data_r5ambsf
# 
_audit.revision_id     1_0 
_audit.creation_date   ? 
_audit.update_record   'Initial release' 
# 
_cell.entry_id      5amb 
_cell.length_a      72.9794 
_cell.length_b      76.9497 
_cell.length_c      83.2195 
_cell.angle_alpha   88.6300 
_cell.angle_beta    64.1400 
_cell.angle_gamma   75.2200 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.97625 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   1.550 
_diffrn_reflns.pdbx_d_res_low    74.508 
_diffrn_reflns.limit_h_max       47 
_diffrn_reflns.limit_h_min       -41 
_diffrn_reflns.limit_k_max       49 
_diffrn_reflns.limit_k_min       -49 
_diffrn_reflns.limit_l_max       53 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            227596 
_diffrn_reflns.pdbx_number_obs   200050 
# 
_entry.id   5amb 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               5amb 
_symmetry.space_group_name_H-M   'P 1' 
_symmetry.Int_Tables_number      1 
# 
_symmetry_equiv.id           1 
_symmetry_equiv.pos_as_xyz   'X,  Y,  Z' 
# 
#
loop_
_refln.crystal_id
_refln.wavelength_id
_refln.scale_group_code
_refln.index_h
_refln.index_k
_refln.index_l
_refln.status
_refln.F_meas_au
_refln.F_meas_sigma_au
_refln.intensity_meas
_refln.intensity_sigma
_refln.pdbx_I_plus
_refln.pdbx_I_plus_sigma
_refln.pdbx_I_minus
_refln.pdbx_I_minus_sigma
_refln.pdbx_F_plus
_refln.pdbx_F_plus_sigma
_refln.pdbx_F_minus
_refln.pdbx_F_minus_sigma
_refln.pdbx_anom_difference
_refln.pdbx_anom_difference_sigma
1 1 1  -41   -4    1 o   52.699   17.400   44.146   24.411   0.0000   0.0000   44.146   24.411  ?   ?    52.699   17.400 0.000000 17.39969 
1 1 1  -41   -3    1 f   30.896   13.263   4.9225   16.865   0.0000   0.0000   4.9225   16.865  ?   ?    30.896   13.263 0.000000 13.26343 
1 1 1  -40  -14    1 o   35.357   15.658   12.491   25.127   0.0000   0.0000   12.491   25.127  ?   ?    35.357   15.658 0.000000 15.65838 
1 1 1  -40  -13    1 o   73.163   17.487   90.442   28.929   0.0000   0.0000   90.442   28.929  ?   ?    73.163   17.487 0.000000 17.48666 
1 1 1  -40  -12    1 o   23.255   11.124 -15.0741   16.786   0.0000   0.0000 -15.0741   16.786  ?   ?    23.255   11.124 0.000000 11.12358 
1 1 1  -40  -12    2 o   25.844   11.995  -5.7798   17.024   0.0000   0.0000  -5.7798   17.024  ?   ?    25.844   11.995 0.000000 11.99498 
1 1 1  -40  -11    1 o   79.953   15.246   96.379   26.924   0.0000   0.0000   96.379   26.924  ?   ?    79.953   15.246 0.000000 15.24596 
1 1 1  -40  -11    2 o   32.989   14.215   9.5645   19.509   0.0000   0.0000   9.5645   19.509  ?   ?    32.989   14.215 0.000000 14.21495 
1 1 1  -40  -10    1 o   23.292   11.084 -13.9599   16.223   0.0000   0.0000 -13.9599   16.223  ?   ?    23.292   11.084 0.000000 11.08401 
1 1 1  -40  -10    2 o   40.676   15.763   24.723   20.969   0.0000   0.0000   24.723   20.969  ?   ?    40.676   15.763 0.000000 15.76275 
1 1 1  -40  -10    3 o   34.664   14.534   13.614   19.454   0.0000   0.0000   13.614   19.454  ?   ?    34.664   14.534 0.000000 14.53369 
1 1 1  -40   -9    1 o   35.336   14.697   12.979   19.656   0.0000   0.0000   12.979   19.656  ?   ?    35.336   14.697 0.000000 14.69653 
1 1 1  -40   -9    2 o   25.144   11.322  -1.8936   13.726   0.0000   0.0000  -1.8936   13.726  ?   ?    25.144   11.322 0.000000 11.32192 
1 1 1  -40   -9    3 o   31.268   13.684   5.8073   18.666   0.0000   0.0000   5.8073   18.666  ?   ?    31.268   13.684 0.000000 13.68378 
1 1 1  -40   -8    1 o   31.992   13.767   6.4748   18.251   0.0000   0.0000   6.4748   18.251  ?   ?    31.992   13.767 0.000000 13.76691 
1 1 1  -40   -8    2 o   36.692   14.952   16.052   19.805   0.0000   0.0000   16.052   19.805  ?   ?    36.692   14.952 0.000000 14.95172 
1 1 1  -40   -8    3 f   24.280   11.075  -3.8593   13.658   0.0000   0.0000  -3.8593   13.658  ?   ?    24.280   11.075 0.000000 11.07534 
1 1 1  -40   -8    4 o   33.117   13.589   11.841   16.500   0.0000   0.0000   11.841   16.500  ?   ?    33.117   13.589 0.000000 13.58872 
1 1 1  -40   -7    1 o   27.498   12.501  -3.7029   17.214   0.0000   0.0000  -3.7029   17.214  ?   ?    27.498   12.501 0.000000 12.50062 
1 1 1  -40   -7    2 o   31.847   13.834   5.6623   18.778   0.0000   0.0000   5.6623   18.778  ?   ?    31.847   13.834 0.000000 13.83409 
1 1 1  -40   -7    3 o   41.376   15.831   25.044   20.960   0.0000   0.0000   25.044   20.960  ?   ?    41.376   15.831 0.000000 15.83074 
1 1 1  -40   -7    4 o   38.916   15.375   20.679   20.271   0.0000   0.0000   20.679   20.271  ?   ?    38.916   15.375 0.000000 15.37470 
1 1 1  -40   -6    1 o   97.749   15.198  137.364   32.951   0.0000   0.0000  137.364   32.951  ?   ?    97.749   15.198 0.000000 15.19818 
1 1 1  -40   -6    2 o   72.638   16.770   81.347   27.361   0.0000   0.0000   81.347   27.361  ?   ?    72.638   16.770 0.000000 16.77045 
1 1 1  -40   -6    3 o   54.482   16.038   46.314   21.372   0.0000   0.0000   46.314   21.372  ?   ?    54.482   16.038 0.000000 16.03750 
1 1 1  -40   -6    4 o   51.699   16.952   43.349   23.186   0.0000   0.0000   43.349   23.186  ?   ?    51.699   16.952 0.000000 16.95221 
1 1 1  -40   -5    1 o   25.352   11.948 -13.0429   17.996   0.0000   0.0000 -13.0429   17.996  ?   ?    25.352   11.948 0.000000 11.94803 
1 1 1  -40   -5    2 o   49.320   15.956   37.019   20.578   0.0000   0.0000   37.019   20.578  ?   ?    49.320   15.956 0.000000 15.95615 
1 1 1  -40   -5    3 o   54.562   17.019   47.431   23.591   0.0000   0.0000   47.431   23.591  ?   ?    54.562   17.019 0.000000 17.01913 
1 1 1  -40   -5    4 o   28.588   12.912  -1.9763   18.010   0.0000   0.0000  -1.9763   18.010  ?   ?    28.588   12.912 0.000000 12.91228 
1 1 1  -40   -4    1 o   31.501   13.463   5.6160   17.236   0.0000   0.0000   5.6160   17.236  ?   ?    31.501   13.463 0.000000 13.46334 
1 1 1  -40   -4    2 o   32.577   14.218   4.7674   20.033   0.0000   0.0000   4.7674   20.033  ?   ?    32.577   14.218 0.000000 14.21798 
1 1 1  -40   -4    3 o   39.069   15.750   18.470   21.708   0.0000   0.0000   18.470   21.708  ?   ?    39.069   15.750 0.000000 15.75028 
1 1 1  -40   -3    1 o   91.902   14.841  118.514   30.203   0.0000   0.0000  118.514   30.203  ?   ?    91.902   14.841 0.000000 14.84133 
1 1 1  -40   -3    2 o   42.215   16.293   23.958   22.337   0.0000   0.0000   23.958   22.337  ?   ?    42.215   16.293 0.000000 16.29309 
1 1 1  -40   -3    3 o   69.145   16.299   71.320   25.412   0.0000   0.0000   71.320   25.412  ?   ?    69.145   16.299 0.000000 16.29940 
1 1 1  -40   -2    1 o   56.451   17.492   49.057   24.966   0.0000   0.0000   49.057   24.966  ?   ?    56.451   17.492 0.000000 17.49179 
1 1 1  -40   -2    2 o   51.916   17.451   41.367   24.534   0.0000   0.0000   41.367   24.534  ?   ?    51.916   17.451 0.000000 17.45103 
1 1 1  -40   -2    3 o   69.835   16.113   71.655   25.271   0.0000   0.0000   71.655   25.271  ?   ?    69.835   16.113 0.000000 16.11266 
1 1 1  -40   -1    1 o   28.464   12.797  -2.8342   17.459   0.0000   0.0000  -2.8342   17.459  ?   ?    28.464   12.797 0.000000 12.79722 
1 1 1  -40   -1    2 o   59.372   17.581   53.991   25.623   0.0000   0.0000   53.991   25.623  ?   ?    59.372   17.581 0.000000 17.58150 
1 1 1  -40    0    1 o   48.669   16.216   34.008   21.191   0.0000   0.0000   34.008   21.191  ?   ?    48.669   16.216 0.000000 16.21630 
1 1 1  -40    1    1 o   26.017   11.368   0.0001   12.840   0.0000   0.0000   0.0001   12.840  ?   ?    26.017   11.368 0.000000 11.36811 
1 1 1  -39  -19    1 o   59.732   18.613   72.943   28.223   0.0000   0.0000   72.943   28.223  ?   ?    59.732   18.613 0.000000 18.61253 
1 1 1  -39  -18    1 o   40.071   15.486   26.976   20.199   0.0000   0.0000   26.976   20.199  ?   ?    40.071   15.486 0.000000 15.48630 
1 1 1  -39  -17    2 o   38.821   15.046   24.362   19.109   0.0000   0.0000   24.362   19.109  ?   ?    38.821   15.046 0.000000 15.04636 
1 1 1  -39  -16    1 o   51.923   16.561   46.275   22.222   0.0000   0.0000   46.275   22.222  ?   ?    51.923   16.561 0.000000 16.56054 
1 1 1  -39  -16    2 o   21.942   10.670 -20.2740   17.062   0.0000   0.0000 -20.2740   17.062  ?   ?    21.942   10.670 0.000000 10.67013 
1 1 1  -39  -16    3 o   28.181   12.594   2.9614   16.634   0.0000   0.0000   2.9614   16.634  ?   ?    28.181   12.594 0.000000 12.59392 
1 1 1  -39  -15    1 o   39.813   15.947   23.361   22.102   0.0000   0.0000   23.361   22.102  ?   ?    39.813   15.947 0.000000 15.94709 
1 1 1  -39  -15    2 o   19.153   9.3425 -19.1085   13.362   0.0000   0.0000 -19.1085   13.362  ?   ?    19.153   9.3425 0.000000 9.342466 
1 1 1  -39  -15    3 o   33.754   14.656   11.729   21.057   0.0000   0.0000   11.729   21.057  ?   ?    33.754   14.656 0.000000 14.65617 
1 1 1  -39  -14    1 o   31.384   14.355  -0.9228   23.147   0.0000   0.0000  -0.9228   23.147  ?   ?    31.384   14.355 0.000000 14.35462 
1 1 1  -39  -14    2 o   32.469   13.611   10.406   17.057   0.0000   0.0000   10.406   17.057  ?   ?    32.469   13.611 0.000000 13.61096 
1 1 1  -39  -14    3 o   31.838   14.038   6.7757   19.984   0.0000   0.0000   6.7757   19.984  ?   ?    31.838   14.038 0.000000 14.03801 
1 1 1  -39  -14    4 o   33.138   15.388   2.9727   28.068   0.0000   0.0000   2.9727   28.068  ?   ?    33.138   15.388 0.000000 15.38789 
1 1 1  -39  -13    1 o   57.141   17.702   54.834   25.570   0.0000   0.0000   54.834   25.570  ?   ?    57.141   17.702 0.000000 17.70182 
1 1 1  -39  -13    2 o   49.793   18.393   43.928   27.757   0.0000   0.0000   43.928   27.757  ?   ?    49.793   18.393 0.000000 18.39292 
1 1 1  -39  -13    3 o   34.132   14.606   11.477   20.331   0.0000   0.0000   11.477   20.331  ?   ?    34.132   14.606 0.000000 14.60589 
1 1 1  -39  -13    4 o   19.018   9.5208 -39.2781   17.546   0.0000   0.0000 -39.2781   17.546  ?   ?    19.018   9.5208 0.000000 9.520834 
1 1 1  -39  -13    5 o   59.337   19.244   71.434   29.922   0.0000   0.0000   71.434   29.922  ?   ?    59.337   19.244 0.000000 19.24432 
1 1 1  -39  -12    1 o   25.719   11.720  -4.1177   15.246 -11.0109   30.451  -1.8118   17.612   32.932   15.527   28.302   12.777 4.630217 20.10820 
1 1 1  -39  -12    2 o   23.785   11.305 -13.8955   16.774   0.0000   0.0000 -13.8955   16.774  ?   ?    23.785   11.305 0.000000 11.30510 
1 1 1  -39  -12    3 o   71.669   17.096   83.425   27.694   0.0000   0.0000   83.425   27.694  ?   ?    71.669   17.096 0.000000 17.09629 
1 1 1  -39  -12    4 f   34.945   14.123   15.533   17.502   0.0000   0.0000   15.533   17.502  ?   ?    34.945   14.123 0.000000 14.12278 
1 1 1  -39  -12    5 o   50.957   16.257   44.763   21.413   0.0000   0.0000   44.763   21.413  ?   ?    50.957   16.257 0.000000 16.25694 
1 1 1  -39  -11    1 o   26.036   12.124  -9.1279   17.613 -13.0302   30.502  -7.1758   21.573   32.800   15.487   29.356   13.583 3.443947 20.59964 
1 1 1  -39  -11    2 o   69.336   16.845   75.190   26.506   0.0000   0.0000   75.190   26.506  ?   ?    69.336   16.845 0.000000 16.84469 
1 1 1  -39  -11    3 o   48.075   16.796   37.614   22.782   0.0000   0.0000   37.614   22.782  ?   ?    48.075   16.796 0.000000 16.79580 
1 1 1  -39  -11    4 o   32.412   13.510   10.592   16.665   0.0000   0.0000   10.592   16.665  ?   ?    32.412   13.510 0.000000 13.51048 
1 1 1  -39  -11    5 o   22.120   10.403  -8.8802   13.514   0.0000   0.0000  -8.8802   13.514  ?   ?    22.120   10.403 0.000000 10.40269 
1 1 1  -39  -11    6 o   31.600   13.351   10.117   16.617   0.0000   0.0000   10.117   16.617  ?   ?    31.600   13.351 0.000000 13.35100 
1 1 1  -39  -10    1 o   54.640   15.115   43.984   19.571   70.145   35.008   32.092   23.604   62.528   20.843   46.263   16.983 16.26541 26.88617 
1 1 1  -39  -10    2 o   36.498   13.238   17.398   14.280 -16.3484   32.442   25.507   15.903   33.015   15.701   42.314   14.047 -9.298450 21.06724 
1 1 1  -39  -10    3 o   42.700   16.154   27.021   21.673   0.0000   0.0000   27.021   21.673  ?   ?    42.700   16.154 0.000000 16.15428 
1 1 1  -39  -10    4 o   26.161   12.131  -6.6767   17.350   0.0000   0.0000  -6.6767   17.350  ?   ?    26.161   12.131 0.000000 12.13084 
1 1 1  -39  -10    5 o   41.387   15.169   26.441   18.820   0.0000   0.0000   26.441   18.820  ?   ?    41.387   15.169 0.000000 15.16938 
1 1 1  -39  -10    6 o   26.967   12.129  -0.0002   15.702   0.0000   0.0000  -0.0002   15.702  ?   ?    26.967   12.129 0.000000 12.12910 
1 1 1  -39   -9    1 o   50.046   14.385   35.891   17.379   38.096   28.627   34.603   21.870   49.432   18.595   48.140   16.473 1.291759 24.84270 
1 1 1  -39   -9    2 o   29.094   12.398   4.5014   14.540 -17.3775   24.557   16.313   18.043   28.800   13.686   36.982   14.537 -8.181623 19.96592 
1 1 1  -39   -9    3 o   14.388   7.2031 -25.9449   10.047   0.0000   0.0000 -25.9449   10.047  ?   ?    14.388   7.2031 0.000000 7.203057 
1 1 1  -39   -9    4 o   42.126   16.102   26.550   21.669   0.0000   0.0000   26.550   21.669  ?   ?    42.126   16.102 0.000000 16.10156 
1 1 1  -39   -9    5 o   54.856   17.412   51.471   24.590   0.0000   0.0000   51.471   24.590  ?   ?    54.856   17.412 0.000000 17.41214 
1 1 1  -39   -9    6 f   22.070   10.655 -17.9166   16.244   0.0000   0.0000 -17.9166   16.244  ?   ?    22.070   10.655 0.000000 10.65519 
1 1 1  -39   -9    7 o   19.532   9.6319 -26.5450   15.463   0.0000   0.0000 -26.5450   15.463  ?   ?    19.532   9.6319 0.000000 9.631908 
1 1 1  -39   -8    1 o   41.400   13.922   23.357   15.614   30.105   24.246   18.576   20.410   45.864   17.143   39.330   15.461 6.534653 23.08514 
1 1 1  -39   -8    2 o   67.045   12.793   61.200   18.945   46.054   29.913   71.345   24.480   52.888   19.164   69.802   15.682 -16.91357 24.76239 
1 1 1  -39   -8    3 f   28.547   12.342   3.1877   14.805   9.4020   25.426  -0.0003   18.211   36.516   15.976   29.523   13.187 6.992632 20.71499 
1 1 1  -39   -8    4 o   57.268   15.930   50.977   21.674   0.0000   0.0000   50.977   21.674  ?   ?    57.268   15.930 0.000000 15.93049 
1 1 1  -39   -8    5 o   43.791   16.300   29.960   21.877   0.0000   0.0000   29.960   21.877  ?   ?    43.791   16.300 0.000000 16.30013 
1 1 1  -39   -8    6 o   51.260   17.149   44.564   23.696   0.0000   0.0000   44.564   23.696  ?   ?    51.260   17.149 0.000000 17.14946 
1 1 1  -39   -8    7 o   47.268   16.957   37.574   23.351   0.0000   0.0000   37.574   23.351  ?   ?    47.268   16.957 0.000000 16.95707 
1 1 1  -39   -7    1 o   76.131   12.127   76.399   20.455   94.451   32.448   64.494   26.350   78.526   18.356   65.358   17.314 13.16762 25.23288 
1 1 1  -39   -7    2 o   59.182   13.929   49.128   18.582   65.616   29.903   38.757   23.716   63.473   19.041   50.425   17.157 13.04850 25.63075 
1 1 1  -39   -7    3 o   57.807   13.909   47.575   18.208   47.099   29.234   47.876   23.272   53.035   18.980   55.381   16.838 -2.345444 25.37232 
1 1 1  -39   -7    4 o   51.995   16.943   43.300   23.179   0.0000   0.0000   43.300   23.179  ?   ?    51.995   16.943 0.000000 16.94313 
1 1 1  -39   -7    5 o   30.887   13.589   3.8531   18.628   0.0000   0.0000   3.8531   18.628  ?   ?    30.887   13.589 0.000000 13.58859 
1 1 1  -39   -7    6 o   58.143   17.359   56.236   24.897   0.0000   0.0000   56.236   24.897  ?   ?    58.143   17.359 0.000000 17.35899 
1 1 1  -39   -6    1 o  109.890   10.290  152.212   25.620  197.244   39.206  118.653   33.846  120.109   14.534   90.377   16.959 29.73190 22.33495 
1 1 1  -39   -6    2 o   99.046   10.760  125.656   24.039  170.561   37.329   93.839   31.421  110.232   15.174   78.537   17.858 31.69469 23.43398 
1 1 1  -39   -6    3 o   84.963   10.949   93.910   20.831   62.962   30.915  119.647   28.193   60.923   19.544   93.220   13.592 -32.29625 23.80588 
1 1 1  -39   -6    4 o   15.647   7.7577 -22.5615   10.527   0.0000   0.0000 -22.5615   10.527  ?   ?    15.647   7.7577 0.000000 7.757665 
1 1 1  -39   -6    5 o   39.819   14.779   22.117   17.961   0.0000   0.0000   22.117   17.961  ?   ?    39.819   14.779 0.000000 14.77924 
1 1 1  -39   -6    6 o   23.959   11.307 -11.8139   16.219   0.0000   0.0000 -11.8139   16.219  ?   ?    23.959   11.307 0.000000 11.30705 
1 1 1  -39   -5    1 o   80.176   11.429   82.915   20.412  138.542   33.689   50.649   25.658  100.096   15.155   57.881   17.696 42.21546 23.29906 
1 1 1  -39   -5    2 o   30.563   13.295   2.7156   17.395   0.0000   0.0000   2.7156   17.395  ?   ?    30.563   13.295 0.000000 13.29525 
1 1 1  -39   -5    3 o   46.201   14.489   30.531   17.074   64.207   27.808   10.153   21.632   63.515   18.177   35.684   15.161 27.83125 23.67018 
1 1 1  -39   -5    4 o   50.042   13.542   35.544   15.910   26.900   28.241   39.563   19.257   43.990   17.881   51.591   15.233 -7.601131 23.48971 
1 1 1  -39   -5    5 o   60.927   17.048   58.702   24.743   0.0000   0.0000   58.702   24.743  ?   ?    60.927   17.048 0.000000 17.04803 
1 1 1  -39   -5    6 o   43.833   16.266   28.535   21.755   0.0000   0.0000   28.535   21.755  ?   ?    43.833   16.266 0.000000 16.26622 
1 1 1  -39   -4    1 f   49.772   13.841   34.063   16.364   42.518   27.561   29.459   20.337   53.114   18.479   46.083   15.881 7.031670 24.36573 
1 1 1  -39   -4    2 o   56.161   14.464   44.444   18.735   40.282   29.449   47.273   24.284   51.207   18.940   55.877   17.241 -4.670345 25.61138 
1 1 1  -39   -4    3 o   16.698   8.2177 -20.9620   11.063  -6.3367   21.942 -25.9467   12.810   30.218   13.879   17.516   8.6618 12.70189 16.36009 
1 1 1  -39   -4    4 o   34.434   13.459   13.315   15.393   15.124   25.606   12.291   19.261   38.986   16.527   35.480   14.633 3.505455 22.07408 
1 1 1  -39   -4    5 o   46.677   16.380   32.829   21.682   0.0000   0.0000   32.829   21.682  ?   ?    46.677   16.380 0.000000 16.37963 
1 1 1  -39   -4    6 o   23.081   10.955 -13.8175   15.640   0.0000   0.0000 -13.8175   15.640  ?   ?    23.081   10.955 0.000000 10.95464 
1 1 1  -39   -3    1 o   57.922   14.328   46.316   18.918   75.038   29.403   26.027   24.713   70.845   18.054   44.792   17.177 26.05313 24.91973 
1 1 1  -39   -3    2 o   71.443   12.761   68.119   20.133   78.935   31.095   60.313   26.418   71.223   18.780   63.034   17.608 8.189178 25.74339 
1 1 1  -39   -3    3 o   29.570   12.017   7.1326   12.752 -28.6236   23.865   21.420   15.086   26.342   12.765   40.002   13.682 -13.65944 18.71238 
1 1 1  -39   -3    4 o   49.089   14.855   34.917   18.142  -2.1696   28.298   60.800   23.640   34.779   15.894   63.906   16.136 -29.12682 22.64928 
1 1 1  -39   -3    5 o   51.737   17.347   41.706   24.244   0.0000   0.0000   41.706   24.244  ?   ?    51.737   17.347 0.000000 17.34716 
1 1 1  -39   -2    1 o   39.851   14.309   20.090   16.632   31.501   25.567   11.718   21.899   47.658   17.644   37.321   15.516 10.33747 23.49588 
1 1 1  -39   -2    2 o   32.743   13.319   9.2188   15.682   22.908   24.721   0.0000   20.287   42.957   16.976   31.547   14.015 11.40971 22.01378 
1 1 1  -39   -2    3 f   63.364   13.054   54.467   18.331   67.267   29.981   46.826   23.165   64.970   18.959   55.861   16.760 9.109455 25.30496 
1 1 1  -39   -2    4 o   83.631   12.046   92.305   22.430   82.851   34.338   99.341   29.624   70.516   20.204   82.661   16.212 -12.14514 25.90479 
1 1 1  -39   -2    5 f   37.654   15.452   14.626   21.337   0.0000   0.0000   14.626   21.337  ?   ?    37.654   15.452 0.000000 15.45167 
1 1 1  -39   -1    1 o   84.639   10.983   91.036   20.808   94.756   32.973   88.574   26.823   79.736   18.411   80.131   15.157 -0.3945389 23.84710 
1 1 1  -39   -1    2 o   38.033   14.118   17.609   16.389   17.756   25.873   17.511   21.181   41.158   16.966   39.510   15.682 1.647758 23.10304 
1 1 1  -39   -1    3 o   70.324   12.344   65.537   19.175   86.784   31.211   52.655   24.302   75.387   18.256   59.248   17.004 16.13897 24.94837 
1 1 1  -39   -1    4 o   36.219   15.069   11.518   20.676   0.0000   0.0000   11.518   20.676  ?   ?    36.219   15.069 0.000000 15.06910 
1 1 1  -39    0    1 o   36.032   12.864   15.708   13.421   5.1108   25.206   19.901   15.856   36.453   15.928   39.623   13.998 -3.170223 21.20517 
1 1 1  -39    0    2 o   20.143   9.5149 -11.0591   11.533 -36.6899   22.428  -1.8451   13.447   24.101   11.829   25.702   11.415 -1.600864 16.43829 
1 1 1  -39    0    3 o   65.565   13.380   58.174   19.430   59.167   30.356   57.484   25.288   61.016   19.344   62.071   17.185 -1.054424 25.87494 
1 1 1  -39    0    4 o   18.347   8.8576 -15.5894   11.224 -22.0942   22.662 -13.4751   12.920   27.005   12.919   20.838   9.9092 6.167097 16.28202 
1 1 1  -39    1    1 o   66.769   12.667   58.690   18.679   83.094   30.088   43.387   23.827   75.407   17.709   54.636   17.113 20.77069 24.62681 
1 1 1  -39    1    2 o   44.130   13.005   26.146   14.047  -4.2106   25.928   38.757   16.712   33.805   15.358   53.295   13.627 -19.48975 20.53177 
1 1 1  -39    1    3 o   39.032   13.950   19.249   15.786   44.310   26.621   5.6559   19.606   54.251   18.178   33.468   14.333 20.78226 23.14866 
1 1 1  -39    2    1 o   49.138   13.997   32.888   16.527   57.947   27.563   18.820   20.652   62.310   18.177   40.415   15.648 21.89545 23.98512 
1 1 1  -39    2    2 o   15.464   7.7122 -27.1119   11.033 -14.8053   24.483 -30.2478   12.359   30.205   14.140   16.338   8.1504 13.86625 16.32076 
1 1 1  -39    2    3 o   45.694   13.942   28.330   15.937   11.949   26.462   37.652   19.963   39.469   16.769   51.668   15.571 -12.19899 22.88365 
1 1 1  -39    3    1 o   32.883   12.453   11.418   12.888   28.118   24.945   5.3375   15.053   46.317   17.372   30.632   12.810 15.68486 21.58437 
1 1 1  -39    3    2 o   24.078   10.855  -4.1651   12.662   7.4416   23.180  -9.1007   15.116   36.447   15.596   24.588   11.374 11.85954 19.30303 
1 1 1  -39    4    1 o   50.384   14.584   34.617   17.806   52.469   27.146   21.135   23.589   59.734   18.191   42.747   16.676 16.98655 24.67742 
1 1 1  -39    5    1 o   46.601   17.679   27.527   25.999   27.527   25.999   0.0000   0.0000   46.601   17.679  ?   ?  0.000000 17.67861 
1 1 1  -38  -23    1 o   34.017   15.550   17.522   27.110   0.0000   0.0000   17.522   27.110  ?   ?    34.017   15.550 0.000000 15.55000 
1 1 1  -38  -22    1 f   24.012   11.833 -25.9381   23.199   0.0000   0.0000 -25.9381   23.199  ?   ?    24.012   11.833 0.000000 11.83296 
1 1 1  -38  -22    2 o   28.930   13.831  -3.9189   25.877   0.0000   0.0000  -3.9189   25.877  ?   ?    28.930   13.831 0.000000 13.83090 
1 1 1  -38  -21    1 o   24.182   11.899 -26.5914   23.165   0.0000   0.0000 -26.5914   23.165  ?   ?    24.182   11.899 0.000000 11.89869 
1 1 1  -38  -21    2 o   22.608   11.226 -32.9084   22.348   0.0000   0.0000 -32.9084   22.348  ?   ?    22.608   11.226 0.000000 11.22552 
1 1 1  -38  -20    1 o   28.656   13.316  -1.8805   21.076   0.0000   0.0000  -1.8805   21.076  ?   ?    28.656   13.316 0.000000 13.31588 
1 1 1  -38  -20    2 o   32.587   15.018   6.7077   25.997   0.0000   0.0000   6.7077   25.997  ?   ?    32.587   15.018 0.000000 15.01779 
1 1 1  -38  -20    3 o   39.048   16.269   28.345   24.151   0.0000   0.0000   28.345   24.151  ?   ?    39.048   16.269 0.000000 16.26943 
1 1 1  -38  -19    1 o   29.087   13.394  -0.9311   20.618   0.0000   0.0000  -0.9311   20.618  ?   ?    29.087   13.394 0.000000 13.39363 
1 1 1  -38  -19    2 o   41.529   17.587   32.280   28.948   0.0000   0.0000   32.280   28.948  ?   ?    41.529   17.587 0.000000 17.58747 
1 1 1  -38  -19    4 o   22.765   11.081 -18.7855   18.516   0.0000   0.0000 -18.7855   18.516  ?   ?    22.765   11.081 0.000000 11.08075 
1 1 1  -38  -18    1 o   40.809   14.392   25.927   16.754  -0.9786   25.583   46.131   22.169   31.716   14.715   51.643   16.548 -19.92698 22.14452 
1 1 1  -38  -18    3 o   63.764   20.283   86.432   33.351   0.0000   0.0000   86.432   33.351  ?   ?    63.764   20.283 0.000000 20.28251 
1 1 1  -38  -18    4 o   47.873   18.893   50.992   30.583   0.0000   0.0000   50.992   30.583  ?   ?    47.873   18.893 0.000000 18.89343 
1 1 1  -38  -17    1 o   22.378   10.558 -10.0588   14.125   0.0000   0.0000 -10.0588   14.125  ?   ?    22.378   10.558 0.000000 10.55814 
1 1 1  -38  -17    2 o   78.968   17.701  106.367   31.251   0.0000   0.0000  106.367   31.251  ?   ?    78.968   17.701 0.000000 17.70149 
1 1 1  -38  -17    3 o   62.959   16.723   67.631   24.541   0.0000   0.0000   67.631   24.541  ?   ?    62.959   16.723 0.000000 16.72291 
1 1 1  -38  -17    4 o   51.211   16.836   47.677   22.863   0.0000   0.0000   47.677   22.863  ?   ?    51.211   16.836 0.000000 16.83596 
1 1 1  -38  -17    5 o   50.497   19.264   57.675   30.978   0.0000   0.0000   57.675   30.978  ?   ?    50.497   19.264 0.000000 19.26401 
1 1 1  -38  -16    1 o   85.989   18.490  123.981   35.364  123.981   35.364   0.0000   0.0000   85.989   18.490  ?   ?  0.000000 18.48988 
1 1 1  -38  -16    2 o   29.346   12.286   7.3079   13.873  -0.0002   23.727   11.104   17.101   31.619   14.489   32.778   13.676 -1.158821 19.92417 
1 1 1  -38  -16    3 o   25.202   11.894 -10.3952   17.948   0.0000   0.0000 -10.3952   17.948  ?   ?    25.202   11.894 0.000000 11.89375 
1 1 1  -38  -16    4 o   28.820   13.191  -0.9657   19.586   0.0000   0.0000  -0.9657   19.586  ?   ?    28.820   13.191 0.000000 13.19058 
1 1 1  -38  -16    5 o   33.971   14.760   12.835   21.389   0.0000   0.0000   12.835   21.389  ?   ?    33.971   14.760 0.000000 14.76032 
1 1 1  -38  -16    6 f   30.837   13.937   6.0599   21.024   0.0000   0.0000   6.0599   21.024  ?   ?    30.837   13.937 0.000000 13.93721 
1 1 1  -38  -15    1 o   22.909   10.654  -7.5818   13.532 -26.9162   21.829   4.4850   17.245   24.655   12.008   30.352   13.220 -5.696585 17.85926 
1 1 1  -38  -15    2 o   62.995   17.695   66.942   26.601   0.0000   0.0000   66.942   26.601  ?   ?    62.995   17.695 0.000000 17.69466 
1 1 1  -38  -15    3 o   65.060   13.761   62.224   19.882   40.019   29.525   80.647   26.894   47.085   18.570   70.310   16.896 -23.22406 25.10609 
1 1 1  -38  -15    4 o   45.182   15.876   33.550   20.374   0.0000   0.0000   33.550   20.374  ?   ?    45.182   15.876 0.000000 15.87608 
1 1 1  -38  -15    5 o   48.765   16.285   41.176   21.370   0.0000   0.0000   41.176   21.370  ?   ?    48.765   16.285 0.000000 16.28540 
1 1 1  -38  -15    6 o   62.137   19.394   79.257   30.630   0.0000   0.0000   79.257   30.630  ?   ?    62.137   19.394 0.000000 19.39430 
1 1 1  -38  -14    1 o   43.216   15.443   27.526   19.348   0.0000   0.0000   27.526   19.348  ?   ?    43.216   15.443 0.000000 15.44348 
1 1 1  -38  -14    2 o   37.281   14.000   18.671   16.211   12.699   25.547   22.696   20.976   37.078   16.121   40.219   15.714 -3.141075 22.51272 
1 1 1  -38  -14    3 f   98.035   10.536  126.752   23.307  126.092   35.682  127.244   30.780   87.058   18.453   92.464   15.037 -5.405487 23.80399 
1 1 1  -38  -14    4 o   58.463   16.573   56.094   23.226   0.0000   0.0000   56.094   23.226  ?   ?    58.463   16.573 0.000000 16.57293 
1 1 1  -38  -14    5 o   41.527   17.713   27.265   29.725   0.0000   0.0000   27.265   29.725  ?   ?    41.527   17.713 0.000000 17.71252 
1 1 1  -38  -14    6 o   42.060   17.981   31.896   30.756   0.0000   0.0000   31.896   30.756  ?   ?    42.060   17.981 0.000000 17.98075 
1 1 1  -38  -14    7 o   45.728   18.912   45.941   32.293   0.0000   0.0000   45.941   32.293  ?   ?    45.728   18.912 0.000000 18.91170 
1 1 1  -38  -13    1 f   43.140   14.607   26.707   17.188   3.8064   32.035   35.966   20.369   37.434   17.032   48.726   15.883 -11.29197 23.28847 
1 1 1  -38  -13    2 o   36.708   14.404   16.677   17.686   24.296   29.930   12.589   21.923   42.618   17.957   36.151   15.307 6.466957 23.59609 
1 1 1  -38  -13    3 o   35.673   13.291   16.594   14.551   21.882   24.753   13.802   17.987   40.459   16.627   35.055   14.262 5.404266 21.90596 
1 1 1  -38  -13    4 o   57.888   15.834   52.607   21.616   39.792   29.339   67.823   31.969   47.833   18.615   60.219   19.913 -12.38548 27.25887 
1 1 1  -38  -13    5 o   45.230   18.505   35.705   30.488   0.0000   0.0000   35.705   30.488  ?   ?    45.230   18.505 0.000000 18.50513 
1 1 1  -38  -13    6 o   50.702   19.599   53.413   32.355   0.0000   0.0000   53.413   32.355  ?   ?    50.702   19.599 0.000000 19.59857 
1 1 1  -38  -13    7 o   52.377   20.071   61.877   33.728   0.0000   0.0000   61.877   33.728  ?   ?    52.377   20.071 0.000000 20.07107 
1 1 1  -38  -12    1 f   81.063   12.560   88.499   22.586   80.653   37.397   93.004   28.338   66.692   21.505   79.493   16.103 -12.80103 26.86551 
1 1 1  -38  -12    2 o   23.974   11.419 -15.6700   17.293   4.8415   29.272 -26.6658   21.433   36.651   16.516   24.698   11.998 11.95324 20.41427 
1 1 1  -38  -12    3 f   30.252   12.374   8.1486   13.629   1.9803   28.336   10.005   15.545   35.198   16.016   32.289   13.212 2.909264 20.76230 
1 1 1  -38  -12    4 o   49.090   15.499   37.140   19.507   51.755   26.750   20.541   28.509   55.086   18.215   40.728   17.358 14.35763 25.16184 
1 1 1  -38  -12    5 o   27.715   13.371 -22.0029   25.473   0.0000   0.0000 -22.0029   25.473  ?   ?    27.715   13.371 0.000000 13.37128 
1 1 1  -38  -12    6 o   40.070   17.332   22.557   29.220   0.0000   0.0000   22.557   29.220  ?   ?    40.070   17.332 0.000000 17.33202 
1 1 1  -38  -12    7 o   34.319   15.831   5.0306   28.986   0.0000   0.0000   5.0306   28.986  ?   ?    34.319   15.831 0.000000 15.83082 
1 1 1  -38  -12    8 o   53.497   20.214   65.048   33.912   0.0000   0.0000   65.048   33.912  ?   ?    53.497   20.214 0.000000 20.21427 
1 1 1  -38  -11    1 o   36.458   14.781   13.822   19.239   39.908   32.057  -0.8631   24.052   50.339   19.495   33.119   14.944 17.22050 24.56316 
1 1 1  -38  -11    2 o   47.396   15.262   32.981   18.839   76.326   33.666   13.219   22.732   66.495   20.259   37.251   15.670 29.24422 25.61238 
1 1 1  -38  -11    3 o   54.173   14.924   43.336   19.124   43.436   33.790   43.289   23.197   50.562   19.889   52.452   16.939 -1.889359 26.12431 
1 1 1  -38  -11    4 o   49.779   13.785   35.815   16.269   61.661   26.572   20.317   20.576   61.456   17.824   39.377   15.511 22.07911 23.62797 
1 1 1  -38  -11    5 o   26.876   11.741   1.9047   13.688 -11.4128   20.673   12.302   18.266   27.290   12.844   34.367   14.219 -7.077429 19.16131 
1 1 1  -38  -11    6 f   43.663   17.135   31.045   25.033   0.0000   0.0000   31.045   25.033  ?   ?    43.663   17.135 0.000000 17.13541 
1 1 1  -38  -11    7 o   29.140   13.977 -15.9677   26.906   0.0000   0.0000 -15.9677   26.906  ?   ?    29.140   13.977 0.000000 13.97713 
1 1 1  -38  -11    8 o   65.486   21.445   94.250   37.109   0.0000   0.0000   94.250   37.109  ?   ?    65.486   21.445 0.000000 21.44465 
1 1 1  -38  -11    9 o   29.888   14.319 -12.6260   28.055   0.0000   0.0000 -12.6260   28.055  ?   ?    29.888   14.319 0.000000 14.31925 
1 1 1  -38  -10    1 o   35.174   13.583   13.875   15.529   14.248   25.877   13.665   19.413   39.354   16.646   36.641   14.850 2.713196 22.30700 
1 1 1  -38  -10    2 o   36.939   12.853   17.718   13.334 -38.7214   30.166   31.423   14.865   28.460   13.916   47.558   13.180 -19.09794 19.16644 
1 1 1  -38  -10    3 o   37.444   14.225   17.535   16.846   9.8563   31.775   20.537   19.869   39.300   17.495   39.851   15.370 -0.5506134 23.28773 
1 1 1  -38  -10    4 o   28.187   12.150   3.1423   14.265 -22.1845   24.279   16.494   17.628   27.540   13.227   36.868   14.406 -9.327978 19.55726 
1 1 1  -38  -10    5 o   44.970   13.200   28.912   14.497   6.2044   23.332   43.189   18.501   34.262   15.135   53.940   14.606 -19.67887 21.03301 
1 1 1  -38  -10    6 o   52.301   17.313   46.209   24.164   0.0000   0.0000   46.209   24.164  ?   ?    52.301   17.313 0.000000 17.31316 
1 1 1  -38  -10    7 o   54.276   17.472   51.360   24.693   0.0000   0.0000   51.360   24.693  ?   ?    54.276   17.472 0.000000 17.47187 
1 1 1  -38  -10    8 o   32.295   14.117   8.1110   19.817   0.0000   0.0000   8.1110   19.817  ?   ?    32.295   14.117 0.000000 14.11687 
1 1 1  -38  -10    9 o   50.618   17.613   46.864   25.039   0.0000   0.0000   46.864   25.039  ?   ?    50.618   17.613 0.000000 17.61302 
1 1 1  -38   -9    1 o   34.776   13.284   13.541   14.744   33.256   30.728   7.6443   16.805   48.319   18.978   32.542   13.566 15.77781 23.32821 
1 1 1  -38   -9    2 o   51.304   14.821   37.707   18.406   42.609   33.439   35.576   22.047   51.755   19.946   49.073   16.543 2.681927 25.91338 
1 1 1  -38   -9    3 f   21.352   9.8723  -6.8216   11.368  -8.8667   23.712  -6.2112   12.954   30.597   14.186   23.213   10.662 7.384609 17.74610 
1 1 1  -38   -9    4 o   43.137   14.422   26.326   16.759   51.377   27.147   10.898   21.304   56.216   18.337   35.727   15.107 20.48870 23.75881 
1 1 1  -38   -9    5 o   18.728   9.1691 -21.7675   13.224   34.062   22.291 -52.0903   16.428   47.010   16.599   16.798   8.5083 30.21189 18.65221 
1 1 1  -38   -9    6 o   32.201   12.930   11.089   14.569   10.601   22.024   11.469   19.426   35.054   15.104   34.412   14.481 0.6418419 20.92468 
1 1 1  -38   -9    7 f   30.471   13.003   6.8641   16.032   0.0000   0.0000   6.8641   16.032  ?   ?    30.471   13.003 0.000000 13.00276 
1 1 1  -38   -9    8 o   49.913   17.211   43.287   23.885   0.0000   0.0000   43.287   23.885  ?   ?    49.913   17.211 0.000000 17.21076 
1 1 1  -38   -9    9 o   36.845   15.259   17.580   21.064   0.0000   0.0000   17.580   21.064  ?   ?    36.845   15.259 0.000000 15.25925 
1 1 1  -38   -8    1 o   83.642   10.718   88.919   20.079   94.135   29.844   84.605   27.140   80.877   16.652   77.324   15.844 3.553444 22.98465 
1 1 1  -38   -8    2 o   88.027   10.207   98.000   20.217  105.667   31.179   92.438   26.556   85.508   16.504   81.586   14.741 3.922020 22.12847 
1 1 1  -38   -8    3 o   29.262   12.953  -0.0000   17.175   0.0000   0.0000  -0.0000   17.175  ?   ?    29.262   12.953 0.000000 12.95296 
1 1 1  -38   -8    4 o   41.529   12.965   23.613   13.688   2.0152   22.595   36.135   17.204   33.182   14.763   50.315   14.264 -17.13330 20.52825 
1 1 1  -38   -8    5 o   41.398   14.561   24.014   17.142   85.631   27.994 -12.9502   21.682   75.159   16.683   27.967   13.160 47.19181 21.24870 
1 1 1  -38   -8    6 o   25.150   11.386  -3.0786   14.104   14.821   22.214 -15.1672   18.256   37.048   15.532   24.702   11.756 12.34608 19.47917 
1 1 1  -38   -8    7 o   49.095   17.027   39.861   23.392   0.0000   0.0000   39.861   23.392  ?   ?    49.095   17.027 0.000000 17.02732 
1 1 1  -38   -8    8 o   90.130   16.571  127.726   32.977   0.0000   0.0000  127.726   32.977  ?   ?    90.130   16.571 0.000000 16.57076 
1 1 1  -38   -8    9 o   63.915   17.825   69.859   27.098   0.0000   0.0000   69.859   27.098  ?   ?    63.915   17.825 0.000000 17.82531 
1 1 1  -38   -7    1 o  121.004   9.7884  181.738   26.921  196.078   40.646  170.533   35.932  119.705   15.151  112.624   14.235 7.080551 20.78851 
1 1 1  -38   -7    2 o  122.799   9.8593  188.114   27.522  218.463   41.633  164.557   36.680  126.571   14.617  109.260   15.043 17.31070 20.97475 
1 1 1  -38   -7    3 o   67.709   12.262   60.715   18.332   96.112   30.836   41.365   22.799   80.758   17.184   52.769   16.768 27.98848 24.00957 
1 1 1  -38   -7    4 o   41.209   14.572   22.955   17.186   29.348   29.894   19.800   21.004   46.038   18.510   40.101   15.708 5.936314 24.27686 
1 1 1  -38   -7    5 o   40.064   14.202   21.864   16.332   41.301   26.621   10.132   20.681   50.869   18.122   35.111   14.867 15.75788 23.43987 
1 1 1  -38   -7    6 o   54.268   14.387   43.164   18.186   59.292   29.273   33.026   23.208   58.649   19.035   46.200   16.859 12.44888 25.42805 
1 1 1  -38   -7    7 o   49.274   14.161   35.981   16.844   5.4431   25.391   59.982   22.510   34.678   15.524   62.485   15.728 -27.80679 22.09917 
1 1 1  -38   -7    8 o   45.390   16.490   32.759   22.168   0.0000   0.0000   32.759   22.168  ?   ?    45.390   16.490 0.000000 16.48994 
1 1 1  -38   -6    1 o   97.141   10.042  117.598   22.041  111.501   34.922  121.634   28.415   87.353   18.037   96.105   13.250 -8.751762 22.38022 
1 1 1  -38   -6    2 o   60.474   13.441   49.482   18.151   58.368   29.208   43.892   23.167   61.400   18.901   54.747   16.830 6.652676 25.30840 
1 1 1  -38   -6    3 o   24.162   11.040  -5.9445   13.645  -8.9391   23.368  -4.3951   16.809   30.767   14.200   27.501   12.443 3.265594 18.88026 
1 1 1  -38   -6    4 o   58.840   13.582   47.753   17.949   14.204   28.761   69.152   22.971   40.346   17.321   70.160   14.751 -29.81442 22.75060 
1 1 1  -38   -6    5 o   48.102   13.720   32.704   15.869   47.726   28.175   25.724   19.206   54.122   18.691   42.821   15.376 11.30005 24.20325 
1 1 1  -38   -6    6 o   51.373   13.341   37.392   15.850  -2.1205   27.791   56.442   19.296   34.106   15.648   63.174   13.718 -29.06824 20.80956 
1 1 1  -38   -6    7 o   63.870   13.605   58.060   19.310   19.602   30.820   82.911   24.775   41.096   17.788   75.286   14.882 -34.19019 23.19261 
1 1 1  -38   -6    8 o  118.095   15.000  203.702   39.693   0.0000   0.0000  203.702   39.693  ?   ?   118.095   15.000 0.000000 14.99970 
1 1 1  -38   -5    1 f   83.281   11.248   88.164   20.926   77.504   32.449   95.752   27.379   71.286   19.360   84.067   14.744 -12.78153 24.33531 
1 1 1  -38   -5    2 o   33.067   12.635   11.512   13.340   18.523   24.719   8.6305   15.846   41.472   16.776   32.757   13.364 8.715405 21.44814 
1 1 1  -38   -5    3 o   69.317   12.660   63.583   19.377   79.680   30.590   52.795   25.042   72.616   18.366   59.594   17.309 13.02117 25.23755 
1 1 1  -38   -5    4 o   57.316   13.834   45.456   17.968   33.589   28.841   52.983   22.971   48.226   18.540   60.068   16.279 -11.84187 24.67258 
1 1 1  -38   -5    5 o   25.144   11.152  -1.2012   12.794   26.022   24.856 -11.0139   14.923   43.707   17.098   23.413   10.986 20.29401 20.32286 
1 1 1  -38   -5    6 o   26.098   11.770  -2.9277   14.902   40.389   25.171 -26.3025   18.490   50.496   17.654   22.580   11.009 27.91567 20.80497 
1 1 1  -38   -5    7 o   73.256   12.796   73.797   20.707   81.828   32.519   68.320   26.856   69.041   19.623   65.391   17.550 3.649864 26.32657 
1 1 1  -38   -5    8 o   69.151   17.071   74.976   26.896   0.0000   0.0000   74.976   26.896  ?   ?    69.151   17.071 0.000000 17.07064 
1 1 1  -38   -4    1 o   37.196   13.799   16.010   15.655 -14.3646   24.630   36.599   20.278   30.582   14.272   51.251   15.744 -20.66914 21.25028 
1 1 1  -38   -4    2 o   97.551   10.119  118.470   22.300  127.427   35.540  112.653   28.639   94.987   16.943   91.929   14.034 3.057381 22.00014 
1 1 1  -38   -4    3 o   45.849   14.163   28.700   16.383   24.977   26.836   30.911   20.684   44.764   17.688   47.118   16.023 -2.354229 23.86645 
1 1 1  -38   -4    4 o   14.705   7.3662 -28.1466   10.577 -44.9510   21.126 -22.5247   12.219   21.749   10.818   17.698   8.6951 4.051130 13.87933 
1 1 1  -38   -4    5 o   26.275   10.991   3.7676   11.088 -43.8918   22.878   18.401   12.677   23.071   11.438   37.451   12.544 -14.38004 16.97577 
1 1 1  -38   -4    6 o   30.601   12.847   6.4382   15.232   26.749   25.594  -4.7027   18.955   43.894   17.296   28.599   13.046 15.29462 21.66457 
1 1 1  -38   -4    7 o   43.949   14.645   27.791   17.284   10.943   30.717   35.596   20.907   39.045   17.301   48.471   16.106 -9.425819 23.63771 
1 1 1  -38   -4    8 o   42.691   14.500   26.006   16.939   40.509   28.117   17.743   21.222   49.898   18.497   38.530   15.559 11.36738 24.17062 
1 1 1  -38   -3    1 o   45.254   14.361   27.310   16.727   49.864   26.296   11.980   21.679   58.515   17.920   37.792   15.549 20.72298 23.72536 
1 1 1  -38   -3    2 o   37.280   13.619   16.431   15.152   33.383   26.126   7.8396   18.599   49.189   17.897   34.163   14.259 15.02630 22.88294 
1 1 1  -38   -3    3 o   54.544   14.305   40.978   18.105   63.155   28.368   25.737   23.517   64.772   18.300   44.576   16.835 20.19567 24.86641 
1 1 1  -38   -3    4 o   48.395   14.500   32.749   17.349   35.902   27.950   30.772   22.127   49.496   18.424   46.699   16.533 2.796963 24.75478 
1 1 1  -38   -3    5 o   51.978   13.767   37.716   16.663   65.090   28.855   24.021   20.410   64.175   18.563   42.338   15.747 21.83680 24.34224 
1 1 1  -38   -3    6 o   89.565   11.234  104.395   22.560  111.802   34.977   99.119   29.522   84.649   18.539   82.254   16.233 2.394310 24.64118 
1 1 1  -38   -3    7 o   33.926   13.415   12.328   15.444   4.4083   26.478   16.412   19.013   35.736   15.935   37.501   14.866 -1.764671 21.79315 
1 1 1  -38   -2    1 f   23.002   10.487  -5.9058   12.228   0.0003   21.830  -8.6065   14.762   33.184   14.650   24.538   11.311 8.645308 18.50867 
1 1 1  -38   -2    2 o  124.273   9.9371  190.517   28.074  178.118   41.869  200.645   37.841  113.433   16.592  123.942   13.538 -10.50919 21.41416 
1 1 1  -38   -2    3 o   90.416   11.096  103.662   22.518   62.540   34.037  135.670   30.030   62.651   20.539  101.668   13.195 -39.01733 24.41262 
1 1 1  -38   -2    4 o   46.207   14.956   29.698   18.077   42.241   30.280   22.752   22.533   52.596   19.247   42.503   16.375 10.09314 25.27049 
1 1 1  -38   -2    5 o   29.924   12.957   2.7863   16.364   0.0000   0.0000   2.7863   16.364  ?   ?    29.924   12.957 0.000000 12.95694 
1 1 1  -38   -2    6 o   34.202   13.819   11.406   16.750   5.4043   29.614   14.230   20.312   37.676   16.823   37.132   15.138 0.5431328 22.63081 
1 1 1  -38   -2    7 o   22.309   10.497 -11.2011   13.794 -21.0529   27.108  -7.7589   16.024   29.839   14.236   25.456   11.752 4.383486 18.45992 
1 1 1  -38   -1    1 o   63.370   12.619   52.189   17.687   64.511   29.033   44.917   22.304   66.579   18.406   56.748   16.291 9.830883 24.58050 
1 1 1  -38   -1    2 o   32.514   13.165   8.4512   15.239  -3.9465   24.088   16.724   19.677   33.210   14.972   39.224   15.250 -6.014191 21.37142 
1 1 1  -38   -1    3 o   46.789   14.062   29.753   16.298   75.893   26.806   2.6925   20.529   73.162   16.390   33.025   14.403 40.13751 21.81952 
1 1 1  -38   -1    4 o   38.405   13.963   18.316   15.898   0.0003   25.332   30.217   20.420   34.638   15.506   46.529   15.918 -11.89077 22.22218 
1 1 1  -38   -1    5 o   50.298   14.604   35.697   17.829   53.041   27.653   23.356   23.325   58.309   18.459   42.757   16.609 15.55222 24.83180 
1 1 1  -38   -1    6 o   50.881   13.869   36.125   16.617   35.882   28.145   36.255   20.589   49.083   18.444   49.878   15.944 -0.7951164 24.38000 
1 1 1  -38   -1    7 o   39.875   16.753   15.610   25.932   15.610   25.932   0.0000   0.0000   39.875   16.753  ?   ?  0.000000 16.75306 
1 1 1  -38    0    1 o   36.366   13.510   14.737   15.013   39.586   25.084   0.8665   18.740   53.155   17.641   31.502   13.750 21.65294 22.36699 
1 1 1  -38    0    2 o   29.868   12.620   3.9243   14.848  -5.9405   23.379   10.593   19.222   32.176   14.604   35.937   14.697 -3.760582 20.71932 
1 1 1  -38    0    3 f   37.591   15.202   13.507   20.295   0.0000   0.0000   13.507   20.295  ?   ?    37.591   15.202 0.000000 15.20232 
1 1 1  -38    0    4 o   51.166   13.851   35.927   16.641   66.729   27.625   18.384   20.849   66.914   17.728   39.999   15.656 26.91494 23.65145 
1 1 1  -38    0    5 o   48.056   14.595   32.303   17.491   34.141   27.042   30.981   22.934   48.640   18.119   46.852   16.805 1.787815 24.71281 
1 1 1  -38    0    6 o   50.429   17.034   37.418   23.375   0.0000   0.0000   37.418   23.375  ?   ?    50.429   17.034 0.000000 17.03420 
1 1 1  -38    1    1 o   71.933   11.871   65.944   18.893   94.353   30.167   47.609   24.235   82.840   16.466   58.095   17.072 24.74516 23.71826 
1 1 1  -38    1    2 o   89.878   10.608  100.977   21.437   91.424   33.265  107.762   28.034   78.951   18.674   90.276   13.999 -11.32487 23.33855 
1 1 1  -38    1    3 o   28.547   12.034   3.7201   13.453   2.0396   23.802   4.5089   16.308   34.779   15.328   31.062   13.179 3.717041 20.21503 
1 1 1  -38    1    4 o   30.264   12.312   7.0382   13.402 -48.1870   23.650   33.159   16.265   23.267   11.552   49.229   13.839 -25.96207 18.02685 
1 1 1  -38    1    5 o  100.677   10.461  127.625   23.792  127.034   37.492  128.023   30.784   92.587   18.313   97.366   14.210 -4.779037 23.17977 
1 1 1  -38    1    6 o   47.869   18.309   31.953   28.031   31.953   28.031   0.0000   0.0000   47.869   18.309  ?   ?  0.000000 18.30908 
1 1 1  -38    2    1 o   73.457   11.524   68.358   18.769   81.173   30.109   60.213   24.002   75.666   17.678   66.051   16.019 9.615143 23.85625 
1 1 1  -38    2    2 o   82.271   11.030   85.305   20.278   88.820   32.020   82.951   26.203   78.258   18.194   78.131   15.177 0.1268463 23.69288 
1 1 1  -38    2    3 o   31.059   12.612   7.4406   14.032   20.497   24.290   0.9011   17.191   42.463   16.813   30.125   13.159 12.33769 21.35005 
1 1 1  -38    2    4 o   63.989   12.660   54.061   17.913   50.545   29.181   56.187   22.691   57.555   19.025   63.078   15.743 -5.522591 24.69369 
1 1 1  -38    2    5 o   44.187   18.176   21.653   29.618   21.653   29.618   0.0000   0.0000   44.187   18.176  ?   ?  0.000000 18.17647 
1 1 1  -38    3    1 f   28.920   12.542   0.8538   15.382   0.0000   0.0000   0.8538   15.382  ?   ?    28.920   12.542 0.000000 12.54175 
1 1 1  -38    3    2 o   44.069   13.640   25.661   15.186   42.308   25.583   16.603   18.871   54.300   17.807   38.883   14.984 15.41745 23.27231 
1 1 1  -38    3    3 o   44.514   13.737   26.442   15.417   34.000   26.021   22.354   19.137   49.471   17.881   42.106   15.318 7.364704 23.54471 
1 1 1  -38    3    4 o   36.017   15.627   5.2962   23.903   5.2962   23.903   0.0000   0.0000   36.017   15.627  ?   ?  0.000000 15.62696 
1 1 1  -38    4    1 o   65.829   12.976   56.559   18.885   60.530   28.157   53.311   25.462   64.611   18.224   61.176   17.356 3.434952 25.16660 
1 1 1  -38    4    2 o   19.924   9.5283 -14.8980   12.303   11.158   21.406 -27.7506   15.034   37.333   15.414   19.635   9.6466 17.69757 18.18409 
1 1 1  -38    4    3 o   65.584   18.850   64.251   29.844   64.251   29.844   0.0000   0.0000   65.584   18.850  ?   ?  0.000000 18.85018 
1 1 1  -38    4    4 o   32.569   13.061   9.0379   14.843   13.857   28.649   7.2696   17.354   41.451   17.523   33.189   13.807 8.261906 22.30854 
1 1 1  -38    5    1 o   21.697   10.289 -14.2909   13.740  -5.9948   21.367 -20.1410   17.942   30.926   14.007   24.140   11.534 6.786207 18.14461 
1 1 1  -38    5    2 o   46.657   18.194   26.595   28.072   26.595   28.072   0.0000   0.0000   46.657   18.194  ?   ?  0.000000 18.19392 
1 1 1  -38    5    3 o   45.702   14.492   27.826   17.038   11.527   26.372   39.504   22.323   39.850   16.827   53.113   16.553 -13.26278 23.60430 
1 1 1  -38    6    1 o   26.002   12.366 -20.1913   20.125 -20.1913   20.125   0.0000   0.0000   26.002   12.366  ?   ?  0.000000 12.36563 
1 1 1  -38    6    2 o   48.278   14.283   31.171   16.916   13.425   25.611   44.903   22.530   40.430   16.792   56.727   16.401 -16.29728 23.47244 
1 1 1  -38    7    1 o   57.551   13.619   43.793   17.686   53.113   27.493   37.214   23.099   60.821   18.261   52.033   16.911 8.787689 24.88862 
1 1 1  -37  -26    1 o   49.516   18.433   66.245   27.978   0.0000   0.0000   66.245   27.978  ?   ?    49.516   18.433 0.000000 18.43313 
1 1 1  -37  -25    1 o   33.327   15.308   17.440   26.702   0.0000   0.0000   17.440   26.702  ?   ?    33.327   15.308 0.000000 15.30811 
1 1 1  -37  -25    2 o   34.351   15.650   22.780   27.169   0.0000   0.0000   22.780   27.169  ?   ?    34.351   15.650 0.000000 15.65043 
1 1 1  -37  -24    1 o   41.788   17.657   41.841   29.067   0.0000   0.0000   41.841   29.067  ?   ?    41.788   17.657 0.000000 17.65662 
1 1 1  -37  -24    2 o   31.662   14.237   12.631   21.616   0.0000   0.0000   12.631   21.616  ?   ?    31.662   14.237 0.000000 14.23663 
1 1 1  -37  -24    3 o   38.754   17.020   36.764   29.111   0.0000   0.0000   36.764   29.111  ?   ?    38.754   17.020 0.000000 17.02037 
1 1 1  -37  -23    1 o   36.192   15.604   21.508   23.533   0.0000   0.0000   21.508   23.533  ?   ?    36.192   15.604 0.000000 15.60376 
1 1 1  -37  -23    2 o   33.463   15.362   13.368   26.836   0.0000   0.0000   13.368   26.836  ?   ?    33.463   15.362 0.000000 15.36167 
1 1 1  -37  -23    3 f   39.314   16.968   34.158   27.886   0.0000   0.0000   34.158   27.886  ?   ?    39.314   16.968 0.000000 16.96790 
1 1 1  -37  -22    1 o   42.175   15.068   30.801   18.417   36.341   28.280   26.721   24.269   42.465   17.642   39.101   16.302 3.363586 24.02061 
1 1 1  -37  -22    2 o   23.443   11.623 -32.9078   23.629   0.0000   0.0000 -32.9078   23.629  ?   ?    23.443   11.623 0.000000 11.62286 
1 1 1  -37  -22    3 o   32.816   15.180   9.6036   26.922   0.0000   0.0000   9.6036   26.922  ?   ?    32.816   15.180 0.000000 15.17968 
1 1 1  -37  -22    4 o   17.615   8.8819 -41.2448   16.739   0.0000   0.0000 -41.2448   16.739  ?   ?    17.615   8.8819 0.000000 8.881886 
1 1 1  -37  -21    1 o   56.669   14.977   52.306   19.748   37.997   30.396   62.756   25.976   43.906   18.270   57.845   17.828 -13.93870 25.52704 
1 1 1  -37  -21    2 o   38.688   15.180   24.772   19.642   29.928   27.600   19.480   27.961   40.456   17.155   36.982   16.440 3.474236 23.76043 
1 1 1  -37  -21    3 o   49.061   19.054   55.877   30.690   0.0000   0.0000   55.877   30.690  ?   ?    49.061   19.054 0.000000 19.05376 
1 1 1  -37  -21    4 o   25.578   12.235 -10.6468   20.304   0.0000   0.0000 -10.6468   20.304  ?   ?    25.578   12.235 0.000000 12.23473 
1 1 1  -37  -21    5 o   38.389   16.267   28.710   24.792   0.0000   0.0000   28.710   24.792  ?   ?    38.389   16.267 0.000000 16.26750 
1 1 1  -37  -20    1 o   52.000   15.872   45.123   20.650   16.981   29.312   72.853   29.097   37.873   16.835   62.367   18.799 -24.49321 25.23552 
1 1 1  -37  -20    2 o   38.610   16.842   22.074   28.076   22.074   28.076   0.0000   0.0000   38.610   16.842  ?   ?  0.000000 16.84181 
1 1 1  -37  -20    3 o   32.269   14.924   3.7427   26.004   0.0000   0.0000   3.7427   26.004  ?   ?    32.269   14.924 0.000000 14.92410 
1 1 1  -37  -20    4 o   27.376   12.838  -4.7787   20.334   0.0000   0.0000  -4.7787   20.334  ?   ?    27.376   12.838 0.000000 12.83824 
1 1 1  -37  -20    6 o   34.199   15.129   16.997   23.396   0.0000   0.0000   16.997   23.396  ?   ?    34.199   15.129 0.000000 15.12929 
1 1 1  -37  -19    1 o   57.826   15.127   52.155   20.278   48.687   27.760   56.123   29.693   51.479   18.486   54.381   19.161 -2.901554 26.62506 
1 1 1  -37  -19    2 o   21.276   10.208 -14.2772   14.375 -25.7550   23.342  -7.2636   18.246   25.287   12.338   26.212   12.250 -0.9245739 17.38597 
1 1 1  -37  -19    3 o   19.320   9.5944 -30.8871   16.354 -66.0540   23.071   4.6302   23.185   19.680   9.9806   32.028   14.539 -12.34780 17.63542 
1 1 1  -37  -19    5 o   33.255   15.245   7.7307   26.307   0.0000   0.0000   7.7307   26.307  ?   ?    33.255   15.245 0.000000 15.24518 
1 1 1  -37  -19    6 o   51.531   18.370   57.328   27.361   0.0000   0.0000   57.328   27.361  ?   ?    51.531   18.370 0.000000 18.37032 
1 1 1  -37  -18    1 o   29.432   12.672   5.0017   15.482   4.6429   23.040   5.2971   20.906   33.203   14.831   32.450   14.331 0.7534561 20.62360 
1 1 1  -37  -18    2 o   35.964   14.329   16.814   17.749   41.692   24.114 -12.6012   26.221   49.137   17.271   29.787   14.151 19.35035 22.32820 
1 1 1  -37  -18    4 o   76.576   14.139   89.157   23.907   43.337   34.361  132.150   33.284   45.823   19.270   88.977   16.936 -43.15401 25.65491 
1 1 1  -37  -18    5 o   27.769   13.330 -14.3601   24.573   0.0000   0.0000 -14.3601   24.573  ?   ?    27.769   13.330 0.000000 13.32969 
1 1 1  -37  -18    6 o   36.634   16.237   18.599   27.071   0.0000   0.0000   18.599   27.071  ?   ?    36.634   16.237 0.000000 16.23686 
1 1 1  -37  -18    7 o   58.414   20.379   82.147   33.533   0.0000   0.0000   82.147   33.533  ?   ?    58.414   20.379 0.000000 20.37911 
1 1 1  -37  -17    1 o   43.837   14.449   28.229   16.837   44.517   25.566   15.755   22.374   51.737   17.807   37.528   15.650 14.20874 23.70684 
1 1 1  -37  -17    2 o   52.557   18.527   48.911   27.763   48.911   27.763   0.0000   0.0000   52.557   18.527  ?   ?  0.000000 18.52717 
1 1 1  -37  -17    3 o  103.536   11.408  145.680   26.628  134.502   37.078  157.586   38.265   88.477   18.858   98.040   17.676 -9.562546 25.84648 
1 1 1  -37  -17    4 o   36.848   14.905   18.582   19.515   33.343   28.005   4.6505   27.207   43.746   17.797   34.018   15.561 9.727657 23.64038 
1 1 1  -37  -17    5 o   72.207   18.729   95.019   31.261   0.0000   0.0000   95.019   31.261  ?   ?    72.207   18.729 0.000000 18.72855 
1 1 1  -37  -17    6 o   34.274   14.982   12.628   22.318   0.0000   0.0000   12.628   22.318  ?   ?    34.274   14.982 0.000000 14.98158 
1 1 1  -37  -17    7 o   20.988   10.322 -24.8415   17.360   0.0000   0.0000 -24.8415   17.360  ?   ?    20.988   10.322 0.000000 10.32203 
1 1 1  -37  -17    8 o   37.733   16.457   25.428   26.800   0.0000   0.0000   25.428   26.800  ?   ?    37.733   16.457 0.000000 16.45694 
1 1 1  -37  -16    1 f   26.655   12.319  -7.3496   17.669  -7.3496   17.669   0.0000   0.0000   26.655   12.319  ?   ?  0.000000 12.31858 
1 1 1  -37  -16    2 o   46.524   14.570   32.184   17.271   23.509   26.075   38.964   23.054   41.575   17.073   49.294   16.912 -7.718876 24.03159 
1 1 1  -37  -16    3 o   64.109   12.787   57.984   18.133   47.729   28.345   65.088   23.592   51.679   18.664   64.466   16.031 -12.78769 24.60396 
1 1 1  -37  -16    4 o   92.780   17.287  139.424   35.415   0.0000   0.0000  139.424   35.415  ?   ?    92.780   17.287 0.000000 17.28675 
1 1 1  -37  -16    5 o   51.227   16.121   43.749   21.120   32.904   30.463   53.786   29.307   43.639   18.234   52.789   18.990 -9.149982 26.32654 
1 1 1  -37  -16    6 o   61.279   20.035   76.228   32.397   0.0000   0.0000   76.228   32.397  ?   ?    61.279   20.035 0.000000 20.03511 
1 1 1  -37  -16    7 o   38.163   17.175   19.745   31.537   0.0000   0.0000   19.745   31.537  ?   ?    38.163   17.175 0.000000 17.17495 
1 1 1  -37  -16    8 o   27.081   13.271 -24.2576   27.889   0.0000   0.0000 -24.2576   27.889  ?   ?    27.081   13.271 0.000000 13.27051 
1 1 1  -37  -15    1 o   65.237   12.458   57.551   17.952   66.549   28.525   51.650   23.101   64.348   18.408   58.245   16.534 6.103859 24.74333 
1 1 1  -37  -15    2 o   45.090   14.375   29.479   16.745   33.563   25.446   26.360   22.239   46.618   17.533   42.917   16.334 3.700687 23.96273 
1 1 1  -37  -15    3 o   79.493   15.478   94.217   27.191   0.0000   0.0000   94.217   27.191  ?   ?    79.493   15.478 0.000000 15.47822 
1 1 1  -37  -15    4 o   73.095   12.642   74.662   20.418   93.184   30.486   59.596   27.496   75.063   17.958   58.377   18.397 16.68518 25.70872 
1 1 1  -37  -15    5 o   74.668   12.768   78.876   21.070   75.486   31.726   81.550   28.183   63.374   19.731   69.782   17.618 -6.408203 26.45205 
1 1 1  -37  -15    6 o   25.540   11.707  -3.8353   15.509   0.0000   0.0000  -3.8353   15.509  ?   ?    25.540   11.707 0.000000 11.70744 
1 1 1  -37  -15    7 o   25.564   12.381 -20.6088   22.375   0.0000   0.0000 -20.6088   22.375  ?   ?    25.564   12.381 0.000000 12.38149 
1 1 1  -37  -15    8 o   33.164   15.563   2.0100   29.965   0.0000   0.0000   2.0100   29.965  ?   ?    33.164   15.563 0.000000 15.56278 
1 1 1  -37  -15    9 o   32.427   15.349   1.0299   30.303   0.0000   0.0000   1.0299   30.303  ?   ?    32.427   15.349 0.000000 15.34883 
1 1 1  -37  -14    1 o   22.197   10.334  -8.6307   12.787   1.8125   29.355 -11.0762   14.205   36.584   16.508   22.773   10.696 13.81058 19.66994 
1 1 1  -37  -14    2 f   39.799   15.603   20.032   20.739   0.0000   0.0000   20.032   20.739  ?   ?    39.799   15.603 0.000000 15.60335 
1 1 1  -37  -14    3 o   52.198   13.587   38.961   16.414   52.140   23.236   25.835   23.190   57.710   16.647   42.611   16.559 15.09950 23.48021 
1 1 1  -37  -14    4 o   78.534   12.078   83.960   21.050   82.023   31.125   85.593   28.575   69.228   19.027   73.362   17.278 -4.133980 25.70123 
1 1 1  -37  -14    5 o   63.258   13.040   56.878   18.281   71.202   29.058   47.494   23.519   63.942   18.667   53.501   17.034 10.44051 25.27057 
1 1 1  -37  -14    6 o   50.977   15.118   40.633   18.934   31.395   27.013   49.554   26.547   43.902   17.615   52.803   18.147 -8.901154 25.29008 
1 1 1  -37  -14    7 o   16.765   8.5131 -55.6155   17.163   0.0000   0.0000 -55.6155   17.163  ?   ?    16.765   8.5131 0.000000 8.513119 
1 1 1  -37  -14    8 o   32.118   14.564   4.9979   23.186   0.0000   0.0000   4.9979   23.186  ?   ?    32.118   14.564 0.000000 14.56423 
1 1 1  -37  -14    9 o   39.807   16.901   27.663   26.848   0.0000   0.0000   27.663   26.848  ?   ?    39.807   16.901 0.000000 16.90099 
1 1 1  -37  -14   10 o   35.600   16.550   13.660   32.605   0.0000   0.0000   13.660   32.605  ?   ?    35.600   16.550 0.000000 16.54952 
1 1 1  -37  -13    1 o   41.064   15.124   21.935   18.744   0.0000   0.0000   21.935   18.744  ?   ?    41.064   15.124 0.000000 15.12405 
1 1 1  -37  -13    2 o   32.815   13.703   8.2907   17.187   35.917   31.472  -3.4501   20.516   48.731   19.186   30.218   13.702 18.51327 23.57648 
1 1 1  -37  -13    3 f   33.364   13.348   11.505   15.466   18.842   23.846   6.1772   20.319   39.887   16.348   33.275   14.423 6.612045 21.80069 
1 1 1  -37  -13    4 o   27.064   11.885   1.0626   14.190 -13.5231   22.400   10.840   18.339   28.138   13.282   34.053   14.182 -5.914455 19.43029 
1 1 1  -37  -13    5 o   60.741   14.494   54.390   19.901   22.636   28.378   85.117   27.916   41.455   17.477   73.647   16.895 -32.19201 24.30814 
1 1 1  -37  -13    6 o   41.788   14.855   25.908   17.878   30.283   25.668   21.786   24.916   43.949   17.320   40.203   16.618 3.745934 24.00276 
1 1 1  -37  -13    7 o   48.546   15.551   37.718   19.579   38.279   25.211   36.866   31.078   47.132   17.507   45.739   18.695 1.392883 25.61244 
1 1 1  -37  -13    8 o   43.791   17.473   33.804   26.433   0.0000   0.0000   33.804   26.433  ?   ?    43.791   17.473 0.000000 17.47349 
1 1 1  -37  -13    9 o   44.477   17.695   37.719   27.029   0.0000   0.0000   37.719   27.029  ?   ?    44.477   17.695 0.000000 17.69512 
1 1 1  -37  -13   10 o   31.122   14.761  -4.1839   28.299   0.0000   0.0000  -4.1839   28.299  ?   ?    31.122   14.761 0.000000 14.76103 
1 1 1  -37  -12    1 o   49.080   15.109   33.915   18.664   35.085   32.824   33.357   22.689   49.612   19.575   48.332   16.769 1.280060 25.77580 
1 1 1  -37  -12    2 o   36.863   14.704   14.562   18.712   14.681   31.308   14.495   23.339   41.389   17.921   38.597   16.030 2.791447 24.04464 
1 1 1  -37  -12    3 o   47.358   14.344   32.003   16.909   41.261   30.729   27.983   20.251   50.791   19.231   44.312   15.804 6.479107 24.89128 
1 1 1  -37  -12    4 o   61.132   14.823   54.398   20.556   73.964   27.706   30.439   30.660   68.650   17.542   45.642   18.601 23.00800 25.56836 
1 1 1  -37  -12    5 o   39.176   14.526   20.904   17.341   0.0001   24.978   40.355   24.095   33.205   15.081   50.130   17.286 -16.92510 22.93980 
1 1 1  -37  -12    6 o   50.296   14.483   37.657   17.602   35.199   24.186   40.425   25.666   46.916   17.196   49.409   17.771 -2.493240 24.72928 
1 1 1  -37  -12    7 o   30.320   12.836   7.0271   15.410   4.1293   20.731   10.606   23.038   31.898   14.169   35.216   15.310 -3.318321 20.86059 
1 1 1  -37  -12    8 o   37.224   15.938   16.812   24.235   0.0000   0.0000   16.812   24.235  ?   ?    37.224   15.938 0.000000 15.93820 
1 1 1  -37  -12    9 o   26.557   12.698 -14.2009   21.819   0.0000   0.0000 -14.2009   21.819  ?   ?    26.557   12.698 0.000000 12.69755 
1 1 1  -37  -12   10 f   33.398   15.485   4.1643   28.260   0.0000   0.0000   4.1643   28.260  ?   ?    33.398   15.485 0.000000 15.48518 
1 1 1  -37  -12   11 o   27.919   13.568 -20.3100   27.463   0.0000   0.0000 -20.3100   27.463  ?   ?    27.919   13.568 0.000000 13.56766 
1 1 1  -37  -11    1 o   88.803   12.352  102.538   24.466  107.208   37.878   99.194   32.048   83.063   20.110   82.683   17.456 0.3799744 26.62947 
1 1 1  -37  -11    2 o   27.799   12.690  -6.1308   17.977   9.1550   30.379 -14.3684   22.301   39.641   17.399   28.587   13.419 11.05344 21.97262 
1 1 1  -37  -11    3 o   87.480   10.692   98.067   20.997   97.229   33.764   98.595   26.812   78.697   18.944   84.356   14.380 -5.659103 23.78391 
1 1 1  -37  -11    4 o   36.915   14.336   16.243   17.373  -9.5672   26.976   34.535   22.709   32.173   14.989   47.903   16.767 -15.73000 22.48965 
1 1 1  -37  -11    5 o   35.976   14.358   14.673   17.850   27.480   23.518  -2.7276   27.413   43.708   16.757   33.868   15.540 9.840260 22.85377 
1 1 1  -37  -11    6 o   47.512   14.719   33.399   17.679   29.266   24.081   38.229   26.037   44.305   16.964   48.692   17.843 -4.386616 24.62025 
1 1 1  -37  -11    7 f   42.733   14.660   27.004   17.322   42.218   23.702   9.5648   25.376   50.702   17.153   35.992   15.846 14.71019 23.35226 
1 1 1  -37  -11    8 o   51.539   14.801   41.139   18.407   40.193   25.240   42.214   26.900   48.166   17.581   48.759   18.089 -0.5930023 25.22516 
1 1 1  -37  -11    9 o   78.972   19.291  112.914   34.620   0.0000   0.0000  112.914   34.620  ?   ?    78.972   19.291 0.000000 19.29111 
1 1 1  -37  -11   10 o   52.307   19.893   59.044   32.971   0.0000   0.0000   59.044   32.971  ?   ?    52.307   19.893 0.000000 19.89314 
1 1 1  -37  -11   11 o   49.597   19.591   53.214   32.907   0.0000   0.0000   53.214   32.907  ?   ?    49.597   19.591 0.000000 19.59063 
1 1 1  -37  -10    1 o   27.420   12.463  -5.8914   17.100 -45.0258   29.109   14.730   21.131   27.518   13.500   38.568   15.542 -11.05037 20.58663 
1 1 1  -37  -10    2 o  114.961   10.280  165.575   26.807  209.149   44.093  140.025   33.764  122.260   16.125  101.044   15.033 21.21576 22.04551 
1 1 1  -37  -10    3 o   26.624   12.110  -5.1788   16.181   59.735   30.754 -30.0254   19.027   60.812   19.491   22.531   11.024 38.28020 22.39316 
1 1 1  -37  -10    4 o   55.756   13.836   43.544   17.600   44.856   33.430   43.040   20.701   52.443   20.010   54.026   15.751 -1.583179 25.46584 
1 1 1  -37  -10    5 o   48.035   13.855   32.762   16.096   16.627   23.597   46.801   22.012   39.031   16.156   55.589   16.252 -16.55760 22.91610 
1 1 1  -37  -10    6 o   37.145   13.546   17.960   14.979   6.0292   22.354   27.682   20.179   34.157   14.961   43.721   15.753 -9.564129 21.72534 
1 1 1  -37  -10    7 o   28.391   12.455   1.9924   15.546   2.0536   19.903   1.8968   24.897   31.127   13.852   33.625   15.185 -2.498590 20.55358 
1 1 1  -37  -10    8 o   60.495   20.532   71.125   33.963   0.0000   0.0000   71.125   33.963  ?   ?    60.495   20.532 0.000000 20.53208 
1 1 1  -37  -10    9 o   43.013   18.300   30.022   31.586   0.0000   0.0000   30.022   31.586  ?   ?    43.013   18.300 0.000000 18.29956 
1 1 1  -37  -10   10 o   36.110   16.256   11.312   28.280   0.0000   0.0000   11.312   28.280  ?   ?    36.110   16.256 0.000000 16.25646 
1 1 1  -37  -10   11 o   37.796   16.220   19.035   25.202   0.0000   0.0000   19.035   25.202  ?   ?    37.796   16.220 0.000000 16.21965 
1 1 1  -37   -9    1 o   76.660   19.719   89.166   34.851   89.166   34.851   0.0000   0.0000   76.660   19.719  ?   ?  0.000000 19.71918 
1 1 1  -37   -9    2 o   45.865   14.592   28.699   17.261   11.011   32.366   35.730   20.406   41.465   18.085   50.327   15.847 -8.861572 24.04581 
1 1 1  -37   -9    3 o   75.612   11.673   74.237   19.583   61.757   35.093   79.881   23.600   60.930   20.867   76.666   13.941 -15.73663 25.09547 
1 1 1  -37   -9    4 o   51.976   14.433   38.211   17.808   25.741   30.812   44.466   21.822   45.052   18.537   54.845   16.221 -9.793499 24.63183 
1 1 1  -37   -9    5 o   64.899   12.266   56.422   17.581   48.811   29.213   60.744   22.014   54.814   19.027   65.064   15.058 -10.24981 24.26458 
1 1 1  -37   -9    6 o   25.050   10.836   1.2491   11.422 -18.0364   20.385   10.075   13.790   25.930   12.363   31.792   12.642 -5.861610 17.68264 
1 1 1  -37   -9    7 o   54.088   13.696   41.816   16.996   40.214   24.845   43.224   23.301   50.084   17.537   52.232   16.985 -2.148666 24.41409 
1 1 1  -37   -9    8 o   37.572   13.704   19.333   15.330  -2.1097   22.596   37.621   20.868   31.023   14.187   48.768   16.087 -17.74511 21.44904 
1 1 1  -37   -9    9 o   42.196   14.567   26.872   17.113   26.056   23.819   27.744   24.602   41.547   16.584   42.348   16.871 -0.8005562 23.65712 
1 1 1  -37   -9   10 o   23.992   11.648 -22.4675   20.107   0.0000   0.0000 -22.4675   20.107  ?   ?    23.992   11.648 0.000000 11.64772 
1 1 1  -37   -9   11 o   33.497   15.480   1.0503   27.903   0.0000   0.0000   1.0503   27.903  ?   ?    33.497   15.480 0.000000 15.48049 
1 1 1  -37   -8    1 o   75.493   17.335   81.102   29.367   81.102   29.367   0.0000   0.0000   75.493   17.335  ?   ?  0.000000 17.33545 
1 1 1  -37   -8    2 o   46.589   18.991   25.716   31.967   25.716   31.967   0.0000   0.0000   46.589   18.991  ?   ?  0.000000 18.99141 
1 1 1  -37   -8    3 o   35.820   13.415   14.808   14.863 -11.2395   24.710   29.575   18.606   31.123   14.447   46.228   15.187 -15.10454 20.96116 
1 1 1  -37   -8    4 o   63.290   12.426   53.309   17.386   54.351   29.286   52.743   21.604   58.600   19.041   60.661   15.485 -2.061077 24.54307 
1 1 1  -37   -8    5 o   43.749   14.235   26.509   16.365   29.273   26.443   24.793   20.834   45.812   17.715   42.871   15.917 2.941830 23.81526 
1 1 1  -37   -8    6 o   59.985   13.523   49.906   18.150   40.026   27.734   57.307   24.003   50.586   18.434   61.657   16.611 -11.07075 24.81459 
1 1 1  -37   -8    7 o   47.183   13.941   31.889   16.125   29.835   23.935   33.595   21.820   44.994   16.987   47.141   16.439 -2.147282 23.63889 
1 1 1  -37   -8    8 o   20.840   9.8570 -10.8392   12.454   3.1817   19.735 -20.1179   16.055   31.384   13.889   21.697   10.504 9.687025 17.41367 
1 1 1  -37   -8    9 o   41.054   14.497   24.764   17.004   54.265   26.433   3.9364   22.210   56.040   18.081   32.594   14.560 23.44623 23.21432 
1 1 1  -37   -8   10 o   55.290   17.570   52.599   25.033   0.0000   0.0000   52.599   25.033  ?   ?    55.290   17.570 0.000000 17.57049 
1 1 1  -37   -8   11 o   26.915   12.484  -6.2416   18.392   0.0000   0.0000  -6.2416   18.392  ?   ?    26.915   12.484 0.000000 12.48369 
1 1 1  -37   -7    1 f   43.369   16.444   22.545   22.487   22.545   22.487   0.0000   0.0000   43.369   16.444  ?   ?  0.000000 16.44402 
1 1 1  -37   -7    2 o   48.517   13.665   31.688   15.843   54.260   27.596   20.590   19.350   60.499   18.324   41.161   15.328 19.33837 23.88958 
1 1 1  -37   -7    3 o   36.479   13.770   15.158   15.727   67.550   25.979 -15.1466   19.758   68.488   16.700   26.682   12.558 41.80562 20.89414 
1 1 1  -37   -7    4 o   51.737   13.975   36.997   16.963   25.860   27.431   43.892   21.585   45.006   17.852   55.045   16.094 -10.03851 24.03522 
1 1 1  -37   -7    5 o   36.353   13.750   15.470   15.699   32.224   25.532   5.2858   19.907   47.469   17.621   33.288   14.351 14.18091 22.72564 
1 1 1  -37   -7    6 o   26.994   11.885  -0.0912   14.276   12.008   24.490  -6.3188   17.570   37.894   16.117   27.244   12.478 10.64914 20.38314 
1 1 1  -37   -7    7 o   56.432   13.270   44.343   16.877   37.004   28.911   48.136   20.786   48.682   18.601   57.025   15.498 -8.342575 24.21132 
1 1 1  -37   -7    8 o   85.597   10.703   95.741   20.544   88.930   31.656  100.696   27.002   73.400   18.748   83.701   14.603 -10.30088 23.76447 
1 1 1  -37   -7    9 o   45.911   13.539   30.678   15.220   32.798   24.443   29.335   19.451   45.451   17.164   43.975   15.507 1.475418 23.13200 
1 1 1  -37   -7   10 o   75.286   11.555   76.796   19.307   38.046   29.894  104.529   25.290   47.073   18.647   86.035   13.247 -38.96201 22.87353 
1 1 1  -37   -6    1 f   19.534   9.7975 -50.5457   19.003 -50.5457   19.003   0.0000   0.0000   19.534   9.7975  ?   ?  0.000000 9.797505 
1 1 1  -37   -6    2 o   91.700   17.047  117.908   34.517  117.908   34.517   0.0000   0.0000   91.700   17.047  ?   ?  0.000000 17.04700 
1 1 1  -37   -6    3 o   72.939   11.237   67.905   18.187   49.833   30.311   78.070   22.734   57.185   19.397   76.742   13.410 -19.55732 23.58123 
1 1 1  -37   -6    4 o   48.445   14.027   32.228   16.469   6.7211   27.085   47.193   20.745   37.787   16.511   57.766   15.390 -19.97958 22.57113 
1 1 1  -37   -6    5 o   76.119   11.941   75.512   20.152   87.336   31.830   67.601   26.035   75.879   18.474   67.991   16.802 7.887672 24.97166 
1 1 1  -37   -6    6 o   74.043   11.957   72.055   19.604  118.238   32.238   44.956   24.695   90.959   16.047   54.342   17.471 36.61665 23.72170 
1 1 1  -37   -6    7 o   94.956   11.065  116.926   23.636  119.300   36.445  115.203   31.053   87.115   18.801   89.337   15.737 -2.222107 24.51836 
1 1 1  -37   -6    8 o   48.848   14.047   34.494   16.569   22.225   24.764   44.438   22.295   41.311   16.762   53.444   16.525 -12.13277 23.53754 
1 1 1  -37   -6    9 o   86.934   11.393  100.657   22.159  122.308   32.817   82.513   30.042   89.509   16.605   70.715   18.369 18.79325 24.76143 
1 1 1  -37   -6   10 o   33.821   13.841   11.969   17.062   0.0000   0.0000   11.969   17.062  ?   ?    33.821   13.841 0.000000 13.84109 
1 1 1  -37   -5    1 o   58.699   18.775   49.805   28.545   49.805   28.545   0.0000   0.0000   58.699   18.775  ?   ?  0.000000 18.77458 
1 1 1  -37   -5    2 o   79.346   17.989   90.438   31.963   90.438   31.963   0.0000   0.0000   79.346   17.989  ?   ?  0.000000 17.98851 
1 1 1  -37   -5    3 o   88.005   10.079   96.351   19.968  137.623   30.754   66.270   26.255  102.470   13.414   68.050   16.906 34.42030 21.58068 
1 1 1  -37   -5    4 o  117.688   9.8342  171.607   26.290  168.529   39.921  173.964   34.935  109.893   16.343  114.827   13.531 -4.934570 21.21738 
1 1 1  -37   -5    5 o   41.357   13.991   22.554   15.770   20.672   25.904   23.662   19.878   42.601   17.194   42.648   15.597 -0.4660416E-01 23.21399 
1 1 1  -37   -5    6 o   41.288   13.252   22.884   14.213   7.0309   26.053   29.602   16.960   37.058   16.193   46.104   14.437 -9.045628 21.69461 
1 1 1  -37   -5    7 o   26.855   12.266  -5.5141   16.822   0.0000   0.0000  -5.5141   16.822  ?   ?    26.855   12.266 0.000000 12.26561 
1 1 1  -37   -5    8 o   78.975   12.175   83.643   21.335  121.828   32.788   55.601   28.097   90.642   16.382   57.979   18.635 32.66314 24.81219 
1 1 1  -37   -5    9 o   64.825   13.246   58.801   19.019   43.689   28.105   71.569   25.833   51.103   18.567   68.056   16.688 -16.95301 24.96439 
1 1 1  -37   -5   10 o   39.303   14.136   21.335   16.240   15.810   26.082   24.834   20.753   38.792   16.570   41.749   15.805 -2.956970 22.89880 
1 1 1  -37   -4    1 o   64.255   18.720   59.800   29.250   59.800   29.250   0.0000   0.0000   64.255   18.720  ?   ?  0.000000 18.71986 
1 1 1  -37   -4    2 o   36.652   15.818   5.5628   24.229   5.5628   24.229   0.0000   0.0000   36.652   15.818  ?   ?  0.000000 15.81772 
1 1 1  -37   -4    3 o   92.720   17.164  120.989   35.139  120.989   35.139   0.0000   0.0000   92.720   17.164  ?   ?  0.000000 17.16382 
1 1 1  -37   -4    4 o   32.687   13.121   9.2218   14.997   40.585   24.553  -9.4433   18.941   53.042   17.447   27.763   12.803 25.27958 21.64104 
1 1 1  -37   -4    5 o   30.380   12.554   6.1994   14.214  -3.9526   23.233   12.272   17.969   32.363   14.637   35.808   14.366 -3.444115 20.50929 
1 1 1  -37   -4    6 o   39.496   14.432   19.721   17.015   0.0000   0.0000   19.721   17.015  ?   ?    39.496   14.432 0.000000 14.43188 
1 1 1  -37   -4    7 f   23.157   10.742  -8.2501   13.624   1.0334   23.666 -12.8515   16.661   33.590   15.016   24.457   11.517 9.133802 18.92376 
1 1 1  -37   -4    8 o   61.640   14.042   53.669   19.398  102.997   30.647   20.698   25.055   83.158   16.657   41.151   16.799 42.00702 23.65730 
1 1 1  -37   -4    9 o   34.819   13.289   14.509   14.746   31.721   21.803   0.0000   20.018   45.999   16.399   30.745   13.772 15.25389 21.41474 
1 1 1  -37   -4   10 o   42.551   14.050   25.719   15.916   41.811   23.892   12.880   21.342   51.364   17.221   36.351   15.231 15.01262 22.98979 
1 1 1  -37   -3    1 o   48.319   17.790   29.932   25.930   29.932   25.930   0.0000   0.0000   48.319   17.790  ?   ?  0.000000 17.78964 
1 1 1  -37   -3    2 f   47.889   17.755   29.710   25.907   29.710   25.907   0.0000   0.0000   47.889   17.755  ?   ?  0.000000 17.75469 
1 1 1  -37   -3    3 o   29.475   13.640 -11.4122   21.766 -11.4122   21.766   0.0000   0.0000   29.475   13.640  ?   ?  0.000000 13.63968 
1 1 1  -37   -3    4 o   58.467   14.405   46.547   19.181   94.085   32.673   21.551   23.693   80.503   18.141   42.929   16.722 37.57375 24.67191 
1 1 1  -37   -3    5 f   82.556   11.156   86.682   20.574   62.523   31.932  103.829   26.902   63.261   19.811   88.362   13.726 -25.10099 24.10124 
1 1 1  -37   -3    6 o   43.493   13.663   25.637   15.177   19.301   29.739   27.868   17.648   42.942   17.985   44.988   14.792 -2.045677 23.28602 
1 1 1  -37   -3    7 o   81.362   12.279   87.537   22.190  118.651   36.286   68.949   28.046   87.953   18.580   66.897   17.926 21.05614 25.81780 
1 1 1  -37   -3    8 o   24.106   11.030  -5.6314   13.681 -24.5102   26.923   0.9410   15.885   28.972   13.919   28.575   12.561 0.3971405 18.74855 
1 1 1  -37   -3    9 o   38.490   13.965   19.476   15.891   13.163   26.204   23.149   19.986   38.532   16.537   41.349   15.541 -2.817020 22.69379 
1 1 1  -37   -2    1 o   64.715   18.411   59.949   28.611   59.949   28.611   0.0000   0.0000   64.715   18.411  ?   ?  0.000000 18.41085 
1 1 1  -37   -2    2 o   31.929   14.430  -5.5818   22.534  -5.5818   22.534   0.0000   0.0000   31.929   14.430  ?   ?  0.000000 14.43012 
1 1 1  -37   -2    3 o   83.139   17.810   98.178   32.922   98.178   32.922   0.0000   0.0000   83.139   17.810  ?   ?  0.000000 17.81011 
1 1 1  -37   -2    4 o   45.053   13.938   26.998   15.859   58.430   26.979   10.401   19.604   63.377   17.826   36.037   14.802 27.34057 23.17049 
1 1 1  -37   -2    5 o   45.400   14.321   27.835   16.657   40.882   26.634   19.455   21.346   52.937   18.177   40.989   15.899 11.94800 24.14912 
1 1 1  -37   -2    6 o   59.659   16.820   52.381   23.989   0.0000   0.0000   52.381   23.989  ?   ?    59.659   16.820 0.000000 16.81956 
1 1 1  -37   -2    7 o   46.197   14.355   29.828   16.801   48.132   27.146   18.465   21.389   55.580   18.349   39.788   15.770 15.79153 24.19400 
1 1 1  -37   -2    8 o   33.893   12.574   13.581   12.998  -3.2118   24.949   19.837   15.228   32.960   15.009   38.853   13.719 -5.893131 20.33452 
1 1 1  -37   -2    9 o   49.329   18.505   37.444   28.305   37.444   28.305   0.0000   0.0000   49.329   18.505  ?   ?  0.000000 18.50470 
1 1 1  -37   -1    1 o   59.376   18.433   50.056   27.709   50.056   27.709   0.0000   0.0000   59.376   18.433  ?   ?  0.000000 18.43257 
1 1 1  -37   -1    2 o   58.186   18.446   48.488   27.603   48.488   27.603   0.0000   0.0000   58.186   18.446  ?   ?  0.000000 18.44565 
1 1 1  -37   -1    3 o   41.585   16.730   17.207   24.439   17.207   24.439   0.0000   0.0000   41.585   16.730  ?   ?  0.000000 16.73021 
1 1 1  -37   -1    4 o   44.547   14.274   26.255   16.495   31.380   25.720   22.675   21.498   48.438   17.737   43.082   16.134 5.356071 23.97688 
1 1 1  -37   -1    5 o   70.467   11.736   63.927   18.292   55.118   29.566   69.389   23.282   60.243   19.089   71.349   14.723 -11.10612 24.10722 
1 1 1  -37   -1    6 o   27.887   12.130   0.9986   14.477  -8.2159   23.873   6.3579   18.207   31.397   14.441   32.946   13.950 -1.549583 20.07846 
1 1 1  -37   -1    7 o   23.118   10.772  -9.5472   13.945 -23.1589   23.208  -1.8563   17.445   27.134   13.006   28.870   12.900 -1.736292 18.31844 
1 1 1  -37   -1    8 o   41.982   17.724   18.360   29.247   18.360   29.247   0.0000   0.0000   41.982   17.724  ?   ?  0.000000 17.72358 
1 1 1  -37   -1    9 o   26.950   11.758   0.8224   13.692 -17.7129   24.043   9.7184   16.657   28.771   13.634   33.352   13.666 -4.581018 19.30375 
1 1 1  -37    0    1 o   85.936   17.173  101.264   32.647  101.264   32.647   0.0000   0.0000   85.936   17.173  ?   ?  0.000000 17.17283 
1 1 1  -37    0    2 o   75.355   18.110   80.423   30.896   80.423   30.896   0.0000   0.0000   75.355   18.110  ?   ?  0.000000 18.11039 
1 1 1  -37    0    3 o   35.154   15.199   3.8363   22.455   3.8363   22.455   0.0000   0.0000   35.154   15.199  ?   ?  0.000000 15.19947 
1 1 1  -37    0    4 o   45.915   13.921   28.048   15.923   66.933   26.876   7.0158   19.766   68.644   17.134   34.654   14.597 33.99047 22.50835 
1 1 1  -37    0    5 o   38.760   13.983   18.405   15.904   2.0152   25.004   29.542   20.611   35.465   15.667   46.575   15.991 -11.11007 22.38641 
1 1 1  -37    0    6 o   30.725   12.724   6.3789   14.645 -28.9303   23.652   28.334   18.650   26.451   12.792   45.458   15.215 -19.00707 19.87723 
1 1 1  -37    0    7 o   55.325   18.983   47.686   29.045   47.686   29.045   0.0000   0.0000   55.325   18.983  ?   ?  0.000000 18.98280 
1 1 1  -37    0    8 o   62.168   13.798   53.063   19.150   66.330   29.987   43.927   24.885   64.921   18.966   53.944   17.554 10.97731 25.84288 
1 1 1  -37    1    1 o  118.749   14.925  183.944   39.734  183.944   39.734   0.0000   0.0000  118.749   14.925  ?   ?  0.000000 14.92474 
1 1 1  -37    1    2 o   84.876   17.379   99.461   32.676   99.461   32.676   0.0000   0.0000   84.876   17.379  ?   ?  0.000000 17.37924 
1 1 1  -37    1    3 o   96.794   16.705  128.058   35.729  128.058   35.729   0.0000   0.0000   96.794   16.705  ?   ?  0.000000 16.70539 
1 1 1  -37    1    4 o  102.711   10.395  130.847   24.139  150.262   36.174  115.262   32.410  105.701   15.380   91.895   15.964 13.80537 22.16695 
1 1 1  -37    1    5 o   75.313   11.654   72.727   19.472   81.250   31.392   67.397   24.825   73.977   18.547   69.355   15.947 4.622017 24.46044 
1 1 1  -37    1    6 o   93.488   10.980  110.815   23.084   84.229   34.984  131.316   30.720   73.046   20.209   99.170   13.894 -26.12383 24.52427 
1 1 1  -37    1    7 o   53.130   14.365   39.222   17.912   36.286   27.767   41.314   23.442   49.971   18.407   53.056   17.018 -3.084862 25.06897 
1 1 1  -37    1    8 o   42.477   14.384   24.189   16.668   27.390   26.508   22.096   21.437   45.562   17.705   41.975   16.022 3.587326 23.87790 
1 1 1  -37    2    1 o   57.093   18.206   45.318   26.858   45.318   26.858   0.0000   0.0000   57.093   18.206  ?   ?  0.000000 18.20591 
1 1 1  -37    2    2 o   85.123   17.096   99.320   32.201   99.320   32.201   0.0000   0.0000   85.123   17.096  ?   ?  0.000000 17.09585 
1 1 1  -37    2    3 o  138.100   14.835  250.473   46.229  250.473   46.229   0.0000   0.0000  138.100   14.835  ?   ?  0.000000 14.83469 
1 1 1  -37    2    4 o   91.577   10.151  103.920   20.953   98.346   33.599  107.467   26.803   82.626   18.228   90.870   13.257 -8.243652 22.53897 
1 1 1  -37    2    5 o   42.196   13.943   23.327   15.675   42.885   25.672   11.702   19.792   54.310   17.839   36.608   14.936 17.70174 23.26614 
1 1 1  -37    2    6 o   53.104   19.539   42.009   31.272   42.009   31.272   0.0000   0.0000   53.104   19.539  ?   ?  0.000000 19.53903 
1 1 1  -37    2    7 o   24.235   11.059  -5.9865   13.637 -15.0541   22.809  -0.9418   17.013   28.965   13.588   29.120   12.891 -0.1552944 18.72969 
1 1 1  -37    3    1 f   65.757   18.043   60.535   28.017   60.535   28.017   0.0000   0.0000   65.757   18.043  ?   ?  0.000000 18.04331 
1 1 1  -37    3    2 o   90.487   16.809  111.341   33.584  111.341   33.584   0.0000   0.0000   90.487   16.809  ?   ?  0.000000 16.80866 
1 1 1  -37    3    3 o   30.837   14.002  -6.8029   21.516  -6.8029   21.516   0.0000   0.0000   30.837   14.002  ?   ?  0.000000 14.00191 
1 1 1  -37    3    4 o   55.872   13.004   41.244   16.342   34.957   26.984   44.885   20.537   50.401   18.210   57.036   15.365 -6.635082 23.82569 
1 1 1  -37    3    5 o   36.281   15.639   6.1632   23.631   6.1632   23.631   0.0000   0.0000   36.281   15.639  ?   ?  0.000000 15.63902 
1 1 1  -37    3    6 o   40.735   13.768   21.446   15.270   27.476   26.389   18.411   18.722   46.183   17.739   39.619   15.008 6.564217 23.23667 
1 1 1  -37    3    7 o   23.723   10.671  -3.7689   12.160   0.0000   0.0000  -3.7689   12.160  ?   ?    23.723   10.671 0.000000 10.67136 
1 1 1  -37    4    1 o   78.094   17.739   84.316   31.032   84.316   31.032   0.0000   0.0000   78.094   17.739  ?   ?  0.000000 17.73922 
1 1 1  -37    4    2 f   79.072   17.732   87.228   31.349   87.228   31.349   0.0000   0.0000   79.072   17.732  ?   ?  0.000000 17.73231 
1 1 1  -37    4    3 o   29.428   13.570 -10.7965   21.271 -10.7965   21.271   0.0000   0.0000   29.428   13.570  ?   ?  0.000000 13.57010 
1 1 1  -37    4    4 o   20.420   10.159 -42.1994   18.671 -42.1994   18.671   0.0000   0.0000   20.420   10.159  ?   ?  0.000000 10.15926 
1 1 1  -37    4    5 o   35.831   13.041   14.910   13.873  -3.1002   24.699   23.212   16.769   33.817   15.211   42.328   14.426 -8.510403 20.96395 
1 1 1  -37    4    6 o   35.970   13.384   14.637   14.747   0.0000   0.0000   14.637   14.747  ?   ?    35.970   13.384 0.000000 13.38421 
1 1 1  -37    5    1 o   25.531   12.175 -21.7570   19.779 -21.7570   19.779   0.0000   0.0000   25.531   12.175  ?   ?  0.000000 12.17456 
1 1 1  -37    5    2 o   27.865   13.264 -23.2035   23.257 -23.2035   23.257   0.0000   0.0000   27.865   13.264  ?   ?  0.000000 13.26355 
1 1 1  -37    5    3 o   24.024   11.619 -26.7039   19.520 -26.7039   19.520   0.0000   0.0000   24.024   11.619  ?   ?  0.000000 11.61867 
1 1 1  -37    5    4 o   39.210   13.633   19.020   15.000   16.179   24.377   20.751   19.029   40.950   16.625   41.405   15.240 -0.4550476 22.55314 
1 1 1  -37    5    5 o   50.743   15.631   35.418   19.970   0.0000   0.0000   35.418   19.970  ?   ?    50.743   15.631 0.000000 15.63065 
1 1 1  -37    6    1 o   67.222   18.373   64.070   29.116   64.070   29.116   0.0000   0.0000   67.222   18.373  ?   ?  0.000000 18.37304 
1 1 1  -37    6    2 o   40.948   16.561   15.584   24.086   15.584   24.086   0.0000   0.0000   40.948   16.561  ?   ?  0.000000 16.56085 
1 1 1  -37    6    3 o   32.507   13.301   7.4863   15.755   8.9804   26.664   6.6848   19.528   39.287   16.767   34.518   14.522 4.769432 22.18187 
1 1 1  -37    6    4 o   47.451   16.471   29.920   21.891   0.0000   0.0000   29.920   21.891  ?   ?    47.451   16.471 0.000000 16.47115 
1 1 1  -37    6    5 o   21.036   10.038 -15.6432   13.498   23.077   20.454 -45.5179   17.966   43.195   15.817   19.340   9.6747 23.85597 18.54132 
1 1 1  -37    7    1 o   69.360   17.956   67.737   28.771   67.737   28.771   0.0000   0.0000   69.360   17.956  ?   ?  0.000000 17.95570 
1 1 1  -37    7    2 o   57.192   18.159   46.295   26.742   46.295   26.742   0.0000   0.0000   57.192   18.159  ?   ?  0.000000 18.15856 
1 1 1  -37    7    3 o   27.080   12.754 -17.1377   20.449 -17.1377   20.449   0.0000   0.0000   27.080   12.754  ?   ?  0.000000 12.75425 
1 1 1  -37    7    4 o   32.720   13.060   8.9669   14.770 -21.6884   23.035   30.369   19.248   27.971   13.281   47.724   15.431 -19.75219 20.35973 
1 1 1  -37    8    1 o   36.499   15.456   6.8588   22.353   6.8588   22.353   0.0000   0.0000   36.499   15.456  ?   ?  0.000000 15.45572 
1 1 1  -37    8    2 o   30.757   13.899  -5.9835   20.899  -5.9835   20.899   0.0000   0.0000   30.757   13.899  ?   ?  0.000000 13.89891 
1 1 1  -37    8    3 o   31.188   12.773   6.4223   14.543 -11.1876   23.035   18.092   18.752   30.724   14.151   40.083   15.056 -9.358963 20.66259 
1 1 1  -37    9    1 o   27.235   13.033 -25.7865   23.089 -25.7865   23.089   0.0000   0.0000   27.235   13.033  ?   ?  0.000000 13.03262 
1 1 1  -37    9    2 o   29.620   13.063  -1.6148   17.311   0.0000   0.0000  -1.6148   17.311  ?   ?    29.620   13.063 0.000000 13.06274 
1 1 1  -37   10    1 o   28.289   12.642  -3.9751   16.760   0.0000   0.0000  -3.9751   16.760  ?   ?    28.289   12.642 0.000000 12.64189 
1 1 1  -36  -29    1 o   27.754   13.459   3.0615   26.645   0.0000   0.0000   3.0615   26.645  ?   ?    27.754   13.459 0.000000 13.45858 
1 1 1  -36  -28    1 o   42.505   18.248   60.834   31.927   0.0000   0.0000   60.834   31.927  ?   ?    42.505   18.248 0.000000 18.24824 
1 1 1  -36  -28    2 o   28.238   13.308   7.1337   22.328   0.0000   0.0000   7.1337   22.328  ?   ?    28.238   13.308 0.000000 13.30814 
1 1 1  -36  -27    1 o   43.547   18.306   56.542   30.989   0.0000   0.0000   56.542   30.989  ?   ?    43.547   18.306 0.000000 18.30605 
1 1 1  -36  -27    2 o   25.630   12.537 -11.9615   24.559   0.0000   0.0000 -11.9615   24.559  ?   ?    25.630   12.537 0.000000 12.53696 
1 1 1  -36  -27    3 o   44.255   17.896   58.108   28.123   0.0000   0.0000   58.108   28.123  ?   ?    44.255   17.896 0.000000 17.89620 
1 1 1  -36  -26    1 f   36.018   15.473   24.783   22.979   0.0000   0.0000   24.783   22.979  ?   ?    36.018   15.473 0.000000 15.47265 
1 1 1  -36  -26    2 o   37.457   16.644   33.151   28.625   0.0000   0.0000   33.151   28.625  ?   ?    37.457   16.644 0.000000 16.64369 
1 1 1  -36  -26    3 o   29.449   14.032   3.9911   26.164   0.0000   0.0000   3.9911   26.164  ?   ?    29.449   14.032 0.000000 14.03153 
1 1 1  -36  -25    1 o   33.488   13.836   16.924   17.261   10.080   22.750   26.208   26.498   31.848   14.436   37.459   16.350 -5.610983 21.81109 
1 1 1  -36  -25    2 o   35.185   15.899   21.064   27.342   0.0000   0.0000   21.064   27.342  ?   ?    35.185   15.899 0.000000 15.89903 
1 1 1  -36  -25    3 o   18.987   9.4841 -31.2491   16.973   0.0000   0.0000 -31.2491   16.973  ?   ?    18.987   9.4841 0.000000 9.484071 
1 1 1  -36  -25    4 o   30.360   14.383   5.9991   26.720   0.0000   0.0000   5.9991   26.720  ?   ?    30.360   14.383 0.000000 14.38280 
1 1 1  -36  -24    1 o   41.821   15.627   31.461   20.146   35.511   28.661   27.506   28.322   41.845   17.599   39.080   16.983 2.764664 24.45650 
1 1 1  -36  -24    2 o   47.069   15.345   40.319   19.012   51.656   29.100   31.877   25.112   47.036   18.470   40.094   16.638 6.941494 24.85905 
1 1 1  -36  -24    3 o   43.628   18.046   46.068   29.411   0.0000   0.0000   46.068   29.411  ?   ?    43.628   18.046 0.000000 18.04621 
1 1 1  -36  -24    4 o   36.518   16.377   26.446   28.398   0.0000   0.0000   26.446   28.398  ?   ?    36.518   16.377 0.000000 16.37724 
1 1 1  -36  -24    5 f   27.104   13.120  -9.0327   25.034   0.0000   0.0000  -9.0327   25.034  ?   ?    27.104   13.120 0.000000 13.12019 
1 1 1  -36  -23    1 o   61.245   15.417   61.816   21.628   71.536   30.662   52.191   30.511   58.602   19.506   49.458   19.055 9.143604 27.26845 
1 1 1  -36  -23    2 f   53.708   15.970   51.096   21.106   73.389   30.064   29.431   29.638   58.660   19.307   39.995   17.377 18.66452 25.97515 
1 1 1  -36  -23    3 o   28.872   13.007   4.4628   18.142   39.997   25.661 -31.0481   25.653   43.824   17.303   24.760   12.246 19.06369 21.19826 
1 1 1  -36  -23    4 o   51.514   19.430   66.470   31.301   0.0000   0.0000   66.470   31.301  ?   ?    51.514   19.430 0.000000 19.43044 
1 1 1  -36  -23    5 o   30.593   13.963   7.8977   21.750   0.0000   0.0000   7.8977   21.750  ?   ?    30.593   13.963 0.000000 13.96311 
1 1 1  -36  -23    6 o   36.430   15.828   26.220   24.594   0.0000   0.0000   26.220   24.594  ?   ?    36.430   15.828 0.000000 15.82841 
1 1 1  -36  -22    1 o   36.447   14.693   18.320   18.891   15.437   26.638   21.237   26.794   36.852   16.230   38.846   16.698 -1.994167 23.28561 
1 1 1  -36  -22    2 o   31.406   13.679   8.4249   18.461  -8.2185   26.379   24.401   25.844   29.972   14.226   39.252   16.620 -9.279526 21.87701 
1 1 1  -36  -22    3 o   62.346   15.186   64.289   21.501   50.921   30.430   77.616   30.383   48.085   18.886   60.985   19.354 -12.90000 27.04210 
1 1 1  -36  -22    4 o   25.666   12.175  -8.5112   19.270   0.0000   0.0000  -8.5112   19.270  ?   ?    25.666   12.175 0.000000 12.17544 
1 1 1  -36  -22    5 f   32.446   14.515   11.623   22.153   0.0000   0.0000   11.623   22.153  ?   ?    32.446   14.515 0.000000 14.51451 
1 1 1  -36  -22    6 o   25.008   12.229 -19.8585   23.310   0.0000   0.0000 -19.8585   23.310  ?   ?    25.008   12.229 0.000000 12.22902 
1 1 1  -36  -21    1 o   24.851   11.720 -10.8095   17.368 -45.0945   24.398   24.416   24.730   23.217   11.561   40.674   16.657 -17.45712 20.27575 
1 1 1  -36  -21    2 o   58.594   15.612   55.493   21.347   53.137   30.194   57.847   30.186   51.772   19.172   54.017   19.291 -2.245277 27.19795 
1 1 1  -36  -21    3 o   31.749   13.737   9.1580   18.367   9.2217   25.866   9.0932   26.084   34.289   15.482   34.314   15.515 -0.2504349E-01 21.91780 
1 1 1  -36  -21    4 o   55.977   15.261   52.459   20.117   91.724   30.527   22.320   26.745   68.973   18.797   37.981   16.504 30.99140 25.01446 
1 1 1  -36  -21    5 f   34.401   15.515   13.329   25.891   0.0000   0.0000   13.329   25.891  ?   ?    34.401   15.515 0.000000 15.51477 
1 1 1  -36  -21    7 o   42.417   17.687   41.018   28.577   0.0000   0.0000   41.018   28.577  ?   ?    42.417   17.687 0.000000 17.68722 
1 1 1  -36  -20    1 f   48.192   15.551   36.109   19.555   24.183   27.551   48.217   27.760   41.685   17.373   52.498   18.524 -10.81245 25.39652 
1 1 1  -36  -20    2 o   34.524   13.849   14.463   16.694   16.393   26.374   13.173   21.565   37.959   16.443   35.442   15.101 2.517830 22.32468 
1 1 1  -36  -20    3 o   31.736   13.763   7.8896   18.525 -10.1861   26.183   26.005   26.212   30.016   14.225   40.872   16.983 -10.85634 22.15345 
1 1 1  -36  -20    4 o   34.162   13.867   15.177   16.959   27.991   26.613   6.4159   22.005   40.865   17.057   32.175   14.424 8.689674 22.33792 
1 1 1  -36  -20    5 o   23.262   10.958  -8.4183   15.111 -14.2173   24.153  -4.6890   19.369   27.440   13.183   27.167   12.671 0.2728672 18.28532 
1 1 1  -36  -20    6 o   24.456   11.733 -13.4454   18.977   0.0000   0.0000 -13.4454   18.977  ?   ?    24.456   11.733 0.000000 11.73268 
1 1 1  -36  -20    7 o   36.245   15.488   20.672   22.800   0.0000   0.0000   20.672   22.800  ?   ?    36.245   15.488 0.000000 15.48772 
1 1 1  -36  -20    8 o   48.468   17.933   52.511   26.404   0.0000   0.0000   52.511   26.404  ?   ?    48.468   17.933 0.000000 17.93251 
1 1 1  -36  -19    1 o   69.910   12.834   67.419   19.811   56.886   28.978   76.661   27.145   57.635   18.954   70.103   17.056 -12.46829 25.49825 
1 1 1  -36  -19    2 o   38.601   14.963   20.220   18.901 -45.2559   26.366   89.438   27.109   24.660   12.235   76.534   15.968 -51.87445 20.11674 
1 1 1  -36  -19    3 o   33.791   14.150   11.774   18.407   7.3700   26.381   15.951   25.695   35.096   15.759   37.695   16.279 -2.599152 22.65669 
1 1 1  -36  -19    4 o   35.269   14.488   15.561   18.785 -23.4394   26.455   55.221   26.678   27.552   13.372   54.801   18.193 -27.24886 22.57903 
1 1 1  -36  -19    5 o   40.058   17.007   25.530   27.183   25.530   27.183   0.0000   0.0000   40.058   17.007  ?   ?  0.000000 17.00685 
1 1 1  -36  -19    6 o   38.142   14.571   22.856   17.740   16.344   27.537   27.475   23.195   36.445   16.251   40.229   16.258 -3.783249 22.98756 
1 1 1  -36  -19    7 o   71.740   18.796   98.999   31.277   0.0000   0.0000   98.999   31.277  ?   ?    71.740   18.796 0.000000 18.79611 
1 1 1  -36  -19    8 o   30.740   14.322   1.9900   24.635   0.0000   0.0000   1.9900   24.635  ?   ?    30.740   14.322 0.000000 14.32199 
1 1 1  -36  -19    9 o   35.782   16.038   21.444   27.195   0.0000   0.0000   21.444   27.195  ?   ?    35.782   16.038 0.000000 16.03842 
1 1 1  -36  -18    1 o   79.049   12.657   84.454   22.163   77.564   30.643   92.012   32.094   69.098   18.833   76.013   18.578 -6.915169 26.45432 
1 1 1  -36  -18    2 o   31.537   13.399   6.9541   16.895   12.586   22.729   0.0000   25.256   36.567   15.539   33.375   15.160 3.192936 21.70927 
1 1 1  -36  -18    3 o   35.368   14.331   14.478   18.074   32.989   24.657  -7.0189   26.572   45.446   17.222   31.739   14.816 13.70725 22.71829 
1 1 1  -36  -18    4 o   49.186   18.636   43.879   28.871   43.879   28.871   0.0000   0.0000   49.186   18.636  ?   ?  0.000000 18.63629 
1 1 1  -36  -18    5 o   29.112   12.989   2.3652   17.621   8.5608   25.093  -3.6626   24.751   34.494   15.438   30.900   14.383 3.594137 21.09949 
1 1 1  -36  -18    6 o   34.632   15.623   9.3673   26.269   0.0000   0.0000   9.3673   26.269  ?   ?    34.632   15.623 0.000000 15.62252 
1 1 1  -36  -18    7 o   41.874   17.596   31.651   28.616   0.0000   0.0000   31.651   28.616  ?   ?    41.874   17.596 0.000000 17.59609 
1 1 1  -36  -18    8 o   39.338   17.064   26.537   28.485   0.0000   0.0000   26.537   28.485  ?   ?    39.338   17.064 0.000000 17.06369 
1 1 1  -36  -18    9 o   39.835   17.246   31.250   28.982   0.0000   0.0000   31.250   28.982  ?   ?    39.835   17.246 0.000000 17.24577 
1 1 1  -36  -17    1 o   55.390   14.240   43.344   18.180   34.325   26.772   51.062   24.766   48.049   18.002   57.645   17.337 -9.596966 24.99313 
1 1 1  -36  -17    2 o   28.606   12.658   0.3897   16.390   0.0000   22.234   0.8536   24.255   32.152   14.449   33.502   15.071 -1.350636 20.87871 
1 1 1  -36  -17    3 o   51.866   18.096   44.638   26.441   44.638   26.441   0.0000   0.0000   51.866   18.096  ?   ?  0.000000 18.09624 
1 1 1  -36  -17    4 o   37.539   14.795   18.336   18.732   68.781   26.507 -31.9828   26.474   64.839   17.451   26.694   13.049 38.14548 21.79000 
1 1 1  -36  -17    5 o   28.263   13.037  -4.5372   19.659   0.0000   0.0000  -4.5372   19.659  ?   ?    28.263   13.037 0.000000 13.03731 
1 1 1  -36  -17    6 o   43.852   16.878   32.479   23.921   0.0000   0.0000   32.479   23.921  ?   ?    43.852   16.878 0.000000 16.87766 
1 1 1  -36  -17    7 o   18.115   8.9999 -28.8143   14.450   1.9530   23.512 -47.4888   18.317   31.603   14.460   18.518   9.3316 13.08499 17.20924 
1 1 1  -36  -17    8 o   30.763   13.993   2.9189   21.609   0.0000   0.0000   2.9189   21.609  ?   ?    30.763   13.993 0.000000 13.99318 
1 1 1  -36  -17    9 f   28.362   13.469  -7.9794   23.711   0.0000   0.0000  -7.9794   23.711  ?   ?    28.362   13.469 0.000000 13.46922 
1 1 1  -36  -17   10 o   30.957   14.809  -3.0697   29.766   0.0000   0.0000  -3.0697   29.766  ?   ?    30.957   14.809 0.000000 14.80944 
1 1 1  -36  -16    1 o   29.705   12.542   4.7371   14.648 -13.0742   22.295   18.268   19.432   28.872   13.509   39.207   15.179 -10.33454 20.31981 
1 1 1  -36  -16    2 o   67.488   18.631   72.240   29.771   72.240   29.771   0.0000   0.0000   67.488   18.631  ?   ?  0.000000 18.63149 
1 1 1  -36  -16    3 o   53.772   15.122   42.687   19.416   29.865   26.723   57.024   28.258   45.200   17.715   58.714   18.669 -13.51398 25.73614 
1 1 1  -36  -16    4 o   50.015   14.646   37.130   17.864   73.989   26.441   6.1747   24.231   68.845   16.884   34.741   15.382 34.10339 22.84023 
1 1 1  -36  -16    5 o   57.711   15.516   51.530   20.969   37.779   29.875   64.883   29.440   47.056   18.641   60.372   19.038 -13.31612 26.64478 
1 1 1  -36  -16    6 o   29.914   13.291   2.8191   18.251  -4.8198   26.095   10.133   25.535   31.600   14.729   35.605   15.776 -4.004940 21.58265 
1 1 1  -36  -16    7 o   78.924   13.664   91.322   23.827   61.002   34.274  119.680   33.147   53.975   20.338   84.592   17.664 -30.61672 26.93770 
1 1 1  -36  -16    8 o   57.530   16.694   56.706   23.303   44.745   31.393   71.385   34.778   47.446   19.005   57.336   20.678 -9.889721 28.08548 
1 1 1  -36  -16    9 o   36.000   16.514   11.868   30.937   0.0000   0.0000   11.868   30.937  ?   ?    36.000   16.514 0.000000 16.51425 
1 1 1  -36  -16   10 o   32.911   15.088   8.1144   25.769   0.0000   0.0000   8.1144   25.769  ?   ?    32.911   15.088 0.000000 15.08799 
1 1 1  -36  -16   11 o   46.321   19.542   57.259   35.517   0.0000   0.0000   57.259   35.517  ?   ?    46.321   19.542 0.000000 19.54201 
1 1 1  -36  -15    2 o   39.245   13.497   20.155   14.686   38.011   24.456   10.086   18.366   50.544   17.416   34.558   14.274 15.98606 22.51830 
1 1 1  -36  -15    3 o   85.189   11.368   94.654   21.647  116.820   32.190   76.354   29.249   89.518   16.286   69.904   18.108 19.61333 24.35426 
1 1 1  -36  -15    4 o   29.529   12.783   3.5048   15.923   0.0000   0.0000   3.5048   15.923  ?   ?    29.529   12.783 0.000000 12.78324 
1 1 1  -36  -15    5 o   38.268   14.589   19.505   17.759   28.221   24.497   9.8497   25.782   43.544   16.991   36.473   16.018 7.071064 23.35132 
1 1 1  -36  -15    6 o   63.276   15.326   61.107   21.994  102.877   31.623   21.974   30.609   79.454   17.804   41.174   17.774 38.27966 25.15745 
1 1 1  -36  -15    7 o   45.621   16.140   33.701   21.085   62.859   28.120  -3.7471   31.868   59.160   18.600   34.222   16.056 24.93862 24.57127 
1 1 1  -36  -15    8 o   26.727   12.522  -8.4216   19.269  -8.9523   25.185  -7.6722   29.925   29.946   14.119   32.340   15.291 -2.394020 20.81301 
1 1 1  -36  -15    9 o   42.994   18.435   33.405   32.505   0.0000   0.0000   33.405   32.505  ?   ?    42.994   18.435 0.000000 18.43472 
1 1 1  -36  -15   10 o   58.208   21.237   82.590   36.825   0.0000   0.0000   82.590   36.825  ?   ?    58.208   21.237 0.000000 21.23730 
1 1 1  -36  -15   11 o   28.055   13.367  -8.2690   23.748   0.0000   0.0000  -8.2690   23.748  ?   ?    28.055   13.367 0.000000 13.36746 
1 1 1  -36  -14    1 o   77.662   20.514   94.540   37.061   94.540   37.061   0.0000   0.0000   77.662   20.514  ?   ?  0.000000 20.51449 
1 1 1  -36  -14    2 o   35.372   12.817   14.976   13.381 -17.5532   22.961   31.704   16.466   28.358   13.404   47.969   14.065 -19.61093 19.42919 
1 1 1  -36  -14    3 o   36.510   14.972   12.780   20.017   0.0000   0.0000   12.780   20.017  ?   ?    36.510   14.972 0.000000 14.97232 
1 1 1  -36  -14    4 o   42.479   13.785   25.090   15.352   51.189   24.721   8.7051   19.588   57.321   17.339   34.130   14.461 23.19103 22.57796 
1 1 1  -36  -14    5 o   23.482   10.861  -7.1525   13.780  -8.4280   21.266  -6.2295   18.091   28.835   13.391   27.315   12.566 1.519636 18.36399 
1 1 1  -36  -14    6 o   36.668   14.634   16.390   18.545   14.379   24.442   19.117   28.469   37.548   16.040   40.313   17.268 -2.765404 23.56803 
1 1 1  -36  -14    7 o   31.528   13.593   6.7297   17.861   5.8833   26.307   7.4535   24.327   34.948   15.711   34.679   15.380 0.2688141 21.98575 
1 1 1  -36  -14    8 o   59.047   15.454   54.474   21.158   64.161   30.781   45.797   29.130   58.364   19.546   50.055   18.773 8.309158 27.10155 
1 1 1  -36  -14    9 o   34.759   14.401   14.444   18.774   3.0473   23.367   35.196   31.531   32.168   14.600   44.386   18.549 -12.21783 23.60575 
1 1 1  -36  -14   10 o   31.026   14.800  -9.0215   29.277   0.0000   0.0000  -9.0215   29.277  ?   ?    31.026   14.800 0.000000 14.79965 
1 1 1  -36  -14   11 o   53.210   20.621   69.928   35.888   0.0000   0.0000   69.928   35.888  ?   ?    53.210   20.621 0.000000 20.62100 
1 1 1  -36  -14   12 o   29.995   14.500 -11.6120   30.324   0.0000   0.0000 -11.6120   30.324  ?   ?    29.995   14.500 0.000000 14.50013 
1 1 1  -36  -13    1 o   49.934   19.403   33.371   31.838   33.371   31.838   0.0000   0.0000   49.934   19.403  ?   ?  0.000000 19.40302 
1 1 1  -36  -13    3 o   23.674   10.943  -8.0656   13.951   47.305   21.265 -49.9129   18.486   57.336   15.714   18.985   9.5417 38.35091 18.38412 
1 1 1  -36  -13    4 o   92.394   10.275  108.454   21.397   82.324   32.704  128.009   28.292   71.436   19.451   97.817   12.933 -26.38042 23.35825 
1 1 1  -36  -13    5 o   61.637   13.368   52.788   18.345   50.312   27.240   54.843   24.816   55.634   18.381   59.283   17.234 -3.649036 25.19662 
1 1 1  -36  -13    6 o   54.282   14.909   43.726   19.118   32.480   24.186   62.456   31.212   45.985   17.135   59.618   19.674 -13.63316 26.08977 
1 1 1  -36  -13    7 o   30.770   13.193   6.0044   16.649   31.318   23.731 -18.5352   23.365   44.902   16.922   27.430   13.122 17.47168 21.41357 
1 1 1  -36  -13    8 o   33.021   13.539   11.297   16.363  -2.0037   23.103   24.685   23.178   31.235   14.307   41.271   16.397 -10.03634 21.76105 
1 1 1  -36  -13    9 o   24.086   11.199  -7.0918   14.939   3.0753   20.163 -19.4634   22.242   30.987   13.855   26.116   12.573 4.870731 18.71002 
1 1 1  -36  -13   10 o   25.980   12.844 -37.9264   28.091   0.0000   0.0000 -37.9264   28.091  ?   ?    25.980   12.844 0.000000 12.84366 
1 1 1  -36  -13   11 o   38.590   17.252   21.508   31.244   0.0000   0.0000   21.508   31.244  ?   ?    38.590   17.252 0.000000 17.25201 
1 1 1  -36  -13   12 o   62.371   20.522   87.284   33.969   0.0000   0.0000   87.284   33.969  ?   ?    62.371   20.522 0.000000 20.52230 
1 1 1  -36  -13   13 o   41.982   18.427   36.733   34.076   0.0000   0.0000   36.733   34.076  ?   ?    41.982   18.427 0.000000 18.42720 
1 1 1  -36  -12    2 o   41.014   17.655   11.306   30.037   11.306   30.037   0.0000   0.0000   41.014   17.655  ?   ?  0.000000 17.65523 
1 1 1  -36  -12    3 o   59.165   20.359   55.965   33.416   55.965   33.416   0.0000   0.0000   59.165   20.359  ?   ?  0.000000 20.35885 
1 1 1  -36  -12    4 o   24.445   10.820  -1.3984   11.982 -14.5517   21.807   4.2908   14.342   28.127   13.223   29.238   12.380 -1.110870 18.11450 
1 1 1  -36  -12    5 o  114.812   10.768  169.021   28.011  150.270   38.617  189.844   40.693  100.329   17.422  115.136   15.837 -14.80663 23.54373 
1 1 1  -36  -12    6 o   24.189   11.380 -11.7901   16.198 -21.8844   21.099   2.7005   25.279   25.508   12.272   34.493   15.462 -8.984943 19.74010 
1 1 1  -36  -12    7 o   36.599   14.256   16.541   17.219   17.575   21.627   14.750   28.458   38.339   15.624   39.176   17.024 -0.8366852 23.10662 
1 1 1  -36  -12    8 o   39.308   14.400   21.518   16.957   25.025   23.880   17.951   24.083   41.895   16.644   38.851   16.221 3.043499 23.24109 
1 1 1  -36  -12    9 o   66.941   14.592   66.705   21.760   86.131   28.995   41.656   32.925   72.379   17.638   48.030   19.385 24.34845 26.20859 
1 1 1  -36  -12   10 o   40.728   15.048   25.580   18.583   50.408   24.365  -8.9453   28.731   53.557   17.365   31.505   14.922 22.05198 22.89610 
1 1 1  -36  -12   11 o   38.941   17.130   21.426   29.599   0.0000   0.0000   21.426   29.599  ?   ?    38.941   17.130 0.000000 17.13043 
1 1 1  -36  -12   12 o   37.741   16.276   20.958   25.616   0.0000   0.0000   20.958   25.616  ?   ?    37.741   16.276 0.000000 16.27569 
1 1 1  -36  -12   13 o   32.081   15.250  -4.3075   30.538   0.0000   0.0000  -4.3075   30.538  ?   ?    32.081   15.250 0.000000 15.24982 
1 1 1  -36  -11    1 o   56.425   20.373   46.132   33.770   46.132   33.770   0.0000   0.0000   56.425   20.373  ?   ?  0.000000 20.37318 
1 1 1  -36  -11    2 o   50.675   19.422   34.705   31.586   34.705   31.586   0.0000   0.0000   50.675   19.422  ?   ?  0.000000 19.42220 
1 1 1  -36  -11    3 o   72.796   20.717   84.128   36.223   84.128   36.223   0.0000   0.0000   72.796   20.717  ?   ?  0.000000 20.71748 
1 1 1  -36  -11    4 o  104.043   11.661  139.356   27.336  157.600   39.454  122.512   37.910  104.753   17.013   89.882   18.994 14.87087 25.49921 
1 1 1  -36  -11    5 o   49.392   14.666   34.662   17.811   37.145   25.368   32.248   25.012   49.750   17.694   47.197   17.455 2.552517 24.85435 
1 1 1  -36  -11    6 o   54.431   14.997   43.122   19.311   37.222   25.019   51.816   30.370   49.231   17.565   55.762   19.398 -6.531628 26.16888 
1 1 1  -36  -11    7 o   43.726   15.039   27.594   18.233   21.420   23.200   37.567   29.485   40.783   16.337   48.536   18.723 -7.752563 24.84878 
1 1 1  -36  -11    8 o   47.876   15.095   34.258   18.508   44.990   23.807   17.862   29.425   52.993   17.164   40.500   17.454 12.49356 24.47987 
1 1 1  -36  -11    9 o   36.333   14.836   15.418   19.551  -3.0770   26.745   36.644   28.652   32.846   15.171   46.936   18.358 -14.09037 23.81559 
1 1 1  -36  -11   10 o   68.364   14.540   70.165   22.086   88.316   29.362   46.515   33.516   72.474   17.804   49.104   19.648 23.36958 26.51447 
1 1 1  -36  -11   11 o   30.650   13.454   5.7749   18.170 -20.2963   23.028   48.782   29.576   26.157   12.643   49.985   18.880 -23.82737 22.72195 
1 1 1  -36  -11   12 o   27.795   13.477 -20.8832   26.699   0.0000   0.0000 -20.8832   26.699  ?   ?    27.795   13.477 0.000000 13.47705 
1 1 1  -36  -11   13 o   35.316   16.152   9.6609   29.297   0.0000   0.0000   9.6609   29.297  ?   ?    35.316   16.152 0.000000 16.15176 
1 1 1  -36  -10    1 o   77.005   15.793   80.178   26.942   0.0000   0.0000   80.178   26.942  ?   ?    77.005   15.793 0.000000 15.79271 
1 1 1  -36  -10    2 o   40.256   17.555   6.9551   30.486   6.9551   30.486   0.0000   0.0000   40.256   17.555  ?   ?  0.000000 17.55485 
1 1 1  -36  -10    3 o   69.056   20.754   75.145   35.501   75.145   35.501   0.0000   0.0000   69.056   20.754  ?   ?  0.000000 20.75443 
1 1 1  -36  -10    4 o   60.360   20.649   58.725   34.360   58.725   34.360   0.0000   0.0000   60.360   20.649  ?   ?  0.000000 20.64861 
1 1 1  -36  -10    5 o   18.818   9.2492 -25.2835   13.869 -33.3133   18.392 -14.6968   21.118   21.421   10.552   27.625   12.995 -6.204218 16.74007 
1 1 1  -36  -10    6 o   24.852   11.326  -5.1862   14.243 -30.4058   19.457   23.931   20.906   22.724   11.125   42.268   15.893 -19.54403 19.40008 
1 1 1  -36  -10    7 o   53.217   15.181   41.584   19.426   27.386   25.114   62.736   30.653   44.178   17.214   61.136   19.445 -16.95858 25.96949 
1 1 1  -36  -10    8 o   20.711   10.005 -18.3948   14.369 -23.9561   17.650  -7.4660   24.742   22.359   10.868   31.270   14.495 -8.911278 18.11717 
1 1 1  -36  -10    9 o   61.375   14.774   55.622   20.535   65.640   26.737   41.214   32.064   63.480   17.707   49.091   19.354 14.38905 26.23214 
1 1 1  -36  -10   10 o   74.926   13.177   79.742   21.808  106.331   30.849   53.181   30.833   81.677   17.028   53.302   19.435 28.37501 25.83978 
1 1 1  -36  -10   11 o   46.133   15.681   34.512   19.811   28.080   25.934   43.525   30.698   42.040   17.117   48.056   18.940 -6.016079 25.52928 
1 1 1  -36  -10   12 o   38.643   17.138   18.726   30.203   0.0000   0.0000   18.726   30.203  ?   ?    38.643   17.138 0.000000 17.13758 
1 1 1  -36  -10   13 o   27.917   13.101  -7.4882   21.234   0.0000   0.0000  -7.4882   21.234  ?   ?    27.917   13.101 0.000000 13.10058 
1 1 1  -36   -9    1 o   79.645   12.081   80.200   21.366   93.068   30.978   68.526   29.507   82.445   16.957   69.511   18.278 12.93428 24.93189 
1 1 1  -36   -9    2 o   27.010   13.168 -39.1295   26.437 -39.1295   26.437   0.0000   0.0000   27.010   13.168  ?   ?  0.000000 13.16773 
1 1 1  -36   -9    3 o   83.027   19.963  103.699   37.528  103.699   37.528   0.0000   0.0000   83.027   19.963  ?   ?  0.000000 19.96318 
1 1 1  -36   -9    4 o   64.136   20.782   65.881   34.899   65.881   34.899   0.0000   0.0000   64.136   20.782  ?   ?  0.000000 20.78190 
1 1 1  -36   -9    5 o   20.575   9.5019  -6.6617   10.486 -24.0124   22.258  -1.7117   11.889   26.373   12.666   24.278   10.760 2.095295 16.61993 
1 1 1  -36   -9    6 o   68.349   12.041   61.674   18.178   84.317   26.704   42.119   24.816   76.867   15.686   52.674   17.549 24.19358 23.53712 
1 1 1  -36   -9    7 o   29.118   12.390   4.2046   14.483   0.9742   19.586   8.1020   21.514   31.150   13.808   34.952   14.992 -3.802113 20.38208 
1 1 1  -36   -9    8 o   26.000   11.890  -5.5361   15.872 -15.9401   19.667   13.896   26.878   25.910   12.294   39.043   16.752 -13.13272 20.77924 
1 1 1  -36   -9    9 o   93.266   11.993  116.547   25.049  104.579   33.702  131.319   37.442   80.392   18.649   90.502   18.667 -10.11022 26.38594 
1 1 1  -36   -9   10 o   64.814   14.978   62.970   21.808   53.759   28.821   75.306   33.354   54.929   18.907   63.551   20.291 -8.621681 27.73468 
1 1 1  -36   -9   11 o   76.487   13.642   84.664   23.043  105.008   31.228   60.342   34.144   80.090   17.499   54.819   20.372 25.27027 26.85541 
1 1 1  -36   -9   12 o   44.625   15.516   32.003   19.430   12.226   29.263   47.598   25.985   37.004   16.608   51.352   17.938 -14.34742 24.44556 
1 1 1  -36   -8    1 o   16.519   8.1167 -20.7458   10.654 -41.8495   16.426  -5.4205   13.998   18.603   9.2978   25.186   11.379 -6.583099 14.69432 
1 1 1  -36   -8    2 o   45.424   14.460   26.964   16.948   40.900   29.054   19.775   20.867   54.189   18.965   41.754   15.838 12.43526 24.70873 
1 1 1  -36   -8    3 o   42.057   17.972   12.419   30.701   12.419   30.701   0.0000   0.0000   42.057   17.972  ?   ?  0.000000 17.97163 
1 1 1  -36   -8    4 o   51.129   18.200   37.114   26.847   37.114   26.847   0.0000   0.0000   51.129   18.200  ?   ?  0.000000 18.20008 
1 1 1  -36   -8    5 o  109.366   16.120  167.074   39.206  167.074   39.206   0.0000   0.0000  109.366   16.120  ?   ?  0.000000 16.12049 
1 1 1  -36   -8    6 o   23.489   10.786  -6.6435   13.244 -25.5424   22.420   3.4855   16.413   26.103   12.581   30.367   13.061 -4.263733 18.13522 
1 1 1  -36   -8    7 o   84.606   10.450   91.212   19.839  103.032   30.189   82.227   26.319   84.556   16.163   75.797   15.665 8.759415 22.50862 
1 1 1  -36   -8    8 o   47.783   13.383   31.824   15.240   27.036   24.448   34.867   19.490   44.200   17.049   48.841   15.502 -4.641773 23.04297 
1 1 1  -36   -8    9 o   52.631   13.096   38.759   15.737   38.935   24.932   38.642   20.291   49.690   17.554   50.614   15.783 -0.9243965 23.60580 
1 1 1  -36   -8   10 o   85.279   11.508   97.343   21.925   71.745   31.832  120.446   30.241   63.308   19.773   90.649   15.082 -27.34071 24.86833 
1 1 1  -36   -8   11 o   34.836   14.269   13.741   18.154   3.2557   23.291   29.970   28.978   32.820   14.766   43.715   17.980 -10.89486 23.26638 
1 1 1  -36   -8   12 o   25.034   11.663  -7.6881   16.332  -1.1148   20.709 -18.5036   26.564   29.956   13.654   28.865   13.856 1.091036 19.45331 
1 1 1  -36   -7    1 o   85.810   9.9019   89.863   19.122   52.976   29.063  118.020   25.392   61.292   18.852   97.440   11.594 -36.14810 22.13201 
1 1 1  -36   -7    2 o  140.086   9.1796  236.995   29.317  236.962   42.808  237.024   40.232  135.702   13.960  136.701   12.994 -0.9995117 19.07155 
1 1 1  -36   -7    3 o   76.910   18.495   85.292   32.206   85.292   32.206   0.0000   0.0000   76.910   18.495  ?   ?  0.000000 18.49454 
1 1 1  -36   -7    4 o  117.512   15.512  186.764   40.769  186.764   40.769   0.0000   0.0000  117.512   15.512  ?   ?  0.000000 15.51250 
1 1 1  -36   -7    5 o   32.072   14.473  -3.6948   22.566  -3.6948   22.566   0.0000   0.0000   32.072   14.473  ?   ?  0.000000 14.47256 
1 1 1  -36   -7    6 o   70.535   12.101   65.125   18.863  122.980   30.753   30.231   23.883   94.956   14.594   46.666   17.091 48.29000 22.47412 
1 1 1  -36   -7    7 o   84.053   10.925   90.450   20.553   79.628   30.508   99.443   27.811   72.041   18.407   84.673   14.870 -12.63126 23.66292 
1 1 1  -36   -7    8 o   37.620   13.516   18.058   14.841 -22.9886   21.757   53.775   20.295   26.001   12.497   61.668   14.586 -35.66660 19.20743 
1 1 1  -36   -7    9 o   40.331   13.826   22.273   15.407   40.230   22.929   7.4906   20.803   51.106   16.863   34.125   14.691 16.98046 22.36497 
1 1 1  -36   -7   10 o   28.492   12.140   4.4943   13.936   25.339   20.482 -13.4730   19.016   42.010   15.745   25.794   12.194 16.21640 19.91484 
1 1 1  -36   -7   11 o   33.751   13.198   13.530   14.806   11.964   21.905   14.846   20.091   35.561   15.188   36.189   14.937 -0.6274109 21.30208 
1 1 1  -36   -7   12 o   74.895   13.299   79.690   21.997  138.783   34.373   38.703   28.627   94.767   16.416   47.434   18.408 47.33308 24.66463 
1 1 1  -36   -6    1 o  225.306   9.3948  609.873   48.418  655.882   70.547  568.901   66.573  228.113   13.552  212.105   13.766 16.00725 19.31683 
1 1 1  -36   -6    2 o  109.266   9.7788  145.337   24.236  119.511   36.905  164.921   32.137   92.928   17.974  114.452   12.449 -21.52411 21.86384 
1 1 1  -36   -6    3 o  200.814   14.484  525.218   66.231  525.218   66.231   0.0000   0.0000  200.814   14.484  ?   ?  0.000000 14.48420 
1 1 1  -36   -6    4 o   89.855   17.376  113.587   34.498  113.587   34.498   0.0000   0.0000   89.855   17.376  ?   ?  0.000000 17.37583 
1 1 1  -36   -6    5 o   32.074   14.514  -4.6416   22.882  -4.6416   22.882   0.0000   0.0000   32.074   14.514  ?   ?  0.000000 14.51395 
1 1 1  -36   -6    6 o   39.156   16.388   13.261   24.667   13.261   24.667   0.0000   0.0000   39.156   16.388  ?   ?  0.000000 16.38781 
1 1 1  -36   -6    7 o   66.403   12.868   58.826   18.880   25.260   29.903   81.076   24.346   45.265   18.399   77.015   14.317 -31.75003 23.31312 
1 1 1  -36   -6    8 o  102.894   10.158  133.579   23.648  107.898   34.462  156.434   32.510   84.199   18.372  107.919   13.431 -23.71936 22.75755 
1 1 1  -36   -6    9 o   31.588   12.716   9.3545   14.126   43.268   21.021 -18.5698   19.075   53.803   15.923   24.843   11.876 28.96012 19.86413 
1 1 1  -36   -6   10 o   55.521   13.512   43.728   17.033   69.715   24.678   20.086   23.538   67.956   16.091   40.080   16.312 27.87656 22.91323 
1 1 1  -36   -6   11 o   99.289   10.804  129.421   24.195  120.981   35.524  136.725   33.045   86.201   18.529   96.113   15.527 -9.912041 24.17412 
1 1 1  -36   -6   12 o   96.207   10.734  121.712   23.271  112.329   35.833  128.556   30.603   81.099   19.512   94.055   14.672 -12.95669 24.41282 
1 1 1  -36   -5    1 f  103.351   9.5250  129.068   22.314  128.575   35.320  129.396   28.786   98.687   16.172  101.573   12.635 -2.885887 20.52207 
1 1 1  -36   -5    2 o  188.545   9.3084  428.273   40.109  410.618   59.134  443.318   54.585  178.479   14.580  187.919   12.746 -9.439224 19.36576 
1 1 1  -36   -5    3 o   90.706   10.463  101.698   21.358   88.327   33.019  111.317   28.006   78.591   18.615   92.782   13.568 -14.19105 23.03520 
1 1 1  -36   -5    4 o   58.084   18.658   49.208   28.169   49.208   28.169   0.0000   0.0000   58.084   18.658  ?   ?  0.000000 18.65794 
1 1 1  -36   -5    5 o   80.658   17.928   94.041   32.290   94.041   32.290   0.0000   0.0000   80.658   17.928  ?   ?  0.000000 17.92800 
1 1 1  -36   -5    6 o   40.686   16.734   16.189   25.098   16.189   25.098   0.0000   0.0000   40.686   16.734  ?   ?  0.000000 16.73396 
1 1 1  -36   -5    7 o   54.996   13.572   41.164   17.005   19.466   27.069   55.309   21.855   42.461   17.412   62.696   15.335 -20.23535 23.20206 
1 1 1  -36   -5    8 o   49.646   14.363   34.536   17.274   55.000   27.764   21.611   22.066   59.448   18.450   41.655   16.162 17.79337 24.52806 
1 1 1  -36   -5    9 o   44.793   16.176   28.653   21.290   0.0000   0.0000   28.653   21.290  ?   ?    44.793   16.176 0.000000 16.17604 
1 1 1  -36   -5   10 o   49.798   13.971   35.573   16.594   17.031   24.504   51.276   22.551   39.251   16.374   57.937   16.298 -18.68631 23.10264 
1 1 1  -36   -5   11 o   59.910   13.291   50.558   17.776   63.334   26.442   40.024   24.011   62.608   17.661   50.002   17.255 12.60595 24.69143 
1 1 1  -36   -5   12 o   48.635   17.724   38.324   25.639   38.324   25.639   0.0000   0.0000   48.635   17.724  ?   ?  0.000000 17.72430 
1 1 1  -36   -4    1 o   60.086   12.831   46.212   17.136   60.017   27.186   37.111   22.074   66.122   17.618   52.852   16.459 13.26946 24.11004 
1 1 1  -36   -4    2 o   65.224   12.387   54.247   17.845   73.670   28.489   41.707   22.892   73.163   17.266   55.355   16.673 17.80754 24.00159 
1 1 1  -36   -4    3 f   0.0000   0.0000 -39.3832   9.2042 -33.0921   17.756 -41.6948   10.763   21.264   10.454   0.0000   0.0000 21.26360 10.45387 
1 1 1  -36   -4    5 o   24.991   11.998 -23.3624   19.934 -23.3624   19.934   0.0000   0.0000   24.991   11.998  ?   ?  0.000000 11.99841 
1 1 1  -36   -4    6 o   55.549   18.780   45.881   28.413   45.881   28.413   0.0000   0.0000   55.549   18.780  ?   ?  0.000000 18.78028 
1 1 1  -36   -4    7 o   35.133   13.485   13.299   15.241   32.214   24.755   1.7522   19.341   48.111   17.433   31.855   13.935 16.25639 22.31837 
1 1 1  -36   -4    8 o   52.970   13.883   38.763   17.060   27.061   27.837   45.800   21.589   45.518   18.006   56.222   15.992 -10.70410 24.08252 
1 1 1  -36   -4    9 o   80.185   11.390   83.775   20.349   52.615   30.515  108.729   27.308   56.607   19.456   89.146   13.809 -32.53902 23.85815 
1 1 1  -36   -4   10 o   44.693   13.757   28.193   15.473   24.495   23.055   31.224   20.872   42.460   16.508   46.032   16.077 -3.571922 23.04269 
1 1 1  -36   -4   11 o   34.087   13.208   13.383   14.722   25.161   22.037   3.8893   19.785   42.392   16.229   32.011   14.046 10.38085 21.46337 
1 1 1  -36   -3    1 o   62.967   12.817   50.597   17.872   39.469   27.190   59.062   23.715   54.370   18.372   66.613   15.775 -12.24293 24.21481 
1 1 1  -36   -3    2 o   91.547   10.310  102.676   21.262  103.608   32.660  101.991   28.010   87.563   16.882   88.783   14.243 -1.219978 22.08819 
1 1 1  -36   -3    3 o   30.126   11.894   7.5246   12.123  -4.4955   23.129   12.078   14.236   32.857   14.754   34.443   13.078 -1.585213 19.71602 
1 1 1  -36   -3    4 o   44.917   17.279   23.848   25.063   23.848   25.063   0.0000   0.0000   44.917   17.279  ?   ?  0.000000 17.27907 
1 1 1  -36   -3    5 o   75.386   18.365   82.570   31.440   82.570   31.440   0.0000   0.0000   75.386   18.365  ?   ?  0.000000 18.36450 
1 1 1  -36   -3    6 o  101.591   16.542  143.052   37.200  143.052   37.200   0.0000   0.0000  101.591   16.542  ?   ?  0.000000 16.54175 
1 1 1  -36   -3    7 f   44.155   17.366   23.596   25.759   23.596   25.759   0.0000   0.0000   44.155   17.366  ?   ?  0.000000 17.36602 
1 1 1  -36   -3    8 o   70.017   11.761   63.820   18.209   70.405   30.351   60.117   22.760   67.395   18.890   65.139   15.472 2.255241 24.41783 
1 1 1  -36   -3    9 o   44.205   14.567   27.248   17.113   36.206   30.179   23.003   20.776   49.128   18.945   41.851   15.820 7.276649 24.68145 
1 1 1  -36   -3   10 o   50.187   13.700   35.497   16.201   18.139   23.989   50.051   21.967   39.911   16.382   57.892   16.013 -17.98052 22.90786 
1 1 1  -36   -3   11 o   38.023   15.684   15.453   22.133   15.453   22.133   0.0000   0.0000   38.023   15.684  ?   ?  0.000000 15.68420 
1 1 1  -36   -2    1 o   67.316   11.658   56.705   17.339   49.822   27.981   60.995   22.091   60.119   18.499   68.409   14.535 -8.290012 23.52628 
1 1 1  -36   -2    2 o   36.021   12.596   15.048   12.814   0.8795   19.694   25.450   16.874   32.559   14.155   44.661   14.449 -12.10225 20.22747 
1 1 1  -36   -2    3 o   69.894   12.471   62.424   19.249   99.101   29.891   36.437   25.160   86.124   15.719   51.909   17.671 34.21427 23.65058 
1 1 1  -36   -2    4 o   35.249   13.344   13.048   14.794  -8.3113   24.328   25.580   18.635   32.368   14.771   44.556   15.207 -12.18788 21.20017 
1 1 1  -36   -2    5 o   41.026   16.678   16.021   24.572   16.021   24.572   0.0000   0.0000   41.026   16.678  ?   ?  0.000000 16.67778 
1 1 1  -36   -2    6 o   43.739   17.115   22.192   24.910   22.192   24.910   0.0000   0.0000   43.739   17.115  ?   ?  0.000000 17.11459 
1 1 1  -36   -2    7 o   64.974   20.209   66.214   33.288   66.214   33.288   0.0000   0.0000   64.974   20.209  ?   ?  0.000000 20.20857 
1 1 1  -36   -2    8 o   47.112   14.235   30.644   16.668   39.520   26.990   25.172   21.192   51.551   18.259   43.608   16.078 7.942612 24.32839 
1 1 1  -36   -2    9 o   31.197   12.765   7.8422   14.510   15.580   24.539   3.6829   17.992   39.508   16.425   31.395   13.590 8.112604 21.31853 
1 1 1  -36   -2   10 o   43.354   17.277   24.618   25.808   24.618   25.808   0.0000   0.0000   43.354   17.277  ?   ?  0.000000 17.27674 
1 1 1  -36   -2   11 o   17.186   8.3991 -18.4266   10.951 -19.9153   17.379 -17.4464   14.102   23.176   11.147   20.798   10.013 2.378036 14.98343 
1 1 1  -36   -1    1 o   73.540   15.810   71.616   25.861   0.0000   0.0000   71.616   25.861  ?   ?    73.540   15.810 0.000000 15.81014 
1 1 1  -36   -1    2 o   53.570   13.659   37.460   16.824   21.150   25.730   49.640   22.235   44.570   17.407   60.753   15.814 -16.18342 23.51798 
1 1 1  -36   -1    3 o   42.236   13.466   22.706   14.694   27.096   24.947   20.374   18.182   46.926   17.418   41.386   14.948 5.539482 22.95290 
1 1 1  -36   -1    4 o   78.876   11.435   78.227   20.075   74.096   30.541   81.370   26.638   71.910   18.440   77.781   15.484 -5.871193 24.07890 
1 1 1  -36   -1    5 o   40.419   16.407   15.149   23.742   15.149   23.742   0.0000   0.0000   40.419   16.407  ?   ?  0.000000 16.40735 
1 1 1  -36   -1    6 o   37.895   15.969   9.7011   23.671   9.7011   23.671   0.0000   0.0000   37.895   15.969  ?   ?  0.000000 15.96864 
1 1 1  -36   -1    7 o   38.862   16.296   11.929   24.464   11.929   24.464   0.0000   0.0000   38.862   16.296  ?   ?  0.000000 16.29631 
1 1 1  -36   -1    8 o   41.754   14.052   23.144   15.908   5.0966   25.724   34.320   20.243   36.538   16.025   49.210   15.817 -12.67128 22.51647 
1 1 1  -36   -1    9 o   49.637   18.259   36.539   27.308   36.539   27.308   0.0000   0.0000   49.637   18.259  ?   ?  0.000000 18.25934 
1 1 1  -36   -1   10 f   46.120   14.243   29.787   16.569   19.352   27.126   35.997   20.926   41.728   17.302   49.603   16.094 -7.874382 23.63022 
1 1 1  -36    0    1 o   53.537   13.088   36.898   15.925   66.688   26.351   19.757   19.989   70.469   16.589   42.032   15.593 28.43623 22.76720 
1 1 1  -36    0    2 o   32.914   12.668   10.167   13.476  -4.4176   26.430   15.291   15.665   35.271   15.810   37.416   13.818 -2.144287 20.99782 
1 1 1  -36    0    3 o   36.458   13.607   14.288   15.264   13.588   24.051   14.759   19.752   40.284   16.453   38.836   15.227 1.447624 22.41836 
1 1 1  -36    0    4 o   31.882   12.974   7.2146   14.887   37.177   23.326 -13.3759   19.336   52.184   16.996   27.258   12.696 24.92696 21.21463 
1 1 1  -36    0    5 o   26.214   12.398 -18.1286   19.702 -18.1286   19.702   0.0000   0.0000   26.214   12.398  ?   ?  0.000000 12.39834 
1 1 1  -36    0    6 o   36.979   15.721   7.8049   23.285   7.8049   23.285   0.0000   0.0000   36.979   15.721  ?   ?  0.000000 15.72149 
1 1 1  -36    0    7 o   28.542   13.341 -14.0057   21.659 -14.0057   21.659   0.0000   0.0000   28.542   13.341  ?   ?  0.000000 13.34143 
1 1 1  -36    0    8 f   50.997   19.327   37.966   31.056   37.966   31.056   0.0000   0.0000   50.997   19.327  ?   ?  0.000000 19.32730 
1 1 1  -36    0    9 o   58.534   14.097   47.434   18.690   52.677   28.951   43.687   24.473   57.947   18.939   53.996   17.395 3.951344 25.71542 
1 1 1  -36    0   10 o   41.341   14.045   22.884   15.892  -3.2435   25.713   39.032   20.216   33.678   15.298   51.988   15.670 -18.30983 21.89872 
1 1 1  -36    1    1 o   51.963   13.196   34.817   15.747   32.191   25.503   36.435   20.019   50.324   17.756   52.578   15.533 -2.254822 23.59094 
1 1 1  -36    1    2 o   81.153   11.032   81.508   19.992  102.794   30.455   65.389   26.502   88.306   15.615   69.296   16.848 19.01040 22.97182 
1 1 1  -36    1    3 o   80.341   10.714   79.855   19.242   83.636   30.552   77.369   24.773   77.797   17.550   76.771   14.609 1.025742 22.83509 
1 1 1  -36    1    4 o   58.026   13.355   44.032   17.396   35.459   26.670   50.380   22.950   51.456   18.157   60.648   16.200 -9.192413 24.33366 
1 1 1  -36    1    5 o   35.392   15.300   3.8334   22.744   3.8334   22.744   0.0000   0.0000   35.392   15.300  ?   ?  0.000000 15.29990 
1 1 1  -36    1    6 o   46.552   17.487   27.483   25.296   27.483   25.296   0.0000   0.0000   46.552   17.487  ?   ?  0.000000 17.48717 
1 1 1  -36    1    7 o   80.751   18.394   95.684   33.288   95.684   33.288   0.0000   0.0000   80.751   18.394  ?   ?  0.000000 18.39431 
1 1 1  -36    1    8 o   56.535   18.752   48.580   28.343   48.580   28.343   0.0000   0.0000   56.535   18.752  ?   ?  0.000000 18.75206 
1 1 1  -36    1    9 o   30.354   12.487   6.6217   13.979   18.043   27.935   2.8057   16.147   42.029   17.503   29.967   12.923 12.06141 21.75693 
1 1 1  -36    1   10 o   23.189   10.781  -9.1968   13.840  -2.1772   22.604 -13.4061   17.504   32.343   14.550   25.208   11.850 7.135397 18.76460 
1 1 1  -36    2    1 o  121.390   9.2563  176.965   25.564  173.282   38.555  179.854   34.151  116.161   14.815  120.125   12.588 -3.964394 19.44092 
1 1 1  -36    2    2 o   26.067   11.233   0.3163   12.186   2.6815   21.466  -0.8085   14.803   34.531   14.895   27.974   12.215 6.556322 19.26347 
1 1 1  -36    2    3 o   22.728   10.169  -3.5185   10.877   6.3874   22.342  -6.5955   12.452   36.443   15.443   23.133   10.561 13.30968 18.70869 
1 1 1  -36    2    4 o   43.666   13.562   24.521   14.998   18.747   24.983   27.776   18.754   42.930   17.034   46.274   15.250 -3.343746 22.86278 
1 1 1  -36    2    5 o   46.243   17.530   26.005   25.551   26.005   25.551   0.0000   0.0000   46.243   17.530  ?   ?  0.000000 17.52957 
1 1 1  -36    2    6 o   29.462   13.945 -20.7975   25.009 -20.7975   25.009   0.0000   0.0000   29.462   13.945  ?   ?  0.000000 13.94489 
1 1 1  -36    2    7 o   45.186   17.488   25.360   25.786   25.360   25.786   0.0000   0.0000   45.186   17.488  ?   ?  0.000000 17.48823 
1 1 1  -36    2    8 o   39.799   17.027   11.459   27.617   11.459   27.617   0.0000   0.0000   39.799   17.027  ?   ?  0.000000 17.02670 
1 1 1  -36    2    9 o   40.854   15.805   19.753   21.055   0.0000   0.0000   19.753   21.055  ?   ?    40.854   15.805 0.000000 15.80522 
1 1 1  -36    3    1 o   58.673   12.345   43.749   16.078   34.307   26.063   49.549   20.427   51.524   17.967   61.453   14.698 -9.929295 23.21317 
1 1 1  -36    3    2 o   69.846   11.248   60.794   17.398   47.675   27.920   69.121   22.245   58.675   18.545   73.222   13.757 -14.54731 23.09056 
1 1 1  -36    3    3 o   79.751   10.774   78.586   19.194   92.985   30.582   69.228   24.654   83.066   16.641   72.199   15.368 10.86677 22.65116 
1 1 1  -36    3    4 o   34.068   13.699   9.2590   16.376   0.0000   0.0000   9.2590   16.376  ?   ?    34.068   13.699 0.000000 13.69888 
1 1 1  -36    3    5 o   16.307   8.2641 -53.2663   15.643 -53.2663   15.643   0.0000   0.0000   16.307   8.2641  ?   ?  0.000000 8.264131 
1 1 1  -36    3    6 o   58.312   18.658   49.810   28.191   49.810   28.191   0.0000   0.0000   58.312   18.658  ?   ?  0.000000 18.65849 
1 1 1  -36    3    7 o   47.481   18.629   28.617   29.582   28.617   29.582   0.0000   0.0000   47.481   18.629  ?   ?  0.000000 18.62949 
1 1 1  -36    3    9 o   33.255   13.303   9.9334   15.362   6.4772   24.204   12.264   19.878   36.533   15.788   36.805   14.986 -0.2719498 21.76809 
1 1 1  -36    4    1 o   28.660   11.314   6.3938   10.970   4.4371   22.157   7.0291   12.626   35.800   15.282   30.391   12.093 5.408997 19.48782 
1 1 1  -36    4    2 o   42.523   13.726   22.671   15.233   67.979   25.028  -3.9903   19.199   71.533   15.695   30.417   13.566 41.11605 20.74499 
1 1 1  -36    4    4 o   45.545   13.121   26.907   14.444   60.621   25.438   10.864   17.548   66.373   16.727   35.619   14.229 30.75363 21.96042 
1 1 1  -36    4    5 o   44.643   17.156   23.383   24.690   23.383   24.690   0.0000   0.0000   44.643   17.156  ?   ?  0.000000 17.15606 
1 1 1  -36    4    6 o   56.452   18.342   46.127   27.173   46.127   27.173   0.0000   0.0000   56.452   18.342  ?   ?  0.000000 18.34156 
1 1 1  -36    4    8 o   64.311   19.138   62.509   30.299   62.509   30.299   0.0000   0.0000   64.311   19.138  ?   ?  0.000000 19.13752 
1 1 1  -36    5    1 o  124.164   9.3871  185.237   26.521  179.270   39.206  190.271   36.011  118.274   14.782  123.385   12.923 -5.110924 19.63423 
1 1 1  -36    5    2 o   67.513   17.979   62.957   28.320   62.957   28.320   0.0000   0.0000   67.513   17.979  ?   ?  0.000000 17.97850 
1 1 1  -36    5    3 o   88.623   10.488   96.457   20.896  112.092   32.201   85.085   27.463   92.012   15.837   80.148   15.508 11.86390 22.16550 
1 1 1  -36    5    4 o   40.773   16.450   15.315   23.701   15.315   23.701   0.0000   0.0000   40.773   16.450  ?   ?  0.000000 16.45013 
1 1 1  -36    5    5 o   49.328   17.723   32.365   25.518   32.365   25.518   0.0000   0.0000   49.328   17.723  ?   ?  0.000000 17.72290 
1 1 1  -36    5    7 o   87.749   17.674  109.252   34.322  109.252   34.322   0.0000   0.0000   87.749   17.674  ?   ?  0.000000 17.67398 
1 1 1  -36    6    1 o   26.879   12.568 -15.4074   19.245 -15.4074   19.245   0.0000   0.0000   26.879   12.568  ?   ?  0.000000 12.56803 
1 1 1  -36    6    2 o   44.682   14.025   25.447   15.996   24.892   24.273   25.874   21.267   46.068   17.165   45.837   16.210 0.2313919 23.60982 
1 1 1  -36    6    3 f   49.270   18.401   30.167   27.926   30.167   27.926   0.0000   0.0000   49.270   18.401  ?   ?  0.000000 18.40121 
1 1 1  -36    6    4 o   34.831   13.428   11.944   15.158   27.025   23.265   0.8203   19.982   46.384   16.887   32.533   14.199 13.85094 22.06314 
1 1 1  -36    6    6 o   59.126   19.808   51.900   31.611   51.900   31.611   0.0000   0.0000   59.126   19.808  ?   ?  0.000000 19.80822 
1 1 1  -36    6    7 o   66.389   18.969   65.040   30.308   65.040   30.308   0.0000   0.0000   66.389   18.969  ?   ?  0.000000 18.96902 
1 1 1  -36    7    1 o   56.483   12.416   40.618   15.638   38.512   25.961   41.817   19.591   53.875   17.949   56.372   14.927 -2.496452 23.34462 
1 1 1  -36    7    2 o  111.019   15.322  160.400   37.957  160.400   37.957   0.0000   0.0000  111.019   15.322  ?   ?  0.000000 15.32231 
1 1 1  -36    7    3 o   95.728   10.214  112.281   22.070  130.204   33.243   98.156   29.512   99.698   15.010   85.974   15.546 13.72472 21.60975 
1 1 1  -36    7    5 o   56.579   19.270   45.996   29.917   45.996   29.917   0.0000   0.0000   56.579   19.270  ?   ?  0.000000 19.26950 
1 1 1  -36    7    6 o   38.576   16.012   11.288   23.267   11.288   23.267   0.0000   0.0000   38.576   16.012  ?   ?  0.000000 16.01221 
1 1 1  -36    8    1 o  105.917   15.372  145.592   36.235  145.592   36.235   0.0000   0.0000  105.917   15.372  ?   ?  0.000000 15.37195 
1 1 1  -36    8    2 o  125.805   9.3759  190.956   26.846  188.053   40.556  193.221   35.816  120.337   15.028  123.969   12.786 -3.631248 19.73117 
1 1 1  -36    8    3 o   65.430   12.431   54.756   17.965   50.970   27.645   57.523   23.636   60.080   18.369   65.098   15.962 -5.017361 24.33543 
1 1 1  -36    8    4 o   66.987   18.268   64.019   28.822   64.019   28.822   0.0000   0.0000   66.987   18.268  ?   ?  0.000000 18.26835 
1 1 1  -36    8    5 o   78.551   17.918   86.846   31.549   86.846   31.549   0.0000   0.0000   78.551   17.918  ?   ?  0.000000 17.91812 
1 1 1  -36    9    1 o   55.081   13.345   39.340   16.672   0.9376   25.789   66.914   21.853   36.641   16.058   72.038   13.734 -35.39732 21.13017 
1 1 1  -36    9    2 f   20.839   9.8830 -13.7651   12.680 -44.0073   23.131  -0.7732   15.161   23.957   11.808   28.253   12.349 -4.295965 17.08557 
1 1 1  -36    9    3 o   42.273   16.615   18.511   23.568   18.511   23.568   0.0000   0.0000   42.273   16.615  ?   ?  0.000000 16.61543 
1 1 1  -36    9    4 o   53.218   17.939   38.775   25.925   38.775   25.925   0.0000   0.0000   53.218   17.939  ?   ?  0.000000 17.93914 
1 1 1  -36   10    1 o   56.160   13.440   40.994   17.072   40.815   28.181   41.098   21.459   54.855   18.701   55.306   16.011 -0.4503365 24.61899 
1 1 1  -36   10    2 o   44.351   16.912   22.287   23.871   22.287   23.871   0.0000   0.0000   44.351   16.912  ?   ?  0.000000 16.91246 
1 1 1  -36   10    3 o   34.639   15.058   1.9753   22.281   1.9753   22.281   0.0000   0.0000   34.639   15.058  ?   ?  0.000000 15.05768 
1 1 1  -36   10    4 f   76.029   17.881   80.607   30.638   80.607   30.638   0.0000   0.0000   76.029   17.881  ?   ?  0.000000 17.88067 
1 1 1  -36   11    2 o   78.291   17.645   84.438   30.908   84.438   30.908   0.0000   0.0000   78.291   17.645  ?   ?  0.000000 17.64456 
1 1 1  -36   11    3 o   92.586   16.720  115.290   34.183  115.290   34.183   0.0000   0.0000   92.586   16.720  ?   ?  0.000000 16.72047 
1 1 1  -36   12    1 o  102.762   15.472  138.122   35.319  138.122   35.319   0.0000   0.0000  102.762   15.472  ?   ?  0.000000 15.47210 
1 1 1  -36   12    2 o   82.471   17.319   92.550   31.700   92.550   31.700   0.0000   0.0000   82.471   17.319  ?   ?  0.000000 17.31949 
1 1 1  -35  -31    1 o   22.738   11.521 -40.2812   30.275   0.0000   0.0000 -40.2812   30.275  ?   ?    22.738   11.521 0.000000 11.52051 
1 1 1  -35  -30    1 o   30.036   14.653   12.111   32.891   0.0000   0.0000   12.111   32.891  ?   ?    30.036   14.653 0.000000 14.65263 
1 1 1  -35  -30    2 o   34.807   16.984   55.609   44.261   0.0000   0.0000   55.609   44.261  ?   ?    34.807   16.984 0.000000 16.98381 
1 1 1  -35  -29    1 o   26.103   13.027 -23.6777   31.706   0.0000   0.0000 -23.6777   31.706  ?   ?    26.103   13.027 0.000000 13.02678 
1 1 1  -35  -29    2 f   30.329   15.104   4.0277   41.693   0.0000   0.0000   4.0277   41.693  ?   ?    30.329   15.104 0.000000 15.10421 
1 1 1  -35  -29    3 o   34.997   17.036   49.358   43.802   0.0000   0.0000   49.358   43.802  ?   ?    34.997   17.036 0.000000 17.03600 
1 1 1  -35  -28    1 o   23.350   11.213  -9.3372   17.425 -37.6907   20.965   54.013   31.338   20.503   10.285   43.223   18.302 -22.71965 20.99330 
1 1 1  -35  -28    2 o   34.800   16.840   29.554   41.161   0.0000   0.0000   29.554   41.161  ?   ?    34.800   16.840 0.000000 16.84010 
1 1 1  -35  -28    3 o   31.759   15.662   12.076   40.891   0.0000   0.0000   12.076   40.891  ?   ?    31.759   15.662 0.000000 15.66193 
1 1 1  -35  -28    4 o   35.111   17.034   43.191   42.802   0.0000   0.0000   43.191   42.802  ?   ?    35.111   17.034 0.000000 17.03361 
1 1 1  -35  -27    1 o   42.189   15.574   34.801   19.896   23.935   27.277   47.152   29.083   36.201   16.156   43.868   18.025 -7.666962 24.20579 
1 1 1  -35  -27    2 o   43.615   15.438   38.038   19.293   15.296   24.887   72.283   30.540   32.766   14.948   52.171   19.289 -19.40520 24.40285 
1 1 1  -35  -27    3 o   49.546   21.640  108.363   46.484   0.0000   0.0000  108.363   46.484  ?   ?    49.546   21.640 0.000000 21.64019 
1 1 1  -35  -27    4 o   35.354   17.055   34.244   41.422   0.0000   0.0000   34.244   41.422  ?   ?    35.354   17.055 0.000000 17.05533 
1 1 1  -35  -27    5 o   45.389   20.712  107.113   47.820   0.0000   0.0000  107.113   47.820  ?   ?    45.389   20.712 0.000000 20.71160 
1 1 1  -35  -26    1 o   32.528   13.559   14.204   16.786   21.940   25.513   8.2993   22.289   36.727   16.037   31.670   14.328 5.057411 21.50552 
1 1 1  -35  -26    2 o   46.307   16.004   41.640   20.658   58.734   28.150   21.690   30.411   50.197   18.526   36.153   16.505 14.04452 24.81169 
1 1 1  -35  -26    3 o   25.494   11.958  -3.1742   17.660  -9.0389   24.765   2.8937   25.190   27.308   13.177   29.984   14.132 -2.675943 19.32265 
1 1 1  -35  -26    4 o   23.389   11.615 -28.6099   23.953   0.0000   0.0000 -28.6099   23.953  ?   ?    23.389   11.615 0.000000 11.61460 
1 1 1  -35  -26    5 o   30.012   14.595   0.0000   31.925   0.0000   0.0000   0.0000   31.925  ?   ?    30.012   14.595 0.000000 14.59485 
1 1 1  -35  -26    6 o   35.460   16.742   33.058   35.636   0.0000   0.0000   33.058   35.636  ?   ?    35.460   16.742 0.000000 16.74239 
1 1 1  -35  -25    1 o   32.644   13.894   12.243   18.222   45.259   25.603 -21.6458   25.940   47.911   17.671   26.894   13.096 21.01653 21.99450 
1 1 1  -35  -25    2 o   53.570   15.947   51.309   21.036   65.266   29.079   35.985   30.469   54.777   18.985   41.748   17.873 13.02925 26.07455 
1 1 1  -35  -25    3 o   38.460   16.791   28.325   27.958   0.0000   0.0000   28.325   27.958  ?   ?    38.460   16.791 0.000000 16.79061 
1 1 1  -35  -25    4 o   31.710   14.784   7.7309   26.320   0.0000   0.0000   7.7309   26.320  ?   ?    31.710   14.784 0.000000 14.78391 
1 1 1  -35  -25    5 f   24.200   11.938 -23.7433   23.824   0.0000   0.0000 -23.7433   23.824  ?   ?    24.200   11.938 0.000000 11.93832 
1 1 1  -35  -25    6 o   33.805   16.228   17.222   36.438   0.0000   0.0000   17.222   36.438  ?   ?    33.805   16.228 0.000000 16.22801 
1 1 1  -35  -24    1 o   56.351   15.703   52.252   21.039   23.342   29.455   82.368   30.063   39.755   17.297   66.588   18.848 -26.83290 25.58210 
1 1 1  -35  -24    2 o   74.934   13.164   83.581   21.788   88.439   32.168   79.464   29.616   66.153   19.727   63.920   18.895 2.233406 27.31614 
1 1 1  -35  -24    3 o   24.661   11.603  -7.3794   16.851 -13.3205   23.352  -0.9245   24.340   26.984   12.963   30.261   14.144 -3.277193 19.18627 
1 1 1  -35  -24    4 o   33.936   14.201   16.714   18.521   24.352   25.744   8.5203   26.664   37.455   16.234   32.805   15.151 4.649670 22.20585 
1 1 1  -35  -24    5 o   37.116   15.764   25.212   23.374   0.0000   0.0000   25.212   23.374  ?   ?    37.116   15.764 0.000000 15.76446 
1 1 1  -35  -24    6 o   48.840   18.276   57.621   27.574   0.0000   0.0000   57.621   27.574  ?   ?    48.840   18.276 0.000000 18.27605 
1 1 1  -35  -24    7 o   34.940   15.922   22.400   28.136   0.0000   0.0000   22.400   28.136  ?   ?    34.940   15.922 0.000000 15.92184 
1 1 1  -35  -23    1 o   93.924   11.872  121.331   24.991  122.932   35.227  119.708   35.460   84.955   18.604   83.059   19.032 1.895958 26.61459 
1 1 1  -35  -23    2 o   85.527   12.813  105.009   24.350  100.117   34.192  110.043   34.685   72.480   19.951   77.155   19.580 -4.674767 27.95376 
1 1 1  -35  -23    3 o   79.125   19.914  120.856   36.090   0.0000   0.0000  120.856   36.090  ?   ?    79.125   19.914 0.000000 19.91436 
1 1 1  -35  -23    4 o   35.857   14.294   19.290   17.673   38.513   26.873   4.6383   23.461   44.062   17.606   31.567   14.443 12.49515 22.77248 
1 1 1  -35  -23    5 o   73.245   14.451   86.639   23.402  126.560   32.875   45.626   33.321   82.578   17.884   44.011   18.762 38.56700 25.92058 
1 1 1  -35  -23    6 o   51.441   19.492   66.255   31.585   0.0000   0.0000   66.255   31.585  ?   ?    51.441   19.492 0.000000 19.49234 
1 1 1  -35  -23    7 o   20.980   10.504 -38.9639   21.390   0.0000   0.0000 -38.9639   21.390  ?   ?    20.980   10.504 0.000000 10.50446 
1 1 1  -35  -23    8 o   39.145   16.523   33.813   25.409   0.0000   0.0000   33.813   25.409  ?   ?    39.145   16.523 0.000000 16.52251 
1 1 1  -35  -22    1 o   97.501   11.687  128.104   25.603  125.894   36.473  130.251   35.949   87.049   18.826   89.720   18.103 -2.671715 26.11795 
1 1 1  -35  -22    2 o   55.690   15.650   49.091   20.804   51.982   29.246   46.129   29.600   53.003   18.982   50.107   18.896 2.895657 26.78349 
1 1 1  -35  -22    3 o   52.320   15.802   45.057   20.544   9.6593   28.759   81.942   29.356   35.900   16.256   67.777   18.418 -31.87721 24.56525 
1 1 1  -35  -22    4 o   34.065   14.199   14.236   18.406 -10.6911   26.012   39.234   26.049   29.412   14.007   45.789   17.615 -16.37660 22.50578 
1 1 1  -35  -22    5 o   28.222   12.737   2.0633   17.483   14.481   24.758 -10.2876   24.691   35.069   15.536   28.442   13.574 6.626947 20.63053 
1 1 1  -35  -22    6 o   50.655   15.834   46.206   20.409   64.459   28.414   26.757   29.332   54.778   18.776   38.746   17.049 16.03105 25.36138 
1 1 1  -35  -22    7 o   33.751   15.415   12.745   26.570   0.0000   0.0000   12.745   26.570  ?   ?    33.751   15.415 0.000000 15.41544 
1 1 1  -35  -22    9 o   33.535   14.917   17.554   23.056   0.0000   0.0000   17.554   23.056  ?   ?    33.535   14.917 0.000000 14.91685 
1 1 1  -35  -21    1 o   88.568   12.309  106.008   24.317  120.752   34.384   91.254   34.396   88.039   17.652   72.742   20.005 15.29655 26.67908 
1 1 1  -35  -21    2 o   38.821   16.495   17.105   25.609   0.0000   0.0000   17.105   25.609  ?   ?    38.821   16.495 0.000000 16.49535 
1 1 1  -35  -21    3 o   70.359   14.140   72.732   22.015   53.352   31.244   91.843   31.026   53.052   19.528   73.384   18.461 -20.33232 26.87331 
1 1 1  -35  -21    4 o   39.560   16.022   23.282   22.579   0.0000   0.0000   23.282   22.579  ?   ?    39.560   16.022 0.000000 16.02189 
1 1 1  -35  -21    5 o   34.200   14.155   14.561   18.108   15.317   25.261   13.763   25.972   36.210   15.881   35.859   15.898 0.3510246 22.47091 
1 1 1  -35  -21    6 o   25.058   11.727  -6.4790   16.817   7.3297   23.610 -20.7008   23.960   32.582   14.743   26.068   12.669 6.513712 19.43904 
1 1 1  -35  -21    8 o   60.093   20.247   84.938   33.023   0.0000   0.0000   84.938   33.023  ?   ?    60.093   20.247 0.000000 20.24659 
1 1 1  -35  -21    9 o   55.507   18.841   69.983   28.600   0.0000   0.0000   69.983   28.600  ?   ?    55.507   18.841 0.000000 18.84141 
1 1 1  -35  -21   10 o   44.896   18.506   54.176   30.782   0.0000   0.0000   54.176   30.782  ?   ?    44.896   18.506 0.000000 18.50572 
1 1 1  -35  -20    1 o   72.113   14.119   72.843   22.505   65.484   32.008   80.039   31.650   62.019   19.885   70.020   19.163 -8.000622 27.61619 
1 1 1  -35  -20    2 o   60.568   14.329   52.898   19.582   60.501   29.867   47.166   25.934   59.473   19.222   53.756   17.940 5.716091 26.29323 
1 1 1  -35  -20    3 o   32.015   13.671   7.4382   17.744   11.419   25.071   3.4432   25.117   36.657   15.953   34.068   15.330 2.588894 22.12508 
1 1 1  -35  -20    4 o   28.817   12.847   1.2908   17.200   16.805   24.378 -14.0885   24.272   37.816   16.082   28.618   13.601 9.198126 21.06252 
1 1 1  -35  -20    5 o   32.370   13.955   8.8877   18.819   24.247   28.694  -2.7064   24.929   40.597   17.362   31.315   14.528 9.281496 22.63811 
1 1 1  -35  -20    6 o   47.262   18.425   43.814   28.783   43.814   28.783   0.0000   0.0000   47.262   18.425  ?   ?  0.000000 18.42480 
1 1 1  -35  -20    7 o   51.424   15.881   45.942   20.600   50.162   29.134   41.721   29.132   48.939   18.679   45.317   18.254 3.622593 26.11716 
1 1 1  -35  -20    8 o   40.993   17.409   32.126   28.497   0.0000   0.0000   32.126   28.497  ?   ?    40.993   17.409 0.000000 17.40864 
1 1 1  -35  -20    9 o   30.050   13.740   4.0002   21.182   0.0000   0.0000   4.0002   21.182  ?   ?    30.050   13.740 0.000000 13.73969 
1 1 1  -35  -20   10 o   25.015   12.220 -19.4526   23.094   0.0000   0.0000 -19.4526   23.094  ?   ?    25.015   12.220 0.000000 12.21958 
1 1 1  -35  -19    1 o   97.451   16.373  136.721   35.281  136.721   35.281   0.0000   0.0000   97.451   16.373  ?   ?  0.000000 16.37266 
1 1 1  -35  -19    2 o   79.745   13.123   86.515   23.156  140.871   32.541   30.760   32.958  100.316   14.577   46.537   19.162 53.77885 24.07597 
1 1 1  -35  -19    3 o   26.398   11.915  -2.8449   15.303  -9.6120   24.146   1.6978   19.783   30.315   14.142   31.165   13.843 -0.8495770 19.78965 
1 1 1  -35  -19    4 o   33.718   14.138   10.539   18.412   12.447   26.208   8.6784   25.873   37.362   16.285   35.995   15.917 1.367229 22.77202 
1 1 1  -35  -19    5 o   35.920   15.821   10.750   25.318   10.750   25.318   0.0000   0.0000   35.920   15.821  ?   ?  0.000000 15.82086 
1 1 1  -35  -19    6 o   60.218   14.488   55.516   19.756   48.258   30.178   60.960   26.135   49.952   19.024   58.624   17.848 -8.671295 26.08548 
1 1 1  -35  -19    7 o  105.770   10.961  153.097   26.194  138.018   38.524  166.061   35.721   85.515   20.009  102.136   15.763 -16.62151 25.47184 
1 1 1  -35  -19    8 o   32.100   14.328   7.6583   21.464   0.0000   0.0000   7.6583   21.464  ?   ?    32.100   14.328 0.000000 14.32824 
1 1 1  -35  -19    9 o   34.675   15.605   12.781   26.034   0.0000   0.0000   12.781   26.034  ?   ?    34.675   15.605 0.000000 15.60497 
1 1 1  -35  -19   10 o   31.877   14.800   5.0498   25.947   0.0000   0.0000   5.0498   25.947  ?   ?    31.877   14.800 0.000000 14.79974 
1 1 1  -35  -19   11 o   39.939   17.727   37.393   32.383   0.0000   0.0000   37.393   32.383  ?   ?    39.939   17.727 0.000000 17.72715 
1 1 1  -35  -18    1 f   82.932   17.351  100.416   31.925  100.416   31.925   0.0000   0.0000   82.932   17.351  ?   ?  0.000000 17.35051 
1 1 1  -35  -18    2 o  132.763   14.688  243.137   43.957  243.137   43.957   0.0000   0.0000  132.763   14.688  ?   ?  0.000000 14.68802 
1 1 1  -35  -18    3 o   43.862   15.365   27.290   19.074   36.505   26.657   17.623   27.304   48.762   18.022   40.655   17.142 8.107662 24.87265 
1 1 1  -35  -18    4 o   79.190   12.499   85.119   21.938  107.092   33.008   67.732   29.362   82.522   17.959   63.707   18.809 18.81466 26.00639 
1 1 1  -35  -18    5 o   45.992   18.316   34.197   28.988   0.0000   0.0000   34.197   28.988  ?   ?    45.992   18.316 0.000000 18.31613 
1 1 1  -35  -18    6 o   45.890   15.677   33.373   19.805   21.815   28.039   44.880   27.978   40.354   17.207   50.044   18.469 -9.690239 25.24298 
1 1 1  -35  -18    7 o   38.478   16.570   19.315   26.476   0.0000   0.0000   19.315   26.476  ?   ?    38.478   16.570 0.000000 16.56965 
1 1 1  -35  -18    8 o   32.815   13.946   11.340   18.309   8.4749   26.021   14.151   25.767   34.314   15.507   36.001   15.904 -1.686302 22.21302 
1 1 1  -35  -18    9 o   35.527   14.515   17.551   18.723 -12.4834   26.965   45.510   26.017   29.307   14.040   48.474   17.824 -19.16722 22.68956 
1 1 1  -35  -18   10 o   38.826   17.281   24.866   30.994   0.0000   0.0000   24.866   30.994  ?   ?    38.826   17.281 0.000000 17.28132 
1 1 1  -35  -18   11 f   53.359   19.271   66.452   30.217   0.0000   0.0000   66.452   30.217  ?   ?    53.359   19.271 0.000000 19.27083 
1 1 1  -35  -18   12 o   41.462   18.244   44.163   33.592   0.0000   0.0000   44.163   33.592  ?   ?    41.462   18.244 0.000000 18.24406 
1 1 1  -35  -17    1 o   90.559   16.505  115.293   33.003  115.293   33.003   0.0000   0.0000   90.559   16.505  ?   ?  0.000000 16.50538 
1 1 1  -35  -17    2 o   37.125   15.603   11.006   22.507   11.006   22.507   0.0000   0.0000   37.125   15.603  ?   ?  0.000000 15.60320 
1 1 1  -35  -17    4 o   37.264   14.776   15.992   18.787   14.097   26.791   17.825   26.351   39.161   16.763   40.415   16.928 -1.254192 23.82312 
1 1 1  -35  -17    5 o  140.086   9.9821  250.723   31.846  268.513   46.578  235.107   43.641  136.369   15.155  127.442   15.239 8.926987 21.49199 
1 1 1  -35  -17    6 f   42.852   16.578   27.516   23.166   0.0000   0.0000   27.516   23.166  ?   ?    42.852   16.578 0.000000 16.57834 
1 1 1  -35  -17    7 o   32.913   13.923   10.134   18.108   29.564   25.385  -9.9983   25.839   43.092   17.147   30.289   14.288 12.80322 22.31935 
1 1 1  -35  -17    8 o   72.127   14.187   77.940   22.621   90.307   31.769   65.220   32.218   70.224   19.191   56.798   19.964 13.42562 27.69205 
1 1 1  -35  -17    9 o   47.390   15.277   36.918   18.875   36.439   28.830   37.277   24.970   44.450   18.067   45.488   17.309 -1.038601 25.02034 
1 1 1  -35  -17   10 o   45.797   19.056   44.162   33.068   0.0000   0.0000   44.162   33.068  ?   ?    45.797   19.056 0.000000 19.05583 
1 1 1  -35  -17   11 o   37.232   16.797   20.167   30.378   0.0000   0.0000   20.167   30.378  ?   ?    37.232   16.797 0.000000 16.79722 
1 1 1  -35  -17   12 o   33.303   15.135   12.442   25.209   0.0000   0.0000   12.442   25.209  ?   ?    33.303   15.135 0.000000 15.13501 
1 1 1  -35  -16    1 o   26.055   11.670  -3.4918   14.370 -34.7391   21.770   20.636   19.130   24.160   11.815   41.203   15.260 -17.04294 19.29959 
1 1 1  -35  -16    2 o   60.950   18.306   55.840   27.626   55.840   27.626   0.0000   0.0000   60.950   18.306  ?   ?  0.000000 18.30610 
1 1 1  -35  -16    3 o   41.889   15.843   22.313   20.842   22.313   20.842   0.0000   0.0000   41.889   15.843  ?   ?  0.000000 15.84280 
1 1 1  -35  -16    4 o   52.809   14.916   39.980   18.848   63.994   25.649   11.790   27.791   65.291   16.980   39.134   16.915 26.15659 23.96697 
1 1 1  -35  -16    5 o   28.262   12.969  -6.0207   19.103   0.0000   0.0000  -6.0207   19.103  ?   ?    28.262   12.969 0.000000 12.96919 
1 1 1  -35  -16    6 o   26.560   12.213  -5.9502   17.061   15.518   23.704 -29.0275   24.576   38.041   16.002   26.296   12.792 11.74412 20.48643 
1 1 1  -35  -16    7 o   32.517   13.832   8.6293   18.041   4.6574   25.507   12.605   25.520   34.364   15.457   36.945   16.087 -2.580894 22.30972 
1 1 1  -35  -16    8 o   44.038   15.446   30.468   19.280   47.029   27.237   13.836   27.295   51.098   18.316   37.330   16.435 13.76830 24.60845 
1 1 1  -35  -16    9 o   62.615   16.019   63.430   23.086   52.724   31.077   76.611   34.483   51.637   19.386   60.931   20.689 -9.293747 28.35185 
1 1 1  -35  -16   10 o   24.432   11.690 -14.5834   18.561 -36.1925   24.016   17.471   29.250   23.938   11.841   37.906   16.835 -13.96864 20.58231 
1 1 1  -35  -16   11 o   21.212   10.601 -41.8666   21.342   0.0000   0.0000 -41.8666   21.342  ?   ?    21.212   10.601 0.000000 10.60143 
1 1 1  -35  -16   12 o   45.354   19.252   50.199   34.825   0.0000   0.0000   50.199   34.825  ?   ?    45.354   19.252 0.000000 19.25203 
1 1 1  -35  -16   13 o   36.630   16.078   23.181   25.944   0.0000   0.0000   23.181   25.944  ?   ?    36.630   16.078 0.000000 16.07832 
1 1 1  -35  -15    1 o   71.456   10.859   64.140   17.229   73.835   25.442   55.928   23.415   73.629   15.561   63.506   16.072 10.12268 22.37095 
1 1 1  -35  -15    2 o   60.344   18.189   53.654   27.237   53.654   27.237   0.0000   0.0000   60.344   18.189  ?   ?  0.000000 18.18873 
1 1 1  -35  -15    3 o   35.892   15.432   6.8686   22.894   6.8686   22.894   0.0000   0.0000   35.892   15.432  ?   ?  0.000000 15.43168 
1 1 1  -35  -15    5 o   88.866   11.805  103.576   23.455   91.787   32.599  116.229   33.772   76.433   18.749   88.289   17.305 -11.85661 25.51449 
1 1 1  -35  -15    6 o   42.699   15.304   25.880   19.017   36.415   27.144   15.725   26.649   48.235   18.116   39.415   16.790 8.819584 24.70001 
1 1 1  -35  -15    7 o   42.119   15.233   25.756   18.889   43.688   26.796   8.0429   26.631   51.083   18.183   36.244   16.082 14.83911 24.27452 
1 1 1  -35  -15    8 o   27.562   12.644  -4.3591   18.141   14.114   23.276 -32.9463   28.955   36.727   15.670   27.856   13.623 8.870909 20.76365 
1 1 1  -35  -15    9 o   26.495   12.495 -11.0173   19.741 -32.6139   27.705   11.256   28.136   26.992   13.227   36.761   16.407 -9.769049 21.07471 
1 1 1  -35  -15   10 o   75.987   13.761   84.892   23.089  110.583   29.932   47.148   36.281   83.458   16.229   48.229   20.005 35.22956 25.76008 
1 1 1  -35  -15   11 o   65.735   16.262   71.874   24.370  100.966   32.909   36.548   36.263   73.306   19.316   43.666   19.092 29.63950 27.15874 
1 1 1  -35  -15   12 o   46.762   18.524   46.681   29.497   0.0000   0.0000   46.681   29.497  ?   ?    46.762   18.524 0.000000 18.52355 
1 1 1  -35  -15   13 o   35.779   16.572   15.649   32.242   0.0000   0.0000   15.649   32.242  ?   ?    35.779   16.572 0.000000 16.57202 
1 1 1  -35  -15   14 f   26.604   13.149 -28.9797   29.388   0.0000   0.0000 -28.9797   29.388  ?   ?    26.604   13.149 0.000000 13.14925 
1 1 1  -35  -14    1 o   60.744   20.476   54.622   33.775   54.622   33.775   0.0000   0.0000   60.744   20.476  ?   ?  0.000000 20.47591 
1 1 1  -35  -14    2 o   46.374   14.066   28.622   16.253   19.972   24.840   35.097   21.493   42.844   16.990   50.510   16.304 -7.665443 23.54748 
1 1 1  -35  -14    3 o   69.252   18.133   70.667   29.121   70.667   29.121   0.0000   0.0000   69.252   18.133  ?   ?  0.000000 18.13307 
1 1 1  -35  -14    4 o   37.908   15.811   12.125   22.845   12.125   22.845   0.0000   0.0000   37.908   15.811  ?   ?  0.000000 15.81126 
1 1 1  -35  -14    5 o   38.867   16.035   15.078   23.138   15.078   23.138   0.0000   0.0000   38.867   16.035  ?   ?  0.000000 16.03486 
1 1 1  -35  -14    6 o   35.141   14.086   12.943   17.257   3.6299   23.269   24.326   25.725   34.093   15.085   43.054   17.218 -8.960293 22.89167 
1 1 1  -35  -14    7 o   48.022   15.383   34.431   19.158   9.2789   27.613   57.775   26.603   37.379   16.490   59.634   17.976 -22.25512 24.39389 
1 1 1  -35  -14    8 o   26.358   12.102  -5.3252   16.662   0.9483   24.268 -10.9197   22.917   32.949   14.925   28.952   13.594 3.997065 20.18771 
1 1 1  -35  -14    9 o   46.065   16.090   33.613   20.907   56.659   31.688   15.848   27.822   54.910   19.747   38.561   16.794 16.34906 25.92227 
1 1 1  -35  -14   10 o   40.635   15.121   24.678   18.823   28.418   23.613   18.158   31.176   42.580   16.662   39.595   17.493 2.985710 24.15849 
1 1 1  -35  -14   11 o   30.084   13.377   3.7435   18.525  -1.0006   23.962   10.791   29.205   31.201   14.393   36.301   16.415 -5.099718 21.83138 
1 1 1  -35  -14   12 o   29.881   14.053  -5.0374   24.662   0.0000   0.0000  -5.0374   24.662  ?   ?    29.881   14.053 0.000000 14.05273 
1 1 1  -35  -14   13 o   36.532   16.718   16.567   31.452   0.0000   0.0000   16.567   31.452  ?   ?    36.532   16.718 0.000000 16.71810 
1 1 1  -35  -14   14 o   30.424   14.252   0.0002   24.947   0.0000   0.0000   0.0002   24.947  ?   ?    30.424   14.252 0.000000 14.25249 
1 1 1  -35  -13    1 o  110.349   10.479  149.465   26.190  166.368   41.276  138.074   33.885  111.212   16.706  102.800   14.805 8.411354 22.32210 
1 1 1  -35  -13    2 o   81.792   11.897   84.756   21.653   53.792   35.568  102.989   27.293   59.986   20.984   88.883   13.846 -28.89754 25.14046 
1 1 1  -35  -13    3 o   30.140   12.850   3.2359   15.633   0.0000   0.0000   3.2359   15.633  ?   ?    30.140   12.850 0.000000 12.85024 
1 1 1  -35  -13    4 o  131.780   14.512  232.204   43.116  232.204   43.116   0.0000   0.0000  131.780   14.512  ?   ?  0.000000 14.51194 
1 1 1  -35  -13    5 o  138.422   14.634  260.256   45.736  260.256   45.736   0.0000   0.0000  138.422   14.634  ?   ?  0.000000 14.63447 
1 1 1  -35  -13    6 o   42.706   15.052   24.975   18.325   40.691   23.908   2.5927   28.531   51.864   17.223   36.546   16.401 15.31797 23.78272 
1 1 1  -35  -13    7 o   43.972   15.586   27.661   19.669   14.816   25.918   45.108   30.205   39.053   16.594   52.355   19.213 -13.30114 25.38714 
1 1 1  -35  -13    8 o   56.020   15.364   47.134   20.320   64.427   29.590   31.702   27.953   61.514   19.040   45.626   18.045 15.88799 26.23267 
1 1 1  -35  -13    9 o   28.372   12.753  -0.8829   17.327 -23.2578   24.811   20.419   24.208   27.355   13.197   39.851   16.417 -12.49592 21.06396 
1 1 1  -35  -13   10 o   45.945   15.674   32.957   19.795   30.435   25.093   37.113   32.209   44.001   17.189   46.599   19.038 -2.597900 25.64936 
1 1 1  -35  -13   11 o   54.714   15.818   48.279   20.958   52.143   26.621   41.982   33.989   53.793   18.179   47.185   19.447 6.607910 26.62061 
1 1 1  -35  -13   12 o   40.988   17.966   27.062   32.290   0.0000   0.0000   27.062   32.290  ?   ?    40.988   17.966 0.000000 17.96581 
1 1 1  -35  -13   13 o   36.788   16.764   15.445   31.193   0.0000   0.0000   15.445   31.193  ?   ?    36.788   16.764 0.000000 16.76426 
1 1 1  -35  -13   14 o   37.341   17.036   19.060   32.330   0.0000   0.0000   19.060   32.330  ?   ?    37.341   17.036 0.000000 17.03553 
1 1 1  -35  -12    1 o   90.480   14.858  106.799   29.750   0.0000   0.0000  106.799   29.750  ?   ?    90.480   14.858 0.000000 14.85831 
1 1 1  -35  -12    2 o  104.928   13.124  140.581   30.881   0.0000   0.0000  140.581   30.881  ?   ?   104.928   13.124 0.000000 13.12449 
1 1 1  -35  -12    3 o   29.526   12.617   2.5559   15.133   43.767   30.213 -11.2457   17.484   55.208   19.338   26.205   12.160 29.00358 22.84370 
1 1 1  -35  -12    4 o   72.292   17.859   75.795   29.421   75.795   29.421   0.0000   0.0000   72.292   17.859  ?   ?  0.000000 17.85872 
1 1 1  -35  -12    5 o   36.957   15.619   9.7188   22.756   9.7188   22.756   0.0000   0.0000   36.957   15.619  ?   ?  0.000000 15.61947 
1 1 1  -35  -12    6 o   71.588   18.294   78.338   30.131   78.338   30.131   0.0000   0.0000   71.588   18.294  ?   ?  0.000000 18.29394 
1 1 1  -35  -12    7 o   39.007   16.193   15.702   23.798   15.702   23.798   0.0000   0.0000   39.007   16.193  ?   ?  0.000000 16.19271 
1 1 1  -35  -12    8 o   28.476   12.650  -0.0715   16.527 -12.3045   20.825   20.741   27.163   27.598   12.958   41.452   17.261 -13.85434 21.58398 
1 1 1  -35  -12    9 o   36.123   14.264   15.581   17.441   31.982   22.164 -11.0918   28.265   45.756   16.507   32.019   15.054 13.73702 22.34057 
1 1 1  -35  -12   10 o   29.121   13.037   0.0855   17.911 -18.8501   22.459   33.179   29.690   26.789   12.828   45.683   18.419 -18.89439 22.44564 
1 1 1  -35  -12   11 o   18.820   9.3515 -31.8817   15.625 -55.3000   19.095   15.565   27.180   18.387   9.2969   38.107   16.598 -19.72086 19.02394 
1 1 1  -35  -12   12 o   49.298   15.722   40.068   20.028   52.424   28.475   27.970   28.176   52.324   18.731   41.688   17.486 10.63622 25.62398 
1 1 1  -35  -12   13 o   37.963   17.162   17.448   31.902   0.0000   0.0000   17.448   31.902  ?   ?    37.963   17.162 0.000000 17.16216 
1 1 1  -35  -12   14 o   38.730   17.396   22.157   32.175   0.0000   0.0000   22.157   32.175  ?   ?    38.730   17.396 0.000000 17.39581 
1 1 1  -35  -11    1 o   75.241   17.033   76.742   28.693   0.0000   0.0000   76.742   28.693  ?   ?    75.241   17.033 0.000000 17.03277 
1 1 1  -35  -11    2 o   63.055   13.349   51.622   18.694   4.1115   32.322   75.502   22.915   40.880   17.945   76.460   13.570 -35.57994 22.49826 
1 1 1  -35  -11    3 o   84.488   11.886   90.221   22.386   99.837   36.459   84.402   28.361   82.831   19.522   78.627   16.271 4.204086 25.41384 
1 1 1  -35  -11    4 o   76.516   12.024   74.892   20.397  120.072   34.463   50.533   25.305   93.146   16.755   59.390   17.442 33.75661 24.18613 
1 1 1  -35  -11    5 o  101.720   15.877  142.379   35.815  142.379   35.815   0.0000   0.0000  101.720   15.877  ?   ?  0.000000 15.87704 
1 1 1  -35  -11    6 o   62.176   18.652   59.590   28.693   59.590   28.693   0.0000   0.0000   62.176   18.652  ?   ?  0.000000 18.65225 
1 1 1  -35  -11    7 o   60.134   14.127   50.411   19.142   65.378   24.727   28.030   30.238   66.812   16.293   45.880   18.556 20.93137 24.69370 
1 1 1  -35  -11    8 o   38.843   14.486   19.470   17.295   19.849   21.965   18.852   28.057   40.141   15.958   41.303   17.394 -1.161983 23.60478 
1 1 1  -35  -11    9 o   57.101   15.141   48.177   20.139   37.801   26.410   62.594   31.131   48.848   17.959   60.228   19.636 -11.38027 26.61027 
1 1 1  -35  -11   10 o   44.920   15.141   29.903   18.467   42.706   24.003   11.333   28.907   51.538   17.261   38.216   16.866 13.32181 24.13247 
1 1 1  -35  -11   11 o   71.656   14.283   74.800   22.638   54.465   29.973  101.803   34.540   54.845   19.257   76.459   19.612 -21.61394 27.48619 
1 1 1  -35  -11   12 o   58.936   14.947   53.772   20.222   29.913   28.297   78.673   28.908   42.942   17.726   67.123   18.292 -24.18068 25.47137 
1 1 1  -35  -11   13 o   26.342   12.122  -3.7614   16.853   1.0554   20.334 -14.3284   30.118   29.951   13.604   30.761   14.764 -0.8095837 20.07590 
1 1 1  -35  -11   14 o   34.145   15.452   8.4192   25.940   0.0000   0.0000   8.4192   25.940  ?   ?    34.145   15.452 0.000000 15.45204 
1 1 1  -35  -10    1 o   95.906   11.104  112.993   23.962  144.926   38.865   93.411   30.435  104.673   16.762   83.898   16.412 20.77469 23.45925 
1 1 1  -35  -10    2 o   67.917   13.360   59.452   20.060   56.859   33.969   60.841   24.858   62.773   20.515   67.037   16.329 -4.264370 26.21978 
1 1 1  -35  -10    3 o   74.844   12.186   71.133   20.189   66.997   34.583   73.272   24.866   67.086   20.552   74.123   15.146 -7.036575 25.52996 
1 1 1  -35  -10    4 o   94.389   12.383  113.510   26.150  101.794   38.366  123.675   35.736   82.466   20.407   94.565   17.114 -12.09930 26.63321 
1 1 1  -35  -10    5 o   83.015   18.236   99.827   33.755   99.827   33.755   0.0000   0.0000   83.015   18.236  ?   ?  0.000000 18.23647 
1 1 1  -35  -10    6 o   17.199   8.6086 -36.8466   14.313 -36.8466   14.313   0.0000   0.0000   17.199   8.6086  ?   ?  0.000000 8.608632 
1 1 1  -35  -10    7 o   49.137   17.028   35.137   23.393   35.137   23.393   0.0000   0.0000   49.137   17.028  ?   ?  0.000000 17.02826 
1 1 1  -35  -10    8 o  126.352   9.9733  201.128   28.654  191.521   40.393  210.861   40.654  116.281   15.542  123.272   14.674 -6.991455 21.37443 
1 1 1  -35  -10    9 o   34.860   13.581   13.786   15.631   9.6903   21.551   18.332   22.704   35.399   15.090   39.528   16.045 -4.128635 22.02614 
1 1 1  -35  -10   10 o   38.050   14.285   18.798   16.875   24.858   23.399   12.230   24.360   42.413   16.590   37.265   15.968 5.148060 23.02612 
1 1 1  -35  -10   11 o   40.748   15.505   23.425   20.036   19.372   27.491   28.017   29.261   40.246   17.095   43.752   18.039 -3.505550 24.85290 
1 1 1  -35  -10   12 o   37.359   14.718   18.726   18.530   27.962   23.628   3.9709   29.864   42.475   16.654   35.447   16.248 7.027721 23.26676 
1 1 1  -35  -10   13 o   64.064   15.035   63.729   21.699   90.105   28.708   28.575   33.143   73.388   17.341   42.326   18.382 31.06205 25.27095 
1 1 1  -35  -10   14 o   52.159   16.426   46.523   21.922   47.789   30.342   45.141   31.709   49.111   18.980   47.658   19.097 1.453056 26.92485 
1 1 1  -35   -9    1 o   24.322   11.141  -8.0780   14.008  -9.7143   18.689  -5.9800   21.162   28.146   12.883   31.380   14.100 -3.233894 19.09948 
1 1 1  -35   -9    2 o   39.819   15.189   16.537   19.257   63.455   30.985 -12.9883   24.580   67.024   19.189   31.647   14.591 35.37656 24.10679 
1 1 1  -35   -9    3 o   87.734   10.932   95.316   21.511  110.829   37.227   87.540   26.357   88.729   18.882   81.764   14.597 6.965317 23.86646 
1 1 1  -35   -9    4 o   37.773   13.999   16.026   16.103 -17.0882   30.515   28.808   18.958   34.067   15.895   46.759   15.328 -12.69231 22.08174 
1 1 1  -35   -9    5 o   92.188   10.983  106.514   22.754   94.379   33.230  117.228   31.223   80.844   18.351   93.471   15.085 -12.62668 23.75541 
1 1 1  -35   -9    6 o   60.608   17.437   53.755   25.524   53.755   25.524   0.0000   0.0000   60.608   17.437  ?   ?  0.000000 17.43657 
1 1 1  -35   -9    7 o   82.656   16.502   97.618   30.172   97.618   30.172   0.0000   0.0000   82.656   16.502  ?   ?  0.000000 16.50156 
1 1 1  -35   -9    8 o   22.811   10.814 -14.1215   15.153 -28.2408   18.650   13.305   25.993   22.551   11.008   39.136   16.624 -16.58491 19.93803 
1 1 1  -35   -9    9 o   61.455   14.706   53.867   20.442   32.928   26.819   82.898   31.579   47.232   17.947   72.137   18.880 -24.90415 26.04857 
1 1 1  -35   -9   10 o   61.235   15.069   54.562   21.007   32.847   27.462   85.188   32.614   46.791   18.064   71.985   19.349 -25.19444 26.47087 
1 1 1  -35   -9   11 o   70.863   14.056   71.505   22.027   87.875   29.247   50.052   33.481   74.887   17.373   52.942   20.067 21.94514 26.54279 
1 1 1  -35   -9   12 o   76.270   13.457   82.823   22.669  104.857   33.080   63.315   31.127   79.143   18.557   58.516   19.656 20.62764 27.03207 
1 1 1  -35   -9   13 o   56.482   15.465   50.428   20.608   67.107   27.078   27.469   31.769   62.150   17.984   42.374   18.198 19.77615 25.58465 
1 1 1  -35   -9   14 o   42.142   17.879   28.265   30.009   0.0000   0.0000   28.265   30.009  ?   ?    42.142   17.879 0.000000 17.87929 
1 1 1  -35   -8    1 o   67.376   12.597   57.210   18.741   61.523   26.088   52.610   26.940   67.800   16.857   62.280   17.912 5.520187 24.59675 
1 1 1  -35   -8    2 o  121.964   9.4683  178.991   26.266  202.848   39.296  159.726   35.313  126.694   13.750  112.078   14.052 14.61597 19.66039 
1 1 1  -35   -8    3 o  107.569   10.286  141.309   25.056  137.801   40.149  143.546   32.067  100.191   18.148  106.184   13.477 -5.993561 22.60482 
1 1 1  -35   -8    4 o  166.355   9.4959  335.107   36.063  382.234   55.671  301.032   47.338  172.157   14.233  153.436   13.599 18.72118 19.68528 
1 1 1  -35   -8    5 o   27.253   11.775   0.7762   13.460 -22.7073   22.992   13.020   16.601   27.643   13.166   36.030   14.008 -8.386278 19.22425 
1 1 1  -35   -8    6 o  113.929   15.521  176.226   39.483  176.226   39.483   0.0000   0.0000  113.929   15.521  ?   ?  0.000000 15.52052 
1 1 1  -35   -8    7 o   30.288   13.517  -1.8372   19.090  -1.8372   19.090   0.0000   0.0000   30.288   13.517  ?   ?  0.000000 13.51653 
1 1 1  -35   -8    8 o   90.474   16.138  116.334   32.243  116.334   32.243   0.0000   0.0000   90.474   16.138  ?   ?  0.000000 16.13775 
1 1 1  -35   -8    9 o   24.777   11.552 -10.2465   16.074  -0.9676   20.952 -23.5208   25.061   31.450   14.089   28.199   13.516 3.250202 19.52388 
1 1 1  -35   -8   10 o   33.639   13.745   10.458   16.791  -1.9919   21.343   30.683   27.202   31.160   14.067   46.113   17.930 -14.95237 22.78954 
1 1 1  -35   -8   11 o   95.892   18.540  145.341   39.281   0.0000   0.0000  145.341   39.281  ?   ?    95.892   18.540 0.000000 18.53982 
1 1 1  -35   -8   12 o   30.854   13.408   4.9876   17.656 -13.6757   22.567   34.435   28.347   27.996   13.250   46.099   18.191 -18.10252 22.50478 
1 1 1  -35   -8   13 o   22.834   10.787 -11.0552   14.826  -3.2127   20.744 -19.2452   21.198   29.428   13.508   25.610   12.316 3.817728 18.27979 
1 1 1  -35   -8   14 o   35.265   14.649   14.267   19.493   24.147   26.234   2.0867   29.128   40.802   16.975   34.571   15.919 6.231194 23.27152 
1 1 1  -35   -7    1 o   76.763   10.925   72.257   18.684   69.630   27.585   74.484   25.397   72.286   16.943   75.842   15.138 -3.556213 22.72061 
1 1 1  -35   -7    2 f   62.642   11.329   48.942   15.670   76.754   21.732   18.825   22.615   78.169   12.552   42.614   16.408 35.55447 20.65882 
1 1 1  -35   -7    3 f  126.126   9.6694  192.262   27.745  204.466   42.475  183.179   36.642  125.708   15.037  120.213   13.531 5.494705 20.22864 
1 1 1  -35   -7    4 o   27.455   11.639   2.1818   12.702   7.7245   23.899  -0.0000   14.995   37.765   15.986   28.404   12.350 9.360533 20.20091 
1 1 1  -35   -7    5 o   55.104   14.049   40.550   17.798   95.254   27.949   3.2334   23.084   84.549   14.967   35.301   15.336 49.24807 21.42943 
1 1 1  -35   -7    6 o   71.718   12.122   66.226   19.220   59.036   29.965   71.251   25.051   62.806   19.109   71.960   15.634 -9.153549 24.68959 
1 1 1  -35   -7    7 o   34.753   15.075   4.5880   22.231   4.5880   22.231   0.0000   0.0000   34.753   15.075  ?   ?  0.000000 15.07463 
1 1 1  -35   -7    8 o   36.736   15.283   11.327   21.267   11.327   21.267   0.0000   0.0000   36.736   15.283  ?   ?  0.000000 15.28343 
1 1 1  -35   -7    9 o   46.566   13.888   30.003   15.942   26.287   23.518   33.163   21.684   44.279   16.810   48.000   16.404 -3.720673 23.48772 
1 1 1  -35   -7   10 o   35.701   12.817   15.900   13.342 -14.9450   23.595   30.400   16.177   29.083   13.698   46.546   14.015 -17.46286 19.59756 
1 1 1  -35   -7   11 f   22.966   10.797 -11.0268   14.542 -26.6798   18.790   12.350   22.963   22.762   11.098   36.923   15.652 -14.16070 19.18666 
1 1 1  -35   -7   12 o   41.660   15.316   24.997   19.208   7.3888   25.318   48.879   29.485   35.520   15.725   52.976   19.049 -17.45599 24.70042 
1 1 1  -35   -7   13 o   52.351   15.556   42.737   20.031   61.840   26.250   16.105   30.994   60.746   17.744   39.518   17.451 21.22747 24.88761 
1 1 1  -35   -7   14 o   44.688   15.427   30.918   19.193   44.168   25.151   12.444   29.697   50.857   17.655   37.923   16.896 12.93383 24.43673 
1 1 1  -35   -6    1 o  127.685   9.0762  194.347   26.394  169.675   38.518  216.187   36.240  115.625   14.876  132.824   12.032 -17.19935 19.13264 
1 1 1  -35   -6    2 o  138.677   9.0646  229.762   28.659  202.411   41.656  254.344   39.491  126.085   14.686  143.715   12.099 -17.62976 19.02811 
1 1 1  -35   -6    3 o   43.118   13.890   23.382   15.604   2.5287   25.401   36.021   19.775   37.007   16.082   52.210   15.441 -15.20266 22.29536 
1 1 1  -35   -6    4 o  162.522   9.1383  317.724   33.910  340.606   50.832  299.376   45.518  163.651   13.674  154.100   13.006 9.551147 18.87181 
1 1 1  -35   -6    5 o  110.116   9.8415  148.267   24.582  173.897   37.174  128.352   32.768  115.478   14.351   98.536   14.977 16.94170 20.74321 
1 1 1  -35   -6    6 o   50.767   13.312   34.260   15.681   56.420   27.025   23.013   19.253   62.405   17.938   42.812   15.393 19.59278 23.63731 
1 1 1  -35   -6    7 o  118.528   15.412  190.944   40.887  190.944   40.887   0.0000   0.0000  118.528   15.412  ?   ?  0.000000 15.41228 
1 1 1  -35   -6    8 o   68.017   17.321   67.922   27.077   67.922   27.077   0.0000   0.0000   68.017   17.321  ?   ?  0.000000 17.32117 
1 1 1  -35   -6    9 o   77.371   17.146   87.494   29.611   87.494   29.611   0.0000   0.0000   77.371   17.146  ?   ?  0.000000 17.14586 
1 1 1  -35   -6   10 o   28.547   11.775   5.6318   12.474   15.944   20.989  -0.0001   15.511   38.381   15.482   28.071   12.373 10.31030 19.81851 
1 1 1  -35   -6   11 o   31.865   13.812   4.7068   18.638   0.0000   0.0000   4.7068   18.638  ?   ?    31.865   13.812 0.000000 13.81243 
1 1 1  -35   -6   12 o   50.264   14.114   36.727   16.928   22.241   25.317   48.440   22.764   41.284   16.874   55.608   16.598 -14.32415 23.66874 
1 1 1  -35   -6   13 o   76.497   12.289   80.080   20.822  117.698   31.201   49.877   27.958   88.379   15.989   53.658   18.615 34.72046 24.53861 
1 1 1  -35   -6   14 o   44.785   18.206   31.386   29.283   31.386   29.283   0.0000   0.0000   44.785   18.206  ?   ?  0.000000 18.20624 
1 1 1  -35   -5    1 o   40.386   15.188   16.896   19.095   0.0000   0.0000   16.896   19.095  ?   ?    40.386   15.188 0.000000 15.18842 
1 1 1  -35   -5    2 o  103.148   9.8628  128.373   23.038  153.453   35.489  110.106   30.287  109.915   14.433   92.696   14.746 17.21925 20.63367 
1 1 1  -35   -5    3 o  147.266   9.0558  259.585   30.424  254.203   45.989  263.774   40.572  141.298   14.399  145.952   12.239 -4.654861 18.89717 
1 1 1  -35   -5    4 o   61.583   12.865   48.794   17.576   45.704   28.084   50.783   22.534   57.346   18.647   61.326   15.898 -3.980904 24.50455 
1 1 1  -35   -5    5 o   69.745   12.061   61.918   18.586   76.630   29.246   51.951   24.073   74.022   17.510   61.203   16.697 12.81930 24.19535 
1 1 1  -35   -5    6 o   30.358   11.875   8.2347   11.989 -16.2074   23.156   17.187   14.014   29.306   13.729   37.676   13.172 -8.370010 19.02653 
1 1 1  -35   -5    7 o   85.200   11.113   91.688   21.189  118.629   32.677   72.141   27.834   92.943   15.908   70.905   17.283 22.03761 23.48995 
1 1 1  -35   -5    8 o   59.398   18.974   53.818   29.160   53.818   29.160   0.0000   0.0000   59.398   18.974  ?   ?  0.000000 18.97355 
1 1 1  -35   -5    9 o   61.353   17.766   56.380   26.417   56.380   26.417   0.0000   0.0000   61.353   17.766  ?   ?  0.000000 17.76564 
1 1 1  -35   -5   10 o   73.753   11.703   70.964   19.126   51.188   28.089   88.060   26.116   57.151   18.654   79.534   14.870 -22.38334 23.85550 
1 1 1  -35   -5   11 f   44.926   13.968   28.424   15.905   28.826   23.312   28.074   21.754   44.887   16.803   44.404   16.303 0.4832077 23.41216 
1 1 1  -35   -5   12 o   57.634   13.425   46.726   17.406   39.309   25.758   52.959   23.612   49.668   17.811   58.344   16.766 -8.675735 24.46072 
1 1 1  -35   -5   13 o   46.485   17.676   33.941   26.028   33.941   26.028   0.0000   0.0000   46.485   17.676  ?   ?  0.000000 17.67591 
1 1 1  -35   -4    1 o   75.974   13.691   72.925   22.969   0.0000   0.0000   72.925   22.969  ?   ?    75.974   13.691 0.000000 13.69144 
1 1 1  -35   -4    2 o   70.257   11.103   60.898   17.289   63.892   28.876   59.225   21.585   68.507   18.113   67.774   14.341 0.7330933 23.10321 
1 1 1  -35   -4    3 o   54.935   13.206   38.860   16.425   25.389   26.391   47.377   20.985   47.105   17.825   59.883   15.248 -12.77819 23.45710 
1 1 1  -35   -4    4 o   27.400   11.722   1.2747   13.090 -17.2960   22.384   10.925   16.136   28.805   13.496   34.974   13.748 -6.169910 19.26516 
1 1 1  -35   -4    5 o   58.069   13.054   43.902   16.954   38.006   26.739   47.866   21.924   52.786   18.210   59.274   15.834 -6.487511 24.13117 
1 1 1  -35   -4    6 o   35.916   13.331   14.287   14.614   10.843   23.958   16.327   18.443   38.677   16.166   38.784   14.847 -0.1066093 21.94964 
1 1 1  -35   -4    7 o  113.233   9.8059  157.787   25.204  149.836   38.211  163.910   33.532  104.183   16.552  112.351   13.275 -8.168671 21.21799 
1 1 1  -35   -4    8 o   71.446   18.406   75.703   30.332   75.703   30.332   0.0000   0.0000   71.446   18.406  ?   ?  0.000000 18.40605 
1 1 1  -35   -4    9 o  103.251   16.237  148.919   37.165  148.919   37.165   0.0000   0.0000  103.251   16.237  ?   ?  0.000000 16.23709 
1 1 1  -35   -4   10 o   99.207   15.881  138.563   34.899  138.563   34.899   0.0000   0.0000   99.207   15.881  ?   ?  0.000000 15.88071 
1 1 1  -35   -4   11 o   47.884   14.118   32.424   16.551   47.788   26.259   22.297   21.319   55.082   18.039   41.394   15.933 13.68801 24.06818 
1 1 1  -35   -4   12 o   37.102   15.881   11.721   24.048   11.721   24.048   0.0000   0.0000   37.102   15.881  ?   ?  0.000000 15.88114 
1 1 1  -35   -4   13 o   39.726   13.831   21.713   15.442   13.199   23.158   28.530   20.722   37.157   15.733   44.128   15.956 -6.970886 22.40776 
1 1 1  -35   -3    1 o   16.609   8.2595 -29.6082   12.285   0.0000   0.0000 -29.6082   12.285  ?   ?    16.609   8.2595 0.000000 8.259491 
1 1 1  -35   -3    2 o   48.417   13.630   29.979   15.766   24.914   25.459   33.130   20.079   46.919   17.560   50.656   15.685 -3.736996 23.54532 
1 1 1  -35   -3    3 o   28.565   12.154   1.8398   13.935   38.256   23.313 -18.4020   17.381   53.720   16.942   24.384   11.566 29.33569 20.51340 
1 1 1  -35   -3    4 o   42.045   13.695   22.142   15.145   37.302   24.943   13.289   19.061   52.804   17.594   37.894   14.928 14.90948 23.07324 
1 1 1  -35   -3    5 o   52.712   13.817   36.624   16.896   80.736   27.160   8.7754   21.580   77.516   15.820   36.890   15.375 40.62631 22.06104 
1 1 1  -35   -3    6 o   65.172   12.537   54.858   18.051   69.879   28.562   44.871   23.291   70.127   17.753   56.695   16.756 13.43186 24.41155 
1 1 1  -35   -3    7 o   88.114   10.857   97.218   21.468  129.114   33.215   74.334   28.134   97.972   15.288   72.409   17.204 25.56338 23.01525 
1 1 1  -35   -3    8 o   66.303   18.716   65.517   29.685   65.517   29.685   0.0000   0.0000   66.303   18.716  ?   ?  0.000000 18.71603 
1 1 1  -35   -3    9 o   66.038   18.925   66.362   30.125   66.362   30.125   0.0000   0.0000   66.038   18.925  ?   ?  0.000000 18.92542 
1 1 1  -35   -3   10 o   43.760   16.558   25.146   22.773   25.146   22.773   0.0000   0.0000   43.760   16.558  ?   ?  0.000000 16.55832 
1 1 1  -35   -3   11 o   44.657   13.809   27.715   15.569   46.790   23.179   12.036   21.015   55.677   16.778   36.477   15.186 19.20061 22.62988 
1 1 1  -35   -3   12 o   68.742   12.331   63.536   18.718   28.852   27.544   93.299   25.515   45.132   17.893   81.836   14.110 -36.70367 22.78685 
1 1 1  -35   -3   13 o   46.251   14.187   30.609   16.473  -1.1042   26.355   50.942   21.103   33.977   15.455   58.687   15.469 -24.71024 21.86654 
1 1 1  -35   -2    1 o   55.711   15.198   40.219   19.945   0.0000   0.0000   40.219   19.945  ?   ?    55.711   15.198 0.000000 15.19829 
1 1 1  -35   -2    2 o   31.176   12.512   6.8355   13.633   47.399   23.840 -12.8737   16.618   59.709   16.744   25.337   11.791 34.37191 20.47864 
1 1 1  -35   -2    3 o   51.033   14.677   33.914   18.087   0.0000   0.0000   33.914   18.087  ?   ?    51.033   14.677 0.000000 14.67696 
1 1 1  -35   -2    4 o   67.093   12.012   56.806   17.797   30.544   27.997   74.613   23.053   49.690   18.451   76.149   13.710 -26.45885 22.98677 
1 1 1  -35   -2    5 o   71.948   11.655   65.168   18.566   59.685   29.180   68.897   24.066   64.728   18.650   71.997   15.066 -7.268669 23.97510 
1 1 1  -35   -2    6 o   61.504   12.837   49.155   17.514   38.296   27.634   56.444   22.642   52.708   18.492   64.416   15.518 -11.70784 24.14032 
1 1 1  -35   -2    7 o   62.699   12.766   51.267   17.724   50.412   27.959   51.842   22.918   58.847   18.552   61.031   16.137 -2.183395 24.58826 
1 1 1  -35   -2    8 o   36.271   13.563   14.694   15.182   36.355   24.800   1.7115   19.200   51.005   17.540   32.026   13.949 18.97962 22.41017 
1 1 1  -35   -2    9 o   33.491   14.942  -0.9793   23.316  -0.9793   23.316   0.0000   0.0000   33.491   14.942  ?   ?  0.000000 14.94244 
1 1 1  -35   -2   10 o   28.129   13.194 -14.1248   21.492 -14.1248   21.492   0.0000   0.0000   28.129   13.194  ?   ?  0.000000 13.19379 
1 1 1  -35   -2   11 o   62.356   18.129   60.439   27.457   60.439   27.457   0.0000   0.0000   62.356   18.129  ?   ?  0.000000 18.12853 
1 1 1  -35   -2   12 o   55.380   13.588   42.763   17.118   9.7168   25.394   70.287   23.176   37.260   16.137   70.373   14.834 -33.11299 21.91901 
1 1 1  -35   -2   13 f   67.119   16.523   67.411   25.251   0.0000   0.0000   67.411   25.251  ?   ?    67.119   16.523 0.000000 16.52329 
1 1 1  -35   -1    1 o  136.605   12.795  229.514   39.602   0.0000   0.0000  229.514   39.602  ?   ?   136.605   12.795 0.000000 12.79477 
1 1 1  -35   -1    2 o   76.942   11.425   72.963   19.541  109.956   29.552   44.221   26.049   93.102   14.303   57.607   17.870 35.49441 22.88929 
1 1 1  -35   -1    3 o   36.239   13.521   13.636   15.071 -12.8025   23.056   33.359   19.914   30.706   14.148   50.590   15.613 -19.88454 21.06965 
1 1 1  -35   -1    4 o   73.151   11.174   66.488   18.145   69.123   29.009   64.794   23.257   70.725   17.884   70.202   14.912 0.5226059 23.28516 
1 1 1  -35   -1    5 o   26.571   11.665  -1.4088   13.663  -3.5787   21.778  -0.0002   17.546   32.308   14.426   30.505   13.310 1.802465 19.62835 
1 1 1  -35   -1    6 o   84.660   10.670   88.927   20.249   43.989   31.656  120.046   26.343   55.755   19.772   97.575   12.031 -41.82014 23.14456 
1 1 1  -35   -1    7 o   57.662   13.267   43.801   17.172   47.880   27.400   41.163   22.037   57.702   18.388   54.494   16.346 3.208794 24.60274 
1 1 1  -35   -1    8 o   55.833   14.132   42.002   18.101   76.016   30.798   24.054   22.372   72.120   18.530   44.089   16.469 28.03056 24.79131 
1 1 1  -35   -1    9 o   60.004   18.761   54.159   28.651   54.159   28.651   0.0000   0.0000   60.004   18.761  ?   ?  0.000000 18.76134 
1 1 1  -35   -1   10 o   46.604   18.579   28.373   29.855   28.373   29.855   0.0000   0.0000   46.604   18.579  ?   ?  0.000000 18.57864 
1 1 1  -35   -1   11 o   71.890   17.420   77.380   28.403   77.380   28.403   0.0000   0.0000   71.890   17.420  ?   ?  0.000000 17.41966 
1 1 1  -35   -1   12 o   56.980   15.737   47.462   21.234   0.0000   0.0000   47.462   21.234  ?   ?    56.980   15.737 0.000000 15.73684 
1 1 1  -35    0    1 o  105.553   13.542  138.766   32.015   0.0000   0.0000  138.766   32.015  ?   ?   105.553   13.542 0.000000 13.54236 
1 1 1  -35    0    2 o   21.995   10.325 -12.4140   13.210  -1.6688   20.571 -19.9537   17.232   32.569   14.306   23.911   11.391 8.658155 18.28692 
1 1 1  -35    0    3 o  119.179   9.5750  170.882   25.940  187.410   38.430  157.050   35.157  121.688   14.033  111.251   14.101 10.43636 19.89391 
1 1 1  -35    0    4 o  129.918   9.4463  203.333   27.942  185.193   41.180  218.811   38.038  119.349   15.410  132.283   12.699 -12.93423 19.96870 
1 1 1  -35    0    5 o   60.571   12.357   46.967   16.576   46.840   27.512   47.039   20.769   57.873   18.423   59.232   15.216 -1.358734 23.89405 
1 1 1  -35    0    6 o   72.331   11.964   66.375   19.145   52.516   29.098   76.952   25.422   60.446   18.909   75.950   15.133 -15.50373 24.21833 
1 1 1  -35    0    7 o   24.670   11.846 -23.6134   19.441 -23.6134   19.441   0.0000   0.0000   24.670   11.846  ?   ?  0.000000 11.84552 
1 1 1  -35    0    8 o   26.533   11.610  -0.6010   13.432   4.8423   22.902  -3.4551   16.584   35.629   15.377   28.077   12.559 7.551949 19.85443 
1 1 1  -35    0    9 o   55.713   19.459   46.709   30.580   46.709   30.580   0.0000   0.0000   55.713   19.459  ?   ?  0.000000 19.45936 
1 1 1  -35    0   10 o   55.502   18.604   46.873   27.883   46.873   27.883   0.0000   0.0000   55.502   18.604  ?   ?  0.000000 18.60357 
1 1 1  -35    0   12 o   63.965   18.132   63.033   27.802   63.033   27.802   0.0000   0.0000   63.965   18.132  ?   ?  0.000000 18.13245 
1 1 1  -35    1    1 o   44.342   14.349   24.216   16.641   0.0000   0.0000   24.216   16.641  ?   ?    44.342   14.349 0.000000 14.34946 
1 1 1  -35    1    2 o   98.316   9.6789  116.335   21.532  115.203   33.350  117.143   28.197   94.170   16.022   96.864   13.028 -2.693947 20.65022 
1 1 1  -35    1    3 o  117.938   9.5819  167.357   25.683  187.144   38.034  150.771   34.822  121.737   13.876  108.848   14.301 12.88957 19.92626 
1 1 1  -35    1    4 o   72.030   11.869   65.105   18.917   92.497   28.687   44.030   25.163   83.842   15.496   56.825   17.553 27.01724 23.41434 
1 1 1  -35    1    5 o   33.081   12.469   11.032   12.886  -0.0003   22.621   16.332   15.678   34.174   15.007   38.020   13.860 -3.845615 20.42753 
1 1 1  -35    1    6 o   75.938   11.668   72.586   19.663   60.405   30.097   81.656   25.972   64.755   19.023   78.509   14.977 -13.75460 24.21139 
1 1 1  -35    1    7 o   20.347   9.4888  -8.8790   10.853 -12.3577   21.283  -7.6564   12.617   29.066   13.463   22.809   10.494 6.256903 17.06958 
1 1 1  -35    1    8 o   40.890   16.693   15.605   24.741   15.605   24.741   0.0000   0.0000   40.890   16.693  ?   ?  0.000000 16.69290 
1 1 1  -35    1    9 o   49.881   14.342   33.987   17.272   48.050   26.810   24.008   22.584   57.001   18.191   43.749   16.504 13.25160 24.56196 
1 1 1  -35    1   10 o   30.869   14.439 -14.3604   25.443 -14.3604   25.443   0.0000   0.0000   30.869   14.439  ?   ?  0.000000 14.43894 
1 1 1  -35    1   11 o   42.588   17.141   21.140   25.665   21.140   25.665   0.0000   0.0000   42.588   17.141  ?   ?  0.000000 17.14079 
1 1 1  -35    2    1 o   73.877   13.604   68.950   22.190   0.0000   0.0000   68.950   22.190  ?   ?    73.877   13.604 0.000000 13.60379 
1 1 1  -35    2    2 o   29.935   11.709   7.3113   11.655   12.679   22.771   5.4059   13.566   39.922   16.118   30.266   12.359 9.655596 20.31090 
1 1 1  -35    2    3 o   32.674   12.546   9.8703   13.195   7.7536   22.213   11.025   16.403   37.261   15.570   35.379   13.875 1.882713 20.85507 
1 1 1  -35    2    4 o   49.841   13.783   32.313   16.276   49.534   24.800   19.283   21.572   60.234   17.142   42.236   16.084 17.99819 23.50663 
1 1 1  -35    2    5 o   34.389   12.694   12.617   13.219   9.9947   22.819   13.941   16.216   38.231   15.862   36.766   13.959 1.464676 21.12941 
1 1 1  -35    2    6 o   31.392   12.738   6.9309   14.304   11.208   22.881   4.1874   18.326   38.671   15.949   32.870   13.960 5.801704 21.19548 
1 1 1  -35    2    7 o   33.307   14.730  -0.9569   22.164  -0.9569   22.164   0.0000   0.0000   33.307   14.730  ?   ?  0.000000 14.73041 
1 1 1  -35    2    8 o   48.782   16.360   32.378   21.564   0.0000   0.0000   32.378   21.564  ?   ?    48.782   16.360 0.000000 16.36040 
1 1 1  -35    2    9 o   32.426   13.046   8.8644   14.862   10.090   23.570   8.0554   19.148   37.729   15.919   34.558   14.449 3.171329 21.49849 
1 1 1  -35    2   10 o   50.281   18.258   36.290   27.173   36.290   27.173   0.0000   0.0000   50.281   18.258  ?   ?  0.000000 18.25824 
1 1 1  -35    2   11 o   69.417   20.215   76.653   34.114   76.653   34.114   0.0000   0.0000   69.417   20.215  ?   ?  0.000000 20.21453 
1 1 1  -35    3    1 o   75.878   13.194   72.352   22.117   0.0000   0.0000   72.352   22.117  ?   ?    75.878   13.194 0.000000 13.19355 
1 1 1  -35    3    2 o  100.605   9.3381  121.443   21.291  128.470   33.354  116.611   27.659  100.186   14.982   96.737   12.785 3.448830 19.69546 
1 1 1  -35    3    3 o   58.837   12.367   43.939   16.150   48.700   26.065   40.973   20.575   59.814   17.738   55.652   15.537 4.162209 23.57987 
1 1 1  -35    3    4 o   82.686   10.622   84.011   19.669  107.522   30.662   67.571   25.640   90.727   15.285   71.046   16.114 19.68110 22.21053 
1 1 1  -35    3    5 o   45.007   13.110   26.058   14.347   64.846   25.561   8.2164   17.336   69.233   16.365   34.241   13.975 34.99149 21.52027 
1 1 1  -35    3    6 o   91.710   10.516  103.521   21.710  141.824   33.425   75.573   28.552  104.690   14.301   74.089   17.150 30.60111 22.33011 
1 1 1  -35    3    7 o   25.573   10.869   1.5951   11.123 -37.6917   21.781   15.455   12.937   23.825   11.686   36.165   12.655 -12.33984 17.22543 
1 1 1  -35    3    8 o   29.135   12.279   3.6938   14.000  -7.9232   22.991   10.541   17.650   31.389   14.338   35.135   14.189 -3.746256 20.17132 
1 1 1  -35    3    9 o   46.333   16.424   28.771   21.843   0.0000   0.0000   28.771   21.843  ?   ?    46.333   16.424 0.000000 16.42426 
1 1 1  -35    3   10 o   55.514   18.679   46.023   28.108   46.023   28.108   0.0000   0.0000   55.514   18.679  ?   ?  0.000000 18.67902 
1 1 1  -35    4    1 o   64.626   13.576   53.168   19.473   0.0000   0.0000   53.168   19.473  ?   ?    64.626   13.576 0.000000 13.57626 
1 1 1  -35    4    2 o   44.663   12.873   25.264   13.901   53.913   24.868   12.245   16.764   63.443   16.826   36.380   14.095 27.06277 21.94942 
1 1 1  -35    4    3 o   30.517   12.174   6.9438   12.829   3.5020   22.474   8.6075   15.625   35.680   15.314   33.503   13.412 2.177113 20.35688 
1 1 1  -35    4    4 o   42.316   13.639   22.416   15.044   29.595   27.086   19.213   18.091   49.166   18.168   40.946   14.894 8.220104 23.49232 
1 1 1  -35    4    5 o   32.754   12.004   11.366   11.785   11.022   22.395   11.498   13.859   38.545   15.825   34.026   12.908 4.519562 20.42161 
1 1 1  -35    4    6 o   69.586   11.721   61.086   18.033   75.603   29.127   52.062   22.964   73.836   17.480   61.850   16.057 11.98678 23.73548 
1 1 1  -35    4    7 o   29.535   12.094   5.5893   13.036   13.620   22.858   1.7183   15.870   39.434   16.065   29.776   12.826 9.657303 20.55687 
1 1 1  -35    4    8 o   37.148   13.699   15.828   15.388   0.0000   0.0000   15.828   15.388  ?   ?    37.148   13.699 0.000000 13.69940 
1 1 1  -35    4    9 o   37.833   14.693   15.311   18.249   0.0000   0.0000   15.311   18.249  ?   ?    37.833   14.693 0.000000 14.69287 
1 1 1  -35    4   10 o   38.686   14.087   18.050   16.191   1.0559   27.811   26.764   19.914   36.746   16.362   44.929   15.703 -8.182865 22.67782 
1 1 1  -35    5    1 o   94.162   9.6695  106.675   20.576   81.581   31.853  124.646   26.955   77.732   18.198  100.687   11.908 -22.95471 21.74814 
1 1 1  -35    5    2 o   77.318   11.235   73.694   19.331  114.897   29.240   41.704   25.765   95.339   13.778   55.948   17.831 39.39075 22.53344 
1 1 1  -35    5    3 o   49.050   12.713   30.802   14.411  -8.8279   24.115   52.818   17.974   32.612   14.814   64.545   12.600 -31.93280 19.44755 
1 1 1  -35    5    4 o   75.689   11.100   70.888   18.688  107.497   29.700   46.894   24.045   91.238   14.699   58.856   16.921 32.38188 22.41382 
1 1 1  -35    5    5 o   90.060   16.318  108.125   32.450  108.125   32.450   0.0000   0.0000   90.060   16.318  ?   ?  0.000000 16.31831 
1 1 1  -35    5    6 o   38.717   13.380   18.086   14.438   9.5129   26.589   21.671   17.193   39.802   16.856   41.938   14.595 -2.136234 22.29626 
1 1 1  -35    5    7 o   54.843   15.604   41.161   20.552   0.0000   0.0000   41.161   20.552  ?   ?    54.843   15.604 0.000000 15.60449 
1 1 1  -35    5    8 o   52.177   13.235   36.130   15.852   36.357   26.317   36.000   19.860   51.185   18.039   51.217   15.551 -0.3212357E-01 23.81665 
1 1 1  -35    5    9 o   43.174   13.189   24.473   14.256   37.315   25.900   18.891   17.076   51.531   17.914   39.625   14.461 11.90550 23.02256 
1 1 1  -35    6    1 o  120.497   9.2605  173.545   25.385  200.193   37.789  151.633   34.267  126.907   13.181  109.817   13.924 17.08984 19.17343 
1 1 1  -35    6    2 o  103.042   9.8280  128.100   22.935  144.941   34.169  114.292   30.939  106.847   14.309   94.426   14.777 12.42094 20.56992 
1 1 1  -35    6    3 o   66.628   12.310   55.929   18.109   83.591   27.444   34.595   24.101   79.925   15.538   51.603   17.296 28.32255 23.25045 
1 1 1  -35    6    5 o   32.579   12.674   9.5626   13.596   6.5400   22.522   11.296   17.054   36.668   15.520   35.703   14.103 0.9645615 20.97070 
1 1 1  -35    6    6 o   26.695   11.754  -1.6530   13.966   0.0000   0.0000  -1.6530   13.966  ?   ?    26.695   11.754 0.000000 11.75434 
1 1 1  -35    6    7 o   41.885   13.287   22.552   14.321   11.852   24.723   27.955   17.569   39.522   16.463   46.040   14.729 -6.518520 22.09074 
1 1 1  -35    6    8 o   77.662   11.080   75.860   19.168   80.445   30.842   72.975   24.467   74.766   18.174   73.557   15.018 1.208633 23.57613 
1 1 1  -35    6    9 o   49.869   13.950   33.316   16.569   32.450   26.495   33.873   21.234   49.230   18.006   49.759   16.217 -0.5292091 24.23229 
1 1 1  -35    7    1 o  106.354   9.6576  135.938   23.290  119.809   35.091  148.636   31.136   95.677   16.600  109.518   12.633 -13.84064 20.86048 
1 1 1  -35    7    2 o   59.761   12.632   45.296   16.763   60.957   25.538   33.439   22.220   67.588   16.604   50.889   16.589 16.69921 23.47128 
1 1 1  -35    7    4 o   28.474   12.102   2.0382   13.789  -9.1994   21.310   10.131   18.085   30.333   13.835   35.787   14.394 -5.454100 19.96493 
1 1 1  -35    7    5 o   55.226   16.469   41.472   22.419   0.0000   0.0000   41.472   22.419  ?   ?    55.226   16.469 0.000000 16.46875 
1 1 1  -35    7    6 o   26.165   11.622  -2.7890   13.944 -18.3497   24.246   4.9014   17.045   29.750   13.973   32.220   13.562 -2.470095 19.47260 
1 1 1  -35    7    7 f   46.117   14.397   28.067   16.877   13.943   27.275   36.830   21.484   41.481   17.287   51.862   16.251 -10.38128 23.72618 
1 1 1  -35    7    8 o   38.046   16.431   6.1629   26.182   6.1629   26.182   0.0000   0.0000   38.046   16.431  ?   ?  0.000000 16.43133 
1 1 1  -35    8    1 o   85.624   10.277   88.993   19.770   90.378   30.232   87.958   26.132   82.923   16.484   83.110   14.227 -0.1866531 21.77448 
1 1 1  -35    8    3 o   40.355   13.747   19.585   15.226   46.411   23.439  -0.0000   20.028   58.759   16.646   32.631   14.229 26.12878 21.89898 
1 1 1  -35    8    4 o   82.788   14.740   89.355   26.950   0.0000   0.0000   89.355   26.950  ?   ?    82.788   14.740 0.000000 14.74033 
1 1 1  -35    8    5 o   69.870   11.947   61.766   18.449   78.076   28.213   49.583   24.384   75.645   16.715   59.923   16.979 15.72181 23.82637 
1 1 1  -35    8    6 o   73.220   11.766   67.789   19.080   83.135   29.391   56.611   25.084   77.629   16.989   63.816   16.887 13.81261 23.95354 
1 1 1  -35    8    7 o   40.736   16.307   16.078   23.097   16.078   23.097   0.0000   0.0000   40.736   16.307  ?   ?  0.000000 16.30695 
1 1 1  -35    9    2 o   41.621   13.570   21.328   14.867   12.669   23.179   27.380   19.379   40.007   16.222   46.659   15.507 -6.652134 22.44138 
1 1 1  -35    9    3 o   53.724   16.059   38.413   21.297   0.0000   0.0000   38.413   21.297  ?   ?    53.724   16.059 0.000000 16.05862 
1 1 1  -35    9    4 o   58.427   12.972   44.077   16.922   57.317   26.150   34.537   22.196   64.437   17.328   50.987   16.578 13.44934 23.98111 
1 1 1  -35    9    5 o  106.218   9.7909  137.388   23.573  168.526   35.796  113.546   31.323  114.485   13.925   92.766   15.259 21.71902 20.65820 
1 1 1  -35    9    6 o   29.540   11.933   6.1643   12.489   3.9531   22.134   7.1971   15.128   35.196   15.153   32.076   13.069 3.119823 20.01030 
1 1 1  -35    9    7 o   44.547   13.120   25.739   14.300   14.204   24.259   31.881   17.703   40.507   16.532   49.012   14.639 -8.505718 22.08166 
1 1 1  -35   10    1 o   82.349   10.402   82.604   19.200   97.734   29.417   71.375   25.343   86.936   15.320   73.951   15.448 12.98466 21.75638 
1 1 1  -35   10    2 o   49.341   13.432   31.391   15.597   41.219   24.300   24.505   20.341   55.456   17.269   44.951   15.857 10.50476 23.44503 
1 1 1  -35   10    3 o   46.406   13.990   27.800   16.113   26.173   27.261   28.673   19.976   47.468   18.080   47.277   15.745 0.1916389 23.97482 
1 1 1  -35   10    4 o   92.145   10.488  104.274   21.761  123.820   34.494   91.351   28.047   96.443   16.174   83.222   15.263 13.22145 22.23855 
1 1 1  -35   10    5 o   57.788   12.451   42.936   16.008   4.8634   28.230   60.982   19.435   39.071   16.967   68.988   12.759 -29.91747 21.22891 
1 1 1  -35   10    6 o   58.982   12.858   44.993   16.894   29.997   26.702   55.002   21.816   48.807   18.038   64.146   15.090 -15.33834 23.51730 
1 1 1  -35   11    1 o   62.322   12.275   49.038   16.913   29.018   26.336   63.090   22.064   48.987   17.946   69.901   14.253 -20.91433 22.91761 
1 1 1  -35   11    2 o   27.362   11.769   0.6447   13.326   8.3475   21.101  -4.4649   17.186   36.753   15.251   28.607   12.791 8.146032 19.90551 
1 1 1  -35   11    3 o   81.591   10.783   82.119   19.675   75.789   30.056   86.866   26.027   74.017   17.909   81.826   14.400 -7.809738 22.98065 
1 1 1  -35   11    4 o   56.278   13.203   41.119   16.739   11.598   25.683   62.918   22.070   40.359   16.794   69.298   14.364 -28.93912 22.09893 
1 1 1  -35   11    5 o   97.433   9.9090  115.664   21.825  124.281   35.688  110.516   27.585   96.106   16.810   93.103   13.302 3.003578 21.43661 
1 1 1  -35   12    1 o   60.982   12.416   47.199   16.766   18.348   25.923   67.946   21.983   43.655   17.342   72.813   13.672 -29.15711 22.08292 
1 1 1  -35   12    2 o   92.385   10.032  103.897   20.907   82.646   31.919  119.863   27.668   77.263   18.304   97.708   12.649 -20.44470 22.24927 
1 1 1  -35   12    3 o   64.480   11.962   52.542   17.031   63.396   26.456   44.861   22.256   68.132   16.996   57.659   16.181 10.47326 23.46669 
1 1 1  -35   12    4 o   34.297   12.648   12.494   13.117   25.517   22.953   6.1775   15.985   45.927   16.765   32.299   13.327 13.62771 21.41667 
1 1 1  -35   13    1 o  124.955   9.2403  187.525   26.282  164.074   39.668  205.874   35.088  112.059   15.886  128.990   12.004 -16.93126 19.91155 
1 1 1  -35   13    2 o   67.670   11.603   57.348   17.352   51.380   26.526   61.811   22.941   61.077   17.836   68.513   15.021 -7.435928 23.31869 
1 1 1  -35   13    3 o   59.119   12.375   44.532   16.232   51.634   25.637   39.780   20.970   61.376   17.417   54.604   15.834 6.772274 23.53812 
1 1 1  -35   14    1 o   34.458   13.006   11.869   14.029   5.6704   21.631   16.370   18.430   35.955   15.214   39.434   14.902 -3.479568 21.29588 
1 1 1  -35   14    2 o   66.372   11.693   55.197   17.142   59.795   27.008   52.096   22.182   66.093   17.537   62.618   15.529 3.474422 23.42470 
1 1 1  -35   15    1 f   72.625   11.975   65.999   19.242   51.819   27.718   79.191   26.734   61.388   18.313   77.646   15.562 -16.25835 24.03195 
1 1 1  -34  -33    1 o   28.568   14.317   17.764   40.175   0.0000   0.0000   17.764   40.175  ?   ?    28.568   14.317 0.000000 14.31685 
1 1 1  -34  -32    1 o   26.594   13.248  -6.1192   32.162   0.0000   0.0000  -6.1192   32.162  ?   ?    26.594   13.248 0.000000 13.24754 
1 1 1  -34  -32    2 o   30.659   15.273   31.188   42.779   0.0000   0.0000   31.188   42.779  ?   ?    30.659   15.273 0.000000 15.27329 
1 1 1  -34  -31    1 o   32.156   15.847   24.908   41.621   0.0000   0.0000   24.908   41.621  ?   ?    32.156   15.847 0.000000 15.84694 
1 1 1  -34  -31    2 f   33.220   16.299   40.621   42.466   0.0000   0.0000   40.621   42.466  ?   ?    33.220   16.299 0.000000 16.29867 
1 1 1  -34  -31    3 o   25.623   12.840 -16.5727   32.266   0.0000   0.0000 -16.5727   32.266  ?   ?    25.623   12.840 0.000000 12.83954 
1 1 1  -34  -30    1 o   43.594   19.917   85.756   44.401   0.0000   0.0000   85.756   44.401  ?   ?    43.594   19.917 0.000000 19.91727 
1 1 1  -34  -30    2 o   30.669   15.189   5.9580   39.956   0.0000   0.0000   5.9580   39.956  ?   ?    30.669   15.189 0.000000 15.18937 
1 1 1  -34  -30    3 o   27.436   13.584  -7.0896   31.858   0.0000   0.0000  -7.0896   31.858  ?   ?    27.436   13.584 0.000000 13.58368 
1 1 1  -34  -30    4 o   30.793   15.003   18.607   34.170   0.0000   0.0000   18.607   34.170  ?   ?    30.793   15.003 0.000000 15.00251 
1 1 1  -34  -29    1 o   47.662   17.147   51.096   23.895   39.912   29.089   74.299   41.898   40.156   17.331   45.333   20.140 -5.177025 26.57043 
1 1 1  -34  -29    2 o   29.436   11.922   12.653   12.504   0.0000   0.0000   12.653   12.504  ?   ?    29.436   11.922 0.000000 11.92237 
1 1 1  -34  -29    3 o   29.934   14.622   1.9821   33.070   0.0000   0.0000   1.9821   33.070  ?   ?    29.934   14.622 0.000000 14.62222 
1 1 1  -34  -29    5 o   27.601   13.647  -6.1998   31.771   0.0000   0.0000  -6.1998   31.771  ?   ?    27.601   13.647 0.000000 13.64740 
1 1 1  -34  -28    1 o   46.522   16.464   43.222   21.941   46.137   27.573   38.190   36.228   44.951   17.876   40.262   18.237 4.688179 25.53653 
1 1 1  -34  -28    2 o   29.446   13.465   5.9211   20.350   9.5487   23.846  -3.8033   39.042   31.462   14.457   32.022   15.694 -0.5598869 21.33784 
1 1 1  -34  -28    4 o   33.506   16.003   19.834   34.458   0.0000   0.0000   19.834   34.458  ?   ?    33.506   16.003 0.000000 16.00268 
1 1 1  -34  -28    5 f   60.304   23.050  146.785   44.405   0.0000   0.0000  146.785   44.405  ?   ?    60.304   23.050 0.000000 23.04969 
1 1 1  -34  -28    6 o   28.031   13.880  -8.2761   33.300   0.0000   0.0000  -8.2761   33.300  ?   ?    28.031   13.880 0.000000 13.88000 
1 1 1  -34  -27    1 o   26.075   12.340  -8.3300   19.575 -10.9620   22.784  -0.9104   38.254   27.180   12.990   34.240   16.486 -7.060066 20.98865 
1 1 1  -34  -27    2 o   38.537   17.514   27.915   33.755   0.0000   0.0000   27.915   33.755  ?   ?    38.537   17.514 0.000000 17.51362 
1 1 1  -34  -27    3 o   30.627   13.914   7.7960   21.283 -11.3139   25.367   53.230   39.114   27.474   13.277   43.091   19.281 -15.61719 23.40994 
1 1 1  -34  -27    4 o   31.662   15.555  -3.8852   39.092   0.0000   0.0000  -3.8852   39.092  ?   ?    31.662   15.555 0.000000 15.55519 
1 1 1  -34  -27    5 o   27.813   13.971 -34.7503   39.361   0.0000   0.0000 -34.7503   39.361  ?   ?    27.813   13.971 0.000000 13.97086 
1 1 1  -34  -27    6 o   35.184   17.061   32.466   42.815   0.0000   0.0000   32.466   42.815  ?   ?    35.184   17.061 0.000000 17.06138 
1 1 1  -34  -27    7 o   34.811   16.943   35.276   43.264   0.0000   0.0000   35.276   43.264  ?   ?    34.811   16.943 0.000000 16.94255 
1 1 1  -34  -26    1 o   25.364   12.109 -13.3684   19.681   0.0000   0.0000 -13.3684   19.681  ?   ?    25.364   12.109 0.000000 12.10855 
1 1 1  -34  -26    2 o   49.426   16.747   45.180   22.594   43.987   28.102   47.361   37.997   46.325   18.163   45.172   19.650 1.153194 26.75833 
1 1 1  -34  -26    3 o   35.566   16.517   13.964   32.348   0.0000   0.0000   13.964   32.348  ?   ?    35.566   16.517 0.000000 16.51675 
1 1 1  -34  -26    4 o   18.112   9.1464 -46.0766   18.139 -55.0876   20.855 -18.0825   36.758   18.922   9.5843   30.416   14.971 -11.49431 17.77591 
1 1 1  -34  -26    5 o   38.537   15.993   29.978   23.203   4.4560   27.873   87.591   41.878   31.143   14.735   50.363   21.232 -19.21960 25.84418 
1 1 1  -34  -26    6 o   40.692   18.923   55.754   42.681   0.0000   0.0000   55.754   42.681  ?   ?    40.692   18.923 0.000000 18.92267 
1 1 1  -34  -26    7 o   33.902   16.479   19.361   40.579   0.0000   0.0000   19.361   40.579  ?   ?    33.902   16.479 0.000000 16.47909 
1 1 1  -34  -26    8 o   32.496   16.056   12.508   43.680   0.0000   0.0000   12.508   43.680  ?   ?    32.496   16.056 0.000000 16.05565 
1 1 1  -34  -25    1 o   29.834   13.139   4.1247   17.461 -13.2284   24.582   21.796   24.806   28.702   13.654   39.359   16.451 -10.65702 21.37904 
1 1 1  -34  -25    2 o   67.290   18.422   82.015   29.243   0.0000   0.0000   82.015   29.243  ?   ?    67.290   18.422 0.000000 18.42168 
1 1 1  -34  -25    3 o   35.676   14.824   17.642   19.972   0.8497   25.779   42.855   31.588   31.720   14.735   45.435   18.739 -13.71462 23.83861 
1 1 1  -34  -25    4 o   28.427   12.832   2.8008   17.757   4.3217   20.024  -2.7975   38.417   29.972   13.569   33.934   16.384 -3.961668 21.27299 
1 1 1  -34  -25    5 o   30.553   13.627   8.0752   19.374   2.6405   24.484   17.177   31.685   30.625   14.272   35.728   16.506 -5.102282 21.82046 
1 1 1  -34  -25    6 o   21.634   10.627 -22.0864   18.229 -36.8214   22.668   4.8834   30.668   22.024   10.995   32.119   15.272 -10.09484 18.81790 
1 1 1  -34  -25    7 o   29.794   14.492  -5.9995   31.531   0.0000   0.0000  -5.9995   31.531  ?   ?    29.794   14.492 0.000000 14.49231 
1 1 1  -34  -25    8 o   38.269   18.205   45.059   43.680   0.0000   0.0000   45.059   43.680  ?   ?    38.269   18.205 0.000000 18.20471 
1 1 1  -34  -25    9 o   35.466   17.143   33.577   42.343   0.0000   0.0000   33.577   42.343  ?   ?    35.466   17.143 0.000000 17.14251 
1 1 1  -34  -24    1 o   51.636   15.589   41.728   19.996   34.482   27.819   49.473   28.762   45.766   18.033   52.602   18.825 -6.835365 26.06857 
1 1 1  -34  -24    2 o   64.498   14.860   63.348   21.519   77.315   30.163   48.870   30.709   65.601   18.980   50.798   19.227 14.80292 27.01663 
1 1 1  -34  -24    3 o   46.885   15.053   35.349   18.337   15.174   23.886   64.298   28.613   36.305   15.687   58.376   18.809 -22.07108 24.49208 
1 1 1  -34  -24    4 o   70.384   14.280   76.467   22.253   75.346   30.783   77.695   32.206   61.017   19.495   60.992   19.978 0.2471924E-01 27.91346 
1 1 1  -34  -24    5 o   37.238   17.267   16.845   35.154   0.0000   0.0000   16.845   35.154  ?   ?    37.238   17.267 0.000000 17.26743 
1 1 1  -34  -24    6 o   66.436   16.711   80.023   25.424   97.674   31.332   45.998   43.501   68.898   19.149   42.233   19.450 26.66529 27.29466 
1 1 1  -34  -24    7 o   35.217   16.961   12.760   40.553   0.0000   0.0000   12.760   40.553  ?   ?    35.217   16.961 0.000000 16.96078 
1 1 1  -34  -24    8 f   45.828   20.548   76.433   44.677   0.0000   0.0000   76.433   44.677  ?   ?    45.828   20.548 0.000000 20.54800 
1 1 1  -34  -24    9 o   28.978   14.208 -11.3390   32.114   0.0000   0.0000 -11.3390   32.114  ?   ?    28.978   14.208 0.000000 14.20840 
1 1 1  -34  -23    2 o   65.775   14.607   63.807   21.452   84.280   29.826   41.864   30.878   71.348   18.184   48.977   19.086 22.37053 26.36214 
1 1 1  -34  -23    3 o   54.866   14.797   46.112   19.035   66.152   28.386   29.740   25.658   61.111   18.600   43.308   17.237 17.80291 25.35880 
1 1 1  -34  -23    4 o   38.097   14.817   21.038   18.581   5.9486   26.025   36.728   26.538   34.068   15.441   45.527   17.708 -11.45954 23.49456 
1 1 1  -34  -23    5 o   28.388   12.777   1.5906   17.455   14.685   24.105 -12.8460   25.310   35.642   15.575   28.617   13.681 7.025034 20.73008 
1 1 1  -34  -23    6 o   34.899   14.380   17.035   18.580   43.101   25.748 -11.2818   26.837   46.686   17.620   29.189   13.990 17.49737 22.49814 
1 1 1  -34  -23    7 o   59.665   19.750   79.872   31.443   79.872   31.443   0.0000   0.0000   59.665   19.750  ?   ?  0.000000 19.74950 
1 1 1  -34  -23    8 o   35.168   16.870   11.855   39.213   0.0000   0.0000   11.855   39.213  ?   ?    35.168   16.870 0.000000 16.86996 
1 1 1  -34  -23    9 o   36.330   17.354   22.287   40.544   0.0000   0.0000   22.287   40.544  ?   ?    36.330   17.354 0.000000 17.35351 
1 1 1  -34  -23   10 o   36.836   17.120   30.136   34.861   0.0000   0.0000   30.136   34.861  ?   ?    36.836   17.120 0.000000 17.12005 
1 1 1  -34  -22    1 o   53.570   18.767   46.682   28.454   46.682   28.454   0.0000   0.0000   53.570   18.767  ?   ?  0.000000 18.76670 
1 1 1  -34  -22    2 o   63.564   19.390   69.061   30.825   69.061   30.825   0.0000   0.0000   63.564   19.390  ?   ?  0.000000 19.38961 
1 1 1  -34  -22    3 o   38.377   14.201   20.127   16.559   4.1650   25.539   31.705   21.751   34.468   15.489   45.283   16.350 -10.81521 22.52178 
1 1 1  -34  -22    4 o   36.414   14.559   16.798   18.387   15.209   25.796   18.440   26.214   37.682   16.292   38.945   16.623 -1.262642 23.27577 
1 1 1  -34  -22    5 o   57.263   15.421   52.265   20.693   53.208   29.032   51.292   29.501   52.758   18.910   51.633   18.981 1.124928 26.79308 
1 1 1  -34  -22    6 o   37.290   16.377   17.528   26.951   0.0000   0.0000   17.528   26.951  ?   ?    37.290   16.377 0.000000 16.37722 
1 1 1  -34  -22    7 o   37.779   14.833   22.575   18.763   0.0000   26.198   46.353   26.887   31.448   14.691   47.892   18.020 -16.44430 23.24978 
1 1 1  -34  -22    8 o   30.222   13.356   7.4921   18.189   12.723   25.348   1.9400   26.114   34.058   15.356   31.357   14.655 2.700888 21.22687 
1 1 1  -34  -22   10 o   37.715   17.831   28.610   40.670   0.0000   0.0000   28.610   40.670  ?   ?    37.715   17.831 0.000000 17.83089 
1 1 1  -34  -22   11 o   33.651   16.366   10.490   40.178   0.0000   0.0000   10.490   40.178  ?   ?    33.651   16.366 0.000000 16.36629 
1 1 1  -34  -21    1 o   41.567   17.260   18.705   27.051   18.705   27.051   0.0000   0.0000   41.567   17.260  ?   ?  0.000000 17.26042 
1 1 1  -34  -21    2 o  106.344   16.481  165.077   38.879  165.077   38.879   0.0000   0.0000  106.344   16.481  ?   ?  0.000000 16.48058 
1 1 1  -34  -21    3 o   43.464   15.420   27.306   19.257   15.762   27.276   38.778   27.190   39.486   16.908   49.204   18.199 -9.717796 24.84093 
1 1 1  -34  -21    4 o   41.104   15.511   24.040   19.953   30.285   29.866   19.005   26.815   44.708   18.306   39.991   16.931 4.717747 24.93559 
1 1 1  -34  -21    5 o   37.434   14.654   18.717   18.270   9.3943   25.702   28.239   25.976   35.719   15.827   42.853   17.246 -7.133968 23.40713 
1 1 1  -34  -21    6 o   46.061   15.574   34.420   19.541   14.760   27.255   55.215   28.031   37.216   16.402   54.330   18.648 -17.11364 24.83520 
1 1 1  -34  -21    7 o   28.584   12.822   1.9720   17.419   10.609   24.754  -6.5004   24.517   34.580   15.414   29.743   13.995 4.836983 20.81978 
1 1 1  -34  -21    8 o   40.480   16.988   28.865   26.618   28.865   26.618   0.0000   0.0000   40.480   16.988  ?   ?  0.000000 16.98818 
1 1 1  -34  -21    9 f   54.379   15.873   52.381   21.013   37.807   29.002   68.486   30.488   42.710   17.815   55.370   19.424 -12.66000 26.35584 
1 1 1  -34  -21   10 f   29.013   13.821  -6.0280   25.356   0.0000   0.0000  -6.0280   25.356  ?   ?    29.013   13.821 0.000000 13.82071 
1 1 1  -34  -21   11 o   42.280   18.614   46.440   35.013   0.0000   0.0000   46.440   35.013  ?   ?    42.280   18.614 0.000000 18.61425 
1 1 1  -34  -21   12 o   29.406   14.625 -20.1478   38.554   0.0000   0.0000 -20.1478   38.554  ?   ?    29.406   14.625 0.000000 14.62468 
1 1 1  -34  -20    1 f  127.547   10.184  203.102   29.530  191.401   41.946  214.598   41.580  117.147   16.040  125.838   14.690 -8.690376 21.75016 
1 1 1  -34  -20    2 o   83.619   18.258  105.823   34.016  105.823   34.016   0.0000   0.0000   83.619   18.258  ?   ?  0.000000 18.25836 
1 1 1  -34  -20    3 o   90.480   17.585  123.339   35.160  123.339   35.160   0.0000   0.0000   90.480   17.585  ?   ?  0.000000 17.58474 
1 1 1  -34  -20    4 o   29.883   12.909   3.9278   16.166   14.254   25.100  -3.3915   21.133   38.318   16.308   30.318   13.809 8.000210 21.36920 
1 1 1  -34  -20    5 o   45.314   15.429   30.964   19.181   20.425   26.996   41.709   27.258   40.598   17.077   49.927   18.263 -9.329136 25.00345 
1 1 1  -34  -20    6 o   28.747   12.814   1.1515   17.103  -9.5120   23.830   12.480   24.562   29.492   13.852   36.355   15.807 -6.863100 21.01753 
1 1 1  -34  -20    7 o   40.953   17.103   25.517   26.783   25.517   26.783   0.0000   0.0000   40.953   17.103  ?   ?  0.000000 17.10333 
1 1 1  -34  -20    8 o   34.385   14.327   14.599   18.730   11.659   25.967   17.787   27.041   35.208   15.735   37.390   16.413 -2.181801 22.73701 
1 1 1  -34  -20    9 o   25.715   12.483 -20.1899   23.083   0.0000   0.0000 -20.1899   23.083  ?   ?    25.715   12.483 0.000000 12.48334 
1 1 1  -34  -20   10 o   31.350   14.584   1.9753   25.392   0.0000   0.0000   1.9753   25.392  ?   ?    31.350   14.584 0.000000 14.58425 
1 1 1  -34  -20   11 o   59.594   20.458   85.268   33.736   0.0000   0.0000   85.268   33.736  ?   ?    59.594   20.458 0.000000 20.45785 
1 1 1  -34  -20   12 o   43.811   18.165   46.960   29.899   0.0000   0.0000   46.960   29.899  ?   ?    43.811   18.165 0.000000 18.16522 
1 1 1  -34  -19    1 f   78.394   12.723   80.050   22.082   72.130   30.320   88.997   32.224   69.602   18.633   77.915   18.347 -8.313667 26.14960 
1 1 1  -34  -19    2 o   59.333   19.175   54.622   29.723   54.622   29.723   0.0000   0.0000   59.333   19.175  ?   ?  0.000000 19.17540 
1 1 1  -34  -19    3 o   89.110   17.974  118.538   35.449  118.538   35.449   0.0000   0.0000   89.110   17.974  ?   ?  0.000000 17.97405 
1 1 1  -34  -19    4 o  127.098   15.463  229.275   44.128  229.275   44.128   0.0000   0.0000  127.098   15.463  ?   ?  0.000000 15.46297 
1 1 1  -34  -19    5 o   45.484   14.612   29.977   17.277   28.861   27.098   30.742   22.426   44.704   17.739   45.455   16.575 -0.7506943 24.27795 
1 1 1  -34  -19    6 o   75.942   18.964   96.585   32.913   96.585   32.913   0.0000   0.0000   75.942   18.964  ?   ?  0.000000 18.96384 
1 1 1  -34  -19    7 o   38.546   14.818   20.801   18.423   22.804   26.292   18.868   25.824   40.554   16.942   38.969   16.562 1.585148 23.69216 
1 1 1  -34  -19    8 o   84.284   12.957  101.780   24.235   75.934   34.065  128.269   34.486   60.924   20.564   87.468   17.805 -26.54333 27.20059 
1 1 1  -34  -19    9 o   55.751   15.668   51.506   20.852   54.693   29.171   48.177   29.817   52.175   18.922   48.888   18.836 3.287609 26.69902 
1 1 1  -34  -19   10 f   45.023   15.028   34.028   18.197   44.735   28.019   26.218   23.931   47.037   18.223   39.651   16.328 7.385593 24.46758 
1 1 1  -34  -19   11 o   48.669   18.822   51.916   29.854   0.0000   0.0000   51.916   29.854  ?   ?    48.669   18.822 0.000000 18.82238 
1 1 1  -34  -19   12 o   35.779   16.424   17.456   30.668   0.0000   0.0000   17.456   30.668  ?   ?    35.779   16.424 0.000000 16.42374 
1 1 1  -34  -19   13 o   40.820   18.053   42.257   33.291   0.0000   0.0000   42.257   33.291  ?   ?    40.820   18.053 0.000000 18.05317 
1 1 1  -34  -18    1 o   40.178   14.212   19.852   16.347   31.784   24.327   10.028   22.073   48.702   17.326   37.319   15.552 11.38301 23.28203 
1 1 1  -34  -18    2 o   21.295   10.047 -12.0680   12.792 -29.1483   17.134   9.4423   19.228   21.290   10.426   35.259   14.589 -13.96816 17.93143 
1 1 1  -34  -18    3 o   48.159   18.347   32.154   28.076   32.154   28.076   0.0000   0.0000   48.159   18.347  ?   ?  0.000000 18.34732 
1 1 1  -34  -18    4 o   39.301   16.676   13.426   26.109   13.426   26.109   0.0000   0.0000   39.301   16.676  ?   ?  0.000000 16.67582 
1 1 1  -34  -18    6 o  106.317   10.971  147.255   26.356  153.223   37.346  141.333   37.200  101.187   16.680   95.939   17.561 5.247467 24.22051 
1 1 1  -34  -18    7 o   65.703   13.595   61.585   19.802   53.396   29.799   68.061   26.499   54.757   19.203   64.761   17.456 -10.00324 25.95139 
1 1 1  -34  -18    8 f   47.119   17.163   37.198   24.035   0.0000   0.0000   37.198   24.035  ?   ?    47.119   17.163 0.000000 17.16262 
1 1 1  -34  -18    9 o   36.248   14.154   18.077   17.009   50.882   26.584  -4.6604   22.132   52.546   18.156   29.362   13.645 23.18425 22.71125 
1 1 1  -34  -18   10 o   51.797   15.813   45.199   20.496   67.753   29.100   22.995   28.874   58.963   18.966   39.353   17.124 19.60984 25.55258 
1 1 1  -34  -18   11 o   47.190   16.238   39.467   21.258   15.201   28.288   70.954   32.223   36.381   16.328   57.284   19.978 -20.90344 25.80149 
1 1 1  -34  -18   12 o   33.580   15.245   10.103   25.500   0.0000   0.0000   10.103   25.500  ?   ?    33.580   15.245 0.000000 15.24540 
1 1 1  -34  -18   13 o   33.656   15.730   10.398   30.098   0.0000   0.0000   10.398   30.098  ?   ?    33.656   15.730 0.000000 15.73032 
1 1 1  -34  -18   14 o   32.450   15.343   8.5657   30.127   0.0000   0.0000   8.5657   30.127  ?   ?    32.450   15.343 0.000000 15.34321 
1 1 1  -34  -17    1 o   22.994   10.943 -17.2615   15.815 -15.8657   20.985 -19.0968   24.062   27.890   13.067   29.405   13.845 -1.514854 19.03787 
1 1 1  -34  -17    2 o  176.342   9.4953  378.929   38.244  383.238   53.794  374.526   54.380  171.875   13.768  169.380   14.133 2.494904 19.73091 
1 1 1  -34  -17    3 o   45.417   14.379   27.783   16.778   28.683   24.744   27.017   22.828   46.557   17.334   45.396   16.695 1.161598 24.06680 
1 1 1  -34  -17    4 o   88.927   17.926  116.108   35.281  116.108   35.281   0.0000   0.0000   88.927   17.926  ?   ?  0.000000 17.92637 
1 1 1  -34  -17    5 o   42.377   17.215   21.274   26.157   21.274   26.157   0.0000   0.0000   42.377   17.215  ?   ?  0.000000 17.21455 
1 1 1  -34  -17    6 o  123.252   15.727  217.658   43.425   0.0000   0.0000  217.658   43.425  ?   ?   123.252   15.727 0.000000 15.72685 
1 1 1  -34  -17    7 o   68.245   19.477   79.298   31.971   0.0000   0.0000   79.298   31.971  ?   ?    68.245   19.477 0.000000 19.47706 
1 1 1  -34  -17    8 o   51.791   15.425   41.374   19.677   48.061   28.019   34.866   27.640   52.500   18.603   46.252   18.048 6.248432 25.91916 
1 1 1  -34  -17    9 o   59.402   15.157   54.618   20.704   23.581   29.133   86.289   29.430   40.960   17.505   71.444   17.984 -30.48357 25.09686 
1 1 1  -34  -17   10 o   55.873   16.084   51.594   21.712   37.958   29.417   67.912   32.180   45.557   18.346   58.015   19.978 -12.45799 27.12355 
1 1 1  -34  -17   11 o   60.242   14.925   57.460   20.506   22.723   29.669   89.229   28.373   39.492   17.268   72.121   17.369 -32.62938 24.49235 
1 1 1  -34  -17   12 o   36.373   14.905   19.264   19.817   13.585   26.137   26.944   30.393   35.358   15.795   40.046   17.495 -4.688595 23.56984 
1 1 1  -34  -17   13 f   31.744   14.550   6.1646   23.946   0.0000   0.0000   6.1646   23.946  ?   ?    31.744   14.550 0.000000 14.54976 
1 1 1  -34  -17   14 o   30.215   14.495  -4.2333   28.967   0.0000   0.0000  -4.2333   28.967  ?   ?    30.215   14.495 0.000000 14.49539 
1 1 1  -34  -17   15 f   30.507   14.606   0.0000   29.089   0.0000   0.0000   0.0000   29.089  ?   ?    30.507   14.606 0.000000 14.60643 
1 1 1  -34  -16    1 o   91.320   10.781  102.938   22.134  109.123   29.321   94.743   33.749   91.618   14.438   82.314   18.353 9.303909 23.35145 
1 1 1  -34  -16    2 o   30.476   13.150   1.6928   16.741  -9.6339   22.607   15.445   24.911   30.832   14.134   41.199   16.776 -10.36681 21.93624 
1 1 1  -34  -16    3 o   47.351   17.522   29.302   25.211   29.302   25.211   0.0000   0.0000   47.351   17.522  ?   ?  0.000000 17.52195 
1 1 1  -34  -16    4 o   33.727   13.766   9.1901   16.823   14.959   22.323   1.6081   25.592   39.188   15.909   35.648   15.794 3.540646 22.41763 
1 1 1  -34  -16    5 o   51.686   18.499   39.848   27.773   39.848   27.773   0.0000   0.0000   51.686   18.499  ?   ?  0.000000 18.49899 
1 1 1  -34  -16    7 o   42.021   15.237   24.504   18.915   10.488   27.058   37.897   26.450   37.909   16.535   49.281   17.996 -11.37173 24.43898 
1 1 1  -34  -16    8 o   45.580   15.565   31.172   19.523   56.054   27.580   6.1815   27.640   57.747   18.453   36.204   16.203 21.54287 24.55697 
1 1 1  -34  -16    9 o   47.059   15.582   34.518   19.573   42.606   27.552   26.277   27.810   49.610   18.325   42.424   17.548 7.185638 25.37198 
1 1 1  -34  -16   10 o   72.084   14.475   77.555   23.089   96.173   31.465   55.836   33.985   74.822   18.460   52.757   20.165 22.06522 27.33830 
1 1 1  -34  -16   11 o   59.172   16.019   57.126   22.257   30.240   29.834   90.869   33.422   42.684   17.954   68.941   19.989 -26.25677 26.86789 
1 1 1  -34  -16   12 o   57.170   15.521   53.524   20.860   40.641   31.191   63.949   28.058   45.565   18.688   57.784   18.626 -12.21914 26.38563 
1 1 1  -34  -16   13 o   53.296   20.393   67.838   34.784   0.0000   0.0000   67.838   34.784  ?   ?    53.296   20.393 0.000000 20.39296 
1 1 1  -34  -16   14 o   49.968   18.860   57.348   29.504   0.0000   0.0000   57.348   29.504  ?   ?    49.968   18.860 0.000000 18.86045 
1 1 1  -34  -16   15 o   42.257   18.349   44.049   33.008   0.0000   0.0000   44.049   33.008  ?   ?    42.257   18.349 0.000000 18.34892 
1 1 1  -34  -15    1 o   61.971   13.200   49.464   18.178   59.940   24.001   35.368   27.839   66.910   15.886   52.097   18.535 14.81343 24.41087 
1 1 1  -34  -15    2 o   74.531   12.807   71.021   21.094   52.485   28.939   92.030   30.810   60.769   18.833   82.148   16.924 -21.37864 25.32000 
1 1 1  -34  -15    3 o   75.988   11.744   73.177   19.799   30.124   29.102  110.277   27.015   48.814   18.659   92.563   13.097 -43.74944 22.79671 
1 1 1  -34  -15    4 o   74.863   12.736   72.835   21.076   38.830   29.138  110.147   30.522   52.331   18.920   90.216   15.304 -37.88516 24.33528 
1 1 1  -34  -15    6 o   46.006   17.843   28.449   26.884   28.449   26.884   0.0000   0.0000   46.006   17.843  ?   ?  0.000000 17.84267 
1 1 1  -34  -15    7 o   56.195   19.021   51.030   29.145   51.030   29.145   0.0000   0.0000   56.195   19.021  ?   ?  0.000000 19.02071 
1 1 1  -34  -15    8 o   24.375   11.285  -7.7149   14.923   6.2297   23.248 -17.4879   19.462   34.712   15.229   25.299   12.068 9.412241 19.43041 
1 1 1  -34  -15    9 o   32.230   13.631   8.1866   17.351   3.6261   24.808   12.554   24.277   34.090   15.296   36.912   15.881 -2.821827 22.04938 
1 1 1  -34  -15   10 o   36.558   14.483   17.060   18.033   19.424   25.583   14.727   25.422   39.314   16.586   37.531   16.200 1.782726 23.18458 
1 1 1  -34  -15   11 o   30.254   13.560   2.0150   19.437   5.6669   25.733  -2.8363   29.659   34.263   15.459   33.551   15.660 0.7119598 22.00432 
1 1 1  -34  -15   12 o   66.432   16.601   72.800   25.210   66.682   35.931   78.732   35.379   55.434   20.838   61.105   20.951 -5.670994 29.54911 
1 1 1  -34  -15   13 o   29.787   13.443   2.7302   19.478 -31.7064   26.685   42.001   28.497   25.932   12.762   46.234   18.240 -20.30173 22.26161 
1 1 1  -34  -15   14 o   57.109   20.903   80.303   35.715   0.0000   0.0000   80.303   35.715  ?   ?    57.109   20.903 0.000000 20.90250 
1 1 1  -34  -15   15 o   33.191   15.525   7.4237   29.417   0.0000   0.0000   7.4237   29.417  ?   ?    33.191   15.525 0.000000 15.52544 
1 1 1  -34  -15   16 o   29.515   14.197  -7.6514   28.210   0.0000   0.0000  -7.6514   28.210  ?   ?    29.515   14.197 0.000000 14.19730 
1 1 1  -34  -14    1 o  130.726   9.9650  206.324   29.638  247.489   45.662  176.355   38.961  139.481   14.491  117.319   14.816 22.16206 20.72493 
1 1 1  -34  -14    2 o   77.611   17.200   82.074   29.797   82.074   29.797   0.0000   0.0000   77.611   17.200  ?   ?  0.000000 17.19995 
1 1 1  -34  -14    3 o   53.409   14.044   37.796   17.420   33.093   25.401   41.972   23.936   50.050   17.714   55.138   17.134 -5.088276 24.64500 
1 1 1  -34  -14    4 o   99.769   16.008  134.883   35.374   0.0000   0.0000  134.883   35.374  ?   ?    99.769   16.008 0.000000 16.00760 
1 1 1  -34  -14    5 o   45.662   14.818   28.022   17.739   47.051   24.137   5.6732   26.158   57.183   17.096   37.436   16.294 19.74719 23.61731 
1 1 1  -34  -14    6 o   95.211   16.264  127.185   34.226  127.185   34.226   0.0000   0.0000   95.211   16.264  ?   ?  0.000000 16.26448 
1 1 1  -34  -14    7 o   61.501   19.351   60.594   30.432   60.594   30.432   0.0000   0.0000   61.501   19.351  ?   ?  0.000000 19.35099 
1 1 1  -34  -14    8 o   49.555   15.467   36.031   19.481   15.249   27.995   55.543   27.126   40.058   17.140   58.996   18.225 -18.93873 25.01863 
1 1 1  -34  -14    9 o   56.164   15.229   46.954   20.097   86.248   28.484   8.0062   28.359   74.932   16.977   37.226   16.552 37.70561 23.71047 
1 1 1  -34  -14   10 f   65.153   13.756   60.825   19.900   67.596   27.125   52.932   29.285   64.081   17.820   54.763   19.048 9.317844 26.08437 
1 1 1  -34  -14   11 o   34.298   15.875  -0.9371   29.504   0.0000   0.0000  -0.9371   29.504  ?   ?    34.298   15.875 0.000000 15.87452 
1 1 1  -34  -14   12 o   50.432   16.489   42.283   21.943   44.458   29.238   39.478   33.203   49.161   18.725   46.537   19.205 2.623028 26.82214 
1 1 1  -34  -14   13 o   34.501   14.345   14.348   18.719   38.616   27.060  -7.9213   25.922   45.874   17.870   30.250   14.282 15.62392 22.87595 
1 1 1  -34  -14   14 o   48.661   16.845   43.781   22.888   33.547   31.003   56.040   33.932   42.038   18.014   49.449   19.775 -7.411366 26.74989 
1 1 1  -34  -14   15 o   50.541   20.284   65.049   35.832   0.0000   0.0000   65.049   35.832  ?   ?    50.541   20.284 0.000000 20.28398 
1 1 1  -34  -14   16 o   32.196   15.183   2.1616   29.148   0.0000   0.0000   2.1616   29.148  ?   ?    32.196   15.183 0.000000 15.18337 
1 1 1  -34  -13    2 o   69.971   12.447   61.839   19.234   59.633   34.529   62.831   23.160   64.598   20.648   69.176   15.035 -4.577957 25.54141 
1 1 1  -34  -13    3 o   41.368   15.790   18.543   20.821   0.0000   0.0000   18.543   20.821  ?   ?    41.368   15.790 0.000000 15.79017 
1 1 1  -34  -13    4 o   55.669   13.561   40.900   17.144   22.985   25.717   55.230   23.001   44.870   17.438   63.548   15.844 -18.67891 23.56053 
1 1 1  -34  -13    5 o   89.717   10.695  100.467   21.565   92.747   31.564  107.224   29.531   80.919   17.524   89.499   14.918 -8.579987 23.01400 
1 1 1  -34  -13    6 o   89.441   11.498  101.860   23.030  115.571   31.708   86.550   33.506   91.736   15.638   75.708   19.262 16.02821 24.81043 
1 1 1  -34  -13    7 o  113.020   15.547  177.013   39.215  177.013   39.215   0.0000   0.0000  113.020   15.547  ?   ?  0.000000 15.54712 
1 1 1  -34  -13    8 o   35.363   15.603   4.4806   24.732   4.4806   24.732   0.0000   0.0000   35.363   15.603  ?   ?  0.000000 15.60349 
1 1 1  -34  -13    9 o   38.391   14.727   18.543   18.172   48.555   26.092  -9.7293   25.325   55.060   17.979   31.169   14.522 23.89067 23.11109 
1 1 1  -34  -13   10 o   27.458   12.214  -0.2771   15.459   0.9277   20.650  -1.8135   23.318   31.270   13.999   31.867   14.511 -0.5965862 20.16299 
1 1 1  -34  -13   11 o   70.407   14.249   71.876   22.208   79.550   28.742   60.506   34.984   69.690   17.898   56.128   20.663 13.56272 27.33711 
1 1 1  -34  -13   12 o   43.152   16.044   28.748   21.184   23.229   28.677   35.377   31.427   41.188   17.477   45.803   18.769 -4.615040 25.64609 
1 1 1  -34  -13   13 o   71.308   14.485   76.603   22.869   72.333   32.902   80.594   31.810   60.216   20.209   65.323   19.649 -5.106590 28.18650 
1 1 1  -34  -13   14 o   42.663   16.166   31.126   21.724   38.626   28.803   21.232   33.083   44.896   18.127   39.123   17.600 5.773052 25.26595 
1 1 1  -34  -13   15 o   30.592   14.281  -1.0404   24.680   0.0000   0.0000  -1.0404   24.680  ?   ?    30.592   14.281 0.000000 14.28058 
1 1 1  -34  -13   16 f   24.532   12.222 -41.8074   27.431   0.0000   0.0000 -41.8074   27.431  ?   ?    24.532   12.222 0.000000 12.22250 
1 1 1  -34  -12    1 o   38.771   15.443   12.515   20.609   0.0000   0.0000   12.515   20.609  ?   ?    38.771   15.443 0.000000 15.44259 
1 1 1  -34  -12    2 o  142.801   13.131  254.259   42.504   0.0000   0.0000  254.259   42.504  ?   ?   142.801   13.131 0.000000 13.13062 
1 1 1  -34  -12    3 f   91.249   11.729  103.555   23.968  174.666   38.655   59.136   30.550  116.338   14.831   64.672   19.210 51.66602 24.26845 
1 1 1  -34  -12    4 o  103.226   9.6741  129.698   22.626  137.059   34.201  123.969   30.173  102.174   15.052   98.078   13.801 4.095535 20.42129 
1 1 1  -34  -12    5 o   19.550   9.3936 -16.2447   12.272 -30.1164   19.546  -7.2185   15.767   23.351   11.370   26.042   11.887 -2.691153 16.44912 
1 1 1  -34  -12    6 o   51.442   14.763   36.169   18.319   47.727   25.907   24.612   25.907   57.344   17.827   45.071   17.506 12.27230 24.98484 
1 1 1  -34  -12    7 o   44.087   16.945   24.470   24.087   24.470   24.087   0.0000   0.0000   44.087   16.945  ?   ?  0.000000 16.94464 
1 1 1  -34  -12    8 o   42.624   17.244   21.485   26.125   21.485   26.125   0.0000   0.0000   42.624   17.244  ?   ?  0.000000 17.24442 
1 1 1  -34  -12    9 o   88.227   16.702  114.520   32.543  114.520   32.543   0.0000   0.0000   88.227   16.702  ?   ?  0.000000 16.70156 
1 1 1  -34  -12   10 o   50.148   15.816   37.922   20.317   3.7493   26.026   91.237   32.509   35.128   15.722   74.876   18.931 -39.74766 24.60850 
1 1 1  -34  -12   11 o   42.166   15.665   25.626   20.188   24.686   26.715   26.878   30.824   42.386   17.330   43.769   18.319 -1.383266 25.21712 
1 1 1  -34  -12   12 o   26.105   11.930  -4.3101   15.940   1.9401   19.442 -17.1279   27.842   30.667   13.666   30.226   14.422 0.4410572 19.86861 
1 1 1  -34  -12   13 o   42.938   15.509   28.630   19.572   38.718   28.438   19.552   26.977   46.961   18.312   39.265   16.814 7.696384 24.86057 
1 1 1  -34  -12   14 o   50.375   16.668   44.096   22.398   55.974   30.010   29.161   33.652   52.962   19.194   42.005   18.378 10.95765 26.57375 
1 1 1  -34  -12   15 o   49.128   16.636   43.375   22.295   74.234   30.163   6.2090   33.102   60.849   19.281   35.290   16.495 25.55902 25.37388 
1 1 1  -34  -12   16 o   40.223   17.827   27.706   32.629   0.0000   0.0000   27.706   32.629  ?   ?    40.223   17.827 0.000000 17.82667 
1 1 1  -34  -11    1 o   45.135   15.181   24.802   18.565   0.0000   0.0000   24.802   18.565  ?   ?    45.135   15.181 0.000000 15.18050 
1 1 1  -34  -11    2 o   90.699   13.555  103.638   27.321   0.0000   0.0000  103.638   27.321  ?   ?    90.699   13.555 0.000000 13.55513 
1 1 1  -34  -11    3 o  169.220   9.3485  343.307   36.125  361.680   55.070  329.431   47.861  168.799   14.368  162.532   12.952 6.266388 19.34418 
1 1 1  -34  -11    4 o   84.577   11.131   88.737   21.058   62.542   31.781  109.239   28.116   65.932   19.595   92.281   13.706 -26.34915 23.91295 
1 1 1  -34  -11    5 o  116.885   10.392  167.899   27.556  148.090   37.668  190.704   40.418  104.985   16.170  120.523   14.949 -15.53876 22.02110 
1 1 1  -34  -11    6 o   61.204   14.690   50.716   20.349   49.551   26.974   52.254   31.000   58.511   18.190   59.299   19.609 -0.7887154 26.74687 
1 1 1  -34  -11    7 o   70.529   12.819   65.247   19.964   57.489   28.496   72.726   27.977   61.949   18.589   70.976   17.344 -9.027649 25.42391 
1 1 1  -34  -11    8 o   51.810   17.152   39.327   23.717   39.327   23.717   0.0000   0.0000   51.810   17.152  ?   ?  0.000000 17.15230 
1 1 1  -34  -11    9 o   22.991   11.118 -22.9037   17.859 -22.9037   17.859   0.0000   0.0000   22.991   11.118  ?   ?  0.000000 11.11785 
1 1 1  -34  -11   10 o   61.547   14.757   54.442   20.552   66.617   26.238   35.113   33.060   65.835   17.199   48.109   19.422 17.72591 25.94259 
1 1 1  -34  -11   11 o   62.101   14.907   56.339   20.952   44.763   26.983   73.918   33.250   52.258   18.277   64.891   20.199 -12.63316 27.24078 
1 1 1  -34  -11   12 o   21.491   10.311 -16.0520   14.658 -30.1772   19.177   3.7952   22.732   22.245   10.922   33.249   14.799 -11.00395 18.39320 
1 1 1  -34  -11   13 o   47.833   15.838   36.166   20.220   58.756   26.205   2.9249   31.788   58.791   17.866   36.114   16.630 22.67703 24.40801 
1 1 1  -34  -11   14 o   34.714   14.747   13.016   20.459 -11.2227   27.106   45.105   31.188   30.342   14.407   48.431   19.090 -18.08926 23.91624 
1 1 1  -34  -11   15 o   33.294   14.404   10.875   20.189   7.3312   26.872   15.467   30.593   34.293   15.601   37.463   16.883 -3.169956 22.98744 
1 1 1  -34  -11   16 o   46.270   18.463   42.458   29.513   0.0000   0.0000   42.458   29.513  ?   ?    46.270   18.463 0.000000 18.46309 
1 1 1  -34  -10    1 o  178.178   13.298  390.454   53.928   0.0000   0.0000  390.454   53.928  ?   ?   178.178   13.298 0.000000 13.29846 
1 1 1  -34  -10    2 o   64.340   16.357   54.701   24.176   0.0000   0.0000   54.701   24.176  ?   ?    64.340   16.357 0.000000 16.35742 
1 1 1  -34  -10    3 o   90.425   10.587   99.775   21.531   89.653   36.663  105.104   26.601   79.786   20.067   91.461   13.057 -11.67445 23.94091 
1 1 1  -34  -10    4 o  121.079   10.355  178.547   28.467  186.303   43.210  172.599   37.841  118.845   16.288  115.825   14.573 3.019714 21.85589 
1 1 1  -34  -10    5 o   28.239   12.725  -5.4049   17.374 -26.5214   23.722   19.026   25.516   27.565   13.196   43.239   17.196 -15.67380 21.67541 
1 1 1  -34  -10    6 o   28.656   12.391   0.9791   14.927  -9.3518   21.518   10.562   20.724   30.060   13.783   36.972   15.206 -6.911701 20.52342 
1 1 1  -34  -10    7 o   45.650   15.010   27.872   18.173   8.7435   23.079   59.087   29.482   37.101   15.707   62.896   18.916 -25.79497 24.58706 
1 1 1  -34  -10    8 o   73.844   16.883   78.488   27.955   78.488   27.955   0.0000   0.0000   73.844   16.883  ?   ?  0.000000 16.88260 
1 1 1  -34  -10    9 o  105.892   15.214  155.681   35.872  155.681   35.872   0.0000   0.0000  105.892   15.214  ?   ?  0.000000 15.21359 
1 1 1  -34  -10   10 o   60.342   18.084   57.293   26.982   57.293   26.982   0.0000   0.0000   60.342   18.084  ?   ?  0.000000 18.08403 
1 1 1  -34  -10   11 o   48.114   15.446   34.147   19.307   24.066   25.077   48.824   30.256   42.581   17.010   54.049   19.312 -11.46758 25.73525 
1 1 1  -34  -10   12 o   61.487   14.625   54.926   20.312   77.207   26.419   22.711   31.767   71.265   16.497   42.829   18.291 28.43573 24.63144 
1 1 1  -34  -10   13 o   60.333   15.390   55.351   21.350   62.992   27.503   43.766   33.867   60.997   18.253   49.496   19.769 11.50150 26.90685 
1 1 1  -34  -10   14 o   56.546   17.095   53.992   24.033   71.680   33.848   36.006   34.130   59.976   20.495   45.330   19.142 14.64603 28.04372 
1 1 1  -34  -10   15 o   44.731   16.389   33.732   21.963   23.113   29.306   47.341   33.175   40.033   17.337   48.485   19.497 -8.452343 26.09018 
1 1 1  -34  -10   16 o   25.740   12.199 -11.3417   19.264 -35.6431   25.462   21.192   29.460   24.895   12.292   39.163   17.163 -14.26744 21.11128 
1 1 1  -34   -9    1 o   79.956   17.260   83.751   30.709   0.0000   0.0000   83.751   30.709  ?   ?    79.956   17.260 0.000000 17.26008 
1 1 1  -34   -9    2 o   69.278   17.935   64.392   28.704   0.0000   0.0000   64.392   28.704  ?   ?    69.278   17.935 0.000000 17.93502 
1 1 1  -34   -9    3 f   75.740   17.455   77.097   29.685   0.0000   0.0000   77.097   29.685  ?   ?    75.740   17.455 0.000000 17.45485 
1 1 1  -34   -9    4 f  124.804   10.209  188.921   28.952  212.764   43.828  170.461   38.565  128.432   15.179  114.999   14.984 13.43198 21.32919 
1 1 1  -34   -9    5 o   70.983   14.681   66.368   23.101   74.430   34.448   59.779   31.142   71.459   20.159   64.527   19.449 6.932419 28.01103 
1 1 1  -34   -9    6 o   64.692   13.599   54.861   19.527   63.556   25.251   41.927   30.797   67.958   16.398   54.759   19.493 13.19922 25.47320 
1 1 1  -34   -9    7 o  115.446   10.352  164.860   27.106  130.596   36.548  206.750   40.411   96.910   17.075  125.403   14.313 -28.49277 22.28005 
1 1 1  -34   -9    8 o   65.762   13.489   57.762   19.652   56.937   28.003   58.563   27.585   61.658   18.410   62.740   18.150 -1.081551 25.85288 
1 1 1  -34   -9    9 o   46.562   16.703   30.195   22.655   30.195   22.655   0.0000   0.0000   46.562   16.703  ?   ?  0.000000 16.70268 
1 1 1  -34   -9   10 o   82.462   16.838   99.642   30.752   99.642   30.752   0.0000   0.0000   82.462   16.838  ?   ?  0.000000 16.83754 
1 1 1  -34   -9   11 o   67.429   14.176   63.677   21.217   71.380   27.982   53.259   32.543   67.854   17.779   56.166   20.033 11.68840 26.78461 
1 1 1  -34   -9   12 o   25.079   11.606  -7.8092   15.761 -18.7986   23.671   0.9435   21.125   27.966   13.331   31.807   14.205 -3.840910 19.48082 
1 1 1  -34   -9   13 o   26.424   12.111  -5.1233   16.591 -20.0915   20.901   20.373   27.279   25.536   12.267   40.678   17.142 -15.14120 21.07903 
1 1 1  -34   -9   14 o   29.618   13.200   1.7761   18.145 -33.9498   23.380   55.889   28.774   24.334   11.970   55.521   18.898 -31.18750 22.36971 
1 1 1  -34   -9   15 o   31.602   13.839   6.4016   19.122  -1.0548   26.595   14.381   27.513   32.586   15.078   37.298   16.457 -4.712368 22.32042 
1 1 1  -34   -9   16 o   34.014   14.823   10.274   21.707   36.853   30.826 -15.8687   30.572   45.172   18.559   30.951   14.860 14.22087 23.77484 
1 1 1  -34   -8    1 o   60.577   18.329   48.215   27.621   0.0000   0.0000   48.215   27.621  ?   ?    60.577   18.329 0.000000 18.32874 
1 1 1  -34   -8    2 o  111.078   14.361  154.685   35.714   0.0000   0.0000  154.685   35.714  ?   ?   111.078   14.361 0.000000 14.36113 
1 1 1  -34   -8    4 o   75.341   12.085   70.990   20.167   41.384   34.261   86.688   24.947   56.133   20.484   82.515   13.666 -26.38166 24.62431 
1 1 1  -34   -8    5 o  159.606   9.1327  305.850   33.276  357.019   49.636  264.079   44.847  168.747   12.929  144.242   13.728 24.50462 18.85793 
1 1 1  -34   -8    6 o   41.913   15.260   20.893   18.999   21.997   28.469   20.008   25.511   45.492   18.140   43.630   17.244 1.862396 25.02837 
1 1 1  -34   -8    7 o   64.504   12.926   54.248   18.447   47.755   25.335   61.575   26.913   57.925   17.560   65.741   17.535 -7.815617 24.81598 
1 1 1  -34   -8    8 o  119.940   10.156  178.186   27.663  181.390   37.697  174.448   40.719  116.859   14.374  112.549   16.252 4.309914 21.69673 
1 1 1  -34   -8   10 o   64.707   17.470   63.008   26.515   63.008   26.515   0.0000   0.0000   64.707   17.470  ?   ?  0.000000 17.46995 
1 1 1  -34   -8   11 o   94.271   16.720  129.521   34.812  129.521   34.812   0.0000   0.0000   94.271   16.720  ?   ?  0.000000 16.72043 
1 1 1  -34   -8   12 f   90.761   12.061  109.172   24.475  130.005   33.004   83.714   36.483   95.004   15.702   69.026   21.102 25.97753 26.30253 
1 1 1  -34   -8   13 o   30.292   12.880   5.8124   15.634   4.0392   21.664   7.7393   22.583   32.920   14.561   34.689   15.118 -1.768883 20.99034 
1 1 1  -34   -8   14 o   33.568   14.191   10.189   18.793   29.997   25.360 -13.9369   27.988   43.945   17.247   30.857   14.648 13.08788 22.62777 
1 1 1  -34   -8   15 o   36.688   14.830   17.206   19.301   2.1212   25.649   36.899   29.307   33.313   15.189   46.119   18.400 -12.80587 23.85902 
1 1 1  -34   -8   16 o   40.571   15.632   24.688   20.537   25.045   28.237   24.287   29.923   41.300   17.424   41.215   17.680 0.8442307E-01 24.82286 
1 1 1  -34   -7    1 o  245.571   13.738  738.240   77.032   0.0000   0.0000  738.240   77.032  ?   ?   245.571   13.738 0.000000 13.73818 
1 1 1  -34   -7    2 o  175.159   12.613  374.448   50.307   0.0000   0.0000  374.448   50.307  ?   ?   175.159   12.613 0.000000 12.61283 
1 1 1  -34   -7    3 o  132.220   12.749  215.691   38.165   0.0000   0.0000  215.691   38.165  ?   ?   132.220   12.749 0.000000 12.74918 
1 1 1  -34   -7    4 o   45.775   15.882   25.672   20.352   0.0000   0.0000   25.672   20.352  ?   ?    45.775   15.882 0.000000 15.88199 
1 1 1  -34   -7    5 o   78.721   10.712   76.336   18.831   69.663   30.512   80.441   23.932   70.591   18.598   79.216   13.672 -8.624924 23.08335 
1 1 1  -34   -7    6 o   36.918   13.586   15.069   15.121   29.606   24.690   6.3431   19.128   48.267   17.421   34.396   14.416 13.87103 22.61209 
1 1 1  -34   -7    7 o  112.278   9.6745  153.953   24.659  201.207   37.997  119.572   32.411  125.043   13.467   94.520   15.494 30.52328 20.52903 
1 1 1  -34   -7    8 o   53.722   13.624   38.671   16.800   41.905   23.143   35.068   24.426   54.401   16.839   50.267   17.401 4.134167 24.21445 
1 1 1  -34   -7    9 o   71.771   12.729   67.697   20.176  103.866   26.625   18.914   30.921   88.513   13.552   43.662   18.316 44.85088 22.78446 
1 1 1  -34   -7   10 o   47.538   16.810   31.976   22.870   31.976   22.870   0.0000   0.0000   47.538   16.810  ?   ?  0.000000 16.81039 
1 1 1  -34   -7   11 o   57.372   17.743   50.350   25.703   50.350   25.703   0.0000   0.0000   57.372   17.743  ?   ?  0.000000 17.74319 
1 1 1  -34   -7   12 o   36.734   14.382   15.474   17.598   18.916   22.699   10.287   27.860   40.066   16.122   38.451   16.775 1.615253 23.26607 
1 1 1  -34   -7   13 o   20.276   9.8893 -22.5369   14.963 -31.7086   19.034  -7.7032   24.207   21.951   10.798   30.851   14.314 -8.899963 17.92998 
1 1 1  -34   -7   14 o   56.272   15.516   48.466   20.661   35.378   27.155   66.458   31.838   46.732   17.984   60.558   19.865 -13.82589 26.79613 
1 1 1  -34   -7   15 o   32.571   13.845   8.8944   18.052 -13.8700   23.319   42.940   28.518   28.248   13.398   49.432   18.568 -21.18388 22.89700 
1 1 1  -34   -7   16 o   31.064   13.753   3.8093   19.367   41.617   27.074 -35.8171   27.717   48.897   18.146   26.655   13.096 22.24245 22.37800 
1 1 1  -34   -6    1 o   58.764   11.932   42.802   15.525   55.354   24.533   34.419   20.050   65.376   16.400   52.133   15.581 13.24299 22.62102 
1 1 1  -34   -6    2 o   62.145   15.956   50.179   22.847   0.0000   0.0000   50.179   22.847  ?   ?    62.145   15.956 0.000000 15.95624 
1 1 1  -34   -6    3 o   34.509   14.250   6.5913   18.298   0.0000   0.0000   6.5913   18.298  ?   ?    34.509   14.250 0.000000 14.25032 
1 1 1  -34   -6    4 o  119.096   12.371  175.292   33.285   0.0000   0.0000  175.292   33.285  ?   ?   119.096   12.371 0.000000 12.37142 
1 1 1  -34   -6    5 o  107.749   9.8320  140.496   24.019  144.595   36.226  137.281   32.085  105.477   15.439  103.941   13.806 1.536072 20.71162 
1 1 1  -34   -6    6 o   90.630   10.590  101.029   21.587  125.330   32.928   82.711   28.588   97.835   15.172   78.281   16.454 19.55401 22.38142 
1 1 1  -34   -6    7 o   92.657   14.294  112.312   29.387   0.0000   0.0000  112.312   29.387  ?   ?    92.657   14.294 0.000000 14.29436 
1 1 1  -34   -6    8 f   71.139   10.910   63.744   17.226   62.367   26.957   64.694   22.395   65.957   17.530   69.391   14.544 -3.433922 22.77795 
1 1 1  -34   -6    9 o   33.228   12.739   11.407   13.590  -0.9176   19.913   22.151   18.593   31.347   13.908   41.814   15.114 -10.46696 20.53961 
1 1 1  -34   -6   10 f   47.727   16.734   31.968   22.628   31.968   22.628   0.0000   0.0000   47.727   16.734  ?   ?  0.000000 16.73428 
1 1 1  -34   -6   11 f   49.082   17.241   34.908   24.028   34.908   24.028   0.0000   0.0000   49.082   17.241  ?   ?  0.000000 17.24135 
1 1 1  -34   -6   12 o   66.307   17.939   67.913   27.922   67.913   27.922   0.0000   0.0000   66.307   17.939  ?   ?  0.000000 17.93851 
1 1 1  -34   -6   13 o   83.120   13.225   94.722   24.356   88.343   34.010  101.438   34.897   72.378   19.888   78.583   19.471 -6.205124 27.83259 
1 1 1  -34   -6   14 o   48.696   15.840   36.397   20.263   64.425   28.074   5.9158   29.276   62.110   18.406   36.680   16.524 25.42921 24.73534 
1 1 1  -34   -6   15 o   30.249   14.133  -8.5951   24.268  -8.5951   24.268   0.0000   0.0000   30.249   14.133  ?   ?  0.000000 14.13340 
1 1 1  -34   -5    1 f   78.745   10.719   74.951   18.848  140.587   27.967   20.334   25.512  107.892   11.484   45.472   17.448 62.42028 20.88831 
1 1 1  -34   -5    2 o   96.312   13.515  115.112   29.019   0.0000   0.0000  115.112   29.019  ?   ?    96.312   13.515 0.000000 13.51471 
1 1 1  -34   -5    3 o   75.086   14.844   72.267   24.646   0.0000   0.0000   72.267   24.646  ?   ?    75.086   14.844 0.000000 14.84429 
1 1 1  -34   -5    4 o   85.887   14.320   94.010   27.202   0.0000   0.0000   94.010   27.202  ?   ?    85.887   14.320 0.000000 14.31975 
1 1 1  -34   -5    5 f   60.076   15.876   48.097   22.190   0.0000   0.0000   48.097   22.190  ?   ?    60.076   15.876 0.000000 15.87579 
1 1 1  -34   -5    6 o   90.382   10.054   99.714   20.478  103.875   32.453   96.961   26.398   87.896   16.717   86.956   13.695 0.9401474 21.61026 
1 1 1  -34   -5    7 o   42.701   13.881   23.296   15.562   33.891   25.282   16.834   19.745   50.403   17.687   39.803   15.330 10.60025 23.40633 
1 1 1  -34   -5    8 o   73.943   11.672   69.482   19.130   80.249   29.523   61.689   25.116   75.338   17.439   66.437   16.552 8.900375 24.04343 
1 1 1  -34   -5    9 o   32.809   12.616   10.867   13.357   29.357   19.628  -5.0802   18.228   46.579   15.608   28.691   12.971 17.88780 20.29478 
1 1 1  -34   -5   10 o   51.107   13.351   35.290   15.811   56.800   23.167   16.534   21.633   63.272   15.972   39.533   15.797 23.73850 22.46441 
1 1 1  -34   -5   11 o   58.881   18.724   53.394   28.424   53.394   28.424   0.0000   0.0000   58.881   18.724  ?   ?  0.000000 18.72415 
1 1 1  -34   -5   12 o   82.651   16.946  100.156   31.029  100.156   31.029   0.0000   0.0000   82.651   16.946  ?   ?  0.000000 16.94590 
1 1 1  -34   -5   13 o   16.783   8.4522 -42.3041   14.902 -42.3041   14.902   0.0000   0.0000   16.783   8.4522  ?   ?  0.000000 8.452151 
1 1 1  -34   -5   14 o   37.268   15.734   13.803   23.049   13.803   23.049   0.0000   0.0000   37.268   15.734  ?   ?  0.000000 15.73381 
1 1 1  -34   -5   15 o   82.880   12.784   94.439   23.509   66.009   32.590  125.281   33.944   60.396   20.110   90.223   17.036 -29.82713 26.35600 
1 1 1  -34   -4    1 o   66.756   11.867   54.788   17.495   39.169   26.623   66.660   23.209   55.689   18.159   72.767   14.423 -17.07833 23.19005 
1 1 1  -34   -4    2 o   50.549   15.987   32.154   20.746   0.0000   0.0000   32.154   20.746  ?   ?    50.549   15.987 0.000000 15.98689 
1 1 1  -34   -4    3 o   94.451   13.664  111.534   28.726   0.0000   0.0000  111.534   28.726  ?   ?    94.451   13.664 0.000000 13.66366 
1 1 1  -34   -4    4 o   58.197   16.080   44.672   22.165   0.0000   0.0000   44.672   22.165  ?   ?    58.197   16.080 0.000000 16.08008 
1 1 1  -34   -4    5 o   88.244   13.179   98.203   25.846   0.0000   0.0000   98.203   25.846  ?   ?    88.244   13.179 0.000000 13.17947 
1 1 1  -34   -4    6 f   64.163   15.901   55.325   23.270   0.0000   0.0000   55.325   23.270  ?   ?    64.163   15.901 0.000000 15.90107 
1 1 1  -34   -4    7 o  103.162   9.9143  129.987   23.158  144.217   35.049  118.961   30.852  104.805   15.017   95.417   14.565 9.387306 20.92004 
1 1 1  -34   -4    8 o   42.504   13.944   23.261   15.688   44.680   25.268   9.8260   20.012   56.154   17.628   36.209   14.923 19.94474 23.09607 
1 1 1  -34   -4    9 o   59.774   13.016   47.170   17.329   25.718   27.465   61.357   22.336   45.952   17.974   67.122   14.904 -21.16991 23.34918 
1 1 1  -34   -4   10 o   28.271   11.861   3.8946   12.970   33.141   19.374 -19.8600   17.461   48.933   15.446   23.624   11.312 25.30939 19.14530 
1 1 1  -34   -4   11 o   76.834   17.005   85.179   29.160   85.179   29.160   0.0000   0.0000   76.834   17.005  ?   ?  0.000000 17.00546 
1 1 1  -34   -4   12 o   28.968   13.106  -4.0167   18.644  -4.0167   18.644   0.0000   0.0000   28.968   13.106  ?   ?  0.000000 13.10550 
1 1 1  -34   -4   13 o   34.862   14.774   9.3262   20.452   9.3262   20.452   0.0000   0.0000   34.862   14.774  ?   ?  0.000000 14.77424 
1 1 1  -34   -4   14 o   78.936   12.229   83.770   21.414   59.793   33.672  100.052   27.748   57.905   20.405   83.378   15.072 -25.47302 25.36734 
1 1 1  -34   -4   15 o   26.074   11.699  -2.0028   14.508   0.0000   0.0000  -2.0028   14.508  ?   ?    26.074   11.699 0.000000 11.69873 
1 1 1  -34   -3    1 o  127.307   9.1281  191.668   26.463  195.092   39.576  188.900   35.590  125.942   13.941  124.662   12.627 1.280113 18.80944 
1 1 1  -34   -3    2 o  120.686   9.2717  172.994   25.455  188.536   38.199  160.578   34.140  123.556   13.717  114.187   13.290 9.369392 19.09937 
1 1 1  -34   -3    3 o   34.492   14.094   7.2998   17.659   0.0000   0.0000   7.2998   17.659  ?   ?    34.492   14.094 0.000000 14.09442 
1 1 1  -34   -3    4 o  134.600   12.576  223.319   38.357   0.0000   0.0000  223.319   38.357  ?   ?   134.600   12.576 0.000000 12.57650 
1 1 1  -34   -3    5 o   90.539   13.929  104.203   27.986   0.0000   0.0000  104.203   27.986  ?   ?    90.539   13.929 0.000000 13.92923 
1 1 1  -34   -3    6 o   73.815   10.899   67.463   17.889   83.215   29.547   58.348   22.476   78.423   16.932   66.404   15.107 12.01899 22.69133 
1 1 1  -34   -3    7 o   36.351   13.305   14.696   14.469   9.6545   24.134   17.525   18.079   38.651   16.195   39.636   14.805 -0.9856339 21.94270 
1 1 1  -34   -3    8 o   33.352   12.595   11.495   13.160   13.448   23.606   10.614   15.852   39.671   16.263   34.319   13.584 5.352089 21.18994 
1 1 1  -34   -3    9 o   40.145   13.697   20.331   15.118   19.338   24.524   20.940   19.200   42.364   16.855   41.525   15.304 0.8392334 22.76647 
1 1 1  -34   -3   10 o   84.064   10.487   88.435   19.771  103.374   29.138   75.688   26.915   87.345   15.098   73.419   16.405 13.92557 22.29523 
1 1 1  -34   -3   11 o   36.190   14.581   12.375   18.593   0.0000   0.0000   12.375   18.593  ?   ?    36.190   14.581 0.000000 14.58089 
1 1 1  -34   -3   12 o   59.950   18.761   56.370   28.644   56.370   28.644   0.0000   0.0000   59.950   18.761  ?   ?  0.000000 18.76131 
1 1 1  -34   -3   13 o   84.638   17.312  107.175   32.457  107.175   32.457   0.0000   0.0000   84.638   17.312  ?   ?  0.000000 17.31223 
1 1 1  -34   -3   14 o   32.059   14.304   1.0741   21.371   1.0741   21.371   0.0000   0.0000   32.059   14.304  ?   ?  0.000000 14.30440 
1 1 1  -34   -3   15 o  117.559   10.588  177.811   28.228  183.737   42.750  173.230   37.588  110.013   17.540  109.893   15.338 0.1200943 23.29980 
1 1 1  -34   -2    1 o   64.884   11.674   51.714   16.726   46.876   27.364   54.600   21.134   60.129   18.254   65.714   14.425 -5.584530 23.26561 
1 1 1  -34   -2    2 o  125.929   9.1941  188.146   26.359  221.744   39.616  161.456   35.310  134.576   13.003  114.236   13.760 20.33956 18.93165 
1 1 1  -34   -2    3 o  145.738   12.448  259.670   41.189   0.0000   0.0000  259.670   41.189  ?   ?   145.738   12.448 0.000000 12.44760 
1 1 1  -34   -2    4 o   58.822   14.673   44.841   19.719   0.0000   0.0000   44.841   19.719  ?   ?    58.822   14.673 0.000000 14.67289 
1 1 1  -34   -2    5 o   32.789   13.651   5.3363   16.985   0.0000   0.0000   5.3363   16.985  ?   ?    32.789   13.651 0.000000 13.65125 
1 1 1  -34   -2    6 f   74.135   15.208   72.385   24.978   0.0000   0.0000   72.385   24.978  ?   ?    74.135   15.208 0.000000 15.20755 
1 1 1  -34   -2    7 o   47.719   12.820   29.535   14.322   9.7017   25.182   39.017   17.412   39.241   16.499   54.422   13.906 -15.18155 21.57810 
1 1 1  -34   -2    8 o   59.798   12.819   46.514   17.044   37.941   26.993   52.200   21.981   52.497   18.286   61.893   15.522 -9.396030 23.98536 
1 1 1  -34   -2    9 o   49.963   14.074   33.484   16.804   28.657   28.876   35.956   20.664   47.842   18.509   51.151   15.924 -3.308609 24.41630 
1 1 1  -34   -2   10 o   52.752   13.542   37.265   16.459   35.195   26.204   38.614   21.153   50.370   17.975   52.610   16.065 -2.240326 24.10785 
1 1 1  -34   -2   11 o   39.622   13.649   20.028   15.021   46.142   24.139   3.5254   19.189   56.292   17.156   32.524   14.057 23.76747 22.17904 
1 1 1  -34   -2   12 o   47.151   16.827   31.510   22.962   31.510   22.962   0.0000   0.0000   47.151   16.827  ?   ?  0.000000 16.82692 
1 1 1  -34   -2   13 o   71.175   19.015   80.439   31.615   80.439   31.615   0.0000   0.0000   71.175   19.015  ?   ?  0.000000 19.01476 
1 1 1  -34   -1    1 o  161.614   9.0040  308.151   33.227  336.179   48.585  283.523   45.543  166.441   12.832  152.571   13.149 13.87039 18.37323 
1 1 1  -34   -1    2 f  147.048   9.0524  255.918   30.368  288.992   44.520  227.139   41.529  153.992   12.725  135.906   13.508 18.08627 18.55763 
1 1 1  -34   -1    3 o   34.303   14.228   5.9052   18.354   0.0000   0.0000   5.9052   18.354  ?   ?    34.303   14.228 0.000000 14.22849 
1 1 1  -34   -1    4 o   92.250   14.098  107.490   28.868   0.0000   0.0000  107.490   28.868  ?   ?    92.250   14.098 0.000000 14.09766 
1 1 1  -34   -1    5 o   55.740   14.734   40.612   19.109   0.0000   0.0000   40.612   19.109  ?   ?    55.740   14.734 0.000000 14.73385 
1 1 1  -34   -1    6 o   34.062   13.925   7.8199   17.247   0.0000   0.0000   7.8199   17.247  ?   ?    34.062   13.925 0.000000 13.92508 
1 1 1  -34   -1    7 o   92.585   10.250  105.104   21.392  104.634   32.799  105.451   28.219   87.796   16.909   90.261   14.099 -2.464172 22.01601 
1 1 1  -34   -1    8 o   72.605   11.860   66.845   19.059   87.209   30.026   53.104   24.664   79.470   16.996   61.696   16.930 17.77399 23.98909 
1 1 1  -34   -1    9 f   39.708   13.739   19.495   15.226   24.224   25.056   16.727   19.172   45.054   17.291   39.294   15.114 5.759945 22.96490 
1 1 1  -34   -1   10 o   48.626   13.829   31.683   16.145   24.838   25.918   36.024   20.639   45.288   17.531   51.066   15.917 -5.778820 23.67899 
1 1 1  -34   -1   11 o   45.646   16.772   27.581   23.029   27.581   23.029   0.0000   0.0000   45.646   16.772  ?   ?  0.000000 16.77186 
1 1 1  -34   -1   12 o   37.521   13.612   17.375   15.097   28.531   23.883   9.9507   19.484   45.699   17.027   35.208   14.637 10.49048 22.45342 
1 1 1  -34   -1   14 o   46.784   17.887   31.494   26.745   31.494   26.745   0.0000   0.0000   46.784   17.887  ?   ?  0.000000 17.88677 
1 1 1  -34    0    1 o  117.096   9.3589  162.606   24.914  135.742   36.718  185.525   33.915  103.684   15.959  123.781   12.107 -20.09682 20.03129 
1 1 1  -34    0    2 o   40.618   13.806   19.230   15.357   4.7516   24.015   29.247   19.975   37.735   16.001   48.577   15.721 -10.84220 22.43202 
1 1 1  -34    0    3 o   41.407   15.504   17.846   19.852   0.0000   0.0000   17.846   19.852  ?   ?    41.407   15.504 0.000000 15.50445 
1 1 1  -34    0    4 o   95.858   14.013  115.812   29.883   0.0000   0.0000  115.812   29.883  ?   ?    95.858   14.013 0.000000 14.01283 
1 1 1  -34    0    5 o  113.594   13.416  161.975   34.263   0.0000   0.0000  161.975   34.263  ?   ?   113.594   13.416 0.000000 13.41590 
1 1 1  -34    0    6 o   23.475   11.118 -16.5217   15.944   0.0000   0.0000 -16.5217   15.944  ?   ?    23.475   11.118 0.000000 11.11793 
1 1 1  -34    0    7 o   82.364   10.609   83.725   19.566   19.621   30.346  129.336   25.597   45.367   18.500  102.283   11.094 -56.91562 21.57115 
1 1 1  -34    0    8 o   62.267   12.474   49.914   17.184   37.481   27.079   58.298   22.235   52.431   18.312   65.915   15.047 -13.48360 23.70103 
1 1 1  -34    0    9 o   81.104   10.561   81.732   19.170   68.444   31.080   89.892   24.355   68.407   19.094   83.424   13.171 -15.01705 23.19660 
1 1 1  -34    0   10 o   33.513   14.809  -0.0001   22.358  -0.0001   22.358   0.0000   0.0000   33.513   14.809  ?   ?  0.000000 14.80935 
1 1 1  -34    0   11 o   45.180   13.751   27.454   15.516   6.9275   26.001   38.806   19.336   37.602   16.307   52.757   15.176 -15.15546 22.27595 
1 1 1  -34    0   12 o   24.722   11.450  -9.0488   15.391   0.0000   0.0000  -9.0488   15.391  ?   ?    24.722   11.450 0.000000 11.45030 
1 1 1  -34    0   13 o   24.416   11.747 -22.2726   19.338 -22.2726   19.338   0.0000   0.0000   24.416   11.747  ?   ?  0.000000 11.74689 
1 1 1  -34    0   14 o   40.069   15.972   18.564   22.063   18.564   22.063   0.0000   0.0000   40.069   15.972  ?   ?  0.000000 15.97187 
1 1 1  -34    1    1 o   59.348   12.867   44.021   17.001   10.916   25.620   70.066   22.725   41.327   16.942   74.911   13.739 -33.58397 21.81320 
1 1 1  -34    1    2 o   52.843   13.653   35.387   16.656   45.329   25.446   27.934   22.031   58.931   17.538   48.160   16.532 10.77138 24.10199 
1 1 1  -34    1    3 f  144.904   12.756  257.478   41.942   0.0000   0.0000  257.478   41.942  ?   ?   144.904   12.756 0.000000 12.75622 
1 1 1  -34    1    4 o   74.227   15.564   71.681   25.636   0.0000   0.0000   71.681   25.636  ?   ?    74.227   15.564 0.000000 15.56392 
1 1 1  -34    1    5 o   44.826   15.891   24.088   20.446   0.0000   0.0000   24.088   20.446  ?   ?    44.826   15.891 0.000000 15.89059 
1 1 1  -34    1    6 o   95.617   14.184  117.267   30.151   0.0000   0.0000  117.267   30.151  ?   ?    95.617   14.184 0.000000 14.18443 
1 1 1  -34    1    7 f   62.779   12.862   50.710   17.888   32.300   27.693   63.891   23.433   50.257   18.404   69.325   15.167 -19.06844 23.84881 
1 1 1  -34    1    8 o   80.777   18.883   92.954   34.337   92.954   34.337   0.0000   0.0000   80.777   18.883  ?   ?  0.000000 18.88299 
1 1 1  -34    1   10 o  105.432   10.124  137.226   24.169  179.397   36.895  105.524   31.989  117.039   14.030   87.360   16.579 29.67942 21.71929 
1 1 1  -34    1   11 o   35.427   14.253   11.521   17.739   0.0000   0.0000   11.521   17.739  ?   ?    35.427   14.253 0.000000 14.25314 
1 1 1  -34    1   12 o   65.476   13.078   57.291   18.943   61.678   30.483   54.532   24.178   62.807   19.305   61.094   16.761 1.712708 25.56580 
1 1 1  -34    1   13 o   55.233   13.325   41.512   16.675   31.951   24.765   49.441   22.554   47.545   17.405   58.293   16.264 -10.74747 23.82145 
1 1 1  -34    2    1 o   36.078   13.076   13.621   13.929   28.207   22.910   5.0680   17.543   48.694   16.853   33.492   13.903 15.20178 21.84741 
1 1 1  -34    2    2 f  125.388   12.402  191.742   35.182   0.0000   0.0000  191.742   35.182  ?   ?   125.388   12.402 0.000000 12.40159 
1 1 1  -34    2    3 o   75.819   15.762   74.402   26.501   0.0000   0.0000   74.402   26.501  ?   ?    75.819   15.762 0.000000 15.76196 
1 1 1  -34    2    4 o   70.070   15.829   64.358   24.825   0.0000   0.0000   64.358   24.825  ?   ?    70.070   15.829 0.000000 15.82941 
1 1 1  -34    2    5 o  109.402   12.801  149.273   31.498   0.0000   0.0000  149.273   31.498  ?   ?   109.402   12.801 0.000000 12.80089 
1 1 1  -34    2    6 o   76.875   15.657   78.171   26.654   0.0000   0.0000   78.171   26.654  ?   ?    76.875   15.657 0.000000 15.65689 
1 1 1  -34    2    9 o   41.388   13.856   21.616   15.469   3.8061   24.656   33.177   19.864   36.505   15.855   49.664   15.635 -13.15937 22.26732 
1 1 1  -34    2   10 o   50.591   13.708   34.280   16.290   44.957   29.501   29.596   19.539   55.524   19.128   46.935   15.570 8.589046 24.66374 
1 1 1  -34    2   11 o   82.142   11.461   86.042   20.995   69.178   31.879   98.957   27.899   67.112   19.541   85.520   14.764 -18.40718 24.49114 
1 1 1  -34    2   12 o   70.890   12.644   66.177   19.795   94.138   30.064   44.779   26.300   81.205   16.707   54.783   18.059 26.42250 24.60214 
1 1 1  -34    2   13 o   52.448   13.678   37.578   16.614   42.834   24.096   32.815   22.938   53.967   17.248   48.209   16.853 5.758121 24.11455 
1 1 1  -34    3    1 o   47.321   15.224   27.520   18.749   0.0000   0.0000   27.520   18.749  ?   ?    47.321   15.224 0.000000 15.22390 
1 1 1  -34    3    2 o   65.686   17.683   57.048   27.213   57.048   27.213   0.0000   0.0000   65.686   17.683  ?   ?  0.000000 17.68268 
1 1 1  -34    3    3 o   58.483   15.274   44.412   20.697   0.0000   0.0000   44.412   20.697  ?   ?    58.483   15.274 0.000000 15.27420 
1 1 1  -34    3    4 o   66.233   13.772   56.067   20.229   0.0000   0.0000   56.067   20.229  ?   ?    66.233   13.772 0.000000 13.77217 
1 1 1  -34    3    5 o   79.613   14.374   81.540   25.269   0.0000   0.0000   81.540   25.269  ?   ?    79.613   14.374 0.000000 14.37429 
1 1 1  -34    3    6 o   84.897   14.849   93.690   27.848   0.0000   0.0000   93.690   27.848  ?   ?    84.897   14.849 0.000000 14.84944 
1 1 1  -34    3    8 o   66.281   12.480   56.155   18.267   40.156   28.168   67.768   23.998   54.173   18.690   71.374   15.137 -17.20131 24.05059 
1 1 1  -34    3    9 o   58.856   13.485   45.586   17.803   57.561   27.372   36.806   23.438   63.534   17.985   51.849   17.046 11.68472 24.77990 
1 1 1  -34    3   10 o   56.748   13.659   43.032   17.554   29.571   27.251   52.578   22.949   47.797   18.107   61.321   16.117 -13.52429 24.24076 
1 1 1  -34    3   11 o   70.549   12.627   65.049   19.672   81.101   29.999   52.939   26.057   74.695   17.777   60.070   17.715 14.62470 25.09682 
1 1 1  -34    3   12 o   65.436   13.429   57.253   19.469   76.090   29.265   42.298   26.076   71.961   17.832   53.676   17.991 18.28459 25.33041 
1 1 1  -34    4    1 o   56.754   17.643   41.474   25.375   41.474   25.375   0.0000   0.0000   56.754   17.643  ?   ?  0.000000 17.64261 
1 1 1  -34    4    2 o   85.185   9.6484   87.056   18.510   94.814   29.652   82.102   23.694   86.092   15.599   81.184   13.183 4.907822 20.42299 
1 1 1  -34    4    3 o   23.992   10.564  -2.2472   11.282   0.0000   0.0000  -2.2472   11.282  ?   ?    23.992   10.564 0.000000 10.56433 
1 1 1  -34    4    4 o   17.019   8.3626 -22.2728   11.311   0.0000   0.0000 -22.2728   11.311  ?   ?    17.019   8.3626 0.000000 8.362579 
1 1 1  -34    4    5 o   79.651   14.334   81.590   25.211   0.0000   0.0000   81.590   25.211  ?   ?    79.651   14.334 0.000000 14.33406 
1 1 1  -34    4    6 o   39.246   14.564   16.837   17.441   0.0000   0.0000   16.837   17.441  ?   ?    39.246   14.564 0.000000 14.56440 
1 1 1  -34    4    7 o   35.568   13.947   11.478   16.573   0.0000   0.0000   11.478   16.573  ?   ?    35.568   13.947 0.000000 13.94721 
1 1 1  -34    4    8 o   47.171   11.987   28.596   12.987 -28.3237   26.761   46.132   14.854   29.414   14.063   60.568   11.107 -31.15427 17.92039 
1 1 1  -34    4    9 f   28.352   12.662  -3.4345   16.786   0.0000   0.0000  -3.4345   16.786  ?   ?    28.352   12.662 0.000000 12.66218 
1 1 1  -34    4   10 o   69.751   12.973   63.547   19.981   94.509   32.561   44.848   25.305   81.236   17.962   55.926   17.652 25.30910 25.18427 
1 1 1  -34    4   11 o   54.240   14.183   40.020   17.831   3.0699   29.506   61.280   22.381   38.211   16.943   66.879   14.972 -28.66776 22.60987 
1 1 1  -34    4   12 o   46.152   15.125   28.843   18.459   87.262   29.383  -9.2411   23.724   78.489   16.835   31.307   14.398 47.18214 22.15250 
1 1 1  -34    5    1 o  166.147   8.9404  326.255   33.927  361.874   49.688  295.145   46.437  172.455   12.657  155.297   13.168 17.15755 18.26417 
1 1 1  -34    5    2 o   42.355   14.544   21.106   17.051   0.0000   0.0000   21.106   17.051  ?   ?    42.355   14.544 0.000000 14.54403 
1 1 1  -34    5    3 o   32.344   13.133   6.6966   15.216   0.0000   0.0000   6.6966   15.216  ?   ?    32.344   13.133 0.000000 13.13293 
1 1 1  -34    5    4 o   84.972   13.661   91.353   25.710   0.0000   0.0000   91.353   25.710  ?   ?    84.972   13.661 0.000000 13.66128 
1 1 1  -34    5    5 o   55.486   15.139   40.514   19.788   0.0000   0.0000   40.514   19.788  ?   ?    55.486   15.139 0.000000 15.13911 
1 1 1  -34    5    6 o   32.852   13.384   7.2085   15.867   0.0000   0.0000   7.2085   15.867  ?   ?    32.852   13.384 0.000000 13.38438 
1 1 1  -34    5    7 o   22.124   10.326 -10.6497   12.892   0.0000   0.0000 -10.6497   12.892  ?   ?    22.124   10.326 0.000000 10.32554 
1 1 1  -34    5    8 o   23.813   10.916  -7.5462   13.483   0.0000   0.0000  -7.5462   13.483  ?   ?    23.813   10.916 0.000000 10.91585 
1 1 1  -34    5    9 o   42.557   13.345   23.419   14.485   6.8343   24.239   32.632   18.065   37.291   15.953   49.304   14.802 -12.01286 21.76205 
1 1 1  -34    5   10 o   89.001   10.579   98.762   21.163  157.711   34.285   62.477   26.898  109.701   13.948   65.988   17.498 43.71300 22.37733 
1 1 1  -34    5   11 o   59.162   12.433   45.733   16.326   28.942   27.343   55.036   20.352   47.400   18.095   63.907   14.255 -16.50657 23.03526 
1 1 1  -34    6    1 o   95.026   9.9192  108.262   21.290  116.369   31.701  101.601   28.735   96.084   14.872   89.905   14.430 6.178665 20.72223 
1 1 1  -34    6    2 f  134.730   12.631  222.695   38.558   0.0000   0.0000  222.695   38.558  ?   ?   134.730   12.631 0.000000 12.63123 
1 1 1  -34    6    3 o   96.105   13.985  116.421   29.907   0.0000   0.0000  116.421   29.907  ?   ?    96.105   13.985 0.000000 13.98451 
1 1 1  -34    6    4 o   58.602   15.724   45.311   21.560   0.0000   0.0000   45.311   21.560  ?   ?    58.602   15.724 0.000000 15.72352 
1 1 1  -34    6    6 o   22.823   10.492  -7.9160   12.577   0.0000   0.0000  -7.9160   12.577  ?   ?    22.823   10.492 0.000000 10.49175 
1 1 1  -34    6    7 f   62.457   15.140   51.916   21.449   0.0000   0.0000   51.916   21.449  ?   ?    62.457   15.140 0.000000 15.14007 
1 1 1  -34    6    8 o   86.077   10.167   91.138   19.675   68.052   33.651  103.128   24.252   67.829   20.164   90.485   11.986 -22.65627 23.45798 
1 1 1  -34    6    9 o  110.851   9.9909  150.773   25.117  125.561   39.977  167.216   32.284   93.213   19.342  114.747   12.473 -21.53405 23.01547 
1 1 1  -34    6   10 o  113.257   9.9625  157.755   25.603  111.632   38.329  194.915   34.404   86.956   19.688  123.869   12.277 -36.91346 23.20183 
1 1 1  -34    6   11 o  117.256   9.9871  169.197   26.590  160.909   40.320  175.576   35.373  107.987   16.836  116.277   13.522 -8.289917 21.59413 
1 1 1  -34    7    1 o   70.139   15.568   63.511   24.379   0.0000   0.0000   63.511   24.379  ?   ?    70.139   15.568 0.000000 15.56839 
1 1 1  -34    7    2 o  125.660   12.645  194.285   35.932   0.0000   0.0000  194.285   35.932  ?   ?   125.660   12.645 0.000000 12.64531 
1 1 1  -34    7    5 o   31.948   13.750   1.5270   18.212   0.0000   0.0000   1.5270   18.212  ?   ?    31.948   13.750 0.000000 13.74995 
1 1 1  -34    7    6 o   32.000   13.798   1.5679   18.403   0.0000   0.0000   1.5679   18.403  ?   ?    32.000   13.798 0.000000 13.79760 
1 1 1  -34    7    7 o   40.165   14.726   18.482   17.737   0.0000   0.0000   18.482   17.737  ?   ?    40.165   14.726 0.000000 14.72565 
1 1 1  -34    7    8 o   61.357   12.104   48.205   16.419   34.797   27.063   56.015   20.656   51.042   18.262   65.058   14.245 -14.01579 23.16074 
1 1 1  -34    7    9 o   93.230   10.542  107.719   22.136  149.626   34.005   76.903   29.160  106.998   14.215   73.866   17.492 33.13141 22.53947 
1 1 1  -34    7   10 o  114.491   10.192  161.347   26.471  181.542   41.470  147.461   34.388  116.023   16.019  105.807   14.563 10.21592 21.64908 
1 1 1  -34    8    1 o   98.518   13.175  120.404   29.009   0.0000   0.0000  120.404   29.009  ?   ?    98.518   13.175 0.000000 13.17454 
1 1 1  -34    8    4 o   41.913   15.588   19.174   19.998   0.0000   0.0000   19.174   19.998  ?   ?    41.913   15.588 0.000000 15.58766 
1 1 1  -34    8    5 o   79.679   15.056   82.535   26.494   0.0000   0.0000   82.535   26.494  ?   ?    79.679   15.056 0.000000 15.05605 
1 1 1  -34    8    6 o   32.493   13.770   3.8724   17.766   0.0000   0.0000   3.8724   17.766  ?   ?    32.493   13.770 0.000000 13.77006 
1 1 1  -34    8    7 o   54.047   16.439   39.671   22.180   0.0000   0.0000   39.671   22.180  ?   ?    54.047   16.439 0.000000 16.43931 
1 1 1  -34    8    8 o   44.176   13.160   25.317   14.322  -4.8780   24.263   41.466   17.743   33.442   15.056   55.956   13.896 -22.51414 20.48852 
1 1 1  -34    8    9 o   48.889   13.725   31.606   16.010   7.0497   25.135   48.371   20.768   37.937   16.237   59.766   15.142 -21.82900 22.20223 
1 1 1  -34    9    3 o   73.074   15.153   69.182   24.550   0.0000   0.0000   69.182   24.550  ?   ?    73.074   15.153 0.000000 15.15304 
1 1 1  -34    9    4 o   37.495   14.738   12.486   18.542   0.0000   0.0000   12.486   18.542  ?   ?    37.495   14.738 0.000000 14.73762 
1 1 1  -34    9    5 o   19.738   9.4093 -14.2369   11.795   0.0000   0.0000 -14.2369   11.795  ?   ?    19.738   9.4093 0.000000 9.409254 
1 1 1  -34    9    6 o   67.021   15.975   60.459   24.195   0.0000   0.0000   60.459   24.195  ?   ?    67.021   15.975 0.000000 15.97475 
1 1 1  -34    9    7 o   22.467   10.142  -4.5650   11.095 -13.3548   20.225  -0.7816   13.270   28.066   13.043   26.485   11.565 1.581463 17.43167 
1 1 1  -34    9    8 o   39.848   13.461   19.632   14.598   38.413   27.171   12.011   17.308   52.991   18.353   36.048   14.217 16.94300 23.21534 
1 1 1  -34    9    9 o   29.285   12.123   4.6955   13.286   34.595   24.178  -8.2390   15.902   50.710   17.322   25.882   11.861 24.82729 20.99332 
1 1 1  -34   10    2 f  165.861   12.278  336.647   46.355   0.0000   0.0000  336.647   46.355  ?   ?   165.861   12.278 0.000000 12.27843 
1 1 1  -34   10    3 o   37.151   14.548   12.268   18.012   0.0000   0.0000   12.268   18.012  ?   ?    37.151   14.548 0.000000 14.54844 
1 1 1  -34   10    4 o   43.732   15.498   22.756   19.448   0.0000   0.0000   22.756   19.448  ?   ?    43.732   15.498 0.000000 15.49812 
1 1 1  -34   10    5 o   55.399   16.108   41.119   21.677   0.0000   0.0000   41.119   21.677  ?   ?    55.399   16.108 0.000000 16.10819 
1 1 1  -34   10    6 o   24.905   11.135  -3.8111   13.019   0.0000   0.0000  -3.8111   13.019  ?   ?    24.905   11.135 0.000000 11.13498 
1 1 1  -34   10    7 f   30.267   12.240   6.4530   13.154  -2.9043   21.983   11.672   16.418   32.673   14.548   35.453   13.888 -2.780361 20.11234 
1 1 1  -34   10    8 f   29.750   11.911   6.6562   12.325   15.922   21.943   2.3853   14.898   40.377   15.982   29.442   12.548 10.93541 20.31947 
1 1 1  -34   11    1 o  132.671   12.253  215.491   36.845   0.0000   0.0000  215.491   36.845  ?   ?   132.671   12.253 0.000000 12.25289 
1 1 1  -34   11    2 o   60.330   15.594   47.685   21.722   0.0000   0.0000   47.685   21.722  ?   ?    60.330   15.594 0.000000 15.59375 
1 1 1  -34   11    3 o   64.209   15.425   54.161   22.420   0.0000   0.0000   54.161   22.420  ?   ?    64.209   15.425 0.000000 15.42473 
1 1 1  -34   11    4 o   41.717   15.281   19.799   19.092   0.0000   0.0000   19.799   19.092  ?   ?    41.717   15.281 0.000000 15.28057 
1 1 1  -34   11    5 o   31.121   12.747   5.9923   14.487   0.0000   0.0000   5.9923   14.487  ?   ?    31.121   12.747 0.000000 12.74722 
1 1 1  -34   11    6 o   67.874   10.906   57.370   16.394   18.095   26.815   80.815   20.718   43.509   17.517   80.421   11.570 -36.91236 20.99346 
1 1 1  -34   11    7 o   35.204   12.853   13.600   13.491   27.441   26.086   8.5467   15.762   47.529   17.778   33.346   13.429 14.18282 22.27959 
1 1 1  -34   12    1 o   58.378   15.603   44.532   21.282   0.0000   0.0000   44.532   21.282  ?   ?    58.378   15.603 0.000000 15.60311 
1 1 1  -34   12    2 o   41.076   15.073   18.635   18.591   0.0000   0.0000   18.635   18.591  ?   ?    41.076   15.073 0.000000 15.07314 
1 1 1  -34   12    3 o   25.550   11.669  -7.9987   15.224   0.0000   0.0000  -7.9987   15.224  ?   ?    25.550   11.669 0.000000 11.66938 
1 1 1  -34   12    4 o   49.860   14.783   32.482   18.106   0.0000   0.0000   32.482   18.106  ?   ?    49.860   14.783 0.000000 14.78318 
1 1 1  -34   12    5 o   70.914   10.792   62.312   16.992   81.362   27.835   50.996   21.453   78.023   16.096   61.887   15.227 16.13646 22.15733 
1 1 1  -34   12    6 o   38.285   13.103   17.554   13.836   28.021   21.969   10.673   17.812   47.097   16.490   35.817   14.326 11.27972 21.84432 
1 1 1  -34   13    1 o   43.759   15.303   22.769   18.915   0.0000   0.0000   22.769   18.915  ?   ?    43.759   15.303 0.000000 15.30303 
1 1 1  -34   13    2 o   54.515   12.893   38.019   15.858   52.911   24.586   27.410   20.751   62.765   16.769   46.906   16.047 15.85925 23.20954 
1 1 1  -34   13    3 o   38.409   13.196   17.452   14.037   10.107   21.761   22.687   18.370   37.969   15.595   43.288   15.085 -5.318996 21.69718 
1 1 1  -34   13    4 f   37.027   13.035   15.818   13.739   23.510   22.346   11.143   17.420   44.772   16.509   35.919   14.233 8.852444 21.79740 
1 1 1  -34   13    5 o   16.504   8.1691 -25.3429   11.497   12.500   22.187 -39.2347   13.443   39.161   15.874   16.137   8.1137 23.02403 17.82751 
1 1 1  -34   14    1 o   83.329   10.523   84.748   19.654   61.570   31.351   99.753   25.226   66.540   19.379   89.354   12.670 -22.81304 23.15331 
1 1 1  -34   14    2 o   54.475   13.418   38.293   16.645   25.533   24.551   49.149   22.645   46.679   17.288   60.699   16.036 -14.01935 23.58050 
1 1 1  -34   14    3 o   66.977   11.439   56.000   16.933   53.095   26.700   57.954   21.902   62.175   17.817   66.511   14.751 -4.335747 23.13048 
1 1 1  -34   14    4 f   43.773   13.271   24.351   14.470   28.634   23.314   21.667   18.456   47.910   16.970   42.618   15.098 5.292835 22.71412 
1 1 1  -34   15    1 o   35.834   12.960   14.047   13.672  -9.9751   21.342   30.767   17.806   30.226   13.809   48.799   14.706 -18.57318 20.17309 
1 1 1  -34   15    2 f   51.599   13.206   34.303   15.684   17.576   27.012   42.810   19.264   43.792   17.599   57.146   14.641 -13.35414 22.89279 
1 1 1  -34   15    3 o   54.330   12.584   37.719   15.364   23.621   24.291   47.122   19.837   45.584   17.133   59.997   14.570 -14.41373 22.49050 
1 1 1  -34   16    1 o   84.879   10.980   88.479   20.864   92.304   31.689   85.552   27.721   82.980   17.223   80.909   15.510 2.071205 23.17731 
1 1 1  -34   16    2 o   74.409   11.507   68.708   18.996   85.551   27.433   53.193   26.330   81.016   15.332   62.526   17.619 18.49017 23.35560 
1 1 1  -33  -35    1 o   28.376   14.288   34.200   42.492   0.0000   0.0000   34.200   42.492  ?   ?    28.376   14.288 0.000000 14.28810 
1 1 1  -33  -34    1 o   27.916   14.057   10.398   41.141   0.0000   0.0000   10.398   41.141  ?   ?    27.916   14.057 0.000000 14.05703 
1 1 1  -33  -34    2 o   25.526   12.832  -5.3039   33.541   0.0000   0.0000  -5.3039   33.541  ?   ?    25.526   12.832 0.000000 12.83202 
1 1 1  -33  -33    1 o   28.155   14.149  -1.0128   40.618   0.0000   0.0000  -1.0128   40.618  ?   ?    28.155   14.149 0.000000 14.14941 
1 1 1  -33  -33    2 f   36.592   17.706   85.732   45.484   0.0000   0.0000   85.732   45.484  ?   ?    36.592   17.706 0.000000 17.70629 
1 1 1  -33  -33    3 o   33.845   16.637   69.587   44.920   0.0000   0.0000   69.587   44.920  ?   ?    33.845   16.637 0.000000 16.63692 
1 1 1  -33  -32    1 o   29.961   12.610   15.159   14.731   0.0000   0.0000   15.159   14.731  ?   ?    29.961   12.610 0.000000 12.60963 
1 1 1  -33  -32    2 o   25.411   12.883 -38.1691   38.254   0.0000   0.0000 -38.1691   38.254  ?   ?    25.411   12.883 0.000000 12.88322 
1 1 1  -33  -32    3 o   40.009   18.472   82.203   39.588   0.0000   0.0000   82.203   39.588  ?   ?    40.009   18.472 0.000000 18.47192 
1 1 1  -33  -32    4 o   24.268   12.366 -45.1290   38.630   0.0000   0.0000 -45.1290   38.630  ?   ?    24.268   12.366 0.000000 12.36605 
1 1 1  -33  -31    1 o   28.888   12.204   11.459   13.881   0.0000   0.0000   11.459   13.881  ?   ?    28.888   12.204 0.000000 12.20360 
1 1 1  -33  -31    2 o   52.057   12.821   46.403   15.198   0.0000   0.0000   46.403   15.198  ?   ?    52.057   12.821 0.000000 12.82098 
1 1 1  -33  -31    3 o   30.223   15.035   5.0025   40.857   0.0000   0.0000   5.0025   40.857  ?   ?    30.223   15.035 0.000000 15.03500 
1 1 1  -33  -31    4 o   29.399   14.677   4.0954   40.415   0.0000   0.0000   4.0954   40.415  ?   ?    29.399   14.677 0.000000 14.67709 
1 1 1  -33  -31    5 o   31.401   15.552   28.248   41.894   0.0000   0.0000   28.248   41.894  ?   ?    31.401   15.552 0.000000 15.55225 
1 1 1  -33  -30    1 o   18.338   8.9996 -18.1675   12.977   0.0000   0.0000 -18.1675   12.977  ?   ?    18.338   8.9996 0.000000 8.999643 
1 1 1  -33  -30    2 o   27.038   13.343 -19.1459   29.848   0.0000   0.0000 -19.1459   29.848  ?   ?    27.038   13.343 0.000000 13.34284 
1 1 1  -33  -30    3 o   38.584   13.304   27.064   14.273   0.0000   0.0000   27.064   14.273  ?   ?    38.584   13.304 0.000000 13.30447 
1 1 1  -33  -30    4 o   26.445   13.349 -36.9025   38.384   0.0000   0.0000 -36.9025   38.384  ?   ?    26.445   13.349 0.000000 13.34865 
1 1 1  -33  -30    5 o   28.285   14.196 -13.2792   40.209   0.0000   0.0000 -13.2792   40.209  ?   ?    28.285   14.196 0.000000 14.19571 
1 1 1  -33  -30    6 o   32.096   15.853   28.202   42.458   0.0000   0.0000   28.202   42.458  ?   ?    32.096   15.853 0.000000 15.85286 
1 1 1  -33  -29    1 o   40.968   18.907   39.475   41.420   0.0000   0.0000   39.475   41.420  ?   ?    40.968   18.907 0.000000 18.90733 
1 1 1  -33  -29    2 o   22.717   10.305  -0.7631   11.620   0.0000   0.0000  -0.7631   11.620  ?   ?    22.717   10.305 0.000000 10.30501 
1 1 1  -33  -29    3 o   44.878   20.198   72.577   43.628   0.0000   0.0000   72.577   43.628  ?   ?    44.878   20.198 0.000000 20.19847 
1 1 1  -33  -29    4 o   35.479   12.628   21.369   12.923   0.0000   0.0000   21.369   12.923  ?   ?    35.479   12.628 0.000000 12.62756 
1 1 1  -33  -29    6 o   32.475   15.960   20.369   41.260   0.0000   0.0000   20.369   41.260  ?   ?    32.475   15.960 0.000000 15.95982 
1 1 1  -33  -29    7 f   29.484   14.742  -2.0887   41.491   0.0000   0.0000  -2.0887   41.491  ?   ?    29.484   14.742 0.000000 14.74244 
1 1 1  -33  -28    1 o   33.725   14.729   12.342   21.531 -11.3944   25.696   68.285   39.448   28.794   13.770   51.597   21.073 -22.80379 25.17303 
1 1 1  -33  -28    2 o   35.019   15.088   16.986   21.972  -0.0000   25.990   59.543   41.138   30.967   14.520   46.800   20.401 -15.83329 25.04021 
1 1 1  -33  -28    3 o   23.366   10.552  -0.3110   12.021   0.0000   0.0000  -0.3110   12.021  ?   ?    23.366   10.552 0.000000 10.55156 
1 1 1  -33  -28    4 o   36.885   17.565   25.764   40.883   0.0000   0.0000   25.764   40.883  ?   ?    36.885   17.565 0.000000 17.56498 
1 1 1  -33  -28    5 o   31.547   12.373   15.340   13.045   0.0000   0.0000   15.340   13.045  ?   ?    31.547   12.373 0.000000 12.37294 
1 1 1  -33  -28    6 f   37.448   17.911   44.848   43.505   0.0000   0.0000   44.848   43.505  ?   ?    37.448   17.911 0.000000 17.91138 
1 1 1  -33  -28    7 o   30.291   15.060  -3.0582   40.766   0.0000   0.0000  -3.0582   40.766  ?   ?    30.291   15.060 0.000000 15.06035 
1 1 1  -33  -28    8 o   25.294   12.824 -48.1218   37.917   0.0000   0.0000 -48.1218   37.917  ?   ?    25.294   12.824 0.000000 12.82415 
1 1 1  -33  -27    1 o   23.521   11.402 -20.5047   19.077 -32.9019   22.236   14.063   37.130   23.395   11.539   38.644   17.858 -15.24931 21.26228 
1 1 1  -33  -27    2 o   25.918   12.278 -10.3742   19.466 -15.4799   22.748   3.5889   37.619   26.683   12.813   35.957   17.044 -9.273594 21.32245 
1 1 1  -33  -27    3 o   26.675   12.569  -7.2388   19.903 -14.9148   23.130   14.658   39.065   26.664   12.833   37.401   17.619 -10.73698 21.79770 
1 1 1  -33  -27    4 o   24.722   11.394  -2.5633   14.970   0.0000   0.0000  -2.5633   14.970  ?   ?    24.722   11.394 0.000000 11.39434 
1 1 1  -33  -27    5 o   22.310   10.426  -5.1874   13.213   0.0000   0.0000  -5.1874   13.213  ?   ?    22.310   10.426 0.000000 10.42555 
1 1 1  -33  -27    6 o   58.262   13.493   56.064   17.666   0.0000   0.0000   56.064   17.666  ?   ?    58.262   13.493 0.000000 13.49274 
1 1 1  -33  -27    7 o   58.012   23.722  147.811   50.069   0.0000   0.0000  147.811   50.069  ?   ?    58.012   23.722 0.000000 23.72240 
1 1 1  -33  -27    8 o   29.920   14.877  -9.2000   39.821   0.0000   0.0000  -9.2000   39.821  ?   ?    29.920   14.877 0.000000 14.87745 
1 1 1  -33  -27    9 o   34.096   16.572   29.317   41.026   0.0000   0.0000   29.317   41.026  ?   ?    34.096   16.572 0.000000 16.57237 
1 1 1  -33  -26    1 o   41.841   17.122   26.174   26.109   26.174   26.109   0.0000   0.0000   41.841   17.122  ?   ?  0.000000 17.12242 
1 1 1  -33  -26    2 o   41.571   15.737   27.163   20.575   16.089   26.253   44.797   33.128   37.430   16.307   47.954   19.412 -10.52361 25.35253 
1 1 1  -33  -26    3 o   38.574   15.750   22.231   22.028   7.3561   26.084   59.220   41.132   34.101   15.457   49.932   21.046 -15.83104 26.11235 
1 1 1  -33  -26    4 o   35.133   15.089   15.700   21.842   5.8224   25.851   40.343   40.832   32.989   15.119   43.418   19.541 -10.42862 24.70721 
1 1 1  -33  -26    5 o   23.736   10.573   0.7011   11.626   0.0000   0.0000   0.7011   11.626  ?   ?    23.736   10.573 0.000000 10.57321 
1 1 1  -33  -26    6 o   18.575   8.8163  -8.1630   10.132   0.0000   0.0000  -8.1630   10.132  ?   ?    18.575   8.8163 0.000000 8.816296 
1 1 1  -33  -26    7 o   52.309   13.172   44.640   15.783   0.0000   0.0000   44.640   15.783  ?   ?    52.309   13.172 0.000000 13.17167 
1 1 1  -33  -26    8 o   37.625   17.872   38.096   41.796   0.0000   0.0000   38.096   41.796  ?   ?    37.625   17.872 0.000000 17.87213 
1 1 1  -33  -26   10 o   34.602   16.819   30.516   42.253   0.0000   0.0000   30.516   42.253  ?   ?    34.602   16.819 0.000000 16.81853 
1 1 1  -33  -25    1 o   76.499   18.718   96.630   32.552   96.630   32.552   0.0000   0.0000   76.499   18.718  ?   ?  0.000000 18.71778 
1 1 1  -33  -25    2 o   83.803   14.546  102.764   26.931   84.382   33.578  135.912   45.091   67.840   20.136   82.405   22.998 -14.56472 30.56772 
1 1 1  -33  -25    3 o   64.630   16.349   67.315   24.235   79.181   29.579   43.078   42.274   67.029   18.597   47.038   20.589 19.99075 27.74428 
1 1 1  -33  -25    4 o   51.039   16.654   44.949   22.390   53.398   26.748   25.166   40.928   53.531   18.220   41.627   19.058 11.90370 26.36639 
1 1 1  -33  -25    5 f   72.929   15.493   85.859   25.102  105.432   30.533   45.038   44.093   77.745   17.549   44.719   20.200 33.02552 26.75849 
1 1 1  -33  -25    6 o   38.904   18.202   23.510   40.468   0.0000   0.0000   23.510   40.468  ?   ?    38.904   18.202 0.000000 18.20174 
1 1 1  -33  -25    7 f   55.070   14.043   49.734   17.781   0.0000   0.0000   49.734   17.781  ?   ?    55.070   14.043 0.000000 14.04312 
1 1 1  -33  -25    8 o   38.929   14.106   26.573   16.208   0.0000   0.0000   26.573   16.208  ?   ?    38.929   14.106 0.000000 14.10618 
1 1 1  -33  -25    9 o   34.269   16.626   14.113   40.779   0.0000   0.0000   14.113   40.779  ?   ?    34.269   16.626 0.000000 16.62567 
1 1 1  -33  -25   10 o   27.453   13.800 -38.2249   38.758   0.0000   0.0000 -38.2249   38.758  ?   ?    27.453   13.800 0.000000 13.80005 
1 1 1  -33  -24    1 o   28.853   13.619 -14.8142   23.545 -14.8142   23.545   0.0000   0.0000   28.853   13.619  ?   ?  0.000000 13.61872 
1 1 1  -33  -24    2 o   43.049   17.328   26.050   26.230   26.050   26.230   0.0000   0.0000   43.049   17.328  ?   ?  0.000000 17.32770 
1 1 1  -33  -24    3 o   49.666   21.056   46.523   41.565   0.0000   0.0000   46.523   41.565  ?   ?    49.666   21.056 0.000000 21.05568 
1 1 1  -33  -24    4 o   43.877   16.155   30.519   21.385   49.599   25.205 -18.5062   40.403   53.532   17.681   34.645   16.745 18.88707 24.35193 
1 1 1  -33  -24    5 o   43.347   16.243   30.901   21.795   39.714   25.813   9.0170   40.676   47.091   17.670   38.590   18.116 8.501034 25.30681 
1 1 1  -33  -24    6 o   43.688   16.097   32.932   21.237   11.808   27.264   65.522   33.864   35.418   15.952   54.282   20.265 -18.86411 25.79041 
1 1 1  -33  -24    7 o   40.747   18.291   31.180   35.513   0.0000   0.0000   31.180   35.513  ?   ?    40.747   18.291 0.000000 18.29099 
1 1 1  -33  -24    8 o   26.134   11.820   1.0968   15.151   0.0000   0.0000   1.0968   15.151  ?   ?    26.134   11.820 0.000000 11.81955 
1 1 1  -33  -24    9 o   28.864   12.297   9.0614   14.299   0.0000   0.0000   9.0614   14.299  ?   ?    28.864   12.297 0.000000 12.29741 
1 1 1  -33  -24   10 o   39.984   18.736   46.710   43.164   0.0000   0.0000   46.710   43.164  ?   ?    39.984   18.736 0.000000 18.73635 
1 1 1  -33  -23    1 o   75.056   12.416   74.664   20.617   67.416   30.680   80.632   27.840   64.897   19.244   74.047   16.789 -9.150200 25.53819 
1 1 1  -33  -23    3 o   45.120   17.603   30.198   26.287   30.198   26.287   0.0000   0.0000   45.120   17.603  ?   ?  0.000000 17.60272 
1 1 1  -33  -23    4 o   57.126   16.049   50.845   21.882   54.839   28.328   44.936   34.455   56.186   18.750   50.061   19.958 6.124672 27.38399 
1 1 1  -33  -23    5 o   99.577   12.151  136.251   27.163  145.923   35.711  122.972   41.842   96.482   16.753   78.956   22.197 17.52603 27.80944 
1 1 1  -33  -23    6 o   56.361   17.041   54.433   23.882   50.929   29.140   61.602   41.682   51.626   18.883   51.807   21.461 -0.1813545 28.58604 
1 1 1  -33  -23    7 o   34.125   16.456  -9.2795   38.471   0.0000   0.0000  -9.2795   38.471  ?   ?    34.125   16.456 0.000000 16.45615 
1 1 1  -33  -23    8 o   36.811   17.471   10.460   39.777   0.0000   0.0000   10.460   39.777  ?   ?    36.811   17.471 0.000000 17.47112 
1 1 1  -33  -23    9 o   32.993   12.994   15.609   14.440   0.0000   0.0000   15.609   14.440  ?   ?    32.993   12.994 0.000000 12.99423 
1 1 1  -33  -23   11 o   47.892   21.089   82.997   44.962   0.0000   0.0000   82.997   44.962  ?   ?    47.892   21.089 0.000000 21.08906 
1 1 1  -33  -23   12 o   32.443   15.915   3.1542   40.436   0.0000   0.0000   3.1542   40.436  ?   ?    32.443   15.915 0.000000 15.91493 
1 1 1  -33  -22    1 o  114.723   10.078  164.043   26.235  143.366   38.302  182.317   36.009   99.918   17.351  117.236   13.653 -17.31804 22.07865 
1 1 1  -33  -22    2 o   54.879   15.412   43.289   20.183   31.985   28.328   54.942   28.762   47.547   18.349   59.047   18.842 -11.50002 26.30031 
1 1 1  -33  -22    3 o   61.510   19.008   61.641   29.505   61.641   29.505   0.0000   0.0000   61.510   19.008  ?   ?  0.000000 19.00838 
1 1 1  -33  -22    4 o   35.322   15.474   7.2132   23.929   7.2132   23.929   0.0000   0.0000   35.322   15.474  ?   ?  0.000000 15.47448 
1 1 1  -33  -22    5 o   74.810   12.876   77.551   21.286  100.930   31.238   57.286   29.084   79.876   17.541   57.342   18.995 22.53424 25.85490 
1 1 1  -33  -22    6 f  119.005   11.107  188.824   29.950  155.683   38.049  242.805   48.560   98.795   17.437  122.959   17.740 -24.16338 24.87485 
1 1 1  -33  -22    7 o   27.089   12.689  -8.2305   19.771  -9.2854   23.243  -5.4692   37.604   28.845   13.589   35.357   16.840 -6.512026 21.63881 
1 1 1  -33  -22    8 o   31.895   14.316   5.6232   21.752   22.415   26.511 -28.9694   38.051   38.908   16.665   31.265   15.357 7.643045 22.66184 
1 1 1  -33  -22   10 o   50.821   12.682   39.737   14.727   0.0000   0.0000   39.737   14.727  ?   ?    50.821   12.682 0.000000 12.68241 
1 1 1  -33  -22   11 o   38.362   18.114   28.254   41.723   0.0000   0.0000   28.254   41.723  ?   ?    38.362   18.114 0.000000 18.11375 
1 1 1  -33  -22   12 o   30.985   15.045  -5.1786   33.588   0.0000   0.0000  -5.1786   33.588  ?   ?    30.985   15.045 0.000000 15.04527 
1 1 1  -33  -22   13 o   35.904   17.225   27.670   40.899   0.0000   0.0000   27.670   40.899  ?   ?    35.904   17.225 0.000000 17.22463 
1 1 1  -33  -21    1 o   93.391   11.622  110.815   24.346  139.020   34.555   83.015   34.306  101.299   15.362   73.809   19.847 27.49025 25.09773 
1 1 1  -33  -21    2 o   54.651   14.433   41.223   18.348   56.693   24.286   20.652   28.005   62.663   16.632   43.386   17.741 19.27731 24.31816 
1 1 1  -33  -21    3 o   27.487   13.058 -18.8833   22.326 -18.8833   22.326   0.0000   0.0000   27.487   13.058  ?   ?  0.000000 13.05841 
1 1 1  -33  -21    4 o   77.822   18.424   94.124   32.356   94.124   32.356   0.0000   0.0000   77.822   18.424  ?   ?  0.000000 18.42360 
1 1 1  -33  -21    5 o   41.163   16.879   21.049   25.435   21.049   25.435   0.0000   0.0000   41.163   16.879  ?   ?  0.000000 16.87869 
1 1 1  -33  -21    6 o   28.090   12.615  -1.1289   16.914   3.2917   23.237  -6.1099   24.667   33.289   14.880   31.265   14.486 2.024319 20.76691 
1 1 1  -33  -21    7 o   56.837   15.217   49.756   20.221   46.094   28.044   53.721   29.183   50.940   18.541   54.354   19.008 -3.413967 26.55333 
1 1 1  -33  -21    8 o   36.850   15.233   17.633   20.939   6.8407   25.976   37.656   35.382   34.399   15.525   45.228   19.309 -10.82856 24.77583 
1 1 1  -33  -21    9 o   32.509   14.277   8.7829   20.481   22.730   24.204 -26.3867   38.436   38.800   16.236   31.720   15.551 7.079348 22.48180 
1 1 1  -33  -21   10 o   46.062   19.437   48.364   35.148   0.0000   0.0000   48.364   35.148  ?   ?    46.062   19.437 0.000000 19.43695 
1 1 1  -33  -21   11 o   53.226   14.131   46.147   17.528   0.0000   0.0000   46.147   17.528  ?   ?    53.226   14.131 0.000000 14.13055 
1 1 1  -33  -21   12 o   35.411   16.913   11.222   38.497   0.0000   0.0000   11.222   38.497  ?   ?    35.411   16.913 0.000000 16.91334 
1 1 1  -33  -21   13 o   37.689   17.853   30.398   41.140   0.0000   0.0000   30.398   41.140  ?   ?    37.689   17.853 0.000000 17.85271 
1 1 1  -33  -21   14 o   38.019   17.343   37.713   33.493   0.0000   0.0000   37.713   33.493  ?   ?    38.019   17.343 0.000000 17.34282 
1 1 1  -33  -20    1 o   35.133   14.397   9.3471   18.491   19.174   26.484   0.0004   25.829   43.217   17.406   35.761   15.854 7.455822 23.54404 
1 1 1  -33  -20    2 o  112.951   10.133  157.817   25.959  171.299   38.345  146.410   35.270  112.841   15.210  104.249   15.206 8.591942 21.50732 
1 1 1  -33  -20    3 o  141.279   9.8690  247.097   31.762  257.865   44.669  236.086   45.173  139.023   14.216  131.642   15.250 7.381088 20.84863 
1 1 1  -33  -20    4 o   30.270   14.072 -11.1256   23.574 -11.1256   23.574   0.0000   0.0000   30.270   14.072  ?   ?  0.000000 14.07193 
1 1 1  -33  -20    5 o   59.524   18.902   57.261   28.976   57.261   28.976   0.0000   0.0000   59.524   18.902  ?   ?  0.000000 18.90210 
1 1 1  -33  -20    6 o   24.719   11.979 -25.3977   21.019 -25.3977   21.019   0.0000   0.0000   24.719   11.979  ?   ?  0.000000 11.97895 
1 1 1  -33  -20    7 o   85.472   12.379   99.517   23.549  110.869   32.548   87.047   34.115   84.077   17.458   70.124   20.153 13.95308 26.66376 
1 1 1  -33  -20    8 f   55.482   15.356   47.893   20.195   29.739   27.963   67.687   29.198   43.495   17.750   61.636   18.884 -18.14083 25.91689 
1 1 1  -33  -20    9 o   64.869   14.692   64.419   21.340   44.259   29.620   86.175   30.771   48.399   18.740   69.143   18.884 -20.74321 26.60438 
1 1 1  -33  -20   10 o   36.804   16.767   13.323   31.175   0.0000   0.0000   13.323   31.175  ?   ?    36.804   16.767 0.000000 16.76673 
1 1 1  -33  -20   11 o   39.203   13.806   24.299   15.414   0.0000   0.0000   24.299   15.414  ?   ?    39.203   13.806 0.000000 13.80642 
1 1 1  -33  -20   12 o   52.604   21.888   82.378   43.627   0.0000   0.0000   82.378   43.627  ?   ?    52.604   21.888 0.000000 21.88816 
1 1 1  -33  -20   13 o   42.585   19.406   48.537   41.802   0.0000   0.0000   48.537   41.802  ?   ?    42.585   19.406 0.000000 19.40613 
1 1 1  -33  -20   14 o   29.760   14.396  -5.3094   30.016   0.0000   0.0000  -5.3094   30.016  ?   ?    29.760   14.396 0.000000 14.39614 
1 1 1  -33  -19    1 f   53.465   18.856   38.939   28.759   0.0000   0.0000   38.939   28.759  ?   ?    53.465   18.856 0.000000 18.85568 
1 1 1  -33  -19    2 o   99.540   11.180  123.797   25.070  163.275   35.599   84.950   35.313  111.786   14.212   75.431   20.071 36.35481 24.59329 
1 1 1  -33  -19    3 o   84.441   12.261   91.587   23.040   44.037   32.539  139.399   32.629   54.812   19.969  102.634   14.252 -47.82224 24.53306 
1 1 1  -33  -19    4 o   87.185   11.439   97.148   22.311  102.313   33.554   93.056   29.872   83.503   18.055   80.887   16.664 2.616493 24.57012 
1 1 1  -33  -19    5 o   86.532   17.486  110.183   33.493  110.183   33.493   0.0000   0.0000   86.532   17.486  ?   ?  0.000000 17.48639 
1 1 1  -33  -19    6 o   64.929   18.863   67.796   29.737   67.796   29.737   0.0000   0.0000   64.929   18.863  ?   ?  0.000000 18.86320 
1 1 1  -33  -19    7 o   66.061   18.978   72.256   30.256   72.256   30.256   0.0000   0.0000   66.061   18.978  ?   ?  0.000000 18.97754 
1 1 1  -33  -19    8 o   44.047   14.568   28.628   17.110   10.151   26.596   41.676   22.349   36.806   16.213   51.114   16.636 -14.30789 23.22959 
1 1 1  -33  -19    9 o   67.030   19.654   81.978   32.153   0.0000   0.0000   81.978   32.153  ?   ?    67.030   19.654 0.000000 19.65443 
1 1 1  -33  -19   10 o   56.913   15.380   51.784   20.539   51.182   28.699   52.416   29.407   51.704   18.766   52.004   18.978 -0.3003502 26.68890 
1 1 1  -33  -19   11 o   34.514   14.368   14.968   18.811  -9.0414   28.426   33.673   25.090   30.803   14.662   43.407   17.118 -12.60374 22.53922 
1 1 1  -33  -19   12 o   23.252   9.8414   3.2739   9.0552   0.0000   0.0000   3.2739   9.0552  ?   ?    23.252   9.8414 0.000000 9.841369 
1 1 1  -33  -19   13 o   37.316   11.629   20.667   11.017   0.0000   0.0000   20.667   11.017  ?   ?    37.316   11.629 0.000000 11.62878 
1 1 1  -33  -19   14 o   48.325   19.766   62.807   34.774   0.0000   0.0000   62.807   34.774  ?   ?    48.325   19.766 0.000000 19.76642 
1 1 1  -33  -19   15 o   25.756   12.491 -12.9279   22.962   0.0000   0.0000 -12.9279   22.962  ?   ?    25.756   12.491 0.000000 12.49092 
1 1 1  -33  -18    1 o   64.331   17.377   56.860   26.227   0.0000   0.0000   56.860   26.227  ?   ?    64.331   17.377 0.000000 17.37720 
1 1 1  -33  -18    2 o   69.451   12.623   61.783   19.357   46.112   27.992   76.145   26.797   57.233   18.617   75.024   16.065 -17.79057 24.59054 
1 1 1  -33  -18    3 o   37.693   14.747   14.275   18.492 -19.5536   26.215   47.783   26.090   30.696   14.452   57.890   17.872 -27.19337 22.98421 
1 1 1  -33  -18    4 o   46.639   15.245   29.378   18.758   27.051   26.981   31.555   26.096   46.383   17.906   48.409   17.842 -2.026562 25.27766 
1 1 1  -33  -18    5 o   88.891   11.858  101.819   23.561   96.026   33.472  107.508   33.170   80.129   18.583   86.277   17.372 -6.147423 25.43906 
1 1 1  -33  -18    6 o   58.587   18.693   53.803   28.311   53.803   28.311   0.0000   0.0000   58.587   18.693  ?   ?  0.000000 18.69309 
1 1 1  -33  -18    7 o   68.229   18.837   74.581   30.430   74.581   30.430   0.0000   0.0000   68.229   18.837  ?   ?  0.000000 18.83714 
1 1 1  -33  -18    8 o   58.813   19.071   58.569   29.385   0.0000   0.0000   58.569   29.385  ?   ?    58.813   19.071 0.000000 19.07058 
1 1 1  -33  -18    9 o   28.092   12.628  -0.9659   16.996  -6.8789   24.550   4.4768   23.554   30.833   14.342   33.630   15.011 -2.797102 20.76109 
1 1 1  -33  -18   10 o   33.268   13.915   11.154   17.769   47.427   24.583 -28.5351   25.714   52.503   17.465   26.578   12.963 25.92490 21.75051 
1 1 1  -33  -18   11 o   26.658   12.002  -0.3936   15.418  -6.2931   23.943   3.7860   20.153   29.808   13.963   30.901   13.832 -1.093468 19.65464 
1 1 1  -33  -18   12 o   48.520   16.362   41.180   21.568  -6.4558   28.877  101.275   32.434   31.532   14.942   73.819   19.041 -42.28696 24.20431 
1 1 1  -33  -18   13 o   58.023   10.929   47.098   14.004   0.0000   0.0000   47.098   14.004  ?   ?    58.023   10.929 0.000000 10.92855 
1 1 1  -33  -18   14 o   57.479   21.161   84.586   36.688   0.0000   0.0000   84.586   36.688  ?   ?    57.479   21.161 0.000000 21.16075 
1 1 1  -33  -18   15 o   29.019   14.041  -9.5599   28.590   0.0000   0.0000  -9.5599   28.590  ?   ?    29.019   14.041 0.000000 14.04090 
1 1 1  -33  -18   16 o   23.563   11.567 -20.7886   21.483   0.0000   0.0000 -20.7886   21.483  ?   ?    23.563   11.567 0.000000 11.56703 
1 1 1  -33  -17    1 o   60.946   18.971   51.099   29.328   0.0000   0.0000   51.099   29.328  ?   ?    60.946   18.971 0.000000 18.97053 
1 1 1  -33  -17    2 o   32.262   13.311   6.1559   15.946   19.827   23.265  -5.9568   21.899   43.070   16.627   31.737   14.295 11.33298 21.92712 
1 1 1  -33  -17    3 o  191.121   9.3062  440.924   40.651  443.138   58.010  438.788   56.984  186.277   13.680  185.626   13.483 0.6502838 19.20743 
1 1 1  -33  -17    4 o   70.876   13.880   66.303   21.745   52.271   30.885   80.097   30.622   59.517   19.568   74.831   18.059 -15.31401 26.62724 
1 1 1  -33  -17    5 o   73.220   18.822   79.834   31.766   79.834   31.766   0.0000   0.0000   73.220   18.822  ?   ?  0.000000 18.82202 
1 1 1  -33  -17    6 o   43.007   15.085   24.543   18.389   4.8867   26.333   43.249   25.689   36.848   16.186   53.963   17.851 -17.11523 24.09620 
1 1 1  -33  -17    7 f  101.338   16.436  147.320   36.876  147.320   36.876   0.0000   0.0000  101.338   16.436  ?   ?  0.000000 16.43588 
1 1 1  -33  -17    8 o   53.638   18.601   46.317   27.914   46.317   27.914   0.0000   0.0000   53.638   18.601  ?   ?  0.000000 18.60053 
1 1 1  -33  -17    9 o   51.296   14.654   38.809   18.089   27.454   27.291   47.707   24.158   43.785   17.657   54.566   17.251 -10.78119 24.68522 
1 1 1  -33  -17   10 o   39.023   14.891   21.083   18.515   28.896   25.748   12.718   26.642   43.500   17.282   37.394   16.357 6.105541 23.79535 
1 1 1  -33  -17   11 o   52.135   16.077   44.344   21.120   69.848   28.450   13.037   31.521   62.709   18.515   38.070   17.149 24.63956 25.23634 
1 1 1  -33  -17   12 o   74.889   14.337   84.654   23.717   92.690   31.927   74.760   35.427   71.000   19.170   58.929   20.914 12.07143 28.37089 
1 1 1  -33  -17   13 o   36.570   14.971   18.691   19.970  -2.8276   26.421   47.365   30.499   31.434   14.707   48.330   18.930 -16.89555 23.97129 
1 1 1  -33  -17   14 o   42.762   12.948   28.231   13.780   0.0000   0.0000   28.231   13.780  ?   ?    42.762   12.948 0.000000 12.94759 
1 1 1  -33  -17   15 o   43.223   18.583   43.969   33.196   0.0000   0.0000   43.969   33.196  ?   ?    43.223   18.583 0.000000 18.58266 
1 1 1  -33  -17   16 o   35.096   16.213   18.341   30.567   0.0000   0.0000   18.341   30.567  ?   ?    35.096   16.213 0.000000 16.21339 
1 1 1  -33  -16    1 o   71.657   18.769   70.161   31.192   0.0000   0.0000   70.161   31.192  ?   ?    71.657   18.769 0.000000 18.76863 
1 1 1  -33  -16    2 o  151.164   13.913  288.245   47.673   0.0000   0.0000  288.245   47.673  ?   ?   151.164   13.913 0.000000 13.91310 
1 1 1  -33  -16    3 o   99.922   10.328  122.097   23.317  140.519   33.774  105.322   32.230  104.271   14.523   88.675   16.461 15.59562 21.95162 
1 1 1  -33  -16    5 o   45.561   14.664   27.521   17.395   24.102   22.847   32.235   26.830   44.297   16.623   49.164   18.097 -4.866959 24.57276 
1 1 1  -33  -16    6 o   46.170   15.307   28.909   18.886   31.932   26.449   25.764   26.977   48.403   17.941   45.572   17.817 2.830399 25.28446 
1 1 1  -33  -16    8 o   31.349   14.309  -5.0517   22.843  -5.0517   22.843   0.0000   0.0000   31.349   14.309  ?   ?  0.000000 14.30882 
1 1 1  -33  -16    9 o   53.606   15.175   42.298   19.486   48.009   27.499   36.539   27.615   54.290   18.475   48.471   18.257 5.818897 25.97395 
1 1 1  -33  -16   10 o   38.085   15.001   18.412   19.245   6.1204   26.088   33.086   28.504   35.514   15.828   46.021   18.216 -10.50750 24.13163 
1 1 1  -33  -16   11 o   57.148   15.859   51.376   21.508   25.907   28.944   82.786   32.142   42.268   17.725   67.975   19.570 -25.70749 26.40403 
1 1 1  -33  -16   12 o   41.678   15.595   26.925   20.076   30.184   26.754   22.726   30.373   43.084   17.444   40.599   17.615 2.485325 24.79056 
1 1 1  -33  -16   13 o   22.144   10.781 -21.9088   17.559 -38.4840   23.757  -1.9496   26.069   23.560   11.677   31.884   14.814 -8.323158 18.86231 
1 1 1  -33  -16   14 o   53.330   16.605   50.058   22.468   19.308   30.790   85.081   32.860   38.239   17.108   64.426   20.085 -26.18738 26.38342 
1 1 1  -33  -16   15 o   35.074   12.170   18.274   11.949   0.0000   0.0000   18.274   11.949  ?   ?    35.074   12.170 0.000000 12.16950 
1 1 1  -33  -16   16 o   64.489   21.731  107.423   38.043   0.0000   0.0000  107.423   38.043  ?   ?    64.489   21.731 0.000000 21.73126 
1 1 1  -33  -16   17 o   33.500   15.704   10.969   30.374   0.0000   0.0000   10.969   30.374  ?   ?    33.500   15.704 0.000000 15.70392 
1 1 1  -33  -15    1 o   57.710   17.620   43.808   25.448   0.0000   0.0000   43.808   25.448  ?   ?    57.710   17.620 0.000000 17.62026 
1 1 1  -33  -15    2 o   45.310   16.718   23.412   22.922   0.0000   0.0000   23.412   22.922  ?   ?    45.310   16.718 0.000000 16.71831 
1 1 1  -33  -15    4 o   72.733   12.289   67.039   19.761   49.342   25.800   92.154   30.735   59.621   17.639   82.418   16.837 -22.79698 24.38462 
1 1 1  -33  -15    5 o   52.312   18.798   37.365   28.711   0.0000   0.0000   37.365   28.711  ?   ?    52.312   18.798 0.000000 18.79845 
1 1 1  -33  -15    6 o   55.766   18.845   45.405   28.609   0.0000   0.0000   45.405   28.609  ?   ?    55.766   18.845 0.000000 18.84495 
1 1 1  -33  -15    7 o   53.369   14.344   39.160   17.924   20.821   27.791   52.220   23.453   43.483   17.714   60.283   16.495 -16.79967 24.20510 
1 1 1  -33  -15    8 o   98.763   18.002  143.962   39.257  143.962   39.257   0.0000   0.0000   98.763   18.002  ?   ?  0.000000 18.00191 
1 1 1  -33  -15    9 o   37.535   16.065   11.148   24.604   11.148   24.604   0.0000   0.0000   37.535   16.065  ?   ?  0.000000 16.06509 
1 1 1  -33  -15   10 o   43.771   15.506   27.722   19.466   24.478   26.141   31.759   29.165   42.690   17.257   46.073   18.364 -3.383461 25.20028 
1 1 1  -33  -15   11 o   46.925   15.861   34.022   20.266   17.850   26.878   55.330   30.853   39.494   16.844   55.440   19.532 -15.94576 25.79197 
1 1 1  -33  -15   12 o   28.774   13.030  -1.1649   18.486 -42.9148   25.186   47.594   27.218   24.136   11.972   51.863   18.339 -27.72688 21.90119 
1 1 1  -33  -15   13 o   98.742   12.818  137.765   28.331  155.392   40.617  121.062   39.537   94.343   19.428   79.076   21.326 15.26794 28.84821 
1 1 1  -33  -15   14 o  136.532   10.997  253.258   34.130  297.232   47.394  205.889   49.190  138.835   15.136  103.148   21.500 35.68695 26.29380 
1 1 1  -33  -15   15 o   62.681   21.420   91.833   36.974   0.0000   0.0000   91.833   36.974  ?   ?    62.681   21.420 0.000000 21.42026 
1 1 1  -33  -15   16 o   48.834   12.778   36.872   14.468   0.0000   0.0000   36.872   14.468  ?   ?    48.834   12.778 0.000000 12.77829 
1 1 1  -33  -15   17 o   36.741   16.758   21.631   31.258   0.0000   0.0000   21.631   31.258  ?   ?    36.741   16.758 0.000000 16.75764 
1 1 1  -33  -14    1 o   73.297   15.704   69.204   25.593   0.0000   0.0000   69.204   25.593  ?   ?    73.297   15.704 0.000000 15.70404 
1 1 1  -33  -14    3 o   42.007   17.255   13.344   26.641   0.0000   0.0000   13.344   26.641  ?   ?    42.007   17.255 0.000000 17.25512 
1 1 1  -33  -14    4 o   53.793   18.604   38.580   27.916   0.0000   0.0000   38.580   27.916  ?   ?    53.793   18.604 0.000000 18.60393 
1 1 1  -33  -14    5 o   91.722   16.926  114.335   34.280   0.0000   0.0000  114.335   34.280  ?   ?    91.722   16.926 0.000000 16.92624 
1 1 1  -33  -14    6 o   47.704   14.918   30.434   18.114   30.111   24.665   30.813   26.690   47.956   17.398   48.616   18.022 -0.6603165 25.04928 
1 1 1  -33  -14    7 o  144.917   9.6071  257.609   31.736  322.504   46.228  199.760   43.647  158.240   12.854  120.638   16.191 37.60234 20.67273 
1 1 1  -33  -14    8 o   33.688   13.966   8.4209   17.670   10.183   24.888   6.6299   25.091   38.090   16.226   36.885   16.007 1.205395 22.79266 
1 1 1  -33  -14    9 o   68.500   18.962   73.815   30.790   73.815   30.790   0.0000   0.0000   68.500   18.962  ?   ?  0.000000 18.96207 
1 1 1  -33  -14   10 o   45.122   17.654   28.876   26.501   28.876   26.501   0.0000   0.0000   45.122   17.654  ?   ?  0.000000 17.65356 
1 1 1  -33  -14   11 o   46.599   15.823   32.787   20.170   53.581   26.566   4.4822   30.994   56.990   18.099   37.084   16.825 19.90541 24.71161 
1 1 1  -33  -14   12 o   43.398   15.174   28.216   18.597   31.037   27.431   25.817   25.300   44.601   17.799   42.226   17.010 2.375313 24.62022 
1 1 1  -33  -14   13 o   64.855   15.439   64.632   22.623   92.567   31.093   33.211   32.976   73.987   18.407   44.930   18.885 29.05772 26.37191 
1 1 1  -33  -14   14 o   34.316   14.405   12.866   19.146   16.319   26.028   8.7958   28.263   37.563   16.302   35.808   16.174 1.754902 22.96429 
1 1 1  -33  -14   15 o   73.903   15.065   85.980   24.656  113.598   34.010   55.381   35.798   78.505   19.086   49.659   20.151 28.84647 27.75478 
1 1 1  -33  -14   16 o   81.802   9.5252   89.509   17.529   0.0000   0.0000   89.509   17.529  ?   ?    81.802   9.5252 0.000000 9.525233 
1 1 1  -33  -14   17 o   47.874   19.617   56.760   34.328   0.0000   0.0000   56.760   34.328  ?   ?    47.874   19.617 0.000000 19.61721 
1 1 1  -33  -14   18 o   42.629   17.739   38.687   28.661   0.0000   0.0000   38.687   28.661  ?   ?    42.629   17.739 0.000000 17.73946 
1 1 1  -33  -13    1 o   96.884   14.260  116.961   30.725   0.0000   0.0000  116.961   30.725  ?   ?    96.884   14.260 0.000000 14.25988 
1 1 1  -33  -13    2 o   26.882   12.422 -12.2854   17.962   0.0000   0.0000 -12.2854   17.962  ?   ?    26.882   12.422 0.000000 12.42215 
1 1 1  -33  -13    3 o   22.528   11.079 -38.3330   19.995   0.0000   0.0000 -38.3330   19.995  ?   ?    22.528   11.079 0.000000 11.07888 
1 1 1  -33  -13    5 o   60.011   13.440   46.761   18.030   60.153   26.126   34.583   24.913   66.182   17.099   51.197   17.580 14.98550 24.52421 
1 1 1  -33  -13    6 o   64.674   13.434   54.658   19.266  105.377   26.483  -2.3566   28.079   90.615   13.131   36.507   16.335 54.10756 20.95867 
1 1 1  -33  -13    7 o   31.574   13.378   4.4202   16.765   3.3171   23.207   5.6242   24.245   35.244   15.343   36.669   15.824 -1.425503 22.04129 
1 1 1  -33  -13    8 o   80.991   12.452   85.116   22.381  100.878   31.957   69.943   31.353   84.188   17.142   67.757   19.272 16.43085 25.79214 
1 1 1  -33  -13    9 o   30.176   13.982 -10.3940   22.981 -10.3940   22.981   0.0000   0.0000   30.176   13.982  ?   ?  0.000000 13.98175 
1 1 1  -33  -13   10 o   51.960   18.440   42.072   27.541   42.072   27.541   0.0000   0.0000   51.960   18.440  ?   ?  0.000000 18.44026 
1 1 1  -33  -13   11 o   60.874   14.997   54.015   20.791   41.144   26.492   74.653   33.546   50.762   18.078   65.563   20.270 -14.80068 27.16030 
1 1 1  -33  -13   12 o   46.666   15.493   32.923   19.346   31.070   27.616   34.709   27.110   45.130   17.908   46.758   17.975 -1.627769 25.37339 
1 1 1  -33  -13   13 o   48.311   16.336   37.089   21.498   41.154   28.762   31.942   32.363   48.949   18.588   45.067   18.810 3.881569 26.44490 
1 1 1  -33  -13   14 o   55.659   15.652   48.956   20.802   40.292   29.928   57.054   28.935   47.558   18.714   55.806   18.951 -8.248192 26.63401 
1 1 1  -33  -13   15 o   69.342   16.362   78.645   25.586   84.825   36.559   72.713   35.821   62.638   21.302   57.672   20.960 4.965549 29.88468 
1 1 1  -33  -13   16 o   38.955   15.450   24.236   20.544   55.909   28.067 -12.3182   30.152   52.676   18.623   30.639   14.722 22.03731 23.73945 
1 1 1  -33  -13   17 o   62.707   10.226   54.041   14.194   0.0000   0.0000   54.041   14.194  ?   ?    62.707   10.226 0.000000 10.22595 
1 1 1  -33  -13   18 o   48.370   19.561   55.724   33.599   0.0000   0.0000   55.724   33.599  ?   ?    48.370   19.561 0.000000 19.56093 
1 1 1  -33  -12    1 o   84.770   19.707   95.610   37.567   95.610   37.567   0.0000   0.0000   84.770   19.707  ?   ?  0.000000 19.70654 
1 1 1  -33  -12    2 f   90.117   10.807   98.210   21.882   97.801   37.769   98.417   26.847   85.180   19.730   88.918   13.602 -3.738190 23.96443 
1 1 1  -33  -12    3 o  118.218   12.684  172.284   33.837   0.0000   0.0000  172.284   33.837  ?   ?   118.218   12.684 0.000000 12.68381 
1 1 1  -33  -12    4 o  123.020   13.431  189.403   37.263   0.0000   0.0000  189.403   37.263  ?   ?   123.020   13.431 0.000000 13.43088 
1 1 1  -33  -12    5 o  107.158   10.092  139.458   24.499  160.825   34.529  117.795   34.767  112.644   13.650   94.010   16.746 18.63437 21.60438 
1 1 1  -33  -12    6 o   62.068   13.142   49.942   18.116   29.854   26.316   68.036   24.976   48.651   17.920   71.104   15.739 -22.45331 23.85038 
1 1 1  -33  -12    7 o   97.610   11.441  119.465   25.116  102.546   33.629  140.807   37.770   85.462   17.746  101.395   16.840 -15.93265 24.46406 
1 1 1  -33  -12    8 o   29.660   13.115  -1.2064   17.562  -2.5401   22.617   0.8190   27.873   32.732   14.652   36.844   16.394 -4.112457 21.98775 
1 1 1  -33  -12    9 o   40.172   14.401   20.413   16.838   16.456   22.788   25.172   24.990   39.874   16.115   44.577   17.226 -4.703022 23.58856 
1 1 1  -33  -12   10 o   96.897   15.890  132.870   34.075  132.870   34.075   0.0000   0.0000   96.897   15.890  ?   ?  0.000000 15.89040 
1 1 1  -33  -12   11 o   63.738   17.857   63.661   27.129   63.661   27.129   0.0000   0.0000   63.738   17.857  ?   ?  0.000000 17.85689 
1 1 1  -33  -12   12 o   39.334   14.649   20.721   17.675   38.468   21.976 -11.7940   29.745   49.918   16.510   32.797   15.427 17.12082 22.59582 
1 1 1  -33  -12   13 o   55.790   16.290   48.639   22.127   32.789   29.809   68.089   33.022   45.826   18.463   61.144   20.239 -15.31773 27.39528 
1 1 1  -33  -12   14 o   36.352   14.605   16.220   18.596   18.243   27.006   14.395   25.645   39.313   16.829   37.596   16.249 1.716961 23.39318 
1 1 1  -33  -12   15 o   60.168   16.367   59.313   23.168   91.722   31.251   19.761   34.523   72.068   18.742   40.196   18.040 31.87162 26.01340 
1 1 1  -33  -12   16 o   28.560   13.055  -0.8533   19.106   22.343   25.501 -30.5398   28.849   38.852   16.483   27.341   13.418 11.51138 21.25391 
1 1 1  -33  -12   17 o   68.107   10.302   63.248   15.582   0.0000   0.0000   63.248   15.582  ?   ?    68.107   10.302 0.000000 10.30190 
1 1 1  -33  -12   18 o   78.445   10.259   83.877   18.007   0.0000   0.0000   83.877   18.007  ?   ?    78.445   10.259 0.000000 10.25868 
1 1 1  -33  -11    1 o  187.658   9.3208  415.263   39.972  423.339   59.563  408.646   53.916  186.223   14.056  183.849   12.874 2.373932 19.06073 
1 1 1  -33  -11    2 o  168.755   12.744  346.197   48.938   0.0000   0.0000  346.197   48.938  ?   ?   168.755   12.744 0.000000 12.74432 
1 1 1  -33  -11    3 o  101.729   14.240  129.777   32.301   0.0000   0.0000  129.777   32.301  ?   ?   101.729   14.240 0.000000 14.24039 
1 1 1  -33  -11    4 o  118.412   12.742  173.542   34.044   0.0000   0.0000  173.542   34.044  ?   ?   118.412   12.742 0.000000 12.74168 
1 1 1  -33  -11    5 o   48.593   15.369   30.454   19.174   0.0000   0.0000   30.454   19.174  ?   ?    48.593   15.369 0.000000 15.36942 
1 1 1  -33  -11    6 o   38.779   14.671   15.978   17.875   12.937   23.390   20.247   27.713   39.836   16.243   44.815   17.888 -4.978756 24.16234 
1 1 1  -33  -11    7 o  124.591   9.7892  189.147   27.735  186.245   39.185  192.060   39.263  119.469   14.611  121.574   14.365 -2.104897 20.48988 
1 1 1  -33  -11    8 o  113.921   10.796  161.425   27.858  125.099   37.293  207.285   41.902   94.048   17.952  125.000   14.917 -30.95155 23.34047 
1 1 1  -33  -11    9 o   84.369   11.986   91.509   22.530  129.032   29.345   37.630   35.164   99.283   13.222   51.751   20.309 47.53214 24.23375 
1 1 1  -33  -11   10 o   79.070   12.989   83.007   22.727   74.465   29.650   95.173   35.386   70.075   18.272   77.896   19.782 -7.820656 26.92952 
1 1 1  -33  -11   11 o   33.599   14.564   5.3954   20.719   5.3954   20.719   0.0000   0.0000   33.599   14.564  ?   ?  0.000000 14.56355 
1 1 1  -33  -11   12 o   27.493   13.041 -16.5383   22.103 -16.5383   22.103   0.0000   0.0000   27.493   13.041  ?   ?  0.000000 13.04126 
1 1 1  -33  -11   13 o   49.873   15.141   37.073   18.827   15.973   26.259   59.393   27.008   39.170   16.676   60.277   18.099 -21.10693 24.61032 
1 1 1  -33  -11   14 o   81.760   13.711   94.596   24.790  137.602   33.705   43.916   36.589   95.904   15.886   49.546   20.272 46.35767 25.75500 
1 1 1  -33  -11   15 o   55.600   20.681   62.888   35.204   0.0000   0.0000   62.888   35.204  ?   ?    55.600   20.681 0.000000 20.68086 
1 1 1  -33  -11   16 o   42.770   16.170   30.076   21.708   3.0480   29.144   63.759   32.535   34.239   15.822   55.653   20.010 -21.41469 25.50934 
1 1 1  -33  -11   17 o   34.257   14.701   13.157   20.703   20.957   27.604   3.1300   31.298   38.471   16.742   34.427   16.074 4.043716 23.20905 
1 1 1  -33  -11   18 o   54.592   11.083   41.759   13.396   0.0000   0.0000   41.759   13.396  ?   ?    54.592   11.083 0.000000 11.08299 
1 1 1  -33  -10    1 o   57.177   16.699   41.545   23.250   0.0000   0.0000   41.545   23.250  ?   ?    57.177   16.699 0.000000 16.69868 
1 1 1  -33  -10    2 o   31.873   13.255   4.1982   15.986  -1.4808   30.400   6.3688   18.794   39.704   17.417   35.059   14.456 4.645027 22.63460 
1 1 1  -33  -10    3 o   27.660   12.450  -6.3665   16.575   30.066   30.446 -21.7131   19.760   51.427   19.212   25.914   12.304 25.51289 22.81415 
1 1 1  -33  -10    4 o  122.693   13.233  186.652   36.631   0.0000   0.0000  186.652   36.631  ?   ?   122.693   13.233 0.000000 13.23261 
1 1 1  -33  -10    5 f   51.539   17.586   34.097   24.919   0.0000   0.0000   34.097   24.919  ?   ?    51.539   17.586 0.000000 17.58560 
1 1 1  -33  -10    6 f   89.933   17.787  110.095   35.372   0.0000   0.0000  110.095   35.372  ?   ?    89.933   17.787 0.000000 17.78716 
1 1 1  -33  -10    7 o   80.376   12.302   81.803   21.948   89.314   29.323   72.234   33.096   81.327   16.296   70.469   19.716 10.85729 25.57921 
1 1 1  -33  -10    8 o   63.724   13.637   53.530   19.320   53.972   24.871   52.858   30.679   61.958   17.000   60.002   19.488 1.955814 25.86102 
1 1 1  -33  -10    9 o   70.674   12.932   65.390   20.181   74.434   26.331   52.515   31.418   73.091   16.146   58.895   19.748 14.19626 25.50804 
1 1 1  -33  -10   10 o   83.519   11.667   89.741   21.729   90.502   30.124   88.915   31.374   79.194   17.095   77.568   17.993 1.626556 24.81879 
1 1 1  -33  -10   11 o   40.639   16.284   19.088   23.053   19.088   23.053   0.0000   0.0000   40.639   16.284  ?   ?  0.000000 16.28364 
1 1 1  -33  -10   12 o   83.115   18.369  106.982   34.066  106.982   34.066   0.0000   0.0000   83.115   18.369  ?   ?  0.000000 18.36883 
1 1 1  -33  -10   13 o   76.320   13.233   79.984   22.314   95.254   28.890   57.405   35.130   80.155   16.279   56.698   20.734 23.45680 26.36094 
1 1 1  -33  -10   14 o   61.522   16.195   58.129   23.149   18.344   31.373  105.674   34.297   41.098   17.867   80.222   18.953 -39.12407 26.04667 
1 1 1  -33  -10   15 o   60.990   16.295   59.076   23.216   63.375   31.374   53.872   34.516   58.315   19.735   52.745   20.281 5.570179 28.29774 
1 1 1  -33  -10   16 o   50.645   18.847   48.403   29.243   0.0000   0.0000   48.403   29.243  ?   ?    50.645   18.847 0.000000 18.84661 
1 1 1  -33  -10   17 o   40.644   15.854   26.158   21.321   40.908   28.453   7.2714   32.197   46.670   18.283   36.041   16.646 10.62933 24.72559 
1 1 1  -33   -9    1 o   70.651   12.382   61.166   19.323   71.301   26.336   49.349   28.439   75.094   15.800   61.986   18.563 13.10763 24.37691 
1 1 1  -33   -9    2 o   89.585   11.903   97.500   23.840  118.433   37.549   83.363   30.858   95.894   17.734   80.340   17.269 15.55370 24.75267 
1 1 1  -33   -9    3 o   73.494   12.820   67.076   20.814   62.544   34.648   69.635   26.035   67.960   20.521   73.530   15.908 -5.569733 25.96499 
1 1 1  -33   -9    4 o  126.349   14.725  200.602   41.853   0.0000   0.0000  200.602   41.853  ?   ?   126.349   14.725 0.000000 14.72538 
1 1 1  -33   -9    5 o   99.232   16.592  128.698   36.413   0.0000   0.0000  128.698   36.413  ?   ?    99.232   16.592 0.000000 16.59213 
1 1 1  -33   -9    6 o   54.274   17.783   39.338   25.516   0.0000   0.0000   39.338   25.516  ?   ?    54.274   17.783 0.000000 17.78276 
1 1 1  -33   -9    7 o   55.181   14.483   40.309   18.549   27.167   23.748   60.870   29.705   46.884   17.062   65.500   18.800 -18.61682 25.38816 
1 1 1  -33   -9    8 o   96.830   10.828  116.245   23.626  108.482   31.394  126.383   35.876   89.891   15.812   96.220   16.880 -6.328995 23.12870 
1 1 1  -33   -9    9 o   70.489   12.329   64.112   19.198   54.470   26.495   74.769   27.856   61.375   17.798   72.804   17.000 -11.42822 24.61234 
1 1 1  -33   -9   10 o   95.956   11.283  116.882   24.347   98.555   32.401  140.650   36.899   82.516   17.662  100.101   16.665 -17.58485 24.28308 
1 1 1  -33   -9   11 o   49.844   15.123   35.137   18.786   34.605   24.596   35.881   29.103   48.917   17.420   49.617   18.731 -0.6997490 25.57931 
1 1 1  -33   -9   12 f   37.870   15.676   14.006   22.215   14.006   22.215   0.0000   0.0000   37.870   15.676  ?   ?  0.000000 15.67602 
1 1 1  -33   -9   13 o   40.845   16.938   18.948   26.001   18.948   26.001   0.0000   0.0000   40.845   16.938  ?   ?  0.000000 16.93788 
1 1 1  -33   -9   14 o   36.763   14.492   16.080   17.976   15.516   22.375   17.106   30.188   37.891   15.713   40.744   17.620 -2.852665 23.60841 
1 1 1  -33   -9   15 o   80.493   18.921  108.556   34.321   0.0000   0.0000  108.556   34.321  ?   ?    80.493   18.921 0.000000 18.92091 
1 1 1  -33   -9   16 o   50.845   16.559   42.785   22.141   36.760   29.676   50.350   33.252   46.022   18.463   50.975   19.823 -4.952026 27.08963 
1 1 1  -33   -9   17 o   37.306   15.472   18.235   21.697   22.076   30.954   14.525   30.421   40.234   17.614   37.908   16.980 2.325294 24.46541 
1 1 1  -33   -8    1 o  164.602   8.9909  318.190   33.798  329.440   47.558  306.710   48.039  165.599   12.623  159.373   13.269 6.226227 18.31391 
1 1 1  -33   -8    2 o  165.453   9.0145  322.390   34.062  344.277   48.040  300.262   48.303  168.956   12.491  157.048   13.549 11.90863 18.42849 
1 1 1  -33   -8    3 o   94.368   10.890  107.436   23.127  126.661   37.847   95.979   29.216   99.139   17.281   87.150   15.174 11.98846 22.99763 
1 1 1  -33   -8    4 o   34.651   14.094   7.6786   17.560   1.5367   29.890   10.916   21.699   40.014   17.417   38.835   15.714 1.179363 23.45810 
1 1 1  -33   -8    5 o  111.993   15.573  160.593   38.902   0.0000   0.0000  160.593   38.902  ?   ?   111.993   15.573 0.000000 15.57316 
1 1 1  -33   -8    6 o   98.744   14.996  125.566   32.879   0.0000   0.0000  125.566   32.879  ?   ?    98.744   14.996 0.000000 14.99576 
1 1 1  -33   -8    7 o   77.110   18.673   83.246   32.654   0.0000   0.0000   83.246   32.654  ?   ?    77.110   18.673 0.000000 18.67344 
1 1 1  -33   -8    8 o   38.862   13.876   17.788   15.616   15.198   21.052   20.957   23.284   39.578   15.658   43.314   16.657 -3.736572 22.86068 
1 1 1  -33   -8    9 o  141.505   9.7152  244.672   31.324  235.673   42.898  254.951   45.847  134.380   14.137  139.283   14.574 -4.903412 20.30403 
1 1 1  -33   -8   10 o   88.438   11.515   99.485   22.792   95.024   30.236  105.355   34.687   82.269   16.605   85.032   18.335 -2.763283 24.73643 
1 1 1  -33   -8   11 o   85.301   11.869   94.107   22.583  111.311   30.243   72.426   33.950   89.795   15.236   67.116   20.323 22.67894 25.40031 
1 1 1  -33   -8   12 o   46.663   17.177   30.899   24.172   30.899   24.172   0.0000   0.0000   46.663   17.177  ?   ?  0.000000 17.17675 
1 1 1  -33   -8   13 o   70.501   17.770   76.172   28.706   76.172   28.706   0.0000   0.0000   70.501   17.770  ?   ?  0.000000 17.76997 
1 1 1  -33   -8   14 o   49.900   17.679   38.997   25.306   38.997   25.306   0.0000   0.0000   49.900   17.679  ?   ?  0.000000 17.67941 
1 1 1  -33   -8   15 o   58.491   16.333   53.484   22.735   29.971   32.102   77.143   32.202   44.792   18.717   66.179   19.738 -21.38750 27.20149 
1 1 1  -33   -8   16 o   34.190   14.720   9.9543   20.884 -28.7137   30.460   44.252   28.688   29.253   14.232   49.926   18.650 -20.67302 23.45990 
1 1 1  -33   -8   17 o   41.493   17.496   25.322   28.447   25.322   28.447   0.0000   0.0000   41.493   17.496  ?   ?  0.000000 17.49632 
1 1 1  -33   -7    1 o   48.374   13.552   28.953   15.625   32.081   23.047   26.292   21.256   51.507   16.902   47.566   16.241 3.941219 23.44042 
1 1 1  -33   -7    2 o   91.791   10.555  100.918   21.807   96.287   30.083  106.045   31.655   87.525   15.563   91.942   15.574 -4.417213 22.01756 
1 1 1  -33   -7    3 o   90.883   10.008   98.880   20.507  113.207   29.870   86.106   28.205   95.470   14.069   82.367   15.506 13.10296 20.93755 
1 1 1  -33   -7    4 o   64.069   13.483   51.794   19.176   56.925   32.777   49.124   23.644   65.004   20.025   61.358   16.467 3.646122 25.92637 
1 1 1  -33   -7    5 o   45.195   14.894   25.161   17.890   0.0000   0.0000   25.161   17.890  ?   ?    45.195   14.894 0.000000 14.89435 
1 1 1  -33   -7    6 o   62.720   16.225   52.341   23.504   0.0000   0.0000   52.341   23.504  ?   ?    62.720   16.225 0.000000 16.22547 
1 1 1  -33   -7    7 o   65.711   19.104   60.824   30.492   0.0000   0.0000   60.824   30.492  ?   ?    65.711   19.104 0.000000 19.10429 
1 1 1  -33   -7    8 o  127.710   9.8442  198.172   28.598  176.046   38.923  224.130   42.159  116.193   14.959  132.045   14.148 -15.85244 20.58961 
1 1 1  -33   -7    9 o   40.965   13.753   21.180   15.237   38.191   20.644   0.8222   22.584   52.824   15.815   34.126   14.989 18.69787 21.78999 
1 1 1  -33   -7   10 o   63.543   13.750   53.918   19.446   42.618   25.331   70.136   30.346   54.452   17.710   68.756   18.743 -14.30371 25.78634 
1 1 1  -33   -7   11 o   82.772   11.855   88.333   21.853   86.810   28.876   90.373   33.431   78.040   16.648   77.273   19.006 0.7668991 25.26653 
1 1 1  -33   -7   12 o   37.193   14.422   15.585   17.562   14.088   22.571   17.882   27.957   38.400   15.839   41.821   17.471 -3.421070 23.58190 
1 1 1  -33   -7   13 o   78.082   17.328   90.656   30.205   90.656   30.205   0.0000   0.0000   78.082   17.328  ?   ?  0.000000 17.32752 
1 1 1  -33   -7   14 o   31.356   14.018  -0.0021   20.632  -0.0021   20.632   0.0000   0.0000   31.356   14.018  ?   ?  0.000000 14.01843 
1 1 1  -33   -7   15 o   65.286   14.656   62.024   21.395   54.266   28.455   72.116   32.453   56.455   18.791   63.898   19.966 -7.443039 27.41767 
1 1 1  -33   -7   16 o   34.328   14.452   11.274   19.360   6.1868   26.529   17.069   28.316   35.311   15.833   39.331   17.037 -4.020245 23.25829 
1 1 1  -33   -7   17 o   60.692   16.255   58.569   23.068   82.688   32.525   34.157   32.721   67.488   19.762   45.359   18.921 22.12964 27.35952 
1 1 1  -33   -6    1 o   77.379   11.365   72.238   19.559  117.215   26.779   20.800   28.637   98.641   12.095   47.578   18.425 51.06340 22.04053 
1 1 1  -33   -6    2 o  126.408   8.7592  188.059   25.226  171.917   37.519  201.375   34.078  118.420   14.097  129.590   11.593 -11.16964 18.25189 
1 1 1  -33   -6    3 o  128.003   8.7843  193.346   25.620  192.693   37.933  193.893   34.742  125.464   13.396  126.578   12.121 -1.113693 18.06536 
1 1 1  -33   -6    4 o   67.998   11.302   56.684   17.000   41.616   28.331   65.161   21.251   56.906   18.743   72.179   13.334 -15.27279 23.00219 
1 1 1  -33   -6    5 o   49.121   12.881   30.561   14.680   14.153   25.235   38.955   18.049   42.058   16.972   55.081   14.202 -13.02329 22.13066 
1 1 1  -33   -6    6 o   76.532   15.304   76.092   25.911   0.0000   0.0000   76.092   25.911  ?   ?    76.532   15.304 0.000000 15.30392 
1 1 1  -33   -6    7 o   29.448   12.931  -1.5459   16.796   0.0000   0.0000  -1.5459   16.796  ?   ?    29.448   12.931 0.000000 12.93107 
1 1 1  -33   -6    8 f   55.196   16.326   41.252   22.104   0.0000   0.0000   41.252   22.104  ?   ?    55.196   16.326 0.000000 16.32573 
1 1 1  -33   -6    9 o   57.374   12.659   42.768   16.203   45.049   23.622   40.742   22.268   56.867   16.892   54.369   16.458 2.497398 23.58399 
1 1 1  -33   -6   10 o   37.243   14.028   15.443   16.301   8.0486   20.639   27.704   26.578   35.600   14.951   46.805   17.846 -11.20576 23.28130 
1 1 1  -33   -6   11 o   90.000   11.472  103.219   23.132   79.592   30.791  133.832   35.048   73.229   18.374   98.215   16.126 -24.98637 24.44668 
1 1 1  -33   -6   12 o  175.890   9.8590  383.796   39.594  378.651   55.322  389.200   56.692  167.455   14.556  169.460   14.740 -2.004318 20.71551 
1 1 1  -33   -6   13 o   90.051   16.812  117.175   33.430  117.175   33.430   0.0000   0.0000   90.051   16.812  ?   ?  0.000000 16.81205 
1 1 1  -33   -6   14 o   42.676   17.247   22.888   26.103   22.888   26.103   0.0000   0.0000   42.676   17.247  ?   ?  0.000000 17.24736 
1 1 1  -33   -6   15 o   42.128   17.248   23.267   26.508   23.267   26.508   0.0000   0.0000   42.128   17.248  ?   ?  0.000000 17.24788 
1 1 1  -33   -6   16 o   24.910   11.774 -12.8054   17.713 -13.4920   24.264 -12.0221   25.917   29.145   13.777   30.413   14.335 -1.267677 19.88188 
1 1 1  -33   -6   17 o   42.929   15.855   27.690   20.625   23.464   28.985   32.024   29.355   41.738   17.634   45.017   18.255 -3.278404 25.38099 
1 1 1  -33   -5    1 f  276.652   9.7290  899.351   61.606  913.501   88.363  885.968   85.937  275.194   14.053  271.181   13.870 4.013458 19.74480 
1 1 1  -33   -5    2 o   96.499   9.7379  110.646   21.248  109.965   30.956  111.252   29.217   94.099   14.842   95.139   13.798 -1.040283 20.26493 
1 1 1  -33   -5    3 o   52.045   13.758   34.087   16.660   31.781   26.757   35.546   21.291   51.742   18.193   53.064   16.100 -1.321693 24.29379 
1 1 1  -33   -5    4 o   78.123   11.237   74.334   19.547  119.706   30.313   42.042   25.573   98.162   13.856   57.031   17.709 41.13113 22.48490 
1 1 1  -33   -5    5 o  129.793   9.5026  200.932   28.078  239.652   42.984  172.112   37.084  139.034   13.662  117.401   14.058 21.63366 19.60329 
1 1 1  -33   -5    6 o   88.173   14.123   98.622   27.585   0.0000   0.0000   98.622   27.585  ?   ?    88.173   14.123 0.000000 14.12335 
1 1 1  -33   -5    7 o   38.887   14.838   15.358   18.381   0.0000   0.0000   15.358   18.381  ?   ?    38.887   14.838 0.000000 14.83797 
1 1 1  -33   -5    8 o   31.743   13.516   3.1528   17.254   0.0000   0.0000   3.1528   17.254  ?   ?    31.743   13.516 0.000000 13.51565 
1 1 1  -33   -5    9 o   83.060   10.469   85.340   19.493   86.596   28.232   84.196   26.947   80.065   15.942   79.339   15.371 0.7263412 22.14537 
1 1 1  -33   -5   10 o   23.400   10.559  -4.4482   12.010   4.4653   17.966 -11.6496   16.148   32.440   13.801   24.855   11.585 7.584595 18.01933 
1 1 1  -33   -5   11 o  113.071   9.4152  156.949   24.184  183.121   35.909  135.225   32.716  118.273   13.485  100.429   14.641 17.84404 19.90441 
1 1 1  -33   -5   12 f   29.746   12.648   3.7733   15.074  -8.4996   22.305   14.092   20.452   30.399   13.973   37.840   15.276 -7.441141 20.70291 
1 1 1  -33   -5   13 o   43.797   15.389   25.963   19.143   10.697   26.130   43.649   28.125   38.575   16.534   53.531   18.664 -14.95612 24.93450 
1 1 1  -33   -5   14 o   35.785   15.133   10.002   21.380   10.002   21.380   0.0000   0.0000   35.785   15.133  ?   ?  0.000000 15.13277 
1 1 1  -33   -5   15 o   42.876   16.696   25.474   23.612   25.474   23.612   0.0000   0.0000   42.876   16.696  ?   ?  0.000000 16.69568 
1 1 1  -33   -5   16 o  118.049   11.017  182.617   29.469  197.598   40.308  165.416   43.191  116.149   15.527  100.285   19.490 15.86406 24.91848 
1 1 1  -33   -5   17 o   34.514   15.650   2.0565   26.771   0.0000   0.0000   2.0565   26.771  ?   ?    34.514   15.650 0.000000 15.65025 
1 1 1  -33   -4    1 o  105.749   9.5073  132.083   22.802  160.644   34.109  109.005   30.661  115.250   13.145   94.048   14.702 21.20238 19.72146 
1 1 1  -33   -4    2 o  166.053   8.8035  323.853   33.392  297.156   49.882  345.531   44.950  156.146   14.087  170.055   11.600 -13.90891 18.24792 
1 1 1  -33   -4    3 o  254.476   9.5445  764.484   55.581  838.712   80.908  698.151   76.485  262.824   13.473  239.197   14.010 23.62752 19.43719 
1 1 1  -33   -4    4 f  229.214   9.2987  621.308   48.759  616.161   71.258  625.840   66.864  224.026   13.944  226.855   12.910 -2.828781 19.00319 
1 1 1  -33   -4    5 o   88.135   10.233   93.740   20.291   59.302   31.141  119.149   26.749   66.167   19.326   98.579   12.089 -32.41154 22.79606 
1 1 1  -33   -4    6 o   68.719   11.832   58.714   17.967   50.086   28.053   64.715   23.395   60.907   18.481   70.757   14.895 -9.850010 23.73586 
1 1 1  -33   -4    7 o   99.823   13.551  125.788   30.211   0.0000   0.0000  125.788   30.211  ?   ?    99.823   13.551 0.000000 13.55134 
1 1 1  -33   -4    8 o   52.990   16.180   37.537   21.457   0.0000   0.0000   37.537   21.457  ?   ?    52.990   16.180 0.000000 16.17954 
1 1 1  -33   -4    9 o   69.353   15.728   65.037   24.427   0.0000   0.0000   65.037   24.427  ?   ?    69.353   15.728 0.000000 15.72769 
1 1 1  -33   -4   10 o   84.465   10.368   88.531   19.654   50.014   28.550  123.229   27.098   58.619   18.779   98.407   12.278 -39.78784 22.43673 
1 1 1  -33   -4   11 o  153.282   9.3024  286.812   32.534  303.653   47.006  271.326   45.075  152.645   13.574  143.927   13.832 8.717880 19.37966 
1 1 1  -33   -4   12 o   51.457   13.176   35.550   15.608   18.929   22.932   49.894   21.304   41.229   16.332   59.690   15.450 -18.46070 22.48227 
1 1 1  -33   -4   13 o   54.485   13.198   40.159   16.309   55.657   24.087   27.042   22.161   61.809   16.635   44.861   16.458 16.94814 23.40043 
1 1 1  -33   -4   14 o   33.576   14.582   5.0286   20.855   5.0286   20.855   0.0000   0.0000   33.576   14.582  ?   ?  0.000000 14.58210 
1 1 1  -33   -4   15 o   53.313   18.911   46.575   28.960   46.575   28.960   0.0000   0.0000   53.313   18.911  ?   ?  0.000000 18.91064 
1 1 1  -33   -4   17 o   96.970   11.921  125.675   25.943  112.580   35.280  141.093   38.282   83.184   18.928   94.404   18.350 -11.21989 26.36312 
1 1 1  -33   -3    1 o  169.322   8.6737  335.705   33.556  342.301   49.549  330.117   45.606  168.861   12.897  166.292   12.045 2.568573 17.64725 
1 1 1  -33   -3    2 o  204.811   9.0572  492.840   42.420  528.337   61.831  461.276   58.306  209.454   12.940  195.562   13.081 13.89241 18.40000 
1 1 1  -33   -3    3 o  181.947   8.9618  389.773   37.265  425.725   54.740  358.720   50.873  187.639   12.802  172.043   12.995 15.59569 18.24207 
1 1 1  -33   -3    4 o  145.397   9.0123  250.005   29.892  253.716   44.495  246.952   40.354  143.671   13.675  142.528   12.476 1.142029 18.51072 
1 1 1  -33   -3    5 o  103.383   9.7738  127.993   22.889  173.723   34.921   93.548   30.307  118.720   13.046   85.143   16.117 33.57732 20.73541 
1 1 1  -33   -3    6 o  101.745   9.8143  124.511   22.608  136.243   34.560  115.735   29.890  103.414   15.017   95.801   14.025 7.612183 20.54768 
1 1 1  -33   -3    7 o  106.408   13.296  142.090   31.727   0.0000   0.0000  142.090   31.727  ?   ?   106.408   13.296 0.000000 13.29582 
1 1 1  -33   -3    8 o  130.318   12.456  211.886   36.758   0.0000   0.0000  211.886   36.758  ?   ?   130.318   12.456 0.000000 12.45556 
1 1 1  -33   -3    9 o   39.866   14.997   17.587   18.621   0.0000   0.0000   17.587   18.621  ?   ?    39.866   14.997 0.000000 14.99744 
1 1 1  -33   -3   10 o  117.120   9.5430  167.319   25.400  210.185   37.380  130.548   34.621  128.303   12.883   98.365   15.895 29.93768 20.46025 
1 1 1  -33   -3   11 o   67.398   12.392   58.888   18.440   99.726   28.284   28.697   24.320   86.183   14.852   46.830   17.231 39.35321 22.74821 
1 1 1  -33   -3   12 o   78.320   10.994   77.593   19.196   44.575   28.245  105.931   26.167   54.979   18.723   90.085   13.051 -35.10530 22.82279 
1 1 1  -33   -3   13 o   78.394   18.131   91.151   31.934   91.151   31.934   0.0000   0.0000   78.394   18.131  ?   ?  0.000000 18.13053 
1 1 1  -33   -3   14 o   70.389   12.224   65.567   19.010   66.740   28.456   64.621   25.548   65.614   18.254   65.936   16.843 -0.3219910 24.83781 
1 1 1  -33   -3   16 o   94.140   18.379  138.179   38.239  138.179   38.239   0.0000   0.0000   94.140   18.379  ?   ?  0.000000 18.37859 
1 1 1  -33   -2    1 o  133.141   8.8101  208.054   26.739  214.430   40.481  203.119   35.614  133.158   13.445  130.228   12.066 2.930344 18.06580 
1 1 1  -33   -2    2 o  101.667   9.6750  122.600   22.278  115.999   34.001  127.565   29.489   96.185   15.981  102.461   12.835 -6.275475 20.49710 
1 1 1  -33   -2    3 o  126.826   9.1372  190.043   26.388  222.241   39.460  163.999   35.490  135.288   12.879  115.660   13.648 19.62841 18.76486 
1 1 1  -33   -2    4 o  146.208   8.9935  252.746   29.998  297.748   44.552  215.423   40.574  156.564   12.517  132.385   13.561 24.17885 18.45453 
1 1 1  -33   -2    5 o   47.503   13.600   28.466   15.564   31.042   25.000   26.836   19.888   50.453   17.596   46.871   15.712 3.581875 23.58999 
1 1 1  -33   -2    6 o  167.970   9.0521  335.418   34.727  358.320   51.173  315.867   47.281  170.255   13.215  159.987   13.004 10.26791 18.53974 
1 1 1  -33   -2    7 o   82.101   14.449   86.504   26.202   0.0000   0.0000   86.504   26.202  ?   ?    82.101   14.449 0.000000 14.44905 
1 1 1  -33   -2    8 o   98.900   13.569  124.379   29.953   0.0000   0.0000  124.379   29.953  ?   ?    98.900   13.569 0.000000 13.56877 
1 1 1  -33   -2    9 o   55.755   16.083   42.252   21.687   0.0000   0.0000   42.252   21.687  ?   ?    55.755   16.083 0.000000 16.08263 
1 1 1  -33   -2   10 o  105.757   9.6838  136.675   23.217  147.105   36.066  129.294   30.340  105.069   15.433   99.966   13.591 5.103340 20.56417 
1 1 1  -33   -2   11 o   78.966   10.741   78.082   18.941   88.811   27.925   68.941   25.776   80.755   15.650   70.427   16.290 10.32793 22.58917 
1 1 1  -33   -2   12 o   78.618   16.842   87.103   29.440   87.103   29.440   0.0000   0.0000   78.618   16.842  ?   ?  0.000000 16.84187 
1 1 1  -33   -2   13 o   0.0000   0.0000 -33.5239   8.9579 -27.5417   13.479 -38.2564   11.989   18.028   8.9096   14.644   7.3998 3.384890 11.58184 
1 1 1  -33   -2   14 o   28.128   11.846   4.0697   13.012   10.167   19.400  -0.9163   17.544   35.115   14.602   29.289   13.021 5.826492 19.56472 
1 1 1  -33   -2   15 o   28.796   12.135   4.6868   13.673   32.514   20.923 -16.0527   18.063   47.190   16.114   24.735   11.749 22.45512 19.94229 
1 1 1  -33   -2   16 o   66.137   19.507   72.426   31.595   72.426   31.595   0.0000   0.0000   66.137   19.507  ?   ?  0.000000 19.50731 
1 1 1  -33   -1    1 o   88.848   10.130   93.963   20.264  111.925   31.705   81.557   26.349   95.134   15.037   81.059   14.722 14.07467 21.04359 
1 1 1  -33   -1    2 o   60.036   13.065   44.802   17.469   20.098   26.608   63.515   23.159   46.178   17.793   71.175   14.681 -24.99659 23.06808 
1 1 1  -33   -1    3 o   88.503   10.272   93.843   20.454  108.243   31.084   82.845   27.164   92.983   15.100   81.081   15.171 11.90134 21.40524 
1 1 1  -33   -1    4 o   46.144   13.475   26.561   15.141  -2.3420   24.248   45.032   19.385   35.341   15.527   59.487   14.376 -24.14612 21.16031 
1 1 1  -33   -1    5 o   90.362   10.185   98.360   20.732  120.109   31.829   82.335   27.322   97.621   14.677   80.141   15.432 17.48034 21.29658 
1 1 1  -33   -1    6 o   86.519   10.375   90.745   20.168   90.792   30.905   90.711   26.617   83.129   16.796   84.579   14.232 -1.450073 22.01500 
1 1 1  -33   -1    7 o  110.047   9.5477  145.620   23.849  166.668   35.981  129.128   31.849  114.900   13.945  100.843   14.167 14.05669 19.87923 
1 1 1  -33   -1    8 o   65.713   15.599   57.519   23.145   0.0000   0.0000   57.519   23.145  ?   ?    65.713   15.599 0.000000 15.59915 
1 1 1  -33   -1    9 o   93.682   13.850  113.112   28.850   0.0000   0.0000  113.112   28.850  ?   ?    93.682   13.850 0.000000 13.85041 
1 1 1  -33   -1   10 o   22.300   10.508 -13.0736   13.912   0.0000   0.0000 -13.0736   13.912  ?   ?    22.300   10.508 0.000000 10.50826 
1 1 1  -33   -1   11 o   58.848   12.788   45.260   16.758   46.405   26.166   44.463   21.821   56.961   17.946   56.619   16.069 0.3412399 24.08887 
1 1 1  -33   -1   12 o   60.776   12.733   48.468   17.172   12.472   26.613   74.144   22.477   40.210   16.937   74.943   13.583 -34.73371 21.71090 
1 1 1  -33   -1   13 o   56.750   12.845   42.961   16.320   43.430   24.106   42.564   22.175   54.511   17.232   54.405   16.415 0.1067429 23.79882 
1 1 1  -33   -1   14 o   38.081   14.899   16.430   18.877   0.0000   0.0000   16.430   18.877  ?   ?    38.081   14.899 0.000000 14.89933 
1 1 1  -33   -1   15 o   41.459   14.027   23.324   15.851   32.739   26.162   17.865   19.924   47.401   17.789   38.911   15.282 8.489929 23.45160 
1 1 1  -33   -1   16 o   42.345   16.755   22.883   24.107   22.883   24.107   0.0000   0.0000   42.345   16.755  ?   ?  0.000000 16.75455 
1 1 1  -33    0    1 o   89.835   9.8171   95.849   19.889   88.870   31.040  100.710   25.905   83.822   16.740   91.064   12.759 -7.241684 21.04773 
1 1 1  -33    0    2 o   59.933   13.072   44.675   17.453   50.188   26.325   40.352   23.313   62.463   17.623   56.469   16.782 5.994335 24.33537 
1 1 1  -33    0    3 o  123.489   9.2105  180.382   25.887  213.865   37.987  151.350   35.371  132.785   12.631  110.676   14.273 22.10839 19.05956 
1 1 1  -33    0    4 o  101.284   9.8685  122.565   22.623  123.711   33.801  121.634   30.449   99.031   15.388   99.056   13.782 -0.2426910E-01 20.65739 
1 1 1  -33    0    5 o  182.692   13.571  411.179   56.431  411.179   56.431   0.0000   0.0000  182.692   13.571  ?   ?  0.000000 13.57106 
1 1 1  -33    0    6 o   61.087   12.962   47.228   17.589   42.036   29.469   50.102   21.922   56.650   19.126   61.946   15.481 -5.295670 24.60641 
1 1 1  -33    0    7 o  149.409   9.1343  266.690   31.137  255.994   46.162  275.619   42.175  142.256   14.351  149.375   12.429 -7.119217 18.98506 
1 1 1  -33    0    8 o   96.165   13.737  117.829   29.424   0.0000   0.0000  117.829   29.424  ?   ?    96.165   13.737 0.000000 13.73715 
1 1 1  -33    0    9 o   27.099   12.055  -3.1929   15.060   0.0000   0.0000  -3.1929   15.060  ?   ?    27.099   12.055 0.000000 12.05491 
1 1 1  -33    0   10 o   77.552   13.855   78.495   23.728   0.0000   0.0000   78.495   23.728  ?   ?    77.552   13.855 0.000000 13.85531 
1 1 1  -33    0   11 o   86.698   17.227  104.423   33.032  104.423   33.032   0.0000   0.0000   86.698   17.227  ?   ?  0.000000 17.22715 
1 1 1  -33    0   12 o   15.971   7.8529 -19.5554   10.032 -14.4425   15.480 -23.2581   13.173   23.335   11.023   18.699   9.1541 4.636723 14.32834 
1 1 1  -33    0   13 o   76.089   15.576   80.571   26.253   0.0000   0.0000   80.571   26.253  ?   ?    76.089   15.576 0.000000 15.57577 
1 1 1  -33    0   14 o   73.359   11.806   70.077   19.180   63.680   29.632   74.689   25.162   63.876   18.905   72.713   15.565 -8.836559 24.48798 
1 1 1  -33    0   15 o   43.142   13.615   25.394   15.055  -4.2540   22.676   48.763   20.131   31.566   14.349   58.598   14.942 -27.03220 20.71623 
1 1 1  -33    1    1 o  115.624   8.7886  157.177   23.121  141.562   33.846  170.840   31.659  107.622   14.054  119.449   11.712 -11.82721 18.29444 
1 1 1  -33    1    2 o  127.331   9.1037  191.196   26.398  179.799   38.764  201.053   36.050  121.055   14.240  129.118   12.329 -8.062515 18.83567 
1 1 1  -33    1    3 o   50.417   13.844   31.927   16.487   66.105   25.022   5.7023   21.918   72.010   15.609   36.936   15.453 35.07419 21.96385 
1 1 1  -33    1    4 o  241.849   9.5204  692.677   52.681  716.948   75.993  670.222   73.095  241.890   13.761  233.932   13.690 7.958069 19.41087 
1 1 1  -33    1    5 o   81.359   11.148   80.709   20.245   58.827   32.014   95.292   26.135   65.907   19.686   87.394   13.478 -21.48623 23.85758 
1 1 1  -33    1    6 o  118.486   9.1732  167.515   24.723  133.213   37.643  193.534   32.784  101.029   16.846  126.051   11.471 -25.02164 20.38074 
1 1 1  -33    1    7 o  134.584   9.3263  216.946   28.596  209.176   42.061  223.625   38.995  128.312   14.556  134.136   12.838 -5.824005 19.40848 
1 1 1  -33    1    8 o   51.673   16.082   35.325   21.077   0.0000   0.0000   35.325   21.077  ?   ?    51.673   16.082 0.000000 16.08170 
1 1 1  -33    1    9 o  121.647   12.989  187.029   35.661   0.0000   0.0000  187.029   35.661  ?   ?   121.647   12.989 0.000000 12.98854 
1 1 1  -33    1   11 o   78.080   13.960   79.974   24.070   0.0000   0.0000   79.974   24.070  ?   ?    78.080   13.960 0.000000 13.95983 
1 1 1  -33    1   12 o   33.349   13.770   7.7705   17.085   0.0000   0.0000   7.7705   17.085  ?   ?    33.349   13.770 0.000000 13.77046 
1 1 1  -33    1   13 f   33.902   12.913   12.301   13.905  -1.0018   22.619   20.383   17.630   32.985   14.717   40.389   14.701 -7.403629 20.80174 
1 1 1  -33    1   14 o   38.960   13.326   19.601   14.312   2.0641   21.443   33.689   19.219   33.119   14.575   48.862   15.379 -15.74279 21.18769 
1 1 1  -33    1   15 o   39.878   15.775   18.199   21.367   18.199   21.367   0.0000   0.0000   39.878   15.775  ?   ?  0.000000 15.77524 
1 1 1  -33    2    1 o  142.077   8.8253  237.066   28.603  265.897   42.356  212.897   38.781  148.736   12.539  132.808   12.900 15.92882 17.98980 
1 1 1  -33    2    2 o  105.446   9.3429  131.673   22.351  171.775   34.281  102.022   29.478  119.000   12.766   90.552   14.704 28.44762 19.47233 
1 1 1  -33    2    3 o  164.732   8.8225  319.697   33.196  335.157   49.070  306.651   45.076  166.110   12.989  159.218   12.448 6.892410 17.99125 
1 1 1  -33    2    4 o   18.639   8.9063 -13.8858   10.699 -24.4250   22.919 -10.9493   12.098   27.995   13.280   21.335   9.9721 6.660191 16.60698 
1 1 1  -33    2    5 o   71.472   11.142   62.578   17.661   92.223   28.072   43.158   22.721   85.169   14.922   57.521   16.420 27.64780 22.18745 
1 1 1  -33    2    6 o  146.595   9.1518  256.032   30.602  229.368   44.848  279.265   41.862  134.735   14.761  150.953   12.201 -16.21765 19.15088 
1 1 1  -33    2    7 o   61.656   12.884   48.390   17.623   35.022   27.197   58.065   23.138   52.278   18.345   66.407   15.485 -14.12883 24.00676 
1 1 1  -33    2   10 o   38.757   15.158   14.881   19.531   0.0000   0.0000   14.881   19.531  ?   ?    38.757   15.158 0.000000 15.15771 
1 1 1  -33    2   11 o   58.888   16.566   48.255   23.298   0.0000   0.0000   48.255   23.298  ?   ?    58.888   16.566 0.000000 16.56638 
1 1 1  -33    2   12 o   90.841   10.640  103.137   21.738  109.042   33.687   98.923   28.456   87.875   17.338   85.612   15.048 2.263351 22.95764 
1 1 1  -33    2   13 o   72.377   11.461   67.155   18.383  103.715   27.222   36.502   24.926   88.207   13.924   50.587   17.575 37.62024 22.42188 
1 1 1  -33    2   14 o   60.355   12.361   48.110   16.527   57.482   25.305   41.139   21.824   62.512   17.146   53.423   16.318 9.089634 23.66994 
1 1 1  -33    3    1 o   92.197   9.7936  101.037   20.383  125.865   31.442   83.039   26.771  101.332   13.901   81.603   14.858 19.72884 20.34667 
1 1 1  -33    3    2 o   55.219   12.506   37.917   15.462   41.090   25.002   35.952   19.676   56.875   17.484   53.393   15.293 3.481636 23.22845 
1 1 1  -33    3    3 o   76.019   10.557   69.810   17.901   73.030   27.828   67.538   23.381   75.254   16.579   73.222   14.443 2.032387 21.98749 
1 1 1  -33    3    4 o   72.128   11.238   63.576   17.977   64.355   27.672   63.007   23.646   69.993   17.337   70.183   15.142 -0.1893768 23.01816 
1 1 1  -33    3    5 o  136.823   9.1139  222.476   28.424  230.755   41.637  215.251   38.898  136.566   13.475  132.195   13.004 4.370895 18.72602 
1 1 1  -33    3    6 o   53.247   13.563   36.352   16.599   63.469   25.638   16.782   21.780   69.293   16.397   41.478   16.067 27.81476 22.95655 
1 1 1  -33    3    7 o   88.690   9.9846   95.421   19.948  103.913   31.266   89.591   25.905   89.122   15.886   83.788   13.979 5.334549 21.16079 
1 1 1  -33    3    8 o   28.220   13.048 -12.3284   19.859 -12.3284   19.859   0.0000   0.0000   28.220   13.048  ?   ?  0.000000 13.04809 
1 1 1  -33    3    9 o   28.970   12.817  -2.4416   16.795   0.0000   0.0000  -2.4416   16.795  ?   ?    28.970   12.817 0.000000 12.81700 
1 1 1  -33    3   10 o   55.233   16.417   41.621   22.308   0.0000   0.0000   41.621   22.308  ?   ?    55.233   16.417 0.000000 16.41750 
1 1 1  -33    3   11 o   30.217   13.216   0.0001   17.390   0.0000   0.0000   0.0001   17.390  ?   ?    30.217   13.216 0.000000 13.21602 
1 1 1  -33    3   12 o   52.421   13.901   37.033   16.976 -28.4454   28.424   73.340   21.166   30.069   14.408   75.112   12.747 -45.04301 19.23727 
1 1 1  -33    3   13 o   50.749   14.637   35.464   17.964  -3.0404   27.917   62.674   23.469   35.484   16.047   67.029   15.571 -31.54491 22.35981 
1 1 1  -33    3   14 o   63.520   13.417   54.085   18.924   39.941   27.883   66.165   25.767   52.212   18.552   67.862   16.682 -15.64993 24.94947 
1 1 1  -33    4    1 o   29.984   11.735   6.8329   11.714   9.0812   24.731   6.1826   13.301   40.313   16.599   30.885   12.371 9.428179 20.70178 
1 1 1  -33    4    2 o   52.106   12.532   33.849   14.785   26.104   24.003   38.585   18.768   48.005   17.196   55.229   14.603 -7.224319 22.55973 
1 1 1  -33    4    3 o   87.955   9.8770   92.585   19.571  102.340   30.214   85.532   25.690   90.136   15.159   82.773   14.040 7.363586 20.66204 
1 1 1  -33    4    4 o  115.532   9.1793  158.596   24.112  208.680   36.427  119.541   32.167  130.887   12.284   97.419   14.874 33.46787 19.29082 
1 1 1  -33    4    5 o   84.629   9.8802   86.320   18.808   98.789   30.436   78.616   23.923   87.600   15.734   78.992   13.708 8.608795 20.86788 
1 1 1  -33    4    6 o  154.776   8.9978  285.184   31.788  266.989   46.970  300.561   43.179  145.768   14.237  156.583   12.123 -10.81483 18.69952 
1 1 1  -33    4    7 o   51.550   18.384   33.690   27.404   33.690   27.404   0.0000   0.0000   51.550   18.384  ?   ?  0.000000 18.38398 
1 1 1  -33    4    8 o   35.939   13.719   12.787   15.718   0.0000   0.0000   12.787   15.718  ?   ?    35.939   13.719 0.000000 13.71934 
1 1 1  -33    4    9 o   41.059   15.325   18.806   19.364   0.0000   0.0000   18.806   19.364  ?   ?    41.059   15.325 0.000000 15.32509 
1 1 1  -33    4   10 o   33.301   13.943   5.8586   17.865   0.0000   0.0000   5.8586   17.865  ?   ?    33.301   13.943 0.000000 13.94252 
1 1 1  -33    4   12 o   37.684   15.398   12.301   21.076   0.0000   0.0000   12.301   21.076  ?   ?    37.684   15.398 0.000000 15.39818 
1 1 1  -33    4   13 o   35.420   13.658   13.186   15.686   6.1283   23.430   18.918   21.117   36.131   15.574   40.745   15.810 -4.613525 22.19250 
1 1 1  -33    4   14 o   46.403   14.449   29.194   17.012   14.817   24.999   41.594   23.218   40.220   16.637   53.838   16.897 -13.61716 23.71316 
1 1 1  -33    5    1 o   87.636   9.9701   91.637   19.674  104.608   30.022   81.874   26.047   91.712   14.782   81.021   14.559 10.69102 20.74762 
1 1 1  -33    5    2 o  196.199   8.9262  453.189   40.042  504.909   58.776  408.394   54.700  204.484   12.600  183.464   13.092 21.02029 18.16996 
1 1 1  -33    5    3 f   59.726   11.774   44.129   15.547   30.747   24.870   52.713   19.919   50.551   17.556   64.646   13.857 -14.09510 22.36545 
1 1 1  -33    5    4 o   97.394   9.4002  113.273   20.727   95.076   31.771  126.757   27.349   85.526   16.804  101.880   11.936 -16.35417 20.61188 
1 1 1  -33    5    5 o  128.691   9.0539  197.059   26.540  228.483   39.887  172.095   35.552  136.113   12.939  117.684   13.417 18.42933 18.63955 
1 1 1  -33    5    6 o   55.251   12.720   38.829   15.778   25.336   26.935   45.877   19.468   47.548   18.004   59.478   14.427 -11.92970 23.07167 
1 1 1  -33    5    7 o   22.076   10.139  -7.4057   11.710   25.214   20.392 -23.4548   14.304   45.437   15.889   20.057   9.7573 25.37989 18.64597 
1 1 1  -33    5    8 f   87.626   10.119   93.549   19.954   61.791   30.696  116.791   26.259   66.321   19.134   96.870   12.087 -30.54922 22.63236 
1 1 1  -33    5    9 o   39.710   14.452   18.016   17.037   0.0000   0.0000   18.016   17.037  ?   ?    39.710   14.452 0.000000 14.45168 
1 1 1  -33    5   11 o   61.307   16.448   52.432   23.595   0.0000   0.0000   52.432   23.595  ?   ?    61.307   16.448 0.000000 16.44835 
1 1 1  -33    5   12 o   50.400   17.061   35.255   23.450   0.0000   0.0000   35.255   23.450  ?   ?    50.400   17.061 0.000000 17.06118 
1 1 1  -33    5   13 o   69.754   13.002   63.808   20.026   54.628   29.724   71.438   27.100   60.340   19.143   70.951   16.903 -10.61129 25.53753 
1 1 1  -33    6    1 o  155.430   8.8853  284.344   31.527  307.428   46.218  264.254   43.116  159.481   12.748  147.728   12.860 11.75323 18.10730 
1 1 1  -33    6    2 o   20.844   9.8785 -14.3557   12.628 -20.3875   19.090  -9.6636   16.837   25.742   12.184   26.824   12.259 -1.082121 17.28414 
1 1 1  -33    6    3 f   73.682   10.976   66.101   17.975   47.801   27.117   80.445   24.007   60.373   18.138   80.320   13.518 -19.94674 22.62087 
1 1 1  -33    6    4 o   33.858   12.295   11.973   12.323  -2.4341   21.020   19.518   15.210   32.802   14.433   40.671   13.741 -7.868481 19.92779 
1 1 1  -33    6    5 o   42.882   13.288   22.848   14.407   27.437   25.570   20.714   17.438   48.388   17.690   42.072   14.695 6.316601 22.99728 
1 1 1  -33    6    6 o   31.385   11.976   9.0783   11.975 -16.9997   20.822   21.968   14.639   27.861   13.042   42.124   13.442 -14.26324 18.72878 
1 1 1  -33    6    7 o   89.180   9.9448   96.447   19.986  116.438   31.022   82.263   26.131   95.251   14.678   79.695   14.849 15.55579 20.87889 
1 1 1  -33    6    8 o   62.138   15.267   51.104   21.589   0.0000   0.0000   51.104   21.589  ?   ?    62.138   15.267 0.000000 15.26716 
1 1 1  -33    6    9 o  100.228   12.776  126.745   28.689   0.0000   0.0000  126.745   28.689  ?   ?   100.228   12.776 0.000000 12.77617 
1 1 1  -33    6   10 o   86.698   14.115   98.027   27.089   0.0000   0.0000   98.027   27.089  ?   ?    86.698   14.115 0.000000 14.11498 
1 1 1  -33    6   11 o   43.770   15.729   24.052   20.100   0.0000   0.0000   24.052   20.100  ?   ?    43.770   15.729 0.000000 15.72877 
1 1 1  -33    6   12 o  112.227   13.935  164.784   35.081   0.0000   0.0000  164.784   35.081  ?   ?   112.227   13.935 0.000000 13.93495 
1 1 1  -33    7    1 o   47.486   13.507   28.079   15.402   37.315   23.122   20.713   20.650   54.372   16.831   43.775   15.914 10.59772 23.16310 
1 1 1  -33    7    2 o   43.902   13.667   23.610   15.221   42.779   22.807   8.2169   20.438   57.619   16.452   36.999   15.146 20.62062 22.36250 
1 1 1  -33    7    3 o   22.257   10.307  -9.5122   12.459   29.013   18.648 -40.5733   16.744   48.178   15.147   19.287   9.5997 28.89125 17.93241 
1 1 1  -33    7    4 o  118.887   9.4068  168.626   25.429  190.271   38.338  151.623   33.979  123.691   13.753  110.303   13.734 13.38828 19.43615 
1 1 1  -33    7    5 o   87.322   15.995   99.027   30.840   99.027   30.840   0.0000   0.0000   87.322   15.995  ?   ?  0.000000 15.99512 
1 1 1  -33    7    6 o   76.659   10.908   72.146   18.629   80.003   28.047   65.943   24.920   77.932   16.227   70.840   15.753 7.091980 22.61545 
1 1 1  -33    7    7 o   70.301   14.314   63.833   22.283   0.0000   0.0000   63.833   22.283  ?   ?    70.301   14.314 0.000000 14.31364 
1 1 1  -33    7    8 o   69.273   11.743   60.116   17.982   70.944   30.592   54.399   22.228   71.380   18.534   64.053   15.340 7.327454 24.05875 
1 1 1  -33    7    9 o   31.631   13.104   5.6620   15.543   0.0000   0.0000   5.6620   15.543  ?   ?    31.631   13.104 0.000000 13.10450 
1 1 1  -33    7   10 o   91.527   14.330  109.553   29.082   0.0000   0.0000  109.553   29.082  ?   ?    91.527   14.330 0.000000 14.33020 
1 1 1  -33    7   11 o  101.857   14.022  135.484   31.874   0.0000   0.0000  135.484   31.874  ?   ?   101.857   14.022 0.000000 14.02211 
1 1 1  -33    7   12 o   33.045   13.697   7.0245   16.992   0.0000   0.0000   7.0245   16.992  ?   ?    33.045   13.697 0.000000 13.69703 
1 1 1  -33    8    1 o  100.505   9.4824  120.118   21.589   94.115   31.991  141.865   29.257   85.557   16.910  108.183   11.998 -22.62529 20.73435 
1 1 1  -33    8    2 o   61.820   12.216   47.488   16.698   44.023   25.232   50.188   22.273   58.215   17.497   62.394   15.611 -4.179180 23.44913 
1 1 1  -33    8    3 o   94.321   9.7288  106.610   20.735  129.705   33.287   91.967   26.505  101.498   14.736   85.593   13.991 15.90488 20.32006 
1 1 1  -33    8    4 o   56.245   17.387   41.497   24.684   41.497   24.684   0.0000   0.0000   56.245   17.387  ?   ?  0.000000 17.38675 
1 1 1  -33    8    5 o   43.656   13.384   23.854   14.664   38.932   22.275   12.323   19.481   54.503   16.453   38.033   15.057 16.46943 22.30306 
1 1 1  -33    8    6 o   44.719   15.879   23.737   20.425   0.0000   0.0000   23.737   20.425  ?   ?    44.719   15.879 0.000000 15.87929 
1 1 1  -33    8    7 o   48.391   13.614   30.140   15.734   33.789   23.899   27.347   20.904   51.108   17.224   46.845   16.103 4.263424 23.57915 
1 1 1  -33    8    8 o   82.116   10.952   83.265   20.104   88.070   30.156   79.422   26.972   80.839   16.821   77.378   15.742 3.461395 23.03792 
1 1 1  -33    8    9 o   29.640   12.638   2.3955   15.123   0.0000   0.0000   2.3955   15.123  ?   ?    29.640   12.638 0.000000 12.63804 
1 1 1  -33    8   10 o   46.242   15.511   27.911   19.382   0.0000   0.0000   27.911   19.382  ?   ?    46.242   15.511 0.000000 15.51077 
1 1 1  -33    8   11 o   39.154   14.866   16.855   18.395   0.0000   0.0000   16.855   18.395  ?   ?    39.154   14.866 0.000000 14.86645 
1 1 1  -33    9    1 o   38.551   13.532   16.547   14.799  -0.7906   24.389   26.651   18.619   36.006   15.701   46.708   15.183 -10.70189 21.84168 
1 1 1  -33    9    2 o   55.057   12.684   38.100   15.680   33.156   23.634   41.987   20.956   51.525   17.124   57.054   15.585 -5.529331 23.15442 
1 1 1  -33    9    3 o   70.701   17.105   66.022   27.420   66.022   27.420   0.0000   0.0000   70.701   17.105  ?   ?  0.000000 17.10529 
1 1 1  -33    9    4 o   49.823   13.189   31.583   15.299   49.605   23.468   18.264   20.175   61.340   16.380   41.651   15.623 19.68844 22.63613 
1 1 1  -33    9    5 o   71.336   15.100   65.936   23.922   0.0000   0.0000   65.936   23.922  ?   ?    71.336   15.100 0.000000 15.09969 
1 1 1  -33    9    6 f   55.325   12.767   38.995   15.863   43.898   23.911   35.140   21.201   57.376   16.982   51.927   16.124 5.448826 23.41766 
1 1 1  -33    9    7 o   57.275   12.813   41.977   16.401   73.916   25.264   18.710   21.563   75.153   15.187   42.076   16.067 33.07754 22.10887 
1 1 1  -33    9    8 o   53.829   14.973   38.494   19.148   0.0000   0.0000   38.494   19.148  ?   ?    53.829   14.973 0.000000 14.97338 
1 1 1  -33    9    9 o   19.605   9.3570 -14.2023   11.738   0.0000   0.0000 -14.2023   11.738  ?   ?    19.605   9.3570 0.000000 9.356981 
1 1 1  -33    9   10 o   26.441   11.713  -2.4268   14.072   0.0000   0.0000  -2.4268   14.072  ?   ?    26.441   11.713 0.000000 11.71332 
1 1 1  -33    9   11 o   80.567   13.925   84.690   24.789   0.0000   0.0000   84.690   24.789  ?   ?    80.567   13.925 0.000000 13.92500 
1 1 1  -33   10    1 o   28.359   11.853   2.7504   12.879   19.242   19.487 -10.0389   17.161   42.223   15.442   26.939   12.336 15.28405 19.76464 
1 1 1  -33   10    2 o   55.596   17.320   40.040   24.441   40.040   24.441   0.0000   0.0000   55.596   17.320  ?   ?  0.000000 17.31989 
1 1 1  -33   10    3 o   48.399   13.247   29.689   15.123   33.403   23.097   26.902   20.007   51.346   16.924   46.835   15.759 4.511158 23.12510 
1 1 1  -33   10    4 o   93.234   13.444  108.753   27.906   0.0000   0.0000  108.753   27.906  ?   ?    93.234   13.444 0.000000 13.44418 
1 1 1  -33   10    5 o   52.129   13.067   34.677   15.584   39.068   23.926   31.441   20.539   54.562   17.157   49.620   15.931 4.942657 23.41286 
1 1 1  -33   10    6 o   56.783   12.736   41.099   16.170   52.309   24.781   32.787   21.338   62.366   16.911   50.345   16.245 12.02105 23.44959 
1 1 1  -33   10    7 o   50.882   12.555   33.235   14.554   32.812   24.221   33.474   18.208   50.328   17.332   50.527   14.783 -0.1988258 22.78074 
1 1 1  -33   10    8 o   26.942   11.757  -0.7604   13.696   0.0000   0.0000  -0.7604   13.696  ?   ?    26.942   11.757 0.000000 11.75741 
1 1 1  -33   10    9 o   42.516   14.552   22.549   17.065   0.0000   0.0000   22.549   17.065  ?   ?    42.516   14.552 0.000000 14.55171 
1 1 1  -33   10   10 o   30.806   12.717   5.5733   14.565   0.0000   0.0000   5.5733   14.565  ?   ?    30.806   12.717 0.000000 12.71683 
1 1 1  -33   11    1 o   40.339   15.753   14.579   21.071   14.579   21.071   0.0000   0.0000   40.339   15.753  ?   ?  0.000000 15.75342 
1 1 1  -33   11    2 o   54.576   12.712   37.583   15.608   39.642   23.934   36.060   20.587   55.267   17.127   52.944   15.780 2.323471 23.28788 
1 1 1  -33   11    3 o  119.980   12.389  176.657   33.586   0.0000   0.0000  176.657   33.586  ?   ?   119.980   12.389 0.000000 12.38879 
1 1 1  -33   11    4 o   60.715   12.234   46.252   16.439   61.305   25.260   35.194   21.652   68.199   16.366   52.201   16.308 15.99862 23.10390 
1 1 1  -33   11    5 o   64.842   12.164   52.746   17.418   7.0454   28.452   80.140   22.028   40.647   17.333   80.159   12.387 -39.51198 21.30386 
1 1 1  -33   11    6 o   54.363   12.057   37.517   14.632   22.467   24.481   45.881   18.250   45.047   17.139   59.563   13.658 -14.51585 21.91556 
1 1 1  -33   11    7 o   64.760   11.686   52.759   16.711   15.686   29.374   70.499   20.320   43.740   18.058   74.767   12.281 -31.02689 21.83870 
1 1 1  -33   11    8 o   46.594   15.472   28.009   19.294   0.0000   0.0000   28.009   19.294  ?   ?    46.594   15.472 0.000000 15.47209 
1 1 1  -33   11    9 o   28.915   12.187   3.0918   13.790   0.0000   0.0000   3.0918   13.790  ?   ?    28.915   12.187 0.000000 12.18654 
1 1 1  -33   12    1 o   30.698   12.231   6.7216   12.934 -11.4758   20.086   19.610   16.904   29.020   13.310   41.336   14.466 -12.31512 19.65778 
1 1 1  -33   12    2 o   78.959   14.135   78.817   24.646   0.0000   0.0000   78.817   24.646  ?   ?    78.959   14.135 0.000000 14.13512 
1 1 1  -33   12    3 o   25.816   11.232  -1.0327   12.420   7.6976   19.541  -6.9503   16.088   35.890   14.764   26.907   12.173 8.983019 19.13526 
1 1 1  -33   12    4 o   43.980   13.695   24.192   15.283   34.128   25.102   18.339   19.265   51.773   17.650   41.216   15.305 10.55707 23.36169 
1 1 1  -33   12    5 f   64.876   11.031   52.186   15.820   61.696   25.943   46.557   19.960   67.761   16.788   59.661   14.693 8.099873 22.30927 
1 1 1  -33   12    6 o   28.164   11.645   3.9449   12.240   21.890   24.260  -2.1836   14.177   44.596   17.039   26.826   11.826 17.76950 20.74100 
1 1 1  -33   12    7 o   42.942   14.322   23.056   16.527   0.0000   0.0000   23.056   16.527  ?   ?    42.942   14.322 0.000000 14.32155 
1 1 1  -33   12    8 o   68.139   14.126   60.585   21.340   0.0000   0.0000   60.585   21.340  ?   ?    68.139   14.126 0.000000 14.12555 
1 1 1  -33   13    1 o   39.251   14.708   15.659   17.872   0.0000   0.0000   15.659   17.872  ?   ?    39.251   14.708 0.000000 14.70808 
1 1 1  -33   13    2 o  106.526   9.4183  135.593   22.763  119.601   35.314  146.960   29.774   96.031   16.644  109.560   12.054 -13.52902 20.55023 
1 1 1  -33   13    3 o   75.291   10.714   69.271   17.971   32.044   27.433   97.258   23.785   51.160   18.376   88.798   11.991 -37.63781 21.94218 
1 1 1  -33   13    4 o   25.955   11.157   0.3174   11.964  -6.2112   19.498   4.2597   15.152   30.021   13.508   30.872   12.877 -0.8509350 18.66215 
1 1 1  -33   13    5 o   56.353   14.943   41.810   19.617   0.0000   0.0000   41.810   19.617  ?   ?    56.353   14.943 0.000000 14.94317 
1 1 1  -33   13    6 o   57.382   14.334   43.212   18.800   0.0000   0.0000   43.212   18.800  ?   ?    57.382   14.334 0.000000 14.33442 
1 1 1  -33   13    7 f   36.359   13.478   14.147   14.928   0.0000   0.0000   14.147   14.928  ?   ?    36.359   13.478 0.000000 13.47781 
1 1 1  -33   14    1 o   69.265   14.573   61.379   22.406   0.0000   0.0000   61.379   22.406  ?   ?    69.265   14.573 0.000000 14.57342 
1 1 1  -33   14    2 o   50.833   15.459   33.196   19.615   0.0000   0.0000   33.196   19.615  ?   ?    50.833   15.459 0.000000 15.45909 
1 1 1  -33   14    3 o   59.132   16.079   46.310   22.367   0.0000   0.0000   46.310   22.367  ?   ?    59.132   16.079 0.000000 16.07933 
1 1 1  -33   14    4 o   69.218   14.474   62.138   22.226   0.0000   0.0000   62.138   22.226  ?   ?    69.218   14.474 0.000000 14.47350 
1 1 1  -33   14    5 o   31.251   13.187   3.6251   16.176   0.0000   0.0000   3.6251   16.176  ?   ?    31.251   13.187 0.000000 13.18657 
1 1 1  -33   14    6 o   35.810   13.969   11.784   16.553   0.0000   0.0000   11.784   16.553  ?   ?    35.810   13.969 0.000000 13.96906 
1 1 1  -33   15    2 o   37.802   14.485   13.887   17.565   0.0000   0.0000   13.887   17.565  ?   ?    37.802   14.485 0.000000 14.48468 
1 1 1  -33   15    3 o   18.621   9.1825 -28.8762   14.051   0.0000   0.0000 -28.8762   14.051  ?   ?    18.621   9.1825 0.000000 9.182468 
1 1 1  -33   15    4 o   55.102   15.157   40.030   19.743   0.0000   0.0000   40.030   19.743  ?   ?    55.102   15.157 0.000000 15.15725 
1 1 1  -33   15    5 o   38.125   14.321   15.245   16.964   0.0000   0.0000   15.245   16.964  ?   ?    38.125   14.321 0.000000 14.32068 
1 1 1  -33   16    1 o   68.473   14.607   60.572   22.229   0.0000   0.0000   60.572   22.229  ?   ?    68.473   14.607 0.000000 14.60687 
1 1 1  -33   16    2 o   35.516   14.762   6.9733   19.813   0.0000   0.0000   6.9733   19.813  ?   ?    35.516   14.762 0.000000 14.76177 
1 1 1  -33   16    3 o   75.371   15.879   74.951   26.568   0.0000   0.0000   74.951   26.568  ?   ?    75.371   15.879 0.000000 15.87871 
1 1 1  -33   16    4 o  111.302   13.318  155.661   33.309   0.0000   0.0000  155.661   33.309  ?   ?   111.302   13.318 0.000000 13.31847 
1 1 1  -33   17    1 o   44.829   16.265   23.445   21.559   0.0000   0.0000   23.445   21.559  ?   ?    44.829   16.265 0.000000 16.26529 
1 1 1  -33   17    2 o   76.568   15.590   76.789   26.435   0.0000   0.0000   76.789   26.435  ?   ?    76.568   15.590 0.000000 15.59050 
1 1 1  -33   17    3 o   71.630   16.333   68.207   26.222   0.0000   0.0000   68.207   26.222  ?   ?    71.630   16.333 0.000000 16.33268 
1 1 1  -33   18    1 o   52.348   13.297   35.183   15.986   28.257   23.679   40.984   21.670   48.078   17.095   55.694   16.080 -7.615845 23.46888 
1 1 1  -33   18    2 o   34.065   14.926  -0.7027   22.266   0.0000   0.0000  -0.7027   22.266  ?   ?    34.065   14.926 0.000000 14.92556 
1 1 1  -32  -37    1 o   29.206   14.546   61.421   38.704   0.0000   0.0000   61.421   38.704  ?   ?    29.206   14.546 0.000000 14.54598 
1 1 1  -32  -36    2 o   27.192   13.782   29.331   43.543   0.0000   0.0000   29.331   43.543  ?   ?    27.192   13.782 0.000000 13.78153 
1 1 1  -32  -35    1 o   33.078   16.327   67.429   44.778   0.0000   0.0000   67.429   44.778  ?   ?    33.078   16.327 0.000000 16.32719 
1 1 1  -32  -35    2 o   25.254   12.834 -16.8728   39.577   0.0000   0.0000 -16.8728   39.577  ?   ?    25.254   12.834 0.000000 12.83422 
1 1 1  -32  -35    3 o   28.709   14.448   34.478   43.162   0.0000   0.0000   34.478   43.162  ?   ?    28.709   14.448 0.000000 14.44848 
1 1 1  -32  -34    1 o   33.458   16.428   49.403   43.387   0.0000   0.0000   49.403   43.387  ?   ?    33.458   16.428 0.000000 16.42755 
1 1 1  -32  -34    2 o   31.981   15.864   45.273   44.234   0.0000   0.0000   45.273   44.234  ?   ?    31.981   15.864 0.000000 15.86414 
1 1 1  -32  -34    3 o   29.649   14.831   27.215   42.180   0.0000   0.0000   27.215   42.180  ?   ?    29.649   14.831 0.000000 14.83106 
1 1 1  -32  -34    4 o   25.526   12.993 -19.2592   41.774   0.0000   0.0000 -19.2592   41.774  ?   ?    25.526   12.993 0.000000 12.99321 
1 1 1  -32  -33    1 o   25.160   10.820   7.0107   11.260   0.0000   0.0000   7.0107   11.260  ?   ?    25.160   10.820 0.000000 10.81985 
1 1 1  -32  -33    2 o   20.530   9.6102  -2.8096   11.305   0.0000   0.0000  -2.8096   11.305  ?   ?    20.530   9.6102 0.000000 9.610217 
1 1 1  -32  -33    3 o   29.314   14.664   8.1777   41.259   0.0000   0.0000   8.1777   41.259  ?   ?    29.314   14.664 0.000000 14.66397 
1 1 1  -32  -33    4 o   30.828   15.319   30.287   41.966   0.0000   0.0000   30.287   41.966  ?   ?    30.828   15.319 0.000000 15.31943 
1 1 1  -32  -33    5 o   31.821   15.797   47.880   44.174   0.0000   0.0000   47.880   44.174  ?   ?    31.821   15.797 0.000000 15.79659 
1 1 1  -32  -32    1 o   26.803   11.144   8.7369   11.298   0.0000   0.0000   8.7369   11.298  ?   ?    26.803   11.144 0.000000 11.14448 
1 1 1  -32  -32    2 o   26.629   11.722   7.2564   13.882   0.0000   0.0000   7.2564   13.882  ?   ?    26.629   11.722 0.000000 11.72239 
1 1 1  -32  -32    3 o   27.335   11.335   10.595   11.645   0.0000   0.0000   10.595   11.645  ?   ?    27.335   11.335 0.000000 11.33542 
1 1 1  -32  -32    4 o   39.486   18.776   86.422   46.378   0.0000   0.0000   86.422   46.378  ?   ?    39.486   18.776 0.000000 18.77632 
1 1 1  -32  -32    5 o   28.300   13.986   4.1579   33.210   0.0000   0.0000   4.1579   33.210  ?   ?    28.300   13.986 0.000000 13.98575 
1 1 1  -32  -32    6 o   28.982   14.544   9.5351   42.166   0.0000   0.0000   9.5351   42.166  ?   ?    28.982   14.544 0.000000 14.54439 
1 1 1  -32  -31    1 f   45.317   13.016   33.662   14.234   0.0000   0.0000   33.662   14.234  ?   ?    45.317   13.016 0.000000 13.01606 
1 1 1  -32  -31    2 o   35.200   13.292   21.142   14.656   0.0000   0.0000   21.142   14.656  ?   ?    35.200   13.292 0.000000 13.29157 
1 1 1  -32  -31    3 o   23.083   10.310   1.9493   11.133   0.0000   0.0000   1.9493   11.133  ?   ?    23.083   10.310 0.000000 10.31011 
1 1 1  -32  -31    4 o   37.904   13.781   27.678   15.488   0.0000   0.0000   27.678   15.488  ?   ?    37.904   13.781 0.000000 13.78143 
1 1 1  -32  -31    5 o   31.672   15.657   16.204   41.728   0.0000   0.0000   16.204   41.728  ?   ?    31.672   15.657 0.000000 15.65656 
1 1 1  -32  -31    6 f   30.661   15.248   14.506   41.894   0.0000   0.0000   14.506   41.894  ?   ?    30.661   15.248 0.000000 15.24811 
1 1 1  -32  -31    7 o   32.983   15.967   36.975   37.101   0.0000   0.0000   36.975   37.101  ?   ?    32.983   15.967 0.000000 15.96747 
1 1 1  -32  -30    1 o   37.064   13.419   21.671   14.663   0.0000   0.0000   21.671   14.663  ?   ?    37.064   13.419 0.000000 13.41885 
1 1 1  -32  -30    2 o   29.599   12.493   9.9591   14.528   0.0000   0.0000   9.9591   14.528  ?   ?    29.599   12.493 0.000000 12.49348 
1 1 1  -32  -30    3 o   20.063   9.4359  -6.2483   11.122   0.0000   0.0000  -6.2483   11.122  ?   ?    20.063   9.4359 0.000000 9.435857 
1 1 1  -32  -30    4 o   54.206   13.074   48.408   16.057   0.0000   0.0000   48.408   16.057  ?   ?    54.206   13.074 0.000000 13.07395 
1 1 1  -32  -30    5 o   34.363   13.458   21.215   15.414   0.0000   0.0000   21.215   15.414  ?   ?    34.363   13.458 0.000000 13.45796 
1 1 1  -32  -30    6 o   30.492   15.130   1.0094   40.330   0.0000   0.0000   1.0094   40.330  ?   ?    30.492   15.130 0.000000 15.12968 
1 1 1  -32  -30    7 f   29.694   14.815   0.0014   40.901   0.0000   0.0000   0.0014   40.901  ?   ?    29.694   14.815 0.000000 14.81529 
1 1 1  -32  -30    8 f   48.234   21.037  121.804   43.788   0.0000   0.0000  121.804   43.788  ?   ?    48.234   21.037 0.000000 21.03650 
1 1 1  -32  -29    1 o   41.600   13.781   27.104   15.309   0.0000   0.0000   27.104   15.309  ?   ?    41.600   13.781 0.000000 13.78083 
1 1 1  -32  -29    2 o   35.832   13.719   19.290   15.747   0.0000   0.0000   19.290   15.747  ?   ?    35.832   13.719 0.000000 13.71857 
1 1 1  -32  -29    3 o   38.583   13.705   24.194   15.215   0.0000   0.0000   24.194   15.215  ?   ?    38.583   13.705 0.000000 13.70485 
1 1 1  -32  -29    4 o   31.959   12.216   14.941   12.473   0.0000   0.0000   14.941   12.473  ?   ?    31.959   12.216 0.000000 12.21609 
1 1 1  -32  -29    5 o   45.428   13.406   34.944   14.919   0.0000   0.0000   34.944   14.919  ?   ?    45.428   13.406 0.000000 13.40632 
1 1 1  -32  -29    6 o   35.275   13.490   22.012   15.216   0.0000   0.0000   22.012   15.216  ?   ?    35.275   13.490 0.000000 13.49025 
1 1 1  -32  -29    7 o   30.659   15.201  -2.0174   40.420   0.0000   0.0000  -2.0174   40.420  ?   ?    30.659   15.201 0.000000 15.20074 
1 1 1  -32  -29    8 f   33.454   16.141   26.883   37.125   0.0000   0.0000   26.883   37.125  ?   ?    33.454   16.141 0.000000 16.14070 
1 1 1  -32  -29    9 o   48.466   21.761  140.913   50.304   0.0000   0.0000  140.913   50.304  ?   ?    48.466   21.761 0.000000 21.76137 
1 1 1  -32  -28    1 o   53.658   18.610   53.534   27.943   53.534   27.943   0.0000   0.0000   53.658   18.610  ?   ?  0.000000 18.61014 
1 1 1  -32  -28    2 o   73.555   24.598  137.583   48.752   0.0000   0.0000  137.583   48.752  ?   ?    73.555   24.598 0.000000 24.59846 
1 1 1  -32  -28    3 o   59.352   13.126   52.876   17.384   0.0000   0.0000   52.876   17.384  ?   ?    59.352   13.126 0.000000 13.12574 
1 1 1  -32  -28    4 o   71.048   11.700   72.667   18.393   0.0000   0.0000   72.667   18.393  ?   ?    71.048   11.700 0.000000 11.69966 
1 1 1  -32  -28    5 o   30.551   12.037   12.532   12.394   0.0000   0.0000   12.532   12.394  ?   ?    30.551   12.037 0.000000 12.03657 
1 1 1  -32  -28    6 o   33.762   12.918   17.923   13.957   0.0000   0.0000   17.923   13.957  ?   ?    33.762   12.918 0.000000 12.91808 
1 1 1  -32  -28    7 o   36.184   12.937   22.196   13.580   0.0000   0.0000   22.196   13.580  ?   ?    36.184   12.937 0.000000 12.93710 
1 1 1  -32  -28    8 o   38.849   17.883   46.469   36.710   0.0000   0.0000   46.469   36.710  ?   ?    38.849   17.883 0.000000 17.88257 
1 1 1  -32  -28    9 o   32.465   15.957   15.529   41.282   0.0000   0.0000   15.529   41.282  ?   ?    32.465   15.957 0.000000 15.95654 
1 1 1  -32  -28   10 o   34.693   16.909   39.275   43.507   0.0000   0.0000   39.275   43.507  ?   ?    34.693   16.909 0.000000 16.90858 
1 1 1  -32  -27    1 o   39.297   16.492   19.103   25.089   19.103   25.089   0.0000   0.0000   39.297   16.492  ?   ?  0.000000 16.49249 
1 1 1  -32  -27    2 o   68.822   19.210   84.582   31.458   84.582   31.458   0.0000   0.0000   68.822   19.210  ?   ?  0.000000 19.20999 
1 1 1  -32  -27    3 o   35.064   16.765  -7.0469   38.035   0.0000   0.0000  -7.0469   38.035  ?   ?    35.064   16.765 0.000000 16.76491 
1 1 1  -32  -27    4 o   27.720   13.864 -55.7795   36.793   0.0000   0.0000 -55.7795   36.793  ?   ?    27.720   13.864 0.000000 13.86379 
1 1 1  -32  -27    5 o   20.757   9.8748 -10.4359   12.857   0.0000   0.0000 -10.4359   12.857  ?   ?    20.757   9.8748 0.000000 9.874801 
1 1 1  -32  -27    6 o   24.925   11.227   0.4767   13.509   0.0000   0.0000   0.4767   13.509  ?   ?    24.925   11.227 0.000000 11.22704 
1 1 1  -32  -27    7 o   32.480   12.982   15.476   14.615   0.0000   0.0000   15.476   14.615  ?   ?    32.480   12.982 0.000000 12.98201 
1 1 1  -32  -27    8 o   54.238   13.851   49.937   17.281   0.0000   0.0000   49.937   17.281  ?   ?    54.238   13.851 0.000000 13.85138 
1 1 1  -32  -27    9 o   35.386   17.162   27.339   43.353   0.0000   0.0000   27.339   43.353  ?   ?    35.386   17.162 0.000000 17.16161 
1 1 1  -32  -27   10 o   29.395   14.667 -14.5360   40.109   0.0000   0.0000 -14.5360   40.109  ?   ?    29.395   14.667 0.000000 14.66654 
1 1 1  -32  -27   11 o   33.676   16.480   27.694   42.571   0.0000   0.0000   27.694   42.571  ?   ?    33.676   16.480 0.000000 16.48007 
1 1 1  -32  -26    1 o   56.121   16.793   49.102   23.280   43.756   28.212   60.509   41.212   51.562   18.621   56.151   22.001 -4.589516 28.82325 
1 1 1  -32  -26    2 o   51.023   18.573   44.389   28.142   44.389   28.142   0.0000   0.0000   51.023   18.573  ?   ?  0.000000 18.57308 
1 1 1  -32  -26    3 o   23.753   11.610 -27.9995   20.934 -27.9995   20.934   0.0000   0.0000   23.753   11.610  ?   ?  0.000000 11.60969 
1 1 1  -32  -26    4 o   47.890   16.573   38.513   22.157   49.093   26.387   13.220   40.799   52.171   18.085   39.830   18.515 12.34074 25.88163 
1 1 1  -32  -26    5 o   39.000   14.071   23.011   16.106   0.0000   0.0000   23.011   16.106  ?   ?    39.000   14.071 0.000000 14.07146 
1 1 1  -32  -26    6 o   87.724   10.660  105.593   20.998   0.0000   0.0000  105.593   20.998  ?   ?    87.724   10.660 0.000000 10.66000 
1 1 1  -32  -26    7 o   30.299   14.948 -26.3935   37.384   0.0000   0.0000 -26.3935   37.384  ?   ?    30.299   14.948 0.000000 14.94832 
1 1 1  -32  -26    8 o   60.749   11.935   55.143   16.027   0.0000   0.0000   55.143   16.027  ?   ?    60.749   11.935 0.000000 11.93460 
1 1 1  -32  -26    9 o   69.127   12.654   74.615   19.314   0.0000   0.0000   74.615   19.314  ?   ?    69.127   12.654 0.000000 12.65376 
1 1 1  -32  -26   10 o   33.317   15.912   14.232   34.062   0.0000   0.0000   14.232   34.062  ?   ?    33.317   15.912 0.000000 15.91214 
1 1 1  -32  -26   11 o   34.546   16.777   23.988   41.813   0.0000   0.0000   23.988   41.813  ?   ?    34.546   16.777 0.000000 16.77747 
1 1 1  -32  -26   12 o   40.263   18.385   59.951   37.768   0.0000   0.0000   59.951   37.768  ?   ?    40.263   18.385 0.000000 18.38548 
1 1 1  -32  -25    1 o   51.938   16.315   40.004   21.642   20.160   27.936   69.789   34.225   42.197   17.533   64.197   20.560 -22.00004 27.02099 
1 1 1  -32  -25    2 o   62.962   16.206   59.521   23.528   55.993   28.469   67.123   41.791   58.344   18.758   59.149   22.419 -0.8045197 29.23195 
1 1 1  -32  -25    3 o   33.565   15.081   2.3035   24.203   2.3035   24.203   0.0000   0.0000   33.565   15.081  ?   ?  0.000000 15.08092 
1 1 1  -32  -25    5 o   31.727   13.952   5.6809   19.620  -1.5919   24.545   18.549   32.650   31.741   14.615   39.940   17.760 -8.198982 23.00005 
1 1 1  -32  -25    6 o   66.279   12.033   61.889   17.610   0.0000   0.0000   61.889   17.610  ?   ?    66.279   12.033 0.000000 12.03284 
1 1 1  -32  -25    7 f   43.212   14.292   29.967   16.468   0.0000   0.0000   29.967   16.468  ?   ?    43.212   14.292 0.000000 14.29230 
1 1 1  -32  -25    8 o   85.892   11.018  103.664   21.196   0.0000   0.0000  103.664   21.196  ?   ?    85.892   11.018 0.000000 11.01845 
1 1 1  -32  -25    9 o   19.272   9.0132  -5.7130   9.9078   0.0000   0.0000  -5.7130   9.9078  ?   ?    19.272   9.0132 0.000000 9.013244 
1 1 1  -32  -25   11 o   36.726   17.598   30.671   42.410   0.0000   0.0000   30.671   42.410  ?   ?    36.726   17.598 0.000000 17.59807 
1 1 1  -32  -25   12 o   34.779   16.888   23.088   42.323   0.0000   0.0000   23.088   42.323  ?   ?    34.779   16.888 0.000000 16.88805 
1 1 1  -32  -24    1 o   46.820   16.796   30.476   22.911   14.070   27.610   66.749   41.055   40.499   17.165   62.173   22.461 -21.67398 28.26903 
1 1 1  -32  -24    2 o   59.555   15.948   51.660   22.206   59.985   28.577   38.971   35.280   61.809   18.631   50.758   20.209 11.05066 27.48648 
1 1 1  -32  -24    3 o   48.058   18.066   34.976   27.010   34.976   27.010   0.0000   0.0000   48.058   18.066  ?   ?  0.000000 18.06600 
1 1 1  -32  -24    4 o   46.101   17.811   32.442   26.714   32.442   26.714   0.0000   0.0000   46.101   17.811  ?   ?  0.000000 17.81141 
1 1 1  -32  -24    5 o   35.403   15.556   8.6479   24.346   8.6479   24.346   0.0000   0.0000   35.403   15.556  ?   ?  0.000000 15.55634 
1 1 1  -32  -24    6 o   29.191   13.341  -2.4142   19.938   2.4049   23.215 -15.9627   38.926   32.413   14.648   34.624   16.660 -2.210342 22.18389 
1 1 1  -32  -24    7 o   72.950   24.301  128.858   47.590   0.0000   0.0000  128.858   47.590  ?   ?    72.950   24.301 0.000000 24.30148 
1 1 1  -32  -24    8 o   43.969   12.936   29.307   13.908   0.0000   0.0000   29.307   13.908  ?   ?    43.969   12.936 0.000000 12.93582 
1 1 1  -32  -24    9 o   77.791   11.715   86.820   20.244   0.0000   0.0000   86.820   20.244  ?   ?    77.791   11.715 0.000000 11.71513 
1 1 1  -32  -24   10 o   29.523   11.843   10.967   12.209   0.0000   0.0000   10.967   12.209  ?   ?    29.523   11.843 0.000000 11.84309 
1 1 1  -32  -24   11 o   29.708   14.760 -26.0316   38.890   0.0000   0.0000 -26.0316   38.890  ?   ?    29.708   14.760 0.000000 14.76038 
1 1 1  -32  -24   13 f   37.985   18.049   43.375   42.703   0.0000   0.0000   43.375   42.703  ?   ?    37.985   18.049 0.000000 18.04943 
1 1 1  -32  -23    1 o   87.662   11.959   98.368   23.407  110.358   32.585   85.584   33.646   88.928   16.594   75.434   19.361 13.49454 25.49897 
1 1 1  -32  -23    2 o   54.485   15.596   42.062   20.469   70.725   27.919   8.7513   30.098   69.317   17.554   39.831   17.405 29.48622 24.71991 
1 1 1  -32  -23    3 o   57.348   17.078   49.147   24.122   23.381   29.374  102.511   42.274   44.213   18.135   76.771   22.544 -32.55728 28.93258 
1 1 1  -32  -23    4 o   45.738   17.563   29.856   25.860   29.856   25.860   0.0000   0.0000   45.738   17.563  ?   ?  0.000000 17.56284 
1 1 1  -32  -23    5 o   31.404   14.369  -3.8908   23.216  -3.8908   23.216   0.0000   0.0000   31.404   14.369  ?   ?  0.000000 14.36854 
1 1 1  -32  -23    6 o   41.214   16.198   23.829   22.399   3.9640   26.812   69.719   40.751   34.998   15.786   58.261   22.126 -23.26285 27.17988 
1 1 1  -32  -23    7 o   28.172   13.050  -6.0885   20.005 -12.1365   23.330   10.709   38.881   28.593   13.514   39.664   18.310 -11.07087 22.75738 
1 1 1  -32  -23    8 o   59.861   12.898   51.916   17.177   0.0000   0.0000   51.916   17.177  ?   ?    59.861   12.898 0.000000 12.89788 
1 1 1  -32  -23    9 o   43.650   12.567   28.441   13.254   0.0000   0.0000   28.441   13.254  ?   ?    43.650   12.567 0.000000 12.56690 
1 1 1  -32  -23   10 o   43.121   19.506   42.208   41.285   0.0000   0.0000   42.208   41.285  ?   ?    43.121   19.506 0.000000 19.50570 
1 1 1  -32  -23   11 o   67.997   12.794   70.381   19.211   0.0000   0.0000   70.381   19.211  ?   ?    67.997   12.794 0.000000 12.79364 
1 1 1  -32  -23   12 o   31.018   15.292 -16.1601   38.879   0.0000   0.0000 -16.1601   38.879  ?   ?    31.018   15.292 0.000000 15.29183 
1 1 1  -32  -23   13 o   39.926   18.046   40.453   35.254   0.0000   0.0000   40.453   35.254  ?   ?    39.926   18.046 0.000000 18.04608 
1 1 1  -32  -23   14 o   37.762   17.925   41.567   41.901   0.0000   0.0000   41.567   41.901  ?   ?    37.762   17.925 0.000000 17.92502 
1 1 1  -32  -22    1 o   85.351   11.565   91.747   22.046   84.877   32.641   97.510   29.895   76.705   18.728   84.807   15.963 -8.101509 24.60775 
1 1 1  -32  -22    2 o   98.078   10.841  120.446   23.969  156.211   35.000   88.857   32.894  108.519   14.426   77.815   18.677 30.70363 23.59975 
1 1 1  -32  -22    3 o   28.155   12.674  -3.9339   17.185   22.492   23.803 -32.7029   24.836   43.101   16.769   26.664   12.945 16.43674 21.18418 
1 1 1  -32  -22    4 o   37.969   15.573   13.952   21.658   2.2811   25.823   41.639   39.771   35.508   15.791   52.313   21.236 -16.80502 26.46342 
1 1 1  -32  -22    5 o   50.561   17.017   38.608   23.328   38.608   23.328   0.0000   0.0000   50.561   17.017  ?   ?  0.000000 17.01701 
1 1 1  -32  -22    6 o   46.270   17.643   32.213   25.975   32.213   25.975   0.0000   0.0000   46.270   17.643  ?   ?  0.000000 17.64262 
1 1 1  -32  -22    7 o   35.159   14.519   12.885   18.994   24.031   23.919  -6.1377   31.249   41.569   16.610   34.340   16.043 7.229439 23.09247 
1 1 1  -32  -22    8 o   55.766   16.055   49.522   21.632   50.733   27.682   47.623   34.666   53.422   18.523   50.116   20.006 3.305943 27.26451 
1 1 1  -32  -22    9 o   44.310   19.729   35.009   40.432   0.0000   0.0000   35.009   40.432  ?   ?    44.310   19.729 0.000000 19.72925 
1 1 1  -32  -22   10 o   28.731   12.480   5.3850   15.279   0.0000   0.0000   5.3850   15.279  ?   ?    28.731   12.480 0.000000 12.47974 
1 1 1  -32  -22   11 o   66.340   11.150   62.167   16.356   0.0000   0.0000   62.167   16.356  ?   ?    66.340   11.150 0.000000 11.15024 
1 1 1  -32  -22   12 o   34.036   13.017   17.351   14.168   0.0000   0.0000   17.351   14.168  ?   ?    34.036   13.017 0.000000 13.01703 
1 1 1  -32  -22   13 o   37.176   17.663   22.457   40.868   0.0000   0.0000   22.457   40.868  ?   ?    37.176   17.663 0.000000 17.66295 
1 1 1  -32  -22   14 o   40.234   18.798   47.203   42.920   0.0000   0.0000   47.203   42.920  ?   ?    40.234   18.798 0.000000 18.79816 
1 1 1  -32  -22   15 o   39.050   18.514   53.920   44.444   0.0000   0.0000   53.920   44.444  ?   ?    39.050   18.514 0.000000 18.51439 
1 1 1  -32  -21    1 o  158.879   14.101  322.975   50.826   0.0000   0.0000  322.975   50.826  ?   ?   158.879   14.101 0.000000 14.10114 
1 1 1  -32  -21    2 o   47.297   15.692   29.603   19.848   54.529   27.834   3.8180   28.309   61.605   18.345   38.449   16.838 23.15638 24.90108 
1 1 1  -32  -21    3 o   42.950   15.221   23.520   18.758   10.447   26.078   37.534   27.001   39.273   16.665   51.690   18.267 -12.41693 24.72635 
1 1 1  -32  -21    4 o   50.603   14.492   35.212   17.670   19.665   26.746   47.252   23.538   42.751   17.392   57.176   16.830 -14.42488 24.20207 
1 1 1  -32  -21    5 o   45.141   15.773   28.140   20.092   44.519   26.239   4.9228   31.240   54.192   18.044   38.792   17.303 15.39978 24.99973 
1 1 1  -32  -21    6 o   35.614   15.583   6.2424   24.201   6.2424   24.201   0.0000   0.0000   35.614   15.583  ?   ?  0.000000 15.58344 
1 1 1  -32  -21    7 o   72.009   18.532   83.437   30.770   83.437   30.770   0.0000   0.0000   72.009   18.532  ?   ?  0.000000 18.53187 
1 1 1  -32  -21    8 o   94.385   11.810  119.536   24.995  108.663   31.561  137.828   40.937   83.801   17.011   89.437   20.417 -5.636330 26.57492 
1 1 1  -32  -21    9 o   84.810   18.305  119.405   34.545  119.405   34.545   0.0000   0.0000   84.810   18.305  ?   ?  0.000000 18.30527 
1 1 1  -32  -21   10 o   42.952   19.352   29.752   40.162   0.0000   0.0000   29.752   40.162  ?   ?    42.952   19.352 0.000000 19.35154 
1 1 1  -32  -21   11 o   77.979   10.640   83.044   18.525   0.0000   0.0000   83.044   18.525  ?   ?    77.979   10.640 0.000000 10.63988 
1 1 1  -32  -21   12 o   48.736   13.746   37.814   16.019   0.0000   0.0000   37.814   16.019  ?   ?    48.736   13.746 0.000000 13.74579 
1 1 1  -32  -21   13 o   32.878   12.652   15.502   13.442   0.0000   0.0000   15.502   13.442  ?   ?    32.878   12.652 0.000000 12.65235 
1 1 1  -32  -21   14 o   46.147   20.429   66.151   42.728   0.0000   0.0000   66.151   42.728  ?   ?    46.147   20.429 0.000000 20.42866 
1 1 1  -32  -21   15 o   27.350   13.146  -7.4391   24.090   0.0000   0.0000  -7.4391   24.090  ?   ?    27.350   13.146 0.000000 13.14648 
1 1 1  -32  -21   16 o   34.258   15.627   22.958   27.192   0.0000   0.0000   22.958   27.192  ?   ?    34.258   15.627 0.000000 15.62707 
1 1 1  -32  -20    1 o  109.251   15.434  154.729   37.580   0.0000   0.0000  154.729   37.580  ?   ?   109.251   15.434 0.000000 15.43431 
1 1 1  -32  -20    2 o   53.764   18.831   39.043   28.650   0.0000   0.0000   39.043   28.650  ?   ?    53.764   18.831 0.000000 18.83150 
1 1 1  -32  -20    3 o   64.144   17.594   58.258   26.645   0.0000   0.0000   58.258   26.645  ?   ?    64.144   17.594 0.000000 17.59425 
1 1 1  -32  -20    4 o   80.424   12.671   83.630   22.589   97.194   31.426   69.130   32.491   83.230   17.044   67.570   19.742 15.65932 26.08201 
1 1 1  -32  -20    5 o   86.899   12.022   97.275   23.309   55.031   32.409  142.541   33.548   59.399   20.058  102.878   14.637 -43.47852 24.83058 
1 1 1  -32  -20    6 o   72.145   13.505   70.268   21.515   93.935   29.601   43.763   31.326   80.777   16.542   53.156   19.556 27.62040 25.61423 
1 1 1  -32  -20    7 o   83.985   17.749  106.633   33.101  106.633   33.101   0.0000   0.0000   83.985   17.749  ?   ?  0.000000 17.74907 
1 1 1  -32  -20    9 o   59.779   16.884   56.916   24.151   41.125   29.478   89.154   42.118   49.264   18.792   65.612   22.843 -16.34738 29.57923 
1 1 1  -32  -20   10 o   74.489   15.652   85.262   25.877   65.672   31.948  122.634   44.126   58.654   19.914   76.169   23.192 -17.51473 30.56787 
1 1 1  -32  -20   11 o   56.820   13.583   48.226   17.452   0.0000   0.0000   48.226   17.452  ?   ?    56.820   13.583 0.000000 13.58258 
1 1 1  -32  -20   12 o   38.550   13.507   22.652   14.739   0.0000   0.0000   22.652   14.739  ?   ?    38.550   13.507 0.000000 13.50656 
1 1 1  -32  -20   13 o   29.970   12.414   9.8910   13.944   0.0000   0.0000   9.8910   13.944  ?   ?    29.970   12.414 0.000000 12.41389 
1 1 1  -32  -20   14 o   33.095   10.735   15.642   9.3107   0.0000   0.0000   15.642   9.3107  ?   ?    33.095   10.735 0.000000 10.73511 
1 1 1  -32  -20   15 o   39.296   16.954   31.455   27.817   0.0000   0.0000   31.455   27.817  ?   ?    39.296   16.954 0.000000 16.95363 
1 1 1  -32  -20   16 o   40.477   17.992   44.228   33.477   0.0000   0.0000   44.228   33.477  ?   ?    40.477   17.992 0.000000 17.99162 
1 1 1  -32  -19    1 o   79.338   18.035   84.917   32.055   0.0000   0.0000   84.917   32.055  ?   ?    79.338   18.035 0.000000 18.03473 
1 1 1  -32  -19    2 o   92.351   16.787  113.389   34.230   0.0000   0.0000  113.389   34.230  ?   ?    92.351   16.787 0.000000 16.78666 
1 1 1  -32  -19    3 o   48.854   18.322   29.418   27.745   0.0000   0.0000   29.418   27.745  ?   ?    48.854   18.322 0.000000 18.32192 
1 1 1  -32  -19    4 o   97.467   11.340  118.781   24.865  136.706   34.836  100.165   35.501  101.232   15.504   83.440   18.988 17.79207 24.51384 
1 1 1  -32  -19    5 o   82.621   12.320   87.666   22.622   89.156   31.823   86.144   32.165   78.737   18.021   76.932   18.472 1.805458 25.80610 
1 1 1  -32  -19    6 o   53.470   15.194   40.005   19.498   50.290   27.234   29.189   27.928   57.902   18.318   47.065   18.204 10.83702 25.82503 
1 1 1  -32  -19    7 o   41.352   16.879   18.877   25.293   18.877   25.293   0.0000   0.0000   41.352   16.879  ?   ?  0.000000 16.87942 
1 1 1  -32  -19    8 o   58.124   18.725   54.472   28.358   54.472   28.358   0.0000   0.0000   58.124   18.725  ?   ?  0.000000 18.72503 
1 1 1  -32  -19    9 o   35.558   15.496   8.1753   23.720   8.1753   23.720   0.0000   0.0000   35.558   15.496  ?   ?  0.000000 15.49571 
1 1 1  -32  -19   10 o   35.788   16.949  -9.0085   37.048   0.0000   0.0000  -9.0085   37.048  ?   ?    35.788   16.949 0.000000 16.94920 
1 1 1  -32  -19   11 o   52.717   16.853   46.502   23.002   42.830   27.727   54.608   41.195   49.001   18.329   50.842   21.221 -1.841087 28.04046 
1 1 1  -32  -19   12 o   46.534   14.121   33.646   16.377   0.0000   0.0000   33.646   16.377  ?   ?    46.534   14.121 0.000000 14.12070 
1 1 1  -32  -19   13 o   23.362   10.417  -0.2064   11.311   0.0000   0.0000  -0.2064   11.311  ?   ?    23.362   10.417 0.000000 10.41656 
1 1 1  -32  -19   14 o   39.933   12.801   24.432   13.265   0.0000   0.0000   24.432   13.265  ?   ?    39.933   12.801 0.000000 12.80135 
1 1 1  -32  -19   15 o   40.483   11.692   24.609   11.456   0.0000   0.0000   24.609   11.456  ?   ?    40.483   11.692 0.000000 11.69229 
1 1 1  -32  -19   16 o   22.681   11.380 -44.7529   25.736   0.0000   0.0000 -44.7529   25.736  ?   ?    22.681   11.380 0.000000 11.37966 
1 1 1  -32  -19   17 o   27.175   13.341 -16.4609   28.593   0.0000   0.0000 -16.4609   28.593  ?   ?    27.175   13.341 0.000000 13.34116 
1 1 1  -32  -18    1 o   58.522   14.000   43.806   18.529   78.838   27.368   14.158   25.177   78.052   15.837   42.076   16.962 35.97551 23.20652 
1 1 1  -32  -18    2 o  166.753   13.065  344.433   49.544   0.0000   0.0000  344.433   49.544  ?   ?   166.753   13.065 0.000000 13.06452 
1 1 1  -32  -18    3 o  115.104   13.872  168.117   35.868   0.0000   0.0000  168.117   35.868  ?   ?   115.104   13.872 0.000000 13.87228 
1 1 1  -32  -18    4 o   87.623   11.993   96.443   23.458   80.719   33.098  112.315   33.252   75.130   19.160   91.377   16.480 -16.24694 25.27262 
1 1 1  -32  -18    5 o   62.688   14.577   52.673   20.551   56.260   28.980   49.045   29.149   62.254   18.761   58.259   19.001 3.995178 26.70253 
1 1 1  -32  -18    6 o   52.551   15.284   38.095   19.512   19.299   27.442   57.316   27.750   43.207   17.602   62.452   18.244 -19.24548 25.35152 
1 1 1  -32  -18    7 o   36.674   13.895   15.288   16.048   17.260   24.950   13.897   20.959   40.975   16.750   37.949   15.412 3.025818 22.76130 
1 1 1  -32  -18    8 o   53.382   18.501   43.907   27.613   43.907   27.613   0.0000   0.0000   53.382   18.501  ?   ?  0.000000 18.50064 
1 1 1  -32  -18   10 o   41.832   14.516   24.832   17.002   28.266   25.707   22.162   22.667   44.105   17.348   40.881   16.224 3.223881 23.75215 
1 1 1  -32  -18   11 o   60.269   14.930   54.603   20.521   24.682   28.550   86.579   29.515   42.046   17.616   72.797   17.830 -30.75032 25.06466 
1 1 1  -32  -18   12 f   51.866   16.583   44.939   22.271   34.929   28.098   61.857   36.529   45.104   18.009   54.198   20.857 -9.094090 27.55666 
1 1 1  -32  -18   13 o   25.532   10.671   4.7759   10.439   0.0000   0.0000   4.7759   10.439  ?   ?    25.532   10.671 0.000000 10.67134 
1 1 1  -32  -18   14 o   24.721   10.671   2.8714   11.033   0.0000   0.0000   2.8714   11.033  ?   ?    24.721   10.671 0.000000 10.67139 
1 1 1  -32  -18   15 o   22.870   10.103   0.6987   10.398   0.0000   0.0000   0.6987   10.398  ?   ?    22.870   10.103 0.000000 10.10321 
1 1 1  -32  -18   16 o   29.607   14.280  -9.4646   29.005   0.0000   0.0000  -9.4646   29.005  ?   ?    29.607   14.280 0.000000 14.28043 
1 1 1  -32  -18   17 o   36.844   16.319   26.002   27.297   0.0000   0.0000   26.002   27.297  ?   ?    36.844   16.319 0.000000 16.31858 
1 1 1  -32  -18   18 o   29.811   14.078   3.3499   25.222   0.0000   0.0000   3.3499   25.222  ?   ?    29.811   14.078 0.000000 14.07830 
1 1 1  -32  -17    1 o  214.901   9.3500  546.881   45.953  555.101   64.485  538.400   65.500  213.106   13.266  209.415   13.719 3.690536 19.08394 
1 1 1  -32  -17    2 o   96.204   16.885  120.492   35.882   0.0000   0.0000  120.492   35.882  ?   ?    96.204   16.885 0.000000 16.88530 
1 1 1  -32  -17    3 o   35.526   15.015   5.1030   21.029   0.0000   0.0000   5.1030   21.029  ?   ?    35.526   15.015 0.000000 15.01485 
1 1 1  -32  -17    4 o   55.137   18.724   41.046   28.244   0.0000   0.0000   41.046   28.244  ?   ?    55.137   18.724 0.000000 18.72364 
1 1 1  -32  -17    5 o   72.812   13.427   68.576   21.587   43.559   30.614   93.316   30.444   55.884   19.474   82.926   16.594 -27.04124 25.58478 
1 1 1  -32  -17    6 o   60.054   18.761   52.416   28.657   52.416   28.657   0.0000   0.0000   60.054   18.761  ?   ?  0.000000 18.76149 
1 1 1  -32  -17    7 o   48.509   15.221   32.240   18.842   54.839   26.424   8.8675   26.873   61.228   17.780   38.886   16.719 22.34225 24.40561 
1 1 1  -32  -17    8 o   75.642   18.393   85.810   31.581   0.0000   0.0000   85.810   31.581  ?   ?    75.642   18.393 0.000000 18.39276 
1 1 1  -32  -17    9 o   47.883   17.945   33.278   26.607   33.278   26.607   0.0000   0.0000   47.883   17.945  ?   ?  0.000000 17.94530 
1 1 1  -32  -17   10 o   71.851   18.488   82.008   30.627   82.008   30.627   0.0000   0.0000   71.851   18.488  ?   ?  0.000000 18.48763 
1 1 1  -32  -17   11 o   60.042   14.889   53.273   20.392   44.050   28.610   62.797   29.073   51.067   18.705   60.678   18.888 -9.611481 26.58277 
1 1 1  -32  -17   12 o   83.611   12.920   97.893   23.967   75.542   35.192  117.228   32.731   62.180   20.901   85.902   17.221 -23.72208 27.08151 
1 1 1  -32  -17   13 o   83.725   13.427  101.305   24.901   97.226   33.408  106.403   37.352   72.989   19.568   73.754   21.054 -0.7649155 28.74287 
1 1 1  -32  -17   14 o   27.557   11.019   7.7873   10.533   0.0000   0.0000   7.7873   10.533  ?   ?    27.557   11.019 0.000000 11.01855 
1 1 1  -32  -17   15 o   37.305   12.720   20.628   13.037   0.0000   0.0000   20.628   13.037  ?   ?    37.305   12.720 0.000000 12.71990 
1 1 1  -32  -17   16 o   16.314   7.8214  -9.3744   8.4041   0.0000   0.0000  -9.3744   8.4041  ?   ?    16.314   7.8214 0.000000 7.821421 
1 1 1  -32  -17   17 o   44.037   18.863   49.207   33.968   0.0000   0.0000   49.207   33.968  ?   ?    44.037   18.863 0.000000 18.86252 
1 1 1  -32  -17   18 o   47.413   19.765   66.174   35.668   0.0000   0.0000   66.174   35.668  ?   ?    47.413   19.765 0.000000 19.76460 
1 1 1  -32  -17   19 o   37.791   17.194   31.851   32.645   0.0000   0.0000   31.851   32.645  ?   ?    37.791   17.194 0.000000 17.19350 
1 1 1  -32  -16    1 o  133.972   9.2903  212.460   28.356  254.024   40.918  174.054   39.332  144.790   12.448  118.330   14.824 26.45970 19.35739 
1 1 1  -32  -16    2 o  121.787   9.7784  176.958   27.071  199.473   37.394  152.163   39.242  127.515   12.972  109.288   16.149 18.22710 20.71389 
1 1 1  -32  -16    3 o   69.008   17.148   63.313   27.008   0.0000   0.0000   63.313   27.008  ?   ?    69.008   17.148 0.000000 17.14797 
1 1 1  -32  -16    4 o  121.651   13.674  186.153   37.473   0.0000   0.0000  186.153   37.473  ?   ?   121.651   13.674 0.000000 13.67365 
1 1 1  -32  -16    6 o   69.046   12.567   61.083   19.159   14.734   29.280   95.781   25.335   42.888   17.895   86.386   13.212 -43.49745 22.24416 
1 1 1  -32  -16    7 o   69.481   18.605   70.546   30.224   0.0000   0.0000   70.546   30.224  ?   ?    69.481   18.605 0.000000 18.60517 
1 1 1  -32  -16    8 o   59.808   14.654   49.108   19.931   23.891   28.028   74.905   28.348   44.994   17.980   72.004   17.375 -27.01046 25.00290 
1 1 1  -32  -16    9 o   33.434   14.976  -0.8360   23.670   0.0000   0.0000  -0.8360   23.670  ?   ?    33.434   14.976 0.000000 14.97629 
1 1 1  -32  -16   10 o   35.992   15.624   7.4402   23.916   7.4402   23.916   0.0000   0.0000   35.992   15.624  ?   ?  0.000000 15.62358 
1 1 1  -32  -16   11 o   34.312   15.222   4.2226   23.846   4.2226   23.846   0.0000   0.0000   34.312   15.222  ?   ?  0.000000 15.22160 
1 1 1  -32  -16   12 o   27.710   12.578  -2.9213   17.348   6.0538   22.727 -15.4502   26.852   33.928   14.965   30.184   14.334 3.743938 20.72230 
1 1 1  -32  -16   13 o   40.701   15.349   24.466   19.529   31.065   30.072   19.653   25.681   44.043   18.236   39.258   16.593 4.785023 24.65467 
1 1 1  -32  -16   14 f   33.978   12.088   15.617   11.841   0.0000   0.0000   15.617   11.841  ?   ?    33.978   12.088 0.000000 12.08813 
1 1 1  -32  -16   15 o   47.426   10.941   31.291   11.653   0.0000   0.0000   31.291   11.653  ?   ?    47.426   10.941 0.000000 10.94066 
1 1 1  -32  -16   16 o   42.632   11.891   26.747   12.058   0.0000   0.0000   26.747   12.058  ?   ?    42.632   11.891 0.000000 11.89074 
1 1 1  -32  -16   17 o   22.372   9.8218   1.2557   9.6856   0.0000   0.0000   1.2557   9.6856  ?   ?    22.372   9.8218 0.000000 9.821814 
1 1 1  -32  -16   18 f   36.636   16.729   22.872   31.264   0.0000   0.0000   22.872   31.264  ?   ?    36.636   16.729 0.000000 16.72865 
1 1 1  -32  -16   19 o   32.104   15.256   4.4951   30.518   0.0000   0.0000   4.4951   30.518  ?   ?    32.104   15.256 0.000000 15.25613 
1 1 1  -32  -15    1 o   26.001   11.734  -6.6744   14.839 -10.5163   21.919  -3.4243   20.161   31.072   14.118   32.056   14.118 -0.9831257 19.96603 
1 1 1  -32  -15    2 o  135.735   9.2286  218.135   28.545  243.404   41.153  194.702   39.629  141.373   12.838  125.639   13.996 15.73385 18.99221 
1 1 1  -32  -15    3 o   60.643   17.312   48.422   25.254   0.0000   0.0000   48.422   25.254  ?   ?    60.643   17.312 0.000000 17.31183 
1 1 1  -32  -15    5 o  145.886   14.084  269.407   46.517   0.0000   0.0000  269.407   46.517  ?   ?   145.886   14.084 0.000000 14.08393 
1 1 1  -32  -15    6 o   26.457   11.883  -4.7392   15.010 -23.1969   23.701   7.6221   19.396   28.360   13.468   35.217   14.619 -6.857075 19.87686 
1 1 1  -32  -15    7 o   38.590   14.660   16.165   17.894 -11.8256   25.776   42.203   24.860   32.397   14.939   54.979   17.514 -22.58130 23.01968 
1 1 1  -32  -15    8 o   64.688   13.967   55.950   20.105   55.742   28.449   56.156   28.416   61.448   18.603   61.691   18.574 -0.2429466 26.28865 
1 1 1  -32  -15    9 o   39.910   14.269   20.053   16.520  -3.2439   28.263   32.143   20.361   35.511   16.094   48.059   15.892 -12.54830 22.61770 
1 1 1  -32  -15   10 o   47.638   17.827   32.227   26.238   32.227   26.238   0.0000   0.0000   47.638   17.827  ?   ?  0.000000 17.82747 
1 1 1  -32  -15   11 o   40.385   16.601   18.559   24.684   18.559   24.684   0.0000   0.0000   40.385   16.601  ?   ?  0.000000 16.60104 
1 1 1  -32  -15   12 o   55.523   15.716   46.641   20.902   35.377   27.896   61.063   31.564   47.429   18.233   59.024   19.794 -11.59501 26.91185 
1 1 1  -32  -15   13 o   34.729   14.743   11.140   20.425   31.847   29.354  -8.2955   28.438   44.960   18.246   32.390   15.187 12.57014 23.73998 
1 1 1  -32  -15   14 o   61.418   15.694   59.112   22.176   42.727   30.346   77.887   32.485   48.515   18.917   64.470   19.949 -15.95457 27.49195 
1 1 1  -32  -15   15 o   73.268   10.390   71.614   16.963   0.0000   0.0000   71.614   16.963  ?   ?    73.268   10.390 0.000000 10.39025 
1 1 1  -32  -15   16 o   56.940   11.735   46.029   14.808   0.0000   0.0000   46.029   14.808  ?   ?    56.940   11.735 0.000000 11.73455 
1 1 1  -32  -15   17 o   22.373   10.112  -1.4880   11.068   0.0000   0.0000  -1.4880   11.068  ?   ?    22.373   10.112 0.000000 10.11219 
1 1 1  -32  -15   18 o   25.243   10.262   6.4114   9.3020   0.0000   0.0000   6.4114   9.3020  ?   ?    25.243   10.262 0.000000 10.26154 
1 1 1  -32  -15   19 f   34.444   16.098   12.207   31.518   0.0000   0.0000   12.207   31.518  ?   ?    34.444   16.098 0.000000 16.09789 
1 1 1  -32  -14    1 o   82.984   13.056   84.359   24.018   69.613   36.838   95.261   31.676   72.456   20.979   86.756   16.530 -14.30022 26.70858 
1 1 1  -32  -14    2 o  101.488   10.557  123.317   24.203  117.140   33.227  130.298   35.325   96.586   15.533  101.918   15.616 -5.331581 22.02614 
1 1 1  -32  -14    3 o   72.882   17.430   69.671   28.729   69.671   28.729   0.0000   0.0000   72.882   17.430  ?   ?  0.000000 17.43030 
1 1 1  -32  -14    4 o   50.999   18.552   31.014   28.071   0.0000   0.0000   31.014   28.071  ?   ?    50.999   18.552 0.000000 18.55205 
1 1 1  -32  -14    5 o  129.459   14.501  212.313   42.298   0.0000   0.0000  212.313   42.298  ?   ?   129.459   14.501 0.000000 14.50130 
1 1 1  -32  -14    6 o   64.770   17.225   57.331   26.018   0.0000   0.0000   57.331   26.018  ?   ?    64.770   17.225 0.000000 17.22547 
1 1 1  -32  -14    7 o   97.986   11.042  118.901   24.371  116.438   34.605  121.325   34.329   92.615   16.922   95.065   16.341 -2.449493 23.52443 
1 1 1  -32  -14    8 o  119.018   10.226  174.379   27.631  145.316   38.998  203.676   39.154  102.524   17.201  125.229   13.871 -22.70456 22.09721 
1 1 1  -32  -14    9 o   36.915   14.746   13.136   18.846  -7.3036   24.874   40.679   28.874   32.640   14.911   53.016   18.875 -20.37574 24.05373 
1 1 1  -32  -14   10 o   44.899   15.993   27.255   20.734   33.903   29.660   20.901   28.996   49.126   18.823   43.600   17.965 5.525764 26.02008 
1 1 1  -32  -14   11 o   61.498   18.716   59.899   28.743   59.899   28.743   0.0000   0.0000   61.498   18.716  ?   ?  0.000000 18.71618 
1 1 1  -32  -14   12 o   70.997   19.000   81.914   31.532   81.914   31.532   0.0000   0.0000   70.997   19.000  ?   ?  0.000000 18.99997 
1 1 1  -32  -14   13 o   46.125   16.316   32.631   21.545   44.157   31.008   21.874   29.958   50.649   19.285   41.860   17.816 8.789028 26.25486 
1 1 1  -32  -14   14 o   38.574   15.046   20.191   19.202   33.546   25.854   3.7576   28.678   45.544   17.542   35.341   16.093 10.20286 23.80549 
1 1 1  -32  -14   15 o   51.856   16.094   43.506   21.126   49.453   29.028   36.809   30.804   51.921   18.869   46.054   18.691 5.866673 26.55917 
1 1 1  -32  -14   16 o   61.697   10.496   51.408   14.314   0.0000   0.0000   51.408   14.314  ?   ?    61.697   10.496 0.000000 10.49618 
1 1 1  -32  -14   17 o   74.699   10.281   75.848   17.139   0.0000   0.0000   75.848   17.139  ?   ?    74.699   10.281 0.000000 10.28109 
1 1 1  -32  -14   18 o   38.058   12.681   22.319   12.958   0.0000   0.0000   22.319   12.958  ?   ?    38.058   12.681 0.000000 12.68064 
1 1 1  -32  -14   19 o   40.052   17.812   31.769   32.856   0.0000   0.0000   31.769   32.856  ?   ?    40.052   17.812 0.000000 17.81213 
1 1 1  -32  -13    1 o  113.714   9.7739  152.925   25.232  156.523   41.580  150.828   31.745  111.905   16.720  111.807   12.605 0.9748840E-01 20.93920 
1 1 1  -32  -13    2 o  102.243   17.654  133.338   39.883  133.338   39.883   0.0000   0.0000  102.243   17.654  ?   ?  0.000000 17.65411 
1 1 1  -32  -13    3 o   78.512   11.532   75.064   20.138   65.546   26.309   88.531   31.295   71.289   16.435   82.821   17.052 -11.53181 23.68266 
1 1 1  -32  -13    4 o  166.152   9.2994  327.515   35.279  339.853   49.445  314.721   50.352  166.583   13.052  159.595   13.901 6.988617 19.06822 
1 1 1  -32  -13    5 o   76.871   16.370   77.596   27.963   0.0000   0.0000   77.596   27.963  ?   ?    76.871   16.370 0.000000 16.37033 
1 1 1  -32  -13    6 o   18.153   9.1825 -61.3824   18.745   0.0000   0.0000 -61.3824   18.745  ?   ?    18.153   9.1825 0.000000 9.182545 
1 1 1  -32  -13    7 o   48.284   16.761   29.884   22.668   0.0000   0.0000   29.884   22.668  ?   ?    48.284   16.761 0.000000 16.76076 
1 1 1  -32  -13    8 f   54.605   15.870   40.703   21.044   30.473   27.910   54.180   32.036   48.966   18.374   60.811   19.926 -11.84484 27.10398 
1 1 1  -32  -13    9 o   90.131   12.219  103.824   24.597   91.735   33.267  118.402   36.532   79.442   18.597   91.115   18.128 -11.67270 25.97081 
1 1 1  -32  -13   10 o   25.096   11.814 -14.3730   17.506 -25.6727   22.859   1.6540   27.224   26.652   12.810   36.497   16.223 -9.844774 20.67081 
1 1 1  -32  -13   11 o   75.522   12.837   75.778   21.431  100.531   27.607   38.247   33.995   85.576   14.596   50.800   19.959 34.77563 24.72639 
1 1 1  -32  -13   12 o  100.605   16.797  148.412   37.375  148.412   37.375   0.0000   0.0000  100.605   16.797  ?   ?  0.000000 16.79732 
1 1 1  -32  -13   13 o   39.693   17.192   15.011   28.830   15.011   28.830   0.0000   0.0000   39.693   17.192  ?   ?  0.000000 17.19228 
1 1 1  -32  -13   14 o   38.139   15.043   18.717   19.379   33.510   26.226   0.9276   28.760   46.011   17.682   34.967   15.996 11.04371 23.84377 
1 1 1  -32  -13   15 o   41.814   16.014   25.907   21.464   61.454   30.582  -8.6009   30.132   58.002   19.484   32.954   15.509 25.04770 24.90256 
1 1 1  -32  -13   16 o   88.138   9.4625  100.729   18.820   0.0000   0.0000  100.729   18.820  ?   ?    88.138   9.4625 0.000000 9.462485 
1 1 1  -32  -13   17 o   89.757   9.1017  104.961   18.469   0.0000   0.0000  104.961   18.469  ?   ?    89.757   9.1017 0.000000 9.101682 
1 1 1  -32  -13   18 o   82.224   9.4288   89.951   17.452   0.0000   0.0000   89.951   17.452  ?   ?    82.224   9.4288 0.000000 9.428750 
1 1 1  -32  -13   19 o   34.277   11.864   17.119   11.354   0.0000   0.0000   17.119   11.354  ?   ?    34.277   11.864 0.000000 11.86397 
1 1 1  -32  -12    1 o  134.564   15.190  221.495   46.040  221.495   46.040   0.0000   0.0000  134.564   15.190  ?   ?  0.000000 15.19011 
1 1 1  -32  -12    2 o   44.316   15.213   22.502   18.655   70.240   32.627  -0.6854   22.739   73.336   19.189   35.168   15.250 38.16844 24.51100 
1 1 1  -32  -12    3 o   51.416   15.183   33.176   19.131  -1.4328   31.997   52.432   23.867   40.792   17.882   63.901   16.256 -23.10936 24.16653 
1 1 1  -32  -12    4 o   34.581   15.417  -5.7081   24.769   0.0000   0.0000  -5.7081   24.769  ?   ?    34.581   15.417 0.000000 15.41679 
1 1 1  -32  -12    5 o  169.366   9.3173  341.133   36.036  358.682   50.421  322.810   51.522  170.840   12.971  161.062   14.096 9.778519 19.15599 
1 1 1  -32  -12    6 o   47.506   16.746   27.555   22.682   0.0000   0.0000   27.555   22.682  ?   ?    47.506   16.746 0.000000 16.74616 
1 1 1  -32  -12    7 o   32.562   14.657  -6.0938   22.982   0.0000   0.0000  -6.0938   22.982  ?   ?    32.562   14.657 0.000000 14.65738 
1 1 1  -32  -12    8 o   89.660   11.512  100.353   23.117  101.716   33.180   99.066   32.227   86.036   17.421   85.131   17.107 0.9054260 24.41593 
1 1 1  -32  -12    9 o   66.723   14.570   59.606   21.660   81.884   28.929   31.186   32.675   76.733   16.903   49.884   19.577 26.84956 25.86452 
1 1 1  -32  -12   10 o   35.482   14.097   11.933   17.132   6.6964   21.378   21.333   28.642   35.325   15.043   44.325   18.011 -8.999947 23.46653 
1 1 1  -32  -12   11 o   94.574   11.714  114.970   24.853  127.857   33.617   99.436   36.909   95.778   15.866   79.602   20.197 16.17529 25.68326 
1 1 1  -32  -12   12 o   25.182   11.897 -14.6982   18.047 -14.6982   18.047   0.0000   0.0000   25.182   11.897  ?   ?  0.000000 11.89710 
1 1 1  -32  -12   13 o   23.103   11.361 -34.4814   21.021 -34.4814   21.021   0.0000   0.0000   23.103   11.361  ?   ?  0.000000 11.36134 
1 1 1  -32  -12   14 o   26.974   12.941 -20.8386   23.085 -20.8386   23.085   0.0000   0.0000   26.974   12.941  ?   ?  0.000000 12.94060 
1 1 1  -32  -12   15 o   48.210   15.380   35.475   19.164   42.806   28.351   29.306   26.006   50.146   18.577   44.046   17.410 6.100227 25.45977 
1 1 1  -32  -12   16 o   22.195   10.754 -20.3982   16.917  -2.8745   22.787 -41.9119   25.249   30.672   14.108   24.303   12.043 6.369028 18.54912 
1 1 1  -32  -12   17 o   37.126   12.263   19.747   12.124   0.0000   0.0000   19.747   12.124  ?   ?    37.126   12.263 0.000000 12.26264 
1 1 1  -32  -12   18 o   43.824   11.808   27.970   12.127   0.0000   0.0000   27.970   12.127  ?   ?    43.824   11.808 0.000000 11.80755 
1 1 1  -32  -12   19 f   74.077   9.7896   73.718   16.218   0.0000   0.0000   73.718   16.218  ?   ?    74.077   9.7896 0.000000 9.789638 
1 1 1  -32  -11    1 o   75.659   12.698   69.680   21.244   89.822   35.890   58.817   26.357   83.598   19.141   68.132   16.946 15.46611 25.56407 
1 1 1  -32  -11    2 o  119.213   9.6437  167.805   26.130  186.851   42.347  156.094   33.206  123.235   15.320  113.616   12.982 9.619240 20.08020 
1 1 1  -32  -11    3 o  169.082   12.291  343.618   47.316   0.0000   0.0000  343.618   47.316  ?   ?   169.082   12.291 0.000000 12.29091 
1 1 1  -32  -11    4 o  162.292   9.3078  311.452   34.484  378.169   52.879  262.082   45.488  176.247   13.183  146.209   13.732 30.03821 19.03582 
1 1 1  -32  -11    5 f   87.623   10.915   93.172   21.450   84.277   30.761  101.592   29.927   80.135   17.256   89.418   15.139 -9.283012 22.95547 
1 1 1  -32  -11    6 o   45.737   17.714   21.514   26.471   0.0000   0.0000   21.514   26.471  ?   ?    45.737   17.714 0.000000 17.71414 
1 1 1  -32  -11    7 o   36.448   15.649   3.7946   23.480   0.0000   0.0000   3.7946   23.480  ?   ?    36.448   15.649 0.000000 15.64858 
1 1 1  -32  -11    8 o   93.441   18.255  120.419   37.700   0.0000   0.0000  120.419   37.700  ?   ?    93.441   18.255 0.000000 18.25463 
1 1 1  -32  -11    9 o   42.867   14.979   22.960   18.120   13.098   22.819   39.794   29.812   39.292   16.035   53.688   19.172 -14.39631 24.99326 
1 1 1  -32  -11   10 o   42.852   14.581   23.678   17.128   48.581   21.037 -25.2946   29.502   59.440   15.337   31.451   14.961 27.98968 21.42539 
1 1 1  -32  -11   11 f   71.696   13.328   68.255   21.100   81.519   27.078   47.749   33.667   76.318   15.990   55.789   20.314 20.52856 25.85184 
1 1 1  -32  -11   12 o   25.464   11.681  -6.9470   15.476  -7.8048   18.834  -5.1634   27.158   27.921   12.837   34.021   15.556 -6.099710 20.16859 
1 1 1  -32  -11   14 o   82.257   18.721  108.008   34.505  108.008   34.505   0.0000   0.0000   82.257   18.721  ?   ?  0.000000 18.72063 
1 1 1  -32  -11   15 o   86.079   13.403  102.932   25.587  108.971   34.611   95.653   37.997   81.776   18.849   72.170   21.420 9.606171 28.53225 
1 1 1  -32  -11   16 o   66.181   16.444   68.814   24.838   74.734   35.014   62.818   35.240   62.312   20.847   56.722   20.763 5.590820 29.42229 
1 1 1  -32  -11   17 o   88.554   20.843  146.501   41.604   0.0000   0.0000  146.501   41.604  ?   ?    88.554   20.843 0.000000 20.84277 
1 1 1  -32  -11   18 o   72.213   10.346   70.295   16.639   0.0000   0.0000   70.295   16.639  ?   ?    72.213   10.346 0.000000 10.34636 
1 1 1  -32  -11   19 o   49.061   12.156   35.155   13.601   0.0000   0.0000   35.155   13.601  ?   ?    49.061   12.156 0.000000 12.15568 
1 1 1  -32  -10    1 o  126.027   9.7138  186.856   27.848  180.144   43.533  191.505   36.230  121.099   16.078  126.481   12.665 -5.382248 20.46765 
1 1 1  -32  -10    2 o   95.673   13.072  111.046   27.922   0.0000   0.0000  111.046   27.922  ?   ?    95.673   13.072 0.000000 13.07232 
1 1 1  -32  -10    3 o   98.149   10.208  114.706   22.633  105.388   38.258  119.723   28.071   90.072   19.120   99.353   12.608 -9.280968 22.90321 
1 1 1  -32  -10    4 o   30.969   12.808   4.2547   14.810   23.245   30.889  -1.4139   16.876   49.078   19.100   30.050   13.083 19.02836 23.15127 
1 1 1  -32  -10    5 o   55.211   13.664   38.659   17.200   56.440   30.477   30.349   20.836   64.996   19.156   49.398   16.062 15.59797 24.99865 
1 1 1  -32  -10    6 o  110.957   10.305  148.304   25.912  159.855   35.122  134.506   38.386  113.129   13.830  101.529   17.099 11.59952 21.99207 
1 1 1  -32  -10    7 o  122.181   15.314  191.352   41.953   0.0000   0.0000  191.352   41.953  ?   ?   122.181   15.314 0.000000 15.31379 
1 1 1  -32  -10    8 o   32.660   15.112 -14.7153   26.712   0.0000   0.0000 -14.7153   26.712  ?   ?    32.660   15.112 0.000000 15.11201 
1 1 1  -32  -10    9 o   50.739   17.895   34.125   25.904   0.0000   0.0000   34.125   25.904  ?   ?    50.739   17.895 0.000000 17.89540 
1 1 1  -32  -10   10 f   65.231   13.902   56.375   20.153   71.251   25.860   33.362   32.163   72.020   16.071   50.656   19.551 21.36382 25.30864 
1 1 1  -32  -10   11 o   50.764   15.170   35.571   19.007   36.907   24.147   33.397   30.815   51.095   17.313   49.717   19.151 1.377609 25.81637 
1 1 1  -32  -10   12 f  120.432   10.428  182.001   28.507  174.059   38.164  192.024   42.877  112.640   15.165  116.702   16.485 -4.061874 22.39932 
1 1 1  -32  -10   13 o   48.558   14.586   33.384   17.537   41.810   23.553   22.901   26.271   52.688   17.073   42.999   17.330 9.689445 24.32682 
1 1 1  -32  -10   14 o   81.611   20.179  110.156   37.538  110.156   37.538   0.0000   0.0000   81.611   20.179  ?   ?  0.000000 20.17911 
1 1 1  -32  -10   15 o   44.007   17.756   27.070   27.613   27.070   27.613   0.0000   0.0000   44.007   17.756  ?   ?  0.000000 17.75560 
1 1 1  -32  -10   16 o   49.251   16.250   38.045   21.293   60.443   28.470   9.6098   32.078   59.322   18.724   38.441   17.309 20.88138 25.49841 
1 1 1  -32  -10   17 o   72.068   14.280   76.719   22.758   76.122   32.920   77.266   31.497   63.118   20.159   64.785   19.566 -1.666855 28.09339 
1 1 1  -32  -10   18 o   41.695   11.901   24.939   11.935   0.0000   0.0000   24.939   11.935  ?   ?    41.695   11.901 0.000000 11.90050 
1 1 1  -32  -10   19 o   38.916   17.450   18.984   32.230   0.0000   0.0000   18.984   32.230  ?   ?    38.916   17.450 0.000000 17.45048 
1 1 1  -32   -9    1 o  215.613   12.880  553.246   63.372   0.0000   0.0000  553.246   63.372  ?   ?   215.613   12.880 0.000000 12.87967 
1 1 1  -32   -9    2 o   46.555   13.705   26.464   15.608   10.522   31.709   31.561   17.930   45.121   18.708   50.579   14.633 -5.457775 23.75098 
1 1 1  -32   -9    3 o   74.524   11.938   67.510   19.706   91.370   34.869   56.313   23.886   84.126   18.577   66.668   15.861 17.45767 24.42697 
1 1 1  -32   -9    4 o   73.164   11.777   65.310   19.083   66.727   33.962   64.657   23.069   70.915   20.020   71.752   14.524 -0.8366623 24.73298 
1 1 1  -32   -9    5 o   33.255   13.963   3.9317   17.995   22.965   29.627  -7.1942   22.652   48.198   18.720   32.548   14.610 15.65014 23.74637 
1 1 1  -32   -9    6 o   48.552   15.546   29.585   19.568   49.296   26.130   4.4167   29.527   60.992   17.671   40.694   17.511 20.29785 24.87766 
1 1 1  -32   -9    7 o  107.813   15.883  149.973   38.081   0.0000   0.0000  149.973   38.081  ?   ?   107.813   15.883 0.000000 15.88295 
1 1 1  -32   -9    8 o   64.599   19.445   58.677   31.144   0.0000   0.0000   58.677   31.144  ?   ?    64.599   19.445 0.000000 19.44460 
1 1 1  -32   -9    9 o   80.336   16.421   87.057   29.220   0.0000   0.0000   87.057   29.220  ?   ?    80.336   16.421 0.000000 16.42091 
1 1 1  -32   -9   10 o   61.188   14.312   49.898   19.715   43.613   25.077   60.069   31.903   55.782   17.568   63.782   19.775 -8.000404 26.45157 
1 1 1  -32   -9   11 o  116.232   10.596  168.022   27.924  129.830   37.319  216.606   42.092   95.828   17.638  127.781   14.633 -31.95249 22.91737 
1 1 1  -32   -9   12 o   96.847   11.361  119.434   24.744  135.682   32.395   96.678   38.337  100.330   14.505   77.754   21.013 22.57641 25.53290 
1 1 1  -32   -9   13 o  109.347   10.804  152.032   26.729  166.191   35.558  133.637   40.530  110.390   14.393   92.703   19.681 17.68752 24.38234 
1 1 1  -32   -9   14 o   73.139   17.552   81.365   29.053   81.365   29.053   0.0000   0.0000   73.139   17.552  ?   ?  0.000000 17.55168 
1 1 1  -32   -9   15 o   40.192   17.363   14.989   29.256   14.989   29.256   0.0000   0.0000   40.192   17.363  ?   ?  0.000000 17.36347 
1 1 1  -32   -9   16 o   58.813   15.881   52.719   21.910   45.215   33.336   58.425   29.070   50.980   19.842   58.439   18.970 -7.459053 27.45061 
1 1 1  -32   -9   17 o   51.270   16.375   42.517   21.720   42.585   29.122   42.432   32.606   49.107   18.691   48.515   19.391 0.5921326 26.93254 
1 1 1  -32   -9   18 o   46.538   16.360   35.909   21.636   42.934   28.573   26.465   33.127   48.407   18.493   42.023   18.313 6.383133 26.02568 
1 1 1  -32   -9   19 o   41.524   12.977   25.450   13.708   0.0000   0.0000   25.450   13.708  ?   ?    41.524   12.977 0.000000 12.97656 
1 1 1  -32   -8    1 f  136.443   8.5454  217.367   26.595  208.831   39.432  224.489   36.021  132.069   13.201  137.658   11.520 -5.588562 17.52054 
1 1 1  -32   -8    2 o  124.239   9.3450  181.389   26.421  162.044   36.716  202.162   38.049  115.558   14.155  129.779   12.962 -14.22158 19.19334 
1 1 1  -32   -8    3 o  111.648   10.342  147.943   26.170  184.954   40.751  121.965   34.141  122.909   14.758   99.165   15.527 23.74405 21.42156 
1 1 1  -32   -8    4 o  118.666   10.199  167.407   27.476  184.042   41.867  154.821   36.415  121.853   15.326  112.073   14.514 9.780594 21.10808 
1 1 1  -32   -8    5 o   77.149   14.103   74.585   24.024   91.772   35.008   59.286   33.030   83.356   18.773   66.652   20.016 16.70372 27.44208 
1 1 1  -32   -8    6 o  119.821   10.759  172.915   29.239  196.796   42.544  151.538   40.252  125.070   15.147  108.554   16.710 16.51565 22.55317 
1 1 1  -32   -8    7 o   68.594   12.666   59.054   19.184   77.609   24.688   30.781   30.476   78.018   14.332   51.274   19.208 26.74364 23.96564 
1 1 1  -32   -8    8 o  116.576   15.452  175.426   40.278   0.0000   0.0000  175.426   40.278  ?   ?   116.576   15.452 0.000000 15.45185 
1 1 1  -32   -8    9 o   46.803   17.054   26.826   23.736   0.0000   0.0000   26.826   23.736  ?   ?    46.803   17.054 0.000000 17.05447 
1 1 1  -32   -8   10 o  129.626   15.052  220.210   43.897   0.0000   0.0000  220.210   43.897  ?   ?   129.626   15.052 0.000000 15.05161 
1 1 1  -32   -8   11 o  137.907   9.8221  233.069   30.849  251.499   42.623  212.794   44.706  139.400   13.507  125.511   15.893 13.88937 20.85732 
1 1 1  -32   -8   12 f  161.176   9.7492  319.939   35.854  349.857   49.813  287.779   51.646  163.682   13.392  145.051   15.786 18.63104 20.70147 
1 1 1  -32   -8   13 o   66.837   14.076   61.128   20.885   53.874   26.978   71.978   32.993   59.448   18.140   67.034   19.976 -7.586437 26.98324 
1 1 1  -32   -8   14 o   45.239   14.977   28.721   18.082   41.350   22.783   7.2228   29.725   52.628   16.766   38.510   17.044 14.11735 23.90837 
1 1 1  -32   -8   15 o   37.786   16.230   11.295   25.281   11.295   25.281   0.0000   0.0000   37.786   16.230  ?   ?  0.000000 16.23050 
1 1 1  -32   -8   16 o   69.009   19.749   81.135   32.826   81.135   32.826   0.0000   0.0000   69.009   19.749  ?   ?  0.000000 19.74890 
1 1 1  -32   -8   17 o   58.197   16.268   53.442   22.542   73.518   30.587   29.577   33.349   64.723   19.220   44.329   18.829 20.39374 26.90653 
1 1 1  -32   -8   18 o   48.304   18.730   42.007   29.621   42.007   29.621   0.0000   0.0000   48.304   18.730  ?   ?  0.000000 18.73022 
1 1 1  -32   -8   19 o   33.357   14.367   9.6203   19.914   10.595   26.655   8.3892   29.958   36.061   16.040   36.419   16.530 -0.3571243 23.03336 
1 1 1  -32   -7    1 o   45.886   12.031   25.722   12.808   36.602   22.747   20.671   15.498   54.698   16.651   42.313   13.859 12.38504 21.66354 
1 1 1  -32   -7    2 o   54.062   14.066   36.238   17.596   35.080   23.841   37.623   26.079   53.753   17.154   55.628   17.960 -1.874989 24.83625 
1 1 1  -32   -7    3 o   85.874   10.246   87.861   19.773  125.074   28.799   54.680   27.195  101.776   12.613   65.403   17.707 36.37299 21.74028 
1 1 1  -32   -7    4 o   54.234   14.508   36.976   18.390   53.890   32.514   29.020   22.300   64.449   19.960   49.350   16.638 15.09908 25.98504 
1 1 1  -32   -7    5 o   74.136   13.884   68.723   22.730   90.601   34.816   52.472   30.007   82.937   18.753   63.231   19.098 19.70605 26.76609 
1 1 1  -32   -7    6 o   24.359   11.399 -14.1369   15.884   1.5133   20.885 -35.6141   24.466   34.296   14.742   26.860   12.995 7.435564 19.65161 
1 1 1  -32   -7    7 o   27.285   12.105  -3.5557   15.083  -0.7748   22.141  -5.9636   20.602   34.143   14.923   31.145   13.960 2.997437 20.43490 
1 1 1  -32   -7    8 o   30.996   13.140   2.8518   16.185   15.918   21.044 -16.0686   25.324   40.548   15.769   31.559   14.641 8.989590 21.51842 
1 1 1  -32   -7    9 o   74.550   17.053   75.439   28.511   0.0000   0.0000   75.439   28.511  ?   ?    74.550   17.053 0.000000 17.05349 
1 1 1  -32   -7   10 o   41.164   17.113   12.915   26.635   0.0000   0.0000   12.915   26.635  ?   ?    41.164   17.113 0.000000 17.11302 
1 1 1  -32   -7   11 o   33.031   13.494   7.9965   16.181  -8.6243   20.474   35.647   26.408   29.458   13.484   51.027   18.062 -21.56810 22.54008 
1 1 1  -32   -7   12 o   63.668   14.160   54.729   20.134   38.099   26.694   76.677   30.665   51.718   18.172   72.054   18.478 -20.33589 25.91635 
1 1 1  -32   -7   13 o   92.104   11.581  108.834   23.913  111.853   32.213  105.128   35.688   88.955   16.401   83.290   19.099 5.664780 25.17461 
1 1 1  -32   -7   14 o   39.360   14.078   19.909   16.083   15.709   22.449   24.338   23.053   38.990   15.907   43.274   16.591 -4.283360 22.98454 
1 1 1  -32   -7   15 o   85.202   12.221   95.842   23.188  100.337   30.859   90.014   35.141   82.547   16.877   74.064   20.161 8.482666 26.29261 
1 1 1  -32   -7   16 o   34.821   16.004  -2.9122   29.244  -2.9122   29.244   0.0000   0.0000   34.821   16.004  ?   ?  0.000000 16.00369 
1 1 1  -32   -7   17 o   58.696   20.934   65.860   35.533   65.860   35.533   0.0000   0.0000   58.696   20.934  ?   ?  0.000000 20.93381 
1 1 1  -32   -7   18 o   84.684   13.684  102.535   25.660   67.861   38.989  129.029   34.082   56.943   21.638   90.445   17.063 -33.50214 27.55657 
1 1 1  -32   -7   19 o   52.114   20.042   52.416   33.711   0.0000   0.0000   52.416   33.711  ?   ?    52.114   20.042 0.000000 20.04171 
1 1 1  -32   -6    1 o   50.701   11.840   31.426   13.510  -3.4471   22.432   51.277   16.924   34.245   14.993   65.092   11.775 -30.84728 19.06437 
1 1 1  -32   -6    2 o   83.814   9.7913   83.228   18.459   88.685   28.296   79.186   24.355   84.792   15.111   80.516   13.684 4.275803 20.38626 
1 1 1  -32   -6    3 o  107.681   9.0199  136.441   22.061  140.224   33.104  133.418   29.590  107.393   13.762  105.238   12.510 2.155655 18.59807 
1 1 1  -32   -6    4 o  130.391   8.9757  200.133   26.666  238.525   40.534  170.840   35.407  140.623   12.711  118.587   13.250 22.03670 18.36126 
1 1 1  -32   -6    5 o  122.692   9.0296  177.890   25.219  173.339   38.515  181.305   33.367  118.386   14.494  122.471   12.040 -4.084755 18.84225 
1 1 1  -32   -6    6 o   82.120   10.267   81.269   18.907   43.293   32.417  100.847   23.276   58.254   20.052   91.121   11.391 -32.86720 23.06162 
1 1 1  -32   -6    7 o  118.786   9.6413  168.722   26.029  151.128   37.720  184.715   35.963  108.902   15.550  122.308   13.027 -13.40597 20.28550 
1 1 1  -32   -6    8 o   39.297   14.621   16.405   17.599  -6.3601   23.348   46.360   26.783   32.957   14.809   58.702   18.105 -25.74577 23.39016 
1 1 1  -32   -6    9 o   31.152   14.376 -13.2705   23.938   0.0000   0.0000 -13.2705   23.938  ?   ?    31.152   14.376 0.000000 14.37595 
1 1 1  -32   -6   10 o   73.811   16.985   74.620   28.143   0.0000   0.0000   74.620   28.143  ?   ?    73.811   16.985 0.000000 16.98516 
1 1 1  -32   -6   11 o  104.739   15.020  145.232   35.034   0.0000   0.0000  145.232   35.034  ?   ?   104.739   15.020 0.000000 15.02013 
1 1 1  -32   -6   12 o   51.842   14.375   36.513   17.678   52.417   22.531   11.039   28.514   61.258   15.906   40.493   17.312 20.76467 23.50931 
1 1 1  -32   -6   13 o   79.905   11.639   81.997   20.694   74.863   29.256   89.140   29.274   71.170   17.940   79.180   16.656 -8.010323 24.48011 
1 1 1  -32   -6   14 o  104.195   11.286  138.747   26.528  140.656   36.948  136.717   38.111   99.106   16.866   96.513   17.884 2.592995 24.58246 
1 1 1  -32   -6   15 o   72.930   19.659   85.218   33.608   0.0000   0.0000   85.218   33.608  ?   ?    72.930   19.659 0.000000 19.65877 
1 1 1  -32   -6   16 o   20.341   10.070 -34.1941   17.499 -34.1941   17.499   0.0000   0.0000   20.341   10.070  ?   ?  0.000000 10.07024 
1 1 1  -32   -6   17 o   72.547   20.040   91.316   34.430   91.316   34.430   0.0000   0.0000   72.547   20.040  ?   ?  0.000000 20.03955 
1 1 1  -32   -6   18 o   43.832   17.927   28.928   28.598   28.928   28.598   0.0000   0.0000   43.832   17.927  ?   ?  0.000000 17.92656 
1 1 1  -32   -5    1 o  153.762   8.5162  275.548   29.902  340.839   44.454  221.600   40.409  169.963   11.477  136.269   13.096 33.69382 17.41354 
1 1 1  -32   -5    2 o  179.640   8.6358  376.608   35.459  365.663   51.670  386.351   48.752  175.065   12.967  180.553   11.844 -5.488754 17.56167 
1 1 1  -32   -5    3 o  141.796   8.7907  235.606   28.435  236.347   41.105  234.926   39.376  140.271   12.928  140.105   12.387 0.1652527 17.90473 
1 1 1  -32   -5    4 o  128.811   9.1928  195.527   26.967  231.665   40.237  166.055   36.336  138.556   12.813  116.630   13.861 21.92610 18.87579 
1 1 1  -32   -5    5 o  169.226   8.9649  337.341   34.655  334.101   50.692  340.184   47.483  165.654   13.465  167.886   12.426 -2.232315 18.32183 
1 1 1  -32   -5    6 o   78.370   11.010   74.583   19.235   73.853   29.320   75.136   25.487   75.148   17.368   76.949   14.987 -1.801178 22.94038 
1 1 1  -32   -5    7 o   58.219   12.198   42.446   15.757   39.582   26.364   44.038   19.654   55.311   18.073   58.471   14.685 -3.159752 23.28681 
1 1 1  -32   -5    8 o  115.640   9.4158  160.152   24.745  160.686   36.994  159.718   33.289  112.523   14.692  113.311   13.054 -0.7877197 19.65315 
1 1 1  -32   -5    9 o   35.798   13.729   12.381   15.789   0.0000   0.0000   12.381   15.789  ?   ?    35.798   13.729 0.000000 13.72909 
1 1 1  -32   -5   10 o   76.434   17.577   80.514   30.156   0.0000   0.0000   80.514   30.156  ?   ?    76.434   17.577 0.000000 17.57750 
1 1 1  -32   -5   11 o  143.574   14.609  268.944   47.413   0.0000   0.0000  268.944   47.413  ?   ?   143.574   14.609 0.000000 14.60853 
1 1 1  -32   -5   12 o  127.021   9.9795  198.533   28.826  191.454   39.329  206.751   42.374  120.286   14.558  124.336   15.181 -4.050026 21.03341 
1 1 1  -32   -5   13 o   31.297   13.415   3.6425   17.202   0.9165   23.229   6.9530   25.598   34.084   15.077   37.458   16.212 -3.373814 22.13919 
1 1 1  -32   -5   14 o   37.562   14.446   15.914   17.514  -9.4241   22.858   51.935   27.254   30.466   14.055   58.574   18.296 -28.10819 23.07150 
1 1 1  -32   -5   15 o   38.651   14.493   18.321   17.358   4.7962   22.582   37.849   27.136   34.604   15.099   50.370   18.252 -15.76607 23.68802 
1 1 1  -32   -5   16 o   40.647   16.839   18.695   25.664   18.695   25.664   0.0000   0.0000   40.647   16.839  ?   ?  0.000000 16.83932 
1 1 1  -32   -5   17 o   39.084   17.232   12.123   30.104   12.123   30.104   0.0000   0.0000   39.084   17.232  ?   ?  0.000000 17.23151 
1 1 1  -32   -4    1 o  115.613   8.8310  156.330   23.228  177.490   35.787  140.926   30.534  121.877   13.009  108.641   12.487 13.23576 18.03236 
1 1 1  -32   -4    2 o   97.848   9.3388  112.727   20.694  113.868   30.804  111.789   27.937   96.679   14.332   96.275   12.989 0.4041443 19.34260 
1 1 1  -32   -4    3 o  177.305   8.8755  368.016   35.961  368.639   52.802  367.478   49.110  175.247   13.241  175.518   12.283 -0.2711334 18.06103 
1 1 1  -32   -4    4 o  184.374   8.9623  399.102   37.767  401.283   55.226  397.186   51.763  182.317   13.305  181.924   12.487 0.3921814 18.24730 
1 1 1  -32   -4    5 o  154.985   8.9651  283.002   31.717  228.087   46.690  330.057   43.219  135.605   15.285  166.044   11.424 -30.43953 19.08239 
1 1 1  -32   -4    6 o   87.231   10.293   91.488   20.187   80.962   30.802   99.414   26.727   78.720   17.519   89.597   13.425 -10.87680 22.07195 
1 1 1  -32   -4    7 o   70.269   11.777   60.974   18.301   86.649   28.496   42.949   23.876   82.054   15.721   57.306   16.972 24.74798 23.13436 
1 1 1  -32   -4    8 o   28.409   11.589   4.5955   11.913  -7.9706   25.136   8.2356   13.528   33.789   15.258   31.970   12.582 1.819313 19.77653 
1 1 1  -32   -4    9 o   25.928   11.771  -6.9207   15.200   0.0000   0.0000  -6.9207   15.200  ?   ?    25.928   11.771 0.000000 11.77093 
1 1 1  -32   -4   10 o  134.390   13.097  227.615   39.838   0.0000   0.0000  227.615   39.838  ?   ?   134.390   13.097 0.000000 13.09687 
1 1 1  -32   -4   11 o   80.781   14.137   85.354   25.228   0.0000   0.0000   85.354   25.228  ?   ?    80.781   14.137 0.000000 14.13747 
1 1 1  -32   -4   12 o  118.933   13.718  184.048   36.718   0.0000   0.0000  184.048   36.718  ?   ?   118.933   13.718 0.000000 13.71812 
1 1 1  -32   -4   13 o   34.992   13.310   13.162   14.762   39.565   19.382 -23.3190   22.783   53.445   15.136   27.164   12.984 26.28122 19.94207 
1 1 1  -32   -4   14 o   37.479   13.854   16.639   15.752   12.314   21.805   21.360   22.781   37.676   15.557   42.277   16.417 -4.601299 22.61711 
1 1 1  -32   -4   15 o   34.023   15.141   0.9740   23.781   0.9740   23.781   0.0000   0.0000   34.023   15.141  ?   ?  0.000000 15.14098 
1 1 1  -32   -4   16 o   39.317   14.772   19.762   18.053   3.9658   23.480   42.600   28.233   34.409   15.192   51.911   18.643 -17.50211 24.04908 
1 1 1  -32   -4   18 o   66.163   20.000   76.413   32.898   76.413   32.898   0.0000   0.0000   66.163   20.000  ?   ?  0.000000 19.99978 
1 1 1  -32   -3    1 o   69.152   11.368   57.506   17.395   77.011   27.231   44.059   22.610   78.942   15.600   59.531   16.158 19.41134 22.46001 
1 1 1  -32   -3    2 o   92.102   9.9553  100.355   20.686  110.353   32.532   93.569   26.802   94.675   15.527   87.665   13.791 7.010345 20.76758 
1 1 1  -32   -3    3 o  173.766   8.8607  353.514   35.180  439.965   52.074  280.927   47.716  192.348   11.867  152.556   13.793 39.79282 18.19525 
1 1 1  -32   -3    4 o  103.960   9.4232  127.843   22.214  159.652   34.908  106.196   28.797  114.500   13.562   92.956   13.943 21.54385 19.45110 
1 1 1  -32   -3    5 o   70.376   11.185   60.198   17.442   96.753   28.670   38.719   21.977   88.059   14.722   55.250   16.263 32.80871 21.93615 
1 1 1  -32   -3    6 o   69.277   11.566   58.841   17.721   37.562   27.699   73.584   23.056   54.803   18.543   76.796   13.594 -21.99338 22.99178 
1 1 1  -32   -3    7 o  109.827   9.4677  143.933   23.605  108.927   35.459  171.790   31.632   91.127   17.611  118.831   11.766 -27.70389 21.17983 
1 1 1  -32   -3    8 o  121.627   9.2908  176.700   25.709  170.806   38.657  181.374   34.426  116.051   14.872  121.259   12.566 -5.207855 19.46990 
1 1 1  -32   -3    9 o  173.226   13.785  376.479   54.289  376.479   54.289   0.0000   0.0000  173.226   13.785  ?   ?  0.000000 13.78469 
1 1 1  -32   -3   10 o   74.711   15.221   73.685   25.182   0.0000   0.0000   73.685   25.182  ?   ?    74.711   15.221 0.000000 15.22064 
1 1 1  -32   -3   11 o   73.570   15.540   72.713   25.385   0.0000   0.0000   72.713   25.385  ?   ?    73.570   15.540 0.000000 15.53959 
1 1 1  -32   -3   12 f   37.607   14.765   14.135   18.592   0.0000   0.0000   14.135   18.592  ?   ?    37.607   14.765 0.000000 14.76495 
1 1 1  -32   -3   13 o   78.397   16.496   85.868   28.705   85.868   28.705   0.0000   0.0000   78.397   16.496  ?   ?  0.000000 16.49558 
1 1 1  -32   -3   15 o   42.476   13.596   24.221   14.967   3.9218   22.622   40.023   19.960   34.476   15.076   53.016   15.469 -18.53997 21.60065 
1 1 1  -32   -3   16 o   34.830   14.485   10.321   19.092   0.0000   0.0000   10.321   19.092  ?   ?    34.830   14.485 0.000000 14.48481 
1 1 1  -32   -3   17 o   52.247   14.822   39.752   18.570   54.418   25.205   22.340   27.464   58.884   17.438   42.341   17.469 16.54327 24.68269 
1 1 1  -32   -3   18 f   24.826   12.259 -42.2135   25.337 -42.2135   25.337   0.0000   0.0000   24.826   12.259  ?   ?  0.000000 12.25899 
1 1 1  -32   -2    1 o   22.893   10.530  -9.1506   12.694   11.051   21.982 -19.2589   15.549   40.004   15.944   22.795   10.849 17.20961 19.28461 
1 1 1  -32   -2    2 o  115.398   9.1321  156.280   23.962  180.004   36.492  138.298   31.770  122.419   13.212  107.142   13.215 15.27728 18.68657 
1 1 1  -32   -2    3 o  145.739   8.8579  248.961   29.454  278.448   43.996  225.010   39.652  152.429   12.706  136.890   12.783 15.53899 18.02372 
1 1 1  -32   -2    4 o  127.656   8.9195  191.713   25.938  220.997   39.646  169.798   34.297  135.260   12.944  118.478   12.832 16.78154 18.22642 
1 1 1  -32   -2    5 o   50.224   12.702   31.453   14.631   44.530   25.287   24.872   17.939   58.930   17.470   45.535   14.910 13.39449 22.96756 
1 1 1  -32   -2    6 o   28.878   12.709  -2.8254   16.305   0.0000   0.0000  -2.8254   16.305  ?   ?    28.878   12.709 0.000000 12.70871 
1 1 1  -32   -2    7 o  145.681   9.0228  251.625   29.985  272.372   44.439  234.284   40.628  148.882   13.155  138.134   12.982 10.74762 18.48258 
1 1 1  -32   -2    8 o  127.352   9.2165  193.447   26.725  219.921   39.903  171.912   35.989  133.163   13.247  117.355   13.631 15.80783 19.00734 
1 1 1  -32   -2    9 o   79.588   10.978   77.861   19.496   97.137   30.050   63.850   25.619   86.230   15.783   69.224   16.398 17.00600 22.75965 
1 1 1  -32   -2   10 o   69.241   11.931   60.353   18.254  100.667   28.642   32.780   23.688   88.033   14.711   50.161   17.145 37.87256 22.59144 
1 1 1  -32   -2   11 o   52.751   16.128   37.698   21.311   0.0000   0.0000   37.698   21.311  ?   ?    52.751   16.128 0.000000 16.12819 
1 1 1  -32   -2   12 o  103.207   13.860  138.601   31.963   0.0000   0.0000  138.601   31.963  ?   ?   103.207   13.860 0.000000 13.85957 
1 1 1  -32   -2   14 o   19.311   9.2005 -12.8438   11.244 -10.5275   16.378 -14.9092   15.465   25.291   11.748   23.125   10.951 2.166315 16.06041 
1 1 1  -32   -2   15 o   25.279   11.605  -7.2316   15.314   0.0000   0.0000  -7.2316   15.314  ?   ?    25.279   11.605 0.000000 11.60461 
1 1 1  -32   -2   16 o   19.611   9.2590 -10.2647   10.898   12.201   20.126 -19.5839   12.963   36.260   14.957   19.154   9.3112 17.10640 17.61811 
1 1 1  -32   -2   17 o   46.125   14.055   30.069   16.203   50.776   24.704   14.438   21.464   57.208   17.339   37.531   15.460 19.67707 23.23044 
1 1 1  -32   -2   18 o   72.142   12.811   70.575   20.411   58.579   32.326   78.528   26.322   58.476   20.027   72.914   16.171 -14.43771 25.74108 
1 1 1  -32   -1    1 o   59.530   11.293   42.905   14.847   63.024   27.084   34.262   17.752   70.883   16.906   52.745   14.318 18.13793 22.15406 
1 1 1  -32   -1    2 o   68.903   11.083   57.160   16.913   40.812   27.624   66.962   21.390   57.698   18.471   74.085   13.072 -16.38697 22.62875 
1 1 1  -32   -1    3 o  175.578   8.8437  361.026   35.481  351.551   52.257  369.129   48.329  170.902   13.447  175.960   12.054 -5.058426 18.05838 
1 1 1  -32   -1    4 o  114.774   9.2607  155.468   24.160  157.915   36.584  153.576   32.173  113.454   14.389  112.684   12.674 0.7700729 19.17512 
1 1 1  -32   -1    5 o   90.987   9.9724   98.819   20.460   89.244   31.292  105.970   27.042   83.446   16.937   93.011   13.040 -9.564980 21.37559 
1 1 1  -32   -1    6 o   66.289   11.911   54.180   17.436   84.997   27.136   32.511   22.754   82.001   14.987   51.160   16.795 30.84150 22.50958 
1 1 1  -32   -1    7 o   81.445   10.596   80.407   19.316   69.610   29.843   88.190   25.339   72.273   18.063   83.954   13.633 -11.68106 22.63087 
1 1 1  -32   -1    8 o   35.908   13.188   13.505   14.236   28.344   23.117   4.4410   18.068   48.267   16.915   33.307   13.988 14.95911 21.94967 
1 1 1  -32   -1    9 o   81.404   10.968   81.395   19.948   72.183   32.003   87.247   25.509   72.105   19.071   82.724   13.947 -10.61853 23.62653 
1 1 1  -32   -1   10 o   47.391   13.424   29.036   15.244   15.289   24.148   38.144   19.656   41.350   16.632   53.618   15.262 -12.26785 22.57334 
1 1 1  -32   -1   11 o  110.149   13.431  155.100   33.215   0.0000   0.0000  155.100   33.215  ?   ?   110.149   13.431 0.000000 13.43132 
1 1 1  -32   -1   13 o   86.570   14.680   99.775   28.094   0.0000   0.0000   99.775   28.094  ?   ?    86.570   14.680 0.000000 14.68013 
1 1 1  -32   -1   14 o   37.185   13.435   16.493   14.688   29.811   23.401   7.8355   18.867   47.098   16.965   34.338   14.349 12.76024 22.21975 
1 1 1  -32   -1   15 o   41.160   13.661   22.404   15.042   47.689   23.030   3.5880   19.866   57.177   16.597   32.793   14.237 24.38395 21.86660 
1 1 1  -32   -1   16 o   51.113   13.989   36.457   16.866   59.429   24.489   15.727   23.263   63.362   16.646   39.162   16.109 24.19955 23.16487 
1 1 1  -32   -1   17 o   36.245   13.478   16.003   14.950  -9.4168   24.782   30.545   18.744   31.217   14.483   46.244   15.246 -15.02733 21.02867 
1 1 1  -32    0    1 o   75.842   10.263   68.439   17.386   78.610   28.737   62.567   21.835   79.460   16.323   71.442   13.832 8.017952 21.39529 
1 1 1  -32    0    2 o   88.236   9.6675   92.114   19.235  106.291   31.131   83.360   24.463   92.937   15.132   82.726   13.354 10.21120 20.18222 
1 1 1  -32    0    3 o   69.880   10.815   58.826   16.766   71.436   27.990   51.769   20.938   75.075   16.695   64.361   14.536 10.71381 22.13616 
1 1 1  -32    0    4 o   93.088   10.004  103.122   21.013  102.053   31.583  103.972   28.147   90.225   15.847   92.024   13.764 -1.798470 20.99039 
1 1 1  -32    0    5 o   26.697   11.556  -0.8157   13.009   15.166   21.722  -9.7538   16.245   41.279   16.030   26.253   12.014 15.02654 20.03300 
1 1 1  -32    0    6 o  132.772   9.0366  208.567   27.341  168.831   40.588  241.575   36.993  115.815   15.691  141.613   11.494 -25.79750 19.45016 
1 1 1  -32    0    7 o   93.700   9.8987  105.392   20.942  114.490   32.102   98.651   27.630   94.949   15.266   88.660   14.063 6.288963 20.75606 
1 1 1  -32    0    8 f  165.869   9.0939  327.136   34.447  359.212   52.257  302.488   45.808  170.238   13.501  156.694   12.866 13.54478 18.64917 
1 1 1  -32    0    9 o  121.536   9.5785  177.542   26.471  206.168   40.992  157.066   34.670  127.597   14.257  111.518   13.860 16.07898 19.88373 
1 1 1  -32    0   10 o   39.188   13.389   18.447   14.445   37.570   23.607   7.0015   18.263   53.026   17.085   34.309   14.209 18.71712 22.22122 
1 1 1  -32    0   11 o   45.673   17.279   24.598   24.798   24.598   24.798   0.0000   0.0000   45.673   17.279  ?   ?  0.000000 17.27942 
1 1 1  -32    0   12 o   88.284   14.520  102.520   28.366   0.0000   0.0000  102.520   28.366  ?   ?    88.284   14.520 0.000000 14.52012 
1 1 1  -32    0   13 o   82.144   14.944   90.227   27.105   0.0000   0.0000   90.227   27.105  ?   ?    82.144   14.944 0.000000 14.94416 
1 1 1  -32    0   14 o   36.037   14.415   12.150   18.033   0.0000   0.0000   12.150   18.033  ?   ?    36.037   14.415 0.000000 14.41469 
1 1 1  -32    0   15 o   49.618   13.268   33.380   15.384   24.999   22.953   40.216   20.730   43.954   16.625   53.071   15.839 -9.117615 22.96218 
1 1 1  -32    0   16 o   61.108   13.357   50.825   18.189   59.904   29.300   45.133   23.200   61.617   18.924   55.087   16.825 6.530247 25.32212 
1 1 1  -32    0   17 f   22.997   10.521  -5.7265   12.442 -21.3080   22.718   0.9500   14.871   27.133   12.968   28.008   12.236 -0.8752995 17.82997 
1 1 1  -32    1    1 o   39.104   12.316   17.938   12.323  -4.8913   23.201   26.911   14.545   34.288   15.122   46.925   13.049 -12.63639 19.97365 
1 1 1  -32    1    2 o  176.574   8.6674  364.360   34.977  407.918   52.186  328.833   47.131  185.055   12.372  166.020   12.475 19.03552 17.56971 
1 1 1  -32    1    3 o   49.622   12.577   30.452   14.323   47.224   25.117   22.370   17.436   60.989   17.216   43.918   14.711 17.07018 22.64525 
1 1 1  -32    1    4 o   36.505   12.019   15.379   11.650  -0.0000   22.000   21.372   13.734   34.848   15.056   42.068   12.963 -7.219837 19.86747 
1 1 1  -32    1    5 o  156.755   8.9445  289.569   32.009  266.224   46.713  310.232   43.948  147.410   13.991  160.529   12.030 -13.11887 18.45156 
1 1 1  -32    1    6 o   38.607   13.815   16.215   15.488   2.3423   26.269   23.606   19.175   38.319   16.503   44.823   15.422 -6.503410 22.58748 
1 1 1  -32    1    7 o   96.398   9.7115  111.313   21.169  116.697   34.362  108.020   26.874   95.232   16.327   93.466   12.885 1.766434 20.79907 
1 1 1  -32    1    8 o  157.880   9.1767  296.763   33.070  267.993   49.582  319.820   44.386  145.515   15.082  161.776   12.055 -16.26025 19.30743 
1 1 1  -32    1    9 o   40.278   13.858   19.284   15.482   42.854   26.911   7.6232   18.929   56.497   18.245   35.215   14.513 21.28191 23.31294 
1 1 1  -32    1   10 f   32.702   12.860   9.1250   14.123   10.344   25.455   8.5828   16.975   39.899   16.669   34.260   13.886 5.638962 21.69533 
1 1 1  -32    1   12 o   60.581   15.750   50.024   22.074   0.0000   0.0000   50.024   22.074  ?   ?    60.581   15.750 0.000000 15.74998 
1 1 1  -32    1   13 o   60.453   16.004   50.554   22.524   0.0000   0.0000   50.554   22.524  ?   ?    60.453   16.004 0.000000 16.00396 
1 1 1  -32    1   15 o   44.249   13.749   26.414   15.413   23.146   24.558   28.538   19.798   43.454   16.996   45.666   15.672 -2.212818 23.11889 
1 1 1  -32    1   16 o   32.259   12.537   10.568   13.295  -6.2471   23.615   18.372   16.087   31.696   14.498   38.425   14.034 -6.729237 20.17778 
1 1 1  -32    1   17 o   30.509   12.395   7.5292   13.563  -1.0750   24.429   11.363   16.307   33.666   15.137   34.247   13.704 -0.5806236 20.41880 
1 1 1  -32    2    1 f  126.037   8.6847  185.830   24.940  232.409   38.777  152.969   32.570  139.708   12.231  112.927   12.807 26.78114 17.70885 
1 1 1  -32    2    2 o   41.683   12.788   20.807   13.384   31.466   24.174   16.095   16.072   51.590   17.322   39.211   14.068 12.37928 22.31513 
1 1 1  -32    2    3 o   61.806   11.066   46.401   15.104   38.694   25.634   50.500   18.693   55.872   17.783   63.896   13.199 -8.023586 22.14592 
1 1 1  -32    2    4 o   86.430   9.3694   88.722   18.268  108.573   30.078   77.120   22.994   93.655   14.476   79.193   13.125 14.46146 19.54009 
1 1 1  -32    2    5 o   47.210   13.523   27.754   15.385   11.450   23.701   39.628   20.226   40.557   16.419   55.816   15.337 -15.25810 22.46764 
1 1 1  -32    2    6 o   48.060   13.506   29.015   15.493   18.813   23.576   36.770   20.555   43.775   16.779   53.657   15.710 -9.882069 22.98569 
1 1 1  -32    2    7 o   36.724   13.420   14.181   14.712   33.028   22.800   0.7356   19.257   51.195   16.812   32.698   14.106 18.49698 21.94579 
1 1 1  -32    2    8 o   43.483   14.220   23.257   16.320   36.291   27.013   15.764   20.480   53.262   18.306   40.364   15.595 12.89828 24.04790 
1 1 1  -32    2    9 o   59.795   13.487   45.978   18.046   80.399   29.134   24.549   22.987   77.565   16.866   45.784   16.767 31.78082 23.78263 
1 1 1  -32    2   10 o  127.500   15.089  210.169   43.250  210.169   43.250   0.0000   0.0000  127.500   15.089  ?   ?  0.000000 15.08902 
1 1 1  -32    2   11 f   47.688   13.475   29.627   15.379   8.0295   24.647   43.396   19.680   38.359   16.236   57.037   14.893 -18.67809 22.03156 
1 1 1  -32    2   12 o   48.595   15.709   31.302   19.946   0.0000   0.0000   31.302   19.946  ?   ?    48.595   15.709 0.000000 15.70856 
1 1 1  -32    2   13 f   54.243   15.985   40.566   21.223   0.0000   0.0000   40.566   21.223  ?   ?    54.243   15.985 0.000000 15.98509 
1 1 1  -32    2   15 o   47.436   15.574   31.221   19.567   0.0000   0.0000   31.221   19.567  ?   ?    47.436   15.574 0.000000 15.57386 
1 1 1  -32    2   16 o   40.702   12.977   21.884   13.647   6.2986   21.128   33.040   17.875   34.612   14.852   48.713   14.746 -14.10083 20.92914 
1 1 1  -32    3    1 o   53.015   12.240   34.533   14.575   46.934   25.349   28.410   17.814   61.093   17.313   48.385   14.736 12.70848 22.73482 
1 1 1  -32    3    2 o   87.701   9.3898   90.981   18.585  122.549   30.663   72.649   23.366  100.378   13.681   76.868   13.765 23.50997 19.40741 
1 1 1  -32    3    3 o   45.053   12.780   24.949   13.806   48.496   24.812   14.389   16.616   61.678   17.002   38.282   14.214 23.39551 22.16119 
1 1 1  -32    3    4 o  140.048   8.7345  230.674   27.903  274.654   42.087  196.184   37.271  151.068   12.258  127.166   12.966 23.90147 17.84327 
1 1 1  -32    3    5 o   36.177   13.226   13.427   14.294   19.925   21.821   8.5420   18.918   43.749   16.280   36.219   14.667 7.529675 21.91255 
1 1 1  -32    3    6 o   45.788   13.482   26.145   15.102   29.137   23.238   23.957   19.869   49.186   16.976   45.209   15.692 3.977688 23.11728 
1 1 1  -32    3    7 o   29.829   11.832   6.5149   12.052  -5.6673   21.830   11.856   14.454   32.264   14.422   35.009   13.204 -2.744598 19.55394 
1 1 1  -32    3    8 o  103.408   10.124  129.051   23.692  155.745   36.539  109.688   31.120  110.765   14.757   92.438   15.214 18.32658 21.19502 
1 1 1  -32    3    9 o   80.921   17.146   87.826   30.817   87.826   30.817   0.0000   0.0000   80.921   17.146  ?   ?  0.000000 17.14569 
1 1 1  -32    3   10 o   32.684   12.774   9.3593   13.864   1.7512   22.201   14.224   17.751   34.692   15.056   37.805   14.542 -3.112335 20.93236 
1 1 1  -32    3   11 o   40.891   15.329   18.603   19.416   0.0000   0.0000   18.603   19.416  ?   ?    40.891   15.329 0.000000 15.32864 
1 1 1  -32    3   12 o   19.928   9.5042 -14.3344   12.063 -14.7702   20.014 -14.0857   15.118   27.459   12.832   23.253   10.956 4.206568 16.87288 
1 1 1  -32    3   13 o   35.079   14.193   10.196   17.697   0.0000   0.0000   10.196   17.697  ?   ?    35.079   14.193 0.000000 14.19264 
1 1 1  -32    3   14 o   39.149   14.419   18.312   17.038   0.0000   0.0000   18.312   17.038  ?   ?    39.149   14.419 0.000000 14.41895 
1 1 1  -32    3   15 o   38.897   15.068   17.020   19.156   0.0000   0.0000   17.020   19.156  ?   ?    38.897   15.068 0.000000 15.06815 
1 1 1  -32    3   16 o   54.199   13.359   39.680   16.490   47.617   27.074   34.999   20.792   56.336   18.308   49.799   16.033 6.537056 24.33589 
1 1 1  -32    4    1 o   40.591   11.775   19.914   11.596   16.493   23.384   21.029   13.353   43.266   16.678   41.885   12.759 1.381306 20.99873 
1 1 1  -32    4    2 o  132.149   8.6923  204.755   26.187  235.024   39.843  181.736   34.746  139.984   12.549  122.995   12.496 16.98934 17.70953 
1 1 1  -32    4    3 o   34.235   12.053   12.532   11.748   0.7389   25.283   15.779   13.267   37.473   16.165   37.521   12.831 -0.4824829E-01 20.63815 
1 1 1  -32    4    4 f   66.802   10.812   54.137   15.993   65.716   26.596   47.578   20.016   71.572   16.541   61.396   14.461 10.17561 21.97148 
1 1 1  -32    4    5 o  118.134   9.0663  165.165   24.365  184.001   36.429  149.919   32.775  122.674   13.159  110.604   13.186 12.07025 18.62879 
1 1 1  -32    4    6 o   67.851   11.485   56.567   17.228   56.191   26.391   56.845   22.742   65.370   17.332   66.532   15.239 -1.162125 23.07860 
1 1 1  -32    4    7 o  129.526   9.1643  199.651   27.036  192.939   39.743  205.432   36.887  124.204   14.214  129.331   12.601 -5.127541 18.99496 
1 1 1  -32    4    8 o   39.020   16.323   8.3779   24.456   8.3779   24.456   0.0000   0.0000   39.020   16.323  ?   ?  0.000000 16.32332 
1 1 1  -32    4    9 o  108.744   9.6799  142.598   23.879  148.667   35.646  137.656   32.162  107.649   14.839  104.276   13.792 3.373367 20.25871 
1 1 1  -32    4   10 o   41.836   15.433   19.893   19.530   0.0000   0.0000   19.893   19.530  ?   ?    41.836   15.433 0.000000 15.43257 
1 1 1  -32    4   11 o   30.144   12.421   5.1709   13.863 -29.0411   24.147   21.990   16.931   27.459   13.189   42.260   14.493 -14.80091 19.59636 
1 1 1  -32    4   12 f   52.079   14.325   36.054   17.634   67.218   29.298   18.350   22.082   68.786   18.272   41.556   16.156 27.22992 24.39042 
1 1 1  -32    4   13 o   37.754   15.246   12.824   20.379   0.0000   0.0000   12.824   20.379  ?   ?    37.754   15.246 0.000000 15.24600 
1 1 1  -32    4   14 o   49.631   16.999   34.205   23.289   0.0000   0.0000   34.205   23.289  ?   ?    49.631   16.999 0.000000 16.99914 
1 1 1  -32    4   15 o   18.115   9.0162 -34.2211   14.772   0.0000   0.0000 -34.2211   14.772  ?   ?    18.115   9.0162 0.000000 9.016227 
1 1 1  -32    5    1 o  217.022   8.9246  550.827   44.306  665.291   65.171  452.461   60.415  236.638   12.053  194.050   13.668 42.58876 18.22383 
1 1 1  -32    5    2 f   96.009   9.2520  108.918   20.111  150.009   32.218   82.684   25.743  111.406   12.850   81.809   14.244 29.59669 19.18351 
1 1 1  -32    5    3 o   41.694   11.472   21.321   11.308   15.676   22.784   23.167   13.025   42.233   16.413   43.446   12.442 -1.212494 20.59601 
1 1 1  -32    5    4 o  150.952   8.7562  268.197   30.171  313.919   46.407  234.723   39.708  161.123   12.666  139.258   12.573 21.86501 17.84688 
1 1 1  -32    5    5 o  150.718   8.6967  267.803   29.921  287.236   44.734  252.072   40.249  153.673   12.815  144.237   12.289 9.435303 17.75515 
1 1 1  -32    5    6 o   66.778   11.416   54.860   16.849   83.553   26.645   35.742   21.749   81.107   14.878   52.867   16.317 28.24000 22.08176 
1 1 1  -32    5    7 o   45.228   16.655   22.932   22.730   22.932   22.730   0.0000   0.0000   45.228   16.655  ?   ?  0.000000 16.65519 
1 1 1  -32    5    8 o   61.141   11.729   46.753   15.842   36.263   25.474   53.367   20.229   52.911   17.782   64.375   14.099 -11.46478 22.69340 
1 1 1  -32    5    9 o   63.974   12.105   51.547   17.102   58.217   26.528   46.803   22.372   65.436   17.389   59.235   16.070 6.201668 23.67795 
1 1 1  -32    5   10 o   32.807   12.866   9.2568   14.105 -19.6030   24.281   23.954   17.328   29.759   13.979   43.828   14.665 -14.06911 20.26031 
1 1 1  -32    5   11 o   86.943   10.773   93.220   21.012  120.951   31.904   71.977   27.924   96.318   14.932   72.515   17.081 23.80316 22.68764 
1 1 1  -32    5   12 o   79.241   11.615   79.037   20.474   99.922   30.163   61.194   27.880   86.222   15.844   65.646   17.993 20.57539 23.97482 
1 1 1  -32    5   13 o   41.567   14.552   21.672   17.108   23.255   27.171   20.632   22.021   45.077   17.803   42.302   16.216 2.775642 24.08101 
1 1 1  -32    5   14 o   28.513   13.003  -7.0584   18.807   0.0000   0.0000  -7.0584   18.807  ?   ?    28.513   13.003 0.000000 13.00253 
1 1 1  -32    5   15 o   49.743   17.046   34.415   23.418   0.0000   0.0000   34.415   23.418  ?   ?    49.743   17.046 0.000000 17.04592 
1 1 1  -32    6    1 o   44.358   12.925   24.003   13.943   38.642   23.622   16.175   17.274   55.710   16.969   39.824   14.543 15.88614 22.34859 
1 1 1  -32    6    2 o  123.986   8.7393  180.631   24.681  200.446   37.301  165.201   32.916  128.902   12.792  117.073   12.456 11.82909 17.85403 
1 1 1  -32    6    3 o   99.173   8.9846  116.262   20.205  135.819   32.132  103.473   25.985  105.307   13.630   92.157   12.632 13.15046 18.58301 
1 1 1  -32    6    4 o   49.854   13.083   31.109   15.137   35.301   26.347   29.044   18.495   53.567   18.085   48.441   15.063 5.126240 23.53597 
1 1 1  -32    6    5 o   40.215   12.844   19.446   13.363   32.964   22.448   12.028   16.630   51.350   16.670   36.557   14.072 14.79370 21.81521 
1 1 1  -32    6    6 o  106.920   14.321  143.152   34.220  143.152   34.220   0.0000   0.0000  106.920   14.321  ?   ?  0.000000 14.32095 
1 1 1  -32    6    7 o   67.144   11.785   55.986   17.479   77.491   29.166   43.933   21.834   76.493   17.066   57.892   15.946 18.60085 23.35646 
1 1 1  -32    6    8 o   57.771   12.036   42.037   15.423   22.932   24.799   54.087   19.695   45.650   17.278   65.000   13.652 -19.35015 22.02058 
1 1 1  -32    6    9 o   54.951   12.399   38.431   15.247   18.385   24.751   50.689   19.355   43.268   17.021   62.648   13.846 -19.37985 21.94143 
1 1 1  -32    6   10 o   51.761   12.793   34.444   15.091   33.277   24.629   35.145   19.096   50.703   17.477   51.688   15.145 -0.9843674 23.12585 
1 1 1  -32    6   11 o   54.539   12.914   38.515   15.895   66.643   25.789   21.284   20.184   70.121   16.346   42.675   15.698 27.44585 22.66326 
1 1 1  -32    6   12 o   49.347   13.876   32.247   16.350   47.629   25.148   20.985   21.518   58.196   17.463   42.594   16.101 15.60180 23.75247 
1 1 1  -32    6   13 o   80.546   11.517   82.062   20.661   65.568   30.778   95.593   27.876   66.541   19.148   84.523   14.933 -17.98235 24.28239 
1 1 1  -32    6   14 o   36.195   14.999   9.7230   20.370   0.0000   0.0000   9.7230   20.370  ?   ?    36.195   14.999 0.000000 14.99937 
1 1 1  -32    7    1 o   57.544   11.068   40.352   14.071   53.648   24.587   33.877   17.158   64.974   16.483   52.155   14.041 12.81946 21.65317 
1 1 1  -32    7    2 o   70.001   10.465   59.022   16.279   67.458   26.237   53.742   20.757   72.868   16.133   65.517   14.228 7.350838 21.51102 
1 1 1  -32    7    3 o   44.274   12.637   24.185   13.458   30.532   22.718   20.752   16.705   50.240   16.792   42.362   14.399 7.877834 22.12018 
1 1 1  -32    7    4 f   73.467   11.165   65.658   18.213   83.801   27.068   50.649   24.620   81.487   15.044   62.508   16.816 18.97849 22.56315 
1 1 1  -32    7    5 o   97.086   9.5502  112.554   20.980  123.370   31.218  103.644   28.333   99.479   14.082   91.085   14.018 8.393211 19.86985 
1 1 1  -32    7    6 o   30.350   11.137   9.2287   10.150  -4.0553   20.322   13.643   11.715   31.651   14.046   34.824   12.051 -3.173058 18.50755 
1 1 1  -32    7    7 f   48.581   12.640   29.936   14.210   23.244   23.420   33.835   17.877   45.510   16.879   51.257   14.543 -5.746677 22.28065 
1 1 1  -32    7    8 o   56.393   14.715   41.467   19.220   0.0000   0.0000   41.467   19.220  ?   ?    56.393   14.715 0.000000 14.71450 
1 1 1  -32    7    9 o   49.792   12.440   31.619   14.157 -10.5914   25.962   49.482   16.889   33.422   15.255   62.635   12.201 -29.21277 19.53401 
1 1 1  -32    7   10 f   78.223   10.477   75.153   18.315   62.852   29.024   83.292   23.610   67.195   18.335   80.942   13.177 -13.74724 22.57882 
1 1 1  -32    7   12 o   86.071   11.059   92.449   21.317   83.807   34.111   97.988   27.306   75.665   19.532   86.440   14.278 -10.77570 24.19450 
1 1 1  -32    7   13 o   23.636   10.524  -2.7863   11.505   9.9254   16.905 -13.7532   15.702   34.484   13.900   23.818   11.205 10.66610 17.85407 
1 1 1  -32    7   14 o   40.696   15.190   19.420   19.024   0.0000   0.0000   19.420   19.024  ?   ?    40.696   15.190 0.000000 15.18993 
1 1 1  -32    8    1 o   30.552   11.954   7.0943   12.151   2.2225   23.285   8.9176   14.245   36.683   15.662   33.345   12.972 3.338013 20.33706 
1 1 1  -32    8    2 o  120.957   8.6551  172.143   23.841  167.212   36.603  175.776   31.420  116.862   13.937  121.082   11.456 -4.219971 18.04107 
1 1 1  -32    8    3 o   82.173   10.289   81.069   18.959   69.445   28.245   90.601   25.578   73.250   17.128   85.648   13.471 -12.39760 21.79116 
1 1 1  -32    8    4 o  157.221   8.9696  292.022   32.194  347.162   48.195  247.591   43.263  169.149   12.518  142.112   13.439 27.03748 18.36579 
1 1 1  -32    8    5 o   17.543   8.5451 -19.1909   11.068 -29.5908   17.676 -12.4834   14.196   22.192   10.807   23.128   10.807 -0.9357109 15.28383 
1 1 1  -32    8    6 o   71.960   11.759   64.002   18.729   54.874   29.371   70.258   24.315   63.754   18.809   74.006   14.849 -10.25191 23.96395 
1 1 1  -32    8    7 o   78.501   14.843   79.227   25.733   0.0000   0.0000   79.227   25.733  ?   ?    78.501   14.843 0.000000 14.84316 
1 1 1  -32    8    8 o  111.473   9.5682  149.265   24.215  135.471   37.199  159.408   31.899  101.793   16.506  113.474   12.468 -11.68052 20.68526 
1 1 1  -32    8    9 f   69.792   11.033   60.266   17.066   48.976   27.500   67.337   21.763   59.837   18.326   72.581   13.579 -12.74471 22.80815 
1 1 1  -32    8   10 o   66.937   16.235   60.450   24.653   0.0000   0.0000   60.450   24.653  ?   ?    66.937   16.235 0.000000 16.23466 
1 1 1  -32    8   11 o   30.476   12.412   6.2279   13.638   7.5660   24.731   5.6432   16.349   38.113   16.203   32.142   13.388 5.971565 21.01874 
1 1 1  -32    8   12 o   72.210   15.422   70.374   24.753   0.0000   0.0000   70.374   24.753  ?   ?    72.210   15.422 0.000000 15.42219 
1 1 1  -32    8   13 o   46.140   13.498   28.001   15.181   35.160   23.630   22.971   19.809   50.772   17.127   43.134   15.600 7.637745 23.16622 
1 1 1  -32    9    1 o  154.915   8.5350  281.480   30.194  290.110   45.214  274.534   40.564  155.101   12.831  151.446   11.776 3.654861 17.41596 
1 1 1  -32    9    2 o  115.897   9.0048  158.604   23.737  144.347   35.400  170.252   31.996  107.973   14.682  118.841   11.905 -10.86791 18.90153 
1 1 1  -32    9    3 o  146.245   8.7539  252.172   29.214  264.444   43.186  241.817   39.667  147.421   12.909  141.264   12.374 6.157166 17.88147 
1 1 1  -32    9    4 f   72.978   16.589   69.211   27.122   69.211   27.122   0.0000   0.0000   72.978   16.589  ?   ?  0.000000 16.58907 
1 1 1  -32    9    5 o   41.453   13.357   20.856   14.429   8.0984   22.229   30.145   18.967   37.854   15.676   48.882   15.262 -11.02845 21.87866 
1 1 1  -32    9    6 o   97.215   14.103  118.974   30.513   0.0000   0.0000  118.974   30.513  ?   ?    97.215   14.103 0.000000 14.10280 
1 1 1  -32    9    7 o   74.155   10.971   67.487   18.089   76.401   27.190   60.408   24.229   76.393   16.037   67.828   15.866 8.565544 22.55950 
1 1 1  -32    9    8 o   95.808   9.9033  110.908   21.438  142.750   32.156   85.432   28.763  106.660   13.449   80.642   16.123 26.01798 20.99591 
1 1 1  -32    9    9 f  104.775   12.725  137.355   29.940   0.0000   0.0000  137.355   29.940  ?   ?   104.775   12.725 0.000000 12.72544 
1 1 1  -32    9   10 o   25.449   10.846   1.1796   11.129 -24.1408   23.483   8.5139   12.639   27.985   13.323   31.243   12.201 -3.257423 18.06517 
1 1 1  -32    9   11 o   86.506   10.659   92.563   20.691   68.876   31.966  109.643   27.144   68.864   19.416   92.571   13.161 -23.70770 23.45616 
1 1 1  -32    9   12 o   47.509   13.473   29.640   15.347   31.575   26.071   28.614   18.984   49.214   17.882   46.685   15.341 2.528595 23.56094 
1 1 1  -32   10    1 o  140.110   8.6942  230.832   27.788  223.921   41.051  236.677   37.752  135.698   13.370  140.395   11.840 -4.697342 17.85877 
1 1 1  -32   10    2 o   42.076   13.274   21.391   14.311   46.265   21.606   1.9465   19.103   60.137   15.556   33.305   14.202 26.83172 21.06397 
1 1 1  -32   10    3 o   60.659   18.123   48.106   27.130   48.106   27.130   0.0000   0.0000   60.659   18.123  ?   ?  0.000000 18.12321 
1 1 1  -32   10    4 o   71.766   10.939   62.855   17.429   82.948   26.527   47.593   23.118   80.812   14.867   60.430   16.311 20.38190 22.07000 
1 1 1  -32   10    5 o   73.788   14.729   69.629   24.041   0.0000   0.0000   69.629   24.041  ?   ?    73.788   14.729 0.000000 14.72861 
1 1 1  -32   10    6 o   55.674   12.669   39.222   15.805   58.585   23.987   24.366   21.010   66.891   15.881   45.444   16.108 21.44716 22.62047 
1 1 1  -32   10    7 o   69.011   11.434   58.935   17.456   86.716   26.767   38.378   23.025   82.259   14.736   54.135   16.802 28.12465 22.34852 
1 1 1  -32   10    8 o   33.654   12.448   11.667   12.721   6.1781   24.047   13.800   14.990   37.760   16.012   36.338   13.499 1.422470 20.94300 
1 1 1  -32   10    9 o   65.392   11.056   53.260   15.983   24.510   25.724   71.337   20.398   46.266   17.577   75.277   12.240 -29.01136 21.41920 
1 1 1  -32   10   10 o   53.342   12.484   36.658   14.994   15.012   25.453   48.163   18.556   41.611   16.952   60.750   13.657 -19.13895 21.76922 
1 1 1  -32   10   11 o   19.402   9.2329 -13.0380   11.257   15.526   24.895 -20.3799   12.621   41.424   16.806   18.885   9.1821 22.53922 19.15109 
1 1 1  -32   10   12 f   26.457   11.437   0.3024   12.710   18.987   25.892  -5.6296   14.589   43.293   17.287   25.631   11.595 17.66175 20.81569 
1 1 1  -32   11    1 o   73.344   10.624   64.993   17.343   71.900   26.301   59.678   23.069   75.154   15.769   68.592   15.082 6.561386 21.82081 
1 1 1  -32   11    2 o   86.916   15.214   95.357   29.211   95.357   29.211   0.0000   0.0000   86.916   15.214  ?   ?  0.000000 15.21426 
1 1 1  -32   11    3 o  117.007   8.9501  162.310   23.825  169.827   35.575  156.197   32.082  117.328   13.471  112.967   12.603 4.360619 18.44674 
1 1 1  -32   11    4 o  132.827   12.146  215.089   36.576   0.0000   0.0000  215.089   36.576  ?   ?   132.827   12.146 0.000000 12.14622 
1 1 1  -32   11    5 o   55.534   12.465   38.859   15.479   63.279   23.627   20.496   20.489   70.023   15.159   43.105   15.823 26.91778 21.91256 
1 1 1  -32   11    6 o  111.540   9.4092  148.791   23.835  168.032   36.806  134.895   31.280  115.685   14.174  103.978   13.437 11.70694 19.53094 
1 1 1  -32   11    7 o   66.675   10.978   54.870   16.196   83.271   26.315   37.551   20.549   80.418   14.820   53.568   15.714 26.85043 21.59984 
1 1 1  -32   11    8 o  113.857   9.0639  155.464   23.463  153.567   36.273  156.829   30.766  109.273   14.865  112.452   12.126 -3.178917 19.18364 
1 1 1  -32   11    9 o   54.488   12.312   38.002   15.015   21.097   22.458   51.668   20.192   43.434   16.441   62.750   14.349 -19.31564 21.82260 
1 1 1  -32   11   10 o   46.114   12.618   27.447   13.723   40.801   22.575   19.621   17.283   54.775   16.570   40.711   14.590 14.06392 22.07786 
1 1 1  -32   11   11 o   24.941   10.670   0.8475   10.844 -29.4526   25.218   7.7220   12.012   28.101   13.493   30.228   11.868 -2.127274 17.96921 
1 1 1  -32   12    1 o   36.643   15.028   7.7477   20.166   7.7477   20.166   0.0000   0.0000   36.643   15.028  ?   ?  0.000000 15.02753 
1 1 1  -32   12    2 o  141.205   8.6749  235.409   27.946  271.026   41.689  206.345   37.660  149.429   12.278  129.950   12.808 19.47836 17.74243 
1 1 1  -32   12    3 o  125.329   12.075  191.248   34.265   0.0000   0.0000  191.248   34.265  ?   ?   125.329   12.075 0.000000 12.07550 
1 1 1  -32   12    4 o   34.551   12.748   12.145   13.328 -14.0375   21.059   29.638   17.214   29.045   13.432   48.390   14.431 -19.34579 19.71470 
1 1 1  -32   12    5 o   80.517   10.246   78.520   18.484   70.067   28.334   84.781   24.388   72.681   17.263   82.246   13.395 -9.565079 21.85075 
1 1 1  -32   12    6 o   28.423   11.435   5.3049   11.417   1.7223   20.369   6.9459   13.786   33.755   14.535   31.371   12.584 2.383730 19.22561 
1 1 1  -32   12    7 o  104.015   9.1462  129.786   21.587  139.876   33.702  122.767   28.111  104.748   14.417   99.188   12.650 5.559761 19.18000 
1 1 1  -32   12    8 o   53.741   12.082   36.769   14.522   47.931   24.030   30.347   18.226   59.447   16.859   48.341   14.940 11.10532 22.52627 
1 1 1  -32   12    9 o   71.197   10.591   62.678   16.760   70.793   26.774   57.449   21.492   72.322   16.513   66.074   14.580 6.247917 22.02879 
1 1 1  -32   12   10 o   79.892   10.055   78.192   18.009   86.408   28.771   72.899   23.093   80.267   16.195   74.982   13.948 5.284889 21.37297 
1 1 1  -32   13    1 o   36.171   12.811   14.253   13.286   20.444   20.496   9.7671   17.448   43.367   15.841   35.798   14.225 7.569324 21.29040 
1 1 1  -32   13    2 o   46.400   15.185   26.385   18.607   0.0000   0.0000   26.385   18.607  ?   ?    46.400   15.185 0.000000 15.18453 
1 1 1  -32   13    3 o   27.111   11.493   1.4285   12.384   8.1874   19.252  -3.3430   16.176   36.044   14.721   28.456   12.585 7.588840 19.36700 
1 1 1  -32   13    4 o   58.508   12.076   42.795   15.660   60.213   24.356   30.520   20.447   67.992   15.910   49.265   15.903 18.72674 22.49500 
1 1 1  -32   13    5 o   30.149   11.849   7.1703   11.984   7.7055   20.280   6.8831   14.856   36.320   15.001   32.173   13.008 4.147167 19.85531 
1 1 1  -32   13    6 o   37.750   12.606   16.974   12.804   8.7520   23.927   20.274   15.156   38.779   16.178   40.943   13.716 -2.164150 21.21002 
1 1 1  -32   13    7 o   67.658   10.857   56.634   16.271   39.305   28.114   65.360   19.951   54.422   18.676   71.963   12.550 -17.54021 22.50105 
1 1 1  -32   13    8 o   64.573   10.775   51.771   15.388   7.3379   24.833   79.469   19.606   38.402   16.277   80.210   10.948 -41.80752 19.61666 
1 1 1  -32   13    9 o   61.406   11.797   47.644   16.003   64.184   24.913   36.025   20.881   69.146   16.029   52.037   15.975 17.10894 22.63056 
1 1 1  -32   14    1 o   55.657   15.408   39.798   20.328   0.0000   0.0000   39.798   20.328  ?   ?    55.657   15.408 0.000000 15.40769 
1 1 1  -32   14    2 o   33.569   12.579   10.891   13.073   31.667   20.244  -3.9679   17.121   50.115   15.785   29.073   12.898 21.04183 20.38426 
1 1 1  -32   14    3 o   44.231   13.137   24.404   14.289   8.2919   22.345   35.551   18.585   38.019   15.728   52.667   14.789 -14.64816 21.58906 
1 1 1  -32   14    4 o   89.050   9.9915   95.633   20.046   84.733   30.010  104.414   26.936   80.287   16.843   91.485   13.227 -11.19836 21.41616 
1 1 1  -32   14    5 o   57.039   18.266   43.429   27.012   43.429   27.012   0.0000   0.0000   57.039   18.266  ?   ?  0.000000 18.26554 
1 1 1  -32   14    6 o   31.264   12.402   7.6191   13.240   0.0006   23.303   11.251   16.089   34.950   15.292   35.335   13.775 -0.3856583 20.58167 
1 1 1  -32   14    7 o   29.935   11.699   7.5155   11.627   13.621   16.995   2.1439   15.941   37.134   14.243   30.355   12.960 6.778559 19.25682 
1 1 1  -32   14    8 o   24.312   10.535  -0.4156   10.837 -15.7951   16.355   11.622   14.470   24.078   11.361   34.508   13.165 -10.42974 17.38936 
1 1 1  -32   15    1 o   95.316   9.3136  108.342   20.091  103.385   30.675  112.066   26.588   90.209   15.385   95.561   12.431 -5.351891 19.77946 
1 1 1  -32   15    2 o   72.222   10.513   63.409   16.896   70.151   25.941   58.442   22.266   73.648   15.836   67.537   14.792 6.110619 21.66976 
1 1 1  -32   15    3 o   75.629   10.265   69.410   17.338   46.268   27.063   85.521   22.580   59.045   18.197   83.199   12.201 -24.15357 21.90908 
1 1 1  -32   15    4 o   68.994   16.998   63.561   26.707   63.561   26.707   0.0000   0.0000   68.994   16.998  ?   ?  0.000000 16.99791 
1 1 1  -32   15    5 f   84.734   10.187   87.310   19.391   83.734   31.573   89.475   24.572   78.567   17.927   84.263   13.150 -5.695641 22.23252 
1 1 1  -32   15    6 o   56.927   11.651   40.819   14.692   25.291   21.892   53.545   19.818   45.789   16.420   64.381   13.840 -18.59171 21.47422 
1 1 1  -32   15    7 o   19.053   8.9311  -9.1948   9.8222 -19.4133   14.272  -0.0001   13.538   21.007   10.103   27.256   11.793 -6.248587 15.52916 
1 1 1  -32   16    1 o   57.283   11.915   40.910   15.137   19.087   23.679   55.988   19.683   43.783   16.808   66.683   13.342 -22.89917 21.45959 
1 1 1  -32   16    2 f   64.299   12.337   51.675   17.524   34.451   25.104   68.046   24.473   52.221   17.653   72.673   15.180 -20.45231 23.28231 
1 1 1  -32   16    3 o   29.766   13.254  -4.2740   18.249  -4.2740   18.249   0.0000   0.0000   29.766   13.254  ?   ?  0.000000 13.25399 
1 1 1  -32   16    4 o   34.049   13.330   9.9834   15.117   10.494   23.070   9.5994   20.011   39.039   16.049   36.883   15.029 2.156494 21.98722 
1 1 1  -32   16    5 o   87.130   9.9225   92.108   19.466   93.059   27.513   91.154   27.546   84.980   14.652   83.962   14.855 1.017365 20.86493 
1 1 1  -32   16    6 o   49.088   12.049   30.642   13.457   43.152   20.107   20.491   18.112   57.220   15.108   41.858   14.944 15.36166 21.25014 
1 1 1  -32   17    1 o   43.597   13.641   23.557   15.144   25.428   21.697   21.781   21.147   46.329   16.374   44.063   16.091 2.265297 22.95745 
1 1 1  -32   17    2 o   41.351   13.581   20.790   14.879   36.843   21.021   4.6762   21.061   53.188   15.967   35.453   15.007 17.73510 21.91280 
1 1 1  -32   17    3 o   72.359   12.117   65.353   19.390   46.983   27.228   84.254   27.619   59.004   18.265   80.460   15.536 -21.45631 23.97860 
1 1 1  -32   17    4 o   80.480   10.708   79.364   19.266   77.305   27.838   81.258   26.692   76.321   16.400   78.975   15.296 -2.654022 22.42548 
1 1 1  -32   17    5 o   22.661   10.320  -6.2451   11.800  -8.1785   15.396  -3.4926   18.370   25.666   11.727   30.050   13.344 -4.383726 17.76461 
1 1 1  -32   18    1 o   31.466   12.478   7.5781   13.399   25.125   19.775  -7.3155   18.219   45.491   15.661   28.645   12.958 16.84644 20.32660 
1 1 1  -32   18    2 o   52.037   13.437   34.766   16.140   41.995   23.444   28.253   22.253   56.260   16.856   47.824   16.606 8.435410 23.66200 
1 1 1  -32   18    3 o   88.808   10.370   95.954   20.716   94.023   28.751   98.039   29.874   85.176   15.286   86.827   15.581 -1.650444 21.82729 
1 1 1  -32   18    4 o   70.570   11.506   61.826   17.973   40.691   25.930   81.368   24.934   55.330   17.913   79.750   14.157 -24.42012 22.83141 
1 1 1  -32   19    1 o   41.559   14.128   20.736   16.082   0.0000   0.0000   20.736   16.082  ?   ?    41.559   14.128 0.000000 14.12846 
1 1 1  -32   19    2 o   54.056   14.229   37.862   17.871   0.0000   0.0000   37.862   17.871  ?   ?    54.056   14.229 0.000000 14.22949 
1 1 1  -32   19    3 o   59.883   14.344   46.502   19.432   0.0000   0.0000   46.502   19.432  ?   ?    59.883   14.344 0.000000 14.34402 
1 1 1  -32   20    1 o   36.557   13.485   14.080   14.911   0.0000   0.0000   14.080   14.911  ?   ?    36.557   13.485 0.000000 13.48470 
1 1 1  -31  -39    1 o   21.808   11.183  -7.9600   36.454   0.0000   0.0000  -7.9600   36.454  ?   ?    21.808   11.183 0.000000 11.18252 
1 1 1  -31  -38    1 o   27.392   13.884   51.791   44.265   0.0000   0.0000   51.791   44.265  ?   ?    27.392   13.884 0.000000 13.88419 
1 1 1  -31  -38    2 o   22.927   11.704  -6.7439   35.888   0.0000   0.0000  -6.7439   35.888  ?   ?    22.927   11.704 0.000000 11.70355 
1 1 1  -31  -37    1 o   25.388   12.906  -4.2727   40.237   0.0000   0.0000  -4.2727   40.237  ?   ?    25.388   12.906 0.000000 12.90617 
1 1 1  -31  -37    2 o   28.952   14.608   55.589   45.700   0.0000   0.0000   55.589   45.700  ?   ?    28.952   14.608 0.000000 14.60800 
1 1 1  -31  -36    1 o   30.274   15.157   40.401   44.517   0.0000   0.0000   40.401   44.517  ?   ?    30.274   15.157 0.000000 15.15715 
1 1 1  -31  -36    2 o   32.137   15.939   66.615   44.581   0.0000   0.0000   66.615   44.581  ?   ?    32.137   15.939 0.000000 15.93888 
1 1 1  -31  -36    3 o   32.119   15.728   61.537   38.963   0.0000   0.0000   61.537   38.963  ?   ?    32.119   15.728 0.000000 15.72816 
1 1 1  -31  -36    4 o   25.258   12.551   6.6151   28.164   0.0000   0.0000   6.6151   28.164  ?   ?    25.258   12.551 0.000000 12.55118 
1 1 1  -31  -35    1 o   50.084   11.928   43.291   13.498   0.0000   0.0000   43.291   13.498  ?   ?    50.084   11.928 0.000000 11.92800 
1 1 1  -31  -35    2 o   32.874   12.700   22.160   13.580   0.0000   0.0000   22.160   13.580  ?   ?    32.874   12.700 0.000000 12.69963 
1 1 1  -31  -35    3 o   29.106   14.599   22.009   42.214   0.0000   0.0000   22.009   42.214  ?   ?    29.106   14.599 0.000000 14.59926 
1 1 1  -31  -35    4 o   31.851   15.852   61.032   45.631   0.0000   0.0000   61.032   45.631  ?   ?    31.851   15.852 0.000000 15.85193 
1 1 1  -31  -35    5 o   25.602   12.943  -4.3766   36.932   0.0000   0.0000  -4.3766   36.932  ?   ?    25.602   12.943 0.000000 12.94343 
1 1 1  -31  -34    1 f   30.392   11.931   15.273   12.140   0.0000   0.0000   15.273   12.140  ?   ?    30.392   11.931 0.000000 11.93113 
1 1 1  -31  -34    2 o   31.533   12.232   17.820   12.637   0.0000   0.0000   17.820   12.637  ?   ?    31.533   12.232 0.000000 12.23198 
1 1 1  -31  -34    3 o   45.501   13.141   39.269   14.471   0.0000   0.0000   39.269   14.471  ?   ?    45.501   13.141 0.000000 13.14087 
1 1 1  -31  -34    4 o   37.759   18.269   98.823   48.384   0.0000   0.0000   98.823   48.384  ?   ?    37.759   18.269 0.000000 18.26870 
1 1 1  -31  -34    5 o   26.799   13.568  -8.5071   41.499   0.0000   0.0000  -8.5071   41.499  ?   ?    26.799   13.568 0.000000 13.56794 
1 1 1  -31  -34    6 o   39.515   18.672  114.172   44.484   0.0000   0.0000  114.172   44.484  ?   ?    39.515   18.672 0.000000 18.67176 
1 1 1  -31  -33    1 o   57.762   13.052   55.163   16.874   0.0000   0.0000   55.163   16.874  ?   ?    57.762   13.052 0.000000 13.05150 
1 1 1  -31  -33    2 o   23.294   10.612   0.8577   12.486   0.0000   0.0000   0.8577   12.486  ?   ?    23.294   10.612 0.000000 10.61174 
1 1 1  -31  -33    3 o   24.098   10.735   4.0032   11.985   0.0000   0.0000   4.0032   11.985  ?   ?    24.098   10.735 0.000000 10.73469 
1 1 1  -31  -33    4 o   17.875   8.4374  -4.9749   9.0399   0.0000   0.0000  -4.9749   9.0399  ?   ?    17.875   8.4374 0.000000 8.437404 
1 1 1  -31  -33    5 o   26.191   13.251 -26.8811   39.128   0.0000   0.0000 -26.8811   39.128  ?   ?    26.191   13.251 0.000000 13.25054 
1 1 1  -31  -33    6 o   28.186   13.982   6.3453   34.362   0.0000   0.0000   6.3453   34.362  ?   ?    28.186   13.982 0.000000 13.98208 
1 1 1  -31  -33    7 o   31.169   15.274   34.627   36.948   0.0000   0.0000   34.627   36.948  ?   ?    31.169   15.274 0.000000 15.27411 
1 1 1  -31  -32    1 o   24.078   11.043  -1.4207   13.821   0.0000   0.0000  -1.4207   13.821  ?   ?    24.078   11.043 0.000000 11.04279 
1 1 1  -31  -32    2 o   42.142   13.421   30.482   14.599   0.0000   0.0000   30.482   14.599  ?   ?    42.142   13.421 0.000000 13.42092 
1 1 1  -31  -32    3 o   23.181   10.465   0.9960   11.812   0.0000   0.0000   0.9960   11.812  ?   ?    23.181   10.465 0.000000 10.46458 
1 1 1  -31  -32    4 o   14.300   6.9889 -11.2196   7.5850   0.0000   0.0000 -11.2196   7.5850  ?   ?    14.300   6.9889 0.000000 6.988906 
1 1 1  -31  -32    5 o   28.713   11.852   12.552   12.649   0.0000   0.0000   12.552   12.649  ?   ?    28.713   11.852 0.000000 11.85177 
1 1 1  -31  -32    6 o   32.585   16.054   29.840   42.618   0.0000   0.0000   29.840   42.618  ?   ?    32.585   16.054 0.000000 16.05420 
1 1 1  -31  -32    7 o   30.949   15.441   23.172   44.427   0.0000   0.0000   23.172   44.427  ?   ?    30.949   15.441 0.000000 15.44129 
1 1 1  -31  -32    8 o   26.711   13.539 -19.4116   42.095   0.0000   0.0000 -19.4116   42.095  ?   ?    26.711   13.539 0.000000 13.53931 
1 1 1  -31  -31    1 o   23.189   10.654  -3.2106   12.947   0.0000   0.0000  -3.2106   12.947  ?   ?    23.189   10.654 0.000000 10.65432 
1 1 1  -31  -31    2 o   25.751   10.970   5.2143   11.379   0.0000   0.0000   5.2143   11.379  ?   ?    25.751   10.970 0.000000 10.97043 
1 1 1  -31  -31    3 o   22.632   10.564  -4.8204   13.505   0.0000   0.0000  -4.8204   13.505  ?   ?    22.632   10.564 0.000000 10.56422 
1 1 1  -31  -31    4 o   17.423   8.5353 -16.2022   11.508   0.0000   0.0000 -16.2022   11.508  ?   ?    17.423   8.5353 0.000000 8.535272 
1 1 1  -31  -31    5 o   31.494   12.376   15.668   13.072   0.0000   0.0000   15.668   13.072  ?   ?    31.494   12.376 0.000000 12.37564 
1 1 1  -31  -31    6 o   18.151   8.7816 -11.0751   11.179   0.0000   0.0000 -11.0751   11.179  ?   ?    18.151   8.7816 0.000000 8.781621 
1 1 1  -31  -31    7 o   28.310   14.228 -17.4360   41.091   0.0000   0.0000 -17.4360   41.091  ?   ?    28.310   14.228 0.000000 14.22792 
1 1 1  -31  -31    8 o   33.809   16.611   43.066   44.611   0.0000   0.0000   43.066   44.611  ?   ?    33.809   16.611 0.000000 16.61119 
1 1 1  -31  -31    9 o   34.176   16.808   54.885   46.043   0.0000   0.0000   54.885   46.043  ?   ?    34.176   16.808 0.000000 16.80827 
1 1 1  -31  -30    1 o   38.540   14.290   22.608   16.785   0.0000   0.0000   22.608   16.785  ?   ?    38.540   14.290 0.000000 14.29047 
1 1 1  -31  -30    2 o   32.870   12.434   14.829   12.839   0.0000   0.0000   14.829   12.839  ?   ?    32.870   12.434 0.000000 12.43384 
1 1 1  -31  -30    3 o   26.864   11.707   4.4521   13.539   0.0000   0.0000   4.4521   13.539  ?   ?    26.864   11.707 0.000000 11.70709 
1 1 1  -31  -30    4 o   31.402   12.625   13.346   13.906   0.0000   0.0000   13.346   13.906  ?   ?    31.402   12.625 0.000000 12.62484 
1 1 1  -31  -30    5 o   37.204   12.437   22.223   12.463   0.0000   0.0000   22.223   12.463  ?   ?    37.204   12.437 0.000000 12.43701 
1 1 1  -31  -30    6 o   28.404   11.975   9.8277   13.322   0.0000   0.0000   9.8277   13.322  ?   ?    28.404   11.975 0.000000 11.97504 
1 1 1  -31  -30    7 o   39.675   13.757   29.238   15.270   0.0000   0.0000   29.238   15.270  ?   ?    39.675   13.757 0.000000 13.75734 
1 1 1  -31  -30    8 o   29.741   14.863  -8.1887   41.914   0.0000   0.0000  -8.1887   41.914  ?   ?    29.741   14.863 0.000000 14.86310 
1 1 1  -31  -30    9 o   36.960   17.904   63.993   46.820   0.0000   0.0000   63.993   46.820  ?   ?    36.960   17.904 0.000000 17.90355 
1 1 1  -31  -30   10 o   30.787   15.093   17.208   36.185   0.0000   0.0000   17.208   36.185  ?   ?    30.787   15.093 0.000000 15.09263 
1 1 1  -31  -29    1 o   60.834   13.390   53.810   18.166   0.0000   0.0000   53.810   18.166  ?   ?    60.834   13.390 0.000000 13.38966 
1 1 1  -31  -29    2 o   43.378   14.945   29.750   18.009   0.0000   0.0000   29.750   18.009  ?   ?    43.378   14.945 0.000000 14.94530 
1 1 1  -31  -29    3 o   40.108   14.221   25.108   16.375   0.0000   0.0000   25.108   16.375  ?   ?    40.108   14.221 0.000000 14.22070 
1 1 1  -31  -29    4 o   33.250   12.996   15.124   14.352   0.0000   0.0000   15.124   14.352  ?   ?    33.250   12.996 0.000000 12.99645 
1 1 1  -31  -29    5 o   71.580   12.254   75.686   19.386   0.0000   0.0000   75.686   19.386  ?   ?    71.580   12.254 0.000000 12.25436 
1 1 1  -31  -29    6 o   34.947   13.210   19.371   14.485   0.0000   0.0000   19.371   14.485  ?   ?    34.947   13.210 0.000000 13.20964 
1 1 1  -31  -29    7 o   29.676   12.350   11.461   13.894   0.0000   0.0000   11.461   13.894  ?   ?    29.676   12.350 0.000000 12.35028 
1 1 1  -31  -29    8 o   30.433   12.168   13.934   12.844   0.0000   0.0000   13.934   12.844  ?   ?    30.433   12.168 0.000000 12.16792 
1 1 1  -31  -29    9 o   35.099   17.105   33.761   44.501   0.0000   0.0000   33.761   44.501  ?   ?    35.099   17.105 0.000000 17.10490 
1 1 1  -31  -29   10 o   32.005   15.839   15.739   43.148   0.0000   0.0000   15.739   43.148  ?   ?    32.005   15.839 0.000000 15.83921 
1 1 1  -31  -29   11 o   28.462   14.309 -12.9159   41.730   0.0000   0.0000 -12.9159   41.730  ?   ?    28.462   14.309 0.000000 14.30870 
1 1 1  -31  -28    1 o   34.439   14.121   12.291   17.802   13.323   19.985   8.3289   39.173   35.759   14.841   40.194   18.491 -4.434238 23.71046 
1 1 1  -31  -28    2 o   37.961   14.473   19.686   17.480   0.0000   0.0000   19.686   17.480  ?   ?    37.961   14.473 0.000000 14.47332 
1 1 1  -31  -28    3 o   75.940   13.547   83.520   22.719   0.0000   0.0000   83.520   22.719  ?   ?    75.940   13.547 0.000000 13.54701 
1 1 1  -31  -28    4 o   43.256   14.179   29.110   16.221   0.0000   0.0000   29.110   16.221  ?   ?    43.256   14.179 0.000000 14.17884 
1 1 1  -31  -28    5 o   26.870   11.708   3.7148   13.539   0.0000   0.0000   3.7148   13.539  ?   ?    26.870   11.708 0.000000 11.70832 
1 1 1  -31  -28    6 o   67.652   12.946   68.786   19.346   0.0000   0.0000   68.786   19.346  ?   ?    67.652   12.946 0.000000 12.94578 
1 1 1  -31  -28    7 o   78.450   11.146   88.318   19.481   0.0000   0.0000   88.318   19.481  ?   ?    78.450   11.146 0.000000 11.14572 
1 1 1  -31  -28    8 o   32.932   12.008   16.545   11.771   0.0000   0.0000   16.545   11.771  ?   ?    32.932   12.008 0.000000 12.00846 
1 1 1  -31  -28    9 o   41.009   13.171   28.990   14.038   0.0000   0.0000   28.990   14.038  ?   ?    41.009   13.171 0.000000 13.17096 
1 1 1  -31  -28   10 f   37.936   18.107   49.149   43.963   0.0000   0.0000   49.149   43.963  ?   ?    37.936   18.107 0.000000 18.10680 
1 1 1  -31  -28   11 o   31.817   15.709   10.508   41.559   0.0000   0.0000   10.508   41.559  ?   ?    31.817   15.709 0.000000 15.70929 
1 1 1  -31  -28   12 o   37.669   18.097   64.730   45.511   0.0000   0.0000   64.730   45.511  ?   ?    37.669   18.097 0.000000 18.09714 
1 1 1  -31  -27    1 o   38.840   18.034  -2.4429   38.534   0.0000   0.0000  -2.4429   38.534  ?   ?    38.840   18.034 0.000000 18.03376 
1 1 1  -31  -27    2 o   49.612   16.569   38.101   22.121   35.500   26.534   44.029   40.057   47.579   17.902   50.450   20.981 -2.871307 27.58046 
1 1 1  -31  -27    4 o   35.311   13.851   15.756   16.351   0.0000   0.0000   15.756   16.351  ?   ?    35.311   13.851 0.000000 13.85150 
1 1 1  -31  -27    5 o   68.127   12.263   65.470   18.448   0.0000   0.0000   65.470   18.448  ?   ?    68.127   12.263 0.000000 12.26304 
1 1 1  -31  -27    6 o   47.245   20.741   51.825   43.191   0.0000   0.0000   51.825   43.191  ?   ?    47.245   20.741 0.000000 20.74131 
1 1 1  -31  -27    7 o   23.784   10.869  -2.5806   13.233   0.0000   0.0000  -2.5806   13.233  ?   ?    23.784   10.869 0.000000 10.86898 
1 1 1  -31  -27    8 o   42.465   14.143   30.300   16.119   0.0000   0.0000   30.300   16.119  ?   ?    42.465   14.143 0.000000 14.14296 
1 1 1  -31  -27    9 o   54.767   12.863   47.320   15.873   0.0000   0.0000   47.320   15.873  ?   ?    54.767   12.863 0.000000 12.86298 
1 1 1  -31  -27   10 o   42.888   13.616   32.072   15.037   0.0000   0.0000   32.072   15.037  ?   ?    42.888   13.616 0.000000 13.61637 
1 1 1  -31  -27   11 o   43.442   20.030   80.048   46.324   0.0000   0.0000   80.048   46.324  ?   ?    43.442   20.030 0.000000 20.02988 
1 1 1  -31  -27   12 o   31.152   15.435   1.0548   41.404   0.0000   0.0000   1.0548   41.404  ?   ?    31.152   15.435 0.000000 15.43453 
1 1 1  -31  -26    1 o   58.919   16.642   51.232   23.464   51.690   28.251   50.215   42.128   57.562   18.702   55.144   22.041 2.418358 28.90574 
1 1 1  -31  -26    2 o   51.391   16.145   39.102   21.192   42.985   26.723   32.521   34.785   52.512   18.200   47.866   19.695 4.646023 26.81672 
1 1 1  -31  -26    3 o   46.559   16.580   32.382   22.281   25.922   26.670   47.309   40.542   43.586   17.497   52.110   21.332 -8.524334 27.59000 
1 1 1  -31  -26    5 o   74.116   13.426   78.096   21.972   0.0000   0.0000   78.096   21.972  ?   ?    74.116   13.426 0.000000 13.42584 
1 1 1  -31  -26    6 o   50.562   13.658   38.191   16.201   0.0000   0.0000   38.191   16.201  ?   ?    50.562   13.658 0.000000 13.65765 
1 1 1  -31  -26    7 o   80.193   10.682   87.121   19.149   0.0000   0.0000   87.121   19.149  ?   ?    80.193   10.682 0.000000 10.68169 
1 1 1  -31  -26    8 o   27.897   11.447   7.7903   11.710   0.0000   0.0000   7.7903   11.710  ?   ?    27.897   11.447 0.000000 11.44733 
1 1 1  -31  -26    9 o   28.809   12.381   7.4704   14.727   0.0000   0.0000   7.4704   14.727  ?   ?    28.809   12.381 0.000000 12.38148 
1 1 1  -31  -26   10 o   44.555   13.562   33.042   15.091   0.0000   0.0000   33.042   15.091  ?   ?    44.555   13.562 0.000000 13.56211 
1 1 1  -31  -26   11 o   45.047   14.129   35.943   16.237   0.0000   0.0000   35.943   16.237  ?   ?    45.047   14.129 0.000000 14.12942 
1 1 1  -31  -26   12 o   33.234   15.871   14.480   33.873   0.0000   0.0000   14.480   33.873  ?   ?    33.234   15.871 0.000000 15.87113 
1 1 1  -31  -26   13 o   38.249   18.265   51.873   44.844   0.0000   0.0000   51.873   44.844  ?   ?    38.249   18.265 0.000000 18.26460 
1 1 1  -31  -25    1 o   38.770   15.662   14.705   21.516   12.067   25.576   21.092   39.796   39.369   16.595   47.047   20.288 -7.677746 26.21024 
1 1 1  -31  -25    2 f   90.571   13.197  108.751   26.596  118.715   32.685   89.225   45.754   91.810   16.117   69.979   23.830 21.83123 28.76857 
1 1 1  -31  -25    3 o   44.447   16.031   27.357   20.901   42.376   26.461   2.4398   34.083   52.562   18.116   38.947   17.660 13.61486 25.29914 
1 1 1  -31  -25    4 o   28.476   13.063  -6.1680   19.358   0.7430   22.397 -26.5810   38.492   32.621   14.593   34.422   16.564 -1.800808 22.07564 
1 1 1  -31  -25    6 o   36.968   13.450   18.460   14.756   0.0000   0.0000   18.460   14.756  ?   ?    36.968   13.450 0.000000 13.45043 
1 1 1  -31  -25    7 o   34.654   13.503   15.265   15.455   0.0000   0.0000   15.265   15.455  ?   ?    34.654   13.503 0.000000 13.50350 
1 1 1  -31  -25    8 o   36.151   16.746   6.3929   32.932   0.0000   0.0000   6.3929   32.932  ?   ?    36.151   16.746 0.000000 16.74579 
1 1 1  -31  -25    9 o   77.666   10.672   82.797   18.499   0.0000   0.0000   82.797   18.499  ?   ?    77.666   10.672 0.000000 10.67168 
1 1 1  -31  -25   10 o   26.984   11.253   6.8446   11.568   0.0000   0.0000   6.8446   11.568  ?   ?    26.984   11.253 0.000000 11.25266 
1 1 1  -31  -25   11 o   40.272   13.132   26.456   13.922   0.0000   0.0000   26.456   13.922  ?   ?    40.272   13.132 0.000000 13.13157 
1 1 1  -31  -25   12 o   51.597   22.062  101.264   46.322   0.0000   0.0000  101.264   46.322  ?   ?    51.597   22.062 0.000000 22.06228 
1 1 1  -31  -25   14 o   33.398   16.320   16.041   41.302   0.0000   0.0000   16.041   41.302  ?   ?    33.398   16.320 0.000000 16.32005 
1 1 1  -31  -24    1 o  103.199   21.317  159.912   48.760   0.0000   0.0000  159.912   48.760  ?   ?   103.199   21.317 0.000000 21.31653 
1 1 1  -31  -24    2 f   53.586   16.754   40.717   22.848   43.450   27.333   34.377   41.626   54.624   18.420   51.775   21.447 2.849403 28.27167 
1 1 1  -31  -24    3 f   60.420   16.671   52.968   23.842   38.292   28.734   85.403   42.716   51.230   18.749   70.081   23.011 -18.85028 29.68223 
1 1 1  -31  -24    4 o   40.576   15.591   20.273   20.389   41.848   23.807 -39.1052   39.496   52.972   17.165   33.594   16.313 19.37859 23.67982 
1 1 1  -31  -24    5 o   88.124   12.823  104.285   25.146   92.684   32.500  121.586   39.691   76.785   18.651   85.999   20.436 -9.213478 27.66729 
1 1 1  -31  -24    6 o   39.663   16.446   18.298   24.511   18.298   24.511   0.0000   0.0000   39.663   16.446  ?   ?  0.000000 16.44645 
1 1 1  -31  -24    7 o   82.948   12.647   94.812   23.288   0.0000   0.0000   94.812   23.288  ?   ?    82.948   12.647 0.000000 12.64668 
1 1 1  -31  -24    8 o   23.312   10.386  -1.0065   11.223   0.0000   0.0000  -1.0065   11.223  ?   ?    23.312   10.386 0.000000 10.38609 
1 1 1  -31  -24    9 o   34.373   13.356   15.543   15.086   0.0000   0.0000   15.543   15.086  ?   ?    34.373   13.356 0.000000 13.35624 
1 1 1  -31  -24   10 o   33.272   12.999   14.837   14.350   0.0000   0.0000   14.837   14.350  ?   ?    33.272   12.999 0.000000 12.99851 
1 1 1  -31  -24   11 o   37.982   13.131   22.518   13.906   0.0000   0.0000   22.518   13.906  ?   ?    37.982   13.131 0.000000 13.13088 
1 1 1  -31  -24   13 o   31.455   15.494 -11.2159   39.622   0.0000   0.0000 -11.2159   39.622  ?   ?    31.455   15.494 0.000000 15.49375 
1 1 1  -31  -24   14 o   25.813   13.065 -60.8000   38.294   0.0000   0.0000 -60.8000   38.294  ?   ?    25.813   13.065 0.000000 13.06490 
1 1 1  -31  -24   15 o   32.976   15.748   16.171   33.355   0.0000   0.0000   16.171   33.355  ?   ?    32.976   15.748 0.000000 15.74842 
1 1 1  -31  -23    1 o   67.327   23.139   69.714   43.163   0.0000   0.0000   69.714   43.163  ?   ?    67.327   23.139 0.000000 23.13948 
1 1 1  -31  -23    2 o   66.867   23.137   71.225   43.181   0.0000   0.0000   71.225   43.181  ?   ?    66.867   23.137 0.000000 23.13726 
1 1 1  -31  -23    3 o   72.048   15.563   71.286   24.953   66.603   30.183   81.400   44.355   66.956   18.863   69.548   23.465 -2.591911 30.10634 
1 1 1  -31  -23    4 o   81.695   17.572   96.678   31.932   96.678   31.932   0.0000   0.0000   81.695   17.572  ?   ?  0.000000 17.57248 
1 1 1  -31  -23    5 o   55.949   16.436   45.834   22.467   56.180   27.063   22.896   40.298   60.620   18.098   46.630   20.261 13.99001 27.16689 
1 1 1  -31  -23    6 o   33.019   14.873  -0.7531   23.711  -0.7531   23.711   0.0000   0.0000   33.019   14.873  ?   ?  0.000000 14.87326 
1 1 1  -31  -23    7 o   30.522   14.105  -6.9205   23.157  -6.9205   23.157   0.0000   0.0000   30.522   14.105  ?   ?  0.000000 14.10457 
1 1 1  -31  -23    8 o   94.829   10.436  117.159   22.311   0.0000   0.0000  117.159   22.311  ?   ?    94.829   10.436 0.000000 10.43564 
1 1 1  -31  -23    9 o   47.365   13.028   32.561   14.586   0.0000   0.0000   32.561   14.586  ?   ?    47.365   13.028 0.000000 13.02801 
1 1 1  -31  -23   10 o   51.258   13.809   39.917   16.588   0.0000   0.0000   39.917   16.588  ?   ?    51.258   13.809 0.000000 13.80887 
1 1 1  -31  -23   11 o   45.693   19.386   44.562   35.282   0.0000   0.0000   44.562   35.282  ?   ?    45.693   19.386 0.000000 19.38637 
1 1 1  -31  -23   12 o   62.224   12.943   58.708   17.861   0.0000   0.0000   58.708   17.861  ?   ?    62.224   12.943 0.000000 12.94320 
1 1 1  -31  -23   13 o   65.480   11.760   63.192   17.005   0.0000   0.0000   63.192   17.005  ?   ?    65.480   11.760 0.000000 11.76043 
1 1 1  -31  -23   14 o   30.602   15.122 -18.5157   38.791   0.0000   0.0000 -18.5157   38.791  ?   ?    30.602   15.122 0.000000 15.12181 
1 1 1  -31  -23   15 o   37.117   17.649   31.741   40.967   0.0000   0.0000   31.741   40.967  ?   ?    37.117   17.649 0.000000 17.64907 
1 1 1  -31  -23   16 o   27.508   13.825 -32.6638   38.797   0.0000   0.0000 -32.6638   38.797  ?   ?    27.508   13.825 0.000000 13.82501 
1 1 1  -31  -22    1 o   77.410   18.789   82.984   33.002   0.0000   0.0000   82.984   33.002  ?   ?    77.410   18.789 0.000000 18.78916 
1 1 1  -31  -22    2 o   44.991   19.807   6.7575   39.637   0.0000   0.0000   6.7575   39.637  ?   ?    44.991   19.807 0.000000 19.80659 
1 1 1  -31  -22    3 o   63.680   22.993   62.959   43.012   0.0000   0.0000   62.959   43.012  ?   ?    63.680   22.993 0.000000 22.99254 
1 1 1  -31  -22    4 o   48.292   16.686   31.577   22.455   30.296   26.856   34.555   40.937   48.101   18.029   52.096   21.393 -3.995762 27.97691 
1 1 1  -31  -22    5 o   40.817   15.956   18.976   21.636   16.119   25.818   25.715   39.653   40.985   16.926   48.223   20.510 -7.238701 26.59202 
1 1 1  -31  -22    6 o   91.697   13.043  111.454   26.645  110.365   32.937  113.515   45.325   87.249   17.079   80.369   23.270 6.880493 28.86511 
1 1 1  -31  -22    7 o   26.951   12.798 -17.4911   21.400 -17.4911   21.400   0.0000   0.0000   26.951   12.798  ?   ?  0.000000 12.79802 
1 1 1  -31  -22    8 o   34.035   15.184   3.1091   24.069   3.1091   24.069   0.0000   0.0000   34.035   15.184  ?   ?  0.000000 15.18376 
1 1 1  -31  -22    9 o   59.630   22.825   75.968   43.583   0.0000   0.0000   75.968   43.583  ?   ?    59.630   22.825 0.000000 22.82458 
1 1 1  -31  -22   10 o   46.612   20.362   38.956   41.165   0.0000   0.0000   38.956   41.165  ?   ?    46.612   20.362 0.000000 20.36162 
1 1 1  -31  -22   11 o   61.661   14.352   58.082   19.905   0.0000   0.0000   58.082   19.905  ?   ?    61.661   14.352 0.000000 14.35180 
1 1 1  -31  -22   12 f   37.995   13.385   21.909   14.490   0.0000   0.0000   21.909   14.490  ?   ?    37.995   13.385 0.000000 13.38540 
1 1 1  -31  -22   13 o   36.468   13.344   20.531   14.554   0.0000   0.0000   20.531   14.554  ?   ?    36.468   13.344 0.000000 13.34391 
1 1 1  -31  -22   14 o   75.857   11.018   82.140   18.600   0.0000   0.0000   82.140   18.600  ?   ?    75.857   11.018 0.000000 11.01812 
1 1 1  -31  -22   15 o   26.018   13.128 -59.2556   36.918   0.0000   0.0000 -59.2556   36.918  ?   ?    26.018   13.128 0.000000 13.12805 
1 1 1  -31  -22   16 f   37.542   17.369   33.166   35.273   0.0000   0.0000   33.166   35.273  ?   ?    37.542   17.369 0.000000 17.36938 
1 1 1  -31  -22   17 o   27.450   12.987   1.1007   21.644   0.0000   0.0000   1.1007   21.644  ?   ?    27.450   12.987 0.000000 12.98657 
1 1 1  -31  -21    1 o   69.495   19.035   66.176   31.212   0.0000   0.0000   66.176   31.212  ?   ?    69.495   19.035 0.000000 19.03473 
1 1 1  -31  -21    2 o  166.238   13.852  347.382   52.308   0.0000   0.0000  347.382   52.308  ?   ?   166.238   13.852 0.000000 13.85171 
1 1 1  -31  -21    3 o  150.214   14.469  289.234   49.209   0.0000   0.0000  289.234   49.209  ?   ?   150.214   14.469 0.000000 14.46902 
1 1 1  -31  -21    4 o   50.215   16.612   33.931   22.248   44.467   26.576   9.2512   40.675   56.240   18.128   45.454   20.035 10.78603 27.01919 
1 1 1  -31  -21    5 o   56.030   16.948   44.461   23.618   25.474   28.593   85.236   41.902   46.286   18.268   72.303   22.701 -26.01780 29.13837 
1 1 1  -31  -21    6 o   45.025   16.358   26.734   21.816   22.198   26.127   37.179   39.648   43.701   17.394   51.970   21.163 -8.268353 27.39391 
1 1 1  -31  -21    7 o   44.021   15.420   26.384   19.209   24.119   21.896   33.948   40.022   43.067   16.250   49.877   20.875 -6.809696 26.45374 
1 1 1  -31  -21    8 o   28.036   13.207 -14.6173   21.940 -14.6173   21.940   0.0000   0.0000   28.036   13.207  ?   ?  0.000000 13.20650 
1 1 1  -31  -21    9 o   37.987   16.075   14.165   24.152   14.165   24.152   0.0000   0.0000   37.987   16.075  ?   ?  0.000000 16.07479 
1 1 1  -31  -21   10 o   44.197   13.695   28.277   15.304   0.0000   0.0000   28.277   15.304  ?   ?    44.197   13.695 0.000000 13.69499 
1 1 1  -31  -21   11 o   31.217   12.650   10.177   14.086   0.0000   0.0000   10.177   14.086  ?   ?    31.217   12.650 0.000000 12.65026 
1 1 1  -31  -21   12 o   38.174   13.578   21.493   14.938   0.0000   0.0000   21.493   14.938  ?   ?    38.174   13.578 0.000000 13.57759 
1 1 1  -31  -21   13 o   47.106   13.039   33.862   14.559   0.0000   0.0000   33.862   14.559  ?   ?    47.106   13.039 0.000000 13.03887 
1 1 1  -31  -21   14 o   50.961   13.791   41.516   16.500   0.0000   0.0000   41.516   16.500  ?   ?    50.961   13.791 0.000000 13.79076 
1 1 1  -31  -21   15 o   37.310   11.648   20.924   11.047   0.0000   0.0000   20.924   11.047  ?   ?    37.310   11.648 0.000000 11.64765 
1 1 1  -31  -21   16 o   39.852   17.586   35.703   31.424   0.0000   0.0000   35.703   31.424  ?   ?    39.852   17.586 0.000000 17.58605 
1 1 1  -31  -21   17 o   35.122   16.170   23.847   30.038   0.0000   0.0000   23.847   30.038  ?   ?    35.122   16.170 0.000000 16.17025 
1 1 1  -31  -20    1 o   40.615   15.121   17.187   18.828 -11.0664   26.711   45.090   26.545   34.215   15.561   58.598   18.016 -24.38284 23.80561 
1 1 1  -31  -20    2 o  109.371   10.490  144.583   25.980  168.360   36.611  120.465   36.873  115.819   14.078   95.553   17.477 20.26575 22.44137 
1 1 1  -31  -20    3 o  113.828   15.348  166.952   39.029   0.0000   0.0000  166.952   39.029  ?   ?   113.828   15.348 0.000000 15.34754 
1 1 1  -31  -20    4 o   64.553   19.030   59.020   30.075   0.0000   0.0000   59.020   30.075  ?   ?    64.553   19.030 0.000000 19.03022 
1 1 1  -31  -20    5 o   47.888   16.391   30.189   21.651   31.872   26.961   27.131   36.333   49.484   18.153   49.488   20.219 -0.3688812E-02 27.17237 
1 1 1  -31  -20    6 o   64.364   16.535   58.255   24.526   26.485   29.936  123.122   42.775   47.023   18.650   89.652   21.156 -42.62904 28.20282 
1 1 1  -31  -20    7 o   99.677   12.443  128.540   27.815  113.045   34.715  156.323   46.485   88.491   17.731  100.604   20.842 -12.11315 27.36359 
1 1 1  -31  -20    8 o   52.253   15.005   38.714   18.919   51.139   21.688  -0.8347   38.694   59.668   15.661   40.177   18.445 19.49053 24.19640 
1 1 1  -31  -20    9 o   34.706   15.275   4.6791   23.564   4.6791   23.564   0.0000   0.0000   34.706   15.275  ?   ?  0.000000 15.27528 
1 1 1  -31  -20   10 o   49.110   17.978   38.329   26.422   38.329   26.422   0.0000   0.0000   49.110   17.978  ?   ?  0.000000 17.97814 
1 1 1  -31  -20   11 o   41.599   13.792   24.930   15.333   0.0000   0.0000   24.930   15.333  ?   ?    41.599   13.792 0.000000 13.79223 
1 1 1  -31  -20   12 o   95.815   9.4988  118.797   20.590   0.0000   0.0000  118.797   20.590  ?   ?    95.815   9.4988 0.000000 9.498801 
1 1 1  -31  -20   13 o   84.775   10.329   96.364   19.660   0.0000   0.0000   96.364   19.660  ?   ?    84.775   10.329 0.000000 10.32923 
1 1 1  -31  -20   14 o   25.252   10.849   3.6327   11.299   0.0000   0.0000   3.6327   11.299  ?   ?    25.252   10.849 0.000000 10.84861 
1 1 1  -31  -20   15 o   72.602   10.115   72.045   16.379   0.0000   0.0000   72.045   16.379  ?   ?    72.602   10.115 0.000000 10.11544 
1 1 1  -31  -20   16 o   27.828   10.770   9.6240   9.7804   0.0000   0.0000   9.6240   9.7804  ?   ?    27.828   10.770 0.000000 10.77032 
1 1 1  -31  -20   17 f   33.027   15.631   9.5899   31.415   0.0000   0.0000   9.5899   31.415  ?   ?    33.027   15.631 0.000000 15.63132 
1 1 1  -31  -20   18 o   28.461   13.890  -8.7803   29.650   0.0000   0.0000  -8.7803   29.650  ?   ?    28.461   13.890 0.000000 13.89012 
1 1 1  -31  -19    1 o  149.222   8.8831  262.913   30.250  236.852   42.536  289.581   43.028  138.968   13.523  154.655   12.236 -15.68748 18.23692 
1 1 1  -31  -19    2 o   33.913   13.579   8.2679   16.021 -30.6724   25.635   33.227   20.523   28.710   13.737   51.133   15.862 -22.42320 20.98313 
1 1 1  -31  -19    3 o  103.653   10.346  129.797   24.256  150.039   36.026  113.012   32.806  108.753   14.837   93.546   15.864 15.20704 21.72066 
1 1 1  -31  -19    4 o   91.453   17.082  111.371   34.496   0.0000   0.0000  111.371   34.496  ?   ?    91.453   17.082 0.000000 17.08216 
1 1 1  -31  -19    5 o   74.121   18.850   77.641   32.097   0.0000   0.0000   77.641   32.097  ?   ?    74.121   18.850 0.000000 18.84952 
1 1 1  -31  -19    6 o   50.300   15.420   34.079   19.464   40.308   26.981   27.319   28.106   53.807   18.300   47.478   18.289 6.328777 25.87234 
1 1 1  -31  -19    7 f   84.179   13.903   93.437   25.894   91.638   31.965   96.872   44.162   80.018   17.877   76.615   23.175 3.403030 29.26853 
1 1 1  -31  -19    8 o   75.371   17.869   83.468   30.402   83.468   30.402   0.0000   0.0000   75.371   17.869  ?   ?  0.000000 17.86903 
1 1 1  -31  -19    9 o   70.156   14.913   68.858   23.244   90.604   28.199   22.759   41.056   79.726   15.986   46.564   20.338 33.16224 25.86819 
1 1 1  -31  -19   10 o   77.323   17.861   91.880   31.024   91.880   31.024   0.0000   0.0000   77.323   17.861  ?   ?  0.000000 17.86149 
1 1 1  -31  -19   12 o   95.803   9.7429  118.311   21.100   0.0000   0.0000  118.311   21.100  ?   ?    95.803   9.7429 0.000000 9.742934 
1 1 1  -31  -19   13 o   41.941   13.251   25.949   14.256   0.0000   0.0000   25.949   14.256  ?   ?    41.941   13.251 0.000000 13.25120 
1 1 1  -31  -19   14 o   26.373   11.058   5.2891   11.263   0.0000   0.0000   5.2891   11.263  ?   ?    26.373   11.058 0.000000 11.05798 
1 1 1  -31  -19   15 o   14.810   7.3038 -16.7177   8.8973   0.0000   0.0000 -16.7177   8.8973  ?   ?    14.810   7.3038 0.000000 7.303840 
1 1 1  -31  -19   16 o   28.558   11.442   9.3837   11.380   0.0000   0.0000   9.3837   11.380  ?   ?    28.558   11.442 0.000000 11.44168 
1 1 1  -31  -19   17 o   25.932   10.855   6.2297   10.827   0.0000   0.0000   6.2297   10.827  ?   ?    25.932   10.855 0.000000 10.85549 
1 1 1  -31  -19   18 o   29.142   14.131  -7.5828   29.366   0.0000   0.0000  -7.5828   29.366  ?   ?    29.142   14.131 0.000000 14.13136 
1 1 1  -31  -19   19 o   37.028   17.034   33.494   33.235   0.0000   0.0000   33.494   33.235  ?   ?    37.028   17.034 0.000000 17.03393 
1 1 1  -31  -18    1 o   28.968   12.798  -3.6553   16.690 -19.7407   22.788   14.957   24.513   29.157   13.647   42.627   16.886 -13.47010 21.71115 
1 1 1  -31  -18    2 o   40.295   14.894   16.834   18.206   51.934   25.188 -21.5681   26.347   63.148   17.018   31.389   14.686 31.75946 22.47828 
1 1 1  -31  -18    3 o  142.720   9.6250  242.658   31.307  285.763   44.298  199.645   44.251  152.805   12.762  125.519   15.723 27.28578 20.25033 
1 1 1  -31  -18    4 o   55.648   17.359   40.794   24.542   0.0000   0.0000   40.794   24.542  ?   ?    55.648   17.359 0.000000 17.35886 
1 1 1  -31  -18    5 o  132.054   14.419  221.948   42.942   0.0000   0.0000  221.948   42.942  ?   ?   132.054   14.419 0.000000 14.41903 
1 1 1  -31  -18    6 o   31.413   14.448 -11.5021   23.895   0.0000   0.0000 -11.5021   23.895  ?   ?    31.413   14.448 0.000000 14.44794 
1 1 1  -31  -18    8 o   51.656   15.084   36.682   18.973   14.359   26.381   60.599   27.307   40.818   17.005   64.485   17.860 -23.66690 24.66074 
1 1 1  -31  -18    9 o   74.725   13.764   75.050   22.709   81.673   29.583   65.550   35.433   74.609   17.586   63.363   20.965 11.24602 27.36383 
1 1 1  -31  -18   11 o   66.731   18.695   71.737   29.735   71.737   29.735   0.0000   0.0000   66.731   18.695  ?   ?  0.000000 18.69509 
1 1 1  -31  -18   12 o   32.899   12.184   13.203   12.194   0.0000   0.0000   13.203   12.194  ?   ?    32.899   12.184 0.000000 12.18393 
1 1 1  -31  -18   13 o   40.788   11.683   23.150   11.482   0.0000   0.0000   23.150   11.482  ?   ?    40.788   11.683 0.000000 11.68256 
1 1 1  -31  -18   14 o   62.098   10.526   51.901   14.449   0.0000   0.0000   51.901   14.449  ?   ?    62.098   10.526 0.000000 10.52578 
1 1 1  -31  -18   15 o   55.368   11.837   43.676   14.569   0.0000   0.0000   43.676   14.569  ?   ?    55.368   11.837 0.000000 11.83702 
1 1 1  -31  -18   16 o   21.811   9.7706  -1.0572   10.077   0.0000   0.0000  -1.0572   10.077  ?   ?    21.811   9.7706 0.000000 9.770600 
1 1 1  -31  -18   17 o   50.989   11.869   38.427   13.613   0.0000   0.0000   38.427   13.613  ?   ?    50.989   11.869 0.000000 11.86924 
1 1 1  -31  -18   18 o   45.230   19.172   54.587   34.451   0.0000   0.0000   54.587   34.451  ?   ?    45.230   19.172 0.000000 19.17197 
1 1 1  -31  -18   19 o   29.062   13.774   0.0003   24.559   0.0000   0.0000   0.0003   24.559  ?   ?    29.062   13.774 0.000000 13.77412 
1 1 1  -31  -18   20 o   29.341   14.258  -5.6899   30.323   0.0000   0.0000  -5.6899   30.323  ?   ?    29.341   14.258 0.000000 14.25815 
1 1 1  -31  -17    1 o  148.614   9.0147  259.835   30.568  275.061   41.705  242.159   44.934  151.384   12.118  140.871   14.103 10.51324 18.59473 
1 1 1  -31  -17    2 o  122.274   9.6851  177.315   26.926  171.776   37.394  183.280   38.804  118.189   14.078  122.099   14.123 -3.909714 19.94129 
1 1 1  -31  -17    3 o  139.554   9.4809  231.085   30.151  244.194   42.439  217.725   42.844  141.240   13.262  132.618   14.319 8.621536 19.51745 
1 1 1  -31  -17    4 o  104.738   10.695  132.486   25.319  168.729   35.784   96.155   35.828  116.563   13.650   84.583   18.949 31.98010 23.35313 
1 1 1  -31  -17    5 o  101.268   14.540  130.316   32.787   0.0000   0.0000  130.316   32.787  ?   ?   101.268   14.540 0.000000 14.53966 
1 1 1  -31  -17    7 o   65.771   14.050   56.787   20.540   57.092   28.547   56.460   29.577   63.386   18.501   62.806   18.959 0.5803528 26.49009 
1 1 1  -31  -17    8 o  100.213   11.386  125.908   25.694  165.129   37.107   89.780   35.613  111.769   14.849   77.726   19.903 34.04350 24.83183 
1 1 1  -31  -17    9 o   82.827   17.746   98.788   32.681   0.0000   0.0000   98.788   32.681  ?   ?    82.827   17.746 0.000000 17.74562 
1 1 1  -31  -17   10 o   93.251   11.389  111.381   23.841  105.027   32.986  118.330   34.498   84.780   17.551   90.449   17.267 -5.669601 24.62075 
1 1 1  -31  -17   11 o   41.031   16.729   19.240   24.811   19.240   24.811   0.0000   0.0000   41.031   16.729  ?   ?  0.000000 16.72921 
1 1 1  -31  -17   12 o   71.549   18.533   82.184   30.639   82.184   30.639   0.0000   0.0000   71.549   18.533  ?   ?  0.000000 18.53296 
1 1 1  -31  -17   13 o   95.338   19.529  151.565   41.245   0.0000   0.0000  151.565   41.245  ?   ?    95.338   19.529 0.000000 19.52897 
1 1 1  -31  -17   14 o  110.095   8.4641  152.668   21.198   0.0000   0.0000  152.668   21.198  ?   ?   110.095   8.4641 0.000000 8.464099 
1 1 1  -31  -17   15 o   13.594   6.6624 -12.5031   7.0362   0.0000   0.0000 -12.5031   7.0362  ?   ?    13.594   6.6624 0.000000 6.662390 
1 1 1  -31  -17   16 o   41.242   11.880   24.622   11.842   0.0000   0.0000   24.622   11.842  ?   ?    41.242   11.880 0.000000 11.88042 
1 1 1  -31  -17   17 o   46.469   12.163   32.035   13.106   0.0000   0.0000   32.035   13.106  ?   ?    46.469   12.163 0.000000 12.16304 
1 1 1  -31  -17   18 o   64.770   10.948   59.803   15.677   0.0000   0.0000   59.803   15.677  ?   ?    64.770   10.948 0.000000 10.94788 
1 1 1  -31  -17   19 o   47.019   19.754   63.329   36.052   0.0000   0.0000   63.329   36.052  ?   ?    47.019   19.754 0.000000 19.75385 
1 1 1  -31  -17   20 o   33.875   15.888   14.646   31.161   0.0000   0.0000   14.646   31.161  ?   ?    33.875   15.888 0.000000 15.88816 
1 1 1  -31  -16    1 f   85.850   10.870   88.296   20.914   94.737   30.419   82.522   28.802   87.027   15.830   80.988   16.081 6.038193 22.56514 
1 1 1  -31  -16    2 o   61.308   14.218   47.191   19.594   55.847   26.691   37.071   28.858   65.837   17.418   55.290   18.923 10.54713 25.71876 
1 1 1  -31  -16    3 o   79.820   12.000   77.761   21.280   62.538   29.439   94.418   30.794   69.060   18.303   86.182   16.181 -17.12243 24.42990 
1 1 1  -31  -16    4 o  106.645   10.374  136.442   25.042  177.789   35.157   93.861   35.678  120.457   12.934   83.953   18.985 36.50436 22.97181 
1 1 1  -31  -16    5 o   46.472   16.621   25.321   22.416   0.0000   0.0000   25.321   22.416  ?   ?    46.472   16.621 0.000000 16.62076 
1 1 1  -31  -16    6 o   47.041   17.966   24.503   26.966   0.0000   0.0000   24.503   26.966  ?   ?    47.041   17.966 0.000000 17.96641 
1 1 1  -31  -16    7 o   40.549   15.938   16.017   21.687   0.0000   0.0000   16.017   21.687  ?   ?    40.549   15.938 0.000000 15.93838 
1 1 1  -31  -16    9 o   94.538   11.165  112.182   23.730  101.214   33.173  123.676   33.960   84.522   17.689   95.146   16.146 -10.62384 23.95014 
1 1 1  -31  -16   10 o   76.242   12.877   76.274   21.705   86.002   30.339   66.075   31.066   77.033   17.570   65.627   19.340 11.40638 26.12934 
1 1 1  -31  -16   11 o   64.228   14.119   56.767   20.221   47.129   28.093   67.130   29.130   55.257   18.674   66.014   18.507 -10.75752 26.29161 
1 1 1  -31  -16   12 f   88.001   17.216  115.336   33.486  115.336   33.486   0.0000   0.0000   88.001   17.216  ?   ?  0.000000 17.21588 
1 1 1  -31  -16   13 o   65.530   18.833   71.368   29.791   71.368   29.791   0.0000   0.0000   65.530   18.833  ?   ?  0.000000 18.83306 
1 1 1  -31  -16   14 o   17.850   8.3239  -6.1859   8.3498   0.0000   0.0000  -6.1859   8.3498  ?   ?    17.850   8.3239 0.000000 8.323866 
1 1 1  -31  -16   15 o   20.894   9.4967  -3.3355   9.9292   0.0000   0.0000  -3.3355   9.9292  ?   ?    20.894   9.4967 0.000000 9.496704 
1 1 1  -31  -16   16 o   82.492   9.6217   89.091   17.854   0.0000   0.0000   89.091   17.854  ?   ?    82.492   9.6217 0.000000 9.621716 
1 1 1  -31  -16   17 o   44.457   11.878   28.690   12.335   0.0000   0.0000   28.690   12.335  ?   ?    44.457   11.878 0.000000 11.87756 
1 1 1  -31  -16   18 o   78.154   9.7735   82.636   17.129   0.0000   0.0000   82.636   17.129  ?   ?    78.154   9.7735 0.000000 9.773532 
1 1 1  -31  -16   19 o   56.834   11.415   47.295   14.356   0.0000   0.0000   47.295   14.356  ?   ?    56.834   11.415 0.000000 11.41537 
1 1 1  -31  -16   20 o   35.785   16.521   20.053   31.659   0.0000   0.0000   20.053   31.659  ?   ?    35.785   16.521 0.000000 16.52068 
1 1 1  -31  -15    1 o   50.581   13.458   31.659   15.877   40.589   21.482   20.908   23.570   56.927   15.869   45.538   16.925 11.38910 23.20075 
1 1 1  -31  -15    2 o   26.851   11.967  -4.9345   14.914   4.7556   21.892 -13.3262   20.373   36.769   15.417   29.021   13.345 7.747942 20.39077 
1 1 1  -31  -15    3 o   47.296   14.451   27.501   17.114   44.809   25.004   12.248   23.473   59.216   17.324   40.935   16.421 18.28036 23.86984 
1 1 1  -31  -15    4 o   67.372   12.741   56.307   18.958   48.580   27.474   63.330   26.194   61.093   18.234   70.010   16.578 -8.917015 24.64382 
1 1 1  -31  -15    5 o   67.759   18.053   61.062   28.545   61.062   28.545   0.0000   0.0000   67.759   18.053  ?   ?  0.000000 18.05267 
1 1 1  -31  -15    6 o   85.443   17.162   96.471   32.446   0.0000   0.0000   96.471   32.446  ?   ?    85.443   17.162 0.000000 17.16151 
1 1 1  -31  -15    7 o   75.338   16.466   75.766   27.642   0.0000   0.0000   75.766   27.642  ?   ?    75.338   16.466 0.000000 16.46568 
1 1 1  -31  -15    8 o   35.635   15.489   2.3131   23.567   0.0000   0.0000   2.3131   23.567  ?   ?    35.635   15.489 0.000000 15.48860 
1 1 1  -31  -15    9 o   94.179   11.782  111.710   24.882  134.913   36.307   91.162   34.168   99.678   16.463   79.420   19.018 20.25818 25.15417 
1 1 1  -31  -15   10 o   30.943   13.264   3.1431   16.821  -1.5620   23.455   8.1263   24.138   33.586   14.986   37.408   15.959 -3.821602 21.89181 
1 1 1  -31  -15   11 o   65.092   14.690   58.456   21.399   62.987   28.612   52.704   32.237   64.493   18.432   57.942   19.994 6.550690 27.19369 
1 1 1  -31  -15   12 o   68.297   14.291   64.591   21.656   65.248   28.817   63.738   32.825   64.717   18.499   62.196   20.155 2.521172 27.35732 
1 1 1  -31  -15   13 o   58.998   19.074   57.703   29.408   57.703   29.408   0.0000   0.0000   58.998   19.074  ?   ?  0.000000 19.07388 
1 1 1  -31  -15   14 o   27.788   13.183 -15.4714   22.605 -15.4714   22.605   0.0000   0.0000   27.788   13.183  ?   ?  0.000000 13.18343 
1 1 1  -31  -15   15 o  113.562   8.8434  163.051   22.841   0.0000   0.0000  163.051   22.841  ?   ?   113.562   8.8434 0.000000 8.843371 
1 1 1  -31  -15   16 o   65.001   10.886   56.985   15.648   0.0000   0.0000   56.985   15.648  ?   ?    65.001   10.886 0.000000 10.88554 
1 1 1  -31  -15   17 o   46.515   12.108   31.189   13.034   0.0000   0.0000   31.189   13.034  ?   ?    46.515   12.108 0.000000 12.10765 
1 1 1  -31  -15   18 f   41.250   12.109   25.265   12.199   0.0000   0.0000   25.265   12.199  ?   ?    41.250   12.109 0.000000 12.10949 
1 1 1  -31  -15   19 o   37.609   12.434   21.679   12.465   0.0000   0.0000   21.679   12.465  ?   ?    37.609   12.434 0.000000 12.43441 
1 1 1  -31  -15   20 o   45.038   12.164   31.178   12.852   0.0000   0.0000   31.178   12.852  ?   ?    45.038   12.164 0.000000 12.16432 
1 1 1  -31  -14    1 o   49.619   14.095   30.260   16.782   66.704   32.961   17.506   19.499   72.068   19.487   41.865   15.424 30.20305 24.85237 
1 1 1  -31  -14    2 o   21.843   10.314 -14.7687   13.534 -10.1011   16.308 -25.0991   24.261   26.325   12.044   29.242   13.809 -2.917000 18.32334 
1 1 1  -31  -14    3 o  170.477   9.1638  341.520   35.682  352.411   49.980  330.199   50.957  171.195   12.828  165.228   13.573 5.967957 18.67578 
1 1 1  -31  -14    4 o  116.145   14.035  165.698   36.613  165.698   36.613   0.0000   0.0000  116.145   14.035  ?   ?  0.000000 14.03533 
1 1 1  -31  -14    5 o   65.498   13.772   54.037   20.022   32.877   27.247   78.874   29.520   52.227   18.359   77.938   17.002 -25.71092 25.02201 
1 1 1  -31  -14    6 o  115.492   14.845  168.067   38.395   0.0000   0.0000  168.067   38.395  ?   ?   115.492   14.845 0.000000 14.84472 
1 1 1  -31  -14    7 o  120.640   14.668  184.937   39.733   0.0000   0.0000  184.937   39.733  ?   ?   120.640   14.668 0.000000 14.66790 
1 1 1  -31  -14    8 o   97.070   14.596  121.519   31.476   0.0000   0.0000  121.519   31.476  ?   ?    97.070   14.596 0.000000 14.59601 
1 1 1  -31  -14    9 o   89.848   16.994  110.047   33.720   0.0000   0.0000  110.047   33.720  ?   ?    89.848   16.994 0.000000 16.99362 
1 1 1  -31  -14   10 o   91.720   11.769  106.420   24.177  110.177   32.806  101.955   35.768   89.463   16.607   83.714   19.066 5.748749 25.28479 
1 1 1  -31  -14   11 o  136.833   10.055  231.675   31.320  239.911   42.933  222.306   45.791  134.624   14.121  127.164   16.066 7.460114 21.38949 
1 1 1  -31  -14   12 o   43.053   15.375   24.661   19.173   28.509   25.415   19.577   29.209   45.975   17.470   42.995   17.901 2.980171 25.01326 
1 1 1  -31  -14   13 o   30.018   13.982 -10.8462   23.456 -10.8462   23.456   0.0000   0.0000   30.018   13.982  ?   ?  0.000000 13.98231 
1 1 1  -31  -14   14 o   44.809   17.676   29.126   26.759   29.126   26.759   0.0000   0.0000   44.809   17.676  ?   ?  0.000000 17.67634 
1 1 1  -31  -14   15 o   27.569   10.352   8.3864   8.8620 -21.1619   25.317   12.512   9.4605   28.114   13.504   31.418   10.832 -3.304068 17.31159 
1 1 1  -31  -14   16 f   30.198   11.695   10.237   11.538   0.0000   0.0000   10.237   11.538  ?   ?    30.198   11.695 0.000000 11.69533 
1 1 1  -31  -14   17 o   23.105   10.160   0.2765   10.401   0.0000   0.0000   0.2765   10.401  ?   ?    23.105   10.160 0.000000 10.15975 
1 1 1  -31  -14   18 o   31.862   11.309   13.652   10.358   0.0000   0.0000   13.652   10.358  ?   ?    31.862   11.309 0.000000 11.30875 
1 1 1  -31  -14   19 o   55.115   11.513   43.683   14.077   0.0000   0.0000   43.683   14.077  ?   ?    55.115   11.513 0.000000 11.51312 
1 1 1  -31  -14   20 o   66.248   10.571   61.401   15.515   0.0000   0.0000   61.401   15.515  ?   ?    66.248   10.571 0.000000 10.57124 
1 1 1  -31  -13    1 o  125.118   8.9299  183.234   25.445  193.120   39.119  175.984   33.500  126.754   13.679  121.526   12.189 5.227318 18.32175 
1 1 1  -31  -13    2 o   97.281   10.972  112.722   24.043  118.403   38.152  108.979   30.967   96.960   17.821   94.215   14.827 2.745369 23.18209 
1 1 1  -31  -13    3 o   50.935   17.660   30.045   25.162   30.045   25.162   0.0000   0.0000   50.935   17.660  ?   ?  0.000000 17.65989 
1 1 1  -31  -13    4 o   87.551   11.373   92.385   22.288  120.885   30.737   60.781   32.367   99.244   13.890   68.155   19.644 31.08858 24.05816 
1 1 1  -31  -13    5 o   58.879   17.255   44.669   24.787   0.0000   0.0000   44.669   24.787  ?   ?    58.879   17.255 0.000000 17.25468 
1 1 1  -31  -13    6 o   61.137   14.205   47.621   19.528   62.515   26.525   29.995   28.855   69.080   16.892   50.988   18.767 18.09222 25.24997 
1 1 1  -31  -13    7 o   64.576   14.260   53.594   20.545   49.035   28.493   58.532   29.652   60.356   18.684   65.565   18.772 -5.208622 26.48578 
1 1 1  -31  -13    8 o   56.365   18.676   42.774   28.117   0.0000   0.0000   42.774   28.117  ?   ?    56.365   18.676 0.000000 18.67639 
1 1 1  -31  -13    9 o   84.033   16.397   94.774   30.453   0.0000   0.0000   94.774   30.453  ?   ?    84.033   16.397 0.000000 16.39686 
1 1 1  -31  -13   10 o  101.453   11.236  128.347   25.695   93.115   35.169  168.690   37.633   80.046   19.376  113.257   14.852 -33.21104 24.41325 
1 1 1  -31  -13   11 o   60.680   15.738   51.199   22.074   51.065   31.419   51.328   31.021   58.327   19.748   58.514   19.623 -0.1872635 27.83973 
1 1 1  -31  -13   12 o   32.971   13.962   6.0489   18.241   10.592   24.957   0.8391   26.726   38.360   16.291   35.883   16.004 2.477268 22.83732 
1 1 1  -31  -13   13 o   34.497   14.289   9.8624   18.473   22.512   24.750  -6.0493   27.758   42.651   16.944   33.976   15.607 8.675316 23.03647 
1 1 1  -31  -13   14 o   48.431   18.184   35.915   27.346   35.915   27.346   0.0000   0.0000   48.431   18.184  ?   ?  0.000000 18.18412 
1 1 1  -31  -13   15 o  115.228   17.288  203.114   44.259  203.114   44.259   0.0000   0.0000  115.228   17.288  ?   ?  0.000000 17.28786 
1 1 1  -31  -13   16 o   11.910   6.0054 -23.2871   7.6481   0.0000   0.0000 -23.2871   7.6481  ?   ?    11.910   6.0054 0.000000 6.005422 
1 1 1  -31  -13   17 o   35.667   12.011   17.398   11.621   0.0000   0.0000   17.398   11.621  ?   ?    35.667   12.011 0.000000 12.01072 
1 1 1  -31  -13   18 o   33.467   11.508   15.283   10.676   0.0000   0.0000   15.283   10.676  ?   ?    33.467   11.508 0.000000 11.50767 
1 1 1  -31  -13   19 o   67.637   9.4399   60.736   14.239   0.0000   0.0000   60.736   14.239  ?   ?    67.637   9.4399 0.000000 9.439900 
1 1 1  -31  -13   20 o   30.148   11.640   11.653   11.405   0.0000   0.0000   11.653   11.405  ?   ?    30.148   11.640 0.000000 11.64046 
1 1 1  -31  -12    1 o  204.776   9.0647  489.148   42.448  578.249   64.035  419.306   56.693  220.875   12.700  187.694   13.261 33.18105 18.36175 
1 1 1  -31  -12    2 o  120.981   15.769  179.112   42.695  179.112   42.695   0.0000   0.0000  120.981   15.769  ?   ?  0.000000 15.76912 
1 1 1  -31  -12    3 o   88.194   12.412   93.965   24.402   92.321   37.081   95.221   32.408   84.562   19.523   87.051   16.849 -2.489189 25.78826 
1 1 1  -31  -12    4 o   74.286   12.706   67.543   20.861   41.625   28.420   97.822   30.718   57.828   18.755   88.460   15.724 -30.63235 24.47454 
1 1 1  -31  -12    5 o   62.644   13.913   49.243   19.459   60.420   26.455   36.066   28.724   68.448   16.950   54.579   18.872 13.86921 25.36587 
1 1 1  -31  -12    6 o   52.774   14.797   35.394   18.619   70.888   25.039  -8.5094   27.848   74.641   15.151   35.881   16.144 38.75925 22.14050 
1 1 1  -31  -12    7 o  116.704   9.9410  163.283   26.343  173.326   36.550  152.428   38.002  117.975   13.773  109.364   15.599 8.610703 20.80968 
1 1 1  -31  -12    8 o   66.706   20.354   62.480   33.964   0.0000   0.0000   62.480   33.964  ?   ?    66.706   20.354 0.000000 20.35370 
1 1 1  -31  -12    9 o   78.410   19.551   86.986   35.020   0.0000   0.0000   86.986   35.020  ?   ?    78.410   19.551 0.000000 19.55061 
1 1 1  -31  -12   10 o   38.389   16.873   2.3506   28.662   0.0000   0.0000   2.3506   28.662  ?   ?    38.389   16.873 0.000000 16.87338 
1 1 1  -31  -12   11 f   45.278   14.835   27.006   17.758   40.778   22.315   3.2212   29.326   54.118   16.495   38.578   17.008 15.54017 23.69287 
1 1 1  -31  -12   12 o  103.983   10.715  135.432   25.176  153.437   33.984  113.531   37.480  107.559   14.123   87.381   19.233 20.17777 23.86162 
1 1 1  -31  -12   13 o   58.412   15.833   49.035   21.727   10.012   30.931   87.040   30.525   40.266   17.618   76.605   17.733 -36.33891 24.99714 
1 1 1  -31  -12   14 o   17.033   8.5706 -42.4472   15.142 -66.6912   20.476 -13.1904   22.494   18.529   9.3976   28.800   13.505 -10.27080 16.45308 
1 1 1  -31  -12   15 o   39.314   16.683   15.807   26.135   15.807   26.135   0.0000   0.0000   39.314   16.683  ?   ?  0.000000 16.68266 
1 1 1  -31  -12   16 o   21.424   10.658 -41.6031   20.539 -41.6031   20.539   0.0000   0.0000   21.424   10.658  ?   ?  0.000000 10.65791 
1 1 1  -31  -12   17 o   27.253   11.085   6.3262   10.862   0.0000   0.0000   6.3262   10.862  ?   ?    27.253   11.085 0.000000 11.08489 
1 1 1  -31  -12   18 o   31.872   12.024   12.690   11.988   0.0000   0.0000   12.690   11.988  ?   ?    31.872   12.024 0.000000 12.02419 
1 1 1  -31  -12   19 o   23.062   9.9377   2.0053   9.5353   0.0000   0.0000   2.0053   9.5353  ?   ?    23.062   9.9377 0.000000 9.937742 
1 1 1  -31  -12   20 o   45.189   11.805   29.847   12.362   0.0000   0.0000   29.847   12.362  ?   ?    45.189   11.805 0.000000 11.80543 
1 1 1  -31  -11    1 o   41.651   17.870   1.3102   30.580   1.3102   30.580   0.0000   0.0000   41.651   17.870  ?   ?  0.000000 17.87011 
1 1 1  -31  -11    2 o  103.743   9.3672  126.511   22.038  125.164   35.049  127.391   28.341  101.026   15.639  103.228   12.212 -2.202148 19.84218 
1 1 1  -31  -11    3 o   48.183   13.963   28.423   16.313   48.007   32.588   21.876   18.844   62.151   20.078   44.228   15.285 17.92237 25.23398 
1 1 1  -31  -11    4 o   63.075   18.685   50.738   28.937   0.0000   0.0000   50.738   28.937  ?   ?    63.075   18.685 0.000000 18.68542 
1 1 1  -31  -11    5 f  121.587   9.7916  175.080   27.062  141.951   37.255  212.089   39.375  106.728   15.695  132.262   13.161 -25.53371 20.48274 
1 1 1  -31  -11    6 o  126.641   9.6170  190.340   27.711  199.984   38.552  180.029   39.860  127.863   13.349  120.439   14.744 7.424385 19.88891 
1 1 1  -31  -11    7 o   60.173   14.030   46.148   18.995   76.002   26.054   12.275   27.753   77.027   15.294   42.702   17.583 34.32470 23.30445 
1 1 1  -31  -11    8 o   84.036   12.316   87.639   23.022   83.175   30.137   93.893   35.675   79.186   17.103   82.908   19.155 -3.721428 25.67929 
1 1 1  -31  -11    9 o   65.379   18.477   59.114   28.914   0.0000   0.0000   59.114   28.914  ?   ?    65.379   18.477 0.000000 18.47730 
1 1 1  -31  -11   10 o   55.761   19.692   42.772   31.373   0.0000   0.0000   42.772   31.373  ?   ?    55.761   19.692 0.000000 19.69166 
1 1 1  -31  -11   11 f   99.566   10.780  122.944   24.214  141.908   31.769   96.650   37.406  104.877   13.528   80.711   20.252 24.16539 24.35511 
1 1 1  -31  -11   12 o   43.329   15.032   24.288   18.232   13.094   22.597   45.165   30.860   38.744   15.901   55.446   19.534 -16.70148 25.18759 
1 1 1  -31  -11   13 f   24.776   11.773 -17.4059   18.165 -21.7428   25.148 -12.6747   26.267   29.001   13.801   31.821   14.813 -2.819962 20.24575 
1 1 1  -31  -11   14 o  101.160   11.625  132.492   26.470  154.107   36.284  107.900   38.702  104.724   15.588   81.322   20.708 23.40150 25.91893 
1 1 1  -31  -11   15 o   36.963   16.015   9.6643   25.033   9.6643   25.033   0.0000   0.0000   36.963   16.015  ?   ?  0.000000 16.01504 
1 1 1  -31  -11   16 o   43.917   18.273   26.210   30.408   26.210   30.408   0.0000   0.0000   43.917   18.273  ?   ?  0.000000 18.27339 
1 1 1  -31  -11   17 o   57.964   9.3044   43.109   11.945   55.000   28.450   40.564   13.162   56.461   18.789   55.219   10.785 1.242268 21.66423 
1 1 1  -31  -11   18 o   64.433   10.715   55.563   15.272   0.0000   0.0000   55.563   15.272  ?   ?    64.433   10.715 0.000000 10.71550 
1 1 1  -31  -11   19 o   62.354   10.960   53.210   15.095   0.0000   0.0000   53.210   15.095  ?   ?    62.354   10.960 0.000000 10.95983 
1 1 1  -31  -11   20 o   41.065   12.160   24.773   12.257   0.0000   0.0000   24.773   12.257  ?   ?    41.065   12.160 0.000000 12.16012 
1 1 1  -31  -10    1 o   47.995   11.830   28.090   12.931   3.9257   28.743   34.222   14.479   41.457   17.539   52.947   12.183 -11.49035 21.35520 
1 1 1  -31  -10    2 o  126.727   9.3967  188.175   27.104  243.372   43.795  153.908   34.507  142.641   13.556  113.170   13.571 29.47143 19.18172 
1 1 1  -31  -10    3 o  195.722   12.253  454.646   54.703   0.0000   0.0000  454.646   54.703  ?   ?   195.722   12.253 0.000000 12.25343 
1 1 1  -31  -10    4 o   44.131   14.972   22.268   18.058   41.272   31.316   12.801   22.103   58.369   19.716   40.686   16.060 17.68338 25.42970 
1 1 1  -31  -10    5 o  185.859   9.2154  405.945   39.142  474.526   57.551  346.915   53.393  198.836   12.692  169.138   13.893 29.69794 18.81731 
1 1 1  -31  -10    6 o   37.784   14.291   13.531   16.961   22.332   22.569   2.1109   25.709   45.439   16.619   38.070   16.360 7.368977 23.32015 
1 1 1  -31  -10    7 o   94.770   11.330  108.978   24.127  110.285   31.966  107.248   36.780   93.216   15.503   90.185   18.414 3.030800 24.07088 
1 1 1  -31  -10    8 o  146.814   9.5945  257.325   32.115  286.579   43.782  223.254   47.250  152.807   12.611  132.233   15.906 20.57375 20.29836 
1 1 1  -31  -10    9 o   42.162   14.582   21.264   17.150   22.427   20.905   18.870   29.989   44.025   16.011   45.698   18.480 -1.672291 24.45107 
1 1 1  -31  -10   10 o   93.074   17.964  118.395   36.942   0.0000   0.0000  118.395   36.942  ?   ?    93.074   17.964 0.000000 17.96436 
1 1 1  -31  -10   11 o   59.715   19.847   51.637   31.747   0.0000   0.0000   51.637   31.747  ?   ?    59.715   19.847 0.000000 19.84731 
1 1 1  -31  -10   12 o   72.120   13.895   68.758   22.140   57.486   29.519   83.252   33.473   62.445   18.959   75.048   19.336 -12.60292 27.08049 
1 1 1  -31  -10   13 o   83.793   12.551   91.294   23.368   99.846   31.333   80.577   35.077   83.910   16.874   71.633   20.387 12.27768 26.46488 
1 1 1  -31  -10   14 o   84.720   13.007   95.278   24.456   60.090   33.141  137.350   36.238   60.741   20.281   97.912   16.746 -37.17106 26.30093 
1 1 1  -31  -10   15 o   67.039   15.164   64.290   22.757   42.243   30.366   92.534   34.370   51.658   19.209   75.678   19.642 -24.01950 27.47367 
1 1 1  -31  -10   16 o   47.471   18.213   34.369   27.796   34.369   27.796   0.0000   0.0000   47.471   18.213  ?   ?  0.000000 18.21331 
1 1 1  -31  -10   17 o   36.792   16.475   6.5240   28.622   6.5240   28.622   0.0000   0.0000   36.792   16.475  ?   ?  0.000000 16.47538 
1 1 1  -31  -10   18 o   62.025   10.463   50.946   14.349   0.0000   0.0000   50.946   14.349  ?   ?    62.025   10.463 0.000000 10.46320 
1 1 1  -31  -10   19 o   53.437   11.480   39.685   13.644   0.0000   0.0000   39.685   13.644  ?   ?    53.437   11.480 0.000000 11.47996 
1 1 1  -31   -9    1 o   66.625   10.756   53.090   15.869   35.951   24.955   64.726   20.562   54.904   17.554   73.198   12.715 -18.29370 21.67474 
1 1 1  -31   -9    2 o   97.230   12.338  113.007   26.882   0.0000   0.0000  113.007   26.882  ?   ?    97.230   12.338 0.000000 12.33778 
1 1 1  -31   -9    3 o  101.762   9.9524  122.160   22.921  153.478   39.048  105.697   28.312  112.062   15.624   93.422   13.620 18.64008 20.72743 
1 1 1  -31   -9    4 o  161.909   9.0634  306.988   33.506  356.388   51.621  271.023   44.045  172.528   13.151  150.462   12.894 22.06583 18.41710 
1 1 1  -31   -9    5 o  119.261   9.9838  168.305   27.045  215.235   42.266  135.765   35.194  133.038   14.071  104.921   15.064 28.11628 20.61345 
1 1 1  -31   -9    6 o   56.497   15.476   40.491   20.632   55.248   28.338   23.844   30.098   65.183   18.247   49.182   18.931 16.00042 26.29324 
1 1 1  -31   -9    7 o   46.195   15.173   25.940   18.571   26.508   24.157   25.119   29.038   48.026   17.245   48.955   18.657 -0.9284096 25.40606 
1 1 1  -31   -9    8 o  133.514   9.6328  212.727   29.285  202.202   38.992  226.347   44.356  127.762   13.518  134.404   14.632 -6.642166 19.92039 
1 1 1  -31   -9    9 o   72.154   12.787   65.484   20.377   64.095   25.833   67.771   33.149   69.515   16.466   69.746   19.809 -0.2304306 25.75877 
1 1 1  -31   -9   10 o   66.644   20.002   63.312   32.991   0.0000   0.0000   63.312   32.991  ?   ?    66.644   20.002 0.000000 20.00213 
1 1 1  -31   -9   11 o   64.312   19.988   60.209   32.571   0.0000   0.0000   60.209   32.571  ?   ?    64.312   19.988 0.000000 19.98760 
1 1 1  -31   -9   12 o   42.212   17.630   14.642   28.460   0.0000   0.0000   14.642   28.460  ?   ?    42.212   17.630 0.000000 17.63009 
1 1 1  -31   -9   13 o   86.500   12.450   96.624   23.977   85.945   31.982  110.330   36.232   76.486   18.454   86.722   18.770 -10.23569 26.32250 
1 1 1  -31   -9   14 o   65.999   13.927   59.219   20.408   58.605   26.043   60.196   32.852   62.834   17.457   61.310   20.182 1.523193 26.68450 
1 1 1  -31   -9   15 o   32.057   13.844   4.3869   18.583   12.359   24.194  -7.0824   29.020   38.084   16.101   34.296   15.827 3.787411 22.57771 
1 1 1  -31   -9   16 o   41.973   15.624   23.858   20.098   8.1590   26.373   45.607   31.041   37.086   16.247   52.855   19.463 -15.76917 25.35298 
1 1 1  -31   -9   17 f   40.777   16.992   19.596   26.346   19.596   26.346   0.0000   0.0000   40.777   16.992  ?   ?  0.000000 16.99154 
1 1 1  -31   -9   18 o   62.894   19.802   71.281   31.863   71.281   31.863   0.0000   0.0000   62.894   19.802  ?   ?  0.000000 19.80238 
1 1 1  -31   -9   19 o   25.818   12.655 -32.0551   25.402   0.0000   0.0000 -32.0551   25.402  ?   ?    25.818   12.655 0.000000 12.65452 
1 1 1  -31   -9   20 o   14.145   6.8679 -10.6493   6.9960   0.0000   0.0000 -10.6493   6.9960  ?   ?    14.145   6.8679 0.000000 6.867883 
1 1 1  -31   -8    2 o  176.969   8.5635  364.465   34.638  403.370   50.521  329.951   47.583  184.890   11.984  166.923   12.526 17.96724 17.33558 
1 1 1  -31   -8    3 o   43.016   13.477   21.882   14.775   57.484   32.187   12.376   16.631   67.431   19.635   37.315   14.143 30.11580 24.19827 
1 1 1  -31   -8    4 o  169.414   9.0360  335.773   34.966  379.450   53.546  303.301   46.170  178.133   13.206  159.397   12.741 18.73598 18.35058 
1 1 1  -31   -8    5 o  202.435   9.5201  481.360   44.056  495.828   63.080  467.582   61.558  202.918   13.640  196.977   13.718 5.941605 19.34484 
1 1 1  -31   -8    6 o  161.109   10.004  307.132   36.766  343.651   54.530  276.693   49.783  167.783   14.314  150.235   14.640 17.54762 20.47469 
1 1 1  -31   -8    7 o  213.437   9.2159  537.843   44.986  572.367   63.428  502.898   63.814  217.305   12.789  202.738   13.813 14.56764 18.82433 
1 1 1  -31   -8    8 o   75.823   11.825   70.734   19.883  105.598   25.730   19.054   31.327   92.642   12.429   46.996   18.930 45.64582 22.64503 
1 1 1  -31   -8    9 o  155.793   9.1086  288.958   32.389  284.372   45.348  293.735   46.276  151.523   13.186  153.966   13.239 -2.442520 18.68586 
1 1 1  -31   -8   10 o   58.987   13.917   45.127   18.513   49.115   23.448   38.528   30.163   60.490   16.470   54.285   19.295 6.205013 25.36833 
1 1 1  -31   -8   11 o  125.541   15.577  206.410   43.869   0.0000   0.0000  206.410   43.869  ?   ?   125.541   15.577 0.000000 15.57708 
1 1 1  -31   -8   12 o  187.993   14.615  459.702   62.492   0.0000   0.0000  459.702   62.492  ?   ?   187.993   14.615 0.000000 14.61524 
1 1 1  -31   -8   13 o  136.181   10.164  228.851   31.503  237.906   43.314  218.682   45.902  134.395   14.277  126.572   16.190 7.822693 21.58565 
1 1 1  -31   -8   14 o   79.931   13.224   84.515   23.385   64.084   31.426  109.866   35.006   64.155   19.579   86.468   18.235 -22.31247 26.75545 
1 1 1  -31   -8   15 o   81.800   13.726   90.461   24.828   97.543   34.691   83.025   35.549   79.186   19.291   71.117   20.613 8.068665 28.23209 
1 1 1  -31   -8   16 o   87.545   13.388  103.658   26.017   97.344   36.683  110.048   36.905   76.790   20.468   83.081   19.681 -6.290794 28.39505 
1 1 1  -31   -8   17 o   51.677   19.546   43.974   31.725   43.974   31.725   0.0000   0.0000   51.677   19.546  ?   ?  0.000000 19.54584 
1 1 1  -31   -8   18 o   33.612   15.495  -2.8950   27.709  -2.8950   27.709   0.0000   0.0000   33.612   15.495  ?   ?  0.000000 15.49528 
1 1 1  -31   -8   20 o   51.041   11.713   36.382   13.414   0.0000   0.0000   36.382   13.414  ?   ?    51.041   11.713 0.000000 11.71306 
1 1 1  -31   -7    1 o   79.729   15.397   77.832   27.123   77.832   27.123   0.0000   0.0000   79.729   15.397  ?   ?  0.000000 15.39731 
1 1 1  -31   -7    2 o  156.829   8.4662  286.198   30.325  306.987   44.519  268.203   41.420  161.198   12.136  150.631   12.096 10.56773 17.13529 
1 1 1  -31   -7    3 o  144.845   8.4950  244.569   28.084  249.037   41.281  240.719   38.317  144.755   12.564  142.588   11.829 2.166916 17.25626 
1 1 1  -31   -7    4 o   53.905   12.686   35.762   15.415   10.340   31.648   43.668   17.650   45.196   18.710   59.517   13.274 -14.32128 22.94014 
1 1 1  -31   -7    5 o   56.074   13.268   38.996   16.787   56.915   32.595   32.527   19.585   66.543   19.861   51.364   15.410 15.17866 25.13811 
1 1 1  -31   -7    6 o  167.206   9.4094  329.350   35.922  377.091   53.047  288.918   48.818  176.709   13.190  154.083   13.972 22.62552 19.21475 
1 1 1  -31   -7    7 o  134.983   9.7622  216.294   30.004  250.535   41.495  178.778   43.435  143.649   12.733  119.034   16.349 24.61483 20.72215 
1 1 1  -31   -7    8 o   32.497   13.298   5.9716   15.748   2.2562   19.401   13.149   26.966   33.505   14.301   42.733   17.434 -9.227966 22.54904 
1 1 1  -31   -7    9 o   54.837   14.871   38.923   19.161   27.876   25.524   53.190   29.005   48.637   17.691   62.740   18.737 -14.10323 25.76915 
1 1 1  -31   -7   10 o   57.730   13.669   42.990   17.808   60.162   22.803   16.143   28.511   67.841   15.056   43.963   17.930 23.87781 23.41278 
1 1 1  -31   -7   11 o   44.135   17.849   18.154   27.978   0.0000   0.0000   18.154   27.978  ?   ?    44.135   17.849 0.000000 17.84924 
1 1 1  -31   -7   12 o   76.866   18.775   84.335   32.794   0.0000   0.0000   84.335   32.794  ?   ?    76.866   18.775 0.000000 18.77471 
1 1 1  -31   -7   13 o  117.782   15.879  187.562   41.784   0.0000   0.0000  187.562   41.784  ?   ?   117.782   15.879 0.000000 15.87916 
1 1 1  -31   -7   14 o   44.546   15.407   26.462   19.145   20.900   25.034   34.298   29.715   42.815   17.031   49.759   18.894 -6.943909 25.43718 
1 1 1  -31   -7   15 o   43.438   14.681   25.521   17.363   41.904   21.597  -4.4128   29.194   53.802   16.192   35.401   16.165 18.40100 22.87977 
1 1 1  -31   -7   16 o   51.704   15.968   38.952   20.826   18.283   28.003   64.533   31.153   41.746   17.466   63.236   19.530 -21.48984 26.20068 
1 1 1  -31   -7   17 f   37.403   14.925   15.739   19.283   14.091   25.879   17.796   28.915   38.990   16.575   41.277   17.533 -2.286808 24.12753 
1 1 1  -31   -7   18 o   47.437   18.381   35.807   28.513   35.807   28.513   0.0000   0.0000   47.437   18.381  ?   ?  0.000000 18.38144 
1 1 1  -31   -7   19 o   45.358   18.299   32.995   29.325   32.995   29.325   0.0000   0.0000   45.358   18.299  ?   ?  0.000000 18.29883 
1 1 1  -31   -7   20 o   20.968   9.4924  -3.0028   9.8001   0.0000   0.0000  -3.0028   9.8001  ?   ?    20.968   9.4924 0.000000 9.492375 
1 1 1  -31   -6    1 o   64.136   16.624   50.917   24.641   50.917   24.641   0.0000   0.0000   64.136   16.624  ?   ?  0.000000 16.62395 
1 1 1  -31   -6    3 o  120.600   8.5783  169.799   23.561  178.115   35.715  163.391   31.351  122.153   12.951  117.338   11.816 4.815376 17.53132 
1 1 1  -31   -6    4 o  162.277   8.5854  307.312   31.825  309.261   46.386  305.578   43.745  161.132   12.659  160.480   11.977 0.6520844 17.42712 
1 1 1  -31   -6    5 o   46.759   13.828   26.706   15.859   28.152   30.975   26.193   18.463   51.957   19.385   46.876   15.109 5.080360 24.57776 
1 1 1  -31   -6    6 o  179.001   9.3269  376.979   38.141  372.043   53.512  382.076   54.376  175.446   13.406  177.783   13.442 -2.337402 18.98441 
1 1 1  -31   -6    7 o  198.266   9.1849  463.500   41.633  520.081   59.600  409.580   58.182  207.549   12.586  183.030   13.972 24.51949 18.80472 
1 1 1  -31   -6    8 o  146.103   9.4719  253.424   31.554  272.653   43.633  232.344   45.685  149.444   12.861  136.522   14.836 12.92221 19.63419 
1 1 1  -31   -6    9 o  139.291   9.3719  231.220   29.752  270.358   40.420  184.940   43.953  148.945   11.938  119.902   16.422 29.04279 20.30202 
1 1 1  -31   -6   10 o  125.205   9.9077  188.719   28.206  184.057   38.891  193.891   40.968  120.584   14.350  123.460   14.768 -2.876625 20.59158 
1 1 1  -31   -6   11 o  143.903   13.576  261.394   44.255   0.0000   0.0000  261.394   44.255  ?   ?   143.903   13.576 0.000000 13.57552 
1 1 1  -31   -6   12 o  110.443   15.865  161.838   39.016   0.0000   0.0000  161.838   39.016  ?   ?   110.443   15.865 0.000000 15.86463 
1 1 1  -31   -6   13 o   62.280   19.358   57.417   30.551   0.0000   0.0000   57.417   30.551  ?   ?    62.280   19.358 0.000000 19.35812 
1 1 1  -31   -6   14 o  117.614   14.663  184.952   38.679   0.0000   0.0000  184.952   38.679  ?   ?   117.614   14.663 0.000000 14.66338 
1 1 1  -31   -6   15 f   47.204   14.779   30.788   17.773   44.861   22.948   9.6973   28.094   55.527   16.686   39.251   16.986 16.27560 23.81094 
1 1 1  -31   -6   16 f   29.922   13.227  -0.0433   17.850 -20.2314   25.295   19.981   25.193   29.240   13.894   41.837   16.931 -12.59671 21.90181 
1 1 1  -31   -6   17 o   72.725   20.608   88.760   35.918   88.760   35.918   0.0000   0.0000   72.725   20.608  ?   ?  0.000000 20.60753 
1 1 1  -31   -6   18 o   48.552   16.103   35.799   20.901   42.769   28.005   27.035   31.403   51.074   18.537   44.395   18.529 6.679054 26.20961 
1 1 1  -31   -6   20 o   43.282   12.802   26.702   13.591   0.0000   0.0000   26.702   13.591  ?   ?    43.282   12.802 0.000000 12.80178 
1 1 1  -31   -5    1 o  137.602   12.910  224.216   40.248  224.216   40.248   0.0000   0.0000  137.602   12.910  ?   ?  0.000000 12.90996 
1 1 1  -31   -5    2 f  236.044   13.190  658.816   71.090  658.816   71.090   0.0000   0.0000  236.044   13.190  ?   ?  0.000000 13.19000 
1 1 1  -31   -5    3 o  139.086   8.5688  225.520   27.189  252.924   40.030  202.051   37.045  146.165   12.054  130.359   12.551 15.80592 17.40169 
1 1 1  -31   -5    4 o  120.634   11.995  173.276   32.732   0.0000   0.0000  173.276   32.732  ?   ?   120.634   11.995 0.000000 11.99467 
1 1 1  -31   -5    5 o  176.095   8.8202  362.809   35.493  374.571   52.464  352.882   48.196  176.845   13.033  172.026   12.303 4.818604 17.92209 
1 1 1  -31   -5    6 o  140.390   8.8615  231.576   28.374  243.323   42.589  222.201   38.048  141.832   13.252  135.963   12.341 5.869110 18.10868 
1 1 1  -31   -5    7 o  154.869   9.0143  282.723   31.865  286.044   46.608  279.809   43.664  153.271   13.399  152.069   12.639 1.202271 18.41991 
1 1 1  -31   -5    8 o  108.176   10.144  140.008   24.863  108.198   35.010  172.376   35.316   91.371   17.349  118.477   13.228 -27.10634 21.81651 
1 1 1  -31   -5    9 o   27.799   13.206 -24.4478   22.827   0.0000   0.0000 -24.4478   22.827  ?   ?    27.799   13.206 0.000000 13.20568 
1 1 1  -31   -5   10 o   69.713   12.388   60.925   19.073   75.546   24.762   39.598   29.906   76.633   14.629   55.168   19.246 21.46505 24.17420 
1 1 1  -31   -5   11 o   66.938   16.484   60.293   25.124   60.293   25.124   0.0000   0.0000   66.938   16.484  ?   ?  0.000000 16.48388 
1 1 1  -31   -5   12 o  113.526   10.142  157.305   26.117  137.720   35.180  181.351   38.982  102.216   15.499  118.209   14.702 -15.99226 21.36270 
1 1 1  -31   -5   13 f   77.014   18.678   85.485   32.633   0.0000   0.0000   85.485   32.633  ?   ?    77.014   18.678 0.000000 18.67815 
1 1 1  -31   -5   14 o  103.220   16.677  147.829   38.118   0.0000   0.0000  147.829   38.118  ?   ?   103.220   16.677 0.000000 16.67726 
1 1 1  -31   -5   15 o   27.091   12.264  -4.9749   16.360 -17.1648   21.855   10.560   24.673   27.791   13.119   38.229   16.215 -10.43813 20.85751 
1 1 1  -31   -5   16 o   29.743   12.855   2.4341   16.048  -7.4071   20.251   19.046   26.311   29.180   13.377   41.959   17.182 -12.77931 21.77493 
1 1 1  -31   -5   17 o   43.463   15.525   25.976   19.551 -14.2544   27.312   68.264   28.001   31.610   14.841   66.615   17.939 -35.00469 23.28230 
1 1 1  -31   -5   18 o   48.292   16.264   35.189   21.310   8.7974   31.339   57.886   29.063   38.783   17.312   58.946   18.953 -20.16315 25.66970 
1 1 1  -31   -5   19 o   50.587   18.887   43.344   29.414   43.344   29.414   0.0000   0.0000   50.587   18.887  ?   ?  0.000000 18.88684 
1 1 1  -31   -5   20 o   27.817   13.213 -15.6380   22.837 -15.6380   22.837   0.0000   0.0000   27.817   13.213  ?   ?  0.000000 13.21259 
1 1 1  -31   -4    1 o  221.841   13.017  580.068   65.906  580.068   65.906   0.0000   0.0000  221.841   13.017  ?   ?  0.000000 13.01652 
1 1 1  -31   -4    2 o  184.712   12.678  402.995   53.358  402.995   53.358   0.0000   0.0000  184.712   12.678  ?   ?  0.000000 12.67793 
1 1 1  -31   -4    4 o  169.209   8.7265  334.143   33.736  345.625   50.142  324.647   45.601  170.310   12.940  165.426   12.108 4.884384 17.72146 
1 1 1  -31   -4    5 o  199.788   8.9302  466.921   40.797  569.988   60.042  378.522   55.605  219.041   12.003  177.362   13.784 41.67888 18.27765 
1 1 1  -31   -4    6 f  164.676   8.8281  318.216   33.205  372.585   49.313  273.116   44.913  176.370   12.273  150.395   13.159 25.97498 17.99441 
1 1 1  -31   -4    7 o  118.434   9.3408  166.002   25.155  196.958   37.527  140.742   33.899  127.249   13.049  106.809   14.196 20.44012 19.28207 
1 1 1  -31   -4    8 o  121.479   9.2518  175.048   25.571  185.176   37.946  166.624   34.610  122.564   13.742  116.521   13.188 6.043289 19.04645 
1 1 1  -31   -4    9 o   96.073   9.6871  110.657   21.044  125.126   32.894  100.632   27.381   99.450   14.885   89.630   13.765 9.820190 20.27426 
1 1 1  -31   -4   10 o  102.260   9.4437  125.479   21.889  143.872   31.699  108.716   30.262  107.418   13.146   92.215   14.817 15.20235 19.80808 
1 1 1  -31   -4   11 o   40.204   14.357   18.679   16.719   8.2057   23.030   30.350   24.311   37.885   15.844   49.145   17.336 -11.26037 23.48534 
1 1 1  -31   -4   12 o   35.587   13.176   13.621   14.259   28.599   19.198  -4.8059   21.294   46.969   15.427   31.595   14.175 15.37402 20.95009 
1 1 1  -31   -4   13 o  114.884   14.434  172.408   37.177   0.0000   0.0000  172.408   37.177  ?   ?   114.884   14.434 0.000000 14.43389 
1 1 1  -31   -4   14 f   40.738   16.037   17.852   21.986   0.0000   0.0000   17.852   21.986  ?   ?    40.738   16.037 0.000000 16.03730 
1 1 1  -31   -4   15 o   54.816   18.981   44.700   29.062   0.0000   0.0000   44.700   29.062  ?   ?    54.816   18.981 0.000000 18.98078 
1 1 1  -31   -4   16 o   43.456   16.345   24.260   22.116   24.260   22.116   0.0000   0.0000   43.456   16.345  ?   ?  0.000000 16.34510 
1 1 1  -31   -4   17 f   51.013   15.594   37.623   19.925   42.126   27.524   32.666   28.882   52.325   18.447   47.763   18.502 4.561680 26.12702 
1 1 1  -31   -4   18 o   43.173   17.679   24.079   27.858   0.0000   0.0000   24.079   27.858  ?   ?    43.173   17.679 0.000000 17.67939 
1 1 1  -31   -4   19 o   50.224   16.585   39.174   22.177   85.177   32.272  -1.9893   30.528   71.390   19.273   35.361   16.288 36.02868 25.23406 
1 1 1  -31   -4   20 o   37.780   16.358   12.574   26.082   12.574   26.082   0.0000   0.0000   37.780   16.358  ?   ?  0.000000 16.35803 
1 1 1  -31   -3    1 f   93.946   14.796  106.682   30.814  106.682   30.814   0.0000   0.0000   93.946   14.796  ?   ?  0.000000 14.79640 
1 1 1  -31   -3    2 o  170.170   12.749  342.363   49.373  342.363   49.373   0.0000   0.0000  170.170   12.749  ?   ?  0.000000 12.74889 
1 1 1  -31   -3    3 o  209.215   13.179  519.322   62.886  519.322   62.886   0.0000   0.0000  209.215   13.179  ?   ?  0.000000 13.17861 
1 1 1  -31   -3    4 o  143.934   8.7949  242.085   28.881  260.100   43.251  227.588   38.799  147.630   12.910  138.255   12.372 9.375107 17.88110 
1 1 1  -31   -3    5 o  170.480   8.7796  339.997   34.196  383.600   50.809  303.889   46.236  179.330   12.436  159.358   12.763 19.97214 17.81981 
1 1 1  -31   -3    6 o  108.713   9.2899  139.547   22.930  176.787   35.424  112.690   30.083  120.876   12.987   95.756   14.128 25.11938 19.19059 
1 1 1  -31   -3    7 o   58.455   11.969   42.196   15.499   33.319   26.119   47.021   19.256   52.547   18.002   61.138   14.036 -8.590500 22.82743 
1 1 1  -31   -3    8 o   47.610   13.583   28.401   15.551   15.903   24.457   36.884   20.149   42.828   16.898   53.780   15.498 -10.95198 22.92879 
1 1 1  -31   -3    9 f  140.758   8.9636  234.988   28.774  262.427   43.227  213.159   38.556  146.126   13.041  131.672   12.940 14.45372 18.37165 
1 1 1  -31   -3   10 o   40.214   13.391   19.430   14.450   21.485   22.582   18.006   18.804   44.249   16.543   40.838   15.129 3.411331 22.41759 
1 1 1  -31   -3   11 f  139.540   9.1611  233.093   29.143  242.079   42.772  225.306   39.816  138.756   13.622  134.269   13.102 4.487427 18.90024 
1 1 1  -31   -3   12 o   67.008   11.475   56.370   16.993   31.164   24.374   80.209   23.704   49.195   17.358   78.960   13.585 -29.76466 22.04220 
1 1 1  -31   -3   13 o   95.750   9.8621  112.273   21.338  100.906   30.871  122.672   29.527   86.315   16.196   97.490   13.580 -11.17501 21.13604 
1 1 1  -31   -3   16 o   42.053   15.144   22.799   18.645   6.5854   25.526   41.344   27.299   37.137   16.131   52.909   18.392 -15.77250 24.46324 
1 1 1  -31   -3   17 o   34.830   15.517   1.8564   25.044   0.0000   0.0000   1.8564   25.044  ?   ?    34.830   15.517 0.000000 15.51657 
1 1 1  -31   -3   18 o   37.073   14.685   15.620   18.537   6.9428   25.775   24.915   26.679   36.413   16.003   43.515   17.489 -7.101852 23.70617 
1 1 1  -31   -3   19 o   38.806   15.323   18.547   20.127   41.870   29.810  -0.9906   27.284   50.667   18.994   34.408   15.679 16.25915 24.62925 
1 1 1  -31   -2    1 o  130.722   13.130  202.671   38.816  202.671   38.816   0.0000   0.0000  130.722   13.130  ?   ?  0.000000 13.13042 
1 1 1  -31   -2    2 f  177.074   12.961  370.967   52.248  370.967   52.248   0.0000   0.0000  177.074   12.961  ?   ?  0.000000 12.96079 
1 1 1  -31   -2    3 o  122.611   13.763  180.233   38.018  180.233   38.018   0.0000   0.0000  122.611   13.763  ?   ?  0.000000 13.76316 
1 1 1  -31   -2    4 o  169.530   8.7480  335.492   33.883  303.521   49.977  362.688   46.094  159.074   13.843  175.133   11.545 -16.05956 18.02527 
1 1 1  -31   -2    5 o  210.534   9.0132  518.718   43.400  521.908   63.346  515.896   59.582  208.680   13.311  207.968   12.556 0.7116547 18.29835 
1 1 1  -31   -2    6 o   60.321   12.472   44.897   16.677   67.625   27.048   30.958   21.182   72.876   16.567   50.402   16.178 22.47371 23.15609 
1 1 1  -31   -2    7 o   74.255   10.751   66.590   17.768   95.927   28.984   48.926   22.490   87.585   14.973   61.898   15.798 25.68708 21.76660 
1 1 1  -31   -2    8 o   35.868   13.321   12.806   14.595   42.597   23.597  -5.6509   18.574   57.446   16.836   29.783   13.309 27.66355 21.46099 
1 1 1  -31   -2    9 o   51.756   12.464   33.725   14.611   30.295   24.944   35.516   18.027   50.021   17.567   52.690   14.479 -2.669727 22.76533 
1 1 1  -31   -2   10 o   79.574   11.481   77.944   20.339  115.684   32.791   54.344   25.931   94.753   15.641   63.726   17.307 31.02736 23.32738 
1 1 1  -31   -2   11 o  118.117   9.3116  167.461   25.010  161.072   36.785  172.953   34.105  112.259   14.643  117.734   12.844 -5.474709 19.47783 
1 1 1  -31   -2   12 o  100.901   9.5615  123.380   21.853  135.891   31.715  112.071   30.153  103.108   13.761   92.902   14.643 10.20625 20.09393 
1 1 1  -31   -2   13 o   79.024   10.606   77.491   18.729   71.535   27.156   82.894   25.864   71.992   16.768   79.106   14.806 -7.114006 22.36951 
1 1 1  -31   -2   15 f   59.557   16.403   50.081   23.105   0.0000   0.0000   50.081   23.105  ?   ?    59.557   16.403 0.000000 16.40277 
1 1 1  -31   -2   16 o   16.659   8.2745 -27.6154   12.189   0.0000   0.0000 -27.6154   12.189  ?   ?    16.659   8.2745 0.000000 8.274549 
1 1 1  -31   -2   17 o   52.940   13.445   38.464   16.346   36.041   24.324   40.459   22.073   49.551   17.352   52.493   16.476 -2.942287 23.92746 
1 1 1  -31   -2   18 o   84.590   12.777   95.920   24.006   81.054   33.737  111.166   34.165   69.892   20.027   85.390   18.020 -15.49834 26.94116 
1 1 1  -31   -2   19 o   25.309   12.433 -38.0997   24.954 -38.0997   24.954   0.0000   0.0000   25.309   12.433  ?   ?  0.000000 12.43297 
1 1 1  -31   -1    1 o  247.474   13.467  722.682   76.114  722.682   76.114   0.0000   0.0000  247.474   13.467  ?   ?  0.000000 13.46712 
1 1 1  -31   -1    2 o  140.053   13.269  233.197   42.094  233.197   42.094   0.0000   0.0000  140.053   13.269  ?   ?  0.000000 13.26894 
1 1 1  -31   -1    3 o   64.283   17.944   51.738   27.447   51.738   27.447   0.0000   0.0000   64.283   17.944  ?   ?  0.000000 17.94407 
1 1 1  -31   -1    4 o  103.397   14.812  130.366   34.107  130.366   34.107   0.0000   0.0000  103.397   14.812  ?   ?  0.000000 14.81166 
1 1 1  -31   -1    5 o   93.881   9.7689  104.372   20.717   92.859   32.117  112.576   27.112   85.848   16.921   96.580   12.541 -10.73164 21.06208 
1 1 1  -31   -1    6 o  153.666   8.7976  277.177   30.862  293.412   45.824  263.699   41.751  156.040   12.926  148.167   12.406 7.873611 17.91591 
1 1 1  -31   -1    7 o  126.328   9.0202  188.316   25.951  173.310   38.985  200.256   34.775  118.436   14.672  128.960   11.897 -10.52492 18.88931 
1 1 1  -31   -1    8 f  159.477   8.8716  300.231   32.306  312.702   47.705  289.667   43.906  160.072   13.115  154.455   12.507 5.617538 18.12275 
1 1 1  -31   -1    9 o   39.672   13.801   18.023   15.373   39.929   26.756   7.2263   18.783   55.622   18.209   35.255   14.486 20.36724 23.26801 
1 1 1  -31   -1   10 o  165.859   9.2107  327.581   34.884  369.261   52.097  293.707   46.967  172.751   13.256  153.809   13.455 18.94136 18.88865 
1 1 1  -31   -1   11 o  101.680   10.110  125.334   23.255  146.709   36.323  110.487   30.272  106.596   15.302   92.680   14.741 13.91573 21.24762 
1 1 1  -31   -1   12 o   58.924   12.166   44.224   15.890   73.173   23.434   19.588   21.618   75.092   14.132   42.320   16.105 32.77224 21.42595 
1 1 1  -31   -1   13 o   66.344   16.712   60.815   25.400   60.815   25.400   0.0000   0.0000   66.344   16.712  ?   ?  0.000000 16.71153 
1 1 1  -31   -1   14 o   75.648   15.307   77.242   25.634   0.0000   0.0000   77.242   25.634  ?   ?    75.648   15.307 0.000000 15.30741 
1 1 1  -31   -1   15 o   34.324   13.966   9.4378   17.250   0.0000   0.0000   9.4378   17.250  ?   ?    34.324   13.966 0.000000 13.96610 
1 1 1  -31   -1   16 o   59.437   16.321   50.451   22.914   0.0000   0.0000   50.451   22.914  ?   ?    59.437   16.321 0.000000 16.32110 
1 1 1  -31   -1   17 o   76.985   11.619   76.871   19.868   46.221   30.819   98.668   25.990   54.330   19.482   85.544   13.716 -31.21411 23.82613 
1 1 1  -31   -1   18 o   30.358   12.323   7.7189   13.392 -50.5180   22.508   39.629   16.661   21.915   10.943   53.421   13.578 -31.50643 17.43869 
1 1 1  -31   -1   19 f   26.612   11.783  -0.7876   14.222   11.432   24.731  -6.8254   17.385   37.689   16.118   26.896   12.353 10.79254 20.30764 
1 1 1  -31    0    1 f  212.969   13.042  534.956   63.369  534.956   63.369   0.0000   0.0000  212.969   13.042  ?   ?  0.000000 13.04205 
1 1 1  -31    0    2 o  272.794   13.972  882.953   87.084  882.953   87.084   0.0000   0.0000  272.794   13.972  ?   ?  0.000000 13.97184 
1 1 1  -31    0    3 o   79.697   16.571   79.071   29.287   79.071   29.287   0.0000   0.0000   79.697   16.571  ?   ?  0.000000 16.57123 
1 1 1  -31    0    4 o   75.129   17.188   71.237   28.960   71.237   28.960   0.0000   0.0000   75.129   17.188  ?   ?  0.000000 17.18831 
1 1 1  -31    0    5 o  122.219   8.9304  175.427   24.849  221.227   38.352  142.290   32.622  135.871   12.451  108.344   13.421 27.52642 18.30717 
1 1 1  -31    0    6 o  108.996   8.9976  140.046   22.282  148.341   34.823  134.295   28.994  110.067   14.126  105.508   12.213 4.558449 18.67357 
1 1 1  -31    0    7 o   92.596   9.2210  101.749   19.314   65.302   30.790  125.394   24.799   70.488   18.735  102.300   10.734 -31.81192 21.59223 
1 1 1  -31    0    8 o   96.728   9.5348  111.540   20.868  129.158   32.115   98.665   27.454  101.968   14.117   89.030   13.906 12.93805 19.81585 
1 1 1  -31    0    9 o   55.231   12.870   38.516   15.991   40.950   24.964   36.821   20.825   56.116   17.508   53.480   15.854 2.635910 23.61901 
1 1 1  -31    0   10 o   75.216   14.618   72.559   24.297   0.0000   0.0000   72.559   24.297  ?   ?    75.216   14.618 0.000000 14.61761 
1 1 1  -31    0   11 o   42.470   13.349   22.581   14.486  -3.3112   25.469   34.962   17.612   35.246   15.678   51.836   14.338 -16.59018 21.24573 
1 1 1  -31    0   12 o   97.678   15.654  125.477   33.869  125.477   33.869   0.0000   0.0000   97.678   15.654  ?   ?  0.000000 15.65408 
1 1 1  -31    0   13 o   91.325   10.177  102.411   20.944  113.063   31.512   93.983   28.032   92.311   15.436   84.287   15.060 8.024506 21.56558 
1 1 1  -31    0   14 o   32.096   12.488   9.5496   13.202 -14.5425   21.570   23.980   16.693   28.648   13.366   43.212   14.393 -14.56352 19.64160 
1 1 1  -31    0   15 o   38.964   14.785   17.037   18.187   0.0000   0.0000   17.037   18.187  ?   ?    38.964   14.785 0.000000 14.78508 
1 1 1  -31    0   17 o   18.591   9.0741 -20.8397   12.661   0.0000   0.0000 -20.8397   12.661  ?   ?    18.591   9.0741 0.000000 9.074075 
1 1 1  -31    0   18 o   38.454   13.550   19.077   14.848   1.0209   24.231   29.934   18.789   34.086   15.219   46.053   15.267 -11.96666 21.55691 
1 1 1  -31    1    1 o  223.594   13.188  590.265   67.299  590.265   67.299   0.0000   0.0000  223.594   13.188  ?   ?  0.000000 13.18814 
1 1 1  -31    1    2 o  129.725   13.441  200.807   39.392  200.807   39.392   0.0000   0.0000  129.725   13.441  ?   ?  0.000000 13.44067 
1 1 1  -31    1    3 o  116.012   13.929  162.087   36.305  162.087   36.305   0.0000   0.0000  116.012   13.929  ?   ?  0.000000 13.92932 
1 1 1  -31    1    4 o   47.025   17.184   23.098   24.123   23.098   24.123   0.0000   0.0000   47.025   17.184  ?   ?  0.000000 17.18400 
1 1 1  -31    1    5 o  129.009   8.6978  195.178   25.573  188.817   39.034  199.962   33.849  124.740   13.885  129.503   11.522 -4.763054 18.04306 
1 1 1  -31    1    6 o   72.482   10.664   63.294   17.190   41.258   27.498   77.429   22.023   57.390   18.434   79.667   12.467 -22.27629 22.25427 
1 1 1  -31    1    7 o   32.654   12.230   10.051   12.354  -9.8342   21.843   19.403   14.980   31.188   14.140   40.783   13.635 -9.594204 19.64324 
1 1 1  -31    1    8 o   50.658   12.845   32.242   14.936   49.490   24.425   21.940   18.877   61.665   16.817   43.672   15.286 17.99321 22.72663 
1 1 1  -31    1    9 o  122.863   9.1418  179.456   25.564  190.231   38.291  170.791   34.337  123.844   13.717  117.779   12.930 6.064293 18.85026 
1 1 1  -31    1   10 o   13.970   7.0070 -27.6225   9.7227 -10.5658   17.851 -34.8171   11.593   27.231   12.511   14.909   7.5014 12.32163 14.58749 
1 1 1  -31    1   11 o   48.322   13.817   30.086   16.074   44.950   27.116   22.032   19.959   57.591   18.285   43.408   15.664 14.18327 24.07707 
1 1 1  -31    1   12 o   70.934   12.017   63.417   18.845   84.897   30.907   50.706   23.775   78.668   17.581   61.049   16.568 17.61924 24.15777 
1 1 1  -31    1   13 o   24.115   11.114  -8.8184   14.242   0.0000   0.0000  -8.8184   14.242  ?   ?    24.115   11.114 0.000000 11.11426 
1 1 1  -31    1   14 f   31.144   13.155   4.1234   16.128   0.0000   0.0000   4.1234   16.128  ?   ?    31.144   13.155 0.000000 13.15533 
1 1 1  -31    1   15 o   51.902   12.994   35.590   15.424   27.436   22.818   42.451   20.930   46.062   16.730   55.380   15.744 -9.318508 22.97354 
1 1 1  -31    1   16 o   65.768   16.135   61.238   24.141   0.0000   0.0000   61.238   24.141  ?   ?    65.768   16.135 0.000000 16.13527 
1 1 1  -31    1   17 o   32.710   13.683   7.2168   17.185   0.0000   0.0000   7.2168   17.185  ?   ?    32.710   13.683 0.000000 13.68342 
1 1 1  -31    1   18 o   34.830   13.104   13.889   14.218   30.962   22.116   1.8620   18.562   46.794   16.532   31.137   13.635 15.65751 21.42995 
1 1 1  -31    2    1 o   50.845   17.611   28.720   25.020   28.720   25.020   0.0000   0.0000   50.845   17.611  ?   ?  0.000000 17.61121 
1 1 1  -31    2    2 o  286.736   14.259  978.793   93.436  978.793   93.436   0.0000   0.0000  286.736   14.259  ?   ?  0.000000 14.25931 
1 1 1  -31    2    3 o   81.137   16.590   82.156   29.817   82.156   29.817   0.0000   0.0000   81.137   16.590  ?   ?  0.000000 16.59048 
1 1 1  -31    2    4 o   28.152   13.020 -14.8071   19.794 -14.8071   19.794   0.0000   0.0000   28.152   13.020  ?   ?  0.000000 13.02026 
1 1 1  -31    2    5 o   71.122   10.614   60.806   16.777   88.587   27.878   45.031   21.007   84.515   14.935   59.828   15.268 24.68714 21.35798 
1 1 1  -31    2    6 f   87.207   9.6184   90.441   18.910  122.755   30.299   69.824   24.202  100.159   13.543   74.707   14.655 25.45192 19.95433 
1 1 1  -31    2    7 o  111.394   8.9031  146.628   22.546  159.523   35.023  137.501   29.464  114.001   13.674  106.419   12.304 7.581772 18.39436 
1 1 1  -31    2    8 o   75.536   10.269   68.899   17.322   73.127   27.928   66.256   22.082   75.075   16.662   72.662   13.761 2.413322 21.60993 
1 1 1  -31    2    9 o  119.745   9.0991  170.497   24.791  130.883   37.124  202.380   33.305  100.660   16.671  129.266   11.354 -28.60655 20.17025 
1 1 1  -31    2   10 o   59.655   12.976   45.206   17.239   63.038   28.574   35.001   21.616   68.235   18.008   51.973   16.303 16.26213 24.29109 
1 1 1  -31    2   11 o  101.820   16.361  136.166   36.896  136.166   36.896   0.0000   0.0000  101.820   16.361  ?   ?  0.000000 16.36096 
1 1 1  -31    2   12 o   45.360   13.272   26.477   14.675   25.018   23.900   27.359   18.593   45.913   17.047   46.207   15.182 -0.2944336 22.82768 
1 1 1  -31    2   13 o  132.060   12.978  220.573   38.784   0.0000   0.0000  220.573   38.784  ?   ?   132.060   12.978 0.000000 12.97837 
1 1 1  -31    2   14 o   73.293   10.869   67.072   17.710   64.624   25.898   69.222   24.272   68.372   16.675   71.840   15.213 -3.468040 22.57134 
1 1 1  -31    2   15 o   58.849   12.705   45.311   16.638   19.984   26.060   62.740   21.618   43.239   17.317   68.542   14.224 -25.30365 22.41005 
1 1 1  -31    2   16 o   22.277   10.420 -10.4760   13.250   0.0000   0.0000 -10.4760   13.250  ?   ?    22.277   10.420 0.000000 10.42016 
1 1 1  -31    2   17 o   65.766   15.635   61.175   23.225   0.0000   0.0000   61.175   23.225  ?   ?    65.766   15.635 0.000000 15.63514 
1 1 1  -31    2   18 o   57.967   15.860   48.241   21.682   0.0000   0.0000   48.241   21.682  ?   ?    57.967   15.860 0.000000 15.85961 
1 1 1  -31    3    2 o  110.126   14.054  146.182   34.674  146.182   34.674   0.0000   0.0000  110.126   14.054  ?   ?  0.000000 14.05431 
1 1 1  -31    3    3 o  163.213   12.924  317.840   47.963  317.840   47.963   0.0000   0.0000  163.213   12.924  ?   ?  0.000000 12.92443 
1 1 1  -31    3    4 o   42.344   17.081   12.052   25.546   12.052   25.546   0.0000   0.0000   42.344   17.081  ?   ?  0.000000 17.08058 
1 1 1  -31    3    5 o  165.229   8.5986  319.750   32.458  349.117   48.482  295.895   43.695  170.703   12.475  157.229   12.219 13.47446 17.46211 
1 1 1  -31    3    6 o   75.283   9.7837   67.781   16.486   88.361   27.784   56.598   20.481   84.074   14.964   67.377   13.727 16.69789 20.30626 
1 1 1  -31    3    7 o   59.211   11.064   42.964   14.466   72.502   25.442   28.852   17.586   75.649   15.199   48.171   14.635 27.47778 21.09962 
1 1 1  -31    3    8 o  160.568   8.8202  304.498   32.342  356.325   48.431  262.784   43.450  171.320   12.416  146.567   13.069 24.75339 18.02600 
1 1 1  -31    3    9 o   99.491   9.1423  118.082   20.618   87.612   32.506  138.593   26.670   81.168   17.947  106.932   11.038 -25.76321 21.06968 
1 1 1  -31    3   10 o   52.823   18.484   35.481   27.598   35.481   27.598   0.0000   0.0000   52.823   18.484  ?   ?  0.000000 18.48365 
1 1 1  -31    3   11 o   73.773   11.217   67.401   18.374   40.670   28.062   87.463   24.310   55.174   18.664   83.131   13.197 -27.95640 22.85814 
1 1 1  -31    3   12 o   45.839   15.331   26.722   18.937   0.0000   0.0000   26.722   18.937  ?   ?    45.839   15.331 0.000000 15.33086 
1 1 1  -31    3   13 o   15.596   7.7886 -29.3511   11.421 -20.6169   20.954 -33.0421   13.622   26.781   12.702   17.311   8.6230 9.470217 15.35243 
1 1 1  -31    3   14 o   90.538   10.001  100.637   20.412  119.716   30.092   84.377   27.781   95.905   14.108   79.007   15.890 16.89801 21.24902 
1 1 1  -31    3   15 o   67.230   11.695   57.825   17.370   54.010   25.383   61.186   23.821   61.416   17.297   66.476   15.855 -5.060184 23.46369 
1 1 1  -31    3   16 o   77.517   11.118   76.293   19.192   93.402   30.170   64.663   24.874   81.290   16.747   67.645   16.245 13.64498 23.33198 
1 1 1  -31    3   17 o   64.495   15.539   58.453   22.702   0.0000   0.0000   58.453   22.702  ?   ?    64.495   15.539 0.000000 15.53944 
1 1 1  -31    4    1 o  128.909   13.393  198.343   39.002  198.343   39.002   0.0000   0.0000  128.909   13.393  ?   ?  0.000000 13.39283 
1 1 1  -31    4    2 o  219.414   13.481  573.487   67.483  573.487   67.483   0.0000   0.0000  219.414   13.481  ?   ?  0.000000 13.48132 
1 1 1  -31    4    3 o   94.344   14.949  109.195   31.254  109.195   31.254   0.0000   0.0000   94.344   14.949  ?   ?  0.000000 14.94857 
1 1 1  -31    4    4 o  140.806   13.128  238.439   41.888  238.439   41.888   0.0000   0.0000  140.806   13.128  ?   ?  0.000000 13.12823 
1 1 1  -31    4    5 f   44.447   12.586   24.268   13.403   50.346   23.416   11.561   16.346   62.936   16.151   36.384   13.965 26.55204 21.35097 
1 1 1  -31    4    6 o   51.752   11.627   33.095   13.457   29.838   23.490   34.685   16.418   50.043   17.074   52.621   13.534 -2.578213 21.78727 
1 1 1  -31    4    7 o   30.450   11.603   8.1703   11.231   14.576   21.182   5.6649   13.247   40.597   15.812   30.424   12.290 10.17258 20.02623 
1 1 1  -31    4    8 o   37.417   11.834   16.781   11.368   17.364   25.214   16.632   12.736   43.746   17.189   37.727   12.572 6.019051 21.29538 
1 1 1  -31    4    9 o  100.949   15.134  129.561   33.944  129.561   33.944   0.0000   0.0000  100.949   15.134  ?   ?  0.000000 15.13370 
1 1 1  -31    4   10 o   41.918   13.698   21.541   15.144  -2.4959   25.432   34.745   18.850   35.640   15.770   51.751   15.013 -16.11134 21.77363 
1 1 1  -31    4   11 o  121.629   13.147  185.439   36.075   0.0000   0.0000  185.439   36.075  ?   ?   121.629   13.147 0.000000 13.14674 
1 1 1  -31    4   12 o  121.455   9.6439  178.257   26.631  188.046   40.632  170.885   35.261  120.554   15.028  116.131   13.496 4.423729 20.19834 
1 1 1  -31    4   13 o   66.172   12.160   55.609   17.766   35.224   27.322   70.541   23.385   51.670   18.364   73.402   14.412 -21.73250 23.34381 
1 1 1  -31    4   14 o   58.767   13.469   45.390   17.756   43.903   26.648   46.577   23.813   55.852   18.165   57.839   16.902 -1.987614 24.81180 
1 1 1  -31    4   15 o   58.681   13.013   45.391   17.046   45.582   26.710   45.260   22.142   56.133   18.180   56.838   16.205 -0.7058029 24.35398 
1 1 1  -31    4   16 o   46.220   15.300   28.959   18.871   0.0000   0.0000   28.959   18.871  ?   ?    46.220   15.300 0.000000 15.29983 
1 1 1  -31    4   17 o   44.888   15.173   27.078   18.547   0.0000   0.0000   27.078   18.547  ?   ?    44.888   15.173 0.000000 15.17342 
1 1 1  -31    5    1 o   48.125   17.262   24.640   24.197   24.640   24.197   0.0000   0.0000   48.125   17.262  ?   ?  0.000000 17.26187 
1 1 1  -31    5    2 o  213.926   13.195  545.214   64.393  545.214   64.393   0.0000   0.0000  213.926   13.195  ?   ?  0.000000 13.19461 
1 1 1  -31    5    3 o  103.907   14.297  131.495   33.154  131.495   33.154   0.0000   0.0000  103.907   14.297  ?   ?  0.000000 14.29734 
1 1 1  -31    5    4 o   37.862   15.382   8.6251   20.885   8.6251   20.885   0.0000   0.0000   37.862   15.382  ?   ?  0.000000 15.38154 
1 1 1  -31    5    5 o  136.244   8.6302  217.963   26.816  224.126   40.418  213.117   35.841  136.090   13.118  133.325   11.850 2.765091 17.67737 
1 1 1  -31    5    6 o  109.043   9.1416  140.667   22.642  155.076   36.178  131.390   29.029  112.073   14.415  104.011   12.420 8.061752 19.02727 
1 1 1  -31    5    7 o   68.758   10.640   57.393   16.230   91.803   26.576   36.928   20.495   85.837   13.987   53.855   15.664 31.98237 21.00007 
1 1 1  -31    5    8 o  152.642   13.958  288.277   48.303  288.277   48.303   0.0000   0.0000  152.642   13.958  ?   ?  0.000000 13.95830 
1 1 1  -31    5    9 o   44.945   12.403   25.414   13.195   41.718   23.400   17.812   15.978   56.381   16.828   39.657   14.049 16.72430 21.92112 
1 1 1  -31    5   10 o  103.904   12.290  133.646   28.708   0.0000   0.0000  133.646   28.708  ?   ?   103.904   12.290 0.000000 12.29013 
1 1 1  -31    5   11 o  101.686   9.8560  125.143   22.688  107.837   33.921  139.151   30.518   89.795   17.103  105.374   12.902 -15.57878 21.42378 
1 1 1  -31    5   12 o   59.277   12.976   45.165   17.142   56.774   26.338   36.632   22.580   64.311   17.432   52.475   16.689 11.83559 24.13271 
1 1 1  -31    5   13 o  115.158   10.094  161.682   26.378  164.902   39.763  159.151   35.252  111.557   16.006  111.170   14.153 0.3869553 21.36579 
1 1 1  -31    5   14 o  108.455   15.655  157.223   37.797  157.223   37.797   0.0000   0.0000  108.455   15.655  ?   ?  0.000000 15.65503 
1 1 1  -31    5   15 o   31.012   12.844   5.9549   14.923   5.8587   24.400   6.0124   18.862   36.795   15.876   33.662   14.223 3.132969 21.31576 
1 1 1  -31    5   16 o   29.634   12.479   4.1679   14.440   20.337   21.636  -8.8201   19.391   41.729   16.054   28.379   13.039 13.35030 20.68197 
1 1 1  -31    6    1 o  126.697   13.386  192.343   38.293  192.343   38.293   0.0000   0.0000  126.697   13.386  ?   ?  0.000000 13.38644 
1 1 1  -31    6    2 o  109.872   13.961  146.133   34.371  146.133   34.371   0.0000   0.0000  109.872   13.961  ?   ?  0.000000 13.96102 
1 1 1  -31    6    3 o  227.399   13.403  619.791   69.562  619.791   69.562   0.0000   0.0000  227.399   13.403  ?   ?  0.000000 13.40334 
1 1 1  -31    6    4 o  113.647   14.541  158.284   37.018  158.284   37.018   0.0000   0.0000  113.647   14.541  ?   ?  0.000000 14.54143 
1 1 1  -31    6    5 o   92.500   9.2503  101.403   19.353  131.195   30.726   81.811   24.916  103.706   13.224   81.316   13.863 22.39021 19.15893 
1 1 1  -31    6    6 o   33.687   12.702   10.560   13.373   75.077   25.530 -13.8369   15.699   77.176   14.970   24.350   11.374 52.82536 18.80118 
1 1 1  -31    6    7 o   97.681   14.718  119.531   31.935  119.531   31.935   0.0000   0.0000   97.681   14.718  ?   ?  0.000000 14.71774 
1 1 1  -31    6    8 o   36.640   12.089   15.787   11.784   10.394   24.413   17.425   13.455   40.127   16.504   38.537   12.923 1.590614 20.96181 
1 1 1  -31    6    9 o   46.190   12.299   26.927   13.254   37.900   23.107   21.546   16.181   53.930   16.847   42.263   14.172 11.66726 22.01483 
1 1 1  -31    6   10 o   92.651   9.3305  103.212   19.548  112.602   31.552   97.362   24.903   93.426   15.258   88.284   12.667 5.141907 19.83111 
1 1 1  -31    6   11 f  115.652   9.5699  161.076   25.145  116.732   38.516  194.016   33.196   92.179   18.863  125.576   11.665 -33.39721 22.17819 
1 1 1  -31    6   12 o  131.166   9.5349  207.397   28.475  195.371   41.586  218.012   39.070  122.941   15.070  131.699   13.115 -8.757507 19.97781 
1 1 1  -31    6   13 o  123.091   13.800  194.097   38.272   0.0000   0.0000  194.097   38.272  ?   ?   123.091   13.800 0.000000 13.80045 
1 1 1  -31    6   14 o   23.179   10.825 -11.1992   14.205   9.5002   23.776 -22.6901   17.715   38.106   16.028   23.358   11.239 14.74774 19.57569 
1 1 1  -31    6   15 o   49.447   14.073   32.860   16.713   44.300   24.769   23.298   22.646   55.719   17.448   43.759   16.522 11.96067 24.02919 
1 1 1  -31    6   16 o   44.432   14.456   26.101   16.876   17.411   26.654   31.915   21.802   42.222   17.292   48.399   16.450 -6.177525 23.86663 
1 1 1  -31    7    1 o   38.166   15.510   8.3312   21.243   8.3312   21.243   0.0000   0.0000   38.166   15.510  ?   ?  0.000000 15.51005 
1 1 1  -31    7    2 o   61.818   17.007   48.190   24.853   48.190   24.853   0.0000   0.0000   61.818   17.007  ?   ?  0.000000 17.00652 
1 1 1  -31    7    3 o   47.892   16.732   25.998   22.610   25.998   22.610   0.0000   0.0000   47.892   16.732  ?   ?  0.000000 16.73214 
1 1 1  -31    7    4 o   60.712   17.031   47.000   24.661   47.000   24.661   0.0000   0.0000   60.712   17.031  ?   ?  0.000000 17.03118 
1 1 1  -31    7    5 o   29.573   10.975   8.2804   9.9027  -7.4737   19.980   13.411   11.402   30.468   13.695   34.714   11.894 -4.245155 18.13866 
1 1 1  -31    7    6 o  123.714   14.274  188.945   39.740  188.945   39.740   0.0000   0.0000  123.714   14.274  ?   ?  0.000000 14.27367 
1 1 1  -31    7    7 o   86.705   9.2158   89.697   18.038   81.605   28.846   94.892   23.114   79.470   16.378   88.180   11.724 -8.709732 20.14237 
1 1 1  -31    7    8 o   42.852   12.496   22.881   13.028   56.370   23.447   7.9233   15.670   65.809   15.752   33.421   13.414 32.38750 20.68934 
1 1 1  -31    7    9 o   34.826   12.362   13.361   12.377   32.383   25.315   7.3858   14.189   50.877   17.710   31.939   12.783 18.93807 21.84089 
1 1 1  -31    7   10 o   92.243   9.4474  102.451   19.696  107.073   31.471   99.476   25.252   90.753   15.695   89.213   12.706 1.539185 20.19328 
1 1 1  -31    7   11 o  120.305   9.2891  173.697   25.420  162.801   38.537  182.089   33.822  112.259   15.379  121.168   12.349 -8.909096 19.72293 
1 1 1  -31    7   12 o   71.432   12.152   64.349   19.187  104.190   31.113   39.897   24.375   88.773   15.871   54.359   17.345 34.41348 23.51024 
1 1 1  -31    7   13 o   24.764   11.366  -8.1863   14.680   0.0000   0.0000  -8.1863   14.680  ?   ?    24.764   11.366 0.000000 11.36590 
1 1 1  -31    7   14 o   30.819   12.130   8.2425   12.576   19.196   18.677  -0.8412   17.009   40.572   15.069   29.556   12.994 11.01573 19.89792 
1 1 1  -31    7   15 o   20.334   9.5767 -10.9666   11.527 -41.7357   16.412   18.990   16.194   18.517   9.2606   39.560   14.130 -21.04387 16.89388 
1 1 1  -31    8    1 o  150.377   12.818  270.194   43.768  270.194   43.768   0.0000   0.0000  150.377   12.818  ?   ?  0.000000 12.81842 
1 1 1  -31    8    2 o   95.010   14.555  110.778   30.693  110.778   30.693   0.0000   0.0000   95.010   14.555  ?   ?  0.000000 14.55513 
1 1 1  -31    8    3 o   61.082   16.866   47.418   24.393   47.418   24.393   0.0000   0.0000   61.082   16.866  ?   ?  0.000000 16.86594 
1 1 1  -31    8    4 o  114.328   8.7351  153.886   22.721  152.394   34.663  155.010   30.084  111.608   13.845  113.571   11.723 -1.962906 18.14149 
1 1 1  -31    8    5 o  135.819   13.231  224.553   40.675  224.553   40.675   0.0000   0.0000  135.819   13.231  ?   ?  0.000000 13.23141 
1 1 1  -31    8    6 o   75.594   10.415   69.031   17.569   83.285   29.347   61.069   21.935   80.436   16.470   69.557   14.236 10.87917 21.76961 
1 1 1  -31    8    7 o  111.592   8.9846  147.868   22.790  176.551   34.867  126.472   30.114  119.908   12.886  101.075   13.320 18.83295 18.53330 
1 1 1  -31    8    8 o   91.666   12.074  103.416   24.755   0.0000   0.0000  103.416   24.755  ?   ?    91.666   12.074 0.000000 12.07366 
1 1 1  -31    8    9 o   28.437   11.405   5.4680   11.319   36.839   21.038  -7.3111   13.427   53.152   15.977   24.062   10.978 29.09023 19.38548 
1 1 1  -31    8   10 o   51.533   12.363   33.743   14.417   53.580   27.543   26.257   16.920   62.727   18.134   45.606   14.440 17.12096 23.18038 
1 1 1  -31    8   11 o   61.984   15.336   50.826   21.672   0.0000   0.0000   50.826   21.672  ?   ?    61.984   15.336 0.000000 15.33632 
1 1 1  -31    8   12 o   76.875   10.910   73.255   18.688   90.717   29.025   60.892   24.424   82.502   15.923   67.158   16.078 15.34381 22.62815 
1 1 1  -31    8   13 o   76.222   10.692   72.192   18.169   79.297   26.683   66.049   24.810   76.770   15.692   69.774   15.870 6.996552 22.31810 
1 1 1  -31    8   14 o   42.153   13.055   22.925   13.909   21.416   20.220   24.280   19.164   42.340   15.688   43.788   15.396 -1.447987 21.98070 
1 1 1  -31    8   15 o   39.789   13.208   19.914   14.061  -3.0127   22.596   34.405   17.963   32.796   14.666   50.567   14.652 -17.77119 20.73075 
1 1 1  -31    9    1 o  132.889   13.096  212.230   39.378  212.230   39.378   0.0000   0.0000  132.889   13.096  ?   ?  0.000000 13.09603 
1 1 1  -31    9    2 o   94.679   14.582  110.282   30.635  110.282   30.635   0.0000   0.0000   94.679   14.582  ?   ?  0.000000 14.58166 
1 1 1  -31    9    3 o   90.888   9.4615   97.955   19.425  106.838   31.552   92.532   24.651   92.595   15.405   87.163   12.711 5.432274 19.97232 
1 1 1  -31    9    4 o  189.127   8.6913  419.936   37.582  441.388   55.864  402.202   50.794  191.296   12.813  183.015   12.176 8.280838 17.67536 
1 1 1  -31    9    5 o  105.953   8.8359  132.767   21.266  127.120   32.949  136.800   27.842  101.033   14.653  106.405   11.602 -5.372520 18.68994 
1 1 1  -31    9    6 o   55.640   11.588   38.391   14.299   3.1206   25.582   54.418   17.245   38.129   16.351   66.452   11.750 -28.32296 20.13538 
1 1 1  -31    9    7 o   22.372   10.177  -6.1863   11.432   0.0000   0.0000  -6.1863   11.432  ?   ?    22.372   10.177 0.000000 10.17705 
1 1 1  -31    9    8 f   40.910   12.468   20.686   12.750   17.256   21.581   22.525   15.802   41.728   16.039   42.906   13.990 -1.177296 21.28310 
1 1 1  -31    9    9 o   49.133   12.225   30.558   13.713   8.4468   23.587   41.848   16.855   38.566   16.074   57.296   13.116 -18.72955 20.74637 
1 1 1  -31    9   10 o   14.925   7.5095 -34.7823   11.617   0.0000   0.0000 -34.7823   11.617  ?   ?    14.925   7.5095 0.000000 7.509516 
1 1 1  -31    9   11 o   52.233   12.815   35.078   15.227   38.761   24.370   32.720   19.503   53.848   17.359   50.009   15.454 3.839207 23.24171 
1 1 1  -31    9   12 o  110.882   9.8676  149.576   24.821  138.156   39.496  157.030   31.909  100.431   17.807  111.590   12.699 -11.15871 21.87129 
1 1 1  -31    9   13 f   40.737   13.490   20.837   14.670   24.853   24.062   18.461   18.508   45.420   17.057   40.240   14.990 5.179935 22.70737 
1 1 1  -31    9   14 o   36.255   12.937   15.259   13.573   27.602   21.785   7.4263   17.353   46.337   16.405   33.599   13.876 12.73851 21.48656 
1 1 1  -31   10    1 o   24.035   10.593  -2.8127   11.366  -2.1437   22.032  -3.0554   13.268   34.210   14.921   26.011   11.455 8.198786 18.81078 
1 1 1  -31   10    2 o   62.573   11.129   47.596   15.379   63.493   24.906   37.800   19.551   70.908   15.733   54.885   15.078 16.02246 21.79170 
1 1 1  -31   10    3 o   47.213   12.474   27.630   13.702   53.582   22.619   12.587   17.221   65.011   15.413   37.470   14.346 27.54035 21.05620 
1 1 1  -31   10    4 o   78.114   9.8208   73.056   17.199   79.870   27.138   68.482   22.233   79.457   15.455   74.215   13.568 5.241646 20.56587 
1 1 1  -31   10    5 o   50.315   16.835   31.048   22.836   31.048   22.836   0.0000   0.0000   50.315   16.835  ?   ?  0.000000 16.83540 
1 1 1  -31   10    6 o   49.665   14.145   31.241   16.879   0.0000   0.0000   31.241   16.879  ?   ?    49.665   14.145 0.000000 14.14495 
1 1 1  -31   10    7 f   98.873   9.3142  116.808   20.863  124.626   33.758  111.977   26.538   98.896   15.391   95.309   12.443 3.586937 19.79106 
1 1 1  -31   10    8 o   35.800   12.235   14.746   12.062  -1.6606   23.216   20.812   14.117   34.549   15.186   41.241   13.204 -6.691753 20.12376 
1 1 1  -31   10    9 o   40.179   14.700   17.738   17.660   0.0000   0.0000   17.738   17.660  ?   ?    40.179   14.700 0.000000 14.69964 
1 1 1  -31   10   10 o   29.236   12.275   3.1541   13.908   35.251   23.962 -13.1518   17.079   51.987   17.242   25.613   11.931 26.37390 20.96699 
1 1 1  -31   10   11 o  108.945   9.6672  143.694   23.893  153.054   38.544  137.853   30.450  107.716   16.103  104.528   12.986 3.187737 20.68669 
1 1 1  -31   10   12 o   20.676   9.7610 -12.2117   12.106  -5.6321   23.433 -14.6073   14.140   32.795   14.778   22.132   10.478 10.66275 18.11583 
1 1 1  -31   10   13 o   63.137   12.684   51.389   17.721   15.495   30.180   70.276   21.892   43.519   18.164   73.624   13.467 -30.10511 22.61173 
1 1 1  -31   11    1 o   62.725   10.930   47.708   15.146   69.428   24.199   33.719   19.420   74.657   14.663   52.081   15.276 22.57620 21.17383 
1 1 1  -31   11    2 o   24.020   10.432  -1.2130   10.674  -3.6855   18.606  -0.0003   13.031   30.732   13.548   27.187   11.665 3.544825 17.87798 
1 1 1  -31   11    3 o  135.058   13.167  221.764   40.250  221.764   40.250   0.0000   0.0000  135.058   13.167  ?   ?  0.000000 13.16713 
1 1 1  -31   11    4 o  101.538   15.240  129.272   34.381  129.272   34.381   0.0000   0.0000  101.538   15.240  ?   ?  0.000000 15.24015 
1 1 1  -31   11    5 o  113.768   11.836  157.135   30.419   0.0000   0.0000  157.135   30.419  ?   ?   113.768   11.836 0.000000 11.83619 
1 1 1  -31   11    6 o   83.657   9.8841   84.211   18.590   93.004   28.414   77.630   24.581   85.510   15.044   78.382   14.203 7.128403 20.68926 
1 1 1  -31   11    7 o   0.0000   0.0000 -38.3307   5.9632 -23.7244   14.635 -41.2383   6.5298   20.424   9.9206   0.0000   0.0000 20.42425 9.920618 
1 1 1  -31   11    8 o  110.667   9.1677  146.208   23.050  160.477   34.908  135.178   30.692  113.310   13.718  104.253   13.133 9.057129 18.99073 
1 1 1  -31   11    9 o   89.861   9.8139   97.571   19.889   76.965   30.557  112.715   26.197   75.366   17.945   95.351   12.269 -19.98428 21.73841 
1 1 1  -31   11   10 o  125.137   9.1417  187.862   26.044  171.010   37.787  203.112   35.945  115.521   14.594  127.803   12.425 -12.28150 19.16673 
1 1 1  -31   11   11 o   36.857   12.934   15.796   13.520   56.201   24.017  -2.9481   16.358   64.416   16.264   28.404   12.604 36.01184 20.57609 
1 1 1  -31   11   12 o   79.313   10.543   77.712   18.695   98.213   30.756   65.700   23.543   85.434   16.298   70.293   15.063 15.14107 22.19297 
1 1 1  -31   11   13 o   39.371   13.035   19.181   13.698   18.653   27.496   19.355   15.797   43.845   17.708   40.035   13.986 3.809769 22.56524 
1 1 1  -31   12    1 o  102.342   8.4606  123.183   19.672  125.420   31.396  121.738   25.242  101.174   13.904  100.825   11.104 0.3488235 17.79405 
1 1 1  -31   12    2 o   77.054   15.855   75.324   27.072   75.324   27.072   0.0000   0.0000   77.054   15.855  ?   ?  0.000000 15.85505 
1 1 1  -31   12    3 o   66.083   16.604   56.425   25.120   56.425   25.120   0.0000   0.0000   66.083   16.604  ?   ?  0.000000 16.60427 
1 1 1  -31   12    4 o   36.830   13.431   14.144   14.726   0.0000   0.0000   14.144   14.726  ?   ?    36.830   13.431 0.000000 13.43119 
1 1 1  -31   12    5 o   47.640   13.016   28.559   14.616   72.496   25.814   7.8287   17.732   75.148   15.499   34.888   14.173 40.25968 21.00246 
1 1 1  -31   12    6 o   52.908   12.257   35.186   14.574   34.998   25.865   35.273   17.641   52.724   17.918   52.511   14.280 0.2134666 22.91229 
1 1 1  -31   12    7 o  102.234   9.2885  124.883   21.532  102.918   34.625  138.733   27.494   88.177   17.744  106.729   11.414 -18.55157 21.09838 
1 1 1  -31   12    8 o  128.899   8.9135  197.840   26.177  172.814   41.066  214.967   33.973  115.901   15.873  132.946   11.253 -17.04463 19.45669 
1 1 1  -31   12    9 o   70.808   10.777   61.778   16.943   57.770   26.324   64.612   22.137   65.261   17.313   70.797   14.135 -5.535545 22.35027 
1 1 1  -31   12   10 o   67.859   10.623   56.931   15.984   58.551   25.620   55.899   20.453   65.583   16.927   65.577   14.030 0.6584167E-02 21.98491 
1 1 1  -31   12   11 o   70.197   10.906   61.266   16.980   45.689   28.830   69.540   21.011   57.302   18.909   73.809   12.886 -16.50764 22.88212 
1 1 1  -31   12   12 o   25.346   10.888   0.5574   11.379   7.7231   21.469  -2.2423   13.420   36.485   15.280   25.986   11.479 10.49841 19.11163 
1 1 1  -31   13    1 o   37.990   15.033   11.178   19.408   11.178   19.408   0.0000   0.0000   37.990   15.033  ?   ?  0.000000 15.03281 
1 1 1  -31   13    2 o   60.315   16.835   46.877   24.159   46.877   24.159   0.0000   0.0000   60.315   16.835  ?   ?  0.000000 16.83458 
1 1 1  -31   13    3 o   69.089   11.970   58.756   18.272   0.0000   0.0000   58.756   18.272  ?   ?    69.089   11.970 0.000000 11.97001 
1 1 1  -31   13    4 o   56.707   10.342   39.331   12.949   25.208   22.897   45.973   15.702   46.827   16.792   60.965   11.660 -14.13783 20.44335 
1 1 1  -31   13    5 o   49.331   12.079   30.527   13.549   21.796   22.531   35.473   16.958   44.720   16.562   52.783   13.845 -8.063015 21.58647 
1 1 1  -31   13    6 o   33.924   12.070   12.452   11.807   10.736   20.234   13.338   14.539   37.843   15.224   36.037   13.311 1.806049 20.22254 
1 1 1  -31   13    7 f  117.197   8.8264  163.394   23.540  170.286   36.577  158.522   30.755  116.595   13.962  113.720   11.977 2.875328 18.39501 
1 1 1  -31   13    8 o   29.076   11.504   6.4276   11.365   4.3083   16.682   8.2633   15.526   32.092   13.457   33.320   13.359 -1.228119 18.96211 
1 1 1  -31   13    9 o   92.444   9.1676  102.898   19.172   80.713   29.158  119.796   25.447   77.482   16.893   98.528   11.481 -21.04598 20.42537 
1 1 1  -31   13   10 o   79.243   9.9229   76.673   17.632   96.630   28.153   63.793   22.617   86.172   14.783   69.782   14.607 16.38975 20.78284 
1 1 1  -31   13   11 o   33.941   12.157   12.793   11.997   23.605   20.677   7.3073   14.729   44.242   15.946   32.006   12.948 12.23563 20.54120 
1 1 1  -31   14    1 o   20.180   9.0869  -4.0888   8.8411   12.134   21.248  -7.4857   9.7228   39.489   15.696   19.774   9.1382 19.71541 18.16235 
1 1 1  -31   14    2 o   45.102   12.879   25.285   13.975   0.0000   0.0000   25.285   13.975  ?   ?    45.102   12.879 0.000000 12.87863 
1 1 1  -31   14    3 o   31.916   10.985   11.286   9.7290   4.6911   19.404   13.501   11.244   34.618   14.515   34.582   11.813 0.3577042E-01 18.71412 
1 1 1  -31   14    4 o   41.479   11.407   21.335   11.184   19.214   21.152   22.159   13.176   42.822   16.010   42.335   12.626 0.4863625 20.38952 
1 1 1  -31   14    5 o   58.045   11.835   41.964   15.214   72.002   26.444   27.103   18.600   74.555   15.954   46.792   15.173 27.76326 22.01704 
1 1 1  -31   14    6 o   68.461   10.374   57.153   15.772   66.216   28.158   53.010   19.039   70.463   17.509   64.723   13.278 5.739723 21.97389 
1 1 1  -31   14    7 o   26.650   11.128   2.6114   11.336   8.5729   22.923   0.6814   13.043   38.200   15.878   27.233   11.677 10.96742 19.70939 
1 1 1  -31   14    8 o   98.320   8.9530  115.893   19.958  110.296   31.080  119.822   26.036   92.274   15.223   98.469   11.766 -6.194687 19.24043 
1 1 1  -31   14    9 o   62.184   10.561   47.897   14.517   35.098   22.480   57.054   19.014   51.580   16.677   66.901   12.865 -15.32130 21.06213 
1 1 1  -31   14   10 o   35.818   11.922   15.341   11.454   10.201   18.326   18.636   14.673   35.936   14.477   39.396   13.493 -3.459309 19.78989 
1 1 1  -31   15    1 o   51.302   14.084   33.215   17.065   0.0000   0.0000   33.215   17.065  ?   ?    51.302   14.084 0.000000 14.08390 
1 1 1  -31   15    2 o   47.386   11.174   27.865   11.939   35.165   21.851   24.759   14.255   52.656   16.372   44.640   13.086 8.016693 20.95962 
1 1 1  -31   15    3 o   60.771   10.135   44.945   13.622   55.570   23.998   39.894   16.546   65.416   16.111   56.245   13.080 9.170860 20.75218 
1 1 1  -31   15    4 o   77.003   9.8425   71.431   16.978  102.215   26.841   50.901   21.920   90.708   13.303   62.770   15.360 27.93870 20.32036 
1 1 1  -31   15    5 o   58.082   10.781   41.581   13.827   31.524   24.359   46.361   16.795   50.458   17.381   60.779   12.472 -10.32072 21.39325 
1 1 1  -31   15    6 o   52.456   11.725   34.584   13.745   15.318   23.160   45.059   17.078   41.398   16.409   59.600   12.876 -18.20188 20.85756 
1 1 1  -31   15    7 o   43.107   11.829   23.438   12.042   40.953   21.180   15.073   14.638   55.671   15.841   37.030   13.407 18.64123 20.75351 
1 1 1  -31   15    8 o   37.496   12.602   16.787   12.794   40.066   20.012   0.6960   16.638   55.060   15.304   30.287   13.089 24.77305 20.13851 
1 1 1  -31   15    9 o   42.458   13.322   22.683   14.434  -8.2071   21.478   48.123   19.491   30.794   13.985   60.704   14.251 -29.91052 19.96696 
1 1 1  -31   16    1 o   38.882   12.774   17.848   13.162   24.453   20.519   13.230   17.157   45.740   15.942   37.575   14.336 8.164825 21.44006 
1 1 1  -31   16    2 o   46.320   12.771   26.866   13.998   20.706   21.704   31.252   18.316   43.933   16.258   49.759   14.897 -5.826077 22.05037 
1 1 1  -31   16    3 o   45.972   14.241   26.292   16.549   8.8830   22.257   47.817   24.748   38.292   15.755   60.397   17.103 -22.10480 23.25335 
1 1 1  -31   16    4 o   53.678   13.061   36.533   15.918   37.058   22.732   36.027   22.296   53.592   16.705   52.927   16.551 0.6653976 23.51539 
1 1 1  -31   16    5 o   68.558   11.559   58.230   17.522   32.820   25.879   79.738   23.809   51.227   17.901   79.479   13.553 -28.25116 22.45281 
1 1 1  -31   16    6 o   98.063   9.0123  115.161   20.034  114.934   29.942  115.345   26.957   95.122   14.162   96.304   12.505 -1.181648 18.89305 
1 1 1  -31   16    7 o   21.902   9.8284  -3.8772   10.244 -11.5183   15.037   2.7405   13.994   24.148   11.230   29.080   12.267 -4.931665 16.63139 
1 1 1  -31   16    8 o   51.059   12.734   33.424   14.854   27.196   22.425   38.292   19.827   46.999   16.644   53.884   15.325 -6.885094 22.62439 
1 1 1  -31   17    1 o   48.596   12.523   29.615   14.039   31.418   22.212   28.415   18.116   50.330   16.597   47.766   14.916 2.564213 22.31458 
1 1 1  -31   17    2 o  109.857   9.3164  143.683   23.242  116.203   33.927  167.983   31.904   95.273   16.107  117.451   12.018 -22.17844 20.09673 
1 1 1  -31   17    3 o   67.031   11.767   55.616   17.422   34.558   25.052   75.341   24.245   52.340   17.635   77.099   14.242 -24.75891 22.66751 
1 1 1  -31   17    4 o   88.665   10.125   95.072   20.211   70.340   29.441  117.117   27.795   72.300   17.867   97.104   12.797 -24.80430 21.97770 
1 1 1  -31   17    5 o   62.439   12.379   49.137   17.093  -0.0028   23.598  103.383   24.793   35.261   15.409   91.356   12.139 -56.09522 19.61618 
1 1 1  -31   17    6 o   98.735   10.040  118.069   22.410   87.798   30.773  152.250   32.700   80.990   17.111  110.217   13.205 -29.22733 21.61386 
1 1 1  -31   17    7 o   45.688   13.312   26.640   14.790   0.0003   20.263   57.013   21.636   32.834   14.315   66.141   14.655 -33.30728 20.48674 
1 1 1  -31   18    1 o   57.219   11.966   40.812   15.190   65.032   23.780   24.117   19.743   71.278   15.027   45.173   15.644 26.10468 21.69253 
1 1 1  -31   18    2 o   62.261   12.281   48.457   16.905   22.426   24.343   72.708   23.495   45.613   17.150   75.786   14.041 -30.17359 22.16446 
1 1 1  -31   18    3 o   87.133   14.296   96.338   27.566   0.0000   0.0000   96.338   27.566  ?   ?    87.133   14.296 0.000000 14.29583 
1 1 1  -31   18    4 o   83.136   10.669   84.356   19.866   71.649   27.216   98.848   29.064   73.537   16.545   87.701   14.995 -14.16353 22.32923 
1 1 1  -31   18    5 o   51.865   12.495   34.261   14.680   40.100   19.950   27.367   21.678   55.266   15.250   47.095   16.388 8.171120 22.38586 
1 1 1  -31   18    6 o   29.264   11.954   5.0058   12.698  -8.9264   16.780   23.678   19.426   26.720   12.222   44.316   15.507 -17.59584 19.74457 
1 1 1  -31   19    1 o   30.729   13.596  -3.3665   18.898  -3.3665   18.898   0.0000   0.0000   30.729   13.596  ?   ?  0.000000 13.59574 
1 1 1  -31   19    2 o   17.758   8.4315 -10.8829   9.2807 -15.2931   17.155  -9.0583   11.035   25.140   11.791   20.688   9.6209 4.451832 15.21778 
1 1 1  -31   19    3 f   89.516   9.0824   96.069   18.380   79.802   28.306  107.929   24.169   77.812   16.387   93.756   11.485 -15.94398 20.01063 
1 1 1  -31   19    4 o   85.916   9.2282   88.774   17.891   55.694   27.686  112.493   23.444   63.941   18.084   96.016   10.840 -32.07468 21.08387 
1 1 1  -31   19    5 o   68.276   10.574   57.258   16.015   59.477   22.806   55.098   22.495   67.485   15.118   64.778   15.379 2.707031 21.56569 
1 1 1  -31   20    1 o   24.500   10.735  -1.6992   11.519   24.967   22.174 -11.5552   13.481   46.054   16.524   22.590   10.548 23.46395 19.60362 
1 1 1  -31   20    2 o   33.073   11.835   11.825   11.366   3.4784   18.521   16.867   14.395   33.117   14.048   38.267   13.352 -5.149944 19.38123 
1 1 1  -31   20    3 o   36.846   12.434   15.961   12.455   28.972   18.883   5.9423   16.571   47.745   15.270   32.846   13.562 14.89970 20.42298 
1 1 1  -31   20    4 o   29.473   11.341   7.6099   10.800 -32.0107   17.639   31.367   13.659   21.561   10.563   49.771   12.092 -28.20964 16.05636 
1 1 1  -31   21    1 o   39.650   12.314   19.363   12.365  -5.2872   23.846   28.428   14.460   33.676   15.062   47.269   12.960 -13.59259 19.87011 
1 1 1  -31   21    2 o   20.772   9.5950  -7.7755   10.702   32.063   20.110 -23.5135   12.640   49.945   15.733   18.268   8.9481 31.67696 18.09947 
1 1 1  -31   22    1 o   34.674   12.843   12.331   13.549   0.0000   0.0000   12.331   13.549  ?   ?    34.674   12.843 0.000000 12.84272 
1 1 1  -30  -40    1 o   21.957   10.990   5.7220   23.335   0.0000   0.0000   5.7220   23.335  ?   ?    21.957   10.990 0.000000 10.99034 
1 1 1  -30  -39    1 o   14.163   7.2226 -36.5636   13.383   0.0000   0.0000 -36.5636   13.383  ?   ?    14.163   7.2226 0.000000 7.222602 
1 1 1  -30  -39    2 o   23.067   11.472   5.6468   23.734   0.0000   0.0000   5.6468   23.734  ?   ?    23.067   11.472 0.000000 11.47231 
1 1 1  -30  -39    3 o   20.970   10.539  -4.6046   22.546   0.0000   0.0000  -4.6046   22.546  ?   ?    20.970   10.539 0.000000 10.53918 
1 1 1  -30  -38    1 o   24.257   10.541   9.3355   10.913   0.0000   0.0000   9.3355   10.913  ?   ?    24.257   10.541 0.000000 10.54145 
1 1 1  -30  -38    2 o   21.521   10.731 -10.9431   21.309   0.0000   0.0000 -10.9431   21.309  ?   ?    21.521   10.731 0.000000 10.73064 
1 1 1  -30  -38    3 o   26.483   12.885   21.207   24.973   0.0000   0.0000   21.207   24.973  ?   ?    26.483   12.885 0.000000 12.88525 
1 1 1  -30  -37    1 o   23.458   10.598   5.7154   12.143   0.0000   0.0000   5.7154   12.143  ?   ?    23.458   10.598 0.000000 10.59807 
1 1 1  -30  -37    2 o   29.053   13.788   23.342   24.762   0.0000   0.0000   23.342   24.762  ?   ?    29.053   13.788 0.000000 13.78774 
1 1 1  -30  -37    4 o   29.836   14.214   34.247   26.836   0.0000   0.0000   34.247   26.836  ?   ?    29.836   14.214 0.000000 14.21439 
1 1 1  -30  -37    5 o   24.669   12.138   9.0211   24.101   0.0000   0.0000   9.0211   24.101  ?   ?    24.669   12.138 0.000000 12.13817 
1 1 1  -30  -36    1 o   29.608   14.550   15.124   34.279   0.0000   0.0000   15.124   34.279  ?   ?    29.608   14.550 0.000000 14.54993 
1 1 1  -30  -36    2 o   45.071   13.988   42.934   15.959   0.0000   0.0000   42.934   15.959  ?   ?    45.071   13.988 0.000000 13.98841 
1 1 1  -30  -36    3 o   25.709   10.902   10.342   11.147   0.0000   0.0000   10.342   11.147  ?   ?    25.709   10.902 0.000000 10.90165 
1 1 1  -30  -36    4 o   24.555   12.012   0.0003   22.559   0.0000   0.0000   0.0003   22.559  ?   ?    24.555   12.012 0.000000 12.01212 
1 1 1  -30  -36    5 o   21.192   10.555 -15.3281   20.375   0.0000   0.0000 -15.3281   20.375  ?   ?    21.192   10.555 0.000000 10.55476 
1 1 1  -30  -36    6 o   29.868   14.216   33.551   26.715   0.0000   0.0000   33.551   26.715  ?   ?    29.868   14.216 0.000000 14.21631 
1 1 1  -30  -35    1 o   44.039   13.850   37.127   15.590   0.0000   0.0000   37.127   15.590  ?   ?    44.039   13.850 0.000000 13.84954 
1 1 1  -30  -35    2 o   26.416   11.227   9.3475   11.869   0.0000   0.0000   9.3475   11.869  ?   ?    26.416   11.227 0.000000 11.22735 
1 1 1  -30  -35    3 o   41.240   17.625   61.148   29.539   0.0000   0.0000   61.148   29.539  ?   ?    41.240   17.625 0.000000 17.62543 
1 1 1  -30  -35    4 o   28.279   13.441   12.492   23.716   0.0000   0.0000   12.492   23.716  ?   ?    28.279   13.441 0.000000 13.44123 
1 1 1  -30  -35    5 o   18.854   9.4937 -30.8393   18.759   0.0000   0.0000 -30.8393   18.759  ?   ?    18.854   9.4937 0.000000 9.493654 
1 1 1  -30  -35    6 o   36.604   16.439   55.419   28.724   0.0000   0.0000   55.419   28.724  ?   ?    36.604   16.439 0.000000 16.43900 
1 1 1  -30  -35    7 o   20.953   10.445 -16.6601   20.141   0.0000   0.0000 -16.6601   20.141  ?   ?    20.953   10.445 0.000000 10.44490 
1 1 1  -30  -34    1 f   44.133   12.294   31.819   12.898   0.0000   0.0000   31.819   12.898  ?   ?    44.133   12.294 0.000000 12.29367 
1 1 1  -30  -34    2 o   40.845   13.129   29.712   13.946   0.0000   0.0000   29.712   13.946  ?   ?    40.845   13.129 0.000000 13.12865 
1 1 1  -30  -34    3 o   24.529   10.773   5.1119   11.661   0.0000   0.0000   5.1119   11.661  ?   ?    24.529   10.773 0.000000 10.77255 
1 1 1  -30  -34    4 o   21.972   9.9238   1.5686   10.638   0.0000   0.0000   1.5686   10.638  ?   ?    21.972   9.9238 0.000000 9.923801 
1 1 1  -30  -34    5 o   19.723   9.0141  -0.4338   9.1036   0.0000   0.0000  -0.4338   9.1036  ?   ?    19.723   9.0141 0.000000 9.014100 
1 1 1  -30  -34    6 o   35.499   15.977   42.251   27.299   0.0000   0.0000   42.251   27.299  ?   ?    35.499   15.977 0.000000 15.97745 
1 1 1  -30  -34    7 o   25.115   12.215   0.0003   22.385   0.0000   0.0000   0.0003   22.385  ?   ?    25.115   12.215 0.000000 12.21491 
1 1 1  -30  -34    8 o   20.298   10.150 -22.0934   19.681   0.0000   0.0000 -22.0934   19.681  ?   ?    20.298   10.150 0.000000 10.14997 
1 1 1  -30  -33    1 o   51.999   13.180   43.337   15.729   0.0000   0.0000   43.337   15.729  ?   ?    51.999   13.180 0.000000 13.18010 
1 1 1  -30  -33    2 o   21.098   9.1900   1.6702   8.3342   0.0000   0.0000   1.6702   8.3342  ?   ?    21.098   9.1900 0.000000 9.189982 
1 1 1  -30  -33    3 o   17.648   8.5962 -13.8230   11.200   0.0000   0.0000 -13.8230   11.200  ?   ?    17.648   8.5962 0.000000 8.596191 
1 1 1  -30  -33    4 o   33.344   16.270   17.682   40.617   0.0000   0.0000   17.682   40.617  ?   ?    33.344   16.270 0.000000 16.26982 
1 1 1  -30  -33    5 o   19.491   8.8016  -0.3448   8.3636   0.0000   0.0000  -0.3448   8.3636  ?   ?    19.491   8.8016 0.000000 8.801591 
1 1 1  -30  -33    6 o   21.149   9.5560   0.9459   9.8760   0.0000   0.0000   0.9459   9.8760  ?   ?    21.149   9.5560 0.000000 9.556013 
1 1 1  -30  -33    7 o   18.761   9.4353 -32.5690   18.229   0.0000   0.0000 -32.5690   18.229  ?   ?    18.761   9.4353 0.000000 9.435303 
1 1 1  -30  -33    8 o   35.164   15.880   40.850   27.229   0.0000   0.0000   40.850   27.229  ?   ?    35.164   15.880 0.000000 15.88002 
1 1 1  -30  -33    9 o   31.134   14.627   27.506   26.605   0.0000   0.0000   27.506   26.605  ?   ?    31.134   14.627 0.000000 14.62727 
1 1 1  -30  -32    1 o   21.549   10.181  -8.7201   13.214   0.0000   0.0000  -8.7201   13.214  ?   ?    21.549   10.181 0.000000 10.18071 
1 1 1  -30  -32    2 o   36.297   11.434   19.545   10.622   0.0000   0.0000   19.545   10.622  ?   ?    36.297   11.434 0.000000 11.43433 
1 1 1  -30  -32    3 o   13.685   6.8751 -24.8126   9.5515   0.0000   0.0000 -24.8126   9.5515  ?   ?    13.685   6.8751 0.000000 6.875070 
1 1 1  -30  -32    4 o   30.758   12.023   13.688   12.283   0.0000   0.0000   13.688   12.283  ?   ?    30.758   12.023 0.000000 12.02306 
1 1 1  -30  -32    5 o   23.190   10.520   0.4353   12.115   0.0000   0.0000   0.4353   12.115  ?   ?    23.190   10.520 0.000000 10.52033 
1 1 1  -30  -32    6 o   35.662   12.811   22.383   13.334   0.0000   0.0000   22.383   13.334  ?   ?    35.662   12.811 0.000000 12.81115 
1 1 1  -30  -32    7 o   36.688   12.382   23.864   12.350   0.0000   0.0000   23.864   12.350  ?   ?    36.688   12.382 0.000000 12.38154 
1 1 1  -30  -32    8 o   19.131   9.5981 -31.3956   18.303   0.0000   0.0000 -31.3956   18.303  ?   ?    19.131   9.5981 0.000000 9.598098 
1 1 1  -30  -32    9 o   25.601   12.375  -1.0711   22.077   0.0000   0.0000  -1.0711   22.077  ?   ?    25.601   12.375 0.000000 12.37520 
1 1 1  -30  -32   10 o   28.319   13.517   12.072   24.503   0.0000   0.0000   12.072   24.503  ?   ?    28.319   13.517 0.000000 13.51687 
1 1 1  -30  -31    1 o   20.587   9.8878 -14.0940   13.567   0.0000   0.0000 -14.0940   13.567  ?   ?    20.587   9.8878 0.000000 9.887771 
1 1 1  -30  -31    2 o   37.235   13.980   20.912   16.162   0.0000   0.0000   20.912   16.162  ?   ?    37.235   13.980 0.000000 13.97989 
1 1 1  -30  -31    3 o   39.906   13.609   25.296   14.923   0.0000   0.0000   25.296   14.923  ?   ?    39.906   13.609 0.000000 13.60881 
1 1 1  -30  -31    4 f   46.962   11.482   32.532   12.257   0.0000   0.0000   32.532   12.257  ?   ?    46.962   11.482 0.000000 11.48234 
1 1 1  -30  -31    5 o   28.409   11.736   9.3884   12.418   0.0000   0.0000   9.3884   12.418  ?   ?    28.409   11.736 0.000000 11.73606 
1 1 1  -30  -31    6 o   47.067   11.767   34.371   12.661   0.0000   0.0000   34.371   12.661  ?   ?    47.067   11.767 0.000000 11.76705 
1 1 1  -30  -31    7 o   31.307   15.296   1.9911   36.235   0.0000   0.0000   1.9911   36.235  ?   ?    31.307   15.296 0.000000 15.29570 
1 1 1  -30  -31    8 o   37.262   12.402   24.120   12.395   0.0000   0.0000   24.120   12.395  ?   ?    37.262   12.402 0.000000 12.40213 
1 1 1  -30  -31    9 o   33.542   15.313   26.099   26.181   0.0000   0.0000   26.099   26.181  ?   ?    33.542   15.313 0.000000 15.31311 
1 1 1  -30  -31   10 o   29.412   13.843   12.835   24.018   0.0000   0.0000   12.835   24.018  ?   ?    29.412   13.843 0.000000 13.84311 
1 1 1  -30  -30    1 o   17.625   8.6075 -18.0098   11.442   0.0000   0.0000 -18.0098   11.442  ?   ?    17.625   8.6075 0.000000 8.607526 
1 1 1  -30  -30    2 o   31.373   13.017   9.7575   15.365   0.0000   0.0000   9.7575   15.365  ?   ?    31.373   13.017 0.000000 13.01650 
1 1 1  -30  -30    3 o   44.338   14.626   31.251   17.250   0.0000   0.0000   31.251   17.250  ?   ?    44.338   14.626 0.000000 14.62600 
1 1 1  -30  -30    4 o   24.796   10.710   2.9854   11.128   0.0000   0.0000   2.9854   11.128  ?   ?    24.796   10.710 0.000000 10.71048 
1 1 1  -30  -30    5 o   21.798   9.9983  -3.3458   11.335   0.0000   0.0000  -3.3458   11.335  ?   ?    21.798   9.9983 0.000000 9.998257 
1 1 1  -30  -30    6 o   27.513   11.661   7.1255   12.744   0.0000   0.0000   7.1255   12.744  ?   ?    27.513   11.661 0.000000 11.66118 
1 1 1  -30  -30    7 o   23.828   10.249   3.8248   10.105   0.0000   0.0000   3.8248   10.105  ?   ?    23.828   10.249 0.000000 10.24856 
1 1 1  -30  -30    8 f   26.775   13.526 -52.6177   39.876   0.0000   0.0000 -52.6177   39.876  ?   ?    26.775   13.526 0.000000 13.52594 
1 1 1  -30  -30    9 o   61.694   12.052   60.468   16.433   0.0000   0.0000   60.468   16.433  ?   ?    61.694   12.052 0.000000 12.05181 
1 1 1  -30  -30   10 o   28.332   13.158   7.3006   20.539   0.0000   0.0000   7.3006   20.539  ?   ?    28.332   13.158 0.000000 13.15850 
1 1 1  -30  -30   11 o   25.139   12.204  -6.4163   22.071   0.0000   0.0000  -6.4163   22.071  ?   ?    25.139   12.204 0.000000 12.20435 
1 1 1  -30  -29    1 o   46.864   14.284   31.907   16.734   0.0000   0.0000   31.907   16.734  ?   ?    46.864   14.284 0.000000 14.28442 
1 1 1  -30  -29    2 o   99.512   10.089  128.117   22.698   0.0000   0.0000  128.117   22.698  ?   ?    99.512   10.089 0.000000 10.08894 
1 1 1  -30  -29    3 o   36.354   13.118   18.125   13.999   0.0000   0.0000   18.125   13.999  ?   ?    36.354   13.118 0.000000 13.11843 
1 1 1  -30  -29    4 o   40.646   13.401   24.517   14.482   0.0000   0.0000   24.517   14.482  ?   ?    40.646   13.401 0.000000 13.40080 
1 1 1  -30  -29    5 o   34.828   13.031   16.983   14.016   0.0000   0.0000   16.983   14.016  ?   ?    34.828   13.031 0.000000 13.03053 
1 1 1  -30  -29    6 o   54.329   12.978   44.616   15.941   0.0000   0.0000   44.616   15.941  ?   ?    54.329   12.978 0.000000 12.97791 
1 1 1  -30  -29    7 o   66.082   11.459   62.895   16.731   0.0000   0.0000   62.895   16.731  ?   ?    66.082   11.459 0.000000 11.45946 
1 1 1  -30  -29    8 o   41.459   13.369   28.523   14.452   0.0000   0.0000   28.523   14.452  ?   ?    41.459   13.369 0.000000 13.36858 
1 1 1  -30  -29    9 o   20.826   9.4545  -1.2551   9.8041   0.0000   0.0000  -1.2551   9.8041  ?   ?    20.826   9.4545 0.000000 9.454492 
1 1 1  -30  -29   10 o   20.249   9.5512  -5.9309   11.546   0.0000   0.0000  -5.9309   11.546  ?   ?    20.249   9.5512 0.000000 9.551162 
1 1 1  -30  -29   11 o   31.284   15.028   11.476   31.359   0.0000   0.0000   11.476   31.359  ?   ?    31.284   15.028 0.000000 15.02754 
1 1 1  -30  -29   12 o   33.452   15.158   24.620   25.064   0.0000   0.0000   24.620   25.064  ?   ?    33.452   15.158 0.000000 15.15835 
1 1 1  -30  -28    1 o   51.995   12.852   37.000   15.231   0.0000   0.0000   37.000   15.231  ?   ?    51.995   12.852 0.000000 12.85215 
1 1 1  -30  -28    2 o   27.850   11.650   4.8182   12.457   0.0000   0.0000   4.8182   12.457  ?   ?    27.850   11.650 0.000000 11.64999 
1 1 1  -30  -28    3 o   58.686   13.360   48.604   17.569   0.0000   0.0000   48.604   17.569  ?   ?    58.686   13.360 0.000000 13.35965 
1 1 1  -30  -28    4 o   38.786   13.345   21.151   14.358   0.0000   0.0000   21.151   14.358  ?   ?    38.786   13.345 0.000000 13.34533 
1 1 1  -30  -28    5 o   52.374   13.439   40.382   16.214   0.0000   0.0000   40.382   16.214  ?   ?    52.374   13.439 0.000000 13.43898 
1 1 1  -30  -28    6 o   69.004   11.773   66.573   17.956   0.0000   0.0000   66.573   17.956  ?   ?    69.004   11.773 0.000000 11.77323 
1 1 1  -30  -28    7 o   51.440   13.868   41.265   16.723   0.0000   0.0000   41.265   16.723  ?   ?    51.440   13.868 0.000000 13.86815 
1 1 1  -30  -28    8 o   83.236   10.531   95.812   19.646   0.0000   0.0000   95.812   19.646  ?   ?    83.236   10.531 0.000000 10.53129 
1 1 1  -30  -28    9 o   47.043   13.210   35.633   14.828   0.0000   0.0000   35.633   14.828  ?   ?    47.043   13.210 0.000000 13.20990 
1 1 1  -30  -28   10 o   27.265   11.549   7.7174   12.486   0.0000   0.0000   7.7174   12.486  ?   ?    27.265   11.549 0.000000 11.54871 
1 1 1  -30  -28   11 o   46.747   13.318   37.475   14.960   0.0000   0.0000   37.475   14.960  ?   ?    46.747   13.318 0.000000 13.31763 
1 1 1  -30  -28   12 o   33.108   16.033   17.772   37.483   0.0000   0.0000   17.772   37.483  ?   ?    33.108   16.033 0.000000 16.03322 
1 1 1  -30  -27    1 o   37.940   14.725   16.043   18.319   15.270   20.713   18.817   39.252   38.461   15.427   45.738   19.933 -7.276985 25.20534 
1 1 1  -30  -27    2 o   56.693   22.240   55.332   42.156   0.0000   0.0000   55.332   42.156  ?   ?    56.693   22.240 0.000000 22.24047 
1 1 1  -30  -27    3 o   27.913   11.893   3.4426   13.376   0.0000   0.0000   3.4426   13.376  ?   ?    27.913   11.893 0.000000 11.89303 
1 1 1  -30  -27    4 o   38.068   12.252   19.535   12.143   0.0000   0.0000   19.535   12.143  ?   ?    38.068   12.252 0.000000 12.25194 
1 1 1  -30  -27    5 o   32.084   12.609   11.362   13.570   0.0000   0.0000   11.362   13.570  ?   ?    32.084   12.609 0.000000 12.60869 
1 1 1  -30  -27    6 o   42.663   13.585   26.712   14.958   0.0000   0.0000   26.712   14.958  ?   ?    42.663   13.585 0.000000 13.58470 
1 1 1  -30  -27    7 o   38.747   12.925   21.831   13.461   0.0000   0.0000   21.831   13.461  ?   ?    38.747   12.925 0.000000 12.92472 
1 1 1  -30  -27    8 o   19.579   9.3576 -11.5951   11.827   0.0000   0.0000 -11.5951   11.827  ?   ?    19.579   9.3576 0.000000 9.357632 
1 1 1  -30  -27    9 o   31.706   11.602   13.794   11.003   0.0000   0.0000   13.794   11.003  ?   ?    31.706   11.602 0.000000 11.60224 
1 1 1  -30  -27   10 o   24.640   10.617   3.7944   10.881   0.0000   0.0000   3.7944   10.881  ?   ?    24.640   10.617 0.000000 10.61676 
1 1 1  -30  -27   11 o   35.767   12.207   20.178   12.007   0.0000   0.0000   20.178   12.007  ?   ?    35.767   12.207 0.000000 12.20709 
1 1 1  -30  -27   12 o   44.170   20.233   76.574   46.217   0.0000   0.0000   76.574   46.217  ?   ?    44.170   20.233 0.000000 20.23326 
1 1 1  -30  -27   13 o   52.578   22.780  134.242   50.644   0.0000   0.0000  134.242   50.644  ?   ?    52.578   22.780 0.000000 22.77975 
1 1 1  -30  -27   14 o   37.117   17.847   49.571   44.489   0.0000   0.0000   49.571   44.489  ?   ?    37.117   17.847 0.000000 17.84745 
1 1 1  -30  -26    1 o   47.473   19.597   24.525   34.589   0.0000   0.0000   24.525   34.589  ?   ?    47.473   19.597 0.000000 19.59719 
1 1 1  -30  -26    2 o   68.270   15.520   64.844   23.738   78.419   28.662   35.200   42.355   73.766   17.258   51.684   21.541 22.08191 27.60138 
1 1 1  -30  -26    3 o   38.391   17.892  -9.6055   38.484   0.0000   0.0000  -9.6055   38.484  ?   ?    38.391   17.892 0.000000 17.89167 
1 1 1  -30  -26    4 f   50.544   19.970   39.289   34.202   0.0000   0.0000   39.289   34.202  ?   ?    50.544   19.970 0.000000 19.96989 
1 1 1  -30  -26    5 o   38.706   13.515   20.016   14.749   0.0000   0.0000   20.016   14.749  ?   ?    38.706   13.515 0.000000 13.51451 
1 1 1  -30  -26    6 o   38.890   13.380   20.841   14.432   0.0000   0.0000   20.841   14.432  ?   ?    38.890   13.380 0.000000 13.37970 
1 1 1  -30  -26    7 o   27.019   11.985   0.4975   14.780   0.0000   0.0000   0.4975   14.780  ?   ?    27.019   11.985 0.000000 11.98507 
1 1 1  -30  -26    8 o   96.923   10.189  123.936   22.301   0.0000   0.0000  123.936   22.301  ?   ?    96.923   10.189 0.000000 10.18903 
1 1 1  -30  -26    9 o   25.281   11.356  -0.5310   13.712   0.0000   0.0000  -0.5310   13.712  ?   ?    25.281   11.356 0.000000 11.35575 
1 1 1  -30  -26   10 o   23.868   10.738  -0.6472   12.315   0.0000   0.0000  -0.6472   12.315  ?   ?    23.868   10.738 0.000000 10.73777 
1 1 1  -30  -26   11 o   69.764   11.503   70.352   17.756   0.0000   0.0000   70.352   17.756  ?   ?    69.764   11.503 0.000000 11.50310 
1 1 1  -30  -26   12 o   29.006   11.527   10.964   11.459   0.0000   0.0000   10.964   11.459  ?   ?    29.006   11.527 0.000000 11.52747 
1 1 1  -30  -26   13 o   58.060   23.683  138.397   49.749   0.0000   0.0000  138.397   49.749  ?   ?    58.060   23.683 0.000000 23.68254 
1 1 1  -30  -26   14 o   29.614   14.768 -18.9686   40.438   0.0000   0.0000 -18.9686   40.438  ?   ?    29.614   14.768 0.000000 14.76824 
1 1 1  -30  -25    1 o   68.096   23.375   72.769   44.043   0.0000   0.0000   72.769   44.043  ?   ?    68.096   23.375 0.000000 23.37522 
1 1 1  -30  -25    2 o   51.494   20.118   34.445   34.378   0.0000   0.0000   34.445   34.378  ?   ?    51.494   20.118 0.000000 20.11846 
1 1 1  -30  -25    3 o   40.087   15.860   17.095   21.602   14.602   25.489   23.451   40.696   40.491   16.779   48.233   20.653 -7.742191 26.60969 
1 1 1  -30  -25    4 o   47.886   16.276   32.184   21.342   46.708   25.266  -3.9947   39.876   56.049   17.632   40.339   18.594 15.70930 25.62429 
1 1 1  -30  -25    5 o   57.850   22.514   58.963   42.919   0.0000   0.0000   58.963   42.919  ?   ?    57.850   22.514 0.000000 22.51405 
1 1 1  -30  -25    6 o   31.304   12.776   8.4450   14.488   0.0000   0.0000   8.4450   14.488  ?   ?    31.304   12.776 0.000000 12.77604 
1 1 1  -30  -25    7 o   41.524   14.612   24.429   17.264   0.0000   0.0000   24.429   17.264  ?   ?    41.524   14.612 0.000000 14.61233 
1 1 1  -30  -25    8 o   17.289   8.4101 -15.9798   10.623   0.0000   0.0000 -15.9798   10.623  ?   ?    17.289   8.4101 0.000000 8.410059 
1 1 1  -30  -25    9 o   57.535   12.566   47.119   16.108   0.0000   0.0000   47.119   16.108  ?   ?    57.535   12.566 0.000000 12.56555 
1 1 1  -30  -25   10 o   46.037   14.546   33.576   17.179   0.0000   0.0000   33.576   17.179  ?   ?    46.037   14.546 0.000000 14.54640 
1 1 1  -30  -25   11 o   39.236   13.238   23.749   14.118   0.0000   0.0000   23.749   14.118  ?   ?    39.236   13.238 0.000000 13.23822 
1 1 1  -30  -25   12 o   59.713   12.643   53.976   16.766   0.0000   0.0000   53.976   16.766  ?   ?    59.713   12.643 0.000000 12.64252 
1 1 1  -30  -25   13 o   26.205   13.198 -55.1371   36.349   0.0000   0.0000 -55.1371   36.349  ?   ?    26.205   13.198 0.000000 13.19777 
1 1 1  -30  -25   15 o   39.608   18.605   50.900   42.997   0.0000   0.0000   50.900   42.997  ?   ?    39.608   18.605 0.000000 18.60461 
1 1 1  -30  -25   16 o   35.035   17.068   32.732   44.213   0.0000   0.0000   32.732   44.213  ?   ?    35.035   17.068 0.000000 17.06846 
1 1 1  -30  -24    1 o  106.196   12.090  140.030   28.910  120.966   35.917  175.113   48.723   95.143   17.096  112.501   19.604 -17.35766 26.01114 
1 1 1  -30  -24    2 o   40.612   18.571  -9.0008   38.707   0.0000   0.0000  -9.0008   38.707  ?   ?    40.612   18.571 0.000000 18.57067 
1 1 1  -30  -24    3 o   60.077   21.026   53.607   35.712   0.0000   0.0000   53.607   35.712  ?   ?    60.077   21.026 0.000000 21.02588 
1 1 1  -30  -24    4 f   60.478   16.303   51.453   23.112   54.458   27.724   44.606   41.848   60.889   18.350   55.464   22.034 5.424702 28.67390 
1 1 1  -30  -24    5 o   36.298   14.905   11.350   19.869   0.7113   24.800   30.414   33.199   34.794   15.474   48.369   19.485 -13.57410 24.88245 
1 1 1  -30  -24    6 o  144.147   9.1269  256.132   30.005   0.0000   0.0000  256.132   30.005  ?   ?   144.147   9.1269 0.000000 9.126860 
1 1 1  -30  -24    7 o   54.536   12.714   40.626   15.601   0.0000   0.0000   40.626   15.601  ?   ?    54.536   12.714 0.000000 12.71407 
1 1 1  -30  -24    8 o  130.376   11.118  221.931   32.913   0.0000   0.0000  221.931   32.913  ?   ?   130.376   11.118 0.000000 11.11798 
1 1 1  -30  -24    9 o   34.883   13.754   14.553   16.194   0.0000   0.0000   14.553   16.194  ?   ?    34.883   13.754 0.000000 13.75392 
1 1 1  -30  -24   10 o   65.560   11.553   58.914   16.730   0.0000   0.0000   58.914   16.730  ?   ?    65.560   11.553 0.000000 11.55341 
1 1 1  -30  -24   11 o   29.159   12.209   7.5562   13.700   0.0000   0.0000   7.5562   13.700  ?   ?    29.159   12.209 0.000000 12.20892 
1 1 1  -30  -24   12 o   38.981   12.743   23.010   13.106   0.0000   0.0000   23.010   13.106  ?   ?    38.981   12.743 0.000000 12.74273 
1 1 1  -30  -24   13 o   58.291   12.273   50.778   15.881   0.0000   0.0000   50.778   15.881  ?   ?    58.291   12.273 0.000000 12.27287 
1 1 1  -30  -24   14 o   30.063   12.033   11.982   12.576   0.0000   0.0000   11.982   12.576  ?   ?    30.063   12.033 0.000000 12.03341 
1 1 1  -30  -24   15 o   46.008   20.602   75.774   44.759   0.0000   0.0000   75.774   44.759  ?   ?    46.008   20.602 0.000000 20.60249 
1 1 1  -30  -24   16 o   32.091   15.770   1.0687   40.270   0.0000   0.0000   1.0687   40.270  ?   ?    32.091   15.770 0.000000 15.77024 
1 1 1  -30  -24   17 f   32.460   15.969   14.304   41.663   0.0000   0.0000   14.304   41.663  ?   ?    32.460   15.969 0.000000 15.96904 
1 1 1  -30  -23    1 o   73.495   15.405   70.202   25.123   51.727   30.636  108.140   43.901   61.639   19.419   86.923   22.012 -25.28436 29.35317 
1 1 1  -30  -23    2 o   80.593   14.019   83.128   24.961  104.677   30.372   38.282   43.814   89.803   15.301   56.543   22.518 33.25970 27.22464 
1 1 1  -30  -23    3 o   65.579   21.192   63.105   36.306   0.0000   0.0000   63.105   36.306  ?   ?    65.579   21.192 0.000000 21.19249 
1 1 1  -30  -23    4 o   68.908   23.121   75.218   43.068   0.0000   0.0000   75.218   43.068  ?   ?    68.908   23.121 0.000000 23.12128 
1 1 1  -30  -23    5 o   64.068   16.028   57.139   23.480   66.732   28.022   34.532   43.017   68.031   17.775   52.438   21.770 15.59370 28.10457 
1 1 1  -30  -23    6 o  134.165   10.704  225.489   32.648  221.955   41.410  231.295   53.073  129.057   14.233  125.314   19.076 3.743446 23.80017 
1 1 1  -30  -23    7 o   72.456   11.003   67.381   17.702   0.0000   0.0000   67.381   17.702  ?   ?    72.456   11.003 0.000000 11.00261 
1 1 1  -30  -23    8 o  164.726   9.0797  336.504   34.155   0.0000   0.0000  336.504   34.155  ?   ?   164.726   9.0797 0.000000 9.079738 
1 1 1  -30  -23    9 o   90.693   11.144  107.752   22.684   0.0000   0.0000  107.752   22.684  ?   ?    90.693   11.144 0.000000 11.14448 
1 1 1  -30  -23   10 o   44.980   14.270   29.894   16.517   0.0000   0.0000   29.894   16.517  ?   ?    44.980   14.270 0.000000 14.26973 
1 1 1  -30  -23   11 o   98.894   9.7046  126.943   21.718   0.0000   0.0000  126.943   21.718  ?   ?    98.894   9.7046 0.000000 9.704610 
1 1 1  -30  -23   13 f   41.544   12.235   25.766   12.436   0.0000   0.0000   25.766   12.436  ?   ?    41.544   12.235 0.000000 12.23462 
1 1 1  -30  -23   14 o   82.232   10.179   93.130   18.780   0.0000   0.0000   93.130   18.780  ?   ?    82.232   10.179 0.000000 10.17907 
1 1 1  -30  -23   15 o   35.248   12.786   19.515   13.322   0.0000   0.0000   19.515   13.322  ?   ?    35.248   12.786 0.000000 12.78642 
1 1 1  -30  -23   16 o   34.597   16.715   11.514   40.155   0.0000   0.0000   11.514   40.155  ?   ?    34.597   16.715 0.000000 16.71533 
1 1 1  -30  -23   17 o   49.175   21.665  104.588   47.504   0.0000   0.0000  104.588   47.504  ?   ?    49.175   21.665 0.000000 21.66452 
1 1 1  -30  -22    1 o   31.412   13.873  -3.2398   19.592 -11.2048   25.097   9.1865   31.347   33.026   15.045   43.356   18.328 -10.32983 23.71247 
1 1 1  -30  -22    2 o  130.709   10.221  205.458   30.384  236.642   40.347  164.605   46.181  138.503   12.854  110.990   18.822 27.51344 22.79235 
1 1 1  -30  -22    3 o   83.745   13.068   88.321   24.269  110.018   31.536   56.811   38.004   92.091   15.487   63.460   21.716 28.63135 26.67253 
1 1 1  -30  -22    4 o   43.912   19.534   2.2613   39.542   0.0000   0.0000   2.2613   39.542  ?   ?    43.912   19.534 0.000000 19.53376 
1 1 1  -30  -22    5 o  111.284   20.505  179.558   50.384   0.0000   0.0000  179.558   50.384  ?   ?   111.284   20.505 0.000000 20.50502 
1 1 1  -30  -22    6 o   57.802   22.272   50.463   41.690   0.0000   0.0000   50.463   41.690  ?   ?    57.802   22.272 0.000000 22.27247 
1 1 1  -30  -22    7 o   74.643   14.840   76.103   24.498   76.573   29.606   75.083   43.630   72.138   17.970   65.968   23.228 6.170273 29.36778 
1 1 1  -30  -22    8 o   58.608   11.882   45.239   15.418   0.0000   0.0000   45.239   15.418  ?   ?    58.608   11.882 0.000000 11.88247 
1 1 1  -30  -22    9 o  112.081   11.239  162.546   28.488   0.0000   0.0000  162.546   28.488  ?   ?   112.081   11.239 0.000000 11.23876 
1 1 1  -30  -22   10 o   39.006   13.404   20.752   14.483   0.0000   0.0000   20.752   14.483  ?   ?    39.006   13.404 0.000000 13.40387 
1 1 1  -30  -22   12 f   87.393   10.145  100.483   19.948   0.0000   0.0000  100.483   19.948  ?   ?    87.393   10.145 0.000000 10.14539 
1 1 1  -30  -22   13 o   59.456   13.038   52.037   17.280   0.0000   0.0000   52.037   17.280  ?   ?    59.456   13.038 0.000000 13.03755 
1 1 1  -30  -22   14 f   49.496   13.544   38.280   15.811   0.0000   0.0000   38.280   15.811  ?   ?    49.496   13.544 0.000000 13.54379 
1 1 1  -30  -22   15 o   40.345   13.208   25.962   14.077   0.0000   0.0000   25.962   14.077  ?   ?    40.345   13.208 0.000000 13.20760 
1 1 1  -30  -22   16 o   39.791   18.508   35.057   40.862   0.0000   0.0000   35.057   40.862  ?   ?    39.791   18.508 0.000000 18.50769 
1 1 1  -30  -22   17 o   30.526   14.458   2.1238   26.962   0.0000   0.0000   2.1238   26.962  ?   ?    30.526   14.458 0.000000 14.45754 
1 1 1  -30  -22   18 o   31.526   14.841   10.943   27.631   0.0000   0.0000   10.943   27.631  ?   ?    31.526   14.841 0.000000 14.84108 
1 1 1  -30  -21    1 f  116.509   10.573  162.659   27.933  166.533   37.676  157.930   41.625  115.760   14.516  111.253   16.848 4.506760 22.23858 
1 1 1  -30  -21    2 o   81.751   14.499   84.431   26.178   61.673   32.557  126.054   44.030   67.521   19.772   96.314   20.567 -28.79249 28.52963 
1 1 1  -30  -21    3 o  127.982   11.018  198.331   32.013  179.209   40.651  229.549   51.941  118.777   15.283  132.700   17.500 -13.92258 23.23442 
1 1 1  -30  -21    4 o  242.911   15.630  754.756   86.574   0.0000   0.0000  754.756   86.574  ?   ?   242.911   15.630 0.000000 15.62968 
1 1 1  -30  -21    5 o   47.044   19.318   20.463   33.380   0.0000   0.0000   20.463   33.380  ?   ?    47.044   19.318 0.000000 19.31811 
1 1 1  -30  -21    6 o   45.435   19.938   10.077   39.870   0.0000   0.0000   10.077   39.870  ?   ?    45.435   19.938 0.000000 19.93795 
1 1 1  -30  -21    7 o   40.721   15.676   18.645   20.639   37.193   24.245 -30.1576   39.328   51.607   17.348   35.928   17.142 15.67957 24.38873 
1 1 1  -30  -21    8 o   91.334   13.175  109.495   26.790   96.402   33.146  134.161   45.494   80.985   18.288   91.499   21.968 -10.51399 28.58345 
1 1 1  -30  -21    9 o   47.088   13.258   30.282   14.916   0.0000   0.0000   30.282   14.916  ?   ?    47.088   13.258 0.000000 13.25833 
1 1 1  -30  -21   11 o   20.256   9.7379 -15.7747   13.229   0.0000   0.0000 -15.7747   13.229  ?   ?    20.256   9.7379 0.000000 9.737905 
1 1 1  -30  -21   12 o   35.716   12.925   16.917   13.601   0.0000   0.0000   16.917   13.601  ?   ?    35.716   12.925 0.000000 12.92464 
1 1 1  -30  -21   13 o   90.878   10.195  108.985   20.874   0.0000   0.0000  108.985   20.874  ?   ?    90.878   10.195 0.000000 10.19523 
1 1 1  -30  -21   14 o   86.655   10.335  100.955   20.127   0.0000   0.0000  100.955   20.127  ?   ?    86.655   10.335 0.000000 10.33532 
1 1 1  -30  -21   15 f   56.688   11.790   46.439   14.822   0.0000   0.0000   46.439   14.822  ?   ?    56.688   11.790 0.000000 11.79038 
1 1 1  -30  -21   16 o   63.406   11.227   57.472   15.722   0.0000   0.0000   57.472   15.722  ?   ?    63.406   11.227 0.000000 11.22738 
1 1 1  -30  -21   17 o   36.402   12.019   20.358   11.647   0.0000   0.0000   20.358   11.647  ?   ?    36.402   12.019 0.000000 12.01892 
1 1 1  -30  -21   18 o   25.195   12.384 -21.5066   24.880   0.0000   0.0000 -21.5066   24.880  ?   ?    25.195   12.384 0.000000 12.38413 
1 1 1  -30  -21   19 o   24.867   12.237 -18.8471   24.513   0.0000   0.0000 -18.8471   24.513  ?   ?    24.867   12.237 0.000000 12.23686 
1 1 1  -30  -20    1 f  174.863   13.396  371.301   53.290   0.0000   0.0000  371.301   53.290  ?   ?   174.863   13.396 0.000000 13.39591 
1 1 1  -30  -20    2 o  105.193   10.679  132.818   25.396  144.469   35.678  120.853   36.157  107.606   14.859   97.182   16.839 10.42478 22.45810 
1 1 1  -30  -20    3 o   46.790   16.638   25.455   22.431   25.397   26.970   25.587   40.397   48.209   18.068   52.833   21.419 -4.623837 28.02122 
1 1 1  -30  -20    4 o   54.700   16.384   38.988   22.151   24.370   28.366   61.834   35.462   47.852   18.389   66.791   20.871 -18.93843 27.81647 
1 1 1  -30  -20    5 o  134.453   17.785  239.812   53.476   0.0000   0.0000  239.812   53.476  ?   ?   134.453   17.785 0.000000 17.78515 
1 1 1  -30  -20    6 o   76.256   20.645   84.663   36.968   0.0000   0.0000   84.663   36.968  ?   ?    76.256   20.645 0.000000 20.64499 
1 1 1  -30  -20    7 o   99.127   12.147  124.031   27.028  143.368   33.555   88.309   45.608  104.868   14.332   73.822   23.744 31.04556 27.73395 
1 1 1  -30  -20    8 o   90.724   13.140  106.866   26.533  102.062   32.753  116.039   45.257   85.059   17.384   84.848   22.787 0.2110596 28.66155 
1 1 1  -30  -20    9 o   37.008   15.151   12.207   20.456   11.837   24.228   13.127   38.175   38.548   16.194   44.108   19.427 -5.559742 25.29150 
1 1 1  -30  -20   10 o   26.398   11.811  -2.5453   14.674   0.0000   0.0000  -2.5453   14.674  ?   ?    26.398   11.811 0.000000 11.81056 
1 1 1  -30  -20   11 o   78.875   11.540   81.665   20.249   0.0000   0.0000   81.665   20.249  ?   ?    78.875   11.540 0.000000 11.54015 
1 1 1  -30  -20   12 o   39.472   13.343   21.490   14.342   0.0000   0.0000   21.490   14.342  ?   ?    39.472   13.343 0.000000 13.34286 
1 1 1  -30  -20   13 o   53.633   13.804   42.185   17.071   0.0000   0.0000   42.185   17.071  ?   ?    53.633   13.804 0.000000 13.80389 
1 1 1  -30  -20   14 o   75.817   11.107   78.054   18.732   0.0000   0.0000   78.054   18.732  ?   ?    75.817   11.107 0.000000 11.10663 
1 1 1  -30  -20   15 o   38.812   12.854   22.451   13.319   0.0000   0.0000   22.451   13.319  ?   ?    38.812   12.854 0.000000 12.85389 
1 1 1  -30  -20   16 o   34.806   11.303   17.385   10.320   0.0000   0.0000   17.385   10.320  ?   ?    34.806   11.303 0.000000 11.30297 
1 1 1  -30  -20   17 o   22.722   9.9753   1.2784   9.9905   0.0000   0.0000   1.2784   9.9905  ?   ?    22.722   9.9753 0.000000 9.975303 
1 1 1  -30  -20   18 o   39.245   11.885   23.757   11.611   0.0000   0.0000   23.757   11.611  ?   ?    39.245   11.885 0.000000 11.88544 
1 1 1  -30  -20   19 o   28.605   13.707  -3.2718   25.736   0.0000   0.0000  -3.2718   25.736  ?   ?    28.605   13.707 0.000000 13.70732 
1 1 1  -30  -20   20 o   37.254   16.767   34.882   30.060   0.0000   0.0000   34.882   30.060  ?   ?    37.254   16.767 0.000000 16.76679 
1 1 1  -30  -19    1 o  129.011   9.7926  196.738   28.746  237.297   40.517  155.632   40.789  140.348   12.731  111.606   16.434 28.74205 20.78856 
1 1 1  -30  -19    2 o  204.343   9.3089  491.965   43.493  452.502   61.086  532.537   61.939  192.764   13.917  210.018   12.928 -17.25314 18.99493 
1 1 1  -30  -19    3 o  154.215   9.4020  281.438   33.081  292.698   46.505  269.904   47.067  154.957   13.217  148.217   14.019 6.739685 19.26724 
1 1 1  -30  -19    4 o   52.555   16.053   35.242   21.119   54.646   27.758   8.5732   32.542   64.207   18.090   43.849   18.612 20.35830 25.95436 
1 1 1  -30  -19    5 o   95.422   11.858  111.798   25.381  122.429   33.436   97.345   38.987   97.807   15.423   83.746   20.481 14.06062 25.63815 
1 1 1  -30  -19    6 o   83.276   22.839  102.750   44.902   0.0000   0.0000  102.750   44.902  ?   ?    83.276   22.839 0.000000 22.83898 
1 1 1  -30  -19    7 o  114.939   17.426  178.361   44.477   0.0000   0.0000  178.361   44.477  ?   ?   114.939   17.426 0.000000 17.42579 
1 1 1  -30  -19    8 o  149.304   10.408  273.747   35.400  250.911   45.635  308.251   56.096  138.614   14.579  151.327   16.434 -12.71289 21.96870 
1 1 1  -30  -19   10 o   70.264   14.906   68.164   23.265   81.850   28.197   38.980   41.176   75.556   16.722   52.236   21.454 23.32027 27.20067 
1 1 1  -30  -19   11 o   29.069   12.336   4.0712   14.290   0.0000   0.0000   4.0712   14.290  ?   ?    29.069   12.336 0.000000 12.33570 
1 1 1  -30  -19   12 o   73.943   13.294   74.951   21.707   0.0000   0.0000   74.951   21.707  ?   ?    73.943   13.294 0.000000 13.29447 
1 1 1  -30  -19   13 o   74.532   13.138   77.178   21.627   0.0000   0.0000   77.178   21.627  ?   ?    74.532   13.138 0.000000 13.13762 
1 1 1  -30  -19   14 o   28.291   11.564   7.0748   11.892   0.0000   0.0000   7.0748   11.892  ?   ?    28.291   11.564 0.000000 11.56400 
1 1 1  -30  -19   15 o   22.981   10.171  -0.1378   10.585   0.0000   0.0000  -0.1378   10.585  ?   ?    22.981   10.171 0.000000 10.17105 
1 1 1  -30  -19   16 o   45.565   12.365   30.679   13.243   0.0000   0.0000   30.679   13.243  ?   ?    45.565   12.365 0.000000 12.36501 
1 1 1  -30  -19   17 o   23.985   9.4831   5.7334   7.7177   0.0000   0.0000   5.7334   7.7177  ?   ?    23.985   9.4831 0.000000 9.483134 
1 1 1  -30  -19   18 f   36.377   12.358   20.183   12.303   0.0000   0.0000   20.183   12.303  ?   ?    36.377   12.358 0.000000 12.35759 
1 1 1  -30  -19   19 o   26.026   12.756 -20.4186   25.809   0.0000   0.0000 -20.4186   25.809  ?   ?    26.026   12.756 0.000000 12.75605 
1 1 1  -30  -19   20 o   30.252   14.384   3.3264   27.206   0.0000   0.0000   3.3264   27.206  ?   ?    30.252   14.384 0.000000 14.38431 
1 1 1  -30  -18    1 o  128.802   8.8720  194.703   26.037  246.962   38.930  152.408   35.022  143.852   11.912  111.924   13.952 31.92722 18.34492 
1 1 1  -30  -18    2 o  121.202   9.8744  173.845   27.198  161.015   38.274  186.933   38.658  114.337   14.961  123.898   13.847 -9.560699 20.38528 
1 1 1  -30  -18    3 o   96.347   11.158  111.642   24.190  100.810   34.211  122.472   34.207   88.621   17.461   98.894   15.606 -10.27300 23.41821 
1 1 1  -30  -18    4 o   41.135   17.004   9.8190   26.090   0.0000   0.0000   9.8190   26.090  ?   ?    41.135   17.004 0.000000 17.00417 
1 1 1  -30  -18    5 o   21.745   10.532 -25.0527   16.193 -36.8363   23.097 -13.6617   22.709   25.516   12.410   30.539   14.060 -5.022429 18.75322 
1 1 1  -30  -18    6 o  121.120   10.224  176.689   28.124  230.498   38.821  117.252   40.800  136.869   12.511   92.477   19.840 44.39191 23.45517 
1 1 1  -30  -18    7 o   41.619   18.739  -4.5381   37.592   0.0000   0.0000  -4.5381   37.592  ?   ?    41.619   18.739 0.000000 18.73903 
1 1 1  -30  -18    9 o   85.876   13.379   95.566   25.481   85.365   31.550  114.701   43.211   77.453   18.097   86.339   21.824 -8.885437 28.35115 
1 1 1  -30  -18   10 o   37.190   17.390 -15.5390   36.852   0.0000   0.0000 -15.5390   36.852  ?   ?    37.190   17.390 0.000000 17.38967 
1 1 1  -30  -18   11 o   47.611   16.036   31.831   20.715   42.766   24.820   6.7211   37.609   53.731   17.534   41.900   18.814 11.83095 25.71842 
1 1 1  -30  -18   12 o   23.994   11.020  -6.5792   13.835   0.0000   0.0000  -6.5792   13.835  ?   ?    23.994   11.020 0.000000 11.02045 
1 1 1  -30  -18   13 o   49.727   14.852   36.147   18.223   0.0000   0.0000   36.147   18.223  ?   ?    49.727   14.852 0.000000 14.85196 
1 1 1  -30  -18   14 o   41.847   12.636   24.643   13.137   0.0000   0.0000   24.643   13.137  ?   ?    41.847   12.636 0.000000 12.63572 
1 1 1  -30  -18   15 o   34.468   11.914   16.042   11.448   0.0000   0.0000   16.042   11.448  ?   ?    34.468   11.914 0.000000 11.91410 
1 1 1  -30  -18   16 o   54.723   11.775   42.270   14.333   0.0000   0.0000   42.270   14.333  ?   ?    54.723   11.775 0.000000 11.77491 
1 1 1  -30  -18   17 o   73.880   10.015   73.184   16.526   0.0000   0.0000   73.184   16.526  ?   ?    73.880   10.015 0.000000 10.01524 
1 1 1  -30  -18   18 o   54.709   11.579   43.118   14.069   0.0000   0.0000   43.118   14.069  ?   ?    54.709   11.579 0.000000 11.57897 
1 1 1  -30  -18   19 o   44.192   12.624   30.698   13.424   0.0000   0.0000   30.698   13.424  ?   ?    44.192   12.624 0.000000 12.62351 
1 1 1  -30  -18   20 o   29.196   14.158  -8.7308   29.486   0.0000   0.0000  -8.7308   29.486  ?   ?    29.196   14.158 0.000000 14.15794 
1 1 1  -30  -18   21 o   36.741   16.879   29.285   32.477   0.0000   0.0000   29.285   32.477  ?   ?    36.741   16.879 0.000000 16.87854 
1 1 1  -30  -17    1 o   57.729   11.617   40.672   14.842   35.216   22.403   44.940   19.813   53.567   16.565   60.044   14.549 -6.476856 22.04686 
1 1 1  -30  -17    2 o  153.088   9.1579  275.037   31.992  265.449   44.587  285.213   45.931  148.526   13.233  154.047   13.131 -5.520767 18.64279 
1 1 1  -30  -17    3 o   75.445   11.957   69.224   19.991   59.072   29.868   77.462   26.906   67.499   18.673   78.525   15.497 -11.02593 24.26577 
1 1 1  -30  -17    4 o   24.402   11.498 -16.9411   16.651 -47.2443   23.887   11.702   23.224   24.521   12.069   40.486   16.302 -15.96453 20.28307 
1 1 1  -30  -17    5 o   97.249   11.200  114.261   24.513  107.736   34.701  120.761   34.633   91.387   17.195   97.544   16.045 -6.156616 23.51821 
1 1 1  -30  -17    6 o  210.352   9.3904  525.311   45.168  515.418   63.277  535.589   64.495  204.575   13.569  208.559   13.563 -3.984085 19.18553 
1 1 1  -30  -17    8 o   73.408   18.941   75.622   32.086   0.0000   0.0000   75.622   32.086  ?   ?    73.408   18.941 0.000000 18.94090 
1 1 1  -30  -17    9 o   75.355   22.784   88.646   42.691   0.0000   0.0000   88.646   42.691  ?   ?    75.355   22.784 0.000000 22.78384 
1 1 1  -30  -17   10 o   35.201   14.757   7.6827   20.053   8.1608   23.616   6.4473   37.964   37.359   15.856   43.209   19.185 -5.850368 24.88953 
1 1 1  -30  -17   11 o   85.146   13.014   94.983   24.597  116.872   30.340   53.007   42.014   93.063   14.710   57.680   22.323 35.38292 26.73375 
1 1 1  -30  -17   12 o   29.509   13.234  -2.5033   18.543   3.8907   21.597 -20.4367   36.169   33.817   14.761   35.200   16.693 -1.383434 22.28294 
1 1 1  -30  -17   13 o   75.631   11.659   75.079   19.566   0.0000   0.0000   75.079   19.566  ?   ?    75.631   11.659 0.000000 11.65923 
1 1 1  -30  -17   14 o  134.920   10.634  235.287   32.626   0.0000   0.0000  235.287   32.626  ?   ?   134.920   10.634 0.000000 10.63431 
1 1 1  -30  -17   15 o   67.360   12.199   62.432   18.144   0.0000   0.0000   62.432   18.144  ?   ?    67.360   12.199 0.000000 12.19909 
1 1 1  -30  -17   16 o   26.608   10.971   5.7261   10.823   0.0000   0.0000   5.7261   10.823  ?   ?    26.608   10.971 0.000000 10.97092 
1 1 1  -30  -17   17 o   44.645   11.898   28.638   12.397   0.0000   0.0000   28.638   12.397  ?   ?    44.645   11.898 0.000000 11.89826 
1 1 1  -30  -17   18 o   28.097   11.045   8.8851   10.415   0.0000   0.0000   8.8851   10.415  ?   ?    28.097   11.045 0.000000 11.04491 
1 1 1  -30  -17   19 o   61.353   10.633   52.656   14.414   0.0000   0.0000   52.656   14.414  ?   ?    61.353   10.633 0.000000 10.63325 
1 1 1  -30  -17   20 o   33.284   11.814   16.595   11.305   0.0000   0.0000   16.595   11.305  ?   ?    33.284   11.814 0.000000 11.81412 
1 1 1  -30  -17   21 o   38.250   17.363   32.287   33.060   0.0000   0.0000   32.287   33.060  ?   ?    38.250   17.363 0.000000 17.36323 
1 1 1  -30  -16    1 o  200.269   8.7545  468.057   40.096  534.062   58.139  408.191   55.369  212.326   11.993  184.930   13.146 27.39607 17.79508 
1 1 1  -30  -16    2 o  188.791   8.7197  416.371   37.637  457.046   54.725  379.866   51.844  196.062   12.237  178.397   12.761 17.66507 17.68005 
1 1 1  -30  -16    3 o   47.778   14.970   27.647   18.231   30.982   24.929   23.813   26.731   51.403   17.588   48.246   18.006 3.157227 25.17048 
1 1 1  -30  -16    4 o  140.104   9.4678  231.526   30.230  246.457   42.564  216.328   42.942  142.746   13.155  133.039   14.305 9.707230 19.43381 
1 1 1  -30  -16    5 o  170.863   9.3142  344.495   36.346  381.403   51.408  307.609   51.392  177.667   12.706  158.383   14.309 19.28377 19.13564 
1 1 1  -30  -16    6 o  144.234   13.721  255.980   44.823  255.980   44.823   0.0000   0.0000  144.234   13.721  ?   ?  0.000000 13.72103 
1 1 1  -30  -16    7 o   72.038   13.320   65.338   21.187   45.562   29.534   86.304   30.410   58.661   19.126   81.073   16.910 -22.41134 25.52976 
1 1 1  -30  -16    8 o  128.818   13.550  208.158   39.417   0.0000   0.0000  208.158   39.417  ?   ?   128.818   13.550 0.000000 13.55046 
1 1 1  -30  -16    9 o   51.630   18.476   34.753   27.705   0.0000   0.0000   34.753   27.705  ?   ?    51.630   18.476 0.000000 18.47648 
1 1 1  -30  -16   10 o   61.251   15.089   50.590   21.047   63.592   27.610   32.554   32.519   67.115   17.696   50.752   19.640 16.36255 26.43641 
1 1 1  -30  -16   11 o   71.954   14.883   70.119   23.740   68.005   29.132   74.297   40.959   68.180   18.270   67.401   22.547 0.7790833 29.02003 
1 1 1  -30  -16   12 o   61.763   14.942   53.009   20.925   51.854   27.523   54.590   32.210   58.602   18.398   58.965   19.995 -0.3630791 27.17177 
1 1 1  -30  -16   13 o   83.334   12.637   91.961   23.384   88.206   31.173   96.793   35.363   76.314   18.095   78.112   19.743 -1.797768 26.78047 
1 1 1  -30  -16   14 o   50.692   13.351   35.951   15.728   0.0000   0.0000   35.951   15.728  ?   ?    50.692   13.351 0.000000 13.35139 
1 1 1  -30  -16   15 o   26.699   11.233   4.1798   11.683   0.0000   0.0000   4.1798   11.683  ?   ?    26.699   11.233 0.000000 11.23258 
1 1 1  -30  -16   16 o   39.245   12.109   21.581   11.980   0.0000   0.0000   21.581   11.980  ?   ?    39.245   12.109 0.000000 12.10933 
1 1 1  -30  -16   17 o   80.769   9.5770   85.026   17.388   0.0000   0.0000   85.026   17.388  ?   ?    80.769   9.5770 0.000000 9.576973 
1 1 1  -30  -16   18 f   56.234   11.504   44.285   14.330   0.0000   0.0000   44.285   14.330  ?   ?    56.234   11.504 0.000000 11.50410 
1 1 1  -30  -16   19 o   96.632   9.1378  122.673   20.002   0.0000   0.0000  122.673   20.002  ?   ?    96.632   9.1378 0.000000 9.137801 
1 1 1  -30  -16   20 o   58.599   11.325   49.670   14.663   0.0000   0.0000   49.670   14.663  ?   ?    58.599   11.325 0.000000 11.32533 
1 1 1  -30  -16   21 o   31.120   11.581   13.903   11.041   0.0000   0.0000   13.903   11.041  ?   ?    31.120   11.581 0.000000 11.58082 
1 1 1  -30  -16   22 o   36.347   16.769   22.762   32.547   0.0000   0.0000   22.762   32.547  ?   ?    36.347   16.769 0.000000 16.76945 
1 1 1  -30  -15    1 o  138.200   8.5156  222.883   26.848  255.135   40.583  197.782   35.802  146.582   12.187  128.915   12.262 17.66661 17.28838 
1 1 1  -30  -15    2 o  155.475   8.6235  282.212   30.615  323.028   45.258  247.776   41.570  164.982   12.049  144.101   12.714 20.88054 17.51667 
1 1 1  -30  -15    3 o   49.183   12.957   29.817   14.811   37.930   24.948   25.401   18.405   55.575   17.526   46.380   15.097 9.194885 23.13144 
1 1 1  -30  -15    4 o   38.194   14.432   13.556   17.287   12.016   23.595   15.341   25.398   41.085   16.470   43.588   17.213 -2.503204 23.82298 
1 1 1  -30  -15    5 o   83.582   17.052   89.169   31.566   89.169   31.566   0.0000   0.0000   83.582   17.052  ?   ?  0.000000 17.05244 
1 1 1  -30  -15    6 o   35.714   13.778   11.144   15.969 -31.2056   25.870   37.214   20.297   28.942   13.835   54.126   15.542 -25.18428 20.80756 
1 1 1  -30  -15    7 o  118.262   10.006  167.298   26.873  143.386   38.001  191.219   38.008  105.986   16.150  124.418   13.544 -18.43239 21.07754 
1 1 1  -30  -15    8 o   76.099   16.342   76.115   27.658   0.0000   0.0000   76.115   27.658  ?   ?    76.099   16.342 0.000000 16.34230 
1 1 1  -30  -15    9 o   57.760   18.625   45.597   28.051   0.0000   0.0000   45.597   28.051  ?   ?    57.760   18.625 0.000000 18.62485 
1 1 1  -30  -15   10 o   71.347   18.502   71.922   30.513   0.0000   0.0000   71.922   30.513  ?   ?    71.347   18.502 0.000000 18.50202 
1 1 1  -30  -15   11 o   70.491   13.411   64.993   20.880  110.793   29.056   16.088   30.024   91.811   14.268   43.293   18.097 48.51854 23.04499 
1 1 1  -30  -15   12 o  135.011   10.051  225.267   30.884  242.121   41.964  205.352   45.617  135.987   13.645  121.426   16.840 14.56084 21.67479 
1 1 1  -30  -15   13 o   22.523   10.693 -14.7636   14.920 -24.5153   21.666  -5.9681   20.577   25.860   12.440   29.871   13.613 -4.011328 18.44104 
1 1 1  -30  -15   14 o   45.769   15.706   29.865   19.884   39.839   26.757   17.563   29.716   50.927   18.165   41.708   17.747 9.218468 25.39574 
1 1 1  -30  -15   15 o   43.285   12.147   25.692   12.542   0.0000   0.0000   25.692   12.542  ?   ?    43.285   12.147 0.000000 12.14709 
1 1 1  -30  -15   16 o  130.152   10.630  221.212   31.440   0.0000   0.0000  221.212   31.440  ?   ?   130.152   10.630 0.000000 10.63004 
1 1 1  -30  -15   17 o   66.792   10.482   59.260   15.521   0.0000   0.0000   59.260   15.521  ?   ?    66.792   10.482 0.000000 10.48171 
1 1 1  -30  -15   18 o   63.925   10.807   55.259   15.273   0.0000   0.0000   55.259   15.273  ?   ?    63.925   10.807 0.000000 10.80690 
1 1 1  -30  -15   19 o   34.996   11.944   17.353   11.495   0.0000   0.0000   17.353   11.495  ?   ?    34.996   11.944 0.000000 11.94394 
1 1 1  -30  -15   20 o   71.092   10.127   69.131   16.039   0.0000   0.0000   69.131   16.039  ?   ?    71.092   10.127 0.000000 10.12711 
1 1 1  -30  -15   21 o   47.173   11.641   33.190   12.511   0.0000   0.0000   33.190   12.511  ?   ?    47.173   11.641 0.000000 11.64092 
1 1 1  -30  -15   22 o   29.249   11.328   11.251   10.826   0.0000   0.0000   11.251   10.826  ?   ?    29.249   11.328 0.000000 11.32835 
1 1 1  -30  -14    1 o  138.835   14.518  231.811   45.524  231.811   45.524   0.0000   0.0000  138.835   14.518  ?   ?  0.000000 14.51797 
1 1 1  -30  -14    2 o   57.746   11.921   40.642   15.258   30.022   25.420   46.623   19.076   51.403   17.754   61.482   13.866 -10.07873 22.52709 
1 1 1  -30  -14    3 o  184.119   8.6237  395.496   36.298  417.824   53.443  376.376   49.455  187.475   12.507  178.056   12.189 9.419525 17.46425 
1 1 1  -30  -14    4 o  204.120   13.004  498.451   60.532  498.451   60.532   0.0000   0.0000  204.120   13.004  ?   ?  0.000000 13.00357 
1 1 1  -30  -14    5 o  179.730   8.9162  378.853   36.622  418.539   52.415  341.003   51.189  187.059   12.291  168.112   13.393 18.94655 18.17819 
1 1 1  -30  -14    6 o   96.423   10.846  111.528   23.558  100.223   33.176  123.026   33.459   88.626   16.947   99.350   15.171 -10.72471 22.74530 
1 1 1  -30  -14    7 o   52.791   18.275   34.061   26.942   0.0000   0.0000   34.061   26.942  ?   ?    52.791   18.275 0.000000 18.27542 
1 1 1  -30  -14    8 o   45.992   17.652   21.881   26.117   0.0000   0.0000   21.881   26.117  ?   ?    45.992   17.652 0.000000 17.65249 
1 1 1  -30  -14    9 o  115.990   9.8401  162.087   25.918  195.754   37.745  132.048   35.653  125.090   13.369  100.761   15.966 24.32818 20.82459 
1 1 1  -30  -14   10 o   46.773   17.727   25.390   26.128   0.0000   0.0000   25.390   26.128  ?   ?    46.773   17.727 0.000000 17.72747 
1 1 1  -30  -14   12 o  127.874   10.503  202.502   30.519  184.713   42.691  221.093   43.644  116.133   16.499  128.835   15.061 -12.70125 22.33975 
1 1 1  -30  -14   13 o  113.731   10.187  161.046   26.278  141.908   37.313  179.881   37.016  100.333   16.817  116.124   14.200 -15.79139 22.01014 
1 1 1  -30  -14   14 o   36.648   14.655   13.913   18.634 -18.6214   25.001   54.574   27.950   29.361   13.910   59.206   18.533 -29.84517 23.17295 
1 1 1  -30  -14   15 f   56.178   20.005   53.585   32.437   0.0000   0.0000   53.585   32.437  ?   ?    56.178   20.005 0.000000 20.00454 
1 1 1  -30  -14   16 f   33.937   12.572   14.244   12.984   0.0000   0.0000   14.244   12.984  ?   ?    33.937   12.572 0.000000 12.57164 
1 1 1  -30  -14   17 o   27.523   10.887   7.3972   10.175   0.0000   0.0000   7.3972   10.175  ?   ?    27.523   10.887 0.000000 10.88669 
1 1 1  -30  -14   18 o   29.641   11.379   10.008   10.854   0.0000   0.0000   10.008   10.854  ?   ?    29.641   11.379 0.000000 11.37916 
1 1 1  -30  -14   19 o   46.129   12.050   30.591   12.880   0.0000   0.0000   30.591   12.880  ?   ?    46.129   12.050 0.000000 12.05010 
1 1 1  -30  -14   20 o   28.942   13.986 -16.7286   28.137   0.0000   0.0000 -16.7286   28.137  ?   ?    28.942   13.986 0.000000 13.98563 
1 1 1  -30  -14   21 o   47.700   11.780   33.688   12.804   0.0000   0.0000   33.688   12.804  ?   ?    47.700   11.780 0.000000 11.78031 
1 1 1  -30  -14   22 o   50.181   11.883   37.517   13.457   0.0000   0.0000   37.517   13.457  ?   ?    50.181   11.883 0.000000 11.88266 
1 1 1  -30  -13    1 o   93.254   18.054  108.388   37.200  108.388   37.200   0.0000   0.0000   93.254   18.054  ?   ?  0.000000 18.05366 
1 1 1  -30  -13    2 f  182.966   8.6815  389.923   36.310  483.934   53.902  311.823   49.129  202.625   11.653  161.779   13.366 40.84621 17.73279 
1 1 1  -30  -13    3 o   92.490   9.5140  100.799   19.885   99.043   31.131  102.009   25.844   89.659   15.719   92.144   12.562 -2.485100 20.12153 
1 1 1  -30  -13    4 o   41.587   13.021   20.507   13.796   23.845   24.129   18.886   16.816   47.431   17.208   41.471   14.434 5.959354 22.46004 
1 1 1  -30  -13    5 o  171.985   9.0965  346.826   35.737  311.664   49.947  383.708   51.154  160.741   13.684  179.154   12.534 -18.41313 18.55721 
1 1 1  -30  -13    6 o  128.637   14.037  201.975   40.724   0.0000   0.0000  201.975   40.724  ?   ?   128.637   14.037 0.000000 14.03737 
1 1 1  -30  -13    7 o   87.971   11.542   93.821   22.716   62.578   32.442  123.876   31.819   68.644   19.629   99.947   14.294 -31.30280 24.28224 
1 1 1  -30  -13    8 o  137.688   9.5421  225.565   29.933  197.324   42.372  253.696   42.290  125.406   15.038  143.902   12.958 -18.49586 19.85117 
1 1 1  -30  -13    9 o   57.781   14.884   43.418   19.836   63.141   28.032   23.639   28.072   68.467   17.723   47.255   18.258 21.21215 25.44555 
1 1 1  -30  -13   10 o   39.215   16.186   10.642   23.593   0.0000   0.0000   10.642   23.593  ?   ?    39.215   16.186 0.000000 16.18629 
1 1 1  -30  -13   11 o   66.217   18.279   61.837   28.657   0.0000   0.0000   61.837   28.657  ?   ?    66.217   18.279 0.000000 18.27943 
1 1 1  -30  -13   12 o   31.432   14.154  -4.8221   21.452   0.0000   0.0000  -4.8221   21.452  ?   ?    31.432   14.154 0.000000 14.15359 
1 1 1  -30  -13   13 o  107.788   10.948  145.774   26.677  147.233   36.572  144.115   38.998  103.705   15.889  100.924   17.489 2.781761 23.62880 
1 1 1  -30  -13   14 o   27.953   12.624  -4.2788   17.213 -14.5372   23.095   8.5405   25.818   29.225   13.698   37.799   16.320 -8.574142 21.30719 
1 1 1  -30  -13   15 o   55.557   15.514   44.930   20.512   56.480   27.667   30.831   30.567   59.815   18.393   46.874   18.761 12.94016 26.27319 
1 1 1  -30  -13   16 o   63.645   11.603   53.989   16.306   0.0000   0.0000   53.989   16.306  ?   ?    63.645   11.603 0.000000 11.60310 
1 1 1  -30  -13   17 o   27.449   11.288   5.8379   11.420   0.0000   0.0000   5.8379   11.420  ?   ?    27.449   11.288 0.000000 11.28846 
1 1 1  -30  -13   18 o   54.087   10.704   39.151   12.802   0.0000   0.0000   39.151   12.802  ?   ?    54.087   10.704 0.000000 10.70388 
1 1 1  -30  -13   19 o   43.397   12.335   27.079   12.849   0.0000   0.0000   27.079   12.849  ?   ?    43.397   12.335 0.000000 12.33525 
1 1 1  -30  -13   20 o   28.067   11.085   8.6843   10.533   0.0000   0.0000   8.6843   10.533  ?   ?    28.067   11.085 0.000000 11.08454 
1 1 1  -30  -13   21 o   81.508   9.5968   88.896   17.589   0.0000   0.0000   88.896   17.589  ?   ?    81.508   9.5968 0.000000 9.596765 
1 1 1  -30  -13   22 o   27.134   10.787   8.2090   10.037   0.0000   0.0000   8.2090   10.037  ?   ?    27.134   10.787 0.000000 10.78696 
1 1 1  -30  -12    1 o  247.076   13.785  723.700   77.770  723.700   77.770   0.0000   0.0000  247.076   13.785  ?   ?  0.000000 13.78495 
1 1 1  -30  -12    2 o   47.269   18.912   15.777   31.048   15.777   31.048   0.0000   0.0000   47.269   18.912  ?   ?  0.000000 18.91185 
1 1 1  -30  -12    3 o  112.094   16.267  153.743   40.581  153.743   40.581   0.0000   0.0000  112.094   16.267  ?   ?  0.000000 16.26679 
1 1 1  -30  -12    4 o   79.951   10.199   75.969   18.268   93.995   28.922   64.004   23.563   87.488   14.958   71.927   14.784 15.56127 21.03114 
1 1 1  -30  -12    5 o   61.343   14.487   46.904   20.045   0.0000   0.0000   46.904   20.045  ?   ?    61.343   14.487 0.000000 14.48688 
1 1 1  -30  -12    6 o   52.507   14.802   34.391   18.580   49.315   25.075   16.222   27.667   62.212   17.069   45.093   17.915 17.11968 24.74487 
1 1 1  -30  -12    7 o   49.447   14.966   30.372   18.414   28.040   24.796   33.238   27.495   49.367   17.499   52.846   18.452 -3.478668 25.43048 
1 1 1  -30  -12    8 o   47.073   15.334   27.141   18.986  -7.1657   26.649   62.505   27.056   35.451   15.885   69.141   17.153 -33.68945 23.37818 
1 1 1  -30  -12    9 o   37.066   14.687   11.277   18.548   30.005   24.822 -12.4001   27.910   49.668   17.517   34.551   15.788 15.11734 23.58208 
1 1 1  -30  -12   10 o   28.032   12.826  -9.6295   18.500 -34.8048   26.735   13.498   25.625   28.466   13.725   41.609   16.988 -13.14319 21.83938 
1 1 1  -30  -12   11 o   64.983   19.547   60.187   31.480   0.0000   0.0000   60.187   31.480  ?   ?    64.983   19.547 0.000000 19.54658 
1 1 1  -30  -12   12 o   49.931   18.858   31.786   29.507   0.0000   0.0000   31.786   29.507  ?   ?    49.931   18.858 0.000000 18.85819 
1 1 1  -30  -12   13 o   71.926   13.765   68.420   21.870   47.256   29.962   92.554   31.995   56.711   19.284   80.551   17.801 -23.83994 26.24424 
1 1 1  -30  -12   14 o   26.200   12.106  -9.3303   17.051   1.6141   22.953 -22.8092   25.472   34.098   15.039   29.066   13.848 5.032259 20.44355 
1 1 1  -30  -12   15 o   46.590   18.436   29.532   29.191   0.0000   0.0000   29.532   29.191  ?   ?    46.590   18.436 0.000000 18.43598 
1 1 1  -30  -12   16 o  110.718   11.616  160.337   29.045  181.032   41.185  139.859   40.968  110.954   16.710   93.254   19.778 17.69969 25.89160 
1 1 1  -30  -12   17 o   57.269   11.674   44.218   14.806   0.0000   0.0000   44.218   14.806  ?   ?    57.269   11.674 0.000000 11.67436 
1 1 1  -30  -12   18 o   33.069   12.395   13.343   12.693   0.0000   0.0000   13.343   12.693  ?   ?    33.069   12.395 0.000000 12.39451 
1 1 1  -30  -12   19 o  104.181   8.8657  137.805   20.973   0.0000   0.0000  137.805   20.973  ?   ?   104.181   8.8657 0.000000 8.865736 
1 1 1  -30  -12   20 o   36.084   11.841   18.414   11.311   0.0000   0.0000   18.414   11.311  ?   ?    36.084   11.841 0.000000 11.84079 
1 1 1  -30  -12   21 o   56.320   11.408   44.907   14.224   0.0000   0.0000   44.907   14.224  ?   ?    56.320   11.408 0.000000 11.40850 
1 1 1  -30  -12   22 o   48.931   19.505   53.544   32.904   0.0000   0.0000   53.544   32.904  ?   ?    48.931   19.505 0.000000 19.50505 
1 1 1  -30  -11    1 o  100.254   15.176  121.709   33.788  121.709   33.788   0.0000   0.0000  100.254   15.176  ?   ?  0.000000 15.17557 
1 1 1  -30  -11    2 o  134.176   13.455  214.502   40.828  214.502   40.828   0.0000   0.0000  134.176   13.455  ?   ?  0.000000 13.45487 
1 1 1  -30  -11    3 o  131.271   14.890  207.537   44.019  207.537   44.019   0.0000   0.0000  131.271   14.890  ?   ?  0.000000 14.89023 
1 1 1  -30  -11    4 o  133.843   11.779  212.394   35.774   0.0000   0.0000  212.394   35.774  ?   ?   133.843   11.779 0.000000 11.77935 
1 1 1  -30  -11    5 o  126.650   8.7540  187.785   25.260  189.256   37.830  186.601   33.933  125.444   13.360  125.125   11.976 0.3194122 17.94185 
1 1 1  -30  -11    6 o   63.967   11.502   49.757   16.247   52.138   26.685   48.354   20.480   63.961   17.632   62.174   14.616 1.786564 22.90291 
1 1 1  -30  -11    7 o  301.802   10.229  1076.05   70.666  1090.70   99.779  1061.30  100.095  299.304   14.586  294.916   14.853 4.387360 20.81740 
1 1 1  -30  -11    8 o   46.922   14.819   27.082   17.831   28.607   24.475   25.356   26.032   49.382   17.397   48.157   17.808 1.225216 24.89494 
1 1 1  -30  -11    9 f  119.634   10.413  171.984   28.274  185.077   38.584  156.799   41.552  121.910   14.063  110.155   17.001 11.75502 22.06407 
1 1 1  -30  -11   10 o   68.135   14.501   59.860   21.954   66.545   29.227   51.205   33.256   70.054   18.078   61.230   20.312 8.824528 27.19205 
1 1 1  -30  -11   11 o  100.625   10.182  123.113   23.166  146.076   31.948   97.652   33.640  107.687   13.218   84.662   17.894 23.02462 22.24652 
1 1 1  -30  -11   12 o  115.759   14.459  173.514   37.536   0.0000   0.0000  173.514   37.536  ?   ?   115.759   14.459 0.000000 14.45913 
1 1 1  -30  -11   13 o   60.636   19.388   54.182   30.444   0.0000   0.0000   54.182   30.444  ?   ?    60.636   19.388 0.000000 19.38849 
1 1 1  -30  -11   14 o   31.080   13.422   2.5602   17.471  -7.2687   23.741   14.171   25.804   31.914   14.575   40.389   16.822 -8.475082 22.25733 
1 1 1  -30  -11   15 o   79.205   12.980   83.215   22.753   84.533   31.045   81.685   33.444   74.957   18.242   72.017   19.695 2.940086 26.84476 
1 1 1  -30  -11   16 o   31.988   13.715   5.3260   17.992 -18.7592   24.127   35.501   27.006   28.556   13.568   48.674   18.112 -20.11880 22.63052 
1 1 1  -30  -11   17 o   25.922   12.618 -30.2496   24.015   0.0000   0.0000 -30.2496   24.015  ?   ?    25.922   12.618 0.000000 12.61763 
1 1 1  -30  -11   18 o   33.181   12.310   13.402   12.457   0.0000   0.0000   13.402   12.457  ?   ?    33.181   12.310 0.000000 12.30988 
1 1 1  -30  -11   19 o   44.892   13.040   28.976   14.212   0.0000   0.0000   28.976   14.212  ?   ?    44.892   13.040 0.000000 13.04025 
1 1 1  -30  -11   20 o   60.637   10.985   50.116   14.707   0.0000   0.0000   50.116   14.707  ?   ?    60.637   10.985 0.000000 10.98467 
1 1 1  -30  -11   21 o   23.006   10.170   0.2185   10.554   0.0000   0.0000   0.2185   10.554  ?   ?    23.006   10.170 0.000000 10.17023 
1 1 1  -30  -11   22 o   23.564   10.274   1.6038   10.440   0.0000   0.0000   1.6038   10.440  ?   ?    23.564   10.274 0.000000 10.27438 
1 1 1  -30  -10    1 o  183.714   13.186  398.736   55.164  398.736   55.164   0.0000   0.0000  183.714   13.186  ?   ?  0.000000 13.18597 
1 1 1  -30  -10    2 f  179.855   13.612  383.678   55.707  383.678   55.707   0.0000   0.0000  179.855   13.612  ?   ?  0.000000 13.61199 
1 1 1  -30  -10    3 o  224.775   13.654  599.270   70.024  599.270   70.024   0.0000   0.0000  224.775   13.654  ?   ?  0.000000 13.65386 
1 1 1  -30  -10    4 o  104.267   9.2767  127.555   21.942   56.012   37.931  163.537   26.900   67.190   21.657  117.940   10.045 -50.75044 23.87328 
1 1 1  -30  -10    5 o  111.896   9.3163  147.062   23.681  142.407   38.226  149.962   30.168  107.664   15.971  112.161   11.915 -4.496941 19.92598 
1 1 1  -30  -10    6 o  194.377   8.8247  441.826   39.220  512.002   57.004  378.743   54.046  207.544   12.033  177.655   13.369 29.88933 17.98617 
1 1 1  -30  -10    7 o   64.268   14.442   51.763   20.758   49.726   26.934   54.744   32.578   62.306   17.907   65.082   19.949 -2.776306 26.80725 
1 1 1  -30  -10    8 o   73.786   12.475   66.949   20.351   55.631   28.258   79.144   29.332   65.262   18.203   78.465   16.813 -13.20308 24.77966 
1 1 1  -30  -10    9 o  118.203   10.153  167.250   27.247  202.472   36.477  122.793   40.980  128.773   12.514   95.986   19.294 32.78680 22.99669 
1 1 1  -30  -10   10 o  113.584   10.063  155.165   25.931  154.857   36.633  155.473   36.710  110.564   14.827  110.786   14.826 -0.2221985 20.96782 
1 1 1  -30  -10   11 o   31.269   14.705 -21.9485   26.998   0.0000   0.0000 -21.9485   26.998  ?   ?    31.269   14.705 0.000000 14.70471 
1 1 1  -30  -10   12 o   70.439   19.848   71.593   33.416   0.0000   0.0000   71.593   33.416  ?   ?    70.439   19.848 0.000000 19.84844 
1 1 1  -30  -10   13 o   94.134   18.127  124.137   37.698   0.0000   0.0000  124.137   37.698  ?   ?    94.134   18.127 0.000000 18.12665 
1 1 1  -30  -10   14 o   73.487   17.689   77.543   29.440   0.0000   0.0000   77.543   29.440  ?   ?    73.487   17.689 0.000000 17.68942 
1 1 1  -30  -10   15 o   67.685   14.342   62.576   21.562   54.768   29.571   71.439   31.507   59.595   19.114   67.959   19.315 -8.364864 27.17409 
1 1 1  -30  -10   16 o   91.758   11.994  110.020   24.626  123.661   33.888   94.755   35.847   92.557   16.580   76.559   20.153 15.99814 26.09711 
1 1 1  -30  -10   17 o   70.777   14.213   70.186   22.260   90.528   30.259   46.194   32.862   77.034   17.530   52.774   19.908 24.26019 26.52625 
1 1 1  -30  -10   18 o   33.370   12.345   13.451   12.512   0.0000   0.0000   13.451   12.512  ?   ?    33.370   12.345 0.000000 12.34463 
1 1 1  -30  -10   19 f   44.356   13.059   28.033   14.170   0.0000   0.0000   28.033   14.170  ?   ?    44.356   13.059 0.000000 13.05896 
1 1 1  -30  -10   20 o   52.490   11.241   37.841   13.119   0.0000   0.0000   37.841   13.119  ?   ?    52.490   11.241 0.000000 11.24089 
1 1 1  -30  -10   22 o   16.628   7.9804 -10.3642   8.7986   0.0000   0.0000 -10.3642   8.7986  ?   ?    16.628   7.9804 0.000000 7.980410 
1 1 1  -30   -9    1 o  135.614   8.3262  213.660   25.760  258.291   38.586  177.773   34.600  148.322   11.436  122.593   12.486 25.72975 16.93161 
1 1 1  -30   -9    2 o  136.008   13.399  219.737   41.234  219.737   41.234   0.0000   0.0000  136.008   13.399  ?   ?  0.000000 13.39884 
1 1 1  -30   -9    4 o   49.333   19.172   20.802   31.090   20.802   31.090   0.0000   0.0000   49.333   19.172  ?   ?  0.000000 19.17243 
1 1 1  -30   -9    5 o   99.709   10.206  117.454   23.000  156.578   39.013   96.612   28.475  113.337   15.415   88.974   14.456 24.36268 21.13295 
1 1 1  -30   -9    6 o  134.299   9.1021  211.489   27.857  232.150   41.707  194.847   37.431  139.048   13.244  127.402   12.998 11.64671 18.55679 
1 1 1  -30   -9    7 o   20.007   9.5018 -14.1300   11.802 -28.5548   19.770  -6.1431   14.711   24.548   11.827   26.161   11.756 -1.613855 16.67575 
1 1 1  -30   -9    8 o   80.965   11.608   79.532   20.930   71.784   28.936   88.032   30.310   74.575   17.267   83.142   16.485 -8.566444 23.87248 
1 1 1  -30   -9    9 o  111.875   10.158  149.717   25.769  158.375   33.635  137.414   40.095  113.533   13.167  103.042   17.606 10.49108 21.98479 
1 1 1  -30   -9   10 o   59.647   13.682   45.346   18.309   30.685   24.740   63.099   27.224   50.063   17.502   68.948   17.264 -18.88479 24.58384 
1 1 1  -30   -9   11 o   61.134   13.964   48.216   19.139   55.947   24.233   35.398   31.205   64.847   16.317   53.227   19.529 11.61971 25.44846 
1 1 1  -30   -9   12 o   57.188   14.310   42.932   18.712   52.886   23.660   26.310   30.577   62.576   16.325   48.481   18.964 14.09489 25.02284 
1 1 1  -30   -9   13 o   50.061   18.881   31.832   29.555   0.0000   0.0000   31.832   29.555  ?   ?    50.061   18.881 0.000000 18.88097 
1 1 1  -30   -9   14 o   40.401   17.223   10.649   28.075   0.0000   0.0000   10.649   28.075  ?   ?    40.401   17.223 0.000000 17.22263 
1 1 1  -30   -9   15 o   41.882   15.323   22.139   19.189   24.130   25.232   19.409   29.550   44.324   17.259   43.534   18.055 0.7896309 24.97748 
1 1 1  -30   -9   16 o   26.887   12.392  -8.2935   17.704 -37.5885   23.141   33.060   27.494   24.425   11.993   48.166   18.201 -23.74190 21.79690 
1 1 1  -30   -9   17 o  104.054   11.544  140.746   27.074  145.987   36.905  134.640   39.839  100.079   16.672   92.561   19.397 7.517929 25.57703 
1 1 1  -30   -9   18 o   85.567   8.0626   90.046   15.629   92.609   32.702   89.287   17.793   76.126   18.841   84.225   9.3738 -8.099060 21.04434 
1 1 1  -30   -9   19 o   47.467   13.141   31.945   14.787   0.0000   0.0000   31.945   14.787  ?   ?    47.467   13.141 0.000000 13.14118 
1 1 1  -30   -9   21 o   34.668   11.430   16.503   10.535   0.0000   0.0000   16.503   10.535  ?   ?    34.668   11.430 0.000000 11.42991 
1 1 1  -30   -9   22 f   39.759   12.133   22.729   12.068   0.0000   0.0000   22.729   12.068  ?   ?    39.759   12.133 0.000000 12.13255 
1 1 1  -30   -8    1 o  188.470   8.5149  412.008   36.694  480.724   53.341  350.277   50.558  202.644   11.530  172.413   12.885 30.23070 17.29025 
1 1 1  -30   -8    3 o   68.739   20.108   58.911   33.689   58.911   33.689   0.0000   0.0000   68.739   20.108  ?   ?  0.000000 20.10830 
1 1 1  -30   -8    4 o  131.404   15.026  207.931   44.451  207.931   44.451   0.0000   0.0000  131.404   15.026  ?   ?  0.000000 15.02605 
1 1 1  -30   -8    5 o  139.704   9.1274  228.209   29.072  299.496   46.400  182.141   37.301  158.669   12.867  123.296   13.413 35.37370 18.58633 
1 1 1  -30   -8    6 o  132.913   9.2592  207.190   28.036  237.000   44.527  187.610   36.087  140.219   14.041  125.171   12.754 15.04838 18.96898 
1 1 1  -30   -8    7 o  193.278   8.8396  437.388   39.063  462.775   56.816  414.628   53.794  196.674   12.669  186.114   12.684 10.55981 17.92726 
1 1 1  -30   -8    8 o  246.477   9.6610  716.128   54.482  638.829   75.752  798.958   78.415  228.835   14.515  257.181   13.346 -28.34650 19.71802 
1 1 1  -30   -8    9 o  159.473   9.3389  301.024   33.992  297.110   45.977  305.742   50.482  156.183   12.958  157.591   14.123 -1.408646 19.16689 
1 1 1  -30   -8   10 o   57.378   14.891   42.421   19.755   40.404   25.565   45.412   31.125   55.802   17.759   58.854   19.654 -3.051567 26.48876 
1 1 1  -30   -8   11 o   50.070   14.366   32.268   17.349   19.956   23.657   46.596   25.520   43.825   16.806   58.994   17.566 -15.16887 24.31005 
1 1 1  -30   -8   12 o   82.900   12.006   85.762   22.153   72.358   28.872  104.949   34.543   72.841   17.508   87.986   17.739 -15.14492 24.92352 
1 1 1  -30   -8   13 o  170.768   9.5204  352.338   37.123  361.594   50.834  341.761   54.340  169.068   13.221  162.521   14.746 6.546799 19.80447 
1 1 1  -30   -8   14 o   57.482   19.637   48.131   31.073   0.0000   0.0000   48.131   31.073  ?   ?    57.482   19.637 0.000000 19.63695 
1 1 1  -30   -8   15 o   36.322   16.226   0.0008   27.582   0.0000   0.0000   0.0008   27.582  ?   ?    36.322   16.226 0.000000 16.22563 
1 1 1  -30   -8   16 o  138.507   10.277  239.964   32.399  227.083   44.532  254.451   47.226  128.314   15.449  135.887   15.433 -7.572266 21.83745 
1 1 1  -30   -8   17 o  111.004   11.003  157.703   27.630  165.674   40.607  150.831   37.705  106.404   17.236  102.164   16.674 4.240211 23.98139 
1 1 1  -30   -8   19 o   48.604   19.184   38.042   31.532   0.0000   0.0000   38.042   31.532  ?   ?    48.604   19.184 0.000000 19.18360 
1 1 1  -30   -8   20 o   24.234   10.042   3.8114   9.1301   0.0000   0.0000   3.8114   9.1301  ?   ?    24.234   10.042 0.000000 10.04219 
1 1 1  -30   -8   21 o   42.065   11.963   25.043   12.083   0.0000   0.0000   25.043   12.083  ?   ?    42.065   11.963 0.000000 11.96344 
1 1 1  -30   -8   22 o   72.616   9.9008   69.279   16.053   0.0000   0.0000   69.279   16.053  ?   ?    72.616   9.9008 0.000000 9.900794 
1 1 1  -30   -7    1 o  114.459   11.199  154.038   29.010   0.0000   0.0000  154.038   29.010  ?   ?   114.459   11.199 0.000000 11.19932 
1 1 1  -30   -7    2 o  169.447   8.4176  333.183   32.596  358.010   47.540  311.156   44.778  174.600   11.949  162.673   12.094 11.92744 17.00145 
1 1 1  -30   -7    3 o  103.738   13.655  128.767   31.686  128.767   31.686   0.0000   0.0000  103.738   13.655  ?   ?  0.000000 13.65518 
1 1 1  -30   -7    4 o  214.282   13.659  544.713   66.747  544.713   66.747   0.0000   0.0000  214.282   13.659  ?   ?  0.000000 13.65880 
1 1 1  -30   -7    5 o  167.667   13.833  335.688   52.697  335.688   52.697   0.0000   0.0000  167.667   13.833  ?   ?  0.000000 13.83312 
1 1 1  -30   -7    6 o  102.802   13.123  127.305   30.223   0.0000   0.0000  127.305   30.223  ?   ?   102.802   13.123 0.000000 13.12322 
1 1 1  -30   -7    7 o  278.592   9.8122  911.450   62.568  878.727   89.380  942.894   87.616  269.746   14.507  280.229   13.680 -10.48340 19.93999 
1 1 1  -30   -7    8 o  133.236   8.8314  208.789   26.822  208.217   38.566  209.325   37.329  131.146   12.999  131.752   12.509 -0.6066895 18.03982 
1 1 1  -30   -7    9 o   29.960   12.561   2.8631   14.529   27.797   17.352 -55.6052   26.572   47.357   14.567   25.283   12.497 22.07417 19.19331 
1 1 1  -30   -7   10 o   47.803   14.534   28.708   17.339   25.416   21.805   34.369   28.595   46.541   16.418   53.025   18.793 -6.483654 24.95448 
1 1 1  -30   -7   11 o  132.804   9.5370  210.960   28.842  229.737   38.748  187.634   43.189  136.619   12.511  120.818   15.985 15.80048 20.29895 
1 1 1  -30   -7   12 o   47.560   14.815   29.073   17.883   27.598   22.497   31.604   29.477   47.283   16.677   50.867   18.923 -3.584496 25.22327 
1 1 1  -30   -7   13 o   73.371   19.294   76.842   32.877   0.0000   0.0000   76.842   32.877  ?   ?    73.371   19.294 0.000000 19.29353 
1 1 1  -30   -7   14 o   48.654   18.739   29.328   29.502   0.0000   0.0000   29.328   29.502  ?   ?    48.654   18.739 0.000000 18.73907 
1 1 1  -30   -7   15 o   33.504   15.266  -6.7071   25.853   0.0000   0.0000  -6.7071   25.853  ?   ?    33.504   15.266 0.000000 15.26556 
1 1 1  -30   -7   16 o  122.284   10.688  187.928   29.660  195.378   40.807  179.584   43.187  119.585   15.230  112.050   17.375 7.534897 23.10527 
1 1 1  -30   -7   17 o   57.087   15.690   46.979   21.166   31.836   28.421   65.839   31.716   47.606   18.377   63.995   19.696 -16.38961 26.93777 
1 1 1  -30   -7   18 o   44.888   15.696   28.381   19.899   10.933   26.618   50.487   29.961   38.397   16.575   55.913   19.276 -17.51645 25.42257 
1 1 1  -30   -7   19 o   33.434   15.034   0.9419   24.110   0.9419   24.110   0.0000   0.0000   33.434   15.034  ?   ?  0.000000 15.03425 
1 1 1  -30   -7   20 o   39.143   12.769   21.328   13.164   0.0000   0.0000   21.328   13.164  ?   ?    39.143   12.769 0.000000 12.76950 
1 1 1  -30   -7   21 o   37.583   12.610   19.699   12.810   0.0000   0.0000   19.699   12.810  ?   ?    37.583   12.610 0.000000 12.60958 
1 1 1  -30   -7   22 o   26.647   10.739   6.4066   10.089   0.0000   0.0000   6.4066   10.089  ?   ?    26.647   10.739 0.000000 10.73922 
1 1 1  -30   -6    1 o  119.652   8.3164  166.338   22.670  166.236   34.604  166.415   30.005  118.496   12.949  119.054   11.122 -0.5578766 17.07015 
1 1 1  -30   -6    2 o  144.374   8.3764  241.988   27.604  253.474   40.767  232.263   37.512  146.742   12.230  140.571   11.748 6.170670 16.95826 
1 1 1  -30   -6    3 o   40.354   15.673   12.819   20.765   12.819   20.765   0.0000   0.0000   40.354   15.673  ?   ?  0.000000 15.67272 
1 1 1  -30   -6    4 o  124.691   12.917  184.849   36.390  184.849   36.390   0.0000   0.0000  124.691   12.917  ?   ?  0.000000 12.91750 
1 1 1  -30   -6    5 o  240.866   13.906  690.348   76.460  690.348   76.460   0.0000   0.0000  240.866   13.906  ?   ?  0.000000 13.90623 
1 1 1  -30   -6    6 o   98.438   16.788  120.200   36.527  120.200   36.527   0.0000   0.0000   98.438   16.788  ?   ?  0.000000 16.78793 
1 1 1  -30   -6    7 o   75.929   14.843   71.596   24.909   0.0000   0.0000   71.596   24.909  ?   ?    75.929   14.843 0.000000 14.84277 
1 1 1  -30   -6    8 o   91.658   10.025  100.038   20.722  106.435   31.156   94.963   27.751   92.462   15.228   87.635   14.306 4.826683 20.89435 
1 1 1  -30   -6    9 o   73.739   10.759   65.821   17.652   42.309   25.722   86.750   24.268   57.464   17.746   83.913   13.038 -26.44921 22.02094 
1 1 1  -30   -6   10 o  120.371   9.7822  172.834   26.761  163.230   36.060  184.607   39.926  114.665   14.009  121.628   14.611 -6.962631 20.24201 
1 1 1  -30   -6   11 o   73.943   18.628   74.174   31.556   0.0000   0.0000   74.174   31.556  ?   ?    73.943   18.628 0.000000 18.62751 
1 1 1  -30   -6   12 o   62.439   14.320   50.628   20.061   41.894   27.340   60.814   29.526   55.958   18.411   66.366   18.642 -10.40777 26.20121 
1 1 1  -30   -6   13 o   23.896   11.053  -9.7561   14.274  -3.2458   17.833 -21.3682   23.816   29.547   13.132   28.918   13.664 0.6286602 18.95153 
1 1 1  -30   -6   14 o   79.198   12.017   79.420   21.133   80.877   27.558   77.340   32.928   77.190   16.096   72.890   19.375 4.299896 25.18865 
1 1 1  -30   -6   15 o  103.344   17.349  149.161   39.647   0.0000   0.0000  149.161   39.647  ?   ?   103.344   17.349 0.000000 17.34949 
1 1 1  -30   -6   16 o   24.055   11.620 -25.0301   19.384   0.0000   0.0000 -25.0301   19.384  ?   ?    24.055   11.620 0.000000 11.62026 
1 1 1  -30   -6   17 o   26.952   12.845 -20.4385   21.956 -20.4385   21.956   0.0000   0.0000   26.952   12.845  ?   ?  0.000000 12.84525 
1 1 1  -30   -6   18 o   92.710   18.937  131.696   38.886  131.696   38.886   0.0000   0.0000   92.710   18.937  ?   ?  0.000000 18.93725 
1 1 1  -30   -6   19 o   29.853   13.234   0.6229   17.991  -4.7194   23.927   7.5732   27.291   31.748   14.549   37.087   16.377 -5.338825 21.90562 
1 1 1  -30   -6   20 o   28.892   11.533   7.9241   11.520   0.0000   0.0000   7.9241   11.520  ?   ?    28.892   11.533 0.000000 11.53312 
1 1 1  -30   -6   21 o   17.753   8.3820  -8.2480   8.9322   0.0000   0.0000  -8.2480   8.9322  ?   ?    17.753   8.3820 0.000000 8.381972 
1 1 1  -30   -5    1 o  269.807   9.3147  844.474   57.527  949.984   83.178  747.736   79.646  284.711   12.777  252.042   13.838 32.66928 18.83402 
1 1 1  -30   -5    2 o  142.241   8.3634  234.840   27.151  271.381   40.190  204.161   36.825  152.100   11.614  131.596   12.351 20.50374 16.95406 
1 1 1  -30   -5    3 o   78.001   9.8955   71.791   17.297   75.888   26.376   68.700   22.911   78.873   15.138   75.314   13.778 3.559441 20.46886 
1 1 1  -30   -5    4 o  205.903   12.750  500.376   59.886  500.376   59.886   0.0000   0.0000  205.903   12.750  ?   ?  0.000000 12.74976 
1 1 1  -30   -5    5 o  292.718   14.404  1020.67   96.362  1020.67   96.362   0.0000   0.0000  292.718   14.404  ?   ?  0.000000 14.40430 
1 1 1  -30   -5    6 o  141.798   13.513  240.919   43.395  240.919   43.395   0.0000   0.0000  141.798   13.513  ?   ?  0.000000 13.51305 
1 1 1  -30   -5    7 o  175.091   8.7812  358.601   35.134  392.953   51.835  329.408   47.786  181.452   12.538  166.007   12.652 15.44499 17.81242 
1 1 1  -30   -5    8 o  135.938   9.0266  217.400   27.970  228.516   41.272  207.959   38.038  137.391   13.269  131.256   12.804 6.134933 18.43913 
1 1 1  -30   -5    9 o  161.290   8.9650  306.580   33.018  276.153   48.370  333.127   45.180  149.967   14.240  166.433   11.921 -16.46577 18.57119 
1 1 1  -30   -5   10 o  138.801   9.0807  228.190   28.736  270.172   40.270  184.635   41.017  149.436   11.852  121.414   15.059 28.02212 19.16392 
1 1 1  -30   -5   11 o   84.354   11.101   86.880   20.946   89.167   27.512   83.726   32.307   83.540   14.913   79.002   18.212 4.538765 23.53860 
1 1 1  -30   -5   12 o  105.518   10.209  134.807   24.388  121.957   32.510  151.344   36.881   97.406   15.043  108.522   15.245 -11.11610 21.41693 
1 1 1  -30   -5   13 o  117.879   9.8879  168.312   26.474  197.086   36.170  135.108   38.855  125.468   12.752  100.016   17.588 25.45209 21.72457 
1 1 1  -30   -5   14 o   37.581   14.095   15.353   16.421   11.710   20.963   21.140   26.419   37.829   15.395   44.416   17.551 -6.586987 23.34562 
1 1 1  -30   -5   15 o   53.329   18.857   40.186   28.778   0.0000   0.0000   40.186   28.778  ?   ?    53.329   18.857 0.000000 18.85718 
1 1 1  -30   -5   16 o   48.960   18.297   32.779   27.619   0.0000   0.0000   32.779   27.619  ?   ?    48.960   18.297 0.000000 18.29686 
1 1 1  -30   -5   18 o  109.935   11.142  154.502   27.692  159.027   38.244  149.514   40.149  105.788   16.292  100.323   18.124 5.465492 24.37037 
1 1 1  -30   -5   19 o  110.801   17.607  184.609   43.229   0.0000   0.0000  184.609   43.229  ?   ?   110.801   17.607 0.000000 17.60718 
1 1 1  -30   -5   20 o   58.406   15.809   51.631   21.679   64.706   29.454   36.174   32.025   61.939   18.965   47.688   19.163 14.25194 26.96126 
1 1 1  -30   -5   21 o   41.649   11.477   23.730   11.308   0.0000   0.0000   23.730   11.308  ?   ?    41.649   11.477 0.000000 11.47717 
1 1 1  -30   -4    1 o   45.216   16.649   19.712   22.712   19.712   22.712   0.0000   0.0000   45.216   16.649  ?   ?  0.000000 16.64884 
1 1 1  -30   -4    2 o  149.753   8.4268  260.201   28.813  260.425   42.585  260.011   39.129  148.714   12.610  148.912   11.552 -0.1974487 17.10172 
1 1 1  -30   -4    3 o  105.635   12.111  132.153   28.800   0.0000   0.0000  132.153   28.800  ?   ?   105.635   12.111 0.000000 12.11147 
1 1 1  -30   -4    4 o  121.289   12.958  174.890   35.473  174.890   35.473   0.0000   0.0000  121.289   12.958  ?   ?  0.000000 12.95849 
1 1 1  -30   -4    5 o  230.064   13.400  627.839   70.368  627.839   70.368   0.0000   0.0000  230.064   13.400  ?   ?  0.000000 13.40025 
1 1 1  -30   -4    6 o  158.082   13.154  298.255   47.236  298.255   47.236   0.0000   0.0000  158.082   13.154  ?   ?  0.000000 13.15355 
1 1 1  -30   -4    7 o   75.142   18.661   72.486   31.999   72.486   31.999   0.0000   0.0000   75.142   18.661  ?   ?  0.000000 18.66138 
1 1 1  -30   -4    8 o  170.811   8.8471  342.373   34.525  362.533   50.750  325.006   47.104  173.592   12.844  164.471   12.589 9.120773 17.98455 
1 1 1  -30   -4    9 o  156.919   8.9664  290.142   32.121  354.315   47.507  236.100   43.596  171.557   12.158  138.866   13.880 32.69107 18.45220 
1 1 1  -30   -4   10 o   44.038   12.935   24.063   13.916   17.249   20.770   29.613   18.745   41.674   15.803   48.680   15.168 -7.005402 21.90488 
1 1 1  -30   -4   11 o   82.301   11.800   83.317   21.628   89.002   29.309   76.520   32.046   82.913   15.999   75.278   18.663 7.634438 24.58247 
1 1 1  -30   -4   12 o   71.927   12.228   64.693   19.442   63.443   25.228   66.520   30.509   69.228   16.187   69.554   18.723 -0.3266907 24.75026 
1 1 1  -30   -4   13 o   94.683   10.046  109.023   21.472  138.097   29.874   77.954   30.883  104.999   12.667   75.172   18.132 29.82633 22.11847 
1 1 1  -30   -4   14 o   87.246   11.723   95.424   22.855  115.142   31.613   73.835   33.080   93.352   15.302   71.272   19.625 22.08026 24.88594 
1 1 1  -30   -4   15 o   85.267   10.940   90.909   20.893  115.726   29.526   66.025   29.567   93.898   14.156   67.365   18.556 26.53371 23.33937 
1 1 1  -30   -4   16 o   83.667   18.275  101.641   34.069   0.0000   0.0000  101.641   34.069  ?   ?    83.667   18.275 0.000000 18.27539 
1 1 1  -30   -4   17 o   47.538   18.228   30.201   27.828   0.0000   0.0000   30.201   27.828  ?   ?    47.538   18.228 0.000000 18.22784 
1 1 1  -30   -4   18 o   68.455   14.508   64.760   22.059   26.830   30.842  104.482   31.562   46.023   18.694   85.172   16.762 -39.14845 25.10813 
1 1 1  -30   -4   19 f   59.228   15.432   51.134   21.161   17.156   29.519   87.053   30.351   41.304   17.635   75.310   17.853 -34.00661 25.09467 
1 1 1  -30   -4   20 o   40.402   15.550   21.709   20.307   27.573   29.787   16.616   27.757   44.468   18.253   40.003   17.091 4.465168 25.00565 
1 1 1  -30   -4   21 o   31.257   11.193   11.932   10.169   0.0000   0.0000   11.932   10.169  ?   ?    31.257   11.193 0.000000 11.19294 
1 1 1  -30   -3    1 o   98.829   9.1913  114.028   20.585  122.946   31.125  107.094   27.445  101.577   13.717   94.891   12.954 6.685371 18.86679 
1 1 1  -30   -3    2 o  139.234   8.5841  225.120   27.266  239.519   40.219  212.873   37.091  142.653   12.422  134.500   12.161 8.153122 17.38366 
1 1 1  -30   -3    3 o  177.890   8.4649  367.205   34.421  408.081   50.621  332.050   46.945  186.465   11.904  167.999   12.274 18.46561 17.09871 
1 1 1  -30   -3    4 o   70.001   17.781   61.130   28.585   61.130   28.585   0.0000   0.0000   70.001   17.781  ?   ?  0.000000 17.78130 
1 1 1  -30   -3    5 f   36.701   15.651   1.3404   23.200   1.3404   23.200   0.0000   0.0000   36.701   15.651  ?   ?  0.000000 15.65092 
1 1 1  -30   -3    6 o   25.327   12.140 -27.3871   20.218 -27.3871   20.218   0.0000   0.0000   25.327   12.140  ?   ?  0.000000 12.13968 
1 1 1  -30   -3    7 o   97.907   15.381  118.212   33.386  118.212   33.386   0.0000   0.0000   97.907   15.381  ?   ?  0.000000 15.38147 
1 1 1  -30   -3    8 o   71.461   11.358   61.896   17.985  117.993   29.077   27.137   22.888   98.407   13.224   48.494   16.842 49.91351 21.41281 
1 1 1  -30   -3    9 o  141.071   9.0388  234.701   29.077  241.085   44.491  229.941   38.418  140.290   14.021  138.018   12.270 2.272125 18.63213 
1 1 1  -30   -3   10 o   70.878   10.936   61.191   17.198   74.310   27.738   52.999   21.920   75.810   16.436   64.316   15.123 11.49310 22.33468 
1 1 1  -30   -3   11 f  141.447   8.8572  237.256   28.576  262.276   40.998  213.616   39.852  146.519   12.320  131.392   13.419 15.12683 18.21655 
1 1 1  -30   -3   12 o  101.019   9.9550  123.144   22.755  115.899   31.141  131.443   33.331   95.260   14.735  101.532   14.751 -6.272545 20.85003 
1 1 1  -30   -3   13 o  109.187   10.042  144.578   24.854  145.062   33.523  143.987   37.039  106.697   14.046  104.882   15.903 1.814911 21.21786 
1 1 1  -30   -3   14 f   58.335   14.560   45.228   19.408   48.137   26.635   41.935   28.339   58.649   18.049   55.101   18.754 3.548439 26.02866 
1 1 1  -30   -3   15 o   58.648   13.951   45.795   18.482   55.601   24.033   31.601   28.914   63.227   16.432   49.408   18.666 13.81907 24.86852 
1 1 1  -30   -3   17 o  109.278   16.350  165.632   39.702   0.0000   0.0000  165.632   39.702  ?   ?   109.278   16.350 0.000000 16.35009 
1 1 1  -30   -3   18 o   33.693   15.166  -1.8302   24.606   0.0000   0.0000  -1.8302   24.606  ?   ?    33.693   15.166 0.000000 15.16645 
1 1 1  -30   -3   19 o   31.172   13.423   4.3389   17.374 -15.3505   23.887   26.454   25.316   29.182   13.757   44.232   17.269 -15.05063 22.07873 
1 1 1  -30   -3   20 o   44.358   15.949   28.422   20.670   29.712   30.538   27.331   28.081   45.635   18.577   44.399   17.908 1.236286 25.80349 
1 1 1  -30   -3   21 o   29.257   10.793   9.7413   9.5516   18.460   25.080   8.2622   10.330   39.997   16.615   28.535   11.062 11.46195 19.96078 
1 1 1  -30   -2    1 o  103.990   9.0577  126.063   21.377  147.903   32.327  109.090   28.498  111.825   12.843   95.698   13.353 16.12650 18.52721 
1 1 1  -30   -2    2 o   96.790   9.0704  109.420   19.891  136.383   31.141   90.838   25.853  107.224   12.930   87.103   13.374 20.12080 18.60213 
1 1 1  -30   -2    3 o  218.639   8.9112  554.991   44.571  628.009   64.918  489.877   61.304  231.302   12.287  203.837   13.190 27.46446 18.02628 
1 1 1  -30   -2    4 o   77.376   10.145   70.858   17.563   73.670   29.451   69.305   21.878   77.025   17.123   75.756   13.070 1.268776 21.54100 
1 1 1  -30   -2    5 o   66.006   17.782   54.553   27.506   54.553   27.506   0.0000   0.0000   66.006   17.782  ?   ?  0.000000 17.78172 
1 1 1  -30   -2    6 o   81.959   16.572   83.809   30.064   83.809   30.064   0.0000   0.0000   81.959   16.572  ?   ?  0.000000 16.57162 
1 1 1  -30   -2    7 f  118.585   14.057  170.666   37.471  170.666   37.471   0.0000   0.0000  118.585   14.057  ?   ?  0.000000 14.05659 
1 1 1  -30   -2    8 o   95.808   15.397  114.188   32.671  114.188   32.671   0.0000   0.0000   95.808   15.397  ?   ?  0.000000 15.39686 
1 1 1  -30   -2    9 o   53.676   12.685   35.930   15.360   68.168   25.680   17.971   19.167   73.191   15.771   41.570   15.296 31.62134 21.97035 
1 1 1  -30   -2   10 o  105.875   9.2764  133.253   22.288  135.436   34.383  131.671   29.270  103.980   14.845  103.734   12.564 0.2459946 19.44846 
1 1 1  -30   -2   11 o   66.318   10.703   53.816   15.718   76.685   23.703   35.865   21.000   78.033   13.753   52.787   15.984 25.24605 21.08587 
1 1 1  -30   -2   12 o   63.949   11.553   50.881   16.314   76.815   24.005   28.625   22.238   77.670   13.997   48.100   16.606 29.56993 21.71784 
1 1 1  -30   -2   13 o   92.298   9.5284  102.988   19.872  134.750   29.808   77.580   26.660  103.672   12.815   76.660   15.699 27.01161 20.26510 
1 1 1  -30   -2   14 f   60.394   12.022   46.453   16.059   17.814   23.032   73.550   22.404   41.826   16.430   75.556   13.427 -33.72935 21.21825 
1 1 1  -30   -2   15 o   27.186   12.695 -13.9849   19.531 -13.9849   19.531   0.0000   0.0000   27.186   12.695  ?   ?  0.000000 12.69496 
1 1 1  -30   -2   16 o   34.513   13.978   9.8549   17.187   7.1964   23.723   12.792   24.934   36.941   15.792   39.731   16.541 -2.789715 22.86872 
1 1 1  -30   -2   17 o   44.255   17.529   22.888   26.415   0.0000   0.0000   22.888   26.415  ?   ?    44.255   17.529 0.000000 17.52946 
1 1 1  -30   -2   19 o   55.798   15.951   45.752   21.426   26.108   31.829   62.030   28.975   45.328   18.764   62.487   18.743 -17.15874 26.52125 
1 1 1  -30   -2   20 o   29.319   13.119  -1.1449   18.110   15.957   27.304 -14.5787   24.200   40.047   17.025   29.410   13.859 10.63678 21.95243 
1 1 1  -30   -2   21 o   36.665   14.233   15.984   17.119   2.0636   25.661   27.147   22.980   34.643   15.550   43.843   16.623 -9.199856 22.76250 
1 1 1  -30   -1    1 o   39.456   13.334   17.052   14.323   44.093   22.797  -0.5839   18.410   60.084   16.189   32.318   13.866 27.76553 21.31504 
1 1 1  -30   -1    2 o  306.180   9.9267  1089.29   69.584  1199.60   99.895  985.318   96.983  319.407   13.674  288.857   14.694 30.55029 20.07240 
1 1 1  -30   -1    3 o  186.895   8.6766  405.496   37.073  421.288   54.326  391.731   50.718  189.202   12.597  182.569   12.188 6.633087 17.52796 
1 1 1  -30   -1    4 o  180.857   8.6747  380.232   35.861  379.962   52.581  380.467   49.034  179.301   12.878  179.790   11.965 -0.4888458 17.57866 
1 1 1  -30   -1    5 o   96.673   15.315  113.997   32.812  113.997   32.812   0.0000   0.0000   96.673   15.315  ?   ?  0.000000 15.31533 
1 1 1  -30   -1    6 o  120.413   14.006  174.929   37.941  174.929   37.941   0.0000   0.0000  120.413   14.006  ?   ?  0.000000 14.00583 
1 1 1  -30   -1    7 o   78.522   18.318   78.999   32.367   78.999   32.367   0.0000   0.0000   78.522   18.318  ?   ?  0.000000 18.31780 
1 1 1  -30   -1    8 o   42.909   16.568   16.599   23.104   16.599   23.104   0.0000   0.0000   42.909   16.568  ?   ?  0.000000 16.56799 
1 1 1  -30   -1    9 o  128.275   8.8079  193.939   25.744  178.773   38.852  205.809   34.373  120.448   14.353  130.883   11.575 -10.43446 18.43858 
1 1 1  -30   -1   10 o  124.987   8.9970  184.978   25.606  228.101   38.880  151.945   34.028  136.892   12.528  110.907   13.673 25.98508 18.54468 
1 1 1  -30   -1   11 o  135.582   8.8601  218.024   27.388  251.661   41.679  192.463   36.333  143.157   12.836  125.061   12.856 18.09618 18.16707 
1 1 1  -30   -1   12 o   83.278   10.055   84.031   18.808  112.193   27.423   59.020   25.843   94.838   12.951   66.497   16.916 28.34166 21.30429 
1 1 1  -30   -1   13 o   82.359   10.162   82.762   18.779   80.484   27.329   84.799   25.848   78.054   15.815   81.033   14.444 -2.978981 21.41886 
1 1 1  -30   -1   14 o   79.997   15.630   85.185   27.635   85.185   27.635   0.0000   0.0000   79.997   15.630  ?   ?  0.000000 15.62993 
1 1 1  -30   -1   15 o   38.163   12.991   17.817   13.598   12.312   20.539   22.113   18.143   37.782   15.288   42.290   14.971 -4.507931 21.39781 
1 1 1  -30   -1   16 o   26.893   12.081  -4.2253   15.522   0.0000   0.0000  -4.2253   15.522  ?   ?    26.893   12.081 0.000000 12.08068 
1 1 1  -30   -1   17 o   71.599   12.068   66.108   19.105   64.693   29.193   67.168   25.267   66.021   18.534   69.222   16.209 -3.200829 24.62176 
1 1 1  -30   -1   19 o   45.916   16.496   29.796   22.107   0.0000   0.0000   29.796   22.107  ?   ?    45.916   16.496 0.000000 16.49578 
1 1 1  -30   -1   20 o   46.554   15.140   31.049   18.512   18.097   30.475   38.623   23.305   41.970   17.919   50.575   17.008 -8.605152 24.70583 
1 1 1  -30    0    1 o   73.276   10.411   63.522   16.996   85.425   28.342   51.222   21.239   83.977   15.285   64.805   14.643 19.17220 21.16707 
1 1 1  -30    0    2 o   36.483   12.171   14.747   11.936   32.987   24.320   8.9588   13.700   53.291   17.354   33.340   12.788 19.95115 21.55701 
1 1 1  -30    0    3 o  136.632   13.192  221.198   40.808  221.198   40.808   0.0000   0.0000  136.632   13.192  ?   ?  0.000000 13.19226 
1 1 1  -30    0    4 o  142.874   8.5891  237.594   28.002  302.052   42.362  187.574   37.318  160.199   11.614  125.547   13.162 34.65282 17.55292 
1 1 1  -30    0    5 o  143.780   13.883  247.382   45.191  247.382   45.191   0.0000   0.0000  143.780   13.883  ?   ?  0.000000 13.88295 
1 1 1  -30    0    6 o  183.532   13.128  401.981   54.870  401.981   54.870   0.0000   0.0000  183.532   13.128  ?   ?  0.000000 13.12805 
1 1 1  -30    0    7 o   75.432   17.101   72.266   28.887   72.266   28.887   0.0000   0.0000   75.432   17.101  ?   ?  0.000000 17.10113 
1 1 1  -30    0    8 o  122.236   13.837  182.104   38.093  182.104   38.093   0.0000   0.0000  122.236   13.837  ?   ?  0.000000 13.83699 
1 1 1  -30    0    9 f   99.631   9.5315  117.953   21.505  147.841   33.119   96.166   28.277  109.861   13.429   87.812   14.556 22.04934 19.80462 
1 1 1  -30    0   10 o   35.703   12.999   13.255   13.786   12.942   25.228   13.388   16.460   41.858   16.942   37.273   14.083 4.585056 22.03098 
1 1 1  -30    0   11 o   96.866   9.3902  112.183   20.591  119.337   31.939  107.095   26.935   97.130   14.812   92.921   13.000 4.209305 19.70763 
1 1 1  -30    0   12 o   55.165   11.631   38.153   14.244   28.132   22.734   44.629   18.277   47.924   16.776   58.937   13.776 -11.01309 21.70707 
1 1 1  -30    0   13 o  103.636   14.231  137.163   32.917  137.163   32.917   0.0000   0.0000  103.636   14.231  ?   ?  0.000000 14.23053 
1 1 1  -30    0   14 o   56.411   12.180   40.728   15.290   22.235   22.446   56.738   20.884   43.880   16.475   65.725   14.271 -21.84579 21.79590 
1 1 1  -30    0   15 o   30.852   13.131   3.2487   16.274   0.0000   0.0000   3.2487   16.274  ?   ?    30.852   13.131 0.000000 13.13086 
1 1 1  -30    0   16 o   39.430   13.384   19.359   14.431   20.995   23.948   18.426   18.084   43.190   16.815   39.874   14.824 3.316826 22.41656 
1 1 1  -30    0   17 o   57.843   13.681   44.857   17.855   10.347   26.698   72.777   24.015   39.412   16.798   73.300   14.802 -33.88737 22.38891 
1 1 1  -30    0   18 o   33.346   13.858   8.0533   17.456   0.0000   0.0000   8.0533   17.456  ?   ?    33.346   13.858 0.000000 13.85773 
1 1 1  -30    0   19 o   53.128   16.478   41.613   22.150   0.0000   0.0000   41.613   22.150  ?   ?    53.128   16.478 0.000000 16.47837 
1 1 1  -30    0   20 o   42.886   15.750   24.859   20.304   0.0000   0.0000   24.859   20.304  ?   ?    42.886   15.750 0.000000 15.74978 
1 1 1  -30    1    1 o  199.234   8.6691  459.969   39.500  530.714   57.985  398.715   53.955  213.036   11.921  184.253   12.854 28.78302 17.53112 
1 1 1  -30    1    2 o  215.465   12.991  545.858   63.872  545.858   63.872   0.0000   0.0000  215.465   12.991  ?   ?  0.000000 12.99134 
1 1 1  -30    1    3 o  115.033   8.8204  154.280   23.083  192.844   35.950  127.229   30.109  127.700   12.438  103.329   12.998 24.37082 17.98985 
1 1 1  -30    1    4 o   82.283   9.7574   79.879   18.047   61.448   31.480   88.901   22.027   69.940   19.100   86.446   11.392 -16.50584 22.23915 
1 1 1  -30    1    5 o  275.057   9.6308  883.458   60.634  957.342   87.377  814.835   84.209  283.875   13.465  261.402   14.105 22.47327 19.49998 
1 1 1  -30    1    6 o  164.602   13.073  323.913   48.926  323.913   48.926   0.0000   0.0000  164.602   13.073  ?   ?  0.000000 13.07330 
1 1 1  -30    1    7 o   68.100   17.442   59.223   27.346   59.223   27.346   0.0000   0.0000   68.100   17.442  ?   ?  0.000000 17.44171 
1 1 1  -30    1    8 o   77.960   16.577   77.328   28.713   77.328   28.713   0.0000   0.0000   77.960   16.577  ?   ?  0.000000 16.57656 
1 1 1  -30    1    9 o  113.397   14.082  158.484   35.821  158.484   35.821   0.0000   0.0000  113.397   14.082  ?   ?  0.000000 14.08224 
1 1 1  -30    1   10 o   54.623   12.617   37.424   15.481   57.467   24.811   24.647   19.810   66.510   16.382   45.623   15.676 20.88648 22.67424 
1 1 1  -30    1   11 o   40.981   13.520   20.158   14.739   44.700   26.101   8.6700   17.858   58.255   17.856   35.322   14.269 22.93291 22.85716 
1 1 1  -30    1   12 o   43.076   16.437   19.377   22.555   19.377   22.555   0.0000   0.0000   43.076   16.437  ?   ?  0.000000 16.43660 
1 1 1  -30    1   13 o   49.697   12.521   31.615   14.256   50.875   21.036   15.255   19.388   62.167   14.946   39.261   15.172 22.90580 21.29723 
1 1 1  -30    1   14 o   51.114   13.056   33.935   15.352   28.536   23.991   37.678   19.977   47.663   17.177   53.079   15.472 -5.415154 23.11797 
1 1 1  -30    1   15 o   54.758   12.854   39.038   15.857   31.130   24.857   44.464   20.591   48.885   17.500   57.310   15.362 -8.424835 23.28603 
1 1 1  -30    1   16 f  134.142   9.3436  218.583   28.553  218.884   41.776  218.320   39.116  129.519   14.308  130.444   13.265 -0.9248199 19.51111 
1 1 1  -30    1   17 o   76.218   11.063   73.439   18.765   67.368   28.271   78.219   25.089   68.033   17.892   75.963   14.940 -7.930595 23.30922 
1 1 1  -30    1   18 o   47.900   13.379   31.098   15.254   30.037   22.936   31.940   20.425   46.714   16.800   47.798   15.921 -1.084446 23.14523 
1 1 1  -30    1   19 o   43.619   15.769   25.662   20.240   0.0000   0.0000   25.662   20.240  ?   ?    43.619   15.769 0.000000 15.76943 
1 1 1  -30    1   20 o   59.761   17.438   53.996   25.363   0.0000   0.0000   53.996   25.363  ?   ?    59.761   17.438 0.000000 17.43793 
1 1 1  -30    2    1 o  223.430   13.055  586.153   66.577  586.153   66.577   0.0000   0.0000  223.430   13.055  ?   ?  0.000000 13.05509 
1 1 1  -30    2    2 o  112.624   8.7915  147.780   22.519  161.064   35.140  138.524   29.333  116.413   13.412  108.249   12.023 8.164307 18.01224 
1 1 1  -30    2    3 o  151.982   8.4962  268.479   29.484  299.726   44.729  244.471   39.207  159.424   12.335  144.009   11.985 15.41534 17.19805 
1 1 1  -30    2    4 o   78.555   9.9840   73.037   17.574   95.908   28.877   59.584   22.147   88.784   14.702   69.694   14.341 19.09052 20.53785 
1 1 1  -30    2    5 o   43.752   12.814   23.107   13.674   55.035   24.658   8.9309   16.431   66.315   16.330   35.155   13.856 31.15996 21.41667 
1 1 1  -30    2    6 o   96.958   16.073  116.473   34.475  116.473   34.475   0.0000   0.0000   96.958   16.073  ?   ?  0.000000 16.07285 
1 1 1  -30    2    7 o   93.445   15.261  108.157   31.564  108.157   31.564   0.0000   0.0000   93.445   15.261  ?   ?  0.000000 15.26097 
1 1 1  -30    2    8 o   64.492   17.381   53.556   26.273   53.556   26.273   0.0000   0.0000   64.492   17.381  ?   ?  0.000000 17.38054 
1 1 1  -30    2    9 o   85.354   16.009   92.553   30.175   92.553   30.175   0.0000   0.0000   85.354   16.009  ?   ?  0.000000 16.00928 
1 1 1  -30    2   10 o   69.101   10.964   58.274   16.789   52.473   26.503   62.162   21.698   63.163   17.633   70.205   13.974 -7.042095 22.49861 
1 1 1  -30    2   11 o   65.659   11.787   53.455   17.090   54.635   28.750   52.810   21.252   63.776   18.553   64.038   14.777 -0.2622795 23.71845 
1 1 1  -30    2   12 o   36.200   12.802   14.699   13.265   26.799   22.396   8.1601   16.463   47.027   16.635   33.932   13.703 13.09504 21.55194 
1 1 1  -30    2   13 o   45.779   12.856   26.819   14.043   17.597   22.429   32.766   18.011   41.813   16.275   50.109   14.715 -8.294998 21.94080 
1 1 1  -30    2   14 o  144.561   13.227  264.031   43.348   0.0000   0.0000  264.031   43.348  ?   ?   144.561   13.227 0.000000 13.22687 
1 1 1  -30    2   15 o  108.712   9.6583  143.766   23.820  160.971   34.111  127.393   33.277  112.097   13.548   98.248   15.271 13.84943 20.41443 
1 1 1  -30    2   16 o   89.013   10.668   98.434   21.335  121.360   31.452   78.892   29.037   95.787   14.800   75.072   17.237 20.71531 22.71888 
1 1 1  -30    2   18 o   57.282   12.620   43.567   16.124   41.487   25.044   45.040   21.074   53.191   17.626   56.332   15.723 -3.141224 23.61955 
1 1 1  -30    2   19 o   60.233   17.181   53.792   24.884   0.0000   0.0000   53.792   24.884  ?   ?    60.233   17.181 0.000000 17.18078 
1 1 1  -30    3    1 o  269.763   9.4209  844.545   58.171  930.848   84.089  765.341   80.558  281.650   13.059  254.965   13.834 26.68452 19.02447 
1 1 1  -30    3    2 o   97.672   9.0009  111.504   19.927   88.690   31.684  126.434   25.631   84.919   16.870  103.602   10.958 -18.68305 20.11690 
1 1 1  -30    3    3 o  206.181   8.7749  494.094   41.380  564.866   60.957  433.603   56.355  219.105   12.184  191.574   12.907 27.53113 17.74963 
1 1 1  -30    3    4 o  152.248   8.5403  269.988   29.688  288.032   44.370  255.361   39.948  155.876   12.522  146.930   11.963 8.945877 17.31838 
1 1 1  -30    3    5 o   62.640   11.626   47.588   16.080   60.252   28.760   41.828   19.395   68.969   18.001   58.048   14.593 10.92107 23.17299 
1 1 1  -30    3    6 o   26.512   12.389 -16.8022   18.655 -16.8022   18.655   0.0000   0.0000   26.512   12.389  ?   ?  0.000000 12.38876 
1 1 1  -30    3    7 o   76.024   17.701   74.095   30.270   74.095   30.270   0.0000   0.0000   76.024   17.701  ?   ?  0.000000 17.70062 
1 1 1  -30    3    8 o   92.729   15.108  107.237   31.011  107.237   31.011   0.0000   0.0000   92.729   15.108  ?   ?  0.000000 15.10787 
1 1 1  -30    3    9 o  152.278   13.801  284.089   47.654  284.089   47.654   0.0000   0.0000  152.278   13.801  ?   ?  0.000000 13.80076 
1 1 1  -30    3   10 o   67.892   17.369   60.646   27.140   60.646   27.140   0.0000   0.0000   67.892   17.369  ?   ?  0.000000 17.36886 
1 1 1  -30    3   11 o   50.628   18.062   31.122   26.453   31.122   26.453   0.0000   0.0000   50.628   18.062  ?   ?  0.000000 18.06155 
1 1 1  -30    3   12 o  100.362   15.104  129.209   33.674  129.209   33.674   0.0000   0.0000  100.362   15.104  ?   ?  0.000000 15.10380 
1 1 1  -30    3   13 o   47.997   14.949   29.804   18.209   0.0000   0.0000   29.804   18.209  ?   ?    47.997   14.949 0.000000 14.94911 
1 1 1  -30    3   14 o   29.939   12.065   6.3450   12.732  -1.7444   17.758   14.903   18.265   30.035   13.239   38.333   14.750 -8.297701 19.81947 
1 1 1  -30    3   15 o  110.276   9.5587  147.630   23.926  171.195   35.986  128.960   32.032  115.429   13.878   99.595   14.451 15.83404 20.03551 
1 1 1  -30    3   16 o   47.997   13.211   30.333   14.993   27.060   22.000   33.171   20.486   45.944   16.462   49.542   15.911 -3.597496 22.89461 
1 1 1  -30    3   17 f   86.042   10.652   92.789   20.563  107.235   32.218   82.860   26.710   87.630   16.647   77.697   15.539 9.932831 22.77219 
1 1 1  -30    3   18 o   69.478   12.300   63.048   18.873   85.820   31.424   50.198   23.605   76.075   18.253   58.878   16.714 17.19724 24.74875 
1 1 1  -30    3   19 o   36.724   14.305   14.537   17.338   0.0000   0.0000   14.537   17.338  ?   ?    36.724   14.305 0.000000 14.30477 
1 1 1  -30    4    1 o  178.153   8.5032  368.102   34.627  421.834   51.670  324.295   46.654  189.693   11.943  166.099   12.341 23.59341 17.17311 
1 1 1  -30    4    2 o   85.849   10.070   86.864   19.442  137.894   32.864   59.391   24.114  107.419   13.654   69.463   15.533 37.95586 20.68122 
1 1 1  -30    4    3 o  216.011   8.8639  542.733   43.800  671.402   64.309  431.399   59.820  239.000   11.774  190.546   13.788 48.45308 18.13072 
1 1 1  -30    4    4 o   68.176   11.036   55.790   16.659   80.844   29.293   43.815   20.252   80.656   16.402   59.457   14.892 21.19914 22.15368 
1 1 1  -30    4    5 o  108.624   8.8077  138.346   21.745  124.660   33.636  148.172   28.501  100.954   14.988  111.661   11.289 -10.70693 18.76390 
1 1 1  -30    4    6 o   48.600   17.674   25.309   25.476   25.309   25.476   0.0000   0.0000   48.600   17.674  ?   ?  0.000000 17.67433 
1 1 1  -30    4    7 o   50.900   16.965   31.081   23.193   31.081   23.193   0.0000   0.0000   50.900   16.965  ?   ?  0.000000 16.96523 
1 1 1  -30    4    8 o   76.722   16.342   75.093   27.862   75.093   27.862   0.0000   0.0000   76.722   16.342  ?   ?  0.000000 16.34205 
1 1 1  -30    4    9 o   25.270   11.923 -18.3649   18.018 -18.3649   18.018   0.0000   0.0000   25.270   11.923  ?   ?  0.000000 11.92312 
1 1 1  -30    4   10 o  106.146   14.530  141.062   34.428  141.062   34.428   0.0000   0.0000  106.146   14.530  ?   ?  0.000000 14.52953 
1 1 1  -30    4   11 o   63.500   11.313   49.887   15.865   45.071   28.690   52.009   19.041   58.272   18.840   64.011   13.406 -5.739017 23.12292 
1 1 1  -30    4   12 o  152.139   12.243  284.977   42.339   0.0000   0.0000  284.977   42.339  ?   ?   152.139   12.243 0.000000 12.24286 
1 1 1  -30    4   13 o   81.696   10.360   81.674   18.967   80.685   31.582   82.233   23.722   76.476   18.266   80.391   13.339 -3.915100 22.61800 
1 1 1  -30    4   14 o   86.255   10.256   91.100   19.883  103.568   31.425   82.776   25.676   88.229   16.131   79.684   14.594 8.545708 21.75283 
1 1 1  -30    4   15 o   60.411   12.083   46.615   16.149   32.780   23.451   59.092   22.271   49.781   17.058   66.581   14.957 -16.79982 22.68651 
1 1 1  -30    4   16 o  130.862   9.4088  208.470   28.037  225.547   41.939  194.670   37.701  131.522   14.131  122.622   13.642 8.900414 19.64187 
1 1 1  -30    4   17 o   81.040   10.901   82.710   19.739  115.026   30.686   59.899   25.781   92.382   15.004   64.606   17.131 27.77641 22.77230 
1 1 1  -30    4   18 o   96.907   10.536  117.691   23.029  124.040   36.911  113.644   29.468   92.510   18.053   91.954   14.456 0.5563354 23.12747 
1 1 1  -30    5    1 o  107.673   8.7288  135.161   21.361  139.171   33.571  132.433   27.689  107.923   13.891  105.897   11.595 2.025818 18.09449 
1 1 1  -30    5    2 o   30.955   11.827   7.8821   11.688   21.090   22.574   3.0444   13.662   45.688   16.634   29.671   12.289 16.01745 20.68109 
1 1 1  -30    5    3 o   37.991   12.135   16.695   11.928   40.869   23.301   8.1108   13.885   57.594   16.687   32.814   12.796 24.78027 21.02835 
1 1 1  -30    5    4 o   59.680   11.176   43.107   14.729   38.075   24.980   45.789   18.236   55.888   17.525   61.004   13.406 -5.116543 22.06452 
1 1 1  -30    5    5 o   84.432   9.4745   84.312   18.023   56.900   30.352   99.241   22.399   66.813   18.948   91.252   10.924 -24.43908 21.87111 
1 1 1  -30    5    6 o   37.427   15.292   7.8085   20.785   7.8085   20.785   0.0000   0.0000   37.427   15.292  ?   ?  0.000000 15.29202 
1 1 1  -30    5    7 o  115.298   13.635  162.036   35.344  162.036   35.344   0.0000   0.0000  115.298   13.635  ?   ?  0.000000 13.63540 
1 1 1  -30    5    8 o   97.284   15.700  118.905   33.822  118.905   33.822   0.0000   0.0000   97.284   15.700  ?   ?  0.000000 15.70006 
1 1 1  -30    5    9 o  133.059   13.475  217.142   40.537  217.142   40.537   0.0000   0.0000  133.059   13.475  ?   ?  0.000000 13.47498 
1 1 1  -30    5   10 o   35.533   14.874   5.5306   20.326   5.5306   20.326   0.0000   0.0000   35.533   14.874  ?   ?  0.000000 14.87406 
1 1 1  -30    5   11 f  118.134   12.104  171.219   32.317   0.0000   0.0000  171.219   32.317  ?   ?   118.134   12.104 0.000000 12.10426 
1 1 1  -30    5   12 o   53.348   11.700   35.868   13.914   16.694   26.651   43.052   16.314   43.415   17.469   58.212   12.592 -14.79718 21.53428 
1 1 1  -30    5   13 o   17.620   8.4029 -11.6778   9.4265   15.419   20.076 -19.3413   10.677   39.645   15.407   16.936   8.2805 22.70941 17.49107 
1 1 1  -30    5   14 o   55.996   12.927   40.445   16.258   14.151   25.085   59.489   21.348   41.233   16.818   67.508   14.243 -26.27421 22.03871 
1 1 1  -30    5   15 o  102.572   10.145  128.824   23.543   95.323   34.536  157.905   32.177   81.987   18.780  111.638   12.805 -29.65047 22.72950 
1 1 1  -30    5   16 o   21.240   10.093 -14.4755   13.358   3.8138   22.639 -24.2435   16.545   35.171   15.234   21.891   10.613 13.27966 18.56664 
1 1 1  -30    5   17 o   44.303   13.799   26.039   15.516   20.656   23.695   30.079   20.529   42.560   16.681   47.134   15.963 -4.574280 23.08821 
1 1 1  -30    5   18 o   52.173   13.322   36.483   15.987   29.562   28.120   39.788   19.433   47.599   18.305   53.584   15.149 -5.985157 23.76040 
1 1 1  -30    6    1 o   79.091   9.8952   73.830   17.550   59.274   27.857   83.408   22.598   69.033   17.563   83.573   12.151 -14.53976 21.35662 
1 1 1  -30    6    2 o   32.000   11.582   10.070   10.923  -0.6647   21.286   13.908   12.726   34.492   14.855   36.119   12.557 -1.626957 19.45153 
1 1 1  -30    6    3 o  119.219   8.6478  166.045   23.474  197.511   36.235  143.290   30.815  128.860   12.420  109.560   12.492 19.29951 17.61537 
1 1 1  -30    6    4 o  176.343   8.6849  362.904   35.001  393.028   52.615  338.991   46.879  181.724   12.710  168.967   12.184 12.75693 17.60679 
1 1 1  -30    6    5 o  113.536   8.5854  151.087   22.180  133.504   34.134  163.937   29.180  104.496   14.651  117.501   10.959 -13.00426 18.29640 
1 1 1  -30    6    6 o  151.671   12.931  276.802   44.534  276.802   44.534   0.0000   0.0000  151.671   12.931  ?   ?  0.000000 12.93143 
1 1 1  -30    6    7 o  155.633   13.436  293.763   47.467  293.763   47.467   0.0000   0.0000  155.633   13.436  ?   ?  0.000000 13.43559 
1 1 1  -30    6    8 o   78.909   17.282   80.520   30.395   80.520   30.395   0.0000   0.0000   78.909   17.282  ?   ?  0.000000 17.28236 
1 1 1  -30    6    9 f   27.952   12.773 -10.0786   18.268 -10.0786   18.268   0.0000   0.0000   27.952   12.773  ?   ?  0.000000 12.77270 
1 1 1  -30    6   11 o   60.415   13.563   46.665   18.324   0.0000   0.0000   46.665   18.324  ?   ?    60.415   13.563 0.000000 13.56347 
1 1 1  -30    6   12 o  127.065   9.2302  193.333   26.703  210.773   41.858  181.364   34.676  128.908   14.411  120.781   12.714 8.127251 19.21764 
1 1 1  -30    6   13 o  103.460   9.9424  129.693   23.291  104.971   35.828  147.788   30.651   87.496   18.445  108.858   12.510 -21.36221 22.28665 
1 1 1  -30    6   14 o   72.538   11.802   66.071   18.952   63.358   30.316   67.812   24.282   66.904   18.924   71.541   15.271 -4.637070 24.31688 
1 1 1  -30    6   15 o   47.649   13.486   29.794   15.391   46.191   23.350   17.197   20.467   57.771   16.695   40.280   15.583 17.49160 22.83741 
1 1 1  -30    6   16 o   52.276   13.722   36.443   16.650   24.969   24.538   46.234   22.667   45.230   17.171   57.543   16.393 -12.31315 23.73952 
1 1 1  -30    6   17 o   36.052   13.689   14.065   15.598   26.798   25.092   6.0462   19.913   45.996   17.386   34.275   14.554 11.72122 22.67373 
1 1 1  -30    7    1 o  112.599   8.6802  147.926   22.233  173.682   33.932  128.551   29.431  121.019   12.406  103.877   12.617 17.14185 17.69507 
1 1 1  -30    7    2 o  166.550   8.5085  322.906   32.378  358.863   47.998  292.880   43.861  174.272   12.089  157.291   12.261 16.98088 17.21829 
1 1 1  -30    7    3 o  113.481   8.7870  150.733   22.681  150.230   34.722  151.107   29.956  111.610   13.869  112.713   11.766 -1.102051 18.18776 
1 1 1  -30    7    4 f  168.317   8.5323  330.714   32.815  361.525   48.726  305.142   44.391  174.355   12.269  160.160   12.182 14.19533 17.28944 
1 1 1  -30    7    5 o   30.247   11.273   8.4612   10.469   14.130   20.289   6.4041   12.222   40.286   15.534   30.208   11.937 10.07801 19.59055 
1 1 1  -30    7    6 o   68.194   17.819   59.908   28.160   59.908   28.160   0.0000   0.0000   68.194   17.819  ?   ?  0.000000 17.81930 
1 1 1  -30    7    7 o  102.272   15.107  130.108   34.354  130.108   34.354   0.0000   0.0000  102.272   15.107  ?   ?  0.000000 15.10702 
1 1 1  -30    7    8 o   56.644   18.004   40.914   26.282   40.914   26.282   0.0000   0.0000   56.644   18.004  ?   ?  0.000000 18.00359 
1 1 1  -30    7   10 o   44.808   16.399   22.553   21.981   22.553   21.981   0.0000   0.0000   44.808   16.399  ?   ?  0.000000 16.39854 
1 1 1  -30    7   11 o  123.307   14.099  191.208   39.138  191.208   39.138   0.0000   0.0000  123.307   14.099  ?   ?  0.000000 14.09871 
1 1 1  -30    7   12 o   96.448   9.9618  112.584   21.709  117.575   32.550  108.585   29.136   95.284   15.429   92.282   14.229 3.002159 20.98856 
1 1 1  -30    7   13 o   80.021   10.895   78.854   19.468   71.032   29.502   84.886   25.910   71.912   17.953   81.073   14.472 -9.160416 23.05922 
1 1 1  -30    7   14 o   44.126   13.393   24.978   14.731   21.632   23.414   27.170   18.953   43.945   16.752   46.056   15.336 -2.110950 22.71155 
1 1 1  -30    7   15 o   79.891   10.822   79.470   19.311   78.315   28.898   80.402   25.957   75.059   17.168   77.601   15.135 -2.541702 22.88689 
1 1 1  -30    7   16 o   39.605   13.943   19.222   15.720   29.046   24.822   12.643   20.314   47.345   17.410   37.648   15.215 9.696434 23.12141 
1 1 1  -30    7   17 o   30.415   12.730   4.8200   14.885   20.034   24.288  -4.3320   18.838   42.677   16.839   29.559   13.291 13.11841 21.45202 
1 1 1  -30    8    1 f  134.365   8.4382  210.300   25.861  257.631   39.214  173.874   34.401  147.749   11.672  120.903   12.596 26.84525 17.17310 
1 1 1  -30    8    2 o  167.522   8.4361  326.848   32.293  368.995   48.190  292.494   43.507  176.639   11.971  157.096   12.176 19.54376 17.07525 
1 1 1  -30    8    3 o  107.984   8.7758  136.658   21.537  166.094   33.192  115.252   28.305  117.880   12.472   97.818   12.939 20.06192 17.97131 
1 1 1  -30    8    4 o  109.721   8.7698  141.299   21.875  154.606   33.452  131.358   28.914  113.229   13.131  104.590   12.294 8.638718 17.98748 
1 1 1  -30    8    5 o  167.668   12.852  337.475   49.021  337.475   49.021   0.0000   0.0000  167.668   12.852  ?   ?  0.000000 12.85163 
1 1 1  -30    8    6 o   29.748   13.592 -11.6501   20.680 -11.6501   20.680   0.0000   0.0000   29.748   13.592  ?   ?  0.000000 13.59194 
1 1 1  -30    8    7 o   96.317   15.526  116.377   33.116  116.377   33.116   0.0000   0.0000   96.317   15.526  ?   ?  0.000000 15.52612 
1 1 1  -30    8    8 o   64.478   16.961   54.186   25.401   54.186   25.401   0.0000   0.0000   64.478   16.961  ?   ?  0.000000 16.96056 
1 1 1  -30    8    9 o   50.812   16.845   32.275   22.872   32.275   22.872   0.0000   0.0000   50.812   16.845  ?   ?  0.000000 16.84480 
1 1 1  -30    8   10 o  101.275   14.741  129.970   33.220  129.970   33.220   0.0000   0.0000  101.275   14.741  ?   ?  0.000000 14.74093 
1 1 1  -30    8   12 o   66.054   11.704   54.473   17.074   69.772   26.179   43.149   22.524   72.596   16.148   56.959   16.378 15.63700 22.99935 
1 1 1  -30    8   13 o   0.0000   0.0000 -40.0326   8.4215 -29.2746   18.863 -42.7108   9.4116   23.145   11.247   0.0000   0.0000 23.14495 11.24687 
1 1 1  -30    8   14 o   39.940   13.114   19.838   13.875  -8.2278   21.761   39.062   18.010   30.799   14.022   54.320   14.278 -23.52131 20.01216 
1 1 1  -30    8   15 o   24.230   10.757  -2.5991   11.933  -2.8263   19.145  -2.4548   15.260   30.502   13.579   27.478   12.184 3.024286 18.24384 
1 1 1  -30    8   16 o   32.868   13.026   9.4595   14.594   34.207   24.468  -4.2069   18.183   50.183   17.414   29.171   13.092 21.01142 21.78626 
1 1 1  -30    9    1 o  194.996   8.5697  442.617   38.215  481.799   56.288  409.116   52.048  201.890   12.219  185.958   12.278 15.93266 17.32215 
1 1 1  -30    9    2 o   89.138   9.1314   93.526   18.396   92.106   29.014   94.481   23.789   86.547   15.177   88.776   11.996 -2.228516 19.34530 
1 1 1  -30    9    3 o   89.853   9.1969   95.213   18.677  132.128   29.643   70.910   24.052  104.856   12.583   75.822   14.363 29.03404 19.09506 
1 1 1  -30    9    4 o  183.822   12.945  404.904   54.201  404.904   54.201   0.0000   0.0000  183.822   12.945  ?   ?  0.000000 12.94496 
1 1 1  -30    9    5 o   66.276   17.719   56.494   27.441   56.494   27.441   0.0000   0.0000   66.276   17.719  ?   ?  0.000000 17.71929 
1 1 1  -30    9    6 o   25.827   12.259 -22.1095   19.589 -22.1095   19.589   0.0000   0.0000   25.827   12.259  ?   ?  0.000000 12.25852 
1 1 1  -30    9    7 o  102.848   14.888  131.946   34.081  131.946   34.081   0.0000   0.0000  102.848   14.888  ?   ?  0.000000 14.88774 
1 1 1  -30    9    8 o   70.238   17.595   64.960   28.269   64.960   28.269   0.0000   0.0000   70.238   17.595  ?   ?  0.000000 17.59526 
1 1 1  -30    9   11 o   93.918   16.339  115.147   33.902  115.147   33.902   0.0000   0.0000   93.918   16.339  ?   ?  0.000000 16.33908 
1 1 1  -30    9   12 o   79.310   11.459   77.824   20.230  107.160   31.265   56.694   26.534   90.735   15.593   64.603   17.491 26.13261 23.43202 
1 1 1  -30    9   13 o   33.725   12.635   11.597   13.189   14.367   21.653   9.9632   16.629   39.747   15.830   34.770   13.864 4.976994 21.04269 
1 1 1  -30    9   14 o   47.262   12.813   28.995   14.227   19.436   21.055   37.027   19.300   41.810   15.898   52.570   15.174 -10.76010 21.97726 
1 1 1  -30    9   15 o   80.075   10.690   79.731   19.133   65.758   28.824   90.737   25.582   67.845   18.170   83.430   13.862 -15.58472 22.85396 
1 1 1  -30    9   16 o   29.786   12.076   6.2432   12.843  -8.8905   21.171   15.055   16.155   29.978   13.718   37.160   13.971 -7.181988 19.58001 
1 1 1  -30   10    1 o   97.478   8.8876  111.488   19.642  137.842   30.474   92.758   25.691  107.312   12.629   87.584   13.205 19.72745 18.27242 
1 1 1  -30   10    2 o  158.159   8.3966  291.901   30.335  333.796   45.316  257.884   40.833  167.719   11.863  147.168   12.213 20.55106 17.02584 
1 1 1  -30   10    3 o  145.563   12.825  254.023   42.358  254.023   42.358   0.0000   0.0000  145.563   12.825  ?   ?  0.000000 12.82455 
1 1 1  -30   10    4 o   52.507   17.640   33.024   25.068   33.024   25.068   0.0000   0.0000   52.507   17.640  ?   ?  0.000000 17.64010 
1 1 1  -30   10    5 o   44.595   17.018   19.060   24.179   19.060   24.179   0.0000   0.0000   44.595   17.018  ?   ?  0.000000 17.01760 
1 1 1  -30   10    6 o  103.669   14.917  133.693   34.431  133.693   34.431   0.0000   0.0000  103.669   14.917  ?   ?  0.000000 14.91688 
1 1 1  -30   10    9 o   34.412   15.038  -0.8011   22.475  -0.8011   22.475   0.0000   0.0000   34.412   15.038  ?   ?  0.000000 15.03830 
1 1 1  -30   10   10 o   83.307   15.952   90.207   29.355   90.207   29.355   0.0000   0.0000   83.307   15.952  ?   ?  0.000000 15.95188 
1 1 1  -30   10   11 o   30.821   13.666  -3.4221   19.197  -3.4221   19.197   0.0000   0.0000   30.821   13.666  ?   ?  0.000000 13.66611 
1 1 1  -30   10   12 o   90.602   13.680  104.279   27.528   0.0000   0.0000  104.279   27.528  ?   ?    90.602   13.680 0.000000 13.67957 
1 1 1  -30   10   13 o   29.820   12.453   4.0958   14.197   34.556   25.363  -9.8042   17.133   51.204   17.732   26.586   12.230 24.61808 21.54041 
1 1 1  -30   10   14 o   72.970   11.121   66.575   18.016   59.078   27.489   72.219   23.852   64.720   17.917   73.992   14.581 -9.272285 23.10039 
1 1 1  -30   10   15 o   68.826   11.085   59.420   16.896   51.150   25.112   66.259   22.838   60.463   17.264   70.701   14.575 -10.23809 22.59382 
1 1 1  -30   11    1 f   54.816   16.647   36.975   22.756   36.975   22.756   0.0000   0.0000   54.816   16.647  ?   ?  0.000000 16.64713 
1 1 1  -30   11    2 o   92.278   14.436  104.360   29.538  104.360   29.538   0.0000   0.0000   92.278   14.436  ?   ?  0.000000 14.43575 
1 1 1  -30   11    3 o  125.870   13.135  191.238   37.343  191.238   37.343   0.0000   0.0000  125.870   13.135  ?   ?  0.000000 13.13451 
1 1 1  -30   11    4 o  133.483   13.524  216.210   40.814  216.210   40.814   0.0000   0.0000  133.483   13.524  ?   ?  0.000000 13.52408 
1 1 1  -30   11    5 o  140.962   13.516  241.929   43.143  241.929   43.143   0.0000   0.0000  140.962   13.516  ?   ?  0.000000 13.51611 
1 1 1  -30   11    8 o   85.428   15.458   93.350   29.158   93.350   29.158   0.0000   0.0000   85.428   15.458  ?   ?  0.000000 15.45772 
1 1 1  -30   11    9 o  141.598   13.571  248.731   43.513  248.731   43.513   0.0000   0.0000  141.598   13.571  ?   ?  0.000000 13.57072 
1 1 1  -30   11   10 o   42.935   16.822   17.557   24.091   17.557   24.091   0.0000   0.0000   42.935   16.822  ?   ?  0.000000 16.82172 
1 1 1  -30   11   12 o   54.156   12.945   37.791   15.852   68.876   25.711   18.730   20.134   71.818   16.024   41.407   15.591 30.41116 22.35739 
1 1 1  -30   11   13 o   22.712   10.208  -4.0934   11.099 -46.0700   22.819   8.9135   12.702   23.389   11.565   31.537   12.255 -8.147047 16.85063 
1 1 1  -30   11   14 o   53.069   13.194   36.780   15.983   41.837   25.600   33.550   20.461   55.037   17.797   50.136   15.879 4.901630 23.85099 
1 1 1  -30   12    1 o   41.658   15.821   15.991   20.834   15.991   20.834   0.0000   0.0000   41.658   15.821  ?   ?  0.000000 15.82057 
1 1 1  -30   12    2 o   94.451   14.100  109.238   29.596  109.238   29.596   0.0000   0.0000   94.451   14.100  ?   ?  0.000000 14.09977 
1 1 1  -30   12    3 o  150.023   12.787  270.859   43.559  270.859   43.559   0.0000   0.0000  150.023   12.787  ?   ?  0.000000 12.78716 
1 1 1  -30   12    4 o   37.588   15.000   10.267   19.481   10.267   19.481   0.0000   0.0000   37.588   15.000  ?   ?  0.000000 14.99992 
1 1 1  -30   12    7 o  132.928   13.453  217.785   40.431  217.785   40.431   0.0000   0.0000  132.928   13.453  ?   ?  0.000000 13.45277 
1 1 1  -30   12    8 o  138.371   13.484  236.813   42.230  236.813   42.230   0.0000   0.0000  138.371   13.484  ?   ?  0.000000 13.48396 
1 1 1  -30   12    9 o   67.433   17.729   60.886   27.765   60.886   27.765   0.0000   0.0000   67.433   17.729  ?   ?  0.000000 17.72921 
1 1 1  -30   12   12 o   43.331   17.305   18.107   25.949   18.107   25.949   0.0000   0.0000   43.331   17.305  ?   ?  0.000000 17.30508 
1 1 1  -30   12   13 o   74.114   10.966   68.293   18.071   59.778   28.872   73.777   23.170   65.033   18.492   75.406   13.916 -10.37302 23.14352 
1 1 1  -30   12   14 o   80.975   10.821   81.198   19.585   37.620   33.053  104.777   24.313   53.460   20.008   91.477   11.874 -38.01702 23.26640 
1 1 1  -30   13    1 o  129.197   12.888  200.820   37.661  200.820   37.661   0.0000   0.0000  129.197   12.888  ?   ?  0.000000 12.88755 
1 1 1  -30   13    2 o   75.475   15.480   71.535   25.884   71.535   25.884   0.0000   0.0000   75.475   15.480  ?   ?  0.000000 15.47961 
1 1 1  -30   13    3 o   86.896   14.644   93.853   28.136   93.853   28.136   0.0000   0.0000   86.896   14.644  ?   ?  0.000000 14.64402 
1 1 1  -30   13    6 o  141.405   13.253  245.307   42.460  245.307   42.460   0.0000   0.0000  141.405   13.253  ?   ?  0.000000 13.25272 
1 1 1  -30   13    7 o   96.424   15.664  118.597   33.437  118.597   33.437   0.0000   0.0000   96.424   15.664  ?   ?  0.000000 15.66392 
1 1 1  -30   13    8 o   46.100   17.116   23.549   24.092   23.549   24.092   0.0000   0.0000   46.100   17.116  ?   ?  0.000000 17.11592 
1 1 1  -30   13   11 o   44.692   16.105   23.900   21.089   23.900   21.089   0.0000   0.0000   44.692   16.105  ?   ?  0.000000 16.10452 
1 1 1  -30   13   12 o   24.694   10.540   0.8950   10.539 -12.8341   23.750   4.2608   11.760   31.020   14.317   27.874   11.458 3.146791 18.33740 
1 1 1  -30   13   13 o   72.522   10.997   65.373   17.711   70.304   31.621   63.119   21.378   70.283   19.122   69.723   13.863 0.5596085 23.61842 
1 1 1  -30   14    1 o   44.808   16.169   21.609   21.268   21.609   21.268   0.0000   0.0000   44.808   16.169  ?   ?  0.000000 16.16940 
1 1 1  -30   14    2 o   45.420   15.969   23.278   20.616   23.278   20.616   0.0000   0.0000   45.420   15.969  ?   ?  0.000000 15.96909 
1 1 1  -30   14    4 o   98.910   14.106  121.312   31.079  121.312   31.079   0.0000   0.0000   98.910   14.106  ?   ?  0.000000 14.10601 
1 1 1  -30   14    5 o  159.060   13.533  310.367   48.877  310.367   48.877   0.0000   0.0000  159.060   13.533  ?   ?  0.000000 13.53270 
1 1 1  -30   14    6 f  143.043   13.744  252.711   44.514  252.711   44.514   0.0000   0.0000  143.043   13.744  ?   ?  0.000000 13.74374 
1 1 1  -30   14    7 o   93.542   14.859  110.725   30.800  110.725   30.800   0.0000   0.0000   93.542   14.859  ?   ?  0.000000 14.85946 
1 1 1  -30   14    8 o   16.506   8.1386 -23.1060   11.026 -23.1060   11.026   0.0000   0.0000   16.506   8.1386  ?   ?  0.000000 8.138568 
1 1 1  -30   14   10 o   43.383   15.224   22.635   18.732   22.635   18.732   0.0000   0.0000   43.383   15.224  ?   ?  0.000000 15.22435 
1 1 1  -30   14   11 o   47.012   16.353   27.792   21.584   27.792   21.584   0.0000   0.0000   47.012   16.353  ?   ?  0.000000 16.35292 
1 1 1  -30   14   12 o   72.450   10.165   64.439   16.420   67.833   26.314   62.275   21.013   70.862   16.507   69.437   13.687 1.424843 21.44308 
1 1 1  -30   15    1 o   91.819   14.419  104.311   29.352  104.311   29.352   0.0000   0.0000   91.819   14.419  ?   ?  0.000000 14.41909 
1 1 1  -30   15    3 f  145.283   12.886  256.633   42.474  256.633   42.474   0.0000   0.0000  145.283   12.886  ?   ?  0.000000 12.88648 
1 1 1  -30   15    4 o   51.293   16.625   32.863   22.333   32.863   22.333   0.0000   0.0000   51.293   16.625  ?   ?  0.000000 16.62499 
1 1 1  -30   15    5 o  156.293   13.128  299.144   46.601  299.144   46.601   0.0000   0.0000  156.293   13.128  ?   ?  0.000000 13.12758 
1 1 1  -30   15    6 o   49.614   16.641   30.438   22.310   30.438   22.310   0.0000   0.0000   49.614   16.641  ?   ?  0.000000 16.64102 
1 1 1  -30   15    7 o   58.666   16.487   45.153   23.089   45.153   23.089   0.0000   0.0000   58.666   16.487  ?   ?  0.000000 16.48742 
1 1 1  -30   15    9 o   32.606   13.453   6.0073   16.288   6.0073   16.288   0.0000   0.0000   32.606   13.453  ?   ?  0.000000 13.45279 
1 1 1  -30   15   10 f   59.971   16.717   48.599   23.840   48.599   23.840   0.0000   0.0000   59.971   16.717  ?   ?  0.000000 16.71699 
1 1 1  -30   15   11 o   39.170   12.406   18.996   12.489   11.810   20.837   23.025   15.602   38.174   15.416   42.855   13.896 -4.680161 20.75472 
1 1 1  -30   16    1 o   20.562   9.5784  -9.6363   11.011   0.0000   0.0000  -9.6363   11.011  ?   ?    20.562   9.5784 0.000000 9.578417 
1 1 1  -30   16    2 o   41.343   12.624   20.818   13.061   12.093   21.142   26.204   16.611   39.347   15.651   46.117   14.264 -6.770065 21.17599 
1 1 1  -30   16    3 o  117.764   8.4804  163.643   22.741  161.237   35.037  165.394   29.893  114.379   13.630  117.137   11.271 -2.758575 17.68685 
1 1 1  -30   16    4 o  179.828   8.6407  381.337   35.517  376.622   52.781  385.238   48.013  175.477   13.218  178.622   11.791 -3.144699 17.71296 
1 1 1  -30   16    5 o   79.983   16.918   83.380   30.051   83.380   30.051   0.0000   0.0000   79.983   16.918  ?   ?  0.000000 16.91825 
1 1 1  -30   16    8 o   72.303   16.214   69.209   26.211   69.209   26.211   0.0000   0.0000   72.303   16.214  ?   ?  0.000000 16.21427 
1 1 1  -30   16    9 o   29.878   10.858   9.2922   9.6127  -1.7465   16.618   14.844   11.785   29.243   12.851   35.599   12.094 -6.355982 17.64703 
1 1 1  -30   16   10 o   89.516   9.3170   96.691   18.840   88.914   29.768  101.887   24.334   81.721   16.460   90.470   12.031 -8.748596 20.38771 
1 1 1  -30   17    1 o   39.170   12.535   18.287   12.723   17.600   20.490   18.719   16.230   41.872   15.736   40.700   14.179 1.171738 21.18227 
1 1 1  -30   17    2 o   65.997   10.264   52.793   15.025   66.387   24.466   44.563   19.037   72.146   15.269   59.253   14.201 12.89343 20.85206 
1 1 1  -30   17    3 o  103.116   8.8392  126.062   20.693  115.353   31.695  134.019   27.320   95.766   14.923  105.162   11.521 -9.396553 18.85280 
1 1 1  -30   17    4 o   74.629   10.380   67.443   17.279   89.328   25.796   49.633   23.271   84.534   13.786   61.772   16.227 22.76131 21.29202 
1 1 1  -30   17    6 o   98.739   9.2298  116.658   20.650  117.982   30.705  115.565   27.903   96.603   14.296   96.377   12.957 0.2257462 19.29407 
1 1 1  -30   17    7 o   32.480   13.382   5.9344   16.086   5.9344   16.086   0.0000   0.0000   32.480   13.382  ?   ?  0.000000 13.38163 
1 1 1  -30   17    8 o   39.272   12.146   19.093   12.044  -7.8262   19.925   34.590   15.118   29.781   13.503   51.987   12.778 -22.20550 18.59043 
1 1 1  -30   17    9 o   74.106   9.3002   66.460   15.452   79.188   24.562   58.121   19.880   78.501   14.170   67.425   13.334 11.07581 19.45713 
1 1 1  -30   18    1 o  115.039   8.2189  155.911   21.532  168.030   34.447  148.139   27.586  117.132   13.050  110.950   10.990 6.181335 17.06106 
1 1 1  -30   18    2 o  126.055   8.5465  187.563   24.551  194.863   37.491  182.082   32.486  126.067   13.166  122.668   11.694 3.400017 17.60947 
1 1 1  -30   18    3 o  114.469   8.6604  155.096   22.557  132.131   34.468  172.301   29.834  102.354   15.146  119.556   11.009 -17.20193 18.72444 
1 1 1  -30   18    4 o   34.455   13.443   10.072   15.331   0.0000   0.0000   10.072   15.331  ?   ?    34.455   13.443 0.000000 13.44260 
1 1 1  -30   18    5 o   74.968   9.5841   67.846   16.095   70.587   24.100   65.640   21.625   74.156   14.696   71.978   13.604 2.177345 20.02575 
1 1 1  -30   18    6 o  127.220   8.5494  192.327   24.789  199.388   37.020  186.587   33.376  126.751   12.921  123.249   11.963 3.501823 17.60878 
1 1 1  -30   18    7 o   40.220   12.389   20.088   12.546   15.517   20.085   23.014   16.066   39.861   15.432   43.099   14.110 -3.238491 20.91057 
1 1 1  -30   18    8 o   83.929   9.3222   84.947   17.634   98.275   26.759   74.716   23.445   87.998   13.711   76.427   13.893 11.57180 19.51954 
1 1 1  -30   19    1 o   66.784   10.911   54.436   16.128   42.327   24.948   63.131   21.140   57.216   17.441   71.012   13.479 -13.79550 22.04291 
1 1 1  -30   19    2 o  114.548   8.9297  155.649   23.264  150.049   34.547  160.295   31.468  109.815   14.044  114.650   12.158 -4.834183 18.57544 
1 1 1  -30   19    3 o   44.511   13.076   24.785   14.220   27.683   23.619   23.138   17.809   48.206   17.080   43.917   14.868 4.288563 22.64482 
1 1 1  -30   19    4 o  169.639   8.8072  341.427   34.133  315.297   50.795  362.941   46.090  158.884   14.092  172.705   11.710 -13.82083 18.32245 
1 1 1  -30   19    5 o   20.141   9.2787  -6.9264   9.9117 -10.8762   14.979  -3.8499   13.220   24.368   11.290   25.266   11.263 -0.8971653 15.94760 
1 1 1  -30   19    6 o   31.718   11.620   10.385   11.041  -3.4228   16.559   21.438   14.815   28.574   12.680   41.717   13.542 -13.14340 18.55184 
1 1 1  -30   19    7 o   97.285   9.0647  113.461   19.983   92.089   30.800  128.999   26.261   83.356   16.700  102.552   11.361 -19.19560 20.19838 
1 1 1  -30   20    1 o   74.848   9.7182   67.450   16.282   59.609   26.028   72.490   20.869   67.389   16.885   76.597   12.301 -9.208176 20.89037 
1 1 1  -30   20    2 o   63.114   11.083   49.091   15.450   85.012   26.413   30.407   19.049   81.740   14.633   48.996   15.295 32.74435 21.16744 
1 1 1  -30   20    3 o  101.124   9.2832  122.382   21.281  122.518   32.211  122.277   28.348   98.171   14.770   99.290   12.748 -1.118965 19.51077 
1 1 1  -30   20    4 o   44.265   12.594   24.731   13.387   17.680   19.840   30.624   18.138   41.048   15.472   48.873   14.867 -7.824562 21.45717 
1 1 1  -30   20    5 o   56.893   11.593   40.570   14.607   26.479   22.046   51.597   19.502   46.727   16.506   63.373   13.814 -16.64561 21.52438 
1 1 1  -30   20    6 o   24.104   10.371   0.0180   10.353   8.7212   14.729  -8.4823   14.556   33.049   13.090   24.759   11.347 8.289284 17.32326 
1 1 1  -30   21    1 o   68.513   12.569   58.727   19.013   0.0000   0.0000   58.727   19.013  ?   ?    68.513   12.569 0.000000 12.56876 
1 1 1  -30   21    2 o   53.997   11.944   36.666   14.392   43.092   25.718   33.736   17.365   57.031   17.767   51.222   14.264 5.808144 22.78392 
1 1 1  -30   21    3 o   56.102   11.002   39.134   13.644   47.810   21.710   33.471   17.540   60.307   15.590   50.932   14.390 9.375462 21.21615 
1 1 1  -30   21    4 o   26.225   10.974   2.3700   11.057  -6.8969   17.166   8.9410   14.455   27.829   12.584   33.014   13.001 -5.184958 18.09394 
1 1 1  -30   21    5 o   69.071   10.404   58.404   15.963   35.809   24.295   75.569   21.176   52.542   17.359   77.861   12.269 -25.31907 21.25696 
1 1 1  -30   22    1 o   57.098   11.764   40.845   14.886   41.837   26.034   40.363   18.145   56.244   17.923   55.933   14.144 0.3111496 22.83229 
1 1 1  -30   22    2 o   36.196   12.232   15.310   12.053   23.368   23.868   12.552   13.964   45.631   17.018   35.046   13.027 10.58559 21.43156 
1 1 1  -30   22    3 o   56.539   10.642   39.548   13.288 -21.8758   24.024   66.619   15.949   29.221   13.782   74.205   9.6005 -44.98357 16.79585 
1 1 1  -30   23    1 o   18.781   8.8903 -11.2750   10.171   12.232   20.940 -18.5332   11.636   38.769   15.524   18.354   8.8988 20.41501 17.89408 
1 1 1  -30   23    2 o   45.672   12.903   26.423   14.103   50.566   27.869   18.113   16.350   61.137   18.392   39.901   14.203 21.23656 23.23802 
1 1 1  -29  -42    1 o   20.696   10.674   5.9324   39.782   0.0000   0.0000   5.9324   39.782  ?   ?    20.696   10.674 0.000000 10.67386 
1 1 1  -29  -41    1 o   20.888   10.746 -19.5194   36.973   0.0000   0.0000 -19.5194   36.973  ?   ?    20.888   10.746 0.000000 10.74557 
1 1 1  -29  -41    2 o   21.540   10.824   8.1779   23.752   0.0000   0.0000   8.1779   23.752  ?   ?    21.540   10.824 0.000000 10.82436 
1 1 1  -29  -40    1 o   29.213   14.042   43.489   27.488   0.0000   0.0000   43.489   27.488  ?   ?    29.213   14.042 0.000000 14.04225 
1 1 1  -29  -40    2 o   29.304   14.101   49.785   27.895   0.0000   0.0000   49.785   27.895  ?   ?    29.304   14.101 0.000000 14.10113 
1 1 1  -29  -40    3 o   21.818   10.901   3.4560   22.481   0.0000   0.0000   3.4560   22.481  ?   ?    21.818   10.901 0.000000 10.90070 
1 1 1  -29  -39    1 o   28.670   11.387   16.910   11.176   0.0000   0.0000   16.910   11.176  ?   ?    28.670   11.387 0.000000 11.38718 
1 1 1  -29  -39    2 o   28.158   13.520   27.406   25.319   0.0000   0.0000   27.406   25.319  ?   ?    28.158   13.520 0.000000 13.51998 
1 1 1  -29  -39    3 o   24.291   11.961   8.9324   23.545   0.0000   0.0000   8.9324   23.545  ?   ?    24.291   11.961 0.000000 11.96086 
1 1 1  -29  -39    4 o   28.514   13.779   40.950   27.312   0.0000   0.0000   40.950   27.312  ?   ?    28.514   13.779 0.000000 13.77882 
1 1 1  -29  -38    1 o   17.447   8.3359  -5.3626   9.3682   0.0000   0.0000  -5.3626   9.3682  ?   ?    17.447   8.3359 0.000000 8.335904 
1 1 1  -29  -38    2 f   17.343   8.1093  -2.2733   8.0128   0.0000   0.0000  -2.2733   8.0128  ?   ?    17.343   8.1093 0.000000 8.109315 
1 1 1  -29  -38    3 o   25.946   12.591   10.827   23.423   0.0000   0.0000   10.827   23.423  ?   ?    25.946   12.591 0.000000 12.59059 
1 1 1  -29  -38    4 o   23.556   11.618  -0.0000   22.518   0.0000   0.0000  -0.0000   22.518  ?   ?    23.556   11.618 0.000000 11.61793 
1 1 1  -29  -37    1 o   22.701   10.067   4.2504   10.420   0.0000   0.0000   4.2504   10.420  ?   ?    22.701   10.067 0.000000 10.06688 
1 1 1  -29  -37    2 o   20.757   9.3381   2.0353   9.3128   0.0000   0.0000   2.0353   9.3128  ?   ?    20.757   9.3381 0.000000 9.338097 
1 1 1  -29  -37    3 o   32.774   15.145   36.862   26.700   0.0000   0.0000   36.862   26.700  ?   ?    32.774   15.145 0.000000 15.14502 
1 1 1  -29  -37    5 o   29.943   14.167   29.485   25.768   0.0000   0.0000   29.485   25.768  ?   ?    29.943   14.167 0.000000 14.16725 
1 1 1  -29  -37    6 o   30.966   14.659   40.106   27.655   0.0000   0.0000   40.106   27.655  ?   ?    30.966   14.659 0.000000 14.65876 
1 1 1  -29  -36    1 f   17.364   8.0817  -3.4658   7.8117   0.0000   0.0000  -3.4658   7.8117  ?   ?    17.364   8.0817 0.000000 8.081713 
1 1 1  -29  -36    2 o   33.934   15.322   29.024   25.335   0.0000   0.0000   29.024   25.335  ?   ?    33.934   15.322 0.000000 15.32180 
1 1 1  -29  -36    3 o   31.182   12.325   18.174   13.032   0.0000   0.0000   18.174   13.032  ?   ?    31.182   12.325 0.000000 12.32479 
1 1 1  -29  -36    4 o   39.357   12.420   29.461   12.527   0.0000   0.0000   29.461   12.527  ?   ?    39.357   12.420 0.000000 12.41995 
1 1 1  -29  -36    5 o   19.646   9.8555 -26.5144   19.270   0.0000   0.0000 -26.5144   19.270  ?   ?    19.646   9.8555 0.000000 9.855463 
1 1 1  -29  -36    6 o   37.633   16.808   61.697   29.581   0.0000   0.0000   61.697   29.581  ?   ?    37.633   16.808 0.000000 16.80802 
1 1 1  -29  -36    7 o   23.785   11.725  -3.3152   22.848   0.0000   0.0000  -3.3152   22.848  ?   ?    23.785   11.725 0.000000 11.72536 
1 1 1  -29  -35    1 o   51.274   18.705   67.514   28.567   0.0000   0.0000   67.514   28.567  ?   ?    51.274   18.705 0.000000 18.70550 
1 1 1  -29  -35    2 o   27.656   11.676   9.7431   12.694   0.0000   0.0000   9.7431   12.694  ?   ?    27.656   11.676 0.000000 11.67588 
1 1 1  -29  -35    3 o   24.214   10.482   5.3909   10.705   0.0000   0.0000   5.3909   10.705  ?   ?    24.214   10.482 0.000000 10.48209 
1 1 1  -29  -35    4 o   28.906   11.083   13.294   10.288   0.0000   0.0000   13.294   10.288  ?   ?    28.906   11.083 0.000000 11.08332 
1 1 1  -29  -35    5 o   31.495   11.333   17.183   10.439   0.0000   0.0000   17.183   10.439  ?   ?    31.495   11.333 0.000000 11.33302 
1 1 1  -29  -35    6 o   23.350   11.486 -10.5201   21.533   0.0000   0.0000 -10.5201   21.533  ?   ?    23.350   11.486 0.000000 11.48608 
1 1 1  -29  -35    7 o   22.994   11.350 -10.7445   21.642   0.0000   0.0000 -10.7445   21.642  ?   ?    22.994   11.350 0.000000 11.35000 
1 1 1  -29  -35    8 o   23.730   11.430   0.0000   18.433   0.0000   0.0000   0.0000   18.433  ?   ?    23.730   11.430 0.000000 11.43037 
1 1 1  -29  -34    1 o   24.066   10.788   0.9336   12.307   0.0000   0.0000   0.9336   12.307  ?   ?    24.066   10.788 0.000000 10.78793 
1 1 1  -29  -34    2 o   30.756   11.643   13.723   11.262   0.0000   0.0000   13.723   11.262  ?   ?    30.756   11.643 0.000000 11.64276 
1 1 1  -29  -34    3 o   17.243   8.2076  -7.5194   8.9065   0.0000   0.0000  -7.5194   8.9065  ?   ?    17.243   8.2076 0.000000 8.207602 
1 1 1  -29  -34    4 o   13.774   6.7267 -10.5021   6.9867   0.0000   0.0000 -10.5021   6.9867  ?   ?    13.774   6.7267 0.000000 6.726654 
1 1 1  -29  -34    5 o   29.019   10.897   12.881   9.8215   0.0000   0.0000   12.881   9.8215  ?   ?    29.019   10.897 0.000000 10.89723 
1 1 1  -29  -34    6 o   57.427   11.120   52.176   14.111   0.0000   0.0000   52.176   14.111  ?   ?    57.427   11.120 0.000000 11.12047 
1 1 1  -29  -34    7 o   35.983   12.016   23.501   11.634   0.0000   0.0000   23.501   11.634  ?   ?    35.983   12.016 0.000000 12.01596 
1 1 1  -29  -34    8 o   22.721   11.203 -12.8183   20.891   0.0000   0.0000 -12.8183   20.891  ?   ?    22.721   11.203 0.000000 11.20289 
1 1 1  -29  -34    9 o   27.599   13.271   10.921   24.600   0.0000   0.0000   10.921   24.600  ?   ?    27.599   13.271 0.000000 13.27084 
1 1 1  -29  -33    1 o   26.973   11.115   7.0203   11.101   0.0000   0.0000   7.0203   11.101  ?   ?    26.973   11.115 0.000000 11.11517 
1 1 1  -29  -33    2 o   23.995   10.740   0.4684   12.146   0.0000   0.0000   0.4684   12.146  ?   ?    23.995   10.740 0.000000 10.73976 
1 1 1  -29  -33    3 o   42.325   12.305   27.945   12.650   0.0000   0.0000   27.945   12.650  ?   ?    42.325   12.305 0.000000 12.30512 
1 1 1  -29  -33    4 o   20.819   9.2835   0.0485   8.9865   0.0000   0.0000   0.0485   8.9865  ?   ?    20.819   9.2835 0.000000 9.283510 
1 1 1  -29  -33    5 o   20.800   10.127 -15.6018   15.499   0.0000   0.0000 -15.6018   15.499  ?   ?    20.800   10.127 0.000000 10.12736 
1 1 1  -29  -33    6 o   27.149   11.022   9.7180   10.714   0.0000   0.0000   9.7180   10.714  ?   ?    27.149   11.022 0.000000 11.02152 
1 1 1  -29  -33    7 o   33.152   11.525   18.260   10.719   0.0000   0.0000   18.260   10.719  ?   ?    33.152   11.525 0.000000 11.52467 
1 1 1  -29  -33    8 o   21.004   9.6069  -0.1354   10.367   0.0000   0.0000  -0.1354   10.367  ?   ?    21.004   9.6069 0.000000 9.606904 
1 1 1  -29  -33    9 o   26.163   12.669  -0.0002   23.395   0.0000   0.0000  -0.0002   23.395  ?   ?    26.163   12.669 0.000000 12.66929 
1 1 1  -29  -33   10 o   25.798   12.547   0.0001   23.610   0.0000   0.0000   0.0001   23.610  ?   ?    25.798   12.547 0.000000 12.54667 
1 1 1  -29  -32    1 o   34.464   13.129   16.024   14.376   0.0000   0.0000   16.024   14.376  ?   ?    34.464   13.129 0.000000 13.12889 
1 1 1  -29  -32    2 o   27.272   11.174   7.0455   11.137   0.0000   0.0000   7.0455   11.137  ?   ?    27.272   11.174 0.000000 11.17426 
1 1 1  -29  -32    3 o   41.853   13.581   27.736   14.902   0.0000   0.0000   27.736   14.902  ?   ?    41.853   13.581 0.000000 13.58148 
1 1 1  -29  -32    4 o   40.872   11.783   25.064   11.644   0.0000   0.0000   25.064   11.644  ?   ?    40.872   11.783 0.000000 11.78278 
1 1 1  -29  -32    5 o   61.775   10.831   54.643   14.780   0.0000   0.0000   54.643   14.780  ?   ?    61.775   10.831 0.000000 10.83104 
1 1 1  -29  -32    6 o   30.646   11.766   13.586   11.605   0.0000   0.0000   13.586   11.605  ?   ?    30.646   11.766 0.000000 11.76593 
1 1 1  -29  -32    7 o   19.179   8.9282  -4.1332   9.5416   0.0000   0.0000  -4.1332   9.5416  ?   ?    19.179   8.9282 0.000000 8.928249 
1 1 1  -29  -32    8 o   39.895   12.417   27.197   12.565   0.0000   0.0000   27.197   12.565  ?   ?    39.895   12.417 0.000000 12.41711 
1 1 1  -29  -32    9 o   38.255   12.381   25.886   12.389   0.0000   0.0000   25.886   12.389  ?   ?    38.255   12.381 0.000000 12.38114 
1 1 1  -29  -32   10 o   24.733   12.054  -7.4243   22.108   0.0000   0.0000  -7.4243   22.108  ?   ?    24.733   12.054 0.000000 12.05378 
1 1 1  -29  -32   11 o   46.976   19.061   83.622   32.028   0.0000   0.0000   83.622   32.028  ?   ?    46.976   19.061 0.000000 19.06123 
1 1 1  -29  -31    1 o   32.412   12.839   11.781   14.170   0.0000   0.0000   11.781   14.170  ?   ?    32.412   12.839 0.000000 12.83862 
1 1 1  -29  -31    2 o   35.573   13.483   16.942   15.115   0.0000   0.0000   16.942   15.115  ?   ?    35.573   13.483 0.000000 13.48320 
1 1 1  -29  -31    3 o   35.122   13.213   16.974   14.454   0.0000   0.0000   16.974   14.454  ?   ?    35.122   13.213 0.000000 13.21308 
1 1 1  -29  -31    4 o   68.656   11.464   66.062   17.408   0.0000   0.0000   66.062   17.408  ?   ?    68.656   11.464 0.000000 11.46409 
1 1 1  -29  -31    5 o   59.871   11.138   50.664   14.725   0.0000   0.0000   50.664   14.725  ?   ?    59.871   11.138 0.000000 11.13839 
1 1 1  -29  -31    6 o   21.386   9.3738   0.9200   8.7896   0.0000   0.0000   0.9200   8.7896  ?   ?    21.386   9.3738 0.000000 9.373799 
1 1 1  -29  -31    7 o   22.953   10.119   1.6655   10.380   0.0000   0.0000   1.6655   10.380  ?   ?    22.953   10.119 0.000000 10.11905 
1 1 1  -29  -31    8 f   34.126   11.478   18.078   10.614   0.0000   0.0000   18.078   10.614  ?   ?    34.126   11.478 0.000000 11.47813 
1 1 1  -29  -31    9 o   22.888   10.163   2.1775   10.655   0.0000   0.0000   2.1775   10.655  ?   ?    22.888   10.163 0.000000 10.16295 
1 1 1  -29  -31   10 f   31.547   11.938   16.485   11.838   0.0000   0.0000   16.485   11.838  ?   ?    31.547   11.938 0.000000 11.93794 
1 1 1  -29  -31   11 o   44.582   18.262   64.824   29.738   0.0000   0.0000   64.824   29.738  ?   ?    44.582   18.262 0.000000 18.26233 
1 1 1  -29  -31   12 o   24.680   12.044  -7.5984   22.277   0.0000   0.0000  -7.5984   22.277  ?   ?    24.680   12.044 0.000000 12.04373 
1 1 1  -29  -30    1 o   24.066   10.532   0.1286   11.058   0.0000   0.0000   0.1286   11.058  ?   ?    24.066   10.532 0.000000 10.53199 
1 1 1  -29  -30    2 o   36.605   13.627   17.413   15.292   0.0000   0.0000   17.413   15.292  ?   ?    36.605   13.627 0.000000 13.62745 
1 1 1  -29  -30    3 o   34.114   13.443   13.872   15.462   0.0000   0.0000   13.872   15.462  ?   ?    34.114   13.443 0.000000 13.44306 
1 1 1  -29  -30    4 o   29.619   11.735   9.4676   11.841   0.0000   0.0000   9.4676   11.841  ?   ?    29.619   11.735 0.000000 11.73517 
1 1 1  -29  -30    5 o   28.135   11.886   6.1595   13.168   0.0000   0.0000   6.1595   13.168  ?   ?    28.135   11.886 0.000000 11.88568 
1 1 1  -29  -30    6 o   42.831   13.832   28.923   15.468   0.0000   0.0000   28.923   15.468  ?   ?    42.831   13.832 0.000000 13.83217 
1 1 1  -29  -30    7 o   25.008   10.153   5.9783   9.0940   0.0000   0.0000   5.9783   9.0940  ?   ?    25.008   10.153 0.000000 10.15348 
1 1 1  -29  -30    8 o   16.466   7.9632 -11.4324   9.1686   0.0000   0.0000 -11.4324   9.1686  ?   ?    16.466   7.9632 0.000000 7.963186 
1 1 1  -29  -30    9 o   33.853   12.140   17.867   11.967   0.0000   0.0000   17.867   11.967  ?   ?    33.853   12.140 0.000000 12.13995 
1 1 1  -29  -30   10 o   21.384   9.3928   1.6683   8.8680   0.0000   0.0000   1.6683   8.8680  ?   ?    21.384   9.3928 0.000000 9.392807 
1 1 1  -29  -30   11 o   19.548   9.7992 -34.1919   18.880   0.0000   0.0000 -34.1919   18.880  ?   ?    19.548   9.7992 0.000000 9.799188 
1 1 1  -29  -30   12 o   25.127   11.884  -1.0626   18.096   0.0000   0.0000  -1.0626   18.096  ?   ?    25.127   11.884 0.000000 11.88383 
1 1 1  -29  -30   13 o   32.359   14.874   22.892   25.271   0.0000   0.0000   22.892   25.271  ?   ?    32.359   14.874 0.000000 14.87409 
1 1 1  -29  -29    1 o   38.730   13.798   19.301   15.434   0.0000   0.0000   19.301   15.434  ?   ?    38.730   13.798 0.000000 13.79829 
1 1 1  -29  -29    2 o   50.521   13.621   35.805   16.132   0.0000   0.0000   35.805   16.132  ?   ?    50.521   13.621 0.000000 13.62092 
1 1 1  -29  -29    3 o   74.657   10.512   72.267   17.494   0.0000   0.0000   72.267   17.494  ?   ?    74.657   10.512 0.000000 10.51230 
1 1 1  -29  -29    4 o   34.682   13.480   14.445   15.370   0.0000   0.0000   14.445   15.370  ?   ?    34.682   13.480 0.000000 13.47979 
1 1 1  -29  -29    5 o   35.402   13.629   16.162   15.601   0.0000   0.0000   16.162   15.601  ?   ?    35.402   13.629 0.000000 13.62888 
1 1 1  -29  -29    6 o   55.471   13.836   46.142   17.535   0.0000   0.0000   46.142   17.535  ?   ?    55.471   13.836 0.000000 13.83631 
1 1 1  -29  -29    7 o   25.727   10.784   4.9108   10.706   0.0000   0.0000   4.9108   10.706  ?   ?    25.727   10.784 0.000000 10.78361 
1 1 1  -29  -29    8 o   26.491   12.619 -11.2552   21.137   0.0000   0.0000 -11.2552   21.137  ?   ?    26.491   12.619 0.000000 12.61939 
1 1 1  -29  -29    9 o   15.616   7.6492 -14.7738   9.2348   0.0000   0.0000 -14.7738   9.2348  ?   ?    15.616   7.6492 0.000000 7.649167 
1 1 1  -29  -29   10 o   29.949   11.624   12.326   11.418   0.0000   0.0000   12.326   11.418  ?   ?    29.949   11.624 0.000000 11.62440 
1 1 1  -29  -29   11 o   21.918   9.8533   0.2005   10.349   0.0000   0.0000   0.2005   10.349  ?   ?    21.918   9.8533 0.000000 9.853303 
1 1 1  -29  -29   12 o   22.774   11.198 -19.7005   20.405   0.0000   0.0000 -19.7005   20.405  ?   ?    22.774   11.198 0.000000 11.19832 
1 1 1  -29  -29   13 o   27.124   12.939   0.0002   22.389   0.0000   0.0000   0.0002   22.389  ?   ?    27.124   12.939 0.000000 12.93941 
1 1 1  -29  -29   14 o   39.063   16.842   44.791   27.417   0.0000   0.0000   44.791   27.417  ?   ?    39.063   16.842 0.000000 16.84197 
1 1 1  -29  -28    1 o   58.303   22.450   54.404   42.338   0.0000   0.0000   54.404   42.338  ?   ?    58.303   22.450 0.000000 22.45026 
1 1 1  -29  -28    2 o   74.621   12.077   72.651   19.953   0.0000   0.0000   72.651   19.953  ?   ?    74.621   12.077 0.000000 12.07653 
1 1 1  -29  -28    3 o   65.398   12.857   57.644   18.587   0.0000   0.0000   57.644   18.587  ?   ?    65.398   12.857 0.000000 12.85654 
1 1 1  -29  -28    4 o   51.060   14.002   37.054   16.878   0.0000   0.0000   37.054   16.878  ?   ?    51.060   14.002 0.000000 14.00206 
1 1 1  -29  -28    5 o   49.823   13.582   35.483   15.934   0.0000   0.0000   35.483   15.934  ?   ?    49.823   13.582 0.000000 13.58157 
1 1 1  -29  -28    6 o   59.098   14.351   51.559   19.245   0.0000   0.0000   51.559   19.245  ?   ?    59.098   14.351 0.000000 14.35062 
1 1 1  -29  -28    7 o   46.439   13.949   32.486   16.040   0.0000   0.0000   32.486   16.040  ?   ?    46.439   13.949 0.000000 13.94919 
1 1 1  -29  -28    8 o   35.460   12.854   17.699   13.461   0.0000   0.0000   17.699   13.461  ?   ?    35.460   12.854 0.000000 12.85448 
1 1 1  -29  -28    9 o   59.271   12.059   50.730   15.827   0.0000   0.0000   50.730   15.827  ?   ?    59.271   12.059 0.000000 12.05917 
1 1 1  -29  -28   10 o   59.303   10.135   48.517   13.284   0.0000   0.0000   48.517   13.284  ?   ?    59.303   10.135 0.000000 10.13510 
1 1 1  -29  -28   11 f   22.183   9.6207   2.1453   9.0519   0.0000   0.0000   2.1453   9.0519  ?   ?    22.183   9.6207 0.000000 9.620667 
1 1 1  -29  -28   12 o   28.581   11.458   10.761   11.422   0.0000   0.0000   10.761   11.422  ?   ?    28.581   11.458 0.000000 11.45846 
1 1 1  -29  -28   13 o   41.325   17.275   43.646   27.363   0.0000   0.0000   43.646   27.363  ?   ?    41.325   17.275 0.000000 17.27533 
1 1 1  -29  -28   14 o   33.067   14.460   20.278   20.808   0.0000   0.0000   20.278   20.808  ?   ?    33.067   14.460 0.000000 14.45972 
1 1 1  -29  -28   15 o   43.862   17.399   53.727   26.059   0.0000   0.0000   53.727   26.059  ?   ?    43.862   17.399 0.000000 17.39898 
1 1 1  -29  -27    1 o   42.118   19.064  -1.5146   39.509   0.0000   0.0000  -1.5146   39.509  ?   ?    42.118   19.064 0.000000 19.06404 
1 1 1  -29  -27    2 o   34.873   16.704 -32.5044   38.135   0.0000   0.0000 -32.5044   38.135  ?   ?    34.873   16.704 0.000000 16.70399 
1 1 1  -29  -27    3 o   58.146   13.334   45.428   17.394   0.0000   0.0000   45.428   17.394  ?   ?    58.146   13.334 0.000000 13.33370 
1 1 1  -29  -27    4 o   25.340   11.507  -4.9735   14.533   0.0000   0.0000  -4.9735   14.533  ?   ?    25.340   11.507 0.000000 11.50652 
1 1 1  -29  -27    5 o   23.352   10.760  -6.9254   13.340   0.0000   0.0000  -6.9254   13.340  ?   ?    23.352   10.760 0.000000 10.76036 
1 1 1  -29  -27    6 o   36.050   13.373   16.353   14.700   0.0000   0.0000   16.353   14.700  ?   ?    36.050   13.373 0.000000 13.37251 
1 1 1  -29  -27    7 o   44.766   14.686   29.733   17.401   0.0000   0.0000   29.733   17.401  ?   ?    44.766   14.686 0.000000 14.68624 
1 1 1  -29  -27    8 o   54.904   13.590   44.148   17.013   0.0000   0.0000   44.148   17.013  ?   ?    54.904   13.590 0.000000 13.59019 
1 1 1  -29  -27    9 o   30.750   11.997   11.158   12.211   0.0000   0.0000   11.158   12.211  ?   ?    30.750   11.997 0.000000 11.99717 
1 1 1  -29  -27   10 o   17.142   8.2420 -11.1783   9.4836   0.0000   0.0000 -11.1783   9.4836  ?   ?    17.142   8.2420 0.000000 8.241957 
1 1 1  -29  -27   11 o   32.168   11.630   14.518   11.009   0.0000   0.0000   14.518   11.009  ?   ?    32.168   11.630 0.000000 11.63003 
1 1 1  -29  -27   12 o   21.077   9.6083  -2.2168   10.259   0.0000   0.0000  -2.2168   10.259  ?   ?    21.077   9.6083 0.000000 9.608301 
1 1 1  -29  -27   13 o   33.514   12.071   17.503   11.845   0.0000   0.0000   17.503   11.845  ?   ?    33.514   12.071 0.000000 12.07065 
1 1 1  -29  -27   14 o   44.684   17.089   46.940   24.417   0.0000   0.0000   46.940   24.417  ?   ?    44.684   17.089 0.000000 17.08885 
1 1 1  -29  -27   15 o   30.343   14.140   9.6485   24.029   0.0000   0.0000   9.6485   24.029  ?   ?    30.343   14.140 0.000000 14.13969 
1 1 1  -29  -26    1 o   95.278   12.676  114.362   27.000  109.417   33.125  124.150   46.606   90.413   16.593   91.094   22.462 -0.6812210 27.92615 
1 1 1  -29  -26    3 o   41.910   19.010  -1.5434   39.532   0.0000   0.0000  -1.5434   39.532  ?   ?    41.910   19.010 0.000000 19.00966 
1 1 1  -29  -26    4 o   42.612   15.026   23.437   18.262   0.0000   0.0000   23.437   18.262  ?   ?    42.612   15.026 0.000000 15.02590 
1 1 1  -29  -26    5 o   27.522   12.046   0.2237   14.471   0.0000   0.0000   0.2237   14.471  ?   ?    27.522   12.046 0.000000 12.04617 
1 1 1  -29  -26    6 o   36.680   13.312   16.746   14.441   0.0000   0.0000   16.746   14.441  ?   ?    36.680   13.312 0.000000 13.31167 
1 1 1  -29  -26    7 o   30.200   12.566   6.6889   14.381   0.0000   0.0000   6.6889   14.381  ?   ?    30.200   12.566 0.000000 12.56645 
1 1 1  -29  -26    8 o   28.820   11.855   6.7450   12.598   0.0000   0.0000   6.7450   12.598  ?   ?    28.820   11.855 0.000000 11.85482 
1 1 1  -29  -26    9 o   30.235   11.780   10.123   11.761   0.0000   0.0000   10.123   11.761  ?   ?    30.235   11.780 0.000000 11.78021 
1 1 1  -29  -26   10 o   56.518   12.904   46.328   16.350   0.0000   0.0000   46.328   16.350  ?   ?    56.518   12.904 0.000000 12.90381 
1 1 1  -29  -26   11 o   34.571   12.722   16.762   13.259   0.0000   0.0000   16.762   13.259  ?   ?    34.571   12.722 0.000000 12.72203 
1 1 1  -29  -26   12 o   23.554   10.450   0.7114   11.240   0.0000   0.0000   0.7114   11.240  ?   ?    23.554   10.450 0.000000 10.44983 
1 1 1  -29  -26   13 o   22.597   10.172  -0.4828   11.071   0.0000   0.0000  -0.4828   11.071  ?   ?    22.597   10.172 0.000000 10.17236 
1 1 1  -29  -26   14 o   31.673   11.473   14.896   10.722   0.0000   0.0000   14.896   10.722  ?   ?    31.673   11.473 0.000000 11.47345 
1 1 1  -29  -26   15 o   33.779   15.146   18.875   24.278   0.0000   0.0000   18.875   24.278  ?   ?    33.779   15.146 0.000000 15.14646 
1 1 1  -29  -26   16 o   32.326   14.715   16.177   23.951   0.0000   0.0000   16.177   23.951  ?   ?    32.326   14.715 0.000000 14.71507 
1 1 1  -29  -26   17 o   34.105   14.774   24.411   21.293   0.0000   0.0000   24.411   21.293  ?   ?    34.105   14.774 0.000000 14.77363 
1 1 1  -29  -25    1 o   27.902   12.812 -10.5677   18.680  -0.0006   23.008 -31.0037   31.996   34.842   15.221   32.797   15.596 2.044655 21.79254 
1 1 1  -29  -25    2 o   49.556   19.898   25.767   34.498   0.0000   0.0000   25.767   34.498  ?   ?    49.556   19.898 0.000000 19.89799 
1 1 1  -29  -25    3 o   43.023   19.384  -1.5078   40.302   0.0000   0.0000  -1.5078   40.302  ?   ?    43.023   19.384 0.000000 19.38420 
1 1 1  -29  -25    4 o   52.589   21.670   33.160   42.195   0.0000   0.0000   33.160   42.195  ?   ?    52.589   21.670 0.000000 21.67037 
1 1 1  -29  -25    5 o   24.725   11.386  -8.3215   14.903   0.0000   0.0000  -8.3215   14.903  ?   ?    24.725   11.386 0.000000 11.38606 
1 1 1  -29  -25    6 o   66.378   21.692   73.622   37.980   0.0000   0.0000   73.622   37.980  ?   ?    66.378   21.692 0.000000 21.69221 
1 1 1  -29  -25    7 o   31.496   12.660   8.8599   13.981   0.0000   0.0000   8.8599   13.981  ?   ?    31.496   12.660 0.000000 12.65997 
1 1 1  -29  -25    8 o   53.640   14.726   41.590   18.656   0.0000   0.0000   41.590   18.656  ?   ?    53.640   14.726 0.000000 14.72562 
1 1 1  -29  -25    9 o   42.596   14.566   26.139   17.099   0.0000   0.0000   26.139   17.099  ?   ?    42.596   14.566 0.000000 14.56623 
1 1 1  -29  -25   10 o   40.505   14.004   23.732   15.818   0.0000   0.0000   23.732   15.818  ?   ?    40.505   14.004 0.000000 14.00433 
1 1 1  -29  -25   11 o   52.419   12.238   39.096   14.438   0.0000   0.0000   39.096   14.438  ?   ?    52.419   12.238 0.000000 12.23797 
1 1 1  -29  -25   12 o   40.004   12.784   23.871   13.238   0.0000   0.0000   23.871   13.238  ?   ?    40.004   12.784 0.000000 12.78425 
1 1 1  -29  -25   13 o   11.924   6.0209 -23.8459   7.8436   0.0000   0.0000 -23.8459   7.8436  ?   ?    11.924   6.0209 0.000000 6.020943 
1 1 1  -29  -25   14 o   35.133   16.945   6.9830   40.836   0.0000   0.0000   6.9830   40.836  ?   ?    35.133   16.945 0.000000 16.94533 
1 1 1  -29  -25   15 o   38.304   12.558   23.700   12.724   0.0000   0.0000   23.700   12.724  ?   ?    38.304   12.558 0.000000 12.55803 
1 1 1  -29  -25   16 o   26.571   12.349  -0.0007   18.134   0.0000   0.0000  -0.0007   18.134  ?   ?    26.571   12.349 0.000000 12.34882 
1 1 1  -29  -25   17 o   36.741   15.393   28.248   21.800   0.0000   0.0000   28.248   21.800  ?   ?    36.741   15.393 0.000000 15.39342 
1 1 1  -29  -24    1 o  219.373   9.5649  572.651   47.986  631.933   65.325  503.171   70.721  227.468   12.576  199.669   15.573 27.79890 20.01740 
1 1 1  -29  -24    2 o  168.480   9.6149  339.362   36.982  386.093   49.345  279.479   55.859  177.553   12.197  146.698   16.920 30.85432 20.85771 
1 1 1  -29  -24    3 o   87.589   12.517   95.984   24.419  107.780   31.426   78.008   38.794   90.898   15.646   73.171   21.625 17.72684 26.69108 
1 1 1  -29  -24    4 o   56.415   22.054   41.463   41.330   0.0000   0.0000   41.463   41.330  ?   ?    56.415   22.054 0.000000 22.05381 
1 1 1  -29  -24    5 o   66.048   21.347   66.366   36.838   0.0000   0.0000   66.366   36.838  ?   ?    66.048   21.347 0.000000 21.34742 
1 1 1  -29  -24    6 o   72.449   12.908   68.428   20.652   0.0000   0.0000   68.428   20.652  ?   ?    72.449   12.908 0.000000 12.90811 
1 1 1  -29  -24    7 o  121.697   9.1500  181.699   25.340   0.0000   0.0000  181.699   25.340  ?   ?   121.697   9.1500 0.000000 9.149976 
1 1 1  -29  -24    8 o   27.293   12.012  -0.2621   14.567   0.0000   0.0000  -0.2621   14.567  ?   ?    27.293   12.012 0.000000 12.01167 
1 1 1  -29  -24    9 o   84.139   10.254   90.438   19.370   0.0000   0.0000   90.438   19.370  ?   ?    84.139   10.254 0.000000 10.25391 
1 1 1  -29  -24   10 o   82.169   12.378   91.441   22.594   0.0000   0.0000   91.441   22.594  ?   ?    82.169   12.378 0.000000 12.37842 
1 1 1  -29  -24   11 o   36.097   13.441   17.255   14.877   0.0000   0.0000   17.255   14.877  ?   ?    36.097   13.441 0.000000 13.44061 
1 1 1  -29  -24   12 o   86.069   9.6544   96.553   18.721   0.0000   0.0000   96.553   18.721  ?   ?    86.069   9.6544 0.000000 9.654383 
1 1 1  -29  -24   13 o   31.125   15.290 -29.4093   37.741   0.0000   0.0000 -29.4093   37.741  ?   ?    31.125   15.290 0.000000 15.28971 
1 1 1  -29  -24   14 o   23.365   10.486  -0.4837   11.667   0.0000   0.0000  -0.4837   11.667  ?   ?    23.365   10.486 0.000000 10.48624 
1 1 1  -29  -24   15 o   54.695   11.891   44.575   14.483   0.0000   0.0000   44.575   14.483  ?   ?    54.695   11.891 0.000000 11.89085 
1 1 1  -29  -24   16 o   35.166   12.519   19.577   12.702   0.0000   0.0000   19.577   12.702  ?   ?    35.166   12.519 0.000000 12.51876 
1 1 1  -29  -24   17 o   39.236   18.504   43.635   43.302   0.0000   0.0000   43.635   43.302  ?   ?    39.236   18.504 0.000000 18.50422 
1 1 1  -29  -24   18 o   45.210   20.200   82.216   42.771   0.0000   0.0000   82.216   42.771  ?   ?    45.210   20.200 0.000000 20.19991 
1 1 1  -29  -23    1 o   74.277   14.081   69.407   23.099   81.223   29.658   51.188   36.828   79.128   16.866   62.505   21.377 16.62250 27.22942 
1 1 1  -29  -23    2 o  103.581   11.333  130.276   26.472  119.801   34.439  145.400   41.382   96.639   16.112  105.536   17.733 -8.897232 23.95963 
1 1 1  -29  -23    3 o   82.907   11.950   84.849   22.058  102.073   27.220   51.903   37.646   90.184   13.588   61.939   21.594 28.24454 25.51310 
1 1 1  -29  -23    4 o   68.209   15.739   61.404   24.110   51.839   29.059   82.537   43.192   61.445   18.842   74.576   22.990 -13.13063 29.72473 
1 1 1  -29  -23    5 o   46.432   20.222   10.574   40.338   0.0000   0.0000   10.574   40.338  ?   ?    46.432   20.222 0.000000 20.22153 
1 1 1  -29  -23    6 o  120.704   19.844  208.089   53.004   0.0000   0.0000  208.089   53.004  ?   ?   120.704   19.844 0.000000 19.84433 
1 1 1  -29  -23    7 o  125.664   9.4594  193.003   27.051   0.0000   0.0000  193.003   27.051  ?   ?   125.664   9.4594 0.000000 9.459412 
1 1 1  -29  -23    8 o   28.197   12.294   0.6131   14.947   0.0000   0.0000   0.6131   14.947  ?   ?    28.197   12.294 0.000000 12.29419 
1 1 1  -29  -23    9 o  168.292   8.7185  346.838   33.521   0.0000   0.0000  346.838   33.521  ?   ?   168.292   8.7185 0.000000 8.718495 
1 1 1  -29  -23   10 o   96.390   11.779  122.083   25.488   0.0000   0.0000  122.083   25.488  ?   ?    96.390   11.779 0.000000 11.77909 
1 1 1  -29  -23   11 o   73.150   12.983   73.805   20.974   0.0000   0.0000   73.805   20.974  ?   ?    73.150   12.983 0.000000 12.98303 
1 1 1  -29  -23   12 o   70.095   23.950  109.170   46.225   0.0000   0.0000  109.170   46.225  ?   ?    70.095   23.950 0.000000 23.95046 
1 1 1  -29  -23   13 o   71.279   11.085   68.981   17.525   0.0000   0.0000   68.981   17.525  ?   ?    71.279   11.085 0.000000 11.08529 
1 1 1  -29  -23   14 o   29.847   11.988   9.9918   12.525   0.0000   0.0000   9.9918   12.525  ?   ?    29.847   11.988 0.000000 11.98756 
1 1 1  -29  -23   15 f   46.862   12.334   33.049   13.429   0.0000   0.0000   33.049   13.429  ?   ?    46.862   12.334 0.000000 12.33436 
1 1 1  -29  -23   16 o   36.394   12.573   20.568   12.749   0.0000   0.0000   20.568   12.749  ?   ?    36.394   12.573 0.000000 12.57290 
1 1 1  -29  -23   17 o   26.462   11.298   6.1925   12.113   0.0000   0.0000   6.1925   12.113  ?   ?    26.462   11.298 0.000000 11.29753 
1 1 1  -29  -23   18 o   37.745   17.974   35.460   42.798   0.0000   0.0000   35.460   42.798  ?   ?    37.745   17.974 0.000000 17.97361 
1 1 1  -29  -23   19 o   28.617   13.860  -2.2155   28.033   0.0000   0.0000  -2.2155   28.033  ?   ?    28.617   13.860 0.000000 13.85989 
1 1 1  -29  -22    1 o  251.022   9.9063  744.929   56.894  752.443   76.880  735.831   84.594  249.059   13.516  244.562   15.163 4.497284 20.31256 
1 1 1  -29  -22    2 o   58.820   16.618   44.698   23.392   42.378   28.155   49.868   42.031   57.512   18.669   62.696   22.716 -5.184147 29.40330 
1 1 1  -29  -22    3 o   67.595   15.854   59.180   24.140   63.414   29.289   50.211   42.628   68.994   18.243   62.411   22.837 6.582630 29.22907 
1 1 1  -29  -22    4 o   32.869   14.259   0.1727   19.892   18.846   22.980 -55.6508   39.732   43.187   16.563   33.626   16.336 9.561596 23.26348 
1 1 1  -29  -22    5 o   74.671   15.091   72.470   24.944   62.086   30.229   94.626   44.156   67.062   18.872   80.020   22.906 -12.95808 29.67911 
1 1 1  -29  -22    6 o  158.036   16.697  329.982   59.577   0.0000   0.0000  329.982   59.577  ?   ?   158.036   16.697 0.000000 16.69678 
1 1 1  -29  -22    7 o   58.697   22.475   49.717   42.269   0.0000   0.0000   49.717   42.269  ?   ?    58.697   22.475 0.000000 22.47526 
1 1 1  -29  -22    8 o   58.872   12.086   44.921   15.764   0.0000   0.0000   44.921   15.764  ?   ?    58.872   12.086 0.000000 12.08581 
1 1 1  -29  -22    9 o   66.009   12.147   56.815   17.703   0.0000   0.0000   56.815   17.703  ?   ?    66.009   12.147 0.000000 12.14653 
1 1 1  -29  -22   10 o  107.899   9.3536  144.492   22.908   0.0000   0.0000  144.492   22.908  ?   ?   107.899   9.3536 0.000000 9.353641 
1 1 1  -29  -22   11 o  108.614   10.598  151.166   26.052   0.0000   0.0000  151.166   26.052  ?   ?   108.614   10.598 0.000000 10.59781 
1 1 1  -29  -22   12 o  102.898   11.280  139.502   26.172   0.0000   0.0000  139.502   26.172  ?   ?   102.898   11.280 0.000000 11.27992 
1 1 1  -29  -22   13 o   28.973   11.125   9.2549   10.376   0.0000   0.0000   9.2549   10.376  ?   ?    28.973   11.125 0.000000 11.12498 
1 1 1  -29  -22   14 o   33.120   12.506   14.191   12.974   0.0000   0.0000   14.191   12.974  ?   ?    33.120   12.506 0.000000 12.50552 
1 1 1  -29  -22   15 o   19.118   8.8988  -5.7520   9.4748   0.0000   0.0000  -5.7520   9.4748  ?   ?    19.118   8.8988 0.000000 8.898776 
1 1 1  -29  -22   16 o   49.358   12.971   37.516   14.866   0.0000   0.0000   37.516   14.866  ?   ?    49.358   12.971 0.000000 12.97099 
1 1 1  -29  -22   17 o   26.843   10.228   8.8613   8.7271   0.0000   0.0000   8.8613   8.7271  ?   ?    26.843   10.228 0.000000 10.22845 
1 1 1  -29  -22   18 o   33.724   11.613   17.152   10.873   0.0000   0.0000   17.152   10.873  ?   ?    33.724   11.613 0.000000 11.61307 
1 1 1  -29  -22   19 o   43.014   18.352   51.060   31.924   0.0000   0.0000   51.060   31.924  ?   ?    43.014   18.352 0.000000 18.35165 
1 1 1  -29  -22   20 o   27.759   13.463  -4.4830   26.692   0.0000   0.0000  -4.4830   26.692  ?   ?    27.759   13.463 0.000000 13.46324 
1 1 1  -29  -21    1 o  125.754   9.1187  186.312   26.109  210.884   39.411  167.093   34.855  131.946   13.207  117.334   13.186 14.61209 18.66251 
1 1 1  -29  -21    2 o   84.765   22.433   97.934   44.263   0.0000   0.0000   97.934   44.263  ?   ?    84.765   22.433 0.000000 22.43272 
1 1 1  -29  -21    3 o  207.807   15.155  534.502   71.699   0.0000   0.0000  534.502   71.699  ?   ?   207.807   15.155 0.000000 15.15488 
1 1 1  -29  -21    4 o  146.529   10.284  256.591   34.326  261.236   43.766  249.167   55.331  145.947   13.225  138.997   17.771 6.950562 22.15141 
1 1 1  -29  -21    5 o  151.800   9.7822  275.341   33.860  293.382   45.044  251.901   51.344  154.496   12.834  140.295   16.265 14.20015 20.71861 
1 1 1  -29  -21    6 o   53.110   16.851   37.006   23.032   27.978   27.703   57.209   41.444   48.936   18.317   63.760   22.622 -14.82402 29.10775 
1 1 1  -29  -21    7 o  113.570   19.780  180.370   49.628   0.0000   0.0000  180.370   49.628  ?   ?   113.570   19.780 0.000000 19.78025 
1 1 1  -29  -21    8 o   41.684   18.041   8.5820   31.695   0.0000   0.0000   8.5820   31.695  ?   ?    41.684   18.041 0.000000 18.04054 
1 1 1  -29  -21    9 o   54.556   12.659   39.133   15.525   0.0000   0.0000   39.133   15.525  ?   ?    54.556   12.659 0.000000 12.65883 
1 1 1  -29  -21   10 o   57.751   12.993   44.554   16.784   0.0000   0.0000   44.554   16.784  ?   ?    57.751   12.993 0.000000 12.99278 
1 1 1  -29  -21   11 o   30.373   12.872   4.9266   15.526   0.0000   0.0000   4.9266   15.526  ?   ?    30.373   12.872 0.000000 12.87222 
1 1 1  -29  -21   12 o   56.074   14.306   44.891   18.446   0.0000   0.0000   44.891   18.446  ?   ?    56.074   14.306 0.000000 14.30571 
1 1 1  -29  -21   13 o   27.755   12.053   2.4685   14.245   0.0000   0.0000   2.4685   14.245  ?   ?    27.755   12.053 0.000000 12.05292 
1 1 1  -29  -21   14 o   45.744   13.459   30.674   15.055   0.0000   0.0000   30.674   15.055  ?   ?    45.744   13.459 0.000000 13.45854 
1 1 1  -29  -21   15 o   85.559   10.290   97.458   19.779   0.0000   0.0000   97.458   19.779  ?   ?    85.559   10.290 0.000000 10.29034 
1 1 1  -29  -21   16 o   49.121   13.127   36.676   15.064   0.0000   0.0000   36.676   15.064  ?   ?    49.121   13.127 0.000000 13.12681 
1 1 1  -29  -21   17 o   27.712   11.242   8.2669   11.136   0.0000   0.0000   8.2669   11.136  ?   ?    27.712   11.242 0.000000 11.24161 
1 1 1  -29  -21   18 o   25.565   9.9916   7.3941   8.4818   0.0000   0.0000   7.3941   8.4818  ?   ?    25.565   9.9916 0.000000 9.991584 
1 1 1  -29  -21   19 o   25.931   12.656 -18.1214   24.615   0.0000   0.0000 -18.1214   24.615  ?   ?    25.931   12.656 0.000000 12.65567 
1 1 1  -29  -21   20 o   32.100   15.047   12.099   27.884   0.0000   0.0000   12.099   27.884  ?   ?    32.100   15.047 0.000000 15.04735 
1 1 1  -29  -21   21 o   24.387   12.101 -23.8420   25.799   0.0000   0.0000 -23.8420   25.799  ?   ?    24.387   12.101 0.000000 12.10056 
1 1 1  -29  -20    1 o   81.158   10.646   78.856   19.330   90.396   31.405   71.818   24.525   84.605   16.785   76.027   14.602 8.578346 22.24782 
1 1 1  -29  -20    2 o   85.433   9.9461   86.923   19.116   90.780   31.925   84.767   23.867   84.519   17.066   83.316   12.914 1.202934 21.40089 
1 1 1  -29  -20    3 f   47.147   16.147   26.011   21.012   21.540   26.592   33.442   34.283   46.774   17.847   54.805   20.404 -8.031013 27.10806 
1 1 1  -29  -20    4 o  102.698   11.998  127.986   27.716  131.538   34.451  121.469   46.663  102.544   15.107   94.292   21.993 8.252686 26.68156 
1 1 1  -29  -20    5 o  152.991   10.113  279.218   35.270  296.733   45.215  251.997   56.369  155.968   12.757  139.592   18.036 16.37663 22.09166 
1 1 1  -29  -20    6 o  129.590   10.208  201.721   30.081  238.680   39.834  152.675   45.888  139.410   12.600  106.442   19.525 32.96821 23.23758 
1 1 1  -29  -20    7 o   42.023   18.967  -5.9848   38.783   0.0000   0.0000  -5.9848   38.783  ?   ?    42.023   18.967 0.000000 18.96716 
1 1 1  -29  -20    8 o   78.834   22.888   95.076   43.793   0.0000   0.0000   95.076   43.793  ?   ?    78.834   22.888 0.000000 22.88790 
1 1 1  -29  -20    9 o   68.233   15.818   63.496   24.260   45.645   29.517  100.663   42.592   56.523   19.141   80.318   22.328 -23.79534 29.40960 
1 1 1  -29  -20   11 o   49.987   20.949   32.399   40.392   0.0000   0.0000   32.399   40.392  ?   ?    49.987   20.949 0.000000 20.94901 
1 1 1  -29  -20   12 o   37.084   11.681   17.952   11.085   0.0000   0.0000   17.952   11.085  ?   ?    37.084   11.681 0.000000 11.68076 
1 1 1  -29  -20   13 o   34.538   13.500   13.388   15.485   0.0000   0.0000   13.388   15.485  ?   ?    34.538   13.500 0.000000 13.49988 
1 1 1  -29  -20   14 o   24.404   11.133  -4.4652   13.806   0.0000   0.0000  -4.4652   13.806  ?   ?    24.404   11.133 0.000000 11.13323 
1 1 1  -29  -20   15 o   85.941   10.140   96.886   19.593   0.0000   0.0000   96.886   19.593  ?   ?    85.941   10.140 0.000000 10.13971 
1 1 1  -29  -20   16 o   16.137   7.5505  -5.4930   6.9660   0.0000   0.0000  -5.4930   6.9660  ?   ?    16.137   7.5505 0.000000 7.550548 
1 1 1  -29  -20   17 o   22.688   10.070   0.0008   10.450   0.0000   0.0000   0.0008   10.450  ?   ?    22.688   10.070 0.000000 10.07025 
1 1 1  -29  -20   18 o   30.711   11.295   12.703   10.449   0.0000   0.0000   12.703   10.449  ?   ?    30.711   11.295 0.000000 11.29537 
1 1 1  -29  -20   19 o   18.890   8.3292  -0.0950   7.0352   0.0000   0.0000  -0.0950   7.0352  ?   ?    18.890   8.3292 0.000000 8.329187 
1 1 1  -29  -20   20 o   31.683   14.843   7.5911   27.059   0.0000   0.0000   7.5911   27.059  ?   ?    31.683   14.843 0.000000 14.84268 
1 1 1  -29  -20   21 o   31.231   14.749   8.9557   27.686   0.0000   0.0000   8.9557   27.686  ?   ?    31.231   14.749 0.000000 14.74911 
1 1 1  -29  -19    1 o  126.476   8.7993  187.512   25.353  212.294   39.160  169.628   33.267  132.930   13.017  118.970   12.378 13.95957 17.96310 
1 1 1  -29  -19    2 o   59.599   13.234   43.991   17.610  102.316   29.723   12.445   21.860   91.107   14.734   40.326   15.955 50.78164 21.71754 
1 1 1  -29  -19    3 o   52.992   15.650   34.997   20.324   32.819   23.457   41.556   40.706   52.026   17.050   60.217   22.268 -8.190876 28.04602 
1 1 1  -29  -19    4 f   84.428   13.942   88.192   26.044   72.867   32.176  117.306   44.349   74.598   18.819   93.756   21.140 -19.15840 28.30346 
1 1 1  -29  -19    5 o   51.306   16.163   32.884   21.224   47.947   27.131   9.1305   34.071   60.757   18.117   45.136   19.096 15.62160 26.32222 
1 1 1  -29  -19    6 f   77.103   14.525   75.232   24.732   72.997   30.131   79.847   43.300   74.287   17.904   75.271   22.984 -0.9831085 29.13511 
1 1 1  -29  -19    7 o  142.949   9.9210  244.802   32.310  242.749   43.032  247.456   48.917  139.752   13.604  139.488   15.562 0.2643127 20.67004 
1 1 1  -29  -19    8 o  106.709   20.480  159.243   48.277   0.0000   0.0000  159.243   48.277  ?   ?   106.709   20.480 0.000000 20.47974 
1 1 1  -29  -19    9 o  102.861   20.910  153.242   47.625   0.0000   0.0000  153.242   47.625  ?   ?   102.861   20.910 0.000000 20.91032 
1 1 1  -29  -19   10 o   51.932   16.521   37.051   22.128   34.190   26.472   43.685   40.313   50.386   18.057   55.811   21.792 -5.425117 28.30092 
1 1 1  -29  -19   11 o  117.208   9.4565  168.509   25.193   0.0000   0.0000  168.509   25.193  ?   ?   117.208   9.4565 0.000000 9.456490 
1 1 1  -29  -19   12 o   63.412   13.140   53.973   18.473   0.0000   0.0000   53.973   18.473  ?   ?    63.412   13.140 0.000000 13.13974 
1 1 1  -29  -19   13 o   68.136   11.717   61.089   17.642   0.0000   0.0000   61.089   17.642  ?   ?    68.136   11.717 0.000000 11.71704 
1 1 1  -29  -19   14 o   61.778   13.811   53.830   19.068   0.0000   0.0000   53.830   19.068  ?   ?    61.778   13.811 0.000000 13.81117 
1 1 1  -29  -19   15 o   63.163   12.158   54.845   16.966   0.0000   0.0000   54.845   16.966  ?   ?    63.163   12.158 0.000000 12.15814 
1 1 1  -29  -19   16 o   70.759   9.8497   65.646   15.545   0.0000   0.0000   65.646   15.545  ?   ?    70.759   9.8497 0.000000 9.849668 
1 1 1  -29  -19   17 o   24.690   10.053   5.1983   8.9448   0.0000   0.0000   5.1983   8.9448  ?   ?    24.690   10.053 0.000000 10.05296 
1 1 1  -29  -19   18 o   72.920   9.1859   70.036   15.016   0.0000   0.0000   70.036   15.016  ?   ?    72.920   9.1859 0.000000 9.185873 
1 1 1  -29  -19   19 o   26.886   10.857   7.6306   10.334   0.0000   0.0000   7.6306   10.334  ?   ?    26.886   10.857 0.000000 10.85714 
1 1 1  -29  -19   20 o   34.106   11.624   17.479   10.886   0.0000   0.0000   17.479   10.886  ?   ?    34.106   11.624 0.000000 11.62367 
1 1 1  -29  -19   21 o   34.976   15.968   20.929   28.473   0.0000   0.0000   20.929   28.473  ?   ?    34.976   15.968 0.000000 15.96835 
1 1 1  -29  -18    1 o   75.989   16.588   72.441   28.083   72.441   28.083   0.0000   0.0000   75.989   16.588  ?   ?  0.000000 16.58772 
1 1 1  -29  -18    2 o  131.684   8.8778  203.193   26.643  220.144   40.425  190.174   35.427  135.365   13.194  126.068   12.419 9.296715 18.11980 
1 1 1  -29  -18    3 o   92.189   10.069  100.875   20.934  138.657   33.093   75.673   27.028  106.791   13.843   77.773   15.701 29.01797 20.93222 
1 1 1  -29  -18    4 o   91.455   12.374  101.270   25.278  127.449   32.418   60.667   40.374  101.945   14.261   68.385   22.366 33.55960 26.52631 
1 1 1  -29  -18    5 o   36.039   15.149   4.4683   21.219   5.8135   25.426   1.3812   38.517   39.361   16.566   45.270   19.737 -5.908844 25.76771 
1 1 1  -29  -18    6 o   32.432   14.304  -3.4656   20.765 -16.3846   24.627   28.308   38.621   31.437   14.534   53.673   21.216 -22.23644 25.71679 
1 1 1  -29  -18    7 o  156.025   10.044  290.585   35.733  302.922   46.121  272.058   56.518  157.324   12.901  145.492   17.283 11.83113 21.56699 
1 1 1  -29  -18    8 o   65.518   22.904   60.267   42.368   0.0000   0.0000   60.267   42.368  ?   ?    65.518   22.904 0.000000 22.90368 
1 1 1  -29  -18   10 o   57.211   20.744   46.182   35.057   0.0000   0.0000   46.182   35.057  ?   ?    57.211   20.744 0.000000 20.74371 
1 1 1  -29  -18   11 o   62.036   20.867   58.674   35.078   0.0000   0.0000   58.674   35.078  ?   ?    62.036   20.867 0.000000 20.86691 
1 1 1  -29  -18   12 o   79.769   10.947   80.554   19.491   0.0000   0.0000   80.554   19.491  ?   ?    79.769   10.947 0.000000 10.94734 
1 1 1  -29  -18   13 o   96.579   9.8419  116.635   21.486   0.0000   0.0000  116.635   21.486  ?   ?    96.579   9.8419 0.000000 9.841904 
1 1 1  -29  -18   14 o   81.130   11.243   85.604   20.350   0.0000   0.0000   85.604   20.350  ?   ?    81.130   11.243 0.000000 11.24331 
1 1 1  -29  -18   15 o   66.995   12.030   60.619   17.797   0.0000   0.0000   60.619   17.797  ?   ?    66.995   12.030 0.000000 12.03005 
1 1 1  -29  -18   16 o   45.720   18.548   34.277   30.321   0.0000   0.0000   34.277   30.321  ?   ?    45.720   18.548 0.000000 18.54835 
1 1 1  -29  -18   17 o   33.273   12.034   14.694   11.789   0.0000   0.0000   14.694   11.789  ?   ?    33.273   12.034 0.000000 12.03400 
1 1 1  -29  -18   18 o   85.338   9.0353   94.585   17.408   0.0000   0.0000   94.585   17.408  ?   ?    85.338   9.0353 0.000000 9.035335 
1 1 1  -29  -18   19 f   50.635   11.708   36.967   13.318   0.0000   0.0000   36.967   13.318  ?   ?    50.635   11.708 0.000000 11.70752 
1 1 1  -29  -18   20 o   58.144   10.090   46.677   12.962   0.0000   0.0000   46.677   12.962  ?   ?    58.144   10.090 0.000000 10.09035 
1 1 1  -29  -18   21 o   32.813   11.463   16.103   10.611   0.0000   0.0000   16.103   10.611  ?   ?    32.813   11.463 0.000000 11.46258 
1 1 1  -29  -18   22 o   26.438   12.833 -12.3324   24.372   0.0000   0.0000 -12.3324   24.372  ?   ?    26.438   12.833 0.000000 12.83254 
1 1 1  -29  -18   23 o   42.319   18.256   49.823   32.252   0.0000   0.0000   49.823   32.252  ?   ?    42.319   18.256 0.000000 18.25638 
1 1 1  -29  -17    1 o  128.003   13.003  195.802   37.627  195.802   37.627   0.0000   0.0000  128.003   13.003  ?   ?  0.000000 13.00317 
1 1 1  -29  -17    2 o  129.764   8.7074  196.925   25.753  237.078   38.308  163.817   34.785  141.253   11.942  116.755   13.229 24.49796 17.82200 
1 1 1  -29  -17    3 o  122.419   9.0391  175.807   25.188  202.070   38.572  156.280   33.259  129.706   13.154  114.001   12.956 15.70493 18.46288 
1 1 1  -29  -17    4 o   81.339   10.690   79.115   19.451  102.357   31.562   64.881   24.698   90.767   15.738   71.993   15.429 18.77405 22.03964 
1 1 1  -29  -17    5 o  151.135   9.3532  268.891   32.247  285.419   45.263  251.855   45.954  153.914   12.948  143.867   14.115 10.04744 19.15429 
1 1 1  -29  -17    6 o  131.542   10.036  205.344   30.034  255.699   40.242  142.025   45.126  145.751   12.154  104.311   19.590 41.44015 23.05459 
1 1 1  -29  -17    7 o  234.756   9.8567  653.434   52.927  630.166   71.282  682.024   79.015  226.987   13.763  235.101   14.735 -8.114716 20.16289 
1 1 1  -29  -17    8 o  100.244   15.258  127.605   33.958  127.605   33.958   0.0000   0.0000  100.244   15.258  ?   ?  0.000000 15.25773 
1 1 1  -29  -17    9 o   41.125   15.947   16.556   21.473   2.7513   25.563   49.646   39.578   37.479   16.211   60.624   22.032 -23.14495 27.35356 
1 1 1  -29  -17   10 f   39.294   18.055 -12.3600   37.188   0.0000   0.0000 -12.3600   37.188  ?   ?    39.294   18.055 0.000000 18.05491 
1 1 1  -29  -17   11 o   51.494   20.960   30.954   38.869   0.0000   0.0000   30.954   38.869  ?   ?    51.494   20.960 0.000000 20.95989 
1 1 1  -29  -17   12 o   44.324   16.128   25.005   21.216   13.272   25.390   52.155   38.622   40.086   16.690   58.358   21.670 -18.27171 27.35251 
1 1 1  -29  -17   13 o   42.577   12.537   23.999   13.059   0.0000   0.0000   23.999   13.059  ?   ?    42.577   12.537 0.000000 12.53696 
1 1 1  -29  -17   14 o   90.419   9.1533  101.468   18.712   0.0000   0.0000  101.468   18.712  ?   ?    90.419   9.1533 0.000000 9.153292 
1 1 1  -29  -17   15 o   94.029   10.602  113.738   22.456   0.0000   0.0000  113.738   22.456  ?   ?    94.029   10.602 0.000000 10.60231 
1 1 1  -29  -17   16 o   51.708   12.968   37.764   15.343   0.0000   0.0000   37.764   15.343  ?   ?    51.708   12.968 0.000000 12.96831 
1 1 1  -29  -17   17 o   18.968   8.7871  -5.5497   9.0717   0.0000   0.0000  -5.5497   9.0717  ?   ?    18.968   8.7871 0.000000 8.787082 
1 1 1  -29  -17   18 o   43.582   12.098   27.316   12.514   0.0000   0.0000   27.316   12.514  ?   ?    43.582   12.098 0.000000 12.09769 
1 1 1  -29  -17   19 o  102.070   8.8012  134.257   20.393   0.0000   0.0000  134.257   20.393  ?   ?   102.070   8.8012 0.000000 8.801229 
1 1 1  -29  -17   20 o   64.074   10.528   56.636   14.928   0.0000   0.0000   56.636   14.928  ?   ?    64.074   10.528 0.000000 10.52829 
1 1 1  -29  -17   21 o   14.651   7.1639 -12.6998   7.9964   0.0000   0.0000 -12.6998   7.9964  ?   ?    14.651   7.1639 0.000000 7.163949 
1 1 1  -29  -17   22 o   43.501   12.025   29.567   12.392   0.0000   0.0000   29.567   12.392  ?   ?    43.501   12.025 0.000000 12.02485 
1 1 1  -29  -17   23 o   47.181   19.278   61.742   33.031   0.0000   0.0000   61.742   33.031  ?   ?    47.181   19.278 0.000000 19.27762 
1 1 1  -29  -16    1 o  263.805   13.492  825.975   81.325  825.975   81.325   0.0000   0.0000  263.805   13.492  ?   ?  0.000000 13.49230 
1 1 1  -29  -16    2 o  227.790   12.996  616.041   67.585  616.041   67.585   0.0000   0.0000  227.790   12.996  ?   ?  0.000000 12.99632 
1 1 1  -29  -16    3 o  217.905   8.8849  554.082   44.290  575.279   63.650  534.183   61.668  220.048   12.671  211.973   12.750 8.075470 17.97533 
1 1 1  -29  -16    4 o  107.929   9.4118  137.096   23.054  179.512   35.873  107.251   30.091  122.277   12.996   93.647   14.484 28.62984 19.45979 
1 1 1  -29  -16    5 o  163.163   8.8612  311.851   33.020  373.629   48.911  260.114   44.760  177.027   12.125  146.909   13.439 30.11823 18.10085 
1 1 1  -29  -16    6 o   94.627   10.529  106.920   22.454   98.148   33.194  114.321   30.487   87.872   17.094   96.376   14.226 -8.503265 22.23936 
1 1 1  -29  -16    7 o  131.450   13.810  211.533   40.994  211.533   40.994   0.0000   0.0000  131.450   13.810  ?   ?  0.000000 13.80984 
1 1 1  -29  -16    8 f  133.632   10.042  213.053   30.537  225.091   40.807  197.734   46.034  135.414   13.318  124.698   16.509 10.71615 21.21084 
1 1 1  -29  -16    9 o  157.272   16.263  316.507   57.789   0.0000   0.0000  316.507   57.789  ?   ?   157.272   16.263 0.000000 16.26298 
1 1 1  -29  -16   10 o   47.330   20.264   13.709   39.171   0.0000   0.0000   13.709   39.171  ?   ?    47.330   20.264 0.000000 20.26413 
1 1 1  -29  -16   11 o   69.317   22.675   73.584   41.493   0.0000   0.0000   73.584   41.493  ?   ?    69.317   22.675 0.000000 22.67452 
1 1 1  -29  -16   12 o   39.160   17.906  -7.2446   35.979   0.0000   0.0000  -7.2446   35.979  ?   ?    39.160   17.906 0.000000 17.90594 
1 1 1  -29  -16   13 o   17.868   8.3414  -7.1353   8.4238   0.0000   0.0000  -7.1353   8.4238  ?   ?    17.868   8.3414 0.000000 8.341397 
1 1 1  -29  -16   14 o   78.856   9.7879   77.764   17.314   0.0000   0.0000   77.764   17.314  ?   ?    78.856   9.7879 0.000000 9.787877 
1 1 1  -29  -16   15 o   35.545   12.000   16.165   11.600   0.0000   0.0000   16.165   11.600  ?   ?    35.545   12.000 0.000000 11.99990 
1 1 1  -29  -16   16 o   11.192   5.6744 -25.8005   7.4227   0.0000   0.0000 -25.8005   7.4227  ?   ?    11.192   5.6744 0.000000 5.674436 
1 1 1  -29  -16   17 o   42.125   12.140   24.794   12.363   0.0000   0.0000   24.794   12.363  ?   ?    42.125   12.140 0.000000 12.14045 
1 1 1  -29  -16   18 f   58.574   10.590   46.030   13.697   0.0000   0.0000   46.030   13.697  ?   ?    58.574   10.590 0.000000 10.59040 
1 1 1  -29  -16   19 o   29.609   11.267   10.434   10.580   0.0000   0.0000   10.434   10.580  ?   ?    29.609   11.267 0.000000 11.26692 
1 1 1  -29  -16   20 o   56.890   11.052   45.099   13.894   0.0000   0.0000   45.099   13.894  ?   ?    56.890   11.052 0.000000 11.05158 
1 1 1  -29  -16   21 o   36.353   11.693   19.590   11.061   0.0000   0.0000   19.590   11.061  ?   ?    36.353   11.693 0.000000 11.69275 
1 1 1  -29  -16   22 o   24.364   10.295   4.6693   9.8831   0.0000   0.0000   4.6693   9.8831  ?   ?    24.364   10.295 0.000000 10.29520 
1 1 1  -29  -16   23 o   44.968   19.260   55.226   35.410   0.0000   0.0000   55.226   35.410  ?   ?    44.968   19.260 0.000000 19.26006 
1 1 1  -29  -15    1 o  267.790   13.527  849.311   82.774  849.311   82.774   0.0000   0.0000  267.790   13.527  ?   ?  0.000000 13.52722 
1 1 1  -29  -15    2 o  125.882   13.127  189.100   37.325  189.100   37.325   0.0000   0.0000  125.882   13.127  ?   ?  0.000000 13.12677 
1 1 1  -29  -15    3 o   94.293   14.923  108.560   31.185  108.560   31.185   0.0000   0.0000   94.293   14.923  ?   ?  0.000000 14.92304 
1 1 1  -29  -15    4 o   38.600   12.514   17.204   12.652   23.415   23.714   14.732   14.959   47.132   17.065   37.811   13.571 9.320999 21.80354 
1 1 1  -29  -15    5 o  100.581   9.4258  119.226   21.480  143.160   35.037  104.814   27.189  108.438   14.454   93.052   13.109 15.38604 19.51312 
1 1 1  -29  -15    6 o  126.936   13.909  195.663   39.812  195.663   39.812   0.0000   0.0000  126.936   13.909  ?   ?  0.000000 13.90893 
1 1 1  -29  -15    7 o  101.706   10.690  123.605   24.551  150.422   34.495   96.074   34.951  110.854   13.877   86.249   18.247 24.60527 22.92461 
1 1 1  -29  -15    8 o  223.165   9.4136  588.266   48.051  635.117   67.392  539.816   68.532  228.974   12.891  209.712   14.341 19.26178 19.28333 
1 1 1  -29  -15    9 o   92.607   11.226  104.241   23.346   82.215   32.247  128.501   33.842   78.578   18.251  100.798   15.111 -22.21989 23.69478 
1 1 1  -29  -15   10 o   42.499   15.724   19.930   20.300   27.221   24.836   5.2558   35.236   47.915   17.447   43.507   18.924 4.407482 25.73971 
1 1 1  -29  -15   11 o  116.084   19.049  185.297   48.935   0.0000   0.0000  185.297   48.935  ?   ?   116.084   19.049 0.000000 19.04872 
1 1 1  -29  -15   12 o  116.041   16.374  180.311   42.347   0.0000   0.0000  180.311   42.347  ?   ?   116.041   16.374 0.000000 16.37355 
1 1 1  -29  -15   13 o  102.266   11.068  130.877   25.534  135.406   34.084  125.084   38.548  100.452   15.282   93.233   18.687 7.218590 24.14026 
1 1 1  -29  -15   14 o   56.446   19.809   48.823   31.714   0.0000   0.0000   48.823   31.714  ?   ?    56.446   19.809 0.000000 19.80944 
1 1 1  -29  -15   15 o   66.853   10.513   57.051   15.580   0.0000   0.0000   57.051   15.580  ?   ?    66.853   10.513 0.000000 10.51285 
1 1 1  -29  -15   16 o   35.107   11.669   15.939   10.974   0.0000   0.0000   15.939   10.974  ?   ?    35.107   11.669 0.000000 11.66878 
1 1 1  -29  -15   17 o  105.248   10.449  143.391   24.877   0.0000   0.0000  143.391   24.877  ?   ?   105.248   10.449 0.000000 10.44857 
1 1 1  -29  -15   18 o   75.676   11.192   76.764   18.831   0.0000   0.0000   76.764   18.831  ?   ?    75.676   11.192 0.000000 11.19190 
1 1 1  -29  -15   19 f   85.946   9.2014   95.032   17.847   0.0000   0.0000   95.032   17.847  ?   ?    85.946   9.2014 0.000000 9.201408 
1 1 1  -29  -15   20 o   51.659   10.802   36.724   12.380   0.0000   0.0000   36.724   12.380  ?   ?    51.659   10.802 0.000000 10.80160 
1 1 1  -29  -15   21 o   78.156   9.4674   81.336   16.617   0.0000   0.0000   81.336   16.617  ?   ?    78.156   9.4674 0.000000 9.467397 
1 1 1  -29  -15   22 o   37.782   12.083   21.729   11.823   0.0000   0.0000   21.729   11.823  ?   ?    37.782   12.083 0.000000 12.08288 
1 1 1  -29  -15   23 o   28.000   11.114   9.5222   10.640   0.0000   0.0000   9.5222   10.640  ?   ?    28.000   11.114 0.000000 11.11436 
1 1 1  -29  -14    1 o   18.068   8.6675 -14.7630   10.355 -21.9884   27.378 -13.5569   11.186   32.761   15.207   19.527   9.2669 13.23385 17.80845 
1 1 1  -29  -14    2 o   72.872   16.650   66.042   27.204   66.042   27.204   0.0000   0.0000   72.872   16.650  ?   ?  0.000000 16.64996 
1 1 1  -29  -14    3 o  103.695   12.999  128.807   30.224  128.807   30.224   0.0000   0.0000  103.695   12.999  ?   ?  0.000000 12.99934 
1 1 1  -29  -14    4 o  211.998   12.887  533.502   62.336  533.502   62.336   0.0000   0.0000  211.998   12.887  ?   ?  0.000000 12.88746 
1 1 1  -29  -14    5 o   30.769   13.863  -8.9831   20.615  -8.9831   20.615   0.0000   0.0000   30.769   13.863  ?   ?  0.000000 13.86319 
1 1 1  -29  -14    6 o  159.759   8.8731  298.823   32.369  380.236   48.129  231.587   43.739  178.879   11.803  138.396   13.978 40.48306 18.29424 
1 1 1  -29  -14    7 o  128.953   9.4187  196.001   27.651  250.768   40.489  148.132   37.853  144.590   12.333  109.396   15.530 35.19367 19.83108 
1 1 1  -29  -14    8 o   63.867   18.715   53.104   29.160   0.0000   0.0000   53.104   29.160  ?   ?    63.867   18.715 0.000000 18.71452 
1 1 1  -29  -14    9 o   44.122   14.536   23.453   17.040   41.797   25.843   9.3425   22.665   56.922   17.821   38.842   15.931 18.07993 23.90388 
1 1 1  -29  -14   10 o  102.649   10.586  127.450   24.555  117.210   34.249  138.281   35.223   95.158   16.285  104.249   15.184 -9.090500 22.26581 
1 1 1  -29  -14   11 o   61.644   14.932   49.848   20.875   59.767   27.573   36.530   31.953   66.149   17.796   53.679   19.750 12.46984 26.58525 
1 1 1  -29  -14   12 o  109.109   16.719  159.064   40.488   0.0000   0.0000  159.064   40.488  ?   ?   109.109   16.719 0.000000 16.71896 
1 1 1  -29  -14   13 o  118.469   16.130  188.820   42.670   0.0000   0.0000  188.820   42.670  ?   ?   118.469   16.130 0.000000 16.13005 
1 1 1  -29  -14   14 o   53.127   15.664   39.301   20.374   22.965   27.059   60.684   30.959   44.559   17.712   63.238   19.458 -18.67885 26.31257 
1 1 1  -29  -14   15 o   50.237   11.702   33.179   13.225   0.0000   0.0000   33.179   13.225  ?   ?    50.237   11.702 0.000000 11.70194 
1 1 1  -29  -14   16 o   75.948   9.7249   72.742   16.544   0.0000   0.0000   72.742   16.544  ?   ?    75.948   9.7249 0.000000 9.724851 
1 1 1  -29  -14   17 o   34.407   12.005   15.115   11.636   0.0000   0.0000   15.115   11.636  ?   ?    34.407   12.005 0.000000 12.00462 
1 1 1  -29  -14   18 o   30.226   11.220   10.731   10.351   0.0000   0.0000   10.731   10.351  ?   ?    30.226   11.220 0.000000 11.21981 
1 1 1  -29  -14   19 o   25.081   10.467   4.0388   10.021   0.0000   0.0000   4.0388   10.021  ?   ?    25.081   10.467 0.000000 10.46741 
1 1 1  -29  -14   20 f   38.083   12.343   20.664   12.310   0.0000   0.0000   20.664   12.310  ?   ?    38.083   12.343 0.000000 12.34311 
1 1 1  -29  -14   21 o   57.013   11.226   45.560   14.150   0.0000   0.0000   45.560   14.150  ?   ?    57.013   11.226 0.000000 11.22608 
1 1 1  -29  -14   22 f   30.510   11.440   12.369   10.816   0.0000   0.0000   12.369   10.816  ?   ?    30.510   11.440 0.000000 11.44027 
1 1 1  -29  -14   23 o   16.551   7.9185  -8.9997   8.5147   0.0000   0.0000  -8.9997   8.5147  ?   ?    16.551   7.9185 0.000000 7.918538 
1 1 1  -29  -13    1 o   51.529   13.043   32.391   15.418   34.846   30.545   31.551   17.860   55.885   19.453   51.002   14.558 4.882946 24.29740 
1 1 1  -29  -13    2 o   98.470   16.997  119.056   36.982  119.056   36.982   0.0000   0.0000   98.470   16.997  ?   ?  0.000000 16.99692 
1 1 1  -29  -13    3 o  298.695   14.187  1059.81   96.865  1059.81   96.865   0.0000   0.0000  298.695   14.187  ?   ?  0.000000 14.18670 
1 1 1  -29  -13    4 o  104.971   14.297  133.118   33.511  133.118   33.511   0.0000   0.0000  104.971   14.297  ?   ?  0.000000 14.29702 
1 1 1  -29  -13    5 f   88.761   9.4557   92.860   18.945   66.966   29.603  110.820   24.654   72.831   17.868   96.505   11.361 -23.67473 21.17386 
1 1 1  -29  -13    6 o  123.026   8.7404  177.230   24.490  149.269   36.897  199.249   32.743  110.601   14.934  129.662   11.123 -19.06100 18.62076 
1 1 1  -29  -13    7 o  125.518   12.035  188.510   34.207   0.0000   0.0000  188.510   34.207  ?   ?   125.518   12.035 0.000000 12.03531 
1 1 1  -29  -13    8 o   41.903   15.016   18.966   18.306   3.3931   26.210   33.798   25.579   39.016   16.637   52.881   17.819 -13.86464 24.37835 
1 1 1  -29  -13    9 f  136.983   9.7899  222.806   30.540  271.582   44.082  177.788   42.350  149.399   13.000  118.937   15.933 30.46234 20.56366 
1 1 1  -29  -13   10 o  100.850   10.650  122.774   24.251  161.294   34.023   82.988   34.577  114.265   13.233   78.284   19.373 35.98078 23.46136 
1 1 1  -29  -13   11 o  123.854   9.7635  184.288   27.497  216.341   38.874  152.191   38.901  131.986   13.017  108.318   16.160 23.66801 20.75025 
1 1 1  -29  -13   12 o  103.101   10.733  130.089   24.996  120.624   36.742  138.245   34.105   94.489   17.610  103.530   14.790 -9.040817 22.99671 
1 1 1  -29  -13   13 o   88.269   18.635  109.833   36.523   0.0000   0.0000  109.833   36.523  ?   ?    88.269   18.635 0.000000 18.63504 
1 1 1  -29  -13   14 o  136.495   15.289  248.594   47.020   0.0000   0.0000  248.594   47.020  ?   ?   136.495   15.289 0.000000 15.28903 
1 1 1  -29  -13   15 o   70.093   14.148   66.327   21.948   76.927   29.559   53.301   32.768   72.394   17.911   58.558   20.160 13.83589 26.96692 
1 1 1  -29  -13   16 o   29.394   11.540   8.0664   11.357   0.0000   0.0000   8.0664   11.357  ?   ?    29.394   11.540 0.000000 11.53984 
1 1 1  -29  -13   17 o   64.313   10.283   53.217   14.650   0.0000   0.0000   53.217   14.650  ?   ?    64.313   10.283 0.000000 10.28288 
1 1 1  -29  -13   18 o   58.647   12.407   47.240   16.160   0.0000   0.0000   47.240   16.160  ?   ?    58.647   12.407 0.000000 12.40747 
1 1 1  -29  -13   19 o   24.838   10.146   4.6201   9.1469   0.0000   0.0000   4.6201   9.1469  ?   ?    24.838   10.146 0.000000 10.14606 
1 1 1  -29  -13   20 o   72.099   10.038   68.203   16.143   0.0000   0.0000   68.203   16.143  ?   ?    72.099   10.038 0.000000 10.03847 
1 1 1  -29  -13   21 o   17.256   8.1974  -8.6204   8.7966   0.0000   0.0000  -8.6204   8.7966  ?   ?    17.256   8.1974 0.000000 8.197440 
1 1 1  -29  -13   22 o   86.635   9.1297   98.632   17.860   0.0000   0.0000   98.632   17.860  ?   ?    86.635   9.1297 0.000000 9.129701 
1 1 1  -29  -13   23 o   22.695   9.5915   3.1550   8.5808   0.0000   0.0000   3.1550   8.5808  ?   ?    22.695   9.5915 0.000000 9.591519 
1 1 1  -29  -12    1 o   23.489   10.658  -7.0874   12.440   10.027   28.728 -11.0374   13.802   43.972   17.974   23.529   10.879 20.44275 21.00941 
1 1 1  -29  -12    2 o  300.803   9.9212  1053.48   68.320  1282.87   98.865  843.804   94.520  330.105   13.090  266.143   15.560 63.96219 20.33399 
1 1 1  -29  -12    3 o  256.552   13.818  779.578   80.966  779.578   80.966   0.0000   0.0000  256.552   13.818  ?   ?  0.000000 13.81762 
1 1 1  -29  -12    4 o  182.830   12.643  395.460   52.665  395.460   52.665   0.0000   0.0000  182.830   12.643  ?   ?  0.000000 12.64323 
1 1 1  -29  -12    5 o  218.858   12.971  567.813   64.787  567.813   64.787   0.0000   0.0000  218.858   12.971  ?   ?  0.000000 12.97116 
1 1 1  -29  -12    6 o   24.271   10.528  -1.2902   10.842   0.0000   0.0000  -1.2902   10.842  ?   ?    24.271   10.528 0.000000 10.52782 
1 1 1  -29  -12    7 o   71.913   11.133   62.267   17.761  112.110   28.275   29.781   22.827   96.211   13.165   50.291   16.832 45.91983 21.36884 
1 1 1  -29  -12    8 o   34.147   13.115   9.9661   14.422   54.892   25.913 -10.1948   17.359   65.528   17.079   27.273   12.458 38.25487 21.14009 
1 1 1  -29  -12    9 o   53.549   14.184   36.120   17.687   38.737   27.364   34.242   23.180   55.717   18.423   52.528   16.930 3.188389 25.02072 
1 1 1  -29  -12   10 o   54.138   16.049   37.570   21.340   32.172   29.924   43.156   30.442   52.388   19.140   57.929   19.439 -5.540714 27.28001 
1 1 1  -29  -12   11 o  161.813   9.4803  312.381   35.013  329.975   48.157  292.650   50.997  163.607   12.945  152.430   14.779 11.17693 19.64699 
1 1 1  -29  -12   12 o   47.564   15.736   28.741   19.962   17.452   26.889   42.604   29.796   43.749   17.567   56.366   19.230 -12.61726 26.04561 
1 1 1  -29  -12   13 o   49.121   18.821   29.026   29.654   0.0000   0.0000   29.026   29.654  ?   ?    49.121   18.821 0.000000 18.82085 
1 1 1  -29  -12   14 o   26.851   12.981 -31.5546   24.306   0.0000   0.0000 -31.5546   24.306  ?   ?    26.851   12.981 0.000000 12.98072 
1 1 1  -29  -12   15 o   61.006   14.782   50.912   20.453   72.020   27.769   25.880   30.240   70.924   17.248   46.580   18.655 24.34402 25.40635 
1 1 1  -29  -12   16 o   81.694   9.3616   82.811   17.216   0.0000   0.0000   82.811   17.216  ?   ?    81.694   9.3616 0.000000 9.361572 
1 1 1  -29  -12   17 o   64.603   10.296   53.442   14.737   0.0000   0.0000   53.442   14.737  ?   ?    64.603   10.296 0.000000 10.29623 
1 1 1  -29  -12   18 o   50.773   10.709   34.002   12.071   0.0000   0.0000   34.002   12.071  ?   ?    50.773   10.709 0.000000 10.70865 
1 1 1  -29  -12   19 o   44.807   12.933   28.376   14.020   0.0000   0.0000   28.376   14.020  ?   ?    44.807   12.933 0.000000 12.93278 
1 1 1  -29  -12   20 o   51.488   12.726   37.635   14.934   0.0000   0.0000   37.635   14.934  ?   ?    51.488   12.726 0.000000 12.72631 
1 1 1  -29  -12   21 o   51.989   11.476   37.700   13.310   0.0000   0.0000   37.700   13.310  ?   ?    51.989   11.476 0.000000 11.47571 
1 1 1  -29  -12   22 o   38.157   12.041   21.197   11.774   0.0000   0.0000   21.197   11.774  ?   ?    38.157   12.041 0.000000 12.04088 
1 1 1  -29  -11    1 o   48.105   13.158   28.011   14.927   32.365   30.208   26.604   17.169   54.703   19.322   47.377   14.474 7.326244 24.14230 
1 1 1  -29  -11    2 f  263.165   9.4188  804.794   56.731  926.415   82.912  697.731   77.792  280.717   12.919  242.988   14.025 37.72910 19.06797 
1 1 1  -29  -11    3 o  122.906   14.994  181.406   41.374  181.406   41.374   0.0000   0.0000  122.906   14.994  ?   ?  0.000000 14.99433 
1 1 1  -29  -11    4 o   73.249   18.863   67.473   31.865   67.473   31.865   0.0000   0.0000   73.249   18.863  ?   ?  0.000000 18.86282 
1 1 1  -29  -11    6 o   85.821   15.849   90.940   30.034   90.940   30.034   0.0000   0.0000   85.821   15.849  ?   ?  0.000000 15.84948 
1 1 1  -29  -11    7 o   97.560   9.2864  112.095   20.519  117.616   31.653  108.093   26.948   98.160   14.502   94.690   12.737 3.470024 19.30164 
1 1 1  -29  -11    8 o  199.618   8.8650  466.519   40.466  515.390   58.611  422.004   55.938  207.814   12.359  187.524   13.095 20.28929 18.00572 
1 1 1  -29  -11    9 o   59.179   14.351   44.095   19.266   30.421   28.304   55.901   26.300   51.717   18.654   65.863   17.226 -14.14545 25.39119 
1 1 1  -29  -11   10 o   92.405   11.470  103.542   23.775  119.370   32.433   85.156   34.955   97.554   14.981   79.916   19.300 17.63787 24.43131 
1 1 1  -29  -11   11 o  139.270   9.5200  231.274   30.212  213.606   40.802  252.716   44.950  131.099   13.782  142.569   13.931 -11.47012 19.59652 
1 1 1  -29  -11   12 o  142.689   9.4243  243.690   30.655  232.445   41.404  257.332   45.605  136.453   13.409  143.026   14.092 -6.572586 19.45218 
1 1 1  -29  -11   13 o  138.979   10.091  234.238   31.931  254.554   45.268  214.120   45.047  141.279   14.168  128.092   15.666 13.18719 21.12264 
1 1 1  -29  -11   14 o   65.417   19.463   62.432   31.342   0.0000   0.0000   62.432   31.342  ?   ?    65.417   19.463 0.000000 19.46323 
1 1 1  -29  -11   15 o   69.688   19.341   72.440   31.987   0.0000   0.0000   72.440   31.987  ?   ?    69.688   19.341 0.000000 19.34076 
1 1 1  -29  -11   16 o   27.977   12.645  -4.6758   17.308  -5.6346   22.904  -3.3995   26.425   31.685   14.410   34.468   15.597 -2.783062 21.23501 
1 1 1  -29  -11   17 o   58.695   10.671   44.404   13.829   0.0000   0.0000   44.404   13.829  ?   ?    58.695   10.671 0.000000 10.67055 
1 1 1  -29  -11   18 o   30.424   11.383   10.335   10.696   0.0000   0.0000   10.335   10.696  ?   ?    30.424   11.383 0.000000 11.38304 
1 1 1  -29  -11   19 o   57.909   10.737   44.123   13.728   0.0000   0.0000   44.123   13.728  ?   ?    57.909   10.737 0.000000 10.73660 
1 1 1  -29  -11   20 o   38.285   12.574   20.211   12.753   0.0000   0.0000   20.211   12.753  ?   ?    38.285   12.574 0.000000 12.57354 
1 1 1  -29  -11   21 o   89.571   10.593  106.629   21.331   0.0000   0.0000  106.629   21.331  ?   ?    89.571   10.593 0.000000 10.59315 
1 1 1  -29  -11   22 o   51.420   19.786   55.019   32.871   0.0000   0.0000   55.019   32.871  ?   ?    51.420   19.786 0.000000 19.78634 
1 1 1  -29  -11   23 o   29.637   10.954   11.152   9.8475   0.0000   0.0000   11.152   9.8475  ?   ?    29.637   10.954 0.000000 10.95387 
1 1 1  -29  -10    1 o  256.460   9.0058  762.589   52.865  726.807   74.925  798.062   74.601  248.745   13.187  260.997   12.505 -12.25269 18.17282 
1 1 1  -29  -10    2 o  149.226   13.736  263.763   46.461  263.763   46.461   0.0000   0.0000  149.226   13.736  ?   ?  0.000000 13.73559 
1 1 1  -29  -10    3 o  174.749   8.8251  354.848   35.239  404.727   53.581  316.828   46.780  185.354   12.686  163.950   12.542 21.40422 17.83918 
1 1 1  -29  -10    5 o  392.094   16.564  1845.48  148.546  1845.48  148.546   0.0000   0.0000  392.094   16.564  ?   ?  0.000000 16.56352 
1 1 1  -29  -10    6 o  124.632   13.402  185.819   37.689  185.819   37.689   0.0000   0.0000  124.632   13.402  ?   ?  0.000000 13.40168 
1 1 1  -29  -10    7 o  161.446   11.912  309.101   43.778   0.0000   0.0000  309.101   43.778  ?   ?   161.446   11.912 0.000000 11.91238 
1 1 1  -29  -10    8 o  235.779   9.2251  650.955   49.766  682.569   71.195  620.747   69.593  238.952   13.046  227.589   13.398 11.36302 18.70065 
1 1 1  -29  -10    9 o  163.641   8.7956  314.302   32.875  398.623   48.409  242.134   44.785  182.804   11.612  140.993   14.042 41.81120 18.22146 
1 1 1  -29  -10   10 o   89.718   12.032   97.999   24.124  101.049   32.271   94.135   36.319   89.027   16.417   84.380   19.208 4.647469 25.26780 
1 1 1  -29  -10   11 o   26.329   11.973  -7.9477   15.805  -7.9488   19.158  -7.9455   27.965   29.375   13.288   35.953   16.178 -6.578810 20.93494 
1 1 1  -29  -10   12 o   40.083   13.997   18.637   15.822  -8.7711   21.570   50.556   23.278   30.917   14.031   61.852   16.220 -30.93508 21.44638 
1 1 1  -29  -10   13 o  106.390   9.7455  136.855   23.505  137.324   32.523  136.341   34.009  103.816   14.024  102.834   14.856 0.9820404 20.42981 
1 1 1  -29  -10   14 o   73.594   13.331   69.845   21.662   77.851   29.752   60.812   31.602   74.863   17.629   64.812   19.604 10.05081 26.36513 
1 1 1  -29  -10   15 o   47.119   18.310   26.893   28.352   0.0000   0.0000   26.893   28.352  ?   ?    47.119   18.310 0.000000 18.30975 
1 1 1  -29  -10   16 f   32.621   14.926  -7.5727   25.054   0.0000   0.0000  -7.5727   25.054  ?   ?    32.621   14.926 0.000000 14.92573 
1 1 1  -29  -10   17 o   85.813   12.237   96.149   23.392  108.618   31.942   81.725   34.354   87.116   16.600   71.460   20.121 15.65549 26.08488 
1 1 1  -29  -10   18 o   32.398   10.963   13.062   9.6827   0.0000   0.0000   13.062   9.6827  ?   ?    32.398   10.963 0.000000 10.96329 
1 1 1  -29  -10   19 f   18.018   8.5162  -8.9976   9.2660   0.0000   0.0000  -8.9976   9.2660  ?   ?    18.018   8.5162 0.000000 8.516156 
1 1 1  -29  -10   20 o   73.139   11.216   70.838   18.206   0.0000   0.0000   70.838   18.206  ?   ?    73.139   11.216 0.000000 11.21563 
1 1 1  -29  -10   21 o   46.183   12.828   30.697   14.065   0.0000   0.0000   30.697   14.065  ?   ?    46.183   12.828 0.000000 12.82790 
1 1 1  -29  -10   22 o   44.598   12.683   29.090   13.581   0.0000   0.0000   29.090   13.581  ?   ?    44.598   12.683 0.000000 12.68337 
1 1 1  -29  -10   23 o   20.317   9.1959  -2.5448   9.1927   0.0000   0.0000  -2.5448   9.1927  ?   ?    20.317   9.1959 0.000000 9.195870 
1 1 1  -29   -9    1 o  124.733   11.261  182.484   31.855  182.484   31.855   0.0000   0.0000  124.733   11.261  ?   ?  0.000000 11.26140 
1 1 1  -29   -9    2 o   90.556   9.6689   96.166   19.762  106.138   32.904   90.540   24.716   93.535   15.915   87.106   12.755 6.428787 20.39565 
1 1 1  -29   -9    3 o  168.179   11.659  331.799   44.671   0.0000   0.0000  331.799   44.671  ?   ?   168.179   11.659 0.000000 11.65882 
1 1 1  -29   -9    4 o  331.169   10.418  1278.77   78.993  1434.73  113.527  1132.41  109.982  348.260   14.250  308.376   15.608 39.88361 21.13486 
1 1 1  -29   -9    5 o  127.053   14.993  193.979   42.828  193.979   42.828   0.0000   0.0000  127.053   14.993  ?   ?  0.000000 14.99267 
1 1 1  -29   -9    6 o   54.484   17.632   35.317   25.126   35.317   25.126   0.0000   0.0000   54.484   17.632  ?   ?  0.000000 17.63213 
1 1 1  -29   -9    7 o  166.187   12.840  328.707   48.538  328.707   48.538   0.0000   0.0000  166.187   12.840  ?   ?  0.000000 12.84010 
1 1 1  -29   -9    8 o  181.746   8.8156  386.136   36.620  412.619   52.834  361.651   50.803  186.116   12.455  173.995   12.827 12.12181 17.87870 
1 1 1  -29   -9    9 o  102.388   9.5347  124.015   22.123  123.465   32.838  124.472   29.935  100.078   14.756  101.173   13.223 -1.095413 19.81351 
1 1 1  -29   -9   10 o   42.489   13.434   21.772   14.651   15.551   22.268   26.521   19.455   41.758   16.227   46.968   15.534 -5.209557 22.46379 
1 1 1  -29   -9   11 o   50.842   15.069   32.803   18.815   27.492   23.496   42.296   31.414   48.257   17.041   57.550   19.742 -9.293530 26.07952 
1 1 1  -29   -9   12 o   45.939   14.271   26.496   16.606   19.808   21.983   35.383   25.341   43.244   16.289   52.675   17.736 -9.431274 24.08135 
1 1 1  -29   -9   13 o   26.497   11.693  -2.4310   13.892   18.728   18.025 -33.3840   21.801   40.759   14.860   24.888   12.093 15.87010 19.15928 
1 1 1  -29   -9   14 o   49.344   15.121   32.065   18.720   56.659   24.632  -1.5633   28.802   64.456   16.577   37.474   16.671 26.98201 23.50964 
1 1 1  -29   -9   15 o   31.892   14.652 -10.4762   24.476   0.0000   0.0000 -10.4762   24.476  ?   ?    31.892   14.652 0.000000 14.65183 
1 1 1  -29   -9   16 o   50.307   18.530   34.934   28.139   0.0000   0.0000   34.934   28.139  ?   ?    50.307   18.530 0.000000 18.53014 
1 1 1  -29   -9   17 o   25.925   11.946  -8.3713   16.445   6.6325   21.972 -27.4848   24.799   35.261   15.138   27.552   13.268 7.709158 20.12960 
1 1 1  -29   -9   18 o   99.237   8.7217  121.356   19.640   0.0000   0.0000  121.356   19.640  ?   ?    99.237   8.7217 0.000000 8.721663 
1 1 1  -29   -9   19 o   74.177   9.7445   69.746   16.170   0.0000   0.0000   69.746   16.170  ?   ?    74.177   9.7445 0.000000 9.744515 
1 1 1  -29   -9   20 o   84.270   9.2453   89.584   17.567   0.0000   0.0000   89.584   17.567  ?   ?    84.270   9.2453 0.000000 9.245297 
1 1 1  -29   -9   22 o   15.424   7.4650 -11.4880   8.0942   0.0000   0.0000 -11.4880   8.0942  ?   ?    15.424   7.4650 0.000000 7.464965 
1 1 1  -29   -9   23 o   44.466   11.744   28.099   12.148   0.0000   0.0000   28.099   12.148  ?   ?    44.466   11.744 0.000000 11.74448 
1 1 1  -29   -8    1 f   89.502   8.2564   93.317   16.749   89.652   23.235   97.282   24.167   86.938   11.976   90.638   11.920 -3.699371 16.89676 
1 1 1  -29   -8    2 o  207.345   12.046  503.253   57.012   0.0000   0.0000  503.253   57.012  ?   ?   207.345   12.046 0.000000 12.04605 
1 1 1  -29   -8    3 o  198.359   13.380  463.697   60.486  463.697   60.486   0.0000   0.0000  198.359   13.380  ?   ?  0.000000 13.37986 
1 1 1  -29   -8    4 o   44.157   13.310   23.161   14.586   21.588   30.497   23.628   16.609   49.705   19.076   45.033   14.312 4.671787 23.84788 
1 1 1  -29   -8    5 o  110.396   9.3190  142.512   23.364  170.488   39.532  127.495   28.964  119.165   14.788  103.556   12.450 15.60899 19.33140 
1 1 1  -29   -8    6 o   99.081   17.174  121.027   37.597  121.027   37.597   0.0000   0.0000   99.081   17.174  ?   ?  0.000000 17.17444 
1 1 1  -29   -8    7 o  112.939   13.786  153.497   34.954  153.497   34.954   0.0000   0.0000  112.939   13.786  ?   ?  0.000000 13.78599 
1 1 1  -29   -8    9 o   73.913   10.879   65.738   17.883   97.022   26.085   37.993   24.565   89.242   13.143   55.354   17.382 33.88814 21.79141 
1 1 1  -29   -8   10 o  113.021   8.8734  150.700   22.806  171.711   33.645  132.839   31.020  119.089   12.511  104.248   13.281 14.84158 18.24577 
1 1 1  -29   -8   11 o   80.570   12.312   79.820   22.020   67.377   28.432   98.471   34.808   71.653   17.469   86.615   18.114 -14.96221 25.16505 
1 1 1  -29   -8   12 o  118.683   10.200  169.208   27.484  164.717   37.297  174.543   40.656  114.477   14.539  117.196   15.513 -2.718575 21.26163 
1 1 1  -29   -8   13 o   38.550   14.334   15.781   16.910   16.554   20.940   14.331   28.671   40.832   15.771   43.372   17.867 -2.539852 23.83182 
1 1 1  -29   -8   14 o   84.336   11.692   88.642   21.998   65.362   28.548  122.673   34.515   68.649   17.943   96.196   16.228 -27.54742 24.19310 
1 1 1  -29   -8   15 o   37.408   14.619   13.696   18.158   20.461   24.092   4.7999   27.628   43.296   16.863   38.584   16.770 4.712040 23.78233 
1 1 1  -29   -8   16 o   50.559   18.984   34.645   29.804   0.0000   0.0000   34.645   29.804  ?   ?    50.559   18.984 0.000000 18.98354 
1 1 1  -29   -8   17 o  121.232   16.278  204.298   44.096   0.0000   0.0000  204.298   44.096  ?   ?   121.232   16.278 0.000000 16.27753 
1 1 1  -29   -8   18 o   73.245   14.702   74.432   23.828   47.095   33.910  101.094   33.489   54.370   20.283   81.879   18.302 -27.50875 27.31956 
1 1 1  -29   -8   19 o   49.882   11.794   33.273   13.272   0.0000   0.0000   33.273   13.272  ?   ?    49.882   11.794 0.000000 11.79355 
1 1 1  -29   -8   21 o   36.984   11.764   18.575   11.220   0.0000   0.0000   18.575   11.220  ?   ?    36.984   11.764 0.000000 11.76408 
1 1 1  -29   -8   22 o   61.327   11.880   51.963   16.099   0.0000   0.0000   51.963   16.099  ?   ?    61.327   11.880 0.000000 11.88000 
1 1 1  -29   -8   23 o   15.769   7.6065 -11.0005   8.2329   0.0000   0.0000 -11.0005   8.2329  ?   ?    15.769   7.6065 0.000000 7.606503 
1 1 1  -29   -7    1 o  133.206   7.8376  205.491   23.828  208.143   33.935  202.911   33.465  133.362   11.203  131.667   11.193 1.695435 15.83672 
1 1 1  -29   -7    2 o  220.389   8.5800  562.479   43.266  557.498   61.233  567.444   61.142  218.245   12.289  220.237   12.157 -1.991928 17.28610 
1 1 1  -29   -7    3 o  135.574   8.3315  213.340   25.769  235.243   37.930  194.564   35.118  141.532   11.797  128.556   12.057 12.97644 16.86862 
1 1 1  -29   -7    4 o  128.070   8.8679  190.932   25.875  202.444   42.164  183.978   32.771  130.330   14.349  125.033   11.564 5.297607 18.42924 
1 1 1  -29   -7    5 o  113.151   9.7932  149.892   25.153  191.125   40.501  124.003   32.092  126.535   14.207  101.633   14.158 24.90230 20.05736 
1 1 1  -29   -7    7 o  102.450   17.039  129.586   38.612  129.586   38.612   0.0000   0.0000  102.450   17.039  ?   ?  0.000000 17.03874 
1 1 1  -29   -7    8 o  232.425   13.200  643.952   70.044  643.952   70.044   0.0000   0.0000  232.425   13.200  ?   ?  0.000000 13.20010 
1 1 1  -29   -7    9 o  111.866   8.8469  147.064   22.503  156.870   33.368  138.885   30.476  113.987   13.002  107.334   12.627 6.653931 18.12428 
1 1 1  -29   -7   10 o  106.338   9.2451  133.741   22.313  157.411   32.186  111.839   30.961  114.038   12.517   94.948   14.699 19.08956 19.30653 
1 1 1  -29   -7   11 o   74.922   10.174   67.667   17.024   76.869   25.812   60.584   22.647   77.910   14.996   69.073   14.751 8.836494 21.03530 
1 1 1  -29   -7   12 o   61.062   14.075   47.600   19.299   49.833   24.453   43.912   31.427   61.552   16.843   58.102   19.750 3.450008 25.95712 
1 1 1  -29   -7   13 o   56.916   15.042   42.330   19.920   41.923   26.423   42.866   30.319   56.173   18.073   56.847   19.397 -0.6739464 26.51211 
1 1 1  -29   -7   14 o   26.683   12.038  -5.7822   15.604 -24.7359   19.146   31.709   26.928   24.378   11.718   50.195   18.183 -25.81686 21.63210 
1 1 1  -29   -7   15 o   37.142   13.711   15.252   15.421   34.796   18.759 -25.4896   27.085   51.096   15.021   30.212   14.362 20.88348 20.78163 
1 1 1  -29   -7   16 o   53.583   16.003   39.685   21.157   27.552   29.984   51.715   29.857   47.667   18.739   59.285   19.223 -11.61765 26.84589 
1 1 1  -29   -7   17 o  112.591   16.699  176.940   41.798   0.0000   0.0000  176.940   41.798  ?   ?   112.591   16.699 0.000000 16.69933 
1 1 1  -29   -7   18 o   43.349   17.854   20.971   28.625   0.0000   0.0000   20.971   28.625  ?   ?    43.349   17.854 0.000000 17.85435 
1 1 1  -29   -7   19 o   64.991   14.861   59.538   21.659   87.763   28.612   21.660   33.146   77.640   16.580   44.269   18.787 33.37072 25.05658 
1 1 1  -29   -7   20 o   33.611   11.994   13.922   11.667   0.0000   0.0000   13.922   11.667  ?   ?    33.611   11.994 0.000000 11.99419 
1 1 1  -29   -7   21 o   80.536   9.3151   82.384   16.881   0.0000   0.0000   82.384   16.881  ?   ?    80.536   9.3151 0.000000 9.315111 
1 1 1  -29   -7   22 o   30.250   10.988   11.175   9.8424   0.0000   0.0000   11.175   9.8424  ?   ?    30.250   10.988 0.000000 10.98800 
1 1 1  -29   -7   23 o   54.556   12.075   41.594   14.702   0.0000   0.0000   41.594   14.702  ?   ?    54.556   12.075 0.000000 12.07529 
1 1 1  -29   -6    1 o  315.721   14.004  1169.26  101.106   0.0000   0.0000  1169.26  101.106  ?   ?   315.721   14.004 0.000000 14.00409 
1 1 1  -29   -6    2 o  132.446   7.9340  203.252   23.979  195.092   33.845  211.476   33.979  128.968   11.571  134.425   11.126 -5.457565 16.05177 
1 1 1  -29   -6    3 o   48.902   10.526   28.830   11.450   30.930   15.542   26.337   16.934   50.481   13.261   47.170   14.368 3.311329 19.55237 
1 1 1  -29   -6    4 o   66.821   16.128   54.991   24.421   54.991   24.421   0.0000   0.0000   66.821   16.128  ?   ?  0.000000 16.12786 
1 1 1  -29   -6    5 o  191.475   8.9653  425.985   39.244  441.305   58.366  413.345   53.017  193.376   13.246  187.454   12.407 5.921173 18.14928 
1 1 1  -29   -6    6 o  278.350   9.7716  902.855   62.256  989.883   90.068  823.235   86.149  289.269   13.620  263.307   14.326 25.96191 19.76743 
1 1 1  -29   -6    7 o  111.920   14.412  151.106   36.119  151.106   36.119   0.0000   0.0000  111.920   14.412  ?   ?  0.000000 14.41180 
1 1 1  -29   -6    8 o   93.776   15.205  107.911   31.568  107.911   31.568   0.0000   0.0000   93.776   15.205  ?   ?  0.000000 15.20489 
1 1 1  -29   -6    9 o   87.831   14.614   95.062   28.391   95.062   28.391   0.0000   0.0000   87.831   14.614  ?   ?  0.000000 14.61393 
1 1 1  -29   -6   10 o   71.954   10.746   62.483   17.183   33.379   25.114   88.102   23.561   52.521   17.656   85.043   12.454 -32.52197 21.60672 
1 1 1  -29   -6   11 o  130.032   8.9264  199.762   26.448  240.115   38.130  162.347   36.715  141.041   11.904  114.508   14.297 26.53323 18.60411 
1 1 1  -29   -6   12 o   53.924   12.700   36.642   15.439   16.401   22.946   53.387   20.870   42.132   16.443   64.641   14.448 -22.50892 21.88889 
1 1 1  -29   -6   13 o   40.063   14.853   17.201   18.129   16.062   23.748   18.790   28.067   42.018   16.628   45.105   18.003 -3.087772 24.50721 
1 1 1  -29   -6   14 f   72.080   11.894   65.015   18.969   63.746   25.917   66.479   27.838   68.834   16.615   69.841   17.441 -1.007378 24.08797 
1 1 1  -29   -6   15 o   90.578   11.456  102.129   23.257  115.329   31.327   85.921   34.714   93.788   15.082   77.349   19.566 16.43925 24.70420 
1 1 1  -29   -6   16 o   54.897   15.176   41.022   19.738   42.361   26.410   39.328   29.705   54.756   18.099   53.153   19.119 1.602871 26.32678 
1 1 1  -29   -6   17 o   71.800   19.682   78.530   33.355   0.0000   0.0000   78.530   33.355  ?   ?    71.800   19.682 0.000000 19.68178 
1 1 1  -29   -6   18 o   43.941   18.002   21.780   28.902   0.0000   0.0000   21.780   28.902  ?   ?    43.941   18.002 0.000000 18.00215 
1 1 1  -29   -6   19 o   74.119   18.700   84.394   31.767   84.394   31.767   0.0000   0.0000   74.119   18.700  ?   ?  0.000000 18.69973 
1 1 1  -29   -6   20 o   75.570   9.5805   72.001   16.225   0.0000   0.0000   72.001   16.225  ?   ?    75.570   9.5805 0.000000 9.580477 
1 1 1  -29   -6   21 o   53.116   11.600   38.105   13.728   0.0000   0.0000   38.105   13.728  ?   ?    53.116   11.600 0.000000 11.59952 
1 1 1  -29   -6   22 o   54.386   11.093   39.825   13.361   0.0000   0.0000   39.825   13.361  ?   ?    54.386   11.093 0.000000 11.09257 
1 1 1  -29   -6   23 o   29.821   11.394   10.055   10.847   0.0000   0.0000   10.055   10.847  ?   ?    29.821   11.394 0.000000 11.39362 
1 1 1  -29   -5    1 o  112.232   7.8960  146.040   20.186  141.834   28.463  150.297   28.631  109.901   11.466  113.231   11.176 -3.329803 16.01126 
1 1 1  -29   -5    2 o  144.960   7.9422  243.297   26.292  233.486   37.140  253.154   37.226  141.201   11.575  147.182   11.115 -5.981308 16.04772 
1 1 1  -29   -5    3 o  213.224   8.5298  526.579   41.610  497.503   59.019  555.316   58.673  205.997   12.557  217.961   11.786 -11.96341 17.22216 
1 1 1  -29   -5    4 o   95.586   8.8168  106.656   19.102  128.666   29.545   90.846   25.040  104.159   12.631   87.205   12.915 16.95346 18.06527 
1 1 1  -29   -5    5 o   91.475   9.5217   98.137   19.675  138.128   29.122   64.555   26.687  108.080   11.953   72.331   16.465 35.74944 20.34675 
1 1 1  -29   -5    6 o  276.646   9.6363  891.215   61.020  966.132   87.457  820.152   85.178  285.999   13.376  262.977   14.181 23.02258 19.49462 
1 1 1  -29   -5    7 o  411.636   17.241  2048.05  162.337  2048.05  162.337   0.0000   0.0000  411.636   17.241  ?   ?  0.000000 17.24118 
1 1 1  -29   -5    8 o  201.966   13.139  485.893   60.501  485.893   60.501   0.0000   0.0000  201.966   13.139  ?   ?  0.000000 13.13855 
1 1 1  -29   -5    9 o   84.823   16.282   90.109   30.511   90.109   30.511   0.0000   0.0000   84.823   16.282  ?   ?  0.000000 16.28246 
1 1 1  -29   -5   10 o  102.060   9.1057  123.060   21.081  159.358   31.454   93.461   28.404  115.015   12.111   86.667   14.829 28.34737 19.14636 
1 1 1  -29   -5   11 o  178.426   8.8781  375.075   36.200  414.810   51.740  336.971   50.667  185.443   12.239  166.241   13.409 19.20261 18.15467 
1 1 1  -29   -5   12 o   83.830   10.309   84.811   19.394   89.616   29.339   81.081   25.846   83.530   15.902   80.004   14.632 3.526375 21.60950 
1 1 1  -29   -5   13 o  121.007   9.7310  175.557   26.766  188.057   36.334  160.723   39.581  123.164   13.068  111.827   15.886 11.33675 20.57034 
1 1 1  -29   -5   14 o   60.221   13.931   46.989   18.849   41.759   24.318   54.859   29.832   55.817   17.258   62.864   19.054 -7.047272 25.70794 
1 1 1  -29   -5   15 o   36.463   14.458   11.766   17.986 -16.0124   23.518   50.905   27.915   29.973   13.974   60.282   18.464 -30.30903 23.15596 
1 1 1  -29   -5   16 o   50.136   14.472   33.605   17.555   33.613   22.117   33.591   28.858   49.889   16.565   50.466   18.733 -0.5767097 25.00712 
1 1 1  -29   -5   17 o   49.797   16.010   34.235   20.737   25.222   29.477   43.067   29.180   46.206   18.447   54.395   19.008 -8.189861 26.48769 
1 1 1  -29   -5   19 o   80.276   19.833  100.676   36.282   0.0000   0.0000  100.676   36.282  ?   ?    80.276   19.833 0.000000 19.83270 
1 1 1  -29   -5   20 o   30.093   14.188 -15.7806   25.416   0.0000   0.0000 -15.7806   25.416  ?   ?    30.093   14.188 0.000000 14.18752 
1 1 1  -29   -5   21 o   49.914   11.658   33.681   13.097   0.0000   0.0000   33.681   13.097  ?   ?    49.914   11.658 0.000000 11.65820 
1 1 1  -29   -5   22 o   30.984   11.478   11.394   10.824   0.0000   0.0000   11.394   10.824  ?   ?    30.984   11.478 0.000000 11.47824 
1 1 1  -29   -5   23 o   64.401   10.142   54.107   14.478   0.0000   0.0000   54.107   14.478  ?   ?    64.401   10.142 0.000000 10.14186 
1 1 1  -29   -4    1 o  145.221   7.8926  243.998   26.177  240.059   37.000  247.944   37.039  143.330   11.353  145.722   11.173 -2.391891 15.92878 
1 1 1  -29   -4    2 o  242.904   8.8305  683.047   49.090  678.173   69.807  687.816   69.049  240.774   12.692  242.573   12.459 -1.798828 17.78480 
1 1 1  -29   -4    3 o   65.521   9.0257   50.595   13.197   38.283   18.736   62.717   18.592   56.048   14.480   72.534   11.569 -16.48687 18.53426 
1 1 1  -29   -4    4 o   58.220   10.048   40.430   12.926   45.966   17.406   33.622   19.302   61.608   12.745   52.750   15.159 8.857971 19.80485 
1 1 1  -29   -4    5 o  160.672   8.5575  299.726   31.406  370.359   47.149  243.391   42.108  177.733   11.636  143.523   12.937 34.21030 17.39987 
1 1 1  -29   -4    6 o  185.150   8.7632  398.522   37.089  460.501   54.587  345.372   50.550  197.837   12.094  170.878   13.002 26.95900 17.75702 
1 1 1  -29   -4    7 o  161.917   8.7404  305.400   32.323  327.220   47.731  286.918   43.929  166.204   12.622  155.660   12.413 10.54445 17.70288 
1 1 1  -29   -4    8 o  165.228   13.037  325.520   48.982  325.520   48.982   0.0000   0.0000  165.228   13.037  ?   ?  0.000000 13.03728 
1 1 1  -29   -4    9 o  161.185   13.118  311.693   48.055  311.693   48.055   0.0000   0.0000  161.185   13.118  ?   ?  0.000000 13.11850 
1 1 1  -29   -4   10 f  194.237   12.916  454.218   57.186  454.218   57.186   0.0000   0.0000  194.237   12.916  ?   ?  0.000000 12.91608 
1 1 1  -29   -4   11 o   81.890   10.356   80.606   19.008   76.641   28.921   83.622   25.220   77.111   16.834   81.989   13.915 -4.878311 21.84047 
1 1 1  -29   -4   12 o  181.028   8.8502  387.234   36.617  417.196   52.770  359.411   50.851  185.207   12.502  171.421   13.038 13.78603 18.06352 
1 1 1  -29   -4   13 o  125.886   8.9798  188.584   25.744  179.419   36.980  197.203   35.862  119.928   13.696  126.608   12.519 -6.679825 18.55581 
1 1 1  -29   -4   14 o   65.875   13.235   55.367   19.293   45.119   25.357   69.453   29.729   57.857   17.573   71.200   18.159 -13.34372 25.27024 
1 1 1  -29   -4   15 o   83.853   11.956   88.068   22.332   93.491   30.560   81.853   32.715   83.396   16.569   76.257   18.828 7.138824 25.08034 
1 1 1  -29   -4   16 o   68.199   13.029   60.234   19.628   42.940   25.722   84.344   30.370   55.396   17.832   77.756   17.466 -22.36042 24.96078 
1 1 1  -29   -4   17 o   53.441   17.872   40.635   25.735   40.635   25.735   0.0000   0.0000   53.441   17.872  ?   ?  0.000000 17.87219 
1 1 1  -29   -4   18 o   67.248   19.621   69.680   32.113   0.0000   0.0000   69.680   32.113  ?   ?    67.248   19.621 0.000000 19.62118 
1 1 1  -29   -4   19 o   68.572   21.194   77.322   36.678   0.0000   0.0000   77.322   36.678  ?   ?    68.572   21.194 0.000000 21.19353 
1 1 1  -29   -4   20 o   72.634   19.879   85.434   34.059   0.0000   0.0000   85.434   34.059  ?   ?    72.634   19.879 0.000000 19.87942 
1 1 1  -29   -4   21 o   33.657   15.339  -1.9196   26.124   0.0000   0.0000  -1.9196   26.124  ?   ?    33.657   15.339 0.000000 15.33890 
1 1 1  -29   -4   22 o   44.384   11.181   26.580   11.369   0.0000   0.0000   26.580   11.369  ?   ?    44.384   11.181 0.000000 11.18108 
1 1 1  -29   -3    1 o  180.886   8.0598  378.268   33.338  399.864   47.717  357.675   46.597  185.240   11.290  175.057   11.678 10.18326 16.24332 
1 1 1  -29   -3    2 o  130.886   7.8855  198.400   23.551  164.635   33.366  231.923   33.246  118.216   12.501  141.053   10.354 -22.83784 16.23194 
1 1 1  -29   -3    3 o  102.275   8.2295  121.613   19.132   85.040   26.566  161.022   27.577   84.045   14.300  117.348   10.357 -33.30292 17.65667 
1 1 1  -29   -3    4 o  113.905   8.1234  150.680   21.073  150.311   29.409  151.068   30.210  113.031   11.510  113.242   11.810 -0.2110748 16.49140 
1 1 1  -29   -3    5 o   36.726   12.976   13.942   13.625   23.433   24.289   9.5845   16.459   47.839   17.277   35.747   13.934 12.09214 22.19587 
1 1 1  -29   -3    6 o  322.719   10.249  1214.38   75.730  1430.19  108.904  1012.32  105.381  347.971   13.679  291.181   15.847 56.78995 20.93391 
1 1 1  -29   -3    7 o   58.303   12.227   41.396   15.820   40.960   27.041   41.623   19.506   58.083   18.236   58.071   14.654 0.1156235E-01 23.39471 
1 1 1  -29   -3    9 o  260.762   13.987  817.580   83.304  817.580   83.304   0.0000   0.0000  260.762   13.987  ?   ?  0.000000 13.98658 
1 1 1  -29   -3   10 f  149.671   13.303  271.147   45.169  271.147   45.169   0.0000   0.0000  149.671   13.303  ?   ?  0.000000 13.30301 
1 1 1  -29   -3   11 o   86.759   14.665   94.095   28.129   94.095   28.129   0.0000   0.0000   86.759   14.665  ?   ?  0.000000 14.66514 
1 1 1  -29   -3   12 o  174.239   8.8580  358.732   35.266  413.741   50.557  306.601   49.217  184.895   11.992  157.754   13.746 27.14130 18.24222 
1 1 1  -29   -3   13 o  163.301   8.8942  316.464   33.170  325.838   47.531  307.564   46.313  162.758   12.843  158.064   12.893 4.693848 18.19814 
1 1 1  -29   -3   14 o  114.569   9.9730  158.415   25.933  155.072   35.319  162.325   38.198  110.553   14.269  112.428   15.211 -1.875168 20.85552 
1 1 1  -29   -3   15 o  100.326   10.842  123.692   24.540  125.097   34.019  122.167   35.434   97.476   15.761   95.497   16.799 1.979050 23.03531 
1 1 1  -29   -3   16 o   86.415   11.653   93.768   22.497   89.880   30.965   98.114   32.741   80.601   17.278   84.088   17.553 -3.486137 24.62955 
1 1 1  -29   -3   17 o   67.934   12.992   60.253   19.496   64.838   25.639   53.969   30.018   68.044   16.589   60.339   19.248 7.704826 25.41022 
1 1 1  -29   -3   18 o  194.978   9.9453  468.095   44.306  483.461   62.433  452.505   62.887  191.224   14.347  183.755   15.061 7.468689 20.80019 
1 1 1  -29   -3   19 o   57.700   19.240   51.216   29.830   0.0000   0.0000   51.216   29.830  ?   ?    57.700   19.240 0.000000 19.24029 
1 1 1  -29   -3   21 o   39.357   14.565   20.275   17.421   25.051   25.873   16.314   23.564   43.329   17.288   38.999   16.144 4.329411 23.65400 
1 1 1  -29   -3   22 o   66.815   18.481   72.453   29.260   0.0000   0.0000   72.453   29.260  ?   ?    66.815   18.481 0.000000 18.48071 
1 1 1  -29   -2    1 o  190.531   8.2986  419.783   36.160  366.669   50.950  473.688   51.327  176.999   12.640  201.726   11.142 -24.72722 16.84988 
1 1 1  -29   -2    2 o  174.247   8.1385  351.271   32.420  326.853   45.444  376.577   46.263  167.170   11.937  179.675   11.289 -12.50558 16.42940 
1 1 1  -29   -2    3 o  133.145   11.341  207.632   34.286   0.0000   0.0000  207.632   34.286  ?   ?   133.145   11.341 0.000000 11.34085 
1 1 1  -29   -2    4 o  200.595   8.5010  466.153   39.003  459.822   55.524  472.321   54.801  198.090   12.287  200.891   11.954 -2.800613 17.14268 
1 1 1  -29   -2    5 o  125.702   8.7900  183.925   25.170  222.619   38.542  155.151   33.236  137.388   12.370  114.354   12.903 23.03415 17.87474 
1 1 1  -29   -2    6 o   44.750   12.848   24.109   13.872   15.571   24.593   28.092   16.799   43.901   17.055   48.300   14.218 -4.399532 22.20413 
1 1 1  -29   -2    7 o   35.018   12.682   12.185   13.097   17.243   23.892   10.012   15.660   44.198   16.904   35.302   13.638 8.896893 21.71918 
1 1 1  -29   -2    8 o   66.377   11.563   53.259   16.955   43.384   30.002   57.894   20.552   59.583   19.266   68.704   13.531 -9.120720 23.54268 
1 1 1  -29   -2    9 o  179.130   13.473  385.633   54.923  385.633   54.923   0.0000   0.0000  179.130   13.473  ?   ?  0.000000 13.47344 
1 1 1  -29   -2   10 o  142.751   13.368  246.914   43.237  246.914   43.237   0.0000   0.0000  142.751   13.368  ?   ?  0.000000 13.36768 
1 1 1  -29   -2   11 o   95.277   14.096  112.432   29.861  112.432   29.861   0.0000   0.0000   95.277   14.096  ?   ?  0.000000 14.09624 
1 1 1  -29   -2   12 o   39.524   12.446   18.886   12.586   21.108   19.320   17.248   16.588   43.236   15.434   39.723   14.287 3.512562 21.03173 
1 1 1  -29   -2   13 o  190.313   9.0081  429.795   39.189  468.186   56.368  393.877   54.522  195.475   12.647  178.513   13.421 16.96233 18.44103 
1 1 1  -29   -2   14 o   28.511   11.099   6.7181   10.432   0.7978   17.575   9.9383   12.962   31.177   13.463   32.620   12.457 -1.443304 18.34228 
1 1 1  -29   -2   15 o  113.132   10.052  155.501   25.799  143.929   35.328  168.721   37.763  105.268   15.069  114.344   14.749 -9.076134 21.08598 
1 1 1  -29   -2   16 o   40.141   14.421   19.125   16.896   50.755   23.008 -17.8983   24.892   60.839   16.207   30.342   14.222 30.49659 21.56162 
1 1 1  -29   -2   17 o  176.330   9.6892  379.315   39.016  368.284   54.885  390.582   55.473  167.779   14.409  173.272   14.087 -5.492355 20.15103 
1 1 1  -29   -2   18 o   59.551   19.062   52.929   29.422   0.0000   0.0000   52.929   29.422  ?   ?    59.551   19.062 0.000000 19.06244 
1 1 1  -29   -2   19 o   62.382   15.340   54.415   21.781   59.026   31.563   50.222   30.096   61.514   19.749   57.278   19.329 4.235561 27.63366 
1 1 1  -29   -2   20 o   67.349   19.378   72.294   31.523   0.0000   0.0000   72.294   31.523  ?   ?    67.349   19.378 0.000000 19.37816 
1 1 1  -29   -2   21 o   31.910   14.198   0.9580   20.898   0.0000   0.0000   0.9580   20.898  ?   ?    31.910   14.198 0.000000 14.19758 
1 1 1  -29   -2   22 o   35.747   15.260   9.9137   22.098   0.0000   0.0000   9.9137   22.098  ?   ?    35.747   15.260 0.000000 15.26045 
1 1 1  -29   -1    1 o   23.603   9.8573   1.2387   8.8961   4.6982   10.931  -5.5463   15.309   28.170   11.238   27.331   12.156 0.8399010 16.55498 
1 1 1  -29   -1    2 o  137.997   11.609  222.938   36.386   0.0000   0.0000  222.938   36.386  ?   ?   137.997   11.609 0.000000 11.60924 
1 1 1  -29   -1    3 o  204.680   8.6007  485.067   40.266  442.915   57.768  524.899   56.156  194.290   13.046  212.077   11.595 -17.78691 17.45341 
1 1 1  -29   -1    4 o   90.347   8.9635   95.396   18.320  130.596   28.124   69.447   24.146  105.190   11.870   75.684   14.444 29.50657 18.69532 
1 1 1  -29   -1    5 o   67.326   10.074   53.799   15.070   29.296   20.773   81.028   21.898   50.049   16.017   82.464   11.929 -32.41539 19.97121 
1 1 1  -29   -1    6 o  122.445   8.8785  174.848   24.753  174.895   37.515  174.812   32.940  121.035   13.765  121.591   11.973 -0.5556107 18.24311 
1 1 1  -29   -1    7 o  184.568   8.8414  396.815   37.300  457.435   55.819  347.908   50.138  196.692   12.443  171.252   12.865 25.43942 17.89820 
1 1 1  -29   -1    8 o  154.529   8.6809  278.826   30.628  295.599   45.733  265.184   41.244  157.475   12.778  149.382   12.149 8.092758 17.63146 
1 1 1  -29   -1    9 f  117.810   14.017  168.648   37.115  168.648   37.115   0.0000   0.0000  117.810   14.017  ?   ?  0.000000 14.01712 
1 1 1  -29   -1   10 o   33.052   14.494  -2.8482   21.040  -2.8482   21.040   0.0000   0.0000   33.052   14.494  ?   ?  0.000000 14.49428 
1 1 1  -29   -1   11 o  101.390   14.849  128.087   33.491  128.087   33.491   0.0000   0.0000  101.390   14.849  ?   ?  0.000000 14.84915 
1 1 1  -29   -1   12 o  134.470   13.542  222.658   41.179  222.658   41.179   0.0000   0.0000  134.470   13.542  ?   ?  0.000000 13.54243 
1 1 1  -29   -1   13 o  105.014   9.0180  131.442   21.500  124.203   31.849  137.504   29.142   99.214   14.425  105.775   12.244 -6.560883 18.92093 
1 1 1  -29   -1   14 o  144.580   8.8688  249.072   29.254  258.160   42.620  240.976   40.226  144.102   13.043  139.455   12.723 4.646820 18.22008 
1 1 1  -29   -1   15 o   66.798   16.522   60.392   25.158   60.392   25.158   0.0000   0.0000   66.798   16.522  ?   ?  0.000000 16.52202 
1 1 1  -29   -1   16 o   58.033   12.971   43.771   16.821   53.669   23.783   33.864   23.794   62.502   16.398   50.357   17.184 12.14508 23.75228 
1 1 1  -29   -1   17 o   51.653   18.206   36.719   26.808   0.0000   0.0000   36.719   26.808  ?   ?    51.653   18.206 0.000000 18.20605 
1 1 1  -29   -1   18 o   83.413   11.599   88.270   21.580   86.441   29.042   90.524   32.245   78.754   16.610   79.274   18.137 -0.5200577 24.59374 
1 1 1  -29   -1   19 o   64.508   14.264   56.613   20.533   60.443   28.667   52.578   29.423   63.339   18.555   58.763   19.085 4.576195 26.61816 
1 1 1  -29   -1   20 o   25.744   12.144 -14.7464   18.667   0.0000   0.0000 -14.7464   18.667  ?   ?    25.744   12.144 0.000000 12.14365 
1 1 1  -29   -1   21 o   20.809   10.216 -28.6098   16.772   0.0000   0.0000 -28.6098   16.772  ?   ?    20.809   10.216 0.000000 10.21623 
1 1 1  -29   -1   22 o   18.284   9.1248 -36.5287   15.558   0.0000   0.0000 -36.5287   15.558  ?   ?    18.284   9.1248 0.000000 9.124790 
1 1 1  -29    0    1 o   49.526   12.993   29.630   14.934   0.0000   0.0000   29.630   14.934  ?   ?    49.526   12.993 0.000000 12.99345 
1 1 1  -29    0    2 o  173.895   8.3866  350.004   33.334  295.934   47.884  400.848   46.433  158.670   13.286  185.508   10.967 -26.83807 17.22800 
1 1 1  -29    0    3 o  106.174   8.7740  131.208   21.165  170.548   30.972   96.737   28.991  120.594   11.336   89.719   14.597 30.87516 18.48169 
1 1 1  -29    0    4 o   91.749   9.1508   98.448   18.990   70.355   27.815  122.976   25.990   75.675   16.500  102.167   11.285 -26.49143 19.98988 
1 1 1  -29    0    5 o   30.018   11.861   5.9910   12.065  -6.3797   18.299   15.505   16.048   29.819   13.275   39.158   14.056 -9.338293 19.33401 
1 1 1  -29    0    6 o  129.860   8.7936  196.542   26.024  208.624   39.134  186.964   34.845  132.532   13.050  125.665   12.251 6.866592 17.89911 
1 1 1  -29    0    7 o  145.535   8.6993  246.989   28.891  246.710   43.134  247.215   38.908  143.868   13.226  144.562   11.844 -0.6935120 17.75453 
1 1 1  -29    0    8 o  128.623   8.8450  193.652   25.922  200.560   38.773  188.069   34.857  129.273   13.272  125.557   12.266 3.716591 18.07210 
1 1 1  -29    0    9 o   37.309   12.811   15.418   13.229   2.1023   25.621   20.259   15.447   38.337   16.401   41.805   13.843 -3.467731 21.46156 
1 1 1  -29    0   10 o  134.319   13.399  218.922   40.709  218.922   40.709   0.0000   0.0000  134.319   13.399  ?   ?  0.000000 13.39916 
1 1 1  -29    0   11 f   96.973   14.986  117.577   32.243  117.577   32.243   0.0000   0.0000   96.973   14.986  ?   ?  0.000000 14.98636 
1 1 1  -29    0   12 o  134.721   13.755  224.031   41.886  224.031   41.886   0.0000   0.0000  134.721   13.755  ?   ?  0.000000 13.75523 
1 1 1  -29    0   13 o  172.417   8.9397  352.644   35.214  399.000   51.794  312.797   48.020  180.496   12.596  159.158   13.282 21.33751 18.30532 
1 1 1  -29    0   14 o  165.338   13.257  340.331   49.828  340.331   49.828   0.0000   0.0000  165.338   13.257  ?   ?  0.000000 13.25713 
1 1 1  -29    0   15 o   35.938   12.149   15.310   11.889   14.974   19.096   15.523   15.193   38.868   15.048   37.409   13.643 1.458935 20.31148 
1 1 1  -29    0   16 o   32.971   13.539   7.2072   16.395   0.0000   0.0000   7.2072   16.395  ?   ?    32.971   13.539 0.000000 13.53886 
1 1 1  -29    0   17 o   21.268   9.8819  -8.7168   11.602  -7.9539   20.179  -9.0935   14.181   29.501   13.459   23.879   11.036 5.621851 17.40475 
1 1 1  -29    0   18 o   50.377   13.307   33.726   15.594  -4.4998   25.000   58.070   19.951   33.731   15.226   66.264   13.590 -32.53234 20.40908 
1 1 1  -29    0   19 o   45.257   14.187   27.659   16.372   43.458   27.059   18.535   20.563   54.234   18.327   40.229   15.604 14.00509 24.07020 
1 1 1  -29    0   20 f   43.043   14.066   25.118   15.970   38.077   26.077   17.341   20.201   50.692   17.948   39.069   15.375 11.62258 23.63289 
1 1 1  -29    0   21 o   49.163   17.760   35.985   25.668   0.0000   0.0000   35.985   25.668  ?   ?    49.163   17.760 0.000000 17.76040 
1 1 1  -29    1    1 o  160.758   11.204  301.360   41.030   0.0000   0.0000  301.360   41.030  ?   ?   160.758   11.204 0.000000 11.20360 
1 1 1  -29    1    2 o  180.407   8.2289  376.496   33.943  398.054   49.207  356.927   46.882  184.669   11.683  174.808   11.767 9.861328 16.58228 
1 1 1  -29    1    3 o  198.680   8.5098  457.074   38.669  473.916   56.017  441.742   53.447  201.255   12.199  194.326   12.057 6.929901 17.15158 
1 1 1  -29    1    4 o   41.956   12.925   20.637   13.655  -3.7581   22.243   35.390   17.298   34.235   14.961   53.892   13.908 -19.65716 20.42681 
1 1 1  -29    1    5 o  149.873   8.4009  260.867   28.748  299.823   41.724  225.661   39.665  159.840   11.463  138.188   12.662 21.65266 17.07971 
1 1 1  -29    1    6 o  233.422   9.0875  633.915   48.535  739.621   70.386  538.090   67.016  250.654   12.287  212.957   13.802 37.69743 18.47847 
1 1 1  -29    1    7 o  231.050   9.1113  622.408   48.165  658.748   69.864  589.491   66.492  235.687   12.981  222.865   13.072 12.82156 18.42210 
1 1 1  -29    1    8 o  102.996   9.7212  125.141   22.682  185.771   36.057   85.439   29.178  124.498   12.816   82.856   15.940 41.64259 20.45344 
1 1 1  -29    1    9 o  167.012   8.7633  326.711   33.434  346.109   49.258  310.139   45.529  169.929   12.737  160.978   12.434 8.950821 17.79986 
1 1 1  -29    1   10 o  161.479   13.566  316.334   49.757  316.334   49.757   0.0000   0.0000  161.479   13.566  ?   ?  0.000000 13.56648 
1 1 1  -29    1   11 o   49.239   17.027   28.810   23.383   28.810   23.383   0.0000   0.0000   49.239   17.027  ?   ?  0.000000 17.02659 
1 1 1  -29    1   12 o   66.273   17.242   57.767   26.441   57.767   26.441   0.0000   0.0000   66.273   17.242  ?   ?  0.000000 17.24162 
1 1 1  -29    1   13 o   32.170   13.957   0.0001   19.064   0.0001   19.064   0.0000   0.0000   32.170   13.957  ?   ?  0.000000 13.95686 
1 1 1  -29    1   14 o   51.290   11.865   33.263   13.673   25.208   21.359   38.856   17.798   45.758   16.239   54.742   14.098 -8.984306 21.50478 
1 1 1  -29    1   15 o   83.676   13.420   89.305   24.873   0.0000   0.0000   89.305   24.873  ?   ?    83.676   13.420 0.000000 13.42004 
1 1 1  -29    1   16 o   79.635   10.275   78.113   18.321   66.550   29.070   85.734   23.598   68.650   18.185   81.875   13.007 -13.22519 22.35783 
1 1 1  -29    1   17 o   56.473   12.576   41.386   15.864   33.866   23.676   47.512   21.370   50.159   17.141   59.032   15.570 -8.872681 23.15682 
1 1 1  -29    1   18 o  122.789   9.8530  185.048   27.502  227.370   40.362  148.367   37.576  132.537   13.471  104.276   16.248 28.26087 21.10650 
1 1 1  -29    1   19 o   70.929   11.917   65.084   18.691   60.732   28.578   68.338   24.709   63.518   18.503   69.831   15.805 -6.313305 24.33426 
1 1 1  -29    1   20 o   27.057   12.111  -2.7183   15.450   0.0000   0.0000  -2.7183   15.450  ?   ?    27.057   12.111 0.000000 12.11136 
1 1 1  -29    1   21 o   79.763   12.174   83.517   21.557  101.151   34.447   72.166   27.637   81.075   18.886   69.481   17.393 11.59417 25.67517 
1 1 1  -29    2    1 o  112.335   8.1087  146.339   20.741  155.482   30.899  138.842   27.982  115.070   11.884  108.783   11.389 6.287048 16.46070 
1 1 1  -29    2    2 o   56.967   9.9835   38.661   12.563   37.688   20.290   39.266   15.998   55.766   15.376   56.967   12.586 -1.201221 19.87039 
1 1 1  -29    2    3 o  128.801   8.1522  192.413   23.947  188.109   34.771  196.297   33.029  126.444   12.145  129.424   11.244 -2.979553 16.55046 
1 1 1  -29    2    4 o  257.763   9.2038  771.022   54.299  841.137   78.024  705.173   75.613  267.755   12.748  244.752   13.529 23.00349 18.58873 
1 1 1  -29    2    5 o   96.369   8.8088  108.544   19.246  135.862   29.033   87.129   25.705  107.094   12.034   85.039   13.647 22.05562 18.19481 
1 1 1  -29    2    6 o  222.750   8.8980  577.274   45.346  597.818   65.230  558.061   63.081  224.978   12.699  217.338   12.716 7.640839 17.97148 
1 1 1  -29    2    7 o  175.127   8.6913  357.587   34.784  385.571   51.078  333.386   47.500  180.303   12.434  167.594   12.452 12.70917 17.59704 
1 1 1  -29    2    8 o  108.423   9.0549  138.139   22.301  106.137   33.821  162.757   29.663   92.225   16.608  117.026   11.193 -24.80135 20.02754 
1 1 1  -29    2    9 o  127.271   8.9933  190.361   26.070  200.024   40.167  183.329   34.268  128.364   13.870  123.594   12.256 4.769844 18.50902 
1 1 1  -29    2   10 o   90.728   9.5436   97.817   19.553   95.990   30.218   99.133   25.645   87.389   15.659   90.128   12.769 -2.739449 20.20513 
1 1 1  -29    2   11 f  138.486   13.964  235.685   43.726  235.685   43.726   0.0000   0.0000  138.486   13.964  ?   ?  0.000000 13.96365 
1 1 1  -29    2   12 o   72.078   16.960   68.031   27.553   68.031   27.553   0.0000   0.0000   72.078   16.960  ?   ?  0.000000 16.96005 
1 1 1  -29    2   13 o   41.790   16.673   14.977   24.063   14.977   24.063   0.0000   0.0000   41.790   16.673  ?   ?  0.000000 16.67281 
1 1 1  -29    2   14 o   42.945   15.589   21.212   19.806   21.212   19.806   0.0000   0.0000   42.945   15.589  ?   ?  0.000000 15.58898 
1 1 1  -29    2   15 o  166.424   12.734  345.834   48.213   0.0000   0.0000  345.834   48.213  ?   ?   166.424   12.734 0.000000 12.73394 
1 1 1  -29    2   16 o  159.869   9.0479  307.464   33.025  320.278   48.387  296.290   45.185  158.809   13.416  153.180   12.990 5.629288 18.67434 
1 1 1  -29    2   17 o   43.810   13.696   24.835   15.269   44.049   24.755   13.037   19.398   56.193   17.419   37.628   14.984 18.56458 22.97677 
1 1 1  -29    2   18 o   35.043   12.786   13.921   13.349   11.123   20.514   15.976   17.579   36.975   15.160   38.137   14.521 -1.161846 20.99196 
1 1 1  -29    2   19 o   26.486   11.880  -3.4733   14.947   0.0000   0.0000  -3.4733   14.947  ?   ?    26.486   11.880 0.000000 11.87964 
1 1 1  -29    2   20 o   35.735   13.137   15.113   14.131 -24.2960   28.618   27.821   16.251   30.567   14.595   45.120   14.133 -14.55240 20.31645 
1 1 1  -29    2   21 o   38.544   13.921   18.629   15.769   40.070   27.703   8.3532   19.178   51.721   18.480   34.331   14.415 17.39019 23.43674 
1 1 1  -29    3    1 o   89.814   8.4119   93.921   17.118  102.157   25.886   87.520   22.820   92.888   12.471   85.989   11.895 6.898544 17.23414 
1 1 1  -29    3    2 o  125.916   8.3074  183.909   23.846  193.299   35.370  176.085   32.287  128.256   12.175  122.495   11.637 5.760979 16.84239 
1 1 1  -29    3    3 o   90.439   8.6126   95.435   17.641   70.876   26.012  116.351   24.005   76.253   15.411   99.508   10.690 -23.25436 18.75597 
1 1 1  -29    3    4 o  117.718   8.2646  161.086   22.161  150.660   33.336  169.343   29.665  112.612   13.161  120.109   10.892 -7.497040 17.08376 
1 1 1  -29    3    5 o  115.472   8.4714  155.337   22.269  199.024   33.224  119.699   30.007  130.041   11.255   99.985   13.431 30.05565 17.52346 
1 1 1  -29    3    6 o   85.867   8.8008   86.530   17.079   90.410   26.834   83.889   22.143   86.324   14.042   83.744   11.866 2.579475 18.38455 
1 1 1  -29    3    7 o   45.509   16.729   21.016   22.915   21.016   22.915   0.0000   0.0000   45.509   16.729  ?   ?  0.000000 16.72888 
1 1 1  -29    3    8 o  182.533   8.7283  389.504   36.417  425.728   53.819  358.910   49.460  188.954   12.495  173.415   12.526 15.53929 17.69225 
1 1 1  -29    3    9 o   98.023   9.2988  113.566   20.646  126.354   31.688  104.132   27.215  101.627   13.971   92.420   13.222 9.206688 19.23508 
1 1 1  -29    3   10 o   31.134   12.233   7.3128   12.772   35.160   21.718  -7.4104   15.792   52.987   16.296   26.678   12.066 26.30946 20.27709 
1 1 1  -29    3   11 o   27.962   13.083 -18.0370   20.917 -18.0370   20.917   0.0000   0.0000   27.962   13.083  ?   ?  0.000000 13.08347 
1 1 1  -29    3   12 o   82.789   16.279   88.504   29.794   88.504   29.794   0.0000   0.0000   82.789   16.279  ?   ?  0.000000 16.27877 
1 1 1  -29    3   13 o   90.938   16.500  107.832   33.131  107.832   33.131   0.0000   0.0000   90.938   16.500  ?   ?  0.000000 16.49973 
1 1 1  -29    3   15 o  112.655   9.1010  152.597   23.304  140.376   34.341  163.029   31.727  104.206   14.790  114.337   12.298 -10.13051 19.23507 
1 1 1  -29    3   16 o   80.060   10.414   78.963   18.661   72.729   28.706   83.526   24.557   72.490   17.479   80.374   13.827 -7.884056 22.28664 
1 1 1  -29    3   17 o   40.699   14.880   19.487   18.091   0.0000   0.0000   19.487   18.091  ?   ?    40.699   14.880 0.000000 14.87970 
1 1 1  -29    3   18 o   55.793   13.218   41.262   16.645   54.302   26.396   32.654   21.446   61.288   17.762   48.914   16.314 12.37371 24.11718 
1 1 1  -29    3   19 o   30.580   12.234   7.8378   12.991   12.430   24.544   6.0503   15.312   39.035   16.343   31.151   12.965 7.884331 20.86073 
1 1 1  -29    3   20 o   58.599   13.757   46.711   18.162   99.317   30.218   16.958   22.725   83.853   16.307   40.021   16.122 43.83131 22.93098 
1 1 1  -29    4    1 o  141.743   8.1109  232.625   26.245  254.863   38.189  212.721   36.129  147.694   11.367  134.749   11.815 12.94514 16.39520 
1 1 1  -29    4    2 o   71.901   9.7613   60.967   15.674   82.273   24.436   46.072   20.431   82.900   13.308   61.439   14.703 21.46092 19.83137 
1 1 1  -29    4    3 o  184.353   8.3805  393.833   35.325  449.376   50.942  342.388   49.027  196.074   11.382  170.669   12.620 25.40527 16.99484 
1 1 1  -29    4    4 o  199.005   8.5275  459.492   38.813  506.491   55.834  415.543   53.992  207.839   11.767  187.876   12.609 19.96324 17.24641 
1 1 1  -29    4    5 o   26.286   11.077   1.1048   11.392   39.661   20.553 -15.9911   13.686   56.775   15.403   21.737   10.297 35.03811 18.52785 
1 1 1  -29    4    6 o  116.064   8.4400  157.253   22.303  181.603   33.193  137.213   30.113  123.737   11.846  107.201   12.487 16.53593 17.21205 
1 1 1  -29    4    7 o   67.979   10.486   55.377   15.816   68.093   25.993   47.902   19.931   73.861   15.827   62.144   14.289 11.71663 21.32312 
1 1 1  -29    4    8 o  142.495   8.5237  237.570   27.717  261.181   42.037  219.412   36.865  147.740   12.530  135.579   11.984 12.16093 17.33837 
1 1 1  -29    4    9 o  145.075   8.8057  247.156   29.148  286.742   44.718  217.914   38.434  154.343   12.752  134.500   12.612 19.84343 17.93572 
1 1 1  -29    4   10 o   87.125   9.8374   90.583   19.305  126.944   32.061   69.902   24.179  101.397   14.180   74.607   14.660 26.78960 20.39618 
1 1 1  -29    4   11 o   56.907   17.411   41.678   24.831   41.678   24.831   0.0000   0.0000   56.907   17.411  ?   ?  0.000000 17.41085 
1 1 1  -29    4   12 o   74.387   16.714   72.377   27.805   72.377   27.805   0.0000   0.0000   74.387   16.714  ?   ?  0.000000 16.71394 
1 1 1  -29    4   14 o   44.123   16.973   20.618   24.181   20.618   24.181   0.0000   0.0000   44.123   16.973  ?   ?  0.000000 16.97260 
1 1 1  -29    4   15 o   35.299   14.165   9.9700   17.470   0.0000   0.0000   9.9700   17.470  ?   ?    35.299   14.165 0.000000 14.16455 
1 1 1  -29    4   16 o   20.565   9.5532  -8.4215   10.834  -4.4101   15.156 -12.6130   15.492   26.717   11.974   24.132   11.281 2.585199 16.45145 
1 1 1  -29    4   17 o   75.155   11.398   71.010   19.022   66.774   28.049   74.618   25.883   68.815   17.685   74.330   15.684 -5.515244 23.63778 
1 1 1  -29    4   18 o   80.774   11.123   82.235   20.050  108.771   32.543   66.001   25.455   88.567   16.639   68.690   16.393 19.87717 23.35823 
1 1 1  -29    4   19 o   70.191   11.582   63.267   17.988   94.856   28.445   42.219   23.219   83.039   15.513   54.213   16.880 28.82577 22.92599 
1 1 1  -29    4   20 f   24.286   10.992  -4.7110   13.135   18.919   23.097 -16.0059   15.968   41.211   16.370   23.239   11.041 17.97179 19.74531 
1 1 1  -29    5    1 o  137.231   11.919  220.814   37.125  220.814   37.125   0.0000   0.0000  137.231   11.919  ?   ?  0.000000 11.91895 
1 1 1  -29    5    2 o  100.190   8.3914  116.826   19.097  134.020   28.191  102.245   25.960  106.642   11.725   92.786   12.524 13.85592 17.15583 
1 1 1  -29    5    3 o  134.880   11.145  213.379   34.155   0.0000   0.0000  213.379   34.155  ?   ?   134.880   11.145 0.000000 11.14545 
1 1 1  -29    5    4 o  133.757   8.1829  207.906   24.971  216.133   36.207  200.443   34.486  135.418   11.780  130.412   11.658 5.006119 16.57349 
1 1 1  -29    5    5 o   16.127   7.6660  -9.6559   7.7167   9.1594   14.368 -17.2837   9.1481   33.855   13.067   15.689   7.6694 18.16648 15.15158 
1 1 1  -29    5    6 o   37.542   11.968   16.366   11.607   26.778   18.909   10.072   14.702   47.593   15.286   34.601   13.254 12.99209 20.23195 
1 1 1  -29    5    7 o   22.398   9.7956  -1.8381   9.5519 -10.2638   22.574  -0.0005   10.542   31.952   14.442   24.622   10.527 7.330175 17.87083 
1 1 1  -29    5    8 o   50.333   11.158   31.042   12.536  -8.4487   24.814   44.576   14.527   34.171   15.318   60.638   10.848 -26.46762 18.77047 
1 1 1  -29    5    9 o   46.816   12.277   27.123   13.336   33.339   25.457   24.772   15.656   52.606   17.776   45.091   13.830 7.515167 22.52287 
1 1 1  -29    5   10 o   41.064   15.982   14.877   21.628   14.877   21.628   0.0000   0.0000   41.064   15.982  ?   ?  0.000000 15.98205 
1 1 1  -29    5   11 o   32.287   11.424   11.157   10.563  -2.2931   20.398   16.085   12.348   32.514   14.265   37.186   12.379 -4.672298 18.88675 
1 1 1  -29    5   14 o   68.332   17.131   63.146   26.781   63.146   26.781   0.0000   0.0000   68.332   17.131  ?   ?  0.000000 17.13075 
1 1 1  -29    5   15 o   37.417   15.115   11.185   20.036   11.185   20.036   0.0000   0.0000   37.417   15.115  ?   ?  0.000000 15.11475 
1 1 1  -29    5   16 o   61.171   11.856   47.464   16.026   18.787   25.061   67.303   20.844   43.120   17.076   72.477   13.024 -29.35723 21.47613 
1 1 1  -29    5   17 o   42.174   16.972   17.529   25.156   17.529   25.156   0.0000   0.0000   42.174   16.972  ?   ?  0.000000 16.97153 
1 1 1  -29    5   18 o   19.849   9.3530 -10.5936   11.020 -23.8941   21.515  -5.8630   12.831   26.174   12.540   23.638   10.764 2.536114 16.52596 
1 1 1  -29    5   19 o   43.451   13.552   25.012   14.958   23.705   23.686   25.879   19.292   43.919   16.823   44.307   15.457 -0.3881607 22.84578 
1 1 1  -29    6    1 o  140.416   8.1339  228.465   26.071  227.517   37.702  229.333   36.090  139.267   11.924  139.976   11.344 -0.7090454 16.45784 
1 1 1  -29    6    2 o  261.210   12.904  800.546   77.034   0.0000   0.0000  800.546   77.034  ?   ?   261.210   12.904 0.000000 12.90438 
1 1 1  -29    6    3 o  108.949   8.2548  138.145   20.464  134.970   30.095  140.876   27.908  106.633   12.552  109.318   11.299 -2.684685 16.88814 
1 1 1  -29    6    4 o   26.308   10.397   4.5545   9.2721   8.4584   17.418   3.0106   10.953   35.732   14.208   26.980   11.071 8.751204 18.01234 
1 1 1  -29    6    5 o  127.444   8.2229  189.244   23.896  175.065   34.757  201.953   32.906  121.191   12.699  130.827   11.076 -9.635925 16.85033 
1 1 1  -29    6    6 o   94.758   8.6636  105.346   18.612   91.091   28.023  116.599   24.896   86.188   14.710   99.012   11.163 -12.82392 18.46618 
1 1 1  -29    6    7 o   73.159   9.5492   63.624   15.633   67.029   26.401   61.785   19.400   73.009   16.198   71.266   12.321 1.742935 20.35114 
1 1 1  -29    6    8 o  111.081   8.7828  145.110   22.183  202.545   34.817  105.863   28.781  130.119   11.801   92.915   13.942 37.20385 18.26556 
1 1 1  -29    6    9 o   49.939   16.783   29.907   22.692   29.907   22.692   0.0000   0.0000   49.939   16.783  ?   ?  0.000000 16.78305 
1 1 1  -29    6   10 o   30.945   11.070   9.9529   9.9437 -10.5232   19.465   17.184   11.567   28.943   13.210   37.926   11.930 -8.982618 17.79946 
1 1 1  -29    6   11 o   42.887   13.458   22.507   14.728   0.0000   0.0000   22.507   14.728  ?   ?    42.887   13.458 0.000000 13.45755 
1 1 1  -29    6   12 o   47.017   16.696   26.169   22.580   26.169   22.580   0.0000   0.0000   47.017   16.696  ?   ?  0.000000 16.69602 
1 1 1  -29    6   13 o  118.105   14.273  176.156   37.862  176.156   37.862   0.0000   0.0000  118.105   14.273  ?   ?  0.000000 14.27345 
1 1 1  -29    6   14 o   54.930   18.343   40.231   27.111   40.231   27.111   0.0000   0.0000   54.930   18.343  ?   ?  0.000000 18.34303 
1 1 1  -29    6   15 o   34.316   14.349   6.0685   18.887   6.0685   18.887   0.0000   0.0000   34.316   14.349  ?   ?  0.000000 14.34928 
1 1 1  -29    6   17 o   28.330   12.027   2.5875   13.592   11.165   19.904  -4.9070   18.605   36.842   14.998   29.287   13.185 7.555033 19.96958 
1 1 1  -29    6   18 f   38.131   13.362   17.771   14.426   24.145   22.709   13.458   18.680   44.180   16.575   37.156   14.733 7.024178 22.17634 
1 1 1  -29    6   19 o   28.590   11.896   4.4391   12.887 -11.9930   20.775   14.716   16.430   28.529   13.245   36.771   14.029 -8.241034 19.29329 
1 1 1  -29    7    1 o   64.361   14.110   50.446   20.244   0.0000   0.0000   50.446   20.244  ?   ?    64.361   14.110 0.000000 14.11032 
1 1 1  -29    7    2 o   46.461   11.708   26.174   12.464   30.968   17.969   21.730   17.302   50.654   14.648   43.957   14.653 6.696892 20.71881 
1 1 1  -29    7    3 f  133.944   8.2245  208.537   25.132  185.175   36.267  230.122   34.860  124.922   12.847  140.004   10.949 -15.08258 16.87940 
1 1 1  -29    7    4 o   74.756   9.0119   65.856   15.133   58.499   22.729   71.715   20.282   68.910   14.828   77.346   11.812 -8.436493 18.95770 
1 1 1  -29    7    5 o   55.885   10.364   37.648   12.789   42.083   19.370   34.221   17.029   58.289   14.544   52.704   13.898 5.584995 20.11683 
1 1 1  -29    7    6 o   74.638   8.9708   65.844   15.042   49.640   22.576   78.781   20.172   62.962   15.697   81.129   11.140 -18.16745 19.24788 
1 1 1  -29    7    7 o  105.607   8.7277  131.038   20.941  128.163   32.347  133.112   27.476  102.457   14.149  105.499   11.549 -3.042542 18.26435 
1 1 1  -29    7    8 o   70.569   16.500   63.431   26.213   63.431   26.213   0.0000   0.0000   70.569   16.500  ?   ?  0.000000 16.50032 
1 1 1  -29    7    9 o   75.575   9.8277   68.378   16.624   92.550   27.088   53.775   21.055   86.372   14.172   65.346   14.440 21.02637 20.23247 
1 1 1  -29    7   10 o   21.193   9.5206  -4.1271   9.6422   0.0000   0.0000  -4.1271   9.6422  ?   ?    21.193   9.5206 0.000000 9.520555 
1 1 1  -29    7   11 f   41.325   12.549   20.999   12.932   59.162   22.766   2.8175   15.713   67.909   15.022   30.836   13.003 37.07371 19.86839 
1 1 1  -29    7   12 o  130.214   14.515  213.089   42.591  213.089   42.591   0.0000   0.0000  130.214   14.515  ?   ?  0.000000 14.51456 
1 1 1  -29    7   13 o  118.102   15.029  178.021   39.769  178.021   39.769   0.0000   0.0000  118.102   15.029  ?   ?  0.000000 15.02884 
1 1 1  -29    7   14 o   52.836   18.149   36.395   26.552   36.395   26.552   0.0000   0.0000   52.836   18.149  ?   ?  0.000000 18.14901 
1 1 1  -29    7   15 o   60.924   17.214   50.736   25.099   50.736   25.099   0.0000   0.0000   60.924   17.214  ?   ?  0.000000 17.21376 
1 1 1  -29    7   17 o   44.820   16.738   24.592   23.106   24.592   23.106   0.0000   0.0000   44.820   16.738  ?   ?  0.000000 16.73816 
1 1 1  -29    7   18 o   30.682   12.571   6.3978   14.095 -28.3029   20.872   35.488   19.111   24.750   11.980   50.977   15.206 -26.22748 19.35836 
1 1 1  -29    8    1 o  176.900   8.2266  362.673   33.270  349.019   48.119  375.179   46.051  172.378   12.257  179.078   11.275 -6.699448 16.65380 
1 1 1  -29    8    2 o  136.275   8.0049  215.599   24.897  210.716   36.600  219.804   33.968  133.643   12.076  136.866   10.917 -3.222946 16.27917 
1 1 1  -29    8    3 o   74.873   9.5126   66.218   15.959   50.089   23.834   79.328   21.488   63.528   16.290   81.455   11.855 -17.92735 20.14692 
1 1 1  -29    8    4 o  142.721   8.2117  237.167   26.753  213.798   39.669  256.664   36.234  133.871   13.093  147.679   10.777 -13.80829 16.95816 
1 1 1  -29    8    5 o  137.563   8.3292  220.765   26.144  208.999   38.353  230.978   35.731  132.266   12.809  139.733   11.249 -7.467133 17.04768 
1 1 1  -29    8    6 o   25.873   10.980   0.7009   11.322   24.755   21.391  -8.6607   13.345   46.876   16.281   23.764   10.881 23.11208 19.58239 
1 1 1  -29    8    8 o  121.624   8.5315  173.829   23.636  166.558   36.041  179.317   31.310  116.812   13.720  122.435   11.282 -5.622429 17.76305 
1 1 1  -29    8    9 f   28.689   11.480   5.3286   11.442   0.0000   0.0000   5.3286   11.442  ?   ?    28.689   11.480 0.000000 11.47994 
1 1 1  -29    8   10 o   33.121   11.148   12.464   10.012 -14.5047   19.202   22.534   11.733   27.416   12.730   42.634   11.668 -15.21780 17.26796 
1 1 1  -29    8   11 o   70.170   10.529   59.951   16.415   71.700   28.494   54.116   20.081   73.771   17.172   65.298   13.845 8.473572 22.05813 
1 1 1  -29    8   12 o  168.239   9.1751  336.856   35.253  352.975   52.286  323.420   47.734  168.549   13.648  161.910   12.969 6.639587 18.82737 
1 1 1  -29    8   13 o   79.020   17.756   84.186   31.378   84.186   31.378   0.0000   0.0000   79.020   17.756  ?   ?  0.000000 17.75569 
1 1 1  -29    8   14 o   67.029   17.315   60.948   26.794   60.948   26.794   0.0000   0.0000   67.029   17.315  ?   ?  0.000000 17.31525 
1 1 1  -29    8   16 o   51.984   17.833   36.637   25.634   36.637   25.634   0.0000   0.0000   51.984   17.833  ?   ?  0.000000 17.83341 
1 1 1  -29    8   17 o   49.687   13.771   32.812   16.229   44.818   26.358   25.482   20.595   56.150   18.049   44.753   15.940 11.39710 24.08033 
1 1 1  -29    8   18 o   51.538   13.772   35.437   16.583   66.081   27.415   17.755   20.824   68.180   17.464   40.444   15.699 27.73539 23.48283 
1 1 1  -29    9    1 o  169.414   8.1750  332.900   31.656  354.442   45.856  313.287   43.754  173.813   11.574  163.303   11.767 10.51047 16.50502 
1 1 1  -29    9    2 o  135.892   8.0926  214.640   25.097  202.659   36.529  225.351   34.539  130.838   12.324  138.467   10.970 -7.629700 16.49925 
1 1 1  -29    9    3 o  145.825   8.0319  247.297   26.747  261.654   39.412  235.039   36.417  148.859   11.642  141.145   11.351 7.714966 16.25924 
1 1 1  -29    9    4 o   86.721   8.7007   88.325   17.064   94.543   25.062   82.952   23.299   88.610   12.700   82.913   12.658 5.696556 17.93114 
1 1 1  -29    9    5 o  179.802   8.3830  377.049   34.458  370.803   49.959  382.718   47.590  176.502   12.427  179.746   11.611 -3.243927 17.00718 
1 1 1  -29    9    7 o   99.345   9.0331  116.482   20.348  107.861   32.291  122.159   26.205   92.948   15.714  100.867   11.540 -7.919357 19.49645 
1 1 1  -29    9    8 o  114.065   11.732  156.566   30.240   0.0000   0.0000  156.566   30.240  ?   ?   114.065   11.732 0.000000 11.73180 
1 1 1  -29    9    9 o   56.827   11.168   39.713   14.030   42.518   23.408   38.140   17.528   57.518   16.743   54.946   13.906 2.571716 21.76474 
1 1 1  -29    9   10 f   62.312   16.989   50.821   24.931   50.821   24.931   0.0000   0.0000   62.312   16.989  ?   ?  0.000000 16.98928 
1 1 1  -29    9   11 o  193.343   9.0966  443.478   40.206  471.530   60.046  420.681   54.132  195.502   13.480  185.241   12.826 10.26088 18.60746 
1 1 1  -29    9   12 o  129.577   9.1213  200.214   26.921  200.521   39.990  199.959   36.407  126.439   14.032  127.276   12.645 -0.8364944 18.88929 
1 1 1  -29    9   13 o  125.577   14.217  199.034   40.210  199.034   40.210   0.0000   0.0000  125.577   14.217  ?   ?  0.000000 14.21746 
1 1 1  -29    9   14 o   48.301   16.572   29.542   22.136   29.542   22.136   0.0000   0.0000   48.301   16.572  ?   ?  0.000000 16.57181 
1 1 1  -29    9   15 o   61.236   16.228   50.948   23.145   50.948   23.145   0.0000   0.0000   61.236   16.228  ?   ?  0.000000 16.22834 
1 1 1  -29    9   16 o   40.220   15.714   16.660   20.973   16.660   20.973   0.0000   0.0000   40.220   15.714  ?   ?  0.000000 15.71373 
1 1 1  -29    9   17 o   69.126   18.760   69.303   30.481   69.303   30.481   0.0000   0.0000   69.126   18.760  ?   ?  0.000000 18.75962 
1 1 1  -29   10    1 o   70.760   9.4474   59.185   14.943   51.175   21.409   66.793   20.865   64.489   14.796   74.433   12.682 -9.944305 19.48766 
1 1 1  -29   10    2 o   74.577   9.2907   65.664   15.540   76.661   22.303   55.288   21.665   79.783   12.613   67.019   14.522 12.76423 19.23452 
1 1 1  -29   10    3 o  159.054   8.1837  294.443   29.739  305.263   43.142  284.647   41.052  160.666   11.795  155.188   11.624 5.478180 16.56026 
1 1 1  -29   10    4 o  165.541   8.2373  319.372   31.162  303.965   45.409  333.086   42.841  159.786   12.496  167.912   11.194 -8.125870 16.77639 
1 1 1  -29   10    6 o   90.735   9.0631   97.245   18.600  126.355   29.217   77.409   24.118  102.197   12.747   79.291   13.767 22.90543 18.76270 
1 1 1  -29   10    7 o   94.208   9.1915  105.046   19.598  132.226   31.745   88.307   24.913  103.982   13.646   84.856   13.239 19.12656 19.01299 
1 1 1  -29   10    8 o   80.631   10.088   77.935   18.240   89.787   29.264   70.405   23.325   84.246   15.731   75.081   14.068 9.165176 21.10409 
1 1 1  -29   10    9 o   60.114   16.681   46.861   23.795   46.861   23.795   0.0000   0.0000   60.114   16.681  ?   ?  0.000000 16.68069 
1 1 1  -29   10   10 o   54.575   12.137   37.292   14.792   51.288   26.030   30.617   17.976   62.321   17.503   49.192   14.765 13.12908 22.89882 
1 1 1  -29   10   11 o   74.937   11.377   69.022   18.931   53.796   28.831   80.563   25.100   63.176   18.635   79.661   14.269 -16.48544 23.46998 
1 1 1  -29   10   12 o  133.410   9.0698  212.106   27.574  206.666   41.128  216.547   37.162  128.213   14.232  132.686   12.360 -4.472305 18.85004 
1 1 1  -29   10   13 o   48.711   17.986   28.175   26.537   28.175   26.537   0.0000   0.0000   48.711   17.986  ?   ?  0.000000 17.98565 
1 1 1  -29   10   14 o   61.599   16.177   51.045   23.133   51.045   23.133   0.0000   0.0000   61.599   16.177  ?   ?  0.000000 16.17728 
1 1 1  -29   10   15 o   43.777   16.161   22.693   21.424   22.693   21.424   0.0000   0.0000   43.777   16.161  ?   ?  0.000000 16.16097 
1 1 1  -29   10   16 o   16.529   8.1829 -25.2830   11.552 -25.2830   11.552   0.0000   0.0000   16.529   8.1829  ?   ?  0.000000 8.182920 
1 1 1  -29   10   17 o   46.970   17.656   27.239   25.798   27.239   25.798   0.0000   0.0000   46.970   17.656  ?   ?  0.000000 17.65636 
1 1 1  -29   11    1 o   77.316   8.9795   70.364   15.620   85.675   22.625   56.422   21.590   84.632   11.997   67.776   14.344 16.85625 18.69974 
1 1 1  -29   11    2 o  135.163   8.1477  212.753   25.129  219.607   36.925  206.840   34.296  136.120   11.954  132.266   11.423 3.854279 16.53424 
1 1 1  -29   11    3 o   91.170   9.2231   97.878   19.012   94.457   30.488  100.055   24.319   87.400   15.798   91.408   11.887 -4.007957 19.77047 
1 1 1  -29   11    5 o   43.586   12.139   23.254   12.577   5.5984   20.959   33.188   15.722   36.541   15.185   51.729   13.212 -15.18785 20.12813 
1 1 1  -29   11    6 o   99.360   8.8224  116.380   19.887  107.252   30.666  123.006   26.125   93.042   14.878  101.240   11.458 -8.197807 18.77874 
1 1 1  -29   11    7 o   49.012   12.185   29.828   13.632   51.006   24.448   20.273   16.422   63.015   16.670   41.953   14.277 21.06161 21.94775 
1 1 1  -29   11    8 o   48.562   17.118   27.515   23.700   27.515   23.700   0.0000   0.0000   48.562   17.118  ?   ?  0.000000 17.11804 
1 1 1  -29   11    9 o   23.028   9.9357  -0.4694   9.5554  -0.0013   18.472  -0.6405   11.165   31.857   13.780   24.767   10.713 7.090055 17.45444 
1 1 1  -29   11   10 o   87.348   9.8145   91.723   19.313   55.709   30.470  115.907   24.970   64.284   19.206   97.576   11.376 -33.29240 22.32235 
1 1 1  -29   11   11 o   22.843   10.379  -6.1228   11.847   8.1129   17.041 -19.4398   16.482   34.412   13.925   23.359   11.132 11.05305 17.82773 
1 1 1  -29   11   12 o   70.670   11.418   61.743   17.868   27.689   29.498   81.478   22.456   49.496   18.818   80.843   12.522 -31.34757 22.60341 
1 1 1  -29   11   13 o   68.180   17.448   63.116   27.381   63.116   27.381   0.0000   0.0000   68.180   17.448  ?   ?  0.000000 17.44793 
1 1 1  -29   11   14 o   55.440   18.217   41.925   26.770   41.925   26.770   0.0000   0.0000   55.440   18.217  ?   ?  0.000000 18.21699 
1 1 1  -29   11   15 o   40.689   15.706   17.484   20.758   17.484   20.758   0.0000   0.0000   40.689   15.706  ?   ?  0.000000 15.70592 
1 1 1  -29   11   16 o   43.233   16.191   21.815   21.651   21.815   21.651   0.0000   0.0000   43.233   16.191  ?   ?  0.000000 16.19100 
1 1 1  -29   12    1 o   80.034   8.9591   75.399   16.156   87.062   26.796   68.738   20.251   84.513   14.343   75.553   12.100 8.959488 18.76525 
1 1 1  -29   12    2 o   96.787   8.8024  109.923   19.317  140.043   29.904   88.355   25.305  108.260   12.265   85.345   13.373 22.91475 18.14591 
1 1 1  -29   12    3 o  118.467   13.647  169.428   36.385  169.428   36.385   0.0000   0.0000  118.467   13.647  ?   ?  0.000000 13.64671 
1 1 1  -29   12    4 f  174.219   8.5119  354.808   33.893  406.042   51.072  314.487   45.307  184.592   12.136  162.295   12.269 22.29703 17.25707 
1 1 1  -29   12    5 o  125.549   8.3930  184.781   24.017  176.934   36.431  190.814   31.942  120.808   13.378  126.547   11.124 -5.738480 17.39879 
1 1 1  -29   12    6 f  119.040   11.395  169.819   30.717   0.0000   0.0000  169.819   30.717  ?   ?   119.040   11.395 0.000000 11.39496 
1 1 1  -29   12    7 o   88.228   15.727   98.392   30.642   98.392   30.642   0.0000   0.0000   88.228   15.727  ?   ?  0.000000 15.72666 
1 1 1  -29   12    8 o   67.452   10.642   55.326   15.910   42.984   24.435   64.411   20.963   57.656   17.193   71.886   13.207 -14.22977 21.68018 
1 1 1  -29   12    9 o   82.223   9.6367   81.143   17.820   64.222   29.239   91.143   22.477   69.416   18.167   86.355   11.651 -16.93887 21.58182 
1 1 1  -29   12   10 o   96.665   9.2329  111.625   20.212  113.058   30.974  110.563   26.673   94.457   14.789   94.597   12.614 -0.1403122 19.43778 
1 1 1  -29   12   11 o   61.504   11.456   46.962   15.559   32.808   23.614   57.819   20.683   50.950   17.121   67.363   13.856 -16.41273 22.02532 
1 1 1  -29   12   12 o   99.271   9.4618  118.446   21.272   96.766   32.969  133.908   27.843   85.084   17.488  104.283   11.857 -19.19899 21.12849 
1 1 1  -29   12   13 o   76.880   18.396   81.726   31.987   81.726   31.987   0.0000   0.0000   76.880   18.396  ?   ?  0.000000 18.39578 
1 1 1  -29   12   14 o   31.828   14.417  -7.2364   22.641  -7.2364   22.641   0.0000   0.0000   31.828   14.417  ?   ?  0.000000 14.41651 
1 1 1  -29   12   15 o   37.278   15.125   11.203   20.162   11.203   20.162   0.0000   0.0000   37.278   15.125  ?   ?  0.000000 15.12458 
1 1 1  -29   13    1 o  108.753   8.3213  138.241   20.588  172.620   32.774  115.830   26.461  120.412   12.034   98.443   11.971 21.96918 16.97414 
1 1 1  -29   13    2 o   59.298   16.455   44.052   23.155   44.052   23.155   0.0000   0.0000   59.298   16.455  ?   ?  0.000000 16.45485 
1 1 1  -29   13    3 o  107.851   8.5700  136.468   21.015  182.759   34.119  108.171   26.675  123.559   12.205   94.633   12.609 28.92561 17.54845 
1 1 1  -29   13    4 o   71.368   9.5737   60.738   15.269   81.986   25.133   48.309   19.222   81.584   13.938   62.290   13.823 19.29410 19.63027 
1 1 1  -29   13    5 o  151.034   11.382  272.309   39.119   0.0000   0.0000  272.309   39.119  ?   ?   151.034   11.382 0.000000 11.38201 
1 1 1  -29   13    6 f   66.768   16.282   57.235   24.694   57.235   24.694   0.0000   0.0000   66.768   16.282  ?   ?  0.000000 16.28168 
1 1 1  -29   13    7 o  147.722   8.6039  257.094   29.011  264.926   44.816  251.445   38.061  147.170   13.432  144.513   11.586 2.656799 17.73802 
1 1 1  -29   13    8 o   54.207   11.965   36.659   14.470   56.659   22.768   23.107   18.743   66.402   15.275   44.300   15.247 22.10258 21.58258 
1 1 1  -29   13    9 o   84.318   16.589   92.369   30.923   92.369   30.923   0.0000   0.0000   84.318   16.589  ?   ?  0.000000 16.58904 
1 1 1  -29   13   10 o  127.522   8.7297  192.896   25.366  181.409   38.123  202.022   33.980  120.500   14.065  128.876   11.626 -8.376045 18.24794 
1 1 1  -29   13   11 o   39.964   11.804   19.820   11.562   42.318   18.214   4.6364   14.963   57.332   13.985   30.994   12.851 26.33797 18.99245 
1 1 1  -29   13   12 o   91.906   9.7613  102.205   20.252  112.562   32.009   95.291   26.152   93.002   15.563   86.640   13.616 6.361664 20.67809 
1 1 1  -29   13   13 o   67.632   18.649   64.082   29.846   64.082   29.846   0.0000   0.0000   67.632   18.649  ?   ?  0.000000 18.64891 
1 1 1  -29   13   14 o   83.608   17.878   96.373   33.228   96.373   33.228   0.0000   0.0000   83.608   17.878  ?   ?  0.000000 17.87766 
1 1 1  -29   14    1 o  151.828   13.035  275.833   44.932  275.833   44.932   0.0000   0.0000  151.828   13.035  ?   ?  0.000000 13.03536 
1 1 1  -29   14    2 o   59.484   10.122   42.609   13.309   33.796   24.976   46.105   15.729   53.095   17.603   61.531   11.575 -8.435875 21.06759 
1 1 1  -29   14    3 o   31.470   10.944   10.622   9.6673   12.564   19.141   9.9569   11.201   38.731   15.046   31.922   11.702 6.808735 19.06097 
1 1 1  -29   14    4 o  112.811   10.865  151.867   27.750   0.0000   0.0000  151.867   27.750  ?   ?   112.811   10.865 0.000000 10.86466 
1 1 1  -29   14    5 o  154.800   12.888  290.076   45.320  290.076   45.320   0.0000   0.0000  154.800   12.888  ?   ?  0.000000 12.88766 
1 1 1  -29   14    6 o  162.467   8.4650  310.384   31.419  313.706   48.296  307.947   41.370  160.463   13.247  160.242   11.335 0.2207336 17.43459 
1 1 1  -29   14    7 o   30.233   11.268   8.7067   10.462   1.5231   19.161   11.758   12.488   33.061   14.164   33.881   12.366 -0.8198166 18.80299 
1 1 1  -29   14    8 o   57.320   17.717   42.830   25.631   42.830   25.631   0.0000   0.0000   57.320   17.717  ?   ?  0.000000 17.71701 
1 1 1  -29   14    9 o   53.969   10.875   36.020   12.989   31.794   20.290   38.955   16.908   50.103   15.806   55.354   13.457 -5.251736 20.75808 
1 1 1  -29   14   10 o   49.118   12.198   30.449   13.673  -2.4539   21.196   53.897   17.893   32.820   14.465   65.625   12.347 -32.80520 19.01775 
1 1 1  -29   14   11 o   54.326   11.369   36.988   13.703   40.314   22.477   35.020   17.288   55.188   16.498   52.017   14.133 3.171524 21.72357 
1 1 1  -29   14   12 o   62.426   10.763   48.342   14.846   58.314   24.285   42.391   18.761   65.985   16.180   56.907   14.378 9.077690 21.64542 
1 1 1  -29   14   13 f   39.702   16.355   11.727   24.026   11.727   24.026   0.0000   0.0000   39.702   16.355  ?   ?  0.000000 16.35527 
1 1 1  -29   15    1 o  126.972   8.2741  188.553   23.953  181.423   36.556  193.917   31.707  122.673   13.207  127.842   10.924 -5.169090 17.13911 
1 1 1  -29   15    2 o  108.749   8.3841  138.745   20.740  139.271   32.190  138.371   27.120  107.099   13.404  107.667   11.149 -0.5678329 17.43425 
1 1 1  -29   15    3 o   66.271   12.377   53.949   18.112   0.0000   0.0000   53.949   18.112  ?   ?    66.271   12.377 0.000000 12.37713 
1 1 1  -29   15    4 o  239.378   13.638  695.030   74.528  695.030   74.528   0.0000   0.0000  239.378   13.638  ?   ?  0.000000 13.63763 
1 1 1  -29   15    5 o  245.409   9.1776  709.873   51.541  776.928   76.636  654.493   69.645  253.023   13.258  232.307   13.131 20.71579 18.66042 
1 1 1  -29   15    6 o  177.183   8.5142  369.600   34.482  366.124   51.698  372.386   46.280  173.260   13.113  175.932   11.539 -2.671417 17.46708 
1 1 1  -29   15    7 o  117.471   14.169  171.592   37.388  171.592   37.388   0.0000   0.0000  117.471   14.169  ?   ?  0.000000 14.16926 
1 1 1  -29   15    8 o   36.179   11.353   15.713   10.481   16.617   17.074   15.166   13.278   39.473   14.452   36.757   12.824 2.715820 19.32088 
1 1 1  -29   15    9 o   47.829   11.228   28.573   12.099   24.245   20.714   30.814   14.907   45.355   16.002   49.296   13.005 -3.941113 20.62007 
1 1 1  -29   15   10 o   61.552   10.224   46.467   13.921   37.350   23.263   51.552   17.376   53.441   16.933   64.064   12.278 -10.62265 20.91557 
1 1 1  -29   15   11 o   46.983   11.993   28.038   12.960   6.8407   20.961   41.155   16.490   36.107   15.109   56.676   12.972 -20.56913 19.91384 
1 1 1  -29   15   12 o   50.004   12.027   31.883   13.618   9.7046   20.310   49.997   18.355   36.885   15.099   62.334   13.253 -25.44962 20.09041 
1 1 1  -29   15   13 o   44.546   16.625   22.872   22.788   22.872   22.788   0.0000   0.0000   44.546   16.625  ?   ?  0.000000 16.62534 
1 1 1  -29   16    1 o  123.570   13.002  184.316   36.281  184.316   36.281   0.0000   0.0000  123.570   13.002  ?   ?  0.000000 13.00232 
1 1 1  -29   16    2 o  113.100   11.212  153.037   28.689   0.0000   0.0000  153.037   28.689  ?   ?   113.100   11.212 0.000000 11.21243 
1 1 1  -29   16    3 o   62.081   10.561   46.772   14.492   86.170   23.615   22.973   18.354   83.929   12.668   44.408   15.094 39.52142 19.70514 
1 1 1  -29   16    4 o  119.653   8.5535  168.721   23.307  159.897   36.451  174.824   30.314  113.752   14.293  120.714   11.078 -6.961716 18.08337 
1 1 1  -29   16    5 o  221.483   8.9227  578.330   45.211  593.455   66.720  565.488   61.477  220.732   13.246  216.188   12.457 4.543808 18.18381 
1 1 1  -29   16    6 o  131.527   13.210  212.331   39.293  212.331   39.293   0.0000   0.0000  131.527   13.210  ?   ?  0.000000 13.21040 
1 1 1  -29   16    7 o   24.055   9.9214   2.4334   8.8552   11.769   15.069  -2.4907   10.944   35.387   13.451   23.541   10.384 11.84537 16.99273 
1 1 1  -29   16    8 o   13.185   6.4972 -14.7754   6.9912  -1.6089   15.151 -18.3374   7.8803   28.221   12.340   13.543   6.7141 14.67780 14.04791 
1 1 1  -29   16    9 o   51.192   16.359   33.726   21.675   33.726   21.675   0.0000   0.0000   51.192   16.359  ?   ?  0.000000 16.35878 
1 1 1  -29   16   10 o   34.379   11.196   14.071   10.123   13.468   16.782   14.416   12.691   37.063   14.169   35.681   12.531 1.382256 18.91512 
1 1 1  -29   16   11 o   78.460   9.1494   74.339   16.148   72.931   25.435   75.290   20.901   74.471   15.407   77.531   12.159 -3.059830 19.62686 
1 1 1  -29   16   12 o   27.168   12.279  -6.2641   16.318  -6.2641   16.318   0.0000   0.0000   27.168   12.279  ?   ?  0.000000 12.27886 
1 1 1  -29   17    3 o   30.931   13.339   0.0001   17.207   0.0001   17.207   0.0000   0.0000   30.931   13.339  ?   ?  0.000000 13.33910 
1 1 1  -29   17    4 o   86.590   14.724   94.186   28.181   94.186   28.181   0.0000   0.0000   86.590   14.724  ?   ?  0.000000 14.72351 
1 1 1  -29   17    6 o   87.575   13.719   95.674   26.640   95.674   26.640   0.0000   0.0000   87.575   13.719  ?   ?  0.000000 13.71946 
1 1 1  -29   17    7 o   96.598   14.184  117.119   30.475  117.119   30.475   0.0000   0.0000   96.598   14.184  ?   ?  0.000000 14.18397 
1 1 1  -29   17    8 o   68.735   15.229   61.354   23.364   61.354   23.364   0.0000   0.0000   68.735   15.229  ?   ?  0.000000 15.22866 
1 1 1  -29   17    9 o   33.215   13.459   7.5447   15.943   7.5447   15.943   0.0000   0.0000   33.215   13.459  ?   ?  0.000000 13.45915 
1 1 1  -29   17   10 o   75.998   15.901   76.276   26.812   76.276   26.812   0.0000   0.0000   75.998   15.901  ?   ?  0.000000 15.90139 
1 1 1  -29   18    2 f   54.306   16.300   37.438   21.909   37.438   21.909   0.0000   0.0000   54.306   16.300  ?   ?  0.000000 16.30021 
1 1 1  -29   18    3 o   31.518   13.986  -4.5341   20.147  -4.5341   20.147   0.0000   0.0000   31.518   13.986  ?   ?  0.000000 13.98631 
1 1 1  -29   18    4 o   56.536   17.347   41.203   24.627   41.203   24.627   0.0000   0.0000   56.536   17.347  ?   ?  0.000000 17.34708 
1 1 1  -29   18    5 o   19.410   9.3811 -19.3537   12.674 -19.3537   12.674   0.0000   0.0000   19.410   9.3811  ?   ?  0.000000 9.381124 
1 1 1  -29   18    6 f   81.495   14.919   84.592   26.845   84.592   26.845   0.0000   0.0000   81.495   14.919  ?   ?  0.000000 14.91890 
1 1 1  -29   18    7 o   56.110   16.245   41.281   22.090   41.281   22.090   0.0000   0.0000   56.110   16.245  ?   ?  0.000000 16.24517 
1 1 1  -29   18    8 o   46.111   15.120   26.631   18.444   26.631   18.444   0.0000   0.0000   46.111   15.120  ?   ?  0.000000 15.11956 
1 1 1  -29   18    9 o   38.892   15.094   14.513   19.249   14.513   19.249   0.0000   0.0000   38.892   15.094  ?   ?  0.000000 15.09404 
1 1 1  -29   18   10 o   26.705   12.112  -6.9888   16.048  -6.9888   16.048   0.0000   0.0000   26.705   12.112  ?   ?  0.000000 12.11240 
1 1 1  -29   19    1 o   50.657   16.357   31.786   21.632   31.786   21.632   0.0000   0.0000   50.657   16.357  ?   ?  0.000000 16.35728 
1 1 1  -29   19    2 o   82.742   15.031   86.479   27.461   86.479   27.461   0.0000   0.0000   82.742   15.031  ?   ?  0.000000 15.03086 
1 1 1  -29   19    3 o  148.401   13.030  268.936   43.878  268.936   43.878   0.0000   0.0000  148.401   13.030  ?   ?  0.000000 13.02973 
1 1 1  -29   19    4 o   56.990   16.856   42.112   23.562   42.112   23.562   0.0000   0.0000   56.990   16.856  ?   ?  0.000000 16.85564 
1 1 1  -29   19    5 o   37.763   14.476   13.429   17.549   13.429   17.549   0.0000   0.0000   37.763   14.476  ?   ?  0.000000 14.47625 
1 1 1  -29   19    6 o   38.423   14.904   13.684   18.760   13.684   18.760   0.0000   0.0000   38.423   14.904  ?   ?  0.000000 14.90403 
1 1 1  -29   19    7 o   22.442   10.378  -9.0865   12.569  -9.0865   12.569   0.0000   0.0000   22.442   10.378  ?   ?  0.000000 10.37804 
1 1 1  -29   19    8 o   72.061   15.986   68.600   25.716   68.600   25.716   0.0000   0.0000   72.061   15.986  ?   ?  0.000000 15.98554 
1 1 1  -29   19    9 o   58.723   16.588   46.110   23.309   46.110   23.309   0.0000   0.0000   58.723   16.588  ?   ?  0.000000 16.58771 
1 1 1  -29   20    1 o  127.366   13.136  198.478   37.806  198.478   37.806   0.0000   0.0000  127.366   13.136  ?   ?  0.000000 13.13632 
1 1 1  -29   20    2 o  145.357   8.4578  248.970   28.062  243.387   42.384  253.327   37.444  140.960   13.272  145.070   11.350 -4.109024 17.46325 
1 1 1  -29   20    3 o   26.725   12.396 -13.4440   18.134 -13.4440   18.134   0.0000   0.0000   26.725   12.396  ?   ?  0.000000 12.39553 
1 1 1  -29   20    5 o   21.378   10.175 -16.1472   13.687 -16.1472   13.687   0.0000   0.0000   21.378   10.175  ?   ?  0.000000 10.17550 
1 1 1  -29   20    6 o   63.903   16.364   54.184   24.074   54.184   24.074   0.0000   0.0000   63.903   16.364  ?   ?  0.000000 16.36411 
1 1 1  -29   20    7 o   33.064   13.376   7.5666   15.716   7.5666   15.716   0.0000   0.0000   33.064   13.376  ?   ?  0.000000 13.37560 
1 1 1  -29   20    8 o   39.873   15.121   16.385   19.017   16.385   19.017   0.0000   0.0000   39.873   15.121  ?   ?  0.000000 15.12110 
1 1 1  -29   21    1 f   73.020   9.4237   63.964   15.407   56.000   25.460   68.566   19.353   65.473   16.861   74.805   11.666 -9.331055 20.50350 
1 1 1  -29   21    3 o   86.584   9.6405   90.091   18.811  123.074   30.574   69.999   23.862   99.165   13.824   74.028   14.580 25.13731 20.09226 
1 1 1  -29   21    4 o   55.756   17.164   40.891   24.085   40.891   24.085   0.0000   0.0000   55.756   17.164  ?   ?  0.000000 17.16392 
1 1 1  -29   21    5 o   44.067   15.451   23.137   19.290   23.137   19.290   0.0000   0.0000   44.067   15.451  ?   ?  0.000000 15.45060 
1 1 1  -29   21    6 o   53.614   16.778   37.742   22.908   37.742   22.908   0.0000   0.0000   53.614   16.778  ?   ?  0.000000 16.77796 
1 1 1  -29   21    7 o   55.381   15.585   40.285   20.616   40.285   20.616   0.0000   0.0000   55.381   15.585  ?   ?  0.000000 15.58511 
1 1 1  -29   22    1 o   62.012   10.380   46.983   14.235   36.280   25.816   51.659   17.064   53.458   17.900   64.488   11.983 -11.02956 21.54133 
1 1 1  -29   22    2 o   46.604   11.987   27.322   12.879   34.408   24.431   24.594   15.156   52.036   17.413   44.372   13.608 7.664635 22.09963 
1 1 1  -29   22    3 o   37.968   12.602   17.139   12.799   32.353   23.749   10.911   15.195   50.629   17.170   34.754   13.432 15.87527 21.79905 
1 1 1  -29   22    4 o   35.415   12.197   14.380   11.994   46.113   20.373  -2.4516   14.838   59.448   14.962   27.456   12.101 31.99224 19.24357 
1 1 1  -29   22    5 o   20.339   9.2537  -5.1743   9.4565   11.008   15.447 -14.8736   11.959   34.906   13.529   19.780   9.4418 15.12568 16.49750 
1 1 1  -29   23    1 o   49.792   11.762   31.163   13.211   49.354   25.951   24.799   15.349   60.795   17.610   44.513   13.702 16.28200 22.31241 
1 1 1  -29   23    2 o   82.556   9.6487   82.232   17.917  114.844   33.024   68.628   21.329   94.199   15.855   73.808   13.085 20.39053 20.55701 
1 1 1  -29   23    3 o   12.797   6.1174  -6.7785   5.0588 -56.9753   22.985  -4.2232   5.1859   22.154   11.061   14.357   6.6485 7.797181 12.90566 
1 1 1  -29   23    4 o   39.547   11.804   19.384   11.514   12.040   22.053   22.136   13.500   39.263   15.858   42.125   12.828 -2.861202 20.39702 
1 1 1  -29   24    1 o   28.266   11.248   5.7291   10.923   13.475   18.789   1.7741   13.426   38.244   14.893   28.164   11.954 10.07974 19.09728 
1 1 1  -29   24    2 o   35.337   11.795   14.648   11.210   2.5761   22.752   18.517   12.882   35.702   15.367   39.069   12.623 -3.367683 19.88700 
1 1 1  -29   25    1 o   30.514   11.915   7.6867   12.054   2.5892   21.347   10.073   14.605   34.772   14.925   33.837   13.143 0.9359360 19.88718 
1 1 1  -28  -43    1 o   21.350   11.000   31.049   40.820   0.0000   0.0000   31.049   40.820  ?   ?    21.350   11.000 0.000000 11.00050 
1 1 1  -28  -42    2 o   20.077   10.358 -23.4779   37.929   0.0000   0.0000 -23.4779   37.929  ?   ?    20.077   10.358 0.000000 10.35793 
1 1 1  -28  -41    1 o   25.239   12.849   29.049   40.940   0.0000   0.0000   29.049   40.940  ?   ?    25.239   12.849 0.000000 12.84860 
1 1 1  -28  -41    2 o   24.695   12.594   31.813   40.753   0.0000   0.0000   31.813   40.753  ?   ?    24.695   12.594 0.000000 12.59406 
1 1 1  -28  -41    3 o   21.994   11.110   4.6226   26.882   0.0000   0.0000   4.6226   26.882  ?   ?    21.994   11.110 0.000000 11.11021 
1 1 1  -28  -40    1 o   21.126   9.7414   3.0485   10.961   0.0000   0.0000   3.0485   10.961  ?   ?    21.126   9.7414 0.000000 9.741403 
1 1 1  -28  -40    2 f   30.191   11.891   20.912   12.092   0.0000   0.0000   20.912   12.092  ?   ?    30.191   11.891 0.000000 11.89090 
1 1 1  -28  -40    3 o   26.762   13.026   25.746   25.592   0.0000   0.0000   25.746   25.592  ?   ?    26.762   13.026 0.000000 13.02640 
1 1 1  -28  -40    4 o   22.740   11.391   2.2787   25.297   0.0000   0.0000   2.2787   25.297  ?   ?    22.740   11.391 0.000000 11.39091 
1 1 1  -28  -40    5 o   20.557   10.499 -19.7191   29.210   0.0000   0.0000 -19.7191   29.210  ?   ?    20.557   10.499 0.000000 10.49897 
1 1 1  -28  -39    1 o   16.161   7.8345  -8.1893   9.0112   0.0000   0.0000  -8.1893   9.0112  ?   ?    16.161   7.8345 0.000000 7.834529 
1 1 1  -28  -39    2 o   23.597   9.8118   8.3327   8.7580   0.0000   0.0000   8.3327   8.7580  ?   ?    23.597   9.8118 0.000000 9.811820 
1 1 1  -28  -39    3 o   24.729   10.839   10.092   11.754   0.0000   0.0000   10.092   11.754  ?   ?    24.729   10.839 0.000000 10.83935 
1 1 1  -28  -39    4 o   22.364   10.919  -1.1047   18.380   0.0000   0.0000  -1.1047   18.380  ?   ?    22.364   10.919 0.000000 10.91919 
1 1 1  -28  -39    5 o   22.492   11.349 -10.1246   27.606   0.0000   0.0000 -10.1246   27.606  ?   ?    22.492   11.349 0.000000 11.34947 
1 1 1  -28  -38    1 o   48.993   11.776   41.542   13.061   0.0000   0.0000   41.542   13.061  ?   ?    48.993   11.776 0.000000 11.77569 
1 1 1  -28  -38    2 o   21.557   9.3655   4.3580   8.6089   0.0000   0.0000   4.3580   8.6089  ?   ?    21.557   9.3655 0.000000 9.365507 
1 1 1  -28  -38    3 o   31.413   11.686   19.199   11.240   0.0000   0.0000   19.199   11.240  ?   ?    31.413   11.686 0.000000 11.68550 
1 1 1  -28  -38    4 o   14.059   6.9532 -12.9997   8.2671   0.0000   0.0000 -12.9997   8.2671  ?   ?    14.059   6.9532 0.000000 6.953194 
1 1 1  -28  -38    6 o   21.771   11.006 -22.2494   26.664   0.0000   0.0000 -22.2494   26.664  ?   ?    21.771   11.006 0.000000 11.00569 
1 1 1  -28  -38    7 o   23.697   11.830   1.1343   26.254   0.0000   0.0000   1.1343   26.254  ?   ?    23.697   11.830 0.000000 11.83011 
1 1 1  -28  -37    1 o   31.362   11.014   16.006   9.8056   0.0000   0.0000   16.006   9.8056  ?   ?    31.362   11.014 0.000000 11.01438 
1 1 1  -28  -37    2 o   30.544   11.430   15.803   10.786   0.0000   0.0000   15.803   10.786  ?   ?    30.544   11.430 0.000000 11.43024 
1 1 1  -28  -37    3 o   25.397   10.729   8.7722   10.729   0.0000   0.0000   8.7722   10.729  ?   ?    25.397   10.729 0.000000 10.72892 
1 1 1  -28  -37    4 o   18.392   8.7845  -5.9205   10.386   0.0000   0.0000  -5.9205   10.386  ?   ?    18.392   8.7845 0.000000 8.784484 
1 1 1  -28  -37    5 o   19.976   9.2108  -0.0273   9.7984   0.0000   0.0000  -0.0273   9.7984  ?   ?    19.976   9.2108 0.000000 9.210832 
1 1 1  -28  -37    6 o   23.855   11.709  -3.2406   21.986   0.0000   0.0000  -3.2406   21.986  ?   ?    23.855   11.709 0.000000 11.70857 
1 1 1  -28  -37    7 o   31.816   15.310   47.378   32.882   0.0000   0.0000   47.378   32.882  ?   ?    31.816   15.310 0.000000 15.30999 
1 1 1  -28  -37    8 o   29.660   14.585   42.721   34.621   0.0000   0.0000   42.721   34.621  ?   ?    29.660   14.585 0.000000 14.58480 
1 1 1  -28  -36    1 o   28.057   11.739   9.9148   12.652   0.0000   0.0000   9.9148   12.652  ?   ?    28.057   11.739 0.000000 11.73932 
1 1 1  -28  -36    2 o   31.086   11.421   15.277   10.677   0.0000   0.0000   15.277   10.677  ?   ?    31.086   11.421 0.000000 11.42056 
1 1 1  -28  -36    3 o   28.401   11.800   11.811   12.652   0.0000   0.0000   11.811   12.652  ?   ?    28.401   11.800 0.000000 11.79974 
1 1 1  -28  -36    4 o   23.205   10.108   4.6441   10.083   0.0000   0.0000   4.6441   10.083  ?   ?    23.205   10.108 0.000000 10.10795 
1 1 1  -28  -36    5 o   16.447   7.9477  -8.8797   9.0870   0.0000   0.0000  -8.8797   9.0870  ?   ?    16.447   7.9477 0.000000 7.947690 
1 1 1  -28  -36    6 o   15.516   7.5627 -10.2829   8.7095   0.0000   0.0000 -10.2829   8.7095  ?   ?    15.516   7.5627 0.000000 7.562653 
1 1 1  -28  -36    7 o   25.487   12.380   2.1415   22.789   0.0000   0.0000   2.1415   22.789  ?   ?    25.487   12.380 0.000000 12.37981 
1 1 1  -28  -36    8 o   28.288   13.509   17.488   24.544   0.0000   0.0000   17.488   24.544  ?   ?    28.288   13.509 0.000000 13.50939 
1 1 1  -28  -36    9 o   26.264   13.101   6.6964   31.911   0.0000   0.0000   6.6964   31.911  ?   ?    26.264   13.101 0.000000 13.10104 
1 1 1  -28  -35    1 o   31.709   12.449   14.392   13.218   0.0000   0.0000   14.392   13.218  ?   ?    31.709   12.449 0.000000 12.44929 
1 1 1  -28  -35    2 o   29.335   11.920   11.280   12.546   0.0000   0.0000   11.280   12.546  ?   ?    29.335   11.920 0.000000 11.92012 
1 1 1  -28  -35    3 o   36.384   12.062   21.469   11.727   0.0000   0.0000   21.469   11.727  ?   ?    36.384   12.062 0.000000 12.06161 
1 1 1  -28  -35    4 o   19.433   9.0187  -3.4161   9.6214   0.0000   0.0000  -3.4161   9.6214  ?   ?    19.433   9.0187 0.000000 9.018680 
1 1 1  -28  -35    5 o   44.923   12.144   33.807   12.802   0.0000   0.0000   33.807   12.802  ?   ?    44.923   12.144 0.000000 12.14367 
1 1 1  -28  -35    6 o   25.777   10.833   8.5053   10.848   0.0000   0.0000   8.5053   10.848  ?   ?    25.777   10.833 0.000000 10.83294 
1 1 1  -28  -35    7 o   33.739   12.037   20.827   11.749   0.0000   0.0000   20.827   11.749  ?   ?    33.739   12.037 0.000000 12.03676 
1 1 1  -28  -35    8 o   25.496   12.142   3.1892   19.544   0.0000   0.0000   3.1892   19.544  ?   ?    25.496   12.142 0.000000 12.14232 
1 1 1  -28  -35    9 o   28.041   13.562   13.032   26.601   0.0000   0.0000   13.032   26.601  ?   ?    28.041   13.562 0.000000 13.56198 
1 1 1  -28  -35   10 o   23.492   11.825 -19.9755   28.948   0.0000   0.0000 -19.9755   28.948  ?   ?    23.492   11.825 0.000000 11.82450 
1 1 1  -28  -34    1 o   40.312   12.541   24.712   12.819   0.0000   0.0000   24.712   12.819  ?   ?    40.312   12.541 0.000000 12.54092 
1 1 1  -28  -34    2 o   15.134   7.3698 -12.1666   8.2171   0.0000   0.0000 -12.1666   8.2171  ?   ?    15.134   7.3698 0.000000 7.369804 
1 1 1  -28  -34    3 o   27.934   11.716   8.1356   12.649   0.0000   0.0000   8.1356   12.649  ?   ?    27.934   11.716 0.000000 11.71592 
1 1 1  -28  -34    4 o   33.572   11.944   17.314   11.560   0.0000   0.0000   17.314   11.560  ?   ?    33.572   11.944 0.000000 11.94374 
1 1 1  -28  -34    5 o   34.342   12.060   18.917   11.756   0.0000   0.0000   18.917   11.756  ?   ?    34.342   12.060 0.000000 12.06028 
1 1 1  -28  -34    6 o   29.335   11.491   12.753   11.239   0.0000   0.0000   12.753   11.239  ?   ?    29.335   11.491 0.000000 11.49093 
1 1 1  -28  -34    7 f   38.900   11.433   24.764   10.869   0.0000   0.0000   24.764   10.869  ?   ?    38.900   11.433 0.000000 11.43310 
1 1 1  -28  -34    8 o   76.216   9.0475   83.405   15.500   0.0000   0.0000   83.405   15.500  ?   ?    76.216   9.0475 0.000000 9.047506 
1 1 1  -28  -34    9 o   25.171   12.202  -3.1712   21.851   0.0000   0.0000  -3.1712   21.851  ?   ?    25.171   12.202 0.000000 12.20187 
1 1 1  -28  -34   10 o   32.682   14.611   28.098   22.414   0.0000   0.0000   28.098   22.414  ?   ?    32.682   14.611 0.000000 14.61137 
1 1 1  -28  -34   11 o   30.184   14.604   25.421   30.931   0.0000   0.0000   25.421   30.931  ?   ?    30.184   14.604 0.000000 14.60444 
1 1 1  -28  -33    1 o   42.850   12.246   26.646   12.630   0.0000   0.0000   26.646   12.630  ?   ?    42.850   12.246 0.000000 12.24564 
1 1 1  -28  -33    2 o   64.509   9.9991   55.900   14.309   0.0000   0.0000   55.900   14.309  ?   ?    64.509   9.9991 0.000000 9.999119 
1 1 1  -28  -33    3 o   38.376   12.481   22.128   12.580   0.0000   0.0000   22.128   12.580  ?   ?    38.376   12.481 0.000000 12.48063 
1 1 1  -28  -33    4 o   26.908   11.469   5.8874   12.449   0.0000   0.0000   5.8874   12.449  ?   ?    26.908   11.469 0.000000 11.46944 
1 1 1  -28  -33    5 o   41.980   11.818   26.834   11.852   0.0000   0.0000   26.834   11.852  ?   ?    41.980   11.818 0.000000 11.81800 
1 1 1  -28  -33    6 o   31.459   10.965   14.514   9.7061   0.0000   0.0000   14.514   9.7061  ?   ?    31.459   10.965 0.000000 10.96475 
1 1 1  -28  -33    7 o   17.355   8.2477  -7.2421   8.9215   0.0000   0.0000  -7.2421   8.9215  ?   ?    17.355   8.2477 0.000000 8.247670 
1 1 1  -28  -33    8 o   32.660   14.844   18.122   24.254   0.0000   0.0000   18.122   24.254  ?   ?    32.660   14.844 0.000000 14.84392 
1 1 1  -28  -33    9 o   18.513   8.7556  -5.6917   9.8223   0.0000   0.0000  -5.6917   9.8223  ?   ?    18.513   8.7556 0.000000 8.755572 
1 1 1  -28  -33   10 o   22.984   11.057  -6.3169   17.118   0.0000   0.0000  -6.3169   17.118  ?   ?    22.984   11.057 0.000000 11.05670 
1 1 1  -28  -33   11 o   27.914   13.315   8.6176   23.690   0.0000   0.0000   8.6176   23.690  ?   ?    27.914   13.315 0.000000 13.31465 
1 1 1  -28  -33   12 o   32.384   15.315   33.076   30.049   0.0000   0.0000   33.076   30.049  ?   ?    32.384   15.315 0.000000 15.31544 
1 1 1  -28  -32    1 o   40.441   17.662   18.542   30.961   0.0000   0.0000   18.542   30.961  ?   ?    40.441   17.662 0.000000 17.66232 
1 1 1  -28  -32    2 o   31.275   11.837   11.845   11.640   0.0000   0.0000   11.845   11.640  ?   ?    31.275   11.837 0.000000 11.83717 
1 1 1  -28  -32    3 o   38.494   11.329   20.828   10.665   0.0000   0.0000   20.828   10.665  ?   ?    38.494   11.329 0.000000 11.32867 
1 1 1  -28  -32    4 o   32.720   12.577   14.034   13.270   0.0000   0.0000   14.034   13.270  ?   ?    32.720   12.577 0.000000 12.57652 
1 1 1  -28  -32    5 o   51.877   13.495   41.775   16.199   0.0000   0.0000   41.775   16.199  ?   ?    51.877   13.495 0.000000 13.49509 
1 1 1  -28  -32    6 o   54.376   10.582   41.603   12.716   0.0000   0.0000   41.603   12.716  ?   ?    54.376   10.582 0.000000 10.58195 
1 1 1  -28  -32    7 o   37.526   12.206   21.921   12.032   0.0000   0.0000   21.921   12.032  ?   ?    37.526   12.206 0.000000 12.20582 
1 1 1  -28  -32    8 o   31.528   11.122   14.775   10.006   0.0000   0.0000   14.775   10.006  ?   ?    31.528   11.122 0.000000 11.12171 
1 1 1  -28  -32    9 f   41.425   12.025   27.871   12.090   0.0000   0.0000   27.871   12.090  ?   ?    41.425   12.025 0.000000 12.02541 
1 1 1  -28  -32   10 o   23.399   10.222   3.9583   10.378   0.0000   0.0000   3.9583   10.378  ?   ?    23.399   10.222 0.000000 10.22238 
1 1 1  -28  -32   11 o   31.294   13.994   17.855   20.574   0.0000   0.0000   17.855   20.574  ?   ?    31.294   13.994 0.000000 13.99416 
1 1 1  -28  -32   12 o   40.132   17.351   54.846   29.256   0.0000   0.0000   54.846   29.256  ?   ?    40.132   17.351 0.000000 17.35053 
1 1 1  -28  -32   13 o   28.221   13.496   9.9146   24.682   0.0000   0.0000   9.9146   24.682  ?   ?    28.221   13.496 0.000000 13.49630 
1 1 1  -28  -31    1 o   73.274   11.285   70.590   18.348   0.0000   0.0000   70.590   18.348  ?   ?    73.274   11.285 0.000000 11.28492 
1 1 1  -28  -31    2 o   22.514   10.279  -4.6361   11.800   0.0000   0.0000  -4.6361   11.800  ?   ?    22.514   10.279 0.000000 10.27915 
1 1 1  -28  -31    3 o   56.360   11.431   43.116   14.263   0.0000   0.0000   43.116   14.263  ?   ?    56.360   11.431 0.000000 11.43051 
1 1 1  -28  -31    4 o   27.123   11.237   5.7815   11.429   0.0000   0.0000   5.7815   11.429  ?   ?    27.123   11.237 0.000000 11.23699 
1 1 1  -28  -31    5 o   45.711   13.686   31.777   15.460   0.0000   0.0000   31.777   15.460  ?   ?    45.711   13.686 0.000000 13.68620 
1 1 1  -28  -31    6 o   20.437   9.5767  -7.2856   11.278   0.0000   0.0000  -7.2856   11.278  ?   ?    20.437   9.5767 0.000000 9.576684 
1 1 1  -28  -31    7 o   24.753   10.471   4.2837   10.243   0.0000   0.0000   4.2837   10.243  ?   ?    24.753   10.471 0.000000 10.47131 
1 1 1  -28  -31    8 o   21.742   9.7740  -0.8321   10.181   0.0000   0.0000  -0.8321   10.181  ?   ?    21.742   9.7740 0.000000 9.773960 
1 1 1  -28  -31    9 o   21.157   9.5955  -1.3877   10.069   0.0000   0.0000  -1.3877   10.069  ?   ?    21.157   9.5955 0.000000 9.595528 
1 1 1  -28  -31   10 o   34.306   15.365   20.006   24.905   0.0000   0.0000   20.006   24.905  ?   ?    34.306   15.365 0.000000 15.36472 
1 1 1  -28  -31   11 f   36.514   12.273   22.523   12.134   0.0000   0.0000   22.523   12.134  ?   ?    36.514   12.273 0.000000 12.27250 
1 1 1  -28  -31   12 o   32.057   14.310   18.889   21.414   0.0000   0.0000   18.889   21.414  ?   ?    32.057   14.310 0.000000 14.31031 
1 1 1  -28  -31   14 o   38.875   16.966   50.712   28.522   0.0000   0.0000   50.712   28.522  ?   ?    38.875   16.966 0.000000 16.96570 
1 1 1  -28  -30    1 o   89.184   20.889  127.819   41.953   0.0000   0.0000  127.819   41.953  ?   ?    89.184   20.889 0.000000 20.88889 
1 1 1  -28  -30    2 o   36.216   13.310   16.165   14.506   0.0000   0.0000   16.165   14.506  ?   ?    36.216   13.310 0.000000 13.31036 
1 1 1  -28  -30    3 o   33.295   12.624   12.852   13.253   0.0000   0.0000   12.852   13.253  ?   ?    33.295   12.624 0.000000 12.62392 
1 1 1  -28  -30    4 o   62.977   9.9947   51.347   13.948   0.0000   0.0000   51.347   13.948  ?   ?    62.977   9.9947 0.000000 9.994679 
1 1 1  -28  -30    5 o   18.632   8.8236  -9.4536   10.039   0.0000   0.0000  -9.4536   10.039  ?   ?    18.632   8.8236 0.000000 8.823626 
1 1 1  -28  -30    6 o   30.284   12.348   9.1942   13.517   0.0000   0.0000   9.1942   13.517  ?   ?    30.284   12.348 0.000000 12.34764 
1 1 1  -28  -30    7 o   18.072   8.4813  -6.8516   8.9012   0.0000   0.0000  -6.8516   8.9012  ?   ?    18.072   8.4813 0.000000 8.481286 
1 1 1  -28  -30    8 o   27.964   11.323   8.1802   11.274   0.0000   0.0000   8.1802   11.274  ?   ?    27.964   11.323 0.000000 11.32261 
1 1 1  -28  -30    9 o   30.758   11.623   12.686   11.212   0.0000   0.0000   12.686   11.212  ?   ?    30.758   11.623 0.000000 11.62310 
1 1 1  -28  -30   10 o   45.644   11.292   30.924   11.750   0.0000   0.0000   30.924   11.750  ?   ?    45.644   11.292 0.000000 11.29225 
1 1 1  -28  -30   11 o   21.169   10.318 -16.9902   16.208   0.0000   0.0000 -16.9902   16.208  ?   ?    21.169   10.318 0.000000 10.31781 
1 1 1  -28  -30   12 o   23.034   9.8219   4.2381   9.1357   0.0000   0.0000   4.2381   9.1357  ?   ?    23.034   9.8219 0.000000 9.821925 
1 1 1  -28  -30   13 o   39.101   16.792   40.956   27.049   0.0000   0.0000   40.956   27.049  ?   ?    39.101   16.792 0.000000 16.79185 
1 1 1  -28  -30   14 o   29.856   13.990   11.847   24.060   0.0000   0.0000   11.847   24.060  ?   ?    29.856   13.990 0.000000 13.98989 
1 1 1  -28  -29    1 o   36.989   16.936  -6.9390   32.329   0.0000   0.0000  -6.9390   32.329  ?   ?    36.989   16.936 0.000000 16.93580 
1 1 1  -28  -29    2 o   73.753   23.809   96.216   45.832   0.0000   0.0000   96.216   45.832  ?   ?    73.753   23.809 0.000000 23.80899 
1 1 1  -28  -29    3 f   50.185   12.238   33.717   13.950   0.0000   0.0000   33.717   13.950  ?   ?    50.185   12.238 0.000000 12.23764 
1 1 1  -28  -29    4 o   57.174   12.520   44.281   15.954   0.0000   0.0000   44.281   15.954  ?   ?    57.174   12.520 0.000000 12.52014 
1 1 1  -28  -29    5 o   21.661   9.8775  -4.5191   10.851   0.0000   0.0000  -4.5191   10.851  ?   ?    21.661   9.8775 0.000000 9.877464 
1 1 1  -28  -29    6 o   31.635   12.041   11.604   12.086   0.0000   0.0000   11.604   12.086  ?   ?    31.635   12.041 0.000000 12.04121 
1 1 1  -28  -29    8 o   25.639   10.733   4.5832   10.585   0.0000   0.0000   4.5832   10.585  ?   ?    25.639   10.733 0.000000 10.73310 
1 1 1  -28  -29    9 o   21.441   9.7437  -2.7672   10.446   0.0000   0.0000  -2.7672   10.446  ?   ?    21.441   9.7437 0.000000 9.743695 
1 1 1  -28  -29   10 o   26.025   12.409 -11.4536   20.536   0.0000   0.0000 -11.4536   20.536  ?   ?    26.025   12.409 0.000000 12.40879 
1 1 1  -28  -29   11 o   42.568   11.512   27.101   11.503   0.0000   0.0000   27.101   11.503  ?   ?    42.568   11.512 0.000000 11.51235 
1 1 1  -28  -29   12 f   37.094   16.032   26.003   24.964   0.0000   0.0000   26.003   24.964  ?   ?    37.094   16.032 0.000000 16.03215 
1 1 1  -28  -29   13 o   49.156   11.410   37.180   12.609   0.0000   0.0000   37.180   12.609  ?   ?    49.156   11.410 0.000000 11.40982 
1 1 1  -28  -29   14 o   17.721   8.9441 -39.9980   17.206   0.0000   0.0000 -39.9980   17.206  ?   ?    17.721   8.9441 0.000000 8.944148 
1 1 1  -28  -28    1 o  134.596   8.8508  218.078   27.158   0.0000   0.0000  218.078   27.158  ?   ?   134.596   8.8508 0.000000 8.850806 
1 1 1  -28  -28    2 o  104.220   21.650  164.800   50.033   0.0000   0.0000  164.800   50.033  ?   ?   104.220   21.650 0.000000 21.64980 
1 1 1  -28  -28    3 o   50.275   21.164   29.814   41.516   0.0000   0.0000   29.814   41.516  ?   ?    50.275   21.164 0.000000 21.16437 
1 1 1  -28  -28    4 o   56.827   13.577   43.885   17.445   0.0000   0.0000   43.885   17.445  ?   ?    56.827   13.577 0.000000 13.57720 
1 1 1  -28  -28    5 o  115.773   9.2584  166.339   24.367   0.0000   0.0000  166.339   24.367  ?   ?   115.773   9.2584 0.000000 9.258400 
1 1 1  -28  -28    6 o   37.520   12.527   18.639   12.644   0.0000   0.0000   18.639   12.644  ?   ?    37.520   12.527 0.000000 12.52688 
1 1 1  -28  -28    7 o   34.160   12.219   14.841   12.116   0.0000   0.0000   14.841   12.116  ?   ?    34.160   12.219 0.000000 12.21928 
1 1 1  -28  -28    9 o   21.380   9.5420  -1.3798   9.5162   0.0000   0.0000  -1.3798   9.5162  ?   ?    21.380   9.5420 0.000000 9.542027 
1 1 1  -28  -28   10 o   35.496   11.586   17.770   10.836   0.0000   0.0000   17.770   10.836  ?   ?    35.496   11.586 0.000000 11.58613 
1 1 1  -28  -28   11 f   36.227   12.125   19.267   11.844   0.0000   0.0000   19.267   11.844  ?   ?    36.227   12.125 0.000000 12.12453 
1 1 1  -28  -28   12 o   26.840   11.022   7.4184   10.868   0.0000   0.0000   7.4184   10.868  ?   ?    26.840   11.022 0.000000 11.02235 
1 1 1  -28  -28   13 o   50.278   11.723   38.261   13.262   0.0000   0.0000   38.261   13.262  ?   ?    50.278   11.723 0.000000 11.72269 
1 1 1  -28  -28   14 o   33.074   12.019   17.301   11.777   0.0000   0.0000   17.301   11.777  ?   ?    33.074   12.019 0.000000 12.01881 
1 1 1  -28  -28   15 o   39.304   16.820   39.097   26.965   0.0000   0.0000   39.097   26.965  ?   ?    39.304   16.820 0.000000 16.82015 
1 1 1  -28  -28   16 o   38.642   16.743   40.164   27.359   0.0000   0.0000   40.164   27.359  ?   ?    38.642   16.743 0.000000 16.74255 
1 1 1  -28  -27    1 o   87.761   10.345   94.044   20.414   0.0000   0.0000   94.044   20.414  ?   ?    87.761   10.345 0.000000 10.34502 
1 1 1  -28  -27    2 o   30.316   12.994   1.9750   16.138   0.0000   0.0000   1.9750   16.138  ?   ?    30.316   12.994 0.000000 12.99358 
1 1 1  -28  -27    3 o   64.247   21.368   62.578   36.798   0.0000   0.0000   62.578   36.798  ?   ?    64.247   21.368 0.000000 21.36821 
1 1 1  -28  -27    4 o   79.103   23.639  103.959   46.155   0.0000   0.0000  103.959   46.155  ?   ?    79.103   23.639 0.000000 23.63925 
1 1 1  -28  -27    5 o   28.846   12.307   2.9361   14.357   0.0000   0.0000   2.9361   14.357  ?   ?    28.846   12.307 0.000000 12.30694 
1 1 1  -28  -27    6 o  106.725   9.7700  142.161   23.639   0.0000   0.0000  142.161   23.639  ?   ?   106.725   9.7700 0.000000 9.769994 
1 1 1  -28  -27    7 o   20.581   9.6672  -9.6723   11.610   0.0000   0.0000  -9.6723   11.610  ?   ?    20.581   9.6672 0.000000 9.667221 
1 1 1  -28  -27    8 o   51.340   11.828   35.767   13.635   0.0000   0.0000   35.767   13.635  ?   ?    51.340   11.828 0.000000 11.82841 
1 1 1  -28  -27    9 o   19.670   9.3306 -10.7001   11.315   0.0000   0.0000 -10.7001   11.315  ?   ?    19.670   9.3306 0.000000 9.330575 
1 1 1  -28  -27   10 o   12.844   6.4906 -28.8925   9.2284   0.0000   0.0000 -28.8925   9.2284  ?   ?    12.844   6.4906 0.000000 6.490558 
1 1 1  -28  -27   11 o   21.131   9.6259  -3.3017   10.273   0.0000   0.0000  -3.3017   10.273  ?   ?    21.131   9.6259 0.000000 9.625884 
1 1 1  -28  -27   12 o   26.921   12.346  -1.9133   17.276   0.0000   0.0000  -1.9133   17.276  ?   ?    26.921   12.346 0.000000 12.34622 
1 1 1  -28  -27   13 o   40.475   12.210   25.036   12.270   0.0000   0.0000   25.036   12.270  ?   ?    40.475   12.210 0.000000 12.20977 
1 1 1  -28  -27   14 o   49.377   11.779   36.935   13.147   0.0000   0.0000   36.935   13.147  ?   ?    49.377   11.779 0.000000 11.77938 
1 1 1  -28  -27   15 o   41.457   12.222   27.719   12.404   0.0000   0.0000   27.719   12.404  ?   ?    41.457   12.222 0.000000 12.22160 
1 1 1  -28  -27   16 o   27.788   13.162  -0.0001   22.354   0.0000   0.0000  -0.0001   22.354  ?   ?    27.788   13.162 0.000000 13.16198 
1 1 1  -28  -26    1 o  166.055   9.9824  330.613   37.825  354.595   48.545  293.554   60.345  169.858   12.556  149.366   17.985 20.49184 21.93388 
1 1 1  -28  -26    2 o   50.652   21.275   21.127   41.802   0.0000   0.0000   21.127   41.802  ?   ?    50.652   21.275 0.000000 21.27491 
1 1 1  -28  -26    3 o   84.120   10.234   86.512   19.329   0.0000   0.0000   86.512   19.329  ?   ?    84.120   10.234 0.000000 10.23380 
1 1 1  -28  -26    5 o   50.318   21.278   26.517   42.271   0.0000   0.0000   26.517   42.271  ?   ?    50.318   21.278 0.000000 21.27834 
1 1 1  -28  -26    6 o   72.715   11.734   67.864   18.894   0.0000   0.0000   67.864   18.894  ?   ?    72.715   11.734 0.000000 11.73409 
1 1 1  -28  -26    7 o   55.138   13.694   41.613   17.231   0.0000   0.0000   41.613   17.231  ?   ?    55.138   13.694 0.000000 13.69391 
1 1 1  -28  -26    8 o   55.857   12.920   42.517   16.215   0.0000   0.0000   42.517   16.215  ?   ?    55.857   12.920 0.000000 12.92021 
1 1 1  -28  -26    9 o   53.114   11.133   37.470   13.121   0.0000   0.0000   37.470   13.121  ?   ?    53.114   11.133 0.000000 11.13288 
1 1 1  -28  -26   10 o   39.347   12.528   21.493   12.722   0.0000   0.0000   21.493   12.722  ?   ?    39.347   12.528 0.000000 12.52834 
1 1 1  -28  -26   11 o   24.199   10.220   3.1044   9.7315   0.0000   0.0000   3.1044   9.7315  ?   ?    24.199   10.220 0.000000 10.22028 
1 1 1  -28  -26   12 o   25.361   10.494   4.9621   9.9494   0.0000   0.0000   4.9621   9.9494  ?   ?    25.361   10.494 0.000000 10.49370 
1 1 1  -28  -26   13 o   26.468   11.036   5.8955   11.124   0.0000   0.0000   5.8955   11.124  ?   ?    26.468   11.036 0.000000 11.03605 
1 1 1  -28  -26   14 o   22.054   9.8853  -0.5982   10.331   0.0000   0.0000  -0.5982   10.331  ?   ?    22.054   9.8853 0.000000 9.885279 
1 1 1  -28  -26   15 o   18.711   8.7758  -5.9163   9.5063   0.0000   0.0000  -5.9163   9.5063  ?   ?    18.711   8.7758 0.000000 8.775807 
1 1 1  -28  -26   16 o   34.478   12.829   19.392   13.550   0.0000   0.0000   19.392   13.550  ?   ?    34.478   12.829 0.000000 12.82948 
1 1 1  -28  -26   17 o   32.762   14.935   16.096   24.787   0.0000   0.0000   16.096   24.787  ?   ?    32.762   14.935 0.000000 14.93501 
1 1 1  -28  -26   18 o   22.476   11.030 -17.6695   19.490   0.0000   0.0000 -17.6695   19.490  ?   ?    22.476   11.030 0.000000 11.03018 
1 1 1  -28  -25    1 o   84.352   12.791   88.062   23.959   95.992   30.722   75.753   38.277   86.401   16.103   73.915   21.380 12.48604 26.76549 
1 1 1  -28  -25    2 o   40.394   15.444   16.098   19.938   39.722   24.958 -25.5742   33.148   55.207   17.544   34.848   16.358 20.35929 23.98716 
1 1 1  -28  -25    3 o   85.148   13.412   91.306   25.315   98.471   30.544   75.589   45.239   86.995   15.902   71.670   23.688 15.32519 28.53019 
1 1 1  -28  -25    4 o   65.423   23.155   62.509   43.399   0.0000   0.0000   62.509   43.399  ?   ?    65.423   23.155 0.000000 23.15499 
1 1 1  -28  -25    5 o   99.444   19.352  139.037   42.529   0.0000   0.0000  139.037   42.529  ?   ?    99.444   19.352 0.000000 19.35215 
1 1 1  -28  -25    6 o  104.794   21.710  165.210   50.438   0.0000   0.0000  165.210   50.438  ?   ?   104.794   21.710 0.000000 21.70957 
1 1 1  -28  -25    7 o   85.054   11.139   91.332   21.197   0.0000   0.0000   91.332   21.197  ?   ?    85.054   11.139 0.000000 11.13871 
1 1 1  -28  -25    8 o  121.925   9.1509  182.753   25.391   0.0000   0.0000  182.753   25.391  ?   ?   121.925   9.1509 0.000000 9.150905 
1 1 1  -28  -25    9 o   50.232   21.283   36.217   42.427   0.0000   0.0000   36.217   42.427  ?   ?    50.232   21.283 0.000000 21.28314 
1 1 1  -28  -25   10 o   81.095   11.594   86.734   20.941   0.0000   0.0000   86.734   20.941  ?   ?    81.095   11.594 0.000000 11.59400 
1 1 1  -28  -25   11 o   73.806   12.248   74.155   19.997   0.0000   0.0000   74.155   19.997  ?   ?    73.806   12.248 0.000000 12.24784 
1 1 1  -28  -25   12 o   31.971   11.914   12.672   11.694   0.0000   0.0000   12.672   11.694  ?   ?    31.971   11.914 0.000000 11.91420 
1 1 1  -28  -25   13 o   29.149   10.751   10.414   9.4777   0.0000   0.0000   10.414   9.4777  ?   ?    29.149   10.751 0.000000 10.75109 
1 1 1  -28  -25   14 o   50.098   11.646   36.102   13.121   0.0000   0.0000   36.102   13.121  ?   ?    50.098   11.646 0.000000 11.64614 
1 1 1  -28  -25   16 o   26.199   10.795   7.1016   10.470   0.0000   0.0000   7.1016   10.470  ?   ?    26.199   10.795 0.000000 10.79510 
1 1 1  -28  -25   17 o   23.521   10.243   3.1261   10.350   0.0000   0.0000   3.1261   10.350  ?   ?    23.521   10.243 0.000000 10.24321 
1 1 1  -28  -25   18 o   33.159   14.925   17.304   23.829   0.0000   0.0000   17.304   23.829  ?   ?    33.159   14.925 0.000000 14.92548 
1 1 1  -28  -25   19 o   22.959   11.002  -7.7973   16.580   0.0000   0.0000  -7.7973   16.580  ?   ?    22.959   11.002 0.000000 11.00187 
1 1 1  -28  -24    1 o  115.421   10.404  159.158   27.233  188.376   35.604  117.964   42.276  124.484   12.652   94.088   20.204 30.39619 23.83837 
1 1 1  -28  -24    2 o   19.644   9.7855 -43.1254   17.545 -75.8939   21.742   18.036   29.704   19.137   9.7034   46.115   18.482 -26.97758 20.87417 
1 1 1  -28  -24    3 o  165.884   9.5756  327.571   36.259  352.491   48.217  295.136   55.009  169.951   12.463  152.522   15.969 17.42865 20.25653 
1 1 1  -28  -24    4 o   57.037   16.529   42.851   22.860   36.694   27.084   58.103   42.624   53.529   18.332   64.725   22.944 -11.19630 29.36788 
1 1 1  -28  -24    5 o   56.764   22.317   39.435   42.524   0.0000   0.0000   39.435   42.524  ?   ?    56.764   22.317 0.000000 22.31653 
1 1 1  -28  -24    6 o   69.141   23.587   73.700   44.827   0.0000   0.0000   73.700   44.827  ?   ?    69.141   23.587 0.000000 23.58651 
1 1 1  -28  -24    7 o  144.386   16.236  279.171   52.811   0.0000   0.0000  279.171   52.811  ?   ?   144.386   16.236 0.000000 16.23621 
1 1 1  -28  -24    8 o   93.658   9.6153  107.966   20.352   0.0000   0.0000  107.966   20.352  ?   ?    93.658   9.6153 0.000000 9.615294 
1 1 1  -28  -24    9 o   39.685   13.835   20.161   15.453   0.0000   0.0000   20.161   15.453  ?   ?    39.685   13.835 0.000000 13.83495 
1 1 1  -28  -24   10 o   31.370   12.715   8.4153   14.235   0.0000   0.0000   8.4153   14.235  ?   ?    31.370   12.715 0.000000 12.71532 
1 1 1  -28  -24   11 o  108.513   10.695  151.664   26.260   0.0000   0.0000  151.664   26.260  ?   ?   108.513   10.695 0.000000 10.69528 
1 1 1  -28  -24   12 o   61.347   13.106   52.806   17.872   0.0000   0.0000   52.806   17.872  ?   ?    61.347   13.106 0.000000 13.10612 
1 1 1  -28  -24   13 o   51.148   12.446   37.064   14.453   0.0000   0.0000   37.064   14.453  ?   ?    51.148   12.446 0.000000 12.44601 
1 1 1  -28  -24   14 o   52.571   17.063   48.119   23.520   0.0000   0.0000   48.119   23.520  ?   ?    52.571   17.063 0.000000 17.06279 
1 1 1  -28  -24   15 o   23.940   10.336   2.5167   10.354   0.0000   0.0000   2.5167   10.354  ?   ?    23.940   10.336 0.000000 10.33601 
1 1 1  -28  -24   16 o   23.483   10.246   2.1049   10.398   0.0000   0.0000   2.1049   10.398  ?   ?    23.483   10.246 0.000000 10.24606 
1 1 1  -28  -24   17 o   51.757   10.664   38.510   12.232   0.0000   0.0000   38.510   12.232  ?   ?    51.757   10.664 0.000000 10.66410 
1 1 1  -28  -24   18 o   56.571   10.760   46.529   13.444   0.0000   0.0000   46.529   13.444  ?   ?    56.571   10.760 0.000000 10.75963 
1 1 1  -28  -24   19 o   52.362   19.249   73.146   30.341   0.0000   0.0000   73.146   30.341  ?   ?    52.362   19.249 0.000000 19.24916 
1 1 1  -28  -24   20 f   34.166   15.608   25.881   27.258   0.0000   0.0000   25.881   27.258  ?   ?    34.166   15.608 0.000000 15.60818 
1 1 1  -28  -23    1 o  145.317   8.7292  248.241   28.946  307.300   42.938  199.048   39.188  160.156   11.777  127.790   13.585 32.36534 17.97948 
1 1 1  -28  -23    2 o   58.764   14.309   43.622   19.093   55.082   22.917   17.615   34.523   65.747   15.466   48.422   19.737 17.32534 25.07454 
1 1 1  -28  -23    3 o   59.531   15.677   45.553   21.687   46.661   27.401   43.696   35.481   59.876   18.284   59.073   20.934 0.8030243 27.79451 
1 1 1  -28  -23    4 o  126.457   10.083  191.314   28.989  211.534   35.444  150.463   50.380  131.990   11.840  104.464   21.745 27.52552 24.75963 
1 1 1  -28  -23    5 o   84.896   13.431   90.390   25.272   94.681   30.726   81.416   44.431   85.289   16.309   74.883   23.356 10.40555 28.48672 
1 1 1  -28  -23    6 o   37.341   13.358   15.614   14.478   0.0000   0.0000   15.614   14.478  ?   ?    37.341   13.358 0.000000 13.35755 
1 1 1  -28  -23    7 f  127.877   18.845  224.691   53.590   0.0000   0.0000  224.691   53.590  ?   ?   127.877   18.845 0.000000 18.84492 
1 1 1  -28  -23    8 f   41.505   18.964  -6.2518   40.259   0.0000   0.0000  -6.2518   40.259  ?   ?    41.505   18.964 0.000000 18.96407 
1 1 1  -28  -23    9 o   95.938   10.243  114.242   22.180   0.0000   0.0000  114.242   22.180  ?   ?    95.938   10.243 0.000000 10.24310 
1 1 1  -28  -23   10 o  104.725   9.7798  136.138   23.208   0.0000   0.0000  136.138   23.208  ?   ?   104.725   9.7798 0.000000 9.779817 
1 1 1  -28  -23   11 o   73.773   11.099   70.293   18.190   0.0000   0.0000   70.293   18.190  ?   ?    73.773   11.099 0.000000 11.09888 
1 1 1  -28  -23   12 o   95.337   10.929  117.832   23.454   0.0000   0.0000  117.832   23.454  ?   ?    95.337   10.929 0.000000 10.92892 
1 1 1  -28  -23   14 o   80.125   9.8599   83.580   17.729   0.0000   0.0000   83.580   17.729  ?   ?    80.125   9.8599 0.000000 9.859860 
1 1 1  -28  -23   15 o   74.663   10.235   74.480   17.057   0.0000   0.0000   74.480   17.057  ?   ?    74.663   10.235 0.000000 10.23480 
1 1 1  -28  -23   16 o   24.549   10.723   2.1310   11.413   0.0000   0.0000   2.1310   11.413  ?   ?    24.549   10.723 0.000000 10.72262 
1 1 1  -28  -23   17 o   58.718   11.008   49.070   14.273   0.0000   0.0000   49.070   14.273  ?   ?    58.718   11.008 0.000000 11.00784 
1 1 1  -28  -23   18 o   34.403   12.030   17.989   11.688   0.0000   0.0000   17.989   11.688  ?   ?    34.403   12.030 0.000000 12.02963 
1 1 1  -28  -23   19 o   36.886   16.023   25.690   25.193   0.0000   0.0000   25.690   25.193  ?   ?    36.886   16.023 0.000000 16.02331 
1 1 1  -28  -23   20 o   30.098   14.125   6.6221   24.689   0.0000   0.0000   6.6221   24.689  ?   ?    30.098   14.125 0.000000 14.12480 
1 1 1  -28  -23   21 o   17.977   9.0934 -43.2608   18.381   0.0000   0.0000 -43.2608   18.381  ?   ?    17.977   9.0934 0.000000 9.093394 
1 1 1  -28  -22    1 o  178.460   8.7343  373.285   35.624  421.364   51.477  329.096   49.351  187.818   12.019  165.245   13.136 22.57219 17.80450 
1 1 1  -28  -22    2 o  127.495   8.9140  191.313   25.889  196.268   38.428  187.196   35.033  127.116   13.388  124.597   12.431 2.519081 18.26911 
1 1 1  -28  -22    3 f  113.840   11.155  155.327   28.738  163.557   35.790  140.391   48.216  115.562   13.781  102.670   21.188 12.89162 25.27578 
1 1 1  -28  -22    4 o   38.808   18.006 -23.5839   38.310   0.0000   0.0000 -23.5839   38.310  ?   ?    38.808   18.006 0.000000 18.00595 
1 1 1  -28  -22    5 o   62.558   16.323   50.959   23.653   34.518   28.399   88.194   42.737   53.132   18.737   79.204   22.491 -26.07199 29.27328 
1 1 1  -28  -22    6 o  124.824   10.832  188.281   30.689  192.514   38.358  180.753   51.157  124.383   13.678  115.589   20.031 8.793915 24.25546 
1 1 1  -28  -22    7 o  110.124   9.3991  145.587   23.502   0.0000   0.0000  145.587   23.502  ?   ?   110.124   9.3991 0.000000 9.399096 
1 1 1  -28  -22    8 o   87.434   22.615  115.067   45.668   0.0000   0.0000  115.067   45.668  ?   ?    87.434   22.615 0.000000 22.61547 
1 1 1  -28  -22    9 o   65.263   22.975   66.959   42.681   0.0000   0.0000   66.959   42.681  ?   ?    65.263   22.975 0.000000 22.97464 
1 1 1  -28  -22   10 o   58.614   13.477   45.813   17.730   0.0000   0.0000   45.813   17.730  ?   ?    58.614   13.477 0.000000 13.47658 
1 1 1  -28  -22   11 o   30.652   12.706   6.2099   14.622   0.0000   0.0000   6.2099   14.622  ?   ?    30.652   12.706 0.000000 12.70577 
1 1 1  -28  -22   12 o   94.647   22.616  153.577   48.399   0.0000   0.0000  153.577   48.399  ?   ?    94.647   22.616 0.000000 22.61591 
1 1 1  -28  -22   13 o   36.511   13.196   17.116   14.173   0.0000   0.0000   17.116   14.173  ?   ?    36.511   13.196 0.000000 13.19623 
1 1 1  -28  -22   14 o   45.436   12.578   29.030   13.547   0.0000   0.0000   29.030   13.547  ?   ?    45.436   12.578 0.000000 12.57788 
1 1 1  -28  -22   15 o   30.266   12.184   9.4401   12.969   0.0000   0.0000   9.4401   12.969  ?   ?    30.266   12.184 0.000000 12.18353 
1 1 1  -28  -22   16 o   20.733   9.2406  -1.1105   8.8919   0.0000   0.0000  -1.1105   8.8919  ?   ?    20.733   9.2406 0.000000 9.240578 
1 1 1  -28  -22   17 o   92.917   9.7753  115.600   20.511   0.0000   0.0000  115.600   20.511  ?   ?    92.917   9.7753 0.000000 9.775290 
1 1 1  -28  -22   18 o   21.412   9.2658   1.6055   8.3590   0.0000   0.0000   1.6055   8.3590  ?   ?    21.412   9.2658 0.000000 9.265776 
1 1 1  -28  -22   19 o   30.405   11.408   12.798   10.760   0.0000   0.0000   12.798   10.760  ?   ?    30.405   11.408 0.000000 11.40840 
1 1 1  -28  -22   20 o   60.185   20.804   96.378   34.908   0.0000   0.0000   96.378   34.908  ?   ?    60.185   20.804 0.000000 20.80424 
1 1 1  -28  -22   21 o   22.519   11.114 -22.3475   20.736   0.0000   0.0000 -22.3475   20.736  ?   ?    22.519   11.114 0.000000 11.11415 
1 1 1  -28  -21    1 o  156.604   12.818  293.834   45.615  293.834   45.615   0.0000   0.0000  156.604   12.818  ?   ?  0.000000 12.81814 
1 1 1  -28  -21    2 o  247.843   9.3212  720.690   52.866  840.389   75.230  603.916   74.305  265.341   12.402  223.121   14.607 42.21977 19.16215 
1 1 1  -28  -21    3 o   23.851   10.824  -6.8616   12.838   16.902   23.783 -16.6340   15.251   43.410   16.797   23.109   10.923 20.30134 20.03620 
1 1 1  -28  -21    4 o   98.088   11.249  115.631   24.838  126.663   29.446   88.425   46.241  102.013   12.878   80.228   23.583 21.78498 26.86957 
1 1 1  -28  -21    5 o   32.424   14.060  -0.5515   19.329  -3.1074   23.991   4.1766   32.630   34.990   15.406   42.770   18.406 -7.779884 24.00308 
1 1 1  -28  -21    6 o   72.986   15.036   67.954   24.320   67.042   29.294   69.978   43.629   71.168   17.958   70.904   23.254 0.2643585 29.38106 
1 1 1  -28  -21    7 f   52.035   15.957   34.853   20.841   45.800   26.047   15.374   34.744   58.784   17.801   46.820   19.511 11.96449 26.41173 
1 1 1  -28  -21    8 o   65.470   23.228   61.595   43.696   0.0000   0.0000   61.595   43.696  ?   ?    65.470   23.228 0.000000 23.22808 
1 1 1  -28  -21    9 o   74.140   23.215   84.843   43.850   0.0000   0.0000   84.843   43.850  ?   ?    74.140   23.215 0.000000 23.21477 
1 1 1  -28  -21   10 o   52.098   21.378   32.492   40.840   0.0000   0.0000   32.492   40.840  ?   ?    52.098   21.378 0.000000 21.37795 
1 1 1  -28  -21   11 o   68.186   23.161   78.209   43.217   0.0000   0.0000   78.209   43.217  ?   ?    68.186   23.161 0.000000 23.16077 
1 1 1  -28  -21   12 o   60.737   14.079   50.574   19.219   0.0000   0.0000   50.574   19.219  ?   ?    60.737   14.079 0.000000 14.07851 
1 1 1  -28  -21   13 f   33.416   13.045   11.809   14.446   0.0000   0.0000   11.809   14.446  ?   ?    33.416   13.045 0.000000 13.04542 
1 1 1  -28  -21   14 o   57.664   13.187   46.341   17.052   0.0000   0.0000   46.341   17.052  ?   ?    57.664   13.187 0.000000 13.18693 
1 1 1  -28  -21   15 o   53.242   13.361   40.641   16.280   0.0000   0.0000   40.641   16.280  ?   ?    53.242   13.361 0.000000 13.36139 
1 1 1  -28  -21   16 o   26.864   10.562   7.3286   9.5265   0.0000   0.0000   7.3286   9.5265  ?   ?    26.864   10.562 0.000000 10.56237 
1 1 1  -28  -21   17 f   33.336   12.323   15.050   12.463   0.0000   0.0000   15.050   12.463  ?   ?    33.336   12.323 0.000000 12.32278 
1 1 1  -28  -21   18 o   52.955   11.221   39.869   13.198   0.0000   0.0000   39.869   13.198  ?   ?    52.955   11.221 0.000000 11.22089 
1 1 1  -28  -21   19 o   48.243   11.872   34.587   13.039   0.0000   0.0000   34.587   13.039  ?   ?    48.243   11.872 0.000000 11.87201 
1 1 1  -28  -21   20 o   34.134   11.860   17.605   11.351   0.0000   0.0000   17.605   11.351  ?   ?    34.134   11.860 0.000000 11.86008 
1 1 1  -28  -21   21 o   32.007   15.022   9.8734   27.934   0.0000   0.0000   9.8734   27.934  ?   ?    32.007   15.022 0.000000 15.02211 
1 1 1  -28  -21   22 o   44.387   18.811   62.305   33.157   0.0000   0.0000   62.305   33.157  ?   ?    44.387   18.811 0.000000 18.81117 
1 1 1  -28  -20    1 o  250.520   13.365  749.122   76.480  749.122   76.480   0.0000   0.0000  250.520   13.365  ?   ?  0.000000 13.36545 
1 1 1  -28  -20    2 o   60.612   12.105   44.945   16.230   35.611   27.497   49.935   20.106   54.699   18.475   63.390   14.190 -8.690762 23.29578 
1 1 1  -28  -20    3 o  101.521   9.4543  121.721   21.750  170.533   34.306   88.912   28.125  118.990   12.776   84.661   15.043 34.32841 19.73608 
1 1 1  -28  -20    4 o   65.526   11.051   52.040   16.010   50.476   28.206   52.783   19.447   62.788   18.408   65.254   13.447 -2.465973 22.79656 
1 1 1  -28  -20    5 o   83.666   13.306   86.043   24.668  101.791   29.921   52.626   43.587   90.404   14.960   64.835   23.178 25.56923 27.58668 
1 1 1  -28  -20    6 o   56.932   16.249   41.515   22.252   50.161   26.528   20.993   40.871   62.083   17.749   51.973   21.363 10.11077 27.77422 
1 1 1  -28  -20    7 o  166.155   9.9110  328.685   37.579  323.149   48.460  337.035   59.520  162.504   13.120  163.438   16.094 -0.9336548 20.76425 
1 1 1  -28  -20    8 o   98.914   11.547  119.617   25.692  128.430   33.016  106.088   40.908  100.662   14.744   87.364   20.738 13.29841 25.44514 
1 1 1  -28  -20    9 o   46.532   20.186   9.8321   39.870   0.0000   0.0000   9.8321   39.870  ?   ?    46.532   20.186 0.000000 20.18594 
1 1 1  -28  -20   10 o   36.511   17.196 -24.8614   37.181   0.0000   0.0000 -24.8614   37.181  ?   ?    36.511   17.196 0.000000 17.19647 
1 1 1  -28  -20   12 o   26.940   11.875  -1.1730   14.292   0.0000   0.0000  -1.1730   14.292  ?   ?    26.940   11.875 0.000000 11.87517 
1 1 1  -28  -20   13 o   47.042   20.254   24.516   39.543   0.0000   0.0000   24.516   39.543  ?   ?    47.042   20.254 0.000000 20.25362 
1 1 1  -28  -20   14 o   35.876   12.830   16.180   13.356   0.0000   0.0000   16.180   13.356  ?   ?    35.876   12.830 0.000000 12.82984 
1 1 1  -28  -20   15 o   35.076   12.981   15.361   13.836   0.0000   0.0000   15.361   13.836  ?   ?    35.076   12.981 0.000000 12.98054 
1 1 1  -28  -20   16 o   31.668   12.502   11.048   13.396   0.0000   0.0000   11.048   13.396  ?   ?    31.668   12.502 0.000000 12.50233 
1 1 1  -28  -20   17 o   21.574   9.3637   0.7613   8.5886   0.0000   0.0000   0.7613   8.5886  ?   ?    21.574   9.3637 0.000000 9.363711 
1 1 1  -28  -20   18 o   52.263   11.526   38.736   13.437   0.0000   0.0000   38.736   13.437  ?   ?    52.263   11.526 0.000000 11.52576 
1 1 1  -28  -20   19 o   57.888   10.552   46.430   13.487   0.0000   0.0000   46.430   13.487  ?   ?    57.888   10.552 0.000000 10.55192 
1 1 1  -28  -20   20 o   33.642   10.821   16.231   9.4735   0.0000   0.0000   16.231   9.4735  ?   ?    33.642   10.821 0.000000 10.82141 
1 1 1  -28  -20   21 o   34.269   11.832   17.980   11.291   0.0000   0.0000   17.980   11.291  ?   ?    34.269   11.832 0.000000 11.83242 
1 1 1  -28  -20   22 o   35.453   16.169   24.484   29.098   0.0000   0.0000   24.484   29.098  ?   ?    35.453   16.169 0.000000 16.16938 
1 1 1  -28  -20   23 o   34.948   15.607   25.300   25.496   0.0000   0.0000   25.300   25.496  ?   ?    34.948   15.607 0.000000 15.60671 
1 1 1  -28  -19    1 o  114.202   14.123  157.435   36.187  157.435   36.187   0.0000   0.0000  114.202   14.123  ?   ?  0.000000 14.12283 
1 1 1  -28  -19    2 o  107.715   14.612  141.131   35.152  141.131   35.152   0.0000   0.0000  107.715   14.612  ?   ?  0.000000 14.61217 
1 1 1  -28  -19    3 o  167.347   8.7190  327.380   33.334  382.158   48.668  278.975   45.749  179.373   11.903  152.509   13.216 26.86455 17.78584 
1 1 1  -28  -19    4 o   31.743   12.661   6.6574   13.874   29.671   25.256  -3.2877   16.603   50.816   17.689   29.202   12.839 21.61392 21.85687 
1 1 1  -28  -19    5 o   54.510   12.455   36.736   15.223   55.852   27.434   28.233   18.298   65.988   17.750   48.144   14.984 17.84454 23.22931 
1 1 1  -28  -19    6 o  210.162   9.6447  520.931   46.343  521.518   61.504  520.160   70.487  207.945   12.967  205.936   15.034 2.008728 19.85348 
1 1 1  -28  -19    7 o   38.190   15.383   10.262   20.687   17.112   24.304  -7.7532   39.415   43.437   16.931   43.068   19.306 0.3687477 25.67890 
1 1 1  -28  -19    8 o  110.414   11.259  147.532   28.101  158.941   34.891  126.470   47.409  113.250   13.719   95.352   22.118 17.89791 26.02708 
1 1 1  -28  -19    9 o   34.646   14.691   4.0286   20.240   10.563   23.486 -14.8312   39.901   39.464   16.205   40.864   18.749 -1.399281 24.78145 
1 1 1  -28  -19   11 o   57.321   22.128   45.476   41.208   0.0000   0.0000   45.476   41.208  ?   ?    57.321   22.128 0.000000 22.12848 
1 1 1  -28  -19   12 o  194.064   8.9348  455.272   39.642   0.0000   0.0000  455.272   39.642  ?   ?   194.064   8.9348 0.000000 8.934768 
1 1 1  -28  -19   13 o   36.703   13.506   15.811   14.944   0.0000   0.0000   15.811   14.944  ?   ?    36.703   13.506 0.000000 13.50639 
1 1 1  -28  -19   14 o   22.311   10.367  -8.5522   12.769   0.0000   0.0000  -8.5522   12.769  ?   ?    22.311   10.367 0.000000 10.36653 
1 1 1  -28  -19   15 o  101.847   9.3717  129.962   21.636   0.0000   0.0000  129.962   21.636  ?   ?   101.847   9.3717 0.000000 9.371718 
1 1 1  -28  -19   16 o   43.827   12.877   27.009   13.789   0.0000   0.0000   27.009   13.789  ?   ?    43.827   12.877 0.000000 12.87685 
1 1 1  -28  -19   17 o   66.132   9.8948   57.142   14.541   0.0000   0.0000   57.142   14.541  ?   ?    66.132   9.8948 0.000000 9.894786 
1 1 1  -28  -19   18 o   57.962   10.001   44.797   12.808   0.0000   0.0000   44.797   12.808  ?   ?    57.962   10.001 0.000000 10.00056 
1 1 1  -28  -19   19 o   55.732   11.045   43.326   13.613   0.0000   0.0000   43.326   13.613  ?   ?    55.732   11.045 0.000000 11.04513 
1 1 1  -28  -19   20 o   28.990   11.268   10.185   10.740   0.0000   0.0000   10.185   10.740  ?   ?    28.990   11.268 0.000000 11.26795 
1 1 1  -28  -19   21 o   39.814   12.135   24.307   12.077   0.0000   0.0000   24.307   12.077  ?   ?    39.814   12.135 0.000000 12.13501 
1 1 1  -28  -19   22 o   14.328   6.9198  -8.7893   6.8647   0.0000   0.0000  -8.7893   6.8647  ?   ?    14.328   6.9198 0.000000 6.919779 
1 1 1  -28  -19   23 o   24.374   12.039 -23.7412   24.501   0.0000   0.0000 -23.7412   24.501  ?   ?    24.374   12.039 0.000000 12.03929 
1 1 1  -28  -19   24 o   21.704   10.883 -38.5762   23.362   0.0000   0.0000 -38.5762   23.362  ?   ?    21.704   10.883 0.000000 10.88269 
1 1 1  -28  -18    1 o  372.086   11.007  1623.46   93.787  1771.21  132.834  1476.59  132.437  384.898   15.084  349.906   16.557 34.99258 22.39782 
1 1 1  -28  -18    2 o   48.543   17.793   24.257   25.893   24.257   25.893   0.0000   0.0000   48.543   17.793  ?   ?  0.000000 17.79271 
1 1 1  -28  -18    3 o   79.012   17.403   78.642   30.669   78.642   30.669   0.0000   0.0000   79.012   17.403  ?   ?  0.000000 17.40326 
1 1 1  -28  -18    4 o   70.584   11.221   60.030   17.549   60.964   28.748   59.475   22.157   69.190   17.967   69.276   14.421 -0.8628845E-01 23.03893 
1 1 1  -28  -18    5 o   76.706   10.972   70.637   18.745  100.315   30.327   52.288   23.845   90.058   15.232   64.357   16.181 25.70070 22.22268 
1 1 1  -28  -18    6 o  184.820   9.3411  401.373   39.449  426.892   53.456  370.855   58.458  188.873   12.415  174.480   14.753 14.39337 19.28178 
1 1 1  -28  -18    7 o  115.971   11.149  161.098   29.276  148.779   36.743  182.517   48.447  109.531   15.029  119.483   18.267 -9.952477 23.65468 
1 1 1  -28  -18    8 o   87.009   12.414   92.713   24.060  118.737   31.010   53.352   38.137   97.729   14.261   63.849   21.756 33.87994 26.01353 
1 1 1  -28  -18    9 o   71.024   15.971   65.490   25.372   65.490   25.372   0.0000   0.0000   71.024   15.971  ?   ?  0.000000 15.97138 
1 1 1  -28  -18   10 o   83.441   13.274   87.623   24.541  103.153   29.881   55.442   43.014   89.576   15.087   63.331   22.976 26.24511 27.48621 
1 1 1  -28  -18   11 o   54.955   21.806   36.949   40.941   0.0000   0.0000   36.949   40.941  ?   ?    54.955   21.806 0.000000 21.80567 
1 1 1  -28  -18   13 o   96.458   9.9329  114.846   21.650   0.0000   0.0000  114.846   21.650  ?   ?    96.458   9.9329 0.000000 9.932941 
1 1 1  -28  -18   14 o   21.129   9.9548 -11.3329   12.476   0.0000   0.0000 -11.3329   12.476  ?   ?    21.129   9.9548 0.000000 9.954776 
1 1 1  -28  -18   15 o   50.293   20.892   37.207   39.654   0.0000   0.0000   37.207   39.654  ?   ?    50.293   20.892 0.000000 20.89213 
1 1 1  -28  -18   16 o   91.131   10.619  107.061   21.769   0.0000   0.0000  107.061   21.769  ?   ?    91.131   10.619 0.000000 10.61897 
1 1 1  -28  -18   17 o   79.753   10.850   83.834   19.322   0.0000   0.0000   83.834   19.322  ?   ?    79.753   10.850 0.000000 10.84951 
1 1 1  -28  -18   18 f   49.161   11.359   33.394   12.544   0.0000   0.0000   33.394   12.544  ?   ?    49.161   11.359 0.000000 11.35873 
1 1 1  -28  -18   19 o   38.229   11.937   20.933   11.603   0.0000   0.0000   20.933   11.603  ?   ?    38.229   11.937 0.000000 11.93732 
1 1 1  -28  -18   20 o   66.160   9.9677   58.756   14.649   0.0000   0.0000   58.756   14.649  ?   ?    66.160   9.9677 0.000000 9.967718 
1 1 1  -28  -18   21 o   42.423   11.494   26.377   11.454   0.0000   0.0000   26.377   11.454  ?   ?    42.423   11.494 0.000000 11.49403 
1 1 1  -28  -18   22 o   31.919   11.663   14.825   11.111   0.0000   0.0000   14.825   11.111  ?   ?    31.919   11.663 0.000000 11.66264 
1 1 1  -28  -18   23 o   38.588   12.316   24.067   12.289   0.0000   0.0000   24.067   12.289  ?   ?    38.588   12.316 0.000000 12.31617 
1 1 1  -28  -18   24 o   35.919   16.334   25.479   29.420   0.0000   0.0000   25.479   29.420  ?   ?    35.919   16.334 0.000000 16.33430 
1 1 1  -28  -17    1 o  135.511   8.5176  213.867   26.326  243.667   38.896  188.673   35.763  143.633   11.920  126.065   12.541 17.56742 17.30223 
1 1 1  -28  -17    2 o  193.153   12.148  440.523   53.519  440.523   53.519   0.0000   0.0000  193.153   12.148  ?   ?  0.000000 12.14818 
1 1 1  -28  -17    3 o   52.260   18.054   31.039   26.286   31.039   26.286   0.0000   0.0000   52.260   18.054  ?   ?  0.000000 18.05371 
1 1 1  -28  -17    4 o  103.705   14.716  130.951   34.004  130.951   34.004   0.0000   0.0000  103.705   14.716  ?   ?  0.000000 14.71577 
1 1 1  -28  -17    5 o   56.796   12.726   39.707   16.158   44.545   27.361   37.116   20.023   59.755   18.275   54.669   15.350 5.085541 23.86656 
1 1 1  -28  -17    6 o  137.831   8.8127  222.622   27.700  266.131   41.904  188.855   36.915  149.234   12.359  125.258   13.047 23.97662 17.97147 
1 1 1  -28  -17    7 o  156.199   9.8939  288.054   35.246  302.232   45.518  266.823   55.699  158.587   12.624  146.312   16.917 12.27438 21.10871 
1 1 1  -28  -17    8 o   98.256   15.440  120.764   33.632  120.764   33.632   0.0000   0.0000   98.256   15.440  ?   ?  0.000000 15.44014 
1 1 1  -28  -17    9 o   49.572   16.601   30.085   22.203   22.790   26.621   46.756   40.244   46.984   17.874   61.030   22.211 -14.04662 28.50984 
1 1 1  -28  -17   10 f   82.229   13.646   84.988   24.821   79.145   30.378   96.726   43.054   77.194   17.563   82.420   22.265 -5.225990 28.35857 
1 1 1  -28  -17   11 o   50.152   20.742   22.754   38.847   0.0000   0.0000   22.754   38.847  ?   ?    50.152   20.742 0.000000 20.74196 
1 1 1  -28  -17   12 o   53.211   21.415   33.525   40.059   0.0000   0.0000   33.525   40.059  ?   ?    53.211   21.415 0.000000 21.41518 
1 1 1  -28  -17   13 o  114.296   19.383  186.866   48.975   0.0000   0.0000  186.866   48.975  ?   ?   114.296   19.383 0.000000 19.38342 
1 1 1  -28  -17   14 o   37.537   12.929   17.481   13.476   0.0000   0.0000   17.481   13.476  ?   ?    37.537   12.929 0.000000 12.92852 
1 1 1  -28  -17   15 o  108.425   8.4786  143.511   20.907   0.0000   0.0000  143.511   20.907  ?   ?   108.425   8.4786 0.000000 8.478565 
1 1 1  -28  -17   16 o   39.551   12.203   20.897   12.166   0.0000   0.0000   20.897   12.166  ?   ?    39.551   12.203 0.000000 12.20323 
1 1 1  -28  -17   17 o   71.187   11.385   67.164   17.953   0.0000   0.0000   67.164   17.953  ?   ?    71.187   11.385 0.000000 11.38478 
1 1 1  -28  -17   18 o   69.905   11.349   65.723   17.564   0.0000   0.0000   65.723   17.564  ?   ?    69.905   11.349 0.000000 11.34875 
1 1 1  -28  -17   19 o   16.734   7.9708  -8.9911   8.4311   0.0000   0.0000  -8.9911   8.4311  ?   ?    16.734   7.9708 0.000000 7.970831 
1 1 1  -28  -17   20 o  109.211   8.3614  151.544   20.774   0.0000   0.0000  151.544   20.774  ?   ?   109.211   8.3614 0.000000 8.361426 
1 1 1  -28  -17   21 o   65.480   9.9726   57.798   14.498   0.0000   0.0000   57.798   14.498  ?   ?    65.480   9.9726 0.000000 9.972640 
1 1 1  -28  -17   22 o   25.765   10.824   5.6677   10.823   0.0000   0.0000   5.6677   10.823  ?   ?    25.765   10.824 0.000000 10.82397 
1 1 1  -28  -17   23 o   36.057   12.048   20.233   11.695   0.0000   0.0000   20.233   11.695  ?   ?    36.057   12.048 0.000000 12.04761 
1 1 1  -28  -17   24 o   38.388   17.057   31.847   30.067   0.0000   0.0000   31.847   30.067  ?   ?    38.388   17.057 0.000000 17.05740 
1 1 1  -28  -16    1 o  203.938   8.5750  483.046   40.000  563.500   57.924  409.707   55.304  219.145   11.571  186.171   13.041 32.97404 17.43402 
1 1 1  -28  -16    2 o   92.283   9.4604  100.056   19.731  151.402   30.332   62.391   25.978  113.029   11.884   70.897   16.322 42.13186 20.18973 
1 1 1  -28  -16    3 o   95.912   14.471  111.488   30.829  111.488   30.829   0.0000   0.0000   95.912   14.471  ?   ?  0.000000 14.47117 
1 1 1  -28  -16    4 o  141.150   13.140  237.695   42.031  237.695   42.031   0.0000   0.0000  141.150   13.140  ?   ?  0.000000 13.14036 
1 1 1  -28  -16    5 o  106.268   14.706  137.385   34.867  137.385   34.867   0.0000   0.0000  106.268   14.706  ?   ?  0.000000 14.70621 
1 1 1  -28  -16    6 o   62.604   11.946   47.740   16.520   61.173   31.617   42.695   19.375   69.151   19.242   58.579   14.505 10.57166 24.09694 
1 1 1  -28  -16    7 o  132.743   8.9623  206.818   27.113  249.643   40.434  171.829   36.547  144.451   12.328  119.092   13.632 25.35931 18.37968 
1 1 1  -28  -16    8 o   66.395   15.629   55.875   23.391   53.539   28.353   60.853   41.393   64.404   18.329   68.288   22.662 -3.884247 29.14644 
1 1 1  -28  -16    9 o  149.698   10.028  266.057   34.214  277.671   44.087  248.470   54.250  151.312   12.830  140.057   17.261 11.25571 21.50751 
1 1 1  -28  -16   10 o  104.927   20.207  148.024   46.843   0.0000   0.0000  148.024   46.843  ?   ?   104.927   20.207 0.000000 20.20729 
1 1 1  -28  -16   11 o  162.760   9.9548  317.591   36.966  284.890   48.149  364.536   57.690  150.865   14.085  169.874   14.967 -19.00943 20.55199 
1 1 1  -28  -16   12 o   60.151   16.037   48.516   22.516   53.413   27.139   37.699   40.331   62.232   18.003   55.318   21.738 6.913551 28.22468 
1 1 1  -28  -16   13 o   35.331   16.722 -26.9037   35.950   0.0000   0.0000 -26.9037   35.950  ?   ?    35.331   16.722 0.000000 16.72162 
1 1 1  -28  -16   15 o   88.612   9.1716   96.609   18.362   0.0000   0.0000   96.609   18.362  ?   ?    88.612   9.1716 0.000000 9.171557 
1 1 1  -28  -16   16 o   73.046   9.8217   67.147   16.030   0.0000   0.0000   67.147   16.030  ?   ?    73.046   9.8217 0.000000 9.821721 
1 1 1  -28  -16   17 o   51.735   11.079   35.408   12.744   0.0000   0.0000   35.408   12.744  ?   ?    51.735   11.079 0.000000 11.07894 
1 1 1  -28  -16   18 o   63.986   11.744   55.250   16.592   0.0000   0.0000   55.250   16.592  ?   ?    63.986   11.744 0.000000 11.74432 
1 1 1  -28  -16   19 o   59.049   12.071   48.413   15.788   0.0000   0.0000   48.413   15.788  ?   ?    59.049   12.071 0.000000 12.07087 
1 1 1  -28  -16   20 o   24.411   10.238   3.7199   9.6595   0.0000   0.0000   3.7199   9.6595  ?   ?    24.411   10.238 0.000000 10.23846 
1 1 1  -28  -16   21 o   28.784   11.097   9.6696   10.353   0.0000   0.0000   9.6696   10.353  ?   ?    28.784   11.097 0.000000 11.09703 
1 1 1  -28  -16   22 o   17.063   8.0530  -6.9090   8.2300   0.0000   0.0000  -6.9090   8.2300  ?   ?    17.063   8.0530 0.000000 8.053025 
1 1 1  -28  -16   23 o   43.041   12.059   28.336   12.371   0.0000   0.0000   28.336   12.371  ?   ?    43.041   12.059 0.000000 12.05885 
1 1 1  -28  -16   24 o   23.071   10.160   1.7996   10.437   0.0000   0.0000   1.7996   10.437  ?   ?    23.071   10.160 0.000000 10.15974 
1 1 1  -28  -15    1 o   29.894   10.680   8.9435   9.2525   15.928   12.184  -0.5717   14.221   37.528   12.288   28.353   12.176 9.174744 17.29849 
1 1 1  -28  -15    2 o  254.156   9.1362  750.919   53.144  901.534   76.315  609.111   74.051  277.108   12.042  226.533   14.333 50.57536 18.72010 
1 1 1  -28  -15    3 o   50.170   12.307   30.716   14.046   22.359   23.439   35.399   17.545   46.717   16.959   53.723   14.079 -7.005798 22.04100 
1 1 1  -28  -15    4 o   54.405   17.417   35.391   24.562   35.391   24.562   0.0000   0.0000   54.405   17.417  ?   ?  0.000000 17.41697 
1 1 1  -28  -15    5 o  209.623   12.927  521.642   61.817  521.642   61.817   0.0000   0.0000  209.623   12.927  ?   ?  0.000000 12.92664 
1 1 1  -28  -15    6 o  118.101   9.1022  163.505   24.453  191.442   37.481  142.801   32.266  126.413   13.125  108.984   13.182 17.42886 18.60174 
1 1 1  -28  -15    7 o  190.335   12.887  432.439   55.899  432.439   55.899   0.0000   0.0000  190.335   12.887  ?   ?  0.000000 12.88712 
1 1 1  -28  -15    8 o   58.041   11.891   41.341   15.290   47.118   27.805   38.837   18.306   60.923   18.380   55.733   14.268 5.189983 23.26854 
1 1 1  -28  -15    9 o  153.962   16.174  294.662   56.233   0.0000   0.0000  294.662   56.233  ?   ?   153.962   16.174 0.000000 16.17362 
1 1 1  -28  -15   10 o  172.902   9.7912  354.714   38.651  330.596   50.634  388.389   59.830  164.373   13.558  177.126   14.872 -12.75253 20.12423 
1 1 1  -28  -15   11 o  103.400   11.805  130.633   27.481  103.098   34.434  178.934   45.606   88.476   17.597  117.256   17.501 -28.78038 24.81820 
1 1 1  -28  -15   12 o  130.589   10.637  206.907   31.567  197.982   40.180  221.299   51.024  125.044   14.272  129.167   17.696 -4.123192 22.73414 
1 1 1  -28  -15   13 o   82.214   19.615   96.179   36.451   0.0000   0.0000   96.179   36.451  ?   ?    82.214   19.615 0.000000 19.61512 
1 1 1  -28  -15   14 o   60.054   20.148   53.111   32.703   0.0000   0.0000   53.111   32.703  ?   ?    60.054   20.148 0.000000 20.14771 
1 1 1  -28  -15   15 o   29.370   13.955 -22.3739   25.515   0.0000   0.0000 -22.3739   25.515  ?   ?    29.370   13.955 0.000000 13.95468 
1 1 1  -28  -15   16 o   25.232   10.575   2.8548   10.293   0.0000   0.0000   2.8548   10.293  ?   ?    25.232   10.575 0.000000 10.57478 
1 1 1  -28  -15   17 f   55.626   11.243   40.635   13.843   0.0000   0.0000   40.635   13.843  ?   ?    55.626   11.243 0.000000 11.24254 
1 1 1  -28  -15   18 o   67.468   10.036   58.552   15.050   0.0000   0.0000   58.552   15.050  ?   ?    67.468   10.036 0.000000 10.03587 
1 1 1  -28  -15   19 o   88.166   10.486  101.664   20.778   0.0000   0.0000  101.664   20.778  ?   ?    88.166   10.486 0.000000 10.48555 
1 1 1  -28  -15   20 f   20.618   8.9123   0.6386   7.7159   0.0000   0.0000   0.6386   7.7159  ?   ?    20.618   8.9123 0.000000 8.912328 
1 1 1  -28  -15   21 o   31.076   11.477   12.208   10.807   0.0000   0.0000   12.208   10.807  ?   ?    31.076   11.477 0.000000 11.47694 
1 1 1  -28  -15   22 o   49.477   11.860   35.449   13.277   0.0000   0.0000   35.449   13.277  ?   ?    49.477   11.860 0.000000 11.85977 
1 1 1  -28  -15   23 o   38.328   12.045   22.154   11.794   0.0000   0.0000   22.154   11.794  ?   ?    38.328   12.045 0.000000 12.04501 
1 1 1  -28  -15   24 o   33.646   11.902   16.832   11.464   0.0000   0.0000   16.832   11.464  ?   ?    33.646   11.902 0.000000 11.90163 
1 1 1  -28  -14    1 o  264.762   12.948  824.023   78.349  824.023   78.349   0.0000   0.0000  264.762   12.948  ?   ?  0.000000 12.94781 
1 1 1  -28  -14    2 o  135.032   8.4127  211.935   25.913  242.519   38.444  186.470   35.079  143.565   11.785  125.602   12.342 17.96260 17.06463 
1 1 1  -28  -14    3 o  160.991   8.4108  301.126   30.934  346.588   45.205  261.092   42.421  171.758   11.548  148.625   12.568 23.13345 17.06791 
1 1 1  -28  -14    4 f   33.797   11.474   12.466   10.607  -4.7654   21.319   18.135   12.228   32.975   14.521   39.349   12.250 -6.374279 18.99760 
1 1 1  -28  -14    5 o  172.254   12.520  351.341   49.103  351.341   49.103   0.0000   0.0000  172.254   12.520  ?   ?  0.000000 12.52035 
1 1 1  -28  -14    6 o  125.664   13.765  189.583   39.006  189.583   39.006   0.0000   0.0000  125.664   13.765  ?   ?  0.000000 13.76495 
1 1 1  -28  -14    7 o   72.883   10.274   63.357   16.690   56.792   29.083   66.581   20.380   66.937   18.390   74.120   12.434 -7.183075 22.19866 
1 1 1  -28  -14    8 o   51.109   15.105   32.204   18.928   0.0000   0.0000   32.204   18.928  ?   ?    51.109   15.105 0.000000 15.10484 
1 1 1  -28  -14    9 o   86.499   9.6186   88.878   18.751   82.873   30.760   92.429   23.654   80.610   17.172   87.359   12.139 -6.748787 21.02896 
1 1 1  -28  -14   10 o   52.546   16.230   34.641   21.514   44.821   25.791   11.349   39.012   59.039   17.677   48.282   20.431 10.75737 27.01666 
1 1 1  -28  -14   11 o   79.511   13.709   79.151   24.086   96.819   29.494   43.778   41.733   87.289   15.297   59.816   22.463 27.47273 27.17653 
1 1 1  -28  -14   12 o   46.574   15.574   26.907   19.543   19.248   25.632   37.540   30.203   44.339   17.358   54.333   19.308 -9.993374 25.96320 
1 1 1  -28  -14   13 o   92.776   11.504  106.442   23.943  125.418   31.890   81.927   36.247   98.809   14.511   75.538   20.439 23.27110 25.06655 
1 1 1  -28  -14   14 o   97.536   17.612  130.542   37.931   0.0000   0.0000  130.542   37.931  ?   ?    97.536   17.612 0.000000 17.61185 
1 1 1  -28  -14   15 o   51.071   19.118   35.266   30.180   0.0000   0.0000   35.266   30.180  ?   ?    51.071   19.118 0.000000 19.11809 
1 1 1  -28  -14   16 o   54.652   19.560   44.810   31.050   0.0000   0.0000   44.810   31.050  ?   ?    54.652   19.560 0.000000 19.55981 
1 1 1  -28  -14   17 o   62.461   10.732   50.139   14.813   0.0000   0.0000   50.139   14.813  ?   ?    62.461   10.732 0.000000 10.73194 
1 1 1  -28  -14   18 o   38.649   11.896   19.971   11.570   0.0000   0.0000   19.971   11.570  ?   ?    38.649   11.896 0.000000 11.89570 
1 1 1  -28  -14   19 f   44.416   12.644   27.630   13.491   0.0000   0.0000   27.630   13.491  ?   ?    44.416   12.644 0.000000 12.64409 
1 1 1  -28  -14   20 o   52.022   12.364   37.982   14.527   0.0000   0.0000   37.982   14.527  ?   ?    52.022   12.364 0.000000 12.36397 
1 1 1  -28  -14   21 o   16.250   7.4902  -3.9638   6.4709   0.0000   0.0000  -3.9638   6.4709  ?   ?    16.250   7.4902 0.000000 7.490220 
1 1 1  -28  -14   22 o  118.207   8.5154  178.389   22.921   0.0000   0.0000  178.389   22.921  ?   ?   118.207   8.5154 0.000000 8.515415 
1 1 1  -28  -14   23 o   47.151   11.224   31.880   11.956   0.0000   0.0000   31.880   11.956  ?   ?    47.151   11.224 0.000000 11.22401 
1 1 1  -28  -14   24 o   57.120   11.351   47.048   14.340   0.0000   0.0000   47.048   14.340  ?   ?    57.120   11.351 0.000000 11.35146 
1 1 1  -28  -13    1 o  170.492   7.9959  336.694   31.164  323.599   43.787  350.136   44.365  166.189   11.565  172.998   11.248 -6.809418 16.13289 
1 1 1  -28  -13    2 o  141.932   7.8836  233.570   25.550  244.515   35.730  222.116   36.552  144.502   10.866  137.449   11.712 7.053726 15.97569 
1 1 1  -28  -13    3 o  137.975   8.3083  221.178   26.158  235.602   39.260  209.665   35.077  141.339   12.237  133.477   11.578 7.862640 16.84632 
1 1 1  -28  -13    4 o  108.001   8.8722  136.208   21.773  169.655   33.079  110.641   28.921  119.699   12.226   96.039   13.509 23.65966 18.22021 
1 1 1  -28  -13    5 o  102.909   14.076  127.487   32.338  127.487   32.338   0.0000   0.0000  102.909   14.076  ?   ?  0.000000 14.07626 
1 1 1  -28  -13    6 o   84.246   14.239   86.396   26.520   86.396   26.520   0.0000   0.0000   84.246   14.239  ?   ?  0.000000 14.23855 
1 1 1  -28  -13    7 o  164.718   12.945  322.943   48.490  322.943   48.490   0.0000   0.0000  164.718   12.945  ?   ?  0.000000 12.94525 
1 1 1  -28  -13    8 o  126.609   8.9503  187.877   25.810  254.123   39.840  139.964   33.882  146.141   11.997  107.369   14.106 38.77156 18.51843 
1 1 1  -28  -13    9 o   79.572   10.646   75.825   18.933   93.942   30.549   64.524   24.126   86.676   15.962   71.810   15.134 14.86531 21.99582 
1 1 1  -28  -13   10 o   85.821   11.703   89.163   22.426  106.164   31.330   71.298   32.116   92.150   15.372   73.783   18.904 18.36682 24.36482 
1 1 1  -28  -13   11 o  139.415   9.6909  230.883   30.779  211.683   41.941  253.292   45.311  130.877   14.207  143.443   13.955 -12.56586 19.91449 
1 1 1  -28  -13   12 o  110.217   10.571  146.621   26.383  131.074   35.427  165.980   39.533  101.145   15.795  114.222   15.497 -13.07656 22.12774 
1 1 1  -28  -13   13 o  100.167   11.004  122.708   24.853  142.610   33.303   97.695   37.336  106.094   14.037   83.647   19.783 22.44721 24.25700 
1 1 1  -28  -13   14 o   81.686   12.649   84.483   22.922  100.952   30.689   63.702   34.473   87.174   15.944   66.116   20.565 21.05805 26.02213 
1 1 1  -28  -13   15 o   76.790   19.326   85.932   33.990   0.0000   0.0000   85.932   33.990  ?   ?    76.790   19.326 0.000000 19.32608 
1 1 1  -28  -13   16 o   44.206   18.013   20.900   28.744   0.0000   0.0000   20.900   28.744  ?   ?    44.206   18.013 0.000000 18.01303 
1 1 1  -28  -13   17 o   69.872   10.081   61.471   15.681   0.0000   0.0000   61.471   15.681  ?   ?    69.872   10.081 0.000000 10.08095 
1 1 1  -28  -13   18 o  109.494   8.5043  147.379   21.179   0.0000   0.0000  147.379   21.179  ?   ?   109.494   8.5043 0.000000 8.504325 
1 1 1  -28  -13   19 o   59.770   10.635   46.742   14.037   0.0000   0.0000   46.742   14.037  ?   ?    59.770   10.635 0.000000 10.63455 
1 1 1  -28  -13   20 o   46.258   12.719   30.222   13.906   0.0000   0.0000   30.222   13.906  ?   ?    46.258   12.719 0.000000 12.71940 
1 1 1  -28  -13   21 o   59.309   11.959   48.539   15.698   0.0000   0.0000   48.539   15.698  ?   ?    59.309   11.959 0.000000 11.95889 
1 1 1  -28  -13   22 o   32.913   11.236   14.568   10.174   0.0000   0.0000   14.568   10.174  ?   ?    32.913   11.236 0.000000 11.23626 
1 1 1  -28  -13   23 o   97.381   8.7075  122.661   19.234   0.0000   0.0000  122.661   19.234  ?   ?    97.381   8.7075 0.000000 8.707541 
1 1 1  -28  -13   24 o   35.424   12.000   18.440   11.601   0.0000   0.0000   18.440   11.601  ?   ?    35.424   12.000 0.000000 12.00030 
1 1 1  -28  -12    1 o  296.257   9.5317  1018.43   64.650  991.413   91.347  1045.54   91.512  290.388   13.761  298.412   13.411 -8.023560 19.21551 
1 1 1  -28  -12    2 o  150.532   7.8991  262.541   27.163  260.089   38.085  265.079   38.753  149.016   11.231  150.421   11.321 -1.404816 15.94737 
1 1 1  -28  -12    3 o   51.378   9.8754   31.661   11.209   33.492   15.946   29.872   15.760   52.425   13.261   49.614   13.500 2.811077 18.92321 
1 1 1  -28  -12    4 f  335.226   14.876  1332.27  114.036  1332.27  114.036   0.0000   0.0000  335.226   14.876  ?   ?  0.000000 14.87609 
1 1 1  -28  -12    5 o   79.266   16.035   77.372   28.136   77.372   28.136   0.0000   0.0000   79.266   16.035  ?   ?  0.000000 16.03501 
1 1 1  -28  -12    6 o   33.190   14.494  -3.0701   20.847  -3.0701   20.847   0.0000   0.0000   33.190   14.494  ?   ?  0.000000 14.49444 
1 1 1  -28  -12    8 o  152.354   13.168  277.452   45.539  277.452   45.539   0.0000   0.0000  152.354   13.168  ?   ?  0.000000 13.16771 
1 1 1  -28  -12    9 o   40.323   13.279   18.781   14.220   28.111   25.790   14.705   17.045   50.197   17.841   38.834   14.401 11.36228 22.92809 
1 1 1  -28  -12   10 o  142.413   9.0074  238.472   29.256  253.576   42.679  225.083   40.183  144.958   12.980  136.505   12.998 8.453323 18.36913 
1 1 1  -28  -12   11 o   66.387   14.110   55.461   20.811   67.273   27.806   40.415   31.382   72.044   17.095   57.082   19.726 14.96196 26.10224 
1 1 1  -28  -12   12 o  112.123   10.863  151.698   27.571  177.069   38.483  124.939   39.522  119.077   14.389   97.295   18.393 21.78137 23.35245 
1 1 1  -28  -12   13 o   26.588   12.239 -10.6290   17.194  -0.7021   22.661 -24.0999   26.398   34.413   15.068   30.483   14.398 3.930595 20.84084 
1 1 1  -28  -12   14 o  139.366   9.8181  234.503   31.167  243.141   42.475  224.427   45.875  138.870   13.513  131.543   15.511 7.326233 20.57122 
1 1 1  -28  -12   15 o   91.292   18.150  116.143   36.646   0.0000   0.0000  116.143   36.646  ?   ?    91.292   18.150 0.000000 18.14965 
1 1 1  -28  -12   16 o   55.465   19.351   44.627   30.236   0.0000   0.0000   44.627   30.236  ?   ?    55.465   19.351 0.000000 19.35118 
1 1 1  -28  -12   17 o   41.645   17.372   16.208   27.585   0.0000   0.0000   16.208   27.585  ?   ?    41.645   17.372 0.000000 17.37234 
1 1 1  -28  -12   18 o  102.464   8.6569  128.999   20.144   0.0000   0.0000  128.999   20.144  ?   ?   102.464   8.6569 0.000000 8.656861 
1 1 1  -28  -12   19 o  115.494   8.4719  164.562   22.274   0.0000   0.0000  164.562   22.274  ?   ?   115.494   8.4719 0.000000 8.471858 
1 1 1  -28  -12   20 o   27.535   10.971   6.9171   10.404   0.0000   0.0000   6.9171   10.404  ?   ?    27.535   10.971 0.000000 10.97057 
1 1 1  -28  -12   21 f   59.411   11.899   48.255   15.641   0.0000   0.0000   48.255   15.641  ?   ?    59.411   11.899 0.000000 11.89936 
1 1 1  -28  -12   22 o   40.767   12.601   23.873   12.966   0.0000   0.0000   23.873   12.966  ?   ?    40.767   12.601 0.000000 12.60149 
1 1 1  -28  -12   23 o   25.016   10.416   4.6628   9.8880   0.0000   0.0000   4.6628   9.8880  ?   ?    25.016   10.416 0.000000 10.41558 
1 1 1  -28  -11    1 o  168.639   7.9888  329.161   30.797  303.812   43.294  355.124   43.816  161.069   11.807  174.435   11.013 -13.36626 16.14643 
1 1 1  -28  -11    2 o  149.961   7.8179  260.402   26.783  281.650   38.004  239.435   37.752  155.295   10.741  142.892   11.625 12.40254 15.82784 
1 1 1  -28  -11    3 o  280.375   13.329  923.851   85.428  923.851   85.428   0.0000   0.0000  280.375   13.329  ?   ?  0.000000 13.32934 
1 1 1  -28  -11    4 o   71.368   10.338   60.417   16.422   61.544   30.715   59.966   19.432   70.329   18.721   70.591   12.464 -0.2626953 22.49064 
1 1 1  -28  -11    5 o  204.390   8.6807  485.107   40.581  559.439   58.764  417.342   56.109  218.356   11.783  187.981   13.102 30.37498 17.62134 
1 1 1  -28  -11    6 o   55.033   14.526   37.195   18.592   0.0000   0.0000   37.195   18.592  ?   ?    55.033   14.526 0.000000 14.52647 
1 1 1  -28  -11    7 o  109.869   13.905  145.047   34.240  145.047   34.240   0.0000   0.0000  109.869   13.905  ?   ?  0.000000 13.90546 
1 1 1  -28  -11    8 o   78.077   16.619   76.109   28.832   76.109   28.832   0.0000   0.0000   78.077   16.619  ?   ?  0.000000 16.61904 
1 1 1  -28  -11    9 o   84.031   9.5630   83.572   18.094   65.989   30.472   93.149   22.489   71.881   18.412   88.223   11.385 -16.34206 21.64757 
1 1 1  -28  -11   10 o   64.468   12.395   50.999   17.653   38.692   27.946   59.171   22.773   56.229   18.619   68.741   14.883 -12.51248 23.83625 
1 1 1  -28  -11   11 o   83.216   10.707   83.298   19.953   82.245   30.384   84.096   26.457   80.005   17.086   82.055   14.600 -2.049957 22.47400 
1 1 1  -28  -11   12 o  208.321   9.2975  513.654   44.290  493.603   60.819  536.294   64.624  200.951   13.277  209.225   13.546 -8.274063 18.96770 
1 1 1  -28  -11   13 o   48.182   15.738   29.161   19.993   19.660   26.926   40.837   29.848   45.146   17.755   56.072   19.243 -10.92597 26.18288 
1 1 1  -28  -11   14 o   23.533   11.213 -19.2037   16.707 -51.7621   22.328   22.215   25.183   22.286   11.091   45.240   17.342 -22.95330 20.58507 
1 1 1  -28  -11   15 o  152.090   9.7107  280.009   33.680  291.525   46.440  267.231   48.919  151.537   13.510  143.343   15.114 8.193619 20.27182 
1 1 1  -28  -11   16 o   72.690   19.289   77.543   32.670   0.0000   0.0000   77.543   32.670  ?   ?    72.690   19.289 0.000000 19.28872 
1 1 1  -28  -11   17 o   43.157   17.623   19.389   27.582   0.0000   0.0000   19.389   27.582  ?   ?    43.157   17.623 0.000000 17.62252 
1 1 1  -28  -11   18 o   54.219   19.230   45.290   29.946   0.0000   0.0000   45.290   29.946  ?   ?    54.219   19.230 0.000000 19.22992 
1 1 1  -28  -11   19 f   19.717   9.1345  -6.5383   9.8047   0.0000   0.0000  -6.5383   9.8047  ?   ?    19.717   9.1345 0.000000 9.134467 
1 1 1  -28  -11   20 o   82.097   9.2112   84.891   17.037   0.0000   0.0000   84.891   17.037  ?   ?    82.097   9.2112 0.000000 9.211153 
1 1 1  -28  -11   21 o   79.335   9.2375   79.812   16.487   0.0000   0.0000   79.812   16.487  ?   ?    79.335   9.2375 0.000000 9.237510 
1 1 1  -28  -11   22 o  112.472   9.8899  163.777   25.240   0.0000   0.0000  163.777   25.240  ?   ?   112.472   9.8899 0.000000 9.889852 
1 1 1  -28  -11   24 o   12.948   6.4043 -14.5014   7.0197   0.0000   0.0000 -14.5014   7.0197  ?   ?    12.948   6.4043 0.000000 6.404348 
1 1 1  -28  -10    1 o  217.678   12.058  553.660   59.938   0.0000   0.0000  553.660   59.938  ?   ?   217.678   12.058 0.000000 12.05836 
1 1 1  -28  -10    2 o  237.191   12.415  658.282   67.273  658.282   67.273   0.0000   0.0000  237.191   12.415  ?   ?  0.000000 12.41531 
1 1 1  -28  -10    3 o  162.151   7.9957  304.486   29.630  242.827   41.244  370.253   42.595  143.606   12.658  178.223   10.472 -34.61705 16.42770 
1 1 1  -28  -10    4 o   91.822   8.1823   98.251   17.043  105.045   23.643   90.901   24.591   94.335   11.148   87.285   12.658 7.049835 16.86749 
1 1 1  -28  -10    6 o  352.669   10.670  1452.23   86.164  1580.80  122.660  1326.99  121.065  364.999   14.689  333.407   15.885 31.59232 21.63609 
1 1 1  -28  -10    7 o  198.872   12.685  467.205   57.530  467.205   57.530   0.0000   0.0000  198.872   12.685  ?   ?  0.000000 12.68498 
1 1 1  -28  -10    8 o   35.034   14.990   0.6377   21.409   0.6377   21.409   0.0000   0.0000   35.034   14.990  ?   ?  0.000000 14.99000 
1 1 1  -28  -10    9 o  218.011   13.194  566.667   65.632  566.667   65.632   0.0000   0.0000  218.011   13.194  ?   ?  0.000000 13.19403 
1 1 1  -28  -10   10 o  104.245   13.133  131.544   30.689   0.0000   0.0000  131.544   30.689  ?   ?   104.245   13.133 0.000000 13.13262 
1 1 1  -28  -10   11 o  200.564   8.9244  472.447   40.930  509.701   58.192  435.973   57.579  206.084   12.374  189.876   13.312 16.20811 18.17551 
1 1 1  -28  -10   12 o  116.728   10.090  162.625   26.735  153.735   36.425  173.007   39.363  111.097   14.660  117.782   14.912 -6.685310 20.91115 
1 1 1  -28  -10   13 o  112.623   10.522  152.909   26.852  146.372   37.124  160.081   38.886  107.176   15.564  112.167   15.540 -4.990730 21.99376 
1 1 1  -28  -10   14 o   88.793   11.078   96.638   22.060   70.534   31.663  121.260   30.752   71.422   19.006   97.758   14.132 -26.33600 23.68415 
1 1 1  -28  -10   15 f   34.465   14.075   8.2725   17.597   27.304   23.426 -16.3737   26.659   47.020   16.969   32.159   14.955 14.86042 22.61883 
1 1 1  -28  -10   16 o  113.745   10.782  159.849   27.779  157.823   39.204  161.892   39.368  108.309   16.294  109.892   16.105 -1.583664 22.90966 
1 1 1  -28  -10   17 o   33.550   11.496   13.448   10.651   0.0000   0.0000   13.448   10.651  ?   ?    33.550   11.496 0.000000 11.49579 
1 1 1  -28  -10   18 o   62.968   19.525   61.938   31.099   0.0000   0.0000   61.938   31.099  ?   ?    62.968   19.525 0.000000 19.52458 
1 1 1  -28  -10   19 o   45.116   18.110   26.686   28.566   0.0000   0.0000   26.686   28.566  ?   ?    45.116   18.110 0.000000 18.10952 
1 1 1  -28  -10   20 o   61.280   10.548   48.731   14.284   0.0000   0.0000   48.731   14.284  ?   ?    61.280   10.548 0.000000 10.54827 
1 1 1  -28  -10   21 o   91.497   10.410  107.976   21.448   0.0000   0.0000  107.976   21.448  ?   ?    91.497   10.410 0.000000 10.41042 
1 1 1  -28  -10   23 o   58.365   11.895   47.615   15.375   0.0000   0.0000   47.615   15.375  ?   ?    58.365   11.895 0.000000 11.89531 
1 1 1  -28  -10   24 o   25.987   10.120   7.1227   8.6765   0.0000   0.0000   7.1227   8.6765  ?   ?    25.987   10.120 0.000000 10.12021 
1 1 1  -28   -9    2 o  182.892   11.481  390.572   47.893   0.0000   0.0000  390.572   47.893  ?   ?   182.892   11.481 0.000000 11.48077 
1 1 1  -28   -9    3 o  164.846   8.0484  314.602   30.323  278.248   42.532  352.183   43.243  154.008   12.145  173.734   10.913 -19.72548 16.32763 
1 1 1  -28   -9    4 f  320.814   14.304  1212.57  104.934   0.0000   0.0000  1212.57  104.934  ?   ?   320.814   14.304 0.000000 14.30400 
1 1 1  -28   -9    5 f  280.731   9.4018  915.273   60.421  887.821   85.331  942.877   85.567  274.537   13.601  283.150   13.219 -8.612122 18.96609 
1 1 1  -28   -9    6 o   86.687   9.5566   88.319   18.677  110.542   29.145   72.834   24.328   96.009   13.624   77.431   14.230 18.57860 19.70018 
1 1 1  -28   -9    7 o  119.409   8.6994  166.245   23.650  163.857   35.610  168.130   31.635  117.169   13.504  119.278   11.720 -2.109344 17.88112 
1 1 1  -28   -9    8 o  269.163   13.715  860.288   84.350  860.288   84.350   0.0000   0.0000  269.163   13.715  ?   ?  0.000000 13.71530 
1 1 1  -28   -9    9 o   90.134   15.179   99.723   30.251   99.723   30.251   0.0000   0.0000   90.134   15.179  ?   ?  0.000000 15.17914 
1 1 1  -28   -9   10 o   71.971   17.806   66.084   29.216   66.084   29.216   0.0000   0.0000   71.971   17.806  ?   ?  0.000000 17.80640 
1 1 1  -28   -9   11 o  194.102   12.657  452.450   56.013   0.0000   0.0000  452.450   56.013  ?   ?   194.102   12.657 0.000000 12.65700 
1 1 1  -28   -9   12 o   36.981   13.095   14.874   13.882   15.911   21.018   14.072   18.487   41.222   15.832   38.890   14.871 2.331554 21.72079 
1 1 1  -28   -9   13 o   70.442   12.787   61.934   19.889   62.136   25.620   61.628   31.554   68.943   16.442   67.491   19.378 1.452454 25.41326 
1 1 1  -28   -9   14 o   45.415   14.571   25.823   17.183   14.432   25.085   35.893   23.585   41.892   16.916   52.608   17.087 -10.71563 24.04435 
1 1 1  -28   -9   15 o   55.590   15.673   41.155   20.830   32.517   29.808   49.398   29.119   51.149   19.029   59.682   18.948 -8.532097 26.85424 
1 1 1  -28   -9   16 o   84.088   12.678   89.976   23.680   97.146   33.618   82.916   33.361   83.393   18.106   76.009   19.156 7.384018 26.35826 
1 1 1  -28   -9   17 o   70.453   19.722   74.260   33.105   74.260   33.105   0.0000   0.0000   70.453   19.722  ?   ?  0.000000 19.72177 
1 1 1  -28   -9   18 o   39.884   16.834   12.735   26.378   0.0000   0.0000   12.735   26.378  ?   ?    39.884   16.834 0.000000 16.83448 
1 1 1  -28   -9   19 o   51.999   19.149   41.277   30.047   0.0000   0.0000   41.277   30.047  ?   ?    51.999   19.149 0.000000 19.14893 
1 1 1  -28   -9   20 o   43.172   12.064   25.166   12.400   0.0000   0.0000   25.166   12.400  ?   ?    43.172   12.064 0.000000 12.06433 
1 1 1  -28   -9   21 o   68.804   20.206   80.916   33.959   0.0000   0.0000   80.916   33.959  ?   ?    68.804   20.206 0.000000 20.20562 
1 1 1  -28   -9   22 o   42.028   12.462   24.690   12.866   0.0000   0.0000   24.690   12.866  ?   ?    42.028   12.462 0.000000 12.46162 
1 1 1  -28   -9   23 o   36.210   12.172   18.115   11.936   0.0000   0.0000   18.115   11.936  ?   ?    36.210   12.172 0.000000 12.17245 
1 1 1  -28   -9   24 o   62.287   11.300   53.364   15.541   0.0000   0.0000   53.364   15.541  ?   ?    62.287   11.300 0.000000 11.30012 
1 1 1  -28   -8    1 o  249.859   12.540  729.026   71.598   0.0000   0.0000  729.026   71.598  ?   ?   249.859   12.540 0.000000 12.53992 
1 1 1  -28   -8    2 o  152.102   11.123  270.112   38.516   0.0000   0.0000  270.112   38.516  ?   ?   152.102   11.123 0.000000 11.12303 
1 1 1  -28   -8    3 o   53.676   13.262   34.995   16.222   0.0000   0.0000   34.995   16.222  ?   ?    53.676   13.262 0.000000 13.26162 
1 1 1  -28   -8    4 o  173.618   8.1094  349.021   32.187  334.337   45.300  363.993   45.742  168.977   11.768  176.467   11.368 -7.489456 16.36161 
1 1 1  -28   -8    5 o  139.650   7.8752  226.063   25.110  198.578   35.547  253.437   35.474  129.852   12.080  147.251   10.579 -17.39922 16.05763 
1 1 1  -28   -8    6 o  229.575   13.475  621.803   70.605  621.803   70.605   0.0000   0.0000  229.575   13.475  ?   ?  0.000000 13.47483 
1 1 1  -28   -8    7 o   58.105   12.389   41.038   15.999   22.944   24.735   54.053   20.978   47.673   17.404   66.466   14.199 -18.79253 22.46098 
1 1 1  -28   -8    8 o  112.546   12.609  150.850   31.974   0.0000   0.0000  150.850   31.974  ?   ?   112.546   12.609 0.000000 12.60912 
1 1 1  -28   -8    9 o  130.706   13.085  204.147   38.680  204.147   38.680   0.0000   0.0000  130.706   13.085  ?   ?  0.000000 13.08477 
1 1 1  -28   -8   10 o  235.156   13.216  660.606   70.960  660.606   70.960   0.0000   0.0000  235.156   13.216  ?   ?  0.000000 13.21637 
1 1 1  -28   -8   11 o   42.287   13.415   21.323   14.597   22.563   22.083   20.362   19.453   45.651   16.476   43.317   15.484 2.333866 22.61025 
1 1 1  -28   -8   12 o   53.645   13.265   36.097   16.220   41.289   26.030   32.802   20.739   56.948   17.894   51.259   15.952 5.688801 23.97206 
1 1 1  -28   -8   13 o   77.866   10.522   73.441   18.302   78.712   27.009   68.967   24.886   78.357   15.585   73.366   15.293 4.990562 21.83496 
1 1 1  -28   -8   14 o   47.666   14.488   28.858   17.231   39.845   21.452   8.8825   28.927   55.201   16.017   41.718   17.620 13.48326 23.81182 
1 1 1  -28   -8   15 o   50.679   15.219   33.554   19.096   28.909   26.066   38.936   28.055   48.759   17.855   54.255   18.655 -5.495850 25.82304 
1 1 1  -28   -8   16 o   39.436   15.026   16.519   18.834   0.7615   26.968   31.521   26.314   37.089   16.332   49.603   17.974 -12.51419 24.28563 
1 1 1  -28   -8   17 o   55.155   14.285   40.779   18.205   53.969   26.692   29.305   24.894   61.446   17.877   47.651   17.449 13.79500 24.98133 
1 1 1  -28   -8   18 f   98.339   17.181  136.307   37.322   0.0000   0.0000  136.307   37.322  ?   ?    98.339   17.181 0.000000 17.18064 
1 1 1  -28   -8   19 f   41.099   17.137   16.535   26.827   0.0000   0.0000   16.535   26.827  ?   ?    41.099   17.137 0.000000 17.13735 
1 1 1  -28   -8   22 o   27.723   11.082   6.9652   10.652   0.0000   0.0000   6.9652   10.652  ?   ?    27.723   11.082 0.000000 11.08203 
1 1 1  -28   -8   23 o   47.881   11.304   31.450   12.208   0.0000   0.0000   31.450   12.208  ?   ?    47.881   11.304 0.000000 11.30439 
1 1 1  -28   -8   24 o   25.625   10.564   5.0486   10.033   0.0000   0.0000   5.0486   10.033  ?   ?    25.625   10.564 0.000000 10.56398 
1 1 1  -28   -7    1 o  166.509   11.179  323.164   42.424   0.0000   0.0000  323.164   42.424  ?   ?   166.509   11.179 0.000000 11.17899 
1 1 1  -28   -7    2 o   32.341   12.046   9.3528   11.950   0.0000   0.0000   9.3528   11.950  ?   ?    32.341   12.046 0.000000 12.04558 
1 1 1  -28   -7    3 f  236.464   12.392  653.464   66.938   0.0000   0.0000  653.464   66.938  ?   ?   236.464   12.392 0.000000 12.39165 
1 1 1  -28   -7    4 o   62.108   9.4368   45.658   13.014   32.691   17.713   60.866   19.183   51.976   14.380   71.306   12.172 -19.33046 18.83997 
1 1 1  -28   -7    5 o   69.148   8.6444   56.161   13.405   79.655   19.116   33.435   18.801   82.178   10.378   52.563   14.915 29.61502 18.17022 
1 1 1  -28   -7    6 o  144.840   8.1806  243.438   27.052  220.707   37.313  268.626   39.278  136.910   12.010  151.326   11.406 -14.41579 16.56333 
1 1 1  -28   -7    7 o  148.131   8.9882  255.417   30.379  249.242   46.430  260.040   40.171  144.696   14.179  148.631   11.889 -3.935181 18.50365 
1 1 1  -28   -7    8 o  218.542   8.9415  555.646   44.702  603.974   64.036  509.711   62.431  226.350   12.388  207.495   13.193 18.85426 18.09762 
1 1 1  -28   -7    9 o   87.502   14.509   93.357   28.084   93.357   28.084   0.0000   0.0000   87.502   14.509  ?   ?  0.000000 14.50856 
1 1 1  -28   -7   10 o  139.930   12.635  233.941   40.093  233.941   40.093   0.0000   0.0000  139.930   12.635  ?   ?  0.000000 12.63452 
1 1 1  -28   -7   11 o  105.957   14.390  137.557   34.050  137.557   34.050   0.0000   0.0000  105.957   14.390  ?   ?  0.000000 14.38970 
1 1 1  -28   -7   12 o  118.651   9.0647  166.286   24.469  170.454   35.656  162.576   33.642  118.128   13.404  115.588   12.916 2.539734 18.61429 
1 1 1  -28   -7   13 o  106.828   9.5219  135.979   23.075  130.048   34.538  140.761   31.012  101.523   15.316  107.068   12.894 -5.545586 20.02089 
1 1 1  -28   -7   14 o  146.648   9.3909  256.339   31.405  262.091   42.411  249.357   46.727  145.936   12.807  140.834   14.689 5.101776 19.48786 
1 1 1  -28   -7   15 o   73.841   12.419   68.442   20.278  107.218   26.350   12.127   31.755   92.569   12.756   43.876   18.492 48.69298 22.46500 
1 1 1  -28   -7   16 o   19.375   9.4640 -24.0770   13.850 -32.0452   20.347 -17.1970   18.907   23.822   11.600   25.973   12.242 -2.150562 16.86507 
1 1 1  -28   -7   17 o   99.389   11.130  122.999   24.924  124.644   33.736  121.022   36.982   96.412   15.812   93.047   17.989 3.365273 23.94982 
1 1 1  -28   -7   18 o  102.090   11.355  131.437   26.125   87.247   37.076  175.012   36.817   74.876   20.838  115.094   14.259 -40.21779 25.24979 
1 1 1  -28   -7   19 o   45.613   11.611   27.350   12.171   0.0000   0.0000   27.350   12.171  ?   ?    45.613   11.611 0.000000 11.61105 
1 1 1  -28   -7   21 o   64.019   19.941   68.250   32.399   0.0000   0.0000   68.250   32.399  ?   ?    64.019   19.941 0.000000 19.94092 
1 1 1  -28   -7   22 o   37.545   11.727   18.948   11.198   0.0000   0.0000   18.948   11.198  ?   ?    37.545   11.727 0.000000 11.72750 
1 1 1  -28   -7   23 o   37.374   11.993   19.154   11.641   0.0000   0.0000   19.154   11.641  ?   ?    37.374   11.993 0.000000 11.99314 
1 1 1  -28   -7   24 o   42.948   11.520   25.646   11.576   0.0000   0.0000   25.646   11.576  ?   ?    42.948   11.520 0.000000 11.52030 
1 1 1  -28   -6    1 o   56.394   12.597   38.436   15.874   0.0000   0.0000   38.436   15.874  ?   ?    56.394   12.597 0.000000 12.59679 
1 1 1  -28   -6    2 o  206.111   11.768  495.289   55.375   0.0000   0.0000  495.289   55.375  ?   ?   206.111   11.768 0.000000 11.76848 
1 1 1  -28   -6    3 o  122.297   11.458  175.299   31.750   0.0000   0.0000  175.299   31.750  ?   ?   122.297   11.458 0.000000 11.45828 
1 1 1  -28   -6    4 o  138.385   7.9429  221.801   25.092  209.173   35.263  234.754   35.713  133.578   11.631  141.705   11.082 -8.127289 16.06539 
1 1 1  -28   -6    5 o  102.272   8.1132  121.605   18.866  109.504   26.266  134.500   27.115   96.139   12.192  106.936   11.228 -10.79608 16.57426 
1 1 1  -28   -6    6 o  159.683   8.2230  295.675   30.000  276.028   41.579  317.009   43.328  153.294   11.926  164.453   11.566 -11.15945 16.61337 
1 1 1  -28   -6    7 o   97.326   9.8959  111.184   21.773   80.954   35.657  129.155   27.493   80.346   19.548  104.522   11.673 -24.17628 22.76814 
1 1 1  -28   -6    8 o   48.965   13.478   29.188   15.606   41.779   24.580   20.685   20.199   58.375   17.203   44.354   15.787 14.02140 23.34889 
1 1 1  -28   -6    9 o  150.814   8.7545  265.239   30.137  273.195   43.994  258.205   41.368  151.631   12.775  147.559   12.342 4.071976 17.76317 
1 1 1  -28   -6   10 o   30.114   13.319  -4.6564   18.124  -4.6564   18.124   0.0000   0.0000   30.114   13.319  ?   ?  0.000000 13.31943 
1 1 1  -28   -6   11 o   54.068   16.508   36.278   22.337   36.278   22.337   0.0000   0.0000   54.068   16.508  ?   ?  0.000000 16.50776 
1 1 1  -28   -6   12 o  117.900   14.190  170.833   37.582  170.833   37.582   0.0000   0.0000  117.900   14.190  ?   ?  0.000000 14.18984 
1 1 1  -28   -6   13 o  121.967   9.0485  176.214   25.120  213.383   36.452  142.600   34.665  132.642   12.122  106.955   14.512 25.68681 18.90855 
1 1 1  -28   -6   14 o   51.051   12.944   33.039   15.168   50.514   22.755   19.065   20.348   62.168   15.904   42.247   15.721 19.92131 22.36265 
1 1 1  -28   -6   15 o   75.403   12.053   70.852   20.133   80.854   25.750   55.123   32.292   79.203   14.724   63.026   19.947 16.17712 24.79275 
1 1 1  -28   -6   16 f  142.574   9.8323  245.745   31.939  248.376   43.948  242.799   46.498  139.833   13.893  137.128   15.038 2.705322 20.47330 
1 1 1  -28   -6   17 o   93.579   11.433  109.419   24.019  115.662   32.535  101.940   35.609   92.955   15.835   84.631   18.838 8.323723 24.60951 
1 1 1  -28   -6   18 o   51.077   15.256   35.709   19.227   65.599   25.671  -2.4856   29.018   68.394   16.553   36.598   16.472 31.79654 23.35234 
1 1 1  -28   -6   19 o   59.583   18.502   53.515   27.915   53.515   27.915   0.0000   0.0000   59.583   18.502  ?   ?  0.000000 18.50182 
1 1 1  -28   -6   20 o   52.265   10.920   35.435   12.662   0.0000   0.0000   35.435   12.662  ?   ?    52.265   10.920 0.000000 10.92015 
1 1 1  -28   -6   21 o   64.681   20.220   69.563   33.280   0.0000   0.0000   69.563   33.280  ?   ?    64.681   20.220 0.000000 20.21988 
1 1 1  -28   -6   22 o   76.756   20.386  100.421   36.473   0.0000   0.0000  100.421   36.473  ?   ?    76.756   20.386 0.000000 20.38612 
1 1 1  -28   -6   23 o   66.398   10.114   57.358   14.909   0.0000   0.0000   57.358   14.909  ?   ?    66.398   10.114 0.000000 10.11360 
1 1 1  -28   -6   24 o   16.306   7.7144  -7.5627   7.6381   0.0000   0.0000  -7.5627   7.6381  ?   ?    16.306   7.7144 0.000000 7.714437 
1 1 1  -28   -5    1 o  173.441   11.325  350.391   44.780   0.0000   0.0000  350.391   44.780  ?   ?   173.441   11.325 0.000000 11.32450 
1 1 1  -28   -5    2 o  135.489   11.205  214.402   34.491   0.0000   0.0000  214.402   34.491  ?   ?   135.489   11.205 0.000000 11.20483 
1 1 1  -28   -5    3 o   66.312   13.490   53.138   19.808   0.0000   0.0000   53.138   19.808  ?   ?    66.312   13.490 0.000000 13.49012 
1 1 1  -28   -5    4 o  155.837   11.738  284.155   41.625   0.0000   0.0000  284.155   41.625  ?   ?   155.837   11.738 0.000000 11.73795 
1 1 1  -28   -5    5 o   77.135   9.0784   69.796   15.746   59.613   20.938   83.052   23.890   70.234   13.495   83.368   12.918 -13.13329 18.68067 
1 1 1  -28   -5    6 o  115.573   12.244  157.713   31.946   0.0000   0.0000  157.713   31.946  ?   ?   115.573   12.244 0.000000 12.24372 
1 1 1  -28   -5    7 o   78.526   9.9569   72.755   17.522   91.790   25.195   54.925   24.384   87.593   12.936   66.734   16.121 20.85944 20.66939 
1 1 1  -28   -5    8 o  129.556   8.9154  195.723   26.317  206.921   39.041  186.398   35.629  131.971   13.076  125.366   12.566 6.604828 18.13588 
1 1 1  -28   -5    9 o   48.695   16.299   27.269   21.405   27.269   21.405   0.0000   0.0000   48.695   16.299  ?   ?  0.000000 16.29944 
1 1 1  -28   -5   10 o   37.902   12.950   15.883   13.514   12.699   20.295   18.419   18.114   39.693   15.472   41.790   14.942 -2.097187 21.50925 
1 1 1  -28   -5   11 o   96.748   13.812  114.250   29.764  114.250   29.764   0.0000   0.0000   96.748   13.812  ?   ?  0.000000 13.81155 
1 1 1  -28   -5   12 o  210.068   13.097  533.042   62.757  533.042   62.757   0.0000   0.0000  210.068   13.097  ?   ?  0.000000 13.09696 
1 1 1  -28   -5   13 f   26.595   11.363   0.5467   12.270  -0.7233   19.184   1.4257   15.961   32.194   13.984   30.465   12.986 1.729439 19.08372 
1 1 1  -28   -5   14 f   45.917   13.141   26.525   14.534  -2.9689   24.158   43.258   18.196   34.865   15.401   58.221   13.838 -23.35677 20.70454 
1 1 1  -28   -5   15 o  125.979   9.0179  189.397   25.872  216.227   37.293  164.506   35.921  132.372   12.435  114.256   14.007 18.11602 18.73045 
1 1 1  -28   -5   16 o  129.264   9.7701  201.807   28.737  199.748   38.454  204.411   43.248  125.727   13.556  125.629   15.334 0.9790039E-01 20.46709 
1 1 1  -28   -5   17 o   57.846   15.539   45.321   21.042   56.937   29.719   33.645   29.798   62.925   19.007   50.965   19.013 11.96008 26.88393 
1 1 1  -28   -5   18 o   57.346   14.982   44.838   19.909   46.347   26.748   42.964   29.811   56.750   18.176   54.711   19.206 2.039516 26.44301 
1 1 1  -28   -5   20 o   34.163   15.839 -10.5800   29.559   0.0000   0.0000 -10.5800   29.559  ?   ?    34.163   15.839 0.000000 15.83887 
1 1 1  -28   -5   21 o   62.287   20.113   63.812   32.706   0.0000   0.0000   63.812   32.706  ?   ?    62.287   20.113 0.000000 20.11321 
1 1 1  -28   -5   22 o   51.437   19.363   43.385   31.050   0.0000   0.0000   43.385   31.050  ?   ?    51.437   19.363 0.000000 19.36295 
1 1 1  -28   -5   23 o   42.850   11.651   25.132   11.744   0.0000   0.0000   25.132   11.744  ?   ?    42.850   11.651 0.000000 11.65136 
1 1 1  -28   -5   24 o   78.931   8.7255   78.476   15.525   0.0000   0.0000   78.476   15.525  ?   ?    78.931   8.7255 0.000000 8.725479 
1 1 1  -28   -4    1 o  164.669   11.064  315.654   41.522   0.0000   0.0000  315.654   41.522  ?   ?   164.669   11.064 0.000000 11.06359 
1 1 1  -28   -4    2 o  102.630   10.996  123.468   25.469   0.0000   0.0000  123.468   25.469  ?   ?   102.630   10.996 0.000000 10.99642 
1 1 1  -28   -4    3 o  270.496   12.984  854.941   80.280   0.0000   0.0000  854.941   80.280  ?   ?   270.496   12.984 0.000000 12.98423 
1 1 1  -28   -4    4 o  209.789   12.062  514.098   57.765   0.0000   0.0000  514.098   57.765  ?   ?   209.789   12.062 0.000000 12.06184 
1 1 1  -28   -4    5 o  174.574   11.713  356.518   46.606   0.0000   0.0000  356.518   46.606  ?   ?   174.574   11.713 0.000000 11.71339 
1 1 1  -28   -4    6 o   52.385   11.830   33.245   13.870   48.743   19.805   18.325   19.431   63.242   14.028   42.767   15.452 20.47494 20.87002 
1 1 1  -28   -4    7 o  102.406   8.6828  122.302   20.192  119.998   29.676  124.288   27.553  100.310   13.227  102.470   11.954 -2.160149 17.82833 
1 1 1  -28   -4    8 o  221.780   13.123  580.974   66.423  580.974   66.423   0.0000   0.0000  221.780   13.123  ?   ?  0.000000 13.12338 
1 1 1  -28   -4    9 o  119.419   9.1192  166.821   24.776  202.572   37.099  138.039   33.287  130.557   12.550  107.107   13.883 23.45032 18.71491 
1 1 1  -28   -4   10 o   29.313   11.460   6.3389   11.159   3.3369   19.168   7.8782   13.726   34.356   14.417   32.460   12.703 1.896423 19.21507 
1 1 1  -28   -4   11 o   90.124   14.333   99.817   28.621   99.817   28.621   0.0000   0.0000   90.124   14.333  ?   ?  0.000000 14.33257 
1 1 1  -28   -4   12 o   67.360   17.178   58.501   26.604   58.501   26.604   0.0000   0.0000   67.360   17.178  ?   ?  0.000000 17.17767 
1 1 1  -28   -4   13 o   96.195   15.045  116.089   32.090  116.089   32.090   0.0000   0.0000   96.195   15.045  ?   ?  0.000000 15.04453 
1 1 1  -28   -4   14 o  106.315   9.5032  135.021   22.917  141.623   34.366  129.733   30.754  106.195   14.494  102.185   13.455 4.010193 19.77699 
1 1 1  -28   -4   15 o   81.812   10.134   81.230   18.601   82.672   27.339   79.986   25.381   79.779   15.507   78.979   14.554 0.8003693 21.26719 
1 1 1  -28   -4   16 f  118.872   9.9245  170.924   26.798  170.850   35.831  171.017   40.371  116.174   13.718  114.550   15.793 1.623772 20.91937 
1 1 1  -28   -4   17 o   94.291   11.728  111.205   24.804  104.258   34.549  118.595   35.632   86.650   17.982   93.144   17.325 -6.493835 24.97027 
1 1 1  -28   -4   18 o   28.598   13.535 -20.4366   23.558 -20.4366   23.558   0.0000   0.0000   28.598   13.535  ?   ?  0.000000 13.53539 
1 1 1  -28   -4   19 o   57.783   15.048   46.119   20.128   37.894   27.060   56.307   30.115   51.599   18.282   60.985   19.258 -9.385563 26.55374 
1 1 1  -28   -4   20 o   47.983   18.667   30.840   29.495   0.0000   0.0000   30.840   29.495  ?   ?    47.983   18.667 0.000000 18.66690 
1 1 1  -28   -4   21 o   89.604   8.7541   98.868   17.753   0.0000   0.0000   98.868   17.753  ?   ?    89.604   8.7541 0.000000 8.754068 
1 1 1  -28   -4   23 o   54.020   17.424   46.774   24.550   0.0000   0.0000   46.774   24.550  ?   ?    54.020   17.424 0.000000 17.42434 
1 1 1  -28   -4   24 o   44.299   16.619   29.268   22.832   0.0000   0.0000   29.268   22.832  ?   ?    44.299   16.619 0.000000 16.61940 
1 1 1  -28   -3    1 o  351.677   14.775  1447.67  118.854   0.0000   0.0000  1447.67  118.854  ?   ?   351.677   14.775 0.000000 14.77540 
1 1 1  -28   -3    2 o  176.260   11.437  361.941   45.964   0.0000   0.0000  361.941   45.964  ?   ?   176.260   11.437 0.000000 11.43705 
1 1 1  -28   -3    3 o  276.829   13.180  895.555   83.399   0.0000   0.0000  895.555   83.399  ?   ?   276.829   13.180 0.000000 13.17953 
1 1 1  -28   -3    4 o  220.179   12.182  566.184   61.248   0.0000   0.0000  566.184   61.248  ?   ?   220.179   12.182 0.000000 12.18178 
1 1 1  -28   -3    5 o  164.924   11.612  318.158   43.622   0.0000   0.0000  318.158   43.622  ?   ?   164.924   11.612 0.000000 11.61187 
1 1 1  -28   -3    6 o  210.753   8.5894  514.596   41.412  514.395   58.891  514.792   58.244  209.542   12.314  209.676   12.170 -0.1336365 17.31275 
1 1 1  -28   -3    7 o  224.934   8.9018  587.190   45.811  644.347   65.971  533.960   63.664  234.339   12.324  212.940   13.105 21.39932 17.98954 
1 1 1  -28   -3    8 o   36.989   12.488   15.083   12.562   7.0089   18.798   21.599   16.887   36.015   14.607   43.630   14.474 -7.614403 20.56371 
1 1 1  -28   -3    9 o  248.955   9.3313  722.479   53.161  784.312   76.309  664.172   74.101  257.426   12.973  236.389   13.733 21.03673 18.89156 
1 1 1  -28   -3   10 o  206.312   8.9849  497.030   42.393  472.680   61.181  519.520   58.796  198.903   13.498  209.270   12.310 -10.36632 18.26814 
1 1 1  -28   -3   11 o  215.254   9.0028  542.612   44.327  580.374   63.249  506.163   62.141  220.443   12.568  205.348   13.272 15.09499 18.27806 
1 1 1  -28   -3   12 o   60.396   16.201   46.538   22.892   46.538   22.892   0.0000   0.0000   60.396   16.201  ?   ?  0.000000 16.20080 
1 1 1  -28   -3   13 o  179.191   12.877  389.874   52.545  389.874   52.545   0.0000   0.0000  179.191   12.877  ?   ?  0.000000 12.87729 
1 1 1  -28   -3   14 o  153.562   13.130  289.755   45.780  289.755   45.780   0.0000   0.0000  153.562   13.130  ?   ?  0.000000 13.13020 
1 1 1  -28   -3   15 o  138.038   8.9375  226.838   28.130  230.815   40.550  223.149   39.056  136.389   13.131  134.310   12.841 2.078720 18.36631 
1 1 1  -28   -3   16 o   50.145   12.748   32.253   14.685   52.426   22.103   16.315   19.647   62.907   15.443   39.972   15.319 22.93480 21.75197 
1 1 1  -28   -3   17 o   64.003   16.561   56.126   24.483   56.126   24.483   0.0000   0.0000   64.003   16.561  ?   ?  0.000000 16.56081 
1 1 1  -28   -3   18 o   20.750   10.051 -21.7362   14.752 -44.4359   20.533   2.4798   21.208   21.682   10.764   33.844   14.702 -12.16271 18.22128 
1 1 1  -28   -3   19 o   75.814   19.026   85.338   33.011   0.0000   0.0000   85.338   33.011  ?   ?    75.814   19.026 0.000000 19.02633 
1 1 1  -28   -3   20 o   48.664   15.985   32.934   20.612   16.610   29.102   49.366   29.198   42.364   17.770   57.158   19.035 -14.79448 26.04012 
1 1 1  -28   -3   21 o   50.438   11.033   33.149   12.402   0.0000   0.0000   33.149   12.402  ?   ?    50.438   11.033 0.000000 11.03339 
1 1 1  -28   -3   22 o   22.574   9.6064   1.4696   8.7078   0.0000   0.0000   1.4696   8.7078  ?   ?    22.574   9.6064 0.000000 9.606383 
1 1 1  -28   -3   23 o   36.924   15.119   14.627   20.371   0.0000   0.0000   14.627   20.371  ?   ?    36.924   15.119 0.000000 15.11890 
1 1 1  -28   -2    1 o  444.572   17.242  2327.64  175.387   0.0000   0.0000  2327.64  175.387  ?   ?   444.572   17.242 0.000000 17.24165 
1 1 1  -28   -2    2 o  227.688   12.267  604.203   63.795   0.0000   0.0000  604.203   63.795  ?   ?   227.688   12.267 0.000000 12.26739 
1 1 1  -28   -2    3 o  219.117   12.128  559.954   60.684   0.0000   0.0000  559.954   60.684  ?   ?   219.117   12.128 0.000000 12.12817 
1 1 1  -28   -2    4 o  215.513   12.102  542.292   59.551   0.0000   0.0000  542.292   59.551  ?   ?   215.513   12.102 0.000000 12.10213 
1 1 1  -28   -2    5 o  192.376   11.689  432.334   51.305   0.0000   0.0000  432.334   51.305  ?   ?   192.376   11.689 0.000000 11.68857 
1 1 1  -28   -2    6 o   73.654   9.3426   63.817   15.420   42.883   21.766   84.913   21.850   59.224   15.757   84.636   11.563 -25.41212 19.54483 
1 1 1  -28   -2    7 o  127.563   8.2044  189.018   23.865  214.100   35.033  167.302   32.598  134.994   11.428  119.029   12.115 15.96486 16.65466 
1 1 1  -28   -2    8 o  121.219   8.4774  171.119   23.409  164.401   33.968  177.195   32.305  117.624   12.804  122.527   11.641 -4.902718 17.30447 
1 1 1  -28   -2    9 o  142.630   8.7426  237.244   28.448  272.818   42.529  208.435   38.272  151.749   12.331  132.355   12.772 19.39366 17.75351 
1 1 1  -28   -2   10 o  272.085   9.6329  866.184   59.990  948.562   86.432  789.613   83.330  282.091   13.404  256.705   14.216 25.38660 19.53837 
1 1 1  -28   -2   11 o  136.020   8.8851  217.094   27.554  227.052   40.826  208.764   37.341  137.284   13.132  131.896   12.499 5.387741 18.12928 
1 1 1  -28   -2   12 o  188.779   12.883  429.682   55.418  429.682   55.418   0.0000   0.0000  188.779   12.883  ?   ?  0.000000 12.88266 
1 1 1  -28   -2   13 o  146.469   12.832  260.915   42.652  260.915   42.652   0.0000   0.0000  146.469   12.832  ?   ?  0.000000 12.83219 
1 1 1  -28   -2   14 o  215.467   13.512  570.599   66.406  570.599   66.406   0.0000   0.0000  215.467   13.512  ?   ?  0.000000 13.51188 
1 1 1  -28   -2   15 f   68.929   11.010   58.476   16.812   56.485   24.955   60.131   22.749   65.222   16.639   68.112   14.978 -2.889793 22.38739 
1 1 1  -28   -2   16 o  125.877   13.582  199.641   38.572  199.641   38.572   0.0000   0.0000  125.877   13.582  ?   ?  0.000000 13.58166 
1 1 1  -28   -2   17 o   52.988   13.071   36.498   15.778   63.873   25.009   18.400   20.335   68.680   16.156   41.083   15.623 27.59731 22.47460 
1 1 1  -28   -2   18 o   97.939   10.825  119.149   23.899  126.064   32.938  111.463   34.728   97.295   15.270   89.425   17.567 7.869850 23.27639 
1 1 1  -28   -2   19 o   43.501   14.973   24.530   18.075   27.286   24.634   21.316   26.604   46.200   17.277   43.889   17.524 2.311699 24.60875 
1 1 1  -28   -2   20 o   59.891   14.674   49.225   19.986   47.477   27.787   51.099   28.768   56.535   18.559   58.329   18.866 -1.794281 26.46443 
1 1 1  -28   -2   21 o   42.927   14.628   24.822   17.241   27.290   25.596   22.772   23.326   45.342   17.457   42.730   16.607 2.612144 24.09410 
1 1 1  -28   -2   22 o   33.359   11.109   14.052   9.9451   0.0000   0.0000   14.052   9.9451  ?   ?    33.359   11.109 0.000000 11.10905 
1 1 1  -28   -2   23 o   39.552   11.361   20.916   10.844   0.0000   0.0000   20.916   10.844  ?   ?    39.552   11.361 0.000000 11.36102 
1 1 1  -28   -1    1 o  149.962   7.9555  259.900   27.252  249.710   38.088  270.587   39.008  146.340   11.444  152.413   11.243 -6.072922 16.04334 
1 1 1  -28   -1    2 o   51.773   14.943   32.059   18.717   0.0000   0.0000   32.059   18.717  ?   ?    51.773   14.943 0.000000 14.94277 
1 1 1  -28   -1    3 o   72.046   13.878   62.567   22.089   0.0000   0.0000   62.567   22.089  ?   ?    72.046   13.878 0.000000 13.87778 
1 1 1  -28   -1    4 o  303.302   13.831  1077.96   95.912   0.0000   0.0000  1077.96   95.912  ?   ?   303.302   13.831 0.000000 13.83070 
1 1 1  -28   -1    5 f  192.197   11.908  431.742   52.211   0.0000   0.0000  431.742   52.211  ?   ?   192.197   11.908 0.000000 11.90834 
1 1 1  -28   -1    6 o   80.547   8.8532   75.959   16.078   84.365   22.906   67.794   22.574   84.195   12.224   74.962   13.638 9.232758 18.31505 
1 1 1  -28   -1    7 f  178.639   8.4040  370.185   34.320  370.104   49.186  370.262   47.910  177.475   12.163  177.629   11.833 -0.1537476 16.96937 
1 1 1  -28   -1    8 o  178.094   8.4352  368.431   34.341  334.145   49.009  401.502   48.133  168.125   12.812  184.938   11.409 -16.81302 17.15557 
1 1 1  -28   -1    9 o  277.822   9.5922  900.624   61.001  945.106   87.145  857.888   85.417  282.181   13.511  268.533   13.923 13.64871 19.40074 
1 1 1  -28   -1   10 o  158.064   8.6706  291.808   31.298  306.087   46.222  279.718   42.532  160.229   12.687  153.357   12.198 6.872269 17.60013 
1 1 1  -28   -1   11 o   88.286   15.758   97.234   30.722   97.234   30.722   0.0000   0.0000   88.286   15.758  ?   ?  0.000000 15.75797 
1 1 1  -28   -1   12 o   80.440   9.9442   77.320   17.947   81.745   27.891   74.193   23.446   80.513   15.676   77.412   13.714 3.100082 20.82771 
1 1 1  -28   -1   13 o  245.390   13.870  736.151   77.707  736.151   77.707   0.0000   0.0000  245.390   13.870  ?   ?  0.000000 13.87006 
1 1 1  -28   -1   14 o   74.333   15.310   70.924   25.219   70.924   25.219   0.0000   0.0000   74.333   15.310  ?   ?  0.000000 15.30962 
1 1 1  -28   -1   15 o  175.523   13.258  381.300   52.954  381.300   52.954   0.0000   0.0000  175.523   13.258  ?   ?  0.000000 13.25846 
1 1 1  -28   -1   16 o   24.296   10.616  -1.2423   11.196 -25.6264   19.921   10.017   13.537   24.890   11.962   32.969   12.695 -8.078461 17.44237 
1 1 1  -28   -1   17 o   34.129   14.667   3.2633   20.662   3.2633   20.662   0.0000   0.0000   34.129   14.667  ?   ?  0.000000 14.66656 
1 1 1  -28   -1   18 o   63.544   18.674   58.376   28.998   0.0000   0.0000   58.376   28.998  ?   ?    63.544   18.674 0.000000 18.67428 
1 1 1  -28   -1   19 o   81.622   12.925   86.247   23.380   95.408   34.182   78.195   32.049   81.031   18.770   72.891   18.992 8.139641 26.70234 
1 1 1  -28   -1   20 o   81.825   13.038   87.572   23.637  120.421   34.347   58.019   32.579   92.718   16.777   61.247   20.095 31.47108 26.17783 
1 1 1  -28   -1   22 o   25.255   10.189   4.7637   9.0931   0.0000   0.0000   4.7637   9.0931  ?   ?    25.255   10.189 0.000000 10.18935 
1 1 1  -28   -1   23 o   23.275   9.8446   2.0027   9.0515   0.0000   0.0000   2.0027   9.0515  ?   ?    23.275   9.8446 0.000000 9.844586 
1 1 1  -28    0    1 o  207.083   8.3672  495.306   39.640  478.096   56.100  512.466   56.018  202.597   12.135  209.895   11.688 -7.298676 16.84811 
1 1 1  -28    0    2 o  246.424   12.592  707.894   70.900   0.0000   0.0000  707.894   70.900  ?   ?   246.424   12.592 0.000000 12.59233 
1 1 1  -28    0    3 o   78.178   13.419   73.196   23.183   0.0000   0.0000   73.196   23.183  ?   ?    78.178   13.419 0.000000 13.41856 
1 1 1  -28    0    4 o   80.617   13.297   77.762   23.718   0.0000   0.0000   77.762   23.718  ?   ?    80.617   13.297 0.000000 13.29704 
1 1 1  -28    0    5 o   77.688   13.545   72.519   23.246   0.0000   0.0000   72.519   23.246  ?   ?    77.688   13.545 0.000000 13.54491 
1 1 1  -28    0    7 o  151.899   8.3662  267.857   29.020  242.321   41.451  292.406   40.643  143.242   12.756  157.926   11.301 -14.68391 17.04217 
1 1 1  -28    0    8 f   59.176   14.259   43.042   19.113   0.0000   0.0000   43.042   19.113  ?   ?    59.176   14.259 0.000000 14.25871 
1 1 1  -28    0    9 o  191.020   8.6713  424.957   37.873  429.468   54.921  420.867   52.296  190.351   12.658  188.669   12.156 1.682373 17.54941 
1 1 1  -28    0   10 o   41.753   12.869   20.788   13.534   31.795   23.487   15.317   16.559   51.733   17.066   39.015   14.240 12.71741 22.22728 
1 1 1  -28    0   11 o  126.653   9.0572  188.598   26.124  239.505   40.446  152.162   34.218  141.219   12.627  111.903   13.619 29.31631 18.57170 
1 1 1  -28    0   12 o  168.199   8.7418  332.298   33.592  389.785   49.167  281.973   46.002  180.353   11.959  152.493   13.292 27.86009 17.88025 
1 1 1  -28    0   13 o   75.607   16.387   73.626   27.581   73.626   27.581   0.0000   0.0000   75.607   16.387  ?   ?  0.000000 16.38689 
1 1 1  -28    0   14 o  129.621   13.049  206.640   38.249  206.640   38.249   0.0000   0.0000  129.621   13.049  ?   ?  0.000000 13.04949 
1 1 1  -28    0   15 o   55.686   16.210   40.678   21.941   40.678   21.941   0.0000   0.0000   55.686   16.210  ?   ?  0.000000 16.21032 
1 1 1  -28    0   16 o   38.845   12.641   18.419   12.904   15.323   22.932   19.853   15.609   40.990   16.302   40.647   13.917 0.3430443 21.43433 
1 1 1  -28    0   17 o   16.830   8.1821 -16.5558   10.017   0.0000   0.0000 -16.5558   10.017  ?   ?    16.830   8.1821 0.000000 8.182146 
1 1 1  -28    0   18 o   68.419   11.298   58.987   17.103   92.930   25.658   31.845   22.944   84.600   13.698   48.966   16.869 35.63409 21.73006 
1 1 1  -28    0   19 o  115.988   10.568  166.503   27.791  160.487   39.847  172.200   38.781  108.418   16.557  113.661   15.269 -5.243347 22.52279 
1 1 1  -28    0   20 o   85.527   12.158   94.009   23.168  120.526   35.436   74.215   30.617   92.213   17.401   70.726   18.629 21.48647 25.49154 
1 1 1  -28    0   21 o   43.668   14.945   25.769   18.001   29.495   29.231   23.492   22.847   46.997   18.495   43.067   16.515 3.929859 24.79531 
1 1 1  -28    0   22 o   0.0000   0.0000 -22.2062   5.7154   0.0000   0.0000 -22.2062   5.7154  ?   ?    0.0000   0.0000 0.000000 0.000000 
1 1 1  -28    0   23 o   44.691   10.863   26.279   11.020   0.0000   0.0000   26.279   11.020  ?   ?    44.691   10.863 0.000000 10.86341 
1 1 1  -28    1    1 o   98.790   11.508  114.611   25.575   0.0000   0.0000  114.611   25.575  ?   ?    98.790   11.508 0.000000 11.50812 
1 1 1  -28    1    2 o  159.456   11.284  296.266   40.983   0.0000   0.0000  296.266   40.983  ?   ?   159.456   11.284 0.000000 11.28445 
1 1 1  -28    1    3 o  180.337   11.658  379.292   47.939   0.0000   0.0000  379.292   47.939  ?   ?   180.337   11.658 0.000000 11.65828 
1 1 1  -28    1    4 o   76.292   13.554   69.912   22.837   0.0000   0.0000   69.912   22.837  ?   ?    76.292   13.554 0.000000 13.55434 
1 1 1  -28    1    5 o   54.730   13.864   36.418   17.411   0.0000   0.0000   36.418   17.411  ?   ?    54.730   13.864 0.000000 13.86398 
1 1 1  -28    1    6 o  110.810   12.036  144.938   30.084   0.0000   0.0000  144.938   30.084  ?   ?   110.810   12.036 0.000000 12.03609 
1 1 1  -28    1    7 o   30.959   12.347   5.9200   13.191   0.0000   0.0000   5.9200   13.191  ?   ?    30.959   12.347 0.000000 12.34684 
1 1 1  -28    1    8 o  246.855   9.1338  709.047   51.599  674.697   73.459  742.503   72.495  238.708   13.479  250.924   12.644 -12.21667 18.48061 
1 1 1  -28    1    9 o   63.059   10.196   47.594   14.237   45.186   19.663   50.247   20.640   60.440   14.398   63.757   14.456 -3.316917 20.40245 
1 1 1  -28    1   10 o  236.345   9.1737  653.349   49.609  620.673   71.357  683.918   69.017  227.539   13.744  239.714   12.604 -12.17494 18.64805 
1 1 1  -28    1   11 o  139.109   8.6766  226.940   27.532  228.887   41.114  225.357   37.071  137.713   13.184  137.275   11.897 0.4382477 17.75846 
1 1 1  -28    1   12 o   44.283   12.609   24.176   13.415   37.204   22.996   17.456   16.516   54.401   16.776   40.089   14.275 14.31237 22.02715 
1 1 1  -28    1   13 o   30.166   11.503   8.0022   11.041   21.409   17.605  -0.6907   14.176   42.958   14.777   27.855   12.060 15.10335 19.07403 
1 1 1  -28    1   14 o   67.345   15.835   58.882   24.033   58.882   24.033   0.0000   0.0000   67.345   15.835  ?   ?  0.000000 15.83513 
1 1 1  -28    1   15 o   48.531   16.793   29.086   22.747   29.086   22.747   0.0000   0.0000   48.531   16.793  ?   ?  0.000000 16.79285 
1 1 1  -28    1   17 o  103.433   9.7049  129.930   22.743  184.127   35.119   90.784   29.847  120.846   12.875   82.122   16.428 38.72387 20.87234 
1 1 1  -28    1   18 o   80.074   10.731   79.656   19.203   91.321   29.568   71.146   25.255   82.012   16.301   72.606   15.636 9.406685 22.58774 
1 1 1  -28    1   19 o  103.644   9.9446  131.912   23.339  171.760   33.333   93.592   32.688  116.021   12.742   81.208   18.029 34.81374 22.07689 
1 1 1  -28    1   20 o  106.461   10.381  141.030   25.013  148.703   39.041  135.687   32.577  102.893   17.155  100.827   14.511 2.065605 22.46955 
1 1 1  -28    1   21 o   52.171   14.483   37.843   17.933   48.334   32.112   33.088   21.619   55.626   19.894   48.354   16.381 7.271294 25.77032 
1 1 1  -28    1   22 o   23.608   10.938  -8.4620   14.064 -58.6759   27.027   10.183   16.469   24.059   12.010   33.658   13.664 -9.598083 18.19213 
1 1 1  -28    2    1 o  103.501   8.2509  124.282   19.415  127.317   28.504  121.655   26.517  104.044   12.181  101.802   11.567 2.241371 16.79817 
1 1 1  -28    2    2 o  204.755   11.831  488.345   55.299   0.0000   0.0000  488.345   55.299  ?   ?   204.755   11.831 0.000000 11.83131 
1 1 1  -28    2    3 o  177.903   11.539  369.014   46.805   0.0000   0.0000  369.014   46.805  ?   ?   177.903   11.539 0.000000 11.53879 
1 1 1  -28    2    4 o  153.867   11.336  276.456   39.706   0.0000   0.0000  276.456   39.706  ?   ?   153.867   11.336 0.000000 11.33640 
1 1 1  -28    2    5 o  276.581   13.299  896.969   84.072   0.0000   0.0000  896.969   84.072  ?   ?   276.581   13.299 0.000000 13.29860 
1 1 1  -28    2    6 o   71.387   14.097   61.878   22.251   0.0000   0.0000   61.878   22.251  ?   ?    71.387   14.097 0.000000 14.09731 
1 1 1  -28    2    7 o  199.663   8.5686  462.756   39.129  446.755   55.669  478.380   55.010  194.787   12.533  201.832   11.943 -7.044922 17.31202 
1 1 1  -28    2    8 o   31.811   11.845   9.2428   11.554  -2.6143   16.501   20.647   16.182   29.567   12.904   42.639   14.170 -13.07168 19.16522 
1 1 1  -28    2    9 o  146.708   8.3385  250.902   27.929  215.903   39.619  285.475   39.377  134.423   13.019  155.539   11.117 -21.11607 17.11973 
1 1 1  -28    2   10 o   84.489   9.1791   84.335   17.493   95.231   24.920   73.750   24.562   88.749   12.603   77.295   14.391 11.45361 19.12928 
1 1 1  -28    2   11 o  137.772   8.7178  222.731   27.393  212.114   40.751  231.483   36.999  132.252   13.636  139.194   11.703 -6.941956 17.96990 
1 1 1  -28    2   12 o  150.665   8.9003  267.264   30.604  287.749   46.058  251.071   40.952  153.990   13.174  144.169   12.515 9.820023 18.17035 
1 1 1  -28    2   13 o   99.152   14.776  123.067   32.562  123.067   32.562   0.0000   0.0000   99.152   14.776  ?   ?  0.000000 14.77623 
1 1 1  -28    2   14 o   18.149   8.9064 -24.5419   12.701 -24.5419   12.701   0.0000   0.0000   18.149   8.9064  ?   ?  0.000000 8.906369 
1 1 1  -28    2   16 o  140.417   13.452  247.713   42.774  247.713   42.774   0.0000   0.0000  140.417   13.452  ?   ?  0.000000 13.45232 
1 1 1  -28    2   17 o   61.312   17.839   52.328   26.577   52.328   26.577   0.0000   0.0000   61.312   17.839  ?   ?  0.000000 17.83883 
1 1 1  -28    2   18 o   60.790   12.894   47.878   17.412   32.182   25.881   60.856   23.534   49.638   17.847   67.121   15.593 -17.48283 23.69899 
1 1 1  -28    2   19 o   23.234   10.656  -7.1714   12.875 -21.2635   20.192   2.4826   16.713   25.818   12.308   30.739   13.200 -4.921837 18.04823 
1 1 1  -28    2   20 o   29.618   12.533   3.8313   14.679   17.304   28.886  -0.8591   17.043   42.727   17.797   29.333   12.947 13.39468 22.00834 
1 1 1  -28    2   21 o   46.201   14.463   29.281   17.021   35.662   31.323   26.608   20.275   50.037   19.299   44.477   15.818 5.560387 24.95327 
1 1 1  -28    2   22 o   19.479   9.3275 -14.2983   11.872 -18.4331   23.329 -12.8533   13.791   28.358   13.436   21.948   10.379 6.409855 16.97759 
1 1 1  -28    3    1 o   87.922   8.3060   89.921   16.543   82.348   25.064   95.766   22.020   83.054   13.637   90.311   10.853 -7.257324 17.42873 
1 1 1  -28    3    2 o  121.061   10.984  171.233   30.151   0.0000   0.0000  171.233   30.151  ?   ?   121.061   10.984 0.000000 10.98357 
1 1 1  -28    3    3 o  196.457   11.679  449.861   52.363   0.0000   0.0000  449.861   52.363  ?   ?   196.457   11.679 0.000000 11.67934 
1 1 1  -28    3    4 o  217.426   12.148  552.148   60.311   0.0000   0.0000  552.148   60.311  ?   ?   217.426   12.148 0.000000 12.14833 
1 1 1  -28    3    5 f   68.222   13.019   56.155   19.618   0.0000   0.0000   56.155   19.618  ?   ?    68.222   13.019 0.000000 13.01862 
1 1 1  -28    3    6 o  178.054   11.667  371.569   47.361   0.0000   0.0000  371.569   47.361  ?   ?   178.054   11.667 0.000000 11.66728 
1 1 1  -28    3    7 o  166.045   8.3806  320.246   31.797  357.052   46.475  287.853   43.600  174.290   11.700  156.212   12.273 18.07724 16.95634 
1 1 1  -28    3    8 o  148.338   8.2990  256.086   28.109  255.960   39.853  256.210   39.652  147.135   11.917  147.233   11.848 -0.9809875E-01 16.80454 
1 1 1  -28    3    9 o  153.130   8.3865  273.497   29.328  247.476   41.668  299.043   41.286  144.009   12.753  159.005   11.402 -14.99611 17.10724 
1 1 1  -28    3   10 o   40.610   12.077   19.874   12.070   17.247   17.355   22.336   16.798   40.576   14.611   43.763   14.433 -3.187119 20.53774 
1 1 1  -28    3   11 o   52.662   12.229   34.309   14.479   2.8301   25.678   48.984   17.532   38.519   16.447   63.036   12.574 -24.51766 20.70264 
1 1 1  -28    3   13 o   84.700   9.7730   85.949   18.629   91.706   28.763   81.789   24.449   85.046   15.316   80.999   13.652 4.047012 20.51753 
1 1 1  -28    3   14 o  116.907   8.8066  162.210   23.428  140.195   34.249  181.572   32.119  105.599   14.533  122.236   11.601 -16.63674 18.59521 
1 1 1  -28    3   15 o  125.964   13.831  198.970   39.284  198.970   39.284   0.0000   0.0000  125.964   13.831  ?   ?  0.000000 13.83139 
1 1 1  -28    3   18 o   53.009   13.581   36.917   16.577   70.259   24.893   10.351   22.220   72.413   15.465   37.922   15.686 34.49028 22.02786 
1 1 1  -28    3   19 o   43.804   13.871   25.005   15.613   8.9610   23.872   36.996   20.638   37.902   16.007   51.993   15.866 -14.09098 22.53837 
1 1 1  -28    3   20 o   37.329   13.679   16.415   15.301   11.053   21.342   22.086   21.949   37.097   15.361   42.668   16.230 -5.571682 22.34696 
1 1 1  -28    3   21 o   49.821   14.370   34.255   17.315   44.582   31.693   29.861   20.672   54.121   19.709   46.523   16.013 7.597672 25.39385 
1 1 1  -28    3   22 o   38.183   14.315   17.373   16.934   17.632   31.084   17.264   20.193   42.973   18.213   39.213   15.390 3.760475 23.84447 
1 1 1  -28    4    1 o  197.624   11.742  454.743   52.958   0.0000   0.0000  454.743   52.958  ?   ?   197.624   11.742 0.000000 11.74223 
1 1 1  -28    4    2 o  213.138   12.014  529.383   58.466   0.0000   0.0000  529.383   58.466  ?   ?   213.138   12.014 0.000000 12.01443 
1 1 1  -28    4    3 o  128.641   11.279  193.528   32.925   0.0000   0.0000  193.528   32.925  ?   ?   128.641   11.279 0.000000 11.27860 
1 1 1  -28    4    4 o  168.773   11.507  332.841   44.254   0.0000   0.0000  332.841   44.254  ?   ?   168.773   11.507 0.000000 11.50678 
1 1 1  -28    4    5 o  271.592   13.246  865.935   82.220   0.0000   0.0000  865.935   82.220  ?   ?   271.592   13.246 0.000000 13.24572 
1 1 1  -28    4    6 f  196.987   11.960  455.363   53.755   0.0000   0.0000  455.363   53.755  ?   ?   196.987   11.960 0.000000 11.95999 
1 1 1  -28    4    7 o  229.960   12.547  623.378   65.893   0.0000   0.0000  623.378   65.893  ?   ?   229.960   12.547 0.000000 12.54682 
1 1 1  -28    4    8 o   91.214   8.3783   97.403   17.324   67.912   25.835  121.498   23.352   74.001   15.715  101.493   10.174 -27.49196 18.72053 
1 1 1  -28    4    9 o  128.425   8.2277  192.569   24.096  193.958   34.695  191.275   33.490  127.596   12.002  126.842   11.647 0.7534866 16.72444 
1 1 1  -28    4   10 o  169.346   8.4299  335.199   32.623  334.926   46.778  335.457   45.520  167.488   12.268  167.813   11.910 -0.3248596 17.09847 
1 1 1  -28    4   12 o   26.980   11.086   3.3363   11.001 -16.8408   19.481   12.783   13.330   27.073   12.654   35.211   12.788 -8.137945 17.99033 
1 1 1  -28    4   13 o   55.375   12.069   38.224   14.888   51.807   23.930   29.646   19.016   63.146   16.390   48.735   15.291 14.41107 22.41543 
1 1 1  -28    4   14 o  158.802   8.9062  299.063   32.293  311.481   47.759  288.603   43.831  158.945   13.227  153.488   12.567 5.457336 18.24492 
1 1 1  -28    4   15 o   80.956   9.6806   79.228   17.610   62.615   26.163   92.990   23.812   68.490   16.794   86.470   12.364 -17.97984 20.85441 
1 1 1  -28    4   16 o   50.954   16.809   33.945   22.782   33.945   22.782   0.0000   0.0000   50.954   16.809  ?   ?  0.000000 16.80863 
1 1 1  -28    4   17 o   29.370   13.134  -4.2906   18.122  -4.2906   18.122   0.0000   0.0000   29.370   13.134  ?   ?  0.000000 13.13374 
1 1 1  -28    4   18 o   57.445   17.927   46.122   26.172   46.122   26.172   0.0000   0.0000   57.445   17.927  ?   ?  0.000000 17.92690 
1 1 1  -28    4   19 o   46.383   14.041   28.533   16.207   3.6280   26.081   44.199   20.685   37.049   16.195   56.736   15.478 -19.68708 22.40187 
1 1 1  -28    4   20 o   11.971   6.0581 -27.6950   8.2126 -30.7770   19.630 -27.0410   9.0420   23.149   11.299   13.130   6.6087 10.01863 13.08943 
1 1 1  -28    4   21 o   71.402   12.933   67.269   20.391   41.268   34.525   81.197   25.269   52.895   20.298   77.082   14.838 -24.18772 25.14287 
1 1 1  -28    5    1 o  193.197   11.516  434.439   50.773   0.0000   0.0000  434.439   50.773  ?   ?   193.197   11.516 0.000000 11.51623 
1 1 1  -28    5    2 o   42.907   12.854   21.677   13.633   0.0000   0.0000   21.677   13.633  ?   ?    42.907   12.854 0.000000 12.85379 
1 1 1  -28    5    3 o   99.212   11.676  115.963   26.048   0.0000   0.0000  115.963   26.048  ?   ?    99.212   11.676 0.000000 11.67598 
1 1 1  -28    5    4 o   67.724   12.940   55.298   19.358   0.0000   0.0000   55.298   19.358  ?   ?    67.724   12.940 0.000000 12.94038 
1 1 1  -28    5    5 o   73.966   12.682   65.721   20.730   0.0000   0.0000   65.721   20.730  ?   ?    73.966   12.682 0.000000 12.68153 
1 1 1  -28    5    6 o  254.703   12.983  764.211   75.554   0.0000   0.0000  764.211   75.554  ?   ?   254.703   12.983 0.000000 12.98260 
1 1 1  -28    5    7 o  177.643   11.809  371.899   47.817   0.0000   0.0000  371.899   47.817  ?   ?   177.643   11.809 0.000000 11.80877 
1 1 1  -28    5    8 o  241.642   9.2499  681.631   51.145  1103.36   74.647  308.465   70.217  306.654   10.635  156.989   19.962 149.6643 22.61765 
1 1 1  -28    5    9 o  177.363   8.4822  367.188   34.388  377.132   49.666  358.032   47.660  178.041   12.243  173.551   12.054 4.489258 17.18124 
1 1 1  -28    5   10 o   73.422   9.0076   63.944   14.844   69.521   21.612   58.964   20.423   75.342   12.982   69.126   13.371 6.216324 18.63644 
1 1 1  -28    5   11 o   66.337   9.3431   52.629   13.815   62.572   20.086   43.702   19.032   71.304   12.756   58.950   14.244 12.35433 19.12088 
1 1 1  -28    5   12 o   42.386   13.487   21.676   14.746   0.0000   0.0000   21.676   14.746  ?   ?    42.386   13.487 0.000000 13.48733 
1 1 1  -28    5   13 o   57.355   13.468   41.619   17.405   0.0000   0.0000   41.619   17.405  ?   ?    57.355   13.468 0.000000 13.46837 
1 1 1  -28    5   14 o  125.565   13.867  196.670   39.252  196.670   39.252   0.0000   0.0000  125.565   13.867  ?   ?  0.000000 13.86676 
1 1 1  -28    5   15 o  149.196   8.8537  265.120   30.146  214.007   43.867  310.860   41.497  129.487   15.058  159.654   11.413 -30.16678 18.89477 
1 1 1  -28    5   16 o   53.328   16.121   37.765   21.374   37.765   21.374   0.0000   0.0000   53.328   16.121  ?   ?  0.000000 16.12065 
1 1 1  -28    5   17 o   45.491   15.691   25.957   19.853   25.957   19.853   0.0000   0.0000   45.491   15.691  ?   ?  0.000000 15.69069 
1 1 1  -28    5   19 o   36.636   15.691   6.4768   23.504   6.4768   23.504   0.0000   0.0000   36.636   15.691  ?   ?  0.000000 15.69147 
1 1 1  -28    5   20 o   28.809   12.231   3.1570   14.061  -2.8343   22.988   6.7385   17.774   32.800   14.720   33.176   13.900 -0.3763161 20.24574 
1 1 1  -28    5   21 o   50.961   13.275   34.871   15.661 -17.4964   28.954   56.527   18.619   32.493   15.264   65.485   12.862 -32.99197 19.96027 
1 1 1  -28    6    1 o  193.595   11.625  436.459   51.356   0.0000   0.0000  436.459   51.356  ?   ?   193.595   11.625 0.000000 11.62526 
1 1 1  -28    6    2 o   65.536   12.940   51.743   18.751   0.0000   0.0000   51.743   18.751  ?   ?    65.536   12.940 0.000000 12.94043 
1 1 1  -28    6    3 o  181.698   11.556  385.524   47.885   0.0000   0.0000  385.524   47.885  ?   ?   181.698   11.556 0.000000 11.55607 
1 1 1  -28    6    4 o  106.578   11.421  133.730   27.469   0.0000   0.0000  133.730   27.469  ?   ?   106.578   11.421 0.000000 11.42059 
1 1 1  -28    6    5 o  136.602   11.389  219.190   35.341   0.0000   0.0000  219.190   35.341  ?   ?   136.602   11.389 0.000000 11.38912 
1 1 1  -28    6    6 o  163.001   11.426  312.308   42.424   0.0000   0.0000  312.308   42.424  ?   ?   163.001   11.426 0.000000 11.42559 
1 1 1  -28    6    7 o  163.533   11.669  315.674   43.458   0.0000   0.0000  315.674   43.458  ?   ?   163.533   11.669 0.000000 11.66893 
1 1 1  -28    6    8 o  144.087   8.3456  242.195   27.449  239.873   40.125  244.236   37.632  141.891   12.462  143.572   11.531 -1.681244 16.97809 
1 1 1  -28    6    9 o  120.440   8.3684  169.769   22.962  205.842   33.874  139.103   31.233  131.597   11.339  107.392   12.947 24.20515 17.21058 
1 1 1  -28    6   10 o  106.243   12.567  136.416   30.017  136.416   30.017   0.0000   0.0000  106.243   12.567  ?   ?  0.000000 12.56740 
1 1 1  -28    6   11 o   48.532   13.437   29.347   15.459   0.0000   0.0000   29.347   15.459  ?   ?    48.532   13.437 0.000000 13.43669 
1 1 1  -28    6   12 o  197.208   12.485  470.316   56.153   0.0000   0.0000  470.316   56.153  ?   ?   197.208   12.485 0.000000 12.48480 
1 1 1  -28    6   13 o  204.859   9.1029  496.853   42.643  556.503   62.537  445.014   58.299  213.535   12.834  190.314   13.449 23.22067 18.59036 
1 1 1  -28    6   14 o   90.160   9.6449   97.752   19.625  109.411   32.254   90.897   24.730   92.065   15.854   85.296   13.063 6.768631 20.54257 
1 1 1  -28    6   15 o   40.167   13.354   19.533   14.373   17.899   23.194   20.552   18.313   42.488   16.546   42.061   15.025 0.4276505 22.35039 
1 1 1  -28    6   16 o   50.321   16.697   32.932   22.472   32.932   22.472   0.0000   0.0000   50.321   16.697  ?   ?  0.000000 16.69729 
1 1 1  -28    6   17 o   25.275   12.057 -21.8063   19.442 -21.8063   19.442   0.0000   0.0000   25.275   12.057  ?   ?  0.000000 12.05733 
1 1 1  -28    6   18 o   26.830   12.579 -15.3863   19.494 -15.3863   19.494   0.0000   0.0000   26.830   12.579  ?   ?  0.000000 12.57857 
1 1 1  -28    6   19 o   85.462   18.007  103.896   34.164  103.896   34.164   0.0000   0.0000   85.462   18.007  ?   ?  0.000000 18.00738 
1 1 1  -28    6   20 o   85.724   10.866   92.349   20.874   92.880   33.375   92.009   26.753   79.610   18.621   82.783   14.632 -3.172798 23.68203 
1 1 1  -28    7    1 o  220.903   12.064  568.927   60.862   0.0000   0.0000  568.927   60.862  ?   ?   220.903   12.064 0.000000 12.06404 
1 1 1  -28    7    2 o   35.429   13.658   9.8202   15.682   0.0000   0.0000   9.8202   15.682  ?   ?    35.429   13.658 0.000000 13.65778 
1 1 1  -28    7    3 o   55.367   14.195   37.321   18.100   0.0000   0.0000   37.321   18.100  ?   ?    55.367   14.195 0.000000 14.19475 
1 1 1  -28    7    4 o  170.437   11.429  340.161   44.396   0.0000   0.0000  340.161   44.396  ?   ?   170.437   11.429 0.000000 11.42867 
1 1 1  -28    7    5 o   27.834   11.473   2.9129   11.831   0.0000   0.0000   2.9129   11.831  ?   ?    27.834   11.473 0.000000 11.47270 
1 1 1  -28    7    6 o   24.988   10.812  -1.1915   11.380   0.0000   0.0000  -1.1915   11.380  ?   ?    24.988   10.812 0.000000 10.81243 
1 1 1  -28    7    8 o  113.688   8.6302  151.369   22.324  195.174   33.807  117.499   29.727  128.135   11.636   98.503   13.521 29.63258 17.83850 
1 1 1  -28    7    9 o   68.879   15.068   59.392   23.129   59.392   23.129   0.0000   0.0000   68.879   15.068  ?   ?  0.000000 15.06782 
1 1 1  -28    7   10 o   78.471   8.7705   72.908   15.508   76.171   22.471   69.941   21.430   78.860   12.873   75.510   12.839 3.349594 18.18123 
1 1 1  -28    7   11 o  148.106   11.794  263.583   39.713   0.0000   0.0000  263.583   39.713  ?   ?   148.106   11.794 0.000000 11.79393 
1 1 1  -28    7   12 o  120.576   8.3750  171.421   23.006  189.764   33.375  154.816   31.755  125.251   11.761  112.650   12.507 12.60145 17.16853 
1 1 1  -28    7   13 o  104.641   9.0228  130.308   21.433  141.725   33.181  122.133   28.077  106.598   13.910   99.591   12.578 7.006233 18.75302 
1 1 1  -28    7   14 o   83.709   10.585   85.303   19.859   76.522   31.039   91.389   25.841   75.228   18.198   85.102   13.711 -9.873863 22.78546 
1 1 1  -28    7   15 o   32.106   14.355  -4.9236   21.642  -4.9236   21.642   0.0000   0.0000   32.106   14.355  ?   ?  0.000000 14.35537 
1 1 1  -28    7   16 o   44.470   13.081   25.195   14.223   0.8510   21.817   43.188   18.757   34.191   14.881   57.493   14.293 -23.30186 20.63327 
1 1 1  -28    7   17 o   36.102   15.390   5.3166   22.419   5.3166   22.419   0.0000   0.0000   36.102   15.390  ?   ?  0.000000 15.39031 
1 1 1  -28    7   18 o   81.454   17.908   93.239   32.527   93.239   32.527   0.0000   0.0000   81.454   17.908  ?   ?  0.000000 17.90803 
1 1 1  -28    7   19 o   41.442   16.731   17.049   24.536   17.049   24.536   0.0000   0.0000   41.442   16.731  ?   ?  0.000000 16.73120 
1 1 1  -28    7   20 o   25.173   12.101 -24.4712   20.423 -24.4712   20.423   0.0000   0.0000   25.173   12.101  ?   ?  0.000000 12.10114 
1 1 1  -28    8    1 f  328.061   14.197  1261.70  106.514   0.0000   0.0000  1261.70  106.514  ?   ?   328.061   14.197 0.000000 14.19652 
1 1 1  -28    8    2 o  133.871   10.964  209.561   33.352   0.0000   0.0000  209.561   33.352  ?   ?   133.871   10.964 0.000000 10.96357 
1 1 1  -28    8    3 o  185.977   11.650  404.781   49.420   0.0000   0.0000  404.781   49.420  ?   ?   185.977   11.650 0.000000 11.65020 
1 1 1  -28    8    4 o   37.326   13.626   13.534   15.161   0.0000   0.0000   13.534   15.161  ?   ?    37.326   13.626 0.000000 13.62551 
1 1 1  -28    8    5 o   76.629   13.033   70.920   22.076   0.0000   0.0000   70.920   22.076  ?   ?    76.629   13.033 0.000000 13.03281 
1 1 1  -28    8    7 o   44.761   13.341   24.181   14.715   0.0000   0.0000   24.181   14.715  ?   ?    44.761   13.341 0.000000 13.34097 
1 1 1  -28    8    8 o   95.814   13.274  111.300   28.373  111.300   28.373   0.0000   0.0000   95.814   13.274  ?   ?  0.000000 13.27361 
1 1 1  -28    8    9 o  103.643   8.6824  126.337   20.440  148.141   31.451  110.395   26.893  110.817   12.604   95.490   12.592 15.32658 17.81604 
1 1 1  -28    8   10 o   90.492   11.977   99.189   24.236   0.0000   0.0000   99.189   24.236  ?   ?    90.492   11.977 0.000000 11.97696 
1 1 1  -28    8   11 o   39.640   11.322   19.241   10.799   27.385   16.678   13.363   14.170   47.020   14.246   36.078   13.172 10.94196 19.40251 
1 1 1  -28    8   12 o   41.277   10.834   21.083   10.379   28.144   15.300   15.063   14.126   47.340   13.462   37.128   13.204 10.21181 18.85598 
1 1 1  -28    8   13 o  168.583   9.1193  337.430   35.112  386.795   52.057  296.226   47.559  177.550   12.877  154.741   13.543 22.80919 18.68803 
1 1 1  -28    8   14 o   68.761   11.702   58.730   17.785   66.087   28.442   54.006   22.791   70.011   17.711   64.141   15.642 5.869431 23.62987 
1 1 1  -28    8   15 f   38.070   12.971   17.103   13.557   13.263   20.767   19.955   17.896   39.048   15.518   41.530   14.851 -2.482426 21.47959 
1 1 1  -28    8   16 o   32.585   12.521   9.8600   13.151   25.752   21.254   0.0003   16.741   45.829   16.206   30.045   13.057 15.78371 20.81095 
1 1 1  -28    8   17 o   33.486   14.331   3.5714   19.574   3.5714   19.574   0.0000   0.0000   33.486   14.331  ?   ?  0.000000 14.33055 
1 1 1  -28    8   18 o   51.421   17.853   36.010   25.720   36.010   25.720   0.0000   0.0000   51.421   17.853  ?   ?  0.000000 17.85318 
1 1 1  -28    8   19 o   27.178   12.779 -16.2959   20.383 -16.2959   20.383   0.0000   0.0000   27.178   12.779  ?   ?  0.000000 12.77946 
1 1 1  -28    9    1 o  212.574   11.846  527.594   57.497   0.0000   0.0000  527.594   57.497  ?   ?   212.574   11.846 0.000000 11.84557 
1 1 1  -28    9    2 o  152.550   11.222  272.282   38.971   0.0000   0.0000  272.282   38.971  ?   ?   152.550   11.222 0.000000 11.22223 
1 1 1  -28    9    3 f   59.447   13.779   43.166   18.410   0.0000   0.0000   43.166   18.410  ?   ?    59.447   13.779 0.000000 13.77872 
1 1 1  -28    9    4 o   19.724   9.3457 -13.3620   11.290   0.0000   0.0000 -13.3620   11.290  ?   ?    19.724   9.3457 0.000000 9.345682 
1 1 1  -28    9    6 o  189.618   11.834  424.938   51.183   0.0000   0.0000  424.938   51.183  ?   ?   189.618   11.834 0.000000 11.83360 
1 1 1  -28    9    7 o  187.924   12.559  420.430   53.794  420.430   53.794   0.0000   0.0000  187.924   12.559  ?   ?  0.000000 12.55894 
1 1 1  -28    9    8 o   83.096   9.0039   81.595   16.878   78.127   25.197   84.418   22.732   79.533   14.347   83.523   12.235 -3.989395 18.85575 
1 1 1  -28    9    9 o   66.200   12.724   53.987   18.608   0.0000   0.0000   53.987   18.608  ?   ?    66.200   12.724 0.000000 12.72355 
1 1 1  -28    9   10 o   93.600   8.6638  103.486   18.379  118.604   28.005   92.048   24.359   98.694   12.670   86.804   12.610 11.89043 17.87533 
1 1 1  -28    9   11 o   34.209   10.941   13.767   9.6939   18.666   15.422   10.567   12.464   40.317   13.832   33.038   12.302 7.278461 18.51170 
1 1 1  -28    9   12 o  139.732   8.8080  231.082   28.071  188.160   39.414  275.266   39.989  122.936   14.249  150.823   11.656 -27.88651 18.40902 
1 1 1  -28    9   13 o  109.216   9.5870  142.838   23.760  183.727   36.677  113.270   31.189  121.647   13.372   94.354   14.914 27.29294 20.03140 
1 1 1  -28    9   14 f   98.262   9.7077  116.251   21.582  120.694   32.177  112.617   29.098   97.148   14.925   94.454   13.850 2.693878 20.36093 
1 1 1  -28    9   15 o   53.282   12.595   36.196   15.140   18.439   23.213   49.342   19.974   42.738   16.578   61.614   14.401 -18.87633 21.95978 
1 1 1  -28    9   16 o   44.708   13.084   25.578   14.260   23.413   21.652   27.236   18.950   44.519   16.278   46.254   15.333 -1.734913 22.36238 
1 1 1  -28    9   17 o   61.789   12.404   48.972   16.958   38.742   27.548   55.214   21.519   53.310   18.479   64.335   14.886 -11.02531 23.72889 
1 1 1  -28    9   18 o   51.097   17.966   35.444   26.093   35.444   26.093   0.0000   0.0000   51.097   17.966  ?   ?  0.000000 17.96564 
1 1 1  -28   10    1 o  223.708   12.038  585.337   61.510   0.0000   0.0000  585.337   61.510  ?   ?   223.708   12.038 0.000000 12.03829 
1 1 1  -28   10    2 o  105.857   11.639  132.275   27.779   0.0000   0.0000  132.275   27.779  ?   ?   105.857   11.639 0.000000 11.63899 
1 1 1  -28   10    3 o  103.885   11.628  127.704   27.217   0.0000   0.0000  127.704   27.217  ?   ?   103.885   11.628 0.000000 11.62765 
1 1 1  -28   10    5 o  102.082   12.100  124.299   27.766   0.0000   0.0000  124.299   27.766  ?   ?   102.082   12.100 0.000000 12.09994 
1 1 1  -28   10    7 o   89.662   8.5291   94.513   17.320   95.629   25.378   93.539   23.697   88.841   12.832   88.126   12.045 0.7155685 17.59959 
1 1 1  -28   10    8 o   45.654   13.817   25.392   15.695   0.0000   0.0000   25.392   15.695  ?   ?    45.654   13.817 0.000000 13.81681 
1 1 1  -28   10    9 f   57.970   10.474   40.823   13.408   39.084   20.622   42.096   17.646   55.627   15.563   58.036   13.516 -2.409119 20.61316 
1 1 1  -28   10   10 o   83.921   9.0110   83.664   17.065   70.033   25.616   94.540   22.881   74.210   15.555   88.313   11.581 -14.10217 19.39285 
1 1 1  -28   10   11 o  164.952   8.7910  321.155   33.122  317.272   47.629  324.791   46.094  161.235   12.996  163.598   12.382 -2.363190 17.95016 
1 1 1  -28   10   12 o  159.574   8.6574  301.162   31.552  291.243   45.316  310.495   43.956  154.026   12.954  159.733   12.094 -5.707504 17.72189 
1 1 1  -28   10   13 o  130.240   8.7675  201.516   26.025  182.695   37.398  219.187   36.238  120.963   13.729  133.904   11.930 -12.94044 18.18814 
1 1 1  -28   10   14 o  106.649   9.4270  136.410   22.811  142.038   34.505  132.041   30.401  105.720   14.629  102.799   13.205 2.920624 19.70736 
1 1 1  -28   10   15 o   63.926   11.101   50.778   15.678   36.600   22.961   63.162   21.460   52.705   16.836   70.113   13.843 -17.40826 21.79662 
1 1 1  -28   10   16 o   85.055   10.391   88.799   19.840   80.699   29.377   95.591   26.902   76.929   17.101   86.027   14.131 -9.097733 22.18418 
1 1 1  -28   10   17 o   82.778   11.063   85.313   20.468   87.392   31.394   83.775   26.995   79.195   17.734   79.226   15.418 -0.3151703E-01 23.49928 
1 1 1  -28   10   18 o   97.515   10.448  117.338   22.992  148.097   35.208   94.467   30.360  106.063   14.890   83.174   16.505 22.88828 22.22918 
1 1 1  -28   11    1 o  133.929   11.194  210.431   34.054   0.0000   0.0000  210.431   34.054  ?   ?   133.929   11.194 0.000000 11.19403 
1 1 1  -28   11    2 o  118.862   11.327  166.448   30.491   0.0000   0.0000  166.448   30.491  ?   ?   118.862   11.327 0.000000 11.32690 
1 1 1  -28   11    4 o  159.841   11.336  301.154   41.270   0.0000   0.0000  301.154   41.270  ?   ?   159.841   11.336 0.000000 11.33630 
1 1 1  -28   11    6 o   48.235   11.484   28.516   12.515   51.250   19.313   12.057   16.433   64.455   13.503   36.890   14.041 27.56572 19.48042 
1 1 1  -28   11    7 o   25.913   11.096   0.0001   11.749   0.0000   0.0000   0.0001   11.749  ?   ?    25.913   11.096 0.000000 11.09644 
1 1 1  -28   11    8 o   55.237   10.543   37.128   12.864   36.447   20.071   37.603   16.758   53.909   15.447   54.905   13.427 -0.9959335 20.46732 
1 1 1  -28   11    9 o   46.660   11.296   26.897   11.951   24.435   18.508   28.657   15.652   45.398   15.156   47.985   13.606 -2.586948 20.36722 
1 1 1  -28   11   10 o  121.159   8.5238  173.120   23.524  162.620   34.639  182.108   32.047  115.094   13.378  122.894   11.509 -7.800125 17.64705 
1 1 1  -28   11   11 o  105.743   8.9986  132.837   21.607  157.541   32.348  112.937   29.033  113.367   12.663   95.275   13.685 18.09217 18.64461 
1 1 1  -28   11   12 o   93.779   9.0649  104.971   19.246   99.152   27.503  110.556   26.941   88.792   13.973   94.508   12.761 -5.716080 18.92272 
1 1 1  -28   11   13 o   89.232   9.9500   96.091   20.008  102.201   31.225   91.834   26.061   88.834   15.917   85.320   13.795 3.513824 21.06307 
1 1 1  -28   11   14 o   71.669   15.587   67.281   24.878   0.0000   0.0000   67.281   24.878  ?   ?    71.669   15.587 0.000000 15.58707 
1 1 1  -28   11   15 o   71.073   10.835   62.438   17.096   62.974   25.783   62.016   22.838   68.334   16.621   68.750   14.920 -0.4160461 22.33502 
1 1 1  -28   11   16 o   54.956   12.345   38.782   15.172   56.849   23.814   26.438   19.684   64.770   16.106   45.645   15.628 19.12568 22.44215 
1 1 1  -28   11   17 o   24.340   10.614  -0.7801   11.146  -3.6839   18.948   0.7565   13.783   30.111   13.450   27.665   11.935 2.445911 17.98163 
1 1 1  -28   11   18 o   33.731   13.860   7.7752   17.195   0.0000   0.0000   7.7752   17.195  ?   ?    33.731   13.860 0.000000 13.85960 
1 1 1  -28   12    1 o   55.644   9.7659   37.006   12.003   17.544   18.750   50.522   15.625   41.842   15.170   64.989   10.871 -23.14707 18.66364 
1 1 1  -28   12    2 o  106.668   12.168  135.198   29.223  135.198   29.223   0.0000   0.0000  106.668   12.168  ?   ?  0.000000 12.16815 
1 1 1  -28   12    3 o  213.267   8.5811  529.090   41.867  476.810   60.576  576.904   57.932  200.401   13.260  221.462   11.450 -21.06149 17.51940 
1 1 1  -28   12    4 o  162.563   12.015  313.130   44.459  313.130   44.459   0.0000   0.0000  162.563   12.015  ?   ?  0.000000 12.01494 
1 1 1  -28   12    5 o   52.595   10.665   33.599   12.418   33.307   18.198   33.853   16.987   51.936   14.652   52.316   13.921 -0.3803177 20.21058 
1 1 1  -28   12    6 o   84.720   9.1384   84.824   17.468   55.965   25.321  111.030   24.129   66.453   16.656   96.421   11.119 -29.96836 20.02630 
1 1 1  -28   12    7 o   32.188   11.134   11.231   9.9992   6.2782   14.446   15.786   13.855   31.929   12.857   37.828   13.105 -5.899189 18.35849 
1 1 1  -28   12    8 o   84.393   9.0872   84.466   17.304   77.500   25.452   90.454   23.596   78.774   14.633   86.231   12.283 -7.456726 19.10490 
1 1 1  -28   12    9 o   57.976   11.064   41.222   14.169   44.310   21.408   38.815   18.901   58.856   15.612   55.321   14.667 3.535809 21.42123 
1 1 1  -28   12   10 o   66.524   10.155   53.612   14.996   56.824   21.854   50.755   20.615   66.807   14.672   63.117   14.546 3.690117 20.66074 
1 1 1  -28   12   11 o   60.310   10.882   44.724   14.491   43.069   21.219   46.172   19.837   57.641   15.656   59.981   14.573 -2.340706 21.38869 
1 1 1  -28   12   12 o   95.884   9.9794  110.662   21.615  104.235   33.679  115.163   28.186   89.153   17.101   96.238   13.117 -7.084862 21.55187 
1 1 1  -28   12   13 o  109.830   9.4539  144.482   23.571  165.518   37.877  131.186   30.113  114.243   14.811  102.636   13.096 11.60620 19.77052 
1 1 1  -28   12   14 o   50.377   13.056   32.544   15.200   22.897   26.357   37.352   18.606   46.044   17.718   53.494   14.714 -7.449173 23.03081 
1 1 1  -28   12   15 o   47.448   12.731   28.972   14.134   32.373   22.065   26.606   18.406   49.780   16.546   45.715   15.110 4.065762 22.40718 
1 1 1  -28   12   16 o   27.853   11.648   3.2809   12.447   21.676   18.181 -12.9448   17.076   42.268   14.984   25.502   11.896 16.76647 19.13222 
1 1 1  -28   12   17 o   46.526   12.942   28.099   14.305   43.843   22.247   17.000   18.679   56.668   16.271   39.567   14.991 17.10180 22.12374 
1 1 1  -28   13    1 o   72.320   8.7024   61.540   14.138   38.918   21.579   78.556   18.715   56.304   15.979   81.475   10.246 -25.17094 18.98173 
1 1 1  -28   13    2 o  146.548   7.9185  249.634   26.504  244.207   39.186  254.210   35.982  143.656   12.009  147.039   10.749 -3.383484 16.11686 
1 1 1  -28   13    3 o   86.238   12.752   89.656   24.450   89.656   24.450   0.0000   0.0000   86.238   12.752  ?   ?  0.000000 12.75151 
1 1 1  -28   13    4 o  127.823   7.9341  190.522   23.135  200.767   34.204  181.882   31.409  130.001   11.599  123.844   11.184 6.156578 16.11219 
1 1 1  -28   13    5 o  121.191   8.1108  171.677   22.404  155.414   32.747  185.987   30.718  113.646   12.792  125.249   10.804 -11.60229 16.74359 
1 1 1  -28   13    6 o   64.616   9.9668   50.118   14.289   51.803   20.220   48.438   20.197   64.480   14.075   62.218   14.439 2.262585 20.16416 
1 1 1  -28   13    7 o   30.962   11.382   9.3258   10.609   0.7073   14.690   18.719   15.336   29.134   12.440   40.529   13.797 -11.39577 18.57675 
1 1 1  -28   13    8 o  133.056   8.2907  207.983   25.163  223.995   37.471  194.831   33.959  136.269   12.121  127.203   11.779 9.065796 16.90201 
1 1 1  -28   13    9 o   65.643   9.8305   52.001   14.339   58.953   21.824   46.721   19.020   68.266   14.399   60.786   13.946 7.479992 20.04553 
1 1 1  -28   13   10 o   47.666   11.858   28.408   12.904   49.220   20.828   15.444   16.439   61.937   14.860   38.474   14.165 23.46214 20.52925 
1 1 1  -28   13   11 o  107.796   9.0332  138.303   22.118  111.196   34.066  158.056   29.080   92.593   16.661  114.161   11.258 -21.56787 20.10835 
1 1 1  -28   13   12 o  127.027   8.6666  191.439   25.086  178.726   38.118  201.153   33.319  119.405   14.203  128.658   11.415 -9.253136 18.22199 
1 1 1  -28   13   13 o   80.320   10.021   78.269   18.051  118.380   29.339   53.837   22.897   97.024   13.560   63.940   15.731 33.08462 20.76875 
1 1 1  -28   13   14 o   57.327   12.780   42.075   16.367   13.761   25.547   61.788   21.316   41.471   16.950   69.191   13.921 -27.72026 21.93400 
1 1 1  -28   13   15 o   72.826   11.026   65.898   17.833   58.610   27.027   71.518   23.732   65.028   17.672   73.975   14.513 -8.946510 22.86740 
1 1 1  -28   13   16 o   35.161   12.855   13.537   13.503  -8.2503   20.023   31.710   18.287   29.493   13.436   49.055   14.928 -19.56213 20.08467 
1 1 1  -28   14    1 o  105.946   7.8910  130.792   19.028  149.465   28.746  116.231   25.385  112.379   11.312   98.944   11.399 13.43497 16.05957 
1 1 1  -28   14    2 o  147.466   12.136  258.045   40.665  258.045   40.665   0.0000   0.0000  147.466   12.136  ?   ?  0.000000 12.13624 
1 1 1  -28   14    3 f  136.556   7.8766  217.269   24.553  248.464   36.528  191.559   33.161  144.950   11.077  127.010   11.514 17.93963 15.97722 
1 1 1  -28   14    4 f   31.703   10.413   11.383   8.7471   8.7105   14.236   13.005   11.087   33.308   12.965   34.364   11.730 -1.055698 17.48401 
1 1 1  -28   14    5 o   78.389   8.3575   72.432   14.787   70.426   22.781   73.892   19.439   75.628   13.642   78.375   11.132 -2.747070 17.60723 
1 1 1  -28   14    6 o   84.711   8.4437   84.634   16.179   97.875   25.315   75.491   21.036   89.696   12.663   78.820   12.022 10.87540 17.46105 
1 1 1  -28   14    7 o  133.364   8.0755  208.581   24.573  212.954   36.612  204.996   33.149  132.901   12.151  130.882   11.155 2.018753 16.49485 
1 1 1  -28   14    8 o   54.166   10.309   35.842   12.334   30.076   18.280   40.660   16.711   49.081   14.924   56.944   13.077 -7.862843 19.84263 
1 1 1  -28   14    9 f   58.745   10.278   42.097   13.337   79.348   20.593   15.184   17.504   80.653   11.460   38.891   14.559 41.76255 18.52875 
1 1 1  -28   14   10 o  136.432   8.6357  220.178   26.871  224.261   41.828  217.309   35.063  134.588   13.750  133.936   11.532 0.6523895 17.94537 
1 1 1  -28   14   11 o  112.749   8.8065  151.002   22.582  148.624   35.615  152.600   29.202  108.612   14.679  111.974   11.541 -3.361282 18.67328 
1 1 1  -28   14   12 o   83.935   9.6073   84.888   18.153  102.697   29.919   74.512   22.838   89.491   15.122   76.825   13.457 12.66583 20.24275 
1 1 1  -28   14   13 o   54.175   12.506   37.402   15.217   30.402   27.187   40.595   18.363   49.858   18.239   55.830   14.289 -5.971340 23.16967 
1 1 1  -28   14   14 o   45.488   12.678   26.496   13.712 -14.0056   25.253   43.430   16.329   31.860   14.725   58.281   12.590 -26.42158 19.37347 
1 1 1  -28   14   15 o   57.219   12.224   41.810   15.548   19.839   27.130   52.554   18.972   44.459   17.715   63.735   13.410 -19.27615 22.21820 
1 1 1  -28   15    2 f  187.636   8.2504  410.184   35.402  450.796   52.417  376.121   48.005  195.120   11.773  178.146   11.822 16.97369 16.68422 
1 1 1  -28   15    3 o   72.678   11.460   63.747   18.461   0.0000   0.0000   63.747   18.461  ?   ?    72.678   11.460 0.000000 11.45983 
1 1 1  -28   15    4 o  144.962   10.889  249.244   35.922   0.0000   0.0000  249.244   35.922  ?   ?   144.962   10.889 0.000000 10.88914 
1 1 1  -28   15    5 o  143.514   7.9736  240.846   26.130  256.533   38.925  227.979   35.254  146.500   11.687  138.284   11.217 8.216232 16.19900 
1 1 1  -28   15    6 o   76.911   8.6574   70.116   14.999   78.154   23.857   64.861   19.288   79.494   13.579   72.865   11.962 6.629158 18.09601 
1 1 1  -28   15    7 o   87.183   8.5742   89.968   16.915   60.340   25.901  112.003   22.336   68.318   16.684   96.759   10.224 -28.44074 19.56779 
1 1 1  -28   15    8 o   56.398   10.463   38.917   13.029   3.7249   19.064   69.758   17.847   33.961   14.322   75.928   10.537 -41.96746 17.78050 
1 1 1  -28   15    9 o   23.678   10.052   0.7488   9.4956   8.3748   20.956  -1.2215   10.652   37.269   15.306   23.868   10.393 13.40036 18.50074 
1 1 1  -28   15   10 o   40.083   12.007   19.764   11.896   30.353   23.548   16.135   13.785   49.743   17.091   37.681   13.071 12.06166 21.51671 
1 1 1  -28   15   11 o   48.875   11.376   29.896   12.506   28.064   20.894   30.919   15.611   47.665   16.105   49.279   13.447 -1.613682 20.98054 
1 1 1  -28   15   12 o   56.466   11.924   40.168   14.950   36.330   24.747   42.374   18.760   52.809   17.522   57.116   14.348 -4.307144 22.64725 
1 1 1  -28   15   13 o   68.592   14.011   60.793   21.286   0.0000   0.0000   60.793   21.286  ?   ?    68.592   14.011 0.000000 14.01116 
1 1 1  -28   15   14 o   68.449   11.091   58.301   16.808  106.541   29.877   35.962   20.331   90.505   14.920   52.068   15.719 38.43622 21.67196 
1 1 1  -28   15   15 o   32.609   12.250   10.653   12.414   2.7497   23.887   13.578   14.531   36.098   15.642   35.779   13.291 0.3183174 20.52611 
1 1 1  -28   16    1 f  197.845   8.3390  456.192   37.737  481.886   55.376  433.914   51.563  201.573   12.038  191.364   11.811 10.20955 16.86520 
1 1 1  -28   16    2 o  115.987   11.078  159.915   29.098   0.0000   0.0000  159.915   29.098  ?   ?   115.987   11.078 0.000000 11.07790 
1 1 1  -28   16    3 o  103.077   11.263  126.968   26.182   0.0000   0.0000  126.968   26.182  ?   ?   103.077   11.263 0.000000 11.26300 
1 1 1  -28   16    4 o  235.917   8.9122  652.539   48.113  639.011   70.358  664.421   65.941  230.258   13.387  235.744   12.243 -5.485947 18.14136 
1 1 1  -28   16    5 o   49.568   10.214   30.013   11.220   8.4534   17.343   45.531   14.714   35.209   14.118   61.141   10.898 -25.93161 17.83494 
1 1 1  -28   16    6 o  126.658   8.0874  188.402   23.360  158.426   34.676  213.309   31.608  113.630   13.580  133.787   10.387 -20.15709 17.09722 
1 1 1  -28   16    7 o  110.254   8.3638  143.408   20.982  122.392   31.545  160.083   28.099   99.145   14.291  115.494   10.736 -16.34917 17.87449 
1 1 1  -28   16    8 o   35.578   11.663   14.820   10.975   11.352   24.985   15.649   12.217   40.975   16.757   36.743   12.314 4.231991 20.79509 
1 1 1  -28   16    9 o   23.323   9.7129   1.8013   8.6016 -14.7226   23.816   4.2801   9.2242   31.098   14.347   25.761   10.308 5.337673 17.66587 
1 1 1  -28   16   10 o   41.006   12.594   20.716   12.977   56.206   26.921   9.9722   14.812   64.903   17.637   34.009   13.229 30.89383 22.04685 
1 1 1  -28   16   11 o   30.754   11.402   9.3978   10.685   2.4433   20.375   12.036   12.549   34.011   14.589   33.890   12.393 0.1211205 19.14219 
1 1 1  -28   16   12 o   75.882   12.298   72.155   20.662   0.0000   0.0000   72.155   20.662  ?   ?    75.882   12.298 0.000000 12.29801 
1 1 1  -28   16   13 f   34.742   11.018   14.639   9.8480 -13.0275   17.174   28.194   12.021   25.676   11.961   47.223   11.263 -21.54687 16.42922 
1 1 1  -28   16   14 o   35.369   11.698   14.956   11.032   5.4074   24.604   17.359   12.343   37.578   16.074   37.776   12.367 -0.1987877 20.28100 
1 1 1  -28   17    1 o   77.057   9.6066   70.535   16.602   82.603   25.551   61.718   21.841   81.986   14.103   70.669   13.977 11.31686 19.85622 
1 1 1  -28   17    2 o  132.447   11.193  208.743   33.668   0.0000   0.0000  208.743   33.668  ?   ?   132.447   11.193 0.000000 11.19345 
1 1 1  -28   17    3 o   51.569   11.468   32.731   13.207   28.064   23.507   34.883   15.965   49.189   17.069   52.916   13.204 -3.727406 21.57977 
1 1 1  -28   17    4 o   40.971   11.814   20.520   11.705   7.7838   19.725   27.443   14.542   36.508   14.904   47.023   13.037 -10.51525 19.80146 
1 1 1  -28   17    5 o  129.312   8.5061  196.829   25.076  218.733   38.435  180.597   33.088  134.294   12.633  122.289   11.955 12.00565 17.39287 
1 1 1  -28   17    6 o   41.315   11.534   21.060   11.340   22.671   15.809   19.353   16.276   43.323   13.983   41.105   14.206 2.217876 19.93323 
1 1 1  -28   17    7 o   96.754   9.3700  111.568   20.523  120.435   31.824  105.254   26.853   98.042   14.605   92.339   13.049 5.702568 19.58483 
1 1 1  -28   17    8 o   26.522   10.775   3.9008   10.249 -25.3733   20.330   13.876   11.867   25.548   12.226   35.143   12.131 -9.594841 17.22343 
1 1 1  -28   17    9 o   46.430   12.056   27.070   12.944   22.864   24.040   28.788   15.361   45.736   17.075   47.704   13.463 -1.968193 21.74368 
1 1 1  -28   17   10 o   14.727   7.1687 -13.4271   7.7526 -15.3177   19.377 -13.0668   8.4592   27.136   12.663   15.864   7.6667 11.27146 14.80265 
1 1 1  -28   17   11 o   74.991   12.099   70.208   20.092   0.0000   0.0000   70.208   20.092  ?   ?    74.991   12.099 0.000000 12.09896 
1 1 1  -28   17   12 o   54.808   10.779   37.474   13.061   55.492   22.492   28.306   16.043   64.780   15.377   46.912   13.917 17.86842 20.73969 
1 1 1  -28   17   13 o   67.749   9.8951   56.146   14.915   74.063   25.199   46.484   18.504   75.196   15.142   59.881   13.768 15.31475 20.46568 
1 1 1  -28   18    1 o  159.668   10.835  302.320   39.424   0.0000   0.0000  302.320   39.424  ?   ?   159.668   10.835 0.000000 10.83478 
1 1 1  -28   18    2 o   63.354   16.117   51.113   23.459   51.113   23.459   0.0000   0.0000   63.354   16.117  ?   ?  0.000000 16.11676 
1 1 1  -28   18    3 o   55.486   11.264   37.810   13.838   49.466   21.888   30.048   17.861   62.377   15.400   49.184   14.707 13.19321 21.29490 
1 1 1  -28   18    4 o   22.893   10.107  -2.6205   10.389 -28.2058   19.167   8.0235   12.363   23.965   11.571   31.238   12.104 -7.272354 16.74513 
1 1 1  -28   18    5 o   40.021   12.198   19.479   12.203   8.0456   19.641   26.669   15.574   36.408   14.869   46.302   13.706 -9.894009 20.22261 
1 1 1  -28   18    6 o   39.490   14.472   16.428   17.128   0.0000   0.0000   16.428   17.128  ?   ?    39.490   14.472 0.000000 14.47187 
1 1 1  -28   18    7 o   37.916   12.141   17.180   11.934   29.729   18.575   8.3580   15.575   48.685   15.088   33.692   13.423 14.99255 20.19477 
1 1 1  -28   18    8 o   62.604   11.131   48.285   15.389   41.417   22.987   53.863   20.716   56.373   16.642   64.926   14.305 -8.553246 21.94534 
1 1 1  -28   18    9 o  114.262   8.6444  155.202   22.475  140.445   34.248  166.365   29.786  105.308   14.577  116.910   11.253 -11.60165 18.41513 
1 1 1  -28   18   10 o   18.342   8.6099  -8.9366   9.1826  -8.2240   15.179  -9.3479   11.532   25.469   11.640   21.140   9.8325 4.328634 15.23689 
1 1 1  -28   18   11 o   33.219   11.802   12.168   11.283 -15.9854   16.899   34.814   15.157   24.596   11.587   52.132   12.782 -27.53588 17.25256 
1 1 1  -28   18   12 o   83.659   9.5411   84.698   17.972   69.461   28.130   95.205   23.361   71.556   17.333   87.508   11.957 -15.95198 21.05780 
1 1 1  -28   19    1 f  123.058   8.0385  177.459   22.553  192.957   35.594  167.064   29.151  126.476   12.437  118.316   10.869 8.159920 16.51692 
1 1 1  -28   19    2 o   22.318   8.9685   2.8745   7.0143 -22.4812   17.225   7.9151   7.6799   23.486   11.243   27.559   9.7418 -4.073019 14.87669 
1 1 1  -28   19    3 o  123.686   8.5692  180.260   24.147  169.295   37.117  188.306   31.796  117.188   14.099  125.252   11.191 -8.064217 18.00088 
1 1 1  -28   19    4 o   75.881   10.013   69.261   16.993   82.856   25.026   57.632   23.147   81.496   13.893   67.113   15.375 14.38336 20.72246 
1 1 1  -28   19    5 o  100.085   8.8692  118.793   20.139  133.741   30.905  107.762   26.550  104.219   13.234   93.675   12.689 10.54388 18.33448 
1 1 1  -28   19    6 o   47.718   12.670   28.586   14.091   26.542   21.485   30.129   18.667   47.183   16.321   48.978   15.117 -1.795528 22.24588 
1 1 1  -28   19    7 o   77.184   9.4831   71.590   16.427   24.031   25.521  105.232   21.465   46.894   17.575   93.479   10.181 -46.58484 20.31113 
1 1 1  -28   19    8 f   81.938   9.2858   80.650   17.135   86.610   26.378   76.299   22.538   82.436   14.487   77.989   13.068 4.447258 19.50990 
1 1 1  -28   19    9 o   97.705   9.1463  114.404   20.248  105.419   30.472  121.508   27.094   90.425   15.241   99.115   12.180 -8.689697 19.51052 
1 1 1  -28   19   10 o   74.989   10.112   68.588   16.941   69.583   25.700   67.824   22.528   72.588   15.887   72.662   14.033 -0.7380676E-01 21.19684 
1 1 1  -28   19   11 o  108.882   8.9441  141.897   22.128  119.255   33.023  160.349   29.811   95.802   15.571  114.236   11.542 -18.43441 19.38181 
1 1 1  -28   20    1 o   46.191   15.993   24.789   20.634   24.789   20.634   0.0000   0.0000   46.191   15.993  ?   ?  0.000000 15.99329 
1 1 1  -28   20    2 o  189.495   8.6393  422.338   37.431  379.944   55.388  457.975   50.783  176.258   13.818  195.543   11.378 -19.28534 17.89960 
1 1 1  -28   20    3 o   57.608   16.327   42.729   22.543   42.729   22.543   0.0000   0.0000   57.608   16.327  ?   ?  0.000000 16.32670 
1 1 1  -28   20    4 o   39.703   12.412   19.058   12.540   35.589   17.676   2.3114   17.792   52.956   14.249   32.357   13.749 20.59941 19.80102 
1 1 1  -28   20    5 o  104.550   8.7318  129.573   20.737  129.919   31.645  129.312   27.453  102.228   13.860  103.055   11.835 -0.8268433 18.22532 
1 1 1  -28   20    6 o   45.359   12.365   25.812   13.207   20.134   18.688   31.479   18.669   42.285   15.170   49.779   15.070 -7.493637 21.38282 
1 1 1  -28   20    7 o   93.174   9.0958  103.841   19.181   86.083   27.737  120.117   26.555   81.690   15.375   98.846   11.962 -17.15666 19.48026 
1 1 1  -28   20    8 o   46.739   11.721   27.551   12.534   33.956   18.289   21.877   17.213   51.223   14.767   42.666   14.614 8.557007 20.77574 
1 1 1  -28   20    9 o   50.200   11.790   31.857   13.335   29.967   20.579   33.226   17.508   48.502   15.974   50.646   14.400 -2.144245 21.50632 
1 1 1  -28   20   10 o   48.987   11.951   30.414   13.300   27.363   20.828   32.515   17.283   46.905   16.075   50.129   14.325 -3.223240 21.53178 
1 1 1  -28   21    1 o  183.224   12.731  406.961   53.143  406.961   53.143   0.0000   0.0000  183.224   12.731  ?   ?  0.000000 12.73130 
1 1 1  -28   21    2 o  132.657   12.960  214.811   38.909  214.811   38.909   0.0000   0.0000  132.657   12.960  ?   ?  0.000000 12.95966 
1 1 1  -28   21    3 o   59.443   17.560   46.029   25.585   46.029   25.585   0.0000   0.0000   59.443   17.560  ?   ?  0.000000 17.55995 
1 1 1  -28   21    4 o   92.679   14.982  108.560   30.746  108.560   30.746   0.0000   0.0000   92.679   14.982  ?   ?  0.000000 14.98198 
1 1 1  -28   21    5 o   49.434   16.401   30.534   21.681   30.534   21.681   0.0000   0.0000   49.434   16.401  ?   ?  0.000000 16.40089 
1 1 1  -28   21    6 o   32.909   11.805   11.594   11.316   14.256   17.094   9.5172   15.098   37.859   14.341   33.860   13.302 3.999302 19.56035 
1 1 1  -28   21    7 o   13.994   6.9266 -18.6161   8.2630 -13.7008   10.704 -25.8659   12.999   18.631   8.9039   18.139   8.9231 0.4913845 12.60559 
1 1 1  -28   21    8 o   50.421   11.868   32.136   13.488   31.403   19.141   32.859   19.011   49.369   15.319   50.366   15.199 -0.9973488 21.57958 
1 1 1  -28   21    9 o   35.186   12.522   13.723   12.708   6.7858   18.569   19.835   17.429   34.622   14.332   41.329   14.669 -6.706383 20.50826 
1 1 1  -28   22    1 o   46.000   14.924   25.803   17.995   25.803   17.995   0.0000   0.0000   46.000   14.924  ?   ?  0.000000 14.92438 
1 1 1  -28   22    2 o  100.441   14.928  126.792   33.329  126.792   33.329   0.0000   0.0000  100.441   14.928  ?   ?  0.000000 14.92812 
1 1 1  -28   22    3 o   23.558   11.309 -23.5674   17.700 -23.5674   17.700   0.0000   0.0000   23.558   11.309  ?   ?  0.000000 11.30927 
1 1 1  -28   22    4 o   37.510   15.551   7.9455   21.911   7.9455   21.911   0.0000   0.0000   37.510   15.551  ?   ?  0.000000 15.55140 
1 1 1  -28   22    5 o   66.548   16.472   58.598   24.993   58.598   24.993   0.0000   0.0000   66.548   16.472  ?   ?  0.000000 16.47182 
1 1 1  -28   22    6 o   61.339   15.579   49.482   21.944   49.482   21.944   0.0000   0.0000   61.339   15.579  ?   ?  0.000000 15.57870 
1 1 1  -28   22    7 o   45.536   11.660   26.149   12.223   2.4712   18.981   42.926   15.977   32.990   14.115   58.274   12.344 -25.28390 18.75140 
1 1 1  -28   23    3 o   21.187   10.509 -43.4199   19.395 -43.4199   19.395   0.0000   0.0000   21.187   10.509  ?   ?  0.000000 10.50913 
1 1 1  -28   23    4 o   38.755   15.675   11.406   21.580   11.406   21.580   0.0000   0.0000   38.755   15.675  ?   ?  0.000000 15.67514 
1 1 1  -28   23    5 o   56.832   16.699   42.826   23.190   42.826   23.190   0.0000   0.0000   56.832   16.699  ?   ?  0.000000 16.69910 
1 1 1  -28   23    6 o   49.250   16.376   30.777   21.613   30.777   21.613   0.0000   0.0000   49.250   16.376  ?   ?  0.000000 16.37602 
1 1 1  -28   24    1 o   29.334   11.460   6.9105   11.154   14.305   20.866   3.9522   13.198   39.906   15.649   29.209   12.086 10.69620 19.77295 
1 1 1  -28   24    2 o   91.879   15.807  109.033   32.095  109.033   32.095   0.0000   0.0000   91.879   15.807  ?   ?  0.000000 15.80746 
1 1 1  -28   24    3 o   18.519   8.5314  -5.9802   8.3786  -4.1170   20.909  -6.3366   9.1450   31.932   14.205   19.403   8.9293 12.52898 16.77802 
1 1 1  -28   24    4 o   53.677   17.569   37.613   24.910   37.613   24.910   0.0000   0.0000   53.677   17.569  ?   ?  0.000000 17.56915 
1 1 1  -28   24    5 o   27.189   12.478 -10.1454   17.685 -10.1454   17.685   0.0000   0.0000   27.189   12.478  ?   ?  0.000000 12.47751 
1 1 1  -28   25    1 o   87.158   8.7464   90.771   17.240  132.762   27.994   65.117   21.881  103.875   11.975   71.478   13.854 32.39737 18.31195 
1 1 1  -28   25    2 o   50.342   11.367   31.789   12.807   68.697   21.478   11.425   15.954   73.762   13.186   35.479   13.749 38.28341 19.05003 
1 1 1  -28   25    3 o   47.737   11.313   28.604   12.189   24.478   24.306   29.990   14.089   46.351   17.195   48.592   12.558 -2.241398 21.29219 
1 1 1  -28   26    1 o   68.579   9.9416   57.244   15.174   44.189   26.456   63.645   18.524   57.532   18.034   71.636   11.682 -14.10369 21.48759 
1 1 1  -27  -43    1 o   22.698   11.578   26.732   34.614   0.0000   0.0000   26.732   34.614  ?   ?    22.698   11.578 0.000000 11.57832 
1 1 1  -27  -43    2 o   21.321   10.912   11.805   33.068   0.0000   0.0000   11.805   33.068  ?   ?    21.321   10.912 0.000000 10.91166 
1 1 1  -27  -43    3 o   20.460   10.512   4.7972   34.072   0.0000   0.0000   4.7972   34.072  ?   ?    20.460   10.512 0.000000 10.51249 
1 1 1  -27  -42    1 o   21.284   10.284   3.0713   15.205   0.0000   0.0000   3.0713   15.205  ?   ?    21.284   10.284 0.000000 10.28398 
1 1 1  -27  -42    2 o   22.382   11.294   5.7077   27.353   0.0000   0.0000   5.7077   27.353  ?   ?    22.382   11.294 0.000000 11.29430 
1 1 1  -27  -42    3 o   18.793   9.6611 -40.6077   29.257   0.0000   0.0000 -40.6077   29.257  ?   ?    18.793   9.6611 0.000000 9.661134 
1 1 1  -27  -42    4 o   19.403   9.9631 -24.7716   30.072   0.0000   0.0000 -24.7716   30.072  ?   ?    19.403   9.9631 0.000000 9.963148 
1 1 1  -27  -41    1 o   24.040   11.231   8.6466   15.318   0.0000   0.0000   8.6466   15.318  ?   ?    24.040   11.231 0.000000 11.23116 
1 1 1  -27  -41    2 o   29.104   12.754   24.114   16.267   0.0000   0.0000   24.114   16.267  ?   ?    29.104   12.754 0.000000 12.75445 
1 1 1  -27  -41    3 o   24.602   12.401   14.597   32.464   0.0000   0.0000   14.597   32.464  ?   ?    24.602   12.401 0.000000 12.40072 
1 1 1  -27  -41    4 o   24.361   12.276   19.415   31.695   0.0000   0.0000   19.415   31.695  ?   ?    24.361   12.276 0.000000 12.27582 
1 1 1  -27  -41    5 o   20.680   10.559 -15.1057   29.320   0.0000   0.0000 -15.1057   29.320  ?   ?    20.680   10.559 0.000000 10.55855 
1 1 1  -27  -40    1 o   21.062   9.9409  -0.2890   12.544   0.0000   0.0000  -0.2890   12.544  ?   ?    21.062   9.9409 0.000000 9.940861 
1 1 1  -27  -40    2 o   16.397   8.0983 -13.4579   11.073   0.0000   0.0000 -13.4579   11.073  ?   ?    16.397   8.0983 0.000000 8.098295 
1 1 1  -27  -40    3 o   19.390   9.2726  -3.0953   11.646   0.0000   0.0000  -3.0953   11.646  ?   ?    19.390   9.2726 0.000000 9.272593 
1 1 1  -27  -40    4 f   25.868   12.929   15.486   31.752   0.0000   0.0000   15.486   31.752  ?   ?    25.868   12.929 0.000000 12.92890 
1 1 1  -27  -40    5 o   16.081   8.2931 -83.3133   23.961   0.0000   0.0000 -83.3133   23.961  ?   ?    16.081   8.2931 0.000000 8.293084 
1 1 1  -27  -40    6 o   20.308   10.368 -29.8051   28.256   0.0000   0.0000 -29.8051   28.256  ?   ?    20.308   10.368 0.000000 10.36819 
1 1 1  -27  -39    1 o   18.066   8.5169  -3.8737   9.1582   0.0000   0.0000  -3.8737   9.1582  ?   ?    18.066   8.5169 0.000000 8.516922 
1 1 1  -27  -39    2 o   10.948   5.5615 -23.6859   7.3706   0.0000   0.0000 -23.6859   7.3706  ?   ?    10.948   5.5615 0.000000 5.561451 
1 1 1  -27  -39    3 o   29.095   11.980   17.050   12.884   0.0000   0.0000   17.050   12.884  ?   ?    29.095   11.980 0.000000 11.98034 
1 1 1  -27  -39    4 o   33.040   12.531   24.126   13.062   0.0000   0.0000   24.126   13.062  ?   ?    33.040   12.531 0.000000 12.53148 
1 1 1  -27  -39    5 o   23.283   11.733 -14.1880   28.944   0.0000   0.0000 -14.1880   28.944  ?   ?    23.283   11.733 0.000000 11.73267 
1 1 1  -27  -39    6 o   25.973   12.972   13.340   31.701   0.0000   0.0000   13.340   31.701  ?   ?    25.973   12.972 0.000000 12.97181 
1 1 1  -27  -38    1 o   14.443   7.1073 -13.1214   8.2697   0.0000   0.0000 -13.1214   8.2697  ?   ?    14.443   7.1073 0.000000 7.107304 
1 1 1  -27  -38    2 o   21.212   9.3175   2.8573   8.7272   0.0000   0.0000   2.8573   8.7272  ?   ?    21.212   9.3175 0.000000 9.317544 
1 1 1  -27  -38    3 o   24.092   10.453   6.6545   10.694   0.0000   0.0000   6.6545   10.694  ?   ?    24.092   10.453 0.000000 10.45283 
1 1 1  -27  -38    4 o   21.467   9.7354   2.2008   10.364   0.0000   0.0000   2.2008   10.364  ?   ?    21.467   9.7354 0.000000 9.735437 
1 1 1  -27  -38    5 o   20.876   10.598 -41.2792   26.502   0.0000   0.0000 -41.2792   26.502  ?   ?    20.876   10.598 0.000000 10.59845 
1 1 1  -27  -38    8 o   32.151   15.645   66.142   36.854   0.0000   0.0000   66.142   36.854  ?   ?    32.151   15.645 0.000000 15.64538 
1 1 1  -27  -37    1 o   23.968   10.270   4.8515   10.074   0.0000   0.0000   4.8515   10.074  ?   ?    23.968   10.270 0.000000 10.26962 
1 1 1  -27  -37    2 o   27.894   11.618   10.561   12.310   0.0000   0.0000   10.561   12.310  ?   ?    27.894   11.618 0.000000 11.61823 
1 1 1  -27  -37    3 o   12.975   6.4876 -18.2103   8.0327   0.0000   0.0000 -18.2103   8.0327  ?   ?    12.975   6.4876 0.000000 6.487569 
1 1 1  -27  -37    4 o   26.870   13.152  -4.0312   27.156   0.0000   0.0000  -4.0312   27.156  ?   ?    26.870   13.152 0.000000 13.15205 
1 1 1  -27  -37    5 o   23.919   10.178   6.7191   9.7752   0.0000   0.0000   6.7191   9.7752  ?   ?    23.919   10.178 0.000000 10.17841 
1 1 1  -27  -37    6 o   12.204   6.1372 -19.1643   7.7042   0.0000   0.0000 -19.1643   7.7042  ?   ?    12.204   6.1372 0.000000 6.137154 
1 1 1  -27  -37    7 o   30.769   14.941   32.023   33.129   0.0000   0.0000   32.023   33.129  ?   ?    30.769   14.941 0.000000 14.94101 
1 1 1  -27  -37    8 o   25.661   12.616   3.2667   25.862   0.0000   0.0000   3.2667   25.862  ?   ?    25.661   12.616 0.000000 12.61609 
1 1 1  -27  -37    9 o   23.387   11.787 -16.6690   29.296   0.0000   0.0000 -16.6690   29.296  ?   ?    23.387   11.787 0.000000 11.78744 
1 1 1  -27  -36    2 o   38.906   13.202   25.570   14.041   0.0000   0.0000   25.570   14.041  ?   ?    38.906   13.202 0.000000 13.20172 
1 1 1  -27  -36    3 o   15.276   7.7779 -48.9282   15.046   0.0000   0.0000 -48.9282   15.046  ?   ?    15.276   7.7779 0.000000 7.777949 
1 1 1  -27  -36    4 f   26.753   11.330   8.4037   12.014   0.0000   0.0000   8.4037   12.014  ?   ?    26.753   11.330 0.000000 11.32988 
1 1 1  -27  -36    5 o   18.316   8.6625  -5.8102   9.6152   0.0000   0.0000  -5.8102   9.6152  ?   ?    18.316   8.6625 0.000000 8.662477 
1 1 1  -27  -36    6 o   22.342   9.6602   4.1157   9.0708   0.0000   0.0000   4.1157   9.0708  ?   ?    22.342   9.6602 0.000000 9.660159 
1 1 1  -27  -36    7 o   20.665   8.8854   3.3670   7.5916   0.0000   0.0000   3.3670   7.5916  ?   ?    20.665   8.8854 0.000000 8.885437 
1 1 1  -27  -36    8 o   39.073   17.924   74.074   36.439   0.0000   0.0000   74.074   36.439  ?   ?    39.073   17.924 0.000000 17.92366 
1 1 1  -27  -36    9 o   35.475   16.751   61.578   35.686   0.0000   0.0000   61.578   35.686  ?   ?    35.475   16.751 0.000000 16.75083 
1 1 1  -27  -36   10 o   38.028   17.772   87.165   38.400   0.0000   0.0000   87.165   38.400  ?   ?    38.028   17.772 0.000000 17.77185 
1 1 1  -27  -35    1 o   55.176   11.022   43.072   13.453   0.0000   0.0000   43.072   13.453  ?   ?    55.176   11.022 0.000000 11.02205 
1 1 1  -27  -35    2 f   38.728   16.184   26.475   24.004   0.0000   0.0000   26.475   24.004  ?   ?    38.728   16.184 0.000000 16.18415 
1 1 1  -27  -35    3 o   23.737   10.555   1.3229   11.532   0.0000   0.0000   1.3229   11.532  ?   ?    23.737   10.555 0.000000 10.55477 
1 1 1  -27  -35    4 o   20.210   9.2214  -2.1462   9.4778   0.0000   0.0000  -2.1462   9.4778  ?   ?    20.210   9.2214 0.000000 9.221447 
1 1 1  -27  -35    5 o   33.018   11.886   17.151   11.485   0.0000   0.0000   17.151   11.485  ?   ?    33.018   11.886 0.000000 11.88636 
1 1 1  -27  -35    6 o   40.997   12.294   28.108   12.468   0.0000   0.0000   28.108   12.468  ?   ?    40.997   12.294 0.000000 12.29430 
1 1 1  -27  -35    7 o   17.653   8.4743  -8.6960   9.9366   0.0000   0.0000  -8.6960   9.9366  ?   ?    17.653   8.4743 0.000000 8.474322 
1 1 1  -27  -35    8 o   16.074   7.7540  -8.7204   8.5580   0.0000   0.0000  -8.7204   8.5580  ?   ?    16.074   7.7540 0.000000 7.754039 
1 1 1  -27  -35    9 f   24.840   10.781   7.2595   11.385   0.0000   0.0000   7.2595   11.385  ?   ?    24.840   10.781 0.000000 10.78110 
1 1 1  -27  -35   10 o   23.172   11.666 -27.9118   28.258   0.0000   0.0000 -27.9118   28.258  ?   ?    23.172   11.666 0.000000 11.66574 
1 1 1  -27  -35   11 o   32.869   15.795   44.989   34.722   0.0000   0.0000   44.989   34.722  ?   ?    32.869   15.795 0.000000 15.79496 
1 1 1  -27  -34    1 o   25.087   11.964 -13.9345   19.114   0.0000   0.0000 -13.9345   19.114  ?   ?    25.087   11.964 0.000000 11.96420 
1 1 1  -27  -34    2 o   36.431   12.342   19.263   12.272   0.0000   0.0000   19.263   12.272  ?   ?    36.431   12.342 0.000000 12.34246 
1 1 1  -27  -34    3 o   24.156   9.9108   4.9338   8.7758   0.0000   0.0000   4.9338   8.7758  ?   ?    24.156   9.9108 0.000000 9.910795 
1 1 1  -27  -34    4 f   21.286   9.8135  -3.9724   11.116   0.0000   0.0000  -3.9724   11.116  ?   ?    21.286   9.8135 0.000000 9.813498 
1 1 1  -27  -34    5 o   44.395   12.091   30.229   12.635   0.0000   0.0000   30.229   12.635  ?   ?    44.395   12.091 0.000000 12.09066 
1 1 1  -27  -34    6 o   35.258   12.090   19.462   11.782   0.0000   0.0000   19.462   11.782  ?   ?    35.258   12.090 0.000000 12.09025 
1 1 1  -27  -34    7 o   20.102   9.3376  -3.8770   10.349   0.0000   0.0000  -3.8770   10.349  ?   ?    20.102   9.3376 0.000000 9.337609 
1 1 1  -27  -34    8 o   51.527   12.104   42.789   14.053   0.0000   0.0000   42.789   14.053  ?   ?    51.527   12.104 0.000000 12.10391 
1 1 1  -27  -34    9 o   42.723   12.672   32.047   13.303   0.0000   0.0000   32.047   13.303  ?   ?    42.723   12.672 0.000000 12.67241 
1 1 1  -27  -34   10 f   19.185   8.8595  -1.9639   9.1149   0.0000   0.0000  -1.9639   9.1149  ?   ?    19.185   8.8595 0.000000 8.859534 
1 1 1  -27  -34   11 o   37.103   17.326   59.838   36.383   0.0000   0.0000   59.838   36.383  ?   ?    37.103   17.326 0.000000 17.32604 
1 1 1  -27  -34   12 o   28.966   13.883   15.303   26.425   0.0000   0.0000   15.303   26.425  ?   ?    28.966   13.883 0.000000 13.88269 
1 1 1  -27  -33    2 o   59.203   10.880   47.266   14.223   0.0000   0.0000   47.266   14.223  ?   ?    59.203   10.880 0.000000 10.88046 
1 1 1  -27  -33    3 o   31.315   11.794   12.257   11.522   0.0000   0.0000   12.257   11.522  ?   ?    31.315   11.794 0.000000 11.79351 
1 1 1  -27  -33    4 o   15.757   7.5336  -8.6901   7.6801   0.0000   0.0000  -8.6901   7.6801  ?   ?    15.757   7.5336 0.000000 7.533637 
1 1 1  -27  -33    5 o   30.428   12.198   11.051   12.944   0.0000   0.0000   11.051   12.944  ?   ?    30.428   12.198 0.000000 12.19840 
1 1 1  -27  -33    6 o   33.991   11.997   16.923   11.643   0.0000   0.0000   16.923   11.643  ?   ?    33.991   11.997 0.000000 11.99671 
1 1 1  -27  -33    7 o   20.342   9.3066  -2.7476   9.7370   0.0000   0.0000  -2.7476   9.7370  ?   ?    20.342   9.3066 0.000000 9.306575 
1 1 1  -27  -33    8 o   41.928   11.422   26.881   11.274   0.0000   0.0000   26.881   11.274  ?   ?    41.928   11.422 0.000000 11.42218 
1 1 1  -27  -33    9 o   35.087   16.331   23.890   31.906   0.0000   0.0000   23.890   31.906  ?   ?    35.087   16.331 0.000000 16.33131 
1 1 1  -27  -33   10 o   40.356   12.474   27.903   12.705   0.0000   0.0000   27.903   12.705  ?   ?    40.356   12.474 0.000000 12.47379 
1 1 1  -27  -33   11 o   19.295   9.0434  -4.0418   10.065   0.0000   0.0000  -4.0418   10.065  ?   ?    19.295   9.0434 0.000000 9.043366 
1 1 1  -27  -33   12 o   32.824   15.684   29.829   33.173   0.0000   0.0000   29.829   33.173  ?   ?    32.824   15.684 0.000000 15.68367 
1 1 1  -27  -33   13 o   25.428   12.440  -4.3626   24.207   0.0000   0.0000  -4.3626   24.207  ?   ?    25.428   12.440 0.000000 12.44005 
1 1 1  -27  -32    1 o  116.603   14.393  189.857   37.657   0.0000   0.0000  189.857   37.657  ?   ?   116.603   14.393 0.000000 14.39287 
1 1 1  -27  -32    2 o   38.484   12.496   20.199   12.614   0.0000   0.0000   20.199   12.614  ?   ?    38.484   12.496 0.000000 12.49616 
1 1 1  -27  -32    3 o   30.161   11.687   9.9494   11.527   0.0000   0.0000   9.9494   11.527  ?   ?    30.161   11.687 0.000000 11.68733 
1 1 1  -27  -32    4 o   40.781   11.476   23.128   11.178   0.0000   0.0000   23.128   11.178  ?   ?    40.781   11.476 0.000000 11.47563 
1 1 1  -27  -32    5 o   40.710   12.315   23.949   12.470   0.0000   0.0000   23.949   12.470  ?   ?    40.710   12.315 0.000000 12.31490 
1 1 1  -27  -32    6 o   69.463   12.100   68.645   18.568   0.0000   0.0000   68.645   18.568  ?   ?    69.463   12.100 0.000000 12.09962 
1 1 1  -27  -32    7 o   38.308   11.706   21.545   11.229   0.0000   0.0000   21.545   11.229  ?   ?    38.308   11.706 0.000000 11.70614 
1 1 1  -27  -32    8 o   45.454   12.053   31.163   12.762   0.0000   0.0000   31.163   12.762  ?   ?    45.454   12.053 0.000000 12.05308 
1 1 1  -27  -32    9 o   58.295   11.146   49.518   14.353   0.0000   0.0000   49.518   14.353  ?   ?    58.295   11.146 0.000000 11.14610 
1 1 1  -27  -32   10 o   27.585   10.752   10.011   9.8017   0.0000   0.0000   10.011   9.8017  ?   ?    27.585   10.752 0.000000 10.75242 
1 1 1  -27  -32   11 o   22.216   10.059   0.2206   11.011   0.0000   0.0000   0.2206   11.011  ?   ?    22.216   10.059 0.000000 10.05917 
1 1 1  -27  -32   12 o   47.510   12.225   37.714   13.391   0.0000   0.0000   37.714   13.391  ?   ?    47.510   12.225 0.000000 12.22486 
1 1 1  -27  -32   13 o   29.965   14.600   9.5752   32.374   0.0000   0.0000   9.5752   32.374  ?   ?    29.965   14.600 0.000000 14.59985 
1 1 1  -27  -32   14 o   24.078   11.896 -14.1707   23.973   0.0000   0.0000 -14.1707   23.973  ?   ?    24.078   11.896 0.000000 11.89594 
1 1 1  -27  -31    1 o   35.142   15.153   6.3492   22.197   0.0000   0.0000   6.3492   22.197  ?   ?    35.142   15.153 0.000000 15.15265 
1 1 1  -27  -31    2 o   44.526   16.212   27.579   21.444   0.0000   0.0000   27.579   21.444  ?   ?    44.526   16.212 0.000000 16.21220 
1 1 1  -27  -31    3 o   31.641   11.986   11.209   11.941   0.0000   0.0000   11.209   11.941  ?   ?    31.641   11.986 0.000000 11.98627 
1 1 1  -27  -31    4 o   55.036   11.375   40.635   13.878   0.0000   0.0000   40.635   13.878  ?   ?    55.036   11.375 0.000000 11.37549 
1 1 1  -27  -31    5 o   21.969   9.5985   0.0918   9.1513   0.0000   0.0000   0.0918   9.1513  ?   ?    21.969   9.5985 0.000000 9.598527 
1 1 1  -27  -31    6 o   38.817   12.393   21.346   12.442   0.0000   0.0000   21.346   12.442  ?   ?    38.817   12.393 0.000000 12.39278 
1 1 1  -27  -31    7 o   25.690   10.710   4.8830   10.474   0.0000   0.0000   4.8830   10.474  ?   ?    25.690   10.710 0.000000 10.71002 
1 1 1  -27  -31    8 o   40.693   12.269   24.502   12.392   0.0000   0.0000   24.502   12.392  ?   ?    40.693   12.269 0.000000 12.26913 
1 1 1  -27  -31    9 o   17.743   8.2457  -4.8700   8.0853   0.0000   0.0000  -4.8700   8.0853  ?   ?    17.743   8.2457 0.000000 8.245693 
1 1 1  -27  -31   10 f   19.311   9.0149  -5.5154   9.8369   0.0000   0.0000  -5.5154   9.8369  ?   ?    19.311   9.0149 0.000000 9.014889 
1 1 1  -27  -31   11 f   37.673   11.457   21.832   10.774   0.0000   0.0000   21.832   10.774  ?   ?    37.673   11.457 0.000000 11.45716 
1 1 1  -27  -31   12 o   75.068   10.149   80.975   17.018   0.0000   0.0000   80.975   17.018  ?   ?    75.068   10.149 0.000000 10.14877 
1 1 1  -27  -31   13 o   39.054   11.885   25.333   11.591   0.0000   0.0000   25.333   11.591  ?   ?    39.054   11.885 0.000000 11.88499 
1 1 1  -27  -31   14 o   24.057   12.055 -30.8635   28.466   0.0000   0.0000 -30.8635   28.466  ?   ?    24.057   12.055 0.000000 12.05532 
1 1 1  -27  -31   15 o   31.733   15.241   21.826   32.223   0.0000   0.0000   21.826   32.223  ?   ?    31.733   15.241 0.000000 15.24062 
1 1 1  -27  -30    1 o   38.831   13.057   18.929   13.735   0.0000   0.0000   18.929   13.735  ?   ?    38.831   13.057 0.000000 13.05744 
1 1 1  -27  -30    2 o   42.586   15.758   22.834   20.389   0.0000   0.0000   22.834   20.389  ?   ?    42.586   15.758 0.000000 15.75783 
1 1 1  -27  -30    3 o   43.620   16.902   24.154   24.106   0.0000   0.0000   24.154   24.106  ?   ?    43.620   16.902 0.000000 16.90170 
1 1 1  -27  -30    4 o   22.842   10.241  -2.8020   11.096   0.0000   0.0000  -2.8020   11.096  ?   ?    22.842   10.241 0.000000 10.24128 
1 1 1  -27  -30    5 o   43.654   11.599   25.717   11.804   0.0000   0.0000   25.717   11.804  ?   ?    43.654   11.599 0.000000 11.59917 
1 1 1  -27  -30    6 f   49.693   11.961   33.868   13.461   0.0000   0.0000   33.868   13.461  ?   ?    49.693   11.961 0.000000 11.96141 
1 1 1  -27  -30    7 o   26.526   11.398   3.1044   12.474   0.0000   0.0000   3.1044   12.474  ?   ?    26.526   11.398 0.000000 11.39760 
1 1 1  -27  -30    8 f   26.477   10.884   5.7865   10.609   0.0000   0.0000   5.7865   10.609  ?   ?    26.477   10.884 0.000000 10.88361 
1 1 1  -27  -30    9 o   37.000   15.891   17.492   24.230   0.0000   0.0000   17.492   24.230  ?   ?    37.000   15.891 0.000000 15.89108 
1 1 1  -27  -30   10 o   23.436   11.148 -11.3114   16.375   0.0000   0.0000 -11.3114   16.375  ?   ?    23.436   11.148 0.000000 11.14776 
1 1 1  -27  -30   11 o   32.285   11.805   14.834   11.387   0.0000   0.0000   14.834   11.387  ?   ?    32.285   11.805 0.000000 11.80469 
1 1 1  -27  -30   12 o   29.584   11.583   11.772   11.416   0.0000   0.0000   11.772   11.416  ?   ?    29.584   11.583 0.000000 11.58316 
1 1 1  -27  -30   13 o   33.190   11.637   17.155   10.942   0.0000   0.0000   17.155   10.942  ?   ?    33.190   11.637 0.000000 11.63672 
1 1 1  -27  -30   14 o   31.791   12.225   16.383   12.542   0.0000   0.0000   16.383   12.542  ?   ?    31.791   12.225 0.000000 12.22497 
1 1 1  -27  -30   15 o   32.375   15.405   19.195   31.316   0.0000   0.0000   19.195   31.316  ?   ?    32.375   15.405 0.000000 15.40466 
1 1 1  -27  -30   16 f   31.770   15.247   19.699   32.118   0.0000   0.0000   19.699   32.118  ?   ?    31.770   15.247 0.000000 15.24712 
1 1 1  -27  -29    1 o   51.863   12.830   34.911   15.169   0.0000   0.0000   34.911   15.169  ?   ?    51.863   12.830 0.000000 12.83018 
1 1 1  -27  -29    2 o   55.725   11.878   39.902   14.709   0.0000   0.0000   39.902   14.709  ?   ?    55.725   11.878 0.000000 11.87777 
1 1 1  -27  -29    3 o   67.596   18.103   66.488   28.611   0.0000   0.0000   66.488   28.611  ?   ?    67.596   18.103 0.000000 18.10258 
1 1 1  -27  -29    4 o   40.872   16.482   17.609   23.781   0.0000   0.0000   17.609   23.781  ?   ?    40.872   16.482 0.000000 16.48223 
1 1 1  -27  -29    5 o   56.082   10.778   40.620   13.353   0.0000   0.0000   40.620   13.353  ?   ?    56.082   10.778 0.000000 10.77767 
1 1 1  -27  -29    6 o   35.759   12.345   16.356   12.290   0.0000   0.0000   16.356   12.290  ?   ?    35.759   12.345 0.000000 12.34523 
1 1 1  -27  -29    7 o   29.772   11.680   8.9115   11.629   0.0000   0.0000   8.9115   11.629  ?   ?    29.772   11.680 0.000000 11.68045 
1 1 1  -27  -29    8 o   60.484   10.073   47.748   13.476   0.0000   0.0000   47.748   13.476  ?   ?    60.484   10.073 0.000000 10.07299 
1 1 1  -27  -29    9 o   70.047   11.038   66.080   17.139   0.0000   0.0000   66.080   17.139  ?   ?    70.047   11.038 0.000000 11.03838 
1 1 1  -27  -29   10 o   37.818   12.256   20.542   12.137   0.0000   0.0000   20.542   12.137  ?   ?    37.818   12.256 0.000000 12.25590 
1 1 1  -27  -29   11 o   23.150   10.176   0.8900   10.425   0.0000   0.0000   0.8900   10.425  ?   ?    23.150   10.176 0.000000 10.17565 
1 1 1  -27  -29   12 o   14.174   6.9087 -11.2980   7.2688   0.0000   0.0000 -11.2980   7.2688  ?   ?    14.174   6.9087 0.000000 6.908697 
1 1 1  -27  -29   13 o   31.788   14.468   8.9127   23.141   0.0000   0.0000   8.9127   23.141  ?   ?    31.788   14.468 0.000000 14.46773 
1 1 1  -27  -29   14 o   14.361   7.1089 -16.6074   8.7113   0.0000   0.0000 -16.6074   8.7113  ?   ?    14.361   7.1089 0.000000 7.108922 
1 1 1  -27  -29   15 o   59.275   10.262   51.292   13.440   0.0000   0.0000   51.292   13.440  ?   ?    59.275   10.262 0.000000 10.26183 
1 1 1  -27  -29   16 o   30.214   14.471   7.4920   28.603   0.0000   0.0000   7.4920   28.603  ?   ?    30.214   14.471 0.000000 14.47083 
1 1 1  -27  -29   17 o   49.421   20.657  101.135   39.113   0.0000   0.0000  101.135   39.113  ?   ?    49.421   20.657 0.000000 20.65654 
1 1 1  -27  -28    1 o   64.093   13.759   52.911   19.611   0.0000   0.0000   52.911   19.611  ?   ?    64.093   13.759 0.000000 13.75872 
1 1 1  -27  -28    2 o  162.982   8.7356  317.359   32.519   0.0000   0.0000  317.359   32.519  ?   ?   162.982   8.7356 0.000000 8.735567 
1 1 1  -27  -28    3 o  136.590   8.4396  223.340   26.297   0.0000   0.0000  223.340   26.297  ?   ?   136.590   8.4396 0.000000 8.439575 
1 1 1  -27  -28    4 o   59.403   18.088   50.585   26.842   0.0000   0.0000   50.585   26.842  ?   ?    59.403   18.088 0.000000 18.08810 
1 1 1  -27  -28    5 o   90.160   16.592  113.157   33.031   0.0000   0.0000  113.157   33.031  ?   ?    90.160   16.592 0.000000 16.59234 
1 1 1  -27  -28    6 o   80.590   9.4347   80.626   17.101   0.0000   0.0000   80.626   17.101  ?   ?    80.590   9.4347 0.000000 9.434702 
1 1 1  -27  -28    7 o   47.707   12.440   30.804   13.743   0.0000   0.0000   30.804   13.743  ?   ?    47.707   12.440 0.000000 12.43981 
1 1 1  -27  -28    8 o   88.226   8.9024   97.079   17.759   0.0000   0.0000   97.079   17.759  ?   ?    88.226   8.9024 0.000000 8.902369 
1 1 1  -27  -28    9 o   75.620   11.781   76.775   19.757   0.0000   0.0000   76.775   19.757  ?   ?    75.620   11.781 0.000000 11.78069 
1 1 1  -27  -28   10 o   41.271   12.507   24.192   12.853   0.0000   0.0000   24.192   12.853  ?   ?    41.271   12.507 0.000000 12.50652 
1 1 1  -27  -28   11 o   75.091   8.7905   72.347   14.846   0.0000   0.0000   72.347   14.846  ?   ?    75.091   8.7905 0.000000 8.790473 
1 1 1  -27  -28   12 o   51.267   11.634   37.471   13.358   0.0000   0.0000   37.471   13.358  ?   ?    51.267   11.634 0.000000 11.63388 
1 1 1  -27  -28   13 o   19.644   9.1651  -5.8748   10.145   0.0000   0.0000  -5.8748   10.145  ?   ?    19.644   9.1651 0.000000 9.165077 
1 1 1  -27  -28   14 o   54.616   13.161   47.082   16.283   0.0000   0.0000   47.082   16.283  ?   ?    54.616   13.161 0.000000 13.16137 
1 1 1  -27  -28   15 o   27.989   11.092   10.125   10.582   0.0000   0.0000   10.125   10.582  ?   ?    27.989   11.092 0.000000 11.09227 
1 1 1  -27  -28   16 o   42.015   16.635   40.840   23.777   0.0000   0.0000   40.840   23.777  ?   ?    42.015   16.635 0.000000 16.63460 
1 1 1  -27  -28   17 o   26.935   12.918  -3.2277   22.964   0.0000   0.0000  -3.2277   22.964  ?   ?    26.935   12.918 0.000000 12.91783 
1 1 1  -27  -28   18 o   31.481   14.865   16.591   28.106   0.0000   0.0000   16.591   28.106  ?   ?    31.481   14.865 0.000000 14.86541 
1 1 1  -27  -27    1 o  144.793   9.0963  249.345   30.041   0.0000   0.0000  249.345   30.041  ?   ?   144.793   9.0963 0.000000 9.096301 
1 1 1  -27  -27    2 o   82.982   11.539   84.877   21.358   0.0000   0.0000   84.877   21.358  ?   ?    82.982   11.539 0.000000 11.53908 
1 1 1  -27  -27    3 o  166.923   8.9778  332.694   34.228   0.0000   0.0000  332.694   34.228  ?   ?   166.923   8.9778 0.000000 8.977764 
1 1 1  -27  -27    4 o  149.228   8.8439  266.792   30.119   0.0000   0.0000  266.792   30.119  ?   ?   149.228   8.8439 0.000000 8.843935 
1 1 1  -27  -27    6 o   75.452   17.570   81.045   29.822   0.0000   0.0000   81.045   29.822  ?   ?    75.452   17.570 0.000000 17.57022 
1 1 1  -27  -27    7 o   86.060   9.1710   91.202   17.815   0.0000   0.0000   91.202   17.815  ?   ?    86.060   9.1710 0.000000 9.171007 
1 1 1  -27  -27    8 o   24.162   10.658  -1.1075   11.529   0.0000   0.0000  -1.1075   11.529  ?   ?    24.162   10.658 0.000000 10.65781 
1 1 1  -27  -27    9 o   22.204   10.029  -3.5355   10.865   0.0000   0.0000  -3.5355   10.865  ?   ?    22.204   10.029 0.000000 10.02874 
1 1 1  -27  -27   10 o   68.579   12.121   63.616   18.359   0.0000   0.0000   63.616   18.359  ?   ?    68.579   12.121 0.000000 12.12105 
1 1 1  -27  -27   11 o   33.595   12.762   13.938   13.560   0.0000   0.0000   13.938   13.560  ?   ?    33.595   12.762 0.000000 12.76228 
1 1 1  -27  -27   12 o   30.264   11.641   10.749   11.374   0.0000   0.0000   10.749   11.374  ?   ?    30.264   11.641 0.000000 11.64067 
1 1 1  -27  -27   13 o   87.044   8.9531   98.214   17.611   0.0000   0.0000   98.214   17.611  ?   ?    87.044   8.9531 0.000000 8.953087 
1 1 1  -27  -27   14 o   43.112   11.874   27.553   12.107   0.0000   0.0000   27.553   12.107  ?   ?    43.112   11.874 0.000000 11.87374 
1 1 1  -27  -27   15 o   75.606   9.5677   77.805   16.212   0.0000   0.0000   77.805   16.212  ?   ?    75.606   9.5677 0.000000 9.567739 
1 1 1  -27  -27   16 o   27.328   10.641   9.5643   9.5922   0.0000   0.0000   9.5643   9.5922  ?   ?    27.328   10.641 0.000000 10.64135 
1 1 1  -27  -27   19 o   34.196   15.419   26.752   25.558   0.0000   0.0000   26.752   25.558  ?   ?    34.196   15.419 0.000000 15.41909 
1 1 1  -27  -26    1 o  203.677   13.112  505.828   60.899   0.0000   0.0000  505.828   60.899  ?   ?   203.677   13.112 0.000000 13.11238 
1 1 1  -27  -26    2 o   84.233   23.295  101.770   46.495   0.0000   0.0000  101.770   46.495  ?   ?    84.233   23.295 0.000000 23.29539 
1 1 1  -27  -26    3 o   30.811   12.455   6.1669   13.617   0.0000   0.0000   6.1669   13.617  ?   ?    30.811   12.455 0.000000 12.45524 
1 1 1  -27  -26    4 o   27.857   11.515   3.6895   11.962   0.0000   0.0000   3.6895   11.962  ?   ?    27.857   11.515 0.000000 11.51462 
1 1 1  -27  -26    5 o   40.154   13.891   19.279   15.565   0.0000   0.0000   19.279   15.565  ?   ?    40.154   13.891 0.000000 13.89149 
1 1 1  -27  -26    6 o   49.380   17.539   31.724   24.918   0.0000   0.0000   31.724   24.918  ?   ?    49.380   17.539 0.000000 17.53869 
1 1 1  -27  -26    7 o   39.134   16.117   12.695   23.322   0.0000   0.0000   12.695   23.322  ?   ?    39.134   16.117 0.000000 16.11694 
1 1 1  -27  -26    8 o   73.835   10.038   68.103   16.551   0.0000   0.0000   68.103   16.551  ?   ?    73.835   10.038 0.000000 10.03817 
1 1 1  -27  -26    9 o   66.226   10.598   56.010   15.548   0.0000   0.0000   56.010   15.548  ?   ?    66.226   10.598 0.000000 10.59814 
1 1 1  -27  -26   10 o   41.337   11.728   22.872   11.625   0.0000   0.0000   22.872   11.625  ?   ?    41.337   11.728 0.000000 11.72761 
1 1 1  -27  -26   11 o   38.959   12.445   20.688   12.545   0.0000   0.0000   20.688   12.545  ?   ?    38.959   12.445 0.000000 12.44507 
1 1 1  -27  -26   12 o   69.677   10.937   64.547   16.895   0.0000   0.0000   64.547   16.895  ?   ?    69.677   10.937 0.000000 10.93672 
1 1 1  -27  -26   13 o   40.493   11.319   22.866   10.913   0.0000   0.0000   22.866   10.913  ?   ?    40.493   11.319 0.000000 11.31914 
1 1 1  -27  -26   14 o   19.876   8.9134  -1.6711   8.4109   0.0000   0.0000  -1.6711   8.4109  ?   ?    19.876   8.9134 0.000000 8.913423 
1 1 1  -27  -26   15 o   42.671   17.084   34.168   25.355   0.0000   0.0000   34.168   25.355  ?   ?    42.671   17.084 0.000000 17.08431 
1 1 1  -27  -26   16 o   46.279   17.818   46.162   26.666   0.0000   0.0000   46.162   26.666  ?   ?    46.279   17.818 0.000000 17.81767 
1 1 1  -27  -26   17 o   21.786   9.9131  -1.3809   10.857   0.0000   0.0000  -1.3809   10.857  ?   ?    21.786   9.9131 0.000000 9.913149 
1 1 1  -27  -26   18 o   18.729   9.2407 -21.2342   14.296   0.0000   0.0000 -21.2342   14.296  ?   ?    18.729   9.2407 0.000000 9.240704 
1 1 1  -27  -26   19 o   27.093   12.851  -1.0928   21.463   0.0000   0.0000  -1.0928   21.463  ?   ?    27.093   12.851 0.000000 12.85136 
1 1 1  -27  -25    1 o   56.845   13.753   40.675   17.725   47.183   26.644   35.509   23.741   60.412   17.938   53.314   17.129 7.098148 24.80317 
1 1 1  -27  -25    2 o   64.897   12.947   52.487   18.585   56.216   27.501   49.352   25.215   65.503   17.837   61.633   17.197 3.870136 24.77684 
1 1 1  -27  -25    3 o   52.329   14.697   34.880   18.353   0.0000   0.0000   34.880   18.353  ?   ?    52.329   14.697 0.000000 14.69728 
1 1 1  -27  -25    4 o   60.297   22.719   45.888   42.769   0.0000   0.0000   45.888   42.769  ?   ?    60.297   22.719 0.000000 22.71921 
1 1 1  -27  -25    5 o   63.392   12.316   50.484   17.252   0.0000   0.0000   50.484   17.252  ?   ?    63.392   12.316 0.000000 12.31563 
1 1 1  -27  -25    6 o   51.714   14.211   34.826   17.364   0.0000   0.0000   34.826   17.364  ?   ?    51.714   14.211 0.000000 14.21076 
1 1 1  -27  -25    7 o   82.207   18.783   95.125   34.621   0.0000   0.0000   95.125   34.621  ?   ?    82.207   18.783 0.000000 18.78293 
1 1 1  -27  -25    8 o   73.569   17.445   76.181   28.971   0.0000   0.0000   76.181   28.971  ?   ?    73.569   17.445 0.000000 17.44460 
1 1 1  -27  -25    9 o  102.122   8.2717  126.226   19.199   0.0000   0.0000  126.226   19.199  ?   ?   102.122   8.2717 0.000000 8.271716 
1 1 1  -27  -25   10 o   46.973   16.229   30.944   21.241   0.0000   0.0000   30.944   21.241  ?   ?    46.973   16.229 0.000000 16.22891 
1 1 1  -27  -25   11 o   30.157   11.772   9.0125   11.761   0.0000   0.0000   9.0125   11.761  ?   ?    30.157   11.772 0.000000 11.77161 
1 1 1  -27  -25   12 o   95.684   10.725  118.767   23.120   0.0000   0.0000  118.767   23.120  ?   ?    95.684   10.725 0.000000 10.72452 
1 1 1  -27  -25   13 f   50.762   13.377   37.165   15.782   0.0000   0.0000   37.165   15.782  ?   ?    50.762   13.377 0.000000 13.37676 
1 1 1  -27  -25   14 o   47.119   10.955   30.460   11.609   0.0000   0.0000   30.460   11.609  ?   ?    47.119   10.955 0.000000 10.95537 
1 1 1  -27  -25   15 o   25.267   11.729  -5.7340   16.289   0.0000   0.0000  -5.7340   16.289  ?   ?    25.267   11.729 0.000000 11.72925 
1 1 1  -27  -25   16 o   39.340   13.039   23.900   13.705   0.0000   0.0000   23.900   13.705  ?   ?    39.340   13.039 0.000000 13.03917 
1 1 1  -27  -25   17 f   62.480   9.9480   53.954   13.772   0.0000   0.0000   53.954   13.772  ?   ?    62.480   9.9480 0.000000 9.948037 
1 1 1  -27  -25   18 o   25.271   10.605   5.9457   10.373   0.0000   0.0000   5.9457   10.373  ?   ?    25.271   10.605 0.000000 10.60506 
1 1 1  -27  -25   19 o   27.001   12.839  -4.2862   21.677   0.0000   0.0000  -4.2862   21.677  ?   ?    27.001   12.839 0.000000 12.83874 
1 1 1  -27  -25   20 o   26.825   12.767  -2.2073   21.539   0.0000   0.0000  -2.2073   21.539  ?   ?    26.825   12.767 0.000000 12.76732 
1 1 1  -27  -24    1 o   33.209   13.099   8.2237   14.692   1.1487   23.050   13.065   19.067   36.040   15.489   38.837   15.036 -2.797070 21.58730 
1 1 1  -27  -24    2 o   94.412   10.082  106.335   21.484  107.189   31.282  105.572   29.557   92.572   15.273   92.248   14.451 0.3236313 21.02567 
1 1 1  -27  -24    3 o   73.466   11.031   65.470   18.005   42.631   24.791   90.966   26.193   57.678   17.345   85.665   13.807 -27.98691 22.16983 
1 1 1  -27  -24    4 o  146.930   15.310  269.524   50.813   0.0000   0.0000  269.524   50.813  ?   ?   146.930   15.310 0.000000 15.30994 
1 1 1  -27  -24    5 o   77.749   11.844   74.369   20.444   0.0000   0.0000   74.369   20.444  ?   ?    77.749   11.844 0.000000 11.84359 
1 1 1  -27  -24    6 o  119.604   8.7141  170.037   23.729   0.0000   0.0000  170.037   23.729  ?   ?   119.604   8.7141 0.000000 8.714121 
1 1 1  -27  -24    7 o   72.267   12.396   65.650   19.798   0.0000   0.0000   65.650   19.798  ?   ?    72.267   12.396 0.000000 12.39628 
1 1 1  -27  -24    8 o  119.531   19.703  200.494   52.111   0.0000   0.0000  200.494   52.111  ?   ?   119.531   19.703 0.000000 19.70312 
1 1 1  -27  -24    9 o   76.610   20.561   88.233   36.862   0.0000   0.0000   88.233   36.862  ?   ?    76.610   20.561 0.000000 20.56121 
1 1 1  -27  -24   10 o   90.372   9.0550   99.999   18.507   0.0000   0.0000   99.999   18.507  ?   ?    90.372   9.0550 0.000000 9.055049 
1 1 1  -27  -24   11 o   22.877   9.9898  -0.4606   9.9009   0.0000   0.0000  -0.4606   9.9009  ?   ?    22.877   9.9898 0.000000 9.989810 
1 1 1  -27  -24   12 o   34.099   12.221   14.217   12.125   0.0000   0.0000   14.217   12.125  ?   ?    34.099   12.221 0.000000 12.22074 
1 1 1  -27  -24   13 o   78.576   11.468   81.635   20.050   0.0000   0.0000   81.635   20.050  ?   ?    78.576   11.468 0.000000 11.46842 
1 1 1  -27  -24   14 o   42.603   12.326   25.490   12.722   0.0000   0.0000   25.490   12.722  ?   ?    42.603   12.326 0.000000 12.32647 
1 1 1  -27  -24   15 o   30.748   12.176   10.510   12.741   0.0000   0.0000   10.510   12.741  ?   ?    30.748   12.176 0.000000 12.17599 
1 1 1  -27  -24   16 o   29.936   11.484   10.924   11.049   0.0000   0.0000   10.924   11.049  ?   ?    29.936   11.484 0.000000 11.48394 
1 1 1  -27  -24   17 o   18.545   8.7145  -6.8168   9.4512   0.0000   0.0000  -6.8168   9.4512  ?   ?    18.545   8.7145 0.000000 8.714522 
1 1 1  -27  -24   18 o   24.810   10.500   4.7878   10.307   0.0000   0.0000   4.7878   10.307  ?   ?    24.810   10.500 0.000000 10.50014 
1 1 1  -27  -24   19 o   41.710   11.313   26.279   11.089   0.0000   0.0000   26.279   11.089  ?   ?    41.710   11.313 0.000000 11.31331 
1 1 1  -27  -24   20 o   34.963   15.543   21.662   24.996   0.0000   0.0000   21.662   24.996  ?   ?    34.963   15.543 0.000000 15.54316 
1 1 1  -27  -24   21 o   31.065   14.484   12.282   25.264   0.0000   0.0000   12.282   25.264  ?   ?    31.065   14.484 0.000000 14.48383 
1 1 1  -27  -23    1 o   40.964   16.415   11.925   23.429   11.925   23.429   0.0000   0.0000   40.964   16.415  ?   ?  0.000000 16.41512 
1 1 1  -27  -23    2 o   40.766   13.854   18.929   15.464   1.1504   23.780   31.958   20.357   36.615   15.735   50.924   15.797 -14.30837 22.29665 
1 1 1  -27  -23    3 o   50.777   14.025   32.211   16.866   22.185   25.464   40.047   22.511   46.667   17.542   56.249   16.432 -9.582497 24.03613 
1 1 1  -27  -23    4 o   66.544   14.794   55.960   21.983   36.813   27.756   88.187   36.009   54.760   18.562   81.710   19.496 -26.94962 26.91927 
1 1 1  -27  -23    5 o   23.417   11.160 -20.0292   16.570 -24.2040   18.272  -0.6975   39.320   24.017   11.520   44.746   19.712 -20.72901 22.83099 
1 1 1  -27  -23    6 o   56.544   12.976   40.324   16.463   0.0000   0.0000   40.324   16.463  ?   ?    56.544   12.976 0.000000 12.97600 
1 1 1  -27  -23    7 o   84.122   11.341   86.695   21.313   0.0000   0.0000   86.695   21.313  ?   ?    84.122   11.341 0.000000 11.34062 
1 1 1  -27  -23    8 o   73.163   11.340   66.304   18.405   0.0000   0.0000   66.304   18.405  ?   ?    73.163   11.340 0.000000 11.34004 
1 1 1  -27  -23    9 o   44.362   19.750   3.1042   40.502   0.0000   0.0000   3.1042   40.502  ?   ?    44.362   19.750 0.000000 19.74966 
1 1 1  -27  -23   10 o   93.872   22.670  137.164   48.229   0.0000   0.0000  137.164   48.229  ?   ?    93.872   22.670 0.000000 22.66954 
1 1 1  -27  -23   11 o   79.924   10.011   79.497   17.941   0.0000   0.0000   79.497   17.941  ?   ?    79.924   10.011 0.000000 10.01074 
1 1 1  -27  -23   12 f   38.245   11.674   19.032   11.172   0.0000   0.0000   19.032   11.172  ?   ?    38.245   11.674 0.000000 11.67442 
1 1 1  -27  -23   13 o   97.374   8.6012  117.018   19.003   0.0000   0.0000  117.018   19.003  ?   ?    97.374   8.6012 0.000000 8.601175 
1 1 1  -27  -23   15 o   13.539   6.7013 -16.4595   7.7343   0.0000   0.0000 -16.4595   7.7343  ?   ?    13.539   6.7013 0.000000 6.701311 
1 1 1  -27  -23   16 o   32.660   11.825   13.942   11.386   0.0000   0.0000   13.942   11.386  ?   ?    32.660   11.825 0.000000 11.82469 
1 1 1  -27  -23   17 o   31.279   11.689   12.697   11.272   0.0000   0.0000   12.697   11.272  ?   ?    31.279   11.689 0.000000 11.68909 
1 1 1  -27  -23   18 o   64.387   10.068   56.668   14.374   0.0000   0.0000   56.668   14.374  ?   ?    64.387   10.068 0.000000 10.06759 
1 1 1  -27  -23   19 o   49.344   11.588   36.121   12.883   0.0000   0.0000   36.121   12.883  ?   ?    49.344   11.588 0.000000 11.58805 
1 1 1  -27  -23   20 o   72.452   9.6221   72.323   15.587   0.0000   0.0000   72.323   15.587  ?   ?    72.452   9.6221 0.000000 9.622135 
1 1 1  -27  -23   21 o   25.550   12.378 -12.0958   22.403   0.0000   0.0000 -12.0958   22.403  ?   ?    25.550   12.378 0.000000 12.37818 
1 1 1  -27  -23   22 o   28.315   13.488   2.2695   24.141   0.0000   0.0000   2.2695   24.141  ?   ?    28.315   13.488 0.000000 13.48761 
1 1 1  -27  -22    1 o   82.516   16.110   85.021   29.380   85.021   29.380   0.0000   0.0000   82.516   16.110  ?   ?  0.000000 16.10965 
1 1 1  -27  -22    2 o   35.284   15.262  -0.5671   22.658  -0.5671   22.658   0.0000   0.0000   35.284   15.262  ?   ?  0.000000 15.26192 
1 1 1  -27  -22    3 o   93.942   9.5779  104.547   20.338   98.726   31.041  108.925   26.922   88.878   15.815   94.785   12.710 -5.906715 20.28923 
1 1 1  -27  -22    4 o  199.568   8.8741  467.266   40.497  538.806   57.605  397.357   56.945  212.431   11.876  181.042   13.825 31.38953 18.22583 
1 1 1  -27  -22    5 o   66.906   15.210   56.703   22.799   83.536   26.944 -10.9504   42.782   81.678   14.940   44.315   19.969 37.36320 24.93891 
1 1 1  -27  -22    6 o  187.711   9.7564  417.505   41.839  404.058   54.226  437.287   65.770  182.327   13.060  187.641   15.426 -5.313950 20.21189 
1 1 1  -27  -22    7 o  121.216   9.4112  174.803   25.947   0.0000   0.0000  174.803   25.947  ?   ?   121.216   9.4112 0.000000 9.411211 
1 1 1  -27  -22    8 o   45.954   13.314   26.661   14.834   0.0000   0.0000   26.661   14.834  ?   ?    45.954   13.314 0.000000 13.31448 
1 1 1  -27  -22    9 o   66.256   12.336   55.320   18.048   0.0000   0.0000   55.320   18.048  ?   ?    66.256   12.336 0.000000 12.33595 
1 1 1  -27  -22   10 o   64.245   21.282   60.772   36.512   0.0000   0.0000   60.772   36.512  ?   ?    64.245   21.282 0.000000 21.28236 
1 1 1  -27  -22   11 o   77.014   23.810   97.752   46.290   0.0000   0.0000   97.752   46.290  ?   ?    77.014   23.810 0.000000 23.81046 
1 1 1  -27  -22   12 o   47.897   13.255   30.720   15.048   0.0000   0.0000   30.720   15.048  ?   ?    47.897   13.255 0.000000 13.25510 
1 1 1  -27  -22   14 o   32.274   11.908   12.125   11.630   0.0000   0.0000   12.125   11.630  ?   ?    32.274   11.908 0.000000 11.90849 
1 1 1  -27  -22   15 o   38.477   12.277   20.137   12.212   0.0000   0.0000   20.137   12.212  ?   ?    38.477   12.277 0.000000 12.27727 
1 1 1  -27  -22   16 o   46.453   13.256   31.233   14.810   0.0000   0.0000   31.233   14.810  ?   ?    46.453   13.256 0.000000 13.25579 
1 1 1  -27  -22   17 o   33.958   10.991   15.725   9.7627   0.0000   0.0000   15.725   9.7627  ?   ?    33.958   10.991 0.000000 10.99079 
1 1 1  -27  -22   18 o   67.717   9.7964   61.291   14.766   0.0000   0.0000   61.291   14.766  ?   ?    67.717   9.7964 0.000000 9.796429 
1 1 1  -27  -22   19 o   32.904   11.211   15.383   10.126   0.0000   0.0000   15.383   10.126  ?   ?    32.904   11.211 0.000000 11.21061 
1 1 1  -27  -22   20 o   29.742   11.292   11.802   10.613   0.0000   0.0000   11.802   10.613  ?   ?    29.742   11.292 0.000000 11.29223 
1 1 1  -27  -22   21 o   84.984   8.7011   96.634   16.712   0.0000   0.0000   96.634   16.712  ?   ?    84.984   8.7011 0.000000 8.701072 
1 1 1  -27  -22   22 o   36.912   16.274   30.075   26.851   0.0000   0.0000   30.075   26.851  ?   ?    36.912   16.274 0.000000 16.27384 
1 1 1  -27  -22   23 o   37.507   16.530   36.808   27.677   0.0000   0.0000   36.808   27.677  ?   ?    37.507   16.530 0.000000 16.52973 
1 1 1  -27  -21    1 o   35.041   15.215  -1.6776   22.694  -1.6776   22.694   0.0000   0.0000   35.041   15.215  ?   ?  0.000000 15.21499 
1 1 1  -27  -21    2 o   86.252   15.683   92.184   29.867   92.184   29.867   0.0000   0.0000   86.252   15.683  ?   ?  0.000000 15.68277 
1 1 1  -27  -21    3 o  333.372   14.931  1342.46  113.815  1342.46  113.815   0.0000   0.0000  333.372   14.931  ?   ?  0.000000 14.93051 
1 1 1  -27  -21    4 o  139.750   8.9263  229.225   28.448  238.041   40.792  220.878   39.693  140.731   12.783  135.449   12.940 5.282669 18.18961 
1 1 1  -27  -21    5 o   59.354   13.386   43.838   17.778   36.580   26.804   49.538   23.754   54.774   18.238   62.397   16.396 -7.623276 24.52432 
1 1 1  -27  -21    6 o   75.193   13.591   70.017   22.565   78.713   28.836   56.282   36.241   78.590   16.530   65.717   21.168 12.87333 26.85772 
1 1 1  -27  -21    7 o   73.853   14.668   68.819   23.957   67.457   28.854   71.840   42.985   71.846   17.649   72.350   23.028 -0.5041428 29.01300 
1 1 1  -27  -21    8 o   16.914   8.3710 -26.9321   12.057   0.0000   0.0000 -26.9321   12.057  ?   ?    16.914   8.3710 0.000000 8.371037 
1 1 1  -27  -21    9 o   81.505   10.131   80.443   18.522   0.0000   0.0000   80.443   18.522  ?   ?    81.505   10.131 0.000000 10.13095 
1 1 1  -27  -21   10 o   26.395   11.623  -2.1255   13.655   0.0000   0.0000  -2.1255   13.655  ?   ?    26.395   11.623 0.000000 11.62252 
1 1 1  -27  -21   11 o   69.694   23.411   75.997   44.155   0.0000   0.0000   75.997   44.155  ?   ?    69.694   23.411 0.000000 23.41127 
1 1 1  -27  -21   12 o   65.669   23.247   70.143   43.747   0.0000   0.0000   70.143   43.747  ?   ?    65.669   23.247 0.000000 23.24723 
1 1 1  -27  -21   13 o   71.533   23.361   87.980   44.050   0.0000   0.0000   87.980   44.050  ?   ?    71.533   23.361 0.000000 23.36062 
1 1 1  -27  -21   14 o   53.434   12.306   38.167   14.764   0.0000   0.0000   38.167   14.764  ?   ?    53.434   12.306 0.000000 12.30640 
1 1 1  -27  -21   15 o   92.252   8.7651  105.653   18.314   0.0000   0.0000  105.653   18.314  ?   ?    92.252   8.7651 0.000000 8.765112 
1 1 1  -27  -21   16 o   74.639   11.408   74.034   18.900   0.0000   0.0000   74.034   18.900  ?   ?    74.639   11.408 0.000000 11.40773 
1 1 1  -27  -21   17 o   33.184   11.862   14.306   11.415   0.0000   0.0000   14.306   11.415  ?   ?    33.184   11.862 0.000000 11.86183 
1 1 1  -27  -21   18 o   25.786   10.517   5.7422   9.8092   0.0000   0.0000   5.7422   9.8092  ?   ?    25.786   10.517 0.000000 10.51687 
1 1 1  -27  -21   19 o   47.935   11.407   32.859   12.353   0.0000   0.0000   32.859   12.353  ?   ?    47.935   11.407 0.000000 11.40709 
1 1 1  -27  -21   20 o   47.496   11.602   33.032   12.523   0.0000   0.0000   33.032   12.523  ?   ?    47.496   11.602 0.000000 11.60247 
1 1 1  -27  -21   21 o   12.584   6.3106 -20.3869   7.8713   0.0000   0.0000 -20.3869   7.8713  ?   ?    12.584   6.3106 0.000000 6.310648 
1 1 1  -27  -21   22 o   53.462   10.009   40.573   11.817   0.0000   0.0000   40.573   11.817  ?   ?    53.462   10.009 0.000000 10.00947 
1 1 1  -27  -21   23 o   29.949   14.035   6.7805   24.227   0.0000   0.0000   6.7805   24.227  ?   ?    29.949   14.035 0.000000 14.03497 
1 1 1  -27  -21   24 o   20.407   10.211 -32.6979   20.075   0.0000   0.0000 -32.6979   20.075  ?   ?    20.407   10.211 0.000000 10.21126 
1 1 1  -27  -20    1 o   23.916   10.280  -0.5290   10.156 -38.4010   17.717   18.008   12.395   20.778   10.259   39.232   12.351 -18.45419 16.05542 
1 1 1  -27  -20    2 o  163.232   12.558  316.692   46.631  316.692   46.631   0.0000   0.0000  163.232   12.558  ?   ?  0.000000 12.55805 
1 1 1  -27  -20    3 o  216.215   12.729  555.961   62.815  555.961   62.815   0.0000   0.0000  216.215   12.729  ?   ?  0.000000 12.72940 
1 1 1  -27  -20    4 o  240.009   13.050  687.647   71.532  687.647   71.532   0.0000   0.0000  240.009   13.050  ?   ?  0.000000 13.04996 
1 1 1  -27  -20    5 o   95.734   9.4210  108.304   20.408  105.875   31.642  110.035   26.705   92.387   15.488   95.445   12.506 -3.058495 19.90647 
1 1 1  -27  -20    6 o   93.330   10.079  103.575   21.223   69.003   31.270  133.102   28.899   72.998   18.627  105.106   12.221 -32.10828 22.27849 
1 1 1  -27  -20    7 o  173.168   9.6721  354.027   38.243  354.667   49.374  353.068   60.464  171.579   12.641  168.936   15.796 2.643768 20.23150 
1 1 1  -27  -20    8 o  139.887   10.245  233.093   32.627  251.434   41.259  202.481   53.304  143.934   12.632  124.622   19.280 19.31197 23.04971 
1 1 1  -27  -20    9 o   99.639   9.6897  118.721   21.854   0.0000   0.0000  118.721   21.854  ?   ?    99.639   9.6897 0.000000 9.689707 
1 1 1  -27  -20   10 o   90.807   9.7052   99.285   19.890   0.0000   0.0000   99.285   19.890  ?   ?    90.807   9.7052 0.000000 9.705206 
1 1 1  -27  -20   11 f  157.191   16.766  324.924   59.485   0.0000   0.0000  324.924   59.485  ?   ?   157.191   16.766 0.000000 16.76601 
1 1 1  -27  -20   13 o   69.310   11.718   61.344   17.955   0.0000   0.0000   61.344   17.955  ?   ?    69.310   11.718 0.000000 11.71751 
1 1 1  -27  -20   14 o   58.643   12.125   45.104   15.762   0.0000   0.0000   45.104   15.762  ?   ?    58.643   12.125 0.000000 12.12529 
1 1 1  -27  -20   15 o   68.852   9.8222   59.843   15.064   0.0000   0.0000   59.843   15.064  ?   ?    68.852   9.8222 0.000000 9.822248 
1 1 1  -27  -20   16 o   48.438   13.481   33.002   15.516   0.0000   0.0000   33.002   15.516  ?   ?    48.438   13.481 0.000000 13.48074 
1 1 1  -27  -20   17 o   43.980   12.741   27.261   13.584   0.0000   0.0000   27.261   13.584  ?   ?    43.980   12.741 0.000000 12.74097 
1 1 1  -27  -20   18 o   35.915   11.757   17.751   11.155   0.0000   0.0000   17.751   11.155  ?   ?    35.915   11.757 0.000000 11.75720 
1 1 1  -27  -20   19 o   46.688   11.830   31.230   12.676   0.0000   0.0000   31.230   12.676  ?   ?    46.688   11.830 0.000000 11.83041 
1 1 1  -27  -20   20 o   21.455   9.5263  -0.3618   9.3596   0.0000   0.0000  -0.3618   9.3596  ?   ?    21.455   9.5263 0.000000 9.526271 
1 1 1  -27  -20   21 o   47.172   10.934   31.771   11.593   0.0000   0.0000   31.771   11.593  ?   ?    47.172   10.934 0.000000 10.93443 
1 1 1  -27  -20   22 o   50.124   11.332   37.016   12.714   0.0000   0.0000   37.016   12.714  ?   ?    50.124   11.332 0.000000 11.33158 
1 1 1  -27  -20   23 o   42.513   17.604   44.421   28.029   0.0000   0.0000   44.421   28.029  ?   ?    42.513   17.604 0.000000 17.60401 
1 1 1  -27  -20   24 o   34.413   15.504   22.961   25.775   0.0000   0.0000   22.961   25.775  ?   ?    34.413   15.504 0.000000 15.50372 
1 1 1  -27  -19    1 o   96.676   9.4012  109.750   20.573  139.901   31.961   88.422   26.882  108.138   13.164   85.309   14.248 22.82906 19.39798 
1 1 1  -27  -19    2 o  107.329   8.9016  134.825   21.705  160.388   34.109  117.429   28.137  115.835   13.073   99.042   12.683 16.79310 18.21479 
1 1 1  -27  -19    3 o  228.418   12.575  618.089   65.595  618.089   65.595   0.0000   0.0000  228.418   12.575  ?   ?  0.000000 12.57530 
1 1 1  -27  -19    4 o  135.211   12.885  218.520   39.455  218.520   39.455   0.0000   0.0000  135.211   12.885  ?   ?  0.000000 12.88455 
1 1 1  -27  -19    5 o  141.773   12.878  240.694   41.400  240.694   41.400   0.0000   0.0000  141.773   12.878  ?   ?  0.000000 12.87838 
1 1 1  -27  -19    6 o  113.538   9.0447  151.563   23.347  193.660   35.844  120.542   30.770  127.085   12.463   99.451   13.873 27.63425 18.64957 
1 1 1  -27  -19    7 o  188.596   8.8707  416.886   38.244  463.881   54.305  370.641   53.870  197.145   12.074  175.266   13.512 21.87938 18.12019 
1 1 1  -27  -19    8 o  257.532   9.7599  782.545   57.516  823.779   78.621  735.068   84.362  261.212   13.172  244.772   15.108 16.44038 20.04384 
1 1 1  -27  -19    9 o   39.903   15.619   13.696   20.754   22.561   24.433  -9.2682   39.326   46.140   17.216   42.593   19.173 3.547485 25.76798 
1 1 1  -27  -19   10 o  121.728   18.945  195.664   51.148   0.0000   0.0000  195.664   51.148  ?   ?   121.728   18.945 0.000000 18.94518 
1 1 1  -27  -19   11 o   60.579   14.654   47.695   20.127   0.0000   0.0000   47.695   20.127  ?   ?    60.579   14.654 0.000000 14.65444 
1 1 1  -27  -19   12 f   49.401   20.794   20.944   40.070   0.0000   0.0000   20.944   40.070  ?   ?    49.401   20.794 0.000000 20.79436 
1 1 1  -27  -19   13 o  155.038   17.185  327.020   60.055   0.0000   0.0000  327.020   60.055  ?   ?   155.038   17.185 0.000000 17.18521 
1 1 1  -27  -19   14 o   56.103   12.141   40.997   15.161   0.0000   0.0000   40.997   15.161  ?   ?    56.103   12.141 0.000000 12.14080 
1 1 1  -27  -19   15 o   32.066   12.140   10.971   12.244   0.0000   0.0000   10.971   12.244  ?   ?    32.066   12.140 0.000000 12.13962 
1 1 1  -27  -19   16 o   19.784   9.2382  -8.0080   10.342   0.0000   0.0000  -8.0080   10.342  ?   ?    19.784   9.2382 0.000000 9.238211 
1 1 1  -27  -19   17 o   56.315   12.114   43.033   15.175   0.0000   0.0000   43.033   15.175  ?   ?    56.315   12.114 0.000000 12.11403 
1 1 1  -27  -19   19 o   38.950   11.487   21.242   10.955   0.0000   0.0000   21.242   10.955  ?   ?    38.950   11.487 0.000000 11.48659 
1 1 1  -27  -19   20 o   43.047   11.358   26.339   11.369   0.0000   0.0000   26.339   11.369  ?   ?    43.047   11.358 0.000000 11.35814 
1 1 1  -27  -19   21 o   61.343   10.556   51.773   14.309   0.0000   0.0000   51.773   14.309  ?   ?    61.343   10.556 0.000000 10.55562 
1 1 1  -27  -19   22 o   25.793   10.706   6.0298   10.402   0.0000   0.0000   6.0298   10.402  ?   ?    25.793   10.706 0.000000 10.70617 
1 1 1  -27  -19   23 o   23.633   10.191   3.4646   10.042   0.0000   0.0000   3.4646   10.042  ?   ?    23.633   10.191 0.000000 10.19097 
1 1 1  -27  -19   24 o   23.125   11.495 -30.4814   23.689   0.0000   0.0000 -30.4814   23.689  ?   ?    23.125   11.495 0.000000 11.49466 
1 1 1  -27  -19   25 o   28.445   13.698  -3.5033   26.443   0.0000   0.0000  -3.5033   26.443  ?   ?    28.445   13.698 0.000000 13.69834 
1 1 1  -27  -18    1 o  188.010   8.1813  410.305   35.177  375.575   48.957  447.375   50.580  178.557   12.030  195.225   11.351 -16.66783 16.53982 
1 1 1  -27  -18    2 o  160.450   8.4762  299.468   31.067  348.430   46.042  258.543   42.093  171.983   11.748  147.745   12.547 24.23782 17.18843 
1 1 1  -27  -18    3 o  220.985   8.8750  568.519   44.869  616.861   64.314  522.681   62.627  228.593   12.318  209.981   13.075 18.61217 17.96382 
1 1 1  -27  -18    4 o  262.207   13.348  816.687   79.970  816.687   79.970   0.0000   0.0000  262.207   13.348  ?   ?  0.000000 13.34807 
1 1 1  -27  -18    5 o   76.226   16.919   72.959   28.793   72.959   28.793   0.0000   0.0000   76.226   16.919  ?   ?  0.000000 16.91894 
1 1 1  -27  -18    6 o   98.866   9.6549  115.381   21.604  160.954   33.113   81.604   28.507  115.823   12.678   80.895   15.939 34.92799 20.36593 
1 1 1  -27  -18    7 o  171.347   8.8039  343.589   34.466  440.013   49.887  255.532   47.674  192.695   11.343  145.094   14.528 47.60130 18.43185 
1 1 1  -27  -18    8 o  130.750   8.9454  200.973   26.651  226.220   39.429  179.735   36.163  137.083   12.691  121.855   13.154 15.22795 18.27784 
1 1 1  -27  -18    9 o   51.632   16.528   32.979   22.118   29.802   26.325   40.604   40.785   50.738   18.027   59.310   22.220 -8.571941 28.61281 
1 1 1  -27  -18   10 o   27.900   13.128 -20.3334   21.574 -20.3334   21.574   0.0000   0.0000   27.900   13.128  ?   ?  0.000000 13.12787 
1 1 1  -27  -18   11 o   65.235   13.094   53.644   18.900   0.0000   0.0000   53.644   18.900  ?   ?    65.235   13.094 0.000000 13.09358 
1 1 1  -27  -18   12 o   40.310   14.293   18.813   16.541   0.0000   0.0000   18.813   16.541  ?   ?    40.310   14.293 0.000000 14.29254 
1 1 1  -27  -18   13 o  158.142   16.739  333.110   59.763   0.0000   0.0000  333.110   59.763  ?   ?   158.142   16.739 0.000000 16.73869 
1 1 1  -27  -18   14 o   42.753   18.408   11.304   32.669   0.0000   0.0000   11.304   32.669  ?   ?    42.753   18.408 0.000000 18.40825 
1 1 1  -27  -18   15 o   50.883   12.984   34.541   15.193   0.0000   0.0000   34.541   15.193  ?   ?    50.883   12.984 0.000000 12.98397 
1 1 1  -27  -18   16 o   83.728   8.8398   86.410   16.711   0.0000   0.0000   86.410   16.711  ?   ?    83.728   8.8398 0.000000 8.839824 
1 1 1  -27  -18   17 o   67.360   9.8020   57.637   14.693   0.0000   0.0000   57.637   14.693  ?   ?    67.360   9.8020 0.000000 9.802025 
1 1 1  -27  -18   18 o   48.735   12.489   33.020   14.015   0.0000   0.0000   33.020   14.015  ?   ?    48.735   12.489 0.000000 12.48854 
1 1 1  -27  -18   19 o   49.904   12.230   34.997   13.881   0.0000   0.0000   34.997   13.881  ?   ?    49.904   12.230 0.000000 12.23036 
1 1 1  -27  -18   20 o   31.866   11.463   13.240   10.678   0.0000   0.0000   13.240   10.678  ?   ?    31.866   11.463 0.000000 11.46261 
1 1 1  -27  -18   21 o   31.267   11.609   12.688   11.083   0.0000   0.0000   12.688   11.083  ?   ?    31.267   11.609 0.000000 11.60896 
1 1 1  -27  -18   22 o   49.541   11.604   35.487   12.946   0.0000   0.0000   35.487   12.946  ?   ?    49.541   11.604 0.000000 11.60415 
1 1 1  -27  -18   23 o   22.904   9.8335   2.8897   9.2719   0.0000   0.0000   2.8897   9.2719  ?   ?    22.904   9.8335 0.000000 9.833460 
1 1 1  -27  -18   24 o   27.592   10.964   9.5465   10.366   0.0000   0.0000   9.5465   10.366  ?   ?    27.592   10.964 0.000000 10.96443 
1 1 1  -27  -18   25 o   37.228   16.770   29.876   30.145   0.0000   0.0000   29.876   30.145  ?   ?    37.228   16.770 0.000000 16.76952 
1 1 1  -27  -17    1 o  183.411   8.1218  390.168   34.064  362.875   47.467  419.153   48.915  175.697   11.854  189.080   11.337 -13.38275 16.40273 
1 1 1  -27  -17    2 f  236.138   8.7286  647.679   47.170  673.624   66.078  620.720   67.356  239.400   12.079  229.404   12.859 9.995956 17.64290 
1 1 1  -27  -17    3 o   45.618   13.733   24.886   15.534   83.737   26.327  -6.5423   19.239   83.003   14.355   30.545   13.604 52.45814 19.77762 
1 1 1  -27  -17    4 o  243.256   9.1205  689.151   50.770  761.656   72.586  619.703   71.039  254.009   12.504  228.433   13.628 25.57648 18.49472 
1 1 1  -27  -17    5 o  223.734   13.098  594.222   66.886  594.222   66.886   0.0000   0.0000  223.734   13.098  ?   ?  0.000000 13.09816 
1 1 1  -27  -17    6 o  192.372   12.623  439.763   55.362  439.763   55.362   0.0000   0.0000  192.372   12.623  ?   ?  0.000000 12.62338 
1 1 1  -27  -17    7 o  138.292   8.6430  223.656   27.264  249.707   40.779  202.600   36.662  144.674   12.415  130.210   12.433 14.46399 17.57040 
1 1 1  -27  -17    8 o  129.434   8.8772  196.522   26.181  215.303   38.875  180.934   35.417  133.899   12.821  122.674   12.781 11.22510 18.10357 
1 1 1  -27  -17    9 o  181.583   12.755  396.461   52.758  396.461   52.758   0.0000   0.0000  181.583   12.755  ?   ?  0.000000 12.75514 
1 1 1  -27  -17   10 o   41.284   15.342   17.368   19.367   33.397   24.182 -11.3020   32.340   52.150   17.322   38.203   17.274 13.94709 24.46293 
1 1 1  -27  -17   11 o   35.873   14.879   6.5086   20.071   2.5823   23.614   16.728   38.096   36.619   15.707   49.082   20.441 -12.46313 25.77840 
1 1 1  -27  -17   12 o   24.977   11.317  -6.4609   13.967   0.0000   0.0000  -6.4609   13.967  ?   ?    24.977   11.317 0.000000 11.31713 
1 1 1  -27  -17   13 o  113.978   9.3420  156.346   24.196   0.0000   0.0000  156.346   24.196  ?   ?   113.978   9.3420 0.000000 9.342028 
1 1 1  -27  -17   14 o   76.275   22.998   91.252   43.539   0.0000   0.0000   91.252   43.539  ?   ?    76.275   22.998 0.000000 22.99760 
1 1 1  -27  -17   15 o   79.014   16.560   86.694   29.035   0.0000   0.0000   86.694   29.035  ?   ?    79.014   16.560 0.000000 16.56024 
1 1 1  -27  -17   16 o   36.612   11.866   17.020   11.377   0.0000   0.0000   17.020   11.377  ?   ?    36.612   11.866 0.000000 11.86623 
1 1 1  -27  -17   17 o   37.376   16.186   8.7019   25.544   0.0000   0.0000   8.7019   25.544  ?   ?    37.376   16.186 0.000000 16.18563 
1 1 1  -27  -17   18 o   61.783   9.2879   48.341   12.748   0.0000   0.0000   48.341   12.748  ?   ?    61.783   9.2879 0.000000 9.287891 
1 1 1  -27  -17   19 f  103.338   9.6665  136.489   22.634   0.0000   0.0000  136.489   22.634  ?   ?   103.338   9.6665 0.000000 9.666457 
1 1 1  -27  -17   20 o   39.009   12.427   21.572   12.516   0.0000   0.0000   21.572   12.516  ?   ?    39.009   12.427 0.000000 12.42721 
1 1 1  -27  -17   21 o   49.960   10.735   34.223   11.928   0.0000   0.0000   34.223   11.928  ?   ?    49.960   10.735 0.000000 10.73492 
1 1 1  -27  -17   22 o   58.424   9.9287   45.870   12.823   0.0000   0.0000   45.870   12.823  ?   ?    58.424   9.9287 0.000000 9.928664 
1 1 1  -27  -17   23 o   47.284   11.714   32.925   12.631   0.0000   0.0000   32.925   12.631  ?   ?    47.284   11.714 0.000000 11.71385 
1 1 1  -27  -17   24 o   47.572   11.754   34.157   12.743   0.0000   0.0000   34.157   12.743  ?   ?    47.572   11.754 0.000000 11.75379 
1 1 1  -27  -17   25 o   21.175   9.4969  -0.2578   9.5505   0.0000   0.0000  -0.2578   9.5505  ?   ?    21.175   9.4969 0.000000 9.496934 
1 1 1  -27  -16    1 o   95.673   7.9708  106.567   17.323  122.570   23.813   88.579   25.247  102.152   10.310   85.931   13.241 16.22117 16.78122 
1 1 1  -27  -16    2 o  112.613   7.8926  147.396   20.247  148.073   27.962  146.650   29.355  112.147   11.018  111.426   11.664 0.7213211 16.04570 
1 1 1  -27  -16    3 o   89.808   9.5105   94.739   19.283  129.881   29.648   68.975   25.386  104.466   12.637   74.981   15.288 29.48489 19.83430 
1 1 1  -27  -16    4 o  156.463   8.4677  284.702   30.259  322.926   45.056  253.296   40.840  165.518   11.955  146.378   12.284 19.13994 17.14071 
1 1 1  -27  -16    5 o   77.527   10.384   71.364   17.991   82.472   29.010   64.421   22.934   81.736   16.055   72.525   14.303 9.210609 21.50214 
1 1 1  -27  -16    6 o   96.696   14.962  113.970   32.097  113.970   32.097   0.0000   0.0000   96.696   14.962  ?   ?  0.000000 14.96234 
1 1 1  -27  -16    7 o  177.987   12.583  376.654   51.012  376.654   51.012   0.0000   0.0000  177.987   12.583  ?   ?  0.000000 12.58326 
1 1 1  -27  -16    8 o  227.854   12.977  619.037   67.505  619.037   67.505   0.0000   0.0000  227.854   12.977  ?   ?  0.000000 12.97708 
1 1 1  -27  -16    9 o   66.133   11.097   52.942   16.228   59.531   27.681   49.491   20.032   68.206   17.589   62.988   14.212 5.218517 22.61341 
1 1 1  -27  -16   10 o  134.117   10.163  213.310   31.015  243.636   39.352  163.588   50.390  142.378   12.173  111.842   20.405 30.53561 23.76029 
1 1 1  -27  -16   11 o   85.486   22.307  100.863   44.171   0.0000   0.0000  100.863   44.171  ?   ?    85.486   22.307 0.000000 22.30732 
1 1 1  -27  -16   12 o   66.686   15.693   57.735   23.589   35.492   28.587  105.198   41.759   53.459   18.804   87.106   21.131 -33.64720 28.28608 
1 1 1  -27  -16   13 o   93.108   9.4614  104.363   19.915   0.0000   0.0000  104.363   19.915  ?   ?    93.108   9.4614 0.000000 9.461394 
1 1 1  -27  -16   14 o   68.675   10.551   58.347   16.080   0.0000   0.0000   58.347   16.080  ?   ?    68.675   10.551 0.000000 10.55069 
1 1 1  -27  -16   15 o  112.653   15.595  169.048   39.195   0.0000   0.0000  169.048   39.195  ?   ?   112.653   15.595 0.000000 15.59473 
1 1 1  -27  -16   16 o   54.383   18.765   43.166   28.395   0.0000   0.0000   43.166   28.395  ?   ?    54.383   18.765 0.000000 18.76482 
1 1 1  -27  -16   17 f   88.115   8.7204   95.294   17.384   0.0000   0.0000   95.294   17.384  ?   ?    88.115   8.7204 0.000000 8.720368 
1 1 1  -27  -16   18 o   29.515   11.239   9.1255   10.531   0.0000   0.0000   9.1255   10.531  ?   ?    29.515   11.239 0.000000 11.23868 
1 1 1  -27  -16   19 f   66.628   9.7079   56.844   14.392   0.0000   0.0000   56.844   14.392  ?   ?    66.628   9.7079 0.000000 9.707923 
1 1 1  -27  -16   20 o   17.903   8.4380  -7.9859   8.9786   0.0000   0.0000  -7.9859   8.9786  ?   ?    17.903   8.4380 0.000000 8.437963 
1 1 1  -27  -16   21 o   27.653   11.044   7.5405   10.570   0.0000   0.0000   7.5405   10.570  ?   ?    27.653   11.044 0.000000 11.04436 
1 1 1  -27  -16   22 o   56.985   10.914   44.519   13.739   0.0000   0.0000   44.519   13.739  ?   ?    56.985   10.914 0.000000 10.91414 
1 1 1  -27  -16   23 o   33.826   11.887   16.203   11.422   0.0000   0.0000   16.203   11.422  ?   ?    33.826   11.887 0.000000 11.88690 
1 1 1  -27  -16   24 o   31.926   14.848   4.3182   26.286   0.0000   0.0000   4.3182   26.286  ?   ?    31.926   14.848 0.000000 14.84758 
1 1 1  -27  -16   25 o   46.242   11.575   32.187   12.240   0.0000   0.0000   32.187   12.240  ?   ?    46.242   11.575 0.000000 11.57483 
1 1 1  -27  -15    1 f   37.504   12.723   15.352   13.041   0.0000   0.0000   15.352   13.041  ?   ?    37.504   12.723 0.000000 12.72290 
1 1 1  -27  -15    2 o   89.942   8.0964   94.301   16.515  102.851   22.625   84.549   24.164   93.392   10.764   84.003   12.965 9.389198 16.85086 
1 1 1  -27  -15    3 o  222.468   8.5378  574.104   43.462  573.588   60.936  574.639   62.006  221.066   12.070  221.180   12.277 -0.1136322 17.21656 
1 1 1  -27  -15    4 o  181.014   8.3214  380.310   34.438  427.447   48.860  333.772   48.548  190.980   11.209  168.150   12.688 22.83023 16.93023 
1 1 1  -27  -15    5 o   91.529   9.4108   98.394   19.465   80.395   30.706  110.486   25.169   80.446   17.173   96.473   11.614 -16.02673 20.73147 
1 1 1  -27  -15    6 o  223.738   12.892  592.397   65.842  592.397   65.842   0.0000   0.0000  223.738   12.892  ?   ?  0.000000 12.89160 
1 1 1  -27  -15    7 o  131.782   13.958  208.558   41.528  208.558   41.528   0.0000   0.0000  131.782   13.958  ?   ?  0.000000 13.95821 
1 1 1  -27  -15    8 o  173.474   12.682  358.090   50.086  358.090   50.086   0.0000   0.0000  173.474   12.682  ?   ?  0.000000 12.68227 
1 1 1  -27  -15    9 o  172.112   8.7665  346.384   34.475  425.435   49.836  273.840   47.741  189.463   11.529  150.657   13.983 38.80608 18.12242 
1 1 1  -27  -15   10 o   78.600   12.954   75.594   22.528   0.0000   0.0000   75.594   22.528  ?   ?    78.600   12.954 0.000000 12.95353 
1 1 1  -27  -15   11 o  133.572   10.328  212.210   31.379  212.885   39.873  211.112   50.856  132.217   13.337  128.922   17.672 3.295013 22.14020 
1 1 1  -27  -15   12 o  184.900   9.6687  405.857   40.841  419.139   53.712  387.653   62.881  185.625   12.699  175.784   15.772 9.841064 20.24848 
1 1 1  -27  -15   13 o   89.045   12.782   98.647   25.346   97.888   31.312  100.088   43.165   86.636   16.365   83.610   22.164 3.025513 27.55155 
1 1 1  -27  -15   14 o  118.488   8.2699  167.111   22.322   0.0000   0.0000  167.111   22.322  ?   ?   118.488   8.2699 0.000000 8.269911 
1 1 1  -27  -15   15 o   43.662   12.400   24.497   12.990   0.0000   0.0000   24.497   12.990  ?   ?    43.662   12.400 0.000000 12.39996 
1 1 1  -27  -15   16 o   33.889   15.491  -8.1686   26.904   0.0000   0.0000  -8.1686   26.904  ?   ?    33.889   15.491 0.000000 15.49113 
1 1 1  -27  -15   17 o   46.066   17.959   27.019   27.346   0.0000   0.0000   27.019   27.346  ?   ?    46.066   17.959 0.000000 17.95881 
1 1 1  -27  -15   18 f   40.260   11.571   21.386   11.246   0.0000   0.0000   21.386   11.246  ?   ?    40.260   11.571 0.000000 11.57103 
1 1 1  -27  -15   19 o  109.206   8.1072  146.386   20.152   0.0000   0.0000  146.386   20.152  ?   ?   109.206   8.1072 0.000000 8.107242 
1 1 1  -27  -15   20 o  103.351   10.043  137.428   23.495   0.0000   0.0000  137.428   23.495  ?   ?   103.351   10.043 0.000000 10.04304 
1 1 1  -27  -15   21 o   19.664   8.9707  -3.7766   8.9634   0.0000   0.0000  -3.7766   8.9634  ?   ?    19.664   8.9707 0.000000 8.970717 
1 1 1  -27  -15   22 o   45.006   11.181   28.092   11.484   0.0000   0.0000   28.092   11.484  ?   ?    45.006   11.181 0.000000 11.18106 
1 1 1  -27  -15   23 o   81.134   9.1394   85.821   16.703   0.0000   0.0000   85.821   16.703  ?   ?    81.134   9.1394 0.000000 9.139419 
1 1 1  -27  -15   24 o   34.335   11.763   17.126   11.153   0.0000   0.0000   17.126   11.153  ?   ?    34.335   11.763 0.000000 11.76345 
1 1 1  -27  -15   25 o   54.354   11.206   42.831   13.499   0.0000   0.0000   42.831   13.499  ?   ?    54.354   11.206 0.000000 11.20648 
1 1 1  -27  -14    1 o  168.464   11.237  331.765   43.148   0.0000   0.0000  331.765   43.148  ?   ?   168.464   11.237 0.000000 11.23674 
1 1 1  -27  -14    2 o  160.760   7.8977  299.334   29.016  318.318   40.647  279.607   41.435  165.059   10.802  154.366   11.798 10.69360 15.99597 
1 1 1  -27  -14    3 o  102.233   7.9685  121.550   18.528  109.225   25.579  135.154   26.874   96.010   11.875  107.145   11.102 -11.13472 16.25582 
1 1 1  -27  -14    4 o  176.571   8.0954  361.453   32.681  346.630   45.623  377.075   46.837  171.864   11.649  179.352   11.451 -7.488449 16.33488 
1 1 1  -27  -14    5 o  198.022   8.5732  455.361   38.826  522.727   56.277  394.172   53.635  211.049   11.677  182.706   12.888 28.34343 17.39154 
1 1 1  -27  -14    6 f  299.612   9.8548  1046.50   67.595  1170.90   96.196  925.179   95.003  314.749   13.362  278.670   14.926 36.07822 20.03325 
1 1 1  -27  -14    7 o   28.425   13.306 -20.2940   21.675 -20.2940   21.675   0.0000   0.0000   28.425   13.306  ?   ?  0.000000 13.30585 
1 1 1  -27  -14    8 o   66.295   17.980   55.350   28.011   55.350   28.011   0.0000   0.0000   66.295   17.980  ?   ?  0.000000 17.98034 
1 1 1  -27  -14   10 o   39.141   13.396   17.121   14.462   41.100   25.261   5.4303   17.638   57.359   17.563   34.041   14.018 23.31733 22.47135 
1 1 1  -27  -14   11 o   57.764   12.608   41.346   16.225   54.640   26.633   33.500   20.461   65.155   17.473   51.900   15.790 13.25468 23.55073 
1 1 1  -27  -14   12 o   86.879   12.189   92.198   23.610  105.275   30.690   73.235   36.955   91.505   15.160   73.531   20.926 17.97425 25.84023 
1 1 1  -27  -14   13 o  118.064   9.7869  166.711   26.251  167.286   36.478  166.093   37.806  115.819   14.024  114.971   14.678 0.8474197 20.30105 
1 1 1  -27  -14   14 o  106.938   16.904  150.472   40.065   0.0000   0.0000  150.472   40.065  ?   ?   106.938   16.904 0.000000 16.90405 
1 1 1  -27  -14   15 o   52.398   11.493   34.797   13.425   0.0000   0.0000   34.797   13.425  ?   ?    52.398   11.493 0.000000 11.49340 
1 1 1  -27  -14   16 o   29.389   11.080   8.5138   10.176   0.0000   0.0000   8.5138   10.176  ?   ?    29.389   11.080 0.000000 11.07988 
1 1 1  -27  -14   17 o   43.497   17.898   19.145   28.729   0.0000   0.0000   19.145   28.729  ?   ?    43.497   17.898 0.000000 17.89812 
1 1 1  -27  -14   18 o   88.179   8.5468   95.125   17.061   0.0000   0.0000   95.125   17.061  ?   ?    88.179   8.5468 0.000000 8.546767 
1 1 1  -27  -14   19 o   25.280   10.623   3.0353   10.429   0.0000   0.0000   3.0353   10.429  ?   ?    25.280   10.623 0.000000 10.62279 
1 1 1  -27  -14   20 o   68.912   9.6836   60.690   14.877   0.0000   0.0000   60.690   14.877  ?   ?    68.912   9.6836 0.000000 9.683637 
1 1 1  -27  -14   21 o   75.354   10.638   74.739   17.865   0.0000   0.0000   74.739   17.865  ?   ?    75.354   10.638 0.000000 10.63757 
1 1 1  -27  -14   22 o   58.512   11.581   46.964   14.984   0.0000   0.0000   46.964   14.984  ?   ?    58.512   11.581 0.000000 11.58075 
1 1 1  -27  -14   23 o   68.101   9.6266   60.961   14.610   0.0000   0.0000   60.961   14.610  ?   ?    68.101   9.6266 0.000000 9.626571 
1 1 1  -27  -14   24 o   51.464   10.616   36.827   12.109   0.0000   0.0000   36.827   12.109  ?   ?    51.464   10.616 0.000000 10.61636 
1 1 1  -27  -14   25 o   13.627   6.7827 -18.5825   8.3594   0.0000   0.0000 -18.5825   8.3594  ?   ?    13.627   6.7827 0.000000 6.782676 
1 1 1  -27  -13    1 o   93.979   11.133  104.060   23.520   0.0000   0.0000  104.060   23.520  ?   ?    93.979   11.133 0.000000 11.13301 
1 1 1  -27  -13    2 o  108.020   11.396  137.302   27.796   0.0000   0.0000  137.302   27.796  ?   ?   108.020   11.396 0.000000 11.39627 
1 1 1  -27  -13    3 o   51.461   10.064   31.779   11.447   28.674   15.441   35.568   17.057   48.689   13.409   54.025   13.742 -5.335976 19.20042 
1 1 1  -27  -13    4 o  121.223   7.7416  170.478   21.401  183.982   30.156  156.776   30.377  125.317   10.596  115.342   11.648 9.974045 15.74649 
1 1 1  -27  -13    5 o   31.650   10.837   10.741   9.4653   24.036   12.276  -8.7501   14.864   44.558   11.824   25.521   11.607 19.03729 16.56915 
1 1 1  -27  -13    6 o  162.597   12.408  311.922   45.902  311.922   45.902   0.0000   0.0000  162.597   12.408  ?   ?  0.000000 12.40841 
1 1 1  -27  -13    7 o  102.591   9.1825  123.283   21.368  132.184   33.284  117.043   27.869  104.762   14.226   99.018   12.560 5.744118 18.97701 
1 1 1  -27  -13    9 o   98.068   16.393  118.709   35.555  118.709   35.555   0.0000   0.0000   98.068   16.393  ?   ?  0.000000 16.39319 
1 1 1  -27  -13   10 o   70.841   11.203   60.477   17.589   75.963   28.455   50.900   22.376   77.748   16.478   63.717   15.475 14.03063 22.60521 
1 1 1  -27  -13   11 o   61.554   12.144   46.507   16.527   49.495   27.349   44.788   20.744   62.250   18.091   59.638   15.146 2.612183 23.59472 
1 1 1  -27  -13   12 o   82.185   10.805   81.381   19.865   97.231   29.856   68.790   26.609   87.971   15.363   73.332   16.256 14.63937 22.36674 
1 1 1  -27  -13   13 o   49.347   15.511   30.532   19.558   21.907   25.405   43.082   30.644   45.982   17.468   57.875   19.504 -11.89302 26.18282 
1 1 1  -27  -13   14 o  107.744   10.715  140.795   26.116  131.569   34.794  152.699   39.524  101.234   15.484  108.508   16.400 -7.274292 22.55480 
1 1 1  -27  -13   15 o   17.783   8.5229 -13.2780   9.9589   0.0000   0.0000 -13.2780   9.9589  ?   ?    17.783   8.5229 0.000000 8.522885 
1 1 1  -27  -13   16 o   71.681   9.5627   62.920   15.322   0.0000   0.0000   62.920   15.322  ?   ?    71.681   9.5627 0.000000 9.562739 
1 1 1  -27  -13   17 o   74.085   19.443   81.542   33.431   0.0000   0.0000   81.542   33.431  ?   ?    74.085   19.443 0.000000 19.44307 
1 1 1  -27  -13   18 o   57.231   19.597   50.150   30.950   0.0000   0.0000   50.150   30.950  ?   ?    57.231   19.597 0.000000 19.59659 
1 1 1  -27  -13   19 o   53.090   11.271   36.952   13.293   0.0000   0.0000   36.952   13.293  ?   ?    53.090   11.271 0.000000 11.27083 
1 1 1  -27  -13   20 o   53.300   19.443   47.152   30.863   0.0000   0.0000   47.152   30.863  ?   ?    53.300   19.443 0.000000 19.44290 
1 1 1  -27  -13   21 o   16.374   7.8375 -10.1144   8.3642   0.0000   0.0000 -10.1144   8.3642  ?   ?    16.374   7.8375 0.000000 7.837508 
1 1 1  -27  -13   22 o   55.076   11.935   41.827   14.632   0.0000   0.0000   41.827   14.632  ?   ?    55.076   11.935 0.000000 11.93458 
1 1 1  -27  -13   23 o   33.347   11.801   14.778   11.271   0.0000   0.0000   14.778   11.271  ?   ?    33.347   11.801 0.000000 11.80057 
1 1 1  -27  -13   24 o   94.658   8.8446  115.939   18.970   0.0000   0.0000  115.939   18.970  ?   ?    94.658   8.8446 0.000000 8.844644 
1 1 1  -27  -13   25 o   35.434   16.249   11.828   29.915   0.0000   0.0000   11.828   29.915  ?   ?    35.434   16.249 0.000000 16.24907 
1 1 1  -27  -13   26 o   53.616   11.159   41.038   13.269   0.0000   0.0000   41.038   13.269  ?   ?    53.616   11.159 0.000000 11.15877 
1 1 1  -27  -12    1 o   49.433   13.806   29.427   16.244   0.0000   0.0000   29.427   16.244  ?   ?    49.433   13.806 0.000000 13.80639 
1 1 1  -27  -12    3 o  123.570   11.323  179.184   31.720   0.0000   0.0000  179.184   31.720  ?   ?   123.570   11.323 0.000000 11.32326 
1 1 1  -27  -12    4 o  156.630   7.9178  284.175   28.338  281.152   39.653  287.330   40.513  154.976   11.238  156.643   11.359 -1.666794 15.97855 
1 1 1  -27  -12    5 o  248.227   12.623  723.318   71.595  723.318   71.595   0.0000   0.0000  248.227   12.623  ?   ?  0.000000 12.62305 
1 1 1  -27  -12    6 o   85.553   9.6379   86.061   18.574  117.992   28.783   63.277   24.314   99.482   12.926   71.825   15.239 27.65708 19.98285 
1 1 1  -27  -12    7 o   22.518   10.363  -9.0885   12.317   0.0000   0.0000  -9.0885   12.317  ?   ?    22.518   10.363 0.000000 10.36275 
1 1 1  -27  -12    8 o  107.327   9.1167  134.855   22.219  138.708   34.579  132.146   28.997  107.234   14.432  105.365   12.232 1.869209 18.91869 
1 1 1  -27  -12    9 o  106.933   14.498  138.364   34.626  138.364   34.626   0.0000   0.0000  106.933   14.498  ?   ?  0.000000 14.49819 
1 1 1  -27  -12   11 o  138.856   9.0288  226.291   28.584  268.565   41.556  188.326   39.381  149.930   12.196  124.548   14.037 25.38145 18.59489 
1 1 1  -27  -12   12 o  110.566   9.2660  144.487   23.270  171.657   35.128  123.240   31.064  118.880   13.107  100.171   13.902 18.70924 19.10639 
1 1 1  -27  -12   13 o  125.172   9.5443  186.092   27.181  208.688   37.962  162.321   38.936  130.819   12.823  113.801   15.313 17.01752 19.97285 
1 1 1  -27  -12   14 o   72.160   13.637   65.834   21.732   96.477   28.911   26.024   32.952   86.918   15.054   50.125   19.663 36.79270 24.76459 
1 1 1  -27  -12   15 o   93.495   11.471  107.635   24.072  104.812   32.300  111.163   36.102   89.216   16.397   90.790   17.982 -1.573555 24.33555 
1 1 1  -27  -12   16 o   94.665   8.5049  107.532   18.260   0.0000   0.0000  107.532   18.260  ?   ?    94.665   8.5049 0.000000 8.504933 
1 1 1  -27  -12   17 o   52.340   10.660   34.651   12.356   0.0000   0.0000   34.651   12.356  ?   ?    52.340   10.660 0.000000 10.66046 
1 1 1  -27  -12   18 o   75.308   19.685   85.946   34.358   0.0000   0.0000   85.946   34.358  ?   ?    75.308   19.685 0.000000 19.68526 
1 1 1  -27  -12   19 f   95.576   18.406  135.781   38.866   0.0000   0.0000  135.781   38.866  ?   ?    95.576   18.406 0.000000 18.40627 
1 1 1  -27  -12   20 o  105.604   8.5363  137.383   20.490   0.0000   0.0000  137.383   20.490  ?   ?   105.604   8.5363 0.000000 8.536292 
1 1 1  -27  -12   21 o   35.538   11.641   16.641   10.935   0.0000   0.0000   16.641   10.935  ?   ?    35.538   11.641 0.000000 11.64104 
1 1 1  -27  -12   22 o   21.265   9.2549   0.1414   8.4377   0.0000   0.0000   0.1414   8.4377  ?   ?    21.265   9.2549 0.000000 9.254922 
1 1 1  -27  -12   23 o  104.137   9.9367  140.877   23.435   0.0000   0.0000  140.877   23.435  ?   ?   104.137   9.9367 0.000000 9.936712 
1 1 1  -27  -12   24 o   23.931   10.142   3.1558   9.6391   0.0000   0.0000   3.1558   9.6391  ?   ?    23.931   10.142 0.000000 10.14235 
1 1 1  -27  -12   25 o   26.882   11.051   6.7379   10.938   0.0000   0.0000   6.7379   10.938  ?   ?    26.882   11.051 0.000000 11.05075 
1 1 1  -27  -12   26 o   34.319   11.726   16.859   11.079   0.0000   0.0000   16.859   11.079  ?   ?    34.319   11.726 0.000000 11.72551 
1 1 1  -27  -11    1 o   46.452   13.834   25.575   15.827   0.0000   0.0000   25.575   15.827  ?   ?    46.452   13.834 0.000000 13.83358 
1 1 1  -27  -11    2 o  196.177   11.669  449.248   52.243   0.0000   0.0000  449.248   52.243  ?   ?   196.177   11.669 0.000000 11.66933 
1 1 1  -27  -11    3 o  148.015   11.053  256.047   37.233   0.0000   0.0000  256.047   37.233  ?   ?   148.015   11.053 0.000000 11.05287 
1 1 1  -27  -11    4 o  142.307   11.057  236.943   35.790  236.943   35.790   0.0000   0.0000  142.307   11.057  ?   ?  0.000000 11.05736 
1 1 1  -27  -11    5 f  204.138   8.2821  482.653   38.678  488.235   54.511  476.993   54.888  204.276   11.689  201.823   11.916 2.453262 16.69238 
1 1 1  -27  -11    6 o  162.071   11.579  308.143   42.736   0.0000   0.0000  308.143   42.736  ?   ?   162.071   11.579 0.000000 11.57864 
1 1 1  -27  -11    7 o  181.076   12.408  386.216   51.197  386.216   51.197   0.0000   0.0000  181.076   12.408  ?   ?  0.000000 12.40835 
1 1 1  -27  -11    8 o  123.731   8.7685  178.557   24.710  200.733   37.325  161.253   32.970  130.058   12.680  116.490   12.544 13.56733 17.83591 
1 1 1  -27  -11    9 o   67.647   17.966   57.405   28.327   57.405   28.327   0.0000   0.0000   67.647   17.966  ?   ?  0.000000 17.96551 
1 1 1  -27  -11   10 o   94.882   15.466  110.530   32.482  110.530   32.482   0.0000   0.0000   94.882   15.466  ?   ?  0.000000 15.46560 
1 1 1  -27  -11   11 o  222.717   13.432  594.065   68.259  594.065   68.259   0.0000   0.0000  222.717   13.432  ?   ?  0.000000 13.43177 
1 1 1  -27  -11   12 o   60.813   16.140   46.968   22.871   0.0000   0.0000   46.968   22.871  ?   ?    60.813   16.140 0.000000 16.13965 
1 1 1  -27  -11   13 o  102.342   10.478  125.409   24.235  181.510   37.776   86.168   31.594  121.559   13.800   81.574   17.424 39.98549 22.22731 
1 1 1  -27  -11   14 o   96.589   11.842  114.046   25.672  124.150   35.980  103.567   36.641   98.090   16.592   88.093   18.722 9.996452 25.01577 
1 1 1  -27  -11   15 o  136.824   9.4844  224.091   29.565  230.627   41.698  217.484   41.926  135.888   13.567  131.480   14.131 4.407486 19.58939 
1 1 1  -27  -11   16 o  137.702   6.8879  223.205   21.674  212.430   41.548  227.234   25.405  128.936   14.296  138.285   8.0488 -9.348480 16.40634 
1 1 1  -27  -11   17 o   53.769   10.292   36.204   12.224   0.0000   0.0000   36.204   12.224  ?   ?    53.769   10.292 0.000000 10.29199 
1 1 1  -27  -11   18 o   31.274   10.513   11.631   8.9043   0.0000   0.0000   11.631   8.9043  ?   ?    31.274   10.513 0.000000 10.51332 
1 1 1  -27  -11   19 o   61.609   19.694   59.466   31.413   0.0000   0.0000   59.466   31.413  ?   ?    61.609   19.694 0.000000 19.69402 
1 1 1  -27  -11   20 o   56.645   20.639   53.457   34.761   0.0000   0.0000   53.457   34.761  ?   ?    56.645   20.639 0.000000 20.63869 
1 1 1  -27  -11   21 o   89.387   8.8108   99.507   17.820   0.0000   0.0000   99.507   17.820  ?   ?    89.387   8.8108 0.000000 8.810756 
1 1 1  -27  -11   22 o   27.706   10.188   8.6424   8.5000   0.0000   0.0000   8.6424   8.5000  ?   ?    27.706   10.188 0.000000 10.18791 
1 1 1  -27  -11   23 o   58.992   9.9989   45.533   13.040   0.0000   0.0000   45.533   13.040  ?   ?    58.992   9.9989 0.000000 9.998880 
1 1 1  -27  -11   25 o   14.810   7.1788 -10.8926   7.5599   0.0000   0.0000 -10.8926   7.5599  ?   ?    14.810   7.1788 0.000000 7.178818 
1 1 1  -27  -11   26 o   63.150   10.529   54.512   14.707   0.0000   0.0000   54.512   14.707  ?   ?    63.150   10.529 0.000000 10.52922 
1 1 1  -27  -10    1 o   35.583   10.677   14.823   9.4008   14.225   12.494   15.602   14.272   36.428   12.452   38.417   13.301 -1.988899 18.21997 
1 1 1  -27  -10    2 o  194.033   11.649  439.192   51.578   0.0000   0.0000  439.192   51.578  ?   ?   194.033   11.649 0.000000 11.64923 
1 1 1  -27  -10    4 o  220.287   12.037  567.218   60.555   0.0000   0.0000  567.218   60.555  ?   ?   220.287   12.037 0.000000 12.03689 
1 1 1  -27  -10    5 o  223.749   8.5653  579.837   43.853  579.248   61.785  580.436   62.253  222.475   12.161  222.672   12.243 -0.1977997 17.25569 
1 1 1  -27  -10    6 o  187.658   8.2255  408.018   35.300  399.824   49.636  416.404   50.212  184.724   11.783  188.567   11.673 -3.843079 16.58579 
1 1 1  -27  -10    7 o  129.279   7.8658  193.966   23.201  196.554   32.853  191.391   32.770  129.336   11.190  127.577   11.322 1.759041 15.91920 
1 1 1  -27  -10    8 o   85.059   9.5395   85.118   18.281   86.222   28.476   84.343   23.844   84.011   15.351   83.823   12.815 0.1876373 19.99687 
1 1 1  -27  -10    9 o  210.197   8.9214  514.118   42.891  560.010   61.692  471.179   59.674  217.900   12.401  199.476   13.122 18.42386 18.05515 
1 1 1  -27  -10   10 o  172.344   13.406  354.117   52.550  354.117   52.550   0.0000   0.0000  172.344   13.406  ?   ?  0.000000 13.40619 
1 1 1  -27  -10   11 o   76.843   17.289   74.609   29.717   74.609   29.717   0.0000   0.0000   76.843   17.289  ?   ?  0.000000 17.28911 
1 1 1  -27  -10   12 o  199.189   8.8731  464.829   40.416  516.119   57.232  413.811   57.081  208.043   12.052  185.275   13.532 22.76808 18.12107 
1 1 1  -27  -10   13 o   38.945   13.849   16.457   15.542   39.143   25.358   2.8090   19.668   55.719   17.682   34.162   14.483 21.55639 22.85631 
1 1 1  -27  -10   14 o  182.822   9.0358  395.376   37.753  406.504   54.109  384.821   52.700  182.387   13.027  177.418   13.049 4.969162 18.43822 
1 1 1  -27  -10   15 o  136.672   9.7495  223.697   30.346  198.366   41.469  252.899   44.525  125.316   14.715  142.393   13.813 -17.07665 20.18260 
1 1 1  -27  -10   16 o   46.228   18.142   22.409   28.062   0.0000   0.0000   22.409   28.062  ?   ?    46.228   18.142 0.000000 18.14235 
1 1 1  -27  -10   17 o  120.366   8.3399  173.353   22.870   0.0000   0.0000  173.353   22.870  ?   ?   120.366   8.3399 0.000000 8.339924 
1 1 1  -27  -10   18 f   26.929   10.713   5.5699   9.9054   0.0000   0.0000   5.5699   9.9054  ?   ?    26.929   10.713 0.000000 10.71252 
1 1 1  -27  -10   19 o  122.884   8.3106  182.785   23.274   0.0000   0.0000  182.785   23.274  ?   ?   122.884   8.3106 0.000000 8.310627 
1 1 1  -27  -10   20 o   47.671   18.481   31.757   28.833   0.0000   0.0000   31.757   28.833  ?   ?    47.671   18.481 0.000000 18.48103 
1 1 1  -27  -10   21 o   79.076   19.729  101.306   35.646   0.0000   0.0000  101.306   35.646  ?   ?    79.076   19.729 0.000000 19.72938 
1 1 1  -27  -10   22 o   57.502   10.876   43.507   13.812   0.0000   0.0000   43.507   13.812  ?   ?    57.502   10.876 0.000000 10.87643 
1 1 1  -27  -10   23 o   56.780   19.981   58.688   32.280   0.0000   0.0000   58.688   32.280  ?   ?    56.780   19.981 0.000000 19.98096 
1 1 1  -27  -10   24 o   56.426   11.774   44.221   14.736   0.0000   0.0000   44.221   14.736  ?   ?    56.426   11.774 0.000000 11.77350 
1 1 1  -27  -10   25 o   48.182   12.395   33.741   13.769   0.0000   0.0000   33.741   13.769  ?   ?    48.182   12.395 0.000000 12.39504 
1 1 1  -27  -10   26 o   64.247   10.415   55.826   14.815   0.0000   0.0000   55.826   14.815  ?   ?    64.247   10.415 0.000000 10.41545 
1 1 1  -27   -9    1 f  206.542   8.2577  492.916   39.020  451.271   55.045  534.980   55.321  196.649   12.272  214.456   11.292 -17.80699 16.67663 
1 1 1  -27   -9    2 o  135.294   10.959  213.678   33.698  213.678   33.698   0.0000   0.0000  135.294   10.959  ?   ?  0.000000 10.95874 
1 1 1  -27   -9    3 o  240.676   12.441  676.601   68.408   0.0000   0.0000  676.601   68.408  ?   ?   240.676   12.441 0.000000 12.44088 
1 1 1  -27   -9    4 o  108.368   11.489  138.049   28.109   0.0000   0.0000  138.049   28.109  ?   ?   108.368   11.489 0.000000 11.48934 
1 1 1  -27   -9    5 o  234.262   12.344  641.971   66.059   0.0000   0.0000  641.971   66.059  ?   ?   234.262   12.344 0.000000 12.34438 
1 1 1  -27   -9    6 o  172.903   8.1206  346.268   32.098  310.177   44.992  383.676   45.805  162.558   12.161  181.231   11.078 -18.67322 16.45062 
1 1 1  -27   -9    7 o  212.228   8.5018  522.203   41.279  523.827   58.152  520.554   58.606  211.354   12.052  210.637   12.189 0.7172394 17.14124 
1 1 1  -27   -9    8 o  180.911   12.480  385.612   51.443  385.612   51.443   0.0000   0.0000  180.911   12.480  ?   ?  0.000000 12.48040 
1 1 1  -27   -9    9 o  275.735   9.5450  885.307   60.244  908.898   85.667  862.227   84.735  277.229   13.520  269.865   13.742 7.364227 19.27806 
1 1 1  -27   -9   10 o   84.359   10.520   84.431   19.904  105.250   34.005   73.580   24.549   92.266   16.691   77.558   14.335 14.70752 22.00209 
1 1 1  -27   -9   11 o  146.267   12.657  255.146   42.024  255.146   42.024   0.0000   0.0000  146.267   12.657  ?   ?  0.000000 12.65743 
1 1 1  -27   -9   12 o  200.745   12.719  481.951   58.230  481.951   58.230   0.0000   0.0000  200.745   12.719  ?   ?  0.000000 12.71865 
1 1 1  -27   -9   13 o  123.853   9.1602  181.027   25.824  210.937   37.811  154.877   35.354  132.100   12.640  112.349   14.032 19.75079 18.88551 
1 1 1  -27   -9   14 o  105.271   9.7427  132.225   23.245  155.715   34.795  113.292   31.239  112.207   13.819   94.970   14.833 17.23624 20.27265 
1 1 1  -27   -9   15 f  115.654   10.208  160.854   26.787  167.870   36.593  152.754   39.317  115.823   14.070  108.966   16.234 6.857079 21.48314 
1 1 1  -27   -9   16 o  127.158   9.9095  194.934   28.659  205.358   39.242  183.021   41.953  127.848   13.598  118.889   15.782 8.958694 20.83220 
1 1 1  -27   -9   17 o   65.970   14.072   56.859   20.632   30.965   27.864   88.283   30.696   49.715   18.417   80.475   17.163 -30.76009 25.17412 
1 1 1  -27   -9   18 o   80.612   9.1399   79.182   16.593   0.0000   0.0000   79.182   16.593  ?   ?    80.612   9.1399 0.000000 9.139870 
1 1 1  -27   -9   19 f   50.073   11.554   32.555   12.993   0.0000   0.0000   32.555   12.993  ?   ?    50.073   11.554 0.000000 11.55373 
1 1 1  -27   -9   20 o  104.399   17.336  157.039   40.036   0.0000   0.0000  157.039   40.036  ?   ?   104.399   17.336 0.000000 17.33606 
1 1 1  -27   -9   21 o   53.252   19.308   45.155   30.371   0.0000   0.0000   45.155   30.371  ?   ?    53.252   19.308 0.000000 19.30772 
1 1 1  -27   -9   22 o   91.857   18.734  131.860   38.111   0.0000   0.0000  131.860   38.111  ?   ?    91.857   18.734 0.000000 18.73392 
1 1 1  -27   -9   23 o   27.513   11.002   6.7965   10.501   0.0000   0.0000   6.7965   10.501  ?   ?    27.513   11.002 0.000000 11.00153 
1 1 1  -27   -9   24 o   27.708   10.600   8.3672   9.3974   0.0000   0.0000   8.3672   9.3974  ?   ?    27.708   10.600 0.000000 10.60035 
1 1 1  -27   -9   25 o   50.567   11.943   36.206   13.622   0.0000   0.0000   36.206   13.622  ?   ?    50.567   11.943 0.000000 11.94251 
1 1 1  -27   -9   26 o   15.126   7.3614 -12.5941   8.1658   0.0000   0.0000 -12.5941   8.1658  ?   ?    15.126   7.3614 0.000000 7.361371 
1 1 1  -27   -8    1 o   53.601   11.958   34.650   14.320   34.650   14.320   0.0000   0.0000   53.601   11.958  ?   ?  0.000000 11.95767 
1 1 1  -27   -8    2 o  283.321   9.2886  928.727   60.248  951.038   85.210  906.423   85.196  285.420   13.057  278.504   13.383 6.916748 18.69783 
1 1 1  -27   -8    3 o  139.666   11.201  227.853   35.563   0.0000   0.0000  227.853   35.563  ?   ?   139.666   11.201 0.000000 11.20111 
1 1 1  -27   -8    4 o  170.401   11.443  338.950   44.441   0.0000   0.0000  338.950   44.441  ?   ?   170.401   11.443 0.000000 11.44286 
1 1 1  -27   -8    5 o  147.535   11.166  254.387   37.484   0.0000   0.0000  254.387   37.484  ?   ?   147.535   11.166 0.000000 11.16579 
1 1 1  -27   -8    6 f  260.882   9.0741  788.848   54.186  750.301   76.410  827.840   76.852  252.848   13.228  265.888   12.644 -13.03973 18.29957 
1 1 1  -27   -8    7 o  133.349   7.9451  206.230   24.178  203.975   33.816  208.589   34.582  131.834   11.298  133.291   11.427 -1.457520 16.06963 
1 1 1  -27   -8    8 o  196.236   8.4569  446.750   37.955  431.757   53.032  462.494   54.344  191.697   12.130  198.478   12.000 -6.781494 17.06251 
1 1 1  -27   -8    9 o  105.057   9.2589  129.141   22.071  158.465   32.720  104.661   29.896  115.546   12.554   93.059   14.485 22.48647 19.16842 
1 1 1  -27   -8   10 o   45.892   13.036   25.531   14.355  -5.6720   21.152   52.171   19.544   32.468   14.373   65.297   13.503 -32.82941 19.72080 
1 1 1  -27   -8   11 o  212.252   12.866  535.418   62.310  535.418   62.310   0.0000   0.0000  212.252   12.866  ?   ?  0.000000 12.86620 
1 1 1  -27   -8   12 o  150.636   13.168  272.562   45.017  272.562   45.017   0.0000   0.0000  150.636   13.168  ?   ?  0.000000 13.16827 
1 1 1  -27   -8   13 f   37.991   15.248   10.022   20.250   10.022   20.250   0.0000   0.0000   37.991   15.248  ?   ?  0.000000 15.24829 
1 1 1  -27   -8   14 o  120.498   9.2924  172.181   25.471  179.465   38.040  166.262   34.293  120.556   14.026  116.540   13.061 4.016479 19.16507 
1 1 1  -27   -8   15 o   90.828   10.240   99.495   20.950  116.601   31.677   86.197   27.931   95.968   14.880   81.975   15.429 13.99227 21.43519 
1 1 1  -27   -8   16 o   47.948   15.216   29.331   18.779   18.625   25.386   42.270   27.908   43.796   17.235   56.329   18.605 -12.53317 25.36111 
1 1 1  -27   -8   17 o   68.551   13.536   60.578   20.517   73.711   27.649   44.486   30.607   73.817   16.728   56.885   19.487 16.93142 25.68213 
1 1 1  -27   -8   18 o  129.266   9.9203  203.771   29.173  235.105   40.203  168.923   42.397  136.015   13.054  111.354   17.159 24.66066 21.55994 
1 1 1  -27   -8   19 o   53.766   10.884   36.876   12.954   0.0000   0.0000   36.876   12.954  ?   ?    53.766   10.884 0.000000 10.88376 
1 1 1  -27   -8   20 o   55.335   10.907   39.402   13.343   0.0000   0.0000   39.402   13.343  ?   ?    55.335   10.907 0.000000 10.90679 
1 1 1  -27   -8   21 o   81.050   19.347  102.635   35.448   0.0000   0.0000  102.635   35.448  ?   ?    81.050   19.347 0.000000 19.34722 
1 1 1  -27   -8   23 o   83.017   8.9319   86.425   16.731   0.0000   0.0000   86.425   16.731  ?   ?    83.017   8.9319 0.000000 8.931916 
1 1 1  -27   -8   24 o   33.434   11.218   14.726   10.139   0.0000   0.0000   14.726   10.139  ?   ?    33.434   11.218 0.000000 11.21829 
1 1 1  -27   -8   25 o   41.637   11.627   24.331   11.522   0.0000   0.0000   24.331   11.522  ?   ?    41.637   11.627 0.000000 11.62734 
1 1 1  -27   -8   26 o   25.608   10.333   5.8172   9.3521   0.0000   0.0000   5.8172   9.3521  ?   ?    25.608   10.333 0.000000 10.33281 
1 1 1  -27   -7    1 o  155.119   7.7946  277.970   27.629  276.113   38.948  279.851   39.199  153.982   11.108  155.027   11.103 -1.044998 15.70607 
1 1 1  -27   -7    2 o  187.031   8.0775  404.132   34.551  382.271   48.729  426.235   48.998  181.079   11.803  191.400   11.216 -10.32123 16.28240 
1 1 1  -27   -7    3 o  290.471   13.445  986.356   89.286   0.0000   0.0000  986.356   89.286  ?   ?   290.471   13.445 0.000000 13.44494 
1 1 1  -27   -7    4 o  238.059   12.433  661.684   67.617   0.0000   0.0000  661.684   67.617  ?   ?   238.059   12.433 0.000000 12.43304 
1 1 1  -27   -7    5 o  121.240   11.067  172.093   30.419   0.0000   0.0000  172.093   30.419  ?   ?   121.240   11.067 0.000000 11.06653 
1 1 1  -27   -7    6 o   98.408   11.841  114.363   26.176   0.0000   0.0000  114.363   26.176  ?   ?    98.408   11.841 0.000000 11.84062 
1 1 1  -27   -7    7 o   95.581   8.4192  106.456   18.259  112.187   24.634   99.468   27.202   97.541   11.221   91.214   13.409 6.327049 17.48417 
1 1 1  -27   -7    8 o  104.398   8.3524  126.919   19.823  115.073   26.874  141.056   29.358   98.490   12.160  109.251   11.915 -10.76151 17.02479 
1 1 1  -27   -7    9 o  183.144   8.4347  389.365   35.318  374.351   49.669  404.720   50.230  178.339   12.223  185.599   11.868 -7.259338 17.03648 
1 1 1  -27   -7   10 o  129.165   8.6198  194.501   25.377  192.543   36.358  196.362   35.438  127.301   12.625  128.733   12.152 -1.431419 17.52294 
1 1 1  -27   -7   11 f  192.624   8.7543  432.539   38.556  492.013   55.161  375.725   53.913  204.077   11.842  177.525   13.345 26.55203 17.84148 
1 1 1  -27   -7   12 o   89.200   14.751   97.885   29.111   97.885   29.111   0.0000   0.0000   89.200   14.751  ?   ?  0.000000 14.75132 
1 1 1  -27   -7   13 o   31.466   14.181  -8.7248   21.591  -8.7248   21.591   0.0000   0.0000   31.466   14.181  ?   ?  0.000000 14.18143 
1 1 1  -27   -7   14 o  122.888   13.062  184.403   36.235  184.403   36.235   0.0000   0.0000  122.888   13.062  ?   ?  0.000000 13.06231 
1 1 1  -27   -7   15 o   37.290   13.568   14.758   15.016   25.934   26.368   9.3946   18.267   48.188   17.903   36.020   14.474 12.16813 23.02203 
1 1 1  -27   -7   16 o   24.545   10.845  -2.5931   11.985 -20.8303   21.203   5.9694   14.528   27.216   12.869   31.354   12.795 -4.138311 18.14734 
1 1 1  -27   -7   17 o   65.986   14.431   56.856   21.220   47.978   30.188   65.527   29.834   58.860   19.345   68.560   18.540 -9.699184 26.79521 
1 1 1  -27   -7   18 o   47.663   15.154   29.862   18.619   33.482   25.195   25.507   27.638   50.338   17.657   46.842   18.112 3.495819 25.29458 
1 1 1  -27   -7   19 o   66.349   9.7918   54.597   14.446   0.0000   0.0000   54.597   14.446  ?   ?    66.349   9.7918 0.000000 9.791836 
1 1 1  -27   -7   20 o   61.521   19.262   58.058   30.190   0.0000   0.0000   58.058   30.190  ?   ?    61.521   19.262 0.000000 19.26227 
1 1 1  -27   -7   22 f   52.825   19.152   43.988   29.883   0.0000   0.0000   43.988   29.883  ?   ?    52.825   19.152 0.000000 19.15222 
1 1 1  -27   -7   23 o   53.714   19.387   48.307   30.577   0.0000   0.0000   48.307   30.577  ?   ?    53.714   19.387 0.000000 19.38714 
1 1 1  -27   -7   24 o   61.200   10.627   49.501   14.369   0.0000   0.0000   49.501   14.369  ?   ?    61.200   10.627 0.000000 10.62727 
1 1 1  -27   -7   25 o   19.946   9.1138  -3.9924   9.2985   0.0000   0.0000  -3.9924   9.2985  ?   ?    19.946   9.1138 0.000000 9.113780 
1 1 1  -27   -6    1 o  102.350   7.6451  121.337   17.808  138.694   25.368  104.470   25.006  109.040   10.269   94.193   11.841 14.84715 15.67412 
1 1 1  -27   -6    2 f  289.110   13.349  975.450   88.237   0.0000   0.0000  975.450   88.237  ?   ?   289.110   13.349 0.000000 13.34948 
1 1 1  -27   -6    3 o  161.927   7.9087  303.046   29.269  292.330   41.246  313.915   41.540  158.314   11.442  164.164   11.103 -5.849533 15.94389 
1 1 1  -27   -6    4 o  254.502   12.673  756.128   73.707   0.0000   0.0000  756.128   73.707  ?   ?   254.502   12.673 0.000000 12.67319 
1 1 1  -27   -6    5 o  120.442   11.469  170.045   31.284   0.0000   0.0000  170.045   31.284  ?   ?   120.442   11.469 0.000000 11.46871 
1 1 1  -27   -6    6 o  134.943   11.833  213.587   36.234   0.0000   0.0000  213.587   36.234  ?   ?   134.943   11.833 0.000000 11.83275 
1 1 1  -27   -6    7 o  167.674   11.892  329.448   45.414   0.0000   0.0000  329.448   45.414  ?   ?   167.674   11.892 0.000000 11.89185 
1 1 1  -27   -6    8 o  151.758   8.1625  267.095   28.292  249.254   39.129  286.642   40.957  145.649   11.820  156.350   11.508 -10.70096 16.49688 
1 1 1  -27   -6    9 o   56.919   11.100   39.042   13.963   33.164   18.790   46.292   20.868   52.268   14.936   61.371   14.969 -9.102951 21.14584 
1 1 1  -27   -6   10 f   87.972   9.5492   91.068   18.949   99.207   27.456   83.663   26.187   90.723   13.621   82.966   14.283 7.757088 19.73727 
1 1 1  -27   -6   11 o  136.227   8.8038  216.728   27.347  233.764   39.985  201.757   37.484  140.189   12.575  130.105   12.730 10.08391 17.89402 
1 1 1  -27   -6   12 o  110.282   12.624  146.057   31.340   0.0000   0.0000  146.057   31.340  ?   ?   110.282   12.624 0.000000 12.62375 
1 1 1  -27   -6   13 o  126.777   13.006  194.267   37.265  194.267   37.265   0.0000   0.0000  126.777   13.006  ?   ?  0.000000 13.00619 
1 1 1  -27   -6   14 o  139.496   12.836  236.387   40.588  236.387   40.588   0.0000   0.0000  139.496   12.836  ?   ?  0.000000 12.83607 
1 1 1  -27   -6   15 o  120.262   9.2103  171.839   25.199  203.600   37.227  144.980   34.235  128.962   12.759  107.835   14.193 21.12731 19.08496 
1 1 1  -27   -6   16 o   35.839   13.046   13.713   13.885   15.868   23.690   12.585   17.137   41.931   16.603   36.879   14.261 5.052513 21.88737 
1 1 1  -27   -6   17 o   57.734   13.123   42.840   16.974   41.462   28.972   43.560   20.945   55.589   18.962   57.284   15.553 -1.694962 24.52434 
1 1 1  -27   -6   18 o  106.918   10.606  140.384   25.654  140.250   34.990  140.538   37.725  103.430   15.211  102.316   16.656 1.113434 22.55643 
1 1 1  -27   -6   19 o   51.526   10.016   33.327   11.405   24.409   28.038   35.095   12.484   45.919   18.100   52.608   10.716 -6.688347 21.03444 
1 1 1  -27   -6   21 o   17.163   8.1103  -8.6014   8.3953   0.0000   0.0000  -8.6014   8.3953  ?   ?    17.163   8.1103 0.000000 8.110331 
1 1 1  -27   -6   22 o   20.867   9.3801  -3.0361   9.3757   0.0000   0.0000  -3.0361   9.3757  ?   ?    20.867   9.3801 0.000000 9.380135 
1 1 1  -27   -6   23 o   55.611   19.482   51.636   30.664   0.0000   0.0000   51.636   30.664  ?   ?    55.611   19.482 0.000000 19.48174 
1 1 1  -27   -6   24 o   42.062   18.122   21.415   31.701   0.0000   0.0000   21.415   31.701  ?   ?    42.062   18.122 0.000000 18.12224 
1 1 1  -27   -6   25 o   59.729   9.4708   46.113   12.536   0.0000   0.0000   46.113   12.536  ?   ?    59.729   9.4708 0.000000 9.470776 
1 1 1  -27   -5    1 o  273.084   12.921  868.567   80.661   0.0000   0.0000  868.567   80.661  ?   ?   273.084   12.921 0.000000 12.92122 
1 1 1  -27   -5    2 o   36.577   10.632   15.793   9.4445   9.0517   12.659   24.257   14.184   32.709   12.352   45.157   13.000 -12.44721 17.93297 
1 1 1  -27   -5    3 f  259.321   8.9616  777.454   53.195  822.738   75.462  732.727   74.997  265.741   12.422  250.521   13.104 15.22070 18.05595 
1 1 1  -27   -5    4 o  140.271   7.8395  227.570   25.109  225.482   35.326  229.701   35.695  138.982   11.182  140.282   11.192 -1.299866 15.82080 
1 1 1  -27   -5    5 o   75.448   14.095   68.617   23.483   0.0000   0.0000   68.617   23.483  ?   ?    75.448   14.095 0.000000 14.09540 
1 1 1  -27   -5    6 o  247.276   12.719  715.220   71.858   0.0000   0.0000  715.220   71.858  ?   ?   247.276   12.719 0.000000 12.71909 
1 1 1  -27   -5    7 o  264.310   13.206  819.536   79.765   0.0000   0.0000  819.536   79.765  ?   ?   264.310   13.206 0.000000 13.20616 
1 1 1  -27   -5    8 o   75.015   9.9309   66.419   16.659   57.937   23.603   74.839   23.515   68.760   15.362   78.840   13.496 -10.08019 20.44786 
1 1 1  -27   -5    9 o  187.727   8.4756  408.891   36.381  411.143   51.129  406.582   51.778  187.124   11.982  185.994   12.211 1.130157 17.10788 
1 1 1  -27   -5   10 f   83.782   9.0914   82.467   17.182  115.418   23.546   44.935   25.129   98.916   10.546   60.335   17.283 38.58105 20.24674 
1 1 1  -27   -5   11 o  175.755   8.6375  359.870   34.695  371.053   49.426  349.006   48.714  177.046   12.253  171.585   12.469 5.460510 17.48228 
1 1 1  -27   -5   12 o   72.678   10.518   63.205   17.015   55.096   24.853   70.359   23.343   66.126   16.460   75.663   13.972 -9.537224 21.59065 
1 1 1  -27   -5   13 o  101.665   14.810  127.433   33.502  127.433   33.502   0.0000   0.0000  101.665   14.810  ?   ?  0.000000 14.80954 
1 1 1  -27   -5   14 o   76.912   16.852   76.160   28.890   76.160   28.890   0.0000   0.0000   76.912   16.852  ?   ?  0.000000 16.85222 
1 1 1  -27   -5   15 o   85.023   14.875   91.433   27.937   91.433   27.937   0.0000   0.0000   85.023   14.875  ?   ?  0.000000 14.87465 
1 1 1  -27   -5   16 f   56.817   12.365   40.692   15.647   51.498   23.783   32.444   20.778   62.442   16.405   50.378   16.007 12.06424 22.92064 
1 1 1  -27   -5   17 o  101.981   10.092  126.071   23.285  146.513   36.321  111.808   30.339  106.491   15.318   93.270   14.674 13.22081 21.21243 
1 1 1  -27   -5   18 o   71.040   13.637   65.291   21.402   44.357   28.615   91.872   32.244   56.581   18.844   81.665   17.732 -25.08381 25.87523 
1 1 1  -27   -5   19 o   25.764   11.821  -8.2989   15.863  -4.7339   20.370 -13.7926   25.287   30.694   13.809   31.504   14.621 -0.8100300 20.11136 
1 1 1  -27   -5   20 f   63.206   10.175   50.142   14.243   0.0000   0.0000   50.142   14.243  ?   ?    63.206   10.175 0.000000 10.17550 
1 1 1  -27   -5   21 o   68.329   9.4466   58.123   14.402   0.0000   0.0000   58.123   14.402  ?   ?    68.329   9.4466 0.000000 9.446568 
1 1 1  -27   -5   22 o   46.927   11.521   29.075   12.302   0.0000   0.0000   29.075   12.302  ?   ?    46.927   11.521 0.000000 11.52127 
1 1 1  -27   -5   23 o   94.807   10.500  115.023   22.439   0.0000   0.0000  115.023   22.439  ?   ?    94.807   10.500 0.000000 10.50043 
1 1 1  -27   -5   24 o   63.725   20.030   71.395   32.614   0.0000   0.0000   71.395   32.614  ?   ?    63.725   20.030 0.000000 20.03016 
1 1 1  -27   -5   25 o   50.689   17.422   42.024   24.469   0.0000   0.0000   42.024   24.469  ?   ?    50.689   17.422 0.000000 17.42229 
1 1 1  -27   -4    1 o  108.988   7.6663  137.471   19.032  140.617   26.781  134.262   27.052  109.728   10.786  107.120   11.180 2.607269 15.53490 
1 1 1  -27   -4    2 o  142.802   7.6646  235.589   24.999  264.146   35.699  208.108   35.019  150.760   10.393  133.498   11.557 17.26126 15.54240 
1 1 1  -27   -4    3 o   95.759   7.7452  106.354   16.857  115.045   24.059   97.973   23.627   99.104   10.762   91.204   11.560 7.900192 15.79420 
1 1 1  -27   -4    4 o  236.079   8.6796  644.225   46.894  610.407   66.578  677.520   66.061  228.678   12.751  241.206   11.985 -12.52744 17.49882 
1 1 1  -27   -4    5 o  112.769   12.039  149.496   30.642   0.0000   0.0000  149.496   30.642  ?   ?   112.769   12.039 0.000000 12.03923 
1 1 1  -27   -4    6 o  146.332   11.728  250.629   39.012   0.0000   0.0000  250.629   39.012  ?   ?   146.332   11.728 0.000000 11.72754 
1 1 1  -27   -4    7 o  101.437   12.562  121.866   28.587   0.0000   0.0000  121.866   28.587  ?   ?   101.437   12.562 0.000000 12.56168 
1 1 1  -27   -4    8 o  114.614   11.698  154.694   30.305   0.0000   0.0000  154.694   30.305  ?   ?   114.614   11.698 0.000000 11.69766 
1 1 1  -27   -4    9 o  119.577   8.5713  166.420   23.340  181.303   33.226  151.921   32.793  124.015   11.830  113.130   12.873 10.88525 17.48375 
1 1 1  -27   -4   10 o  175.703   8.4307  358.720   33.859  363.213   47.566  354.106   48.209  175.640   11.883  173.286   12.214 2.354202 17.04088 
1 1 1  -27   -4   11 o   75.012   10.366   66.951   17.350   74.008   25.424   60.800   23.735   77.614   14.830   70.089   15.210 7.525192 21.24280 
1 1 1  -27   -4   12 o   72.777   10.400   63.309   16.859   45.841   24.552   78.891   23.190   60.414   17.010   80.571   12.997 -20.15675 21.40737 
1 1 1  -27   -4   13 o   59.341   11.236   42.943   14.725   44.429   22.907   41.897   19.223   59.231   16.340   57.791   14.528 1.439110 21.86421 
1 1 1  -27   -4   14 o  116.692   13.301  166.313   34.947  166.313   34.947   0.0000   0.0000  116.692   13.301  ?   ?  0.000000 13.30113 
1 1 1  -27   -4   15 o  109.638   13.472  148.407   33.149  148.407   33.149   0.0000   0.0000  109.638   13.472  ?   ?  0.000000 13.47192 
1 1 1  -27   -4   16 o   48.500   16.357   29.205   21.554   29.205   21.554   0.0000   0.0000   48.500   16.357  ?   ?  0.000000 16.35715 
1 1 1  -27   -4   17 o   57.943   12.473   42.632   16.077   15.709   26.025   59.248   20.445   42.678   17.231   68.034   13.585 -25.35597 21.94222 
1 1 1  -27   -4   18 o   49.818   13.794   32.417   16.292   46.869   28.067   25.073   20.008   58.054   18.622   44.934   15.737 13.12036 24.38077 
1 1 1  -27   -4   19 f   20.238   10.149 -53.8301   20.344 -53.8301   20.344   0.0000   0.0000   20.238   10.149  ?   ?  0.000000 10.14902 
1 1 1  -27   -4   20 o   21.802   9.3513   0.4317   8.3695  -4.9094   22.073   1.3286   9.0449   31.622   14.287   23.145   9.8176 8.476692 17.33524 
1 1 1  -27   -4   21 o   57.705   10.538   42.384   13.426   0.0000   0.0000   42.384   13.426  ?   ?    57.705   10.538 0.000000 10.53779 
1 1 1  -27   -4   22 o  133.759   8.3198  217.596   25.385   0.0000   0.0000  217.596   25.385  ?   ?   133.759   8.3198 0.000000 8.319787 
1 1 1  -27   -4   23 o   63.316   9.7002   50.902   13.632   0.0000   0.0000   50.902   13.632  ?   ?    63.316   9.7002 0.000000 9.700216 
1 1 1  -27   -4   24 o   48.001   17.031   35.516   23.490   0.0000   0.0000   35.516   23.490  ?   ?    48.001   17.031 0.000000 17.03087 
1 1 1  -27   -4   25 o   51.094   17.213   41.792   23.869   0.0000   0.0000   41.792   23.869  ?   ?    51.094   17.213 0.000000 17.21320 
1 1 1  -27   -3    1 o  108.055   7.5568  135.090   18.601  131.271   26.643  138.721   25.981  105.927   11.138  109.036   10.525 -3.109802 15.32421 
1 1 1  -27   -3    2 o  197.983   8.1578  452.562   36.946  440.473   52.375  464.537   52.125  194.547   11.799  199.902   11.422 -5.355087 16.42188 
1 1 1  -27   -3    3 o  214.760   8.4161  532.758   41.354  473.819   58.469  591.758   58.499  201.500   12.723  225.663   11.344 -24.16382 17.04576 
1 1 1  -27   -3    4 o  178.086   8.1111  366.475   33.027  330.236   46.586  403.093   46.829  168.170   12.166  186.172   11.022 -18.00183 16.41642 
1 1 1  -27   -3    5 o  149.291   11.202  260.039   38.057   0.0000   0.0000  260.039   38.057  ?   ?   149.291   11.202 0.000000 11.20165 
1 1 1  -27   -3    6 o  124.652   11.541  182.113   32.606   0.0000   0.0000  182.113   32.606  ?   ?   124.652   11.541 0.000000 11.54140 
1 1 1  -27   -3    7 o  150.416   11.803  265.085   40.374   0.0000   0.0000  265.085   40.374  ?   ?   150.416   11.803 0.000000 11.80325 
1 1 1  -27   -3    8 o  165.458   11.945  320.944   45.001   0.0000   0.0000  320.944   45.001  ?   ?   165.458   11.945 0.000000 11.94461 
1 1 1  -27   -3    9 o  265.927   9.3714  821.631   57.041  820.051   80.826  823.199   80.511  263.826   13.408  264.376   13.327 -0.5498962 18.90454 
1 1 1  -27   -3   10 o  101.939   8.9189  121.512   20.633  138.481   29.407  105.058   28.957  108.035   12.080   93.364   13.957 14.67094 18.45880 
1 1 1  -27   -3   11 o   37.968   12.141   16.692   11.938   7.1300   15.805   29.393   18.215   33.704   13.490   49.312   14.877 -15.60810 20.08248 
1 1 1  -27   -3   12 o  120.413   8.9745  170.026   24.595  186.713   36.139  155.628   33.569  124.810   12.812  113.723   13.116 11.08727 18.33557 
1 1 1  -27   -3   13 o   55.986   12.129   38.634   15.116   65.770   22.118   14.856   20.705   72.928   13.734   40.812   15.704 32.11581 20.86198 
1 1 1  -27   -3   14 o  175.019   8.8220  360.285   35.282  348.161   50.609  371.749   49.212  169.455   13.130  175.714   12.295 -6.258194 17.98791 
1 1 1  -27   -3   15 o   70.625   16.019   64.418   25.337   64.418   25.337   0.0000   0.0000   70.625   16.019  ?   ?  0.000000 16.01924 
1 1 1  -27   -3   16 o   33.566   14.104   4.4132   18.381   4.4132   18.381   0.0000   0.0000   33.566   14.104  ?   ?  0.000000 14.10352 
1 1 1  -27   -3   17 o   54.025   12.462   37.116   15.120   48.970   22.502   27.358   20.416   60.755   15.954   46.844   15.919 13.91092 22.53778 
1 1 1  -27   -3   18 o   38.053   15.849   9.2777   22.906   9.2777   22.906   0.0000   0.0000   38.053   15.849  ?   ?  0.000000 15.84894 
1 1 1  -27   -3   19 o   54.638   13.025   39.033   16.083   27.844   25.816   46.130   20.561   47.287   17.686   58.387   15.211 -11.10024 23.32758 
1 1 1  -27   -3   20 f   42.756   17.407   18.392   26.816   0.0000   0.0000   18.392   26.816  ?   ?    42.756   17.407 0.000000 17.40717 
1 1 1  -27   -3   21 f  122.165   8.3371  180.575   23.209   0.0000   0.0000  180.575   23.209  ?   ?   122.165   8.3371 0.000000 8.337097 
1 1 1  -27   -3   22 o   18.947   8.6644  -4.6388   8.4274   0.0000   0.0000  -4.6388   8.4274  ?   ?    18.947   8.6644 0.000000 8.664377 
1 1 1  -27   -3   23 o   15.206   7.2937  -9.5834   7.3259   0.0000   0.0000  -9.5834   7.3259  ?   ?    15.206   7.2937 0.000000 7.293680 
1 1 1  -27   -3   24 o   70.055   9.2940   62.039   14.558   0.0000   0.0000   62.039   14.558  ?   ?    70.055   9.2940 0.000000 9.293964 
1 1 1  -27   -3   25 o   84.908   16.900  109.208   31.739   0.0000   0.0000  109.208   31.739  ?   ?    84.908   16.900 0.000000 16.90027 
1 1 1  -27   -2    1 o  124.016   7.6391  177.761   21.613  184.077   30.549  171.432   30.581  125.718   10.702  121.211   11.129 4.506813 15.43982 
1 1 1  -27   -2    2 o  182.004   8.0726  382.478   33.598  337.886   47.332  427.765   47.700  170.224   12.210  191.945   10.885 -21.72020 16.35762 
1 1 1  -27   -2    3 o  136.356   7.8106  214.929   24.313  192.870   34.172  237.544   34.599  128.441   11.735  142.878   10.640 -14.43758 15.84034 
1 1 1  -27   -2    4 o  232.846   8.6708  626.574   46.203  565.640   65.421  687.208   65.260  220.075   13.026  243.052   11.747 -22.97719 17.54035 
1 1 1  -27   -2    5 o   45.554   10.907   25.017   11.239   31.741   16.713   19.465   15.186   51.286   13.880   41.687   13.722 9.599293 19.51750 
1 1 1  -27   -2    6 o  123.671   11.576  179.277   32.439   0.0000   0.0000  179.277   32.439  ?   ?   123.671   11.576 0.000000 11.57644 
1 1 1  -27   -2    7 o  142.534   11.547  237.892   37.406   0.0000   0.0000  237.892   37.406  ?   ?   142.534   11.547 0.000000 11.54660 
1 1 1  -27   -2    8 o   60.705   14.247   44.974   19.484   0.0000   0.0000   44.974   19.484  ?   ?    60.705   14.247 0.000000 14.24725 
1 1 1  -27   -2    9 o  109.609   12.130  142.172   29.971   0.0000   0.0000  142.172   29.971  ?   ?   109.609   12.130 0.000000 12.13036 
1 1 1  -27   -2   10 f  265.535   9.4108  820.685   57.196  854.346   81.191  787.522   80.586  268.966   13.208  257.935   13.678 11.03183 19.01387 
1 1 1  -27   -2   11 o  240.804   9.1701  676.082   50.529  672.286   71.710  679.826   71.211  237.990   13.195  239.431   13.023 -1.440674 18.53944 
1 1 1  -27   -2   12 o  220.403   8.9458  567.562   45.106  572.026   63.726  563.079   63.853  219.158   12.739  217.346   12.873 1.811768 18.11072 
1 1 1  -27   -2   13 o  134.137   8.5377  210.992   26.117  196.282   37.894  224.303   36.046  127.400   13.164  137.052   11.581 -9.651421 17.53338 
1 1 1  -27   -2   14 o  102.326   9.3521  124.129   21.696  145.757   32.204  106.154   29.358  109.302   13.114   92.537   14.300 16.76506 19.40258 
1 1 1  -27   -2   15 o  146.847   12.966  263.457   43.200  263.457   43.200   0.0000   0.0000  146.847   12.966  ?   ?  0.000000 12.96585 
1 1 1  -27   -2   16 o   85.173   15.060   92.719   28.329   92.719   28.329   0.0000   0.0000   85.173   15.060  ?   ?  0.000000 15.05951 
1 1 1  -27   -2   17 o  100.979   14.022  129.100   31.584  129.100   31.584   0.0000   0.0000  100.979   14.022  ?   ?  0.000000 14.02177 
1 1 1  -27   -2   18 o   65.190   12.087   53.774   17.399   68.528   27.477   43.899   22.479   70.824   17.116   56.999   16.353 13.82483 23.67179 
1 1 1  -27   -2   19 f   61.266   15.582   50.995   21.932   0.0000   0.0000   50.995   21.932  ?   ?    61.266   15.582 0.000000 15.58177 
1 1 1  -27   -2   20 o   47.210   15.064   29.893   18.386   4.9520   24.980   59.377   27.160   36.844   15.981   64.179   17.826 -27.33514 23.94031 
1 1 1  -27   -2   21 o   16.103   7.7525 -11.8742   8.4529   59.800   22.119 -24.1317   9.1472   66.120   14.945   13.822   6.9129 52.29837 16.46660 
1 1 1  -27   -2   22 o   31.874   10.925   12.210   9.6207   0.0000   0.0000   12.210   9.6207  ?   ?    31.874   10.925 0.000000 10.92547 
1 1 1  -27   -2   23 o  106.162   8.1292  137.678   19.634   0.0000   0.0000  137.678   19.634  ?   ?   106.162   8.1292 0.000000 8.129241 
1 1 1  -27   -2   24 o   60.228   9.6056   46.224   12.817   0.0000   0.0000   46.224   12.817  ?   ?    60.228   9.6056 0.000000 9.605598 
1 1 1  -27   -2   25 o   32.910   10.929   13.810   9.6265   0.0000   0.0000   13.810   9.6265  ?   ?    32.910   10.929 0.000000 10.92880 
1 1 1  -27   -1    1 f  269.915   9.0548  841.334   55.948  805.052   79.541  876.863   78.712  262.909   13.240  274.634   12.535 -11.72491 18.23263 
1 1 1  -27   -1    2 o  153.783   7.7873  273.096   27.364  260.830   38.813  285.217   38.585  149.641   11.400  156.639   10.812 -6.998154 15.71155 
1 1 1  -27   -1    3 o  350.851   10.421  1425.19   83.721  1308.00  118.677  1541.28  118.123  334.061   15.539  363.332   14.209 -29.27020 21.05646 
1 1 1  -27   -1    4 o  106.667   8.5261  132.095   20.675  163.462   30.346  104.921   28.245  118.209   11.337   93.995   13.495 24.21432 17.62492 
1 1 1  -27   -1    5 o  323.714   10.004  1213.95   74.148  1277.31  105.762  1152.71  103.982  330.408   13.995  313.614   14.502 16.79419 20.15368 
1 1 1  -27   -1    6 o  178.779   11.634  373.093   47.424   0.0000   0.0000  373.093   47.424  ?   ?   178.779   11.634 0.000000 11.63449 
1 1 1  -27   -1    7 o  153.630   11.528  276.062   40.305   0.0000   0.0000  276.062   40.305  ?   ?   153.630   11.528 0.000000 11.52812 
1 1 1  -27   -1    8 o   58.508   14.234   41.786   18.907   0.0000   0.0000   41.786   18.907  ?   ?    58.508   14.234 0.000000 14.23433 
1 1 1  -27   -1    9 o  293.038   13.839  1013.11   92.706   0.0000   0.0000  1013.11   92.706  ?   ?   293.038   13.839 0.000000 13.83927 
1 1 1  -27   -1   10 o  233.913   8.9984  636.317   48.162  648.974   68.770  624.133   67.472  234.499   12.842  229.951   12.851 4.548798 18.16706 
1 1 1  -27   -1   11 o  134.875   8.4255  212.120   25.921  223.450   37.354  201.598   35.999  137.276   11.990  130.266   12.197 7.009979 17.10328 
1 1 1  -27   -1   12 o   53.424   11.460   34.889   13.614   65.595   19.417   5.1974   19.094   73.635   11.909   35.097   14.531 38.53799 18.78775 
1 1 1  -27   -1   13 o  112.538   8.8752  149.052   22.712  148.847   32.976  149.236   31.326  110.733   13.253  111.214   12.503 -0.4809189 18.22037 
1 1 1  -27   -1   14 o  217.516   9.1144  556.921   45.348  577.920   64.724  536.674   63.555  218.688   12.969  210.490   13.238 8.198624 18.53192 
1 1 1  -27   -1   15 o   31.264   12.313   7.4820   12.965   29.272   21.121  -5.6922   16.423   48.819   16.187   27.814   12.466 21.00462 20.43095 
1 1 1  -27   -1   16 o  100.378   14.064  126.450   31.477  126.450   31.477   0.0000   0.0000  100.378   14.064  ?   ?  0.000000 14.06444 
1 1 1  -27   -1   17 o   96.411   15.099  119.495   32.278  119.495   32.278   0.0000   0.0000   96.411   15.099  ?   ?  0.000000 15.09946 
1 1 1  -27   -1   18 o   52.603   17.341   36.912   24.250   36.912   24.250   0.0000   0.0000   52.603   17.341  ?   ?  0.000000 17.34096 
1 1 1  -27   -1   19 o   49.240   15.539   32.338   19.609   0.0000   0.0000   32.338   19.609  ?   ?    49.240   15.539 0.000000 15.53886 
1 1 1  -27   -1   20 o  120.096   9.6817  176.419   26.429  201.904   39.314  155.406   35.700  124.430   14.027  108.377   14.752 16.05320 20.35591 
1 1 1  -27   -1   21 o   38.921   14.184   18.139   16.419   37.786   24.338   1.7279   22.243   51.778   17.381   33.975   14.901 17.80345 22.89398 
1 1 1  -27   -1   22 o   97.551   8.4917  116.031   18.801   0.0000   0.0000  116.031   18.801  ?   ?    97.551   8.4917 0.000000 8.491732 
1 1 1  -27   -1   23 o   87.273   8.4904   93.664   16.772   0.0000   0.0000   93.664   16.772  ?   ?    87.273   8.4904 0.000000 8.490402 
1 1 1  -27   -1   24 o   58.832   9.8565   44.231   12.824   0.0000   0.0000   44.231   12.824  ?   ?    58.832   9.8565 0.000000 9.856508 
1 1 1  -27    0    1 o   79.472   8.4182   73.589   15.104   73.707   20.411   73.445   22.455   78.964   11.623   78.555   12.918 0.4089050 17.37692 
1 1 1  -27    0    2 o  298.282   9.5503  1028.31   65.220  924.056   92.427  1131.70   92.045  281.259   14.383  311.886   12.902 -30.62729 19.32120 
1 1 1  -27    0    3 f  120.869   8.2784  169.200   22.800  186.645   33.011  153.286   31.528  126.394   11.519  114.297   12.222 12.09690 16.79501 
1 1 1  -27    0    4 o  106.318   8.5145  131.226   20.579  143.036   30.022  120.760   28.263  110.359   12.063  101.213   12.443 9.145851 17.33042 
1 1 1  -27    0    5 o   84.029   9.2433   82.562   17.512   89.142   25.795   76.936   23.850   86.463   13.451   80.197   13.448 6.266228 19.02076 
1 1 1  -27    0    6 o  208.575   8.5137  503.259   40.622  495.678   57.711  510.704   57.189  205.980   12.278  209.184   11.976 -3.203903 17.15105 
1 1 1  -27    0    7 o   67.751   12.426   55.126   18.588   0.0000   0.0000   55.126   18.588  ?   ?    67.751   12.426 0.000000 12.42586 
1 1 1  -27    0    8 o  175.798   11.741  361.954   47.045   0.0000   0.0000  361.954   47.045  ?   ?   175.798   11.741 0.000000 11.74074 
1 1 1  -27    0    9 o  101.143   11.963  121.209   27.202   0.0000   0.0000  121.209   27.202  ?   ?   101.143   11.963 0.000000 11.96301 
1 1 1  -27    0   10 o  161.951   11.802  309.086   43.517   0.0000   0.0000  309.086   43.517  ?   ?   161.951   11.802 0.000000 11.80216 
1 1 1  -27    0   11 o  117.635   8.4765  161.626   22.705  159.055   32.939  163.954   31.342  115.388   12.660  117.477   11.797 -2.089256 17.30459 
1 1 1  -27    0   12 o  169.635   8.5010  336.122   32.953  311.237   47.086  360.012   46.135  161.296   12.840  174.185   11.620 -12.88893 17.31733 
1 1 1  -27    0   13 o  103.962   8.6703  127.190   20.476  117.778   29.465  135.980   28.475   98.255   13.433  106.347   11.883 -8.092186 17.93407 
1 1 1  -27    0   14 o   47.851   11.788   28.401   12.844   7.8321   19.907   43.070   16.812   36.595   14.961   58.793   12.835 -22.19794 19.71165 
1 1 1  -27    0   15 o   26.887   11.292   2.0157   11.773   33.098   20.147 -14.1017   14.508   51.169   15.689   22.970   10.795 28.19837 19.04364 
1 1 1  -27    0   16 o   44.581   12.479   24.949   13.254 -21.9758   20.068   61.257   17.652   26.054   12.378   70.577   11.291 -44.52290 16.75430 
1 1 1  -27    0   17 o   49.272   17.121   30.404   23.655   30.404   23.655   0.0000   0.0000   49.272   17.121  ?   ?  0.000000 17.12088 
1 1 1  -27    0   19 f  101.351   10.161  125.896   23.289  133.441   36.451  120.692   30.275   99.421   16.576   96.458   14.108 2.963028 21.76755 
1 1 1  -27    0   20 o  173.662   9.6255  367.157   38.170  435.382   56.217  308.804   51.991  184.232   13.403  153.008   15.016 31.22392 20.12693 
1 1 1  -27    0   21 o   69.269   18.060   69.779   28.968   0.0000   0.0000   69.779   28.968  ?   ?    69.269   18.060 0.000000 18.05951 
1 1 1  -27    0   22 o   76.378   7.8308   70.747   13.517   71.651   29.880   70.515   15.157   68.823   18.530   75.657   8.9097 -6.833603 20.56042 
1 1 1  -27    0   23 o   39.989   11.705   21.149   11.412   0.0000   0.0000   21.149   11.412  ?   ?    39.989   11.705 0.000000 11.70456 
1 1 1  -27    0   24 o   14.183   6.7783  -7.8066   6.2041   0.0000   0.0000  -7.8066   6.2041  ?   ?    14.183   6.7783 0.000000 6.778283 
1 1 1  -27    1    1 o   89.477   7.7552   92.870   15.751  109.023   22.632   77.698   21.934   96.589   10.384   81.006   12.189 15.58319 16.01241 
1 1 1  -27    1    2 o  151.857   11.590  268.640   40.042  268.640   40.042   0.0000   0.0000  151.857   11.590  ?   ?  0.000000 11.58983 
1 1 1  -27    1    3 f   65.883   10.122   51.315   14.799   50.404   21.265   52.170   20.608   64.479   14.712   65.700   14.105 -1.220352 20.38110 
1 1 1  -27    1    4 o  114.502   8.3408  152.008   21.744  151.312   31.559  152.637   30.001  113.480   12.329  114.134   11.628 -0.6540298 16.94784 
1 1 1  -27    1    5 o  306.695   9.8210  1089.40   68.960  1111.60   98.618  1068.17   96.468  308.179   13.995  302.100   13.967 6.079254 19.77259 
1 1 1  -27    1    6 o   43.440   12.496   22.486   13.110   1.1659   19.829   39.043   17.475   34.313   14.545   56.708   13.615 -22.39430 19.92266 
1 1 1  -27    1    7 o  138.859   11.643  225.906   36.723   0.0000   0.0000  225.906   36.723  ?   ?   138.859   11.643 0.000000 11.64332 
1 1 1  -27    1    8 o   43.771   14.752   21.277   17.531   0.0000   0.0000   21.277   17.531  ?   ?    43.771   14.752 0.000000 14.75177 
1 1 1  -27    1    9 o  113.662   11.815  152.622   30.338   0.0000   0.0000  152.622   30.338  ?   ?   113.662   11.815 0.000000 11.81546 
1 1 1  -27    1   10 o  179.470   11.934  379.688   48.820   0.0000   0.0000  379.688   48.820  ?   ?   179.470   11.934 0.000000 11.93383 
1 1 1  -27    1   11 o  137.954   8.5125  222.105   26.790  231.249   39.421  214.258   36.519  139.383   12.469  134.317   11.986 5.065948 17.29524 
1 1 1  -27    1   12 o   54.123   11.812   35.935   14.243   49.823   22.175   26.182   18.583   62.986   15.471   46.912   15.162 16.07353 21.66189 
1 1 1  -27    1   13 f   60.860   9.9694   44.626   13.428   34.026   18.996   55.213   18.984   52.215   15.048   66.938   12.839 -14.72327 19.78094 
1 1 1  -27    1   14 o  104.230   8.8092  128.378   20.852  123.677   30.788  132.363   28.342  100.187   13.769  104.522   12.048 -4.335464 18.29630 
1 1 1  -27    1   15 o  115.944   13.756  166.255   35.852  166.255   35.852   0.0000   0.0000  115.944   13.756  ?   ?  0.000000 13.75615 
1 1 1  -27    1   16 o  121.013   8.8488  173.975   24.378  157.929   35.838  187.794   33.259  112.209   14.253  124.079   11.836 -11.87056 18.52676 
1 1 1  -27    1   20 o   42.060   16.609   18.584   23.648   18.584   23.648   0.0000   0.0000   42.060   16.609  ?   ?  0.000000 16.60908 
1 1 1  -27    1   21 o  140.504   9.8964  242.559   31.672  228.248   46.636  254.810   43.149  129.572   16.043  139.967   13.620 -10.39400 21.04444 
1 1 1  -27    1   22 o   45.722   14.605   28.541   17.278   28.850   27.359   28.336   22.283   46.698   18.030   45.763   16.546 0.9349480 24.47104 
1 1 1  -27    1   23 o   62.525   9.4954   49.132   13.183   0.0000   0.0000   49.132   13.183  ?   ?    62.525   9.4954 0.000000 9.495431 
1 1 1  -27    1   24 o   15.864   7.4909  -7.3018   7.1374   0.0000   0.0000  -7.3018   7.1374  ?   ?    15.864   7.4909 0.000000 7.490860 
1 1 1  -27    2    1 o  227.323   12.195  600.645   63.319  600.645   63.319   0.0000   0.0000  227.323   12.195  ?   ?  0.000000 12.19507 
1 1 1  -27    2    2 o   65.421   9.6089   50.447   13.982   55.629   20.895   46.246   18.815   67.951   13.883   61.885   13.631 6.065372 19.45608 
1 1 1  -27    2    3 o  224.947   8.5661  584.438   44.093  627.525   63.383  544.032   61.379  232.286   11.943  216.104   12.442 16.18233 17.24647 
1 1 1  -27    2    4 o   30.290   13.086  -1.6838   16.617  -1.6838   16.617   0.0000   0.0000   30.290   13.086  ?   ?  0.000000 13.08578 
1 1 1  -27    2    5 o  209.617   8.5699  508.094   41.094  588.470   59.010  432.406   57.263  224.851   11.486  192.202   13.074 32.64948 17.40278 
1 1 1  -27    2    6 o  220.763   8.7120  563.911   44.004  570.268   63.065  557.880   61.429  220.918   12.504  218.562   12.310 2.356125 17.54642 
1 1 1  -27    2    7 o   98.056   12.334  113.835   27.114   0.0000   0.0000  113.835   27.114  ?   ?    98.056   12.334 0.000000 12.33439 
1 1 1  -27    2    8 o  133.118   11.698  208.273   35.337   0.0000   0.0000  208.273   35.337  ?   ?   133.118   11.698 0.000000 11.69840 
1 1 1  -27    2    9 o  179.870   11.937  380.393   48.942   0.0000   0.0000  380.393   48.942  ?   ?   179.870   11.937 0.000000 11.93667 
1 1 1  -27    2   10 o  118.499   11.950  166.542   32.020   0.0000   0.0000  166.542   32.020  ?   ?   118.499   11.950 0.000000 11.95008 
1 1 1  -27    2   11 o   39.288   14.800   14.240   18.148   0.0000   0.0000   14.240   18.148  ?   ?    39.288   14.800 0.000000 14.80019 
1 1 1  -27    2   12 o   97.516   8.7889  111.871   19.437  135.364   28.319   90.944   26.727  106.311   11.819   86.107   14.022 20.20326 18.33847 
1 1 1  -27    2   13 o   42.020   11.857   21.620   11.916   42.526   18.184   5.8864   15.776   58.299   13.818   32.732   13.342 25.56739 19.20814 
1 1 1  -27    2   14 o   73.137   14.172   67.040   22.903   67.040   22.903   0.0000   0.0000   73.137   14.172  ?   ?  0.000000 14.17187 
1 1 1  -27    2   15 o  162.587   8.8027  312.288   32.687  365.836   48.110  266.372   44.549  173.728   12.157  147.309   13.336 26.41856 18.04550 
1 1 1  -27    2   16 o  149.062   12.303  271.848   41.667   0.0000   0.0000  271.848   41.667  ?   ?   149.062   12.303 0.000000 12.30298 
1 1 1  -27    2   17 o  153.592   8.8872  281.173   31.158  295.491   45.590  268.623   42.682  154.164   13.022  147.162   12.778 7.002670 18.24415 
1 1 1  -27    2   18 f   15.939   8.0373 -42.4314   13.715 -42.4314   13.715   0.0000   0.0000   15.939   8.0373  ?   ?  0.000000 8.037259 
1 1 1  -27    2   19 o   75.710   17.075   78.893   28.926   78.893   28.926   0.0000   0.0000   75.710   17.075  ?   ?  0.000000 17.07463 
1 1 1  -27    2   20 o   85.831   18.304  104.098   34.915  104.098   34.915   0.0000   0.0000   85.831   18.304  ?   ?  0.000000 18.30377 
1 1 1  -27    2   22 o   59.465   13.856   48.066   18.537   8.1755   29.386   74.431   23.890   39.403   17.208   73.800   14.638 -34.39682 22.59173 
1 1 1  -27    2   23 o   40.400   10.900   21.304   10.326   0.0000   0.0000   21.304   10.326  ?   ?    40.400   10.900 0.000000 10.90015 
1 1 1  -27    3    1 f  297.140   9.5337  1020.04   64.858  1034.47   92.569  1006.12   90.898  298.038   13.584  293.938   13.526 4.100189 19.16993 
1 1 1  -27    3    2 o   18.023   8.4040  -8.0638   8.5096   4.9443   13.688 -16.2577   10.864   30.962   12.498   18.328   8.8145 12.63451 15.29374 
1 1 1  -27    3    3 o   99.164   12.254  115.827   27.265  115.827   27.265   0.0000   0.0000   99.164   12.254  ?   ?  0.000000 12.25384 
1 1 1  -27    3    4 o  197.637   8.3433  451.394   37.716  499.633   54.173  406.017   52.542  207.221   11.448  186.500   12.359 20.72084 16.84669 
1 1 1  -27    3    5 o  118.224   8.2084  162.023   22.108  161.685   32.759  162.306   29.960  117.271   12.372  117.755   11.234 -0.4839783 16.71127 
1 1 1  -27    3    6 o  172.278   8.2883  343.473   32.638  406.594   47.408  286.601   45.000  186.790   11.122  156.303   12.667 30.48727 16.85662 
1 1 1  -27    3    7 o  237.034   8.9495  651.151   48.543  702.039   69.599  602.945   67.740  244.902   12.438  226.658   13.093 18.24393 18.05849 
1 1 1  -27    3    8 f   94.344   12.595  105.938   26.561   0.0000   0.0000  105.938   26.561  ?   ?    94.344   12.595 0.000000 12.59526 
1 1 1  -27    3    9 o   28.159   12.161  -1.1821   14.343   0.0000   0.0000  -1.1821   14.343  ?   ?    28.159   12.161 0.000000 12.16145 
1 1 1  -27    3   10 o  198.538   12.226  465.837   55.375   0.0000   0.0000  465.837   55.375  ?   ?   198.538   12.226 0.000000 12.22587 
1 1 1  -27    3   12 o   70.294   10.293   59.234   16.096   63.544   24.325   55.877   21.468   71.202   15.355   66.972   14.410 4.230362 21.05750 
1 1 1  -27    3   13 f   22.537   10.641 -15.4207   14.394 -15.4207   14.394   0.0000   0.0000   22.537   10.641  ?   ?  0.000000 10.64079 
1 1 1  -27    3   14 o   57.916   10.796   41.035   13.807   38.360   19.739   43.598   19.319   54.928   15.174   58.630   14.464 -3.701805 20.96333 
1 1 1  -27    3   15 o  125.383   12.486  191.947   35.413   0.0000   0.0000  191.947   35.413  ?   ?   125.383   12.486 0.000000 12.48614 
1 1 1  -27    3   16 o  111.580   9.0672  148.444   22.993  187.719   34.828  118.099   30.614  123.538   12.468   96.752   14.227 26.78635 18.91717 
1 1 1  -27    3   17 o   90.965   9.6425   99.930   19.802  125.400   30.897   82.175   25.796   99.467   13.931   79.829   14.635 19.63779 20.20590 
1 1 1  -27    3   18 f   64.852   11.819   53.004   16.924   60.949   24.232   45.438   23.648   67.422   15.932   57.820   16.828 9.601963 23.17360 
1 1 1  -27    3   19 o   21.428   10.440 -26.8767   16.547 -26.8767   16.547   0.0000   0.0000   21.428   10.440  ?   ?  0.000000 10.44001 
1 1 1  -27    3   20 o   30.737   14.084  -9.4906   22.417  -9.4906   22.417   0.0000   0.0000   30.737   14.084  ?   ?  0.000000 14.08430 
1 1 1  -27    3   21 o   21.648   10.134 -10.4186   12.574 -49.7312   25.278   2.5081   14.495   24.393   12.081   28.879   12.345 -4.486179 17.27292 
1 1 1  -27    3   22 o   32.397   13.377   7.5775   16.121 -10.0865   24.627   20.823   21.326   31.523   14.559   41.587   15.954 -10.06396 21.59874 
1 1 1  -27    3   23 f   29.918   12.688   4.2212   15.104 -10.4568   28.625   9.8845   17.781   33.645   15.594   34.396   14.109 -0.7505951 21.02977 
1 1 1  -27    4    1 o  330.366   10.071  1261.92   76.186  1275.40  108.418  1248.77  107.081  330.669   14.336  327.204   14.310 3.465179 20.25623 
1 1 1  -27    4    2 o  204.249   12.097  485.521   56.389  485.521   56.389   0.0000   0.0000  204.249   12.097  ?   ?  0.000000 12.09720 
1 1 1  -27    4    3 o   59.850   10.312   42.587   13.638   42.152   21.711   42.870   17.528   58.979   15.758   59.570   13.184 -0.5908852 20.54603 
1 1 1  -27    4    4 o   46.692   11.134   26.280   11.750   27.915   17.945   25.053   15.546   48.686   14.782   46.039   13.710 2.647141 20.16144 
1 1 1  -27    4    5 o  197.050   8.4077  448.992   37.892  457.714   54.431  440.791   52.783  198.054   12.045  194.386   11.902 3.668015 16.93354 
1 1 1  -27    4    6 o  151.596   8.2220  266.172   28.466  288.534   41.691  246.642   38.962  157.053   11.663  145.101   11.815 11.95224 16.60202 
1 1 1  -27    4    7 o   99.172   8.5448  114.577   19.237  108.079   28.887  119.756   25.787   95.109   13.639  100.800   11.357 -5.690804 17.74784 
1 1 1  -27    4    8 o   76.407   12.479   70.050   21.105   0.0000   0.0000   70.050   21.105  ?   ?    76.407   12.479 0.000000 12.47937 
1 1 1  -27    4    9 o  211.929   12.290  529.341   59.452   0.0000   0.0000  529.341   59.452  ?   ?   211.929   12.290 0.000000 12.28981 
1 1 1  -27    4   10 o   99.535   12.427  118.581   27.740   0.0000   0.0000  118.581   27.740  ?   ?    99.535   12.427 0.000000 12.42742 
1 1 1  -27    4   11 o   53.013   14.722   34.824   18.528   0.0000   0.0000   34.824   18.528  ?   ?    53.013   14.722 0.000000 14.72243 
1 1 1  -27    4   12 o  141.552   12.453  240.344   39.998  240.344   39.998   0.0000   0.0000  141.552   12.453  ?   ?  0.000000 12.45269 
1 1 1  -27    4   13 o   99.606   8.9503  117.240   20.220  127.029   29.889  108.979   27.456  102.058   13.075   94.447   13.027 7.611176 18.45715 
1 1 1  -27    4   14 o   42.138   14.250   20.766   16.358   0.0000   0.0000   20.766   16.358  ?   ?    42.138   14.250 0.000000 14.24964 
1 1 1  -27    4   15 o   42.505   11.732   22.461   11.805   3.7680   17.157   39.265   16.268   32.457   13.631   55.793   12.966 -23.33631 18.81321 
1 1 1  -27    4   16 o   39.399   12.595   18.881   12.848   40.404   20.835   5.6724   16.321   55.617   15.673   32.601   13.460 23.01622 20.65967 
1 1 1  -27    4   17 f   36.381   12.656   15.237   12.929   28.177   20.418   6.5751   16.705   47.278   15.920   33.177   13.649 14.10076 20.97057 
1 1 1  -27    4   18 o   32.625   14.258   0.0002   20.203   0.0002   20.203   0.0000   0.0000   32.625   14.258  ?   ?  0.000000 14.25763 
1 1 1  -27    4   19 o   42.047   16.312   18.698   22.473   18.698   22.473   0.0000   0.0000   42.047   16.312  ?   ?  0.000000 16.31160 
1 1 1  -27    4   20 o   26.803   12.611 -16.5868   19.906 -16.5868   19.906   0.0000   0.0000   26.803   12.611  ?   ?  0.000000 12.61145 
1 1 1  -27    4   21 o   63.063   20.081   61.067   32.686   61.067   32.686   0.0000   0.0000   63.063   20.081  ?   ?  0.000000 20.08148 
1 1 1  -27    4   22 o   18.536   8.9544 -16.3645   11.512 -52.8089   25.322  -6.8700   12.924   23.871   11.868   23.221   10.660 0.6500397 15.95297 
1 1 1  -27    4   23 o   63.528   14.569   55.538   20.764   37.409   33.673   66.662   26.376   51.119   19.929   67.760   17.008 -16.64093 26.19980 
1 1 1  -27    5    1 o  206.649   8.3656  492.957   39.549  522.098   56.813  465.559   55.088  211.967   11.738  200.046   12.068 11.92136 16.83500 
1 1 1  -27    5    2 o   12.410   6.2033 -20.0634   7.3197   8.8972   12.169 -36.4814   9.1625   32.228   12.124   0.0000   0.0000 32.22833 12.12403 
1 1 1  -27    5    3 o  121.331   8.0477  170.444   22.258  182.987   32.374  159.200   30.651  125.126   11.412  116.596   11.622 8.529221 16.28797 
1 1 1  -27    5    4 f  160.787   8.2199  298.975   30.198  337.420   44.056  264.906   41.473  170.178   11.358  150.519   12.122 19.65912 16.61126 
1 1 1  -27    5    5 o  176.418   8.2319  360.033   33.200  394.738   47.774  327.617   46.172  183.995   11.382  167.365   12.116 16.63014 16.62377 
1 1 1  -27    5    6 o  206.521   8.5777  493.885   40.522  554.915   58.465  437.463   56.214  217.986   11.743  193.139   12.768 24.84615 17.34694 
1 1 1  -27    5    7 o  299.267   9.7921  1040.57   67.088  1097.44   95.952  986.190   93.838  305.370   13.742  289.193   14.198 16.17636 19.75887 
1 1 1  -27    5    8 o  102.006   11.627  123.170   26.704   0.0000   0.0000  123.170   26.704  ?   ?   102.006   11.627 0.000000 11.62676 
1 1 1  -27    5   10 o  115.828   11.566  159.403   30.301   0.0000   0.0000  159.403   30.301  ?   ?   115.828   11.566 0.000000 11.56599 
1 1 1  -27    5   12 o   44.820   13.820   24.348   15.606   0.0000   0.0000   24.348   15.606  ?   ?    44.820   13.820 0.000000 13.81976 
1 1 1  -27    5   13 o   87.962   9.0454   91.739   17.980  103.464   26.242   81.363   24.685   92.039   12.782   81.039   13.781 11.00027 18.79559 
1 1 1  -27    5   14 o  109.013   8.8973  140.694   22.042  156.113   32.673  127.816   29.860  113.006   12.840  102.023   13.067 10.98245 18.31914 
1 1 1  -27    5   15 o  117.501   8.7233  163.672   23.330  128.844   33.606  196.073   32.414  100.975   14.970  127.337   11.218 -26.36227 18.70744 
1 1 1  -27    5   16 o   61.026   11.277   46.226   15.196   30.698   23.912   56.745   19.681   49.680   17.216   66.886   13.303 -17.20613 21.75740 
1 1 1  -27    5   17 o   65.734   10.777   53.412   15.677   50.303   22.867   56.169   21.535   61.404   16.064   65.600   14.687 -4.196281 21.76549 
1 1 1  -27    5   18 o   66.308   11.424   55.031   16.739   48.704   26.288   59.346   21.709   59.451   17.858   67.330   14.494 -7.879181 22.99935 
1 1 1  -27    5   19 o   74.007   11.133   68.291   18.303   77.134   29.483   62.746   23.347   74.661   17.528   68.591   15.243 6.070503 23.22893 
1 1 1  -27    5   20 o   23.527   11.390 -26.5245   18.879 -26.5245   18.879   0.0000   0.0000   23.527   11.390  ?   ?  0.000000 11.38971 
1 1 1  -27    5   21 o   43.650   17.774   20.001   27.963   20.001   27.963   0.0000   0.0000   43.650   17.774  ?   ?  0.000000 17.77403 
1 1 1  -27    5   22 o   52.179   19.399   39.352   30.968   39.352   30.968   0.0000   0.0000   52.179   19.399  ?   ?  0.000000 19.39916 
1 1 1  -27    6    1 o  232.969   8.6432  626.693   46.080  624.053   66.080  629.192   64.292  231.558   12.495  232.622   12.098 -1.063797 17.39161 
1 1 1  -27    6    2 o   46.621   11.070   26.176   11.654   24.031   17.771   27.794   15.437   45.947   14.825   48.177   13.460 -2.230186 20.02409 
1 1 1  -27    6    3 o  108.467   8.1391  136.408   20.091  119.825   29.406  150.926   27.514  100.676   13.048  113.681   10.683 -13.00483 16.86310 
1 1 1  -27    6    4 o   82.587   8.6508   79.597   16.136   73.804   23.947   84.414   21.837   78.413   13.827   84.508   11.576 -6.094963 18.03281 
1 1 1  -27    6    5 o   54.823   10.485   35.998   12.698   41.310   19.160   31.838   16.956   58.244   14.426   51.321   14.019 6.922905 20.11536 
1 1 1  -27    6    6 o  181.055   8.3270  379.711   34.470  385.655   49.559  374.141   47.975  181.465   11.980  178.791   11.770 2.674362 16.79480 
1 1 1  -27    6    7 o  263.501   9.3301  806.513   56.271  870.822   80.945  746.371   78.280  272.139   13.012  251.593   13.623 20.54634 18.83910 
1 1 1  -27    6    8 o   46.086   13.677   25.484   15.493   0.0000   0.0000   25.484   15.493  ?   ?    46.086   13.677 0.000000 13.67747 
1 1 1  -27    6    9 o   48.763   13.606   29.042   15.783   0.0000   0.0000   29.042   15.783  ?   ?    48.763   13.606 0.000000 13.60557 
1 1 1  -27    6   11 o  142.534   11.625  241.913   37.656   0.0000   0.0000  241.913   37.656  ?   ?   142.534   11.625 0.000000 11.62530 
1 1 1  -27    6   12 o  156.222   11.793  291.860   41.922   0.0000   0.0000  291.860   41.922  ?   ?   156.222   11.793 0.000000 11.79294 
1 1 1  -27    6   13 o  120.104   11.727  173.784   31.876   0.0000   0.0000  173.784   31.876  ?   ?   120.104   11.727 0.000000 11.72661 
1 1 1  -27    6   14 o  170.496   8.7111  342.779   33.935  404.255   49.856  289.713   46.320  182.989   11.950  153.894   13.259 29.09483 17.84948 
1 1 1  -27    6   15 o   59.784   10.257   43.711   13.551   23.663   21.858   56.225   17.270   45.421   16.392   67.468   11.583 -22.04705 20.07136 
1 1 1  -27    6   16 o   58.040   10.893   41.759   13.962   21.377   19.159   64.839   20.388   42.948   15.365   71.760   12.866 -28.81225 20.04065 
1 1 1  -27    6   17 o  187.881   9.2153  422.190   39.570  373.605   57.592  465.632   54.459  171.189   14.821  194.236   12.294 -23.04735 19.25614 
1 1 1  -27    6   18 o  101.390   10.003  124.914   22.947  117.007   34.752  131.028   30.556   93.551   16.823  101.651   13.442 -8.099403 21.53324 
1 1 1  -27    6   19 o   26.113   11.072   1.7740   11.496   3.5060   19.010   0.7753   14.435   33.058   14.134   28.292   12.209 4.766050 18.67741 
1 1 1  -27    6   20 o   40.371   13.398   20.609   14.467   44.794   24.706   7.9871   17.848   56.309   17.392   34.083   14.074 22.22616 22.37358 
1 1 1  -27    6   21 o   69.777   18.567   71.843   30.218   71.843   30.218   0.0000   0.0000   69.777   18.567  ?   ?  0.000000 18.56664 
1 1 1  -27    6   22 o   66.631   20.383   69.249   34.033   69.249   34.033   0.0000   0.0000   66.631   20.383  ?   ?  0.000000 20.38304 
1 1 1  -27    7    1 o  152.454   8.0774  268.592   28.129  281.167   40.923  257.328   38.729  155.340   11.575  148.597   11.457 6.742798 16.28646 
1 1 1  -27    7    2 o  332.727   10.132  1281.45   77.193  1293.89  110.169  1269.46  108.192  332.658   14.481  329.552   14.355 3.105042 20.39067 
1 1 1  -27    7    3 o  207.748   8.4392  498.816   40.108  515.178   57.687  483.506   55.803  210.251   12.019  203.669   12.005 6.582321 16.98722 
1 1 1  -27    7    4 o   90.603   8.5858   95.648   17.620   87.940   26.840  101.486   23.359   85.633   14.167   92.842   11.201 -7.209320 18.06019 
1 1 1  -27    7    5 o  183.990   8.2906  391.884   34.879  393.966   50.323  389.959   48.386  183.488   12.030  182.675   11.614 0.8127441 16.72165 
1 1 1  -27    7    6 o  236.443   8.8726  648.294   48.007  681.978   68.894  616.500   66.934  241.158   12.504  229.137   12.793 12.02098 17.88932 
1 1 1  -27    7    7 o  134.460   8.2701  210.125   25.369  282.084   37.308  148.240   34.598  155.244   10.546  111.351   13.852 43.89321 17.40976 
1 1 1  -27    7    8 o   76.933   12.390   71.249   21.109   0.0000   0.0000   71.249   21.109  ?   ?    76.933   12.390 0.000000 12.38969 
1 1 1  -27    7    9 o  132.162   11.518  206.895   34.548   0.0000   0.0000  206.895   34.548  ?   ?   132.162   11.518 0.000000 11.51775 
1 1 1  -27    7   10 o  101.368   11.705  122.821   26.702   0.0000   0.0000  122.821   26.702  ?   ?   101.368   11.705 0.000000 11.70521 
1 1 1  -27    7   11 o   33.975   12.437   11.420   12.645   0.0000   0.0000   11.420   12.645  ?   ?    33.975   12.437 0.000000 12.43714 
1 1 1  -27    7   12 o  135.305   11.712  219.496   35.970   0.0000   0.0000  219.496   35.970  ?   ?   135.305   11.712 0.000000 11.71188 
1 1 1  -27    7   13 o   88.664   12.086   95.762   23.927   0.0000   0.0000   95.762   23.927  ?   ?    88.664   12.086 0.000000 12.08602 
1 1 1  -27    7   14 o   84.929   9.2320   86.123   17.685  110.005   27.291   68.832   23.221   94.431   12.947   73.810   14.240 20.62119 19.24568 
1 1 1  -27    7   15 o   69.424   10.748   58.968   16.553   50.038   22.676   69.155   24.219   61.840   15.906   73.383   14.906 -11.54279 21.79878 
1 1 1  -27    7   16 o  157.915   8.9556  296.994   32.287  204.150   46.026  386.953   45.305  125.409   16.402  178.540   11.124 -53.13181 19.81880 
1 1 1  -27    7   17 o   67.320   11.723   56.679   17.435   39.005   27.590   68.428   22.495   54.278   18.505   72.956   13.958 -18.67799 23.17877 
1 1 1  -27    7   18 o   69.297   11.750   60.256   18.000   63.348   28.594   58.227   23.165   67.526   18.103   66.113   15.547 1.413322 23.86288 
1 1 1  -27    7   19 f   34.970   12.942   13.212   13.755   0.0009   23.359   20.225   17.019   34.528   15.202   40.916   14.498 -6.387638 21.00749 
1 1 1  -27    7   20 o   59.887   12.807   46.823   17.050   67.758   27.427   33.637   21.767   69.209   17.328   49.727   16.431 19.48150 23.87945 
1 1 1  -27    7   21 o   66.724   18.427   65.379   29.116   65.379   29.116   0.0000   0.0000   66.724   18.427  ?   ?  0.000000 18.42745 
1 1 1  -27    8    1 o  315.691   9.7832  1152.69   70.716  1183.31  101.096  1123.35   98.954  318.422   13.883  310.209   13.951 8.213379 19.68124 
1 1 1  -27    8    2 o  317.456   9.8705  1166.48   71.745  1201.02  102.664  1133.51  100.303  320.561   14.004  311.368   14.089 9.192627 19.86466 
1 1 1  -27    8    3 o  327.971   10.091  1246.75   75.777  1224.67  108.292  1267.93  106.073  323.073   14.660  329.025   14.096 -5.951752 20.33716 
1 1 1  -27    8    4 o  282.115   9.4602  922.313   61.096  890.742   87.701  952.081   85.160  275.491   13.932  285.242   13.058 -9.750671 19.09467 
1 1 1  -27    8    5 o  105.457   8.2667  129.325   19.825  132.073   28.853  126.868   27.287  105.727   12.124  103.709   11.680 2.018265 16.83478 
1 1 1  -27    8    6 o  110.777   8.3114  142.808   20.953  167.483   31.472  123.165   28.081  119.200   11.667  101.894   12.268 17.30652 16.92985 
1 1 1  -27    8    7 o  233.141   8.8899  631.898   47.426  579.762   68.124  680.930   66.064  221.277   13.494  240.651   12.013 -19.37405 18.06645 
1 1 1  -27    8    8 o   71.806   12.622   62.477   20.019   0.0000   0.0000   62.477   20.019  ?   ?    71.806   12.622 0.000000 12.62211 
1 1 1  -27    8   10 o   93.430   11.753  104.768   24.617   0.0000   0.0000  104.768   24.617  ?   ?    93.430   11.753 0.000000 11.75289 
1 1 1  -27    8   11 o  149.515   11.815  267.170   40.168   0.0000   0.0000  267.170   40.168  ?   ?   149.515   11.815 0.000000 11.81510 
1 1 1  -27    8   12 o   63.909   12.962   50.698   18.340   0.0000   0.0000   50.698   18.340  ?   ?    63.909   12.962 0.000000 12.96211 
1 1 1  -27    8   13 o   33.113   12.309   10.658   12.468   0.0000   0.0000   10.658   12.468  ?   ?    33.113   12.309 0.000000 12.30926 
1 1 1  -27    8   14 o  160.467   8.8562  304.658   32.452  296.530   46.920  312.112   44.933  155.315   13.306  160.116   12.336 -4.801315 18.14491 
1 1 1  -27    8   15 o   86.422   9.6593   89.912   18.810   90.954   27.431   88.986   25.842   84.426   14.708   83.920   13.920 0.5054855 20.25072 
1 1 1  -27    8   16 o   33.135   13.064   9.0128   14.608 -11.2602   25.081   19.421   17.971   32.698   14.951   41.266   14.867 -8.567444 21.08439 
1 1 1  -27    8   17 o  109.501   9.5950  144.485   23.843  128.747   36.123  156.634   31.738   98.828   16.528  112.166   12.558 -13.33799 20.75756 
1 1 1  -27    8   18 o   49.970   12.895   32.268   14.870   44.077   22.812   23.543   19.609   57.040   16.507   43.950   15.564 13.09003 22.68698 
1 1 1  -27    8   19 o   63.748   13.003   52.716   18.358   72.647   28.318   38.268   24.110   72.167   17.335   52.824   17.285 19.34384 24.47956 
1 1 1  -27    8   20 o   28.130   12.062   1.7432   13.915   12.985   22.115  -5.6244   17.903   38.682   15.786   28.414   12.850 10.26747 20.35450 
1 1 1  -27    8   21 o   29.436   12.187   5.0420   13.430   22.742   22.983  -4.1370   16.550   43.618   16.604   27.796   12.481 15.82154 20.77203 
1 1 1  -27    9    1 o   67.007   9.7721   52.964   14.569   41.350   20.894   63.954   20.326   58.400   15.392   73.193   12.566 -14.79258 19.87029 
1 1 1  -27    9    2 o   98.405   8.2889  112.519   18.525   89.458   26.842  133.494   25.599   86.473   14.020  106.825   10.593 -20.35232 17.57182 
1 1 1  -27    9    3 o  204.457   8.3849  483.558   39.217  487.711   56.660  479.739   54.336  204.319   12.152  202.764   11.740 1.554916 16.89620 
1 1 1  -27    9    4 f   98.472   8.3129  112.841   18.590  125.091   26.995  101.791   25.639  103.013   11.634   92.615   12.386 10.39828 16.99352 
1 1 1  -27    9    5 o  116.019   8.1862  156.438   21.633  138.259   31.361  172.941   29.880  107.896   12.937  121.409   10.850 -13.51318 16.88426 
1 1 1  -27    9    6 o  124.674   8.1503  180.730   23.167  184.471   33.584  177.333   31.998  124.990   11.863  122.630   11.517 2.359337 16.53398 
1 1 1  -27    9    7 o  146.113   8.2952  248.441   27.671  247.608   40.386  249.178   37.989  144.579   12.302  145.335   11.496 -0.7560883 16.83698 
1 1 1  -27    9    9 o  181.128   11.759  389.076   48.564   0.0000   0.0000  389.076   48.564  ?   ?   181.128   11.759 0.000000 11.75941 
1 1 1  -27    9   10 o  117.099   11.393  163.621   30.197   0.0000   0.0000  163.621   30.197  ?   ?   117.099   11.393 0.000000 11.39296 
1 1 1  -27    9   11 o   34.629   12.368   12.574   12.408   0.0000   0.0000   12.574   12.408  ?   ?    34.629   12.368 0.000000 12.36819 
1 1 1  -27    9   12 o   19.441   8.8550  -5.1618   8.6902   0.0000   0.0000  -5.1618   8.6902  ?   ?    19.441   8.8550 0.000000 8.855017 
1 1 1  -27    9   13 f   44.225   14.937   23.244   17.975   0.0000   0.0000   23.244   17.975  ?   ?    44.225   14.937 0.000000 14.93740 
1 1 1  -27    9   15 o   27.066   11.742  -0.5872   13.494   29.952   25.966 -11.8868   15.794   49.733   17.876   24.871   11.547 24.86231 21.28140 
1 1 1  -27    9   16 o   37.433   12.973   16.208   13.579 -11.3742   26.676   25.853   15.775   33.772   15.433   45.203   13.887 -11.43059 20.76094 
1 1 1  -27    9   17 o   69.798   11.071   60.371   17.124   10.962   25.871   98.891   22.843   40.517   16.857   89.492   11.392 -48.97497 20.34553 
1 1 1  -27    9   18 o   32.132   12.106   10.312   12.142 -36.6451   21.394   32.627   14.748   23.805   11.656   50.192   12.784 -26.38759 17.30038 
1 1 1  -27    9   19 o   42.116   13.277   22.736   14.319   3.6291   23.808   33.564   17.922   35.996   15.607   50.134   14.667 -14.13774 21.41714 
1 1 1  -27    9   20 o   54.924   13.303   39.829   16.571   21.613   28.616   49.019   20.326   44.952   18.097   60.210   14.826 -15.25731 23.39453 
1 1 1  -27   10    1 o   86.907   8.6302   88.035   16.967   91.979   24.549   84.428   23.476   88.078   12.510   84.313   12.526 3.765228 17.70312 
1 1 1  -27   10    2 o  319.857   9.8913  1185.85   72.441  1237.80  103.942  1136.78  101.016  325.009   13.983  311.338   14.191 13.67087 19.92264 
1 1 1  -27   10    3 o  244.265   8.8781  691.081   49.632  681.535   71.693  699.867   68.777  241.136   13.018  244.653   12.302 -3.517059 17.91101 
1 1 1  -27   10    4 o  210.557   8.4776  513.763   40.837  519.957   59.102  508.105   56.491  210.570   12.297  208.305   11.879 2.264465 17.09770 
1 1 1  -27   10    5 o   72.785   9.3520   62.476   15.244   52.261   23.024   70.448   20.342   65.106   15.626   76.739   11.952 -11.63250 19.67263 
1 1 1  -27   10    6 f   98.673   8.3546  113.693   18.721  122.518   27.282  105.840   25.736  101.522   11.951   94.192   12.206 7.330154 17.08232 
1 1 1  -27   10    8 o  172.024   11.759  350.566   46.094   0.0000   0.0000  350.566   46.094  ?   ?   172.024   11.759 0.000000 11.75906 
1 1 1  -27   10    9 o  177.052   11.751  372.532   47.425   0.0000   0.0000  372.532   47.425  ?   ?   177.052   11.751 0.000000 11.75091 
1 1 1  -27   10   10 o  156.252   11.635  291.253   41.379   0.0000   0.0000  291.253   41.379  ?   ?   156.252   11.635 0.000000 11.63538 
1 1 1  -27   10   11 o   46.434   13.187   26.694   14.691   0.0000   0.0000   26.694   14.691  ?   ?    46.434   13.187 0.000000 13.18685 
1 1 1  -27   10   12 o  112.453   12.214  153.520   30.981   0.0000   0.0000  153.520   30.981  ?   ?   112.453   12.214 0.000000 12.21361 
1 1 1  -27   10   13 o  127.587   12.238  198.224   35.356   0.0000   0.0000  198.224   35.356  ?   ?   127.587   12.238 0.000000 12.23807 
1 1 1  -27   10   14 o   84.995   14.307   91.429   26.887   0.0000   0.0000   91.429   26.887  ?   ?    84.995   14.307 0.000000 14.30682 
1 1 1  -27   10   15 o   75.676   11.339   70.541   19.066   83.784   32.483   63.580   23.550   78.665   18.350   69.991   15.120 8.673561 23.77697 
1 1 1  -27   10   16 o   95.679   10.263  111.058   22.160  114.188   36.160  109.176   28.042   92.359   17.723   93.034   13.546 -0.6749420 22.30703 
1 1 1  -27   10   17 o   56.361   12.854   40.791   16.238   54.511   26.983   33.001   20.332   62.897   17.874   50.194   15.821 12.70291 23.87008 
1 1 1  -27   10   18 o   60.381   16.237   49.773   22.959   0.0000   0.0000   49.773   22.959  ?   ?    60.381   16.237 0.000000 16.23664 
1 1 1  -27   10   19 o   84.089   10.795   87.936   20.330  120.248   31.950   65.955   26.353   95.232   15.141   68.917   16.828 26.31556 22.63740 
1 1 1  -27   10   20 o   39.209   13.398   18.954   14.465   46.672   24.432   3.9936   17.950   57.665   17.191   32.353   13.781 25.31154 22.03280 
1 1 1  -27   11    1 o  249.297   8.8850  719.128   50.697  688.722   73.105  747.298   70.366  242.589   13.195  253.109   12.163 -10.51968 17.94550 
1 1 1  -27   11    2 o  145.860   7.9688  246.363   26.545  265.714   38.498  228.826   36.650  150.766   11.219  139.769   11.541 10.99721 16.09552 
1 1 1  -27   11    3 o  180.465   8.1946  377.279   33.813  362.116   48.855  391.221   46.847  175.665   12.208  182.942   11.224 -7.276352 16.58358 
1 1 1  -27   11    4 o  177.887   8.2303  367.017   33.472  393.903   48.843  343.211   45.961  183.228   11.689  170.946   11.801 12.28218 16.60993 
1 1 1  -27   11    5 o   28.696   11.079   6.3936   10.330  -5.5838   14.483   18.795   14.737   26.332   11.761   40.772   13.522 -14.43984 17.92050 
1 1 1  -27   11    7 o  136.341   11.209  219.839   34.724   0.0000   0.0000  219.839   34.724  ?   ?   136.341   11.209 0.000000 11.20876 
1 1 1  -27   11    8 o   67.053   12.864   55.078   19.055   0.0000   0.0000   55.078   19.055  ?   ?    67.053   12.864 0.000000 12.86432 
1 1 1  -27   11    9 o   52.033   13.575   33.647   16.360   0.0000   0.0000   33.647   16.360  ?   ?    52.033   13.575 0.000000 13.57470 
1 1 1  -27   11   10 o   23.991   10.542  -2.3845   11.181   0.0000   0.0000  -2.3845   11.181  ?   ?    23.991   10.542 0.000000 10.54194 
1 1 1  -27   11   11 o  130.106   11.950  204.047   35.245   0.0000   0.0000  204.047   35.245  ?   ?   130.106   11.950 0.000000 11.95035 
1 1 1  -27   11   12 o   95.879   12.688  112.764   27.205   0.0000   0.0000  112.764   27.205  ?   ?    95.879   12.688 0.000000 12.68830 
1 1 1  -27   11   13 o   36.761   14.551   10.931   18.190   0.0000   0.0000   10.931   18.190  ?   ?    36.761   14.551 0.000000 14.55112 
1 1 1  -27   11   14 o  153.400   12.290  288.006   42.857   0.0000   0.0000  288.006   42.857  ?   ?   153.400   12.290 0.000000 12.28965 
1 1 1  -27   11   15 o  107.423   9.7707  138.740   23.798  139.860   38.684  138.058   30.187  103.362   16.910  105.489   12.740 -2.126755 21.17227 
1 1 1  -27   11   16 o   72.099   11.877   64.879   18.948   78.178   31.497   57.337   23.719   75.465   18.380   65.725   15.914 9.740433 24.31200 
1 1 1  -27   11   17 o   54.298   16.048   39.570   21.365   0.0000   0.0000   39.570   21.365  ?   ?    54.298   16.048 0.000000 16.04832 
1 1 1  -27   11   18 o   67.606   12.127   58.146   18.104   66.340   28.477   52.588   23.454   68.675   17.907   61.970   16.296 6.705090 24.21165 
1 1 1  -27   11   19 o   29.563   12.172   5.1762   13.300  -1.8573   22.126   9.1553   16.642   33.015   14.653   34.085   13.773 -1.070156 20.11002 
1 1 1  -27   12    1 o   40.346   10.987   19.533   10.434   19.631   16.554   19.468   13.439   42.304   14.335   40.990   12.854 1.314365 19.25392 
1 1 1  -27   12    2 o   58.982   10.401   41.573   13.550   13.776   19.440   67.837   18.896   40.139   15.273   75.537   11.256 -35.39833 18.97238 
1 1 1  -27   12    3 o  108.433   8.2255  136.829   20.294  179.711   30.098  101.080   27.481  123.762   10.714   91.834   13.452 31.92832 17.19744 
1 1 1  -27   12    4 o   65.902   13.564   53.002   19.808   0.0000   0.0000   53.002   19.808  ?   ?    65.902   13.564 0.000000 13.56367 
1 1 1  -27   12    6 o   97.962   11.627  114.360   25.603   0.0000   0.0000  114.360   25.603  ?   ?    97.962   11.627 0.000000 11.62717 
1 1 1  -27   12    7 o  108.784   11.771  141.226   28.887   0.0000   0.0000  141.226   28.887  ?   ?   108.784   11.771 0.000000 11.77073 
1 1 1  -27   12    8 o  108.041   11.803  139.757   28.759   0.0000   0.0000  139.757   28.759  ?   ?   108.041   11.803 0.000000 11.80339 
1 1 1  -27   12    9 o   92.141   12.143  102.636   25.026   0.0000   0.0000  102.636   25.026  ?   ?    92.141   12.143 0.000000 12.14312 
1 1 1  -27   12   10 o   32.187   13.471   3.5324   16.670   0.0000   0.0000   3.5324   16.670  ?   ?    32.187   13.471 0.000000 13.47147 
1 1 1  -27   12   11 o   25.122   11.242  -4.8114   13.301   0.0000   0.0000  -4.8114   13.301  ?   ?    25.122   11.242 0.000000 11.24165 
1 1 1  -27   12   12 o   25.486   11.370  -4.3071   13.496   0.0000   0.0000  -4.3071   13.496  ?   ?    25.486   11.370 0.000000 11.36977 
1 1 1  -27   12   15 o   34.951   13.426   11.411   15.117   25.412   26.512   4.6658   18.402   47.451   17.886   33.557   14.106 13.89438 22.77909 
1 1 1  -27   12   16 f   89.275   14.047  102.026   27.800   0.0000   0.0000  102.026   27.800  ?   ?    89.275   14.047 0.000000 14.04690 
1 1 1  -27   12   17 o   64.763   12.964   53.922   18.575   19.190   33.237   69.696   22.399   46.327   19.175   73.346   13.828 -27.01957 23.64135 
1 1 1  -27   12   18 o   48.438   13.758   30.792   15.990   38.989   25.312   25.349   20.627   53.391   17.721   45.011   15.960 8.380016 23.84901 
1 1 1  -27   13    1 o   69.533   11.706   57.853   17.998   0.0000   0.0000   57.853   17.998  ?   ?    69.533   11.706 0.000000 11.70638 
1 1 1  -27   13    3 o  120.052   10.770  169.528   29.326   0.0000   0.0000  169.528   29.326  ?   ?   120.052   10.770 0.000000 10.77021 
1 1 1  -27   13    5 o   45.487   14.549   24.359   17.141   0.0000   0.0000   24.359   17.141  ?   ?    45.487   14.549 0.000000 14.54868 
1 1 1  -27   13    6 o   43.597   13.819   22.490   15.494   0.0000   0.0000   22.490   15.494  ?   ?    43.597   13.819 0.000000 13.81949 
1 1 1  -27   13    7 o  122.562   11.181  178.560   31.068   0.0000   0.0000  178.560   31.068  ?   ?   122.562   11.181 0.000000 11.18057 
1 1 1  -27   13    8 o   83.378   12.006   84.118   22.287   0.0000   0.0000   84.118   22.287  ?   ?    83.378   12.006 0.000000 12.00577 
1 1 1  -27   13    9 o  109.613   11.410  144.152   28.252   0.0000   0.0000  144.152   28.252  ?   ?   109.613   11.410 0.000000 11.41012 
1 1 1  -27   13   10 o  119.398   11.373  171.397   30.753   0.0000   0.0000  171.397   30.753  ?   ?   119.398   11.373 0.000000 11.37276 
1 1 1  -27   13   11 o   84.809   12.639   88.545   23.824   0.0000   0.0000   88.545   23.824  ?   ?    84.809   12.639 0.000000 12.63932 
1 1 1  -27   13   14 o   42.942   14.405   22.340   16.718   0.0000   0.0000   22.340   16.718  ?   ?    42.942   14.405 0.000000 14.40526 
1 1 1  -27   13   15 o   84.796   13.871   91.504   26.033   0.0000   0.0000   91.504   26.033  ?   ?    84.796   13.871 0.000000 13.87111 
1 1 1  -27   13   16 o   46.343   13.694   27.706   15.559 -10.2952   28.272   44.215   18.634   34.815   15.901   58.113   14.127 -23.29835 21.27011 
1 1 1  -27   13   17 o   62.176   13.280   50.119   18.353  104.359   31.666   22.683   22.522   88.265   16.248   44.127   16.516 44.13821 23.16857 
1 1 1  -27   13   18 o   38.905   13.704   17.955   15.187   55.095   25.088  -3.5277   19.081   63.179   16.965   30.338   13.528 32.84168 21.69854 
1 1 1  -27   14    2 o  119.593   10.657  168.171   28.913   0.0000   0.0000  168.171   28.913  ?   ?   119.593   10.657 0.000000 10.65743 
1 1 1  -27   14    4 o  109.260   10.712  141.083   26.487   0.0000   0.0000  141.083   26.487  ?   ?   109.260   10.712 0.000000 10.71217 
1 1 1  -27   14    5 o   58.153   12.423   41.442   16.058   0.0000   0.0000   41.442   16.058  ?   ?    58.153   12.423 0.000000 12.42309 
1 1 1  -27   14    6 o  155.965   10.994  287.882   39.055   0.0000   0.0000  287.882   39.055  ?   ?   155.965   10.994 0.000000 10.99364 
1 1 1  -27   14    7 o   79.825   12.245   77.318   21.694   0.0000   0.0000   77.318   21.694  ?   ?    79.825   12.245 0.000000 12.24522 
1 1 1  -27   14    8 f  126.718   11.505  192.150   33.058   0.0000   0.0000  192.150   33.058  ?   ?   126.718   11.505 0.000000 11.50518 
1 1 1  -27   14    9 o  149.878   11.365  268.973   38.759   0.0000   0.0000  268.973   38.759  ?   ?   149.878   11.365 0.000000 11.36542 
1 1 1  -27   14   10 o   48.816   13.759   29.909   16.055   0.0000   0.0000   29.909   16.055  ?   ?    48.816   13.759 0.000000 13.75891 
1 1 1  -27   14   14 o   88.455   12.237   97.050   24.150   0.0000   0.0000   97.050   24.150  ?   ?    88.455   12.237 0.000000 12.23711 
1 1 1  -27   14   15 o   79.506   12.715   79.702   22.395   0.0000   0.0000   79.702   22.395  ?   ?    79.506   12.715 0.000000 12.71549 
1 1 1  -27   14   16 o   28.251   11.500   4.9476   11.703 -12.1993   26.069   9.2756   13.097   32.817   15.093   32.083   12.451 0.7340965 19.56543 
1 1 1  -27   14   17 o   39.624   13.315   19.226   14.283   10.771   27.412   22.377   16.735   40.859   17.199   42.448   14.412 -1.589169 22.43921 
1 1 1  -27   15    1 o   51.798   14.038   32.800   17.083   0.0000   0.0000   32.800   17.083  ?   ?    51.798   14.038 0.000000 14.03849 
1 1 1  -27   15    3 o   59.050   12.514   42.624   16.413   0.0000   0.0000   42.624   16.413  ?   ?    59.050   12.514 0.000000 12.51404 
1 1 1  -27   15    4 f  130.721   10.672  201.784   31.703   0.0000   0.0000  201.784   31.703  ?   ?   130.721   10.672 0.000000 10.67202 
1 1 1  -27   15    5 o  137.474   10.762  223.609   33.646   0.0000   0.0000  223.609   33.646  ?   ?   137.474   10.762 0.000000 10.76189 
1 1 1  -27   15    6 o   54.095   12.087   36.031   14.611   0.0000   0.0000   36.031   14.611  ?   ?    54.095   12.087 0.000000 12.08665 
1 1 1  -27   15    7 o  112.172   10.751  149.959   27.307   0.0000   0.0000  149.959   27.307  ?   ?   112.172   10.751 0.000000 10.75069 
1 1 1  -27   15    8 f  139.225   11.083  231.606   35.082   0.0000   0.0000  231.606   35.082  ?   ?   139.225   11.083 0.000000 11.08316 
1 1 1  -27   15    9 o   55.629   13.311   38.895   16.748   0.0000   0.0000   38.895   16.748  ?   ?    55.629   13.311 0.000000 13.31140 
1 1 1  -27   15   11 o   72.527   12.525   65.327   20.072   0.0000   0.0000   65.327   20.072  ?   ?    72.527   12.525 0.000000 12.52517 
1 1 1  -27   15   13 o   40.483   13.967   19.232   15.730   0.0000   0.0000   19.232   15.730  ?   ?    40.483   13.967 0.000000 13.96675 
1 1 1  -27   15   14 o   55.946   13.649   40.440   17.348   0.0000   0.0000   40.440   17.348  ?   ?    55.946   13.649 0.000000 13.64942 
1 1 1  -27   15   15 o   72.210   12.919   66.334   20.601   0.0000   0.0000   66.334   20.601  ?   ?    72.210   12.919 0.000000 12.91925 
1 1 1  -27   15   16 o   35.010   12.006   14.338   11.617  -4.4283   25.811   19.105   13.009   34.882   15.631   39.296   12.685 -4.414223 20.13032 
1 1 1  -27   16    2 o   58.687   13.285   42.357   17.455   0.0000   0.0000   42.357   17.455  ?   ?    58.687   13.285 0.000000 13.28486 
1 1 1  -27   16    3 o   22.715   10.194  -4.8179   11.026   0.0000   0.0000  -4.8179   11.026  ?   ?    22.715   10.194 0.000000 10.19446 
1 1 1  -27   16    4 o  141.629   11.227  237.889   36.153   0.0000   0.0000  237.889   36.153  ?   ?   141.629   11.227 0.000000 11.22680 
1 1 1  -27   16    5 o  152.043   11.140  274.397   38.560   0.0000   0.0000  274.397   38.560  ?   ?   152.043   11.140 0.000000 11.14028 
1 1 1  -27   16    6 o   99.045   10.994  117.364   24.544   0.0000   0.0000  117.364   24.544  ?   ?    99.045   10.994 0.000000 10.99446 
1 1 1  -27   16    7 o  124.357   11.138  185.025   31.416   0.0000   0.0000  185.025   31.416  ?   ?   124.357   11.138 0.000000 11.13783 
1 1 1  -27   16    8 o   79.702   11.586   77.282   20.550   0.0000   0.0000   77.282   20.550  ?   ?    79.702   11.586 0.000000 11.58612 
1 1 1  -27   16   10 o   58.059   13.420   42.647   17.503   0.0000   0.0000   42.647   17.503  ?   ?    58.059   13.420 0.000000 13.41950 
1 1 1  -27   16   12 o   63.764   13.062   51.391   18.451   0.0000   0.0000   51.391   18.451  ?   ?    63.764   13.062 0.000000 13.06198 
1 1 1  -27   16   13 f   67.229   12.933   57.260   19.209   0.0000   0.0000   57.260   19.209  ?   ?    67.229   12.933 0.000000 12.93335 
1 1 1  -27   16   14 o   37.524   12.983   16.472   13.597   0.0000   0.0000   16.472   13.597  ?   ?    37.524   12.983 0.000000 12.98337 
1 1 1  -27   16   15 o   14.792   7.2653 -16.7781   8.5125   0.0000   0.0000 -16.7781   8.5125  ?   ?    14.792   7.2653 0.000000 7.265308 
1 1 1  -27   17    1 o  142.898   7.8997  237.670   25.778  232.645   38.022  241.944   35.067  140.012   11.960  143.263   10.756 -3.250641 16.08548 
1 1 1  -27   17    2 o   47.379   11.043   27.417   11.772   25.693   18.125   28.675   15.482   46.576   14.967   48.348   13.469 -1.772144 20.13539 
1 1 1  -27   17    3 o   83.983   11.595   84.756   21.728   0.0000   0.0000   84.756   21.728  ?   ?    83.983   11.595 0.000000 11.59455 
1 1 1  -27   17    4 o  136.516   10.924  221.188   33.901   0.0000   0.0000  221.188   33.901  ?   ?   136.516   10.924 0.000000 10.92356 
1 1 1  -27   17    5 o  114.337   11.017  156.014   28.520   0.0000   0.0000  156.014   28.520  ?   ?   114.337   11.017 0.000000 11.01710 
1 1 1  -27   17    6 o   79.036   12.591   76.486   22.048   0.0000   0.0000   76.486   22.048  ?   ?    79.036   12.591 0.000000 12.59099 
1 1 1  -27   17    7 o   75.413   12.824   70.164   21.377   0.0000   0.0000   70.164   21.377  ?   ?    75.413   12.824 0.000000 12.82364 
1 1 1  -27   17    9 o   35.800   12.232   14.559   12.058   0.0000   0.0000   14.559   12.058  ?   ?    35.800   12.232 0.000000 12.23225 
1 1 1  -27   17   10 o   93.968   11.603  107.637   24.465   0.0000   0.0000  107.637   24.465  ?   ?    93.968   11.603 0.000000 11.60348 
1 1 1  -27   17   11 o  100.875   11.208  123.790   25.481   0.0000   0.0000  123.790   25.481  ?   ?   100.875   11.208 0.000000 11.20750 
1 1 1  -27   17   12 o   36.830   13.020   15.273   13.720   0.0000   0.0000   15.273   13.720  ?   ?    36.830   13.020 0.000000 13.02042 
1 1 1  -27   17   13 o   16.109   7.7601 -12.4331   8.5008   0.0000   0.0000 -12.4331   8.5008  ?   ?    16.109   7.7601 0.000000 7.760056 
1 1 1  -27   17   14 o   33.363   12.407   11.424   12.669   0.0000   0.0000   11.424   12.669  ?   ?    33.363   12.407 0.000000 12.40693 
1 1 1  -27   17   15 o   26.054   10.992   1.9383   11.239   0.0000   0.0000   1.9383   11.239  ?   ?    26.054   10.992 0.000000 10.99221 
1 1 1  -27   18    1 o   85.645   8.0796   86.004   15.676   80.727   24.766   89.532   20.248   81.254   13.788   86.785   10.383 -5.531235 17.26043 
1 1 1  -27   18    2 o  151.278   7.8336  266.762   27.074  301.719   40.643  238.877   36.301  159.566   11.182  141.867   11.254 17.69948 15.86450 
1 1 1  -27   18    3 o   35.505   10.817   14.980   9.5973   24.461   14.807   8.1118   12.603   44.827   13.388   31.635   12.231 13.19172 18.13353 
1 1 1  -27   18    4 o   99.105   8.0571  115.283   18.148  117.965   27.049  113.089   24.473   98.809   12.200   97.109   11.198 1.700386 16.56037 
1 1 1  -27   18    5 o   71.150   9.0129   60.276   14.372   67.797   20.514   53.026   20.140   74.359   12.476   65.092   13.918 9.266335 18.69124 
1 1 1  -27   18    6 o   43.712   11.359   23.626   11.484   12.624   16.235   34.644   16.247   36.792   13.967   52.517   13.441 -15.72485 19.38383 
1 1 1  -27   18    7 o  112.400   8.8114  149.428   22.523  150.325   34.623  148.770   29.655  110.227   14.018  110.791   11.860 -0.5639725 18.36266 
1 1 1  -27   18    8 o   29.808   12.219   4.6056   13.325   0.0000   0.0000   4.6056   13.325  ?   ?    29.808   12.219 0.000000 12.21906 
1 1 1  -27   18    9 o   45.348   14.846   25.101   17.787   0.0000   0.0000   25.101   17.787  ?   ?    45.348   14.846 0.000000 14.84647 
1 1 1  -27   18   10 o   86.556   12.811   92.989   24.653   0.0000   0.0000   92.989   24.653  ?   ?    86.556   12.811 0.000000 12.81086 
1 1 1  -27   18   11 o   98.570   11.956  119.677   26.466   0.0000   0.0000  119.677   26.466  ?   ?    98.570   11.956 0.000000 11.95637 
1 1 1  -27   18   12 o   40.048   13.857   18.939   15.488   0.0000   0.0000   18.939   15.488  ?   ?    40.048   13.857 0.000000 13.85704 
1 1 1  -27   18   13 o   59.613   13.667   45.956   18.277   0.0000   0.0000   45.956   18.277  ?   ?    59.613   13.667 0.000000 13.66680 
1 1 1  -27   18   14 f   45.043   13.425   25.901   14.902   0.0000   0.0000   25.901   14.902  ?   ?    45.043   13.425 0.000000 13.42546 
1 1 1  -27   19    1 o  193.744   8.1718  437.892   36.214  470.326   53.870  411.150   48.915  198.911   11.868  186.128   11.520 12.78249 16.53975 
1 1 1  -27   19    2 o   87.377   8.0327   89.675   15.910   89.729   24.250   89.633   21.082   85.908   12.695   86.510   10.870 -0.6017685 16.71292 
1 1 1  -27   19    3 o   51.737   9.3929   32.333   10.730   36.100   17.243   29.952   13.708   53.706   13.899   49.174   12.215 4.532490 18.50364 
1 1 1  -27   19    4 o   75.608   9.2538   68.099   15.705   68.027   23.033   68.162   21.471   73.840   14.121   74.319   13.080 -0.4791031 19.24827 
1 1 1  -27   19    5 o   50.321   11.115   31.251   12.479   59.439   18.070   5.5524   17.253   69.676   11.729   33.567   13.847 36.10845 18.14715 
1 1 1  -27   19    6 o   95.904   9.3471  109.445   20.290  135.282   31.684   91.484   26.417  104.776   13.505   85.705   13.923 19.07092 19.39630 
1 1 1  -27   19    7 o  107.087   8.8468  135.883   21.525  118.772   34.994  146.296   27.300   96.357   16.431  110.211   10.950 -13.85436 19.74545 
1 1 1  -27   19    8 f   79.238   10.321   75.851   18.303   44.106   30.706   93.344   22.794   58.368   19.522   87.449   11.661 -29.08127 22.73944 
1 1 1  -27   19    9 o  114.373   8.8943  155.421   23.137  174.817   36.049  141.834   30.172  118.748   13.481  107.423   12.484 11.32561 18.37353 
1 1 1  -27   19   10 o   94.874   9.4009  108.010   20.178  108.664   34.128  107.658   25.019   90.864   17.009   93.472   11.949 -2.607948 20.78641 
1 1 1  -27   19   11 o   50.536   12.045   32.351   13.756   18.540   24.141   38.992   16.739   43.221   16.867   55.090   13.387 -11.86985 21.53377 
1 1 1  -27   19   12 o  127.362   8.9032  193.847   25.831  218.129   41.566  178.570   32.971  131.341   14.022  120.148   12.137 11.19289 18.54478 
1 1 1  -27   19   13 o   93.648   9.2885  105.602   19.678  118.786   31.891   97.496   25.006   95.943   14.990   88.138   12.746 7.804276 19.67622 
1 1 1  -27   20    1 o  136.373   7.7946  217.299   24.267  257.350   37.210  187.659   32.011  147.052   11.120  125.396   11.255 21.65572 15.82215 
1 1 1  -27   20    2 o  113.182   7.7424  149.989   19.968  168.401   30.607  136.346   26.347  118.557   11.402  106.776   10.917 11.78118 15.78555 
1 1 1  -27   20    3 f  102.954   8.7164  125.106   20.379   91.556   29.385  156.195   28.287   85.212   15.618  114.223   10.936 -29.01087 19.06639 
1 1 1  -27   20    4 o   43.352   11.779   23.251   12.008   2.8698   16.673   45.215   17.308   31.794   13.400   60.181   12.931 -28.38759 18.62167 
1 1 1  -27   20    5 f  158.072   8.4452  294.065   30.492  323.072   45.391  270.210   41.163  163.444   12.203  149.463   12.117 13.98102 17.19686 
1 1 1  -27   20    6 o   72.838   10.027   63.975   16.299   22.683   25.125   93.975   21.416   46.349   17.424   88.194   10.819 -41.84474 20.50982 
1 1 1  -27   20    7 o   66.970   10.826   54.773   16.054   60.197   23.947   50.345   21.637   68.308   15.632   62.532   15.236 5.776325 21.82826 
1 1 1  -27   20    8 o  101.617   9.1620  123.120   21.114  104.194   34.724  134.222   26.595   88.958   17.651  105.160   11.204 -16.20173 20.90661 
1 1 1  -27   20    9 o   48.871   12.683   30.313   14.330   16.388   26.140   36.297   17.135   43.304   17.343   53.144   13.906 -9.839748 22.23018 
1 1 1  -27   20   10 o   26.382   11.254   1.0192   12.002   25.683   24.102  -7.1130   13.840   46.829   17.166   24.542   11.177 22.28678 20.48422 
1 1 1  -27   20   11 o  126.355   8.8637  190.611   25.512  218.173   41.670  174.086   32.266  131.435   14.047  118.773   12.015 12.66183 18.48503 
1 1 1  -27   20   12 o   90.118   9.7066   98.200   19.737   91.867   34.160  101.375   24.182   81.805   18.633   90.406   11.961 -8.601791 22.14190 
1 1 1  -27   21    1 o   65.110   8.6499   50.460   12.592   36.431   20.646   58.769   15.889   53.784   15.744   69.878   10.221 -16.09403 18.77071 
1 1 1  -27   21    2 o   84.507   8.6489   84.563   16.519   50.655   26.493  106.131   21.129   62.495   17.695   94.323   9.9201 -31.82743 20.28605 
1 1 1  -27   21    3 o  105.743   8.5038  131.962   20.441  103.689   31.149  153.344   27.089   90.619   15.554  113.191   10.561 -22.57149 18.80114 
1 1 1  -27   21    4 o   49.877   12.427   31.122   14.157   48.473   23.394   21.096   17.783   61.213   16.359   42.799   14.846 18.41381 22.09089 
1 1 1  -27   21    5 o   54.691   12.444   37.427   15.250   67.523   24.328   17.948   19.572   72.811   15.072   41.535   15.426 31.27591 21.56666 
1 1 1  -27   21    6 o   84.856   9.4434   86.171   18.059   81.636   29.166   88.991   22.998   79.311   16.576   85.133   12.126 -5.822113 20.53825 
1 1 1  -27   21    7 o   22.036   9.8491  -3.6326   10.177 -20.5012   17.034   5.7300   12.691   23.649   11.283   29.850   12.039 -6.200708 16.50028 
1 1 1  -27   21    8 o   70.366   13.248   62.573   20.587   0.0000   0.0000   62.573   20.587  ?   ?    70.366   13.248 0.000000 13.24846 
1 1 1  -27   21    9 o   32.854   12.777   9.4034   13.814   30.195   24.245  -0.5902   16.809   49.318   17.320   29.981   13.055 19.33684 21.68889 
1 1 1  -27   21   10 o   51.590   13.286   34.197   15.808   78.568   27.350   11.936   19.372   77.270   15.968   37.638   14.978 39.63148 21.89365 
1 1 1  -27   21   11 o  104.770   9.3021  131.793   22.110  119.357   36.629  138.921   27.731   94.506   17.553  106.312   11.565 -11.80537 21.02036 
1 1 1  -27   22    1 o  148.056   7.9192  256.966   26.781  262.761   40.504  252.466   35.697  147.590   12.077  145.384   10.788 2.206680 16.19327 
1 1 1  -27   22    2 o  125.786   12.324  192.015   35.083  192.015   35.083   0.0000   0.0000  125.786   12.324  ?   ?  0.000000 12.32449 
1 1 1  -27   22    3 o   26.414   10.691   3.9722   10.048   13.340   20.751   1.1033   11.484   39.676   15.592   26.095   11.065 13.58161 19.11950 
1 1 1  -27   22    4 o   30.798   11.091   9.8029   9.9999  -9.0266   20.595   15.612   11.439   30.299   13.734   36.450   11.904 -6.150436 18.17521 
1 1 1  -27   22    5 o   73.528   10.091   65.364   16.561   80.613   29.053   58.024   20.157   78.726   16.621   67.905   13.425 10.82104 21.36504 
1 1 1  -27   22    6 o   99.867   8.5814  118.501   19.456  114.418   30.569  121.281   25.225   95.166   14.467   99.828   11.216 -4.662025 18.30567 
1 1 1  -27   22    7 o   35.849   13.293   13.242   14.524   0.0000   0.0000   13.242   14.524  ?   ?    35.849   13.293 0.000000 13.29319 
1 1 1  -27   22    8 o   86.599   9.6254   90.494   18.786   77.566   29.843   98.980   24.178   75.959   17.499   89.371   12.112 -13.41223 21.28172 
1 1 1  -27   22    9 o   63.659   11.997   50.829   16.866   76.407   28.957   37.697   20.749   75.533   17.120   53.592   15.809 21.94115 23.30252 
1 1 1  -27   23    1 o   92.814   13.657  106.695   28.190  106.695   28.190   0.0000   0.0000   92.814   13.657  ?   ?  0.000000 13.65677 
1 1 1  -27   23    2 o   52.716   10.718   34.192   12.511   61.744   21.243   19.559   15.481   70.144   13.702   40.943   13.863 29.20191 19.49147 
1 1 1  -27   23    3 o   42.165   11.242   22.053   11.065  -6.8235   21.560   32.379   12.892   31.771   14.258   51.062   11.312 -19.29089 18.19969 
1 1 1  -27   23    4 o   65.477   9.7400   51.896   14.175   33.152   25.327   60.447   17.105   51.666   17.726   70.297   10.973 -18.63157 20.84763 
1 1 1  -27   23    5 o   70.506   10.352   60.566   16.234   67.073   29.454   57.727   19.456   70.581   18.114   67.705   13.008 2.875732 22.30070 
1 1 1  -27   23    6 o   34.773   11.712   14.041   11.051   18.124   19.116   11.991   13.544   41.041   15.245   34.451   12.825 6.590748 19.92184 
1 1 1  -27   23    7 o   44.620   11.727   25.102   12.151   9.5572   20.537   33.474   15.072   37.203   15.201   51.209   12.859 -14.00630 19.90979 
1 1 1  -27   23    8 f   70.696   9.4768   60.531   14.972   69.621   23.445   54.271   19.457   73.560   14.419   65.193   13.465 8.366364 19.72802 
1 1 1  -27   24    1 o   94.928   14.592  113.034   30.740  113.034   30.740   0.0000   0.0000   94.928   14.592  ?   ?  0.000000 14.59219 
1 1 1  -27   24    2 o   30.822   13.246   0.7616   16.856   0.7616   16.856   0.0000   0.0000   30.822   13.246  ?   ?  0.000000 13.24626 
1 1 1  -27   24    3 o   66.346   18.019   59.001   28.108   59.001   28.108   0.0000   0.0000   66.346   18.019  ?   ?  0.000000 18.01884 
1 1 1  -27   24    4 o   28.565   11.470   5.4308   11.463   63.954   21.904 -16.6412   13.452   70.837   13.985   20.975   10.013 49.86108 17.20015 
1 1 1  -27   24    5 o   69.472   9.8546   58.661   15.255   50.421   26.457   62.764   18.671   61.185   17.797   71.041   11.884 -9.855515 21.40032 
1 1 1  -27   24    6 o   37.079   11.504   16.791   10.794   27.510   17.486   10.192   13.720   46.600   14.669   33.309   12.792 13.29132 19.46348 
1 1 1  -27   24    7 o   47.401   10.916   28.111   11.617   41.678   19.467   20.608   14.478   56.537   14.836   41.060   13.391 15.47684 19.98597 
1 1 1  -27   25    2 o  102.919   13.785  132.686   31.706  132.686   31.706   0.0000   0.0000  102.919   13.785  ?   ?  0.000000 13.78459 
1 1 1  -27   25    3 o   71.917   15.584   67.443   24.949   67.443   24.949   0.0000   0.0000   71.917   15.584  ?   ?  0.000000 15.58356 
1 1 1  -27   25    4 o   85.286   17.531   97.114   33.130   97.114   33.130   0.0000   0.0000   85.286   17.531  ?   ?  0.000000 17.53133 
1 1 1  -27   25    5 o   54.710   17.254   39.448   24.181   39.448   24.181   0.0000   0.0000   54.710   17.254  ?   ?  0.000000 17.25430 
1 1 1  -27   26    1 f   96.631   14.837  118.980   31.818  118.980   31.818   0.0000   0.0000   96.631   14.837  ?   ?  0.000000 14.83698 
1 1 1  -27   26    2 o   40.280   15.228   16.777   19.250   16.777   19.250   0.0000   0.0000   40.280   15.228  ?   ?  0.000000 15.22780 
1 1 1  -27   26    3 o   62.065   16.549   51.271   23.976   51.271   23.976   0.0000   0.0000   62.065   16.549  ?   ?  0.000000 16.54925 
1 1 1  -27   27    1 o   75.323   9.4820   68.554   16.011   95.544   24.952   49.665   20.875   87.429   12.831   61.721   14.920 25.70774 19.67848 
1 1 1  -27   27    2 o   61.626   11.184   47.130   15.219   60.719   25.027   39.157   19.171   67.698   16.319   54.837   14.876 12.86084 22.08144 
1 1 1  -26  -45    1 o   20.788   10.673   24.272   34.345   0.0000   0.0000   24.272   34.345  ?   ?    20.788   10.673 0.000000 10.67254 
1 1 1  -26  -45    2 o   18.139   9.2904 -12.2812   24.434   0.0000   0.0000 -12.2812   24.434  ?   ?    18.139   9.2904 0.000000 9.290421 
1 1 1  -26  -44    1 o   20.780   10.637   2.3429   31.587   0.0000   0.0000   2.3429   31.587  ?   ?    20.780   10.637 0.000000 10.63733 
1 1 1  -26  -44    2 o   21.320   10.926   19.027   34.311   0.0000   0.0000   19.027   34.311  ?   ?    21.320   10.926 0.000000 10.92624 
1 1 1  -26  -44    3 o   21.356   10.948   27.702   34.757   0.0000   0.0000   27.702   34.757  ?   ?    21.356   10.948 0.000000 10.94843 
1 1 1  -26  -43    1 o   25.713   12.960   45.246   35.412   0.0000   0.0000   45.246   35.412  ?   ?    25.713   12.960 0.000000 12.95969 
1 1 1  -26  -43    2 o   22.274   11.372   8.0408   34.035   0.0000   0.0000   8.0408   34.035  ?   ?    22.274   11.372 0.000000 11.37222 
1 1 1  -26  -43    3 o   23.172   11.798   30.255   34.612   0.0000   0.0000   30.255   34.612  ?   ?    23.172   11.798 0.000000 11.79807 
1 1 1  -26  -43    4 o   20.614   10.566  -2.3661   32.222   0.0000   0.0000  -2.3661   32.222  ?   ?    20.614   10.566 0.000000 10.56612 
1 1 1  -26  -42    1 o   28.923   12.124   20.612   13.535   0.0000   0.0000   20.612   13.535  ?   ?    28.923   12.124 0.000000 12.12435 
1 1 1  -26  -42    2 o   21.659   10.109   4.9216   12.361   0.0000   0.0000   4.9216   12.361  ?   ?    21.659   10.109 0.000000 10.10929 
1 1 1  -26  -42    3 o   25.332   12.770   28.202   34.488   0.0000   0.0000   28.202   34.488  ?   ?    25.332   12.770 0.000000 12.77026 
1 1 1  -26  -42    4 o   27.969   14.011   75.491   38.268   0.0000   0.0000   75.491   38.268  ?   ?    27.969   14.011 0.000000 14.01060 
1 1 1  -26  -42    5 o   22.835   11.598   16.291   31.956   0.0000   0.0000   16.291   31.956  ?   ?    22.835   11.598 0.000000 11.59754 
1 1 1  -26  -41    1 f   27.733   12.280   16.646   15.449   0.0000   0.0000   16.646   15.449  ?   ?    27.733   12.280 0.000000 12.28000 
1 1 1  -26  -41    2 o   24.308   11.277   8.2522   15.019   0.0000   0.0000   8.2522   15.019  ?   ?    24.308   11.277 0.000000 11.27659 
1 1 1  -26  -41    3 o   34.061   12.133   25.518   11.934   0.0000   0.0000   25.518   11.934  ?   ?    34.061   12.133 0.000000 12.13338 
1 1 1  -26  -41    4 o   28.616   14.144   44.258   34.013   0.0000   0.0000   44.258   34.013  ?   ?    28.616   14.144 0.000000 14.14411 
1 1 1  -26  -41    5 o   22.584   11.448  -7.8820   30.143   0.0000   0.0000  -7.8820   30.143  ?   ?    22.584   11.448 0.000000 11.44815 
1 1 1  -26  -41    6 o   25.135   12.656   28.660   33.332   0.0000   0.0000   28.660   33.332  ?   ?    25.135   12.656 0.000000 12.65611 
1 1 1  -26  -40    1 o   24.425   11.292   5.2447   14.863   0.0000   0.0000   5.2447   14.863  ?   ?    24.425   11.292 0.000000 11.29164 
1 1 1  -26  -40    2 o   16.774   8.1956 -10.7346   10.404   0.0000   0.0000 -10.7346   10.404  ?   ?    16.774   8.1956 0.000000 8.195576 
1 1 1  -26  -40    3 o   20.458   9.3144   1.9423   9.6019   0.0000   0.0000   1.9423   9.6019  ?   ?    20.458   9.3144 0.000000 9.314396 
1 1 1  -26  -40    4 o   32.751   12.700   24.713   13.617   0.0000   0.0000   24.713   13.617  ?   ?    32.751   12.700 0.000000 12.69958 
1 1 1  -26  -40    5 o   17.875   8.6840  -7.6036   11.226   0.0000   0.0000  -7.6036   11.226  ?   ?    17.875   8.6840 0.000000 8.683975 
1 1 1  -26  -40    6 o   30.061   14.779   53.289   35.492   0.0000   0.0000   53.289   35.492  ?   ?    30.061   14.779 0.000000 14.77923 
1 1 1  -26  -40    7 o   19.462   9.9419 -40.7209   26.314   0.0000   0.0000 -40.7209   26.314  ?   ?    19.462   9.9419 0.000000 9.941857 
1 1 1  -26  -39    1 o   37.715   13.560   28.656   14.941   0.0000   0.0000   28.656   14.941  ?   ?    37.715   13.560 0.000000 13.56000 
1 1 1  -26  -39    2 o   28.160   11.761   12.992   12.664   0.0000   0.0000   12.992   12.664  ?   ?    28.160   11.761 0.000000 11.76070 
1 1 1  -26  -39    3 o   22.642   10.032   4.4284   10.325   0.0000   0.0000   4.4284   10.325  ?   ?    22.642   10.032 0.000000 10.03184 
1 1 1  -26  -39    4 o   34.165   12.846   24.738   13.658   0.0000   0.0000   24.738   13.658  ?   ?    34.165   12.846 0.000000 12.84628 
1 1 1  -26  -39    5 o   17.161   8.2775  -7.3077   9.7456   0.0000   0.0000  -7.3077   9.7456  ?   ?    17.161   8.2775 0.000000 8.277491 
1 1 1  -26  -39    6 o   24.268   10.974   7.7933   13.053   0.0000   0.0000   7.7933   13.053  ?   ?    24.268   10.974 0.000000 10.97367 
1 1 1  -26  -39    7 o   30.450   14.864   43.851   34.001   0.0000   0.0000   43.851   34.001  ?   ?    30.450   14.864 0.000000 14.86386 
1 1 1  -26  -39    8 o   31.955   15.232   53.655   30.898   0.0000   0.0000   53.655   30.898  ?   ?    31.955   15.232 0.000000 15.23191 
1 1 1  -26  -38    1 o   19.009   8.9990  -6.4629   10.426   0.0000   0.0000  -6.4629   10.426  ?   ?    19.009   8.9990 0.000000 8.999038 
1 1 1  -26  -38    2 o   30.857   12.116   15.602   12.520   0.0000   0.0000   15.602   12.520  ?   ?    30.857   12.116 0.000000 12.11570 
1 1 1  -26  -38    3 o   44.382   12.136   33.616   12.701   0.0000   0.0000   33.616   12.701  ?   ?    44.382   12.136 0.000000 12.13642 
1 1 1  -26  -38    4 o   46.544   13.340   40.687   14.966   0.0000   0.0000   40.687   14.966  ?   ?    46.544   13.340 0.000000 13.33969 
1 1 1  -26  -38    5 o   27.339   11.440   11.878   12.017   0.0000   0.0000   11.878   12.017  ?   ?    27.339   11.440 0.000000 11.44000 
1 1 1  -26  -38    6 o   44.100   19.595  107.707   39.673   0.0000   0.0000  107.707   39.673  ?   ?    44.100   19.595 0.000000 19.59476 
1 1 1  -26  -38    7 o   39.540   13.539   34.464   14.773   0.0000   0.0000   34.464   14.773  ?   ?    39.540   13.539 0.000000 13.53886 
1 1 1  -26  -38    8 o   31.606   15.337   45.538   34.753   0.0000   0.0000   45.538   34.753  ?   ?    31.606   15.337 0.000000 15.33695 
1 1 1  -26  -38    9 o   33.254   16.045   65.276   36.684   0.0000   0.0000   65.276   36.684  ?   ?    33.254   16.045 0.000000 16.04454 
1 1 1  -26  -37    1 o   41.049   12.348   26.837   12.562   0.0000   0.0000   26.837   12.562  ?   ?    41.049   12.348 0.000000 12.34788 
1 1 1  -26  -37    2 o   20.914   9.6502  -3.0106   10.782   0.0000   0.0000  -3.0106   10.782  ?   ?    20.914   9.6502 0.000000 9.650169 
1 1 1  -26  -37    3 o   33.310   12.440   18.175   12.763   0.0000   0.0000   18.175   12.763  ?   ?    33.310   12.440 0.000000 12.43999 
1 1 1  -26  -37    4 f   21.302   9.6139   0.2630   9.9613   0.0000   0.0000   0.2630   9.9613  ?   ?    21.302   9.6139 0.000000 9.613888 
1 1 1  -26  -37    5 o   33.150   15.644   23.887   31.041   0.0000   0.0000   23.887   31.041  ?   ?    33.150   15.644 0.000000 15.64396 
1 1 1  -26  -37    6 o   56.379   12.639   54.776   15.931   0.0000   0.0000   54.776   15.931  ?   ?    56.379   12.639 0.000000 12.63889 
1 1 1  -26  -37    7 o   30.130   12.311   16.615   13.473   0.0000   0.0000   16.615   13.473  ?   ?    30.130   12.311 0.000000 12.31148 
1 1 1  -26  -37    8 o   22.808   10.472   2.6210   12.477   0.0000   0.0000   2.6210   12.477  ?   ?    22.808   10.472 0.000000 10.47194 
1 1 1  -26  -37    9 o   31.731   15.427   40.813   35.607   0.0000   0.0000   40.813   35.607  ?   ?    31.731   15.427 0.000000 15.42680 
1 1 1  -26  -37   10 o   36.318   17.199   78.969   38.140   0.0000   0.0000   78.969   38.140  ?   ?    36.318   17.199 0.000000 17.19906 
1 1 1  -26  -36    1 o   33.983   11.150   16.581   10.030   0.0000   0.0000   16.581   10.030  ?   ?    33.983   11.150 0.000000 11.14998 
1 1 1  -26  -36    2 o   43.093   18.181   41.086   30.747   0.0000   0.0000   41.086   30.747  ?   ?    43.093   18.181 0.000000 18.18147 
1 1 1  -26  -36    3 f   53.619   13.030   45.525   15.858   0.0000   0.0000   45.525   15.858  ?   ?    53.619   13.030 0.000000 13.03042 
1 1 1  -26  -36    5 o   36.669   12.181   21.959   11.958   0.0000   0.0000   21.959   11.958  ?   ?    36.669   12.181 0.000000 12.18073 
1 1 1  -26  -36    6 o   19.810   8.9582  -0.6869   8.7000   0.0000   0.0000  -0.6869   8.7000  ?   ?    19.810   8.9582 0.000000 8.958205 
1 1 1  -26  -36    7 f   20.872   9.6934  -2.5028   11.144   0.0000   0.0000  -2.5028   11.144  ?   ?    20.872   9.6934 0.000000 9.693372 
1 1 1  -26  -36    8 o   28.343   11.896   12.402   13.053   0.0000   0.0000   12.402   13.053  ?   ?    28.343   11.896 0.000000 11.89577 
1 1 1  -26  -36    9 o   29.370   12.025   15.132   12.886   0.0000   0.0000   15.132   12.886  ?   ?    29.370   12.025 0.000000 12.02523 
1 1 1  -26  -36   10 o   35.341   16.731   56.477   36.033   0.0000   0.0000   56.477   36.033  ?   ?    35.341   16.731 0.000000 16.73062 
1 1 1  -26  -36   11 o   18.743   9.5802 -60.9851   24.751   0.0000   0.0000 -60.9851   24.751  ?   ?    18.743   9.5802 0.000000 9.580205 
1 1 1  -26  -35    1 o   36.023   12.016   18.398   11.634   0.0000   0.0000   18.398   11.634  ?   ?    36.023   12.016 0.000000 12.01601 
1 1 1  -26  -35    2 o   31.328   11.461   13.013   10.736   0.0000   0.0000   13.013   10.736  ?   ?    31.328   11.461 0.000000 11.46131 
1 1 1  -26  -35    4 o   29.528   11.973   10.377   12.626   0.0000   0.0000   10.377   12.626  ?   ?    29.528   11.973 0.000000 11.97287 
1 1 1  -26  -35    5 o   36.609   12.769   21.166   13.165   0.0000   0.0000   21.166   13.165  ?   ?    36.609   12.769 0.000000 12.76920 
1 1 1  -26  -35    6 o   21.622   9.7249  -0.3540   10.094   0.0000   0.0000  -0.3540   10.094  ?   ?    21.622   9.7249 0.000000 9.724899 
1 1 1  -26  -35    7 o   30.767   11.250   14.176   10.342   0.0000   0.0000   14.176   10.342  ?   ?    30.767   11.250 0.000000 11.24986 
1 1 1  -26  -35    8 o   15.467   7.4149  -7.7118   7.5501   0.0000   0.0000  -7.7118   7.5501  ?   ?    15.467   7.4149 0.000000 7.414866 
1 1 1  -26  -35    9 o   20.546   9.4396  -1.3785   10.162   0.0000   0.0000  -1.3785   10.162  ?   ?    20.546   9.4396 0.000000 9.439615 
1 1 1  -26  -35   10 o   19.620   9.0955  -2.1891   9.7449   0.0000   0.0000  -2.1891   9.7449  ?   ?    19.620   9.0955 0.000000 9.095489 
1 1 1  -26  -35   11 o   35.193   16.133   41.299   29.456   0.0000   0.0000   41.299   29.456  ?   ?    35.193   16.133 0.000000 16.13292 
1 1 1  -26  -35   12 o   35.473   16.772   57.402   35.990   0.0000   0.0000   57.402   35.990  ?   ?    35.473   16.772 0.000000 16.77178 
1 1 1  -26  -34    1 o   37.474   15.714   15.997   22.747   0.0000   0.0000   15.997   22.747  ?   ?    37.474   15.714 0.000000 15.71387 
1 1 1  -26  -34    3 f   23.394   9.9540   2.6051   9.3474   0.0000   0.0000   2.6051   9.3474  ?   ?    23.394   9.9540 0.000000 9.954032 
1 1 1  -26  -34    4 o   23.432   10.065   2.3665   9.7225   0.0000   0.0000   2.3665   9.7225  ?   ?    23.432   10.065 0.000000 10.06509 
1 1 1  -26  -34    5 o   23.847   10.600   0.4324   11.623   0.0000   0.0000   0.4324   11.623  ?   ?    23.847   10.600 0.000000 10.60023 
1 1 1  -26  -34    6 o   25.829   11.054   4.7499   11.648   0.0000   0.0000   4.7499   11.648  ?   ?    25.829   11.054 0.000000 11.05413 
1 1 1  -26  -34    7 o   30.973   11.843   13.364   11.726   0.0000   0.0000   13.364   11.726  ?   ?    30.973   11.843 0.000000 11.84320 
1 1 1  -26  -34    8 o   30.960   11.866   13.892   11.790   0.0000   0.0000   13.892   11.790  ?   ?    30.960   11.866 0.000000 11.86606 
1 1 1  -26  -34    9 o   58.812   11.520   52.799   14.976   0.0000   0.0000   52.799   14.976  ?   ?    58.812   11.520 0.000000 11.52002 
1 1 1  -26  -34   10 o   31.371   12.358   16.005   13.062   0.0000   0.0000   16.005   13.062  ?   ?    31.371   12.358 0.000000 12.35765 
1 1 1  -26  -34   11 o   20.552   9.7350  -5.4311   12.232   0.0000   0.0000  -5.4311   12.232  ?   ?    20.552   9.7350 0.000000 9.735041 
1 1 1  -26  -34   12 o   25.490   12.715 -17.9191   30.057   0.0000   0.0000 -17.9191   30.057  ?   ?    25.490   12.715 0.000000 12.71491 
1 1 1  -26  -34   13 o   31.589   15.257   28.051   33.394   0.0000   0.0000   28.051   33.394  ?   ?    31.589   15.257 0.000000 15.25747 
1 1 1  -26  -33    2 o   58.292   18.432   56.614   27.577   0.0000   0.0000   56.614   27.577  ?   ?    58.292   18.432 0.000000 18.43164 
1 1 1  -26  -33    3 o   23.595   10.628  -2.5565   12.107   0.0000   0.0000  -2.5565   12.107  ?   ?    23.595   10.628 0.000000 10.62822 
1 1 1  -26  -33    4 o   40.453   11.473   22.727   11.129   0.0000   0.0000   22.727   11.129  ?   ?    40.453   11.473 0.000000 11.47347 
1 1 1  -26  -33    5 o   51.162   11.291   36.338   12.887   0.0000   0.0000   36.338   12.887  ?   ?    51.162   11.291 0.000000 11.29068 
1 1 1  -26  -33    6 o   26.501   11.350   4.3261   12.296   0.0000   0.0000   4.3261   12.296  ?   ?    26.501   11.350 0.000000 11.34997 
1 1 1  -26  -33    7 o   22.035   10.067  -3.0470   11.341   0.0000   0.0000  -3.0470   11.341  ?   ?    22.035   10.067 0.000000 10.06686 
1 1 1  -26  -33    8 o   28.635   11.665   9.2723   12.051   0.0000   0.0000   9.2723   12.051  ?   ?    28.635   11.665 0.000000 11.66525 
1 1 1  -26  -33    9 o   28.237   10.930   10.219   10.073   0.0000   0.0000   10.219   10.073  ?   ?    28.237   10.930 0.000000 10.92982 
1 1 1  -26  -33   10 o   29.897   11.101   12.849   10.134   0.0000   0.0000   12.849   10.134  ?   ?    29.897   11.101 0.000000 11.10077 
1 1 1  -26  -33   11 o   25.968   11.093   6.8819   11.690   0.0000   0.0000   6.8819   11.690  ?   ?    25.968   11.093 0.000000 11.09274 
1 1 1  -26  -33   12 o   21.888   10.139  -1.7684   12.074   0.0000   0.0000  -1.7684   12.074  ?   ?    21.888   10.139 0.000000 10.13921 
1 1 1  -26  -33   13 o   27.233   13.434  -7.3565   30.177   0.0000   0.0000  -7.3565   30.177  ?   ?    27.233   13.434 0.000000 13.43450 
1 1 1  -26  -33   14 o   34.794   16.449   43.061   34.597   0.0000   0.0000   43.061   34.597  ?   ?    34.794   16.449 0.000000 16.44864 
1 1 1  -26  -32    1 o   37.636   12.562   18.171   12.716   0.0000   0.0000   18.171   12.716  ?   ?    37.636   12.562 0.000000 12.56241 
1 1 1  -26  -32    2 o   93.052   16.579  125.221   34.069   0.0000   0.0000  125.221   34.069  ?   ?    93.052   16.579 0.000000 16.57876 
1 1 1  -26  -32    3 o   29.398   13.561  -7.4207   21.272   0.0000   0.0000  -7.4207   21.272  ?   ?    29.398   13.561 0.000000 13.56127 
1 1 1  -26  -32    4 o   44.190   13.586   27.741   15.096   0.0000   0.0000   27.741   15.096  ?   ?    44.190   13.586 0.000000 13.58599 
1 1 1  -26  -32    5 o   67.420   9.3683   58.225   14.089   0.0000   0.0000   58.225   14.089  ?   ?    67.420   9.3683 0.000000 9.368303 
1 1 1  -26  -32    6 o   69.497   10.387   63.919   16.042   0.0000   0.0000   63.919   16.042  ?   ?    69.497   10.387 0.000000 10.38713 
1 1 1  -26  -32    7 o   31.518   12.447   11.694   13.281   0.0000   0.0000   11.694   13.281  ?   ?    31.518   12.447 0.000000 12.44693 
1 1 1  -26  -32    8 o   48.870   12.204   34.858   13.630   0.0000   0.0000   34.858   13.630  ?   ?    48.870   12.204 0.000000 12.20366 
1 1 1  -26  -32    9 o   44.456   12.489   29.943   13.251   0.0000   0.0000   29.943   13.251  ?   ?    44.456   12.489 0.000000 12.48890 
1 1 1  -26  -32   10 o   26.242   11.117   5.7952   11.573   0.0000   0.0000   5.7952   11.573  ?   ?    26.242   11.117 0.000000 11.11713 
1 1 1  -26  -32   11 o   40.448   12.009   25.606   11.942   0.0000   0.0000   25.606   11.942  ?   ?    40.448   12.009 0.000000 12.00898 
1 1 1  -26  -32   12 o   31.766   12.007   15.599   11.967   0.0000   0.0000   15.599   11.967  ?   ?    31.766   12.007 0.000000 12.00689 
1 1 1  -26  -32   13 o   33.010   12.795   18.663   13.819   0.0000   0.0000   18.663   13.819  ?   ?    33.010   12.795 0.000000 12.79514 
1 1 1  -26  -32   14 o   39.743   18.051   57.892   35.792   0.0000   0.0000   57.892   35.792  ?   ?    39.743   18.051 0.000000 18.05094 
1 1 1  -26  -32   15 o   24.512   12.238 -22.5950   28.103   0.0000   0.0000 -22.5950   28.103  ?   ?    24.512   12.238 0.000000 12.23775 
1 1 1  -26  -31    1 o   30.458   11.898   8.3899   12.024   0.0000   0.0000   8.3899   12.024  ?   ?    30.458   11.898 0.000000 11.89849 
1 1 1  -26  -31    2 o   41.798   16.503   19.604   23.344   0.0000   0.0000   19.604   23.344  ?   ?    41.798   16.503 0.000000 16.50334 
1 1 1  -26  -31    3 o   33.633   14.777   2.4023   21.962   0.0000   0.0000   2.4023   21.962  ?   ?    33.633   14.777 0.000000 14.77696 
1 1 1  -26  -31    4 o   44.668   17.168   26.990   24.726   0.0000   0.0000   26.990   24.726  ?   ?    44.668   17.168 0.000000 17.16784 
1 1 1  -26  -31    5 f   78.147   8.7831   76.105   15.463   0.0000   0.0000   76.105   15.463  ?   ?    78.147   8.7831 0.000000 8.783070 
1 1 1  -26  -31    6 o   76.310   9.3674   73.922   16.044   0.0000   0.0000   73.922   16.044  ?   ?    76.310   9.3674 0.000000 9.367435 
1 1 1  -26  -31    7 o   47.199   12.383   31.329   13.563   0.0000   0.0000   31.329   13.563  ?   ?    47.199   12.383 0.000000 12.38278 
1 1 1  -26  -31    8 o   29.292   12.063   7.8088   13.063   0.0000   0.0000   7.8088   13.063  ?   ?    29.292   12.063 0.000000 12.06269 
1 1 1  -26  -31    9 o   77.452   11.291   82.481   19.458   0.0000   0.0000   82.481   19.458  ?   ?    77.452   11.291 0.000000 11.29061 
1 1 1  -26  -31   10 o   15.529   7.4984 -10.5948   8.0522   0.0000   0.0000 -10.5948   8.0522  ?   ?    15.529   7.4984 0.000000 7.498449 
1 1 1  -26  -31   11 o   27.126   11.217   7.2346   11.359   0.0000   0.0000   7.2346   11.359  ?   ?    27.126   11.217 0.000000 11.21720 
1 1 1  -26  -31   12 o   87.046   8.9739  101.604   17.651   0.0000   0.0000  101.604   17.651  ?   ?    87.046   8.9739 0.000000 8.973927 
1 1 1  -26  -31   13 o   28.765   14.027 -11.0239   30.049   0.0000   0.0000 -11.0239   30.049  ?   ?    28.765   14.027 0.000000 14.02654 
1 1 1  -26  -31   14 o   32.008   11.847   16.342   11.526   0.0000   0.0000   16.342   11.526  ?   ?    32.008   11.847 0.000000 11.84682 
1 1 1  -26  -31   15 o   29.991   14.538   5.2657   31.019   0.0000   0.0000   5.2657   31.019  ?   ?    29.991   14.538 0.000000 14.53838 
1 1 1  -26  -31   16 o   32.717   15.625   24.848   32.840   0.0000   0.0000   24.848   32.840  ?   ?    32.717   15.625 0.000000 15.62508 
1 1 1  -26  -30    1 o   95.972   8.7729  110.870   19.088   0.0000   0.0000  110.870   19.088  ?   ?    95.972   8.7729 0.000000 8.772870 
1 1 1  -26  -30    2 o   56.220   10.730   39.796   13.324   0.0000   0.0000   39.796   13.324  ?   ?    56.220   10.730 0.000000 10.72963 
1 1 1  -26  -30    3 o   36.439   12.162   16.367   11.919   0.0000   0.0000   16.367   11.919  ?   ?    36.439   12.162 0.000000 12.16224 
1 1 1  -26  -30    4 o   57.674   18.306   49.288   27.180   0.0000   0.0000   49.288   27.180  ?   ?    57.674   18.306 0.000000 18.30624 
1 1 1  -26  -30    5 o   26.138   12.036  -8.1254   16.652   0.0000   0.0000  -8.1254   16.652  ?   ?    26.138   12.036 0.000000 12.03609 
1 1 1  -26  -30    6 o   57.821   17.055   50.673   24.149   0.0000   0.0000   50.673   24.149  ?   ?    57.821   17.055 0.000000 17.05476 
1 1 1  -26  -30    7 o   84.752   8.5500   89.199   16.385   0.0000   0.0000   89.199   16.385  ?   ?    84.752   8.5500 0.000000 8.550000 
1 1 1  -26  -30    8 o   41.813   12.518   24.371   12.933   0.0000   0.0000   24.371   12.933  ?   ?    41.813   12.518 0.000000 12.51764 
1 1 1  -26  -30   10 o   42.931   13.448   27.550   14.713   0.0000   0.0000   27.550   14.713  ?   ?    42.931   13.448 0.000000 13.44775 
1 1 1  -26  -30   11 o   19.578   8.8866  -2.7196   8.6586   0.0000   0.0000  -2.7196   8.6586  ?   ?    19.578   8.8866 0.000000 8.886573 
1 1 1  -26  -30   12 o   44.832   18.950   43.905   33.503   0.0000   0.0000   43.905   33.503  ?   ?    44.832   18.950 0.000000 18.95018 
1 1 1  -26  -30   13 o   72.625   10.072   73.022   16.318   0.0000   0.0000   73.022   16.318  ?   ?    72.625   10.072 0.000000 10.07170 
1 1 1  -26  -30   14 o   26.616   13.097 -22.0619   28.088   0.0000   0.0000 -22.0619   28.088  ?   ?    26.616   13.097 0.000000 13.09745 
1 1 1  -26  -30   15 o   17.257   8.4164 -13.8633   10.834   0.0000   0.0000 -13.8633   10.834  ?   ?    17.257   8.4164 0.000000 8.416434 
1 1 1  -26  -30   16 o   33.077   15.717   20.055   32.373   0.0000   0.0000   20.055   32.373  ?   ?    33.077   15.717 0.000000 15.71685 
1 1 1  -26  -30   17 o   31.187   15.012   14.088   31.663   0.0000   0.0000   14.088   31.663  ?   ?    31.187   15.012 0.000000 15.01162 
1 1 1  -26  -29    1 o   22.805   10.421  -6.8881   12.158   0.0000   0.0000  -6.8881   12.158  ?   ?    22.805   10.421 0.000000 10.42053 
1 1 1  -26  -29    2 o   54.163   12.403   37.478   15.068   0.0000   0.0000   37.478   15.068  ?   ?    54.163   12.403 0.000000 12.40308 
1 1 1  -26  -29    3 o   37.948   12.041   17.848   11.760   0.0000   0.0000   17.848   11.760  ?   ?    37.948   12.041 0.000000 12.04110 
1 1 1  -26  -29    4 o   92.364   8.9893  103.431   18.793   0.0000   0.0000  103.431   18.793  ?   ?    92.364   8.9893 0.000000 8.989300 
1 1 1  -26  -29    5 o   38.485   15.195   15.019   19.788   0.0000   0.0000   15.019   19.788  ?   ?    38.485   15.195 0.000000 15.19466 
1 1 1  -26  -29    6 o   43.741   16.978   23.448   24.356   0.0000   0.0000   23.448   24.356  ?   ?    43.741   16.978 0.000000 16.97778 
1 1 1  -26  -29    7 o   26.905   10.748   5.8905   10.011   0.0000   0.0000   5.8905   10.011  ?   ?    26.905   10.748 0.000000 10.74753 
1 1 1  -26  -29    8 o   56.941   11.151   42.640   14.034   0.0000   0.0000   42.640   14.034  ?   ?    56.941   11.151 0.000000 11.15067 
1 1 1  -26  -29    9 o   94.120   8.7001  110.531   18.560   0.0000   0.0000  110.531   18.560  ?   ?    94.120   8.7001 0.000000 8.700147 
1 1 1  -26  -29   10 o   86.053   10.152   96.330   19.643   0.0000   0.0000   96.330   19.643  ?   ?    86.053   10.152 0.000000 10.15243 
1 1 1  -26  -29   11 o   16.768   8.1754 -15.7803   10.199   0.0000   0.0000 -15.7803   10.199  ?   ?    16.768   8.1754 0.000000 8.175365 
1 1 1  -26  -29   12 o   32.355   11.950   13.857   11.716   0.0000   0.0000   13.857   11.716  ?   ?    32.355   11.950 0.000000 11.95001 
1 1 1  -26  -29   13 o   39.444   11.996   23.026   11.810   0.0000   0.0000   23.026   11.810  ?   ?    39.444   11.996 0.000000 11.99562 
1 1 1  -26  -29   14 o   31.905   12.151   14.334   12.313   0.0000   0.0000   14.334   12.313  ?   ?    31.905   12.151 0.000000 12.15143 
1 1 1  -26  -29   15 o   60.074   11.405   53.416   15.132   0.0000   0.0000   53.416   15.132  ?   ?    60.074   11.405 0.000000 11.40476 
1 1 1  -26  -29   16 o   55.004   11.336   45.909   13.819   0.0000   0.0000   45.909   13.819  ?   ?    55.004   11.336 0.000000 11.33630 
1 1 1  -26  -29   17 o   33.395   15.833   20.135   32.499   0.0000   0.0000   20.135   32.499  ?   ?    33.395   15.833 0.000000 15.83282 
1 1 1  -26  -29   18 o   33.575   15.935   25.045   33.091   0.0000   0.0000   25.045   33.091  ?   ?    33.575   15.935 0.000000 15.93513 
1 1 1  -26  -28    1 o  106.826   8.8173  135.642   21.401   0.0000   0.0000  135.642   21.401  ?   ?   106.826   8.8173 0.000000 8.817318 
1 1 1  -26  -28    2 o   95.454   9.1507  109.075   19.779   0.0000   0.0000  109.075   19.779  ?   ?    95.454   9.1507 0.000000 9.150741 
1 1 1  -26  -28    3 o   76.809   9.9145   71.706   17.051   0.0000   0.0000   71.706   17.051  ?   ?    76.809   9.9145 0.000000 9.914464 
1 1 1  -26  -28    4 o   28.984   11.975   4.3464   12.932   0.0000   0.0000   4.3464   12.932  ?   ?    28.984   11.975 0.000000 11.97547 
1 1 1  -26  -28    5 o   18.427   8.7782 -12.2206   10.231   0.0000   0.0000 -12.2206   10.231  ?   ?    18.427   8.7782 0.000000 8.778216 
1 1 1  -26  -28    6 o  101.247   15.748  137.771   35.363   0.0000   0.0000  137.771   35.363  ?   ?   101.247   15.748 0.000000 15.74766 
1 1 1  -26  -28    7 o   81.949   17.466   95.903   31.809   0.0000   0.0000   95.903   31.809  ?   ?    81.949   17.466 0.000000 17.46642 
1 1 1  -26  -28    8 f  105.340   10.505  139.756   25.031   0.0000   0.0000  139.756   25.031  ?   ?   105.340   10.505 0.000000 10.50548 
1 1 1  -26  -28    9 f  178.979   8.2109  390.878   33.600   0.0000   0.0000  390.878   33.600  ?   ?   178.979   8.2109 0.000000 8.210915 
1 1 1  -26  -28   10 o   68.707   9.8672   60.388   15.096   0.0000   0.0000   60.388   15.096  ?   ?    68.707   9.8672 0.000000 9.867161 
1 1 1  -26  -28   11 o   42.150   13.329   25.355   14.421   0.0000   0.0000   25.355   14.421  ?   ?    42.150   13.329 0.000000 13.32892 
1 1 1  -26  -28   12 o   29.909   11.573   10.111   11.289   0.0000   0.0000   10.111   11.289  ?   ?    29.909   11.573 0.000000 11.57253 
1 1 1  -26  -28   13 o   30.930   11.968   11.600   12.074   0.0000   0.0000   11.600   12.074  ?   ?    30.930   11.968 0.000000 11.96795 
1 1 1  -26  -28   14 o   35.504   16.379   9.5750   31.036   0.0000   0.0000   9.5750   31.036  ?   ?    35.504   16.379 0.000000 16.37892 
1 1 1  -26  -28   15 o   20.044   9.3639  -5.8993   10.645   0.0000   0.0000  -5.8993   10.645  ?   ?    20.044   9.3639 0.000000 9.363923 
1 1 1  -26  -28   16 o   49.270   10.928   35.555   12.020   0.0000   0.0000   35.555   12.020  ?   ?    49.270   10.928 0.000000 10.92802 
1 1 1  -26  -28   17 o   26.671   10.830   8.5855   10.349   0.0000   0.0000   8.5855   10.349  ?   ?    26.671   10.830 0.000000 10.83046 
1 1 1  -26  -28   18 o   28.936   14.081  -4.2633   29.859   0.0000   0.0000  -4.2633   29.859  ?   ?    28.936   14.081 0.000000 14.08117 
1 1 1  -26  -27    1 o   58.620   10.868   42.134   14.067   0.0000   0.0000   42.134   14.067  ?   ?    58.620   10.868 0.000000 10.86790 
1 1 1  -26  -27    2 o   61.495   11.115   46.498   15.093   0.0000   0.0000   46.498   15.093  ?   ?    61.495   11.115 0.000000 11.11535 
1 1 1  -26  -27    3 o   95.411   8.7717  108.366   18.971   0.0000   0.0000  108.366   18.971  ?   ?    95.411   8.7717 0.000000 8.771691 
1 1 1  -26  -27    4 o  190.013   8.2459  426.884   35.833   0.0000   0.0000  426.884   35.833  ?   ?   190.013   8.2459 0.000000 8.245944 
1 1 1  -26  -27    5 f  169.594   8.2533  341.194   31.991   0.0000   0.0000  341.194   31.991  ?   ?   169.594   8.2533 0.000000 8.253276 
1 1 1  -26  -27    6 o   68.306   9.7352   57.136   14.813   0.0000   0.0000   57.136   14.813  ?   ?    68.306   9.7352 0.000000 9.735163 
1 1 1  -26  -27    7 o   71.587   17.766   72.251   29.017   0.0000   0.0000   72.251   29.017  ?   ?    71.587   17.766 0.000000 17.76568 
1 1 1  -26  -27    8 o   66.429   18.139   64.365   28.394   0.0000   0.0000   64.365   28.394  ?   ?    66.429   18.139 0.000000 18.13864 
1 1 1  -26  -27    9 o   26.495   11.158   3.0194   11.547   0.0000   0.0000   3.0194   11.547  ?   ?    26.495   11.158 0.000000 11.15813 
1 1 1  -26  -27   10 o   38.794   16.172   14.368   23.881   0.0000   0.0000   14.368   23.881  ?   ?    38.794   16.172 0.000000 16.17205 
1 1 1  -26  -27   11 o   34.379   12.252   14.797   12.170   0.0000   0.0000   14.797   12.170  ?   ?    34.379   12.252 0.000000 12.25222 
1 1 1  -26  -27   12 o   30.562   12.255   9.2106   13.068   0.0000   0.0000   9.2106   13.068  ?   ?    30.562   12.255 0.000000 12.25508 
1 1 1  -26  -27   13 o   27.894   11.676   5.7336   12.525   0.0000   0.0000   5.7336   12.525  ?   ?    27.894   11.676 0.000000 11.67615 
1 1 1  -26  -27   14 o   74.529   9.7125   73.064   16.200   0.0000   0.0000   73.064   16.200  ?   ?    74.529   9.7125 0.000000 9.712496 
1 1 1  -26  -27   15 o   36.274   12.290   19.228   12.169   0.0000   0.0000   19.228   12.169  ?   ?    36.274   12.290 0.000000 12.29016 
1 1 1  -26  -27   16 o   60.241   11.108   51.772   14.776   0.0000   0.0000   51.772   14.776  ?   ?    60.241   11.108 0.000000 11.10846 
1 1 1  -26  -27   17 o   19.688   8.8713  -1.2264   8.4435   0.0000   0.0000  -1.2264   8.4435  ?   ?    19.688   8.8713 0.000000 8.871266 
1 1 1  -26  -27   19 o   42.972   18.759   57.986   34.888   0.0000   0.0000   57.986   34.888  ?   ?    42.972   18.759 0.000000 18.75867 
1 1 1  -26  -27   20 o   49.273   20.450   91.729   37.945   0.0000   0.0000   91.729   37.945  ?   ?    49.273   20.450 0.000000 20.44987 
1 1 1  -26  -26    1 o  115.470   8.1099  156.647   21.331   0.0000   0.0000  156.647   21.331  ?   ?   115.470   8.1099 0.000000 8.109854 
1 1 1  -26  -26    2 o  118.976   8.1714  166.478   22.152   0.0000   0.0000  166.478   22.152  ?   ?   118.976   8.1714 0.000000 8.171361 
1 1 1  -26  -26    3 f  114.499   8.6825  154.958   22.620   0.0000   0.0000  154.958   22.620  ?   ?   114.499   8.6825 0.000000 8.682506 
1 1 1  -26  -26    4 o  140.087   8.4066  231.657   26.873   0.0000   0.0000  231.657   26.873  ?   ?   140.087   8.4066 0.000000 8.406631 
1 1 1  -26  -26    5 o   83.430   9.7099   83.872   18.224   0.0000   0.0000   83.872   18.224  ?   ?    83.430   9.7099 0.000000 9.709894 
1 1 1  -26  -26    6 o   23.164   10.619  -7.7040   12.762   0.0000   0.0000  -7.7040   12.762  ?   ?    23.164   10.619 0.000000 10.61876 
1 1 1  -26  -26    7 o   32.050   12.252   9.6937   12.548   0.0000   0.0000   9.6937   12.548  ?   ?    32.050   12.252 0.000000 12.25227 
1 1 1  -26  -26    8 o   38.700   16.025   11.020   23.227   0.0000   0.0000   11.020   23.227  ?   ?    38.700   16.025 0.000000 16.02523 
1 1 1  -26  -26    9 o   65.249   18.248   61.948   28.357   0.0000   0.0000   61.948   28.357  ?   ?    65.249   18.248 0.000000 18.24840 
1 1 1  -26  -26   10 o   36.658   11.432   17.177   10.645   0.0000   0.0000   17.177   10.645  ?   ?    36.658   11.432 0.000000 11.43188 
1 1 1  -26  -26   11 o   35.283   11.562   15.884   10.787   0.0000   0.0000   15.884   10.787  ?   ?    35.283   11.562 0.000000 11.56245 
1 1 1  -26  -26   12 o   31.571   12.452   10.074   13.275   0.0000   0.0000   10.074   13.275  ?   ?    31.571   12.452 0.000000 12.45156 
1 1 1  -26  -26   13 o  111.942   10.221  161.530   25.941   0.0000   0.0000  161.530   25.941  ?   ?   111.942   10.221 0.000000 10.22119 
1 1 1  -26  -26   14 o   34.161   12.725   15.048   13.338   0.0000   0.0000   15.048   13.338  ?   ?    34.161   12.725 0.000000 12.72516 
1 1 1  -26  -26   15 o   65.154   10.028   56.392   14.499   0.0000   0.0000   56.392   14.499  ?   ?    65.154   10.028 0.000000 10.02813 
1 1 1  -26  -26   16 o   23.299   10.029   2.3467   9.6912   0.0000   0.0000   2.3467   9.6912  ?   ?    23.299   10.029 0.000000 10.02885 
1 1 1  -26  -26   17 o   31.473   14.535   3.9772   24.543   0.0000   0.0000   3.9772   24.543  ?   ?    31.473   14.535 0.000000 14.53548 
1 1 1  -26  -26   18 o   33.619   12.014   17.168   11.709   0.0000   0.0000   17.168   11.709  ?   ?    33.619   12.014 0.000000 12.01402 
1 1 1  -26  -26   19 o   22.390   10.175  -0.6982   11.395   0.0000   0.0000  -0.6982   11.395  ?   ?    22.390   10.175 0.000000 10.17543 
1 1 1  -26  -26   20 o   25.711   12.488 -11.9204   23.179   0.0000   0.0000 -11.9204   23.179  ?   ?    25.711   12.488 0.000000 12.48757 
1 1 1  -26  -26   21 o   28.704   14.003  -2.2324   30.044   0.0000   0.0000  -2.2324   30.044  ?   ?    28.704   14.003 0.000000 14.00320 
1 1 1  -26  -25    1 f   52.616   17.715   33.328   25.281   33.328   25.281   0.0000   0.0000   52.616   17.715  ?   ?  0.000000 17.71489 
1 1 1  -26  -25    2 o  139.050   12.772  233.777   40.259   0.0000   0.0000  233.777   40.259  ?   ?   139.050   12.772 0.000000 12.77239 
1 1 1  -26  -25    3 o  102.754   8.6835  124.639   20.263   0.0000   0.0000  124.639   20.263  ?   ?   102.754   8.6835 0.000000 8.683457 
1 1 1  -26  -25    4 o   70.025   10.174   59.166   15.855   0.0000   0.0000   59.166   15.855  ?   ?    70.025   10.174 0.000000 10.17404 
1 1 1  -26  -25    5 o  111.798   8.5850  147.820   21.834   0.0000   0.0000  147.820   21.834  ?   ?   111.798   8.5850 0.000000 8.585035 
1 1 1  -26  -25    6 f  109.384   8.7209  142.097   21.687   0.0000   0.0000  142.097   21.687  ?   ?   109.384   8.7209 0.000000 8.720941 
1 1 1  -26  -25    7 o  100.786   8.8730  121.295   20.292   0.0000   0.0000  121.295   20.292  ?   ?   100.786   8.8730 0.000000 8.873031 
1 1 1  -26  -25    8 o   59.297   10.432   43.533   13.663   0.0000   0.0000   43.533   13.663  ?   ?    59.297   10.432 0.000000 10.43192 
1 1 1  -26  -25    9 o   81.687   17.071   91.340   30.936   0.0000   0.0000   91.340   30.936  ?   ?    81.687   17.071 0.000000 17.07105 
1 1 1  -26  -25   10 o   45.175   17.136   24.980   24.427   0.0000   0.0000   24.980   24.427  ?   ?    45.175   17.136 0.000000 17.13641 
1 1 1  -26  -25   11 o   53.965   11.542   37.876   13.847   0.0000   0.0000   37.876   13.847  ?   ?    53.965   11.542 0.000000 11.54200 
1 1 1  -26  -25   12 o   16.430   7.9886 -15.2299   9.5534   0.0000   0.0000 -15.2299   9.5534  ?   ?    16.430   7.9886 0.000000 7.988615 
1 1 1  -26  -25   13 o   30.158   11.183   10.264   10.279   0.0000   0.0000   10.264   10.279  ?   ?    30.158   11.183 0.000000 11.18325 
1 1 1  -26  -25   14 o   87.914   10.020   99.410   19.835   0.0000   0.0000   99.410   19.835  ?   ?    87.914   10.020 0.000000 10.02038 
1 1 1  -26  -25   17 f   52.451   12.777   41.136   15.219   0.0000   0.0000   41.136   15.219  ?   ?    52.451   12.777 0.000000 12.77700 
1 1 1  -26  -25   18 o   26.523   10.894   7.0213   10.618   0.0000   0.0000   7.0213   10.618  ?   ?    26.523   10.894 0.000000 10.89390 
1 1 1  -26  -25   19 o   22.364   9.8631   1.2917   9.8701   0.0000   0.0000   1.2917   9.8701  ?   ?    22.364   9.8631 0.000000 9.863053 
1 1 1  -26  -25   20 o   26.648   11.096   7.6974   11.224   0.0000   0.0000   7.6974   11.224  ?   ?    26.648   11.096 0.000000 11.09608 
1 1 1  -26  -25   21 o   34.402   15.685   21.909   27.356   0.0000   0.0000   21.909   27.356  ?   ?    34.402   15.685 0.000000 15.68549 
1 1 1  -26  -25   22 o   27.085   12.950   0.0000   22.697   0.0000   0.0000   0.0000   22.697  ?   ?    27.085   12.950 0.000000 12.95030 
1 1 1  -26  -24    1 o   65.202   17.281   54.107   26.243   54.107   26.243   0.0000   0.0000   65.202   17.281  ?   ?  0.000000 17.28124 
1 1 1  -26  -24    2 o   87.274   15.423   94.888   29.729   94.888   29.729   0.0000   0.0000   87.274   15.423  ?   ?  0.000000 15.42309 
1 1 1  -26  -24    3 o  114.305   8.9132  153.908   23.171  173.865   31.922  131.682   33.688  120.397   11.714  103.339   14.629 17.05872 18.74075 
1 1 1  -26  -24    4 f   89.845   9.2262   95.750   18.733   0.0000   0.0000   95.750   18.733  ?   ?    89.845   9.2262 0.000000 9.226164 
1 1 1  -26  -24    5 o   99.787   9.9763  118.725   22.516   0.0000   0.0000  118.725   22.516  ?   ?    99.787   9.9763 0.000000 9.976334 
1 1 1  -26  -24    6 o  152.128   8.5189  272.681   29.591   0.0000   0.0000  272.681   29.591  ?   ?   152.128   8.5189 0.000000 8.518900 
1 1 1  -26  -24    7 o  147.680   8.1921  257.169   27.626   0.0000   0.0000  257.169   27.626  ?   ?   147.680   8.1921 0.000000 8.192067 
1 1 1  -26  -24    8 o   83.841   16.377   92.018   30.348   0.0000   0.0000   92.018   30.348  ?   ?    83.841   16.377 0.000000 16.37745 
1 1 1  -26  -24    9 o   37.709   12.871   16.824   13.349   0.0000   0.0000   16.824   13.349  ?   ?    37.709   12.871 0.000000 12.87083 
1 1 1  -26  -24   10 o   32.621   14.483  -2.3668   21.628   0.0000   0.0000  -2.3668   21.628  ?   ?    32.621   14.483 0.000000 14.48265 
1 1 1  -26  -24   11 o   49.414   16.447   33.234   21.800   0.0000   0.0000   33.234   21.800  ?   ?    49.414   16.447 0.000000 16.44716 
1 1 1  -26  -24   12 o   72.085   9.6831   64.693   15.597   0.0000   0.0000   64.693   15.597  ?   ?    72.085   9.6831 0.000000 9.683110 
1 1 1  -26  -24   13 o   35.153   11.972   15.521   11.547   0.0000   0.0000   15.521   11.547  ?   ?    35.153   11.972 0.000000 11.97156 
1 1 1  -26  -24   14 o   20.484   9.1423  -2.0922   8.7357   0.0000   0.0000  -2.0922   8.7357  ?   ?    20.484   9.1423 0.000000 9.142266 
1 1 1  -26  -24   16 o   24.522   10.730   0.8924   11.475   0.0000   0.0000   0.8924   11.475  ?   ?    24.522   10.730 0.000000 10.73023 
1 1 1  -26  -24   17 o   23.560   10.233   1.5360   10.271   0.0000   0.0000   1.5360   10.271  ?   ?    23.560   10.233 0.000000 10.23262 
1 1 1  -26  -24   18 o   31.587   11.616   13.405   11.051   0.0000   0.0000   13.405   11.051  ?   ?    31.587   11.616 0.000000 11.61638 
1 1 1  -26  -24   19 o   43.522   10.937   27.421   10.897   0.0000   0.0000   27.421   10.897  ?   ?    43.522   10.937 0.000000 10.93686 
1 1 1  -26  -24   20 o   18.498   8.7465  -7.3036   9.7904   0.0000   0.0000  -7.3036   9.7904  ?   ?    18.498   8.7465 0.000000 8.746507 
1 1 1  -26  -24   21 o   48.890   18.616   59.151   28.894   0.0000   0.0000   59.151   28.894  ?   ?    48.890   18.616 0.000000 18.61585 
1 1 1  -26  -24   22 o   42.561   17.035   44.364   25.201   0.0000   0.0000   44.364   25.201  ?   ?    42.561   17.035 0.000000 17.03480 
1 1 1  -26  -24   23 o   29.563   13.989   9.1544   25.139   0.0000   0.0000   9.1544   25.139  ?   ?    29.563   13.989 0.000000 13.98926 
1 1 1  -26  -23    1 o  101.513   9.4941  121.434   21.838  132.184   31.669  111.687   30.153  104.548   13.531   95.735   14.166 8.813210 19.58968 
1 1 1  -26  -23    2 o  160.398   12.315  306.817   44.935  306.817   44.935   0.0000   0.0000  160.398   12.315  ?   ?  0.000000 12.31455 
1 1 1  -26  -23    3 o   79.199   16.205   78.892   28.430   78.892   28.430   0.0000   0.0000   79.199   16.205  ?   ?  0.000000 16.20536 
1 1 1  -26  -23    4 f  177.464   8.7739  369.190   35.584  413.390   50.078  324.113   50.572  186.174   11.794  163.711   13.598 22.46349 17.99994 
1 1 1  -26  -23    5 o  114.026   13.494  158.504   34.591   0.0000   0.0000  158.504   34.591  ?   ?   114.026   13.494 0.000000 13.49448 
1 1 1  -26  -23    6 o   81.530   10.796   80.076   19.682   0.0000   0.0000   80.076   19.682  ?   ?    81.530   10.796 0.000000 10.79596 
1 1 1  -26  -23    7 o  139.167   8.8700  228.722   28.151   0.0000   0.0000  228.722   28.151  ?   ?   139.167   8.8700 0.000000 8.869967 
1 1 1  -26  -23    8 o  111.033   8.2688  145.686   20.896   0.0000   0.0000  145.686   20.896  ?   ?   111.033   8.2688 0.000000 8.268836 
1 1 1  -26  -23    9 o  131.167   8.3987  203.883   25.122   0.0000   0.0000  203.883   25.122  ?   ?   131.167   8.3987 0.000000 8.398732 
1 1 1  -26  -23   10 o   56.702   10.929   40.118   13.691   0.0000   0.0000   40.118   13.691  ?   ?    56.702   10.929 0.000000 10.92906 
1 1 1  -26  -23   11 o   46.683   17.137   26.919   24.035   0.0000   0.0000   26.919   24.035  ?   ?    46.683   17.137 0.000000 17.13730 
1 1 1  -26  -23   12 o   61.293   16.670   52.912   24.038   0.0000   0.0000   52.912   24.038  ?   ?    61.293   16.670 0.000000 16.67042 
1 1 1  -26  -23   13 o   37.038   12.308   17.343   12.208   0.0000   0.0000   17.343   12.208  ?   ?    37.038   12.308 0.000000 12.30761 
1 1 1  -26  -23   14 o   45.877   17.107   29.289   24.119   0.0000   0.0000   29.289   24.119  ?   ?    45.877   17.107 0.000000 17.10748 
1 1 1  -26  -23   15 o   34.106   11.977   14.631   11.595   0.0000   0.0000   14.631   11.595  ?   ?    34.106   11.977 0.000000 11.97738 
1 1 1  -26  -23   16 o   18.997   9.0086 -10.2475   10.533   0.0000   0.0000 -10.2475   10.533  ?   ?    18.997   9.0086 0.000000 9.008644 
1 1 1  -26  -23   17 o   19.538   9.0295  -5.3813   9.4936   0.0000   0.0000  -5.3813   9.4936  ?   ?    19.538   9.0295 0.000000 9.029522 
1 1 1  -26  -23   18 o   29.178   10.700   10.592   9.3660   0.0000   0.0000   10.592   9.3660  ?   ?    29.178   10.700 0.000000 10.70012 
1 1 1  -26  -23   19 o   35.750   11.540   18.471   10.768   0.0000   0.0000   18.471   10.768  ?   ?    35.750   11.540 0.000000 11.54045 
1 1 1  -26  -23   20 o   22.685   9.8962   1.7694   9.6956   0.0000   0.0000   1.7694   9.6956  ?   ?    22.685   9.8962 0.000000 9.896198 
1 1 1  -26  -23   21 o   46.920   10.816   31.999   11.395   0.0000   0.0000   31.999   11.395  ?   ?    46.920   10.816 0.000000 10.81588 
1 1 1  -26  -23   22 o   61.025   20.585   96.981   34.137   0.0000   0.0000   96.981   34.137  ?   ?    61.025   20.585 0.000000 20.58541 
1 1 1  -26  -23   23 o   29.102   13.757   4.4986   24.194   0.0000   0.0000   4.4986   24.194  ?   ?    29.102   13.757 0.000000 13.75699 
1 1 1  -26  -22    1 o   72.919   9.7838   63.144   15.943   54.490   23.356   70.694   21.816   66.111   15.654   76.326   12.929 -10.21512 20.30295 
1 1 1  -26  -22    2 o  125.601   8.8378  184.645   25.285  188.728   36.249  180.776   35.285  125.608   12.766  122.934   12.703 2.674042 18.00961 
1 1 1  -26  -22    4 o  141.793   12.611  240.816   40.564  240.816   40.564   0.0000   0.0000  141.793   12.611  ?   ?  0.000000 12.61068 
1 1 1  -26  -22    5 o  252.015   9.3049  745.122   53.665  782.940   74.995  705.433   76.826  255.717   12.834  241.793   13.919 13.92319 18.93277 
1 1 1  -26  -22    6 o  239.918   8.8415  674.774   48.545   0.0000   0.0000  674.774   48.545  ?   ?   239.918   8.8415 0.000000 8.841498 
1 1 1  -26  -22    7 o  128.025   9.3046  193.606   27.122   0.0000   0.0000  193.606   27.122  ?   ?   128.025   9.3046 0.000000 9.304610 
1 1 1  -26  -22    8 o   45.038   19.850  -0.7121   39.921   0.0000   0.0000  -0.7121   39.921  ?   ?    45.038   19.850 0.000000 19.85035 
1 1 1  -26  -22    9 o  139.175   8.8418  229.336   28.064   0.0000   0.0000  229.336   28.064  ?   ?   139.175   8.8418 0.000000 8.841795 
1 1 1  -26  -22   10 o   49.121   17.478   29.341   24.755   0.0000   0.0000   29.341   24.755  ?   ?    49.121   17.478 0.000000 17.47760 
1 1 1  -26  -22   11 o   30.521   12.183   6.9698   12.855   0.0000   0.0000   6.9698   12.855  ?   ?    30.521   12.183 0.000000 12.18302 
1 1 1  -26  -22   12 o   73.334   17.455   74.806   28.919   0.0000   0.0000   74.806   28.919  ?   ?    73.334   17.455 0.000000 17.45527 
1 1 1  -26  -22   13 o   47.540   11.372   29.183   12.227   0.0000   0.0000   29.183   12.227  ?   ?    47.540   11.372 0.000000 11.37214 
1 1 1  -26  -22   14 o   73.175   11.593   68.897   18.800   0.0000   0.0000   68.897   18.800  ?   ?    73.175   11.593 0.000000 11.59298 
1 1 1  -26  -22   15 f   14.701   7.1457 -12.3331   7.6277   0.0000   0.0000 -12.3331   7.6277  ?   ?    14.701   7.1457 0.000000 7.145660 
1 1 1  -26  -22   16 o   83.031   10.848   89.509   20.155   0.0000   0.0000   89.509   20.155  ?   ?    83.031   10.848 0.000000 10.84767 
1 1 1  -26  -22   17 o   34.918   11.962   16.112   11.533   0.0000   0.0000   16.112   11.533  ?   ?    34.918   11.962 0.000000 11.96230 
1 1 1  -26  -22   18 o   48.734   11.603   33.109   12.776   0.0000   0.0000   33.109   12.776  ?   ?    48.734   11.603 0.000000 11.60309 
1 1 1  -26  -22   19 o   26.420   10.835   6.1749   10.482   0.0000   0.0000   6.1749   10.482  ?   ?    26.420   10.835 0.000000 10.83469 
1 1 1  -26  -22   20 o   63.358   10.016   54.571   14.065   0.0000   0.0000   54.571   14.065  ?   ?    63.358   10.016 0.000000 10.01632 
1 1 1  -26  -22   21 o   23.660   10.194   3.0070   10.029   0.0000   0.0000   3.0070   10.029  ?   ?    23.660   10.194 0.000000 10.19351 
1 1 1  -26  -22   22 o   38.238   11.898   22.571   11.538   0.0000   0.0000   22.571   11.538  ?   ?    38.238   11.898 0.000000 11.89815 
1 1 1  -26  -22   23 o   32.915   15.011   15.479   25.068   0.0000   0.0000   15.479   25.068  ?   ?    32.915   15.011 0.000000 15.01061 
1 1 1  -26  -22   24 o   26.701   12.846  -4.5682   23.119   0.0000   0.0000  -4.5682   23.119  ?   ?    26.701   12.846 0.000000 12.84586 
1 1 1  -26  -21    1 o  248.595   8.8423  719.377   50.311  711.775   69.873  727.561   72.501  245.437   12.459  247.946   12.798 -2.509491 17.86153 
1 1 1  -26  -21    2 o  188.422   8.6581  413.601   37.298  498.166   52.814  329.455   52.683  205.720   11.241  165.945   13.978 39.77463 17.93779 
1 1 1  -26  -21    3 o   74.277   10.361   65.764   17.162   53.222   27.088   74.175   22.182   64.997   17.704   78.240   12.810 -13.24274 21.85269 
1 1 1  -26  -21    4 o  265.993   13.316  843.736   80.939  843.736   80.939   0.0000   0.0000  265.993   13.316  ?   ?  0.000000 13.31596 
1 1 1  -26  -21    5 o  194.572   12.466  451.172   55.310  451.172   55.310   0.0000   0.0000  194.572   12.466  ?   ?  0.000000 12.46559 
1 1 1  -26  -21    6 o  155.300   8.7562  282.618   31.047  282.755   43.930  282.483   43.885  153.576   12.588  153.506   12.581 0.7044983E-01 17.79727 
1 1 1  -26  -21    7 o  167.343   7.9581  327.123   30.442   0.0000   0.0000  327.123   30.442  ?   ?   167.343   7.9581 0.000000 7.958070 
1 1 1  -26  -21    8 o   92.154   9.9547  101.218   20.697   0.0000   0.0000  101.218   20.697  ?   ?    92.154   9.9547 0.000000 9.954735 
1 1 1  -26  -21    9 o   72.690   12.288   65.083   19.747   0.0000   0.0000   65.083   19.747  ?   ?    72.690   12.288 0.000000 12.28767 
1 1 1  -26  -21   10 o   46.545   14.582   26.994   17.299   0.0000   0.0000   26.994   17.299  ?   ?    46.545   14.582 0.000000 14.58221 
1 1 1  -26  -21   11 o  121.836   8.7453  176.641   24.264   0.0000   0.0000  176.641   24.264  ?   ?   121.836   8.7453 0.000000 8.745334 
1 1 1  -26  -21   12 o   36.588   15.375   7.0039   21.847   0.0000   0.0000   7.0039   21.847  ?   ?    36.588   15.375 0.000000 15.37491 
1 1 1  -26  -21   14 o   63.729   10.422   51.065   14.700   0.0000   0.0000   51.065   14.700  ?   ?    63.729   10.422 0.000000 10.42194 
1 1 1  -26  -21   15 o   36.486   12.167   16.852   11.930   0.0000   0.0000   16.852   11.930  ?   ?    36.486   12.167 0.000000 12.16749 
1 1 1  -26  -21   16 o   67.056   9.6720   56.811   14.439   0.0000   0.0000   56.811   14.439  ?   ?    67.056   9.6720 0.000000 9.671987 
1 1 1  -26  -21   17 o   32.131   11.616   12.526   10.983   0.0000   0.0000   12.526   10.983  ?   ?    32.131   11.616 0.000000 11.61645 
1 1 1  -26  -21   18 o   34.798   12.665   15.739   13.085   0.0000   0.0000   15.739   13.085  ?   ?    34.798   12.665 0.000000 12.66493 
1 1 1  -26  -21   19 o   25.785   10.753   4.7418   10.565   0.0000   0.0000   4.7418   10.565  ?   ?    25.785   10.753 0.000000 10.75340 
1 1 1  -26  -21   20 o   38.888   11.932   21.977   11.651   0.0000   0.0000   21.977   11.651  ?   ?    38.888   11.932 0.000000 11.93178 
1 1 1  -26  -21   21 o   42.964   11.652   27.119   11.764   0.0000   0.0000   27.119   11.764  ?   ?    42.964   11.652 0.000000 11.65234 
1 1 1  -26  -21   22 o   32.744   11.653   15.434   11.004   0.0000   0.0000   15.434   11.004  ?   ?    32.744   11.653 0.000000 11.65261 
1 1 1  -26  -21   23 o   49.680   10.619   35.708   11.727   0.0000   0.0000   35.708   11.727  ?   ?    49.680   10.619 0.000000 10.61855 
1 1 1  -26  -21   24 o   30.693   14.246   8.9880   24.012   0.0000   0.0000   8.9880   24.012  ?   ?    30.693   14.246 0.000000 14.24565 
1 1 1  -26  -21   25 o   32.678   15.068   18.583   26.220   0.0000   0.0000   18.583   26.220  ?   ?    32.678   15.068 0.000000 15.06762 
1 1 1  -26  -20    1 o  101.369   7.9463  119.745   18.318  112.864   24.838  127.951   27.124   97.569   11.314  103.882   11.587 -6.312492 16.19473 
1 1 1  -26  -20    2 o   66.415   8.9435   52.152   13.271   51.699   17.648   52.740   20.132   65.316   12.236   65.586   13.826 -0.2699661 18.46287 
1 1 1  -26  -20    3 o  303.415   9.8550  1075.22   68.457  1149.07   96.248  999.609   97.388  311.141   13.526  289.236   14.736 21.90512 20.00284 
1 1 1  -26  -20    4 o   50.560   13.560   31.407   16.040   8.7433   24.449   48.532   21.253   40.480   16.568   62.506   15.019 -22.02618 22.36233 
1 1 1  -26  -20    5 o  201.484   12.465  482.151   57.294  482.151   57.294   0.0000   0.0000  201.484   12.465  ?   ?  0.000000 12.46535 
1 1 1  -26  -20    6 o   60.659   17.711   46.300   26.156   46.300   26.156   0.0000   0.0000   60.659   17.711  ?   ?  0.000000 17.71076 
1 1 1  -26  -20    7 o  233.259   9.1125  637.312   48.634  664.021   68.118  609.541   69.459  235.790   12.648  225.243   13.514 10.54631 18.50957 
1 1 1  -26  -20    8 f   61.123   16.835   47.537   24.338   0.0000   0.0000   47.537   24.338  ?   ?    61.123   16.835 0.000000 16.83510 
1 1 1  -26  -20    9 o   95.800   10.348  109.674   22.366   0.0000   0.0000  109.674   22.366  ?   ?    95.800   10.348 0.000000 10.34827 
1 1 1  -26  -20   10 o  155.092   8.8471  283.796   31.324   0.0000   0.0000  283.796   31.324  ?   ?   155.092   8.8471 0.000000 8.847067 
1 1 1  -26  -20   11 o   30.302   12.823   2.3935   15.371   0.0000   0.0000   2.3935   15.371  ?   ?    30.302   12.823 0.000000 12.82330 
1 1 1  -26  -20   13 o   64.231   21.338   60.374   36.697   0.0000   0.0000   60.374   36.697  ?   ?    64.231   21.338 0.000000 21.33840 
1 1 1  -26  -20   14 o   38.715   16.961   4.0386   28.747   0.0000   0.0000   4.0386   28.747  ?   ?    38.715   16.961 0.000000 16.96115 
1 1 1  -26  -20   15 o   82.266   9.0835   82.987   16.846   0.0000   0.0000   82.987   16.846  ?   ?    82.266   9.0835 0.000000 9.083512 
1 1 1  -26  -20   16 o   32.811   11.857   12.567   11.441   0.0000   0.0000   12.567   11.441  ?   ?    32.811   11.857 0.000000 11.85659 
1 1 1  -26  -20   17 o   31.645   11.724   11.476   11.293   0.0000   0.0000   11.476   11.293  ?   ?    31.645   11.724 0.000000 11.72427 
1 1 1  -26  -20   18 o   26.198   10.869   4.4948   10.713   0.0000   0.0000   4.4948   10.713  ?   ?    26.198   10.869 0.000000 10.86894 
1 1 1  -26  -20   19 o   26.507   11.134   4.5191   11.449   0.0000   0.0000   4.5191   11.449  ?   ?    26.507   11.134 0.000000 11.13390 
1 1 1  -26  -20   20 o   64.115   11.764   57.296   16.654   0.0000   0.0000   57.296   16.654  ?   ?    64.115   11.764 0.000000 11.76397 
1 1 1  -26  -20   21 o   28.333   11.042   9.2578   10.334   0.0000   0.0000   9.2578   10.334  ?   ?    28.333   11.042 0.000000 11.04167 
1 1 1  -26  -20   22 o   31.598   11.450   13.683   10.679   0.0000   0.0000   13.683   10.679  ?   ?    31.598   11.450 0.000000 11.45022 
1 1 1  -26  -20   23 o   44.702   10.877   28.964   11.038   0.0000   0.0000   28.964   11.038  ?   ?    44.702   10.877 0.000000 10.87665 
1 1 1  -26  -20   24 o   58.732   10.979   50.675   14.239   0.0000   0.0000   50.675   14.239  ?   ?    58.732   10.979 0.000000 10.97894 
1 1 1  -26  -20   25 f   46.243   18.698   60.729   30.697   0.0000   0.0000   60.729   30.697  ?   ?    46.243   18.698 0.000000 18.69818 
1 1 1  -26  -20   26 o   42.131   17.783   49.790   29.434   0.0000   0.0000   49.790   29.434  ?   ?    42.131   17.783 0.000000 17.78288 
1 1 1  -26  -19    1 o   47.128   12.878   26.961   14.307   26.961   14.307   0.0000   0.0000   47.128   12.878  ?   ?  0.000000 12.87836 
1 1 1  -26  -19    2 o   21.759   9.3590  -0.5768   8.4274 -16.4444   10.703   25.309   13.670   18.002   8.6807   45.688   12.630 -27.68637 15.32563 
1 1 1  -26  -19    3 o  109.994   8.9570  141.472   22.390  192.071   33.610  101.100   30.022  127.489   11.628   91.160   14.879 36.32835 18.88350 
1 1 1  -26  -19    4 o  193.873   8.6212  437.405   38.221  508.942   54.716  369.240   53.412  207.954   11.523  176.240   13.319 31.71420 17.61125 
1 1 1  -26  -19    5 o  216.590   12.568  555.741   62.133  555.741   62.133   0.0000   0.0000  216.590   12.568  ?   ?  0.000000 12.56759 
1 1 1  -26  -19    6 o  119.423   13.258  171.252   35.686  171.252   35.686   0.0000   0.0000  119.423   13.258  ?   ?  0.000000 13.25812 
1 1 1  -26  -19    7 o   78.550   16.553   77.512   28.866   77.512   28.866   0.0000   0.0000   78.550   16.553  ?   ?  0.000000 16.55338 
1 1 1  -26  -19    8 o  218.120   8.9801  556.878   44.807  543.412   62.798  570.843   63.951  213.123   12.914  218.516   12.823 -5.393372 18.19861 
1 1 1  -26  -19    9 o  159.006   12.316  303.002   44.543   0.0000   0.0000  303.002   44.543  ?   ?   159.006   12.316 0.000000 12.31594 
1 1 1  -26  -19   10 o  133.423   9.0868  210.059   27.628   0.0000   0.0000  210.059   27.628  ?   ?   133.423   9.0868 0.000000 9.086794 
1 1 1  -26  -19   11 o   59.171   22.462   41.238   41.990   0.0000   0.0000   41.238   41.990  ?   ?    59.171   22.462 0.000000 22.46242 
1 1 1  -26  -19   12 f   57.861   13.272   42.532   17.230   0.0000   0.0000   42.532   17.230  ?   ?    57.861   13.272 0.000000 13.27246 
1 1 1  -26  -19   13 o   67.412   12.024   56.988   17.900   0.0000   0.0000   56.988   17.900  ?   ?    67.412   12.024 0.000000 12.02433 
1 1 1  -26  -19   14 o  104.137   21.168  158.226   48.811   0.0000   0.0000  158.226   48.811  ?   ?   104.137   21.168 0.000000 21.16841 
1 1 1  -26  -19   15 o   85.727   22.753  116.629   45.454   0.0000   0.0000  116.629   45.454  ?   ?    85.727   22.753 0.000000 22.75336 
1 1 1  -26  -19   16 o   87.298   9.3378   93.958   18.397   0.0000   0.0000   93.958   18.397  ?   ?    87.298   9.3378 0.000000 9.337755 
1 1 1  -26  -19   17 o   47.806   18.683   32.103   29.654   0.0000   0.0000   32.103   29.654  ?   ?    47.806   18.683 0.000000 18.68290 
1 1 1  -26  -19   18 o   91.811   8.1152  103.580   16.904   0.0000   0.0000  103.580   16.904  ?   ?    91.811   8.1152 0.000000 8.115172 
1 1 1  -26  -19   19 o   24.230   10.052   3.6134   9.1626   0.0000   0.0000   3.6134   9.1626  ?   ?    24.230   10.052 0.000000 10.05203 
1 1 1  -26  -19   20 o   36.291   12.595   18.165   12.799   0.0000   0.0000   18.165   12.799  ?   ?    36.291   12.595 0.000000 12.59479 
1 1 1  -26  -19   21 o   72.000   9.2857   67.657   14.970   0.0000   0.0000   67.657   14.970  ?   ?    72.000   9.2857 0.000000 9.285685 
1 1 1  -26  -19   22 o   51.029   11.241   36.807   12.794   0.0000   0.0000   36.807   12.794  ?   ?    51.029   11.241 0.000000 11.24126 
1 1 1  -26  -19   23 o   23.350   10.015   2.8409   9.5980   0.0000   0.0000   2.8409   9.5980  ?   ?    23.350   10.015 0.000000 10.01466 
1 1 1  -26  -19   24 o   35.683   11.637   19.357   10.932   0.0000   0.0000   19.357   10.932  ?   ?    35.683   11.637 0.000000 11.63671 
1 1 1  -26  -19   25 o   34.361   11.351   18.228   10.388   0.0000   0.0000   18.228   10.388  ?   ?    34.361   11.351 0.000000 11.35098 
1 1 1  -26  -19   26 o   28.654   13.555   1.1666   23.570   0.0000   0.0000   1.1666   23.570  ?   ?    28.654   13.555 0.000000 13.55503 
1 1 1  -26  -18    1 o  200.320   11.919  470.914   54.488   0.0000   0.0000  470.914   54.488  ?   ?   200.320   11.919 0.000000 11.91921 
1 1 1  -26  -18    2 o   62.692   9.1842   46.550   12.808   35.636   17.083   60.561   19.355   53.970   13.766   70.915   12.354 -16.94501 18.49678 
1 1 1  -26  -18    3 o  102.853   7.9527  123.185   18.606  111.161   25.238  137.500   27.537   96.799   11.604  107.880   11.302 -11.08015 16.19868 
1 1 1  -26  -18    4 o  177.193   12.273  370.555   49.546  370.555   49.546   0.0000   0.0000  177.193   12.273  ?   ?  0.000000 12.27320 
1 1 1  -26  -18    5 o  229.702   8.9468  614.259   47.022  711.948   66.890  518.820   66.115  245.885   11.902  208.791   13.892 37.09363 18.29335 
1 1 1  -26  -18    6 o  136.356   12.697  221.348   39.234  221.348   39.234   0.0000   0.0000  136.356   12.697  ?   ?  0.000000 12.69734 
1 1 1  -26  -18    7 o  194.106   12.469  447.353   55.192  447.353   55.192   0.0000   0.0000  194.106   12.469  ?   ?  0.000000 12.46936 
1 1 1  -26  -18    8 o  188.469   12.507  423.091   53.729  423.091   53.729   0.0000   0.0000  188.469   12.507  ?   ?  0.000000 12.50655 
1 1 1  -26  -18    9 o  267.631   9.5464  840.070   58.476  879.890   81.923  798.707   83.495  271.114   13.221  257.436   14.203 13.67749 19.40409 
1 1 1  -26  -18   10 o   76.490   15.887   73.920   26.945   0.0000   0.0000   73.920   26.945  ?   ?    76.490   15.887 0.000000 15.88656 
1 1 1  -26  -18   11 o   62.839   13.167   49.259   18.360   0.0000   0.0000   49.259   18.360  ?   ?    62.839   13.167 0.000000 13.16697 
1 1 1  -26  -18   12 o  164.192   8.7584  318.420   32.847   0.0000   0.0000  318.420   32.847  ?   ?   164.192   8.7584 0.000000 8.758367 
1 1 1  -26  -18   13 o  108.276   9.5929  140.612   23.565   0.0000   0.0000  140.612   23.565  ?   ?   108.276   9.5929 0.000000 9.592892 
1 1 1  -26  -18   14 o   98.330   9.9504  117.386   22.122   0.0000   0.0000  117.386   22.122  ?   ?    98.330   9.9504 0.000000 9.950417 
1 1 1  -26  -18   15 o   88.351   22.464  119.914   45.593   0.0000   0.0000  119.914   45.593  ?   ?    88.351   22.464 0.000000 22.46398 
1 1 1  -26  -18   16 o   46.881   20.190   18.969   39.313   0.0000   0.0000   18.969   39.313  ?   ?    46.881   20.190 0.000000 20.18959 
1 1 1  -26  -18   17 o  134.446   8.0946  218.645   24.833   0.0000   0.0000  218.645   24.833  ?   ?   134.446   8.0946 0.000000 8.094600 
1 1 1  -26  -18   18 o   43.392   11.416   25.003   11.506   0.0000   0.0000   25.003   11.506  ?   ?    43.392   11.416 0.000000 11.41564 
1 1 1  -26  -18   19 o   73.326   8.9045   67.455   14.662   0.0000   0.0000   67.455   14.662  ?   ?    73.326   8.9045 0.000000 8.904537 
1 1 1  -26  -18   20 o   21.705   9.8234  -3.1778   10.487   0.0000   0.0000  -3.1778   10.487  ?   ?    21.705   9.8234 0.000000 9.823443 
1 1 1  -26  -18   21 o   26.675   10.452   7.2857   9.3019   0.0000   0.0000   7.2857   9.3019  ?   ?    26.675   10.452 0.000000 10.45231 
1 1 1  -26  -18   22 o   40.810   11.815   23.973   11.685   0.0000   0.0000   23.973   11.685  ?   ?    40.810   11.815 0.000000 11.81512 
1 1 1  -26  -18   23 o   64.654   9.8926   56.233   14.197   0.0000   0.0000   56.233   14.197  ?   ?    64.654   9.8926 0.000000 9.892630 
1 1 1  -26  -18   24 o   37.359   11.696   20.887   11.131   0.0000   0.0000   20.887   11.131  ?   ?    37.359   11.696 0.000000 11.69623 
1 1 1  -26  -18   25 o   21.524   9.6352  -0.0813   9.7801   0.0000   0.0000  -0.0813   9.7801  ?   ?    21.524   9.6352 0.000000 9.635176 
1 1 1  -26  -18   26 o   35.274   12.129   19.905   11.859   0.0000   0.0000   19.905   11.859  ?   ?    35.274   12.129 0.000000 12.12867 
1 1 1  -26  -17    1 o  209.202   11.899  512.662   56.831   0.0000   0.0000  512.662   56.831  ?   ?   209.202   11.899 0.000000 11.89903 
1 1 1  -26  -17    2 o   96.148   11.892  109.598   25.654   0.0000   0.0000  109.598   25.654  ?   ?    96.148   11.892 0.000000 11.89212 
1 1 1  -26  -17    3 o  145.016   7.8287  243.928   25.929  228.916   35.773  260.545   37.637  139.579   11.276  149.020   11.097 -9.441116 15.82045 
1 1 1  -26  -17    4 o  337.707   10.215  1329.64   78.989  1272.16  110.561  1389.56  112.890  327.324   14.772  342.403   14.414 -15.07822 20.63947 
1 1 1  -26  -17    5 o  222.644   8.8301  576.309   44.979  640.287   64.179  514.550   63.056  233.305   12.040  208.507   13.261 24.79797 17.91130 
1 1 1  -26  -17    6 o  161.830   8.4532  304.755   31.251  303.572   45.236  305.835   43.224  160.138   12.419  160.986   11.794 -0.8478851 17.12722 
1 1 1  -26  -17    7 o  160.623   12.417  306.033   45.368  306.033   45.368   0.0000   0.0000  160.623   12.417  ?   ?  0.000000 12.41734 
1 1 1  -26  -17    8 o  113.864   13.678  156.307   34.990  156.307   34.990   0.0000   0.0000  113.864   13.678  ?   ?  0.000000 13.67844 
1 1 1  -26  -17    9 o  134.485   8.9745  211.925   27.510  236.551   39.437  188.585   38.394  140.793   12.343  125.059   13.611 15.73420 18.37472 
1 1 1  -26  -17   10 o  265.470   13.548  846.451   82.177  846.451   82.177   0.0000   0.0000  265.470   13.548  ?   ?  0.000000 13.54803 
1 1 1  -26  -17   11 o   43.491   14.502   22.173   16.946   0.0000   0.0000   22.173   16.946  ?   ?    43.491   14.502 0.000000 14.50165 
1 1 1  -26  -17   12 o   55.652   13.584   39.033   17.176   0.0000   0.0000   39.033   17.176  ?   ?    55.652   13.584 0.000000 13.58384 
1 1 1  -26  -17   13 o   97.571   9.5762  113.939   21.144   0.0000   0.0000  113.939   21.144  ?   ?    97.571   9.5762 0.000000 9.576161 
1 1 1  -26  -17   14 o  103.325   20.816  149.492   47.599   0.0000   0.0000  149.492   47.599  ?   ?   103.325   20.816 0.000000 20.81581 
1 1 1  -26  -17   15 o   79.903   11.206   79.341   19.962   0.0000   0.0000   79.341   19.962  ?   ?    79.903   11.206 0.000000 11.20557 
1 1 1  -26  -17   16 f   73.208   18.866   77.661   31.860   0.0000   0.0000   77.661   31.860  ?   ?    73.208   18.866 0.000000 18.86604 
1 1 1  -26  -17   17 o   50.996   18.584   36.749   28.185   0.0000   0.0000   36.749   28.185  ?   ?    50.996   18.584 0.000000 18.58370 
1 1 1  -26  -17   18 o   54.062   10.791   37.757   12.905   0.0000   0.0000   37.757   12.905  ?   ?    54.062   10.791 0.000000 10.79076 
1 1 1  -26  -17   19 o   53.689   10.811   37.692   12.845   0.0000   0.0000   37.692   12.845  ?   ?    53.689   10.811 0.000000 10.81117 
1 1 1  -26  -17   20 o   61.131   10.078   48.484   13.631   0.0000   0.0000   48.484   13.631  ?   ?    61.131   10.078 0.000000 10.07764 
1 1 1  -26  -17   21 o   46.164   12.772   30.572   13.973   0.0000   0.0000   30.572   13.973  ?   ?    46.164   12.772 0.000000 12.77197 
1 1 1  -26  -17   22 o   59.397   11.994   49.580   15.768   0.0000   0.0000   49.580   15.768  ?   ?    59.397   11.994 0.000000 11.99383 
1 1 1  -26  -17   23 o   25.375   10.543   4.9503   10.103   0.0000   0.0000   4.9503   10.103  ?   ?    25.375   10.543 0.000000 10.54342 
1 1 1  -26  -17   24 o   17.863   8.3786  -6.2990   8.6668   0.0000   0.0000  -6.2990   8.6668  ?   ?    17.863   8.3786 0.000000 8.378611 
1 1 1  -26  -17   25 o   39.710   17.315   31.650   29.653   0.0000   0.0000   31.650   29.653  ?   ?    39.710   17.315 0.000000 17.31510 
1 1 1  -26  -17   26 o   20.173   9.2998  -3.3474   9.9812   0.0000   0.0000  -3.3474   9.9812  ?   ?    20.173   9.2998 0.000000 9.299801 
1 1 1  -26  -16    1 o  180.227   11.546  379.913   47.453   0.0000   0.0000  379.913   47.453  ?   ?   180.227   11.546 0.000000 11.54610 
1 1 1  -26  -16    2 o   61.771   13.672   46.479   18.848   0.0000   0.0000   46.479   18.848  ?   ?    61.771   13.672 0.000000 13.67188 
1 1 1  -26  -16    3 o  123.564   11.470  179.625   32.120   0.0000   0.0000  179.625   32.120  ?   ?   123.564   11.470 0.000000 11.47026 
1 1 1  -26  -16    4 o  191.473   11.497  429.785   50.232  429.785   50.232   0.0000   0.0000  191.473   11.497  ?   ?  0.000000 11.49677 
1 1 1  -26  -16    5 o   89.944   8.2172   94.442   16.756   93.470   22.712   95.602   24.822   88.734   11.430   89.481   12.436 -0.7474060 16.89140 
1 1 1  -26  -16    6 o  128.875   8.7853  193.634   25.800  274.117   38.374  127.242   34.853  152.757   11.032  102.424   15.313 50.33266 18.87339 
1 1 1  -26  -16    7 o   64.410   11.617   50.067   16.522   78.518   26.788   32.598   20.990   79.982   15.165   52.014   16.025 27.96763 22.06315 
1 1 1  -26  -16    8 o   60.895   17.663   46.172   26.093   46.172   26.093   0.0000   0.0000   60.895   17.663  ?   ?  0.000000 17.66341 
1 1 1  -26  -16    9 o  148.541   12.663  263.048   42.710  263.048   42.710   0.0000   0.0000  148.541   12.663  ?   ?  0.000000 12.66313 
1 1 1  -26  -16   10 o  181.965   8.8091  387.067   36.638  464.285   52.329  312.819   51.313  197.960   11.582  161.110   14.033 36.84985 18.19506 
1 1 1  -26  -16   11 o   65.703   12.100   52.815   17.553   80.740   27.791   34.281   22.641   80.227   15.673   52.783   16.702 27.44350 22.90450 
1 1 1  -26  -16   12 o   47.893   12.982   28.545   14.607   0.0000   0.0000   28.545   14.607  ?   ?    47.893   12.982 0.000000 12.98172 
1 1 1  -26  -16   13 o   92.430   10.166  102.549   21.185   0.0000   0.0000  102.549   21.185  ?   ?    92.430   10.166 0.000000 10.16575 
1 1 1  -26  -16   14 o   40.395   14.152   18.824   16.180   0.0000   0.0000   18.824   16.180  ?   ?    40.395   14.152 0.000000 14.15156 
1 1 1  -26  -16   15 o   41.914   11.140   22.134   10.887   0.0000   0.0000   22.134   10.887  ?   ?    41.914   11.140 0.000000 11.14031 
1 1 1  -26  -16   16 o   21.253   9.6602  -5.1264   10.275   0.0000   0.0000  -5.1264   10.275  ?   ?    21.253   9.6602 0.000000 9.660178 
1 1 1  -26  -16   17 o   76.732   18.576   85.602   32.323   0.0000   0.0000   85.602   32.323  ?   ?    76.732   18.576 0.000000 18.57634 
1 1 1  -26  -16   18 o   82.222   18.370   99.936   33.752   0.0000   0.0000   99.936   33.752  ?   ?    82.222   18.370 0.000000 18.37015 
1 1 1  -26  -16   19 o   42.541   10.814   23.710   10.568   0.0000   0.0000   23.710   10.568  ?   ?    42.541   10.814 0.000000 10.81426 
1 1 1  -26  -16   20 o   52.060   10.852   35.765   12.531   0.0000   0.0000   35.765   12.531  ?   ?    52.060   10.852 0.000000 10.85244 
1 1 1  -26  -16   21 o   32.588   11.861   13.234   11.477   0.0000   0.0000   13.234   11.477  ?   ?    32.588   11.861 0.000000 11.86146 
1 1 1  -26  -16   22 o   26.691   11.046   5.5043   11.025   0.0000   0.0000   5.5043   11.025  ?   ?    26.691   11.046 0.000000 11.04551 
1 1 1  -26  -16   23 o   54.724   11.151   41.261   13.513   0.0000   0.0000   41.261   13.513  ?   ?    54.724   11.151 0.000000 11.15074 
1 1 1  -26  -16   24 o   69.842   9.4720   64.553   14.775   0.0000   0.0000   64.553   14.775  ?   ?    69.842   9.4720 0.000000 9.471966 
1 1 1  -26  -16   25 o   43.101   11.712   27.663   11.871   0.0000   0.0000   27.663   11.871  ?   ?    43.101   11.712 0.000000 11.71202 
1 1 1  -26  -16   26 f   21.308   9.5781  -0.6996   9.7754   0.0000   0.0000  -0.6996   9.7754  ?   ?    21.308   9.5781 0.000000 9.578076 
1 1 1  -26  -16   27 o   40.918   12.280   26.400   12.435   0.0000   0.0000   26.400   12.435  ?   ?    40.918   12.280 0.000000 12.28021 
1 1 1  -26  -15    1 o  141.600   7.7080  232.067   24.927  239.771   34.718  223.869   35.811  143.320   10.643  138.274   11.398 5.045944 15.59461 
1 1 1  -26  -15    2 o  234.635   12.376  644.508   66.333   0.0000   0.0000  644.508   66.333  ?   ?   234.635   12.376 0.000000 12.37578 
1 1 1  -26  -15    3 o  180.208   11.628  380.218   47.781   0.0000   0.0000  380.218   47.781  ?   ?   180.208   11.628 0.000000 11.62804 
1 1 1  -26  -15    4 f  116.345   7.8198  157.142   20.735  162.604   28.586  151.077   30.123  117.721   10.710  113.158   11.785 4.562340 15.92401 
1 1 1  -26  -15    5 o   90.235   7.9287   94.878   16.235   76.647   22.586  114.369   23.352   79.922   12.756   98.581   10.494 -18.65939 16.51797 
1 1 1  -26  -15    6 o  142.804   7.8504  236.628   25.601  291.102   35.766  179.393   36.661  157.886   9.9319  122.829   13.228 35.05661 16.54157 
1 1 1  -26  -15    7 o  123.238   8.6775  177.068   24.359  179.753   36.243  174.857   32.896  122.889   13.065  121.550   11.960 1.339088 17.71297 
1 1 1  -26  -15    8 o  156.773   12.483  291.204   44.492  291.204   44.492   0.0000   0.0000  156.773   12.483  ?   ?  0.000000 12.48265 
1 1 1  -26  -15    9 o   74.724   16.972   70.010   28.408   70.010   28.408   0.0000   0.0000   74.724   16.972  ?   ?  0.000000 16.97210 
1 1 1  -26  -15   10 o  105.986   14.229  136.286   33.700  136.286   33.700   0.0000   0.0000  105.986   14.229  ?   ?  0.000000 14.22946 
1 1 1  -26  -15   11 o  170.600   12.268  347.258   47.660   0.0000   0.0000  347.258   47.660  ?   ?   170.600   12.268 0.000000 12.26828 
1 1 1  -26  -15   12 o   85.388   10.143   87.022   19.467   98.905   30.015   78.394   25.575   89.070   15.248   79.355   14.596 9.715393 21.10783 
1 1 1  -26  -15   13 o   42.219   18.813  -5.7241   36.841   0.0000   0.0000  -5.7241   36.841  ?   ?    42.219   18.813 0.000000 18.81322 
1 1 1  -26  -15   14 o   80.628   9.2165   77.824   16.730   0.0000   0.0000   77.824   16.730  ?   ?    80.628   9.2165 0.000000 9.216508 
1 1 1  -26  -15   15 o   41.558   11.693   21.670   11.605   0.0000   0.0000   21.670   11.605  ?   ?    41.558   11.693 0.000000 11.69261 
1 1 1  -26  -15   16 f   25.549   10.609   2.8368   10.221   0.0000   0.0000   2.8368   10.221  ?   ?    25.549   10.609 0.000000 10.60941 
1 1 1  -26  -15   17 o  111.912   8.2527  150.363   21.023   0.0000   0.0000  150.363   21.023  ?   ?   111.912   8.2527 0.000000 8.252652 
1 1 1  -26  -15   18 o   47.752   18.015   30.111   26.909   0.0000   0.0000   30.111   26.909  ?   ?    47.752   18.015 0.000000 18.01461 
1 1 1  -26  -15   19 o   45.656   11.556   27.463   12.104   0.0000   0.0000   27.463   12.104  ?   ?    45.656   11.556 0.000000 11.55592 
1 1 1  -26  -15   20 o  144.216   8.0740  253.940   26.587   0.0000   0.0000  253.940   26.587  ?   ?   144.216   8.0740 0.000000 8.073953 
1 1 1  -26  -15   21 o   66.106   9.7018   56.029   14.265   0.0000   0.0000   56.029   14.265  ?   ?    66.106   9.7018 0.000000 9.701844 
1 1 1  -26  -15   22 o   35.447   11.583   16.972   10.830   0.0000   0.0000   16.972   10.830  ?   ?    35.447   11.583 0.000000 11.58336 
1 1 1  -26  -15   23 o   30.033   11.698   10.147   11.595   0.0000   0.0000   10.147   11.595  ?   ?    30.033   11.698 0.000000 11.69836 
1 1 1  -26  -15   24 o   84.842   8.8754   92.842   17.007   0.0000   0.0000   92.842   17.007  ?   ?    84.842   8.8754 0.000000 8.875355 
1 1 1  -26  -15   25 o   29.006   11.223   10.306   10.617   0.0000   0.0000   10.306   10.617  ?   ?    29.006   11.223 0.000000 11.22279 
1 1 1  -26  -15   26 o   48.320   11.835   34.878   13.005   0.0000   0.0000   34.878   13.005  ?   ?    48.320   11.835 0.000000 11.83542 
1 1 1  -26  -15   27 o   23.418   10.198   2.4607   10.257   0.0000   0.0000   2.4607   10.257  ?   ?    23.418   10.198 0.000000 10.19789 
1 1 1  -26  -14    1 o   88.490   7.8983   91.058   15.854  101.345   21.787   79.480   23.114   92.932   10.405   81.636   12.769 11.29577 16.47138 
1 1 1  -26  -14    2 o  215.786   11.972  544.032   58.992   0.0000   0.0000  544.032   58.992  ?   ?   215.786   11.972 0.000000 11.97226 
1 1 1  -26  -14    3 o  197.755   11.789  457.331   53.201   0.0000   0.0000  457.331   53.201  ?   ?   197.755   11.789 0.000000 11.78875 
1 1 1  -26  -14    5 o  162.029   7.9492  304.216   29.437  306.301   40.905  301.975   42.394  161.762   11.098  160.456   11.604 1.306503 16.05641 
1 1 1  -26  -14    6 o  278.850   9.3107  903.285   59.435  859.784   83.225  948.562   84.907  270.080   13.485  283.941   13.079 -13.86069 18.78571 
1 1 1  -26  -14    7 o  221.176   12.689  576.355   64.069  576.355   64.069   0.0000   0.0000  221.176   12.689  ?   ?  0.000000 12.68937 
1 1 1  -26  -14    8 o   81.379   16.421   81.839   29.577   81.839   29.577   0.0000   0.0000   81.379   16.421  ?   ?  0.000000 16.42094 
1 1 1  -26  -14    9 o  183.162   12.918  398.061   53.893  398.061   53.893   0.0000   0.0000  183.162   12.918  ?   ?  0.000000 12.91800 
1 1 1  -26  -14   11 o   43.860   16.946   16.815   24.183   16.815   24.183   0.0000   0.0000   43.860   16.946  ?   ?  0.000000 16.94637 
1 1 1  -26  -14   12 o   59.555   12.259   43.614   16.179   47.938   26.597   41.074   20.385   61.389   17.841   57.172   15.266 4.217018 23.48080 
1 1 1  -26  -14   13 o  101.066   9.7047  121.362   22.209  174.080   33.569   80.330   29.616  119.980   12.383   79.190   16.833 40.78994 20.89680 
1 1 1  -26  -14   14 o  142.953   8.1271  240.427   26.524   0.0000   0.0000  240.427   26.524  ?   ?   142.953   8.1271 0.000000 8.127055 
1 1 1  -26  -14   15 o   54.046   11.846   36.679   14.271   0.0000   0.0000   36.679   14.271  ?   ?    54.046   11.846 0.000000 11.84591 
1 1 1  -26  -14   16 o   74.986   9.3941   68.174   15.795   0.0000   0.0000   68.174   15.795  ?   ?    74.986   9.3941 0.000000 9.394057 
1 1 1  -26  -14   17 o   96.675   8.4869  112.346   18.618   0.0000   0.0000  112.346   18.618  ?   ?    96.675   8.4869 0.000000 8.486944 
1 1 1  -26  -14   18 o   73.361   18.518   78.302   31.141   0.0000   0.0000   78.302   31.141  ?   ?    73.361   18.518 0.000000 18.51822 
1 1 1  -26  -14   19 o   96.886   16.930  132.868   36.234   0.0000   0.0000  132.868   36.234  ?   ?    96.886   16.930 0.000000 16.92990 
1 1 1  -26  -14   20 o   81.888   8.8453   82.968   16.342   0.0000   0.0000   82.968   16.342  ?   ?    81.888   8.8453 0.000000 8.845325 
1 1 1  -26  -14   21 o  116.120   16.342  197.632   42.300   0.0000   0.0000  197.632   42.300  ?   ?   116.120   16.342 0.000000 16.34178 
1 1 1  -26  -14   22 o   93.609   8.3573  109.217   17.746   0.0000   0.0000  109.217   17.746  ?   ?    93.609   8.3573 0.000000 8.357336 
1 1 1  -26  -14   23 o   36.257   12.367   17.984   12.324   0.0000   0.0000   17.984   12.324  ?   ?    36.257   12.367 0.000000 12.36694 
1 1 1  -26  -14   24 o   34.896   12.351   16.700   12.349   0.0000   0.0000   16.700   12.349  ?   ?    34.896   12.351 0.000000 12.35125 
1 1 1  -26  -14   25 o   56.350   12.099   45.923   15.162   0.0000   0.0000   45.923   15.162  ?   ?    56.350   12.099 0.000000 12.09850 
1 1 1  -26  -14   26 o   25.496   10.359   6.3452   9.4726   0.0000   0.0000   6.3452   9.4726  ?   ?    25.496   10.359 0.000000 10.35856 
1 1 1  -26  -13    1 o  217.824   8.3152  548.398   41.445  521.730   58.283  575.679   58.949  211.481   12.072  222.322   11.606 -10.84084 16.74637 
1 1 1  -26  -13    2 o  293.748   9.4017  999.430   63.230  994.505   89.057  1004.43   89.788  291.486   13.363  292.921   13.407 -1.434753 18.92920 
1 1 1  -26  -13    3 f  261.455   12.854  800.130   76.809   0.0000   0.0000  800.130   76.809  ?   ?   261.455   12.854 0.000000 12.85432 
1 1 1  -26  -13    4 o   61.341   13.666   45.767   18.725   0.0000   0.0000   45.767   18.725  ?   ?    61.341   13.666 0.000000 13.66599 
1 1 1  -26  -13    5 o  106.707   11.616  134.250   27.957   0.0000   0.0000  134.250   27.957  ?   ?   106.707   11.616 0.000000 11.61616 
1 1 1  -26  -13    6 o   99.687   11.133  117.169   25.007  117.169   25.007   0.0000   0.0000   99.687   11.133  ?   ?  0.000000 11.13272 
1 1 1  -26  -13    7 o  152.257   7.9579  268.867   27.680  275.303   38.446  261.941   39.885  153.262   11.016  149.251   11.752 4.011841 16.10765 
1 1 1  -26  -13    8 o  152.568   8.5789  270.699   29.884  322.258   43.866  226.046   40.823  165.549   11.633  138.037   13.056 27.51181 17.48641 
1 1 1  -26  -13    9 o   26.415   11.204   0.6230   11.780   0.0000   0.0000   0.6230   11.780  ?   ?    26.415   11.204 0.000000 11.20431 
1 1 1  -26  -13   10 o   67.011   17.846   56.430   27.902   56.430   27.902   0.0000   0.0000   67.011   17.846  ?   ?  0.000000 17.84583 
1 1 1  -26  -13   11 o   48.377   17.615   24.566   25.315   24.566   25.315   0.0000   0.0000   48.377   17.615  ?   ?  0.000000 17.61471 
1 1 1  -26  -13   12 o  115.634   12.330  160.395   32.182   0.0000   0.0000  160.395   32.182  ?   ?   115.634   12.330 0.000000 12.33015 
1 1 1  -26  -13   13 o  109.450   9.4633  141.675   23.511  144.323   34.180  139.297   32.392  108.526   14.069  106.850   13.526 1.675690 19.51688 
1 1 1  -26  -13   14 o  107.246   9.3492  136.554   22.756  140.578   34.366  133.412   30.367  106.377   14.467  104.372   12.971 2.004799 19.43018 
1 1 1  -26  -13   15 o   87.177   9.2048   90.905   18.118   0.0000   0.0000   90.905   18.118  ?   ?    87.177   9.2048 0.000000 9.204795 
1 1 1  -26  -13   16 o   70.603   9.9285   60.743   15.626   0.0000   0.0000   60.743   15.626  ?   ?    70.603   9.9285 0.000000 9.928453 
1 1 1  -26  -13   17 o   80.108   8.8724   77.501   16.021   0.0000   0.0000   77.501   16.021  ?   ?    80.108   8.8724 0.000000 8.872434 
1 1 1  -26  -13   18 o   58.620   10.254   42.965   13.278   0.0000   0.0000   42.965   13.278  ?   ?    58.620   10.254 0.000000 10.25418 
1 1 1  -26  -13   19 o   76.153   19.014   86.431   33.090   0.0000   0.0000   86.431   33.090  ?   ?    76.153   19.014 0.000000 19.01386 
1 1 1  -26  -13   20 o   27.294   13.055 -22.6005   23.114   0.0000   0.0000 -22.6005   23.114  ?   ?    27.294   13.055 0.000000 13.05517 
1 1 1  -26  -13   21 o   62.052   10.012   49.237   13.758   0.0000   0.0000   49.237   13.758  ?   ?    62.052   10.012 0.000000 10.01208 
1 1 1  -26  -13   22 o   55.841   9.9719   40.436   12.297   0.0000   0.0000   40.436   12.297  ?   ?    55.841   9.9719 0.000000 9.971865 
1 1 1  -26  -13   23 o   33.146   11.036   14.374   9.8142   0.0000   0.0000   14.374   9.8142  ?   ?    33.146   11.036 0.000000 11.03566 
1 1 1  -26  -13   24 o   76.556   10.834   78.348   18.484   0.0000   0.0000   78.348   18.484  ?   ?    76.556   10.834 0.000000 10.83438 
1 1 1  -26  -13   25 o   70.800   9.5934   66.162   15.170   0.0000   0.0000   66.162   15.170  ?   ?    70.800   9.5934 0.000000 9.593370 
1 1 1  -26  -13   27 o   71.668   9.4368   68.733   15.128   0.0000   0.0000   68.733   15.128  ?   ?    71.668   9.4368 0.000000 9.436774 
1 1 1  -26  -12    1 o   55.939   8.8176   36.989   10.933   40.983   15.494   33.028   15.430   58.367   11.982   52.252   12.948 6.114803 17.64121 
1 1 1  -26  -12    2 o  174.274   7.8299  350.983   31.202  352.179   44.055  349.779   44.197  173.859   11.112  173.243   11.188 0.6150360 15.76849 
1 1 1  -26  -12    3 o   44.416   9.8137   23.728   9.7259   26.418   13.639   20.946   13.873   46.802   12.483   42.339   13.025 4.462959 18.04110 
1 1 1  -26  -12    4 f  186.947   11.603  408.254   49.481   0.0000   0.0000  408.254   49.481  ?   ?   186.947   11.603 0.000000 11.60287 
1 1 1  -26  -12    6 o   73.721   8.5331   63.690   14.155   77.008   19.255   48.029   20.880   80.712   10.668   62.650   14.779 18.06173 18.22695 
1 1 1  -26  -12    7 o  142.104   7.9212  234.151   25.702  249.847   35.692  217.243   37.043  146.120   10.730  135.837   12.020 10.28300 16.11227 
1 1 1  -26  -12    8 o  183.039   11.905  393.593   49.684   0.0000   0.0000  393.593   49.684  ?   ?   183.039   11.905 0.000000 11.90522 
1 1 1  -26  -12    9 o  172.226   8.6496  344.935   34.041  434.811   49.575  264.754   46.825  192.486   11.284  149.102   13.858 43.38405 17.87107 
1 1 1  -26  -12   10 o   79.312   10.128   74.521   17.996   66.470   28.901   79.620   22.998   72.835   17.523   81.295   12.760 -8.459633 21.67669 
1 1 1  -26  -12   11 o  179.466   12.611  382.215   51.555  382.215   51.555   0.0000   0.0000  179.466   12.611  ?   ?  0.000000 12.61150 
1 1 1  -26  -12   12 o   84.019   16.130   88.043   29.938   88.043   29.938   0.0000   0.0000   84.019   16.130  ?   ?  0.000000 16.12986 
1 1 1  -26  -12   13 o   77.767   11.125   72.831   19.269   75.072   28.768   71.007   25.950   76.871   16.795   75.177   15.570 1.694008 22.90251 
1 1 1  -26  -12   14 o   64.426   12.997   51.607   18.533   92.438   28.397   21.311   24.461   85.886   14.967   45.665   17.187 40.22138 22.79022 
1 1 1  -26  -12   15 o  141.155   6.8291  232.832   22.033  272.170   39.840  215.499   26.445  149.972   11.680  135.037   8.5871 14.93555 14.49694 
1 1 1  -26  -12   16 o   61.518   10.344   46.461   14.070   0.0000   0.0000   46.461   14.070  ?   ?    61.518   10.344 0.000000 10.34383 
1 1 1  -26  -12   17 o  123.596   15.529  198.490   43.030   0.0000   0.0000  198.490   43.030  ?   ?   123.596   15.529 0.000000 15.52868 
1 1 1  -26  -12   18 o   76.256   9.2959   70.924   15.915   0.0000   0.0000   70.924   15.915  ?   ?    76.256   9.2959 0.000000 9.295884 
1 1 1  -26  -12   19 o   94.076   8.5770  107.290   18.294   0.0000   0.0000  107.290   18.294  ?   ?    94.076   8.5770 0.000000 8.576962 
1 1 1  -26  -12   20 f   88.916   18.708  117.557   36.924   0.0000   0.0000  117.557   36.924  ?   ?    88.916   18.708 0.000000 18.70811 
1 1 1  -26  -12   21 f  102.156   17.850  155.295   40.282   0.0000   0.0000  155.295   40.282  ?   ?   102.156   17.850 0.000000 17.84996 
1 1 1  -26  -12   22 o   43.370   11.529   25.386   11.659   0.0000   0.0000   25.386   11.659  ?   ?    43.370   11.529 0.000000 11.52917 
1 1 1  -26  -12   23 o   51.066   10.949   34.867   12.432   0.0000   0.0000   34.867   12.432  ?   ?    51.066   10.949 0.000000 10.94865 
1 1 1  -26  -12   24 o   72.016   10.913   69.079   17.454   0.0000   0.0000   69.079   17.454  ?   ?    72.016   10.913 0.000000 10.91345 
1 1 1  -26  -12   26 o   21.802   9.6432  -0.0817   9.5011   0.0000   0.0000  -0.0817   9.5011  ?   ?    21.802   9.6432 0.000000 9.643206 
1 1 1  -26  -12   27 o   31.552   11.466   13.482   10.719   0.0000   0.0000   13.482   10.719  ?   ?    31.552   11.466 0.000000 11.46607 
1 1 1  -26  -11    1 o   18.644   8.3788  -3.6429   7.4760 -17.9854   9.6096   18.347   11.899   16.167   7.8942   39.641   12.038 -23.47362 14.39518 
1 1 1  -26  -11    2 o  203.378   8.1566  477.885   37.951  452.151   53.416  504.117   53.931  196.938   11.887  208.136   11.346 -11.19830 16.43243 
1 1 1  -26  -11    3 o  182.443   7.9752  384.724   33.275  350.545   46.673  420.053   47.452  173.261   11.822  189.971   10.942 -16.71063 16.10861 
1 1 1  -26  -11    4 o  224.048   12.120  586.183   62.017   0.0000   0.0000  586.183   62.017  ?   ?   224.048   12.120 0.000000 12.11968 
1 1 1  -26  -11    5 o  147.035   11.312  252.886   37.835   0.0000   0.0000  252.886   37.835  ?   ?   147.035   11.312 0.000000 11.31167 
1 1 1  -26  -11    6 o   37.802   13.478   14.497   14.728   0.0000   0.0000   14.497   14.728  ?   ?    37.802   13.478 0.000000 13.47759 
1 1 1  -26  -11    7 o   55.176   14.250   37.141   18.150   0.0000   0.0000   37.141   18.150  ?   ?    55.176   14.250 0.000000 14.24997 
1 1 1  -26  -11    8 o  221.593   8.5901  569.471   43.554  578.225   61.023  560.380   62.183  222.059   12.033  218.413   12.471 3.645340 17.32944 
1 1 1  -26  -11    9 o  203.109   8.4345  478.797   39.187  520.588   54.837  435.185   56.019  210.741   11.393  192.065   12.796 18.67636 17.13301 
1 1 1  -26  -11   10 o  186.023   12.600  408.878   53.414  408.878   53.414   0.0000   0.0000  186.023   12.600  ?   ?  0.000000 12.59958 
1 1 1  -26  -11   11 o  158.027   8.7549  291.104   31.592  313.126   45.653  270.866   43.764  162.604   12.339  151.001   12.762 11.60265 17.75177 
1 1 1  -26  -11   12 o   62.365   17.886   48.926   26.897   48.926   26.897   0.0000   0.0000   62.365   17.886  ?   ?  0.000000 17.88601 
1 1 1  -26  -11   13 o  126.230   13.394  192.477   38.168  192.477   38.168   0.0000   0.0000  126.230   13.394  ?   ?  0.000000 13.39387 
1 1 1  -26  -11   14 o  185.571   12.792  415.156   54.084   0.0000   0.0000  415.156   54.084  ?   ?   185.571   12.792 0.000000 12.79160 
1 1 1  -26  -11   15 o  243.935   9.5022  704.502   53.035  757.358   74.884  651.310   75.122  249.352   13.147  229.932   14.323 19.42058 19.44178 
1 1 1  -26  -11   16 o  215.357   8.6383  548.851   42.560   0.0000   0.0000  548.851   42.560  ?   ?   215.357   8.6383 0.000000 8.638270 
1 1 1  -26  -11   17 o  114.953   8.3837  157.345   21.941   0.0000   0.0000  157.345   21.941  ?   ?   114.953   8.3837 0.000000 8.383735 
1 1 1  -26  -11   18 o  125.983   8.0716  189.277   23.189   0.0000   0.0000  189.277   23.189  ?   ?   125.983   8.0716 0.000000 8.071553 
1 1 1  -26  -11   19 o   96.299   8.5006  112.012   18.574   0.0000   0.0000  112.012   18.574  ?   ?    96.299   8.5006 0.000000 8.500597 
1 1 1  -26  -11   20 o  100.555   8.5176  122.907   19.450   0.0000   0.0000  122.907   19.450  ?   ?   100.555   8.5176 0.000000 8.517639 
1 1 1  -26  -11   21 o   38.577   16.713   9.6729   27.259   0.0000   0.0000   9.6729   27.259  ?   ?    38.577   16.713 0.000000 16.71317 
1 1 1  -26  -11   22 o   77.610   20.018   99.181   35.849   0.0000   0.0000   99.181   35.849  ?   ?    77.610   20.018 0.000000 20.01812 
1 1 1  -26  -11   23 o   25.011   10.214   4.4860   9.2680   0.0000   0.0000   4.4860   9.2680  ?   ?    25.011   10.214 0.000000 10.21434 
1 1 1  -26  -11   24 o   20.713   9.2948  -2.2880   9.1617   0.0000   0.0000  -2.2880   9.1617  ?   ?    20.713   9.2948 0.000000 9.294759 
1 1 1  -26  -11   25 o   38.032   12.349   20.506   12.319   0.0000   0.0000   20.506   12.319  ?   ?    38.032   12.349 0.000000 12.34913 
1 1 1  -26  -11   26 o   22.767   9.9496   0.9383   9.8390   0.0000   0.0000   0.9383   9.8390  ?   ?    22.767   9.9496 0.000000 9.949590 
1 1 1  -26  -11   27 o   69.410   9.7827   64.289   15.135   0.0000   0.0000   64.289   15.135  ?   ?    69.410   9.7827 0.000000 9.782705 
1 1 1  -26  -10    1 o  143.975   7.6638  239.448   25.204  225.337   35.356  254.026   35.937  139.040   11.187  147.781   10.680 -8.741776 15.46632 
1 1 1  -26  -10    2 o  205.494   8.1870  487.739   38.490  434.602   54.220  541.721   54.649  193.013   12.318  215.918   11.078 -22.90454 16.56667 
1 1 1  -26  -10    3 o  105.683   7.7420  129.443   18.627  118.430   25.857  141.323   26.855  100.387   11.440  109.906   10.798 -9.518532 15.73104 
1 1 1  -26  -10    4 o  186.350   11.370  404.811   48.340  404.811   48.340   0.0000   0.0000  186.350   11.370  ?   ?  0.000000 11.36975 
1 1 1  -26  -10    5 f  164.229   11.351  314.970   42.472   0.0000   0.0000  314.970   42.472  ?   ?   164.229   11.351 0.000000 11.35085 
1 1 1  -26  -10    6 o   24.614   10.847  -3.2968   11.914   0.0000   0.0000  -3.2968   11.914  ?   ?    24.614   10.847 0.000000 10.84657 
1 1 1  -26  -10    7 o  124.613   11.456  182.309   32.359   0.0000   0.0000  182.309   32.359  ?   ?   124.613   11.456 0.000000 11.45558 
1 1 1  -26  -10    8 o   83.925   8.3766   82.271   15.901   72.942   21.786   92.907   23.261   78.024   12.610   88.489   11.757 -10.46512 17.24078 
1 1 1  -26  -10    9 o  126.402   7.9869  185.554   23.025  185.232   32.037  185.898   33.115  125.494   11.256  125.614   11.632 -0.1198730 16.18598 
1 1 1  -26  -10   10 o   74.319   11.061   65.860   18.272   42.227   28.240   82.879   23.965   59.138   18.646   83.003   13.023 -23.86434 22.74304 
1 1 1  -26  -10   11 o  219.549   8.9550  561.106   44.976  640.333   64.605  486.595   62.652  233.096   12.132  202.401   13.581 30.69472 18.21087 
1 1 1  -26  -10   12 o  128.196   14.056  197.914   40.632  197.914   40.632   0.0000   0.0000  128.196   14.056  ?   ?  0.000000 14.05608 
1 1 1  -26  -10   13 f  174.759   12.858  365.244   51.152  365.244   51.152   0.0000   0.0000  174.759   12.858  ?   ?  0.000000 12.85803 
1 1 1  -26  -10   14 o  187.984   12.960  425.562   55.511  425.562   55.511   0.0000   0.0000  187.984   12.960  ?   ?  0.000000 12.96049 
1 1 1  -26  -10   15 o  180.370   8.9959  383.782   37.080  404.493   53.003  363.928   51.893  182.629   12.740  172.847   13.196 9.782135 18.34213 
1 1 1  -26  -10   16 o  148.262   9.0948  261.062   30.763  268.986   44.293  253.678   42.758  147.708   13.220  143.473   13.146 4.235016 18.64409 
1 1 1  -26  -10   17 o  100.866   8.5911  121.346   19.676   0.0000   0.0000  121.346   19.676  ?   ?   100.866   8.5911 0.000000 8.591084 
1 1 1  -26  -10   18 o   97.892   8.6079  114.968   19.121   0.0000   0.0000  114.968   19.121  ?   ?    97.892   8.6079 0.000000 8.607940 
1 1 1  -26  -10   19 o   43.315   12.646   24.281   13.337   0.0000   0.0000   24.281   13.337  ?   ?    43.315   12.646 0.000000 12.64642 
1 1 1  -26  -10   20 o  133.905   8.1885  216.025   25.016   0.0000   0.0000  216.025   25.016  ?   ?   133.905   8.1885 0.000000 8.188501 
1 1 1  -26  -10   21 o   76.167   9.1365   71.830   15.635   0.0000   0.0000   71.830   15.635  ?   ?    76.167   9.1365 0.000000 9.136484 
1 1 1  -26  -10   22 o   39.697   17.033   13.552   27.785   0.0000   0.0000   13.552   27.785  ?   ?    39.697   17.033 0.000000 17.03280 
1 1 1  -26  -10   23 o   48.820   19.622   37.420   33.582   0.0000   0.0000   37.420   33.582  ?   ?    48.820   19.622 0.000000 19.62179 
1 1 1  -26  -10   25 o   61.744   10.159   50.320   13.880   0.0000   0.0000   50.320   13.880  ?   ?    61.744   10.159 0.000000 10.15885 
1 1 1  -26  -10   26 o   42.179   12.265   25.776   12.567   0.0000   0.0000   25.776   12.567  ?   ?    42.179   12.265 0.000000 12.26510 
1 1 1  -26  -10   27 o   28.379   11.164   8.9003   10.648   0.0000   0.0000   8.9003   10.648  ?   ?    28.379   11.164 0.000000 11.16395 
1 1 1  -26   -9    1 f  238.531   8.5736  656.887   46.806  644.374   66.112  669.462   66.276  235.353   12.296  239.961   12.087 -4.608566 17.24211 
1 1 1  -26   -9    2 o  369.834   10.654  1584.54   90.232  1421.77  127.529  1747.72  127.687  347.974   16.030  386.737   14.428 -38.76273 21.56642 
1 1 1  -26   -9    3 o  241.394   12.296  678.998   67.820  678.998   67.820   0.0000   0.0000  241.394   12.296  ?   ?  0.000000 12.29598 
1 1 1  -26   -9    4 o  269.817   9.0586  842.192   55.952  763.232   78.931  921.944   79.326  255.393   13.530  281.232   12.334 -25.83859 18.30808 
1 1 1  -26   -9    5 o  267.570   12.948  836.999   79.188   0.0000   0.0000  836.999   79.188  ?   ?   267.570   12.948 0.000000 12.94832 
1 1 1  -26   -9    6 o   95.364   11.248  107.106   24.117   0.0000   0.0000  107.106   24.117  ?   ?    95.364   11.248 0.000000 11.24798 
1 1 1  -26   -9    7 o  255.830   12.851  766.606   75.128   0.0000   0.0000  766.606   75.128  ?   ?   255.830   12.851 0.000000 12.85116 
1 1 1  -26   -9    8 o  153.966   11.501  277.755   40.299   0.0000   0.0000  277.755   40.299  ?   ?   153.966   11.501 0.000000 11.50058 
1 1 1  -26   -9    9 o  211.748   8.5672  520.017   41.501  457.136   57.845  586.719   59.576  197.048   12.876  223.850   11.650 -26.80290 17.36384 
1 1 1  -26   -9   10 o  229.133   8.7463  609.672   45.858  549.613   64.356  671.623   65.362  215.813   13.069  239.186   11.958 -23.37233 17.71454 
1 1 1  -26   -9   11 o  101.747   9.6099  121.506   22.150  141.005   33.487  106.338   29.533  108.426   13.783   93.819   14.173 14.60731 19.76996 
1 1 1  -26   -9   12 o  152.835   8.5788  272.366   29.937  274.729   42.519  270.042   42.158  152.158   12.294  150.844   12.298 1.312958 17.38911 
1 1 1  -26   -9   13 o  192.812   12.518  442.638   55.031  442.638   55.031   0.0000   0.0000  192.812   12.518  ?   ?  0.000000 12.51785 
1 1 1  -26   -9   14 o   52.542   18.047   32.675   26.255   32.675   26.255   0.0000   0.0000   52.542   18.047  ?   ?  0.000000 18.04747 
1 1 1  -26   -9   15 f  119.916   9.4637  170.467   25.805  220.592   38.119  128.065   35.060  134.949   12.463  100.935   15.659 34.01347 20.01314 
1 1 1  -26   -9   16 o  117.254   9.4207  163.805   25.110  180.833   36.895  149.113   34.271  120.886   13.546  109.402   13.984 11.48450 19.46919 
1 1 1  -26   -9   17 o  179.366   6.8072  376.795   27.940  459.138   52.584  344.403   32.980  193.902   11.887  170.480   8.4653 23.42165 14.59307 
1 1 1  -26   -9   18 o   89.115   8.8383   95.476   17.818   0.0000   0.0000   95.476   17.818  ?   ?    89.115   8.8383 0.000000 8.838310 
1 1 1  -26   -9   19 o   85.454   8.8955   88.416   17.171   0.0000   0.0000   88.416   17.171  ?   ?    85.454   8.8955 0.000000 8.895542 
1 1 1  -26   -9   20 o   24.594   10.340   2.1792   9.8886   0.0000   0.0000   2.1792   9.8886  ?   ?    24.594   10.340 0.000000 10.33993 
1 1 1  -26   -9   21 o  107.284   8.3174  139.779   20.296   0.0000   0.0000  139.779   20.296  ?   ?   107.284   8.3174 0.000000 8.317371 
1 1 1  -26   -9   22 o   69.756   19.890   78.795   33.355   0.0000   0.0000   78.795   33.355  ?   ?    69.756   19.890 0.000000 19.88977 
1 1 1  -26   -9   23 o   75.994   19.812   94.605   34.865   0.0000   0.0000   94.605   34.865  ?   ?    75.994   19.812 0.000000 19.81248 
1 1 1  -26   -9   24 o   35.310   11.823   16.358   11.263   0.0000   0.0000   16.358   11.263  ?   ?    35.310   11.823 0.000000 11.82347 
1 1 1  -26   -9   25 o   9.9771   5.0624 -21.2759   5.9874   0.0000   0.0000 -21.2759   5.9874  ?   ?    9.9771   5.0624 0.000000 5.062362 
1 1 1  -26   -9   26 o   23.469   10.153   1.5793   10.032   0.0000   0.0000   1.5793   10.032  ?   ?    23.469   10.153 0.000000 10.15338 
1 1 1  -26   -9   27 o   43.784   12.348   27.811   12.927   0.0000   0.0000   27.811   12.927  ?   ?    43.784   12.348 0.000000 12.34802 
1 1 1  -26   -8    1 o  299.767   9.4654  1038.21   64.965  982.227   91.832  1094.30   91.916  290.257   13.841  306.666   13.105 -16.40909 19.06065 
1 1 1  -26   -8    2 o  210.298   11.709  514.265   56.226  514.265   56.226   0.0000   0.0000  210.298   11.709  ?   ?  0.000000 11.70897 
1 1 1  -26   -8    3 o  115.233   7.6858  153.675   20.187  138.481   28.130  169.809   28.987  108.698   11.461  120.662   10.586 -11.96413 15.60229 
1 1 1  -26   -8    4 o  205.556   11.770  492.259   55.231   0.0000   0.0000  492.259   55.231  ?   ?   205.556   11.770 0.000000 11.76988 
1 1 1  -26   -8    5 o   43.333   10.468   22.625   10.281   21.714   13.732   23.787   15.510   42.943   12.908   45.028   13.757 -2.084572 18.86499 
1 1 1  -26   -8    6 o  190.073   11.530  421.474   50.002   0.0000   0.0000  421.474   50.002  ?   ?   190.073   11.530 0.000000 11.52972 
1 1 1  -26   -8    7 o  332.595   14.519  1300.53  110.437   0.0000   0.0000  1300.53  110.437  ?   ?   332.595   14.519 0.000000 14.51930 
1 1 1  -26   -8    8 o   44.691   15.095   22.121   18.356   0.0000   0.0000   22.121   18.356  ?   ?    44.691   15.095 0.000000 15.09515 
1 1 1  -26   -8    9 o  106.256   8.2082  131.336   19.839  136.908   26.863  124.650   29.425  107.883   11.016  102.420   12.812 5.462555 16.89687 
1 1 1  -26   -8   10 o   89.656   13.391   96.448   26.681   0.0000   0.0000   96.448   26.681  ?   ?    89.656   13.391 0.000000 13.39105 
1 1 1  -26   -8   11 o   83.667   8.7990   82.092   16.624   82.747   23.471   81.431   23.550   83.012   12.740   82.288   12.908 0.7241135 18.13648 
1 1 1  -26   -8   12 o  129.268   8.7268  195.095   25.710  199.718   37.023  190.790   35.729  129.533   12.628  126.639   12.469 2.894684 17.74643 
1 1 1  -26   -8   13 o  207.794   8.9804  504.377   42.678  579.542   61.043  432.504   59.691  221.116   12.088  189.965   13.801 31.15137 18.34661 
1 1 1  -26   -8   14 o   80.679   16.570   82.249   29.621   82.249   29.621   0.0000   0.0000   80.679   16.570  ?   ?  0.000000 16.57039 
1 1 1  -26   -8   15 o   90.676   15.991  103.903   32.027  103.903   32.027   0.0000   0.0000   90.676   15.991  ?   ?  0.000000 15.99123 
1 1 1  -26   -8   16 f  142.259   9.2120  240.031   29.881  268.601   42.782  212.817   41.753  148.339   12.703  130.995   14.127 17.34387 18.99825 
1 1 1  -26   -8   17 o   91.899   10.140  102.067   21.008  105.611   31.453   99.212   28.227   90.427   15.744   88.368   14.431 2.059204 21.35756 
1 1 1  -26   -8   18 o  144.126   8.1728  246.645   26.892   0.0000   0.0000  246.645   26.892  ?   ?   144.126   8.1728 0.000000 8.172766 
1 1 1  -26   -8   19 o   22.077   9.7516  -2.0243   9.6845   0.0000   0.0000  -2.0243   9.6845  ?   ?    22.077   9.7516 0.000000 9.751601 
1 1 1  -26   -8   20 o   30.531   11.589   9.2339   11.177   0.0000   0.0000   9.2339   11.177  ?   ?    30.531   11.589 0.000000 11.58917 
1 1 1  -26   -8   21 o  107.792   8.3449  140.874   20.460   0.0000   0.0000  140.874   20.460  ?   ?   107.792   8.3449 0.000000 8.344936 
1 1 1  -26   -8   24 o   29.360   13.873 -15.2404   24.559   0.0000   0.0000 -15.2404   24.559  ?   ?    29.360   13.873 0.000000 13.87335 
1 1 1  -26   -8   25 o   26.342   10.412   6.5057   9.3023   0.0000   0.0000   6.5057   9.3023  ?   ?    26.342   10.412 0.000000 10.41243 
1 1 1  -26   -8   26 o   41.877   11.859   24.703   11.898   0.0000   0.0000   24.703   11.898  ?   ?    41.877   11.859 0.000000 11.85881 
1 1 1  -26   -8   27 o   18.001   8.0859  -2.0039   6.9532   0.0000   0.0000  -2.0039   6.9532  ?   ?    18.001   8.0859 0.000000 8.085852 
1 1 1  -26   -7    1 o  208.063   11.656  502.802   55.373  502.802   55.373   0.0000   0.0000  208.063   11.656  ?   ?  0.000000 11.65578 
1 1 1  -26   -7    2 o  113.139   7.6874  148.092   19.820  121.982   27.633  175.758   28.444  101.877   12.066  122.903   10.187 -21.02647 15.79112 
1 1 1  -26   -7    3 o  189.620   8.0615  415.183   34.963  380.439   49.216  450.583   49.678  180.691   11.948  196.932   11.048 -16.24057 16.27359 
1 1 1  -26   -7    4 o  149.415   7.7829  258.004   26.566  210.172   37.284  307.336   37.864  133.946   12.278  162.657   10.206 -28.71118 15.96622 
1 1 1  -26   -7    5 o  215.555   8.3548  537.012   41.207  546.689   58.367  527.395   58.185  216.610   11.799  212.688   11.982 3.922058 16.81591 
1 1 1  -26   -7    6 o  215.898   8.4184  538.989   41.586  523.500   58.575  554.729   59.049  211.779   12.116  218.106   11.855 -6.326797 16.95053 
1 1 1  -26   -7    7 o  216.096   12.120  545.488   59.802   0.0000   0.0000  545.488   59.802  ?   ?   216.096   12.120 0.000000 12.12040 
1 1 1  -26   -7    8 o  140.802   11.736  232.460   37.536   0.0000   0.0000  232.460   37.536  ?   ?   140.802   11.736 0.000000 11.73550 
1 1 1  -26   -7    9 o  170.474   11.895  340.760   46.195   0.0000   0.0000  340.760   46.195  ?   ?   170.474   11.895 0.000000 11.89514 
1 1 1  -26   -7   10 o  175.652   8.3178  357.886   33.398  358.714   46.802  357.027   47.675  174.836   11.745  174.334   12.002 0.5022888 16.79307 
1 1 1  -26   -7   11 o  132.068   8.2721  202.809   24.919  246.645   34.743  156.368   35.760  145.091   10.517  114.328   13.932 30.76318 17.45547 
1 1 1  -26   -7   12 o  162.222   12.451  311.712   45.950  311.712   45.950   0.0000   0.0000  162.222   12.451  ?   ?  0.000000 12.45111 
1 1 1  -26   -7   13 o  194.540   8.7575  441.576   38.956  443.047   55.373  440.135   54.815  193.076   12.579  192.487   12.490 0.5896912 17.72621 
1 1 1  -26   -7   14 o  196.712   8.9336  453.187   40.181  518.133   57.517  391.276   56.157  208.558   12.082  180.168   13.699 28.39041 18.26572 
1 1 1  -26   -7   15 o   30.913   14.050 -10.5552   21.727 -10.5552   21.727   0.0000   0.0000   30.913   14.050  ?   ?  0.000000 14.04966 
1 1 1  -26   -7   16 o   53.639   18.861   35.161   28.760   35.161   28.760   0.0000   0.0000   53.639   18.861  ?   ?  0.000000 18.86133 
1 1 1  -26   -7   17 f   61.374   12.514   47.352   17.009   56.307   26.860   41.358   21.976   64.887   17.611   56.235   16.179 8.652092 23.91479 
1 1 1  -26   -7   18 o  144.524   9.3297  250.237   30.745  288.945   45.528  217.785   41.687  152.167   13.181  131.248   14.074 20.91902 19.28305 
1 1 1  -26   -7   19 o   50.501   11.503   32.437   13.019   0.0000   0.0000   32.437   13.019  ?   ?    50.501   11.503 0.000000 11.50314 
1 1 1  -26   -7   20 f  137.450   8.1805  226.443   25.660   0.0000   0.0000  226.443   25.660  ?   ?   137.450   8.1805 0.000000 8.180545 
1 1 1  -26   -7   21 f   47.408   11.896   29.424   12.907   0.0000   0.0000   29.424   12.907  ?   ?    47.408   11.896 0.000000 11.89646 
1 1 1  -26   -7   22 o   69.524   10.884   61.811   16.779   0.0000   0.0000   61.811   16.779  ?   ?    69.524   10.884 0.000000 10.88426 
1 1 1  -26   -7   23 o   74.337   9.0147   68.705   15.049   0.0000   0.0000   68.705   15.049  ?   ?    74.337   9.0147 0.000000 9.014695 
1 1 1  -26   -7   24 o   45.640   18.951   28.276   32.609   0.0000   0.0000   28.276   32.609  ?   ?    45.640   18.951 0.000000 18.95116 
1 1 1  -26   -7   25 o   35.596   16.002   4.8885   27.293   0.0000   0.0000   4.8885   27.293  ?   ?    35.596   16.002 0.000000 16.00217 
1 1 1  -26   -7   26 o   50.148   10.545   33.739   11.738   0.0000   0.0000   33.739   11.738  ?   ?    50.148   10.545 0.000000 10.54530 
1 1 1  -26   -7   27 o   39.138   11.026   21.061   10.313   0.0000   0.0000   21.061   10.313  ?   ?    39.138   11.026 0.000000 11.02585 
1 1 1  -26   -6    1 o  296.528   9.4092  1015.40   63.881  971.672   90.364  1059.08   90.318  288.870   13.685  301.809   13.085 -12.93878 18.93371 
1 1 1  -26   -6    2 o  249.175   8.7440  716.822   49.870  677.294   70.513  756.382   70.541  241.204   12.798  255.139   12.095 -13.93552 17.60905 
1 1 1  -26   -6    3 o  142.486   10.879  236.342   35.267   0.0000   0.0000  236.342   35.267  ?   ?   142.486   10.879 0.000000 10.87902 
1 1 1  -26   -6    4 o  219.005   8.3737  553.995   41.963  515.514   59.413  592.300   59.277  210.290   12.379  225.710   11.494 -15.41960 16.89234 
1 1 1  -26   -6    5 o  162.806   7.8983  306.320   29.390  319.762   41.366  292.617   41.765  165.734   10.949  158.365   11.584 7.369812 15.93974 
1 1 1  -26   -6    6 o   84.262   8.1845   82.681   15.611   66.019   21.499  101.262   22.704   74.212   13.117   92.834   10.874 -18.62207 17.03790 
1 1 1  -26   -6    7 f  206.694   8.4497  494.217   39.953  472.201   55.997  517.046   57.022  201.028   12.208  210.498   11.865 -9.470352 17.02394 
1 1 1  -26   -6    8 o  122.279   11.953  175.766   33.080   0.0000   0.0000  175.766   33.080  ?   ?   122.279   11.953 0.000000 11.95329 
1 1 1  -26   -6    9 o  152.839   11.831  274.009   41.129   0.0000   0.0000  274.009   41.129  ?   ?   152.839   11.831 0.000000 11.83051 
1 1 1  -26   -6   10 o  156.468   8.3099  284.047   29.700  266.655   41.846  301.701   42.161  150.525   12.232  160.390   11.544 -9.864395 16.81908 
1 1 1  -26   -6   11 o  108.277   8.6398  136.733   21.268  127.294   29.900  146.399   30.258  103.352   12.900  111.188   12.064 -7.836395 17.66197 
1 1 1  -26   -6   12 o  204.771   8.6664  487.784   40.591  484.765   56.946  490.903   57.872  202.631   12.317  203.853   12.443 -1.222382 17.50854 
1 1 1  -26   -6   13 o   22.206   10.217  -8.6749   11.966   8.3170   18.957 -19.9298   15.428   36.601   14.731   22.466   10.724 14.13557 18.22135 
1 1 1  -26   -6   14 o   36.341   13.006   13.756   13.729   26.589   20.875   3.9749   18.225   47.751   16.098   33.800   14.112 13.95187 21.40735 
1 1 1  -26   -6   15 f   87.318   14.562   94.779   28.123   94.779   28.123   0.0000   0.0000   87.318   14.562  ?   ?  0.000000 14.56209 
1 1 1  -26   -6   16 o  193.392   13.513  457.344   59.530  457.344   59.530   0.0000   0.0000  193.392   13.513  ?   ?  0.000000 13.51258 
1 1 1  -26   -6   17 o   71.750   17.269   68.272   28.060   68.272   28.060   0.0000   0.0000   71.750   17.269  ?   ?  0.000000 17.26897 
1 1 1  -26   -6   18 o   45.574   13.056   26.423   14.340 -18.6548   26.049   46.023   17.176   31.424   14.670   60.131   12.850 -28.70732 19.50194 
1 1 1  -26   -6   19 o  114.265   7.9449  155.352   20.682   0.0000   0.0000  155.352   20.682  ?   ?   114.265   7.9449 0.000000 7.944941 
1 1 1  -26   -6   20 o   28.673   11.037   7.5190   10.231   0.0000   0.0000   7.5190   10.231  ?   ?    28.673   11.037 0.000000 11.03709 
1 1 1  -26   -6   22 o   41.484   11.364   22.496   11.124   0.0000   0.0000   22.496   11.124  ?   ?    41.484   11.364 0.000000 11.36405 
1 1 1  -26   -6   23 o   92.099   8.5246  104.019   17.794   0.0000   0.0000  104.019   17.794  ?   ?    92.099   8.5246 0.000000 8.524581 
1 1 1  -26   -6   24 o   73.754   9.1761   68.152   15.180   0.0000   0.0000   68.152   15.180  ?   ?    73.754   9.1761 0.000000 9.176076 
1 1 1  -26   -6   25 o   34.920   15.661   3.8657   25.971   0.0000   0.0000   3.8657   25.971  ?   ?    34.920   15.661 0.000000 15.66101 
1 1 1  -26   -6   26 o   34.490   15.117   8.0271   22.860   0.0000   0.0000   8.0271   22.860  ?   ?    34.490   15.117 0.000000 15.11720 
1 1 1  -26   -6   27 o   39.808   15.905   21.877   21.931   0.0000   0.0000   21.877   21.931  ?   ?    39.808   15.905 0.000000 15.90545 
1 1 1  -26   -5    1 o  223.953   8.3739  578.564   42.916  579.630   60.766  577.504   60.619  223.438   11.906  223.029   11.899 0.4094849 16.83314 
1 1 1  -26   -5    2 o  247.077   12.321  709.607   69.567   0.0000   0.0000  709.607   69.567  ?   ?   247.077   12.321 0.000000 12.32091 
1 1 1  -26   -5    3 o  288.378   9.3463  961.022   61.706  878.821   87.265  1043.22   87.265  274.393   13.918  299.442   12.742 -25.04932 18.86979 
1 1 1  -26   -5    4 o  146.891   7.7649  249.298   26.055  238.034   36.608  260.861   37.091  142.893   11.266  149.709   10.882 -6.815262 15.66345 
1 1 1  -26   -5    5 o  296.912   9.5274  1019.95   64.765  957.338   91.503  1082.81   91.680  286.104   13.994  304.662   13.158 -18.55777 19.20803 
1 1 1  -26   -5    6 o  156.275   8.0135  282.396   28.613  259.026   39.703  307.651   41.272  148.895   11.726  162.486   11.147 -13.59090 16.17928 
1 1 1  -26   -5    7 o  157.140   8.0387  285.663   28.862  299.538   40.060  270.687   41.619  160.298   10.968  152.081   12.036 8.216690 16.28320 
1 1 1  -26   -5    8 o  204.586   12.180  489.361   56.866   0.0000   0.0000  489.361   56.866  ?   ?   204.586   12.180 0.000000 12.18014 
1 1 1  -26   -5    9 o  115.053   11.618  155.728   30.224   0.0000   0.0000  155.728   30.224  ?   ?   115.053   11.618 0.000000 11.61837 
1 1 1  -26   -5   10 o  104.920   11.846  130.061   27.995   0.0000   0.0000  130.061   27.995  ?   ?   104.920   11.846 0.000000 11.84604 
1 1 1  -26   -5   11 o  108.597   8.6394  137.515   21.331  130.844   29.999  144.337   30.337  104.869   12.739  110.374   12.193 -5.505287 17.63391 
1 1 1  -26   -5   12 o  167.920   8.4569  327.956   32.450  322.826   45.814  333.121   45.969  165.323   12.174  168.015   12.014 -2.692169 17.10369 
1 1 1  -26   -5   13 o   45.136   12.405   24.837   13.231   43.643   18.352   4.4814   19.093   59.466   13.738   34.855   14.489 24.61169 19.96714 
1 1 1  -26   -5   14 o  125.857   8.9922  185.952   25.774  190.738   38.120  181.922   34.981  125.695   13.437  123.113   12.571 2.581406 18.40071 
1 1 1  -26   -5   15 o   91.478   9.8868   99.646   20.404  126.655   30.635   78.110   27.355  101.766   13.461   78.642   15.723 23.12361 20.69855 
1 1 1  -26   -5   16 f   72.119   16.857   67.515   27.368   67.515   27.368   0.0000   0.0000   72.119   16.857  ?   ?  0.000000 16.85745 
1 1 1  -26   -5   17 o  116.442   14.043  169.233   36.730  169.233   36.730   0.0000   0.0000  116.442   14.043  ?   ?  0.000000 14.04310 
1 1 1  -26   -5   18 o  173.046   9.0570  356.873   35.804  381.211   51.502  334.108   49.810  175.500   12.891  163.786   13.382 11.71324 18.58148 
1 1 1  -26   -5   19 o   88.926   10.869   97.332   21.697   97.240   33.165   97.401   28.688   84.418   17.704   86.410   15.028 -1.991806 23.22212 
1 1 1  -26   -5   21 o   27.365   10.865   5.9569   10.170   0.0000   0.0000   5.9569   10.170  ?   ?    27.365   10.865 0.000000 10.86483 
1 1 1  -26   -5   22 o  124.800   8.2989  188.717   23.608   0.0000   0.0000  188.717   23.608  ?   ?   124.800   8.2989 0.000000 8.298908 
1 1 1  -26   -5   23 o   93.158   8.4044  106.011   17.756   0.0000   0.0000  106.011   17.756  ?   ?    93.158   8.4044 0.000000 8.404400 
1 1 1  -26   -5   24 o  107.496   8.4192  141.899   20.582   0.0000   0.0000  141.899   20.582  ?   ?   107.496   8.4192 0.000000 8.419243 
1 1 1  -26   -5   25 o   34.539   10.880   15.637   9.6175   0.0000   0.0000   15.637   9.6175  ?   ?    34.539   10.880 0.000000 10.88001 
1 1 1  -26   -5   26 o   52.192   17.518   44.761   24.722   0.0000   0.0000   44.761   24.722  ?   ?    52.192   17.518 0.000000 17.51753 
1 1 1  -26   -4    1 o  340.227   14.363  1348.29  111.770   0.0000   0.0000  1348.29  111.770  ?   ?   340.227   14.363 0.000000 14.36266 
1 1 1  -26   -4    2 o  307.399   9.5808  1091.64   67.433  1064.77   95.698  1118.14   95.035  302.306   13.846  309.959   13.406 -7.653015 19.27240 
1 1 1  -26   -4    3 o   73.284   8.2357   62.659   13.597   54.322   18.782   71.838   19.708   67.357   12.627   77.975   11.359 -10.61794 16.98481 
1 1 1  -26   -4    4 o  299.585   9.5394  1037.71   65.432  987.751   92.648  1087.43   92.421  290.851   13.936  305.478   13.229 -14.62674 19.21482 
1 1 1  -26   -4    5 o  113.311   7.9773  148.727   20.589  121.425   28.183  179.981   30.153  101.513   12.365  124.227   10.692 -22.71386 16.34670 
1 1 1  -26   -4    6 o  185.204   8.1338  396.363   34.450  381.755   48.561  411.163   48.879  180.951   11.770  187.915   11.400 -6.963486 16.38612 
1 1 1  -26   -4    7 o  163.925   11.340  313.453   42.353  313.453   42.353   0.0000   0.0000  163.925   11.340  ?   ?  0.000000 11.34021 
1 1 1  -26   -4    8 o  155.722   8.1867  280.753   29.123  328.789   41.856  235.676   40.546  167.924   10.932  141.626   12.620 26.29811 16.69707 
1 1 1  -26   -4    9 o  122.222   12.040  175.811   33.297   0.0000   0.0000  175.811   33.297  ?   ?   122.222   12.040 0.000000 12.04003 
1 1 1  -26   -4   10 o  124.923   12.061  183.835   34.112   0.0000   0.0000  183.835   34.112  ?   ?   124.923   12.061 0.000000 12.06119 
1 1 1  -26   -4   12 o  131.998   8.3397  202.835   25.107  199.095   35.035  206.783   35.997  129.741   11.912  132.209   12.008 -2.467728 16.91431 
1 1 1  -26   -4   13 o  132.475   8.4060  204.767   25.397  178.308   35.355  232.976   36.505  122.142   12.817  140.321   11.448 -18.17894 17.18527 
1 1 1  -26   -4   14 o   77.738   10.206   72.087   17.749   69.348   26.287   74.381   24.062   74.337   15.906   77.732   14.019 -3.394188 21.20206 
1 1 1  -26   -4   15 o  116.843   13.011  165.707   34.260  165.707   34.260   0.0000   0.0000  116.843   13.011  ?   ?  0.000000 13.01107 
1 1 1  -26   -4   16 o  168.554   8.7809  334.758   33.813  405.535   48.175  266.041   47.469  183.824   11.490  146.942   14.271 36.88135 18.32154 
1 1 1  -26   -4   17 o  180.857   13.260  402.098   54.594  402.098   54.594   0.0000   0.0000  180.857   13.260  ?   ?  0.000000 13.25999 
1 1 1  -26   -4   18 o  121.211   14.004  184.865   38.198  184.865   38.198   0.0000   0.0000  121.211   14.004  ?   ?  0.000000 14.00385 
1 1 1  -26   -4   19 o  157.886   9.1985  298.907   33.149  318.528   47.637  280.484   46.158  159.427   13.151  149.060   13.660 10.36781 18.96137 
1 1 1  -26   -4   20 o   50.734   9.1129   31.752   10.209   22.322   24.545   33.724   11.226   44.362   17.091   52.073   9.7630 -7.711227 19.68264 
1 1 1  -26   -4   21 o   49.893   11.226   31.985   12.529   0.0000   0.0000   31.985   12.529  ?   ?    49.893   11.226 0.000000 11.22617 
1 1 1  -26   -4   22 o   53.538   10.743   36.690   12.726   0.0000   0.0000   36.690   12.726  ?   ?    53.538   10.743 0.000000 10.74292 
1 1 1  -26   -4   23 o  166.558   8.2889  336.292   31.549   0.0000   0.0000  336.292   31.549  ?   ?   166.558   8.2889 0.000000 8.288872 
1 1 1  -26   -4   24 o  138.322   8.2202  233.539   25.948   0.0000   0.0000  233.539   25.948  ?   ?   138.322   8.2202 0.000000 8.220189 
1 1 1  -26   -4   25 o  137.839   8.0513  233.128   25.330   0.0000   0.0000  233.128   25.330  ?   ?   137.839   8.0513 0.000000 8.051251 
1 1 1  -26   -4   26 o   45.524   16.672   31.520   22.728   0.0000   0.0000   31.520   22.728  ?   ?    45.524   16.672 0.000000 16.67249 
1 1 1  -26   -3    1 o  159.676   7.7224  294.132   28.184  279.321   39.890  308.896   39.827  155.018   11.302  163.171   10.706 -8.152359 15.56822 
1 1 1  -26   -3    2 o  219.538   8.3047  556.046   41.721  534.697   59.352  576.899   58.658  214.489   12.120  222.964   11.515 -8.475479 16.71797 
1 1 1  -26   -3    3 o  132.070   7.6549  201.515   23.077  185.275   32.493  218.043   32.780  126.003   11.371  136.935   10.523 -10.93244 15.49306 
1 1 1  -26   -3    4 o   48.627   10.139   28.338   10.936   24.058   14.513   33.962   16.635   45.078   13.201   53.029   13.615 -7.951187 18.96407 
1 1 1  -26   -3    5 o  212.658   8.3911  522.358   40.827  511.756   57.697  532.990   57.779  209.634   12.057  214.016   11.823 -4.382141 16.88608 
1 1 1  -26   -3    6 o  115.367   11.089  155.653   28.967  155.653   28.967   0.0000   0.0000  115.367   11.089  ?   ?  0.000000 11.08917 
1 1 1  -26   -3    7 o   96.262   8.7755  107.892   19.153  116.075   27.281   99.938   26.895   99.175   12.260   91.705   13.171 7.470383 17.99381 
1 1 1  -26   -3    8 o   98.298   8.7924  112.546   19.604  128.131   27.981   97.521   27.474  104.285   11.918   90.374   13.689 13.91099 18.15055 
1 1 1  -26   -3    9 o  169.131   11.906  334.934   45.868   0.0000   0.0000  334.934   45.868  ?   ?   169.131   11.906 0.000000 11.90621 
1 1 1  -26   -3   10 o   78.525   13.862   74.395   24.042   0.0000   0.0000   74.395   24.042  ?   ?    78.525   13.862 0.000000 13.86225 
1 1 1  -26   -3   11 o  164.155   12.040  317.029   44.995   0.0000   0.0000  317.029   44.995  ?   ?   164.155   12.040 0.000000 12.04037 
1 1 1  -26   -3   12 o  111.395   12.445  147.594   31.238   0.0000   0.0000  147.594   31.238  ?   ?   111.395   12.445 0.000000 12.44481 
1 1 1  -26   -3   13 f   71.204   10.116   60.396   16.048   59.354   22.580   61.459   22.813   69.299   14.671   70.569   14.584 -1.269638 20.68648 
1 1 1  -26   -3   14 o  147.876   8.5012  255.731   28.697  301.770   40.524  209.418   40.644  159.571   11.148  131.678   13.663 27.89316 17.63386 
1 1 1  -26   -3   15 o  127.802   8.7999  192.157   25.624  183.789   36.868  199.978   35.640  122.987   13.287  128.894   12.207 -5.906944 18.04333 
1 1 1  -26   -3   16 o  104.729   9.0713  129.982   21.564  119.561   31.077  139.661   29.948   98.126   14.230  107.106   12.427 -8.980339 18.89259 
1 1 1  -26   -3   17 o  105.429   13.965  138.698   32.923  138.698   32.923   0.0000   0.0000  105.429   13.965  ?   ?  0.000000 13.96491 
1 1 1  -26   -3   18 o  109.200   14.453  151.031   35.293  151.031   35.293   0.0000   0.0000  109.200   14.453  ?   ?  0.000000 14.45282 
1 1 1  -26   -3   19 o  167.672   13.526  353.482   51.551  353.482   51.551   0.0000   0.0000  167.672   13.526  ?   ?  0.000000 13.52612 
1 1 1  -26   -3   20 o   59.796   17.833   50.171   26.288   50.171   26.288   0.0000   0.0000   59.796   17.833  ?   ?  0.000000 17.83328 
1 1 1  -26   -3   21 o   68.513   8.8090   57.331   13.516   0.0000   0.0000   57.331   13.516  ?   ?    68.513   8.8090 0.000000 8.809014 
1 1 1  -26   -3   22 o   99.185   8.6476  119.643   19.466   0.0000   0.0000  119.643   19.466  ?   ?    99.185   8.6476 0.000000 8.647589 
1 1 1  -26   -3   23 o  109.632   8.4775  146.283   21.141   0.0000   0.0000  146.283   21.141  ?   ?   109.632   8.4775 0.000000 8.477538 
1 1 1  -26   -3   24 o   62.974   11.138   51.556   15.492   0.0000   0.0000   51.556   15.492  ?   ?    62.974   11.138 0.000000 11.13828 
1 1 1  -26   -3   25 o   36.539   10.950   17.600   9.8923   0.0000   0.0000   17.600   9.8923  ?   ?    36.539   10.950 0.000000 10.94973 
1 1 1  -26   -3   26 o   32.380   10.363   13.485   8.6965   0.0000   0.0000   13.485   8.6965  ?   ?    32.380   10.363 0.000000 10.36346 
1 1 1  -26   -2    1 f  231.612   8.4269  618.707   44.669  648.506   63.668  589.821   62.686  236.443   11.783  225.372   12.178 11.07141 16.94571 
1 1 1  -26   -2    2 o  142.033   7.6675  232.893   24.873  217.503   35.154  248.322   35.198  136.658   11.323  146.220   10.572 -9.561813 15.49107 
1 1 1  -26   -2    3 o  127.148   7.6420  186.806   22.172  182.028   31.705  191.378   31.018  124.930   11.189  128.224   10.648 -3.293900 15.44587 
1 1 1  -26   -2    4 o   97.940   7.8652  111.205   17.511  115.530   24.349  106.573   25.201   99.341   10.869   95.182   11.802 4.158882 16.04454 
1 1 1  -26   -2    5 o  214.240   11.977  534.179   58.588  534.179   58.588   0.0000   0.0000  214.240   11.977  ?   ?  0.000000 11.97682 
1 1 1  -26   -2    6 o  282.881   9.3492  925.521   60.545  919.616   86.065  931.307   85.188  280.650   13.416  282.518   13.190 -1.868134 18.81379 
1 1 1  -26   -2    7 o  222.191   8.6044  570.822   43.745  581.637   62.042  560.130   61.688  223.332   12.164  219.100   12.331 4.231705 17.32133 
1 1 1  -26   -2    8 o  207.884   8.5807  500.077   40.805  525.147   58.001  475.510   57.417  212.101   11.977  201.638   12.482 10.46350 17.29934 
1 1 1  -26   -2    9 o   79.941   9.7973   75.131   17.580   76.753   26.051   73.775   23.821   79.631   14.816   78.291   13.775 1.339447 20.23026 
1 1 1  -26   -2   10 o  153.769   11.919  277.467   41.688   0.0000   0.0000  277.467   41.688  ?   ?   153.769   11.919 0.000000 11.91906 
1 1 1  -26   -2   11 o  196.897   12.313  455.904   55.299   0.0000   0.0000  455.904   55.299  ?   ?   196.897   12.313 0.000000 12.31283 
1 1 1  -26   -2   12 o   25.152   11.422  -8.0848   14.322   0.0000   0.0000  -8.0848   14.322  ?   ?    25.152   11.422 0.000000 11.42161 
1 1 1  -26   -2   13 o  165.872   8.4725  320.689   32.110  331.470   45.069  309.575   45.760  167.348   11.824  161.418   12.463 5.929871 17.17908 
1 1 1  -26   -2   14 o  110.945   8.5928  144.382   21.684  145.804   30.055  142.838   31.316  110.289   12.085  108.868   12.791 1.421021 17.59737 
1 1 1  -26   -2   15 o  103.152   8.8087  125.469   20.631  114.282   29.002  136.929   29.354   96.637   13.456  106.460   12.251 -9.822372 18.19715 
1 1 1  -26   -2   16 o   81.024   9.9379   78.712   18.073  103.069   26.652   57.976   24.590   91.542   13.071   67.082   16.179 24.46015 20.79932 
1 1 1  -26   -2   17 o  103.429   9.2142  127.454   21.619  154.729   31.440  102.991   29.776  112.394   12.409   90.162   14.928 22.23243 19.41158 
1 1 1  -26   -2   18 o  218.286   14.080  595.051   70.082  595.051   70.082   0.0000   0.0000  218.286   14.080  ?   ?  0.000000 14.08012 
1 1 1  -26   -2   19 o   52.991   18.450   36.824   27.477   36.824   27.477   0.0000   0.0000   52.991   18.450  ?   ?  0.000000 18.44978 
1 1 1  -26   -2   21 f   31.112   13.046   4.9152   15.678   0.0000   0.0000   4.9152   15.678  ?   ?    31.112   13.046 0.000000 13.04603 
1 1 1  -26   -2   22 o   94.322   8.1037  107.378   17.353   0.0000   0.0000  107.378   17.353  ?   ?    94.322   8.1037 0.000000 8.103713 
1 1 1  -26   -2   23 o   55.941   9.8193   39.418   12.133   0.0000   0.0000   39.418   12.133  ?   ?    55.941   9.8193 0.000000 9.819345 
1 1 1  -26   -2   24 f   68.893   9.4706   59.556   14.562   0.0000   0.0000   59.556   14.562  ?   ?    68.893   9.4706 0.000000 9.470551 
1 1 1  -26   -2   25 o   59.356   9.8157   45.054   12.890   0.0000   0.0000   45.054   12.890  ?   ?    59.356   9.8157 0.000000 9.815655 
1 1 1  -26   -2   26 o   40.384   10.544   21.572   9.8649   0.0000   0.0000   21.572   9.8649  ?   ?    40.384   10.544 0.000000 10.54394 
1 1 1  -26   -1    1 o  168.376   7.8065  327.009   30.050  310.925   42.588  342.957   42.408  163.581   11.429  171.957   10.813 -8.375488 15.73301 
1 1 1  -26   -1    2 o  441.529   11.980  2259.40  121.144  2100.97  171.697  2416.47  170.952  422.977   17.747  454.439   16.437 -31.46207 24.18893 
1 1 1  -26   -1    3 o  307.352   13.681  1100.35   96.152   0.0000   0.0000  1100.35   96.152  ?   ?   307.352   13.681 0.000000 13.68079 
1 1 1  -26   -1    4 o  216.528   11.944  545.171   59.059  545.171   59.059   0.0000   0.0000  216.528   11.944  ?   ?  0.000000 11.94424 
1 1 1  -26   -1    5 o  209.981   8.4238  509.224   40.467  553.116   57.923  467.372   56.560  218.131   11.625  200.268   12.380 17.86238 16.98286 
1 1 1  -26   -1    6 o  117.452   7.9832  159.752   21.367  169.242   30.303  150.368   30.133  120.348   11.109  113.241   11.780 7.107132 16.19149 
1 1 1  -26   -1    7 o  183.153   11.765  391.225   49.137  391.225   49.137   0.0000   0.0000  183.153   11.765  ?   ?  0.000000 11.76522 
1 1 1  -26   -1    8 o  178.327   8.1737  367.858   33.326  365.607   47.632  370.016   46.642  176.907   11.813  178.065   11.487 -1.158447 16.47737 
1 1 1  -26   -1    9 o  220.259   8.7764  561.845   44.226  603.735   63.504  522.393   61.628  227.253   12.235  211.150   12.792 16.10246 17.70081 
1 1 1  -26   -1   10 o  198.984   12.134  464.053   55.087   0.0000   0.0000  464.053   55.087  ?   ?   198.984   12.134 0.000000 12.13388 
1 1 1  -26   -1   11 o   33.610   13.615   6.0071   16.308   0.0000   0.0000   6.0071   16.308  ?   ?    33.610   13.615 0.000000 13.61485 
1 1 1  -26   -1   12 o  241.878   13.048  691.958   72.081   0.0000   0.0000  691.958   72.081  ?   ?   241.878   13.048 0.000000 13.04785 
1 1 1  -26   -1   13 o  100.484   8.6454  118.312   19.722  114.040   27.349  122.939   28.465   97.488   12.527  101.272   12.528 -3.784500 17.71622 
1 1 1  -26   -1   14 o   81.674   9.2132   78.951   16.949   72.134   23.261   86.669   24.749   76.578   13.756   84.300   13.243 -7.722183 19.09410 
1 1 1  -26   -1   15 o  116.670   8.5536  160.042   22.718  170.617   31.725  148.912   32.548  119.188   11.764  110.684   13.080 8.503304 17.59213 
1 1 1  -26   -1   16 o   76.628   10.509   70.882   17.975   68.595   27.611   72.564   23.681   72.760   16.881   76.119   14.089 -3.359329 21.98782 
1 1 1  -26   -1   17 o  160.552   12.908  315.677   47.110  315.677   47.110   0.0000   0.0000  160.552   12.908  ?   ?  0.000000 12.90838 
1 1 1  -26   -1   18 o   58.679   12.230   43.336   15.917   35.373   25.715   48.281   20.266   52.570   17.865   61.026   14.668 -8.456593 23.11563 
1 1 1  -26   -1   20 o   32.120   14.308  -3.1171   21.286  -3.1171   21.286   0.0000   0.0000   32.120   14.308  ?   ?  0.000000 14.30756 
1 1 1  -26   -1   21 o  121.024   9.6736  178.820   26.615  158.774   40.353  194.255   35.409  107.669   16.905  123.545   12.682 -15.87611 21.13338 
1 1 1  -26   -1   22 o   76.139   8.8220   70.769   15.114   0.0000   0.0000   70.769   15.114  ?   ?    76.139   8.8220 0.000000 8.822018 
1 1 1  -26   -1   23 o  120.147   7.9769  174.152   21.846   0.0000   0.0000  174.152   21.846  ?   ?   120.147   7.9769 0.000000 7.976869 
1 1 1  -26   -1   24 o   97.446   8.1164  115.786   17.967   0.0000   0.0000  115.786   17.967  ?   ?    97.446   8.1164 0.000000 8.116435 
1 1 1  -26   -1   25 o   61.483   9.1744   47.594   12.536   0.0000   0.0000   47.594   12.536  ?   ?    61.483   9.1744 0.000000 9.174445 
1 1 1  -26   -1   26 o   41.386   10.659   22.612   10.174   0.0000   0.0000   22.612   10.174  ?   ?    41.386   10.659 0.000000 10.65900 
1 1 1  -26    0    1 o  524.697   13.557  3197.28  162.937  3273.36  231.136  3122.13  229.726  527.512   19.145  514.923   19.496 12.58899 27.32478 
1 1 1  -26    0    2 o  344.852   10.237  1374.58   80.843  1301.26  114.626  1447.16  114.035  333.918   15.013  352.525   14.139 -18.60654 20.62283 
1 1 1  -26    0    3 o  361.792   10.533  1514.23   87.265  1455.60  123.887  1571.96  122.940  352.896   15.350  367.073   14.639 -14.17755 21.21180 
1 1 1  -26    0    4 o  122.812   8.1344  174.539   22.772  155.959   32.889  191.649   31.562  115.250   12.656  128.265   10.835 -13.01534 16.66080 
1 1 1  -26    0    5 o  263.816   9.1189  804.248   55.067  811.540   78.535  797.196   77.233  263.911   13.021  261.597   12.919 2.314697 18.34236 
1 1 1  -26    0    6 o   47.749   11.190   27.473   12.034   15.902   17.621   37.587   16.474   40.490   14.703   55.742   13.113 -15.25179 19.70076 
1 1 1  -26    0    7 o   79.018   8.6569   72.933   15.425   82.064   23.231   65.732   20.629   83.083   12.591   74.180   12.580 8.902992 17.79852 
1 1 1  -26    0    8 o  325.643   10.111  1229.80   75.391  1251.70  107.284  1208.44  105.967  326.612   14.364  320.867   14.443 5.744690 20.36955 
1 1 1  -26    0    9 o  210.986   8.5638  515.339   41.335  551.543   59.336  481.207   57.614  217.278   11.959  202.744   12.456 14.53427 17.26738 
1 1 1  -26    0   10 o   71.815   9.7208   60.889   15.593   72.035   23.083   51.534   21.148   77.309   13.516   64.935   14.566 12.37411 19.87116 
1 1 1  -26    0   11 o  143.516   11.699  242.385   38.156   0.0000   0.0000  242.385   38.156  ?   ?   143.516   11.699 0.000000 11.69890 
1 1 1  -26    0   12 f   85.101   12.715   87.048   24.045   0.0000   0.0000   87.048   24.045  ?   ?    85.101   12.715 0.000000 12.71455 
1 1 1  -26    0   13 o   98.201   13.091  116.217   28.737   0.0000   0.0000  116.217   28.737  ?   ?    98.201   13.091 0.000000 13.09118 
1 1 1  -26    0   14 o   65.754   10.409   52.014   15.169   46.206   21.259   58.039   21.651   60.628   15.298   68.323   14.284 -7.694202 20.93005 
1 1 1  -26    0   15 o   29.954   11.106   8.5033   10.136   4.8395   13.371   13.453   15.542   30.144   12.285   37.024   13.747 -6.879915 18.43619 
1 1 1  -26    0   17 o   54.162   12.550   36.916   15.277   55.134   24.356   25.100   19.616   64.933   16.369   45.712   15.602 19.22123 22.61363 
1 1 1  -26    0   18 o   64.955   11.414   52.314   16.376   55.022   25.416   50.393   21.413   64.212   17.001   62.167   15.163 2.044498 22.78008 
1 1 1  -26    0   19 o  130.643   14.609  218.211   43.005  218.211   43.005   0.0000   0.0000  130.643   14.609  ?   ?  0.000000 14.60916 
1 1 1  -26    0   22 o   69.826   8.9482   59.681   13.995   0.0000   0.0000   59.681   13.995  ?   ?    69.826   8.9482 0.000000 8.948222 
1 1 1  -26    0   23 o   61.731   9.5657   47.552   13.099   0.0000   0.0000   47.552   13.099  ?   ?    61.731   9.5657 0.000000 9.565672 
1 1 1  -26    0   24 o   95.937   8.2129  112.317   17.889   0.0000   0.0000  112.317   17.889  ?   ?    95.937   8.2129 0.000000 8.212911 
1 1 1  -26    0   25 o   65.031   9.4749   53.321   13.710   0.0000   0.0000   53.321   13.710  ?   ?    65.031   9.4749 0.000000 9.474872 
1 1 1  -26    1    1 o  194.670   8.0763  437.052   35.964  421.610   51.060  452.255   50.664  190.541   11.746  197.475   11.238 -6.933929 16.25632 
1 1 1  -26    1    2 o  301.648   9.5242  1050.78   65.778  1025.47   93.452  1075.63   92.603  296.788   13.773  304.126   13.315 -7.338806 19.15652 
1 1 1  -26    1    3 o  131.565   7.9907  200.081   23.987  170.354   34.085  229.245   33.761  120.578   12.513  140.446   10.563 -19.86784 16.37547 
1 1 1  -26    1    4 f  128.911   8.0875  192.201   23.780  206.561   34.475  179.167   32.844  133.090   11.410  123.825   11.709 9.265228 16.34897 
1 1 1  -26    1    5 f   67.980   10.119   54.560   15.289   77.170   22.530   35.259   20.816   80.592   12.607   54.325   15.782 26.26642 20.19923 
1 1 1  -26    1    6 o  159.855   8.1961  295.431   29.935  288.374   43.108  302.004   41.601  157.146   12.058  161.005   11.344 -3.858734 16.55545 
1 1 1  -26    1    7 o  270.233   9.2438  845.008   57.181  829.685   81.239  860.053   80.498  266.412   13.344  271.398   12.976 -4.985840 18.61304 
1 1 1  -26    1    8 o  197.835   8.3414  452.684   37.746  471.218   54.072  435.069   52.715  200.964   11.789  193.021   11.972 7.942322 16.80199 
1 1 1  -26    1    9 o  246.652   8.9850  704.770   50.720  712.454   72.246  697.301   71.222  246.656   12.821  244.030   12.776 2.625671 18.09956 
1 1 1  -26    1   10 o   66.493   9.9697   52.433   14.729   32.598   21.858   68.932   19.935   52.459   16.385   75.998   11.827 -23.53912 20.20720 
1 1 1  -26    1   11 o  177.293   11.857  369.543   47.914   0.0000   0.0000  369.543   47.914  ?   ?   177.293   11.857 0.000000 11.85693 
1 1 1  -26    1   12 o  106.840   11.981  135.741   28.839   0.0000   0.0000  135.741   28.839  ?   ?   106.840   11.981 0.000000 11.98083 
1 1 1  -26    1   13 o  154.503   11.885  283.346   41.770   0.0000   0.0000  283.346   41.770  ?   ?   154.503   11.885 0.000000 11.88451 
1 1 1  -26    1   15 o  134.482   8.3608  212.246   25.648  216.652   36.427  207.915   36.120  134.271   11.959  131.434   12.124 2.837341 17.03007 
1 1 1  -26    1   16 o   78.964   9.3724   74.490   16.635   85.982   24.058   63.961   23.028   83.473   12.995   71.111   14.615 12.36256 19.55672 
1 1 1  -26    1   17 o  159.442   12.532  310.367   45.438   0.0000   0.0000  310.367   45.438  ?   ?   159.442   12.532 0.000000 12.53194 
1 1 1  -26    1   18 o  143.870   12.643  255.273   41.274   0.0000   0.0000  255.273   41.274  ?   ?   143.870   12.643 0.000000 12.64272 
1 1 1  -26    1   19 o  139.226   9.1674  232.349   29.097  244.151   42.712  222.130   39.745  139.235   13.553  133.066   13.203 6.168900 18.92092 
1 1 1  -26    1   20 o   57.499   17.810   45.917   25.884   45.917   25.884   0.0000   0.0000   57.499   17.810  ?   ?  0.000000 17.80959 
1 1 1  -26    1   21 o   51.959   18.492   36.736   27.713   36.736   27.713   0.0000   0.0000   51.959   18.492  ?   ?  0.000000 18.49201 
1 1 1  -26    1   22 o   78.656   8.9756   75.522   15.895   71.831   32.168   76.714   18.283   69.411   19.444   78.480   10.419 -9.069092 22.06009 
1 1 1  -26    1   23 o   41.850   11.066   22.733   10.776   0.0000   0.0000   22.733   10.776  ?   ?    41.850   11.066 0.000000 11.06558 
1 1 1  -26    1   24 o   26.377   10.420   5.9012   9.3099   0.0000   0.0000   5.9012   9.3099  ?   ?    26.377   10.420 0.000000 10.41978 
1 1 1  -26    1   25 o   28.777   10.333   9.4178   8.6730   0.0000   0.0000   9.4178   8.6730  ?   ?    28.777   10.333 0.000000 10.33307 
1 1 1  -26    2    1 o  177.040   7.9286  361.517   32.097  324.763   45.506  397.904   45.279  167.097   11.959  185.293   10.705 -18.19604 16.05013 
1 1 1  -26    2    2 o  245.646   8.7626  696.335   49.266  696.756   70.396  695.932   68.971  244.851   12.584  244.773   12.331 0.7859802E-01 17.61836 
1 1 1  -26    2    3 o  225.677   8.5276  587.767   44.038  577.197   62.968  597.887   61.613  222.799   12.377  226.893   11.887 -4.093918 17.16074 
1 1 1  -26    2    4 o  203.993   8.4029  480.426   39.211  493.258   55.917  468.012   55.000  205.971   11.893  200.583   12.016 5.387390 16.90662 
1 1 1  -26    2    5 o   47.873   11.898   27.620   13.001   28.070   19.376   27.251   17.534   49.198   15.436   48.163   14.610 1.035194 21.25340 
1 1 1  -26    2    6 o  103.824   8.7435  125.273   20.617  145.299   30.991  109.372   27.615  111.164   12.370   96.154   12.849 15.01035 17.83600 
1 1 1  -26    2    7 o  134.036   8.1857  208.039   25.032  234.353   36.053  183.548   34.783  141.693   11.190  125.042   12.293 16.65103 16.62321 
1 1 1  -26    2    8 o  227.082   8.7361  596.679   45.393  585.443   64.514  607.696   63.881  223.788   12.627  228.140   12.259 -4.352219 17.59894 
1 1 1  -26    2    9 o   69.615   9.4984   57.150   14.763   64.625   20.531   49.146   21.244   73.401   12.659   63.419   14.872 9.981339 19.52983 
1 1 1  -26    2   10 o   92.995   8.6423  100.965   18.213   86.854   25.503  115.654   26.020   85.028   13.537   98.885   11.705 -13.85726 17.89588 
1 1 1  -26    2   11 o   54.533   11.570   36.066   14.016   37.332   22.501   35.264   17.916   55.413   16.493   53.663   14.304 1.749554 21.83163 
1 1 1  -26    2   12 o   32.995   12.809   8.4560   13.864   0.0000   0.0000   8.4560   13.864  ?   ?    32.995   12.809 0.000000 12.80859 
1 1 1  -26    2   13 o   54.781   15.073   37.286   19.521   0.0000   0.0000   37.286   19.521  ?   ?    54.781   15.073 0.000000 15.07261 
1 1 1  -26    2   14 o  116.706   11.891  163.205   31.368   0.0000   0.0000  163.205   31.368  ?   ?   116.706   11.891 0.000000 11.89056 
1 1 1  -26    2   15 o   62.141   14.721   48.798   20.647   48.798   20.647   0.0000   0.0000   62.141   14.721  ?   ?  0.000000 14.72115 
1 1 1  -26    2   16 o  196.469   8.8605  455.021   39.805  473.657   57.074  437.372   55.542  197.658   12.662  189.761   12.843 7.896652 18.03579 
1 1 1  -26    2   17 o   98.634   12.568  119.781   27.774   0.0000   0.0000  119.781   27.774  ?   ?    98.634   12.568 0.000000 12.56835 
1 1 1  -26    2   18 o   95.155   9.7628  109.129   20.995  160.794   31.790   69.163   27.960  114.129   12.347   71.885   17.198 42.24408 21.17072 
1 1 1  -26    2   19 o   53.339   11.575   35.947   13.747   41.239   21.639   32.366   17.800   55.580   16.074   49.824   14.628 5.755566 21.73384 
1 1 1  -26    2   20 o  106.088   10.106  137.392   24.282  127.868   36.673  144.826   32.401   97.159   17.089  106.440   13.588 -9.281036 21.83258 
1 1 1  -26    2   21 o  109.272   15.996  159.701   38.884  159.701   38.884   0.0000   0.0000  109.272   15.996  ?   ?  0.000000 15.99632 
1 1 1  -26    2   23 o   42.492   11.218   23.488   11.086   0.0000   0.0000   23.488   11.086  ?   ?    42.492   11.218 0.000000 11.21798 
1 1 1  -26    2   24 o   73.136   8.7219   65.953   14.335   0.0000   0.0000   65.953   14.335  ?   ?    73.136   8.7219 0.000000 8.721931 
1 1 1  -26    2   25 o   24.861   10.110   4.1829   9.0333   0.0000   0.0000   4.1829   9.0333  ?   ?    24.861   10.110 0.000000 10.11003 
1 1 1  -26    3    1 o   85.011   8.3299   84.017   16.025  104.096   23.564   66.739   21.859   94.263   11.118   74.785   13.234 19.47753 17.28462 
1 1 1  -26    3    2 o  182.921   8.0909  386.065   33.844  392.493   48.534  379.980   47.220  183.815   11.576  180.876   11.447 2.938278 16.27994 
1 1 1  -26    3    3 o  349.785   10.372  1414.85   83.079  1493.71  118.211  1337.87  116.786  357.948   14.435  338.466   15.089 19.48279 20.88229 
1 1 1  -26    3    4 o  186.452   8.1842  401.353   34.897  415.013   50.065  388.445   48.667  188.927   11.616  182.742   11.678 6.184174 16.47136 
1 1 1  -26    3    5 o  261.693   9.0616  791.377   54.280  912.481   77.914  677.173   75.662  280.137   12.161  240.753   13.766 39.38382 18.36887 
1 1 1  -26    3    6 o  170.747   8.2237  337.025   32.095  358.567   46.275  317.056   44.553  175.421   11.572  164.837   11.870 10.58318 16.57697 
1 1 1  -26    3    7 o  204.980   8.6154  485.961   40.394  507.448   58.382  466.229   55.947  208.525   12.267  199.846   12.271 8.678574 17.35119 
1 1 1  -26    3    8 o  233.299   8.8318  630.019   47.149  595.025   67.023  664.304   66.341  225.424   13.025  238.538   12.172 -13.11382 17.82721 
1 1 1  -26    3    9 o  149.886   8.1528  260.365   27.908  262.979   39.578  257.781   39.358  149.802   11.616  148.290   11.672 1.511841 16.46673 
1 1 1  -26    3   10 o   73.235   9.5310   63.265   15.622   70.904   22.441   56.082   21.761   76.696   13.242   67.747   14.453 8.948685 19.60173 
1 1 1  -26    3   11 o  174.225   8.5182  352.890   33.919  359.005   49.104  347.309   46.908  174.393   12.363  171.661   11.995 2.731888 17.22580 
1 1 1  -26    3   13 o   88.756   12.758   95.307   25.213   0.0000   0.0000   95.307   25.213  ?   ?    88.756   12.758 0.000000 12.75768 
1 1 1  -26    3   15 o  138.738   11.883  231.481   37.431   0.0000   0.0000  231.481   37.431  ?   ?   138.738   11.883 0.000000 11.88336 
1 1 1  -26    3   16 o   61.183   13.839   47.321   18.954   0.0000   0.0000   47.321   18.954  ?   ?    61.183   13.839 0.000000 13.83897 
1 1 1  -26    3   17 o   52.435   11.197   34.173   13.050   50.202   18.662   18.832   18.257   63.010   13.336   41.308   14.971 21.70157 20.04929 
1 1 1  -26    3   18 o   52.246   10.966   34.048   12.714   10.038   18.687   54.743   17.349   36.342   14.627   66.226   11.863 -29.88338 18.83267 
1 1 1  -26    3   19 o   99.968   9.8637  121.169   22.310  116.433   32.602  125.341   30.597   94.312   15.626   99.204   13.829 -4.892052 20.86673 
1 1 1  -26    3   20 o   59.728   18.373   50.079   27.603   50.079   27.603   0.0000   0.0000   59.728   18.373  ?   ?  0.000000 18.37251 
1 1 1  -26    3   21 o   17.500   8.6464 -26.6001   12.664  -0.8296   24.559 -35.9343   14.780   34.959   15.481   17.953   8.9493 17.00576 17.88182 
1 1 1  -26    3   22 o   32.028   14.415  -4.2924   22.222  -4.2924   22.222   0.0000   0.0000   32.028   14.415  ?   ?  0.000000 14.41511 
1 1 1  -26    3   23 o   24.254   10.248   1.9606   9.7901   5.3385   27.275   1.4610   10.489   37.677   16.513   24.657   10.519 13.02052 19.57932 
1 1 1  -26    3   24 o   54.970   10.537   38.734   12.795   0.0000   0.0000   38.734   12.795  ?   ?    54.970   10.537 0.000000 10.53677 
1 1 1  -26    4    1 o  106.126   7.9431  130.371   19.184  139.221   27.819  122.345   26.491  109.168   11.278  102.223   11.504 6.944359 16.11023 
1 1 1  -26    4    2 o   53.773   10.505   34.536   12.486   69.952   18.785   6.5098   16.711   77.044   10.943   34.446   13.843 42.59840 17.64578 
1 1 1  -26    4    3 o  156.622   7.9867  283.254   28.581  292.601   41.131  274.526   39.746  158.600   11.388  153.603   11.368 4.997787 16.09110 
1 1 1  -26    4    4 o  124.682   7.9543  179.811   22.617  166.947   32.752  191.537   31.270  119.388   12.135  128.240   10.735 -8.851440 16.20195 
1 1 1  -26    4    5 o  219.562   8.5929  556.930   43.168  544.635   62.020  568.485   60.121  216.158   12.570  221.041   11.909 -4.883621 17.31537 
1 1 1  -26    4    6 o  233.274   8.7770  629.075   46.853  646.971   67.256  612.203   65.306  235.556   12.500  229.128   12.480 6.428146 17.66339 
1 1 1  -26    4    7 o  162.797   8.2105  306.586   30.543  347.181   44.509  270.458   41.989  172.582   11.312  152.029   12.149 20.55299 16.60013 
1 1 1  -26    4    8 o  134.789   8.2507  210.618   25.372  227.731   37.001  195.430   34.858  139.414   11.685  129.019   11.920 10.39513 16.69211 
1 1 1  -26    4    9 o  110.729   8.2795  142.533   20.865  132.667   29.369  152.588   29.647  105.891   12.329  113.869   11.515 -7.978569 16.87013 
1 1 1  -26    4   10 o  351.774   10.699  1443.61   86.178  1353.47  122.680  1531.42  121.084  337.047   15.923  359.543   14.722 -22.49622 21.68544 
1 1 1  -26    4   11 f  137.337   8.2453  219.486   25.840  219.025   36.603  219.945   36.483  136.118   11.848  136.429   11.780 -0.3109894 16.70789 
1 1 1  -26    4   12 o  105.847   8.8307  131.318   21.233  138.552   31.437  125.251   28.791  107.397   13.036  102.215   12.550 5.181480 18.09507 
1 1 1  -26    4   14 o  116.284   12.050  162.564   31.658   0.0000   0.0000  162.564   31.658  ?   ?   116.284   12.050 0.000000 12.05017 
1 1 1  -26    4   15 f   89.144   12.848   97.336   25.499   0.0000   0.0000   97.336   25.499  ?   ?    89.144   12.848 0.000000 12.84806 
1 1 1  -26    4   16 o   46.878   11.893   27.414   12.799   35.725   17.635   18.165   18.604   53.042   14.215   41.227   15.087 11.81528 20.72863 
1 1 1  -26    4   17 o   87.468   8.9855   91.369   17.761   98.153   25.845   85.297   24.450   88.800   13.088   82.534   13.380 6.265999 18.71680 
1 1 1  -26    4   18 o   62.988   10.627   48.896   14.800   50.658   19.508   46.506   22.717   62.734   13.928   59.193   16.249 3.540821 21.40172 
1 1 1  -26    4   19 o   65.513   11.887   54.008   17.195   93.108   25.832   22.904   23.040   85.406   13.654   44.700   16.710 40.70595 21.57903 
1 1 1  -26    4   20 o   54.025   12.864   37.773   15.703   22.059   23.155   51.155   21.367   44.041   16.689   61.891   15.178 -17.85071 22.55865 
1 1 1  -26    4   21 o   63.590   13.412   52.797   18.935   68.884   28.135   39.477   25.601   70.097   17.550   53.517   17.824 16.58034 25.01406 
1 1 1  -26    4   22 o   38.644   16.154   11.265   23.923   11.265   23.923   0.0000   0.0000   38.644   16.154  ?   ?  0.000000 16.15354 
1 1 1  -26    4   23 o   48.927   18.951   32.298   30.297   32.298   30.297   0.0000   0.0000   48.927   18.951  ?   ?  0.000000 18.95063 
1 1 1  -26    4   24 o   99.069   10.034  122.396   22.474   0.0000   0.0000  122.396   22.474  ?   ?    99.069   10.034 0.000000 10.03386 
1 1 1  -26    5    1 o  297.637   9.4899  1022.73   64.668  1059.69   92.161  986.893   90.764  301.923   13.348  291.260   13.631 10.66293 19.07856 
1 1 1  -26    5    2 o  253.406   8.8989  741.166   51.615  783.455   73.651  700.350   72.357  259.709   12.407  245.381   12.908 14.32805 17.90379 
1 1 1  -26    5    3 o  172.867   8.0717  344.974   31.899  364.205   45.829  326.901   44.427  177.029   11.353  167.620   11.634 9.408127 16.25507 
1 1 1  -26    5    4 o  345.536   10.359  1381.81   81.963  1373.89  116.639  1389.53  115.202  342.801   14.878  344.873   14.604 -2.072083 20.84797 
1 1 1  -26    5    5 o  237.232   8.7778  650.359   47.655  673.421   68.123  628.257   66.690  240.447   12.401  232.170   12.577 8.277466 17.66229 
1 1 1  -26    5    6 o  173.775   8.2116  349.084   32.620  349.216   47.107  348.963   45.215  172.996   11.952  173.055   11.462 -0.5952454E-01 16.55937 
1 1 1  -26    5    7 o  190.746   8.4010  420.919   36.645  488.003   52.924  359.132   50.791  204.667   11.324  175.087   12.741 29.58002 17.04614 
1 1 1  -26    5    8 o  172.109   8.3087  343.058   32.685  363.591   47.367  324.393   45.160  176.296   11.788  166.442   11.914 9.853409 16.76027 
1 1 1  -26    5    9 o  137.928   8.0936  220.710   25.479  209.923   36.818  230.623   35.296  133.491   12.165  140.283   11.065 -6.792038 16.44407 
1 1 1  -26    5   10 o   50.456   10.354   30.714   11.574   11.174   16.722   48.686   16.037   36.799   14.125   63.619   11.416 -26.82085 18.16094 
1 1 1  -26    5   11 o   31.746   11.583   9.7612   10.955   15.901   15.112   2.9605   15.905   38.781   13.669   31.582   13.184 7.198971 18.99126 
1 1 1  -26    5   12 o   52.486   15.143   33.950   19.225   33.950   19.225   0.0000   0.0000   52.486   15.143  ?   ?  0.000000 15.14285 
1 1 1  -26    5   13 f  164.081   12.210  321.325   45.597   0.0000   0.0000  321.325   45.597  ?   ?   164.081   12.210 0.000000 12.20973 
1 1 1  -26    5   14 o   28.877   12.080   2.5442   13.394   0.0000   0.0000   2.5442   13.394  ?   ?    28.877   12.080 0.000000 12.08014 
1 1 1  -26    5   15 o   70.481   13.650   62.024   21.259   0.0000   0.0000   62.024   21.259  ?   ?    70.481   13.650 0.000000 13.65038 
1 1 1  -26    5   16 o   35.850   13.363   12.752   14.712   0.0000   0.0000   12.752   14.712  ?   ?    35.850   13.363 0.000000 13.36271 
1 1 1  -26    5   17 o   67.821   10.053   55.926   15.158   69.218   20.557   40.087   22.440   74.552   12.468   55.395   16.466 19.15667 20.65389 
1 1 1  -26    5   18 o   63.083   10.559   49.045   14.731   61.369   20.971   37.041   20.697   69.265   13.693   53.133   15.818 16.13253 20.92131 
1 1 1  -26    5   19 o   51.931   11.586   34.155   13.443   51.935   19.156   16.902   18.870   63.397   13.589   39.877   15.076 23.51932 20.29654 
1 1 1  -26    5   20 o   66.070   11.610   54.926   16.943   38.877   27.083   65.246   21.718   53.664   18.333   70.913   13.857 -17.24912 22.98030 
1 1 1  -26    5   21 o   59.231   14.039   46.488   18.771   88.400   30.300   20.386   23.912   80.063   17.032   43.139   16.800 36.92400 23.92387 
1 1 1  -26    5   22 o   41.674   13.780   22.410   15.308   10.512   25.418   29.183   19.177   39.014   16.499   46.639   15.423 -7.624222 22.58507 
1 1 1  -26    5   23 o   78.885   20.154   95.996   36.575   95.996   36.575   0.0000   0.0000   78.885   20.154  ?   ?  0.000000 20.15384 
1 1 1  -26    5   24 o   90.842   10.518  103.593   21.500   0.0000   0.0000  103.593   21.500  ?   ?    90.842   10.518 0.000000 10.51824 
1 1 1  -26    6    1 o  160.518   7.9084  297.340   29.012  321.467   41.828  274.973   40.273  166.406   11.027  153.756   11.509 12.65034 15.93916 
1 1 1  -26    6    2 o  117.206   7.8259  158.865   20.907  177.567   30.977  143.219   28.333  123.427   11.065  110.697   11.324 12.72991 15.83282 
1 1 1  -26    6    3 o  122.292   7.9354  172.986   22.127  170.026   32.174  175.642   30.478  120.579   11.790  122.737   10.947 -2.157959 16.08858 
1 1 1  -26    6    4 o  145.120   7.9871  243.422   26.469  203.522   38.098  280.650   36.801  131.750   12.774  155.428   10.388 -23.67798 16.46477 
1 1 1  -26    6    5 o  164.626   8.1043  313.215   30.491  310.716   43.932  315.539   42.354  163.214   11.822  164.606   11.292 -1.391739 16.34843 
1 1 1  -26    6    6 o  167.050   8.2189  322.732   31.378  327.689   45.575  318.264   43.265  167.511   11.947  165.186   11.497 2.325104 16.58017 
1 1 1  -26    6    7 o  226.886   8.7695  595.908   45.526  641.735   65.454  552.960   63.365  234.391   12.224  217.340   12.774 17.05081 17.68022 
1 1 1  -26    6    8 o  218.300   8.7133  552.213   43.517  587.408   62.697  519.494   60.450  223.989   12.257  210.483   12.585 13.50609 17.56767 
1 1 1  -26    6    9 o   29.679   11.297   7.2949   10.639   10.915   19.364   5.7294   12.733   38.474   15.079   30.440   12.134 8.033941 19.35479 
1 1 1  -26    6   10 o  127.181   8.0996  188.152   23.492  187.945   33.769  188.346   32.702  126.084   11.821  126.348   11.413 -0.2646713 16.43175 
1 1 1  -26    6   11 o   62.887   13.846   48.718   19.420   48.718   19.420   0.0000   0.0000   62.887   13.846  ?   ?  0.000000 13.84635 
1 1 1  -26    6   12 o   67.869   9.3237   54.755   14.123   61.252   21.048   49.433   19.049   70.633   13.490   63.288   13.539 7.345730 19.11256 
1 1 1  -26    6   13 o   43.678   13.250   23.105   14.421   0.0000   0.0000   23.105   14.421  ?   ?    43.678   13.250 0.000000 13.24962 
1 1 1  -26    6   14 o  133.999   11.832  215.568   35.975   0.0000   0.0000  215.568   35.975  ?   ?   133.999   11.832 0.000000 11.83249 
1 1 1  -26    6   15 o  117.086   12.451  166.615   32.908   0.0000   0.0000  166.615   32.908  ?   ?   117.086   12.451 0.000000 12.45071 
1 1 1  -26    6   16 o   58.020   14.508   43.102   19.244   0.0000   0.0000   43.102   19.244  ?   ?    58.020   14.508 0.000000 14.50775 
1 1 1  -26    6   18 o  128.283   8.9652  196.577   26.199  185.829   37.175  207.182   36.928  121.631   13.563  129.220   12.627 -7.588974 18.53088 
1 1 1  -26    6   19 o  131.137   9.5657  207.220   28.559  195.248   43.518  216.276   37.849  122.258   15.904  131.604   12.703 -9.345230 20.35450 
1 1 1  -26    6   20 o   59.861   12.954   46.236   17.259   17.595   28.558   62.717   21.663   43.996   17.944   69.325   14.112 -25.32825 22.82855 
1 1 1  -26    6   21 o   50.526   13.136   33.558   15.354   51.654   25.608   23.401   19.185   60.455   17.487   43.304   15.388 17.15120 23.29396 
1 1 1  -26    6   22 o   51.147   13.410   34.893   15.913   19.498   29.684   41.102   18.851   44.115   18.177   54.910   14.689 -10.79430 23.37037 
1 1 1  -26    6   23 o   57.168   14.111   44.339   18.379   53.096   31.911   39.992   22.483   58.911   19.903   53.096   16.623 5.815208 25.93130 
1 1 1  -26    7    1 f  229.435   8.5226  607.344   44.748  618.381   63.764  596.633   62.814  230.755   12.096  226.641   12.134 4.114243 17.13332 
1 1 1  -26    7    2 o  118.326   8.0186  161.996   21.622  169.537   31.031  154.880   30.145  120.508   11.367  115.092   11.583 5.415329 16.22870 
1 1 1  -26    7    3 o  149.203   7.9271  257.186   27.017  232.090   39.834  278.564   36.765  140.877   12.463  154.868   10.416 -13.99138 16.24231 
1 1 1  -26    7    4 f  110.426   8.0480  141.282   20.233  155.347   29.688  129.081   27.649  115.233   11.387  104.877   11.699 10.35625 16.32597 
1 1 1  -26    7    5 o  141.676   8.0072  232.159   25.900  197.180   37.427  264.305   35.879  129.589   12.764  150.742   10.447 -21.15312 16.49436 
1 1 1  -26    7    6 o   32.681   11.601   10.768   10.901   23.463   17.873   3.2461   13.757   45.503   14.881   29.994   12.368 15.50974 19.34987 
1 1 1  -26    7    7 o  121.849   8.0926  172.210   22.477  182.183   32.767  163.347   30.891  124.590   11.606  117.925   11.576 6.664528 16.39205 
1 1 1  -26    7    8 o  157.339   8.2334  287.060   29.594  270.516   42.995  301.955   40.795  151.588   12.483  160.623   11.148 -9.034927 16.73640 
1 1 1  -26    7    9 o  157.336   8.3913  287.590   30.157  319.601   44.603  260.636   40.929  164.809   11.885  148.673   12.114 16.13539 16.97075 
1 1 1  -26    7   10 o  125.086   12.499  186.005   35.363  186.005   35.363   0.0000   0.0000  125.086   12.499  ?   ?  0.000000 12.49948 
1 1 1  -26    7   11 o  110.507   8.1835  142.637   20.584  123.696   29.563  160.463   28.679  101.396   13.018  116.448   10.869 -15.05155 16.95869 
1 1 1  -26    7   12 o  111.312   8.1926  144.984   20.759  144.884   29.965  145.077   28.786  109.980   12.084  110.252   11.561 -0.2721634 16.72367 
1 1 1  -26    7   13 o  174.202   8.5603  355.412   34.081  353.171   49.602  357.416   46.906  171.480   12.708  172.995   11.900 -1.515091 17.40994 
1 1 1  -26    7   14 o  100.912   11.811  123.029   26.808   0.0000   0.0000  123.029   26.808  ?   ?   100.912   11.811 0.000000 11.81150 
1 1 1  -26    7   15 o   59.355   13.178   44.223   17.463   0.0000   0.0000   44.223   17.463  ?   ?    59.355   13.178 0.000000 13.17785 
1 1 1  -26    7   16 o   84.637   14.613   90.727   27.328   0.0000   0.0000   90.727   27.328  ?   ?    84.637   14.613 0.000000 14.61278 
1 1 1  -26    7   17 o  192.879   12.944  458.838   56.903   0.0000   0.0000  458.838   56.903  ?   ?   192.879   12.944 0.000000 12.94400 
1 1 1  -26    7   18 o  110.540   9.4895  146.965   23.814  141.061   36.174  151.481   31.637  104.321   15.605  110.219   12.756 -5.898491 20.15530 
1 1 1  -26    7   19 o   70.031   11.612   61.283   17.990   68.853   30.725   57.335   22.192   70.205   18.741   65.985   15.010 4.219505 24.01069 
1 1 1  -26    7   20 o   47.264   13.714   29.108   15.726   46.234   27.972   21.192   19.016   57.542   18.602   42.233   15.283 15.30850 24.07494 
1 1 1  -26    7   21 o   33.204   12.430   11.591   12.758   11.345   22.851   11.703   15.378   38.412   15.899   34.696   13.484 3.716053 20.84735 
1 1 1  -26    7   22 o   92.247   10.929  106.662   22.663   91.555   36.817  115.879   28.757   77.381   20.450   93.982   13.755 -16.60110 24.64515 
1 1 1  -26    7   23 o   25.768   11.382  -1.6609   13.196   0.0000   0.0000  -1.6609   13.196  ?   ?    25.768   11.382 0.000000 11.38245 
1 1 1  -26    8    1 o  206.121   8.2901  490.248   39.093  471.142   56.196  508.163   54.417  201.264   12.238  209.249   11.387 -7.984406 16.71610 
1 1 1  -26    8    2 o  243.469   8.7646  684.455   48.839  639.932   69.924  726.863   68.243  234.352   13.067  250.137   11.935 -15.78452 17.69760 
1 1 1  -26    8    3 o  123.913   8.0021  177.662   22.609  190.584   32.623  165.718   31.363  127.794   11.250  119.020   11.644 8.774002 16.19090 
1 1 1  -26    8    4 o   91.056   8.5278   96.469   17.594   92.980   25.365   99.704   24.425   88.535   12.874   91.962   11.862 -3.427055 17.50562 
1 1 1  -26    8    5 o  287.670   9.4786  958.020   62.423  968.547   89.393  948.002   87.206  287.756   13.590  284.762   13.396 2.994110 19.08244 
1 1 1  -26    8    6 o  198.397   8.4227  455.483   38.220  495.888   55.437  418.879   52.766  206.111   11.782  189.243   12.228 16.86803 16.98065 
1 1 1  -26    8    7 o   23.094   9.6881   0.9699   8.6517  -9.4166   13.820   7.6641   11.095   24.167   11.068   30.374   11.543 -6.207296 15.99172 
1 1 1  -26    8    8 o  107.810   8.3002  135.307   20.356  137.673   30.314  133.365   27.471  107.724   12.508  106.295   11.454 1.429245 16.95991 
1 1 1  -26    8    9 o   78.798   9.0126   73.026   15.988   88.135   24.335   61.550   21.207   85.678   12.780   71.130   13.499 14.54859 18.58919 
1 1 1  -26    8   10 o  199.162   8.6335  461.961   39.324  520.681   56.896  408.256   54.412  210.016   11.866  185.402   12.882 24.61407 17.51440 
1 1 1  -26    8   11 o  171.374   8.3854  342.509   32.844  345.133   47.401  340.086   45.550  170.413   12.214  169.353   11.807 1.059738 16.98792 
1 1 1  -26    8   12 o   93.924   11.749  105.989   24.745   0.0000   0.0000  105.989   24.745  ?   ?    93.924   11.749 0.000000 11.74859 
1 1 1  -26    8   13 o   44.001   10.704   23.778   10.693   19.324   16.304   27.140   14.165   41.330   14.221   46.827   12.822 -5.497490 19.14737 
1 1 1  -26    8   14 o   62.006   12.929   47.868   17.781   0.0000   0.0000   47.868   17.781  ?   ?    62.006   12.929 0.000000 12.92862 
1 1 1  -26    8   15 o   68.941   14.536   60.362   22.248   0.0000   0.0000   60.362   22.248  ?   ?    68.941   14.536 0.000000 14.53589 
1 1 1  -26    8   16 o  105.759   12.872  138.175   30.565   0.0000   0.0000  138.175   30.565  ?   ?   105.759   12.872 0.000000 12.87150 
1 1 1  -26    8   18 o  125.214   13.120  195.958   37.103   0.0000   0.0000  195.958   37.103  ?   ?   125.214   13.120 0.000000 13.12034 
1 1 1  -26    8   19 f   53.004   13.675   36.544   16.727   52.850   26.561   25.827   21.534   61.953   17.776   45.879   16.303 16.07362 24.12016 
1 1 1  -26    8   20 o   76.844   11.900   74.494   20.285   97.090   31.943   59.222   26.261   84.169   17.138   65.223   17.287 18.94510 24.34225 
1 1 1  -26    8   21 o   37.725   13.581   16.705   14.994   35.402   26.419   7.8203   18.211   50.989   18.064   34.249   14.186 16.74004 22.96880 
1 1 1  -26    8   22 o   39.042   13.102   19.143   13.829 -17.2896   26.317   33.040   16.254   31.168   14.613   49.696   13.785 -18.52738 20.08890 
1 1 1  -26    9    1 o  221.997   8.4720  568.858   43.036  553.444   61.955  583.230   59.826  218.085   12.444  224.090   11.686 -6.004974 17.07101 
1 1 1  -26    9    2 o  169.687   7.9868  332.480   30.981  379.967   44.827  289.055   42.867  180.886   10.860  157.447   11.966 23.43869 16.15975 
1 1 1  -26    9    3 f  133.695   7.9460  206.712   24.244  170.089   34.982  240.559   33.630  120.299   12.885  143.860   10.265 -23.56138 16.47408 
1 1 1  -26    9    4 o   51.937   10.991   32.434   12.678   30.943   18.392   33.783   17.500   50.910   14.847   52.872   14.157 -1.961483 20.51508 
1 1 1  -26    9    5 o  149.798   8.0517  259.694   27.548  247.865   39.775  270.598   38.191  145.472   12.035  152.295   11.013 -6.822861 16.31331 
1 1 1  -26    9    6 o  114.273   12.336  154.040   31.804  154.040   31.804   0.0000   0.0000  114.273   12.336  ?   ?  0.000000 12.33600 
1 1 1  -26    9    7 o  161.858   8.2593  303.822   30.545  278.897   44.334  326.345   42.143  153.833   12.684  167.007   11.070 -13.17354 16.83550 
1 1 1  -26    9    8 o  205.372   8.5606  489.781   40.215  473.809   58.265  504.313   55.577  200.422   12.747  207.232   11.747 -6.810608 17.33443 
1 1 1  -26    9    9 o  214.504   8.7533  535.511   42.953  555.884   62.477  517.251   59.149  216.801   12.625  209.229   12.387 7.572388 17.68744 
1 1 1  -26    9   10 o  209.740   8.7387  512.866   41.925  565.284   61.085  466.182   57.646  218.474   12.246  198.063   12.764 20.41058 17.68822 
1 1 1  -26    9   11 o   35.621   12.366   13.745   12.338   0.0000   0.0000   13.745   12.338  ?   ?    35.621   12.366 0.000000 12.36552 
1 1 1  -26    9   12 o  102.787   8.3682  124.057   19.548  169.691   28.877   85.457   26.558  119.503   10.652   83.114   14.464 36.38914 17.96317 
1 1 1  -26    9   13 o   84.525   8.6306   84.466   16.489   69.048   24.281   97.662   22.463   74.177   14.798   90.102   11.110 -15.92541 18.50454 
1 1 1  -26    9   14 o   77.536   9.8230   72.087   17.069   71.776   24.762   72.368   23.561   75.378   14.858   76.055   14.030 -0.6764374 20.43565 
1 1 1  -26    9   15 o   70.303   15.536   63.653   24.371   0.0000   0.0000   63.653   24.371  ?   ?    70.303   15.536 0.000000 15.53567 
1 1 1  -26    9   16 o   69.473   14.575   61.944   22.471   0.0000   0.0000   61.944   22.471  ?   ?    69.473   14.575 0.000000 14.57523 
1 1 1  -26    9   17 o   98.040   13.144  120.267   28.798   0.0000   0.0000  120.267   28.798  ?   ?    98.040   13.144 0.000000 13.14404 
1 1 1  -26    9   18 o   56.928   16.212   43.128   22.174   0.0000   0.0000   43.128   22.174  ?   ?    56.928   16.212 0.000000 16.21210 
1 1 1  -26    9   19 o   27.299   11.765   0.5186   13.367   29.688   21.820 -17.0034   16.911   48.129   16.455   24.247   11.474 23.88208 20.06008 
1 1 1  -26    9   20 o   23.809   10.911  -7.4287   13.458 -13.1707   25.977  -5.3222   15.734   32.266   14.920   26.802   12.090 5.464523 19.20403 
1 1 1  -26    9   21 o   40.020   13.907   19.787   15.609   59.277   27.017   0.0017   19.124   64.410   17.736   31.464   13.808 32.94644 22.47719 
1 1 1  -26    9   22 o   36.173   13.043   15.171   13.835 -16.6199   25.624   28.253   16.437   30.938   14.478   46.157   14.174 -15.21858 20.26082 
1 1 1  -26   10    1 o   97.167   8.2767  109.588   18.261  114.575   26.239  104.903   25.430   98.748   11.826   94.388   12.025 4.359909 16.86594 
1 1 1  -26   10    2 o  230.456   8.6064  613.424   45.389  586.403   65.279  638.713   63.152  224.296   12.748  234.393   11.791 -10.09698 17.36478 
1 1 1  -26   10    3 o  248.639   8.8553  714.701   50.394  683.755   72.424  743.748   70.166  241.961   13.106  252.707   12.147 -10.74573 17.86944 
1 1 1  -26   10    4 o  147.929   7.9660  253.177   26.915  273.238   39.075  235.067   37.126  153.018   11.217  141.797   11.520 11.22079 16.07939 
1 1 1  -26   10    5 o  186.350   11.990  406.171   50.948  406.171   50.948   0.0000   0.0000  186.350   11.990  ?   ?  0.000000 11.98984 
1 1 1  -26   10    6 o   95.606   8.2965  106.477   18.004  115.434   26.273   98.548   24.720   98.795   11.836   91.103   12.138 7.691200 16.95341 
1 1 1  -26   10    7 o  166.511   8.2162  321.731   31.266  332.736   44.963  311.427   43.505  168.291   11.728  162.785   11.737 5.505920 16.59222 
1 1 1  -26   10    8 o   43.728   14.196   22.115   16.279   22.115   16.279   0.0000   0.0000   43.728   14.196  ?   ?  0.000000 14.19561 
1 1 1  -26   10    9 o  215.724   8.7228  542.057   43.049  556.066   62.336  529.285   59.521  216.640   12.606  211.492   12.330 5.148132 17.63368 
1 1 1  -26   10   10 o   78.419   12.902   74.715   22.387   0.0000   0.0000   74.715   22.387  ?   ?    78.419   12.902 0.000000 12.90156 
1 1 1  -26   10   11 o   63.235   9.8159   47.929   13.768   59.685   20.928   38.959   18.282   69.538   13.616   55.887   14.233 13.65101 19.69672 
1 1 1  -26   10   12 f  100.533   8.3220  118.793   19.008  102.052   27.327  134.486   26.456   91.299   13.460  106.052   11.044 -14.75286 17.41037 
1 1 1  -26   10   13 o   29.997   11.121   8.5763   10.165   8.4609   13.850   8.7110   14.964   32.675   12.769   33.639   13.234 -0.9636955 18.38976 
1 1 1  -26   10   14 o   47.904   11.524   28.536   12.500   28.325   17.376   28.763   17.996   47.666   14.561   48.046   14.845 -0.3795433 20.79403 
1 1 1  -26   10   15 o   78.940   14.595   79.126   25.439   0.0000   0.0000   79.126   25.439  ?   ?    78.940   14.595 0.000000 14.59476 
1 1 1  -26   10   16 o   35.847   13.699   12.189   15.684   0.0000   0.0000   12.189   15.684  ?   ?    35.847   13.699 0.000000 13.69914 
1 1 1  -26   10   17 f   50.310   15.272   32.705   19.156   0.0000   0.0000   32.705   19.156  ?   ?    50.310   15.272 0.000000 15.27249 
1 1 1  -26   10   18 o   35.948   14.307   10.731   17.675   0.0000   0.0000   10.731   17.675  ?   ?    35.948   14.307 0.000000 14.30682 
1 1 1  -26   10   19 o   82.825   14.778   89.799   27.029   0.0000   0.0000   89.799   27.029  ?   ?    82.825   14.778 0.000000 14.77759 
1 1 1  -26   10   20 o   83.564   11.607   87.741   21.636   97.852   35.607   81.824   27.241   82.494   19.191   77.879   15.799 4.615395 24.85806 
1 1 1  -26   10   21 o   45.954   13.757   27.789   15.621   20.226   30.704   30.430   18.145   45.163   18.535   47.781   14.929 -2.618179 23.79947 
1 1 1  -26   11    1 o   88.459   8.5091   91.054   17.043   58.803   24.593  120.854   23.640   69.566   15.784  101.728   10.278 -32.16241 18.83558 
1 1 1  -26   11    2 o  179.553   8.1001  372.521   33.255  373.541   48.070  371.585   46.055  179.004   11.780  178.651   11.303 0.3527985 16.32560 
1 1 1  -26   11    3 o  155.389   8.0367  279.294   28.531  293.727   41.583  266.456   39.219  158.624   11.514  151.068   11.409 7.556656 16.20895 
1 1 1  -26   11    4 f  110.279   11.884  143.151   29.569  143.151   29.569   0.0000   0.0000  110.279   11.884  ?   ?  0.000000 11.88362 
1 1 1  -26   11    5 o   63.296   9.9253   47.566   13.929   32.793   20.083   61.261   19.335   52.296   15.585   71.487   12.238 -19.19083 19.81572 
1 1 1  -26   11    6 o  211.380   8.4730  518.205   40.975  564.522   59.368  476.068   56.625  219.436   11.846  201.270   12.332 18.16536 17.09929 
1 1 1  -26   11    7 o  120.032   11.970  170.562   32.500  170.562   32.500   0.0000   0.0000  120.032   11.970  ?   ?  0.000000 11.97038 
1 1 1  -26   11    8 o  211.390   8.5608  519.927   41.400  552.477   60.097  490.529   57.113  216.299   12.169  203.717   12.287 12.58218 17.29300 
1 1 1  -26   11    9 o   24.556   10.980  -4.9636   12.662   0.0000   0.0000  -4.9636   12.662  ?   ?    24.556   10.980 0.000000 10.98000 
1 1 1  -26   11   10 o   84.131   9.1578   83.623   17.378   85.377   25.951   82.197   23.398   83.419   14.071   82.262   12.825 1.157700 19.03872 
1 1 1  -26   11   11 o  111.563   8.5779  146.184   21.770  144.532   32.350  147.550   29.431  109.176   13.193  110.939   11.751 -1.763184 17.66712 
1 1 1  -26   11   12 o   55.972   11.005   38.326   13.617   38.034   17.923   38.725   20.943   55.024   14.135   55.363   15.752 -0.3384476 21.16380 
1 1 1  -26   11   13 o   53.624   11.404   35.525   13.587   36.456   17.886   34.254   20.893   53.689   14.284   52.162   15.973 1.527035 21.42787 
1 1 1  -26   11   14 o   51.904   12.497   33.818   14.691   10.293   25.642   45.313   17.925   40.903   16.878   59.923   13.386 -19.01915 21.54213 
1 1 1  -26   11   15 o   74.703   14.505   71.140   23.945   0.0000   0.0000   71.140   23.945  ?   ?    74.703   14.505 0.000000 14.50550 
1 1 1  -26   11   16 o  100.130   12.719  124.374   28.537   0.0000   0.0000  124.374   28.537  ?   ?   100.130   12.719 0.000000 12.71867 
1 1 1  -26   11   17 o   58.368   14.828   44.484   19.877   0.0000   0.0000   44.484   19.877  ?   ?    58.368   14.828 0.000000 14.82836 
1 1 1  -26   11   18 o   56.034   15.138   41.569   19.901   0.0000   0.0000   41.569   19.901  ?   ?    56.034   15.138 0.000000 15.13792 
1 1 1  -26   11   19 o   25.403   11.588  -7.2550   14.951   0.0000   0.0000  -7.2550   14.951  ?   ?    25.403   11.588 0.000000 11.58772 
1 1 1  -26   11   20 o   49.158   15.111   32.255   18.677   0.0000   0.0000   32.255   18.677  ?   ?    49.158   15.111 0.000000 15.11113 
1 1 1  -26   11   21 o   61.031   12.822   48.367   17.367   63.429   30.220   40.939   21.222   66.072   18.962   54.683   15.949 11.38965 24.77761 
1 1 1  -26   12    1 o   49.210   10.362   29.069   11.319   41.745   17.821   20.495   14.656   58.711   13.520   42.285   13.445 16.42603 19.06697 
1 1 1  -26   12    2 o  147.572   7.9554  251.916   26.814  255.150   38.820  248.965   37.081  147.780   11.550  146.060   11.159 1.720154 16.06016 
1 1 1  -26   12    3 o   49.461   10.961   29.505   12.101   27.486   17.400   31.397   16.840   48.172   14.542   50.976   13.989 -2.804096 20.17823 
1 1 1  -26   12    4 o   98.689   8.6005  113.490   19.264  101.474   27.852  124.509   26.672   92.122   13.597  102.771   11.519 -10.64912 17.82015 
1 1 1  -26   12    5 o  137.240   8.0433  218.565   25.194  217.544   37.012  219.447   34.392  135.907   12.003  136.778   11.063 -0.8707275 16.32350 
1 1 1  -26   12    6 o   95.077   12.889  108.115   27.369  108.115   27.369   0.0000   0.0000   95.077   12.889  ?   ?  0.000000 12.88876 
1 1 1  -26   12    7 o  125.530   8.1647  183.508   23.368  185.628   34.507  181.712   31.759  125.068   12.190  124.029   11.293 1.038765 16.61739 
1 1 1  -26   12    8 o  252.798   12.743  757.831   73.613   0.0000   0.0000  757.831   73.613  ?   ?   252.798   12.743 0.000000 12.74330 
1 1 1  -26   12    9 o  115.608   8.1933  156.231   21.574  155.775   31.286  156.644   29.788  114.137   12.143  114.706   11.482 -0.5692062 16.71239 
1 1 1  -26   12   10 o  124.373   8.3759  181.157   23.742  185.982   35.394  177.210   32.012  124.405   12.583  121.830   11.602 2.575127 17.11581 
1 1 1  -26   12   11 o   31.560   12.050   8.6087   12.128   7.4601   17.328   9.7119   16.982   34.744   14.048   35.717   14.084 -0.9732552 19.89272 
1 1 1  -26   12   12 o   42.449   12.312   22.126   12.678   18.862   17.511   25.722   18.380   41.389   14.702   46.200   15.090 -4.811855 21.06786 
1 1 1  -26   12   13 o   66.006   9.8806   52.606   14.492   53.467   20.479   51.742   20.510   65.022   14.143   63.866   14.358 1.156178 20.15370 
1 1 1  -26   12   14 o  117.553   9.1676  164.309   24.510  174.217   38.264  157.414   31.918  118.060   14.438  113.334   12.492 4.725433 19.09211 
1 1 1  -26   12   15 o   78.612   10.989   75.526   19.264   67.557   31.086   80.494   24.545   70.499   18.865   79.796   13.924 -9.296547 23.44688 
1 1 1  -26   12   16 o   26.592   11.934  -5.2096   15.105   0.0000   0.0000  -5.2096   15.105  ?   ?    26.592   11.934 0.000000 11.93356 
1 1 1  -26   12   17 o  173.429   12.529  371.781   49.475   0.0000   0.0000  371.781   49.475  ?   ?   173.429   12.529 0.000000 12.52868 
1 1 1  -26   12   19 o   40.634   14.341   19.903   16.637   0.0000   0.0000   19.903   16.637  ?   ?    40.634   14.341 0.000000 14.34067 
1 1 1  -26   12   20 o   22.720   10.608 -10.9795   13.630   0.0000   0.0000 -10.9795   13.630  ?   ?    22.720   10.608 0.000000 10.60800 
1 1 1  -26   13    1 o  210.844   8.3120  513.895   40.097  533.006   58.574  497.042   55.006  213.768   12.001  206.507   11.667 7.261169 16.73711 
1 1 1  -26   13    2 o   19.063   8.5054  -3.0868   7.5547  -2.3141   13.006  -3.4802   9.2807   26.318   11.472   21.272   9.4630 5.045666 14.87101 
1 1 1  -26   13    3 o  137.415   7.7731  218.739   24.387  227.843   36.134  211.123   33.048  139.426   11.405  134.329   10.823 5.097351 15.72305 
1 1 1  -26   13    4 o   65.244   9.0480   50.251   13.169   48.855   19.798   51.359   17.637   63.249   14.022   65.263   12.238 -2.013519 18.61167 
1 1 1  -26   13    5 o   51.476   14.272   32.303   17.427   32.303   17.427   0.0000   0.0000   51.476   14.272  ?   ?  0.000000 14.27191 
1 1 1  -26   13    6 o   59.680   9.7863   42.533   12.925   42.865   18.733   42.231   17.857   59.011   14.050   58.648   13.554 0.3624496 19.52214 
1 1 1  -26   13    7 o  189.180   11.558  422.240   49.886   0.0000   0.0000  422.240   49.886  ?   ?   189.180   11.558 0.000000 11.55786 
1 1 1  -26   13    8 o   69.913   9.5074   58.096   14.843   80.094   21.710   38.787   20.340   81.559   11.967   55.849   15.393 25.70981 19.49787 
1 1 1  -26   13    9 o   52.466   11.170   33.645   13.022   4.5765   18.947   59.672   17.928   34.648   14.421   70.214   11.538 -35.56639 18.46902 
1 1 1  -26   13   10 o  131.362   8.1917  202.020   24.546  204.817   35.562  199.476   33.922  130.734   11.999  129.199   11.576 1.534698 16.67284 
1 1 1  -26   13   11 o  132.659   8.3793  206.624   25.352  223.739   37.714  192.513   34.244  136.304   12.198  126.489   11.951 9.814728 17.07718 
1 1 1  -26   13   12 o   69.743   9.7752   58.484   15.200   80.497   21.963   38.249   21.058   81.098   12.191   54.795   15.860 26.30275 20.00401 
1 1 1  -26   13   13 o   24.926   10.830  -1.0546   11.515  -0.7306   21.478  -1.1853   13.642   33.873   14.753   27.052   11.771 6.820427 18.87370 
1 1 1  -26   13   14 o  135.242   8.9228  217.015   27.509  171.724   41.245  253.306   36.920  116.032   15.926  144.773   11.212 -28.74149 19.47645 
1 1 1  -26   13   15 o   96.407   9.6179  111.549   20.973  161.146   33.863   80.685   26.713  113.951   13.207   79.156   15.274 34.79544 20.19272 
1 1 1  -26   13   16 o  102.564   12.921  131.091   29.708   0.0000   0.0000  131.091   29.708  ?   ?   102.564   12.921 0.000000 12.92135 
1 1 1  -26   13   18 o   64.610   15.541   55.941   22.737   0.0000   0.0000   55.941   22.737  ?   ?    64.610   15.541 0.000000 15.54149 
1 1 1  -26   13   19 o   41.794   15.113   20.791   18.591   0.0000   0.0000   20.791   18.591  ?   ?    41.794   15.113 0.000000 15.11269 
1 1 1  -26   14    1 o   91.501   7.9869   97.378   16.586   66.540   25.076  121.361   22.114   73.933   15.300  101.935   9.5755 -28.00258 18.04914 
1 1 1  -26   14    2 f  170.103   7.9368  334.990   30.865  348.199   45.534  323.761   41.980  172.479   11.583  166.442   11.065 6.037018 16.01896 
1 1 1  -26   14    3 o  144.007   7.7965  240.402   25.642  238.738   37.903  241.806   34.821  142.511   11.705  143.737   10.643 -1.225998 15.81998 
1 1 1  -26   14    4 o   71.767   14.247   62.874   22.612   62.874   22.612   0.0000   0.0000   71.767   14.247  ?   ?  0.000000 14.24685 
1 1 1  -26   14    5 o   68.012   8.8536   54.600   13.477   70.995   21.247   43.565   17.432   76.764   12.504   59.673   13.102 17.09100 18.11124 
1 1 1  -26   14    6 o   41.356   12.276   20.488   12.479   0.0000   0.0000   20.488   12.479  ?   ?    41.356   12.276 0.000000 12.27556 
1 1 1  -26   14    7 o   97.531   8.2136  111.335   18.194   98.190   26.538  122.991   24.991   90.048   13.252  101.785   10.879 -11.73716 17.14519 
1 1 1  -26   14    8 o   31.712   11.331   10.301   10.416   26.635   15.012  -4.8604   14.464   46.635   13.358   26.483   11.795 20.15185 17.82084 
1 1 1  -26   14    9 o   31.366   11.373   9.8332   10.537   17.268   15.400   3.2880   14.449   39.617   13.811   30.289   12.599 9.327091 18.69474 
1 1 1  -26   14   10 o  190.704   8.5243  426.208   37.172  411.120   54.115  439.688   51.150  184.736   12.858  191.876   11.684 -7.139999 17.37375 
1 1 1  -26   14   11 o   71.065   9.7881   60.630   15.523   77.192   23.645   48.085   20.579   78.887   13.563   61.556   14.772 17.33186 20.05426 
1 1 1  -26   14   12 o   29.681   11.331   7.7112   10.722   16.424   19.711   4.0498   12.778   40.748   15.408   29.025   11.939 11.72346 19.49234 
1 1 1  -26   14   13 o  138.167   8.6606  225.777   27.294  204.133   41.477  242.308   36.248  127.957   14.389  141.684   11.252 -13.72666 18.26614 
1 1 1  -26   14   14 o   48.832   12.374   30.061   13.867   62.048   26.075   17.446   16.374   68.627   16.728   39.625   14.202 29.00282 21.94359 
1 1 1  -26   14   15 o   48.378   12.592   29.666   14.099   7.1069   25.742   39.333   16.851   39.326   16.616   55.476   13.402 -16.15014 21.34731 
1 1 1  -26   14   17 o   26.616   11.587  -0.6415   13.235   0.0000   0.0000  -0.6415   13.235  ?   ?    26.616   11.587 0.000000 11.58721 
1 1 1  -26   14   18 o   40.981   14.186   20.441   16.234   0.0000   0.0000   20.441   16.234  ?   ?    40.981   14.186 0.000000 14.18609 
1 1 1  -26   14   19 f   70.416   14.851   65.590   23.217   0.0000   0.0000   65.590   23.217  ?   ?    70.416   14.851 0.000000 14.85087 
1 1 1  -26   15    1 o   96.777   8.3946  109.113   18.440  100.803   26.355  117.082   25.810   91.981   12.849   99.596   11.516 -7.614616 17.25437 
1 1 1  -26   15    2 o  104.249   8.0471  126.443   19.083  124.226   27.995  128.367   26.080  102.361   12.168  104.367   11.069 -2.006523 16.44960 
1 1 1  -26   15    3 o  143.647   11.975  243.418   39.077  243.418   39.077   0.0000   0.0000  143.647   11.975  ?   ?  0.000000 11.97535 
1 1 1  -26   15    4 o   90.423   8.1002   95.510   16.613   89.091   25.701  100.117   21.774   85.888   13.498   92.025   10.510 -6.136314 17.10678 
1 1 1  -26   15    5 o  122.833   10.610  177.848   29.583   0.0000   0.0000  177.848   29.583  ?   ?   122.833   10.610 0.000000 10.60969 
1 1 1  -26   15    6 o  112.816   8.0005  148.550   20.557  128.050   30.825  164.971   27.588  103.027   13.366  118.252   10.279 -15.22547 16.86131 
1 1 1  -26   15    7 o   56.030   9.1199   37.555   11.312   19.303   17.612   50.369   14.758   42.051   14.762   64.774   10.282 -22.72281 17.98974 
1 1 1  -26   15    8 o   71.695   8.4253   60.739   13.584   60.584   20.893   60.852   17.878   70.075   13.495   70.921   11.381 -0.8459854 17.65364 
1 1 1  -26   15    9 o  128.370   8.1737  193.090   23.929  167.278   35.557  214.457   32.350  117.259   13.472  134.347   10.590 -17.08805 17.13558 
1 1 1  -26   15   10 o   38.809   11.251   18.345   10.589   4.8199   15.298   30.786   14.671   31.698   13.054   49.675   12.803 -17.97688 18.28427 
1 1 1  -26   15   11 o   89.745   9.1309   95.779   18.524  103.044   30.561   91.559   23.291   90.382   15.295   86.590   12.060 3.791855 19.47749 
1 1 1  -26   15   12 o   83.531   9.1801   83.310   17.290   66.819   27.834   93.671   22.062   71.337   17.218   87.808   11.216 -16.47067 20.54899 
1 1 1  -26   15   13 o   55.802   11.174   38.571   13.796   11.235   21.327   58.238   18.090   38.751   15.615   68.586   11.939 -29.83466 19.65628 
1 1 1  -26   15   14 o   40.877   12.375   20.651   12.588  -3.1052   23.736   29.946   14.848   34.459   15.242   48.592   13.053 -14.13365 20.06701 
1 1 1  -26   15   15 o  123.850   8.9434  182.961   25.221  195.608   40.795  175.137   32.088  124.222   14.604  119.411   11.879 4.810638 18.82560 
1 1 1  -26   15   16 o   52.125   12.577   34.798   14.854   52.994   26.987   26.890   17.792   62.084   17.950   45.959   14.834 16.12484 23.28647 
1 1 1  -26   15   18 o   65.099   14.168   55.471   20.541   0.0000   0.0000   55.471   20.541  ?   ?    65.099   14.168 0.000000 14.16761 
1 1 1  -26   16    1 o  124.038   7.9822  178.714   22.577  194.647   32.648  164.111   31.255  128.681   11.178  117.929   11.716 10.75175 16.19287 
1 1 1  -26   16    2 f  114.769   11.900  155.937   30.855  155.937   30.855   0.0000   0.0000  114.769   11.900  ?   ?  0.000000 11.89972 
1 1 1  -26   16    3 o   40.834   11.471   20.100   11.179   20.380   16.956   19.884   14.868   42.740   14.507   41.601   13.571 1.139050 19.86526 
1 1 1  -26   16    4 o  172.224   11.323  349.676   44.458   0.0000   0.0000  349.676   44.458  ?   ?   172.224   11.323 0.000000 11.32320 
1 1 1  -26   16    5 o   27.213   10.316   6.3086   8.8482  -3.1424   13.164   14.096   11.950   25.924   11.413   35.758   12.178 -9.834684 16.69073 
1 1 1  -26   16    6 o   70.158   8.5832   58.172   13.518   60.578   21.481   56.594   17.393   70.082   13.861   68.395   11.501 1.687042 18.01139 
1 1 1  -26   16    7 o   61.237   9.2150   44.793   12.536   69.744   20.332   29.492   15.922   75.805   12.107   48.864   13.677 26.94059 18.26554 
1 1 1  -26   16    8 o   75.561   8.4844   67.503   14.443   41.392   21.588   88.659   19.432   57.230   15.891   86.254   10.014 -29.02357 18.78311 
1 1 1  -26   16    9 o   69.160   9.2243   57.123   14.260   45.903   21.663   65.703   18.944   60.030   15.601   73.450   11.638 -13.42009 19.46364 
1 1 1  -26   16   10 o   70.705   10.468   60.475   16.455   94.642   29.107   44.427   19.948   86.655   15.207   59.085   14.769 27.56978 21.19817 
1 1 1  -26   16   11 f  116.513   8.6616  160.530   22.969  187.542   37.633  144.493   28.997  123.395   13.525  109.094   11.781 14.29996 17.93676 
1 1 1  -26   16   12 o   49.870   16.513   30.953   21.981   30.953   21.981   0.0000   0.0000   49.870   16.513  ?   ?  0.000000 16.51276 
1 1 1  -26   16   13 o   66.340   9.8456   53.359   14.520   56.165   25.056   51.941   17.816   65.308   16.679   64.423   12.515 0.8849792 20.85174 
1 1 1  -26   16   14 f   41.813   12.097   21.849   12.253   7.8710   23.568   27.027   14.343   38.350   16.032   46.184   13.000 -7.834381 20.64081 
1 1 1  -26   16   15 o   34.568   12.498   12.962   12.714   25.307   26.239   9.1745   14.534   47.086   17.783   33.120   13.039 13.96550 22.05137 
1 1 1  -26   16   16 o   71.737   18.986   72.384   31.704   72.384   31.704   0.0000   0.0000   71.737   18.986  ?   ?  0.000000 18.98563 
1 1 1  -26   16   17 o   67.962   13.667   59.716   20.555   0.0000   0.0000   59.716   20.555  ?   ?    67.962   13.667 0.000000 13.66747 
1 1 1  -26   17    2 o  101.708   11.088  122.486   25.434   0.0000   0.0000  122.486   25.434  ?   ?   101.708   11.088 0.000000 11.08755 
1 1 1  -26   17    3 o  134.102   10.838  212.094   33.033   0.0000   0.0000  212.094   33.033  ?   ?   134.102   10.838 0.000000 10.83752 
1 1 1  -26   17    4 o   97.650   8.0197  111.486   17.795  115.119   26.342  108.437   24.134   98.098   11.961   95.400   11.251 2.697609 16.42102 
1 1 1  -26   17    5 o  152.725   7.9869  271.957   27.866  253.299   40.979  288.005   38.006  145.654   12.390  156.155   10.681 -10.50090 16.35858 
1 1 1  -26   17    6 o   56.681   9.9881   38.760   12.504   23.369   19.035   50.443   16.585   45.132   15.371   64.366   11.669 -19.23341 19.29833 
1 1 1  -26   17    7 o  112.346   8.0874  147.940   20.689  158.802   30.126  138.243   28.463  115.129   11.571  107.268   11.768 7.860733 16.50383 
1 1 1  -26   17    8 o   46.548   11.565   26.793   12.286  -9.4788   17.931   58.890   16.868   27.978   12.734   69.719   10.911 -41.74136 16.76953 
1 1 1  -26   17    9 o   69.948   10.407   59.147   16.180   75.161   28.389   51.441   19.692   76.392   16.679   63.967   13.832 12.42590 21.66844 
1 1 1  -26   17   10 o   81.040   9.6542   78.681   17.583  106.269   30.642   65.138   21.470   91.817   15.081   72.178   13.471 19.63982 20.22114 
1 1 1  -26   17   11 f  108.612   15.169  148.636   36.740  148.636   36.740   0.0000   0.0000  108.612   15.169  ?   ?  0.000000 15.16911 
1 1 1  -26   17   12 o   51.557   11.132   33.017   12.771   18.721   22.296   39.999   15.581   42.969   16.355   56.454   12.381 -13.48488 20.51236 
1 1 1  -26   17   13 o   39.259   11.907   18.968   11.647   6.9538   21.189   24.170   13.943   36.571   15.239   43.903   12.961 -7.331722 20.00521 
1 1 1  -26   17   14 o   54.847   11.244   37.639   13.662   40.737   23.721   36.101   16.712   55.366   17.032   52.896   13.680 2.470181 21.84571 
1 1 1  -26   17   15 o   50.385   17.815   32.325   25.685   32.325   25.685   0.0000   0.0000   50.385   17.815  ?   ?  0.000000 17.81511 
1 1 1  -26   17   16 o   58.172   11.422   42.563   14.689   59.923   27.357   35.532   17.411   65.940   17.720   52.115   14.193 13.82544 22.70341 
1 1 1  -26   18    1 o  172.646   10.903  350.418   42.931   0.0000   0.0000  350.418   42.931  ?   ?   172.646   10.903 0.000000 10.90267 
1 1 1  -26   18    2 o   41.611   11.985   20.898   12.052   0.0000   0.0000   20.898   12.052  ?   ?    41.611   11.985 0.000000 11.98483 
1 1 1  -26   18    3 o   96.963   10.645  111.589   23.274   0.0000   0.0000  111.589   23.274  ?   ?    96.963   10.645 0.000000 10.64520 
1 1 1  -26   18    4 o  145.437   10.859  250.308   35.944   0.0000   0.0000  250.308   35.944  ?   ?   145.437   10.859 0.000000 10.85931 
1 1 1  -26   18    5 o   86.001   11.396   88.860   21.915   0.0000   0.0000   88.860   21.915  ?   ?    86.001   11.396 0.000000 11.39601 
1 1 1  -26   18    6 o   47.657   14.952   27.648   18.182   0.0000   0.0000   27.648   18.182  ?   ?    47.657   14.952 0.000000 14.95224 
1 1 1  -26   18    7 o   87.528   8.7908   90.642   17.400   67.303   24.590  114.046   24.625   73.032   15.184   97.386   11.236 -24.35469 18.88890 
1 1 1  -26   18    8 o  117.963   8.6846  164.152   23.321  203.421   37.319  138.991   29.872  129.378   12.748  106.911   12.419 22.46740 17.79728 
1 1 1  -26   18    9 o   81.686   9.7284   79.946   17.860   84.844   27.856   76.527   23.273   81.709   15.437   78.423   13.428 3.285599 20.45995 
1 1 1  -26   18   10 o  129.234   8.6994  197.464   25.623  237.357   40.824  171.534   32.913  139.276   12.934  118.624   12.281 20.65235 17.83543 
1 1 1  -26   18   11 o   33.711   12.694   10.865   13.348   28.214   23.751   2.8563   16.138   48.631   17.137   31.193   13.167 17.43778 21.61098 
1 1 1  -26   18   12 o  129.468   8.7799  198.984   25.904  193.096   41.067  202.875   33.384  123.772   14.764  129.247   11.383 -5.475494 18.64309 
1 1 1  -26   18   13 o   69.439   9.8931   58.690   15.303   82.448   25.896   45.940   18.970   80.090   14.644   59.622   14.102 20.46844 20.32970 
1 1 1  -26   18   14 o   82.116   16.249   89.219   29.505   89.219   29.505   0.0000   0.0000   82.116   16.249  ?   ?  0.000000 16.24927 
1 1 1  -26   18   15 o   31.064   11.337   10.087   10.494   6.7361   23.004   10.968   11.792   37.212   15.715   32.526   11.993 4.685272 19.76822 
1 1 1  -26   19    1 o  102.150   10.310  123.358   23.813   0.0000   0.0000  123.358   23.813  ?   ?   102.150   10.310 0.000000 10.30973 
1 1 1  -26   19    2 f  218.031   11.603  562.465   57.786   0.0000   0.0000  562.465   57.786  ?   ?   218.031   11.603 0.000000 11.60299 
1 1 1  -26   19    3 o   72.181   11.331   62.852   18.133   0.0000   0.0000   62.852   18.133  ?   ?    72.181   11.331 0.000000 11.33137 
1 1 1  -26   19    4 o  133.610   10.648  211.676   32.346   0.0000   0.0000  211.676   32.346  ?   ?   133.610   10.648 0.000000 10.64841 
1 1 1  -26   19    5 o   50.870   14.272   32.263   17.316   0.0000   0.0000   32.263   17.316  ?   ?    50.870   14.272 0.000000 14.27197 
1 1 1  -26   19    6 o  118.117   11.280  167.236   30.173   0.0000   0.0000  167.236   30.173  ?   ?   118.117   11.280 0.000000 11.28000 
1 1 1  -26   19    7 o   34.893   13.686   9.7472   15.960   0.0000   0.0000   9.7472   15.960  ?   ?    34.893   13.686 0.000000 13.68575 
1 1 1  -26   19    8 o   55.069   13.739   38.347   17.286   0.0000   0.0000   38.347   17.286  ?   ?    55.069   13.739 0.000000 13.73851 
1 1 1  -26   19    9 o   55.924   14.564   39.932   18.853   0.0000   0.0000   39.932   18.853  ?   ?    55.924   14.564 0.000000 14.56396 
1 1 1  -26   19   10 o   23.766   10.607  -3.9328   11.757   0.0000   0.0000  -3.9328   11.757  ?   ?    23.766   10.607 0.000000 10.60671 
1 1 1  -26   19   11 o   85.687   9.8083   88.396   18.920   50.755   31.115  110.477   23.832   61.445   19.596   95.293   11.118 -33.84797 22.53038 
1 1 1  -26   19   12 o   26.378   11.309   0.5553   12.230   16.269   22.787  -5.8023   14.494   41.628   16.345   25.736   11.608 15.89192 20.04749 
1 1 1  -26   19   13 o  103.357   9.1270  128.137   21.404  104.657   33.175  144.880   28.013   88.734   16.926  108.635   11.419 -19.90146 20.41813 
1 1 1  -26   19   14 o   97.950   9.2036  115.406   20.424  131.052   32.018  104.672   26.520  101.373   14.164   91.135   13.067 10.23811 19.27085 
1 1 1  -26   20    1 o  114.279   7.6143  152.310   19.834  150.140   30.151  153.965   26.334  112.085   11.917  114.143   10.170 -2.058388 15.66664 
1 1 1  -26   20    2 o   79.341   10.673   75.342   18.921   0.0000   0.0000   75.342   18.921  ?   ?    79.341   10.673 0.000000 10.67325 
1 1 1  -26   20    3 o  131.522   10.521  205.153   31.456   0.0000   0.0000  205.153   31.456  ?   ?   131.522   10.521 0.000000 10.52075 
1 1 1  -26   20    4 f   56.451   13.912   39.939   17.886   0.0000   0.0000   39.939   17.886  ?   ?    56.451   13.912 0.000000 13.91190 
1 1 1  -26   20    5 o  123.439   11.193  182.500   31.330   0.0000   0.0000  182.500   31.330  ?   ?   123.439   11.193 0.000000 11.19320 
1 1 1  -26   20    7 o   78.363   12.581   75.694   21.836   0.0000   0.0000   75.694   21.836  ?   ?    78.363   12.581 0.000000 12.58075 
1 1 1  -26   20    8 o   37.657   14.218   13.758   16.770   0.0000   0.0000   13.758   16.770  ?   ?    37.657   14.218 0.000000 14.21806 
1 1 1  -26   20    9 f   74.076   13.757   69.014   22.501   0.0000   0.0000   69.014   22.501  ?   ?    74.076   13.757 0.000000 13.75663 
1 1 1  -26   20   10 o   28.865   12.105   2.8149   13.499   0.0000   0.0000   2.8149   13.499  ?   ?    28.865   12.105 0.000000 12.10473 
1 1 1  -26   20   11 o   42.144   13.808   21.735   15.384   0.0000   0.0000   21.735   15.384  ?   ?    42.144   13.808 0.000000 13.80775 
1 1 1  -26   20   12 o  138.746   11.628  235.872   36.644   0.0000   0.0000  235.872   36.644  ?   ?   138.746   11.628 0.000000 11.62760 
1 1 1  -26   20   13 f   87.153   12.635   95.185   24.508   0.0000   0.0000   95.185   24.508  ?   ?    87.153   12.635 0.000000 12.63454 
1 1 1  -26   21    1 o  107.878   7.6205  135.986   18.725  140.440   28.720  132.693   24.695  108.254   11.762  105.725   10.320 2.528618 15.64749 
1 1 1  -26   21    2 f   0.0000   0.0000 -17.4014   4.0752   4.0258   9.0618 -22.8333   4.5626   25.548   10.219   0.0000   0.0000 25.54845 10.21861 
1 1 1  -26   21    3 o  101.082   8.0084  119.970   18.406  133.277   27.348  108.951   24.886  105.294   11.517   95.033   11.667 10.26054 16.39453 
1 1 1  -26   21    4 o  164.798   11.050  324.220   41.505   0.0000   0.0000  324.220   41.505  ?   ?   164.798   11.050 0.000000 11.05004 
1 1 1  -26   21    6 o  169.167   11.353  343.719   43.773   0.0000   0.0000  343.719   43.773  ?   ?   169.167   11.353 0.000000 11.35313 
1 1 1  -26   21    7 o   65.477   14.512   54.529   21.211   0.0000   0.0000   54.529   21.211  ?   ?    65.477   14.512 0.000000 14.51240 
1 1 1  -26   21    8 o   99.825   12.051  121.797   27.021   0.0000   0.0000  121.797   27.021  ?   ?    99.825   12.051 0.000000 12.05111 
1 1 1  -26   21    9 o  103.835   11.545  131.503   27.017   0.0000   0.0000  131.503   27.017  ?   ?   103.835   11.545 0.000000 11.54484 
1 1 1  -26   21   10 o   55.885   14.057   40.278   17.990   0.0000   0.0000   40.278   17.990  ?   ?    55.885   14.057 0.000000 14.05733 
1 1 1  -26   21   11 o   64.832   13.702   53.935   19.725   0.0000   0.0000   53.935   19.725  ?   ?    64.832   13.702 0.000000 13.70163 
1 1 1  -26   21   12 o   71.877   13.823   66.202   21.950   0.0000   0.0000   66.202   21.950  ?   ?    71.877   13.823 0.000000 13.82322 
1 1 1  -26   22    1 o   48.915   9.9255   29.132   10.749   35.060   17.594   25.602   13.578   52.898   14.209   45.532   12.587 7.366199 18.98221 
1 1 1  -26   22    2 o   90.243   7.9552   95.792   16.289   96.666   24.724   95.121   21.653   89.071   12.448   88.973   10.840 0.9852600E-01 16.50579 
1 1 1  -26   22    3 o  164.767   8.0065  318.158   30.152  349.924   44.866  291.996   40.717  170.849   11.523  156.044   11.462 14.80490 16.25287 
1 1 1  -26   22    4 o  153.686   8.3081  277.644   29.162  267.728   46.358  284.138   37.514  147.702   13.853  154.244   10.675 -6.542450 17.48898 
1 1 1  -26   22    5 o  158.637   8.3896  296.151   30.402  361.287   47.864  252.100   39.362  172.866   12.156  144.370   12.002 28.49591 17.08208 
1 1 1  -26   22    6 o   52.815   13.325   35.222   16.130   0.0000   0.0000   35.222   16.130  ?   ?    52.815   13.325 0.000000 13.32498 
1 1 1  -26   22    7 o   86.700   11.189   91.454   21.720   0.0000   0.0000   91.454   21.720  ?   ?    86.700   11.189 0.000000 11.18870 
1 1 1  -26   22    8 o  119.422   10.991  172.733   29.754   0.0000   0.0000  172.733   29.754  ?   ?   119.422   10.991 0.000000 10.99148 
1 1 1  -26   22    9 o   16.340   7.9732 -17.3540   9.7559   0.0000   0.0000 -17.3540   9.7559  ?   ?    16.340   7.9732 0.000000 7.973175 
1 1 1  -26   22   10 o   29.102   12.067   3.9634   13.195   0.0000   0.0000   3.9634   13.195  ?   ?    29.102   12.067 0.000000 12.06707 
1 1 1  -26   22   11 o   54.203   14.808   38.386   18.917   0.0000   0.0000   38.386   18.917  ?   ?    54.203   14.808 0.000000 14.80751 
1 1 1  -26   23    1 o   63.680   9.3410   48.657   13.231   51.076   21.578   47.199   16.749   63.393   15.071   61.782   12.259 1.610874 19.42666 
1 1 1  -26   23    2 o   39.362   10.612   19.031   9.7926   16.831   14.883   20.710   13.004   38.844   13.575   41.247   12.596 -2.402481 18.51863 
1 1 1  -26   23    3 o   79.579   8.8817   75.350   15.927   85.518   25.679   68.992   20.305   82.759   14.036   74.895   12.249 7.863441 18.62934 
1 1 1  -26   23    4 o  112.519   8.4507  149.447   21.639  209.952   36.499  116.657   26.870  131.511   12.247   97.749   12.260 33.76177 17.32934 
1 1 1  -26   23    5 o   64.723   10.091   50.810   14.484   56.805   27.608   48.533   17.014   65.552   17.880   62.442   12.323 3.110039 21.71560 
1 1 1  -26   23    6 o   49.123   11.555   30.140   12.792   33.567   22.780   28.562   15.460   51.533   16.797   47.576   13.533 3.957745 21.57058 
1 1 1  -26   23    7 f   57.562   10.498   40.779   13.343   46.695   21.985   37.330   16.788   59.716   15.812   54.037   13.572 5.678505 20.83825 
1 1 1  -26   23    8 o   29.093   11.725   5.5479   12.028   0.0000   0.0000   5.5479   12.028  ?   ?    29.093   11.725 0.000000 11.72543 
1 1 1  -26   23    9 o   64.477   12.862   52.714   18.344   0.0000   0.0000   52.714   18.344  ?   ?    64.477   12.862 0.000000 12.86155 
1 1 1  -26   23   10 o   41.049   12.599   20.981   12.989   0.0000   0.0000   20.981   12.989  ?   ?    41.049   12.599 0.000000 12.59861 
1 1 1  -26   24    1 o   79.580   8.4747   75.101   15.223   82.059   23.341   69.950   20.082   81.542   12.916   75.533   11.998 6.009560 17.62947 
1 1 1  -26   24    2 o   35.990   11.087   15.548   10.047   5.0163   18.113   20.229   12.076   33.873   14.100   40.635   12.079 -6.761776 18.56613 
1 1 1  -26   24    3 o   63.831   9.3243   49.031   13.242   57.634   22.509   44.478   16.375   67.161   14.999   59.737   12.365 7.424538 19.43859 
1 1 1  -26   24    4 o   27.733   11.028   5.3363   10.494   27.522   23.833   0.0004   11.688   48.314   17.153   25.652   11.027 22.66217 20.39212 
1 1 1  -26   24    5 o   58.443   10.296   41.840   13.290   31.780   26.197   45.327   15.423   50.986   17.995   60.431   11.554 -9.445244 21.38478 
1 1 1  -26   24    6 o   51.323   12.590   33.392   14.698   0.0000   0.0000   33.392   14.698  ?   ?    51.323   12.590 0.000000 12.58959 
1 1 1  -26   24    7 o   51.507   10.622   32.958   12.125   37.128   21.504   31.014   14.682   53.291   16.182   49.335   12.854 3.956112 20.66623 
1 1 1  -26   24    8 f  108.584   8.5176  140.366   21.033  168.127   34.352  123.718   26.602  116.076   13.140  100.208   11.806 15.86884 17.66510 
1 1 1  -26   24    9 o   51.073   11.661   32.872   13.352   62.062   24.923   21.121   15.812   68.459   16.145   41.734   14.010 26.72503 21.37575 
1 1 1  -26   25    1 o   33.619   10.670   13.344   9.2337   29.035   15.163   4.0951   11.641   48.083   13.305   28.010   11.444 20.07343 17.55002 
1 1 1  -26   25    2 o   60.667   9.9248   44.702   13.326   64.662   24.290   36.107   15.939   70.963   15.376   53.472   13.106 17.49051 20.20428 
1 1 1  -26   25    3 o   13.451   6.6006 -13.7993   6.9737   8.9712   14.822 -20.2734   7.9031   33.460   13.169   13.114   6.5379 20.34623 14.70251 
1 1 1  -26   25    4 o   96.979   8.3922  111.673   18.474  140.271   30.878   95.729   23.056  106.414   12.922   88.314   11.674 18.10000 17.41421 
1 1 1  -26   25    5 o   43.378   11.161   23.558   11.163   13.962   22.541   26.676   12.849   40.470   16.140   45.984   12.047 -5.514236 20.14026 
1 1 1  -26   25    6 o   56.144   10.339   38.889   12.817   47.185   23.888   35.535   15.188   59.478   16.789   52.826   12.699 6.652199 21.05130 
1 1 1  -26   25    7 o   76.649   9.2895   70.854   15.990   72.340   27.646   70.106   19.602   73.724   16.741   75.162   11.761 -1.438400 20.45957 
1 1 1  -26   26    1 o   59.098   14.367   44.740   19.273   44.740   19.273   0.0000   0.0000   59.098   14.367  ?   ?  0.000000 14.36717 
1 1 1  -26   26    2 o   66.358   15.557   57.323   23.252   57.323   23.252   0.0000   0.0000   66.358   15.557  ?   ?  0.000000 15.55685 
1 1 1  -26   26    3 o   16.741   7.9582 -10.0203   8.3194 -16.1043   17.898  -8.3435   9.3961   25.600   12.018   18.890   8.8156 6.710630 14.90458 
1 1 1  -26   26    4 o   46.482   11.135   27.090   11.710   4.6793   19.934   38.898   14.469   34.649   14.630   55.675   11.709 -21.02623 18.73853 
1 1 1  -26   26    5 o   63.379   9.7103   48.942   13.660   67.637   25.394   41.330   16.203   71.728   15.865   57.023   12.719 14.70545 20.33377 
1 1 1  -26   26    6 o   26.021   10.088   5.5397   8.5922 -19.3967   22.924   9.6156   9.2678   28.944   13.592   29.999   10.692 -1.054514 17.29327 
1 1 1  -26   27    1 o   12.248   6.0965 -16.8695   6.7570 -16.8695   6.7570   0.0000   0.0000   12.248   6.0965  ?   ?  0.000000 6.096480 
1 1 1  -26   27    2 o   75.676   16.074   75.181   27.024   75.181   27.024   0.0000   0.0000   75.676   16.074  ?   ?  0.000000 16.07399 
1 1 1  -26   27    3 o   33.274   13.720   6.2863   16.929   6.2863   16.929   0.0000   0.0000   33.274   13.720  ?   ?  0.000000 13.72037 
1 1 1  -26   27    4 o   36.528   12.453   15.546   12.495   38.430   21.085   3.1599   15.512   54.113   15.929   30.636   12.919 23.47735 20.50964 
1 1 1  -26   28    1 o   76.599   8.9522   70.524   15.424   53.672   22.564   85.305   21.132   63.871   15.557   83.236   11.372 -19.36523 19.26976 
1 1 1  -26   28    2 o   47.631   15.567   28.703   19.559   28.703   19.559   0.0000   0.0000   47.631   15.567  ?   ?  0.000000 15.56684 
1 1 1  -25  -46    1 o   20.098   10.344   13.472   34.797   0.0000   0.0000   13.472   34.797  ?   ?    20.098   10.344 0.000000 10.34418 
1 1 1  -25  -46    2 o   17.870   9.2190 -26.1032   29.998   0.0000   0.0000 -26.1032   29.998  ?   ?    17.870   9.2190 0.000000 9.218966 
1 1 1  -25  -45    1 o   20.930   10.726   11.806   33.077   0.0000   0.0000   11.806   33.077  ?   ?    20.930   10.726 0.000000 10.72647 
1 1 1  -25  -45    2 o   20.917   10.728   17.979   33.755   0.0000   0.0000   17.979   33.755  ?   ?    20.917   10.728 0.000000 10.72820 
1 1 1  -25  -45    3 o   20.670   10.615   18.260   34.257   0.0000   0.0000   18.260   34.257  ?   ?    20.670   10.615 0.000000 10.61514 
1 1 1  -25  -44    1 o   18.312   8.9130  -2.2937   11.978   0.0000   0.0000  -2.2937   11.978  ?   ?    18.312   8.9130 0.000000 8.913002 
1 1 1  -25  -44    2 o   24.578   12.476   52.030   36.653   0.0000   0.0000   52.030   36.653  ?   ?    24.578   12.476 0.000000 12.47646 
1 1 1  -25  -44    3 o   20.744   10.670  -4.6980   36.274   0.0000   0.0000  -4.6980   36.274  ?   ?    20.744   10.670 0.000000 10.66985 
1 1 1  -25  -44    4 o   21.568   11.038   20.299   33.826   0.0000   0.0000   20.299   33.826  ?   ?    21.568   11.038 0.000000 11.03796 
1 1 1  -25  -43    1 o   36.270   12.606   31.667   12.825   0.0000   0.0000   31.667   12.825  ?   ?    36.270   12.606 0.000000 12.60606 
1 1 1  -25  -43    2 o   20.042   9.5714   0.8179   12.321   0.0000   0.0000   0.8179   12.321  ?   ?    20.042   9.5714 0.000000 9.571438 
1 1 1  -25  -43    3 o   23.107   11.721   9.0722   31.929   0.0000   0.0000   9.0722   31.929  ?   ?    23.107   11.721 0.000000 11.72066 
1 1 1  -25  -43    4 o   28.462   14.286   99.163   40.751   0.0000   0.0000   99.163   40.751  ?   ?    28.462   14.286 0.000000 14.28559 
1 1 1  -25  -43    5 o   20.506   10.514 -12.9021   32.154   0.0000   0.0000 -12.9021   32.154  ?   ?    20.506   10.514 0.000000 10.51401 
1 1 1  -25  -42    1 f   28.391   12.429   18.783   15.412   0.0000   0.0000   18.783   15.412  ?   ?    28.391   12.429 0.000000 12.42894 
1 1 1  -25  -42    2 o   20.851   10.062  -2.3963   14.446   0.0000   0.0000  -2.3963   14.446  ?   ?    20.851   10.062 0.000000 10.06211 
1 1 1  -25  -42    3 o   25.488   11.508   13.259   14.289   0.0000   0.0000   13.259   14.289  ?   ?    25.488   11.508 0.000000 11.50751 
1 1 1  -25  -42    4 o   21.755   10.145   4.9183   12.403   0.0000   0.0000   4.9183   12.403  ?   ?    21.755   10.145 0.000000 10.14482 
1 1 1  -25  -42    5 o   25.294   12.737   26.071   33.782   0.0000   0.0000   26.071   33.782  ?   ?    25.294   12.737 0.000000 12.73691 
1 1 1  -25  -42    6 o   23.890   12.099   20.771   33.163   0.0000   0.0000   20.771   33.163  ?   ?    23.890   12.099 0.000000 12.09921 
1 1 1  -25  -41    1 o   16.778   8.3869 -21.9631   13.389   0.0000   0.0000 -21.9631   13.389  ?   ?    16.778   8.3869 0.000000 8.386909 
1 1 1  -25  -41    2 o   16.776   8.3739 -20.2437   13.137   0.0000   0.0000 -20.2437   13.137  ?   ?    16.776   8.3739 0.000000 8.373927 
1 1 1  -25  -41    3 o   29.072   12.541   19.191   15.219   0.0000   0.0000   19.191   15.219  ?   ?    29.072   12.541 0.000000 12.54129 
1 1 1  -25  -41    4 o   16.934   8.2994 -10.5788   10.919   0.0000   0.0000 -10.5788   10.919  ?   ?    16.934   8.2994 0.000000 8.299439 
1 1 1  -25  -41    5 o   14.725   7.2803 -12.6540   9.0354   0.0000   0.0000 -12.6540   9.0354  ?   ?    14.725   7.2803 0.000000 7.280270 
1 1 1  -25  -41    6 o   20.292   10.333 -33.4812   26.605   0.0000   0.0000 -33.4812   26.605  ?   ?    20.292   10.333 0.000000 10.33274 
1 1 1  -25  -41    7 o   23.563   11.915   2.2746   31.385   0.0000   0.0000   2.2746   31.385  ?   ?    23.563   11.915 0.000000 11.91476 
1 1 1  -25  -40    1 o   28.867   12.924   13.703   17.601   0.0000   0.0000   13.703   17.601  ?   ?    28.867   12.924 0.000000 12.92378 
1 1 1  -25  -40    2 o   32.924   13.398   23.401   15.878   0.0000   0.0000   23.401   15.878  ?   ?    32.924   13.398 0.000000 13.39807 
1 1 1  -25  -40    3 o   30.036   12.160   17.474   13.000   0.0000   0.0000   17.474   13.000  ?   ?    30.036   12.160 0.000000 12.15986 
1 1 1  -25  -40    4 o   12.016   6.0425 -18.3345   7.4639   0.0000   0.0000 -18.3345   7.4639  ?   ?    12.016   6.0425 0.000000 6.042474 
1 1 1  -25  -40    5 o   38.908   13.300   33.627   14.255   0.0000   0.0000   33.627   14.255  ?   ?    38.908   13.300 0.000000 13.30020 
1 1 1  -25  -40    6 o   33.010   12.679   24.775   13.481   0.0000   0.0000   24.775   13.481  ?   ?    33.010   12.679 0.000000 12.67926 
1 1 1  -25  -40    7 o   27.001   13.395   18.708   31.568   0.0000   0.0000   18.708   31.568  ?   ?    27.001   13.395 0.000000 13.39515 
1 1 1  -25  -40    8 o   26.122   13.056   17.952   32.395   0.0000   0.0000   17.952   32.395  ?   ?    26.122   13.056 0.000000 13.05601 
1 1 1  -25  -39    1 o   27.754   12.081   9.3404   14.381   0.0000   0.0000   9.3404   14.381  ?   ?    27.754   12.081 0.000000 12.08081 
1 1 1  -25  -39    2 o   55.450   13.874   55.962   17.591   0.0000   0.0000   55.962   17.591  ?   ?    55.450   13.874 0.000000 13.87420 
1 1 1  -25  -39    3 o   27.437   11.619   10.816   12.635   0.0000   0.0000   10.816   12.635  ?   ?    27.437   11.619 0.000000 11.61923 
1 1 1  -25  -39    4 o   36.795   12.309   25.066   12.207   0.0000   0.0000   25.066   12.207  ?   ?    36.795   12.309 0.000000 12.30904 
1 1 1  -25  -39    5 o   37.848   13.081   29.141   13.800   0.0000   0.0000   29.141   13.800  ?   ?    37.848   13.081 0.000000 13.08061 
1 1 1  -25  -39    6 o   32.186   12.585   21.463   13.460   0.0000   0.0000   21.463   13.460  ?   ?    32.186   12.585 0.000000 12.58460 
1 1 1  -25  -39    7 o   20.474   10.424 -46.8886   26.998   0.0000   0.0000 -46.8886   26.998  ?   ?    20.474   10.424 0.000000 10.42377 
1 1 1  -25  -39    9 o   30.606   14.964   46.574   34.872   0.0000   0.0000   46.574   34.872  ?   ?    30.606   14.964 0.000000 14.96446 
1 1 1  -25  -39   10 o   25.764   12.890   13.584   31.922   0.0000   0.0000   13.584   31.922  ?   ?    25.764   12.890 0.000000 12.88964 
1 1 1  -25  -38    1 o   17.483   8.4387 -11.2305   10.174   0.0000   0.0000 -11.2305   10.174  ?   ?    17.483   8.4387 0.000000 8.438712 
1 1 1  -25  -38    2 o   42.276   13.131   30.506   14.060   0.0000   0.0000   30.506   14.060  ?   ?    42.276   13.131 0.000000 13.13106 
1 1 1  -25  -38    3 o   39.914   13.995   29.847   15.825   0.0000   0.0000   29.847   15.825  ?   ?    39.914   13.995 0.000000 13.99451 
1 1 1  -25  -38    4 o   23.946   10.515   4.2625   11.107   0.0000   0.0000   4.2625   11.107  ?   ?    23.946   10.515 0.000000 10.51522 
1 1 1  -25  -38    5 o   27.937   11.767   11.246   12.845   0.0000   0.0000   11.246   12.845  ?   ?    27.937   11.767 0.000000 11.76713 
1 1 1  -25  -38    6 o   36.760   16.968   48.603   33.373   0.0000   0.0000   48.603   33.373  ?   ?    36.760   16.968 0.000000 16.96754 
1 1 1  -25  -38    7 o   42.154   14.437   39.301   16.798   0.0000   0.0000   39.301   16.798  ?   ?    42.154   14.437 0.000000 14.43681 
1 1 1  -25  -38    8 o   26.101   11.065   10.486   11.480   0.0000   0.0000   10.486   11.480  ?   ?    26.101   11.065 0.000000 11.06544 
1 1 1  -25  -38    9 o   26.165   13.036  -0.0003   31.188   0.0000   0.0000  -0.0003   31.188  ?   ?    26.165   13.036 0.000000 13.03553 
1 1 1  -25  -38   10 o   28.997   14.275   26.344   33.462   0.0000   0.0000   26.344   33.462  ?   ?    28.997   14.275 0.000000 14.27451 
1 1 1  -25  -38   11 o   29.620   14.580   39.248   34.887   0.0000   0.0000   39.248   34.887  ?   ?    29.620   14.580 0.000000 14.58003 
1 1 1  -25  -37    1 o   33.473   12.086   16.324   11.884   0.0000   0.0000   16.324   11.884  ?   ?    33.473   12.086 0.000000 12.08575 
1 1 1  -25  -37    2 o   36.971   12.343   21.214   12.275   0.0000   0.0000   21.214   12.275  ?   ?    36.971   12.343 0.000000 12.34270 
1 1 1  -25  -37    3 o   18.882   9.0107  -9.3056   10.876   0.0000   0.0000  -9.3056   10.876  ?   ?    18.882   9.0107 0.000000 9.010704 
1 1 1  -25  -37    4 o   30.290   12.610   12.346   14.491   0.0000   0.0000   12.346   14.491  ?   ?    30.290   12.610 0.000000 12.60986 
1 1 1  -25  -37    5 o   29.549   14.276  -1.9248   29.285   0.0000   0.0000  -1.9248   29.285  ?   ?    29.549   14.276 0.000000 14.27605 
1 1 1  -25  -37    6 o   25.124   10.950   5.6063   11.848   0.0000   0.0000   5.6063   11.848  ?   ?    25.124   10.950 0.000000 10.95016 
1 1 1  -25  -37    7 o   51.745   13.222   47.250   15.741   0.0000   0.0000   47.250   15.741  ?   ?    51.745   13.222 0.000000 13.22249 
1 1 1  -25  -37    8 o   27.191   11.732   10.296   13.325   0.0000   0.0000   10.296   13.325  ?   ?    27.191   11.732 0.000000 11.73240 
1 1 1  -25  -37    9 o   26.149   11.115   9.7670   11.634   0.0000   0.0000   9.7670   11.634  ?   ?    26.149   11.115 0.000000 11.11491 
1 1 1  -25  -37   10 o   44.148   19.868  117.139   42.203   0.0000   0.0000  117.139   42.203  ?   ?    44.148   19.868 0.000000 19.86849 
1 1 1  -25  -37   11 o   29.549   14.517   25.028   34.057   0.0000   0.0000   25.028   34.057  ?   ?    29.549   14.517 0.000000 14.51727 
1 1 1  -25  -37   12 o   31.762   15.477   48.952   36.408   0.0000   0.0000   48.952   36.408  ?   ?    31.762   15.477 0.000000 15.47722 
1 1 1  -25  -36    1 o   34.914   12.051   17.189   11.712   0.0000   0.0000   17.189   11.712  ?   ?    34.914   12.051 0.000000 12.05132 
1 1 1  -25  -36    2 o   19.810   9.2115  -5.6514   10.113   0.0000   0.0000  -5.6514   10.113  ?   ?    19.810   9.2115 0.000000 9.211535 
1 1 1  -25  -36    3 o   20.763   9.0522   0.8033   8.1020   0.0000   0.0000   0.8033   8.1020  ?   ?    20.763   9.0522 0.000000 9.052197 
1 1 1  -25  -36    4 o   29.940   14.299  -6.4261   27.507   0.0000   0.0000  -6.4261   27.507  ?   ?    29.940   14.299 0.000000 14.29911 
1 1 1  -25  -36    5 o   31.566   12.468   14.033   13.329   0.0000   0.0000   14.033   13.329  ?   ?    31.566   12.468 0.000000 12.46818 
1 1 1  -25  -36    6 o   31.672   12.342   14.862   12.911   0.0000   0.0000   14.862   12.911  ?   ?    31.672   12.342 0.000000 12.34187 
1 1 1  -25  -36    7 o   20.204   9.3351  -3.0819   10.138   0.0000   0.0000  -3.0819   10.138  ?   ?    20.204   9.3351 0.000000 9.335136 
1 1 1  -25  -36    8 o   21.761   10.100  -2.5006   12.070   0.0000   0.0000  -2.5006   12.070  ?   ?    21.761   10.100 0.000000 10.10003 
1 1 1  -25  -36    9 o   33.558   12.849   20.433   13.816   0.0000   0.0000   20.433   13.816  ?   ?    33.558   12.849 0.000000 12.84926 
1 1 1  -25  -36   10 o   27.787   11.778   11.636   13.001   0.0000   0.0000   11.636   13.001  ?   ?    27.787   11.778 0.000000 11.77775 
1 1 1  -25  -36   11 o   31.056   15.062   24.302   33.405   0.0000   0.0000   24.302   33.405  ?   ?    31.056   15.062 0.000000 15.06225 
1 1 1  -25  -36   12 o   39.022   18.026   79.958   37.771   0.0000   0.0000   79.958   37.771  ?   ?    39.022   18.026 0.000000 18.02573 
1 1 1  -25  -36   13 o   29.492   14.471   24.321   33.495   0.0000   0.0000   24.321   33.495  ?   ?    29.492   14.471 0.000000 14.47062 
1 1 1  -25  -35    1 o   57.479   20.475   63.989   33.984   0.0000   0.0000   63.989   33.984  ?   ?    57.479   20.475 0.000000 20.47524 
1 1 1  -25  -35    2 o   30.385   10.953   11.583   9.7562   0.0000   0.0000   11.583   9.7562  ?   ?    30.385   10.953 0.000000 10.95316 
1 1 1  -25  -35    3 o   54.716   20.313   62.891   33.932   0.0000   0.0000   62.891   33.932  ?   ?    54.716   20.313 0.000000 20.31309 
1 1 1  -25  -35    4 o   41.677   13.147   26.405   14.039   0.0000   0.0000   26.405   14.039  ?   ?    41.677   13.147 0.000000 13.14729 
1 1 1  -25  -35    5 o   29.830   11.740   10.827   11.779   0.0000   0.0000   10.827   11.779  ?   ?    29.830   11.740 0.000000 11.73968 
1 1 1  -25  -35    6 o   38.331   12.891   22.948   13.387   0.0000   0.0000   22.948   13.387  ?   ?    38.331   12.891 0.000000 12.89087 
1 1 1  -25  -35    7 o   49.700   12.770   38.760   14.627   0.0000   0.0000   38.760   14.627  ?   ?    49.700   12.770 0.000000 12.77024 
1 1 1  -25  -35    8 o   26.474   10.843   7.8414   10.481   0.0000   0.0000   7.8414   10.481  ?   ?    26.474   10.843 0.000000 10.84299 
1 1 1  -25  -35    9 o   29.726   11.690   12.838   11.672   0.0000   0.0000   12.838   11.672  ?   ?    29.726   11.690 0.000000 11.69018 
1 1 1  -25  -35   10 o   24.283   10.594   4.7045   11.112   0.0000   0.0000   4.7045   11.112  ?   ?    24.283   10.594 0.000000 10.59379 
1 1 1  -25  -35   11 o   22.725   10.142   2.6840   10.748   0.0000   0.0000   2.6840   10.748  ?   ?    22.725   10.142 0.000000 10.14156 
1 1 1  -25  -35   12 o   37.281   17.360   55.651   36.110   0.0000   0.0000   55.651   36.110  ?   ?    37.281   17.360 0.000000 17.35958 
1 1 1  -25  -35   13 o   37.347   17.445   64.476   36.925   0.0000   0.0000   64.476   36.925  ?   ?    37.347   17.445 0.000000 17.44475 
1 1 1  -25  -35   14 o   35.658   16.862   60.516   36.403   0.0000   0.0000   60.516   36.403  ?   ?    35.658   16.862 0.000000 16.86152 
1 1 1  -25  -34    1 o   30.513   14.148  -8.1578   23.597   0.0000   0.0000  -8.1578   23.597  ?   ?    30.513   14.148 0.000000 14.14831 
1 1 1  -25  -34    2 o   32.301   15.206 -11.6370   29.001   0.0000   0.0000 -11.6370   29.001  ?   ?    32.301   15.206 0.000000 15.20561 
1 1 1  -25  -34    4 o   26.914   11.211   5.3234   11.462   0.0000   0.0000   5.3234   11.462  ?   ?    26.914   11.211 0.000000 11.21063 
1 1 1  -25  -34    5 o   26.800   11.267   5.1571   11.742   0.0000   0.0000   5.1571   11.742  ?   ?    26.800   11.267 0.000000 11.26734 
1 1 1  -25  -34    6 o   27.623   11.361   7.1221   11.569   0.0000   0.0000   7.1221   11.569  ?   ?    27.623   11.361 0.000000 11.36122 
1 1 1  -25  -34    7 o   22.955   10.263  -0.4246   11.062   0.0000   0.0000  -0.4246   11.062  ?   ?    22.955   10.263 0.000000 10.26349 
1 1 1  -25  -34    8 o   33.707   12.240   16.649   12.211   0.0000   0.0000   16.649   12.211  ?   ?    33.707   12.240 0.000000 12.23960 
1 1 1  -25  -34    9 o   23.873   10.733   0.4504   12.280   0.0000   0.0000   0.4504   12.280  ?   ?    23.873   10.733 0.000000 10.73277 
1 1 1  -25  -34   10 o   26.023   11.363   5.1459   12.808   0.0000   0.0000   5.1459   12.808  ?   ?    26.023   11.363 0.000000 11.36286 
1 1 1  -25  -34   11 f   33.610   15.940   17.961   32.988   0.0000   0.0000   17.961   32.988  ?   ?    33.610   15.940 0.000000 15.93962 
1 1 1  -25  -34   12 o   43.641   13.584   35.072   15.038   0.0000   0.0000   35.072   15.038  ?   ?    43.641   13.584 0.000000 13.58435 
1 1 1  -25  -34   13 o   29.123   13.920   8.3615   26.182   0.0000   0.0000   8.3615   26.182  ?   ?    29.123   13.920 0.000000 13.92045 
1 1 1  -25  -34   14 o   29.501   14.050   13.916   26.173   0.0000   0.0000   13.916   26.173  ?   ?    29.501   14.050 0.000000 14.04999 
1 1 1  -25  -34   15 o   29.465   14.100   16.453   27.032   0.0000   0.0000   16.453   27.032  ?   ?    29.465   14.100 0.000000 14.10005 
1 1 1  -25  -33    1 o   60.586   18.306   56.139   27.565   0.0000   0.0000   56.139   27.565  ?   ?    60.586   18.306 0.000000 18.30565 
1 1 1  -25  -33    3 o   49.853   19.590   39.448   32.752   0.0000   0.0000   39.448   32.752  ?   ?    49.853   19.590 0.000000 19.58962 
1 1 1  -25  -33    4 o   70.410   21.166   89.686   36.920   0.0000   0.0000   89.686   36.920  ?   ?    70.410   21.166 0.000000 21.16607 
1 1 1  -25  -33    5 o   41.182   12.451   23.743   12.750   0.0000   0.0000   23.743   12.750  ?   ?    41.182   12.451 0.000000 12.45124 
1 1 1  -25  -33    6 o   25.526   11.034   2.3230   11.828   0.0000   0.0000   2.3230   11.828  ?   ?    25.526   11.034 0.000000 11.03405 
1 1 1  -25  -33    7 o   22.721   10.097  -0.6021   10.537   0.0000   0.0000  -0.6021   10.537  ?   ?    22.721   10.097 0.000000 10.09685 
1 1 1  -25  -33    8 o   36.588   12.932   19.543   13.533   0.0000   0.0000   19.543   13.533  ?   ?    36.588   12.932 0.000000 12.93180 
1 1 1  -25  -33    9 o   40.605   12.321   24.845   12.470   0.0000   0.0000   24.845   12.470  ?   ?    40.605   12.321 0.000000 12.32130 
1 1 1  -25  -33   10 o   29.812   11.243   11.852   10.479   0.0000   0.0000   11.852   10.479  ?   ?    29.812   11.243 0.000000 11.24308 
1 1 1  -25  -33   11 o   60.085   11.059   52.573   14.671   0.0000   0.0000   52.573   14.671  ?   ?    60.085   11.059 0.000000 11.05855 
1 1 1  -25  -33   12 o   23.355   10.546   0.7238   12.002   0.0000   0.0000   0.7238   12.002  ?   ?    23.355   10.546 0.000000 10.54555 
1 1 1  -25  -33   13 o   31.047   12.531   15.315   13.759   0.0000   0.0000   15.315   13.759  ?   ?    31.047   12.531 0.000000 12.53121 
1 1 1  -25  -33   14 o   36.670   17.144   43.767   35.800   0.0000   0.0000   43.767   35.800  ?   ?    36.670   17.144 0.000000 17.14449 
1 1 1  -25  -33   15 o   39.184   17.945   63.017   36.325   0.0000   0.0000   63.017   36.325  ?   ?    39.184   17.945 0.000000 17.94488 
1 1 1  -25  -33   16 o   30.590   14.891   19.715   33.470   0.0000   0.0000   19.715   33.470  ?   ?    30.590   14.891 0.000000 14.89116 
1 1 1  -25  -32    1 o   63.748   11.551   51.925   16.259   0.0000   0.0000   51.925   16.259  ?   ?    63.748   11.551 0.000000 11.55070 
1 1 1  -25  -32    2 o   45.518   12.281   27.305   13.108   0.0000   0.0000   27.305   13.108  ?   ?    45.518   12.281 0.000000 12.28055 
1 1 1  -25  -32    3 o   63.016   18.087   59.827   27.494   0.0000   0.0000   59.827   27.494  ?   ?    63.016   18.087 0.000000 18.08687 
1 1 1  -25  -32    4 o   69.494   21.027   81.393   36.351   0.0000   0.0000   81.393   36.351  ?   ?    69.494   21.027 0.000000 21.02672 
1 1 1  -25  -32    5 o   57.426   10.827   43.126   13.731   0.0000   0.0000   43.126   13.731  ?   ?    57.426   10.827 0.000000 10.82735 
1 1 1  -25  -32    6 f   51.292   12.212   36.138   14.153   0.0000   0.0000   36.138   14.153  ?   ?    51.292   12.212 0.000000 12.21234 
1 1 1  -25  -32    7 o   44.796   12.373   28.177   13.126   0.0000   0.0000   28.177   13.126  ?   ?    44.796   12.373 0.000000 12.37296 
1 1 1  -25  -32    8 o   34.222   11.127   15.825  10.0000   0.0000   0.0000   15.825  10.0000  ?   ?    34.222   11.127 0.000000 11.12724 
1 1 1  -25  -32    9 o   27.850   11.639   6.3765   12.416   0.0000   0.0000   6.3765   12.416  ?   ?    27.850   11.639 0.000000 11.63931 
1 1 1  -25  -32   10 o   71.624   9.7938   68.614   15.660   0.0000   0.0000   68.614   15.660  ?   ?    71.624   9.7938 0.000000 9.793827 
1 1 1  -25  -32   11 o   33.579   12.098   16.268   11.900   0.0000   0.0000   16.268   11.900  ?   ?    33.579   12.098 0.000000 12.09802 
1 1 1  -25  -32   12 o   64.803   10.608   59.452   15.215   0.0000   0.0000   59.452   15.215  ?   ?    64.803   10.608 0.000000 10.60847 
1 1 1  -25  -32   13 o   33.680   12.551   17.967   12.977   0.0000   0.0000   17.967   12.977  ?   ?    33.680   12.551 0.000000 12.55060 
1 1 1  -25  -32   14 f   93.640   9.5125  123.404   20.137   0.0000   0.0000  123.404   20.137  ?   ?    93.640   9.5125 0.000000 9.512493 
1 1 1  -25  -32   15 o   37.627   16.703   38.507   28.761   0.0000   0.0000   38.507   28.761  ?   ?    37.627   16.703 0.000000 16.70323 
1 1 1  -25  -32   16 o   26.797   13.253 -10.6750   30.026   0.0000   0.0000 -10.6750   30.026  ?   ?    26.797   13.253 0.000000 13.25298 
1 1 1  -25  -32   17 o   23.393   11.753 -30.6744   27.913   0.0000   0.0000 -30.6744   27.913  ?   ?    23.393   11.753 0.000000 11.75275 
1 1 1  -25  -31    1 o   73.454   9.8077   66.068   16.103   0.0000   0.0000   66.068   16.103  ?   ?    73.454   9.8077 0.000000 9.807741 
1 1 1  -25  -31    2 o   23.845   10.513  -1.8441   11.205   0.0000   0.0000  -1.8441   11.205  ?   ?    23.845   10.513 0.000000 10.51260 
1 1 1  -25  -31    3 o   35.495   11.645   15.516   10.941   0.0000   0.0000   15.516   10.941  ?   ?    35.495   11.645 0.000000 11.64510 
1 1 1  -25  -31    4 o   63.114   10.849   50.596   15.132   0.0000   0.0000   50.596   15.132  ?   ?    63.114   10.849 0.000000 10.84919 
1 1 1  -25  -31    5 o   54.559   20.183   46.023   33.446   0.0000   0.0000   46.023   33.446  ?   ?    54.559   20.183 0.000000 20.18319 
1 1 1  -25  -31    6 o   24.849   10.929  -0.6188   12.044   0.0000   0.0000  -0.6188   12.044  ?   ?    24.849   10.929 0.000000 10.92938 
1 1 1  -25  -31    7 o   95.547   8.9479  113.833   19.371   0.0000   0.0000  113.833   19.371  ?   ?    95.547   8.9479 0.000000 8.947944 
1 1 1  -25  -31    8 o   58.772   10.869   45.696   14.104   0.0000   0.0000   45.696   14.104  ?   ?    58.772   10.869 0.000000 10.86859 
1 1 1  -25  -31    9 f   39.485   13.259   22.125   14.163   0.0000   0.0000   22.125   14.163  ?   ?    39.485   13.259 0.000000 13.25896 
1 1 1  -25  -31   10 o   42.186   12.206   25.531   12.475   0.0000   0.0000   25.531   12.475  ?   ?    42.186   12.206 0.000000 12.20646 
1 1 1  -25  -31   11 o   35.321   16.249   7.3586   30.241   0.0000   0.0000   7.3586   30.241  ?   ?    35.321   16.249 0.000000 16.24862 
1 1 1  -25  -31   12 o   26.743   13.100 -26.3769   27.104   0.0000   0.0000 -26.3769   27.104  ?   ?    26.743   13.100 0.000000 13.10029 
1 1 1  -25  -31   13 o   74.780   10.071   77.032   16.826   0.0000   0.0000   77.032   16.826  ?   ?    74.780   10.071 0.000000 10.07081 
1 1 1  -25  -31   14 o   33.457   15.734   10.884   30.910   0.0000   0.0000   10.884   30.910  ?   ?    33.457   15.734 0.000000 15.73386 
1 1 1  -25  -31   15 o   29.492   11.606   12.437   11.511   0.0000   0.0000   12.437   11.511  ?   ?    29.492   11.606 0.000000 11.60595 
1 1 1  -25  -31   16 o   31.299   14.997   10.411   30.799   0.0000   0.0000   10.411   30.799  ?   ?    31.299   14.997 0.000000 14.99740 
1 1 1  -25  -31   17 o   33.330   15.817   25.650   32.588   0.0000   0.0000   25.650   32.588  ?   ?    33.330   15.817 0.000000 15.81727 
1 1 1  -25  -31   18 o   34.283   16.158   35.124   32.921   0.0000   0.0000   35.124   32.921  ?   ?    34.283   16.158 0.000000 16.15764 
1 1 1  -25  -30    1 o   66.929   10.209   54.858   15.169   0.0000   0.0000   54.858   15.169  ?   ?    66.929   10.209 0.000000 10.20939 
1 1 1  -25  -30    2 o   31.039   11.541   9.6701   10.961   0.0000   0.0000   9.6701   10.961  ?   ?    31.039   11.541 0.000000 11.54086 
1 1 1  -25  -30    3 o   27.972   11.558   4.0234   12.046   0.0000   0.0000   4.0234   12.046  ?   ?    27.972   11.558 0.000000 11.55780 
1 1 1  -25  -30    4 o   49.678   11.183   31.431   12.427   0.0000   0.0000   31.431   12.427  ?   ?    49.678   11.183 0.000000 11.18256 
1 1 1  -25  -30    5 o  100.219   8.6742  121.628   19.733   0.0000   0.0000  121.628   19.733  ?   ?   100.219   8.6742 0.000000 8.674243 
1 1 1  -25  -30    6 o   30.709   14.620 -24.0690   28.283   0.0000   0.0000 -24.0690   28.283  ?   ?    30.709   14.620 0.000000 14.61964 
1 1 1  -25  -30    7 o   56.265   20.547   50.849   34.483   0.0000   0.0000   50.849   34.483  ?   ?    56.265   20.547 0.000000 20.54747 
1 1 1  -25  -30    8 o   56.868   11.978   43.197   15.121   0.0000   0.0000   43.197   15.121  ?   ?    56.868   11.978 0.000000 11.97752 
1 1 1  -25  -30    9 o   42.156   12.644   24.531   13.186   0.0000   0.0000   24.531   13.186  ?   ?    42.156   12.644 0.000000 12.64378 
1 1 1  -25  -30   10 o   37.481   12.456   19.219   12.504   0.0000   0.0000   19.219   12.504  ?   ?    37.481   12.456 0.000000 12.45575 
1 1 1  -25  -30   11 o   84.245   10.755   94.601   20.297   0.0000   0.0000   94.601   20.297  ?   ?    84.245   10.755 0.000000 10.75463 
1 1 1  -25  -30   12 o   32.220   11.878   13.591   11.567   0.0000   0.0000   13.591   11.567  ?   ?    32.220   11.878 0.000000 11.87832 
1 1 1  -25  -30   13 f   31.389   14.874  -5.6466   28.608   0.0000   0.0000  -5.6466   28.608  ?   ?    31.389   14.874 0.000000 14.87384 
1 1 1  -25  -30   14 o   61.214   11.521   54.128   15.575   0.0000   0.0000   54.128   15.575  ?   ?    61.214   11.521 0.000000 11.52131 
1 1 1  -25  -30   15 o   33.753   15.830   10.890   30.927   0.0000   0.0000   10.890   30.927  ?   ?    33.753   15.830 0.000000 15.83016 
1 1 1  -25  -30   16 o   30.276   12.210   13.106   13.050   0.0000   0.0000   13.106   13.050  ?   ?    30.276   12.210 0.000000 12.20957 
1 1 1  -25  -30   17 o   27.314   13.433 -13.5636   29.401   0.0000   0.0000 -13.5636   29.401  ?   ?    27.314   13.433 0.000000 13.43324 
1 1 1  -25  -30   18 o   30.843   14.829   10.719   30.702   0.0000   0.0000   10.719   30.702  ?   ?    30.843   14.829 0.000000 14.82939 
1 1 1  -25  -30   19 o   30.580   14.815   13.220   32.082   0.0000   0.0000   13.220   32.082  ?   ?    30.580   14.815 0.000000 14.81472 
1 1 1  -25  -29    1 o   31.763   12.650   7.3582   13.828   0.0000   0.0000   7.3582   13.828  ?   ?    31.763   12.650 0.000000 12.65017 
1 1 1  -25  -29    2 o   39.268   13.004   18.446   13.632   0.0000   0.0000   18.446   13.632  ?   ?    39.268   13.004 0.000000 13.00406 
1 1 1  -25  -29    3 o   27.571   10.990   5.3796   10.445   0.0000   0.0000   5.3796   10.445  ?   ?    27.571   10.990 0.000000 10.98985 
1 1 1  -25  -29    4 o   81.107   9.4035   79.608   17.161   0.0000   0.0000   79.608   17.161  ?   ?    81.107   9.4035 0.000000 9.403474 
1 1 1  -25  -29    5 f   58.365   11.210   42.874   14.454   0.0000   0.0000   42.874   14.454  ?   ?    58.365   11.210 0.000000 11.21033 
1 1 1  -25  -29    6 f  129.785   7.7493  200.824   22.951   0.0000   0.0000  200.824   22.951  ?   ?   129.785   7.7493 0.000000 7.749275 
1 1 1  -25  -29    7 o   58.793   20.731   52.704   34.761   0.0000   0.0000   52.704   34.761  ?   ?    58.793   20.731 0.000000 20.73077 
1 1 1  -25  -29    8 o   39.156   12.854   19.835   13.329   0.0000   0.0000   19.835   13.329  ?   ?    39.156   12.854 0.000000 12.85381 
1 1 1  -25  -29    9 o   29.141   11.215   8.4972   10.562   0.0000   0.0000   8.4972   10.562  ?   ?    29.141   11.215 0.000000 11.21534 
1 1 1  -25  -29   10 o   44.563   12.598   27.299   13.439   0.0000   0.0000   27.299   13.439  ?   ?    44.563   12.598 0.000000 12.59773 
1 1 1  -25  -29   11 o   70.850   10.064   64.914   15.886   0.0000   0.0000   64.914   15.886  ?   ?    70.850   10.064 0.000000 10.06379 
1 1 1  -25  -29   12 o   65.695   10.794   57.635   15.692   0.0000   0.0000   57.635   15.692  ?   ?    65.695   10.794 0.000000 10.79425 
1 1 1  -25  -29   13 o   86.236   9.2954   96.450   18.086   0.0000   0.0000   96.450   18.086  ?   ?    86.236   9.2954 0.000000 9.295426 
1 1 1  -25  -29   14 o   29.021   11.622   9.3004   11.737   0.0000   0.0000   9.3004   11.737  ?   ?    29.021   11.622 0.000000 11.62230 
1 1 1  -25  -29   15 o   62.365   11.130   55.168   15.329   0.0000   0.0000   55.168   15.329  ?   ?    62.365   11.130 0.000000 11.13045 
1 1 1  -25  -29   16 o   45.813   12.915   33.552   14.144   0.0000   0.0000   33.552   14.144  ?   ?    45.813   12.915 0.000000 12.91452 
1 1 1  -25  -29   17 o   55.582   11.381   46.488   14.014   0.0000   0.0000   46.488   14.014  ?   ?    55.582   11.381 0.000000 11.38131 
1 1 1  -25  -29   18 o   30.655   14.766   4.1897   30.758   0.0000   0.0000   4.1897   30.758  ?   ?    30.655   14.766 0.000000 14.76569 
1 1 1  -25  -29   19 o   52.596   21.324  106.611   40.047   0.0000   0.0000  106.611   40.047  ?   ?    52.596   21.324 0.000000 21.32422 
1 1 1  -25  -29   20 o   27.235   13.429  -7.7539   30.030   0.0000   0.0000  -7.7539   30.030  ?   ?    27.235   13.429 0.000000 13.42912 
1 1 1  -25  -28    1 o   59.222   12.177   43.587   15.979   0.0000   0.0000   43.587   15.979  ?   ?    59.222   12.177 0.000000 12.17657 
1 1 1  -25  -28    2 o   35.356   13.113   12.510   14.133   0.0000   0.0000   12.510   14.133  ?   ?    35.356   13.113 0.000000 13.11262 
1 1 1  -25  -28    3 o   39.545   13.144   18.542   13.923   0.0000   0.0000   18.542   13.923  ?   ?    39.545   13.144 0.000000 13.14364 
1 1 1  -25  -28    4 o  106.658   8.4654  135.117   20.529   0.0000   0.0000  135.117   20.529  ?   ?   106.658   8.4654 0.000000 8.465360 
1 1 1  -25  -28    5 f   74.954   9.1993   67.784   15.476   0.0000   0.0000   67.784   15.476  ?   ?    74.954   9.1993 0.000000 9.199267 
1 1 1  -25  -28    6 o   67.348   9.9062   55.569   14.838   0.0000   0.0000   55.569   14.838  ?   ?    67.348   9.9062 0.000000 9.906154 
1 1 1  -25  -28    7 o   54.541   11.734   37.970   14.236   0.0000   0.0000   37.970   14.236  ?   ?    54.541   11.734 0.000000 11.73448 
1 1 1  -25  -28    8 o   47.782   18.698   27.865   29.736   0.0000   0.0000   27.865   29.736  ?   ?    47.782   18.698 0.000000 18.69829 
1 1 1  -25  -28    9 o   84.676   9.4413   88.517   18.016   0.0000   0.0000   88.517   18.016  ?   ?    84.676   9.4413 0.000000 9.441300 
1 1 1  -25  -28   10 o  124.953   8.2076  189.985   23.380   0.0000   0.0000  189.985   23.380  ?   ?   124.953   8.2076 0.000000 8.207574 
1 1 1  -25  -28   11 o   59.402   20.900   61.599   35.318   0.0000   0.0000   61.599   35.318  ?   ?    59.402   20.900 0.000000 20.90026 
1 1 1  -25  -28   12 o   92.734   8.9426  107.914   18.775   0.0000   0.0000  107.914   18.775  ?   ?    92.734   8.9426 0.000000 8.942572 
1 1 1  -25  -28   13 o   86.168   10.700   97.996   20.683   0.0000   0.0000   97.996   20.683  ?   ?    86.168   10.700 0.000000 10.70041 
1 1 1  -25  -28   14 o   28.036   10.987   8.4012   10.279   0.0000   0.0000   8.4012   10.279  ?   ?    28.036   10.987 0.000000 10.98698 
1 1 1  -25  -28   15 o   37.474   12.583   20.569   12.756   0.0000   0.0000   20.569   12.756  ?   ?    37.474   12.583 0.000000 12.58318 
1 1 1  -25  -28   16 f   30.868   12.203   12.169   12.777   0.0000   0.0000   12.169   12.777  ?   ?    30.868   12.203 0.000000 12.20279 
1 1 1  -25  -28   17 o   63.998   11.647   60.226   16.458   0.0000   0.0000   60.226   16.458  ?   ?    63.998   11.647 0.000000 11.64662 
1 1 1  -25  -28   18 o   20.454   9.3258  -1.8456   9.6694   0.0000   0.0000  -1.8456   9.6694  ?   ?    20.454   9.3258 0.000000 9.325755 
1 1 1  -25  -28   19 o   19.104   9.7424 -70.5736   24.359   0.0000   0.0000 -70.5736   24.359  ?   ?    19.104   9.7424 0.000000 9.742364 
1 1 1  -25  -27    1 o  207.370   11.143  512.720   52.776   0.0000   0.0000  512.720   52.776  ?   ?   207.370   11.143 0.000000 11.14263 
1 1 1  -25  -27    2 o   65.769   11.560   53.019   16.793   0.0000   0.0000   53.019   16.793  ?   ?    65.769   11.560 0.000000 11.55976 
1 1 1  -25  -27    3 o   55.036   12.901   38.001   15.991   0.0000   0.0000   38.001   15.991  ?   ?    55.036   12.901 0.000000 12.90079 
1 1 1  -25  -27    4 o  157.075   8.1156  290.205   29.124   0.0000   0.0000  290.205   29.124  ?   ?   157.075   8.1156 0.000000 8.115600 
1 1 1  -25  -27    5 o   66.717   10.718   54.483   15.837   0.0000   0.0000   54.483   15.837  ?   ?    66.717   10.718 0.000000 10.71785 
1 1 1  -25  -27    6 o  157.201   8.0463  291.976   28.901   0.0000   0.0000  291.976   28.901  ?   ?   157.201   8.0463 0.000000 8.046340 
1 1 1  -25  -27    7 o   20.690   9.6476  -9.4636   11.215   0.0000   0.0000  -9.4636   11.215  ?   ?    20.690   9.6476 0.000000 9.647620 
1 1 1  -25  -27    8 o   39.207   12.601   19.099   12.848   0.0000   0.0000   19.099   12.848  ?   ?    39.207   12.601 0.000000 12.60147 
1 1 1  -25  -27    9 o   58.868   18.903   50.092   28.916   0.0000   0.0000   50.092   28.916  ?   ?    58.868   18.903 0.000000 18.90299 
1 1 1  -25  -27   10 o   47.216   12.345   29.377   13.510   0.0000   0.0000   29.377   13.510  ?   ?    47.216   12.345 0.000000 12.34466 
1 1 1  -25  -27   11 o   51.982   11.383   35.354   13.188   0.0000   0.0000   35.354   13.188  ?   ?    51.982   11.383 0.000000 11.38330 
1 1 1  -25  -27   12 o   63.228   9.7710   50.759   13.707   0.0000   0.0000   50.759   13.707  ?   ?    63.228   9.7710 0.000000 9.771027 
1 1 1  -25  -27   13 o   42.485   12.374   24.893   12.781   0.0000   0.0000   24.893   12.781  ?   ?    42.485   12.374 0.000000 12.37361 
1 1 1  -25  -27   14 o   16.686   8.1244 -15.4480   9.9770   0.0000   0.0000 -15.4480   9.9770  ?   ?    16.686   8.1244 0.000000 8.124396 
1 1 1  -25  -27   15 o   32.081   12.061   12.922   12.039   0.0000   0.0000   12.922   12.039  ?   ?    32.081   12.061 0.000000 12.06129 
1 1 1  -25  -27   16 o   23.493   10.379   0.4303   10.977   0.0000   0.0000   0.4303   10.977  ?   ?    23.493   10.379 0.000000 10.37944 
1 1 1  -25  -27   17 o   50.230   20.034   60.617   34.733   0.0000   0.0000   60.617   34.733  ?   ?    50.230   20.034 0.000000 20.03403 
1 1 1  -25  -27   18 o   41.881   18.262   40.211   32.983   0.0000   0.0000   40.211   32.983  ?   ?    41.881   18.262 0.000000 18.26166 
1 1 1  -25  -27   19 o   33.669   12.475   17.875   12.787   0.0000   0.0000   17.875   12.787  ?   ?    33.669   12.475 0.000000 12.47523 
1 1 1  -25  -27   20 o   40.631   18.090   46.832   33.987   0.0000   0.0000   46.832   33.987  ?   ?    40.631   18.090 0.000000 18.09006 
1 1 1  -25  -27   21 o   29.759   14.443   1.0962   30.848   0.0000   0.0000   1.0962   30.848  ?   ?    29.759   14.443 0.000000 14.44260 
1 1 1  -25  -26    1 o   39.439   14.674   15.301   17.727   0.0000   0.0000   15.301   17.727  ?   ?    39.439   14.674 0.000000 14.67449 
1 1 1  -25  -26    2 o  182.733   10.795  396.576   45.018   0.0000   0.0000  396.576   45.018  ?   ?   182.733   10.795 0.000000 10.79458 
1 1 1  -25  -26    3 o  140.013   8.1345  229.923   25.997   0.0000   0.0000  229.923   25.997  ?   ?   140.013   8.1345 0.000000 8.134494 
1 1 1  -25  -26    4 o   74.455   9.8921   66.550   16.467   0.0000   0.0000   66.550   16.467  ?   ?    74.455   9.8921 0.000000 9.892088 
1 1 1  -25  -26    5 o   35.436   13.004   12.796   13.836   0.0000   0.0000   12.796   13.836  ?   ?    35.436   13.004 0.000000 13.00352 
1 1 1  -25  -26    6 o   49.724   17.627   29.565   25.157   0.0000   0.0000   29.565   25.157  ?   ?    49.724   17.627 0.000000 17.62651 
1 1 1  -25  -26    7 o  126.043   7.9961  187.652   22.985   0.0000   0.0000  187.652   22.985  ?   ?   126.043   7.9961 0.000000 7.996125 
1 1 1  -25  -26    8 f   34.955   12.149   13.920   11.911   0.0000   0.0000   13.920   11.911  ?   ?    34.955   12.149 0.000000 12.14861 
1 1 1  -25  -26    9 o   72.107   9.5965   63.427   15.470   0.0000   0.0000   63.427   15.470  ?   ?    72.107   9.5965 0.000000 9.596537 
1 1 1  -25  -26   10 o  107.821   15.125  153.516   36.358   0.0000   0.0000  153.516   36.358  ?   ?   107.821   15.125 0.000000 15.12496 
1 1 1  -25  -26   11 o   60.365   11.070   46.460   14.755   0.0000   0.0000   46.460   14.755  ?   ?    60.365   11.070 0.000000 11.06996 
1 1 1  -25  -26   12 o   66.661   10.259   56.242   15.176   0.0000   0.0000   56.242   15.176  ?   ?    66.661   10.259 0.000000 10.25942 
1 1 1  -25  -26   13 o   48.662   12.406   32.078   13.880   0.0000   0.0000   32.078   13.880  ?   ?    48.662   12.406 0.000000 12.40643 
1 1 1  -25  -26   14 o  114.404   10.070  167.058   26.140   0.0000   0.0000  167.058   26.140  ?   ?   114.404   10.070 0.000000 10.06962 
1 1 1  -25  -26   15 o   33.672   12.536   14.206   12.940   0.0000   0.0000   14.206   12.940  ?   ?    33.672   12.536 0.000000 12.53559 
1 1 1  -25  -26   16 o   44.564   12.366   28.516   13.078   0.0000   0.0000   28.516   13.078  ?   ?    44.564   12.366 0.000000 12.36641 
1 1 1  -25  -26   17 o   24.908   10.684   3.2003   10.925   0.0000   0.0000   3.2003   10.925  ?   ?    24.908   10.684 0.000000 10.68379 
1 1 1  -25  -26   18 o   25.187   11.028   2.6483   12.139   0.0000   0.0000   2.6483   12.139  ?   ?    25.187   11.028 0.000000 11.02845 
1 1 1  -25  -26   19 o   38.999   13.065   24.545   13.752   0.0000   0.0000   24.545   13.752  ?   ?    38.999   13.065 0.000000 13.06503 
1 1 1  -25  -26   20 f   46.845   13.078   36.075   14.579   0.0000   0.0000   36.075   14.579  ?   ?    46.845   13.078 0.000000 13.07850 
1 1 1  -25  -26   21 o   23.585   11.766 -34.3842   25.779   0.0000   0.0000 -34.3842   25.779  ?   ?    23.585   11.766 0.000000 11.76628 
1 1 1  -25  -26   22 o   21.307   10.765 -48.7231   25.278   0.0000   0.0000 -48.7231   25.278  ?   ?    21.307   10.765 0.000000 10.76453 
1 1 1  -25  -25    1 o  163.637   12.110  319.189   45.105   0.0000   0.0000  319.189   45.105  ?   ?   163.637   12.110 0.000000 12.10974 
1 1 1  -25  -25    2 o   92.408   10.921  102.062   22.688   0.0000   0.0000  102.062   22.688  ?   ?    92.408   10.921 0.000000 10.92078 
1 1 1  -25  -25    3 o  142.164   10.226  239.248   33.105   0.0000   0.0000  239.248   33.105  ?   ?   142.164   10.226 0.000000 10.22623 
1 1 1  -25  -25    4 o  127.144   8.2655  189.667   23.961   0.0000   0.0000  189.667   23.961  ?   ?   127.144   8.2655 0.000000 8.265548 
1 1 1  -25  -25    5 o   57.752   12.525   41.443   16.104   0.0000   0.0000   41.443   16.104  ?   ?    57.752   12.525 0.000000 12.52500 
1 1 1  -25  -25    6 o   84.279   16.453   90.900   30.648   0.0000   0.0000   90.900   30.648  ?   ?    84.279   16.453 0.000000 16.45340 
1 1 1  -25  -25    7 o   99.122   8.7650  116.563   19.712   0.0000   0.0000  116.563   19.712  ?   ?    99.122   8.7650 0.000000 8.764970 
1 1 1  -25  -25    8 o   67.217   10.601   55.251   15.794   0.0000   0.0000   55.251   15.794  ?   ?    67.217   10.601 0.000000 10.60081 
1 1 1  -25  -25    9 o   37.805   12.641   17.002   12.874   0.0000   0.0000   17.002   12.874  ?   ?    37.805   12.641 0.000000 12.64080 
1 1 1  -25  -25   10 o   80.375   17.291   87.776   30.914   0.0000   0.0000   87.776   30.914  ?   ?    80.375   17.291 0.000000 17.29107 
1 1 1  -25  -25   11 o   57.746   17.993   47.027   26.375   0.0000   0.0000   47.027   26.375  ?   ?    57.746   17.993 0.000000 17.99254 
1 1 1  -25  -25   12 o   24.764   10.418   2.2451   10.048   0.0000   0.0000   2.2451   10.048  ?   ?    24.764   10.418 0.000000 10.41767 
1 1 1  -25  -25   13 o   45.351   12.207   27.350   12.970   0.0000   0.0000   27.350   12.970  ?   ?    45.351   12.207 0.000000 12.20743 
1 1 1  -25  -25   14 o   44.550   12.501   26.933   13.284   0.0000   0.0000   26.933   13.284  ?   ?    44.550   12.501 0.000000 12.50063 
1 1 1  -25  -25   15 o   83.114   10.786   89.876   20.067   0.0000   0.0000   89.876   20.067  ?   ?    83.114   10.786 0.000000 10.78605 
1 1 1  -25  -25   16 o   36.925   12.880   18.579   13.394   0.0000   0.0000   18.579   13.394  ?   ?    36.925   12.880 0.000000 12.87994 
1 1 1  -25  -25   18 o   43.699   12.332   28.143   12.889   0.0000   0.0000   28.143   12.889  ?   ?    43.699   12.332 0.000000 12.33155 
1 1 1  -25  -25   19 o   27.873   11.346   8.2872   11.389   0.0000   0.0000   8.2872   11.389  ?   ?    27.873   11.346 0.000000 11.34580 
1 1 1  -25  -25   20 o   21.079   9.7680  -4.3284   11.222   0.0000   0.0000  -4.3284   11.222  ?   ?    21.079   9.7680 0.000000 9.768025 
1 1 1  -25  -25   21 o   31.610   12.394   14.670   13.085   0.0000   0.0000   14.670   13.085  ?   ?    31.610   12.394 0.000000 12.39379 
1 1 1  -25  -25   22 o   27.894   13.624 -11.9537   28.680   0.0000   0.0000 -11.9537   28.680  ?   ?    27.894   13.624 0.000000 13.62404 
1 1 1  -25  -25   23 o   28.706   13.509   5.6040   22.859   0.0000   0.0000   5.6040   22.859  ?   ?    28.706   13.509 0.000000 13.50927 
1 1 1  -25  -24    1 o  104.203   8.9983  127.500   21.285  135.364   31.873  121.171   28.595  105.907   13.430  100.386   12.710 5.520378 18.49054 
1 1 1  -25  -24    2 o  137.913   8.7443  222.612   27.503  264.034   38.913  181.264   38.878  149.176   11.467  122.334   14.122 26.84205 18.19122 
1 1 1  -25  -24    4 o   48.721   15.272   28.869   18.973   0.0000   0.0000   28.869   18.973  ?   ?    48.721   15.272 0.000000 15.27234 
1 1 1  -25  -24    5 o  170.138   8.0231  338.359   31.205   0.0000   0.0000  338.359   31.205  ?   ?   170.138   8.0231 0.000000 8.023099 
1 1 1  -25  -24    6 o   77.951   10.409   72.989   18.136   0.0000   0.0000   72.989   18.136  ?   ?    77.951   10.409 0.000000 10.40886 
1 1 1  -25  -24    7 o  172.528   8.1266  348.973   32.051   0.0000   0.0000  348.973   32.051  ?   ?   172.528   8.1266 0.000000 8.126569 
1 1 1  -25  -24    8 o  163.097   8.2132  312.869   30.609   0.0000   0.0000  312.869   30.609  ?   ?   163.097   8.2132 0.000000 8.213175 
1 1 1  -25  -24    9 o   49.155   12.467   30.468   14.068   0.0000   0.0000   30.468   14.068  ?   ?    49.155   12.467 0.000000 12.46747 
1 1 1  -25  -24   10 o   56.815   10.295   39.778   12.915   0.0000   0.0000   39.778   12.915  ?   ?    56.815   10.295 0.000000 10.29475 
1 1 1  -25  -24   11 o   92.384   16.142  112.959   32.942   0.0000   0.0000  112.959   32.942  ?   ?    92.384   16.142 0.000000 16.14156 
1 1 1  -25  -24   12 o   59.597   18.131   50.404   26.978   0.0000   0.0000   50.404   26.978  ?   ?    59.597   18.131 0.000000 18.13110 
1 1 1  -25  -24   13 o   50.147   10.551   32.053   11.744   0.0000   0.0000   32.053   11.744  ?   ?    50.147   10.551 0.000000 10.55071 
1 1 1  -25  -24   14 o   39.423   11.445   20.279   10.950   0.0000   0.0000   20.279   10.950  ?   ?    39.423   11.445 0.000000 11.44477 
1 1 1  -25  -24   15 o   19.019   8.8851  -7.6196   9.5849   0.0000   0.0000  -7.6196   9.5849  ?   ?    19.019   8.8851 0.000000 8.885133 
1 1 1  -25  -24   17 o   24.305   10.661   0.4338   11.387   0.0000   0.0000   0.4338   11.387  ?   ?    24.305   10.661 0.000000 10.66056 
1 1 1  -25  -24   18 o   48.231   10.583   31.633   11.379   0.0000   0.0000   31.633   11.379  ?   ?    48.231   10.583 0.000000 10.58299 
1 1 1  -25  -24   19 o   52.398   10.569   37.816   12.257   0.0000   0.0000   37.816   12.257  ?   ?    52.398   10.569 0.000000 10.56928 
1 1 1  -25  -24   20 f   19.217   9.1142  -8.7901   10.788   0.0000   0.0000  -8.7901   10.788  ?   ?    19.217   9.1142 0.000000 9.114222 
1 1 1  -25  -24   21 o   30.380   12.161   12.152   12.846   0.0000   0.0000   12.152   12.846  ?   ?    30.380   12.161 0.000000 12.16130 
1 1 1  -25  -24   22 o   33.310   11.863   16.922   11.407   0.0000   0.0000   16.922   11.407  ?   ?    33.310   11.863 0.000000 11.86285 
1 1 1  -25  -24   23 o   25.902   12.397  -6.6056   20.910   0.0000   0.0000  -6.6056   20.910  ?   ?    25.902   12.397 0.000000 12.39684 
1 1 1  -25  -24   24 o   35.777   15.811   30.685   25.491   0.0000   0.0000   30.685   25.491  ?   ?    35.777   15.811 0.000000 15.81129 
1 1 1  -25  -23    1 o  112.372   8.2636  147.431   21.139  145.662   28.418  149.623   31.629  110.807   11.347  111.908   12.544 -1.100876 16.91529 
1 1 1  -25  -23    2 o   35.545   13.150   12.056   14.198   7.8069   21.988   15.095   18.594   38.435   15.719   40.056   15.004 -1.621006 21.73035 
1 1 1  -25  -23    3 o  134.841   8.6737  212.607   26.670  192.624   37.630  232.775   37.804  126.699   13.147  139.934   11.897 -13.23479 17.73067 
1 1 1  -25  -23    4 o   96.658   10.791  111.173   23.503   0.0000   0.0000  111.173   23.503  ?   ?    96.658   10.791 0.000000 10.79085 
1 1 1  -25  -23    5 o   60.753   14.708   46.204   20.262   0.0000   0.0000   46.204   20.262  ?   ?    60.753   14.708 0.000000 14.70751 
1 1 1  -25  -23    6 o   66.912   10.475   53.953   15.541   0.0000   0.0000   53.953   15.541  ?   ?    66.912   10.475 0.000000 10.47521 
1 1 1  -25  -23    7 o  167.327   8.2266  327.820   31.460   0.0000   0.0000  327.820   31.460  ?   ?   167.327   8.2266 0.000000 8.226644 
1 1 1  -25  -23    8 o  149.183   8.1576  261.018   27.792   0.0000   0.0000  261.018   27.792  ?   ?   149.183   8.1576 0.000000 8.157622 
1 1 1  -25  -23    9 o  125.075   8.4629  184.537   24.123   0.0000   0.0000  184.537   24.123  ?   ?   125.075   8.4629 0.000000 8.462886 
1 1 1  -25  -23   10 o   97.055   8.8004  112.045   19.368   0.0000   0.0000  112.045   19.368  ?   ?    97.055   8.8004 0.000000 8.800369 
1 1 1  -25  -23   11 o   84.938   9.1580   86.669   17.551   0.0000   0.0000   86.669   17.551  ?   ?    84.938   9.1580 0.000000 9.158005 
1 1 1  -25  -23   12 o   71.273   16.097   68.082   25.677   0.0000   0.0000   68.082   25.677  ?   ?    71.273   16.097 0.000000 16.09672 
1 1 1  -25  -23   13 o   51.132   17.824   35.393   25.650   0.0000   0.0000   35.393   25.650  ?   ?    51.132   17.824 0.000000 17.82435 
1 1 1  -25  -23   14 o  110.621   8.2930  147.887   20.877   0.0000   0.0000  147.887   20.877  ?   ?   110.621   8.2930 0.000000 8.292974 
1 1 1  -25  -23   15 o   37.364   15.541   11.911   21.982   0.0000   0.0000   11.911   21.982  ?   ?    37.364   15.541 0.000000 15.54096 
1 1 1  -25  -23   16 o   22.982   10.399  -3.8932   11.743   0.0000   0.0000  -3.8932   11.743  ?   ?    22.982   10.399 0.000000 10.39870 
1 1 1  -25  -23   17 o   15.063   7.4422 -19.1663   9.3834   0.0000   0.0000 -19.1663   9.3834  ?   ?    15.063   7.4422 0.000000 7.442167 
1 1 1  -25  -23   18 o   26.573   11.274   3.9215   11.931   0.0000   0.0000   3.9215   11.931  ?   ?    26.573   11.274 0.000000 11.27382 
1 1 1  -25  -23   19 o   32.735   11.347   14.346   10.387   0.0000   0.0000   14.346   10.387  ?   ?    32.735   11.347 0.000000 11.34690 
1 1 1  -25  -23   20 f   21.897   9.7731  -0.7769   9.9838   0.0000   0.0000  -0.7769   9.9838  ?   ?    21.897   9.7731 0.000000 9.773139 
1 1 1  -25  -23   21 o   51.409   10.926   37.636   12.479   0.0000   0.0000   37.636   12.479  ?   ?    51.409   10.926 0.000000 10.92563 
1 1 1  -25  -23   22 f   29.673   11.421   11.720   10.954   0.0000   0.0000   11.720   10.954  ?   ?    29.673   11.421 0.000000 11.42089 
1 1 1  -25  -23   23 o   30.525   11.480   13.406   10.910   0.0000   0.0000   13.406   10.910  ?   ?    30.525   11.480 0.000000 11.48031 
1 1 1  -25  -23   24 o   32.534   14.715   16.759   23.491   0.0000   0.0000   16.759   23.491  ?   ?    32.534   14.715 0.000000 14.71545 
1 1 1  -25  -23   25 o   25.591   12.302  -4.6171   21.102   0.0000   0.0000  -4.6171   21.102  ?   ?    25.591   12.302 0.000000 12.30173 
1 1 1  -25  -22    1 o   55.796   11.015   37.663   13.589   37.011   17.723   38.593   21.168   54.832   14.040   55.972   15.806 -1.139637 21.14168 
1 1 1  -25  -22    2 o   24.326   10.461  -0.5641   10.523   0.5137   13.326  -2.3494   17.151   27.923   11.883   30.238   13.177 -2.314720 17.74386 
1 1 1  -25  -22    3 o  144.645   8.4388  243.944   27.861  266.431   40.121  223.001   38.719  150.021   11.760  136.899   12.474 13.12236 17.14350 
1 1 1  -25  -22    4 o  174.632   8.5445  355.642   34.103  404.711   48.417  307.330   48.042  185.077   11.468  160.404   13.181 24.67224 17.47162 
1 1 1  -25  -22    6 o  203.191   11.109  488.429   51.550   0.0000   0.0000  488.429   51.550  ?   ?   203.191   11.109 0.000000 11.10907 
1 1 1  -25  -22    7 o  199.567   8.4639  465.749   38.634   0.0000   0.0000  465.749   38.634  ?   ?   199.567   8.4639 0.000000 8.463945 
1 1 1  -25  -22    8 o  109.345   8.4064  140.491   20.911   0.0000   0.0000  140.491   20.911  ?   ?   109.345   8.4064 0.000000 8.406443 
1 1 1  -25  -22    9 o  103.616   8.9416  126.897   21.032   0.0000   0.0000  126.897   21.032  ?   ?   103.616   8.9416 0.000000 8.941568 
1 1 1  -25  -22   10 o   75.316   10.156   68.401   17.089   0.0000   0.0000   68.401   17.089  ?   ?    75.316   10.156 0.000000 10.15644 
1 1 1  -25  -22   11 o  115.752   8.0279  158.142   21.171   0.0000   0.0000  158.142   21.171  ?   ?   115.752   8.0279 0.000000 8.027948 
1 1 1  -25  -22   12 o   33.964   12.418   12.140   12.601   0.0000   0.0000   12.140   12.601  ?   ?    33.964   12.418 0.000000 12.41814 
1 1 1  -25  -22   13 o   38.206   15.779   10.236   22.436   0.0000   0.0000   10.236   22.436  ?   ?    38.206   15.779 0.000000 15.77863 
1 1 1  -25  -22   14 o  120.802   14.524  191.165   39.415   0.0000   0.0000  191.165   39.415  ?   ?   120.802   14.524 0.000000 14.52381 
1 1 1  -25  -22   15 o   43.159   12.420   24.486   12.948   0.0000   0.0000   24.486   12.948  ?   ?    43.159   12.420 0.000000 12.41970 
1 1 1  -25  -22   16 o   53.751   11.192   37.649   13.342   0.0000   0.0000   37.649   13.342  ?   ?    53.751   11.192 0.000000 11.19203 
1 1 1  -25  -22   17 o   83.599   8.4260   86.296   15.928   0.0000   0.0000   86.296   15.928  ?   ?    83.599   8.4260 0.000000 8.426037 
1 1 1  -25  -22   18 o   35.434   12.795   16.189   13.321   0.0000   0.0000   16.189   13.321  ?   ?    35.434   12.795 0.000000 12.79524 
1 1 1  -25  -22   19 o   36.245   12.737   17.950   13.114   0.0000   0.0000   17.950   13.114  ?   ?    36.245   12.737 0.000000 12.73702 
1 1 1  -25  -22   20 o   35.833   11.670   18.005   10.997   0.0000   0.0000   18.005   10.997  ?   ?    35.833   11.670 0.000000 11.66985 
1 1 1  -25  -22   21 o   27.812   10.964   8.6948   10.287   0.0000   0.0000   8.6948   10.287  ?   ?    27.812   10.964 0.000000 10.96350 
1 1 1  -25  -22   22 o   36.687   12.161   20.277   11.921   0.0000   0.0000   20.277   11.921  ?   ?    36.687   12.161 0.000000 12.16082 
1 1 1  -25  -22   23 o   47.606   11.988   34.379   13.074   0.0000   0.0000   34.379   13.074  ?   ?    47.606   11.988 0.000000 11.98836 
1 1 1  -25  -22   24 o   33.708   11.785   17.679   11.219   0.0000   0.0000   17.679   11.219  ?   ?    33.708   11.785 0.000000 11.78548 
1 1 1  -25  -22   25 o   23.465   11.517 -18.1709   21.269   0.0000   0.0000 -18.1709   21.269  ?   ?    23.465   11.517 0.000000 11.51712 
1 1 1  -25  -22   26 o   30.383   14.243   11.742   24.991   0.0000   0.0000   11.742   24.991  ?   ?    30.383   14.243 0.000000 14.24346 
1 1 1  -25  -21    1 o  145.417   11.957  249.597   39.508   0.0000   0.0000  249.597   39.508  ?   ?   145.417   11.957 0.000000 11.95704 
1 1 1  -25  -21    2 o  151.502   8.0619  266.763   27.899  272.054   38.101  260.647   40.965  152.110   11.001  148.464   12.142 3.645920 16.38439 
1 1 1  -25  -21    3 o  147.057   8.1320  251.574   27.308  278.815   37.081  219.292   40.367  154.081   10.562  135.643   13.146 18.43715 16.86335 
1 1 1  -25  -21    4 o  110.960   9.0400  144.203   22.796  138.706   32.665  149.422   31.828  107.395   13.570  111.858   12.633 -4.463341 18.54015 
1 1 1  -25  -21    5 o   94.714   9.7452  105.822   20.858  114.021   30.223   98.365   28.822   96.972   14.000   89.767   14.500 7.204697 20.15572 
1 1 1  -25  -21    6 o  135.286   12.540  218.513   38.449  218.513   38.449   0.0000   0.0000  135.286   12.540  ?   ?  0.000000 12.54028 
1 1 1  -25  -21    7 o   57.557   13.618   41.095   17.687   0.0000   0.0000   41.095   17.687  ?   ?    57.557   13.618 0.000000 13.61832 
1 1 1  -25  -21    8 o   38.802   12.574   17.562   12.776   0.0000   0.0000   17.562   12.776  ?   ?    38.802   12.574 0.000000 12.57427 
1 1 1  -25  -21    9 o   46.942   17.485   22.761   25.182   0.0000   0.0000   22.761   25.182  ?   ?    46.942   17.485 0.000000 17.48537 
1 1 1  -25  -21   10 o   39.216   13.211   17.709   14.060   0.0000   0.0000   17.709   14.060  ?   ?    39.216   13.211 0.000000 13.21086 
1 1 1  -25  -21   11 o   96.342   8.9431  110.187   19.526   0.0000   0.0000  110.187   19.526  ?   ?    96.342   8.9431 0.000000 8.943074 
1 1 1  -25  -21   12 o   86.048   8.5600   88.131   16.662   0.0000   0.0000   88.131   16.662  ?   ?    86.048   8.5600 0.000000 8.559995 
1 1 1  -25  -21   13 o   27.308   12.322  -6.1827   16.356   0.0000   0.0000  -6.1827   16.356  ?   ?    27.308   12.322 0.000000 12.32215 
1 1 1  -25  -21   15 o   67.097   17.840   64.543   27.911   0.0000   0.0000   64.543   27.911  ?   ?    67.097   17.840 0.000000 17.83970 
1 1 1  -25  -21   16 o   42.520   11.769   23.651   11.862   0.0000   0.0000   23.651   11.862  ?   ?    42.520   11.769 0.000000 11.76903 
1 1 1  -25  -21   17 o   72.458   8.7683   64.961   14.269   0.0000   0.0000   64.961   14.269  ?   ?    72.458   8.7683 0.000000 8.768312 
1 1 1  -25  -21   18 o   62.191   10.127   49.749   13.942   0.0000   0.0000   49.749   13.942  ?   ?    62.191   10.127 0.000000 10.12730 
1 1 1  -25  -21   19 o   83.735   9.8776   90.124   18.596   0.0000   0.0000   90.124   18.596  ?   ?    83.735   9.8776 0.000000 9.877620 
1 1 1  -25  -21   20 o   52.383   10.911   37.280   12.676   0.0000   0.0000   37.280   12.676  ?   ?    52.383   10.911 0.000000 10.91092 
1 1 1  -25  -21   21 f   27.716   10.382   9.1050   8.9032   0.0000   0.0000   9.1050   8.9032  ?   ?    27.716   10.382 0.000000 10.38213 
1 1 1  -25  -21   22 o   59.908   10.170   48.976   13.469   0.0000   0.0000   48.976   13.469  ?   ?    59.908   10.170 0.000000 10.17047 
1 1 1  -25  -21   23 o   16.439   7.6968  -5.3430   7.2592   0.0000   0.0000  -5.3430   7.2592  ?   ?    16.439   7.6968 0.000000 7.696849 
1 1 1  -25  -21   24 o   19.735   9.1327  -4.0951   9.7588   0.0000   0.0000  -4.0951   9.7588  ?   ?    19.735   9.1327 0.000000 9.132659 
1 1 1  -25  -21   25 o   38.097   16.597   32.416   27.196   0.0000   0.0000   32.416   27.196  ?   ?    38.097   16.597 0.000000 16.59738 
1 1 1  -25  -21   26 o   37.180   16.378   33.527   27.141   0.0000   0.0000   33.527   27.141  ?   ?    37.180   16.378 0.000000 16.37790 
1 1 1  -25  -20    2 o   80.905   13.873   79.273   24.805   0.0000   0.0000   79.273   24.805  ?   ?    80.905   13.873 0.000000 13.87296 
1 1 1  -25  -20    3 o   59.461   13.936   43.432   18.663   43.432   18.663   0.0000   0.0000   59.461   13.936  ?   ?  0.000000 13.93569 
1 1 1  -25  -20    4 o  214.053   8.4623  532.550   41.443  530.573   57.450  534.696   59.841  212.252   11.854  212.852   12.316 -0.6004028 17.09421 
1 1 1  -25  -20    5 o  190.108   8.5859  420.676   37.322  440.181   52.387  400.573   53.184  193.141   11.889  183.844   12.697 9.296600 17.39473 
1 1 1  -25  -20    6 o  167.548   8.4878  327.128   32.495  356.659   46.428  298.771   45.496  173.701   11.728  158.530   12.623 15.17038 17.23043 
1 1 1  -25  -20    7 o  109.848   13.644  145.649   33.619  145.649   33.619   0.0000   0.0000  109.848   13.644  ?   ?  0.000000 13.64356 
1 1 1  -25  -20    8 o  154.401   10.764  281.781   37.861   0.0000   0.0000  281.781   37.861  ?   ?   154.401   10.764 0.000000 10.76392 
1 1 1  -25  -20    9 o   88.078   9.3464   91.797   18.584   0.0000   0.0000   91.797   18.584  ?   ?    88.078   9.3464 0.000000 9.346377 
1 1 1  -25  -20   10 o   61.081   12.058   45.836   16.285   0.0000   0.0000   45.836   16.285  ?   ?    61.081   12.058 0.000000 12.05844 
1 1 1  -25  -20   11 o  185.431   8.3261  403.384   35.303   0.0000   0.0000  403.384   35.303  ?   ?   185.431   8.3261 0.000000 8.326076 
1 1 1  -25  -20   12 o  137.371   8.1984  222.179   25.701   0.0000   0.0000  222.179   25.701  ?   ?   137.371   8.1984 0.000000 8.198362 
1 1 1  -25  -20   13 o   97.962   10.082  115.668   22.319   0.0000   0.0000  115.668   22.319  ?   ?    97.962   10.082 0.000000 10.08212 
1 1 1  -25  -20   14 o   55.215   11.519   38.384   14.108   0.0000   0.0000   38.384   14.108  ?   ?    55.215   11.519 0.000000 11.51885 
1 1 1  -25  -20   15 o   60.423   17.887   51.371   26.525   0.0000   0.0000   51.371   26.525  ?   ?    60.423   17.887 0.000000 17.88738 
1 1 1  -25  -20   16 f   28.267   13.062 -10.7570   19.860   0.0000   0.0000 -10.7570   19.860  ?   ?    28.267   13.062 0.000000 13.06218 
1 1 1  -25  -20   17 o   30.916   10.953   11.058   9.7127   0.0000   0.0000   11.058   9.7127  ?   ?    30.916   10.953 0.000000 10.95295 
1 1 1  -25  -20   18 o   58.173   10.550   43.636   13.552   0.0000   0.0000   43.636   13.552  ?   ?    58.173   10.550 0.000000 10.55038 
1 1 1  -25  -20   19 o   32.352   11.693   12.691   11.128   0.0000   0.0000   12.691   11.128  ?   ?    32.352   11.693 0.000000 11.69321 
1 1 1  -25  -20   20 o   75.073   10.132   73.347   16.992   0.0000   0.0000   73.347   16.992  ?   ?    75.073   10.132 0.000000 10.13151 
1 1 1  -25  -20   21 o   59.007   11.944   48.658   15.601   0.0000   0.0000   48.658   15.601  ?   ?    59.007   11.944 0.000000 11.94376 
1 1 1  -25  -20   22 o   22.299   9.7911   0.5065   9.6279   0.0000   0.0000   0.5065   9.6279  ?   ?    22.299   9.7911 0.000000 9.791088 
1 1 1  -25  -20   23 o   28.882   11.093   10.213   10.318   0.0000   0.0000   10.213   10.318  ?   ?    28.882   11.093 0.000000 11.09272 
1 1 1  -25  -20   24 o   24.489   10.524   3.6450   10.639   0.0000   0.0000   3.6450   10.639  ?   ?    24.489   10.524 0.000000 10.52419 
1 1 1  -25  -20   25 o   48.716   11.748   36.227   12.966   0.0000   0.0000   36.227   12.966  ?   ?    48.716   11.748 0.000000 11.74785 
1 1 1  -25  -20   26 o   29.778   13.918   5.6927   23.567   0.0000   0.0000   5.6927   23.567  ?   ?    29.778   13.918 0.000000 13.91825 
1 1 1  -25  -20   27 o   32.866   15.075   17.678   25.770   0.0000   0.0000   17.678   25.770  ?   ?    32.866   15.075 0.000000 15.07504 
1 1 1  -25  -19    1 o   75.309   11.987   67.822   20.001   0.0000   0.0000   67.822   20.001  ?   ?    75.309   11.987 0.000000 11.98652 
1 1 1  -25  -19    2 f   54.481   14.104   36.296   17.752   0.0000   0.0000   36.296   17.752  ?   ?    54.481   14.104 0.000000 14.10417 
1 1 1  -25  -19    3 o  189.368   8.0710  415.864   34.957  401.264   48.198  432.068   50.777  184.934   11.425  191.859   11.599 -6.924377 16.28054 
1 1 1  -25  -19    4 o  111.680   8.2839  145.315   21.057  147.624   28.512  142.545   31.233  111.809   11.278  109.427   12.685 2.381577 16.97362 
1 1 1  -25  -19    5 o  105.167   8.4212  129.091   20.133  115.339   27.040  146.197   30.159   98.365   12.257  110.973   12.048 -12.60808 17.18669 
1 1 1  -25  -19    6 o  296.691   9.7221  1027.12   66.035  1033.81   92.349  1020.12   94.462  295.116   13.688  292.835   14.113 2.280548 19.66019 
1 1 1  -25  -19    7 o  254.617   13.026  769.245   75.782  769.245   75.782   0.0000   0.0000  254.617   13.026  ?   ?  0.000000 13.02639 
1 1 1  -25  -19    8 o   70.681   17.112   63.010   27.427   63.010   27.427   0.0000   0.0000   70.681   17.112  ?   ?  0.000000 17.11205 
1 1 1  -25  -19    9 o  155.038   10.723  284.034   37.878   0.0000   0.0000  284.034   37.878  ?   ?   155.038   10.723 0.000000 10.72346 
1 1 1  -25  -19   10 o  160.749   8.1555  301.777   29.956   0.0000   0.0000  301.777   29.956  ?   ?   160.749   8.1555 0.000000 8.155508 
1 1 1  -25  -19   11 o  226.973   8.6524  603.629   44.938   0.0000   0.0000  603.629   44.938  ?   ?   226.973   8.6524 0.000000 8.652360 
1 1 1  -25  -19   13 o  126.166   8.4024  187.974   24.164   0.0000   0.0000  187.974   24.164  ?   ?   126.166   8.4024 0.000000 8.402396 
1 1 1  -25  -19   14 o  104.246   8.4252  129.179   19.963   0.0000   0.0000  129.179   19.963  ?   ?   104.246   8.4252 0.000000 8.425225 
1 1 1  -25  -19   15 o   64.217   10.504   51.037   14.929   0.0000   0.0000   51.037   14.929  ?   ?    64.217   10.504 0.000000 10.50405 
1 1 1  -25  -19   16 o   32.485   14.262  -0.0000   20.426   0.0000   0.0000  -0.0000   20.426  ?   ?    32.485   14.262 0.000000 14.26233 
1 1 1  -25  -19   17 o  149.459   14.079  293.630   47.669   0.0000   0.0000  293.630   47.669  ?   ?   149.459   14.079 0.000000 14.07866 
1 1 1  -25  -19   18 o   55.104   9.9299   38.505   12.082   0.0000   0.0000   38.505   12.082  ?   ?    55.104   9.9299 0.000000 9.929865 
1 1 1  -25  -19   19 o  123.915   8.0608  187.501   22.774   0.0000   0.0000  187.501   22.774  ?   ?   123.915   8.0608 0.000000 8.060813 
1 1 1  -25  -19   20 o   23.050   10.041   0.3301   9.9508   0.0000   0.0000   0.3301   9.9508  ?   ?    23.050   10.041 0.000000 10.04099 
1 1 1  -25  -19   21 o   96.913   10.071  122.156   22.049   0.0000   0.0000  122.156   22.049  ?   ?    96.913   10.071 0.000000 10.07113 
1 1 1  -25  -19   22 o   31.432   10.720   13.053   9.2592   0.0000   0.0000   13.053   9.2592  ?   ?    31.432   10.720 0.000000 10.71973 
1 1 1  -25  -19   23 o   66.778   9.6017   59.198   14.277   0.0000   0.0000   59.198   14.277  ?   ?    66.778   9.6017 0.000000 9.601722 
1 1 1  -25  -19   24 o   23.231   10.179   1.3805   10.359   0.0000   0.0000   1.3805   10.359  ?   ?    23.231   10.179 0.000000 10.17927 
1 1 1  -25  -19   25 o   19.133   8.9425  -5.6226   9.7276   0.0000   0.0000  -5.6226   9.7276  ?   ?    19.133   8.9425 0.000000 8.942477 
1 1 1  -25  -19   26 o   46.305   11.818   33.214   12.586   0.0000   0.0000   33.214   12.586  ?   ?    46.305   11.818 0.000000 11.81824 
1 1 1  -25  -19   27 o   28.827   13.637   1.1608   23.856   0.0000   0.0000   1.1608   23.856  ?   ?    28.827   13.637 0.000000 13.63692 
1 1 1  -25  -18    1 o  100.731   7.7752  117.869   17.816   93.020   24.253  146.995   26.257   88.454   12.292  112.037   10.340 -23.58315 16.06249 
1 1 1  -25  -18    2 o  184.915   11.677  400.550   49.246   0.0000   0.0000  400.550   49.246  ?   ?   184.915   11.677 0.000000 11.67672 
1 1 1  -25  -18    3 o   94.880   11.411  106.503   24.322   0.0000   0.0000  106.503   24.322  ?   ?    94.880   11.411 0.000000 11.41113 
1 1 1  -25  -18    4 o  230.764   8.5630  617.906   45.221  546.149   62.400  697.274   65.626  215.354   12.696  243.859   11.774 -28.50443 17.31508 
1 1 1  -25  -18    5 o  141.904   8.0654  233.916   26.129  212.152   35.683  259.076   38.367  134.117   11.724  148.424   11.362 -14.30682 16.32630 
1 1 1  -25  -18    6 o  163.391   8.4796  310.469   31.653  312.306   44.819  308.640   44.710  162.675   12.105  161.695   12.151 0.9797821 17.15125 
1 1 1  -25  -18    7 o  193.650   8.6667  436.427   38.377  473.761   53.959  398.209   54.593  200.512   11.791  183.189   13.086 17.32350 17.61439 
1 1 1  -25  -18    8 o  154.351   12.315  282.648   43.216  282.648   43.216   0.0000   0.0000  154.351   12.315  ?   ?  0.000000 12.31535 
1 1 1  -25  -18    9 o   88.364   15.292   96.164   29.856   96.164   29.856   0.0000   0.0000   88.364   15.292  ?   ?  0.000000 15.29213 
1 1 1  -25  -18   10 o  303.949   9.8195  1083.31   68.331   0.0000   0.0000  1083.31   68.331  ?   ?   303.949   9.8195 0.000000 9.819494 
1 1 1  -25  -18   12 o   82.239   9.0030   80.209   16.696   0.0000   0.0000   80.209   16.696  ?   ?    82.239   9.0030 0.000000 9.003006 
1 1 1  -25  -18   13 o   68.357   10.932   56.884   16.554   0.0000   0.0000   56.884   16.554  ?   ?    68.357   10.932 0.000000 10.93186 
1 1 1  -25  -18   14 o   90.946   9.7178   99.289   19.947   0.0000   0.0000   99.289   19.947  ?   ?    90.946   9.7178 0.000000 9.717788 
1 1 1  -25  -18   15 o  104.405   8.7599  130.220   20.773   0.0000   0.0000  130.220   20.773  ?   ?   104.405   8.7599 0.000000 8.759885 
1 1 1  -25  -18   16 o  106.848   8.2229  136.489   19.987   0.0000   0.0000  136.489   19.987  ?   ?   106.848   8.2229 0.000000 8.222881 
1 1 1  -25  -18   17 o   56.433   16.424   44.307   22.525   0.0000   0.0000   44.307   22.525  ?   ?    56.433   16.424 0.000000 16.42367 
1 1 1  -25  -18   18 o   38.357   15.869   12.707   22.749   0.0000   0.0000   12.707   22.749  ?   ?    38.357   15.869 0.000000 15.86905 
1 1 1  -25  -18   19 o   14.429   6.9840 -10.8346   7.0906   0.0000   0.0000 -10.8346   7.0906  ?   ?    14.429   6.9840 0.000000 6.984050 
1 1 1  -25  -18   20 o   65.026   8.8522   52.951   12.853   0.0000   0.0000   52.951   12.853  ?   ?    65.026   8.8522 0.000000 8.852169 
1 1 1  -25  -18   21 o   21.009   9.5667  -3.9877   10.135   0.0000   0.0000  -3.9877   10.135  ?   ?    21.009   9.5667 0.000000 9.566707 
1 1 1  -25  -18   22 o   70.329   10.964   66.502   17.101   0.0000   0.0000   66.502   17.101  ?   ?    70.329   10.964 0.000000 10.96432 
1 1 1  -25  -18   23 o   73.690   9.0992   70.484   15.045   0.0000   0.0000   70.484   15.045  ?   ?    73.690   9.0992 0.000000 9.099234 
1 1 1  -25  -18   24 o   96.532   8.3947  119.364   18.392   0.0000   0.0000  119.364   18.392  ?   ?    96.532   8.3947 0.000000 8.394658 
1 1 1  -25  -18   25 o   42.168   12.132   26.830   12.356   0.0000   0.0000   26.830   12.356  ?   ?    42.168   12.132 0.000000 12.13183 
1 1 1  -25  -18   26 o   40.458   12.061   25.503   12.027   0.0000   0.0000   25.503   12.027  ?   ?    40.458   12.061 0.000000 12.06144 
1 1 1  -25  -18   27 o   27.705   11.122   9.6849   10.777   0.0000   0.0000   9.6849   10.777  ?   ?    27.705   11.122 0.000000 11.12244 
1 1 1  -25  -17    1 o  165.399   7.8171  316.458   29.556  277.267   40.979  358.948   42.669  153.903   11.703  175.513   10.655 -21.60992 15.82665 
1 1 1  -25  -17    2 o  211.914   8.2503  519.826   40.004  539.684   56.000  499.134   57.165  214.982   11.404  206.475   12.131 8.507950 16.64921 
1 1 1  -25  -17    3 o  127.873   11.396  192.029   33.056   0.0000   0.0000  192.029   33.056  ?   ?   127.873   11.396 0.000000 11.39588 
1 1 1  -25  -17    4 o   70.614   12.268   59.921   19.138   0.0000   0.0000   59.921   19.138  ?   ?    70.614   12.268 0.000000 12.26752 
1 1 1  -25  -17    5 o  166.806   7.9207  322.583   30.202  325.505   41.532  319.303   43.997  166.716   10.927  164.851   11.719 1.864655 16.02274 
1 1 1  -25  -17    6 o   56.306   11.148   38.276   13.880   48.206   18.375   25.079   21.183   62.901   13.166   47.440   16.213 15.46119 20.88564 
1 1 1  -25  -17    7 f   49.282   13.453   29.598   15.621   10.116   24.106   43.702   20.511   41.047   16.580   59.524   15.031 -18.47721 22.37862 
1 1 1  -25  -17    8 o   79.347   10.726   74.879   19.011   73.200   28.236   76.271   25.711   76.738   16.539   78.917   14.754 -2.179092 22.16347 
1 1 1  -25  -17    9 o  213.351   12.513  539.206   60.933  539.206   60.933   0.0000   0.0000  213.351   12.513  ?   ?  0.000000 12.51326 
1 1 1  -25  -17   10 o  222.935   12.749  591.049   64.882  591.049   64.882   0.0000   0.0000  222.935   12.749  ?   ?  0.000000 12.74857 
1 1 1  -25  -17   11 o  110.711   8.1397  143.357   20.514   0.0000   0.0000  143.357   20.514  ?   ?   110.711   8.1397 0.000000 8.139720 
1 1 1  -25  -17   12 o   52.165   12.690   33.740   15.028   0.0000   0.0000   33.740   15.028  ?   ?    52.165   12.690 0.000000 12.69021 
1 1 1  -25  -17   13 o  185.064   8.7315  402.394   36.939   0.0000   0.0000  402.394   36.939  ?   ?   185.064   8.7315 0.000000 8.731458 
1 1 1  -25  -17   14 o  157.213   8.7362  291.771   31.362   0.0000   0.0000  291.771   31.362  ?   ?   157.213   8.7362 0.000000 8.736168 
1 1 1  -25  -17   15 o   16.049   7.8307 -16.7807   9.4070   0.0000   0.0000 -16.7807   9.4070  ?   ?    16.049   7.8307 0.000000 7.830657 
1 1 1  -25  -17   16 o  148.543   8.4880  262.894   28.784   0.0000   0.0000  262.894   28.784  ?   ?   148.543   8.4880 0.000000 8.487989 
1 1 1  -25  -17   17 o  145.728   8.0298  253.348   26.722   0.0000   0.0000  253.348   26.722  ?   ?   145.728   8.0298 0.000000 8.029812 
1 1 1  -25  -17   18 o   90.914   17.416  116.400   34.977   0.0000   0.0000  116.400   34.977  ?   ?    90.914   17.416 0.000000 17.41636 
1 1 1  -25  -17   19 o   72.967   9.0189   65.764   14.765   0.0000   0.0000   65.764   14.765  ?   ?    72.967   9.0189 0.000000 9.018885 
1 1 1  -25  -17   20 f   77.722   8.7402   74.798   15.303   0.0000   0.0000   74.798   15.303  ?   ?    77.722   8.7402 0.000000 8.740173 
1 1 1  -25  -17   21 o   49.278   11.258   32.553   12.439   0.0000   0.0000   32.553   12.439  ?   ?    49.278   11.258 0.000000 11.25807 
1 1 1  -25  -17   22 o   55.504   12.196   42.772   15.093   0.0000   0.0000   42.772   15.093  ?   ?    55.504   12.196 0.000000 12.19564 
1 1 1  -25  -17   23 o   26.388   10.943   5.3523   10.851   0.0000   0.0000   5.3523   10.851  ?   ?    26.388   10.943 0.000000 10.94250 
1 1 1  -25  -17   24 f   50.424   11.017   35.254   12.378   0.0000   0.0000   35.254   12.378  ?   ?    50.424   11.017 0.000000 11.01650 
1 1 1  -25  -17   25 o   38.884   11.104   21.661   10.388   0.0000   0.0000   21.661   10.388  ?   ?    38.884   11.104 0.000000 11.10355 
1 1 1  -25  -17   26 o   29.434   13.715   0.0002   22.594   0.0000   0.0000   0.0002   22.594  ?   ?    29.434   13.715 0.000000 13.71458 
1 1 1  -25  -17   27 o   45.239   11.920   31.581   12.533   0.0000   0.0000   31.581   12.533  ?   ?    45.239   11.920 0.000000 11.92022 
1 1 1  -25  -17   28 o   34.630   12.002   18.754   11.621   0.0000   0.0000   18.754   11.621  ?   ?    34.630   12.002 0.000000 12.00170 
1 1 1  -25  -16    1 o   85.895   7.7969   85.797   15.186   84.496   20.348   87.432   22.815   84.697   10.719   85.918   11.903 -1.221069 16.01823 
1 1 1  -25  -16    2 o  283.612   9.2366  931.822   59.973  919.113   84.052  945.002   85.598  280.168   13.123  284.069   13.180 -3.900391 18.59949 
1 1 1  -25  -16    4 o  170.878   11.540  341.911   44.941   0.0000   0.0000  341.911   44.941  ?   ?   170.878   11.540 0.000000 11.54025 
1 1 1  -25  -16    5 o  162.561   11.342  309.658   42.003   0.0000   0.0000  309.658   42.003  ?   ?   162.561   11.342 0.000000 11.34215 
1 1 1  -25  -16    6 o  138.655   7.6859  222.924   24.335  222.546   33.730  223.335   35.142  137.783   10.764  137.899   11.213 -0.1161499 15.54367 
1 1 1  -25  -16    7 f  140.283   7.8839  228.417   25.252  256.621   35.374  199.111   36.059  148.029   10.492  129.771   12.267 18.25795 16.14169 
1 1 1  -25  -16    8 o  105.861   9.2449  131.212   22.211  134.794   32.357  128.021   30.543  106.042   13.625  103.450   13.178 2.592232 18.95482 
1 1 1  -25  -16    9 o  155.848   8.5839  282.893   30.550  263.801   43.393  301.655   43.017  149.026   12.826  159.834   11.824 -10.80827 17.44471 
1 1 1  -25  -16   10 o  189.255   12.402  424.618   53.511  424.618   53.511   0.0000   0.0000  189.255   12.402  ?   ?  0.000000 12.40203 
1 1 1  -25  -16   11 o  277.013   13.615  916.258   86.195  916.258   86.195   0.0000   0.0000  277.013   13.615  ?   ?  0.000000 13.61490 
1 1 1  -25  -16   12 o   93.941   8.6625  103.790   18.445   0.0000   0.0000  103.790   18.445  ?   ?    93.941   8.6625 0.000000 8.662461 
1 1 1  -25  -16   13 o   54.035   11.198   35.798   13.415   0.0000   0.0000   35.798   13.415  ?   ?    54.035   11.198 0.000000 11.19765 
1 1 1  -25  -16   14 o   76.415   11.679   71.235   19.811   0.0000   0.0000   71.235   19.811  ?   ?    76.415   11.679 0.000000 11.67950 
1 1 1  -25  -16   15 o   47.387   12.353   28.230   13.555   0.0000   0.0000   28.230   13.555  ?   ?    47.387   12.353 0.000000 12.35318 
1 1 1  -25  -16   16 f   45.340   11.415   25.899   11.855   0.0000   0.0000   25.899   11.855  ?   ?    45.340   11.415 0.000000 11.41527 
1 1 1  -25  -16   17 o   13.761   6.8215 -18.6284   8.1239   0.0000   0.0000 -18.6284   8.1239  ?   ?    13.761   6.8215 0.000000 6.821545 
1 1 1  -25  -16   18 o   55.602   18.902   44.077   28.787   0.0000   0.0000   44.077   28.787  ?   ?    55.602   18.902 0.000000 18.90234 
1 1 1  -25  -16   19 o   60.223   19.106   54.839   29.610   0.0000   0.0000   54.839   29.610  ?   ?    60.223   19.106 0.000000 19.10584 
1 1 1  -25  -16   20 o   22.422   9.6949   0.2543   9.1362   0.0000   0.0000   0.2543   9.1362  ?   ?    22.422   9.6949 0.000000 9.694883 
1 1 1  -25  -16   21 o   21.248   9.4164  -1.5000   9.1023   0.0000   0.0000  -1.5000   9.1023  ?   ?    21.248   9.4164 0.000000 9.416383 
1 1 1  -25  -16   22 o   36.070   11.457   17.404   10.645   0.0000   0.0000   17.404   10.645  ?   ?    36.070   11.457 0.000000 11.45722 
1 1 1  -25  -16   23 o   45.901   12.497   30.024   13.501   0.0000   0.0000   30.024   13.501  ?   ?    45.901   12.497 0.000000 12.49740 
1 1 1  -25  -16   24 o   18.971   8.8413  -6.2825   9.3977   0.0000   0.0000  -6.2825   9.3977  ?   ?    18.971   8.8413 0.000000 8.841318 
1 1 1  -25  -16   25 o   27.519   10.898   8.0951   10.207   0.0000   0.0000   8.0951   10.207  ?   ?    27.519   10.898 0.000000 10.89789 
1 1 1  -25  -16   26 o   33.127   11.341   15.673   10.366   0.0000   0.0000   15.673   10.366  ?   ?    33.127   11.341 0.000000 11.34101 
1 1 1  -25  -16   27 o   14.149   6.9886 -15.6522   8.2536   0.0000   0.0000 -15.6522   8.2536  ?   ?    14.149   6.9886 0.000000 6.988605 
1 1 1  -25  -16   28 o   35.210   11.846   18.987   11.305   0.0000   0.0000   18.987   11.305  ?   ?    35.210   11.846 0.000000 11.84614 
1 1 1  -25  -15    1 o  326.068   9.8806  1231.43   73.772  1245.17  103.818  1217.41  104.848  326.233   13.914  322.425   14.220 3.807556 19.89480 
1 1 1  -25  -15    2 o   68.539   13.058   56.540   19.768   0.0000   0.0000   56.540   19.768  ?   ?    68.539   13.058 0.000000 13.05821 
1 1 1  -25  -15    3 o  248.948   8.7460  717.369   49.836  714.219   69.741  720.656   71.240  247.210   12.345  248.241   12.559 -1.031082 17.61082 
1 1 1  -25  -15    4 o  152.343   11.161  271.381   38.709   0.0000   0.0000  271.381   38.709  ?   ?   152.343   11.161 0.000000 11.16124 
1 1 1  -25  -15    5 o   32.362   12.746   7.1686   13.893   0.0000   0.0000   7.1686   13.893  ?   ?    32.362   12.746 0.000000 12.74558 
1 1 1  -25  -15    6 o  115.600   11.557  157.429   30.218   0.0000   0.0000  157.429   30.218  ?   ?   115.600   11.557 0.000000 11.55750 
1 1 1  -25  -15    7 o  177.626   8.0248  365.729   32.592  348.650   44.968  384.631   47.306  172.426   11.441  181.137   11.451 -8.710205 16.18702 
1 1 1  -25  -15    8 o   71.177   9.3499   59.813   14.888   96.733   20.617   19.585   21.521   90.626   10.095   44.382   16.229 46.24346 19.11217 
1 1 1  -25  -15    9 o  169.369   12.217  338.578   47.115  338.578   47.115   0.0000   0.0000  169.369   12.217  ?   ?  0.000000 12.21677 
1 1 1  -25  -15   10 o  134.402   8.7553  210.797   26.829  204.815   38.339  216.537   37.556  131.115   12.923  135.096   12.260 -3.981735 17.81342 
1 1 1  -25  -15   12 o  296.691   14.083  1054.86   95.509  1054.86   95.509   0.0000   0.0000  296.691   14.083  ?   ?  0.000000 14.08258 
1 1 1  -25  -15   13 o  111.613   8.5617  146.261   21.739   0.0000   0.0000  146.261   21.739  ?   ?   111.613   8.5617 0.000000 8.561730 
1 1 1  -25  -15   14 o   85.442   8.6924   86.361   16.789   0.0000   0.0000   86.361   16.789  ?   ?    85.442   8.6924 0.000000 8.692363 
1 1 1  -25  -15   15 o  166.691   8.1567  326.660   31.074   0.0000   0.0000  326.660   31.074  ?   ?   166.691   8.1567 0.000000 8.156706 
1 1 1  -25  -15   16 o   50.545   11.050   31.861   12.446   0.0000   0.0000   31.861   12.446  ?   ?    50.545   11.050 0.000000 11.05044 
1 1 1  -25  -15   17 o   87.950   8.7296   92.844   17.369   0.0000   0.0000   92.844   17.369  ?   ?    87.950   8.7296 0.000000 8.729620 
1 1 1  -25  -15   18 o  148.524   8.0683  263.190   27.368   0.0000   0.0000  263.190   27.368  ?   ?   148.524   8.0683 0.000000 8.068252 
1 1 1  -25  -15   19 o   50.423   18.393   34.810   27.621   0.0000   0.0000   34.810   27.621  ?   ?    50.423   18.393 0.000000 18.39339 
1 1 1  -25  -15   20 o  113.167   15.911  177.452   40.140   0.0000   0.0000  177.452   40.140  ?   ?   113.167   15.911 0.000000 15.91112 
1 1 1  -25  -15   21 o  109.822   8.1051  147.180   20.262   0.0000   0.0000  147.180   20.262  ?   ?   109.822   8.1051 0.000000 8.105101 
1 1 1  -25  -15   22 o   57.978   10.384   43.764   13.295   0.0000   0.0000   43.764   13.295  ?   ?    57.978   10.384 0.000000 10.38419 
1 1 1  -25  -15   23 o   29.708   11.140   10.179   10.257   0.0000   0.0000   10.179   10.257  ?   ?    29.708   11.140 0.000000 11.14043 
1 1 1  -25  -15   24 o   21.826   9.3674   1.3425   8.4083   0.0000   0.0000   1.3425   8.4083  ?   ?    21.826   9.3674 0.000000 9.367425 
1 1 1  -25  -15   25 o   44.729   11.606   28.348   12.002   0.0000   0.0000   28.348   12.002  ?   ?    44.729   11.606 0.000000 11.60583 
1 1 1  -25  -15   26 o   20.054   9.1675  -3.3064   9.4238   0.0000   0.0000  -3.3064   9.4238  ?   ?    20.054   9.1675 0.000000 9.167483 
1 1 1  -25  -15   27 o   34.249   11.898   17.325   11.425   0.0000   0.0000   17.325   11.425  ?   ?    34.249   11.898 0.000000 11.89843 
1 1 1  -25  -15   28 o   30.928   14.528   1.1371   26.219   0.0000   0.0000   1.1371   26.219  ?   ?    30.928   14.528 0.000000 14.52760 
1 1 1  -25  -14    1 o   33.883   10.542   13.213   9.0579   11.048   11.841   16.266   14.063   33.569   12.071   38.830   13.212 -5.261173 17.89590 
1 1 1  -25  -14    2 o  211.511   8.2361  516.942   39.858  481.421   55.764  554.044   56.993  203.172   12.027  218.181   11.435 -15.00899 16.59481 
1 1 1  -25  -14    3 o  200.405   8.1369  464.285   37.305  451.142   52.050  478.168   53.493  196.685   11.595  202.517   11.570 -5.831833 16.38064 
1 1 1  -25  -14    4 f  139.313   7.6290  224.575   24.272  231.499   34.013  217.391   34.646  140.840   10.613  136.321   11.185 4.519501 15.41849 
1 1 1  -25  -14    5 o  191.349   11.734  428.155   51.224   0.0000   0.0000  428.155   51.224  ?   ?   191.349   11.734 0.000000 11.73389 
1 1 1  -25  -14    6 o  138.858   11.413  226.132   36.010   0.0000   0.0000  226.132   36.010  ?   ?   138.858   11.413 0.000000 11.41287 
1 1 1  -25  -14    7 o  212.883   8.3814  525.209   40.823  535.424   56.759  514.261   58.758  213.876   11.620  209.333   12.298 4.542358 16.91969 
1 1 1  -25  -14    8 o  127.950   10.855  192.125   31.541  192.125   31.541   0.0000   0.0000  127.950   10.855  ?   ?  0.000000 10.85545 
1 1 1  -25  -14    9 o  211.177   8.4976  517.730   41.054  538.513   57.300  495.809   58.848  214.172   11.715  205.109   12.576 9.062775 17.18726 
1 1 1  -25  -14   10 o  216.821   12.368  554.563   61.218   0.0000   0.0000  554.563   61.218  ?   ?   216.821   12.368 0.000000 12.36763 
1 1 1  -25  -14   11 o  184.208   8.6674  395.259   36.499  463.279   52.218  330.285   51.036  198.269   11.539  166.440   13.491 31.82835 17.75255 
1 1 1  -25  -14   12 o   30.802   14.008 -11.6301   21.638 -11.6301   21.638   0.0000   0.0000   30.802   14.008  ?   ?  0.000000 14.00777 
1 1 1  -25  -14   13 o  257.853   8.7816  776.866   51.833  729.861   76.866  816.066   70.194  246.629   13.649  262.371   11.700 -15.74153 17.97697 
1 1 1  -25  -14   14 o   39.216   12.106   18.406   11.971   0.0000   0.0000   18.406   11.971  ?   ?    39.216   12.106 0.000000 12.10559 
1 1 1  -25  -14   15 o   71.312   9.1976   60.785   14.686   0.0000   0.0000   60.785   14.686  ?   ?    71.312   9.1976 0.000000 9.197607 
1 1 1  -25  -14   16 o   37.336   12.303   16.472   12.207   0.0000   0.0000   16.472   12.207  ?   ?    37.336   12.303 0.000000 12.30332 
1 1 1  -25  -14   17 o  160.350   8.1216  304.507   29.757   0.0000   0.0000  304.507   29.757  ?   ?   160.350   8.1216 0.000000 8.121554 
1 1 1  -25  -14   18 o   36.249   11.970   15.890   11.553   0.0000   0.0000   15.890   11.553  ?   ?    36.249   11.970 0.000000 11.97001 
1 1 1  -25  -14   19 o   29.601   11.201   8.6118   10.422   0.0000   0.0000   8.6118   10.422  ?   ?    29.601   11.201 0.000000 11.20131 
1 1 1  -25  -14   20 o   48.525   18.045   32.018   26.797   0.0000   0.0000   32.018   26.797  ?   ?    48.525   18.045 0.000000 18.04453 
1 1 1  -25  -14   21 o   42.184   17.191   20.058   26.185   0.0000   0.0000   20.058   26.185  ?   ?    42.184   17.191 0.000000 17.19120 
1 1 1  -25  -14   22 o  141.990   7.9659  246.161   25.826   0.0000   0.0000  246.161   25.826  ?   ?   141.990   7.9659 0.000000 7.965949 
1 1 1  -25  -14   23 o   80.638   8.8072   81.726   16.016   0.0000   0.0000   81.726   16.016  ?   ?    80.638   8.8072 0.000000 8.807151 
1 1 1  -25  -14   24 o   29.918   10.404   11.199   8.7359   0.0000   0.0000   11.199   8.7359  ?   ?    29.918   10.404 0.000000 10.40390 
1 1 1  -25  -14   25 o   20.847   9.4630  -3.1526   9.8188   0.0000   0.0000  -3.1526   9.8188  ?   ?    20.847   9.4630 0.000000 9.463002 
1 1 1  -25  -14   26 o   41.760   11.573   25.093   11.462   0.0000   0.0000   25.093   11.462  ?   ?    41.760   11.573 0.000000 11.57317 
1 1 1  -25  -14   27 o   23.537   10.265   1.9530   10.426   0.0000   0.0000   1.9530   10.426  ?   ?    23.537   10.265 0.000000 10.26499 
1 1 1  -25  -14   28 o   24.911   10.743   3.6992   11.162   0.0000   0.0000   3.6992   11.162  ?   ?    24.911   10.743 0.000000 10.74335 
1 1 1  -25  -13    1 o  104.331   7.6198  126.035   18.099  108.529   24.914  145.598   26.337   96.102   11.539  111.727   10.402 -15.62431 15.53565 
1 1 1  -25  -13    2 o  309.392   9.5862  1107.45   67.910  1022.16   95.567  1194.44   96.517  295.615   14.143  320.022   13.184 -24.40622 19.33528 
1 1 1  -25  -13    3 o   93.425   7.8030  101.329   16.559  105.507   22.759   96.628   24.140   94.841   10.652   90.441   11.934 4.400658 15.99609 
1 1 1  -25  -13    4 o  171.342   7.8194  339.380   30.633  352.306   42.997  326.055   43.654  173.913   10.839  167.123   11.464 6.789963 15.77631 
1 1 1  -25  -13    5 o  197.936   8.1611  453.211   36.952  398.030   51.524  511.651   53.024  184.399   12.258  209.545   11.077 -25.14671 16.52194 
1 1 1  -25  -13    6 o   74.382   12.912   66.440   21.219   0.0000   0.0000   66.440   21.219  ?   ?    74.382   12.912 0.000000 12.91187 
1 1 1  -25  -13    8 o  110.824   7.8728  142.661   19.871  133.066   27.070  153.873   29.263  106.264   11.284  114.345   11.311 -8.080872 15.97770 
1 1 1  -25  -13    9 o  267.429   9.1426  830.766   55.968  809.148   77.967  853.748   80.389  262.148   13.014  269.266   13.062 -7.117767 18.43895 
1 1 1  -25  -13   10 o  340.007   14.872  1374.37  115.638  1374.37  115.638   0.0000   0.0000  340.007   14.872  ?   ?  0.000000 14.87187 
1 1 1  -25  -13   11 o  193.249   8.7041  434.644   38.461  509.283   54.960  363.015   53.841  208.036   11.570  174.669   13.552 33.36652 17.81915 
1 1 1  -25  -13   12 o  118.922   13.396  169.539   35.885  169.539   35.885   0.0000   0.0000  118.922   13.396  ?   ?  0.000000 13.39578 
1 1 1  -25  -13   13 o  216.291   12.763  557.214   63.001  557.214   63.001   0.0000   0.0000  216.291   12.763  ?   ?  0.000000 12.76271 
1 1 1  -25  -13   14 o  209.743   10.890  520.727   52.182   0.0000   0.0000  520.727   52.182  ?   ?   209.743   10.890 0.000000 10.88987 
1 1 1  -25  -13   15 o  157.455   7.8364  290.109   28.197   0.0000   0.0000  290.109   28.197  ?   ?   157.455   7.8364 0.000000 7.836387 
1 1 1  -25  -13   16 o  100.935   8.0668  120.229   18.510   0.0000   0.0000  120.229   18.510  ?   ?   100.935   8.0668 0.000000 8.066802 
1 1 1  -25  -13   17 o   85.522   8.8965   87.558   17.187   0.0000   0.0000   87.558   17.187  ?   ?    85.522   8.8965 0.000000 8.896509 
1 1 1  -25  -13   18 o   22.491   9.6061   0.4695   8.7641   0.0000   0.0000   0.4695   8.7641  ?   ?    22.491   9.6061 0.000000 9.606067 
1 1 1  -25  -13   19 o   81.977   8.7769   81.364   16.238   0.0000   0.0000   81.364   16.238  ?   ?    81.977   8.7769 0.000000 8.776895 
1 1 1  -25  -13   20 o   15.512   7.4720 -11.2749   7.8791   0.0000   0.0000 -11.2749   7.8791  ?   ?    15.512   7.4720 0.000000 7.472026 
1 1 1  -25  -13   21 o   62.354   18.757   59.501   28.986   0.0000   0.0000   59.501   28.986  ?   ?    62.354   18.757 0.000000 18.75667 
1 1 1  -25  -13   22 o   75.120   18.822   88.386   32.343   0.0000   0.0000   88.386   32.343  ?   ?    75.120   18.822 0.000000 18.82168 
1 1 1  -25  -13   23 o   32.566   11.493   13.189   10.686   0.0000   0.0000   13.189   10.686  ?   ?    32.566   11.493 0.000000 11.49318 
1 1 1  -25  -13   24 o   63.339   9.2065   51.259   12.977   0.0000   0.0000   51.259   12.977  ?   ?    63.339   9.2065 0.000000 9.206458 
1 1 1  -25  -13   25 o   64.339   11.364   56.148   16.148   0.0000   0.0000   56.148   16.148  ?   ?    64.339   11.364 0.000000 11.36363 
1 1 1  -25  -13   26 o   63.419   11.397   55.751   15.960   0.0000   0.0000   55.751   15.960  ?   ?    63.419   11.397 0.000000 11.39669 
1 1 1  -25  -13   28 o   80.257   9.3590   85.791   16.897   0.0000   0.0000   85.791   16.897  ?   ?    80.257   9.3590 0.000000 9.359035 
1 1 1  -25  -12    1 o  248.001   8.6168  709.949   48.915  665.056   68.748  755.975   69.611  239.067   12.589  255.114   11.936 -16.04701 17.34754 
1 1 1  -25  -12    2 o  208.225   8.1592  500.565   38.872  471.400   54.550  530.653   55.407  201.246   11.877  213.697   11.351 -12.45044 16.42875 
1 1 1  -25  -12    3 o  355.099   14.869  1477.19  120.770   0.0000   0.0000  1477.19  120.770  ?   ?   355.099   14.869 0.000000 14.86869 
1 1 1  -25  -12    4 o  252.844   8.7879  739.302   50.860  724.172   71.473  754.821   72.388  249.098   12.557  254.365   12.452 -5.266663 17.68390 
1 1 1  -25  -12    5 o   74.623   8.3172   65.077   13.987   66.216   18.961   63.718   20.715   74.663   11.442   72.894   12.867 1.769035 17.21843 
1 1 1  -25  -12    7 o  203.486   11.974  484.494   55.612   0.0000   0.0000  484.494   55.612  ?   ?   203.486   11.974 0.000000 11.97446 
1 1 1  -25  -12    8 o   33.179   12.965   7.9918   14.278   0.0000   0.0000   7.9918   14.278  ?   ?    33.179   12.965 0.000000 12.96455 
1 1 1  -25  -12    9 o  132.692   11.636  207.093   35.037   0.0000   0.0000  207.093   35.037  ?   ?   132.692   11.636 0.000000 11.63589 
1 1 1  -25  -12   10 o  107.739   8.0206  135.062   19.668  123.736   26.753  148.381   29.012  102.246   11.620  112.125   11.447 -9.879074 16.31136 
1 1 1  -25  -12   11 o  207.057   8.7478  498.553   41.430  538.075   59.108  460.388   58.086  213.740   12.113  197.295   12.914 16.44519 17.70537 
1 1 1  -25  -12   12 o  154.872   8.6040  279.429   30.427  322.602   44.181  240.477   41.966  165.333   11.733  142.141   13.023 23.19234 17.52912 
1 1 1  -25  -12   13 o  220.821   12.812  579.640   64.577  579.640   64.577   0.0000   0.0000  220.821   12.812  ?   ?  0.000000 12.81172 
1 1 1  -25  -12   14 o  226.162   12.986  611.604   67.047  611.604   67.047   0.0000   0.0000  226.162   12.986  ?   ?  0.000000 12.98647 
1 1 1  -25  -12   15 o   98.243   8.1609  113.440   18.214   0.0000   0.0000  113.440   18.214  ?   ?    98.243   8.1609 0.000000 8.160896 
1 1 1  -25  -12   16 o  193.547   8.1847  439.854   36.233   0.0000   0.0000  439.854   36.233  ?   ?   193.547   8.1847 0.000000 8.184722 
1 1 1  -25  -12   17 f   37.428   12.351   16.612   12.300   0.0000   0.0000   16.612   12.300  ?   ?    37.428   12.351 0.000000 12.35066 
1 1 1  -25  -12   18 o  130.332   8.0901  201.481   24.052   0.0000   0.0000  201.481   24.052  ?   ?   130.332   8.0901 0.000000 8.090141 
1 1 1  -25  -12   19 o   71.790   9.3624   62.866   15.042   0.0000   0.0000   62.866   15.042  ?   ?    71.790   9.3624 0.000000 9.362415 
1 1 1  -25  -12   20 o  106.878   8.1352  137.277   19.782   0.0000   0.0000  137.277   19.782  ?   ?   106.878   8.1352 0.000000 8.135168 
1 1 1  -25  -12   21 o  115.427   8.0038  160.712   21.048   0.0000   0.0000  160.712   21.048  ?   ?   115.427   8.0038 0.000000 8.003755 
1 1 1  -25  -12   22 o  116.699   15.970  192.076   41.603   0.0000   0.0000  192.076   41.603  ?   ?   116.699   15.970 0.000000 15.96962 
1 1 1  -25  -12   23 f   84.176   19.687  114.993   37.308   0.0000   0.0000  114.993   37.308  ?   ?    84.176   19.687 0.000000 19.68674 
1 1 1  -25  -12   24 o   48.244   11.303   31.418   12.281   0.0000   0.0000   31.418   12.281  ?   ?    48.244   11.303 0.000000 11.30346 
1 1 1  -25  -12   25 o   83.670   8.7719   88.380   16.575   0.0000   0.0000   88.380   16.575  ?   ?    83.670   8.7719 0.000000 8.771868 
1 1 1  -25  -12   27 o   41.981   12.330   26.002   12.645   0.0000   0.0000   26.002   12.645  ?   ?    41.981   12.330 0.000000 12.33011 
1 1 1  -25  -12   28 f   21.006   9.4690  -1.7690   9.6308   0.0000   0.0000  -1.7690   9.6308  ?   ?    21.006   9.4690 0.000000 9.469049 
1 1 1  -25  -11    1 o  329.419   9.8678  1253.95   74.435  1205.48  105.255  1302.44  105.280  321.555   14.315  334.471   13.760 -12.91620 19.85558 
1 1 1  -25  -11    2 o  288.350   9.2218  960.550   60.880  1012.36   86.030  908.580   86.165  294.990   12.752  279.181   13.503 15.80930 18.57265 
1 1 1  -25  -11    3 o  389.068   10.960  1754.60   97.653  1706.85  137.814  1802.75  138.391  381.457   15.794  392.252   15.420 -10.79504 22.07333 
1 1 1  -25  -11    4 o  337.402   10.065  1318.46   77.763  1310.12  109.677  1326.89  110.272  334.568   14.333  336.712   14.319 -2.144318 20.25984 
1 1 1  -25  -11    5 o  187.367   11.332  409.058   48.447  409.058   48.447   0.0000   0.0000  187.367   11.332  ?   ?  0.000000 11.33205 
1 1 1  -25  -11    6 o  332.776   10.053  1284.38   76.601  1220.13  107.716  1350.12  108.954  322.236   14.620  339.320   14.037 -17.08414 20.26760 
1 1 1  -25  -11    7 o  264.364   12.998  818.635   78.532   0.0000   0.0000  818.635   78.532  ?   ?   264.364   12.998 0.000000 12.99802 
1 1 1  -25  -11    8 o  176.811   11.671  365.823   47.043   0.0000   0.0000  365.823   47.043  ?   ?   176.811   11.671 0.000000 11.67136 
1 1 1  -25  -11    9 o  130.172   11.628  199.164   34.335   0.0000   0.0000  199.164   34.335  ?   ?   130.172   11.628 0.000000 11.62807 
1 1 1  -25  -11   10 f  156.413   7.9973  283.708   28.581  281.684   39.478  285.937   41.430  155.000   11.186  156.019   11.668 -1.019241 16.16354 
1 1 1  -25  -11   11 o  214.803   8.5301  535.773   41.921  517.511   58.178  555.494   60.458  209.719   12.153  217.287   12.186 -7.567566 17.21035 
1 1 1  -25  -11   12 o   88.773   10.006   92.979   20.009   83.049   29.923  101.011   26.911   81.916   16.506   91.668   13.185 -9.751244 21.12508 
1 1 1  -25  -11   13 o  182.316   8.7238  387.493   36.355  387.373   51.528  387.613   51.301  180.701   12.516  180.787   12.454 -0.8618164E-01 17.65689 
1 1 1  -25  -11   14 o  100.599   16.005  125.132   35.674  125.132   35.674   0.0000   0.0000  100.599   16.005  ?   ?  0.000000 16.00457 
1 1 1  -25  -11   15 o  245.678   13.629  727.980   76.458  727.980   76.458   0.0000   0.0000  245.678   13.629  ?   ?  0.000000 13.62891 
1 1 1  -25  -11   16 o  168.187   7.9865  331.541   30.705   0.0000   0.0000  331.541   30.705  ?   ?   168.187   7.9865 0.000000 7.986480 
1 1 1  -25  -11   17 o   77.656   8.6979   71.947   15.218   0.0000   0.0000   71.947   15.218  ?   ?    77.656   8.6979 0.000000 8.697858 
1 1 1  -25  -11   18 o   47.245   11.467   28.104   12.292   0.0000   0.0000   28.104   12.292  ?   ?    47.245   11.467 0.000000 11.46670 
1 1 1  -25  -11   19 o  152.208   8.1633  275.706   28.380   0.0000   0.0000  275.706   28.380  ?   ?   152.208   8.1633 0.000000 8.163313 
1 1 1  -25  -11   20 o   96.451   8.4758  112.109   18.550   0.0000   0.0000  112.109   18.550  ?   ?    96.451   8.4758 0.000000 8.475801 
1 1 1  -25  -11   21 o  127.686   9.8274  200.642   28.545   0.0000   0.0000  200.642   28.545  ?   ?   127.686   9.8274 0.000000 9.827385 
1 1 1  -25  -11   22 o   41.641   11.420   22.778   11.227   0.0000   0.0000   22.778   11.227  ?   ?    41.641   11.420 0.000000 11.41993 
1 1 1  -25  -11   23 o  113.062   16.709  186.367   42.005   0.0000   0.0000  186.367   42.005  ?   ?   113.062   16.709 0.000000 16.70889 
1 1 1  -25  -11   24 f   49.843   10.481   32.655   11.596   0.0000   0.0000   32.655   11.596  ?   ?    49.843   10.481 0.000000 10.48123 
1 1 1  -25  -11   25 o   56.383   19.484   56.233   30.618   0.0000   0.0000   56.233   30.618  ?   ?    56.383   19.484 0.000000 19.48408 
1 1 1  -25  -11   26 o   50.896   12.144   36.534   13.971   0.0000   0.0000   36.534   13.971  ?   ?    50.896   12.144 0.000000 12.14413 
1 1 1  -25  -11   27 o   30.393   11.532   11.377   11.064   0.0000   0.0000   11.377   11.064  ?   ?    30.393   11.532 0.000000 11.53205 
1 1 1  -25  -11   28 o   95.299   10.110  121.655   21.750   0.0000   0.0000  121.655   21.750  ?   ?    95.299   10.110 0.000000 10.10963 
1 1 1  -25  -10    1 o   83.488   7.8621   80.942   14.870   75.429   20.553   86.999   21.541   79.948   11.548   86.041   11.186 -6.093094 16.07745 
1 1 1  -25  -10    2 o  317.180   9.6949  1162.50   70.411  1113.13   99.433  1212.16   99.718  308.986   14.075  322.676   13.511 -13.68985 19.50971 
1 1 1  -25  -10    3 o  285.141   9.1960  939.439   60.033  885.640   84.546  994.147   85.257  275.602   13.422  292.269   12.755 -16.66718 18.51626 
1 1 1  -25  -10    4 o  149.531   10.825  260.287   36.855  260.287   36.855   0.0000   0.0000  149.531   10.825  ?   ?  0.000000 10.82459 
1 1 1  -25  -10    5 o  252.898   8.7719  739.414   50.778  759.488   71.675  719.186   71.949  255.273   12.284  248.256   12.684 7.016998 17.65752 
1 1 1  -25  -10    6 o   72.935   8.4600   62.230   13.883   54.825   18.904   70.900   20.455   67.551   12.673   77.218   11.940 -9.666412 17.41168 
1 1 1  -25  -10    7 o  206.075   11.811  495.826   55.562   0.0000   0.0000  495.826   55.562  ?   ?   206.075   11.811 0.000000 11.81065 
1 1 1  -25  -10    8 o   62.262   13.682   47.105   18.995   0.0000   0.0000   47.105   18.995  ?   ?    62.262   13.682 0.000000 13.68224 
1 1 1  -25  -10    9 o  107.538   11.777  136.377   28.560   0.0000   0.0000  136.377   28.560  ?   ?   107.538   11.777 0.000000 11.77745 
1 1 1  -25  -10   10 o  236.717   8.7699  649.884   47.508  658.231   66.471  641.167   67.927  236.915   12.281  233.619   12.731 3.295685 17.68922 
1 1 1  -25  -10   11 o   51.148   10.660   31.592   12.093   37.403   15.098   21.191   20.199   55.468   12.205   44.725   15.800 10.74260 19.96519 
1 1 1  -25  -10   12 o  189.385   8.3178  416.544   36.024  415.780   49.915  417.374   52.043  188.046   11.636  188.205   12.127 -0.1587372 16.80642 
1 1 1  -25  -10   13 o  107.680   9.4801  136.104   23.163  155.047   34.320  120.257   31.390  113.716   13.424   99.728   14.125 13.98759 19.48638 
1 1 1  -25  -10   14 o  141.450   8.9222  234.118   28.784  255.279   41.699  214.857   39.783  146.306   12.554  133.894   13.129 12.41164 18.16540 
1 1 1  -25  -10   15 f  217.299   13.060  566.374   64.759  566.374   64.759   0.0000   0.0000  217.299   13.060  ?   ?  0.000000 13.06034 
1 1 1  -25  -10   16 o   89.005   8.7381   93.733   17.600   91.910   31.286   94.577   21.287   84.854   16.678   88.741   10.678 -3.887192 19.80382 
1 1 1  -25  -10   17 o  132.177   7.9677  205.624   24.031   0.0000   0.0000  205.624   24.031  ?   ?   132.177   7.9677 0.000000 7.967700 
1 1 1  -25  -10   18 o  208.878   8.4287  516.149   40.277   0.0000   0.0000  516.149   40.277  ?   ?   208.878   8.4287 0.000000 8.428720 
1 1 1  -25  -10   19 o  115.478   8.2509  158.857   21.698   0.0000   0.0000  158.857   21.698  ?   ?   115.478   8.2509 0.000000 8.250938 
1 1 1  -25  -10   20 o   70.933   9.5138   61.636   15.081   0.0000   0.0000   61.636   15.081  ?   ?    70.933   9.5138 0.000000 9.513815 
1 1 1  -25  -10   21 o  158.332   8.1567  300.988   29.506   0.0000   0.0000  300.988   29.506  ?   ?   158.332   8.1567 0.000000 8.156699 
1 1 1  -25  -10   22 o   75.693   9.1039   70.758   15.481   0.0000   0.0000   70.758   15.481  ?   ?    75.693   9.1039 0.000000 9.103924 
1 1 1  -25  -10   23 o   33.980   15.759  -8.9206   29.297   0.0000   0.0000  -8.9206   29.297  ?   ?    33.980   15.759 0.000000 15.75888 
1 1 1  -25  -10   25 o   45.988   12.362   29.290   13.311   0.0000   0.0000   29.290   13.311  ?   ?    45.988   12.362 0.000000 12.36171 
1 1 1  -25  -10   26 o   36.865   11.703   18.662   11.108   0.0000   0.0000   18.662   11.108  ?   ?    36.865   11.703 0.000000 11.70294 
1 1 1  -25  -10   27 f   34.506   11.414   16.360   10.503   0.0000   0.0000   16.360   10.503  ?   ?    34.506   11.414 0.000000 11.41424 
1 1 1  -25  -10   28 o   40.794   12.259   24.276   12.386   0.0000   0.0000   24.276   12.386  ?   ?    40.794   12.259 0.000000 12.25888 
1 1 1  -25   -9    1 o  217.075   8.2371  543.346   40.916  540.547   57.779  546.161   57.950  215.859   11.720  216.986   11.693 -1.127014 16.55565 
1 1 1  -25   -9    2 o  174.212   7.7584  350.092   30.907  342.898   43.714  357.283   43.705  171.829   11.158  175.458   10.920 -3.629013 15.61213 
1 1 1  -25   -9    3 o  356.353   14.788  1483.21  120.540  1483.21  120.540   0.0000   0.0000  356.353   14.788  ?   ?  0.000000 14.78763 
1 1 1  -25   -9    4 o  268.788   8.9827  834.738   55.272  764.089   77.892  906.392   78.444  255.923   13.322  279.148   12.288 -23.22565 18.12421 
1 1 1  -25   -9    5 o   76.242   7.8794   67.712   13.574   69.757   19.146   65.645   19.246   76.790   11.207   74.349   11.676 2.440430 16.18383 
1 1 1  -25   -9    6 o  109.210   11.228  139.814   27.711   0.0000   0.0000  139.814   27.711  ?   ?   109.210   11.228 0.000000 11.22819 
1 1 1  -25   -9    7 o  144.145   7.7110  240.332   25.388  253.428   35.840  227.143   35.968  147.433   10.677  139.379   11.355 8.054001 15.58619 
1 1 1  -25   -9    8 o  159.760   11.426  298.283   41.570   0.0000   0.0000  298.283   41.570  ?   ?   159.760   11.426 0.000000 11.42595 
1 1 1  -25   -9    9 o  110.073   11.667  142.639   28.993   0.0000   0.0000  142.639   28.993  ?   ?   110.073   11.667 0.000000 11.66748 
1 1 1  -25   -9   10 o  169.059   11.936  335.246   45.960   0.0000   0.0000  335.246   45.960  ?   ?   169.059   11.936 0.000000 11.93562 
1 1 1  -25   -9   11 f   93.171   8.1911  101.213   17.317  107.749   23.700   93.725   25.366   95.524   11.025   88.520   12.877 7.003578 16.95190 
1 1 1  -25   -9   12 o  151.452   8.2104  266.450   28.400  248.380   38.963  286.930   41.481  145.178   11.809  156.149   11.672 -10.97118 16.60435 
1 1 1  -25   -9   13 o  141.023   8.7360  231.884   28.104  240.943   40.666  223.601   38.884  142.494   12.578  137.265   12.494 5.229630 17.72843 
1 1 1  -25   -9   14 o  204.620   8.9299  488.629   41.787  519.788   59.468  458.238   58.732  209.319   12.449  196.114   13.139 13.20450 18.10039 
1 1 1  -25   -9   15 o  108.953   14.291  144.820   34.834  144.820   34.834   0.0000   0.0000  108.953   14.291  ?   ?  0.000000 14.29079 
1 1 1  -25   -9   16 o  202.435   13.012  494.559   60.063  494.559   60.063   0.0000   0.0000  202.435   13.012  ?   ?  0.000000 13.01158 
1 1 1  -25   -9   17 o  153.418   10.253  280.882   35.854   0.0000   0.0000  280.882   35.854  ?   ?   153.418   10.253 0.000000 10.25321 
1 1 1  -25   -9   18 o  104.781   8.1018  129.949   19.310   0.0000   0.0000  129.949   19.310  ?   ?   104.781   8.1018 0.000000 8.101821 
1 1 1  -25   -9   19 o   35.716   11.342   15.480   10.433   0.0000   0.0000   15.480   10.433  ?   ?    35.716   11.342 0.000000 11.34209 
1 1 1  -25   -9   20 o  148.623   7.9904  262.987   27.124   0.0000   0.0000  262.987   27.124  ?   ?   148.623   7.9904 0.000000 7.990360 
1 1 1  -25   -9   21 o   22.412   9.8231  -1.1711   9.6523   0.0000   0.0000  -1.1711   9.6523  ?   ?    22.412   9.8231 0.000000 9.823119 
1 1 1  -25   -9   22 o   49.627   10.759   31.661   11.887   0.0000   0.0000   31.661   11.887  ?   ?    49.627   10.759 0.000000 10.75902 
1 1 1  -25   -9   23 o   38.431   16.512   10.624   26.177   0.0000   0.0000   10.624   26.177  ?   ?    38.431   16.512 0.000000 16.51175 
1 1 1  -25   -9   25 o   48.109   18.700   36.145   29.580   0.0000   0.0000   36.145   29.580  ?   ?    48.109   18.700 0.000000 18.70003 
1 1 1  -25   -9   26 o   24.192   10.252   2.7094   9.8480   0.0000   0.0000   2.7094   9.8480  ?   ?    24.192   10.252 0.000000 10.25220 
1 1 1  -25   -9   27 f   60.212   10.202   48.172   13.580   0.0000   0.0000   48.172   13.580  ?   ?    60.212   10.202 0.000000 10.20185 
1 1 1  -25   -9   28 o   26.634   10.595   7.0364   9.6876   0.0000   0.0000   7.0364   9.6876  ?   ?    26.634   10.595 0.000000 10.59451 
1 1 1  -25   -8    1 o   75.824   7.7783   66.843   13.329   79.328   18.869   54.408   18.831   82.297   10.221   67.486   12.636 14.81054 16.25266 
1 1 1  -25   -8    2 o  243.077   8.5886  681.609   47.784  613.351   67.290  751.043   67.867  229.653   12.832  254.502   11.663 -24.84914 17.34093 
1 1 1  -25   -8    3 o  200.506   8.0533  463.826   36.942  438.554   52.241  489.104   52.246  194.231   11.788  205.306   11.143 -11.07513 16.22077 
1 1 1  -25   -8    4 o   86.919   7.6801   87.683   15.146   75.369   21.371  100.109   21.468   79.750   12.066   92.497   10.299 -12.74699 15.86388 
1 1 1  -25   -8    5 o  283.041   13.162  934.328   85.167   0.0000   0.0000  934.328   85.167  ?   ?   283.041   13.162 0.000000 13.16179 
1 1 1  -25   -8    6 o  125.280   7.6605  181.571   21.896  176.251   30.510  187.222   31.442  122.833   10.950  126.628   10.938 -3.795685 15.47705 
1 1 1  -25   -8    7 o  161.538   7.7963  301.643   28.786  301.445   40.695  301.841   40.724  160.792   11.108  160.898   11.109 -0.1059570 15.71013 
1 1 1  -25   -8    8 o  185.804   8.1463  399.293   34.615  343.149   48.754  456.362   49.154  171.151   12.512  197.990   10.871 -26.83907 16.57546 
1 1 1  -25   -8    9 o  156.326   11.764  286.107   41.849   0.0000   0.0000  286.107   41.849  ?   ?   156.326   11.764 0.000000 11.76408 
1 1 1  -25   -8   10 o  157.457   11.829  290.698   42.386   0.0000   0.0000  290.698   42.386  ?   ?   157.457   11.829 0.000000 11.82904 
1 1 1  -25   -8   11 o   53.205   15.550   34.229   20.154   0.0000   0.0000   34.229   20.154  ?   ?    53.205   15.550 0.000000 15.54958 
1 1 1  -25   -8   12 o  154.049   8.2845  275.592   29.149  260.264   40.616  291.872   41.857  148.622   12.024  157.559   11.671 -8.937622 16.75685 
1 1 1  -25   -8   13 o  112.536   8.4119  147.702   21.544  148.101   29.305  147.232   31.782  111.836   11.599  111.156   12.700 0.6800461 17.19939 
1 1 1  -25   -8   14 o  137.795   13.145  226.854   41.020  226.854   41.020   0.0000   0.0000  137.795   13.145  ?   ?  0.000000 13.14472 
1 1 1  -25   -8   15 o   95.580   9.9734  108.216   21.532  131.911   32.450   89.577   28.780  104.146   13.941   84.993   15.335 19.15269 20.72522 
1 1 1  -25   -8   16 o   84.185   16.323   89.666   30.365   89.666   30.365   0.0000   0.0000   84.185   16.323  ?   ?  0.000000 16.32336 
1 1 1  -25   -8   17 o  189.513   13.002  436.972   56.146  436.972   56.146   0.0000   0.0000  189.513   13.002  ?   ?  0.000000 13.00221 
1 1 1  -25   -8   18 o  176.839   8.0812  368.427   32.674   0.0000   0.0000  368.427   32.674  ?   ?   176.839   8.0812 0.000000 8.081223 
1 1 1  -25   -8   19 o   84.380   8.2178   84.904   15.695   0.0000   0.0000   84.904   15.695  ?   ?    84.380   8.2178 0.000000 8.217804 
1 1 1  -25   -8   20 o   92.697   8.5196  103.124   17.902   0.0000   0.0000  103.124   17.902  ?   ?    92.697   8.5196 0.000000 8.519576 
1 1 1  -25   -8   21 f   67.089   9.3934   55.286   14.051   0.0000   0.0000   55.286   14.051  ?   ?    67.089   9.3934 0.000000 9.393358 
1 1 1  -25   -8   22 o   52.085   10.567   34.583   12.186   0.0000   0.0000   34.583   12.186  ?   ?    52.085   10.567 0.000000 10.56741 
1 1 1  -25   -8   23 o   82.727   18.816  103.705   34.876   0.0000   0.0000  103.705   34.876  ?   ?    82.727   18.816 0.000000 18.81604 
1 1 1  -25   -8   24 o   71.588   9.1069   63.979   14.608   0.0000   0.0000   63.979   14.608  ?   ?    71.588   9.1069 0.000000 9.106948 
1 1 1  -25   -8   25 o   36.412   16.075   6.6141   26.280   0.0000   0.0000   6.6141   26.280  ?   ?    36.412   16.075 0.000000 16.07470 
1 1 1  -25   -8   26 o   31.734   14.801  -7.8425   26.424   0.0000   0.0000  -7.8425   26.424  ?   ?    31.734   14.801 0.000000 14.80137 
1 1 1  -25   -8   27 o   34.036   11.340   15.548   10.363   0.0000   0.0000   15.548   10.363  ?   ?    34.036   11.340 0.000000 11.34024 
1 1 1  -25   -8   28 o   14.800   7.1804 -11.3538   7.6081   0.0000   0.0000 -11.3538   7.6081  ?   ?    14.800   7.1804 0.000000 7.180413 
1 1 1  -25   -7    1 o  190.646   7.9572  418.970   34.700  409.480   48.911  428.586   49.237  187.910   11.408  192.296   11.218 -4.385498 15.99958 
1 1 1  -25   -7    2 o  209.290   11.598  508.166   55.427  508.166   55.427   0.0000   0.0000  209.290   11.598  ?   ?  0.000000 11.59774 
1 1 1  -25   -7    3 o   52.830   9.4192   33.154   10.989   25.185   14.854   42.789   16.333   46.078   13.316   59.691   12.344 -13.61369 18.15711 
1 1 1  -25   -7    4 o  247.742   12.406  713.827   70.234   0.0000   0.0000  713.827   70.234  ?   ?   247.742   12.406 0.000000 12.40596 
1 1 1  -25   -7    5 o  344.769   10.224  1375.87   80.720  1299.95  114.052  1452.06  114.259  333.259   14.967  352.630   14.163 -19.37070 20.60580 
1 1 1  -25   -7    6 o  220.516   8.3935  561.783   42.353  567.625   59.664  555.849   60.132  220.812   11.830  218.439   12.055 2.373489 16.88982 
1 1 1  -25   -7    7 o  213.965   8.3489  529.140   40.873  547.105   57.542  510.845   58.068  216.739   11.624  209.257   12.157 7.482483 16.81974 
1 1 1  -25   -7    8 o   39.699   10.882   18.865   10.197   29.401   12.796   0.5354   16.877   49.338   11.523   31.497   13.388 17.84042 17.66389 
1 1 1  -25   -7    9 o  298.439   9.6173  1032.46   65.712  997.076   92.396  1068.67   93.473  291.520   13.865  301.987   13.536 -10.46689 19.37752 
1 1 1  -25   -7   10 o  203.193   12.156  483.341   56.364   0.0000   0.0000  483.341   56.364  ?   ?   203.193   12.156 0.000000 12.15589 
1 1 1  -25   -7   11 o  167.712   11.926  330.093   45.552   0.0000   0.0000  330.093   45.552  ?   ?   167.712   11.926 0.000000 11.92584 
1 1 1  -25   -7   12 o  213.341   8.6354  528.184   42.146  546.280   59.707  510.213   59.500  215.699   12.124  208.270   12.520 7.428604 17.42790 
1 1 1  -25   -7   13 o  113.434   8.4196  150.007   21.738  145.738   29.746  154.900   31.847  110.881   11.888  114.199   12.362 -3.318794 17.15022 
1 1 1  -25   -7   14 o   41.297   12.015   20.514   12.056   24.893   15.631   14.084   18.943   45.537   13.790   39.731   15.086 5.806309 20.43924 
1 1 1  -25   -7   15 o   68.845   11.811   57.465   17.969   64.563   28.428   52.743   23.190   71.280   17.523   64.812   15.762 6.468552 23.56879 
1 1 1  -25   -7   16 o  150.136   9.0531  265.017   31.014  337.361   44.447  196.369   43.297  168.151   11.601  126.206   15.276 41.94546 19.18162 
1 1 1  -25   -7   17 o  104.613   14.585  136.191   34.028  136.191   34.028   0.0000   0.0000  104.613   14.585  ?   ?  0.000000 14.58512 
1 1 1  -25   -7   18 o  161.971   13.161  322.355   48.447  322.355   48.447   0.0000   0.0000  161.971   13.161  ?   ?  0.000000 13.16082 
1 1 1  -25   -7   19 o  112.446   7.8619  149.655   20.138   0.0000   0.0000  149.655   20.138  ?   ?   112.446   7.8619 0.000000 7.861872 
1 1 1  -25   -7   20 o   85.980   8.3971   88.603   16.340   0.0000   0.0000   88.603   16.340  ?   ?    85.980   8.3971 0.000000 8.397137 
1 1 1  -25   -7   21 o  132.693   8.0979  210.487   24.516   0.0000   0.0000  210.487   24.516  ?   ?   132.693   8.0979 0.000000 8.097882 
1 1 1  -25   -7   22 o   46.930   18.848   26.039   30.960   0.0000   0.0000   26.039   30.960  ?   ?    46.930   18.848 0.000000 18.84779 
1 1 1  -25   -7   23 o   62.445   11.753   50.765   16.208   0.0000   0.0000   50.765   16.208  ?   ?    62.445   11.753 0.000000 11.75338 
1 1 1  -25   -7   24 o   42.504   11.304   23.857   11.204   0.0000   0.0000   23.857   11.204  ?   ?    42.504   11.304 0.000000 11.30384 
1 1 1  -25   -7   25 o   29.253   10.520   9.8840   8.9932   0.0000   0.0000   9.8840   8.9932  ?   ?    29.253   10.520 0.000000 10.51979 
1 1 1  -25   -7   27 o   55.736   19.964   58.556   32.354   0.0000   0.0000   58.556   32.354  ?   ?    55.736   19.964 0.000000 19.96436 
1 1 1  -25   -7   28 o   73.668   8.5301   68.750   14.140   0.0000   0.0000   68.750   14.140  ?   ?    73.668   8.5301 0.000000 8.530137 
1 1 1  -25   -6    1 o  328.446   14.053  1253.54  105.567  1253.54  105.567   0.0000   0.0000  328.446   14.053  ?   ?  0.000000 14.05305 
1 1 1  -25   -6    2 o  361.297   10.455  1508.29   86.505  1468.59  122.338  1547.98  122.334  354.982   15.068  364.624   14.665 -9.642181 21.02628 
1 1 1  -25   -6    3 o  499.396   18.695  2933.93  213.647   0.0000   0.0000  2933.93  213.647  ?   ?   499.396   18.695 0.000000 18.69474 
1 1 1  -25   -6    4 o  299.603   9.4686  1037.02   64.951  1027.20   91.788  1046.87   91.922  296.974   13.518  299.848   13.407 -2.874115 19.03870 
1 1 1  -25   -6    5 o  102.898   7.6947  122.630   18.019  116.825   25.069  128.836   25.919   99.842   11.143  104.948   10.933 -5.105743 15.61064 
1 1 1  -25   -6    6 o  170.725   7.9057  336.658   30.857  327.351   43.366  346.203   43.916  167.664   11.349  172.487   11.166 -4.823380 15.92155 
1 1 1  -25   -6    7 o   95.748   8.0537  106.463   17.514  111.790   23.690  100.040   26.009   97.649   10.761   91.897   12.684 5.752823 16.63356 
1 1 1  -25   -6    8 f  222.402   8.5333  571.930   43.426  567.089   60.913  576.933   61.927  220.493   12.097  222.374   12.194 -1.880081 17.17681 
1 1 1  -25   -6    9 o  132.059   7.9946  201.999   24.089  183.307   33.117  223.002   35.105  125.019   11.691  138.118   11.183 -13.09886 16.17794 
1 1 1  -25   -6   10 f   54.428   15.164   35.911   19.621   0.0000   0.0000   35.911   19.621  ?   ?    54.428   15.164 0.000000 15.16384 
1 1 1  -25   -6   11 o   74.942   14.163   68.067   23.440   0.0000   0.0000   68.067   23.440  ?   ?    74.942   14.163 0.000000 14.16277 
1 1 1  -25   -6   12 o  242.622   12.928  692.401   71.644   0.0000   0.0000  692.401   71.644  ?   ?   242.622   12.928 0.000000 12.92760 
1 1 1  -25   -6   13 o  145.443   8.3660  245.992   27.776  253.027   38.982  238.738   39.588  146.527   11.702  142.110   12.272 4.416992 16.95705 
1 1 1  -25   -6   14 o   77.183   9.6848   70.500   16.760   48.193   23.220   94.761   24.216   62.200   16.145   88.943   12.197 -26.74340 20.23465 
1 1 1  -25   -6   15 o   80.986   10.211   78.031   18.537   87.890   27.506   69.827   25.092   84.502   14.735   74.989   15.119 9.513161 21.11112 
1 1 1  -25   -6   16 o  125.692   9.1299  186.006   26.128  222.768   38.465  154.514   35.601  136.124   12.464  112.422   14.125 23.70204 18.83803 
1 1 1  -25   -6   17 o   79.574   11.233   76.800   19.922  102.268   29.142   54.458   27.295   90.531   14.534   64.580   17.844 25.95053 23.01414 
1 1 1  -25   -6   18 o   39.185   16.581   6.0799   25.693   6.0799   25.693   0.0000   0.0000   39.185   16.581  ?   ?  0.000000 16.58076 
1 1 1  -25   -6   19 o   46.018   12.551   26.829   13.604   0.0000   0.0000   26.829   13.604  ?   ?    46.018   12.551 0.000000 12.55086 
1 1 1  -25   -6   20 o   75.447   8.5492   68.431   14.526   0.0000   0.0000   68.431   14.526  ?   ?    75.447   8.5492 0.000000 8.549157 
1 1 1  -25   -6   21 o   63.750   9.1394   49.693   12.975   0.0000   0.0000   49.693   12.975  ?   ?    63.750   9.1394 0.000000 9.139359 
1 1 1  -25   -6   22 o  139.907   9.9584  240.422   31.731   0.0000   0.0000  240.422   31.731  ?   ?   139.907   9.9584 0.000000 9.958385 
1 1 1  -25   -6   23 o   50.001   10.854   32.244   12.084   0.0000   0.0000   32.244   12.084  ?   ?    50.001   10.854 0.000000 10.85430 
1 1 1  -25   -6   24 o   34.135   11.325   14.608   10.337   0.0000   0.0000   14.608   10.337  ?   ?    34.135   11.325 0.000000 11.32485 
1 1 1  -25   -6   25 o   69.056   9.0570   59.597   13.993   0.0000   0.0000   59.597   13.993  ?   ?    69.056   9.0570 0.000000 9.056952 
1 1 1  -25   -6   26 o   39.529   11.952   21.263   11.748   0.0000   0.0000   21.263   11.748  ?   ?    39.529   11.952 0.000000 11.95218 
1 1 1  -25   -6   27 o   52.625   17.525   46.004   24.751   0.0000   0.0000   46.004   24.751  ?   ?    52.625   17.525 0.000000 17.52539 
1 1 1  -25   -6   28 o   44.901   17.487   32.214   25.907   0.0000   0.0000   32.214   25.907  ?   ?    44.901   17.487 0.000000 17.48691 
1 1 1  -25   -5    1 o  537.415   13.774  3350.00  169.552  3114.97  239.871  3584.69  239.695  514.607   20.373  553.052   18.934 -38.44470 27.81286 
1 1 1  -25   -5    2 f  303.007   13.490  1066.84   93.467   0.0000   0.0000  1066.84   93.467  ?   ?   303.007   13.490 0.000000 13.48956 
1 1 1  -25   -5    3 o  287.020   9.2599  950.887   60.848  941.644   86.055  960.130   86.049  284.591   13.226  287.417   13.094 -2.825775 18.61174 
1 1 1  -25   -5    4 o   90.483   7.6405   94.919   15.700   84.755   22.231  105.033   22.176   84.767   11.756   94.789   10.375 -10.02148 15.67963 
1 1 1  -25   -5    5 o  215.308   8.2940  535.106   40.861  518.002   57.814  552.176   57.758  211.025   12.000  217.999   11.599 -6.973801 16.68984 
1 1 1  -25   -5    6 o  226.476   8.4642  592.375   43.867  596.661   62.085  588.101   61.991  226.439   12.003  224.784   12.074 1.654678 17.02520 
1 1 1  -25   -5    7 o  169.499   8.0096  331.988   31.035  292.134   43.177  374.587   44.639  158.160   11.998  179.473   10.901 -21.31310 16.21062 
1 1 1  -25   -5    8 o   70.161   9.1064   57.808   14.301   42.526   18.886   78.349   21.896   59.180   14.119   81.245   12.127 -22.06489 18.61237 
1 1 1  -25   -5    9 o  287.332   9.4736  956.278   62.317  959.692   87.869  952.822   88.392  286.352   13.423  285.265   13.555 1.087128 19.07668 
1 1 1  -25   -5   10 o  182.147   8.2958  384.067   34.549  351.392   48.486  417.771   49.243  173.182   12.293  189.177   11.408 -15.99504 16.77033 
1 1 1  -25   -5   11 o  228.060   12.575  609.842   65.489   0.0000   0.0000  609.842   65.489  ?   ?   228.060   12.575 0.000000 12.57485 
1 1 1  -25   -5   12 o  154.150   11.904  279.209   41.740   0.0000   0.0000  279.209   41.740  ?   ?   154.150   11.904 0.000000 11.90381 
1 1 1  -25   -5   13 o  172.792   12.113  351.782   47.679   0.0000   0.0000  351.782   47.679  ?   ?   172.792   12.113 0.000000 12.11335 
1 1 1  -25   -5   14 f   39.782   12.177   18.726   12.143   3.0666   15.892   40.696   18.824   31.625   13.189   57.418   14.344 -25.79315 19.48547 
1 1 1  -25   -5   15 o  249.886   9.2144  729.922   52.694  717.495   73.866  742.800   75.193  245.270   13.186  249.566   13.190 -4.295349 18.65025 
1 1 1  -25   -5   16 o  143.221   8.8598  240.822   28.947  250.640   42.274  232.154   39.719  144.242   12.921  138.945   12.607 5.296494 18.05244 
1 1 1  -25   -5   17 o   25.741   11.220  -1.5385   12.440 -16.4377   24.843   3.4479   14.372   31.632   14.615   30.164   12.558 1.468885 19.26871 
1 1 1  -25   -5   18 o   49.302   18.110   27.740   26.847   27.740   26.847   0.0000   0.0000   49.302   18.110  ?   ?  0.000000 18.10989 
1 1 1  -25   -5   19 f   33.960   11.647   13.134   10.934   32.140   22.559   7.2979   12.501   50.314   16.731   30.612   12.080 19.70195 20.63593 
1 1 1  -25   -5   20 o   63.991   12.087   51.651   17.081   0.0000   0.0000   51.651   17.081  ?   ?    63.991   12.087 0.000000 12.08683 
1 1 1  -25   -5   22 o   66.704   8.7572   54.343   13.068   0.0000   0.0000   54.343   13.068  ?   ?    66.704   8.7572 0.000000 8.757160 
1 1 1  -25   -5   23 f  153.656   8.1545  284.828   28.621   0.0000   0.0000  284.828   28.621  ?   ?   153.656   8.1545 0.000000 8.154501 
1 1 1  -25   -5   24 o   79.165   8.7471   77.065   15.610   0.0000   0.0000   77.065   15.610  ?   ?    79.165   8.7471 0.000000 8.747106 
1 1 1  -25   -5   25 o   32.760   11.362   13.148   10.417   0.0000   0.0000   13.148   10.417  ?   ?    32.760   11.362 0.000000 11.36242 
1 1 1  -25   -5   26 o   78.223   8.2140   75.736   14.510   0.0000   0.0000   75.736   14.510  ?   ?    78.223   8.2140 0.000000 8.214014 
1 1 1  -25   -5   27 o   87.411   8.1578   94.963   16.158   0.0000   0.0000   94.963   16.158  ?   ?    87.411   8.1578 0.000000 8.157845 
1 1 1  -25   -5   28 o   67.219   18.189   75.015   28.704   0.0000   0.0000   75.015   28.704  ?   ?    67.219   18.189 0.000000 18.18892 
1 1 1  -25   -4    1 o  222.479   8.2860  570.411   42.186  543.602   59.559  597.405   59.763  216.527   12.046  227.129   11.515 -10.60233 16.66481 
1 1 1  -25   -4    2 o  312.845   9.6119  1129.49   68.853  1187.12   97.651  1072.52   97.098  319.737   13.352  303.692   13.984 16.04425 19.33481 
1 1 1  -25   -4    3 o  174.669   7.8528  351.881   31.364  355.020   44.285  348.722   44.425  174.911   11.102  173.319   11.242 1.591553 15.79942 
1 1 1  -25   -4    4 o  141.088   7.5955  229.799   24.476  241.540   34.727  218.211   34.503  144.187   10.580  136.915   11.087 7.271652 15.32521 
1 1 1  -25   -4    5 o  270.127   9.0436  842.739   55.924  852.229   79.198  833.302   78.979  270.627   12.802  267.563   12.914 3.063782 18.18425 
1 1 1  -25   -4    6 o  155.396   7.7980  278.905   27.691  289.419   38.977  268.190   39.346  157.757   10.844  151.718   11.396 6.039413 15.73067 
1 1 1  -25   -4    7 f  201.000   8.3241  466.761   38.273  416.236   53.673  519.029   54.591  188.850   12.467  211.288   11.312 -22.43839 16.83432 
1 1 1  -25   -4    8 o  261.583   9.1085  791.433   54.537  857.669   77.152  725.282   77.102  271.281   12.439  249.030   13.557 22.25125 18.39880 
1 1 1  -25   -4    9 o  108.551   8.6889  136.961   21.442  174.259   31.232  103.710   29.489  122.001   11.295   93.150   14.263 28.85110 18.19375 
1 1 1  -25   -4   10 o  340.870   10.359  1349.09   80.853  1366.51  114.172  1331.56  114.515  340.902   14.643  336.366   14.888 4.536407 20.88239 
1 1 1  -25   -4   11 o   43.049   11.877   22.278   12.102   19.623   16.001   25.826   18.497   42.033   14.093   47.221   15.114 -5.187313 20.66534 
1 1 1  -25   -4   12 o  101.861   12.544  123.146   28.675   0.0000   0.0000  123.146   28.675  ?   ?   101.861   12.544 0.000000 12.54446 
1 1 1  -25   -4   13 o  160.152   11.999  302.178   43.734   0.0000   0.0000  302.178   43.734  ?   ?   160.152   11.999 0.000000 11.99930 
1 1 1  -25   -4   14 o  236.687   9.0258  652.507   48.884  647.444   68.756  657.683   69.514  233.855   12.875  235.679   12.916 -1.823303 18.23676 
1 1 1  -25   -4   15 o   56.490   11.341   38.842   14.176   9.4563   19.662   70.658   20.459   37.606   15.048   76.478   12.069 -38.87253 19.29030 
1 1 1  -25   -4   16 o  104.657   8.7064  128.854   20.700  137.966   28.906  119.264   29.655  107.137   11.974   98.939   13.421 8.198677 17.98566 
1 1 1  -25   -4   17 o   80.401   10.942   78.076   19.646   91.801   32.008   69.780   24.885   84.527   17.106   74.299   15.125 10.22726 22.83359 
1 1 1  -25   -4   18 o  142.998   9.1941  242.470   29.980  282.336   44.741  209.984   40.388  151.924   12.970  130.402   13.716 21.52173 18.87714 
1 1 1  -25   -4   19 o   72.274   18.315   70.679   30.377   70.679   30.377   0.0000   0.0000   72.274   18.315  ?   ?  0.000000 18.31468 
1 1 1  -25   -4   21 o   43.939   10.547   24.378   10.488   0.0000   0.0000   24.378   10.488  ?   ?    43.939   10.547 0.000000 10.54659 
1 1 1  -25   -4   22 o   73.298   8.5035   65.192   14.024   0.0000   0.0000   65.192   14.024  ?   ?    73.298   8.5035 0.000000 8.503515 
1 1 1  -25   -4   23 o   47.922   11.642   29.941   12.662   0.0000   0.0000   29.941   12.662  ?   ?    47.922   11.642 0.000000 11.64248 
1 1 1  -25   -4   24 o  102.029   8.1913  126.323   18.998   0.0000   0.0000  126.323   18.998  ?   ?   102.029   8.1913 0.000000 8.191253 
1 1 1  -25   -4   25 o   87.987   7.9842   94.371   15.929   0.0000   0.0000   94.371   15.929  ?   ?    87.987   7.9842 0.000000 7.984222 
1 1 1  -25   -4   26 o  106.824   7.8040  139.539   18.979   0.0000   0.0000  139.539   18.979  ?   ?   106.824   7.8040 0.000000 7.803962 
1 1 1  -25   -4   27 o   26.132   9.7607   7.3404   7.8578   0.0000   0.0000   7.3404   7.8578  ?   ?    26.132   9.7607 0.000000 9.760717 
1 1 1  -25   -3    2 o  228.426   8.3977  601.541   43.900  567.873   62.158  635.049   62.010  221.196   12.307  234.110   11.590 -12.91415 16.90522 
1 1 1  -25   -3    3 o  104.977   7.5901  127.461   18.142  139.561   25.469  114.996   25.850  109.484   10.267   99.056   11.603 10.42838 15.49366 
1 1 1  -25   -3    4 o  107.685   7.6355  134.145   18.727  135.182   26.199  133.061   26.778  107.621   10.763  106.703   11.110 0.9184113 15.46851 
1 1 1  -25   -3    5 o  258.995   8.9412  774.572   53.007  714.161   74.744  835.696   75.184  247.589   13.217  268.175   12.262 -20.58624 18.02879 
1 1 1  -25   -3    6 o  105.425   7.9254  128.771   19.014  129.342   26.010  128.115   27.865  105.154   10.950  104.470   11.844 0.6833267 16.13001 
1 1 1  -25   -3    7 o  251.281   8.9470  729.749   51.457  748.790   72.893  710.836   72.649  253.532   12.581  246.912   12.879 6.619766 18.00429 
1 1 1  -25   -3    8 o  105.236   8.6466  128.665   20.676  100.998   29.962  153.818   28.568   91.869   14.724  114.690   11.000 -22.82190 18.37922 
1 1 1  -25   -3    9 o  247.356   8.9770  707.923   50.820  720.898   71.886  694.959   71.855  248.478   12.662  243.871   12.899 4.606903 18.07462 
1 1 1  -25   -3   10 o  119.859   8.1722  166.636   22.320  189.501   32.188  145.458   30.978  127.241   11.147  111.063   12.377 16.17823 16.65709 
1 1 1  -25   -3   11 o  149.244   8.0728  258.052   27.517  273.392   39.008  242.859   38.822  152.891   11.207  143.875   11.876 9.016647 16.32940 
1 1 1  -25   -3   12 f  177.344   12.062  369.081   48.748   0.0000   0.0000  369.081   48.748  ?   ?   177.344   12.062 0.000000 12.06235 
1 1 1  -25   -3   13 o   96.839   12.989  112.092   28.108   0.0000   0.0000  112.092   28.108  ?   ?    96.839   12.989 0.000000 12.98862 
1 1 1  -25   -3   14 o   38.582   14.467   13.709   17.296   0.0000   0.0000   13.709   17.296  ?   ?    38.582   14.467 0.000000 14.46676 
1 1 1  -25   -3   15 o   76.126   9.2473   68.584   15.807   97.268   21.663   35.917   23.118   90.440   10.653   54.186   16.839 36.25362 19.92548 
1 1 1  -25   -3   16 o  107.007   8.5702  134.563   20.848  134.365   28.739  134.783   30.288  105.673   12.080  105.549   12.777 0.1240158 17.58394 
1 1 1  -25   -3   17 o  214.184   9.1850  540.362   44.994  547.495   64.874  533.751   62.457  212.428   13.390  210.037   13.036 2.390106 18.68737 
1 1 1  -25   -3   18 o  107.229   9.5610  137.087   23.256  123.414   35.773  147.097   30.607   98.117   16.489  109.719   12.385 -11.60220 20.62155 
1 1 1  -25   -3   19 f  148.329   9.2153  262.007   31.181  311.710   46.184  220.376   42.268  159.180   12.763  132.698   14.111 26.48163 19.02648 
1 1 1  -25   -3   20 o  100.636   8.1076  120.430   18.546  103.745   34.508  127.207   21.993   87.673   17.778  102.802   9.4372 -15.12919 20.12794 
1 1 1  -25   -3   21 o   50.092   12.119   32.221   13.764   0.0000   0.0000   32.221   13.764  ?   ?    50.092   12.119 0.000000 12.11915 
1 1 1  -25   -3   22 o   49.872   10.524   31.483   11.653   0.0000   0.0000   31.483   11.653  ?   ?    49.872   10.524 0.000000 10.52370 
1 1 1  -25   -3   23 o  121.288   7.9012  176.774   21.849   0.0000   0.0000  176.774   21.849  ?   ?   121.288   7.9012 0.000000 7.901220 
1 1 1  -25   -3   24 o  120.064   8.1378  174.307   22.266   0.0000   0.0000  174.307   22.266  ?   ?   120.064   8.1378 0.000000 8.137818 
1 1 1  -25   -3   25 o   66.348   8.7823   54.555   13.030   0.0000   0.0000   54.555   13.030  ?   ?    66.348   8.7823 0.000000 8.782325 
1 1 1  -25   -3   26 o   35.541   10.676   16.510   9.3959   0.0000   0.0000   16.510   9.3959  ?   ?    35.541   10.676 0.000000 10.67622 
1 1 1  -25   -3   27 o   32.334   11.118   13.179   9.9646   0.0000   0.0000   13.179   9.9646  ?   ?    32.334   11.118 0.000000 11.11784 
1 1 1  -25   -2    1 o  140.187   10.731  228.073   34.226  228.073   34.226   0.0000   0.0000  140.187   10.731  ?   ?  0.000000 10.73141 
1 1 1  -25   -2    2 o  177.223   7.8226  362.078   31.703  338.477   44.881  385.581   44.788  170.754   11.533  182.441   10.757 -11.68692 15.77088 
1 1 1  -25   -2    3 o  335.401   10.018  1299.29   76.940  1270.85  109.076  1327.44  108.546  330.362   14.437  337.790   14.048 -7.427673 20.14418 
1 1 1  -25   -2    4 o  233.455   8.5351  628.813   45.601  586.659   64.481  670.991   64.499  224.618   12.573  240.480   11.735 -15.86211 17.19837 
1 1 1  -25   -2    5 o  236.713   8.6227  646.776   46.713  569.707   66.001  724.132   66.124  221.121   13.079  249.803   11.578 -28.68216 17.46747 
1 1 1  -25   -2    6 f  201.383   8.2359  468.200   37.942  419.631   53.482  517.414   53.835  189.767   12.361  211.103   11.164 -21.33655 16.65632 
1 1 1  -25   -2    7 o  151.889   7.9829  266.610   27.699  272.551   38.906  260.504   39.443  152.987   11.170  149.456   11.603 3.530670 16.10611 
1 1 1  -25   -2    8 o  178.820   8.2184  369.568   33.600  419.807   48.153  321.894   46.907  189.987   11.104  165.960   12.419 24.02711 16.65981 
1 1 1  -25   -2    9 f  247.251   8.9868  707.273   50.853  738.927   72.081  675.905   71.755  251.640   12.535  240.457   13.066 11.18272 18.10650 
1 1 1  -25   -2   10 o  126.230   8.4570  184.876   24.331  203.103   35.186  168.173   33.683  131.612   11.787  119.495   12.480 12.11655 17.16583 
1 1 1  -25   -2   11 o  119.791   8.2468  166.575   22.509  159.875   31.226  173.823   32.475  116.564   11.850  121.603   11.798 -5.039101 16.72162 
1 1 1  -25   -2   12 o  182.314   8.4351  385.420   35.158  375.618   49.374  395.503   50.077  178.887   12.111  183.634   11.961 -4.746262 17.02161 
1 1 1  -25   -2   13 o  211.820   12.544  528.456   60.640   0.0000   0.0000  528.456   60.640  ?   ?   211.820   12.544 0.000000 12.54426 
1 1 1  -25   -2   14 o  144.203   12.111  246.277   39.668   0.0000   0.0000  246.277   39.668  ?   ?   144.203   12.111 0.000000 12.11146 
1 1 1  -25   -2   15 o  112.657   12.583  152.123   31.943   0.0000   0.0000  152.123   31.943  ?   ?   112.657   12.583 0.000000 12.58318 
1 1 1  -25   -2   16 o  166.111   8.5237  323.090   32.350  279.879   45.077  368.979   46.453  152.429   13.025  176.014   11.577 -23.58479 17.42591 
1 1 1  -25   -2   17 o   56.931   11.098   39.732   13.963   34.799   19.438   44.993   20.072   52.567   15.245   59.587   14.769 -7.019218 21.22544 
1 1 1  -25   -2   18 o   99.365   9.8322  118.103   22.104  120.055   34.568  116.753   28.749   96.984   16.113   97.195   13.247 -0.2112732 20.85942 
1 1 1  -25   -2   19 o  156.189   13.345  301.912   47.325  301.912   47.325   0.0000   0.0000  156.189   13.345  ?   ?  0.000000 13.34499 
1 1 1  -25   -2   20 o   87.044   10.101   92.060   19.782   97.539   29.870   87.779   26.402   86.447   15.648   82.637   14.463 3.809967 21.30856 
1 1 1  -25   -2   21 o   35.597   11.843   15.226   11.303   0.0000   0.0000   15.226   11.303  ?   ?    35.597   11.843 0.000000 11.84313 
1 1 1  -25   -2   22 o   58.968   12.148   44.797   15.875   0.0000   0.0000   44.797   15.875  ?   ?    58.968   12.148 0.000000 12.14798 
1 1 1  -25   -2   23 o   82.641   8.3139   82.745   15.537   0.0000   0.0000   82.745   15.537  ?   ?    82.641   8.3139 0.000000 8.313915 
1 1 1  -25   -2   24 o   34.700   11.255   15.034   10.235   0.0000   0.0000   15.034   10.235  ?   ?    34.700   11.255 0.000000 11.25527 
1 1 1  -25   -2   25 o   43.967   10.965   25.319   11.014   0.0000   0.0000   25.319   11.014  ?   ?    43.967   10.965 0.000000 10.96508 
1 1 1  -25   -2   26 o   38.496   10.727   19.511   9.8174   0.0000   0.0000   19.511   9.8174  ?   ?    38.496   10.727 0.000000 10.72653 
1 1 1  -25   -2   27 o   21.106   9.0121   1.0188   7.7101   0.0000   0.0000   1.0188   7.7101  ?   ?    21.106   9.0121 0.000000 9.012091 
1 1 1  -25   -1    1 o  126.574   10.692  186.150   30.735  186.150   30.735   0.0000   0.0000  126.574   10.692  ?   ?  0.000000 10.69226 
1 1 1  -25   -1    2 o   94.612   7.6082  103.631   16.363  111.069   22.974   95.973   23.310   97.563   10.434   90.423   11.506 7.140022 15.53187 
1 1 1  -25   -1    3 f  322.829   9.7965  1203.37   72.417  1247.71  102.859  1159.79  101.973  327.585   13.727  315.679   14.127 11.90543 19.69775 
1 1 1  -25   -1    4 o  318.678   9.7859  1173.11   71.407  1095.43  101.178  1250.20  100.791  306.539   14.439  327.882   13.438 -21.34348 19.72428 
1 1 1  -25   -1    5 o  256.134   8.8690  757.359   51.998  717.996   73.662  796.454   73.411  248.368   12.983  261.830   12.264 -13.46222 17.85956 
1 1 1  -25   -1    6 o  160.473   7.9218  297.376   29.052  297.816   41.179  296.940   40.994  159.983   11.301  159.754   11.266 0.2294312 15.95704 
1 1 1  -25   -1    7 o  179.620   8.1059  372.613   33.292  364.457   47.185  380.697   46.978  176.919   11.700  180.907   11.385 -3.988724 16.32524 
1 1 1  -25   -1    8 o  151.563   7.9904  265.559   27.664  268.562   39.159  262.568   39.088  151.773   11.337  150.035   11.451 1.738022 16.11353 
1 1 1  -25   -1    9 o   82.245   8.8608   79.018   16.443   99.535   24.259   61.580   22.365   91.835   11.795   71.396   14.164 20.43874 18.43225 
1 1 1  -25   -1   10 o  139.745   8.2470  226.266   26.302  238.410   37.360  214.331   37.037  142.749   11.514  135.160   12.080 7.589005 16.68867 
1 1 1  -25   -1   11 o  162.404   8.3538  305.585   30.997  322.414   44.015  289.027   43.659  166.009   11.639  156.969   12.229 9.040680 16.88293 
1 1 1  -25   -1   12 o  139.608   8.2533  226.229   26.297  207.562   36.767  245.777   37.625  132.704   12.223  144.729   11.433 -12.02531 16.73681 
1 1 1  -25   -1   13 o  199.713   8.6310  463.305   39.422  461.192   55.499  465.456   56.008  197.920   12.293  198.812   12.350 -0.8917999 17.42472 
1 1 1  -25   -1   14 o  168.168   12.154  334.548   46.541   0.0000   0.0000  334.548   46.541  ?   ?   168.168   12.154 0.000000 12.15440 
1 1 1  -25   -1   15 o  213.969   12.789  545.395   62.446   0.0000   0.0000  545.395   62.446  ?   ?   213.969   12.789 0.000000 12.78903 
1 1 1  -25   -1   16 f  152.042   12.218  276.948   42.228  276.948   42.228   0.0000   0.0000  152.042   12.218  ?   ?  0.000000 12.21821 
1 1 1  -25   -1   17 o   99.996   8.8304  118.188   20.035  106.597   28.051  130.259   28.625   93.056   13.547  103.614   12.290 -10.55845 18.29095 
1 1 1  -25   -1   18 o   80.106   13.648   80.179   24.166   80.179   24.166   0.0000   0.0000   80.106   13.648  ?   ?  0.000000 13.64814 
1 1 1  -25   -1   19 o  143.447   8.9802  244.550   29.383  244.174   42.735  244.887   40.465  140.314   13.450  141.137   12.640 -0.8226471 18.45749 
1 1 1  -25   -1   20 o   50.919   15.923   33.787   20.636   0.0000   0.0000   33.787   20.636  ?   ?    50.919   15.923 0.000000 15.92267 
1 1 1  -25   -1   21 o   58.284   9.8003   41.902   12.630   38.585   25.127   43.023   14.610   53.441   17.653   58.437   11.315 -4.996738 20.96823 
1 1 1  -25   -1   22 o  112.913   9.9687  156.100   25.539   0.0000   0.0000  156.100   25.539  ?   ?   112.913   9.9687 0.000000 9.968718 
1 1 1  -25   -1   23 o   98.772   10.243  120.775   22.858   0.0000   0.0000  120.775   22.858  ?   ?    98.772   10.243 0.000000 10.24347 
1 1 1  -25   -1   24 f   39.266   10.864   19.853   10.110   0.0000   0.0000   19.853   10.110  ?   ?    39.266   10.864 0.000000 10.86446 
1 1 1  -25   -1   25 o  107.192   7.8983  139.357   19.272   0.0000   0.0000  139.357   19.272  ?   ?   107.192   7.8983 0.000000 7.898272 
1 1 1  -25   -1   26 o   9.2898   4.7141 -18.8053   5.2005   0.0000   0.0000 -18.8053   5.2005  ?   ?    9.2898   4.7141 0.000000 4.714093 
1 1 1  -25   -1   27 o   36.487   10.663   17.465   9.4773   0.0000   0.0000   17.465   9.4773  ?   ?    36.487   10.663 0.000000 10.66294 
1 1 1  -25    0    1 o  115.536   10.708  155.321   28.039  155.321   28.039   0.0000   0.0000  115.536   10.708  ?   ?  0.000000 10.70817 
1 1 1  -25    0    2 o  379.999   10.807  1668.57   94.043  1526.07  133.317  1809.72  132.680  361.606   16.123  394.422   14.700 -32.81677 21.81809 
1 1 1  -25    0    3 o  146.094   7.7248  246.297   25.779  230.646   36.101  262.582   36.825  140.816   11.277  150.400   10.752 -9.584229 15.58124 
1 1 1  -25    0    4 o  281.348   9.2230  913.767   59.405  849.270   84.092  978.018   83.932  270.091   13.625  290.191   12.647 -20.10004 18.59032 
1 1 1  -25    0    5 o  151.677   7.8860  265.643   27.326  272.387   39.936  259.705   37.473  152.980   11.471  149.446   11.015 3.533859 15.90339 
1 1 1  -25    0    6 o  273.040   9.1652  861.172   57.286  888.086   81.554  834.957   80.486  276.236   12.914  267.752   13.153 8.483978 18.43302 
1 1 1  -25    0    7 o  181.809   8.1326  381.731   33.810  413.469   48.077  350.677   47.556  188.621   11.169  173.458   12.034 15.16313 16.41809 
1 1 1  -25    0    8 o  257.966   9.0183  769.307   53.250  787.758   75.640  751.178   74.978  259.957   12.731  253.768   12.931 6.188629 18.14649 
1 1 1  -25    0    9 o  283.254   9.4344  928.748   61.176  976.806   86.989  881.719   86.052  289.173   13.157  274.483   13.719 14.69019 19.00816 
1 1 1  -25    0   10 o   72.069   9.5628   61.138   15.410   59.895   22.625   62.214   21.046   70.262   14.527   71.916   13.254 -1.654808 19.66417 
1 1 1  -25    0   11 o   45.753   11.977   25.289   12.708   40.996   18.730   11.893   17.298   57.992   14.203   37.747   14.396 20.24524 20.22352 
1 1 1  -25    0   12 o   76.505   9.5208   68.923   16.338   70.661   23.014   67.158   23.197   76.485   13.625   74.395   14.118 2.090500 19.62046 
1 1 1  -25    0   13 o  120.165   8.3400  168.106   22.832  164.303   31.967  172.066   32.621  117.824   12.002  120.616   11.955 -2.791710 16.94020 
1 1 1  -25    0   14 o   96.738   12.774  112.263   27.637   0.0000   0.0000  112.263   27.637  ?   ?    96.738   12.774 0.000000 12.77417 
1 1 1  -25    0   16 o   80.213   13.673   79.229   24.242   0.0000   0.0000   79.229   24.242  ?   ?    80.213   13.673 0.000000 13.67297 
1 1 1  -25    0   17 o  140.472   12.251  238.200   39.058  238.200   39.058   0.0000   0.0000  140.472   12.251  ?   ?  0.000000 12.25142 
1 1 1  -25    0   18 o   95.329   8.9262  107.977   19.280  124.783   27.081   90.703   27.455  101.221   11.897   84.815   14.650 16.40635 18.87264 
1 1 1  -25    0   19 o  113.207   12.800  158.326   32.637   0.0000   0.0000  158.326   32.637  ?   ?   113.207   12.800 0.000000 12.80031 
1 1 1  -25    0   20 o   98.259   9.9573  116.874   22.120  151.617   32.554   87.076   30.149  109.981   13.174   80.810   16.822 29.17133 21.36658 
1 1 1  -25    0   21 o   80.349   11.290   80.300   20.223  135.318   32.142   44.250   26.018  102.671   14.022   56.694   17.900 45.97682 22.73831 
1 1 1  -25    0   22 o  104.335   9.9464  133.288   23.502   0.0000   0.0000  133.288   23.502  ?   ?   104.335   9.9464 0.000000 9.946383 
1 1 1  -25    0   23 o   44.324   12.081   25.536   12.608   0.0000   0.0000   25.536   12.608  ?   ?    44.324   12.081 0.000000 12.08056 
1 1 1  -25    0   24 o   91.602   10.004  104.180   20.666   0.0000   0.0000  104.180   20.666  ?   ?    91.602   10.004 0.000000 10.00388 
1 1 1  -25    0   25 o   84.335   8.3799   87.049   15.987   0.0000   0.0000   87.049   15.987  ?   ?    84.335   8.3799 0.000000 8.379877 
1 1 1  -25    0   26 o   59.718   9.4998   45.102   12.570   0.0000   0.0000   45.102   12.570  ?   ?    59.718   9.4998 0.000000 9.499834 
1 1 1  -25    0   27 f   52.633   10.007   35.634   11.633   0.0000   0.0000   35.634   11.633  ?   ?    52.633   10.007 0.000000 10.00710 
1 1 1  -25    1    1 o  417.527   16.396  2032.78  156.627  2032.78  156.627   0.0000   0.0000  417.527   16.396  ?   ?  0.000000 16.39563 
1 1 1  -25    1    2 o  151.937   7.7650  266.298   26.956  237.138   37.815  296.425   38.437  142.761   11.656  159.913   10.544 -17.15167 15.71723 
1 1 1  -25    1    3 o  133.949   7.7375  207.164   23.658  174.135   32.984  242.160   33.953  122.110   11.935  144.476   10.319 -22.36558 15.77783 
1 1 1  -25    1    4 o  125.390   7.9885  181.754   22.843  190.880   33.040  173.397   31.618  127.969   11.381  121.909   11.447 6.060661 16.14233 
1 1 1  -25    1    5 o   92.053   8.5020   98.472   17.739  109.993   25.796   88.137   24.432   96.748   11.880   86.275   12.736 10.47216 17.41643 
1 1 1  -25    1    6 o  167.112   8.1227  322.508   31.025  336.760   44.513  309.044   43.264  170.152   11.479  162.929   11.660 7.222870 16.36254 
1 1 1  -25    1    7 o  299.588   9.5986  1037.80   65.837  1000.25   93.548  1074.65   92.673  292.686   13.983  303.643   13.346 -10.95752 19.32958 
1 1 1  -25    1    8 o  181.901   8.1594  382.310   33.938  406.948   48.385  358.449   47.616  187.001   11.340  175.321   11.918 11.67984 16.45103 
1 1 1  -25    1    9 o  195.207   8.3795  440.630   37.411  391.410   53.350  488.250   52.476  182.874   12.807  204.811   11.219 -21.93631 17.02596 
1 1 1  -25    1   10 o   90.107   8.7208   94.675   17.789  101.119   25.916   88.934   24.462   92.345   12.568   86.467   12.721 5.878342 17.88210 
1 1 1  -25    1   11 o   32.158   11.536   10.248   10.807  -1.7446   16.574   19.118   14.254   30.143   13.046   40.980   13.282 -10.83704 18.61710 
1 1 1  -25    1   12 o  163.093   8.3015  308.570   30.936  302.569   44.335  314.264   43.187  160.410   12.147  163.681   11.584 -3.271286 16.78505 
1 1 1  -25    1   13 f  232.900   8.9415  630.704   47.651  640.933   67.636  620.622   67.144  233.112   12.704  229.318   12.823 3.794098 18.05117 
1 1 1  -25    1   14 o  103.071   8.5569  124.299   20.036  132.810   28.648  116.148   28.034  105.547   12.056   98.402   12.725 7.144859 17.52901 
1 1 1  -25    1   15 o   63.824   14.703   50.815   21.069   0.0000   0.0000   50.815   21.069  ?   ?    63.824   14.703 0.000000 14.70258 
1 1 1  -25    1   17 o   92.774   13.125  105.664   27.135   0.0000   0.0000  105.664   27.135  ?   ?    92.774   13.125 0.000000 13.12479 
1 1 1  -25    1   18 f   87.869   8.9346   91.904   17.747  111.188   24.724   71.407   25.490   95.638   11.508   74.665   15.403 20.97246 19.22766 
1 1 1  -25    1   19 o  108.618   8.8013  140.364   21.728  150.806   30.492  129.593   30.969  110.807   12.206  101.828   13.607 8.979309 18.27915 
1 1 1  -25    1   20 o  135.739   9.3535  220.915   28.928  257.347   43.382  191.746   38.817  143.396   13.350  123.137   13.999 20.25921 19.34465 
1 1 1  -25    1   21 o   25.630   11.311  -2.1615   13.002  -6.1183   19.921   0.7748   17.161   30.149   13.602   30.600   13.259 -0.4513397 18.99517 
1 1 1  -25    1   22 o   43.995   10.136   24.406   10.012 -10.2983   25.450   30.761   10.890   32.640   14.975   49.586   9.9269 -16.94617 17.96631 
1 1 1  -25    1   23 o   55.311   11.372   39.117   13.938   0.0000   0.0000   39.117   13.938  ?   ?    55.311   11.372 0.000000 11.37245 
1 1 1  -25    1   24 o   91.763   10.303  104.985   21.299   0.0000   0.0000  104.985   21.299  ?   ?    91.763   10.303 0.000000 10.30266 
1 1 1  -25    1   25 o   34.004   11.495   14.343   10.645   0.0000   0.0000   14.343   10.645  ?   ?    34.004   11.495 0.000000 11.49500 
1 1 1  -25    1   26 o   31.324   10.538   12.046   8.9466   0.0000   0.0000   12.046   8.9466  ?   ?    31.324   10.538 0.000000 10.53831 
1 1 1  -25    2    1 o  266.882   12.770  826.229   77.899  826.229   77.899   0.0000   0.0000  266.882   12.770  ?   ?  0.000000 12.76958 
1 1 1  -25    2    2 o  287.399   9.2832  952.919   61.082  870.754   86.692  1033.92   86.076  273.618   13.866  298.577   12.604 -24.95880 18.73842 
1 1 1  -25    2    3 o  187.649   8.0913  406.129   34.725  432.089   49.583  381.140   48.648  193.017   11.255  181.137   11.779 11.88075 16.29159 
1 1 1  -25    2    4 f  161.912   7.9490  302.555   29.415  337.226   41.926  268.944   41.279  170.489   10.782  151.955   11.946 18.53441 16.09232 
1 1 1  -25    2    5 o  326.426   9.9666  1231.49   74.494  1292.94  106.180  1171.94  104.540  333.179   13.932  316.996   14.423 16.18280 20.05363 
1 1 1  -25    2    6 o  135.754   8.1122  213.074   25.131  225.396   36.081  201.464   35.023  139.066   11.418  131.358   11.755 7.707855 16.38739 
1 1 1  -25    2    7 o  187.624   8.3604  406.669   35.869  428.944   51.819  386.180   49.700  191.968   11.833  182.077   11.974 9.891052 16.83382 
1 1 1  -25    2    8 o   94.718   8.2967  104.259   17.833  114.003   24.951   94.083   25.498   98.544   11.246   89.053   12.862 9.491081 17.08530 
1 1 1  -25    2    9 o  128.412   8.0060  190.940   23.451  212.021   33.206  169.966   33.122  134.799   10.837  120.299   12.178 14.49957 16.30172 
1 1 1  -25    2   10 o  230.378   8.7888  614.300   46.331  621.149   66.195  607.722   64.870  230.501   12.575  228.031   12.457 2.470291 17.70008 
1 1 1  -25    2   11 o  103.111   8.4312  123.740   19.755  137.513   28.833  111.554   27.122  107.980   11.842   96.965   12.491 11.01544 17.21234 
1 1 1  -25    2   12 o   66.386   10.428   52.473   15.348   81.383   23.877   32.117   20.035   82.325   13.090   51.735   15.601 30.58932 20.36491 
1 1 1  -25    2   13 o   98.558   8.8015  113.647   19.677  131.180   29.389   99.401   26.491  104.944   12.459   90.982   13.077 13.96175 18.06135 
1 1 1  -25    2   14 o  126.376   8.2393  186.301   23.740  194.745   33.771  178.051   33.379  128.143   11.622  122.327   12.060 5.816185 16.74857 
1 1 1  -25    2   16 o   80.389   13.033   79.195   23.196   0.0000   0.0000   79.195   23.196  ?   ?    80.389   13.033 0.000000 13.03263 
1 1 1  -25    2   17 o   25.306   11.013  -1.3408   11.945   0.0000   0.0000  -1.3408   11.945  ?   ?    25.306   11.013 0.000000 11.01266 
1 1 1  -25    2   18 o   52.658   14.940   35.412   18.866   0.0000   0.0000   35.412   18.866  ?   ?    52.658   14.940 0.000000 14.94010 
1 1 1  -25    2   19 o   18.537   8.3958  -3.9722   7.6777   2.9148   9.7720 -15.0810   12.411   25.308   10.429   20.270   9.6596 5.038460 14.21500 
1 1 1  -25    2   20 o  118.357   8.7218  167.222   23.498  161.617   32.776  173.150   33.707  113.820   12.782  117.931   12.666 -4.110405 17.99478 
1 1 1  -25    2   21 o   82.144   11.670   84.317   21.358   74.772   31.612   92.334   28.971   72.723   18.819   83.400   15.730 -10.67671 24.52684 
1 1 1  -25    2   22 o   36.264   13.317   14.632   14.516 -22.3189   24.027   35.869   18.216   28.667   13.598   51.816   14.673 -23.14829 20.00516 
1 1 1  -25    2   23 o   21.523   9.2664   0.0877   8.2765   0.0000   0.0000   0.0877   8.2765  ?   ?    21.523   9.2664 0.000000 9.266372 
1 1 1  -25    2   24 o   66.711   11.223   56.855   16.555   0.0000   0.0000   56.855   16.555  ?   ?    66.711   11.223 0.000000 11.22329 
1 1 1  -25    2   25 o   39.905   11.649   20.882   11.316   0.0000   0.0000   20.882   11.316  ?   ?    39.905   11.649 0.000000 11.64887 
1 1 1  -25    2   26 o   17.938   8.2145  -4.3615   7.6097   0.0000   0.0000  -4.3615   7.6097  ?   ?    17.938   8.2145 0.000000 8.214533 
1 1 1  -25    3    1 o  509.865   18.986  3048.88  221.523  3048.88  221.523   0.0000   0.0000  509.865   18.986  ?   ?  0.000000 18.98553 
1 1 1  -25    3    2 o  222.524   8.4353  570.972   42.953  553.318   61.332  587.965   60.173  218.318   12.304  225.205   11.695 -6.887009 16.97587 
1 1 1  -25    3    3 o  236.261   8.5978  643.846   46.490  711.171   66.622  579.948   64.904  247.661   11.768  223.368   12.728 24.29309 17.33452 
1 1 1  -25    3    4 o  295.913   9.4768  1011.09   64.205  997.057   91.417  1024.76   90.193  292.697   13.662  296.864   13.287 -4.166901 19.05740 
1 1 1  -25    3    5 o  229.426   8.6124  607.490   45.216  574.370   64.619  639.264   63.293  222.166   12.741  234.662   11.803 -12.49608 17.36835 
1 1 1  -25    3    6 o   47.409   11.845   27.064   12.836   30.797   19.014   23.939   17.400   51.006   15.156   45.790   14.659 5.216011 21.08530 
1 1 1  -25    3    7 o   88.759   8.7731   91.762   17.618   86.329   25.853   96.473   24.073   85.080   13.722   90.449   11.898 -5.369453 18.16193 
1 1 1  -25    3    8 o   81.082   9.0501   76.851   16.536   67.850   24.059   84.909   22.764   74.993   14.520   84.682   12.067 -9.689140 18.87951 
1 1 1  -25    3    9 o  278.900   9.3874  900.421   59.934  902.180   85.286  898.705   84.243  277.754   13.434  277.275   13.292 0.4788513 18.89839 
1 1 1  -25    3   10 o  222.814   8.7452  574.792   44.583  536.379   63.553  612.012   62.559  213.927   13.021  228.946   11.961 -15.01935 17.68053 
1 1 1  -25    3   11 o  233.294   8.9124  631.044   47.577  639.193   67.996  623.229   66.593  233.412   12.756  230.515   12.650 2.897552 17.96518 
1 1 1  -25    3   12 o   87.950   9.1049   90.673   18.092   98.430   27.182   84.503   24.242   90.544   13.508   83.900   13.026 6.643585 18.76583 
1 1 1  -25    3   13 o  117.420   8.3458  160.737   22.319  138.001   32.342  181.409   30.838  107.286   13.444  124.054   10.956 -16.76841 17.34331 
1 1 1  -25    3   14 o  160.543   8.3683  300.522   30.692  309.011   44.035  292.501   42.802  161.384   11.988  156.994   11.983 4.390198 16.95033 
1 1 1  -25    3   15 o   54.289   11.040   35.950   13.272   37.050   18.872   34.874   18.668   54.493   14.750   52.946   14.805 1.546841 20.89848 
1 1 1  -25    3   16 o   56.352   13.952   39.824   17.927   0.0000   0.0000   39.824   17.927  ?   ?    56.352   13.952 0.000000 13.95162 
1 1 1  -25    3   17 o  193.683   12.669  453.943   55.942   0.0000   0.0000  453.943   55.942  ?   ?   193.683   12.669 0.000000 12.66898 
1 1 1  -25    3   18 o   81.459   13.012   82.408   23.481   0.0000   0.0000   82.408   23.481  ?   ?    81.459   13.012 0.000000 13.01189 
1 1 1  -25    3   19 o  117.273   8.6626  163.473   23.124  133.308   33.044  192.424   32.372  102.650   14.441  125.732   11.353 -23.08253 18.36951 
1 1 1  -25    3   20 o   49.472   11.801   31.029   13.196   49.128   17.413   6.6122   20.226   62.171   12.649   35.529   14.853 26.64114 19.50880 
1 1 1  -25    3   21 o   42.445   13.091   22.896   14.002   8.5552   17.564   47.908   23.195   34.543   14.079   59.332   16.471 -24.78910 21.66794 
1 1 1  -25    3   22 o   47.757   14.370   30.026   17.011   34.533   28.626   27.566   21.150   51.223   18.719   46.396   16.185 4.826584 24.74561 
1 1 1  -25    3   23 o   57.065   9.4960   40.364   11.986   0.0000   0.0000   40.364   11.986  ?   ?    57.065   9.4960 0.000000 9.496044 
1 1 1  -25    3   24 o   37.738   11.786   18.231   11.309   0.0000   0.0000   18.231   11.309  ?   ?    37.738   11.786 0.000000 11.78558 
1 1 1  -25    3   25 o   89.064   9.9325   99.144   19.935   0.0000   0.0000   99.144   19.935  ?   ?    89.064   9.9325 0.000000 9.932479 
1 1 1  -25    3   26 o  102.516   9.9848  131.424   23.168   0.0000   0.0000  131.424   23.168  ?   ?   102.516   9.9848 0.000000 9.984774 
1 1 1  -25    4    1 o  160.523   11.304  299.117   41.333  299.117   41.333   0.0000   0.0000  160.523   11.304  ?   ?  0.000000 11.30430 
1 1 1  -25    4    2 o   85.055   8.0213   83.996   15.456   99.924   23.170   71.228   20.746   92.341   11.172   77.576   12.057 14.76540 16.43730 
1 1 1  -25    4    3 o  260.420   8.9605  782.506   53.414  755.896   76.147  808.283   74.946  255.001   13.070  263.886   12.424 -8.885071 18.03226 
1 1 1  -25    4    4 o  326.374   9.9792  1230.70   74.576  1305.03  106.407  1158.95  104.551  334.864   13.891  315.316   14.503 19.54758 20.08228 
1 1 1  -25    4    5 o  132.231   7.9015  202.064   23.843  196.417   34.387  207.293   33.088  129.732   11.687  133.452   10.911 -3.719589 15.98867 
1 1 1  -25    4    6 o   64.910   9.7281   49.712   14.030   58.278   21.975   43.817   18.230   69.515   14.268   60.227   13.534 9.287582 19.66596 
1 1 1  -25    4    7 o  303.277   9.7221  1063.98   67.505  1124.81   96.620  1005.97   94.353  310.488   13.608  293.418   14.068 17.07019 19.57237 
1 1 1  -25    4    8 o  254.462   9.0702  748.847   52.826  767.098   75.503  731.345   73.936  256.397   12.887  250.322   12.928 6.075348 18.25378 
1 1 1  -25    4    9 o  187.558   8.3424  406.856   35.780  370.234   50.697  443.201   50.504  177.895   12.511  195.049   11.344 -17.15410 16.88835 
1 1 1  -25    4   10 o  240.046   8.9422  667.536   49.122  654.789   70.120  679.820   68.837  236.359   12.991  241.042   12.500 -4.683594 18.02830 
1 1 1  -25    4   11 o  273.353   13.549  879.314   84.638  879.314   84.638   0.0000   0.0000  273.353   13.549  ?   ?  0.000000 13.54869 
1 1 1  -25    4   12 o  162.561   8.3536  306.967   31.026  326.076   44.579  289.015   43.208  166.498   11.755  156.572   12.133 9.925690 16.89323 
1 1 1  -25    4   13 o  112.930   8.5960  148.984   22.086  134.509   32.396  161.555   30.190  105.738   13.686  116.812   11.420 -11.07378 17.82429 
1 1 1  -25    4   14 o  173.631   12.349  358.639   48.834  358.639   48.834   0.0000   0.0000  173.631   12.349  ?   ?  0.000000 12.34931 
1 1 1  -25    4   15 o   95.925   8.6646  108.269   18.849  103.549   27.039  112.730   26.289   92.273   13.155   96.745   12.118 -4.472351 17.88585 
1 1 1  -25    4   16 o  168.502   12.098  340.800   46.421   0.0000   0.0000  340.800   46.421  ?   ?   168.502   12.098 0.000000 12.09793 
1 1 1  -25    4   17 o   25.820   11.303  -1.9740   12.746   0.0000   0.0000  -1.9740   12.746  ?   ?    25.820   11.303 0.000000 11.30330 
1 1 1  -25    4   18 o  108.582   12.587  144.728   30.752   0.0000   0.0000  144.728   30.752  ?   ?   108.582   12.587 0.000000 12.58707 
1 1 1  -25    4   19 f   35.967   14.278   10.532   17.561   0.0000   0.0000   10.532   17.561  ?   ?    35.967   14.278 0.000000 14.27789 
1 1 1  -25    4   20 o   63.307   10.726   49.635   15.011   69.544   20.401   26.132   22.166   74.348   12.407   46.320   16.532 28.02785 20.66977 
1 1 1  -25    4   21 o   43.374   14.396   23.685   16.705   18.067   25.598   27.853   22.047   43.068   17.192   46.970   16.514 -3.901932 23.83853 
1 1 1  -25    4   22 o   47.686   13.856   29.817   16.043 -12.9635   28.027   50.664   19.566   33.702   15.554   61.990   14.089 -28.28764 20.98598 
1 1 1  -25    4   23 o   49.241   14.200   32.464   16.908   23.492   28.867   37.149   20.862   45.717   18.254   51.987   15.969 -6.270412 24.25313 
1 1 1  -25    4   24 o   84.048   8.4938   86.022   16.141   0.0000   0.0000   86.022   16.141  ?   ?    84.048   8.4938 0.000000 8.493836 
1 1 1  -25    4   25 o  101.721   10.171  129.300   23.399   0.0000   0.0000  129.300   23.399  ?   ?   101.721   10.171 0.000000 10.17077 
1 1 1  -25    5    1 o   56.026   9.4662   37.161   11.725   65.125   18.214   17.371   15.322   74.310   11.026   40.356   13.789 33.95359 17.65557 
1 1 1  -25    5    2 o  159.665   7.8836  294.100   28.766  291.431   41.325  296.609   40.068  158.370   11.460  159.862   11.000 -1.492172 15.88528 
1 1 1  -25    5    3 o  210.358   8.3458  510.409   40.166  541.578   57.467  480.638   56.163  216.067   11.645  203.413   12.099 12.65410 16.79240 
1 1 1  -25    5    4 o  288.914   9.4043  963.803   62.204  1005.07   88.602  923.692   87.350  294.016   13.179  281.718   13.565 12.29776 18.91290 
1 1 1  -25    5    5 o   91.950   8.4273   98.238   17.567  107.795   26.345   90.587   23.572   95.671   12.296   87.623   12.054 8.047203 17.21875 
1 1 1  -25    5    6 o  386.712   11.043  1732.65   97.795  1933.44  139.100  1536.40  137.520  406.737   14.944  361.677   16.631 45.05908 22.35818 
1 1 1  -25    5    7 f  130.991   8.0983  198.567   24.200  255.845   35.540  149.055   33.043  148.310   10.521  112.466   13.059 35.84475 16.76992 
1 1 1  -25    5    8 o   24.266   10.159   1.1602   9.4843   11.576   16.258  -4.2133   11.677   36.945   13.988   23.930   10.632 13.01543 17.56997 
1 1 1  -25    5    9 o  197.961   8.4312  453.408   38.175  467.155   54.914  440.553   53.105  199.992   12.033  194.208   11.986 5.783707 16.98460 
1 1 1  -25    5   10 o  207.364   8.5849  498.088   40.722  491.686   58.246  504.209   56.955  204.844   12.462  207.602   12.019 -2.758255 17.31367 
1 1 1  -25    5   11 o  113.991   8.3765  151.187   21.736  126.107   31.128  175.056   30.367  102.766   13.542  122.092   10.966 -19.32580 17.42546 
1 1 1  -25    5   12 o  161.846   8.3173  304.430   30.756  345.303   44.194  266.045   42.828  171.424   11.309  149.928   12.577 21.49602 16.91352 
1 1 1  -25    5   13 o  170.164   12.506  343.662   48.443  343.662   48.443   0.0000   0.0000  170.164   12.506  ?   ?  0.000000 12.50575 
1 1 1  -25    5   14 o   88.612   9.1275   92.603   18.276  147.222   27.172   47.475   24.698  111.403   10.774   61.381   16.980 50.02174 20.10939 
1 1 1  -25    5   15 o  151.316   11.937  273.666   41.072   0.0000   0.0000  273.666   41.072  ?   ?   151.316   11.937 0.000000 11.93681 
1 1 1  -25    5   16 f   38.544   11.941   17.805   11.635   14.536   15.860   21.615   17.120   37.849   13.917   43.105   14.578 -5.255962 20.15420 
1 1 1  -25    5   17 o   63.559   14.068   51.082   19.956   0.0000   0.0000   51.082   19.956  ?   ?    63.559   14.068 0.000000 14.06819 
1 1 1  -25    5   18 o  150.435   12.585  276.882   43.003   0.0000   0.0000  276.882   43.003  ?   ?   150.435   12.585 0.000000 12.58480 
1 1 1  -25    5   19 o  143.347   12.919  254.420   41.998   0.0000   0.0000  254.420   41.998  ?   ?   143.347   12.919 0.000000 12.91875 
1 1 1  -25    5   20 o   38.547   13.990   16.634   15.951   23.975   24.893   11.521   20.777   45.906   17.325   38.071   15.387 7.835060 23.17134 
1 1 1  -25    5   21 o   34.981   13.519   11.655   15.393  -7.9437   24.425   24.566   19.826   32.888   14.927   44.601   15.662 -11.71257 21.63591 
1 1 1  -25    5   22 o  175.788   9.5700  374.132   38.420  427.169   56.615  328.857   52.309  183.047   13.589  159.461   14.467 23.58545 19.84783 
1 1 1  -25    5   23 f   69.701   13.452   63.870   20.715   99.873   32.753   39.867   26.744   84.124   17.552   53.116   18.215 31.00730 25.29594 
1 1 1  -25    5   24 o   85.421   8.4387   88.762   16.309   0.0000   0.0000   88.762   16.309  ?   ?    85.421   8.4387 0.000000 8.438672 
1 1 1  -25    5   25 o  120.181   8.0140  174.402   21.953   0.0000   0.0000  174.402   21.953  ?   ?   120.181   8.0140 0.000000 8.014026 
1 1 1  -25    6    1 o  293.005   9.3580  990.522   62.777  1034.02   89.519  948.432   88.059  298.445   13.116  285.699   13.483 12.74576 18.81044 
1 1 1  -25    6    2 o  123.930   7.7672  177.430   21.956  182.663   31.771  172.645   30.377  125.237   11.184  121.759   11.001 3.477943 15.68769 
1 1 1  -25    6    3 o  139.186   7.8693  223.701   25.007  240.719   35.989  207.815   34.772  143.913   10.992  133.570   11.467 10.34322 15.88428 
1 1 1  -25    6    4 o  267.561   9.1068  826.478   55.777  816.249   79.529  836.380   78.248  264.877   13.138  268.242   12.761 -3.365387 18.31563 
1 1 1  -25    6    5 f  116.942   7.9374  158.236   21.153  175.268   30.688  142.819   29.197  122.593   11.038  110.436   11.711 12.15704 16.09253 
1 1 1  -25    6    6 o   84.753   8.4307   83.631   16.163   71.542   23.654   94.219   22.137   77.259   13.865   89.553   11.015 -12.29456 17.70788 
1 1 1  -25    6    7 o  155.719   8.0983  280.321   28.810  324.194   41.895  240.963   39.681  166.918   11.010  143.542   12.174 23.37611 16.41388 
1 1 1  -25    6    8 o  139.536   8.0983  225.359   25.793  224.181   37.610  226.406   35.441  138.379   11.974  139.250   11.196 -0.8714447 16.39307 
1 1 1  -25    6    9 o  195.941   8.5255  444.473   38.203  460.902   55.539  429.717   52.634  198.497   12.265  191.711   12.037 6.786209 17.18488 
1 1 1  -25    6   10 o  105.558   8.2109  129.574   19.713   95.593   28.766  159.662   27.068   89.055   14.595  116.821   10.210 -27.76522 17.81209 
1 1 1  -25    6   11 o   98.280   8.2981  112.616   18.521   96.034   27.238  126.876   25.259   89.341   13.739  103.789   10.773 -14.44826 17.45864 
1 1 1  -25    6   12 o  183.478   12.297  397.708   51.426  397.708   51.426   0.0000   0.0000  183.478   12.297  ?   ?  0.000000 12.29737 
1 1 1  -25    6   13 o  135.685   8.4178  214.880   26.055  225.423   38.273  205.775   35.569  137.634   12.258  131.588   11.920 6.046707 17.09867 
1 1 1  -25    6   14 o   47.558   15.057   27.180   18.399   0.0000   0.0000   27.180   18.399  ?   ?    47.558   15.057 0.000000 15.05740 
1 1 1  -25    6   15 o   85.632   8.9392   86.738   17.290   81.228   25.135   91.688   23.821   81.058   14.035   86.921   12.298 -5.862968 18.66036 
1 1 1  -25    6   16 o  129.235   8.5172  196.513   25.093  149.550   35.961  241.076   35.030  109.877   14.641  142.103   10.835 -32.22586 18.21392 
1 1 1  -25    6   17 o  162.527   8.7716  311.721   32.560  266.259   46.258  356.364   45.839  147.024   13.889  171.926   11.700 -24.90247 18.16053 
1 1 1  -25    6   18 o  110.435   12.523  150.066   31.144   0.0000   0.0000  150.066   31.144  ?   ?   110.435   12.523 0.000000 12.52258 
1 1 1  -25    6   19 o   44.744   14.553   24.977   17.103   0.0000   0.0000   24.977   17.103  ?   ?    44.744   14.553 0.000000 14.55253 
1 1 1  -25    6   20 o   69.129   14.549   62.288   22.326   0.0000   0.0000   62.288   22.326  ?   ?    69.129   14.549 0.000000 14.54895 
1 1 1  -25    6   21 o   41.509   13.488   21.534   14.694   38.604   26.614   14.049   17.623   53.595   18.176   37.586   14.481 16.00948 23.23928 
1 1 1  -25    6   22 o   68.238   12.300   59.470   18.534   62.891   29.820   57.317   23.659   66.135   18.789   64.808   16.017 1.326973 24.68985 
1 1 1  -25    6   23 o  106.156   14.026  147.825   33.298   0.0000   0.0000  147.825   33.298  ?   ?   106.156   14.026 0.000000 14.02558 
1 1 1  -25    6   24 o  175.989   8.3687  373.960   33.666   0.0000   0.0000  373.960   33.666  ?   ?   175.989   8.3687 0.000000 8.368697 
1 1 1  -25    7    1 o  199.964   8.1715  461.048   37.380  472.013   53.510  450.598   52.239  201.729   11.620  197.086   11.614 4.643082 16.42871 
1 1 1  -25    7    2 o  126.138   7.9265  183.849   22.805  178.908   32.512  188.634   31.995  123.855   11.585  127.297   11.074 -3.441658 16.02658 
1 1 1  -25    7    3 o  312.924   9.7302  1130.98   69.716  1174.70   99.480  1088.78   97.730  317.751   13.689  305.791   13.978 11.96036 19.56478 
1 1 1  -25    7    4 o  125.670   7.8532  182.558   22.511  217.652   32.746  151.113   30.997  136.838   10.520  113.578   12.091 23.26006 16.02638 
1 1 1  -25    7    5 o  200.093   8.3401  462.282   38.172  492.440   55.114  434.476   52.920  205.809   11.730  193.210   12.007 12.59860 16.78596 
1 1 1  -25    7    6 o  109.546   8.2104  139.112   20.469  157.796   30.414  123.644   27.674  116.106   11.581  102.554   11.998 13.55174 16.67517 
1 1 1  -25    7    7 f   97.557   8.3682  110.587   18.534  121.219   27.751  102.026   24.903  101.446   12.176   92.999   11.957 8.446976 17.06524 
1 1 1  -25    7    8 o  236.518   8.8973  647.438   48.155  705.061   69.471  594.142   66.811  245.747   12.371  225.325   12.989 20.42139 17.93793 
1 1 1  -25    7    9 o  209.826   8.6429  509.949   41.485  519.494   60.088  501.256   57.345  210.600   12.502  206.986   12.139 3.615005 17.42549 
1 1 1  -25    7   10 f  144.226   8.2722  241.424   27.236  208.851   40.333  268.726   36.926  132.729   13.441  151.576   10.695 -18.84738 17.17674 
1 1 1  -25    7   11 f  239.175   13.058  675.338   71.323  675.338   71.323   0.0000   0.0000  239.175   13.058  ?   ?  0.000000 13.05764 
1 1 1  -25    7   12 o   71.689   9.0927   60.729   14.608   79.234   21.675   45.330   19.772   81.253   11.997   60.553   14.446 20.69986 18.77804 
1 1 1  -25    7   13 o   70.208   12.580   60.008   19.503   0.0000   0.0000   60.008   19.503  ?   ?    70.208   12.580 0.000000 12.57980 
1 1 1  -25    7   14 o  124.697   8.4020  182.118   23.878  200.908   35.518  166.623   32.254  129.566   12.098  117.899   12.105 11.66691 17.11439 
1 1 1  -25    7   15 o  115.709   8.5650  157.427   22.558  163.073   33.346  152.662   30.631  116.056   12.743  112.565   12.058 3.491821 17.54336 
1 1 1  -25    7   16 o   39.346   11.123   18.962   10.477   33.602   16.145   8.3099   13.771   51.717   13.482   32.483   12.721 19.23418 18.53588 
1 1 1  -25    7   17 o  109.800   8.7079  142.803   21.739  111.351   31.164  172.614   30.340   93.932   14.975  119.572   11.199 -25.64058 18.69938 
1 1 1  -25    7   18 o   51.246   14.765   33.734   18.289   0.0000   0.0000   33.734   18.289  ?   ?    51.246   14.765 0.000000 14.76502 
1 1 1  -25    7   21 o   89.514   13.542  102.465   26.922   0.0000   0.0000  102.465   26.922  ?   ?    89.514   13.542 0.000000 13.54231 
1 1 1  -25    7   22 o   47.328   14.881   29.665   17.999   0.0000   0.0000   29.665   17.999  ?   ?    47.328   14.881 0.000000 14.88071 
1 1 1  -25    7   23 o   22.148   10.228  -7.8551   12.151 -16.4205   23.456  -4.7132   14.206   29.410   13.791   25.466   11.488 3.944529 17.94907 
1 1 1  -25    7   24 o   74.151   7.7633   66.345   13.001   36.715   31.700   72.338   14.255   51.398   19.516   77.254   8.1731 -25.85545 21.15802 
1 1 1  -25    8    1 o  105.057   8.0076  127.763   19.140  127.807   27.462  127.721   26.691  104.503   11.662  104.529   11.319 -0.2651978E-01 16.25141 
1 1 1  -25    8    2 o  175.536   8.0096  355.473   32.146  341.159   46.082  369.042   44.866  171.307   11.807  178.357   11.027 -7.049362 16.15508 
1 1 1  -25    8    3 o  194.890   8.1921  438.245   36.519  422.709   52.298  453.028   51.016  190.670   12.026  197.573   11.311 -6.903122 16.50944 
1 1 1  -25    8    4 o  220.706   8.4947  562.292   42.899  572.539   61.452  552.552   59.915  221.908   12.126  218.012   12.035 3.895996 17.08440 
1 1 1  -25    8    5 f   86.527   8.3490   87.101   16.355   99.104   24.227   77.050   22.170   91.730   11.794   80.577   12.399 11.15291 17.11198 
1 1 1  -25    8    6 o  257.547   9.0092  766.685   53.109  836.702   76.149  700.368   74.109  268.073   12.425  244.949   13.247 23.12497 18.16202 
1 1 1  -25    8    7 o  131.938   8.0566  201.551   24.252  215.287   35.697  189.777   33.050  135.670   11.588  127.353   11.442 8.317650 16.28554 
1 1 1  -25    8    8 o  135.744   8.1905  213.536   25.369  237.625   37.518  193.245   34.435  142.475   11.587  128.329   11.838 14.14616 16.56502 
1 1 1  -25    8    9 o   75.122   9.4938   66.426   15.985   91.497   25.488   50.173   20.523   87.493   13.111   64.122   14.323 23.37048 19.41800 
1 1 1  -25    8   10 o  211.893   12.613  528.445   60.992  528.445   60.992   0.0000   0.0000  211.893   12.613  ?   ?  0.000000 12.61324 
1 1 1  -25    8   11 o   76.493   8.5799   68.734   14.786   50.195   21.264   86.091   20.575   63.768   14.828   85.181   10.777 -21.41290 18.33061 
1 1 1  -25    8   12 o  156.988   8.2728  287.101   29.668  296.729   42.875  278.256   41.095  158.267   11.904  153.285   11.785 4.981857 16.75124 
1 1 1  -25    8   13 o  156.135   8.3052  284.571   29.620  253.156   42.763  313.544   41.067  145.350   12.970  162.795   11.070 -17.44511 17.05162 
1 1 1  -25    8   14 f   44.955   11.097   24.820   11.365   23.292   18.839   25.694   14.251   44.951   15.291   45.717   12.990 -0.7657890 20.06361 
1 1 1  -25    8   15 o   23.188   9.8671   0.4026   9.1860   3.4139   15.420  -1.2539   11.437   31.096   12.981   24.836   10.792 6.260157 16.88169 
1 1 1  -25    8   16 o   98.562   9.0953  115.278   20.319   98.079   29.322  131.165   28.182   88.301   15.023  103.912   12.054 -15.61136 19.26112 
1 1 1  -25    8   17 o   56.774   10.908   39.742   13.681   53.469   19.034   25.069   19.679   65.193   13.190   45.720   15.627 19.47205 20.44902 
1 1 1  -25    8   18 o  118.441   9.2288  167.506   24.860  121.063   37.301  204.623   33.346   95.617   17.668  129.705   11.328 -34.08755 20.98752 
1 1 1  -25    8   19 o   37.592   14.102   14.628   16.438   0.0000   0.0000   14.628   16.438  ?   ?    37.592   14.102 0.000000 14.10184 
1 1 1  -25    8   21 o   43.992   14.874   24.363   17.823   0.0000   0.0000   24.363   17.823  ?   ?    43.992   14.874 0.000000 14.87401 
1 1 1  -25    8   22 o   34.073   12.856   12.099   13.705   37.347   25.222   1.5219   16.325   52.090   17.694   30.051   12.976 22.03912 21.94193 
1 1 1  -25    8   23 o   56.840   13.524   43.007   17.365   45.487   28.945   41.613   21.705   55.901   18.955   54.611   16.184 1.289982 24.92425 
1 1 1  -25    8   24 o   45.119   13.393   26.955   14.853   14.481   26.895   32.429   17.817   41.161   17.161   48.911   14.704 -7.750416 22.59849 
1 1 1  -25    9    1 o  143.795   7.8223  238.679   25.688  234.701   37.031  242.370   35.665  142.015   11.472  144.443   10.850 -2.428696 15.79034 
1 1 1  -25    9    2 o  220.964   8.3986  563.252   42.466  582.428   61.032  545.255   59.124  223.977   11.930  216.687   11.949 7.290054 16.88440 
1 1 1  -25    9    3 o  361.625   10.502  1512.73   86.969  1597.09  124.241  1431.68  121.781  369.987   14.677  350.044   15.212 19.94333 21.13844 
1 1 1  -25    9    4 o  164.978   7.9917  314.309   30.135  312.669   43.357  315.841   41.914  163.872   11.617  164.803   11.160 -0.9310913 16.10870 
1 1 1  -25    9    5 o  233.726   8.6640  631.027   46.342  668.326   66.519  595.852   64.598  239.663   12.147  226.159   12.508 13.50462 17.43571 
1 1 1  -25    9    6 o  110.775   8.1217  142.281   20.481  141.251   29.532  143.236   28.429  109.647   11.942  110.545   11.381 -0.8983002 16.49615 
1 1 1  -25    9    7 o  206.470   8.5194  493.203   40.237  503.149   57.945  483.940   55.918  207.534   12.234  203.583   12.035 3.951492 17.16122 
1 1 1  -25    9    8 o  181.225   8.2686  380.306   34.261  394.216   49.832  367.836   47.182  183.530   11.908  177.331   11.671 6.199478 16.67417 
1 1 1  -25    9    9 o  205.855   12.482  497.883   58.628  497.883   58.628   0.0000   0.0000  205.855   12.482  ?   ?  0.000000 12.48209 
1 1 1  -25    9   10 o  180.687   8.3639  379.203   34.551  389.187   50.132  370.171   47.684  181.766   12.100  177.370   11.794 4.395386 16.89698 
1 1 1  -25    9   11 o  257.461   9.3214  773.056   54.925  836.939   79.125  713.645   76.305  265.755   13.027  244.966   13.642 20.78914 18.86281 
1 1 1  -25    9   12 f   16.840   7.9629  -9.3228   8.1164   0.0000   0.0000  -9.3228   8.1164  ?   ?    16.840   7.9629 0.000000 7.962924 
1 1 1  -25    9   13 o   69.219   8.7796   56.779   13.619   89.606   19.937   28.060   18.648   86.777   10.217   48.177   15.146 38.60076 18.27035 
1 1 1  -25    9   14 o   46.091   10.937   26.108   11.382   36.337   18.241   19.585   14.566   53.840   14.470   40.919   13.437 12.92129 19.74669 
1 1 1  -25    9   15 f   90.046   9.5852   96.525   19.482   63.687   27.432  129.945   27.674   70.150   17.194  103.683   11.856 -33.53333 20.88527 
1 1 1  -25    9   16 o   52.137   11.723   33.823   13.670   22.791   19.834   43.805   18.866   44.505   15.662   58.707   14.179 -14.20179 21.12703 
1 1 1  -25    9   17 o  124.076   9.2050  183.201   25.996  196.360   38.342  172.005   35.366  125.913   13.493  117.887   13.320 8.026253 18.96002 
1 1 1  -25    9   18 o  175.129   9.1038  365.091   36.424  375.428   53.533  356.181   49.703  173.773   13.545  169.892   12.857 3.880356 18.67558 
1 1 1  -25    9   19 o   37.802   12.976   16.746   13.571   39.638   22.413   3.4940   17.053   54.708   16.502   31.958   13.515 22.74972 21.32957 
1 1 1  -25    9   20 o   56.496   15.423   42.417   20.530   0.0000   0.0000   42.417   20.530  ?   ?    56.496   15.423 0.000000 15.42277 
1 1 1  -25    9   21 o   63.911   15.180   54.755   21.909   0.0000   0.0000   54.755   21.909  ?   ?    63.911   15.180 0.000000 15.18038 
1 1 1  -25    9   22 o   40.565   14.630   19.815   17.409   0.0000   0.0000   19.815   17.409  ?   ?    40.565   14.630 0.000000 14.63035 
1 1 1  -25    9   23 o   67.300   12.793   58.889   19.016   84.195   30.290   42.425   24.431   77.118   17.532   54.796   17.351 22.32271 24.66642 
1 1 1  -25   10    1 o  238.646   8.6227  657.050   47.096  647.184   67.755  666.272   65.508  235.988   12.570  239.605   11.964 -3.616882 17.35319 
1 1 1  -25   10    2 o   25.027   10.407   1.6286   9.8538  -2.0819   13.741   5.5569   14.139   27.282   11.843   31.738   12.740 -4.455673 17.39429 
1 1 1  -25   10    3 o   30.135   11.113   8.2804   10.126   27.321   14.403 -10.3300   14.239   47.710   12.873   24.369   11.188 23.34186 17.05553 
1 1 1  -25   10    4 o  147.378   7.8780  250.952   26.520  256.156   38.373  246.195   36.692  148.272   11.376  145.403   11.091 2.869034 15.88832 
1 1 1  -25   10    5 o   85.205   8.5132   84.586   16.406   44.188   23.676  121.901   22.755   60.370   16.595  102.213   9.8323 -41.84259 19.28924 
1 1 1  -25   10    6 f   74.663   8.8334   65.281   14.827   91.912   21.611   41.596   20.380   88.370   10.898   58.475   15.099 29.89490 18.62132 
1 1 1  -25   10    7 o   95.503   8.6388  106.276   18.709  102.958   27.113  109.293   25.850   93.015   13.076   96.154   11.987 -3.138962 17.73847 
1 1 1  -25   10    8 o   57.159   15.282   39.935   20.412   39.935   20.412   0.0000   0.0000   57.159   15.282  ?   ?  0.000000 15.28239 
1 1 1  -25   10    9 o   77.176   8.9656   69.991   15.567   54.260   22.610   84.168   21.465   66.403   15.184   84.145   11.422 -17.74239 19.00080 
1 1 1  -25   10   10 o  180.882   8.4220  380.482   34.827  448.046   51.133  322.016   47.566  195.149   11.480  164.854   12.684 30.29582 17.10773 
1 1 1  -25   10   11 o   22.889   9.9172  -1.1218   9.5996   0.0000   0.0000  -1.1218   9.5996  ?   ?    22.889   9.9172 0.000000 9.917193 
1 1 1  -25   10   12 o  112.148   8.2124  147.104   20.967  166.895   30.541  129.461   28.836  118.446   11.388  103.847   12.355 14.59842 16.80242 
1 1 1  -25   10   13 o   93.190   8.5000  102.162   17.959  100.775   26.229  103.387   24.642   91.063   12.927   92.654   11.874 -1.591202 17.55267 
1 1 1  -25   10   14 o   15.147   7.2458  -9.6740   7.1235 -10.2093   8.1365  -7.9169   14.742   16.482   7.8452   25.452   11.570 -8.969723 13.97869 
1 1 1  -25   10   15 o  128.600   8.6335  194.927   25.305  204.526   36.734  186.259   34.908  129.839   12.496  123.878   12.462 5.961304 17.64738 
1 1 1  -25   10   16 o   50.337   13.648   32.063   16.142   93.578   28.355   2.5672   19.634   85.985   14.926   33.818   14.409 52.16745 20.74604 
1 1 1  -25   10   17 o   53.980   12.665   36.857   15.400   46.195   25.734   31.647   19.223   59.026   17.654   49.816   15.334 9.210815 23.38345 
1 1 1  -25   10   18 o   67.581   17.173   61.239   26.655   61.239   26.655   0.0000   0.0000   67.581   17.173  ?   ?  0.000000 17.17265 
1 1 1  -25   10   19 o   34.393   12.560   12.572   12.883   20.031   21.453   8.3647   16.112   42.844   16.102   33.738   13.580 9.106457 21.06426 
1 1 1  -25   10   20 o   40.158   14.471   18.650   17.029   0.0000   0.0000   18.650   17.029  ?   ?    40.158   14.471 0.000000 14.47145 
1 1 1  -25   10   21 o   32.098   13.563   4.4329   17.151   0.0000   0.0000   4.4329   17.151  ?   ?    32.098   13.563 0.000000 13.56269 
1 1 1  -25   10   22 o   73.754   15.623   73.819   25.592   0.0000   0.0000   73.819   25.592  ?   ?    73.754   15.623 0.000000 15.62329 
1 1 1  -25   11    1 o  158.147   7.8824  288.701   28.487  299.119   41.216  279.172   39.418  160.403   11.281  154.957   11.171 5.445740 15.87609 
1 1 1  -25   11    2 o   56.219   10.411   37.675   12.924   32.822   18.553   42.252   18.015   52.366   14.801   59.138   13.576 -6.771427 20.08410 
1 1 1  -25   11    3 o  327.881   9.9901  1243.47   75.003  1193.87  107.427  1290.64  104.762  319.590   14.702  332.710   13.765 -13.11972 20.14041 
1 1 1  -25   11    4 o  363.182   10.618  1528.56   88.309  1447.19  126.287  1606.42  123.535  351.092   15.730  370.554   14.571 -19.46185 21.44194 
1 1 1  -25   11    5 o  128.185   7.9635  190.246   23.286  167.291   33.639  211.367   32.267  119.267   12.488  134.655   10.537 -15.38837 16.33933 
1 1 1  -25   11    6 o  184.622   8.1658  394.337   34.475  386.747   49.953  401.239   47.639  181.847   12.051  185.469   11.257 -3.622299 16.49091 
1 1 1  -25   11    7 o  181.200   8.3004  380.390   34.388  348.111   49.835  409.730   47.512  172.081   12.723  187.297   11.115 -15.21660 16.89444 
1 1 1  -25   11    8 o   48.235   10.944   28.178   11.823   12.328   17.155   42.517   16.316   37.810   14.356   59.192   12.421 -21.38219 18.98398 
1 1 1  -25   11    9 o   74.530   9.4582   65.604   15.797   50.179   22.923   79.552   21.799   63.638   15.789   81.522   12.025 -17.88383 19.84648 
1 1 1  -25   11   10 o   69.803   12.801   59.220   19.729   0.0000   0.0000   59.220   19.729  ?   ?    69.803   12.801 0.000000 12.80074 
1 1 1  -25   11   11 o  105.918   8.4634  131.347   20.379  146.088   30.689  119.719   27.257  110.501   12.324   99.977   12.141 10.52428 17.30027 
1 1 1  -25   11   12 o   14.436   6.9621 -10.6202   6.8899 -22.0254   12.060  -5.0941   8.3948   18.114   8.8445   19.115   8.7052 -1.000673 12.40993 
1 1 1  -25   11   13 o   18.437   8.5589  -7.3459   8.6734 -18.0743   11.286   8.1342   13.556   18.187   8.8049   32.335   12.633 -14.14814 15.39896 
1 1 1  -25   11   14 o  104.615   8.4618  128.930   20.120  118.453   28.550  139.268   28.360   98.484   12.960  107.479   11.699 -8.995903 17.45913 
1 1 1  -25   11   15 o   64.366   12.135   51.273   17.249   47.520   28.473   53.449   21.681   60.329   18.678   64.719   14.919 -4.389919 23.90476 
1 1 1  -25   11   16 o  110.322   12.781  149.752   31.727   0.0000   0.0000  149.752   31.727  ?   ?   110.322   12.781 0.000000 12.78124 
1 1 1  -25   11   17 o   40.681   16.733   11.294   25.098   11.294   25.098   0.0000   0.0000   40.681   16.733  ?   ?  0.000000 16.73302 
1 1 1  -25   11   18 o   66.349   11.261   54.507   16.516   77.453   26.340   39.641   21.202   77.188   15.426   54.947   15.917 22.24059 22.16544 
1 1 1  -25   11   19 o   48.353   12.740   29.939   14.317   29.155   23.444   30.406   18.080   48.343   17.027   48.496   14.861 -0.1531906 22.59974 
1 1 1  -25   11   20 o   40.795   12.823   20.953   13.366 -13.4559   25.396   34.137   15.720   31.966   14.771   51.199   13.281 -19.23283 19.86437 
1 1 1  -25   11   21 o   60.663   15.337   49.803   21.337   0.0000   0.0000   49.803   21.337  ?   ?    60.663   15.337 0.000000 15.33709 
1 1 1  -25   11   22 o   82.230   14.385   89.038   26.129   0.0000   0.0000   89.038   26.129  ?   ?    82.230   14.385 0.000000 14.38465 
1 1 1  -25   12    1 o  105.654   7.7860  129.236   18.726  147.976   28.086  114.240   25.125  112.571   11.024   98.722   11.306 13.84948 15.79108 
1 1 1  -25   12    2 o  272.871   9.0931  860.150   56.802  879.523   81.903  842.196   78.844  274.811   13.038  268.973   12.824 5.838074 18.28748 
1 1 1  -25   12    3 o  352.579   10.393  1439.91   83.912  1442.96  120.288  1437.02  117.115  350.988   14.984  350.448   14.610 0.5401001 20.92771 
1 1 1  -25   12    4 f   38.095   11.463   17.003   10.825   14.781   15.422   19.160   15.197   38.476   13.783   41.465   13.730 -2.989342 19.45522 
1 1 1  -25   12    5 o  145.065   7.9253  243.566   26.256  244.729   37.997  242.504   36.321  144.631   11.556  144.085   11.081 0.5457153 16.01075 
1 1 1  -25   12    6 o  114.518   8.1115  152.276   21.157  153.137   31.256  151.548   28.743  113.946   12.153  113.591   11.183 0.3548889 16.51501 
1 1 1  -25   12    7 o  114.556   8.2298  152.604   21.469  127.401   30.621  176.969   30.108  103.396   13.221  122.805   10.805 -19.40962 17.07410 
1 1 1  -25   12    8 o   98.135   8.4206  112.436   18.761   90.413   27.713  131.066   25.490   86.302   14.523  105.457   10.691 -19.15488 18.03376 
1 1 1  -25   12    9 o  169.562   11.463  338.836   44.297   0.0000   0.0000  338.836   44.297  ?   ?   169.562   11.463 0.000000 11.46335 
1 1 1  -25   12   10 o  169.844   8.2527  335.999   32.037  346.253   47.219  327.253   43.609  170.867   12.134  166.373   11.505 4.493958 16.72084 
1 1 1  -25   12   11 o   39.029   11.200   18.404   10.543   5.0873   16.472   27.646   13.722   33.002   13.563   47.413   12.463 -14.41113 18.42006 
1 1 1  -25   12   12 o   66.767   10.273   53.589   15.221   32.705   22.772   70.453   20.463   51.866   16.786   76.140   12.130 -24.27463 20.71026 
1 1 1  -25   12   13 f   63.062   9.9192   47.888   13.867   50.051   19.549   45.698   19.673   63.262   13.863   60.250   14.433 3.011330 20.01270 
1 1 1  -25   12   14 o   75.324   10.503   68.481   17.644   92.714   26.753   49.827   23.472   86.360   13.992   62.188   16.278 24.17202 21.46473 
1 1 1  -25   12   15 f   31.476   12.365   7.7392   13.045 -19.4024   22.090   22.273   16.164   28.526   13.379   43.032   14.157 -14.50692 19.47806 
1 1 1  -25   12   16 o   74.683   11.242   68.369   18.651   68.848   30.263   68.076   23.684   71.563   18.359   72.971   14.667 -1.408669 23.49824 
1 1 1  -25   12   17 f   87.215   10.376   92.249   20.339   84.598   35.142   96.103   24.940   78.367   19.610   87.867   12.754 -9.499489 23.39284 
1 1 1  -25   12   18 o   55.142   12.541   38.636   15.494   65.623   24.374   20.337   20.070   70.810   15.451   42.582   15.655 28.22739 21.99575 
1 1 1  -25   12   19 o   43.765   13.050   24.399   14.078   7.4235   22.627   35.120   17.982   37.223   15.645   51.744   14.553 -14.52104 21.36693 
1 1 1  -25   12   20 o   55.653   15.589   41.743   20.678   0.0000   0.0000   41.743   20.678  ?   ?    55.653   15.589 0.000000 15.58915 
1 1 1  -25   12   21 o   17.879   8.6817 -17.8585   11.187   3.5312   21.482 -25.8177   13.104   34.593   14.911   18.141   8.9310 16.45111 17.38125 
1 1 1  -25   13    1 o  136.819   7.6982  216.281   24.048  224.190   35.592  209.639   32.620  138.686   11.293  134.198   10.691 4.487717 15.55099 
1 1 1  -25   13    2 o  367.410   10.619  1564.27   89.345  1596.41  128.352  1534.06  124.445  369.080   15.202  361.876   15.034 7.203339 21.38048 
1 1 1  -25   13    3 o  102.710   7.8173  122.330   18.268  135.308   27.335  111.856   24.558  107.419   11.268   97.579   11.180 9.840004 15.87315 
1 1 1  -25   13    4 o  150.793   7.8801  263.088   27.146  263.797   39.489  262.452   37.378  150.198   11.558  149.965   10.948 0.2336121 15.91957 
1 1 1  -25   13    5 o  187.555   8.1906  407.246   35.131  437.948   51.218  379.968   48.278  193.562   11.596  180.200   11.751 13.36215 16.50901 
1 1 1  -25   13    6 o   95.952   12.128  109.252   26.082  109.252   26.082   0.0000   0.0000   95.952   12.128  ?   ?  0.000000 12.12786 
1 1 1  -25   13    7 o   97.506   8.3211  110.933   18.422  121.719   26.157  100.316   25.950  101.408   11.452   91.597   12.700 9.810570 17.10044 
1 1 1  -25   13    8 o  217.416   11.984  557.082   59.500   0.0000   0.0000  557.082   59.500  ?   ?   217.416   11.984 0.000000 11.98423 
1 1 1  -25   13    9 o  146.798   8.1004  250.924   27.154  247.434   40.009  253.905   36.975  144.355   12.204  146.686   11.077 -2.330780 16.48186 
1 1 1  -25   13   10 o   96.886   8.3589  110.030   18.384   99.706   26.269  119.940   25.738   90.773   12.994  100.272   11.399 -9.499428 17.28493 
1 1 1  -25   13   11 o  161.034   8.3742  303.150   30.808  305.690   45.495  300.999   41.869  159.815   12.518  159.071   11.561 0.7445831 17.03944 
1 1 1  -25   13   12 o   85.504   9.2269   86.659   17.800   84.586   26.066   88.471   24.366   82.649   14.273   85.124   12.889 -2.475113 19.23138 
1 1 1  -25   13   13 f   91.821   9.6182  100.358   19.946  124.452   30.604   82.565   26.299  100.633   13.615   81.219   14.664 19.41423 20.00997 
1 1 1  -25   13   14 o   48.430   12.269   29.309   13.636   49.530   22.304   17.241   17.231   62.040   15.678   40.090   14.542 21.95042 21.38394 
1 1 1  -25   13   15 o  153.509   8.9036  279.025   31.198  278.961   47.202  279.075   41.574  150.153   13.870  151.529   12.068 -1.376801 18.38468 
1 1 1  -25   13   16 o   85.861   10.116   89.057   19.530  126.874   32.471   67.621   24.447  100.213   14.560   72.378   15.217 27.83482 21.06090 
1 1 1  -25   13   17 o  161.334   9.1564  309.977   33.726  319.713   51.533  302.683   44.605  159.741   14.221  156.916   12.503 2.825653 18.93583 
1 1 1  -25   13   18 o   64.141   11.943   51.648   16.916   14.404   27.771   73.617   21.329   42.904   17.620   76.531   12.595 -33.62644 21.65829 
1 1 1  -25   13   19 o   57.934   12.685   43.109   16.380   13.336   26.633   61.221   20.773   41.578   17.183   68.808   13.651 -27.22979 21.94566 
1 1 1  -25   13   20 o   36.914   13.008   15.939   13.684   40.563   21.305  -1.3515   17.853   54.686   15.989   30.180   13.289 24.50558 20.79082 
1 1 1  -25   13   21 o   31.408   12.539   7.8332   13.620 -17.0155   23.606   20.232   16.675   29.661   13.885   40.835   14.362 -11.17399 19.97615 
1 1 1  -25   14    1 o  308.186   9.5803  1098.83   67.603  1167.40   97.670  1035.78   93.665  316.237   13.504  297.740   13.760 18.49683 19.27913 
1 1 1  -25   14    2 o   50.842   10.301   30.996   11.594   36.252   19.242   28.000   14.527   54.746   14.925   48.199   12.895 6.547157 19.72442 
1 1 1  -25   14    3 o  202.551   8.2581  474.526   38.265  469.264   56.209  479.071   52.238  200.332   12.299  202.736   11.284 -2.403748 16.69112 
1 1 1  -25   14    4 o  169.377   7.9037  332.039   30.605  372.984   44.955  296.670   41.782  178.747   11.024  159.202   11.527 19.54570 15.94986 
1 1 1  -25   14    5 o   55.198   14.073   37.218   17.859   37.218   17.859   0.0000   0.0000   55.198   14.073  ?   ?  0.000000 14.07312 
1 1 1  -25   14    6 o  121.178   7.7763  170.569   21.488  175.244   31.838  166.657   29.121  121.886   11.531  119.049   10.787 2.837288 15.79052 
1 1 1  -25   14    7 o  143.950   10.857  243.644   35.565   0.0000   0.0000  243.644   35.565  ?   ?   143.950   10.857 0.000000 10.85723 
1 1 1  -25   14    8 o  171.333   8.2540  341.636   32.324  316.117   47.110  364.337   44.434  163.114   12.699  175.901   11.075 -12.78712 16.84983 
1 1 1  -25   14    9 o  101.198   8.1004  119.769   18.635  123.046   27.423  116.957   25.402  101.399   12.031   99.042   11.395 2.357185 16.57126 
1 1 1  -25   14   10 o  134.849   8.0765  212.396   24.853  232.465   36.923  195.772   33.605  139.737   11.632  128.192   11.559 11.54480 16.39851 
1 1 1  -25   14   11 o   17.759   8.2302  -6.6029   7.9686 -21.5285   13.955   0.6185   9.7067   20.383   9.8493   23.974   10.170 -3.590981 14.15745 
1 1 1  -25   14   12 o   71.842   9.3227   61.594   14.992   36.236   23.309   79.486   19.579   53.847   16.935   81.269   10.775 -27.42156 20.07184 
1 1 1  -25   14   13 o  142.029   8.5017  237.450   27.554  249.692   41.644  227.918   36.748  143.330   12.809  137.505   11.771 5.824966 17.39630 
1 1 1  -25   14   14 o  150.204   8.7214  266.522   29.902  287.190   45.969  251.363   39.369  153.058   13.231  143.939   12.041 9.118591 17.88976 
1 1 1  -25   14   15 o   70.973   10.018   61.023   15.846   35.451   27.771   73.368   19.295   53.260   18.548   77.456   11.191 -24.19597 21.66257 
1 1 1  -25   14   16 o   84.129   10.306   85.741   19.462   72.386   32.112   93.495   24.468   72.883   19.021   86.768   12.675 -13.88527 22.85719 
1 1 1  -25   14   17 o   55.704   13.040   39.629   16.356   18.860   29.562   48.792   19.636   45.630   18.385   61.437   14.223 -15.80729 23.24451 
1 1 1  -25   14   18 o   52.228   13.470   35.353   16.233   40.538   29.620   33.127   19.407   55.039   19.156   50.284   15.394 4.755077 24.57516 
1 1 1  -25   14   19 o   32.447   12.566   9.6677   13.319   27.832   23.116   0.6396   16.296   47.124   16.875   29.839   12.925 17.28529 21.25644 
1 1 1  -25   14   20 o   25.321   11.104  -1.3559   12.347  -6.9964   21.772   1.3178   14.990   31.194   14.132   29.028   12.484 2.165394 18.85643 
1 1 1  -25   15    1 o  188.665   11.866  415.353   51.061  415.353   51.061   0.0000   0.0000  188.665   11.866  ?   ?  0.000000 11.86608 
1 1 1  -25   15    2 o  123.168   7.8193  175.758   21.964  206.583   32.179  148.871   30.054  133.005   10.643  112.502   11.830 20.50317 15.91257 
1 1 1  -25   15    3 o  110.663   7.8737  142.142   19.844  154.810   29.156  131.208   27.086  114.805   11.221  105.571   11.371 9.234505 15.97540 
1 1 1  -25   15    4 o  138.698   11.587  226.051   36.506  226.051   36.506   0.0000   0.0000  138.698   11.587  ?   ?  0.000000 11.58708 
1 1 1  -25   15    5 o   33.633   11.217   12.539   10.139   15.157   16.250   10.870   12.975   38.986   14.125   34.051   12.576 4.934132 18.91180 
1 1 1  -25   15    6 o   75.503   11.193   68.087   18.787   0.0000   0.0000   68.087   18.787  ?   ?    75.503   11.193 0.000000 11.19262 
1 1 1  -25   15    7 o  136.296   7.8589  216.113   24.451  219.114   36.648  213.705   32.825  135.978   11.876  134.686   10.720 1.292282 15.99823 
1 1 1  -25   15    8 o  128.001   7.8559  190.935   22.941  203.940   33.924  179.977   31.141  131.145   11.397  123.236   11.143 7.909126 15.93921 
1 1 1  -25   15    9 o   50.950   10.660   31.615   12.050   29.157   18.359   33.475   15.972   48.931   14.971   52.001   13.336 -3.070229 20.04917 
1 1 1  -25   15   10 o   30.417   10.973   9.3112   9.7933   9.7210   15.256   9.0240   12.772   34.595   13.435   32.367   12.364 2.227726 18.25813 
1 1 1  -25   15   11 o   58.202   10.278   41.067   13.212   47.598   19.554   35.581   17.922   61.587   14.148   53.249   14.357 8.338047 20.15651 
1 1 1  -25   15   12 o   85.324   9.2546   86.612   17.813  109.492   28.091   71.225   23.036   94.347   13.361   75.603   13.800 18.74381 19.20810 
1 1 1  -25   15   13 o  124.238   8.4745  182.119   23.992  207.934   37.246  163.812   31.365  130.624   12.594  116.175   11.947 14.44889 17.35953 
1 1 1  -25   15   14 o  100.939   9.1536  121.356   20.951  145.072   33.838  106.612   26.680  107.885   14.013   92.873   12.877 15.01181 19.03116 
1 1 1  -25   15   15 o   55.532   11.647   38.466   14.353   69.899   26.179   24.956   17.163   73.281   16.030   44.991   14.574 28.28999 21.66476 
1 1 1  -25   15   16 o   96.009   9.3330  110.506   20.283   80.465   33.170  128.446   25.633   76.725   18.968  102.698   11.062 -25.97298 21.95781 
1 1 1  -25   15   17 o   13.431   6.6619 -18.1686   7.7927 -26.3389   21.403 -16.9200   8.3670   26.004   12.471   14.566   7.1643 11.43787 14.38267 
1 1 1  -25   15   18 o   69.236   10.905   59.482   16.737   55.938   29.534   61.159   20.314   63.079   18.924   69.009   13.323 -5.930611 23.14340 
1 1 1  -25   15   19 o   54.667   12.160   38.253   14.846   44.438   26.395   35.391   17.955   56.725   18.044   51.755   14.537 4.970135 23.17145 
1 1 1  -25   16    1 o   61.427   9.5176   44.696   12.969   46.490   18.935   43.110   17.801   61.855   13.713   59.584   13.362 2.271049 19.14703 
1 1 1  -25   16    2 o  264.163   9.0269  809.036   54.584  786.707   79.125  829.311   75.398  258.736   13.386  266.131   12.393 -7.395172 18.24136 
1 1 1  -25   16    3 o  168.294   11.802  332.540   45.246  332.540   45.246   0.0000   0.0000  168.294   11.802  ?   ?  0.000000 11.80248 
1 1 1  -25   16    4 o   95.364   8.1341  106.062   17.613  106.771   25.684  105.433   24.199   94.719   12.105   94.302   11.427 0.4169922 16.64610 
1 1 1  -25   16    5 o  206.728   11.604  502.646   54.774   0.0000   0.0000  502.646   54.774  ?   ?   206.728   11.604 0.000000 11.60437 
1 1 1  -25   16    6 o  232.717   8.6882  630.483   46.269  625.224   67.713  635.088   63.372  229.620   12.916  231.981   11.957 -2.360901 17.60061 
1 1 1  -25   16    7 o  200.074   8.3085  466.238   38.025  457.877   55.773  473.500   51.978  196.341   12.455  200.254   11.369 -3.913559 16.86400 
1 1 1  -25   16    8 o  128.272   7.9679  192.055   23.315  176.513   34.257  205.465   31.821  121.364   12.491  131.790   10.623 -10.42657 16.39705 
1 1 1  -25   16    9 o   15.429   7.3397  -8.9205   7.1017 -48.2358   11.442   15.715   9.0574   0.0000   0.0000   36.107   10.387 -36.10731 10.38662 
1 1 1  -25   16   10 o   60.911   9.7024   44.625   13.094   50.060   19.985   40.537   17.332   63.222   14.144   56.977   13.481 6.245468 19.53938 
1 1 1  -25   16   11 o   10.695   5.4118 -22.5949   6.5449   13.445   20.856 -26.5319   6.8931   39.944   15.651   0.0000   0.0000 39.94450 15.65114 
1 1 1  -25   16   12 o  105.041   8.5540  130.383   20.420  147.712   32.271  118.812   26.371  109.754   13.083   98.881   11.871 10.87342 17.66596 
1 1 1  -25   16   13 o  109.279   8.5835  141.351   21.330  155.282   33.614  131.959   27.599  112.178   13.331  104.136   11.767 8.041588 17.78169 
1 1 1  -25   16   14 o   64.721   10.261   51.017   14.717   58.081   24.861   47.207   18.260   66.611   16.394   61.053   13.414 5.557980 21.18218 
1 1 1  -25   16   15 o  124.229   8.7872  183.345   24.863  238.556   40.071  148.783   31.705  139.249   12.692  109.661   12.855 29.58737 18.06517 
1 1 1  -25   16   16 o   55.986   11.910   39.504   14.816   42.449   27.732   38.328   17.527   56.384   18.542   54.429   13.976 1.955791 23.21921 
1 1 1  -25   16   17 o  103.095   9.3340  128.048   21.821   90.868   36.324  149.041   27.295   80.067   19.881  110.319   10.937 -30.25195 22.69084 
1 1 1  -25   16   18 o   62.432   11.543   49.055   15.913   34.257   29.445   55.160   18.912   51.675   18.969   65.548   13.045 -13.87288 23.02125 
1 1 1  -25   16   19 o   45.758   12.870   26.968   14.063   39.878   27.774   22.517   16.308   54.272   18.565   42.498   14.227 11.77462 23.38937 
1 1 1  -25   17    1 o  219.512   8.3876  558.237   42.130  587.464   61.356  532.163   57.952  223.968   11.994  213.170   11.906 10.79852 16.89996 
1 1 1  -25   17    2 o  179.340   11.870  377.780   48.526  377.780   48.526   0.0000   0.0000  179.340   11.870  ?   ?  0.000000 11.86998 
1 1 1  -25   17    3 o   28.425   11.103   5.8402   10.469   11.322   14.895   0.4875   14.719   35.648   13.413   29.329   12.485 6.318575 18.32449 
1 1 1  -25   17    4 f  300.824   13.485  1071.93   92.758   0.0000   0.0000  1071.93   92.758  ?   ?   300.824   13.485 0.000000 13.48478 
1 1 1  -25   17    5 o  124.872   7.8822  181.545   22.449  148.793   32.931  209.979   30.683  111.416   13.146  133.696   10.085 -22.28007 16.56878 
1 1 1  -25   17    6 o  148.114   7.9792  255.515   26.993  237.186   39.929  270.941   36.631  141.072   12.475  151.625   10.605 -10.55280 16.37381 
1 1 1  -25   17    7 o   87.744   8.3372   90.417   16.569   92.082   23.936   88.886   22.959   87.369   12.290   85.917   11.982 1.451347 17.16418 
1 1 1  -25   17    8 o   71.569   9.1919   60.857   14.733   45.206   21.573   74.540   20.170   59.914   15.567   78.602   11.537 -18.68784 19.37614 
1 1 1  -25   17    9 o   46.805   10.681   26.871   11.207   24.798   17.399   28.341   14.650   45.490   14.668   47.820   13.018 -2.330505 19.61172 
1 1 1  -25   17   10 o   29.354   10.910   8.1238   9.7934   8.7062   22.512   7.9878   10.877   38.703   15.876   30.092   11.430 8.611443 19.56239 
1 1 1  -25   17   11 o  119.164   8.5768  167.515   23.273  159.491   37.612  172.494   29.626  113.154   14.858  119.907   10.897 -6.753235 18.42552 
1 1 1  -25   17   12 o   51.263   10.791   32.436   12.279   17.504   24.664   37.356   14.158   43.589   17.038   54.848   11.622 -11.25851 20.62397 
1 1 1  -25   17   13 o   83.343   9.0534   82.930   17.020  104.746   27.776   69.815   21.536   91.666   13.632   74.808   13.031 16.85792 18.85883 
1 1 1  -25   17   14 f   70.763   16.363   65.614   26.015   65.614   26.015   0.0000   0.0000   70.763   16.363  ?   ?  0.000000 16.36334 
1 1 1  -25   17   15 o   57.785   11.120   41.515   14.196   40.993   26.227   41.731   16.883   55.692   18.013   57.181   13.154 -1.488789 22.30488 
1 1 1  -25   17   16 o  121.292   8.8465  175.854   24.429  159.814   39.462  185.820   31.106  110.669   16.020  123.259   11.128 -12.58992 19.50565 
1 1 1  -25   17   17 o   47.693   12.011   29.039   13.122   18.985   28.102   31.843   14.840   44.602   17.942   49.688   12.912 -5.085781 22.10464 
1 1 1  -25   17   18 o   36.570   12.218   16.040   12.028   28.975   25.252   12.245   13.679   48.348   17.595   34.445   12.876 13.90238 21.80272 
1 1 1  -25   18    1 o  244.599   12.847  704.813   71.782  704.813   71.782   0.0000   0.0000  244.599   12.847  ?   ?  0.000000 12.84652 
1 1 1  -25   18    2 o  110.648   7.7413  142.387   19.512  142.436   29.962  142.352   25.712  109.533   12.136  110.024   10.314 -0.4908371 15.92668 
1 1 1  -25   18    3 o   73.887   10.836   65.144   17.809   0.0000   0.0000   65.144   17.809  ?   ?    73.887   10.836 0.000000 10.83612 
1 1 1  -25   18    4 o  150.372   7.8246  262.957   26.880  272.331   39.774  255.076   36.469  151.786   11.516  147.109   10.891 4.676758 15.85081 
1 1 1  -25   18    5 o  165.060   7.9974  317.211   30.171  291.095   44.414  339.589   41.114  156.357   12.495  169.809   10.615 -13.45230 16.39497 
1 1 1  -25   18    6 o   25.585   10.123   4.3644   8.8009 -20.6537   13.997   20.722   11.318   20.691   9.9649   41.277   11.523 -20.58587 15.23415 
1 1 1  -25   18    7 o  203.964   8.4182  486.032   39.277  491.799   57.372  480.946   53.883  202.960   12.390  201.111   11.738 1.849228 17.06746 
1 1 1  -25   18    8 o   64.210   9.6680   49.452   13.790   29.099   20.320   66.831   18.776   49.023   15.855   74.290   11.387 -25.26704 19.52095 
1 1 1  -25   18    9 o   33.265   11.679   11.900   11.023 -21.8613   22.045   23.156   12.729   28.027   13.213   43.359   12.261 -15.33191 18.02600 
1 1 1  -25   18   10 o   57.319   11.666   40.596   14.807   9.5355   25.149   57.078   18.320   40.505   16.714   68.044   12.192 -27.53867 20.68867 
1 1 1  -25   18   11 o  157.641   8.5634  292.945   30.830  324.424   47.838  270.583   40.320  163.132   12.897  149.607   11.853 13.52449 17.51646 
1 1 1  -25   18   12 o   61.727   11.471   47.047   15.634   45.617   26.712   47.791   19.282   58.998   18.060   61.301   14.026 -2.302998 22.86655 
1 1 1  -25   18   13 o   69.085   16.287   62.397   25.372   62.397   25.372   0.0000   0.0000   69.085   16.287  ?   ?  0.000000 16.28747 
1 1 1  -25   18   14 o   84.530   9.0054   85.587   17.182  112.748   28.646   70.323   21.474   94.792   13.569   74.817   12.991 19.97460 18.78558 
1 1 1  -25   18   15 o   29.018   11.039   7.7171   10.155   10.211   20.639   6.9207   11.664   37.480   15.267   29.623   11.675 7.857388 19.21929 
1 1 1  -25   18   16 o   44.519   11.639   25.137   12.009   10.596   24.122   29.929   13.847   39.408   16.326   48.356   12.425 -8.948486 20.51638 
1 1 1  -25   18   17 o   62.172   11.290   48.369   15.499   89.908   29.724   32.857   18.164   82.114   16.365   50.102   14.794 32.01210 22.06070 
1 1 1  -25   19    1 o   68.588   8.2468   55.301   12.707   51.319   19.804   58.088   16.567   64.726   13.770   69.755   10.701 -5.028618 17.43951 
1 1 1  -25   19    2 o  116.554   10.418  160.023   27.544   0.0000   0.0000  160.023   27.544  ?   ?   116.554   10.418 0.000000 10.41839 
1 1 1  -25   19    3 o  136.970   7.7248  218.282   24.157  216.385   35.992  219.837   32.588  135.074   11.740  136.614   10.486 -1.539291 15.74095 
1 1 1  -25   19    4 o  116.280   7.7351  157.648   20.502  150.709   30.775  163.185   27.490  112.300   12.147  117.558   10.305 -5.257614 15.92937 
1 1 1  -25   19    5 o   60.586   8.8970   43.705   11.989   27.287   18.374   55.878   15.821   47.634   15.043   68.236   10.446 -20.60212 18.31409 
1 1 1  -25   19    6 o  163.126   8.2461  310.971   30.737  284.257   44.715  334.902   42.321  153.881   12.791  168.044   11.047 -14.16376 16.90116 
1 1 1  -25   19    7 o   87.194   8.4720   89.649   16.721   66.628   24.135  110.898   23.188   72.879   14.948   96.327   10.680 -23.44823 18.37135 
1 1 1  -25   19    8 o   65.941   10.132   52.431   14.826   56.590   24.275   49.956   18.725   66.517   16.096   63.304   13.325 3.212418 20.89553 
1 1 1  -25   19    9 o   48.927   12.486   29.891   14.049   18.229   24.223   35.802   17.245   43.932   16.964   53.256   13.959 -9.324226 21.96862 
1 1 1  -25   19   10 o   19.499   9.0658  -8.2849   9.7899   4.1557   21.026 -11.7283   11.062   35.555   15.020   19.821   9.3493 15.73379 17.69201 
1 1 1  -25   19   11 o  101.034   9.1545  121.442   20.973  114.432   33.814  125.825   26.738   94.566   16.179  101.726   11.677 -7.160431 19.95269 
1 1 1  -25   19   12 o   96.916   15.683  119.896   33.653  119.896   33.653   0.0000   0.0000   96.916   15.683  ?   ?  0.000000 15.68257 
1 1 1  -25   19   13 o   56.007   11.005   38.908   13.625   8.2184   22.410   56.906   17.161   37.865   15.715   67.845   11.440 -29.98074 19.43849 
1 1 1  -25   19   14 o   54.341   12.221   37.417   14.854   47.597   24.793   31.717   18.552   59.512   17.205   49.553   15.027 9.958096 22.84328 
1 1 1  -25   19   15 o   55.575   11.729   38.994   14.473   80.631   23.410   13.231   18.414   79.689   13.282   37.695   14.725 41.99395 19.82986 
1 1 1  -25   19   16 o   31.473   11.704   9.9853   11.274   8.2888   22.950   10.525   12.944   37.821   15.817   32.906   12.476 4.915134 20.14494 
1 1 1  -25   20    1 o   44.721   11.968   24.376   12.511   0.0000   0.0000   24.376   12.511  ?   ?    44.721   11.968 0.000000 11.96771 
1 1 1  -25   20    2 o   81.494   7.8282   77.768   14.445   72.445   22.298   81.616   18.962   77.197   13.065   82.917   10.190 -5.719528 16.56901 
1 1 1  -25   20    3 o   22.860   8.9348   3.7376   6.7828  -5.6755   11.759   8.4314   8.3035   23.184   10.456   28.616   10.128 -5.431665 14.55704 
1 1 1  -25   20    4 o   84.579   7.8099   83.860   14.972  108.325   23.068   66.053   19.680   95.364   10.738   73.794   12.049 21.56996 16.13955 
1 1 1  -25   20    5 o   59.243   10.229   42.389   13.390   33.104   19.613   50.495   18.326   51.684   15.401   63.973   12.941 -12.28898 20.11652 
1 1 1  -25   20    6 o   30.397   11.362   8.5614   10.652  -3.2768   13.803   25.994   16.750   26.403   11.653   46.187   14.330 -19.78386 18.47013 
1 1 1  -25   20    7 o   67.541   10.699   55.260   16.014   66.802   24.914   47.133   20.905   72.601   15.444   60.942   15.053 11.65879 21.56660 
1 1 1  -25   20    8 o   60.058   10.837   44.082   14.372   32.210   23.412   51.261   18.206   51.213   17.044   64.189   12.821 -12.97565 21.32831 
1 1 1  -25   20    9 o   45.436   12.994   25.726   14.215   25.403   23.926   25.902   17.672   47.358   17.142   45.988   14.779 1.369785 22.63309 
1 1 1  -25   20   10 o   60.533   11.941   45.472   15.981   66.230   26.551   33.679   20.012   71.358   16.552   51.514   15.604 19.84392 22.74795 
1 1 1  -25   20   11 o   99.920   15.389  126.764   34.121  126.764   34.121   0.0000   0.0000   99.920   15.389  ?   ?  0.000000 15.38907 
1 1 1  -25   20   12 o   78.737   10.110   75.104   17.829   54.140   29.789   86.803   22.254   63.205   19.015   83.914   11.902 -20.70876 22.43302 
1 1 1  -25   20   13 o   50.345   12.280   32.169   14.044  -6.8358   24.519   51.215   17.133   33.617   15.135   63.863   12.147 -30.24585 19.40669 
1 1 1  -25   20   14 f   78.501   9.8268   74.887   17.298   62.816   27.320   82.964   22.348   67.966   17.447   81.418   12.361 -13.45107 21.38211 
1 1 1  -25   20   15 o   32.468   11.964   10.906   11.732   21.110   19.540   5.1535   14.671   42.673   15.485   30.890   12.758 11.78314 20.06371 
1 1 1  -25   21    1 f   23.456   9.9491   0.4898   9.2885   0.0000   0.0000   0.4898   9.2885  ?   ?    23.456   9.9491 0.000000 9.949100 
1 1 1  -25   21    2 o   23.537   9.6245   2.4711   8.2411   0.0000   0.0000   2.4711   8.2411  ?   ?    23.537   9.6245 0.000000 9.624494 
1 1 1  -25   21    3 o   35.862   11.495   14.962   10.696   0.0000   0.0000   14.962   10.696  ?   ?    35.862   11.495 0.000000 11.49501 
1 1 1  -25   21    4 o  183.310   8.1577  392.689   34.195  384.140   51.023  399.660   46.074  179.006   12.512  183.508   11.003 -4.502045 16.66196 
1 1 1  -25   21    5 o   42.100   11.325   21.778   11.167   15.278   15.410   28.967   16.206   38.150   13.764   48.314   13.892 -10.16387 19.55598 
1 1 1  -25   21    6 o  104.960   8.6869  130.004   20.715  116.128   32.950  139.072   26.637   96.254   15.456  107.704   10.940 -11.44949 18.93580 
1 1 1  -25   21    7 o  111.391   8.5243  146.382   21.602  130.716   32.257  159.121   29.088  102.763   14.061  115.028   11.172 -12.26464 17.95866 
1 1 1  -25   21    8 o   40.755   15.622   15.770   20.435   15.770   20.435   0.0000   0.0000   40.755   15.622  ?   ?  0.000000 15.62169 
1 1 1  -25   21    9 o  125.771   8.7046  187.016   24.943  165.786   39.050  201.647   32.417  114.890   15.199  129.454   11.028 -14.56416 18.77851 
1 1 1  -25   21   10 o   24.893   10.890  -1.6897   11.811  -0.7151   21.009  -2.1401   14.282   33.461   14.583   27.197   11.934 6.264343 18.84336 
1 1 1  -25   21   11 o   52.227   12.631   34.544   14.956   33.968   25.322   34.853   18.534   51.878   17.727   52.017   14.824 -0.1385803 23.10846 
1 1 1  -25   21   12 o   82.008   10.052   81.596   18.502   70.467   30.435   88.120   23.303   71.830   18.402   84.084   12.466 -12.25407 22.22722 
1 1 1  -25   21   13 o   94.565   9.7978  108.144   20.933  131.793   35.293   95.310   26.000  100.625   15.821   86.741   13.515 13.88460 20.80823 
1 1 1  -25   21   14 o   75.668   10.009   69.793   16.937  101.607   26.553   47.969   21.992   89.674   13.321   60.080   15.771 29.59452 20.64367 
1 1 1  -25   22    1 o   40.282   12.106   19.505   12.080   0.0000   0.0000   19.505   12.080  ?   ?    40.282   12.106 0.000000 12.10639 
1 1 1  -25   22    2 o   34.473   11.653   13.286   10.939   0.0000   0.0000   13.286   10.939  ?   ?    34.473   11.653 0.000000 11.65298 
1 1 1  -25   22    3 o  158.586   10.678  298.525   38.593   0.0000   0.0000  298.525   38.593  ?   ?   158.586   10.678 0.000000 10.67784 
1 1 1  -25   22    4 o  122.273   10.786  178.421   29.923   0.0000   0.0000  178.421   29.923  ?   ?   122.273   10.786 0.000000 10.78562 
1 1 1  -25   22    5 f   76.108   11.383   70.401   19.251   0.0000   0.0000   70.401   19.251  ?   ?    76.108   11.383 0.000000 11.38270 
1 1 1  -25   22    6 o  158.279   8.2439  294.342   29.809  310.231   45.974  282.817   39.156  159.923   12.643  153.569   11.199 6.353897 16.88983 
1 1 1  -25   22    7 o   22.841   10.004  -1.7674   9.9971   17.362   18.750  -9.3661   11.817   40.835   15.111   21.594   10.013 19.24073 18.12704 
1 1 1  -25   22    8 o   45.741   11.644   26.071   12.239   66.673   22.467   8.9377   14.595   72.765   13.976   33.362   13.087 39.40346 19.14664 
1 1 1  -25   22    9 o   65.029   10.415   51.562   15.002   80.689   26.441   37.734   18.218   79.512   15.057   54.286   14.403 25.22604 20.83677 
1 1 1  -25   22   10 o   63.033   11.390   49.235   15.853   24.928   26.793   62.329   19.664   47.534   17.966   70.565   12.619 -23.03109 21.95513 
1 1 1  -25   22   11 o   73.176   10.090   65.182   16.477   58.739   28.366   68.463   20.242   65.683   18.207   74.002   12.368 -8.319504 22.01068 
1 1 1  -25   22   12 o   94.919   9.1666  108.215   19.698  102.156   32.989  111.572   24.557   87.597   17.041   95.195   11.485 -7.598160 20.54989 
1 1 1  -25   22   13 o   77.879   10.370   74.127   18.054   91.905   29.926   63.954   22.638   83.477   16.223   70.231   14.540 13.24510 21.78510 
1 1 1  -25   23    1 o   61.282   8.5249   44.679   11.652   50.252   19.409   41.538   14.570   63.505   13.733   58.287   11.312 5.217590 17.79196 
1 1 1  -25   23    2 o  110.193   10.664  144.908   26.602   0.0000   0.0000  144.908   26.602  ?   ?   110.193   10.664 0.000000 10.66395 
1 1 1  -25   23    3 o   70.555   11.486   60.674   17.939   0.0000   0.0000   60.674   17.939  ?   ?    70.555   11.486 0.000000 11.48574 
1 1 1  -25   23    5 o  106.096   10.829  135.322   25.970   0.0000   0.0000  135.322   25.970  ?   ?   106.096   10.829 0.000000 10.82912 
1 1 1  -25   23    6 o   66.412   11.673   54.264   17.123   0.0000   0.0000   54.264   17.123  ?   ?    66.412   11.673 0.000000 11.67295 
1 1 1  -25   23    7 o   41.505   12.420   21.206   12.734   0.0000   0.0000   21.206   12.734  ?   ?    41.505   12.420 0.000000 12.41970 
1 1 1  -25   23    8 o   57.270   9.9535   40.019   12.594   41.011   21.623   39.511   15.492   56.206   16.010   56.095   12.380 0.1113701 20.23832 
1 1 1  -25   23    9 o   30.771   11.159   9.8088   10.146   10.225   17.047   9.5805   12.627   35.528   14.079   32.248   12.300 3.279606 18.69489 
1 1 1  -25   23   10 o   37.894   11.271   17.722   10.512  -2.2453   22.771   23.129   11.850   33.924   14.970   42.899   11.720 -8.974625 19.01217 
1 1 1  -25   23   11 o   31.617   11.576   10.338   10.956   19.210   22.600   7.6120   12.526   42.880   16.430   30.754   12.106 12.12575 20.40832 
1 1 1  -25   23   12 o   80.019   9.9681   77.803   17.890  137.614   32.941   52.782   21.306  104.106   14.170   63.535   14.889 40.57045 20.55453 
1 1 1  -25   24    1 o   76.241   11.479   70.606   19.440   0.0000   0.0000   70.606   19.440  ?   ?    76.241   11.479 0.000000 11.47864 
1 1 1  -25   24    2 o   67.435   8.4552   54.073   12.784   66.292   19.562   44.963   16.891   73.564   12.014   60.112   12.658 13.45221 17.45144 
1 1 1  -25   24    3 o  137.859   7.8784  222.990   24.795  224.893   38.733  221.669   32.274  136.081   12.558  136.290   10.409 -0.2086334 16.31055 
1 1 1  -25   24    6 o   32.563   12.174   10.233   12.230   0.0000   0.0000   10.233   12.230  ?   ?    32.563   12.174 0.000000 12.17408 
1 1 1  -25   24    7 o   61.160   12.630   47.011   17.121   0.0000   0.0000   47.011   17.121  ?   ?    61.160   12.630 0.000000 12.62955 
1 1 1  -25   24    8 o   87.089   11.253   92.871   21.941   0.0000   0.0000   92.871   21.941  ?   ?    87.089   11.253 0.000000 11.25251 
1 1 1  -25   24    9 o   81.361   11.544   81.695   20.928   0.0000   0.0000   81.695   20.928  ?   ?    81.361   11.544 0.000000 11.54412 
1 1 1  -25   24   10 o   81.355   9.3371   79.812   17.098   93.233   30.230   73.498   20.734   84.188   16.252   76.733   12.194 7.455826 20.31815 
1 1 1  -25   24   11 f   73.879   9.6544   66.205   15.960   61.194   29.097   68.361   19.088   66.760   18.415   74.230   11.596 -7.470146 21.76207 
1 1 1  -25   25    1 o   88.751   7.8863   92.812   15.878   76.321   24.370  104.979   20.931   78.080   14.135   93.733   9.8899 -15.65211 17.25128 
1 1 1  -25   25    2 o   79.440   8.3932   74.823   15.054   74.961   25.156   74.745   18.790   77.005   14.788   78.603   10.706 -1.598404 18.25628 
1 1 1  -25   25    3 o  110.318   7.8834  143.176   19.806  220.746   32.017   95.096   25.207  135.922   10.353   87.818   12.906 48.10404 16.54546 
1 1 1  -25   25    4 o   33.903   11.465   13.079   10.590   28.631   18.493   5.4899   12.918   47.925   15.086   29.968   12.125 17.95725 19.35444 
1 1 1  -25   25    5 o   89.326   11.040   96.931   22.127   0.0000   0.0000   96.931   22.127  ?   ?    89.326   11.040 0.000000 11.04006 
1 1 1  -25   25    6 o   51.962   12.924   34.289   15.331   0.0000   0.0000   34.289   15.331  ?   ?    51.962   12.924 0.000000 12.92382 
1 1 1  -25   25    7 o   42.116   12.250   22.199   12.535   0.0000   0.0000   22.199   12.535  ?   ?    42.116   12.250 0.000000 12.25012 
1 1 1  -25   25    8 o   65.037   12.214   53.126   17.541   0.0000   0.0000   53.126   17.541  ?   ?    65.037   12.214 0.000000 12.21372 
1 1 1  -25   25    9 o   53.247   12.968   36.269   15.680   0.0000   0.0000   36.269   15.680  ?   ?    53.247   12.968 0.000000 12.96795 
1 1 1  -25   26    1 o   66.561   9.3063   53.217   13.813   43.826   19.460   62.751   19.609   58.623   14.549   71.214   12.465 -12.59041 19.15873 
1 1 1  -25   26    2 o   67.085   9.3359   54.107   13.969   45.633   20.329   61.688   19.227   59.653   14.908   70.593   12.330 -10.94057 19.34636 
1 1 1  -25   26    3 o   53.570   11.249   35.608   13.374   49.067   23.098   28.820   16.404   61.345   16.191   47.811   14.044 13.53464 21.43325 
1 1 1  -25   26    4 o  109.690   8.1813  142.348   20.424  193.094   33.782  113.111   25.641  125.818   11.852   96.033   11.902 29.78526 16.79652 
1 1 1  -25   26    5 o   35.306   12.021   14.373   11.642   74.687   22.939  -6.5545   13.512   76.907   13.503   24.465   11.103 52.44217 17.48198 
1 1 1  -25   26    6 o   27.086   10.329   6.4994   8.9031   6.0972   19.517   6.6051   10.005   34.990   14.606   28.099   10.888 6.890844 18.21757 
1 1 1  -25   26    7 o   24.436   10.452   0.5112   10.402   0.0000   0.0000   0.5112   10.402  ?   ?    24.436   10.452 0.000000 10.45183 
1 1 1  -25   27    1 o   25.750   10.051   5.1075   8.5752   25.468   12.200 -14.7718   12.055   45.148   11.695   19.990   9.5247 25.15751 15.08288 
1 1 1  -25   27    2 o   28.037   10.406   7.5614   8.9035   4.3996   12.426   10.898   12.764   28.805   11.803   33.305   12.440 -4.499586 17.14828 
1 1 1  -25   27    3 o   53.369   10.576   35.237   12.482   48.197   20.343   27.412   15.808   61.008   14.716   46.527   13.817 14.48143 20.18646 
1 1 1  -25   27    4 o  109.563   8.4456  142.651   21.049  133.433   33.804  148.488   26.901  102.315   14.845  110.612   10.744 -8.296585 18.32500 
1 1 1  -25   27    5 o   43.598   12.205   23.983   12.678   3.0667   20.536   36.865   16.116   34.336   14.686   53.633   13.199 -19.29708 19.74537 
1 1 1  -25   27    6 o   42.825   12.439   23.085   12.933  -0.7827   22.358   35.086   15.854   34.112   14.951   52.307   13.218 -18.19468 19.95635 
1 1 1  -25   28    1 o   22.244   10.118  -6.0017   11.296  -6.0017   11.296   0.0000   0.0000   22.244   10.118  ?   ?  0.000000 10.11791 
1 1 1  -25   28    2 o   49.729   10.138   30.581   11.165   43.029   15.678   17.770   15.905   58.487   12.093   39.491   14.014 18.99619 18.50976 
1 1 1  -25   28    3 o  130.023   8.1420  200.323   24.147  212.054   38.295  192.581   31.111  130.625   12.959  125.877   10.888 4.748276 16.92612 
1 1 1  -25   28    4 o   93.408   8.2527  103.844   17.490  125.271   28.468   90.852   22.167  100.314   12.661   85.818   11.562 14.49570 17.14523 
1 1 1  -25   28    5 o  127.709   8.2638  193.487   24.064  182.037   38.446  200.862   30.855  119.981   14.256  128.788   10.543 -8.806534 17.73104 
1 1 1  -25   29    1 o   47.891   14.088   29.416   16.496   29.416   16.496   0.0000   0.0000   47.891   14.088  ?   ?  0.000000 14.08764 
1 1 1  -25   29    2 o   29.370   12.211   3.8891   13.563   3.8891   13.563   0.0000   0.0000   29.370   12.211  ?   ?  0.000000 12.21109 
1 1 1  -25   29    3 o   37.845   10.599   17.783   9.5598   26.708   16.077   12.902   11.890   45.855   14.006   34.158   12.117 11.69636 18.52001 
1 1 1  -25   30    1 o   73.177   8.0588   63.913   13.295   52.754   21.329   71.004   17.003   63.540   14.902   76.424   9.9404 -12.88383 17.91316 
1 1 1  -24  -46    1 o   22.181   11.342   39.523   34.975   0.0000   0.0000   39.523   34.975  ?   ?    22.181   11.342 0.000000 11.34178 
1 1 1  -24  -46    2 o   20.639   10.594   15.807   33.639   0.0000   0.0000   15.807   33.639  ?   ?    20.639   10.594 0.000000 10.59378 
1 1 1  -24  -46    3 o   21.668   11.112   41.993   36.118   0.0000   0.0000   41.993   36.118  ?   ?    21.668   11.112 0.000000 11.11244 
1 1 1  -24  -45    1 o   16.264   8.0435  -8.1001   11.058   0.0000   0.0000  -8.1001   11.058  ?   ?    16.264   8.0435 0.000000 8.043521 
1 1 1  -24  -45    2 o   22.533   11.507   28.114   34.993   0.0000   0.0000   28.114   34.993  ?   ?    22.533   11.507 0.000000 11.50714 
1 1 1  -24  -45    3 o   26.300   13.346  113.076   41.691   0.0000   0.0000  113.076   41.691  ?   ?    26.300   13.346 0.000000 13.34594 
1 1 1  -24  -45    4 o   22.321   11.417   41.139   35.750   0.0000   0.0000   41.139   35.750  ?   ?    22.321   11.417 0.000000 11.41747 
1 1 1  -24  -44    1 o   29.306   12.206   23.601   13.585   0.0000   0.0000   23.601   13.585  ?   ?    29.306   12.206 0.000000 12.20560 
1 1 1  -24  -44    2 o   20.303   9.4150   4.4577   10.454   0.0000   0.0000   4.4577   10.454  ?   ?    20.303   9.4150 0.000000 9.415008 
1 1 1  -24  -44    3 o   22.769   11.580   12.623   32.633   0.0000   0.0000   12.623   32.633  ?   ?    22.769   11.580 0.000000 11.57983 
1 1 1  -24  -44    4 o   23.236   11.711   23.338   28.933   0.0000   0.0000   23.338   28.933  ?   ?    23.236   11.711 0.000000 11.71141 
1 1 1  -24  -44    5 o   23.047   11.755   34.426   35.613   0.0000   0.0000   34.426   35.613  ?   ?    23.047   11.755 0.000000 11.75546 
1 1 1  -24  -43    1 o   22.356   10.346   4.7683   12.524   0.0000   0.0000   4.7683   12.524  ?   ?    22.356   10.346 0.000000 10.34552 
1 1 1  -24  -43    2 f   17.998   8.6098  -3.6533   10.059   0.0000   0.0000  -3.6533   10.059  ?   ?    17.998   8.6098 0.000000 8.609776 
1 1 1  -24  -43    3 f   18.586   8.9850  -4.2555   11.645   0.0000   0.0000  -4.2555   11.645  ?   ?    18.586   8.9850 0.000000 8.984979 
1 1 1  -24  -43    4 o   20.835   9.8641   2.9176   12.530   0.0000   0.0000   2.9176   12.530  ?   ?    20.835   9.8641 0.000000 9.864136 
1 1 1  -24  -43    5 o   23.351   11.842   11.457   32.471   0.0000   0.0000   11.457   32.471  ?   ?    23.351   11.842 0.000000 11.84189 
1 1 1  -24  -43    6 f   20.463   10.479 -19.8281   30.933   0.0000   0.0000 -19.8281   30.933  ?   ?    20.463   10.479 0.000000 10.47865 
1 1 1  -24  -42    1 o   30.812   11.913   19.329   11.958   0.0000   0.0000   19.329   11.958  ?   ?    30.812   11.913 0.000000 11.91347 
1 1 1  -24  -42    2 o   19.092   9.1869  -5.4223   11.837   0.0000   0.0000  -5.4223   11.837  ?   ?    19.092   9.1869 0.000000 9.186903 
1 1 1  -24  -42    3 o   21.975   10.135   3.5717   11.870   0.0000   0.0000   3.5717   11.870  ?   ?    21.975   10.135 0.000000 10.13458 
1 1 1  -24  -42    4 o   20.877   9.8431   0.6632   12.236   0.0000   0.0000   0.6632   12.236  ?   ?    20.877   9.8431 0.000000 9.843060 
1 1 1  -24  -42    5 o   30.076   11.768   20.283   11.776   0.0000   0.0000   20.283   11.776  ?   ?    30.076   11.768 0.000000 11.76779 
1 1 1  -24  -42    6 o   21.483   10.923 -21.4038   28.899   0.0000   0.0000 -21.4038   28.899  ?   ?    21.483   10.923 0.000000 10.92266 
1 1 1  -24  -42    7 o   23.166   11.722   3.4433   30.699   0.0000   0.0000   3.4433   30.699  ?   ?    23.166   11.722 0.000000 11.72201 
1 1 1  -24  -42    8 o   22.295   11.354   1.1698   32.196   0.0000   0.0000   1.1698   32.196  ?   ?    22.295   11.354 0.000000 11.35396 
1 1 1  -24  -41    1 o   23.051   11.031  -2.9653   16.544   0.0000   0.0000  -2.9653   16.544  ?   ?    23.051   11.031 0.000000 11.03099 
1 1 1  -24  -41    2 o   35.131   13.742   28.381   16.055   0.0000   0.0000   28.381   16.055  ?   ?    35.131   13.742 0.000000 13.74193 
1 1 1  -24  -41    3 o   22.467   10.576   0.5481   14.026   0.0000   0.0000   0.5481   14.026  ?   ?    22.467   10.576 0.000000 10.57587 
1 1 1  -24  -41    4 o   20.449   9.3567   1.3844   9.8465   0.0000   0.0000   1.3844   9.8465  ?   ?    20.449   9.3567 0.000000 9.356713 
1 1 1  -24  -41    5 o   19.824   9.1219   0.7519   9.5391   0.0000   0.0000   0.7519   9.5391  ?   ?    19.824   9.1219 0.000000 9.121907 
1 1 1  -24  -41    6 o   20.632   9.1352   3.8259   8.5476   0.0000   0.0000   3.8259   8.5476  ?   ?    20.632   9.1352 0.000000 9.135187 
1 1 1  -24  -41    7 o   22.210   11.237 -19.9680   28.152   0.0000   0.0000 -19.9680   28.152  ?   ?    22.210   11.237 0.000000 11.23684 
1 1 1  -24  -41    8 o   26.203   13.100   22.621   32.721   0.0000   0.0000   22.621   32.721  ?   ?    26.203   13.100 0.000000 13.10045 
1 1 1  -24  -41    9 o   24.744   12.481   17.306   33.192   0.0000   0.0000   17.306   33.192  ?   ?    24.744   12.481 0.000000 12.48052 
1 1 1  -24  -40    1 o   37.077   13.880   27.320   15.907   0.0000   0.0000   27.320   15.907  ?   ?    37.077   13.880 0.000000 13.87981 
1 1 1  -24  -40    2 o   28.401   12.755   10.964   17.290   0.0000   0.0000   10.964   17.290  ?   ?    28.401   12.755 0.000000 12.75475 
1 1 1  -24  -40    3 o   28.971   12.023   14.030   13.113   0.0000   0.0000   14.030   13.113  ?   ?    28.971   12.023 0.000000 12.02270 
1 1 1  -24  -40    4 o   35.195   12.813   24.707   13.393   0.0000   0.0000   24.707   13.393  ?   ?    35.195   12.813 0.000000 12.81256 
1 1 1  -24  -40    5 f   33.311   11.823   20.921   11.321   0.0000   0.0000   20.921   11.321  ?   ?    33.311   11.823 0.000000 11.82278 
1 1 1  -24  -40    6 o   28.381   10.897   14.265   9.9549   0.0000   0.0000   14.265   9.9549  ?   ?    28.381   10.897 0.000000 10.89709 
1 1 1  -24  -40    7 o   20.305   9.3019   1.2481   9.7703   0.0000   0.0000   1.2481   9.7703  ?   ?    20.305   9.3019 0.000000 9.301856 
1 1 1  -24  -40    8 o   28.760   14.184   28.444   33.558   0.0000   0.0000   28.444   33.558  ?   ?    28.760   14.184 0.000000 14.18388 
1 1 1  -24  -40    9 o   29.105   14.353   37.953   34.333   0.0000   0.0000   37.953   34.333  ?   ?    29.105   14.353 0.000000 14.35303 
1 1 1  -24  -39    1 o   30.756   12.311   13.881   13.163   0.0000   0.0000   13.881   13.163  ?   ?    30.756   12.311 0.000000 12.31092 
1 1 1  -24  -39    2 o   36.322   13.028   22.947   13.782   0.0000   0.0000   22.947   13.782  ?   ?    36.322   13.028 0.000000 13.02752 
1 1 1  -24  -39    3 o   44.572   14.093   37.390   16.123   0.0000   0.0000   37.390   16.123  ?   ?    44.572   14.093 0.000000 14.09345 
1 1 1  -24  -39    4 o   21.533   9.9608  -1.5551   11.594   0.0000   0.0000  -1.5551   11.594  ?   ?    21.533   9.9608 0.000000 9.960839 
1 1 1  -24  -39    5 o   24.244   10.522   5.8576   10.841   0.0000   0.0000   5.8576   10.841  ?   ?    24.244   10.522 0.000000 10.52161 
1 1 1  -24  -39    6 o   31.012   12.351   17.746   13.182   0.0000   0.0000   17.746   13.182  ?   ?    31.012   12.351 0.000000 12.35098 
1 1 1  -24  -39    7 o   42.807   13.397   36.890   14.606   0.0000   0.0000   36.890   14.606  ?   ?    42.807   13.397 0.000000 13.39725 
1 1 1  -24  -39    8 o   24.482   12.265 -14.8219   29.376   0.0000   0.0000 -14.8219   29.376  ?   ?    24.482   12.265 0.000000 12.26530 
1 1 1  -24  -39   10 o   31.317   15.243   46.340   35.033   0.0000   0.0000   46.340   35.033  ?   ?    31.317   15.243 0.000000 15.24266 
1 1 1  -24  -39   11 o   26.286   12.917   13.526   26.997   0.0000   0.0000   13.526   26.997  ?   ?    26.286   12.917 0.000000 12.91653 
1 1 1  -24  -38    1 o   31.000   12.259   12.915   12.898   0.0000   0.0000   12.915   12.898  ?   ?    31.000   12.259 0.000000 12.25867 
1 1 1  -24  -38    2 o   22.945   10.439  -1.1972   12.034   0.0000   0.0000  -1.1972   12.034  ?   ?    22.945   10.439 0.000000 10.43915 
1 1 1  -24  -38    3 o   71.717   10.787   74.326   17.186   0.0000   0.0000   74.326   17.186  ?   ?    71.717   10.787 0.000000 10.78742 
1 1 1  -24  -38    4 o   60.572   13.570   60.896   18.375   0.0000   0.0000   60.896   18.375  ?   ?    60.572   13.570 0.000000 13.57004 
1 1 1  -24  -38    5 o   44.568   13.048   34.184   14.180   0.0000   0.0000   34.184   14.180  ?   ?    44.568   13.048 0.000000 13.04812 
1 1 1  -24  -38    6 o   65.742   11.119   66.401   16.161   0.0000   0.0000   66.401   16.161  ?   ?    65.742   11.119 0.000000 11.11917 
1 1 1  -24  -38    7 o   33.955   16.035   30.134   32.721   0.0000   0.0000   30.134   32.721  ?   ?    33.955   16.035 0.000000 16.03540 
1 1 1  -24  -38    8 o   66.538   13.988   82.137   20.659   0.0000   0.0000   82.137   20.659  ?   ?    66.538   13.988 0.000000 13.98845 
1 1 1  -24  -38    9 o   20.317   9.3177  -0.0524   9.8404   0.0000   0.0000  -0.0524   9.8404  ?   ?    20.317   9.3177 0.000000 9.317705 
1 1 1  -24  -38   10 o   26.303   13.080  -2.1377   30.821   0.0000   0.0000  -2.1377   30.821  ?   ?    26.303   13.080 0.000000 13.08048 
1 1 1  -24  -38   11 o   24.978   12.503  -8.7375   30.203   0.0000   0.0000  -8.7375   30.203  ?   ?    24.978   12.503 0.000000 12.50251 
1 1 1  -24  -38   12 o   30.253   14.818   37.964   34.652   0.0000   0.0000   37.964   34.652  ?   ?    30.253   14.818 0.000000 14.81813 
1 1 1  -24  -37    1 o   38.759   12.778   22.451   13.166   0.0000   0.0000   22.451   13.166  ?   ?    38.759   12.778 0.000000 12.77764 
1 1 1  -24  -37    2 o   45.740   12.971   32.097   14.224   0.0000   0.0000   32.097   14.224  ?   ?    45.740   12.971 0.000000 12.97054 
1 1 1  -24  -37    3 o   47.643   12.150   34.052   13.309   0.0000   0.0000   34.052   13.309  ?   ?    47.643   12.150 0.000000 12.14979 
1 1 1  -24  -37    4 o   42.146   18.119   39.441   31.561   0.0000   0.0000   39.441   31.561  ?   ?    42.146   18.119 0.000000 18.11939 
1 1 1  -24  -37    5 o   29.716   11.805   11.738   12.012   0.0000   0.0000   11.738   12.012  ?   ?    29.716   11.805 0.000000 11.80473 
1 1 1  -24  -37    7 o   32.584   13.098   17.397   14.964   0.0000   0.0000   17.397   14.964  ?   ?    32.584   13.098 0.000000 13.09763 
1 1 1  -24  -37    8 o   27.600   11.682   9.8061   12.759   0.0000   0.0000   9.8061   12.759  ?   ?    27.600   11.682 0.000000 11.68160 
1 1 1  -24  -37    9 o   51.524   13.306   47.380   15.825   0.0000   0.0000   47.380   15.825  ?   ?    51.524   13.306 0.000000 13.30570 
1 1 1  -24  -37   10 o   20.906   9.5531   0.1295   10.220   0.0000   0.0000   0.1295   10.220  ?   ?    20.906   9.5531 0.000000 9.553095 
1 1 1  -24  -37   11 o   28.235   13.922   6.3535   32.279   0.0000   0.0000   6.3535   32.279  ?   ?    28.235   13.922 0.000000 13.92233 
1 1 1  -24  -37   12 o   33.253   15.972   46.562   35.397   0.0000   0.0000   46.562   35.397  ?   ?    33.253   15.972 0.000000 15.97155 
1 1 1  -24  -37   13 o   26.253   13.104  -0.0001   32.141   0.0000   0.0000  -0.0001   32.141  ?   ?    26.253   13.104 0.000000 13.10392 
1 1 1  -24  -36    1 o   34.966   15.919   4.2141   28.048   0.0000   0.0000   4.2141   28.048  ?   ?    34.966   15.919 0.000000 15.91938 
1 1 1  -24  -36    2 o   27.149   13.187 -24.8065   25.863   0.0000   0.0000 -24.8065   25.863  ?   ?    27.149   13.187 0.000000 13.18738 
1 1 1  -24  -36    3 o   24.609   10.536   3.0351   10.588   0.0000   0.0000   3.0351   10.588  ?   ?    24.609   10.536 0.000000 10.53586 
1 1 1  -24  -36    4 f   59.907   12.017   51.621   15.929   0.0000   0.0000   51.621   15.929  ?   ?    59.907   12.017 0.000000 12.01710 
1 1 1  -24  -36    5 o   42.857   18.258   37.121   31.519   0.0000   0.0000   37.121   31.519  ?   ?    42.857   18.258 0.000000 18.25830 
1 1 1  -24  -36    6 o   48.128   14.201   38.516   16.741   0.0000   0.0000   38.516   16.741  ?   ?    48.128   14.201 0.000000 14.20111 
1 1 1  -24  -36    7 o   24.549   11.137   0.0001   13.577   0.0000   0.0000   0.0001   13.577  ?   ?    24.549   11.137 0.000000 11.13713 
1 1 1  -24  -36    8 o   29.839   12.139   12.013   13.029   0.0000   0.0000   12.013   13.029  ?   ?    29.839   12.139 0.000000 12.13904 
1 1 1  -24  -36    9 o   35.620   12.266   21.003   12.130   0.0000   0.0000   21.003   12.130  ?   ?    35.620   12.266 0.000000 12.26586 
1 1 1  -24  -36   10 o   67.622   11.691   71.727   17.468   0.0000   0.0000   71.727   17.468  ?   ?    67.622   11.691 0.000000 11.69102 
1 1 1  -24  -36   11 o   46.375   13.561   40.064   15.324   0.0000   0.0000   40.064   15.324  ?   ?    46.375   13.561 0.000000 13.56067 
1 1 1  -24  -36   12 o   24.061   10.767   4.7687   12.200   0.0000   0.0000   4.7687   12.200  ?   ?    24.061   10.767 0.000000 10.76656 
1 1 1  -24  -36   13 o   31.784   14.967   27.955   28.140   0.0000   0.0000   27.955   28.140  ?   ?    31.784   14.967 0.000000 14.96719 
1 1 1  -24  -36   14 o   29.475   14.135   19.815   27.478   0.0000   0.0000   19.815   27.478  ?   ?    29.475   14.135 0.000000 14.13458 
1 1 1  -24  -35    1 o   45.639   11.444   28.166   11.950   0.0000   0.0000   28.166   11.950  ?   ?    45.639   11.444 0.000000 11.44372 
1 1 1  -24  -35    2 o   32.983   15.363  -6.6449   28.316   0.0000   0.0000  -6.6449   28.316  ?   ?    32.983   15.363 0.000000 15.36312 
1 1 1  -24  -35    3 o   43.719   18.328   28.688   30.931   0.0000   0.0000   28.688   30.931  ?   ?    43.719   18.328 0.000000 18.32775 
1 1 1  -24  -35    4 o   32.351   15.119  -5.1608   27.793   0.0000   0.0000  -5.1608   27.793  ?   ?    32.351   15.119 0.000000 15.11880 
1 1 1  -24  -35    5 o   43.434   12.116   27.215   12.518   0.0000   0.0000   27.215   12.518  ?   ?    43.434   12.116 0.000000 12.11585 
1 1 1  -24  -35    6 o   34.908   12.794   17.288   13.386   0.0000   0.0000   17.288   13.386  ?   ?    34.908   12.794 0.000000 12.79352 
1 1 1  -24  -35    7 o   35.350   13.469   18.406   15.131   0.0000   0.0000   18.406   15.131  ?   ?    35.350   13.469 0.000000 13.46879 
1 1 1  -24  -35    8 o   35.199   13.417   18.959   15.019   0.0000   0.0000   18.959   15.019  ?   ?    35.199   13.417 0.000000 13.41679 
1 1 1  -24  -35    9 o   25.833   11.317   4.0612   12.799   0.0000   0.0000   4.0612   12.799  ?   ?    25.833   11.317 0.000000 11.31740 
1 1 1  -24  -35   10 o   24.613   10.955   2.6193   12.454   0.0000   0.0000   2.6193   12.454  ?   ?    24.613   10.955 0.000000 10.95493 
1 1 1  -24  -35   11 o   28.916   11.418   11.967   11.174   0.0000   0.0000   11.967   11.174  ?   ?    28.916   11.418 0.000000 11.41778 
1 1 1  -24  -35   12 o   31.918   12.029   16.971   11.991   0.0000   0.0000   16.971   11.991  ?   ?    31.918   12.029 0.000000 12.02910 
1 1 1  -24  -35   13 o   52.469   13.202   49.287   15.864   0.0000   0.0000   49.287   15.864  ?   ?    52.469   13.202 0.000000 13.20198 
1 1 1  -24  -35   14 o   44.104   19.510   94.096   38.899   0.0000   0.0000   94.096   38.899  ?   ?    44.104   19.510 0.000000 19.50970 
1 1 1  -24  -35   15 o   29.469   14.402   16.434   32.202   0.0000   0.0000   16.434   32.202  ?   ?    29.469   14.402 0.000000 14.40245 
1 1 1  -24  -34    1 o   29.532   11.703   7.8183   11.779   0.0000   0.0000   7.8183   11.779  ?   ?    29.532   11.703 0.000000 11.70306 
1 1 1  -24  -34    2 o   42.817   12.541   24.855   13.097   0.0000   0.0000   24.855   13.097  ?   ?    42.817   12.541 0.000000 12.54093 
1 1 1  -24  -34    3 o   61.084   20.845   66.416   35.013   0.0000   0.0000   66.416   35.013  ?   ?    61.084   20.845 0.000000 20.84502 
1 1 1  -24  -34    5 o   23.543   10.158   1.3753   9.9885   0.0000   0.0000   1.3753   9.9885  ?   ?    23.543   10.158 0.000000 10.15815 
1 1 1  -24  -34    6 o   65.389   10.609   57.027   15.358   0.0000   0.0000   57.027   15.358  ?   ?    65.389   10.609 0.000000 10.60854 
1 1 1  -24  -34    7 o   56.502   11.828   44.907   14.829   0.0000   0.0000   44.907   14.829  ?   ?    56.502   11.828 0.000000 11.82830 
1 1 1  -24  -34    8 o   68.268   12.865   68.156   19.396   0.0000   0.0000   68.156   19.396  ?   ?    68.268   12.865 0.000000 12.86514 
1 1 1  -24  -34    9 o   33.097   13.225   14.742   15.165   0.0000   0.0000   14.742   15.165  ?   ?    33.097   13.225 0.000000 13.22543 
1 1 1  -24  -34   10 o   64.625   11.591   60.691   16.541   0.0000   0.0000   60.691   16.541  ?   ?    64.625   11.591 0.000000 11.59064 
1 1 1  -24  -34   11 o   51.300   13.097   42.248   15.453   0.0000   0.0000   42.248   15.453  ?   ?    51.300   13.097 0.000000 13.09699 
1 1 1  -24  -34   12 o   40.512   13.381   28.489   14.437   0.0000   0.0000   28.489   14.437  ?   ?    40.512   13.381 0.000000 13.38121 
1 1 1  -24  -34   13 o   39.683   13.525   28.749   14.740   0.0000   0.0000   28.749   14.740  ?   ?    39.683   13.525 0.000000 13.52533 
1 1 1  -24  -34   14 f   21.368   9.9591  -2.5483   11.928   0.0000   0.0000  -2.5483   11.928  ?   ?    21.368   9.9591 0.000000 9.959074 
1 1 1  -24  -34   15 o   41.767   18.784   76.686   37.649   0.0000   0.0000   76.686   37.649  ?   ?    41.767   18.784 0.000000 18.78399 
1 1 1  -24  -34   16 o   22.641   11.434 -37.1310   28.359   0.0000   0.0000 -37.1310   28.359  ?   ?    22.641   11.434 0.000000 11.43384 
1 1 1  -24  -33    1 o   60.987   11.383   47.549   15.329   0.0000   0.0000   47.549   15.329  ?   ?    60.987   11.383 0.000000 11.38285 
1 1 1  -24  -33    2 o   77.342   20.324   92.806   36.499   0.0000   0.0000   92.806   36.499  ?   ?    77.342   20.324 0.000000 20.32442 
1 1 1  -24  -33    3 o   24.765   10.963  -1.6110   12.306   0.0000   0.0000  -1.6110   12.306  ?   ?    24.765   10.963 0.000000 10.96316 
1 1 1  -24  -33    4 o   82.144   20.246  108.641   37.877   0.0000   0.0000  108.641   37.877  ?   ?    82.144   20.246 0.000000 20.24615 
1 1 1  -24  -33    5 o   64.609   21.178   74.240   36.189   0.0000   0.0000   74.240   36.189  ?   ?    64.609   21.178 0.000000 21.17812 
1 1 1  -24  -33    6 o   45.281   12.503   28.497   13.405   0.0000   0.0000   28.497   13.405  ?   ?    45.281   12.503 0.000000 12.50278 
1 1 1  -24  -33    7 o   43.995   12.698   27.404   13.516   0.0000   0.0000   27.404   13.516  ?   ?    43.995   12.698 0.000000 12.69818 
1 1 1  -24  -33    8 o   35.145   11.538   16.857   10.739   0.0000   0.0000   16.857   10.739  ?   ?    35.145   11.538 0.000000 11.53759 
1 1 1  -24  -33    9 o   43.645   13.093   28.434   14.138   0.0000   0.0000   28.434   14.138  ?   ?    43.645   13.093 0.000000 13.09304 
1 1 1  -24  -33   10 o   74.387   11.263   77.096   18.606   0.0000   0.0000   77.096   18.606  ?   ?    74.387   11.263 0.000000 11.26308 
1 1 1  -24  -33   11 o   29.360   12.142   9.3817   13.311   0.0000   0.0000   9.3817   13.311  ?   ?    29.360   12.142 0.000000 12.14201 
1 1 1  -24  -33   12 o   38.124   13.211   23.443   14.081   0.0000   0.0000   23.443   14.081  ?   ?    38.124   13.211 0.000000 13.21121 
1 1 1  -24  -33   13 o   21.612   10.022  -3.6959   11.847   0.0000   0.0000  -3.6959   11.847  ?   ?    21.612   10.022 0.000000 10.02240 
1 1 1  -24  -33   14 o   26.602   11.564   6.7760   13.139   0.0000   0.0000   6.7760   13.139  ?   ?    26.602   11.564 0.000000 11.56351 
1 1 1  -24  -33   15 o   71.717   11.172   79.118   17.769   0.0000   0.0000   79.118   17.769  ?   ?    71.717   11.172 0.000000 11.17170 
1 1 1  -24  -33   16 o   28.117   13.805  -2.1253   30.642   0.0000   0.0000  -2.1253   30.642  ?   ?    28.117   13.805 0.000000 13.80489 
1 1 1  -24  -33   17 o   26.091   12.958 -11.9939   29.861   0.0000   0.0000 -11.9939   29.861  ?   ?    26.091   12.958 0.000000 12.95826 
1 1 1  -24  -32    1 o   58.005   20.210   47.473   32.974   0.0000   0.0000   47.473   32.974  ?   ?    58.005   20.210 0.000000 20.21031 
1 1 1  -24  -32    2 o  118.464   9.6533  170.846   25.989   0.0000   0.0000  170.846   25.989  ?   ?   118.464   9.6533 0.000000 9.653276 
1 1 1  -24  -32    3 o   32.045   11.423   11.621   10.579   0.0000   0.0000   11.621   10.579  ?   ?    32.045   11.423 0.000000 11.42291 
1 1 1  -24  -32    4 o   42.400   17.976   14.949   30.297   0.0000   0.0000   14.949   30.297  ?   ?    42.400   17.976 0.000000 17.97593 
1 1 1  -24  -32    5 o   76.378   21.202   94.751   38.436   0.0000   0.0000   94.751   38.436  ?   ?    76.378   21.202 0.000000 21.20232 
1 1 1  -24  -32    6 o   32.844   15.373 -13.0816   28.926   0.0000   0.0000 -13.0816   28.926  ?   ?    32.844   15.373 0.000000 15.37349 
1 1 1  -24  -32    7 o   96.873   8.5165  116.080   18.721   0.0000   0.0000  116.080   18.721  ?   ?    96.873   8.5165 0.000000 8.516470 
1 1 1  -24  -32    8 o   26.781   10.775   6.1013   10.138   0.0000   0.0000   6.1013   10.138  ?   ?    26.781   10.775 0.000000 10.77526 
1 1 1  -24  -32    9 o   21.566   9.7990  -3.5965   10.561   0.0000   0.0000  -3.5965   10.561  ?   ?    21.566   9.7990 0.000000 9.799040 
1 1 1  -24  -32   10 o   25.224   11.167   0.4183   12.768   0.0000   0.0000   0.4183   12.768  ?   ?    25.224   11.167 0.000000 11.16677 
1 1 1  -24  -32   11 o   52.148   14.139   42.156   17.325   0.0000   0.0000   42.156   17.325  ?   ?    52.148   14.139 0.000000 14.13936 
1 1 1  -24  -32   12 o   31.590   11.832   13.376   11.562   0.0000   0.0000   13.376   11.562  ?   ?    31.590   11.832 0.000000 11.83158 
1 1 1  -24  -32   13 o   18.667   9.0043 -12.8020   11.536   0.0000   0.0000 -12.8020   11.536  ?   ?    18.667   9.0043 0.000000 9.004297 
1 1 1  -24  -32   14 o   56.476   12.564   49.581   15.846   0.0000   0.0000   49.581   15.846  ?   ?    56.476   12.564 0.000000 12.56358 
1 1 1  -24  -32   15 o  100.074   9.4815  139.470   21.492   0.0000   0.0000  139.470   21.492  ?   ?   100.074   9.4815 0.000000 9.481472 
1 1 1  -24  -32   16 o   30.131   11.758   14.041   11.730   0.0000   0.0000   14.041   11.730  ?   ?    30.131   11.758 0.000000 11.75775 
1 1 1  -24  -32   17 o   29.091   14.181   2.1239   30.655   0.0000   0.0000   2.1239   30.655  ?   ?    29.091   14.181 0.000000 14.18127 
1 1 1  -24  -32   18 o   31.897   14.978   21.809   27.832   0.0000   0.0000   21.809   27.832  ?   ?    31.897   14.978 0.000000 14.97805 
1 1 1  -24  -31    1 o   87.406   10.147   92.805   19.955   0.0000   0.0000   92.805   19.955  ?   ?    87.406   10.147 0.000000 10.14718 
1 1 1  -24  -31    2 o   34.062   12.727   11.842   13.363   0.0000   0.0000   11.842   13.363  ?   ?    34.062   12.727 0.000000 12.72750 
1 1 1  -24  -31    3 o   73.160   10.272   65.864   16.754   0.0000   0.0000   65.864   16.754  ?   ?    73.160   10.272 0.000000 10.27246 
1 1 1  -24  -31    4 o   47.677   11.830   29.233   12.868   0.0000   0.0000   29.233   12.868  ?   ?    47.677   11.830 0.000000 11.83021 
1 1 1  -24  -31    5 o   53.551   11.890   37.065   14.216   0.0000   0.0000   37.065   14.216  ?   ?    53.551   11.890 0.000000 11.88990 
1 1 1  -24  -31    6 o   52.324   19.952   39.033   33.221   0.0000   0.0000   39.033   33.221  ?   ?    52.324   19.952 0.000000 19.95192 
1 1 1  -24  -31    7 o   43.545   18.317   19.481   31.058   0.0000   0.0000   19.481   31.058  ?   ?    43.545   18.317 0.000000 18.31694 
1 1 1  -24  -31    8 o   92.711   9.0997  106.866   19.091   0.0000   0.0000  106.866   19.091  ?   ?    92.711   9.0997 0.000000 9.099745 
1 1 1  -24  -31    9 o   82.793   9.3190   86.403   17.381   0.0000   0.0000   86.403   17.381  ?   ?    82.793   9.3190 0.000000 9.319046 
1 1 1  -24  -31   10 o   20.234   8.8543  -0.3680   7.8142   0.0000   0.0000  -0.3680   7.8142  ?   ?    20.234   8.8543 0.000000 8.854299 
1 1 1  -24  -31   12 o   32.255   13.084   11.817   15.084   0.0000   0.0000   11.817   15.084  ?   ?    32.255   13.084 0.000000 13.08370 
1 1 1  -24  -31   13 o   47.498   12.167   33.100   13.306   0.0000   0.0000   33.100   13.306  ?   ?    47.498   12.167 0.000000 12.16733 
1 1 1  -24  -31   14 o   50.295   13.062   39.127   15.192   0.0000   0.0000   39.127   15.192  ?   ?    50.295   13.062 0.000000 13.06166 
1 1 1  -24  -31   15 o   45.394   13.408   33.825   14.917   0.0000   0.0000   33.825   14.917  ?   ?    45.394   13.408 0.000000 13.40775 
1 1 1  -24  -31   16 o   25.956   10.955   6.6831   11.169   0.0000   0.0000   6.6831   11.169  ?   ?    25.956   10.955 0.000000 10.95517 
1 1 1  -24  -31   17 o   30.953   12.340   14.990   13.173   0.0000   0.0000   14.990   13.173  ?   ?    30.953   12.340 0.000000 12.34047 
1 1 1  -24  -31   18 o   26.592   12.886  -5.3147   24.316   0.0000   0.0000  -5.3147   24.316  ?   ?    26.592   12.886 0.000000 12.88609 
1 1 1  -24  -31   19 f   26.802   13.255 -10.9235   30.017   0.0000   0.0000 -10.9235   30.017  ?   ?    26.802   13.255 0.000000 13.25474 
1 1 1  -24  -30    1 o   31.640   11.695   9.9336   11.226   0.0000   0.0000   9.9336   11.226  ?   ?    31.640   11.695 0.000000 11.69545 
1 1 1  -24  -30    2 o   78.624   9.7591   74.649   17.213   0.0000   0.0000   74.649   17.213  ?   ?    78.624   9.7591 0.000000 9.759095 
1 1 1  -24  -30    3 o   48.312   12.040   29.563   13.286   0.0000   0.0000   29.563   13.286  ?   ?    48.312   12.040 0.000000 12.03997 
1 1 1  -24  -30    4 o   80.717   9.3894   78.807   17.050   0.0000   0.0000   78.807   17.050  ?   ?    80.717   9.3894 0.000000 9.389351 
1 1 1  -24  -30    5 o   48.191   11.938   29.704   13.120   0.0000   0.0000   29.704   13.120  ?   ?    48.191   11.938 0.000000 11.93782 
1 1 1  -24  -30    6 o   73.390   10.163   66.547   16.640   0.0000   0.0000   66.547   16.640  ?   ?    73.390   10.163 0.000000 10.16254 
1 1 1  -24  -30    7 o   48.652   19.250   29.290   31.823   0.0000   0.0000   29.290   31.823  ?   ?    48.652   19.250 0.000000 19.25012 
1 1 1  -24  -30    8 o   96.415   19.142  138.028   40.817   0.0000   0.0000  138.028   40.817  ?   ?    96.415   19.142 0.000000 19.14231 
1 1 1  -24  -30    9 o   81.437   9.5824   82.914   17.547   0.0000   0.0000   82.914   17.547  ?   ?    81.437   9.5824 0.000000 9.582373 
1 1 1  -24  -30   10 o   35.328   12.535   15.740   12.724   0.0000   0.0000   15.740   12.724  ?   ?    35.328   12.535 0.000000 12.53458 
1 1 1  -24  -30   11 o   52.001   11.924   36.860   13.911   0.0000   0.0000   36.860   13.911  ?   ?    52.001   11.924 0.000000 11.92410 
1 1 1  -24  -30   12 o   95.638   10.174  119.082   21.964   0.0000   0.0000  119.082   21.964  ?   ?    95.638   10.174 0.000000 10.17385 
1 1 1  -24  -30   13 o   60.239   13.258   52.832   17.811   0.0000   0.0000   52.832   17.811  ?   ?    60.239   13.258 0.000000 13.25812 
1 1 1  -24  -30   14 o   32.231   11.937   13.804   11.704   0.0000   0.0000   13.804   11.704  ?   ?    32.231   11.937 0.000000 11.93669 
1 1 1  -24  -30   15 o   35.944   12.977   19.364   13.702   0.0000   0.0000   19.364   13.702  ?   ?    35.944   12.977 0.000000 12.97729 
1 1 1  -24  -30   16 o   15.422   7.5920 -16.3826   9.4646   0.0000   0.0000 -16.3826   9.4646  ?   ?    15.422   7.5920 0.000000 7.592008 
1 1 1  -24  -30   17 o   41.880   13.389   29.788   14.519   0.0000   0.0000   29.788   14.519  ?   ?    41.880   13.389 0.000000 13.38942 
1 1 1  -24  -30   18 o   19.465   9.0914  -4.4832   10.026   0.0000   0.0000  -4.4832   10.026  ?   ?    19.465   9.0914 0.000000 9.091429 
1 1 1  -24  -30   19 o   23.577   11.807 -34.1067   27.090   0.0000   0.0000 -34.1067   27.090  ?   ?    23.577   11.807 0.000000 11.80696 
1 1 1  -24  -30   20 o   21.890   11.056 -44.9432   26.580   0.0000   0.0000 -44.9432   26.580  ?   ?    21.890   11.056 0.000000 11.05647 
1 1 1  -24  -29    1 o  179.909   10.241  385.406   42.062   0.0000   0.0000  385.406   42.062  ?   ?   179.909   10.241 0.000000 10.24084 
1 1 1  -24  -29    2 o  180.494   8.1556  383.022   33.659   0.0000   0.0000  383.022   33.659  ?   ?   180.494   8.1556 0.000000 8.155599 
1 1 1  -24  -29    3 o   99.602   8.6973  117.781   19.660   0.0000   0.0000  117.781   19.660  ?   ?    99.602   8.6973 0.000000 8.697320 
1 1 1  -24  -29    4 o  151.152   8.0231  269.572   27.701   0.0000   0.0000  269.572   27.701  ?   ?   151.152   8.0231 0.000000 8.023092 
1 1 1  -24  -29    5 o   84.106   9.6931   85.506   18.348   0.0000   0.0000   85.506   18.348  ?   ?    84.106   9.6931 0.000000 9.693076 
1 1 1  -24  -29    6 o   69.377   9.6629   58.671   14.952   0.0000   0.0000   58.671   14.952  ?   ?    69.377   9.6629 0.000000 9.662850 
1 1 1  -24  -29    7 o  105.049   10.392  135.162   24.699   0.0000   0.0000  135.162   24.699  ?   ?   105.049   10.392 0.000000 10.39212 
1 1 1  -24  -29    9 o   60.305   20.665   56.451   34.417   0.0000   0.0000   56.451   34.417  ?   ?    60.305   20.665 0.000000 20.66475 
1 1 1  -24  -29   10 o   35.865   13.155   15.276   14.157   0.0000   0.0000   15.276   14.157  ?   ?    35.865   13.155 0.000000 13.15479 
1 1 1  -24  -29   11 o   33.061   11.465   13.498   10.605   0.0000   0.0000   13.498   10.605  ?   ?    33.061   11.465 0.000000 11.46497 
1 1 1  -24  -29   12 o   85.721   9.1931   92.443   17.783   0.0000   0.0000   92.443   17.783  ?   ?    85.721   9.1931 0.000000 9.193072 
1 1 1  -24  -29   13 o   41.998   13.254   25.203   14.267   0.0000   0.0000   25.203   14.267  ?   ?    41.998   13.254 0.000000 13.25440 
1 1 1  -24  -29   14 o   31.071   11.945   11.434   11.972   0.0000   0.0000   11.434   11.972  ?   ?    31.071   11.945 0.000000 11.94494 
1 1 1  -24  -29   15 o   27.782   11.666   6.2470   12.564   0.0000   0.0000   6.2470   12.564  ?   ?    27.782   11.666 0.000000 11.66599 
1 1 1  -24  -29   16 o   48.046   19.645   52.719   34.332   0.0000   0.0000   52.719   34.332  ?   ?    48.046   19.645 0.000000 19.64504 
1 1 1  -24  -29   17 o   24.838   11.007   2.0738   12.433   0.0000   0.0000   2.0738   12.433  ?   ?    24.838   11.007 0.000000 11.00650 
1 1 1  -24  -29   18 o   59.940   12.071   54.861   16.012   0.0000   0.0000   54.861   16.012  ?   ?    59.940   12.071 0.000000 12.07067 
1 1 1  -24  -29   19 o   42.038   18.524   53.076   34.750   0.0000   0.0000   53.076   34.750  ?   ?    42.038   18.524 0.000000 18.52442 
1 1 1  -24  -29   20 o   34.072   16.029   23.554   32.138   0.0000   0.0000   23.554   32.138  ?   ?    34.072   16.029 0.000000 16.02912 
1 1 1  -24  -28    1 o   97.298   10.448  113.205   22.939   0.0000   0.0000  113.205   22.939  ?   ?    97.298   10.448 0.000000 10.44762 
1 1 1  -24  -28    2 o   48.370   14.345   29.173   17.046   0.0000   0.0000   29.173   17.046  ?   ?    48.370   14.345 0.000000 14.34455 
1 1 1  -24  -28    3 o   21.876   10.047  -7.7094   11.498   0.0000   0.0000  -7.7094   11.498  ?   ?    21.876   10.047 0.000000 10.04714 
1 1 1  -24  -28    4 o  109.173   8.3954  140.773   20.850   0.0000   0.0000  140.773   20.850  ?   ?   109.173   8.3954 0.000000 8.395394 
1 1 1  -24  -28    5 o   19.663   9.2171  -9.9918   10.461   0.0000   0.0000  -9.9918   10.461  ?   ?    19.663   9.2171 0.000000 9.217107 
1 1 1  -24  -28    6 o   47.323   12.618   28.369   13.938   0.0000   0.0000   28.369   13.938  ?   ?    47.323   12.618 0.000000 12.61784 
1 1 1  -24  -28    7 o   81.839   9.8669   81.243   18.138   0.0000   0.0000   81.243   18.138  ?   ?    81.839   9.8669 0.000000 9.866898 
1 1 1  -24  -28    8 o  103.472   8.7893  128.499   20.652   0.0000   0.0000  128.499   20.652  ?   ?   103.472   8.7893 0.000000 8.789320 
1 1 1  -24  -28    9 o   68.299   20.748   69.935   35.344   0.0000   0.0000   69.935   35.344  ?   ?    68.299   20.748 0.000000 20.74783 
1 1 1  -24  -28   10 o   66.313   20.894   68.408   35.466   0.0000   0.0000   68.408   35.466  ?   ?    66.313   20.894 0.000000 20.89360 
1 1 1  -24  -28   11 o  121.773   8.3810  180.124   23.254   0.0000   0.0000  180.124   23.254  ?   ?   121.773   8.3810 0.000000 8.380973 
1 1 1  -24  -28   12 o   51.912   19.791   42.152   32.684   0.0000   0.0000   42.152   32.684  ?   ?    51.912   19.791 0.000000 19.79118 
1 1 1  -24  -28   13 o   77.200   8.9897   74.674   15.612   0.0000   0.0000   74.674   15.612  ?   ?    77.200   8.9897 0.000000 8.989674 
1 1 1  -24  -28   14 o   62.388   12.257   53.465   16.904   0.0000   0.0000   53.465   16.904  ?   ?    62.388   12.257 0.000000 12.25698 
1 1 1  -24  -28   15 o   76.103   11.382   78.529   19.248   0.0000   0.0000   78.529   19.248  ?   ?    76.103   11.382 0.000000 11.38194 
1 1 1  -24  -28   16 o   51.704   11.769   37.898   13.635   0.0000   0.0000   37.898   13.635  ?   ?    51.704   11.769 0.000000 11.76878 
1 1 1  -24  -28   17 o   54.181   12.583   43.657   15.329   0.0000   0.0000   43.657   15.329  ?   ?    54.181   12.583 0.000000 12.58282 
1 1 1  -24  -28   18 o   93.013   9.2239  115.869   19.409   0.0000   0.0000  115.869   19.409  ?   ?    93.013   9.2239 0.000000 9.223884 
1 1 1  -24  -28   19 o   21.305   9.6707  -1.3196   10.254   0.0000   0.0000  -1.3196   10.254  ?   ?    21.305   9.6707 0.000000 9.670664 
1 1 1  -24  -28   20 o   25.161   12.508 -29.3008   28.070   0.0000   0.0000 -29.3008   28.070  ?   ?    25.161   12.508 0.000000 12.50777 
1 1 1  -24  -28   21 o   33.723   15.933   20.470   32.376   0.0000   0.0000   20.470   32.376  ?   ?    33.723   15.933 0.000000 15.93319 
1 1 1  -24  -28   22 o   32.159   15.385   18.866   32.140   0.0000   0.0000   18.866   32.140  ?   ?    32.159   15.385 0.000000 15.38525 
1 1 1  -24  -27    1 o  182.188   8.0198  387.616   33.413   0.0000   0.0000  387.616   33.413  ?   ?   182.188   8.0198 0.000000 8.019768 
1 1 1  -24  -27    2 o   62.119   14.259   48.416   19.875   0.0000   0.0000   48.416   19.875  ?   ?    62.119   14.259 0.000000 14.25884 
1 1 1  -24  -27    3 o   55.773   14.836   39.315   19.298   0.0000   0.0000   39.315   19.298  ?   ?    55.773   14.836 0.000000 14.83601 
1 1 1  -24  -27    4 o   42.548   12.891   22.129   13.656   0.0000   0.0000   22.129   13.656  ?   ?    42.548   12.891 0.000000 12.89064 
1 1 1  -24  -27    5 o   32.363   12.408   9.1694   12.893   0.0000   0.0000   9.1694   12.893  ?   ?    32.363   12.408 0.000000 12.40760 
1 1 1  -24  -27    6 o   45.928   12.453   26.387   13.439   0.0000   0.0000   26.387   13.439  ?   ?    45.928   12.453 0.000000 12.45317 
1 1 1  -24  -27    7 o   81.668   9.6611   80.282   17.738   0.0000   0.0000   80.282   17.738  ?   ?    81.668   9.6611 0.000000 9.661106 
1 1 1  -24  -27    8 o   68.850   10.720   58.232   16.369   0.0000   0.0000   58.232   16.369  ?   ?    68.850   10.720 0.000000 10.72007 
1 1 1  -24  -27    9 o   42.263   12.960   22.523   13.749   0.0000   0.0000   22.523   13.749  ?   ?    42.263   12.960 0.000000 12.96023 
1 1 1  -24  -27   10 o   51.197   18.453   34.538   27.689   0.0000   0.0000   34.538   27.689  ?   ?    51.197   18.453 0.000000 18.45287 
1 1 1  -24  -27   11 o   68.670   20.714   72.413   35.317   0.0000   0.0000   72.413   35.317  ?   ?    68.670   20.714 0.000000 20.71448 
1 1 1  -24  -27   12 o   59.988   11.333   46.415   15.015   0.0000   0.0000   46.415   15.015  ?   ?    59.988   11.333 0.000000 11.33338 
1 1 1  -24  -27   13 o   26.271   11.114   2.8958   11.539   0.0000   0.0000   2.8958   11.539  ?   ?    26.271   11.114 0.000000 11.11363 
1 1 1  -24  -27   14 o   18.338   8.7302 -10.9661   10.085   0.0000   0.0000 -10.9661   10.085  ?   ?    18.338   8.7302 0.000000 8.730225 
1 1 1  -24  -27   15 f   59.874   12.358   49.384   16.400   0.0000   0.0000   49.384   16.400  ?   ?    59.874   12.358 0.000000 12.35786 
1 1 1  -24  -27   16 o   18.120   8.4609  -6.3849   8.6741   0.0000   0.0000  -6.3849   8.6741  ?   ?    18.120   8.4609 0.000000 8.460912 
1 1 1  -24  -27   17 o   62.170   10.873   52.756   14.932   0.0000   0.0000   52.756   14.932  ?   ?    62.170   10.873 0.000000 10.87297 
1 1 1  -24  -27   18 o   45.860   19.126   45.424   33.425   0.0000   0.0000   45.424   33.425  ?   ?    45.860   19.126 0.000000 19.12643 
1 1 1  -24  -27   19 o   44.867   19.110   48.726   34.514   0.0000   0.0000   48.726   34.514  ?   ?    44.867   19.110 0.000000 19.11001 
1 1 1  -24  -27   20 o   33.311   13.167   17.140   14.874   0.0000   0.0000   17.140   14.874  ?   ?    33.311   13.167 0.000000 13.16689 
1 1 1  -24  -27   21 o   48.609   19.292   66.415   32.056   0.0000   0.0000   66.415   32.056  ?   ?    48.609   19.292 0.000000 19.29248 
1 1 1  -24  -27   22 o   30.354   14.637   3.2586   30.433   0.0000   0.0000   3.2586   30.433  ?   ?    30.354   14.637 0.000000 14.63736 
1 1 1  -24  -27   23 o   38.561   17.606   51.508   34.615   0.0000   0.0000   51.508   34.615  ?   ?    38.561   17.606 0.000000 17.60578 
1 1 1  -24  -26    1 o  136.421   8.1011  217.328   25.221   0.0000   0.0000  217.328   25.221  ?   ?   136.421   8.1011 0.000000 8.101087 
1 1 1  -24  -26    2 o   37.513   13.080   15.324   13.814   0.0000   0.0000   15.324   13.814  ?   ?    37.513   13.080 0.000000 13.08025 
1 1 1  -24  -26    3 o   74.378   11.714   67.085   19.313   0.0000   0.0000   67.085   19.313  ?   ?    74.378   11.714 0.000000 11.71413 
1 1 1  -24  -26    4 o   77.311   11.680   72.507   20.055   0.0000   0.0000   72.507   20.055  ?   ?    77.311   11.680 0.000000 11.67980 
1 1 1  -24  -26    5 o  103.610   8.2772  126.328   19.497   0.0000   0.0000  126.328   19.497  ?   ?   103.610   8.2772 0.000000 8.277237 
1 1 1  -24  -26    6 o   51.846   11.374   33.222   13.146   0.0000   0.0000   33.222   13.146  ?   ?    51.846   11.374 0.000000 11.37386 
1 1 1  -24  -26    7 o   87.558   8.9945   91.170   17.798   0.0000   0.0000   91.170   17.798  ?   ?    87.558   8.9945 0.000000 8.994542 
1 1 1  -24  -26    8 o   97.635   8.7362  113.284   19.347   0.0000   0.0000  113.284   19.347  ?   ?    97.635   8.7362 0.000000 8.736219 
1 1 1  -24  -26    9 o   44.691   12.737   25.186   13.682   0.0000   0.0000   25.186   13.682  ?   ?    44.691   12.737 0.000000 12.73720 
1 1 1  -24  -26   10 o   91.186   9.2667  100.166   19.102   0.0000   0.0000  100.166   19.102  ?   ?    91.186   9.2667 0.000000 9.266733 
1 1 1  -24  -26   11 o  100.618   18.265  139.819   40.579   0.0000   0.0000  139.819   40.579  ?   ?   100.618   18.265 0.000000 18.26511 
1 1 1  -24  -26   12 o   65.750   20.722   66.075   34.882   0.0000   0.0000   66.075   34.882  ?   ?    65.750   20.722 0.000000 20.72152 
1 1 1  -24  -26   13 o  109.938   8.4957  146.878   21.245   0.0000   0.0000  146.878   21.245  ?   ?   109.938   8.4957 0.000000 8.495650 
1 1 1  -24  -26   14 o   35.852   12.449   16.119   12.506   0.0000   0.0000   16.119   12.506  ?   ?    35.852   12.449 0.000000 12.44935 
1 1 1  -24  -26   15 o   53.839   10.768   38.006   12.825   0.0000   0.0000   38.006   12.825  ?   ?    53.839   10.768 0.000000 10.76756 
1 1 1  -24  -26   16 o   21.975   9.6538  -0.4235   9.3705   0.0000   0.0000  -0.4235   9.3705  ?   ?    21.975   9.6538 0.000000 9.653779 
1 1 1  -24  -26   18 o   31.970   15.052  -5.6729   28.433   0.0000   0.0000  -5.6729   28.433  ?   ?    31.970   15.052 0.000000 15.05187 
1 1 1  -24  -26   19 o   61.874   13.610   58.632   18.780   0.0000   0.0000   58.632   18.780  ?   ?    61.874   13.610 0.000000 13.61022 
1 1 1  -24  -26   20 o   20.699   9.7526  -7.4842   11.978   0.0000   0.0000  -7.4842   11.978  ?   ?    20.699   9.7526 0.000000 9.752644 
1 1 1  -24  -26   21 o   29.664   11.941   11.626   12.456   0.0000   0.0000   11.626   12.456  ?   ?    29.664   11.941 0.000000 11.94058 
1 1 1  -24  -26   22 o   37.375   17.072   30.855   32.597   0.0000   0.0000   30.855   32.597  ?   ?    37.375   17.072 0.000000 17.07195 
1 1 1  -24  -26   23 o   36.674   16.891   34.012   32.812   0.0000   0.0000   34.012   32.812  ?   ?    36.674   16.891 0.000000 16.89063 
1 1 1  -24  -25    1 o   92.887   7.9078  100.900   16.679   0.0000   0.0000  100.900   16.679  ?   ?    92.887   7.9078 0.000000 7.907779 
1 1 1  -24  -25    2 o  187.178   8.2238  408.331   35.202   0.0000   0.0000  408.331   35.202  ?   ?   187.178   8.2238 0.000000 8.223839 
1 1 1  -24  -25    3 o  139.350   7.8308  226.453   24.915   0.0000   0.0000  226.453   24.915  ?   ?   139.350   7.8308 0.000000 7.830808 
1 1 1  -24  -25    4 o  139.717   10.540  231.093   33.511   0.0000   0.0000  231.093   33.511  ?   ?   139.717   10.540 0.000000 10.54038 
1 1 1  -24  -25    5 o  183.184   10.719  397.583   44.818   0.0000   0.0000  397.583   44.818  ?   ?   183.184   10.719 0.000000 10.71942 
1 1 1  -24  -25    6 o   64.862   11.353   51.294   16.266   0.0000   0.0000   51.294   16.266  ?   ?    64.862   11.353 0.000000 11.35283 
1 1 1  -24  -25    7 o   20.879   9.5300  -6.1817   10.133   0.0000   0.0000  -6.1817   10.133  ?   ?    20.879   9.5300 0.000000 9.530048 
1 1 1  -24  -25    8 o  109.335   7.9867  140.597   19.880   0.0000   0.0000  140.597   19.880  ?   ?   109.335   7.9867 0.000000 7.986720 
1 1 1  -24  -25    9 f  172.058   8.2302  348.627   32.368   0.0000   0.0000  348.627   32.368  ?   ?   172.058   8.2302 0.000000 8.230156 
1 1 1  -24  -25   10 o   20.968   9.7830 -10.0136   11.559   0.0000   0.0000 -10.0136   11.559  ?   ?    20.968   9.7830 0.000000 9.783038 
1 1 1  -24  -25   11 o  169.760   8.3073  341.960   32.231   0.0000   0.0000  341.960   32.231  ?   ?   169.760   8.3073 0.000000 8.307266 
1 1 1  -24  -25   12 o   45.732   17.651   23.623   26.218   0.0000   0.0000   23.623   26.218  ?   ?    45.732   17.651 0.000000 17.65149 
1 1 1  -24  -25   13 o   53.728   19.908   40.423   32.565   0.0000   0.0000   40.423   32.565  ?   ?    53.728   19.908 0.000000 19.90832 
1 1 1  -24  -25   14 o   83.581   8.8474   85.602   16.695   0.0000   0.0000   85.602   16.695  ?   ?    83.581   8.8474 0.000000 8.847369 
1 1 1  -24  -25   15 o   55.396   10.754   39.664   13.164   0.0000   0.0000   39.664   13.164  ?   ?    55.396   10.754 0.000000 10.75378 
1 1 1  -24  -25   16 o   29.556   11.039   9.6804   10.050   0.0000   0.0000   9.6804   10.050  ?   ?    29.556   11.039 0.000000 11.03881 
1 1 1  -24  -25   18 f   20.411   9.1660  -2.1426   8.9282   0.0000   0.0000  -2.1426   8.9282  ?   ?    20.411   9.1660 0.000000 9.166004 
1 1 1  -24  -25   19 f   31.572   11.798   12.802   11.482   0.0000   0.0000   12.802   11.482  ?   ?    31.572   11.798 0.000000 11.79776 
1 1 1  -24  -25   20 o   34.577   11.850   17.224   11.318   0.0000   0.0000   17.224   11.318  ?   ?    34.577   11.850 0.000000 11.84997 
1 1 1  -24  -25   21 o   39.706   12.349   24.420   12.430   0.0000   0.0000   24.420   12.430  ?   ?    39.706   12.349 0.000000 12.34857 
1 1 1  -24  -25   22 o   20.287   9.2502  -2.1535   9.5157   0.0000   0.0000  -2.1535   9.5157  ?   ?    20.287   9.2502 0.000000 9.250187 
1 1 1  -24  -25   23 o   29.721   14.369  -4.3032   29.793   0.0000   0.0000  -4.3032   29.793  ?   ?    29.721   14.369 0.000000 14.36908 
1 1 1  -24  -25   24 f   51.512   19.210   75.498   30.411   0.0000   0.0000   75.498   30.411  ?   ?    51.512   19.210 0.000000 19.20968 
1 1 1  -24  -24    1 o  147.347   8.1099  252.763   27.289  283.016   36.704  215.373   40.804  155.198   10.376  134.144   13.450 21.05424 16.98735 
1 1 1  -24  -24    2 o  116.442   7.4315  157.760   19.734   0.0000   0.0000  157.760   19.734  ?   ?   116.442   7.4315 0.000000 7.431521 
1 1 1  -24  -24    3 o   86.867   8.7858   88.744   17.256   0.0000   0.0000   88.744   17.256  ?   ?    86.867   8.7858 0.000000 8.785783 
1 1 1  -24  -24    4 o   85.620   9.5408   86.716   18.409   0.0000   0.0000   86.716   18.409  ?   ?    85.620   9.5408 0.000000 9.540810 
1 1 1  -24  -24    5 o   50.528   13.779   31.587   16.397   0.0000   0.0000   31.587   16.397  ?   ?    50.528   13.779 0.000000 13.77904 
1 1 1  -24  -24    6 o   42.490   14.929   19.901   18.015   0.0000   0.0000   19.901   18.015  ?   ?    42.490   14.929 0.000000 14.92875 
1 1 1  -24  -24    7 o  113.553   8.3243  151.383   21.519   0.0000   0.0000  151.383   21.519  ?   ?   113.553   8.3243 0.000000 8.324315 
1 1 1  -24  -24    8 o  130.138   7.9371  198.421   23.566   0.0000   0.0000  198.421   23.566  ?   ?   130.138   7.9371 0.000000 7.937057 
1 1 1  -24  -24    9 o   41.060   12.794   20.392   13.335   0.0000   0.0000   20.392   13.335  ?   ?    41.060   12.794 0.000000 12.79351 
1 1 1  -24  -24   10 o  154.450   7.9966  280.514   28.217   0.0000   0.0000  280.514   28.217  ?   ?   154.450   7.9966 0.000000 7.996603 
1 1 1  -24  -24   11 o  104.041   7.9364  127.969   18.786   0.0000   0.0000  127.969   18.786  ?   ?   104.041   7.9364 0.000000 7.936364 
1 1 1  -24  -24   12 o   87.292   8.6642   91.246   17.110   0.0000   0.0000   91.246   17.110  ?   ?    87.292   8.6642 0.000000 8.664168 
1 1 1  -24  -24   13 o   53.911   19.849   38.749   32.283   0.0000   0.0000   38.749   32.283  ?   ?    53.911   19.849 0.000000 19.84931 
1 1 1  -24  -24   14 o   49.350   19.210   30.878   31.251   0.0000   0.0000   30.878   31.251  ?   ?    49.350   19.210 0.000000 19.21000 
1 1 1  -24  -24   15 o   49.676   12.314   32.660   13.953   0.0000   0.0000   32.660   13.953  ?   ?    49.676   12.314 0.000000 12.31412 
1 1 1  -24  -24   16 o   46.768   10.940   28.635   11.519   0.0000   0.0000   28.635   11.519  ?   ?    46.768   10.940 0.000000 10.93955 
1 1 1  -24  -24   17 o   81.720   10.619   86.215   19.424   0.0000   0.0000   86.215   19.424  ?   ?    81.720   10.619 0.000000 10.61941 
1 1 1  -24  -24   18 o   43.866   12.966   27.292   13.946   0.0000   0.0000   27.292   13.946  ?   ?    43.866   12.966 0.000000 12.96622 
1 1 1  -24  -24   19 o   34.725   12.204   16.262   12.040   0.0000   0.0000   16.262   12.040  ?   ?    34.725   12.204 0.000000 12.20406 
1 1 1  -24  -24   20 o   47.583   12.766   33.565   14.213   0.0000   0.0000   33.565   14.213  ?   ?    47.583   12.766 0.000000 12.76614 
1 1 1  -24  -24   21 o   44.695   12.906   30.748   13.959   0.0000   0.0000   30.748   13.959  ?   ?    44.695   12.906 0.000000 12.90558 
1 1 1  -24  -24   22 o   25.459   11.116   3.6073   12.256   0.0000   0.0000   3.6073   12.256  ?   ?    25.459   11.116 0.000000 11.11587 
1 1 1  -24  -24   23 o   31.126   11.579   13.950   11.036   0.0000   0.0000   13.950   11.036  ?   ?    31.126   11.579 0.000000 11.57883 
1 1 1  -24  -24   24 o   21.390   10.560 -24.0487   18.759   0.0000   0.0000 -24.0487   18.759  ?   ?    21.390   10.560 0.000000 10.55983 
1 1 1  -24  -24   25 o   29.363   13.729   7.9032   22.958   0.0000   0.0000   7.9032   22.958  ?   ?    29.363   13.729 0.000000 13.72857 
1 1 1  -24  -23    1 o  162.299   11.983  311.073   44.268   0.0000   0.0000  311.073   44.268  ?   ?   162.299   11.983 0.000000 11.98258 
1 1 1  -24  -23    2 o   67.104   9.3893   53.413   14.049   33.710   19.267   75.782   20.529   52.484   15.165   79.561   11.597 -27.07734 19.09053 
1 1 1  -24  -23    3 f  167.741   12.618  334.102   48.165   0.0000   0.0000  334.102   48.165  ?   ?   167.741   12.618 0.000000 12.61780 
1 1 1  -24  -23    4 f  236.690   8.6808  652.731   47.022   0.0000   0.0000  652.731   47.022  ?   ?   236.690   8.6808 0.000000 8.680775 
1 1 1  -24  -23    5 o  104.785   8.5669  128.636   20.399   0.0000   0.0000  128.636   20.399  ?   ?   104.785   8.5669 0.000000 8.566905 
1 1 1  -24  -23    6 o   77.544   12.884   73.203   22.100   0.0000   0.0000   73.203   22.100  ?   ?    77.544   12.884 0.000000 12.88391 
1 1 1  -24  -23    7 o   43.397   14.970   21.211   18.070   0.0000   0.0000   21.211   18.070  ?   ?    43.397   14.970 0.000000 14.96974 
1 1 1  -24  -23    8 o  151.199   8.1228  267.413   28.051   0.0000   0.0000  267.413   28.051  ?   ?   151.199   8.1228 0.000000 8.122755 
1 1 1  -24  -23    9 o  135.312   8.1338  214.575   25.114   0.0000   0.0000  214.575   25.114  ?   ?   135.312   8.1338 0.000000 8.133791 
1 1 1  -24  -23   10 o   93.099   8.8095  102.629   18.578   0.0000   0.0000  102.629   18.578  ?   ?    93.099   8.8095 0.000000 8.809520 
1 1 1  -24  -23   11 o  167.618   7.9658  330.129   30.521   0.0000   0.0000  330.129   30.521  ?   ?   167.618   7.9658 0.000000 7.965765 
1 1 1  -24  -23   12 o  203.602   13.682  513.573   63.489   0.0000   0.0000  513.573   63.489  ?   ?   203.602   13.682 0.000000 13.68192 
1 1 1  -24  -23   13 o  101.660   8.1870  122.989   18.919   0.0000   0.0000  122.989   18.919  ?   ?   101.660   8.1870 0.000000 8.187027 
1 1 1  -24  -23   14 f   51.477   18.407   35.003   27.492   0.0000   0.0000   35.003   27.492  ?   ?    51.477   18.407 0.000000 18.40731 
1 1 1  -24  -23   15 o   92.300   19.335  124.358   39.599   0.0000   0.0000  124.358   39.599  ?   ?    92.300   19.335 0.000000 19.33493 
1 1 1  -24  -23   17 o   57.181   11.187   42.714   14.138   0.0000   0.0000   42.714   14.138  ?   ?    57.181   11.187 0.000000 11.18658 
1 1 1  -24  -23   18 f   23.538   10.387  -0.7902   10.960   0.0000   0.0000  -0.7902   10.960  ?   ?    23.538   10.387 0.000000 10.38664 
1 1 1  -24  -23   19 o   25.546   10.950   2.5693   11.463   0.0000   0.0000   2.5693   11.463  ?   ?    25.546   10.950 0.000000 10.95043 
1 1 1  -24  -23   20 o   19.496   9.0306  -5.5839   9.5768   0.0000   0.0000  -5.5839   9.5768  ?   ?    19.496   9.0306 0.000000 9.030611 
1 1 1  -24  -23   21 o   35.659   12.744   18.220   13.176   0.0000   0.0000   18.220   13.176  ?   ?    35.659   12.744 0.000000 12.74395 
1 1 1  -24  -23   22 o   23.771   10.271   2.6492   10.239   0.0000   0.0000   2.6492   10.239  ?   ?    23.771   10.271 0.000000 10.27093 
1 1 1  -24  -23   23 o   14.561   7.1931 -16.5522   8.7539   0.0000   0.0000 -16.5522   8.7539  ?   ?    14.561   7.1931 0.000000 7.193139 
1 1 1  -24  -23   24 o   25.567   10.692   6.2314   10.488   0.0000   0.0000   6.2314   10.488  ?   ?    25.567   10.692 0.000000 10.69216 
1 1 1  -24  -23   25 o   29.235   13.586   5.5492   21.948   0.0000   0.0000   5.5492   21.948  ?   ?    29.235   13.586 0.000000 13.58639 
1 1 1  -24  -23   26 o   24.757   11.957  -8.0303   20.502   0.0000   0.0000  -8.0303   20.502  ?   ?    24.757   11.957 0.000000 11.95709 
1 1 1  -24  -22    2 f  180.687   12.092  384.957   49.800   0.0000   0.0000  384.957   49.800  ?   ?   180.687   12.092 0.000000 12.09240 
1 1 1  -24  -22    3 o  174.270   8.0502  352.811   32.074  354.711   44.067  350.670   46.773  173.695   11.125  172.385   11.909 1.309509 16.29722 
1 1 1  -24  -22    4 o  178.291   8.1897  369.637   33.384  364.799   45.465  375.297   49.177  175.978   11.330  178.162   12.113 -2.184341 16.58576 
1 1 1  -24  -22    5 o   70.247   10.478   58.942   16.359   0.0000   0.0000   58.942   16.359  ?   ?    70.247   10.478 0.000000 10.47831 
1 1 1  -24  -22    6 f  135.452   8.3124  214.071   25.687   0.0000   0.0000  214.071   25.687  ?   ?   135.452   8.3124 0.000000 8.312439 
1 1 1  -24  -22    7 o  282.020   12.399  944.328   79.965   0.0000   0.0000  944.328   79.965  ?   ?   282.020   12.399 0.000000 12.39897 
1 1 1  -24  -22    8 o  155.578   10.503  285.976   37.240   0.0000   0.0000  285.976   37.240  ?   ?   155.578   10.503 0.000000 10.50300 
1 1 1  -24  -22    9 o  145.270   8.1305  246.809   26.968   0.0000   0.0000  246.809   26.968  ?   ?   145.270   8.1305 0.000000 8.130456 
1 1 1  -24  -22   10 o  157.597   8.2310  290.857   29.634   0.0000   0.0000  290.857   29.634  ?   ?   157.597   8.2310 0.000000 8.230950 
1 1 1  -24  -22   11 o  127.754   8.0967  191.703   23.591   0.0000   0.0000  191.703   23.591  ?   ?   127.754   8.0967 0.000000 8.096714 
1 1 1  -24  -22   12 o  135.796   7.8793  216.790   24.423   0.0000   0.0000  216.790   24.423  ?   ?   135.796   7.8793 0.000000 7.879254 
1 1 1  -24  -22   13 f  120.014   8.0591  170.293   22.044   0.0000   0.0000  170.293   22.044  ?   ?   120.014   8.0591 0.000000 8.059082 
1 1 1  -24  -22   14 o  113.188   7.8827  152.022   20.326   0.0000   0.0000  152.022   20.326  ?   ?   113.188   7.8827 0.000000 7.882733 
1 1 1  -24  -22   15 f   63.858   16.534   56.118   24.393   0.0000   0.0000   56.118   24.393  ?   ?    63.858   16.534 0.000000 16.53439 
1 1 1  -24  -22   16 o   48.252   17.192   31.357   23.959   0.0000   0.0000   31.357   23.959  ?   ?    48.252   17.192 0.000000 17.19167 
1 1 1  -24  -22   17 o   43.543   12.220   25.128   12.693   0.0000   0.0000   25.128   12.693  ?   ?    43.543   12.220 0.000000 12.22007 
1 1 1  -24  -22   18 o   83.814   9.1682   87.562   17.329   0.0000   0.0000   87.562   17.329  ?   ?    83.814   9.1682 0.000000 9.168170 
1 1 1  -24  -22   19 o   66.875   10.704   58.394   15.857   0.0000   0.0000   58.394   15.857  ?   ?    66.875   10.704 0.000000 10.70395 
1 1 1  -24  -22   20 f   30.680   11.975   10.323   12.169   0.0000   0.0000   10.323   12.169  ?   ?    30.680   11.975 0.000000 11.97463 
1 1 1  -24  -22   21 o   52.127   11.649   38.040   13.570   0.0000   0.0000   38.040   13.570  ?   ?    52.127   11.649 0.000000 11.64919 
1 1 1  -24  -22   22 o   37.321   11.310   19.909   10.511   0.0000   0.0000   19.909   10.511  ?   ?    37.321   11.310 0.000000 11.30982 
1 1 1  -24  -22   23 f   50.744   11.265   37.040   12.762   0.0000   0.0000   37.040   12.762  ?   ?    50.744   11.265 0.000000 11.26479 
1 1 1  -24  -22   24 o   37.817   11.937   21.747   11.571   0.0000   0.0000   21.747   11.571  ?   ?    37.817   11.937 0.000000 11.93673 
1 1 1  -24  -22   25 o   38.659   11.987   23.543   11.722   0.0000   0.0000   23.543   11.722  ?   ?    38.659   11.987 0.000000 11.98676 
1 1 1  -24  -22   26 o   26.028   12.466  -5.6440   21.220   0.0000   0.0000  -5.6440   21.220  ?   ?    26.028   12.466 0.000000 12.46564 
1 1 1  -24  -22   27 o   25.935   12.471  -4.6711   21.727   0.0000   0.0000  -4.6711   21.727  ?   ?    25.935   12.471 0.000000 12.47123 
1 1 1  -24  -21    1 o   80.558   13.664   78.324   24.333   0.0000   0.0000   78.324   24.333  ?   ?    80.558   13.664 0.000000 13.66422 
1 1 1  -24  -21    2 o   46.763   14.422   25.931   16.996   0.0000   0.0000   25.931   16.996  ?   ?    46.763   14.422 0.000000 14.42242 
1 1 1  -24  -21    3 o  130.743   12.075  202.103   35.782   0.0000   0.0000  202.103   35.782  ?   ?   130.743   12.075 0.000000 12.07479 
1 1 1  -24  -21    4 f  200.197   8.3246  465.585   38.121  465.711   52.122  465.439   55.900  199.043   11.472  198.598   12.339 0.4443665 16.84782 
1 1 1  -24  -21    5 o  153.760   8.1602  274.969   28.661  267.201   38.527  284.595   42.888  150.594   11.241  155.092   12.160 -4.497589 16.55965 
1 1 1  -24  -21    6 o  240.061   8.7760  671.000   48.215   0.0000   0.0000  671.000   48.215  ?   ?   240.061   8.7760 0.000000 8.775964 
1 1 1  -24  -21    7 o   64.118   10.950   49.512   15.518   0.0000   0.0000   49.512   15.518  ?   ?    64.118   10.950 0.000000 10.94999 
1 1 1  -24  -21    8 o   81.279   12.666   80.005   22.831   0.0000   0.0000   80.005   22.831  ?   ?    81.279   12.666 0.000000 12.66589 
1 1 1  -24  -21    9 o   55.536   13.508   38.275   17.030   0.0000   0.0000   38.275   17.030  ?   ?    55.536   13.508 0.000000 13.50769 
1 1 1  -24  -21   10 o  100.130   8.9377  118.149   20.300   0.0000   0.0000  118.149   20.300  ?   ?   100.130   8.9377 0.000000 8.937676 
1 1 1  -24  -21   11 f  151.819   8.0629  269.726   27.961   0.0000   0.0000  269.726   27.961  ?   ?   151.819   8.0629 0.000000 8.062947 
1 1 1  -24  -21   12 o   64.982   10.613   51.304   15.264   0.0000   0.0000   51.304   15.264  ?   ?    64.982   10.613 0.000000 10.61289 
1 1 1  -24  -21   13 o   72.280   9.2382   62.661   14.958   0.0000   0.0000   62.661   14.958  ?   ?    72.280   9.2382 0.000000 9.238161 
1 1 1  -24  -21   14 f   47.536   17.227   26.717   24.173   0.0000   0.0000   26.717   24.173  ?   ?    47.536   17.227 0.000000 17.22662 
1 1 1  -24  -21   15 o  157.975   7.8874  295.851   28.474   0.0000   0.0000  295.851   28.474  ?   ?   157.975   7.8874 0.000000 7.887444 
1 1 1  -24  -21   16 o   72.339   17.636   73.641   28.977   0.0000   0.0000   73.641   28.977  ?   ?    72.339   17.636 0.000000 17.63562 
1 1 1  -24  -21   18 o  174.385   8.1017  368.254   32.300   0.0000   0.0000  368.254   32.300  ?   ?   174.385   8.1017 0.000000 8.101723 
1 1 1  -24  -21   19 o   62.822   10.255   50.671   14.260   0.0000   0.0000   50.671   14.260  ?   ?    62.822   10.255 0.000000 10.25519 
1 1 1  -24  -21   20 o   90.943   10.091  106.207   20.684   0.0000   0.0000  106.207   20.684  ?   ?    90.943   10.091 0.000000 10.09090 
1 1 1  -24  -21   21 o   46.601   12.733   31.118   13.987   0.0000   0.0000   31.118   13.987  ?   ?    46.601   12.733 0.000000 12.73310 
1 1 1  -24  -21   22 o   65.961   9.9582   57.752   14.589   0.0000   0.0000   57.752   14.589  ?   ?    65.961   9.9582 0.000000 9.958155 
1 1 1  -24  -21   23 o   29.701   11.347   10.971   10.759   0.0000   0.0000   10.971   10.759  ?   ?    29.701   11.347 0.000000 11.34735 
1 1 1  -24  -21   24 o   35.833   11.989   19.005   11.580   0.0000   0.0000   19.005   11.580  ?   ?    35.833   11.989 0.000000 11.98881 
1 1 1  -24  -21   25 o   39.138   11.983   23.546   11.760   0.0000   0.0000   23.546   11.760  ?   ?    39.138   11.983 0.000000 11.98348 
1 1 1  -24  -21   26 o   45.271   11.690   31.853   12.216   0.0000   0.0000   31.853   12.216  ?   ?    45.271   11.690 0.000000 11.69017 
1 1 1  -24  -21   27 o   34.697   15.475   24.151   24.987   0.0000   0.0000   24.151   24.987  ?   ?    34.697   15.475 0.000000 15.47536 
1 1 1  -24  -21   28 o   32.725   14.845   19.051   24.116   0.0000   0.0000   19.051   24.116  ?   ?    32.725   14.845 0.000000 14.84502 
1 1 1  -24  -20    1 o  168.674   7.8674  329.435   30.337  284.752   41.156  382.604   44.895  155.847   11.603  181.003   10.870 -25.15584 15.89887 
1 1 1  -24  -20    2 o  200.955   12.091  473.882   55.442   0.0000   0.0000  473.882   55.442  ?   ?   200.955   12.091 0.000000 12.09068 
1 1 1  -24  -20    3 o   85.077   13.535   87.116   25.514   0.0000   0.0000   87.116   25.514  ?   ?    85.077   13.535 0.000000 13.53468 
1 1 1  -24  -20    4 o  183.849   11.858  397.447   49.709   0.0000   0.0000  397.447   49.709  ?   ?   183.849   11.858 0.000000 11.85772 
1 1 1  -24  -20    5 o  316.681   9.8809  1169.18   71.645  1239.63   99.661  1093.82  103.068  323.786   13.456  303.083   14.880 20.70334 20.06157 
1 1 1  -24  -20    6 o   84.628   8.6957   84.010   16.630   76.992   22.781   92.017   24.333   79.891   12.877   87.618   12.466 -7.727226 17.92198 
1 1 1  -24  -20    7 o  190.615   12.693  430.507   55.150   0.0000   0.0000  430.507   55.150  ?   ?   190.615   12.693 0.000000 12.69314 
1 1 1  -24  -20    8 o  182.685   8.0668  388.197   33.700   0.0000   0.0000  388.197   33.700  ?   ?   182.685   8.0668 0.000000 8.066796 
1 1 1  -24  -20    9 o   67.054   12.503   54.820   18.513   0.0000   0.0000   54.820   18.513  ?   ?    67.054   12.503 0.000000 12.50326 
1 1 1  -24  -20   10 o  151.831   10.600  272.470   36.664   0.0000   0.0000  272.470   36.664  ?   ?   151.831   10.600 0.000000 10.60031 
1 1 1  -24  -20   11 o  115.991   8.5462  157.876   22.565   0.0000   0.0000  157.876   22.565  ?   ?   115.991   8.5462 0.000000 8.546173 
1 1 1  -24  -20   12 o  134.686   8.1451  212.615   25.031   0.0000   0.0000  212.615   25.031  ?   ?   134.686   8.1451 0.000000 8.145098 
1 1 1  -24  -20   13 o  122.203   13.852  183.794   38.122   0.0000   0.0000  183.794   38.122  ?   ?   122.203   13.852 0.000000 13.85206 
1 1 1  -24  -20   14 o   34.354   12.380   12.522   12.462   0.0000   0.0000   12.522   12.462  ?   ?    34.354   12.380 0.000000 12.37981 
1 1 1  -24  -20   15 o   69.914   9.8377   59.463   15.332   0.0000   0.0000   59.463   15.332  ?   ?    69.914   9.8377 0.000000 9.837734 
1 1 1  -24  -20   16 o   85.441   8.8753   88.061   17.131   0.0000   0.0000   88.061   17.131  ?   ?    85.441   8.8753 0.000000 8.875265 
1 1 1  -24  -20   17 o   67.564   18.029   65.455   28.442   0.0000   0.0000   65.455   28.442  ?   ?    67.564   18.029 0.000000 18.02877 
1 1 1  -24  -20   18 o   23.465   9.8608   2.0005   8.9873   0.0000   0.0000   2.0005   8.9873  ?   ?    23.465   9.8608 0.000000 9.860815 
1 1 1  -24  -20   19 o   19.249   8.9099  -6.3414   9.2967   0.0000   0.0000  -6.3414   9.2967  ?   ?    19.249   8.9099 0.000000 8.909871 
1 1 1  -24  -20   20 o  101.098   8.1983  125.647   18.838   0.0000   0.0000  125.647   18.838  ?   ?   101.098   8.1983 0.000000 8.198333 
1 1 1  -24  -20   21 o  110.018   9.8288  154.947   24.528   0.0000   0.0000  154.947   24.528  ?   ?   110.018   9.8288 0.000000 9.828770 
1 1 1  -24  -20   22 o   24.926   10.694   2.6064   10.949   0.0000   0.0000   2.6064   10.949  ?   ?    24.926   10.694 0.000000 10.69368 
1 1 1  -24  -20   23 o   20.949   9.5655  -3.5306   10.221   0.0000   0.0000  -3.5306   10.221  ?   ?    20.949   9.5655 0.000000 9.565498 
1 1 1  -24  -20   24 o   36.973   12.072   20.051   11.763   0.0000   0.0000   20.051   11.763  ?   ?    36.973   12.072 0.000000 12.07159 
1 1 1  -24  -20   25 o   22.601   9.9853   0.7342   10.159   0.0000   0.0000   0.7342   10.159  ?   ?    22.601   9.9853 0.000000 9.985304 
1 1 1  -24  -20   26 o   32.783   11.823   16.136   11.368   0.0000   0.0000   16.136   11.368  ?   ?    32.783   11.823 0.000000 11.82282 
1 1 1  -24  -20   27 o   23.543   10.211   3.6456   10.199   0.0000   0.0000   3.6456   10.199  ?   ?    23.543   10.211 0.000000 10.21133 
1 1 1  -24  -20   28 o   29.182   13.798   3.5207   24.372   0.0000   0.0000   3.5207   24.372  ?   ?    29.182   13.798 0.000000 13.79848 
1 1 1  -24  -19    1 o   74.369   8.5057   64.746   14.241   66.326   18.335   62.344   22.609   74.769   11.027   71.705   14.256 3.063606 18.02325 
1 1 1  -24  -19    2 o   31.792   11.296   10.210   10.337  -5.7034   12.760   40.596   17.632   24.466   10.975   57.728   13.556 -33.26155 17.44179 
1 1 1  -24  -19    3 o   62.592   15.172   48.079   21.541   0.0000   0.0000   48.079   21.541  ?   ?    62.592   15.172 0.000000 15.17205 
1 1 1  -24  -19    4 o  127.859   12.028  192.836   34.841   0.0000   0.0000  192.836   34.841  ?   ?   127.859   12.028 0.000000 12.02815 
1 1 1  -24  -19    5 o  107.250   12.521  136.667   30.206   0.0000   0.0000  136.667   30.206  ?   ?   107.250   12.521 0.000000 12.52078 
1 1 1  -24  -19    6 o  220.723   8.5344  565.814   43.102  560.989   59.234  571.244   62.838  218.452   11.873  220.148   12.502 -1.696121 17.24161 
1 1 1  -24  -19    7 o  160.137   8.0609  297.915   29.497  340.675   40.685  250.531   42.828  170.514   10.458  145.235   13.001 25.27980 16.68520 
1 1 1  -24  -19    8 o  246.059   8.9829  705.055   50.585   0.0000   0.0000  705.055   50.585  ?   ?   246.059   8.9829 0.000000 8.982893 
1 1 1  -24  -19    9 o  172.040   10.683  348.094   41.926   0.0000   0.0000  348.094   41.926  ?   ?   172.040   10.683 0.000000 10.68327 
1 1 1  -24  -19   10 o   95.067   11.715  108.092   24.992   0.0000   0.0000  108.092   24.992  ?   ?    95.067   11.715 0.000000 11.71530 
1 1 1  -24  -19   11 o  128.877   8.3600  194.272   24.566   0.0000   0.0000  194.272   24.566  ?   ?   128.877   8.3600 0.000000 8.359988 
1 1 1  -24  -19   12 o  121.992   14.186  181.374   38.934   0.0000   0.0000  181.374   38.934  ?   ?   121.992   14.186 0.000000 14.18603 
1 1 1  -24  -19   13 o  119.581   10.326  170.222   28.029   0.0000   0.0000  170.222   28.029  ?   ?   119.581   10.326 0.000000 10.32554 
1 1 1  -24  -19   14 o  131.827   8.0724  204.334   24.278   0.0000   0.0000  204.334   24.278  ?   ?   131.827   8.0724 0.000000 8.072398 
1 1 1  -24  -19   15 o  165.507   7.9924  322.775   30.235   0.0000   0.0000  322.775   30.235  ?   ?   165.507   7.9924 0.000000 7.992419 
1 1 1  -24  -19   16 o   68.773   9.7769   57.669   14.980   0.0000   0.0000   57.669   14.980  ?   ?    68.773   9.7769 0.000000 9.776876 
1 1 1  -24  -19   17 o  111.435   7.9905  148.258   20.277   0.0000   0.0000  148.258   20.277  ?   ?   111.435   7.9905 0.000000 7.990470 
1 1 1  -24  -19   18 o   71.498   17.574   72.909   28.597   0.0000   0.0000   72.909   28.597  ?   ?    71.498   17.574 0.000000 17.57393 
1 1 1  -24  -19   19 o   28.171   11.089   6.9471   10.512   0.0000   0.0000   6.9471   10.512  ?   ?    28.171   11.089 0.000000 11.08943 
1 1 1  -24  -19   20 o   96.061   8.2323  112.952   17.954   0.0000   0.0000  112.952   17.954  ?   ?    96.061   8.2323 0.000000 8.232270 
1 1 1  -24  -19   21 f   34.803   11.690   15.713   11.008   0.0000   0.0000   15.713   11.008  ?   ?    34.803   11.690 0.000000 11.68955 
1 1 1  -24  -19   22 o   35.795   11.552   17.308   10.790   0.0000   0.0000   17.308   10.790  ?   ?    35.795   11.552 0.000000 11.55210 
1 1 1  -24  -19   23 o   27.201   11.241   6.1134   11.399   0.0000   0.0000   6.1134   11.399  ?   ?    27.201   11.241 0.000000 11.24130 
1 1 1  -24  -19   24 f   56.613   10.867   44.225   13.590   0.0000   0.0000   44.225   13.590  ?   ?    56.613   10.867 0.000000 10.86661 
1 1 1  -24  -19   25 o   41.240   11.951   25.092   11.950   0.0000   0.0000   25.092   11.950  ?   ?    41.240   11.951 0.000000 11.95066 
1 1 1  -24  -19   26 f   40.440   11.969   24.884   11.878   0.0000   0.0000   24.884   11.878  ?   ?    40.440   11.969 0.000000 11.96943 
1 1 1  -24  -19   27 o   21.774   9.3715   2.5328   8.4603   0.0000   0.0000   2.5328   8.4603  ?   ?    21.774   9.3715 0.000000 9.371468 
1 1 1  -24  -19   28 o   19.645   9.0630  -3.0775   9.5032   0.0000   0.0000  -3.0775   9.5032  ?   ?    19.645   9.0630 0.000000 9.062960 
1 1 1  -24  -18    1 o  149.816   7.5936  259.513   25.995  251.195   35.713  268.887   37.910  146.765   10.688  151.804   10.968 -5.038803 15.31404 
1 1 1  -24  -18    2 o  139.545   7.5546  225.305   24.077  203.899   33.113  249.317   35.070  132.013   11.043  146.191   10.535 -14.17751 15.26220 
1 1 1  -24  -18    3 o  129.837   7.7759  195.343   23.038  181.309   30.883  212.953   34.594  124.399   10.941  134.800   11.299 -10.40101 15.72765 
1 1 1  -24  -18    4 o  236.242   12.630  654.892   68.154   0.0000   0.0000  654.892   68.154  ?   ?   236.242   12.630 0.000000 12.63046 
1 1 1  -24  -18    5 o  138.132   11.878  224.578   37.248   0.0000   0.0000  224.578   37.248  ?   ?   138.132   11.878 0.000000 11.87786 
1 1 1  -24  -18    6 o   35.768   12.049   14.082   11.695  -1.9949   15.181   37.548   18.341   28.628   12.437   55.364   14.338 -26.73604 18.98056 
1 1 1  -24  -18    7 f  140.112   11.037  230.697   35.165  230.697   35.165   0.0000   0.0000  140.112   11.037  ?   ?  0.000000 11.03705 
1 1 1  -24  -18    8 o  158.228   8.5595  291.308   30.932  343.510   43.609  238.453   43.881  170.988   11.187  141.426   13.706 29.56268 17.69203 
1 1 1  -24  -18    9 o  157.477   7.9823  288.243   28.723   0.0000   0.0000  288.243   28.723  ?   ?   157.477   7.9823 0.000000 7.982310 
1 1 1  -24  -18   10 o   89.404   12.013   95.744   23.999   0.0000   0.0000   95.744   23.999  ?   ?    89.404   12.013 0.000000 12.01302 
1 1 1  -24  -18   11 f  230.792   11.285  628.829   59.524   0.0000   0.0000  628.829   59.524  ?   ?   230.792   11.285 0.000000 11.28469 
1 1 1  -24  -18   12 o  124.103   10.213  181.978   28.798   0.0000   0.0000  181.978   28.798  ?   ?   124.103   10.213 0.000000 10.21254 
1 1 1  -24  -18   13 o   99.969   8.8706  117.822   20.118   0.0000   0.0000  117.822   20.118  ?   ?    99.969   8.8706 0.000000 8.870605 
1 1 1  -24  -18   14 o   60.431   10.938   44.587   14.595   0.0000   0.0000   44.587   14.595  ?   ?    60.431   10.938 0.000000 10.93786 
1 1 1  -24  -18   15 o  163.197   8.0806  313.214   30.137   0.0000   0.0000  313.214   30.137  ?   ?   163.197   8.0806 0.000000 8.080577 
1 1 1  -24  -18   16 o   22.744   10.155  -3.5904   10.791   0.0000   0.0000  -3.5904   10.791  ?   ?    22.744   10.155 0.000000 10.15538 
1 1 1  -24  -18   17 f  118.928   7.9808  168.184   21.633   0.0000   0.0000  168.184   21.633  ?   ?   118.928   7.9808 0.000000 7.980759 
1 1 1  -24  -18   18 o   82.701   17.244   94.670   31.632   0.0000   0.0000   94.670   31.632  ?   ?    82.701   17.244 0.000000 17.24383 
1 1 1  -24  -18   20 o   26.797   10.403   6.5814   9.1460   0.0000   0.0000   6.5814   9.1460  ?   ?    26.797   10.403 0.000000 10.40309 
1 1 1  -24  -18   21 o   63.019   9.8770   50.590   13.801   0.0000   0.0000   50.590   13.801  ?   ?    63.019   9.8770 0.000000 9.876994 
1 1 1  -24  -18   22 o   30.007   11.183   10.335   10.303   0.0000   0.0000   10.335   10.303  ?   ?    30.007   11.183 0.000000 11.18295 
1 1 1  -24  -18   23 o   85.320   10.191   95.281   19.540   0.0000   0.0000   95.281   19.540  ?   ?    85.320   10.191 0.000000 10.19133 
1 1 1  -24  -18   24 o   45.771   11.801   29.797   12.461   0.0000   0.0000   29.797   12.461  ?   ?    45.771   11.801 0.000000 11.80052 
1 1 1  -24  -18   25 o   54.622   11.093   41.559   13.415   0.0000   0.0000   41.559   13.415  ?   ?    54.622   11.093 0.000000 11.09269 
1 1 1  -24  -18   26 o   24.125   10.339   3.2815   10.214   0.0000   0.0000   3.2815   10.214  ?   ?    24.125   10.339 0.000000 10.33852 
1 1 1  -24  -18   27 o   18.974   8.8401  -5.0165   9.3845   0.0000   0.0000  -5.0165   9.3845  ?   ?    18.974   8.8401 0.000000 8.840109 
1 1 1  -24  -18   28 o   27.567   11.053   9.4899   10.628   0.0000   0.0000   9.4899   10.628  ?   ?    27.567   11.053 0.000000 11.05264 
1 1 1  -24  -17    1 o  228.028   8.3818  600.867   43.741  584.505   61.065  618.108   62.684  223.967   11.937  230.339   11.911 -6.372620 16.86317 
1 1 1  -24  -17    2 o   63.777   8.7098   47.841   12.402   31.766   16.567   68.332   18.705   51.262   13.796   75.961   11.066 -24.69832 17.68579 
1 1 1  -24  -17    3 o  112.874   11.378  149.588   29.040   0.0000   0.0000  149.588   29.040  ?   ?   112.874   11.378 0.000000 11.37783 
1 1 1  -24  -17    4 o  141.173   7.7847  230.805   25.096  220.394   33.817  243.567   37.442  137.280   10.833  144.204   11.419 -6.923721 15.74037 
1 1 1  -24  -17    5 o  124.066   11.885  181.209   33.391   0.0000   0.0000  181.209   33.391  ?   ?   124.066   11.885 0.000000 11.88534 
1 1 1  -24  -17    6 o  192.194   12.078  433.549   52.945   0.0000   0.0000  433.549   52.945  ?   ?   192.194   12.078 0.000000 12.07771 
1 1 1  -24  -17    7 o  157.796   8.0572  288.873   29.049  274.672   39.590  305.437   42.756  152.945   11.373  161.234   11.646 -8.289291 16.27802 
1 1 1  -24  -17    8 o  193.361   8.3226  433.972   36.805  462.367   50.530  401.883   53.717  198.630   11.142  184.496   12.780 14.13367 16.95459 
1 1 1  -24  -17    9 o  163.974   8.5740  312.798   32.118  365.443   45.376  259.943   45.467  176.350   11.283  147.769   13.573 28.58112 17.65071 
1 1 1  -24  -17   10 o  103.023   8.6516  124.139   20.244   0.0000   0.0000  124.139   20.244  ?   ?   103.023   8.6516 0.000000 8.651554 
1 1 1  -24  -17   12 f  182.997   10.773  394.813   44.994   0.0000   0.0000  394.813   44.994  ?   ?   182.997   10.773 0.000000 10.77304 
1 1 1  -24  -17   13 o   48.300   13.026   28.783   14.751   0.0000   0.0000   28.783   14.751  ?   ?    48.300   13.026 0.000000 13.02583 
1 1 1  -24  -17   14 o  113.869   8.5570  152.475   22.174   0.0000   0.0000  152.475   22.174  ?   ?   113.869   8.5570 0.000000 8.556986 
1 1 1  -24  -17   15 o  109.191   7.9620  140.187   19.793   0.0000   0.0000  140.187   19.793  ?   ?   109.191   7.9620 0.000000 7.961993 
1 1 1  -24  -17   16 o   64.117   10.351   50.167   14.696   0.0000   0.0000   50.167   14.696  ?   ?    64.117   10.351 0.000000 10.35092 
1 1 1  -24  -17   17 o   69.033   9.4529   57.827   14.567   0.0000   0.0000   57.827   14.567  ?   ?    69.033   9.4529 0.000000 9.452903 
1 1 1  -24  -17   18 o   99.602   8.1822  118.667   18.518   0.0000   0.0000  118.667   18.518  ?   ?    99.602   8.1822 0.000000 8.182190 
1 1 1  -24  -17   19 o  121.785   14.851  196.097   40.604   0.0000   0.0000  196.097   40.604  ?   ?   121.785   14.851 0.000000 14.85052 
1 1 1  -24  -17   20 o   34.937   15.096   5.1309   22.120   0.0000   0.0000   5.1309   22.120  ?   ?    34.937   15.096 0.000000 15.09563 
1 1 1  -24  -17   21 o   39.614   11.729   20.718   11.403   0.0000   0.0000   20.718   11.403  ?   ?    39.614   11.729 0.000000 11.72863 
1 1 1  -24  -17   22 f   36.292   11.619   17.377   10.930   0.0000   0.0000   17.377   10.930  ?   ?    36.292   11.619 0.000000 11.61852 
1 1 1  -24  -17   23 o  117.172   7.9843  169.783   21.319   0.0000   0.0000  169.783   21.319  ?   ?   117.172   7.9843 0.000000 7.984341 
1 1 1  -24  -17   24 o   29.519   11.520   9.6260   11.262   0.0000   0.0000   9.6260   11.262  ?   ?    29.519   11.520 0.000000 11.52022 
1 1 1  -24  -17   25 o   23.487   10.125   1.9618   9.9077   0.0000   0.0000   1.9618   9.9077  ?   ?    23.487   10.125 0.000000 10.12547 
1 1 1  -24  -17   26 o   21.650   9.6646  -0.8328   9.7674   0.0000   0.0000  -0.8328   9.7674  ?   ?    21.650   9.6646 0.000000 9.664630 
1 1 1  -24  -17   27 o   44.029   11.808   29.066   12.162   0.0000   0.0000   29.066   12.162  ?   ?    44.029   11.808 0.000000 11.80780 
1 1 1  -24  -17   28 f   38.253   11.974   22.790   11.667   0.0000   0.0000   22.790   11.667  ?   ?    38.253   11.974 0.000000 11.97402 
1 1 1  -24  -17   29 o   41.904   11.060   26.331   10.777   0.0000   0.0000   26.331   10.777  ?   ?    41.904   11.060 0.000000 11.05968 
1 1 1  -24  -16    1 o   79.450   7.9656   73.476   14.313   78.274   19.466   67.830   21.117   81.557   10.667   75.412   12.663 6.144295 16.55727 
1 1 1  -24  -16    2 f  220.670   8.2683  562.588   41.753  537.063   58.459  589.166   59.654  214.683   11.925  224.980   11.606 -10.29733 16.64036 
1 1 1  -24  -16    3 o  135.486   7.6169  212.326   23.562  208.792   32.446  216.270   34.273  133.769   10.669  136.064   11.084 -2.295181 15.38427 
1 1 1  -24  -16    4 o  234.148   8.5071  634.299   45.588  600.690   63.501  670.044   65.488  226.718   12.263  239.593   11.961 -12.87491 17.13050 
1 1 1  -24  -16    5 o   93.035   7.8894  100.654   16.668  101.782   22.223   99.204   25.201   93.027   10.610   91.419   12.339 1.607536 16.27382 
1 1 1  -24  -16    6 o   99.606   12.601  117.768   28.130   0.0000   0.0000  117.768   28.130  ?   ?    99.606   12.601 0.000000 12.60071 
1 1 1  -24  -16    8 o  267.535   9.1241  831.348   55.877  816.118   77.418  847.909   80.730  263.368   12.862  268.295   13.166 -4.926880 18.40556 
1 1 1  -24  -16    9 o   87.929   8.8500   90.566   17.597  120.209   23.451   52.371   26.620  101.092   10.261   64.944   17.492 36.14843 20.27941 
1 1 1  -24  -16   10 o   88.155   15.071   94.760   29.364   94.760   29.364   0.0000   0.0000   88.155   15.071  ?   ?  0.000000 15.07110 
1 1 1  -24  -16   12 o  167.427   10.684  330.007   40.792   0.0000   0.0000  330.007   40.792  ?   ?   167.427   10.684 0.000000 10.68381 
1 1 1  -24  -16   13 f  174.597   10.391  358.959   41.401   0.0000   0.0000  358.959   41.401  ?   ?   174.597   10.391 0.000000 10.39073 
1 1 1  -24  -16   14 f   89.960   8.8609   95.493   18.037   0.0000   0.0000   95.493   18.037  ?   ?    89.960   8.8609 0.000000 8.860858 
1 1 1  -24  -16   15 o  144.376   7.8699  244.017   25.949   0.0000   0.0000  244.017   25.949  ?   ?   144.376   7.8699 0.000000 7.869875 
1 1 1  -24  -16   16 o  120.572   8.1782  171.320   22.471   0.0000   0.0000  171.320   22.471  ?   ?   120.572   8.1782 0.000000 8.178186 
1 1 1  -24  -16   17 o   57.568   10.568   40.879   13.433   0.0000   0.0000   40.879   13.433  ?   ?    57.568   10.568 0.000000 10.56829 
1 1 1  -24  -16   18 o  119.360   7.9682  169.302   21.678   0.0000   0.0000  169.302   21.678  ?   ?   119.360   7.9682 0.000000 7.968221 
1 1 1  -24  -16   19 o   57.533   10.174   41.264   12.928   0.0000   0.0000   41.264   12.928  ?   ?    57.533   10.174 0.000000 10.17404 
1 1 1  -24  -16   20 o   79.386   17.525   89.900   31.039   0.0000   0.0000   89.900   31.039  ?   ?    79.386   17.525 0.000000 17.52483 
1 1 1  -24  -16   21 o   39.065   16.039   14.775   23.005   0.0000   0.0000   14.775   23.005  ?   ?    39.065   16.039 0.000000 16.03905 
1 1 1  -24  -16   22 o   44.988   11.342   26.922   11.692   0.0000   0.0000   26.922   11.692  ?   ?    44.988   11.342 0.000000 11.34187 
1 1 1  -24  -16   23 o   79.121   8.2413   77.701   14.729   0.0000   0.0000   77.701   14.729  ?   ?    79.121   8.2413 0.000000 8.241282 
1 1 1  -24  -16   24 o   58.321   10.662   45.348   13.730   0.0000   0.0000   45.348   13.730  ?   ?    58.321   10.662 0.000000 10.66242 
1 1 1  -24  -16   25 o   23.815   10.358   1.3202   10.555   0.0000   0.0000   1.3202   10.555  ?   ?    23.815   10.358 0.000000 10.35823 
1 1 1  -24  -16   26 o   42.579   11.925   26.189   12.100   0.0000   0.0000   26.189   12.100  ?   ?    42.579   11.925 0.000000 11.92481 
1 1 1  -24  -16   27 f   44.370   11.897   29.180   12.348   0.0000   0.0000   29.180   12.348  ?   ?    44.370   11.897 0.000000 11.89661 
1 1 1  -24  -16   28 o   43.859   11.732   29.002   12.025   0.0000   0.0000   29.002   12.025  ?   ?    43.859   11.732 0.000000 11.73180 
1 1 1  -24  -16   29 o   20.773   9.3831  -1.2554   9.5126   0.0000   0.0000  -1.2554   9.5126  ?   ?    20.773   9.3831 0.000000 9.383090 
1 1 1  -24  -15    1 o  124.963   7.5457  180.462   21.515  173.952   29.720  187.632   31.188  122.167   10.721  126.894   10.824 -4.727432 15.23479 
1 1 1  -24  -15    2 o  209.399   8.1333  506.267   38.968  556.968   54.640  453.784   55.592  219.026   10.917  197.280   12.354 21.74643 16.48628 
1 1 1  -24  -15    3 o  107.818   7.6324  134.647   18.743  123.880   25.644  146.995   27.462  102.789   11.056  112.115   10.819 -9.325752 15.46927 
1 1 1  -24  -15    4 o  265.762   8.9408  817.147   54.394  838.243   76.091  795.100   77.785  268.028   12.418  260.783   13.053 7.245026 18.01579 
1 1 1  -24  -15    5 o  315.199   9.7176  1151.89   70.133  1186.48   98.386  1116.15  100.002  318.220   13.517  308.287   14.188 9.933533 19.59639 
1 1 1  -24  -15    6 o  216.864   12.110  550.185   59.964   0.0000   0.0000  550.185   59.964  ?   ?   216.864   12.110 0.000000 12.10972 
1 1 1  -24  -15    7 o  295.943   13.776  1030.46   93.203   0.0000   0.0000  1030.46   93.203  ?   ?   295.943   13.776 0.000000 13.77573 
1 1 1  -24  -15    8 o   68.413   15.016   57.334   22.903   0.0000   0.0000   57.334   22.903  ?   ?    68.413   15.016 0.000000 15.01593 
1 1 1  -24  -15    9 o   64.425   13.899   50.683   19.924   50.683   19.924   0.0000   0.0000   64.425   13.899  ?   ?  0.000000 13.89900 
1 1 1  -24  -15   10 o  278.990   9.3536  905.442   59.738  904.141   82.802  906.854   86.270  276.860   13.083  276.943   13.630 -0.8331299E-01 18.89326 
1 1 1  -24  -15   11 o  207.860   8.7362  502.573   41.536  524.055   58.283  480.404   59.209  210.863   12.108  201.495   12.886 9.368713 17.68180 
1 1 1  -24  -15   12 o   91.425   8.6279   97.988   17.869   0.0000   0.0000   97.988   17.869  ?   ?    91.425   8.6279 0.000000 8.627932 
1 1 1  -24  -15   13 o   36.860   14.304   10.947   17.286   0.0000   0.0000   10.947   17.286  ?   ?    36.860   14.304 0.000000 14.30394 
1 1 1  -24  -15   14 o   69.243   13.634   59.139   20.872   0.0000   0.0000   59.139   20.872  ?   ?    69.243   13.634 0.000000 13.63447 
1 1 1  -24  -15   15 o   61.590   10.079   45.745   13.739   0.0000   0.0000   45.745   13.739  ?   ?    61.590   10.079 0.000000 10.07905 
1 1 1  -24  -15   16 o  128.921   7.8212  194.974   23.006   0.0000   0.0000  194.974   23.006  ?   ?   128.921   7.8212 0.000000 7.821213 
1 1 1  -24  -15   17 o   27.215   10.939   4.7109   10.439   0.0000   0.0000   4.7109   10.439  ?   ?    27.215   10.939 0.000000 10.93945 
1 1 1  -24  -15   18 o   83.102   8.9128   82.960   16.714   0.0000   0.0000   82.960   16.714  ?   ?    83.102   8.9128 0.000000 8.912751 
1 1 1  -24  -15   19 o  113.741   8.0408  154.271   20.831   0.0000   0.0000  154.271   20.831  ?   ?   113.741   8.0408 0.000000 8.040792 
1 1 1  -24  -15   20 o   51.309   10.804   33.485   12.306   0.0000   0.0000   33.485   12.306  ?   ?    51.309   10.804 0.000000 10.80450 
1 1 1  -24  -15   21 o   81.991   17.357   96.538   31.606   0.0000   0.0000   96.538   31.606  ?   ?    81.991   17.357 0.000000 17.35697 
1 1 1  -24  -15   22 o   32.438   14.381   0.8837   21.248   0.0000   0.0000   0.8837   21.248  ?   ?    32.438   14.381 0.000000 14.38054 
1 1 1  -24  -15   23 o   47.941   11.088   30.577   11.943   0.0000   0.0000   30.577   11.943  ?   ?    47.941   11.088 0.000000 11.08825 
1 1 1  -24  -15   24 o   68.686   9.2349   60.170   14.173   0.0000   0.0000   60.170   14.173  ?   ?    68.686   9.2349 0.000000 9.234936 
1 1 1  -24  -15   25 o   33.870   11.198   15.353   10.109   0.0000   0.0000   15.353   10.109  ?   ?    33.870   11.198 0.000000 11.19788 
1 1 1  -24  -15   26 o   39.069   12.810   22.134   13.240   0.0000   0.0000   22.134   13.240  ?   ?    39.069   12.810 0.000000 12.81003 
1 1 1  -24  -15   27 o   53.356   11.458   40.510   13.596   0.0000   0.0000   40.510   13.596  ?   ?    53.356   11.458 0.000000 11.45807 
1 1 1  -24  -15   28 o   29.604   11.317   11.366   10.705   0.0000   0.0000   11.366   10.705  ?   ?    29.604   11.317 0.000000 11.31685 
1 1 1  -24  -14    1 o  386.938   10.860  1732.76   96.238  1666.69  135.524  1799.96  136.686  377.516   15.694  392.574   15.217 -15.05811 21.85979 
1 1 1  -24  -14    2 o  192.098   7.9587  425.863   34.972  445.388   48.917  405.449   50.018  195.879   10.937  186.678   11.747 9.200226 16.05056 
1 1 1  -24  -14    3 o  230.653   8.4204  614.424   44.449  588.362   62.148  641.716   63.598  224.797   12.104  234.870   11.850 -10.07278 16.93935 
1 1 1  -24  -14    4 f   27.212   9.7772   7.2173   7.7663   26.371   9.8194 -24.7799   12.692   46.942   9.4522   18.315   8.9702 28.62686 13.03108 
1 1 1  -24  -14    5 o  139.379   7.6536  224.686   24.361  223.371   33.624  226.139   35.343  138.383   10.682  139.130   11.175 -0.7469940 15.45886 
1 1 1  -24  -14    6 o  289.941   13.486  985.297   89.394   0.0000   0.0000  985.297   89.394  ?   ?   289.941   13.486 0.000000 13.48626 
1 1 1  -24  -14    7 o  314.045   14.089  1159.74  101.174   0.0000   0.0000  1159.74  101.174  ?   ?   314.045   14.089 0.000000 14.08911 
1 1 1  -24  -14    8 o   32.817   12.823   7.8102   13.967   0.0000   0.0000   7.8102   13.967  ?   ?    32.817   12.823 0.000000 12.82272 
1 1 1  -24  -14    9 o  209.329   12.279  514.314   58.667   0.0000   0.0000  514.314   58.667  ?   ?   209.329   12.279 0.000000 12.27942 
1 1 1  -24  -14   10 o  174.590   8.1437  353.543   32.504  382.401   45.126  322.427   46.859  180.752   10.942  165.406   12.449 15.34634 16.57419 
1 1 1  -24  -14   11 o  136.041   12.300  218.907   37.946   0.0000   0.0000  218.907   37.946  ?   ?   136.041   12.300 0.000000 12.30024 
1 1 1  -24  -14   12 o  180.501   8.6252  379.205   35.587  404.624   50.159  353.440   50.498  185.229   11.875  172.652   12.851 12.57716 17.49744 
1 1 1  -24  -14   13 o   44.975   12.821   24.547   13.860   0.0000   0.0000   24.547   13.860  ?   ?    44.975   12.821 0.000000 12.82056 
1 1 1  -24  -14   14 o  356.357   14.461  1524.40  117.892   0.0000   0.0000  1524.40  117.892  ?   ?   356.357   14.461 0.000000 14.46114 
1 1 1  -24  -14   15 o   58.920   11.592   42.447   15.099   0.0000   0.0000   42.447   15.099  ?   ?    58.920   11.592 0.000000 11.59164 
1 1 1  -24  -14   16 o  150.528   7.7745  265.104   26.737   0.0000   0.0000  265.104   26.737  ?   ?   150.528   7.7745 0.000000 7.774498 
1 1 1  -24  -14   17 o  142.946   7.7994  240.028   25.462   0.0000   0.0000  240.028   25.462  ?   ?   142.946   7.7994 0.000000 7.799437 
1 1 1  -24  -14   18 o  138.783   8.0212  227.701   25.411   0.0000   0.0000  227.701   25.411  ?   ?   138.783   8.0212 0.000000 8.021238 
1 1 1  -24  -14   19 o   76.164   9.0448   70.122   15.484   0.0000   0.0000   70.122   15.484  ?   ?    76.164   9.0448 0.000000 9.044813 
1 1 1  -24  -14   20 f   32.722   11.246   12.503   10.196   0.0000   0.0000   12.503   10.196  ?   ?    32.722   11.246 0.000000 11.24616 
1 1 1  -24  -14   21 o  108.242   7.8181  140.739   19.269   0.0000   0.0000  140.739   19.269  ?   ?   108.242   7.8181 0.000000 7.818088 
1 1 1  -24  -14   22 o   29.097   13.617 -13.9179   22.675   0.0000   0.0000 -13.9179   22.675  ?   ?    29.097   13.617 0.000000 13.61699 
1 1 1  -24  -14   23 o   98.589   17.529  145.073   38.165   0.0000   0.0000  145.073   38.165  ?   ?    98.589   17.529 0.000000 17.52896 
1 1 1  -24  -14   24 o   26.785   10.718   6.2521   9.9742   0.0000   0.0000   6.2521   9.9742  ?   ?    26.785   10.718 0.000000 10.71818 
1 1 1  -24  -14   25 o   28.891   10.946   9.3603   9.9603   0.0000   0.0000   9.3603   9.9603  ?   ?    28.891   10.946 0.000000 10.94638 
1 1 1  -24  -14   26 o  102.484   9.9072  136.801   22.986   0.0000   0.0000  136.801   22.986  ?   ?   102.484   9.9072 0.000000 9.907231 
1 1 1  -24  -14   27 o   31.058   11.927   12.025   11.927   0.0000   0.0000   12.025   11.927  ?   ?    31.058   11.927 0.000000 11.92694 
1 1 1  -24  -14   28 o   38.456   17.099   22.688   30.266   0.0000   0.0000   22.688   30.266  ?   ?    38.456   17.099 0.000000 17.09940 
1 1 1  -24  -14   29 o   27.522   10.895   8.7559   10.199   0.0000   0.0000   8.7559   10.199  ?   ?    27.522   10.895 0.000000 10.89524 
1 1 1  -24  -13    1 o  239.033   8.4479  659.029   46.219  652.045   65.050  666.150   65.683  237.008   12.012  239.567   11.998 -2.559448 16.97739 
1 1 1  -24  -13    2 o  194.289   7.9664  435.469   35.407  386.256   49.450  487.243   50.720  182.224   11.903  204.993   10.831 -22.76897 16.09320 
1 1 1  -24  -13    3 o  292.231   9.2936  986.786   62.181  953.412   87.368  1021.05   88.518  286.017   13.362  296.112   13.072 -10.09503 18.69265 
1 1 1  -24  -13    4 o  152.259   7.6639  267.794   26.665  271.708   37.002  263.566   38.460  152.832   10.627  150.383   11.237 2.448792 15.46657 
1 1 1  -24  -13    5 o  101.313   7.5656  118.952   17.444  128.586   24.331  108.762   25.024  104.899   10.249   96.118   11.590 8.780373 15.47146 
1 1 1  -24  -13    6 o  186.596   8.0004  402.519   34.143  385.345   47.492  420.890   49.120  181.749   11.457  190.013   11.328 -8.264252 16.11151 
1 1 1  -24  -13    7 o   85.511   7.9775   85.137   15.458  101.543   20.929   65.445   22.929   93.084   9.9625   73.570   14.108 19.51405 17.27131 
1 1 1  -24  -13    9 o  249.445   12.804  730.202   72.973   0.0000   0.0000  730.202   72.973  ?   ?   249.445   12.804 0.000000 12.80400 
1 1 1  -24  -13   10 o  192.720   11.995  435.751   52.730   0.0000   0.0000  435.751   52.730  ?   ?   192.720   11.995 0.000000 11.99472 
1 1 1  -24  -13   11 o  360.923   10.685  1520.07   88.310  1579.89  123.532  1457.54  126.293  365.021   14.793  349.768   15.791 15.25235 21.63811 
1 1 1  -24  -13   12 o  105.212   9.1037  129.546   21.742  154.255   32.605  109.762   29.175  113.841   12.710   95.497   13.720 18.34403 18.70244 
1 1 1  -24  -13   13 o  240.569   9.2300  674.631   50.808  741.183   71.932  608.366   71.776  250.410   12.571  226.031   13.920 24.37920 18.75581 
1 1 1  -24  -13   14 o  136.745   10.106  219.896   31.456   0.0000   0.0000  219.896   31.456  ?   ?   136.745   10.106 0.000000 10.10585 
1 1 1  -24  -13   15 o  177.253   10.403  370.546   42.085   0.0000   0.0000  370.546   42.085  ?   ?   177.253   10.403 0.000000 10.40277 
1 1 1  -24  -13   16 o  155.205   7.8744  281.581   27.925   0.0000   0.0000  281.581   27.925  ?   ?   155.205   7.8744 0.000000 7.874352 
1 1 1  -24  -13   17 o   47.849   10.393   28.167   11.073   0.0000   0.0000   28.167   11.073  ?   ?    47.849   10.393 0.000000 10.39299 
1 1 1  -24  -13   18 o  115.003   8.1005  156.367   21.219   0.0000   0.0000  156.367   21.219  ?   ?   115.003   8.1005 0.000000 8.100458 
1 1 1  -24  -13   19 o   64.231   9.8688   50.474   14.067   0.0000   0.0000   50.474   14.067  ?   ?    64.231   9.8688 0.000000 9.868819 
1 1 1  -24  -13   20 o   87.042   8.0908   90.759   15.959   0.0000   0.0000   90.759   15.959  ?   ?    87.042   8.0908 0.000000 8.090782 
1 1 1  -24  -13   21 o   21.708   9.4787  -0.8474   8.9126   0.0000   0.0000  -0.8474   8.9126  ?   ?    21.708   9.4787 0.000000 9.478740 
1 1 1  -24  -13   22 o   74.260   8.5113   67.419   14.228   0.0000   0.0000   67.419   14.228  ?   ?    74.260   8.5113 0.000000 8.511263 
1 1 1  -24  -13   23 o   53.882   18.645   45.224   28.041   0.0000   0.0000   45.224   28.041  ?   ?    53.882   18.645 0.000000 18.64510 
1 1 1  -24  -13   24 o   16.816   7.9624  -8.3890   8.1700   0.0000   0.0000  -8.3890   8.1700  ?   ?    16.816   7.9624 0.000000 7.962442 
1 1 1  -24  -13   25 o   49.858   10.848   33.257   12.046   0.0000   0.0000   33.257   12.046  ?   ?    49.858   10.848 0.000000 10.84807 
1 1 1  -24  -13   26 o   67.210   10.894   60.270   16.211   0.0000   0.0000   60.270   16.211  ?   ?    67.210   10.894 0.000000 10.89423 
1 1 1  -24  -13   27 o   73.086   11.105   72.815   18.021   0.0000   0.0000   72.815   18.021  ?   ?    73.086   11.105 0.000000 11.10454 
1 1 1  -24  -13   28 o   53.839   12.408   42.571   15.001   0.0000   0.0000   42.571   15.001  ?   ?    53.839   12.408 0.000000 12.40838 
1 1 1  -24  -13   29 o   25.156   10.544   4.9621   10.234   0.0000   0.0000   4.9621   10.234  ?   ?    25.156   10.544 0.000000 10.54390 
1 1 1  -24  -12    1 o   64.601   8.3972   48.856   12.142   52.346   16.448   44.676   17.999   66.416   11.201   60.924   13.264 5.492210 17.36077 
1 1 1  -24  -12    2 o  121.348   7.4433  170.077   20.606  145.637   28.335  197.513   30.022  111.676   11.220  130.413   10.121 -18.73669 15.11015 
1 1 1  -24  -12    3 o   70.789   7.9482   58.431   12.676   54.783   17.862   62.132   17.991   67.798   11.928   72.455   11.192 -4.656944 16.35624 
1 1 1  -24  -12    4 o  302.102   13.394  1063.94   92.531  1063.94   92.531   0.0000   0.0000  302.102   13.394  ?   ?  0.000000 13.39417 
1 1 1  -24  -12    5 o  215.005   8.2596  533.944   40.635  524.876   56.803  543.449   58.154  212.350   11.714  216.066   11.785 -3.715149 16.61657 
1 1 1  -24  -12    6 o  111.743   7.5484  144.580   19.223  139.221   26.807  150.253   27.581  109.047   10.868  113.351   10.742 -4.303871 15.28080 
1 1 1  -24  -12    7 o  231.171   12.001  623.619   63.382  623.619   63.382   0.0000   0.0000  231.171   12.001  ?   ?  0.000000 12.00110 
1 1 1  -24  -12    8 o   98.450   7.8393  112.575   17.546  120.481   23.933  103.386   25.801  101.372   10.448   93.388   12.354 7.983452 16.18011 
1 1 1  -24  -12    9 o  238.266   12.567  665.135   68.401   0.0000   0.0000  665.135   68.401  ?   ?   238.266   12.567 0.000000 12.56732 
1 1 1  -24  -12   10 o  230.396   12.500  622.596   65.772   0.0000   0.0000  622.596   65.772  ?   ?   230.396   12.500 0.000000 12.49969 
1 1 1  -24  -12   11 o  123.134   8.0475  176.120   22.592  179.701   31.485  172.320   32.436  123.623   11.232  120.862   11.859 2.760277 16.33425 
1 1 1  -24  -12   12 o  134.712   8.0787  210.867   24.834  232.088   34.599  188.317   35.666  140.619   10.816  126.068   12.506 14.55064 16.53429 
1 1 1  -24  -12   13 o  143.329   8.7225  239.413   28.524  276.355   40.782  204.034   39.910  153.053   11.712  130.742   13.510 22.31059 17.88025 
1 1 1  -24  -12   14 o  155.347   12.385  286.326   43.740   0.0000   0.0000  286.326   43.740  ?   ?   155.347   12.385 0.000000 12.38456 
1 1 1  -24  -12   15 o  240.027   11.513  681.343   63.166   0.0000   0.0000  681.343   63.166  ?   ?   240.027   11.513 0.000000 11.51302 
1 1 1  -24  -12   16 o   46.446   13.518   26.509   15.259   0.0000   0.0000   26.509   15.259  ?   ?    46.446   13.518 0.000000 13.51794 
1 1 1  -24  -12   17 o   89.099   7.9778   93.512   16.123   0.0000   0.0000   93.512   16.123  ?   ?    89.099   7.9778 0.000000 7.977844 
1 1 1  -24  -12   18 o   75.116   8.7014   67.349   14.707   0.0000   0.0000   67.349   14.707  ?   ?    75.116   8.7014 0.000000 8.701369 
1 1 1  -24  -12   19 o  105.843   8.1273  132.965   19.569   0.0000   0.0000  132.965   19.569  ?   ?   105.843   8.1273 0.000000 8.127335 
1 1 1  -24  -12   20 o   18.953   8.7308  -6.0563   8.7725   0.0000   0.0000  -6.0563   8.7725  ?   ?    18.953   8.7308 0.000000 8.730783 
1 1 1  -24  -12   21 o  133.136   7.7588  211.450   23.578   0.0000   0.0000  211.450   23.578  ?   ?   133.136   7.7588 0.000000 7.758770 
1 1 1  -24  -12   22 o   25.260   10.520   3.0028   10.092   0.0000   0.0000   3.0028   10.092  ?   ?    25.260   10.520 0.000000 10.52014 
1 1 1  -24  -12   23 o   88.851   8.4320   96.612   16.969   0.0000   0.0000   96.612   16.969  ?   ?    88.851   8.4320 0.000000 8.432040 
1 1 1  -24  -12   24 o   35.946   15.577   8.1446   23.689   0.0000   0.0000   8.1446   23.689  ?   ?    35.946   15.577 0.000000 15.57674 
1 1 1  -24  -12   25 o   53.727   10.599   38.028   12.591   0.0000   0.0000   38.028   12.591  ?   ?    53.727   10.599 0.000000 10.59918 
1 1 1  -24  -12   26 o   64.449   9.6930   53.640   13.878   0.0000   0.0000   53.640   13.878  ?   ?    64.449   9.6930 0.000000 9.692973 
1 1 1  -24  -12   28 o   25.813   10.927   4.4671   11.166   0.0000   0.0000   4.4671   11.166  ?   ?    25.813   10.927 0.000000 10.92709 
1 1 1  -24  -12   29 o   27.655   11.294   7.6669   11.330   0.0000   0.0000   7.6669   11.330  ?   ?    27.655   11.294 0.000000 11.29370 
1 1 1  -24  -11    1 o  169.798   7.6715  332.360   29.784  347.966   41.838  316.324   42.411  173.312   10.581  165.092   11.274 8.219406 15.46117 
1 1 1  -24  -11    2 o  250.832   8.6103  725.593   49.437  716.466   69.729  734.818   70.102  248.465   12.280  251.658   12.188 -3.192505 17.30126 
1 1 1  -24  -11    3 o  214.654   8.1650  531.438   40.105  530.506   56.483  532.384   56.955  213.800   11.567  214.162   11.645 -0.3613892 16.41342 
1 1 1  -24  -11    4 o  459.777   12.263  2453.68  129.135  2427.70  182.193  2479.90  183.058  454.395   17.523  459.332   17.416 -4.936584 24.70590 
1 1 1  -24  -11    5 o  223.501   8.3392  576.801   42.652  602.928   60.048  550.197   60.594  227.758   11.538  217.363   12.209 10.39534 16.79888 
1 1 1  -24  -11    6 o   32.071   11.677   9.7825   11.124   9.7825   11.124   0.0000   0.0000   32.071   11.677  ?   ?  0.000000 11.67690 
1 1 1  -24  -11    7 o  213.697   8.2748  527.865   40.461  518.649   56.726  537.409   57.727  210.915   11.779  214.709   11.773 -3.793472 16.65389 
1 1 1  -24  -11    8 o  157.508   7.8315  286.966   28.189  294.013   39.113  279.349   40.663  158.791   10.809  154.573   11.559 4.218521 15.82559 
1 1 1  -24  -11    9 o  265.155   13.059  823.894   79.135   0.0000   0.0000  823.894   79.135  ?   ?   265.155   13.059 0.000000 13.05888 
1 1 1  -24  -11   10 o   42.405   13.158   21.011   14.121   0.0000   0.0000   21.011   14.121  ?   ?    42.405   13.158 0.000000 13.15790 
1 1 1  -24  -11   11 o   76.620   13.097   70.642   22.178   0.0000   0.0000   70.642   22.178  ?   ?    76.620   13.097 0.000000 13.09650 
1 1 1  -24  -11   12 o  238.270   8.8446  659.179   48.227  624.928   66.891  696.259   69.597  230.419   12.713  243.344   12.518 -12.92522 17.84125 
1 1 1  -24  -11   13 o  171.758   8.2941  342.738   32.561  343.292   44.828  342.120   47.374  170.844   11.513  170.280   12.217 0.5643311 16.78733 
1 1 1  -24  -11   14 o  282.430   9.6782  930.787   62.569  1031.66   87.869  827.024   89.117  295.270   13.013  263.067   14.837 32.20279 19.73560 
1 1 1  -24  -11   15 o   69.453   9.3775   57.272   14.549   0.0000   0.0000   57.272   14.549  ?   ?    69.453   9.3775 0.000000 9.377460 
1 1 1  -24  -11   16 o  231.692   11.359  636.266   60.146   0.0000   0.0000  636.266   60.146  ?   ?   231.692   11.359 0.000000 11.35858 
1 1 1  -24  -11   17 o  250.490   11.755  750.167   67.315   0.0000   0.0000  750.167   67.315  ?   ?   250.490   11.755 0.000000 11.75533 
1 1 1  -24  -11   18 o   99.489   7.9133  116.694   17.899   0.0000   0.0000  116.694   17.899  ?   ?    99.489   7.9133 0.000000 7.913306 
1 1 1  -24  -11   19 o   43.950   11.260   24.206   11.394   0.0000   0.0000   24.206   11.394  ?   ?    43.950   11.260 0.000000 11.25980 
1 1 1  -24  -11   20 o  206.097   8.4619  505.304   39.895   0.0000   0.0000  505.304   39.895  ?   ?   206.097   8.4619 0.000000 8.461902 
1 1 1  -24  -11   21 o   95.386   8.1921  109.125   17.740   0.0000   0.0000  109.125   17.740  ?   ?    95.386   8.1921 0.000000 8.192051 
1 1 1  -24  -11   22 o  124.429   7.8784  185.637   22.358   0.0000   0.0000  185.637   22.358  ?   ?   124.429   7.8784 0.000000 7.878446 
1 1 1  -24  -11   23 o   31.795   11.317   11.765   10.380   0.0000   0.0000   11.765   10.380  ?   ?    31.795   11.317 0.000000 11.31707 
1 1 1  -24  -11   24 o   94.348   17.398  131.741   36.244   0.0000   0.0000  131.741   36.244  ?   ?    94.348   17.398 0.000000 17.39836 
1 1 1  -24  -11   25 o   36.025   15.700   8.3674   24.350   0.0000   0.0000   8.3674   24.350  ?   ?    36.025   15.700 0.000000 15.69983 
1 1 1  -24  -11   26 o   61.631   19.335   65.596   30.404   0.0000   0.0000   65.596   30.404  ?   ?    61.631   19.335 0.000000 19.33530 
1 1 1  -24  -11   27 f   45.860   11.162   28.860   11.623   0.0000   0.0000   28.860   11.623  ?   ?    45.860   11.162 0.000000 11.16224 
1 1 1  -24  -11   28 o   31.217   11.454   12.522   10.734   0.0000   0.0000   12.522   10.734  ?   ?    31.217   11.454 0.000000 11.45382 
1 1 1  -24  -11   29 o   76.535   10.735   80.012   18.317   0.0000   0.0000   80.012   18.317  ?   ?    76.535   10.735 0.000000 10.73466 
1 1 1  -24  -10    1 o  164.503   7.5918  311.901   28.553  340.348   40.420  283.569   40.339  171.468   10.331  156.290   11.336 15.17778 15.33715 
1 1 1  -24  -10    2 o   72.192   8.0552   60.720   13.104   68.247   17.933   52.096   19.196   76.185   10.551   65.918   13.164 10.26787 16.87046 
1 1 1  -24  -10    3 o  237.621   8.4443  651.166   45.926  649.087   64.827  653.261   65.071  236.510   11.996  237.269   12.002 -0.7596436 16.96911 
1 1 1  -24  -10    4 o   76.933   7.8280   68.848   13.614   63.488   18.228   75.609   20.472   73.262   11.209   80.033   11.487 -6.770874 16.05002 
1 1 1  -24  -10    5 o  320.119   13.861  1195.32  101.478  1195.32  101.478   0.0000   0.0000  320.119   13.861  ?   ?  0.000000 13.86084 
1 1 1  -24  -10    6 o  208.098   8.2026  500.119   39.054  504.929   54.812  495.160   55.660  208.344   11.521  206.232   11.822 2.111374 16.50774 
1 1 1  -24  -10    7 o  145.150   7.6944  243.551   25.512  238.710   35.471  248.738   36.719  143.089   10.896  146.046   11.049 -2.956802 15.51766 
1 1 1  -24  -10    8 o  223.348   12.167  582.267   62.063   0.0000   0.0000  582.267   62.063  ?   ?   223.348   12.167 0.000000 12.16740 
1 1 1  -24  -10    9 o  147.353   7.7914  251.258   26.226  225.690   36.315  279.126   37.914  138.836   11.513  154.690   10.758 -15.85349 15.75766 
1 1 1  -24  -10   10 o  202.624   12.016  480.274   55.562   0.0000   0.0000  480.274   55.562  ?   ?   202.624   12.016 0.000000 12.01556 
1 1 1  -24  -10   11 o  172.834   11.767  350.037   46.345   0.0000   0.0000  350.037   46.345  ?   ?   172.834   11.767 0.000000 11.76722 
1 1 1  -24  -10   12 o   77.981   14.274   73.768   24.577   0.0000   0.0000   73.768   24.577  ?   ?    77.981   14.274 0.000000 14.27360 
1 1 1  -24  -10   13 o  123.346   12.378  180.227   34.527   0.0000   0.0000  180.227   34.527  ?   ?   123.346   12.378 0.000000 12.37760 
1 1 1  -24  -10   14 o   92.612   8.7277  100.440   18.311   94.493   24.497  107.970   27.566   88.857   12.360   94.882   13.016 -6.024200 17.94937 
1 1 1  -24  -10   15 o  269.679   9.6584  850.262   59.614  950.034   84.496  751.377   84.120  282.812   13.068  250.258   14.728 32.55344 19.68968 
1 1 1  -24  -10   16 o  210.273   8.2809  515.701   39.839   0.0000   0.0000  515.701   39.839  ?   ?   210.273   8.2809 0.000000 8.280932 
1 1 1  -24  -10   17 f   56.818   12.630   40.051   16.024   0.0000   0.0000   40.051   16.024  ?   ?    56.818   12.630 0.000000 12.62983 
1 1 1  -24  -10   18 o  104.198   9.7117  129.462   22.931   0.0000   0.0000  129.462   22.931  ?   ?   104.198   9.7117 0.000000 9.711726 
1 1 1  -24  -10   19 o  302.288   9.8134  1089.72   67.915   0.0000   0.0000  1089.72   67.915  ?   ?   302.288   9.8134 0.000000 9.813442 
1 1 1  -24  -10   20 o   66.610   8.9852   53.662   13.371   0.0000   0.0000   53.662   13.371  ?   ?    66.610   8.9852 0.000000 8.985188 
1 1 1  -24  -10   21 f   96.791   8.3090  112.275   18.258   0.0000   0.0000  112.275   18.258  ?   ?    96.791   8.3090 0.000000 8.308955 
1 1 1  -24  -10   22 o   91.268   8.0408  100.161   16.652   0.0000   0.0000  100.161   16.652  ?   ?    91.268   8.0408 0.000000 8.040756 
1 1 1  -24  -10   23 o  118.670   7.8828  169.696   21.323   0.0000   0.0000  169.696   21.323  ?   ?   118.670   7.8828 0.000000 7.882777 
1 1 1  -24  -10   24 o   73.576   9.1629   67.396   15.121   0.0000   0.0000   67.396   15.121  ?   ?    73.576   9.1629 0.000000 9.162862 
1 1 1  -24  -10   25 o   64.692   18.928   67.994   29.847   0.0000   0.0000   67.994   29.847  ?   ?    64.692   18.928 0.000000 18.92769 
1 1 1  -24  -10   27 o   26.376   10.355   6.7506   9.1456   0.0000   0.0000   6.7506   9.1456  ?   ?    26.376   10.355 0.000000 10.35547 
1 1 1  -24  -10   28 o   53.222   10.740   38.525   12.652   0.0000   0.0000   38.525   12.652  ?   ?    53.222   10.740 0.000000 10.74018 
1 1 1  -24  -10   29 o   71.698   11.008   70.356   17.516   0.0000   0.0000   70.356   17.516  ?   ?    71.698   11.008 0.000000 11.00775 
1 1 1  -24   -9    1 o  250.136   12.214  724.928   69.823  724.928   69.823   0.0000   0.0000  250.136   12.214  ?   ?  0.000000 12.21351 
1 1 1  -24   -9    2 o  124.767   10.773  180.999   30.513   0.0000   0.0000  180.999   30.513  ?   ?   124.767   10.773 0.000000 10.77332 
1 1 1  -24   -9    3 o  436.614   11.778  2206.43  117.777  2154.29  166.435  2258.72  166.688  429.203   16.949  439.691   16.567 -10.48792 23.70050 
1 1 1  -24   -9    5 o  261.992   8.8327  792.479   52.973  784.164   74.768  800.860   75.064  259.646   12.599  262.428   12.513 -2.781372 17.75727 
1 1 1  -24   -9    6 o  143.865   7.6339  239.077   25.087  265.400   35.074  211.506   35.896  151.164   10.181  134.553   11.755 16.61076 15.55112 
1 1 1  -24   -9    7 o  242.418   12.419  684.963   68.789   0.0000   0.0000  684.963   68.789  ?   ?   242.418   12.419 0.000000 12.41949 
1 1 1  -24   -9    8 o  204.743   8.2195  484.505   38.501  487.838   53.953  481.046   54.958  204.627   11.548  203.105   11.855 1.522095 16.55001 
1 1 1  -24   -9    9 o  123.561   7.7414  176.800   21.818  160.637   30.163  194.536   31.597  117.041   11.385  129.040   10.780 -11.99900 15.67893 
1 1 1  -24   -9   10 o   96.654   8.0386  108.597   17.651   82.550   24.057  138.969   25.977   83.118   13.055  108.934   10.534 -25.81556 16.77466 
1 1 1  -24   -9   11 o   32.098   13.385   2.8529   16.366   0.0000   0.0000   2.8529   16.366  ?   ?    32.098   13.385 0.000000 13.38481 
1 1 1  -24   -9   12 o  166.719   12.016  326.399   45.616   0.0000   0.0000  326.399   45.616  ?   ?   166.719   12.016 0.000000 12.01594 
1 1 1  -24   -9   13 o  180.241   8.3121  377.012   34.253  403.737   47.267  347.458   49.706  185.633   11.159  171.594   12.727 14.03893 16.92579 
1 1 1  -24   -9   14 o  195.439   8.5106  443.834   38.039  447.638   52.741  439.709   54.915  195.046   11.851  193.036   12.476 2.010361 17.20787 
1 1 1  -24   -9   15 o   48.934   14.153   29.177   16.775   29.177   16.775   0.0000   0.0000   48.934   14.153  ?   ?  0.000000 14.15344 
1 1 1  -24   -9   16 o  226.869   9.1963  602.063   47.729  675.116   67.077  527.140   67.930  238.386   12.316  209.327   14.241 29.05899 18.82767 
1 1 1  -24   -9   17 o   97.414   10.341  113.041   22.742   0.0000   0.0000  113.041   22.742  ?   ?    97.414   10.341 0.000000 10.34143 
1 1 1  -24   -9   18 o   85.423   9.9828   87.415   19.181   0.0000   0.0000   87.415   19.181  ?   ?    85.423   9.9828 0.000000 9.982796 
1 1 1  -24   -9   19 o   41.182   12.843   20.797   13.434   0.0000   0.0000   20.797   13.434  ?   ?    41.182   12.843 0.000000 12.84256 
1 1 1  -24   -9   20 o   51.763   16.030   34.962   20.971   0.0000   0.0000   34.962   20.971  ?   ?    51.763   16.030 0.000000 16.03010 
1 1 1  -24   -9   21 o  105.635   13.698  142.397   32.390   0.0000   0.0000  142.397   32.390  ?   ?   105.635   13.698 0.000000 13.69762 
1 1 1  -24   -9   22 o  104.836   8.1712  131.906   19.483   0.0000   0.0000  131.906   19.483  ?   ?   104.836   8.1712 0.000000 8.171162 
1 1 1  -24   -9   23 o   67.527   9.0258   56.153   13.623   0.0000   0.0000   56.153   13.623  ?   ?    67.527   9.0258 0.000000 9.025841 
1 1 1  -24   -9   24 o   42.549   11.330   23.799   11.248   0.0000   0.0000   23.799   11.248  ?   ?    42.549   11.330 0.000000 11.33007 
1 1 1  -24   -9   25 o   60.788   11.125   48.289   14.932   0.0000   0.0000   48.289   14.932  ?   ?    60.788   11.125 0.000000 11.12492 
1 1 1  -24   -9   26 o   55.794   19.630   52.764   31.157   0.0000   0.0000   52.764   31.157  ?   ?    55.794   19.630 0.000000 19.63047 
1 1 1  -24   -9   27 o   41.620   17.517   22.498   28.431   0.0000   0.0000   22.498   28.431  ?   ?    41.620   17.517 0.000000 17.51739 
1 1 1  -24   -9   28 o   40.220   11.874   22.789   11.702   0.0000   0.0000   22.789   11.702  ?   ?    40.220   11.874 0.000000 11.87411 
1 1 1  -24   -9   29 o   86.298   8.5013   94.809   16.600   0.0000   0.0000   94.809   16.600  ?   ?    86.298   8.5013 0.000000 8.501315 
1 1 1  -24   -8    1 o  164.617   10.814  313.915   40.585  313.915   40.585   0.0000   0.0000  164.617   10.814  ?   ?  0.000000 10.81435 
1 1 1  -24   -8    2 o  286.987   13.028  955.326   85.485  955.326   85.485   0.0000   0.0000  286.987   13.028  ?   ?  0.000000 13.02762 
1 1 1  -24   -8    3 o   92.339   10.754   99.741   22.339   99.741   22.339   0.0000   0.0000   92.339   10.754  ?   ?  0.000000 10.75427 
1 1 1  -24   -8    4 o  133.154   7.5201  204.660   22.862  207.398   32.048  201.824   32.622  133.596   10.550  131.716   10.901 1.879791 15.17021 
1 1 1  -24   -8    5 o  142.042   7.5963  232.924   24.645  220.079   34.441  246.405   35.282  137.507   11.018  145.618   10.643 -8.111298 15.31857 
1 1 1  -24   -8    6 o  190.474   11.454  421.800   49.781   0.0000   0.0000  421.800   49.781  ?   ?   190.474   11.454 0.000000 11.45351 
1 1 1  -24   -8    7 o   28.948   9.8623   8.9275   7.8369   11.864   11.101   6.0104   11.065   33.742   11.729   29.225   11.415 4.517454 16.36631 
1 1 1  -24   -8    8 o  385.797   10.965  1727.12   96.875  1627.67  136.559  1827.86  137.448  371.925   16.054  394.684   15.220 -22.75824 22.12185 
1 1 1  -24   -8    9 o  204.770   8.2658  484.786   38.722  476.645   54.212  493.266   55.328  202.158   11.748  205.652   11.785 -3.494644 16.64077 
1 1 1  -24   -8   10 f   95.378   8.2508  105.814   17.863   81.473   23.850  136.917   26.959   82.599   13.027  108.035   11.041 -25.43575 17.07584 
1 1 1  -24   -8   11 o   33.758   11.290   12.519   10.270   25.949   13.024  -9.5652   16.702   46.333   12.124   27.168   12.336 19.16525 17.29646 
1 1 1  -24   -8   12 o  263.065   13.264  813.308   79.734   0.0000   0.0000  813.308   79.734  ?   ?   263.065   13.264 0.000000 13.26431 
1 1 1  -24   -8   13 o  205.533   12.422  496.670   58.255   0.0000   0.0000  496.670   58.255  ?   ?   205.533   12.422 0.000000 12.42177 
1 1 1  -24   -8   14 o  162.108   8.2574  305.220   30.585  313.183   42.034  296.261   44.587  163.291   11.299  158.416   12.376 4.874969 16.75756 
1 1 1  -24   -8   15 o  168.899   8.3232  331.941   32.128  309.705   44.127  357.024   46.867  161.835   11.979  173.882   11.828 -12.04628 16.83446 
1 1 1  -24   -8   16 o  117.839   9.1770  162.978   24.595  179.807   36.134  148.450   33.573  122.390   13.081  110.935   13.478 11.45516 18.78218 
1 1 1  -24   -8   17 o   92.179   7.1101   99.234   14.909   85.285   30.794  103.504   17.039   81.983   16.945   93.928   7.9886 -11.94550 18.73389 
1 1 1  -24   -8   18 o  165.226   10.268  324.453   38.698   0.0000   0.0000  324.453   38.698  ?   ?   165.226   10.268 0.000000 10.26752 
1 1 1  -24   -8   19 o   86.078   10.442   89.532   20.185   0.0000   0.0000   89.532   20.185  ?   ?    86.078   10.442 0.000000 10.44248 
1 1 1  -24   -8   20 o  125.593   7.7891  186.327   22.315   0.0000   0.0000  186.327   22.315  ?   ?   125.593   7.7891 0.000000 7.789052 
1 1 1  -24   -8   21 o   52.046   16.002   35.944   20.942   0.0000   0.0000   35.944   20.942  ?   ?    52.046   16.002 0.000000 16.00186 
1 1 1  -24   -8   22 o  114.415   8.0841  156.604   21.067   0.0000   0.0000  156.604   21.067  ?   ?   114.415   8.0841 0.000000 8.084053 
1 1 1  -24   -8   23 o   28.030   10.752   7.3868   9.6864   0.0000   0.0000   7.3868   9.6864  ?   ?    28.030   10.752 0.000000 10.75239 
1 1 1  -24   -8   25 o   61.346   9.9102   47.822   13.462   0.0000   0.0000   47.822   13.462  ?   ?    61.346   9.9102 0.000000 9.910207 
1 1 1  -24   -8   26 o   54.863   10.461   39.094   12.676   0.0000   0.0000   39.094   12.676  ?   ?    54.863   10.461 0.000000 10.46057 
1 1 1  -24   -8   27 o   36.142   16.507   1.9416   30.461   0.0000   0.0000   1.9416   30.461  ?   ?    36.142   16.507 0.000000 16.50680 
1 1 1  -24   -8   28 f   46.657   18.690   37.311   30.361   0.0000   0.0000   37.311   30.361  ?   ?    46.657   18.690 0.000000 18.68985 
1 1 1  -24   -8   29 o   41.083   11.418   23.610   11.140   0.0000   0.0000   23.610   11.140  ?   ?    41.083   11.418 0.000000 11.41796 
1 1 1  -24   -7    1 o  302.009   13.355  1057.30   92.235  1057.30   92.235   0.0000   0.0000  302.009   13.355  ?   ?  0.000000 13.35531 
1 1 1  -24   -7    2 o  192.045   11.234  427.182   49.243  427.182   49.243   0.0000   0.0000  192.045   11.234  ?   ?  0.000000 11.23427 
1 1 1  -24   -7    3 o  113.406   7.4434  148.540   19.244  133.958   26.577  164.611   27.901  107.168   10.973  119.015   10.329 -11.84745 15.06924 
1 1 1  -24   -7    4 o  373.467   10.636  1612.06   90.970  1557.09  128.656  1667.03  128.645  365.386   15.394  378.305   14.863 -12.91953 21.39805 
1 1 1  -24   -7    5 o  187.276   11.234  407.131   48.010   0.0000   0.0000  407.131   48.010  ?   ?   187.276   11.234 0.000000 11.23448 
1 1 1  -24   -7    6 o  240.451   8.5583  667.393   47.100  649.586   66.508  685.308   66.711  236.329   12.319  242.839   12.021 -6.510590 17.21184 
1 1 1  -24   -7    7 o   94.455   7.7289  103.467   16.589  109.171   22.878   97.141   24.091   96.583   10.502   90.770   11.861 5.812531 15.84199 
1 1 1  -24   -7    8 o  300.503   9.5230  1044.81   65.520  973.023   92.373  1117.49   92.949  288.417   14.013  309.504   13.130 -21.08734 19.20305 
1 1 1  -24   -7    9 o  124.478   7.8613  179.398   22.318  154.521   30.569  207.797   32.661  114.737   11.789  133.456   10.767 -18.71886 15.96609 
1 1 1  -24   -7   10 o  276.954   9.2682  888.140   58.761  812.801   82.376  966.189   83.844  263.360   13.691  287.604   12.749 -24.24448 18.70765 
1 1 1  -24   -7   11 o  177.751   11.403  368.995   46.222  368.995   46.222   0.0000   0.0000  177.751   11.403  ?   ?  0.000000 11.40345 
1 1 1  -24   -7   12 o   48.090   15.342   26.887   19.070   0.0000   0.0000   26.887   19.070  ?   ?    48.090   15.342 0.000000 15.34175 
1 1 1  -24   -7   13 o  199.986   12.315  469.759   56.187   0.0000   0.0000  469.759   56.187  ?   ?   199.986   12.315 0.000000 12.31546 
1 1 1  -24   -7   14 o  141.879   12.106  237.479   39.000   0.0000   0.0000  237.479   39.000  ?   ?   141.879   12.106 0.000000 12.10631 
1 1 1  -24   -7   15 o   45.585   11.915   25.312   12.588   17.525   16.365   36.597   19.700   40.523   14.229   54.549   15.193 -14.02605 20.81601 
1 1 1  -24   -7   16 o   60.141   11.007   43.742   14.616   53.936   19.963   31.964   21.458   66.217   13.606   51.477   16.256 14.74037 21.19891 
1 1 1  -24   -7   17 o  235.806   9.2773  652.135   50.053  725.483   70.803  578.862   70.767  246.428   12.575  218.848   14.182 27.57994 18.95403 
1 1 1  -24   -7   18 o  174.853   8.0003  358.023   31.983   0.0000   0.0000  358.023   31.983  ?   ?   174.853   8.0003 0.000000 8.000280 
1 1 1  -24   -7   19 o   62.215   11.803   47.938   16.218   0.0000   0.0000   47.938   16.218  ?   ?    62.215   11.803 0.000000 11.80297 
1 1 1  -24   -7   20 o   55.248   11.977   38.387   14.730   0.0000   0.0000   38.387   14.730  ?   ?    55.248   11.977 0.000000 11.97658 
1 1 1  -24   -7   21 o   84.760   8.0504   85.710   15.455   0.0000   0.0000   85.710   15.455  ?   ?    84.760   8.0504 0.000000 8.050439 
1 1 1  -24   -7   22 o   41.626   11.017   22.008   10.675   0.0000   0.0000   22.008   10.675  ?   ?    41.626   11.017 0.000000 11.01694 
1 1 1  -24   -7   23 o   50.624   19.466   34.116   31.799   0.0000   0.0000   34.116   31.799  ?   ?    50.624   19.466 0.000000 19.46595 
1 1 1  -24   -7   24 o   52.333   10.429   34.992   12.072   0.0000   0.0000   34.992   12.072  ?   ?    52.333   10.429 0.000000 10.42850 
1 1 1  -24   -7   25 o   28.420   10.952   7.8927   10.082   0.0000   0.0000   7.8927   10.082  ?   ?    28.420   10.952 0.000000 10.95204 
1 1 1  -24   -7   26 o   41.282   11.543   22.729   11.348   0.0000   0.0000   22.729   11.348  ?   ?    41.282   11.543 0.000000 11.54293 
1 1 1  -24   -7   27 o   46.355   11.966   29.456   12.802   0.0000   0.0000   29.456   12.802  ?   ?    46.355   11.966 0.000000 11.96560 
1 1 1  -24   -7   28 o   67.000   19.142   78.219   30.863   0.0000   0.0000   78.219   30.863  ?   ?    67.000   19.142 0.000000 19.14160 
1 1 1  -24   -7   29 o   32.908   10.571   14.396   9.0420   0.0000   0.0000   14.396   9.0420  ?   ?    32.908   10.571 0.000000 10.57080 
1 1 1  -24   -6    1 o  175.920   10.981  358.285   44.065  358.285   44.065   0.0000   0.0000  175.920   10.981  ?   ?  0.000000 10.98135 
1 1 1  -24   -6    2 o  279.515   12.881  905.555   82.313  905.555   82.313   0.0000   0.0000  279.515   12.881  ?   ?  0.000000 12.88052 
1 1 1  -24   -6    4 o  251.334   12.336  732.912   70.857   0.0000   0.0000  732.912   70.857  ?   ?   251.334   12.336 0.000000 12.33562 
1 1 1  -24   -6    5 o  225.533   8.3787  586.731   43.244  564.242   60.955  609.522   61.361  220.402   12.111  229.194   11.717 -8.792358 16.85129 
1 1 1  -24   -6    6 o  296.358   9.4003  1014.58   63.783  1000.85   90.047  1028.40   90.360  293.163   13.434  297.225   13.295 -4.062866 18.90088 
1 1 1  -24   -6    7 o  170.674   7.8002  336.280   30.438  352.116   43.031  320.422   43.061  174.090   10.836  165.920   11.390 8.169769 15.72128 
1 1 1  -24   -6    8 o   37.545   10.427   16.797   9.2942   31.646   11.579 -10.1018   15.584   51.425   10.182   25.886   11.817 25.53817 15.59840 
1 1 1  -24   -6    9 o  200.790   8.2315  465.904   37.809  470.379   53.369  461.394   53.572  200.945   11.635  198.965   11.798 1.979507 16.57033 
1 1 1  -24   -6   10 o  121.056   10.951  171.366   30.062  171.366   30.062   0.0000   0.0000  121.056   10.951  ?   ?  0.000000 10.95086 
1 1 1  -24   -6   11 o   75.138   9.0588   66.219   15.289   76.305   20.790   54.338   22.564   80.194   11.649   66.743   15.101 13.45052 19.07204 
1 1 1  -24   -6   12 o  161.810   8.1537  303.293   30.148  336.395   42.047  268.271   43.250  169.762   10.861  151.033   12.606 18.72890 16.63986 
1 1 1  -24   -6   13 o  206.910   12.381  502.520   58.456   0.0000   0.0000  502.520   58.456  ?   ?   206.910   12.381 0.000000 12.38051 
1 1 1  -24   -6   14 o  269.959   13.516  859.938   83.380   0.0000   0.0000  859.938   83.380  ?   ?   269.959   13.516 0.000000 13.51594 
1 1 1  -24   -6   15 o  116.386   12.503  161.150   32.836   0.0000   0.0000  161.150   32.836  ?   ?   116.386   12.503 0.000000 12.50289 
1 1 1  -24   -6   16 o  263.176   13.617  825.933   81.876   0.0000   0.0000  825.933   81.876  ?   ?   263.176   13.617 0.000000 13.61730 
1 1 1  -24   -6   17 o   57.588   10.949   40.326   13.926   17.275   18.232   72.617   21.578   40.978   14.944   77.208   12.627 -36.23004 19.56485 
1 1 1  -24   -6   18 o   54.235   18.683   35.634   28.143   35.634   28.143   0.0000   0.0000   54.235   18.683  ?   ?  0.000000 18.68288 
1 1 1  -24   -6   19 o  126.131   7.7094  186.843   22.185   0.0000   0.0000  186.843   22.185  ?   ?   126.131   7.7094 0.000000 7.709370 
1 1 1  -24   -6   20 o   29.088   11.440   6.5633   11.178   0.0000   0.0000   6.5633   11.178  ?   ?    29.088   11.440 0.000000 11.43986 
1 1 1  -24   -6   21 o   23.893   10.166   0.8751   9.7480   0.0000   0.0000   0.8751   9.7480  ?   ?    23.893   10.166 0.000000 10.16553 
1 1 1  -24   -6   22 o   27.227   12.044  -2.3856   14.824   0.0000   0.0000  -2.3856   14.824  ?   ?    27.227   12.044 0.000000 12.04397 
1 1 1  -24   -6   23 o   26.336   10.615   4.8053   9.8583   0.0000   0.0000   4.8053   9.8583  ?   ?    26.336   10.615 0.000000 10.61499 
1 1 1  -24   -6   24 o   52.879   9.6319   35.140   11.246   0.0000   0.0000   35.140   11.246  ?   ?    52.879   9.6319 0.000000 9.631933 
1 1 1  -24   -6   25 o   18.692   8.4841  -3.6870   7.8906   0.0000   0.0000  -3.6870   7.8906  ?   ?    18.692   8.4841 0.000000 8.484067 
1 1 1  -24   -6   26 o   73.056   9.1455   66.607   14.982   0.0000   0.0000   66.607   14.982  ?   ?    73.056   9.1455 0.000000 9.145452 
1 1 1  -24   -6   27 o   57.671   9.6619   42.669   12.322   0.0000   0.0000   42.669   12.322  ?   ?    57.671   9.6619 0.000000 9.661854 
1 1 1  -24   -6   28 o   42.271   10.545   23.979   10.184   0.0000   0.0000   23.979   10.184  ?   ?    42.271   10.545 0.000000 10.54471 
1 1 1  -24   -6   29 o   56.467   18.928   56.893   28.863   0.0000   0.0000   56.893   28.863  ?   ?    56.467   18.928 0.000000 18.92776 
1 1 1  -24   -5    1 o  278.308   12.820  896.965   81.575  896.965   81.575   0.0000   0.0000  278.308   12.820  ?   ?  0.000000 12.82044 
1 1 1  -24   -5    4 o  432.704   16.753  2187.50  165.864  2187.50  165.864   0.0000   0.0000  432.704   16.753  ?   ?  0.000000 16.75262 
1 1 1  -24   -5    5 o  171.452   7.8089  339.058   30.612  330.417   43.041  347.904   43.547  168.691   11.193  173.148   11.028 -4.456604 15.71337 
1 1 1  -24   -5    6 o   72.467   8.2440   61.272   13.452   41.940   18.418   83.379   19.696   58.905   13.870   84.322   10.410 -25.41728 17.34203 
1 1 1  -24   -5    7 f  180.275   7.9321  375.139   32.701  381.270   45.970  368.860   46.527  181.138   11.124  178.081   11.458 3.057159 15.96951 
1 1 1  -24   -5    8 o  402.771   11.287  1881.62  104.117  1731.96  146.871  2032.82  147.620  383.702   16.737  416.507   15.488 -32.80527 22.80359 
1 1 1  -24   -5    9 o  187.956   8.1534  408.204   35.048  360.405   48.874  458.808   50.287  175.692   12.210  198.630   11.088 -22.93774 16.49338 
1 1 1  -24   -5   10 o  179.520   8.1688  372.597   33.530  376.933   46.976  368.094   47.873  179.824   11.455  177.597   11.826 2.226761 16.46422 
1 1 1  -24   -5   11 o  116.541   8.1438  157.539   21.620  139.506   29.843  177.459   31.366  108.810   12.172  123.100   11.239 -14.28922 16.56706 
1 1 1  -24   -5   12 o   33.363   12.809   8.8818   13.755   8.8818   13.755   0.0000   0.0000   33.363   12.809  ?   ?  0.000000 12.80920 
1 1 1  -24   -5   13 o  127.381   8.2052  188.380   23.833  199.008   32.959  176.733   34.505  130.258   11.144  122.337   12.478 7.920853 16.72993 
1 1 1  -24   -5   14 o  133.962   12.038  211.613   36.575   0.0000   0.0000  211.613   36.575  ?   ?   133.962   12.038 0.000000 12.03792 
1 1 1  -24   -5   15 o  134.546   12.180  214.323   37.160   0.0000   0.0000  214.323   37.160  ?   ?   134.546   12.180 0.000000 12.17961 
1 1 1  -24   -5   16 o  185.553   8.5319  401.231   36.195  405.405   50.495  396.820   51.910  185.065   11.966  182.845   12.459 2.219421 17.27451 
1 1 1  -24   -5   17 o  135.118   8.4371  213.659   26.003  207.074   35.977  220.862   37.628  131.616   12.058  135.889   12.209 -4.273315 17.15928 
1 1 1  -24   -5   18 o   89.801   10.426   96.537   21.065  117.118   33.167   82.622   27.271   96.772   15.471   81.083   15.230 15.68896 21.71002 
1 1 1  -24   -5   19 o  117.801   7.8755  163.152   21.146   0.0000   0.0000  163.152   21.146  ?   ?   117.801   7.8755 0.000000 7.875478 
1 1 1  -24   -5   20 o   31.730   10.821   11.366   9.4342   0.0000   0.0000   11.366   9.4342  ?   ?    31.730   10.821 0.000000 10.82054 
1 1 1  -24   -5   21 o   52.687   11.845   35.115   13.959   0.0000   0.0000   35.115   13.959  ?   ?    52.687   11.845 0.000000 11.84550 
1 1 1  -24   -5   22 o   99.221   9.7845  119.722   21.966   0.0000   0.0000  119.722   21.966  ?   ?    99.221   9.7845 0.000000 9.784487 
1 1 1  -24   -5   23 o   38.550   11.901   18.831   11.569   0.0000   0.0000   18.831   11.569  ?   ?    38.550   11.901 0.000000 11.90052 
1 1 1  -24   -5   24 o   59.779   8.9691   44.146   11.912   0.0000   0.0000   44.146   11.912  ?   ?    59.779   8.9691 0.000000 8.969054 
1 1 1  -24   -5   25 o   65.837   9.1905   53.862   13.494   0.0000   0.0000   53.862   13.494  ?   ?    65.837   9.1905 0.000000 9.190546 
1 1 1  -24   -5   26 o   33.246   10.845   13.910   9.4956   0.0000   0.0000   13.910   9.4956  ?   ?    33.246   10.845 0.000000 10.84532 
1 1 1  -24   -5   27 o   57.695   9.3788   42.361   11.979   0.0000   0.0000   42.361   11.979  ?   ?    57.695   9.3788 0.000000 9.378792 
1 1 1  -24   -5   28 o   44.103   9.8933   25.571   9.7557   0.0000   0.0000   25.571   9.7557  ?   ?    44.103   9.8933 0.000000 9.893342 
1 1 1  -24   -5   29 o   50.884   18.314   44.084   27.262   0.0000   0.0000   44.084   27.262  ?   ?    50.884   18.314 0.000000 18.31378 
1 1 1  -24   -4    1 o  134.600   10.567  210.067   32.346  210.067   32.346   0.0000   0.0000  134.600   10.567  ?   ?  0.000000 10.56740 
1 1 1  -24   -4    3 o  121.676   10.438  171.985   28.835  171.985   28.835   0.0000   0.0000  121.676   10.438  ?   ?  0.000000 10.43816 
1 1 1  -24   -4    4 o   78.025   11.213   71.733   19.481   71.733   19.481   0.0000   0.0000   78.025   11.213  ?   ?  0.000000 11.21305 
1 1 1  -24   -4    5 o   99.313   7.5007  114.124   16.951  120.817   24.044  107.511   23.900  101.766   10.455   95.827   11.084 5.939171 15.23660 
1 1 1  -24   -4    6 o  123.992   7.5863  177.626   21.460  183.008   30.023  172.004   30.686  125.409   10.541  121.444   11.147 3.965569 15.34106 
1 1 1  -24   -4    7 o  260.436   8.9129  783.281   53.135  760.907   74.951  805.886   75.339  255.666   12.829  263.226   12.521 -7.560562 17.92649 
1 1 1  -24   -4    8 o  322.030   9.9071  1199.76   73.051  1102.29  102.935  1298.66  103.687  306.962   14.670  333.711   13.582 -26.74847 19.99217 
1 1 1  -24   -4    9 o  327.393   10.045  1241.03   75.301  1254.07  106.429  1227.96  106.553  327.477   14.211  323.965   14.383 3.511536 20.21933 
1 1 1  -24   -4   10 o  221.387   8.5827  566.632   43.476  547.930   61.108  585.802   61.869  216.706   12.352  224.176   12.083 -7.469986 17.27934 
1 1 1  -24   -4   11 o  229.630   8.7363  610.137   45.905  638.993   64.785  581.039   65.056  234.002   12.118  222.883   12.786 11.11847 17.61621 
1 1 1  -24   -4   12 o  140.222   8.1121  227.844   25.965  226.065   36.285  229.710   37.172  138.917   11.497  139.988   11.690 -1.072021 16.39579 
1 1 1  -24   -4   13 o   29.953   11.289   7.7061   10.561   3.9913   13.993   12.623   16.098   30.575   12.526   37.373   13.969 -6.797997 18.76238 
1 1 1  -24   -4   14 f   69.890   14.603   59.711   22.642   0.0000   0.0000   59.711   22.642  ?   ?    69.890   14.603 0.000000 14.60324 
1 1 1  -24   -4   15 o  166.428   12.142  326.909   46.007   0.0000   0.0000  326.909   46.007  ?   ?   166.428   12.142 0.000000 12.14219 
1 1 1  -24   -4   16 o   93.124   13.909  105.200   28.785   0.0000   0.0000  105.200   28.785  ?   ?    93.124   13.909 0.000000 13.90920 
1 1 1  -24   -4   17 o  186.006   8.5394  404.319   36.316  417.548   50.484  390.131   52.280  187.413   11.810  180.625   12.707 6.788162 17.34793 
1 1 1  -24   -4   18 f   68.234   10.063   56.001   15.268   54.852   21.001   57.290   22.237   66.112   14.275   67.415   14.796 -1.303062 20.55966 
1 1 1  -24   -4   19 o   38.362   13.720   15.976   15.275   51.991   26.426  -2.0942   18.719   63.020   17.613   31.260   13.691 31.76002 22.30806 
1 1 1  -24   -4   20 o   65.283   8.7299   51.150   12.738   0.0000   0.0000   51.150   12.738  ?   ?    65.283   8.7299 0.000000 8.729896 
1 1 1  -24   -4   22 o  114.951   9.7320  160.155   25.405   0.0000   0.0000  160.155   25.405  ?   ?   114.951   9.7320 0.000000 9.731987 
1 1 1  -24   -4   23 o   69.513   8.4845   58.604   13.241   0.0000   0.0000   58.604   13.241  ?   ?    69.513   8.4845 0.000000 8.484491 
1 1 1  -24   -4   24 o   53.271   10.050   35.781   11.823   0.0000   0.0000   35.781   11.823  ?   ?    53.271   10.050 0.000000 10.05012 
1 1 1  -24   -4   25 o   67.383   8.4816   55.669   12.812   0.0000   0.0000   55.669   12.812  ?   ?    67.383   8.4816 0.000000 8.481621 
1 1 1  -24   -4   26 o  112.204   7.8256  152.565   20.003   0.0000   0.0000  152.565   20.003  ?   ?   112.204   7.8256 0.000000 7.825639 
1 1 1  -24   -4   27 o   82.929   8.0806   84.610   15.167   0.0000   0.0000   84.610   15.167  ?   ?    82.929   8.0806 0.000000 8.080588 
1 1 1  -24   -4   28 o   33.911   10.194   15.058   8.5642   0.0000   0.0000   15.058   8.5642  ?   ?    33.911   10.194 0.000000 10.19420 
1 1 1  -24   -4   29 o   60.616   8.9819   46.695   12.104   0.0000   0.0000   46.695   12.104  ?   ?    60.616   8.9819 0.000000 8.981874 
1 1 1  -24   -3    2 o  322.025   13.855  1202.64  102.038  1202.64  102.038   0.0000   0.0000  322.025   13.855  ?   ?  0.000000 13.85452 
1 1 1  -24   -3    3 f   75.616   11.156   67.388   18.759   67.388   18.759   0.0000   0.0000   75.616   11.156  ?   ?  0.000000 11.15638 
1 1 1  -24   -3    4 o  155.743   10.858  281.388   38.525  281.388   38.525   0.0000   0.0000  155.743   10.858  ?   ?  0.000000 10.85830 
1 1 1  -24   -3    5 o   47.919   12.513   27.572   13.892   27.572   13.892   0.0000   0.0000   47.919   12.513  ?   ?  0.000000 12.51287 
1 1 1  -24   -3    6 o  291.043   9.3723  978.140   62.450  902.615   88.023  1054.69   88.616  278.349   13.838  301.259   12.861 -22.90979 18.89156 
1 1 1  -24   -3    7 o  187.477   8.0993  405.687   34.727  361.137   48.561  452.319   49.682  176.091   12.103  197.412   11.022 -21.32114 16.36970 
1 1 1  -24   -3    8 o  196.897   8.3153  447.735   37.449  410.737   52.962  484.728   52.959  187.702   12.377  204.234   11.356 -16.53223 16.79761 
1 1 1  -24   -3    9 o  276.222   9.2912  882.249   58.750  947.864   83.573  818.144   82.607  285.212   12.815  264.638   13.663 20.57346 18.73199 
1 1 1  -24   -3   10 o  209.632   8.5134  508.020   40.828  513.826   57.535  502.130   57.946  209.957   12.004  207.478   12.237 2.478561 17.14172 
1 1 1  -24   -3   11 o  333.617   10.219  1290.78   78.066  1294.08  110.193  1287.45  110.611  332.091   14.509  331.189   14.605 0.9028320 20.58690 
1 1 1  -24   -3   12 o  172.139   8.2255  343.057   32.366  366.461   45.339  318.739   46.217  177.184   11.220  164.886   12.316 12.29803 16.66038 
1 1 1  -24   -3   13 o   17.633   8.3372 -10.3202   8.8941 -15.9997   11.460  -1.7178   14.104   19.125   9.1598   27.732   12.018 -8.606382 15.11083 
1 1 1  -24   -3   14 f  158.801   8.2718  292.665   30.009  288.573   41.940  296.958   42.956  156.702   11.761  158.936   11.876 -2.234161 16.71370 
1 1 1  -24   -3   15 o  104.872   12.639  131.120   29.775   0.0000   0.0000  131.120   29.775  ?   ?   104.872   12.639 0.000000 12.63922 
1 1 1  -24   -3   16 o   88.982   13.347   95.796   26.388   0.0000   0.0000   95.796   26.388  ?   ?    88.982   13.347 0.000000 13.34727 
1 1 1  -24   -3   17 f  122.454   12.320  179.720   34.116   0.0000   0.0000  179.720   34.116  ?   ?   122.454   12.320 0.000000 12.32019 
1 1 1  -24   -3   18 o  184.352   8.6276  398.762   36.361  361.723   50.808  437.647   52.058  173.113   12.895  191.167   11.939 -18.05373 17.57326 
1 1 1  -24   -3   19 o  164.383   8.5643  318.225   32.162  331.736   45.006  304.125   45.978  165.807   11.920  158.128   12.793 7.679016 17.48550 
1 1 1  -24   -3   21 o  124.764   7.6807  183.894   21.861   0.0000   0.0000  183.894   21.861  ?   ?   124.764   7.6807 0.000000 7.680673 
1 1 1  -24   -3   23 o  115.928   9.7099  163.903   25.568   0.0000   0.0000  163.903   25.568  ?   ?   115.928   9.7099 0.000000 9.709910 
1 1 1  -24   -3   24 o   57.440   9.8052   41.242   12.448   0.0000   0.0000   41.242   12.448  ?   ?    57.440   9.8052 0.000000 9.805201 
1 1 1  -24   -3   25 o   18.475   8.4333  -4.3422   7.9364   0.0000   0.0000  -4.3422   7.9364  ?   ?    18.475   8.4333 0.000000 8.433310 
1 1 1  -24   -3   26 o   29.758   10.501   10.276   8.9207   0.0000   0.0000   10.276   8.9207  ?   ?    29.758   10.501 0.000000 10.50106 
1 1 1  -24   -3   27 o   71.207   8.3917   62.785   13.436   0.0000   0.0000   62.785   13.436  ?   ?    71.207   8.3917 0.000000 8.391718 
1 1 1  -24   -3   28 o   37.966   10.738   19.176   9.7618   0.0000   0.0000   19.176   9.7618  ?   ?    37.966   10.738 0.000000 10.73822 
1 1 1  -24   -2    1 o  182.582   11.100  385.776   46.240  385.776   46.240   0.0000   0.0000  182.582   11.100  ?   ?  0.000000 11.09997 
1 1 1  -24   -2    2 o   31.532   11.443   9.4198   10.671   9.4198   10.671   0.0000   0.0000   31.532   11.443  ?   ?  0.000000 11.44289 
1 1 1  -24   -2    3 o  440.509   16.929  2263.47  170.643  2263.47  170.643   0.0000   0.0000  440.509   16.929  ?   ?  0.000000 16.92945 
1 1 1  -24   -2    4 o  200.199   11.464  464.600   52.392  464.600   52.392   0.0000   0.0000  200.199   11.464  ?   ?  0.000000 11.46363 
1 1 1  -24   -2    5 o  114.055   10.718  151.542   27.697  151.542   27.697   0.0000   0.0000  114.055   10.718  ?   ?  0.000000 10.71848 
1 1 1  -24   -2    6 o  319.531   9.8027  1179.48   71.721  1190.33  101.535  1168.68  101.322  319.752   13.885  316.789   13.986 2.962738 19.70808 
1 1 1  -24   -2    7 o  272.398   9.1171  856.905   56.852  889.911   80.541  824.127   80.262  276.627   12.735  266.041   13.201 10.58600 18.34258 
1 1 1  -24   -2    8 o  180.249   8.1883  375.227   33.747  399.879   47.916  350.964   47.537  185.465   11.324  173.549   12.023 11.91644 16.51583 
1 1 1  -24   -2    9 o  103.283   8.3768  123.814   19.664  106.232   27.841  141.313   27.776   94.690   13.183  109.888   11.182 -15.19759 17.28645 
1 1 1  -24   -2   10 o  508.963   13.417  3021.62  156.410  3256.44  221.316  2787.30  221.079  524.374   18.440  483.734   19.979 40.63956 27.18793 
1 1 1  -24   -2   11 o  158.863   8.1324  291.990   29.518  308.564   41.336  274.745   42.167  162.668   11.152  153.215   12.103 9.453537 16.45799 
1 1 1  -24   -2   12 o  113.741   8.3628  150.253   21.653  175.970   30.409  123.802   30.840  122.607   10.934  102.042   13.516 20.56422 17.38442 
1 1 1  -24   -2   13 o  247.085   9.0695  707.821   51.285  715.784   72.401  699.800   72.656  247.080   12.826  244.213   13.025 2.866547 18.28002 
1 1 1  -24   -2   14 o  291.788   9.7090  990.185   64.854  969.650   91.448  1010.96   91.988  286.547   13.963  292.732   13.746 -6.185394 19.59409 
1 1 1  -24   -2   15 o  118.777   8.3649  164.377   22.631  163.760   31.435  165.040   32.608  117.614   11.819  117.945   12.237 -0.3302383 17.01296 
1 1 1  -24   -2   16 o  223.968   12.843  595.675   65.665   0.0000   0.0000  595.675   65.665  ?   ?   223.968   12.843 0.000000 12.84321 
1 1 1  -24   -2   17 o  219.356   12.908  575.488   64.625   0.0000   0.0000  575.488   64.625  ?   ?   219.356   12.908 0.000000 12.90842 
1 1 1  -24   -2   18 o  113.834   12.192  156.408   31.320  156.408   31.320   0.0000   0.0000  113.834   12.192  ?   ?  0.000000 12.19159 
1 1 1  -24   -2   19 o  126.544   8.5384  188.864   24.625  158.896   34.287  220.787   35.388  113.689   13.414  135.361   11.513 -21.67208 17.67701 
1 1 1  -24   -2   20 o  146.207   8.5175  252.797   28.425  239.254   39.402  267.495   41.045  139.839   12.420  148.071   12.200 -8.232147 17.40974 
1 1 1  -24   -2   21 o   64.601   7.9906   49.897   11.582   0.0000   0.0000   49.897   11.582  ?   ?    64.601   7.9906 0.000000 7.990582 
1 1 1  -24   -2   22 o   59.676   9.5350   43.679   12.605   0.0000   0.0000   43.679   12.605  ?   ?    59.676   9.5350 0.000000 9.535028 
1 1 1  -24   -2   23 o   95.199   10.148  111.373   21.806   0.0000   0.0000  111.373   21.806  ?   ?    95.199   10.148 0.000000 10.14819 
1 1 1  -24   -2   24 o   25.329   10.206   4.4075   9.1101   0.0000   0.0000   4.4075   9.1101  ?   ?    25.329   10.206 0.000000 10.20599 
1 1 1  -24   -2   25 o   43.369   10.666   24.205   10.530   0.0000   0.0000   24.205   10.530  ?   ?    43.369   10.666 0.000000 10.66625 
1 1 1  -24   -2   26 o   48.264   12.031   30.952   13.264   0.0000   0.0000   30.952   13.264  ?   ?    48.264   12.031 0.000000 12.03074 
1 1 1  -24   -2   27 o   27.085   10.314   7.4144   8.8709   0.0000   0.0000   7.4144   8.8709  ?   ?    27.085   10.314 0.000000 10.31443 
1 1 1  -24   -2   28 o   15.664   7.1659  -3.3223   5.7724   0.0000   0.0000  -3.3223   5.7724  ?   ?    15.664   7.1659 0.000000 7.165939 
1 1 1  -24   -1    1 f  218.550   8.2022  550.026   41.021  521.566   58.206  578.111   57.822  212.245   12.012  223.610   11.317 -11.36488 16.50292 
1 1 1  -24   -1    2 o  219.028   11.724  555.368   58.650  555.368   58.650   0.0000   0.0000  219.028   11.724  ?   ?  0.000000 11.72352 
1 1 1  -24   -1    3 o  231.641   11.982  621.677   63.412  621.677   63.412   0.0000   0.0000  231.641   11.982  ?   ?  0.000000 11.98222 
1 1 1  -24   -1    4 o  190.591   11.309  421.072   49.188  421.072   49.188   0.0000   0.0000  190.591   11.309  ?   ?  0.000000 11.30867 
1 1 1  -24   -1    5 o  245.671   12.336  700.536   69.255  700.536   69.255   0.0000   0.0000  245.671   12.336  ?   ?  0.000000 12.33636 
1 1 1  -24   -1    6 o  248.084   12.481  715.046   70.754  715.046   70.754   0.0000   0.0000  248.084   12.481  ?   ?  0.000000 12.48102 
1 1 1  -24   -1    7 o  175.583   8.0026  355.829   32.127  307.999   45.377  403.902   45.492  162.545   12.268  186.608   10.679 -24.06349 16.26486 
1 1 1  -24   -1    8 o   66.932   12.787   53.711   18.906   53.711   18.906   0.0000   0.0000   66.932   12.787  ?   ?  0.000000 12.78737 
1 1 1  -24   -1    9 o  265.577   9.1510  815.201   55.630  899.046   78.863  732.159   78.484  277.965   12.407  250.360   13.727 27.60506 18.50338 
1 1 1  -24   -1   10 f  117.133   8.4693  159.123   22.588  181.581   32.734  138.708   31.210  124.568   11.596  108.466   12.798 16.10201 17.26983 
1 1 1  -24   -1   11 o  110.743   8.6094  142.471   21.685  161.959   31.418  124.741   29.969  117.464   11.828  102.658   13.027 14.80654 17.59602 
1 1 1  -24   -1   12 f  149.788   8.2422  259.892   28.193  268.925   39.802  250.798   39.940  151.627   11.537  146.273   12.017 5.354584 16.65878 
1 1 1  -24   -1   13 o  238.626   8.9374  660.028   48.804  673.169   69.204  647.027   68.837  239.671   12.640  234.880   12.833 4.791412 18.01283 
1 1 1  -24   -1   14 o   84.259   9.1854   83.304   17.456   92.117   24.559   74.306   24.815   87.832   12.554   78.228   14.366 9.603821 19.07883 
1 1 1  -24   -1   15 o  130.212   8.3306  197.396   24.737  180.979   34.409  214.954   35.586  123.518   12.316  134.948   11.616 -11.43023 16.92975 
1 1 1  -24   -1   16 o  142.797   12.480  242.745   40.444   0.0000   0.0000  242.745   40.444  ?   ?   142.797   12.480 0.000000 12.48001 
1 1 1  -24   -1   17 o   33.528   13.474   7.0958   15.832   0.0000   0.0000   7.0958   15.832  ?   ?    33.528   13.474 0.000000 13.47371 
1 1 1  -24   -1   18 o  120.601   12.435  175.713   33.887   0.0000   0.0000  175.713   33.887  ?   ?   120.601   12.435 0.000000 12.43493 
1 1 1  -24   -1   19 o   78.044   13.553   75.881   23.368   75.881   23.368   0.0000   0.0000   78.044   13.553  ?   ?  0.000000 13.55265 
1 1 1  -24   -1   20 o  183.021   12.833  410.465   53.501   0.0000   0.0000  410.465   53.501  ?   ?   183.021   12.833 0.000000 12.83295 
1 1 1  -24   -1   21 o  138.424   7.6619  226.082   24.219   0.0000   0.0000  226.082   24.219  ?   ?   138.424   7.6619 0.000000 7.661949 
1 1 1  -24   -1   22 o  130.797   9.5395  206.413   28.407   0.0000   0.0000  206.413   28.407  ?   ?   130.797   9.5395 0.000000 9.539474 
1 1 1  -24   -1   23 o   40.298   10.713   20.603   10.066   0.0000   0.0000   20.603   10.066  ?   ?    40.298   10.713 0.000000 10.71278 
1 1 1  -24   -1   24 o  100.060   9.7004  122.902   21.972   0.0000   0.0000  122.902   21.972  ?   ?   100.060   9.7004 0.000000 9.700391 
1 1 1  -24   -1   25 o   38.016   11.597   18.509   11.028   0.0000   0.0000   18.509   11.028  ?   ?    38.016   11.597 0.000000 11.59742 
1 1 1  -24   -1   26 o   93.105   7.8737  105.105   16.648   0.0000   0.0000  105.105   16.648  ?   ?    93.105   7.8737 0.000000 7.873680 
1 1 1  -24   -1   27 f   56.584   9.3831   40.502   11.745   0.0000   0.0000   40.502   11.745  ?   ?    56.584   9.3831 0.000000 9.383082 
1 1 1  -24   -1   28 o   34.334   10.113   15.277   8.4959   0.0000   0.0000   15.277   8.4959  ?   ?    34.334   10.113 0.000000 10.11275 
1 1 1  -24    0    1 o  389.546   10.896  1750.70   97.208  1697.83  137.962  1802.83  136.988  382.256   15.778  394.109   15.191 -11.85370 21.90196 
1 1 1  -24    0    2 o  245.643   12.251  698.800   68.768  698.800   68.768   0.0000   0.0000  245.643   12.251  ?   ?  0.000000 12.25054 
1 1 1  -24    0    3 o  171.126   11.023  339.363   43.012  339.363   43.012   0.0000   0.0000  171.126   11.023  ?   ?  0.000000 11.02269 
1 1 1  -24    0    4 o  142.768   10.782  236.613   35.026  236.613   35.026   0.0000   0.0000  142.768   10.782  ?   ?  0.000000 10.78155 
1 1 1  -24    0    5 o  309.146   13.797  1111.45   97.533  1111.45   97.533   0.0000   0.0000  309.146   13.797  ?   ?  0.000000 13.79696 
1 1 1  -24    0    6 o  270.568   13.054  851.194   80.732  851.194   80.732   0.0000   0.0000  270.568   13.054  ?   ?  0.000000 13.05422 
1 1 1  -24    0    7 o  104.560   7.8622  126.603   18.708  134.048   26.540  119.252   26.373  107.111   10.963  100.838   11.621 6.272980 15.97629 
1 1 1  -24    0    8 o  147.533   7.8554  251.419   26.472  249.190   37.462  253.643   37.412  146.284   11.258  147.618   11.138 -1.333221 15.83602 
1 1 1  -24    0    9 o   70.323   8.9585   57.976   14.115   68.105   21.166   49.864   18.941   75.585   12.663   64.328   13.284 11.25706 18.35288 
1 1 1  -24    0   10 o  132.512   8.1270  203.250   24.569  216.331   35.081  190.657   34.421  136.114   11.346  127.602   11.904 8.512169 16.44503 
1 1 1  -24    0   11 o  194.618   8.3917  438.069   37.352  460.472   53.358  416.543   52.304  198.695   11.767  188.837   12.147 9.856995 16.91167 
1 1 1  -24    0   12 o  142.419   8.2883  235.034   26.943  244.546   38.391  225.802   37.822  144.524   11.687  138.756   12.008 5.767395 16.75686 
1 1 1  -24    0   13 o  120.375   8.3683  168.340   22.949  155.644   32.359  181.187   32.550  114.766   12.501  124.174   11.568 -9.407967 17.03218 
1 1 1  -24    0   14 o  159.085   8.3563  293.810   30.368  266.303   42.848  321.573   43.047  150.225   12.557  165.567   11.411 -15.34137 16.96718 
1 1 1  -24    0   15 o  130.302   8.4004  197.761   24.959  201.359   35.249  194.144   35.346  130.453   11.918  127.983   12.195 2.470146 17.05146 
1 1 1  -24    0   16 o  125.237   8.4420  183.207   24.095  183.797   33.980  182.611   34.172  124.240   12.083  123.791   12.200 0.4492569 17.17099 
1 1 1  -24    0   17 o  157.198   12.276  295.445   43.888   0.0000   0.0000  295.445   43.888  ?   ?   157.198   12.276 0.000000 12.27601 
1 1 1  -24    0   19 o  177.970   12.616  384.377   51.137   0.0000   0.0000  384.377   51.137  ?   ?   177.970   12.616 0.000000 12.61576 
1 1 1  -24    0   20 o  117.001   13.093  169.122   34.517   0.0000   0.0000  169.122   34.517  ?   ?   117.001   13.093 0.000000 13.09315 
1 1 1  -24    0   21 o   68.621   9.6891   57.215   14.818   57.747   20.100   56.581   21.933   67.283   13.501   65.937   14.866 1.345520 20.08183 
1 1 1  -24    0   22 o   52.558   8.5674   33.620   9.9673   0.0000   0.0000   33.620   9.9673  ?   ?    52.558   8.5674 0.000000 8.567403 
1 1 1  -24    0   23 o  161.467   8.0519  311.089   29.711   0.0000   0.0000  311.089   29.711  ?   ?   161.467   8.0519 0.000000 8.051941 
1 1 1  -24    0   24 o   33.417   11.384   13.299   10.441   0.0000   0.0000   13.299   10.441  ?   ?    33.417   11.384 0.000000 11.38381 
1 1 1  -24    0   25 o   56.995   11.608   41.956   14.651   0.0000   0.0000   41.956   14.651  ?   ?    56.995   11.608 0.000000 11.60796 
1 1 1  -24    0   26 f   92.528   9.9145  107.011   20.703   0.0000   0.0000  107.011   20.703  ?   ?    92.528   9.9145 0.000000 9.914499 
1 1 1  -24    0   27 o   86.455   8.0046   91.359   15.684   0.0000   0.0000   91.359   15.684  ?   ?    86.455   8.0046 0.000000 8.004643 
1 1 1  -24    0   28 o   42.788   10.068   23.802   9.7095   0.0000   0.0000   23.802   9.7095  ?   ?    42.788   10.068 0.000000 10.06776 
1 1 1  -24    1    1 o  192.576   7.9165  427.112   34.874  460.877   49.563  394.001   49.080  199.647   10.870  184.420   11.669 15.22641 15.94753 
1 1 1  -24    1    2 o  149.636   10.818  259.585   36.859  259.585   36.859   0.0000   0.0000  149.636   10.818  ?   ?  0.000000 10.81818 
1 1 1  -24    1    3 o  261.066   12.597  790.143   75.167  790.143   75.167   0.0000   0.0000  261.066   12.597  ?   ?  0.000000 12.59682 
1 1 1  -24    1    4 o  105.130   10.709  128.882   25.448  128.882   25.448   0.0000   0.0000  105.130   10.709  ?   ?  0.000000 10.70864 
1 1 1  -24    1    5 o  147.083   11.430  251.588   38.239  251.588   38.239   0.0000   0.0000  147.083   11.430  ?   ?  0.000000 11.43043 
1 1 1  -24    1    6 o   70.740   14.858   60.370   23.327   60.370   23.327   0.0000   0.0000   70.740   14.858  ?   ?  0.000000 14.85766 
1 1 1  -24    1    7 o  218.208   8.4173  549.489   42.027  511.018   59.709  587.262   59.165  209.560   12.485  224.944   11.512 -15.38406 16.98254 
1 1 1  -24    1    8 o   87.666   8.2486   89.336   16.382   83.424   23.110   95.309   23.227   83.938   12.381   90.005   11.521 -6.067749 16.91241 
1 1 1  -24    1    9 o  200.387   8.3160  463.774   38.119  433.497   54.084  493.661   53.734  192.852   12.297  206.077   11.419 -13.22498 16.78147 
1 1 1  -24    1   10 o  155.730   8.1916  280.477   29.142  287.432   42.255  274.169   40.243  156.906   11.835  153.294   11.536 3.612717 16.52706 
1 1 1  -24    1   11 o  244.816   8.9506  693.532   50.149  641.441   71.289  744.563   70.560  234.077   13.340  252.661   12.218 -18.58391 18.09000 
1 1 1  -24    1   12 o   70.833   9.8541   59.205   15.568   62.696   23.906   56.633   20.515   71.797   15.008   68.457   13.552 3.340187 20.22163 
1 1 1  -24    1   13 o   56.780   10.879   38.725   13.645   44.999   19.217   32.345   19.378   60.717   14.080   51.866   15.272 8.851406 20.77226 
1 1 1  -24    1   14 o  150.384   8.2631  262.612   28.377  288.422   39.961  236.358   40.304  156.800   11.191  141.435   12.561 15.36563 16.82302 
1 1 1  -24    1   15 o  196.093   8.6221  447.369   38.665  418.416   54.424  476.874   54.940  188.005   12.702  201.110   11.971 -13.10452 17.45407 
1 1 1  -24    1   16 o   97.866   8.8177  112.452   19.571  106.041   27.499  119.032   27.859   93.662   13.171   99.574   12.478 -5.911873 18.14271 
1 1 1  -24    1   17 o  100.736   12.620  122.623   28.506  122.623   28.506   0.0000   0.0000  100.736   12.620  ?   ?  0.000000 12.62018 
1 1 1  -24    1   18 o   84.987   13.581   89.073   25.569   0.0000   0.0000   89.073   25.569  ?   ?    84.987   13.581 0.000000 13.58082 
1 1 1  -24    1   19 o   37.613   13.900   14.422   15.855   0.0000   0.0000   14.422   15.855  ?   ?    37.613   13.900 0.000000 13.89976 
1 1 1  -24    1   20 f   24.271   10.049   2.3470   9.1306  -6.9454   12.043   14.909   14.002   22.748   10.386   36.848   13.141 -14.10003 16.74959 
1 1 1  -24    1   21 o   95.954   8.9713  110.252   19.505  109.653   27.188  110.887   27.999   93.564   13.028   93.882   13.389 -0.3171616 18.68139 
1 1 1  -24    1   22 o   98.525   8.2904  115.991   18.551   0.0000   0.0000  115.991   18.551  ?   ?    98.525   8.2904 0.000000 8.290361 
1 1 1  -24    1   23 o   54.589   10.215   37.230   12.313   0.0000   0.0000   37.230   12.313  ?   ?    54.589   10.215 0.000000 10.21490 
1 1 1  -24    1   24 f   98.420   8.1069  116.375   18.129   0.0000   0.0000  116.375   18.129  ?   ?    98.420   8.1069 0.000000 8.106918 
1 1 1  -24    1   25 o  127.328   9.7148  199.239   28.143   0.0000   0.0000  199.239   28.143  ?   ?   127.328   9.7148 0.000000 9.714768 
1 1 1  -24    1   26 o   54.112   11.616   38.366   13.978   0.0000   0.0000   38.366   13.978  ?   ?    54.112   11.616 0.000000 11.61570 
1 1 1  -24    1   27 o   81.489   9.9658   83.795   18.230   0.0000   0.0000   83.795   18.230  ?   ?    81.489   9.9658 0.000000 9.965810 
1 1 1  -24    2    1 o  164.748   7.6259  312.687   28.723  326.634   40.951  299.181   40.297  167.989   10.689  160.697   11.005 7.291962 15.34192 
1 1 1  -24    2    2 o  345.246   14.503  1384.27  114.530  1384.27  114.530   0.0000   0.0000  345.246   14.503  ?   ?  0.000000 14.50299 
1 1 1  -24    2    3 o  205.419   11.597  488.985   54.389  488.985   54.389   0.0000   0.0000  205.419   11.597  ?   ?  0.000000 11.59682 
1 1 1  -24    2    4 o  199.967   11.694  463.805   53.374  463.805   53.374   0.0000   0.0000  199.967   11.694  ?   ?  0.000000 11.69424 
1 1 1  -24    2    5 o  127.777   11.548  190.306   33.461  190.306   33.461   0.0000   0.0000  127.777   11.548  ?   ?  0.000000 11.54760 
1 1 1  -24    2    6 o  211.971   12.181  522.104   58.940  522.104   58.940   0.0000   0.0000  211.971   12.181  ?   ?  0.000000 12.18055 
1 1 1  -24    2    7 o  236.976   12.506  652.967   67.699  652.967   67.699   0.0000   0.0000  236.976   12.506  ?   ?  0.000000 12.50609 
1 1 1  -24    2    8 o  195.644   8.2514  441.876   36.925  426.809   52.323  456.826   52.117  191.517   11.977  198.272   11.516 -6.754532 16.61542 
1 1 1  -24    2    9 o  305.769   9.7140  1081.40   68.004  1110.31   96.792  1053.22   95.566  308.460   13.722  300.334   13.918 8.126160 19.54525 
1 1 1  -24    2   10 o  200.984   8.3588  466.845   38.429  455.070   54.623  478.383   54.074  197.536   12.121  202.671   11.688 -5.134567 16.83822 
1 1 1  -24    2   11 o   27.680   10.883   5.1478   10.113   4.9495   15.602   5.2915   13.281   32.588   13.274   30.751   12.347 1.837122 18.12839 
1 1 1  -24    2   12 o  171.824   8.3527  341.871   32.802  335.083   47.350  348.134   45.486  169.108   12.298  172.601   11.562 -3.492935 16.87980 
1 1 1  -24    2   13 o  167.352   8.3117  324.702   31.788  355.758   45.492  295.072   44.436  174.327   11.447  158.424   12.332 15.90312 16.82597 
1 1 1  -24    2   14 o  134.731   8.1624  210.938   25.092  187.675   35.535  234.071   35.437  125.893   12.477  141.183   11.037 -15.29012 16.65760 
1 1 1  -24    2   15 o  185.359   8.4990  399.824   36.018  448.090   51.394  353.238   50.493  195.037   11.546  172.524   12.859 22.51379 17.28232 
1 1 1  -24    2   16 o  168.730   12.103  338.392   46.502  338.392   46.502   0.0000   0.0000  168.730   12.103  ?   ?  0.000000 12.10254 
1 1 1  -24    2   17 o  257.183   9.4533  776.559   55.640  748.408   78.656  804.754   78.717  249.141   13.826  258.836   13.311 -9.695419 19.19212 
1 1 1  -24    2   18 o   41.580   14.235   19.809   16.330   0.0000   0.0000   19.809   16.330  ?   ?    41.580   14.235 0.000000 14.23458 
1 1 1  -24    2   19 o  105.340   12.706  135.914   30.065   0.0000   0.0000  135.914   30.065  ?   ?   105.340   12.706 0.000000 12.70632 
1 1 1  -24    2   20 o   20.776   9.7228 -10.6032   11.561   0.0000   0.0000 -10.6032   11.561  ?   ?    20.776   9.7228 0.000000 9.722797 
1 1 1  -24    2   21 o   53.460   11.906   36.097   14.216   28.860   18.657   46.116   21.952   47.581   15.174   59.007   15.881 -11.42611 21.96473 
1 1 1  -24    2   22 o   34.469   12.200   13.419   12.048   0.0001   15.469   34.111   19.208   28.917   12.559   50.838   15.263 -21.92143 19.76569 
1 1 1  -24    2   23 o   35.803   11.682   15.663   11.017   0.0000   0.0000   15.663   11.017  ?   ?    35.803   11.682 0.000000 11.68178 
1 1 1  -24    2   24 o   78.517   8.8238   74.911   15.608   0.0000   0.0000   74.911   15.608  ?   ?    78.517   8.8238 0.000000 8.823760 
1 1 1  -24    2   25 o   74.447   8.7923   67.797   14.716   0.0000   0.0000   67.797   14.716  ?   ?    74.447   8.7923 0.000000 8.792273 
1 1 1  -24    2   26 o   96.704   9.6520  116.179   21.112   0.0000   0.0000  116.179   21.112  ?   ?    96.704   9.6520 0.000000 9.652037 
1 1 1  -24    2   27 o   19.751   8.8931  -3.0539   8.4665   0.0000   0.0000  -3.0539   8.4665  ?   ?    19.751   8.8931 0.000000 8.893105 
1 1 1  -24    3    1 o  292.243   9.2879  984.323   62.145  934.524   88.035  1033.79   87.740  283.863   13.568  298.768   12.840 -14.90549 18.68035 
1 1 1  -24    3    2 o  324.964   14.028  1225.84  104.258  1225.84  104.258   0.0000   0.0000  324.964   14.028  ?   ?  0.000000 14.02804 
1 1 1  -24    3    3 o  268.573   12.893  836.848   79.150  836.848   79.150   0.0000   0.0000  268.573   12.893  ?   ?  0.000000 12.89311 
1 1 1  -24    3    4 o  237.228   12.319  652.968   66.765  652.968   66.765   0.0000   0.0000  237.228   12.319  ?   ?  0.000000 12.31901 
1 1 1  -24    3    5 o  243.124   12.455  686.316   69.185  686.316   69.185   0.0000   0.0000  243.124   12.455  ?   ?  0.000000 12.45469 
1 1 1  -24    3    6 o  153.376   11.540  273.680   40.278  273.680   40.278   0.0000   0.0000  153.376   11.540  ?   ?  0.000000 11.54008 
1 1 1  -24    3    7 o  178.283   11.948  369.799   48.550  369.799   48.550   0.0000   0.0000  178.283   11.948  ?   ?  0.000000 11.94795 
1 1 1  -24    3    8 o  239.084   8.7825  660.118   48.054  603.423   68.437  715.255   67.490  227.499   13.179  248.121   11.900 -20.62210 17.75633 
1 1 1  -24    3    9 o  250.265   8.9386  723.797   51.200  670.976   72.668  775.869   72.151  239.766   13.273  258.221   12.223 -18.45506 18.04349 
1 1 1  -24    3   10 o   51.974   10.732   32.431   12.364   18.913   16.716   48.757   18.370   41.966   14.401   63.587   13.040 -21.62113 19.42766 
1 1 1  -24    3   11 o  138.292   8.1880  221.478   25.842  224.751   37.673  218.569   35.515  138.517   11.982  136.716   11.436 1.801132 16.56345 
1 1 1  -24    3   12 o  134.723   8.2733  210.492   25.429  197.385   37.291  221.883   34.765  129.406   12.735  137.706   11.107 -8.300003 16.89801 
1 1 1  -24    3   13 o   92.746   8.6096  100.413   18.096  106.329   26.449   95.206   24.814   94.553   12.508   89.406   12.444 5.147308 17.64378 
1 1 1  -24    3   14 o   81.300   9.0874   77.673   16.647   62.925   23.580   92.328   23.506   71.621   14.850   88.004   11.961 -16.38299 19.06750 
1 1 1  -24    3   15 o  159.015   11.986  299.296   43.370  299.296   43.370   0.0000   0.0000  159.015   11.986  ?   ?  0.000000 11.98559 
1 1 1  -24    3   16 o  296.896   9.9709  1034.33   67.767  1023.11   96.360  1045.31   95.324  291.590   14.460  295.053   14.134 -3.462921 20.22067 
1 1 1  -24    3   17 o   81.389   8.8218   78.329   16.197   64.539   22.858   92.235   22.954   71.998   14.353   87.435   11.749 -15.43707 18.54819 
1 1 1  -24    3   18 o  156.556   8.5085  287.991   30.422  285.302   43.464  290.573   42.595  153.713   12.441  155.374   12.053 -1.660553 17.32174 
1 1 1  -24    3   19 o   39.783   13.638   18.232   14.991   0.0000   0.0000   18.232   14.991  ?   ?    39.783   13.638 0.000000 13.63812 
1 1 1  -24    3   20 o  216.716   13.291  578.544   65.716   0.0000   0.0000  578.544   65.716  ?   ?   216.716   13.291 0.000000 13.29146 
1 1 1  -24    3   21 o   70.804   15.698   66.004   24.811   0.0000   0.0000   66.004   24.811  ?   ?    70.804   15.698 0.000000 15.69777 
1 1 1  -24    3   22 o   37.078   11.995   16.797   11.629   31.561   14.926  -6.0116   18.552   49.402   13.004   29.129   13.135 20.27310 18.48363 
1 1 1  -24    3   23 o   35.739   14.913   7.7900   20.337   0.0000   0.0000   7.7900   20.337  ?   ?    35.739   14.913 0.000000 14.91307 
1 1 1  -24    3   24 f   50.423   10.334   32.053   11.544   0.0000   0.0000   32.053   11.544  ?   ?    50.423   10.334 0.000000 10.33438 
1 1 1  -24    3   25 o   41.712   11.101   22.493   10.802   0.0000   0.0000   22.493   10.802  ?   ?    41.712   11.101 0.000000 11.10135 
1 1 1  -24    3   26 o   64.957   9.2581   52.507   13.396   0.0000   0.0000   52.507   13.396  ?   ?    64.957   9.2581 0.000000 9.258124 
1 1 1  -24    3   27 o   76.539   10.048   73.754   17.206   0.0000   0.0000   73.754   17.206  ?   ?    76.539   10.048 0.000000 10.04829 
1 1 1  -24    4    1 o  324.267   9.8054  1212.50   72.806  1157.83  103.123  1266.84  102.804  315.801   14.281  330.555   13.596 -14.75400 19.71789 
1 1 1  -24    4    2 o  398.128   15.891  1845.86  144.742  1845.86  144.742   0.0000   0.0000  398.128   15.891  ?   ?  0.000000 15.89078 
1 1 1  -24    4    3 o  299.349   13.558  1040.61   92.800  1040.61   92.800   0.0000   0.0000  299.349   13.558  ?   ?  0.000000 13.55812 
1 1 1  -24    4    4 o  224.140   12.131  582.920   62.102  582.920   62.102   0.0000   0.0000  224.140   12.131  ?   ?  0.000000 12.13125 
1 1 1  -24    4    5 o  148.319   11.324  255.779   38.212  255.779   38.212   0.0000   0.0000  148.319   11.324  ?   ?  0.000000 11.32406 
1 1 1  -24    4    6 o  102.628   12.105  123.614   27.932  123.614   27.932   0.0000   0.0000  102.628   12.105  ?   ?  0.000000 12.10476 
1 1 1  -24    4    7 o  121.887   11.818  173.639   32.607  173.639   32.607   0.0000   0.0000  121.887   11.818  ?   ?  0.000000 11.81762 
1 1 1  -24    4    8 o  432.579   17.090  2198.86  169.142  2198.86  169.142   0.0000   0.0000  432.579   17.090  ?   ?  0.000000 17.09002 
1 1 1  -24    4    9 o   46.284   11.404   25.814   12.020   41.361   17.078   10.549   16.922   58.508   13.063   36.814   14.188 21.69440 19.28629 
1 1 1  -24    4   10 o  180.394   8.2693  376.219   34.106  359.277   48.647  392.597   47.830  175.399   12.174  183.587   11.421 -8.187286 16.69288 
1 1 1  -24    4   11 o  232.855   8.8159  627.490   46.975  631.489   67.010  623.625   65.870  232.439   12.623  231.032   12.483 1.406799 17.75317 
1 1 1  -24    4   12 o  222.573   8.8104  574.062   44.865  543.275   64.375  603.139   62.561  215.091   13.118  227.083   12.061 -11.99237 17.81979 
1 1 1  -24    4   13 o  113.409   8.3891  149.675   21.656  133.848   31.079  164.612   30.192  106.052   13.059  118.274   11.271 -12.22287 17.25061 
1 1 1  -24    4   14 o   86.680   8.7752   88.084   17.197   75.244   25.244   99.204   23.491   78.503   14.564   91.364   11.468 -12.86159 18.53661 
1 1 1  -24    4   15 o   32.079   11.166   10.925   10.063  -8.0941   14.867   27.009   13.672   25.669   11.649   46.983   12.483 -21.31348 17.07367 
1 1 1  -24    4   16 o  118.586   8.4346  164.665   22.780  159.677   32.478  169.495   31.960  115.340   12.482  119.121   11.861 -3.781158 17.21853 
1 1 1  -24    4   17 o  136.243   11.862  222.388   36.680   0.0000   0.0000  222.388   36.680  ?   ?   136.243   11.862 0.000000 11.86224 
1 1 1  -24    4   18 o   36.838   11.712   16.074   11.122   9.5699   15.726   22.584   15.732   34.647   13.586   43.331   13.946 -8.683296 19.46986 
1 1 1  -24    4   19 o  136.978   8.4968  221.423   26.550  213.178   37.946  229.331   37.161  132.105   12.686  137.553   11.902 -5.447433 17.39468 
1 1 1  -24    4   20 o   71.223   15.297   65.716   24.230   0.0000   0.0000   65.716   24.230  ?   ?    71.223   15.297 0.000000 15.29665 
1 1 1  -24    4   21 o   88.125   14.444   99.542   28.170   0.0000   0.0000   99.542   28.170  ?   ?    88.125   14.444 0.000000 14.44376 
1 1 1  -24    4   22 o   73.310   15.404   71.212   25.064   0.0000   0.0000   71.212   25.064  ?   ?    73.310   15.404 0.000000 15.40418 
1 1 1  -24    4   23 o   38.844   13.766   17.816   15.343   36.886   25.444   6.9191   19.234   52.281   17.771   34.707   14.494 17.57407 22.93258 
1 1 1  -24    4   24 o   52.259   10.793   34.634   12.502   0.0000   0.0000   34.634   12.502  ?   ?    52.259   10.793 0.000000 10.79348 
1 1 1  -24    4   25 o   44.000   11.317   25.133   11.480   0.0000   0.0000   25.133   11.480  ?   ?    44.000   11.317 0.000000 11.31723 
1 1 1  -24    4   26 o   45.236   10.824   26.542   11.075   0.0000   0.0000   26.542   11.075  ?   ?    45.236   10.824 0.000000 10.82440 
1 1 1  -24    4   27 f   26.180   10.005   6.5436   8.3660   0.0000   0.0000   6.5436   8.3660  ?   ?    26.180   10.005 0.000000 10.00522 
1 1 1  -24    5    1 o  106.165   11.299  131.536   27.078  131.536   27.078   0.0000   0.0000  106.165   11.299  ?   ?  0.000000 11.29923 
1 1 1  -24    5    2 o  184.171   11.469  393.243   48.180  393.243   48.180   0.0000   0.0000  184.171   11.469  ?   ?  0.000000 11.46853 
1 1 1  -24    5    3 o  214.620   11.945  534.206   58.539  534.206   58.539   0.0000   0.0000  214.620   11.945  ?   ?  0.000000 11.94512 
1 1 1  -24    5    4 o   77.420   12.588   71.137   21.574   71.137   21.574   0.0000   0.0000   77.420   12.588  ?   ?  0.000000 12.58766 
1 1 1  -24    5    5 o  240.817   12.474  673.498   68.628  673.498   68.628   0.0000   0.0000  240.817   12.474  ?   ?  0.000000 12.47375 
1 1 1  -24    5    6 o   77.652   12.891   71.730   22.143   71.730   22.143   0.0000   0.0000   77.652   12.891  ?   ?  0.000000 12.89087 
1 1 1  -24    5    7 o  526.499   19.711  3275.99  237.482  3275.99  237.482   0.0000   0.0000  526.499   19.711  ?   ?  0.000000 19.71066 
1 1 1  -24    5    8 o  179.062   11.872  373.383   48.457  373.383   48.457   0.0000   0.0000  179.062   11.872  ?   ?  0.000000 11.87180 
1 1 1  -24    5    9 o  244.443   8.9011  690.693   49.796  735.891   71.316  647.693   69.560  251.341   12.416  235.600   12.929 15.74149 17.92491 
1 1 1  -24    5   10 o   72.066   9.0674   60.927   14.649   57.506   20.387   64.578   21.064   69.115   13.351   73.422   12.990 -4.307098 18.62715 
1 1 1  -24    5   11 o  164.869   8.2311  314.679   31.011  310.928   44.302  318.283   43.424  162.995   11.939  165.029   11.551 -2.034042 16.61238 
1 1 1  -24    5   12 o   68.578   9.9007   55.656   15.115   37.428   22.247   71.285   20.600   55.658   16.357   77.293   12.016 -21.63525 20.29581 
1 1 1  -24    5   13 o  218.487   8.8040  554.354   44.006  608.954   63.409  503.619   61.123  227.678   12.193  206.661   12.967 21.01686 17.79936 
1 1 1  -24    5   14 o  198.678   12.640  466.932   57.273  466.932   57.273   0.0000   0.0000  198.678   12.640  ?   ?  0.000000 12.64032 
1 1 1  -24    5   15 o   39.800   11.294   19.140   10.780   20.011   14.692   18.124   15.868   41.504   13.487   40.585   14.027 0.9188232 19.45856 
1 1 1  -24    5   16 o   98.242   12.227  116.177   26.943   0.0000   0.0000  116.177   26.943  ?   ?    98.242   12.227 0.000000 12.22694 
1 1 1  -24    5   17 o   69.268   9.7602   57.484   15.069   43.408   21.158   71.976   21.468   58.521   15.520   76.649   12.659 -18.12815 20.02780 
1 1 1  -24    5   18 o   60.888   9.9441   44.871   13.402   22.074   19.659   64.662   18.317   44.137   15.588   72.855   11.336 -28.71818 19.27379 
1 1 1  -24    5   19 o   69.386   9.9144   58.190   15.322   61.807   20.446   53.555   23.142   70.268   13.176   64.280   15.815 5.988503 20.58446 
1 1 1  -24    5   20 o  113.159   13.572  159.916   34.505   0.0000   0.0000  159.916   34.505  ?   ?   113.159   13.572 0.000000 13.57200 
1 1 1  -24    5   21 o   67.692   16.599   61.501   25.558   0.0000   0.0000   61.501   25.558  ?   ?    67.692   16.599 0.000000 16.59887 
1 1 1  -24    5   22 o   73.546   15.451   71.717   25.222   0.0000   0.0000   71.717   25.222  ?   ?    73.546   15.451 0.000000 15.45141 
1 1 1  -24    5   23 o   51.227   13.662   34.448   16.339   14.236   26.917   46.241   20.560   41.839   17.281   58.699   15.170 -16.86066 22.99475 
1 1 1  -24    5   24 o   47.602   16.776   29.928   22.761   0.0000   0.0000   29.928   22.761  ?   ?    47.602   16.776 0.000000 16.77576 
1 1 1  -24    5   25 o   83.175   8.3668   84.039   15.737   0.0000   0.0000   84.039   15.737  ?   ?    83.175   8.3668 0.000000 8.366779 
1 1 1  -24    5   26 o  101.491   7.8925  124.401   18.219   0.0000   0.0000  124.401   18.219  ?   ?   101.491   7.8925 0.000000 7.892473 
1 1 1  -24    6    1 o   59.461   13.467   42.545   17.930   42.545   17.930   0.0000   0.0000   59.461   13.467  ?   ?  0.000000 13.46710 
1 1 1  -24    6    2 o  435.607   16.903  2215.14  168.475  2215.14  168.475   0.0000   0.0000  435.607   16.903  ?   ?  0.000000 16.90311 
1 1 1  -24    6    3 o  255.143   12.668  755.458   73.862  755.458   73.862   0.0000   0.0000  255.143   12.668  ?   ?  0.000000 12.66769 
1 1 1  -24    6    4 o  243.833   12.512  690.228   69.707  690.228   69.707   0.0000   0.0000  243.833   12.512  ?   ?  0.000000 12.51229 
1 1 1  -24    6    5 o  279.612   13.268  908.907   84.804  908.907   84.804   0.0000   0.0000  279.612   13.268  ?   ?  0.000000 13.26796 
1 1 1  -24    6    6 o   62.961   13.831   47.826   19.416   47.826   19.416   0.0000   0.0000   62.961   13.831  ?   ?  0.000000 13.83097 
1 1 1  -24    6    7 o  134.171   11.825  210.166   36.000  210.166   36.000   0.0000   0.0000  134.171   11.825  ?   ?  0.000000 11.82503 
1 1 1  -24    6    8 o  308.945   14.065  1114.75   99.350  1114.75   99.350   0.0000   0.0000  308.945   14.065  ?   ?  0.000000 14.06460 
1 1 1  -24    6    9 o   89.604   11.538   94.621   23.151   0.0000   0.0000   94.621   23.151  ?   ?    89.604   11.538 0.000000 11.53789 
1 1 1  -24    6   10 o   68.063   8.8955   54.415   13.548   70.462   19.560   39.618   18.783   77.096   11.411   57.096   14.364 19.99967 18.34551 
1 1 1  -24    6   11 o  211.754   8.6130  519.224   41.723  522.554   59.641  516.033   58.389  211.305   12.366  210.043   12.178 1.261703 17.35623 
1 1 1  -24    6   12 o  171.396   8.2820  340.601   32.445  368.600   46.578  314.210   45.220  177.394   11.516  163.525   12.150 13.86887 16.74000 
1 1 1  -24    6   13 o  296.180   14.265  1040.15   96.571  1040.15   96.571   0.0000   0.0000  296.180   14.265  ?   ?  0.000000 14.26489 
1 1 1  -24    6   14 o  172.606   8.4898  346.936   33.490  382.560   48.548  314.592   46.259  179.970   11.833  162.854   12.486 17.11586 17.20231 
1 1 1  -24    6   15 o   46.231   14.267   25.724   16.628   0.0000   0.0000   25.724   16.628  ?   ?    46.231   14.267 0.000000 14.26671 
1 1 1  -24    6   16 o   62.924   9.8968   47.545   13.805   50.827   19.781   44.429   19.276   63.918   13.897   59.606   14.292 4.312145 19.93450 
1 1 1  -24    6   17 f  123.149   8.5440  178.322   23.971  148.529   34.034  207.655   33.769  110.118   13.783  131.744   11.290 -21.62623 17.81667 
1 1 1  -24    6   18 o   88.965   8.9999   94.026   18.103   69.590   25.773  117.821   25.433   73.771   15.721   98.685   11.455 -24.91319 19.45156 
1 1 1  -24    6   19 o  156.149   8.7586  288.477   31.227  248.347   44.386  327.806   43.941  141.574   13.853  164.495   11.729 -22.92000 18.15183 
1 1 1  -24    6   20 o   48.914   13.736   30.598   16.032   44.622   27.973   23.738   19.563   57.821   18.595   44.563   15.564 13.25803 24.24893 
1 1 1  -24    6   21 o  126.411   12.994  199.751   37.119   0.0000   0.0000  199.751   37.119  ?   ?   126.411   12.994 0.000000 12.99384 
1 1 1  -24    6   22 o   63.338   16.456   54.364   24.107   0.0000   0.0000   54.364   24.107  ?   ?    63.338   16.456 0.000000 16.45565 
1 1 1  -24    6   23 o   65.532   16.845   59.266   25.445   0.0000   0.0000   59.266   25.445  ?   ?    65.532   16.845 0.000000 16.84539 
1 1 1  -24    6   24 o  130.578   13.549  220.647   39.968   0.0000   0.0000  220.647   39.968  ?   ?   130.578   13.549 0.000000 13.54853 
1 1 1  -24    6   25 o  170.746   13.854  382.431   53.762   0.0000   0.0000  382.431   53.762  ?   ?   170.746   13.854 0.000000 13.85372 
1 1 1  -24    6   26 o  104.937   8.0423  133.010   19.199   0.0000   0.0000  133.010   19.199  ?   ?   104.937   8.0423 0.000000 8.042331 
1 1 1  -24    7    1 o  106.328   11.332  131.997   27.196  131.997   27.196   0.0000   0.0000  106.328   11.332  ?   ?  0.000000 11.33182 
1 1 1  -24    7    2 o   32.564   12.682   7.5639   13.625   7.5639   13.625   0.0000   0.0000   32.564   12.682  ?   ?  0.000000 12.68197 
1 1 1  -24    7    3 o  182.608   11.535  386.941   48.039  386.941   48.039   0.0000   0.0000  182.608   11.535  ?   ?  0.000000 11.53452 
1 1 1  -24    7    4 f  373.155   15.377  1623.64  131.258  1623.64  131.258   0.0000   0.0000  373.155   15.377  ?   ?  0.000000 15.37689 
1 1 1  -24    7    5 o  236.304   12.540  648.878   67.686  648.878   67.686   0.0000   0.0000  236.304   12.540  ?   ?  0.000000 12.53972 
1 1 1  -24    7    6 o  195.785   11.879  445.591   53.064  445.591   53.064   0.0000   0.0000  195.785   11.879  ?   ?  0.000000 11.87877 
1 1 1  -24    7    7 o   32.698   12.852   7.2338   14.101   7.2338   14.101   0.0000   0.0000   32.698   12.852  ?   ?  0.000000 12.85196 
1 1 1  -24    7    9 o  106.511   8.4381  131.713   20.435  143.563   31.019  122.626   27.162  110.435   12.470  102.105   11.823 8.329582 17.18378 
1 1 1  -24    7   10 o  279.353   9.4444  904.144   60.395  901.196   86.335  906.970   84.518  277.306   13.623  278.345   13.284 -1.038330 19.02712 
1 1 1  -24    7   11 o   35.700   11.056   14.790   9.9751   10.264   15.150   18.253   13.253   35.267   13.467   39.920   12.795 -4.653076 18.57672 
1 1 1  -24    7   12 o  262.146   13.410  810.051   80.319  810.051   80.319   0.0000   0.0000  262.146   13.410  ?   ?  0.000000 13.40977 
1 1 1  -24    7   13 o  135.542   8.1054  213.667   25.070  229.086   36.229  199.498   34.729  139.391   11.438  129.903   11.790 9.487869 16.42663 
1 1 1  -24    7   14 o   88.047   11.958   92.912   23.513   0.0000   0.0000   92.912   23.513  ?   ?    88.047   11.958 0.000000 11.95813 
1 1 1  -24    7   15 o  114.959   8.4468  154.745   22.105  158.480   32.745  151.619   29.962  114.881   12.643  112.679   11.773 2.201782 17.27520 
1 1 1  -24    7   16 o  223.493   9.0224  585.841   46.131  576.168   66.108  595.021   64.404  218.801   13.242  222.815   12.661 -4.014084 18.32041 
1 1 1  -24    7   17 o   38.816   11.885   18.150   11.567   16.350   15.470   20.433   17.419   38.841   13.817   42.388   14.694 -3.547497 20.16973 
1 1 1  -24    7   18 o  170.147   8.7152  341.305   33.880  290.538   48.521  389.611   47.330  153.669   13.924  179.980   11.532 -26.31195 18.07969 
1 1 1  -24    7   19 o   94.367   9.1450  106.318   19.536  100.088   27.454  112.708   27.805   89.311   13.858   95.299   13.071 -5.987610 19.04995 
1 1 1  -24    7   20 o  132.223   9.2637  208.971   27.902  200.025   41.994  216.043   37.334  125.411   14.897  132.313   12.455 -6.901787 19.41802 
1 1 1  -24    7   21 o  110.783   9.7388  148.204   24.482  178.644   37.403  125.389   32.381  118.647   14.022   98.693   14.765 19.95355 20.36269 
1 1 1  -24    7   22 o  124.708   13.068  195.751   36.806   0.0000   0.0000  195.751   36.806  ?   ?   124.708   13.068 0.000000 13.06809 
1 1 1  -24    7   23 o   67.273   15.471   61.010   23.361   0.0000   0.0000   61.010   23.361  ?   ?    67.273   15.471 0.000000 15.47101 
1 1 1  -24    7   24 o  113.202   13.236  165.498   33.702   0.0000   0.0000  165.498   33.702  ?   ?   113.202   13.236 0.000000 13.23618 
1 1 1  -24    7   25 o  102.610   14.171  139.467   32.445   0.0000   0.0000  139.467   32.445  ?   ?   102.610   14.171 0.000000 14.17073 
1 1 1  -24    8    1 o  237.145   12.289  652.098   66.579  652.098   66.579   0.0000   0.0000  237.145   12.289  ?   ?  0.000000 12.28883 
1 1 1  -24    8    2 o  155.494   11.260  280.745   39.866  280.745   39.866   0.0000   0.0000  155.494   11.260  ?   ?  0.000000 11.25994 
1 1 1  -24    8    3 o   62.148   13.568   46.501   18.788   46.501   18.788   0.0000   0.0000   62.148   13.568  ?   ?  0.000000 13.56847 
1 1 1  -24    8    4 o  358.407   15.058  1497.60  123.447  1497.60  123.447   0.0000   0.0000  358.407   15.058  ?   ?  0.000000 15.05826 
1 1 1  -24    8    5 o  148.021   11.456  254.990   38.573  254.990   38.573   0.0000   0.0000  148.021   11.456  ?   ?  0.000000 11.45643 
1 1 1  -24    8    6 o  103.426   11.836  125.506   27.559  125.506   27.559   0.0000   0.0000  103.426   11.836  ?   ?  0.000000 11.83616 
1 1 1  -24    8    7 o  255.791   13.000  762.441   75.981  762.441   75.981   0.0000   0.0000  255.791   13.000  ?   ?  0.000000 13.00011 
1 1 1  -24    8    8 o  177.266   11.780  366.208   47.597  366.208   47.597   0.0000   0.0000  177.266   11.780  ?   ?  0.000000 11.77957 
1 1 1  -24    8    9 o  353.111   10.578  1446.73   85.528  1549.47  122.071  1347.65  119.869  363.424   14.682  338.450   15.491 24.97375 21.34307 
1 1 1  -24    8   10 o  116.898   12.210  160.943   32.238  160.943   32.238   0.0000   0.0000  116.898   12.210  ?   ?  0.000000 12.20977 
1 1 1  -24    8   11 o  181.971   12.144  388.600   50.371  388.600   50.371   0.0000   0.0000  181.971   12.144  ?   ?  0.000000 12.14415 
1 1 1  -24    8   12 o  118.568   8.1912  163.569   22.128  159.789   31.874  167.085   30.743  116.156   12.149  119.026   11.406 -2.870117 16.66482 
1 1 1  -24    8   13 o  104.331   11.487  129.206   27.020   0.0000   0.0000  129.206   27.020  ?   ?   104.331   11.487 0.000000 11.48714 
1 1 1  -24    8   14 o  291.513   9.8592  995.109   65.792  996.068   94.384  994.203   91.759  288.298   14.326  288.376   13.921 -0.7803345E-01 19.97571 
1 1 1  -24    8   15 o  106.843   8.3088  133.805   20.191  173.332   29.733   99.977   27.506  120.807   10.852   90.479   13.689 30.32874 17.46811 
1 1 1  -24    8   16 o  123.703   8.6342  179.839   24.331  142.652   34.995  214.641   33.853  107.645   14.554  134.153   11.107 -26.50858 18.30788 
1 1 1  -24    8   17 o  159.391   8.7181  298.982   31.734  272.717   44.828  325.366   44.930  149.720   13.196  164.420   12.003 -14.70007 17.83812 
1 1 1  -24    8   18 o  113.719   8.7034  153.081   22.517  137.265   31.948  168.691   31.740  105.323   13.545  117.835   11.913 -12.51158 18.03898 
1 1 1  -24    8   19 o  186.764   9.2035  414.486   39.283  419.989   58.436  409.949   53.061  183.849   13.969  182.815   12.741 1.033157 18.90692 
1 1 1  -24    8   20 o   27.318   11.633   1.3597   12.784   6.0492   23.236  -0.6761   15.310   37.291   15.773   28.644   12.466 8.647036 20.10470 
1 1 1  -24    8   21 o   44.405   13.872   24.988   15.666   46.999   27.693   14.629   18.998   58.625   18.461   38.759   15.008 19.86612 23.79226 
1 1 1  -24    8   22 o   28.568   11.943   3.4759   13.080  -4.7478   25.333   6.4652   15.273   34.458   15.460   31.928   13.084 2.530190 20.25343 
1 1 1  -24    8   24 f   81.364   8.3931   80.199   15.431   0.0000   0.0000   80.199   15.431  ?   ?    81.364   8.3931 0.000000 8.393110 
1 1 1  -24    8   25 o   78.653   15.152   83.887   26.329   0.0000   0.0000   83.887   26.329  ?   ?    78.653   15.152 0.000000 15.15168 
1 1 1  -24    9    1 o  176.709   11.455  362.255   46.152  362.255   46.152   0.0000   0.0000  176.709   11.455  ?   ?  0.000000 11.45457 
1 1 1  -24    9    2 o   33.688   12.961   8.7309   14.102   8.7309   14.102   0.0000   0.0000   33.688   12.961  ?   ?  0.000000 12.96066 
1 1 1  -24    9    3 o  113.658   11.449  150.827   29.425  150.827   29.425   0.0000   0.0000  113.658   11.449  ?   ?  0.000000 11.44902 
1 1 1  -24    9    4 o  289.638   13.454  975.807   89.089  975.807   89.089   0.0000   0.0000  289.638   13.454  ?   ?  0.000000 13.45412 
1 1 1  -24    9    5 o  114.972   11.916  154.715   30.952  154.715   30.952   0.0000   0.0000  114.972   11.916  ?   ?  0.000000 11.91606 
1 1 1  -24    9    6 o  222.218   12.316  574.654   62.497  574.654   62.497   0.0000   0.0000  222.218   12.316  ?   ?  0.000000 12.31629 
1 1 1  -24    9    7 o  159.581   11.841  296.978   43.008  296.978   43.008   0.0000   0.0000  159.581   11.841  ?   ?  0.000000 11.84055 
1 1 1  -24    9    8 o  217.072   12.335  549.721   61.131  549.721   61.131   0.0000   0.0000  217.072   12.335  ?   ?  0.000000 12.33534 
1 1 1  -24    9    9 o  336.575   14.909  1332.05  114.746  1332.05  114.746   0.0000   0.0000  336.575   14.909  ?   ?  0.000000 14.90854 
1 1 1  -24    9   10 o  173.784   12.093  354.051   47.878  354.051   47.878   0.0000   0.0000  173.784   12.093  ?   ?  0.000000 12.09331 
1 1 1  -24    9   11 o   33.736   11.222   12.624   10.149   1.7337   18.598   17.242   12.112   33.405   14.120   38.610   12.216 -5.205631 18.67046 
1 1 1  -24    9   12 o  137.672   11.337  223.373   35.464   0.0000   0.0000  223.373   35.464  ?   ?   137.672   11.337 0.000000 11.33708 
1 1 1  -24    9   13 o  155.519   8.2401  281.672   29.273  270.312   42.381  292.037   40.481  150.861   12.363  157.285   11.302 -6.423203 16.75045 
1 1 1  -24    9   14 o  114.645   8.3600  153.785   21.820  143.110   31.852  163.225   29.953  109.010   13.002  117.173   11.291 -8.163620 17.22000 
1 1 1  -24    9   15 o  116.628   12.688  163.993   33.377  163.993   33.377   0.0000   0.0000  116.628   12.688  ?   ?  0.000000 12.68816 
1 1 1  -24    9   16 o  151.831   8.6244  270.764   29.895  235.233   43.082  303.761   41.517  138.946   13.704  159.420   11.436 -20.47470 17.84866 
1 1 1  -24    9   17 o  109.706   8.6339  142.135   21.539  137.364   30.573  146.838   30.349  105.990   12.845  109.926   12.251 -3.936188 17.75046 
1 1 1  -24    9   18 o  136.336   9.0246  220.421   28.047  233.934   41.061  208.602   38.402  137.962   13.141  130.296   13.031 7.666092 18.50690 
1 1 1  -24    9   19 o   65.656   11.648   53.522   16.890   45.913   25.650   59.347   22.441   58.733   17.639   67.766   14.856 -9.033386 23.06184 
1 1 1  -24    9   20 o   24.094   10.712  -3.2325   11.876   22.194   22.096 -13.5609   14.083   44.289   16.401   22.535   10.604 21.75439 19.53078 
1 1 1  -24    9   21 o   65.944   11.831   54.559   17.229   35.157   29.899   64.204   21.080   52.548   19.142   70.829   13.475 -18.28124 23.40888 
1 1 1  -24    9   22 o  114.343   9.7785  158.739   25.386  149.990   40.038  164.621   32.828  105.399   17.161  114.299   12.745 -8.899704 21.37588 
1 1 1  -24    9   23 o   62.874   12.892   51.376   17.958   49.519   28.328   52.625   23.219   58.682   18.696   61.738   16.204 -3.055515 24.74081 
1 1 1  -24    9   24 o   51.615   16.009   36.710   20.906   0.0000   0.0000   36.710   20.906  ?   ?    51.615   16.009 0.000000 16.00868 
1 1 1  -24   10    1 o  181.463   11.567  382.079   47.868  382.079   47.868   0.0000   0.0000  181.463   11.567  ?   ?  0.000000 11.56700 
1 1 1  -24   10    2 o  176.081   11.517  359.951   46.234  359.951   46.234   0.0000   0.0000  176.081   11.517  ?   ?  0.000000 11.51699 
1 1 1  -24   10    3 o  223.949   12.171  582.389   62.252  582.389   62.252   0.0000   0.0000  223.949   12.171  ?   ?  0.000000 12.17133 
1 1 1  -24   10    4 o  113.580   11.523  150.794   29.588  150.794   29.588   0.0000   0.0000  113.580   11.523  ?   ?  0.000000 11.52298 
1 1 1  -24   10    5 f  272.914   13.174  867.339   82.182  867.339   82.182   0.0000   0.0000  272.914   13.174  ?   ?  0.000000 13.17448 
1 1 1  -24   10    6 o  217.893   12.352  552.804   61.446  552.804   61.446   0.0000   0.0000  217.893   12.352  ?   ?  0.000000 12.35181 
1 1 1  -24   10    7 o  262.012   13.106  801.286   78.472  801.286   78.472   0.0000   0.0000  262.012   13.106  ?   ?  0.000000 13.10623 
1 1 1  -24   10    8 o  251.038   13.045  736.924   74.813  736.924   74.813   0.0000   0.0000  251.038   13.045  ?   ?  0.000000 13.04453 
1 1 1  -24   10    9 o  193.204   12.216  436.991   53.830  436.991   53.830   0.0000   0.0000  193.204   12.216  ?   ?  0.000000 12.21628 
1 1 1  -24   10   10 o  166.254   8.1740  320.441   31.058  297.685   45.263  340.687   42.694  159.013   12.518  170.679   10.970 -11.66628 16.64420 
1 1 1  -24   10   11 o  104.908   8.3693  128.328   19.961  139.208   30.507  120.184   26.395  108.202   12.530  100.696   11.649 7.505531 17.10876 
1 1 1  -24   10   12 o  102.278   8.3695  122.226   19.452  131.674   28.566  114.056   26.562  105.148   12.069   97.760   12.111 7.388702 17.09820 
1 1 1  -24   10   13 o  134.117   8.0976  209.720   24.781  180.648   35.814  236.425   34.324  122.820   12.913  141.582   10.653 -18.76257 16.74020 
1 1 1  -24   10   14 o   93.764   8.3444  103.219   17.749  133.221   26.224   77.856   24.111  105.775   10.974   79.664   13.696 26.11103 17.55018 
1 1 1  -24   10   15 f   92.894   9.0151  101.971   18.957   83.269   27.493  118.921   26.174   81.592   15.260   99.419   11.709 -17.82719 19.23395 
1 1 1  -24   10   16 o  124.103   8.8046  181.536   24.886  135.337   35.430  226.528   34.964  104.156   15.294  137.587   11.182 -33.43097 18.94517 
1 1 1  -24   10   17 o  113.654   9.2300  153.346   23.842  153.211   36.781  153.444   31.310  110.687   14.871  112.185   12.380 -1.498375 19.35013 
1 1 1  -24   10   18 o   90.138   9.8216   97.633   19.967   96.308   29.815   98.711   26.887   86.666   15.580   88.831   13.638 -2.165108 20.70589 
1 1 1  -24   10   19 o   42.444   12.609   22.528   13.163   4.4894   21.751   32.952   16.534   35.825   15.211   50.677   13.843 -14.85240 20.56721 
1 1 1  -24   10   20 o   33.069   12.063   11.501   11.881 -21.6945   22.452   24.412   14.002   27.972   13.232   43.946   12.993 -15.97371 18.54421 
1 1 1  -24   10   21 o   88.885   10.556   96.759   21.089  120.716   33.032   80.275   27.399   96.135   15.517   77.820   15.896 18.31498 22.21412 
1 1 1  -24   10   22 o   30.028   12.248   5.8747   13.306   28.475   25.986  -2.1568   15.491   47.859   17.775   27.887   12.325 19.97137 21.62965 
1 1 1  -24   10   23 o   75.150   18.488   81.141   31.629   81.141   31.629   0.0000   0.0000   75.150   18.488  ?   ?  0.000000 18.48835 
1 1 1  -24   10   24 o   59.778   16.210   49.680   22.770   0.0000   0.0000   49.680   22.770  ?   ?    59.778   16.210 0.000000 16.21045 
1 1 1  -24   11    1 o  257.597   12.775  770.465   75.204  770.465   75.204   0.0000   0.0000  257.597   12.775  ?   ?  0.000000 12.77485 
1 1 1  -24   11    2 o   87.729   12.151   90.744   23.783   90.744   23.783   0.0000   0.0000   87.729   12.151  ?   ?  0.000000 12.15135 
1 1 1  -24   11    3 o  248.879   12.653  719.995   71.951  719.995   71.951   0.0000   0.0000  248.879   12.653  ?   ?  0.000000 12.65257 
1 1 1  -24   11    4 o  389.185   15.863  1772.66  141.231  1772.66  141.231   0.0000   0.0000  389.185   15.863  ?   ?  0.000000 15.86303 
1 1 1  -24   11    5 o  126.655   11.458  187.297   32.908  187.297   32.908   0.0000   0.0000  126.655   11.458  ?   ?  0.000000 11.45781 
1 1 1  -24   11    6 o  193.628   12.046  436.951   53.205  436.951   53.205   0.0000   0.0000  193.628   12.046  ?   ?  0.000000 12.04603 
1 1 1  -24   11    7 o  134.270   11.613  210.926   35.394  210.926   35.394   0.0000   0.0000  134.270   11.613  ?   ?  0.000000 11.61271 
1 1 1  -24   11    8 o  209.881   12.412  515.351   59.452  515.351   59.452   0.0000   0.0000  209.881   12.412  ?   ?  0.000000 12.41183 
1 1 1  -24   11    9 o  159.288   8.1321  294.052   29.597  267.501   43.146  317.649   40.675  150.736   12.601  164.891   10.820 -14.15495 16.60945 
1 1 1  -24   11   10 o  116.339   8.2560  157.479   21.876  183.231   32.798  136.843   29.360  124.679   11.609  107.453   12.131 17.22540 16.79039 
1 1 1  -24   11   11 o   97.377   12.139  113.043   26.511   0.0000   0.0000  113.043   26.511  ?   ?    97.377   12.139 0.000000 12.13884 
1 1 1  -24   11   12 o   33.263   11.413   11.991   10.499  -0.0017   17.453   18.793   13.144   31.495   13.506   40.094   12.730 -8.598984 18.56017 
1 1 1  -24   11   13 o   96.611   8.1673  109.325   17.919  134.085   26.640   88.864   24.217  106.163   11.110   85.683   12.714 20.48038 16.88436 
1 1 1  -24   11   14 o   62.531   9.8486   46.943   13.651   54.153   19.275   39.685   19.337   66.253   13.155   56.275   14.796 9.977802 19.79811 
1 1 1  -24   11   15 o  164.040   8.5470  315.662   32.030  300.010   46.443  329.860   44.234  157.590   12.970  166.069   11.694 -8.479416 17.46338 
1 1 1  -24   11   16 o   46.853   12.929   27.370   14.339   33.479   25.581   24.572   17.315   52.365   17.819   45.087   14.641 7.277206 23.06190 
1 1 1  -24   11   17 o  123.554   9.2381  181.308   25.977  159.012   39.656  198.065   34.380  111.954   15.898  127.754   11.875 -15.80038 19.84327 
1 1 1  -24   11   18 o   96.814   9.3518  112.161   20.497   92.034   31.322  127.237   27.108   83.769   16.894  101.945   11.818 -18.17606 20.61738 
1 1 1  -24   11   19 o   76.880   10.286   71.954   17.675   82.374   27.673   64.775   22.970   79.514   15.739   70.874   14.623 8.639809 21.48361 
1 1 1  -24   11   20 o   30.229   13.560  -5.4915   19.479  -5.4915   19.479   0.0000   0.0000   30.229   13.560  ?   ?  0.000000 13.55963 
1 1 1  -24   11   21 o   74.424   11.253   68.933   18.600   48.622   29.857   81.814   23.778   58.974   19.231   79.941   13.452 -20.96657 23.46846 
1 1 1  -24   11   22 o   45.078   14.019   26.410   16.020   42.132   27.775   18.572   19.610   55.019   18.568   40.752   15.378 14.26755 24.10920 
1 1 1  -24   11   23 o   35.172   12.828   13.876   13.433   15.274   24.178   13.252   16.157   40.763   16.554   36.054   13.872 4.708824 21.59772 
1 1 1  -24   12    1 o  121.131   11.389  171.119   31.255  171.119   31.255   0.0000   0.0000  121.131   11.389  ?   ?  0.000000 11.38932 
1 1 1  -24   12    2 o  353.559   14.948  1458.39  120.884  1458.39  120.884   0.0000   0.0000  353.559   14.948  ?   ?  0.000000 14.94818 
1 1 1  -24   12    3 f  253.440   12.772  747.217   73.968  747.217   73.968   0.0000   0.0000  253.440   12.772  ?   ?  0.000000 12.77248 
1 1 1  -24   12    5 o  156.188   11.523  284.375   40.969  284.375   40.969   0.0000   0.0000  156.188   11.523  ?   ?  0.000000 11.52342 
1 1 1  -24   12    6 o  226.020   12.513  596.241   64.579  596.241   64.579   0.0000   0.0000  226.020   12.513  ?   ?  0.000000 12.51258 
1 1 1  -24   12    7 o  123.019   11.623  177.516   32.391  177.516   32.391   0.0000   0.0000  123.019   11.623  ?   ?  0.000000 11.62321 
1 1 1  -24   12    8 o  172.344   8.1934  344.058   32.279  309.260   46.466  376.513   44.874  162.204   12.595  179.584   10.952 -17.38075 16.69053 
1 1 1  -24   12    9 o  359.006   10.676  1502.68   87.763  1499.58  126.143  1505.58  122.184  355.318   15.524  356.453   14.986 -1.134491 21.57693 
1 1 1  -24   12   10 o  127.092   11.339  190.490   32.689   0.0000   0.0000  190.490   32.689  ?   ?   127.092   11.339 0.000000 11.33861 
1 1 1  -24   12   11 o   38.947   11.586   18.089   11.107   26.225   18.316   13.357   13.969   47.119   15.036   36.355   13.106 10.76369 19.94613 
1 1 1  -24   12   12 o  177.882   8.3881  368.906   34.109  372.177   50.194  366.099   46.494  176.896   12.457  175.863   11.597 1.033203 17.01981 
1 1 1  -24   12   13 o  130.645   8.4138  199.739   25.065  164.516   35.550  234.558   35.346  116.585   13.554  140.608   11.054 -24.02358 17.49002 
1 1 1  -24   12   14 f  109.308   8.5645  140.464   21.290  131.500   30.012  149.544   30.206  104.138   12.843  111.506   12.006 -7.367767 17.58082 
1 1 1  -24   12   15 o   41.330   12.837   20.628   13.437   28.904   23.411   16.561   16.410   49.439   17.039   39.423   14.206 10.01604 22.18455 
1 1 1  -24   12   16 o  145.719   8.8759  250.795   29.509  236.710   45.181  261.274   38.970  138.247   14.470  147.206   11.643 -8.959152 18.57256 
1 1 1  -24   12   17 o  111.364   9.3994  147.892   23.773  170.139   37.152  132.469   30.934  116.774   14.168  103.347   13.370 13.42662 19.48042 
1 1 1  -24   12   18 o  122.373   9.0059  178.324   25.088  194.791   37.469  164.943   33.777  125.303   13.244  115.381   12.996 9.921791 18.55510 
1 1 1  -24   12   19 o   39.663   16.039   12.307   22.586   12.307   22.586   0.0000   0.0000   39.663   16.039  ?   ?  0.000000 16.03853 
1 1 1  -24   12   20 o   57.409   15.329   43.592   20.553   0.0000   0.0000   43.592   20.553  ?   ?    57.409   15.329 0.000000 15.32888 
1 1 1  -24   12   21 o   70.081   11.686   61.781   18.113   46.014   29.357   71.473   23.017   57.388   19.086   74.121   14.060 -16.73306 23.70550 
1 1 1  -24   12   22 o   46.507   13.198   28.246   14.722   51.190   25.602   16.911   17.995   60.371   17.492   39.137   14.739 21.23481 22.87341 
1 1 1  -24   12   23 o   21.125   9.4855  -3.4860   9.5576 -34.4609   23.110   2.9052   10.497   25.450   12.385   25.749   10.727 -0.2991238 16.38500 
1 1 1  -24   13    1 o  110.088   7.7615  140.206   19.462  134.011   28.555  145.580   26.596  106.951   11.845  111.771   10.503 -4.819664 15.83089 
1 1 1  -24   13    2 o  200.070   8.1337  461.864   37.227  502.236   54.554  426.682   50.928  207.978   11.487  191.611   11.649 16.36700 16.36001 
1 1 1  -24   13    3 o  227.404   11.730  600.798   60.942   0.0000   0.0000  600.798   60.942  ?   ?   227.404   11.730 0.000000 11.72969 
1 1 1  -24   13    4 o  178.451   7.9660  367.769   32.506  329.606   47.425  401.585   44.642  168.004   12.401  185.987   10.513 -17.98308 16.25772 
1 1 1  -24   13    5 o  147.053   11.487  252.488   38.417  252.488   38.417   0.0000   0.0000  147.053   11.487  ?   ?  0.000000 11.48695 
1 1 1  -24   13    6 o  196.261   12.099  450.068   54.170  450.068   54.170   0.0000   0.0000  196.261   12.099  ?   ?  0.000000 12.09875 
1 1 1  -24   13    7 o   78.502   8.8580   72.189   15.663   67.840   22.115   76.565   22.186   75.070   13.339   80.075   12.494 -5.004341 18.27681 
1 1 1  -24   13    8 o  194.312   8.3053  437.707   36.911  410.294   53.526  462.562   50.967  186.758   12.575  198.851   11.226 -12.09242 16.85735 
1 1 1  -24   13    9 o   63.966   14.133   50.177   20.171   0.0000   0.0000   50.177   20.171  ?   ?    63.966   14.133 0.000000 14.13275 
1 1 1  -24   13   10 o   97.161   8.1206  110.233   17.922  136.147   26.242   87.580   24.536  107.347   10.811   85.247   12.963 22.10001 16.87937 
1 1 1  -24   13   11 o  126.285   8.1925  186.049   23.589  197.919   35.267  176.438   31.734  128.988   12.067  121.941   11.487 7.047585 16.66015 
1 1 1  -24   13   12 o   67.412   10.329   54.495   15.455   58.333   22.392   51.003   21.357   68.472   14.705   63.914   14.859 4.558975 20.90474 
1 1 1  -24   13   13 o  140.663   8.4112  231.702   26.999  195.024   39.005  265.441   37.410  126.816   13.630  149.501   10.992 -22.68442 17.51054 
1 1 1  -24   13   14 o  129.715   8.8316  198.019   26.105  226.875   39.876  176.378   34.534  136.969   12.850  120.733   12.666 16.23537 18.04268 
1 1 1  -24   13   15 o   22.819   10.051  -2.3534   10.218  -7.4915   20.082  -0.5582   11.870   30.466   13.708   25.621   11.064 4.844383 17.61656 
1 1 1  -24   13   16 o   70.263   10.856   60.178   16.923   67.361   28.687   56.344   20.958   71.461   17.624   66.659   14.153 4.802078 22.60294 
1 1 1  -24   13   17 o   65.026   11.764   52.441   16.892   51.196   27.952   53.157   21.201   61.885   18.373   64.277   14.707 -2.392365 23.53426 
1 1 1  -24   13   18 o  125.782   14.815  200.040   41.900  200.040   41.900   0.0000   0.0000  125.782   14.815  ?   ?  0.000000 14.81490 
1 1 1  -24   13   19 o   39.107   12.962   18.426   13.543  -3.1085   21.270   33.110   17.564   32.489   14.396   50.585   14.436 -18.09614 20.38776 
1 1 1  -24   13   20 o   86.158   16.353   98.896   31.118   98.896   31.118   0.0000   0.0000   86.158   16.353  ?   ?  0.000000 16.35289 
1 1 1  -24   13   21 o   33.899   12.354   12.543   12.455   5.8355   23.276   15.234   14.743   36.704   15.665   36.861   13.439 -0.1566010 20.64012 
1 1 1  -24   13   22 o   53.491   13.069   37.373   15.887   41.789   26.427   34.874   19.881   54.851   18.104   50.952   15.578 3.899239 23.88309 
1 1 1  -24   14    1 o  143.276   7.6458  237.005   25.022  241.186   36.966  233.470   33.993  143.932   11.294  141.741   10.537 2.191589 15.44586 
1 1 1  -24   14    2 o  199.240   8.0876  458.148   36.863  496.582   53.918  424.414   50.513  206.755   11.420  191.056   11.588 15.69978 16.26924 
1 1 1  -24   14    3 o   99.373   7.8144  114.492   17.659  150.120   26.659   86.639   23.571  113.444   10.365   85.514   12.384 27.92990 16.14925 
1 1 1  -24   14    4 o  178.121   7.9395  366.584   32.338  384.249   47.371  351.167   44.254  181.606   11.436  173.645   11.177 7.960342 15.99088 
1 1 1  -24   14    5 o  315.597   14.240  1168.68  102.761  1168.68  102.761   0.0000   0.0000  315.597   14.240  ?   ?  0.000000 14.24022 
1 1 1  -24   14    6 o  116.253   7.8727  156.766   20.857  179.696   31.204  138.248   28.041  123.814   11.112  108.393   11.458 15.42064 15.96126 
1 1 1  -24   14    7 f  297.858   9.5441  1030.63   65.086  1130.54   94.145  939.157   90.080  310.072   13.275  282.178   13.969 27.89450 19.27057 
1 1 1  -24   14    8 o   83.493   12.555   83.551   23.288   0.0000   0.0000   83.551   23.288  ?   ?    83.493   12.555 0.000000 12.55520 
1 1 1  -24   14    9 o  148.767   8.0208  257.276   27.253  282.827   40.142  235.430   37.118  154.931   11.382  141.219   11.567 13.71207 16.22754 
1 1 1  -24   14   10 o   48.661   10.765   28.804   11.690   35.929   17.883   23.488   15.448   53.945   14.250   44.403   13.759 9.541985 19.80886 
1 1 1  -24   14   11 o  144.324   8.1840  243.049   26.966  214.405   39.413  268.261   36.976  133.708   13.023  150.695   10.774 -16.98615 16.90234 
1 1 1  -24   14   12 o   30.466   11.326   8.6673   10.555   19.475   16.408   1.0372   13.786   41.594   14.268   28.518   12.110 13.07575 18.71387 
1 1 1  -24   14   13 o  124.514   8.4619  181.981   24.010  174.553   36.453  187.673   31.910  119.799   13.508  125.360   11.222 -5.561104 17.56186 
1 1 1  -24   14   14 o   89.438   9.0436   94.886   18.288   82.310   28.623  103.560   23.773   80.415   16.089   92.579   11.445 -12.16463 19.74441 
1 1 1  -24   14   15 o   20.865   9.2697  -2.8239   8.8761 -26.2296   19.483   3.3062   9.9710   24.645   11.840   25.879   10.585 -1.233955 15.88182 
1 1 1  -24   14   16 o   96.404   9.4920  111.108   20.706  110.339   32.785  111.618   26.706   92.757   15.996   95.216   12.539 -2.458908 20.32473 
1 1 1  -24   14   17 o  135.970   11.742  225.151   36.243   0.0000   0.0000  225.151   36.243  ?   ?   135.970   11.742 0.000000 11.74213 
1 1 1  -24   14   18 o   34.096   12.826   11.417   13.618   26.462   26.323   5.9178   15.913   48.004   17.878   32.394   13.324 15.60942 22.29682 
1 1 1  -24   14   19 o   65.047   17.126   57.358   25.883   57.358   25.883   0.0000   0.0000   65.047   17.126  ?   ?  0.000000 17.12582 
1 1 1  -24   14   20 o   38.659   12.819   18.263   13.245   9.7692   21.201   23.701   16.964   37.302   15.365   43.452   14.510 -6.150230 21.13314 
1 1 1  -24   14   21 o   31.400   13.939  -2.5383   20.030  -2.5383   20.030   0.0000   0.0000   31.400   13.939  ?   ?  0.000000 13.93893 
1 1 1  -24   15    1 o  373.005   10.690  1611.15   91.312  1571.95  130.992  1648.20  127.354  366.323   15.634  375.523   14.823 -9.200714 21.54415 
1 1 1  -24   15    2 o   51.994   10.430   32.383   11.999   47.042   17.546   19.503   16.446   62.522   12.676   42.273   14.288 20.24955 19.10037 
1 1 1  -24   15    3 o   85.183   8.1767   84.469   15.771  104.083   23.279   67.828   21.442   94.121   10.996   75.312   12.882 18.80963 16.93719 
1 1 1  -24   15    4 o  239.035   8.6092  661.018   47.099  693.771   68.554  631.737   64.819  243.734   12.309  232.593   12.199 11.14072 17.33013 
1 1 1  -24   15    5 o  168.260   7.9206  327.687   30.466  328.571   44.589  326.913   41.725  167.541   11.683  167.330   10.937 0.2110901 16.00331 
1 1 1  -24   15    6 o  258.712   8.9190  776.426   52.818  839.296   76.663  719.617   72.873  267.461   12.538  247.453   12.891 20.00839 17.98269 
1 1 1  -24   15    7 o   44.407   13.006   23.650   14.086   0.0000   0.0000   23.650   14.086  ?   ?    44.407   13.006 0.000000 13.00567 
1 1 1  -24   15    8 o   93.659   7.8727  102.321   16.747   91.513   25.101  110.991   22.482   87.233   12.944   97.009   10.265 -9.775963 16.52033 
1 1 1  -24   15    9 o  140.420   7.9392  229.468   25.452  240.911   37.926  220.091   34.332  142.656   11.700  136.545   11.063 6.110855 16.10168 
1 1 1  -24   15   10 o  129.513   7.9987  195.641   23.632  180.170   34.587  209.189   32.366  122.757   12.463  133.053   10.701 -10.29632 16.42705 
1 1 1  -24   15   11 o  136.826   8.1136  218.714   25.335  202.310   36.938  233.288   34.816  129.872   12.563  140.278   10.912 -10.40587 16.64069 
1 1 1  -24   15   12 o  204.354   8.7031  489.122   40.678  476.287   60.212  499.900   55.173  198.857   13.284  204.781   11.803 -5.923828 17.77011 
1 1 1  -24   15   13 o  151.071   8.3968  267.859   28.966  276.647   43.644  260.941   38.723  151.308   12.699  147.587   11.537 3.721283 17.15727 
1 1 1  -24   15   14 o   72.934   9.5505   63.764   15.585   63.683   24.253   63.821   20.341   70.648   15.410   71.774   12.833 -1.125687 20.05383 
1 1 1  -24   15   15 o  102.613   15.024  132.613   34.294  132.613   34.294   0.0000   0.0000  102.613   15.024  ?   ?  0.000000 15.02374 
1 1 1  -24   15   16 o   61.200   13.561   47.567   18.524   0.0000   0.0000   47.567   18.524  ?   ?    61.200   13.561 0.000000 13.56050 
1 1 1  -24   15   17 o   54.629   11.871   37.427   14.441   29.795   26.730   40.572   17.160   49.938   18.112   56.382   13.463 -6.444477 22.56776 
1 1 1  -24   15   18 o   64.041   10.882   50.686   15.405   57.515   28.598   47.895   18.284   64.830   18.394   61.164   13.411 3.665707 22.76397 
1 1 1  -24   15   19 o   70.345   18.023   68.430   29.192   68.430   29.192   0.0000   0.0000   70.345   18.023  ?   ?  0.000000 18.02296 
1 1 1  -24   15   20 o   61.467   11.397   47.586   15.468   54.835   25.668   43.452   19.383   62.986   17.266   57.196   14.703 5.789417 22.67761 
1 1 1  -24   15   21 o   85.159   10.236   89.023   19.584   81.535   32.064   93.478   24.733   76.044   18.559   85.642   13.006 -9.597542 22.66244 
1 1 1  -24   16    1 o   75.576   8.8268   66.816   15.005   62.996   22.470   69.891   20.159   72.297   14.064   76.732   11.841 -4.435005 18.38460 
1 1 1  -24   16    2 o  119.911   8.0338  166.607   21.957  148.807   32.064  182.323   30.129  112.364   12.668  124.981   10.616 -12.61776 16.52851 
1 1 1  -24   16    3 o  179.162   8.0099  371.268   32.815  364.672   47.868  377.116   45.072  176.607   11.893  179.865   10.983 -3.257660 16.18869 
1 1 1  -24   16    4 o  156.617   11.636  287.347   41.481  287.347   41.481   0.0000   0.0000  156.617   11.636  ?   ?  0.000000 11.63646 
1 1 1  -24   16    5 o   39.963   11.598   19.038   11.247   2.8139   15.671   36.274   16.152   31.426   13.101   54.549   13.085 -23.12365 18.51589 
1 1 1  -24   16    6 o   62.430   12.228   47.199   16.874   0.0000   0.0000   47.199   16.874  ?   ?    62.430   12.228 0.000000 12.22777 
1 1 1  -24   16    7 o  210.636   8.3882  515.511   40.423  521.378   59.354  510.437   55.206  210.181   12.373  208.317   11.606 1.863861 16.96442 
1 1 1  -24   16    8 o  238.839   8.8075  664.435   48.141  650.874   70.314  676.401   66.048  234.108   13.155  239.318   12.078 -5.210159 17.85832 
1 1 1  -24   16    9 o  154.530   8.0276  278.192   28.340  296.048   41.883  263.111   38.490  158.050   11.641  149.076   11.348 8.973495 16.25729 
1 1 1  -24   16   10 o   52.400   9.9090   33.193   11.467   23.496   17.917   39.921   14.925   44.913   14.910   57.111   11.790 -12.19814 19.00805 
1 1 1  -24   16   11 o  145.880   8.1100  248.806   27.015  232.335   40.064  262.539   36.582  138.983   12.715  148.755   10.801 -9.771606 16.68352 
1 1 1  -24   16   12 o   84.309   8.9622   84.230   17.056   58.068   28.437   98.931   21.317   66.884   18.106   90.954   10.411 -24.07011 20.88606 
1 1 1  -24   16   13 o   43.888   11.856   23.850   12.207   56.547   21.334   7.9362   14.884   66.962   14.331   33.077   13.140 33.88443 19.44332 
1 1 1  -24   16   14 o  132.046   13.340  214.110   39.828  214.110   39.828   0.0000   0.0000  132.046   13.340  ?   ?  0.000000 13.33997 
1 1 1  -24   16   15 o   84.059   12.225   87.034   22.868   0.0000   0.0000   87.034   22.868  ?   ?    84.059   12.225 0.000000 12.22504 
1 1 1  -24   16   16 o  101.336   8.9315  122.295   20.536  109.321   33.841  129.858   25.838   91.670   16.719  103.437   11.068 -11.76749 20.05077 
1 1 1  -24   16   17 o   73.513   10.596   66.086   17.341  109.002   30.144   44.858   21.201   92.423   14.721   58.480   15.548 33.94279 21.41098 
1 1 1  -24   16   18 o   81.767   17.951   91.101   32.724   91.101   32.724   0.0000   0.0000   81.767   17.951  ?   ?  0.000000 17.95099 
1 1 1  -24   16   19 o   33.068   12.565   10.695   13.145   61.328   26.819  -5.3148   15.081   66.765   17.362   26.330   11.861 40.43487 21.02677 
1 1 1  -24   16   20 o   92.472   9.4296  103.663   19.710  120.302   31.836   93.321   25.099   96.031   14.947   85.523   13.229 10.50751 19.96048 
1 1 1  -24   17    1 o  101.292   7.6337  118.979   17.596  109.129   26.451  126.798   23.566   96.075   12.291  104.172   9.9905 -8.096489 15.83905 
1 1 1  -24   17    2 o  137.075   7.7172  217.517   24.152  224.914   35.345  211.038   33.081  138.647   11.216  134.368   10.831 4.278793 15.59197 
1 1 1  -24   17    3 o  154.035   11.802  278.304   41.357  278.304   41.357   0.0000   0.0000  154.035   11.802  ?   ?  0.000000 11.80197 
1 1 1  -24   17    4 o  134.244   7.7848  209.025   23.855  208.300   35.032  209.651   32.573  133.065   11.600  133.750   10.713 -0.6843872 15.79029 
1 1 1  -24   17    5 o   40.725   14.104   17.919   16.048   0.0000   0.0000   17.919   16.048  ?   ?    40.725   14.104 0.000000 14.10449 
1 1 1  -24   17    6 o  214.324   8.4455  533.815   41.414  498.105   60.346  565.606   56.938  205.157   12.896  219.425   11.358 -14.26810 17.18472 
1 1 1  -24   17    7 o  183.301   8.1703  390.800   34.246  329.209   49.969  445.354   47.027  166.235   13.221  194.767   10.572 -28.53198 16.92825 
1 1 1  -24   17    8 o  120.170   7.9670  168.454   21.824  158.811   31.662  177.181   30.122  115.339   12.157  122.368   10.850 -7.029915 16.29506 
1 1 1  -24   17    9 o  117.499   7.9926  161.312   21.401  167.477   31.759  156.184   28.964  118.417   11.858  114.580   11.168 3.836800 16.28976 
1 1 1  -24   17   10 o  101.246   8.0454  120.148   18.520  104.896   28.227  131.676   24.540   92.619   13.708  105.306   10.297 -12.68648 17.14441 
1 1 1  -24   17   11 o   19.190   8.7084  -4.6356   8.3083   12.860   21.579  -7.6806   9.0023   40.177   15.866   18.742   8.7070 21.43482 18.09793 
1 1 1  -24   17   12 o   32.393   11.483   11.119   10.677   11.812   22.598   10.919   12.114   40.114   16.105   33.128   12.166 6.985710 20.18388 
1 1 1  -24   17   13 o  116.882   13.500  168.135   35.508  168.135   35.508   0.0000   0.0000  116.882   13.500  ?   ?  0.000000 13.49979 
1 1 1  -24   17   14 o  144.388   8.4035  245.967   27.696  260.169   42.546  235.524   36.484  145.798   12.861  139.562   11.506 6.236099 17.25649 
1 1 1  -24   17   15 o  129.795   8.5616  199.373   25.333  181.783   40.172  210.986   32.641  120.192   14.899  132.297   10.858 -12.10580 18.43538 
1 1 1  -24   17   16 o   96.882   9.0377  112.139   19.841  157.287   33.166   86.976   24.760  112.556   13.098   83.185   13.442 29.37109 18.76833 
1 1 1  -24   17   17 o   98.885   9.0409  117.241   20.268  105.454   33.984  123.747   25.250   88.834   17.310  100.499   11.147 -11.66537 20.58906 
1 1 1  -24   17   18 o   58.270   11.514   42.741   14.835   54.794   29.722   38.742   17.120   62.549   19.031   54.574   13.705 7.975048 23.45238 
1 1 1  -24   17   19 o   24.287   10.241   1.6095   9.7454   4.0959   25.353   1.1784   10.556   37.431   16.167   24.884   10.583 12.54660 19.32294 
1 1 1  -24   18    1 o  109.718   7.5336  139.571   18.834  146.239   28.279  134.256   25.248  111.573   11.208  107.040   10.421 4.533249 15.30398 
1 1 1  -24   18    2 o  445.207   17.696  2369.82  180.251  2369.82  180.251   0.0000   0.0000  445.207   17.696  ?   ?  0.000000 17.69635 
1 1 1  -24   18    3 o   44.022   10.154   23.433   10.038   43.977   16.058   10.255   12.861   60.286   12.040   33.556   12.496 26.73058 17.35313 
1 1 1  -24   18    4 o  124.176   10.319  180.952   29.110   0.0000   0.0000  180.952   29.110  ?   ?   124.176   10.319 0.000000 10.31930 
1 1 1  -24   18    5 o  128.555   7.8711  192.181   23.085  179.017   33.647  203.890   31.733  122.853   12.104  131.677   10.602 -8.824081 16.09057 
1 1 1  -24   18    6 o  151.975   7.9162  268.657   27.484  264.668   40.236  272.146   37.632  149.505   11.836  151.990   10.872 -2.485077 16.07189 
1 1 1  -24   18    7 o   38.387   11.402   17.627   10.764   14.939   14.129   21.344   16.618   37.500   13.217   43.118   14.360 -5.618256 19.51671 
1 1 1  -24   18    8 o   93.831   8.4219  103.362   17.923   86.811   25.425  119.711   25.270   84.294   13.622  100.177   11.195 -15.88336 17.63164 
1 1 1  -24   18    9 o   79.591   8.7384   74.845   15.682   70.934   22.085   78.823   22.272   76.073   13.139   80.525   12.468 -4.452209 18.11259 
1 1 1  -24   18   10 o   88.774   9.4190   93.531   18.876  110.379   30.336   82.887   24.113   94.507   14.461   82.150   13.255 12.35726 19.61708 
1 1 1  -24   18   11 o   77.645   9.5694   72.015   16.673   66.749   28.296   74.815   20.636   71.749   17.388   78.352   11.859 -6.603485 21.04699 
1 1 1  -24   18   12 o  142.598   13.569  249.320   43.823  249.320   43.823   0.0000   0.0000  142.598   13.569  ?   ?  0.000000 13.56921 
1 1 1  -24   18   13 o  123.647   8.4134  180.495   23.706  212.101   36.686  157.835   31.063  132.008   12.263  113.837   12.088 18.17167 17.21887 
1 1 1  -24   18   14 o   90.743   8.6778   97.874   17.832  100.896   28.831   96.001   22.694   89.420   14.565   88.735   11.421 0.6850967 18.50877 
1 1 1  -24   18   15 o   91.493   8.8489   99.846   18.329   98.120   30.073  100.865   23.119   87.321   15.595   90.858   11.346 -3.536636 19.28602 
1 1 1  -24   18   16 o   49.963   12.224   31.677   13.884   78.239   27.019   14.971   16.185   77.285   15.784   37.725   14.024 39.56055 21.11466 
1 1 1  -24   18   17 f   62.757   9.9421   48.314   13.827  -9.3992   27.561   67.725   15.984   34.735   15.801   74.682   9.5549 -39.94761 18.46540 
1 1 1  -24   18   18 o   40.274   11.923   20.405   11.785 -17.7847   26.427   29.885   13.167   31.701   14.791   48.402   11.942 -16.70087 19.01007 
1 1 1  -24   19    1 o  230.538   12.487  624.282   65.748  624.282   65.748   0.0000   0.0000  230.538   12.487  ?   ?  0.000000 12.48724 
1 1 1  -24   19    2 o   73.641   8.0778   63.513   13.413   64.596   20.607   62.716   17.669   73.178   12.747   72.533   10.968 0.6449661 16.81602 
1 1 1  -24   19    3 o   80.209   10.533   76.311   18.900   0.0000   0.0000   76.311   18.900  ?   ?    80.209   10.533 0.000000 10.53294 
1 1 1  -24   19    4 o   70.988   8.2988   59.245   13.251   69.202   20.238   51.774   17.531   75.854   12.040   65.368   12.146 10.48614 17.10202 
1 1 1  -24   19    5 o   83.452   7.9299   81.519   14.989   71.970   22.576   89.046   20.044   76.919   13.283   86.666   10.289 -9.747757 16.80192 
1 1 1  -24   19    6 o   47.118   11.423   27.171   12.209   20.591   16.044   36.221   18.816   42.374   14.110   54.059   14.768 -11.68456 20.42529 
1 1 1  -24   19    7 o  160.830   8.2013  301.902   30.138  242.419   43.481  356.903   41.811  141.854   13.535  173.915   10.536 -32.06029 17.15244 
1 1 1  -24   19    8 o  104.204   8.1189  127.271   19.242  131.782   27.516  122.955   26.917  104.858   11.643  101.176   11.828 3.681755 16.59705 
1 1 1  -24   19    9 o   56.502   10.860   38.959   13.556   46.140   22.647   34.950   16.922   60.218   16.096   52.854   13.815 7.363819 21.21155 
1 1 1  -24   19   10 o   44.090   12.629   23.984   13.418   43.432   23.564   14.651   16.323   58.252   16.752   38.142   14.102 20.11021 21.89725 
1 1 1  -24   19   11 o  123.366   8.6125  179.556   24.204  146.565   38.009  202.061   31.392  107.800   15.854  129.962   10.629 -22.16164 19.08719 
1 1 1  -24   19   12 o   61.916   11.283   47.170   15.426   59.301   26.484   40.942   18.977   67.255   17.132   56.618   14.545 10.63754 22.47355 
1 1 1  -24   19   13 o   52.890   11.904   34.954   14.084  -0.6969   23.931   53.843   17.419   35.581   15.534   65.934   11.965 -30.35266 19.60813 
1 1 1  -24   19   14 o   58.587   11.362   42.584   14.710   37.435   24.397   45.525   18.438   53.871   17.369   59.741   13.748 -5.870399 22.15219 
1 1 1  -24   19   15 o   51.526   11.787   33.454   13.621   35.698   22.120   32.084   17.287   52.372   16.501   49.921   14.346 2.451836 21.86487 
1 1 1  -24   19   16 o   32.295   12.202   10.106   12.356   50.182   22.031  -8.2867   14.925   61.538   15.599   25.153   11.513 36.38426 19.38739 
1 1 1  -24   19   17 o   18.599   8.7292  -9.0412   9.4337 -40.6643   18.746   1.6840   10.917   20.943   10.378   25.586   10.816 -4.642756 14.98992 
1 1 1  -24   19   18 o   71.426   13.110   65.107   20.675   0.0000   0.0000   65.107   20.675  ?   ?    71.426   13.110 0.000000 13.10986 
1 1 1  -24   20    1 o   82.627   7.8986   79.742   14.779  100.058   22.386   64.045   19.677   91.966   10.826   72.964   12.194 19.00180 16.30602 
1 1 1  -24   20    2 o   56.964   11.390   39.304   14.354   0.0000   0.0000   39.304   14.354  ?   ?    56.964   11.390 0.000000 11.39012 
1 1 1  -24   20    3 o   30.316   10.177   10.122   8.3434   21.909   14.882   4.7184   10.076   43.090   13.529   27.196   10.809 15.89405 17.31656 
1 1 1  -24   20    4 o   50.540   9.0625   30.628   10.114   30.162   16.078   30.933   13.011   49.572   13.695   50.309   11.529 -0.7373924 17.90150 
1 1 1  -24   20    5 o   70.660   9.1982   59.217   14.546   61.928   19.999   56.171   21.196   71.281   12.705   67.376   14.173 3.904488 19.03371 
1 1 1  -24   20    6 o  171.689   8.1911  343.999   32.146  320.382   46.712  365.246   44.306  163.728   12.541  175.655   11.059 -11.92763 16.72040 
1 1 1  -24   20    7 o  111.763   8.0864  146.306   20.578  156.292   29.497  136.837   28.722  114.361   11.403  106.727   11.944 7.634224 16.51342 
1 1 1  -24   20    8 o   65.169   9.8110   51.015   14.203   61.921   21.993   43.212   18.602   70.457   14.109   58.692   14.019 11.76569 19.88954 
1 1 1  -24   20    9 o   95.711   9.0975  108.547   19.721   84.936   31.115  124.401   25.497   81.204   17.248  101.740   11.113 -20.53646 20.51754 
1 1 1  -24   20   10 f   64.268   10.553   50.217   15.008   28.332   25.854   61.339   18.431   49.593   17.836   70.726   11.782 -21.13305 21.37654 
1 1 1  -24   20   11 o  114.961   8.8066  156.464   23.032  169.575   36.320  147.646   29.788  117.119   13.792  110.185   11.986 6.934250 18.27221 
1 1 1  -24   20   12 o   70.633   10.559   60.650   16.574   55.650   27.601   63.469   20.727   64.802   17.959   71.234   13.178 -6.432053 22.27509 
1 1 1  -24   20   13 o   93.666   9.0583  104.675   19.208  110.914   31.950  101.144   24.037   93.148   15.507   90.835   11.823 2.313202 19.50031 
1 1 1  -24   20   14 o   37.708   12.104   17.187   11.857   30.041   19.469   9.6077   14.950   48.591   15.501   33.778   13.246 14.81285 20.39012 
1 1 1  -24   20   15 o   55.238   11.325   38.238   13.859   32.508   22.630   41.676   17.531   50.267   16.758   56.832   13.632 -6.564457 21.60249 
1 1 1  -24   20   16 o   55.288   11.802   38.665   14.502   44.761   25.313   35.686   17.694   57.440   17.580   52.270   14.338 5.170677 22.68554 
1 1 1  -24   20   17 f   81.178   9.9565   80.267   18.141   55.234   30.365   94.161   22.622   62.802   19.261   87.135   11.614 -24.33268 22.49183 
1 1 1  -24   21    1 o   76.823   10.777   70.339   18.459   0.0000   0.0000   70.339   18.459  ?   ?    76.823   10.777 0.000000 10.77731 
1 1 1  -24   21    2 o   75.353   7.9823   66.611   13.579   73.143   20.631   61.618   18.038   77.977   11.919   71.598   11.369 6.379761 16.47181 
1 1 1  -24   21    3 f   61.599   8.5230   44.954   11.713   42.314   17.833   46.957   15.534   58.526   13.558   62.281   11.296 -3.754890 17.64698 
1 1 1  -24   21    4 o   49.728   9.8053   29.918   10.781   33.180   16.112   27.273   14.507   51.791   13.451   47.130   13.004 4.661514 18.70925 
1 1 1  -24   21    5 o  132.505   7.7773  204.881   23.521  219.802   35.447  193.144   31.439  135.875   11.488  127.572   10.853 8.302650 15.80349 
1 1 1  -24   21    6 o  171.447   8.1085  343.501   31.779  366.063   47.085  324.624   43.068  175.161   11.795  165.096   11.450 10.06578 16.43836 
1 1 1  -24   21    7 o   65.660   9.8661   51.816   14.392   49.322   22.121   53.646   18.951   62.309   15.540   65.813   13.022 -3.503433 20.27465 
1 1 1  -24   21    8 o  109.661   8.5726  141.769   21.380  148.042   32.879  137.174   28.142  110.008   13.308  106.601   11.708 3.406364 17.72513 
1 1 1  -24   21    9 o   61.684   11.034   46.577   15.030   60.393   23.605   37.155   19.493   68.765   15.362   54.046   15.135 14.71839 21.56511 
1 1 1  -24   21   10 o   67.114   10.787   54.903   16.034   52.473   26.461   56.312   20.156   63.217   17.608   66.919   13.603 -3.702187 22.25085 
1 1 1  -24   21   11 o  107.631   8.8857  137.440   21.729  137.470   34.595  137.421   27.925  104.616   14.841  106.362   11.643 -1.745712 18.86294 
1 1 1  -24   21   12 o  101.056   8.8948  121.516   20.396  132.004   33.474  115.323   25.723  102.308   14.693   97.103   11.797 5.205193 18.84327 
1 1 1  -24   21   13 o   55.526   11.851   38.714   14.625   39.201   27.411   38.521   17.292   54.845   18.446   54.749   13.788 0.9533310E-01 23.02954 
1 1 1  -24   21   14 o   67.848   10.726   56.696   16.130   97.075   26.196   32.038   20.470   87.658   13.466   49.827   15.895 37.83102 20.83221 
1 1 1  -24   21   15 o   43.819   12.573   24.378   13.288 -13.0747   22.347   44.865   16.527   30.058   13.878   59.380   12.535 -29.32226 18.70103 
1 1 1  -24   21   16 o   86.631   9.6334   90.880   18.808   94.328   30.230   88.703   24.025   84.457   16.203   83.870   12.909 0.5868073 20.71623 
1 1 1  -24   22    1 o   96.330   7.6920  108.326   16.845  113.895   26.134  104.367   22.033   97.594   11.929   93.835   10.418 3.759026 15.83751 
1 1 1  -24   22    2 o  145.931   7.5489  247.822   25.168  250.664   37.971  245.595   33.613  145.352   11.489  144.376   10.222 0.9762115 15.37791 
1 1 1  -24   22    3 o   39.961   10.260   19.460   9.4464   59.787   14.119 -13.2182   12.710   71.050   8.8607   21.407   10.074 49.64309 13.41620 
1 1 1  -24   22    4 o  121.541   7.7124  172.520   21.378  166.982   32.498  176.745   28.384  117.950   12.194  122.181   10.228 -4.231270 15.91561 
1 1 1  -24   22    5 o   58.354   9.3617   40.888   12.100   37.755   17.722   43.624   16.561   54.907   14.029   59.404   12.555 -4.497265 18.82672 
1 1 1  -24   22    6 o   77.387   9.0500   71.167   15.752   69.528   28.290   71.904   18.964   73.496   17.112   77.148   11.037 -3.651268 20.36241 
1 1 1  -24   22    7 f   29.950   11.140   8.4968   10.215  -8.5355   20.235   14.322   11.834   30.269   13.678   35.619   12.119 -5.349644 18.27430 
1 1 1  -24   22    8 o   67.669   9.7071   55.122   14.628   67.569   24.673   48.376   18.164   72.848   15.263   62.153   13.159 10.69562 20.15270 
1 1 1  -24   22    9 o   64.140   9.2556   49.465   13.216   46.972   21.927   50.889   16.563   60.349   15.701   64.249   11.675 -3.899700 19.56629 
1 1 1  -24   22   10 o   75.171   9.3951   67.773   15.838   60.336   27.965   71.284   19.216   67.515   17.813   76.396   11.314 -8.880928 21.10268 
1 1 1  -24   22   11 o   33.612   12.211   11.790   12.155 -20.4113   21.575   26.763   14.712   27.755   13.081   46.114   13.229 -18.35859 18.60430 
1 1 1  -24   22   12 o   65.130   17.864   57.226   27.469   57.226   27.469   0.0000   0.0000   65.130   17.864  ?   ?  0.000000 17.86381 
1 1 1  -24   22   13 o  142.529   8.5971  241.537   27.959  202.596   44.303  267.313   36.044  125.337   15.767  148.562   10.654 -23.22557 19.02911 
1 1 1  -24   22   14 o   21.134   9.6804  -6.4459   10.576 -15.2037   19.253  -2.6607   12.657   26.949   12.591   25.157   11.129 1.791956 16.80375 
1 1 1  -24   22   15 o   63.964   10.967   50.765   15.503   29.108   25.793   63.015   19.399   48.828   17.780   70.734   12.416 -21.90560 21.68605 
1 1 1  -24   23    1 o  104.225   9.8405  128.372   23.234   0.0000   0.0000  128.372   23.234  ?   ?   104.225   9.8405 0.000000 9.840508 
1 1 1  -24   23    2 o   64.244   8.5283   48.949   12.250   82.903   18.006   19.688   16.715   83.599   9.5674   41.863   14.399 41.73523 17.28797 
1 1 1  -24   23    3 o  159.176   7.7829  295.751   28.314  275.063   42.381  312.430   38.052  151.456   12.312  162.545   10.264 -11.08911 16.02966 
1 1 1  -24   23    4 o   78.164   8.1782   72.086   14.438   84.743   21.396   61.505   19.563   83.759   11.442   70.779   12.514 12.97998 16.95637 
1 1 1  -24   23    5 o   62.287   9.7754   46.749   13.499   44.505   25.421   47.630   15.931   58.920   17.528   62.322   11.577 -3.401226 21.00618 
1 1 1  -24   23    6 o   39.219   11.863   18.660   11.572   54.599   23.602   7.2841   13.278   65.201   15.929   31.455   12.438 33.74614 20.20957 
1 1 1  -24   23    7 o  148.357   8.2434  258.836   27.925  257.949   44.201  259.425   36.026  145.124   13.439  147.237   10.747 -2.113068 17.20765 
1 1 1  -24   23    8 o   56.803   10.209   39.372   12.805   18.356   22.427   49.536   15.597   43.025   16.396   63.569   11.107 -20.54374 19.80428 
1 1 1  -24   23    9 o  115.997   13.518  166.305   35.273  166.305   35.273   0.0000   0.0000  115.997   13.518  ?   ?  0.000000 13.51785 
1 1 1  -24   23   10 o   23.097   10.046  -1.0460   9.9289   26.605   20.833  -9.1721   11.294   46.864   16.077   20.991   9.7518 25.87322 18.80345 
1 1 1  -24   23   11 o   65.238   17.813   57.408   27.385   57.408   27.385   0.0000   0.0000   65.238   17.813  ?   ?  0.000000 17.81347 
1 1 1  -24   23   12 o  130.490   8.4636  202.349   25.182  227.797   40.857  186.760   31.977  135.039   13.374  123.569   11.417 11.47002 17.58435 
1 1 1  -24   23   13 o   43.409   11.420   23.757   11.515 -11.3904   23.627   34.706   13.187   31.542   14.455   52.571   11.280 -21.02870 18.33572 
1 1 1  -24   23   14 o   41.839   12.072   22.039   12.218   45.070   23.828   13.823   14.232   57.928   16.901   35.943   13.188 21.98523 21.43797 
1 1 1  -24   24    1 o   65.016   11.361   51.400   16.317   0.0000   0.0000   51.400   16.317  ?   ?    65.016   11.361 0.000000 11.36082 
1 1 1  -24   24    2 o  191.916   10.981  437.700   48.110   0.0000   0.0000  437.700   48.110  ?   ?   191.916   10.981 0.000000 10.98107 
1 1 1  -24   24    3 o   56.420   11.941   39.322   14.963   0.0000   0.0000   39.322   14.963  ?   ?    56.420   11.941 0.000000 11.94135 
1 1 1  -24   24    4 o   87.789   8.2133   90.945   16.337   70.988   26.530  103.136   20.736   74.544   16.003   92.965   9.8809 -18.42168 18.80771 
1 1 1  -24   24    5 o   97.992   8.3470  113.351   18.573  119.648   30.787  109.748   23.287   98.212   14.076   95.480   10.830 2.731659 17.76052 
1 1 1  -24   24    6 o  122.104   8.0837  175.444   22.500  191.577   35.963  165.066   28.843  125.324   12.693  117.211   10.858 8.112778 16.70298 
1 1 1  -24   24    7 o   39.906   11.547   19.580   11.164   13.826   20.384   22.045   13.343   39.658   15.492   42.312   12.726 -2.654247 20.04884 
1 1 1  -24   24    8 o   63.002   9.5066   47.967   13.303   36.307   21.805   54.881   16.790   53.214   16.322   66.798   11.372 -13.58374 19.89300 
1 1 1  -24   24    9 o   44.847   11.418   25.166   11.768   32.428   21.270   21.963   14.127   50.506   16.212   42.194   13.171 8.311832 20.88805 
1 1 1  -24   24   10 o   52.174   10.894   33.889   12.608   30.800   22.614   35.282   15.188   49.476   16.754   52.674   12.722 -3.198128 21.03713 
1 1 1  -24   24   11 o   28.075   10.638   7.2363   9.4084   20.581   21.496   4.0739   10.464   43.207   16.143   26.699   10.872 16.50830 19.46265 
1 1 1  -24   24   12 o   60.516   18.034   49.864   26.892   49.864   26.892   0.0000   0.0000   60.516   18.034  ?   ?  0.000000 18.03435 
1 1 1  -24   25    2 o   78.417   11.111   74.459   19.415   0.0000   0.0000   74.459   19.415  ?   ?    78.417   11.111 0.000000 11.11106 
1 1 1  -24   25    4 o   77.487   10.643   72.631   18.406   0.0000   0.0000   72.631   18.406  ?   ?    77.487   10.643 0.000000 10.64269 
1 1 1  -24   25    5 o   51.021   12.074   32.514   13.901   0.0000   0.0000   32.514   13.901  ?   ?    51.021   12.074 0.000000 12.07412 
1 1 1  -24   25    6 o   44.619   10.765   24.675   10.883   22.359   20.977   25.529   12.731   44.566   16.062   45.215   12.060 -0.6491203 20.08537 
1 1 1  -24   25    7 o   62.282   9.5814   46.971   13.242   73.111   23.810   35.263   15.934   76.000   14.188   52.738   13.209 23.26134 19.38512 
1 1 1  -24   25    8 o   69.544   9.1294   58.225   14.203   69.601   23.695   51.846   17.745   73.724   14.537   64.270   12.494 9.453583 19.16807 
1 1 1  -24   25    9 o   69.593   9.3635   58.561   14.560   51.412   24.955   62.250   17.927   61.989   17.037   70.943   11.410 -8.953648 20.50455 
1 1 1  -24   25   10 o   66.121   9.5387   53.142   14.041   38.176   24.156   60.778   17.255   53.814   17.277   70.133   11.102 -16.31935 20.53647 
1 1 1  -24   25   11 o   68.242   9.7926   56.731   14.881   65.357   27.643   53.211   17.658   69.506   17.392   64.995   12.302 4.511032 21.30321 
1 1 1  -24   26    1 o   78.714   8.4850   73.469   15.069   53.823   22.957   88.345   19.976   64.788   15.637   85.737   10.374 -20.94930 18.76495 
1 1 1  -24   26    2 f   23.966   10.055   1.4625   9.3211 -22.9577   16.161   13.635   11.410   22.255   10.715   34.801   11.899 -12.54606 16.01269 
1 1 1  -24   26    5 o   86.549   10.557   90.587   20.513   0.0000   0.0000   90.587   20.513  ?   ?    86.549   10.557 0.000000 10.55670 
1 1 1  -24   26    6 o   38.162   12.486   17.373   12.582   0.0000   0.0000   17.373   12.582  ?   ?    38.162   12.486 0.000000 12.48643 
1 1 1  -24   26    7 o   77.263   8.8514   71.543   15.395   59.090   26.669   77.766   18.854   66.419   17.334   79.894   10.552 -13.47570 20.29303 
1 1 1  -24   26    8 f   23.737   11.257 -17.7080   16.451 -17.7080   16.451   0.0000   0.0000   23.737   11.257  ?   ?  0.000000 11.25726 
1 1 1  -24   26    9 o   21.246   9.1353  -0.1172   8.0241 -24.5819   17.484   6.4105   9.0314   22.974   11.083   27.095   10.385 -4.120867 15.18809 
1 1 1  -24   26   10 o   30.229   10.650   9.9672   9.1730   13.566   19.497   8.9440   10.396   38.552   15.125   30.160   11.234 8.391312 18.84043 
1 1 1  -24   27    1 o   63.542   10.130   48.988   14.261   12.484   22.327   74.145   18.535   40.078   16.037   78.279   10.601 -38.20102 19.22374 
1 1 1  -24   27    2 f   30.303   11.664   7.8415   11.426  -0.6947   19.675   12.185   14.035   32.530   14.145   35.080   13.056 -2.550011 19.24986 
1 1 1  -24   27    3 o   29.007   11.482   6.1366   11.326   4.2043   19.475   7.1242   13.922   34.376   14.485   31.728   12.674 2.647331 19.24701 
1 1 1  -24   27    4 o   84.988   10.917   87.862   20.780   0.0000   0.0000   87.862   20.780  ?   ?    84.988   10.917 0.000000 10.91728 
1 1 1  -24   27    5 o   46.111   12.963   26.896   14.270   0.0000   0.0000   26.896   14.270  ?   ?    46.111   12.963 0.000000 12.96267 
1 1 1  -24   27    6 o   46.540   13.682   27.542   15.565   0.0000   0.0000   27.542   15.565  ?   ?    46.540   13.682 0.000000 13.68237 
1 1 1  -24   27    7 o   49.688   13.064   31.605   15.075   0.0000   0.0000   31.605   15.075  ?   ?    49.688   13.064 0.000000 13.06367 
1 1 1  -24   27    8 o   42.565   13.649   22.510   15.080   0.0000   0.0000   22.510   15.080  ?   ?    42.565   13.649 0.000000 13.64947 
1 1 1  -24   28    1 o   85.401   7.9534   86.279   15.392   80.854   24.262   89.933   19.912   80.310   13.667   86.344   10.260 -6.034470 17.08987 
1 1 1  -24   28    2 o   60.110   9.7668   43.939   12.997   50.168   21.753   40.480   16.208   62.186   15.352   56.621   12.790 5.564716 19.98180 
1 1 1  -24   28    3 o   95.751   8.2968  108.867   18.032  120.479   28.629  101.230   23.216   98.413   13.008   90.940   11.385 7.473106 17.28671 
1 1 1  -24   28    4 o   61.133   10.081   45.758   13.637   47.402   21.754   44.694   17.502   60.047   15.648   59.188   13.232 0.8585434 20.49216 
1 1 1  -24   28    5 o   30.194   11.231   8.9803   10.382   34.106   20.232  -0.0011   12.096   51.220   15.725   25.929   11.183 25.29164 19.29575 
1 1 1  -24   28    6 o   67.292   12.619   57.164   18.751   0.0000   0.0000   57.164   18.751  ?   ?    67.292   12.619 0.000000 12.61863 
1 1 1  -24   29    1 o   71.208   8.4382   60.640   13.507   56.880   23.891   62.406   16.376   65.755   16.003   71.562   10.276 -5.807739 19.01821 
1 1 1  -24   29    2 o   32.921   10.347   12.982   8.7031   13.316   13.092   12.719   11.649   35.112   12.684   33.930   11.998 1.182178 17.45961 
1 1 1  -24   29    3 o   71.232   8.3379   60.742   13.358   66.174   21.344   57.245   17.127   72.161   13.396   67.910   11.405 4.250931 17.59320 
1 1 1  -24   29    4 o   23.845   10.006   1.6681   9.2326   7.5103   19.604   0.0029   10.466   35.610   14.732   24.203   10.420 11.40680 18.04450 
1 1 1  -24   29    5 o   83.076   8.3341   82.397   15.658   64.712   28.266   90.227   18.807   68.969   17.768   86.397   9.6608 -17.42814 20.22460 
1 1 1  -24   30    1 f   45.638   16.644   24.421   22.614   24.421   22.614   0.0000   0.0000   45.638   16.644  ?   ?  0.000000 16.64384 
1 1 1  -24   30    2 o   43.220   10.195   23.294   9.9368   24.450   16.058   22.577   12.650   44.124   14.078   42.335   12.304 1.788902 18.69704 
1 1 1  -24   30    3 o   22.027   9.0137   2.3725   7.2351   29.148   12.437 -11.3253   8.8953   48.072   11.450   17.045   8.1381 31.02713 14.04722 
1 1 1  -24   31    1 o   35.623   15.315   3.1559   22.546   3.1559   22.546   0.0000   0.0000   35.623   15.315  ?   ?  0.000000 15.31485 
1 1 1  -23  -47    1 o   22.332   11.433   47.570   36.602   0.0000   0.0000   47.570   36.602  ?   ?    22.332   11.433 0.000000 11.43290 
1 1 1  -23  -47    2 f   18.794   9.6768 -16.1004   30.839   0.0000   0.0000 -16.1004   30.839  ?   ?    18.794   9.6768 0.000000 9.676790 
1 1 1  -23  -46    1 o   21.752   9.7497   10.335   10.049   0.0000   0.0000   10.335   10.049  ?   ?    21.752   9.7497 0.000000 9.749720 
1 1 1  -23  -46    2 o   19.520   10.065 -21.4504   35.105   0.0000   0.0000 -21.4504   35.105  ?   ?    19.520   10.065 0.000000 10.06531 
1 1 1  -23  -46    3 o   20.058   10.304  -2.4220   32.595   0.0000   0.0000  -2.4220   32.595  ?   ?    20.058   10.304 0.000000 10.30427 
1 1 1  -23  -46    4 o   19.508   10.035  -8.6168   32.167   0.0000   0.0000  -8.6168   32.167  ?   ?    19.508   10.035 0.000000 10.03500 
1 1 1  -23  -45    1 o   16.981   8.1965  -3.5899   9.6002   0.0000   0.0000  -3.5899   9.6002  ?   ?    16.981   8.1965 0.000000 8.196527 
1 1 1  -23  -45    2 o   19.395   9.2810   1.7767   11.711   0.0000   0.0000   1.7767   11.711  ?   ?    19.395   9.2810 0.000000 9.281047 
1 1 1  -23  -45    3 o   26.468   13.380   81.626   39.408   0.0000   0.0000   81.626   39.408  ?   ?    26.468   13.380 0.000000 13.37992 
1 1 1  -23  -45    4 o   21.928   11.199   15.415   33.176   0.0000   0.0000   15.415   33.176  ?   ?    21.928   11.199 0.000000 11.19866 
1 1 1  -23  -45    5 o   19.558   10.053 -16.8883   31.530   0.0000   0.0000 -16.8883   31.530  ?   ?    19.558   10.053 0.000000 10.05296 
1 1 1  -23  -44    1 f   27.155   11.662   16.689   13.047   0.0000   0.0000   16.689   13.047  ?   ?    27.155   11.662 0.000000 11.66193 
1 1 1  -23  -44    2 o   17.792   8.6748  -6.7873   11.485   0.0000   0.0000  -6.7873   11.485  ?   ?    17.792   8.6748 0.000000 8.674815 
1 1 1  -23  -44    3 o   23.606   10.325   10.495   10.614   0.0000   0.0000   10.495   10.614  ?   ?    23.606   10.325 0.000000 10.32486 
1 1 1  -23  -44    4 o   25.074   11.159   15.486   12.917   0.0000   0.0000   15.486   12.917  ?   ?    25.074   11.159 0.000000 11.15852 
1 1 1  -23  -44    5 o   17.653   9.0921 -59.3021   27.485   0.0000   0.0000 -59.3021   27.485  ?   ?    17.653   9.0921 0.000000 9.092135 
1 1 1  -23  -44    6 o   22.062   11.259   9.3957   33.064   0.0000   0.0000   9.3957   33.064  ?   ?    22.062   11.259 0.000000 11.25943 
1 1 1  -23  -43    1 o   17.915   8.7218  -8.8725   11.488   0.0000   0.0000  -8.8725   11.488  ?   ?    17.915   8.7218 0.000000 8.721831 
1 1 1  -23  -43    2 o   17.489   8.5401  -9.4895   11.252   0.0000   0.0000  -9.4895   11.252  ?   ?    17.489   8.5401 0.000000 8.540055 
1 1 1  -23  -43    3 o   20.955   9.5398   3.3162   10.071   0.0000   0.0000   3.3162   10.071  ?   ?    20.955   9.5398 0.000000 9.539837 
1 1 1  -23  -43    4 o   17.537   8.5850  -9.0578   11.583   0.0000   0.0000  -9.0578   11.583  ?   ?    17.537   8.5850 0.000000 8.585013 
1 1 1  -23  -43    5 o   16.414   8.1055 -11.6159   11.078   0.0000   0.0000 -11.6159   11.078  ?   ?    16.414   8.1055 0.000000 8.105494 
1 1 1  -23  -43    6 o   22.195   11.294 -11.4191   31.375   0.0000   0.0000 -11.4191   31.375  ?   ?    22.195   11.294 0.000000 11.29389 
1 1 1  -23  -43    7 o   22.304   11.353  -1.1537   31.892   0.0000   0.0000  -1.1537   31.892  ?   ?    22.304   11.353 0.000000 11.35306 
1 1 1  -23  -43    8 o   22.729   11.549   12.923   31.929   0.0000   0.0000   12.923   31.929  ?   ?    22.729   11.549 0.000000 11.54858 
1 1 1  -23  -42    1 o   13.793   6.9689 -27.0845   10.606   0.0000   0.0000 -27.0845   10.606  ?   ?    13.793   6.9689 0.000000 6.968869 
1 1 1  -23  -42    2 o   28.287   11.970   15.032   13.393   0.0000   0.0000   15.032   13.393  ?   ?    28.287   11.970 0.000000 11.97032 
1 1 1  -23  -42    3 o   19.874   9.2040  -0.1323   9.9399   0.0000   0.0000  -0.1323   9.9399  ?   ?    19.874   9.2040 0.000000 9.203974 
1 1 1  -23  -42    4 o   25.408   12.712  -1.0628   31.065   0.0000   0.0000  -1.0628   31.065  ?   ?    25.408   12.712 0.000000 12.71223 
1 1 1  -23  -42    5 o   30.263   12.420   20.803   13.786   0.0000   0.0000   20.803   13.786  ?   ?    30.263   12.420 0.000000 12.41955 
1 1 1  -23  -42    6 o   15.703   7.6497  -8.5909   8.8774   0.0000   0.0000  -8.5909   8.8774  ?   ?    15.703   7.6497 0.000000 7.649652 
1 1 1  -23  -42    7 o   16.623   8.5568 -75.7573   23.882   0.0000   0.0000 -75.7573   23.882  ?   ?    16.623   8.5568 0.000000 8.556772 
1 1 1  -23  -42    8 o   21.053   10.716 -24.9698   28.386   0.0000   0.0000 -24.9698   28.386  ?   ?    21.053   10.716 0.000000 10.71588 
1 1 1  -23  -42    9 o   23.359   11.823   8.0960   31.364   0.0000   0.0000   8.0960   31.364  ?   ?    23.359   11.823 0.000000 11.82277 
1 1 1  -23  -41    1 o   30.090   11.577   15.029   11.252   0.0000   0.0000   15.029   11.252  ?   ?    30.090   11.577 0.000000 11.57702 
1 1 1  -23  -41    2 o   58.393   13.011   60.516   16.972   0.0000   0.0000   60.516   16.972  ?   ?    58.393   13.011 0.000000 13.01129 
1 1 1  -23  -41    3 o   22.040   10.377  -1.6961   13.520   0.0000   0.0000  -1.6961   13.520  ?   ?    22.040   10.377 0.000000 10.37744 
1 1 1  -23  -41    4 o   30.886   12.412   18.806   13.435   0.0000   0.0000   18.806   13.435  ?   ?    30.886   12.412 0.000000 12.41186 
1 1 1  -23  -41    5 o   42.964   12.426   35.172   12.931   0.0000   0.0000   35.172   12.931  ?   ?    42.964   12.426 0.000000 12.42598 
1 1 1  -23  -41    6 o   20.750   9.4892   1.6669   10.109   0.0000   0.0000   1.6669   10.109  ?   ?    20.750   9.4892 0.000000 9.489222 
1 1 1  -23  -41    7 o   18.859   8.8333  -1.6779   9.5757   0.0000   0.0000  -1.6779   9.5757  ?   ?    18.859   8.8333 0.000000 8.833332 
1 1 1  -23  -41    8 o   25.060   12.526   1.0970   29.831   0.0000   0.0000   1.0970   29.831  ?   ?    25.060   12.526 0.000000 12.52597 
1 1 1  -23  -41    9 o   21.714   11.023 -25.7205   28.632   0.0000   0.0000 -25.7205   28.632  ?   ?    21.714   11.023 0.000000 11.02330 
1 1 1  -23  -41   10 o   28.224   14.004   44.475   34.560   0.0000   0.0000   44.475   34.560  ?   ?    28.224   14.004 0.000000 14.00434 
1 1 1  -23  -40    1 o   35.249   13.727   22.348   15.964   0.0000   0.0000   22.348   15.964  ?   ?    35.249   13.727 0.000000 13.72738 
1 1 1  -23  -40    2 o   44.477   14.250   37.587   16.440   0.0000   0.0000   37.587   16.440  ?   ?    44.477   14.250 0.000000 14.25022 
1 1 1  -23  -40    3 o   40.489   14.845   34.677   18.027   0.0000   0.0000   34.677   18.027  ?   ?    40.489   14.845 0.000000 14.84538 
1 1 1  -23  -40    4 o   25.985   11.047   8.4297   11.496   0.0000   0.0000   8.4297   11.496  ?   ?    25.985   11.047 0.000000 11.04690 
1 1 1  -23  -40    5 o   23.867   9.9024   6.9034   8.8928   0.0000   0.0000   6.9034   8.8928  ?   ?    23.867   9.9024 0.000000 9.902358 
1 1 1  -23  -40    6 o   15.354   7.3473  -6.3783   7.3391   0.0000   0.0000  -6.3783   7.3391  ?   ?    15.354   7.3473 0.000000 7.347263 
1 1 1  -23  -40    7 o   20.330   9.2710   0.7749   9.5620   0.0000   0.0000   0.7749   9.5620  ?   ?    20.330   9.2710 0.000000 9.271049 
1 1 1  -23  -40    8 o   14.901   7.3311 -12.2202   8.7844   0.0000   0.0000 -12.2202   8.7844  ?   ?    14.901   7.3311 0.000000 7.331060 
1 1 1  -23  -40    9 o   27.082   13.444   10.817   31.995   0.0000   0.0000   10.817   31.995  ?   ?    27.082   13.444 0.000000 13.44401 
1 1 1  -23  -40   11 o   29.446   14.507   43.922   34.783   0.0000   0.0000   43.922   34.783  ?   ?    29.446   14.507 0.000000 14.50669 
1 1 1  -23  -39    1 o   29.145   12.462   8.9699   14.781   0.0000   0.0000   8.9699   14.781  ?   ?    29.145   12.462 0.000000 12.46244 
1 1 1  -23  -39    2 o   35.354   13.570   20.639   15.434   0.0000   0.0000   20.639   15.434  ?   ?    35.354   13.570 0.000000 13.57000 
1 1 1  -23  -39    3 o   25.211   11.073   4.1642   12.321   0.0000   0.0000   4.1642   12.321  ?   ?    25.211   11.073 0.000000 11.07266 
1 1 1  -23  -39    4 o   30.237   12.478   13.305   14.016   0.0000   0.0000   13.305   14.016  ?   ?    30.237   12.478 0.000000 12.47770 
1 1 1  -23  -39    5 o   18.010   8.5850  -7.5496   9.8179   0.0000   0.0000  -7.5496   9.8179  ?   ?    18.010   8.5850 0.000000 8.585026 
1 1 1  -23  -39    6 o   27.623   11.186   10.967   11.004   0.0000   0.0000   10.967   11.004  ?   ?    27.623   11.186 0.000000 11.18577 
1 1 1  -23  -39    7 f   34.581   12.291   21.639   12.240   0.0000   0.0000   21.639   12.240  ?   ?    34.581   12.291 0.000000 12.29115 
1 1 1  -23  -39    8 o   23.890   10.445   5.8630   10.854   0.0000   0.0000   5.8630   10.854  ?   ?    23.890   10.445 0.000000 10.44517 
1 1 1  -23  -39   10 o   22.027   9.8649   3.8111   10.264   0.0000   0.0000   3.8111   10.264  ?   ?    22.027   9.8649 0.000000 9.864861 
1 1 1  -23  -39   11 o   23.309   11.754 -21.8153   29.339   0.0000   0.0000 -21.8153   29.339  ?   ?    23.309   11.754 0.000000 11.75410 
1 1 1  -23  -39   12 o   29.247   14.386   32.307   33.767   0.0000   0.0000   32.307   33.767  ?   ?    29.247   14.386 0.000000 14.38601 
1 1 1  -23  -38    1 o   71.735   22.055  117.085   39.782   0.0000   0.0000  117.085   39.782  ?   ?    71.735   22.055 0.000000 22.05463 
1 1 1  -23  -38    2 o   19.068   9.1066 -10.4383   11.156   0.0000   0.0000 -10.4383   11.156  ?   ?    19.068   9.1066 0.000000 9.106649 
1 1 1  -23  -38    3 o   68.342   10.808   66.005   16.370   0.0000   0.0000   66.005   16.370  ?   ?    68.342   10.808 0.000000 10.80763 
1 1 1  -23  -38    4 o   45.992   12.914   33.806   14.172   0.0000   0.0000   33.806   14.172  ?   ?    45.992   12.914 0.000000 12.91419 
1 1 1  -23  -38    5 o   32.012   12.238   15.324   12.520   0.0000   0.0000   15.324   12.520  ?   ?    32.012   12.238 0.000000 12.23832 
1 1 1  -23  -38    6 o   21.366   10.056  -5.8485   12.675   0.0000   0.0000  -5.8485   12.675  ?   ?    21.366   10.056 0.000000 10.05649 
1 1 1  -23  -38    7 o   45.590   13.156   36.004   14.509   0.0000   0.0000   36.004   14.509  ?   ?    45.590   13.156 0.000000 13.15553 
1 1 1  -23  -38    8 o   47.139   11.991   36.583   12.986   0.0000   0.0000   36.583   12.986  ?   ?    47.139   11.991 0.000000 11.99067 
1 1 1  -23  -38    9 o   46.848   12.338   37.786   13.432   0.0000   0.0000   37.786   13.432  ?   ?    46.848   12.338 0.000000 12.33830 
1 1 1  -23  -38   10 f   25.005   10.183   8.5554   9.1795   0.0000   0.0000   8.5554   9.1795  ?   ?    25.005   10.183 0.000000 10.18299 
1 1 1  -23  -38   11 o   22.931   10.098   4.9516   10.311   0.0000   0.0000   4.9516   10.311  ?   ?    22.931   10.098 0.000000 10.09826 
1 1 1  -23  -38   12 o   28.956   14.236   18.358   32.937   0.0000   0.0000   18.358   32.937  ?   ?    28.956   14.236 0.000000 14.23624 
1 1 1  -23  -38   13 o   30.443   14.860   34.218   33.979   0.0000   0.0000   34.218   33.979  ?   ?    30.443   14.860 0.000000 14.86036 
1 1 1  -23  -37    1 o   26.459   12.905 -27.8499   25.466   0.0000   0.0000 -27.8499   25.466  ?   ?    26.459   12.905 0.000000 12.90452 
1 1 1  -23  -37    2 o   49.685   19.509   49.840   32.464   0.0000   0.0000   49.840   32.464  ?   ?    49.685   19.509 0.000000 19.50938 
1 1 1  -23  -37    3 o   33.720   12.619   15.590   13.145   0.0000   0.0000   15.590   13.145  ?   ?    33.720   12.619 0.000000 12.61857 
1 1 1  -23  -37    4 o   36.415   12.925   19.766   13.530   0.0000   0.0000   19.766   13.530  ?   ?    36.415   12.925 0.000000 12.92476 
1 1 1  -23  -37    5 o   34.518   11.874   17.475   11.366   0.0000   0.0000   17.475   11.366  ?   ?    34.518   11.874 0.000000 11.87366 
1 1 1  -23  -37    6 o   28.784   12.271   8.2581   14.253   0.0000   0.0000   8.2581   14.253  ?   ?    28.784   12.271 0.000000 12.27101 
1 1 1  -23  -37    7 o   31.365   12.152   14.159   12.460   0.0000   0.0000   14.159   12.460  ?   ?    31.365   12.152 0.000000 12.15170 
1 1 1  -23  -37    8 o   34.528   12.851   19.550   13.596   0.0000   0.0000   19.550   13.596  ?   ?    34.528   12.851 0.000000 12.85055 
1 1 1  -23  -37    9 o   21.345   9.5149   0.9376   9.4314   0.0000   0.0000   0.9376   9.4314  ?   ?    21.345   9.5149 0.000000 9.514869 
1 1 1  -23  -37   10 o   30.167   11.652   14.414   11.429   0.0000   0.0000   14.414   11.429  ?   ?    30.167   11.652 0.000000 11.65174 
1 1 1  -23  -37   11 o   13.478   6.6673 -13.8037   7.6117   0.0000   0.0000 -13.8037   7.6117  ?   ?    13.478   6.6673 0.000000 6.667289 
1 1 1  -23  -37   12 o   20.459   9.4139  -0.6133   10.160   0.0000   0.0000  -0.6133   10.160  ?   ?    20.459   9.4139 0.000000 9.413919 
1 1 1  -23  -37   13 o   34.145   16.244   47.116   34.797   0.0000   0.0000   47.116   34.797  ?   ?    34.145   16.244 0.000000 16.24431 
1 1 1  -23  -37   14 o   29.300   14.037   19.719   26.949   0.0000   0.0000   19.719   26.949  ?   ?    29.300   14.037 0.000000 14.03669 
1 1 1  -23  -36    1 o   52.062   11.898   37.057   13.889   0.0000   0.0000   37.057   13.889  ?   ?    52.062   11.898 0.000000 11.89774 
1 1 1  -23  -36    2 o   50.578   19.542   45.683   32.159   0.0000   0.0000   45.683   32.159  ?   ?    50.578   19.542 0.000000 19.54207 
1 1 1  -23  -36    3 o   47.821   19.180   40.626   32.014   0.0000   0.0000   40.626   32.014  ?   ?    47.821   19.180 0.000000 19.17968 
1 1 1  -23  -36    4 o   30.612   12.269   10.150   13.091   0.0000   0.0000   10.150   13.091  ?   ?    30.612   12.269 0.000000 12.26917 
1 1 1  -23  -36    5 o   55.176   11.394   42.570   13.935   0.0000   0.0000   42.570   13.935  ?   ?    55.176   11.394 0.000000 11.39405 
1 1 1  -23  -36    6 o   38.058   13.800   22.119   15.515   0.0000   0.0000   22.119   15.515  ?   ?    38.058   13.800 0.000000 13.79988 
1 1 1  -23  -36    7 o   49.456   12.625   37.073   14.361   0.0000   0.0000   37.073   14.361  ?   ?    49.456   12.625 0.000000 12.62518 
1 1 1  -23  -36    8 o   16.698   8.2588 -21.1889   11.668   0.0000   0.0000 -21.1889   11.668  ?   ?    16.698   8.2588 0.000000 8.258791 
1 1 1  -23  -36    9 o   41.343   13.135   28.098   13.990   0.0000   0.0000   28.098   13.990  ?   ?    41.343   13.135 0.000000 13.13503 
1 1 1  -23  -36   10 o   30.877   11.613   14.172   11.164   0.0000   0.0000   14.172   11.164  ?   ?    30.877   11.613 0.000000 11.61305 
1 1 1  -23  -36   11 o   40.509   13.058   28.740   13.789   0.0000   0.0000   28.740   13.789  ?   ?    40.509   13.058 0.000000 13.05762 
1 1 1  -23  -36   12 o   25.931   10.883   8.1465   10.926   0.0000   0.0000   8.1465   10.926  ?   ?    25.931   10.883 0.000000 10.88318 
1 1 1  -23  -36   13 o   33.279   12.211   19.918   12.200   0.0000   0.0000   19.918   12.200  ?   ?    33.279   12.211 0.000000 12.21067 
1 1 1  -23  -36   14 o   36.861   17.170   56.369   35.370   0.0000   0.0000   56.369   35.370  ?   ?    36.861   17.170 0.000000 17.16964 
1 1 1  -23  -36   15 o   29.477   14.447   17.424   33.100   0.0000   0.0000   17.424   33.100  ?   ?    29.477   14.447 0.000000 14.44731 
1 1 1  -23  -35    1 o   60.525   10.987   47.527   14.683   0.0000   0.0000   47.527   14.683  ?   ?    60.525   10.987 0.000000 10.98670 
1 1 1  -23  -35    2 o   96.583   8.8112  115.719   19.294   0.0000   0.0000  115.719   19.294  ?   ?    96.583   8.8112 0.000000 8.811213 
1 1 1  -23  -35    3 o   32.688   15.281  -9.8249   28.425   0.0000   0.0000  -9.8249   28.425  ?   ?    32.688   15.281 0.000000 15.28078 
1 1 1  -23  -35    4 o   86.160   20.412  127.745   39.695   0.0000   0.0000  127.745   39.695  ?   ?    86.160   20.412 0.000000 20.41215 
1 1 1  -23  -35    5 o   23.052   10.742  -8.0584   13.869   0.0000   0.0000  -8.0584   13.869  ?   ?    23.052   10.742 0.000000 10.74216 
1 1 1  -23  -35    6 o   30.615   12.402   9.6527   13.533   0.0000   0.0000   9.6527   13.533  ?   ?    30.615   12.402 0.000000 12.40219 
1 1 1  -23  -35    7 o   44.390   13.152   29.491   14.335   0.0000   0.0000   29.491   14.335  ?   ?    44.390   13.152 0.000000 13.15200 
1 1 1  -23  -35    8 o   18.600   8.8428  -9.4828   10.276   0.0000   0.0000  -9.4828   10.276  ?   ?    18.600   8.8428 0.000000 8.842757 
1 1 1  -23  -35    9 o   40.000   13.900   25.715   15.592   0.0000   0.0000   25.715   15.592  ?   ?    40.000   13.900 0.000000 13.90010 
1 1 1  -23  -35   10 o   26.958   11.630   5.5980   13.089   0.0000   0.0000   5.5980   13.089  ?   ?    26.958   11.630 0.000000 11.62992 
1 1 1  -23  -35   11 o   52.818   12.998   44.544   15.629   0.0000   0.0000   44.544   15.629  ?   ?    52.818   12.998 0.000000 12.99772 
1 1 1  -23  -35   12 o   36.795   12.798   22.801   13.219   0.0000   0.0000   22.801   13.219  ?   ?    36.795   12.798 0.000000 12.79794 
1 1 1  -23  -35   13 o   30.971   14.918   7.1161   31.404   0.0000   0.0000   7.1161   31.404  ?   ?    30.971   14.918 0.000000 14.91826 
1 1 1  -23  -35   14 o   49.233   11.466   39.006   12.698   0.0000   0.0000   39.006   12.698  ?   ?    49.233   11.466 0.000000 11.46558 
1 1 1  -23  -35   15 o   39.911   17.583   57.136   31.290   0.0000   0.0000   57.136   31.290  ?   ?    39.911   17.583 0.000000 17.58300 
1 1 1  -23  -35   16 o   32.791   15.712   34.697   33.796   0.0000   0.0000   34.697   33.796  ?   ?    32.791   15.712 0.000000 15.71155 
1 1 1  -23  -34    1 o  103.953   8.5980  131.139   20.306   0.0000   0.0000  131.139   20.306  ?   ?   103.953   8.5980 0.000000 8.598020 
1 1 1  -23  -34    2 o   23.332   10.370  -2.2310   11.118   0.0000   0.0000  -2.2310   11.118  ?   ?    23.332   10.370 0.000000 10.36970 
1 1 1  -23  -34    3 o   55.656   10.568   39.786   12.991   0.0000   0.0000   39.786   12.991  ?   ?    55.656   10.568 0.000000 10.56818 
1 1 1  -23  -34    5 o   73.276   20.696   92.392   36.287   0.0000   0.0000   92.392   36.287  ?   ?    73.276   20.696 0.000000 20.69597 
1 1 1  -23  -34    6 o   70.719   11.100   66.070   17.403   0.0000   0.0000   66.070   17.403  ?   ?    70.719   11.100 0.000000 11.09985 
1 1 1  -23  -34    7 o   77.028   10.428   77.764   17.942   0.0000   0.0000   77.764   17.942  ?   ?    77.028   10.428 0.000000 10.42809 
1 1 1  -23  -34    8 o   64.556   11.525   57.124   16.430   0.0000   0.0000   57.124   16.430  ?   ?    64.556   11.525 0.000000 11.52461 
1 1 1  -23  -34    9 o   33.145   12.558   14.420   13.109   0.0000   0.0000   14.420   13.109  ?   ?    33.145   12.558 0.000000 12.55804 
1 1 1  -23  -34   10 o   26.659   11.272   5.3861   11.858   0.0000   0.0000   5.3861   11.858  ?   ?    26.659   11.272 0.000000 11.27168 
1 1 1  -23  -34   11 o   92.430   8.6558  111.686   18.127   0.0000   0.0000  111.686   18.127  ?   ?    92.430   8.6558 0.000000 8.655752 
1 1 1  -23  -34   12 o   70.112   10.267   68.610   16.013   0.0000   0.0000   68.610   16.013  ?   ?    70.112   10.267 0.000000 10.26731 
1 1 1  -23  -34   13 o   41.064   13.248   28.447   14.192   0.0000   0.0000   28.447   14.192  ?   ?    41.064   13.248 0.000000 13.24845 
1 1 1  -23  -34   14 o   23.610   10.545   2.1629   11.642   0.0000   0.0000   2.1629   11.642  ?   ?    23.610   10.545 0.000000 10.54462 
1 1 1  -23  -34   15 o   32.591   11.885   17.699   11.532   0.0000   0.0000   17.699   11.532  ?   ?    32.591   11.885 0.000000 11.88538 
1 1 1  -23  -34   16 o   34.257   16.236   33.738   34.118   0.0000   0.0000   33.738   34.118  ?   ?    34.257   16.236 0.000000 16.23601 
1 1 1  -23  -34   17 o   29.670   14.489   11.895   32.405   0.0000   0.0000   11.895   32.405  ?   ?    29.670   14.489 0.000000 14.48925 
1 1 1  -23  -33    1 o   68.413   9.5116   57.318   14.514   0.0000   0.0000   57.318   14.514  ?   ?    68.413   9.5116 0.000000 9.511575 
1 1 1  -23  -33    2 o   64.465   10.773   52.121   15.359   0.0000   0.0000   52.121   15.359  ?   ?    64.465   10.773 0.000000 10.77292 
1 1 1  -23  -33    3 o   63.928   12.394   52.967   17.508   0.0000   0.0000   52.967   17.508  ?   ?    63.928   12.394 0.000000 12.39446 
1 1 1  -23  -33    4 o   48.833   12.331   31.480   13.805   0.0000   0.0000   31.480   13.805  ?   ?    48.833   12.331 0.000000 12.33087 
1 1 1  -23  -33    5 o   70.233   21.014   80.731   36.456   0.0000   0.0000   80.731   36.456  ?   ?    70.233   21.014 0.000000 21.01402 
1 1 1  -23  -33    6 o   86.764   20.253  120.817   39.546   0.0000   0.0000  120.817   39.546  ?   ?    86.764   20.253 0.000000 20.25282 
1 1 1  -23  -33    7 o  108.936   8.6798  147.099   21.497   0.0000   0.0000  147.099   21.497  ?   ?   108.936   8.6798 0.000000 8.679799 
1 1 1  -23  -33    8 o   39.763   13.479   21.944   14.637   0.0000   0.0000   21.944   14.637  ?   ?    39.763   13.479 0.000000 13.47891 
1 1 1  -23  -33    9 o   25.610   11.248   0.8309   12.715   0.0000   0.0000   0.8309   12.715  ?   ?    25.610   11.248 0.000000 11.24806 
1 1 1  -23  -33   10 o   44.103   14.245   29.658   16.406   0.0000   0.0000   29.658   16.406  ?   ?    44.103   14.245 0.000000 14.24540 
1 1 1  -23  -33   11 o   84.573   11.539   99.246   21.789   0.0000   0.0000   99.246   21.789  ?   ?    84.573   11.539 0.000000 11.53905 
1 1 1  -23  -33   12 o   32.676   12.630   14.405   13.436   0.0000   0.0000   14.405   13.436  ?   ?    32.676   12.630 0.000000 12.62976 
1 1 1  -23  -33   13 o   52.037   12.817   41.677   15.188   0.0000   0.0000   41.677   15.188  ?   ?    52.037   12.817 0.000000 12.81710 
1 1 1  -23  -33   14 o   20.940   9.7971  -5.6007   11.725   0.0000   0.0000  -5.6007   11.725  ?   ?    20.940   9.7971 0.000000 9.797077 
1 1 1  -23  -33   15 o   34.093   16.093   17.121   32.893   0.0000   0.0000   17.121   32.893  ?   ?    34.093   16.093 0.000000 16.09333 
1 1 1  -23  -33   16 o   44.700   12.215   33.042   12.871   0.0000   0.0000   33.042   12.871  ?   ?    44.700   12.215 0.000000 12.21487 
1 1 1  -23  -33   17 o   34.271   16.236   30.750   34.048   0.0000   0.0000   30.750   34.048  ?   ?    34.271   16.236 0.000000 16.23585 
1 1 1  -23  -33   18 o   33.615   15.976   32.403   33.480   0.0000   0.0000   32.403   33.480  ?   ?    33.615   15.976 0.000000 15.97562 
1 1 1  -23  -32    1 o   43.970   11.981   24.469   12.404   0.0000   0.0000   24.469   12.404  ?   ?    43.970   11.981 0.000000 11.98143 
1 1 1  -23  -32    2 f   82.316   10.905   83.490   20.073   0.0000   0.0000   83.490   20.073  ?   ?    82.316   10.905 0.000000 10.90523 
1 1 1  -23  -32    3 o   74.782   9.4220   68.100   15.795   0.0000   0.0000   68.100   15.795  ?   ?    74.782   9.4220 0.000000 9.421995 
1 1 1  -23  -32    4 o   43.498   12.138   24.361   12.561   0.0000   0.0000   24.361   12.561  ?   ?    43.498   12.138 0.000000 12.13751 
1 1 1  -23  -32    5 o   51.197   12.268   34.166   14.209   0.0000   0.0000   34.166   14.209  ?   ?    51.197   12.268 0.000000 12.26755 
1 1 1  -23  -32    6 o  103.853   8.6427  131.145   20.390   0.0000   0.0000  131.145   20.390  ?   ?   103.853   8.6427 0.000000 8.642694 
1 1 1  -23  -32    7 o   61.350   20.749   61.493   34.682   0.0000   0.0000   61.493   34.682  ?   ?    61.350   20.749 0.000000 20.74885 
1 1 1  -23  -32    8 f  100.645   8.7548  125.074   19.998   0.0000   0.0000  125.074   19.998  ?   ?   100.645   8.7548 0.000000 8.754788 
1 1 1  -23  -32    9 o   45.531   13.115   28.962   14.432   0.0000   0.0000   28.962   14.432  ?   ?    45.531   13.115 0.000000 13.11501 
1 1 1  -23  -32   10 o   44.756   13.239   28.536   14.535   0.0000   0.0000   28.536   14.535  ?   ?    44.756   13.239 0.000000 13.23919 
1 1 1  -23  -32   11 o   61.339   12.182   52.328   16.526   0.0000   0.0000   52.328   16.526  ?   ?    61.339   12.182 0.000000 12.18231 
1 1 1  -23  -32   12 o   48.736   12.891   34.894   14.621   0.0000   0.0000   34.894   14.621  ?   ?    48.736   12.891 0.000000 12.89060 
1 1 1  -23  -32   13 o   33.565   15.723   0.9310   30.354   0.0000   0.0000   0.9310   30.354  ?   ?    33.565   15.723 0.000000 15.72320 
1 1 1  -23  -32   14 o   20.408   9.6627  -8.9288   12.027   0.0000   0.0000  -8.9288   12.027  ?   ?    20.408   9.6627 0.000000 9.662715 
1 1 1  -23  -32   15 o   81.984   10.029   93.080   18.457   0.0000   0.0000   93.080   18.457  ?   ?    81.984   10.029 0.000000 10.02900 
1 1 1  -23  -32   16 o   34.935   16.349   19.092   32.679   0.0000   0.0000   19.092   32.679  ?   ?    34.935   16.349 0.000000 16.34854 
1 1 1  -23  -32   17 o   41.508   11.488   27.337   11.302   0.0000   0.0000   27.337   11.302  ?   ?    41.508   11.488 0.000000 11.48756 
1 1 1  -23  -32   18 o   34.609   16.269   29.665   32.995   0.0000   0.0000   29.665   32.995  ?   ?    34.609   16.269 0.000000 16.26914 
1 1 1  -23  -32   19 o   22.332   11.273 -42.4578   27.374   0.0000   0.0000 -42.4578   27.374  ?   ?    22.332   11.273 0.000000 11.27275 
1 1 1  -23  -31    1 o   85.989   10.824   89.827   20.866   0.0000   0.0000   89.827   20.866  ?   ?    85.989   10.824 0.000000 10.82414 
1 1 1  -23  -31    2 o   56.669   10.052   39.370   12.581   0.0000   0.0000   39.370   12.581  ?   ?    56.669   10.052 0.000000 10.05199 
1 1 1  -23  -31    3 o   63.870   10.151   49.979   14.366   0.0000   0.0000   49.979   14.366  ?   ?    63.870   10.151 0.000000 10.15111 
1 1 1  -23  -31    4 o   36.128   12.717   14.884   13.076   0.0000   0.0000   14.884   13.076  ?   ?    36.128   12.717 0.000000 12.71665 
1 1 1  -23  -31    5 o   45.346   12.707   26.436   13.736   0.0000   0.0000   26.436   13.736  ?   ?    45.346   12.707 0.000000 12.70720 
1 1 1  -23  -31    6 o   30.261   11.607   8.6026   11.286   0.0000   0.0000   8.6026   11.286  ?   ?    30.261   11.607 0.000000 11.60687 
1 1 1  -23  -31    7 o  103.243   8.6458  129.033   20.275   0.0000   0.0000  129.033   20.275  ?   ?   103.243   8.6458 0.000000 8.645836 
1 1 1  -23  -31    8 o   45.604   18.758   23.294   31.540   0.0000   0.0000   23.294   31.540  ?   ?    45.604   18.758 0.000000 18.75793 
1 1 1  -23  -31    9 o   86.787   20.058  118.360   39.105   0.0000   0.0000  118.360   39.105  ?   ?    86.787   20.058 0.000000 20.05752 
1 1 1  -23  -31   10 o   23.866   10.701  -2.6870   12.118   0.0000   0.0000  -2.6870   12.118  ?   ?    23.866   10.701 0.000000 10.70099 
1 1 1  -23  -31   11 o   33.863   12.640   13.902   13.174   0.0000   0.0000   13.902   13.174  ?   ?    33.863   12.640 0.000000 12.64021 
1 1 1  -23  -31   13 o   38.134   12.880   20.788   13.364   0.0000   0.0000   20.788   13.364  ?   ?    38.134   12.880 0.000000 12.87972 
1 1 1  -23  -31   14 o   40.787   13.195   25.070   14.071   0.0000   0.0000   25.070   14.071  ?   ?    40.787   13.195 0.000000 13.19465 
1 1 1  -23  -31   15 o   46.031   19.198   46.677   33.676   0.0000   0.0000   46.677   33.676  ?   ?    46.031   19.198 0.000000 19.19783 
1 1 1  -23  -31   16 o   65.216   10.485   59.667   15.144   0.0000   0.0000   59.667   15.144  ?   ?    65.216   10.485 0.000000 10.48516 
1 1 1  -23  -31   17 o   53.899   21.104   87.360   37.895   0.0000   0.0000   87.360   37.895  ?   ?    53.899   21.104 0.000000 21.10361 
1 1 1  -23  -31   18 o   19.376   9.1441  -6.2314   10.606   0.0000   0.0000  -6.2314   10.606  ?   ?    19.376   9.1441 0.000000 9.144073 
1 1 1  -23  -31   19 o   31.245   15.015   10.603   31.373   0.0000   0.0000   10.603   31.373  ?   ?    31.245   15.015 0.000000 15.01455 
1 1 1  -23  -30    1 o   59.050   13.093   43.795   17.259   0.0000   0.0000   43.795   17.259  ?   ?    59.050   13.093 0.000000 13.09348 
1 1 1  -23  -30    2 o  101.618   10.369  124.057   23.817   0.0000   0.0000  124.057   23.817  ?   ?   101.618   10.369 0.000000 10.36897 
1 1 1  -23  -30    3 o   65.728   10.249   52.559   14.940   0.0000   0.0000   52.559   14.940  ?   ?    65.728   10.249 0.000000 10.24946 
1 1 1  -23  -30    4 o   49.132   10.983   30.081   12.059   0.0000   0.0000   30.081   12.059  ?   ?    49.132   10.983 0.000000 10.98258 
1 1 1  -23  -30    5 o   91.915   9.1302  101.359   18.984   0.0000   0.0000  101.359   18.984  ?   ?    91.915   9.1302 0.000000 9.130190 
1 1 1  -23  -30    6 o  106.578   8.5871  135.705   20.803   0.0000   0.0000  135.705   20.803  ?   ?   106.578   8.5871 0.000000 8.587086 
1 1 1  -23  -30    7 o   55.959   11.871   39.873   14.756   0.0000   0.0000   39.873   14.756  ?   ?    55.959   11.871 0.000000 11.87087 
1 1 1  -23  -30    8 o  101.492   8.6953  124.344   20.036   0.0000   0.0000  124.344   20.036  ?   ?   101.492   8.6953 0.000000 8.695337 
1 1 1  -23  -30    9 o   65.778   20.978   67.895   35.658   0.0000   0.0000   67.895   35.658  ?   ?    65.778   20.978 0.000000 20.97809 
1 1 1  -23  -30   10 o   51.471   12.194   35.105   14.167   0.0000   0.0000   35.105   14.167  ?   ?    51.471   12.194 0.000000 12.19444 
1 1 1  -23  -30   11 o   33.019   11.536   13.347   10.747   0.0000   0.0000   13.347   10.747  ?   ?    33.019   11.536 0.000000 11.53561 
1 1 1  -23  -30   12 o   32.225   12.689   10.835   13.768   0.0000   0.0000   10.835   13.768  ?   ?    32.225   12.689 0.000000 12.68933 
1 1 1  -23  -30   13 o   59.490   13.741   50.779   18.362   0.0000   0.0000   50.779   18.362  ?   ?    59.490   13.741 0.000000 13.74067 
1 1 1  -23  -30   14 o   29.274   11.853   8.3262   12.354   0.0000   0.0000   8.3262   12.354  ?   ?    29.274   11.853 0.000000 11.85309 
1 1 1  -23  -30   15 o   30.784   12.365   10.634   13.326   0.0000   0.0000   10.634   13.326  ?   ?    30.784   12.365 0.000000 12.36461 
1 1 1  -23  -30   16 o   40.858   12.311   24.898   12.480   0.0000   0.0000   24.898   12.480  ?   ?    40.858   12.311 0.000000 12.31142 
1 1 1  -23  -30   17 o   42.583   13.282   29.094   14.368   0.0000   0.0000   29.094   14.368  ?   ?    42.583   13.282 0.000000 13.28196 
1 1 1  -23  -30   18 o   29.432   12.053   10.987   12.950   0.0000   0.0000   10.987   12.950  ?   ?    29.432   12.053 0.000000 12.05340 
1 1 1  -23  -30   19 o   16.221   7.7843  -8.6508   8.3687   0.0000   0.0000  -8.6508   8.3687  ?   ?    16.221   7.7843 0.000000 7.784307 
1 1 1  -23  -30   20 o   32.766   15.585   17.009   31.997   0.0000   0.0000   17.009   31.997  ?   ?    32.766   15.585 0.000000 15.58527 
1 1 1  -23  -30   21 o   35.903   16.756   37.195   33.955   0.0000   0.0000   37.195   33.955  ?   ?    35.903   16.756 0.000000 16.75641 
1 1 1  -23  -29    1 o   52.185   11.895   33.740   13.913   0.0000   0.0000   33.740   13.913  ?   ?    52.185   11.895 0.000000 11.89528 
1 1 1  -23  -29    2 f  159.435   10.164  302.050   36.957   0.0000   0.0000  302.050   36.957  ?   ?   159.435   10.164 0.000000 10.16448 
1 1 1  -23  -29    3 o  180.102   10.358  386.354   42.587   0.0000   0.0000  386.354   42.587  ?   ?   180.102   10.358 0.000000 10.35839 
1 1 1  -23  -29    4 o   56.153   11.250   38.947   13.977   0.0000   0.0000   38.947   13.977  ?   ?    56.153   11.250 0.000000 11.25004 
1 1 1  -23  -29    5 o   37.832   11.600   17.390   11.014   0.0000   0.0000   17.390   11.014  ?   ?    37.832   11.600 0.000000 11.59952 
1 1 1  -23  -29    6 o   56.787   11.627   40.279   14.627   0.0000   0.0000   40.279   14.627  ?   ?    56.787   11.627 0.000000 11.62728 
1 1 1  -23  -29    7 o   20.482   9.3833  -6.1915   9.9429   0.0000   0.0000  -6.1915   9.9429  ?   ?    20.482   9.3833 0.000000 9.383307 
1 1 1  -23  -29    8 o   90.482   9.1284   98.691   18.676   0.0000   0.0000   98.691   18.676  ?   ?    90.482   9.1284 0.000000 9.128354 
1 1 1  -23  -29    9 o   31.788   12.111   9.8204   12.234   0.0000   0.0000   9.8204   12.234  ?   ?    31.788   12.111 0.000000 12.11088 
1 1 1  -23  -29   10 o   92.240   19.443  124.118   39.815   0.0000   0.0000  124.118   39.815  ?   ?    92.240   19.443 0.000000 19.44300 
1 1 1  -23  -29   11 o   95.595   8.8131  111.699   19.096   0.0000   0.0000  111.699   19.096  ?   ?    95.595   8.8131 0.000000 8.813115 
1 1 1  -23  -29   12 o   25.637   11.100   0.9290   12.008   0.0000   0.0000   0.9290   12.008  ?   ?    25.637   11.100 0.000000 11.09980 
1 1 1  -23  -29   13 o   96.605   9.0755  116.437   19.863   0.0000   0.0000  116.437   19.863  ?   ?    96.605   9.0755 0.000000 9.075515 
1 1 1  -23  -29   14 o   33.824   12.618   14.059   13.124   0.0000   0.0000   14.059   13.124  ?   ?    33.824   12.618 0.000000 12.61810 
1 1 1  -23  -29   15 o   54.915   14.011   44.622   17.693   0.0000   0.0000   44.622   17.693  ?   ?    54.915   14.011 0.000000 14.01083 
1 1 1  -23  -29   16 o   31.604   11.711   12.783   11.269   0.0000   0.0000   12.783   11.269  ?   ?    31.604   11.711 0.000000 11.71126 
1 1 1  -23  -29   17 o   28.320   13.732 -20.0185   27.714   0.0000   0.0000 -20.0185   27.714  ?   ?    28.320   13.732 0.000000 13.73153 
1 1 1  -23  -29   18 o   39.641   12.326   24.084   12.385   0.0000   0.0000   24.084   12.385  ?   ?    39.641   12.326 0.000000 12.32583 
1 1 1  -23  -29   19 o   89.642   9.2023  108.945   18.642   0.0000   0.0000  108.945   18.642  ?   ?    89.642   9.2023 0.000000 9.202318 
1 1 1  -23  -29   20 o   55.920   11.107   46.748   13.737   0.0000   0.0000   46.748   13.737  ?   ?    55.920   11.107 0.000000 11.10736 
1 1 1  -23  -29   21 o   31.344   15.030   8.5402   31.054   0.0000   0.0000   8.5402   31.054  ?   ?    31.344   15.030 0.000000 15.02972 
1 1 1  -23  -28    1 o   72.432   9.8406   62.700   15.918   0.0000   0.0000   62.700   15.918  ?   ?    72.432   9.8406 0.000000 9.840642 
1 1 1  -23  -28    2 f  121.710   7.9936  173.509   22.180   0.0000   0.0000  173.509   22.180  ?   ?   121.710   7.9936 0.000000 7.993570 
1 1 1  -23  -28    3 o  156.614   9.8616  290.242   35.226   0.0000   0.0000  290.242   35.226  ?   ?   156.614   9.8616 0.000000 9.861565 
1 1 1  -23  -28    4 o   88.016   11.015   93.438   21.740   0.0000   0.0000   93.438   21.740  ?   ?    88.016   11.015 0.000000 11.01492 
1 1 1  -23  -28    5 o   88.525   8.5625   92.808   17.160   0.0000   0.0000   92.808   17.160  ?   ?    88.525   8.5625 0.000000 8.562461 
1 1 1  -23  -28    6 o   78.980   9.0811   74.459   16.143   0.0000   0.0000   74.459   16.143  ?   ?    78.980   9.0811 0.000000 9.081128 
1 1 1  -23  -28    7 o   37.996   12.453   17.157   12.512   0.0000   0.0000   17.157   12.512  ?   ?    37.996   12.453 0.000000 12.45263 
1 1 1  -23  -28    8 o  136.100   8.3160  219.439   25.822   0.0000   0.0000  219.439   25.822  ?   ?   136.100   8.3160 0.000000 8.315968 
1 1 1  -23  -28    9 o  152.535   8.1636  275.998   28.442   0.0000   0.0000  275.998   28.442  ?   ?   152.535   8.1636 0.000000 8.163631 
1 1 1  -23  -28   10 o   88.301   8.4332   93.604   16.864   0.0000   0.0000   93.604   16.864  ?   ?    88.301   8.4332 0.000000 8.433188 
1 1 1  -23  -28   11 o   93.412   19.156  125.432   39.644   0.0000   0.0000  125.432   39.644  ?   ?    93.412   19.156 0.000000 19.15630 
1 1 1  -23  -28   12 o   32.121   12.000   11.068   11.877   0.0000   0.0000   11.068   11.877  ?   ?    32.121   12.000 0.000000 11.99952 
1 1 1  -23  -28   13 o   48.820   19.403   33.411   32.467   0.0000   0.0000   33.411   32.467  ?   ?    48.820   19.403 0.000000 19.40317 
1 1 1  -23  -28   14 o   40.619   12.857   22.342   13.416   0.0000   0.0000   22.342   13.416  ?   ?    40.619   12.857 0.000000 12.85728 
1 1 1  -23  -28   15 o   61.259   13.297   52.622   18.136   0.0000   0.0000   52.622   18.136  ?   ?    61.259   13.297 0.000000 13.29700 
1 1 1  -23  -28   16 o   35.698   12.705   17.135   13.082   0.0000   0.0000   17.135   13.082  ?   ?    35.698   12.705 0.000000 12.70502 
1 1 1  -23  -28   17 o   76.295   10.344   77.584   17.627   0.0000   0.0000   77.584   17.627  ?   ?    76.295   10.344 0.000000 10.34447 
1 1 1  -23  -28   18 o   40.946   12.314   24.842   12.494   0.0000   0.0000   24.842   12.494  ?   ?    40.946   12.314 0.000000 12.31405 
1 1 1  -23  -28   19 o   94.659   9.4598  120.209   20.253   0.0000   0.0000  120.209   20.253  ?   ?    94.659   9.4598 0.000000 9.459811 
1 1 1  -23  -28   20 o   31.810   12.431   14.644   13.127   0.0000   0.0000   14.644   13.127  ?   ?    31.810   12.431 0.000000 12.43058 
1 1 1  -23  -28   21 o   21.252   9.5368   0.0000   9.6466   0.0000   0.0000   0.0000   9.6466  ?   ?    21.252   9.5368 0.000000 9.536850 
1 1 1  -23  -28   22 o   32.219   15.343   11.813   31.193   0.0000   0.0000   11.813   31.193  ?   ?    32.219   15.343 0.000000 15.34294 
1 1 1  -23  -28   23 f   32.090   15.365   16.603   32.195   0.0000   0.0000   16.603   32.195  ?   ?    32.090   15.365 0.000000 15.36464 
1 1 1  -23  -27    1 o   94.488   9.1545  105.249   19.581   0.0000   0.0000  105.249   19.581  ?   ?    94.488   9.1545 0.000000 9.154493 
1 1 1  -23  -27    2 o  150.271   8.1152  263.758   27.852   0.0000   0.0000  263.758   27.852  ?   ?   150.271   8.1152 0.000000 8.115235 
1 1 1  -23  -27    3 o  258.523   8.8511  782.479   52.379   0.0000   0.0000  782.479   52.379  ?   ?   258.523   8.8511 0.000000 8.851066 
1 1 1  -23  -27    4 o  162.140   9.9641  310.652   36.857   0.0000   0.0000  310.652   36.857  ?   ?   162.140   9.9641 0.000000 9.964136 
1 1 1  -23  -27    5 o  140.012   9.7378  232.004   31.061   0.0000   0.0000  232.004   31.061  ?   ?   140.012   9.7378 0.000000 9.737781 
1 1 1  -23  -27    6 o  163.518   7.9145  313.236   29.580   0.0000   0.0000  313.236   29.580  ?   ?   163.518   7.9145 0.000000 7.914493 
1 1 1  -23  -27    7 o  126.420   7.9385  187.746   22.890   0.0000   0.0000  187.746   22.890  ?   ?   126.420   7.9385 0.000000 7.938463 
1 1 1  -23  -27    8 o   62.322   11.537   47.977   15.876   0.0000   0.0000   47.977   15.876  ?   ?    62.322   11.537 0.000000 11.53703 
1 1 1  -23  -27    9 o   76.624   9.9163   71.044   17.011   0.0000   0.0000   71.044   17.011  ?   ?    76.624   9.9163 0.000000 9.916297 
1 1 1  -23  -27   10 o   83.298   9.4775   83.759   17.776   0.0000   0.0000   83.759   17.776  ?   ?    83.298   9.4775 0.000000 9.477514 
1 1 1  -23  -27   11 o   34.020   12.198   12.828   12.080   0.0000   0.0000   12.828   12.080  ?   ?    34.020   12.198 0.000000 12.19754 
1 1 1  -23  -27   12 o   82.601   20.255  100.776   38.056   0.0000   0.0000  100.776   38.056  ?   ?    82.601   20.255 0.000000 20.25509 
1 1 1  -23  -27   13 o   73.478   9.9025   67.141   16.256   0.0000   0.0000   67.141   16.256  ?   ?    73.478   9.9025 0.000000 9.902474 
1 1 1  -23  -27   14 o   64.152   10.810   52.745   15.333   0.0000   0.0000   52.745   15.333  ?   ?    64.152   10.810 0.000000 10.81003 
1 1 1  -23  -27   15 o   35.775   11.206   16.650   10.217   0.0000   0.0000   16.650   10.217  ?   ?    35.775   11.206 0.000000 11.20599 
1 1 1  -23  -27   16 o   34.746   12.509   15.368   12.720   0.0000   0.0000   15.368   12.720  ?   ?    34.746   12.509 0.000000 12.50917 
1 1 1  -23  -27   17 o   31.780   12.981   10.057   14.971   0.0000   0.0000   10.057   14.971  ?   ?    31.780   12.981 0.000000 12.98076 
1 1 1  -23  -27   18 o   49.615   13.032   36.167   15.010   0.0000   0.0000   36.167   15.010  ?   ?    49.615   13.032 0.000000 13.03154 
1 1 1  -23  -27   19 o   34.259   11.898   16.592   11.423   0.0000   0.0000   16.592   11.423  ?   ?    34.259   11.898 0.000000 11.89786 
1 1 1  -23  -27   21 o   60.930   11.822   55.487   15.917   0.0000   0.0000   55.487   15.917  ?   ?    60.930   11.822 0.000000 11.82228 
1 1 1  -23  -27   22 o   86.349   9.4322  103.277   18.368   0.0000   0.0000  103.277   18.368  ?   ?    86.349   9.4322 0.000000 9.432175 
1 1 1  -23  -27   23 o   26.017   12.892 -23.8119   28.924   0.0000   0.0000 -23.8119   28.924  ?   ?    26.017   12.892 0.000000 12.89242 
1 1 1  -23  -27   24 o   40.780   18.297   59.170   35.492   0.0000   0.0000   59.170   35.492  ?   ?    40.780   18.297 0.000000 18.29718 
1 1 1  -23  -26    1 o   58.659   8.7922   40.925   11.459   0.0000   0.0000   40.925   11.459  ?   ?    58.659   8.7922 0.000000 8.792233 
1 1 1  -23  -26    2 o  144.153   7.4799  241.744   24.634   0.0000   0.0000  241.744   24.634  ?   ?   144.153   7.4799 0.000000 7.479864 
1 1 1  -23  -26    3 o   45.764   13.072   25.606   14.396   0.0000   0.0000   25.606   14.396  ?   ?    45.764   13.072 0.000000 13.07242 
1 1 1  -23  -26    4 o  141.265   7.9316  232.957   25.583   0.0000   0.0000  232.957   25.583  ?   ?   141.265   7.9316 0.000000 7.931567 
1 1 1  -23  -26    5 o   69.240   12.601   58.778   19.264   0.0000   0.0000   58.778   19.264  ?   ?    69.240   12.601 0.000000 12.60069 
1 1 1  -23  -26    6 o  160.132   10.156  303.488   37.089   0.0000   0.0000  303.488   37.089  ?   ?   160.132   10.156 0.000000 10.15563 
1 1 1  -23  -26    7 o  138.649   7.9252  225.212   25.085   0.0000   0.0000  225.212   25.085  ?   ?   138.649   7.9252 0.000000 7.925153 
1 1 1  -23  -26    8 o  160.455   7.9462  301.778   29.138   0.0000   0.0000  301.778   29.138  ?   ?   160.455   7.9462 0.000000 7.946193 
1 1 1  -23  -26    9 o  110.092   8.5734  143.321   21.467   0.0000   0.0000  143.321   21.467  ?   ?   110.092   8.5734 0.000000 8.573427 
1 1 1  -23  -26   10 o  116.023   8.4603  159.480   22.348   0.0000   0.0000  159.480   22.348  ?   ?   116.023   8.4603 0.000000 8.460348 
1 1 1  -23  -26   11 o   31.805   12.134   9.3674   12.292   0.0000   0.0000   9.3674   12.292  ?   ?    31.805   12.134 0.000000 12.13427 
1 1 1  -23  -26   12 o   91.629   9.0760  101.191   18.814   0.0000   0.0000  101.191   18.814  ?   ?    91.629   9.0760 0.000000 9.075952 
1 1 1  -23  -26   13 o   38.880   17.146   2.3838   29.823   0.0000   0.0000   2.3838   29.823  ?   ?    38.880   17.146 0.000000 17.14579 
1 1 1  -23  -26   14 o   94.916   8.1684  108.840   17.601   0.0000   0.0000  108.840   17.601  ?   ?    94.916   8.1684 0.000000 8.168357 
1 1 1  -23  -26   15 o   26.659   10.860   4.9069   10.444   0.0000   0.0000   4.9069   10.444  ?   ?    26.659   10.860 0.000000 10.85974 
1 1 1  -23  -26   16 o  102.710   8.5626  129.998   19.978   0.0000   0.0000  129.998   19.978  ?   ?   102.710   8.5626 0.000000 8.562572 
1 1 1  -23  -26   17 o   38.546   13.891   19.994   15.689   0.0000   0.0000   19.994   15.689  ?   ?    38.546   13.891 0.000000 13.89054 
1 1 1  -23  -26   19 o   67.892   21.273   93.894   36.815   0.0000   0.0000   93.894   36.815  ?   ?    67.892   21.273 0.000000 21.27293 
1 1 1  -23  -26   20 o   66.349   10.682   60.485   15.697   0.0000   0.0000   60.485   15.697  ?   ?    66.349   10.682 0.000000 10.68240 
1 1 1  -23  -26   21 o   50.796   11.759   38.034   13.423   0.0000   0.0000   38.034   13.423  ?   ?    50.796   11.759 0.000000 11.75927 
1 1 1  -23  -26   22 o   23.313   10.228   2.1699   10.487   0.0000   0.0000   2.1699   10.487  ?   ?    23.313   10.228 0.000000 10.22793 
1 1 1  -23  -26   23 o   50.410   12.362   40.124   14.175   0.0000   0.0000   40.124   14.175  ?   ?    50.410   12.362 0.000000 12.36187 
1 1 1  -23  -26   24 f   46.887   19.677   72.131   35.710   0.0000   0.0000   72.131   35.710  ?   ?    46.887   19.677 0.000000 19.67686 
1 1 1  -23  -26   25 o   22.482   11.092 -19.1793   20.586   0.0000   0.0000 -19.1793   20.586  ?   ?    22.482   11.092 0.000000 11.09191 
1 1 1  -23  -25    1 o  131.816   12.879  207.250   38.422   0.0000   0.0000  207.250   38.422  ?   ?   131.816   12.879 0.000000 12.87902 
1 1 1  -23  -25    2 o  117.365   7.2973  160.170   19.536   0.0000   0.0000  160.170   19.536  ?   ?   117.365   7.2973 0.000000 7.297252 
1 1 1  -23  -25    3 o   51.193   9.6020   31.561   10.855   0.0000   0.0000   31.561   10.855  ?   ?    51.193   9.6020 0.000000 9.601969 
1 1 1  -23  -25    4 o  101.570   8.4786  120.899   19.562   0.0000   0.0000  120.899   19.562  ?   ?   101.570   8.4786 0.000000 8.478639 
1 1 1  -23  -25    5 o   86.219   9.2259   87.821   17.952   0.0000   0.0000   87.821   17.952  ?   ?    86.219   9.2259 0.000000 9.225901 
1 1 1  -23  -25    6 f   91.823   11.002  100.817   22.699   0.0000   0.0000  100.817   22.699  ?   ?    91.823   11.002 0.000000 11.00243 
1 1 1  -23  -25    7 o  129.731   9.6923  198.766   28.617   0.0000   0.0000  198.766   28.617  ?   ?   129.731   9.6923 0.000000 9.692307 
1 1 1  -23  -25    8 o  115.570   7.6803  156.363   20.233   0.0000   0.0000  156.363   20.233  ?   ?   115.570   7.6803 0.000000 7.680279 
1 1 1  -23  -25    9 o  115.980   7.8409  157.788   20.725   0.0000   0.0000  157.788   20.725  ?   ?   115.980   7.8409 0.000000 7.840882 
1 1 1  -23  -25   10 o   90.323   8.9259   96.919   18.241   0.0000   0.0000   96.919   18.241  ?   ?    90.323   8.9259 0.000000 8.925933 
1 1 1  -23  -25   11 o   58.797   11.680   42.995   15.189   0.0000   0.0000   42.995   15.189  ?   ?    58.797   11.680 0.000000 11.68017 
1 1 1  -23  -25   12 o  112.908   8.4706  151.523   21.765   0.0000   0.0000  151.523   21.765  ?   ?   112.908   8.4706 0.000000 8.470584 
1 1 1  -23  -25   13 o   50.651   12.384   32.870   14.258   0.0000   0.0000   32.870   14.258  ?   ?    50.651   12.384 0.000000 12.38409 
1 1 1  -23  -25   14 o   58.366   18.762   48.620   28.482   0.0000   0.0000   48.620   28.482  ?   ?    58.366   18.762 0.000000 18.76241 
1 1 1  -23  -25   15 o   93.577   8.8821  106.807   18.826   0.0000   0.0000  106.807   18.826  ?   ?    93.577   8.8821 0.000000 8.882089 
1 1 1  -23  -25   16 o   55.016   11.412   39.474   13.921   0.0000   0.0000   39.474   13.921  ?   ?    55.016   11.412 0.000000 11.41209 
1 1 1  -23  -25   17 o  114.026   8.3093  159.514   21.571   0.0000   0.0000  159.514   21.571  ?   ?   114.026   8.3093 0.000000 8.309310 
1 1 1  -23  -25   19 o   59.837   13.398   51.446   17.920   0.0000   0.0000   51.446   17.920  ?   ?    59.837   13.398 0.000000 13.39813 
1 1 1  -23  -25   20 o   23.561   10.607  -1.7362   12.043   0.0000   0.0000  -1.7362   12.043  ?   ?    23.561   10.607 0.000000 10.60742 
1 1 1  -23  -25   21 o   32.372   12.466   13.881   13.055   0.0000   0.0000   13.881   13.055  ?   ?    32.372   12.466 0.000000 12.46600 
1 1 1  -23  -25   22 o   41.960   13.000   27.821   13.790   0.0000   0.0000   27.821   13.790  ?   ?    41.960   13.000 0.000000 12.99976 
1 1 1  -23  -25   23 o   28.337   11.783   9.0809   12.629   0.0000   0.0000   9.0809   12.629  ?   ?    28.337   11.783 0.000000 11.78252 
1 1 1  -23  -25   24 o   60.449   11.965   55.816   15.993   0.0000   0.0000   55.816   15.993  ?   ?    60.449   11.965 0.000000 11.96462 
1 1 1  -23  -25   25 o   64.445   20.251  108.357   33.338   0.0000   0.0000  108.357   33.338  ?   ?    64.445   20.251 0.000000 20.25074 
1 1 1  -23  -25   26 o   39.286   16.847   44.550   27.157   0.0000   0.0000   44.550   27.157  ?   ?    39.286   16.847 0.000000 16.84749 
1 1 1  -23  -24    1 o   85.765   15.012   89.845   28.441   0.0000   0.0000   89.845   28.441  ?   ?    85.765   15.012 0.000000 15.01200 
1 1 1  -23  -24    2 o   98.990   13.004  117.534   28.798   0.0000   0.0000  117.534   28.798  ?   ?    98.990   13.004 0.000000 13.00434 
1 1 1  -23  -24    3 o  102.665   7.6064  122.793   17.775   0.0000   0.0000  122.793   17.775  ?   ?   102.665   7.6064 0.000000 7.606447 
1 1 1  -23  -24    4 o   45.893   10.185   25.572   10.435   0.0000   0.0000   25.572   10.435  ?   ?    45.893   10.185 0.000000 10.18493 
1 1 1  -23  -24    5 o   57.740   11.001   40.393   14.030   0.0000   0.0000   40.393   14.030  ?   ?    57.740   11.001 0.000000 11.00105 
1 1 1  -23  -24    6 o  111.979   8.4903  146.831   21.633   0.0000   0.0000  146.831   21.633  ?   ?   111.979   8.4903 0.000000 8.490266 
1 1 1  -23  -24    7 o   29.284   12.323   1.9617   14.067   0.0000   0.0000   1.9617   14.067  ?   ?    29.284   12.323 0.000000 12.32334 
1 1 1  -23  -24    8 o   73.398   11.007   64.938   17.950   0.0000   0.0000   64.938   17.950  ?   ?    73.398   11.007 0.000000 11.00689 
1 1 1  -23  -24    9 o   98.846   8.3706  114.959   18.790   0.0000   0.0000  114.959   18.790  ?   ?    98.846   8.3706 0.000000 8.370593 
1 1 1  -23  -24   10 f   77.350   9.2049   71.230   16.002   0.0000   0.0000   71.230   16.002  ?   ?    77.350   9.2049 0.000000 9.204928 
1 1 1  -23  -24   11 o  150.342   8.1556  265.638   28.003   0.0000   0.0000  265.638   28.003  ?   ?   150.342   8.1556 0.000000 8.155600 
1 1 1  -23  -24   12 o   42.875   11.970   22.913   12.213   0.0000   0.0000   22.913   12.213  ?   ?    42.875   11.970 0.000000 11.96993 
1 1 1  -23  -24   13 o  111.620   8.4445  148.064   21.448   0.0000   0.0000  148.064   21.448  ?   ?   111.620   8.4445 0.000000 8.444540 
1 1 1  -23  -24   14 o   49.979   12.221   31.962   13.884   0.0000   0.0000   31.962   13.884  ?   ?    49.979   12.221 0.000000 12.22127 
1 1 1  -23  -24   15 o   52.067   18.607   36.847   28.086   0.0000   0.0000   36.847   28.086  ?   ?    52.067   18.607 0.000000 18.60656 
1 1 1  -23  -24   16 o   70.697   10.314   62.659   16.223   0.0000   0.0000   62.659   16.223  ?   ?    70.697   10.314 0.000000 10.31350 
1 1 1  -23  -24   17 o   62.088   20.460   62.748   33.759   0.0000   0.0000   62.748   33.759  ?   ?    62.088   20.460 0.000000 20.46018 
1 1 1  -23  -24   18 f   28.680   11.049   8.3119   10.259   0.0000   0.0000   8.3119   10.259  ?   ?    28.680   11.049 0.000000 11.04932 
1 1 1  -23  -24   19 o   70.032   11.221   65.008   17.407   0.0000   0.0000   65.008   17.407  ?   ?    70.032   11.221 0.000000 11.22143 
1 1 1  -23  -24   20 o   30.423   11.923   10.158   12.104   0.0000   0.0000   10.158   12.104  ?   ?    30.423   11.923 0.000000 11.92261 
1 1 1  -23  -24   21 o   69.369   9.9804   63.915   15.415   0.0000   0.0000   63.915   15.415  ?   ?    69.369   9.9804 0.000000 9.980407 
1 1 1  -23  -24   22 o   31.114   12.266   12.147   12.876   0.0000   0.0000   12.147   12.876  ?   ?    31.114   12.266 0.000000 12.26557 
1 1 1  -23  -24   23 o   45.702   12.381   31.994   13.291   0.0000   0.0000   31.994   13.291  ?   ?    45.702   12.381 0.000000 12.38106 
1 1 1  -23  -24   24 o   34.927   11.957   18.657   11.521   0.0000   0.0000   18.657   11.521  ?   ?    34.927   11.957 0.000000 11.95655 
1 1 1  -23  -24   25 o   33.962   15.073   18.438   23.407   0.0000   0.0000   18.438   23.407  ?   ?    33.962   15.073 0.000000 15.07272 
1 1 1  -23  -24   26 o   34.886   15.518   25.780   24.950   0.0000   0.0000   25.780   24.950  ?   ?    34.886   15.518 0.000000 15.51786 
1 1 1  -23  -23    1 o  194.929   8.2637  440.934   36.844  442.519   49.763  439.010   54.811  194.283   11.221  193.013   12.454 1.270309 16.76331 
1 1 1  -23  -23    2 o  201.650   12.284  479.250   56.517   0.0000   0.0000  479.250   56.517  ?   ?   201.650   12.284 0.000000 12.28420 
1 1 1  -23  -23    3 o  155.573   12.550  286.648   44.379   0.0000   0.0000  286.648   44.379  ?   ?   155.573   12.550 0.000000 12.54988 
1 1 1  -23  -23    4 o  136.326   7.5181  215.850   23.404   0.0000   0.0000  215.850   23.404  ?   ?   136.326   7.5181 0.000000 7.518053 
1 1 1  -23  -23    5 o  175.720   7.6631  358.564   30.795   0.0000   0.0000  358.564   30.795  ?   ?   175.720   7.6631 0.000000 7.663126 
1 1 1  -23  -23    6 o  126.940   8.1198  187.881   23.505   0.0000   0.0000  187.881   23.505  ?   ?   126.940   8.1198 0.000000 8.119772 
1 1 1  -23  -23    7 o   92.510   15.500  105.491   31.710   0.0000   0.0000  105.491   31.710  ?   ?    92.510   15.500 0.000000 15.50003 
1 1 1  -23  -23    8 o  283.311   12.376  954.172   80.182   0.0000   0.0000  954.172   80.182  ?   ?   283.311   12.376 0.000000 12.37557 
1 1 1  -23  -23    9 o  188.507   10.276  419.244   44.239   0.0000   0.0000  419.244   44.239  ?   ?   188.507   10.276 0.000000 10.27612 
1 1 1  -23  -23   10 o   47.852   11.610   28.250   12.604   0.0000   0.0000   28.250   12.604  ?   ?    47.852   11.610 0.000000 11.60984 
1 1 1  -23  -23   11 o   45.379   11.519   25.448   12.002   0.0000   0.0000   25.448   12.002  ?   ?    45.379   11.519 0.000000 11.51873 
1 1 1  -23  -23   12 o  176.599   8.2418  366.424   33.275   0.0000   0.0000  366.424   33.275  ?   ?   176.599   8.2418 0.000000 8.241836 
1 1 1  -23  -23   13 o  134.519   8.0438  213.265   24.692   0.0000   0.0000  213.265   24.692  ?   ?   134.519   8.0438 0.000000 8.043819 
1 1 1  -23  -23   14 o   55.921   10.888   38.853   13.455   0.0000   0.0000   38.853   13.455  ?   ?    55.921   10.888 0.000000 10.88765 
1 1 1  -23  -23   15 o   78.175   20.210   88.064   36.483   0.0000   0.0000   88.064   36.483  ?   ?    78.175   20.210 0.000000 20.21032 
1 1 1  -23  -23   16 o  116.943   16.960  186.874   44.143   0.0000   0.0000  186.874   44.143  ?   ?   116.943   16.960 0.000000 16.96037 
1 1 1  -23  -23   17 o   97.038   10.147  117.079   22.238   0.0000   0.0000  117.079   22.238  ?   ?    97.038   10.147 0.000000 10.14651 
1 1 1  -23  -23   18 o   49.602   11.087   32.148   12.290   0.0000   0.0000   32.148   12.290  ?   ?    49.602   11.087 0.000000 11.08745 
1 1 1  -23  -23   19 o   44.485   12.661   27.177   13.528   0.0000   0.0000   27.177   13.528  ?   ?    44.485   12.661 0.000000 12.66106 
1 1 1  -23  -23   20 o   73.099   12.121   72.424   19.601   0.0000   0.0000   72.424   19.601  ?   ?    73.099   12.121 0.000000 12.12104 
1 1 1  -23  -23   21 o   36.852   13.531   18.699   14.984   0.0000   0.0000   18.699   14.984  ?   ?    36.852   13.531 0.000000 13.53081 
1 1 1  -23  -23   22 o   18.892   8.9182  -8.3369   10.101   0.0000   0.0000  -8.3369   10.101  ?   ?    18.892   8.9182 0.000000 8.918180 
1 1 1  -23  -23   23 o   22.866   9.6635   3.1525   8.7092   0.0000   0.0000   3.1525   8.7092  ?   ?    22.866   9.6635 0.000000 9.663495 
1 1 1  -23  -23   24 o   59.912   9.6240   48.914   12.771   0.0000   0.0000   48.914   12.771  ?   ?    59.912   9.6240 0.000000 9.623992 
1 1 1  -23  -23   25 o   29.136   11.439   11.113   11.160   0.0000   0.0000   11.113   11.160  ?   ?    29.136   11.439 0.000000 11.43930 
1 1 1  -23  -23   26 o   30.498   14.028   8.8053   22.531   0.0000   0.0000   8.8053   22.531  ?   ?    30.498   14.028 0.000000 14.02816 
1 1 1  -23  -23   27 o   33.435   15.080   21.631   24.465   0.0000   0.0000   21.631   24.465  ?   ?    33.435   15.080 0.000000 15.08016 
1 1 1  -23  -22    1 o  150.019   7.7772  260.816   26.655  282.651   36.620  236.210   38.874  155.555   10.328  141.637   12.088 13.91777 15.89881 
1 1 1  -23  -22    2 o  179.492   8.1269  373.639   33.354  341.815   44.907  412.794   49.812  170.641   11.548  187.556   11.642 -16.91551 16.39809 
1 1 1  -23  -22    3 o  250.144   13.019  738.087   74.400   0.0000   0.0000  738.087   74.400  ?   ?   250.144   13.019 0.000000 13.01907 
1 1 1  -23  -22    5 o  162.529   7.6244  306.525   28.329   0.0000   0.0000  306.525   28.329  ?   ?   162.529   7.6244 0.000000 7.624383 
1 1 1  -23  -22    6 o   59.305   9.1551   41.846   12.046   0.0000   0.0000   41.846   12.046  ?   ?    59.305   9.1551 0.000000 9.155099 
1 1 1  -23  -22    7 o  115.908   8.4246  156.905   22.232   0.0000   0.0000  156.905   22.232  ?   ?   115.908   8.4246 0.000000 8.424639 
1 1 1  -23  -22    8 o  161.783   8.1189  304.884   30.015   0.0000   0.0000  304.884   30.015  ?   ?   161.783   8.1189 0.000000 8.118856 
1 1 1  -23  -22    9 o  100.848   9.9758  120.271   22.761   0.0000   0.0000  120.271   22.761  ?   ?   100.848   9.9758 0.000000 9.975800 
1 1 1  -23  -22   10 o   44.898   14.103   24.203   16.170   0.0000   0.0000   24.203   16.170  ?   ?    44.898   14.103 0.000000 14.10266 
1 1 1  -23  -22   11 o  172.730   7.8887  348.375   31.155   0.0000   0.0000  348.375   31.155  ?   ?   172.730   7.8887 0.000000 7.888690 
1 1 1  -23  -22   12 o   63.569   11.103   49.237   15.592   0.0000   0.0000   49.237   15.592  ?   ?    63.569   11.103 0.000000 11.10292 
1 1 1  -23  -22   13 o   66.931   9.9266   54.088   14.770   0.0000   0.0000   54.088   14.770  ?   ?    66.931   9.9266 0.000000 9.926606 
1 1 1  -23  -22   14 o  137.680   8.2340  223.756   25.870   0.0000   0.0000  223.756   25.870  ?   ?   137.680   8.2340 0.000000 8.233953 
1 1 1  -23  -22   15 o  172.927   8.0475  353.685   31.815   0.0000   0.0000  353.685   31.815  ?   ?   172.927   8.0475 0.000000 8.047515 
1 1 1  -23  -22   17 o   45.262   18.487   21.223   30.365   0.0000   0.0000   21.223   30.365  ?   ?    45.262   18.487 0.000000 18.48729 
1 1 1  -23  -22   18 o  123.869   8.2030  185.494   23.162   0.0000   0.0000  185.494   23.162  ?   ?   123.869   8.2030 0.000000 8.202984 
1 1 1  -23  -22   19 o   78.723   9.3059   77.284   16.470   0.0000   0.0000   77.284   16.470  ?   ?    78.723   9.3059 0.000000 9.305909 
1 1 1  -23  -22   20 o  121.650   8.2620  182.128   22.904   0.0000   0.0000  182.128   22.904  ?   ?   121.650   8.2620 0.000000 8.262049 
1 1 1  -23  -22   21 o   22.743   10.499  -6.3435   12.788   0.0000   0.0000  -6.3435   12.788  ?   ?    22.743   10.499 0.000000 10.49944 
1 1 1  -23  -22   22 o   43.567   11.992   26.951   12.354   0.0000   0.0000   26.951   12.354  ?   ?    43.567   11.992 0.000000 11.99239 
1 1 1  -23  -22   23 o   54.578   10.986   41.358   13.269   0.0000   0.0000   41.358   13.269  ?   ?    54.578   10.986 0.000000 10.98580 
1 1 1  -23  -22   24 o   16.125   7.6503  -7.2746   7.6130   0.0000   0.0000  -7.2746   7.6130  ?   ?    16.125   7.6503 0.000000 7.650330 
1 1 1  -23  -22   25 o   13.210   6.5838 -18.2808   7.9877   0.0000   0.0000 -18.2808   7.9877  ?   ?    13.210   6.5838 0.000000 6.583811 
1 1 1  -23  -22   26 o   21.985   9.9404  -0.7709   10.708   0.0000   0.0000  -0.7709   10.708  ?   ?    21.985   9.9404 0.000000 9.940429 
1 1 1  -23  -22   27 o   26.091   12.476  -5.5967   21.076   0.0000   0.0000  -5.5967   21.076  ?   ?    26.091   12.476 0.000000 12.47608 
1 1 1  -23  -22   28 o   22.855   11.171 -15.1056   19.390   0.0000   0.0000 -15.1056   19.390  ?   ?    22.855   11.171 0.000000 11.17107 
1 1 1  -23  -21    1 o   59.436   10.143   42.114   13.325   45.175   17.456   37.841   20.626   61.050   12.879   55.784   15.549 5.266178 20.19030 
1 1 1  -23  -21    2 o  130.213   7.7393  196.561   22.998  211.977   31.600  179.198   33.535  134.668   10.314  123.312   12.015 11.35558 15.83492 
1 1 1  -23  -21    3 o   97.172   13.470  112.950   29.201   0.0000   0.0000  112.950   29.201  ?   ?    97.172   13.470 0.000000 13.47039 
1 1 1  -23  -21    4 o  106.745   13.469  136.101   32.228   0.0000   0.0000  136.101   32.228  ?   ?   106.745   13.469 0.000000 13.46919 
1 1 1  -23  -21    5 o   31.849   14.025  -4.6010   19.890   0.0000   0.0000  -4.6010   19.890  ?   ?    31.849   14.025 0.000000 14.02526 
1 1 1  -23  -21    6 o  217.578   8.0185  549.287   39.927   0.0000   0.0000  549.287   39.927  ?   ?   217.578   8.0185 0.000000 8.018548 
1 1 1  -23  -21    7 o  189.977   7.7924  418.877   33.865   0.0000   0.0000  418.877   33.865  ?   ?   189.977   7.7924 0.000000 7.792425 
1 1 1  -23  -21    8 o  239.273   8.6968  666.483   47.624   0.0000   0.0000  666.483   47.624  ?   ?   239.273   8.6968 0.000000 8.696807 
1 1 1  -23  -21    9 o   82.513   12.290   82.026   22.540   0.0000   0.0000   82.026   22.540  ?   ?    82.513   12.290 0.000000 12.29035 
1 1 1  -23  -21   10 o  151.668   10.249  270.985   35.426   0.0000   0.0000  270.985   35.426  ?   ?   151.668   10.249 0.000000 10.24924 
1 1 1  -23  -21   11 o  205.333   8.1035  491.795   38.069   0.0000   0.0000  491.795   38.069  ?   ?   205.333   8.1035 0.000000 8.103510 
1 1 1  -23  -21   12 o   68.408   10.080   56.150   15.334   0.0000   0.0000   56.150   15.334  ?   ?    68.408   10.080 0.000000 10.07990 
1 1 1  -23  -21   13 o  104.922   8.4393  129.662   20.128   0.0000   0.0000  129.662   20.128  ?   ?   104.922   8.4393 0.000000 8.439321 
1 1 1  -23  -21   14 o  179.262   8.0126  377.181   32.844   0.0000   0.0000  377.181   32.844  ?   ?   179.262   8.0126 0.000000 8.012565 
1 1 1  -23  -21   16 o   51.318   12.382   33.580   14.397   0.0000   0.0000   33.580   14.397  ?   ?    51.318   12.382 0.000000 12.38156 
1 1 1  -23  -21   17 o   50.248   19.327   31.225   31.353   0.0000   0.0000   31.225   31.353  ?   ?    50.248   19.327 0.000000 19.32692 
1 1 1  -23  -21   19 o  139.424   8.1679  235.263   25.992   0.0000   0.0000  235.263   25.992  ?   ?   139.424   8.1679 0.000000 8.167885 
1 1 1  -23  -21   20 o   77.214   9.3515   74.606   16.216   0.0000   0.0000   74.606   16.216  ?   ?    77.214   9.3515 0.000000 9.351471 
1 1 1  -23  -21   21 o   20.301   9.2776  -4.5325   9.6417   0.0000   0.0000  -4.5325   9.6417  ?   ?    20.301   9.2776 0.000000 9.277606 
1 1 1  -23  -21   22 o   36.937   12.049   18.692   11.721   0.0000   0.0000   18.692   11.721  ?   ?    36.937   12.049 0.000000 12.04942 
1 1 1  -23  -21   23 o   45.936   13.207   31.309   14.648   0.0000   0.0000   31.309   14.648  ?   ?    45.936   13.207 0.000000 13.20728 
1 1 1  -23  -21   24 f   38.403   11.934   21.483   11.612   0.0000   0.0000   21.483   11.612  ?   ?    38.403   11.934 0.000000 11.93391 
1 1 1  -23  -21   25 f   28.406   11.131   9.5679   10.549   0.0000   0.0000   9.5679   10.549  ?   ?    28.406   11.131 0.000000 11.13086 
1 1 1  -23  -21   26 o   83.834   8.8974   93.468   16.839   0.0000   0.0000   93.468   16.839  ?   ?    83.834   8.8974 0.000000 8.897382 
1 1 1  -23  -21   27 o   57.735   11.631   50.416   14.862   0.0000   0.0000   50.416   14.862  ?   ?    57.735   11.631 0.000000 11.63144 
1 1 1  -23  -21   28 o   26.322   12.524  -3.4323   20.693   0.0000   0.0000  -3.4323   20.693  ?   ?    26.322   12.524 0.000000 12.52382 
1 1 1  -23  -21   29 o   20.044   10.078 -39.1140   20.742   0.0000   0.0000 -39.1140   20.742  ?   ?    20.044   10.078 0.000000 10.07829 
1 1 1  -23  -20    1 o  205.799   8.1488  489.820   38.369  419.542   52.674  569.260   56.002  189.372   12.198  221.071   11.086 -31.69888 16.48291 
1 1 1  -23  -20    2 o  190.956   8.0763  421.956   35.275  423.105   48.437  420.659   51.473  190.405   11.146  189.616   11.902 0.7890930 16.30556 
1 1 1  -23  -20    3 o  234.286   8.5439  635.838   45.811  615.854   63.134  658.060   66.577  229.383   12.048  237.032   12.294 -7.649521 17.21381 
1 1 1  -23  -20    4 o   90.252   13.495   97.629   27.064   0.0000   0.0000   97.629   27.064  ?   ?    90.252   13.495 0.000000 13.49455 
1 1 1  -23  -20    5 o  140.622   12.575  233.617   40.110   0.0000   0.0000  233.617   40.110  ?   ?   140.622   12.575 0.000000 12.57473 
1 1 1  -23  -20    6 o  193.142   12.569  439.812   55.348   0.0000   0.0000  439.812   55.348  ?   ?   193.142   12.569 0.000000 12.56874 
1 1 1  -23  -20    7 o  166.524   7.5866  321.536   28.886   0.0000   0.0000  321.536   28.886  ?   ?   166.524   7.5866 0.000000 7.586593 
1 1 1  -23  -20    8 o   92.438   7.7558   99.647   16.284   0.0000   0.0000   99.647   16.284  ?   ?    92.438   7.7558 0.000000 7.755846 
1 1 1  -23  -20    9 o   75.918   10.159   68.456   17.237   0.0000   0.0000   68.456   17.237  ?   ?    75.918   10.159 0.000000 10.15918 
1 1 1  -23  -20   10 o  196.648   10.784  454.954   48.429   0.0000   0.0000  454.954   48.429  ?   ?   196.648   10.784 0.000000 10.78397 
1 1 1  -23  -20   11 o  270.521   12.090  867.605   74.786   0.0000   0.0000  867.605   74.786  ?   ?   270.521   12.090 0.000000 12.08979 
1 1 1  -23  -20   12 o  110.954   8.0298  144.033   20.286   0.0000   0.0000  144.033   20.286  ?   ?   110.954   8.0298 0.000000 8.029757 
1 1 1  -23  -20   13 o  150.089   7.8430  263.116   26.892   0.0000   0.0000  263.116   26.892  ?   ?   150.089   7.8430 0.000000 7.843019 
1 1 1  -23  -20   15 o  121.197   8.0167  172.925   22.148   0.0000   0.0000  172.925   22.148  ?   ?   121.197   8.0167 0.000000 8.016708 
1 1 1  -23  -20   16 o  108.460   8.0195  139.205   19.799   0.0000   0.0000  139.205   19.799  ?   ?   108.460   8.0195 0.000000 8.019490 
1 1 1  -23  -20   17 o   30.913   11.893   8.6887   11.875   0.0000   0.0000   8.6887   11.875  ?   ?    30.913   11.893 0.000000 11.89324 
1 1 1  -23  -20   18 o   77.089   18.238   84.250   31.724   0.0000   0.0000   84.250   31.724  ?   ?    77.089   18.238 0.000000 18.23807 
1 1 1  -23  -20   19 o   64.427   20.398   64.340   33.765   0.0000   0.0000   64.340   33.765  ?   ?    64.427   20.398 0.000000 20.39799 
1 1 1  -23  -20   20 f   42.072   11.872   23.408   11.947   0.0000   0.0000   23.408   11.947  ?   ?    42.072   11.872 0.000000 11.87240 
1 1 1  -23  -20   21 o   62.922   9.6684   50.265   13.501   0.0000   0.0000   50.265   13.501  ?   ?    62.922   9.6684 0.000000 9.668446 
1 1 1  -23  -20   22 o   28.318   11.198   7.6937   10.764   0.0000   0.0000   7.6937   10.764  ?   ?    28.318   11.198 0.000000 11.19831 
1 1 1  -23  -20   23 o   34.946   12.694   16.221   13.137   0.0000   0.0000   16.221   13.137  ?   ?    34.946   12.694 0.000000 12.69433 
1 1 1  -23  -20   24 o   31.672   11.605   13.025   11.013   0.0000   0.0000   13.025   11.013  ?   ?    31.672   11.605 0.000000 11.60477 
1 1 1  -23  -20   25 o   38.798   11.810   21.950   11.444   0.0000   0.0000   21.950   11.444  ?   ?    38.798   11.810 0.000000 11.81034 
1 1 1  -23  -20   26 o   37.025   11.698   20.231   11.110   0.0000   0.0000   20.231   11.110  ?   ?    37.025   11.698 0.000000 11.69776 
1 1 1  -23  -20   27 o   15.740   7.4843  -7.0457   7.3674   0.0000   0.0000  -7.0457   7.3674  ?   ?    15.740   7.4843 0.000000 7.484318 
1 1 1  -23  -20   28 o   29.157   11.770   11.532   12.141   0.0000   0.0000   11.532   12.141  ?   ?    29.157   11.770 0.000000 11.77010 
1 1 1  -23  -20   29 o   43.431   17.663   49.066   27.573   0.0000   0.0000   49.066   27.573  ?   ?    43.431   17.663 0.000000 17.66271 
1 1 1  -23  -19    1 o  224.676   8.3180  583.388   42.768  515.205   58.909  659.381   62.192  210.089   12.285  238.034   11.431 -27.94537 16.78037 
1 1 1  -23  -19    2 o   55.788   9.4736   36.990   11.683   38.669   14.503   33.888   19.719   56.682   11.553   53.097   15.341 3.584278 19.20522 
1 1 1  -23  -19    3 o  124.445   7.8812  179.488   22.368  218.438   30.393  133.458   33.040  136.962   9.7435  105.869   13.953 31.09246 17.01813 
1 1 1  -23  -19    4 o   29.942   11.245   7.7947   10.458   9.6933   13.353   4.7820   16.821   33.585   12.686   33.457   13.723 0.1281929 18.68857 
1 1 1  -23  -19    5 o  147.646   11.834  256.091   39.720   0.0000   0.0000  256.091   39.720  ?   ?   147.646   11.834 0.000000 11.83419 
1 1 1  -23  -19    6 o  151.394   12.237  269.983   42.109   0.0000   0.0000  269.983   42.109  ?   ?   151.394   12.237 0.000000 12.23702 
1 1 1  -23  -19    7 o  242.930   13.115  696.079   72.768   0.0000   0.0000  696.079   72.768  ?   ?   242.930   13.115 0.000000 13.11514 
1 1 1  -23  -19    8 o   97.683   7.3768  110.951   16.397   0.0000   0.0000  110.951   16.397  ?   ?    97.683   7.3768 0.000000 7.376772 
1 1 1  -23  -19    9 o  188.192   7.8936  411.002   33.979   0.0000   0.0000  411.002   33.979  ?   ?   188.192   7.8936 0.000000 7.893639 
1 1 1  -23  -19   10 o   98.319   8.8434  113.279   19.720   0.0000   0.0000  113.279   19.720  ?   ?    98.319   8.8434 0.000000 8.843427 
1 1 1  -23  -19   11 o  110.560   10.874  144.741   27.205   0.0000   0.0000  144.741   27.205  ?   ?   110.560   10.874 0.000000 10.87425 
1 1 1  -23  -19   12 o  144.744   10.234  246.921   33.741   0.0000   0.0000  246.921   33.741  ?   ?   144.744   10.234 0.000000 10.23440 
1 1 1  -23  -19   13 o  146.685   13.404  259.206   44.577   0.0000   0.0000  259.206   44.577  ?   ?   146.685   13.404 0.000000 13.40441 
1 1 1  -23  -19   14 o  153.354   7.8068  274.794   27.355   0.0000   0.0000  274.794   27.355  ?   ?   153.354   7.8068 0.000000 7.806846 
1 1 1  -23  -19   15 o  135.867   7.6670  216.206   23.783   0.0000   0.0000  216.206   23.783  ?   ?   135.867   7.6670 0.000000 7.667037 
1 1 1  -23  -19   16 o   21.088   9.6717  -6.8873   10.604   0.0000   0.0000  -6.8873   10.604  ?   ?    21.088   9.6717 0.000000 9.671700 
1 1 1  -23  -19   17 o  133.524   7.7422  210.538   23.597   0.0000   0.0000  210.538   23.597  ?   ?   133.524   7.7422 0.000000 7.742249 
1 1 1  -23  -19   18 o   74.901   9.1234   68.067   15.343   0.0000   0.0000   68.067   15.343  ?   ?    74.901   9.1234 0.000000 9.123420 
1 1 1  -23  -19   19 o   41.657   16.505   18.063   23.422   0.0000   0.0000   18.063   23.422  ?   ?    41.657   16.505 0.000000 16.50459 
1 1 1  -23  -19   21 o   33.270   11.531   13.555   10.727   0.0000   0.0000   13.555   10.727  ?   ?    33.270   11.531 0.000000 11.53093 
1 1 1  -23  -19   22 o   85.313   8.3588   89.944   16.138   0.0000   0.0000   89.944   16.138  ?   ?    85.313   8.3588 0.000000 8.358802 
1 1 1  -23  -19   23 f   90.453   10.282  106.241   20.944   0.0000   0.0000  106.241   20.944  ?   ?    90.453   10.282 0.000000 10.28248 
1 1 1  -23  -19   24 o   33.846   12.506   15.017   12.834   0.0000   0.0000   15.017   12.834  ?   ?    33.846   12.506 0.000000 12.50570 
1 1 1  -23  -19   25 o   40.367   11.791   23.446   11.592   0.0000   0.0000   23.446   11.592  ?   ?    40.367   11.791 0.000000 11.79128 
1 1 1  -23  -19   26 o   67.503   9.5049   60.575   14.302   0.0000   0.0000   60.575   14.302  ?   ?    67.503   9.5049 0.000000 9.504864 
1 1 1  -23  -19   27 f   23.183   10.067   2.2529   9.9376   0.0000   0.0000   2.2529   9.9376  ?   ?    23.183   10.067 0.000000 10.06718 
1 1 1  -23  -19   28 o   21.977   9.9584  -0.9255   10.816   0.0000   0.0000  -0.9255   10.816  ?   ?    21.977   9.9584 0.000000 9.958407 
1 1 1  -23  -19   29 o   31.771   12.213   15.524   12.516   0.0000   0.0000   15.524   12.516  ?   ?    31.771   12.213 0.000000 12.21341 
1 1 1  -23  -18    1 o  126.289   7.4984  184.369   21.611  203.042   29.596  163.041   31.630  132.165   9.8390  117.952   11.858 14.21286 15.40843 
1 1 1  -23  -18    2 o  318.629   9.6637  1175.27   70.506  1114.60   98.433  1239.18  101.038  308.645   13.948  325.645   13.564 -17.00043 19.45579 
1 1 1  -23  -18    3 o   49.854   10.011   29.792   11.043   32.566   13.550   24.307   19.056   51.930   11.668   46.477   15.374 5.453625 19.30029 
1 1 1  -23  -18    4 f  103.216   8.0785  123.749   18.963  109.469   25.504  141.404   28.358   96.286   11.801  109.691   11.445 -13.40501 16.43926 
1 1 1  -23  -18    5 o  350.898   10.315  1430.89   82.887  1406.50  115.443  1456.83  119.082  345.533   14.607  351.538   14.810 -6.005096 20.80123 
1 1 1  -23  -18    7 o   84.912   13.608   86.742   25.595   0.0000   0.0000   86.742   25.595  ?   ?    84.912   13.608 0.000000 13.60824 
1 1 1  -23  -18    8 o  202.573   8.3982  476.164   38.916  440.737   52.672  518.751   57.748  193.677   11.921  210.126   12.039 -16.44873 16.94224 
1 1 1  -23  -18    9 f  125.186   7.5682  181.922   21.618   0.0000   0.0000  181.922   21.618  ?   ?   125.186   7.5682 0.000000 7.568188 
1 1 1  -23  -18   10 o  187.500   7.8922  407.956   33.847   0.0000   0.0000  407.956   33.847  ?   ?   187.500   7.8922 0.000000 7.892213 
1 1 1  -23  -18   11 o   64.442   11.396   50.089   16.219   0.0000   0.0000   50.089   16.219  ?   ?    64.442   11.396 0.000000 11.39582 
1 1 1  -23  -18   13 f   74.700   12.236   67.640   20.229   0.0000   0.0000   67.640   20.229  ?   ?    74.700   12.236 0.000000 12.23607 
1 1 1  -23  -18   14 o  100.137   8.5617  117.831   19.466   0.0000   0.0000  117.831   19.466  ?   ?   100.137   8.5617 0.000000 8.561724 
1 1 1  -23  -18   15 o  222.165   8.4376  578.209   42.895   0.0000   0.0000  578.209   42.895  ?   ?   222.165   8.4376 0.000000 8.437620 
1 1 1  -23  -18   16 o   63.438   10.285   48.856   14.445   0.0000   0.0000   48.856   14.445  ?   ?    63.438   10.285 0.000000 10.28469 
1 1 1  -23  -18   17 o  100.137   8.2182  118.806   18.700   0.0000   0.0000  118.806   18.700  ?   ?   100.137   8.2182 0.000000 8.218174 
1 1 1  -23  -18   18 o  119.788   7.9683  170.266   21.757   0.0000   0.0000  170.266   21.757  ?   ?   119.788   7.9683 0.000000 7.968309 
1 1 1  -23  -18   19 o  108.652   8.0338  141.079   19.869   0.0000   0.0000  141.079   19.869  ?   ?   108.652   8.0338 0.000000 8.033843 
1 1 1  -23  -18   20 o   37.493   15.694   10.002   22.627   0.0000   0.0000   10.002   22.627  ?   ?    37.493   15.694 0.000000 15.69396 
1 1 1  -23  -18   21 f   95.544   16.347  128.321   34.519   0.0000   0.0000  128.321   34.519  ?   ?    95.544   16.347 0.000000 16.34705 
1 1 1  -23  -18   22 o   81.814   8.6354   82.701   15.952   0.0000   0.0000   82.701   15.952  ?   ?    81.814   8.6354 0.000000 8.635393 
1 1 1  -23  -18   23 o   75.358   8.9917   71.465   15.227   0.0000   0.0000   71.465   15.227  ?   ?    75.358   8.9917 0.000000 8.991683 
1 1 1  -23  -18   24 o  102.965   10.065  137.563   23.454   0.0000   0.0000  137.563   23.454  ?   ?   102.965   10.065 0.000000 10.06463 
1 1 1  -23  -18   25 o   30.935   11.355   12.079   10.552   0.0000   0.0000   12.079   10.552  ?   ?    30.935   11.355 0.000000 11.35510 
1 1 1  -23  -18   26 f   42.087   11.895   25.614   11.982   0.0000   0.0000   25.614   11.982  ?   ?    42.087   11.895 0.000000 11.89460 
1 1 1  -23  -18   27 o   50.797   11.260   36.854   12.768   0.0000   0.0000   36.854   12.768  ?   ?    50.797   11.260 0.000000 11.25993 
1 1 1  -23  -18   28 o   20.171   10.076 -36.1741   19.164   0.0000   0.0000 -36.1741   19.164  ?   ?    20.171   10.076 0.000000 10.07571 
1 1 1  -23  -18   29 o   39.253   12.706   25.239   13.048   0.0000   0.0000   25.239   13.048  ?   ?    39.253   12.706 0.000000 12.70625 
1 1 1  -23  -17    1 o   80.793   7.8838   75.906   14.416   79.705   19.492   71.318   21.419   82.358   10.568   77.444   12.490 4.914047 16.36040 
1 1 1  -23  -17    2 f  228.834   8.3819  604.698   43.896  521.864   60.752  695.185   63.496  211.557   12.583  244.643   11.353 -33.08571 16.94774 
1 1 1  -23  -17    3 o  143.394   7.6675  237.667   25.113  209.416   33.939  271.851   37.334  133.930   11.155  152.807   10.726 -18.87688 15.47534 
1 1 1  -23  -17    4 o  184.130   7.9425  391.866   33.447  363.676   45.624  424.620   49.178  176.605   11.329  190.895   11.288 -14.28955 15.99265 
1 1 1  -23  -17    5 o  192.833   8.1149  430.099   35.792  441.952   49.173  416.743   52.199  194.731   11.061  188.762   12.127 5.969543 16.41345 
1 1 1  -23  -17    6 o  344.307   10.215  1377.27   80.539  1367.83  112.178  1387.30  115.703  340.891   14.387  343.087   14.745 -2.196320 20.60127 
1 1 1  -23  -17    7 o   40.274   14.856   15.398   18.097   0.0000   0.0000   15.398   18.097  ?   ?    40.274   14.856 0.000000 14.85568 
1 1 1  -23  -17    8 o  203.857   12.272  488.021   57.086   0.0000   0.0000  488.021   57.086  ?   ?   203.857   12.272 0.000000 12.27219 
1 1 1  -23  -17    9 o  131.313   8.0781  200.309   24.200  203.871   32.537  195.899   36.203  131.781   10.867  128.695   12.425 3.085526 16.50677 
1 1 1  -23  -17   10 o  144.306   7.5261  241.474   24.811   0.0000   0.0000  241.474   24.811  ?   ?   144.306   7.5261 0.000000 7.526136 
1 1 1  -23  -17   11 o   99.309   14.694  119.456   32.444   0.0000   0.0000  119.456   32.444  ?   ?    99.309   14.694 0.000000 14.69409 
1 1 1  -23  -17   12 o   70.088   13.363   59.957   20.688   0.0000   0.0000   59.957   20.688  ?   ?    70.088   13.363 0.000000 13.36347 
1 1 1  -23  -17   13 o  174.197   10.534  357.090   41.870   0.0000   0.0000  357.090   41.870  ?   ?   174.197   10.534 0.000000 10.53402 
1 1 1  -23  -17   14 o   54.688   12.402   36.800   15.189   0.0000   0.0000   36.800   15.189  ?   ?    54.688   12.402 0.000000 12.40194 
1 1 1  -23  -17   15 o  149.611   7.9846  261.589   27.286   0.0000   0.0000  261.589   27.286  ?   ?   149.611   7.9846 0.000000 7.984568 
1 1 1  -23  -17   16 o  116.926   8.2011  160.669   21.843   0.0000   0.0000  160.669   21.843  ?   ?   116.926   8.2011 0.000000 8.201079 
1 1 1  -23  -17   17 o   78.334   9.1745   73.386   16.164   0.0000   0.0000   73.386   16.164  ?   ?    78.334   9.1745 0.000000 9.174520 
1 1 1  -23  -17   18 o   60.194   10.141   44.432   13.497   0.0000   0.0000   44.432   13.497  ?   ?    60.194   10.141 0.000000 10.14112 
1 1 1  -23  -17   19 o   94.668   8.3010  107.210   17.833   0.0000   0.0000  107.210   17.833  ?   ?    94.668   8.3010 0.000000 8.300973 
1 1 1  -23  -17   20 o   46.903   11.573   28.303   12.366   0.0000   0.0000   28.303   12.366  ?   ?    46.903   11.573 0.000000 11.57322 
1 1 1  -23  -17   21 o   41.564   16.605   18.643   23.902   0.0000   0.0000   18.643   23.902  ?   ?    41.564   16.605 0.000000 16.60550 
1 1 1  -23  -17   22 o   55.282   18.042   46.446   26.279   0.0000   0.0000   46.446   26.279  ?   ?    55.282   18.042 0.000000 18.04236 
1 1 1  -23  -17   23 o   85.099   8.4902   89.588   16.342   0.0000   0.0000   89.588   16.342  ?   ?    85.099   8.4902 0.000000 8.490203 
1 1 1  -23  -17   24 o  100.615   8.3105  125.830   18.998   0.0000   0.0000  125.830   18.998  ?   ?   100.615   8.3105 0.000000 8.310482 
1 1 1  -23  -17   25 o   32.367   12.272   12.886   12.523   0.0000   0.0000   12.886   12.523  ?   ?    32.367   12.272 0.000000 12.27177 
1 1 1  -23  -17   26 o   70.195   11.124   67.245   17.304   0.0000   0.0000   67.245   17.304  ?   ?    70.195   11.124 0.000000 11.12393 
1 1 1  -23  -17   27 f   24.324   10.299   3.6403   9.9234   0.0000   0.0000   3.6403   9.9234  ?   ?    24.324   10.299 0.000000 10.29893 
1 1 1  -23  -17   28 o   34.363   11.857   17.382   11.338   0.0000   0.0000   17.382   11.338  ?   ?    34.363   11.857 0.000000 11.85732 
1 1 1  -23  -17   29 o   20.503   9.4638  -3.6571   10.382   0.0000   0.0000  -3.6571   10.382  ?   ?    20.503   9.4638 0.000000 9.463826 
1 1 1  -23  -17   30 o   24.830   10.766   4.1364   11.330   0.0000   0.0000   4.1364   11.330  ?   ?    24.830   10.766 0.000000 10.76605 
1 1 1  -23  -16    1 o  270.784   8.8894  846.357   55.106  795.685   77.001  899.558   78.899  261.535   12.883  278.267   12.399 -16.73178 17.88032 
1 1 1  -23  -16    2 o  109.177   7.4976  137.880   18.651  139.465   25.523  136.065   27.323  109.368   10.301  107.845   11.215 1.523209 15.22802 
1 1 1  -23  -16    3 o  118.879   7.5552  163.430   20.483  171.296   27.896  154.227   30.174  121.301   10.124  114.762   11.629 6.539146 15.41868 
1 1 1  -23  -16    4 o  217.315   8.2586  545.575   41.068  511.426   56.619  583.489   59.658  209.527   11.836  223.895   11.663 -14.36813 16.61692 
1 1 1  -23  -16    5 o  105.557   7.7987  129.202   18.738  120.971   24.698  140.365   28.764  101.578   10.770  109.305   11.659 -7.726280 15.87219 
1 1 1  -23  -16    6 o  307.859   9.5773  1098.51   67.509  1089.53   94.223  1107.97   96.774  304.936   13.512  307.383   13.768 -2.446960 19.29119 
1 1 1  -23  -16    7 o  291.145   9.3457  982.869   62.296  993.795   86.766  971.243   89.496  291.194   13.031  287.576   13.614 3.618256 18.84525 
1 1 1  -23  -16    8 o  138.061   11.897  224.059   37.286   0.0000   0.0000  224.059   37.286  ?   ?   138.061   11.897 0.000000 11.89694 
1 1 1  -23  -16    9 o  311.435   14.259  1145.59  101.534   0.0000   0.0000  1145.59  101.534  ?   ?   311.435   14.259 0.000000 14.25938 
1 1 1  -23  -16   10 o  109.776   8.2589  140.294   20.632  144.438   27.661  135.098   30.974  110.736   11.043  106.522   12.950 4.214073 17.01943 
1 1 1  -23  -16   11 o   29.292   9.9974   9.2234   8.0537   0.0000   0.0000   9.2234   8.0537  ?   ?    29.292   9.9974 0.000000 9.997373 
1 1 1  -23  -16   12 o  136.493   8.1033  216.726   25.241   0.0000   0.0000  216.726   25.241  ?   ?   136.493   8.1033 0.000000 8.103271 
1 1 1  -23  -16   13 o  121.091   8.0539  170.902   22.230   0.0000   0.0000  170.902   22.230  ?   ?   121.091   8.0539 0.000000 8.053876 
1 1 1  -23  -16   14 o  185.192   10.619  403.694   44.894   0.0000   0.0000  403.694   44.894  ?   ?   185.192   10.619 0.000000 10.61909 
1 1 1  -23  -16   15 o  155.369   10.175  284.710   36.040   0.0000   0.0000  284.710   36.040  ?   ?   155.369   10.175 0.000000 10.17474 
1 1 1  -23  -16   16 o  178.992   8.0949  374.672   33.130   0.0000   0.0000  374.672   33.130  ?   ?   178.992   8.0949 0.000000 8.094931 
1 1 1  -23  -16   17 o  134.766   7.7273  212.964   23.773   0.0000   0.0000  212.964   23.773  ?   ?   134.766   7.7273 0.000000 7.727345 
1 1 1  -23  -16   18 o  119.219   7.9570  167.734   21.622   0.0000   0.0000  167.734   21.622  ?   ?   119.219   7.9570 0.000000 7.956968 
1 1 1  -23  -16   19 o  261.909   9.1154  819.017   54.646   0.0000   0.0000  819.017   54.646  ?   ?   261.909   9.1154 0.000000 9.115364 
1 1 1  -23  -16   20 o  100.689   7.8690  120.962   18.019   0.0000   0.0000  120.962   18.019  ?   ?   100.689   7.8690 0.000000 7.869033 
1 1 1  -23  -16   21 o  112.470   8.0017  151.943   20.496   0.0000   0.0000  151.943   20.496  ?   ?   112.470   8.0017 0.000000 8.001702 
1 1 1  -23  -16   22 o   26.950   12.599 -12.9407   19.331   0.0000   0.0000 -12.9407   19.331  ?   ?    26.950   12.599 0.000000 12.59941 
1 1 1  -23  -16   23 o   94.672   8.2808  109.801   17.791   0.0000   0.0000  109.801   17.791  ?   ?    94.672   8.2808 0.000000 8.280798 
1 1 1  -23  -16   24 o   62.262   9.6230   49.574   13.293   0.0000   0.0000   49.574   13.293  ?   ?    62.262   9.6230 0.000000 9.623030 
1 1 1  -23  -16   25 o   86.349   8.5480   93.723   16.699   0.0000   0.0000   93.723   16.699  ?   ?    86.349   8.5480 0.000000 8.547997 
1 1 1  -23  -16   26 o   65.545   10.587   57.455   15.367   0.0000   0.0000   57.455   15.367  ?   ?    65.545   10.587 0.000000 10.58748 
1 1 1  -23  -16   27 o   45.871   11.721   29.991   12.370   0.0000   0.0000   29.991   12.370  ?   ?    45.871   11.721 0.000000 11.72109 
1 1 1  -23  -16   28 o   59.153   10.434   48.287   13.633   0.0000   0.0000   48.287   13.633  ?   ?    59.153   10.434 0.000000 10.43449 
1 1 1  -23  -16   29 o   18.578   8.6912  -5.7456   9.2246   0.0000   0.0000  -5.7456   9.2246  ?   ?    18.578   8.6912 0.000000 8.691165 
1 1 1  -23  -16   30 o   31.711   14.516   8.0457   23.731   0.0000   0.0000   8.0457   23.731  ?   ?    31.711   14.516 0.000000 14.51558 
1 1 1  -23  -15    1 o  269.488   8.8770  837.896   54.766  835.446   76.736  840.439   78.187  268.233   12.514  268.979   12.716 -0.7459412 17.84063 
1 1 1  -23  -15    2 o  312.819   9.5637  1130.31   68.503  1100.17   96.103  1161.43   97.671  307.389   13.672  315.901   13.518 -8.512268 19.22687 
1 1 1  -23  -15    3 o  241.660   8.4948  674.052   46.987  636.397   65.540  713.873   67.398  233.923   12.265  247.893   11.895 -13.96964 17.08532 
1 1 1  -23  -15    4 o  161.037   7.6384  299.413   28.118  300.067   38.708  298.682   40.913  160.686   10.567  160.175   11.213 0.5104828 15.40740 
1 1 1  -23  -15    5 o  198.263   8.0335  454.056   36.437  436.315   50.585  473.189   52.530  193.573   11.450  201.624   11.412 -8.050613 16.16588 
1 1 1  -23  -15    6 o  117.697   7.7186  160.431   20.711  152.516   27.598  170.635   31.336  114.203   10.665  120.673   11.465 -6.470253 15.65843 
1 1 1  -23  -15    7 o  325.553   9.9047  1229.41   73.835  1246.61  102.880  1211.13  106.027  326.019   13.797  320.988   14.446 5.030640 19.97565 
1 1 1  -23  -15    8 o  188.751   8.1393  412.405   35.136  443.338   48.299  377.634   51.209  194.986   10.848  179.391   12.531 15.59573 16.57423 
1 1 1  -23  -15    9 o   98.020   12.816  114.263   28.110   0.0000   0.0000  114.263   28.110  ?   ?    98.020   12.816 0.000000 12.81614 
1 1 1  -23  -15   11 o  176.395   8.1720  360.941   32.956  313.272   44.893  416.655   48.532  163.137   12.090  188.562   11.279 -25.42537 16.53416 
1 1 1  -23  -15   12 o  155.698   7.5527  281.082   26.877   0.0000   0.0000  281.082   26.877  ?   ?   155.698   7.5527 0.000000 7.552680 
1 1 1  -23  -15   13 o  204.558   8.2093  486.180   38.418   0.0000   0.0000  486.180   38.418  ?   ?   204.558   8.2093 0.000000 8.209259 
1 1 1  -23  -15   14 o   94.089   8.4624  103.700   18.058   0.0000   0.0000  103.700   18.058  ?   ?    94.089   8.4624 0.000000 8.462390 
1 1 1  -23  -15   15 o  151.783   10.409  271.543   36.001   0.0000   0.0000  271.543   36.001  ?   ?   151.783   10.409 0.000000 10.40944 
1 1 1  -23  -15   16 o  232.391   11.182  640.334   59.397   0.0000   0.0000  640.334   59.397  ?   ?   232.391   11.182 0.000000 11.18212 
1 1 1  -23  -15   17 o   37.438   11.799   16.666   11.310   0.0000   0.0000   16.666   11.310  ?   ?    37.438   11.799 0.000000 11.79904 
1 1 1  -23  -15   18 o   36.330   11.960   15.478   11.536   0.0000   0.0000   15.478   11.536  ?   ?    36.330   11.960 0.000000 11.96001 
1 1 1  -23  -15   19 o   69.667   8.8119   58.373   13.759   0.0000   0.0000   58.373   13.759  ?   ?    69.667   8.8119 0.000000 8.811941 
1 1 1  -23  -15   20 o  121.365   14.428  189.109   39.358   0.0000   0.0000  189.109   39.358  ?   ?   121.365   14.428 0.000000 14.42848 
1 1 1  -23  -15   21 o   66.541   9.5404   54.523   14.137   0.0000   0.0000   54.523   14.137  ?   ?    66.541   9.5404 0.000000 9.540408 
1 1 1  -23  -15   22 o   60.662   9.8103   46.033   13.177   0.0000   0.0000   46.033   13.177  ?   ?    60.662   9.8103 0.000000 9.810332 
1 1 1  -23  -15   23 o   87.760   16.908  111.079   32.784   0.0000   0.0000  111.079   32.784  ?   ?    87.760   16.908 0.000000 16.90842 
1 1 1  -23  -15   24 o   31.911   10.601   12.791   9.0579   0.0000   0.0000   12.791   9.0579  ?   ?    31.911   10.601 0.000000 10.60127 
1 1 1  -23  -15   25 o   52.470   10.803   36.652   12.561   0.0000   0.0000   36.652   12.561  ?   ?    52.470   10.803 0.000000 10.80312 
1 1 1  -23  -15   26 o   21.271   9.4918  -1.5774   9.4127   0.0000   0.0000  -1.5774   9.4127  ?   ?    21.271   9.4918 0.000000 9.491850 
1 1 1  -23  -15   27 o   24.948   10.732   2.6075   11.084   0.0000   0.0000   2.6075   11.084  ?   ?    24.948   10.732 0.000000 10.73186 
1 1 1  -23  -15   28 o  100.097   8.5900  129.042   19.521   0.0000   0.0000  129.042   19.521  ?   ?   100.097   8.5900 0.000000 8.589959 
1 1 1  -23  -15   29 o   52.939   11.125   40.094   13.071   0.0000   0.0000   40.094   13.071  ?   ?    52.939   11.125 0.000000 11.12466 
1 1 1  -23  -15   30 o   31.635   12.181   13.951   12.463   0.0000   0.0000   13.951   12.463  ?   ?    31.635   12.181 0.000000 12.18063 
1 1 1  -23  -14    1 o  334.812   9.8972  1294.17   75.881  1287.82  106.828  1300.63  107.803  332.789   14.034  334.423   14.093 -1.634277 19.88928 
1 1 1  -23  -14    2 o  201.991   7.9995  470.453   36.969  464.716   51.590  476.508   53.002  200.165   11.289  202.662   11.455 -2.496353 16.08255 
1 1 1  -23  -14    3 o  169.121   7.7108  329.961   29.816  280.295   41.333  383.846   43.052  155.163   11.706  181.986   10.362 -26.82281 15.63382 
1 1 1  -23  -14    4 o  107.649   7.5301  134.072   18.465  144.207   25.326  122.569   26.981  111.279   10.036  102.202   11.728 9.076752 15.43569 
1 1 1  -23  -14    5 o   73.809   7.8501   63.478   13.079   82.965   18.232   42.817   18.773   84.202   9.6175   59.444   14.007 24.75832 16.99118 
1 1 1  -23  -14    6 o  125.056   7.5444  180.883   21.528  182.421   29.497  179.132   31.491  125.091   10.379  123.775   11.220 1.315666 15.28480 
1 1 1  -23  -14    7 o  207.314   8.2014  496.871   38.901  432.204   53.406  569.956   56.776  192.325   12.176  221.257   11.230 -28.93243 16.56402 
1 1 1  -23  -14    8 o  225.704   8.4590  589.475   43.690  551.283   60.277  631.751   63.418  217.164   12.156  232.597   11.933 -15.43349 17.03469 
1 1 1  -23  -14   10 o  213.251   12.369  533.451   60.210   0.0000   0.0000  533.451   60.210  ?   ?   213.251   12.369 0.000000 12.36933 
1 1 1  -23  -14   11 o  132.196   12.082  205.997   36.210   0.0000   0.0000  205.997   36.210  ?   ?   132.196   12.082 0.000000 12.08177 
1 1 1  -23  -14   12 o  212.885   12.541  533.633   60.932   0.0000   0.0000  533.633   60.932  ?   ?   212.885   12.541 0.000000 12.54099 
1 1 1  -23  -14   13 o  177.463   7.6476  365.178   31.039   0.0000   0.0000  365.178   31.039  ?   ?   177.463   7.6476 0.000000 7.647595 
1 1 1  -23  -14   14 o   51.122   11.699   31.892   13.413   0.0000   0.0000   31.892   13.413  ?   ?    51.122   11.699 0.000000 11.69853 
1 1 1  -23  -14   15 o  194.859   10.401  446.024   46.294   0.0000   0.0000  446.024   46.294  ?   ?   194.859   10.401 0.000000 10.40129 
1 1 1  -23  -14   16 o   56.056   12.868   38.841   16.186   0.0000   0.0000   38.841   16.186  ?   ?    56.056   12.868 0.000000 12.86828 
1 1 1  -23  -14   17 o  168.334   7.6739  330.826   29.536   0.0000   0.0000  330.826   29.536  ?   ?   168.334   7.6739 0.000000 7.673946 
1 1 1  -23  -14   18 o  310.618   9.7685  1142.77   69.473   0.0000   0.0000  1142.77   69.473  ?   ?   310.618   9.7685 0.000000 9.768545 
1 1 1  -23  -14   19 o  110.135   7.8754  143.264   19.752   0.0000   0.0000  143.264   19.752  ?   ?   110.135   7.8754 0.000000 7.875386 
1 1 1  -23  -14   20 o   77.978   8.6592   73.050   15.219   0.0000   0.0000   73.050   15.219  ?   ?    77.978   8.6592 0.000000 8.659210 
1 1 1  -23  -14   21 o   30.866   10.814   10.734   9.4483   0.0000   0.0000   10.734   9.4483  ?   ?    30.866   10.814 0.000000 10.81402 
1 1 1  -23  -14   22 o  142.447   7.8836  243.078   25.644   0.0000   0.0000  243.078   25.644  ?   ?   142.447   7.8836 0.000000 7.883565 
1 1 1  -23  -14   23 o   56.070   17.974   46.839   26.151   0.0000   0.0000   46.839   26.151  ?   ?    56.070   17.974 0.000000 17.97393 
1 1 1  -23  -14   24 o  103.188   15.978  151.924   36.575   0.0000   0.0000  151.924   36.575  ?   ?   103.188   15.978 0.000000 15.97796 
1 1 1  -23  -14   25 o   18.846   8.6654  -4.8862   8.5863   0.0000   0.0000  -4.8862   8.5863  ?   ?    18.846   8.6654 0.000000 8.665424 
1 1 1  -23  -14   26 o   26.462   10.680   5.9942   9.9931   0.0000   0.0000   5.9942   9.9931  ?   ?    26.462   10.680 0.000000 10.67974 
1 1 1  -23  -14   27 o   95.767   8.3029  115.151   18.048   0.0000   0.0000  115.151   18.048  ?   ?    95.767   8.3029 0.000000 8.302869 
1 1 1  -23  -14   28 o   39.620   12.757   23.116   13.163   0.0000   0.0000   23.116   13.163  ?   ?    39.620   12.757 0.000000 12.75663 
1 1 1  -23  -14   30 o   54.829   10.614   42.233   12.859   0.0000   0.0000   42.233   12.859  ?   ?    54.829   10.614 0.000000 10.61385 
1 1 1  -23  -13    1 o  370.406   14.908  1596.17  126.334  1596.17  126.334   0.0000   0.0000  370.406   14.908  ?   ?  0.000000 14.90844 
1 1 1  -23  -13    2 o  368.405   10.484  1567.96   88.456  1450.98  124.444  1687.43  125.757  352.771   15.425  380.874   14.429 -28.10355 21.12191 
1 1 1  -23  -13    3 o  109.493   7.3735  138.553   18.400  137.222   25.670  139.959   26.388  108.516   10.448  109.570   10.639 -1.053802 14.91155 
1 1 1  -23  -13    4 o  156.539   7.5761  282.726   27.107  291.772   37.939  273.292   38.742  158.559   10.497  153.320   11.098 5.239075 15.27550 
1 1 1  -23  -13    5 f   50.115   9.6206   29.965   10.651   25.228   14.028   36.412   16.366   45.947   12.829   54.894   13.173 -8.946991 18.38838 
1 1 1  -23  -13    6 o  247.005   8.6354  704.867   48.823  675.712   68.155  735.597   69.971  240.835   12.386  251.372   12.179 -10.53740 17.37070 
1 1 1  -23  -13    7 o  256.800   8.7723  762.449   51.567  727.175   71.861  799.895   74.040  249.640   12.597  261.937   12.365 -12.29700 17.65201 
1 1 1  -23  -13    8 o   36.029   12.000   14.324   11.605   14.324   11.605   0.0000   0.0000   36.029   12.000  ?   ?  0.000000 12.00021 
1 1 1  -23  -13    9 o   27.597   11.090   4.1923   10.725   1.4563   14.448   7.5500   16.005   29.662   12.486   34.317   13.628 -4.654945 18.48326 
1 1 1  -23  -13   10 o  168.588   11.890  333.073   45.657   0.0000   0.0000  333.073   45.657  ?   ?   168.588   11.890 0.000000 11.88979 
1 1 1  -23  -13   11 o  269.074   13.244  851.088   81.441   0.0000   0.0000  851.088   81.441  ?   ?   269.074   13.244 0.000000 13.24372 
1 1 1  -23  -13   12 o   29.118   11.750   4.5592   12.095  -5.1732   16.479   15.925   17.808   28.555   12.661   40.378   14.763 -11.82335 19.44873 
1 1 1  -23  -13   13 o  172.433   7.7220  344.680   30.447   0.0000   0.0000  344.680   30.447  ?   ?   172.433   7.7220 0.000000 7.721962 
1 1 1  -23  -13   14 o  225.439   10.954  596.132   56.442   0.0000   0.0000  596.132   56.442  ?   ?   225.439   10.954 0.000000 10.95406 
1 1 1  -23  -13   15 o   92.083   8.2640   99.219   17.259   0.0000   0.0000   99.219   17.259  ?   ?    92.083   8.2640 0.000000 8.263972 
1 1 1  -23  -13   16 o  184.714   10.388  401.703   43.812   0.0000   0.0000  401.703   43.812  ?   ?   184.714   10.388 0.000000 10.38848 
1 1 1  -23  -13   17 o   87.957   9.8552   91.966   19.531   0.0000   0.0000   91.966   19.531  ?   ?    87.957   9.8552 0.000000 9.855229 
1 1 1  -23  -13   18 o   27.421   10.856   5.2484   10.126   0.0000   0.0000   5.2484   10.126  ?   ?    27.421   10.856 0.000000 10.85606 
1 1 1  -23  -13   19 o   81.867   8.3733   79.638   15.493   0.0000   0.0000   79.638   15.493  ?   ?    81.867   8.3733 0.000000 8.373256 
1 1 1  -23  -13   20 f  102.906   7.8702  125.509   18.425   0.0000   0.0000  125.509   18.425  ?   ?   102.906   7.8702 0.000000 7.870183 
1 1 1  -23  -13   21 o   82.723   8.5633   82.322   16.005   0.0000   0.0000   82.322   16.005  ?   ?    82.723   8.5633 0.000000 8.563345 
1 1 1  -23  -13   22 f   74.625   8.4870   67.489   14.261   0.0000   0.0000   67.489   14.261  ?   ?    74.625   8.4870 0.000000 8.486961 
1 1 1  -23  -13   23 o   55.909   10.227   39.533   12.625   0.0000   0.0000   39.533   12.625  ?   ?    55.909   10.227 0.000000 10.22714 
1 1 1  -23  -13   24 o   37.222   15.626   11.505   22.532   0.0000   0.0000   11.505   22.532  ?   ?    37.222   15.626 0.000000 15.62603 
1 1 1  -23  -13   25 o   38.569   16.006   15.603   23.243   0.0000   0.0000   15.603   23.243  ?   ?    38.569   16.006 0.000000 16.00598 
1 1 1  -23  -13   26 o   64.209   9.4863   52.810   13.544   0.0000   0.0000   52.810   13.544  ?   ?    64.209   9.4863 0.000000 9.486300 
1 1 1  -23  -13   27 o   45.370   12.738   29.317   13.789   0.0000   0.0000   29.317   13.789  ?   ?    45.370   12.738 0.000000 12.73838 
1 1 1  -23  -13   29 o   32.666   12.050   14.495   11.906   0.0000   0.0000   14.495   11.906  ?   ?    32.666   12.050 0.000000 12.04964 
1 1 1  -23  -13   30 o   44.422   11.584   28.833   11.917   0.0000   0.0000   28.833   11.917  ?   ?    44.422   11.584 0.000000 11.58430 
1 1 1  -23  -12    1 o  441.542   16.799  2273.31  169.730  2273.31  169.730   0.0000   0.0000  441.542   16.799  ?   ?  0.000000 16.79892 
1 1 1  -23  -12    2 o  130.740   10.412  198.435   30.949  198.435   30.949   0.0000   0.0000  130.740   10.412  ?   ?  0.000000 10.41208 
1 1 1  -23  -12    3 f  130.935   7.4619  197.851   22.305  206.949   30.934  187.999   32.191  133.540   10.182  127.078   11.164 6.461594 15.10929 
1 1 1  -23  -12    4 o  325.977   9.7895  1227.25   73.073  1164.57  102.617  1291.72  104.080  316.220   14.192  333.262   13.652 -17.04147 19.69239 
1 1 1  -23  -12    5 o  252.219   8.6835  734.216   50.133  710.154   70.158  759.322   71.663  247.156   12.422  255.634   12.264 -8.477478 17.45644 
1 1 1  -23  -12    6 o  115.075   7.5600  153.168   19.833  169.185   27.266  135.169   28.903  120.588   9.9516  107.309   11.952 13.27876 15.55233 
1 1 1  -23  -12    7 o  209.402   11.476  510.179   54.881  510.179   54.881   0.0000   0.0000  209.402   11.476  ?   ?  0.000000 11.47636 
1 1 1  -23  -12    8 f  101.408   7.7452  119.267   17.869  130.324   24.637  106.994   25.956  105.577   10.311   95.166   12.176 10.41125 15.95515 
1 1 1  -23  -12    9 o  242.168   8.6264  678.526   47.813  655.199   66.445  703.576   68.856  236.833   12.280  245.443   12.276 -8.610443 17.36419 
1 1 1  -23  -12   10 o  166.412   11.512  323.843   43.648   0.0000   0.0000  323.843   43.648  ?   ?   166.412   11.512 0.000000 11.51241 
1 1 1  -23  -12   11 o   55.651   15.194   37.718   19.924   0.0000   0.0000   37.718   19.924  ?   ?    55.651   15.194 0.000000 15.19410 
1 1 1  -23  -12   12 o  225.676   12.657  598.186   65.217   0.0000   0.0000  598.186   65.217  ?   ?   225.676   12.657 0.000000 12.65670 
1 1 1  -23  -12   13 o   15.369   7.5921 -21.7280   9.7510 -15.3053   13.246 -29.3259   14.407   21.462   10.155   19.197   9.4337 2.264650 13.86107 
1 1 1  -23  -12   14 o  105.705   13.005  133.454   30.850   0.0000   0.0000  133.454   30.850  ?   ?   105.705   13.005 0.000000 13.00475 
1 1 1  -23  -12   15 o   63.107   8.1900   46.943   11.569   0.0000   0.0000   46.943   11.569  ?   ?    63.107   8.1900 0.000000 8.190015 
1 1 1  -23  -12   16 o  198.341   7.9938  457.681   36.272   0.0000   0.0000  457.681   36.272  ?   ?   198.341   7.9938 0.000000 7.993808 
1 1 1  -23  -12   17 o  178.606   10.273  376.235   41.884   0.0000   0.0000  376.235   41.884  ?   ?   178.606   10.273 0.000000 10.27280 
1 1 1  -23  -12   18 o  145.124   9.8604  249.363   32.610   0.0000   0.0000  249.363   32.610  ?   ?   145.124   9.8604 0.000000 9.860388 
1 1 1  -23  -12   19 o   35.134   11.363   14.535   10.436   0.0000   0.0000   14.535   10.436  ?   ?    35.134   11.363 0.000000 11.36263 
1 1 1  -23  -12   20 o   60.388   9.3444   44.269   12.519   0.0000   0.0000   44.269   12.519  ?   ?    60.388   9.3444 0.000000 9.344430 
1 1 1  -23  -12   21 o   44.400   10.646   24.787   10.696   0.0000   0.0000   24.787   10.696  ?   ?    44.400   10.646 0.000000 10.64623 
1 1 1  -23  -12   22 o   56.273   10.230   39.545   12.711   0.0000   0.0000   39.545   12.711  ?   ?    56.273   10.230 0.000000 10.22990 
1 1 1  -23  -12   23 o   80.123   8.7198   78.241   15.758   0.0000   0.0000   78.241   15.758  ?   ?    80.123   8.7198 0.000000 8.719778 
1 1 1  -23  -12   24 o   21.162   9.3726  -1.7420   9.0041   0.0000   0.0000  -1.7420   9.0041  ?   ?    21.162   9.3726 0.000000 9.372605 
1 1 1  -23  -12   25 o   28.025   13.163 -13.5596   21.519   0.0000   0.0000 -13.5596   21.519  ?   ?    28.025   13.163 0.000000 13.16301 
1 1 1  -23  -12   26 f   57.847   18.933   56.292   28.926   0.0000   0.0000   56.292   28.926  ?   ?    57.847   18.933 0.000000 18.93252 
1 1 1  -23  -12   27 o   93.681   18.471  141.236   38.257   0.0000   0.0000  141.236   38.257  ?   ?    93.681   18.471 0.000000 18.47063 
1 1 1  -23  -12   28 o   55.954   12.089   43.807   15.054   0.0000   0.0000   43.807   15.054  ?   ?    55.954   12.089 0.000000 12.08924 
1 1 1  -23  -12   29 o   28.563   11.405   8.7425   11.268   0.0000   0.0000   8.7425   11.268  ?   ?    28.563   11.405 0.000000 11.40470 
1 1 1  -23  -12   30 o   45.942   13.437   32.748   15.044   0.0000   0.0000   32.748   15.044  ?   ?    45.942   13.437 0.000000 13.43675 
1 1 1  -23  -11    1 o  135.687   10.439  213.477   32.222  213.477   32.222   0.0000   0.0000  135.687   10.439  ?   ?  0.000000 10.43900 
1 1 1  -23  -11    2 o  187.143   10.987  405.568   46.929  405.568   46.929   0.0000   0.0000  187.143   10.987  ?   ?  0.000000 10.98705 
1 1 1  -23  -11    3 o  250.196   12.138  725.653   69.410  725.653   69.410   0.0000   0.0000  250.196   12.138  ?   ?  0.000000 12.13772 
1 1 1  -23  -11    4 f   38.458   10.224   17.670   9.1678   20.014   11.919   14.274   14.347   41.173   11.936   37.606   13.313 3.567333 17.88047 
1 1 1  -23  -11    5 o  247.371   8.6031  705.965   48.713  674.090   68.217  739.129   69.583  240.875   12.396  252.344   12.063 -11.46890 17.29675 
1 1 1  -23  -11    6 o   38.097   10.503   17.296   9.4685   10.633   12.383   26.677   14.692   33.659   12.310   47.220   13.109 -13.56074 17.98274 
1 1 1  -23  -11    7 o  346.542   10.211  1390.21   81.031  1376.23  113.814  1404.59  115.393  343.080   14.504  346.578   14.556 -3.498383 20.54855 
1 1 1  -23  -11    8 o  229.160   8.4454  606.857   44.291  622.619   62.150  590.592   63.135  231.247   11.762  225.046   12.284 6.200424 17.00764 
1 1 1  -23  -11    9 o  202.441   11.831  478.128   54.665   0.0000   0.0000  478.128   54.665  ?   ?   202.441   11.831 0.000000 11.83068 
1 1 1  -23  -11   10 o  120.851   7.6400  169.159   21.058  162.321   29.371  176.392   30.208  117.713   11.012  122.788   10.843 -5.075287 15.45409 
1 1 1  -23  -11   11 o  182.729   8.0940  386.465   33.821  392.380   47.079  380.156   48.619  183.302   11.258  180.240   11.832 3.062531 16.33225 
1 1 1  -23  -11   12 o  176.422   11.781  364.639   47.373   0.0000   0.0000  364.639   47.373  ?   ?   176.422   11.781 0.000000 11.78083 
1 1 1  -23  -11   13 o  239.272   12.890  673.373   70.441   0.0000   0.0000  673.373   70.441  ?   ?   239.272   12.890 0.000000 12.88961 
1 1 1  -23  -11   14 o   64.564   10.311   49.720   14.749   49.093   19.686   50.522   22.267   63.320   13.940   63.987   15.373 -0.6675758 20.75207 
1 1 1  -23  -11   15 o  212.616   8.1179  524.752   39.495   0.0000   0.0000  524.752   39.495  ?   ?   212.616   8.1179 0.000000 8.117892 
1 1 1  -23  -11   16 o   63.079   9.8931   47.539   13.836   0.0000   0.0000   47.539   13.836  ?   ?    63.079   9.8931 0.000000 9.893057 
1 1 1  -23  -11   17 o  286.011   9.3829  957.691   61.437   0.0000   0.0000  957.691   61.437  ?   ?   286.011   9.3829 0.000000 9.382854 
1 1 1  -23  -11   18 o  131.501   9.8278  204.563   29.413   0.0000   0.0000  204.563   29.413  ?   ?   131.501   9.8278 0.000000 9.827848 
1 1 1  -23  -11   19 o   69.658   11.068   59.152   17.084   0.0000   0.0000   59.152   17.084  ?   ?    69.658   11.068 0.000000 11.06834 
1 1 1  -23  -11   20 o   76.026   8.5500   69.009   14.643   0.0000   0.0000   69.009   14.643  ?   ?    76.026   8.5500 0.000000 8.549995 
1 1 1  -23  -11   21 o  134.553   7.6905  214.091   23.623   0.0000   0.0000  214.091   23.623  ?   ?   134.553   7.6905 0.000000 7.690515 
1 1 1  -23  -11   22 o   27.727   10.790   6.5379   9.8580   0.0000   0.0000   6.5379   9.8580  ?   ?    27.727   10.790 0.000000 10.79026 
1 1 1  -23  -11   23 f   11.397   5.6731 -14.5058   5.8548   0.0000   0.0000 -14.5058   5.8548  ?   ?    11.397   5.6731 0.000000 5.673101 
1 1 1  -23  -11   24 o   39.416   11.160   20.137   10.538   0.0000   0.0000   20.137   10.538  ?   ?    39.416   11.160 0.000000 11.15960 
1 1 1  -23  -11   25 o   60.719   9.8461   46.773   13.236   0.0000   0.0000   46.773   13.236  ?   ?    60.719   9.8461 0.000000 9.846088 
1 1 1  -23  -11   26 o   47.520   18.774   34.200   30.228   0.0000   0.0000   34.200   30.228  ?   ?    47.520   18.774 0.000000 18.77427 
1 1 1  -23  -11   28 f   72.003   9.3088   66.568   15.006   0.0000   0.0000   66.568   15.006  ?   ?    72.003   9.3088 0.000000 9.308832 
1 1 1  -23  -11   29 o   49.282   11.157   33.746   12.310   0.0000   0.0000   33.746   12.310  ?   ?    49.282   11.157 0.000000 11.15655 
1 1 1  -23  -11   30 f   47.708   12.393   33.467   13.674   0.0000   0.0000   33.467   13.674  ?   ?    47.708   12.393 0.000000 12.39287 
1 1 1  -23  -10    1 o  196.673   11.151  447.529   50.069  447.529   50.069   0.0000   0.0000  196.673   11.151  ?   ?  0.000000 11.15078 
1 1 1  -23  -10    2 o   82.040   10.784   78.940   19.791   78.940   19.791   0.0000   0.0000   82.040   10.784  ?   ?  0.000000 10.78383 
1 1 1  -23  -10    3 o  172.080   10.815  343.047   42.446  343.047   42.446   0.0000   0.0000  172.080   10.815  ?   ?  0.000000 10.81464 
1 1 1  -23  -10    4 o  179.417   7.7758  371.064   31.906  372.240   44.645  369.836   45.614  179.214   10.919  178.581   11.199 0.6328430 15.64048 
1 1 1  -23  -10    5 o  195.239   7.9710  439.528   35.601  448.375   49.810  430.289   50.903  196.656   11.094  192.536   11.586 4.119461 16.04104 
1 1 1  -23  -10    6 o  315.667   13.676  1160.34   98.729  1160.34   98.729   0.0000   0.0000  315.667   13.676  ?   ?  0.000000 13.67567 
1 1 1  -23  -10    7 o  398.028   11.126  1835.98  101.418  1851.69  142.763  1819.97  144.100  397.591   15.694  394.006   15.987 3.584869 22.40272 
1 1 1  -23  -10    8 o  170.708   11.358  339.388   44.196   0.0000   0.0000  339.388   44.196  ?   ?   170.708   11.358 0.000000 11.35814 
1 1 1  -23  -10    9 o   63.855   8.6872   47.931   12.387   45.990   16.602   50.368   18.605   61.861   12.141   64.641   13.006 -2.780064 17.79202 
1 1 1  -23  -10   10 o  104.692   7.7166  127.103   18.390  101.274   25.101  157.026   27.018   92.524   12.126  115.955   10.270 -23.43102 15.89070 
1 1 1  -23  -10   11 o  245.659   8.7592  698.670   49.249  678.680   68.582  719.955   70.767  240.892   12.461  248.119   12.482 -7.227112 17.63737 
1 1 1  -23  -10   12 o  184.978   12.064  400.773   50.877   0.0000   0.0000  400.773   50.877  ?   ?   184.978   12.064 0.000000 12.06364 
1 1 1  -23  -10   13 o   93.979   13.110  105.405   27.476   0.0000   0.0000  105.405   27.476  ?   ?    93.979   13.110 0.000000 13.10969 
1 1 1  -23  -10   14 o  108.032   12.684  138.710   30.814   0.0000   0.0000  138.710   30.814  ?   ?   108.032   12.684 0.000000 12.68356 
1 1 1  -23  -10   15 o  129.172   8.1567  194.077   24.030  190.083   32.458  198.921   35.747  126.997   11.266  129.646   12.170 -2.649132 16.58382 
1 1 1  -23  -10   16 o  302.121   9.3971  1064.59   65.005   0.0000   0.0000  1064.59   65.005  ?   ?   302.121   9.3971 0.000000 9.397134 
1 1 1  -23  -10   17 o  270.444   12.127  866.963   74.993   0.0000   0.0000  866.963   74.993  ?   ?   270.444   12.127 0.000000 12.12700 
1 1 1  -23  -10   18 o  138.682   7.7182  224.571   24.441   0.0000   0.0000  224.571   24.441  ?   ?   138.682   7.7182 0.000000 7.718194 
1 1 1  -23  -10   19 o   75.655   10.818   69.268   18.229   0.0000   0.0000   69.268   18.229  ?   ?    75.655   10.818 0.000000 10.81828 
1 1 1  -23  -10   20 o  279.539   12.451  951.390   79.588   0.0000   0.0000  951.390   79.588  ?   ?   279.539   12.451 0.000000 12.45084 
1 1 1  -23  -10   21 o   79.386   8.2099   75.186   14.726   0.0000   0.0000   75.186   14.726  ?   ?    79.386   8.2099 0.000000 8.209929 
1 1 1  -23  -10   22 o   57.368   9.3964   40.393   11.930   0.0000   0.0000   40.393   11.930  ?   ?    57.368   9.3964 0.000000 9.396373 
1 1 1  -23  -10   23 o   85.817   8.3039   88.786   16.133   0.0000   0.0000   88.786   16.133  ?   ?    85.817   8.3039 0.000000 8.303942 
1 1 1  -23  -10   24 f   91.569   8.2922  101.673   17.218   0.0000   0.0000  101.673   17.218  ?   ?    91.569   8.2922 0.000000 8.292182 
1 1 1  -23  -10   25 o   36.245   15.584   7.9284   23.351   0.0000   0.0000   7.9284   23.351  ?   ?    36.245   15.584 0.000000 15.58423 
1 1 1  -23  -10   26 o   74.166   18.699   86.890   31.779   0.0000   0.0000   86.890   31.779  ?   ?    74.166   18.699 0.000000 18.69875 
1 1 1  -23  -10   27 o   39.713   17.106   15.200   28.233   0.0000   0.0000   15.200   28.233  ?   ?    39.713   17.106 0.000000 17.10620 
1 1 1  -23  -10   28 f   49.955   18.442   42.446   27.899   0.0000   0.0000   42.446   27.899  ?   ?    49.955   18.442 0.000000 18.44207 
1 1 1  -23  -10   29 o   30.685   11.254   11.780   10.360   0.0000   0.0000   11.780   10.360  ?   ?    30.685   11.254 0.000000 11.25364 
1 1 1  -23  -10   30 o   78.413   8.9546   79.555   15.808   0.0000   0.0000   79.555   15.808  ?   ?    78.413   8.9546 0.000000 8.954607 
1 1 1  -23   -9    1 o  404.719   11.095  1889.90  102.842  1963.58  145.462  1816.27  145.420  411.277   15.456  395.320   16.080 15.95679 22.30343 
1 1 1  -23   -9    2 o  199.235   11.214  459.368   51.009  459.368   51.009   0.0000   0.0000  199.235   11.214  ?   ?  0.000000 11.21352 
1 1 1  -23   -9    3 o  359.417   14.670  1500.86  120.619  1500.86  120.619   0.0000   0.0000  359.417   14.670  ?   ?  0.000000 14.67005 
1 1 1  -23   -9    4 o  415.661   16.160  2014.32  153.689  2014.32  153.689   0.0000   0.0000  415.661   16.160  ?   ?  0.000000 16.15969 
1 1 1  -23   -9    5 o  129.047   10.326  193.403   30.292  193.403   30.292   0.0000   0.0000  129.047   10.326  ?   ?  0.000000 10.32576 
1 1 1  -23   -9    6 o  159.470   7.6038  293.360   27.718  320.891   39.025  265.334   39.375  166.377   10.282  151.013   11.459 15.36382 15.39599 
1 1 1  -23   -9    7 o  103.291   11.168  124.895   26.025   0.0000   0.0000  124.895   26.025  ?   ?   103.291   11.168 0.000000 11.16829 
1 1 1  -23   -9    8 o  258.347   8.8378  771.107   52.264  733.512   73.255  810.085   74.589  250.882   12.779  263.818   12.368 -12.93593 17.78375 
1 1 1  -23   -9    9 o  276.960   9.1471  887.141   57.996  846.360   81.390  929.209   82.663  269.202   13.229  282.260   12.808 -13.05844 18.41370 
1 1 1  -23   -9   10 o  339.144   10.159  1333.44   78.896  1281.15  110.730  1387.35  112.442  330.411   14.655  344.054   14.287 -13.64291 20.46713 
1 1 1  -23   -9   11 o  130.991   7.8443  198.699   23.448  198.476   31.706  198.969   34.834  130.349   10.705  130.254   11.794 0.9571838E-01 15.92731 
1 1 1  -23   -9   12 o  172.265   8.0647  343.465   31.760  340.690   43.377  346.672   46.630  170.821   11.138  172.102   11.892 -1.281052 16.29321 
1 1 1  -23   -9   13 f  134.761   12.016  213.590   36.731   0.0000   0.0000  213.590   36.731  ?   ?   134.761   12.016 0.000000 12.01567 
1 1 1  -23   -9   14 f  402.497   16.654  1933.33  153.333   0.0000   0.0000  1933.33  153.333  ?   ?   402.497   16.654 0.000000 16.65373 
1 1 1  -23   -9   15 o  112.677   8.4552  147.952   21.681  198.135   29.786   91.407   31.618  130.076   10.067   86.159   16.610 43.91703 19.42292 
1 1 1  -23   -9   16 o  246.241   13.260  718.831   74.577   0.0000   0.0000  718.831   74.577  ?   ?   246.241   13.260 0.000000 13.26023 
1 1 1  -23   -9   17 o  189.876   7.8805  419.320   34.228   0.0000   0.0000  419.320   34.228  ?   ?   189.876   7.8805 0.000000 7.880515 
1 1 1  -23   -9   18 o  182.656   7.9983  389.290   33.410   0.0000   0.0000  389.290   33.410  ?   ?   182.656   7.9983 0.000000 7.998305 
1 1 1  -23   -9   19 o  150.277   9.7556  267.432   33.427   0.0000   0.0000  267.432   33.427  ?   ?   150.277   9.7556 0.000000 9.755598 
1 1 1  -23   -9   20 o  154.129   9.9421  283.373   34.941   0.0000   0.0000  283.373   34.941  ?   ?   154.129   9.9421 0.000000 9.942080 
1 1 1  -23   -9   21 o  108.372   7.7629  138.834   19.158   0.0000   0.0000  138.834   19.158  ?   ?   108.372   7.7629 0.000000 7.762866 
1 1 1  -23   -9   22 o   51.147   9.9793   32.462   11.281   0.0000   0.0000   32.462   11.281  ?   ?    51.147   9.9793 0.000000 9.979310 
1 1 1  -23   -9   23 o  120.200   7.8032  172.325   21.386   0.0000   0.0000  172.325   21.386  ?   ?   120.200   7.8032 0.000000 7.803151 
1 1 1  -23   -9   24 o   54.323   10.284   37.295   12.338   0.0000   0.0000   37.295   12.338  ?   ?    54.323   10.284 0.000000 10.28359 
1 1 1  -23   -9   25 o   40.384   16.572   16.535   24.540   0.0000   0.0000   16.535   24.540  ?   ?    40.384   16.572 0.000000 16.57154 
1 1 1  -23   -9   26 o   54.483   11.361   39.118   13.729   0.0000   0.0000   39.118   13.729  ?   ?    54.483   11.361 0.000000 11.36098 
1 1 1  -23   -9   27 o   49.069   10.572   31.594   11.541   0.0000   0.0000   31.594   11.541  ?   ?    49.069   10.572 0.000000 10.57204 
1 1 1  -23   -9   28 o   36.355   15.756   10.731   24.246   0.0000   0.0000   10.731   24.246  ?   ?    36.355   15.756 0.000000 15.75623 
1 1 1  -23   -9   29 o   44.255   11.514   27.286   11.790   0.0000   0.0000   27.286   11.790  ?   ?    44.255   11.514 0.000000 11.51354 
1 1 1  -23   -9   30 o   76.320   8.7195   74.629   14.982   0.0000   0.0000   74.629   14.982  ?   ?    76.320   8.7195 0.000000 8.719502 
1 1 1  -23   -8    1 o  562.641   14.184  3664.16  182.804  3489.89  258.512  3838.46  258.537  546.103   20.687  573.304   19.701 -27.20087 28.56683 
1 1 1  -23   -8    2 o  259.063   8.7002  773.025   51.596  751.412   72.844  794.786   73.093  254.750   12.511  262.080   12.199 -7.329910 17.47459 
1 1 1  -23   -8    3 o  393.940   15.568  1804.60  140.314  1804.60  140.314   0.0000   0.0000  393.940   15.568  ?   ?  0.000000 15.56788 
1 1 1  -23   -8    4 o  283.593   12.897  932.559   83.627  932.559   83.627   0.0000   0.0000  283.593   12.897  ?   ?  0.000000 12.89703 
1 1 1  -23   -8    6 o  352.630   10.267  1436.87   82.908  1404.60  116.890  1469.55  117.613  347.172   14.720  355.217   14.473 -8.045319 20.64397 
1 1 1  -23   -8    7 o  205.429   8.1259  486.904   38.192  473.347   53.549  500.940   54.487  201.853   11.621  207.702   11.488 -5.849228 16.34114 
1 1 1  -23   -8    8 o  222.609   8.3471  572.107   42.522  586.251   59.975  557.811   60.296  224.582   11.689  218.954   12.059 5.627884 16.79475 
1 1 1  -23   -8    9 o  283.356   9.2362  928.422   59.916  883.554   84.110  974.649   85.373  275.097   13.377  289.138   12.913 -14.04111 18.59256 
1 1 1  -23   -8   10 o  297.424   9.4816  1023.93   64.565  989.167   90.618  1059.78   92.017  290.820   13.630  301.158   13.362 -10.33765 19.08695 
1 1 1  -23   -8   11 o  197.182   8.2596  449.636   37.253  410.382   51.702  492.019   53.723  187.402   12.099  205.461   11.451 -18.05890 16.65913 
1 1 1  -23   -8   12 o  212.244   8.4405  521.284   40.986  501.047   56.778  543.303   59.225  207.071   12.012  215.647   12.028 -8.576416 16.99897 
1 1 1  -23   -8   13 o  239.809   8.8151  666.364   48.379  662.952   67.178  670.039   69.728  237.962   12.357  239.064   12.770 -1.102524 17.76949 
1 1 1  -23   -8   14 o  187.570   12.222  413.163   52.269   0.0000   0.0000  413.163   52.269  ?   ?   187.570   12.222 0.000000 12.22230 
1 1 1  -23   -8   15 o  198.068   12.421  461.792   56.113   0.0000   0.0000  461.792   56.113  ?   ?   198.068   12.421 0.000000 12.42072 
1 1 1  -23   -8   16 o  176.431   8.3343  361.854   33.613  368.451   46.174  354.417   49.027  176.952   11.444  173.131   12.436 3.820587 16.89991 
1 1 1  -23   -8   17 o  152.823   7.5188  271.384   26.260   0.0000   0.0000  271.384   26.260  ?   ?   152.823   7.5188 0.000000 7.518789 
1 1 1  -23   -8   18 o   64.625   8.2737   49.414   11.977   0.0000   0.0000   49.414   11.977  ?   ?    64.625   8.2737 0.000000 8.273668 
1 1 1  -23   -8   19 o  136.374   7.7596  217.634   24.159   0.0000   0.0000  217.634   24.159  ?   ?   136.374   7.7596 0.000000 7.759589 
1 1 1  -23   -8   20 o   97.879   9.9463  114.742   22.008   0.0000   0.0000  114.742   22.008  ?   ?    97.879   9.9463 0.000000 9.946275 
1 1 1  -23   -8   21 o   50.126   12.119   31.715   13.772   0.0000   0.0000   31.715   13.772  ?   ?    50.126   12.119 0.000000 12.11931 
1 1 1  -23   -8   22 o   47.768   10.332   28.483   10.985   0.0000   0.0000   28.483   10.985  ?   ?    47.768   10.332 0.000000 10.33247 
1 1 1  -23   -8   23 o  106.569   7.7251  135.306   18.744   0.0000   0.0000  135.306   18.744  ?   ?   106.569   7.7251 0.000000 7.725058 
1 1 1  -23   -8   24 o   93.237   8.2325  104.921   17.416   0.0000   0.0000  104.921   17.416  ?   ?    93.237   8.2325 0.000000 8.232519 
1 1 1  -23   -8   25 o   19.485   8.9207  -5.0315   8.9678   0.0000   0.0000  -5.0315   8.9678  ?   ?    19.485   8.9207 0.000000 8.920750 
1 1 1  -23   -8   26 o   21.192   9.2620  -0.5716   8.5273   0.0000   0.0000  -0.5716   8.5273  ?   ?    21.192   9.2620 0.000000 9.262048 
1 1 1  -23   -8   27 o   55.156   10.267   39.290   12.504   0.0000   0.0000   39.290   12.504  ?   ?    55.156   10.267 0.000000 10.26651 
1 1 1  -23   -8   29 o   52.338   20.026   52.084   33.541   0.0000   0.0000   52.084   33.541  ?   ?    52.338   20.026 0.000000 20.02574 
1 1 1  -23   -8   30 f   48.486   10.583   31.892   11.432   0.0000   0.0000   31.892   11.432  ?   ?    48.486   10.583 0.000000 10.58308 
1 1 1  -23   -7    1 o  294.019   9.2065  995.548   61.977  988.857   87.692  1002.23   87.607  292.323   13.119  294.318   13.017 -1.994904 18.48083 
1 1 1  -23   -7    2 o  277.176   8.9457  884.892   56.768  917.976   80.275  851.798   80.288  281.680   12.462  271.215   12.951 10.46530 17.97320 
1 1 1  -23   -7    3 f   55.626   11.952   37.085   14.787   37.085   14.787   0.0000   0.0000   55.626   11.952  ?   ?  0.000000 11.95211 
1 1 1  -23   -7    4 o  221.729   11.670  569.338   59.110  569.338   59.110   0.0000   0.0000  221.729   11.670  ?   ?  0.000000 11.66996 
1 1 1  -23   -7    5 o  472.113   17.763  2606.85  191.906  2606.85  191.906   0.0000   0.0000  472.113   17.763  ?   ?  0.000000 17.76312 
1 1 1  -23   -7    7 o  258.099   8.7941  768.786   51.957  768.733   73.149  768.840   73.812  257.217   12.442  257.203   12.556 0.1397705E-01 17.67690 
1 1 1  -23   -7    8 o  265.238   8.9436  812.501   54.303  767.867   76.499  857.836   77.097  256.750   13.040  271.609   12.415 -14.85904 18.00460 
1 1 1  -23   -7    9 o  291.088   9.3510  979.677   62.318  994.630   87.677  964.409   88.593  292.087   13.128  287.475   13.481 4.611969 18.81655 
1 1 1  -23   -7   10 o   44.723   10.464   24.083   10.537   27.396   13.290   18.477   17.290   47.651   12.135   41.947   14.633 5.704098 19.01033 
1 1 1  -23   -7   11 o  289.679   9.4205  971.526   62.476  966.043   87.525  977.222   89.207  287.434   13.319  289.018   13.501 -1.583435 18.96540 
1 1 1  -23   -7   12 f   22.425   9.7309  -1.3817   9.2707  -1.5474   11.633  -1.0933   15.347   25.184   10.914   29.299   12.616 -4.115046 16.68193 
1 1 1  -23   -7   13 o  155.648   8.0770  280.579   28.721  284.653   39.520  276.019   41.812  156.064   11.119  153.430   11.983 2.634872 16.34678 
1 1 1  -23   -7   14 o  116.698   8.2037  158.245   21.807  142.846   29.561  176.630   32.301  109.999   11.913  122.519   11.640 -12.51968 16.65533 
1 1 1  -23   -7   15 o   27.152   12.169  -6.6231   15.650   0.0000   0.0000  -6.6231   15.650  ?   ?    27.152   12.169 0.000000 12.16894 
1 1 1  -23   -7   17 o   59.681   11.007   43.027   14.504   42.445   19.505   43.748   21.693   58.531   14.589   59.300   15.709 -0.7696304 21.43849 
1 1 1  -23   -7   18 o  149.184   7.5319  259.136   25.675   0.0000   0.0000  259.136   25.675  ?   ?   149.184   7.5319 0.000000 7.531868 
1 1 1  -23   -7   19 o  143.173   7.5150  239.394   24.579   0.0000   0.0000  239.394   24.579  ?   ?   143.173   7.5150 0.000000 7.515032 
1 1 1  -23   -7   20 o   48.695   10.696   29.270   11.613   0.0000   0.0000   29.270   11.613  ?   ?    48.695   10.696 0.000000 10.69634 
1 1 1  -23   -7   21 o  117.934   9.6800  166.524   25.940   0.0000   0.0000  166.524   25.940  ?   ?   117.934   9.6800 0.000000 9.679958 
1 1 1  -23   -7   22 o  132.790   9.6479  212.123   29.169   0.0000   0.0000  212.123   29.169  ?   ?   132.790   9.6479 0.000000 9.647874 
1 1 1  -23   -7   23 o   48.787   10.092   29.754   10.914   0.0000   0.0000   29.754   10.914  ?   ?    48.787   10.092 0.000000 10.09172 
1 1 1  -23   -7   25 o   39.196   11.306   19.879   10.717   0.0000   0.0000   19.879   10.717  ?   ?    39.196   11.306 0.000000 11.30566 
1 1 1  -23   -7   26 o   20.133   8.9949  -2.3897   8.4789   0.0000   0.0000  -2.3897   8.4789  ?   ?    20.133   8.9949 0.000000 8.994904 
1 1 1  -23   -7   27 o   82.357   8.8351   84.096   16.420   0.0000   0.0000   84.096   16.420  ?   ?    82.357   8.8351 0.000000 8.835087 
1 1 1  -23   -7   28 o   37.107   11.894   18.402   11.451   0.0000   0.0000   18.402   11.451  ?   ?    37.107   11.894 0.000000 11.89351 
1 1 1  -23   -7   29 o   58.923   19.814   63.609   31.628   0.0000   0.0000   63.609   31.628  ?   ?    58.923   19.814 0.000000 19.81423 
1 1 1  -23   -7   30 o   28.050   13.398 -16.5399   24.160   0.0000   0.0000 -16.5399   24.160  ?   ?    28.050   13.398 0.000000 13.39761 
1 1 1  -23   -6    1 o  265.879   8.7868  813.851   53.483  778.291   75.399  849.862   75.877  259.372   12.719  271.153   12.238 -11.78116 17.65096 
1 1 1  -23   -6    2 o  109.891   10.469  140.366   26.056  140.366   26.056   0.0000   0.0000  109.891   10.469  ?   ?  0.000000 10.46933 
1 1 1  -23   -6    3 o  230.874   11.828  616.838   62.391  616.838   62.391   0.0000   0.0000  230.874   11.828  ?   ?  0.000000 11.82770 
1 1 1  -23   -6    4 o  255.691   12.344  757.269   72.141  757.269   72.141   0.0000   0.0000  255.691   12.344  ?   ?  0.000000 12.34389 
1 1 1  -23   -6    6 o  212.795   11.567  525.042   56.213  525.042   56.213   0.0000   0.0000  212.795   11.567  ?   ?  0.000000 11.56685 
1 1 1  -23   -6    7 o  492.380   12.894  2813.82  145.416  2813.49  205.521  2814.16  205.779  489.248   18.357  489.292   18.378 -0.4394531E-01 25.97574 
1 1 1  -23   -6    8 o  159.939   7.7267  295.265   28.246  291.298   39.531  299.403   40.375  158.302   10.961  160.483   11.042 -2.180923 15.55833 
1 1 1  -23   -6    9 o  139.149   7.7509  223.755   24.627  221.628   33.960  226.115   35.765  137.953   10.825  139.253   11.301 -1.300659 15.64884 
1 1 1  -23   -6   10 o  154.743   7.8597  276.726   27.790  270.887   38.396  283.149   40.273  152.488   11.059  155.852   11.350 -3.364532 15.84674 
1 1 1  -23   -6   11 o  111.036   8.0533  142.952   20.360  129.979   27.973  157.566   29.690  105.136   11.810  115.989   11.309 -10.85249 16.35192 
1 1 1  -23   -6   12 f  135.252   8.0213  211.827   24.759  214.883   34.207  208.465   35.882  135.606   11.101  133.372   11.859 2.233994 16.24413 
1 1 1  -23   -6   13 o  291.863   9.5440  987.704   63.771  1026.58   89.363  947.365   91.032  296.024   13.202  283.955   14.028 12.06851 19.26307 
1 1 1  -23   -6   14 o  108.289   8.2591  136.357   20.348  136.359   27.586  136.355   30.136  107.614   11.353  107.319   12.482 0.2947845 16.87268 
1 1 1  -23   -6   15 o  174.283   12.116  356.948   48.105   0.0000   0.0000  356.948   48.105  ?   ?   174.283   12.116 0.000000 12.11573 
1 1 1  -23   -6   16 o  108.318   12.614  139.676   30.738   0.0000   0.0000  139.676   30.738  ?   ?   108.318   12.614 0.000000 12.61435 
1 1 1  -23   -6   17 o  188.721   12.513  422.093   53.831   0.0000   0.0000  422.093   53.831  ?   ?   188.721   12.513 0.000000 12.51343 
1 1 1  -23   -6   18 o  108.207   7.4252  136.524   18.307   0.0000   0.0000  136.524   18.307  ?   ?   108.207   7.4252 0.000000 7.425159 
1 1 1  -23   -6   19 o  122.290   7.4034  174.661   20.658   0.0000   0.0000  174.661   20.658  ?   ?   122.290   7.4034 0.000000 7.403424 
1 1 1  -23   -6   20 o   70.702   7.8067   59.138   12.443   0.0000   0.0000   59.138   12.443  ?   ?    70.702   7.8067 0.000000 7.806709 
1 1 1  -23   -6   21 f  105.850   7.5875  132.003   18.289   0.0000   0.0000  132.003   18.289  ?   ?   105.850   7.5875 0.000000 7.587491 
1 1 1  -23   -6   22 o   74.819   10.228   68.344   17.085   0.0000   0.0000   68.344   17.085  ?   ?    74.819   10.228 0.000000 10.22828 
1 1 1  -23   -6   24 o   76.606   7.9652   70.638   13.784   0.0000   0.0000   70.638   13.784  ?   ?    76.606   7.9652 0.000000 7.965198 
1 1 1  -23   -6   25 o   37.298   10.428   17.768   9.2611   0.0000   0.0000   17.768   9.2611  ?   ?    37.298   10.428 0.000000 10.42751 
1 1 1  -23   -6   26 o   37.733   11.146   18.464   10.308   0.0000   0.0000   18.464   10.308  ?   ?    37.733   11.146 0.000000 11.14610 
1 1 1  -23   -6   27 o   19.082   8.6323  -3.3599   8.0869   0.0000   0.0000  -3.3599   8.0869  ?   ?    19.082   8.6323 0.000000 8.632326 
1 1 1  -23   -6   28 o   47.486   9.7406   29.167   10.248   0.0000   0.0000   29.167   10.248  ?   ?    47.486   9.7406 0.000000 9.740616 
1 1 1  -23   -6   29 o   20.936   8.7763   1.9516   7.0917   0.0000   0.0000   1.9516   7.0917  ?   ?    20.936   8.7763 0.000000 8.776339 
1 1 1  -23   -6   30 o   59.918   19.947   66.792   32.065   0.0000   0.0000   66.792   32.065  ?   ?    59.918   19.947 0.000000 19.94727 
1 1 1  -23   -5    1 o  103.064   10.454  123.551   24.358  123.551   24.358   0.0000   0.0000  103.064   10.454  ?   ?  0.000000 10.45371 
1 1 1  -23   -5    2 o  369.387   10.500  1573.09   88.824  1529.93  125.548  1616.35  125.683  363.152   15.114  373.401   14.711 -10.24866 21.09154 
1 1 1  -23   -5    3 o  211.362   8.1159  514.467   39.251  503.457   55.351  525.604   55.670  208.572   11.622  213.156   11.434 -4.583923 16.30411 
1 1 1  -23   -5    5 o   66.282   11.584   52.191   16.961   52.191   16.961   0.0000   0.0000   66.282   11.584  ?   ?  0.000000 11.58355 
1 1 1  -23   -5    6 o  547.855   20.032  3532.55  251.169  3532.55  251.169   0.0000   0.0000  547.855   20.032  ?   ?  0.000000 20.03237 
1 1 1  -23   -5    7 o   86.453   10.938   87.725   21.193   87.725   21.193   0.0000   0.0000   86.453   10.938  ?   ?  0.000000 10.93770 
1 1 1  -23   -5    8 o  165.870   7.8320  317.541   29.697  328.172   41.323  306.186   42.707  168.121   10.779  162.210   11.561 5.911209 15.80594 
1 1 1  -23   -5    9 o  355.309   10.417  1461.32   84.754  1316.60  119.410  1608.25  120.316  335.208   15.582  371.237   14.163 -36.02838 21.05698 
1 1 1  -23   -5   10 o  211.336   8.3527  515.921   40.387  477.706   56.508  555.826   57.744  202.442   12.233  218.609   11.563 -16.16742 16.83345 
1 1 1  -23   -5   11 o   93.256   8.2607  101.102   17.478  105.431   23.931   96.154   25.586   94.697   11.243   90.044   12.752 4.653221 16.99999 
1 1 1  -23   -5   12 o  165.496   8.1575  316.836   30.853  358.343   43.293  273.997   43.982  175.439   10.817  152.857   12.665 22.58257 16.65559 
1 1 1  -23   -5   13 o   89.125   8.5345   92.612   17.224   90.368   23.493   95.219   25.328   87.297   12.061   89.494   12.702 -2.197105 17.51609 
1 1 1  -23   -5   14 f   48.367   11.330   28.317   12.342   17.329   16.398   42.674   18.744   40.617   14.245   59.138   14.037 -18.52135 19.99927 
1 1 1  -23   -5   15 o  147.626   8.2393  252.887   27.773  296.430   38.779  207.031   39.795  159.232   10.685  132.180   13.314 27.05226 17.07174 
1 1 1  -23   -5   16 o  217.255   12.679  556.679   62.872   0.0000   0.0000  556.679   62.872  ?   ?   217.255   12.679 0.000000 12.67874 
1 1 1  -23   -5   17 o  110.736   12.652  146.453   31.541   0.0000   0.0000  146.453   31.541  ?   ?   110.736   12.652 0.000000 12.65164 
1 1 1  -23   -5   18 o   87.347   8.8970   89.883   17.567   90.439   23.635   89.196   26.257   86.605   12.246   85.418   13.885 1.186432 18.51413 
1 1 1  -23   -5   19 o   55.690   8.6808   37.093   10.721   0.0000   0.0000   37.093   10.721  ?   ?    55.690   8.6808 0.000000 8.680831 
1 1 1  -23   -5   20 o  174.301   7.7615  355.842   30.935   0.0000   0.0000  355.842   30.935  ?   ?   174.301   7.7615 0.000000 7.761545 
1 1 1  -23   -5   21 o  137.123   7.7225  221.199   24.177   0.0000   0.0000  221.199   24.177  ?   ?   137.123   7.7225 0.000000 7.722526 
1 1 1  -23   -5   22 o   68.688   15.201   61.651   23.303   0.0000   0.0000   61.651   23.303  ?   ?    68.688   15.201 0.000000 15.20145 
1 1 1  -23   -5   23 o   91.700   9.6554  102.076   19.993   0.0000   0.0000  102.076   19.993  ?   ?    91.700   9.6554 0.000000 9.655373 
1 1 1  -23   -5   24 o   89.281   9.5954   97.495   19.331   0.0000   0.0000   97.495   19.331  ?   ?    89.281   9.5954 0.000000 9.595408 
1 1 1  -23   -5   25 o   34.057   10.929   14.394   9.6667   0.0000   0.0000   14.394   9.6667  ?   ?    34.057   10.929 0.000000 10.92894 
1 1 1  -23   -5   26 o   44.232   10.426   25.221   10.398   0.0000   0.0000   25.221   10.398  ?   ?    44.232   10.426 0.000000 10.42636 
1 1 1  -23   -5   27 o   62.075   9.5399   48.475   13.142   0.0000   0.0000   48.475   13.142  ?   ?    62.075   9.5399 0.000000 9.539857 
1 1 1  -23   -5   28 o   46.913   10.923   29.173   11.527   0.0000   0.0000   29.173   11.527  ?   ?    46.913   10.923 0.000000 10.92305 
1 1 1  -23   -5   29 o   30.960   10.368   12.143   8.6606   0.0000   0.0000   12.143   8.6606  ?   ?    30.960   10.368 0.000000 10.36801 
1 1 1  -23   -5   30 o   11.913   5.9200 -14.5820   6.2678   0.0000   0.0000 -14.5820   6.2678  ?   ?    11.913   5.9200 0.000000 5.919995 
1 1 1  -23   -4    1 o  482.247   12.584  2684.97  138.997  2606.68  196.620  2763.17  196.522  473.323   18.154  487.556   17.612 -14.23248 25.29319 
1 1 1  -23   -4    2 o  215.970   8.1502  536.981   40.279  489.603   56.757  585.055   57.172  205.653   12.092  225.032   11.117 -19.37878 16.42579 
1 1 1  -23   -4    3 o  233.962   11.949  633.345   63.875   0.0000   0.0000  633.345   63.875  ?   ?   233.962   11.949 0.000000 11.94891 
1 1 1  -23   -4    4 o  428.944   11.626  2125.32  114.216  2116.43  161.495  2134.22  161.556  426.367   16.554  428.183   16.489 -1.816254 23.36524 
1 1 1  -23   -4    5 o   77.152   11.101   70.080   19.069   70.080   19.069   0.0000   0.0000   77.152   11.101  ?   ?  0.000000 11.10077 
1 1 1  -23   -4    6 o  114.240   10.597  151.909   27.437  151.909   27.437   0.0000   0.0000  114.240   10.597  ?   ?  0.000000 10.59733 
1 1 1  -23   -4    7 o  226.899   11.898  597.425   61.674  597.425   61.674   0.0000   0.0000  226.899   11.898  ?   ?  0.000000 11.89846 
1 1 1  -23   -4    8 o  164.051   7.8492  310.608   29.433  271.765   40.864  352.485   42.430  152.749   11.760  174.299   10.670 -21.55031 15.87944 
1 1 1  -23   -4    9 o  190.180   8.0377  417.482   34.964  400.132   49.109  435.317   49.791  185.474   11.608  193.565   11.270 -8.091370 16.17864 
1 1 1  -23   -4   10 o  206.592   8.3239  492.960   39.341  491.843   55.266  494.107   56.016  205.577   11.776  206.016   11.911 -0.4383087 16.74995 
1 1 1  -23   -4   11 o  103.919   8.0820  125.273   19.102  143.348   26.343  105.228   27.741  110.783   10.498   94.183   13.211 16.60039 16.87433 
1 1 1  -23   -4   12 o   86.625   8.2799   87.378   16.243   74.232   22.815  100.890   23.130   78.802   13.088   92.606   11.117 -13.80405 17.17257 
1 1 1  -23   -4   13 o   92.697   8.3967  100.052   17.650  150.123   24.240   43.550   25.750  113.513   9.3993   60.010   17.587 53.50280 19.94092 
1 1 1  -23   -4   14 o   27.492   11.057   4.1347   10.670   8.7838   14.646  -1.1236   15.577   33.973   13.171   29.472   12.701 4.501284 18.29734 
1 1 1  -23   -4   15 o  182.659   8.3281  386.779   34.781  383.629   48.386  390.146   50.030  180.919   11.730  182.349   12.035 -1.430801 16.80594 
1 1 1  -23   -4   16 o  198.061   8.5167  455.605   38.579  466.620   53.648  443.809   55.518  199.259   11.797  193.995   12.551 5.263412 17.22520 
1 1 1  -23   -4   17 o   60.070   15.379   44.770   21.266   0.0000   0.0000   44.770   21.266  ?   ?    60.070   15.379 0.000000 15.37907 
1 1 1  -23   -4   18 o  130.340   12.326  202.954   36.394   0.0000   0.0000  202.954   36.394  ?   ?   130.340   12.326 0.000000 12.32640 
1 1 1  -23   -4   19 o   21.103   9.5143  -4.6503   9.7272 -13.0007   13.185   5.3235   14.409   21.978   10.317   31.325   12.758 -9.346689 16.40705 
1 1 1  -23   -4   20 o   63.113   8.0146   47.304   11.335   0.0000   0.0000   47.304   11.335  ?   ?    63.113   8.0146 0.000000 8.014551 
1 1 1  -23   -4   21 o   66.369   8.1346   52.482   12.118   0.0000   0.0000   52.482   12.118  ?   ?    66.369   8.1346 0.000000 8.134605 
1 1 1  -23   -4   22 o   82.986   9.9510   83.457   18.554   0.0000   0.0000   83.457   18.554  ?   ?    82.986   9.9510 0.000000 9.951007 
1 1 1  -23   -4   23 o  146.769   9.7722  260.131   32.692   0.0000   0.0000  260.131   32.692  ?   ?   146.769   9.7722 0.000000 9.772197 
1 1 1  -23   -4   24 o   69.433   10.197   59.736   15.747   0.0000   0.0000   59.736   15.747  ?   ?    69.433   10.197 0.000000 10.19696 
1 1 1  -23   -4   25 o   86.994   7.8068   91.071   15.404   0.0000   0.0000   91.071   15.404  ?   ?    86.994   7.8068 0.000000 7.806783 
1 1 1  -23   -4   26 o   58.920   9.5303   43.423   12.433   0.0000   0.0000   43.423   12.433  ?   ?    58.920   9.5303 0.000000 9.530273 
1 1 1  -23   -4   27 o   87.122   7.7382   92.019   15.294   0.0000   0.0000   92.019   15.294  ?   ?    87.122   7.7382 0.000000 7.738161 
1 1 1  -23   -4   28 o   63.862   9.0315   51.230   12.854   0.0000   0.0000   51.230   12.854  ?   ?    63.862   9.0315 0.000000 9.031505 
1 1 1  -23   -4   29 o   37.895   10.204   18.991   9.0600   0.0000   0.0000   18.991   9.0600  ?   ?    37.895   10.204 0.000000 10.20362 
1 1 1  -23   -4   30 o   60.869   9.2003   47.297   12.438   0.0000   0.0000   47.297   12.438  ?   ?    60.869   9.2003 0.000000 9.200288 
1 1 1  -23   -3    1 o  213.288   8.0763  523.578   39.418  492.424   55.618  555.019   55.874  206.347   11.807  219.209   11.155 -12.86255 16.24324 
1 1 1  -23   -3    2 o  316.819   13.637  1162.11   98.809   0.0000   0.0000  1162.11   98.809  ?   ?   316.819   13.637 0.000000 13.63658 
1 1 1  -23   -3    3 o  320.836   9.6890  1186.21   71.181  1195.08  100.671  1177.34  100.659  321.181   13.704  318.759   13.808 2.422180 19.45403 
1 1 1  -23   -3    4 o  389.116   10.897  1747.42   97.106  1648.17  137.286  1846.79  137.371  376.428   15.945  398.812   15.052 -22.38452 21.92775 
1 1 1  -23   -3    5 o  216.264   11.686  541.742   57.719  541.742   57.719   0.0000   0.0000  216.264   11.686  ?   ?  0.000000 11.68556 
1 1 1  -23   -3    6 o   43.354   12.241   22.320   12.696   22.320   12.696   0.0000   0.0000   43.354   12.241  ?   ?  0.000000 12.24088 
1 1 1  -23   -3    7 o  218.995   11.785  556.429   58.948  556.429   58.948   0.0000   0.0000  218.995   11.785  ?   ?  0.000000 11.78519 
1 1 1  -23   -3    8 o  364.591   15.036  1551.61  125.405  1551.61  125.405   0.0000   0.0000  364.591   15.036  ?   ?  0.000000 15.03637 
1 1 1  -23   -3    9 o  265.736   9.0529  815.630   55.068  829.837   77.807  801.371   77.949  267.050   12.746  262.340   13.002 4.709869 18.20758 
1 1 1  -23   -3   10 o  414.992   11.537  1998.03  109.646  2005.09  154.891  1990.94  155.236  413.214   16.384  411.691   16.482 1.522522 23.23947 
1 1 1  -23   -3   11 o  171.384   8.0848  339.415   31.675  346.109   44.375  332.461   45.227  172.415   11.289  168.856   11.757 3.559158 16.29948 
1 1 1  -23   -3   12 o  319.712   9.9512  1184.21   72.846  1242.16  102.765  1125.68  103.276  325.870   13.787  309.818   14.582 16.05164 20.06803 
1 1 1  -23   -3   13 o  122.358   8.0844  173.562   22.549  187.009   31.365  159.177   32.441  126.460   10.926  116.260   12.362 10.19999 16.49829 
1 1 1  -23   -3   14 o   91.221   8.7345   97.108   18.042  117.388   25.223   75.857   25.820   99.849   11.213   79.131   14.777 20.71881 18.54920 
1 1 1  -23   -3   15 o  149.279   8.1609  258.435   27.821  274.666   38.701  241.077   40.023  153.169   11.097  143.092   12.321 10.07690 16.58161 
1 1 1  -23   -3   16 o  169.330   8.3430  333.007   32.286  334.954   45.197  330.978   46.137  168.749   11.757  167.619   12.088 1.130737 16.86241 
1 1 1  -23   -3   17 o  138.748   8.3205  224.254   26.344  248.112   35.961  196.620   38.701  145.163   10.885  128.250   13.359 16.91338 17.23236 
1 1 1  -23   -3   18 o  137.044   12.548  224.497   38.986   0.0000   0.0000  224.497   38.986  ?   ?   137.044   12.548 0.000000 12.54836 
1 1 1  -23   -3   19 o  218.915   13.170  577.101   65.787   0.0000   0.0000  577.101   65.787  ?   ?   218.915   13.170 0.000000 13.16982 
1 1 1  -23   -3   20 o  181.889   12.630  400.232   52.335   0.0000   0.0000  400.232   52.335  ?   ?   181.889   12.630 0.000000 12.62967 
1 1 1  -23   -3   22 o  130.322   7.4676  200.097   22.217   0.0000   0.0000  200.097   22.217  ?   ?   130.322   7.4676 0.000000 7.467628 
1 1 1  -23   -3   23 o   26.100   9.9739   6.0394   8.3134   0.0000   0.0000   6.0394   8.3134  ?   ?    26.100   9.9739 0.000000 9.973947 
1 1 1  -23   -3   24 o  115.081   9.5225  160.925   24.897   0.0000   0.0000  160.925   24.897  ?   ?   115.081   9.5225 0.000000 9.522496 
1 1 1  -23   -3   25 o   58.592   10.692   43.443   13.833   0.0000   0.0000   43.443   13.833  ?   ?    58.592   10.692 0.000000 10.69232 
1 1 1  -23   -3   26 o   53.261   10.906   36.426   12.867   0.0000   0.0000   36.426   12.867  ?   ?    53.261   10.906 0.000000 10.90587 
1 1 1  -23   -3   27 o   37.665   10.786   18.367   9.7887   0.0000   0.0000   18.367   9.7887  ?   ?    37.665   10.786 0.000000 10.78620 
1 1 1  -23   -3   28 o  112.969   7.5888  154.976   19.539   0.0000   0.0000  154.976   19.539  ?   ?   112.969   7.5888 0.000000 7.588838 
1 1 1  -23   -3   29 o   63.710   8.4261   50.701   12.005   0.0000   0.0000   50.701   12.005  ?   ?    63.710   8.4261 0.000000 8.426058 
1 1 1  -23   -3   30 o   56.491   9.1517   40.669   11.447   0.0000   0.0000   40.669   11.447  ?   ?    56.491   9.1517 0.000000 9.151730 
1 1 1  -23   -2    1 o  291.374   13.001  981.798   86.624   0.0000   0.0000  981.798   86.624  ?   ?   291.374   13.001 0.000000 13.00123 
1 1 1  -23   -2    2 o  238.214   8.4276  653.278   45.950  622.494   65.027  683.978   64.939  231.955   12.273  243.274   11.678 -11.31932 16.94110 
1 1 1  -23   -2    3 o  121.996   7.4375  171.669   20.702  156.064   29.039  187.795   29.520  115.832   11.070  127.284   10.202 -11.45249 15.05452 
1 1 1  -23   -2    4 o  218.981   8.2252  552.307   41.217  551.240   58.222  553.378   58.358  218.237   11.680  218.660   11.685 -0.4233398 16.52127 
1 1 1  -23   -2    5 o   84.336   7.8865   82.516   15.071   90.348   20.345   72.994   22.433   87.933   10.287   78.433   12.927 9.500717 16.52026 
1 1 1  -23   -2    6 o  168.302   11.089  328.518   42.544  328.518   42.544   0.0000   0.0000  168.302   11.089  ?   ?  0.000000 11.08859 
1 1 1  -23   -2    7 o  447.398   17.216  2343.32  176.249  2343.32  176.249   0.0000   0.0000  447.398   17.216  ?   ?  0.000000 17.21648 
1 1 1  -23   -2    8 o  322.483   14.086  1211.48  103.883  1211.48  103.883   0.0000   0.0000  322.483   14.086  ?   ?  0.000000 14.08602 
1 1 1  -23   -2   10 o   80.969   9.1868   76.628   16.751   99.590   24.507   56.494   22.949   91.928   11.909   68.267   15.068 23.66090 19.20590 
1 1 1  -23   -2   11 o  362.941   10.650  1526.43   88.517  1577.92  124.950  1474.57  125.416  367.135   14.877  354.590   15.466 12.54532 21.45955 
1 1 1  -23   -2   12 o  188.907   8.3212  412.576   35.947  449.518   50.774  375.448   50.901  196.499   11.319  179.220   12.467 17.27841 16.83899 
1 1 1  -23   -2   13 o  102.428   8.4544  121.983   19.675   94.698   27.543  150.417   28.116   88.964   13.964  113.318   10.960 -24.35349 17.75167 
1 1 1  -23   -2   14 o  288.322   9.5845  964.222   63.262  975.709   89.312  952.655   89.620  288.350   13.549  284.809   13.767 3.541229 19.31597 
1 1 1  -23   -2   15 o  237.194   8.9513  652.672   48.586  655.268   68.505  650.044   68.919  236.249   12.696  235.244   12.828 1.004318 18.04827 
1 1 1  -23   -2   16 f   67.033   9.8394   53.335   14.670   29.349   19.764   82.763   21.892   49.750   15.587   83.310   11.792 -33.55930 19.54479 
1 1 1  -23   -2   17 o  236.739   9.0115  652.988   48.817  645.189   68.555  661.010   69.532  233.371   12.864  236.207   12.890 -2.836441 18.21057 
1 1 1  -23   -2   19 o   47.969   15.923   27.410   20.436   0.0000   0.0000   27.410   20.436  ?   ?    47.969   15.923 0.000000 15.92312 
1 1 1  -23   -2   21 o  144.657   12.535  255.651   41.159   0.0000   0.0000  255.651   41.159  ?   ?   144.657   12.535 0.000000 12.53524 
1 1 1  -23   -2   22 o   44.151   9.2483   23.973   9.0603   0.0000   0.0000   23.973   9.0603  ?   ?    44.151   9.2483 0.000000 9.248348 
1 1 1  -23   -2   23 o  118.067   7.3660  164.785   19.838   0.0000   0.0000  164.785   19.838  ?   ?   118.067   7.3660 0.000000 7.365959 
1 1 1  -23   -2   24 o   98.819   7.7412  116.513   17.397   0.0000   0.0000  116.513   17.397  ?   ?    98.819   7.7412 0.000000 7.741185 
1 1 1  -23   -2   25 o   73.439   9.9261   66.827   16.284   0.0000   0.0000   66.827   16.284  ?   ?    73.439   9.9261 0.000000 9.926117 
1 1 1  -23   -2   26 o   67.403   10.137   56.907   15.179   0.0000   0.0000   56.907   15.179  ?   ?    67.403   10.137 0.000000 10.13720 
1 1 1  -23   -2   27 o  117.245   9.3146  169.544   24.830   0.0000   0.0000  169.544   24.830  ?   ?   117.245   9.3146 0.000000 9.314639 
1 1 1  -23   -2   28 o   48.621   9.3711   30.112   10.066   0.0000   0.0000   30.112   10.066  ?   ?    48.621   9.3711 0.000000 9.371120 
1 1 1  -23   -2   29 o   71.365   8.1992   63.063   13.171   0.0000   0.0000   63.063   13.171  ?   ?    71.365   8.1992 0.000000 8.199207 
1 1 1  -23   -1    1 o  110.464   7.2766  140.774   18.324  141.730   26.164  139.855   25.671  110.462   10.457  109.741   10.325 0.7214432 14.69559 
1 1 1  -23   -1    2 o  330.028   9.8329  1254.85   74.310  1148.02  105.316  1360.78  104.866  314.666   14.640  342.957   13.364 -28.29153 19.82211 
1 1 1  -23   -1    3 o  397.369   11.016  1821.66  100.255  1796.96  142.041  1846.19  141.525  393.331   15.785  398.780   15.511 -5.449463 22.13007 
1 1 1  -23   -1    4 o   31.805   10.267   11.308   8.5226   3.9330   11.107   21.869   13.291   27.923   11.263   43.130   12.634 -15.20686 16.92507 
1 1 1  -23   -1    5 o  203.291   8.0482  476.171   37.433  481.876   53.010  470.497   52.868  203.982   11.381  201.532   11.491 2.450317 16.17315 
1 1 1  -23   -1    6 o  304.706   9.5201  1071.18   66.418  1015.97   93.887  1126.48   93.972  295.656   13.891  311.561   13.187 -15.90530 19.15347 
1 1 1  -23   -1    7 o  169.429   11.195  333.218   43.239  333.218   43.239   0.0000   0.0000  169.429   11.195  ?   ?  0.000000 11.19504 
1 1 1  -23   -1    8 o  212.102   11.828  522.450   57.286  522.450   57.286   0.0000   0.0000  212.102   11.828  ?   ?  0.000000 11.82846 
1 1 1  -23   -1    9 o  154.226   11.588  276.979   40.669  276.979   40.669   0.0000   0.0000  154.226   11.588  ?   ?  0.000000 11.58766 
1 1 1  -23   -1   10 o   90.401   8.5576   95.068   17.524  100.264   24.862   89.937   24.703   92.224   12.047   87.116   12.747 5.108040 17.53922 
1 1 1  -23   -1   11 o  244.749   8.8899  692.305   49.796  689.104   70.296  695.528   70.548  243.160   12.654  244.298   12.640 -1.138168 17.88582 
1 1 1  -23   -1   12 o   89.235   8.6892   92.788   17.550   90.247   24.717   95.372   24.924   87.178   12.744   89.733   12.451 -2.554855 17.81731 
1 1 1  -23   -1   13 o  128.271   8.1863  190.705   23.947  209.362   33.709  171.697   34.024  133.829   11.087  120.778   12.468 13.05078 16.68407 
1 1 1  -23   -1   14 o   92.702   8.8006  100.259   18.479   95.973   25.845  104.741   26.430   89.770   12.931   93.941   12.590 -4.170563 18.04753 
1 1 1  -23   -1   15 o  190.770   8.5077  422.030   37.113  441.247   52.345  402.607   52.627  194.042   11.824  185.089   12.476 8.953262 17.18856 
1 1 1  -23   -1   16 o  136.959   8.4131  218.179   26.287  239.434   36.388  194.980   38.017  142.717   11.212  128.090   13.132 14.62732 17.26768 
1 1 1  -23   -1   17 o   34.281   11.930   12.517   11.487  -1.7789   15.780   28.632   16.754   29.212   12.686   48.545   14.175 -19.33236 19.02250 
1 1 1  -23   -1   18 o  149.100   8.2966  259.575   28.246  246.562   39.247  273.559   40.685  143.868   12.009  151.685   11.793 -7.817459 16.83128 
1 1 1  -23   -1   19 o   85.142   13.514   89.033   25.496   0.0000   0.0000   89.033   25.496  ?   ?    85.142   13.514 0.000000 13.51378 
1 1 1  -23   -1   20 o   40.018   14.290   17.477   16.563   0.0000   0.0000   17.477   16.563  ?   ?    40.018   14.290 0.000000 14.29015 
1 1 1  -23   -1   21 o  130.699   12.469  208.769   36.907   0.0000   0.0000  208.769   36.907  ?   ?   130.699   12.469 0.000000 12.46882 
1 1 1  -23   -1   22 o   50.698   15.113   33.166   18.882   0.0000   0.0000   33.166   18.882  ?   ?    50.698   15.113 0.000000 15.11264 
1 1 1  -23   -1   23 o  133.387   7.4120  210.232   22.575   0.0000   0.0000  210.232   22.575  ?   ?   133.387   7.4120 0.000000 7.411980 
1 1 1  -23   -1   24 o   30.183   10.257   10.526   8.4754   0.0000   0.0000   10.526   8.4754  ?   ?    30.183   10.257 0.000000 10.25662 
1 1 1  -23   -1   25 o   37.465   11.135   17.793   10.262   0.0000   0.0000   17.793   10.262  ?   ?    37.465   11.135 0.000000 11.13470 
1 1 1  -23   -1   26 o   44.535   11.989   25.933   12.510   0.0000   0.0000   25.933   12.510  ?   ?    44.535   11.989 0.000000 11.98939 
1 1 1  -23   -1   27 o   54.550   10.559   38.132   12.727   0.0000   0.0000   38.132   12.727  ?   ?    54.550   10.559 0.000000 10.55867 
1 1 1  -23   -1   28 o   18.843   8.3168  -1.2636   7.0314   0.0000   0.0000  -1.2636   7.0314  ?   ?    18.843   8.3168 0.000000 8.316775 
1 1 1  -23   -1   29 o   53.303   9.5157   36.283   11.201   0.0000   0.0000   36.283   11.201  ?   ?    53.303   9.5157 0.000000 9.515750 
1 1 1  -23    0    1 o  540.085   13.746  3371.72  170.055  3264.50  241.044  3477.95  239.947  528.992   19.912  546.374   19.187 -17.38165 27.65202 
1 1 1  -23    0    2 o   54.875   8.8178   35.500   10.717   20.958   14.685   52.070   15.676   42.828   13.438   66.414   10.656 -23.58644 17.15017 
1 1 1  -23    0    3 f  105.144   7.3039  127.645   17.496  130.144   24.982  125.239   24.510  105.778   10.438  103.745   10.448 2.033195 14.76862 
1 1 1  -23    0    4 o  212.624   8.1603  520.742   39.702  498.811   56.184  542.614   56.110  207.524   11.859  216.565   11.341 -9.041367 16.40948 
1 1 1  -23    0    5 o  388.330   10.908  1741.55   97.010  1672.73  137.362  1810.03  137.024  378.999   15.845  394.525   15.179 -15.52582 21.94204 
1 1 1  -23    0    6 o  316.900   9.7329  1158.89   70.623  1167.26  100.238  1150.63   99.518  316.965   13.828  314.695   13.828 2.269897 19.55630 
1 1 1  -23    0    7 o  544.528   20.061  3494.64  249.994  3494.64  249.994   0.0000   0.0000  544.528   20.061  ?   ?  0.000000 20.06102 
1 1 1  -23    0    8 o  311.508   13.835  1129.71   98.553  1129.71   98.553   0.0000   0.0000  311.508   13.835  ?   ?  0.000000 13.83521 
1 1 1  -23    0    9 o  244.046   12.519  692.668   69.805  692.668   69.805   0.0000   0.0000  244.046   12.519  ?   ?  0.000000 12.51905 
1 1 1  -23    0   10 o  158.151   11.522  291.279   41.488  291.279   41.488   0.0000   0.0000  158.151   11.522  ?   ?  0.000000 11.52245 
1 1 1  -23    0   11 o   53.146   11.583   34.003   13.712   28.578   20.562   38.348   18.401   49.838   15.934   56.265   14.252 -6.427006 21.37788 
1 1 1  -23    0   12 o   81.998   8.7932   78.513   16.271   84.477   22.611   72.106   23.434   84.454   12.017   77.530   13.685 6.924088 18.21242 
1 1 1  -23    0   13 o   61.095   10.450   44.456   14.111   46.056   19.676   42.763   20.247   61.535   14.232   59.246   14.919 2.288548 20.61809 
1 1 1  -23    0   14 o  147.469   8.2388  252.008   27.742  274.077   39.054  229.530   39.414  153.124   11.203  139.733   12.434 13.39139 16.73646 
1 1 1  -23    0   15 f  125.577   8.2612  183.202   23.650  176.411   32.866  190.494   34.058  122.349   11.867  127.194   11.815 -4.845367 16.74597 
1 1 1  -23    0   16 o   41.803   13.647   20.004   15.034   20.004   15.034   0.0000   0.0000   41.803   13.647  ?   ?  0.000000 13.64683 
1 1 1  -23    0   17 o  190.351   8.5459  421.938   37.197  419.010   52.021  425.001   53.207  188.206   12.122  189.457   12.317 -1.250824 17.28154 
1 1 1  -23    0   18 o  172.481   8.4456  347.440   33.292  347.531   46.433  347.343   47.761  170.947   11.923  170.711   12.286 0.2360077 17.12071 
1 1 1  -23    0   19 o  155.429   12.011  289.417   42.465  289.417   42.465   0.0000   0.0000  155.429   12.011  ?   ?  0.000000 12.01103 
1 1 1  -23    0   20 o  140.693   12.389  239.748   39.550   0.0000   0.0000  239.748   39.550  ?   ?   140.693   12.389 0.000000 12.38866 
1 1 1  -23    0   21 o   63.398   15.581   52.089   22.480   0.0000   0.0000   52.089   22.480  ?   ?    63.398   15.581 0.000000 15.58053 
1 1 1  -23    0   22 o   60.837   14.900   48.158   20.612   0.0000   0.0000   48.158   20.612  ?   ?    60.837   14.900 0.000000 14.89953 
1 1 1  -23    0   23 o   53.284   8.2201   34.356   9.7183   0.0000   0.0000   34.356   9.7183  ?   ?    53.284   8.2201 0.000000 8.220120 
1 1 1  -23    0   24 o  164.493   8.0566  322.586   30.288   0.0000   0.0000  322.586   30.288  ?   ?   164.493   8.0566 0.000000 8.056611 
1 1 1  -23    0   25 o   86.766   7.9625   90.492   15.662   0.0000   0.0000   90.492   15.662  ?   ?    86.766   7.9625 0.000000 7.962494 
1 1 1  -23    0   26 f   90.409   7.8917   98.425   16.192   0.0000   0.0000   98.425   16.192  ?   ?    90.409   7.8917 0.000000 7.891716 
1 1 1  -23    0   27 o   52.230   11.351   35.576   13.202   0.0000   0.0000   35.576   13.202  ?   ?    52.230   11.351 0.000000 11.35084 
1 1 1  -23    0   28 o   56.356   10.689   41.135   13.304   0.0000   0.0000   41.135   13.304  ?   ?    56.356   10.689 0.000000 10.68895 
1 1 1  -23    0   29 o   40.535   10.333   21.503   9.6293   0.0000   0.0000   21.503   9.6293  ?   ?    40.535   10.333 0.000000 10.33314 
1 1 1  -23    1    1 o  117.805   7.3928  160.060   19.865  138.161   28.015  182.206   28.172  108.911   11.389  125.442   9.8762 -16.53099 15.07451 
1 1 1  -23    1    2 o  327.125   9.7992  1232.93   73.403  1170.46  104.189  1294.48  103.430  317.785   14.339  334.430   13.519 -16.64468 19.70673 
1 1 1  -23    1    3 o  147.209   7.5924  249.736   25.535  229.573   35.751  270.734   36.485  140.665   11.179  152.932   10.470 -12.26666 15.31606 
1 1 1  -23    1    4 o  309.474   9.5549  1104.11   67.706  1036.72   95.881  1171.13   95.621  298.875   14.033  317.933   13.148 -19.05862 19.23017 
1 1 1  -23    1    5 o  307.612   9.5602  1091.33   67.335  1115.56   95.757  1067.63   94.705  310.070   13.504  303.280   13.657 6.789612 19.20559 
1 1 1  -23    1    6 o  413.733   11.412  1979.47  108.136  2103.35  153.602  1857.75  152.261  424.793   15.801  398.800   16.692 25.99304 22.98414 
1 1 1  -23    1    7 o  383.616   15.566  1716.87  136.604  1716.87  136.604   0.0000   0.0000  383.616   15.566  ?   ?  0.000000 15.56573 
1 1 1  -23    1    8 o  306.516   13.750  1093.61   96.373  1093.61   96.373   0.0000   0.0000  306.516   13.750  ?   ?  0.000000 13.75020 
1 1 1  -23    1    9 f  157.820   11.240  289.659   40.399  289.659   40.399   0.0000   0.0000  157.820   11.240  ?   ?  0.000000 11.23987 
1 1 1  -23    1   10 o  251.583   12.860  737.027   73.925  737.027   73.925   0.0000   0.0000  251.583   12.860  ?   ?  0.000000 12.86048 
1 1 1  -23    1   11 o  246.716   12.742  709.445   71.823  709.445   71.823   0.0000   0.0000  246.716   12.742  ?   ?  0.000000 12.74214 
1 1 1  -23    1   12 o  259.546   9.1373  779.327   54.282  724.549   76.758  834.127   76.774  248.885   13.504  267.447   12.557 -18.56207 18.43998 
1 1 1  -23    1   13 o  109.939   8.2203  140.293   20.568  118.129   28.536  164.256   29.671   99.896   12.751  118.450   11.055 -18.55322 16.87586 
1 1 1  -23    1   14 o   76.634   9.3359   68.981   16.063   72.364   22.600   65.527   22.835   77.654   13.165   73.600   14.046 4.054184 19.25137 
1 1 1  -23    1   15 o   64.297   9.9351   49.105   14.172   37.950   19.206   62.443   21.000   55.718   14.791   71.886   13.231 -16.16802 19.84501 
1 1 1  -23    1   16 o  248.897   9.1940  720.824   52.369  662.349   73.953  779.641   74.169  236.426   13.703  257.194   12.618 -20.76814 18.62789 
1 1 1  -23    1   17 o   31.865   11.518   10.084   10.798   37.088   15.009 -18.8898   15.546   55.058   12.211   22.885   10.879 32.17310 16.35433 
1 1 1  -23    1   18 o   53.182   14.493   35.172   18.148   35.172   18.148   0.0000   0.0000   53.182   14.493  ?   ?  0.000000 14.49310 
1 1 1  -23    1   19 o   96.073   8.7712  108.895   19.105  122.063   26.607   94.880   27.450  100.679   11.749   87.651   14.142 13.02750 18.38583 
1 1 1  -23    1   20 o   40.957   14.404   18.808   16.773   0.0000   0.0000   18.808   16.773  ?   ?    40.957   14.404 0.000000 14.40395 
1 1 1  -23    1   21 o   92.288   13.091  105.603   26.921   0.0000   0.0000  105.603   26.921  ?   ?    92.288   13.091 0.000000 13.09133 
1 1 1  -23    1   22 o   53.630   14.982   37.391   19.125   0.0000   0.0000   37.391   19.125  ?   ?    53.630   14.982 0.000000 14.98151 
1 1 1  -23    1   23 o   54.397   16.050   39.469   21.384   0.0000   0.0000   39.469   21.384  ?   ?    54.397   16.050 0.000000 16.04966 
1 1 1  -23    1   24 o   25.614   10.483   3.6884   9.7866   0.0000   0.0000   3.6884   9.7866  ?   ?    25.614   10.483 0.000000 10.48259 
1 1 1  -23    1   25 o   57.372   9.0628   40.496   11.524   0.0000   0.0000   40.496   11.524  ?   ?    57.372   9.0628 0.000000 9.062849 
1 1 1  -23    1   26 o   41.012   10.863   21.607   10.374   0.0000   0.0000   21.607   10.374  ?   ?    41.012   10.863 0.000000 10.86295 
1 1 1  -23    1   27 o   69.252   8.2339   58.646   12.816   0.0000   0.0000   58.646   12.816  ?   ?    69.252   8.2339 0.000000 8.233936 
1 1 1  -23    1   28 o   39.079   11.342   20.105   10.756   0.0000   0.0000   20.105   10.756  ?   ?    39.079   11.342 0.000000 11.34208 
1 1 1  -23    1   29 o   30.080   10.279   10.936   8.5142   0.0000   0.0000   10.936   8.5142  ?   ?    30.080   10.279 0.000000 10.27890 
1 1 1  -23    2    1 o  346.396   10.099  1382.47   80.112  1410.40  113.720  1354.95  112.875  348.999   14.244  342.012   14.429 6.986664 20.27512 
1 1 1  -23    2    2 o  191.350   7.9234  421.593   34.682  390.568   49.031  452.660   49.064  183.658   11.706  197.905   10.856 -14.24663 15.96543 
1 1 1  -23    2    3 o  281.187   9.1145  910.934   58.675  862.479   83.122  959.058   82.837  272.798   13.332  287.869   12.583 -15.07089 18.33217 
1 1 1  -23    2    4 o  209.836   8.2075  507.288   39.405  508.362   56.059  506.240   55.400  209.504   11.719  209.086   11.604 0.4178925 16.49182 
1 1 1  -23    2    5 o  150.063   7.8166  259.724   26.797  291.083   38.460  230.137   37.358  158.488   10.647  140.667   11.691 17.82080 15.81254 
1 1 1  -23    2    6 f  298.065   9.4408  1025.05   64.428  1111.87   91.701  940.412   90.538  309.563   12.951  284.377   13.930 25.18631 19.02030 
1 1 1  -23    2    7 o  168.505   7.9546  327.560   30.641  341.170   43.904  314.635   42.783  171.440   11.233  164.576   11.411 6.864380 16.01184 
1 1 1  -23    2    8 o   90.120   11.499   95.451   23.217   95.451   23.217   0.0000   0.0000   90.120   11.499  ?   ?  0.000000 11.49935 
1 1 1  -23    2    9 o  310.747   13.904  1125.22   98.800  1125.22   98.800   0.0000   0.0000  310.747   13.904  ?   ?  0.000000 13.90441 
1 1 1  -23    2   10 o  411.133   16.462  1983.21  154.841  1983.21  154.841   0.0000   0.0000  411.133   16.462  ?   ?  0.000000 16.46208 
1 1 1  -23    2   11 o  433.799   17.159  2216.44  170.305  2216.44  170.305   0.0000   0.0000  433.799   17.159  ?   ?  0.000000 17.15922 
1 1 1  -23    2   12 o  218.231   8.6463  550.734   43.170  569.567   61.769  532.751   60.360  220.971   12.242  213.646   12.377 7.324051 17.40823 
1 1 1  -23    2   13 o  144.410   8.1368  241.458   26.828  235.132   38.367  247.510   37.528  141.685   11.923  145.537   11.338 -3.852234 16.45286 
1 1 1  -23    2   14 o   46.690   11.243   26.372   11.889   14.026   16.204   40.766   17.496   38.349   14.073   57.878   13.444 -19.52879 19.46234 
1 1 1  -23    2   15 o  131.809   8.2920  201.847   24.929  181.691   35.134  222.280   35.376  123.942   12.538  137.576   11.317 -13.63415 16.88974 
1 1 1  -23    2   16 o   57.734   10.281   39.993   13.109   47.628   17.877   31.114   19.279   62.509   12.903   50.778   15.302 11.73154 20.01590 
1 1 1  -23    2   17 o  154.434   12.006  282.928   42.172  282.928   42.172   0.0000   0.0000  154.434   12.006  ?   ?  0.000000 12.00607 
1 1 1  -23    2   18 o  279.169   9.7285  914.950   62.166  896.279   87.683  933.820   88.150  272.817   14.067  278.698   13.840 -5.880798 19.73442 
1 1 1  -23    2   19 o  110.043   12.482  146.540   30.933   0.0000   0.0000  146.540   30.933  ?   ?   110.043   12.482 0.000000 12.48225 
1 1 1  -23    2   20 o   75.135   9.2361   67.441   15.574   47.825   21.185   90.510   22.974   61.158   15.181   86.142   11.956 -24.98383 19.32376 
1 1 1  -23    2   21 o   32.972   13.063   8.3241   14.672   0.0000   0.0000   8.3241   14.672  ?   ?    32.972   13.063 0.000000 13.06291 
1 1 1  -23    2   22 o   78.494   8.5547   73.688   15.145   0.0000   0.0000   73.688   15.145  ?   ?    78.494   8.5547 0.000000 8.554749 
1 1 1  -23    2   23 o   32.120   14.079  -0.7454   19.833   0.0000   0.0000  -0.7454   19.833  ?   ?    32.120   14.079 0.000000 14.07938 
1 1 1  -23    2   24 o   30.420   13.276  -0.0006   17.464   0.0000   0.0000  -0.0006   17.464  ?   ?    30.420   13.276 0.000000 13.27595 
1 1 1  -23    2   25 o   36.440   11.091   16.642   10.093   0.0000   0.0000   16.642   10.093  ?   ?    36.440   11.091 0.000000 11.09072 
1 1 1  -23    2   26 o   31.434   10.785   11.625   9.3753   0.0000   0.0000   11.625   9.3753  ?   ?    31.434   10.785 0.000000 10.78490 
1 1 1  -23    2   27 o   48.416   9.6697   29.712   10.357   0.0000   0.0000   29.712   10.357  ?   ?    48.416   9.6697 0.000000 9.669711 
1 1 1  -23    2   28 o   46.720   11.428   28.838   12.137   0.0000   0.0000   28.838   12.137  ?   ?    46.720   11.428 0.000000 11.42762 
1 1 1  -23    3    1 o   64.115   8.1514   48.008   11.710   40.221   16.150   56.642   17.005   57.941   12.524   69.263   11.083 -11.32277 16.72427 
1 1 1  -23    3    2 o   79.289   7.6973   72.934   13.815   68.298   19.264   77.843   19.823   76.140   11.386   81.475   10.885 -5.335342 15.75206 
1 1 1  -23    3    3 o  224.964   8.3865  582.967   43.175  610.356   61.862  556.956   60.286  229.652   11.790  219.303   12.038 10.34859 16.84957 
1 1 1  -23    3    4 o  284.873   9.1991  935.461   59.996  1012.15   85.359  860.579   84.346  295.609   12.625  272.313   13.554 23.29565 18.52292 
1 1 1  -23    3    5 o  258.017   8.8457  767.510   52.244  760.540   74.187  774.367   73.586  256.064   12.677  258.439   12.457 -2.374969 17.77346 
1 1 1  -23    3    6 o  161.843   7.9074  302.132   29.249  284.722   41.910  318.664   40.839  156.491   11.769  165.780   10.805 -9.289169 15.97628 
1 1 1  -23    3    7 o  168.246   7.9812  326.579   30.695  338.509   43.926  315.194   42.912  170.754   11.285  164.714   11.435 6.039764 16.06594 
1 1 1  -23    3    8 f  232.602   12.409  628.716   65.930  628.716   65.930   0.0000   0.0000  232.602   12.409  ?   ?  0.000000 12.40921 
1 1 1  -23    3    9 o  123.062   11.222  176.651   31.311  176.651   31.311   0.0000   0.0000  123.062   11.222  ?   ?  0.000000 11.22188 
1 1 1  -23    3   10 o  204.860   11.923  488.227   55.754  488.227   55.754   0.0000   0.0000  204.860   11.923  ?   ?  0.000000 11.92341 
1 1 1  -23    3   11 o  340.472   14.776  1357.13  115.053  1357.13  115.053   0.0000   0.0000  340.472   14.776  ?   ?  0.000000 14.77586 
1 1 1  -23    3   12 o  150.790   11.711  265.652   40.164  265.652   40.164   0.0000   0.0000  150.790   11.711  ?   ?  0.000000 11.71070 
1 1 1  -23    3   13 o  116.573   8.1664  157.636   21.686  129.208   31.235  184.090   30.131  104.372   13.360  125.547   10.567 -21.17512 17.03408 
1 1 1  -23    3   14 o   62.030   9.5308   45.603   13.120   69.716   18.511   21.265   18.598   76.705   10.828   44.214   15.189 32.49041 18.65369 
1 1 1  -23    3   15 o   41.372   11.428   20.609   11.197   13.982   16.367   26.439   15.351   38.327   14.130   46.859   13.535 -8.531960 19.56645 
1 1 1  -23    3   16 o  115.780   12.088  159.161   31.612  159.161   31.612   0.0000   0.0000  115.780   12.088  ?   ?  0.000000 12.08817 
1 1 1  -23    3   17 f  306.992   10.084  1104.67   70.868  1133.81  100.461  1075.81   99.986  307.628   14.284  299.340   14.615 8.288513 20.43601 
1 1 1  -23    3   18 o   58.519   14.643   42.888   19.595   0.0000   0.0000   42.888   19.595  ?   ?    58.519   14.643 0.000000 14.64332 
1 1 1  -23    3   19 o  121.915   8.4627  174.717   23.505  170.736   33.092  178.771   33.393  118.884   12.320  121.771   12.123 -2.886307 17.28477 
1 1 1  -23    3   20 o   67.563   9.7243   54.984   14.628   37.667   20.423   73.228   20.963   54.326   15.587   77.184   12.257 -22.85746 19.82875 
1 1 1  -23    3   21 o  150.067   8.7527  266.622   29.980  255.064   41.482  279.260   43.378  144.292   12.669  151.039   12.644 -6.747299 17.89902 
1 1 1  -23    3   22 o   52.790   16.222   36.444   21.525   0.0000   0.0000   36.444   21.525  ?   ?    52.790   16.222 0.000000 16.22189 
1 1 1  -23    3   23 o   88.954   8.3460   94.689   16.821   0.0000   0.0000   94.689   16.821  ?   ?    88.954   8.3460 0.000000 8.346028 
1 1 1  -23    3   24 o   43.438   15.555   23.047   19.638   0.0000   0.0000   23.047   19.638  ?   ?    43.438   15.555 0.000000 15.55467 
1 1 1  -23    3   25 o   49.455   17.138   32.668   23.694   0.0000   0.0000   32.668   23.694  ?   ?    49.455   17.138 0.000000 17.13760 
1 1 1  -23    3   26 o   33.325   10.657   13.718   9.1973   0.0000   0.0000   13.718   9.1973  ?   ?    33.325   10.657 0.000000 10.65683 
1 1 1  -23    3   27 o   46.610   10.578   28.022   11.043   0.0000   0.0000   28.022   11.043  ?   ?    46.610   10.578 0.000000 10.57820 
1 1 1  -23    3   28 o   74.243   8.5136   67.759   14.228   0.0000   0.0000   67.759   14.228  ?   ?    74.243   8.5136 0.000000 8.513577 
1 1 1  -23    4    1 o   73.024   7.7907   61.979   12.841   66.101   17.830   57.538   18.508   75.011   10.670   69.652   12.025 5.358078 16.07639 
1 1 1  -23    4    2 f  279.465   9.0778  899.724   58.080  856.240   82.278  942.916   81.999  271.846   13.242  285.454   12.561 -13.60794 18.25250 
1 1 1  -23    4    3 o  483.922   12.695  2708.61  140.710  2898.55  199.526  2520.70  198.466  498.617   17.483  464.384   18.681 34.23303 25.58546 
1 1 1  -23    4    4 o  244.024   8.6388  686.258   48.250  718.537   68.793  655.003   67.692  249.068   12.084  237.695   12.466 11.37360 17.36211 
1 1 1  -23    4    5 o  257.810   8.8643  766.342   52.312  781.950   74.685  751.310   73.294  259.659   12.584  254.505   12.602 5.154129 17.80907 
1 1 1  -23    4    6 o  257.428   8.8811  764.328   52.332  738.152   74.414  789.943   73.611  252.103   12.919  260.967   12.339 -8.863388 17.86500 
1 1 1  -23    4    7 o   50.508   10.866   30.593   12.207   12.810   18.042   45.607   16.578   38.970   14.740   61.723   12.149 -22.75316 19.10138 
1 1 1  -23    4    8 o  158.264   7.9975  289.141   28.922  307.238   41.582  272.183   40.253  162.611   11.224  152.941   11.567 9.669678 16.11688 
1 1 1  -23    4    9 o  284.253   13.413  940.956   87.160  940.956   87.160   0.0000   0.0000  284.253   13.413  ?   ?  0.000000 13.41346 
1 1 1  -23    4   10 o   85.050   11.918   85.459   22.601   85.459   22.601   0.0000   0.0000   85.050   11.918  ?   ?  0.000000 11.91840 
1 1 1  -23    4   11 o  190.469   11.822  422.719   51.365  422.719   51.365   0.0000   0.0000  190.469   11.822  ?   ?  0.000000 11.82195 
1 1 1  -23    4   13 o  107.455   8.2587  134.139   20.188  139.797   29.339  129.051   27.822  108.941   11.943  104.655   11.802 4.286018 16.79082 
1 1 1  -23    4   14 o  179.682   8.3844  374.239   34.441  379.302   49.122  369.343   48.302  179.862   11.982  177.489   11.941 2.373184 16.91576 
1 1 1  -23    4   15 o  202.887   12.335  484.507   57.099  484.507   57.099   0.0000   0.0000  202.887   12.335  ?   ?  0.000000 12.33491 
1 1 1  -23    4   16 o  190.943   8.5522  424.344   37.340  399.684   52.860  448.905   52.755  183.658   12.632  195.058   11.854 -11.39948 17.32269 
1 1 1  -23    4   17 o  112.863   8.3519  149.028   21.456  158.416   30.841  140.222   29.869  115.239   11.843  108.201   12.257 7.037331 17.04376 
1 1 1  -23    4   18 o  159.314   8.4307  297.008   30.681  280.852   43.783  312.597   43.006  152.993   12.595  161.963   11.661 -8.969727 17.16415 
1 1 1  -23    4   19 o  156.046   8.4415  285.865   30.085  277.388   42.866  294.095   42.235  151.636   12.441  156.511   11.860 -4.875763 17.18770 
1 1 1  -23    4   20 o  156.825   8.5140  289.760   30.494  296.345   43.419  283.350   42.837  156.405   12.206  152.836   12.331 3.568939 17.35058 
1 1 1  -23    4   21 o   45.789   12.119   26.336   12.918   8.2305   16.906   51.740   20.026   34.436   13.893   63.640   14.098 -29.20464 19.79367 
1 1 1  -23    4   22 o  136.399   8.7878  221.593   27.332  234.293   37.935  207.884   39.414  137.988   12.115  128.842   13.547 9.145645 18.17388 
1 1 1  -23    4   23 o   55.387   11.954   38.989   14.733   0.0000   0.0000   38.989   14.733  ?   ?    55.387   11.954 0.000000 11.95440 
1 1 1  -23    4   25 f   52.572   16.410   37.890   21.929   0.0000   0.0000   37.890   21.929  ?   ?    52.572   16.410 0.000000 16.41028 
1 1 1  -23    4   26 o   47.886   16.901   31.150   23.110   0.0000   0.0000   31.150   23.110  ?   ?    47.886   16.901 0.000000 16.90143 
1 1 1  -23    4   27 o  100.520   7.9225  122.225   18.109   0.0000   0.0000  122.225   18.109  ?   ?   100.520   7.9225 0.000000 7.922500 
1 1 1  -23    4   28 o   64.136   9.0436   51.074   12.928   0.0000   0.0000   51.074   12.928  ?   ?    64.136   9.0436 0.000000 9.043602 
1 1 1  -23    5    1 o   99.003   7.4128  113.262   16.702  117.139   23.412  109.245   23.833  100.320   10.328   96.751   10.937 3.569191 15.04271 
1 1 1  -23    5    2 o   96.334   7.7649  107.381   17.003  124.179   24.597   92.009   23.530  103.271   10.537   88.505   11.898 14.76595 15.89355 
1 1 1  -23    5    3 f  217.896   8.2923  547.002   41.345  595.662   58.918  499.790   58.034  226.900   11.363  207.627   12.247 19.27264 16.70675 
1 1 1  -23    5    4 o  222.776   8.3894  571.967   42.768  621.907   61.058  523.864   59.925  231.766   11.528  212.502   12.354 19.26385 16.89768 
1 1 1  -23    5    5 o  295.391   9.4182  1006.59   63.696  991.127   90.549  1021.73   89.617  292.111   13.559  296.696   13.209 -4.584229 18.92936 
1 1 1  -23    5    6 o   75.787   8.3629   66.926   14.288   82.573   21.043   53.542   19.462   83.805   11.236   66.839   13.170 16.96590 17.31201 
1 1 1  -23    5    7 o  113.096   7.9033  147.945   20.362  165.695   29.963  132.713   27.756  119.230   11.089  106.511   11.552 12.71960 16.01316 
1 1 1  -23    5    8 o  393.483   11.134  1791.97  100.335  1978.35  142.826  1610.37  140.983  411.779   15.156  370.787   16.628 40.99152 22.49905 
1 1 1  -23    5    9 o  154.173   11.668  276.858   40.934  276.858   40.934   0.0000   0.0000  154.173   11.668  ?   ?  0.000000 11.66840 
1 1 1  -23    5   10 o  178.897   11.644  372.583   47.494  372.583   47.494   0.0000   0.0000  178.897   11.644  ?   ?  0.000000 11.64409 
1 1 1  -23    5   11 o   94.941   12.195  106.380   25.929  106.380   25.929   0.0000   0.0000   94.941   12.195  ?   ?  0.000000 12.19465 
1 1 1  -23    5   12 o  202.807   12.163  480.182   56.288  480.182   56.288   0.0000   0.0000  202.807   12.163  ?   ?  0.000000 12.16274 
1 1 1  -23    5   13 o  155.420   11.871  283.017   41.975  283.017   41.975   0.0000   0.0000  155.420   11.871  ?   ?  0.000000 11.87098 
1 1 1  -23    5   14 o  194.752   12.427  445.598   55.192  445.598   55.192   0.0000   0.0000  194.752   12.427  ?   ?  0.000000 12.42692 
1 1 1  -23    5   15 o   56.810   10.766   38.870   13.508   37.501   18.664   40.377   19.574   55.258   14.540   57.276   14.802 -2.017975 20.74872 
1 1 1  -23    5   16 o  130.490   8.3102  198.569   24.730  200.604   35.269  196.600   34.686  129.985   11.970  128.701   11.891 1.284225 16.87229 
1 1 1  -23    5   17 o   77.101   12.708   72.293   21.679   0.0000   0.0000   72.293   21.679  ?   ?    77.101   12.708 0.000000 12.70774 
1 1 1  -23    5   18 o   54.343   10.400   35.901   12.485   48.398   18.518   25.486   16.905   62.433   13.343   45.902   14.420 16.53164 19.64585 
1 1 1  -23    5   19 o   31.273   10.880   10.586   9.5539   26.334   14.002  -3.1335   13.069   46.054   12.802   25.654   11.330 20.40001 17.09550 
1 1 1  -23    5   20 o  102.557   9.1979  125.057   21.395   85.695   28.936  172.531   31.778   81.734   16.016  119.308   11.772 -37.57431 19.87714 
1 1 1  -23    5   21 o  120.505   8.9230  172.712   24.475  155.850   33.595  191.787   35.730  111.978   13.350  124.806   12.663 -12.82853 18.40024 
1 1 1  -23    5   22 o   83.169   11.010   84.942   20.476   49.962   30.306  114.323   27.774   60.336   19.350   95.494   13.026 -35.15731 23.32588 
1 1 1  -23    5   23 o   78.826   8.5581   74.702   15.217   0.0000   0.0000   74.702   15.217  ?   ?    78.826   8.5581 0.000000 8.558111 
1 1 1  -23    5   24 o   59.297   12.244   44.971   16.092   0.0000   0.0000   44.971   16.092  ?   ?    59.297   12.244 0.000000 12.24374 
1 1 1  -23    5   25 o   41.208   15.893   18.661   21.243   0.0000   0.0000   18.661   21.243  ?   ?    41.208   15.893 0.000000 15.89341 
1 1 1  -23    5   26 o   92.180   14.968  114.600   30.545   0.0000   0.0000  114.600   30.545  ?   ?    92.180   14.968 0.000000 14.96751 
1 1 1  -23    5   27 o   54.444   16.620   42.742   22.643   0.0000   0.0000   42.742   22.643  ?   ?    54.444   16.620 0.000000 16.62030 
1 1 1  -23    6    1 o  150.809   7.5816  262.076   26.127  322.422   37.868  207.251   36.094  167.024   9.9349  133.484   11.921 33.54002 15.51788 
1 1 1  -23    6    2 o  163.936   7.7393  309.687   29.003  307.364   41.525  311.901   40.526  162.849   11.191  164.109   10.833 -1.259537 15.57545 
1 1 1  -23    6    3 o  330.924   9.9429  1263.26   75.343  1273.20  106.990  1253.47  106.119  331.159   14.126  328.581   14.121 2.578674 19.97334 
1 1 1  -23    6    4 o  195.045   8.0919  438.479   36.103  430.109   51.545  446.540   50.583  192.583   11.731  196.323   11.287 -3.740540 16.27894 
1 1 1  -23    6    5 o  411.927   11.395  1962.16  107.506  2129.07  152.640  1797.86  151.439  427.480   15.602  392.231   16.882 35.24869 22.98726 
1 1 1  -23    6    6 o  183.052   8.0357  386.440   33.638  384.483   48.066  388.318   47.093  181.990   11.581  182.957   11.283 -0.9672546 16.16874 
1 1 1  -23    6    7 o  268.326   9.0612  830.867   55.657  916.625   79.391  747.983   78.049  281.051   12.352  253.526   13.477 27.52484 18.28174 
1 1 1  -23    6    8 o   33.866   11.064   12.763   9.8815   7.8580   16.260   15.635   12.443   34.825   13.766   37.603   12.423 -2.778172 18.54277 
1 1 1  -23    6    9 o  224.006   12.514  584.116   64.007  584.116   64.007   0.0000   0.0000  224.006   12.514  ?   ?  0.000000 12.51413 
1 1 1  -23    6   10 o   48.403   14.060   27.884   16.523   27.884   16.523   0.0000   0.0000   48.403   14.060  ?   ?  0.000000 14.06048 
1 1 1  -23    6   11 o  133.144   11.615  207.273   35.098  207.273   35.098   0.0000   0.0000  133.144   11.615  ?   ?  0.000000 11.61518 
1 1 1  -23    6   12 o  207.451   12.282  502.977   58.146  502.977   58.146   0.0000   0.0000  207.451   12.282  ?   ?  0.000000 12.28167 
1 1 1  -23    6   13 o  239.720   12.923  674.076   70.754  674.076   70.754   0.0000   0.0000  239.720   12.923  ?   ?  0.000000 12.92287 
1 1 1  -23    6   14 o  143.799   8.3236  240.177   27.322  262.973   39.746  219.755   37.619  149.565   11.685  136.505   12.148 13.06006 16.85587 
1 1 1  -23    6   15 o  104.983   8.5961  128.761   20.507  172.053   30.285   92.104   27.868  120.775   11.061   87.042   14.474 33.73227 18.21673 
1 1 1  -23    6   16 o  141.398   11.756  237.173   37.762   0.0000   0.0000  237.173   37.762  ?   ?   141.398   11.756 0.000000 11.75584 
1 1 1  -23    6   17 o   65.266   9.6359   50.895   13.984   50.955   20.101   50.840   19.467   64.038   14.077   64.078   13.669 -0.3970337E-01 19.62169 
1 1 1  -23    6   18 o   67.023   13.844   55.974   20.567   55.974   20.567   0.0000   0.0000   67.023   13.844  ?   ?  0.000000 13.84434 
1 1 1  -23    6   19 o   46.912   11.321   27.251   12.035   36.890   16.456   16.170   17.645   54.190   13.338   39.706   14.665 14.48390 19.82339 
1 1 1  -23    6   20 o   92.929   9.2442  102.965   19.432  103.103   26.283  102.798   28.861   91.382   12.905   90.487   14.395 0.8951340 19.33255 
1 1 1  -23    6   21 o   51.740   13.725   34.276   16.545   1.4003   26.553   55.140   21.153   37.776   16.430   65.451   14.482 -27.67529 21.90077 
1 1 1  -23    6   22 o  153.784   9.2695  283.061   32.527  263.006   47.253  301.122   44.842  143.907   14.522  155.841   12.661 -11.93452 19.26600 
1 1 1  -23    6   23 o  153.813   14.061  300.838   49.034  300.838   49.034   0.0000   0.0000  153.813   14.061  ?   ?  0.000000 14.06136 
1 1 1  -23    6   24 o  130.526   7.7797  202.600   23.173   0.0000   0.0000  202.600   23.173  ?   ?   130.526   7.7797 0.000000 7.779715 
1 1 1  -23    6   25 o   60.189   9.8324   45.036   13.099   0.0000   0.0000   45.036   13.099  ?   ?    60.189   9.8324 0.000000 9.832361 
1 1 1  -23    6   26 o   33.390   13.795   7.9375   17.158   0.0000   0.0000   7.9375   17.158  ?   ?    33.390   13.795 0.000000 13.79488 
1 1 1  -23    6   27 o   35.610   14.367   11.564   18.076   0.0000   0.0000   11.564   18.076  ?   ?    35.610   14.367 0.000000 14.36652 
1 1 1  -23    7    1 o  251.540   8.6481  728.840   49.795  753.742   71.234  705.045   69.633  255.186   12.212  246.759   12.349 8.427261 17.36759 
1 1 1  -23    7    2 o  177.195   7.8357  361.789   31.751  467.052   45.600  262.729   44.236  201.083   9.9228  150.171   12.977 50.91209 16.33586 
1 1 1  -23    7    3 o  451.502   12.067  2357.72  124.785  2535.44  177.204  2182.89  175.750  466.376   16.601  432.163   17.778 34.21347 24.32367 
1 1 1  -23    7    4 o  211.992   8.2617  518.013   40.073  531.004   57.283  505.561   56.080  214.040   11.719  208.825   11.762 5.214706 16.60376 
1 1 1  -23    7    5 o  225.915   8.4694  588.484   43.785  600.343   62.496  577.050   61.363  227.506   12.025  223.032   12.046 4.473877 17.02137 
1 1 1  -23    7    6 f  288.571   9.3669  961.047   61.883  956.395   88.133  965.571   86.912  286.840   13.440  288.290   13.186 -1.450714 18.82827 
1 1 1  -23    7    7 o  262.185   9.0265  793.390   54.173  850.808   77.373  738.179   75.872  270.674   12.503  251.896   13.185 18.77768 18.17057 
1 1 1  -23    7    8 o  166.036   8.0175  318.263   30.427  326.391   43.810  310.689   42.291  167.529   11.477  163.456   11.357 4.073257 16.14579 
1 1 1  -23    7    9 f  113.484   11.924  150.938   30.558  150.938   30.558   0.0000   0.0000  113.484   11.924  ?   ?  0.000000 11.92388 
1 1 1  -23    7   10 o  124.826   12.323  182.693   34.804  182.693   34.804   0.0000   0.0000  124.826   12.323  ?   ?  0.000000 12.32315 
1 1 1  -23    7   11 o  185.985   11.847  403.559   50.250  403.559   50.250   0.0000   0.0000  185.985   11.847  ?   ?  0.000000 11.84738 
1 1 1  -23    7   12 o   85.041   12.687   86.142   23.978   86.142   23.978   0.0000   0.0000   85.041   12.687  ?   ?  0.000000 12.68715 
1 1 1  -23    7   13 o  197.029   12.190  455.291   54.791  455.291   54.791   0.0000   0.0000  197.029   12.190  ?   ?  0.000000 12.19017 
1 1 1  -23    7   14 o  345.720   15.392  1422.99  121.682  1422.99  121.682   0.0000   0.0000  345.720   15.392  ?   ?  0.000000 15.39193 
1 1 1  -23    7   15 o  104.324   11.944  129.570   28.051   0.0000   0.0000  129.570   28.051  ?   ?   104.324   11.944 0.000000 11.94427 
1 1 1  -23    7   16 o   34.209   11.289   13.245   10.276 -12.2686   14.633   38.068   14.433   23.901   11.103   55.841   11.652 -31.93974 16.09485 
1 1 1  -23    7   17 o   59.433   10.435   42.711   13.699   35.056   19.124   50.779   19.633   53.042   15.039   63.932   13.801 -10.89043 20.41173 
1 1 1  -23    7   18 o   81.270   9.0539   78.376   16.582   70.210   23.518   86.449   23.384   75.067   14.186   84.186   12.495 -9.118713 18.90412 
1 1 1  -23    7   19 o  135.277   8.4921  215.513   26.202  207.998   37.540  222.652   36.590  130.779   12.681  135.814   11.871 -5.035355 17.37025 
1 1 1  -23    7   20 o  125.159   9.0746  186.034   25.860  194.936   39.444  179.324   34.248  125.249   13.975  120.997   12.528 4.252243 18.76834 
1 1 1  -23    7   21 o   95.372   9.9651  109.732   21.466  117.659   33.349  104.124   28.050   95.443   15.794   90.815   13.916 4.628143 21.04986 
1 1 1  -23    7   22 o  153.308   13.966  296.454   48.545  296.454   48.545   0.0000   0.0000  153.308   13.966  ?   ?  0.000000 13.96599 
1 1 1  -23    7   23 o  152.533   9.2609  279.419   32.230  284.056   47.663  275.512   43.749  149.470   14.076  148.250   13.004 1.220276 19.16351 
1 1 1  -23    7   24 o  108.222   8.1609  140.082   20.098   0.0000   0.0000  140.082   20.098  ?   ?   108.222   8.1609 0.000000 8.160944 
1 1 1  -23    7   25 o   85.835   8.4266   89.123   16.368   0.0000   0.0000   89.123   16.368  ?   ?    85.835   8.4266 0.000000 8.426563 
1 1 1  -23    7   26 o   48.493   10.838   30.199   11.745   0.0000   0.0000   30.199   11.745  ?   ?    48.493   10.838 0.000000 10.83825 
1 1 1  -23    7   27 o   54.817   11.219   38.697   13.623   0.0000   0.0000   38.697   13.623  ?   ?    54.817   11.219 0.000000 11.21877 
1 1 1  -23    8    1 o  317.963   9.6412  1165.61   70.194  1252.09  100.332  1082.70   98.241  328.695   13.343  305.424   14.069 23.27072 19.38982 
1 1 1  -23    8    2 o  388.618   10.877  1743.86   96.802  1844.55  137.824  1645.82  135.992  398.340   15.120  375.991   15.813 22.34882 21.87847 
1 1 1  -23    8    3 o  168.684   7.8127  328.010   30.129  371.074   43.107  286.877   42.129  179.039   10.549  157.134   11.781 21.90489 15.81401 
1 1 1  -23    8    4 o  199.734   8.1217  459.880   37.110  514.323   53.090  407.866   51.893  210.757   11.027  187.402   12.145 23.35446 16.40364 
1 1 1  -23    8    5 o  325.570   9.9050  1223.73   73.841  1266.26  105.354  1182.66  103.523  330.027   13.957  318.849   14.198 11.17844 19.90946 
1 1 1  -23    8    6 o  143.508   7.8094  237.732   25.595  243.350   36.939  232.545   35.497  144.664   11.226  141.432   11.036 3.232742 15.74217 
1 1 1  -23    8    7 o  114.837   7.8521  152.536   20.547  161.066   29.849  144.854   28.326  117.485   11.219  111.355   11.250 6.130264 15.88826 
1 1 1  -23    8    8 o  324.099   9.9970  1214.61   74.187  1198.75  105.658  1230.04  104.189  320.467   14.419  324.787   14.026 -4.319489 20.11588 
1 1 1  -23    8    9 o  198.736   8.3471  456.184   37.944  479.387   54.569  434.462   52.797  202.984   11.777  193.155   11.983 9.828552 16.80153 
1 1 1  -23    8   11 o  109.407   12.067  140.919   29.762  140.919   29.762   0.0000   0.0000  109.407   12.067  ?   ?  0.000000 12.06669 
1 1 1  -23    8   12 o  238.613   12.866  667.474   70.118  667.474   70.118   0.0000   0.0000  238.613   12.866  ?   ?  0.000000 12.86606 
1 1 1  -23    8   13 o  157.375   11.924  291.154   42.699  291.154   42.699   0.0000   0.0000  157.375   11.924  ?   ?  0.000000 11.92405 
1 1 1  -23    8   15 f  180.090   12.490  384.891   51.246  384.891   51.246   0.0000   0.0000  180.090   12.490  ?   ?  0.000000 12.49026 
1 1 1  -23    8   16 o  139.678   8.3014  227.899   26.462  228.573   38.886  227.318   36.113  138.319   12.395  138.327   11.492 -0.8209229E-02 16.90233 
1 1 1  -23    8   17 o   98.178   8.6884  113.506   19.353  105.719   27.353  121.312   27.386   93.137   13.179  100.294   12.159 -7.157364 17.93109 
1 1 1  -23    8   18 o   58.019   11.042   41.192   14.150   12.564   19.197   75.249   20.938   38.562   15.043   78.556   12.007 -39.99464 19.24753 
1 1 1  -23    8   19 o   92.412   9.5860  101.932   20.013  110.888   31.637   95.957   25.841   93.781   15.238   88.114   13.198 5.667580 20.15935 
1 1 1  -23    8   20 o   99.935   9.8323  119.818   22.234  110.776   35.675  125.561   28.431   91.805   17.591  100.958   12.555 -9.152939 21.61194 
1 1 1  -23    8   21 o   99.551   9.8325  119.463   22.147  140.012   34.067  104.422   29.146  104.986   14.545   90.464   14.547 14.52180 20.57121 
1 1 1  -23    8   22 o   36.386   13.052   14.758   13.833   37.588   23.537   2.7116   17.098   53.277   17.049   31.574   13.449 21.70232 21.71551 
1 1 1  -23    8   23 o   35.363   12.892   13.647   13.567   24.299   23.605   8.3932   16.578   45.506   16.933   33.894   13.728 11.61249 21.79889 
1 1 1  -23    8   24 o   53.118   13.090   36.898   15.836   36.940   26.205   36.874   19.876   52.142   18.025   52.279   15.486 -0.1368637 23.76382 
1 1 1  -23    8   25 o   31.632   10.748   11.811   9.3064   0.0000   0.0000   11.811   9.3064  ?   ?    31.632   10.748 0.000000 10.74768 
1 1 1  -23    8   26 o  102.705   7.9429  126.925   18.556   0.0000   0.0000  126.925   18.556  ?   ?   102.705   7.9429 0.000000 7.942934 
1 1 1  -23    9    1 o  121.783   7.6394  171.208   21.220  165.189   30.558  176.814   29.491  119.102   11.328  123.384   10.527 -4.282761 15.46412 
1 1 1  -23    9    2 o  199.508   8.0676  458.685   36.822  437.983   52.910  478.129   51.277  194.324   11.935  203.232   11.048 -8.908127 16.26302 
1 1 1  -23    9    3 o  186.827   7.9350  402.319   33.907  476.547   48.776  332.901   47.169  202.956   10.519  169.227   12.242 33.72971 16.14033 
1 1 1  -23    9    4 o  362.303   10.485  1516.20   86.989  1493.80  123.884  1537.98  122.176  358.135   15.123  363.565   14.689 -5.429413 21.08290 
1 1 1  -23    9    5 o  120.545   7.9594  167.975   21.872  176.787   31.761  160.026   30.164  123.155   11.378  117.121   11.378 6.033989 16.09102 
1 1 1  -23    9    6 f  248.522   8.8177  712.689   50.157  720.801   71.897  704.998   70.006  249.066   12.633  246.366   12.436 2.700455 17.72684 
1 1 1  -23    9    7 o  309.740   9.7077  1108.59   68.845  1127.80   98.357  1090.13   96.397  311.138   13.824  305.902   13.782 5.235626 19.52019 
1 1 1  -23    9    8 o  245.938   8.8058  698.577   49.567  774.423   71.026  626.570   69.205  258.131   12.036  231.833   13.075 26.29865 17.77101 
1 1 1  -23    9    9 o   93.091   11.257  101.844   23.536   0.0000   0.0000  101.844   23.536  ?   ?    93.091   11.257 0.000000 11.25704 
1 1 1  -23    9   10 o  160.968   12.104  302.953   44.339  302.953   44.339   0.0000   0.0000  160.968   12.104  ?   ?  0.000000 12.10443 
1 1 1  -23    9   11 o  327.597   14.744  1262.63  110.444  1262.63  110.444   0.0000   0.0000  327.597   14.744  ?   ?  0.000000 14.74405 
1 1 1  -23    9   12 o  143.489   11.770  241.793   38.375  241.793   38.375   0.0000   0.0000  143.489   11.770  ?   ?  0.000000 11.76959 
1 1 1  -23    9   14 o  105.019   12.426  131.610   29.336  131.610   29.336   0.0000   0.0000  105.019   12.426  ?   ?  0.000000 12.42577 
1 1 1  -23    9   15 o  238.708   13.332  679.295   72.665  679.295   72.665   0.0000   0.0000  238.708   13.332  ?   ?  0.000000 13.33172 
1 1 1  -23    9   16 o   20.554   9.3325  -5.4010   9.5580 -19.9400   14.510   5.7425   12.703   21.428   10.275   30.201   12.092 -8.772970 15.86792 
1 1 1  -23    9   17 o   82.232   9.0776   80.166   16.828   61.283   23.640   99.564   23.960   69.724   15.218   90.801   11.789 -21.07623 19.25006 
1 1 1  -23    9   18 o  103.139   8.6703  125.614   20.311  119.260   28.905  131.810   28.545   98.666   13.103  104.236   12.175 -5.570610 17.88611 
1 1 1  -23    9   19 o   85.583   9.9490   87.972   19.156   95.402   28.685   81.992   25.735   86.855   14.946   80.626   14.455 6.228477 20.79219 
1 1 1  -23    9   20 f  113.089   9.4368  152.835   24.242  139.912   36.655  162.882   32.320  104.488   15.795  115.088   12.448 -10.60002 20.11062 
1 1 1  -23    9   21 o  101.586   9.5733  124.142   22.032  119.359   34.129  127.559   28.847   95.683   16.132  101.236   12.709 -5.552620 20.53733 
1 1 1  -23    9   22 o   58.803   12.169   43.776   15.863   26.879   28.338   51.487   19.143   48.382   18.433   63.232   13.609 -14.85046 22.91234 
1 1 1  -23    9   23 o  115.615   9.4317  161.433   24.781  191.266   38.182  139.721   32.573  122.490   13.840  104.452   13.952 18.03819 19.65180 
1 1 1  -23    9   24 o   42.200   13.491   22.819   14.740   20.641   26.475   23.798   17.744   44.061   17.518   43.317   14.838 0.7444344 22.95765 
1 1 1  -23    9   25 o   58.497   9.5398   42.476   12.352   0.0000   0.0000   42.476   12.352  ?   ?    58.497   9.5398 0.000000 9.539783 
1 1 1  -23    9   26 o   36.739   10.967   17.106   9.9381   0.0000   0.0000   17.106   9.9381  ?   ?    36.739   10.967 0.000000 10.96693 
1 1 1  -23   10    1 o  445.397   11.914  2293.86  121.540  2361.50  173.314  2228.41  170.489  449.980   16.831  436.999   17.051 12.98062 23.95862 
1 1 1  -23   10    2 o  258.852   8.7722  772.407   51.979  833.256   74.612  715.025   72.455  268.175   12.168  248.241   12.775 19.93372 17.64270 
1 1 1  -23   10    3 o  157.583   7.7761  286.381   28.004  277.826   40.286  294.381   38.956  154.651   11.444  159.341   10.727 -4.689850 15.68568 
1 1 1  -23   10    4 o  164.660   7.8430  312.706   29.520  302.674   42.453  322.098   41.077  161.404   11.550  166.663   10.809 -5.259064 15.81919 
1 1 1  -23   10    5 o  144.377   7.7758  240.604   25.641  206.554   36.925  272.315   35.634  133.014   12.247  153.258   10.201 -20.24419 15.93844 
1 1 1  -23   10    6 o  259.047   8.9223  774.584   52.906  759.451   75.787  788.969   73.891  255.507   12.981  260.602   12.404 -5.095230 17.95469 
1 1 1  -23   10    7 o  264.453   9.0323  807.732   54.678  888.253   78.619  732.298   76.095  276.415   12.439  250.671   13.289 25.74321 18.20256 
1 1 1  -23   10    8 o  148.688   11.291  257.556   38.198   0.0000   0.0000  257.556   38.198  ?   ?   148.688   11.291 0.000000 11.29089 
1 1 1  -23   10    9 o  293.305   13.800  1005.97   92.528  1005.97   92.528   0.0000   0.0000  293.305   13.800  ?   ?  0.000000 13.79986 
1 1 1  -23   10   10 o  244.344   13.012  698.535   72.626  698.535   72.626   0.0000   0.0000  244.344   13.012  ?   ?  0.000000 13.01241 
1 1 1  -23   10   11 o   30.913   13.204   0.0005   16.563   0.0005   16.563   0.0000   0.0000   30.913   13.204  ?   ?  0.000000 13.20445 
1 1 1  -23   10   13 o   47.605   14.124   27.301   16.524   27.301   16.524   0.0000   0.0000   47.605   14.124  ?   ?  0.000000 14.12428 
1 1 1  -23   10   14 o  270.529   13.798  872.089   85.290  872.089   85.290   0.0000   0.0000  270.529   13.798  ?   ?  0.000000 13.79813 
1 1 1  -23   10   15 f   16.018   7.9192 -23.9198   10.688 -23.9198   10.688   0.0000   0.0000   16.018   7.9192  ?   ?  0.000000 7.919185 
1 1 1  -23   10   16 o   48.711   15.109   28.951   18.621   28.951   18.621   0.0000   0.0000   48.711   15.109  ?   ?  0.000000 15.10871 
1 1 1  -23   10   17 o   94.535   8.8916  105.645   19.043   85.222   27.562  124.300   26.343   82.455   15.139  101.626   11.510 -19.17004 19.01721 
1 1 1  -23   10   18 o   57.860   11.474   41.285   14.682   25.014   23.268   52.050   18.925   47.026   16.920   64.514   13.241 -17.48735 21.48483 
1 1 1  -23   10   19 o   48.082   12.984   29.137   14.644   50.264   22.278   13.063   19.432   62.277   15.631   38.642   15.117 23.63514 21.74525 
1 1 1  -23   10   20 o   40.683   13.435   19.967   14.553  -0.7211   25.405   30.072   17.755   36.321   15.928   48.567   14.695 -12.24588 21.67118 
1 1 1  -23   10   21 o   44.811   12.819   25.461   13.833   8.8543   24.134   33.586   16.881   38.928   16.245   50.997   14.010 -12.06931 21.45213 
1 1 1  -23   10   22 o   84.094   10.358   86.410   19.546   65.863   32.268   98.319   24.566   68.283   19.593   88.633   12.432 -20.34979 23.20402 
1 1 1  -23   10   23 o   22.665   10.124  -3.2866   10.733  -8.5573   20.894  -1.3971   12.510   30.056   13.706   25.471   11.173 4.585470 17.68287 
1 1 1  -23   10   24 o   35.507   13.411   13.329   14.923   35.318   26.294   2.8811   18.125   51.063   18.028   31.994   13.743 19.06825 22.66844 
1 1 1  -23   10   25 o   38.388   11.056   18.762   10.256   0.0000   0.0000   18.762   10.256  ?   ?    38.388   11.056 0.000000 11.05555 
1 1 1  -23   11    1 o  147.675   7.6591  251.498   25.840  285.413   37.366  220.411   35.774  156.954   10.444  137.677   11.438 19.27718 15.48882 
1 1 1  -23   11    2 o   97.678   7.9520  110.500   17.652  104.766   25.293  115.946   24.648   94.464   11.947   99.623   10.974 -5.158562 16.22187 
1 1 1  -23   11    3 o  114.483   7.8594  151.521   20.501  135.583   29.285  166.841   28.710  107.604   12.080  119.766   10.565 -12.16238 16.04855 
1 1 1  -23   11    4 o  148.128   7.7810  253.214   26.330  235.056   37.877  270.193   36.626  142.076   11.734  152.609   10.534 -10.53371 15.76837 
1 1 1  -23   11    5 o  142.356   7.8316  234.006   25.459  237.019   37.012  231.300   35.076  142.689   11.410  141.036   10.934 1.653732 15.80324 
1 1 1  -23   11    6 o   61.292   10.007   44.492   13.576   66.558   19.767   24.789   18.679   74.899   11.911   46.810   15.207 28.08871 19.31613 
1 1 1  -23   11    7 o  178.300   11.306  369.635   45.975   0.0000   0.0000  369.635   45.975  ?   ?   178.300   11.306 0.000000 11.30623 
1 1 1  -23   11    8 o  124.434   8.0660  179.266   22.885  190.517   33.330  169.230   31.478  127.655   11.513  120.243   11.562 7.411942 16.31614 
1 1 1  -23   11    9 o  262.683   13.230  806.978   79.415  806.978   79.415   0.0000   0.0000  262.683   13.230  ?   ?  0.000000 13.23037 
1 1 1  -23   11   10 o  129.128   11.977  195.890   35.050  195.890   35.050   0.0000   0.0000  129.128   11.977  ?   ?  0.000000 11.97709 
1 1 1  -23   11   12 o   77.501   14.461   73.198   24.748   73.198   24.748   0.0000   0.0000   77.501   14.461  ?   ?  0.000000 14.46121 
1 1 1  -23   11   13 o  164.235   11.944  318.806   44.661  318.806   44.661   0.0000   0.0000  164.235   11.944  ?   ?  0.000000 11.94367 
1 1 1  -23   11   14 o   16.391   7.8788 -12.6644   8.6518 -12.6644   8.6518   0.0000   0.0000   16.391   7.8788  ?   ?  0.000000 7.878779 
1 1 1  -23   11   15 o   86.591   13.129   91.240   25.245   91.240   25.245   0.0000   0.0000   86.591   13.129  ?   ?  0.000000 13.12889 
1 1 1  -23   11   16 o   75.459   14.385   70.868   23.975   70.868   23.975   0.0000   0.0000   75.459   14.385  ?   ?  0.000000 14.38455 
1 1 1  -23   11   17 o   78.178   17.224   78.838   30.034   78.838   30.034   0.0000   0.0000   78.178   17.224  ?   ?  0.000000 17.22404 
1 1 1  -23   11   18 o   36.765   12.627   15.313   12.853   12.269   20.041   17.440   16.751   38.685   15.286   39.966   14.359 -1.281548 20.97251 
1 1 1  -23   11   19 o   61.720   11.308   47.085   15.410   68.370   24.309   32.783   19.926   72.969   15.033   50.699   15.613 22.27056 21.67330 
1 1 1  -23   11   20 o  100.754   9.6039  121.960   21.914  111.863   33.105  129.835   29.237   92.757   16.155  102.270   12.747 -9.512619 20.57843 
1 1 1  -23   11   21 o   13.892   6.9471 -24.7715   9.2283 -22.6332   17.844 -25.5523   10.782   23.775   11.398   15.651   7.7755 8.123857 13.79773 
1 1 1  -23   11   22 o   23.498   10.538  -4.0955   11.756 -17.6703   23.054   0.6750   13.666   29.301   13.718   27.679   11.912 1.622578 18.16821 
1 1 1  -23   11   23 o   48.949   13.433   31.380   15.528   14.979   26.819   39.649   19.044   42.019   17.292   54.430   14.852 -12.41116 22.79450 
1 1 1  -23   11   24 o   25.539   11.157  -0.7235   12.363  -4.8724   21.129   1.4364   15.245   31.201   14.049   29.141   12.561 2.059860 18.84544 
1 1 1  -23   11   25 o   68.576   7.7816   56.626   12.017   53.860   29.153   57.192   13.190   60.744   18.915   68.578   8.5770 -7.833466 20.76861 
1 1 1  -23   12    1 o   99.318   11.529  115.463   25.763  115.463   25.763   0.0000   0.0000   99.318   11.529  ?   ?  0.000000 11.52922 
1 1 1  -23   12    2 o  272.309   9.0371  855.288   56.336  868.848   81.044  842.609   78.366  273.566   12.960  269.457   12.722 4.109222 18.16075 
1 1 1  -23   12    3 o  357.546   10.402  1477.13   85.170  1447.45  121.910  1505.43  119.038  352.366   15.127  359.620   14.469 -7.254669 20.93269 
1 1 1  -23   12    4 o  135.109   7.7419  210.807   23.878  211.228   34.402  210.416   33.170  134.690   11.244  134.501   10.850 0.1887054 15.62524 
1 1 1  -23   12    5 o  249.898   8.7563  720.857   50.085  705.151   71.996  735.586   69.721  246.179   12.801  251.640   12.122 -5.461685 17.62981 
1 1 1  -23   12    6 o  248.771   12.279  719.623   69.809   0.0000   0.0000  719.623   69.809  ?   ?   248.771   12.279 0.000000 12.27883 
1 1 1  -23   12    7 o  147.894   7.8717  252.789   26.592  235.561   38.431  268.615   36.834  141.984   11.917  151.962   10.641 -9.977448 15.97602 
1 1 1  -23   12    8 o  158.975   11.643  295.080   42.137  295.080   42.137   0.0000   0.0000  158.975   11.643  ?   ?  0.000000 11.64284 
1 1 1  -23   12    9 o   96.545   12.571  110.450   27.162  110.450   27.162   0.0000   0.0000   96.545   12.571  ?   ?  0.000000 12.57072 
1 1 1  -23   12   10 o  201.624   12.319  476.747   56.669  476.747   56.669   0.0000   0.0000  201.624   12.319  ?   ?  0.000000 12.31909 
1 1 1  -23   12   11 o   66.748   14.931   54.724   22.275   54.724   22.275   0.0000   0.0000   66.748   14.931  ?   ?  0.000000 14.93132 
1 1 1  -23   12   12 o  121.591   12.486  175.731   34.311  175.731   34.311   0.0000   0.0000  121.591   12.486  ?   ?  0.000000 12.48636 
1 1 1  -23   12   13 o   91.356   12.963  100.572   26.387  100.572   26.387   0.0000   0.0000   91.356   12.963  ?   ?  0.000000 12.96314 
1 1 1  -23   12   14 o   95.653   12.322  110.054   26.393  110.054   26.393   0.0000   0.0000   95.653   12.322  ?   ?  0.000000 12.32213 
1 1 1  -23   12   15 o  109.691   12.021  144.514   29.734  144.514   29.734   0.0000   0.0000  109.691   12.021  ?   ?  0.000000 12.02116 
1 1 1  -23   12   16 o   58.020   18.083   42.674   26.638   42.674   26.638   0.0000   0.0000   58.020   18.083  ?   ?  0.000000 18.08253 
1 1 1  -23   12   18 o   54.843   12.041   37.568   14.723   13.075   23.378   53.669   18.954   40.832   16.385   65.405   13.098 -24.57279 20.97726 
1 1 1  -23   12   19 o   63.250   11.441   49.550   15.979   12.905   25.822   72.287   20.340   41.786   17.056   76.441   12.002 -34.65495 20.85548 
1 1 1  -23   12   20 o   30.440   11.694   8.2209   11.468   5.1793   21.767   9.3896   13.492   36.095   15.267   32.664   12.648 3.431023 19.82512 
1 1 1  -23   12   21 f   63.493   12.111   50.757   16.986   78.006   29.720   37.540   20.699   75.977   17.434   53.381   15.801 22.59595 23.52913 
1 1 1  -23   12   22 o   29.236   11.653   6.4513   11.744 -36.6596   23.184   21.332   13.621   25.258   12.317   41.162   12.945 -15.90376 17.86896 
1 1 1  -23   12   23 o   71.681   11.356   64.571   18.040   71.203   30.904   61.143   22.218   70.413   18.795   67.793   14.719 2.619812 23.87226 
1 1 1  -23   12   24 o   44.526   13.545   25.851   15.056   9.8804   26.705   33.293   18.230   39.769   16.869   49.850   14.847 -10.08047 22.47237 
1 1 1  -23   13    1 o  241.661   12.401  677.666   68.470  677.666   68.470   0.0000   0.0000  241.661   12.401  ?   ?  0.000000 12.40076 
1 1 1  -23   13    2 o  238.544   12.409  660.677   67.625  660.677   67.625   0.0000   0.0000  238.544   12.409  ?   ?  0.000000 12.40896 
1 1 1  -23   13    3 o  205.545   11.901  490.715   55.837  490.715   55.837   0.0000   0.0000  205.545   11.901  ?   ?  0.000000 11.90084 
1 1 1  -23   13    4 o   56.700   13.767   38.848   17.713   38.848   17.713   0.0000   0.0000   56.700   13.767  ?   ?  0.000000 13.76714 
1 1 1  -23   13    6 o  112.930   11.532  149.360   29.436  149.360   29.436   0.0000   0.0000  112.930   11.532  ?   ?  0.000000 11.53187 
1 1 1  -23   13    7 o  167.908   11.602  328.872   44.383  328.872   44.383   0.0000   0.0000  167.908   11.602  ?   ?  0.000000 11.60187 
1 1 1  -23   13    8 o   88.775   12.164   93.406   24.105   93.406   24.105   0.0000   0.0000   88.775   12.164  ?   ?  0.000000 12.16406 
1 1 1  -23   13    9 o  259.308   13.250  789.536   78.503  789.536   78.503   0.0000   0.0000  259.308   13.250  ?   ?  0.000000 13.24986 
1 1 1  -23   13   10 o  180.443   12.090  382.654   49.721  382.654   49.721   0.0000   0.0000  180.443   12.090  ?   ?  0.000000 12.08965 
1 1 1  -23   13   11 o  127.611   11.843  192.546   34.251  192.546   34.251   0.0000   0.0000  127.611   11.843  ?   ?  0.000000 11.84330 
1 1 1  -23   13   12 o  130.384   12.316  202.048   36.376  202.048   36.376   0.0000   0.0000  130.384   12.316  ?   ?  0.000000 12.31588 
1 1 1  -23   13   13 o   71.174   14.675   62.738   23.148   62.738   23.148   0.0000   0.0000   71.174   14.675  ?   ?  0.000000 14.67490 
1 1 1  -23   13   14 o  114.426   12.121  156.952   31.313  156.952   31.313   0.0000   0.0000  114.426   12.121  ?   ?  0.000000 12.12120 
1 1 1  -23   13   15 o  134.318   13.503  218.880   41.015  218.880   41.015   0.0000   0.0000  134.318   13.503  ?   ?  0.000000 13.50322 
1 1 1  -23   13   17 f  123.187   14.379  188.284   39.843  188.284   39.843   0.0000   0.0000  123.187   14.379  ?   ?  0.000000 14.37891 
1 1 1  -23   13   18 o   54.862   18.751   38.275   28.335   38.275   28.335   0.0000   0.0000   54.862   18.751  ?   ?  0.000000 18.75141 
1 1 1  -23   13   19 o   73.751   10.556   66.364   17.339   80.331   26.746   56.238   22.773   78.885   15.342   65.711   15.390 13.17455 21.73102 
1 1 1  -23   13   20 o   56.393   11.943   40.021   14.958 -14.9723   23.514   77.401   19.386   30.561   14.154   79.463   10.932 -48.90173 17.88410 
1 1 1  -23   13   21 o   83.554   10.655   85.660   19.946   89.177   33.113   83.657   24.988   80.476   18.356   80.720   14.012 -0.2434616 23.09278 
1 1 1  -23   13   22 o   35.252   12.839   13.714   13.450  -2.3712   25.238   20.094   15.896   35.040   15.595   40.627   14.039 -5.587387 20.98349 
1 1 1  -23   13   23 o   31.618   12.378   8.8593   13.035   30.062   22.391  -2.0105   16.032   47.963   16.658   28.369   12.538 19.59411 20.84914 
1 1 1  -23   14    1 o  224.701   12.118  586.119   62.191  586.119   62.191   0.0000   0.0000  224.701   12.118  ?   ?  0.000000 12.11810 
1 1 1  -23   14    2 o  163.098   11.407  309.204   42.380  309.204   42.380   0.0000   0.0000  163.098   11.407  ?   ?  0.000000 11.40669 
1 1 1  -23   14    3 o   41.663   13.893   19.106   15.554   19.106   15.554   0.0000   0.0000   41.663   13.893  ?   ?  0.000000 13.89343 
1 1 1  -23   14    5 o  235.487   12.477  646.014   67.115  646.014   67.115   0.0000   0.0000  235.487   12.477  ?   ?  0.000000 12.47690 
1 1 1  -23   14    6 o  211.824   12.127  523.209   58.641  523.209   58.641   0.0000   0.0000  211.824   12.127  ?   ?  0.000000 12.12681 
1 1 1  -23   14    7 o  165.804   11.624  321.188   43.904  321.188   43.904   0.0000   0.0000  165.804   11.624  ?   ?  0.000000 11.62425 
1 1 1  -23   14    8 o  104.024   11.756  127.645   27.544  127.645   27.544   0.0000   0.0000  104.024   11.756  ?   ?  0.000000 11.75597 
1 1 1  -23   14   10 o   72.634   13.627   64.142   21.856   64.142   21.856   0.0000   0.0000   72.634   13.627  ?   ?  0.000000 13.62659 
1 1 1  -23   14   11 o   20.216   9.5142 -12.0337   11.340 -12.0337   11.340   0.0000   0.0000   20.216   9.5142  ?   ?  0.000000 9.514188 
1 1 1  -23   14   12 o   33.067   13.438   5.8777   15.946   5.8777   15.946   0.0000   0.0000   33.067   13.438  ?   ?  0.000000 13.43789 
1 1 1  -23   14   13 o  137.625   12.385  226.435   38.656  226.435   38.656   0.0000   0.0000  137.625   12.385  ?   ?  0.000000 12.38475 
1 1 1  -23   14   14 o  192.549   13.227  446.136   58.029  446.136   58.029   0.0000   0.0000  192.549   13.227  ?   ?  0.000000 13.22662 
1 1 1  -23   14   15 o   50.349   17.007   30.390   23.300   30.390   23.300   0.0000   0.0000   50.349   17.007  ?   ?  0.000000 17.00672 
1 1 1  -23   14   16 f   75.952   16.649   74.427   28.186   74.427   28.186   0.0000   0.0000   75.952   16.649  ?   ?  0.000000 16.64855 
1 1 1  -23   14   17 o   90.562   16.280  105.398   32.556  105.398   32.556   0.0000   0.0000   90.562   16.280  ?   ?  0.000000 16.27979 
1 1 1  -23   14   18 o   87.185   16.861   99.348   32.480   99.348   32.480   0.0000   0.0000   87.185   16.861  ?   ?  0.000000 16.86070 
1 1 1  -23   14   19 o   33.097   14.323   0.7318   19.975   0.7318   19.975   0.0000   0.0000   33.097   14.323  ?   ?  0.000000 14.32302 
1 1 1  -23   14   20 o   71.358   10.774   62.652   17.075   60.603   26.875   64.039   22.113   66.919   17.369   70.522   14.170 -3.602974 22.41602 
1 1 1  -23   14   21 o   37.288   12.982   16.292   13.604   9.4382   24.037   19.522   16.501   38.756   16.196   40.535   14.284 -1.778931 21.59472 
1 1 1  -23   14   22 f   81.416   10.828   82.184   19.708   67.371   32.995   90.400   24.574   67.921   19.908   83.998   13.196 -16.07754 23.88477 
1 1 1  -23   14   23 o  112.405   9.7788  153.886   24.948  156.883   39.524  151.901   32.165  108.047   16.478  109.202   13.110 -1.155052 21.05687 
1 1 1  -23   15    1 o  235.455   12.399  644.261   66.689  644.261   66.689   0.0000   0.0000  235.455   12.399  ?   ?  0.000000 12.39878 
1 1 1  -23   15    2 o  235.573   12.388  645.165   66.665  645.165   66.665   0.0000   0.0000  235.573   12.388  ?   ?  0.000000 12.38807 
1 1 1  -23   15    3 o  346.628   14.822  1403.81  117.510  1403.81  117.510   0.0000   0.0000  346.628   14.822  ?   ?  0.000000 14.82231 
1 1 1  -23   15    4 o  264.911   13.059  818.409   79.064  818.409   79.064   0.0000   0.0000  264.911   13.059  ?   ?  0.000000 13.05931 
1 1 1  -23   15    5 o  339.638   14.755  1352.35  114.610  1352.35  114.610   0.0000   0.0000  339.638   14.755  ?   ?  0.000000 14.75524 
1 1 1  -23   15    6 o  190.064   11.840  421.870   51.334  421.870   51.334   0.0000   0.0000  190.064   11.840  ?   ?  0.000000 11.84040 
1 1 1  -23   15    7 o  233.340   12.584  637.858   67.063  637.858   67.063   0.0000   0.0000  233.340   12.584  ?   ?  0.000000 12.58358 
1 1 1  -23   15    9 o  114.794   12.024  156.077   31.174  156.077   31.174   0.0000   0.0000  114.794   12.024  ?   ?  0.000000 12.02425 
1 1 1  -23   15   10 o  124.366   11.956  183.338   33.668  183.338   33.668   0.0000   0.0000  124.366   11.956  ?   ?  0.000000 11.95625 
1 1 1  -23   15   11 o  145.276   12.009  250.458   39.638  250.458   39.638   0.0000   0.0000  145.276   12.009  ?   ?  0.000000 12.00920 
1 1 1  -23   15   12 o   81.448   13.638   81.073   24.565   81.073   24.565   0.0000   0.0000   81.448   13.638  ?   ?  0.000000 13.63795 
1 1 1  -23   15   13 o  125.557   12.977  190.078   36.813  190.078   36.813   0.0000   0.0000  125.557   12.977  ?   ?  0.000000 12.97656 
1 1 1  -23   15   14 f   49.497   16.084   29.715   20.896   29.715   20.896   0.0000   0.0000   49.497   16.084  ?   ?  0.000000 16.08420 
1 1 1  -23   15   15 o  102.672   14.587  130.922   33.368  130.922   33.368   0.0000   0.0000  102.672   14.587  ?   ?  0.000000 14.58682 
1 1 1  -23   15   16 o   57.290   17.435   42.475   24.942   42.475   24.942   0.0000   0.0000   57.290   17.435  ?   ?  0.000000 17.43475 
1 1 1  -23   15   17 o  152.148   14.369  288.282   49.525  288.282   49.525   0.0000   0.0000  152.148   14.369  ?   ?  0.000000 14.36918 
1 1 1  -23   15   18 o   91.524   16.308  108.588   32.961  108.588   32.961   0.0000   0.0000   91.524   16.308  ?   ?  0.000000 16.30758 
1 1 1  -23   15   19 o   68.576   17.062   62.940   26.714   62.940   26.714   0.0000   0.0000   68.576   17.062  ?   ?  0.000000 17.06215 
1 1 1  -23   15   20 o   46.647   16.942   26.264   23.399   26.264   23.399   0.0000   0.0000   46.647   16.942  ?   ?  0.000000 16.94236 
1 1 1  -23   15   21 o   27.337   12.622 -11.1671   18.491 -11.1671   18.491   0.0000   0.0000   27.337   12.622  ?   ?  0.000000 12.62231 
1 1 1  -23   15   22 o  158.184   9.1906  301.461   33.184  354.522   51.338  263.380   43.491  167.002   13.525  144.050   13.321 22.95256 18.98374 
1 1 1  -23   16    1 o  162.967   11.327  308.842   42.053  308.842   42.053   0.0000   0.0000  162.967   11.327  ?   ?  0.000000 11.32699 
1 1 1  -23   16    2 o  268.996   13.042  842.933   80.187  842.933   80.187   0.0000   0.0000  268.996   13.042  ?   ?  0.000000 13.04225 
1 1 1  -23   16    3 o  229.440   12.371  613.434   64.828  613.434   64.828   0.0000   0.0000  229.440   12.371  ?   ?  0.000000 12.37096 
1 1 1  -23   16    4 o   95.224   11.922  106.950   25.457  106.950   25.457   0.0000   0.0000   95.224   11.922  ?   ?  0.000000 11.92217 
1 1 1  -23   16    5 o   84.640   12.287   85.108   23.144   85.108   23.144   0.0000   0.0000   84.640   12.287  ?   ?  0.000000 12.28669 
1 1 1  -23   16    6 o  146.792   11.499  252.451   38.388  252.451   38.388   0.0000   0.0000  146.792   11.499  ?   ?  0.000000 11.49916 
1 1 1  -23   16    8 o   78.848   13.165   75.009   22.958   75.009   22.958   0.0000   0.0000   78.848   13.165  ?   ?  0.000000 13.16507 
1 1 1  -23   16    9 o  108.292   12.057  139.411   29.425  139.411   29.425   0.0000   0.0000  108.292   12.057  ?   ?  0.000000 12.05689 
1 1 1  -23   16   10 o  149.325   11.967  264.334   40.624  264.334   40.624   0.0000   0.0000  149.325   11.967  ?   ?  0.000000 11.96750 
1 1 1  -23   16   11 o   48.746   14.346   29.050   17.104   29.050   17.104   0.0000   0.0000   48.746   14.346  ?   ?  0.000000 14.34638 
1 1 1  -23   16   12 o  214.182   13.365  550.682   65.297  550.682   65.297   0.0000   0.0000  214.182   13.365  ?   ?  0.000000 13.36529 
1 1 1  -23   16   13 o  154.258   12.814  286.555   44.906  286.555   44.906   0.0000   0.0000  154.258   12.814  ?   ?  0.000000 12.81431 
1 1 1  -23   16   14 o  121.929   13.198  181.164   36.303  181.164   36.303   0.0000   0.0000  121.929   13.198  ?   ?  0.000000 13.19787 
1 1 1  -23   16   15 o  132.234   13.683  214.880   40.881  214.880   40.881   0.0000   0.0000  132.234   13.683  ?   ?  0.000000 13.68320 
1 1 1  -23   16   16 o   82.702   16.246   88.271   29.702   88.271   29.702   0.0000   0.0000   82.702   16.246  ?   ?  0.000000 16.24638 
1 1 1  -23   16   17 o  101.518   15.432  131.259   34.785  131.259   34.785   0.0000   0.0000  101.518   15.432  ?   ?  0.000000 15.43194 
1 1 1  -23   16   19 f   50.622   18.540   31.525   28.106   31.525   28.106   0.0000   0.0000   50.622   18.540  ?   ?  0.000000 18.54029 
1 1 1  -23   16   20 o   22.030   10.702 -26.5788   17.047 -26.5788   17.047   0.0000   0.0000   22.030   10.702  ?   ?  0.000000 10.70214 
1 1 1  -23   16   21 o  111.780   15.601  164.236   38.890  164.236   38.890   0.0000   0.0000  111.780   15.601  ?   ?  0.000000 15.60116 
1 1 1  -23   17    1 o   82.813   7.8111   79.711   14.654   72.988   22.361   84.772   19.400   78.250   12.915   85.035   10.152 -6.784851 16.42790 
1 1 1  -23   17    2 o   86.828   12.072   89.183   23.380   89.183   23.380   0.0000   0.0000   86.828   12.072  ?   ?  0.000000 12.07203 
1 1 1  -23   17    3 o  107.995   11.549  136.959   28.148  136.959   28.148   0.0000   0.0000  107.995   11.549  ?   ?  0.000000 11.54876 
1 1 1  -23   17    4 o  221.234   12.337  572.254   62.321  572.254   62.321   0.0000   0.0000  221.234   12.337  ?   ?  0.000000 12.33698 
1 1 1  -23   17    5 o  165.187   11.793  319.743   44.366  319.743   44.366   0.0000   0.0000  165.187   11.793  ?   ?  0.000000 11.79339 
1 1 1  -23   17    7 o   24.497   10.707  -2.2086   11.397  -2.2086   11.397   0.0000   0.0000   24.497   10.707  ?   ?  0.000000 10.70706 
1 1 1  -23   17    8 o  111.421   11.918  147.366   29.970  147.366   29.970   0.0000   0.0000  111.421   11.918  ?   ?  0.000000 11.91805 
1 1 1  -23   17    9 o   58.984   14.250   43.038   19.051   43.038   19.051   0.0000   0.0000   58.984   14.250  ?   ?  0.000000 14.24996 
1 1 1  -23   17   10 o  203.690   12.555  493.505   58.341  493.505   58.341   0.0000   0.0000  203.690   12.555  ?   ?  0.000000 12.55511 
1 1 1  -23   17   11 o  214.682   13.362  552.833   65.435  552.833   65.435   0.0000   0.0000  214.682   13.362  ?   ?  0.000000 13.36199 
1 1 1  -23   17   12 o  146.954   13.247  260.814   44.147  260.814   44.147   0.0000   0.0000  146.954   13.247  ?   ?  0.000000 13.24674 
1 1 1  -23   17   13 o  183.111   12.959  405.171   54.047  405.171   54.047   0.0000   0.0000  183.111   12.959  ?   ?  0.000000 12.95903 
1 1 1  -23   17   14 o  127.071   13.094  197.154   37.598  197.154   37.598   0.0000   0.0000  127.071   13.094  ?   ?  0.000000 13.09410 
1 1 1  -23   17   15 o   97.419   14.583  119.011   31.568  119.011   31.568   0.0000   0.0000   97.419   14.583  ?   ?  0.000000 14.58337 
1 1 1  -23   17   16 o   92.886   15.515  110.094   31.873  110.094   31.873   0.0000   0.0000   92.886   15.515  ?   ?  0.000000 15.51534 
1 1 1  -23   17   17 o   99.215   15.276  125.518   33.630  125.518   33.630   0.0000   0.0000   99.215   15.276  ?   ?  0.000000 15.27565 
1 1 1  -23   17   18 o   79.448   17.212   84.283   30.441   84.283   30.441   0.0000   0.0000   79.448   17.212  ?   ?  0.000000 17.21220 
1 1 1  -23   17   19 o   44.364   17.506   19.807   26.252   19.807   26.252   0.0000   0.0000   44.364   17.506  ?   ?  0.000000 17.50578 
1 1 1  -23   17   20 o   59.123   17.775   48.317   26.038   48.317   26.038   0.0000   0.0000   59.123   17.775  ?   ?  0.000000 17.77543 
1 1 1  -23   17   21 o   33.687   14.616   1.6394   20.907   1.6394   20.907   0.0000   0.0000   33.687   14.616  ?   ?  0.000000 14.61561 
1 1 1  -23   18    1 o  238.182   8.4411  655.556   46.017  695.797   67.177  619.977   63.166  244.389   12.027  230.670   11.986 13.71884 16.98021 
1 1 1  -23   18    2 o   34.475   12.895   10.534   13.724   10.534   13.724   0.0000   0.0000   34.475   12.895  ?   ?  0.000000 12.89494 
1 1 1  -23   18    3 o  199.973   8.0486  462.557   36.821  492.633   54.125  436.645   50.238  205.415   11.540  193.402   11.382 12.01283 16.20857 
1 1 1  -23   18    4 o  106.209   7.6887  130.952   18.594  124.464   28.499  135.760   24.535  102.496   12.379  107.679   10.056 -5.182732 15.94872 
1 1 1  -23   18    5 o  147.444   10.523  254.409   35.336   0.0000   0.0000  254.409   35.336  ?   ?   147.444   10.523 0.000000 10.52328 
1 1 1  -23   18    6 o   85.450   12.219   87.296   23.254   87.296   23.254   0.0000   0.0000   85.450   12.219  ?   ?  0.000000 12.21866 
1 1 1  -23   18    7 o  127.290   11.787  191.764   34.004  191.764   34.004   0.0000   0.0000  127.290   11.787  ?   ?  0.000000 11.78685 
1 1 1  -23   18    8 o   90.816   11.989   98.724   24.350   98.724   24.350   0.0000   0.0000   90.816   11.989  ?   ?  0.000000 11.98851 
1 1 1  -23   18    9 o  231.484   12.950  638.226   68.446  638.226   68.446   0.0000   0.0000  231.484   12.950  ?   ?  0.000000 12.94979 
1 1 1  -23   18   10 o   55.625   17.458   38.202   24.784   38.202   24.784   0.0000   0.0000   55.625   17.458  ?   ?  0.000000 17.45769 
1 1 1  -23   18   11 o   34.502   14.767   1.2265   20.789   1.2265   20.789   0.0000   0.0000   34.502   14.767  ?   ?  0.000000 14.76700 
1 1 1  -23   18   12 o  125.960   13.709  193.674   38.949  193.674   38.949   0.0000   0.0000  125.960   13.709  ?   ?  0.000000 13.70945 
1 1 1  -23   18   13 o  107.237   14.169  142.191   33.982  142.191   33.982   0.0000   0.0000  107.237   14.169  ?   ?  0.000000 14.16934 
1 1 1  -23   18   14 o   97.150   14.126  117.599   30.540  117.599   30.540   0.0000   0.0000   97.150   14.126  ?   ?  0.000000 14.12635 
1 1 1  -23   18   15 o  107.090   13.774  142.555   33.032  142.555   33.032   0.0000   0.0000  107.090   13.774  ?   ?  0.000000 13.77369 
1 1 1  -23   18   16 o  102.569   15.698  134.388   35.738  134.388   35.738   0.0000   0.0000  102.569   15.698  ?   ?  0.000000 15.69761 
1 1 1  -23   18   17 o   59.854   18.129   48.142   27.012   48.142   27.012   0.0000   0.0000   59.854   18.129  ?   ?  0.000000 18.12903 
1 1 1  -23   18   18 o   79.674   17.428   85.744   30.945   85.744   30.945   0.0000   0.0000   79.674   17.428  ?   ?  0.000000 17.42847 
1 1 1  -23   18   19 o   46.040   17.876   23.224   27.007   23.224   27.007   0.0000   0.0000   46.040   17.876  ?   ?  0.000000 17.87580 
1 1 1  -23   18   20 o   55.409   17.652   41.790   25.252   41.790   25.252   0.0000   0.0000   55.409   17.652  ?   ?  0.000000 17.65150 
1 1 1  -23   19    1 o   55.362   8.9210   36.318   10.937   32.952   17.214   38.596   14.164   52.160   14.073   56.656   11.302 -4.496807 18.04968 
1 1 1  -23   19    2 o  357.926   10.387  1489.15   85.140  1510.03  122.875  1469.87  118.080  357.737   15.016  353.205   14.615 4.531433 20.95427 
1 1 1  -23   19    3 o  189.537   7.9818  416.058   34.604  443.419   51.189  393.033   46.958  194.612   11.526  183.282   11.230 11.33002 16.09196 
1 1 1  -23   19    4 o  153.275   10.454  274.928   36.512   0.0000   0.0000  274.928   36.512  ?   ?   153.275   10.454 0.000000 10.45378 
1 1 1  -23   19    5 o   45.330   9.6234   24.791   9.6908   29.970   15.379   21.381   12.480   49.558   13.272   42.199   12.208 7.358841 18.03329 
1 1 1  -23   19    6 o   75.793   7.9223   67.290   13.562   76.087   20.989   60.983   17.770   79.672   11.852   71.328   11.239 8.343414 16.33357 
1 1 1  -23   19    7 o  176.573   8.1864  362.893   33.047  332.972   47.751  390.398   45.782  167.411   12.533  182.049   11.022 -14.63846 16.69010 
1 1 1  -23   19    8 o   76.672   13.139   71.648   22.264   71.648   22.264   0.0000   0.0000   76.672   13.139  ?   ?  0.000000 13.13927 
1 1 1  -23   19    9 o  105.465   11.884  133.266   28.233  133.266   28.233   0.0000   0.0000  105.465   11.884  ?   ?  0.000000 11.88421 
1 1 1  -23   19   10 o  123.271   13.477  184.252   37.466  184.252   37.466   0.0000   0.0000  123.271   13.477  ?   ?  0.000000 13.47733 
1 1 1  -23   19   11 o   39.776   15.867   11.849   21.789   11.849   21.789   0.0000   0.0000   39.776   15.867  ?   ?  0.000000 15.86671 
1 1 1  -23   19   12 o  105.532   14.439  138.035   34.017  138.035   34.017   0.0000   0.0000  105.532   14.439  ?   ?  0.000000 14.43918 
1 1 1  -23   19   13 o   56.912   17.567   41.757   25.210   41.757   25.210   0.0000   0.0000   56.912   17.567  ?   ?  0.000000 17.56740 
1 1 1  -23   19   14 o   29.231   12.807  -2.0150   16.393  -2.0150   16.393   0.0000   0.0000   29.231   12.807  ?   ?  0.000000 12.80700 
1 1 1  -23   19   15 o   60.251   17.089   47.782   24.688   47.782   24.688   0.0000   0.0000   60.251   17.089  ?   ?  0.000000 17.08898 
1 1 1  -23   19   16 o   33.738   14.392   2.8757   19.629   2.8757   19.629   0.0000   0.0000   33.738   14.392  ?   ?  0.000000 14.39217 
1 1 1  -23   19   17 o   41.813   16.107   17.811   21.799   17.811   21.799   0.0000   0.0000   41.813   16.107  ?   ?  0.000000 16.10693 
1 1 1  -23   19   18 o   52.065   18.336   35.233   27.189   35.233   27.189   0.0000   0.0000   52.065   18.336  ?   ?  0.000000 18.33619 
1 1 1  -23   19   19 o   90.304   16.945  109.480   33.790  109.480   33.790   0.0000   0.0000   90.304   16.945  ?   ?  0.000000 16.94458 
1 1 1  -23   20    1 o  144.981   7.5045  243.348   24.857  264.193   37.118  226.400   33.470  150.288   10.847  139.139   10.572 11.14906 15.14682 
1 1 1  -23   20    2 o  108.443   7.5777  136.557   18.720  130.572   27.961  141.419   25.200  105.056   11.815  109.821   10.124 -4.764671 15.55877 
1 1 1  -23   20    3 o  120.383   10.107  169.911   27.635   0.0000   0.0000  169.911   27.635  ?   ?   120.383   10.107 0.000000 10.10679 
1 1 1  -23   20    4 o   90.495   7.6246   95.447   15.671  120.552   24.020   76.845   20.677  101.092   10.518   80.202   11.581 20.89011 15.64470 
1 1 1  -23   20    5 o   25.176   9.4035   5.6309   7.2930   14.994   12.598   0.9115   8.9441   36.852   12.505   23.345   9.8254 13.50712 15.90330 
1 1 1  -23   20    6 o  161.878   7.9260  304.913   29.324  311.841   42.957  298.867   40.128  162.338   11.620  159.140   11.068 3.197708 16.04760 
1 1 1  -23   20    7 o  142.941   7.9430  238.178   25.925  197.909   37.873  273.686   35.564  128.412   13.046  152.439   10.236 -24.02731 16.58278 
1 1 1  -23   20    8 o  168.928   8.1717  333.089   31.552  309.097   46.022  354.366   43.340  160.741   12.590  173.016   10.984 -12.27576 16.70767 
1 1 1  -23   20    9 o   61.658   10.512   45.979   14.327   24.760   21.232   63.715   19.412   46.628   16.219   72.298   12.142 -25.66936 20.26082 
1 1 1  -23   20   10 o   76.230   16.491   74.147   27.980   74.147   27.980   0.0000   0.0000   76.230   16.491  ?   ?  0.000000 16.49130 
1 1 1  -23   20   11 o   73.210   16.772   69.130   27.543   69.130   27.543   0.0000   0.0000   73.210   16.772  ?   ?  0.000000 16.77186 
1 1 1  -23   20   12 o   42.622   16.325   17.585   22.305   17.585   22.305   0.0000   0.0000   42.622   16.325  ?   ?  0.000000 16.32497 
1 1 1  -23   20   13 o   35.986   15.101   5.3226   21.029   5.3226   21.029   0.0000   0.0000   35.986   15.101  ?   ?  0.000000 15.10079 
1 1 1  -23   20   14 o   96.308   14.670  116.911   31.366  116.911   31.366   0.0000   0.0000   96.308   14.670  ?   ?  0.000000 14.66964 
1 1 1  -23   20   15 o   38.649   14.922   14.069   18.740   14.069   18.740   0.0000   0.0000   38.649   14.922  ?   ?  0.000000 14.92197 
1 1 1  -23   20   16 o   49.197   16.624   30.679   22.263   30.679   22.263   0.0000   0.0000   49.197   16.624  ?   ?  0.000000 16.62417 
1 1 1  -23   20   17 o   51.436   18.002   34.108   26.180   34.108   26.180   0.0000   0.0000   51.436   18.002  ?   ?  0.000000 18.00222 
1 1 1  -23   20   18 o  103.989   16.382  142.816   37.762  142.816   37.762   0.0000   0.0000  103.989   16.382  ?   ?  0.000000 16.38223 
1 1 1  -23   21    1 o   83.091   7.6355   80.503   14.382   82.402   22.208   79.131   18.874   83.070   12.010   81.811   10.291 1.259361 15.81595 
1 1 1  -23   21    2 o  229.581   11.526  618.897   60.469   0.0000   0.0000  618.897   60.469  ?   ?   229.581   11.526 0.000000 11.52623 
1 1 1  -23   21    3 o   71.549   7.8965   60.025   12.737   74.373   19.868   50.015   16.596   78.913   11.305   64.349   11.680 14.56405 16.25520 
1 1 1  -23   21    4 o   50.405   13.555   31.193   16.002   31.193   16.002   0.0000   0.0000   50.405   13.555  ?   ?  0.000000 13.55538 
1 1 1  -23   21    5 o   93.660   7.7687  102.490   16.530   99.486   24.700  104.927   22.247   91.046   12.136   94.057   10.496 -3.011002 16.04557 
1 1 1  -23   21    6 f  210.212   8.3831  515.382   40.317  471.746   59.480  552.472   54.836  198.624   13.137  216.272   11.097 -17.64792 17.19662 
1 1 1  -23   21    7 o  196.473   8.3184  450.727   37.382  438.660   55.098  461.019   50.884  191.559   12.617  197.193   11.303 -5.634613 16.93991 
1 1 1  -23   21    8 o   67.586   10.266   54.938   15.406   45.158   24.086   61.710   20.042   59.614   16.870   70.878   12.806 -11.26408 21.17947 
1 1 1  -23   21    9 o  130.040   8.1752  198.344   24.248  168.443   37.075  220.693   32.053  117.188   14.082  136.293   10.336 -19.10549 17.46848 
1 1 1  -23   21   10 o   85.035   9.3544   86.113   17.935   96.901   28.782   79.267   22.930   87.984   14.794   80.217   12.907 7.767601 19.63340 
1 1 1  -23   21   11 o   63.677   17.157   52.915   25.606   52.915   25.606   0.0000   0.0000   63.677   17.157  ?   ?  0.000000 17.15728 
1 1 1  -23   21   12 o   94.118   15.357  112.212   31.993  112.212   31.993   0.0000   0.0000   94.118   15.357  ?   ?  0.000000 15.35737 
1 1 1  -23   21   13 o   91.556   16.432  108.088   33.221  108.088   33.221   0.0000   0.0000   91.556   16.432  ?   ?  0.000000 16.43174 
1 1 1  -23   21   14 o   35.076   14.681   5.5642   19.797   5.5642   19.797   0.0000   0.0000   35.076   14.681  ?   ?  0.000000 14.68067 
1 1 1  -23   21   15 o   54.264   17.056   38.805   23.648   38.805   23.648   0.0000   0.0000   54.264   17.056  ?   ?  0.000000 17.05613 
1 1 1  -23   21   16 o   27.515   12.303  -4.4587   15.898  -4.4587   15.898   0.0000   0.0000   27.515   12.303  ?   ?  0.000000 12.30318 
1 1 1  -23   21   17 o   58.140   18.427   46.290   27.550   46.290   27.550   0.0000   0.0000   58.140   18.427  ?   ?  0.000000 18.42723 
1 1 1  -23   22    1 o  118.531   9.8445  164.846   26.509   0.0000   0.0000  164.846   26.509  ?   ?   118.531   9.8445 0.000000 9.844474 
1 1 1  -23   22    2 o   57.837   8.3822   39.624   10.790   35.638   17.213   42.204   13.850   53.786   13.870   59.212   10.592 -5.426586 17.45177 
1 1 1  -23   22    3 o   53.420   8.4885   33.969   10.048   26.135   16.096   38.971   12.861   46.508   13.975   56.888   10.238 -10.38043 17.32367 
1 1 1  -23   22    4 o  133.752   7.7492  208.417   23.659  183.569   35.323  228.632   31.862  123.839   12.619  139.366   10.040 -15.52690 16.12538 
1 1 1  -23   22    5 f  140.445   7.7655  229.955   24.905  235.260   37.372  225.718   33.402  140.585   11.702  138.135   10.630 2.450806 15.80911 
1 1 1  -23   22    6 o  167.709   7.9082  328.164   30.318  332.858   45.559  324.433   40.619  167.033   11.977  165.520   10.763 1.512817 16.10287 
1 1 1  -23   22    7 o  117.386   8.2452  161.640   22.047  171.740   35.655  155.388   28.052  118.912   13.308  114.134   10.852 4.778496 17.17145 
1 1 1  -23   22    8 o  154.765   8.0573  280.539   28.488  265.347   44.026  291.481   37.365  147.932   13.118  156.628   10.466 -8.695862 16.78183 
1 1 1  -23   22    9 o   33.216   13.940   3.7896   17.924   3.7896   17.924   0.0000   0.0000   33.216   13.940  ?   ?  0.000000 13.93998 
1 1 1  -23   22   10 o   59.651   10.284   43.325   13.555   44.304   24.122   42.874   16.388   58.493   16.988   58.591   12.577 -0.9846878E-01 21.13684 
1 1 1  -23   22   11 o   89.010   8.9455   94.262   18.006  112.095   29.984   84.204   22.518   94.689   14.255   82.779   12.235 11.90973 18.78531 
1 1 1  -23   22   12 o   77.995   16.621   79.211   28.810   79.211   28.810   0.0000   0.0000   77.995   16.621  ?   ?  0.000000 16.62147 
1 1 1  -23   22   13 o   46.176   16.894   24.316   23.328   24.316   23.328   0.0000   0.0000   46.176   16.894  ?   ?  0.000000 16.89440 
1 1 1  -23   22   14 o   26.197   12.435 -21.3062   20.162 -21.3062   20.162   0.0000   0.0000   26.197   12.435  ?   ?  0.000000 12.43506 
1 1 1  -23   22   15 o   63.193   16.363   53.468   23.889   53.468   23.889   0.0000   0.0000   63.193   16.363  ?   ?  0.000000 16.36288 
1 1 1  -23   22   16 o   25.528   11.856 -12.1059   16.676 -12.1059   16.676   0.0000   0.0000   25.528   11.856  ?   ?  0.000000 11.85623 
1 1 1  -23   23    1 o   81.928   7.6431   78.497   14.189   74.016   22.651   81.391   18.204   78.055   13.124   82.932   9.7617 -4.877441 16.35638 
1 1 1  -23   23    2 o  185.711   7.8485  401.232   33.338  420.350   50.241  386.191   44.563  188.425   11.689  181.009   10.788 7.416260 15.90626 
1 1 1  -23   23    3 o  133.992   7.6422  209.198   23.377  217.731   35.075  202.378   31.357  135.380   11.408  130.826   10.545 4.555084 15.53472 
1 1 1  -23   23    4 o  162.607   7.7855  308.224   28.938  270.543   43.232  338.809   38.950  150.249   12.670  169.567   10.065 -19.31848 16.18099 
1 1 1  -23   23    5 o   54.862   9.5291   36.265   11.550   18.412   16.875   51.999   15.842   41.008   14.445   65.535   10.929 -24.52698 18.11418 
1 1 1  -23   23    6 o   49.024   10.632   29.455   11.604   45.684   21.237   22.547   13.855   60.032   15.368   43.030   12.973 17.00228 20.11136 
1 1 1  -23   23    7 o   28.499   10.884   6.9483   9.8946   19.704   18.526   1.8576   11.704   42.344   15.114   26.809   11.259 15.53496 18.84647 
1 1 1  -23   23    8 o   61.901   9.9306   46.348   13.616   62.289   23.641   38.436   16.655   69.972   15.176   55.294   13.302 14.67770 20.18039 
1 1 1  -23   23    9 o   39.787   11.569   19.425   11.181   29.141   20.222   15.146   13.419   48.615   15.825   36.901   12.891 11.71425 20.41037 
1 1 1  -23   23   10 o   91.173   8.2835   98.355   17.125   93.237   28.214  101.340   21.547   85.906   14.864   91.741   10.430 -5.834839 18.15890 
1 1 1  -23   23   11 o   66.654   9.5881   53.642   14.230   74.608   26.094   44.768   16.976   76.205   15.466   59.673   12.794 16.53233 20.07193 
1 1 1  -23   23   12 o   43.650   11.870   23.878   12.188   53.175   23.251   12.776   14.313   63.694   15.958   35.480   13.189 28.21453 20.70263 
1 1 1  -23   23   13 o  128.791   14.608  210.141   42.369  210.141   42.369   0.0000   0.0000  128.791   14.608  ?   ?  0.000000 14.60794 
1 1 1  -23   23   14 o   38.997   15.862   11.621   22.241   11.621   22.241   0.0000   0.0000   38.997   15.862  ?   ?  0.000000 15.86178 
1 1 1  -23   23   15 o   18.861   9.2876 -28.4032   14.204 -28.4032   14.204   0.0000   0.0000   18.861   9.2876  ?   ?  0.000000 9.287648 
1 1 1  -23   24    1 o  162.061   7.5759  305.636   28.068  305.257   42.693  305.924   37.249  160.313   11.697  161.190   10.132 -0.8773956 15.47517 
1 1 1  -23   24    2 o   78.975   7.7616   73.194   13.871   93.238   21.160   58.092   18.367   88.403   10.656   69.094   12.033 19.30845 16.07280 
1 1 1  -23   24    3 o  188.926   8.1199  416.791   35.086  318.531   52.387  496.714   47.247  161.994   14.252  205.280   10.071 -43.28593 17.45086 
1 1 1  -23   24    4 o   95.692   7.8377  107.414   17.043   77.173   25.346  132.371   23.025   78.712   14.584  105.722   9.6051 -27.01009 17.46251 
1 1 1  -23   24    5 o   73.046   8.7772   63.373   14.404   77.276   25.197   56.625   17.555   78.669   14.506   68.091   11.666 10.57842 18.61482 
1 1 1  -23   24    6 o   82.067   8.9080   79.979   16.491  110.837   28.775   64.888   20.123   94.806   13.631   72.570   12.550 22.23573 18.52839 
1 1 1  -23   24    7 o  155.515   8.1075  284.000   28.804  318.804   45.500  260.723   37.210  162.321   12.320  147.461   11.088 14.85959 16.57490 
1 1 1  -23   24    8 o   68.300   9.6098   56.151   14.631   81.750   26.122   44.450   17.661   80.470   14.702   59.417   13.298 21.05268 19.82417 
1 1 1  -23   24    9 o   88.619   8.4391   93.086   16.938   89.133   28.079   95.348   21.236   83.773   15.180   88.861   10.636 -5.088173 18.53502 
1 1 1  -23   24   10 o   28.351   10.808   7.0829   9.7472   30.273   18.442  -1.9056   11.482   48.944   15.011   24.420   10.708 24.52353 18.43884 
1 1 1  -23   24   11 o   21.162   9.4170  -2.9124   9.1980   19.910   20.517  -8.6532   10.290   42.694   15.805   19.931   9.2761 22.76344 18.32641 
1 1 1  -23   24   12 o   74.207   9.4115   66.539   15.651  105.728   27.892   48.529   18.908   91.494   13.720   61.458   13.764 30.03627 19.43413 
1 1 1  -23   24   13 o   22.657   9.6893   0.3505   8.9370  -2.1776   20.026   0.9792   9.9866   31.842   14.046   24.236   10.300 7.606123 17.41722 
1 1 1  -23   24   14 o   45.970   17.031   24.539   23.831   24.539   23.831   0.0000   0.0000   45.970   17.031  ?   ?  0.000000 17.03113 
1 1 1  -23   25    1 o   76.347   12.203   70.882   20.639   0.0000   0.0000   70.882   20.639  ?   ?    76.347   12.203 0.000000 12.20331 
1 1 1  -23   25    2 o  160.709   7.7896  301.649   28.613  246.693   42.886  345.737   38.412  142.772   13.254  171.155   9.8313 -28.38341 16.50247 
1 1 1  -23   25    3 o   28.134   10.038   8.1220   8.1717  -7.5208   13.565   17.032   10.238   24.354   11.081   37.543   11.112 -13.18901 15.69332 
1 1 1  -23   25    4 o   89.016   8.3042   93.506   16.750  119.702   27.743   78.478   21.013   99.174   12.478   80.312   11.762 18.86186 17.14771 
1 1 1  -23   25    5 o   87.205   8.3742   89.919   16.536  126.201   27.537   69.458   20.679  101.954   12.012   75.122   12.443 26.83229 17.29499 
1 1 1  -23   25    6 o   58.676   9.6346   41.670   12.510   56.324   20.798   33.362   15.660   66.807   14.028   51.476   13.207 15.33106 19.26616 
1 1 1  -23   25    7 o   43.390   11.474   23.383   11.586   32.741   23.131   20.248   13.387   51.285   16.938   40.853   12.832 10.43204 21.24950 
1 1 1  -23   25    8 o   50.527   11.042   31.646   12.432   52.829   24.255   24.098   14.479   63.615   16.495   44.069   13.257 19.54669 21.16212 
1 1 1  -23   25    9 o   38.074   11.451   17.734   10.804   18.461   19.994   17.433   12.839   41.801   15.578   38.319   12.617 3.482536 20.04712 
1 1 1  -23   25   10 o   42.925   15.660   20.713   20.021   20.713   20.021   0.0000   0.0000   42.925   15.660  ?   ?  0.000000 15.65959 
1 1 1  -23   25   11 o   50.342   10.887   31.649   12.198   39.341   23.231   28.721   14.333   54.595   16.866   47.478   12.856 7.117157 21.20681 
1 1 1  -23   25   12 o   36.694   11.244   16.532   10.351  -2.1603   22.215   21.715   11.698   33.450   14.773   41.556   11.756 -8.105934 18.87928 
1 1 1  -23   25   13 o   61.985   9.9832   47.112   13.704   34.148   26.070   52.062   16.110   51.589   17.971   64.688   11.273 -13.09911 21.21369 
1 1 1  -23   26    1 o  168.074   10.506  335.434   40.278   0.0000   0.0000  335.434   40.278  ?   ?   168.074   10.506 0.000000 10.50623 
1 1 1  -23   26    2 o   35.560   12.698   13.429   13.078   0.0000   0.0000   13.429   13.078  ?   ?    35.560   12.698 0.000000 12.69806 
1 1 1  -23   26    3 o   62.970   10.262   48.080   14.305   0.6441   23.257   76.946   18.142   35.810   15.476   80.046   10.112 -44.23570 18.48666 
1 1 1  -23   26    4 o   39.154   12.186   18.506   12.103   20.818   20.113   17.193   15.153   43.475   15.719   39.160   13.697 4.314552 20.84947 
1 1 1  -23   26    5 f   51.528   11.294   32.914   12.973   31.642   21.177   33.678   16.413   50.338   16.178   51.613   13.660 -1.274963 21.17385 
1 1 1  -23   26    6 o   24.300   10.081   2.1861   9.2145   40.975   15.670 -18.3165   11.392   57.273   12.302   18.182   8.8131 39.09091 15.13303 
1 1 1  -23   26    7 o   40.440   15.276   16.450   19.363   16.450   19.363   0.0000   0.0000   40.440   15.276  ?   ?  0.000000 15.27576 
1 1 1  -23   26    8 o  115.538   8.1453  157.847   21.436  148.984   35.867  162.772   26.736  108.554   14.798  116.383   10.122 -7.829010 17.92803 
1 1 1  -23   26    9 o   62.529   9.2964   47.389   12.921   51.350   21.924   45.280   15.994   62.636   15.382   60.068   12.035 2.567204 19.53072 
1 1 1  -23   26   10 o   66.619   9.2281   53.732   13.715   84.430   24.088   39.006   16.684   81.758   13.310   55.107   13.349 26.65076 18.85038 
1 1 1  -23   26   11 o   44.066   11.017   24.407   11.098   51.861   20.645   13.247   13.162   63.089   14.569   35.019   12.709 28.06998 19.33269 
1 1 1  -23   26   12 o   51.781   10.970   33.553   12.616   48.017   25.906   29.055   14.445   59.518   17.692   47.663   12.906 11.85553 21.89886 
1 1 1  -23   27    2 o   95.276   10.844  109.417   23.263   0.0000   0.0000  109.417   23.263  ?   ?    95.276   10.844 0.000000 10.84364 
1 1 1  -23   27    3 o   69.753   12.211   60.114   18.816   0.0000   0.0000   60.114   18.816  ?   ?    69.753   12.211 0.000000 12.21149 
1 1 1  -23   27    4 o   89.854   11.043   97.812   22.269   0.0000   0.0000   97.812   22.269  ?   ?    89.854   11.043 0.000000 11.04301 
1 1 1  -23   27    5 o   12.856   6.3818 -17.1940   7.2055 -13.5462   15.161 -18.2583   8.1895   23.795   11.135   14.008   6.9269 9.786454 13.11406 
1 1 1  -23   27    6 f   35.931   11.558   15.372   10.806   33.104   16.943   3.2113   14.031   50.937   14.053   29.556   12.364 21.38095 18.71780 
1 1 1  -23   27    7 o   90.960   8.7952   98.767   18.111  125.984   30.493   83.933   22.512  100.267   13.618   82.231   12.321 18.03588 18.36462 
1 1 1  -23   27    8 o   99.695   8.6463  118.525   19.566  108.136   32.798  124.264   24.379   90.901   16.340  101.094   10.680 -10.19360 19.52069 
1 1 1  -23   27    9 o   40.624   11.798   20.657   11.635   17.378   19.825   22.380   14.371   40.750   15.442   42.339   13.294 -1.589283 20.37665 
1 1 1  -23   27   10 o   40.390   15.394   16.803   19.771   16.803   19.771   0.0000   0.0000   40.390   15.394  ?   ?  0.000000 15.39419 
1 1 1  -23   28    1 o   59.595   9.2382   42.829   12.213   73.804   22.485   29.867   14.546   76.998   13.214   48.753   12.839 28.24513 18.42446 
1 1 1  -23   28    2 o   51.251   9.7158   32.062   10.998   34.837   20.114   30.879   13.135   52.281   15.601   49.752   11.712 2.529057 19.50806 
1 1 1  -23   28    4 o   67.926   12.299   57.436   18.446   0.0000   0.0000   57.436   18.446  ?   ?    67.926   12.299 0.000000 12.29868 
1 1 1  -23   28    6 o   35.389   11.808   14.711   11.235   22.684   19.846   10.950   13.629   43.954   15.648   33.766   12.802 10.18810 20.21755 
1 1 1  -23   28    7 f  102.148   14.401  132.798   32.789  132.798   32.789   0.0000   0.0000  102.148   14.401  ?   ?  0.000000 14.40142 
1 1 1  -23   28    8 o   35.986   12.119   15.248   11.832   2.9454   22.002   20.253   14.034   35.210   15.133   40.609   13.180 -5.399437 20.06792 
1 1 1  -23   28    9 o   94.681   8.6323  107.140   18.531  135.001   31.885   92.929   22.771  103.322   13.807   86.626   11.771 16.69656 18.14334 
1 1 1  -23   29    1 o   39.502   10.446   19.291   9.6025   10.587   17.833   22.845   11.396   36.358   14.403   42.833   11.404 -6.474529 18.37078 
1 1 1  -23   29    2 o   29.800   10.691   9.2790   9.2821   2.8216   16.767   12.132   11.146   31.626   13.389   33.307   11.739 -1.680292 17.80656 
1 1 1  -23   29    3 o   89.738   10.169   97.382   20.552   0.0000   0.0000   97.382   20.552  ?   ?    89.738   10.169 0.000000 10.16923 
1 1 1  -23   29    4 o   20.423   9.1692  -3.6194   8.9292   0.0000   0.0000  -3.6194   8.9292  ?   ?    20.423   9.1692 0.000000 9.169250 
1 1 1  -23   29    5 o   15.482   7.2808  -6.8087   6.6201   0.0000   0.0000  -6.8087   6.6201  ?   ?    15.482   7.2808 0.000000 7.280756 
1 1 1  -23   29    6 o   85.205   10.224   88.370   19.571   0.0000   0.0000   88.370   19.571  ?   ?    85.205   10.224 0.000000 10.22363 
1 1 1  -23   29    7 o   23.360   9.9149   0.9172   9.2349   0.0000   0.0000   0.9172   9.2349  ?   ?    23.360   9.9149 0.000000 9.914860 
1 1 1  -23   30    1 f   34.029   10.539   13.971   9.0637   1.4586   20.435   17.035   10.113   33.692   14.533   37.219   11.051 -3.526714 18.25797 
1 1 1  -23   30    2 o   86.519   10.097   90.764   19.651   0.0000   0.0000   90.764   19.651  ?   ?    86.519   10.097 0.000000 10.09713 
1 1 1  -23   30    3 o   38.874   11.151   18.813   10.454   21.159   20.755   18.016   12.102   43.247   15.917   38.396   12.218 4.851192 20.06569 
1 1 1  -23   30    4 o   37.343   10.841   17.295   9.8257   42.492   20.662   9.9314   11.169   56.712   15.468   31.414   11.656 25.29819 19.36812 
1 1 1  -23   30    5 o   83.564   10.222   85.069   19.175   0.0000   0.0000   85.069   19.175  ?   ?    83.564   10.222 0.000000 10.22237 
1 1 1  -23   31    1 o   36.755   10.941   16.676   9.9014   6.7870   21.221   19.429   11.195   36.266   15.191   39.466   11.604 -3.200356 19.11566 
1 1 1  -23   31    2 o   73.688   8.9938   65.508   14.878   74.651   28.211   61.985   17.512   74.533   16.901   70.725   11.171 3.808006 20.25985 
1 1 1  -23   31    3 o   39.554   10.421   19.548   9.5796   21.125   15.537   18.581   12.168   41.558   13.886   38.835   12.238 2.723270 18.50973 
1 1 1  -23   31    4 o   33.307   11.091   13.009   9.9120   34.050   20.221   6.3537   11.372   51.035   15.730   28.986   11.495 22.04903 19.48248 
1 1 1  -22  -47    1 o   21.388   9.9720   10.515   11.976   0.0000   0.0000   10.515   11.976  ?   ?    21.388   9.9720 0.000000 9.972050 
1 1 1  -22  -47    2 o   25.579   13.008  104.689   41.140   0.0000   0.0000  104.689   41.140  ?   ?    25.579   13.008 0.000000 13.00809 
1 1 1  -22  -47    3 o   20.479   10.508   7.3570   32.750   0.0000   0.0000   7.3570   32.750  ?   ?    20.479   10.508 0.000000 10.50786 
1 1 1  -22  -46    1 o   19.001   9.7467 -33.4046   27.962   0.0000   0.0000 -33.4046   27.962  ?   ?    19.001   9.7467 0.000000 9.746661 
1 1 1  -22  -46    2 o   12.297   6.1847 -15.5477   7.8403   0.0000   0.0000 -15.5477   7.8403  ?   ?    12.297   6.1847 0.000000 6.184711 
1 1 1  -22  -46    3 o   23.123   11.773   35.388   34.486   0.0000   0.0000   35.388   34.486  ?   ?    23.123   11.773 0.000000 11.77325 
1 1 1  -22  -46    4 f   21.557   11.030   16.771   33.619   0.0000   0.0000   16.771   33.619  ?   ?    21.557   11.030 0.000000 11.03037 
1 1 1  -22  -46    5 o   17.341   8.9487 -51.0990   28.569   0.0000   0.0000 -51.0990   28.569  ?   ?    17.341   8.9487 0.000000 8.948695 
1 1 1  -22  -45    1 o   24.918   10.984   13.053   12.227   0.0000   0.0000   13.053   12.227  ?   ?    24.918   10.984 0.000000 10.98398 
1 1 1  -22  -45    2 o   16.146   7.6135  -1.9424   7.3266   0.0000   0.0000  -1.9424   7.3266  ?   ?    16.146   7.6135 0.000000 7.613527 
1 1 1  -22  -45    3 o   17.274   8.3893  -4.5463   10.454   0.0000   0.0000  -4.5463   10.454  ?   ?    17.274   8.3893 0.000000 8.389314 
1 1 1  -22  -45    4 o   21.525   10.987  -4.6136   31.566   0.0000   0.0000  -4.6136   31.566  ?   ?    21.525   10.987 0.000000 10.98680 
1 1 1  -22  -45    5 o   19.940   10.232 -23.4378   31.147   0.0000   0.0000 -23.4378   31.147  ?   ?    19.940   10.232 0.000000 10.23238 
1 1 1  -22  -45    6 f   20.268   10.398 -11.9081   31.964   0.0000   0.0000 -11.9081   31.964  ?   ?    20.268   10.398 0.000000 10.39821 
1 1 1  -22  -44    1 o   15.504   7.6986 -15.4586   10.517   0.0000   0.0000 -15.4586   10.517  ?   ?    15.504   7.6986 0.000000 7.698566 
1 1 1  -22  -44    2 o   18.007   8.5425  -2.9778   9.4896   0.0000   0.0000  -2.9778   9.4896  ?   ?    18.007   8.5425 0.000000 8.542548 
1 1 1  -22  -44    3 o   36.078   13.104   32.314   13.999   0.0000   0.0000   32.314   13.999  ?   ?    36.078   13.104 0.000000 13.10448 
1 1 1  -22  -44    4 o   18.228   8.5772  -0.9775   9.2110   0.0000   0.0000  -0.9775   9.2110  ?   ?    18.228   8.5772 0.000000 8.577152 
1 1 1  -22  -44    5 o   19.906   9.4461   1.0977   11.617   0.0000   0.0000   1.0977   11.617  ?   ?    19.906   9.4461 0.000000 9.446116 
1 1 1  -22  -44    6 o   22.470   11.435  -0.0000   32.210   0.0000   0.0000  -0.0000   32.210  ?   ?    22.470   11.435 0.000000 11.43500 
1 1 1  -22  -44    7 o   21.038   10.773 -14.0074   32.649   0.0000   0.0000 -14.0074   32.649  ?   ?    21.038   10.773 0.000000 10.77284 
1 1 1  -22  -44    8 o   24.579   12.480   48.673   36.811   0.0000   0.0000   48.673   36.811  ?   ?    24.579   12.480 0.000000 12.47977 
1 1 1  -22  -43    1 o   34.172   13.421   27.107   15.366   0.0000   0.0000   27.107   15.366  ?   ?    34.172   13.421 0.000000 13.42081 
1 1 1  -22  -43    2 o   19.454   9.2383  -3.4144   11.153   0.0000   0.0000  -3.4144   11.153  ?   ?    19.454   9.2383 0.000000 9.238288 
1 1 1  -22  -43    3 o   16.191   7.9961 -13.9619   10.794   0.0000   0.0000 -13.9619   10.794  ?   ?    16.191   7.9961 0.000000 7.996091 
1 1 1  -22  -43    4 o   39.112   13.430   35.344   14.539   0.0000   0.0000   35.344   14.539  ?   ?    39.112   13.430 0.000000 13.43023 
1 1 1  -22  -43    5 o   33.124   12.889   26.647   14.063   0.0000   0.0000   26.647   14.063  ?   ?    33.124   12.889 0.000000 12.88871 
1 1 1  -22  -43    6 o   25.895   11.333   13.591   12.805   0.0000   0.0000   13.591   12.805  ?   ?    25.895   11.333 0.000000 11.33285 
1 1 1  -22  -43    7 o   27.821   13.877   43.926   35.779   0.0000   0.0000   43.926   35.779  ?   ?    27.821   13.877 0.000000 13.87696 
1 1 1  -22  -43    8 o   25.057   12.646   25.211   34.373   0.0000   0.0000   25.211   34.373  ?   ?    25.057   12.646 0.000000 12.64628 
1 1 1  -22  -43    9 o   22.405   11.385   2.3324   31.083   0.0000   0.0000   2.3324   31.083  ?   ?    22.405   11.385 0.000000 11.38500 
1 1 1  -22  -42    1 o   20.862   9.7383  -1.9908   11.476   0.0000   0.0000  -1.9908   11.476  ?   ?    20.862   9.7383 0.000000 9.738322 
1 1 1  -22  -42    2 o   24.820   11.240   5.8804   13.755   0.0000   0.0000   5.8804   13.755  ?   ?    24.820   11.240 0.000000 11.24018 
1 1 1  -22  -42    3 o   27.968   12.130   13.569   14.389   0.0000   0.0000   13.569   14.389  ?   ?    27.968   12.130 0.000000 12.12969 
1 1 1  -22  -42    4 o   30.653   12.432   19.206   13.616   0.0000   0.0000   19.206   13.616  ?   ?    30.653   12.432 0.000000 12.43202 
1 1 1  -22  -42    5 o   23.124   10.251   5.9645   10.795   0.0000   0.0000   5.9645   10.795  ?   ?    23.124   10.251 0.000000 10.25088 
1 1 1  -22  -42    6 o   25.475   11.305   10.379   13.164   0.0000   0.0000   10.379   13.164  ?   ?    25.475   11.305 0.000000 11.30500 
1 1 1  -22  -42    7 o   15.462   7.4657  -6.9378   7.9782   0.0000   0.0000  -6.9378   7.9782  ?   ?    15.462   7.4657 0.000000 7.465741 
1 1 1  -22  -42    8 o   29.265   14.387   39.843   33.627   0.0000   0.0000   39.843   33.627  ?   ?    29.265   14.387 0.000000 14.38722 
1 1 1  -22  -42    9 o   21.970   11.141 -19.1566   28.724   0.0000   0.0000 -19.1566   28.724  ?   ?    21.970   11.141 0.000000 11.14131 
1 1 1  -22  -42   10 o   20.454   10.436 -29.8422   28.282   0.0000   0.0000 -29.8422   28.282  ?   ?    20.454   10.436 0.000000 10.43643 
1 1 1  -22  -41    1 o   22.400   10.308  -0.8820   12.186   0.0000   0.0000  -0.8820   12.186  ?   ?    22.400   10.308 0.000000 10.30801 
1 1 1  -22  -41    2 o   32.884   12.691   19.143   13.552   0.0000   0.0000   19.143   13.552  ?   ?    32.884   12.691 0.000000 12.69123 
1 1 1  -22  -41    3 o   33.416   13.252   21.345   15.114   0.0000   0.0000   21.345   15.114  ?   ?    33.416   13.252 0.000000 13.25206 
1 1 1  -22  -41    4 o   34.955   13.481   24.939   15.285   0.0000   0.0000   24.939   15.285  ?   ?    34.955   13.481 0.000000 13.48142 
1 1 1  -22  -41    5 o   20.535   9.4340  -0.1981   10.147   0.0000   0.0000  -0.1981   10.147  ?   ?    20.535   9.4340 0.000000 9.434012 
1 1 1  -22  -41    6 o   59.096   10.663   56.159   13.914   0.0000   0.0000   56.159   13.914  ?   ?    59.096   10.663 0.000000 10.66254 
1 1 1  -22  -41    7 o   23.442   9.8973   7.1641   9.1217   0.0000   0.0000   7.1641   9.1217  ?   ?    23.442   9.8973 0.000000 9.897292 
1 1 1  -22  -41    8 o   20.411   9.0575   2.9512   8.4491   0.0000   0.0000   2.9512   8.4491  ?   ?    20.411   9.0575 0.000000 9.057520 
1 1 1  -22  -41    9 o   26.641   13.231   9.8037   31.109   0.0000   0.0000   9.8037   31.109  ?   ?    26.641   13.231 0.000000 13.23075 
1 1 1  -22  -41   10 o   20.097   10.244 -43.2885   26.687   0.0000   0.0000 -43.2885   26.687  ?   ?    20.097   10.244 0.000000 10.24411 
1 1 1  -22  -41   11 o   29.105   14.384   46.391   35.146   0.0000   0.0000   46.391   35.146  ?   ?    29.105   14.384 0.000000 14.38425 
1 1 1  -22  -40    1 o   31.925   12.461   15.146   13.179   0.0000   0.0000   15.146   13.179  ?   ?    31.925   12.461 0.000000 12.46135 
1 1 1  -22  -40    2 o   35.748   12.977   21.345   13.725   0.0000   0.0000   21.345   13.725  ?   ?    35.748   12.977 0.000000 12.97706 
1 1 1  -22  -40    3 o   25.842   11.296   5.5969   12.685   0.0000   0.0000   5.5969   12.685  ?   ?    25.842   11.296 0.000000 11.29559 
1 1 1  -22  -40    4 o   32.159   12.269   17.038   12.566   0.0000   0.0000   17.038   12.566  ?   ?    32.159   12.269 0.000000 12.26905 
1 1 1  -22  -40    5 o   42.163   13.198   32.317   14.174   0.0000   0.0000   32.317   14.174  ?   ?    42.163   13.198 0.000000 13.19805 
1 1 1  -22  -40    6 o   24.810   10.681   6.6489   10.994   0.0000   0.0000   6.6489   10.994  ?   ?    24.810   10.681 0.000000 10.68071 
1 1 1  -22  -40    7 o   16.228   7.8661  -9.6893   9.0773   0.0000   0.0000  -9.6893   9.0773  ?   ?    16.228   7.8661 0.000000 7.866085 
1 1 1  -22  -40    8 f   26.810   11.094   11.206   11.119   0.0000   0.0000   11.206   11.119  ?   ?    26.810   11.094 0.000000 11.09350 
1 1 1  -22  -40    9 o   20.282   9.3648  -0.1973   10.179   0.0000   0.0000  -0.1973   10.179  ?   ?    20.282   9.3648 0.000000 9.364751 
1 1 1  -22  -40   10 o   32.969   15.875   50.474   35.492   0.0000   0.0000   50.474   35.492  ?   ?    32.969   15.875 0.000000 15.87547 
1 1 1  -22  -40   12 o   22.894   11.583 -20.1124   29.895   0.0000   0.0000 -20.1124   29.895  ?   ?    22.894   11.583 0.000000 11.58260 
1 1 1  -22  -39    1 o   60.651   21.367   90.044   36.920   0.0000   0.0000   90.044   36.920  ?   ?    60.651   21.367 0.000000 21.36652 
1 1 1  -22  -39    2 o   28.694   11.913   8.9416   12.881   0.0000   0.0000   8.9416   12.881  ?   ?    28.694   11.913 0.000000 11.91257 
1 1 1  -22  -39    3 o   41.673   11.703   26.387   11.638   0.0000   0.0000   26.387   11.638  ?   ?    41.673   11.703 0.000000 11.70310 
1 1 1  -22  -39    4 o   36.145   11.668   20.143   11.008   0.0000   0.0000   20.143   11.008  ?   ?    36.145   11.668 0.000000 11.66820 
1 1 1  -22  -39    5 o   19.675   9.1933  -4.9566   10.269   0.0000   0.0000  -4.9566   10.269  ?   ?    19.675   9.1933 0.000000 9.193274 
1 1 1  -22  -39    6 o   42.658   13.036   31.287   13.926   0.0000   0.0000   31.287   13.926  ?   ?    42.658   13.036 0.000000 13.03622 
1 1 1  -22  -39    7 o   41.461   12.203   28.887   12.375   0.0000   0.0000   28.887   12.375  ?   ?    41.461   12.203 0.000000 12.20303 
1 1 1  -22  -39    8 o   51.895   11.914   44.118   13.874   0.0000   0.0000   44.118   13.874  ?   ?    51.895   11.914 0.000000 11.91417 
1 1 1  -22  -39    9 o   28.808   14.075   5.0961   30.678   0.0000   0.0000   5.0961   30.678  ?   ?    28.808   14.075 0.000000 14.07453 
1 1 1  -22  -39   10 f   35.158   12.711   24.247   13.151   0.0000   0.0000   24.247   13.151  ?   ?    35.158   12.711 0.000000 12.71085 
1 1 1  -22  -39   11 o   13.883   6.8960 -15.3411   8.4673   0.0000   0.0000 -15.3411   8.4673  ?   ?    13.883   6.8960 0.000000 6.895989 
1 1 1  -22  -39   12 o   28.119   13.863   14.072   31.969   0.0000   0.0000   14.072   31.969  ?   ?    28.119   13.863 0.000000 13.86330 
1 1 1  -22  -39   13 o   29.504   14.496   29.845   33.970   0.0000   0.0000   29.845   33.970  ?   ?    29.504   14.496 0.000000 14.49605 
1 1 1  -22  -38    1 o   41.079   17.908   25.539   31.703   0.0000   0.0000   25.539   31.703  ?   ?    41.079   17.908 0.000000 17.90804 
1 1 1  -22  -38    2 o   54.595   20.618   66.765   35.270   0.0000   0.0000   66.765   35.270  ?   ?    54.595   20.618 0.000000 20.61823 
1 1 1  -22  -38    3 o   26.105   11.277   3.8625   12.340   0.0000   0.0000   3.8625   12.340  ?   ?    26.105   11.277 0.000000 11.27724 
1 1 1  -22  -38    4 o   35.636   12.057   18.764   11.712   0.0000   0.0000   18.764   11.712  ?   ?    35.636   12.057 0.000000 12.05743 
1 1 1  -22  -38    5 o   30.026   11.906   11.538   12.199   0.0000   0.0000   11.538   12.199  ?   ?    30.026   11.906 0.000000 11.90631 
1 1 1  -22  -38    7 o   24.736   10.734   4.1505   11.280   0.0000   0.0000   4.1505   11.280  ?   ?    24.736   10.734 0.000000 10.73369 
1 1 1  -22  -38    8 o   25.283   12.515 -25.1426   26.996   0.0000   0.0000 -25.1426   26.996  ?   ?    25.283   12.515 0.000000 12.51537 
1 1 1  -22  -38    9 o   27.505   11.478   9.7451   12.048   0.0000   0.0000   9.7451   12.048  ?   ?    27.505   11.478 0.000000 11.47787 
1 1 1  -22  -38   10 o   23.835   10.343   4.9520   10.474   0.0000   0.0000   4.9520   10.474  ?   ?    23.835   10.343 0.000000 10.34303 
1 1 1  -22  -38   11 o   18.065   8.6153  -6.7047   9.9094   0.0000   0.0000  -6.7047   9.9094  ?   ?    18.065   8.6153 0.000000 8.615349 
1 1 1  -22  -38   12 o   27.173   13.403  -1.0492   30.008   0.0000   0.0000  -1.0492   30.008  ?   ?    27.173   13.403 0.000000 13.40344 
1 1 1  -22  -38   13 o   22.635   11.239 -16.0779   22.405   0.0000   0.0000 -16.0779   22.405  ?   ?    22.635   11.239 0.000000 11.23895 
1 1 1  -22  -38   14 o   21.696   11.001 -38.3426   27.949   0.0000   0.0000 -38.3426   27.949  ?   ?    21.696   11.001 0.000000 11.00077 
1 1 1  -22  -37    1 o   65.777   10.536   56.969   15.351   0.0000   0.0000   56.969   15.351  ?   ?    65.777   10.536 0.000000 10.53591 
1 1 1  -22  -37    2 o   28.680   13.814 -21.7568   26.920   0.0000   0.0000 -21.7568   26.920  ?   ?    28.680   13.814 0.000000 13.81403 
1 1 1  -22  -37    3 o   58.808   20.687   69.940   34.601   0.0000   0.0000   69.940   34.601  ?   ?    58.808   20.687 0.000000 20.68723 
1 1 1  -22  -37    4 o   23.252   10.568  -2.9043   12.295   0.0000   0.0000  -2.9043   12.295  ?   ?    23.252   10.568 0.000000 10.56818 
1 1 1  -22  -37    5 o   34.278   12.677   16.373   13.192   0.0000   0.0000   16.373   13.192  ?   ?    34.278   12.677 0.000000 12.67658 
1 1 1  -22  -37    6 o   33.508   12.678   15.669   13.348   0.0000   0.0000   15.669   13.348  ?   ?    33.508   12.678 0.000000 12.67753 
1 1 1  -22  -37    8 o   24.838   10.765   3.7201   11.319   0.0000   0.0000   3.7201   11.319  ?   ?    24.838   10.765 0.000000 10.76527 
1 1 1  -22  -37    9 o   18.266   8.6926  -8.3162   9.9794   0.0000   0.0000  -8.3162   9.9794  ?   ?    18.266   8.6926 0.000000 8.692556 
1 1 1  -22  -37   10 o   23.121   10.166   2.6176   10.411   0.0000   0.0000   2.6176   10.411  ?   ?    23.121   10.166 0.000000 10.16575 
1 1 1  -22  -37   11 o   27.468   11.154   10.133   10.977   0.0000   0.0000   10.133   10.977  ?   ?    27.468   11.154 0.000000 11.15419 
1 1 1  -22  -37   12 o   27.125   11.099   10.233   10.968   0.0000   0.0000   10.233   10.968  ?   ?    27.125   11.099 0.000000 11.09879 
1 1 1  -22  -37   13 o   25.762   10.808   8.7984   10.768   0.0000   0.0000   8.7984   10.768  ?   ?    25.762   10.808 0.000000 10.80785 
1 1 1  -22  -37   14 o   22.517   11.369 -36.1484   27.940   0.0000   0.0000 -36.1484   27.940  ?   ?    22.517   11.369 0.000000 11.36851 
1 1 1  -22  -37   15 o   23.751   11.933 -22.8406   28.786   0.0000   0.0000 -22.8406   28.786  ?   ?    23.751   11.933 0.000000 11.93293 
1 1 1  -22  -36    1 o   80.029   9.9751   81.245   17.904   0.0000   0.0000   81.245   17.904  ?   ?    80.029   9.9751 0.000000 9.975060 
1 1 1  -22  -36    2 o   59.582   12.081   47.883   15.936   0.0000   0.0000   47.883   15.936  ?   ?    59.582   12.081 0.000000 12.08123 
1 1 1  -22  -36    3 o   64.479   11.665   55.797   16.608   0.0000   0.0000   55.797   16.608  ?   ?    64.479   11.665 0.000000 11.66533 
1 1 1  -22  -36    4 o   50.170   19.545   44.532   32.373   0.0000   0.0000   44.532   32.373  ?   ?    50.170   19.545 0.000000 19.54535 
1 1 1  -22  -36    5 o   20.793   9.5256  -4.4698   10.246   0.0000   0.0000  -4.4698   10.246  ?   ?    20.793   9.5256 0.000000 9.525579 
1 1 1  -22  -36    6 o   31.072   14.730 -10.5046   28.115   0.0000   0.0000 -10.5046   28.115  ?   ?    31.072   14.730 0.000000 14.73015 
1 1 1  -22  -36    7 o   24.207   10.625   1.2124   11.327   0.0000   0.0000   1.2124   11.327  ?   ?    24.207   10.625 0.000000 10.62468 
1 1 1  -22  -36    8 o   46.150   13.223   32.770   14.708   0.0000   0.0000   32.770   14.708  ?   ?    46.150   13.223 0.000000 13.22307 
1 1 1  -22  -36    9 o   26.559   11.513   4.5319   12.951   0.0000   0.0000   4.5319   12.951  ?   ?    26.559   11.513 0.000000 11.51308 
1 1 1  -22  -36   10 o   27.007   10.973   8.0311   10.632   0.0000   0.0000   8.0311   10.632  ?   ?    27.007   10.973 0.000000 10.97343 
1 1 1  -22  -36   11 f   17.756   8.4929  -9.1749   9.7815   0.0000   0.0000  -9.1749   9.7815  ?   ?    17.756   8.4929 0.000000 8.492879 
1 1 1  -22  -36   12 o   30.577   14.714   1.9737   30.374   0.0000   0.0000   1.9737   30.374  ?   ?    30.577   14.714 0.000000 14.71413 
1 1 1  -22  -36   13 o   17.602   8.4107  -7.9319   9.5414   0.0000   0.0000  -7.9319   9.5414  ?   ?    17.602   8.4107 0.000000 8.410703 
1 1 1  -22  -36   14 o   25.350   10.727   7.6371   10.755   0.0000   0.0000   7.6371   10.755  ?   ?    25.350   10.727 0.000000 10.72699 
1 1 1  -22  -36   15 o   32.713   15.648   29.581   33.218   0.0000   0.0000   29.581   33.218  ?   ?    32.713   15.648 0.000000 15.64794 
1 1 1  -22  -36   16 o   33.901   16.112   42.189   34.058   0.0000   0.0000   42.189   34.058  ?   ?    33.901   16.112 0.000000 16.11202 
1 1 1  -22  -35    1 o   39.629   12.455   20.367   12.611   0.0000   0.0000   20.367   12.611  ?   ?    39.629   12.455 0.000000 12.45523 
1 1 1  -22  -35    2 o   21.675   10.129  -9.6640   12.474   0.0000   0.0000  -9.6640   12.474  ?   ?    21.675   10.129 0.000000 10.12923 
1 1 1  -22  -35    3 o   62.270   11.944   51.154   16.430   0.0000   0.0000   51.154   16.430  ?   ?    62.270   11.944 0.000000 11.94416 
1 1 1  -22  -35    4 o   45.244   13.376   28.422   14.841   0.0000   0.0000   28.422   14.841  ?   ?    45.244   13.376 0.000000 13.37619 
1 1 1  -22  -35    5 o   95.078   19.405  145.898   40.862   0.0000   0.0000  145.898   40.862  ?   ?    95.078   19.405 0.000000 19.40479 
1 1 1  -22  -35    7 o   40.242   13.266   23.140   14.192   0.0000   0.0000   23.140   14.192  ?   ?    40.242   13.266 0.000000 13.26625 
1 1 1  -22  -35    8 o   23.734   10.662  -1.6159   12.089   0.0000   0.0000  -1.6159   12.089  ?   ?    23.734   10.662 0.000000 10.66157 
1 1 1  -22  -35    9 f   30.342   12.185   10.302   12.940   0.0000   0.0000   10.302   12.940  ?   ?    30.342   12.185 0.000000 12.18532 
1 1 1  -22  -35   10 o   46.374   14.193   34.523   16.499   0.0000   0.0000   34.523   16.499  ?   ?    46.374   14.193 0.000000 14.19334 
1 1 1  -22  -35   11 o   25.445   10.461   6.0317   9.8041   0.0000   0.0000   6.0317   9.8041  ?   ?    25.445   10.461 0.000000 10.46143 
1 1 1  -22  -35   12 o   36.665   12.415   20.992   12.418   0.0000   0.0000   20.992   12.418  ?   ?    36.665   12.415 0.000000 12.41550 
1 1 1  -22  -35   13 o   43.264   12.257   29.883   12.708   0.0000   0.0000   29.883   12.708  ?   ?    43.264   12.257 0.000000 12.25739 
1 1 1  -22  -35   14 o   41.087   18.284   51.136   34.677   0.0000   0.0000   51.136   34.677  ?   ?    41.087   18.284 0.000000 18.28408 
1 1 1  -22  -35   15 o   46.042   11.534   34.097   12.147   0.0000   0.0000   34.097   12.147  ?   ?    46.042   11.534 0.000000 11.53423 
1 1 1  -22  -35   16 o   34.389   16.237   34.704   33.516   0.0000   0.0000   34.704   33.516  ?   ?    34.389   16.237 0.000000 16.23666 
1 1 1  -22  -35   17 o   29.534   14.432   11.856   32.300   0.0000   0.0000   11.856   32.300  ?   ?    29.534   14.432 0.000000 14.43205 
1 1 1  -22  -34    1 o   68.411   9.5866   57.494   14.623   0.0000   0.0000   57.494   14.623  ?   ?    68.411   9.5866 0.000000 9.586566 
1 1 1  -22  -34    2 o  104.520   8.4889  131.786   20.165   0.0000   0.0000  131.786   20.165  ?   ?   104.520   8.4889 0.000000 8.488868 
1 1 1  -22  -34    3 o   57.810   11.242   42.787   14.361   0.0000   0.0000   42.787   14.361  ?   ?    57.810   11.242 0.000000 11.24165 
1 1 1  -22  -34    4 o   62.059   20.567   61.252   34.098   0.0000   0.0000   61.252   34.098  ?   ?    62.059   20.567 0.000000 20.56732 
1 1 1  -22  -34    5 o   20.620   9.8926 -16.3810   13.492   0.0000   0.0000 -16.3810   13.492  ?   ?    20.620   9.8926 0.000000 9.892591 
1 1 1  -22  -34    6 o   22.845   11.419 -55.6988   24.794   0.0000   0.0000 -55.6988   24.794  ?   ?    22.845   11.419 0.000000 11.41883 
1 1 1  -22  -34    7 o   47.854   19.408   35.158   33.186   0.0000   0.0000   35.158   33.186  ?   ?    47.854   19.408 0.000000 19.40836 
1 1 1  -22  -34    8 o   51.196   11.821   35.840   13.594   0.0000   0.0000   35.840   13.594  ?   ?    51.196   11.821 0.000000 11.82136 
1 1 1  -22  -34    9 o   44.448   12.039   27.711   12.568   0.0000   0.0000   27.711   12.568  ?   ?    44.448   12.039 0.000000 12.03926 
1 1 1  -22  -34   10 o   77.088   10.197   78.710   17.579   0.0000   0.0000   78.710   17.579  ?   ?    77.088   10.197 0.000000 10.19697 
1 1 1  -22  -34   11 f   45.921   14.270   33.233   16.602   0.0000   0.0000   33.233   16.602  ?   ?    45.921   14.270 0.000000 14.26981 
1 1 1  -22  -34   12 o   61.106   12.022   54.130   16.241   0.0000   0.0000   54.130   16.241  ?   ?    61.106   12.022 0.000000 12.02224 
1 1 1  -22  -34   13 o   38.025   12.427   22.268   12.464   0.0000   0.0000   22.268   12.464  ?   ?    38.025   12.427 0.000000 12.42684 
1 1 1  -22  -34   14 o   16.175   7.6855  -7.1068   7.7411   0.0000   0.0000  -7.1068   7.7411  ?   ?    16.175   7.6855 0.000000 7.685515 
1 1 1  -22  -34   15 o   39.540   11.798   24.884   11.503   0.0000   0.0000   24.884   11.503  ?   ?    39.540   11.798 0.000000 11.79783 
1 1 1  -22  -34   16 o   29.395   11.221   13.008   10.515   0.0000   0.0000   13.008   10.515  ?   ?    29.395   11.221 0.000000 11.22083 
1 1 1  -22  -34   17 o   44.536   19.390   78.646   37.070   0.0000   0.0000   78.646   37.070  ?   ?    44.536   19.390 0.000000 19.39045 
1 1 1  -22  -34   18 o   43.433   19.237   83.906   37.934   0.0000   0.0000   83.906   37.934  ?   ?    43.433   19.237 0.000000 19.23701 
1 1 1  -22  -33    1 o   49.061   10.797   30.175   11.813   0.0000   0.0000   30.175   11.813  ?   ?    49.061   10.797 0.000000 10.79660 
1 1 1  -22  -33    2 o   70.463   9.4612   60.463   14.897   0.0000   0.0000   60.463   14.897  ?   ?    70.463   9.4612 0.000000 9.461167 
1 1 1  -22  -33    3 o   88.934   19.397  112.384   38.430   0.0000   0.0000  112.384   38.430  ?   ?    88.934   19.397 0.000000 19.39700 
1 1 1  -22  -33    4 o   39.647   13.340   19.537   14.335   0.0000   0.0000   19.537   14.335  ?   ?    39.647   13.340 0.000000 13.33964 
1 1 1  -22  -33    5 o   52.518   12.050   35.861   14.199   0.0000   0.0000   35.861   14.199  ?   ?    52.518   12.050 0.000000 12.04998 
1 1 1  -22  -33    6 o   44.318   18.513   19.823   31.388   0.0000   0.0000   19.823   31.388  ?   ?    44.318   18.513 0.000000 18.51250 
1 1 1  -22  -33    7 o   73.768   21.014   89.163   37.250   0.0000   0.0000   89.163   37.250  ?   ?    73.768   21.014 0.000000 21.01396 
1 1 1  -22  -33    8 o   58.894   20.864   59.686   35.244   0.0000   0.0000   59.686   35.244  ?   ?    58.894   20.864 0.000000 20.86423 
1 1 1  -22  -33    9 o   20.256   9.4437  -7.6846   10.739   0.0000   0.0000  -7.6846   10.739  ?   ?    20.256   9.4437 0.000000 9.443678 
1 1 1  -22  -33   10 o   42.969   12.175   25.646   12.537   0.0000   0.0000   25.646   12.537  ?   ?    42.969   12.175 0.000000 12.17452 
1 1 1  -22  -33   11 o   47.339   12.123   31.596   13.212   0.0000   0.0000   31.596   13.212  ?   ?    47.339   12.123 0.000000 12.12270 
1 1 1  -22  -33   12 o   57.550   12.510   47.544   16.033   0.0000   0.0000   47.544   16.033  ?   ?    57.550   12.510 0.000000 12.51042 
1 1 1  -22  -33   13 o   41.750   12.265   25.783   12.511   0.0000   0.0000   25.783   12.511  ?   ?    41.750   12.265 0.000000 12.26533 
1 1 1  -22  -33   14 f   20.705   9.3567  -1.8397   9.4727   0.0000   0.0000  -1.8397   9.4727  ?   ?    20.705   9.3567 0.000000 9.356726 
1 1 1  -22  -33   15 o   19.500   8.8142  -1.6712   8.4119   0.0000   0.0000  -1.6712   8.4119  ?   ?    19.500   8.8142 0.000000 8.814206 
1 1 1  -22  -33   16 o   33.200   15.732   10.944   32.003   0.0000   0.0000   10.944   32.003  ?   ?    33.200   15.732 0.000000 15.73188 
1 1 1  -22  -33   17 o   21.666   9.4174   2.5280   8.7131   0.0000   0.0000   2.5280   8.7131  ?   ?    21.666   9.4174 0.000000 9.417419 
1 1 1  -22  -33   18 o   28.133   13.778  -5.2367   29.921   0.0000   0.0000  -5.2367   29.921  ?   ?    28.133   13.778 0.000000 13.77781 
1 1 1  -22  -33   19 o   37.995   16.885   45.168   29.473   0.0000   0.0000   45.168   29.473  ?   ?    37.995   16.885 0.000000 16.88518 
1 1 1  -22  -32    1 o   82.788   9.9894   82.734   18.576   0.0000   0.0000   82.734   18.576  ?   ?    82.788   9.9894 0.000000 9.989351 
1 1 1  -22  -32    2 o  152.773   13.226  289.398   45.863   0.0000   0.0000  289.398   45.863  ?   ?   152.773   13.226 0.000000 13.22555 
1 1 1  -22  -32    3 o  129.201   9.5167  200.373   27.989   0.0000   0.0000  200.373   27.989  ?   ?   129.201   9.5167 0.000000 9.516745 
1 1 1  -22  -32    4 o   19.732   9.0778  -6.3506   9.4411   0.0000   0.0000  -6.3506   9.4411  ?   ?    19.732   9.0778 0.000000 9.077828 
1 1 1  -22  -32    5 o  112.596   8.0724  151.186   20.698   0.0000   0.0000  151.186   20.698  ?   ?   112.596   8.0724 0.000000 8.072418 
1 1 1  -22  -32    6 o   26.101   11.041   2.0429   11.386   0.0000   0.0000   2.0429   11.386  ?   ?    26.101   11.041 0.000000 11.04083 
1 1 1  -22  -32    7 o   24.558   10.870  -2.0647   12.093   0.0000   0.0000  -2.0647   12.093  ?   ?    24.558   10.870 0.000000 10.86981 
1 1 1  -22  -32    8 o   42.030   18.018   13.658   31.039   0.0000   0.0000   13.658   31.039  ?   ?    42.030   18.018 0.000000 18.01773 
1 1 1  -22  -32    9 o   42.672   18.219   17.266   31.507   0.0000   0.0000   17.266   31.507  ?   ?    42.672   18.219 0.000000 18.21944 
1 1 1  -22  -32   10 o   35.962   13.181   16.028   14.210   0.0000   0.0000   16.028   14.210  ?   ?    35.962   13.181 0.000000 13.18108 
1 1 1  -22  -32   11 o   20.312   9.6623 -12.3617   12.305   0.0000   0.0000 -12.3617   12.305  ?   ?    20.312   9.6623 0.000000 9.662275 
1 1 1  -22  -32   12 o   72.750   12.256   72.621   19.715   0.0000   0.0000   72.621   19.715  ?   ?    72.750   12.256 0.000000 12.25646 
1 1 1  -22  -32   13 f   72.192   12.510   73.338   19.953   0.0000   0.0000   73.338   19.953  ?   ?    72.192   12.510 0.000000 12.50969 
1 1 1  -22  -32   14 o   38.268   17.155   17.491   31.122   0.0000   0.0000   17.491   31.122  ?   ?    38.268   17.155 0.000000 17.15469 
1 1 1  -22  -32   15 o   39.527   17.502   25.485   31.379   0.0000   0.0000   25.485   31.379  ?   ?    39.527   17.502 0.000000 17.50204 
1 1 1  -22  -32   16 o   45.728   11.429   30.871   11.947   0.0000   0.0000   30.871   11.947  ?   ?    45.728   11.429 0.000000 11.42920 
1 1 1  -22  -32   17 o   31.489   11.347   14.592   10.470   0.0000   0.0000   14.592   10.470  ?   ?    31.489   11.347 0.000000 11.34736 
1 1 1  -22  -32   18 o   36.684   12.209   22.141   12.012   0.0000   0.0000   22.141   12.012  ?   ?    36.684   12.209 0.000000 12.20882 
1 1 1  -22  -32   19 o   34.761   16.332   28.291   33.168   0.0000   0.0000   28.291   33.168  ?   ?    34.761   16.332 0.000000 16.33166 
1 1 1  -22  -32   20 o   30.198   14.650   8.6149   31.654   0.0000   0.0000   8.6149   31.654  ?   ?    30.198   14.650 0.000000 14.64962 
1 1 1  -22  -31    2 o   63.533   12.443   50.317   17.474   0.0000   0.0000   50.317   17.474  ?   ?    63.533   12.443 0.000000 12.44283 
1 1 1  -22  -31    3 o   59.002   9.9302   42.413   12.955   0.0000   0.0000   42.413   12.955  ?   ?    59.002   9.9302 0.000000 9.930183 
1 1 1  -22  -31    4 o  106.188   8.1843  133.579   19.769   0.0000   0.0000  133.579   19.769  ?   ?   106.188   8.1843 0.000000 8.184276 
1 1 1  -22  -31    5 o   26.175   11.096   1.4835   11.541   0.0000   0.0000   1.4835   11.541  ?   ?    26.175   11.096 0.000000 11.09588 
1 1 1  -22  -31    6 o   21.812   9.7974  -3.9358   10.207   0.0000   0.0000  -3.9358   10.207  ?   ?    21.812   9.7974 0.000000 9.797368 
1 1 1  -22  -31    7 o   38.605   11.678   18.675   11.214   0.0000   0.0000   18.675   11.214  ?   ?    38.605   11.678 0.000000 11.67839 
1 1 1  -22  -31    8 o   63.185   11.050   50.301   15.423   0.0000   0.0000   50.301   15.423  ?   ?    63.185   11.050 0.000000 11.05008 
1 1 1  -22  -31    9 o   71.246   18.770   74.966   31.079   0.0000   0.0000   74.966   31.079  ?   ?    71.246   18.770 0.000000 18.77017 
1 1 1  -22  -31   10 o   63.357   20.970   65.342   35.450   0.0000   0.0000   65.342   35.450  ?   ?    63.357   20.970 0.000000 20.97015 
1 1 1  -22  -31   11 o   31.791   12.051   11.008   12.074   0.0000   0.0000   11.008   12.074  ?   ?    31.791   12.051 0.000000 12.05054 
1 1 1  -22  -31   12 o   94.969   9.3389  113.349   20.069   0.0000   0.0000  113.349   20.069  ?   ?    94.969   9.3389 0.000000 9.338916 
1 1 1  -22  -31   13 o   65.667   11.535   57.908   16.731   0.0000   0.0000   57.908   16.731  ?   ?    65.667   11.535 0.000000 11.53470 
1 1 1  -22  -31   14 o   61.074   13.265   53.684   18.039   0.0000   0.0000   53.684   18.039  ?   ?    61.074   13.265 0.000000 13.26491 
1 1 1  -22  -31   15 o   41.039   12.248   24.412   12.396   0.0000   0.0000   24.412   12.396  ?   ?    41.039   12.248 0.000000 12.24774 
1 1 1  -22  -31   16 o   34.079   15.955   2.8274   31.188   0.0000   0.0000   2.8274   31.188  ?   ?    34.079   15.955 0.000000 15.95524 
1 1 1  -22  -31   17 o   77.233   9.5785   80.550   16.596   0.0000   0.0000   80.550   16.596  ?   ?    77.233   9.5785 0.000000 9.578495 
1 1 1  -22  -31   18 o   35.318   16.351   17.888   31.335   0.0000   0.0000   17.888   31.335  ?   ?    35.318   16.351 0.000000 16.35100 
1 1 1  -22  -31   19 o   20.396   9.3034  -1.6792   9.6363   0.0000   0.0000  -1.6792   9.6363  ?   ?    20.396   9.3034 0.000000 9.303418 
1 1 1  -22  -31   20 o   32.775   15.584   16.799   31.931   0.0000   0.0000   16.799   31.931  ?   ?    32.775   15.584 0.000000 15.58368 
1 1 1  -22  -30    1 o   92.023   9.7507  100.887   20.257   0.0000   0.0000  100.887   20.257  ?   ?    92.023   9.7507 0.000000 9.750744 
1 1 1  -22  -30    2 o   56.742   13.185   40.386   16.823   0.0000   0.0000   40.386   16.823  ?   ?    56.742   13.185 0.000000 13.18504 
1 1 1  -22  -30    3 o   84.399   10.911   86.166   20.616   0.0000   0.0000   86.166   20.616  ?   ?    84.399   10.911 0.000000 10.91053 
1 1 1  -22  -30    4 o   60.789   9.7474   44.766   13.125   0.0000   0.0000   44.766   13.125  ?   ?    60.789   9.7474 0.000000 9.747391 
1 1 1  -22  -30    5 o   73.143   9.4360   64.320   15.454   0.0000   0.0000   64.320   15.454  ?   ?    73.143   9.4360 0.000000 9.436007 
1 1 1  -22  -30    6 o   93.624   9.0208  104.736   19.122   0.0000   0.0000  104.736   19.122  ?   ?    93.624   9.0208 0.000000 9.020799 
1 1 1  -22  -30    7 o   21.322   9.5521  -3.5818   9.6321   0.0000   0.0000  -3.5818   9.6321  ?   ?    21.322   9.5521 0.000000 9.552085 
1 1 1  -22  -30    8 o   41.918   12.692   22.174   13.242   0.0000   0.0000   22.174   13.242  ?   ?    41.918   12.692 0.000000 12.69247 
1 1 1  -22  -30    9 o   65.902   10.531   53.974   15.374   0.0000   0.0000   53.974   15.374  ?   ?    65.902   10.531 0.000000 10.53065 
1 1 1  -22  -30   10 o   75.413   20.681   86.430   36.819   0.0000   0.0000   86.430   36.819  ?   ?    75.413   20.681 0.000000 20.68116 
1 1 1  -22  -30   11 o   55.030   20.247   45.510   33.581   0.0000   0.0000   45.510   33.581  ?   ?    55.030   20.247 0.000000 20.24737 
1 1 1  -22  -30   12 o   41.173   14.392   22.392   16.730   0.0000   0.0000   22.392   16.730  ?   ?    41.173   14.392 0.000000 14.39233 
1 1 1  -22  -30   13 o   29.586   11.868   7.7830   12.260   0.0000   0.0000   7.7830   12.260  ?   ?    29.586   11.868 0.000000 11.86794 
1 1 1  -22  -30   14 o   31.124   12.448   9.6093   13.447   0.0000   0.0000   9.6093   13.447  ?   ?    31.124   12.448 0.000000 12.44827 
1 1 1  -22  -30   15 o   88.005   11.266  103.762   22.208   0.0000   0.0000  103.762   22.208  ?   ?    88.005   11.266 0.000000 11.26611 
1 1 1  -22  -30   16 o   22.213   10.035  -2.4130   10.887   0.0000   0.0000  -2.4130   10.887  ?   ?    22.213   10.035 0.000000 10.03534 
1 1 1  -22  -30   17 o   44.013   13.102   29.454   14.200   0.0000   0.0000   29.454   14.200  ?   ?    44.013   13.102 0.000000 13.10219 
1 1 1  -22  -30   18 o   38.606   12.736   22.997   13.079   0.0000   0.0000   22.997   13.079  ?   ?    38.606   12.736 0.000000 12.73585 
1 1 1  -22  -30   19 o   23.243   9.8120   3.9795   8.9628   0.0000   0.0000   3.9795   8.9628  ?   ?    23.243   9.8120 0.000000 9.811972 
1 1 1  -22  -30   20 o   19.379   8.9324  -3.1042   9.2025   0.0000   0.0000  -3.1042   9.2025  ?   ?    19.379   8.9324 0.000000 8.932417 
1 1 1  -22  -30   21 o   31.537   15.099   9.4831   31.083   0.0000   0.0000   9.4831   31.083  ?   ?    31.537   15.099 0.000000 15.09928 
1 1 1  -22  -30   22 o   31.765   15.240   14.103   32.026   0.0000   0.0000   14.103   32.026  ?   ?    31.765   15.240 0.000000 15.23966 
1 1 1  -22  -29    1 o   60.630   10.335   44.433   13.850   0.0000   0.0000   44.433   13.850  ?   ?    60.630   10.335 0.000000 10.33521 
1 1 1  -22  -29    2 o   86.905   8.5335   89.122   16.782   0.0000   0.0000   89.122   16.782  ?   ?    86.905   8.5335 0.000000 8.533469 
1 1 1  -22  -29    3 f  151.244   9.9343  270.912   34.253   0.0000   0.0000  270.912   34.253  ?   ?   151.244   9.9343 0.000000 9.934303 
1 1 1  -22  -29    4 o  105.981   10.221  134.084   24.524   0.0000   0.0000  134.084   24.524  ?   ?   105.981   10.221 0.000000 10.22075 
1 1 1  -22  -29    5 o   40.725   12.342   20.234   12.516   0.0000   0.0000   20.234   12.516  ?   ?    40.725   12.342 0.000000 12.34163 
1 1 1  -22  -29    6 o  111.458   8.1326  146.437   20.637   0.0000   0.0000  146.437   20.637  ?   ?   111.458   8.1326 0.000000 8.132553 
1 1 1  -22  -29    7 o   43.231   12.936   23.219   13.814   0.0000   0.0000   23.219   13.814  ?   ?    43.231   12.936 0.000000 12.93567 
1 1 1  -22  -29    8 o   78.805   9.8906   75.166   17.476   0.0000   0.0000   75.166   17.476  ?   ?    78.805   9.8906 0.000000 9.890649 
1 1 1  -22  -29    9 o   63.965   10.802   50.609   15.276   0.0000   0.0000   50.609   15.276  ?   ?    63.965   10.802 0.000000 10.80178 
1 1 1  -22  -29   10 o   36.290   12.412   15.577   12.416   0.0000   0.0000   15.577   12.416  ?   ?    36.290   12.412 0.000000 12.41237 
1 1 1  -22  -29   11 o   65.063   20.944   63.964   35.481   0.0000   0.0000   63.964   35.481  ?   ?    65.063   20.944 0.000000 20.94371 
1 1 1  -22  -29   12 o   36.246   16.469  -4.8596   29.827   0.0000   0.0000  -4.8596   29.827  ?   ?    36.246   16.469 0.000000 16.46868 
1 1 1  -22  -29   13 o   64.842   11.782   54.812   16.869   0.0000   0.0000   54.812   16.869  ?   ?    64.842   11.782 0.000000 11.78209 
1 1 1  -22  -29   14 o   61.504   20.711   64.832   34.554   0.0000   0.0000   64.832   34.554  ?   ?    61.504   20.711 0.000000 20.71050 
1 1 1  -22  -29   15 o   71.894   10.787   67.497   17.230   0.0000   0.0000   67.497   17.230  ?   ?    71.894   10.787 0.000000 10.78683 
1 1 1  -22  -29   16 o   31.663   12.250   11.499   12.648   0.0000   0.0000   11.499   12.648  ?   ?    31.663   12.250 0.000000 12.24955 
1 1 1  -22  -29   17 o   28.030   11.747   6.0938   12.702   0.0000   0.0000   6.0938   12.702  ?   ?    28.030   11.747 0.000000 11.74749 
1 1 1  -22  -29   18 o   19.143   8.9977  -7.4850   10.085   0.0000   0.0000  -7.4850   10.085  ?   ?    19.143   8.9977 0.000000 8.997737 
1 1 1  -22  -29   19 o   21.329   9.7478  -2.9523   10.645   0.0000   0.0000  -2.9523   10.645  ?   ?    21.329   9.7478 0.000000 9.747829 
1 1 1  -22  -29   20 o   25.111   9.9509   6.9727   8.5157   0.0000   0.0000   6.9727   8.5157  ?   ?    25.111   9.9509 0.000000 9.950949 
1 1 1  -22  -29   21 o   27.727   11.162   9.7186   10.887   0.0000   0.0000   9.7186   10.887  ?   ?    27.727   11.162 0.000000 11.16231 
1 1 1  -22  -29   22 o   35.557   16.552   27.534   32.790   0.0000   0.0000   27.534   32.790  ?   ?    35.557   16.552 0.000000 16.55197 
1 1 1  -22  -28    1 o  296.319   9.1424  1027.16   62.030   0.0000   0.0000  1027.16   62.030  ?   ?   296.319   9.1424 0.000000 9.142403 
1 1 1  -22  -28    2 o  135.227   7.6638  213.292   23.661   0.0000   0.0000  213.292   23.661  ?   ?   135.227   7.6638 0.000000 7.663847 
1 1 1  -22  -28    3 o  134.066   7.5055  209.656   22.975   0.0000   0.0000  209.656   22.975  ?   ?   134.066   7.5055 0.000000 7.505510 
1 1 1  -22  -28    4 o  183.065   10.260  396.382   42.886   0.0000   0.0000  396.382   42.886  ?   ?   183.065   10.260 0.000000 10.26015 
1 1 1  -22  -28    5 o   78.211   11.354   74.083   19.763   0.0000   0.0000   74.083   19.763  ?   ?    78.211   11.354 0.000000 11.35403 
1 1 1  -22  -28    6 o   47.064   11.207   27.395   11.917   0.0000   0.0000   27.395   11.917  ?   ?    47.064   11.207 0.000000 11.20658 
1 1 1  -22  -28    7 o  160.816   7.6904  302.946   28.269   0.0000   0.0000  302.946   28.269  ?   ?   160.816   7.6904 0.000000 7.690410 
1 1 1  -22  -28    8 o   89.464   8.7890   95.117   17.793   0.0000   0.0000   95.117   17.793  ?   ?    89.464   8.7890 0.000000 8.789027 
1 1 1  -22  -28    9 o   72.399   10.418   63.809   16.794   0.0000   0.0000   63.809   16.794  ?   ?    72.399   10.418 0.000000 10.41838 
1 1 1  -22  -28   10 o   40.521   12.847   20.219   13.390   0.0000   0.0000   20.219   13.390  ?   ?    40.521   12.847 0.000000 12.84718 
1 1 1  -22  -28   11 o  102.570   8.3804  125.656   19.534   0.0000   0.0000  125.656   19.534  ?   ?   102.570   8.3804 0.000000 8.380408 
1 1 1  -22  -28   12 o  110.732   17.521  167.792   42.999   0.0000   0.0000  167.792   42.999  ?   ?   110.732   17.521 0.000000 17.52121 
1 1 1  -22  -28   13 o   32.674   15.345 -18.5963   29.230   0.0000   0.0000 -18.5963   29.230  ?   ?    32.674   15.345 0.000000 15.34515 
1 1 1  -22  -28   14 o   39.383   13.464   19.958   14.609   0.0000   0.0000   19.958   14.609  ?   ?    39.383   13.464 0.000000 13.46433 
1 1 1  -22  -28   15 o   32.208   12.670   10.391   13.714   0.0000   0.0000   10.391   13.714  ?   ?    32.208   12.670 0.000000 12.66992 
1 1 1  -22  -28   16 o   28.983   11.623   7.5834   11.757   0.0000   0.0000   7.5834   11.757  ?   ?    28.983   11.623 0.000000 11.62339 
1 1 1  -22  -28   17 o   73.325   12.035   73.232   19.528   0.0000   0.0000   73.232   19.528  ?   ?    73.325   12.035 0.000000 12.03461 
1 1 1  -22  -28   18 o   67.376   11.062   61.521   16.494   0.0000   0.0000   61.521   16.494  ?   ?    67.376   11.062 0.000000 11.06243 
1 1 1  -22  -28   19 o   66.203   11.046   60.424   16.174   0.0000   0.0000   60.424   16.174  ?   ?    66.203   11.046 0.000000 11.04585 
1 1 1  -22  -28   20 o   61.781   21.545   93.262   37.479   0.0000   0.0000   93.262   37.479  ?   ?    61.781   21.545 0.000000 21.54528 
1 1 1  -22  -28   21 o   38.131   17.123   27.298   31.153   0.0000   0.0000   27.298   31.153  ?   ?    38.131   17.123 0.000000 17.12295 
1 1 1  -22  -28   22 o   29.436   11.780   11.794   12.048   0.0000   0.0000   11.794   12.048  ?   ?    29.436   11.780 0.000000 11.77960 
1 1 1  -22  -28   23 o   43.631   19.007   60.133   35.662   0.0000   0.0000   60.133   35.662  ?   ?    43.631   19.007 0.000000 19.00729 
1 1 1  -22  -28   24 o   50.561   20.898   98.558   39.402   0.0000   0.0000   98.558   39.402  ?   ?    50.561   20.898 0.000000 20.89832 
1 1 1  -22  -27    1 o   41.783   15.846   16.030   20.884   0.0000   0.0000   16.030   20.884  ?   ?    41.783   15.846 0.000000 15.84599 
1 1 1  -22  -27    2 o   72.614   7.7554   61.907   12.710   0.0000   0.0000   61.907   12.710  ?   ?    72.614   7.7554 0.000000 7.755363 
1 1 1  -22  -27    3 o  148.206   7.3735  255.526   24.973   0.0000   0.0000  255.526   24.973  ?   ?   148.206   7.3735 0.000000 7.373499 
1 1 1  -22  -27    4 o  276.156   9.1252  892.805   57.690   0.0000   0.0000  892.805   57.690  ?   ?   276.156   9.1252 0.000000 9.125204 
1 1 1  -22  -27    5 o  111.295   10.140  146.840   25.587   0.0000   0.0000  146.840   25.587  ?   ?   111.295   10.140 0.000000 10.13980 
1 1 1  -22  -27    6 o  114.092   10.091  154.490   26.121   0.0000   0.0000  154.490   26.121  ?   ?   114.092   10.091 0.000000 10.09101 
1 1 1  -22  -27    7 o  141.036   7.8781  232.904   25.370   0.0000   0.0000  232.904   25.370  ?   ?   141.036   7.8781 0.000000 7.878104 
1 1 1  -22  -27    8 o  163.867   7.7286  314.307   28.951   0.0000   0.0000  314.307   28.951  ?   ?   163.867   7.7286 0.000000 7.728582 
1 1 1  -22  -27    9 o   28.192   11.813   2.4752   12.841   0.0000   0.0000   2.4752   12.841  ?   ?    28.192   11.813 0.000000 11.81312 
1 1 1  -22  -27   10 o   49.265   12.818   30.654   14.613   0.0000   0.0000   30.654   14.613  ?   ?    49.265   12.818 0.000000 12.81828 
1 1 1  -22  -27   11 o   37.101   12.824   15.837   13.264   0.0000   0.0000   15.837   13.264  ?   ?    37.101   12.824 0.000000 12.82403 
1 1 1  -22  -27   12 o  110.311   8.1344  144.742   20.426   0.0000   0.0000  144.742   20.426  ?   ?   110.311   8.1344 0.000000 8.134413 
1 1 1  -22  -27   13 o   62.916   18.995   56.678   29.689   0.0000   0.0000   56.678   29.689  ?   ?    62.916   18.995 0.000000 18.99527 
1 1 1  -22  -27   14 o   49.015   19.381   29.916   32.237   0.0000   0.0000   29.916   32.237  ?   ?    49.015   19.381 0.000000 19.38085 
1 1 1  -22  -27   15 o   52.463   12.964   36.938   15.500   0.0000   0.0000   36.938   15.500  ?   ?    52.463   12.964 0.000000 12.96395 
1 1 1  -22  -27   16 o   49.671   11.951   32.975   13.442   0.0000   0.0000   32.975   13.442  ?   ?    49.671   11.951 0.000000 11.95096 
1 1 1  -22  -27   17 o   39.298   13.309   20.990   14.269   0.0000   0.0000   20.990   14.269  ?   ?    39.298   13.309 0.000000 13.30867 
1 1 1  -22  -27   18 o   26.185   11.603   0.0002   13.814   0.0000   0.0000   0.0002   13.814  ?   ?    26.185   11.603 0.000000 11.60263 
1 1 1  -22  -27   19 o   48.496   19.539   44.649   33.385   0.0000   0.0000   44.649   33.385  ?   ?    48.496   19.539 0.000000 19.53862 
1 1 1  -22  -27   20 o   35.018   16.126   6.7050   29.899   0.0000   0.0000   6.7050   29.899  ?   ?    35.018   16.126 0.000000 16.12642 
1 1 1  -22  -27   21 o   22.135   10.159  -3.4148   11.727   0.0000   0.0000  -3.4148   11.727  ?   ?    22.135   10.159 0.000000 10.15905 
1 1 1  -22  -27   22 o   78.290   9.0616   82.419   15.963   0.0000   0.0000   82.419   15.963  ?   ?    78.290   9.0616 0.000000 9.061619 
1 1 1  -22  -27   23 o   62.529   10.593   56.492   14.643   0.0000   0.0000   56.492   14.643  ?   ?    62.529   10.593 0.000000 10.59314 
1 1 1  -22  -27   24 o   45.597   19.440   65.994   35.779   0.0000   0.0000   65.994   35.779  ?   ?    45.597   19.440 0.000000 19.44022 
1 1 1  -22  -27   25 o   29.706   14.440   2.2333   31.169   0.0000   0.0000   2.2333   31.169  ?   ?    29.706   14.440 0.000000 14.44035 
1 1 1  -22  -26    1 o   40.163   15.823   12.102   21.416   0.0000   0.0000   12.102   21.416  ?   ?    40.163   15.823 0.000000 15.82262 
1 1 1  -22  -26    2 o   73.559   14.369   66.564   23.362   0.0000   0.0000   66.564   23.362  ?   ?    73.559   14.369 0.000000 14.36923 
1 1 1  -22  -26    3 o   46.133   9.0465   25.634   9.2253   0.0000   0.0000   25.634   9.2253  ?   ?    46.133   9.0465 0.000000 9.046473 
1 1 1  -22  -26    4 o   66.023   7.8354   51.311   11.628   0.0000   0.0000   51.311   11.628  ?   ?    66.023   7.8354 0.000000 7.835448 
1 1 1  -22  -26    5 o   74.024   8.7397   64.744   14.545   0.0000   0.0000   64.744   14.545  ?   ?    74.024   8.7397 0.000000 8.739682 
1 1 1  -22  -26    6 o  192.840   10.220  438.272   45.018   0.0000   0.0000  438.272   45.018  ?   ?   192.840   10.220 0.000000 10.21986 
1 1 1  -22  -26    7 o  206.436   10.604  504.101   50.014   0.0000   0.0000  504.101   50.014  ?   ?   206.436   10.604 0.000000 10.60398 
1 1 1  -22  -26    8 o  173.024   8.0056  350.108   31.668   0.0000   0.0000  350.108   31.668  ?   ?   173.024   8.0056 0.000000 8.005570 
1 1 1  -22  -26    9 o  122.087   7.9147  174.805   22.032   0.0000   0.0000  174.805   22.032  ?   ?   122.087   7.9147 0.000000 7.914719 
1 1 1  -22  -26   10 o  113.501   8.4840  151.945   21.915   0.0000   0.0000  151.945   21.915  ?   ?   113.501   8.4840 0.000000 8.484017 
1 1 1  -22  -26   11 f   59.855   11.751   44.473   15.548   0.0000   0.0000   44.473   15.548  ?   ?    59.855   11.751 0.000000 11.75109 
1 1 1  -22  -26   12 o   99.073   8.7619  116.948   19.695   0.0000   0.0000  116.948   19.695  ?   ?    99.073   8.7619 0.000000 8.761946 
1 1 1  -22  -26   13 o   93.034   9.0045  103.950   18.965   0.0000   0.0000  103.950   18.965  ?   ?    93.034   9.0045 0.000000 9.004514 
1 1 1  -22  -26   14 f   37.770   16.890  -2.3641   29.968   0.0000   0.0000  -2.3641   29.968  ?   ?    37.770   16.890 0.000000 16.88971 
1 1 1  -22  -26   15 o   57.659   20.297   49.407   33.313   0.0000   0.0000   49.407   33.313  ?   ?    57.659   20.297 0.000000 20.29738 
1 1 1  -22  -26   16 o   47.033   13.372   29.874   15.097   0.0000   0.0000   29.874   15.097  ?   ?    47.033   13.372 0.000000 13.37161 
1 1 1  -22  -26   17 o  146.178   8.3194  260.843   27.764   0.0000   0.0000  260.843   27.764  ?   ?   146.178   8.3194 0.000000 8.319426 
1 1 1  -22  -26   18 f   28.616   12.076   4.8275   13.571   0.0000   0.0000   4.8275   13.571  ?   ?    28.616   12.076 0.000000 12.07646 
1 1 1  -22  -26   19 o   97.444   10.654  124.473   23.411   0.0000   0.0000  124.473   23.411  ?   ?    97.444   10.654 0.000000 10.65351 
1 1 1  -22  -26   21 o   47.306   12.833   33.481   14.266   0.0000   0.0000   33.481   14.266  ?   ?    47.306   12.833 0.000000 12.83252 
1 1 1  -22  -26   22 o   50.244   12.233   37.710   13.956   0.0000   0.0000   37.710   13.956  ?   ?    50.244   12.233 0.000000 12.23319 
1 1 1  -22  -26   23 o   24.830   10.505   4.9683   10.309   0.0000   0.0000   4.9683   10.309  ?   ?    24.830   10.505 0.000000 10.50463 
1 1 1  -22  -26   24 o   36.612   11.124   20.357   10.160   0.0000   0.0000   20.357   10.160  ?   ?    36.612   11.124 0.000000 11.12437 
1 1 1  -22  -26   25 o   20.239   10.280 -62.2419   25.132   0.0000   0.0000 -62.2419   25.132  ?   ?    20.239   10.280 0.000000 10.27971 
1 1 1  -22  -26   26 o   19.573   9.8441 -37.2197   19.853   0.0000   0.0000 -37.2197   19.853  ?   ?    19.573   9.8441 0.000000 9.844066 
1 1 1  -22  -25    1 o  172.410   12.420  351.405   48.758   0.0000   0.0000  351.405   48.758  ?   ?   172.410   12.420 0.000000 12.41953 
1 1 1  -22  -25    2 o  128.710   13.002  197.453   37.838   0.0000   0.0000  197.453   37.838  ?   ?   128.710   13.002 0.000000 13.00200 
1 1 1  -22  -25    3 o  163.708   12.494  317.917   46.536   0.0000   0.0000  317.917   46.536  ?   ?   163.708   12.494 0.000000 12.49423 
1 1 1  -22  -25    4 o   56.566   8.6667   38.039   10.881   0.0000   0.0000   38.039   10.881  ?   ?    56.566   8.6667 0.000000 8.666695 
1 1 1  -22  -25    5 o   94.237   7.4094  103.566   15.878   0.0000   0.0000  103.566   15.878  ?   ?    94.237   7.4094 0.000000 7.409352 
1 1 1  -22  -25    6 o  157.112   7.8444  287.419   28.164   0.0000   0.0000  287.419   28.164  ?   ?   157.112   7.8444 0.000000 7.844388 
1 1 1  -22  -25    7 o   31.495   12.739   5.6715   14.254   0.0000   0.0000   5.6715   14.254  ?   ?    31.495   12.739 0.000000 12.73930 
1 1 1  -22  -25    8 o  251.863   11.519  752.798   66.331   0.0000   0.0000  752.798   66.331  ?   ?   251.863   11.519 0.000000 11.51881 
1 1 1  -22  -25    9 o  138.937   7.7471  225.557   24.577   0.0000   0.0000  225.557   24.577  ?   ?   138.937   7.7471 0.000000 7.747125 
1 1 1  -22  -25   10 o  103.863   8.2127  126.848   19.395   0.0000   0.0000  126.848   19.395  ?   ?   103.863   8.2127 0.000000 8.212674 
1 1 1  -22  -25   11 o   85.801   9.4103   87.717   18.206   0.0000   0.0000   87.717   18.206  ?   ?    85.801   9.4103 0.000000 9.410329 
1 1 1  -22  -25   12 o   88.193   9.3255   92.907   18.569   0.0000   0.0000   92.907   18.569  ?   ?    88.193   9.3255 0.000000 9.325497 
1 1 1  -22  -25   13 o   79.332   9.7652   75.967   17.385   0.0000   0.0000   75.967   17.385  ?   ?    79.332   9.7652 0.000000 9.765158 
1 1 1  -22  -25   14 o   42.452   12.960   22.674   13.768   0.0000   0.0000   22.674   13.768  ?   ?    42.452   12.960 0.000000 12.96023 
1 1 1  -22  -25   15 o   84.583   19.699  102.733   37.481   0.0000   0.0000  102.733   37.481  ?   ?    84.583   19.699 0.000000 19.69858 
1 1 1  -22  -25   16 o   63.822   20.633   62.589   34.411   0.0000   0.0000   62.589   34.411  ?   ?    63.822   20.633 0.000000 20.63273 
1 1 1  -22  -25   17 o   43.445   13.476   25.261   14.814   0.0000   0.0000   25.261   14.814  ?   ?    43.445   13.476 0.000000 13.47633 
1 1 1  -22  -25   18 o  125.343   8.5278  192.715   24.358   0.0000   0.0000  192.715   24.358  ?   ?   125.343   8.5278 0.000000 8.527844 
1 1 1  -22  -25   20 o   70.952   12.125   68.871   19.014   0.0000   0.0000   68.871   19.014  ?   ?    70.952   12.125 0.000000 12.12526 
1 1 1  -22  -25   21 o   40.738   12.712   24.062   13.159   0.0000   0.0000   24.062   13.159  ?   ?    40.738   12.712 0.000000 12.71154 
1 1 1  -22  -25   22 o   25.802   11.226   2.9593   12.407   0.0000   0.0000   2.9593   12.407  ?   ?    25.802   11.226 0.000000 11.22602 
1 1 1  -22  -25   23 o   64.981   9.4466   56.835   13.660   0.0000   0.0000   56.835   13.660  ?   ?    64.981   9.4466 0.000000 9.446569 
1 1 1  -22  -25   24 o   29.545   10.821   12.002   9.5733   0.0000   0.0000   12.002   9.5733  ?   ?    29.545   10.821 0.000000 10.82062 
1 1 1  -22  -25   25 o   40.871   13.000   27.673   13.700   0.0000   0.0000   27.673   13.700  ?   ?    40.871   13.000 0.000000 12.99952 
1 1 1  -22  -25   26 o   55.069   20.165   87.234   33.245   0.0000   0.0000   87.234   33.245  ?   ?    55.069   20.165 0.000000 20.16507 
1 1 1  -22  -25   27 o   36.949   16.464   37.668   28.211   0.0000   0.0000   37.668   28.211  ?   ?    36.949   16.464 0.000000 16.46388 
1 1 1  -22  -24    1 o  194.622   7.7176  438.812   34.365   0.0000   0.0000  438.812   34.365  ?   ?   194.622   7.7176 0.000000 7.717639 
1 1 1  -22  -24    2 o  272.625   13.617  879.432   84.834   0.0000   0.0000  879.432   84.834  ?   ?   272.625   13.617 0.000000 13.61706 
1 1 1  -22  -24    3 o   60.996   17.010   46.121   24.676   0.0000   0.0000   46.121   24.676  ?   ?    60.996   17.010 0.000000 17.00963 
1 1 1  -22  -24    4 o  145.306   12.650  250.664   41.720   0.0000   0.0000  250.664   41.720  ?   ?   145.306   12.650 0.000000 12.65047 
1 1 1  -22  -24    5 o  132.891   7.3132  205.079   22.194   0.0000   0.0000  205.079   22.194  ?   ?   132.891   7.3132 0.000000 7.313232 
1 1 1  -22  -24    6 o  182.893   7.6856  388.585   32.152   0.0000   0.0000  388.585   32.152  ?   ?   182.893   7.6856 0.000000 7.685618 
1 1 1  -22  -24    7 o  224.210   8.3568  585.422   42.878   0.0000   0.0000  585.422   42.878  ?   ?   224.210   8.3568 0.000000 8.356764 
1 1 1  -22  -24    8 f  245.841   11.417  714.520   64.166   0.0000   0.0000  714.520   64.166  ?   ?   245.841   11.417 0.000000 11.41660 
1 1 1  -22  -24    9 o   93.773   10.600  104.741   22.388   0.0000   0.0000  104.741   22.388  ?   ?    93.773   10.600 0.000000 10.60042 
1 1 1  -22  -24   10 o   85.248   8.5784   85.729   16.537   0.0000   0.0000   85.729   16.537  ?   ?    85.248   8.5784 0.000000 8.578427 
1 1 1  -22  -24   11 o   26.489   10.654   4.1669   9.9086   0.0000   0.0000   4.1669   9.9086  ?   ?    26.489   10.654 0.000000 10.65422 
1 1 1  -22  -24   12 o  179.131   8.0300  375.967   32.891   0.0000   0.0000  375.967   32.891  ?   ?   179.131   8.0300 0.000000 8.030017 
1 1 1  -22  -24   13 o   73.864   9.7870   65.701   16.165   0.0000   0.0000   65.701   16.165  ?   ?    73.864   9.7870 0.000000 9.787039 
1 1 1  -22  -24   14 o   97.487   8.7636  113.211   19.376   0.0000   0.0000  113.211   19.376  ?   ?    97.487   8.7636 0.000000 8.763573 
1 1 1  -22  -24   15 f   19.135   9.1264 -13.6350   11.125   0.0000   0.0000 -13.6350   11.125  ?   ?    19.135   9.1264 0.000000 9.126371 
1 1 1  -22  -24   16 o   39.917   17.348   5.5578   29.555   0.0000   0.0000   5.5578   29.555  ?   ?    39.917   17.348 0.000000 17.34751 
1 1 1  -22  -24   17 o  104.195   18.210  154.469   41.915   0.0000   0.0000  154.469   41.915  ?   ?   104.195   18.210 0.000000 18.21031 
1 1 1  -22  -24   18 o   96.535   18.933  138.874   40.401   0.0000   0.0000  138.874   40.401  ?   ?    96.535   18.933 0.000000 18.93307 
1 1 1  -22  -24   19 o   25.577   11.185   0.1899   12.450   0.0000   0.0000   0.1899   12.450  ?   ?    25.577   11.185 0.000000 11.18472 
1 1 1  -22  -24   20 f   28.888   12.360   4.1305   14.557   0.0000   0.0000   4.1305   14.557  ?   ?    28.888   12.360 0.000000 12.36041 
1 1 1  -22  -24   21 o   47.895   13.844   33.731   16.055   0.0000   0.0000   33.731   16.055  ?   ?    47.895   13.844 0.000000 13.84425 
1 1 1  -22  -24   22 o   84.478   9.4819   92.961   18.046   0.0000   0.0000   92.961   18.046  ?   ?    84.478   9.4819 0.000000 9.481865 
1 1 1  -22  -24   23 o   28.030   11.725   7.0304   12.616   0.0000   0.0000   7.0304   12.616  ?   ?    28.030   11.725 0.000000 11.72485 
1 1 1  -22  -24   24 o   71.916   10.139   71.065   16.253   0.0000   0.0000   71.065   16.253  ?   ?    71.916   10.139 0.000000 10.13927 
1 1 1  -22  -24   25 o   37.312   12.918   22.226   13.461   0.0000   0.0000   22.226   13.461  ?   ?    37.312   12.918 0.000000 12.91777 
1 1 1  -22  -24   26 f   37.305   12.789   22.949   13.182   0.0000   0.0000   22.949   13.182  ?   ?    37.305   12.789 0.000000 12.78863 
1 1 1  -22  -24   27 o   42.712   17.731   50.347   28.537   0.0000   0.0000   50.347   28.537  ?   ?    42.712   17.731 0.000000 17.73140 
1 1 1  -22  -24   28 o   30.284   14.194   12.732   24.791   0.0000   0.0000   12.732   24.791  ?   ?    30.284   14.194 0.000000 14.19367 
1 1 1  -22  -23    1 o  145.180   12.336  248.236   40.669   0.0000   0.0000  248.236   40.669  ?   ?   145.180   12.336 0.000000 12.33624 
1 1 1  -22  -23    2 o  125.714   7.4211  183.206   21.292   0.0000   0.0000  183.206   21.292  ?   ?   125.714   7.4211 0.000000 7.421065 
1 1 1  -22  -23    3 o   75.265   15.953   69.792   26.669   0.0000   0.0000   69.792   26.669  ?   ?    75.265   15.953 0.000000 15.95276 
1 1 1  -22  -23    4 o   40.012   15.720   11.917   21.089   0.0000   0.0000   11.917   21.089  ?   ?    40.012   15.720 0.000000 15.72036 
1 1 1  -22  -23    5 o  161.038   12.555  306.993   45.985   0.0000   0.0000  306.993   45.985  ?   ?   161.038   12.555 0.000000 12.55540 
1 1 1  -22  -23    6 o  137.309   7.3135  218.815   22.938   0.0000   0.0000  218.815   22.938  ?   ?   137.309   7.3135 0.000000 7.313514 
1 1 1  -22  -23    7 o   91.137   7.3543   96.797   15.235   0.0000   0.0000   96.797   15.235  ?   ?    91.137   7.3543 0.000000 7.354300 
1 1 1  -22  -23    8 o  162.535   7.5697  306.960   28.128   0.0000   0.0000  306.960   28.128  ?   ?   162.535   7.5697 0.000000 7.569743 
1 1 1  -22  -23    9 o  209.926   10.726  519.088   51.449   0.0000   0.0000  519.088   51.449  ?   ?   209.926   10.726 0.000000 10.72639 
1 1 1  -22  -23   10 o  165.461   10.077  322.470   38.042   0.0000   0.0000  322.470   38.042  ?   ?   165.461   10.077 0.000000 10.07699 
1 1 1  -22  -23   11 o   50.410   10.851   31.099   12.169   0.0000   0.0000   31.099   12.169  ?   ?    50.410   10.851 0.000000 10.85148 
1 1 1  -22  -23   12 o   66.614   9.3494   53.043   13.885   0.0000   0.0000   53.043   13.885  ?   ?    66.614   9.3494 0.000000 9.349399 
1 1 1  -22  -23   13 f  254.923   8.9714  764.690   52.347   0.0000   0.0000  764.690   52.347  ?   ?   254.923   8.9714 0.000000 8.971412 
1 1 1  -22  -23   14 o  122.983   7.7881  177.833   21.844   0.0000   0.0000  177.833   21.844  ?   ?   122.983   7.7881 0.000000 7.788054 
1 1 1  -22  -23   15 o  132.856   8.1894  208.743   24.821   0.0000   0.0000  208.743   24.821  ?   ?   132.856   8.1894 0.000000 8.189391 
1 1 1  -22  -23   16 o  196.618   8.3359  459.202   37.488   0.0000   0.0000  459.202   37.488  ?   ?   196.618   8.3359 0.000000 8.335875 
1 1 1  -22  -23   17 o  120.194   16.757  195.026   44.918   0.0000   0.0000  195.026   44.918  ?   ?   120.194   16.757 0.000000 16.75674 
1 1 1  -22  -23   19 o   38.234   12.137   18.972   11.947   0.0000   0.0000   18.972   11.947  ?   ?    38.234   12.137 0.000000 12.13708 
1 1 1  -22  -23   20 o  103.899   8.9079  133.842   21.012   0.0000   0.0000  133.842   21.012  ?   ?   103.899   8.9079 0.000000 8.907881 
1 1 1  -22  -23   21 o   73.834   12.026   73.390   19.656   0.0000   0.0000   73.390   19.656  ?   ?    73.834   12.026 0.000000 12.02616 
1 1 1  -22  -23   22 o   37.916   13.499   20.072   14.769   0.0000   0.0000   20.072   14.769  ?   ?    37.916   13.499 0.000000 13.49887 
1 1 1  -22  -23   23 o   34.541   12.212   16.477   12.069   0.0000   0.0000   16.477   12.069  ?   ?    34.541   12.212 0.000000 12.21201 
1 1 1  -22  -23   24 o   36.471   11.995   19.460   11.605   0.0000   0.0000   19.460   11.605  ?   ?    36.471   11.995 0.000000 11.99484 
1 1 1  -22  -23   25 o   23.248   10.405   0.0353   11.399   0.0000   0.0000   0.0353   11.399  ?   ?    23.248   10.405 0.000000 10.40486 
1 1 1  -22  -23   26 o   27.469   11.418   7.9830   11.855   0.0000   0.0000   7.9830   11.855  ?   ?    27.469   11.418 0.000000 11.41824 
1 1 1  -22  -23   27 o   33.671   12.385   18.182   12.563   0.0000   0.0000   18.182   12.563  ?   ?    33.671   12.385 0.000000 12.38489 
1 1 1  -22  -23   28 f   29.293   13.578   7.9515   21.710   0.0000   0.0000   7.9515   21.710  ?   ?    29.293   13.578 0.000000 13.57833 
1 1 1  -22  -22    1 o  467.484   12.394  2553.18  132.704  2362.82  185.186  2754.12  190.262  444.879   18.196  481.300   17.272 -36.42139 25.08839 
1 1 1  -22  -22    2 o  211.396   8.3542  517.606   40.406  539.739   54.780  491.195   59.840  215.012   11.152  204.481   12.830 10.53014 16.99925 
1 1 1  -22  -22    3 o  267.353   13.392  841.305   81.818   0.0000   0.0000  841.305   81.818  ?   ?   267.353   13.392 0.000000 13.39215 
1 1 1  -22  -22    4 o   40.547   15.679   13.260   20.714   0.0000   0.0000   13.260   20.714  ?   ?    40.547   15.679 0.000000 15.67928 
1 1 1  -22  -22    6 o  170.303   7.5475  336.218   29.393   0.0000   0.0000  336.218   29.393  ?   ?   170.303   7.5475 0.000000 7.547488 
1 1 1  -22  -22    7 f   46.802   9.6196   26.418   9.9757   0.0000   0.0000   26.418   9.9757  ?   ?    46.802   9.6196 0.000000 9.619566 
1 1 1  -22  -22    8 o  134.054   7.6515  208.883   23.416   0.0000   0.0000  208.883   23.416  ?   ?   134.054   7.6515 0.000000 7.651534 
1 1 1  -22  -22    9 o  163.894   7.7306  312.192   28.963   0.0000   0.0000  312.192   28.963  ?   ?   163.894   7.7306 0.000000 7.730598 
1 1 1  -22  -22   10 o   95.941   10.729  109.336   23.193   0.0000   0.0000  109.336   23.193  ?   ?    95.941   10.729 0.000000 10.72853 
1 1 1  -22  -22   11 o   90.454   10.047   97.081   20.482   0.0000   0.0000   97.081   20.482  ?   ?    90.454   10.047 0.000000 10.04663 
1 1 1  -22  -22   12 o  238.280   8.6071  663.995   46.939   0.0000   0.0000  663.995   46.939  ?   ?   238.280   8.6071 0.000000 8.607137 
1 1 1  -22  -22   13 o   78.862   8.5392   73.524   15.192   0.0000   0.0000   73.524   15.192  ?   ?    78.862   8.5392 0.000000 8.539232 
1 1 1  -22  -22   14 o   88.919   9.1117   93.925   18.311   0.0000   0.0000   93.925   18.311  ?   ?    88.919   9.1117 0.000000 9.111714 
1 1 1  -22  -22   15 o  212.251   8.2400  530.005   40.017   0.0000   0.0000  530.005   40.017  ?   ?   212.251   8.2400 0.000000 8.239987 
1 1 1  -22  -22   16 o   93.476   18.616  117.733   38.489   0.0000   0.0000  117.733   38.489  ?   ?    93.476   18.616 0.000000 18.61581 
1 1 1  -22  -22   17 o   24.795   11.026  -3.1686   12.587   0.0000   0.0000  -3.1686   12.587  ?   ?    24.795   11.026 0.000000 11.02593 
1 1 1  -22  -22   18 f   54.348   20.002   41.115   32.776   0.0000   0.0000   41.115   32.776  ?   ?    54.348   20.002 0.000000 20.00212 
1 1 1  -22  -22   19 o   83.887   19.896  106.380   37.679   0.0000   0.0000  106.380   37.679  ?   ?    83.887   19.896 0.000000 19.89625 
1 1 1  -22  -22   20 o   75.493   10.233   72.060   17.255   0.0000   0.0000   72.060   17.255  ?   ?    75.493   10.233 0.000000 10.23338 
1 1 1  -22  -22   21 o   89.918   9.3161  101.394   18.926   0.0000   0.0000  101.394   18.926  ?   ?    89.918   9.3161 0.000000 9.316098 
1 1 1  -22  -22   22 o  103.224   9.4776  135.322   22.177   0.0000   0.0000  135.322   22.177  ?   ?   103.224   9.4776 0.000000 9.477577 
1 1 1  -22  -22   23 o   61.605   12.154   52.930   16.555   0.0000   0.0000   52.930   16.555  ?   ?    61.605   12.154 0.000000 12.15433 
1 1 1  -22  -22   24 o   71.595   9.5515   67.529   15.286   0.0000   0.0000   67.529   15.286  ?   ?    71.595   9.5515 0.000000 9.551488 
1 1 1  -22  -22   25 o   25.265   10.751   4.2663   10.907   0.0000   0.0000   4.2663   10.907  ?   ?    25.265   10.751 0.000000 10.75140 
1 1 1  -22  -22   26 o   24.081   10.558   2.1140   11.161   0.0000   0.0000   2.1140   11.161  ?   ?    24.081   10.558 0.000000 10.55849 
1 1 1  -22  -22   27 o   20.711   9.3532  -1.1853   9.4467   0.0000   0.0000  -1.1853   9.4467  ?   ?    20.711   9.3532 0.000000 9.353235 
1 1 1  -22  -22   28 o   32.153   14.574   14.506   23.190   0.0000   0.0000   14.506   23.190  ?   ?    32.153   14.574 0.000000 14.57427 
1 1 1  -22  -22   29 o   35.382   15.629   27.738   24.875   0.0000   0.0000   27.738   24.875  ?   ?    35.382   15.629 0.000000 15.62868 
1 1 1  -22  -21    1 o  228.601   8.3816  604.268   43.850  531.421   59.801  688.987   64.490  213.278   12.283  243.171   11.602 -29.89328 16.89622 
1 1 1  -22  -21    2 o   67.406   9.7445   53.693   14.621   52.196   18.294   56.342   24.327   65.841   12.579   67.827   15.920 -1.986176 20.28994 
1 1 1  -22  -21    3 o   75.910   9.2460   67.693   15.758   61.058   19.901   78.846   25.803   71.288   12.640   80.773   14.466 -9.485481 19.21032 
1 1 1  -22  -21    4 o  105.195   13.286  131.668   31.326   0.0000   0.0000  131.668   31.326  ?   ?   105.195   13.286 0.000000 13.28595 
1 1 1  -22  -21    5 o   54.010   16.826   34.780   23.066   0.0000   0.0000   34.780   23.066  ?   ?    54.010   16.826 0.000000 16.82563 
1 1 1  -22  -21    6 f   93.986   14.304  106.506   29.848   0.0000   0.0000  106.506   29.848  ?   ?    93.986   14.304 0.000000 14.30381 
1 1 1  -22  -21    7 o  132.352   7.4186  203.180   22.419   0.0000   0.0000  203.180   22.419  ?   ?   132.352   7.4186 0.000000 7.418622 
1 1 1  -22  -21    8 o   84.566   7.6982   83.468   14.760   0.0000   0.0000   83.468   14.760  ?   ?    84.566   7.6982 0.000000 7.698163 
1 1 1  -22  -21    9 o  202.892   10.722  482.957   49.694   0.0000   0.0000  482.957   49.694  ?   ?   202.892   10.722 0.000000 10.72216 
1 1 1  -22  -21   10 o  232.584   8.7309  630.109   46.469   0.0000   0.0000  630.109   46.469  ?   ?   232.584   8.7309 0.000000 8.730913 
1 1 1  -22  -21   11 o  166.131   9.8793  323.939   37.455   0.0000   0.0000  323.939   37.455  ?   ?   166.131   9.8793 0.000000 9.879310 
1 1 1  -22  -21   12 o  287.249   12.352  980.937   81.148   0.0000   0.0000  980.937   81.148  ?   ?   287.249   12.352 0.000000 12.35199 
1 1 1  -22  -21   13 o  137.614   7.8357  221.129   24.617   0.0000   0.0000  221.129   24.617  ?   ?   137.614   7.8357 0.000000 7.835708 
1 1 1  -22  -21   14 f   76.250   8.5598   68.808   14.704   0.0000   0.0000   68.808   14.704  ?   ?    76.250   8.5598 0.000000 8.559847 
1 1 1  -22  -21   15 o  216.876   14.220  576.715   70.308   0.0000   0.0000  576.715   70.308  ?   ?   216.876   14.220 0.000000 14.21998 
1 1 1  -22  -21   16 o   66.236   11.068   53.832   16.213   0.0000   0.0000   53.832   16.213  ?   ?    66.236   11.068 0.000000 11.06750 
1 1 1  -22  -21   17 o   93.699   8.8130  104.988   18.708   0.0000   0.0000  104.988   18.708  ?   ?    93.699   8.8130 0.000000 8.813039 
1 1 1  -22  -21   18 o  163.169   7.9731  316.433   29.733   0.0000   0.0000  316.433   29.733  ?   ?   163.169   7.9731 0.000000 7.973083 
1 1 1  -22  -21   19 o   44.030   18.272   17.923   30.290   0.0000   0.0000   17.923   30.290  ?   ?    44.030   18.272 0.000000 18.27219 
1 1 1  -22  -21   20 o   72.417   9.1309   64.707   14.822   0.0000   0.0000   64.707   14.822  ?   ?    72.417   9.1309 0.000000 9.130894 
1 1 1  -22  -21   21 o   81.624   9.6164   83.445   17.649   0.0000   0.0000   83.445   17.649  ?   ?    81.624   9.6164 0.000000 9.616367 
1 1 1  -22  -21   22 o   29.163   11.314   8.6375   10.813   0.0000   0.0000   8.6375   10.813  ?   ?    29.163   11.314 0.000000 11.31426 
1 1 1  -22  -21   23 o  113.561   9.4929  164.399   24.487   0.0000   0.0000  164.399   24.487  ?   ?   113.561   9.4929 0.000000 9.492883 
1 1 1  -22  -21   24 o   55.012   12.720   43.486   15.720   0.0000   0.0000   43.486   15.720  ?   ?    55.012   12.720 0.000000 12.71960 
1 1 1  -22  -21   25 f   41.200   11.846   24.624   11.784   0.0000   0.0000   24.624   11.784  ?   ?    41.200   11.846 0.000000 11.84605 
1 1 1  -22  -21   26 o   18.807   8.8953  -8.2184   10.143   0.0000   0.0000  -8.2184   10.143  ?   ?    18.807   8.8953 0.000000 8.895341 
1 1 1  -22  -21   27 o   47.422   12.259   34.227   13.424   0.0000   0.0000   34.227   13.424  ?   ?    47.422   12.259 0.000000 12.25888 
1 1 1  -22  -21   28 o   26.627   11.256   7.1326   11.822   0.0000   0.0000   7.1326   11.822  ?   ?    26.627   11.256 0.000000 11.25596 
1 1 1  -22  -21   29 o   26.974   12.810  -2.2735   21.444   0.0000   0.0000  -2.2735   21.444  ?   ?    26.974   12.810 0.000000 12.80966 
1 1 1  -22  -21   30 o   36.783   16.482   32.994   28.695   0.0000   0.0000   32.994   28.695  ?   ?    36.783   16.482 0.000000 16.48196 
1 1 1  -22  -20    1 o  138.213   7.7005  220.860   24.302  212.768   32.951  230.513   35.987  135.100   10.727  140.537   11.264 -5.437057 15.55496 
1 1 1  -22  -20    2 o  252.161   8.7093  735.282   50.270  713.948   69.240  759.062   73.102  247.411   12.246  255.019   12.543 -7.607986 17.52936 
1 1 1  -22  -20    3 o  250.404   8.6975  725.517   49.851  720.399   68.698  731.209   72.453  248.432   12.099  250.073   12.680 -1.641006 17.52583 
1 1 1  -22  -20    4 o  213.972   8.3409  529.893   40.836  540.188   55.517  517.756   60.276  215.186   11.294  210.223   12.565 4.963669 16.89440 
1 1 1  -22  -20    5 o  135.073   7.8755  211.470   24.280  212.627   31.769  209.846   37.650  134.903   10.352  133.453   12.450 1.450378 16.19173 
1 1 1  -22  -20    6 o  157.434   12.373  291.754   44.297   0.0000   0.0000  291.754   44.297  ?   ?   157.434   12.373 0.000000 12.37317 
1 1 1  -22  -20    7 o  267.699   13.535  845.597   82.794   0.0000   0.0000  845.597   82.794  ?   ?   267.699   13.535 0.000000 13.53525 
1 1 1  -22  -20    8 o  269.970   8.7780  846.422   54.254   0.0000   0.0000  846.422   54.254  ?   ?   269.970   8.7780 0.000000 8.777957 
1 1 1  -22  -20    9 o  169.163   7.6514  331.890   29.595   0.0000   0.0000  331.890   29.595  ?   ?   169.163   7.6514 0.000000 7.651387 
1 1 1  -22  -20   10 o  102.787   8.4879  123.453   19.822   0.0000   0.0000  123.453   19.822  ?   ?   102.787   8.4879 0.000000 8.487922 
1 1 1  -22  -20   11 o  226.072   8.5141  594.825   44.046   0.0000   0.0000  594.825   44.046  ?   ?   226.072   8.5141 0.000000 8.514053 
1 1 1  -22  -20   12 o  164.782   9.8754  318.701   37.134   0.0000   0.0000  318.701   37.134  ?   ?   164.782   9.8754 0.000000 9.875438 
1 1 1  -22  -20   13 o   76.874   11.757   71.355   20.062   0.0000   0.0000   71.355   20.062  ?   ?    76.874   11.757 0.000000 11.75715 
1 1 1  -22  -20   14 o  126.411   7.8778  186.724   22.716   0.0000   0.0000  186.724   22.716  ?   ?   126.411   7.8778 0.000000 7.877832 
1 1 1  -22  -20   15 o  174.478   10.120  360.467   40.303   0.0000   0.0000  360.467   40.303  ?   ?   174.478   10.120 0.000000 10.11960 
1 1 1  -22  -20   16 o   37.781   13.071   16.077   13.781   0.0000   0.0000   16.077   13.781  ?   ?    37.781   13.071 0.000000 13.07099 
1 1 1  -22  -20   17 o   40.299   12.814   19.767   13.312   0.0000   0.0000   19.767   13.312  ?   ?    40.299   12.814 0.000000 12.81374 
1 1 1  -22  -20   18 o   73.137   9.3995   64.808   15.396   0.0000   0.0000   64.808   15.396  ?   ?    73.137   9.3995 0.000000 9.399506 
1 1 1  -22  -20   19 o   95.323   8.6441  109.437   18.684   0.0000   0.0000  109.437   18.684  ?   ?    95.323   8.6441 0.000000 8.644148 
1 1 1  -22  -20   20 o  114.671   16.830  181.208   42.926   0.0000   0.0000  181.208   42.926  ?   ?   114.671   16.830 0.000000 16.83001 
1 1 1  -22  -20   21 o   83.304   8.5646   84.940   16.123   0.0000   0.0000   84.940   16.123  ?   ?    83.304   8.5646 0.000000 8.564629 
1 1 1  -22  -20   22 o   96.308   8.3104  113.816   18.168   0.0000   0.0000  113.816   18.168  ?   ?    96.308   8.3104 0.000000 8.310353 
1 1 1  -22  -20   23 o   26.908   10.998   5.5143   10.755   0.0000   0.0000   5.5143   10.755  ?   ?    26.908   10.998 0.000000 10.99796 
1 1 1  -22  -20   24 o   88.559   10.357  102.753   20.629   0.0000   0.0000  102.753   20.629  ?   ?    88.559   10.357 0.000000 10.35654 
1 1 1  -22  -20   25 o   55.247   10.798   41.662   13.185   0.0000   0.0000   41.662   13.185  ?   ?    55.247   10.798 0.000000 10.79778 
1 1 1  -22  -20   26 o   34.568   10.996   16.764   9.8029   0.0000   0.0000   16.764   9.8029  ?   ?    34.568   10.996 0.000000 10.99636 
1 1 1  -22  -20   27 o   41.747   12.464   26.444   12.836   0.0000   0.0000   26.444   12.836  ?   ?    41.747   12.464 0.000000 12.46416 
1 1 1  -22  -20   28 o   27.735   11.446   8.4630   11.795   0.0000   0.0000   8.4630   11.795  ?   ?    27.735   11.446 0.000000 11.44594 
1 1 1  -22  -20   29 o   22.786   9.9206   2.7478   9.7025   0.0000   0.0000   2.7478   9.7025  ?   ?    22.786   9.9206 0.000000 9.920588 
1 1 1  -22  -20   30 o   35.659   15.620   25.528   24.375   0.0000   0.0000   25.528   24.375  ?   ?    35.659   15.620 0.000000 15.62029 
1 1 1  -22  -19    1 o  262.631   8.7557  796.655   52.641  699.890   72.758  902.952   76.257  245.010   13.000  278.723   11.962 -33.71329 17.66664 
1 1 1  -22  -19    2 o  217.338   8.2750  545.570   41.154  569.478   56.711  518.975   59.813  221.362   11.212  210.960   12.423 10.40224 16.73429 
1 1 1  -22  -19    3 o  110.900   7.8690  142.525   19.876  136.597   26.777  149.799   29.661  107.997   10.967  113.006   11.615 -5.008057 15.97456 
1 1 1  -22  -19    4 o  153.366   7.8993  272.101   27.679  292.757   37.021  245.919   41.680  158.614   10.236  144.712   12.692 13.90219 16.30557 
1 1 1  -22  -19    5 o  168.474   7.8860  328.376   30.373  329.691   41.332  326.834   44.782  168.141   10.780  167.137   11.763 1.004288 15.95514 
1 1 1  -22  -19    6 o  151.682   7.8677  266.450   27.264  272.827   36.858  258.746   40.516  152.865   10.583  148.458   12.007 4.406662 16.00556 
1 1 1  -22  -19    7 o  358.977   15.436  1527.15  126.727   0.0000   0.0000  1527.15  126.727  ?   ?   358.977   15.436 0.000000 15.43550 
1 1 1  -22  -19    8 o  171.320   12.457  345.680   48.591   0.0000   0.0000  345.680   48.591  ?   ?   171.320   12.457 0.000000 12.45734 
1 1 1  -22  -19    9 o   70.448   7.7019   58.075   12.236   0.0000   0.0000   58.075   12.236  ?   ?    70.448   7.7019 0.000000 7.701941 
1 1 1  -22  -19   10 o  285.983   9.0904  951.190   59.521   0.0000   0.0000  951.190   59.521  ?   ?   285.983   9.0904 0.000000 9.090406 
1 1 1  -22  -19   11 o  133.948   7.8113  208.554   23.882   0.0000   0.0000  208.554   23.882  ?   ?   133.948   7.8113 0.000000 7.811343 
1 1 1  -22  -19   12 f   93.074   8.2054  101.327   17.329   0.0000   0.0000  101.327   17.329  ?   ?    93.074   8.2054 0.000000 8.205411 
1 1 1  -22  -19   13 f  224.893   10.861  595.524   55.830   0.0000   0.0000  595.524   55.830  ?   ?   224.893   10.861 0.000000 10.86128 
1 1 1  -22  -19   15 o   60.390   10.724   44.218   14.303   0.0000   0.0000   44.218   14.303  ?   ?    60.390   10.724 0.000000 10.72411 
1 1 1  -22  -19   16 o   59.113   10.692   42.583   13.956   0.0000   0.0000   42.583   13.956  ?   ?    59.113   10.692 0.000000 10.69183 
1 1 1  -22  -19   17 o   44.767   12.775   24.981   13.755   0.0000   0.0000   24.981   13.755  ?   ?    44.767   12.775 0.000000 12.77522 
1 1 1  -22  -19   18 o  161.053   8.0986  306.359   29.805   0.0000   0.0000  306.359   29.805  ?   ?   161.053   8.0986 0.000000 8.098620 
1 1 1  -22  -19   19 o  156.064   8.0540  289.259   28.717   0.0000   0.0000  289.259   28.717  ?   ?   156.064   8.0540 0.000000 8.054024 
1 1 1  -22  -19   20 o   83.510   8.3701   84.096   15.808   0.0000   0.0000   84.096   15.808  ?   ?    83.510   8.3701 0.000000 8.370147 
1 1 1  -22  -19   22 o   21.202   9.6141  -4.1847   10.103   0.0000   0.0000  -4.1847   10.103  ?   ?    21.202   9.6141 0.000000 9.614103 
1 1 1  -22  -19   23 o   31.779   11.685   11.760   11.181   0.0000   0.0000   11.760   11.181  ?   ?    31.779   11.685 0.000000 11.68465 
1 1 1  -22  -19   24 o   36.133   11.171   17.481   10.189   0.0000   0.0000   17.481   10.189  ?   ?    36.133   11.171 0.000000 11.17082 
1 1 1  -22  -19   25 o   84.693   10.483   94.890   19.920   0.0000   0.0000   94.890   19.920  ?   ?    84.693   10.483 0.000000 10.48343 
1 1 1  -22  -19   26 o   62.039   9.2437   50.362   12.746   0.0000   0.0000   50.362   12.746  ?   ?    62.039   9.2437 0.000000 9.243670 
1 1 1  -22  -19   27 o   29.512   11.367   10.597   10.855   0.0000   0.0000   10.597   10.855  ?   ?    29.512   11.367 0.000000 11.36674 
1 1 1  -22  -19   28 f   43.511   11.484   27.865   11.620   0.0000   0.0000   27.865   11.620  ?   ?    43.511   11.484 0.000000 11.48375 
1 1 1  -22  -19   29 o   21.980   9.9830  -1.2417   10.947   0.0000   0.0000  -1.2417   10.947  ?   ?    21.980   9.9830 0.000000 9.983016 
1 1 1  -22  -19   30 o   52.219   12.151   42.772   14.272   0.0000   0.0000   42.772   14.272  ?   ?    52.219   12.151 0.000000 12.15133 
1 1 1  -22  -18    1 o  418.191   11.359  2026.08  108.798  1914.68  152.520  2141.49  155.243  404.146   16.497  427.807   15.857 -23.66086 22.88206 
1 1 1  -22  -18    2 o  375.785   10.588  1634.89   91.118  1544.60  127.408  1729.41  130.364  363.274   15.333  384.690   14.810 -21.41617 21.31795 
1 1 1  -22  -18    3 o  211.812   8.1690  518.028   39.592  499.358   54.473  538.933   57.643  207.208   11.513  215.228   11.727 -8.020050 16.43402 
1 1 1  -22  -18    4 o  127.755   7.7631  188.837   22.628  179.842   30.574  199.732   33.649  124.105   10.856  130.730   11.340 -6.625931 15.69841 
1 1 1  -22  -18    5 o  117.500   7.9166  159.997   21.200  151.896   28.199  170.527   32.150  113.902   10.934  120.549   11.784 -6.647339 16.07506 
1 1 1  -22  -18    6 o  287.603   9.2815  958.354   61.114  988.003   84.521  925.868   88.471  290.671   12.715  280.879   13.782 9.792511 18.75137 
1 1 1  -22  -18    7 o  160.056   7.8944  296.609   28.877  300.459   39.202  292.041   42.698  160.423   10.721  157.820   11.889 2.602966 16.00919 
1 1 1  -22  -18    8 o  103.918   13.596  128.808   31.613   0.0000   0.0000  128.808   31.613  ?   ?   103.918   13.596 0.000000 13.59610 
1 1 1  -22  -18    9 o  128.756   12.885  196.333   37.521   0.0000   0.0000  196.333   37.521  ?   ?   128.756   12.885 0.000000 12.88481 
1 1 1  -22  -18   10 o   34.144   10.357   13.674   8.8123   0.0000   0.0000   13.674   8.8123  ?   ?    34.144   10.357 0.000000 10.35744 
1 1 1  -22  -18   11 o   70.887   7.9911   58.910   12.760   0.0000   0.0000   58.910   12.760  ?   ?    70.887   7.9911 0.000000 7.991058 
1 1 1  -22  -18   12 o   75.592   9.2482   67.431   15.693   0.0000   0.0000   67.431   15.693  ?   ?    75.592   9.2482 0.000000 9.248188 
1 1 1  -22  -18   14 o   59.980   13.092   44.295   17.495   0.0000   0.0000   44.295   17.495  ?   ?    59.980   13.092 0.000000 13.09200 
1 1 1  -22  -18   15 o  232.038   11.089  636.361   58.814   0.0000   0.0000  636.361   58.814  ?   ?   232.038   11.089 0.000000 11.08873 
1 1 1  -22  -18   16 o  129.621   7.9033  196.576   23.373   0.0000   0.0000  196.576   23.373  ?   ?   129.621   7.9033 0.000000 7.903301 
1 1 1  -22  -18   17 o  113.092   8.0002  150.293   20.607   0.0000   0.0000  150.293   20.607  ?   ?   113.092   8.0002 0.000000 8.000165 
1 1 1  -22  -18   18 o   44.988   12.594   25.362   13.500   0.0000   0.0000   25.362   13.500  ?   ?    44.988   12.594 0.000000 12.59395 
1 1 1  -22  -18   19 o   78.853   8.8400   74.666   15.705   0.0000   0.0000   74.666   15.705  ?   ?    78.853   8.8400 0.000000 8.839953 
1 1 1  -22  -18   20 o   86.340   8.4333   89.575   16.480   0.0000   0.0000   89.575   16.480  ?   ?    86.340   8.4333 0.000000 8.433295 
1 1 1  -22  -18   21 o  101.597   15.247  137.941   34.417   0.0000   0.0000  137.941   34.417  ?   ?   101.597   15.247 0.000000 15.24749 
1 1 1  -22  -18   22 o   72.504   17.180   75.992   28.114   0.0000   0.0000   75.992   28.114  ?   ?    72.504   17.180 0.000000 17.17953 
1 1 1  -22  -18   23 o  100.174   8.1200  122.462   18.487   0.0000   0.0000  122.462   18.487  ?   ?   100.174   8.1200 0.000000 8.120009 
1 1 1  -22  -18   24 o   44.736   11.765   27.177   12.224   0.0000   0.0000   27.177   12.224  ?   ?    44.736   11.765 0.000000 11.76524 
1 1 1  -22  -18   25 o   26.936   10.873   6.3277   10.359   0.0000   0.0000   6.3277   10.359  ?   ?    26.936   10.873 0.000000 10.87251 
1 1 1  -22  -18   26 o   23.844   10.547   0.0002   11.365   0.0000   0.0000   0.0002   11.365  ?   ?    23.844   10.547 0.000000 10.54667 
1 1 1  -22  -18   27 o   91.490   8.5690  107.158   17.763   0.0000   0.0000  107.158   17.763  ?   ?    91.490   8.5690 0.000000 8.568957 
1 1 1  -22  -18   28 o   46.862   12.009   32.321   12.958   0.0000   0.0000   32.321   12.958  ?   ?    46.862   12.009 0.000000 12.00852 
1 1 1  -22  -18   29 o   66.891   10.219   62.330   15.174   0.0000   0.0000   62.330   15.174  ?   ?    66.891   10.219 0.000000 10.21920 
1 1 1  -22  -18   30 o   19.410   9.1342  -6.3663   10.450   0.0000   0.0000  -6.3663   10.450  ?   ?    19.410   9.1342 0.000000 9.134180 
1 1 1  -22  -18   31 o   29.291   11.122   12.049   10.295   0.0000   0.0000   12.049   10.295  ?   ?    29.291   11.122 0.000000 11.12158 
1 1 1  -22  -17    1 o  355.249   10.247  1458.51   83.365  1419.31  116.726  1499.31  119.102  348.960   14.624  358.720   14.513 -9.760162 20.60296 
1 1 1  -22  -17    2 o  174.396   7.7461  350.867   30.891  336.066   42.260  367.851   45.268  170.131   10.893  177.972   11.151 -7.841171 15.58850 
1 1 1  -22  -17    3 o   48.566   15.009   27.499   18.396   0.0000   0.0000   27.499   18.396  ?   ?    48.566   15.009 0.000000 15.00949 
1 1 1  -22  -17    4 o  274.080   8.9497  867.908   56.157  795.608   77.758  946.728   81.189  261.241   13.025  285.229   12.447 -23.98892 18.01568 
1 1 1  -22  -17    5 o  182.007   7.9525  382.691   33.101  396.877   45.333  366.491   48.446  184.767   10.749  177.220   11.995 7.547104 16.10679 
1 1 1  -22  -17    6 o   93.058   8.1994  100.713   17.313   89.207   23.057  115.587   26.215   86.812   11.898   99.042   11.776 -12.23003 16.74072 
1 1 1  -22  -17    7 o  283.969   9.2542  934.190   60.163  967.148   83.033  897.763   87.293  287.639   12.623  276.578   13.811 11.06082 18.71091 
1 1 1  -22  -17    8 o  242.692   8.7282  682.327   48.481  675.439   66.280  690.253   71.099  240.310   12.070  242.625   12.828 -2.314865 17.61394 
1 1 1  -22  -17    9 o  173.109   12.317  352.083   48.559   0.0000   0.0000  352.083   48.559  ?   ?   173.109   12.317 0.000000 12.31678 
1 1 1  -22  -17   10 o   64.493   16.808   51.407   25.098   0.0000   0.0000   51.407   25.098  ?   ?    64.493   16.808 0.000000 16.80774 
1 1 1  -22  -17   11 o  203.477   7.8558  479.739   36.575   0.0000   0.0000  479.739   36.575  ?   ?   203.477   7.8558 0.000000 7.855814 
1 1 1  -22  -17   12 o  226.912   13.089  608.583   67.795   0.0000   0.0000  608.583   67.795  ?   ?   226.912   13.089 0.000000 13.08851 
1 1 1  -22  -17   13 f   82.184   9.2247   79.535   17.080   0.0000   0.0000   79.535   17.080  ?   ?    82.184   9.2247 0.000000 9.224743 
1 1 1  -22  -17   14 o  143.293   7.9674  239.036   26.069   0.0000   0.0000  239.036   26.069  ?   ?   143.293   7.9674 0.000000 7.967350 
1 1 1  -22  -17   15 o  161.386   10.100  306.287   37.179   0.0000   0.0000  306.287   37.179  ?   ?   161.386   10.100 0.000000 10.09987 
1 1 1  -22  -17   16 o  228.830   10.928  619.307   57.163   0.0000   0.0000  619.307   57.163  ?   ?   228.830   10.928 0.000000 10.92844 
1 1 1  -22  -17   17 o   89.953   8.2631   95.322   16.849   0.0000   0.0000   95.322   16.849  ?   ?    89.953   8.2631 0.000000 8.263144 
1 1 1  -22  -17   18 o   35.308   11.912   14.250   11.430   0.0000   0.0000   14.250   11.430  ?   ?    35.308   11.912 0.000000 11.91175 
1 1 1  -22  -17   19 o   90.824   8.4337   98.114   17.359   0.0000   0.0000   98.114   17.359  ?   ?    90.824   8.4337 0.000000 8.433661 
1 1 1  -22  -17   20 o  130.151   7.9066  201.007   23.479   0.0000   0.0000  201.007   23.479  ?   ?   130.151   7.9066 0.000000 7.906593 
1 1 1  -22  -17   21 o   96.994   8.1669  112.820   17.991   0.0000   0.0000  112.820   17.991  ?   ?    96.994   8.1669 0.000000 8.166865 
1 1 1  -22  -17   22 o   49.837   17.263   34.464   24.040   0.0000   0.0000   34.464   24.040  ?   ?    49.837   17.263 0.000000 17.26283 
1 1 1  -22  -17   23 o   51.184   17.234   38.265   23.926   0.0000   0.0000   38.265   23.926  ?   ?    51.184   17.234 0.000000 17.23386 
1 1 1  -22  -17   24 o   94.428   8.2083  109.448   17.592   0.0000   0.0000  109.448   17.592  ?   ?    94.428   8.2083 0.000000 8.208301 
1 1 1  -22  -17   25 o   35.650   11.867   16.862   11.349   0.0000   0.0000   16.862   11.349  ?   ?    35.650   11.867 0.000000 11.86704 
1 1 1  -22  -17   26 f   24.177   10.570   0.8435   11.111   0.0000   0.0000   0.8435   11.111  ?   ?    24.177   10.570 0.000000 10.56953 
1 1 1  -22  -17   27 o   22.122   9.5498   1.2810   8.8365   0.0000   0.0000   1.2810   8.8365  ?   ?    22.122   9.5498 0.000000 9.549809 
1 1 1  -22  -17   28 o   27.701   11.026   8.1606   10.500   0.0000   0.0000   8.1606   10.500  ?   ?    27.701   11.026 0.000000 11.02633 
1 1 1  -22  -17   29 o   37.035   12.409   20.829   12.406   0.0000   0.0000   20.829   12.406  ?   ?    37.035   12.409 0.000000 12.40909 
1 1 1  -22  -17   30 o   26.070   10.625   7.2444   10.004   0.0000   0.0000   7.2444   10.004  ?   ?    26.070   10.625 0.000000 10.62528 
1 1 1  -22  -17   31 o   38.424   12.418   23.577   12.465   0.0000   0.0000   23.577   12.465  ?   ?    38.424   12.418 0.000000 12.41774 
1 1 1  -22  -16    1 o  328.663   13.804  1255.50  103.776  1255.50  103.776   0.0000   0.0000  328.663   13.804  ?   ?  0.000000 13.80432 
1 1 1  -22  -16    2 o  227.354   8.3060  596.097   43.218  530.104   59.865  667.927   62.456  213.598   12.278  240.058   11.381 -26.45950 16.74143 
1 1 1  -22  -16    3 o  152.135   11.369  269.278   39.363   0.0000   0.0000  269.278   39.363  ?   ?   152.135   11.369 0.000000 11.36883 
1 1 1  -22  -16    4 o  248.323   8.5784  711.788   48.761  645.649   67.395  784.439   70.635  235.548   12.526  259.883   11.888 -24.33482 17.26907 
1 1 1  -22  -16    5 o   48.832   9.7866   28.522   10.574   16.068   13.644   47.251   16.731   38.488   13.014   62.792   12.061 -24.30346 17.74362 
1 1 1  -22  -16    6 o  269.670   8.9792  840.851   55.432  876.460   76.826  802.180   80.060  274.312   12.248  262.004   13.374 12.30807 18.13456 
1 1 1  -22  -16    7 f  323.119   9.7787  1209.71   72.351  1138.95  100.504  1285.83  104.238  311.712   14.101  331.417   13.750 -19.70526 19.69519 
1 1 1  -22  -16    8 o  159.190   7.8713  293.220   28.636  289.390   38.926  297.736   42.277  157.484   10.848  159.538   11.640 -2.054459 15.91128 
1 1 1  -22  -16    9 o  127.866   8.0848  189.652   23.577  157.583   31.044  233.358   36.242  115.673   11.876  141.146   11.295 -25.47333 16.38924 
1 1 1  -22  -16   10 o  151.110   12.398  268.760   42.569   0.0000   0.0000  268.760   42.569  ?   ?   151.110   12.398 0.000000 12.39751 
1 1 1  -22  -16   11 o   72.007   14.995   63.454   23.947   0.0000   0.0000   63.454   23.947  ?   ?    72.007   14.995 0.000000 14.99491 
1 1 1  -22  -16   12 o  192.409   10.149  432.151   44.606   0.0000   0.0000  432.151   44.606  ?   ?   192.409   10.149 0.000000 10.14861 
1 1 1  -22  -16   13 f   82.242   7.9655   79.054   14.830   0.0000   0.0000   79.054   14.830  ?   ?    82.242   7.9655 0.000000 7.965467 
1 1 1  -22  -16   14 o  112.875   7.7974  148.348   20.053   0.0000   0.0000  148.348   20.053  ?   ?   112.875   7.7974 0.000000 7.797443 
1 1 1  -22  -16   15 o  137.140   10.007  221.058   31.243   0.0000   0.0000  221.058   31.243  ?   ?   137.140   10.007 0.000000 10.00674 
1 1 1  -22  -16   16 o  162.897   10.105  312.273   37.548   0.0000   0.0000  312.273   37.548  ?   ?   162.897   10.105 0.000000 10.10453 
1 1 1  -22  -16   17 o  154.822   7.8364  279.909   27.722   0.0000   0.0000  279.909   27.722  ?   ?   154.822   7.8364 0.000000 7.836356 
1 1 1  -22  -16   18 o  181.269   7.8987  384.703   32.744   0.0000   0.0000  384.703   32.744  ?   ?   181.269   7.8987 0.000000 7.898733 
1 1 1  -22  -16   19 o   62.818   10.122   48.027   14.081   0.0000   0.0000   48.027   14.081  ?   ?    62.818   10.122 0.000000 10.12181 
1 1 1  -22  -16   20 o   96.958   8.3379  111.970   18.353   0.0000   0.0000  111.970   18.353  ?   ?    96.958   8.3379 0.000000 8.337911 
1 1 1  -22  -16   21 o   89.562   8.3631   96.203   16.972   0.0000   0.0000   96.203   16.972  ?   ?    89.562   8.3631 0.000000 8.363078 
1 1 1  -22  -16   22 o   85.923   8.3720   89.206   16.282   0.0000   0.0000   89.206   16.282  ?   ?    85.923   8.3720 0.000000 8.371977 
1 1 1  -22  -16   23 o   46.593   17.205   29.130   24.283   0.0000   0.0000   29.130   24.283  ?   ?    46.593   17.205 0.000000 17.20459 
1 1 1  -22  -16   24 f   37.289   15.694   11.533   22.819   0.0000   0.0000   11.533   22.819  ?   ?    37.289   15.694 0.000000 15.69390 
1 1 1  -22  -16   25 o   12.736   6.3994 -23.5797   8.2906   0.0000   0.0000 -23.5797   8.2906  ?   ?    12.736   6.3994 0.000000 6.399419 
1 1 1  -22  -16   26 o   67.401   9.5054   58.425   14.280   0.0000   0.0000   58.425   14.280  ?   ?    67.401   9.5054 0.000000 9.505446 
1 1 1  -22  -16   27 o   75.392   10.761   75.955   18.072   0.0000   0.0000   75.955   18.072  ?   ?    75.392   10.761 0.000000 10.76141 
1 1 1  -22  -16   28 o   50.422   11.499   35.684   12.997   0.0000   0.0000   35.684   12.997  ?   ?    50.422   11.499 0.000000 11.49931 
1 1 1  -22  -16   29 o   61.179   10.787   52.042   14.576   0.0000   0.0000   52.042   14.576  ?   ?    61.179   10.787 0.000000 10.78662 
1 1 1  -22  -16   30 o   20.374   9.4456  -4.6419   10.512   0.0000   0.0000  -4.6419   10.512  ?   ?    20.374   9.4456 0.000000 9.445624 
1 1 1  -22  -16   31 o   25.446   12.243 -12.6127   21.011   0.0000   0.0000 -12.6127   21.011  ?   ?    25.446   12.243 0.000000 12.24326 
1 1 1  -22  -15    1 o  151.613   10.442  266.402   36.071  266.402   36.071   0.0000   0.0000  151.613   10.442  ?   ?  0.000000 10.44192 
1 1 1  -22  -15    2 o   67.707   11.259   54.353   16.863   54.353   16.863   0.0000   0.0000   67.707   11.259  ?   ?  0.000000 11.25931 
1 1 1  -22  -15    3 o  342.147   10.009  1352.16   78.424  1231.26  109.843  1477.88  112.006  325.003   14.782  356.525   13.730 -31.52216 20.17438 
1 1 1  -22  -15    4 o  169.811   7.7568  332.667   30.116  302.059   41.155  367.952   44.187  161.214   11.206  178.072   10.876 -16.85825 15.61593 
1 1 1  -22  -15    5 f  225.513   8.3023  586.892   42.847  573.986   59.165  601.127   62.135  222.289   11.651  227.417   11.960 -5.128128 16.69726 
1 1 1  -22  -15    6 o   60.816   9.2320   43.655   12.467   35.979   15.642   57.026   20.644   54.571   12.736   68.834   13.565 -14.26268 18.60741 
1 1 1  -22  -15    7 o   75.255   8.8389   66.280   14.958   55.243   19.883   80.673   22.705   67.728   13.281   82.411   12.403 -14.68216 18.17159 
1 1 1  -22  -15    8 o  280.914   13.280  923.194   85.276   0.0000   0.0000  923.194   85.276  ?   ?   280.914   13.280 0.000000 13.27968 
1 1 1  -22  -15    9 o  176.395   7.9806  359.986   32.188  333.306   43.932  390.909   47.296  168.894   11.414  182.989   11.330 -14.09560 16.08230 
1 1 1  -22  -15   10 o  104.447   12.545  129.204   29.437   0.0000   0.0000  129.204   29.437  ?   ?   104.447   12.545 0.000000 12.54478 
1 1 1  -22  -15   12 o  146.646   12.121  253.284   40.385   0.0000   0.0000  253.284   40.385  ?   ?   146.646   12.121 0.000000 12.12129 
1 1 1  -22  -15   13 o   48.660   9.1209   28.354   9.8006   0.0000   0.0000   28.354   9.8006  ?   ?    48.660   9.1209 0.000000 9.120914 
1 1 1  -22  -15   14 o  177.315   7.6405  364.634   30.984   0.0000   0.0000  364.634   30.984  ?   ?   177.315   7.6405 0.000000 7.640461 
1 1 1  -22  -15   15 o  213.212   8.2131  528.529   40.069   0.0000   0.0000  528.529   40.069  ?   ?   213.212   8.2131 0.000000 8.213120 
1 1 1  -22  -15   16 o  229.319   11.106  619.640   58.212   0.0000   0.0000  619.640   58.212  ?   ?   229.319   11.106 0.000000 11.10626 
1 1 1  -22  -15   17 o  213.923   10.719  540.575   52.401   0.0000   0.0000  540.575   52.401  ?   ?   213.923   10.719 0.000000 10.71932 
1 1 1  -22  -15   18 o  100.492   7.9291  118.534   18.118   0.0000   0.0000  118.534   18.118  ?   ?   100.492   7.9291 0.000000 7.929078 
1 1 1  -22  -15   19 o  100.165   7.7716  118.075   17.706   0.0000   0.0000  118.075   17.706  ?   ?   100.165   7.7716 0.000000 7.771621 
1 1 1  -22  -15   20 o   91.279   8.3533   99.075   17.286   0.0000   0.0000   99.075   17.286  ?   ?    91.279   8.3533 0.000000 8.353322 
1 1 1  -22  -15   21 o  132.863   7.7339  209.147   23.454   0.0000   0.0000  209.147   23.454  ?   ?   132.863   7.7339 0.000000 7.733921 
1 1 1  -22  -15   22 o   35.887   11.667   15.807   10.994   0.0000   0.0000   15.807   10.994  ?   ?    35.887   11.667 0.000000 11.66690 
1 1 1  -22  -15   23 o   52.620   10.574   35.222   12.312   0.0000   0.0000   35.222   12.312  ?   ?    52.620   10.574 0.000000 10.57383 
1 1 1  -22  -15   24 o  103.373   15.741  148.665   36.127   0.0000   0.0000  148.665   36.127  ?   ?   103.373   15.741 0.000000 15.74106 
1 1 1  -22  -15   25 o   74.890   18.193   87.002   30.922   0.0000   0.0000   87.002   30.922  ?   ?    74.890   18.193 0.000000 18.19333 
1 1 1  -22  -15   26 o   34.804   11.663   15.912   10.959   0.0000   0.0000   15.912   10.959  ?   ?    34.804   11.663 0.000000 11.66296 
1 1 1  -22  -15   27 o   92.036   8.5032  106.538   17.738   0.0000   0.0000  106.538   17.738  ?   ?    92.036   8.5032 0.000000 8.503217 
1 1 1  -22  -15   28 o   71.178   10.971   68.356   17.327   0.0000   0.0000   68.356   17.327  ?   ?    71.178   10.971 0.000000 10.97059 
1 1 1  -22  -15   29 o   79.062   10.562   84.901   18.664   0.0000   0.0000   84.901   18.664  ?   ?    79.062   10.562 0.000000 10.56194 
1 1 1  -22  -15   30 o   33.830   15.086   11.994   23.735   0.0000   0.0000   11.994   23.735  ?   ?    33.830   15.086 0.000000 15.08612 
1 1 1  -22  -15   31 o   23.598   10.649  -0.4472   12.220   0.0000   0.0000  -0.4472   12.220  ?   ?    23.598   10.649 0.000000 10.64913 
1 1 1  -22  -14    1 o  112.531   10.286  147.174   26.242  147.174   26.242   0.0000   0.0000  112.531   10.286  ?   ?  0.000000 10.28589 
1 1 1  -22  -14    2 f   49.451   12.148   29.389   13.671   29.389   13.671   0.0000   0.0000   49.451   12.148  ?   ?  0.000000 12.14837 
1 1 1  -22  -14    3 o  281.294   12.691  918.040   81.631  918.040   81.631   0.0000   0.0000  281.294   12.691  ?   ?  0.000000 12.69149 
1 1 1  -22  -14    4 o   19.444   8.5443  -1.9835   7.3448 -15.4263   9.2451   21.020   12.094   16.420   7.9544   42.093   11.968 -25.67265 14.37035 
1 1 1  -22  -14    5 o  220.898   8.2206  562.865   41.556  558.057   57.844  567.994   59.741  219.279   11.548  221.161   11.826 -1.882263 16.52907 
1 1 1  -22  -14    6 o  176.131   7.8095  358.013   31.454  369.017   43.022  345.377   46.103  178.326   10.571  172.248   11.746 6.077332 15.80249 
1 1 1  -22  -14    7 o  152.256   10.454  269.528   36.266  269.528   36.266   0.0000   0.0000  152.256   10.454  ?   ?  0.000000 10.45372 
1 1 1  -22  -14    8 o  147.377   7.8167  251.139   26.315  238.681   35.861  265.673   38.735  143.046   11.020  150.902   11.279 -7.855789 15.76897 
1 1 1  -22  -14    9 o  290.077   9.2966  974.455   61.741  983.690   85.945  964.608   88.753  290.059   12.958  286.973   13.529 3.086029 18.73339 
1 1 1  -22  -14   10 o   47.324   13.804   26.769   15.896   26.769   15.896   0.0000   0.0000   47.324   13.804  ?   ?  0.000000 13.80370 
1 1 1  -22  -14   11 o  177.437   11.995  369.005   48.506   0.0000   0.0000  369.005   48.506  ?   ?   177.437   11.995 0.000000 11.99532 
1 1 1  -22  -14   12 o   67.100   15.279   55.238   22.974   0.0000   0.0000   55.238   22.974  ?   ?    67.100   15.279 0.000000 15.27891 
1 1 1  -22  -14   13 o  112.688   12.973  150.920   32.901   0.0000   0.0000  150.920   32.901  ?   ?   112.688   12.973 0.000000 12.97254 
1 1 1  -22  -14   14 o   73.889   8.3196   64.042   13.848   0.0000   0.0000   64.042   13.848  ?   ?    73.889   8.3196 0.000000 8.319581 
1 1 1  -22  -14   15 o   27.974   10.145   7.5998   8.3854   0.0000   0.0000   7.5998   8.3854  ?   ?    27.974   10.145 0.000000 10.14492 
1 1 1  -22  -14   16 o   77.761   8.2298   70.974   14.448   0.0000   0.0000   70.974   14.448  ?   ?    77.761   8.2298 0.000000 8.229840 
1 1 1  -22  -14   17 o  211.648   10.693  528.027   51.715   0.0000   0.0000  528.027   51.715  ?   ?   211.648   10.693 0.000000 10.69334 
1 1 1  -22  -14   18 o  141.550   9.4459  236.072   30.476   0.0000   0.0000  236.072   30.476  ?   ?   141.550   9.4459 0.000000 9.445928 
1 1 1  -22  -14   19 o  181.286   7.9611  385.053   33.005   0.0000   0.0000  385.053   33.005  ?   ?   181.286   7.9611 0.000000 7.961120 
1 1 1  -22  -14   20 o  134.372   7.4810  212.111   22.953   0.0000   0.0000  212.111   22.953  ?   ?   134.372   7.4810 0.000000 7.480957 
1 1 1  -22  -14   21 o   66.846   9.5414   54.341   14.207   0.0000   0.0000   54.341   14.207  ?   ?    66.846   9.5414 0.000000 9.541372 
1 1 1  -22  -14   22 o   43.689   11.561   24.350   11.757   0.0000   0.0000   24.350   11.757  ?   ?    43.689   11.561 0.000000 11.56090 
1 1 1  -22  -14   23 o  120.479   7.7078  173.502   21.177   0.0000   0.0000  173.502   21.177  ?   ?   120.479   7.7078 0.000000 7.707790 
1 1 1  -22  -14   24 o   57.856   9.8488   42.098   12.595   0.0000   0.0000   42.098   12.595  ?   ?    57.856   9.8488 0.000000 9.848820 
1 1 1  -22  -14   25 o   62.072   18.221   59.876   27.620   0.0000   0.0000   59.876   27.620  ?   ?    62.072   18.221 0.000000 18.22075 
1 1 1  -22  -14   26 o   64.257   18.340   66.736   28.347   0.0000   0.0000   66.736   28.347  ?   ?    64.257   18.340 0.000000 18.34020 
1 1 1  -22  -14   27 o   20.256   9.3084  -5.0149   9.8885   0.0000   0.0000  -5.0149   9.8885  ?   ?    20.256   9.3084 0.000000 9.308433 
1 1 1  -22  -14   28 o   50.465   12.469   36.099   14.340   0.0000   0.0000   36.099   14.340  ?   ?    50.465   12.469 0.000000 12.46892 
1 1 1  -22  -14   29 o   40.419   12.887   24.101   13.457   0.0000   0.0000   24.101   13.457  ?   ?    40.419   12.887 0.000000 12.88688 
1 1 1  -22  -14   31 o   61.342   10.701   52.724   14.501   0.0000   0.0000   52.724   14.501  ?   ?    61.342   10.701 0.000000 10.70128 
1 1 1  -22  -13    1 o  143.609   7.4351  237.672   24.394  219.868   33.826  256.966   35.213  137.683   10.803  148.974   10.376 -11.29057 14.97886 
1 1 1  -22  -13    2 o  273.573   12.542  866.940   78.449  866.940   78.449   0.0000   0.0000  273.573   12.542  ?   ?  0.000000 12.54206 
1 1 1  -22  -13    3 o  134.956   10.333  211.281   31.725  211.281   31.725   0.0000   0.0000  134.956   10.333  ?   ?  0.000000 10.33319 
1 1 1  -22  -13    4 o  115.908   10.304  156.231   27.095  156.231   27.095   0.0000   0.0000  115.908   10.304  ?   ?  0.000000 10.30438 
1 1 1  -22  -13    5 o  175.507   7.7161  355.190   30.969  366.084   43.030  343.484   44.606  177.716   10.610  171.977   11.378 5.738358 15.55762 
1 1 1  -22  -13    6 o   94.169   7.6742  102.759   16.423  116.289   22.099   86.067   24.546   99.902   9.7742   85.187   12.979 14.71556 16.24737 
1 1 1  -22  -13    7 o  133.027   7.6311  204.477   23.174  185.768   31.181  227.564   34.638  126.235   10.881  139.806   10.893 -13.57040 15.39667 
1 1 1  -22  -13    8 o  321.107   9.7227  1193.18   71.489  1149.95   99.720  1238.87  102.539  313.683   13.902  325.667   13.766 -11.98364 19.56415 
1 1 1  -22  -13    9 o  270.219   12.680  852.268   78.330  852.268   78.330   0.0000   0.0000  270.219   12.680  ?   ?  0.000000 12.68022 
1 1 1  -22  -13   10 o  202.173   8.2105  472.736   37.974  460.668   52.235  486.264   55.303  198.712   11.516  204.065   11.873 -5.352081 16.54046 
1 1 1  -22  -13   11 o  156.538   7.9420  283.688   28.407  288.319   38.778  278.324   41.732  157.150   10.830  154.098   11.906 3.052994 16.09462 
1 1 1  -22  -13   12 o  214.024   12.416  537.090   60.656   0.0000   0.0000  537.090   60.656  ?   ?   214.024   12.416 0.000000 12.41591 
1 1 1  -22  -13   13 o   84.245   14.031   85.581   26.145   0.0000   0.0000   85.581   26.145  ?   ?    84.245   14.031 0.000000 14.03113 
1 1 1  -22  -13   14 o  131.760   12.320  205.161   36.782   0.0000   0.0000  205.161   36.782  ?   ?   131.760   12.320 0.000000 12.32019 
1 1 1  -22  -13   15 o   70.414   8.1552   58.202   12.921   0.0000   0.0000   58.202   12.921  ?   ?    70.414   8.1552 0.000000 8.155183 
1 1 1  -22  -13   16 o  118.144   7.4179  162.227   19.989   0.0000   0.0000  162.227   19.989  ?   ?   118.144   7.4179 0.000000 7.417942 
1 1 1  -22  -13   17 o   73.564   8.9292   63.946   14.750   0.0000   0.0000   63.946   14.750  ?   ?    73.564   8.9292 0.000000 8.929204 
1 1 1  -22  -13   18 o   70.335   10.255   59.290   16.049   0.0000   0.0000   59.290   16.049  ?   ?    70.335   10.255 0.000000 10.25528 
1 1 1  -22  -13   19 o   64.166   11.460   50.339   16.238   0.0000   0.0000   50.339   16.238  ?   ?    64.166   11.460 0.000000 11.45959 
1 1 1  -22  -13   20 o   56.918   9.8212   39.408   12.352   0.0000   0.0000   39.408   12.352  ?   ?    56.918   9.8212 0.000000 9.821239 
1 1 1  -22  -13   21 o   77.717   8.5224   72.219   14.935   0.0000   0.0000   72.219   14.935  ?   ?    77.717   8.5224 0.000000 8.522392 
1 1 1  -22  -13   22 o   42.480   11.515   22.872   11.492   0.0000   0.0000   22.872   11.492  ?   ?    42.480   11.515 0.000000 11.51494 
1 1 1  -22  -13   23 o  143.054   7.8027  244.018   25.492   0.0000   0.0000  244.018   25.492  ?   ?   143.054   7.8027 0.000000 7.802708 
1 1 1  -22  -13   24 o   88.523   9.8518   97.005   19.654   0.0000   0.0000   97.005   19.654  ?   ?    88.523   9.8518 0.000000 9.851835 
1 1 1  -22  -13   25 o   51.237   10.485   33.810   11.900   0.0000   0.0000   33.810   11.900  ?   ?    51.237   10.485 0.000000 10.48526 
1 1 1  -22  -13   26 o   48.484   18.225   35.738   27.486   0.0000   0.0000   35.738   27.486  ?   ?    48.484   18.225 0.000000 18.22495 
1 1 1  -22  -13   27 o   55.134   9.7147   39.279   11.830   0.0000   0.0000   39.279   11.830  ?   ?    55.134   9.7147 0.000000 9.714650 
1 1 1  -22  -13   28 o   47.249   11.115   30.326   11.837   0.0000   0.0000   30.326   11.837  ?   ?    47.249   11.115 0.000000 11.11547 
1 1 1  -22  -13   30 o   68.634   10.998   65.073   16.720   0.0000   0.0000   65.073   16.720  ?   ?    68.634   10.998 0.000000 10.99787 
1 1 1  -22  -13   31 o   61.479   12.577   55.962   17.128   0.0000   0.0000   55.962   17.128  ?   ?    61.479   12.577 0.000000 12.57709 
1 1 1  -22  -12    1 o  260.710   8.6703  782.653   51.747  773.594   72.660  791.977   73.715  258.600   12.292  261.656   12.324 -3.055145 17.40577 
1 1 1  -22  -12    2 o  141.130   7.3889  229.552   23.822  218.942   32.831  241.350   34.619  137.432   10.500  144.326   10.536 -6.894379 14.87495 
1 1 1  -22  -12    3 o  288.867   12.895  967.071   85.175  967.071   85.175   0.0000   0.0000  288.867   12.895  ?   ?  0.000000 12.89462 
1 1 1  -22  -12    4 o   69.126   11.164   56.550   17.088   56.550   17.088   0.0000   0.0000   69.126   11.164  ?   ?  0.000000 11.16389 
1 1 1  -22  -12    5 o   39.618   12.280   18.090   12.304   18.090   12.304   0.0000   0.0000   39.618   12.280  ?   ?  0.000000 12.28006 
1 1 1  -22  -12    6 o   35.933   12.938   12.587   13.608   0.0000   0.0000   12.587   13.608  ?   ?    35.933   12.938 0.000000 12.93805 
1 1 1  -22  -12    7 o  110.680   7.5289  141.672   18.989  138.415   25.971  145.413   27.835  108.929   10.532  111.582   11.026 -2.653595 15.24740 
1 1 1  -22  -12    8 o  212.142   11.393  523.065   55.204  523.065   55.204   0.0000   0.0000  212.142   11.393  ?   ?  0.000000 11.39304 
1 1 1  -22  -12    9 o  271.218   8.9849  850.488   55.787  792.791   77.350  913.036   80.536  260.618   12.987  279.879   12.584 -19.26093 18.08424 
1 1 1  -22  -12   10 o   91.903   8.2861   98.274   17.270  114.883   23.344   78.194   25.668   99.026   10.440   80.585   14.424 18.44047 17.80589 
1 1 1  -22  -12   11 o  118.079   11.921  163.930   31.828   0.0000   0.0000  163.930   31.828  ?   ?   118.079   11.921 0.000000 11.92128 
1 1 1  -22  -12   12 o  239.334   8.7133  663.477   47.727  661.106   65.891  666.094   69.224  237.751   12.130  238.415   12.711 -0.6646729 17.57008 
1 1 1  -22  -12   13 o  209.951   12.387  516.974   59.352   0.0000   0.0000  516.974   59.352  ?   ?   209.951   12.387 0.000000 12.38671 
1 1 1  -22  -12   14 o  169.559   12.131  338.023   46.843   0.0000   0.0000  338.023   46.843  ?   ?   169.559   12.131 0.000000 12.13109 
1 1 1  -22  -12   15 o   43.646   15.440   20.133   19.295   0.0000   0.0000   20.133   19.295  ?   ?    43.646   15.440 0.000000 15.43995 
1 1 1  -22  -12   16 o  196.646   7.8148  448.649   35.159   0.0000   0.0000  448.649   35.159  ?   ?   196.646   7.8148 0.000000 7.814781 
1 1 1  -22  -12   17 o  192.349   8.0126  430.171   35.254   0.0000   0.0000  430.171   35.254  ?   ?   192.349   8.0126 0.000000 8.012566 
1 1 1  -22  -12   18 o  205.993   8.0970  494.491   38.162   0.0000   0.0000  494.491   38.162  ?   ?   205.993   8.0970 0.000000 8.096963 
1 1 1  -22  -12   19 o  198.775   10.447  467.820   47.437   0.0000   0.0000  467.820   47.437  ?   ?   198.775   10.447 0.000000 10.44693 
1 1 1  -22  -12   20 o   59.842   11.680   44.238   15.448   0.0000   0.0000   44.238   15.448  ?   ?    59.842   11.680 0.000000 11.68012 
1 1 1  -22  -12   21 o   57.691   9.5802   40.529   12.226   0.0000   0.0000   40.529   12.226  ?   ?    57.691   9.5802 0.000000 9.580215 
1 1 1  -22  -12   22 o   85.577   8.1354   87.367   15.768   0.0000   0.0000   87.367   15.768  ?   ?    85.577   8.1354 0.000000 8.135434 
1 1 1  -22  -12   23 o   53.649   10.319   36.013   12.231   0.0000   0.0000   36.013   12.231  ?   ?    53.649   10.319 0.000000 10.31924 
1 1 1  -22  -12   24 o   53.046   9.7852   35.233   11.461   0.0000   0.0000   35.233   11.461  ?   ?    53.046   9.7852 0.000000 9.785211 
1 1 1  -22  -12   25 o   93.150   8.0469  105.228   17.015   0.0000   0.0000  105.228   17.015  ?   ?    93.150   8.0469 0.000000 8.046874 
1 1 1  -22  -12   26 o   53.138   10.647   36.688   12.518   0.0000   0.0000   36.688   12.518  ?   ?    53.138   10.647 0.000000 10.64713 
1 1 1  -22  -12   27 o   59.294   18.225   57.190   27.167   0.0000   0.0000   57.190   27.167  ?   ?    59.294   18.225 0.000000 18.22466 
1 1 1  -22  -12   28 o   84.976   17.754  113.944   33.468   0.0000   0.0000  113.944   33.468  ?   ?    84.976   17.754 0.000000 17.75351 
1 1 1  -22  -12   29 o   59.026   10.147   46.040   13.235   0.0000   0.0000   46.040   13.235  ?   ?    59.026   10.147 0.000000 10.14652 
1 1 1  -22  -12   30 o   47.233   11.126   31.232   11.848   0.0000   0.0000   31.232   11.848  ?   ?    47.233   11.126 0.000000 11.12645 
1 1 1  -22  -12   31 o   62.948   12.443   57.765   17.319   0.0000   0.0000   57.765   17.319  ?   ?    62.948   12.443 0.000000 12.44318 
1 1 1  -22  -11    1 o  158.285   7.4913  288.514   27.106  307.273   37.875  268.819   38.809  163.050   10.184  152.325   11.192 10.72456 15.13163 
1 1 1  -22  -11    2 o  357.812   10.237  1475.96   83.888  1418.47  118.115  1534.47  119.162  349.683   14.768  363.854   14.314 -14.17090 20.56622 
1 1 1  -22  -11    3 o  165.085   10.620  315.476   39.979  315.476   39.979   0.0000   0.0000  165.085   10.620  ?   ?  0.000000 10.62039 
1 1 1  -22  -11    4 o  194.648   11.076  438.667   49.219  438.667   49.219   0.0000   0.0000  194.648   11.076  ?   ?  0.000000 11.07604 
1 1 1  -22  -11    5 o  203.716   11.242  480.779   52.296  480.779   52.296   0.0000   0.0000  203.716   11.242  ?   ?  0.000000 11.24172 
1 1 1  -22  -11    6 o  195.317   11.128  442.258   49.622  442.258   49.622   0.0000   0.0000  195.317   11.128  ?   ?  0.000000 11.12850 
1 1 1  -22  -11    8 o  283.174   9.1361  926.313   59.230  897.623   82.857  956.295   84.702  277.629   13.055  286.622   12.924 -8.992981 18.37042 
1 1 1  -22  -11    9 o  334.368   9.9700  1293.99   76.337  1257.49  106.793  1332.13  109.159  327.972   14.238  337.629   14.135 -9.656982 20.06237 
1 1 1  -22  -11   10 o   62.405   13.708   47.176   19.073   0.0000   0.0000   47.176   19.073  ?   ?    62.405   13.708 0.000000 13.70769 
1 1 1  -22  -11   11 o  171.387   7.9764  339.695   31.253  328.088   42.963  352.742   45.547  167.694   11.241  173.838   11.494 -6.144623 16.07656 
1 1 1  -22  -11   12 o  234.542   8.6099  636.779   46.215  582.003   63.866  696.991   66.959  222.980   12.545  244.288   11.993 -21.30754 17.35531 
1 1 1  -22  -11   13 o  224.564   8.5775  584.103   44.076  597.659   60.832  569.121   63.949  226.127   11.776  220.293   12.717 5.833511 17.33165 
1 1 1  -22  -11   14 f  134.065   12.088  211.665   36.753   0.0000   0.0000  211.665   36.753  ?   ?   134.065   12.088 0.000000 12.08833 
1 1 1  -22  -11   15 o   31.282   13.317   0.6017   16.747   0.0000   0.0000   0.6017   16.747  ?   ?    31.282   13.317 0.000000 13.31717 
1 1 1  -22  -11   16 o  143.317   7.4433  238.217   24.371   0.0000   0.0000  238.217   24.371  ?   ?   143.317   7.4433 0.000000 7.443326 
1 1 1  -22  -11   17 o  145.972   7.4558  247.381   24.867   0.0000   0.0000  247.381   24.867  ?   ?   145.972   7.4558 0.000000 7.455806 
1 1 1  -22  -11   18 o  114.273   9.8208  153.885   25.478   0.0000   0.0000  153.885   25.478  ?   ?   114.273   9.8208 0.000000 9.820819 
1 1 1  -22  -11   19 f   24.722   10.281   1.9592   9.6179   0.0000   0.0000   1.9592   9.6179  ?   ?    24.722   10.281 0.000000 10.28108 
1 1 1  -22  -11   20 o  100.060   9.6764  119.187   21.919   0.0000   0.0000  119.187   21.919  ?   ?   100.060   9.6764 0.000000 9.676371 
1 1 1  -22  -11   21 o   75.413   10.362   69.021   17.441   0.0000   0.0000   69.021   17.441  ?   ?    75.413   10.362 0.000000 10.36194 
1 1 1  -22  -11   22 o   47.579   10.542   28.243   11.195   0.0000   0.0000   28.243   11.195  ?   ?    47.579   10.542 0.000000 10.54150 
1 1 1  -22  -11   23 o   91.529   8.4722  100.572   17.575   0.0000   0.0000  100.572   17.575  ?   ?    91.529   8.4722 0.000000 8.472195 
1 1 1  -22  -11   24 o   28.635   10.845   7.9615   9.7739   0.0000   0.0000   7.9615   9.7739  ?   ?    28.635   10.845 0.000000 10.84489 
1 1 1  -22  -11   25 o   28.168   10.792   7.6134   9.7489   0.0000   0.0000   7.6134   9.7489  ?   ?    28.168   10.792 0.000000 10.79165 
1 1 1  -22  -11   26 f   20.935   9.3279  -2.1733   9.0543   0.0000   0.0000  -2.1733   9.0543  ?   ?    20.935   9.3279 0.000000 9.327950 
1 1 1  -22  -11   27 o   62.508   19.983   66.535   32.341   0.0000   0.0000   66.535   32.341  ?   ?    62.508   19.983 0.000000 19.98292 
1 1 1  -22  -11   29 o   81.978   8.6483   84.786   16.008   0.0000   0.0000   84.786   16.008  ?   ?    81.978   8.6483 0.000000 8.648251 
1 1 1  -22  -11   30 o   61.800   9.8678   50.587   13.510   0.0000   0.0000   50.587   13.510  ?   ?    61.800   9.8678 0.000000 9.867842 
1 1 1  -22  -11   31 o   39.023   12.739   22.606   13.099   0.0000   0.0000   22.606   13.099  ?   ?    39.023   12.739 0.000000 12.73859 
1 1 1  -22  -10    1 o  191.092   7.7826  420.282   34.022  417.371   47.815  423.267   48.420  190.036   11.023  191.369   11.084 -1.333145 15.63229 
1 1 1  -22  -10    2 o  223.020   8.1697  572.565   41.698  538.951   58.560  607.137   59.389  215.842   11.881  229.218   11.337 -13.37581 16.42209 
1 1 1  -22  -10    3 o  230.805   8.2839  613.431   43.760  562.204   61.339  666.526   62.447  220.341   12.191  240.121   11.377 -19.77979 16.67496 
1 1 1  -22  -10    4 o  181.450   10.871  381.104   45.013  381.104   45.013   0.0000   0.0000  181.450   10.871  ?   ?  0.000000 10.87132 
1 1 1  -22  -10    5 o  374.492   15.025  1631.10  128.725  1631.10  128.725   0.0000   0.0000  374.492   15.025  ?   ?  0.000000 15.02459 
1 1 1  -22  -10    6 o  108.477   10.407  137.020   25.562  137.020   25.562   0.0000   0.0000  108.477   10.407  ?   ?  0.000000 10.40677 
1 1 1  -22  -10    7 o  224.785   8.2990  582.692   42.692  550.620   59.668  616.331   61.108  217.778   11.998  230.536   11.600 -12.75777 16.68875 
1 1 1  -22  -10    8 o   92.685   7.6937   99.587   16.200   88.207   22.104  112.794   23.812   86.566   11.417   98.192   10.754 -11.62576 15.68391 
1 1 1  -22  -10    9 f  291.655   13.390  991.850   89.287   0.0000   0.0000  991.850   89.287  ?   ?   291.655   13.390 0.000000 13.39002 
1 1 1  -22  -10   10 o  247.523   8.6640  708.061   49.086  663.948   68.442  754.784   70.438  238.600   12.557  254.591   12.104 -15.99062 17.44060 
1 1 1  -22  -10   11 o  127.139   7.6471  187.046   22.185  188.342   30.585  185.607   32.229  127.033   10.599  125.952   11.281 1.081375 15.47915 
1 1 1  -22  -10   12 o  140.383   7.7985  228.095   24.998  225.913   34.709  230.447   36.034  139.052   10.978  140.372   11.293 -1.319687 15.74930 
1 1 1  -22  -10   13 o  130.866   7.9888  198.496   23.852  173.849   32.457  227.436   35.171  121.621   11.789  139.432   11.095 -17.81160 16.18856 
1 1 1  -22  -10   14 f  276.706   13.532  900.282   85.581   0.0000   0.0000  900.282   85.581  ?   ?   276.706   13.532 0.000000 13.53247 
1 1 1  -22  -10   15 o  191.585   12.281  431.382   53.653   0.0000   0.0000  431.382   53.653  ?   ?   191.585   12.281 0.000000 12.28067 
1 1 1  -22  -10   16 o  123.844   12.399  181.728   34.729   0.0000   0.0000  181.728   34.729  ?   ?   123.844   12.399 0.000000 12.39915 
1 1 1  -22  -10   17 o  236.261   8.2613  648.268   44.676   0.0000   0.0000  648.268   44.676  ?   ?   236.261   8.2613 0.000000 8.261316 
1 1 1  -22  -10   18 o   25.216   9.1326   6.1817   6.7925   0.0000   0.0000   6.1817   6.7925  ?   ?    25.216   9.1326 0.000000 9.132601 
1 1 1  -22  -10   19 o   25.783   10.651   2.5435   10.226   0.0000   0.0000   2.5435   10.226  ?   ?    25.783   10.651 0.000000 10.65076 
1 1 1  -22  -10   20 o   82.145   10.256   80.913   18.893   0.0000   0.0000   80.913   18.893  ?   ?    82.145   10.256 0.000000 10.25558 
1 1 1  -22  -10   21 o  112.649   9.5935  151.415   24.539   0.0000   0.0000  151.415   24.539  ?   ?   112.649   9.5935 0.000000 9.593471 
1 1 1  -22  -10   22 o   66.039   8.7243   52.456   12.885   0.0000   0.0000   52.456   12.885  ?   ?    66.039   8.7243 0.000000 8.724320 
1 1 1  -22  -10   23 o  152.193   7.6524  274.299   26.613   0.0000   0.0000  274.299   26.613  ?   ?   152.193   7.6524 0.000000 7.652428 
1 1 1  -22  -10   24 o   38.303   11.514   18.541   10.925   0.0000   0.0000   18.541   10.925  ?   ?    38.303   11.514 0.000000 11.51379 
1 1 1  -22  -10   25 o   36.966   11.385   17.371   10.595   0.0000   0.0000   17.371   10.595  ?   ?    36.966   11.385 0.000000 11.38497 
1 1 1  -22  -10   26 o   58.966   9.8652   43.952   12.865   0.0000   0.0000   43.952   12.865  ?   ?    58.966   9.8652 0.000000 9.865167 
1 1 1  -22  -10   28 o  101.399   17.281  155.252   38.731   0.0000   0.0000  155.252   38.731  ?   ?   101.399   17.281 0.000000 17.28102 
1 1 1  -22  -10   29 o   56.744   20.045   59.058   32.511   0.0000   0.0000   59.058   32.511  ?   ?    56.744   20.045 0.000000 20.04499 
1 1 1  -22  -10   30 o   29.426   11.279   9.9729   10.652   0.0000   0.0000   9.9729   10.652  ?   ?    29.426   11.279 0.000000 11.27878 
1 1 1  -22  -10   31 o   68.759   9.6572   62.387   14.803   0.0000   0.0000   62.387   14.803  ?   ?    68.759   9.6572 0.000000 9.657164 
1 1 1  -22   -9    1 o  352.495   10.131  1431.04   81.782  1401.90  115.553  1460.29  115.762  348.010   14.516  355.259   14.243 -7.249268 20.33669 
1 1 1  -22   -9    2 f  324.898   9.6758  1215.80   71.987  1108.30  101.543  1324.42  102.067  309.280   14.361  338.427   13.181 -29.14703 19.49320 
1 1 1  -22   -9    3 o  120.709   7.3782  168.054   20.319  172.815   28.244  162.946   29.254  122.076   10.185  118.412   10.899 3.664276 14.91734 
1 1 1  -22   -9    4 f  303.613   9.3595  1062.31   65.066  1067.62   91.598  1056.90   92.442  303.569   13.194  301.992   13.386 1.577606 18.79528 
1 1 1  -22   -9    5 o  159.339   10.621  294.109   38.573  294.109   38.573   0.0000   0.0000  159.339   10.621  ?   ?  0.000000 10.62068 
1 1 1  -22   -9    6 o  375.530   15.083  1641.12  129.579  1641.12  129.579   0.0000   0.0000  375.530   15.083  ?   ?  0.000000 15.08259 
1 1 1  -22   -9    8 o  176.621   11.279  362.332   45.431   0.0000   0.0000  362.332   45.431  ?   ?   176.621   11.279 0.000000 11.27933 
1 1 1  -22   -9    9 o  245.525   8.6274  695.994   48.484  672.265   67.775  720.866   69.388  240.391   12.340  248.992   12.193 -8.601471 17.34784 
1 1 1  -22   -9   10 o  310.941   9.6443  1118.54   68.663  1157.31   96.266  1078.38   97.966  314.964   13.363  303.710   14.109 11.25446 19.43288 
1 1 1  -22   -9   11 o  224.171   8.4001  580.778   43.092  556.316   59.982  606.869   61.946  218.450   12.024  228.232   11.881 -9.781662 16.90345 
1 1 1  -22   -9   12 o  181.513   8.0704  380.984   33.498  393.908   46.176  366.628   48.668  183.889   11.004  177.097   12.060 6.792175 16.32557 
1 1 1  -22   -9   13 o  263.551   9.0621  804.474   54.669  834.166   76.032  772.691   78.663  267.162   12.449  256.710   13.413 10.45255 18.29989 
1 1 1  -22   -9   14 o  223.815   11.993  585.936   61.311  585.936   61.311   0.0000   0.0000  223.815   11.993  ?   ?  0.000000 11.99323 
1 1 1  -22   -9   15 o  309.861   14.298  1133.35  101.292   0.0000   0.0000  1133.35  101.292  ?   ?   309.861   14.298 0.000000 14.29819 
1 1 1  -22   -9   16 o  153.502   12.113  277.679   42.281   0.0000   0.0000  277.679   42.281  ?   ?   153.502   12.113 0.000000 12.11334 
1 1 1  -22   -9   17 o   73.050   14.929   65.555   24.156   0.0000   0.0000   65.555   24.156  ?   ?    73.050   14.929 0.000000 14.92902 
1 1 1  -22   -9   18 o  191.589   7.7659  426.468   34.038   0.0000   0.0000  426.468   34.038  ?   ?   191.589   7.7659 0.000000 7.765946 
1 1 1  -22   -9   19 o   70.723   7.8386   58.845   12.495   0.0000   0.0000   58.845   12.495  ?   ?    70.723   7.8386 0.000000 7.838610 
1 1 1  -22   -9   20 o  141.784   7.7152  235.055   24.982   0.0000   0.0000  235.055   24.982  ?   ?   141.784   7.7152 0.000000 7.715205 
1 1 1  -22   -9   21 o   36.000   12.236   14.797   12.062   0.0000   0.0000   14.797   12.062  ?   ?    36.000   12.236 0.000000 12.23581 
1 1 1  -22   -9   22 o   41.177   12.150   21.091   12.254   0.0000   0.0000   21.091   12.254  ?   ?    41.177   12.150 0.000000 12.14986 
1 1 1  -22   -9   23 o   59.354   9.1249   42.909   12.019   0.0000   0.0000   42.909   12.019  ?   ?    59.354   9.1249 0.000000 9.124867 
1 1 1  -22   -9   24 o   88.824   7.9709   94.469   16.058   0.0000   0.0000   94.469   16.058  ?   ?    88.824   7.9709 0.000000 7.970925 
1 1 1  -22   -9   25 o   74.519   8.9537   67.935   14.990   0.0000   0.0000   67.935   14.990  ?   ?    74.519   8.9537 0.000000 8.953691 
1 1 1  -22   -9   27 o   31.782   11.104   12.202   9.9571   0.0000   0.0000   12.202   9.9571  ?   ?    31.782   11.104 0.000000 11.10378 
1 1 1  -22   -9   28 o   31.190   11.293   11.488   10.385   0.0000   0.0000   11.488   10.385  ?   ?    31.190   11.293 0.000000 11.29292 
1 1 1  -22   -9   29 o   44.354   17.543   29.112   26.421   0.0000   0.0000   29.112   26.421  ?   ?    44.354   17.543 0.000000 17.54323 
1 1 1  -22   -9   30 f   62.243   19.640   71.682   31.326   0.0000   0.0000   71.682   31.326  ?   ?    62.243   19.640 0.000000 19.63966 
1 1 1  -22   -9   31 o   49.247   10.054   32.556   10.966   0.0000   0.0000   32.556   10.966  ?   ?    49.247   10.054 0.000000 10.05412 
1 1 1  -22   -8    1 o  400.387   10.988  1847.10  100.757  1730.05  142.412  1964.41  142.572  386.323   16.116  411.970   15.122 -25.64697 22.09959 
1 1 1  -22   -8    2 o  467.093   12.251  2517.70  131.072  2469.18  185.294  2566.29  185.434  460.933   17.568  470.042   17.238 -9.108856 24.61269 
1 1 1  -22   -8    3 o   65.508   8.3361   50.128   12.235   19.932   16.662   85.462   18.024   42.857   14.381   85.682   9.3268 -42.82521 17.14099 
1 1 1  -22   -8    4 o   72.234   7.8533   60.688   12.795   78.548   17.597   40.652   18.638   82.055   9.5319   58.125   14.128 23.93087 17.04259 
1 1 1  -22   -8    5 o  303.367   13.273  1066.77   92.084  1066.77   92.084   0.0000   0.0000  303.367   13.273  ?   ?  0.000000 13.27298 
1 1 1  -22   -8    6 o  265.570   12.469  817.417   75.698  817.417   75.698   0.0000   0.0000  265.570   12.469  ?   ?  0.000000 12.46872 
1 1 1  -22   -8    8 o  165.484   10.888  317.849   41.076  317.849   41.076   0.0000   0.0000  165.484   10.888  ?   ?  0.000000 10.88811 
1 1 1  -22   -8    9 o  372.306   10.647  1604.14   90.781  1553.50  127.662  1655.94  129.117  364.521   15.311  376.519   14.989 -11.99838 21.42650 
1 1 1  -22   -8   10 o  169.253   7.8159  330.779   30.244  337.569   42.034  323.491   43.549  170.419   10.815  166.670   11.468 3.749786 15.76312 
1 1 1  -22   -8   11 o  313.294   9.7070  1136.08   69.633  1100.50   97.296  1173.45   99.699  306.797   13.870  316.870   13.758 -10.07336 19.53581 
1 1 1  -22   -8   12 f  341.617   10.189  1352.96   79.705  1265.22  111.334  1445.21  114.160  328.270   14.833  351.224   14.208 -22.95468 20.53948 
1 1 1  -22   -8   13 o   45.034   13.991   23.675   15.961   23.675   15.961   0.0000   0.0000   45.034   13.991  ?   ?  0.000000 13.99118 
1 1 1  -22   -8   14 o  127.114   8.0203  187.340   23.252  188.657   31.553  185.776   34.398  126.943   10.949  125.677   12.088 1.266258 16.30999 
1 1 1  -22   -8   15 o  320.076   9.9785  1190.70   73.128  1177.03  101.988  1205.16  104.912  316.067   14.111  319.678   14.352 -3.611450 20.12757 
1 1 1  -22   -8   16 o   55.311   16.628   36.978   22.784   0.0000   0.0000   36.978   22.784  ?   ?    55.311   16.628 0.000000 16.62755 
1 1 1  -22   -8   17 o   59.545   15.711   43.771   21.754   0.0000   0.0000   43.771   21.754  ?   ?    59.545   15.711 0.000000 15.71117 
1 1 1  -22   -8   18 o   89.468   13.651   96.933   27.113   0.0000   0.0000   96.933   27.113  ?   ?    89.468   13.651 0.000000 13.65119 
1 1 1  -22   -8   19 o  104.908   7.3649  128.319   17.600   0.0000   0.0000  128.319   17.600  ?   ?   104.908   7.3649 0.000000 7.364901 
1 1 1  -22   -8   20 o  108.781   7.3449  138.275   18.209   0.0000   0.0000  138.275   18.209  ?   ?   108.781   7.3449 0.000000 7.344887 
1 1 1  -22   -8   21 o   62.559   9.1178   47.011   12.692   0.0000   0.0000   47.011   12.692  ?   ?    62.559   9.1178 0.000000 9.117812 
1 1 1  -22   -8   22 o   72.811   10.266   64.427   16.661   0.0000   0.0000   64.427   16.661  ?   ?    72.811   10.266 0.000000 10.26607 
1 1 1  -22   -8   23 o   66.157   10.521   53.924   15.422   0.0000   0.0000   53.924   15.422  ?   ?    66.157   10.521 0.000000 10.52071 
1 1 1  -22   -8   24 o  117.911   7.5115  165.035   20.198   0.0000   0.0000  165.035   20.198  ?   ?   117.911   7.5115 0.000000 7.511508 
1 1 1  -22   -8   25 o   81.299   15.203   88.964   27.293   0.0000   0.0000   88.964   27.293  ?   ?    81.299   15.203 0.000000 15.20297 
1 1 1  -22   -8   26 o   52.112   11.358   35.259   13.185   0.0000   0.0000   35.259   13.185  ?   ?    52.112   11.358 0.000000 11.35841 
1 1 1  -22   -8   27 o   33.959   11.197   14.527   10.110   0.0000   0.0000   14.527   10.110  ?   ?    33.959   11.197 0.000000 11.19696 
1 1 1  -22   -8   28 o   65.839   9.2870   54.539   13.628   0.0000   0.0000   54.539   13.628  ?   ?    65.839   9.2870 0.000000 9.286998 
1 1 1  -22   -8   29 o   33.815   11.345   14.777   10.368   0.0000   0.0000   14.777   10.368  ?   ?    33.815   11.345 0.000000 11.34454 
1 1 1  -22   -8   30 o   87.664   18.555  127.152   36.125   0.0000   0.0000  127.152   36.125  ?   ?    87.664   18.555 0.000000 18.55510 
1 1 1  -22   -8   31 o   59.236   19.336   65.659   30.181   0.0000   0.0000   65.659   30.181  ?   ?    59.236   19.336 0.000000 19.33588 
1 1 1  -22   -7    1 o  180.678   7.7046  375.649   31.839  333.706   44.794  418.478   45.264  169.833   11.574  190.425   10.408 -20.59222 15.56604 
1 1 1  -22   -7    2 o  112.223   7.3504  145.275   18.806  134.332   26.226  156.857   26.980  107.479   10.790  116.301   10.224 -8.821609 14.86425 
1 1 1  -22   -7    3 o  218.811   8.1288  551.103   40.704  540.820   57.378  561.521   57.754  216.284   11.615  220.419   11.469 -4.135178 16.32310 
1 1 1  -22   -7    4 o   43.761   12.293   22.710   12.839   22.710   12.839   0.0000   0.0000   43.761   12.293  ?   ?  0.000000 12.29325 
1 1 1  -22   -7    5 o  326.293   9.7420  1227.39   72.790  1183.20  102.651  1272.08  103.232  319.367   14.055  331.285   13.622 -11.91873 19.57314 
1 1 1  -22   -7    7 o  226.999   11.755  597.152   60.962  597.152   60.962   0.0000   0.0000  226.999   11.755  ?   ?  0.000000 11.75489 
1 1 1  -22   -7    8 o  587.956   21.257  4089.35  286.047  4089.35  286.047   0.0000   0.0000  587.956   21.257  ?   ?  0.000000 21.25731 
1 1 1  -22   -7    9 o  204.526   8.1159  482.605   37.977  453.499   53.172  512.914   54.260  197.534   11.796  210.233   11.300 -12.69908 16.33491 
1 1 1  -22   -7   10 o  246.787   8.7146  703.378   49.225  677.026   68.728  731.135   70.537  241.163   12.474  250.688   12.312 -9.524445 17.52638 
1 1 1  -22   -7   11 o   42.354   10.520   21.582   10.168   25.414   12.669   14.646   17.043   45.943   11.926   39.365   14.434 6.578285 18.72379 
1 1 1  -22   -7   12 o  220.827   8.4592  563.687   42.744  557.417   59.365  570.437   61.595  218.702   11.885  221.153   12.197 -2.450851 17.02998 
1 1 1  -22   -7   13 o  244.686   8.8151  692.727   49.366  694.141   68.795  691.227   70.880  243.847   12.347  243.184   12.759 0.6626740 17.75474 
1 1 1  -22   -7   14 o  289.479   9.4780  971.384   62.812  982.868   87.616  959.241   90.096  289.659   13.230  285.885   13.788 3.774292 19.10829 
1 1 1  -22   -7   15 o  130.277   11.275  199.059   33.343  199.059   33.343   0.0000   0.0000  130.277   11.275  ?   ?  0.000000 11.27546 
1 1 1  -22   -7   16 o   73.234   9.9413   63.415   16.260   60.056   21.330   68.073   25.121   70.331   13.723   74.608   15.204 -4.277267 20.48106 
1 1 1  -22   -7   17 o  168.278   12.188  333.742   46.699   0.0000   0.0000  333.742   46.699  ?   ?   168.278   12.188 0.000000 12.18803 
1 1 1  -22   -7   18 o  199.556   12.582  471.530   57.268   0.0000   0.0000  471.530   57.268  ?   ?   199.556   12.582 0.000000 12.58236 
1 1 1  -22   -7   19 o   50.804   15.718   31.394   20.168   0.0000   0.0000   31.394   20.168  ?   ?    50.804   15.718 0.000000 15.71806 
1 1 1  -22   -7   20 o   71.386   7.8641   60.067   12.656   0.0000   0.0000   60.067   12.656  ?   ?    71.386   7.8641 0.000000 7.864051 
1 1 1  -22   -7   21 o   40.773   9.4755   20.373   8.6878   0.0000   0.0000   20.373   8.6878  ?   ?    40.773   9.4755 0.000000 9.475490 
1 1 1  -22   -7   22 o   98.399   7.7556  114.253   17.353   0.0000   0.0000  114.253   17.353  ?   ?    98.399   7.7556 0.000000 7.755555 
1 1 1  -22   -7   23 o  177.388   10.061  378.765   40.746   0.0000   0.0000  378.765   40.746  ?   ?   177.388   10.061 0.000000 10.06114 
1 1 1  -22   -7   24 o  192.166   10.345  449.041   45.407   0.0000   0.0000  449.041   45.407  ?   ?   192.166   10.345 0.000000 10.34539 
1 1 1  -22   -7   25 o  110.173   9.5106  148.049   23.786   0.0000   0.0000  148.049   23.786  ?   ?   110.173   9.5106 0.000000 9.510636 
1 1 1  -22   -7   26 o   81.894   8.2823   81.464   15.335   0.0000   0.0000   81.464   15.335  ?   ?    81.894   8.2823 0.000000 8.282284 
1 1 1  -22   -7   27 o  115.714   7.8241  162.025   20.633   0.0000   0.0000  162.025   20.633  ?   ?   115.714   7.8241 0.000000 7.824059 
1 1 1  -22   -7   28 o  115.933   7.8143  163.299   20.647   0.0000   0.0000  163.299   20.647  ?   ?   115.933   7.8143 0.000000 7.814343 
1 1 1  -22   -7   29 o   38.991   11.438   20.397   10.887   0.0000   0.0000   20.397   10.887  ?   ?    38.991   11.438 0.000000 11.43753 
1 1 1  -22   -7   30 o   76.026   8.4042   72.520   14.403   0.0000   0.0000   72.520   14.403  ?   ?    76.026   8.4042 0.000000 8.404213 
1 1 1  -22   -7   31 o   43.966   17.405   30.948   26.026   0.0000   0.0000   30.948   26.026  ?   ?    43.966   17.405 0.000000 17.40469 
1 1 1  -22   -6    1 o  324.073   9.6581  1208.77   71.672  1131.49  101.149  1286.69  101.572  312.790   14.143  333.761   13.302 -20.97028 19.41534 
1 1 1  -22   -6    2 o  215.306   8.0565  533.401   39.695  542.635   56.195  524.205   56.080  216.757   11.349  213.008   11.527 3.748764 16.17624 
1 1 1  -22   -6    3 o  248.854   12.096  715.825   68.798  715.825   68.798   0.0000   0.0000  248.854   12.096  ?   ?  0.000000 12.09578 
1 1 1  -22   -6    4 o   84.974   7.5950   83.639   14.639   94.520   20.264   71.761   21.172   90.059   9.9824   77.935   12.254 12.12408 15.80548 
1 1 1  -22   -6    5 f  326.508   13.894  1235.92  103.761   0.0000   0.0000  1235.92  103.761  ?   ?   326.508   13.894 0.000000 13.89421 
1 1 1  -22   -6    6 o  379.946   10.701  1666.26   93.109  1785.35  131.518  1546.58  131.835  392.119   14.657  364.530   15.814 27.58856 21.56128 
1 1 1  -22   -6    7 o  221.654   11.660  569.208   59.038  569.208   59.038   0.0000   0.0000  221.654   11.660  ?   ?  0.000000 11.65959 
1 1 1  -22   -6    8 o  448.360   17.134  2352.32  175.785  2352.32  175.785   0.0000   0.0000  448.360   17.134  ?   ?  0.000000 17.13388 
1 1 1  -22   -6    9 o  217.002   11.680  546.677   57.891  546.677   57.891   0.0000   0.0000  217.002   11.680  ?   ?  0.000000 11.68018 
1 1 1  -22   -6   10 o  162.240   7.8153  303.891   28.982  282.350   40.084  327.487   41.953  155.749   11.303  167.868   10.962 -12.11897 15.74560 
1 1 1  -22   -6   11 o  213.719   8.3532  527.548   40.847  535.338   57.060  519.361   58.499  214.532   11.646  211.165   12.136 3.367188 16.81953 
1 1 1  -22   -6   12 o  119.486   7.8856  165.316   21.479  182.465   29.526  146.039   31.304  125.112   10.388  111.390   12.473 13.72166 16.23221 
1 1 1  -22   -6   13 o  126.758   7.9344  186.058   22.940  180.639   31.382  192.276   33.619  124.279   11.133  128.150   11.568 -3.871605 16.05486 
1 1 1  -22   -6   14 o  199.685   8.4121  461.425   38.422  474.352   53.133  447.257   55.626  201.631   11.543  195.478   12.478 6.153122 16.99853 
1 1 1  -22   -6   15 o   44.844   11.266   24.312   11.566   33.646   15.033   10.775   18.105   52.637   12.622   37.634   14.629 15.00336 19.32154 
1 1 1  -22   -6   16 o  122.614   8.1058  174.602   22.656  195.408   30.808  150.095   33.435  129.198   10.492  112.384   13.231 16.81370 16.88599 
1 1 1  -22   -6   17 o   76.500   9.0724   68.835   15.601   84.207   20.676   48.511   23.774   84.274   10.962   62.638   16.376 21.63581 19.70565 
1 1 1  -22   -6   18 f   58.693   15.590   42.666   21.329   0.0000   0.0000   42.666   21.329  ?   ?    58.693   15.590 0.000000 15.58991 
1 1 1  -22   -6   19 o   35.432   13.992   9.0937   16.783   0.0000   0.0000   9.0937   16.783  ?   ?    35.432   13.992 0.000000 13.99206 
1 1 1  -22   -6   20 o  129.472   12.603  201.831   36.935   0.0000   0.0000  201.831   36.935  ?   ?   129.472   12.603 0.000000 12.60349 
1 1 1  -22   -6   21 o   97.475   7.3896  111.434   16.389   0.0000   0.0000  111.434   16.389  ?   ?    97.475   7.3896 0.000000 7.389556 
1 1 1  -22   -6   22 o  182.220   7.7653  390.045   32.363   0.0000   0.0000  390.045   32.363  ?   ?   182.220   7.7653 0.000000 7.765262 
1 1 1  -22   -6   23 f  137.022   7.7507  221.707   24.247   0.0000   0.0000  221.707   24.247  ?   ?   137.022   7.7507 0.000000 7.750735 
1 1 1  -22   -6   25 o  120.126   9.4595  175.476   25.840   0.0000   0.0000  175.476   25.840  ?   ?   120.126   9.4595 0.000000 9.459473 
1 1 1  -22   -6   26 f   17.719   8.1117  -4.4289   7.4129   0.0000   0.0000  -4.4289   7.4129  ?   ?    17.719   8.1117 0.000000 8.111676 
1 1 1  -22   -6   27 o   90.383   7.8923   99.021   16.189   0.0000   0.0000   99.021   16.189  ?   ?    90.383   7.8923 0.000000 7.892312 
1 1 1  -22   -6   28 o  108.565   7.9619  143.307   19.678   0.0000   0.0000  143.307   19.678  ?   ?   108.565   7.9619 0.000000 7.961857 
1 1 1  -22   -6   29 o   24.212   9.9616   3.6984   8.8982   0.0000   0.0000   3.6984   8.8982  ?   ?    24.212   9.9616 0.000000 9.961577 
1 1 1  -22   -6   30 o   44.761   10.802   26.937   10.956   0.0000   0.0000   26.937   10.956  ?   ?    44.761   10.802 0.000000 10.80205 
1 1 1  -22   -6   31 o   30.173   10.728   11.290   9.3260   0.0000   0.0000   11.290   9.3260  ?   ?    30.173   10.728 0.000000 10.72838 
1 1 1  -22   -5    1 o   92.009   7.4840   97.859   15.649   96.858   21.613   98.962   22.689   91.153   10.537   92.088   10.963 -0.9354019 15.20546 
1 1 1  -22   -5    2 f  216.821   11.475  542.990   56.833  542.990   56.833   0.0000   0.0000  216.821   11.475  ?   ?  0.000000 11.47484 
1 1 1  -22   -5    3 o  351.195   10.159  1420.87   81.700  1387.63  115.453  1454.22  115.631  346.136   14.583  354.436   14.260 -8.300873 20.39615 
1 1 1  -22   -5    4 o  269.033   8.8373  833.424   54.429  808.626   76.728  858.542   77.224  264.352   12.698  272.466   12.396 -8.114349 17.74559 
1 1 1  -22   -5    5 o  177.320   7.6875  362.111   31.175  386.781   44.102  337.471   44.075  182.898   10.563  170.684   11.328 12.21353 15.48917 
1 1 1  -22   -5    6 o   67.319   8.1397   52.879   12.307   52.583   16.820   53.221   18.054   66.580   11.432   66.853   12.231 -0.2731018 16.74149 
1 1 1  -22   -5    7 o  444.126   11.908  2281.09  121.126  2302.40  171.103  2259.69  171.493  444.245   16.831  440.007   17.034 4.238342 23.94678 
1 1 1  -22   -5    8 o  132.402   10.553  203.644   31.767  203.644   31.767   0.0000   0.0000  132.402   10.553  ?   ?  0.000000 10.55325 
1 1 1  -22   -5    9 o  226.368   11.890  594.868   61.485  594.868   61.485   0.0000   0.0000  226.368   11.890  ?   ?  0.000000 11.88996 
1 1 1  -22   -5   10 o  330.371   14.139  1272.97  106.832  1272.97  106.832   0.0000   0.0000  330.371   14.139  ?   ?  0.000000 14.13864 
1 1 1  -22   -5   11 o  204.944   8.2647  485.022   38.750  496.691   54.273  472.888   55.344  206.690   11.499  201.525   12.034 5.164841 16.64519 
1 1 1  -22   -5   12 o  261.582   9.0282  791.135   54.058  802.188   75.951  779.788   76.957  262.315   12.668  258.493   13.029 3.822083 18.17192 
1 1 1  -22   -5   13 f  241.343   8.7779  673.573   48.484  652.277   67.797  695.863   69.364  236.403   12.555  244.237   12.429 -7.834183 17.66693 
1 1 1  -22   -5   14 o  188.822   8.2777  412.461   35.744  384.853   49.769  441.872   51.369  181.447   12.033  194.616   11.566 -13.16888 16.69032 
1 1 1  -22   -5   15 o  125.334   8.0241  182.164   22.934  175.475   31.308  189.910   33.690  122.305   11.294  127.175   11.686 -4.870461 16.25176 
1 1 1  -22   -5   16 o   67.943   9.5713   54.564   14.495   42.533   19.146   70.723   22.188   58.978   14.308   76.685   13.091 -17.70690 19.39352 
1 1 1  -22   -5   17 o   66.003   9.8437   51.718   14.440   40.435   18.984   67.207   22.243   57.406   14.441   74.491   13.523 -17.08493 19.78403 
1 1 1  -22   -5   18 o   61.283   8.3951   44.360   11.484   0.0000   0.0000   44.360   11.484  ?   ?    61.283   8.3951 0.000000 8.395051 
1 1 1  -22   -5   19 o  110.124   12.686  145.441   31.443   0.0000   0.0000  145.441   31.443  ?   ?   110.124   12.686 0.000000 12.68636 
1 1 1  -22   -5   20 o   73.523   15.606   68.019   25.489   0.0000   0.0000   68.019   25.489  ?   ?    73.523   15.606 0.000000 15.60598 
1 1 1  -22   -5   21 o   87.858   7.4626   90.651   14.888   0.0000   0.0000   90.651   14.888  ?   ?    87.858   7.4626 0.000000 7.462589 
1 1 1  -22   -5   22 o  126.758   7.4710  188.639   21.613   0.0000   0.0000  188.639   21.613  ?   ?   126.758   7.4710 0.000000 7.470969 
1 1 1  -22   -5   24 o   49.989   11.344   31.607   12.701   0.0000   0.0000   31.607   12.701  ?   ?    49.989   11.344 0.000000 11.34406 
1 1 1  -22   -5   26 o   41.302   10.687   21.878   10.195   0.0000   0.0000   21.878   10.195  ?   ?    41.302   10.687 0.000000 10.68666 
1 1 1  -22   -5   27 o   23.267   9.7788   2.0162   8.8402   0.0000   0.0000   2.0162   8.8402  ?   ?    23.267   9.7788 0.000000 9.778804 
1 1 1  -22   -5   28 o   37.181   10.320   17.860   9.1064   0.0000   0.0000   17.860   9.1064  ?   ?    37.181   10.320 0.000000 10.31989 
1 1 1  -22   -5   29 o   38.900   10.254   19.826   9.2722   0.0000   0.0000   19.826   9.2722  ?   ?    38.900   10.254 0.000000 10.25420 
1 1 1  -22   -5   30 o   27.006   10.501   7.2249   9.3296   0.0000   0.0000   7.2249   9.3296  ?   ?    27.006   10.501 0.000000 10.50064 
1 1 1  -22   -5   31 o   25.392   10.202   5.4637   9.0743   0.0000   0.0000   5.4637   9.0743  ?   ?    25.392   10.202 0.000000 10.20186 
1 1 1  -22   -4    1 o   34.413   11.739   12.517   11.104   12.517   11.104   0.0000   0.0000   34.413   11.739  ?   ?  0.000000 11.73886 
1 1 1  -22   -4    2 o  641.074   15.750  4753.74  231.464  4853.69  327.335  4653.79  327.345  644.553   22.186  630.862   22.671 13.69086 31.72097 
1 1 1  -22   -4    3 o  279.236   8.9933  897.581   57.494  814.406   81.132  981.482   81.486  265.265   13.385  291.491   12.221 -26.22632 18.12523 
1 1 1  -22   -4    4 o  156.927   10.819  285.055   38.681   0.0000   0.0000  285.055   38.681  ?   ?   156.927   10.819 0.000000 10.81860 
1 1 1  -22   -4    5 o  286.146   9.1338  943.222   59.839  901.608   84.437  985.209   84.814  278.987   13.240  291.780   12.710 -12.79245 18.35353 
1 1 1  -22   -4    6 o  117.225   7.4225  158.590   19.844  135.673   27.669  182.865   28.477  107.850   11.362  125.594   9.9724 -17.74429 15.11742 
1 1 1  -22   -4    7 o  140.259   7.4485  226.840   23.864  250.304   33.767  203.428   33.730  147.008   10.081  132.278   11.229 14.72987 15.09020 
1 1 1  -22   -4    8 o  117.865   10.506  161.600   28.091  161.600   28.091   0.0000   0.0000  117.865   10.506  ?   ?  0.000000 10.50638 
1 1 1  -22   -4    9 o  252.991   12.375  743.215   71.552  743.215   71.552   0.0000   0.0000  252.991   12.375  ?   ?  0.000000 12.37477 
1 1 1  -22   -4   10 o  285.585   13.160  949.257   85.924  949.257   85.924   0.0000   0.0000  285.585   13.160  ?   ?  0.000000 13.15978 
1 1 1  -22   -4   11 o  294.276   9.4401  1001.01   63.602  1014.93   89.560  986.843   90.338  295.116   13.272  290.882   13.585 4.234589 18.99196 
1 1 1  -22   -4   12 o   94.648   8.1874  104.059   17.590   87.026   24.135  123.360   25.691   85.635   12.676  102.596   11.100 -16.96111 16.84924 
1 1 1  -22   -4   13 o  177.043   8.1213  362.297   32.874  346.109   45.778  379.533   47.237  172.269   11.660  180.477   11.477 -8.208206 16.36104 
1 1 1  -22   -4   14 o  336.251   10.220  1311.39   78.691  1287.18  110.594  1336.21  111.991  331.111   14.606  337.420   14.512 -6.309753 20.58957 
1 1 1  -22   -4   15 o   55.322   10.549   36.683   12.891   50.591   16.353   13.852   20.951   65.038   11.382   41.149   15.806 23.88858 19.47809 
1 1 1  -22   -4   16 o  132.719   8.1851  204.399   24.782  198.932   34.289  210.377   35.858  130.122   11.617  133.785   11.813 -3.663635 16.56808 
1 1 1  -22   -4   17 o   77.742   9.2926   71.121   16.234   63.469   22.176   79.954   23.828   72.254   13.893   81.511   13.203 -9.257065 19.16586 
1 1 1  -22   -4   18 o   76.111   9.1541   68.293   15.652   78.888   20.853   54.622   23.687   81.279   11.513   66.340   15.802 14.93810 19.55161 
1 1 1  -22   -4   19 o  126.037   7.3330  184.745   21.096   0.0000   0.0000  184.745   21.096  ?   ?   126.037   7.3330 0.000000 7.333015 
1 1 1  -22   -4   20 o   77.905   14.344   75.212   24.673   0.0000   0.0000   75.212   24.673  ?   ?    77.905   14.344 0.000000 14.34390 
1 1 1  -22   -4   22 o   92.212   13.569  105.812   27.827   0.0000   0.0000  105.812   27.827  ?   ?    92.212   13.569 0.000000 13.56933 
1 1 1  -22   -4   23 o   53.432   8.4713   34.487   10.031   0.0000   0.0000   34.487   10.031  ?   ?    53.432   8.4713 0.000000 8.471309 
1 1 1  -22   -4   24 o  118.123   7.5388  165.130   20.308   0.0000   0.0000  165.130   20.308  ?   ?   118.123   7.5388 0.000000 7.538822 
1 1 1  -22   -4   25 o   61.096   10.384   46.529   14.023   0.0000   0.0000   46.529   14.023  ?   ?    61.096   10.384 0.000000 10.38356 
1 1 1  -22   -4   26 o   41.342   12.473   22.166   12.805   0.0000   0.0000   22.166   12.805  ?   ?    41.342   12.473 0.000000 12.47341 
1 1 1  -22   -4   27 o   53.658   8.9239   35.770   10.592   0.0000   0.0000   35.770   10.592  ?   ?    53.658   8.9239 0.000000 8.923890 
1 1 1  -22   -4   28 o   36.131   10.639   16.798   9.4043   0.0000   0.0000   16.798   9.4043  ?   ?    36.131   10.639 0.000000 10.63900 
1 1 1  -22   -4   29 o   33.607   10.036   14.544   8.3216   0.0000   0.0000   14.544   8.3216  ?   ?    33.607   10.036 0.000000 10.03622 
1 1 1  -22   -4   30 o   58.093   9.6993   43.438   12.462   0.0000   0.0000   43.438   12.462  ?   ?    58.093   9.6993 0.000000 9.699327 
1 1 1  -22   -4   31 o   31.246   10.838   12.254   9.4778   0.0000   0.0000   12.254   9.4778  ?   ?    31.246   10.838 0.000000 10.83828 
1 1 1  -22   -3    1 o  542.292   19.543  3418.28  242.563   0.0000   0.0000  3418.28  242.563  ?   ?   542.292   19.543 0.000000 19.54348 
1 1 1  -22   -3    2 o   88.848   11.093   92.281   22.103   0.0000   0.0000   92.281   22.103  ?   ?    88.848   11.093 0.000000 11.09290 
1 1 1  -22   -3    3 o  138.970   10.673  223.668   33.743   0.0000   0.0000  223.668   33.743  ?   ?   138.970   10.673 0.000000 10.67326 
1 1 1  -22   -3    4 f  492.419   12.801  2801.11  144.386  2705.52  204.085  2896.90  204.300  481.897   18.508  498.936   17.891 -17.03882 25.74165 
1 1 1  -22   -3    5 f  346.362   10.113  1382.90   80.217  1457.27  113.487  1308.64  113.400  354.658   13.986  335.848   14.765 18.80942 20.33747 
1 1 1  -22   -3    6 o  281.957   9.0978  916.059   58.728  914.492   82.901  917.638   83.209  280.970   12.905  281.448   12.931 -0.4779663 18.26891 
1 1 1  -22   -3    7 o  173.908   7.8210  348.564   31.101  339.442   43.372  358.220   44.621  171.134   11.115  175.821   11.128 -4.686829 15.72825 
1 1 1  -22   -3    8 o  142.448   7.6376  234.106   24.850  245.497   34.457  221.760   35.871  145.489   10.400  138.063   11.436 7.425430 15.45763 
1 1 1  -22   -3    9 o  222.538   11.804  574.693   60.002  574.693   60.002   0.0000   0.0000  222.538   11.804  ?   ?  0.000000 11.80363 
1 1 1  -22   -3   10 o  313.516   13.829  1145.11   99.148  1145.11   99.148   0.0000   0.0000  313.516   13.829  ?   ?  0.000000 13.82914 
1 1 1  -22   -3   11 o  170.033   11.380  336.351   44.104  336.351   44.104   0.0000   0.0000  170.033   11.380  ?   ?  0.000000 11.38031 
1 1 1  -22   -3   12 o  226.760   8.5468  594.007   44.350  577.037   62.732  610.964   62.709  222.554   12.344  229.128   11.980 -6.573868 17.20176 
1 1 1  -22   -3   13 o  120.701   8.1178  168.771   22.331  146.947   31.193  191.717   31.984  111.769   12.382  128.146   10.994 -16.37788 16.55788 
1 1 1  -22   -3   14 o  168.477   8.1925  328.368   31.547  316.699   43.606  341.182   45.695  164.681   11.625  170.928   11.733 -6.247406 16.51668 
1 1 1  -22   -3   15 o   91.814   8.4296   98.216   17.545  109.641   23.844   84.726   25.909   96.540   10.968   83.992   13.944 12.54736 17.74108 
1 1 1  -22   -3   16 o  149.040   8.1805  257.517   27.843  248.700   38.765  266.912   40.017  145.597   11.713  150.880   11.660 -5.283295 16.52703 
1 1 1  -22   -3   17 o  221.561   8.7102  569.831   44.154  573.660   61.463  565.748   63.472  220.989   12.179  219.232   12.684 1.756927 17.58443 
1 1 1  -22   -3   18 o   28.444   11.378   4.8633   11.236   5.6425   14.380   3.6418   18.003   31.741   12.811   33.700   14.045 -1.959518 19.00960 
1 1 1  -22   -3   19 o   60.189   10.610   43.670   14.105   43.093   18.188   44.541   22.341   59.046   13.702   59.700   16.000 -0.6539879 21.06549 
1 1 1  -22   -3   20 o  148.834   9.6362  260.982   32.701   0.0000   0.0000  260.982   32.701  ?   ?   148.834   9.6362 0.000000 9.636186 
1 1 1  -22   -3   21 o  129.997   12.558  204.726   36.959   0.0000   0.0000  204.726   36.959  ?   ?   129.997   12.558 0.000000 12.55808 
1 1 1  -22   -3   23 o   91.431   7.2998   98.593   15.173   0.0000   0.0000   98.593   15.173  ?   ?    91.431   7.2998 0.000000 7.299824 
1 1 1  -22   -3   24 o   41.082   8.5671   20.733   7.8067   0.0000   0.0000   20.733   7.8067  ?   ?    41.082   8.5671 0.000000 8.567111 
1 1 1  -22   -3   25 o   72.100   7.8422   62.365   12.754   0.0000   0.0000   62.365   12.754  ?   ?    72.100   7.8422 0.000000 7.842234 
1 1 1  -22   -3   26 o   72.929   9.9447   65.946   16.193   0.0000   0.0000   65.946   16.193  ?   ?    72.929   9.9447 0.000000 9.944704 
1 1 1  -22   -3   27 o   95.744   9.3996  112.835   20.365   0.0000   0.0000  112.835   20.365  ?   ?    95.744   9.3996 0.000000 9.399622 
1 1 1  -22   -3   28 o   38.300   10.115   18.867   9.0117   0.0000   0.0000   18.867   9.0117  ?   ?    38.300   10.115 0.000000 10.11532 
1 1 1  -22   -3   29 o   41.629   10.879   22.884   10.495   0.0000   0.0000   22.884   10.495  ?   ?    41.629   10.879 0.000000 10.87877 
1 1 1  -22   -3   30 o   37.305   10.988   18.523   10.030   0.0000   0.0000   18.523   10.030  ?   ?    37.305   10.988 0.000000 10.98767 
1 1 1  -22   -3   31 o   25.459   9.7480   6.4802   7.9513   0.0000   0.0000   6.4802   7.9513  ?   ?    25.459   9.7480 0.000000 9.748046 
1 1 1  -22   -2    1 o  220.326   11.518  560.403   57.973   0.0000   0.0000  560.403   57.973  ?   ?   220.326   11.518 0.000000 11.51781 
1 1 1  -22   -2    2 o  135.593   10.565  212.868   32.581   0.0000   0.0000  212.868   32.581  ?   ?   135.593   10.565 0.000000 10.56484 
1 1 1  -22   -2    3 o  395.400   10.940  1801.97   99.069  1882.71  140.211  1721.47  140.000  403.142   15.199  385.279   15.885 17.86325 21.98476 
1 1 1  -22   -2    4 o  119.024   7.2969  163.366   19.814  151.460   28.048  175.227   27.995  114.153   10.848  122.972   10.017 -8.818604 14.76597 
1 1 1  -22   -2    5 o  469.196   12.372  2543.24  132.963  2546.63  188.034  2539.85  188.041  467.657   17.570  467.023   17.595 0.6341248 24.86586 
1 1 1  -22   -2    6 o  266.277   8.9145  816.905   54.340  744.487   76.572  890.374   77.127  253.392   13.228  277.406   12.158 -24.01392 17.96606 
1 1 1  -22   -2    7 o  287.773   9.2166  954.761   60.724  1006.98   85.763  902.263   85.991  294.782   12.721  278.811   13.494 15.97061 18.54478 
1 1 1  -22   -2    8 o  322.518   9.8112  1200.56   72.455  1098.28  102.082  1304.39  102.856  307.186   14.537  335.197   13.412 -28.01114 19.77942 
1 1 1  -22   -2    9 o  204.584   8.2378  482.764   38.556  465.593   54.372  500.131   54.682  200.223   11.899  207.622   11.534 -7.398224 16.57194 
1 1 1  -22   -2   10 o  276.022   13.098  886.417   82.642  886.417   82.642   0.0000   0.0000  276.022   13.098  ?   ?  0.000000 13.09790 
1 1 1  -22   -2   11 o  190.301   11.510  421.022   49.979  421.022   49.979   0.0000   0.0000  190.301   11.510  ?   ?  0.000000 11.51017 
1 1 1  -22   -2   12 o  128.418   11.106  192.414   32.374  192.414   32.374   0.0000   0.0000  128.418   11.106  ?   ?  0.000000 11.10590 
1 1 1  -22   -2   13 o  239.427   8.7787  662.672   48.102  648.750   67.629  676.927   68.431  235.858   12.553  240.979   12.429 -5.121170 17.66547 
1 1 1  -22   -2   14 o  193.829   8.3197  434.466   36.882  433.629   51.676  435.336   52.656  192.801   11.748  193.122   11.952 -0.3215942 16.75883 
1 1 1  -22   -2   15 o   70.669   9.2074   58.743   14.562   64.407   19.791   52.055   21.504   73.412   12.187   65.347   14.710 8.065414 19.10260 
1 1 1  -22   -2   16 o  298.319   9.7301  1033.24   66.453  1036.04   93.089  1030.32   94.894  296.870   13.715  295.876   14.030 0.9937744 19.62051 
1 1 1  -22   -2   17 o   95.056   8.6317  105.537   18.605   99.851   25.758  111.740   26.901   91.467   12.620   96.911   12.392 -5.444092 17.68682 
1 1 1  -22   -2   18 f  210.780   8.6767  516.753   41.836  501.552   58.391  532.787   59.972  206.092   12.417  212.458   12.367 -6.365768 17.52452 
1 1 1  -22   -2   19 o   36.522   11.598   15.527   10.908   7.5806   14.112   27.323   17.194   32.573   12.840   47.540   14.477 -14.96738 19.35098 
1 1 1  -22   -2   20 o  140.452   7.4609  229.991   23.937   0.0000   0.0000  229.991   23.937  ?   ?   140.452   7.4609 0.000000 7.460949 
1 1 1  -22   -2   22 o   96.481   13.811  115.890   29.676   0.0000   0.0000  115.890   29.676  ?   ?    96.481   13.811 0.000000 13.81062 
1 1 1  -22   -2   23 o   78.194   14.207   77.868   24.530   0.0000   0.0000   77.868   24.530  ?   ?    78.194   14.207 0.000000 14.20749 
1 1 1  -22   -2   24 o   38.376   8.7145   18.162   7.4910   0.0000   0.0000   18.162   7.4910  ?   ?    38.376   8.7145 0.000000 8.714515 
1 1 1  -22   -2   25 f   83.224   7.4354   82.500   14.036   0.0000   0.0000   82.500   14.036  ?   ?    83.224   7.4354 0.000000 7.435425 
1 1 1  -22   -2   26 o   15.893   7.4390  -6.2479   6.7725   0.0000   0.0000  -6.2479   6.7725  ?   ?    15.893   7.4390 0.000000 7.438954 
1 1 1  -22   -2   27 o   16.417   7.5555  -4.4358   6.5483   0.0000   0.0000  -4.4358   6.5483  ?   ?    16.417   7.5555 0.000000 7.555453 
1 1 1  -22   -2   28 o  127.394   9.2907  199.770   26.946   0.0000   0.0000  199.770   26.946  ?   ?   127.394   9.2907 0.000000 9.290718 
1 1 1  -22   -2   29 o   56.635   8.8073   40.138   11.063   0.0000   0.0000   40.138   11.063  ?   ?    56.635   8.8073 0.000000 8.807334 
1 1 1  -22   -2   30 o   25.653   9.8305   6.4898   8.0910   0.0000   0.0000   6.4898   8.0910  ?   ?    25.653   9.8305 0.000000 9.830471 
1 1 1  -22   -1    1 o  413.013   15.913  1974.87  150.389   0.0000   0.0000  1974.87  150.389  ?   ?   413.013   15.913 0.000000 15.91346 
1 1 1  -22   -1    2 o   38.545   9.9067   17.740   8.8011   14.403   11.915   21.745   13.056   36.429   12.160   43.016   12.500 -6.586842 17.43886 
1 1 1  -22   -1    3 o  215.420   8.1092  534.070   39.975  508.840   56.531  559.305   56.536  209.783   11.802  220.055   11.244 -10.27277 16.30133 
1 1 1  -22   -1    4 o  432.951   11.654  2162.75  115.565  2143.30  163.492  2182.16  163.376  429.540   16.635  433.478   16.471 -3.937805 23.40930 
1 1 1  -22   -1    5 o  293.387   9.2672  991.578   62.251  902.448   87.915  1081.20   88.157  279.018   13.787  305.734   12.605 -26.71576 18.68098 
1 1 1  -22   -1    6 o  309.206   9.5570  1102.05   67.662  1010.70   95.445  1194.33   95.935  295.107   14.150  321.138   13.058 -26.03134 19.25443 
1 1 1  -22   -1    7 o  209.262   8.2017  504.629   39.269  501.033   55.263  508.297   55.811  207.953   11.639  209.453   11.670 -1.500504 16.48151 
1 1 1  -22   -1    8 o  216.281   8.2852  539.250   41.003  578.849   57.989  499.654   57.986  223.545   11.353  207.465   12.247 16.07913 16.69923 
1 1 1  -22   -1    9 o  284.120   9.2771  931.715   60.344  934.475   85.240  928.942   85.438  283.558   13.149  282.694   13.220 0.8635254 18.64582 
1 1 1  -22   -1   10 o  134.769   11.541  211.731   35.313  211.731   35.313   0.0000   0.0000  134.769   11.541  ?   ?  0.000000 11.54101 
1 1 1  -22   -1   11 o  232.607   12.294  629.347   65.324  629.347   65.324   0.0000   0.0000  232.607   12.294  ?   ?  0.000000 12.29407 
1 1 1  -22   -1   12 o  311.049   13.930  1129.41   99.078  1129.41   99.078   0.0000   0.0000  311.049   13.930  ?   ?  0.000000 13.93009 
1 1 1  -22   -1   13 o   92.527   8.2842   99.528   17.386  117.841   23.964   79.177   25.262  100.339   10.577   81.271   14.069 19.06797 17.60118 
1 1 1  -22   -1   14 o  120.852   8.0489  169.243   22.172  148.450   30.752  191.754   31.998  112.342   12.133  128.100   11.003 -15.75832 16.37880 
1 1 1  -22   -1   15 o  186.784   8.3236  403.799   35.552  399.470   49.808  408.296   50.760  184.876   11.814  186.886   11.910 -2.009796 16.77567 
1 1 1  -22   -1   16 o  118.438   8.2704  162.934   22.314  166.203   31.163  159.495   31.966  118.886   11.581  116.287   12.171 2.599533 16.80050 
1 1 1  -22   -1   17 o  168.385   8.2571  329.025   31.776  330.386   44.180  327.566   45.737  167.756   11.559  166.870   12.037 0.8864288 16.68821 
1 1 1  -22   -1   18 o   94.907   8.4286  105.322   18.148  131.418   24.861   75.560   26.551  105.594   10.405   78.375   15.327 27.21912 18.52533 
1 1 1  -22   -1   19 o  139.705   8.2181  227.685   26.203  229.317   36.237  225.897   37.935  139.073   11.468  137.753   12.137 1.319901 16.69780 
1 1 1  -22   -1   20 f  145.369   11.811  252.499   39.022  252.499   39.022   0.0000   0.0000  145.369   11.811  ?   ?  0.000000 11.81131 
1 1 1  -22   -1   21 o   23.304   9.1338   3.9142   7.1047   0.0000   0.0000   3.9142   7.1047  ?   ?    23.304   9.1338 0.000000 9.133812 
1 1 1  -22   -1   22 o  175.267   12.854  374.919   51.288   0.0000   0.0000  374.919   51.288  ?   ?   175.267   12.854 0.000000 12.85413 
1 1 1  -22   -1   23 o   94.847   13.283  112.422   28.091   0.0000   0.0000  112.422   28.091  ?   ?    94.847   13.283 0.000000 13.28296 
1 1 1  -22   -1   24 o   49.942   15.123   32.521   18.799   0.0000   0.0000   32.521   18.799  ?   ?    49.942   15.123 0.000000 15.12316 
1 1 1  -22   -1   25 o   35.077   10.467   15.270   9.0543   0.0000   0.0000   15.270   9.0543  ?   ?    35.077   10.467 0.000000 10.46725 
1 1 1  -22   -1   26 o   48.348   10.165   29.497   10.908   0.0000   0.0000   29.497   10.908  ?   ?    48.348   10.165 0.000000 10.16511 
1 1 1  -22   -1   27 o   79.332   7.8728   75.925   14.129   0.0000   0.0000   75.925   14.129  ?   ?    79.332   7.8728 0.000000 7.872772 
1 1 1  -22   -1   28 o   38.303   11.483   19.010   10.878   0.0000   0.0000   19.010   10.878  ?   ?    38.303   11.483 0.000000 11.48329 
1 1 1  -22   -1   29 o   85.330   9.4339   91.092   18.146   0.0000   0.0000   91.092   18.146  ?   ?    85.330   9.4339 0.000000 9.433875 
1 1 1  -22   -1   30 f   20.851   8.9052   0.9118   7.5311   0.0000   0.0000   0.9118   7.5311  ?   ?    20.851   8.9052 0.000000 8.905177 
1 1 1  -22    0    1 o  270.238   12.485  843.330   77.139   0.0000   0.0000  843.330   77.139  ?   ?   270.238   12.485 0.000000 12.48539 
1 1 1  -22    0    2 o  330.004   13.858  1259.41  104.607   0.0000   0.0000  1259.41  104.607  ?   ?   330.004   13.858 0.000000 13.85829 
1 1 1  -22    0    3 o  212.619   8.0798  520.289   39.311  493.596   55.712  546.758   55.477  206.600   11.812  217.574   11.160 -10.97427 16.25025 
1 1 1  -22    0    4 o  413.634   11.306  1973.48  107.110  1860.19  151.652  2086.23  151.300  400.134   16.569  424.108   15.588 -23.97443 22.74900 
1 1 1  -22    0    5 o  311.078   9.5399  1114.98   67.952  1056.50   96.095  1173.47   96.101  301.912   13.922  318.395   13.195 -16.48343 19.18118 
1 1 1  -22    0    6 o  351.106   10.242  1421.89   82.348  1312.10  116.451  1531.71  116.465  336.010   15.157  363.450   14.004 -27.43970 20.63628 
1 1 1  -22    0    7 o  255.658   8.7592  753.351   51.260  835.537   72.804  672.552   72.186  268.655   11.850  240.695   13.132 27.96033 17.68854 
1 1 1  -22    0    8 o  216.404   8.3334  539.905   41.264  523.563   58.168  556.461   58.547  212.438   11.993  219.093   11.699 -6.654953 16.75392 
1 1 1  -22    0    9 o  346.432   10.269  1386.74   81.465  1499.74  115.238  1273.85  115.181  359.054   14.027  330.420   15.247 28.63364 20.71807 
1 1 1  -22    0   10 o  109.099   8.1868  137.862   20.326  145.927   29.359  130.437   28.169  111.691   11.637  105.490   11.853 6.201447 16.61053 
1 1 1  -22    0   11 o  362.172   15.112  1533.11  125.191  1533.11  125.191   0.0000   0.0000  362.172   15.112  ?   ?  0.000000 15.11173 
1 1 1  -22    0   12 o  308.873   13.860  1113.27   97.888  1113.27   97.888   0.0000   0.0000  308.873   13.860  ?   ?  0.000000 13.85985 
1 1 1  -22    0   13 o  150.644   11.457  264.711   39.270  264.711   39.270   0.0000   0.0000  150.644   11.457  ?   ?  0.000000 11.45721 
1 1 1  -22    0   14 o  126.731   8.0512  186.038   23.270  178.503   32.387  194.079   33.456  123.433   11.581  128.779   11.452 -5.345490 16.28679 
1 1 1  -22    0   15 o   85.812   8.8374   86.014   17.136   85.415   23.985   86.639   24.492   84.669   12.753   85.240   12.940 -0.5708542 18.16780 
1 1 1  -22    0   16 f   52.311   11.259   33.059   13.102   18.749   18.175   48.539   18.904   42.404   14.987   63.202   13.460 -20.79860 20.14373 
1 1 1  -22    0   17 o  131.892   8.3747  202.259   25.191  202.555   34.746  201.931   36.574  131.120   11.682  130.709   12.352 0.4106445 17.00129 
1 1 1  -22    0   18 o   38.440   11.830   17.402   11.442   9.1617   15.708   26.716   16.701   34.823   13.601   47.157   14.249 -12.33328 19.69805 
1 1 1  -22    0   19 o   22.441   10.230  -7.0520   11.626  -7.0520   11.626   0.0000   0.0000   22.441   10.230  ?   ?  0.000000 10.22966 
1 1 1  -22    0   20 o   22.374   9.7148  -1.1376   9.2517  -6.6656   12.438   5.7095   13.842   23.489   10.658   31.100   12.563 -7.611195 16.47474 
1 1 1  -22    0   21 o  204.508   8.0589  489.780   37.708   0.0000   0.0000  489.780   37.708  ?   ?   204.508   8.0589 0.000000 8.058941 
1 1 1  -22    0   22 o   77.149   7.4559   70.206   13.022   0.0000   0.0000   70.206   13.022  ?   ?    77.149   7.4559 0.000000 7.455863 
1 1 1  -22    0   23 o   15.272   7.6039 -26.1139   10.546   0.0000   0.0000 -26.1139   10.546  ?   ?    15.272   7.6039 0.000000 7.603905 
1 1 1  -22    0   24 o   33.034   13.114   8.7888   14.816   0.0000   0.0000   8.7888   14.816  ?   ?    33.034   13.114 0.000000 13.11427 
1 1 1  -22    0   25 o   68.353   15.882   63.130   24.411   0.0000   0.0000   63.130   24.411  ?   ?    68.353   15.882 0.000000 15.88195 
1 1 1  -22    0   26 f   86.575   7.8799   89.975   15.468   0.0000   0.0000   89.975   15.468  ?   ?    86.575   7.8799 0.000000 7.879899 
1 1 1  -22    0   27 o   45.335   10.400   26.198   10.578   0.0000   0.0000   26.198   10.578  ?   ?    45.335   10.400 0.000000 10.39988 
1 1 1  -22    0   28 o   35.246   11.270   15.716   10.286   0.0000   0.0000   15.716   10.286  ?   ?    35.246   11.270 0.000000 11.26954 
1 1 1  -22    0   29 o   30.783   10.791   11.282   9.4088   0.0000   0.0000   11.282   9.4088  ?   ?    30.783   10.791 0.000000 10.79090 
1 1 1  -22    0   30 f   22.602   9.4257   2.4392   8.1170   0.0000   0.0000   2.4392   8.1170  ?   ?    22.602   9.4257 0.000000 9.425656 
1 1 1  -22    1    1 o  245.838   12.003  697.886   67.442   0.0000   0.0000  697.886   67.442  ?   ?   245.838   12.003 0.000000 12.00320 
1 1 1  -22    1    2 o   56.370   12.322   38.048   15.477   0.0000   0.0000   38.048   15.477  ?   ?    56.370   12.322 0.000000 12.32173 
1 1 1  -22    1    3 o  190.817   7.8842  419.122   34.414  394.933   48.541  443.569   48.798  184.768   11.517  195.944   10.907 -11.17613 15.86189 
1 1 1  -22    1    4 o  234.036   8.4037  630.576   45.014  578.795   63.593  682.575   63.726  223.610   12.455  243.059   11.469 -19.44907 16.93116 
1 1 1  -22    1    5 o  522.232   13.430  3154.95  160.645  2905.04  227.436  3403.75  226.938  498.353   19.948  540.321   18.348 -41.96765 27.10299 
1 1 1  -22    1    6 o  171.221   7.9045  337.855   30.943  318.751   44.693  355.442   42.882  165.734   11.841  175.242   10.726 -9.508530 15.97672 
1 1 1  -22    1    7 o  259.280   8.8313  774.920   52.415  736.558   74.238  813.053   74.015  251.967   12.895  264.918   12.220 -12.95113 17.76578 
1 1 1  -22    1    8 o  260.701   8.8798  783.820   52.992  847.308   75.175  721.111   74.712  270.355   12.161  249.130   13.128 21.22461 17.89480 
1 1 1  -22    1    9 o  223.449   8.4277  575.889   43.093  580.483   61.007  571.315   60.879  223.642   11.943  221.847   12.015 1.794830 16.94097 
1 1 1  -22    1   10 f   86.336   8.3845   86.675   16.386   80.134   23.339   93.033   23.011   82.180   12.806   88.933   11.560 -6.753403 17.25186 
1 1 1  -22    1   11 o  332.263   14.457  1288.40  109.851  1288.40  109.851   0.0000   0.0000  332.263   14.457  ?   ?  0.000000 14.45654 
1 1 1  -22    1   12 o   99.385   12.584  116.472   28.029  116.472   28.029   0.0000   0.0000   99.385   12.584  ?   ?  0.000000 12.58424 
1 1 1  -22    1   13 o  107.028   11.368  134.295   27.467  134.295   27.467   0.0000   0.0000  107.028   11.368  ?   ?  0.000000 11.36841 
1 1 1  -22    1   14 o   61.293   13.214   45.457   18.020   45.457   18.020   0.0000   0.0000   61.293   13.214  ?   ?  0.000000 13.21444 
1 1 1  -22    1   15 o  194.736   12.105  443.390   53.772   0.0000   0.0000  443.390   53.772  ?   ?   194.736   12.105 0.000000 12.10501 
1 1 1  -22    1   16 o  202.143   8.5928  473.704   39.728  465.893   55.995  481.621   56.376  199.289   12.317  202.684   12.189 -3.395096 17.32873 
1 1 1  -22    1   17 o   67.461   9.9549   54.030   14.933   47.958   20.836   60.443   21.413   62.453   14.784   70.487   13.746 -8.033180 20.18694 
1 1 1  -22    1   18 o   52.761   10.980   33.766   12.848   28.858   17.713   39.214   18.664   48.866   14.654   56.367   14.395 -7.501026 20.54140 
1 1 1  -22    1   19 o   46.435   11.434   26.416   12.089   45.561   16.736   5.5232   17.483   60.990   12.393   34.037   13.979 26.95322 18.68164 
1 1 1  -22    1   20 o  132.453   8.4672  205.722   25.575  191.764   35.176  221.375   37.251  126.293   12.306  135.876   12.085 -9.583229 17.24738 
1 1 1  -22    1   21 o   28.371   12.401  -1.9672   15.292   0.0000   0.0000  -1.9672   15.292  ?   ?    28.371   12.401 0.000000 12.40143 
1 1 1  -22    1   22 o   26.158   8.8432   7.5812   6.2999   0.0000   0.0000   7.5812   6.2999  ?   ?    26.158   8.8432 0.000000 8.843221 
1 1 1  -22    1   23 o   43.205   9.0230   22.892   8.6480   0.0000   0.0000   22.892   8.6480  ?   ?    43.205   9.0230 0.000000 9.022954 
1 1 1  -22    1   24 o   34.659   14.431   6.5649   18.984   0.0000   0.0000   6.5649   18.984  ?   ?    34.659   14.431 0.000000 14.43123 
1 1 1  -22    1   25 o   54.665   16.980   40.874   23.510   0.0000   0.0000   40.874   23.510  ?   ?    54.665   16.980 0.000000 16.98001 
1 1 1  -22    1   26 o  104.161   14.102  141.468   32.810   0.0000   0.0000  141.468   32.810  ?   ?   104.161   14.102 0.000000 14.10216 
1 1 1  -22    1   27 o   26.029   9.5499   6.9785   7.4619   0.0000   0.0000   6.9785   7.4619  ?   ?    26.029   9.5499 0.000000 9.549853 
1 1 1  -22    1   28 o   90.462   7.9756   99.193   16.371   0.0000   0.0000   99.193   16.371  ?   ?    90.462   7.9756 0.000000 7.975594 
1 1 1  -22    1   29 o   52.853   9.5032   35.398   11.091   0.0000   0.0000   35.398   11.091  ?   ?    52.853   9.5032 0.000000 9.503164 
1 1 1  -22    1   30 o   23.408   9.2548   4.4491   7.3505   0.0000   0.0000   4.4491   7.3505  ?   ?    23.408   9.2548 0.000000 9.254848 
1 1 1  -22    2    1 o  235.027   11.776  637.893   63.243   0.0000   0.0000  637.893   63.243  ?   ?   235.027   11.776 0.000000 11.77557 
1 1 1  -22    2    2 o  180.986   11.089  378.643   45.788   0.0000   0.0000  378.643   45.788  ?   ?   180.986   11.089 0.000000 11.08914 
1 1 1  -22    2    3 o  124.053   7.4573  177.435   21.110  172.244   29.458  182.915   30.266  121.840   10.654  125.591   10.611 -3.750656 15.03663 
1 1 1  -22    2    4 o  401.248   11.096  1856.95  101.965  1785.47  144.490  1927.86  143.914  392.094   16.109  407.671   15.427 -15.57706 22.30458 
1 1 1  -22    2    5 o   95.332   8.1524  105.264   17.646   99.331   26.044  110.299   23.992   91.881   12.704   97.207   10.957 -5.325996 16.77644 
1 1 1  -22    2    6 o  213.134   8.2617  523.377   40.290  511.144   57.414  535.247   56.554  210.029   11.974  215.025   11.515 -4.996170 16.61242 
1 1 1  -22    2    7 o  322.464   9.8069  1199.67   72.411  1237.83  102.947  1162.31  101.870  326.530   13.784  316.306   14.084 10.22391 19.70687 
1 1 1  -22    2    8 o  173.171   7.8928  345.801   31.251  382.472   44.584  310.381   43.817  181.691   10.752  163.424   11.775 18.26704 15.94521 
1 1 1  -22    2    9 o  109.373   7.8995  138.409   19.673  149.990   27.830  126.842   27.814  113.434   10.834  104.040   11.874 9.393776 16.07359 
1 1 1  -22    2   10 o  192.705   8.1330  428.469   35.848  435.409   50.787  421.578   50.606  193.634   11.493  190.490   11.644 3.143723 16.36088 
1 1 1  -22    2   11 o  380.635   10.933  1677.45   95.302  1783.15  134.964  1572.33  134.591  390.699   15.097  366.385   16.063 24.31430 22.04442 
1 1 1  -22    2   12 o  299.956   13.758  1049.85   94.354  1049.85   94.354   0.0000   0.0000  299.956   13.758  ?   ?  0.000000 13.75825 
1 1 1  -22    2   13 f  163.242   11.588  310.741   43.084  310.741   43.084   0.0000   0.0000  163.242   11.588  ?   ?  0.000000 11.58830 
1 1 1  -22    2   14 o   52.796   14.359   33.693   17.835   33.693   17.835   0.0000   0.0000   52.796   14.359  ?   ?  0.000000 14.35913 
1 1 1  -22    2   15 o  119.078   11.766  166.605   31.699  166.605   31.699   0.0000   0.0000  119.078   11.766  ?   ?  0.000000 11.76564 
1 1 1  -22    2   16 f  178.686   8.3742  370.165   34.208  346.402   47.981  394.729   48.783  171.724   12.269  183.577   11.652 -11.85301 16.92023 
1 1 1  -22    2   17 o  100.629   8.5927  118.237   19.633  117.526   27.634  118.961   27.898   99.353   12.402   99.954   12.444 -0.6010361 17.56862 
1 1 1  -22    2   18 o   44.933   14.164   23.877   16.296   23.877   16.296   0.0000   0.0000   44.933   14.164  ?   ?  0.000000 14.16352 
1 1 1  -22    2   19 o   79.997   9.1582   75.686   16.493   65.604   22.947   86.460   23.721   72.852   14.251   84.484   12.635 -11.63216 19.04559 
1 1 1  -22    2   20 o  133.763   12.237  214.933   37.107   0.0000   0.0000  214.933   37.107  ?   ?   133.763   12.237 0.000000 12.23653 
1 1 1  -22    2   21 o   62.731   9.9887   47.578   13.883   61.298   19.279   32.797   20.009   70.527   12.375   51.139   15.626 19.38836 19.93295 
1 1 1  -22    2   22 o   77.484   7.5014   70.867   13.158   0.0000   0.0000   70.867   13.158  ?   ?    77.484   7.5014 0.000000 7.501416 
1 1 1  -22    2   23 f   98.762   8.0117  115.571   17.983   0.0000   0.0000  115.571   17.983  ?   ?    98.762   8.0117 0.000000 8.011741 
1 1 1  -22    2   24 o   95.119   8.1942  107.875   17.694   0.0000   0.0000  107.875   17.694  ?   ?    95.119   8.1942 0.000000 8.194181 
1 1 1  -22    2   26 o   57.901   16.269   46.297   22.483   0.0000   0.0000   46.297   22.483  ?   ?    57.901   16.269 0.000000 16.26854 
1 1 1  -22    2   27 o   68.312   16.324   65.188   25.214   0.0000   0.0000   65.188   25.214  ?   ?    68.312   16.324 0.000000 16.32411 
1 1 1  -22    2   28 o   52.687   9.4366   34.880   10.979   0.0000   0.0000   34.880   10.979  ?   ?    52.687   9.4366 0.000000 9.436641 
1 1 1  -22    2   29 o   27.716   10.083   8.4487   8.2928   0.0000   0.0000   8.4487   8.2928  ?   ?    27.716   10.083 0.000000 10.08327 
1 1 1  -22    2   30 o   31.407   10.286   12.254   8.5374   0.0000   0.0000   12.254   8.5374  ?   ?    31.407   10.286 0.000000 10.28594 
1 1 1  -22    3    1 o  100.183   10.585  116.792   23.944   0.0000   0.0000  116.792   23.944  ?   ?   100.183   10.585 0.000000 10.58537 
1 1 1  -22    3    2 o  242.408   12.006  679.012   66.512   0.0000   0.0000  679.012   66.512  ?   ?   242.408   12.006 0.000000 12.00628 
1 1 1  -22    3    3 o  122.354   7.2945  172.589   20.367  206.194   29.117  140.391   28.501  133.525   9.5758  109.774   11.496 23.75036 14.96150 
1 1 1  -22    3    4 o  317.910   9.6919  1164.52   70.551  1198.20  100.330  1131.57   99.228  321.666   13.637  312.519   13.885 9.147034 19.46162 
1 1 1  -22    3    5 o  234.145   8.4704  631.498   45.391  632.956   64.493  630.066   63.897  233.827   12.072  233.307   11.987 0.5195160 17.01263 
1 1 1  -22    3    6 o  248.276   8.6948  710.331   49.411  693.353   70.346  726.864   69.418  244.572   12.589  250.527   12.123 -5.955582 17.47724 
1 1 1  -22    3    7 o   86.960   8.2773   87.811   16.302   87.065   23.540   88.498   22.598   85.921   12.302   86.759   11.657 -0.8387146 16.94735 
1 1 1  -22    3    8 f  218.977   8.3972  552.920   42.075  593.265   60.051  514.015   58.971  226.233   11.618  210.398   12.280 15.83508 16.90452 
1 1 1  -22    3    9 o  199.048   8.1793  456.983   37.243  490.315   53.160  424.852   52.193  205.616   11.322  191.220   11.966 14.39612 16.47339 
1 1 1  -22    3   10 o  243.796   8.7588  685.966   48.872  641.468   69.186  730.285   69.047  234.800   12.903  250.806   12.044 -16.00641 17.65076 
1 1 1  -22    3   11 o  366.179   10.664  1551.87   89.425  1707.55  126.984  1398.71  125.953  382.574   14.505  345.564   15.942 37.01071 21.55365 
1 1 1  -22    3   12 o  399.265   11.308  1848.54  103.394  1960.53  146.790  1738.27  145.659  409.030   15.684  384.630   16.558 24.39987 22.80681 
1 1 1  -22    3   13 o  231.291   12.598  624.112   66.545  624.112   66.545   0.0000   0.0000  231.291   12.598  ?   ?  0.000000 12.59793 
1 1 1  -22    3   14 o  176.376   11.803  363.193   47.449  363.193   47.449   0.0000   0.0000  176.376   11.803  ?   ?  0.000000 11.80298 
1 1 1  -22    3   15 o  105.426   11.955  131.110   28.384  131.110   28.384   0.0000   0.0000  105.426   11.955  ?   ?  0.000000 11.95506 
1 1 1  -22    3   16 o  128.537   11.825  194.522   34.455  194.522   34.455   0.0000   0.0000  128.537   11.825  ?   ?  0.000000 11.82532 
1 1 1  -22    3   17 o  125.008   11.857  184.752   33.573  184.752   33.573   0.0000   0.0000  125.008   11.857  ?   ?  0.000000 11.85701 
1 1 1  -22    3   18 o  169.412   8.3799  334.323   32.444  362.772   45.522  304.955   46.251  175.324   11.388  160.117   12.705 15.20728 17.06129 
1 1 1  -22    3   19 o  114.375   12.267  156.868   31.662   0.0000   0.0000  156.868   31.662  ?   ?   114.375   12.267 0.000000 12.26716 
1 1 1  -22    3   20 o   69.462   9.5702   57.690   14.835   59.270   19.687   55.614   22.566   69.357   12.855   66.366   15.165 2.990341 19.88033 
1 1 1  -22    3   21 o   29.639   10.908   8.5643   9.7467   22.888   13.338  -7.8484   14.278   43.104   12.664   24.928   11.353 18.17582 17.00798 
1 1 1  -22    3   22 o   23.299   9.1753   3.8633   7.1989   23.676   12.140  -6.8825   8.9405   43.572   11.845   18.934   8.7545 24.63865 14.72918 
1 1 1  -22    3   23 o   82.153   8.4196   80.509   15.633   0.0000   0.0000   80.509   15.633  ?   ?    82.153   8.4196 0.000000 8.419632 
1 1 1  -22    3   24 o   48.574   10.949   29.679   11.899   0.0000   0.0000   29.679   11.899  ?   ?    48.574   10.949 0.000000 10.94889 
1 1 1  -22    3   25 o   69.493   8.8335   58.589   13.755   0.0000   0.0000   58.589   13.755  ?   ?    69.493   8.8335 0.000000 8.833498 
1 1 1  -22    3   26 o   69.747   16.166   66.579   25.342   0.0000   0.0000   66.579   25.342  ?   ?    69.747   16.166 0.000000 16.16590 
1 1 1  -22    3   27 o   57.251   16.688   46.363   23.241   0.0000   0.0000   46.363   23.241  ?   ?    57.251   16.688 0.000000 16.68845 
1 1 1  -22    3   28 o   39.354   15.234   17.747   19.569   0.0000   0.0000   17.747   19.569  ?   ?    39.354   15.234 0.000000 15.23385 
1 1 1  -22    3   29 o   34.792   9.9791   15.488   8.3722   0.0000   0.0000   15.488   8.3722  ?   ?    34.792   9.9791 0.000000 9.979069 
1 1 1  -22    4    1 o  141.395   10.599  231.415   34.106   0.0000   0.0000  231.415   34.106  ?   ?   141.395   10.599 0.000000 10.59921 
1 1 1  -22    4    2 o  232.547   11.806  624.948   62.732   0.0000   0.0000  624.948   62.732  ?   ?   232.547   11.806 0.000000 11.80598 
1 1 1  -22    4    3 o  249.984   8.6427  719.474   49.454  774.946   70.368  665.334   69.518  258.954   11.885  239.759   12.693 19.19521 17.38906 
1 1 1  -22    4    4 o  289.281   9.2322  964.066   61.146  1019.85   87.019  909.655   85.939  296.856   12.817  280.198   13.418 16.65833 18.55599 
1 1 1  -22    4    5 f  229.473   8.4100  606.595   44.166  612.497   63.002  600.892   61.932  230.000   11.990  227.822   11.900 2.177750 16.89280 
1 1 1  -22    4    6 o  226.274   8.4063  590.000   43.530  609.880   61.853  570.492   61.272  229.475   11.797  221.863   12.093 7.612213 16.89402 
1 1 1  -22    4    7 o  233.510   8.5769  628.620   45.835  632.716   65.550  624.702   64.114  233.566   12.286  232.121   12.090 1.445099 17.23701 
1 1 1  -22    4    8 o   82.908   8.4061   79.950   15.756   64.562   22.771   94.084   21.824   73.396   14.045   89.621   10.843 -16.22500 17.74362 
1 1 1  -22    4    9 o  151.060   7.8920  263.392   27.235  238.184   38.936  287.542   38.109  142.955   11.991  157.422   10.622 -14.46667 16.01950 
1 1 1  -22    4   10 o  108.474   7.8649  136.183   19.425  143.977   27.316  128.209   27.629  111.081   10.866  104.602   11.723 6.478973 15.98424 
1 1 1  -22    4   11 o  177.898   8.1015  365.381   32.953  399.370   46.996  332.508   46.218  185.436   11.106  168.947   12.012 16.48877 16.35938 
1 1 1  -22    4   12 o  309.798   9.7835  1110.29   69.395  1205.59   98.794  1017.47   97.498  321.542   13.432  294.941   14.464 26.60101 19.73913 
1 1 1  -22    4   13 o   99.248   12.150  116.116   27.067  116.116   27.067   0.0000   0.0000   99.248   12.150  ?   ?  0.000000 12.14972 
1 1 1  -22    4   14 o  181.382   12.118  384.501   50.097  384.501   50.097   0.0000   0.0000  181.382   12.118  ?   ?  0.000000 12.11763 
1 1 1  -22    4   15 o  128.938   11.741  195.275   34.323  195.275   34.323   0.0000   0.0000  128.938   11.741  ?   ?  0.000000 11.74051 
1 1 1  -22    4   16 o  187.410   12.137  412.651   51.861  412.651   51.861   0.0000   0.0000  187.410   12.137  ?   ?  0.000000 12.13653 
1 1 1  -22    4   17 o  238.039   9.0324  659.473   49.200  688.365   69.987  631.247   69.177  241.443   12.689  230.949   13.120 10.49443 18.25244 
1 1 1  -22    4   18 o   63.032   13.589   48.952   19.057   0.0000   0.0000   48.952   19.057  ?   ?    63.032   13.589 0.000000 13.58906 
1 1 1  -22    4   19 o  124.574   8.4205  181.739   23.906  184.844   33.496  178.515   34.129  124.350   11.895  121.980   12.376 2.369797 17.16565 
1 1 1  -22    4   20 f  170.969   8.5344  342.860   33.344  314.640   46.954  371.569   47.359  161.490   12.788  176.208   11.792 -14.71783 17.39461 
1 1 1  -22    4   21 o  124.972   8.5974  184.233   24.481  176.787   33.773  192.477   35.536  120.600   12.392  125.830   12.484 -5.229958 17.58986 
1 1 1  -22    4   22 o   19.271   8.8749  -6.4685   9.0568 -12.5675   11.261   4.7033   15.241   19.744   9.3488   31.381   12.986 -11.63666 16.00150 
1 1 1  -22    4   23 o  184.592   8.2512  403.153   34.828   0.0000   0.0000  403.153   34.828  ?   ?   184.592   8.2512 0.000000 8.251194 
1 1 1  -22    4   24 o   69.598   9.1790   58.758   14.288   0.0000   0.0000   58.758   14.288  ?   ?    69.598   9.1790 0.000000 9.178965 
1 1 1  -22    4   25 o   56.634   9.3427   39.425   11.707   0.0000   0.0000   39.425   11.707  ?   ?    56.634   9.3427 0.000000 9.342686 
1 1 1  -22    4   26 o   70.128   8.6966   59.736   13.682   0.0000   0.0000   59.736   13.682  ?   ?    70.128   8.6966 0.000000 8.696612 
1 1 1  -22    4   27 o   40.920   15.964   18.616   21.619   0.0000   0.0000   18.616   21.619  ?   ?    40.920   15.964 0.000000 15.96368 
1 1 1  -22    4   28 o   38.412   15.625   14.299   21.582   0.0000   0.0000   14.299   21.582  ?   ?    38.412   15.625 0.000000 15.62452 
1 1 1  -22    4   29 f   43.544   16.525   24.478   22.723   0.0000   0.0000   24.478   22.723  ?   ?    43.544   16.525 0.000000 16.52549 
1 1 1  -22    5    1 o  448.652   16.975  2336.63  174.270   0.0000   0.0000  2336.63  174.270  ?   ?   448.652   16.975 0.000000 16.97454 
1 1 1  -22    5    2 o  138.783   7.5495  221.946   23.928  228.182   34.288  216.026   33.409  140.350   10.738  136.536   10.761 3.814606 15.20213 
1 1 1  -22    5    3 o   50.016   9.1322   29.676   10.085   25.668   15.849   32.403   13.073   46.773   13.822   52.026   11.287 -5.252003 17.84466 
1 1 1  -22    5    4 o   98.817   7.6705  112.922   17.240  130.199   25.023   97.309   23.787  105.785   10.455   91.107   11.655 14.67812 15.65742 
1 1 1  -22    5    5 o  186.808   7.9554  402.071   33.991  403.550   48.549  400.649   47.605  186.649   11.401  186.005   11.216 0.6432190 15.99319 
1 1 1  -22    5    6 o  209.345   8.2413  505.079   39.474  517.445   56.533  493.314   55.141  211.317   11.716  206.318   11.706 4.999649 16.56208 
1 1 1  -22    5    7 f  203.294   8.1838  476.435   38.062  488.150   54.459  465.248   53.217  205.192   11.625  200.303   11.640 4.889328 16.45052 
1 1 1  -22    5    8 o  254.528   8.8671  747.311   51.660  781.913   73.556  713.632   72.569  259.585   12.396  247.860   12.815 11.72438 17.82978 
1 1 1  -22    5    9 o  343.909   10.257  1366.78   80.776  1531.40  115.035  1206.66  113.451  362.851   13.855  321.452   15.441 41.39951 20.74528 
1 1 1  -22    5   10 o  309.895   9.7315  1109.59   69.048  1094.15   98.013  1124.80   97.288  306.435   13.989  310.814   13.688 -4.378174 19.57168 
1 1 1  -22    5   11 o  135.358   7.8973  211.769   24.399  176.749   34.404  247.206   34.608  122.822   12.388  145.859   10.419 -23.03709 16.18669 
1 1 1  -22    5   12 f   59.606   10.486   42.299   13.805   54.673   19.133   28.860   19.939   67.496   12.834   49.847   15.661 17.64849 20.24797 
1 1 1  -22    5   13 o  299.591   13.750  1049.55   94.186   0.0000   0.0000  1049.55   94.186  ?   ?   299.591   13.750 0.000000 13.75047 
1 1 1  -22    5   14 o  178.997   12.116  374.796   49.425  374.796   49.425   0.0000   0.0000  178.997   12.116  ?   ?  0.000000 12.11627 
1 1 1  -22    5   15 o  135.499   11.744  215.639   36.121  215.639   36.121   0.0000   0.0000  135.499   11.744  ?   ?  0.000000 11.74423 
1 1 1  -22    5   16 o  100.900   11.859  120.685   26.909  120.685   26.909   0.0000   0.0000  100.900   11.859  ?   ?  0.000000 11.85943 
1 1 1  -22    5   18 o  173.661   8.4316  351.814   33.466  357.684   47.836  346.186   46.837  173.525   12.101  170.729   12.044 2.795990 17.07337 
1 1 1  -22    5   19 o  130.957   8.3531  200.816   24.946  161.035   35.229  240.824   35.330  115.176   13.605  142.441   10.902 -27.26471 17.43437 
1 1 1  -22    5   20 o   39.498   13.578   17.626   14.862   17.626   14.862   0.0000   0.0000   39.498   13.578  ?   ?  0.000000 13.57787 
1 1 1  -22    5   21 o  105.624   8.7765  132.068   21.059  109.872   28.901  157.196   30.750   94.090   13.809  113.824   11.963 -19.73358 18.27076 
1 1 1  -22    5   22 o  241.952   9.4854  695.766   52.510  632.862   73.803  760.252   74.726  225.649   14.342  248.921   13.142 -23.27165 19.45209 
1 1 1  -22    5   23 f  135.642   7.8215  217.396   24.218   0.0000   0.0000  217.396   24.218  ?   ?   135.642   7.8215 0.000000 7.821450 
1 1 1  -22    5   24 o   56.714   9.8116   39.624   12.295   0.0000   0.0000   39.624   12.295  ?   ?    56.714   9.8116 0.000000 9.811615 
1 1 1  -22    5   25 o   39.402   11.537   19.585   11.085   0.0000   0.0000   19.585   11.085  ?   ?    39.402   11.537 0.000000 11.53661 
1 1 1  -22    5   26 o   48.724   10.170   29.865   10.992   0.0000   0.0000   29.865   10.992  ?   ?    48.724   10.170 0.000000 10.16981 
1 1 1  -22    5   27 o   94.748   9.5596  110.468   20.480   0.0000   0.0000  110.468   20.480  ?   ?    94.748   9.5596 0.000000 9.559597 
1 1 1  -22    5   28 f   73.465   16.280   76.503   26.697   0.0000   0.0000   76.503   26.697  ?   ?    73.465   16.280 0.000000 16.28026 
1 1 1  -22    5   29 o   59.143   16.783   51.023   23.805   0.0000   0.0000   51.023   23.805  ?   ?    59.143   16.783 0.000000 16.78260 
1 1 1  -22    6    1 o  270.387   8.8974  841.598   55.075  815.774   78.415  866.739   77.372  265.569   12.919  273.861   12.356 -8.292419 17.87650 
1 1 1  -22    6    2 o  519.222   13.327  3116.32  158.494  3363.75  224.676  2871.22  223.618  537.489   18.261  495.893   19.710 41.59641 26.86885 
1 1 1  -22    6    3 o  179.668   7.8446  371.796   32.232  380.077   46.033  363.831   45.146  181.224   11.134  177.290   11.165 3.934799 15.76776 
1 1 1  -22    6    4 o  228.550   8.4315  601.721   44.100  565.097   62.921  637.083   61.827  220.814   12.481  234.681   11.527 -13.86710 16.98971 
1 1 1  -22    6    5 f  177.229   11.335  364.041   45.812  364.041   45.812   0.0000   0.0000  177.229   11.335  ?   ?  0.000000 11.33522 
1 1 1  -22    6    6 o  328.975   9.9342  1248.85   74.833  1324.39  106.348  1174.76  105.320  337.760   13.764  317.854   14.492 19.90598 19.98640 
1 1 1  -22    6    7 o  173.368   7.9053  346.577   31.336  388.638   44.863  306.508   43.788  183.167   10.731  162.392   11.844 20.77492 15.98223 
1 1 1  -22    6    8 o  171.564   7.9598  339.522   31.221  347.614   44.937  331.971   43.408  173.036   11.392  169.106   11.261 3.930176 16.01845 
1 1 1  -22    6    9 o   59.605   10.002   42.101   13.183   52.681   21.177   35.407   16.845   66.073   14.390   54.183   13.587 11.89014 19.79075 
1 1 1  -22    6   10 o  203.767   8.3688  479.240   39.009  508.101   56.149  452.312   54.236  209.131   11.759  197.211   12.054 11.92041 16.83989 
1 1 1  -22    6   11 o   48.686   10.795   28.493   11.732   20.416   16.472   36.811   16.715   42.954   14.297   55.180   13.358 -12.22623 19.56613 
1 1 1  -22    6   12 o  435.447   12.028  2203.42  119.953  2000.27  170.188  2403.98  169.094  411.341   18.092  452.268   16.336 -40.92715 24.37613 
1 1 1  -22    6   13 o  218.237   8.6923  550.860   43.400  546.085   62.027  555.440   60.748  216.235   12.567  218.204   12.193 -1.968262 17.50970 
1 1 1  -22    6   14 o   51.468   15.456   31.577   19.694   31.577   19.694   0.0000   0.0000   51.468   15.456  ?   ?  0.000000 15.45567 
1 1 1  -22    6   15 f  138.326   11.860  224.993   37.245  224.993   37.245   0.0000   0.0000  138.326   11.860  ?   ?  0.000000 11.85957 
1 1 1  -22    6   16 o  162.204   11.966  310.035   44.181  310.035   44.181   0.0000   0.0000  162.204   11.966  ?   ?  0.000000 11.96585 
1 1 1  -22    6   17 o  213.681   12.701  541.346   61.933  541.346   61.933   0.0000   0.0000  213.681   12.701  ?   ?  0.000000 12.70053 
1 1 1  -22    6   18 o   47.208   11.058   27.260   11.756   32.847   16.612   21.655   16.640   51.530   13.791   43.282   14.369 8.247292 19.91590 
1 1 1  -22    6   19 o   42.286   10.977   21.926   10.733   16.908   16.146   25.899   14.366   39.673   14.115   45.872   13.044 -6.198345 19.21976 
1 1 1  -22    6   20 o   64.620   10.568   50.642   15.114   49.027   19.718   52.942   23.534   62.405   14.115   64.282   16.027 -1.876785 21.35604 
1 1 1  -22    6   21 o  105.831   8.9305  132.818   21.464  116.861   29.140  151.746   31.737   97.205   13.436  111.384   12.653 -14.17892 18.45583 
1 1 1  -22    6   22 o  135.373   9.2307  218.234   28.475  223.075   41.401  213.888   39.226  133.964   13.673  131.506   13.189 2.458252 18.99728 
1 1 1  -22    6   23 o   52.308   13.507   35.245   16.308   32.654   24.691   37.249   21.721   50.661   17.497   53.218   16.284 -2.556408 23.90271 
1 1 1  -22    6   24 o   89.448   8.3279   95.725   16.881   0.0000   0.0000   95.725   16.881  ?   ?    89.448   8.3279 0.000000 8.327922 
1 1 1  -22    6   25 o   87.930   8.0450   92.482   16.037   0.0000   0.0000   92.482   16.037  ?   ?    87.930   8.0450 0.000000 8.045048 
1 1 1  -22    6   26 o   29.536   10.441   9.7180   8.8218   0.0000   0.0000   9.7180   8.8218  ?   ?    29.536   10.441 0.000000 10.44088 
1 1 1  -22    6   27 o   16.595   7.6668  -4.9569   6.8361   0.0000   0.0000  -4.9569   6.8361  ?   ?    16.595   7.6668 0.000000 7.666811 
1 1 1  -22    6   28 o   77.951   8.0593   73.754   14.194   0.0000   0.0000   73.754   14.194  ?   ?    77.951   8.0593 0.000000 8.059258 
1 1 1  -22    7    1 o  163.745   7.6915  308.788   28.791  309.040   41.213  308.547   40.239  163.400   11.067  163.305   10.809 0.9452820E-01 15.47032 
1 1 1  -22    7    2 f  114.772   7.6425  152.062   19.993  149.858   29.222  154.003   27.415  113.440   11.391  115.147   10.501 -1.706734 15.49267 
1 1 1  -22    7    3 o  263.714   8.8322  801.119   53.319  826.154   75.937  776.774   74.884  267.162   12.433  258.993   12.651 8.169586 17.73752 
1 1 1  -22    7    4 o  212.126   11.780  521.175   57.061  521.175   57.061   0.0000   0.0000  212.126   11.780  ?   ?  0.000000 11.78026 
1 1 1  -22    7    5 o  282.622   9.1914  920.913   59.471  955.111   84.633  887.553   83.588  287.026   12.895  276.587   13.221 10.43881 18.46855 
1 1 1  -22    7    6 o  101.362   7.7502  118.876   17.872  122.593   25.959  115.526   24.643  102.429   11.240   99.440   10.993 2.988945 15.72224 
1 1 1  -22    7    7 o  203.248   8.2131  476.311   38.189  470.929   54.506  481.500   53.521  201.452   11.855  203.780   11.504 -2.328094 16.51882 
1 1 1  -22    7    8 o  126.936   7.7509  186.115   22.447  186.299   32.241  185.942   31.271  126.468   11.238  126.406   10.898 0.6202698E-01 15.65379 
1 1 1  -22    7    9 o  207.786   8.3547  498.163   39.715  495.395   56.886  500.794   55.473  206.470   12.071  207.681   11.699 -1.211334 16.80989 
1 1 1  -22    7   10 o   14.892   7.1194  -9.4488   6.8546  -6.3207   12.657 -10.7468   8.1537   24.156   10.875   16.418   7.8257 7.737322 13.39807 
1 1 1  -22    7   11 o  211.179   8.4488  515.111   40.820  478.085   58.372  550.548   57.105  202.470   12.639  217.641   11.486 -15.17101 17.07854 
1 1 1  -22    7   12 o  279.609   9.3725  904.378   59.992  889.522   85.580  918.731   84.121  275.926   13.571  280.604   13.113 -4.678833 18.87159 
1 1 1  -22    7   13 o  181.980   8.2719  383.111   34.418  393.054   49.253  373.621   48.117  183.477   11.772  178.857   11.801 4.619431 16.66881 
1 1 1  -22    7   14 o  185.671   8.4198  399.345   35.745  402.788   51.516  396.149   49.638  185.414   12.188  183.988   11.831 1.425735 16.98575 
1 1 1  -22    7   15 o  233.295   12.959  640.683   69.032  640.683   69.032   0.0000   0.0000  233.295   12.959  ?   ?  0.000000 12.95858 
1 1 1  -22    7   17 o  130.750   11.994  203.250   35.550  203.250   35.550   0.0000   0.0000  130.750   11.994  ?   ?  0.000000 11.99372 
1 1 1  -22    7   19 o   98.762   8.7403  114.992   19.584  103.077   27.440  127.362   27.960   91.744   13.446  102.729   12.105 -10.98512 18.09187 
1 1 1  -22    7   20 o   66.016   9.9225   52.538   14.552   54.769   20.060   50.060   21.143   66.121   13.685   62.751   14.918 3.369278 20.24417 
1 1 1  -22    7   21 o  149.192   9.0296  263.576   30.738  318.289   46.358  220.649   41.062  161.612   12.612  133.776   13.577 27.83615 18.53155 
1 1 1  -22    7   22 o   53.845   13.048   36.885   15.935   37.997   24.796   36.103   20.798   54.088   17.517   52.786   15.890 1.302502 23.65043 
1 1 1  -22    7   23 o   66.442   12.345   55.627   18.111   84.741   27.515   33.371   24.057   80.562   15.461   50.918   17.280 29.64431 23.18705 
1 1 1  -22    7   24 o  138.908   7.9956  229.144   25.354   0.0000   0.0000  229.144   25.354  ?   ?   138.908   7.9956 0.000000 7.995637 
1 1 1  -22    7   25 o  109.075   9.9961  145.052   24.717   0.0000   0.0000  145.052   24.717  ?   ?   109.075   9.9961 0.000000 9.996120 
1 1 1  -22    7   26 o   45.584   10.481   26.408   10.723   0.0000   0.0000   26.408   10.723  ?   ?    45.584   10.481 0.000000 10.48064 
1 1 1  -22    7   27 o   56.560   10.833   40.784   13.534   0.0000   0.0000   40.784   13.534  ?   ?    56.560   10.833 0.000000 10.83255 
1 1 1  -22    7   28 o   55.115   9.2178   37.811   11.236   0.0000   0.0000   37.811   11.236  ?   ?    55.115   9.2178 0.000000 9.217824 
1 1 1  -22    8    1 o  142.723   7.5511  234.746   24.618  248.982   35.488  221.541   34.179  146.625   10.630  138.230   10.873 8.394760 15.20632 
1 1 1  -22    8    2 o  249.178   8.6142  715.100   49.133  736.474   70.197  694.574   68.793  252.283   12.173  244.963   12.289 7.320786 17.29809 
1 1 1  -22    8    3 o  749.934   26.276  6686.44  451.041  6686.44  451.041   0.0000   0.0000  749.934   26.276  ?   ?  0.000000 26.27638 
1 1 1  -22    8    4 o  439.733   11.842  2235.18  119.262  2288.03  169.360  2183.20  167.973  443.072   16.704  432.675   16.968 10.39685 23.80998 
1 1 1  -22    8    5 o  100.290   7.8079  116.392   17.810  130.557   25.636  103.178   24.760  105.840   10.713   93.781   11.776 12.05985 15.91996 
1 1 1  -22    8    6 o  102.689   7.7101  121.991   18.018  123.579   26.188  120.563   24.828  102.825   11.296  101.629   10.823 1.195717 15.64388 
1 1 1  -22    8    7 o  211.293   8.3120  514.807   40.183  536.182   57.415  494.285   56.257  215.022   11.692  206.372   11.942 8.649765 16.71267 
1 1 1  -22    8    8 f  216.604   8.4119  541.208   41.690  603.286   59.533  481.470   58.401  228.115   11.421  203.466   12.582 24.64899 16.99243 
1 1 1  -22    8    9 o  347.066   10.340  1392.85   82.174  1532.58  116.943  1256.55  115.495  362.733   14.090  327.876   15.409 34.85760 20.87973 
1 1 1  -22    8   10 o  114.879   7.9756  152.771   20.874  165.187   30.629  142.004   28.523  118.899   11.376  110.144   11.464 8.754990 16.15010 
1 1 1  -22    8   11 o   64.080   9.8421   48.536   13.997   67.979   22.627   36.485   17.814   75.301   13.608   54.912   14.084 20.38884 19.58444 
1 1 1  -22    8   12 o  127.347   7.9458  187.745   23.081  191.985   33.425  183.881   31.911  128.098   11.505  125.408   11.218 2.690529 16.06864 
1 1 1  -22    8   13 o   71.558   9.0131   60.133   14.458   54.822   20.767   65.128   20.141   67.250   13.929   73.810   12.338 -6.559769 18.60796 
1 1 1  -22    8   14 o  250.441   9.1045  727.621   52.184  740.523   75.010  715.520   72.646  251.073   13.077  246.876   12.881 4.196350 18.35563 
1 1 1  -22    8   15 o  134.136   11.432  211.823   34.819   0.0000   0.0000  211.823   34.819  ?   ?   134.136   11.432 0.000000 11.43208 
1 1 1  -22    8   16 o   35.393   13.894   9.2401   16.463   9.2401   16.463   0.0000   0.0000   35.393   13.894  ?   ?  0.000000 13.89421 
1 1 1  -22    8   17 o   15.993   7.7469 -14.3709   8.7653 -14.3709   8.7653   0.0000   0.0000   15.993   7.7469  ?   ?  0.000000 7.746926 
1 1 1  -22    8   18 o   76.419   13.300   71.648   22.454   71.648   22.454   0.0000   0.0000   76.419   13.300  ?   ?  0.000000 13.30028 
1 1 1  -22    8   19 o   52.906   14.230   35.128   17.633   35.128   17.633   0.0000   0.0000   52.906   14.230  ?   ?  0.000000 14.23031 
1 1 1  -22    8   20 o   73.160   11.106   65.082   18.042   69.723   29.935   62.435   22.610   72.873   18.021   70.309   14.509 2.563873 23.13585 
1 1 1  -22    8   21 o   48.803   12.634   30.007   14.244   55.483   24.709   17.328   17.431   65.074   16.533   40.069   14.613 25.00568 22.06495 
1 1 1  -22    8   22 o   95.709   10.013  110.571   21.644  124.854   34.164  100.994   27.974   98.439   15.663   89.275   14.139 9.164391 21.10124 
1 1 1  -22    8   23 o  103.131   9.5355  128.175   22.289  115.934   33.941  137.457   29.555   93.813   16.377  105.046   12.519 -11.23266 20.61421 
1 1 1  -22    8   24 o   66.554   8.4988   53.403   12.671   0.0000   0.0000   53.403   12.671  ?   ?    66.554   8.4988 0.000000 8.498795 
1 1 1  -22    8   25 o   19.317   8.5164  -1.6064   7.3530   0.0000   0.0000  -1.6064   7.3530  ?   ?    19.317   8.5164 0.000000 8.516448 
1 1 1  -22    8   26 o   74.631   8.4059   67.532   14.132   0.0000   0.0000   67.532   14.132  ?   ?    74.631   8.4059 0.000000 8.405895 
1 1 1  -22    8   27 o  103.177   7.5571  127.562   17.751   0.0000   0.0000  127.562   17.751  ?   ?   103.177   7.5571 0.000000 7.557109 
1 1 1  -22    9    1 o  194.330   7.9407  434.895   35.301  431.327   50.745  438.240   49.139  193.032   11.520  194.653   11.057 -1.620529 15.96788 
1 1 1  -22    9    2 o  463.545   17.591  2505.62  186.592  2505.62  186.592   0.0000   0.0000  463.545   17.591  ?   ?  0.000000 17.59098 
1 1 1  -22    9    3 o  252.697   8.6530  735.756   50.053  818.864   71.713  656.816   69.892  266.026   11.788  237.976   12.859 28.05017 17.44489 
1 1 1  -22    9    4 o  349.163   10.210  1406.93   81.638  1408.36  116.283  1405.53  114.641  348.116   14.604  347.829   14.408 0.2870483 20.51499 
1 1 1  -22    9    5 o  272.426   9.0244  855.784   56.281  851.124   80.292  860.286   78.914  270.825   12.970  272.357   12.674 -1.531891 18.13433 
1 1 1  -22    9    6 o   70.227   8.8401   57.690   13.917   61.298   19.403   53.867   19.974   71.822   12.222   67.008   13.470 4.813797 18.18842 
1 1 1  -22    9    7 o  146.947   7.7845  249.195   26.130  238.059   37.675  259.516   36.271  143.020   11.590  149.536   10.651 -6.515274 15.74057 
1 1 1  -22    9    8 f  391.103   11.052  1769.93   98.995  1946.14  140.914  1598.21  139.105  408.492   15.074  369.508   16.463 38.98401 22.32145 
1 1 1  -22    9    9 o  177.648   8.1028  364.317   32.912  407.041   47.588  325.146   45.566  187.227   11.138  167.085   11.976 20.14160 16.35424 
1 1 1  -22    9   10 o  277.545   9.3204  890.349   59.218  934.163   84.800  848.648   82.730  283.164   13.099  269.756   13.420 13.40860 18.75335 
1 1 1  -22    9   11 o  156.663   8.0377  283.707   28.770  272.597   41.671  293.827   39.771  152.766   11.995  158.870   10.988 -6.103607 16.26684 
1 1 1  -22    9   12 o  357.257   15.317  1501.47  125.155  1501.47  125.155   0.0000   0.0000  357.257   15.317  ?   ?  0.000000 15.31713 
1 1 1  -22    9   13 o  288.043   9.5977  962.557   63.287  932.847   90.255  991.296   88.766  281.648   14.023  290.695   13.356 -9.047760 19.36536 
1 1 1  -22    9   14 o  217.288   12.236  554.275   60.705   0.0000   0.0000  554.275   60.705  ?   ?   217.288   12.236 0.000000 12.23627 
1 1 1  -22    9   15 o  168.110   8.3201  328.479   31.965  314.126   46.478  341.362   44.031  162.960   12.538  170.387   11.337 -7.427109 16.90324 
1 1 1  -22    9   16 o  122.446   12.417  178.725   34.373  178.725   34.373   0.0000   0.0000  122.446   12.417  ?   ?  0.000000 12.41711 
1 1 1  -22    9   17 o   59.923   13.936   44.582   18.781   44.582   18.781   0.0000   0.0000   59.923   13.936  ?   ?  0.000000 13.93583 
1 1 1  -22    9   18 o   86.031   12.859   90.192   24.584   90.192   24.584   0.0000   0.0000   86.031   12.859  ?   ?  0.000000 12.85911 
1 1 1  -22    9   19 o  143.912   13.152  251.505   42.912  251.505   42.912   0.0000   0.0000  143.912   13.152  ?   ?  0.000000 13.15241 
1 1 1  -22    9   20 o  146.446   13.659  263.446   45.328  263.446   45.328   0.0000   0.0000  146.446   13.659  ?   ?  0.000000 13.65913 
1 1 1  -22    9   21 o   84.403   10.175   86.042   19.291  102.274   31.961   76.739   24.196   88.921   16.279   77.900   14.066 11.02116 21.51409 
1 1 1  -22    9   22 o  131.925   14.043  218.733   41.819  218.733   41.819   0.0000   0.0000  131.925   14.043  ?   ?  0.000000 14.04302 
1 1 1  -22    9   23 o   51.164   15.185   34.220   19.096   0.0000   0.0000   34.220   19.096  ?   ?    51.164   15.185 0.000000 15.18467 
1 1 1  -22    9   24 o   65.343   11.785   53.774   17.004   69.432   26.999   43.481   21.890   71.547   16.757   56.839   16.082 14.70896 23.22533 
1 1 1  -22    9   25 o   54.788   12.068   38.630   14.747   0.0000   0.0000   38.630   14.747  ?   ?    54.788   12.068 0.000000 12.06821 
1 1 1  -22    9   26 o   45.050   10.425   25.827   10.553   0.0000   0.0000   25.827   10.553  ?   ?    45.050   10.425 0.000000 10.42493 
1 1 1  -22    9   27 o   84.754   7.8622   86.494   15.102   0.0000   0.0000   86.494   15.102  ?   ?    84.754   7.8622 0.000000 7.862201 
1 1 1  -22   10    1 o  180.186   7.8130  373.999   32.196  386.766   46.311  362.055   44.792  182.786   11.104  176.829   11.106 5.957535 15.70486 
1 1 1  -22   10    2 o  207.491   8.1187  495.974   38.543  465.367   55.363  524.761   53.691  200.351   12.111  212.992   11.034 -12.64136 16.38321 
1 1 1  -22   10    3 o  153.535   7.6738  271.763   26.924  287.882   38.701  256.644   37.481  157.605   10.776  148.719   11.073 8.885559 15.45142 
1 1 1  -22   10    4 o  286.220   9.1616  944.619   60.036  1004.26   85.957  887.815   83.889  294.312   12.770  276.563   13.270 17.74863 18.41694 
1 1 1  -22   10    5 o  231.658   8.4534  618.645   44.818  602.462   64.225  634.003   62.570  227.870   12.341  233.915   11.706 -6.045303 17.00929 
1 1 1  -22   10    6 o  151.458   7.8745  264.698   27.247  246.711   38.685  282.406   38.384  145.613   11.687  156.013   10.799 -10.40027 15.91223 
1 1 1  -22   10    7 o  291.588   9.3873  981.481   62.668  948.484   89.553  1013.15   87.726  285.494   13.723  295.314   12.990 -9.820007 18.89628 
1 1 1  -22   10    8 o  245.419   8.7826  695.222   49.332  726.067   70.898  666.271   68.687  249.953   12.412  239.374   12.561 10.57916 17.65881 
1 1 1  -22   10    9 o  211.205   8.4015  515.015   40.597  517.516   58.147  512.637   56.705  210.912   12.077  209.975   11.828 0.9366913 16.90411 
1 1 1  -22   10   10 o  183.947   8.2665  390.916   34.770  386.104   50.480  395.259   47.961  181.977   12.171  184.318   11.407 -2.341721 16.68023 
1 1 1  -22   10   11 o  324.312   14.569  1233.24  108.036  1233.24  108.036   0.0000   0.0000  324.312   14.569  ?   ?  0.000000 14.56855 
1 1 1  -22   10   12 o  205.866   8.4908  490.524   39.985  577.876   57.549  408.995   55.597  222.665   11.311  186.682   13.074 35.98296 17.28793 
1 1 1  -22   10   13 o  208.590   11.995  509.697   57.117   0.0000   0.0000  509.697   57.117  ?   ?   208.590   11.995 0.000000 11.99531 
1 1 1  -22   10   14 o   90.184   8.3785   95.017   17.124  105.964   24.713   84.907   23.749   94.495   11.655   84.155   12.706 10.34001 17.24158 
1 1 1  -22   10   15 o  206.936   8.6545  498.415   40.965  470.020   58.945  524.944   56.974  199.059   12.988  211.009   11.825 -11.95009 17.56492 
1 1 1  -22   10   16 o   46.381   11.767   26.333   12.530   20.573   18.327   31.387   17.169   43.254   15.068   50.526   14.224 -7.272144 20.72055 
1 1 1  -22   10   17 o  114.173   12.440  156.664   32.035  156.664   32.035   0.0000   0.0000  114.173   12.440  ?   ?  0.000000 12.44045 
1 1 1  -22   10   18 o   68.287   13.799   58.037   20.857   58.037   20.857   0.0000   0.0000   68.287   13.799  ?   ?  0.000000 13.79906 
1 1 1  -22   10   19 o  115.195   13.585  162.747   35.186  162.747   35.186   0.0000   0.0000  115.195   13.585  ?   ?  0.000000 13.58515 
1 1 1  -22   10   20 o   49.558   17.239   29.609   23.987   29.609   23.987   0.0000   0.0000   49.558   17.239  ?   ?  0.000000 17.23935 
1 1 1  -22   10   21 o  164.809   13.699  337.132   51.289  337.132   51.289   0.0000   0.0000  164.809   13.699  ?   ?  0.000000 13.69884 
1 1 1  -22   10   22 o   70.390   11.022   61.103   17.203   78.107   27.685   50.408   21.956   76.977   16.202   61.882   15.509 15.09495 22.42876 
1 1 1  -22   10   23 o   87.257   10.253   92.763   20.119  105.527   32.478   84.815   25.628   89.315   16.469   81.224   14.285 8.090576 21.80093 
1 1 1  -22   10   24 o   36.399   13.128   14.904   14.017   11.938   24.939   16.274   16.947   40.160   16.615   38.555   14.347 1.605328 21.95262 
1 1 1  -22   10   25 o   44.813   12.315   26.024   13.041   0.0000   0.0000   26.024   13.041  ?   ?    44.813   12.315 0.000000 12.31528 
1 1 1  -22   10   26 o   58.796   12.129   44.721   15.805   0.0000   0.0000   44.721   15.805  ?   ?    58.796   12.129 0.000000 12.12895 
1 1 1  -22   11    1 o  279.409   9.0478  899.698   57.878  857.163   82.936  940.078   80.808  271.851   13.349  284.950   12.400 -13.09909 18.21964 
1 1 1  -22   11    2 o   57.256   9.4858   38.756   12.015   35.792   17.079   41.660   16.906   54.542   13.684   58.891   12.882 -4.349400 18.79357 
1 1 1  -22   11    3 o  211.365   8.2108  514.860   39.709  500.236   56.880  528.763   55.461  207.698   11.997  213.682   11.363 -5.983337 16.52408 
1 1 1  -22   11    4 o   77.938   8.3503   70.710   14.687   63.538   20.942   77.653   20.604   73.020   12.987   81.222   11.377 -8.201477 17.26529 
1 1 1  -22   11    5 o   85.425   8.2832   84.787   16.018   62.289   22.691  107.134   22.614   72.035   14.246   95.788   10.469 -23.75307 17.67865 
1 1 1  -22   11    6 o   75.469   8.5142   66.423   14.474   88.034   20.463   44.790   20.474   86.696   10.511   60.868   14.815 25.82790 18.16455 
1 1 1  -22   11    7 o  158.630   7.8699  290.430   28.529  268.285   41.516  310.245   39.271  151.733   12.034  163.531   10.531 -11.79851 15.99144 
1 1 1  -22   11    8 o   92.281   8.0511   98.841   16.862   79.896   24.434  116.067   23.299   81.878   13.486   99.689   10.345 -17.81137 16.99744 
1 1 1  -22   11    9 o  140.554   7.9250  228.343   25.432  246.377   37.209  212.533   34.840  145.422   11.249  134.980   11.365 10.44266 15.99046 
1 1 1  -22   11   10 o  321.961   14.385  1213.67  105.903  1213.67  105.903   0.0000   0.0000  321.961   14.385  ?   ?  0.000000 14.38484 
1 1 1  -22   11   11 o  132.857   8.0969  204.470   24.544  241.972   36.331  172.987   33.288  143.944   11.096  121.327   12.131 22.61673 16.43967 
1 1 1  -22   11   12 o  123.139   10.931  177.680   30.537   0.0000   0.0000  177.680   30.537  ?   ?   123.139   10.931 0.000000 10.93114 
1 1 1  -22   11   13 o  105.294   8.0609  128.999   19.310  107.889   27.944  148.290   26.713   95.000   13.186  112.389   10.489 -17.38895 16.84948 
1 1 1  -22   11   14 o  197.829   8.4885  454.913   38.407  408.045   55.426  498.204   53.269  185.549   13.115  205.947   11.326 -20.39803 17.32886 
1 1 1  -22   11   15 o   82.334   9.0492   79.852   16.799   81.759   23.246   77.767   24.304   82.284   12.734   79.880   13.769 2.404007 18.75497 
1 1 1  -22   11   16 o  108.037   8.7363  136.941   21.453   91.805   30.471  181.300   30.208   85.835   16.076  123.723   10.757 -37.88771 19.34335 
1 1 1  -22   11   17 o   49.506   11.793   30.211   13.191   37.391   18.420   22.651   18.901   54.669   14.473   44.565   15.312 10.10368 21.06948 
1 1 1  -22   11   18 o  152.329   13.032  280.925   45.071  280.925   45.071   0.0000   0.0000  152.329   13.032  ?   ?  0.000000 13.03176 
1 1 1  -22   11   19 o  129.962   13.369  206.941   39.264  206.941   39.264   0.0000   0.0000  129.962   13.369  ?   ?  0.000000 13.36943 
1 1 1  -22   11   20 o   84.692   16.748   93.274   31.365   93.274   31.365   0.0000   0.0000   84.692   16.748  ?   ?  0.000000 16.74824 
1 1 1  -22   11   21 o  115.080   15.432  169.138   39.687  169.138   39.687   0.0000   0.0000  115.080   15.432  ?   ?  0.000000 15.43211 
1 1 1  -22   11   22 o   79.658   17.770   85.621   31.625   85.621   31.625   0.0000   0.0000   79.658   17.770  ?   ?  0.000000 17.77031 
1 1 1  -22   11   23 o   37.349   13.316   15.849   14.377   35.873   24.955   5.9016   17.589   52.230   17.601   33.386   13.895 18.84333 22.42449 
1 1 1  -22   11   24 o   58.899   12.688   44.754   16.625   23.382   27.681   56.813   20.792   45.947   18.023   65.709   14.217 -19.76209 22.95528 
1 1 1  -22   11   25 o   50.155   10.091   31.597   11.199   0.0000   0.0000   31.597   11.199  ?   ?    50.155   10.091 0.000000 10.09051 
1 1 1  -22   11   26 o   69.753   8.8286   59.365   13.802   0.0000   0.0000   59.365   13.802  ?   ?    69.753   8.8286 0.000000 8.828645 
1 1 1  -22   12    1 o   97.245   7.6479  109.413   16.912  122.209   25.549   99.432   22.564  102.323   11.068   92.208   10.884 10.11532 15.52251 
1 1 1  -22   12    2 o  112.204   7.4568  145.405   19.072  162.335   28.205  131.143   25.887  118.170   10.521  106.070   10.796 12.10008 15.07529 
1 1 1  -22   12    3 f  178.850   7.8757  368.715   32.211  362.297   46.455  374.657   44.703  176.716   11.530  179.831   10.895 -3.115494 15.86317 
1 1 1  -22   12    4 o  193.372   8.1235  431.132   35.931  391.809   51.357  468.833   50.287  183.620   12.271  201.196   10.944 -17.57629 16.44228 
1 1 1  -22   12    5 o   42.138   10.831   21.286   10.520   18.608   14.933   23.925   14.822   41.061   13.611   45.103   13.376 -4.042091 19.08333 
1 1 1  -22   12    6 o  282.434   9.2431  920.869   59.765  873.433   85.645  965.894   83.440  273.894   13.684  288.379   12.652 -14.48471 18.63650 
1 1 1  -22   12    7 o  152.295   7.8006  267.784   27.143  267.089   39.232  268.423   37.594  151.483   11.380  151.965   10.863 -0.4819031 15.73272 
1 1 1  -22   12    8 o  238.937   8.6698  659.245   47.410  686.054   68.569  634.689   65.625  242.842   12.358  233.567   12.300 9.274857 17.43531 
1 1 1  -22   12    9 o  401.595   16.353  1896.61  150.239  1896.61  150.239   0.0000   0.0000  401.595   16.353  ?   ?  0.000000 16.35323 
1 1 1  -22   12   10 o  211.624   8.4197  517.846   40.765  532.472   59.223  504.675   56.198  213.601   12.145  208.027   11.833 5.573074 16.95616 
1 1 1  -22   12   11 o   19.832   9.1587  -7.8095   9.7415   0.0000   0.0000  -7.8095   9.7415  ?   ?    19.832   9.1587 0.000000 9.158711 
1 1 1  -22   12   12 o  186.386   8.3553  402.774   35.610  405.411   51.815  400.413   49.021  185.799   12.233  184.860   11.626 0.9396515 16.87664 
1 1 1  -22   12   13 o  235.037   8.8918  642.110   47.823  647.116   69.431  637.592   65.967  234.128   12.987  232.686   12.412 1.441956 17.96413 
1 1 1  -22   12   14 o   27.139   10.577   5.4217   9.4829 -11.4193   12.949   24.898   13.926   22.361   10.407   45.298   12.830 -22.93677 16.51999 
1 1 1  -22   12   15 o   88.213   8.8615   91.542   17.677   70.998   24.527  113.750   25.501   75.858   14.634   97.600   11.626 -21.74190 18.69018 
1 1 1  -22   12   16 o   63.720   10.353   48.870   14.604   57.332   20.744   40.556   20.563   68.079   13.766   56.885   15.396 11.19422 20.65271 
1 1 1  -22   12   17 o   84.963   10.116   86.159   19.317   66.310   31.989   97.550   24.234   71.250   19.168   89.760   12.084 -18.50969 22.65920 
1 1 1  -22   12   18 o   53.407   12.005   35.397   14.339   8.3392   22.422   54.119   18.651   38.436   15.813   66.074   12.776 -27.63740 20.32943 
1 1 1  -22   12   19 o   79.171   16.274   80.812   28.549   80.812   28.549   0.0000   0.0000   79.171   16.274  ?   ?  0.000000 16.27428 
1 1 1  -22   12   20 o   74.446   16.202   72.300   26.865   72.300   26.865   0.0000   0.0000   74.446   16.202  ?   ?  0.000000 16.20239 
1 1 1  -22   12   21 o   67.397   18.425   61.864   29.276   61.864   29.276   0.0000   0.0000   67.397   18.425  ?   ?  0.000000 18.42458 
1 1 1  -22   12   22 o   50.484   17.976   31.863   26.191   31.863   26.191   0.0000   0.0000   50.484   17.976  ?   ?  0.000000 17.97599 
1 1 1  -22   12   23 o   68.672   18.529   66.058   29.839   66.058   29.839   0.0000   0.0000   68.672   18.529  ?   ?  0.000000 18.52927 
1 1 1  -22   12   24 o   41.551   13.286   21.920   14.296   18.325   23.319   24.085   18.095   42.030   16.525   43.687   14.983 -1.656738 22.30663 
1 1 1  -22   12   25 o   41.527   10.010   21.777   9.4174   47.384   23.800   17.024   10.254   58.232   16.863   36.810   11.174 21.42163 20.22931 
1 1 1  -22   13    1 o  227.836   8.2662  598.127   43.103  639.525   62.363  560.263   59.642  235.012   11.611  219.877   11.876 15.13490 16.60947 
1 1 1  -22   13    2 o  344.442   10.066  1369.26   79.396  1434.86  113.908  1307.28  110.727  351.432   14.168  335.333   14.438 16.09943 20.22803 
1 1 1  -22   13    3 o   99.618   7.6221  114.822   17.274  137.069   25.663   96.393   23.358  108.492   10.447   90.621   11.502 17.87009 15.53881 
1 1 1  -22   13    4 o  109.653   7.5380  138.983   18.833  159.939   27.995  121.658   25.455  117.235   10.528  102.029   11.060 15.20604 15.26966 
1 1 1  -22   13    5 o  111.012   7.6841  142.516   19.435  141.614   28.328  143.318   26.712  110.078   11.390  110.880   10.639 -0.8020782 15.58619 
1 1 1  -22   13    6 o   80.896   8.4758   76.231   15.485   86.038   21.736   66.122   22.067   85.494   11.372   74.347   13.442 11.14640 17.60717 
1 1 1  -22   13    7 o  212.421   8.3693  520.895   40.675  504.663   58.651  535.937   56.459  208.212   12.343  214.800   11.508 -6.587982 16.87542 
1 1 1  -22   13    8 o  103.059   11.651  124.719   27.044  124.719   27.044   0.0000   0.0000  103.059   11.651  ?   ?  0.000000 11.65111 
1 1 1  -22   13    9 o  225.845   8.5775  589.743   44.328  609.909   64.126  571.287   61.345  228.652   12.279  221.318   12.137 7.333954 17.26525 
1 1 1  -22   13   10 o  236.925   12.236  655.964   66.235   0.0000   0.0000  655.964   66.235  ?   ?   236.925   12.236 0.000000 12.23628 
1 1 1  -22   13   11 o  133.590   7.9939  206.987   24.369  216.451   35.520  198.571   33.495  135.782   11.520  130.060   11.348 5.721924 16.17021 
1 1 1  -22   13   12 o  214.765   8.5546  535.413   42.033  581.970   61.494  494.587   57.585  222.546   12.099  205.020   12.309 17.52538 17.25973 
1 1 1  -22   13   13 o   29.518   11.150   7.5235   10.316   6.6948   16.306   8.0766   13.321   33.885   13.654   32.352   12.556 1.533062 18.54976 
1 1 1  -22   13   14 o  129.104   8.1847  194.365   24.099  205.327   34.449  183.859   33.725  131.630   11.533  124.345   11.979 7.284332 16.62827 
1 1 1  -22   13   15 o  127.900   8.2330  191.183   24.011  147.890   34.704  230.941   33.256  110.347   14.036  139.831   10.450 -29.48460 17.49898 
1 1 1  -22   13   16 o   99.465   9.1274  116.763   20.580  132.694   32.877  106.499   26.390  104.120   14.139   93.741   12.599 10.37898 18.93820 
1 1 1  -22   13   17 o   79.075   13.442   77.196   23.496   0.0000   0.0000   77.196   23.496  ?   ?    79.075   13.442 0.000000 13.44211 
1 1 1  -22   13   18 o   80.623   10.124   78.118   18.300   38.244   29.200  103.911   23.485   55.473   19.033   92.671   11.287 -37.19811 22.12835 
1 1 1  -22   13   19 o  124.349   8.8419  183.264   25.041  160.346   37.260  202.143   33.816  113.055   14.726  129.174   11.541 -16.11887 18.70957 
1 1 1  -22   13   20 o   64.592   17.435   55.715   26.412   55.715   26.412   0.0000   0.0000   64.592   17.435  ?   ?  0.000000 17.43458 
1 1 1  -22   13   21 o   67.472   17.470   61.257   27.231   61.257   27.231   0.0000   0.0000   67.472   17.470  ?   ?  0.000000 17.46953 
1 1 1  -22   13   22 o   29.339   13.536 -12.5009   21.207 -12.5009   21.207   0.0000   0.0000   29.339   13.536  ?   ?  0.000000 13.53617 
1 1 1  -22   13   23 o   35.992   15.047   7.5284   20.760   7.5284   20.760   0.0000   0.0000   35.992   15.047  ?   ?  0.000000 15.04677 
1 1 1  -22   13   24 o   47.322   17.669   27.850   25.744   27.850   25.744   0.0000   0.0000   47.322   17.669  ?   ?  0.000000 17.66881 
1 1 1  -22   13   25 o   34.925   11.606   14.773   10.857   11.982   24.953   15.424   12.058   39.794   16.555   35.847   12.233 3.947655 20.58458 
1 1 1  -22   14    1 o  241.596   8.5263  672.778   47.148  647.898   67.768  696.119   65.639  236.310   12.555  245.158   11.713 -8.847473 17.17026 
1 1 1  -22   14    2 o  102.925   7.5204  122.501   17.622  143.663   26.240  105.116   23.783  111.095   10.425   94.753   11.163 16.34232 15.27387 
1 1 1  -22   14    3 o   29.570   10.156   9.1898   8.3143   9.4604   13.351   9.0185   10.626   33.578   12.684   31.148   11.401 2.430122 17.05539 
1 1 1  -22   14    4 o  228.310   8.3832  601.235   43.802  595.771   63.544  606.183   60.462  226.457   12.286  228.604   11.575 -2.146439 16.87983 
1 1 1  -22   14    5 o   63.124   8.9462   46.844   12.584   70.010   20.108   31.931   16.133   76.897   11.781   51.496   13.503 25.40106 17.92014 
1 1 1  -22   14    6 o  115.458   7.6627  154.174   20.167  157.564   29.510  151.204   27.625  116.142   11.223  113.849   10.710 2.292763 15.51350 
1 1 1  -22   14    7 o  356.173   15.119  1485.89  123.168  1485.89  123.168   0.0000   0.0000  356.173   15.119  ?   ?  0.000000 15.11913 
1 1 1  -22   14    8 o  278.382   9.2479  896.668   58.936  855.653   84.719  935.131   82.042  270.421   13.711  283.146   12.671 -12.72546 18.66954 
1 1 1  -22   14    9 o   92.402   11.788  100.893   24.402   0.0000   0.0000  100.893   24.402  ?   ?    92.402   11.788 0.000000 11.78771 
1 1 1  -22   14   10 o  139.848   7.9106  226.660   25.258  230.061   37.221  223.757   34.386  139.997   11.705  138.259   10.938 1.737656 16.02010 
1 1 1  -22   14   11 o   96.604   8.3315  108.838   18.271   90.818   26.475  125.224   25.246   86.838   13.757  103.095   10.844 -16.25748 17.51762 
1 1 1  -22   14   12 o   38.203   11.886   17.082   11.515   43.986   17.554  -3.2404   15.257   59.969   13.133   28.102   12.333 31.86627 18.01608 
1 1 1  -22   14   13 o   82.768   8.7900   80.539   16.424   64.802   24.510   93.362   22.125   72.353   15.258   88.555   11.145 -16.20278 18.89517 
1 1 1  -22   14   14 o  170.436   8.3195  338.802   32.407  305.486   47.646  367.482   44.208  159.773   13.124  176.409   10.986 -16.63583 17.11534 
1 1 1  -22   14   15 o  155.595   8.4802  283.245   30.134  282.200   45.708  284.049   40.077  153.164   13.145  154.570   11.390 -1.406113 17.39313 
1 1 1  -22   14   16 o   95.597   9.0029  107.983   19.498  123.344   31.122   98.059   25.015  100.280   13.912   89.827   12.485 10.45250 18.69276 
1 1 1  -22   14   17 o   27.655   11.429   3.1966   11.783   5.7415   21.206   2.0599   14.172   36.486   15.227   29.256   12.344 7.230526 19.60172 
1 1 1  -22   14   18 o  127.019   8.8379  190.872   25.574  164.025   39.456  210.321   33.584  114.118   15.481  132.153   11.191 -18.03492 19.10210 
1 1 1  -22   14   19 o   62.377   16.386   51.044   23.730   51.044   23.730   0.0000   0.0000   62.377   16.386  ?   ?  0.000000 16.38590 
1 1 1  -22   14   20 o   94.140   9.3420  106.225   19.895  100.723   30.224  110.431   26.429   88.458   15.468   94.432   12.516 -5.974144 19.89721 
1 1 1  -22   14   21 o   38.215   15.764   9.4968   22.362   9.4968   22.362   0.0000   0.0000   38.215   15.764  ?   ?  0.000000 15.76450 
1 1 1  -22   14   22 o   56.951   18.393   44.433   27.350   44.433   27.350   0.0000   0.0000   56.951   18.393  ?   ?  0.000000 18.39288 
1 1 1  -22   14   23 o   49.837   17.993   32.122   26.340   32.122   26.340   0.0000   0.0000   49.837   17.993  ?   ?  0.000000 17.99306 
1 1 1  -22   14   24 o   68.052   18.866   66.682   30.455   66.682   30.455   0.0000   0.0000   68.052   18.866  ?   ?  0.000000 18.86632 
1 1 1  -22   15    1 o  117.167   7.5771  158.584   20.243  177.719   29.321  141.156   27.982  123.658   10.441  109.969   11.258 13.68976 15.35437 
1 1 1  -22   15    2 o  148.049   7.6389  252.884   25.838  255.193   37.491  250.795   35.660  148.190   11.117  146.982   10.655 1.207535 15.39895 
1 1 1  -22   15    3 o  219.238   8.2602  554.396   41.441  592.333   60.019  519.831   57.289  225.946   11.626  211.576   11.859 14.37001 16.60740 
1 1 1  -22   15    4 o  234.435   8.5241  634.218   45.735  593.444   66.095  671.672   63.349  225.800   12.821  240.610   11.518 -14.80965 17.23548 
1 1 1  -22   15    5 o  104.168   7.7922  125.663   18.473  152.111   27.830  104.831   24.699  114.183   10.759   94.434   11.656 19.74854 15.86234 
1 1 1  -22   15    6 o  100.657   11.608  119.008   26.296  119.008   26.296   0.0000   0.0000  100.657   11.608  ?   ?  0.000000 11.60820 
1 1 1  -22   15    7 o   92.116   7.9774   98.580   16.680   84.615   25.152  109.543   22.286   84.183   13.488   96.752   10.201 -12.56893 16.91139 
1 1 1  -22   15    8 o  141.777   7.7043  232.568   24.946  246.186   36.576  220.725   34.111  145.177   11.074  137.459   10.914 7.718262 15.54842 
1 1 1  -22   15    9 o   34.445   10.337   13.921   8.8112   12.517   15.164   14.637   10.826   36.715   13.589   35.896   11.570 0.8186989 17.84726 
1 1 1  -22   15   10 o  226.518   8.5626  595.164   44.384  662.016   64.868  536.317   60.860  237.612   11.947  213.585   12.484 24.02794 17.27957 
1 1 1  -22   15   11 o  105.968   8.0683  130.828   19.453  110.439   28.897  147.725   26.305   95.861   13.525  112.081   10.355 -16.22012 17.03390 
1 1 1  -22   15   12 o   81.059   8.6160   77.173   15.766   65.719   23.202   86.999   21.489   73.186   14.342   85.442   11.243 -12.25632 18.22377 
1 1 1  -22   15   13 o  109.269   8.1858  139.543   20.356  170.633   30.538  114.684   27.307  119.931   11.238   97.717   12.474 22.21334 16.79004 
1 1 1  -22   15   14 o  115.323   8.2583  155.668   21.688  151.522   33.593  158.631   28.400  111.933   13.355  115.568   10.846 -3.634659 17.20437 
1 1 1  -22   15   15 o   63.743   9.9767   48.851   14.101   51.867   24.743   47.400   17.160   63.767   16.723   62.024   12.501 1.742722 20.87907 
1 1 1  -22   15   16 o   91.041   8.9796   98.172   18.497   91.765   29.931  102.131   23.528   85.189   15.911   91.998   11.400 -6.809387 19.57356 
1 1 1  -22   15   17 o  102.934   11.490  128.178   26.652   0.0000   0.0000  128.178   26.652  ?   ?   102.934   11.490 0.000000 11.49022 
1 1 1  -22   15   18 o  119.007   8.9938  168.122   24.355  209.462   39.866  143.505   30.764  130.210   13.554  108.090   12.654 22.12036 18.54278 
1 1 1  -22   15   19 o   27.275   11.081   4.2727   10.840  -2.7555   20.730   6.9178   12.718   32.396   14.290   30.591   12.148 1.805239 18.75627 
1 1 1  -22   15   20 o   50.736   12.662   32.701   14.680   19.380   23.325   41.438   18.890   43.459   16.682   56.566   14.501 -13.10702 22.10340 
1 1 1  -22   15   21 o   75.864   10.301   70.392   17.452  101.441   28.097   50.888   22.269   89.022   14.248   61.924   15.675 27.09880 21.18307 
1 1 1  -22   15   22 f   45.931   12.720   27.156   13.851 -12.2273   25.205   44.196   16.579   32.201   14.821   58.647   12.700 -26.44563 19.51786 
1 1 1  -22   15   23 o   97.563   16.951  129.053   36.538  129.053   36.538   0.0000   0.0000   97.563   16.951  ?   ?  0.000000 16.95117 
1 1 1  -22   16    1 o  106.342   11.290  132.185   27.104  132.185   27.104   0.0000   0.0000  106.342   11.290  ?   ?  0.000000 11.29019 
1 1 1  -22   16    2 f  132.510   7.6984  202.801   23.285  164.348   34.142  236.237   31.838  118.380   12.783  142.738   9.7891 -24.35824 16.10104 
1 1 1  -22   16    3 o  247.848   12.028  713.414   68.135   0.0000   0.0000  713.414   68.135  ?   ?   247.848   12.028 0.000000 12.02773 
1 1 1  -22   16    4 o  142.239   7.6962  233.682   25.002  227.942   36.491  238.762   34.325  139.821   11.486  143.313   10.521 -3.492233 15.57602 
1 1 1  -22   16    5 o  194.718   11.943  441.715   53.053  441.715   53.053   0.0000   0.0000  194.718   11.943  ?   ?  0.000000 11.94253 
1 1 1  -22   16    6 o   18.133   8.2921  -5.2797   7.7187   3.5437   9.9836 -18.3910   12.170   26.417   10.670   19.323   9.3025 7.094166 14.15578 
1 1 1  -22   16    7 o  102.883   7.8791  122.855   18.442  126.516   27.509  119.866   24.854  103.636   11.788  101.042   10.902 2.594460 16.05680 
1 1 1  -22   16    8 o   58.699   8.6995   40.705   11.353   35.176   17.533   44.695   14.897   53.758   14.067   61.083   11.045 -7.324963 17.88511 
1 1 1  -22   16    9 o  139.537   7.7932  225.792   24.830  229.295   36.955  222.910   33.525  139.633   11.651  137.941   10.685 1.692322 15.80857 
1 1 1  -22   16   10 o  147.607   7.8668  252.953   26.524  272.908   39.394  236.407   35.872  152.307   11.365  141.777   11.126 10.52977 15.90432 
1 1 1  -22   16   11 o  109.542   7.9782  139.846   19.897  132.778   29.604  145.669   26.872  105.470   12.486  111.103   10.682 -5.633110 16.43185 
1 1 1  -22   16   12 o   82.579   8.2798   80.030   15.463   86.627   23.276   74.818   20.689   84.814   12.332   78.873   11.805 5.940681 17.07145 
1 1 1  -22   16   13 o   25.879   9.9409   5.3810   8.2871  -1.7415   17.154   7.5493   9.4648   30.380   13.209   28.739   10.717 1.640839 17.00978 
1 1 1  -22   16   14 o  133.992   8.2358  210.136   25.176  202.856   39.245  215.227   32.818  129.466   13.417  134.660   10.720 -5.193756 17.17362 
1 1 1  -22   16   15 o   81.142   9.2322   78.239   16.868   67.970   27.674   84.311   21.278   72.764   16.913   83.527   11.410 -10.76221 20.40170 
1 1 1  -22   16   16 o   57.710   10.927   40.813   13.927   51.010   24.097   35.699   17.066   62.839   16.514   53.198   13.858 9.641190 21.55834 
1 1 1  -22   16   17 o  118.389   8.8024  165.974   23.719  186.668   38.637  153.459   30.047  122.736   13.981  112.372   11.842 10.36355 18.32194 
1 1 1  -22   16   18 o   25.118   9.8412   4.7474   8.2454 -44.6695   22.588   12.345   8.8566   23.709   11.682   32.428   10.466 -8.718691 15.68494 
1 1 1  -22   16   19 o   54.813   11.552   37.529   14.057   46.045   25.307   33.729   16.904   58.910   17.480   51.316   13.989 7.594349 22.38845 
1 1 1  -22   16   20 o   93.970   9.0996  105.890   19.357  103.066   31.450  107.613   24.561   88.828   16.035   93.423   11.726 -4.595711 19.86444 
1 1 1  -22   16   21 o   28.958   11.317   6.9719   10.881   24.022   20.801   0.5487   12.767   44.635   16.005   26.771   11.517 17.86474 19.71839 
1 1 1  -22   16   22 o  123.343   9.0992  183.257   25.548  206.488   41.773  169.376   32.291  126.292   14.703  116.279   12.300 10.01315 19.16944 
1 1 1  -22   16   23 o   48.833   17.998   30.039   26.554   30.039   26.554   0.0000   0.0000   48.833   17.998  ?   ?  0.000000 17.99830 
1 1 1  -22   17    1 o  123.237   11.166  177.076   31.205  177.076   31.205   0.0000   0.0000  123.237   11.166  ?   ?  0.000000 11.16645 
1 1 1  -22   17    3 o   86.491   12.479   88.571   24.028   88.571   24.028   0.0000   0.0000   86.491   12.479  ?   ?  0.000000 12.47880 
1 1 1  -22   17    4 o  227.845   12.400  605.099   64.526  605.099   64.526   0.0000   0.0000  227.845   12.400  ?   ?  0.000000 12.40030 
1 1 1  -22   17    5 o  114.967   7.7748  153.097   20.370  151.533   30.397  154.372   27.445  113.597   11.846  114.951   10.532 -1.354500 15.85101 
1 1 1  -22   17    6 o   96.526   7.8610  108.229   17.244  111.661   25.438  105.311   23.457   97.308   11.634   94.600   11.022 2.707527 16.02606 
1 1 1  -22   17    7 o  145.596   7.8421  245.553   26.078  261.471   38.163  231.610   35.718  149.453   11.221  140.625   11.171 8.827576 15.83359 
1 1 1  -22   17    8 o  221.350   8.4887  568.209   42.995  501.689   62.466  628.090   59.267  206.222   13.284  231.760   11.188 -25.53790 17.36775 
1 1 1  -22   17    9 o   86.964   8.2489   88.402   16.248   89.639   23.253   87.222   22.714   86.654   12.030   85.489   11.913 1.164238 16.93018 
1 1 1  -22   17   10 o   86.893   8.4039   88.430   16.532   78.643   24.245   96.933   22.600   80.496   13.624   90.317   11.152 -9.821213 17.60649 
1 1 1  -22   17   11 o   40.923   10.098   20.355   9.4149   23.146   14.435   18.289   12.420   43.897   13.244   39.431   12.356 4.465523 18.11262 
1 1 1  -22   17   12 o  120.120   8.2473  168.684   22.573  209.823   36.357  142.881   28.795  132.625   12.091  109.416   11.659 23.20886 16.79666 
1 1 1  -22   17   13 f  217.785   8.7219  554.908   43.457  609.174   64.840  510.654   58.554  225.769   12.578  206.767   12.410 19.00185 17.66950 
1 1 1  -22   17   14 o  137.925   8.1183  222.806   25.555  270.017   39.465  188.715   33.536  150.305   11.542  125.395   11.805 24.91087 16.50996 
1 1 1  -22   17   15 o   85.004   8.6893   85.598   16.695   98.306   26.826   77.566   21.328   89.247   13.536   79.696   12.049 9.550446 18.12233 
1 1 1  -22   17   16 o  115.829   8.5035  158.439   22.422  204.963   35.995  128.941   28.662  129.889   12.233  102.709   12.425 27.18001 17.43639 
1 1 1  -22   17   17 o   63.818   10.508   49.740   14.839   80.130   27.178   36.833   17.712   78.983   15.564   53.699   14.181 25.28416 21.05539 
1 1 1  -22   17   18 o   66.414   9.8761   53.521   14.580   37.827   26.839   60.090   17.365   54.319   18.252   69.926   11.212 -15.60664 21.42076 
1 1 1  -22   17   19 o   96.496   9.1702  111.522   20.042  105.459   34.660  114.568   24.566   89.007   17.610   96.779   11.284 -7.772865 20.91525 
1 1 1  -22   17   20 o   63.784   10.239   50.055   14.465   46.305   23.786   52.256   18.222   58.605   16.824   64.037   12.859 -5.431602 21.17549 
1 1 1  -22   17   21 o   77.837   9.7458   73.912   17.010   95.901   28.693   61.997   21.122   85.484   15.199   69.163   13.806 16.32172 20.53271 
1 1 1  -22   17   22 o   25.825   12.293 -21.2923   19.983 -21.2923   19.983   0.0000   0.0000   25.825   12.293  ?   ?  0.000000 12.29289 
1 1 1  -22   18    1 o  183.974   11.484  393.541   48.194  393.541   48.194   0.0000   0.0000  183.974   11.484  ?   ?  0.000000 11.48440 
1 1 1  -22   18    2 o  156.054   11.272  283.654   40.054  283.654   40.054   0.0000   0.0000  156.054   11.272  ?   ?  0.000000 11.27218 
1 1 1  -22   18    3 o   52.815   13.681   33.743   16.696   33.743   16.696   0.0000   0.0000   52.815   13.681  ?   ?  0.000000 13.68136 
1 1 1  -22   18    4 o  177.094   11.586  365.954   46.780  365.954   46.780   0.0000   0.0000  177.094   11.586  ?   ?  0.000000 11.58639 
1 1 1  -22   18    5 o  100.860   11.647  119.911   26.435  119.911   26.435   0.0000   0.0000  100.860   11.647  ?   ?  0.000000 11.64677 
1 1 1  -22   18    6 o   66.527   11.734   53.074   17.242   0.0000   0.0000   53.074   17.242  ?   ?    66.527   11.734 0.000000 11.73436 
1 1 1  -22   18    7 o  162.610   7.9326  306.572   29.481  275.871   42.916  334.009   40.569  152.984   12.342  169.033   10.522 -16.04930 16.21789 
1 1 1  -22   18    8 f   63.788   9.0529   48.163   12.867   58.003   19.424   40.471   17.175   69.217   12.710   57.494   13.296 11.72257 18.39363 
1 1 1  -22   18    9 o  137.339   8.0127  219.425   25.118  192.545   36.477  243.663   34.638  127.200   12.678  143.992   10.567 -16.79141 16.50423 
1 1 1  -22   18   10 o  170.556   8.1909  338.709   31.932  278.109   46.519  392.703   43.911  152.470   13.447  182.772   10.525 -30.30244 17.07582 
1 1 1  -22   18   11 o   44.936   12.587   24.669   13.480   48.751   23.176   12.356   16.572   62.276   16.112   37.161   14.110 25.11432 21.41757 
1 1 1  -22   18   12 o  158.314   8.3745  293.051   30.285  309.512   46.159  280.609   40.130  160.738   12.628  153.586   11.481 7.152115 17.06684 
1 1 1  -22   18   13 o  156.042   8.4306  285.331   30.046  287.509   45.881  283.695   39.756  154.301   13.094  154.254   11.321 0.4751587E-01 17.31004 
1 1 1  -22   18   14 o   65.449   9.4489   51.386   13.767   82.548   22.964   33.902   17.201   82.077   12.607   51.929   14.092 30.14775 18.90871 
1 1 1  -22   18   15 o   85.385   8.8420   86.618   17.057  116.182   28.350   69.845   21.355   97.193   13.054   75.092   12.868 22.10073 18.32984 
1 1 1  -22   18   16 o   70.691   9.3818   60.056   14.829   46.724   25.910   66.550   18.083   59.663   17.683   73.866   11.015 -14.20308 20.83321 
1 1 1  -22   18   17 o   70.498   9.3782   59.830   14.781   30.542   25.768   74.191   18.045   50.290   17.838   78.264   10.308 -27.97418 20.60204 
1 1 1  -22   18   18 o   48.098   10.706   28.785   11.500  -5.5947   25.288   37.749   12.913   34.666   15.507   55.287   10.574 -20.62142 18.76918 
1 1 1  -22   18   19 o  103.619   9.1039  128.746   21.406  174.712   36.371  104.388   26.477  117.741   13.733   91.142   13.044 26.59861 18.93992 
1 1 1  -22   18   20 o   28.850   10.883   7.9173   9.8198  -2.9815   20.558   11.139   11.177   31.818   14.123   32.275   11.712 -0.4568787 18.34738 
1 1 1  -22   18   21 o   55.765   17.425   42.450   24.718   42.450   24.718   0.0000   0.0000   55.765   17.425  ?   ?  0.000000 17.42483 
1 1 1  -22   19    1 o  172.365   11.553  346.189   45.388  346.189   45.388   0.0000   0.0000  172.365   11.553  ?   ?  0.000000 11.55342 
1 1 1  -22   19    2 o  202.906   11.823  479.981   54.756  479.981   54.756   0.0000   0.0000  202.906   11.823  ?   ?  0.000000 11.82287 
1 1 1  -22   19    3 o   22.959   10.493  -8.1957   12.337  -8.1957   12.337   0.0000   0.0000   22.959   10.493  ?   ?  0.000000 10.49296 
1 1 1  -22   19    4 o  131.143   11.533  201.746   34.320  201.746   34.320   0.0000   0.0000  131.143   11.533  ?   ?  0.000000 11.53319 
1 1 1  -22   19    6 o  139.105   11.511  227.659   36.378  227.659   36.378   0.0000   0.0000  139.105   11.511  ?   ?  0.000000 11.51058 
1 1 1  -22   19    7 o  122.553   11.748  177.594   32.602  177.594   32.602   0.0000   0.0000  122.553   11.748  ?   ?  0.000000 11.74790 
1 1 1  -22   19    8 o  181.140   8.1165  381.366   33.618  345.837   48.984  413.003   46.223  170.811   12.598  187.536   10.797 -16.72571 16.59197 
1 1 1  -22   19    9 o   80.615   8.3203   76.307   15.156   68.357   21.663   83.929   21.211   74.948   13.084   83.782   11.334 -8.834244 17.31053 
1 1 1  -22   19   10 o   74.562   9.1663   65.838   15.338   49.978   24.581   75.951   19.629   62.952   16.743   79.624   11.051 -16.67209 20.06149 
1 1 1  -22   19   11 o   88.376   8.9731   92.175   17.927  131.102   29.544   69.488   22.555  104.254   12.618   75.158   13.591 29.09641 18.54520 
1 1 1  -22   19   12 o   74.279   9.8958   65.967   16.432   99.272   27.154   46.727   20.640   89.975   13.588   60.885   14.909 29.09015 20.17174 
1 1 1  -22   19   13 o   43.962   12.282   23.864   12.853   23.810   22.126   23.891   15.790   46.142   16.512   44.360   13.936 1.782742 21.60703 
1 1 1  -22   19   14 o   34.727   11.769   13.667   11.159   41.969   17.767  -4.7696   14.340   57.676   13.651   26.204   11.703 31.47207 17.98102 
1 1 1  -22   19   15 o  101.849   8.6927  122.952   20.102  136.561   31.552  113.653   26.080  105.118   13.397   96.448   12.058 8.670044 18.02473 
1 1 1  -22   19   16 o   87.919   9.3155   92.439   18.490   76.169   30.305  102.088   23.337   75.803   17.753   91.554   11.363 -15.75061 21.07798 
1 1 1  -22   19   17 o   44.859   12.494   25.308   13.322   35.202   21.836   19.442   16.814   52.281   16.384   41.067   14.423 11.21437 21.82788 
1 1 1  -22   19   18 o   65.361   10.668   52.618   15.433   74.755   26.327   41.027   19.050   75.528   15.717   56.102   14.654 19.42573 21.48925 
1 1 1  -22   19   19 o   39.879   12.400   19.793   12.533   52.071   25.761   9.7841   14.346   61.757   17.436   33.314   13.002 28.44316 21.75016 
1 1 1  -22   19   20 o   57.962   11.337   42.273   14.524   37.838   27.490   43.990   17.106   53.289   18.460   58.381   13.104 -5.092499 22.63796 
1 1 1  -22   20    1 o  186.254   11.610  404.795   49.327  404.795   49.327   0.0000   0.0000  186.254   11.610  ?   ?  0.000000 11.61038 
1 1 1  -22   20    2 o  146.051   7.4931  246.720   25.004  242.321   37.234  250.333   33.745  143.898   11.380  146.585   10.104 -2.688004 15.21796 
1 1 1  -22   20    3 o  141.836   11.473  235.888   36.987  235.888   36.987   0.0000   0.0000  141.836   11.473  ?   ?  0.000000 11.47334 
1 1 1  -22   20    5 o   34.625   13.310   9.7290   14.864   9.7290   14.864   0.0000   0.0000   34.625   13.310  ?   ?  0.000000 13.31020 
1 1 1  -22   20    6 o  102.338   11.950  124.495   27.507  124.495   27.507   0.0000   0.0000  102.338   11.950  ?   ?  0.000000 11.94952 
1 1 1  -22   20    7 o  180.819   11.927  386.297   49.162  386.297   49.162   0.0000   0.0000  180.819   11.927  ?   ?  0.000000 11.92675 
1 1 1  -22   20    8 o   55.666   13.332   38.227   16.789   38.227   16.789   0.0000   0.0000   55.666   13.332  ?   ?  0.000000 13.33200 
1 1 1  -22   20    9 o   80.827   14.646   80.591   26.140   80.591   26.140   0.0000   0.0000   80.827   14.646  ?   ?  0.000000 14.64648 
1 1 1  -22   20   10 o   81.785   9.1029   79.136   16.778   47.961   27.273   98.118   21.281   61.479   18.122   90.766   10.416 -29.28780 20.90213 
1 1 1  -22   20   11 o   45.689   12.975   25.719   14.223   65.126   24.808   6.4215   17.360   71.847   15.517   34.235   13.980 37.61221 20.88570 
1 1 1  -22   20   12 o   48.918   12.238   29.739   13.689   36.540   22.895   25.955   17.078   53.942   16.757   46.121   14.494 7.820965 22.15569 
1 1 1  -22   20   13 o   75.526   9.8518   68.489   16.651   74.190   27.380   65.144   20.976   76.024   16.206   72.415   13.118 3.608322 20.84981 
1 1 1  -22   20   14 o  117.534   8.4831  163.173   22.703  166.786   35.620  160.701   29.463  116.210   13.629  115.342   11.287 0.8674088 17.69613 
1 1 1  -22   20   15 f  104.034   11.421  131.424   26.790   0.0000   0.0000  131.424   26.790  ?   ?   104.034   11.421 0.000000 11.42062 
1 1 1  -22   20   16 f   40.630   11.986   20.435   11.927   10.862   20.458   25.364   14.679   37.998   15.300   44.964   13.306 -6.965740 20.27645 
1 1 1  -22   20   17 o   43.271   12.364   23.568   12.876   35.203   23.863   18.789   15.293   52.175   17.202   39.961   13.772 12.21365 22.03609 
1 1 1  -22   20   18 o   78.971   9.8232   75.805   17.400   84.831   29.949   71.205   21.379   79.542   16.943   75.022   12.895 4.520470 21.29238 
1 1 1  -22   20   19 o   35.903   12.347   15.079   12.290   23.901   24.809   12.209   14.148   45.706   17.285   34.699   13.069 11.00644 21.66955 
1 1 1  -22   20   20 o   37.186   15.894   5.3848   24.025   5.3848   24.025   0.0000   0.0000   37.186   15.894  ?   ?  0.000000 15.89424 
1 1 1  -22   21    1 o  193.141   7.8989  431.610   34.900  440.085   51.905  424.618   47.148  193.952   11.729  190.788   10.824 3.163544 15.96028 
1 1 1  -22   21    2 o   60.392   8.6215   43.053   11.598   35.529   18.047   48.345   15.137   53.968   14.343   63.609   10.764 -9.640556 17.93315 
1 1 1  -22   21    3 o  153.032   10.240  273.812   35.716   0.0000   0.0000  273.812   35.716  ?   ?   153.032   10.240 0.000000 10.23958 
1 1 1  -22   21    4 o   70.363   7.8810   58.016   12.494   63.368   19.475   54.273   16.288   72.578   12.133   67.349   10.924 5.229439 16.32577 
1 1 1  -22   21    5 o   44.525   13.413   23.720   14.816   23.720   14.816   0.0000   0.0000   44.525   13.413  ?   ?  0.000000 13.41332 
1 1 1  -22   21    6 o   64.165   13.654   50.606   19.467   50.606   19.467   0.0000   0.0000   64.165   13.654  ?   ?  0.000000 13.65407 
1 1 1  -22   21    7 o   58.921   13.281   42.795   17.508   42.795   17.508   0.0000   0.0000   58.921   13.281  ?   ?  0.000000 13.28063 
1 1 1  -22   21    8 o   42.072   15.477   17.856   19.620   17.856   19.620   0.0000   0.0000   42.072   15.477  ?   ?  0.000000 15.47710 
1 1 1  -22   21    9 o  125.660   12.678  189.915   36.023  189.915   36.023   0.0000   0.0000  125.660   12.678  ?   ?  0.000000 12.67837 
1 1 1  -22   21   10 o   41.745   15.451   17.678   19.606   17.678   19.606   0.0000   0.0000   41.745   15.451  ?   ?  0.000000 15.45112 
1 1 1  -22   21   11 o   99.682   8.8176  117.398   19.942  116.000   31.572  118.326   25.723   96.616   14.719   99.048   11.545 -2.431992 18.70631 
1 1 1  -22   21   12 o  117.801   8.5291  163.662   22.877  130.239   35.821  186.685   29.730  101.529   15.913  124.991   10.472 -23.46171 19.04929 
1 1 1  -22   21   13 o   45.246   12.223   25.545   12.976   34.983   24.821   21.996   15.221   52.844   17.549   42.621   13.718 10.22315 22.27410 
1 1 1  -22   21   14 o   74.767   9.8566   67.383   16.483   57.153   27.213   73.311   20.716   65.711   17.680   77.129   12.115 -11.41788 21.43251 
1 1 1  -22   21   15 o   73.278   9.5789   64.727   15.706   54.177   24.414   72.176   20.516   64.198   16.500   76.393   12.119 -12.19509 20.47214 
1 1 1  -22   21   16 o   89.834   9.0513   96.665   18.386   77.310   28.492  110.476   24.069   76.422   16.729   95.024   11.268 -18.60157 20.16960 
1 1 1  -22   21   17 o   92.873   9.3197  103.856   19.574  121.768   31.094   92.098   25.192   97.678   14.311   85.342   13.311 12.33610 19.54421 
1 1 1  -22   21   18 o   28.922   11.731   5.3636   12.127  -8.1276   21.729   11.466   14.614   30.999   14.073   34.508   13.215 -3.509478 19.30525 
1 1 1  -22   21   19 o   56.424   18.756   43.396   28.351   43.396   28.351   0.0000   0.0000   56.424   18.756  ?   ?  0.000000 18.75574 
1 1 1  -22   22    1 o   23.123   8.8806   4.1646   6.6128 -17.9470   11.825   14.225   7.9765   18.984   9.1470   34.509   9.6880 -15.52451 13.32389 
1 1 1  -22   22    2 o  222.558   11.266  580.663   57.294   0.0000   0.0000  580.663   57.294  ?   ?   222.558   11.266 0.000000 11.26625 
1 1 1  -22   22    3 o  120.674   7.3871  169.089   20.338  196.648   31.334  149.025   26.735  129.314   10.665  112.509   10.486 16.80499 14.95636 
1 1 1  -22   22    4 o   86.421   7.5916   87.169   14.888   98.600   23.591   79.604   19.192   90.945   11.578   81.884   10.463 9.060768 15.60475 
1 1 1  -22   22    5 o   92.449   7.7731   99.837   16.321   81.154   24.884  113.943   21.622   81.589   13.795   98.315   9.7206 -16.72526 16.87619 
1 1 1  -22   22    6 o  155.230   11.813  286.101   41.722  286.101   41.722   0.0000   0.0000  155.230   11.813  ?   ?  0.000000 11.81312 
1 1 1  -22   22    7 o  171.921   12.523  352.982   49.018  352.982   49.018   0.0000   0.0000  171.921   12.523  ?   ?  0.000000 12.52321 
1 1 1  -22   22    8 o   32.943   14.186  -0.0004   19.408  -0.0004   19.408   0.0000   0.0000   32.943   14.186  ?   ?  0.000000 14.18645 
1 1 1  -22   22    9 o   62.661   16.039   50.007   23.134   50.007   23.134   0.0000   0.0000   62.661   16.039  ?   ?  0.000000 16.03884 
1 1 1  -22   22   10 o  112.488   13.017  154.188   32.949  154.188   32.949   0.0000   0.0000  112.488   13.017  ?   ?  0.000000 13.01722 
1 1 1  -22   22   11 o   74.837   16.242   71.989   27.063   71.989   27.063   0.0000   0.0000   74.837   16.242  ?   ?  0.000000 16.24186 
1 1 1  -22   22   12 f   43.747   11.812   23.800   12.121   29.692   22.360   21.348   14.424   49.319   16.660   41.950   13.338 7.369232 21.34158 
1 1 1  -22   22   13 o   29.253   11.413   6.8107   11.051  -3.2461   21.743   10.314   12.832   33.121   14.622   33.021   12.444 0.9969330E-01 19.20016 
1 1 1  -22   22   14 o   35.133   12.249   13.798   12.113   0.6630   22.821   18.950   14.292   35.221   15.275   39.943   13.318 -4.721710 20.26591 
1 1 1  -22   22   15 o   74.021   9.8012   66.391   16.223   25.227   25.929   92.874   20.797   47.282   17.716   87.369   10.600 -40.08706 20.64538 
1 1 1  -22   22   16 o   56.808   11.665   40.573   14.682   44.256   23.561   38.235   18.772   57.505   16.815   54.090   14.740 3.415154 22.36049 
1 1 1  -22   22   17 o   49.897   12.020   31.701   13.584   18.961   24.760   37.187   16.248   43.418   17.041   53.654   13.282 -10.23526 21.60569 
1 1 1  -22   22   18 o   51.419   17.164   34.658   23.739   34.658   23.739   0.0000   0.0000   51.419   17.164  ?   ?  0.000000 17.16447 
1 1 1  -22   23    1 o  218.979   11.091  562.538   55.495   0.0000   0.0000  562.538   55.495  ?   ?   218.979   11.091 0.000000 11.09089 
1 1 1  -22   23    2 o   30.230   9.9004   10.274   7.9095   13.425   14.284   8.8805   9.4987   36.600   13.245   29.962   10.807 6.638079 17.09444 
1 1 1  -22   23    3 o   21.856   9.7613  -3.9329   9.9770  -3.9329   9.9770   0.0000   0.0000   21.856   9.7613  ?   ?  0.000000 9.761254 
1 1 1  -22   23    4 f  242.991   8.7152  688.489   48.469  582.609   71.165  780.097   66.195  220.431   14.158  257.231   11.253 -36.80019 18.08490 
1 1 1  -22   23    5 o   33.763   10.434   13.397   8.8900   9.2224   14.381   15.979   11.310   33.747   13.060   37.024   11.815 -3.276371 17.61170 
1 1 1  -22   23    6 o   11.828   5.9074 -17.6153   6.5763 -12.8968   12.107 -19.5902   7.8326   20.793   9.7995   13.218   6.5767 7.575147 11.80183 
1 1 1  -22   23    7 f   65.809   9.4354   51.760   13.828   62.178   25.482   47.411   16.463   69.997   16.201   62.193   11.981 7.803596 20.15000 
1 1 1  -22   23    8 o   71.862   15.601   65.417   24.962   65.417   24.962   0.0000   0.0000   71.862   15.601  ?   ?  0.000000 15.60083 
1 1 1  -22   23    9 o   74.154   15.318   69.665   25.177   69.665   25.177   0.0000   0.0000   74.154   15.318  ?   ?  0.000000 15.31776 
1 1 1  -22   23   10 o   27.005   12.218  -7.4024   16.205  -7.4024   16.205   0.0000   0.0000   27.005   12.218  ?   ?  0.000000 12.21767 
1 1 1  -22   23   11 f   18.899   9.3335 -31.4002   14.700 -31.4002   14.700   0.0000   0.0000   18.899   9.3335  ?   ?  0.000000 9.333468 
1 1 1  -22   23   12 o   52.393   16.882   34.768   23.051   34.768   23.051   0.0000   0.0000   52.393   16.882  ?   ?  0.000000 16.88235 
1 1 1  -22   23   13 f   57.452   10.254   40.435   13.010   31.157   23.689   44.441   15.568   50.165   17.146   59.751   11.785 -9.586067 20.80497 
1 1 1  -22   23   14 o   16.963   7.8962  -6.4705   7.4621  -8.1480   18.404  -6.1405   8.1632   28.513   12.948   18.143   8.3807 10.36954 15.42336 
1 1 1  -22   23   15 o  140.610   8.2851  234.623   26.588  281.920   42.275  203.673   34.198  151.172   12.305  128.805   11.709 22.36700 16.98606 
1 1 1  -22   23   16 o   45.644   10.993   26.235   11.365   57.458   19.881   11.080   13.851   66.937   13.424   33.848   12.889 33.08886 18.60968 
1 1 1  -22   23   17 o   37.921   15.378   11.149   20.832   11.149   20.832   0.0000   0.0000   37.921   15.378  ?   ?  0.000000 15.37800 
1 1 1  -22   24    1 o   44.865   8.7519   24.197   8.6781   14.989   13.553   30.596   11.298   37.285   12.959   50.295   10.149 -13.01065 16.46022 
1 1 1  -22   24    2 o   91.785   7.3211   98.248   15.277  100.180   23.943   96.921   19.840   91.512   11.679   90.576   9.7064 0.9364319 15.18586 
1 1 1  -22   24    3 o  171.314   7.7512  341.611   30.362  349.637   45.616  335.227   40.684  171.689   11.659  168.600   10.579 3.088821 15.74343 
1 1 1  -22   24    4 o  134.525   7.4927  210.837   23.016  209.459   35.176  211.869   30.435  132.569   11.694  134.027   9.9771 -1.458694 15.37203 
1 1 1  -22   24    5 o   52.629   10.104   33.593   11.747   50.080   19.668   24.450   14.646   63.427   13.910   44.778   13.301 18.64964 19.24568 
1 1 1  -22   24    6 o  114.370   7.8905  153.200   20.561  166.227   32.664  144.651   26.462  117.423   12.317  110.173   10.608 7.249413 16.25579 
1 1 1  -22   24    7 o   74.481   9.0889   66.027   15.198   85.078   26.855   57.051   18.433   82.514   14.738   68.139   12.251 14.37448 19.16497 
1 1 1  -22   24    8 o   88.065   15.237   97.587   29.648   97.587   29.648   0.0000   0.0000   88.065   15.237  ?   ?  0.000000 15.23725 
1 1 1  -22   24    9 o   37.959   14.764   12.555   18.447   12.555   18.447   0.0000   0.0000   37.959   14.764  ?   ?  0.000000 14.76388 
1 1 1  -22   24   10 o   97.341   13.790  117.726   29.911  117.726   29.911   0.0000   0.0000   97.341   13.790  ?   ?  0.000000 13.78964 
1 1 1  -22   24   11 o   88.634   14.503   98.922   28.450   98.922   28.450   0.0000   0.0000   88.634   14.503  ?   ?  0.000000 14.50255 
1 1 1  -22   24   12 o   85.067   15.538   92.928   29.185   92.928   29.185   0.0000   0.0000   85.067   15.538  ?   ?  0.000000 15.53789 
1 1 1  -22   24   13 o   52.786   17.770   35.885   25.439   35.885   25.439   0.0000   0.0000   52.786   17.770  ?   ?  0.000000 17.77017 
1 1 1  -22   24   14 o  126.108   8.4295  189.075   24.229  231.381   40.320  165.161   30.313  136.282   13.065  116.018   11.551 20.26387 17.43927 
1 1 1  -22   24   15 o   88.471   8.9007   94.006   17.807  101.545   31.941   90.607   21.449   87.500   16.529   85.744   11.178 1.755989 19.95423 
1 1 1  -22   24   16 o   67.592   16.732   61.575   25.787   61.575   25.787   0.0000   0.0000   67.592   16.732  ?   ?  0.000000 16.73223 
1 1 1  -22   25    1 o  175.921   7.6426  360.078   30.748  372.587   46.368  350.259   41.080  177.334   11.467  172.398   10.443 4.935608 15.51004 
1 1 1  -22   25    2 o   48.432   9.9109   28.464   10.633   30.848   15.335   26.256   14.756   49.952   13.196   46.288   13.239 3.663467 18.69267 
1 1 1  -22   25    3 o   48.610   10.336   28.808   11.164   20.770   16.681   35.329   15.024   42.570   14.390   53.462   12.486 -10.89174 19.05174 
1 1 1  -22   25    4 o   23.782   10.028   1.0014   9.3455  -4.1828   15.016   4.2792   11.940   27.247   12.084   28.548   11.618 -1.300640 16.76281 
1 1 1  -22   25    5 o   73.012   8.4605   63.145   13.899   62.244   22.468   63.703   17.690   70.493   14.391   72.566   10.977 -2.072205 18.09917 
1 1 1  -22   25    6 o   59.882   9.4135   43.154   12.497   77.481   20.970   24.250   15.562   79.765   11.825   44.560   13.810 35.20423 18.18148 
1 1 1  -22   25    7 o   57.574   10.204   40.344   12.975   62.722   24.251   31.370   15.357   70.064   15.509   49.993   13.205 20.07029 20.36923 
1 1 1  -22   25    8 o   19.877   8.7710  -2.0364   7.8159  -4.4687   16.351  -1.3160   8.8984   28.237   12.561   21.738   9.4818 6.498835 15.73798 
1 1 1  -22   25    9 o  104.011   8.1954  127.714   19.383  138.692   32.759  121.799   24.044  105.715   13.850  100.595   10.585 5.120255 17.43179 
1 1 1  -22   25   10 o   44.858   15.807   23.414   20.208   23.414   20.208   0.0000   0.0000   44.858   15.807  ?   ?  0.000000 15.80733 
1 1 1  -22   25   11 o   93.135   14.190  109.278   29.341  109.278   29.341   0.0000   0.0000   93.135   14.190  ?   ?  0.000000 14.19034 
1 1 1  -22   25   12 o   55.323   16.956   40.393   23.538   40.393   23.538   0.0000   0.0000   55.323   16.956  ?   ?  0.000000 16.95623 
1 1 1  -22   25   13 o   44.950   16.415   23.523   22.006   23.523   22.006   0.0000   0.0000   44.950   16.415  ?   ?  0.000000 16.41472 
1 1 1  -22   25   14 o   88.423   15.797  102.417   30.847  102.417   30.847   0.0000   0.0000   88.423   15.797  ?   ?  0.000000 15.79740 
1 1 1  -22   25   15 o   39.127   16.088   10.907   23.188   10.907   23.188   0.0000   0.0000   39.127   16.088  ?   ?  0.000000 16.08774 
1 1 1  -22   26    1 o   49.854   10.035   30.200   11.071   24.516   14.978   37.046   16.437   44.878   13.479   54.595   13.266 -9.717865 18.91201 
1 1 1  -22   26    2 o  161.371   7.7023  303.952   28.411  269.169   42.610  331.795   38.123  149.621   12.538  167.617   9.9662 -17.99608 16.01643 
1 1 1  -22   26    3 o   32.268   11.333   11.125   10.380   9.1743   18.836   11.976   12.440   36.616   14.703   34.171   12.361 2.445408 19.20878 
1 1 1  -22   26    4 o   92.847   7.9745  101.422   16.809  112.447   26.600   94.092   21.688   96.160   12.351   88.409   10.934 7.751587 16.49580 
1 1 1  -22   26    5 o   32.755   11.373   11.745   10.437   31.653   18.595   2.5908   12.610   50.228   15.004   28.075   11.731 22.15247 19.04543 
1 1 1  -22   26    6 o   83.171   8.4860   82.007   15.953  101.570   26.381   70.728   20.031   90.779   13.052   75.969   11.892 14.81031 17.65660 
1 1 1  -22   26    8 o   35.757   12.019   14.738   11.637   16.372   21.225   14.036   13.915   41.362   15.904   36.276   13.081 5.085388 20.59206 
1 1 1  -22   26    9 o   40.396   11.681   20.182   11.427   19.902   21.572   20.291   13.473   43.279   16.171   40.799   12.881 2.480549 20.67415 
1 1 1  -22   26   10 o   18.981   8.6263  -4.5190   8.1898   2.0082   16.495  -6.6544   9.4349   30.969   13.201   19.663   9.0564 11.30599 16.00928 
1 1 1  -22   26   11 o   58.273   16.930   45.286   23.954   45.286   23.954   0.0000   0.0000   58.273   16.930  ?   ?  0.000000 16.92992 
1 1 1  -22   26   12 o   47.642   16.550   28.252   22.104   28.252   22.104   0.0000   0.0000   47.642   16.550  ?   ?  0.000000 16.55032 
1 1 1  -22   26   13 o   43.256   16.311   20.516   22.054   20.516   22.054   0.0000   0.0000   43.256   16.311  ?   ?  0.000000 16.31083 
1 1 1  -22   27    1 o  116.436   9.8924  160.903   26.156   0.0000   0.0000  160.903   26.156  ?   ?   116.436   9.8924 0.000000 9.892421 
1 1 1  -22   27    2 o   49.716   10.759   30.385   11.906   41.035   20.642   25.075   14.575   56.799   15.448   45.072   13.237 11.72645 20.34352 
1 1 1  -22   27    3 o   93.970   8.1066  104.090   17.293  129.325   28.631   89.598   21.697  103.065   12.364   86.015   11.275 17.05058 16.73314 
1 1 1  -22   27    4 o   48.817   15.115   29.731   18.647   29.731   18.647   0.0000   0.0000   48.817   15.115  ?   ?  0.000000 15.11546 
1 1 1  -22   27    5 o   51.177   10.567   32.242   11.987   57.442   21.350   20.642   14.485   67.321   14.277   41.421   13.386 25.90005 19.57087 
1 1 1  -22   27    6 o   51.749   10.956   33.115   12.592   26.511   21.222   36.702   15.643   47.099   16.224   53.999   12.828 -6.900917 20.68231 
1 1 1  -22   27    7 o   85.128   8.4515   86.059   16.276   79.068   25.873   90.637   20.937   78.825   14.863   86.468   10.797 -7.643745 18.37066 
1 1 1  -22   27    8 o  115.851   8.2023  158.695   21.643  169.454   35.452  152.303   27.326  116.816   13.486  112.267   10.749 4.548790 17.24538 
1 1 1  -22   27    9 o   82.568   8.9201   81.667   16.616   74.403   28.214   85.525   20.560   74.900   16.842   83.618   10.992 -8.717651 20.11125 
1 1 1  -22   27   10 o   81.990   8.7470   80.550   16.187   82.013   26.775   79.707   20.321   79.473   15.251   80.411   11.338 -0.9377518 19.00379 
1 1 1  -22   27   11 o   17.252   8.1198  -8.4368   8.2622  -6.2568   15.257  -9.3414   9.8280   26.234   11.863   19.019   8.9212 7.214901 14.84331 
1 1 1  -22   27   12 o   38.403   15.287   12.718   20.185   12.718   20.185   0.0000   0.0000   38.403   15.287  ?   ?  0.000000 15.28733 
1 1 1  -22   28    2 o   65.707   11.157   52.836   16.205   0.0000   0.0000   52.836   16.205  ?   ?    65.707   11.157 0.000000 11.15699 
1 1 1  -22   28    3 o   88.764   7.9618   93.032   16.029   83.370   26.327   98.723   20.206   81.243   14.676   90.770   9.8692 -9.527199 17.68551 
1 1 1  -22   28    4 o   45.138   10.091   25.102   10.180   18.255   20.149   27.449   11.796   41.896   15.634   47.004   11.122 -5.107994 19.18608 
1 1 1  -22   28    5 o   0.0000   0.0000 -23.2398   5.7968  -6.5716   12.330 -27.9696   6.5680   23.254   10.575   0.0000   0.0000 23.25393 10.57458 
1 1 1  -22   28    6 o   81.570   8.2779   79.054   15.265  102.427   24.411   64.046   19.562   91.361   11.941   71.791   12.330 19.56947 17.16450 
1 1 1  -22   28    7 o   87.554   8.4957   91.312   16.838   65.689   27.659  106.399   21.224   70.132   17.310   93.911   10.013 -23.77953 19.99738 
1 1 1  -22   28    8 f   83.181   8.8184   82.888   16.560   58.059   28.572   95.446   20.321   65.219   18.345   88.714   10.176 -23.49496 20.97837 
1 1 1  -22   28    9 o   51.915   11.313   33.859   13.083   69.585   23.787   18.365   15.665   73.290   14.670   39.696   13.923 33.59410 20.22525 
1 1 1  -22   28   10 o   67.202   9.4945   54.913   14.220   53.261   24.727   55.729   17.382   62.861   16.827   66.729   11.794 -3.868649 20.54834 
1 1 1  -22   28   11 o   44.776   11.346   25.298   11.659   29.349   20.386   23.330   14.212   47.994   15.903   43.025   13.174 4.968613 20.65058 
1 1 1  -22   29    1 o   39.596   12.056   19.133   11.924   0.0000   0.0000   19.133   11.924  ?   ?    39.596   12.056 0.000000 12.05585 
1 1 1  -22   29    2 o   96.333   9.8677  111.187   21.484   0.0000   0.0000  111.187   21.484  ?   ?    96.333   9.8677 0.000000 9.867690 
1 1 1  -22   29    3 o   54.297   11.615   36.711   14.021   0.0000   0.0000   36.711   14.021  ?   ?    54.297   11.615 0.000000 11.61537 
1 1 1  -22   29    4 o   81.185   8.3142   78.346   15.255   86.184   26.480   74.452   18.664   82.397   14.550   78.228   10.687 4.169174 18.05319 
1 1 1  -22   29    5 o   27.904   10.349   7.5288   8.8040  -4.7424   18.314   11.217   10.040   29.684   13.244   31.900   11.150 -2.215614 17.31211 
1 1 1  -22   29    6 o   59.922   9.0333   43.486   12.024   45.205   22.672   42.814   14.182   58.415   16.310   58.762   10.930 -0.3476982 19.63342 
1 1 1  -22   29    7 o   97.473   7.9158  112.737   17.536  122.639   29.834  107.509   21.676   98.639   13.551   94.127   10.208 4.512344 16.96599 
1 1 1  -22   29    8 o   34.953   11.050   14.790   9.9118   29.868   20.923   10.427   11.255   48.385   16.113   31.838   11.720 16.54612 19.92514 
1 1 1  -22   29    9 o   48.534   10.538   29.416   11.387   54.295   23.484   21.768   13.021   63.807   16.067   41.642   12.581 22.16509 20.40650 
1 1 1  -22   30    1 o   53.712   9.8868   35.283   11.725   18.090   21.205   42.855   14.072   42.141   15.971   59.016   10.799 -16.87427 19.27931 
1 1 1  -22   30    2 o   77.574   7.8781   71.369   13.816   83.583   23.882   65.225   16.938   81.754   13.192   73.233   10.380 8.521881 16.78559 
1 1 1  -22   30    3 o  124.859   9.7420  186.882   27.664   0.0000   0.0000  186.882   27.664  ?   ?   124.859   9.7420 0.000000 9.741984 
1 1 1  -22   30    5 o   56.278   11.313   39.629   14.089   0.0000   0.0000   39.629   14.089  ?   ?    56.278   11.313 0.000000 11.31343 
1 1 1  -22   30    6 o   76.981   15.460   77.671   26.335   77.671   26.335   0.0000   0.0000   76.981   15.460  ?   ?  0.000000 15.46010 
1 1 1  -22   30    7 o   82.899   8.1352   81.997   15.261   87.363   26.933   79.459   18.522   82.113   14.854   80.687   10.244 1.426132 18.04426 
1 1 1  -22   30    8 o   72.877   8.4866   63.750   13.913   38.706   25.162   74.780   16.698   53.987   17.657   78.595   9.4576 -24.60780 20.03048 
1 1 1  -22   31    1 o   21.902   9.5529  -1.1571   9.0320   29.468   17.858 -11.6833   10.470   48.047   14.778   19.014   9.0063 29.03297 17.30591 
1 1 1  -22   31    2 o   49.870   12.297   31.600   13.969   0.0000   0.0000   31.600   13.969  ?   ?    49.870   12.297 0.000000 12.29744 
1 1 1  -22   31    3 o   51.419   9.4610   32.462   10.741   12.238   19.276   41.570   12.936   37.704   14.962   58.123   10.073 -20.41930 18.03675 
1 1 1  -22   31    4 o   41.079   11.628   21.227   11.442   0.0000   0.0000   21.227   11.442  ?   ?    41.079   11.628 0.000000 11.62806 
1 1 1  -22   31    5 f   26.866   10.403   6.0666   9.1279   0.0000   0.0000   6.0666   9.1279  ?   ?    26.866   10.403 0.000000 10.40298 
1 1 1  -22   31    6 o   41.496   12.213   21.670   12.396   0.0000   0.0000   21.670   12.396  ?   ?    41.496   12.213 0.000000 12.21339 
1 1 1  -22   32    1 o   19.139   8.7607  -5.3615   8.6435   16.341   18.100 -11.7725   9.8377   39.313   14.787   18.137   8.6310 21.17606 17.12152 
1 1 1  -22   32    2 o   88.467   8.3713   93.581   16.776   90.210   30.888   94.992   19.979   81.925   17.004   88.356   10.042 -6.430824 19.74749 
1 1 1  -22   32    3 o   36.476   10.858   16.456   9.7527   17.142   16.921   16.114   11.934   39.257   14.384   36.666   12.168 2.590919 18.84085 
1 1 1  -22   32    4 o   26.313   10.436   5.0627   9.3726   26.829   19.198  -1.7485   10.739   46.124   15.436   23.523   10.334 22.60059 18.57640 
1 1 1  -22   33    1 o   17.097   8.0507  -8.3484   8.1410   9.9826   18.385 -12.8192   9.0797   35.894   14.486   16.763   8.0609 19.13100 16.57783 
1 1 1  -22   33    2 o   28.019   10.498   7.5455   9.1034 -33.9492   22.239   15.898   9.9776   25.080   12.193   35.960   11.043 -10.88026 16.45042 
1 1 1  -21  -48    1 o   23.846   10.678   16.910   12.020   0.0000   0.0000   16.910   12.020  ?   ?    23.846   10.678 0.000000 10.67754 
1 1 1  -21  -47    1 o   16.330   7.9449  -4.0957   9.4921   0.0000   0.0000  -4.0957   9.4921  ?   ?    16.330   7.9449 0.000000 7.944938 
1 1 1  -21  -47    2 o   19.926   9.4365   5.4666   11.483   0.0000   0.0000   5.4666   11.483  ?   ?    19.926   9.4365 0.000000 9.436453 
1 1 1  -21  -47    3 o   22.290   11.390   27.638   34.720   0.0000   0.0000   27.638   34.720  ?   ?    22.290   11.390 0.000000 11.38964 
1 1 1  -21  -47    4 o   20.574   10.550   2.4372   32.474   0.0000   0.0000   2.4372   32.474  ?   ?    20.574   10.550 0.000000 10.55003 
1 1 1  -21  -47    5 o   20.523   10.537   4.9432   33.544   0.0000   0.0000   4.9432   33.544  ?   ?    20.523   10.537 0.000000 10.53739 
1 1 1  -21  -46    1 o   28.840   11.886   22.483   12.697   0.0000   0.0000   22.483   12.697  ?   ?    28.840   11.886 0.000000 11.88623 
1 1 1  -21  -46    2 o   16.844   8.2403  -6.1894   10.618   0.0000   0.0000  -6.1894   10.618  ?   ?    16.844   8.2403 0.000000 8.240261 
1 1 1  -21  -46    3 o   18.888   8.7515   2.9623   9.0036   0.0000   0.0000   2.9623   9.0036  ?   ?    18.888   8.7515 0.000000 8.751532 
1 1 1  -21  -46    4 o   19.092   9.1405   1.8994   11.390   0.0000   0.0000   1.8994   11.390  ?   ?    19.092   9.1405 0.000000 9.140530 
1 1 1  -21  -46    5 o   19.479   10.000 -22.5917   30.104   0.0000   0.0000 -22.5917   30.104  ?   ?    19.479   10.000 0.000000 10.00002 
1 1 1  -21  -46    6 o   21.498   11.006   13.272   33.898   0.0000   0.0000   13.272   33.898  ?   ?    21.498   11.006 0.000000 11.00590 
1 1 1  -21  -45    1 o   12.533   6.3417 -23.2427   8.9822   0.0000   0.0000 -23.2427   8.9822  ?   ?    12.533   6.3417 0.000000 6.341697 
1 1 1  -21  -45    2 o   19.956   9.1485   2.5178   9.4728   0.0000   0.0000   2.5178   9.4728  ?   ?    19.956   9.1485 0.000000 9.148508 
1 1 1  -21  -45    3 o   18.134   8.7383  -3.8716   10.800   0.0000   0.0000  -3.8716   10.800  ?   ?    18.134   8.7383 0.000000 8.738325 
1 1 1  -21  -45    4 o   21.652   9.9753   6.4077   11.458   0.0000   0.0000   6.4077   11.458  ?   ?    21.652   9.9753 0.000000 9.975288 
1 1 1  -21  -45    5 o   16.672   8.1105  -5.5127   9.8834   0.0000   0.0000  -5.5127   9.8834  ?   ?    16.672   8.1105 0.000000 8.110511 
1 1 1  -21  -45    6 o   21.457   10.966  -6.9719   32.351   0.0000   0.0000  -6.9719   32.351  ?   ?    21.457   10.966 0.000000 10.96625 
1 1 1  -21  -45    7 o   23.558   11.990   31.856   35.523   0.0000   0.0000   31.856   35.523  ?   ?    23.558   11.990 0.000000 11.99047 
1 1 1  -21  -45    8 o   22.322   11.410   21.572   35.129   0.0000   0.0000   21.572   35.129  ?   ?    22.322   11.410 0.000000 11.41006 
1 1 1  -21  -44    1 o   11.635   5.9251 -28.9122   8.7611   0.0000   0.0000 -28.9122   8.7611  ?   ?    11.635   5.9251 0.000000 5.925076 
1 1 1  -21  -44    2 o   26.955   11.253   13.367   11.586   0.0000   0.0000   13.367   11.586  ?   ?    26.955   11.253 0.000000 11.25279 
1 1 1  -21  -44    3 o   20.163   9.4431  -0.1967   10.939   0.0000   0.0000  -0.1967   10.939  ?   ?    20.163   9.4431 0.000000 9.443104 
1 1 1  -21  -44    4 o   24.461   10.810   9.8046   11.913   0.0000   0.0000   9.8046   11.913  ?   ?    24.461   10.810 0.000000 10.80978 
1 1 1  -21  -44    5 o   24.796   10.448   11.096   10.132   0.0000   0.0000   11.096   10.132  ?   ?    24.796   10.448 0.000000 10.44785 
1 1 1  -21  -44    6 o   21.557   9.9580   4.8366   11.527   0.0000   0.0000   4.8366   11.527  ?   ?    21.557   9.9580 0.000000 9.957965 
1 1 1  -21  -44    7 o   23.279   11.811   3.4118   32.587   0.0000   0.0000   3.4118   32.587  ?   ?    23.279   11.811 0.000000 11.81147 
1 1 1  -21  -44    8 o   22.199   11.304  -2.3111   31.855   0.0000   0.0000  -2.3111   31.855  ?   ?    22.199   11.304 0.000000 11.30429 
1 1 1  -21  -44    9 o   24.205   12.273   32.893   34.777   0.0000   0.0000   32.893   34.777  ?   ?    24.205   12.273 0.000000 12.27268 
1 1 1  -21  -43    1 o   23.364   10.507   4.4060   11.776   0.0000   0.0000   4.4060   11.776  ?   ?    23.364   10.507 0.000000 10.50665 
1 1 1  -21  -43    2 o   21.298   10.001  -1.2661   12.410   0.0000   0.0000  -1.2661   12.410  ?   ?    21.298   10.001 0.000000 10.00119 
1 1 1  -21  -43    3 o   26.956   11.603   12.351   12.973   0.0000   0.0000   12.351   12.973  ?   ?    26.956   11.603 0.000000 11.60314 
1 1 1  -21  -43    4 o   19.536   9.2220  -2.6301   10.802   0.0000   0.0000  -2.6301   10.802  ?   ?    19.536   9.2220 0.000000 9.221968 
1 1 1  -21  -43    5 o   30.707   12.074   19.644   12.450   0.0000   0.0000   19.644   12.450  ?   ?    30.707   12.074 0.000000 12.07437 
1 1 1  -21  -43    6 o   21.004   9.7913   1.1053   11.540   0.0000   0.0000   1.1053   11.540  ?   ?    21.004   9.7913 0.000000 9.791333 
1 1 1  -21  -43    7 o   17.656   8.5516  -6.9003   10.674   0.0000   0.0000  -6.9003   10.674  ?   ?    17.656   8.5516 0.000000 8.551612 
1 1 1  -21  -43    8 o   22.321   11.337 -20.0699   30.567   0.0000   0.0000 -20.0699   30.567  ?   ?    22.321   11.337 0.000000 11.33714 
1 1 1  -21  -43    9 o   25.947   12.993   26.079   32.764   0.0000   0.0000   26.079   32.764  ?   ?    25.947   12.993 0.000000 12.99257 
1 1 1  -21  -43   10 o   18.579   9.5302 -47.2986   26.728   0.0000   0.0000 -47.2986   26.728  ?   ?    18.579   9.5302 0.000000 9.530185 
1 1 1  -21  -42    1 o   21.231   9.9175  -2.9219   11.936   0.0000   0.0000  -2.9219   11.936  ?   ?    21.231   9.9175 0.000000 9.917495 
1 1 1  -21  -42    2 o   25.426   11.098   7.0595   12.211   0.0000   0.0000   7.0595   12.211  ?   ?    25.426   11.098 0.000000 11.09844 
1 1 1  -21  -42    3 o   20.682   9.8265  -5.0273   12.650   0.0000   0.0000  -5.0273   12.650  ?   ?    20.682   9.8265 0.000000 9.826494 
1 1 1  -21  -42    4 o   26.999   11.903   10.573   14.361   0.0000   0.0000   10.573   14.361  ?   ?    26.999   11.903 0.000000 11.90261 
1 1 1  -21  -42    5 o   19.831   9.5176  -6.4036   12.516   0.0000   0.0000  -6.4036   12.516  ?   ?    19.831   9.5176 0.000000 9.517582 
1 1 1  -21  -42    6 o   35.811   12.760   26.572   13.199   0.0000   0.0000   26.572   13.199  ?   ?    35.811   12.760 0.000000 12.76001 
1 1 1  -21  -42    7 o   22.856   9.9058   6.2153   9.5833   0.0000   0.0000   6.2153   9.5833  ?   ?    22.856   9.9058 0.000000 9.905834 
1 1 1  -21  -42    8 o   29.678   11.903   18.004   12.330   0.0000   0.0000   18.004   12.330  ?   ?    29.678   11.903 0.000000 11.90278 
1 1 1  -21  -42    9 o   29.018   14.246   31.757   32.594   0.0000   0.0000   31.757   32.594  ?   ?    29.018   14.246 0.000000 14.24560 
1 1 1  -21  -42   10 o   27.146   13.498   24.520   32.791   0.0000   0.0000   24.520   32.791  ?   ?    27.146   13.498 0.000000 13.49831 
1 1 1  -21  -42   11 o   22.054   11.196 -17.0245   29.544   0.0000   0.0000 -17.0245   29.544  ?   ?    22.054   11.196 0.000000 11.19595 
1 1 1  -21  -41    1 o   24.142   10.832   1.8960   12.436   0.0000   0.0000   1.8960   12.436  ?   ?    24.142   10.832 0.000000 10.83159 
1 1 1  -21  -41    2 o   23.762   10.684   1.8406   12.170   0.0000   0.0000   1.8406   12.170  ?   ?    23.762   10.684 0.000000 10.68361 
1 1 1  -21  -41    3 o   31.725   12.539   16.588   13.490   0.0000   0.0000   16.588   13.490  ?   ?    31.725   12.539 0.000000 12.53934 
1 1 1  -21  -41    4 o   27.082   11.894   8.3174   14.216   0.0000   0.0000   8.3174   14.216  ?   ?    27.082   11.894 0.000000 11.89432 
1 1 1  -21  -41    5 o   23.363   10.762   0.8400   13.331   0.0000   0.0000   0.8400   13.331  ?   ?    23.363   10.762 0.000000 10.76247 
1 1 1  -21  -41    6 o   27.619   11.216   11.793   11.099   0.0000   0.0000   11.793   11.099  ?   ?    27.619   11.216 0.000000 11.21587 
1 1 1  -21  -41    7 o   29.269   11.433   14.792   11.100   0.0000   0.0000   14.792   11.100  ?   ?    29.269   11.433 0.000000 11.43273 
1 1 1  -21  -41    8 o   32.174   12.157   20.097   12.265   0.0000   0.0000   20.097   12.265  ?   ?    32.174   12.157 0.000000 12.15687 
1 1 1  -21  -41    9 f   19.878   9.1183   0.3183   9.4303   0.0000   0.0000   0.3183   9.4303  ?   ?    19.878   9.1183 0.000000 9.118326 
1 1 1  -21  -41   10 o   19.349   9.0436  -1.4444   9.9491   0.0000   0.0000  -1.4444   9.9491  ?   ?    19.349   9.0436 0.000000 9.043600 
1 1 1  -21  -41   11 o   27.754   13.701   19.756   31.565   0.0000   0.0000   19.756   31.565  ?   ?    27.754   13.701 0.000000 13.70070 
1 1 1  -21  -41   12 o   29.439   14.520   43.628   35.184   0.0000   0.0000   43.628   35.184  ?   ?    29.439   14.520 0.000000 14.51989 
1 1 1  -21  -40    1 o   29.718   14.230  -7.1682   27.625   0.0000   0.0000  -7.1682   27.625  ?   ?    29.718   14.230 0.000000 14.23018 
1 1 1  -21  -40    2 o   30.447   12.248   12.266   13.096   0.0000   0.0000   12.266   13.096  ?   ?    30.447   12.248 0.000000 12.24757 
1 1 1  -21  -40    3 o   44.897   12.378   31.873   13.149   0.0000   0.0000   31.873   13.149  ?   ?    44.897   12.378 0.000000 12.37765 
1 1 1  -21  -40    4 o   58.479   12.373   53.490   16.068   0.0000   0.0000   53.490   16.068  ?   ?    58.479   12.373 0.000000 12.37265 
1 1 1  -21  -40    5 o   37.477   12.778   23.950   13.156   0.0000   0.0000   23.950   13.156  ?   ?    37.477   12.778 0.000000 12.77785 
1 1 1  -21  -40    6 o   27.090   11.346   9.1789   11.837   0.0000   0.0000   9.1789   11.837  ?   ?    27.090   11.346 0.000000 11.34587 
1 1 1  -21  -40    7 o   24.940   10.477   7.0792   10.140   0.0000   0.0000   7.0792   10.140  ?   ?    24.940   10.477 0.000000 10.47716 
1 1 1  -21  -40    8 o   34.627   12.069   21.263   11.760   0.0000   0.0000   21.263   11.760  ?   ?    34.627   12.069 0.000000 12.06910 
1 1 1  -21  -40    9 o   17.747   8.4665  -6.4277   9.5873   0.0000   0.0000  -6.4277   9.5873  ?   ?    17.747   8.4665 0.000000 8.466535 
1 1 1  -21  -40   10 o   32.237   12.075   19.731   12.042   0.0000   0.0000   19.731   12.042  ?   ?    32.237   12.075 0.000000 12.07450 
1 1 1  -21  -40   11 o   31.310   15.158   33.984   33.450   0.0000   0.0000   33.984   33.450  ?   ?    31.310   15.158 0.000000 15.15832 
1 1 1  -21  -40   13 o   26.625   13.263   9.9424   32.225   0.0000   0.0000   9.9424   32.225  ?   ?    26.625   13.263 0.000000 13.26266 
1 1 1  -21  -39    1 o   47.539   19.354   47.460   33.150   0.0000   0.0000   47.460   33.150  ?   ?    47.539   19.354 0.000000 19.35427 
1 1 1  -21  -39    2 o   25.992   12.776 -29.8911   26.482   0.0000   0.0000 -29.8911   26.482  ?   ?    25.992   12.776 0.000000 12.77630 
1 1 1  -21  -39    3 o   31.320   12.418   12.636   13.267   0.0000   0.0000   12.636   13.267  ?   ?    31.320   12.418 0.000000 12.41751 
1 1 1  -21  -39    4 o   43.276   12.129   28.493   12.513   0.0000   0.0000   28.493   12.513  ?   ?    43.276   12.129 0.000000 12.12855 
1 1 1  -21  -39    5 o   34.493   12.051   18.065   11.727   0.0000   0.0000   18.065   11.727  ?   ?    34.493   12.051 0.000000 12.05051 
1 1 1  -21  -39    6 o   27.293   11.321   8.2397   11.619   0.0000   0.0000   8.2397   11.619  ?   ?    27.293   11.321 0.000000 11.32084 
1 1 1  -21  -39    7 o   33.710   12.424   18.243   12.652   0.0000   0.0000   18.243   12.652  ?   ?    33.710   12.424 0.000000 12.42358 
1 1 1  -21  -39    8 o   34.737   11.621   19.456   10.880   0.0000   0.0000   19.456   10.880  ?   ?    34.737   11.621 0.000000 11.62079 
1 1 1  -21  -39    9 o   64.221   10.121   60.730   14.407   0.0000   0.0000   60.730   14.407  ?   ?    64.221   10.121 0.000000 10.12067 
1 1 1  -21  -39   10 o   22.408   11.302 -41.3479   27.195   0.0000   0.0000 -41.3479   27.195  ?   ?    22.408   11.302 0.000000 11.30192 
1 1 1  -21  -39   11 o   35.180   12.737   23.782   13.211   0.0000   0.0000   23.782   13.211  ?   ?    35.180   12.737 0.000000 12.73724 
1 1 1  -21  -39   12 o   24.792   10.703   7.7760   11.100   0.0000   0.0000   7.7760   11.100  ?   ?    24.792   10.703 0.000000 10.70290 
1 1 1  -21  -39   13 o   34.623   16.447   54.590   35.406   0.0000   0.0000   54.590   35.406  ?   ?    34.623   16.447 0.000000 16.44724 
1 1 1  -21  -39   14 o   27.211   13.477   8.7444   31.450   0.0000   0.0000   8.7444   31.450  ?   ?    27.211   13.477 0.000000 13.47656 
1 1 1  -21  -38    1 o   23.758   11.060  -7.7858   14.639   0.0000   0.0000  -7.7858   14.639  ?   ?    23.758   11.060 0.000000 11.05960 
1 1 1  -21  -38    2 o   71.538   12.160   71.233   19.230   0.0000   0.0000   71.233   19.230  ?   ?    71.538   12.160 0.000000 12.16045 
1 1 1  -21  -38    3 o   45.260   18.884   37.692   32.607   0.0000   0.0000   37.692   32.607  ?   ?    45.260   18.884 0.000000 18.88447 
1 1 1  -21  -38    4 o   33.476   11.884   15.445   11.440   0.0000   0.0000   15.445   11.440  ?   ?    33.476   11.884 0.000000 11.88424 
1 1 1  -21  -38    5 f   41.444   12.445   25.731   12.768   0.0000   0.0000   25.731   12.768  ?   ?    41.444   12.445 0.000000 12.44474 
1 1 1  -21  -38    6 o   30.764   11.719   12.542   11.452   0.0000   0.0000   12.542   11.452  ?   ?    30.764   11.719 0.000000 11.71852 
1 1 1  -21  -38    7 o   31.895   15.088   0.9223   29.195   0.0000   0.0000   0.9223   29.195  ?   ?    31.895   15.088 0.000000 15.08757 
1 1 1  -21  -38    8 o   32.538   12.328   15.733   12.633   0.0000   0.0000   15.733   12.633  ?   ?    32.538   12.328 0.000000 12.32776 
1 1 1  -21  -38    9 o   31.695   15.045   5.7463   29.519   0.0000   0.0000   5.7463   29.519  ?   ?    31.695   15.045 0.000000 15.04526 
1 1 1  -21  -38   10 o   46.102   12.308   34.666   13.252   0.0000   0.0000   34.666   13.252  ?   ?    46.102   12.308 0.000000 12.30799 
1 1 1  -21  -38   11 o   32.781   11.318   17.336   10.330   0.0000   0.0000   17.336   10.330  ?   ?    32.781   11.318 0.000000 11.31771 
1 1 1  -21  -38   12 o   26.928   10.948   10.293   10.591   0.0000   0.0000   10.293   10.591  ?   ?    26.928   10.948 0.000000 10.94845 
1 1 1  -21  -38   13 o   28.724   11.335   13.553   11.008   0.0000   0.0000   13.553   11.008  ?   ?    28.724   11.335 0.000000 11.33541 
1 1 1  -21  -38   14 o   24.139   12.111 -22.2616   29.130   0.0000   0.0000 -22.2616   29.130  ?   ?    24.139   12.111 0.000000 12.11070 
1 1 1  -21  -38   15 o   39.613   18.146   82.352   37.178   0.0000   0.0000   82.352   37.178  ?   ?    39.613   18.146 0.000000 18.14640 
1 1 1  -21  -37    1 o   66.788   12.836   60.960   18.940   0.0000   0.0000   60.960   18.940  ?   ?    66.788   12.836 0.000000 12.83635 
1 1 1  -21  -37    2 o   73.871   9.6487   69.726   15.949   0.0000   0.0000   69.726   15.949  ?   ?    73.871   9.6487 0.000000 9.648724 
1 1 1  -21  -37    3 o   32.224   12.706   11.403   13.820   0.0000   0.0000   11.403   13.820  ?   ?    32.224   12.706 0.000000 12.70573 
1 1 1  -21  -37    4 o   50.423   19.467   46.332   31.892   0.0000   0.0000   46.332   31.892  ?   ?    50.423   19.467 0.000000 19.46671 
1 1 1  -21  -37    5 o   41.825   17.920   25.757   30.670   0.0000   0.0000   25.757   30.670  ?   ?    41.825   17.920 0.000000 17.91959 
1 1 1  -21  -37    6 o   32.050   11.002   13.742   9.7575   0.0000   0.0000   13.742   9.7575  ?   ?    32.050   11.002 0.000000 11.00231 
1 1 1  -21  -37    7 o   25.036   10.626   3.9545   10.607   0.0000   0.0000   3.9545   10.607  ?   ?    25.036   10.626 0.000000 10.62606 
1 1 1  -21  -37    8 o   54.625   20.413   70.018   34.378   0.0000   0.0000   70.018   34.378  ?   ?    54.625   20.413 0.000000 20.41349 
1 1 1  -21  -37    9 o   22.487   9.7425   2.0597   9.2629   0.0000   0.0000   2.0597   9.2629  ?   ?    22.487   9.7425 0.000000 9.742470 
1 1 1  -21  -37   10 o   26.942   10.977   8.0705   10.673   0.0000   0.0000   8.0705   10.673  ?   ?    26.942   10.977 0.000000 10.97719 
1 1 1  -21  -37   11 o   26.894   11.050   8.3428   10.930   0.0000   0.0000   8.3428   10.930  ?   ?    26.894   11.050 0.000000 11.05014 
1 1 1  -21  -37   12 o   21.180   9.2717   1.8565   8.5748   0.0000   0.0000   1.8565   8.5748  ?   ?    21.180   9.2717 0.000000 9.271653 
1 1 1  -21  -37   13 o   50.755   11.797   41.439   13.465   0.0000   0.0000   41.439   13.465  ?   ?    50.755   11.797 0.000000 11.79749 
1 1 1  -21  -37   14 o   20.473   9.2115   0.6827   9.0655   0.0000   0.0000   0.6827   9.0655  ?   ?    20.473   9.2115 0.000000 9.211514 
1 1 1  -21  -37   15 o   22.518   11.359 -36.8157   27.540   0.0000   0.0000 -36.8157   27.540  ?   ?    22.518   11.359 0.000000 11.35902 
1 1 1  -21  -37   16 o   31.994   15.403   32.288   33.365   0.0000   0.0000   32.288   33.365  ?   ?    31.994   15.403 0.000000 15.40259 
1 1 1  -21  -36    1 o   47.891   13.081   30.975   14.765   0.0000   0.0000   30.975   14.765  ?   ?    47.891   13.081 0.000000 13.08138 
1 1 1  -21  -36    2 o   41.819   13.388   23.534   14.513   0.0000   0.0000   23.534   14.513  ?   ?    41.819   13.388 0.000000 13.38813 
1 1 1  -21  -36    3 o   25.104   11.133  -1.3396   12.747   0.0000   0.0000  -1.3396   12.747  ?   ?    25.104   11.133 0.000000 11.13337 
1 1 1  -21  -36    4 o   85.516   9.6224   92.566   18.537   0.0000   0.0000   92.566   18.537  ?   ?    85.516   9.6224 0.000000 9.622365 
1 1 1  -21  -36    5 o   28.414   13.703 -24.8897   26.693   0.0000   0.0000 -24.8897   26.693  ?   ?    28.414   13.703 0.000000 13.70335 
1 1 1  -21  -36    6 o   33.099   15.384  -5.0767   28.157   0.0000   0.0000  -5.0767   28.157  ?   ?    33.099   15.384 0.000000 15.38408 
1 1 1  -21  -36    8 o   45.038   12.018   29.053   12.639   0.0000   0.0000   29.053   12.639  ?   ?    45.038   12.018 0.000000 12.01848 
1 1 1  -21  -36    9 o   75.700   9.4891   75.579   16.106   0.0000   0.0000   75.579   16.106  ?   ?    75.700   9.4891 0.000000 9.489058 
1 1 1  -21  -36   10 o   50.628   12.639   38.561   14.622   0.0000   0.0000   38.561   14.622  ?   ?    50.628   12.639 0.000000 12.63880 
1 1 1  -21  -36   11 o   48.445   11.690   34.733   12.833   0.0000   0.0000   34.733   12.833  ?   ?    48.445   11.690 0.000000 11.69015 
1 1 1  -21  -36   12 o   58.204   11.099   49.284   14.269   0.0000   0.0000   49.284   14.269  ?   ?    58.204   11.099 0.000000 11.09921 
1 1 1  -21  -36   13 o   26.764   10.880   8.5568   10.457   0.0000   0.0000   8.5568   10.457  ?   ?    26.764   10.880 0.000000 10.88010 
1 1 1  -21  -36   14 o   36.646   11.573   21.654   10.875   0.0000   0.0000   21.654   10.875  ?   ?    36.646   11.573 0.000000 11.57290 
1 1 1  -21  -36   15 o   29.421   11.623   13.524   11.586   0.0000   0.0000   13.524   11.586  ?   ?    29.421   11.623 0.000000 11.62320 
1 1 1  -21  -36   16 o   34.538   16.285   36.601   33.506   0.0000   0.0000   36.601   33.506  ?   ?    34.538   16.285 0.000000 16.28485 
1 1 1  -21  -36   17 o   31.757   15.281   26.776   32.745   0.0000   0.0000   26.776   32.745  ?   ?    31.757   15.281 0.000000 15.28063 
1 1 1  -21  -35    1 o   68.384   10.373   58.284   15.751   0.0000   0.0000   58.284   15.751  ?   ?    68.384   10.373 0.000000 10.37252 
1 1 1  -21  -35    2 o   36.512   13.194   15.599   14.168   0.0000   0.0000   15.599   14.168  ?   ?    36.512   13.194 0.000000 13.19439 
1 1 1  -21  -35    3 o   38.624   13.446   18.647   14.595   0.0000   0.0000   18.647   14.595  ?   ?    38.624   13.446 0.000000 13.44643 
1 1 1  -21  -35    4 o   61.949   11.858   50.113   16.226   0.0000   0.0000   50.113   16.226  ?   ?    61.949   11.858 0.000000 11.85760 
1 1 1  -21  -35    5 o   28.171   11.967   3.4847   13.473   0.0000   0.0000   3.4847   13.473  ?   ?    28.171   11.967 0.000000 11.96714 
1 1 1  -21  -35    7 o   58.174   20.555   60.969   34.187   0.0000   0.0000   60.969   34.187  ?   ?    58.174   20.555 0.000000 20.55477 
1 1 1  -21  -35    8 o   53.451   11.715   39.020   13.958   0.0000   0.0000   39.020   13.958  ?   ?    53.451   11.715 0.000000 11.71548 
1 1 1  -21  -35    9 o   38.552   12.936   21.043   13.482   0.0000   0.0000   21.043   13.482  ?   ?    38.552   12.936 0.000000 12.93616 
1 1 1  -21  -35   10 o   23.110   10.147   0.5150   10.339   0.0000   0.0000   0.5150   10.339  ?   ?    23.110   10.147 0.000000 10.14683 
1 1 1  -21  -35   11 o   32.721   12.288   14.310   12.488   0.0000   0.0000   14.310   12.488  ?   ?    32.721   12.288 0.000000 12.28773 
1 1 1  -21  -35   12 o   17.513   8.3454  -9.0244   9.2597   0.0000   0.0000  -9.0244   9.2597  ?   ?    17.513   8.3454 0.000000 8.345380 
1 1 1  -21  -35   13 o   46.897   11.273   32.215   11.969   0.0000   0.0000   32.215   11.969  ?   ?    46.897   11.273 0.000000 11.27271 
1 1 1  -21  -35   14 o   35.853   11.690   19.829   11.033   0.0000   0.0000   19.829   11.033  ?   ?    35.853   11.690 0.000000 11.69013 
1 1 1  -21  -35   15 o   26.689   11.165   8.0357   11.443   0.0000   0.0000   8.0357   11.443  ?   ?    26.689   11.165 0.000000 11.16535 
1 1 1  -21  -35   16 o   34.200   12.194   19.763   12.056   0.0000   0.0000   19.763   12.056  ?   ?    34.200   12.194 0.000000 12.19380 
1 1 1  -21  -35   17 o   21.812   10.884 -28.1233   22.108   0.0000   0.0000 -28.1233   22.108  ?   ?    21.812   10.884 0.000000 10.88398 
1 1 1  -21  -35   18 o   27.040   13.342  -5.3393   29.821   0.0000   0.0000  -5.3393   29.821  ?   ?    27.040   13.342 0.000000 13.34231 
1 1 1  -21  -34    1 o   37.885   13.109   16.914   13.862   0.0000   0.0000   16.914   13.862  ?   ?    37.885   13.109 0.000000 13.10909 
1 1 1  -21  -34    2 o   24.802   10.907  -1.7285   11.989   0.0000   0.0000  -1.7285   11.989  ?   ?    24.802   10.907 0.000000 10.90683 
1 1 1  -21  -34    3 f   87.921   9.6458   94.388   19.123   0.0000   0.0000   94.388   19.123  ?   ?    87.921   9.6458 0.000000 9.645818 
1 1 1  -21  -34    4 o   65.763   11.694   55.114   16.983   0.0000   0.0000   55.114   16.983  ?   ?    65.763   11.694 0.000000 11.69364 
1 1 1  -21  -34    6 o   60.354   12.101   47.681   16.160   0.0000   0.0000   47.681   16.160  ?   ?    60.354   12.101 0.000000 12.10119 
1 1 1  -21  -34    7 o   49.525   19.440   35.576   32.223   0.0000   0.0000   35.576   32.223  ?   ?    49.525   19.440 0.000000 19.43958 
1 1 1  -21  -34    8 o   36.528   16.573   0.8258   30.077   0.0000   0.0000   0.8258   30.077  ?   ?    36.528   16.573 0.000000 16.57350 
1 1 1  -21  -34    9 o   61.057   11.036   49.221   14.879   0.0000   0.0000   49.221   14.879  ?   ?    61.057   11.036 0.000000 11.03648 
1 1 1  -21  -34   10 o   27.109   11.605   3.4498   12.844   0.0000   0.0000   3.4498   12.844  ?   ?    27.109   11.605 0.000000 11.60522 
1 1 1  -21  -34   11 o   46.099   12.522   30.448   13.573   0.0000   0.0000   30.448   13.573  ?   ?    46.099   12.522 0.000000 12.52152 
1 1 1  -21  -34   12 o   46.641   11.794   30.996   12.617   0.0000   0.0000   30.996   12.617  ?   ?    46.641   11.794 0.000000 11.79438 
1 1 1  -21  -34   13 o   18.247   8.5880  -7.1944   9.2413   0.0000   0.0000  -7.1944   9.2413  ?   ?    18.247   8.5880 0.000000 8.587963 
1 1 1  -21  -34   14 o   26.488   10.926   6.7084   10.742   0.0000   0.0000   6.7084   10.742  ?   ?    26.488   10.926 0.000000 10.92636 
1 1 1  -21  -34   15 o   33.687   12.074   17.078   11.835   0.0000   0.0000   17.078   11.835  ?   ?    33.687   12.074 0.000000 12.07358 
1 1 1  -21  -34   16 f   34.445   11.975   18.714   11.574   0.0000   0.0000   18.714   11.574  ?   ?    34.445   11.975 0.000000 11.97528 
1 1 1  -21  -34   17 o   22.829   10.051   2.6578   10.212   0.0000   0.0000   2.6578   10.212  ?   ?    22.829   10.051 0.000000 10.05143 
1 1 1  -21  -34   18 o   28.429   13.934  -4.1578   30.793   0.0000   0.0000  -4.1578   30.793  ?   ?    28.429   13.934 0.000000 13.93366 
1 1 1  -21  -34   19 o   27.108   13.375  -7.4665   29.950   0.0000   0.0000  -7.4665   29.950  ?   ?    27.108   13.375 0.000000 13.37526 
1 1 1  -21  -33    1 o  130.984   9.7103  205.431   28.950   0.0000   0.0000  205.431   28.950  ?   ?   130.984   9.7103 0.000000 9.710259 
1 1 1  -21  -33    2 o   47.058   13.449   28.259   15.233   0.0000   0.0000   28.259   15.233  ?   ?    47.058   13.449 0.000000 13.44888 
1 1 1  -21  -33    3 o   62.334   10.054   47.708   13.878   0.0000   0.0000   47.708   13.878  ?   ?    62.334   10.054 0.000000 10.05369 
1 1 1  -21  -33    5 o   59.877   12.519   46.056   16.631   0.0000   0.0000   46.056   16.631  ?   ?    59.877   12.519 0.000000 12.51947 
1 1 1  -21  -33    6 o   64.219   11.835   52.611   16.781   0.0000   0.0000   52.611   16.781  ?   ?    64.219   11.835 0.000000 11.83453 
1 1 1  -21  -33    7 o   35.425   16.214  -7.8289   29.603   0.0000   0.0000  -7.8289   29.603  ?   ?    35.425   16.214 0.000000 16.21441 
1 1 1  -21  -33    8 o   44.580   18.616   20.804   31.723   0.0000   0.0000   20.804   31.723  ?   ?    44.580   18.616 0.000000 18.61571 
1 1 1  -21  -33    9 o   30.361   14.505 -23.7183   28.349   0.0000   0.0000 -23.7183   28.349  ?   ?    30.361   14.505 0.000000 14.50459 
1 1 1  -21  -33   10 f   35.188   12.531   15.569   12.727   0.0000   0.0000   15.569   12.727  ?   ?    35.188   12.531 0.000000 12.53062 
1 1 1  -21  -33   11 f   63.994   10.658   53.632   15.085   0.0000   0.0000   53.632   15.085  ?   ?    63.994   10.658 0.000000 10.65763 
1 1 1  -21  -33   12 o   32.112   12.560   11.701   13.412   0.0000   0.0000   11.701   13.412  ?   ?    32.112   12.560 0.000000 12.56036 
1 1 1  -21  -33   13 o   42.203   12.965   26.058   13.751   0.0000   0.0000   26.058   13.751  ?   ?    42.203   12.965 0.000000 12.96525 
1 1 1  -21  -33   14 o   36.266   12.734   18.949   13.107   0.0000   0.0000   18.949   13.107  ?   ?    36.266   12.734 0.000000 12.73446 
1 1 1  -21  -33   15 o   42.104   12.195   26.492   12.445   0.0000   0.0000   26.492   12.445  ?   ?    42.104   12.195 0.000000 12.19454 
1 1 1  -21  -33   16 f   24.467   10.552   3.5450   10.767   0.0000   0.0000   3.5450   10.767  ?   ?    24.467   10.552 0.000000 10.55168 
1 1 1  -21  -33   17 o   61.836   10.687   55.137   14.602   0.0000   0.0000   55.137   14.602  ?   ?    61.836   10.687 0.000000 10.68735 
1 1 1  -21  -33   18 o   46.582   12.317   35.138   13.351   0.0000   0.0000   35.138   13.351  ?   ?    46.582   12.317 0.000000 12.31670 
1 1 1  -21  -33   19 o   38.169   17.491   44.684   34.585   0.0000   0.0000   44.684   34.585  ?   ?    38.169   17.491 0.000000 17.49107 
1 1 1  -21  -33   20 o   25.558   12.703 -19.2136   28.898   0.0000   0.0000 -19.2136   28.898  ?   ?    25.558   12.703 0.000000 12.70263 
1 1 1  -21  -32    1 f   37.877   12.115   17.141   11.886   0.0000   0.0000   17.141   11.886  ?   ?    37.877   12.115 0.000000 12.11480 
1 1 1  -21  -32    2 o   32.313   12.680   8.3469   13.706   0.0000   0.0000   8.3469   13.706  ?   ?    32.313   12.680 0.000000 12.68001 
1 1 1  -21  -32    4 o   64.421   10.022   50.627   14.319   0.0000   0.0000   50.627   14.319  ?   ?    64.421   10.022 0.000000 10.02158 
1 1 1  -21  -32    5 o   88.880   8.4694   94.340   17.048   0.0000   0.0000   94.340   17.048  ?   ?    88.880   8.4694 0.000000 8.469376 
1 1 1  -21  -32    6 o   90.475   9.5814   99.116   19.571   0.0000   0.0000   99.116   19.571  ?   ?    90.475   9.5814 0.000000 9.581407 
1 1 1  -21  -32    7 f   55.528   12.825   39.892   15.996   0.0000   0.0000   39.892   15.996  ?   ?    55.528   12.825 0.000000 12.82505 
1 1 1  -21  -32    8 o   85.151   9.9167   89.159   18.996   0.0000   0.0000   89.159   18.996  ?   ?    85.151   9.9167 0.000000 9.916710 
1 1 1  -21  -32    9 o   67.648   20.698   71.382   35.090   0.0000   0.0000   71.382   35.090  ?   ?    67.648   20.698 0.000000 20.69750 
1 1 1  -21  -32   10 o   25.147   12.139 -25.9646   21.069   0.0000   0.0000 -25.9646   21.069  ?   ?    25.147   12.139 0.000000 12.13940 
1 1 1  -21  -32   11 o   27.977   13.578 -32.3809   27.274   0.0000   0.0000 -32.3809   27.274  ?   ?    27.977   13.578 0.000000 13.57833 
1 1 1  -21  -32   12 f   34.375   12.917   14.120   13.805   0.0000   0.0000   14.120   13.805  ?   ?    34.375   12.917 0.000000 12.91730 
1 1 1  -21  -32   13 o   41.606   13.263   24.481   14.254   0.0000   0.0000   24.481   14.254  ?   ?    41.606   13.263 0.000000 13.26261 
1 1 1  -21  -32   15 o   16.771   8.1419 -13.9933   9.8248   0.0000   0.0000 -13.9933   9.8248  ?   ?    16.771   8.1419 0.000000 8.141912 
1 1 1  -21  -32   16 o   21.777   9.8056  -1.5992   10.294   0.0000   0.0000  -1.5992   10.294  ?   ?    21.777   9.8056 0.000000 9.805590 
1 1 1  -21  -32   17 o   22.129   10.027  -1.6750   10.964   0.0000   0.0000  -1.6750   10.964  ?   ?    22.129   10.027 0.000000 10.02676 
1 1 1  -21  -32   18 o   17.808   8.4730  -8.2184   9.4725   0.0000   0.0000  -8.2184   9.4725  ?   ?    17.808   8.4730 0.000000 8.472961 
1 1 1  -21  -32   19 o   15.362   7.4746 -11.4875   8.4066   0.0000   0.0000 -11.4875   8.4066  ?   ?    15.362   7.4746 0.000000 7.474625 
1 1 1  -21  -32   20 o   31.689   15.139   11.448   30.877   0.0000   0.0000   11.448   30.877  ?   ?    31.689   15.139 0.000000 15.13877 
1 1 1  -21  -32   21 o   36.595   16.965   40.662   33.904   0.0000   0.0000   40.662   33.904  ?   ?    36.595   16.965 0.000000 16.96513 
1 1 1  -21  -31    1 o  113.861   7.8502  152.134   20.365   0.0000   0.0000  152.134   20.365  ?   ?   113.861   7.8502 0.000000 7.850186 
1 1 1  -21  -31    3 o   97.813   10.163  114.660   22.457   0.0000   0.0000  114.660   22.457  ?   ?    97.813   10.163 0.000000 10.16313 
1 1 1  -21  -31    4 o   87.349   9.7656   91.473   19.221   0.0000   0.0000   91.473   19.221  ?   ?    87.349   9.7656 0.000000 9.765622 
1 1 1  -21  -31    5 o  139.421   7.6650  228.494   24.404   0.0000   0.0000  228.494   24.404  ?   ?   139.421   7.6650 0.000000 7.665025 
1 1 1  -21  -31    6 o   67.436   9.0758   54.794   13.675   0.0000   0.0000   54.794   13.675  ?   ?    67.436   9.0758 0.000000 9.075835 
1 1 1  -21  -31    7 o   70.475   10.552   60.964   16.523   0.0000   0.0000   60.964   16.523  ?   ?    70.475   10.552 0.000000 10.55157 
1 1 1  -21  -31    8 o   45.959   13.718   27.154   15.551   0.0000   0.0000   27.154   15.551  ?   ?    45.959   13.718 0.000000 13.71834 
1 1 1  -21  -31    9 o   31.555   12.729   7.3597   14.188   0.0000   0.0000   7.3597   14.188  ?   ?    31.555   12.729 0.000000 12.72873 
1 1 1  -21  -31   10 o   76.069   20.830   88.201   37.383   0.0000   0.0000   88.201   37.383  ?   ?    76.069   20.830 0.000000 20.82994 
1 1 1  -21  -31   11 o   53.139   19.976   41.123   33.021   0.0000   0.0000   41.123   33.021  ?   ?    53.139   19.976 0.000000 19.97561 
1 1 1  -21  -31   12 o   55.332   11.854   40.403   14.584   0.0000   0.0000   40.403   14.584  ?   ?    55.332   11.854 0.000000 11.85428 
1 1 1  -21  -31   13 f  117.550   8.2854  169.571   22.184   0.0000   0.0000  169.571   22.184  ?   ?   117.550   8.2854 0.000000 8.285426 
1 1 1  -21  -31   14 o   60.072   10.680   47.386   14.169   0.0000   0.0000   47.386   14.169  ?   ?    60.072   10.680 0.000000 10.67992 
1 1 1  -21  -31   15 o   24.826   11.097  -1.2199   12.920   0.0000   0.0000  -1.2199   12.920  ?   ?    24.826   11.097 0.000000 11.09650 
1 1 1  -21  -31   16 o   46.164   12.918   31.273   14.206   0.0000   0.0000   31.273   14.206  ?   ?    46.164   12.918 0.000000 12.91758 
1 1 1  -21  -31   17 o   31.291   11.826   12.612   11.609   0.0000   0.0000   12.612   11.609  ?   ?    31.291   11.826 0.000000 11.82638 
1 1 1  -21  -31   18 o   36.809   12.039   20.201   11.698   0.0000   0.0000   20.201   11.698  ?   ?    36.809   12.039 0.000000 12.03937 
1 1 1  -21  -31   19 o   30.674   11.134   13.301   10.103   0.0000   0.0000   13.301   10.103  ?   ?    30.674   11.134 0.000000 11.13390 
1 1 1  -21  -31   20 o   20.877   9.0339   1.9717   7.9449   0.0000   0.0000   1.9717   7.9449  ?   ?    20.877   9.0339 0.000000 9.033925 
1 1 1  -21  -31   21 o   30.170   14.573   2.0882   30.476   0.0000   0.0000   2.0882   30.476  ?   ?    30.170   14.573 0.000000 14.57315 
1 1 1  -21  -31   22 o   25.687   12.757 -21.4903   28.911   0.0000   0.0000 -21.4903   28.911  ?   ?    25.687   12.757 0.000000 12.75656 
1 1 1  -21  -30    2 f   88.695   8.3354   92.711   16.750   0.0000   0.0000   92.711   16.750  ?   ?    88.695   8.3354 0.000000 8.335425 
1 1 1  -21  -30    3 o   66.653   8.9818   53.019   13.375   0.0000   0.0000   53.019   13.375  ?   ?    66.653   8.9818 0.000000 8.981833 
1 1 1  -21  -30    4 o  101.641   10.107  123.354   23.238   0.0000   0.0000  123.354   23.238  ?   ?   101.641   10.107 0.000000 10.10668 
1 1 1  -21  -30    5 o  128.471   9.7787  196.316   28.583   0.0000   0.0000  196.316   28.583  ?   ?   128.471   9.7787 0.000000 9.778653 
1 1 1  -21  -30    6 o  129.096   7.7821  195.815   22.924   0.0000   0.0000  195.815   22.924  ?   ?   129.096   7.7821 0.000000 7.782074 
1 1 1  -21  -30    7 o  130.717   7.5263  200.741   22.458   0.0000   0.0000  200.741   22.458  ?   ?   130.717   7.5263 0.000000 7.526323 
1 1 1  -21  -30    8 o   81.526   9.6177   80.158   17.629   0.0000   0.0000   80.158   17.629  ?   ?    81.526   9.6177 0.000000 9.617650 
1 1 1  -21  -30    9 o   56.246   12.040   40.000   15.056   0.0000   0.0000   40.000   15.056  ?   ?    56.246   12.040 0.000000 12.04014 
1 1 1  -21  -30   10 o   39.063   13.575   18.154   14.871   0.0000   0.0000   18.154   14.871  ?   ?    39.063   13.575 0.000000 13.57472 
1 1 1  -21  -30   12 o   81.411   20.490  101.134   38.206   0.0000   0.0000  101.134   38.206  ?   ?    81.411   20.490 0.000000 20.49010 
1 1 1  -21  -30   13 o   36.017   13.893   14.168   16.235   0.0000   0.0000   14.168   16.235  ?   ?    36.017   13.893 0.000000 13.89334 
1 1 1  -21  -30   14 o   24.407   10.753  -0.8034   11.705   0.0000   0.0000  -0.8034   11.705  ?   ?    24.407   10.753 0.000000 10.75343 
1 1 1  -21  -30   15 o   35.317   12.088   16.202   11.776   0.0000   0.0000   16.202   11.776  ?   ?    35.317   12.088 0.000000 12.08782 
1 1 1  -21  -30   16 o   43.134   14.199   27.254   16.260   0.0000   0.0000   27.254   16.260  ?   ?    43.134   14.199 0.000000 14.19901 
1 1 1  -21  -30   17 o   22.536   10.176  -2.4701   11.177   0.0000   0.0000  -2.4701   11.177  ?   ?    22.536   10.176 0.000000 10.17594 
1 1 1  -21  -30   18 o   21.133   9.1114   1.2114   8.0242   0.0000   0.0000   1.2114   8.0242  ?   ?    21.133   9.1114 0.000000 9.111404 
1 1 1  -21  -30   19 o   22.758   10.071   0.5091   10.375   0.0000   0.0000   0.5091   10.375  ?   ?    22.758   10.071 0.000000 10.07111 
1 1 1  -21  -30   20 o   29.207   11.442   11.017   11.146   0.0000   0.0000   11.017   11.146  ?   ?    29.207   11.442 0.000000 11.44226 
1 1 1  -21  -30   21 o   20.679   9.4771  -2.3376   10.157   0.0000   0.0000  -2.3376   10.157  ?   ?    20.679   9.4771 0.000000 9.477120 
1 1 1  -21  -30   22 o   36.017   16.655   29.376   32.369   0.0000   0.0000   29.376   32.369  ?   ?    36.017   16.655 0.000000 16.65506 
1 1 1  -21  -30   23 o   24.762   12.333 -27.0178   27.830   0.0000   0.0000 -27.0178   27.830  ?   ?    24.762   12.333 0.000000 12.33292 
1 1 1  -21  -29    1 o  145.909   7.3094  247.728   24.371   0.0000   0.0000  247.728   24.371  ?   ?   145.909   7.3094 0.000000 7.309435 
1 1 1  -21  -29    2 o  124.532   7.2503  180.677   20.609   0.0000   0.0000  180.677   20.609  ?   ?   124.532   7.2503 0.000000 7.250321 
1 1 1  -21  -29    3 o   61.630   8.9098   45.296   12.223   0.0000   0.0000   45.296   12.223  ?   ?    61.630   8.9098 0.000000 8.909838 
1 1 1  -21  -29    4 o   89.159   8.4091   93.674   16.985   0.0000   0.0000   93.674   16.985  ?   ?    89.159   8.4091 0.000000 8.409071 
1 1 1  -21  -29    5 o   42.964   12.574   22.630   13.170   0.0000   0.0000   22.630   13.170  ?   ?    42.964   12.574 0.000000 12.57378 
1 1 1  -21  -29    6 o  132.882   9.7784  209.555   29.579   0.0000   0.0000  209.555   29.579  ?   ?   132.882   9.7784 0.000000 9.778388 
1 1 1  -21  -29    7 o   54.220   11.378   36.347   13.690   0.0000   0.0000   36.347   13.690  ?   ?    54.220   11.378 0.000000 11.37773 
1 1 1  -21  -29    8 o  119.762   7.9135  168.784   21.605   0.0000   0.0000  168.784   21.605  ?   ?   119.762   7.9135 0.000000 7.913523 
1 1 1  -21  -29    9 o   86.124   9.2626   88.836   18.000   0.0000   0.0000   88.836   18.000  ?   ?    86.124   9.2626 0.000000 9.262553 
1 1 1  -21  -29   10 o   49.128   11.300   30.293   12.461   0.0000   0.0000   30.293   12.461  ?   ?    49.128   11.300 0.000000 11.30019 
1 1 1  -21  -29   11 o   86.667   9.8373   91.242   19.199   0.0000   0.0000   91.242   19.199  ?   ?    86.667   9.8373 0.000000 9.837280 
1 1 1  -21  -29   12 o   72.167   20.650   77.242   35.891   0.0000   0.0000   77.242   35.891  ?   ?    72.167   20.650 0.000000 20.64986 
1 1 1  -21  -29   13 o   37.835   16.946  -0.8003   30.300   0.0000   0.0000  -0.8003   30.300  ?   ?    37.835   16.946 0.000000 16.94638 
1 1 1  -21  -29   14 o   51.853   13.195   36.201   15.721   0.0000   0.0000   36.201   15.721  ?   ?    51.853   13.195 0.000000 13.19517 
1 1 1  -21  -29   15 o   35.679   16.310  -3.3715   29.826   0.0000   0.0000  -3.3715   29.826  ?   ?    35.679   16.310 0.000000 16.31006 
1 1 1  -21  -29   16 o   82.225   9.8780   86.030   18.247   0.0000   0.0000   86.030   18.247  ?   ?    82.225   9.8780 0.000000 9.878031 
1 1 1  -21  -29   17 o   15.343   7.6965 -30.9446   11.742   0.0000   0.0000 -30.9446   11.742  ?   ?    15.343   7.6965 0.000000 7.696527 
1 1 1  -21  -29   18 o   37.333   11.542   19.347   10.877   0.0000   0.0000   19.347   10.877  ?   ?    37.333   11.542 0.000000 11.54172 
1 1 1  -21  -29   19 o   48.188   11.947   33.350   13.132   0.0000   0.0000   33.350   13.132  ?   ?    48.188   11.947 0.000000 11.94708 
1 1 1  -21  -29   20 o   38.248   11.723   21.533   11.250   0.0000   0.0000   21.533   11.250  ?   ?    38.248   11.723 0.000000 11.72270 
1 1 1  -21  -29   21 o   40.769   12.137   25.619   12.185   0.0000   0.0000   25.619   12.185  ?   ?    40.769   12.137 0.000000 12.13730 
1 1 1  -21  -29   22 o   42.948   12.167   29.249   12.521   0.0000   0.0000   29.249   12.521  ?   ?    42.948   12.167 0.000000 12.16662 
1 1 1  -21  -29   24 o   33.650   15.916   21.772   32.471   0.0000   0.0000   21.772   32.471  ?   ?    33.650   15.916 0.000000 15.91593 
1 1 1  -21  -28    1 o  144.559   12.300  248.930   40.375   0.0000   0.0000  248.930   40.375  ?   ?   144.559   12.300 0.000000 12.29997 
1 1 1  -21  -28    2 o  119.868   7.2387  167.204   19.798   0.0000   0.0000  167.204   19.798  ?   ?   119.868   7.2387 0.000000 7.238660 
1 1 1  -21  -28    3 o  153.612   9.2368  276.760   32.377   0.0000   0.0000  276.760   32.377  ?   ?   153.612   9.2368 0.000000 9.236784 
1 1 1  -21  -28    4 o   81.830   8.7909   79.045   16.233   0.0000   0.0000   79.045   16.233  ?   ?    81.830   8.7909 0.000000 8.790873 
1 1 1  -21  -28    5 f  190.688   8.0209  424.439   34.984   0.0000   0.0000  424.439   34.984  ?   ?   190.688   8.0209 0.000000 8.020895 
1 1 1  -21  -28    6 o   98.816   9.6338  115.787   21.547   0.0000   0.0000  115.787   21.547  ?   ?    98.816   9.6338 0.000000 9.633842 
1 1 1  -21  -28    7 o  103.712   10.232  128.227   24.011   0.0000   0.0000  128.227   24.011  ?   ?   103.712   10.232 0.000000 10.23221 
1 1 1  -21  -28    8 o  179.916   7.7520  378.803   31.898   0.0000   0.0000  378.803   31.898  ?   ?   179.916   7.7520 0.000000 7.752048 
1 1 1  -21  -28    9 o   62.506   9.6589   47.168   13.395   0.0000   0.0000   47.168   13.395  ?   ?    62.506   9.6589 0.000000 9.658936 
1 1 1  -21  -28   10 o   25.888   10.769   2.4653   10.558   0.0000   0.0000   2.4653   10.558  ?   ?    25.888   10.769 0.000000 10.76926 
1 1 1  -21  -28   11 o   70.264   10.336   60.226   16.151   0.0000   0.0000   60.226   16.151  ?   ?    70.264   10.336 0.000000 10.33564 
1 1 1  -21  -28   12 o   60.287   12.620   46.215   16.881   0.0000   0.0000   46.215   16.881  ?   ?    60.287   12.620 0.000000 12.62029 
1 1 1  -21  -28   13 o   78.163   20.574   89.437   37.362   0.0000   0.0000   89.437   37.362  ?   ?    78.163   20.574 0.000000 20.57417 
1 1 1  -21  -28   14 o   67.006   20.875   68.737   35.504   0.0000   0.0000   68.737   35.504  ?   ?    67.006   20.875 0.000000 20.87511 
1 1 1  -21  -28   15 o   72.735   10.741   66.946   17.371   0.0000   0.0000   66.946   17.371  ?   ?    72.735   10.741 0.000000 10.74068 
1 1 1  -21  -28   16 o   40.705   13.210   22.116   14.098   0.0000   0.0000   22.116   14.098  ?   ?    40.705   13.210 0.000000 13.21040 
1 1 1  -21  -28   17 o   37.482   12.819   18.540   13.244   0.0000   0.0000   18.540   13.244  ?   ?    37.482   12.819 0.000000 12.81949 
1 1 1  -21  -28   18 o   55.579   13.722   44.450   17.377   0.0000   0.0000   44.450   17.377  ?   ?    55.579   13.722 0.000000 13.72209 
1 1 1  -21  -28   19 o   40.878   11.408   23.242   11.095   0.0000   0.0000   23.242   11.095  ?   ?    40.878   11.408 0.000000 11.40816 
1 1 1  -21  -28   20 o   12.687   6.3932 -25.1471   8.5948   0.0000   0.0000 -25.1471   8.5948  ?   ?    12.687   6.3932 0.000000 6.393185 
1 1 1  -21  -28   21 o   25.957   10.297   7.1282   9.1279   0.0000   0.0000   7.1282   9.1279  ?   ?    25.957   10.297 0.000000 10.29721 
1 1 1  -21  -28   22 o   36.512   16.680   20.020   31.126   0.0000   0.0000   20.020   31.126  ?   ?    36.512   16.680 0.000000 16.67962 
1 1 1  -21  -28   23 o   26.636   10.912   8.0185   10.619   0.0000   0.0000   8.0185   10.619  ?   ?    26.636   10.912 0.000000 10.91215 
1 1 1  -21  -28   24 o   37.348   17.143   32.989   33.411   0.0000   0.0000   32.989   33.411  ?   ?    37.348   17.143 0.000000 17.14344 
1 1 1  -21  -28   25 o   24.218   12.124 -34.0406   28.457   0.0000   0.0000 -34.0406   28.457  ?   ?    24.218   12.124 0.000000 12.12438 
1 1 1  -21  -27    1 o   34.706   14.141   6.2914   17.712   0.0000   0.0000   6.2914   17.712  ?   ?    34.706   14.141 0.000000 14.14061 
1 1 1  -21  -27    2 o   58.152   16.265   42.068   22.526   0.0000   0.0000   42.068   22.526  ?   ?    58.152   16.265 0.000000 16.26469 
1 1 1  -21  -27    3 o   73.295   7.6519   62.984   12.668   0.0000   0.0000   62.984   12.668  ?   ?    73.295   7.6519 0.000000 7.651878 
1 1 1  -21  -27    4 o   55.862   8.5299   37.127   10.578   0.0000   0.0000   37.127   10.578  ?   ?    55.862   8.5299 0.000000 8.529873 
1 1 1  -21  -27    5 o  125.659   7.6914  184.100   22.050   0.0000   0.0000  184.100   22.050  ?   ?   125.659   7.6914 0.000000 7.691434 
1 1 1  -21  -27    6 o  116.902   7.9035  159.727   21.056   0.0000   0.0000  159.727   21.056  ?   ?   116.902   7.9035 0.000000 7.903547 
1 1 1  -21  -27    7 o  137.704   9.5263  223.470   29.887   0.0000   0.0000  223.470   29.887  ?   ?   137.704   9.5263 0.000000 9.526330 
1 1 1  -21  -27    8 o   72.783   11.886   64.549   19.147   0.0000   0.0000   64.549   19.147  ?   ?    72.783   11.886 0.000000 11.88555 
1 1 1  -21  -27    9 o  170.958   7.8161  341.909   30.551   0.0000   0.0000  341.909   30.551  ?   ?   170.958   7.8161 0.000000 7.816061 
1 1 1  -21  -27   10 o   48.422   11.861   29.162   13.060   0.0000   0.0000   29.162   13.060  ?   ?    48.422   11.861 0.000000 11.86072 
1 1 1  -21  -27   11 o   39.963   12.283   19.466   12.341   0.0000   0.0000   19.466   12.341  ?   ?    39.963   12.283 0.000000 12.28310 
1 1 1  -21  -27   12 o   24.805   10.930  -2.3994   12.098   0.0000   0.0000  -2.3994   12.098  ?   ?    24.805   10.930 0.000000 10.93043 
1 1 1  -21  -27   13 o  161.104   8.3188  307.809   30.619   0.0000   0.0000  307.809   30.619  ?   ?   161.104   8.3188 0.000000 8.318849 
1 1 1  -21  -27   14 o   40.631   17.724   4.7026   31.093   0.0000   0.0000   4.7026   31.093  ?   ?    40.631   17.724 0.000000 17.72357 
1 1 1  -21  -27   15 o   89.902   19.620  117.618   39.298   0.0000   0.0000  117.618   39.298  ?   ?    89.902   19.620 0.000000 19.62037 
1 1 1  -21  -27   16 o   45.284   13.481   27.465   15.033   0.0000   0.0000   27.465   15.033  ?   ?    45.284   13.481 0.000000 13.48097 
1 1 1  -21  -27   17 o   35.529   12.234   15.826   12.067   0.0000   0.0000   15.826   12.067  ?   ?    35.529   12.234 0.000000 12.23391 
1 1 1  -21  -27   18 o   32.567   12.562   11.633   13.272   0.0000   0.0000   11.633   13.272  ?   ?    32.567   12.562 0.000000 12.56200 
1 1 1  -21  -27   19 o   26.426   11.113   4.0867   11.426   0.0000   0.0000   4.0867   11.426  ?   ?    26.426   11.113 0.000000 11.11252 
1 1 1  -21  -27   20 o   60.688   20.889   73.703   35.178   0.0000   0.0000   73.703   35.178  ?   ?    60.688   20.889 0.000000 20.88865 
1 1 1  -21  -27   21 o   30.143   14.470 -15.1847   28.973   0.0000   0.0000 -15.1847   28.973  ?   ?    30.143   14.470 0.000000 14.47044 
1 1 1  -21  -27   22 o   40.452   11.871   24.242   11.726   0.0000   0.0000   24.242   11.726  ?   ?    40.452   11.871 0.000000 11.87140 
1 1 1  -21  -27   23 o   38.822   12.215   23.344   12.126   0.0000   0.0000   23.344   12.126  ?   ?    38.822   12.215 0.000000 12.21537 
1 1 1  -21  -27   24 o   52.707   10.443   40.034   12.172   0.0000   0.0000   40.034   12.172  ?   ?    52.707   10.443 0.000000 10.44346 
1 1 1  -21  -27   25 o   39.060   17.708   39.738   34.256   0.0000   0.0000   39.738   34.256  ?   ?    39.060   17.708 0.000000 17.70827 
1 1 1  -21  -27   26 o   28.319   13.540   1.1092   24.812   0.0000   0.0000   1.1092   24.812  ?   ?    28.319   13.540 0.000000 13.53999 
1 1 1  -21  -26    1 o   95.023   7.0552  104.942   15.259   0.0000   0.0000  104.942   15.259  ?   ?    95.023   7.0552 0.000000 7.055211 
1 1 1  -21  -26    2 o  139.741   12.144  231.363   38.519   0.0000   0.0000  231.363   38.519  ?   ?   139.741   12.144 0.000000 12.14441 
1 1 1  -21  -26    3 o  109.225   12.709  142.616   31.230   0.0000   0.0000  142.616   31.230  ?   ?   109.225   12.709 0.000000 12.70934 
1 1 1  -21  -26    4 o   85.841   7.3778   85.982   14.378   0.0000   0.0000   85.982   14.378  ?   ?    85.841   7.3778 0.000000 7.377795 
1 1 1  -21  -26    5 o   67.673   8.1538   53.952   12.395   0.0000   0.0000   53.952   12.395  ?   ?    67.673   8.1538 0.000000 8.153750 
1 1 1  -21  -26    6 o   57.715   10.611   40.264   13.522   0.0000   0.0000   40.264   13.522  ?   ?    57.715   10.611 0.000000 10.61098 
1 1 1  -21  -26    7 o  282.422   9.0169  932.407   58.304   0.0000   0.0000  932.407   58.304  ?   ?   282.422   9.0169 0.000000 9.016917 
1 1 1  -21  -26    8 o   75.713   11.537   69.248   19.393   0.0000   0.0000   69.248   19.393  ?   ?    75.713   11.537 0.000000 11.53709 
1 1 1  -21  -26    9 o  161.349   9.9261  307.358   36.537   0.0000   0.0000  307.358   36.537  ?   ?   161.349   9.9261 0.000000 9.926097 
1 1 1  -21  -26   10 o   98.708   8.2261  114.631   18.445   0.0000   0.0000  114.631   18.445  ?   ?    98.708   8.2261 0.000000 8.226078 
1 1 1  -21  -26   11 o   20.456   9.2275  -4.3962   9.1644   0.0000   0.0000  -4.3962   9.1644  ?   ?    20.456   9.2275 0.000000 9.227452 
1 1 1  -21  -26   12 o  121.006   8.0171  172.314   22.114   0.0000   0.0000  172.314   22.114  ?   ?   121.006   8.0171 0.000000 8.017128 
1 1 1  -21  -26   13 o   39.761   12.861   19.077   13.368   0.0000   0.0000   19.077   13.368  ?   ?    39.761   12.861 0.000000 12.86056 
1 1 1  -21  -26   14 o   89.165   8.8849   95.238   17.920   0.0000   0.0000   95.238   17.920  ?   ?    89.165   8.8849 0.000000 8.884921 
1 1 1  -21  -26   15 o  137.039   15.696  245.486   48.420   0.0000   0.0000  245.486   48.420  ?   ?   137.039   15.696 0.000000 15.69565 
1 1 1  -21  -26   16 o   68.239   20.885   70.994   35.725   0.0000   0.0000   70.994   35.725  ?   ?    68.239   20.885 0.000000 20.88524 
1 1 1  -21  -26   17 o   38.183   12.423   18.623   12.464   0.0000   0.0000   18.623   12.464  ?   ?    38.183   12.423 0.000000 12.42300 
1 1 1  -21  -26   18 o   49.551   13.108   33.445   15.118   0.0000   0.0000   33.445   15.118  ?   ?    49.551   13.108 0.000000 13.10850 
1 1 1  -21  -26   19 o   56.307   12.386   43.087   15.553   0.0000   0.0000   43.087   15.553  ?   ?    56.307   12.386 0.000000 12.38637 
1 1 1  -21  -26   21 o   65.868   11.817   59.766   17.187   0.0000   0.0000   59.766   17.187  ?   ?    65.868   11.817 0.000000 11.81657 
1 1 1  -21  -26   22 o   16.175   7.8451 -12.7735   9.0628   0.0000   0.0000 -12.7735   9.0628  ?   ?    16.175   7.8451 0.000000 7.845147 
1 1 1  -21  -26   23 o   67.767   10.117   62.644   15.237   0.0000   0.0000   62.644   15.237  ?   ?    67.767   10.117 0.000000 10.11703 
1 1 1  -21  -26   24 o   38.782   11.487   22.614   10.937   0.0000   0.0000   22.614   10.937  ?   ?    38.782   11.487 0.000000 11.48743 
1 1 1  -21  -26   25 o   15.564   7.5787 -12.2175   8.6869   0.0000   0.0000 -12.2175   8.6869  ?   ?    15.564   7.5787 0.000000 7.578721 
1 1 1  -21  -26   26 o   40.870   18.105   46.670   33.620   0.0000   0.0000   46.670   33.620  ?   ?    40.870   18.105 0.000000 18.10544 
1 1 1  -21  -26   27 f   29.537   13.958   7.8520   24.869   0.0000   0.0000   7.8520   24.869  ?   ?    29.537   13.958 0.000000 13.95807 
1 1 1  -21  -25    1 f   79.532   7.7007   73.822   13.865   0.0000   0.0000   73.822   13.865  ?   ?    79.532   7.7007 0.000000 7.700666 
1 1 1  -21  -25    2 o  218.623   7.9188  554.083   39.622   0.0000   0.0000  554.083   39.622  ?   ?   218.623   7.9188 0.000000 7.918831 
1 1 1  -21  -25    3 o   58.547   14.526   42.242   19.402   0.0000   0.0000   42.242   19.402  ?   ?    58.547   14.526 0.000000 14.52561 
1 1 1  -21  -25    4 o   95.954   13.203  110.640   28.274   0.0000   0.0000  110.640   28.274  ?   ?    95.954   13.203 0.000000 13.20323 
1 1 1  -21  -25    5 o  158.604   7.2601  291.789   26.327   0.0000   0.0000  291.789   26.327  ?   ?   158.604   7.2601 0.000000 7.260076 
1 1 1  -21  -25    6 o   76.733   7.5501   68.888   13.109   0.0000   0.0000   68.888   13.109  ?   ?    76.733   7.5501 0.000000 7.550120 
1 1 1  -21  -25    7 o  145.213   7.4647  245.133   24.766   0.0000   0.0000  245.133   24.766  ?   ?   145.213   7.4647 0.000000 7.464695 
1 1 1  -21  -25    8 o  167.889   7.7906  328.110   29.902   0.0000   0.0000  328.110   29.902  ?   ?   167.889   7.7906 0.000000 7.790555 
1 1 1  -21  -25    9 o   50.794   13.689   31.946   16.298   0.0000   0.0000   31.946   16.298  ?   ?    50.794   13.689 0.000000 13.68929 
1 1 1  -21  -25   10 o   77.754   11.319   72.923   19.583   0.0000   0.0000   72.923   19.583  ?   ?    77.754   11.319 0.000000 11.31861 
1 1 1  -21  -25   11 o   60.186   10.611   43.984   14.106   0.0000   0.0000   43.984   14.106  ?   ?    60.186   10.611 0.000000 10.61112 
1 1 1  -21  -25   12 o   84.425   8.6706   84.378   16.543   0.0000   0.0000   84.378   16.543  ?   ?    84.425   8.6706 0.000000 8.670649 
1 1 1  -21  -25   13 o   42.561   12.794   22.288   13.490   0.0000   0.0000   22.288   13.490  ?   ?    42.561   12.794 0.000000 12.79445 
1 1 1  -21  -25   14 f   83.110   8.7445   82.355   16.411   0.0000   0.0000   82.355   16.411  ?   ?    83.110   8.7445 0.000000 8.744513 
1 1 1  -21  -25   15 f   55.328   10.249   37.777   12.521   0.0000   0.0000   37.777   12.521  ?   ?    55.328   10.249 0.000000 10.24875 
1 1 1  -21  -25   16 o   62.653   20.505   56.608   33.932   0.0000   0.0000   56.608   33.932  ?   ?    62.653   20.505 0.000000 20.50532 
1 1 1  -21  -25   17 o   96.735   18.500  132.727   39.532   0.0000   0.0000  132.727   39.532  ?   ?    96.735   18.500 0.000000 18.50015 
1 1 1  -21  -25   18 o   50.376   13.070   33.993   15.221   0.0000   0.0000   33.993   15.221  ?   ?    50.376   13.070 0.000000 13.06967 
1 1 1  -21  -25   19 o   59.977   20.780   60.102   34.837   0.0000   0.0000   60.102   34.837  ?   ?    59.977   20.780 0.000000 20.78043 
1 1 1  -21  -25   20 o   42.435   13.973   25.173   15.747   0.0000   0.0000   25.173   15.747  ?   ?    42.435   13.973 0.000000 13.97316 
1 1 1  -21  -25   21 o   40.029   13.845   22.609   15.461   0.0000   0.0000   22.609   15.461  ?   ?    40.029   13.845 0.000000 13.84499 
1 1 1  -21  -25   22 o   51.746   11.654   37.249   13.491   0.0000   0.0000   37.249   13.491  ?   ?    51.746   11.654 0.000000 11.65396 
1 1 1  -21  -25   23 o   52.839   10.268   37.990   11.990   0.0000   0.0000   37.990   11.990  ?   ?    52.839   10.268 0.000000 10.26829 
1 1 1  -21  -25   24 o   68.422   9.8803   63.580   15.049   0.0000   0.0000   63.580   15.049  ?   ?    68.422   9.8803 0.000000 9.880320 
1 1 1  -21  -25   25 o   42.024   13.259   28.745   14.277   0.0000   0.0000   28.745   14.277  ?   ?    42.024   13.259 0.000000 13.25875 
1 1 1  -21  -25   26 o   39.825   12.849   25.941   13.350   0.0000   0.0000   25.941   13.350  ?   ?    39.825   12.849 0.000000 12.84925 
1 1 1  -21  -25   27 o   31.397   14.551   11.063   24.915   0.0000   0.0000   11.063   24.915  ?   ?    31.397   14.551 0.000000 14.55112 
1 1 1  -21  -25   28 o   36.316   16.227   34.326   27.608   0.0000   0.0000   34.326   27.608  ?   ?    36.316   16.227 0.000000 16.22748 
1 1 1  -21  -24    1 o  217.794   12.575  556.961   62.515   0.0000   0.0000  556.961   62.515  ?   ?   217.794   12.575 0.000000 12.57452 
1 1 1  -21  -24    2 f   29.718   8.7202   10.408   6.3273   0.0000   0.0000   10.408   6.3273  ?   ?    29.718   8.7202 0.000000 8.720195 
1 1 1  -21  -24    3 o  197.283   7.7802  450.886   35.118   0.0000   0.0000  450.886   35.118  ?   ?   197.283   7.7802 0.000000 7.780231 
1 1 1  -21  -24    4 o   94.002   13.156  105.916   27.575   0.0000   0.0000  105.916   27.575  ?   ?    94.002   13.156 0.000000 13.15586 
1 1 1  -21  -24    6 o  128.960   7.2009  192.985   21.204   0.0000   0.0000  192.985   21.204  ?   ?   128.960   7.2009 0.000000 7.200933 
1 1 1  -21  -24    7 o  195.462   7.7331  443.587   34.583   0.0000   0.0000  443.587   34.583  ?   ?   195.462   7.7331 0.000000 7.733080 
1 1 1  -21  -24    8 o   75.728   9.0161   67.696   15.345   0.0000   0.0000   67.696   15.345  ?   ?    75.728   9.0161 0.000000 9.016127 
1 1 1  -21  -24    9 o  313.764   9.7252  1152.33   69.868   0.0000   0.0000  1152.33   69.868  ?   ?   313.764   9.7252 0.000000 9.725218 
1 1 1  -21  -24   10 o  229.296   10.964  620.654   57.465   0.0000   0.0000  620.654   57.465  ?   ?   229.296   10.964 0.000000 10.96394 
1 1 1  -21  -24   11 o  119.400   9.8647  168.465   26.761   0.0000   0.0000  168.465   26.761  ?   ?   119.400   9.8647 0.000000 9.864726 
1 1 1  -21  -24   12 f  108.592   7.9481  138.215   19.649   0.0000   0.0000  138.215   19.649  ?   ?   108.592   7.9481 0.000000 7.948098 
1 1 1  -21  -24   13 o   94.072   8.4928  104.404   18.118   0.0000   0.0000  104.404   18.118  ?   ?    94.072   8.4928 0.000000 8.492760 
1 1 1  -21  -24   14 o   80.831   9.2731   78.010   16.872   0.0000   0.0000   78.010   16.872  ?   ?    80.831   9.2731 0.000000 9.273091 
1 1 1  -21  -24   15 o   59.419   11.357   43.734   14.906   0.0000   0.0000   43.734   14.906  ?   ?    59.419   11.357 0.000000 11.35729 
1 1 1  -21  -24   16 o   44.302   12.802   24.850   13.730   0.0000   0.0000   24.850   13.730  ?   ?    44.302   12.802 0.000000 12.80164 
1 1 1  -21  -24   17 o   57.716   20.356   46.585   33.518   0.0000   0.0000   46.585   33.518  ?   ?    57.716   20.356 0.000000 20.35606 
1 1 1  -21  -24   18 o  120.996   15.302  195.206   41.496   0.0000   0.0000  195.206   41.496  ?   ?   120.996   15.302 0.000000 15.30186 
1 1 1  -21  -24   19 o  111.992   10.314  156.459   26.182   0.0000   0.0000  156.459   26.182  ?   ?   111.992   10.314 0.000000 10.31376 
1 1 1  -21  -24   20 o   23.876   10.724  -3.1313   12.226   0.0000   0.0000  -3.1313   12.226  ?   ?    23.876   10.724 0.000000 10.72354 
1 1 1  -21  -24   21 f   41.127   13.245   23.369   14.188   0.0000   0.0000   23.369   14.188  ?   ?    41.127   13.245 0.000000 13.24454 
1 1 1  -21  -24   22 o   22.131   10.309  -7.8393   12.750   0.0000   0.0000  -7.8393   12.750  ?   ?    22.131   10.309 0.000000 10.30867 
1 1 1  -21  -24   23 o   45.149   11.784   28.823   12.325   0.0000   0.0000   28.823   12.325  ?   ?    45.149   11.784 0.000000 11.78420 
1 1 1  -21  -24   24 o   33.243   11.960   15.242   11.626   0.0000   0.0000   15.242   11.626  ?   ?    33.243   11.960 0.000000 11.96000 
1 1 1  -21  -24   25 o   20.951   9.7586  -5.6750   11.425   0.0000   0.0000  -5.6750   11.425  ?   ?    20.951   9.7586 0.000000 9.758639 
1 1 1  -21  -24   26 o   55.016   12.067   45.476   14.800   0.0000   0.0000   45.476   14.800  ?   ?    55.016   12.067 0.000000 12.06745 
1 1 1  -21  -24   27 f   23.524   11.523 -20.5749   20.965   0.0000   0.0000 -20.5749   20.965  ?   ?    23.524   11.523 0.000000 11.52305 
1 1 1  -21  -24   28 o   35.486   15.894   26.889   26.653   0.0000   0.0000   26.889   26.653  ?   ?    35.486   15.894 0.000000 15.89399 
1 1 1  -21  -24   29 o   29.878   14.073   10.437   24.906   0.0000   0.0000   10.437   24.906  ?   ?    29.878   14.073 0.000000 14.07308 
1 1 1  -21  -23    1 o  195.214   7.7100  440.532   34.436   0.0000   0.0000  440.532   34.436  ?   ?   195.214   7.7100 0.000000 7.709968 
1 1 1  -21  -23    2 o  113.939   7.3929  150.442   19.206   0.0000   0.0000  150.442   19.206  ?   ?   113.939   7.3929 0.000000 7.392889 
1 1 1  -21  -23    3 o  155.242   7.3662  278.854   26.140   0.0000   0.0000  278.854   26.140  ?   ?   155.242   7.3662 0.000000 7.366189 
1 1 1  -21  -23    4 o   82.873   7.5250   79.994   14.140   0.0000   0.0000   79.994   14.140  ?   ?    82.873   7.5250 0.000000 7.524980 
1 1 1  -21  -23    5 o   52.277   15.680   32.958   20.278   0.0000   0.0000   32.958   20.278  ?   ?    52.277   15.680 0.000000 15.67979 
1 1 1  -21  -23    7 o  146.593   7.2971  249.186   24.445   0.0000   0.0000  249.186   24.445  ?   ?   146.593   7.2971 0.000000 7.297062 
1 1 1  -21  -23    8 o  145.701   7.2817  246.299   24.244   0.0000   0.0000  246.299   24.244  ?   ?   145.701   7.2817 0.000000 7.281669 
1 1 1  -21  -23    9 o  183.512   7.7484  391.188   32.524   0.0000   0.0000  391.188   32.524  ?   ?   183.512   7.7484 0.000000 7.748399 
1 1 1  -21  -23   10 o  216.116   8.0658  543.344   39.891   0.0000   0.0000  543.344   39.891  ?   ?   216.116   8.0658 0.000000 8.065849 
1 1 1  -21  -23   11 o   30.768   12.548   4.7992   13.962   0.0000   0.0000   4.7992   13.962  ?   ?    30.768   12.548 0.000000 12.54781 
1 1 1  -21  -23   12 o  105.440   10.075  131.725   24.058   0.0000   0.0000  131.725   24.058  ?   ?   105.440   10.075 0.000000 10.07518 
1 1 1  -21  -23   13 o  134.645   7.5237  211.609   23.131   0.0000   0.0000  211.609   23.131  ?   ?   134.645   7.5237 0.000000 7.523698 
1 1 1  -21  -23   14 o  187.603   8.1670  412.134   35.040   0.0000   0.0000  412.134   35.040  ?   ?   187.603   8.1670 0.000000 8.167004 
1 1 1  -21  -23   15 o   63.163   10.559   48.611   14.751   0.0000   0.0000   48.611   14.751  ?   ?    63.163   10.559 0.000000 10.55940 
1 1 1  -21  -23   16 o  143.288   8.0593  242.124   26.366   0.0000   0.0000  242.124   26.366  ?   ?   143.288   8.0593 0.000000 8.059316 
1 1 1  -21  -23   17 o  202.430   8.3593  485.969   38.709   0.0000   0.0000  485.969   38.709  ?   ?   202.430   8.3593 0.000000 8.359291 
1 1 1  -21  -23   19 o   41.196   17.704   10.646   30.110   0.0000   0.0000   10.646   30.110  ?   ?    41.196   17.704 0.000000 17.70445 
1 1 1  -21  -23   20 o   51.351   12.804   35.301   15.020   0.0000   0.0000   35.301   15.020  ?   ?    51.351   12.804 0.000000 12.80354 
1 1 1  -21  -23   21 o  112.344   8.5486  155.159   21.851   0.0000   0.0000  155.159   21.851  ?   ?   112.344   8.5486 0.000000 8.548632 
1 1 1  -21  -23   22 o   71.930   10.379   66.984   16.619   0.0000   0.0000   66.984   16.619  ?   ?    71.930   10.379 0.000000 10.37864 
1 1 1  -21  -23   23 o   53.536   13.452   41.436   16.487   0.0000   0.0000   41.436   16.487  ?   ?    53.536   13.452 0.000000 13.45211 
1 1 1  -21  -23   24 o   66.531   10.545   59.539   15.547   0.0000   0.0000   59.539   15.547  ?   ?    66.531   10.545 0.000000 10.54493 
1 1 1  -21  -23   25 o   38.211   12.813   21.914   13.226   0.0000   0.0000   21.914   13.226  ?   ?    38.211   12.813 0.000000 12.81268 
1 1 1  -21  -23   26 o   42.227   12.744   27.673   13.365   0.0000   0.0000   27.673   13.365  ?   ?    42.227   12.744 0.000000 12.74378 
1 1 1  -21  -23   27 o   53.338   12.290   43.298   14.719   0.0000   0.0000   43.298   14.719  ?   ?    53.338   12.290 0.000000 12.29022 
1 1 1  -21  -23   28 o   35.017   12.643   20.029   13.004   0.0000   0.0000   20.029   13.004  ?   ?    35.017   12.643 0.000000 12.64264 
1 1 1  -21  -23   29 o   16.309   8.3065 -53.4320   17.268   0.0000   0.0000 -53.4320   17.268  ?   ?    16.309   8.3065 0.000000 8.306465 
1 1 1  -21  -22    1 f   84.979   8.6362   84.245   16.591   72.110   21.154  103.639   26.742   77.820   12.263   93.480   12.816 -15.66026 17.73800 
1 1 1  -21  -22    2 o  312.657   9.3202  1132.18   66.728   0.0000   0.0000  1132.18   66.728  ?   ?   312.657   9.3202 0.000000 9.320157 
1 1 1  -21  -22    3 o   90.275   7.4205   94.645   15.221   0.0000   0.0000   94.645   15.221  ?   ?    90.275   7.4205 0.000000 7.420498 
1 1 1  -21  -22    4 o  149.044   12.300  261.178   41.651   0.0000   0.0000  261.178   41.651  ?   ?   149.044   12.300 0.000000 12.29956 
1 1 1  -21  -22    5 o  191.909   7.5542  426.072   33.169   0.0000   0.0000  426.072   33.169  ?   ?   191.909   7.5542 0.000000 7.554162 
1 1 1  -21  -22    6 o  262.151   13.247  809.964   79.355   0.0000   0.0000  809.964   79.355  ?   ?   262.151   13.247 0.000000 13.24742 
1 1 1  -21  -22    7 o  176.999   12.126  369.004   48.906   0.0000   0.0000  369.004   48.906  ?   ?   176.999   12.126 0.000000 12.12621 
1 1 1  -21  -22    8 o  124.842   7.3045  180.844   20.814   0.0000   0.0000  180.844   20.814  ?   ?   124.842   7.3045 0.000000 7.304518 
1 1 1  -21  -22    9 o   40.489   9.9727   19.871   9.1948   0.0000   0.0000   19.871   9.1948  ?   ?    40.489   9.9727 0.000000 9.972737 
1 1 1  -21  -22   10 o  161.736   7.5388  303.697   27.875   0.0000   0.0000  303.697   27.875  ?   ?   161.736   7.5388 0.000000 7.538798 
1 1 1  -21  -22   11 o   35.311   12.078   13.654   11.757   0.0000   0.0000   13.654   11.757  ?   ?    35.311   12.078 0.000000 12.07825 
1 1 1  -21  -22   12 o   27.757   11.329   3.7035   11.394   0.0000   0.0000   3.7035   11.394  ?   ?    27.757   11.329 0.000000 11.32923 
1 1 1  -21  -22   13 o  117.064   9.9714  161.994   26.505   0.0000   0.0000  161.994   26.505  ?   ?   117.064   9.9714 0.000000 9.971359 
1 1 1  -21  -22   14 o  200.969   7.9661  471.486   36.628   0.0000   0.0000  471.486   36.628  ?   ?   200.969   7.9661 0.000000 7.966109 
1 1 1  -21  -22   15 o   32.864   11.722   11.333   11.141   0.0000   0.0000   11.333   11.141  ?   ?    32.864   11.722 0.000000 11.72172 
1 1 1  -21  -22   16 o  185.658   8.1710  405.025   34.692   0.0000   0.0000  405.025   34.692  ?   ?   185.658   8.1710 0.000000 8.171035 
1 1 1  -21  -22   18 o   90.325   8.4450   97.545   17.284   0.0000   0.0000   97.545   17.284  ?   ?    90.325   8.4450 0.000000 8.445027 
1 1 1  -21  -22   19 o   87.120   19.380  108.917   37.707   0.0000   0.0000  108.917   37.707  ?   ?    87.120   19.380 0.000000 19.38042 
1 1 1  -21  -22   21 o   23.239   10.582  -5.2962   12.403   0.0000   0.0000  -5.2962   12.403  ?   ?    23.239   10.582 0.000000 10.58247 
1 1 1  -21  -22   22 o   40.006   12.177   21.480   12.167   0.0000   0.0000   21.480   12.167  ?   ?    40.006   12.177 0.000000 12.17720 
1 1 1  -21  -22   23 o   66.565   10.590   57.927   15.619   0.0000   0.0000   57.927   15.619  ?   ?    66.565   10.590 0.000000 10.58975 
1 1 1  -21  -22   24 o   65.560   12.136   59.537   17.568   0.0000   0.0000   59.537   17.568  ?   ?    65.560   12.136 0.000000 12.13573 
1 1 1  -21  -22   25 f   48.440   14.109   36.321   16.618   0.0000   0.0000   36.321   16.618  ?   ?    48.440   14.109 0.000000 14.10943 
1 1 1  -21  -22   26 o   32.593   12.271   14.490   12.472   0.0000   0.0000   14.490   12.472  ?   ?    32.593   12.271 0.000000 12.27131 
1 1 1  -21  -22   27 o   30.237   12.057   11.426   12.578   0.0000   0.0000   11.426   12.578  ?   ?    30.237   12.057 0.000000 12.05730 
1 1 1  -21  -22   28 o   21.753   9.9650  -2.4669   11.212   0.0000   0.0000  -2.4669   11.212  ?   ?    21.753   9.9650 0.000000 9.964980 
1 1 1  -21  -22   29 o   24.668   10.823   4.0329   11.745   0.0000   0.0000   4.0329   11.745  ?   ?    24.668   10.823 0.000000 10.82331 
1 1 1  -21  -22   30 o   42.152   17.764   50.862   29.296   0.0000   0.0000   50.862   29.296  ?   ?    42.152   17.764 0.000000 17.76368 
1 1 1  -21  -21    1 f   92.505   8.0036   99.385   16.806  112.330   22.385   82.663   25.442   98.032   10.105   83.142   13.834 14.89032 17.13193 
1 1 1  -21  -21    2 o  236.770   8.5044  647.903   46.085  621.466   62.874  678.597   67.748  230.967   11.915  241.253   12.290 -10.28653 17.11763 
1 1 1  -21  -21    3 o  216.380   12.387  546.957   61.186   0.0000   0.0000  546.957   61.186  ?   ?   216.380   12.387 0.000000 12.38664 
1 1 1  -21  -21    4 o  193.097   7.7638  430.984   34.298   0.0000   0.0000  430.984   34.298  ?   ?   193.097   7.7638 0.000000 7.763816 
1 1 1  -21  -21    5 o  196.799   7.6669  447.791   34.523   0.0000   0.0000  447.791   34.523  ?   ?   196.799   7.6669 0.000000 7.666948 
1 1 1  -21  -21    6 o  142.061   7.2252  233.504   23.453   0.0000   0.0000  233.504   23.453  ?   ?   142.061   7.2252 0.000000 7.225183 
1 1 1  -21  -21    7 o  131.967   12.090  205.371   36.171   0.0000   0.0000  205.371   36.171  ?   ?   131.967   12.090 0.000000 12.09045 
1 1 1  -21  -21    8 o  205.863   12.423  498.935   58.354   0.0000   0.0000  498.935   58.354  ?   ?   205.863   12.423 0.000000 12.42271 
1 1 1  -21  -21    9 o  110.581   7.2196  141.945   18.202   0.0000   0.0000  141.945   18.202  ?   ?   110.581   7.2196 0.000000 7.219637 
1 1 1  -21  -21   10 o  102.282   9.0671  122.544   21.040   0.0000   0.0000  122.544   21.040  ?   ?   102.282   9.0671 0.000000 9.067089 
1 1 1  -21  -21   11 o  176.621   8.0118  362.536   32.355   0.0000   0.0000  362.536   32.355  ?   ?   176.621   8.0118 0.000000 8.011767 
1 1 1  -21  -21   12 o  152.475   7.6484  270.280   26.649   0.0000   0.0000  270.280   26.649  ?   ?   152.475   7.6484 0.000000 7.648396 
1 1 1  -21  -21   13 o  177.781   10.119  371.608   41.069   0.0000   0.0000  371.608   41.069  ?   ?   177.781   10.119 0.000000 10.11885 
1 1 1  -21  -21   14 o   96.739   7.8589  109.572   17.279   0.0000   0.0000  109.572   17.279  ?   ?    96.739   7.8589 0.000000 7.858869 
1 1 1  -21  -21   15 o   61.689   9.7153   45.714   13.285   0.0000   0.0000   45.714   13.285  ?   ?    61.689   9.7153 0.000000 9.715269 
1 1 1  -21  -21   16 o   79.005   19.690   82.961   35.533   0.0000   0.0000   82.961   35.533  ?   ?    79.005   19.690 0.000000 19.69022 
1 1 1  -21  -21   17 o   69.315   10.326   58.275   15.908   0.0000   0.0000   58.275   15.908  ?   ?    69.315   10.326 0.000000 10.32629 
1 1 1  -21  -21   18 o   47.388   11.388   28.184   12.218   0.0000   0.0000   28.184   12.218  ?   ?    47.388   11.388 0.000000 11.38847 
1 1 1  -21  -21   19 o   44.982   12.781   25.924   13.797   0.0000   0.0000   25.924   13.797  ?   ?    44.982   12.781 0.000000 12.78091 
1 1 1  -21  -21   20 o  105.350   17.626  153.708   41.066   0.0000   0.0000  153.708   41.066  ?   ?   105.350   17.626 0.000000 17.62592 
1 1 1  -21  -21   21 o   98.699   18.449  141.152   40.209   0.0000   0.0000  141.152   40.209  ?   ?    98.699   18.449 0.000000 18.44897 
1 1 1  -21  -21   22 o   41.964   12.496   23.541   12.915   0.0000   0.0000   23.541   12.915  ?   ?    41.964   12.496 0.000000 12.49606 
1 1 1  -21  -21   23 o   66.795   9.7478   56.798   14.486   0.0000   0.0000   56.798   14.486  ?   ?    66.795   9.7478 0.000000 9.747752 
1 1 1  -21  -21   24 o   53.414   11.617   38.808   13.819   0.0000   0.0000   38.808   13.819  ?   ?    53.414   11.617 0.000000 11.61692 
1 1 1  -21  -21   25 o   31.522   12.644   10.883   13.914   0.0000   0.0000   10.883   13.914  ?   ?    31.522   12.644 0.000000 12.64369 
1 1 1  -21  -21   26 o   46.041   12.585   31.331   13.659   0.0000   0.0000   31.331   13.659  ?   ?    46.041   12.585 0.000000 12.58452 
1 1 1  -21  -21   27 o   49.854   12.084   36.547   13.665   0.0000   0.0000   36.547   13.665  ?   ?    49.854   12.084 0.000000 12.08427 
1 1 1  -21  -21   28 o   24.618   10.373   4.6500   9.9882   0.0000   0.0000   4.6500   9.9882  ?   ?    24.618   10.373 0.000000 10.37323 
1 1 1  -21  -21   29 o   18.034   8.6536 -10.0810   10.337   0.0000   0.0000 -10.0810   10.337  ?   ?    18.034   8.6536 0.000000 8.653605 
1 1 1  -21  -21   30 o   34.337   12.479   19.573   12.697   0.0000   0.0000   19.573   12.697  ?   ?    34.337   12.479 0.000000 12.47909 
1 1 1  -21  -21   31 o   31.327   14.670   11.779   26.386   0.0000   0.0000   11.779   26.386  ?   ?    31.327   14.670 0.000000 14.66987 
1 1 1  -21  -20    1 o  321.207   9.6930  1192.81   71.293  1225.89   99.033  1157.22  102.715  324.402   13.345  314.806   14.270 9.595520 19.53783 
1 1 1  -21  -20    2 o  100.762   7.8942  117.714   18.090  116.454   24.200  119.309   27.233   99.734   10.754  100.702   12.035 -0.9680786 16.13961 
1 1 1  -21  -20    3 o  211.247   8.2106  515.477   39.686  469.970   53.812  569.745   58.764  200.876   11.737  221.268   11.626 -20.39253 16.51992 
1 1 1  -21  -20    4 o  324.804   9.7993  1221.96   72.882  1182.22  100.637  1265.80  105.690  317.829   13.845  328.788   14.055 -10.95868 19.72897 
1 1 1  -21  -20    5 o  168.053   7.5277  326.365   28.927   0.0000   0.0000  326.365   28.927  ?   ?   168.053   7.5277 0.000000 7.527712 
1 1 1  -21  -20    6 o   99.647   7.4679  115.199   16.935   0.0000   0.0000  115.199   16.935  ?   ?    99.647   7.4679 0.000000 7.467853 
1 1 1  -21  -20    7 o  103.289   7.4700  123.794   17.568   0.0000   0.0000  123.794   17.568  ?   ?   103.289   7.4700 0.000000 7.470009 
1 1 1  -21  -20    8 o  115.829   11.808  158.293   30.916   0.0000   0.0000  158.293   30.916  ?   ?   115.829   11.808 0.000000 11.80814 
1 1 1  -21  -20    9 o  276.516   13.591  902.735   85.889   0.0000   0.0000  902.735   85.889  ?   ?   276.516   13.591 0.000000 13.59088 
1 1 1  -21  -20   10 o   75.538   7.8870   66.755   13.457   0.0000   0.0000   66.755   13.457  ?   ?    75.538   7.8870 0.000000 7.887002 
1 1 1  -21  -20   11 o  135.561   9.2204  214.652   28.483   0.0000   0.0000  214.652   28.483  ?   ?   135.561   9.2204 0.000000 9.220383 
1 1 1  -21  -20   12 o   38.776   11.403   17.966   10.809   0.0000   0.0000   17.966   10.809  ?   ?    38.776   11.403 0.000000 11.40308 
1 1 1  -21  -20   13 o  107.433   7.9029  134.650   19.327   0.0000   0.0000  134.650   19.327  ?   ?   107.433   7.9029 0.000000 7.902938 
1 1 1  -21  -20   14 o   80.650   11.176   77.948   20.108   0.0000   0.0000   77.948   20.108  ?   ?    80.650   11.176 0.000000 11.17582 
1 1 1  -21  -20   15 o   84.329   15.237   88.318   28.373   0.0000   0.0000   88.318   28.373  ?   ?    84.329   15.237 0.000000 15.23746 
1 1 1  -21  -20   16 o   95.094   9.6423  107.308   20.730   0.0000   0.0000  107.308   20.730  ?   ?    95.094   9.6423 0.000000 9.642292 
1 1 1  -21  -20   17 o  104.444   8.4812  128.698   20.132   0.0000   0.0000  128.698   20.132  ?   ?   104.444   8.4812 0.000000 8.481173 
1 1 1  -21  -20   18 o   82.691   8.6119   81.378   16.086   0.0000   0.0000   81.378   16.086  ?   ?    82.691   8.6119 0.000000 8.611930 
1 1 1  -21  -20   19 o  117.585   8.1627  164.029   21.867   0.0000   0.0000  164.029   21.867  ?   ?   117.585   8.1627 0.000000 8.162747 
1 1 1  -21  -20   20 o   83.604   9.6367   85.184   18.132   0.0000   0.0000   85.184   18.132  ?   ?    83.604   9.6367 0.000000 9.636728 
1 1 1  -21  -20   21 o   93.633   18.906  126.112   39.183   0.0000   0.0000  126.112   39.183  ?   ?    93.633   18.906 0.000000 18.90631 
1 1 1  -21  -20   22 o   41.318   16.292   19.460   22.722   0.0000   0.0000   19.460   22.722  ?   ?    41.318   16.292 0.000000 16.29184 
1 1 1  -21  -20   23 o   40.467   11.926   21.805   11.813   0.0000   0.0000   21.805   11.813  ?   ?    40.467   11.926 0.000000 11.92578 
1 1 1  -21  -20   24 o   35.851   11.821   16.907   11.269   0.0000   0.0000   16.907   11.269  ?   ?    35.851   11.821 0.000000 11.82138 
1 1 1  -21  -20   25 o   30.152   11.920   9.5472   12.191   0.0000   0.0000   9.5472   12.191  ?   ?    30.152   11.920 0.000000 11.91973 
1 1 1  -21  -20   26 o   44.259   14.034   29.895   15.977   0.0000   0.0000   29.895   15.977  ?   ?    44.259   14.034 0.000000 14.03384 
1 1 1  -21  -20   27 o   63.592   9.6754   53.848   13.661   0.0000   0.0000   53.848   13.661  ?   ?    63.592   9.6754 0.000000 9.675375 
1 1 1  -21  -20   28 o   46.700   11.984   32.182   12.892   0.0000   0.0000   32.182   12.892  ?   ?    46.700   11.984 0.000000 11.98374 
1 1 1  -21  -20   29 o   27.188   11.299   7.6123   11.605   0.0000   0.0000   7.6123   11.605  ?   ?    27.188   11.299 0.000000 11.29875 
1 1 1  -21  -20   30 o   30.840   12.054   13.888   12.345   0.0000   0.0000   13.888   12.345  ?   ?    30.840   12.054 0.000000 12.05376 
1 1 1  -21  -20   31 o   49.595   18.741   64.899   29.151   0.0000   0.0000   64.899   29.151  ?   ?    49.595   18.741 0.000000 18.74133 
1 1 1  -21  -19    1 o  150.428   10.514  262.743   36.028  262.743   36.028   0.0000   0.0000  150.428   10.514  ?   ?  0.000000 10.51370 
1 1 1  -21  -19    2 o  218.265   8.2842  549.790   41.375  594.320   56.536  498.434   60.715  226.387   10.926  206.799   12.871 19.58818 16.88292 
1 1 1  -21  -19    3 o   96.873   8.2813  108.960   18.214   84.513   23.599  144.988   28.648   84.424   12.577  111.302   11.388 -26.87794 16.96626 
1 1 1  -21  -19    4 o  100.075   8.2324  116.260   18.720  104.241   24.183  134.228   29.569   94.145   11.440  106.815   12.300 -12.66993 16.79726 
1 1 1  -21  -19    5 o  154.685   7.8652  276.619   27.799  283.327   37.072  268.003   42.019  156.058   10.422  151.340   12.215 4.717819 16.05696 
1 1 1  -21  -19    6 o  223.185   8.0564  575.663   41.152   0.0000   0.0000  575.663   41.152  ?   ?   223.185   8.0564 0.000000 8.056393 
1 1 1  -21  -19    7 o  155.105   7.4857  278.189   26.538   0.0000   0.0000  278.189   26.538  ?   ?   155.105   7.4857 0.000000 7.485729 
1 1 1  -21  -19    8 o  472.087   12.140  2604.24  131.274   0.0000   0.0000  2604.24  131.274  ?   ?   472.087   12.140 0.000000 12.13997 
1 1 1  -21  -19    9 o  226.299   12.811  602.059   66.188   0.0000   0.0000  602.059   66.188  ?   ?   226.299   12.811 0.000000 12.81085 
1 1 1  -21  -19   10 o  139.436   12.084  229.259   38.245   0.0000   0.0000  229.259   38.245  ?   ?   139.436   12.084 0.000000 12.08383 
1 1 1  -21  -19   11 o  109.416   7.2348  138.957   18.045   0.0000   0.0000  138.957   18.045  ?   ?   109.416   7.2348 0.000000 7.234761 
1 1 1  -21  -19   12 o   25.500   9.2410   6.2777   6.9560   0.0000   0.0000   6.2777   6.9560  ?   ?    25.500   9.2410 0.000000 9.241012 
1 1 1  -21  -19   13 o   61.798   8.8995   45.280   12.245   0.0000   0.0000   45.280   12.245  ?   ?    61.798   8.8995 0.000000 8.899463 
1 1 1  -21  -19   15 o   78.803   11.183   74.502   19.636   0.0000   0.0000   74.502   19.636  ?   ?    78.803   11.183 0.000000 11.18303 
1 1 1  -21  -19   16 o   28.359   11.367   4.9376   11.236   0.0000   0.0000   4.9376   11.236  ?   ?    28.359   11.367 0.000000 11.36653 
1 1 1  -21  -19   17 o  154.101   7.7506  277.599   27.293   0.0000   0.0000  277.599   27.293  ?   ?   154.101   7.7506 0.000000 7.750601 
1 1 1  -21  -19   18 o   78.915   8.9668   74.180   15.934   0.0000   0.0000   74.180   15.934  ?   ?    78.915   8.9668 0.000000 8.966807 
1 1 1  -21  -19   19 o   42.369   12.467   22.371   12.918   0.0000   0.0000   22.371   12.918  ?   ?    42.369   12.467 0.000000 12.46707 
1 1 1  -21  -19   20 o   58.686   11.191   43.079   14.507   0.0000   0.0000   43.079   14.507  ?   ?    58.686   11.191 0.000000 11.19122 
1 1 1  -21  -19   21 o   58.948   9.7685   43.000   12.739   0.0000   0.0000   43.000   12.739  ?   ?    58.948   9.7685 0.000000 9.768473 
1 1 1  -21  -19   22 f   45.402   16.655   26.582   22.693   0.0000   0.0000   26.582   22.693  ?   ?    45.402   16.655 0.000000 16.65452 
1 1 1  -21  -19   23 o   36.625   15.223   11.166   21.068   0.0000   0.0000   11.166   21.068  ?   ?    36.625   15.223 0.000000 15.22259 
1 1 1  -21  -19   24 o   25.477   10.623   3.5584   10.308   0.0000   0.0000   3.5584   10.308  ?   ?    25.477   10.623 0.000000 10.62321 
1 1 1  -21  -19   25 o   55.810   10.658   41.118   13.139   0.0000   0.0000   41.118   13.139  ?   ?    55.810   10.658 0.000000 10.65795 
1 1 1  -21  -19   26 o   37.795   12.819   20.043   13.239   0.0000   0.0000   20.043   13.239  ?   ?    37.795   12.819 0.000000 12.81905 
1 1 1  -21  -19   27 o   38.016   13.695   21.191   15.248   0.0000   0.0000   21.191   15.248  ?   ?    38.016   13.695 0.000000 13.69471 
1 1 1  -21  -19   28 o   38.227   12.354   21.494   12.338   0.0000   0.0000   21.494   12.338  ?   ?    38.227   12.354 0.000000 12.35436 
1 1 1  -21  -19   29 o   33.796   11.732   16.542   11.106   0.0000   0.0000   16.542   11.106  ?   ?    33.796   11.732 0.000000 11.73189 
1 1 1  -21  -19   30 o   18.173   8.7090 -10.0317   10.395   0.0000   0.0000 -10.0317   10.395  ?   ?    18.173   8.7090 0.000000 8.708990 
1 1 1  -21  -19   31 o   53.171   12.031   43.928   14.321   0.0000   0.0000   43.928   14.321  ?   ?    53.171   12.031 0.000000 12.03087 
1 1 1  -21  -18    1 o  338.814   13.930  1334.95  107.967  1334.95  107.967   0.0000   0.0000  338.814   13.930  ?   ?  0.000000 13.93018 
1 1 1  -21  -18    2 o  347.338   14.159  1404.87  112.504  1404.87  112.504   0.0000   0.0000  347.338   14.159  ?   ?  0.000000 14.15876 
1 1 1  -21  -18    3 o  343.941   10.064  1367.56   79.269  1357.96  110.193  1377.86  114.117  341.333   14.113  343.664   14.518 -2.331055 20.24685 
1 1 1  -21  -18    4 o  123.034   7.8666  175.088   22.071  166.539   29.098  186.672   33.871  119.508   10.735  126.361   11.830 -6.852852 15.97485 
1 1 1  -21  -18    5 o  260.528   8.8323  784.215   52.674  770.955   72.214  799.291   77.001  257.364   12.275  261.866   12.866 -4.502106 17.78255 
1 1 1  -21  -18    6 o  241.109   8.5720  671.887   47.305  610.697   64.584  742.709   69.482  228.826   12.358  252.518   12.037 -23.69290 17.25139 
1 1 1  -21  -18    7 o  371.911   15.569  1628.89  132.447   0.0000   0.0000  1628.89  132.447  ?   ?   371.911   15.569 0.000000 15.56911 
1 1 1  -21  -18    8 o  123.689   7.3623  177.071   20.781   0.0000   0.0000  177.071   20.781  ?   ?   123.689   7.3623 0.000000 7.362297 
1 1 1  -21  -18    9 o  172.584   7.6033  344.560   30.008   0.0000   0.0000  344.560   30.008  ?   ?   172.584   7.6033 0.000000 7.603271 
1 1 1  -21  -18   10 o  132.303   12.634  206.758   37.855   0.0000   0.0000  206.758   37.855  ?   ?   132.303   12.634 0.000000 12.63432 
1 1 1  -21  -18   12 o   56.856   8.4201   38.248   10.643   0.0000   0.0000   38.248   10.643  ?   ?    56.856   8.4201 0.000000 8.420073 
1 1 1  -21  -18   13 o  123.111   7.3739  175.940   20.716   0.0000   0.0000  175.940   20.716  ?   ?   123.111   7.3739 0.000000 7.373888 
1 1 1  -21  -18   14 o   62.123   12.680   47.094   17.446   0.0000   0.0000   47.094   17.446  ?   ?    62.123   12.680 0.000000 12.67964 
1 1 1  -21  -18   15 o  108.661   10.003  139.230   24.637   0.0000   0.0000  139.230   24.637  ?   ?   108.661   10.003 0.000000 10.00256 
1 1 1  -21  -18   16 o   81.005   11.003   78.558   19.905   0.0000   0.0000   78.558   19.905  ?   ?    81.005   11.003 0.000000 11.00325 
1 1 1  -21  -18   17 o   79.183   8.8690   74.197   15.823   0.0000   0.0000   74.197   15.823  ?   ?    79.183   8.8690 0.000000 8.869000 
1 1 1  -21  -18   18 o  160.055   7.7469  299.657   28.340   0.0000   0.0000  299.657   28.340  ?   ?   160.055   7.7469 0.000000 7.746941 
1 1 1  -21  -18   19 o  162.269   8.0738  309.700   29.940   0.0000   0.0000  309.700   29.940  ?   ?   162.269   8.0738 0.000000 8.073848 
1 1 1  -21  -18   20 o  103.359   8.0561  126.663   18.938   0.0000   0.0000  126.663   18.938  ?   ?   103.359   8.0561 0.000000 8.056096 
1 1 1  -21  -18   21 o   49.072   11.260   30.523   12.397   0.0000   0.0000   30.523   12.397  ?   ?    49.072   11.260 0.000000 11.25973 
1 1 1  -21  -18   22 o   95.185   8.2775  109.066   17.883   0.0000   0.0000  109.066   17.883  ?   ?    95.185   8.2775 0.000000 8.277541 
1 1 1  -21  -18   23 o   24.334   11.575 -17.7303   17.657   0.0000   0.0000 -17.7303   17.657  ?   ?    24.334   11.575 0.000000 11.57538 
1 1 1  -21  -18   24 o   56.642   10.414   41.185   13.025   0.0000   0.0000   41.185   13.025  ?   ?    56.642   10.414 0.000000 10.41448 
1 1 1  -21  -18   25 f   15.590   7.5917 -14.1479   8.7202   0.0000   0.0000 -14.1479   8.7202  ?   ?    15.590   7.5917 0.000000 7.591665 
1 1 1  -21  -18   26 o   29.847   11.221   10.229   10.420   0.0000   0.0000   10.229   10.420  ?   ?    29.847   11.221 0.000000 11.22084 
1 1 1  -21  -18   27 o   26.370   11.403   2.9420   12.640   0.0000   0.0000   2.9420   12.640  ?   ?    26.370   11.403 0.000000 11.40274 
1 1 1  -21  -18   28 o   89.044   8.8574  102.120   17.841   0.0000   0.0000  102.120   17.841  ?   ?    89.044   8.8574 0.000000 8.857395 
1 1 1  -21  -18   29 o   24.963   10.767   3.2188   11.214   0.0000   0.0000   3.2188   11.214  ?   ?    24.963   10.767 0.000000 10.76693 
1 1 1  -21  -18   30 o   30.732   11.878   12.831   11.884   0.0000   0.0000   12.831   11.884  ?   ?    30.732   11.878 0.000000 11.87827 
1 1 1  -21  -18   31 o   19.598   9.2029  -6.0551   10.508   0.0000   0.0000  -6.0551   10.508  ?   ?    19.598   9.2029 0.000000 9.202923 
1 1 1  -21  -18   32 o   39.924   12.638   26.119   12.963   0.0000   0.0000   26.119   12.963  ?   ?    39.924   12.638 0.000000 12.63841 
1 1 1  -21  -17    1 o  264.534   12.229  810.943   73.960  810.943   73.960   0.0000   0.0000  264.534   12.229  ?   ?  0.000000 12.22898 
1 1 1  -21  -17    2 o  222.179   11.343  571.950   57.581  571.950   57.581   0.0000   0.0000  222.179   11.343  ?   ?  0.000000 11.34276 
1 1 1  -21  -17    3 o  271.483   12.345  855.464   76.629  855.464   76.629   0.0000   0.0000  271.483   12.345  ?   ?  0.000000 12.34501 
1 1 1  -21  -17    4 o   79.567   8.4557   73.762   15.188   66.691   20.184   82.989   23.058   74.939   12.166   83.742   12.384 -8.803108 17.36042 
1 1 1  -21  -17    5 o  180.474   7.9438  375.948   32.785  358.015   44.343  397.572   48.692  175.528   11.077  184.902   11.545 -9.373474 15.99911 
1 1 1  -21  -17    6 o   81.279   8.7964   77.104   16.129   80.293   20.602   72.052   25.926   82.524   11.177   77.240   15.183 5.283951 18.85363 
1 1 1  -21  -17    7 o  160.412   7.9032  297.424   28.973  288.397   38.753  308.865   43.627  157.380   10.807  162.661   11.780 -5.281021 15.98579 
1 1 1  -21  -17    8 o  194.473   7.8433  437.026   34.895   0.0000   0.0000  437.026   34.895  ?   ?   194.473   7.8433 0.000000 7.843277 
1 1 1  -21  -17    9 o  112.927   12.974  150.856   32.977   0.0000   0.0000  150.856   32.977  ?   ?   112.927   12.974 0.000000 12.97363 
1 1 1  -21  -17   10 o  215.082   7.8684  535.104   38.731   0.0000   0.0000  535.104   38.731  ?   ?   215.082   7.8684 0.000000 7.868414 
1 1 1  -21  -17   11 o  136.259   12.001  218.577   37.104   0.0000   0.0000  218.577   37.104  ?   ?   136.259   12.001 0.000000 12.00077 
1 1 1  -21  -17   14 o  142.899   7.5146  236.968   24.530   0.0000   0.0000  236.968   24.530  ?   ?   142.899   7.5146 0.000000 7.514592 
1 1 1  -21  -17   15 o  366.435   10.731  1574.11   90.047   0.0000   0.0000  1574.11   90.047  ?   ?   366.435   10.731 0.000000 10.73099 
1 1 1  -21  -17   16 o  177.461   9.9267  369.555   40.223   0.0000   0.0000  369.555   40.223  ?   ?   177.461   9.9267 0.000000 9.926705 
1 1 1  -21  -17   17 o  137.632   9.4720  222.683   29.703   0.0000   0.0000  222.683   29.703  ?   ?   137.632   9.4720 0.000000 9.472016 
1 1 1  -21  -17   18 o  144.623   7.5419  244.151   24.918   0.0000   0.0000  244.151   24.918  ?   ?   144.623   7.5419 0.000000 7.541883 
1 1 1  -21  -17   19 o   40.343   11.162   20.028   10.672   0.0000   0.0000   20.028   10.672  ?   ?    40.343   11.162 0.000000 11.16197 
1 1 1  -21  -17   20 o   62.428   9.1477   47.031   12.703   0.0000   0.0000   47.031   12.703  ?   ?    62.428   9.1477 0.000000 9.147662 
1 1 1  -21  -17   21 o  159.014   7.7416  298.974   28.136   0.0000   0.0000  298.974   28.136  ?   ?   159.014   7.7416 0.000000 7.741583 
1 1 1  -21  -17   22 o   41.917   11.562   22.409   11.470   0.0000   0.0000   22.409   11.470  ?   ?    41.917   11.562 0.000000 11.56191 
1 1 1  -21  -17   23 f   30.723   11.387   9.9959   10.655   0.0000   0.0000   9.9959   10.655  ?   ?    30.723   11.387 0.000000 11.38697 
1 1 1  -21  -17   24 o   26.865   12.423  -9.4901   18.006   0.0000   0.0000  -9.4901   18.006  ?   ?    26.865   12.423 0.000000 12.42254 
1 1 1  -21  -17   25 o   31.191   11.418   11.195   10.658   0.0000   0.0000   11.195   10.658  ?   ?    31.191   11.418 0.000000 11.41821 
1 1 1  -21  -17   26 o   56.784   10.315   42.113   12.933   0.0000   0.0000   42.113   12.933  ?   ?    56.784   10.315 0.000000 10.31488 
1 1 1  -21  -17   27 o   45.671   11.360   28.723   11.845   0.0000   0.0000   28.723   11.845  ?   ?    45.671   11.360 0.000000 11.36026 
1 1 1  -21  -17   28 o   39.731   13.612   23.281   14.932   0.0000   0.0000   23.281   14.932  ?   ?    39.731   13.612 0.000000 13.61160 
1 1 1  -21  -17   29 o   17.404   8.3926 -12.3779   10.005   0.0000   0.0000 -12.3779   10.005  ?   ?    17.404   8.3926 0.000000 8.392573 
1 1 1  -21  -17   30 o   58.892   11.052   49.185   14.372   0.0000   0.0000   49.185   14.372  ?   ?    58.892   11.052 0.000000 11.05151 
1 1 1  -21  -17   31 o   43.355   11.363   28.095   11.428   0.0000   0.0000   28.095   11.428  ?   ?    43.355   11.363 0.000000 11.36269 
1 1 1  -21  -17   32 o   26.703   11.082   7.5197   11.143   0.0000   0.0000   7.5197   11.143  ?   ?    26.703   11.082 0.000000 11.08213 
1 1 1  -21  -16    1 o  359.447   10.266  1490.53   84.503  1469.83  118.425  1512.00  120.614  355.788   14.550  360.845   14.611 -5.056702 20.62012 
1 1 1  -21  -16    2 o  504.107   18.474  2974.47  213.137  2974.47  213.137   0.0000   0.0000  504.107   18.474  ?   ?  0.000000 18.47447 
1 1 1  -21  -16    3 o  332.836   13.800  1287.20  105.063  1287.20  105.063   0.0000   0.0000  332.836   13.800  ?   ?  0.000000 13.79954 
1 1 1  -21  -16    4 o   70.222   8.0550   57.508   12.733   50.960   16.801   66.342   19.515   65.423   11.628   74.847   11.761 -9.424110 16.53908 
1 1 1  -21  -16    5 o  166.255   7.7473  318.907   29.446  324.662   40.336  312.341   43.086  167.285   10.572  163.876   11.543 3.408218 15.65264 
1 1 1  -21  -16    6 o  111.939   7.6486  144.960   19.510  129.100   26.525  163.654   28.796  105.027   11.189  118.476   10.718 -13.44836 15.49418 
1 1 1  -21  -16    7 o   87.240   8.5764   88.628   16.931   84.417   21.707   95.168   27.052   84.585   11.492   89.428   13.626 -4.843170 17.82465 
1 1 1  -21  -16    8 o  112.934   8.0160  147.831   20.618  172.048   26.985  113.865   31.959  121.571   9.7648   97.620   14.740 23.95135 17.68065 
1 1 1  -21  -16    9 o  229.757   8.2252  610.204   43.253   0.0000   0.0000  610.204   43.253  ?   ?   229.757   8.2252 0.000000 8.225223 
1 1 1  -21  -16   10 o  119.059   7.3618  164.124   19.995   0.0000   0.0000  164.124   19.995  ?   ?   119.059   7.3618 0.000000 7.361760 
1 1 1  -21  -16   11 o  223.822   7.9939  579.618   40.951   0.0000   0.0000  579.618   40.951  ?   ?   223.822   7.9939 0.000000 7.993857 
1 1 1  -21  -16   13 o  183.818   12.586  398.058   52.716   0.0000   0.0000  398.058   52.716  ?   ?   183.818   12.586 0.000000 12.58581 
1 1 1  -21  -16   14 o  216.035   7.9560  541.090   39.335   0.0000   0.0000  541.090   39.335  ?   ?   216.035   7.9560 0.000000 7.955969 
1 1 1  -21  -16   15 o  118.157   9.1601  163.319   24.618   0.0000   0.0000  163.319   24.618  ?   ?   118.157   9.1601 0.000000 9.160070 
1 1 1  -21  -16   16 o  216.103   8.2776  543.287   40.932   0.0000   0.0000  543.287   40.932  ?   ?   216.103   8.2776 0.000000 8.277560 
1 1 1  -21  -16   17 o  107.726   10.027  136.998   24.477   0.0000   0.0000  136.998   24.477  ?   ?   107.726   10.027 0.000000 10.02679 
1 1 1  -21  -16   18 f  149.192   9.4654  261.919   32.206   0.0000   0.0000  261.919   32.206  ?   ?   149.192   9.4654 0.000000 9.465383 
1 1 1  -21  -16   19 o  153.274   7.5153  274.455   26.326   0.0000   0.0000  274.455   26.326  ?   ?   153.274   7.5153 0.000000 7.515283 
1 1 1  -21  -16   20 o   21.990   9.7755  -3.0853   9.8857   0.0000   0.0000  -3.0853   9.8857  ?   ?    21.990   9.7755 0.000000 9.775501 
1 1 1  -21  -16   21 o  100.188   8.0642  119.074   18.365   0.0000   0.0000  119.074   18.365  ?   ?   100.188   8.0642 0.000000 8.064204 
1 1 1  -21  -16   22 f   32.459   14.112   0.7932   19.577   0.0000   0.0000   0.7932   19.577  ?   ?    32.459   14.112 0.000000 14.11239 
1 1 1  -21  -16   23 o  100.592   7.9490  121.282   18.182   0.0000   0.0000  121.282   18.182  ?   ?   100.592   7.9490 0.000000 7.948953 
1 1 1  -21  -16   24 o   84.911   8.3820   87.662   16.103   0.0000   0.0000   87.662   16.103  ?   ?    84.911   8.3820 0.000000 8.381979 
1 1 1  -21  -16   25 o   40.942   15.969   20.258   21.631   0.0000   0.0000   20.258   21.631  ?   ?    40.942   15.969 0.000000 15.96928 
1 1 1  -21  -16   26 o   32.436   11.460   12.945   10.628   0.0000   0.0000   12.945   10.628  ?   ?    32.436   11.460 0.000000 11.46039 
1 1 1  -21  -16   27 o   64.707   9.5376   53.866   13.724   0.0000   0.0000   53.866   13.724  ?   ?    64.707   9.5376 0.000000 9.537646 
1 1 1  -21  -16   28 o   83.990   8.7168   89.584   16.540   0.0000   0.0000   89.584   16.540  ?   ?    83.990   8.7168 0.000000 8.716767 
1 1 1  -21  -16   29 o   29.496   12.215   8.1055   13.498   0.0000   0.0000   8.1055   13.498  ?   ?    29.496   12.215 0.000000 12.21529 
1 1 1  -21  -16   30 o   31.303   11.289   13.235   10.366   0.0000   0.0000   13.235   10.366  ?   ?    31.303   11.289 0.000000 11.28927 
1 1 1  -21  -16   31 o   23.620   10.398   1.6785   10.924   0.0000   0.0000   1.6785   10.924  ?   ?    23.620   10.398 0.000000 10.39819 
1 1 1  -21  -15    1 o  306.840   9.3481  1084.77   65.679  1099.00   92.256  1070.14   93.526  308.089   13.092  303.923   13.457 4.166534 18.77482 
1 1 1  -21  -15    2 o  276.668   8.9131  881.970   56.457  796.693   78.689  972.439   81.049  262.125   13.137  289.875   12.224 -27.74960 17.94446 
1 1 1  -21  -15    3 o  149.052   10.327  257.421   35.070  257.421   35.070   0.0000   0.0000  149.052   10.327  ?   ?  0.000000 10.32748 
1 1 1  -21  -15    4 o  415.825   15.981  2016.65  152.057  2016.65  152.057   0.0000   0.0000  415.825   15.981  ?   ?  0.000000 15.98105 
1 1 1  -21  -15    5 o  107.394   7.5996  133.377   18.589  122.032   24.524  148.697   28.499  102.252   10.617  112.883   11.159 -10.63091 15.40216 
1 1 1  -21  -15    6 o  190.879   7.9293  420.278   34.622  414.756   47.602  426.479   50.446  189.061   11.031  191.615   11.538 -2.553604 15.96250 
1 1 1  -21  -15    7 o  376.298   10.634  1639.05   91.643  1598.06  127.817  1682.41  131.467  369.725   15.112  379.356   15.148 -9.630676 21.39692 
1 1 1  -21  -15    8 o  318.878   9.6709  1176.30   70.613  1076.52   97.789  1285.02  102.073  303.471   14.095  331.900   13.443 -28.42862 19.47788 
1 1 1  -21  -15    9 o  263.842   8.9097  805.081   53.813  755.968   73.885  860.566   78.532  254.486   12.705  271.581   12.649 -17.09550 17.92768 
1 1 1  -21  -15   10 o  256.715   8.5790  762.278   50.417   0.0000   0.0000  762.278   50.417  ?   ?   256.715   8.5790 0.000000 8.578987 
1 1 1  -21  -15   12 o  238.511   8.2207  658.500   44.882   0.0000   0.0000  658.500   44.882  ?   ?   238.511   8.2207 0.000000 8.220733 
1 1 1  -21  -15   13 f  159.516   12.016  299.077   43.619   0.0000   0.0000  299.077   43.619  ?   ?   159.516   12.016 0.000000 12.01648 
1 1 1  -21  -15   14 o  133.080   12.266  209.171   37.002   0.0000   0.0000  209.171   37.002  ?   ?   133.080   12.266 0.000000 12.26645 
1 1 1  -21  -15   15 o  206.700   7.8748  495.397   37.247   0.0000   0.0000  495.397   37.247  ?   ?   206.700   7.8748 0.000000 7.874835 
1 1 1  -21  -15   16 o   81.692   7.7383   78.000   14.319   0.0000   0.0000   78.000   14.319  ?   ?    81.692   7.7383 0.000000 7.738335 
1 1 1  -21  -15   17 o   57.935   10.546   40.475   13.490   0.0000   0.0000   40.475   13.490  ?   ?    57.935   10.546 0.000000 10.54586 
1 1 1  -21  -15   18 o  192.236   10.204  435.035   44.808   0.0000   0.0000  435.035   44.808  ?   ?   192.236   10.204 0.000000 10.20413 
1 1 1  -21  -15   19 o   61.418   12.272   46.448   16.674   0.0000   0.0000   46.448   16.674  ?   ?    61.418   12.272 0.000000 12.27212 
1 1 1  -21  -15   20 o  245.935   8.7664  711.810   49.345   0.0000   0.0000  711.810   49.345  ?   ?   245.935   8.7664 0.000000 8.766379 
1 1 1  -21  -15   21 f  147.729   7.7807  256.971   26.257   0.0000   0.0000  256.971   26.257  ?   ?   147.729   7.7807 0.000000 7.780727 
1 1 1  -21  -15   22 o  167.481   7.8661  331.983   30.117   0.0000   0.0000  331.983   30.117  ?   ?   167.481   7.8661 0.000000 7.866129 
1 1 1  -21  -15   23 o   48.919   10.890   30.326   11.898   0.0000   0.0000   30.326   11.898  ?   ?    48.919   10.890 0.000000 10.88977 
1 1 1  -21  -15   24 o   54.068   9.8830   36.655   11.798   0.0000   0.0000   36.655   11.798  ?   ?    54.068   9.8830 0.000000 9.883017 
1 1 1  -21  -15   25 o   33.951   14.621   5.2120   20.616   0.0000   0.0000   5.2120   20.616  ?   ?    33.951   14.621 0.000000 14.62094 
1 1 1  -21  -15   26 o   34.865   14.766   9.0068   20.407   0.0000   0.0000   9.0068   20.407  ?   ?    34.865   14.766 0.000000 14.76586 
1 1 1  -21  -15   27 o   80.254   8.2559   79.970   14.973   0.0000   0.0000   79.970   14.973  ?   ?    80.254   8.2559 0.000000 8.255879 
1 1 1  -21  -15   28 o   71.918   8.8818   65.742   14.332   0.0000   0.0000   65.742   14.332  ?   ?    71.918   8.8818 0.000000 8.881750 
1 1 1  -21  -15   29 o   34.876   13.106   16.081   14.213   0.0000   0.0000   16.081   14.213  ?   ?    34.876   13.106 0.000000 13.10638 
1 1 1  -21  -15   30 o   85.068   11.053   99.394   21.045   0.0000   0.0000   99.394   21.045  ?   ?    85.068   11.053 0.000000 11.05284 
1 1 1  -21  -15   31 o   15.663   7.9299 -42.3913   14.177   0.0000   0.0000 -42.3913   14.177  ?   ?    15.663   7.9299 0.000000 7.929870 
1 1 1  -21  -15   32 f   58.113   10.853   48.015   13.927   0.0000   0.0000   48.015   13.927  ?   ?    58.113   10.853 0.000000 10.85326 
1 1 1  -21  -14    1 o  298.410   9.2034  1025.49   62.884  952.554   88.182  1100.96   89.701  286.822   13.449  308.563   12.708 -21.74121 18.50312 
1 1 1  -21  -14    2 o  104.217   7.2686  125.414   17.257  140.958   24.071  108.977   24.753  110.234   9.6216   96.546   11.404 13.68895 14.92053 
1 1 1  -21  -14    3 o  126.741   7.4786  185.302   21.632  184.397   29.285  186.389   32.093  126.082   10.219  126.620   11.171 -0.5385895 15.14011 
1 1 1  -21  -14    4 o  294.794   12.940  1007.65   87.236  1007.65   87.236   0.0000   0.0000  294.794   12.940  ?   ?  0.000000 12.94012 
1 1 1  -21  -14    5 o  182.703   10.720  386.689   44.700  386.689   44.700   0.0000   0.0000  182.703   10.720  ?   ?  0.000000 10.71964 
1 1 1  -21  -14    6 o  364.529   10.349  1535.51   86.399  1351.85  120.569  1729.36  123.870  340.297   15.496  385.584   14.037 -45.28690 20.90843 
1 1 1  -21  -14    7 o  288.642   9.1692  961.915   60.596  926.912   84.184  999.548   87.291  282.293   13.044  293.174   13.021 -10.88141 18.43030 
1 1 1  -21  -14    8 o  198.948   8.0597  456.840   36.682  443.758   50.369  471.615   53.528  195.421   11.291  201.396   11.644 -5.974548 16.21940 
1 1 1  -21  -14    9 o  206.491   8.1708  492.488   38.602  497.433   52.992  486.898   56.345  206.834   11.218  204.394   12.079 2.439972 16.48474 
1 1 1  -21  -14   10 o  348.288   10.222  1406.27   81.528  1347.46  113.186  1469.68  117.534  338.941   14.601  354.053   14.512 -15.11197 20.58603 
1 1 1  -21  -14   11 o  172.406   7.5880  343.538   29.917   0.0000   0.0000  343.538   29.917  ?   ?   172.406   7.5880 0.000000 7.588021 
1 1 1  -21  -14   12 o  128.700   7.3708  191.717   21.656   0.0000   0.0000  191.717   21.656  ?   ?   128.700   7.3708 0.000000 7.370780 
1 1 1  -21  -14   13 o  192.283   12.484  434.136   54.733   0.0000   0.0000  434.136   54.733  ?   ?   192.283   12.484 0.000000 12.48418 
1 1 1  -21  -14   14 o  113.911   13.443  154.421   34.430   0.0000   0.0000  154.421   34.430  ?   ?   113.911   13.443 0.000000 13.44340 
1 1 1  -21  -14   15 o   83.783   15.654   85.887   28.961   0.0000   0.0000   85.887   28.961  ?   ?    83.783   15.654 0.000000 15.65383 
1 1 1  -21  -14   16 o   50.691   9.5802   30.857   10.725   0.0000   0.0000   30.857   10.725  ?   ?    50.691   9.5802 0.000000 9.580151 
1 1 1  -21  -14   17 o   81.670   8.4439   78.273   15.581   0.0000   0.0000   78.273   15.581  ?   ?    81.670   8.4439 0.000000 8.443862 
1 1 1  -21  -14   18 o  150.267   7.6635  262.752   26.312   0.0000   0.0000  262.752   26.312  ?   ?   150.267   7.6635 0.000000 7.663461 
1 1 1  -21  -14   19 o  223.140   10.778  588.769   54.971   0.0000   0.0000  588.769   54.971  ?   ?   223.140   10.778 0.000000 10.77806 
1 1 1  -21  -14   20 o   59.032   12.407   43.220   16.256   0.0000   0.0000   43.220   16.256  ?   ?    59.032   12.407 0.000000 12.40707 
1 1 1  -21  -14   21 o  152.192   7.5948  271.853   26.414   0.0000   0.0000  271.853   26.414  ?   ?   152.192   7.5948 0.000000 7.594777 
1 1 1  -21  -14   22 o   39.549   11.731   19.450   11.399   0.0000   0.0000   19.450   11.399  ?   ?    39.549   11.731 0.000000 11.73091 
1 1 1  -21  -14   23 o   94.525   7.9793  106.621   17.129   0.0000   0.0000  106.621   17.129  ?   ?    94.525   7.9793 0.000000 7.979298 
1 1 1  -21  -14   24 o   61.183   11.232   47.492   15.173   0.0000   0.0000   47.492   15.173  ?   ?    61.183   11.232 0.000000 11.23171 
1 1 1  -21  -14   25 o   95.018   7.8072  108.837   16.856   0.0000   0.0000  108.837   16.856  ?   ?    95.018   7.8072 0.000000 7.807186 
1 1 1  -21  -14   26 f   37.823   15.682   13.333   22.280   0.0000   0.0000   13.333   22.280  ?   ?    37.823   15.682 0.000000 15.68160 
1 1 1  -21  -14   27 o  134.149   15.107  255.510   45.653   0.0000   0.0000  255.510   45.653  ?   ?   134.149   15.107 0.000000 15.10742 
1 1 1  -21  -14   28 o   52.275   10.654   36.340   12.334   0.0000   0.0000   36.340   12.334  ?   ?    52.275   10.654 0.000000 10.65394 
1 1 1  -21  -14   29 o   50.591   12.760   36.536   14.794   0.0000   0.0000   36.536   14.794  ?   ?    50.591   12.760 0.000000 12.76000 
1 1 1  -21  -14   31 o   44.558   13.673   31.271   15.299   0.0000   0.0000   31.271   15.299  ?   ?    44.558   13.673 0.000000 13.67293 
1 1 1  -21  -14   32 f   38.805   13.391   23.788   14.461   0.0000   0.0000   23.788   14.461  ?   ?    38.805   13.391 0.000000 13.39142 
1 1 1  -21  -13    1 o  194.439   7.7985  435.105   34.691  447.195   48.422  422.357   49.724  196.769   10.776  191.122   11.401 5.647598 15.68741 
1 1 1  -21  -13    2 o  302.725   9.2941  1055.44   64.423  1043.89   90.476  1067.32   91.752  300.342   13.173  303.693   13.211 -3.350220 18.65583 
1 1 1  -21  -13    3 o  277.888   8.9230  889.468   56.770  914.748   79.588  863.284   80.999  281.185   12.377  273.018   12.979 8.166809 17.93451 
1 1 1  -21  -13    4 o  207.735   11.181  499.361   53.052  499.361   53.052   0.0000   0.0000  207.735   11.181  ?   ?  0.000000 11.18146 
1 1 1  -21  -13    5 o  114.701   10.171  152.885   26.467  152.885   26.467   0.0000   0.0000  114.701   10.171  ?   ?  0.000000 10.17086 
1 1 1  -21  -13    6 o  201.812   11.054  471.865   50.945  471.865   50.945   0.0000   0.0000  201.812   11.054  ?   ?  0.000000 11.05396 
1 1 1  -21  -13    7 o  219.965   8.2100  557.968   41.327  532.880   56.894  585.992   60.131  214.301   11.624  224.736   11.712 -10.43477 16.50139 
1 1 1  -21  -13    8 o  194.138   7.9928  434.834   35.496  405.900   48.850  467.200   51.666  186.907   11.456  200.612   11.280 -13.70500 16.07706 
1 1 1  -21  -13    9 o  463.933   12.343  2500.95  131.156  2560.49  183.758  2439.11  187.258  466.460   17.214  454.705   18.000 11.75504 24.90613 
1 1 1  -21  -13   10 o  209.012   11.378  508.316   54.314  508.316   54.314   0.0000   0.0000  209.012   11.378  ?   ?  0.000000 11.37842 
1 1 1  -21  -13   11 o  221.369   8.3568  566.595   42.332  523.390   58.170  615.237   61.722  211.760   12.032  229.732   11.759 -17.97209 16.82397 
1 1 1  -21  -13   12 o  115.361   12.314  156.838   32.061   0.0000   0.0000  156.838   32.061  ?   ?   115.361   12.314 0.000000 12.31355 
1 1 1  -21  -13   13 o   79.960   7.6607   74.477   13.871   0.0000   0.0000   74.477   13.871  ?   ?    79.960   7.6607 0.000000 7.660707 
1 1 1  -21  -13   14 o   70.155   16.431   60.641   25.959   0.0000   0.0000   60.641   25.959  ?   ?    70.155   16.431 0.000000 16.43127 
1 1 1  -21  -13   15 o  168.890   12.185  335.586   46.861   0.0000   0.0000  335.586   46.861  ?   ?   168.890   12.185 0.000000 12.18546 
1 1 1  -21  -13   16 o   99.745   7.3967  115.652   16.793   0.0000   0.0000  115.652   16.793  ?   ?    99.745   7.3967 0.000000 7.396699 
1 1 1  -21  -13   17 o  125.351   7.2488  182.385   20.741   0.0000   0.0000  182.385   20.741  ?   ?   125.351   7.2488 0.000000 7.248793 
1 1 1  -21  -13   18 o  100.865   7.8202  118.720   17.941   0.0000   0.0000  118.720   17.941  ?   ?   100.865   7.8202 0.000000 7.820231 
1 1 1  -21  -13   19 o  110.351   7.8012  142.263   19.608   0.0000   0.0000  142.263   19.608  ?   ?   110.351   7.8012 0.000000 7.801190 
1 1 1  -21  -13   20 o   43.871   12.645   23.639   13.412   0.0000   0.0000   23.639   13.412  ?   ?    43.871   12.645 0.000000 12.64492 
1 1 1  -21  -13   21 o   81.339   8.5910   78.566   15.778   0.0000   0.0000   78.566   15.778  ?   ?    81.339   8.5910 0.000000 8.591022 
1 1 1  -21  -13   22 o   43.534   11.188   23.725   11.226   0.0000   0.0000   23.725   11.226  ?   ?    43.534   11.188 0.000000 11.18840 
1 1 1  -21  -13   23 o   81.093   8.5342   78.908   15.628   0.0000   0.0000   78.908   15.628  ?   ?    81.093   8.5342 0.000000 8.534171 
1 1 1  -21  -13   24 o  161.718   7.8480  311.547   29.008   0.0000   0.0000  311.547   29.008  ?   ?   161.718   7.8480 0.000000 7.848023 
1 1 1  -21  -13   25 o   89.823   9.9686   99.887   20.182   0.0000   0.0000   99.887   20.182  ?   ?    89.823   9.9686 0.000000 9.968605 
1 1 1  -21  -13   26 o   94.314   8.0547  108.069   17.248   0.0000   0.0000  108.069   17.248  ?   ?    94.314   8.0547 0.000000 8.054655 
1 1 1  -21  -13   27 o   66.063   19.254   71.033   30.938   0.0000   0.0000   71.033   30.938  ?   ?    66.063   19.254 0.000000 19.25394 
1 1 1  -21  -13   28 o   41.225   16.416   22.700   23.283   0.0000   0.0000   22.700   23.283  ?   ?    41.225   16.416 0.000000 16.41590 
1 1 1  -21  -13   29 o   49.737   17.848   41.273   25.871   0.0000   0.0000   41.273   25.871  ?   ?    49.737   17.848 0.000000 17.84795 
1 1 1  -21  -13   30 o   68.843   11.909   65.632   18.115   0.0000   0.0000   65.632   18.115  ?   ?    68.843   11.909 0.000000 11.90897 
1 1 1  -21  -13   31 o   93.594   10.587  118.885   22.318   0.0000   0.0000  118.885   22.318  ?   ?    93.594   10.587 0.000000 10.58736 
1 1 1  -21  -13   32 o   27.962   11.766   7.0210   12.820   0.0000   0.0000   7.0210   12.820  ?   ?    27.962   11.766 0.000000 11.76554 
1 1 1  -21  -12    1 o  389.776   10.761  1750.21   96.062  1714.38  135.236  1786.70  136.476  384.757   15.363  392.848   15.183 -8.090607 21.59963 
1 1 1  -21  -12    2 o  127.914   7.3338  188.573   21.415  169.623   29.576  209.458   31.049  120.887   10.785  134.520   10.143 -13.63217 14.80580 
1 1 1  -21  -12    3 o  433.292   11.597  2166.57  115.087  2106.10  162.098  2228.03  163.424  425.677   16.643  437.964   16.306 -12.28674 23.29952 
1 1 1  -21  -12    4 o  193.543   7.8164  431.365   34.609  449.869   48.284  411.812   49.633  197.262   10.718  188.577   11.536 8.684998 15.74653 
1 1 1  -21  -12    5 o   33.237   11.575   11.385   10.814   11.385   10.814   0.0000   0.0000   33.237   11.575  ?   ?  0.000000 11.57454 
1 1 1  -21  -12    6 o  175.784   10.715  357.928   42.974  357.928   42.974   0.0000   0.0000  175.784   10.715  ?   ?  0.000000 10.71505 
1 1 1  -21  -12    8 o  309.820   9.4847  1108.34   67.285  1001.41   93.600  1222.69   96.792  293.221   13.965  324.385   13.043 -31.16455 19.10822 
1 1 1  -21  -12    9 o  179.143   10.941  372.710   44.718  372.710   44.718   0.0000   0.0000  179.143   10.941  ?   ?  0.000000 10.94104 
1 1 1  -21  -12   10 o  232.055   8.4580  621.976   44.919  613.506   62.100  631.270   65.052  229.630   11.837  232.823   12.231 -3.193130 17.02079 
1 1 1  -21  -12   11 o  234.982   12.473  644.354   66.949   0.0000   0.0000  644.354   66.949  ?   ?   234.982   12.473 0.000000 12.47302 
1 1 1  -21  -12   12 o  180.831   8.0096  378.130   33.121  390.677   45.416  363.876   48.407  183.145   10.866  176.407   12.042 6.738388 16.21994 
1 1 1  -21  -12   13 o   95.546   7.3522  105.911   15.980   0.0000   0.0000  105.911   15.980  ?   ?    95.546   7.3522 0.000000 7.352210 
1 1 1  -21  -12   14 o  236.343   8.2502  646.502   44.632   0.0000   0.0000  646.502   44.632  ?   ?   236.343   8.2502 0.000000 8.250247 
1 1 1  -21  -12   15 o   86.041   13.703   89.005   26.122   0.0000   0.0000   89.005   26.122  ?   ?    86.041   13.703 0.000000 13.70269 
1 1 1  -21  -12   16 o   68.064   15.127   56.953   22.991   0.0000   0.0000   56.953   22.991  ?   ?    68.064   15.127 0.000000 15.12706 
1 1 1  -21  -12   17 o   59.913   8.5037   42.444   11.352   0.0000   0.0000   42.444   11.352  ?   ?    59.913   8.5037 0.000000 8.503674 
1 1 1  -21  -12   18 o   26.427   9.4905   6.9148   7.3166   0.0000   0.0000   6.9148   7.3166  ?   ?    26.427   9.4905 0.000000 9.490546 
1 1 1  -21  -12   19 o  121.855   7.4884  172.946   20.817   0.0000   0.0000  172.946   20.817  ?   ?   121.855   7.4884 0.000000 7.488380 
1 1 1  -21  -12   20 o  179.010   9.9863  378.105   40.818   0.0000   0.0000  378.105   40.818  ?   ?   179.010   9.9863 0.000000 9.986266 
1 1 1  -21  -12   21 o   68.703   10.997   57.447   16.736   0.0000   0.0000   57.447   16.736  ?   ?    68.703   10.997 0.000000 10.99727 
1 1 1  -21  -12   22 o   54.019   10.374   35.921   12.380   0.0000   0.0000   35.921   12.380  ?   ?    54.019   10.374 0.000000 10.37402 
1 1 1  -21  -12   23 o  148.534   7.5573  260.353   25.648   0.0000   0.0000  260.353   25.648  ?   ?   148.534   7.5573 0.000000 7.557252 
1 1 1  -21  -12   24 o   42.612   11.479   23.144   11.463   0.0000   0.0000   23.144   11.463  ?   ?    42.612   11.479 0.000000 11.47887 
1 1 1  -21  -12   25 o   64.407   9.1008   50.971   13.063   0.0000   0.0000   50.971   13.063  ?   ?    64.407   9.1008 0.000000 9.100809 
1 1 1  -21  -12   26 o  108.227   7.8485  141.321   19.340   0.0000   0.0000  141.321   19.340  ?   ?   108.227   7.8485 0.000000 7.848477 
1 1 1  -21  -12   27 o   44.319   11.416   26.066   11.669   0.0000   0.0000   26.066   11.669  ?   ?    44.319   11.416 0.000000 11.41575 
1 1 1  -21  -12   28 o   68.763   18.381   75.888   29.532   0.0000   0.0000   75.888   29.532  ?   ?    68.763   18.381 0.000000 18.38116 
1 1 1  -21  -12   30 f   23.750   10.196   1.9593   9.9645   0.0000   0.0000   1.9593   9.9645  ?   ?    23.750   10.196 0.000000 10.19551 
1 1 1  -21  -12   31 o   43.915   12.411   28.240   13.045   0.0000   0.0000   28.240   13.045  ?   ?    43.915   12.411 0.000000 12.41113 
1 1 1  -21  -12   32 o   91.331   10.654  114.006   21.888   0.0000   0.0000  114.006   21.888  ?   ?    91.331   10.654 0.000000 10.65384 
1 1 1  -21  -11    1 o  258.521   8.5912  768.843   50.845  755.959   71.395  782.101   72.427  255.869   12.207  260.271   12.172 -4.401459 17.23877 
1 1 1  -21  -11    2 o  383.483   10.659  1694.22   93.612  1686.63  131.809  1701.96  132.974  381.651   15.095  383.367   15.160 -1.716064 21.39393 
1 1 1  -21  -11    3 o  407.838   11.110  1917.88  103.776  1850.43  146.064  1986.64  147.468  399.330   15.988  413.918   15.569 -14.58765 22.31607 
1 1 1  -21  -11    4 o  442.501   11.796  2260.52  119.556  2349.37  168.543  2170.54  169.617  449.642   16.378  431.876   17.166 17.76575 23.72625 
1 1 1  -21  -11    5 o  219.150   8.1114  553.109   40.681  561.467   56.729  544.261   58.368  220.321   11.269  216.817   11.787 3.503510 16.30764 
1 1 1  -21  -11    6 o  288.912   12.874  967.611   85.049  967.611   85.049   0.0000   0.0000  288.912   12.874  ?   ?  0.000000 12.87353 
1 1 1  -21  -11    7 o  102.543   10.304  122.513   23.893  122.513   23.893   0.0000   0.0000  102.543   10.304  ?   ?  0.000000 10.30354 
1 1 1  -21  -11    8 o  402.029   15.703  1886.22  144.442  1886.22  144.442   0.0000   0.0000  402.029   15.703  ?   ?  0.000000 15.70268 
1 1 1  -21  -11    9 o  198.556   8.0099  454.802   36.384  423.530   49.975  490.075   53.076  190.947   11.470  205.485   11.311 -14.53827 16.10857 
1 1 1  -21  -11   10 o  232.597   8.4347  624.646   44.901  638.192   62.518  610.215   64.528  234.338   11.674  228.947   12.340 5.391312 16.98738 
1 1 1  -21  -11   11 o  116.258   7.8564  156.512   20.816  143.663   28.147  172.021   30.924  110.755   11.241  121.291   11.250 -10.53548 15.90369 
1 1 1  -21  -11   12 o   62.773   9.7021   46.638   13.512   42.457   17.959   52.094   20.513   59.164   13.535   65.551   14.071 -6.386223 19.52434 
1 1 1  -21  -11   13 o  318.113   9.8118  1173.43   71.468  1198.98   99.406  1146.08  102.822  319.886   13.587  312.319   14.400 7.567200 19.79777 
1 1 1  -21  -11   14 o  214.396   7.9886  531.612   39.194   0.0000   0.0000  531.612   39.194  ?   ?   214.396   7.9886 0.000000 7.988578 
1 1 1  -21  -11   15 o  248.431   13.016  724.814   73.872   0.0000   0.0000  724.814   73.872  ?   ?   248.431   13.016 0.000000 13.01643 
1 1 1  -21  -11   16 o   76.539   14.676   71.345   24.815   0.0000   0.0000   71.345   24.815  ?   ?    76.539   14.676 0.000000 14.67635 
1 1 1  -21  -11   17 o  312.433   14.543  1159.23  103.875   0.0000   0.0000  1159.23  103.875  ?   ?   312.433   14.543 0.000000 14.54273 
1 1 1  -21  -11   18 o   34.226   10.036   13.916   8.3831   0.0000   0.0000   13.916   8.3831  ?   ?    34.226   10.036 0.000000 10.03584 
1 1 1  -21  -11   19 o   68.724   9.2981   56.059   14.273   0.0000   0.0000   56.059   14.273  ?   ?    68.724   9.2981 0.000000 9.298108 
1 1 1  -21  -11   20 o   39.647   11.350   19.068   10.840   0.0000   0.0000   19.068   10.840  ?   ?    39.647   11.350 0.000000 11.34970 
1 1 1  -21  -11   21 o   22.597   9.9835  -2.6740   10.156   0.0000   0.0000  -2.6740   10.156  ?   ?    22.597   9.9835 0.000000 9.983456 
1 1 1  -21  -11   22 o   90.527   9.9826   98.499   20.373   0.0000   0.0000   98.499   20.373  ?   ?    90.527   9.9826 0.000000 9.982614 
1 1 1  -21  -11   23 o   44.406   11.204   24.758   11.403   0.0000   0.0000   24.758   11.403  ?   ?    44.406   11.204 0.000000 11.20381 
1 1 1  -21  -11   24 o   56.571   9.6054   39.402   12.012   0.0000   0.0000   39.402   12.012  ?   ?    56.571   9.6054 0.000000 9.605423 
1 1 1  -21  -11   25 o   59.375   9.5550   43.608   12.564   0.0000   0.0000   43.608   12.564  ?   ?    59.375   9.5550 0.000000 9.554991 
1 1 1  -21  -11   26 o   21.910   9.5821  -0.8356   9.1399   0.0000   0.0000  -0.8356   9.1399  ?   ?    21.910   9.5821 0.000000 9.582106 
1 1 1  -21  -11   27 f   94.746   8.0020  109.202   17.218   0.0000   0.0000  109.202   17.218  ?   ?    94.746   8.0020 0.000000 8.002034 
1 1 1  -21  -11   29 o   44.337   16.891   28.813   23.797   0.0000   0.0000   28.813   23.797  ?   ?    44.337   16.891 0.000000 16.89139 
1 1 1  -21  -11   30 o   77.337   18.409   98.893   32.164   0.0000   0.0000   98.893   32.164  ?   ?    77.337   18.409 0.000000 18.40864 
1 1 1  -21  -11   31 o   76.681   9.4966   76.727   16.337   0.0000   0.0000   76.727   16.337  ?   ?    76.681   9.4966 0.000000 9.496558 
1 1 1  -21  -11   32 o   66.434   9.8718   58.924   14.578   0.0000   0.0000   58.924   14.578  ?   ?    66.434   9.8718 0.000000 9.871799 
1 1 1  -21  -10    1 o  470.892   17.475  2570.05  188.314   0.0000   0.0000  2570.05  188.314  ?   ?   470.892   17.475 0.000000 17.47494 
1 1 1  -21  -10    2 o  259.597   8.5890  775.323   51.044  800.909   71.806  749.188   72.574  263.403   11.922  254.652   12.470 8.750504 17.25223 
1 1 1  -21  -10    3 o  311.481   9.4348  1117.02   67.292  1111.35   94.593  1122.83   95.748  310.003   13.342  311.585   13.436 -1.581635 18.93497 
1 1 1  -21  -10    4 o  339.598   9.9132  1328.73   77.092  1242.83  108.372  1416.72  109.690  327.471   14.472  349.865   13.703 -22.39407 19.92979 
1 1 1  -21  -10    5 o  303.760   9.3551  1063.12   65.067  1073.95   91.426  1051.99   92.623  304.547   13.126  301.337   13.442 3.209686 18.78777 
1 1 1  -21  -10    6 o  446.520   16.890  2323.57  172.577  2323.57  172.577   0.0000   0.0000  446.520   16.890  ?   ?  0.000000 16.88989 
1 1 1  -21  -10    7 o   30.005   11.160   7.9429   10.252   7.9429   10.252   0.0000   0.0000   30.005   11.160  ?   ?  0.000000 11.16040 
1 1 1  -21  -10    8 o   70.253   11.107   58.380   17.294   58.380   17.294   0.0000   0.0000   70.253   11.107  ?   ?  0.000000 11.10729 
1 1 1  -21  -10    9 o  208.267   8.0300  500.191   38.267  470.188   53.300  532.108   54.973  201.247   11.602  214.211   11.234 -12.96390 16.14969 
1 1 1  -21  -10   10 o   98.331   11.807  113.614   26.084   0.0000   0.0000  113.614   26.084  ?   ?    98.331   11.807 0.000000 11.80735 
1 1 1  -21  -10   11 o  313.879   9.6619  1139.63   69.439  1131.48   96.796  1148.27   99.671  311.371   13.593  313.549   13.901 -2.179016 19.44265 
1 1 1  -21  -10   12 o  175.030   7.9481  354.027   31.808  358.309   43.743  349.222   46.336  175.458   10.929  173.005   11.753 2.453140 16.04943 
1 1 1  -21  -10   13 o  107.047   8.0459  132.976   19.600  157.923   26.558  103.136   29.046  116.336   10.057   92.907   14.078 23.42929 17.30122 
1 1 1  -21  -10   14 o  148.813   7.9487  256.382   27.018  261.519   36.841  250.404   39.743  149.677   10.810  146.146   11.967 3.530853 16.12649 
1 1 1  -21  -10   15 f  150.982   7.4874  263.729   25.834   0.0000   0.0000  263.729   25.834  ?   ?   150.982   7.4874 0.000000 7.487420 
1 1 1  -21  -10   16 o  233.203   8.2442  629.904   44.005   0.0000   0.0000  629.904   44.005  ?   ?   233.203   8.2442 0.000000 8.244233 
1 1 1  -21  -10   17 f  164.869   12.237  320.355   45.921   0.0000   0.0000  320.355   45.921  ?   ?   164.869   12.237 0.000000 12.23719 
1 1 1  -21  -10   18 o  158.811   12.337  298.151   44.562   0.0000   0.0000  298.151   44.562  ?   ?   158.811   12.337 0.000000 12.33695 
1 1 1  -21  -10   19 o   71.965   7.9754   60.822   12.937   0.0000   0.0000   60.822   12.937  ?   ?    71.965   7.9754 0.000000 7.975384 
1 1 1  -21  -10   20 o  226.492   8.1385  597.964   42.188   0.0000   0.0000  597.964   42.188  ?   ?   226.492   8.1385 0.000000 8.138507 
1 1 1  -21  -10   21 o  131.908   7.4244  203.240   22.360   0.0000   0.0000  203.240   22.360  ?   ?   131.908   7.4244 0.000000 7.424404 
1 1 1  -21  -10   22 o   70.853   10.597   60.996   16.684   0.0000   0.0000   60.996   16.684  ?   ?    70.853   10.597 0.000000 10.59685 
1 1 1  -21  -10   23 o   42.352   12.457   22.421   12.898   0.0000   0.0000   22.421   12.898  ?   ?    42.352   12.457 0.000000 12.45665 
1 1 1  -21  -10   24 o  169.501   7.9038  340.522   30.627   0.0000   0.0000  340.522   30.627  ?   ?   169.501   7.9038 0.000000 7.903758 
1 1 1  -21  -10   25 o   66.689   8.8264   54.141   13.163   0.0000   0.0000   54.141   13.163  ?   ?    66.689   8.8264 0.000000 8.826359 
1 1 1  -21  -10   26 o   82.333   8.1798   82.021   15.235   0.0000   0.0000   82.021   15.235  ?   ?    82.333   8.1798 0.000000 8.179842 
1 1 1  -21  -10   27 o   79.164   8.5575   76.854   15.283   0.0000   0.0000   76.854   15.283  ?   ?    79.164   8.5575 0.000000 8.557477 
1 1 1  -21  -10   28 o   27.144   11.453   3.6433   12.202   0.0000   0.0000   3.6433   12.202  ?   ?    27.144   11.453 0.000000 11.45315 
1 1 1  -21  -10   29 o  101.097   8.0348  125.585   18.468   0.0000   0.0000  125.585   18.468  ?   ?   101.097   8.0348 0.000000 8.034828 
1 1 1  -21  -10   30 o   42.748   16.652   26.610   23.496   0.0000   0.0000   26.610   23.496  ?   ?    42.748   16.652 0.000000 16.65195 
1 1 1  -21  -10   31 o   68.079   9.5350   60.368   14.474   0.0000   0.0000   60.368   14.474  ?   ?    68.079   9.5350 0.000000 9.534986 
1 1 1  -21  -10   32 o   11.459   5.7826 -21.9864   7.1712   0.0000   0.0000 -21.9864   7.1712  ?   ?    11.459   5.7826 0.000000 5.782647 
1 1 1  -21   -9    1 o  256.131   12.183  757.032   71.332   0.0000   0.0000  757.032   71.332  ?   ?   256.131   12.183 0.000000 12.18347 
1 1 1  -21   -9    2 o  353.232   10.111  1436.28   81.791  1442.75  115.474  1429.76  115.866  353.282   14.288  351.662   14.403 1.620087 20.28751 
1 1 1  -21   -9    3 o  406.785   11.084  1906.88  103.265  1923.42  145.713  1890.19  146.367  407.477   15.628  403.880   15.839 3.597717 22.25117 
1 1 1  -21   -9    4 o  193.727   7.8150  431.971   34.636  399.464   48.386  466.133   49.602  185.833   11.413  200.884   10.811 -15.05066 15.72021 
1 1 1  -21   -9    5 o  195.834   7.8547  441.546   35.191  432.177   49.179  451.378   50.378  193.306   11.145  197.564   11.169 -4.257538 15.77829 
1 1 1  -21   -9    6 o  251.267   12.092  730.741   69.449  730.741   69.449   0.0000   0.0000  251.267   12.092  ?   ?  0.000000 12.09225 
1 1 1  -21   -9    7 o  445.647   16.900  2316.05  172.340  2316.05  172.340   0.0000   0.0000  445.647   16.900  ?   ?  0.000000 16.89985 
1 1 1  -21   -9    8 o  385.553   15.313  1731.03  135.072  1731.03  135.072   0.0000   0.0000  385.553   15.313  ?   ?  0.000000 15.31256 
1 1 1  -21   -9   10 o  162.959   7.6849  306.431   28.628  272.325   39.661  343.533   41.366  152.970   11.392  172.078   10.537 -19.10822 15.51740 
1 1 1  -21   -9   11 o  306.974   9.5213  1089.42   66.922  1094.45   93.460  1084.12   95.871  306.433   13.336  304.820   13.755 1.612671 19.15876 
1 1 1  -21   -9   12 o   71.519   8.3470   59.795   13.428   72.193   19.410   48.412   18.597   78.153   11.149   63.335   13.236 14.81861 17.30589 
1 1 1  -21   -9   13 o  125.175   7.8485  181.419   22.408  194.506   30.565  166.208   32.950  129.153   10.411  118.913   12.263 10.23958 16.08659 
1 1 1  -21   -9   14 o  107.596   8.0956  134.389   19.822  112.877   26.921  159.860   29.294   97.701   12.291  116.811   11.072 -19.11018 16.54238 
1 1 1  -21   -9   15 o  173.852   7.3728  349.280   29.318  322.698   43.865  370.741   39.414  166.091   11.593  178.611   9.6618 -12.52025 15.09163 
1 1 1  -21   -9   16 o  130.760   7.2943  197.945   21.779   0.0000   0.0000  197.945   21.779  ?   ?   130.760   7.2943 0.000000 7.294324 
1 1 1  -21   -9   17 o  173.583   7.5680  348.922   30.043   0.0000   0.0000  348.922   30.043  ?   ?   173.583   7.5680 0.000000 7.568038 
1 1 1  -21   -9   18 o  154.454   12.246  281.682   43.007   0.0000   0.0000  281.682   43.007  ?   ?   154.454   12.246 0.000000 12.24645 
1 1 1  -21   -9   20 o  175.383   7.5198  357.713   30.163   0.0000   0.0000  357.713   30.163  ?   ?   175.383   7.5198 0.000000 7.519768 
1 1 1  -21   -9   21 o   90.720   7.3323   96.335   15.119   0.0000   0.0000   96.335   15.119  ?   ?    90.720   7.3323 0.000000 7.332318 
1 1 1  -21   -9   22 o   68.382   8.8114   55.848   13.492   0.0000   0.0000   55.848   13.492  ?   ?    68.382   8.8114 0.000000 8.811387 
1 1 1  -21   -9   23 o  182.331   10.111  398.029   42.099   0.0000   0.0000  398.029   42.099  ?   ?   182.331   10.111 0.000000 10.11147 
1 1 1  -21   -9   24 o   85.585   9.9032   88.972   19.072   0.0000   0.0000   88.972   19.072  ?   ?    85.585   9.9032 0.000000 9.903172 
1 1 1  -21   -9   25 o   92.023   7.7463  101.041   16.190   0.0000   0.0000  101.041   16.190  ?   ?    92.023   7.7463 0.000000 7.746276 
1 1 1  -21   -9   26 o   77.147   8.0410   71.837   14.012   0.0000   0.0000   71.837   14.012  ?   ?    77.147   8.0410 0.000000 8.041010 
1 1 1  -21   -9   28 f   49.066   11.284   31.749   12.427   0.0000   0.0000   31.749   12.427  ?   ?    49.066   11.284 0.000000 11.28364 
1 1 1  -21   -9   29 o   76.029   8.8122   72.050   15.075   0.0000   0.0000   72.050   15.075  ?   ?    76.029   8.8122 0.000000 8.812198 
1 1 1  -21   -9   30 o   30.957   11.182   11.576   10.175   0.0000   0.0000   11.576   10.175  ?   ?    30.957   11.182 0.000000 11.18244 
1 1 1  -21   -9   31 o   70.486   19.840   90.084   33.408   0.0000   0.0000   90.084   33.408  ?   ?    70.486   19.840 0.000000 19.84046 
1 1 1  -21   -9   32 o   22.899   9.9094   1.4194   9.5607   0.0000   0.0000   1.4194   9.5607  ?   ?    22.899   9.9094 0.000000 9.909418 
1 1 1  -21   -8    1 o  274.675   12.548  870.507   78.806   0.0000   0.0000  870.507   78.806  ?   ?   274.675   12.548 0.000000 12.54839 
1 1 1  -21   -8    2 o  219.801   11.517  557.644   57.829   0.0000   0.0000  557.644   57.829  ?   ?   219.801   11.517 0.000000 11.51681 
1 1 1  -21   -8    3 o  283.460   8.9843  924.580   58.308  943.316   82.205  905.611   82.716  285.791   12.578  279.951   12.924 5.840332 18.03408 
1 1 1  -21   -8    4 o  514.774   13.167  3060.43  155.249  2899.39  219.105  3222.80  220.009  498.927   19.192  526.448   18.258 -27.52142 26.48933 
1 1 1  -21   -8    5 o  354.841   14.434  1458.89  117.170  1458.89  117.170   0.0000   0.0000  354.841   14.434  ?   ?  0.000000 14.43413 
1 1 1  -21   -8    6 o  117.522   7.3718  159.351   19.761  139.747   27.345  180.777   28.588  109.545   11.039  124.875   10.072 -15.32948 14.94351 
1 1 1  -21   -8    7 o  222.260   8.2195  569.059   41.808  560.304   58.551  578.166   59.716  219.989   11.652  223.469   11.697 -3.479828 16.51028 
1 1 1  -21   -8    9 o  190.205   11.079  419.376   48.098  419.376   48.098   0.0000   0.0000  190.205   11.079  ?   ?  0.000000 11.07884 
1 1 1  -21   -8   10 o  109.233   10.603  139.156   26.218  139.156   26.218   0.0000   0.0000  109.233   10.603  ?   ?  0.000000 10.60322 
1 1 1  -21   -8   11 o   77.091   8.0668   69.216   14.045   69.172   19.315   69.265   20.461   76.481   11.361   76.386   12.086 0.9557343E-01 16.58777 
1 1 1  -21   -8   12 o  227.835   8.4215  599.572   43.910  556.706   60.719  646.565   63.575  218.613   12.164  235.753   11.801 -17.13972 16.94744 
1 1 1  -21   -8   13 o   96.412   8.1333  107.978   17.809   93.679   24.159  124.995   26.355   88.978   12.162  103.187   11.327 -14.20937 16.61989 
1 1 1  -21   -8   14 o  176.404   8.0602  359.866   32.509  377.482   44.816  340.302   47.228  180.028   10.910  170.567   12.158 9.461304 16.33563 
1 1 1  -21   -8   15 o  192.752   8.2517  429.918   36.378  428.372   50.187  431.629   52.804  191.563   11.481  192.117   12.050 -0.5538483 16.64392 
1 1 1  -21   -8   16 o  128.310   7.3349  190.588   21.485   0.0000   0.0000  190.588   21.485  ?   ?   128.310   7.3349 0.000000 7.334925 
1 1 1  -21   -8   17 o   84.309   7.5560   82.773   14.449   0.0000   0.0000   82.773   14.449  ?   ?    84.309   7.5560 0.000000 7.555957 
1 1 1  -21   -8   18 o   30.162   9.9635   10.117   8.0040   0.0000   0.0000   10.117   8.0040  ?   ?    30.162   9.9635 0.000000 9.963521 
1 1 1  -21   -8   19 o  137.555   12.332  224.560   38.476   0.0000   0.0000  224.560   38.476  ?   ?   137.555   12.332 0.000000 12.33208 
1 1 1  -21   -8   20 o   60.055   15.715   45.130   21.882   0.0000   0.0000   45.130   21.882  ?   ?    60.055   15.715 0.000000 15.71548 
1 1 1  -21   -8   21 o   85.444   7.4225   85.520   14.395   0.0000   0.0000   85.520   14.395  ?   ?    85.444   7.4225 0.000000 7.422457 
1 1 1  -21   -8   22 o   39.424   10.276   19.108   9.3799   0.0000   0.0000   19.108   9.3799  ?   ?    39.424   10.276 0.000000 10.27559 
1 1 1  -21   -8   23 o  150.808   7.7433  267.476   26.681   0.0000   0.0000  267.476   26.681  ?   ?   150.808   7.7433 0.000000 7.743332 
1 1 1  -21   -8   24 o   62.090   11.832   48.378   16.227   0.0000   0.0000   48.378   16.227  ?   ?    62.090   11.832 0.000000 11.83231 
1 1 1  -21   -8   25 o   22.693   9.8775  -0.7812   9.6136   0.0000   0.0000  -0.7812   9.6136  ?   ?    22.693   9.8775 0.000000 9.877504 
1 1 1  -21   -8   27 o   28.488   10.638   8.3730   9.3317   0.0000   0.0000   8.3730   9.3317  ?   ?    28.488   10.638 0.000000 10.63756 
1 1 1  -21   -8   28 o   24.469   10.476   1.4229   10.469   0.0000   0.0000   1.4229   10.469  ?   ?    24.469   10.476 0.000000 10.47616 
1 1 1  -21   -8   29 o   79.151   8.6099   77.550   15.371   0.0000   0.0000   77.550   15.371  ?   ?    79.151   8.6099 0.000000 8.609947 
1 1 1  -21   -8   30 o   25.643   10.292   5.4058   9.2267   0.0000   0.0000   5.4058   9.2267  ?   ?    25.643   10.292 0.000000 10.29247 
1 1 1  -21   -8   31 o   66.678   8.7393   56.458   13.037   0.0000   0.0000   56.458   13.037  ?   ?    66.678   8.7393 0.000000 8.739266 
1 1 1  -21   -8   32 o   49.255   18.313   43.675   27.598   0.0000   0.0000   43.675   27.598  ?   ?    49.255   18.313 0.000000 18.31293 
1 1 1  -21   -7    1 o  210.040   11.335  508.943   54.378   0.0000   0.0000  508.943   54.378  ?   ?   210.040   11.335 0.000000 11.33525 
1 1 1  -21   -7    2 o  426.118   16.244  2101.30  158.388   0.0000   0.0000  2101.30  158.388  ?   ?   426.118   16.244 0.000000 16.24389 
1 1 1  -21   -7    3 o  140.544   10.582  228.558   33.845   0.0000   0.0000  228.558   33.845  ?   ?   140.544   10.582 0.000000 10.58247 
1 1 1  -21   -7    4 o  463.477   17.305  2494.01  183.545  2494.01  183.545   0.0000   0.0000  463.477   17.305  ?   ?  0.000000 17.30530 
1 1 1  -21   -7    5 o  234.062   8.2848  630.583   44.384  642.333   62.545  618.664   62.994  235.767   11.608  231.320   11.919 4.446503 16.63776 
1 1 1  -21   -7    6 o  409.362   11.183  1933.62  104.848  1874.51  147.830  1993.45  148.729  401.628   16.089  414.332   15.687 -12.70346 22.47035 
1 1 1  -21   -7    7 o  272.417   12.728  859.618   79.265   0.0000   0.0000  859.618   79.265  ?   ?   272.417   12.728 0.000000 12.72766 
1 1 1  -21   -7    8 o   94.881   7.5418  104.170   16.269   99.695   22.301  109.261   23.788   92.350   10.734   96.704   10.921 -4.353813 15.31273 
1 1 1  -21   -7    9 o  584.215   21.053  4026.05  281.498  4026.05  281.498   0.0000   0.0000  584.215   21.053  ?   ?  0.000000 21.05301 
1 1 1  -21   -7   10 o   53.853   11.943   34.877   14.358   34.877   14.358   0.0000   0.0000   53.853   11.943  ?   ?  0.000000 11.94304 
1 1 1  -21   -7   11 o   65.403   11.497   50.952   16.609   50.952   16.609   0.0000   0.0000   65.403   11.497  ?   ?  0.000000 11.49693 
1 1 1  -21   -7   12 o  136.346   7.6866  214.846   23.929  204.094   32.507  227.562   35.351  132.343   10.809  139.726   11.128 -7.382904 15.51350 
1 1 1  -21   -7   13 o   67.793   8.9218   53.966   13.529   46.900   17.743   63.781   20.912   62.380   12.836   72.976   12.976 -10.59665 18.25175 
1 1 1  -21   -7   14 o  213.933   8.4256  529.192   41.241  581.744   57.198  472.289   59.518  223.592   11.195  200.868   12.995 22.72359 17.15196 
1 1 1  -21   -7   15 o  141.622   8.0044  232.231   25.881  233.534   35.546  230.761   37.757  141.380   11.055  140.337   11.847 1.043137 16.20392 
1 1 1  -21   -7   16 o  193.888   8.3202  435.288   36.895  460.719   50.984  407.327   53.460  198.666   11.240  186.328   12.589 12.33751 16.87728 
1 1 1  -21   -7   17 o   92.620   7.4176   99.685   15.618   0.0000   0.0000   99.685   15.618  ?   ?    92.620   7.4176 0.000000 7.417644 
1 1 1  -21   -7   18 o  118.716   12.429  166.951   33.325   0.0000   0.0000  166.951   33.325  ?   ?   118.716   12.429 0.000000 12.42885 
1 1 1  -21   -7   19 o   45.261   15.353   23.051   18.991   0.0000   0.0000   23.051   18.991  ?   ?    45.261   15.353 0.000000 15.35337 
1 1 1  -21   -7   20 o   48.345   15.556   27.768   19.576   0.0000   0.0000   27.768   19.576  ?   ?    48.345   15.556 0.000000 15.55602 
1 1 1  -21   -7   21 o   83.044   14.140   85.063   25.956   0.0000   0.0000   85.063   25.956  ?   ?    83.044   14.140 0.000000 14.14048 
1 1 1  -21   -7   22 o  119.622   7.1760  167.284   19.588   0.0000   0.0000  167.284   19.588  ?   ?   119.622   7.1760 0.000000 7.175991 
1 1 1  -21   -7   23 o   80.037   7.9304   75.854   14.360   0.0000   0.0000   75.854   14.360  ?   ?    80.037   7.9304 0.000000 7.930365 
1 1 1  -21   -7   24 o  110.590   7.6020  144.499   19.156   0.0000   0.0000  144.499   19.156  ?   ?   110.590   7.6020 0.000000 7.602044 
1 1 1  -21   -7   26 o  100.902   9.3769  123.972   21.442   0.0000   0.0000  123.972   21.442  ?   ?   100.902   9.3769 0.000000 9.376932 
1 1 1  -21   -7   27 o   79.474   9.8716   78.439   17.599   0.0000   0.0000   78.439   17.599  ?   ?    79.474   9.8716 0.000000 9.871605 
1 1 1  -21   -7   28 o  146.274   7.9385  258.788   26.520   0.0000   0.0000  258.788   26.520  ?   ?   146.274   7.9385 0.000000 7.938484 
1 1 1  -21   -7   29 o   87.314   8.3214   93.566   16.455   0.0000   0.0000   93.566   16.455  ?   ?    87.314   8.3214 0.000000 8.321443 
1 1 1  -21   -7   30 f   48.610   10.062   30.738   10.842   0.0000   0.0000   30.738   10.842  ?   ?    48.610   10.062 0.000000 10.06151 
1 1 1  -21   -7   31 o   56.023   9.2647   40.385   11.483   0.0000   0.0000   40.385   11.483  ?   ?    56.023   9.2647 0.000000 9.264662 
1 1 1  -21   -7   32 o   28.696   13.365  -7.2139   21.424   0.0000   0.0000  -7.2139   21.424  ?   ?    28.696   13.365 0.000000 13.36518 
1 1 1  -21   -6    1 o  717.594   24.703  6006.47  405.777   0.0000   0.0000  6006.47  405.777  ?   ?   717.594   24.703 0.000000 24.70346 
1 1 1  -21   -6    2 o  404.367   15.691  1890.93  145.181   0.0000   0.0000  1890.93  145.181  ?   ?   404.367   15.691 0.000000 15.69138 
1 1 1  -21   -6    4 o  350.133   10.095  1411.72   80.948  1371.17  114.334  1452.47  114.621  344.210   14.522  354.373   14.138 -10.16229 20.26729 
1 1 1  -21   -6    5 o  426.683   16.371  2113.04  159.833   0.0000   0.0000  2113.04  159.833  ?   ?   426.683   16.371 0.000000 16.37076 
1 1 1  -21   -6    6 o  232.087   11.864  623.004   62.912   0.0000   0.0000  623.004   62.912  ?   ?   232.087   11.864 0.000000 11.86380 
1 1 1  -21   -6    7 o  481.116   12.567  2676.15  138.492  2561.28  195.428  2792.04  196.289  468.452   18.233  489.461   17.522 -21.00882 25.28732 
1 1 1  -21   -6    8 o  458.230   12.155  2428.14  127.573  2386.16  179.988  2470.51  180.846  452.171   17.396  460.210   17.172 -8.038849 24.44375 
1 1 1  -21   -6    9 o  230.521   8.3659  612.507   44.137  597.829   61.884  627.704   62.967  227.085   11.929  232.724   11.841 -5.638626 16.80867 
1 1 1  -21   -6   10 o  265.135   12.537  816.238   75.984  816.238   75.984   0.0000   0.0000  265.135   12.537  ?   ?  0.000000 12.53692 
1 1 1  -21   -6   11 o  210.805   11.517  515.998   55.445  515.998   55.445   0.0000   0.0000  210.805   11.517  ?   ?  0.000000 11.51687 
1 1 1  -21   -6   12 f  151.206   10.823  265.952   37.268  265.952   37.268   0.0000   0.0000  151.206   10.823  ?   ?  0.000000 10.82307 
1 1 1  -21   -6   13 o   77.587   8.5911   70.296   15.025   65.672   20.006   76.277   22.755   74.265   12.173   80.019   12.839 -5.754707 17.69176 
1 1 1  -21   -6   14 o  125.663   7.8619  182.804   22.535  191.991   30.739  172.130   33.133  128.302   10.544  121.098   12.097 7.203880 16.04709 
1 1 1  -21   -6   15 o  196.955   8.3568  448.725   37.646  462.021   51.746  433.774   54.870  199.088   11.385  192.555   12.498 6.532532 16.90622 
1 1 1  -21   -6   16 o  164.724   8.1104  314.165   30.533  314.696   42.044  313.573   44.412  164.111   11.243  163.624   11.922 0.4870300 16.38735 
1 1 1  -21   -6   17 o   95.542   6.2005  105.598   13.507  116.418   25.022  101.148   16.046   99.368   11.178   93.286   7.5683 6.082069 13.49902 
1 1 1  -21   -6   18 o   76.723   7.7496   68.734   13.444   0.0000   0.0000   68.734   13.444  ?   ?    76.723   7.7496 0.000000 7.749640 
1 1 1  -21   -6   19 o   80.424   7.5692   75.512   13.791   0.0000   0.0000   75.512   13.791  ?   ?    80.424   7.5692 0.000000 7.569151 
1 1 1  -21   -6   20 o   35.727   14.166   8.9378   17.268   0.0000   0.0000   8.9378   17.268  ?   ?    35.727   14.166 0.000000 14.16617 
1 1 1  -21   -6   21 f  103.739   13.057  130.379   30.366   0.0000   0.0000  130.379   30.366  ?   ?   103.739   13.057 0.000000 13.05746 
1 1 1  -21   -6   22 o   73.030   7.5730   62.850   12.495   0.0000   0.0000   62.850   12.495  ?   ?    73.030   7.5730 0.000000 7.572995 
1 1 1  -21   -6   23 o   90.114   7.2227   95.442   14.796   0.0000   0.0000   95.442   14.796  ?   ?    90.114   7.2227 0.000000 7.222689 
1 1 1  -21   -6   24 o   84.824   7.9532   85.454   15.285   0.0000   0.0000   85.454   15.285  ?   ?    84.824   7.9532 0.000000 7.953215 
1 1 1  -21   -6   25 o  116.472   9.3834  163.479   24.842   0.0000   0.0000  163.479   24.842  ?   ?   116.472   9.3834 0.000000 9.383385 
1 1 1  -21   -6   26 o   80.816   9.7716   80.121   17.736   0.0000   0.0000   80.121   17.736  ?   ?    80.816   9.7716 0.000000 9.771616 
1 1 1  -21   -6   27 o  119.521   7.6340  171.088   20.807   0.0000   0.0000  171.088   20.807  ?   ?   119.521   7.6340 0.000000 7.633980 
1 1 1  -21   -6   28 o   86.193   8.1848   90.424   15.979   0.0000   0.0000   90.424   15.979  ?   ?    86.193   8.1848 0.000000 8.184838 
1 1 1  -21   -6   29 o   75.259   8.8566   70.131   14.988   0.0000   0.0000   70.131   14.988  ?   ?    75.259   8.8566 0.000000 8.856563 
1 1 1  -21   -6   30 o   0.0000   0.0000 -16.3312   4.3445   0.0000   0.0000 -16.3312   4.3445  ?   ?    0.0000   0.0000 0.000000 0.000000 
1 1 1  -21   -6   31 o   26.169   9.7476   7.4557   7.8260   0.0000   0.0000   7.4557   7.8260  ?   ?    26.169   9.7476 0.000000 9.747579 
1 1 1  -21   -6   32 o   14.967   7.0267  -5.5108   6.1203   0.0000   0.0000  -5.5108   6.1203  ?   ?    14.967   7.0267 0.000000 7.026734 
1 1 1  -21   -5    1 o  160.173   10.728  296.276   39.165   0.0000   0.0000  296.276   39.165  ?   ?   160.173   10.728 0.000000 10.72808 
1 1 1  -21   -5    2 o  302.680   13.209  1057.52   91.434   0.0000   0.0000  1057.52   91.434  ?   ?   302.680   13.209 0.000000 13.20910 
1 1 1  -21   -5    3 o  242.616   11.973  679.521   66.385   0.0000   0.0000  679.521   66.385  ?   ?   242.616   11.973 0.000000 11.97282 
1 1 1  -21   -5    4 o  405.706   15.783  1906.70  146.508   0.0000   0.0000  1906.70  146.508  ?   ?   405.706   15.783 0.000000 15.78267 
1 1 1  -21   -5    5 o  249.653   12.144  720.361   69.295   0.0000   0.0000  720.361   69.295  ?   ?   249.653   12.144 0.000000 12.14422 
1 1 1  -21   -5    6 o  313.019   9.5082  1128.69   68.150  1101.07   96.180  1156.54   96.578  308.350   13.640  316.102   13.358 -7.752014 19.09138 
1 1 1  -21   -5    7 o  257.904   8.6774  766.091   51.230  747.750   72.142  784.750   72.763  254.152   12.420  260.418   12.222 -6.266052 17.42512 
1 1 1  -21   -5    8 o  403.330   11.120  1878.48  102.716  1811.32  144.888  1946.34  145.640  394.472   16.056  409.122   15.557 -14.64963 22.35613 
1 1 1  -21   -5    9 o  123.957   7.5761  177.380   21.426  157.784   29.339  199.773   31.363  116.376   11.133  131.171   10.518 -14.79545 15.31572 
1 1 1  -21   -5   10 o  183.090   11.057  388.777   46.194  388.777   46.194   0.0000   0.0000  183.090   11.057  ?   ?  0.000000 11.05743 
1 1 1  -21   -5   11 o  209.773   11.532  510.873   55.242  510.873   55.242   0.0000   0.0000  209.773   11.532  ?   ?  0.000000 11.53177 
1 1 1  -21   -5   12 o  286.263   13.132  954.471   85.951  954.471   85.951   0.0000   0.0000  286.263   13.132  ?   ?  0.000000 13.13242 
1 1 1  -21   -5   13 o  323.965   9.9232  1214.65   73.610  1228.02  103.255  1200.83  104.967  324.247   13.923  320.457   14.325 3.790070 19.97641 
1 1 1  -21   -5   14 o  251.137   8.8479  729.227   50.859  706.687   70.787  753.278   73.122  246.133   12.587  254.136   12.590 -8.002563 17.80318 
1 1 1  -21   -5   15 o  287.141   9.4219  954.767   61.936  959.731   86.429  949.526   88.801  286.495   13.195  284.771   13.642 1.723419 18.97952 
1 1 1  -21   -5   16 f  178.286   8.1486  367.864   33.216  350.074   45.658  387.865   48.412  173.066   11.575  182.182   11.653 -9.116119 16.42453 
1 1 1  -21   -5   17 o  244.339   8.9007  692.175   49.772  708.179   68.958  674.770   71.913  245.904   12.271  239.646   13.140 6.258316 17.97923 
1 1 1  -21   -5   18 o  179.497   7.7142  373.099   31.669   0.0000   0.0000  373.099   31.669  ?   ?   179.497   7.7142 0.000000 7.714242 
1 1 1  -21   -5   19 o   64.045   8.3117   48.329   11.916   0.0000   0.0000   48.329   11.916  ?   ?    64.045   8.3117 0.000000 8.311732 
1 1 1  -21   -5   20 o  194.713   7.7986  440.590   34.740   0.0000   0.0000  440.590   34.740  ?   ?   194.713   7.7986 0.000000 7.798586 
1 1 1  -21   -5   21 o   81.328   14.058   81.440   25.262   0.0000   0.0000   81.440   25.262  ?   ?    81.328   14.058 0.000000 14.05806 
1 1 1  -21   -5   22 o   68.804   15.048   59.939   23.073   0.0000   0.0000   59.939   23.073  ?   ?    68.804   15.048 0.000000 15.04813 
1 1 1  -21   -5   23 o   56.900   15.472   41.701   20.709   0.0000   0.0000   41.701   20.709  ?   ?    56.900   15.472 0.000000 15.47188 
1 1 1  -21   -5   25 o   63.638   8.8311   49.040   12.537   0.0000   0.0000   49.040   12.537  ?   ?    63.638   8.8311 0.000000 8.831120 
1 1 1  -21   -5   27 o   30.134   11.046   9.7517   9.9786   0.0000   0.0000   9.7517   9.9786  ?   ?    30.134   11.046 0.000000 11.04554 
1 1 1  -21   -5   28 o   26.544   10.174   6.6461   8.6671   0.0000   0.0000   6.6461   8.6671  ?   ?    26.544   10.174 0.000000 10.17387 
1 1 1  -21   -5   29 f   28.941   10.536   9.2836   9.0569   0.0000   0.0000   9.2836   9.0569  ?   ?    28.941   10.536 0.000000 10.53628 
1 1 1  -21   -5   30 o   29.987   10.170   10.986   8.3324   0.0000   0.0000   10.986   8.3324  ?   ?    29.987   10.170 0.000000 10.16998 
1 1 1  -21   -5   31 o   52.001   9.4792   34.859   10.884   0.0000   0.0000   34.859   10.884  ?   ?    52.001   9.4792 0.000000 9.479216 
1 1 1  -21   -5   32 o   34.093   10.605   15.413   9.1665   0.0000   0.0000   15.413   9.1665  ?   ?    34.093   10.605 0.000000 10.60468 
1 1 1  -21   -4    1 o  346.971   14.212  1389.55  112.806   0.0000   0.0000  1389.55  112.806  ?   ?   346.971   14.212 0.000000 14.21215 
1 1 1  -21   -4    3 o  597.826   21.176  4161.62  289.756   0.0000   0.0000  4161.62  289.756  ?   ?   597.826   21.176 0.000000 21.17607 
1 1 1  -21   -4    4 o  103.557   10.737  124.742   25.120   0.0000   0.0000  124.742   25.120  ?   ?   103.557   10.737 0.000000 10.73684 
1 1 1  -21   -4    5 o  286.753   9.0903  946.576   59.681  924.318   84.241  969.004   84.563  282.715   13.033  289.532   12.772 -6.817200 18.24775 
1 1 1  -21   -4    6 f  280.965   9.0133  909.030   57.979  905.996   81.823  912.090   82.169  279.844   12.788  280.783   12.799 -0.9392090 18.09296 
1 1 1  -21   -4    7 o  191.620   7.8162  422.812   34.263  422.572   48.402  423.052   48.509  191.122   11.095  191.227   11.113 -0.1060638 15.70356 
1 1 1  -21   -4    8 o  402.981   11.124  1875.00  102.666  1766.44  144.829  1984.65  145.557  389.524   16.255  413.246   15.392 -23.72189 22.38559 
1 1 1  -21   -4    9 o  410.648   11.289  1948.88  106.169  1808.51  149.703  2090.92  150.590  393.680   16.625  423.824   15.526 -30.14444 22.74734 
1 1 1  -21   -4   10 o  149.701   7.6542  258.534   26.181  247.940   36.287  270.035   37.810  146.103   10.913  152.513   10.886 -6.409790 15.41410 
1 1 1  -21   -4   11 o  326.226   14.027  1239.62  104.655  1239.62  104.655   0.0000   0.0000  326.226   14.027  ?   ?  0.000000 14.02680 
1 1 1  -21   -4   12 o  299.241   13.450  1043.28   92.033  1043.28   92.033   0.0000   0.0000  299.241   13.450  ?   ?  0.000000 13.45034 
1 1 1  -21   -4   13 f  211.958   11.761  522.690   56.922  522.690   56.922   0.0000   0.0000  211.958   11.761  ?   ?  0.000000 11.76082 
1 1 1  -21   -4   14 o  126.840   7.9751  186.223   23.072  178.221   31.980  194.908   33.319  123.435   11.431  129.143   11.370 -5.707748 16.12340 
1 1 1  -21   -4   15 o  297.216   9.5747  1023.01   65.152  1021.56   91.162  1024.52   93.148  295.522   13.492  295.826   13.773 -0.3031311 19.28032 
1 1 1  -21   -4   16 o  335.108   10.203  1303.41   78.292  1304.43  109.470  1302.34  112.019  333.213   14.365  332.742   14.722 0.4706116 20.56874 
1 1 1  -21   -4   17 o  108.562   8.4467  137.098   20.856  126.910   28.056  149.682   31.182  103.631   12.033  112.587   12.280 -8.956078 17.19285 
1 1 1  -21   -4   18 o  128.557   8.1120  191.918   23.785  193.918   32.396  189.580   35.032  128.509   11.106  126.740   12.208 1.769386 16.50375 
1 1 1  -21   -4   19 o  153.007   12.147  276.505   42.256   0.0000   0.0000  276.505   42.256  ?   ?   153.007   12.147 0.000000 12.14669 
1 1 1  -21   -4   20 o   59.099   8.2682   41.332   10.896   0.0000   0.0000   41.332   10.896  ?   ?    59.099   8.2682 0.000000 8.268246 
1 1 1  -21   -4   21 o  210.565   8.1529  517.221   39.280   0.0000   0.0000  517.221   39.280  ?   ?   210.565   8.1529 0.000000 8.152896 
1 1 1  -21   -4   22 o   89.199   13.633   98.094   26.993   0.0000   0.0000   98.094   26.993  ?   ?    89.199   13.633 0.000000 13.63279 
1 1 1  -21   -4   24 o  137.397   7.2193  221.715   22.659   0.0000   0.0000  221.715   22.659  ?   ?   137.397   7.2193 0.000000 7.219290 
1 1 1  -21   -4   25 o   92.843   7.2223  101.909   15.251   0.0000   0.0000  101.909   15.251  ?   ?    92.843   7.2223 0.000000 7.222321 
1 1 1  -21   -4   26 o   69.695   8.2154   58.556   12.874   0.0000   0.0000   58.556   12.874  ?   ?    69.695   8.2154 0.000000 8.215403 
1 1 1  -21   -4   27 o   32.149   11.196   12.028   10.119   0.0000   0.0000   12.028   10.119  ?   ?    32.149   11.196 0.000000 11.19605 
1 1 1  -21   -4   28 o   57.139   10.011   41.180   12.635   0.0000   0.0000   41.180   12.635  ?   ?    57.139   10.011 0.000000 10.01095 
1 1 1  -21   -4   29 o   40.086   10.626   20.850   9.9220   0.0000   0.0000   20.850   9.9220  ?   ?    40.086   10.626 0.000000 10.62644 
1 1 1  -21   -4   30 o   49.428   9.4656   31.184   10.335   0.0000   0.0000   31.184   10.335  ?   ?    49.428   9.4656 0.000000 9.465590 
1 1 1  -21   -4   31 o   57.511   8.9936   41.946   11.469   0.0000   0.0000   41.946   11.469  ?   ?    57.511   8.9936 0.000000 8.993584 
1 1 1  -21   -4   32 o   25.168   10.025   5.4960   8.6867   0.0000   0.0000   5.4960   8.6867  ?   ?    25.168   10.025 0.000000 10.02543 
1 1 1  -21   -3    2 o  248.389   12.077  711.865   68.561   0.0000   0.0000  711.865   68.561  ?   ?   248.389   12.077 0.000000 12.07668 
1 1 1  -21   -3    3 o  162.654   10.793  305.724   40.017   0.0000   0.0000  305.724   40.017  ?   ?   162.654   10.793 0.000000 10.79309 
1 1 1  -21   -3    4 o  398.750   15.631  1841.30  142.609   0.0000   0.0000  1841.30  142.609  ?   ?   398.750   15.631 0.000000 15.63103 
1 1 1  -21   -3    5 o  186.128   11.109  400.448   47.187   0.0000   0.0000  400.448   47.187  ?   ?   186.128   11.109 0.000000 11.10948 
1 1 1  -21   -3    6 o  201.067   7.9631  465.409   36.632  387.825   51.475  545.019   52.143  182.923   12.348  217.282   10.499 -34.35870 16.20792 
1 1 1  -21   -3    7 o  281.029   9.0460  909.727   58.202  900.148   82.114  919.398   82.508  278.840   12.881  281.829   12.804 -2.988342 18.16187 
1 1 1  -21   -3    8 o  284.192   9.1332  930.731   59.425  858.938   83.592  1004.08   84.495  272.140   13.441  294.501   12.544 -22.36148 18.38490 
1 1 1  -21   -3    9 f  125.852   7.5722  182.809   21.745  174.619   30.095  191.755   31.455  122.540   10.824  128.463   10.780 -5.922783 15.27688 
1 1 1  -21   -3   10 o   48.152   10.190   27.758   10.897   24.112   14.533   32.440   16.469   45.191   13.203   51.949   13.653 -6.757725 18.99301 
1 1 1  -21   -3   11 o  224.566   8.3899  581.782   43.116  616.211   60.905  547.195   61.045  230.467   11.565  216.964   12.324 13.50294 16.90037 
1 1 1  -21   -3   12 o   19.321   8.9171  -7.3912   9.2132  -7.3912   9.2132   0.0000   0.0000   19.321   8.9171  ?   ?  0.000000 8.917128 
1 1 1  -21   -3   13 o  303.978   13.659  1078.08   94.937  1078.08   94.937   0.0000   0.0000  303.978   13.659  ?   ?  0.000000 13.65860 
1 1 1  -21   -3   14 o  287.989   13.341  968.053   87.840  968.053   87.840   0.0000   0.0000  287.989   13.341  ?   ?  0.000000 13.34130 
1 1 1  -21   -3   15 o  108.154   8.1610  135.718   20.085  131.735   27.804  140.064   29.046  105.880   11.647  109.181   11.792 -3.300812 16.57383 
1 1 1  -21   -3   16 o  169.026   8.0936  330.585   31.270  315.910   43.227  346.693   45.290  164.421   11.542  172.283   11.534 -7.862396 16.31673 
1 1 1  -21   -3   17 o   75.822   8.9210   67.429   15.210   61.261   20.358   75.219   22.882   71.342   12.924   79.208   13.056 -7.865364 18.37086 
1 1 1  -21   -3   18 o  204.846   8.5268  486.676   39.954  479.938   55.469  493.942   57.597  202.258   12.017  205.083   12.308 -2.824951 17.20169 
1 1 1  -21   -3   19 o  236.719   8.3832  650.509   45.421   0.0000   0.0000  650.509   45.421  ?   ?   236.719   8.3832 0.000000 8.383218 
1 1 1  -21   -3   20 o  187.095   7.8905  406.901   33.767   0.0000   0.0000  406.901   33.767  ?   ?   187.095   7.8905 0.000000 7.890507 
1 1 1  -21   -3   21 o   78.051   7.8396   71.554   13.837   0.0000   0.0000   71.554   13.837  ?   ?    78.051   7.8396 0.000000 7.839640 
1 1 1  -21   -3   22 o   91.626   13.447  103.171   27.405   0.0000   0.0000  103.171   27.405  ?   ?    91.626   13.447 0.000000 13.44665 
1 1 1  -21   -3   23 o   76.046   15.245   73.752   25.651   0.0000   0.0000   73.752   25.651  ?   ?    76.046   15.245 0.000000 15.24507 
1 1 1  -21   -3   24 o   61.975   16.246   50.604   23.357   0.0000   0.0000   50.604   23.357  ?   ?    61.975   16.246 0.000000 16.24557 
1 1 1  -21   -3   25 o   78.969   7.4321   73.988   13.296   0.0000   0.0000   73.988   13.296  ?   ?    78.969   7.4321 0.000000 7.432106 
1 1 1  -21   -3   26 o  122.094   7.2558  176.580   20.217   0.0000   0.0000  176.580   20.217  ?   ?   122.094   7.2558 0.000000 7.255789 
1 1 1  -21   -3   27 o   81.548   7.6950   79.831   14.215   0.0000   0.0000   79.831   14.215  ?   ?    81.548   7.6950 0.000000 7.694952 
1 1 1  -21   -3   28 o   55.857   10.698   39.791   13.201   0.0000   0.0000   39.791   13.201  ?   ?    55.857   10.698 0.000000 10.69845 
1 1 1  -21   -3   29 o   58.014   9.9699   42.565   12.782   0.0000   0.0000   42.565   12.782  ?   ?    58.014   9.9699 0.000000 9.969930 
1 1 1  -21   -3   30 o   29.663   10.153   10.613   8.3076   0.0000   0.0000   10.613   8.3076  ?   ?    29.663   10.153 0.000000 10.15300 
1 1 1  -21   -3   31 o   52.694   9.4234   35.581   10.965   0.0000   0.0000   35.581   10.965  ?   ?    52.694   9.4234 0.000000 9.423422 
1 1 1  -21   -3   32 o   58.340   8.8816   43.102   11.504   0.0000   0.0000   43.102   11.504  ?   ?    58.340   8.8816 0.000000 8.881608 
1 1 1  -21   -2    1 o  511.018   13.078  3008.81  153.081  2894.23  216.636  3123.08  216.343  499.765   18.943  519.389   18.198 -19.62433 26.26806 
1 1 1  -21   -2    2 o  395.394   15.465  1807.32  139.907   0.0000   0.0000  1807.32  139.907  ?   ?   395.394   15.465 0.000000 15.46494 
1 1 1  -21   -2    3 o  256.384   12.204  758.807   71.520   0.0000   0.0000  758.807   71.520  ?   ?   256.384   12.204 0.000000 12.20360 
1 1 1  -21   -2    4 o  511.204   18.703  3037.12  218.810   0.0000   0.0000  3037.12  218.810  ?   ?   511.204   18.703 0.000000 18.70281 
1 1 1  -21   -2    5 o  403.349   15.790  1886.11  145.717   0.0000   0.0000  1886.11  145.717  ?   ?   403.349   15.790 0.000000 15.78959 
1 1 1  -21   -2    6 o  388.776   10.852  1742.73   96.623  1683.26  136.518  1802.41  136.775  380.864   15.669  394.287   15.160 -13.42276 21.80266 
1 1 1  -21   -2    7 o  194.414   11.431  437.402   50.720   0.0000   0.0000  437.402   50.720  ?   ?   194.414   11.431 0.000000 11.43062 
1 1 1  -21   -2    8 f  221.148   8.2789  563.353   41.897  550.731   58.758  576.407   59.757  218.097   11.796  223.151   11.722 -5.054077 16.63021 
1 1 1  -21   -2    9 o  369.985   10.595  1580.64   89.771  1595.41  126.761  1565.77  127.151  370.370   14.960  366.840   15.152 3.529510 21.29337 
1 1 1  -21   -2   10 o  223.733   8.4414  577.210   43.218  576.714   61.202  577.703   61.038  222.956   12.019  223.157   11.975 -0.2012177 16.96621 
1 1 1  -21   -2   11 o  201.026   8.1548  466.157   37.503  513.214   52.742  418.034   53.336  210.419   10.972  189.557   12.341 20.86197 16.51304 
1 1 1  -21   -2   12 o  307.374   9.6365  1091.79   67.819  1091.76   95.657  1091.83   96.165  306.120   13.665  306.104   13.739 0.1641846E-01 19.37797 
1 1 1  -21   -2   13 o   56.780   12.926   38.932   16.446   38.932   16.446   0.0000   0.0000   56.780   12.926  ?   ?  0.000000 12.92588 
1 1 1  -21   -2   14 o  111.188   11.168  144.674   28.081  144.674   28.081   0.0000   0.0000  111.188   11.168  ?   ?  0.000000 11.16809 
1 1 1  -21   -2   15 o  436.187   11.984  2213.14  119.715  2173.35  168.519  2253.67  170.096  428.963   17.172  436.946   17.014 -7.983124 24.17281 
1 1 1  -21   -2   16 o   68.047   9.2550   54.527   14.063   58.579   18.860   49.452   21.106   69.953   12.205   63.700   14.745 6.253624 19.14082 
1 1 1  -21   -2   17 o  151.724   8.0752  266.673   27.986  270.259   38.649  262.721   40.577  152.020   11.168  149.666   11.925 2.353989 16.33823 
1 1 1  -21   -2   18 o  177.796   8.2710  366.579   33.619  390.634   46.553  340.358   48.604  182.694   11.169  170.017   12.559 12.67673 16.80673 
1 1 1  -21   -2   19 f  273.698   13.334  885.686   83.409  885.686   83.409   0.0000   0.0000  273.698   13.334  ?   ?  0.000000 13.33364 
1 1 1  -21   -2   20 o  116.911   7.3856  158.986   19.693   0.0000   0.0000  158.986   19.693  ?   ?   116.911   7.3856 0.000000 7.385627 
1 1 1  -21   -2   21 o   82.129   13.738   82.759   24.952   0.0000   0.0000   82.759   24.952  ?   ?    82.129   13.738 0.000000 13.73773 
1 1 1  -21   -2   22 o  164.334   9.7826  319.366   36.687   0.0000   0.0000  319.366   36.687  ?   ?   164.334   9.7826 0.000000 9.782628 
1 1 1  -21   -2   23 o   69.428   7.8532   57.120   12.280   0.0000   0.0000   57.120   12.280  ?   ?    69.428   7.8532 0.000000 7.853200 
1 1 1  -21   -2   24 o  117.993   13.290  172.922   35.325   0.0000   0.0000  172.922   35.325  ?   ?   117.993   13.290 0.000000 13.29032 
1 1 1  -21   -2   25 o   80.887   14.196   83.963   25.364   0.0000   0.0000   83.963   25.364  ?   ?    80.887   14.196 0.000000 14.19595 
1 1 1  -21   -2   26 o   87.856   7.2138   91.632   14.401   0.0000   0.0000   91.632   14.401  ?   ?    87.856   7.2138 0.000000 7.213815 
1 1 1  -21   -2   27 o  119.414   7.5882  170.192   20.665   0.0000   0.0000  170.192   20.665  ?   ?   119.414   7.5882 0.000000 7.588211 
1 1 1  -21   -2   28 o   69.007   8.1440   57.861   12.636   0.0000   0.0000   57.861   12.636  ?   ?    69.007   8.1440 0.000000 8.144012 
1 1 1  -21   -2   29 o   61.186   9.7709   47.035   13.244   0.0000   0.0000   47.035   13.244  ?   ?    61.186   9.7709 0.000000 9.770923 
1 1 1  -21   -2   30 o   46.307   10.746   28.106   11.187   0.0000   0.0000   28.106   11.187  ?   ?    46.307   10.746 0.000000 10.74563 
1 1 1  -21   -2   31 o   19.924   8.6740  -0.2350   7.4169   0.0000   0.0000  -0.2350   7.4169  ?   ?    19.924   8.6740 0.000000 8.674040 
1 1 1  -21   -2   32 o   13.175   6.3232  -7.4110   5.5240   0.0000   0.0000  -7.4110   5.5240  ?   ?    13.175   6.3232 0.000000 6.323246 
1 1 1  -21   -1    1 o  390.965   10.797  1758.90   96.675  1798.17  137.095  1720.06  136.345  394.561   15.185  385.832   15.446 8.729675 21.66046 
1 1 1  -21   -1    2 o   83.451   10.973   81.475   20.484   0.0000   0.0000   81.475   20.484  ?   ?    83.451   10.973 0.000000 10.97289 
1 1 1  -21   -1    3 f  176.726   10.784  360.683   43.481   0.0000   0.0000  360.683   43.481  ?   ?   176.726   10.784 0.000000 10.78372 
1 1 1  -21   -1    4 o  275.269   12.664  875.406   79.704   0.0000   0.0000  875.406   79.704  ?   ?   275.269   12.664 0.000000 12.66447 
1 1 1  -21   -1    5 o  304.154   13.341  1069.93   92.792   0.0000   0.0000  1069.93   92.792  ?   ?   304.154   13.341 0.000000 13.34061 
1 1 1  -21   -1    6 o  215.588   11.705  537.466   57.632   0.0000   0.0000  537.466   57.632  ?   ?   215.588   11.705 0.000000 11.70507 
1 1 1  -21   -1    7 o  477.094   12.536  2630.25  136.984  2420.54  193.463  2841.10  193.988  455.465   18.568  494.137   17.151 -38.67181 25.27661 
1 1 1  -21   -1    8 o  188.570   7.9617  409.657   34.340  416.010   48.219  403.119   48.917  189.573   11.144  186.544   11.495 3.029236 16.01010 
1 1 1  -21   -1    9 o  312.937   9.6747  1129.71   69.322  1171.71   98.085  1087.79   97.988  317.755   13.496  305.998   14.006 11.75705 19.45001 
1 1 1  -21   -1   10 o  257.166   8.8784  762.791   52.263  802.469   73.968  723.235   73.855  263.035   12.301  249.520   12.956 13.51489 17.86524 
1 1 1  -21   -1   11 f  116.346   7.8520  156.535   20.820  179.752   29.243  132.669   29.649  124.337   10.353  106.312   12.398 18.02469 16.15237 
1 1 1  -21   -1   12 o  192.335   8.1402  426.926   35.810  440.180   50.244  413.242   51.052  194.695   11.306  188.496   11.875 6.198715 16.39616 
1 1 1  -21   -1   13 o   46.990   13.876   26.120   15.979   26.120   15.979   0.0000   0.0000   46.990   13.876  ?   ?  0.000000 13.87631 
1 1 1  -21   -1   14 o  167.564   11.315  326.906   43.209  326.906   43.209   0.0000   0.0000  167.564   11.315  ?   ?  0.000000 11.31495 
1 1 1  -21   -1   15 o  174.601   11.460  355.363   45.617  355.363   45.617   0.0000   0.0000  174.601   11.460  ?   ?  0.000000 11.46003 
1 1 1  -21   -1   16 o  315.413   9.9391  1153.75   71.777  1112.34  100.743  1196.44  102.290  307.777   14.318  319.386   14.005 -11.60883 20.02823 
1 1 1  -21   -1   17 o  123.897   8.1435  178.091   23.001  147.072   31.961  211.415   33.128  111.518   12.730  134.451   10.840 -22.93259 16.71974 
1 1 1  -21   -1   18 o  166.665   8.3118  322.259   31.657  312.176   43.756  333.334   45.857  163.043   11.786  168.447   11.953 -5.404388 16.78650 
1 1 1  -21   -1   19 o   70.897   9.5611   59.489   15.144   62.509   20.839   56.109   22.045   71.788   13.147   67.554   14.657 4.233223 19.68938 
1 1 1  -21   -1   20 o  146.121   8.2081  248.822   27.384  294.249   37.835  198.843   39.686  158.142   10.496  128.661   13.664 29.48134 17.22976 
1 1 1  -21   -1   21 f  138.762   9.4450  226.573   29.866   0.0000   0.0000  226.573   29.866  ?   ?   138.762   9.4450 0.000000 9.444966 
1 1 1  -21   -1   22 o  105.272   7.3341  129.643   17.589   0.0000   0.0000  129.643   17.589  ?   ?   105.272   7.3341 0.000000 7.334051 
1 1 1  -21   -1   23 o  102.006   7.3260  122.117   17.017   0.0000   0.0000  122.117   17.017  ?   ?   102.006   7.3260 0.000000 7.326013 
1 1 1  -21   -1   24 o   66.920   7.7937   53.270   11.733   0.0000   0.0000   53.270   11.733  ?   ?    66.920   7.7937 0.000000 7.793709 
1 1 1  -21   -1   25 o   66.476   14.960   57.863   22.245   0.0000   0.0000   57.863   22.245  ?   ?    66.476   14.960 0.000000 14.95991 
1 1 1  -21   -1   26 o   39.492   14.611   17.531   17.527   0.0000   0.0000   17.531   17.527  ?   ?    39.492   14.611 0.000000 14.61064 
1 1 1  -21   -1   27 o   37.807   10.061   18.063   8.8729   0.0000   0.0000   18.063   8.8729  ?   ?    37.807   10.061 0.000000 10.06131 
1 1 1  -21   -1   28 o   24.923   9.5077   5.7171   7.5459   0.0000   0.0000   5.7171   7.5459  ?   ?    24.923   9.5077 0.000000 9.507691 
1 1 1  -21   -1   29 o   59.222   8.4327   43.136   11.126   0.0000   0.0000   43.136   11.126  ?   ?    59.222   8.4327 0.000000 8.432704 
1 1 1  -21   -1   30 o   75.264   9.3025   70.846   15.709   0.0000   0.0000   70.846   15.709  ?   ?    75.264   9.3025 0.000000 9.302513 
1 1 1  -21   -1   31 o   55.221   10.074   39.353   12.283   0.0000   0.0000   39.353   12.283  ?   ?    55.221   10.074 0.000000 10.07391 
1 1 1  -21    0    1 o  401.905   15.565  1866.67  143.140   0.0000   0.0000  1866.67  143.140  ?   ?   401.905   15.565 0.000000 15.56537 
1 1 1  -21    0    2 o  242.119   11.834  676.403   65.485   0.0000   0.0000  676.403   65.485  ?   ?   242.119   11.834 0.000000 11.83402 
1 1 1  -21    0    3 o   63.854   11.982   48.476   16.895   0.0000   0.0000   48.476   16.895  ?   ?    63.854   11.982 0.000000 11.98201 
1 1 1  -21    0    4 o  243.691   11.992  685.928   66.790   0.0000   0.0000  685.928   66.790  ?   ?   243.691   11.992 0.000000 11.99247 
1 1 1  -21    0    5 o  285.885   12.934  945.020   84.545   0.0000   0.0000  945.020   84.545  ?   ?   285.885   12.934 0.000000 12.93377 
1 1 1  -21    0    6 o  112.424   10.734  146.907   27.328   0.0000   0.0000  146.907   27.328  ?   ?   112.424   10.734 0.000000 10.73367 
1 1 1  -21    0    7 o  494.204   12.876  2823.46  145.755  2671.47  206.025  2975.76  206.232  478.403   18.822  505.416   17.827 -27.01312 25.92491 
1 1 1  -21    0    8 o  462.500   12.290  2473.17  130.186  2421.29  183.990  2525.19  184.232  455.538   17.652  465.384   17.299 -9.846039 24.71504 
1 1 1  -21    0    9 o  219.454   8.3560  555.079   41.961  577.417   59.232  532.575   59.452  223.267   11.613  214.290   12.152 8.976730 16.80843 
1 1 1  -21    0   10 o  264.366   8.9785  806.195   54.335  890.569   76.784  721.569   76.899  277.164   12.114  249.074   13.518 28.09039 18.15182 
1 1 1  -21    0   11 o  177.883   8.0315  365.076   32.667  374.573   46.079  355.480   46.319  179.630   11.246  174.899   11.618 4.730881 16.16973 
1 1 1  -21    0   12 o  111.460   7.8644  143.772   19.966  147.553   27.676  139.669   28.832  112.443   10.872  109.214   11.698 3.229767 15.97002 
1 1 1  -21    0   13 o  225.310   8.5578  586.177   44.122  631.491   62.095  539.969   62.705  233.151   11.655  215.257   12.764 17.89348 17.28472 
1 1 1  -21    0   14 o   61.678   13.736   46.026   18.923   46.026   18.923   0.0000   0.0000   61.678   13.736  ?   ?  0.000000 13.73601 
1 1 1  -21    0   15 o  337.504   14.611  1335.13  112.780  1335.13  112.780   0.0000   0.0000  337.504   14.611  ?   ?  0.000000 14.61116 
1 1 1  -21    0   16 o   73.311   13.125   64.549   21.248   64.549   21.248   0.0000   0.0000   73.311   13.125  ?   ?  0.000000 13.12505 
1 1 1  -21    0   17 f   84.601   8.8029   83.666   16.823   86.872   23.473   80.280   24.124   85.453   12.339   81.841   13.315 3.611824 18.15366 
1 1 1  -21    0   18 o  233.581   8.8908  633.273   47.521  589.236   66.073  680.462   68.397  223.743   12.937  240.724   12.436 -16.98116 17.94500 
1 1 1  -21    0   19 o  173.426   8.3460  349.582   33.084  357.709   46.094  340.948   47.513  174.325   11.600  169.906   12.281 4.419464 16.89377 
1 1 1  -21    0   20 o   25.646   11.159  -1.7032   12.259  -1.7032   12.259   0.0000   0.0000   25.646   11.159  ?   ?  0.000000 11.15856 
1 1 1  -21    0   21 o   82.563   7.4473   79.843   13.944   0.0000   0.0000   79.843   13.944  ?   ?    82.563   7.4473 0.000000 7.447253 
1 1 1  -21    0   22 o   46.590   9.0019   26.290   9.2665   0.0000   0.0000   26.290   9.2665  ?   ?    46.590   9.0019 0.000000 9.001871 
1 1 1  -21    0   23 f   70.167   7.8306   58.321   12.381   0.0000   0.0000   58.321   12.381  ?   ?    70.167   7.8306 0.000000 7.830631 
1 1 1  -21    0   24 o   71.031   7.4719   59.765   11.985   0.0000   0.0000   59.765   11.985  ?   ?    71.031   7.4719 0.000000 7.471852 
1 1 1  -21    0   25 o   78.370   8.1430   73.345   14.417   0.0000   0.0000   73.345   14.417  ?   ?    78.370   8.1430 0.000000 8.143033 
1 1 1  -21    0   27 o   65.505   16.498   59.602   24.757   0.0000   0.0000   59.602   24.757  ?   ?    65.505   16.498 0.000000 16.49772 
1 1 1  -21    0   28 o   67.795   8.3669   55.919   12.728   0.0000   0.0000   55.919   12.728  ?   ?    67.795   8.3669 0.000000 8.366899 
1 1 1  -21    0   29 o   48.786   9.1467   29.825   9.8538   0.0000   0.0000   29.825   9.8538  ?   ?    48.786   9.1467 0.000000 9.146652 
1 1 1  -21    0   30 o   17.680   7.8591  -1.6912   6.3892   0.0000   0.0000  -1.6912   6.3892  ?   ?    17.680   7.8591 0.000000 7.859087 
1 1 1  -21    0   31 o   39.113   10.687   20.145   9.8528   0.0000   0.0000   20.145   9.8528  ?   ?    39.113   10.687 0.000000 10.68699 
1 1 1  -21    1    1 o  283.267   8.9941  922.792   58.331  914.841   82.800  930.626   82.189  281.556   12.862  284.010   12.655 -2.453949 18.04422 
1 1 1  -21    1    2 o  374.670   14.912  1622.76  127.825   0.0000   0.0000  1622.76  127.825  ?   ?   374.670   14.912 0.000000 14.91201 
1 1 1  -21    1    3 o  246.148   11.997  699.542   67.490   0.0000   0.0000  699.542   67.490  ?   ?   246.148   11.997 0.000000 11.99657 
1 1 1  -21    1    4 o  335.643   13.994  1303.01  107.443   0.0000   0.0000  1303.01  107.443  ?   ?   335.643   13.994 0.000000 13.99448 
1 1 1  -21    1    5 o  302.122   13.275  1055.74   91.716   0.0000   0.0000  1055.74   91.716  ?   ?   302.122   13.275 0.000000 13.27468 
1 1 1  -21    1    6 o  364.238   14.807  1537.88  123.380   0.0000   0.0000  1537.88  123.380  ?   ?   364.238   14.807 0.000000 14.80691 
1 1 1  -21    1    7 o  470.921   17.691  2583.80  190.650   0.0000   0.0000  2583.80  190.650  ?   ?   470.921   17.691 0.000000 17.69139 
1 1 1  -21    1    8 o  239.241   8.5516  659.474   46.825  647.463   66.376  671.375   66.068  236.396   12.290  240.791   12.007 -4.394897 17.18177 
1 1 1  -21    1    9 o  347.894   10.237  1397.06   81.555  1464.60  115.299  1329.44  115.375  355.074   14.193  338.027   14.926 17.04706 20.59667 
1 1 1  -21    1   10 o  286.714   9.3048  948.536   61.077  1015.93   86.408  881.247   86.344  295.880   12.769  275.265   13.726 20.61441 18.74734 
1 1 1  -21    1   11 o  110.250   7.9552  140.663   19.971  144.270   28.188  137.027   28.299  111.149   11.216  108.227   11.586 2.922638 16.12553 
1 1 1  -21    1   12 o  334.186   10.125  1291.22   77.481  1382.53  109.457  1199.53  109.691  344.517   13.888  320.450   14.973 24.06650 20.42208 
1 1 1  -21    1   13 o  335.852   10.177  1304.88   78.267  1295.73  110.370  1314.13  111.006  333.109   14.488  335.478   14.468 -2.368866 20.47487 
1 1 1  -21    1   14 o  191.839   8.3112  425.182   36.464  406.297   50.831  445.204   52.338  186.737   11.937  195.561   11.728 -8.823425 16.73427 
1 1 1  -21    1   15 o  189.573   11.724  418.981   50.703  418.981   50.703   0.0000   0.0000  189.573   11.724  ?   ?  0.000000 11.72431 
1 1 1  -21    1   16 o  208.187   12.132  506.291   57.652  506.291   57.652   0.0000   0.0000  208.187   12.132  ?   ?  0.000000 12.13247 
1 1 1  -21    1   17 o  271.975   13.302  868.219   82.683  868.219   82.683   0.0000   0.0000  271.975   13.302  ?   ?  0.000000 13.30163 
1 1 1  -21    1   18 f  373.226   11.024  1625.91   94.220  1659.61  132.658  1591.60  133.842  373.807   15.514  365.645   16.006 8.162140 22.29110 
1 1 1  -21    1   19 o  147.406   11.477  256.162   38.478  256.162   38.478   0.0000   0.0000  147.406   11.477  ?   ?  0.000000 11.47720 
1 1 1  -21    1   20 o   94.363   8.6081  104.479   18.416  107.680   25.637  101.066   26.473   94.784   12.072   91.473   12.989 3.311440 17.73278 
1 1 1  -21    1   21 o  100.834   6.1323  118.087   14.108  107.877   26.218  122.249   16.738   94.457   12.407  102.357   7.1789 -7.900017 14.33447 
1 1 1  -21    1   22 o   26.146   8.9767   7.3895   6.4954   0.0000   0.0000   7.3895   6.4954  ?   ?    26.146   8.9767 0.000000 8.976695 
1 1 1  -21    1   23 o   62.645   7.9465   46.672   11.156   0.0000   0.0000   46.672   11.156  ?   ?    62.645   7.9465 0.000000 7.946549 
1 1 1  -21    1   24 o   38.513   10.016   18.352   8.9252   0.0000   0.0000   18.352   8.9252  ?   ?    38.513   10.016 0.000000 10.01618 
1 1 1  -21    1   25 o   68.156   8.3941   55.798   12.839   0.0000   0.0000   55.798   12.839  ?   ?    68.156   8.3941 0.000000 8.394146 
1 1 1  -21    1   26 o   41.454   15.100   20.131   18.607   0.0000   0.0000   20.131   18.607  ?   ?    41.454   15.100 0.000000 15.10049 
1 1 1  -21    1   27 o   70.814   15.717   68.229   24.848   0.0000   0.0000   68.229   24.848  ?   ?    70.814   15.717 0.000000 15.71662 
1 1 1  -21    1   28 o   21.737   10.291 -13.7139   13.638   0.0000   0.0000 -13.7139   13.638  ?   ?    21.737   10.291 0.000000 10.29105 
1 1 1  -21    1   29 o   63.314   8.3906   49.176   11.879   0.0000   0.0000   49.176   11.879  ?   ?    63.314   8.3906 0.000000 8.390593 
1 1 1  -21    1   30 o   29.763   10.732   10.111   9.3664   0.0000   0.0000   10.111   9.3664  ?   ?    29.763   10.732 0.000000 10.73168 
1 1 1  -21    1   31 o   43.176   10.189   24.246   9.9213   0.0000   0.0000   24.246   9.9213  ?   ?    43.176   10.189 0.000000 10.18893 
1 1 1  -21    2    1 o  143.070   7.3212  235.606   23.932  244.477   34.067  226.963   33.628  145.456   10.283  140.092   10.549 5.364487 14.73114 
1 1 1  -21    2    2 o   99.707   10.246  115.531   23.087   0.0000   0.0000  115.531   23.087  ?   ?    99.707   10.246 0.000000 10.24607 
1 1 1  -21    2    3 o  211.289   11.447  515.557   55.237   0.0000   0.0000  515.557   55.237  ?   ?   211.289   11.447 0.000000 11.44669 
1 1 1  -21    2    4 o  196.876   11.254  447.872   50.580   0.0000   0.0000  447.872   50.580  ?   ?   196.876   11.254 0.000000 11.25373 
1 1 1  -21    2    5 o  129.267   10.763  193.762   31.607   0.0000   0.0000  193.762   31.607  ?   ?   129.267   10.763 0.000000 10.76343 
1 1 1  -21    2    6 o  220.928   11.666  564.408   58.875   0.0000   0.0000  564.408   58.875  ?   ?   220.928   11.666 0.000000 11.66608 
1 1 1  -21    2    7 o  182.039   11.112  383.554   46.150   0.0000   0.0000  383.554   46.150  ?   ?   182.039   11.112 0.000000 11.11176 
1 1 1  -21    2    8 o   56.927   9.0083   38.214   11.365   25.472   15.945   51.373   16.204   46.608   13.886   65.837   11.133 -19.22946 17.79780 
1 1 1  -21    2    9 o   96.492   11.304  108.975   24.531  108.975   24.531   0.0000   0.0000   96.492   11.304  ?   ?  0.000000 11.30411 
1 1 1  -21    2   10 o  218.410   8.3402  550.061   41.682  549.964   58.970  550.158   58.926  217.731   11.859  217.772   11.848 -0.4095459E-01 16.76340 
1 1 1  -21    2   11 o  298.675   9.5178  1030.06   65.085  1129.92   92.233  931.024   91.856  311.879   12.928  282.649   14.222 29.22980 19.22000 
1 1 1  -21    2   12 o  412.182   11.494  1968.25  108.497  2101.19  153.533  1835.65  153.344  423.885   15.828  395.580   16.949 28.30463 23.19008 
1 1 1  -21    2   13 o  221.394   8.5866  566.008   43.497  583.509   61.547  548.545   61.482  224.008   12.029  217.074   12.407 6.933807 17.28086 
1 1 1  -21    2   14 o   87.003   8.5322   88.144   16.799   89.848   22.637   86.055   25.062   87.281   11.601   85.017   13.294 2.264183 17.64413 
1 1 1  -21    2   15 o  227.734   12.414  605.230   64.567  605.230   64.567   0.0000   0.0000  227.734   12.414  ?   ?  0.000000 12.41447 
1 1 1  -21    2   16 o  315.271   14.257  1166.48  102.773  1166.48  102.773   0.0000   0.0000  315.271   14.257  ?   ?  0.000000 14.25675 
1 1 1  -21    2   17 o  142.127   11.667  237.008   37.678  237.008   37.678   0.0000   0.0000  142.127   11.667  ?   ?  0.000000 11.66677 
1 1 1  -21    2   18 o  168.049   11.786  331.855   45.115  331.855   45.115   0.0000   0.0000  168.049   11.786  ?   ?  0.000000 11.78560 
1 1 1  -21    2   19 o  116.807   8.3007  159.084   22.082  144.850   30.777  174.186   31.701  110.277   12.388  121.330   11.536 -11.05322 16.92797 
1 1 1  -21    2   20 o  185.658   8.5678  402.247   36.367  397.421   50.563  407.420   52.346  182.921   12.126  185.065   12.410 -2.144028 17.35104 
1 1 1  -21    2   21 o   89.951   13.588   99.032   27.146   0.0000   0.0000   99.032   27.146  ?   ?    89.951   13.588 0.000000 13.58770 
1 1 1  -21    2   22 o   85.688   7.4357   86.207   14.462   0.0000   0.0000   86.207   14.462  ?   ?    85.688   7.4357 0.000000 7.435708 
1 1 1  -21    2   23 o  121.397   7.6360  173.120   21.143   0.0000   0.0000  173.120   21.143  ?   ?   121.397   7.6360 0.000000 7.635965 
1 1 1  -21    2   24 o  107.543   7.4620  136.249   18.282   0.0000   0.0000  136.249   18.282  ?   ?   107.543   7.4620 0.000000 7.461961 
1 1 1  -21    2   25 o  120.591   7.5663  171.957   20.811   0.0000   0.0000  171.957   20.811  ?   ?   120.591   7.5663 0.000000 7.566306 
1 1 1  -21    2   26 o  160.724   7.7717  306.763   28.550   0.0000   0.0000  306.763   28.550  ?   ?   160.724   7.7717 0.000000 7.771688 
1 1 1  -21    2   28 o   54.655   16.176   41.668   21.695   0.0000   0.0000   41.668   21.695  ?   ?    54.655   16.176 0.000000 16.17633 
1 1 1  -21    2   29 o   65.188   16.351   60.857   24.389   0.0000   0.0000   60.857   24.389  ?   ?    65.188   16.351 0.000000 16.35092 
1 1 1  -21    2   30 o   77.291   8.0018   72.948   13.973   0.0000   0.0000   72.948   13.973  ?   ?    77.291   8.0018 0.000000 8.001753 
1 1 1  -21    2   31 o   43.517   9.5498   24.255   9.2648   0.0000   0.0000   24.255   9.2648  ?   ?    43.517   9.5498 0.000000 9.549799 
1 1 1  -21    3    1 o  518.127   13.251  3095.76  157.268  3023.02  222.590  3168.27  222.232  510.356   19.059  522.650   18.577 -12.29395 26.61505 
1 1 1  -21    3    2 o  175.045   10.831  353.924   43.250   0.0000   0.0000  353.924   43.250  ?   ?   175.045   10.831 0.000000 10.83105 
1 1 1  -21    3    3 o  315.383   13.554  1149.79   97.769   0.0000   0.0000  1149.79   97.769  ?   ?   315.383   13.554 0.000000 13.55436 
1 1 1  -21    3    4 o  246.995   12.120  704.945   68.416   0.0000   0.0000  704.945   68.416  ?   ?   246.995   12.120 0.000000 12.11996 
1 1 1  -21    3    5 o  444.884   16.891  2299.14  171.957   0.0000   0.0000  2299.14  171.957  ?   ?   444.884   16.891 0.000000 16.89134 
1 1 1  -21    3    6 o   99.592   11.047  115.706   24.797   0.0000   0.0000  115.706   24.797  ?   ?    99.592   11.047 0.000000 11.04661 
1 1 1  -21    3    7 o  189.579   11.276  416.064   48.784   0.0000   0.0000  416.064   48.784  ?   ?   189.579   11.276 0.000000 11.27597 
1 1 1  -21    3    9 o  284.328   9.2062  932.393   59.927  1004.83   85.097  861.122   84.408  294.386   12.639  272.240   13.568 22.14600 18.54240 
1 1 1  -21    3   10 o  152.285   7.7691  267.560   27.033  276.310   38.559  259.102   37.909  154.269   10.975  149.332   11.154 4.937271 15.64805 
1 1 1  -21    3   11 o  322.417   9.8874  1200.90   72.994  1250.58  103.516  1151.75  102.944  327.823   13.805  314.400   14.321 13.42331 19.89128 
1 1 1  -21    3   12 o  222.880   8.5550  573.357   43.630  600.061   62.253  547.577   61.166  227.272   11.991  216.989   12.347 10.28299 17.21152 
1 1 1  -21    3   13 o  281.208   9.3389  913.847   60.120  929.856   85.223  897.989   84.823  282.525   13.195  277.572   13.370 4.953033 18.78427 
1 1 1  -21    3   14 o  275.714   9.3046  879.091   58.727  887.007   83.104  871.195   83.000  275.737   13.185  273.224   13.291 2.512573 18.72184 
1 1 1  -21    3   15 o  298.835   9.6995  1034.21   66.360  1016.29   93.780  1052.18   93.914  294.636   13.924  299.904   13.696 -5.267853 19.53085 
1 1 1  -21    3   17 o  278.367   13.570  911.315   86.336  911.315   86.336   0.0000   0.0000  278.367   13.570  ?   ?  0.000000 13.57015 
1 1 1  -21    3   18 o  135.670   11.665  216.864   35.927  216.864   35.927   0.0000   0.0000  135.670   11.665  ?   ?  0.000000 11.66464 
1 1 1  -21    3   19 o  181.213   8.4699  382.219   35.089  414.666   49.265  348.813   49.988  187.576   11.512  171.414   12.814 16.16277 17.22569 
1 1 1  -21    3   20 o   49.377   14.621   29.864   17.721   0.0000   0.0000   29.864   17.721  ?   ?    49.377   14.621 0.000000 14.62105 
1 1 1  -21    3   21 o   38.141   11.378   17.512   10.700   23.168   14.692   11.126   15.613   43.734   13.395   35.658   13.658 8.076149 19.13038 
1 1 1  -21    3   22 o   52.662   10.081   33.809   11.727   0.0000   0.0000   33.809   11.727  ?   ?    52.662   10.081 0.000000 10.08075 
1 1 1  -21    3   23 o   77.744   8.3910   71.821   14.718   0.0000   0.0000   71.821   14.718  ?   ?    77.744   8.3910 0.000000 8.390963 
1 1 1  -21    3   24 o  205.527   8.3521  499.302   39.270   0.0000   0.0000  499.302   39.270  ?   ?   205.527   8.3521 0.000000 8.352067 
1 1 1  -21    3   25 o  153.196   7.7950  277.703   27.286   0.0000   0.0000  277.703   27.286  ?   ?   153.196   7.7950 0.000000 7.795020 
1 1 1  -21    3   26 o   91.894   7.8115  100.740   16.300   0.0000   0.0000  100.740   16.300  ?   ?    91.894   7.8115 0.000000 7.811459 
1 1 1  -21    3   27 o   57.534   9.2103   40.724   11.738   0.0000   0.0000   40.724   11.738  ?   ?    57.534   9.2103 0.000000 9.210316 
1 1 1  -21    3   28 o   59.517   16.191   49.554   22.674   0.0000   0.0000   49.554   22.674  ?   ?    59.517   16.191 0.000000 16.19150 
1 1 1  -21    3   29 o   41.934   15.969   21.609   21.262   0.0000   0.0000   21.609   21.262  ?   ?    41.934   15.969 0.000000 15.96853 
1 1 1  -21    3   30 o   68.391   17.582   70.042   27.716   0.0000   0.0000   70.042   27.716  ?   ?    68.391   17.582 0.000000 17.58172 
1 1 1  -21    4    1 o  205.637   7.9638  486.416   37.471  462.010   52.958  510.886   53.026  200.001   11.600  210.421   11.031 -10.41994 16.00799 
1 1 1  -21    4    2 o  267.905   12.500  828.929   76.558   0.0000   0.0000  828.929   76.558  ?   ?   267.905   12.500 0.000000 12.50006 
1 1 1  -21    4    3 o  227.191   11.715  596.221   60.811   0.0000   0.0000  596.221   60.811  ?   ?   227.191   11.715 0.000000 11.71547 
1 1 1  -21    4    4 o  195.705   11.126  442.595   49.712   0.0000   0.0000  442.595   49.712  ?   ?   195.705   11.126 0.000000 11.12631 
1 1 1  -21    4    5 o  241.983   12.068  677.049   66.733   0.0000   0.0000  677.049   66.733  ?   ?   241.983   12.068 0.000000 12.06789 
1 1 1  -21    4    6 o   59.254   13.068   42.144   17.274   0.0000   0.0000   42.144   17.274  ?   ?    59.254   13.068 0.000000 13.06836 
1 1 1  -21    4    7 o  161.980   10.949  303.982   40.417   0.0000   0.0000  303.982   40.417  ?   ?   161.980   10.949 0.000000 10.94876 
1 1 1  -21    4    8 o  228.227   11.936  603.522   62.230   0.0000   0.0000  603.522   62.230  ?   ?   228.227   11.936 0.000000 11.93565 
1 1 1  -21    4    9 o  309.991   9.6330  1108.84   68.372  1085.81   97.014  1131.57   96.375  305.657   13.882  312.159   13.499 -6.502625 19.36318 
1 1 1  -21    4   10 o  111.600   7.7870  144.021   19.797  136.243   28.160  151.623   27.837  107.946   11.559  114.078   10.772 -6.132668 15.80053 
1 1 1  -21    4   11 f   83.505   8.0293   81.023   15.181   81.354   21.506   80.694   21.433   83.072   11.610   82.726   11.622 0.3461761 16.42709 
1 1 1  -21    4   12 o  229.084   8.5988  605.735   45.078  619.353   64.218  592.507   63.291  230.851   12.178  225.754   12.276 5.097305 17.29128 
1 1 1  -21    4   13 o  371.427   10.797  1597.84   91.835  1701.98  130.413  1495.39  129.342  381.562   14.938  357.187   15.835 24.37592 21.76940 
1 1 1  -21    4   14 o  236.084   8.7773  644.236   47.421  629.358   67.370  658.846   66.762  232.280   12.700  237.805   12.288 -5.524796 17.67175 
1 1 1  -21    4   15 o  238.301   8.8405  656.865   48.212  693.044   68.518  621.388   67.850  243.764   12.301  230.590   12.887 13.17372 17.81518 
1 1 1  -21    4   16 o   83.419   8.6104   81.275   16.230   79.559   22.328   83.196   23.631   81.744   12.296   83.519   12.746 -1.774536 17.70968 
1 1 1  -21    4   17 o  152.144   11.776  271.771   40.754  271.771   40.754   0.0000   0.0000  152.144   11.776  ?   ?  0.000000 11.77614 
1 1 1  -21    4   18 o  157.638   11.843  292.776   42.486  292.776   42.486   0.0000   0.0000  157.638   11.843  ?   ?  0.000000 11.84325 
1 1 1  -21    4   20 o   92.819   8.8135  101.398   18.529   93.574   25.363  110.353   27.134   87.802   12.992   95.593   12.696 -7.791176 18.16533 
1 1 1  -21    4   21 o  102.651   8.3787  123.886   19.545  107.619   26.918  142.027   28.426   94.045   12.819  108.776   11.577 -14.73064 17.27315 
1 1 1  -21    4   22 o   64.053   7.4823   48.486   10.780   29.043   19.228   57.400   13.019   48.517   15.397   69.530   8.3336 -21.01320 17.50728 
1 1 1  -21    4   23 o   85.250   8.1327   86.065   15.701   0.0000   0.0000   86.065   15.701  ?   ?    85.250   8.1327 0.000000 8.132702 
1 1 1  -21    4   24 o   37.129   11.281   16.887   10.448   0.0000   0.0000   16.887   10.448  ?   ?    37.129   11.281 0.000000 11.28073 
1 1 1  -21    4   25 o  131.911   7.6878  205.977   23.147   0.0000   0.0000  205.977   23.147  ?   ?   131.911   7.6878 0.000000 7.687844 
1 1 1  -21    4   26 o   35.654   10.940   15.725   9.7942   0.0000   0.0000   15.725   9.7942  ?   ?    35.654   10.940 0.000000 10.93978 
1 1 1  -21    4   27 o   24.692   9.7000   4.7916   8.0286   0.0000   0.0000   4.7916   8.0286  ?   ?    24.692   9.7000 0.000000 9.699967 
1 1 1  -21    4   28 o   14.609   6.9283  -7.1293   6.2317   0.0000   0.0000  -7.1293   6.2317  ?   ?    14.609   6.9283 0.000000 6.928277 
1 1 1  -21    4   29 o   38.519   10.530   19.108   9.5621   0.0000   0.0000   19.108   9.5621  ?   ?    38.519   10.530 0.000000 10.52958 
1 1 1  -21    4   30 o   31.231   13.475   3.4470   17.575   0.0000   0.0000   3.4470   17.575  ?   ?    31.231   13.475 0.000000 13.47491 
1 1 1  -21    5    1 o  299.372   13.170  1035.27   90.164   0.0000   0.0000  1035.27   90.164  ?   ?   299.372   13.170 0.000000 13.16998 
1 1 1  -21    5    2 o  380.135   15.147  1672.65  131.733   0.0000   0.0000  1672.65  131.733  ?   ?   380.135   15.147 0.000000 15.14701 
1 1 1  -21    5    3 f  258.228   12.345  770.534   72.864   0.0000   0.0000  770.534   72.864  ?   ?   258.228   12.345 0.000000 12.34451 
1 1 1  -21    5    4 o  512.333   18.791  3056.54  220.326   0.0000   0.0000  3056.54  220.326  ?   ?   512.333   18.791 0.000000 18.79100 
1 1 1  -21    5    5 o  372.919   15.042  1612.89  128.326   0.0000   0.0000  1612.89  128.326  ?   ?   372.919   15.042 0.000000 15.04156 
1 1 1  -21    5    6 o  199.129   11.325  458.852   51.487   0.0000   0.0000  458.852   51.487  ?   ?   199.129   11.325 0.000000 11.32543 
1 1 1  -21    5    7 o  246.775   12.231  705.335   68.976   0.0000   0.0000  705.335   68.976  ?   ?   246.775   12.231 0.000000 12.23078 
1 1 1  -21    5    8 o  317.719   13.811  1172.12  100.355   0.0000   0.0000  1172.12  100.355  ?   ?   317.719   13.811 0.000000 13.81136 
1 1 1  -21    5    9 o  272.298   9.1052  855.253   56.757  877.025   80.984  834.237   79.568  274.886   12.887  268.056   12.987 6.829956 18.29592 
1 1 1  -21    5   10 o  322.741   9.8769  1202.88   72.990  1211.08  103.696  1194.82  102.756  322.617   14.055  320.451   14.022 2.166626 19.85298 
1 1 1  -21    5   11 o  345.769   10.283  1381.89   81.414  1476.78  115.689  1288.79  114.593  356.122   14.199  332.310   15.082 23.81192 20.71414 
1 1 1  -21    5   12 o  122.979   7.9280  174.905   22.232  173.464   30.930  176.446   31.977  121.934   11.190  122.930   11.480 -0.9964142 16.03109 
1 1 1  -21    5   13 o  278.940   9.3112  899.361   59.457  947.935   84.662  852.087   83.521  285.271   12.980  270.248   13.524 15.02322 18.74520 
1 1 1  -21    5   14 o  211.133   8.5237  515.229   41.171  521.807   59.005  508.988   57.474  211.561   12.218  208.987   12.047 2.574371 17.15884 
1 1 1  -21    5   15 o  110.051   8.1684  140.520   20.461  139.649   28.967  141.387   28.905  109.002   11.779  109.710   11.672 -0.7080383 16.58253 
1 1 1  -21    5   16 o  128.781   11.459  194.531   33.478  194.531   33.478   0.0000   0.0000  128.781   11.459  ?   ?  0.000000 11.45925 
1 1 1  -21    5   17 o  152.781   8.1729  270.820   28.521  272.365   40.821  269.348   39.865  152.236   11.789  151.455   11.569 0.7817078 16.51728 
1 1 1  -21    5   19 o  128.734   12.026  197.154   35.079  197.154   35.079   0.0000   0.0000  128.734   12.026  ?   ?  0.000000 12.02573 
1 1 1  -21    5   20 o   99.276   12.158  118.538   27.093  118.538   27.093   0.0000   0.0000   99.276   12.158  ?   ?  0.000000 12.15788 
1 1 1  -21    5   21 o  140.932   8.6351  233.332   27.764  184.978   37.926  289.173   40.756  123.156   13.663  155.532   11.512 -32.37672 17.86640 
1 1 1  -21    5   22 o   42.095   11.517   21.898   11.433   30.457   14.852   9.4487   17.911   49.294   12.971   35.983   14.375 13.31029 19.36178 
1 1 1  -21    5   23 o  219.577   8.5010  568.663   42.711   0.0000   0.0000  568.663   42.711  ?   ?   219.577   8.5010 0.000000 8.501029 
1 1 1  -21    5   24 o   89.600   8.2538   95.525   16.763   0.0000   0.0000   95.525   16.763  ?   ?    89.600   8.2538 0.000000 8.253759 
1 1 1  -21    5   25 o   83.265   8.2130   82.892   15.473   0.0000   0.0000   82.892   15.473  ?   ?    83.265   8.2130 0.000000 8.213001 
1 1 1  -21    5   26 o   38.655   10.517   18.792   9.5653   0.0000   0.0000   18.792   9.5653  ?   ?    38.655   10.517 0.000000 10.51684 
1 1 1  -21    5   27 o   55.473   9.0260   37.822   11.084   0.0000   0.0000   37.822   11.084  ?   ?    55.473   9.0260 0.000000 9.025970 
1 1 1  -21    5   28 o   66.398   8.5004   53.822   12.642   0.0000   0.0000   53.822   12.642  ?   ?    66.398   8.5004 0.000000 8.500401 
1 1 1  -21    5   29 o   57.556   9.0013   41.141   11.488   0.0000   0.0000   41.141   11.488  ?   ?    57.556   9.0013 0.000000 9.001340 
1 1 1  -21    5   30 o   30.973   10.732   11.365   9.2920   0.0000   0.0000   11.365   9.2920  ?   ?    30.973   10.732 0.000000 10.73218 
1 1 1  -21    6    1 o  353.306   14.414  1443.61  116.499   0.0000   0.0000  1443.61  116.499  ?   ?   353.306   14.414 0.000000 14.41408 
1 1 1  -21    6    2 o  374.741   14.996  1625.74  128.570   0.0000   0.0000  1625.74  128.570  ?   ?   374.741   14.996 0.000000 14.99638 
1 1 1  -21    6    3 o  371.844   14.974  1601.59  127.380   0.0000   0.0000  1601.59  127.380  ?   ?   371.844   14.974 0.000000 14.97374 
1 1 1  -21    6    4 o  319.723   13.732  1183.41  100.413   0.0000   0.0000  1183.41  100.413  ?   ?   319.723   13.732 0.000000 13.73185 
1 1 1  -21    6    5 o  246.368   12.175  702.298   68.548   0.0000   0.0000  702.298   68.548  ?   ?   246.368   12.175 0.000000 12.17470 
1 1 1  -21    6    6 o  222.414   11.765  572.606   59.772   0.0000   0.0000  572.606   59.772  ?   ?   222.414   11.765 0.000000 11.76475 
1 1 1  -21    6    7 o  172.560   11.030  345.004   43.406   0.0000   0.0000  345.004   43.406  ?   ?   172.560   11.030 0.000000 11.03042 
1 1 1  -21    6    8 o  245.257   12.247  697.356   68.638   0.0000   0.0000  697.356   68.638  ?   ?   245.257   12.247 0.000000 12.24675 
1 1 1  -21    6    9 o  246.508   12.340  705.018   69.515   0.0000   0.0000  705.018   69.515  ?   ?   246.508   12.340 0.000000 12.34042 
1 1 1  -21    6   10 o  171.486   8.0692  339.301   31.633  308.509   45.617  367.822   43.903  162.772   12.316  178.113   10.803 -15.34087 16.38291 
1 1 1  -21    6   11 o  241.715   8.7544  674.279   48.430  661.829   68.900  686.438   68.088  238.590   12.642  243.099   12.257 -4.508804 17.60853 
1 1 1  -21    6   12 o  214.072   8.4931  529.076   41.597  480.199   58.986  577.429   58.669  203.003   12.739  222.998   11.516 -19.99492 17.17245 
1 1 1  -21    6   13 o  201.776   8.4211  470.352   38.867  469.328   55.792  471.317   54.176  200.701   12.184  201.229   11.796 -0.5281982 16.95819 
1 1 1  -21    6   14 o   55.807   10.595   37.239   13.059   18.019   19.798   52.041   17.375   42.935   15.586   65.965   11.929 -23.02965 19.62672 
1 1 1  -21    6   15 o   38.937   14.459   13.922   17.195   13.922   17.195   0.0000   0.0000   38.937   14.459  ?   ?  0.000000 14.45925 
1 1 1  -21    6   16 o   84.788   8.5314   83.969   16.358  119.603   23.614   51.098   22.680  100.967   10.348   64.552   15.519 36.41517 18.65259 
1 1 1  -21    6   17 o  152.111   11.477  271.865   39.727   0.0000   0.0000  271.865   39.727  ?   ?   152.111   11.477 0.000000 11.47741 
1 1 1  -21    6   18 o  238.432   13.059  673.499   71.107  673.499   71.107   0.0000   0.0000  238.432   13.059  ?   ?  0.000000 13.05906 
1 1 1  -21    6   19 o   29.231   11.945   4.0876   12.684   4.0876   12.684   0.0000   0.0000   29.231   11.945  ?   ?  0.000000 11.94507 
1 1 1  -21    6   20 o   81.041   12.830   80.068   23.042   80.068   23.042   0.0000   0.0000   81.041   12.830  ?   ?  0.000000 12.82959 
1 1 1  -21    6   21 o   65.533   13.481   53.514   19.576   53.514   19.576   0.0000   0.0000   65.533   13.481  ?   ?  0.000000 13.48106 
1 1 1  -21    6   22 o  207.752   9.0400  509.373   42.951  435.796   59.927  587.088   61.589  188.401   13.975  220.474   12.234 -32.07272 18.57302 
1 1 1  -21    6   23 o  121.578   6.7551  172.984   18.753  195.076   37.403  165.566   21.674  125.664   13.179  118.432   8.0308 7.232643 15.43339 
1 1 1  -21    6   24 o   87.495   8.2868   91.207   16.423   0.0000   0.0000   91.207   16.423  ?   ?    87.495   8.2868 0.000000 8.286792 
1 1 1  -21    6   25 f   62.563   9.1142   47.607   12.688   0.0000   0.0000   47.607   12.688  ?   ?    62.563   9.1142 0.000000 9.114170 
1 1 1  -21    6   26 o   93.204   7.8124  103.567   16.539   0.0000   0.0000  103.567   16.539  ?   ?    93.204   7.8124 0.000000 7.812399 
1 1 1  -21    6   27 o   19.529   8.1807   1.1193   6.1553   0.0000   0.0000   1.1193   6.1553  ?   ?    19.529   8.1807 0.000000 8.180728 
1 1 1  -21    6   28 o   49.436   9.5542   30.666   10.436   0.0000   0.0000   30.666   10.436  ?   ?    49.436   9.5542 0.000000 9.554229 
1 1 1  -21    6   29 o   66.314   8.2466   53.716   12.267   0.0000   0.0000   53.716   12.267  ?   ?    66.314   8.2466 0.000000 8.246609 
1 1 1  -21    7    1 o  485.628   17.903  2738.63  198.967   0.0000   0.0000  2738.63  198.967  ?   ?   485.628   17.903 0.000000 17.90281 
1 1 1  -21    7    2 o  322.651   13.690  1204.11  101.033   0.0000   0.0000  1204.11  101.033  ?   ?   322.651   13.690 0.000000 13.69045 
1 1 1  -21    7    3 o   69.801   11.360   57.575   17.553   0.0000   0.0000   57.575   17.553  ?   ?    69.801   11.360 0.000000 11.35976 
1 1 1  -21    7    4 o   78.784   11.074   72.922   19.450   0.0000   0.0000   72.922   19.450  ?   ?    78.784   11.074 0.000000 11.07443 
1 1 1  -21    7    5 o  130.276   10.579  196.877   31.323   0.0000   0.0000  196.877   31.323  ?   ?   130.276   10.579 0.000000 10.57916 
1 1 1  -21    7    6 o  110.190   10.653  141.301   26.575   0.0000   0.0000  141.301   26.575  ?   ?   110.190   10.653 0.000000 10.65327 
1 1 1  -21    7    7 f  109.818   10.662  140.418   26.503   0.0000   0.0000  140.418   26.503  ?   ?   109.818   10.662 0.000000 10.66157 
1 1 1  -21    7    8 o  237.377   12.144  653.362   65.864   0.0000   0.0000  653.362   65.864  ?   ?   237.377   12.144 0.000000 12.14385 
1 1 1  -21    7    9 o  105.343   10.814  129.480   25.745   0.0000   0.0000  129.480   25.745  ?   ?   105.343   10.814 0.000000 10.81417 
1 1 1  -21    7   10 o   95.791   8.1135  106.396   17.649   96.459   26.609  114.202   23.584   90.271   13.253   98.889   10.567 -8.618530 16.94973 
1 1 1  -21    7   11 o   45.379   10.148   24.714   10.291   12.646   15.394   34.467   13.839   37.118   13.700   53.556   11.607 -16.43833 17.95582 
1 1 1  -21    7   12 o  324.737   10.010  1219.71   74.429  1186.05  105.822  1252.66  104.703  318.640   14.525  327.711   13.969 -9.071198 20.15222 
1 1 1  -21    7   13 o   95.210   8.1220  105.258   17.558   87.837   24.624  123.280   25.044   86.002   12.886  102.628   10.807 -16.62601 16.81770 
1 1 1  -21    7   14 o  127.245   12.009  189.808   34.616  189.808   34.616   0.0000   0.0000  127.245   12.009  ?   ?  0.000000 12.00892 
1 1 1  -21    7   15 o  110.732   8.4230  142.478   21.221  117.782   30.491  165.679   29.553   99.427   13.745  118.931   10.963 -19.50375 17.58119 
1 1 1  -21    7   16 o  185.236   8.3761  397.774   35.477  356.488   50.629  437.601   49.727  174.027   12.780  193.447   11.262 -19.41930 17.03388 
1 1 1  -21    7   17 o  139.704   8.1430  226.825   25.966  224.920   37.124  228.649   36.332  138.067   11.843  139.335   11.476 -1.267426 16.49148 
1 1 1  -21    7   18 o   61.469   9.7183   45.113   13.240   49.787   18.912   40.620   18.541   63.705   13.376   57.327   14.186 6.377975 19.49812 
1 1 1  -21    7   19 o   43.071   13.874   21.819   15.569   21.819   15.569   0.0000   0.0000   43.071   13.874  ?   ?  0.000000 13.87438 
1 1 1  -21    7   20 o   67.437   13.596   56.401   20.293   56.401   20.293   0.0000   0.0000   67.437   13.596  ?   ?  0.000000 13.59641 
1 1 1  -21    7   21 o   95.877   12.362  111.844   26.540  111.844   26.540   0.0000   0.0000   95.877   12.362  ?   ?  0.000000 12.36244 
1 1 1  -21    7   22 f   82.106   16.106   86.531   29.232   86.531   29.232   0.0000   0.0000   82.106   16.106  ?   ?  0.000000 16.10637 
1 1 1  -21    7   23 o   60.187   8.2658   43.402   11.104   44.371   25.067   43.165   12.385   57.953   17.445   59.668   9.3623 -1.714184 19.79835 
1 1 1  -21    7   24 o   61.179   11.120   46.539   15.021   0.0000   0.0000   46.539   15.021  ?   ?    61.179   11.120 0.000000 11.11950 
1 1 1  -21    7   25 o  106.760   7.8344  135.420   19.041   0.0000   0.0000  135.420   19.041  ?   ?   106.760   7.8344 0.000000 7.834385 
1 1 1  -21    7   26 o  100.797   7.6769  120.903   17.606   0.0000   0.0000  120.903   17.606  ?   ?   100.797   7.6769 0.000000 7.676909 
1 1 1  -21    7   27 o   68.640   8.1497   56.981   12.574   0.0000   0.0000   56.981   12.574  ?   ?    68.640   8.1497 0.000000 8.149731 
1 1 1  -21    7   28 o   49.576   9.5508   30.842   10.461   0.0000   0.0000   30.842   10.461  ?   ?    49.576   9.5508 0.000000 9.550816 
1 1 1  -21    7   29 o   57.295   8.8399   40.580   11.238   0.0000   0.0000   40.580   11.238  ?   ?    57.295   8.8399 0.000000 8.839888 
1 1 1  -21    8    1 o  166.839   10.692  321.758   40.677   0.0000   0.0000  321.758   40.677  ?   ?   166.839   10.692 0.000000 10.69174 
1 1 1  -21    8    2 o  297.569   13.087  1024.07   89.057   0.0000   0.0000  1024.07   89.057  ?   ?   297.569   13.087 0.000000 13.08712 
1 1 1  -21    8    3 o  102.875   10.774  123.252   25.033   0.0000   0.0000  123.252   25.033  ?   ?   102.875   10.774 0.000000 10.77410 
1 1 1  -21    8    4 o  270.335   12.579  845.839   77.741   0.0000   0.0000  845.839   77.741  ?   ?   270.335   12.579 0.000000 12.57888 
1 1 1  -21    8    5 o  260.456   12.417  785.534   73.927   0.0000   0.0000  785.534   73.927  ?   ?   260.456   12.417 0.000000 12.41723 
1 1 1  -21    8    6 o  109.809   10.643  140.358   26.456   0.0000   0.0000  140.358   26.456  ?   ?   109.809   10.643 0.000000 10.64273 
1 1 1  -21    8    7 o  136.530   10.710  216.401   33.252   0.0000   0.0000  216.401   33.252  ?   ?   136.530   10.710 0.000000 10.70972 
1 1 1  -21    8    8 o  185.501   11.285  399.006   47.761   0.0000   0.0000  399.006   47.761  ?   ?   185.501   11.285 0.000000 11.28471 
1 1 1  -21    8    9 o  189.555   11.382  416.820   49.232   0.0000   0.0000  416.820   49.232  ?   ?   189.555   11.382 0.000000 11.38205 
1 1 1  -21    8   10 o  211.955   8.4329  518.343   40.893  571.711   58.846  468.502   56.868  221.982   11.604  200.706   12.421 21.27565 16.99780 
1 1 1  -21    8   11 o  304.147   9.6773  1069.01   67.388  1105.24   95.927  1033.70   94.687  308.046   13.618  297.788   13.909 10.25818 19.46517 
1 1 1  -21    8   12 o  120.256   7.8254  167.312   21.456  155.733   30.980  177.986   29.744  115.286   11.893  123.585   10.601 -8.299606 15.93161 
1 1 1  -21    8   13 o  197.337   12.032  453.860   54.174  453.860   54.174   0.0000   0.0000  197.337   12.032  ?   ?  0.000000 12.03241 
1 1 1  -21    8   14 o   53.813   13.504   35.131   16.630   0.0000   0.0000   35.131   16.630  ?   ?    53.813   13.504 0.000000 13.50389 
1 1 1  -21    8   15 o   66.966   9.3952   52.928   14.027   55.952   21.661   50.744   18.408   67.806   14.381   64.811   12.844 2.995659 19.28178 
1 1 1  -21    8   16 o  266.066   9.3801  822.673   57.123  763.575   81.496  879.752   80.092  254.167   14.041  273.554   12.807 -19.38692 19.00477 
1 1 1  -21    8   17 o  132.527   8.2900  204.471   25.060  158.231   35.498  250.410   35.382  114.896   13.750  146.019   10.643 -31.12257 17.38778 
1 1 1  -21    8   18 f   74.158   9.1527   65.035   15.230   64.557   21.221   65.542   21.871   72.740   13.213   73.208   13.530 -0.4680939 18.91134 
1 1 1  -21    8   19 o   91.365   8.7357   98.262   18.074   90.500   25.273  106.387   25.858   86.211   13.208   93.947   12.302 -7.735558 18.04959 
1 1 1  -21    8   20 o   66.719   13.449   55.253   19.858   55.253   19.858   0.0000   0.0000   66.719   13.449  ?   ?  0.000000 13.44852 
1 1 1  -21    8   21 f   39.502   16.219   9.3236   23.523   9.3236   23.523   0.0000   0.0000   39.502   16.219  ?   ?  0.000000 16.21858 
1 1 1  -21    8   23 o   59.240   17.437   46.698   25.266   46.698   25.266   0.0000   0.0000   59.240   17.437  ?   ?  0.000000 17.43701 
1 1 1  -21    8   24 o  164.482   7.9887  320.190   30.033   0.0000   0.0000  320.190   30.033  ?   ?   164.482   7.9887 0.000000 7.988750 
1 1 1  -21    8   25 o  104.693   7.7266  130.112   18.414   0.0000   0.0000  130.112   18.414  ?   ?   104.693   7.7266 0.000000 7.726642 
1 1 1  -21    8   26 o   47.337   10.010   28.040   10.523   0.0000   0.0000   28.040   10.523  ?   ?    47.337   10.010 0.000000 10.01049 
1 1 1  -21    8   27 f   79.223   8.1407   75.739   14.574   0.0000   0.0000   75.739   14.574  ?   ?    79.223   8.1407 0.000000 8.140700 
1 1 1  -21    8   28 o   67.810   8.4881   56.137   12.907   0.0000   0.0000   56.137   12.907  ?   ?    67.810   8.4881 0.000000 8.488050 
1 1 1  -21    9    1 o  225.193   11.552  585.973   59.436   0.0000   0.0000  585.973   59.436  ?   ?   225.193   11.552 0.000000 11.55174 
1 1 1  -21    9    2 o  404.186   15.678  1895.72  144.993   0.0000   0.0000  1895.72  144.993  ?   ?   404.186   15.678 0.000000 15.67803 
1 1 1  -21    9    3 o  227.917   11.654  600.781   60.690   0.0000   0.0000  600.781   60.690  ?   ?   227.917   11.654 0.000000 11.65434 
1 1 1  -21    9    4 o   37.288   12.772   14.700   13.148   0.0000   0.0000   14.700   13.148  ?   ?    37.288   12.772 0.000000 12.77233 
1 1 1  -21    9    5 o  162.751   10.868  306.883   40.315   0.0000   0.0000  306.883   40.315  ?   ?   162.751   10.868 0.000000 10.86766 
1 1 1  -21    9    6 o  132.644   10.682  204.278   32.207   0.0000   0.0000  204.278   32.207  ?   ?   132.644   10.682 0.000000 10.68199 
1 1 1  -21    9    7 o  123.063   10.584  176.036   29.570   0.0000   0.0000  176.036   29.570  ?   ?   123.063   10.584 0.000000 10.58432 
1 1 1  -21    9    8 o  103.227   10.728  124.331   25.017   0.0000   0.0000  124.331   25.017  ?   ?   103.227   10.728 0.000000 10.72812 
1 1 1  -21    9    9 o  342.720   14.503  1367.92  113.692   0.0000   0.0000  1367.92  113.692  ?   ?   342.720   14.503 0.000000 14.50349 
1 1 1  -21    9   10 o  447.071   12.136  2317.38  124.270  2429.25  176.479  2207.35  175.020  455.304   16.938  433.579   17.645 21.72543 24.45883 
1 1 1  -21    9   11 o  120.431   7.9792  167.816   21.905  143.046   32.463  188.522   29.681  110.213   13.105  127.308   10.257 -17.09497 16.64138 
1 1 1  -21    9   12 o  203.520   12.115  482.425   56.269  482.425   56.269   0.0000   0.0000  203.520   12.115  ?   ?  0.000000 12.11527 
1 1 1  -21    9   13 o  224.946   12.498  590.564   64.196  590.564   64.196   0.0000   0.0000  224.946   12.498  ?   ?  0.000000 12.49802 
1 1 1  -21    9   14 o   69.399   12.161   57.674   18.642   0.0000   0.0000   57.674   18.642  ?   ?    69.399   12.161 0.000000 12.16069 
1 1 1  -21    9   15 o  250.514   12.852  736.713   73.559   0.0000   0.0000  736.713   73.559  ?   ?   250.514   12.852 0.000000 12.85168 
1 1 1  -21    9   16 o  208.332   8.6350  504.101   41.151  496.111   59.303  511.522   57.148  205.128   12.673  208.598   12.001 -3.469833 17.45381 
1 1 1  -21    9   17 o   86.959   8.3166   88.565   16.377   92.197   24.002   85.400   22.403   87.683   12.277   84.444   11.902 3.238548 17.09930 
1 1 1  -21    9   18 o   52.925   10.677   34.007   12.507   26.110   17.250   42.758   18.159   46.653   14.553   58.777   13.727 -12.12373 20.00540 
1 1 1  -21    9   19 f   42.368   11.197   21.986   11.037   16.230   15.434   28.010   15.790   38.918   13.805   47.687   13.713 -8.768925 19.45854 
1 1 1  -21    9   20 o   25.953   10.772   2.4082   10.529 -33.4410   19.880   16.385   12.413   23.569   11.474   37.603   12.407 -14.03334 16.89973 
1 1 1  -21    9   21 o  121.197   13.715  180.694   37.436  180.694   37.436   0.0000   0.0000  121.197   13.715  ?   ?  0.000000 13.71487 
1 1 1  -21    9   22 o   39.812   15.726   13.551   21.206   13.551   21.206   0.0000   0.0000   39.812   15.726  ?   ?  0.000000 15.72616 
1 1 1  -21    9   23 o  108.249   15.328  150.055   36.976  150.055   36.976   0.0000   0.0000  108.249   15.328  ?   ?  0.000000 15.32843 
1 1 1  -21    9   24 o   55.736   10.244   38.409   12.606   27.482   24.736   42.243   14.652   47.750   17.408   58.055   11.416 -10.30534 20.81758 
1 1 1  -21    9   25 o   41.002   10.504   21.120   9.9168   0.0000   0.0000   21.120   9.9168  ?   ?    41.002   10.504 0.000000 10.50424 
1 1 1  -21    9   26 o   55.585   9.1884   38.011   11.300   0.0000   0.0000   38.011   11.300  ?   ?    55.585   9.1884 0.000000 9.188359 
1 1 1  -21    9   27 o   65.916   8.4155   52.850   12.427   0.0000   0.0000   52.850   12.427  ?   ?    65.916   8.4155 0.000000 8.415495 
1 1 1  -21    9   28 o   57.363   8.5286   40.352   10.875   0.0000   0.0000   40.352   10.875  ?   ?    57.363   8.5286 0.000000 8.528625 
1 1 1  -21   10    1 o  633.053   22.250  4699.64  322.402   0.0000   0.0000  4699.64  322.402  ?   ?   633.053   22.250 0.000000 22.25025 
1 1 1  -21   10    2 o  103.958   10.727  125.845   25.198   0.0000   0.0000  125.845   25.198  ?   ?   103.958   10.727 0.000000 10.72704 
1 1 1  -21   10    3 o  394.919   15.489  1811.89  139.955   0.0000   0.0000  1811.89  139.955  ?   ?   394.919   15.489 0.000000 15.48905 
1 1 1  -21   10    4 o   87.497   11.019   89.683   21.613   0.0000   0.0000   89.683   21.613  ?   ?    87.497   11.019 0.000000 11.01891 
1 1 1  -21   10    5 o  276.354   12.681  885.104   80.126   0.0000   0.0000  885.104   80.126  ?   ?   276.354   12.681 0.000000 12.68137 
1 1 1  -21   10    6 o  174.483   10.993  352.825   43.747   0.0000   0.0000  352.825   43.747  ?   ?   174.483   10.993 0.000000 10.99272 
1 1 1  -21   10    7 o  305.421   13.491  1083.34   94.224   0.0000   0.0000  1083.34   94.224  ?   ?   305.421   13.491 0.000000 13.49076 
1 1 1  -21   10    8 o  377.862   15.288  1664.29  132.154   0.0000   0.0000  1664.29  132.154  ?   ?   377.862   15.288 0.000000 15.28781 
1 1 1  -21   10    9 o  288.206   13.199  965.722   86.971   0.0000   0.0000  965.722   86.971  ?   ?   288.206   13.199 0.000000 13.19861 
1 1 1  -21   10   10 o  292.784   9.4601  990.339   63.412  959.231   90.520  1020.32   88.859  286.875   13.805  296.122   13.122 -9.247314 19.04646 
1 1 1  -21   10   11 o  353.431   10.482  1446.09   84.833  1562.28  121.140  1334.27  118.837  365.744   14.477  337.545   15.398 28.19913 21.13468 
1 1 1  -21   10   12 o  235.965   12.765  649.497   68.791  649.497   68.791   0.0000   0.0000  235.965   12.765  ?   ?  0.000000 12.76454 
1 1 1  -21   10   13 o  253.179   9.0136  741.898   52.231  745.084   74.611  738.836   73.143  252.437   12.936  251.452   12.730 0.9852600 18.14933 
1 1 1  -21   10   14 o  426.199   17.054  2158.49  166.286   0.0000   0.0000  2158.49  166.286  ?   ?   426.199   17.054 0.000000 17.05383 
1 1 1  -21   10   15 o  171.859   8.3169  342.672   32.669  341.947   47.299  343.334   45.177  170.510   12.181  171.062   11.589 -0.5520325 16.81278 
1 1 1  -21   10   16 o  135.377   11.279  216.013   34.685   0.0000   0.0000  216.013   34.685  ?   ?   135.377   11.279 0.000000 11.27867 
1 1 1  -21   10   17 o  172.954   8.4860  348.619   33.543  342.031   48.051  354.881   46.847  169.716   12.437  173.153   11.874 -3.436920 17.19461 
1 1 1  -21   10   18 o   83.160   8.7861   81.534   16.497   79.405   23.229   83.700   23.433   80.769   12.985   83.065   12.709 -2.295891 18.16981 
1 1 1  -21   10   19 o   85.562   9.3150   86.794   17.977   72.777   27.297   97.529   23.888   75.823   16.196   89.874   11.886 -14.05180 20.08936 
1 1 1  -21   10   20 o  161.926   8.8057  308.500   32.564  328.122   48.307  292.156   44.088  164.629   12.903  155.572   12.466 9.056747 17.94121 
1 1 1  -21   10   21 o   59.761   12.100   44.390   16.007   28.710   26.887   53.000   19.923   49.924   18.157   64.781   13.836 -14.85723 22.82803 
1 1 1  -21   10   22 o  126.106   14.391  199.242   40.858  199.242   40.858   0.0000   0.0000  126.106   14.391  ?   ?  0.000000 14.39054 
1 1 1  -21   10   23 o   36.474   15.444   5.3675   22.313   5.3675   22.313   0.0000   0.0000   36.474   15.444  ?   ?  0.000000 15.44355 
1 1 1  -21   10   24 o   51.765   10.695   33.443   12.271   25.638   26.187   35.639   13.891   47.204   17.779   53.109   11.723 -5.905613 21.29654 
1 1 1  -21   10   25 o   79.966   10.351   78.529   18.530   0.0000   0.0000   78.529   18.530  ?   ?    79.966   10.351 0.000000 10.35097 
1 1 1  -21   10   26 o   29.465   10.339   9.7219   8.6387   0.0000   0.0000   9.7219   8.6387  ?   ?    29.465   10.339 0.000000 10.33902 
1 1 1  -21   10   27 o   28.703   9.8728   9.4507   7.8580   0.0000   0.0000   9.4507   7.8580  ?   ?    28.703   9.8728 0.000000 9.872821 
1 1 1  -21   10   28 o   30.374   9.8027   11.145   7.7696   0.0000   0.0000   11.145   7.7696  ?   ?    30.374   9.8027 0.000000 9.802701 
1 1 1  -21   11    1 o  220.074   11.449  560.047   57.564   0.0000   0.0000  560.047   57.564  ?   ?   220.074   11.449 0.000000 11.44933 
1 1 1  -21   11    2 o  292.514   12.920  990.847   86.424   0.0000   0.0000  990.847   86.424  ?   ?   292.514   12.920 0.000000 12.91988 
1 1 1  -21   11    3 o  292.543   12.946  991.499   86.605   0.0000   0.0000  991.499   86.605  ?   ?   292.543   12.946 0.000000 12.94585 
1 1 1  -21   11    4 o  167.403   10.945  324.697   41.772   0.0000   0.0000  324.697   41.772  ?   ?   167.403   10.945 0.000000 10.94487 
1 1 1  -21   11    5 o  411.503   15.997  1972.79  150.624   0.0000   0.0000  1972.79  150.624  ?   ?   411.503   15.997 0.000000 15.99747 
1 1 1  -21   11    6 o  231.014   11.783  618.443   62.194   0.0000   0.0000  618.443   62.194  ?   ?   231.014   11.783 0.000000 11.78276 
1 1 1  -21   11    7 o   72.928   12.161   63.147   19.615   0.0000   0.0000   63.147   19.615  ?   ?    72.928   12.161 0.000000 12.16071 
1 1 1  -21   11    8 o   73.078   12.602   63.585   20.350   0.0000   0.0000   63.585   20.350  ?   ?    73.078   12.602 0.000000 12.60210 
1 1 1  -21   11    9 o  255.563   12.448  758.961   72.709   0.0000   0.0000  758.961   72.709  ?   ?   255.563   12.448 0.000000 12.44794 
1 1 1  -21   11   10 o  235.928   8.6585  642.699   46.750  621.427   67.027  662.852   65.239  231.013   12.705  238.822   11.954 -7.808517 17.44495 
1 1 1  -21   11   11 o  216.212   12.310  544.565   60.761  544.565   60.761   0.0000   0.0000  216.212   12.310  ?   ?  0.000000 12.30962 
1 1 1  -21   11   12 o  327.857   10.090  1245.72   75.747  1314.06  108.311  1180.29  105.973  334.990   14.136  317.220   14.612 17.76962 20.33030 
1 1 1  -21   11   13 o  279.628   13.233  915.973   84.584   0.0000   0.0000  915.973   84.584  ?   ?   279.628   13.233 0.000000 13.23254 
1 1 1  -21   11   14 o  149.673   8.0172  259.696   27.408  230.132   39.690  286.644   37.894  139.719   12.524  156.624   10.617 -16.90530 16.41861 
1 1 1  -21   11   15 o   80.479   8.4936   75.888   15.434   56.277   22.310   93.887   21.374   67.681   14.793   89.105   10.676 -21.42471 18.24333 
1 1 1  -21   11   16 o  141.656   8.3393  233.762   26.961  215.182   38.871  250.987   37.427  134.439   12.766  145.850   11.282 -11.41145 17.03625 
1 1 1  -21   11   17 o  142.899   8.3514  238.333   27.239  210.824   39.227  263.948   37.853  132.643   13.070  149.395   11.133 -16.75229 17.16863 
1 1 1  -21   11   18 o  118.067   8.6747  163.594   23.315  141.533   34.647  181.854   31.520  107.575   14.411  123.566   11.251 -15.99093 18.28291 
1 1 1  -21   11   19 o  156.573   8.6330  287.753   30.867  291.825   45.295  284.223   42.177  155.520   12.818  153.915   12.049 1.604980 17.59257 
1 1 1  -21   11   20 o   73.520   10.945   65.567   17.885   75.361   28.732   59.372   22.852   76.403   16.857   68.377   14.993 8.026039 22.55988 
1 1 1  -21   11   21 o   56.604   12.087   40.003   15.207   39.780   24.288   40.147   19.503   55.501   17.262   55.915   14.933 -0.4139023 22.82495 
1 1 1  -21   11   22 o  136.258   9.0413  220.946   28.082  233.007   41.655  210.897   38.021  136.988   13.437  130.701   12.856 6.287430 18.59633 
1 1 1  -21   11   23 f  119.371   14.709  181.294   39.400  181.294   39.400   0.0000   0.0000  119.371   14.709  ?   ?  0.000000 14.70858 
1 1 1  -21   11   24 o   89.089   16.761  105.658   32.975  105.658   32.975   0.0000   0.0000   89.089   16.761  ?   ?  0.000000 16.76090 
1 1 1  -21   11   25 o   53.836   11.665   36.915   13.980   0.0000   0.0000   36.915   13.980  ?   ?    53.836   11.665 0.000000 11.66491 
1 1 1  -21   11   26 o   21.515   9.4212  -1.1379   8.8594   0.0000   0.0000  -1.1379   8.8594  ?   ?    21.515   9.4212 0.000000 9.421151 
1 1 1  -21   11   27 o   48.914   9.2841   29.785   10.030   0.0000   0.0000   29.785   10.030  ?   ?    48.914   9.2841 0.000000 9.284077 
1 1 1  -21   12    1 o  152.088   7.4614  266.507   25.935  263.282   37.712  269.402   35.724  150.707   10.991  152.564   10.274 -1.856918 15.04541 
1 1 1  -21   12    2 o  330.168   13.782  1264.14  104.088   0.0000   0.0000  1264.14  104.088  ?   ?   330.168   13.782 0.000000 13.78233 
1 1 1  -21   12    3 o  414.217   15.998  1997.20  151.624   0.0000   0.0000  1997.20  151.624  ?   ?   414.217   15.998 0.000000 15.99775 
1 1 1  -21   12    4 o   90.813   11.067   96.573   22.565   0.0000   0.0000   96.573   22.565  ?   ?    90.813   11.067 0.000000 11.06747 
1 1 1  -21   12    5 o  241.492   11.954  675.797   65.972   0.0000   0.0000  675.797   65.972  ?   ?   241.492   11.954 0.000000 11.95393 
1 1 1  -21   12    6 o  217.012   11.604  545.896   57.516   0.0000   0.0000  545.896   57.516  ?   ?   217.012   11.604 0.000000 11.60357 
1 1 1  -21   12    7 o  169.779   11.081  334.500   42.893   0.0000   0.0000  334.500   42.893  ?   ?   169.779   11.081 0.000000 11.08098 
1 1 1  -21   12    8 o  121.148   10.749  170.933   29.543   0.0000   0.0000  170.933   29.543  ?   ?   121.148   10.749 0.000000 10.74908 
1 1 1  -21   12    9 o  131.282   7.7890  199.177   23.336  242.869   34.425  162.027   31.743  144.578   10.457  117.657   11.934 26.92047 15.86714 
1 1 1  -21   12   10 o   92.657   12.318  101.333   25.517  101.333   25.517   0.0000   0.0000   92.657   12.318  ?   ?  0.000000 12.31766 
1 1 1  -21   12   11 o  313.158   9.8364  1135.54   70.528  1086.93  101.148  1181.53   98.391  304.562   14.529  318.024   13.527 -13.46198 19.85100 
1 1 1  -21   12   12 o  255.021   12.648  760.081   73.713   0.0000   0.0000  760.081   73.713  ?   ?   255.021   12.648 0.000000 12.64803 
1 1 1  -21   12   13 o  177.451   8.2382  364.767   33.421  383.140   48.900  348.662   45.784  180.872   11.859  172.576   11.641 8.296432 16.61734 
1 1 1  -21   12   14 o  125.876   7.9927  184.041   22.945  166.704   33.280  199.747   31.677  118.654   12.419  130.503   10.682 -11.84837 16.38053 
1 1 1  -21   12   15 o   34.296   11.510   13.024   10.673   12.042   13.759   14.507   16.913   35.342   12.968   38.871   14.357 -3.528923 19.34663 
1 1 1  -21   12   16 o  101.271   8.6419  120.136   19.871  105.789   28.471  133.762   27.748   93.459   13.695  106.027   11.605 -12.56827 17.95084 
1 1 1  -21   12   17 o  112.738   8.4912  148.914   21.784  158.207   31.333  140.220   30.306  114.991   12.066  108.037   12.465 6.954330 17.34807 
1 1 1  -21   12   18 o  173.597   8.6634  353.123   34.368  359.504   50.669  347.685   46.773  172.922   12.874  170.538   12.041 2.383652 17.62767 
1 1 1  -21   12   19 o   98.419   9.1190  114.682   20.340  141.124   30.538   93.598   27.270  107.806   12.594   86.865   14.183 20.94066 18.96740 
1 1 1  -21   12   20 o   29.518   11.620   6.5369   11.543   3.1990   19.299   8.3958   14.402   33.912   14.361   32.930   12.975 0.9818420 19.35410 
1 1 1  -21   12   21 o  131.202   9.0437  204.454   27.035  235.776   41.587  181.530   35.578  138.246   13.285  121.370   12.989 16.87576 18.57980 
1 1 1  -21   12   22 o   32.198   12.224   9.7285   12.437   2.0151   22.641   13.061   14.883   35.443   15.293   35.917   13.430 -0.4735031 20.35286 
1 1 1  -21   12   23 o   79.037   10.716   76.511   18.917  101.091   30.157   60.564   24.290   88.277   15.465   67.684   15.923 20.59344 22.19711 
1 1 1  -21   12   24 o   72.377   17.893   72.160   29.518   72.160   29.518   0.0000   0.0000   72.377   17.893  ?   ?  0.000000 17.89299 
1 1 1  -21   12   25 o   68.887   10.754   59.138   16.427   0.0000   0.0000   59.138   16.427  ?   ?    68.887   10.754 0.000000 10.75354 
1 1 1  -21   12   26 o   53.339   11.494   36.447   13.640   0.0000   0.0000   36.447   13.640  ?   ?    53.339   11.494 0.000000 11.49401 
1 1 1  -21   13    1 o  287.465   9.0578  952.247   59.616  1005.87   85.628  901.800   83.051  294.710   12.704  278.945   13.024 15.76563 18.19364 
1 1 1  -21   13    2 o   93.164   7.4885  100.433   15.859  119.231   23.688   85.163   21.349  101.172   10.360   85.187   11.204 15.98544 15.25914 
1 1 1  -21   13    3 o  166.747   7.6523  320.441   29.173  332.360   42.346  309.675   40.249  169.350   10.967  163.471   10.801 5.878601 15.39222 
1 1 1  -21   13    4 o  228.224   8.2952  600.255   43.328  679.360   62.770  528.261   59.882  242.269   11.333  213.376   12.294 28.89272 16.72087 
1 1 1  -21   13    5 o  207.371   8.1588  495.717   38.710  488.029   56.127  502.691   53.458  205.080   11.991  208.301   11.237 -3.221313 16.43298 
1 1 1  -21   13    6 o  123.045   7.7463  174.912   21.739  162.428   30.944  187.079   30.548  117.964   11.592  126.850   10.602 -8.886879 15.70923 
1 1 1  -21   13    7 o  186.662   7.9450  401.888   33.920  439.414   49.017  367.406   46.987  194.649   11.030  177.820   11.590 16.82950 15.99945 
1 1 1  -21   13    8 o  305.399   9.5703  1077.62   66.920  1067.59   96.058  1087.07   93.283  302.654   13.882  305.598   13.347 -2.943970 19.25774 
1 1 1  -21   13    9 o   94.224   11.760  104.451   24.851  104.451   24.851   0.0000   0.0000   94.224   11.760  ?   ?  0.000000 11.76038 
1 1 1  -21   13   10 o  287.384   9.4050  955.394   61.878  929.027   89.084  979.976   86.014  281.893   13.827  289.873   12.977 -7.979431 18.96296 
1 1 1  -21   13   11 o  151.537   11.088  267.936   38.252   0.0000   0.0000  267.936   38.252  ?   ?   151.537   11.088 0.000000 11.08801 
1 1 1  -21   13   12 o  157.685   8.0766  287.965   29.098  310.950   42.782  268.178   39.694  163.028   11.521  151.342   11.528 11.68553 16.29829 
1 1 1  -21   13   13 o  163.844   8.0925  311.255   30.302  338.752   44.763  287.997   41.169  169.960   11.557  156.656   11.545 13.30449 16.33563 
1 1 1  -21   13   14 o   17.230   7.9800  -6.2688   7.4739  -2.6883   8.7927 -15.5926   14.189   20.995   9.2820   22.421   10.580 -1.425856 14.07420 
1 1 1  -21   13   15 o  120.249   8.1708  168.586   22.390  161.165   32.450  175.329   30.934  116.306   12.360  121.756   11.208 -5.450745 16.68490 
1 1 1  -21   13   16 o   48.275   11.238   28.501   12.204   26.218   16.780   31.066   17.780   46.629   14.321   50.295   14.578 -3.666229 20.43616 
1 1 1  -21   13   17 o  113.642   8.9482  151.846   23.124  167.033   35.586  140.747   30.422  117.440   13.461  108.097   12.507 9.343391 18.37439 
1 1 1  -21   13   18 o  102.396   9.2515  123.997   21.483  155.036   33.451  102.210   28.026  112.928   13.168   91.141   13.849 21.78696 19.11003 
1 1 1  -21   13   19 o   70.788   10.110   60.381   15.941   51.384   24.221   67.255   21.173   63.082   16.547   73.701   13.007 -10.61933 21.04722 
1 1 1  -21   13   20 o   40.091   12.341   19.598   12.452   22.008   19.726   18.002   16.055   43.918   15.604   39.997   14.090 3.921242 21.02424 
1 1 1  -21   13   21 o  114.046   12.299  159.703   31.646   0.0000   0.0000  159.703   31.646  ?   ?   114.046   12.299 0.000000 12.29863 
1 1 1  -21   13   22 o   97.728   9.5907  114.835   21.210  113.114   33.496  115.988   27.404   93.150   16.278   96.598   12.681 -3.447914 20.63462 
1 1 1  -21   13   23 o   58.559   10.987   42.693   14.207  -2.0914   25.516   62.816   17.104   35.682   15.792   71.413   10.783 -35.73051 19.12223 
1 1 1  -21   13   24 o   82.738   10.112   83.824   18.782   82.341   29.186   84.872   24.539   77.886   16.838   81.242   13.660 -3.355942 21.68193 
1 1 1  -21   13   25 o   53.661   8.6860   35.244   10.320   43.628   26.280   33.716   11.222   55.835   18.029   52.048   9.7633 3.786175 20.50300 
1 1 1  -21   14    1 o  416.117   11.320  2000.36  107.881  1962.87  153.945  2036.54  151.226  410.440   16.394  418.325   15.798 -7.884521 22.76706 
1 1 1  -21   14    2 o  192.391   7.8772  426.489   34.669  412.687   50.112  439.160   48.013  188.662   11.643  194.793   10.794 -6.131653 15.87710 
1 1 1  -21   14    3 o  135.034   7.5106  210.348   23.158  216.613   33.786  204.798   31.805  136.566   10.882  132.822   10.531 3.743790 15.14352 
1 1 1  -21   14    4 o  172.012   7.7533  341.105   30.495  379.801   44.907  307.992   41.541  181.042   10.870  162.908   11.191 18.13411 15.60161 
1 1 1  -21   14    5 o  127.801   7.5002  188.548   21.877  168.482   32.165  205.824   29.844  120.119   11.834  133.220   9.8414 -13.10160 15.39162 
1 1 1  -21   14    6 o  153.563   7.6663  272.090   26.903  284.266   39.704  261.754   36.580  156.408   11.146  150.138   10.698 6.270386 15.44964 
1 1 1  -21   14    7 f  129.553   7.6508  193.898   22.621  212.866   33.386  177.799   30.757  135.249   10.859  123.510   10.977 11.73888 15.44075 
1 1 1  -21   14    8 o  223.165   12.287  579.476   62.615  579.476   62.615   0.0000   0.0000  223.165   12.287  ?   ?  0.000000 12.28663 
1 1 1  -21   14    9 o  315.620   9.7967  1152.83   70.798  1140.98  101.786  1163.93   98.539  312.335   14.253  315.728   13.646 -3.393219 19.73280 
1 1 1  -21   14   10 o  102.155   11.363  122.604   26.160   0.0000   0.0000  122.604   26.160  ?   ?   102.155   11.363 0.000000 11.36266 
1 1 1  -21   14   11 o   37.855   11.123   16.947   10.289   21.655   14.105   11.593   15.042   42.943   13.119   36.061   13.498 6.881962 18.82299 
1 1 1  -21   14   12 o  184.780   8.2272  395.690   34.763  395.642   50.658  395.734   47.791  183.609   12.103  183.874   11.394 -0.2641449 16.62212 
1 1 1  -21   14   13 o  128.095   8.1112  190.761   23.696  182.046   34.997  198.140   32.201  123.930   12.488  129.830   10.920 -5.900284 16.58949 
1 1 1  -21   14   14 o   92.966   8.6651  101.247   18.254   79.328   27.613  118.261   24.328   80.221   15.577   99.981   10.785 -19.75998 18.94601 
1 1 1  -21   14   15 f  122.096   8.1908  173.995   22.793  153.370   32.680  193.532   31.807  113.111   12.830  127.925   10.951 -14.81416 16.86794 
1 1 1  -21   14   16 o   49.398   12.315   30.070   13.896   51.971   22.508   16.581   17.665   64.337   15.455   40.316   14.709 24.02061 21.33568 
1 1 1  -21   14   17 o  124.744   8.8462  182.948   25.133  211.448   39.526  163.604   32.564  132.201   13.219  116.534   12.379 15.66728 18.11033 
1 1 1  -21   14   18 o   70.073   10.457   59.270   16.285   41.501   26.748   69.737   20.529   57.224   18.160   75.460   12.290 -18.23602 21.92731 
1 1 1  -21   14   19 o   44.947   12.166   25.154   12.839  -1.2660   19.991   43.705   16.751   32.601   14.216   59.113   12.737 -26.51248 19.08751 
1 1 1  -21   14   20 o  143.889   11.947  251.778   39.052   0.0000   0.0000  251.778   39.052  ?   ?   143.889   11.947 0.000000 11.94664 
1 1 1  -21   14   21 o   79.831   10.234   77.318   18.300   88.794   29.617   70.231   23.274   82.502   16.238   74.218   14.196 8.283844 21.56848 
1 1 1  -21   14   22 o   54.494   12.848   37.849   15.787   41.202   26.033   35.900   19.853   55.752   17.939   52.493   15.458 3.258873 23.68076 
1 1 1  -21   14   23 o   35.824   12.548   14.710   12.721   12.734   22.737   15.611   15.347   39.630   16.068   37.591   13.711 2.038387 21.12252 
1 1 1  -21   14   24 o   45.361   12.850   26.581   13.968   24.660   24.766   27.477   16.914   45.750   17.277   46.001   14.420 -0.2510490 22.50432 
1 1 1  -21   14   25 o   23.415   9.2524   4.0790   7.3429 -26.9136   21.737   8.0713   7.8015   25.886   12.454   27.415   9.8054 -1.529184 15.85088 
1 1 1  -21   15    1 o  136.243   7.5557  214.118   23.506  185.979   34.301  239.033   32.277  126.300   11.991  143.672   9.8597 -17.37227 15.52385 
1 1 1  -21   15    2 o  111.045   7.7878  142.544   19.699  111.773   28.618  170.252   27.157   97.394   13.154  121.128   9.8655 -23.73395 16.44234 
1 1 1  -21   15    3 o  199.691   8.0148  459.655   36.616  445.632   52.933  472.523   50.704  195.964   11.838  201.977   10.992 -6.013794 16.15441 
1 1 1  -21   15    4 o  131.242   7.6035  198.848   22.778  190.887   33.091  206.018   31.402  128.003   11.396  133.196   10.366 -5.192352 15.40499 
1 1 1  -21   15    5 o  144.926   7.6541  242.417   25.340  219.445   37.409  261.893   34.445  137.154   12.019  150.288   10.056 -13.13463 15.67100 
1 1 1  -21   15    6 o  168.042   7.7758  325.832   29.873  320.447   43.991  330.440   40.696  165.963   11.636  168.758   10.572 -2.794571 15.72178 
1 1 1  -21   15    7 o  194.102   11.751  438.169   52.042  438.169   52.042   0.0000   0.0000  194.102   11.751  ?   ?  0.000000 11.75069 
1 1 1  -21   15    8 f  157.931   7.7114  288.092   27.834  278.419   40.769  296.538   38.095  154.504   11.595  159.729   10.461 -5.224869 15.61658 
1 1 1  -21   15    9 o  214.179   11.508  534.217   56.298   0.0000   0.0000  534.217   56.298  ?   ?   214.179   11.508 0.000000 11.50840 
1 1 1  -21   15   10 o   55.958   9.4414   37.220   11.681   23.528   18.288   46.655   15.181   45.646   15.060   62.488   10.999 -16.84173 18.64895 
1 1 1  -21   15   11 o  255.111   9.0204  754.856   52.671  674.742   76.330  827.679   72.773  239.198   13.981  265.976   11.966 -26.77776 18.40239 
1 1 1  -21   15   12 o   98.094   8.0381  112.105   17.917  104.221   26.608  118.646   24.236   93.406   12.759  100.329   10.703 -6.922836 16.65358 
1 1 1  -21   15   13 o  146.439   8.1045  249.367   27.101  222.808   40.002  271.901   36.846  136.884   12.900  152.167   10.629 -15.28296 16.71486 
1 1 1  -21   15   14 o  203.470   8.4703  482.111   39.423  499.275   58.158  467.519   53.622  205.236   12.419  198.892   11.814 6.343719 17.14066 
1 1 1  -21   15   15 o   43.333   11.554   22.950   11.687  -6.2491   21.094   35.883   14.039   32.045   14.260   54.147   11.655 -22.10118 18.41754 
1 1 1  -21   15   16 o  113.494   8.5186  151.181   22.002  180.274   34.535  131.305   28.545  122.437   12.478  104.455   12.147 17.98151 17.41414 
1 1 1  -21   15   17 o   66.538   10.254   53.369   15.139   31.930   27.478   62.713   18.141   52.270   18.431   71.863   11.391 -19.59290 21.66729 
1 1 1  -21   15   18 o   30.936   11.655   8.8022   11.255   16.694   23.157   6.3613   12.879   42.668   16.556   30.548   12.194 12.11934 20.56252 
1 1 1  -21   15   19 o   57.155   11.427   40.449   14.449   30.701   24.598   45.584   17.853   50.291   17.460   60.100   13.309 -9.809750 21.95395 
1 1 1  -21   15   20 o   97.707   9.1119  113.947   20.174   89.954   31.627  130.406   26.196   82.618   17.256  103.568   11.212 -20.94972 20.57885 
1 1 1  -21   15   21 o   18.465   8.6108  -7.8675   8.9361  -4.1187   14.826 -10.0066   11.199   26.773   11.932   20.529   9.5951 6.244047 15.31155 
1 1 1  -21   15   22 o   39.284   12.971   18.687   13.567   10.621   23.502   22.719   16.614   39.264   16.176   42.991   14.360 -3.726974 21.62986 
1 1 1  -21   15   23 o   83.836   10.395   86.251   19.551   97.733   31.348   78.941   25.012   85.303   16.628   77.808   14.557 7.494743 22.10025 
1 1 1  -21   15   24 o   72.997   11.211   66.675   18.162  107.381   29.492   41.805   23.052   90.530   14.715   55.216   16.753 35.31431 22.29776 
1 1 1  -21   15   25 o   82.204   18.401   95.302   33.810   95.302   33.810   0.0000   0.0000   82.204   18.401  ?   ?  0.000000 18.40094 
1 1 1  -21   16    1 o  480.956   12.545  2678.82  138.203  2724.70  197.275  2634.61  193.671  482.537   17.865  474.498   17.836 8.039154 25.24434 
1 1 1  -21   16    2 o  455.734   12.094  2404.57  126.243  2386.70  180.275  2421.77  176.845  451.617   17.446  455.174   16.978 -3.557312 24.34311 
1 1 1  -21   16    3 o  280.876   9.0529  910.212   58.215  937.987   84.091  884.649   80.672  284.174   12.942  276.003   12.785 8.170227 18.19206 
1 1 1  -21   16    4 o  364.323   10.523  1534.79   87.796  1417.05  125.894  1646.27  122.499  348.140   15.816  375.982   14.238 -27.84210 21.28047 
1 1 1  -21   16    5 o  108.444   7.7960  136.103   19.252  140.853   27.659  131.640   26.813  109.792   11.143  106.095   11.193 3.697594 15.79397 
1 1 1  -21   16    6 o  111.937   11.348  146.547   28.717  146.547   28.717   0.0000   0.0000  111.937   11.348  ?   ?  0.000000 11.34762 
1 1 1  -21   16    7 o  139.502   7.7167  224.934   24.582  219.242   35.606  230.118   33.979  137.036   11.438  140.589   10.621 -3.552933 15.60941 
1 1 1  -21   16    8 o  217.850   11.541  552.678   57.430   0.0000   0.0000  552.678   57.430  ?   ?   217.850   11.541 0.000000 11.54076 
1 1 1  -21   16    9 o   84.211   7.8664   82.549   15.010   85.122   22.377   80.445   20.239   84.729   11.844   82.524   10.970 2.205223 16.14331 
1 1 1  -21   16   10 o  100.502   7.7510  117.352   17.720  147.008   27.076   95.135   23.436  111.940   10.681   89.600   11.688 22.34027 15.83305 
1 1 1  -21   16   11 o   18.778   8.3793  -2.9635   7.3343   10.917   12.435 -10.3684   9.0823   33.732   12.336   17.865   8.4401 15.86687 14.94678 
1 1 1  -21   16   12 o  147.310   7.8727  252.070   26.490  261.318   39.377  244.424   35.802  148.852   11.632  144.177   10.913 4.674988 15.94987 
1 1 1  -21   16   13 o  132.956   8.0141  205.849   24.313  195.679   36.674  213.824   32.475  128.128   12.651  134.738   10.599 -6.610077 16.50400 
1 1 1  -21   16   14 o  115.452   8.1524  155.751   21.438  165.549   32.900  148.521   28.262  117.626   12.387  111.793   11.177 5.832909 16.68409 
1 1 1  -21   16   15 o   45.960   11.706   25.970   12.366   58.669   21.041   8.7167   15.284   68.847   13.812   34.041   13.380 34.80632 19.23047 
1 1 1  -21   16   16 o  153.859   8.4692  277.481   29.757  342.851   46.281  231.415   38.852  169.248   12.006  138.730   12.345 30.51770 17.22077 
1 1 1  -21   16   17 o   40.758   11.575   20.383   11.320   6.1148   20.558   26.591   13.560   36.224   15.045   46.253   12.496 -10.02877 19.55745 
1 1 1  -21   16   18 o  110.705   11.276  147.995   28.217   0.0000   0.0000  147.995   28.217  ?   ?   110.705   11.276 0.000000 11.27588 
1 1 1  -21   16   19 o   78.387   9.8180   74.037   17.257   74.491   30.375   73.821   20.970   74.807   17.943   77.270   12.246 -2.462296 21.72393 
1 1 1  -21   16   20 o   79.391   9.4031   75.786   16.782   84.168   27.507   70.816   21.180   80.820   15.409   75.302   12.722 5.518250 19.98213 
1 1 1  -21   16   21 o   79.910   9.4249   77.005   16.934   97.410   27.928   65.143   21.294   87.361   14.450   71.619   13.464 15.74216 19.75054 
1 1 1  -21   16   22 o   22.907   9.9328  -0.5656   9.6455   10.056   21.728  -3.1725   10.764   37.873   15.573   22.825   10.170 15.04757 18.59961 
1 1 1  -21   16   23 o   86.032   9.6858   90.172   18.771  127.810   31.722   69.890   23.286   99.427   14.331   73.062   14.415 26.36470 20.32623 
1 1 1  -21   16   24 o   92.903   16.923  117.178   34.714  117.178   34.714   0.0000   0.0000   92.903   16.923  ?   ?  0.000000 16.92278 
1 1 1  -21   17    1 o  177.273   7.6863  362.281   31.162  383.289   45.871  344.276   42.465  181.805   11.058  172.316   10.804 9.489334 15.46037 
1 1 1  -21   17    2 o  142.582   7.5244  234.581   24.507  238.036   36.194  231.657   33.303  143.074   11.123  141.268   10.356 1.805984 15.19697 
1 1 1  -21   17    3 o  268.548   8.8296  832.226   54.284  920.281   78.704  752.326   74.970  281.562   12.222  254.337   12.900 27.22545 17.77100 
1 1 1  -21   17    4 o  196.300   7.9799  444.544   35.835  477.983   51.967  414.229   49.481  202.937   11.214  188.816   11.486 14.12039 16.05235 
1 1 1  -21   17    5 o  167.573   11.431  326.803   43.648  326.803   43.648   0.0000   0.0000  167.573   11.431  ?   ?  0.000000 11.43056 
1 1 1  -21   17    6 o  107.344   10.913  134.840   26.483   0.0000   0.0000  134.840   26.483  ?   ?   107.344   10.913 0.000000 10.91347 
1 1 1  -21   17    7 o  282.983   12.888  935.066   83.388   0.0000   0.0000  935.066   83.388  ?   ?   282.983   12.888 0.000000 12.88795 
1 1 1  -21   17    8 o   56.377   9.2907   37.728   11.589   38.614   16.899   36.941   15.924   56.378   13.293   55.181   12.832 1.196857 18.47614 
1 1 1  -21   17    9 o  107.248   10.974  135.220   26.601   0.0000   0.0000  135.220   26.601  ?   ?   107.248   10.974 0.000000 10.97407 
1 1 1  -21   17   10 o  131.319   7.8054  200.137   23.391  170.524   34.643  224.952   31.712  119.888   12.803  138.708   10.041 -18.81934 16.27061 
1 1 1  -21   17   11 o   55.008   9.8655   36.273   11.984   12.137   18.873   52.577   15.512   38.699   14.966   66.334   10.554 -27.63422 18.31282 
1 1 1  -21   17   12 o   46.755   10.170   26.499   10.589   28.069   16.301   25.353   13.929   48.058   13.967   45.659   12.796 2.398548 18.94280 
1 1 1  -21   17   13 o   63.882   9.9251   48.818   14.063   51.697   24.903   47.470   17.041   64.075   16.764   62.329   12.363 1.745556 20.82958 
1 1 1  -21   17   14 o   34.091   11.007   13.401   9.7952   1.6964   19.106   17.574   11.408   33.472   14.236   38.428   11.810 -4.956020 18.49714 
1 1 1  -21   17   15 o   90.736   8.4492   96.946   17.373   91.454   27.590  100.554   22.363   85.951   14.519   91.655   10.854 -5.704369 18.12768 
1 1 1  -21   17   16 o   86.671   8.7466   88.914   17.141   77.204   28.370   95.647   21.511   77.736   16.435   89.239   10.730 -11.50278 19.62732 
1 1 1  -21   17   17 o  122.071   8.3979  175.610   23.358  206.774   37.106  155.158   30.061  130.388   12.570  113.227   11.752 17.16036 17.20756 
1 1 1  -21   17   18 o   58.869   10.114   42.258   13.158   21.728   24.380   50.695   15.630   45.427   17.145   64.290   11.000 -18.86278 20.37070 
1 1 1  -21   17   19 o   99.515   8.9710  118.006   20.246  125.460   34.396  114.054   25.045   99.021   15.674   96.649   11.531 2.372849 19.45830 
1 1 1  -21   17   20 o  123.209   8.6933  180.412   24.396  153.986   38.047  198.864   31.793  109.620   15.578  128.096   10.931 -18.47608 19.03083 
1 1 1  -21   17   21 o   53.996   11.036   36.469   13.199   40.184   23.376   34.729   15.993   54.920   16.910   51.907   13.362 3.012562 21.55168 
1 1 1  -21   17   22 o  100.709   9.2615  122.398   21.143  193.303   35.794   84.404   26.202  124.140   12.759   80.418   14.757 43.72163 19.50779 
1 1 1  -21   17   23 o   39.204   16.469   9.6538   25.055   9.6538   25.055   0.0000   0.0000   39.204   16.469  ?   ?  0.000000 16.46907 
1 1 1  -21   18    1 o  109.591   7.3473  138.810   18.352  132.896   27.474  143.576   24.661  106.586   11.422  111.118   9.7810 -4.531845 15.03753 
1 1 1  -21   18    2 o   27.608   9.7526   7.6600   7.6959  -7.4761   12.471   16.970   9.7805   23.457   10.654   37.845   10.763 -14.38820 15.14486 
1 1 1  -21   18    3 o  150.887   7.4627  262.729   25.734  289.901   38.043  239.810   34.940  158.001   10.564  143.616   10.689 14.38583 15.02843 
1 1 1  -21   18    4 o  124.340   11.209  180.525   31.609  180.525   31.609   0.0000   0.0000  124.340   11.209  ?   ?  0.000000 11.20947 
1 1 1  -21   18    5 o   88.799   7.7061   91.555   15.532   75.804   24.082  102.774   20.324   79.559   13.698   93.814   9.5849 -14.25525 16.71835 
1 1 1  -21   18    6 o  104.106   10.307  126.772   24.276   0.0000   0.0000  126.772   24.276  ?   ?   104.106   10.307 0.000000 10.30703 
1 1 1  -21   18    7 o  197.533   8.1192  451.404   36.688  417.788   53.616  481.002   50.311  188.839   12.455  203.196   10.840 -14.35678 16.51133 
1 1 1  -21   18    8 o  147.039   7.7651  250.455   26.082  248.860   37.980  251.879   35.880  145.670   11.465  146.758   10.739 -1.088089 15.70945 
1 1 1  -21   18    9 o  291.880   9.4319  990.528   63.028  989.172   91.462  991.755   86.977  289.343   13.829  290.159   13.110 -0.8166199 19.05524 
1 1 1  -21   18   10 f   36.785   11.423   15.814   10.641   15.145   14.686   16.553   15.440   38.078   13.470   39.450   13.824 -1.371338 19.30159 
1 1 1  -21   18   11 o   75.621   8.7293   67.328   14.855   76.587   21.376   58.678   20.660   79.838   12.055   69.284   13.493 10.55396 18.09335 
1 1 1  -21   18   12 o  126.183   8.3466  185.975   24.008  221.333   37.237  160.820   31.408  136.397   12.032  116.138   11.968 20.25810 16.97083 
1 1 1  -21   18   13 o   33.205   11.956   11.202   11.622   9.5172   20.872   11.959   13.991   38.343   15.449   35.252   13.052 3.090530 20.22390 
1 1 1  -21   18   14 o  152.636   8.2159  272.499   28.642  270.989   43.073  273.696   38.349  150.197   12.627  151.732   11.102 -1.535919 16.81312 
1 1 1  -21   18   15 o  118.924   8.1337  165.982   22.041  185.957   34.302  151.935   28.765  124.163   12.209  112.538   11.303 11.62468 16.63764 
1 1 1  -21   18   16 o  157.715   8.3457  292.347   30.067  296.652   46.447  289.242   39.447  156.106   13.100  155.382   11.148 0.7243347 17.20130 
1 1 1  -21   18   17 o   71.511   9.2621   61.328   14.828   60.560   25.491   61.721   18.229   68.188   16.489   70.885   11.620 -2.696671 20.17238 
1 1 1  -21   18   18 f   22.904   9.6081   1.3680   8.5093   6.4962   22.153   0.4804   9.2163   37.113   15.531   23.164   9.8710 13.94882 18.40271 
1 1 1  -21   18   19 o   27.210   10.896   4.9195   10.314   42.019   23.535  -3.9000   11.475   56.562   16.875   23.409   10.461 33.15349 19.85412 
1 1 1  -21   18   20 o  103.353   8.7469  127.507   20.530  142.237   33.963  119.026   25.771  105.842   14.368   98.347   11.657 7.495590 18.50214 
1 1 1  -21   18   21 o   93.072   8.9157  104.133   18.791  107.150   31.334  102.439   23.481   90.320   15.703   90.934   11.522 -0.6141434 19.47707 
1 1 1  -21   18   22 o   68.377   17.926   65.190   28.437   65.190   28.437   0.0000   0.0000   68.377   17.926  ?   ?  0.000000 17.92572 
1 1 1  -21   18   23 o   61.430   18.407   53.072   27.956   53.072   27.956   0.0000   0.0000   61.430   18.407  ?   ?  0.000000 18.40690 
1 1 1  -21   19    2 o  178.873   7.6858  369.201   31.442  366.468   46.253  371.548   42.872  177.496   11.428  178.930   10.498 -1.433533 15.51783 
1 1 1  -21   19    3 o  160.802   11.274  301.178   41.295  301.178   41.295   0.0000   0.0000  160.802   11.274  ?   ?  0.000000 11.27377 
1 1 1  -21   19    4 o  158.013   7.6228  288.461   27.531  314.330   40.910  267.048   37.220  164.300   10.924  151.412   10.794 12.88820 15.35685 
1 1 1  -21   19    5 o   44.959   11.668   24.378   12.129   0.0000   0.0000   24.378   12.129  ?   ?    44.959   11.668 0.000000 11.66848 
1 1 1  -21   19    6 o  141.286   7.5838  231.032   24.473  258.430   36.715  209.125   32.830  148.732   10.843  133.724   10.801 15.00758 15.30457 
1 1 1  -21   19    7 o   53.130   9.0152   33.586   10.588   29.262   17.461   36.100   13.315   49.358   14.487   54.738   10.993 -5.379799 18.18595 
1 1 1  -21   19    8 o  172.379   7.8912  344.536   31.101  335.444   46.122  352.118   42.117  168.825   11.995  173.465   10.643 -4.639923 16.03592 
1 1 1  -21   19    9 o  152.273   7.9412  269.337   27.625  275.641   40.102  263.644   38.109  152.949   11.522  149.683   11.187 3.266068 16.05945 
1 1 1  -21   19   10 o   19.613   8.8879  -4.8087   8.6183 -11.6773   11.423   4.2682   13.131   20.438   9.5967   29.806   12.164 -9.368073 15.49361 
1 1 1  -21   19   11 o   46.854   12.000   26.900   12.945   23.915   22.092   28.460   15.975   46.744   16.523   48.226   13.769 -1.481956 21.50793 
1 1 1  -21   19   12 o   72.864   9.6825   63.200   15.773   67.612   25.948   60.614   19.865   73.406   15.882   70.410   12.777 2.995949 20.38388 
1 1 1  -21   19   13 o  116.542   8.4026  159.292   22.298  139.895   35.003  172.541   28.928  106.712   14.698  120.540   10.576 -13.82774 18.10755 
1 1 1  -21   19   14 o  109.044   8.4176  139.853   20.879  118.909   32.480  154.605   27.258   97.843   14.955  113.878   10.562 -16.03500 18.30815 
1 1 1  -21   19   15 o   94.808   8.8172  106.422   18.944  131.052   29.291   88.711   24.838  103.698   12.578   84.808   13.205 18.88966 18.23697 
1 1 1  -21   19   16 o  137.182   8.3526  221.769   26.143  210.428   39.992  230.230   34.546  130.769   13.536  138.433   10.975 -7.664032 17.42661 
1 1 1  -21   19   17 f  105.750   8.7924  132.765   21.122  121.533   33.088  140.490   27.441   97.892   15.240  107.634   11.289 -9.741585 18.96583 
1 1 1  -21   19   18 o   24.160   10.338   0.3200   10.182   5.9471   20.915  -1.4280   11.657   36.029   15.085   24.828   10.841 11.20032 18.57645 
1 1 1  -21   19   19 o   57.241   11.188   40.780   14.154   25.848   27.078   46.394   16.603   47.897   18.071   60.683   12.356 -12.78693 21.89097 
1 1 1  -21   19   20 f   91.135   9.2650  100.105   19.088  100.910   34.141   99.738   23.022   86.213   17.862   89.852   11.436 -3.639885 21.20921 
1 1 1  -21   19   22 o   32.166   13.909   1.5038   18.809   1.5038   18.809   0.0000   0.0000   32.166   13.909  ?   ?  0.000000 13.90935 
1 1 1  -21   20    1 o  108.600   11.253  138.103   27.610  138.103   27.610   0.0000   0.0000  108.600   11.253  ?   ?  0.000000 11.25298 
1 1 1  -21   20    2 o   91.830   11.562   99.352   23.802   99.352   23.802   0.0000   0.0000   91.830   11.562  ?   ?  0.000000 11.56206 
1 1 1  -21   20    3 o  122.880   7.3345  174.635   20.567  177.857   30.827  172.050   27.610  123.329   11.020  121.497   10.001 1.831779 14.88159 
1 1 1  -21   20    4 o   22.472   9.3680   1.2178   8.0133   0.0000   0.0000   1.2178   8.0133  ?   ?    22.472   9.3680 0.000000 9.367996 
1 1 1  -21   20    5 o  103.196   7.5833  123.595   17.815  137.390   27.254  113.304   23.540  108.094   11.159   98.182   10.628 9.912216 15.40987 
1 1 1  -21   20    6 o  105.950   7.3954  130.272   17.849  165.860   27.121  103.079   23.707  119.049   10.031   93.353   11.308 25.69595 15.11602 
1 1 1  -21   20    7 o   66.465   8.0646   51.879   12.037   42.526   18.609   58.606   15.783   58.873   13.995   70.266   10.087 -11.39231 17.25140 
1 1 1  -21   20    8 o  113.120   8.0220  149.023   20.668  116.076   29.434  181.066   29.027   98.296   13.412  124.149   10.292 -25.85355 16.90522 
1 1 1  -21   20    9 o  130.123   7.8630  197.074   23.346  191.666   33.712  202.056   32.361  127.156   11.696  130.867   10.885 -3.710472 15.97770 
1 1 1  -21   20   10 o  132.127   8.1579  203.673   24.589  171.488   36.797  229.641   33.052  119.267   13.708  139.584   10.404 -20.31688 17.20876 
1 1 1  -21   20   11 o  132.739   8.1756  205.869   24.758  211.053   38.463  202.202   32.350  132.617   12.811  130.590   10.906 2.026733 16.82406 
1 1 1  -21   20   12 o  122.248   8.5179  175.288   23.722  177.911   37.517  173.541   30.620  121.006   13.769  120.647   11.199 0.3598175 17.74821 
1 1 1  -21   20   13 o   28.511   11.225   5.8871   10.772 -40.1934   21.124   22.083   12.523   23.419   11.491   42.453   12.214 -19.03390 16.76950 
1 1 1  -21   20   14 o   57.497   13.481   41.526   17.458   0.0000   0.0000   41.526   17.458  ?   ?    57.497   13.481 0.000000 13.48068 
1 1 1  -21   20   15 o  159.947   8.3857  301.163   30.640  284.207   46.829  313.856   40.517  152.185   13.565  161.787   10.990 -9.601547 17.45788 
1 1 1  -21   20   16 o   94.472   8.6241  105.932   18.472  104.632   28.874  106.833   24.033   91.301   14.261   93.699   11.425 -2.398712 18.27318 
1 1 1  -21   20   17 o   48.699   12.233   29.838   13.637   30.052   23.606   29.731   16.708   49.531   17.108   48.434   14.159 1.096878 22.20734 
1 1 1  -21   20   18 o   59.489   11.363   44.008   14.931   64.593   25.626   33.428   18.372   70.019   16.275   50.937   14.835 19.08265 22.02158 
1 1 1  -21   20   19 o  101.901   9.2203  124.741   21.306  130.872   35.401  121.258   26.679  100.125   15.958   98.923   12.010 1.202370 19.97291 
1 1 1  -21   20   21 f   26.117   12.012  -9.6145   16.518  -9.6145   16.518   0.0000   0.0000   26.117   12.012  ?   ?  0.000000 12.01234 
1 1 1  -21   21    1 o  154.801   11.136  279.495   39.254  279.495   39.254   0.0000   0.0000  154.801   11.136  ?   ?  0.000000 11.13595 
1 1 1  -21   21    2 o  211.813   11.956  523.916   57.820  523.916   57.820   0.0000   0.0000  211.813   11.956  ?   ?  0.000000 11.95630 
1 1 1  -21   21    4 o  179.628   11.569  377.900   47.387  377.900   47.387   0.0000   0.0000  179.628   11.569  ?   ?  0.000000 11.56925 
1 1 1  -21   21    5 o   87.630   7.5036   89.385   14.929   77.626   22.817   98.188   19.741   80.401   12.808   91.459   9.5562 -11.05807 15.98052 
1 1 1  -21   21    6 o   99.643   7.6102  115.529   17.252  125.264   26.611  108.471   22.659  102.843   11.483   95.886   10.479 6.957008 15.54554 
1 1 1  -21   21    7 o   40.286   10.889   19.632   10.294   17.706   15.137   21.288   14.041   40.090   13.705   42.420   13.113 -2.329494 18.96821 
1 1 1  -21   21    8 f  157.932   7.8537  290.061   28.345  269.272   42.093  307.310   38.341  150.583   12.301  161.711   10.398 -11.12759 16.10644 
1 1 1  -21   21    9 o  209.403   8.3612  510.969   40.057  572.939   60.040  461.256   53.775  219.913   11.954  197.259   11.948 22.65411 16.90122 
1 1 1  -21   21   10 o   60.675   10.489   44.435   14.062   75.161   21.981   23.147   18.296   78.631   12.621   44.791   15.070 33.84017 19.65720 
1 1 1  -21   21   11 o  131.730   8.2478  203.150   24.782  171.904   38.232  225.794   32.545  118.623   14.350  138.094   10.356 -19.47049 17.69687 
1 1 1  -21   21   12 o   90.442   8.9077   96.753   18.229  119.123   28.978   82.103   23.450   98.799   13.118   81.839   12.928 16.95965 18.41804 
1 1 1  -21   21   13 f   95.692   11.520  110.691   24.763   0.0000   0.0000  110.691   24.763  ?   ?    95.692   11.520 0.000000 11.51960 
1 1 1  -21   21   14 o  163.023   8.4801  312.950   31.583  300.779   49.025  321.585   41.294  156.441   13.812  163.754   11.065 -7.312744 17.69740 
1 1 1  -21   21   15 o   37.694   12.425   16.739   12.450  -4.9790   19.671   31.253   16.081   30.871   13.753   49.697   13.683 -18.82542 19.40001 
1 1 1  -21   21   16 o   36.974   12.170   16.127   11.946 -14.0934   18.223   38.903   15.820   26.568   12.358   55.554   12.700 -28.98579 17.71993 
1 1 1  -21   21   17 o  108.900   8.9229  141.313   22.081  122.909   35.276  153.169   28.313   97.304   16.397  112.241   11.151 -14.93702 19.82911 
1 1 1  -21   21   18 o   77.962   10.005   73.936   17.469   66.474   29.031   78.172   21.872   69.744   18.027   78.992   12.493 -9.247833 21.93308 
1 1 1  -21   21   19 o   57.682   13.554   43.108   17.618   0.0000   0.0000   43.108   17.618  ?   ?    57.682   13.554 0.000000 13.55433 
1 1 1  -21   21   20 o   50.439   17.983   32.603   26.219   32.603   26.219   0.0000   0.0000   50.439   17.983  ?   ?  0.000000 17.98282 
1 1 1  -21   22    1 o  269.176   8.7882  839.062   54.157  864.598   79.565  817.018   73.924  271.701   12.810  264.353   12.232 7.347992 17.71192 
1 1 1  -21   22    3 o  116.541   11.260  159.896   29.707  159.896   29.707   0.0000   0.0000  116.541   11.260  ?   ?  0.000000 11.25956 
1 1 1  -21   22    4 o   42.665   13.301   21.381   14.412   21.381   14.412   0.0000   0.0000   42.665   13.301  ?   ?  0.000000 13.30127 
1 1 1  -21   22    5 o   42.774   13.191   21.644   14.219   21.644   14.219   0.0000   0.0000   42.774   13.191  ?   ?  0.000000 13.19141 
1 1 1  -21   22    6 o   47.969   13.882   27.958   16.133   27.958   16.133   0.0000   0.0000   47.969   13.882  ?   ?  0.000000 13.88178 
1 1 1  -21   22    7 o   86.210   7.9531   86.991   15.541   79.491   23.420   92.892   20.773   80.961   13.063   88.472   10.443 -7.510841 16.72442 
1 1 1  -21   22    8 o   68.925   9.5323   56.531   14.659   89.561   25.688   40.582   17.851   85.763   13.512   57.216   13.775 28.54632 19.29636 
1 1 1  -21   22    9 o  115.382   7.8769  155.567   20.710  189.722   32.899  133.149   26.653  126.183   11.500  105.664   11.172 20.51871 16.03314 
1 1 1  -21   22   10 o   90.413   8.2879   96.142   16.987   83.742   27.453  103.835   21.624   81.931   15.175   93.376   10.271 -11.44508 18.32417 
1 1 1  -21   22   11 o  141.999   8.0175  236.140   25.993  267.864   40.475  213.874   33.909  149.404   11.916  133.786   11.158 15.61755 16.32469 
1 1 1  -21   22   12 o   74.910   8.9199   66.789   15.017   47.081   25.787   76.903   18.473   60.340   17.576   79.984   10.315 -19.64421 20.37924 
1 1 1  -21   22   13 o   26.105   10.213   5.1397   8.8698  -4.8462   18.950   7.9411   10.037   30.394   13.521   29.324   11.015 1.069656 17.44035 
1 1 1  -21   22   14 o  124.216   8.3968  182.177   23.770  152.584   38.448  200.487   30.243  109.711   15.737  129.416   10.278 -19.70557 18.79605 
1 1 1  -21   22   15 o   80.856   9.1500   78.211   16.663   69.018   26.597   84.150   21.378   72.770   16.344   82.922   11.560 -10.15200 20.01869 
1 1 1  -21   22   16 o   79.114   9.4243   75.303   16.757   24.199   26.894  107.733   21.424   47.234   17.966   94.528   10.040 -47.29356 20.58078 
1 1 1  -21   22   17 f   48.773   11.481   29.976   12.623   27.722   21.104   31.231   15.751   47.207   16.182   49.305   13.529 -2.098240 21.09191 
1 1 1  -21   22   18 o   57.856   11.567   42.119   14.805   6.2889   25.500   60.338   18.184   38.491   16.411   69.391   11.856 -30.90087 20.24597 
1 1 1  -21   22   19 o   28.865   13.231 -10.0727   19.811 -10.0727   19.811   0.0000   0.0000   28.865   13.231  ?   ?  0.000000 13.23140 
1 1 1  -21   23    1 f   52.476   10.872   33.242   12.649   0.0000   0.0000   33.242   12.649  ?   ?    52.476   10.872 0.000000 10.87203 
1 1 1  -21   23    2 o   91.430   7.5411   97.305   15.666  100.614   24.583   95.042   20.328   91.958   11.943   89.824   10.044 2.133766 15.60492 
1 1 1  -21   23    3 o  147.422   11.315  255.847   37.948  255.847   37.948   0.0000   0.0000  147.422   11.315  ?   ?  0.000000 11.31522 
1 1 1  -21   23    4 o   53.218   13.198   34.762   16.022   34.762   16.022   0.0000   0.0000   53.218   13.198  ?   ?  0.000000 13.19802 
1 1 1  -21   23    5 o   99.509   11.468  117.833   25.682  117.833   25.682   0.0000   0.0000   99.509   11.468  ?   ?  0.000000 11.46775 
1 1 1  -21   23    6 o  128.212   11.579  195.199   33.666  195.199   33.666   0.0000   0.0000  128.212   11.579  ?   ?  0.000000 11.57893 
1 1 1  -21   23    7 o   58.314   16.886   42.609   23.866   42.609   23.866   0.0000   0.0000   58.314   16.886  ?   ?  0.000000 16.88629 
1 1 1  -21   23    8 o  120.226   7.9843  169.001   21.881  211.582   35.292  142.412   27.888  133.171   11.678  109.222   11.301 23.94891 16.25117 
1 1 1  -21   23    9 o   55.851   9.7547   37.657   12.035   39.170   22.544   37.054   14.233   55.792   16.484   54.890   11.671 0.9016380 20.19731 
1 1 1  -21   23   10 o   99.032   8.0651  115.287   18.151  118.967   29.138  112.954   23.204   98.623   13.221   97.155   10.589 1.468430 16.93865 
1 1 1  -21   23   11 o   50.897   10.309   31.718   11.615   28.206   20.354   33.414   14.145   48.180   15.887   51.809   12.125 -3.629173 19.98561 
1 1 1  -21   23   12 o   69.898   8.9568   58.402   14.023   24.068   24.452   75.226   17.117   46.824   17.269   79.232   9.6208 -32.40863 19.76812 
1 1 1  -21   23   13 o   90.646   8.6337   97.538   17.725  113.082   30.849   89.878   21.656   94.829   14.663   85.958   11.260 8.870430 18.48786 
1 1 1  -21   23   14 o   29.031   10.824   8.0233   9.6536   6.3364   21.858   8.4321   10.760   36.887   15.431   30.184   11.391 6.703505 19.18004 
1 1 1  -21   23   15 o   97.483   8.4645  112.911   18.729  168.195   31.405   82.398   23.331  117.291   11.842   81.211   12.968 36.07988 17.56142 
1 1 1  -21   23   16 o   38.110   11.468   17.939   10.834   11.335   19.735   20.788   12.962   37.565   15.061   40.891   12.592 -3.326832 19.63199 
1 1 1  -21   23   17 o   63.334   9.7295   49.056   13.675   61.285   24.218   43.332   16.570   67.903   15.848   58.224   12.766 9.678902 20.35067 
1 1 1  -21   23   18 o   40.115   16.037   14.280   22.310   14.280   22.310   0.0000   0.0000   40.115   16.037  ?   ?  0.000000 16.03747 
1 1 1  -21   24    1 o  215.959   8.1432  541.303   40.243  480.962   59.816  591.199   54.393  201.597   13.013  224.756   10.587 -23.15855 16.77499 
1 1 1  -21   24    2 o   78.715   7.4804   72.359   13.336   70.765   20.219   73.586   17.743   76.781   11.870   78.813   10.049 -2.032333 15.55218 
1 1 1  -21   24    3 o   96.699   7.3153  108.888   16.096  115.558   25.531  104.487   20.736   98.533   11.520   94.139   9.7495 4.393456 15.09177 
1 1 1  -21   24    4 o  225.374   8.3200  591.371   42.912  577.222   63.689  603.135   58.073  220.431   12.657  226.176   11.235 -5.745239 16.92420 
1 1 1  -21   24    5 o   28.046   11.633   2.7712   12.269   2.7712   12.269   0.0000   0.0000   28.046   11.633  ?   ?  0.000000 11.63321 
1 1 1  -21   24    6 o   54.924   15.036   37.649   19.482   37.649   19.482   0.0000   0.0000   54.924   15.036  ?   ?  0.000000 15.03609 
1 1 1  -21   24    7 o   81.376   14.340   81.890   25.774   81.890   25.774   0.0000   0.0000   81.376   14.340  ?   ?  0.000000 14.33955 
1 1 1  -21   24    8 o   75.983   15.813   73.012   26.648   73.012   26.648   0.0000   0.0000   75.983   15.813  ?   ?  0.000000 15.81345 
1 1 1  -21   24    9 o   98.115   8.1740  113.300   18.218  123.611   30.484  107.571   22.723  100.320   13.606   94.730   10.648 5.589149 17.27667 
1 1 1  -21   24   10 o   67.757   8.9990   54.881   13.633   76.917   23.138   43.163   16.872   78.770   13.286   58.754   12.882 20.01550 18.50589 
1 1 1  -21   24   11 o   39.949   11.105   19.667   10.537   17.460   20.465   20.464   12.291   41.660   15.712   40.843   12.197 0.8165779 19.89025 
1 1 1  -21   24   12 o   51.785   10.671   33.073   12.246   41.761   24.179   30.076   14.203   56.740   17.145   48.917   12.591 7.822456 21.27177 
1 1 1  -21   24   13 o   87.938   8.5644   91.913   17.047   93.950   29.962   90.938   20.729   85.467   15.877   86.638   10.661 -1.170937 19.12411 
1 1 1  -21   24   14 o   95.948   8.3868  109.350   18.262  123.774   31.030  101.706   22.588   99.202   14.036   91.371   11.005 7.831337 17.83610 
1 1 1  -21   24   15 o  112.201   8.4381  149.756   21.545  180.032   36.327  133.328   26.759  119.893   13.449  104.297   11.376 15.59616 17.61477 
1 1 1  -21   24   16 o   73.612   8.9428   65.362   14.782   72.817   25.651   61.655   18.087   74.372   15.546   70.302   11.629 4.069962 19.41467 
1 1 1  -21   24   17 f   75.022   16.267   75.098   27.169   75.098   27.169   0.0000   0.0000   75.022   16.267  ?   ?  0.000000 16.26722 
1 1 1  -21   25    1 o   95.482   7.2223  106.151   15.692  106.065   24.493  106.211   20.436   94.318   11.570   94.973   9.5145 -0.6549988 14.97970 
1 1 1  -21   25    2 o   31.208   11.589   9.0515   11.045   9.0515   11.045   0.0000   0.0000   31.208   11.589  ?   ?  0.000000 11.58870 
1 1 1  -21   25    3 o  210.026   8.1702  513.831   39.262  497.891   58.307  527.054   53.107  204.565   12.493  211.355   10.999 -6.789291 16.64465 
1 1 1  -21   25    4 o   16.087   7.4984  -6.2382   6.7645  -5.0831   9.0399  -7.7079   10.197   20.019   9.0841   20.368   9.3933 -0.3490849 13.06738 
1 1 1  -21   25    5 o   51.032   10.883   31.833   12.343   8.5370   18.978   48.911   16.250   36.537   14.728   63.354   11.616 -26.81673 18.75753 
1 1 1  -21   25    6 o   58.446   15.665   43.209   21.414   43.209   21.414   0.0000   0.0000   58.446   15.665  ?   ?  0.000000 15.66496 
1 1 1  -21   25    7 o  117.001   12.360  165.474   32.651  165.474   32.651   0.0000   0.0000  117.001   12.360  ?   ?  0.000000 12.35994 
1 1 1  -21   25    8 o  109.404   12.943  146.053   31.833  146.053   31.833   0.0000   0.0000  109.404   12.943  ?   ?  0.000000 12.94275 
1 1 1  -21   25    9 o   83.346   15.434   88.099   28.403   88.099   28.403   0.0000   0.0000   83.346   15.434  ?   ?  0.000000 15.43393 
1 1 1  -21   25   10 o   71.316   8.6677   60.651   13.880   45.369   23.646   68.686   17.145   59.084   16.713   75.434   10.173 -16.35011 19.56591 
1 1 1  -21   25   11 o   66.069   8.9687   52.356   13.234   61.804   22.874   47.603   16.224   69.575   14.797   61.964   11.853 7.611267 18.95928 
1 1 1  -21   25   12 o   85.921   8.3427   87.654   16.226   66.585   27.990   98.318   19.913   70.900   17.362   90.490   9.7532 -19.59002 19.91404 
1 1 1  -21   25   13 o   90.557   8.3324   97.500   17.104   80.470   29.354  106.254   21.046   78.025   16.901   93.882   9.9290 -15.85641 19.60168 
1 1 1  -21   25   14 o   50.868   10.702   32.253   12.084   38.446   24.677   30.299   13.859   54.007   17.474   48.809   12.372 5.198807 21.41017 
1 1 1  -21   25   15 o   65.168   9.6932   51.848   14.041   63.741   25.385   46.606   16.853   69.052   16.300   60.538   12.556 8.514042 20.57533 
1 1 1  -21   25   16 o   91.787   15.469  109.915   31.394  109.915   31.394   0.0000   0.0000   91.787   15.469  ?   ?  0.000000 15.46906 
1 1 1  -21   26    1 o  109.075   7.0658  138.463   17.573  162.504   27.260  121.369   22.986  117.274   10.242  101.297   10.030 15.97757 14.33566 
1 1 1  -21   26    2 o  112.700   7.5439  148.193   19.378  140.695   28.418  154.708   26.493  108.505   11.605  114.342   10.215 -5.837425 15.45973 
1 1 1  -21   26    3 o  129.178   7.6282  194.712   22.489  157.231   33.412  225.761   30.409  114.078   13.008  138.421   9.6434 -24.34306 16.19279 
1 1 1  -21   26    4 o   45.973   11.090   25.984   11.552   41.905   18.065   14.969   15.026   57.910   13.804   37.801   13.598 20.10929 19.37629 
1 1 1  -21   26    5 o   63.922   9.4045   48.962   13.370   57.939   20.718   42.557   17.501   68.204   13.727   58.377   13.366 9.827465 19.15923 
1 1 1  -21   26    6 o   57.357   10.032   39.893   12.711   19.523   19.616   54.637   16.688   42.676   15.511   66.942   11.275 -24.26527 19.17548 
1 1 1  -21   26    7 o  111.445   7.9361  145.986   20.143  157.704   31.877  138.199   25.988  113.885   12.411  107.333   10.704 6.551628 16.38930 
1 1 1  -21   26    8 o   53.817   16.820   36.842   23.030   36.842   23.030   0.0000   0.0000   53.817   16.820  ?   ?  0.000000 16.81988 
1 1 1  -21   26    9 o   38.174   15.245   11.241   20.139   11.241   20.139   0.0000   0.0000   38.174   15.245  ?   ?  0.000000 15.24533 
1 1 1  -21   26   10 o   25.148   11.658 -11.9839   16.008 -11.9839   16.008   0.0000   0.0000   25.148   11.658  ?   ?  0.000000 11.65819 
1 1 1  -21   26   11 o   88.079   8.4408   92.203   16.835   52.734   27.314  116.383   21.379   62.828   18.026   98.566   9.5822 -35.73729 20.41433 
1 1 1  -21   26   12 o   65.367   9.1465   51.619   13.331   50.224   22.760   52.348   16.448   61.717   15.967   64.939   11.468 -3.221321 19.65836 
1 1 1  -21   26   13 o   27.537   10.377   7.0627   8.9229  -5.2864   21.092   9.7546   9.8475   31.578   14.141   30.454   11.001 1.123154 17.91647 
1 1 1  -21   26   14 o   33.394   11.079   13.131   9.8939   12.888   20.261   13.207   11.338   38.489   15.318   34.067   11.852 4.422245 19.36766 
1 1 1  -21   26   15 o   28.520   13.121 -11.1282   19.726 -11.1282   19.726   0.0000   0.0000   28.520   13.121  ?   ?  0.000000 13.12104 
1 1 1  -21   27    1 o   52.175   8.9159   32.674   10.281   29.527   15.100   35.394   14.038   48.837   13.183   53.653   11.740 -4.816036 17.65288 
1 1 1  -21   27    2 o  128.253   7.3644  191.920   21.561  174.806   32.844  204.881   28.583  120.613   12.039  131.761   9.5272 -11.14819 15.35288 
1 1 1  -21   27    3 o  132.511   7.5764  205.237   22.919  203.219   35.560  206.670   29.976  129.954   12.074  132.048   9.9762 -2.094147 15.66259 
1 1 1  -21   27    4 o   54.708   10.290   36.463   12.432   10.209   19.492   54.467   16.142   37.501   14.991   66.968   10.888 -29.46699 18.52790 
1 1 1  -21   27    5 o   24.508   10.256   1.6817   9.6594 -21.6915   16.886   13.050   11.776   23.315   11.154   34.543   12.075 -11.22824 16.43809 
1 1 1  -21   27    6 o   67.986   8.6267   55.118   13.143   59.611   21.329   52.368   16.687   68.789   14.002   65.268   11.577 3.520775 18.16809 
1 1 1  -21   27    7 o   30.992   11.361   9.5982   10.558   42.651   18.422  -6.5680   12.884   57.922   14.025   23.892   10.843 34.02965 17.72790 
1 1 1  -21   27    8 o   79.668   8.6832   75.564   15.602   77.356   25.794   74.530   19.593   77.963   14.976   78.155   11.260 -0.1923752 18.73702 
1 1 1  -21   27    9 o   60.132   16.888   47.486   24.233   47.486   24.233   0.0000   0.0000   60.132   16.888  ?   ?  0.000000 16.88807 
1 1 1  -21   27   10 o   29.420   13.154  -5.1945   18.171  -5.1945   18.171   0.0000   0.0000   29.420   13.154  ?   ?  0.000000 13.15411 
1 1 1  -21   27   11 o   35.485   14.192   9.8149   17.480   9.8149   17.480   0.0000   0.0000   35.485   14.192  ?   ?  0.000000 14.19249 
1 1 1  -21   27   12 o   29.240   10.904   8.3372   9.7978   9.9184   17.115   7.5664   11.950   35.223   14.058   30.277   11.852 4.946693 18.38762 
1 1 1  -21   27   13 o   25.837   10.467   4.0350   9.6408   4.7297   19.015   3.7946   11.185   33.867   14.294   27.148   11.169 6.718876 18.14007 
1 1 1  -21   27   14 o   23.027   11.118 -24.9997   17.688 -24.9997   17.688   0.0000   0.0000   23.027   11.118  ?   ?  0.000000 11.11781 
1 1 1  -21   28    1 o  120.084   7.2063  168.404   19.747  162.184   30.658  172.814   25.814  116.115   11.676  120.882   9.3889 -4.767487 14.98249 
1 1 1  -21   28    2 o  146.123   7.4646  249.583   24.922  256.490   39.340  244.953   32.210  146.023   11.854  143.740   9.8340 2.282822 15.40203 
1 1 1  -21   28    3 o   74.406   8.2835   65.621   13.890   80.756   23.703   57.705   17.142   80.772   13.261   68.757   11.265 12.01474 17.39953 
1 1 1  -21   28    4 o   93.181   7.6986  102.188   16.298  104.196   26.738  101.001   20.560   91.950   13.051   91.856   9.9207 0.9396362E-01 16.39353 
1 1 1  -21   28    5 o   24.888   9.2806   5.7162   7.0978 -21.1174   14.698   13.877   8.1056   21.183   10.204   33.840   9.8531 -12.65741 14.18476 
1 1 1  -21   28    6 o   62.497   14.868   50.102   20.990   50.102   20.990   0.0000   0.0000   62.497   14.868  ?   ?  0.000000 14.86753 
1 1 1  -21   28    7 o   60.519   9.1253   44.164   12.267   52.015   21.957   40.602   14.790   63.472   15.275   57.140   11.686 6.332085 19.23264 
1 1 1  -21   28    8 o   58.751   9.3326   41.833   12.150  -0.6473   21.694   61.245   14.665   33.910   14.798   71.381   9.1738 -37.47134 17.41074 
1 1 1  -21   28    9 o   38.077   11.538   17.819   10.939   40.898   21.651   9.9073   12.676   55.814   16.060   32.478   12.339 23.33552 20.25256 
1 1 1  -21   28   10 o   43.632   16.147   21.404   21.409   21.404   21.409   0.0000   0.0000   43.632   16.147  ?   ?  0.000000 16.14670 
1 1 1  -21   28   11 o   66.897   15.796   59.362   23.835   59.362   23.835   0.0000   0.0000   66.897   15.796  ?   ?  0.000000 15.79618 
1 1 1  -21   28   12 f   61.368   16.069   50.347   22.868   50.347   22.868   0.0000   0.0000   61.368   16.069  ?   ?  0.000000 16.06872 
1 1 1  -21   29    1 o  108.289   9.6411  139.603   23.684   0.0000   0.0000  139.603   23.684  ?   ?   108.289   9.6411 0.000000 9.641142 
1 1 1  -21   29    2 o   74.632   8.1240   66.027   13.675   36.003   22.642   83.268   17.158   53.242   16.683   83.582   9.1018 -30.33963 19.00447 
1 1 1  -21   29    3 o  149.224   12.172  270.384   41.277  270.384   41.277   0.0000   0.0000  149.224   12.172  ?   ?  0.000000 12.17184 
1 1 1  -21   29    4 o   68.245   8.5906   55.623   13.143   80.777   23.637   44.366   15.812   80.513   13.268   59.722   11.967 20.79098 17.86754 
1 1 1  -21   29    5 o   62.524   8.5479   46.818   11.932   36.545   22.316   50.930   14.119   53.363   16.538   64.844   9.8038 -11.48101 19.22542 
1 1 1  -21   29    6 o   44.922   10.457   25.033   10.566   47.129   20.209   16.720   12.395   60.464   14.720   37.582   12.398 22.88189 19.24539 
1 1 1  -21   29    7 o   84.906   8.0165   85.559   15.419  103.854   26.693   76.397   18.889   91.192   13.148   79.148   10.683 12.04350 16.94057 
1 1 1  -21   29    8 o   64.243   15.889   54.533   23.269   54.533   23.269   0.0000   0.0000   64.243   15.889  ?   ?  0.000000 15.88918 
1 1 1  -21   29    9 o   56.091   9.6965   38.593   12.017   57.691   23.857   32.099   13.911   65.915   15.960   50.242   12.201 15.67262 20.08987 
1 1 1  -21   29   10 o   42.069   10.257   22.129   9.8010 -10.3437   21.678   30.472   10.988   30.330   13.880   49.564   10.016 -19.23391 17.11630 
1 1 1  -21   29   11 o   99.052   14.188  125.260   31.298  125.260   31.298   0.0000   0.0000   99.052   14.188  ?   ?  0.000000 14.18783 
1 1 1  -21   30    1 o   79.617   10.330   76.627   18.410   0.0000   0.0000   76.627   18.410  ?   ?    79.617   10.330 0.000000 10.32975 
1 1 1  -21   30    2 o   93.601   9.6265  104.895   20.362   0.0000   0.0000  104.895   20.362  ?   ?    93.601   9.6265 0.000000 9.626457 
1 1 1  -21   30    3 o   64.647   8.9116   50.196   12.856   28.567   22.527   60.643   15.656   48.486   16.714   70.806   9.9166 -22.32014 19.43481 
1 1 1  -21   30    4 o   74.116   8.1743   65.364   13.658   64.987   22.874   65.572   17.027   71.305   14.488   73.427   10.407 -2.122040 17.83818 
1 1 1  -21   30    5 o   94.303   7.8286  105.228   16.772  131.266   28.768   91.820   20.643  103.116   12.419   86.928   10.576 16.18812 16.31268 
1 1 1  -21   30    6 f  104.517   7.6526  129.148   18.209  163.906   30.913  110.681   22.532  115.492   11.843   95.448   10.469 20.04347 15.80732 
1 1 1  -21   30    7 o   68.559   8.5321   56.482   13.120   92.252   23.649   40.576   15.770   85.990   12.351   56.483   12.509 29.50696 17.57875 
1 1 1  -21   30    8 o   75.927   8.3226   69.046   14.249  102.065   25.057   53.266   17.323   90.356   12.426   65.043   12.061 25.31288 17.31696 
1 1 1  -21   30    9 o   55.945   9.5540   38.391   11.813   52.429   23.383   33.579   13.689   62.550   16.185   51.444   11.852 11.10598 20.05984 
1 1 1  -21   31    1 o   42.275   11.260   22.271   11.107   16.382   23.063   24.049   12.673   42.066   16.466   43.829   12.178 -1.762722 20.47969 
1 1 1  -21   31    2 o   62.052   11.243   47.643   15.405   0.0000   0.0000   47.643   15.405  ?   ?    62.052   11.243 0.000000 11.24332 
1 1 1  -21   31    3 o   39.971   11.521   19.868   11.133   0.0000   0.0000   19.868   11.133  ?   ?    39.971   11.521 0.000000 11.52082 
1 1 1  -21   31    5 o   45.997   10.483   26.439   10.807   8.9177   20.643   33.055   12.684   36.860   15.170   51.336   11.102 -14.47648 18.79804 
1 1 1  -21   31    6 o   48.640   10.232   29.460   11.047   37.169   20.761   26.416   13.047   53.021   15.857   45.543   12.236 7.477364 20.02925 
1 1 1  -21   31    7 o   51.562   9.8913   32.887   11.267   13.899   20.763   40.812   13.413   39.210   15.538   57.309   10.600 -18.09850 18.80937 
1 1 1  -21   31    8 o   83.172   8.0996   82.567   15.248   84.759   26.625   81.498   18.600   80.711   14.940   81.729   10.145 -1.018311 18.05915 
1 1 1  -21   32    1 o   63.040   9.5066   48.331   13.312   50.046   26.038   47.724   15.489   60.889   17.640   61.930   11.327 -1.041107 20.96341 
1 1 1  -21   32    2 o   74.176   8.4183   65.917   14.062   79.485   24.629   59.354   17.128   78.730   14.167   69.225   11.173 9.504738 18.04306 
1 1 1  -21   32    3 o   29.151   11.217   7.5122   10.565   0.0000   0.0000   7.5122   10.565  ?   ?    29.151   11.217 0.000000 11.21736 
1 1 1  -21   32    4 o   30.306   11.466   8.7518   10.920   0.0000   0.0000   8.7518   10.920  ?   ?    30.306   11.466 0.000000 11.46618 
1 1 1  -21   32    5 o   59.060   11.192   43.667   14.599   0.0000   0.0000   43.667   14.599  ?   ?    59.060   11.192 0.000000 11.19192 
1 1 1  -21   32    6 o   41.623   10.760   21.782   10.342   14.238   20.135   24.486   12.053   39.046   15.355   43.932   11.742 -4.885464 19.32998 
1 1 1  -21   33    1 o   40.013   11.637   20.105   11.312   13.109   21.063   22.941   13.410   38.939   15.578   42.567   12.747 -3.628239 20.12827 
1 1 1  -21   33    2 o   84.659   8.4404   85.915   16.163  109.368   26.535   72.082   20.379   93.201   12.754   75.731   12.149 17.46970 17.61417 
1 1 1  -21   33    3 o   34.253   11.560   13.785   10.764   27.272   18.402   6.7691   13.272   46.199   15.099   30.672   12.333 15.52707 19.49582 
1 1 1  -21   33    4 o   69.343   11.340   59.950   17.405   0.0000   0.0000   59.950   17.405  ?   ?    69.343   11.340 0.000000 11.34026 
1 1 1  -21   34    1 o   22.395   9.9881  -3.1501   10.408  -7.5283   19.076  -1.2946   12.419   29.040   13.185   25.482   11.156 3.557728 17.27160 
1 1 1  -21   34    2 f   30.103   11.208   9.0605   10.344   9.1145   19.735   9.0400   12.147   36.205   14.859   31.307   12.033 4.897610 19.12022 
1 1 1  -20  -48    1 o   20.084   9.9400   2.4772   17.003   0.0000   0.0000   2.4772   17.003  ?   ?    20.084   9.9400 0.000000 9.940012 
1 1 1  -20  -48    2 o   19.708   9.7454   1.8357   16.212   0.0000   0.0000   1.8357   16.212  ?   ?    19.708   9.7454 0.000000 9.745446 
1 1 1  -20  -47    1 o   21.801   10.473   7.8421   15.238   0.0000   0.0000   7.8421   15.238  ?   ?    21.801   10.473 0.000000 10.47313 
1 1 1  -20  -47    2 o   24.429   11.278   17.552   14.758   0.0000   0.0000   17.552   14.758  ?   ?    24.429   11.278 0.000000 11.27843 
1 1 1  -20  -47    3 o   24.578   11.373   19.364   15.133   0.0000   0.0000   19.364   15.133  ?   ?    24.578   11.373 0.000000 11.37335 
1 1 1  -20  -47    4 o   17.440   8.9882 -53.5660   27.520   0.0000   0.0000 -53.5660   27.520  ?   ?    17.440   8.9882 0.000000 8.988242 
1 1 1  -20  -47    5 o   18.834   9.6830 -30.1497   29.429   0.0000   0.0000 -30.1497   29.429  ?   ?    18.834   9.6830 0.000000 9.683011 
1 1 1  -20  -47    6 o   20.474   10.507  -2.4444   32.900   0.0000   0.0000  -2.4444   32.900  ?   ?    20.474   10.507 0.000000 10.50711 
1 1 1  -20  -46    1 o   19.712   9.2837   0.9297   10.834   0.0000   0.0000   0.9297   10.834  ?   ?    19.712   9.2837 0.000000 9.283722 
1 1 1  -20  -46    2 o   19.404   9.9752 -54.6057   31.150   0.0000   0.0000 -54.6057   31.150  ?   ?    19.404   9.9752 0.000000 9.975159 
1 1 1  -20  -46    3 o   17.550   8.5128  -4.4897   10.680   0.0000   0.0000  -4.4897   10.680  ?   ?    17.550   8.5128 0.000000 8.512832 
1 1 1  -20  -46    4 o   15.035   7.4643 -11.8243   9.8678   0.0000   0.0000 -11.8243   9.8678  ?   ?    15.035   7.4643 0.000000 7.464309 
1 1 1  -20  -46    5 o   20.863   9.9656   5.2725   13.373   0.0000   0.0000   5.2725   13.373  ?   ?    20.863   9.9656 0.000000 9.965617 
1 1 1  -20  -46    6 f   22.138   11.351   10.580   37.520   0.0000   0.0000   10.580   37.520  ?   ?    22.138   11.351 0.000000 11.35144 
1 1 1  -20  -45    1 o   25.313   11.067   10.643   12.183   0.0000   0.0000   10.643   12.183  ?   ?    25.313   11.067 0.000000 11.06693 
1 1 1  -20  -45    2 o   24.318   10.723   9.2608   11.664   0.0000   0.0000   9.2608   11.664  ?   ?    24.318   10.723 0.000000 10.72334 
1 1 1  -20  -45    3 o   19.228   9.0921  -1.4239   10.584   0.0000   0.0000  -1.4239   10.584  ?   ?    19.228   9.0921 0.000000 9.092120 
1 1 1  -20  -45    4 o   38.506   13.232   36.176   14.113   0.0000   0.0000   36.176   14.113  ?   ?    38.506   13.232 0.000000 13.23153 
1 1 1  -20  -45    5 o   19.165   9.1443  -1.1863   11.192   0.0000   0.0000  -1.1863   11.192  ?   ?    19.165   9.1443 0.000000 9.144257 
1 1 1  -20  -45    6 o   20.032   9.4379   2.2647   11.214   0.0000   0.0000   2.2647   11.214  ?   ?    20.032   9.4379 0.000000 9.437870 
1 1 1  -20  -45    7 o   24.618   12.444   28.694   34.049   0.0000   0.0000   28.694   34.049  ?   ?    24.618   12.444 0.000000 12.44360 
1 1 1  -20  -45    8 o   25.440   12.961   61.749   42.310   0.0000   0.0000   61.749   42.310  ?   ?    25.440   12.961 0.000000 12.96148 
1 1 1  -20  -45    9 o   21.119   10.813  -4.7320   32.783   0.0000   0.0000  -4.7320   32.783  ?   ?    21.119   10.813 0.000000 10.81278 
1 1 1  -20  -44    1 o   31.422   11.630   18.539   11.107   0.0000   0.0000   18.539   11.107  ?   ?    31.422   11.630 0.000000 11.62979 
1 1 1  -20  -44    2 o   34.163   12.951   25.374   13.947   0.0000   0.0000   25.374   13.947  ?   ?    34.163   12.951 0.000000 12.95110 
1 1 1  -20  -44    3 o   28.422   11.972   15.789   13.297   0.0000   0.0000   15.789   13.297  ?   ?    28.422   11.972 0.000000 11.97200 
1 1 1  -20  -44    4 o   24.063   10.628   7.8534   11.499   0.0000   0.0000   7.8534   11.499  ?   ?    24.063   10.628 0.000000 10.62767 
1 1 1  -20  -44    5 o   24.905   10.862   10.024   11.676   0.0000   0.0000   10.024   11.676  ?   ?    24.905   10.862 0.000000 10.86234 
1 1 1  -20  -44    6 o   31.434   12.359   22.873   13.044   0.0000   0.0000   22.873   13.044  ?   ?    31.434   12.359 0.000000 12.35943 
1 1 1  -20  -44    7 o   15.706   7.7514 -11.9902   10.083   0.0000   0.0000 -11.9902   10.083  ?   ?    15.706   7.7514 0.000000 7.751380 
1 1 1  -20  -44    8 o   27.285   13.641   41.541   35.465   0.0000   0.0000   41.541   35.465  ?   ?    27.285   13.641 0.000000 13.64100 
1 1 1  -20  -44   10 o   23.122   11.758   11.597   33.552   0.0000   0.0000   11.597   33.552  ?   ?    23.122   11.758 0.000000 11.75760 
1 1 1  -20  -43    1 o   20.561   9.5241  -1.5434   10.653   0.0000   0.0000  -1.5434   10.653  ?   ?    20.561   9.5241 0.000000 9.524088 
1 1 1  -20  -43    2 o   19.350   8.8925  -1.1146   9.0263   0.0000   0.0000  -1.1146   9.0263  ?   ?    19.350   8.8925 0.000000 8.892504 
1 1 1  -20  -43    3 o   27.055   11.537   11.343   12.607   0.0000   0.0000   11.343   12.607  ?   ?    27.055   11.537 0.000000 11.53733 
1 1 1  -20  -43    4 o   53.461   13.693   55.967   16.854   0.0000   0.0000   55.967   16.854  ?   ?    53.461   13.693 0.000000 13.69298 
1 1 1  -20  -43    5 o   18.847   8.8909  -3.3733   10.010   0.0000   0.0000  -3.3733   10.010  ?   ?    18.847   8.8909 0.000000 8.890875 
1 1 1  -20  -43    6 o   24.677   10.791   8.5320   11.588   0.0000   0.0000   8.5320   11.588  ?   ?    24.677   10.791 0.000000 10.79094 
1 1 1  -20  -43    7 o   48.162   12.159   43.367   13.425   0.0000   0.0000   43.367   13.425  ?   ?    48.162   12.159 0.000000 12.15915 
1 1 1  -20  -43    8 o   33.992   12.841   26.650   13.683   0.0000   0.0000   26.650   13.683  ?   ?    33.992   12.841 0.000000 12.84104 
1 1 1  -20  -43    9 o   21.080   10.740 -36.3062   29.041   0.0000   0.0000 -36.3062   29.041  ?   ?    21.080   10.740 0.000000 10.73952 
1 1 1  -20  -43   10 o   26.661   13.306   26.855   33.096   0.0000   0.0000   26.855   33.096  ?   ?    26.661   13.306 0.000000 13.30573 
1 1 1  -20  -43   11 o   21.017   10.691 -20.3107   27.910   0.0000   0.0000 -20.3107   27.910  ?   ?    21.017   10.691 0.000000 10.69074 
1 1 1  -20  -42    1 o   36.911   12.775   23.700   13.164   0.0000   0.0000   23.700   13.164  ?   ?    36.911   12.775 0.000000 12.77502 
1 1 1  -20  -42    2 o   23.501   10.469   2.9354   11.397   0.0000   0.0000   2.9354   11.397  ?   ?    23.501   10.469 0.000000 10.46875 
1 1 1  -20  -42    3 o   19.965   9.3166  -3.4466   10.490   0.0000   0.0000  -3.4466   10.490  ?   ?    19.965   9.3166 0.000000 9.316586 
1 1 1  -20  -42    4 o   38.837   13.405   29.220   14.490   0.0000   0.0000   29.220   14.490  ?   ?    38.837   13.405 0.000000 13.40470 
1 1 1  -20  -42    5 o   18.332   8.8503  -9.2704   11.203   0.0000   0.0000  -9.2704   11.203  ?   ?    18.332   8.8503 0.000000 8.850277 
1 1 1  -20  -42    6 o   32.984   12.821   21.691   13.905   0.0000   0.0000   21.691   13.905  ?   ?    32.984   12.821 0.000000 12.82119 
1 1 1  -20  -42    7 o   36.154   12.895   26.703   13.483   0.0000   0.0000   26.703   13.483  ?   ?    36.154   12.895 0.000000 12.89514 
1 1 1  -20  -42    8 f   47.179   12.744   42.470   14.106   0.0000   0.0000   42.470   14.106  ?   ?    47.179   12.744 0.000000 12.74399 
1 1 1  -20  -42    9 o   0.0000   0.0000 -33.8190   7.6557   0.0000   0.0000 -33.8190   7.6557  ?   ?    0.0000   0.0000 0.000000 0.000000 
1 1 1  -20  -42   10 o   18.463   9.4457 -59.4140   24.583   0.0000   0.0000 -59.4140   24.583  ?   ?    18.463   9.4457 0.000000 9.445730 
1 1 1  -20  -42   11 o   19.566   9.9849 -47.0308   25.968   0.0000   0.0000 -47.0308   25.968  ?   ?    19.566   9.9849 0.000000 9.984934 
1 1 1  -20  -42   12 o   26.660   13.265   23.305   31.856   0.0000   0.0000   23.305   31.856  ?   ?    26.660   13.265 0.000000 13.26466 
1 1 1  -20  -41    1 o   35.359   16.301   18.061   30.666   0.0000   0.0000   18.061   30.666  ?   ?    35.359   16.301 0.000000 16.30084 
1 1 1  -20  -41    2 o   43.561   13.360   31.907   14.610   0.0000   0.0000   31.907   14.610  ?   ?    43.561   13.360 0.000000 13.36047 
1 1 1  -20  -41    3 o   28.614   11.864   10.371   12.754   0.0000   0.0000   10.371   12.754  ?   ?    28.614   11.864 0.000000 11.86415 
1 1 1  -20  -41    4 o   24.774   10.998   3.6566   12.472   0.0000   0.0000   3.6566   12.472  ?   ?    24.774   10.998 0.000000 10.99836 
1 1 1  -20  -41    5 o   22.777   10.451  -0.4148   12.401   0.0000   0.0000  -0.4148   12.401  ?   ?    22.777   10.451 0.000000 10.45106 
1 1 1  -20  -41    6 o   13.969   6.9001 -14.2411   8.0507   0.0000   0.0000 -14.2411   8.0507  ?   ?    13.969   6.9001 0.000000 6.900107 
1 1 1  -20  -41    7 f   30.424   11.991   15.652   12.303   0.0000   0.0000   15.652   12.303  ?   ?    30.424   11.991 0.000000 11.99076 
1 1 1  -20  -41    8 o   24.541   10.724   6.4545   11.427   0.0000   0.0000   6.4545   11.427  ?   ?    24.541   10.724 0.000000 10.72391 
1 1 1  -20  -41    9 o   25.790   11.075   9.2406   11.763   0.0000   0.0000   9.2406   11.763  ?   ?    25.790   11.075 0.000000 11.07452 
1 1 1  -20  -41   10 f   30.735   11.918   18.035   11.993   0.0000   0.0000   18.035   11.993  ?   ?    30.735   11.918 0.000000 11.91797 
1 1 1  -20  -41   11 o   24.775   10.830   8.4955   11.662   0.0000   0.0000   8.4955   11.662  ?   ?    24.775   10.830 0.000000 10.82962 
1 1 1  -20  -41   12 o   34.751   16.444   63.316   34.741   0.0000   0.0000   63.316   34.741  ?   ?    34.751   16.444 0.000000 16.44449 
1 1 1  -20  -40    1 o   35.859   16.375   13.039   29.957   0.0000   0.0000   13.039   29.957  ?   ?    35.859   16.375 0.000000 16.37462 
1 1 1  -20  -40    2 o   37.628   16.925   21.201   30.576   0.0000   0.0000   21.201   30.576  ?   ?    37.628   16.925 0.000000 16.92468 
1 1 1  -20  -40    3 o   21.619   9.6603  -0.3475   9.7841   0.0000   0.0000  -0.3475   9.7841  ?   ?    21.619   9.6603 0.000000 9.660288 
1 1 1  -20  -40    4 o   51.237   13.111   41.733   15.462   0.0000   0.0000   41.733   15.462  ?   ?    51.237   13.111 0.000000 13.11094 
1 1 1  -20  -40    5 o   23.689   10.753  -0.2756   12.681   0.0000   0.0000  -0.2756   12.681  ?   ?    23.689   10.753 0.000000 10.75347 
1 1 1  -20  -40    6 o   30.806   11.914   14.015   11.962   0.0000   0.0000   14.015   11.962  ?   ?    30.806   11.914 0.000000 11.91432 
1 1 1  -20  -40    7 o   47.449   13.114   38.311   14.739   0.0000   0.0000   38.311   14.739  ?   ?    47.449   13.114 0.000000 13.11384 
1 1 1  -20  -40    8 o   27.047   10.993   9.7719   10.673   0.0000   0.0000   9.7719   10.673  ?   ?    27.047   10.993 0.000000 10.99310 
1 1 1  -20  -40    9 o   34.585   11.724   20.304   11.073   0.0000   0.0000   20.304   11.073  ?   ?    34.585   11.724 0.000000 11.72366 
1 1 1  -20  -40   10 o   16.399   8.0500 -13.9899   10.401   0.0000   0.0000 -13.9899   10.401  ?   ?    16.399   8.0500 0.000000 8.049953 
1 1 1  -20  -40   11 o   21.670   10.935 -36.9945   25.641   0.0000   0.0000 -36.9945   25.641  ?   ?    21.670   10.935 0.000000 10.93502 
1 1 1  -20  -40   12 o   58.791   12.592   62.100   16.459   0.0000   0.0000   62.100   16.459  ?   ?    58.791   12.592 0.000000 12.59155 
1 1 1  -20  -40   13 o   30.035   14.642   26.468   32.686   0.0000   0.0000   26.468   32.686  ?   ?    30.035   14.642 0.000000 14.64213 
1 1 1  -20  -40   14 o   24.911   12.488  -7.5609   30.677   0.0000   0.0000  -7.5609   30.677  ?   ?    24.911   12.488 0.000000 12.48818 
1 1 1  -20  -39    1 o   39.911   13.153   23.280   13.951   0.0000   0.0000   23.280   13.951  ?   ?    39.911   13.153 0.000000 13.15280 
1 1 1  -20  -39    2 o   47.911   12.246   33.174   13.500   0.0000   0.0000   33.174   13.500  ?   ?    47.911   12.246 0.000000 12.24621 
1 1 1  -20  -39    3 o   41.108   17.932   27.691   31.836   0.0000   0.0000   27.691   31.836  ?   ?    41.108   17.932 0.000000 17.93249 
1 1 1  -20  -39    4 o   29.107   12.073   8.4907   13.216   0.0000   0.0000   8.4907   13.216  ?   ?    29.107   12.073 0.000000 12.07341 
1 1 1  -20  -39    5 o   32.043   11.838   14.225   11.500   0.0000   0.0000   14.225   11.500  ?   ?    32.043   11.838 0.000000 11.83823 
1 1 1  -20  -39    6 o   24.580   10.502   4.0606   10.483   0.0000   0.0000   4.0606   10.483  ?   ?    24.580   10.502 0.000000 10.50234 
1 1 1  -20  -39    7 o   50.605   11.612   38.228   13.185   0.0000   0.0000   38.228   13.185  ?   ?    50.605   11.612 0.000000 11.61213 
1 1 1  -20  -39    8 o   31.677   12.090   14.908   12.205   0.0000   0.0000   14.908   12.205  ?   ?    31.677   12.090 0.000000 12.08991 
1 1 1  -20  -39    9 o   28.722   11.333   11.430   11.003   0.0000   0.0000   11.430   11.003  ?   ?    28.722   11.333 0.000000 11.33333 
1 1 1  -20  -39   10 o   30.549   14.685   5.8550   30.071   0.0000   0.0000   5.8550   30.071  ?   ?    30.549   14.685 0.000000 14.68514 
1 1 1  -20  -39   11 o   27.290   11.762   9.3970   13.361   0.0000   0.0000   9.3970   13.361  ?   ?    27.290   11.762 0.000000 11.76175 
1 1 1  -20  -39   12 o   50.648   12.945   45.723   15.085   0.0000   0.0000   45.723   15.085  ?   ?    50.648   12.945 0.000000 12.94528 
1 1 1  -20  -39   13 o   22.135   10.079   1.7864   11.246   0.0000   0.0000   1.7864   11.246  ?   ?    22.135   10.079 0.000000 10.07874 
1 1 1  -20  -39   14 o   29.011   14.215   14.653   31.966   0.0000   0.0000   14.653   31.966  ?   ?    29.011   14.215 0.000000 14.21466 
1 1 1  -20  -39   15 o   27.777   13.841   8.5512   35.209   0.0000   0.0000   8.5512   35.209  ?   ?    27.777   13.841 0.000000 13.84070 
1 1 1  -20  -38    1 o   37.619   13.282   19.044   14.271   0.0000   0.0000   19.044   14.271  ?   ?    37.619   13.282 0.000000 13.28152 
1 1 1  -20  -38    2 o   28.978   12.107   6.2306   13.428   0.0000   0.0000   6.2306   13.428  ?   ?    28.978   12.107 0.000000 12.10693 
1 1 1  -20  -38    3 o  105.432   9.1628  141.547   21.927   0.0000   0.0000  141.547   21.927  ?   ?   105.432   9.1628 0.000000 9.162827 
1 1 1  -20  -38    4 o   28.118   13.582 -22.0732   26.468   0.0000   0.0000 -22.0732   26.468  ?   ?    28.118   13.582 0.000000 13.58188 
1 1 1  -20  -38    5 o   37.770   16.793   15.546   29.185   0.0000   0.0000   15.546   29.185  ?   ?    37.770   16.793 0.000000 16.79290 
1 1 1  -20  -38    6 f   21.588   9.7685  -2.3114   10.364   0.0000   0.0000  -2.3114   10.364  ?   ?    21.588   9.7685 0.000000 9.768475 
1 1 1  -20  -38    7 o   20.353   9.2936  -3.1712   9.6486   0.0000   0.0000  -3.1712   9.6486  ?   ?    20.353   9.2936 0.000000 9.293571 
1 1 1  -20  -38    8 o   28.478   11.339   9.5332   11.108   0.0000   0.0000   9.5332   11.108  ?   ?    28.478   11.339 0.000000 11.33909 
1 1 1  -20  -38   10 o   21.757   9.5102   1.6659   8.9930   0.0000   0.0000   1.6659   8.9930  ?   ?    21.757   9.5102 0.000000 9.510154 
1 1 1  -20  -38   11 o   37.197   12.264   22.631   12.129   0.0000   0.0000   22.631   12.129  ?   ?    37.197   12.264 0.000000 12.26427 
1 1 1  -20  -38   12 o   36.634   12.529   23.012   12.651   0.0000   0.0000   23.012   12.651  ?   ?    36.634   12.529 0.000000 12.52923 
1 1 1  -20  -38   13 o   19.310   9.1393  -5.8402   10.740   0.0000   0.0000  -5.8402   10.740  ?   ?    19.310   9.1393 0.000000 9.139261 
1 1 1  -20  -38   14 o   19.449   8.9057  -1.0596   8.9429   0.0000   0.0000  -1.0596   8.9429  ?   ?    19.449   8.9057 0.000000 8.905719 
1 1 1  -20  -38   15 o   27.458   13.510   1.0369   29.841   0.0000   0.0000   1.0369   29.841  ?   ?    27.458   13.510 0.000000 13.50985 
1 1 1  -20  -38   16 o   30.705   14.856   25.442   31.999   0.0000   0.0000   25.442   31.999  ?   ?    30.705   14.856 0.000000 14.85600 
1 1 1  -20  -37    1 o   73.426   11.742   70.419   19.100   0.0000   0.0000   70.419   19.100  ?   ?    73.426   11.742 0.000000 11.74230 
1 1 1  -20  -37    2 o  113.957   8.6902  160.250   22.531   0.0000   0.0000  160.250   22.531  ?   ?   113.957   8.6902 0.000000 8.690220 
1 1 1  -20  -37    3 o   40.618   12.465   22.487   12.715   0.0000   0.0000   22.487   12.715  ?   ?    40.618   12.465 0.000000 12.46501 
1 1 1  -20  -37    4 o   95.060   8.6345  112.708   18.611   0.0000   0.0000  112.708   18.611  ?   ?    95.060   8.6345 0.000000 8.634470 
1 1 1  -20  -37    5 o   30.502   14.448 -14.1827   26.950   0.0000   0.0000 -14.1827   26.950  ?   ?    30.502   14.448 0.000000 14.44845 
1 1 1  -20  -37    6 o   40.623   17.628   20.382   30.424   0.0000   0.0000   20.382   30.424  ?   ?    40.623   17.628 0.000000 17.62781 
1 1 1  -20  -37    7 o   29.322   11.550   9.3614   11.410   0.0000   0.0000   9.3614   11.410  ?   ?    29.322   11.550 0.000000 11.55001 
1 1 1  -20  -37    8 o   42.189   18.112   29.943   31.448   0.0000   0.0000   29.943   31.448  ?   ?    42.189   18.112 0.000000 18.11171 
1 1 1  -20  -37    9 o   28.764   11.631   8.9150   11.877   0.0000   0.0000   8.9150   11.877  ?   ?    28.764   11.631 0.000000 11.63063 
1 1 1  -20  -37   10 o   29.880   11.810   11.068   11.965   0.0000   0.0000   11.068   11.965  ?   ?    29.880   11.810 0.000000 11.80974 
1 1 1  -20  -37   11 o   29.184   11.485   10.826   11.273   0.0000   0.0000   10.826   11.273  ?   ?    29.184   11.485 0.000000 11.48523 
1 1 1  -20  -37   12 o   33.204   11.890   16.790   11.475   0.0000   0.0000   16.790   11.475  ?   ?    33.204   11.890 0.000000 11.89005 
1 1 1  -20  -37   13 o   30.879   11.722   14.379   11.436   0.0000   0.0000   14.379   11.436  ?   ?    30.879   11.722 0.000000 11.72228 
1 1 1  -20  -37   14 o   29.526   11.421   13.151   10.993   0.0000   0.0000   13.151   10.993  ?   ?    29.526   11.421 0.000000 11.42099 
1 1 1  -20  -37   15 o   37.755   12.800   25.999   13.198   0.0000   0.0000   25.999   13.198  ?   ?    37.755   12.800 0.000000 12.79951 
1 1 1  -20  -37   16 o   23.364   11.752 -32.9362   28.319   0.0000   0.0000 -32.9362   28.319  ?   ?    23.364   11.752 0.000000 11.75151 
1 1 1  -20  -37   17 f   29.771   14.520   15.802   32.255   0.0000   0.0000   15.802   32.255  ?   ?    29.771   14.520 0.000000 14.52024 
1 1 1  -20  -36    1 o   74.744   10.326   69.742   17.222   0.0000   0.0000   69.742   17.222  ?   ?    74.744   10.326 0.000000 10.32642 
1 1 1  -20  -36    2 o   77.144   9.2749   73.389   16.074   0.0000   0.0000   73.389   16.074  ?   ?    77.144   9.2749 0.000000 9.274930 
1 1 1  -20  -36    3 o   54.515   12.464   39.484   15.237   0.0000   0.0000   39.484   15.237  ?   ?    54.515   12.464 0.000000 12.46404 
1 1 1  -20  -36    4 o   50.457   11.923   33.856   13.571   0.0000   0.0000   33.856   13.571  ?   ?    50.457   11.923 0.000000 11.92303 
1 1 1  -20  -36    5 o   58.489   11.511   45.177   14.884   0.0000   0.0000   45.177   14.884  ?   ?    58.489   11.511 0.000000 11.51058 
1 1 1  -20  -36    6 o   35.645   16.198   0.8212   28.868   0.0000   0.0000   0.8212   28.868  ?   ?    35.645   16.198 0.000000 16.19795 
1 1 1  -20  -36    7 o   87.847   20.073  130.512   39.537   0.0000   0.0000  130.512   39.537  ?   ?    87.847   20.073 0.000000 20.07280 
1 1 1  -20  -36    9 o   43.821   12.146   27.362   12.624   0.0000   0.0000   27.362   12.624  ?   ?    43.821   12.146 0.000000 12.14623 
1 1 1  -20  -36   10 o   42.414   11.144   25.287   10.974   0.0000   0.0000   25.287   10.974  ?   ?    42.414   11.144 0.000000 11.14399 
1 1 1  -20  -36   11 o   33.448   12.378   15.510   12.582   0.0000   0.0000   15.510   12.582  ?   ?    33.448   12.378 0.000000 12.37821 
1 1 1  -20  -36   12 o   36.819   12.728   20.652   13.066   0.0000   0.0000   20.652   13.066  ?   ?    36.819   12.728 0.000000 12.72787 
1 1 1  -20  -36   13 o   23.713   10.259   3.0165   10.240   0.0000   0.0000   3.0165   10.240  ?   ?    23.713   10.259 0.000000 10.25856 
1 1 1  -20  -36   14 o   17.479   8.0762  -3.5664   7.5895   0.0000   0.0000  -3.5664   7.5895  ?   ?    17.479   8.0762 0.000000 8.076206 
1 1 1  -20  -36   15 o   30.045   11.706   13.377   11.612   0.0000   0.0000   13.377   11.612  ?   ?    30.045   11.706 0.000000 11.70551 
1 1 1  -20  -36   16 o   29.186   11.219   12.940   10.559   0.0000   0.0000   12.940   10.559  ?   ?    29.186   11.219 0.000000 11.21863 
1 1 1  -20  -36   17 f   44.202   19.344   80.559   37.301   0.0000   0.0000   80.559   37.301  ?   ?    44.202   19.344 0.000000 19.34393 
1 1 1  -20  -36   18 o   20.467   10.406 -54.5524   26.245   0.0000   0.0000 -54.5524   26.245  ?   ?    20.467   10.406 0.000000 10.40635 
1 1 1  -20  -35    1 o  161.834   10.203  318.390   37.659   0.0000   0.0000  318.390   37.659  ?   ?   161.834   10.203 0.000000 10.20262 
1 1 1  -20  -35    2 o   40.672   11.980   21.058   11.924   0.0000   0.0000   21.058   11.924  ?   ?    40.672   11.980 0.000000 11.98047 
1 1 1  -20  -35    3 o   54.552   11.785   38.256   14.307   0.0000   0.0000   38.256   14.307  ?   ?    54.552   11.785 0.000000 11.78504 
1 1 1  -20  -35    4 o   38.715   13.228   18.664   14.101   0.0000   0.0000   18.664   14.101  ?   ?    38.715   13.228 0.000000 13.22815 
1 1 1  -20  -35    5 f   16.734   8.1389 -16.1122   9.9376   0.0000   0.0000 -16.1122   9.9376  ?   ?    16.734   8.1389 0.000000 8.138923 
1 1 1  -20  -35    6 o   48.358   19.231   31.774   31.912   0.0000   0.0000   31.774   31.912  ?   ?    48.358   19.231 0.000000 19.23108 
1 1 1  -20  -35    8 o  102.182   19.049  164.304   42.979   0.0000   0.0000  164.304   42.979  ?   ?   102.182   19.049 0.000000 19.04859 
1 1 1  -20  -35    9 f   42.638   18.194   22.737   31.383   0.0000   0.0000   22.737   31.383  ?   ?    42.638   18.194 0.000000 18.19359 
1 1 1  -20  -35   10 o   75.619   9.5486   73.568   16.184   0.0000   0.0000   73.568   16.184  ?   ?    75.619   9.5486 0.000000 9.548600 
1 1 1  -20  -35   11 o   39.199   11.256   21.365   10.646   0.0000   0.0000   21.365   10.646  ?   ?    39.199   11.256 0.000000 11.25625 
1 1 1  -20  -35   12 o   22.118   10.012  -2.4398   10.901   0.0000   0.0000  -2.4398   10.901  ?   ?    22.118   10.012 0.000000 10.01246 
1 1 1  -20  -35   13 o   25.524   10.490   5.7635   9.8531   0.0000   0.0000   5.7635   9.8531  ?   ?    25.524   10.490 0.000000 10.48993 
1 1 1  -20  -35   14 o   25.434   10.702   5.2294   10.606   0.0000   0.0000   5.2294   10.606  ?   ?    25.434   10.702 0.000000 10.70162 
1 1 1  -20  -35   15 o   22.668   10.080   0.8137   10.521   0.0000   0.0000   0.8137   10.521  ?   ?    22.668   10.080 0.000000 10.08035 
1 1 1  -20  -35   16 o   56.968   10.517   47.159   13.229   0.0000   0.0000   47.159   13.229  ?   ?    56.968   10.517 0.000000 10.51688 
1 1 1  -20  -35   17 o   38.838   17.565   43.174   33.458   0.0000   0.0000   43.174   33.458  ?   ?    38.838   17.565 0.000000 17.56482 
1 1 1  -20  -35   18 o   24.745   12.340 -25.7293   28.247   0.0000   0.0000 -25.7293   28.247  ?   ?    24.745   12.340 0.000000 12.34042 
1 1 1  -20  -35   19 f   30.959   14.917   16.892   31.453   0.0000   0.0000   16.892   31.453  ?   ?    30.959   14.917 0.000000 14.91692 
1 1 1  -20  -34    1 o  106.693   10.456  137.979   25.245   0.0000   0.0000  137.979   25.245  ?   ?   106.693   10.456 0.000000 10.45557 
1 1 1  -20  -34    3 o   72.482   9.9591   64.225   16.111   0.0000   0.0000   64.225   16.111  ?   ?    72.482   9.9591 0.000000 9.959053 
1 1 1  -20  -34    4 o   47.924   12.615   29.628   14.045   0.0000   0.0000   29.628   14.045  ?   ?    47.924   12.615 0.000000 12.61471 
1 1 1  -20  -34    5 o   50.349   19.434   31.648   31.779   0.0000   0.0000   31.648   31.779  ?   ?    50.349   19.434 0.000000 19.43377 
1 1 1  -20  -34    6 o   35.149   13.723   12.018   15.986   0.0000   0.0000   12.018   15.986  ?   ?    35.149   13.723 0.000000 13.72283 
1 1 1  -20  -34    7 o   31.963   12.083   10.633   12.120   0.0000   0.0000   10.633   12.120  ?   ?    31.963   12.083 0.000000 12.08282 
1 1 1  -20  -34    8 f   40.311   17.522   10.399   30.164   0.0000   0.0000   10.399   30.164  ?   ?    40.311   17.522 0.000000 17.52177 
1 1 1  -20  -34    9 o   41.355   17.883   14.694   31.094   0.0000   0.0000   14.694   31.094  ?   ?    41.355   17.883 0.000000 17.88341 
1 1 1  -20  -34   10 o   40.571   12.465   22.401   12.711   0.0000   0.0000   22.401   12.711  ?   ?    40.571   12.465 0.000000 12.46546 
1 1 1  -20  -34   11 o   68.851   10.038   61.259   15.378   0.0000   0.0000   61.259   15.378  ?   ?    68.851   10.038 0.000000 10.03803 
1 1 1  -20  -34   12 o   37.335   11.876   19.210   11.435   0.0000   0.0000   19.210   11.435  ?   ?    37.335   11.876 0.000000 11.87625 
1 1 1  -20  -34   13 o   29.053   11.715   8.5506   12.011   0.0000   0.0000   8.5506   12.011  ?   ?    29.053   11.715 0.000000 11.71463 
1 1 1  -20  -34   14 o   47.909   13.017   34.488   14.665   0.0000   0.0000   34.488   14.665  ?   ?    47.909   13.017 0.000000 13.01705 
1 1 1  -20  -34   15 o   16.004   7.7994 -13.7676   9.2539   0.0000   0.0000 -13.7676   9.2539  ?   ?    16.004   7.7994 0.000000 7.799435 
1 1 1  -20  -34   16 o   32.084   11.132   14.761   9.9978   0.0000   0.0000   14.761   9.9978  ?   ?    32.084   11.132 0.000000 11.13150 
1 1 1  -20  -34   17 o   33.495   12.003   17.320   11.696   0.0000   0.0000   17.320   11.696  ?   ?    33.495   12.003 0.000000 12.00293 
1 1 1  -20  -34   18 o   20.489   9.4156  -2.2806   10.118   0.0000   0.0000  -2.2806   10.118  ?   ?    20.489   9.4156 0.000000 9.415572 
1 1 1  -20  -34   19 o   27.735   13.626  -9.2495   29.999   0.0000   0.0000  -9.2495   29.999  ?   ?    27.735   13.626 0.000000 13.62611 
1 1 1  -20  -34   20 o   24.178   12.077 -26.3796   27.526   0.0000   0.0000 -26.3796   27.526  ?   ?    24.178   12.077 0.000000 12.07686 
1 1 1  -20  -33    1 f   25.616   10.707   2.0946   10.508   0.0000   0.0000   2.0946   10.508  ?   ?    25.616   10.707 0.000000 10.70663 
1 1 1  -20  -33    2 o   44.845   14.607   24.681   17.229   0.0000   0.0000   24.681   17.229  ?   ?    44.845   14.607 0.000000 14.60738 
1 1 1  -20  -33    3 o   27.543   12.223  -3.6118   15.391   0.0000   0.0000  -3.6118   15.391  ?   ?    27.543   12.223 0.000000 12.22328 
1 1 1  -20  -33    4 o   27.154   12.553 -12.1360   18.372   0.0000   0.0000 -12.1360   18.372  ?   ?    27.154   12.553 0.000000 12.55337 
1 1 1  -20  -33    5 o  102.745   10.707  128.859   24.850   0.0000   0.0000  128.859   24.850  ?   ?   102.745   10.707 0.000000 10.70741 
1 1 1  -20  -33    6 o   61.190   12.307   47.652   16.665   0.0000   0.0000   47.652   16.665  ?   ?    61.190   12.307 0.000000 12.30700 
1 1 1  -20  -33    7 o   72.410   9.9049   64.464   16.011   0.0000   0.0000   64.464   16.011  ?   ?    72.410   9.9049 0.000000 9.904890 
1 1 1  -20  -33    8 o   16.506   8.1806 -25.8585   11.662   0.0000   0.0000 -25.8585   11.662  ?   ?    16.506   8.1806 0.000000 8.180609 
1 1 1  -20  -33    9 o   40.968   17.727   10.292   30.591   0.0000   0.0000   10.292   30.591  ?   ?    40.968   17.727 0.000000 17.72707 
1 1 1  -20  -33   10 o   97.289   19.064  142.323   40.997   0.0000   0.0000  142.323   40.997  ?   ?    97.289   19.064 0.000000 19.06391 
1 1 1  -20  -33   11 o   35.471   11.580   16.217   10.824   0.0000   0.0000   16.217   10.824  ?   ?    35.471   11.580 0.000000 11.57975 
1 1 1  -20  -33   12 o   73.381   9.8270   68.731   16.116   0.0000   0.0000   68.731   16.116  ?   ?    73.381   9.8270 0.000000 9.827022 
1 1 1  -20  -33   13 o   47.331   12.321   31.260   13.497   0.0000   0.0000   31.260   13.497  ?   ?    47.331   12.321 0.000000 12.32092 
1 1 1  -20  -33   14 o   41.439   12.871   24.779   13.509   0.0000   0.0000   24.779   13.509  ?   ?    41.439   12.871 0.000000 12.87129 
1 1 1  -20  -33   15 o   30.448   12.003   10.701   12.332   0.0000   0.0000   10.701   12.332  ?   ?    30.448   12.003 0.000000 12.00349 
1 1 1  -20  -33   16 o   40.800   11.493   24.096   11.206   0.0000   0.0000   24.096   11.206  ?   ?    40.800   11.493 0.000000 11.49334 
1 1 1  -20  -33   17 o   21.961   9.4575   2.0542   8.6264   0.0000   0.0000   2.0542   8.6264  ?   ?    21.961   9.4575 0.000000 9.457482 
1 1 1  -20  -33   18 o   30.809   11.549   13.536   11.021   0.0000   0.0000   13.536   11.021  ?   ?    30.809   11.549 0.000000 11.54905 
1 1 1  -20  -33   19 o   18.652   8.7148  -4.8116   9.2251   0.0000   0.0000  -4.8116   9.2251  ?   ?    18.652   8.7148 0.000000 8.714842 
1 1 1  -20  -33   20 o   34.791   16.286   26.732   32.465   0.0000   0.0000   26.732   32.465  ?   ?    34.791   16.286 0.000000 16.28557 
1 1 1  -20  -33   21 o   30.319   14.680   8.4550   31.398   0.0000   0.0000   8.4550   31.398  ?   ?    30.319   14.680 0.000000 14.68049 
1 1 1  -20  -32    1 o  156.146   7.6403  285.400   27.266   0.0000   0.0000  285.400   27.266  ?   ?   156.146   7.6403 0.000000 7.640322 
1 1 1  -20  -32    2 o  122.798   7.7265  177.006   21.640   0.0000   0.0000  177.006   21.640  ?   ?   122.798   7.7265 0.000000 7.726531 
1 1 1  -20  -32    4 o   95.301   10.989  109.990   23.568   0.0000   0.0000  109.990   23.568  ?   ?    95.301   10.989 0.000000 10.98877 
1 1 1  -20  -32    5 o   88.813   8.3992   93.693   16.897   0.0000   0.0000   93.693   16.897  ?   ?    88.813   8.3992 0.000000 8.399162 
1 1 1  -20  -32    6 o  105.629   7.9848  132.129   19.192   0.0000   0.0000  132.129   19.192  ?   ?   105.629   7.9848 0.000000 7.984816 
1 1 1  -20  -32    7 o   39.041   13.531   17.901   14.771   0.0000   0.0000   17.901   14.771  ?   ?    39.041   13.531 0.000000 13.53127 
1 1 1  -20  -32    8 o   31.308   12.653   6.8919   14.047   0.0000   0.0000   6.8919   14.047  ?   ?    31.308   12.653 0.000000 12.65258 
1 1 1  -20  -32    9 f   18.548   9.0263 -20.1447   12.270   0.0000   0.0000 -20.1447   12.270  ?   ?    18.548   9.0263 0.000000 9.026329 
1 1 1  -20  -32   10 o   47.748   19.137   26.688   31.850   0.0000   0.0000   26.688   31.850  ?   ?    47.748   19.137 0.000000 19.13721 
1 1 1  -20  -32   11 o   34.078   15.746 -10.4332   28.847   0.0000   0.0000 -10.4332   28.847  ?   ?    34.078   15.746 0.000000 15.74561 
1 1 1  -20  -32   12 o   98.262   17.028  139.546   36.967   0.0000   0.0000  139.546   36.967  ?   ?    98.262   17.028 0.000000 17.02762 
1 1 1  -20  -32   13 o   44.838   12.346   27.397   13.091   0.0000   0.0000   27.397   13.091  ?   ?    44.838   12.346 0.000000 12.34596 
1 1 1  -20  -32   14 o   57.884   10.890   44.299   13.920   0.0000   0.0000   44.299   13.920  ?   ?    57.884   10.890 0.000000 10.88986 
1 1 1  -20  -32   16 o   60.858   10.778   50.142   14.487   0.0000   0.0000   50.142   14.487  ?   ?    60.858   10.778 0.000000 10.77810 
1 1 1  -20  -32   17 o   26.544   10.688   6.9482   9.9843   0.0000   0.0000   6.9482   9.9843  ?   ?    26.544   10.688 0.000000 10.68834 
1 1 1  -20  -32   18 o   24.731   10.110   5.5639   9.0894   0.0000   0.0000   5.5639   9.0894  ?   ?    24.731   10.110 0.000000 10.10962 
1 1 1  -20  -32   19 o   19.572   8.6684  -0.1163   7.7024   0.0000   0.0000  -0.1163   7.7024  ?   ?    19.572   8.6684 0.000000 8.668415 
1 1 1  -20  -32   20 o   28.500   10.635   11.270   9.3232   0.0000   0.0000   11.270   9.3232  ?   ?    28.500   10.635 0.000000 10.63459 
1 1 1  -20  -32   21 o   34.011   15.596   21.644   27.560   0.0000   0.0000   21.644   27.560  ?   ?    34.011   15.596 0.000000 15.59628 
1 1 1  -20  -32   22 f   31.229   15.034   11.664   31.779   0.0000   0.0000   11.664   31.779  ?   ?    31.229   15.034 0.000000 15.03351 
1 1 1  -20  -31    1 o   84.531   7.9906   84.059   15.301   0.0000   0.0000   84.059   15.301  ?   ?    84.531   7.9906 0.000000 7.990602 
1 1 1  -20  -31    2 o  203.086   13.028  497.958   60.336   0.0000   0.0000  497.958   60.336  ?   ?   203.086   13.028 0.000000 13.02847 
1 1 1  -20  -31    3 o   40.599   13.338   19.414   14.350   0.0000   0.0000   19.414   14.350  ?   ?    40.599   13.338 0.000000 13.33761 
1 1 1  -20  -31    4 o   89.403   10.328   95.928   20.779   0.0000   0.0000   95.928   20.779  ?   ?    89.403   10.328 0.000000 10.32838 
1 1 1  -20  -31    5 o  105.642   9.8999  133.270   23.696   0.0000   0.0000  133.270   23.696  ?   ?   105.642   9.8999 0.000000 9.899864 
1 1 1  -20  -31    6 o   55.687   11.894   38.630   14.722   0.0000   0.0000   38.630   14.722  ?   ?    55.687   11.894 0.000000 11.89399 
1 1 1  -20  -31    7 o   95.855   8.5514  109.118   18.594   0.0000   0.0000  109.118   18.594  ?   ?    95.855   8.5514 0.000000 8.551371 
1 1 1  -20  -31    8 o   60.183   11.818   45.323   15.723   0.0000   0.0000   45.323   15.723  ?   ?    60.183   11.818 0.000000 11.81809 
1 1 1  -20  -31    9 o   23.584   10.848  -8.5317   13.475   0.0000   0.0000  -8.5317   13.475  ?   ?    23.584   10.848 0.000000 10.84821 
1 1 1  -20  -31   10 o   58.545   12.430   43.854   16.167   0.0000   0.0000   43.854   16.167  ?   ?    58.545   12.430 0.000000 12.43023 
1 1 1  -20  -31   11 o   32.280   12.895   8.5015   14.412   0.0000   0.0000   8.5015   14.412  ?   ?    32.280   12.895 0.000000 12.89490 
1 1 1  -20  -31   12 o   62.887   20.747   61.445   34.707   0.0000   0.0000   61.445   34.707  ?   ?    62.887   20.747 0.000000 20.74658 
1 1 1  -20  -31   13 o   93.668   8.8473  107.666   18.772   0.0000   0.0000  107.666   18.772  ?   ?    93.668   8.8473 0.000000 8.847273 
1 1 1  -20  -31   14 o   49.386   11.254   32.213   12.456   0.0000   0.0000   32.213   12.456  ?   ?    49.386   11.254 0.000000 11.25408 
1 1 1  -20  -31   15 o   68.000   9.6569   58.934   14.631   0.0000   0.0000   58.934   14.631  ?   ?    68.000   9.6569 0.000000 9.656866 
1 1 1  -20  -31   17 o   45.535   11.760   29.163   12.362   0.0000   0.0000   29.163   12.362  ?   ?    45.535   11.760 0.000000 11.76031 
1 1 1  -20  -31   18 o   16.850   8.1362 -12.2232   9.4791   0.0000   0.0000 -12.2232   9.4791  ?   ?    16.850   8.1362 0.000000 8.136202 
1 1 1  -20  -31   19 o   24.744   10.561   3.8112   10.580   0.0000   0.0000   3.8112   10.580  ?   ?    24.744   10.561 0.000000 10.56113 
1 1 1  -20  -31   20 o   39.556   12.061   24.080   11.929   0.0000   0.0000   24.080   11.929  ?   ?    39.556   12.061 0.000000 12.06112 
1 1 1  -20  -31   21 o   60.730   10.669   53.458   14.312   0.0000   0.0000   53.458   14.312  ?   ?    60.730   10.669 0.000000 10.66895 
1 1 1  -20  -31   22 o   33.951   16.009   19.667   32.382   0.0000   0.0000   19.667   32.382  ?   ?    33.951   16.009 0.000000 16.00854 
1 1 1  -20  -31   23 o   25.828   12.795 -20.2542   28.421   0.0000   0.0000 -20.2542   28.421  ?   ?    25.828   12.795 0.000000 12.79514 
1 1 1  -20  -30    1 o  105.261   13.267  134.222   31.304   0.0000   0.0000  134.222   31.304  ?   ?   105.261   13.267 0.000000 13.26685 
1 1 1  -20  -30    2 o  156.842   9.5882  289.588   34.310   0.0000   0.0000  289.588   34.310  ?   ?   156.842   9.5882 0.000000 9.588249 
1 1 1  -20  -30    3 o  101.601   7.8955  120.980   18.245   0.0000   0.0000  120.980   18.245  ?   ?   101.601   7.8955 0.000000 7.895495 
1 1 1  -20  -30    4 o  123.416   7.4365  177.925   20.942   0.0000   0.0000  177.925   20.942  ?   ?   123.416   7.4365 0.000000 7.436467 
1 1 1  -20  -30    5 o   56.423   11.506   39.181   14.377   0.0000   0.0000   39.181   14.377  ?   ?    56.423   11.506 0.000000 11.50567 
1 1 1  -20  -30    6 o   38.639   13.290   16.914   14.240   0.0000   0.0000   16.914   14.240  ?   ?    38.639   13.290 0.000000 13.29045 
1 1 1  -20  -30    7 f   50.974   12.008   32.403   13.800   0.0000   0.0000   32.403   13.800  ?   ?    50.974   12.008 0.000000 12.00833 
1 1 1  -20  -30    8 o   63.652   11.015   49.679   15.491   0.0000   0.0000   49.679   15.491  ?   ?    63.652   11.015 0.000000 11.01473 
1 1 1  -20  -30    9 o   27.250   11.861  -1.0474   13.864   0.0000   0.0000  -1.0474   13.864  ?   ?    27.250   11.861 0.000000 11.86144 
1 1 1  -20  -30   10 o   50.547   12.213   32.383   13.992   0.0000   0.0000   32.383   13.992  ?   ?    50.547   12.213 0.000000 12.21251 
1 1 1  -20  -30   11 o   24.748   10.900  -2.0491   12.016   0.0000   0.0000  -2.0491   12.016  ?   ?    24.748   10.900 0.000000 10.89983 
1 1 1  -20  -30   12 o   71.342   10.875   63.384   17.225   0.0000   0.0000   63.384   17.225  ?   ?    71.342   10.875 0.000000 10.87533 
1 1 1  -20  -30   13 o   52.012   19.914   36.566   33.183   0.0000   0.0000   36.566   33.183  ?   ?    52.012   19.914 0.000000 19.91424 
1 1 1  -20  -30   14 o   29.582   12.327   5.0870   13.869   0.0000   0.0000   5.0870   13.869  ?   ?    29.582   12.327 0.000000 12.32742 
1 1 1  -20  -30   15 o   42.497   12.425   24.257   12.865   0.0000   0.0000   24.257   12.865  ?   ?    42.497   12.425 0.000000 12.42478 
1 1 1  -20  -30   16 o   56.047   10.456   40.847   12.941   0.0000   0.0000   40.847   12.941  ?   ?    56.047   10.456 0.000000 10.45649 
1 1 1  -20  -30   17 o   33.987   12.441   14.588   12.652   0.0000   0.0000   14.588   12.652  ?   ?    33.987   12.441 0.000000 12.44088 
1 1 1  -20  -30   18 o   20.537   9.4991  -5.7511   10.540   0.0000   0.0000  -5.7511   10.540  ?   ?    20.537   9.4991 0.000000 9.499113 
1 1 1  -20  -30   19 o   57.676   11.084   45.904   14.123   0.0000   0.0000   45.904   14.123  ?   ?    57.676   11.084 0.000000 11.08416 
1 1 1  -20  -30   20 o   16.865   7.9680  -7.0555   8.0948   0.0000   0.0000  -7.0555   8.0948  ?   ?    16.865   7.9680 0.000000 7.968019 
1 1 1  -20  -30   21 o   26.767   10.182   8.8153   8.6386   0.0000   0.0000   8.8153   8.6386  ?   ?    26.767   10.182 0.000000 10.18200 
1 1 1  -20  -30   22 o   30.601   11.898   13.400   11.979   0.0000   0.0000   13.400   11.979  ?   ?    30.601   11.898 0.000000 11.89836 
1 1 1  -20  -30   23 o   24.515   12.233 -33.3259   27.933   0.0000   0.0000 -33.3259   27.933  ?   ?    24.515   12.233 0.000000 12.23317 
1 1 1  -20  -30   24 o   52.455   21.099   99.839   38.860   0.0000   0.0000   99.839   38.860  ?   ?    52.455   21.099 0.000000 21.09888 
1 1 1  -20  -29    2 o  163.651   12.364  319.223   46.041   0.0000   0.0000  319.223   46.041  ?   ?   163.651   12.364 0.000000 12.36380 
1 1 1  -20  -29    3 o   77.722   8.2147   71.082   14.415   0.0000   0.0000   71.082   14.415  ?   ?    77.722   8.2147 0.000000 8.214747 
1 1 1  -20  -29    4 o   37.469   11.739   16.577   11.211   0.0000   0.0000   16.577   11.211  ?   ?    37.469   11.739 0.000000 11.73885 
1 1 1  -20  -29    5 o  110.740   7.8401  143.505   19.775   0.0000   0.0000  143.505   19.775  ?   ?   110.740   7.8401 0.000000 7.840085 
1 1 1  -20  -29    6 o  131.004   9.6871  202.871   28.886   0.0000   0.0000  202.871   28.886  ?   ?   131.004   9.6871 0.000000 9.687084 
1 1 1  -20  -29    7 o  171.874   9.7496  349.242   38.257   0.0000   0.0000  349.242   38.257  ?   ?   171.874   9.7496 0.000000 9.749630 
1 1 1  -20  -29    8 o   65.454   9.9711   51.705   14.490   0.0000   0.0000   51.705   14.490  ?   ?    65.454   9.9711 0.000000 9.971110 
1 1 1  -20  -29    9 o  111.677   8.3086  147.071   21.119   0.0000   0.0000  147.071   21.119  ?   ?   111.677   8.3086 0.000000 8.308641 
1 1 1  -20  -29   10 o  129.085   7.9896  196.258   23.527   0.0000   0.0000  196.258   23.527  ?   ?   129.085   7.9896 0.000000 7.989604 
1 1 1  -20  -29   11 o   32.640   12.967   8.1624   14.496   0.0000   0.0000   8.1624   14.496  ?   ?    32.640   12.967 0.000000 12.96743 
1 1 1  -20  -29   12 o   43.254   13.738   23.432   15.306   0.0000   0.0000   23.432   15.306  ?   ?    43.254   13.738 0.000000 13.73808 
1 1 1  -20  -29   13 o   29.586   11.905   6.2257   12.377   0.0000   0.0000   6.2257   12.377  ?   ?    29.586   11.905 0.000000 11.90488 
1 1 1  -20  -29   14 o   54.700   20.214   42.045   33.532   0.0000   0.0000   42.045   33.532  ?   ?    54.700   20.214 0.000000 20.21389 
1 1 1  -20  -29   15 o  128.000   8.4165  198.343   24.560   0.0000   0.0000  198.343   24.560  ?   ?   128.000   8.4165 0.000000 8.416517 
1 1 1  -20  -29   16 o   68.380   9.8995   58.972   15.067   0.0000   0.0000   58.972   15.067  ?   ?    68.380   9.8995 0.000000 9.899530 
1 1 1  -20  -29   17 o   95.528   8.7286  113.118   18.904   0.0000   0.0000  113.118   18.904  ?   ?    95.528   8.7286 0.000000 8.728627 
1 1 1  -20  -29   18 o   39.715   12.901   21.895   13.444   0.0000   0.0000   21.895   13.444  ?   ?    39.715   12.901 0.000000 12.90113 
1 1 1  -20  -29   19 o   45.994   11.820   29.602   12.530   0.0000   0.0000   29.602   12.530  ?   ?    45.994   11.820 0.000000 11.81989 
1 1 1  -20  -29   20 o   47.363   12.056   32.213   13.122   0.0000   0.0000   32.213   13.122  ?   ?    47.363   12.056 0.000000 12.05606 
1 1 1  -20  -29   21 o   26.711   10.972   6.7368   10.771   0.0000   0.0000   6.7368   10.771  ?   ?    26.711   10.972 0.000000 10.97171 
1 1 1  -20  -29   22 o   52.091   10.805   38.769   12.479   0.0000   0.0000   38.769   12.479  ?   ?    52.091   10.805 0.000000 10.80461 
1 1 1  -20  -29   23 o   37.542   17.092   28.502   32.331   0.0000   0.0000   28.502   32.331  ?   ?    37.542   17.092 0.000000 17.09210 
1 1 1  -20  -29   25 o   38.220   17.487   42.236   34.385   0.0000   0.0000   42.236   34.385  ?   ?    38.220   17.487 0.000000 17.48669 
1 1 1  -20  -28    1 o   69.536   7.8990   56.791   12.369   0.0000   0.0000   56.791   12.369  ?   ?    69.536   7.8990 0.000000 7.898996 
1 1 1  -20  -28    2 o  152.022   12.227  274.570   42.253   0.0000   0.0000  274.570   42.253  ?   ?   152.022   12.227 0.000000 12.22724 
1 1 1  -20  -28    3 o   46.702   15.851   24.939   20.243   0.0000   0.0000   24.939   20.243  ?   ?    46.702   15.851 0.000000 15.85126 
1 1 1  -20  -28    4 o  141.588   7.4724  233.249   24.168   0.0000   0.0000  233.249   24.168  ?   ?   141.588   7.4724 0.000000 7.472398 
1 1 1  -20  -28    5 o   75.253   8.4224   66.752   14.281   0.0000   0.0000   66.752   14.281  ?   ?    75.253   8.4224 0.000000 8.422421 
1 1 1  -20  -28    6 o  145.018   7.6751  245.198   25.425   0.0000   0.0000  245.198   25.425  ?   ?   145.018   7.6751 0.000000 7.675065 
1 1 1  -20  -28    7 o   61.693   12.697   46.959   17.358   0.0000   0.0000   46.959   17.358  ?   ?    61.693   12.697 0.000000 12.69655 
1 1 1  -20  -28    8 o  241.687   11.185  694.421   61.804   0.0000   0.0000  694.421   61.804  ?   ?   241.687   11.185 0.000000 11.18518 
1 1 1  -20  -28    9 o  199.843   8.1238  467.726   37.140   0.0000   0.0000  467.726   37.140  ?   ?   199.843   8.1238 0.000000 8.123786 
1 1 1  -20  -28   10 o   75.336   9.4616   67.893   15.981   0.0000   0.0000   67.893   15.981  ?   ?    75.336   9.4616 0.000000 9.461613 
1 1 1  -20  -28   11 o  129.163   8.3890  196.755   24.706   0.0000   0.0000  196.755   24.706  ?   ?   129.163   8.3890 0.000000 8.389033 
1 1 1  -20  -28   12 o   71.278   10.050   61.633   15.966   0.0000   0.0000   61.633   15.966  ?   ?    71.278   10.050 0.000000 10.04997 
1 1 1  -20  -28   13 o   52.188   13.226   34.922   15.841   0.0000   0.0000   34.922   15.841  ?   ?    52.188   13.226 0.000000 13.22613 
1 1 1  -20  -28   14 o   56.967   11.592   41.009   14.622   0.0000   0.0000   41.009   14.622  ?   ?    56.967   11.592 0.000000 11.59175 
1 1 1  -20  -28   15 o   27.732   13.501 -39.6552   27.530   0.0000   0.0000 -39.6552   27.530  ?   ?    27.732   13.501 0.000000 13.50128 
1 1 1  -20  -28   16 o   32.484   12.205   11.206   12.325   0.0000   0.0000   11.206   12.325  ?   ?    32.484   12.205 0.000000 12.20546 
1 1 1  -20  -28   17 o   34.360   15.864  -8.3677   29.205   0.0000   0.0000  -8.3677   29.205  ?   ?    34.360   15.864 0.000000 15.86432 
1 1 1  -20  -28   18 o   28.824   11.389   7.7259   11.126   0.0000   0.0000   7.7259   11.126  ?   ?    28.824   11.389 0.000000 11.38927 
1 1 1  -20  -28   19 o   42.679   12.896   25.577   13.679   0.0000   0.0000   25.577   13.679  ?   ?    42.679   12.896 0.000000 12.89573 
1 1 1  -20  -28   20 o   35.091   12.591   16.471   12.874   0.0000   0.0000   16.471   12.874  ?   ?    35.091   12.591 0.000000 12.59067 
1 1 1  -20  -28   21 o   62.462   9.7930   51.647   13.562   0.0000   0.0000   51.647   13.562  ?   ?    62.462   9.7930 0.000000 9.793050 
1 1 1  -20  -28   22 o   33.068   11.940   15.292   11.598   0.0000   0.0000   15.292   11.598  ?   ?    33.068   11.940 0.000000 11.93967 
1 1 1  -20  -28   23 o   38.786   11.751   22.702   11.348   0.0000   0.0000   22.702   11.348  ?   ?    38.786   11.751 0.000000 11.75122 
1 1 1  -20  -28   24 o   52.827   11.319   41.522   13.295   0.0000   0.0000   41.522   13.295  ?   ?    52.827   11.319 0.000000 11.31879 
1 1 1  -20  -28   25 o   44.782   19.163   60.395   34.998   0.0000   0.0000   60.395   34.998  ?   ?    44.782   19.163 0.000000 19.16324 
1 1 1  -20  -28   26 o   31.120   14.991   7.6594   31.724   0.0000   0.0000   7.6594   31.724  ?   ?    31.120   14.991 0.000000 14.99097 
1 1 1  -20  -27    1 o   58.595   8.4671   40.633   11.044   0.0000   0.0000   40.633   11.044  ?   ?    58.595   8.4671 0.000000 8.467093 
1 1 1  -20  -27    2 o  177.757   7.4134  366.420   30.143   0.0000   0.0000  366.420   30.143  ?   ?   177.757   7.4134 0.000000 7.413351 
1 1 1  -20  -27    3 o  201.098   12.481  478.936   57.257   0.0000   0.0000  478.936   57.257  ?   ?   201.098   12.481 0.000000 12.48144 
1 1 1  -20  -27    4 o   59.513   15.973   44.141   22.246   0.0000   0.0000   44.141   22.246  ?   ?    59.513   15.973 0.000000 15.97327 
1 1 1  -20  -27    5 o   98.850   7.4151  113.904   16.681   0.0000   0.0000  113.904   16.681  ?   ?    98.850   7.4151 0.000000 7.415084 
1 1 1  -20  -27    6 o   99.979   7.6916  116.714   17.493   0.0000   0.0000  116.714   17.493  ?   ?    99.979   7.6916 0.000000 7.691579 
1 1 1  -20  -27    7 o   74.123   8.6440   64.882   14.413   0.0000   0.0000   64.882   14.413  ?   ?    74.123   8.6440 0.000000 8.643983 
1 1 1  -20  -27    8 o  201.884   10.250  480.446   47.283   0.0000   0.0000  480.446   47.283  ?   ?   201.884   10.250 0.000000 10.25016 
1 1 1  -20  -27    9 o  137.559   9.7203  223.382   30.455   0.0000   0.0000  223.382   30.455  ?   ?   137.559   9.7203 0.000000 9.720273 
1 1 1  -20  -27   10 o   81.560   8.9187   78.867   16.404   0.0000   0.0000   78.867   16.404  ?   ?    81.560   8.9187 0.000000 8.918654 
1 1 1  -20  -27   11 o   55.582   10.219   37.608   12.542   0.0000   0.0000   37.608   12.542  ?   ?    55.582   10.219 0.000000 10.21921 
1 1 1  -20  -27   12 o   69.410   10.769   58.573   16.581   0.0000   0.0000   58.573   16.581  ?   ?    69.410   10.769 0.000000 10.76939 
1 1 1  -20  -27   13 o   49.045   12.589   30.344   14.224   0.0000   0.0000   30.344   14.224  ?   ?    49.045   12.589 0.000000 12.58879 
1 1 1  -20  -27   14 o  145.354   8.3287  250.335   27.636   0.0000   0.0000  250.335   27.636  ?   ?   145.354   8.3287 0.000000 8.328683 
1 1 1  -20  -27   15 o   30.692   12.534   5.9034   13.955   0.0000   0.0000   5.9034   13.955  ?   ?    30.692   12.534 0.000000 12.53419 
1 1 1  -20  -27   16 o   92.978   19.072  123.108   39.286   0.0000   0.0000  123.108   39.286  ?   ?    92.978   19.072 0.000000 19.07185 
1 1 1  -20  -27   17 o  113.880   8.6388  157.357   22.384   0.0000   0.0000  157.357   22.384  ?   ?   113.880   8.6388 0.000000 8.638750 
1 1 1  -20  -27   18 o   56.566   11.330   41.660   14.179   0.0000   0.0000   41.660   14.179  ?   ?    56.566   11.330 0.000000 11.32973 
1 1 1  -20  -27   19 o   27.606   11.328   5.4826   11.469   0.0000   0.0000   5.4826   11.469  ?   ?    27.606   11.328 0.000000 11.32848 
1 1 1  -20  -27   20 o   58.879   10.959   45.965   14.248   0.0000   0.0000   45.965   14.248  ?   ?    58.879   10.959 0.000000 10.95882 
1 1 1  -20  -27   21 o   27.457   11.292   6.1904   11.426   0.0000   0.0000   6.1904   11.426  ?   ?    27.457   11.292 0.000000 11.29157 
1 1 1  -20  -27   23 o   51.876   11.323   38.376   13.087   0.0000   0.0000   38.376   13.087  ?   ?    51.876   11.323 0.000000 11.32303 
1 1 1  -20  -27   24 o   45.129   12.071   30.980   12.731   0.0000   0.0000   30.980   12.731  ?   ?    45.129   12.071 0.000000 12.07075 
1 1 1  -20  -27   25 o   53.531   11.429   42.769   13.599   0.0000   0.0000   42.769   13.599  ?   ?    53.531   11.429 0.000000 11.42895 
1 1 1  -20  -27   26 o   30.477   14.659   0.0000   30.065   0.0000   0.0000   0.0000   30.065  ?   ?    30.477   14.659 0.000000 14.65897 
1 1 1  -20  -27   27 o   36.837   16.984   36.534   33.303   0.0000   0.0000   36.534   33.303  ?   ?    36.837   16.984 0.000000 16.98402 
1 1 1  -20  -26    1 o   70.937   7.7086   58.867   12.334   0.0000   0.0000   58.867   12.334  ?   ?    70.937   7.7086 0.000000 7.708561 
1 1 1  -20  -26    2 o   94.650   7.2873  104.163   15.690   0.0000   0.0000  104.163   15.690  ?   ?    94.650   7.2873 0.000000 7.287287 
1 1 1  -20  -26    3 o   78.123   7.5639   71.275   13.377   0.0000   0.0000   71.275   13.377  ?   ?    78.123   7.5639 0.000000 7.563924 
1 1 1  -20  -26    4 o  193.416   12.321  442.077   54.345   0.0000   0.0000  442.077   54.345  ?   ?   193.416   12.321 0.000000 12.32055 
1 1 1  -20  -26    5 o   41.738   15.448   16.945   19.598   0.0000   0.0000   16.945   19.598  ?   ?    41.738   15.448 0.000000 15.44806 
1 1 1  -20  -26    6 o  117.909   7.1087  161.523   19.126   0.0000   0.0000  161.523   19.126  ?   ?   117.909   7.1087 0.000000 7.108740 
1 1 1  -20  -26    7 o  124.122   7.2941  179.147   20.663   0.0000   0.0000  179.147   20.663  ?   ?   124.122   7.2941 0.000000 7.294120 
1 1 1  -20  -26    8 o  260.620   8.7766  792.583   52.362   0.0000   0.0000  792.583   52.362  ?   ?   260.620   8.7766 0.000000 8.776587 
1 1 1  -20  -26    9 o   47.734   13.643   27.990   15.675   0.0000   0.0000   27.990   15.675  ?   ?    47.734   13.643 0.000000 13.64297 
1 1 1  -20  -26   10 o   79.087   11.091   75.231   19.556   0.0000   0.0000   75.231   19.556  ?   ?    79.087   11.091 0.000000 11.09091 
1 1 1  -20  -26   11 o   79.115   8.4482   73.949   15.085   0.0000   0.0000   73.949   15.085  ?   ?    79.115   8.4482 0.000000 8.448245 
1 1 1  -20  -26   12 o  136.325   7.6776  217.454   23.897   0.0000   0.0000  217.454   23.897  ?   ?   136.325   7.6776 0.000000 7.677588 
1 1 1  -20  -26   13 o   49.915   13.137   31.265   15.234   0.0000   0.0000   31.265   15.234  ?   ?    49.915   13.137 0.000000 13.13694 
1 1 1  -20  -26   14 o   22.186   10.401 -12.4557   13.331   0.0000   0.0000 -12.4557   13.331  ?   ?    22.186   10.401 0.000000 10.40126 
1 1 1  -20  -26   15 o  134.741   8.0938  214.729   24.886   0.0000   0.0000  214.729   24.886  ?   ?   134.741   8.0938 0.000000 8.093827 
1 1 1  -20  -26   16 o  107.762   8.8453  139.229   21.659   0.0000   0.0000  139.229   21.659  ?   ?   107.762   8.8453 0.000000 8.845289 
1 1 1  -20  -26   17 o   30.285   14.441 -27.0872   27.829   0.0000   0.0000 -27.0872   27.829  ?   ?    30.285   14.441 0.000000 14.44141 
1 1 1  -20  -26   18 f   37.592   12.405   17.816   12.409   0.0000   0.0000   17.816   12.409  ?   ?    37.592   12.405 0.000000 12.40527 
1 1 1  -20  -26   19 o   32.352   12.627   10.447   13.532   0.0000   0.0000   10.447   13.532  ?   ?    32.352   12.627 0.000000 12.62714 
1 1 1  -20  -26   20 o  115.612   8.2081  163.928   21.613   0.0000   0.0000  163.928   21.613  ?   ?   115.612   8.2081 0.000000 8.208110 
1 1 1  -20  -26   22 o   62.469   10.382   51.721   14.346   0.0000   0.0000   51.721   14.346  ?   ?    62.469   10.382 0.000000 10.38196 
1 1 1  -20  -26   23 o   26.245   10.846   5.6909   10.611   0.0000   0.0000   5.6909   10.611  ?   ?    26.245   10.846 0.000000 10.84621 
1 1 1  -20  -26   24 o   49.510   10.891   34.600   12.024   0.0000   0.0000   34.600   12.024  ?   ?    49.510   10.891 0.000000 10.89063 
1 1 1  -20  -26   25 o   33.002   11.871   15.952   11.452   0.0000   0.0000   15.952   11.452  ?   ?    33.002   11.871 0.000000 11.87082 
1 1 1  -20  -26   26 o   35.427   16.394   18.880   31.449   0.0000   0.0000   18.880   31.449  ?   ?    35.427   16.394 0.000000 16.39416 
1 1 1  -20  -26   27 o   36.466   16.165   27.109   26.847   0.0000   0.0000   27.109   26.847  ?   ?    36.466   16.165 0.000000 16.16546 
1 1 1  -20  -26   28 o   30.789   14.408   12.338   25.375   0.0000   0.0000   12.338   25.375  ?   ?    30.789   14.408 0.000000 14.40760 
1 1 1  -20  -25    1 o  136.098   9.0912  215.586   28.202   0.0000   0.0000  215.586   28.202  ?   ?   136.098   9.0912 0.000000 9.091207 
1 1 1  -20  -25    2 o  164.049   11.876  316.160   44.361   0.0000   0.0000  316.160   44.361  ?   ?   164.049   11.876 0.000000 11.87622 
1 1 1  -20  -25    3 o  163.678   7.2910  310.126   27.289   0.0000   0.0000  310.126   27.289  ?   ?   163.678   7.2910 0.000000 7.291016 
1 1 1  -20  -25    4 o  106.953   7.2473  132.805   17.664   0.0000   0.0000  132.805   17.664  ?   ?   106.953   7.2473 0.000000 7.247256 
1 1 1  -20  -25    5 o   53.301   15.727   34.580   20.532   0.0000   0.0000   34.580   20.532  ?   ?    53.301   15.727 0.000000 15.72654 
1 1 1  -20  -25    6 o  116.484   12.514  161.546   32.893   0.0000   0.0000  161.546   32.893  ?   ?   116.484   12.514 0.000000 12.51386 
1 1 1  -20  -25    7 o  312.893   9.4376  1142.17   67.618   0.0000   0.0000  1142.17   67.618  ?   ?   312.893   9.4376 0.000000 9.437628 
1 1 1  -20  -25    8 o  180.558   7.7438  378.841   31.979   0.0000   0.0000  378.841   31.979  ?   ?   180.558   7.7438 0.000000 7.743828 
1 1 1  -20  -25    9 o  159.558   7.6867  296.115   28.034   0.0000   0.0000  296.115   28.034  ?   ?   159.558   7.6867 0.000000 7.686738 
1 1 1  -20  -25   10 f   30.367   12.382   4.6713   13.593   0.0000   0.0000   4.6713   13.593  ?   ?    30.367   12.382 0.000000 12.38195 
1 1 1  -20  -25   11 o  121.839   9.3503  174.780   25.917   0.0000   0.0000  174.780   25.917  ?   ?   121.839   9.3503 0.000000 9.350255 
1 1 1  -20  -25   12 o   87.615   8.0562   90.249   16.000   0.0000   0.0000   90.249   16.000  ?   ?    87.615   8.0562 0.000000 8.056170 
1 1 1  -20  -25   13 o   55.193   10.108   36.990   12.318   0.0000   0.0000   36.990   12.318  ?   ?    55.193   10.108 0.000000 10.10828 
1 1 1  -20  -25   14 o  110.445   8.5049  143.900   21.368   0.0000   0.0000  143.900   21.368  ?   ?   110.445   8.5049 0.000000 8.504864 
1 1 1  -20  -25   15 o  122.003   8.5962  176.143   23.888   0.0000   0.0000  176.143   23.888  ?   ?   122.003   8.5962 0.000000 8.596174 
1 1 1  -20  -25   16 o   71.868   10.967   63.467   17.497   0.0000   0.0000   63.467   17.497  ?   ?    71.868   10.967 0.000000 10.96671 
1 1 1  -20  -25   17 o   65.061   11.661   53.150   16.754   0.0000   0.0000   53.150   16.754  ?   ?    65.061   11.661 0.000000 11.66145 
1 1 1  -20  -25   18 o   85.353   19.549  105.647   37.427   0.0000   0.0000  105.647   37.427  ?   ?    85.353   19.549 0.000000 19.54908 
1 1 1  -20  -25   19 o  123.066   8.1334  182.655   22.818   0.0000   0.0000  182.655   22.818  ?   ?   123.066   8.1334 0.000000 8.133401 
1 1 1  -20  -25   20 o   68.165   20.750   76.444   35.326   0.0000   0.0000   76.444   35.326  ?   ?    68.165   20.750 0.000000 20.74965 
1 1 1  -20  -25   21 o   37.862   12.925   18.955   13.461   0.0000   0.0000   18.955   13.461  ?   ?    37.862   12.925 0.000000 12.92492 
1 1 1  -20  -25   22 o   79.525   10.599   82.643   18.841   0.0000   0.0000   82.643   18.841  ?   ?    79.525   10.599 0.000000 10.59863 
1 1 1  -20  -25   23 o   38.525   11.129   20.442   10.377   0.0000   0.0000   20.442   10.377  ?   ?    38.525   11.129 0.000000 11.12873 
1 1 1  -20  -25   24 o   55.503   10.674   42.215   13.088   0.0000   0.0000   42.215   13.088  ?   ?    55.503   10.674 0.000000 10.67407 
1 1 1  -20  -25   25 o   36.411   12.092   19.656   11.784   0.0000   0.0000   19.656   11.784  ?   ?    36.411   12.092 0.000000 12.09190 
1 1 1  -20  -25   26 o   74.165   10.719   77.707   17.696   0.0000   0.0000   77.707   17.696  ?   ?    74.165   10.719 0.000000 10.71905 
1 1 1  -20  -25   27 o   23.394   10.243   2.4464   10.470   0.0000   0.0000   2.4464   10.470  ?   ?    23.394   10.243 0.000000 10.24273 
1 1 1  -20  -25   28 o   22.189   10.770 -14.2874   17.165   0.0000   0.0000 -14.2874   17.165  ?   ?    22.189   10.770 0.000000 10.76980 
1 1 1  -20  -25   29 o   37.888   16.755   39.818   28.672   0.0000   0.0000   39.818   28.672  ?   ?    37.888   16.755 0.000000 16.75534 
1 1 1  -20  -24    1 o   94.315   7.1906  103.157   15.430   0.0000   0.0000  103.157   15.430  ?   ?    94.315   7.1906 0.000000 7.190557 
1 1 1  -20  -24    2 o   54.746   8.4662   35.450   10.283   0.0000   0.0000   35.450   10.283  ?   ?    54.746   8.4662 0.000000 8.466206 
1 1 1  -20  -24    3 o  176.611   7.4102  360.741   29.935   0.0000   0.0000  360.741   29.935  ?   ?   176.611   7.4102 0.000000 7.410191 
1 1 1  -20  -24    4 o   81.773   7.3514   77.836   13.634   0.0000   0.0000   77.836   13.634  ?   ?    81.773   7.3514 0.000000 7.351391 
1 1 1  -20  -24    5 o  133.905   7.1760  207.708   21.948   0.0000   0.0000  207.708   21.948  ?   ?   133.905   7.1760 0.000000 7.175967 
1 1 1  -20  -24    6 o  186.606   12.195  410.294   51.884   0.0000   0.0000  410.294   51.884  ?   ?   186.606   12.195 0.000000 12.19523 
1 1 1  -20  -24    7 o   49.539   15.873   28.945   20.396   0.0000   0.0000   28.945   20.396  ?   ?    49.539   15.873 0.000000 15.87266 
1 1 1  -20  -24    8 o  192.351   7.7037  429.347   33.901   0.0000   0.0000  429.347   33.901  ?   ?   192.351   7.7037 0.000000 7.703741 
1 1 1  -20  -24    9 o   52.333   9.0113   32.746   10.421   0.0000   0.0000   32.746   10.421  ?   ?    52.333   9.0113 0.000000 9.011325 
1 1 1  -20  -24   10 o  220.587   8.2190  566.188   41.490   0.0000   0.0000  566.188   41.490  ?   ?   220.587   8.2190 0.000000 8.219013 
1 1 1  -20  -24   11 o   57.407   13.154   40.680   16.939   0.0000   0.0000   40.680   16.939  ?   ?    57.407   13.154 0.000000 13.15385 
1 1 1  -20  -24   12 o  187.968   10.148  416.147   43.566   0.0000   0.0000  416.147   43.566  ?   ?   187.968   10.148 0.000000 10.14796 
1 1 1  -20  -24   13 o   16.078   7.8684 -18.4513   9.7099   0.0000   0.0000 -18.4513   9.7099  ?   ?    16.078   7.8684 0.000000 7.868430 
1 1 1  -20  -24   14 o  140.547   7.7558  230.988   24.892   0.0000   0.0000  230.988   24.892  ?   ?   140.547   7.7558 0.000000 7.755841 
1 1 1  -20  -24   15 o  102.144   8.7690  123.420   20.335   0.0000   0.0000  123.420   20.335  ?   ?   102.144   8.7690 0.000000 8.769023 
1 1 1  -20  -24   16 o   90.980   9.5324   99.055   19.586   0.0000   0.0000   99.055   19.586  ?   ?    90.980   9.5324 0.000000 9.532388 
1 1 1  -20  -24   17 o   53.538   13.111   36.620   15.961   0.0000   0.0000   36.620   15.961  ?   ?    53.538   13.111 0.000000 13.11074 
1 1 1  -20  -24   18 o   29.596   12.246   4.5792   13.547   0.0000   0.0000   4.5792   13.547  ?   ?    29.596   12.246 0.000000 12.24552 
1 1 1  -20  -24   19 o  141.258   15.640  265.729   49.799   0.0000   0.0000  265.729   49.799  ?   ?   141.258   15.640 0.000000 15.63987 
1 1 1  -20  -24   20 o   20.093   9.4354  -9.8478   11.046   0.0000   0.0000  -9.8478   11.046  ?   ?    20.093   9.4354 0.000000 9.435375 
1 1 1  -20  -24   21 o  114.942   8.1705  160.902   21.389   0.0000   0.0000  160.902   21.389  ?   ?   114.942   8.1705 0.000000 8.170537 
1 1 1  -20  -24   22 o   62.716   9.5046   49.976   13.237   0.0000   0.0000   49.976   13.237  ?   ?    62.716   9.5046 0.000000 9.504590 
1 1 1  -20  -24   23 o   56.085   11.979   43.123   14.934   0.0000   0.0000   43.123   14.934  ?   ?    56.085   11.979 0.000000 11.97926 
1 1 1  -20  -24   24 o   53.605   10.903   39.100   12.941   0.0000   0.0000   39.100   12.941  ?   ?    53.605   10.903 0.000000 10.90284 
1 1 1  -20  -24   25 o   32.903   12.407   14.456   12.760   0.0000   0.0000   14.456   12.760  ?   ?    32.903   12.407 0.000000 12.40702 
1 1 1  -20  -24   26 o   59.686   11.375   50.920   14.996   0.0000   0.0000   50.920   14.996  ?   ?    59.686   11.375 0.000000 11.37528 
1 1 1  -20  -24   27 o   38.366   12.928   23.365   13.464   0.0000   0.0000   23.365   13.464  ?   ?    38.366   12.928 0.000000 12.92778 
1 1 1  -20  -24   28 o   35.614   11.535   19.495   10.753   0.0000   0.0000   19.495   10.753  ?   ?    35.614   11.535 0.000000 11.53517 
1 1 1  -20  -24   29 o   23.672   11.646 -20.0731   22.157   0.0000   0.0000 -20.0731   22.157  ?   ?    23.672   11.646 0.000000 11.64571 
1 1 1  -20  -24   30 o   25.559   12.417  -8.0863   22.963   0.0000   0.0000  -8.0863   22.963  ?   ?    25.559   12.417 0.000000 12.41749 
1 1 1  -20  -23    1 o  101.326   7.0153  118.826   16.195   0.0000   0.0000  118.826   16.195  ?   ?   101.326   7.0153 0.000000 7.015298 
1 1 1  -20  -23    2 o  117.913   7.1232  160.809   19.165   0.0000   0.0000  160.809   19.165  ?   ?   117.913   7.1232 0.000000 7.123249 
1 1 1  -20  -23    3 o  138.048   7.1687  220.320   22.609   0.0000   0.0000  220.320   22.609  ?   ?   138.048   7.1687 0.000000 7.168730 
1 1 1  -20  -23    4 o  164.714   7.3448  313.681   27.664   0.0000   0.0000  313.681   27.664  ?   ?   164.714   7.3448 0.000000 7.344784 
1 1 1  -20  -23    5 o   31.934   9.6894   11.905   7.7115   0.0000   0.0000   11.905   7.7115  ?   ?    31.934   9.6894 0.000000 9.689362 
1 1 1  -20  -23    6 o  119.135   7.1709  164.470   19.494   0.0000   0.0000  164.470   19.494  ?   ?   119.135   7.1709 0.000000 7.170852 
1 1 1  -20  -23    7 o  189.756   12.210  423.834   52.831   0.0000   0.0000  423.834   52.831  ?   ?   189.756   12.210 0.000000 12.20969 
1 1 1  -20  -23    8 o  200.791   12.385  475.488   56.731   0.0000   0.0000  475.488   56.731  ?   ?   200.791   12.385 0.000000 12.38499 
1 1 1  -20  -23    9 o  186.303   9.8089  405.660   41.745   0.0000   0.0000  405.660   41.745  ?   ?   186.303   9.8089 0.000000 9.808903 
1 1 1  -20  -23   10 o  123.953   7.1232  178.352   20.156   0.0000   0.0000  178.352   20.156  ?   ?   123.953   7.1232 0.000000 7.123195 
1 1 1  -20  -23   11 f  211.005   8.0925  517.708   39.073   0.0000   0.0000  517.708   39.073  ?   ?   211.005   8.0925 0.000000 8.092535 
1 1 1  -20  -23   12 o  131.688   9.7181  203.858   29.131   0.0000   0.0000  203.858   29.131  ?   ?   131.688   9.7181 0.000000 9.718084 
1 1 1  -20  -23   13 o   37.319   13.333   14.583   14.421   0.0000   0.0000   14.583   14.421  ?   ?    37.319   13.333 0.000000 13.33317 
1 1 1  -20  -23   14 o   81.144   8.6713   77.771   15.880   0.0000   0.0000   77.771   15.880  ?   ?    81.144   8.6713 0.000000 8.671286 
1 1 1  -20  -23   15 o   61.394   9.0847   45.097   12.400   0.0000   0.0000   45.097   12.400  ?   ?    61.394   9.0847 0.000000 9.084665 
1 1 1  -20  -23   16 o  115.782   7.7465  157.358   20.443   0.0000   0.0000  157.358   20.443  ?   ?   115.782   7.7465 0.000000 7.746486 
1 1 1  -20  -23   17 o  112.495   8.6962  150.042   22.253   0.0000   0.0000  150.042   22.253  ?   ?   112.495   8.6962 0.000000 8.696238 
1 1 1  -20  -23   18 o   64.586   20.646   58.410   34.524   0.0000   0.0000   58.410   34.524  ?   ?    64.586   20.646 0.000000 20.64645 
1 1 1  -20  -23   19 o  112.870   10.261  155.419   26.260   0.0000   0.0000  155.419   26.260  ?   ?   112.870   10.261 0.000000 10.26065 
1 1 1  -20  -23   20 o  162.985   14.403  347.457   53.260   0.0000   0.0000  347.457   53.260  ?   ?   162.985   14.403 0.000000 14.40271 
1 1 1  -20  -23   21 o   81.919   9.7476   83.380   17.947   0.0000   0.0000   83.380   17.947  ?   ?    81.919   9.7476 0.000000 9.747622 
1 1 1  -20  -23   22 o   82.457   9.5166   85.121   17.659   0.0000   0.0000   85.121   17.659  ?   ?    82.457   9.5166 0.000000 9.516604 
1 1 1  -20  -23   23 o   43.179   11.794   25.339   12.002   0.0000   0.0000   25.339   12.002  ?   ?    43.179   11.794 0.000000 11.79371 
1 1 1  -20  -23   24 o   71.517   10.783   67.655   17.129   0.0000   0.0000   67.655   17.129  ?   ?    71.517   10.783 0.000000 10.78254 
1 1 1  -20  -23   25 f   35.169   12.598   17.019   12.884   0.0000   0.0000   17.019   12.884  ?   ?    35.169   12.598 0.000000 12.59811 
1 1 1  -20  -23   26 o   36.018   12.520   18.890   12.649   0.0000   0.0000   18.890   12.649  ?   ?    36.018   12.520 0.000000 12.51955 
1 1 1  -20  -23   27 o   73.821   9.9370   74.143   16.390   0.0000   0.0000   74.143   16.390  ?   ?    73.821   9.9370 0.000000 9.936959 
1 1 1  -20  -23   28 o   53.087   12.171   42.582   14.495   0.0000   0.0000   42.582   14.495  ?   ?    53.087   12.171 0.000000 12.17120 
1 1 1  -20  -23   29 o   23.936   10.177   4.6055   9.7601   0.0000   0.0000   4.6055   9.7601  ?   ?    23.936   10.177 0.000000 10.17742 
1 1 1  -20  -23   30 o   28.901   13.679   3.4243   24.067   0.0000   0.0000   3.4243   24.067  ?   ?    28.901   13.679 0.000000 13.67941 
1 1 1  -20  -23   31 o   38.575   16.850   41.406   28.188   0.0000   0.0000   41.406   28.188  ?   ?    38.575   16.850 0.000000 16.84996 
1 1 1  -20  -22    1 o  180.265   7.5577  375.030   31.163   0.0000   0.0000  375.030   31.163  ?   ?   180.265   7.5577 0.000000 7.557741 
1 1 1  -20  -22    2 o   88.394   7.3181   90.622   14.696   0.0000   0.0000   90.622   14.696  ?   ?    88.394   7.3181 0.000000 7.318079 
1 1 1  -20  -22    3 o  175.613   7.4106  356.075   29.767   0.0000   0.0000  356.075   29.767  ?   ?   175.613   7.4106 0.000000 7.410614 
1 1 1  -20  -22    4 o  147.155   7.2809  250.249   24.485   0.0000   0.0000  250.249   24.485  ?   ?   147.155   7.2809 0.000000 7.280868 
1 1 1  -20  -22    5 o   75.242   7.4596   65.948   12.698   0.0000   0.0000   65.948   12.698  ?   ?    75.242   7.4596 0.000000 7.459637 
1 1 1  -20  -22    6 o   44.089   9.3634   23.368   9.1713   0.0000   0.0000   23.368   9.1713  ?   ?    44.089   9.3634 0.000000 9.363443 
1 1 1  -20  -22    7 o  203.906   7.7680  481.241   36.245   0.0000   0.0000  481.241   36.245  ?   ?   203.906   7.7680 0.000000 7.768009 
1 1 1  -20  -22    8 o  304.571   14.149  1097.22   98.519   0.0000   0.0000  1097.22   98.519  ?   ?   304.571   14.149 0.000000 14.14889 
1 1 1  -20  -22    9 o  179.309   12.203  378.946   49.862   0.0000   0.0000  378.946   49.862  ?   ?   179.309   12.203 0.000000 12.20288 
1 1 1  -20  -22   10 o   63.990   8.0168   48.167   11.503   0.0000   0.0000   48.167   11.503  ?   ?    63.990   8.0168 0.000000 8.016835 
1 1 1  -20  -22   11 o  158.615   7.4002  291.873   26.834   0.0000   0.0000  291.873   26.834  ?   ?   158.615   7.4002 0.000000 7.400182 
1 1 1  -20  -22   12 o  189.884   7.9861  419.152   34.686   0.0000   0.0000  419.152   34.686  ?   ?   189.884   7.9861 0.000000 7.986085 
1 1 1  -20  -22   13 o  211.910   10.419  527.810   50.461   0.0000   0.0000  527.810   50.461  ?   ?   211.910   10.419 0.000000 10.41941 
1 1 1  -20  -22   14 o  137.504   9.7616  222.614   30.570   0.0000   0.0000  222.614   30.570  ?   ?   137.504   9.7616 0.000000 9.761557 
1 1 1  -20  -22   15 o  220.883   8.2785  569.887   41.845   0.0000   0.0000  569.887   41.845  ?   ?   220.883   8.2785 0.000000 8.278489 
1 1 1  -20  -22   16 o   26.151   10.502   4.1108   9.6126   0.0000   0.0000   4.1108   9.6126  ?   ?    26.151   10.502 0.000000 10.50231 
1 1 1  -20  -22   17 o  144.124   7.8422  243.680   25.813   0.0000   0.0000  243.680   25.813  ?   ?   144.124   7.8422 0.000000 7.842187 
1 1 1  -20  -22   18 o  159.261   10.136  303.564   36.814   0.0000   0.0000  303.564   36.814  ?   ?   159.261   10.136 0.000000 10.13608 
1 1 1  -20  -22   19 o   35.124   13.154   12.544   14.289   0.0000   0.0000   12.544   14.289  ?   ?    35.124   13.154 0.000000 13.15368 
1 1 1  -20  -22   20 o   29.491   14.056 -26.3501   26.298   0.0000   0.0000 -26.3501   26.298  ?   ?    29.491   14.056 0.000000 14.05610 
1 1 1  -20  -22   21 o   85.517   19.512  107.986   37.405   0.0000   0.0000  107.986   37.405  ?   ?    85.517   19.512 0.000000 19.51221 
1 1 1  -20  -22   22 o   54.167   11.217   38.057   13.470   0.0000   0.0000   38.057   13.470  ?   ?    54.167   11.217 0.000000 11.21737 
1 1 1  -20  -22   23 o   44.622   12.603   27.104   13.456   0.0000   0.0000   27.104   13.456  ?   ?    44.622   12.603 0.000000 12.60304 
1 1 1  -20  -22   24 o   31.825   12.209   11.351   12.489   0.0000   0.0000   11.351   12.489  ?   ?    31.825   12.209 0.000000 12.20904 
1 1 1  -20  -22   25 o   34.253   13.252   14.513   14.802   0.0000   0.0000   14.513   14.802  ?   ?    34.253   13.252 0.000000 13.25179 
1 1 1  -20  -22   26 o   30.448   12.564   9.2732   14.211   0.0000   0.0000   9.2732   14.211  ?   ?    30.448   12.564 0.000000 12.56440 
1 1 1  -20  -22   27 o   70.726   10.157   67.750   15.996   0.0000   0.0000   67.750   15.996  ?   ?    70.726   10.157 0.000000 10.15687 
1 1 1  -20  -22   28 o   60.096   11.321   51.626   15.025   0.0000   0.0000   51.626   15.025  ?   ?    60.096   11.321 0.000000 11.32128 
1 1 1  -20  -22   29 o   29.024   11.734   10.435   12.086   0.0000   0.0000   10.435   12.086  ?   ?    29.024   11.734 0.000000 11.73391 
1 1 1  -20  -22   30 o   45.378   11.557   31.995   12.054   0.0000   0.0000   31.995   12.054  ?   ?    45.378   11.557 0.000000 11.55738 
1 1 1  -20  -22   31 o   36.856   16.293   32.478   27.087   0.0000   0.0000   32.478   27.087  ?   ?    36.856   16.293 0.000000 16.29293 
1 1 1  -20  -21    1 o   43.781   13.232   22.450   14.401   22.450   14.401   0.0000   0.0000   43.781   13.232  ?   ?  0.000000 13.23205 
1 1 1  -20  -21    2 o  177.188   11.901  365.764   48.061   0.0000   0.0000  365.764   48.061  ?   ?   177.188   11.901 0.000000 11.90101 
1 1 1  -20  -21    3 o  113.000   7.2102  147.637   18.580   0.0000   0.0000  147.637   18.580  ?   ?   113.000   7.2102 0.000000 7.210179 
1 1 1  -20  -21    4 f   75.305   7.6748   66.034   13.064   0.0000   0.0000   66.034   13.064  ?   ?    75.305   7.6748 0.000000 7.674839 
1 1 1  -20  -21    5 f  283.487   8.7901  929.477   57.056   0.0000   0.0000  929.477   57.056  ?   ?   283.487   8.7901 0.000000 8.790100 
1 1 1  -20  -21    6 o  100.462   7.0492  116.905   16.131   0.0000   0.0000  116.905   16.131  ?   ?   100.462   7.0492 0.000000 7.049152 
1 1 1  -20  -21    7 o  130.234   7.1644  196.227   21.307   0.0000   0.0000  196.227   21.307  ?   ?   130.234   7.1644 0.000000 7.164399 
1 1 1  -20  -21    8 o  116.470   7.1412  157.137   18.975   0.0000   0.0000  157.137   18.975  ?   ?   116.470   7.1412 0.000000 7.141163 
1 1 1  -20  -21    9 o  114.906   12.535  156.503   32.486   0.0000   0.0000  156.503   32.486  ?   ?   114.906   12.535 0.000000 12.53547 
1 1 1  -20  -21   10 o   52.406   16.058   32.984   21.111   0.0000   0.0000   32.984   21.111  ?   ?    52.406   16.058 0.000000 16.05755 
1 1 1  -20  -21   11 o  183.186   7.5378  388.964   31.587   0.0000   0.0000  388.964   31.587  ?   ?   183.186   7.5378 0.000000 7.537832 
1 1 1  -20  -21   12 o  198.792   7.7406  458.501   35.208   0.0000   0.0000  458.501   35.208  ?   ?   198.792   7.7406 0.000000 7.740565 
1 1 1  -20  -21   13 o  174.799   7.5178  354.704   30.055   0.0000   0.0000  354.704   30.055  ?   ?   174.799   7.5178 0.000000 7.517772 
1 1 1  -20  -21   14 o   52.563   13.419   34.107   16.223   0.0000   0.0000   34.107   16.223  ?   ?    52.563   13.419 0.000000 13.41888 
1 1 1  -20  -21   15 o  202.417   10.270  482.515   47.498   0.0000   0.0000  482.515   47.498  ?   ?   202.417   10.270 0.000000 10.26965 
1 1 1  -20  -21   16 o   42.991   12.076   22.616   12.390   0.0000   0.0000   22.616   12.390  ?   ?    42.991   12.076 0.000000 12.07600 
1 1 1  -20  -21   18 o  126.364   8.1607  187.970   23.514   0.0000   0.0000  187.970   23.514  ?   ?   126.364   8.1607 0.000000 8.160711 
1 1 1  -20  -21   19 o   54.617   12.802   37.815   15.747   0.0000   0.0000   37.815   15.747  ?   ?    54.617   12.802 0.000000 12.80150 
1 1 1  -20  -21   20 o   94.370   8.6274  106.653   18.458   0.0000   0.0000  106.653   18.458  ?   ?    94.370   8.6274 0.000000 8.627361 
1 1 1  -20  -21   21 o  175.159   14.879  400.616   59.182   0.0000   0.0000  400.616   59.182  ?   ?   175.159   14.879 0.000000 14.87931 
1 1 1  -20  -21   22 o   81.321   19.927   99.933   36.853   0.0000   0.0000   99.933   36.853  ?   ?    81.321   19.927 0.000000 19.92715 
1 1 1  -20  -21   23 o  137.628   7.8676  229.056   24.719   0.0000   0.0000  229.056   24.719  ?   ?   137.628   7.8676 0.000000 7.867580 
1 1 1  -20  -21   24 o   80.572   8.5441   80.412   15.541   0.0000   0.0000   80.412   15.541  ?   ?    80.572   8.5441 0.000000 8.544149 
1 1 1  -20  -21   25 o   43.232   12.564   26.141   13.191   0.0000   0.0000   26.141   13.191  ?   ?    43.232   12.564 0.000000 12.56410 
1 1 1  -20  -21   26 o   36.015   13.434   17.516   14.875   0.0000   0.0000   17.516   14.875  ?   ?    36.015   13.434 0.000000 13.43383 
1 1 1  -20  -21   27 o   35.327   12.484   17.645   12.611   0.0000   0.0000   17.645   12.611  ?   ?    35.327   12.484 0.000000 12.48385 
1 1 1  -20  -21   28 o   73.903   9.7910   73.271   16.180   0.0000   0.0000   73.271   16.180  ?   ?    73.903   9.7910 0.000000 9.791013 
1 1 1  -20  -21   29 o   27.810   11.045   9.0051   10.512   0.0000   0.0000   9.0051   10.512  ?   ?    27.810   11.045 0.000000 11.04457 
1 1 1  -20  -21   30 o   32.655   11.539   16.049   10.774   0.0000   0.0000   16.049   10.774  ?   ?    32.655   11.539 0.000000 11.53879 
1 1 1  -20  -21   31 o   34.832   11.555   19.268   10.761   0.0000   0.0000   19.268   10.761  ?   ?    34.832   11.555 0.000000 11.55457 
1 1 1  -20  -21   32 o   19.739   9.9838 -49.6095   22.128   0.0000   0.0000 -49.6095   22.128  ?   ?    19.739   9.9838 0.000000 9.983832 
1 1 1  -20  -20    1 o  282.280   12.547  925.333   80.990  925.333   80.990   0.0000   0.0000  282.280   12.547  ?   ?  0.000000 12.54704 
1 1 1  -20  -20    2 o  363.941   14.539  1544.98  121.056  1544.98  121.056   0.0000   0.0000  363.941   14.539  ?   ?  0.000000 14.53895 
1 1 1  -20  -20    3 o  100.645   8.0272  117.441   18.367  131.994   23.806   96.034   28.872  106.446   9.8679   89.682   14.541 16.76361 17.57290 
1 1 1  -20  -20    4 o  175.329   11.955  358.306   47.763   0.0000   0.0000  358.306   47.763  ?   ?   175.329   11.955 0.000000 11.95496 
1 1 1  -20  -20    5 o  132.395   7.2189  202.480   21.827   0.0000   0.0000  202.480   21.827  ?   ?   132.395   7.2189 0.000000 7.218862 
1 1 1  -20  -20    6 o  193.718   7.6376  433.342   33.851   0.0000   0.0000  433.342   33.851  ?   ?   193.718   7.6376 0.000000 7.637555 
1 1 1  -20  -20    7 o  152.926   7.2565  270.231   25.367   0.0000   0.0000  270.231   25.367  ?   ?   152.926   7.2565 0.000000 7.256485 
1 1 1  -20  -20    8 o  165.581   7.3986  316.966   28.013   0.0000   0.0000  316.966   28.013  ?   ?   165.581   7.3986 0.000000 7.398633 
1 1 1  -20  -20    9 o  266.654   8.5717  823.814   52.330   0.0000   0.0000  823.814   52.330  ?   ?   266.654   8.5717 0.000000 8.571696 
1 1 1  -20  -20   11 o   94.104   13.500  106.283   28.291   0.0000   0.0000  106.283   28.291  ?   ?    94.104   13.500 0.000000 13.50041 
1 1 1  -20  -20   12 o  268.100   8.6756  835.011   53.251   0.0000   0.0000  835.011   53.251  ?   ?   268.100   8.6756 0.000000 8.675617 
1 1 1  -20  -20   13 o  119.633   7.2918  166.187   19.903   0.0000   0.0000  166.187   19.903  ?   ?   119.633   7.2918 0.000000 7.291752 
1 1 1  -20  -20   14 o   95.748   7.7990  106.994   16.970   0.0000   0.0000  106.994   16.970  ?   ?    95.748   7.7990 0.000000 7.799027 
1 1 1  -20  -20   15 o   55.936   13.121   38.590   16.533   0.0000   0.0000   38.590   16.533  ?   ?    55.936   13.121 0.000000 13.12122 
1 1 1  -20  -20   17 o  130.740   7.6787  199.615   22.913   0.0000   0.0000  199.615   22.913  ?   ?   130.740   7.6787 0.000000 7.678735 
1 1 1  -20  -20   18 o   96.434   8.0459  109.433   17.625   0.0000   0.0000  109.433   17.625  ?   ?    96.434   8.0459 0.000000 8.045925 
1 1 1  -20  -20   19 o  193.020   8.3413  438.659   36.822   0.0000   0.0000  438.659   36.822  ?   ?   193.020   8.3413 0.000000 8.341301 
1 1 1  -20  -20   20 o  144.318   8.2004  246.542   27.019   0.0000   0.0000  246.542   27.019  ?   ?   144.318   8.2004 0.000000 8.200388 
1 1 1  -20  -20   21 o  223.070   8.7216  594.549   44.514   0.0000   0.0000  594.549   44.514  ?   ?   223.070   8.7216 0.000000 8.721612 
1 1 1  -20  -20   22 f  134.212   15.677  240.532   47.326   0.0000   0.0000  240.532   47.326  ?   ?   134.212   15.677 0.000000 15.67667 
1 1 1  -20  -20   24 o   32.907   11.847   12.846   11.408   0.0000   0.0000   12.846   11.408  ?   ?    32.907   11.847 0.000000 11.84662 
1 1 1  -20  -20   25 o   29.501   11.728   8.1992   11.866   0.0000   0.0000   8.1992   11.866  ?   ?    29.501   11.728 0.000000 11.72841 
1 1 1  -20  -20   26 o   17.078   8.3972 -20.6402   11.470   0.0000   0.0000 -20.6402   11.470  ?   ?    17.078   8.3972 0.000000 8.397247 
1 1 1  -20  -20   27 o   41.933   13.889   26.443   15.551   0.0000   0.0000   26.443   15.551  ?   ?    41.933   13.889 0.000000 13.88946 
1 1 1  -20  -20   28 o   23.509   10.113   2.3226   9.8416   0.0000   0.0000   2.3226   9.8416  ?   ?    23.509   10.113 0.000000 10.11282 
1 1 1  -20  -20   29 o   43.027   12.549   28.001   13.138   0.0000   0.0000   28.001   13.138  ?   ?    43.027   12.549 0.000000 12.54883 
1 1 1  -20  -20   30 o   25.571   11.053   4.4114   11.865   0.0000   0.0000   4.4114   11.865  ?   ?    25.571   11.053 0.000000 11.05253 
1 1 1  -20  -20   31 o   34.607   11.491   18.494   10.643   0.0000   0.0000   18.494   10.643  ?   ?    34.607   11.491 0.000000 11.49130 
1 1 1  -20  -20   32 o   21.243   9.4394   0.8751   9.2075   0.0000   0.0000   0.8751   9.2075  ?   ?    21.243   9.4394 0.000000 9.439379 
1 1 1  -20  -19    1 o  328.786   13.632  1255.65  102.524  1255.65  102.524   0.0000   0.0000  328.786   13.632  ?   ?  0.000000 13.63187 
1 1 1  -20  -19    2 o   68.361   11.964   55.620   18.066   55.620   18.066   0.0000   0.0000   68.361   11.964  ?   ?  0.000000 11.96370 
1 1 1  -20  -19    3 o  258.057   12.023  772.980   70.929  772.980   70.929   0.0000   0.0000  258.057   12.023  ?   ?  0.000000 12.02277 
1 1 1  -20  -19    4 o   46.754   11.539   26.312   12.291   18.944   15.075   40.924   21.230   41.328   13.674   58.200   15.597 -16.87154 20.74247 
1 1 1  -20  -19    5 o  223.462   12.401  581.475   63.277   0.0000   0.0000  581.475   63.277  ?   ?   223.462   12.401 0.000000 12.40074 
1 1 1  -20  -19    6 o  297.273   8.9915  1021.27   61.205   0.0000   0.0000  1021.27   61.205  ?   ?   297.273   8.9915 0.000000 8.991484 
1 1 1  -20  -19    7 o  158.502   7.3416  290.121   26.604   0.0000   0.0000  290.121   26.604  ?   ?   158.502   7.3416 0.000000 7.341560 
1 1 1  -20  -19    8 o  118.644   7.1808  162.844   19.439   0.0000   0.0000  162.844   19.439  ?   ?   118.644   7.1808 0.000000 7.180775 
1 1 1  -20  -19    9 o  482.030   12.411  2714.17  137.032   0.0000   0.0000  2714.17  137.032  ?   ?   482.030   12.411 0.000000 12.41108 
1 1 1  -20  -19   10 o  105.661   7.2592  129.449   17.476   0.0000   0.0000  129.449   17.476  ?   ?   105.661   7.2592 0.000000 7.259150 
1 1 1  -20  -19   11 o  198.783   12.307  464.343   55.808   0.0000   0.0000  464.343   55.808  ?   ?   198.783   12.307 0.000000 12.30701 
1 1 1  -20  -19   12 o   96.244   13.352  110.967   28.666   0.0000   0.0000  110.967   28.666  ?   ?    96.244   13.352 0.000000 13.35172 
1 1 1  -20  -19   13 o  138.408   7.2499  222.065   22.923   0.0000   0.0000  222.065   22.923  ?   ?   138.408   7.2499 0.000000 7.249912 
1 1 1  -20  -19   14 o  190.045   7.9094  419.289   34.383   0.0000   0.0000  419.289   34.383  ?   ?   190.045   7.9094 0.000000 7.909413 
1 1 1  -20  -19   15 o   85.831   14.589   90.065   27.680   0.0000   0.0000   90.065   27.680  ?   ?    85.831   14.589 0.000000 14.58917 
1 1 1  -20  -19   16 o  111.056   9.3934  145.056   23.691   0.0000   0.0000  145.056   23.691  ?   ?   111.056   9.3934 0.000000 9.393436 
1 1 1  -20  -19   17 o   64.544   12.324   50.961   17.570   0.0000   0.0000   50.961   17.570  ?   ?    64.544   12.324 0.000000 12.32404 
1 1 1  -20  -19   18 o  161.522   7.8645  304.871   29.033   0.0000   0.0000  304.871   29.033  ?   ?   161.522   7.8645 0.000000 7.864537 
1 1 1  -20  -19   19 o   21.741   9.6893  -3.3851   9.7756   0.0000   0.0000  -3.3851   9.7756  ?   ?    21.741   9.6893 0.000000 9.689332 
1 1 1  -20  -19   20 o   20.291   9.5905 -12.6700   11.751   0.0000   0.0000 -12.6700   11.751  ?   ?    20.291   9.5905 0.000000 9.590509 
1 1 1  -20  -19   21 o   89.462   8.8793   96.015   17.970   0.0000   0.0000   96.015   17.970  ?   ?    89.462   8.8793 0.000000 8.879265 
1 1 1  -20  -19   22 o  105.191   8.0216  132.217   19.198   0.0000   0.0000  132.217   19.198  ?   ?   105.191   8.0216 0.000000 8.021613 
1 1 1  -20  -19   23 o   56.673   17.894   46.285   25.999   0.0000   0.0000   46.285   25.999  ?   ?    56.673   17.894 0.000000 17.89361 
1 1 1  -20  -19   24 o   68.661   17.847   70.126   28.347   0.0000   0.0000   70.126   28.347  ?   ?    68.661   17.847 0.000000 17.84736 
1 1 1  -20  -19   25 o   23.414   10.143   0.4884   10.036   0.0000   0.0000   0.4884   10.036  ?   ?    23.414   10.143 0.000000 10.14251 
1 1 1  -20  -19   26 o   78.973   9.2267   78.912   16.390   0.0000   0.0000   78.912   16.390  ?   ?    78.973   9.2267 0.000000 9.226745 
1 1 1  -20  -19   27 o   50.611   12.356   36.149   14.208   0.0000   0.0000   36.149   14.208  ?   ?    50.611   12.356 0.000000 12.35565 
1 1 1  -20  -19   28 o   27.951   11.962   5.0728   13.641   0.0000   0.0000   5.0728   13.641  ?   ?    27.951   11.962 0.000000 11.96248 
1 1 1  -20  -19   29 o   32.449   12.121   14.042   12.119   0.0000   0.0000   14.042   12.119  ?   ?    32.449   12.121 0.000000 12.12129 
1 1 1  -20  -19   30 o   28.265   10.998   9.6405   10.240   0.0000   0.0000   9.6405   10.240  ?   ?    28.265   10.998 0.000000 10.99799 
1 1 1  -20  -19   31 o   0.0000   0.0000   10.994 52658.27   0.0000   0.0000   10.994 52658.27  ?   ?    0.0000   0.0000 0.000000 0.000000 
1 1 1  -20  -19   32 o   33.362   11.337   17.035   10.356   0.0000   0.0000   17.035   10.356  ?   ?    33.362   11.337 0.000000 11.33734 
1 1 1  -20  -18    1 o   38.470   10.137   17.674   9.0640   22.350   11.220   8.8912   15.378   43.208   11.227   34.802   13.495 8.406120 17.55473 
1 1 1  -20  -18    2 o  218.286   11.264  551.766   56.174  551.766   56.174   0.0000   0.0000  218.286   11.264  ?   ?  0.000000 11.26372 
1 1 1  -20  -18    3 o  282.475   12.552  925.780   81.077  925.780   81.077   0.0000   0.0000  282.475   12.552  ?   ?  0.000000 12.55168 
1 1 1  -20  -18    4 o  229.232   11.461  609.384   60.034  609.384   60.034   0.0000   0.0000  229.232   11.461  ?   ?  0.000000 11.46057 
1 1 1  -20  -18    5 o  319.593   9.6357  1180.09   70.515  1126.85   97.355  1238.85  102.274  311.039   13.687  326.150   13.709 -15.11020 19.37222 
1 1 1  -20  -18    6 o  237.308   8.1760  649.809   44.412   0.0000   0.0000  649.809   44.412  ?   ?   237.308   8.1760 0.000000 8.176040 
1 1 1  -20  -18    7 o  273.294   8.7402  862.808   54.688   0.0000   0.0000  862.808   54.688  ?   ?   273.294   8.7402 0.000000 8.740155 
1 1 1  -20  -18    8 o  425.955   11.245  2107.14  109.704   0.0000   0.0000  2107.14  109.704  ?   ?   425.955   11.245 0.000000 11.24451 
1 1 1  -20  -18    9 o  126.169   7.1430  184.057   20.576   0.0000   0.0000  184.057   20.576  ?   ?   126.169   7.1430 0.000000 7.142972 
1 1 1  -20  -18   10 o  177.171   7.4899  362.854   30.352   0.0000   0.0000  362.854   30.352  ?   ?   177.171   7.4899 0.000000 7.489899 
1 1 1  -20  -18   11 o  148.171   7.1874  253.936   24.341   0.0000   0.0000  253.936   24.341  ?   ?   148.171   7.1874 0.000000 7.187418 
1 1 1  -20  -18   13 o  117.841   12.537  164.686   33.348   0.0000   0.0000  164.686   33.348  ?   ?   117.841   12.537 0.000000 12.53691 
1 1 1  -20  -18   14 o  187.120   12.372  413.024   52.774   0.0000   0.0000  413.024   52.774  ?   ?   187.120   12.372 0.000000 12.37218 
1 1 1  -20  -18   15 o  145.086   9.7250  246.405   32.159   0.0000   0.0000  246.405   32.159  ?   ?   145.086   9.7250 0.000000 9.725012 
1 1 1  -20  -18   16 o  166.432   7.6281  321.826   29.026   0.0000   0.0000  321.826   29.026  ?   ?   166.432   7.6281 0.000000 7.628057 
1 1 1  -20  -18   17 o   38.209   13.351   15.773   14.396   0.0000   0.0000   15.773   14.396  ?   ?    38.209   13.351 0.000000 13.35136 
1 1 1  -20  -18   18 o  142.577   9.7313  239.532   31.616   0.0000   0.0000  239.532   31.616  ?   ?   142.577   9.7313 0.000000 9.731305 
1 1 1  -20  -18   19 o   96.178   7.8562  108.619   17.171   0.0000   0.0000  108.619   17.171  ?   ?    96.178   7.8562 0.000000 7.856186 
1 1 1  -20  -18   20 o  165.239   8.0343  320.758   30.343   0.0000   0.0000  320.758   30.343  ?   ?   165.239   8.0343 0.000000 8.034272 
1 1 1  -20  -18   21 o   58.495   10.708   42.239   13.829   0.0000   0.0000   42.239   13.829  ?   ?    58.495   10.708 0.000000 10.70757 
1 1 1  -20  -18   22 o  121.083   7.9416  174.264   21.922   0.0000   0.0000  174.264   21.922  ?   ?   121.083   7.9416 0.000000 7.941558 
1 1 1  -20  -18   23 o   52.424   11.014   34.907   12.815   0.0000   0.0000   34.907   12.815  ?   ?    52.424   11.014 0.000000 11.01402 
1 1 1  -20  -18   24 o   58.762   17.553   50.381   25.452   0.0000   0.0000   50.381   25.452  ?   ?    58.762   17.553 0.000000 17.55323 
1 1 1  -20  -18   25 o   65.455   17.552   64.343   26.875   0.0000   0.0000   64.343   26.875  ?   ?    65.455   17.552 0.000000 17.55160 
1 1 1  -20  -18   26 o   68.735   9.3276   59.636   14.319   0.0000   0.0000   59.636   14.319  ?   ?    68.735   9.3276 0.000000 9.327646 
1 1 1  -20  -18   27 o   28.147   11.228   7.4704   10.910   0.0000   0.0000   7.4704   10.910  ?   ?    28.147   11.228 0.000000 11.22766 
1 1 1  -20  -18   28 o   44.031   13.682   28.878   15.264   0.0000   0.0000   28.878   15.264  ?   ?    44.031   13.682 0.000000 13.68248 
1 1 1  -20  -18   29 o   30.128   12.327   9.3312   13.530   0.0000   0.0000   9.3312   13.530  ?   ?    30.128   12.327 0.000000 12.32705 
1 1 1  -20  -18   30 o   34.055   12.288   16.440   12.283   0.0000   0.0000   16.440   12.283  ?   ?    34.055   12.288 0.000000 12.28824 
1 1 1  -20  -18   31 f   41.430   11.465   25.591   11.258   0.0000   0.0000   25.591   11.258  ?   ?    41.430   11.465 0.000000 11.46467 
1 1 1  -20  -18   32 o   43.631   11.346   28.761   11.454   0.0000   0.0000   28.761   11.454  ?   ?    43.631   11.346 0.000000 11.34627 
1 1 1  -20  -17    1 o   53.893   8.9682   34.312   10.691   25.919   13.888   46.516   16.748   46.610   12.669   62.428   12.140 -15.81799 17.54634 
1 1 1  -20  -17    2 o   64.698   8.4773   48.978   12.271   52.394   15.456   43.154   20.182   66.624   10.464   59.838   14.797 6.786465 18.12289 
1 1 1  -20  -17    3 o  193.894   10.886  435.246   48.191  435.246   48.191   0.0000   0.0000  193.894   10.886  ?   ?  0.000000 10.88560 
1 1 1  -20  -17    4 o  218.471   11.274  552.958   56.271  552.958   56.271   0.0000   0.0000  218.471   11.274  ?   ?  0.000000 11.27366 
1 1 1  -20  -17    5 o   60.944   12.410   44.555   16.748   44.555   16.748   0.0000   0.0000   60.944   12.410  ?   ?  0.000000 12.40965 
1 1 1  -20  -17    6 o  385.372   10.751  1718.37   94.889  1619.67  131.978  1823.99  136.525  372.253   15.499  395.266   15.095 -23.01291 21.63512 
1 1 1  -20  -17    7 o  225.052   12.422  589.577   63.841   0.0000   0.0000  589.577   63.841  ?   ?   225.052   12.422 0.000000 12.42240 
1 1 1  -20  -17    8 o  187.457   7.6856  405.581   32.958   0.0000   0.0000  405.581   32.958  ?   ?   187.457   7.6856 0.000000 7.685627 
1 1 1  -20  -17    9 o  296.721   8.9288  1018.11   60.666   0.0000   0.0000  1018.11   60.666  ?   ?   296.721   8.9288 0.000000 8.928837 
1 1 1  -20  -17   10 f   69.475   7.7359   56.362   12.112   0.0000   0.0000   56.362   12.112  ?   ?    69.475   7.7359 0.000000 7.735857 
1 1 1  -20  -17   11 o  239.077   8.1251  661.144   44.467   0.0000   0.0000  661.144   44.467  ?   ?   239.077   8.1251 0.000000 8.125068 
1 1 1  -20  -17   12 o  111.681   12.504  147.604   31.464   0.0000   0.0000  147.604   31.464  ?   ?   111.681   12.504 0.000000 12.50377 
1 1 1  -20  -17   13 o  329.877   14.763  1288.43  111.357   0.0000   0.0000  1288.43  111.357  ?   ?   329.877   14.763 0.000000 14.76275 
1 1 1  -20  -17   14 o  112.418   8.9540  147.521   22.885   0.0000   0.0000  147.521   22.885  ?   ?   112.418   8.9540 0.000000 8.953964 
1 1 1  -20  -17   15 o   32.540   9.3985   12.583   7.4019   0.0000   0.0000   12.583   7.4019  ?   ?    32.540   9.3985 0.000000 9.398457 
1 1 1  -20  -17   16 o  246.982   8.4301  709.110   47.661   0.0000   0.0000  709.110   47.661  ?   ?   246.982   8.4301 0.000000 8.430113 
1 1 1  -20  -17   17 o  193.265   7.9916  434.453   35.331   0.0000   0.0000  434.453   35.331  ?   ?   193.265   7.9916 0.000000 7.991643 
1 1 1  -20  -17   18 o  136.967   9.7088  220.645   30.287   0.0000   0.0000  220.645   30.287  ?   ?   136.967   9.7088 0.000000 9.708757 
1 1 1  -20  -17   19 o   28.733   11.327   5.8891   10.981   0.0000   0.0000   5.8891   10.981  ?   ?    28.733   11.327 0.000000 11.32684 
1 1 1  -20  -17   20 o   73.793   8.3815   64.561   13.928   0.0000   0.0000   64.561   13.928  ?   ?    73.793   8.3815 0.000000 8.381463 
1 1 1  -20  -17   21 o   98.713   7.7629  114.937   17.426   0.0000   0.0000  114.937   17.426  ?   ?    98.713   7.7629 0.000000 7.762906 
1 1 1  -20  -17   22 o  153.919   7.8406  280.121   27.575   0.0000   0.0000  280.121   27.575  ?   ?   153.919   7.8406 0.000000 7.840644 
1 1 1  -20  -17   23 o   57.164   10.802   40.989   13.638   0.0000   0.0000   40.989   13.638  ?   ?    57.164   10.802 0.000000 10.80244 
1 1 1  -20  -17   24 o   46.285   11.516   27.706   12.170   0.0000   0.0000   27.706   12.170  ?   ?    46.285   11.516 0.000000 11.51621 
1 1 1  -20  -17   25 o   48.148   16.865   32.489   22.981   0.0000   0.0000   32.489   22.981  ?   ?    48.148   16.865 0.000000 16.86542 
1 1 1  -20  -17   26 o   42.159   16.212   23.037   22.059   0.0000   0.0000   23.037   22.059  ?   ?    42.159   16.212 0.000000 16.21244 
1 1 1  -20  -17   27 o   18.396   8.7442 -10.4732   10.039   0.0000   0.0000 -10.4732   10.039  ?   ?    18.396   8.7442 0.000000 8.744177 
1 1 1  -20  -17   28 o   15.999   7.6764 -10.1061   8.1294   0.0000   0.0000 -10.1061   8.1294  ?   ?    15.999   7.6764 0.000000 7.676446 
1 1 1  -20  -17   29 o   34.961   13.020   16.453   13.962   0.0000   0.0000   16.453   13.962  ?   ?    34.961   13.020 0.000000 13.02005 
1 1 1  -20  -17   30 o   39.729   12.466   23.201   12.639   0.0000   0.0000   23.201   12.639  ?   ?    39.729   12.466 0.000000 12.46643 
1 1 1  -20  -17   31 o   26.882   11.151   6.8353   11.274   0.0000   0.0000   6.8353   11.274  ?   ?    26.882   11.151 0.000000 11.15090 
1 1 1  -20  -17   32 o   32.189   11.749   15.105   11.271   0.0000   0.0000   15.105   11.271  ?   ?    32.189   11.749 0.000000 11.74864 
1 1 1  -20  -17   33 o   28.551   13.247   1.1525   20.739   0.0000   0.0000   1.1525   20.739  ?   ?    28.551   13.247 0.000000 13.24716 
1 1 1  -20  -16    1 o  308.157   9.3638  1093.67   66.072  1085.87   92.279  1101.87   94.646  306.343   13.171  308.543   13.413 -2.199860 18.79836 
1 1 1  -20  -16    2 o  345.458   9.9875  1375.64   79.013  1368.17  110.305  1383.52  113.234  343.580   14.034  345.424   14.331 -1.843933 20.05807 
1 1 1  -20  -16    3 o  579.277   14.412  3888.42  191.385  3660.09  268.977  4122.56  272.375  558.223   21.057  593.141   20.060 -34.91852 29.08248 
1 1 1  -20  -16    4 f  470.181   17.410  2581.62  187.337  2581.62  187.337   0.0000   0.0000  470.181   17.410  ?   ?  0.000000 17.41044 
1 1 1  -20  -16    5 o  228.793   11.481  606.494   60.027  606.494   60.027   0.0000   0.0000  228.793   11.481  ?   ?  0.000000 11.48138 
1 1 1  -20  -16    6 o  148.646   10.406  256.381   35.236  256.381   35.236   0.0000   0.0000  148.646   10.406  ?   ?  0.000000 10.40597 
1 1 1  -20  -16    7 o  150.434   7.7626  261.247   26.680  257.622   35.592  265.896   40.307  148.946   10.491  151.090   11.729 -2.143951 15.73623 
1 1 1  -20  -16    8 o  137.995   7.8042  220.047   24.588  222.121   32.526  217.280   37.560  138.229   10.339  136.343   12.144 1.885529 15.94908 
1 1 1  -20  -16    9 f   95.081   7.5763  104.813   16.378   0.0000   0.0000  104.813   16.378  ?   ?    95.081   7.5763 0.000000 7.576338 
1 1 1  -20  -16   10 o  291.362   9.0895  982.110   60.638   0.0000   0.0000  982.110   60.638  ?   ?   291.362   9.0895 0.000000 9.089538 
1 1 1  -20  -16   11 o  174.341   7.4769  351.198   29.813   0.0000   0.0000  351.198   29.813  ?   ?   174.341   7.4769 0.000000 7.476887 
1 1 1  -20  -16   12 o  242.577   8.3038  680.945   46.109   0.0000   0.0000  680.945   46.109  ?   ?   242.577   8.3038 0.000000 8.303802 
1 1 1  -20  -16   14 o  332.430   14.848  1309.01  112.866   0.0000   0.0000  1309.01  112.866  ?   ?   332.430   14.848 0.000000 14.84780 
1 1 1  -20  -16   15 f  156.338   7.4817  283.198   26.737   0.0000   0.0000  283.198   26.737  ?   ?   156.338   7.4817 0.000000 7.481749 
1 1 1  -20  -16   16 o  131.385   7.3343  200.271   22.003   0.0000   0.0000  200.271   22.003  ?   ?   131.385   7.3343 0.000000 7.334307 
1 1 1  -20  -16   17 o   87.360   8.0641   89.283   15.968   0.0000   0.0000   89.283   15.968  ?   ?    87.360   8.0641 0.000000 8.064132 
1 1 1  -20  -16   18 f   31.512   11.177   10.243   10.117   0.0000   0.0000   10.243   10.117  ?   ?    31.512   11.177 0.000000 11.17739 
1 1 1  -20  -16   19 o  182.826   10.036  393.664   41.903   0.0000   0.0000  393.664   41.903  ?   ?   182.826   10.036 0.000000 10.03631 
1 1 1  -20  -16   20 o   98.837   7.8830  114.653   17.713   0.0000   0.0000  114.653   17.713  ?   ?    98.837   7.8830 0.000000 7.882982 
1 1 1  -20  -16   21 o  113.777   7.9506  152.347   20.607   0.0000   0.0000  152.347   20.607  ?   ?   113.777   7.9506 0.000000 7.950633 
1 1 1  -20  -16   22 o   25.001   10.514   1.7079   10.230   0.0000   0.0000   1.7079   10.230  ?   ?    25.001   10.514 0.000000 10.51435 
1 1 1  -20  -16   23 o   79.510   8.5812   75.996   15.394   0.0000   0.0000   75.996   15.394  ?   ?    79.510   8.5812 0.000000 8.581202 
1 1 1  -20  -16   24 o   20.087   9.1657  -5.1295   9.3646   0.0000   0.0000  -5.1295   9.3646  ?   ?    20.087   9.1657 0.000000 9.165711 
1 1 1  -20  -16   25 o   66.451   8.6919   54.136   12.924   0.0000   0.0000   54.136   12.924  ?   ?    66.451   8.6919 0.000000 8.691940 
1 1 1  -20  -16   26 o   33.629   14.385   6.1068   19.708   0.0000   0.0000   6.1068   19.708  ?   ?    33.629   14.385 0.000000 14.38526 
1 1 1  -20  -16   27 o   48.315   17.005   35.289   23.382   0.0000   0.0000   35.289   23.382  ?   ?    48.315   17.005 0.000000 17.00526 
1 1 1  -20  -16   28 o   26.608   10.980   5.1623   10.853   0.0000   0.0000   5.1623   10.853  ?   ?    26.608   10.980 0.000000 10.98005 
1 1 1  -20  -16   29 o   63.324   9.6012   52.195   13.501   0.0000   0.0000   52.195   13.501  ?   ?    63.324   9.6012 0.000000 9.601224 
1 1 1  -20  -16   30 o   48.340   13.587   35.162   15.680   0.0000   0.0000   35.162   15.680  ?   ?    48.340   13.587 0.000000 13.58736 
1 1 1  -20  -16   31 o   23.640   10.286   1.9262   10.418   0.0000   0.0000   1.9262   10.418  ?   ?    23.640   10.286 0.000000 10.28625 
1 1 1  -20  -16   32 o   35.900   12.263   19.539   12.118   0.0000   0.0000   19.539   12.118  ?   ?    35.900   12.263 0.000000 12.26308 
1 1 1  -20  -16   33 o   17.470   8.2215  -6.2547   8.4672   0.0000   0.0000  -6.2547   8.4672  ?   ?    17.470   8.2215 0.000000 8.221476 
1 1 1  -20  -15    1 o  506.472   12.962  2961.56  150.368  2853.75  211.623  3071.50  213.696  495.244   18.673  514.019   18.164 -18.77560 26.05017 
1 1 1  -20  -15    2 f  789.563   18.836  7255.51  340.932  6615.80  480.938  7901.71  483.372  746.539   28.152  818.193   25.803 -71.65399 38.18837 
1 1 1  -20  -15    3 o  479.988   12.435  2662.00  136.712  2430.73  192.020  2899.75  194.688  456.482   18.387  499.247   17.036 -42.76572 25.06596 
1 1 1  -20  -15    4 o  277.711   8.8807  888.559   56.466  807.469   78.278  976.528   81.530  263.944   12.977  290.485   12.271 -26.54105 17.85961 
1 1 1  -20  -15    5 o  509.329   18.554  3036.35  216.278  3036.35  216.278   0.0000   0.0000  509.329   18.554  ?   ?  0.000000 18.55418 
1 1 1  -20  -15    6 o   93.883   10.837  103.102   22.897  103.102   22.897   0.0000   0.0000   93.883   10.837  ?   ?  0.000000 10.83736 
1 1 1  -20  -15    7 o  143.553   7.7421  237.869   25.384  229.810   33.838  248.240   38.388  140.666   10.571  146.046   11.560 -5.380508 15.66446 
1 1 1  -20  -15    8 o  209.212   8.1613  504.980   39.067  477.061   53.046  538.072   57.753  202.692   11.463  215.233   11.749 -12.54073 16.41466 
1 1 1  -20  -15    9 o  369.787   10.528  1583.06   89.158  1515.37  123.706  1656.22  128.614  359.944   15.025  376.370   14.936 -16.42676 21.18582 
1 1 1  -20  -15   10 o  424.042   11.388  2087.45  110.600   0.0000   0.0000  2087.45  110.600  ?   ?   424.042   11.388 0.000000 11.38780 
1 1 1  -20  -15   11 o   34.014   10.424   13.429   8.8957   0.0000   0.0000   13.429   8.8957  ?   ?    34.014   10.424 0.000000 10.42390 
1 1 1  -20  -15   13 o  293.911   9.0007  1001.03   60.573   0.0000   0.0000  1001.03   60.573  ?   ?   293.911   9.0007 0.000000 9.000675 
1 1 1  -20  -15   14 o  244.041   13.138  700.388   73.230   0.0000   0.0000  700.388   73.230  ?   ?   244.041   13.138 0.000000 13.13804 
1 1 1  -20  -15   15 o  220.428   12.595  571.389   63.382   0.0000   0.0000  571.389   63.382  ?   ?   220.428   12.595 0.000000 12.59537 
1 1 1  -20  -15   16 o  200.603   7.6519  466.191   35.124   0.0000   0.0000  466.191   35.124  ?   ?   200.603   7.6519 0.000000 7.651923 
1 1 1  -20  -15   17 o   23.978   9.4642   3.7983   7.6748   0.0000   0.0000   3.7983   7.6748  ?   ?    23.978   9.4642 0.000000 9.464187 
1 1 1  -20  -15   18 o  157.166   9.5176  289.149   34.130   0.0000   0.0000  289.149   34.130  ?   ?   157.166   9.5176 0.000000 9.517571 
1 1 1  -20  -15   19 o  100.894   9.9020  120.304   22.608   0.0000   0.0000  120.304   22.608  ?   ?   100.894   9.9020 0.000000 9.901963 
1 1 1  -20  -15   20 o   93.558   10.053  104.084   21.224   0.0000   0.0000  104.084   21.224  ?   ?    93.558   10.053 0.000000 10.05317 
1 1 1  -20  -15   21 o  134.923   7.6579  213.214   23.589   0.0000   0.0000  213.214   23.589  ?   ?   134.923   7.6579 0.000000 7.657863 
1 1 1  -20  -15   22 o  129.636   7.6750  197.721   22.707   0.0000   0.0000  197.721   22.707  ?   ?   129.636   7.6750 0.000000 7.675014 
1 1 1  -20  -15   23 o  104.576   7.8629  129.731   18.712   0.0000   0.0000  129.731   18.712  ?   ?   104.576   7.8629 0.000000 7.862892 
1 1 1  -20  -15   24 o   27.423   12.558  -8.8258   17.786   0.0000   0.0000  -8.8258   17.786  ?   ?    27.423   12.558 0.000000 12.55820 
1 1 1  -20  -15   25 o   61.721   9.9291   47.483   13.572   0.0000   0.0000   47.483   13.572  ?   ?    61.721   9.9291 0.000000 9.929081 
1 1 1  -20  -15   26 o   16.290   7.8349 -11.7518   8.5863   0.0000   0.0000 -11.7518   8.5863  ?   ?    16.290   7.8349 0.000000 7.834926 
1 1 1  -20  -15   27 o   39.829   15.803   18.794   21.503   0.0000   0.0000   18.794   21.503  ?   ?    39.829   15.803 0.000000 15.80339 
1 1 1  -20  -15   28 o   48.940   11.370   32.264   12.512   0.0000   0.0000   32.264   12.512  ?   ?    48.940   11.370 0.000000 11.36982 
1 1 1  -20  -15   29 o   18.456   8.7473  -9.5229   9.9032   0.0000   0.0000  -9.5229   9.9032  ?   ?    18.456   8.7473 0.000000 8.747281 
1 1 1  -20  -15   30 o   35.471   12.293   17.239   12.191   0.0000   0.0000   17.239   12.191  ?   ?    35.471   12.293 0.000000 12.29290 
1 1 1  -20  -15   31 o   72.404   11.714   73.537   18.779   0.0000   0.0000   73.537   18.779  ?   ?    72.404   11.714 0.000000 11.71359 
1 1 1  -20  -15   33 o   46.662   11.747   32.436   12.555   0.0000   0.0000   32.436   12.555  ?   ?    46.662   11.747 0.000000 11.74698 
1 1 1  -20  -14    1 o  634.503   15.532  4653.97  225.923  4500.83  318.670  4808.73  320.342  620.752   22.430  641.991   21.798 -21.23828 31.27745 
1 1 1  -20  -14    2 o  417.791   11.267  2012.08  107.812  1952.66  151.464  2073.11  153.496  410.354   16.132  422.920   15.860 -12.56549 22.62298 
1 1 1  -20  -14    3 f  191.151   7.7381  420.583   33.839  388.196   46.940  455.625   48.826  183.193   11.231  198.589   10.765 -15.39635 15.55727 
1 1 1  -20  -14    4 o  243.094   8.4120  680.457   46.807  651.575   64.947  711.673   67.519  237.312   11.977  248.054   11.908 -10.74170 16.88958 
1 1 1  -20  -14    5 o  107.070   7.5315  132.443   18.368  126.854   24.323  139.861   28.022  104.410   10.296  109.520   11.324 -5.109337 15.30475 
1 1 1  -20  -14    6 o  273.277   12.339  865.330   77.099  865.330   77.099   0.0000   0.0000  273.277   12.339  ?   ?  0.000000 12.33866 
1 1 1  -20  -14    7 o  171.850   10.634  342.242   41.686  342.242   41.686   0.0000   0.0000  171.850   10.634  ?   ?  0.000000 10.63357 
1 1 1  -20  -14    8 o  331.919   9.8365  1272.46   74.764  1199.17  103.631  1352.01  107.967  320.916   14.121  340.890   13.845 -19.97427 19.77567 
1 1 1  -20  -14    9 o  310.632   9.5427  1114.77   67.874  1098.08   93.820  1133.10   98.313  307.142   13.357  311.855   13.786 -4.713745 19.19505 
1 1 1  -20  -14   10 o  158.535   7.8781  290.324   28.542  307.962   38.172  267.961   42.983  162.859   10.277  151.389   12.496 11.46979 16.17926 
1 1 1  -20  -14   12 o   62.479   8.1722   45.812   11.425   0.0000   0.0000   45.812   11.425  ?   ?    62.479   8.1722 0.000000 8.172188 
1 1 1  -20  -14   13 o   47.445   9.8650   27.042   10.379   0.0000   0.0000   27.042   10.379  ?   ?    47.445   9.8650 0.000000 9.864985 
1 1 1  -20  -14   14 o  269.144   8.8338  839.392   54.431   0.0000   0.0000  839.392   54.431  ?   ?   269.144   8.8338 0.000000 8.833829 
1 1 1  -20  -14   15 o  128.099   12.944  194.182   37.492   0.0000   0.0000  194.182   37.492  ?   ?   128.099   12.944 0.000000 12.94450 
1 1 1  -20  -14   16 o   49.088   17.042   26.431   23.436   0.0000   0.0000   26.431   23.436  ?   ?    49.088   17.042 0.000000 17.04225 
1 1 1  -20  -14   17 o   21.703   9.0498   1.1762   7.4812   0.0000   0.0000   1.1762   7.4812  ?   ?    21.703   9.0498 0.000000 9.049769 
1 1 1  -20  -14   18 o   46.705   9.3889   26.282   9.7035   0.0000   0.0000   26.282   9.7035  ?   ?    46.705   9.3889 0.000000 9.388898 
1 1 1  -20  -14   19 o   99.745   7.9739  116.239   18.081   0.0000   0.0000  116.239   18.081  ?   ?    99.745   7.9739 0.000000 7.973890 
1 1 1  -20  -14   20 o   85.715   10.398   87.593   20.015   0.0000   0.0000   87.593   20.015  ?   ?    85.715   10.398 0.000000 10.39813 
1 1 1  -20  -14   21 f   73.416   9.9611   64.629   16.333   0.0000   0.0000   64.629   16.333  ?   ?    73.416   9.9611 0.000000 9.961066 
1 1 1  -20  -14   22 o  165.915   7.8089  323.139   29.618   0.0000   0.0000  323.139   29.618  ?   ?   165.915   7.8089 0.000000 7.808927 
1 1 1  -20  -14   23 o   18.007   8.4235  -8.0250   8.6616   0.0000   0.0000  -8.0250   8.6616  ?   ?    18.007   8.4235 0.000000 8.423515 
1 1 1  -20  -14   24 o   44.315   11.515   24.956   11.803   0.0000   0.0000   24.956   11.803  ?   ?    44.315   11.515 0.000000 11.51518 
1 1 1  -20  -14   25 o   30.082   11.228   9.2349   10.395   0.0000   0.0000   9.2349   10.395  ?   ?    30.082   11.228 0.000000 11.22823 
1 1 1  -20  -14   26 o   69.082   9.9837   59.634   15.353   0.0000   0.0000   59.634   15.353  ?   ?    69.082   9.9837 0.000000 9.983651 
1 1 1  -20  -14   27 o   43.899   11.324   25.419   11.471   0.0000   0.0000   25.419   11.471  ?   ?    43.899   11.324 0.000000 11.32438 
1 1 1  -20  -14   28 o   53.062   17.399   44.031   24.426   0.0000   0.0000   44.031   24.426  ?   ?    53.062   17.399 0.000000 17.39947 
1 1 1  -20  -14   29 o   28.748   11.266   8.3941   10.806   0.0000   0.0000   8.3941   10.806  ?   ?    28.748   11.266 0.000000 11.26556 
1 1 1  -20  -14   30 o   53.981   10.961   39.331   13.100   0.0000   0.0000   39.331   13.100  ?   ?    53.981   10.961 0.000000 10.96106 
1 1 1  -20  -14   31 o   53.739   18.043   52.526   26.227   0.0000   0.0000   52.526   26.227  ?   ?    53.739   18.043 0.000000 18.04310 
1 1 1  -20  -14   32 o   36.191   13.154   19.424   14.108   0.0000   0.0000   19.424   14.108  ?   ?    36.191   13.154 0.000000 13.15414 
1 1 1  -20  -14   33 o   27.321   11.100   7.8834   10.877   0.0000   0.0000   7.8834   10.877  ?   ?    27.321   11.100 0.000000 11.09992 
1 1 1  -20  -13    1 o  287.027   12.863  951.153   84.423   0.0000   0.0000  951.153   84.423  ?   ?   287.027   12.863 0.000000 12.86298 
1 1 1  -20  -13    2 o  154.366   7.4093  274.289   26.143  267.401   36.234  281.768   37.758  152.089   10.456  156.120   10.613 -4.031418 14.89845 
1 1 1  -20  -13    3 o  301.286   9.2503  1044.94   63.815  982.788   89.218  1110.06   91.314  291.487   13.387  309.924   12.880 -18.43698 18.57755 
1 1 1  -20  -13    4 o  107.601   7.5586  133.694   18.526  108.082   24.755  166.301   27.932   96.161   11.454  119.740   10.275 -23.57933 15.38745 
1 1 1  -20  -13    5 o  135.404   7.4735  211.359   23.108  204.998   31.239  219.047   34.341  132.995   10.327  137.405   10.994 -4.410477 15.08348 
1 1 1  -20  -13    6 o   58.389   9.0301   40.160   11.697   33.714   14.761   51.040   19.178   52.966   12.380   65.265   13.270 -12.29903 18.14867 
1 1 1  -20  -13    7 o  174.128   10.510  351.082   41.758  351.082   41.758   0.0000   0.0000  174.128   10.510  ?   ?  0.000000 10.50990 
1 1 1  -20  -13    8 o  353.950   14.339  1457.60  116.110  1457.60  116.110   0.0000   0.0000  353.950   14.339  ?   ?  0.000000 14.33934 
1 1 1  -20  -13    9 o  102.596   7.8935  121.898   18.423  125.501   24.530  117.237   27.901  103.718   10.460   99.833   12.462 3.885292 16.26980 
1 1 1  -20  -13   11 o  253.605   8.7698  743.164   50.909  740.289   69.827  746.427   74.380  252.199   12.113  252.999   12.867 -0.8003693 17.67140 
1 1 1  -20  -13   12 o  161.743   7.4816  302.165   27.666   0.0000   0.0000  302.165   27.666  ?   ?   161.743   7.4816 0.000000 7.481598 
1 1 1  -20  -13   13 f  124.776   7.3294  180.113   20.873   0.0000   0.0000  180.113   20.873  ?   ?   124.776   7.3294 0.000000 7.329404 
1 1 1  -20  -13   14 o   76.226   7.9196   67.804   13.638   0.0000   0.0000   67.804   13.638  ?   ?    76.226   7.9196 0.000000 7.919580 
1 1 1  -20  -13   15 o  128.800   7.3721  192.096   21.677   0.0000   0.0000  192.096   21.677  ?   ?   128.800   7.3721 0.000000 7.372107 
1 1 1  -20  -13   16 o  102.928   14.065  126.879   32.320   0.0000   0.0000  126.879   32.320  ?   ?   102.928   14.065 0.000000 14.06499 
1 1 1  -20  -13   17 o   44.491   15.525   21.361   19.462   0.0000   0.0000   21.361   19.462  ?   ?    44.491   15.525 0.000000 15.52498 
1 1 1  -20  -13   18 o   46.516   9.3598   26.048   9.6350   0.0000   0.0000   26.048   9.6350  ?   ?    46.516   9.3598 0.000000 9.359836 
1 1 1  -20  -13   19 o  194.565   7.6132  439.401   33.892   0.0000   0.0000  439.401   33.892  ?   ?   194.565   7.6132 0.000000 7.613196 
1 1 1  -20  -13   20 o   39.071   11.830   18.238   11.503   0.0000   0.0000   18.238   11.503  ?   ?    39.071   11.830 0.000000 11.82972 
1 1 1  -20  -13   21 o   34.203   12.587   11.514   12.979   0.0000   0.0000   11.514   12.979  ?   ?    34.203   12.587 0.000000 12.58704 
1 1 1  -20  -13   22 o   75.331   10.508   68.585   17.653   0.0000   0.0000   68.585   17.653  ?   ?    75.331   10.508 0.000000 10.50785 
1 1 1  -20  -13   23 o   79.388   8.3973   75.099   15.051   0.0000   0.0000   75.099   15.051  ?   ?    79.388   8.3973 0.000000 8.397302 
1 1 1  -20  -13   24 o   88.977   8.1444   94.409   16.428   0.0000   0.0000   94.409   16.428  ?   ?    88.977   8.1444 0.000000 8.144388 
1 1 1  -20  -13   25 o  122.328   7.8662  178.451   21.942   0.0000   0.0000  178.451   21.942  ?   ?   122.328   7.8662 0.000000 7.866154 
1 1 1  -20  -13   26 o   84.258   8.4792   86.153   16.156   0.0000   0.0000   86.153   16.156  ?   ?    84.258   8.4792 0.000000 8.479210 
1 1 1  -20  -13   27 o   55.824   10.134   39.604   12.491   0.0000   0.0000   39.604   12.491  ?   ?    55.824   10.134 0.000000 10.13392 
1 1 1  -20  -13   28 o   47.953   10.820   30.209   11.610   0.0000   0.0000   30.209   11.610  ?   ?    47.953   10.820 0.000000 10.81980 
1 1 1  -20  -13   29 o   85.877   16.924  112.064   32.133   0.0000   0.0000  112.064   32.133  ?   ?    85.877   16.924 0.000000 16.92410 
1 1 1  -20  -13   30 o   63.353   19.341   70.494   30.664   0.0000   0.0000   70.494   30.664  ?   ?    63.353   19.341 0.000000 19.34142 
1 1 1  -20  -13   31 o   31.912   12.584   11.804   13.558   0.0000   0.0000   11.804   13.558  ?   ?    31.912   12.584 0.000000 12.58410 
1 1 1  -20  -13   32 o   40.688   13.360   25.243   14.400   0.0000   0.0000   25.243   14.400  ?   ?    40.688   13.360 0.000000 13.36031 
1 1 1  -20  -13   33 o   26.881   11.496   5.2312   12.582   0.0000   0.0000   5.2312   12.582  ?   ?    26.881   11.496 0.000000 11.49634 
1 1 1  -20  -12    1 o  307.757   13.314  1093.21   93.710   0.0000   0.0000  1093.21   93.710  ?   ?   307.757   13.314 0.000000 13.31401 
1 1 1  -20  -12    2 o   95.996   11.016  107.418   23.804   0.0000   0.0000  107.418   23.804  ?   ?    95.996   11.016 0.000000 11.01615 
1 1 1  -20  -12    3 o   71.275   7.6594   59.022   12.319   48.696   17.123   70.101   17.736   63.970   12.120   77.391   10.249 -13.42044 15.87207 
1 1 1  -20  -12    4 f  299.254   9.2119  1030.97   63.121  996.135   88.413  1067.19   90.144  293.477   13.175  303.824   12.972 -10.34726 18.48956 
1 1 1  -20  -12    5 o  111.592   7.4622  143.732   18.980  145.290   25.508  141.798   28.410  111.886   10.052  110.325   11.397 1.561386 15.19639 
1 1 1  -20  -12    6 o  221.940   8.1215  567.219   41.251  536.066   57.390  600.517   59.334  215.213   11.676  227.869   11.395 -12.65622 16.31468 
1 1 1  -20  -12    7 o  145.156   10.197  244.089   33.716  244.089   33.716   0.0000   0.0000  145.156   10.197  ?   ?  0.000000 10.19705 
1 1 1  -20  -12    8 o   42.159   11.826   21.116   11.890   21.116   11.890   0.0000   0.0000   42.159   11.826  ?   ?  0.000000 11.82568 
1 1 1  -20  -12    9 o  286.068   12.749  950.114   83.395  950.114   83.395   0.0000   0.0000  286.068   12.749  ?   ?  0.000000 12.74860 
1 1 1  -20  -12   10 o  270.327   8.9027  843.470   55.096  832.194   76.292  855.761   79.651  267.622   12.470  271.282   12.844 -3.659698 17.90153 
1 1 1  -20  -12   11 o   21.118   9.4325  -3.9193   9.3174 -17.7858   11.499   22.595   15.900   18.681   9.0055   44.314   13.993 -25.63288 16.64067 
1 1 1  -20  -12   12 o  209.450   7.8788  506.454   37.763   0.0000   0.0000  506.454   37.763  ?   ?   209.450   7.8788 0.000000 7.878784 
1 1 1  -20  -12   13 o  230.250   8.2087  612.667   43.259   0.0000   0.0000  612.667   43.259  ?   ?   230.250   8.2087 0.000000 8.208732 
1 1 1  -20  -12   14 o  120.812   12.656  172.069   34.533   0.0000   0.0000  172.069   34.533  ?   ?   120.812   12.656 0.000000 12.65642 
1 1 1  -20  -12   15 o  200.540   7.8362  465.126   35.956   0.0000   0.0000  465.126   35.956  ?   ?   200.540   7.8362 0.000000 7.836186 
1 1 1  -20  -12   16 o   89.725   7.3658   93.547   15.017   0.0000   0.0000   93.547   15.017  ?   ?    89.725   7.3658 0.000000 7.365798 
1 1 1  -20  -12   17 o   68.558   15.297   57.764   23.430   0.0000   0.0000   57.764   23.430  ?   ?    68.558   15.297 0.000000 15.29686 
1 1 1  -20  -12   18 o  232.981   13.055  641.452   69.447   0.0000   0.0000  641.452   69.447  ?   ?   232.981   13.055 0.000000 13.05498 
1 1 1  -20  -12   19 o   76.729   7.5956   68.831   13.185   0.0000   0.0000   68.831   13.185  ?   ?    76.729   7.5956 0.000000 7.595564 
1 1 1  -20  -12   20 o  236.615   8.2371  651.848   44.612   0.0000   0.0000  651.848   44.612  ?   ?   236.615   8.2371 0.000000 8.237051 
1 1 1  -20  -12   21 o  163.025   7.6731  309.866   28.596   0.0000   0.0000  309.866   28.596  ?   ?   163.025   7.6731 0.000000 7.673110 
1 1 1  -20  -12   22 o   42.435   12.760   22.023   13.417   0.0000   0.0000   22.023   13.417  ?   ?    42.435   12.760 0.000000 12.76032 
1 1 1  -20  -12   23 o   52.387   12.217   34.487   14.401   0.0000   0.0000   34.487   14.401  ?   ?    52.387   12.217 0.000000 12.21657 
1 1 1  -20  -12   24 o  187.325   7.8318  414.310   33.558   0.0000   0.0000  414.310   33.558  ?   ?   187.325   7.8318 0.000000 7.831833 
1 1 1  -20  -12   25 o   27.083   10.811   5.3174   10.123   0.0000   0.0000   5.3174   10.123  ?   ?    27.083   10.811 0.000000 10.81100 
1 1 1  -20  -12   26 o   78.883   8.5020   75.424   15.132   0.0000   0.0000   75.424   15.132  ?   ?    78.883   8.5020 0.000000 8.502039 
1 1 1  -20  -12   27 o   54.768   10.508   38.249   12.713   0.0000   0.0000   38.249   12.713  ?   ?    54.768   10.508 0.000000 10.50776 
1 1 1  -20  -12   28 o   60.150   9.7912   45.874   13.037   0.0000   0.0000   45.874   13.037  ?   ?    60.150   9.7912 0.000000 9.791173 
1 1 1  -20  -12   29 o   31.930   14.174   1.8615   20.711   0.0000   0.0000   1.8615   20.711  ?   ?    31.930   14.174 0.000000 14.17415 
1 1 1  -20  -12   31 o   52.668   11.540   38.166   13.547   0.0000   0.0000   38.166   13.547  ?   ?    52.668   11.540 0.000000 11.53991 
1 1 1  -20  -12   32 o   16.181   7.8812 -14.2653   9.4121   0.0000   0.0000 -14.2653   9.4121  ?   ?    16.181   7.8812 0.000000 7.881216 
1 1 1  -20  -12   33 o   63.853   12.175   58.787   17.171   0.0000   0.0000   58.787   17.171  ?   ?    63.853   12.175 0.000000 12.17457 
1 1 1  -20  -11    1 o  185.260   11.006  396.039   46.531   0.0000   0.0000  396.039   46.531  ?   ?   185.260   11.006 0.000000 11.00588 
1 1 1  -20  -11    2 o  142.805   10.651  235.832   34.617   0.0000   0.0000  235.832   34.617  ?   ?   142.805   10.651 0.000000 10.65081 
1 1 1  -20  -11    3 o  169.659   10.874  332.581   42.069   0.0000   0.0000  332.581   42.069  ?   ?   169.659   10.874 0.000000 10.87373 
1 1 1  -20  -11    4 o  439.222   11.668  2224.12  117.376  2163.93  165.257  2285.40  166.741  431.916   16.722  443.986   16.411 -12.07025 23.42910 
1 1 1  -20  -11    5 o  208.239   7.9414  499.087   37.841  500.411   52.812  497.689   54.247  208.110   11.110  207.490   11.449 0.6195526 15.95343 
1 1 1  -20  -11    6 o  266.916   8.7570  820.437   53.510  769.354   74.663  874.388   76.730  257.800   12.672  274.969   12.203 -17.16891 17.59261 
1 1 1  -20  -11    7 o  483.546   12.545  2703.96  138.949  2441.33  195.326  2973.02  197.701  456.980   18.684  505.154   17.097 -48.17407 25.32600 
1 1 1  -20  -11    8 o  251.240   11.950  731.127   68.629  731.127   68.629   0.0000   0.0000  251.240   11.950  ?   ?  0.000000 11.95003 
1 1 1  -20  -11    9 o  350.017   14.251  1424.68  114.112  1424.68  114.112   0.0000   0.0000  350.017   14.251  ?   ?  0.000000 14.25116 
1 1 1  -20  -11   11 o  198.715   11.794  459.165   53.485   0.0000   0.0000  459.165   53.485  ?   ?   198.715   11.794 0.000000 11.79389 
1 1 1  -20  -11   12 o  111.442   7.8200  143.815   19.851  127.176   26.653  164.544   29.749  104.149   11.347  118.676   11.062 -14.52753 15.84685 
1 1 1  -20  -11   13 o   49.441   15.094   28.793   18.676   0.0000   0.0000   28.793   18.676  ?   ?    49.441   15.094 0.000000 15.09426 
1 1 1  -20  -11   14 o  244.638   8.4165  692.006   47.131   0.0000   0.0000  692.006   47.131  ?   ?   244.638   8.4165 0.000000 8.416496 
1 1 1  -20  -11   15 o   97.845   7.2943  111.016   16.244   0.0000   0.0000  111.016   16.244  ?   ?    97.845   7.2943 0.000000 7.294290 
1 1 1  -20  -11   16 o  233.747   8.2708  632.400   44.250   0.0000   0.0000  632.400   44.250  ?   ?   233.747   8.2708 0.000000 8.270803 
1 1 1  -20  -11   17 o  137.826   12.154  223.791   38.008   0.0000   0.0000  223.791   38.008  ?   ?   137.826   12.154 0.000000 12.15381 
1 1 1  -20  -11   18 o  401.034   16.764  1927.04  153.777   0.0000   0.0000  1927.04  153.777  ?   ?   401.034   16.764 0.000000 16.76369 
1 1 1  -20  -11   19 o  121.296   12.672  174.996   34.718   0.0000   0.0000  174.996   34.718  ?   ?   121.296   12.672 0.000000 12.67219 
1 1 1  -20  -11   20 f  101.295   7.2743  119.463   16.779   0.0000   0.0000  119.463   16.779  ?   ?   101.295   7.2743 0.000000 7.274262 
1 1 1  -20  -11   21 o   90.850   7.2263   96.373   14.926   0.0000   0.0000   96.373   14.926  ?   ?    90.850   7.2263 0.000000 7.226315 
1 1 1  -20  -11   22 o   39.054   11.537   18.507   11.043   0.0000   0.0000   18.507   11.043  ?   ?    39.054   11.537 0.000000 11.53666 
1 1 1  -20  -11   23 o   60.382   11.487   45.060   15.320   0.0000   0.0000   45.060   15.320  ?   ?    60.382   11.487 0.000000 11.48727 
1 1 1  -20  -11   24 o   72.882   10.391   64.842   16.871   0.0000   0.0000   64.842   16.871  ?   ?    72.882   10.391 0.000000 10.39134 
1 1 1  -20  -11   25 f   42.569   10.842   22.866   10.608   0.0000   0.0000   22.866   10.608  ?   ?    42.569   10.842 0.000000 10.84233 
1 1 1  -20  -11   26 o  100.615   8.0309  121.345   18.370   0.0000   0.0000  121.345   18.370  ?   ?   100.615   8.0309 0.000000 8.030943 
1 1 1  -20  -11   27 o   89.470   8.3603   97.103   16.949   0.0000   0.0000   97.103   16.949  ?   ?    89.470   8.3603 0.000000 8.360327 
1 1 1  -20  -11   28 o   40.821   11.366   21.904   11.027   0.0000   0.0000   21.904   11.027  ?   ?    40.821   11.366 0.000000 11.36588 
1 1 1  -20  -11   30 o   56.112   18.209   51.672   26.787   0.0000   0.0000   51.672   26.787  ?   ?    56.112   18.209 0.000000 18.20921 
1 1 1  -20  -11   31 o   39.598   16.762   18.922   26.273   0.0000   0.0000   18.922   26.273  ?   ?    39.598   16.762 0.000000 16.76158 
1 1 1  -20  -11   32 o  104.900   8.2932  139.036   19.781   0.0000   0.0000  139.036   19.781  ?   ?   104.900   8.2932 0.000000 8.293191 
1 1 1  -20  -11   33 o   25.395   10.728   4.3197   10.727   0.0000   0.0000   4.3197   10.727  ?   ?    25.395   10.728 0.000000 10.72796 
1 1 1  -20  -10    1 o  450.576   16.874  2346.54  173.991   0.0000   0.0000  2346.54  173.991  ?   ?   450.576   16.874 0.000000 16.87439 
1 1 1  -20  -10    2 o  620.356   21.766  4474.29  309.068   0.0000   0.0000  4474.29  309.068  ?   ?   620.356   21.766 0.000000 21.76646 
1 1 1  -20  -10    3 o  448.116   16.878  2325.44  173.076   0.0000   0.0000  2325.44  173.076  ?   ?   448.116   16.878 0.000000 16.87810 
1 1 1  -20  -10    4 o  159.589   7.4620  293.137   27.224  290.518   37.854  295.942   39.182  158.556   10.473  160.001   10.744 -1.445724 15.00416 
1 1 1  -20  -10    5 o  220.852   8.0972  561.283   40.926  534.406   57.175  589.524   58.608  215.036   11.642  225.928   11.352 -10.89143 16.26046 
1 1 1  -20  -10    6 o  352.838   10.130  1434.64   81.854  1388.24  114.973  1482.34  116.562  346.103   14.523  357.734   14.242 -11.63049 20.34074 
1 1 1  -20  -10    7 o  602.534   14.967  4207.60  206.742  4173.82  291.503  4241.79  293.261  596.369   21.357  601.240   21.311 -4.871338 30.17017 
1 1 1  -20  -10    8 o  388.524   15.280  1755.08  135.826  1755.08  135.826   0.0000   0.0000  388.524   15.280  ?   ?  0.000000 15.27962 
1 1 1  -20  -10    9 o  232.730   11.612  627.406   61.759  627.406   61.759   0.0000   0.0000  232.730   11.612  ?   ?  0.000000 11.61236 
1 1 1  -20  -10   11 o  227.278   11.627  599.610   60.377  599.610   60.377   0.0000   0.0000  227.278   11.627  ?   ?  0.000000 11.62673 
1 1 1  -20  -10   12 o  274.927   9.0192  873.214   56.767  853.507   78.787  894.489   81.863  270.754   12.729  277.127   12.921 -6.372589 18.13818 
1 1 1  -20  -10   13 o  302.925   9.5063  1061.74   65.934  1098.86   91.588  1021.80   94.994  306.924   13.047  295.530   14.062 11.39313 19.18206 
1 1 1  -20  -10   14 o  209.435   7.8289  506.618   37.522   0.0000   0.0000  506.618   37.522  ?   ?   209.435   7.8289 0.000000 7.828905 
1 1 1  -20  -10   15 f  337.059   9.8179  1317.28   75.781   0.0000   0.0000  1317.28   75.781  ?   ?   337.059   9.8179 0.000000 9.817928 
1 1 1  -20  -10   16 o   73.463   9.3168   63.467   15.338   0.0000   0.0000   63.467   15.338  ?   ?    73.463   9.3168 0.000000 9.316783 
1 1 1  -20  -10   17 o  192.626   7.5861  429.179   33.434   0.0000   0.0000  429.179   33.434  ?   ?   192.626   7.5861 0.000000 7.586083 
1 1 1  -20  -10   18 o   52.089   8.6768   32.262   9.9968   0.0000   0.0000   32.262   9.9968  ?   ?    52.089   8.6768 0.000000 8.676796 
1 1 1  -20  -10   19 o  329.082   14.993  1289.39  112.814   0.0000   0.0000  1289.39  112.814  ?   ?   329.082   14.993 0.000000 14.99343 
1 1 1  -20  -10   21 o  179.179   7.6332  373.531   31.282   0.0000   0.0000  373.531   31.282  ?   ?   179.179   7.6332 0.000000 7.633248 
1 1 1  -20  -10   22 o  201.149   7.7459  472.212   35.652   0.0000   0.0000  472.212   35.652  ?   ?   201.149   7.7459 0.000000 7.745929 
1 1 1  -20  -10   23 o   69.883   8.6325   58.216   13.536   0.0000   0.0000   58.216   13.536  ?   ?    69.883   8.6325 0.000000 8.632519 
1 1 1  -20  -10   24 o   20.419   9.2887  -5.2445   9.5237   0.0000   0.0000  -5.2445   9.5237  ?   ?    20.419   9.2887 0.000000 9.288737 
1 1 1  -20  -10   25 o  153.648   9.5767  283.963   33.564   0.0000   0.0000  283.963   33.564  ?   ?   153.648   9.5767 0.000000 9.576713 
1 1 1  -20  -10   26 o   69.588   9.0133   58.977   14.041   0.0000   0.0000   58.977   14.041  ?   ?    69.588   9.0133 0.000000 9.013295 
1 1 1  -20  -10   27 o  125.559   7.6754  188.657   21.987   0.0000   0.0000  188.657   21.987  ?   ?   125.559   7.6754 0.000000 7.675382 
1 1 1  -20  -10   28 o   63.535   17.815   60.418   26.988   0.0000   0.0000   60.418   26.988  ?   ?    63.535   17.815 0.000000 17.81460 
1 1 1  -20  -10   29 o   40.126   11.502   21.397   11.126   0.0000   0.0000   21.397   11.126  ?   ?    40.126   11.502 0.000000 11.50185 
1 1 1  -20  -10   30 o  122.850   7.9706  184.907   22.326   0.0000   0.0000  184.907   22.326  ?   ?   122.850   7.9706 0.000000 7.970639 
1 1 1  -20  -10   31 o   43.306   16.822   27.631   23.926   0.0000   0.0000   27.631   23.926  ?   ?    43.306   16.822 0.000000 16.82214 
1 1 1  -20  -10   32 o   33.418   14.767   7.1932   22.229   0.0000   0.0000   7.1932   22.229  ?   ?    33.418   14.767 0.000000 14.76709 
1 1 1  -20  -10   33 o   56.459   10.067   42.748   12.552   0.0000   0.0000   42.748   12.552  ?   ?    56.459   10.067 0.000000 10.06696 
1 1 1  -20   -9    1 o  452.417   11.879  2355.30  123.096  2354.02  173.887  2356.59  174.281  451.408   16.833  451.649   16.862 -0.2405396 23.82604 
1 1 1  -20   -9    2 o  118.831   10.624  163.615   28.635   0.0000   0.0000  163.615   28.635  ?   ?   118.831   10.624 0.000000 10.62367 
1 1 1  -20   -9    3 o  292.056   12.968  984.437   86.608   0.0000   0.0000  984.437   86.608  ?   ?   292.056   12.968 0.000000 12.96810 
1 1 1  -20   -9    4 o  295.389   13.081  1007.77   88.357   0.0000   0.0000  1007.77   88.357  ?   ?   295.389   13.081 0.000000 13.08056 
1 1 1  -20   -9    5 o  175.556   7.6137  354.697   30.569  316.606   42.575  395.229   43.917  165.421   11.295  185.026   10.396 -19.60489 15.35059 
1 1 1  -20   -9    6 o  132.768   7.3478  203.123   22.277  208.268   30.818  197.493   32.238  134.134   10.097  130.492   10.875 3.641220 14.83953 
1 1 1  -20   -9    7 o   37.580   11.848   16.065   11.403   16.065   11.403   0.0000   0.0000   37.580   11.848  ?   ?  0.000000 11.84797 
1 1 1  -20   -9    8 o  200.023   7.9101  460.812   36.200  490.826   50.486  429.054   51.933  206.037   10.726  192.412   11.831 13.62520 15.96899 
1 1 1  -20   -9    9 o  276.691   12.869  887.765   81.406   0.0000   0.0000  887.765   81.406  ?   ?   276.691   12.869 0.000000 12.86923 
1 1 1  -20   -9   10 o  112.648   10.320  147.634   26.353  147.634   26.353   0.0000   0.0000  112.648   10.320  ?   ?  0.000000 10.31952 
1 1 1  -20   -9   11 o  247.808   12.020  712.781   68.079  712.781   68.079   0.0000   0.0000  247.808   12.020  ?   ?  0.000000 12.01970 
1 1 1  -20   -9   12 o   33.129   11.158   11.877   10.030   22.208   13.078  -2.8808   15.630   43.275   12.491   28.835   12.572 14.44008 17.72244 
1 1 1  -20   -9   13 o  185.648   8.0307  398.062   34.097  405.342   47.136  390.072   49.383  186.713   11.062  182.961   11.837 3.751801 16.20157 
1 1 1  -20   -9   14 o  156.064   7.8397  281.553   27.958  278.612   38.207  284.943   41.020  154.650   10.846  156.243   11.534 -1.593140 15.83210 
1 1 1  -20   -9   15 o  143.929   7.2234  239.360   23.758   0.0000   0.0000  239.360   23.758  ?   ?   143.929   7.2234 0.000000 7.223442 
1 1 1  -20   -9   16 o  109.996   7.2281  140.104   18.125   0.0000   0.0000  140.104   18.125  ?   ?   109.996   7.2281 0.000000 7.228088 
1 1 1  -20   -9   17 o  142.227   7.2395  233.988   23.527   0.0000   0.0000  233.988   23.527  ?   ?   142.227   7.2395 0.000000 7.239541 
1 1 1  -20   -9   18 o  266.310   8.6598  822.388   52.798   0.0000   0.0000  822.388   52.798  ?   ?   266.310   8.6598 0.000000 8.659796 
1 1 1  -20   -9   19 o   68.321   7.8050   54.695   12.005   0.0000   0.0000   54.695   12.005  ?   ?    68.321   7.8050 0.000000 7.804977 
1 1 1  -20   -9   20 o  181.908   12.479  391.806   51.724   0.0000   0.0000  391.806   51.724  ?   ?   181.908   12.479 0.000000 12.47889 
1 1 1  -20   -9   21 o  142.176   12.524  241.247   40.404   0.0000   0.0000  241.247   40.404  ?   ?   142.176   12.524 0.000000 12.52444 
1 1 1  -20   -9   22 o   73.023   7.7273   62.751   12.740   0.0000   0.0000   62.751   12.740  ?   ?    73.023   7.7273 0.000000 7.727299 
1 1 1  -20   -9   23 o   39.864   11.133   19.531   10.562   0.0000   0.0000   19.531   10.562  ?   ?    39.864   11.133 0.000000 11.13270 
1 1 1  -20   -9   24 o  135.453   7.4350  215.547   22.998   0.0000   0.0000  215.547   22.998  ?   ?   135.453   7.4350 0.000000 7.434957 
1 1 1  -20   -9   25 o   77.454   10.057   73.098   17.436   0.0000   0.0000   73.098   17.436  ?   ?    77.454   10.057 0.000000 10.05726 
1 1 1  -20   -9   26 o   57.561   9.4181   40.745   11.998   0.0000   0.0000   40.745   11.998  ?   ?    57.561   9.4181 0.000000 9.418060 
1 1 1  -20   -9   27 o   96.096   7.8647  110.802   17.174   0.0000   0.0000  110.802   17.174  ?   ?    96.096   7.8647 0.000000 7.864653 
1 1 1  -20   -9   28 o   65.204   10.897   54.236   15.715   0.0000   0.0000   54.236   15.715  ?   ?    65.204   10.897 0.000000 10.89732 
1 1 1  -20   -9   29 o   23.655   9.9058   2.5022   9.0203   0.0000   0.0000   2.5022   9.0203  ?   ?    23.655   9.9058 0.000000 9.905831 
1 1 1  -20   -9   30 o   81.698   8.2936   82.335   15.318   0.0000   0.0000   82.335   15.318  ?   ?    81.698   8.2936 0.000000 8.293581 
1 1 1  -20   -9   31 o   40.776   11.886   22.759   11.790   0.0000   0.0000   22.759   11.790  ?   ?    40.776   11.886 0.000000 11.88618 
1 1 1  -20   -9   32 o   79.815   19.795  112.618   36.042   0.0000   0.0000  112.618   36.042  ?   ?    79.815   19.795 0.000000 19.79513 
1 1 1  -20   -9   33 o   25.008   12.027 -17.9711   20.226   0.0000   0.0000 -17.9711   20.226  ?   ?    25.008   12.027 0.000000 12.02740 
1 1 1  -20   -8    1 o  619.779   15.193  4424.99  215.859  4304.39  305.164  4545.77  305.378  609.264   21.884  626.324   21.300 -17.05969 30.53856 
1 1 1  -20   -8    2 f   67.095   11.251   53.158   16.693   0.0000   0.0000   53.158   16.693  ?   ?    67.095   11.251 0.000000 11.25087 
1 1 1  -20   -8    3 o  381.673   15.083  1682.96  131.715   0.0000   0.0000  1682.96  131.715  ?   ?   381.673   15.083 0.000000 15.08342 
1 1 1  -20   -8    4 o  122.336   10.622  173.439   29.494   0.0000   0.0000  173.439   29.494  ?   ?   122.336   10.622 0.000000 10.62205 
1 1 1  -20   -8    5 o  320.097   13.664  1184.43  100.033   0.0000   0.0000  1184.43  100.033  ?   ?   320.097   13.664 0.000000 13.66354 
1 1 1  -20   -8    6 o  250.441   11.990  724.709   68.637  724.709   68.637   0.0000   0.0000  250.441   11.990  ?   ?  0.000000 11.98998 
1 1 1  -20   -8    7 o  293.270   9.1575  990.518   61.491  991.085   86.397  989.935   87.536  292.672   12.909  292.464   13.089 0.2085876 18.38392 
1 1 1  -20   -8    8 o  200.294   7.9425  462.018   36.397  489.791   50.946  433.066   52.016  205.827   10.835  193.348   11.792 12.47856 16.01394 
1 1 1  -20   -8    9 o  199.952   7.9312  460.583   36.283  440.070   50.526  482.423   52.135  194.923   11.356  204.148   11.183 -9.225189 15.93799 
1 1 1  -20   -8   10 o   89.942   7.5147   93.685   15.353   89.702   20.889   98.364   22.640   87.534   10.627   91.658   10.994 -4.123688 15.29085 
1 1 1  -20   -8   11 o  263.539   12.332  806.103   74.296  806.103   74.296   0.0000   0.0000  263.539   12.332  ?   ?  0.000000 12.33185 
1 1 1  -20   -8   12 o  112.355   10.681  147.248   27.181  147.248   27.181   0.0000   0.0000  112.355   10.681  ?   ?  0.000000 10.68117 
1 1 1  -20   -8   13 o   41.318   11.165   20.438   10.825   38.372   14.264  -3.9097   16.621   56.558   11.396   29.350   12.877 27.20764 17.19515 
1 1 1  -20   -8   14 o  253.289   8.7764  741.580   50.883  712.657   70.520  772.992   73.492  247.235   12.483  257.511   12.487 -10.27605 17.65590 
1 1 1  -20   -8   15 o   62.833   9.2416   46.597   12.914   62.126   16.863   24.568   20.084   72.499   10.447   47.029   15.789 25.46982 18.93262 
1 1 1  -20   -8   16 o  157.053   7.3176  284.999   26.274   0.0000   0.0000  284.999   26.274  ?   ?   157.053   7.3176 0.000000 7.317597 
1 1 1  -20   -8   17 o   89.614   7.4220   93.285   15.111   0.0000   0.0000   93.285   15.111  ?   ?    89.614   7.4220 0.000000 7.421975 
1 1 1  -20   -8   18 o  263.671   8.6542  805.848   52.239   0.0000   0.0000  805.848   52.239  ?   ?   263.671   8.6542 0.000000 8.654174 
1 1 1  -20   -8   19 o   48.132   9.2169   27.767   9.7996   0.0000   0.0000   27.767   9.7996  ?   ?    48.132   9.2169 0.000000 9.216866 
1 1 1  -20   -8   20 o   44.163   15.401   21.221   19.149   0.0000   0.0000   21.221   19.149  ?   ?    44.163   15.401 0.000000 15.40066 
1 1 1  -20   -8   21 o   67.361   16.571   57.034   25.409   0.0000   0.0000   57.034   25.409  ?   ?    67.361   16.571 0.000000 16.57057 
1 1 1  -20   -8   22 o   94.228   7.2578  103.731   15.557   0.0000   0.0000  103.731   15.557  ?   ?    94.228   7.2578 0.000000 7.257805 
1 1 1  -20   -8   23 o  142.540   7.2104  237.308   23.484   0.0000   0.0000  237.308   23.484  ?   ?   142.540   7.2104 0.000000 7.210354 
1 1 1  -20   -8   24 o   70.855   8.7568   60.047   13.921   0.0000   0.0000   60.047   13.921  ?   ?    70.855   8.7568 0.000000 8.756776 
1 1 1  -20   -8   25 o   72.460   10.117   64.035   16.348   0.0000   0.0000   64.035   16.348  ?   ?    72.460   10.117 0.000000 10.11745 
1 1 1  -20   -8   26 o   94.109   9.3703  107.238   19.947   0.0000   0.0000  107.238   19.947  ?   ?    94.109   9.3703 0.000000 9.370293 
1 1 1  -20   -8   28 o   80.055   8.3233   77.939   15.052   0.0000   0.0000   77.939   15.052  ?   ?    80.055   8.3233 0.000000 8.323340 
1 1 1  -20   -8   29 o   31.993   11.242   12.217   10.216   0.0000   0.0000   12.217   10.216  ?   ?    31.993   11.242 0.000000 11.24177 
1 1 1  -20   -8   30 o   85.870   8.2849   90.653   16.107   0.0000   0.0000   90.653   16.107  ?   ?    85.870   8.2849 0.000000 8.284944 
1 1 1  -20   -8   31 o   61.412   10.467   49.130   14.209   0.0000   0.0000   49.130   14.209  ?   ?    61.412   10.467 0.000000 10.46749 
1 1 1  -20   -8   32 o   23.425   9.6066   3.8187   8.2407   0.0000   0.0000   3.8187   8.2407  ?   ?    23.425   9.6066 0.000000 9.606552 
1 1 1  -20   -8   33 o   46.153   18.519   37.575   29.859   0.0000   0.0000   37.575   29.859  ?   ?    46.153   18.519 0.000000 18.51864 
1 1 1  -20   -7    1 f  271.893   8.7526  849.583   54.484  797.617   76.908  901.938   77.196  263.037   12.793  279.833   12.062 -16.79532 17.58251 
1 1 1  -20   -7    2 o  249.944   8.4213  718.081   48.184  743.089   68.147  693.080   68.137  253.933   11.738  245.171   12.161 8.761658 16.90207 
1 1 1  -20   -7    3 o   35.413   12.614   12.340   12.897   0.0000   0.0000   12.340   12.897  ?   ?    35.413   12.614 0.000000 12.61367 
1 1 1  -20   -7    4 o  283.036   12.763  924.646   82.597   0.0000   0.0000  924.646   82.597  ?   ?   283.036   12.763 0.000000 12.76263 
1 1 1  -20   -7    6 o  404.271   11.053  1883.62  102.338  1858.23  144.186  1909.40  145.276  400.413   15.739  405.925   15.641 -5.511658 22.18873 
1 1 1  -20   -7    7 o  439.703   16.776  2246.39  168.791   0.0000   0.0000  2246.39  168.791  ?   ?   439.703   16.776 0.000000 16.77596 
1 1 1  -20   -7    8 o  537.062   19.580  3371.98  240.659   0.0000   0.0000  3371.98  240.659  ?   ?   537.062   19.580 0.000000 19.57968 
1 1 1  -20   -7    9 f   92.853   7.6193   99.790   16.076   95.421   22.224  104.585   23.282   90.302   10.960   94.602   10.937 -4.299858 15.48313 
1 1 1  -20   -7   10 o  417.838   11.394  2017.96  109.036  1985.64  153.345  2051.01  155.070  412.711   16.240  419.495   16.155 -6.784546 22.90667 
1 1 1  -20   -7   11 o  278.865   12.699  902.707   80.967  902.707   80.967   0.0000   0.0000  278.865   12.699  ?   ?  0.000000 12.69855 
1 1 1  -20   -7   12 f   41.990   11.909   20.946   11.989   20.946   11.989   0.0000   0.0000   41.990   11.909  ?   ?  0.000000 11.90855 
1 1 1  -20   -7   13 o   81.167   12.074   78.030   21.784   78.030   21.784   0.0000   0.0000   81.167   12.074  ?   ?  0.000000 12.07428 
1 1 1  -20   -7   14 o  154.362   7.8409  275.343   27.655  280.522   38.083  269.564   40.226  155.261   10.766  151.992   11.633 3.269287 15.85079 
1 1 1  -20   -7   15 o  230.149   8.5147  612.322   44.847  604.559   61.945  620.872   65.011  227.766   11.905  230.687   12.338 -2.921112 17.14526 
1 1 1  -20   -7   16 o  101.062   12.264  120.591   27.833   0.0000   0.0000  120.591   27.833  ?   ?   101.062   12.264 0.000000 12.26420 
1 1 1  -20   -7   17 o  384.495   10.659  1718.36   93.863   0.0000   0.0000  1718.36   93.863  ?   ?   384.495   10.659 0.000000 10.65912 
1 1 1  -20   -7   18 f   65.150   8.0474   49.791   11.764   0.0000   0.0000   49.791   11.764  ?   ?    65.150   8.0474 0.000000 8.047404 
1 1 1  -20   -7   19 o  187.952   7.7438  409.123   33.294   0.0000   0.0000  409.123   33.294  ?   ?   187.952   7.7438 0.000000 7.743844 
1 1 1  -20   -7   20 o   43.558   10.338   23.012   10.167   0.0000   0.0000   23.012   10.167  ?   ?    43.558   10.338 0.000000 10.33760 
1 1 1  -20   -7   21 o  102.103   13.088  125.410   29.930   0.0000   0.0000  125.410   29.930  ?   ?   102.103   13.088 0.000000 13.08781 
1 1 1  -20   -7   22 o   98.467   13.344  117.837   29.347   0.0000   0.0000  117.837   29.347  ?   ?    98.467   13.344 0.000000 13.34394 
1 1 1  -20   -7   23 o  151.772   7.3465  269.016   25.485   0.0000   0.0000  269.016   25.485  ?   ?   151.772   7.3465 0.000000 7.346471 
1 1 1  -20   -7   24 o   83.841   7.2513   82.717   13.800   0.0000   0.0000   82.717   13.800  ?   ?    83.841   7.2513 0.000000 7.251322 
1 1 1  -20   -7   25 o   89.528   7.8632   95.062   15.974   0.0000   0.0000   95.062   15.974  ?   ?    89.528   7.8632 0.000000 7.863199 
1 1 1  -20   -7   27 o   60.278   10.848   45.721   14.440   0.0000   0.0000   45.721   14.440  ?   ?    60.278   10.848 0.000000 10.84833 
1 1 1  -20   -7   28 o   75.528   8.4017   69.407   14.301   0.0000   0.0000   69.407   14.301  ?   ?    75.528   8.4017 0.000000 8.401679 
1 1 1  -20   -7   29 o   77.685   8.1111   73.592   14.232   0.0000   0.0000   73.592   14.232  ?   ?    77.685   8.1111 0.000000 8.111051 
1 1 1  -20   -7   30 o   16.410   7.7992  -8.9367   7.9817   0.0000   0.0000  -8.9367   7.9817  ?   ?    16.410   7.7992 0.000000 7.799172 
1 1 1  -20   -7   31 o   67.274   8.8069   56.696   13.256   0.0000   0.0000   56.696   13.256  ?   ?    67.274   8.8069 0.000000 8.806902 
1 1 1  -20   -7   32 o   36.881   10.846   18.326   9.7785   0.0000   0.0000   18.326   9.7785  ?   ?    36.881   10.846 0.000000 10.84559 
1 1 1  -20   -7   33 o   47.366   10.186   29.986   10.732   0.0000   0.0000   29.986   10.732  ?   ?    47.366   10.186 0.000000 10.18605 
1 1 1  -20   -6    1 o   21.345   8.6724   1.9970   6.6401   8.3285   9.4560  -4.1620   9.3263   29.730   10.774   21.068   9.4215 8.662621 14.31264 
1 1 1  -20   -6    2 o  562.614   14.041  3644.66  181.098  3742.63  256.171  3546.79  256.052  568.556   19.684  553.309   20.220 15.24652 28.21929 
1 1 1  -20   -6    3 o  357.252   10.162  1468.04   83.140  1405.70  117.377  1530.80  117.780  348.907   14.708  364.228   14.133 -15.32040 20.39739 
1 1 1  -20   -6    5 o  260.066   12.253  780.856   72.847   0.0000   0.0000  780.856   72.847  ?   ?   260.066   12.253 0.000000 12.25334 
1 1 1  -20   -6    6 o  367.929   14.827  1567.02  124.803   0.0000   0.0000  1567.02  124.803  ?   ?   367.929   14.827 0.000000 14.82703 
1 1 1  -20   -6    7 o  379.697   15.172  1671.19  131.799   0.0000   0.0000  1671.19  131.799  ?   ?   379.697   15.172 0.000000 15.17234 
1 1 1  -20   -6    8 o  242.946   8.4575  679.634   47.031  670.615   65.995  688.942   67.042  240.772   11.994  244.042   12.020 -3.270691 16.98107 
1 1 1  -20   -6    9 o  604.198   15.033  4233.48  208.227  4062.97  293.760  4405.66  295.201  587.757   21.840  612.622   21.051 -24.86530 30.33360 
1 1 1  -20   -6   10 o   66.080   8.1179   50.986   12.039   50.560   16.254   51.504   17.920   65.269   11.271   65.701   12.351 -0.4317932 16.72047 
1 1 1  -20   -6   11 o   48.527   10.037   28.160   10.797   27.116   13.992   29.698   16.976   47.558   12.625   49.939   14.173 -2.380714 18.98048 
1 1 1  -20   -6   12 o  106.084   10.307  131.177   24.749  131.177   24.749   0.0000   0.0000  106.084   10.307  ?   ?  0.000000 10.30664 
1 1 1  -20   -6   13 o  286.078   12.937  952.607   84.621  952.607   84.621   0.0000   0.0000  286.078   12.937  ?   ?  0.000000 12.93661 
1 1 1  -20   -6   14 o  189.477   11.164  417.435   48.277  417.435   48.277   0.0000   0.0000  189.477   11.164  ?   ?  0.000000 11.16371 
1 1 1  -20   -6   15 o  204.316   8.2534  482.393   38.578  466.138   53.347  500.213   55.854  200.025   11.685  207.195   11.808 -7.170059 16.61222 
1 1 1  -20   -6   16 o  132.666   7.9554  203.769   24.084  230.834   32.270  169.739   36.185  140.830   10.062  119.884   13.395 20.94575 16.75289 
1 1 1  -20   -6   17 o  279.772   8.9879  906.312   57.570   0.0000   0.0000  906.312   57.570  ?   ?   279.772   8.9879 0.000000 8.987868 
1 1 1  -20   -6   18 o   55.859   8.6708   36.935   10.743   0.0000   0.0000   36.935   10.743  ?   ?    55.859   8.6708 0.000000 8.670758 
1 1 1  -20   -6   19 o  177.700   12.180  371.137   49.319   0.0000   0.0000  371.137   49.319  ?   ?   177.700   12.180 0.000000 12.18032 
1 1 1  -20   -6   20 o  168.233   7.5494  328.120   29.041   0.0000   0.0000  328.120   29.041  ?   ?   168.233   7.5494 0.000000 7.549395 
1 1 1  -20   -6   21 o   96.114   7.2772  107.585   15.915   0.0000   0.0000  107.585   15.915  ?   ?    96.114   7.2772 0.000000 7.277195 
1 1 1  -20   -6   22 o   55.609   15.398   38.672   20.301   0.0000   0.0000   38.672   20.301  ?   ?    55.609   15.398 0.000000 15.39848 
1 1 1  -20   -6   23 o   35.440   14.542   6.8098   18.897   0.0000   0.0000   6.8098   18.897  ?   ?    35.440   14.542 0.000000 14.54226 
1 1 1  -20   -6   24 o   63.191   7.9178   47.477   11.219   0.0000   0.0000   47.477   11.219  ?   ?    63.191   7.9178 0.000000 7.917765 
1 1 1  -20   -6   25 o   91.572   14.013  106.012   28.483   0.0000   0.0000  106.012   28.483  ?   ?    91.572   14.013 0.000000 14.01314 
1 1 1  -20   -6   26 o   97.972   7.6704  113.943   17.090   0.0000   0.0000  113.943   17.090  ?   ?    97.972   7.6704 0.000000 7.670387 
1 1 1  -20   -6   27 o   67.045   10.157   55.669   15.122   0.0000   0.0000   55.669   15.122  ?   ?    67.045   10.157 0.000000 10.15656 
1 1 1  -20   -6   28 o   61.859   11.019   48.640   15.053   0.0000   0.0000   48.640   15.053  ?   ?    61.859   11.019 0.000000 11.01924 
1 1 1  -20   -6   29 o   73.365   8.8371   66.302   14.564   0.0000   0.0000   66.302   14.564  ?   ?    73.365   8.8371 0.000000 8.837053 
1 1 1  -20   -6   30 o   56.732   9.2325   40.417   11.595   0.0000   0.0000   40.417   11.595  ?   ?    56.732   9.2325 0.000000 9.232481 
1 1 1  -20   -6   31 o   18.157   8.3521  -4.8057   7.9887   0.0000   0.0000  -4.8057   7.9887  ?   ?    18.157   8.3521 0.000000 8.352129 
1 1 1  -20   -6   32 o   28.798   10.957   9.0750   10.004   0.0000   0.0000   9.0750   10.004  ?   ?    28.798   10.957 0.000000 10.95670 
1 1 1  -20   -6   33 o   32.317   11.204   13.506   10.127   0.0000   0.0000   13.506   10.127  ?   ?    32.317   11.204 0.000000 11.20366 
1 1 1  -20   -5    1 o  296.103   9.1356  1007.59   61.938  959.243   87.375  1056.43   87.814  288.486   13.247  302.844   12.677 -14.35800 18.33554 
1 1 1  -20   -5    2 o  419.630   11.287  2025.64  108.481  1965.28  153.300  2086.19  153.531  412.531   16.242  425.138   15.780 -12.60666 22.64554 
1 1 1  -20   -5    3 o  321.152   13.557  1189.85   99.587  1189.85   99.587   0.0000   0.0000  321.152   13.557  ?   ?  0.000000 13.55727 
1 1 1  -20   -5    4 o  201.976   11.205  470.732   51.677   0.0000   0.0000  470.732   51.677  ?   ?   201.976   11.205 0.000000 11.20476 
1 1 1  -20   -5    5 f  265.259   12.395  812.337   75.165   0.0000   0.0000  812.337   75.165  ?   ?   265.259   12.395 0.000000 12.39506 
1 1 1  -20   -5    6 o  235.325   11.841  639.631   63.673   0.0000   0.0000  639.631   63.673  ?   ?   235.325   11.841 0.000000 11.84095 
1 1 1  -20   -5    7 o  216.073   11.545  539.609   56.979   0.0000   0.0000  539.609   56.979  ?   ?   216.073   11.545 0.000000 11.54506 
1 1 1  -20   -5    8 o  220.559   8.1523  560.061   41.149  544.972   57.743  575.630   58.654  217.063   11.647  223.125   11.506 -6.062576 16.37165 
1 1 1  -20   -5    9 f  253.205   8.6238  738.492   49.985  710.660   70.212  767.094   71.176  247.730   12.403  257.465   12.093 -9.734650 17.32242 
1 1 1  -20   -5   10 o  268.901   8.9030  833.381   54.806  799.100   76.797  868.961   78.238  262.536   12.799  273.868   12.495 -11.33249 17.88644 
1 1 1  -20   -5   11 o   99.208   7.7361  113.920   17.455  118.195   23.776  108.922   25.707  100.670   10.455   96.343   11.892 4.327065 15.83381 
1 1 1  -20   -5   12 o  180.527   7.8866  375.902   32.560  356.126   45.047  397.536   47.116  175.127   11.281  185.093   11.156 -9.965927 15.86513 
1 1 1  -20   -5   13 o  208.955   11.483  507.131   54.795  507.131   54.795   0.0000   0.0000  208.955   11.483  ?   ?  0.000000 11.48311 
1 1 1  -20   -5   14 o  286.519   13.039  956.616   85.421  956.616   85.421   0.0000   0.0000  286.519   13.039  ?   ?  0.000000 13.03920 
1 1 1  -20   -5   15 o  280.143   12.970  915.551   83.070  915.551   83.070   0.0000   0.0000  280.143   12.970  ?   ?  0.000000 12.97012 
1 1 1  -20   -5   16 o  333.501   10.107  1289.05   77.182  1311.27  107.642  1265.54  110.728  334.653   14.062  328.414   14.745 6.239410 20.37561 
1 1 1  -20   -5   17 o  227.698   8.5948  599.970   44.783  599.609   61.920  600.367   64.847  226.628   11.961  226.571   12.534 0.5754089E-01 17.32500 
1 1 1  -20   -5   18 o  252.865   8.5759  740.451   49.641   0.0000   0.0000  740.451   49.641  ?   ?   252.865   8.5759 0.000000 8.575923 
1 1 1  -20   -5   19 o  110.248   7.2635  140.924   18.255   0.0000   0.0000  140.924   18.255  ?   ?   110.248   7.2635 0.000000 7.263494 
1 1 1  -20   -5   20 o   86.422   13.685   90.159   26.211   0.0000   0.0000   90.159   26.211  ?   ?    86.422   13.685 0.000000 13.68521 
1 1 1  -20   -5   21 o  195.800   7.8843  445.417   35.317   0.0000   0.0000  445.417   35.317  ?   ?   195.800   7.8843 0.000000 7.884261 
1 1 1  -20   -5   22 o   81.560   7.3658   77.834   13.624   0.0000   0.0000   77.834   13.624  ?   ?    81.560   7.3658 0.000000 7.365839 
1 1 1  -20   -5   23 o   26.159   11.760  -6.0487   14.741   0.0000   0.0000  -6.0487   14.741  ?   ?    26.159   11.760 0.000000 11.76002 
1 1 1  -20   -5   24 o   53.426   16.394   36.386   21.995   0.0000   0.0000   36.386   21.995  ?   ?    53.426   16.394 0.000000 16.39446 
1 1 1  -20   -5   25 o   56.590   9.4229   38.982   11.795   0.0000   0.0000   38.982   11.795  ?   ?    56.590   9.4229 0.000000 9.422937 
1 1 1  -20   -5   26 o   30.935   8.8852   11.686   6.6330   0.0000   0.0000   11.686   6.6330  ?   ?    30.935   8.8852 0.000000 8.885229 
1 1 1  -20   -5   27 o   80.339   8.1688   77.546   14.836   0.0000   0.0000   77.546   14.836  ?   ?    80.339   8.1688 0.000000 8.168759 
1 1 1  -20   -5   28 o   71.932   10.062   64.332   16.139   0.0000   0.0000   64.332   16.139  ?   ?    71.932   10.062 0.000000 10.06187 
1 1 1  -20   -5   29 o   19.803   8.9999  -4.2345   8.9145   0.0000   0.0000  -4.2345   8.9145  ?   ?    19.803   8.9999 0.000000 8.999906 
1 1 1  -20   -5   30 o   46.991   10.285   28.451   10.771   0.0000   0.0000   28.451   10.771  ?   ?    46.991   10.285 0.000000 10.28521 
1 1 1  -20   -5   31 o   35.793   10.971   16.723   9.8535   0.0000   0.0000   16.723   9.8535  ?   ?    35.793   10.971 0.000000 10.97105 
1 1 1  -20   -5   32 o   29.619   10.318   10.727   8.5944   0.0000   0.0000   10.727   8.5944  ?   ?    29.619   10.318 0.000000 10.31809 
1 1 1  -20   -5   33 o   35.065   10.744   16.426   9.4516   0.0000   0.0000   16.426   9.4516  ?   ?    35.065   10.744 0.000000 10.74440 
1 1 1  -20   -4    1 o  364.429   10.288  1526.66   85.866  1505.28  121.292  1548.14  121.576  361.329   14.674  366.470   14.500 -5.141266 20.62914 
1 1 1  -20   -4    2 o  259.768   12.179  777.723   72.323  777.723   72.323   0.0000   0.0000  259.768   12.179  ?   ?  0.000000 12.17870 
1 1 1  -20   -4    3 f  184.857   7.6848  392.954   32.495  393.320   45.731  392.581   46.183  184.649   10.851  184.462   10.971 0.1873169 15.43092 
1 1 1  -20   -4    4 o  216.969   8.0331  541.333   39.887  599.329   56.441  483.471   56.375  228.025   10.828  204.596   12.073 23.42914 16.21784 
1 1 1  -20   -4    5 o  124.794   10.528  180.411   29.839   0.0000   0.0000  180.411   29.839  ?   ?   124.794   10.528 0.000000 10.52844 
1 1 1  -20   -4    6 o  233.486   11.802  629.623   62.968   0.0000   0.0000  629.623   62.968  ?   ?   233.486   11.802 0.000000 11.80247 
1 1 1  -20   -4    7 o  248.751   12.136  715.185   68.995   0.0000   0.0000  715.185   68.995  ?   ?   248.751   12.136 0.000000 12.13565 
1 1 1  -20   -4    8 o  304.620   9.3704  1068.86   65.358  1058.21   92.108  1079.66   92.756  302.342   13.322  305.405   13.280 -3.062988 18.81057 
1 1 1  -20   -4    9 o  332.267   9.8546  1272.67   74.980  1291.04  105.669  1254.05  106.411  333.741   13.841  328.835   14.149 4.905884 19.79342 
1 1 1  -20   -4   10 o  373.241   10.610  1607.92   90.691  1511.61  127.585  1706.29  128.939  360.471   15.475  383.288   14.702 -22.81778 21.34547 
1 1 1  -20   -4   11 f  306.482   9.4994  1083.73   66.661  1030.88   93.594  1138.14   94.967  297.844   13.745  313.131   13.260 -15.28699 19.09807 
1 1 1  -20   -4   12 o  326.683   9.8893  1232.66   73.976  1260.32  104.044  1204.38  105.201  329.146   13.820  321.575   14.306 7.570801 19.89103 
1 1 1  -20   -4   13 o  288.011   9.3183  958.133   61.443  1000.49   86.238  914.458   87.563  293.311   12.857  280.124   13.677 13.18643 18.77103 
1 1 1  -20   -4   14 o  247.949   12.326  715.369   69.844  715.369   69.844   0.0000   0.0000  247.949   12.326  ?   ?  0.000000 12.32631 
1 1 1  -20   -4   15 o  267.992   12.694  837.079   77.767  837.079   77.767   0.0000   0.0000  267.992   12.694  ?   ?  0.000000 12.69437 
1 1 1  -20   -4   16 o  159.781   7.9580  295.161   29.058  270.777   39.797  323.005   42.526  152.304   11.483  166.485   11.208 -14.18130 16.04590 
1 1 1  -20   -4   17 o  468.835   12.633  2564.86  135.655  2614.65  190.320  2513.44  193.407  469.378   17.719  459.584   18.394 9.793976 25.54064 
1 1 1  -20   -4   18 o  128.821   11.951  195.105   34.891   0.0000   0.0000  195.105   34.891  ?   ?   128.821   11.951 0.000000 11.95105 
1 1 1  -20   -4   19 o   83.110   7.5997   80.437   14.319   0.0000   0.0000   80.437   14.319  ?   ?    83.110   7.5997 0.000000 7.599731 
1 1 1  -20   -4   20 o  117.731   7.2602  160.808   19.499   0.0000   0.0000  160.808   19.499  ?   ?   117.731   7.2602 0.000000 7.260199 
1 1 1  -20   -4   21 o   96.944   7.3563  109.445   16.227   0.0000   0.0000  109.445   16.227  ?   ?    96.944   7.3563 0.000000 7.356310 
1 1 1  -20   -4   22 o  112.324   7.3207  147.034   18.748   0.0000   0.0000  147.034   18.748  ?   ?   112.324   7.3207 0.000000 7.320683 
1 1 1  -20   -4   23 o   69.229   7.5671   56.479   11.814   0.0000   0.0000   56.479   11.814  ?   ?    69.229   7.5671 0.000000 7.567107 
1 1 1  -20   -4   25 o  152.787   12.743  287.146   44.226   0.0000   0.0000  287.146   44.226  ?   ?   152.787   12.743 0.000000 12.74266 
1 1 1  -20   -4   26 o   38.537   8.8097   18.322   7.6126   0.0000   0.0000   18.322   7.6126  ?   ?    38.537   8.8097 0.000000 8.809660 
1 1 1  -20   -4   27 o   56.918   8.0476   39.174   10.208   0.0000   0.0000   39.174   10.208  ?   ?    56.918   8.0476 0.000000 8.047628 
1 1 1  -20   -4   28 o   46.840   10.420   27.874   10.900   0.0000   0.0000   27.874   10.900  ?   ?    46.840   10.420 0.000000 10.41985 
1 1 1  -20   -4   29 o   80.328   9.2450   79.562   16.714   0.0000   0.0000   79.562   16.714  ?   ?    80.328   9.2450 0.000000 9.245028 
1 1 1  -20   -4   30 o   24.398   10.030   3.4823   9.0105   0.0000   0.0000   3.4823   9.0105  ?   ?    24.398   10.030 0.000000 10.02977 
1 1 1  -20   -4   31 o   36.297   10.871   17.211   9.7525   0.0000   0.0000   17.211   9.7525  ?   ?    36.297   10.871 0.000000 10.87090 
1 1 1  -20   -4   32 o   42.904   10.300   24.322   10.002   0.0000   0.0000   24.322   10.002  ?   ?    42.904   10.300 0.000000 10.29984 
1 1 1  -20   -4   33 o   29.135   10.370   10.214   8.7149   0.0000   0.0000   10.214   8.7149  ?   ?    29.135   10.370 0.000000 10.36972 
1 1 1  -20   -3    1 o  216.719   11.356  541.196   56.220  541.196   56.220   0.0000   0.0000  216.719   11.356  ?   ?  0.000000 11.35563 
1 1 1  -20   -3    2 o  853.472   20.179  8425.80  394.807  8473.71  558.268  8377.87  558.415  851.528   28.639  846.594   28.815 4.934326 40.62644 
1 1 1  -20   -3    3 o  582.275   14.470  3906.98  193.145  3720.82  272.968  4093.62  273.328  566.173   21.068  594.228   20.094 -28.05511 29.11371 
1 1 1  -20   -3    4 o  464.216   17.314  2494.77  183.931   0.0000   0.0000  2494.77  183.931  ?   ?   464.216   17.314 0.000000 17.31397 
1 1 1  -20   -3    5 o  340.859   14.135  1342.64  110.209   0.0000   0.0000  1342.64  110.209  ?   ?   340.859   14.135 0.000000 14.13474 
1 1 1  -20   -3    6 o  356.056   14.533  1466.65  118.375   0.0000   0.0000  1466.65  118.375  ?   ?   356.056   14.533 0.000000 14.53308 
1 1 1  -20   -3    7 o  155.449   10.719  279.566   37.962   0.0000   0.0000  279.566   37.962  ?   ?   155.449   10.719 0.000000 10.71854 
1 1 1  -20   -3    8 o  236.426   12.022  646.502   64.945   0.0000   0.0000  646.502   64.945  ?   ?   236.426   12.022 0.000000 12.02200 
1 1 1  -20   -3    9 o  126.153   7.4652  183.552   21.493  186.013   29.557  180.790   31.310  126.653   10.268  124.733   11.064 1.920067 15.09458 
1 1 1  -20   -3   10 o   37.996   10.112   17.223   8.9618   17.714   11.263   16.375   14.795   38.979   11.685   39.402   13.547 -0.4228706 17.89005 
1 1 1  -20   -3   11 f  181.701   7.8869  380.586   32.774  395.544   45.864  364.979   46.850  184.780   10.875  177.342   11.587 7.437698 15.89152 
1 1 1  -20   -3   12 o  258.345   8.8522  769.995   52.349  775.502   73.616  764.361   74.457  258.453   12.462  256.522   12.701 1.930542 17.79337 
1 1 1  -20   -3   13 o  131.947   7.7069  201.126   23.210  221.865   32.173  178.618   33.517  138.212   10.227  123.604   11.979 14.60823 15.75028 
1 1 1  -20   -3   14 o  139.463   10.815  226.398   34.307  226.398   34.307   0.0000   0.0000  139.463   10.815  ?   ?  0.000000 10.81493 
1 1 1  -20   -3   15 o  169.447   11.060  334.056   42.727  334.056   42.727   0.0000   0.0000  169.447   11.060  ?   ?  0.000000 11.05998 
1 1 1  -20   -3   16 o  110.173   10.940  142.065   27.267  142.065   27.267   0.0000   0.0000  110.173   10.940  ?   ?  0.000000 10.94044 
1 1 1  -20   -3   17 f  122.579   8.0381  174.143   22.463  169.928   30.850  178.899   32.771  120.431   11.307  123.499   11.715 -3.068161 16.28150 
1 1 1  -20   -3   18 f  219.717   8.6262  559.121   43.365  616.403   60.223  497.433   62.495  229.820   11.467  205.739   13.322 24.08170 17.57753 
1 1 1  -20   -3   19 o  211.151   7.9898  516.100   38.605   0.0000   0.0000  516.100   38.605  ?   ?   211.151   7.9898 0.000000 7.989846 
1 1 1  -20   -3   20 o  199.292   7.8690  460.410   35.880   0.0000   0.0000  460.410   35.880  ?   ?   199.292   7.8690 0.000000 7.868955 
1 1 1  -20   -3   21 f  155.568   7.4264  280.936   26.408   0.0000   0.0000  280.936   26.408  ?   ?   155.568   7.4264 0.000000 7.426428 
1 1 1  -20   -3   22 o  103.178   7.3053  124.143   17.167   0.0000   0.0000  124.143   17.167  ?   ?   103.178   7.3053 0.000000 7.305273 
1 1 1  -20   -3   24 o   91.960   7.3548   99.327   15.376   0.0000   0.0000   99.327   15.376  ?   ?    91.960   7.3548 0.000000 7.354776 
1 1 1  -20   -3   25 o   57.724   16.121   43.633   22.148   0.0000   0.0000   43.633   22.148  ?   ?    57.724   16.121 0.000000 16.12107 
1 1 1  -20   -3   26 o  108.472   13.733  148.661   33.385   0.0000   0.0000  148.661   33.385  ?   ?   108.472   13.733 0.000000 13.73297 
1 1 1  -20   -3   27 o   63.870   7.6388   48.909   10.963   0.0000   0.0000   48.909   10.963  ?   ?    63.870   7.6388 0.000000 7.638847 
1 1 1  -20   -3   28 o   89.383   7.6107   95.656   15.447   0.0000   0.0000   95.656   15.447  ?   ?    89.383   7.6107 0.000000 7.610734 
1 1 1  -20   -3   29 o   45.754   10.826   26.985   11.177   0.0000   0.0000   26.985   11.177  ?   ?    45.754   10.826 0.000000 10.82583 
1 1 1  -20   -3   30 o  143.971   9.4621  255.564   31.056   0.0000   0.0000  255.564   31.056  ?   ?   143.971   9.4621 0.000000 9.462145 
1 1 1  -20   -3   31 o   36.201   10.776   17.080   9.6057   0.0000   0.0000   17.080   9.6057  ?   ?    36.201   10.776 0.000000 10.77609 
1 1 1  -20   -3   32 o   22.161   9.1971   2.6094   7.6743   0.0000   0.0000   2.6094   7.6743  ?   ?    22.161   9.1971 0.000000 9.197085 
1 1 1  -20   -3   33 o   46.220   10.042   28.032   10.335   0.0000   0.0000   28.032   10.335  ?   ?    46.220   10.042 0.000000 10.04174 
1 1 1  -20   -2    1 o  214.759   8.0046  530.071   39.340  518.800   55.601  541.370   55.669  212.158   11.475  216.761   11.241 -4.602646 16.06353 
1 1 1  -20   -2    2 o  423.158   11.369  2059.98  110.182  2088.48  155.829  2031.48  155.813  425.317   16.011  419.422   16.236 5.895081 22.80234 
1 1 1  -20   -2    3 o  315.229   13.482  1146.39   97.202   0.0000   0.0000  1146.39   97.202  ?   ?   315.229   13.482 0.000000 13.48195 
1 1 1  -20   -2    4 o  353.326   10.144  1436.38   82.080  1392.04  115.878  1481.03  116.280  347.118   14.595  358.135   14.191 -11.01672 20.35666 
1 1 1  -20   -2    5 f  283.258   9.0166  923.035   58.475  900.441   82.499  945.846   82.894  279.227   12.923  286.237   12.664 -7.009888 18.09389 
1 1 1  -20   -2    6 f  325.045   13.779  1221.52  102.443   0.0000   0.0000  1221.52  102.443  ?   ?   325.045   13.779 0.000000 13.77933 
1 1 1  -20   -2    7 o  216.451   11.678  541.524   57.733   0.0000   0.0000  541.524   57.733  ?   ?   216.451   11.678 0.000000 11.67811 
1 1 1  -20   -2    8 o  204.893   11.508  485.529   53.838   0.0000   0.0000  485.529   53.838  ?   ?   204.893   11.508 0.000000 11.50837 
1 1 1  -20   -2    9 o  224.545   11.856  583.487   60.815   0.0000   0.0000  583.487   60.815  ?   ?   224.545   11.856 0.000000 11.85638 
1 1 1  -20   -2   10 o  241.977   8.5714  674.664   47.472  702.720   66.973  646.331   67.301  246.378   11.893  236.143   12.476 10.23436 17.23654 
1 1 1  -20   -2   11 o  357.902   10.378  1479.15   85.061  1473.70  119.986  1484.64  120.606  355.913   14.738  357.226   14.759 -1.312927 20.85746 
1 1 1  -20   -2   12 o  258.490   8.8495  770.834   52.363  742.821   73.722  799.354   74.386  252.864   12.759  262.429   12.400 -9.564331 17.79170 
1 1 1  -20   -2   13 o   49.094   10.130   28.850   11.022   32.513   14.727   24.185   16.619   51.932   12.518   45.744   14.287 6.188290 18.99494 
1 1 1  -20   -2   14 o   93.130   8.3241  100.757   17.585  108.644   23.945   91.525   25.907   96.269   11.050   87.787   13.288 8.481453 17.28263 
1 1 1  -20   -2   15 o   97.229   11.435  111.047   25.000  111.047   25.000   0.0000   0.0000   97.229   11.435  ?   ?  0.000000 11.43458 
1 1 1  -20   -2   16 o   44.282   13.185   23.154   14.379   23.154   14.379   0.0000   0.0000   44.282   13.185  ?   ?  0.000000 13.18513 
1 1 1  -20   -2   17 o  226.300   12.056  597.618   62.317  597.618   62.317   0.0000   0.0000  226.300   12.056  ?   ?  0.000000 12.05574 
1 1 1  -20   -2   18 o  281.582   9.4090  919.295   60.651  896.643   84.336  943.560   87.288  276.501   13.344  283.600   13.464 -7.099426 18.95698 
1 1 1  -20   -2   19 o  253.866   9.1123  747.812   52.945  827.041   73.796  663.769   76.005  265.755   12.145  237.167   14.042 28.58876 18.56583 
1 1 1  -20   -2   20 o  263.732   8.6989  807.598   52.521   0.0000   0.0000  807.598   52.521  ?   ?   263.732   8.6989 0.000000 8.698882 
1 1 1  -20   -2   21 o  110.681   7.1986  142.386   18.166   0.0000   0.0000  142.386   18.166  ?   ?   110.681   7.1986 0.000000 7.198640 
1 1 1  -20   -2   22 o  102.834   13.356  128.112   30.742   0.0000   0.0000  128.112   30.742  ?   ?   102.834   13.356 0.000000 13.35594 
1 1 1  -20   -2   23 o   93.303   7.2360  101.867   15.356   0.0000   0.0000  101.867   15.356  ?   ?    93.303   7.2360 0.000000 7.236017 
1 1 1  -20   -2   24 o  103.565   7.2276  125.718   17.052   0.0000   0.0000  125.718   17.052  ?   ?   103.565   7.2276 0.000000 7.227556 
1 1 1  -20   -2   25 o   65.281   7.5753   50.600   11.126   0.0000   0.0000   50.600   11.126  ?   ?    65.281   7.5753 0.000000 7.575250 
1 1 1  -20   -2   26 o  131.943   13.208  217.580   39.414   0.0000   0.0000  217.580   39.414  ?   ?   131.943   13.208 0.000000 13.20812 
1 1 1  -20   -2   27 o   42.460   15.351   21.494   19.181   0.0000   0.0000   21.494   19.181  ?   ?    42.460   15.351 0.000000 15.35110 
1 1 1  -20   -2   28 o   63.079   8.5573   48.497   12.056   0.0000   0.0000   48.497   12.056  ?   ?    63.079   8.5573 0.000000 8.557290 
1 1 1  -20   -2   29 o   94.418   7.8990  107.412   16.941   0.0000   0.0000  107.412   16.941  ?   ?    94.418   7.8990 0.000000 7.898968 
1 1 1  -20   -2   30 o   55.781   9.4139   38.979   11.610   0.0000   0.0000   38.979   11.610  ?   ?    55.781   9.4139 0.000000 9.413861 
1 1 1  -20   -2   31 o   48.095   10.407   30.049   11.141   0.0000   0.0000   30.049   11.141  ?   ?    48.095   10.407 0.000000 10.40736 
1 1 1  -20   -2   32 o   34.994   10.718   16.026   9.4059   0.0000   0.0000   16.026   9.4059  ?   ?    34.994   10.718 0.000000 10.71767 
1 1 1  -20   -2   33 o   29.320   10.543   10.123   9.0318   0.0000   0.0000   10.123   9.0318  ?   ?    29.320   10.543 0.000000 10.54257 
1 1 1  -20   -1    1 o  180.070   7.6079  372.773   31.335  377.395   44.377  368.177   44.251  180.919   10.748  178.678   10.854 2.241531 15.27559 
1 1 1  -20   -1    2 o  282.091   12.648  917.336   81.584   0.0000   0.0000  917.336   81.584  ?   ?   282.091   12.648 0.000000 12.64800 
1 1 1  -20   -1    3 o  357.358   10.189  1468.95   83.382  1490.37  118.025  1447.61  117.814  359.336   14.357  354.103   14.544 5.233582 20.43645 
1 1 1  -20   -1    4 o  254.956   8.5766  747.528   50.056  746.440   70.655  748.625   70.926  254.350   12.153  254.719   12.182 -0.3688202 17.20703 
1 1 1  -20   -1    5 o  237.186   8.3542  647.106   45.354  591.493   63.890  703.601   64.394  226.264   12.364  246.972   11.404 -20.70718 16.82065 
1 1 1  -20   -1    6 o  485.930   12.641  2724.18  140.697  2686.92  198.842  2761.54  199.109  480.973   18.066  487.695   17.839 -6.721619 25.38928 
1 1 1  -20   -1    7 o  360.224   14.729  1502.89  121.378   0.0000   0.0000  1502.89  121.378  ?   ?   360.224   14.729 0.000000 14.72942 
1 1 1  -20   -1    8 o  433.121   16.648  2179.79  164.996   0.0000   0.0000  2179.79  164.996  ?   ?   433.121   16.648 0.000000 16.64845 
1 1 1  -20   -1    9 o  161.302   11.067  301.391   40.674   0.0000   0.0000  301.391   40.674  ?   ?   161.302   11.067 0.000000 11.06673 
1 1 1  -20   -1   10 o  312.549   9.6323  1126.43   68.933  1155.28   97.430  1097.52   97.543  315.628   13.497  307.522   13.872 8.105988 19.35433 
1 1 1  -20   -1   11 o  115.306   7.7453  153.634   20.355  161.484   28.668  145.654   28.905  117.803   10.733  111.710   11.449 6.093063 15.69321 
1 1 1  -20   -1   12 o  319.040   9.7798  1175.36   71.443  1202.96  100.871  1147.58  101.201  321.631   13.712  313.998   14.095 7.632111 19.66466 
1 1 1  -20   -1   13 o  196.625   8.1311  446.068   36.572  463.802   51.299  427.737   52.153  199.915   11.239  191.811   11.920 8.104401 16.38236 
1 1 1  -20   -1   14 o  162.900   7.8951  306.396   29.395  347.070   41.142  263.980   42.014  172.950   10.425  150.363   12.296 22.58672 16.12072 
1 1 1  -20   -1   15 f   58.837   9.9380   41.089   12.927   45.520   17.841   36.192   18.757   61.438   13.070   54.744   14.656 6.693684 19.63698 
1 1 1  -20   -1   16 o   62.391   13.423   47.059   18.629   47.059   18.629   0.0000   0.0000   62.391   13.423  ?   ?  0.000000 13.42325 
1 1 1  -20   -1   17 o   49.932   13.229   30.133   15.383   30.133   15.383   0.0000   0.0000   49.932   13.229  ?   ?  0.000000 13.22915 
1 1 1  -20   -1   19 o  219.950   8.6910  561.002   43.736  585.992   60.932  534.445   62.814  223.675   11.926  213.189   12.913 10.48666 17.57796 
1 1 1  -20   -1   20 o   75.179   7.7034   66.057   13.089   0.0000   0.0000   66.057   13.089  ?   ?    75.179   7.7034 0.000000 7.703404 
1 1 1  -20   -1   21 o  129.730   12.157  199.988   35.733   0.0000   0.0000  199.988   35.733  ?   ?   129.730   12.157 0.000000 12.15688 
1 1 1  -20   -1   22 o  126.908   9.1610  189.216   26.473   0.0000   0.0000  189.216   26.473  ?   ?   126.908   9.1610 0.000000 9.161000 
1 1 1  -20   -1   23 o  130.223   7.2846  197.938   21.660   0.0000   0.0000  197.938   21.660  ?   ?   130.223   7.2846 0.000000 7.284576 
1 1 1  -20   -1   24 o   63.478   7.7291   47.782   11.016   0.0000   0.0000   47.782   11.016  ?   ?    63.478   7.7291 0.000000 7.729079 
1 1 1  -20   -1   25 o   75.864   7.3967   68.024   12.701   0.0000   0.0000   68.024   12.701  ?   ?    75.864   7.3967 0.000000 7.396659 
1 1 1  -20   -1   26 o   30.261   8.8010   11.121   6.4703   0.0000   0.0000   11.121   6.4703  ?   ?    30.261   8.8010 0.000000 8.801024 
1 1 1  -20   -1   27 o   56.407   16.457   43.280   22.592   0.0000   0.0000   43.280   22.592  ?   ?    56.407   16.457 0.000000 16.45705 
1 1 1  -20   -1   28 o   48.123   16.492   30.840   21.922   0.0000   0.0000   30.840   21.922  ?   ?    48.123   16.492 0.000000 16.49213 
1 1 1  -20   -1   29 o   62.709   8.5438   48.105   11.963   0.0000   0.0000   48.105   11.963  ?   ?    62.709   8.5438 0.000000 8.543799 
1 1 1  -20   -1   30 o   25.760   9.8774   6.1774   8.1716   0.0000   0.0000   6.1774   8.1716  ?   ?    25.760   9.8774 0.000000 9.877412 
1 1 1  -20   -1   31 o   12.631   6.1923 -11.5069   6.0945   0.0000   0.0000 -11.5069   6.0945  ?   ?    12.631   6.1923 0.000000 6.192328 
1 1 1  -20   -1   32 f   56.013   9.8803   40.316   12.223   0.0000   0.0000   40.316   12.223  ?   ?    56.013   9.8803 0.000000 9.880329 
1 1 1  -20    0    1 o  169.182   10.531  330.122   40.640   0.0000   0.0000  330.122   40.640  ?   ?   169.182   10.531 0.000000 10.53067 
1 1 1  -20    0    2 o  735.879   17.679  6253.72  298.239  6038.17  422.165  6468.47  421.382  719.698   25.629  745.375   24.695 -25.67688 35.59011 
1 1 1  -20    0    3 o  315.784   9.4906  1146.81   68.626  1178.77   97.215  1115.06   96.890  319.653   13.295  310.828   13.631 8.824249 19.04115 
1 1 1  -20    0    4 o  148.552   7.3922  253.984   25.095  236.647   35.288  271.721   35.694  143.027   10.843  153.390   10.209 -10.36263 14.89285 
1 1 1  -20    0    5 o  503.465   12.956  2923.61  149.414  3035.98  211.348  2811.34  211.259  511.568   18.050  492.016   18.764 19.55164 26.03654 
1 1 1  -20    0    6 f  294.880   9.2377  1000.81   62.369  1004.81   87.949  996.769   88.460  294.867   13.043  293.659   13.174 1.208160 18.53845 
1 1 1  -20    0    7 o  216.120   11.674  539.905   57.626   0.0000   0.0000  539.905   57.626  ?   ?   216.120   11.674 0.000000 11.67442 
1 1 1  -20    0    8 o  266.019   12.644  818.729   76.890   0.0000   0.0000  818.729   76.890  ?   ?   266.019   12.644 0.000000 12.64446 
1 1 1  -20    0    9 o  460.378   17.450  2468.97  183.832   0.0000   0.0000  2468.97  183.832  ?   ?   460.378   17.450 0.000000 17.44991 
1 1 1  -20    0   10 o  308.872   13.651  1106.86   96.422   0.0000   0.0000  1106.86   96.422  ?   ?   308.872   13.651 0.000000 13.65125 
1 1 1  -20    0   11 o  167.804   7.9321  324.713   30.427  362.070   43.236  288.057   42.828  176.793   10.718  157.400   11.959 19.39342 16.05912 
1 1 1  -20    0   12 o  110.379   7.8184  140.922   19.655  157.475   27.581  123.840   28.018  116.324   10.454  102.743   12.129 13.58149 16.01283 
1 1 1  -20    0   13 o  236.725   8.6270  646.686   46.739  662.740   65.820  630.357   66.381  238.888   12.058  232.855   12.481 6.032715 17.35412 
1 1 1  -20    0   14 o  252.995   8.9066  739.179   51.575  733.745   72.490  744.750   73.396  251.116   12.633  252.978   12.696 -1.861694 17.91052 
1 1 1  -20    0   15 o  208.277   8.3636  500.972   39.852  516.040   55.894  485.391   56.837  210.667   11.619  204.146   12.200 6.520874 16.84763 
1 1 1  -20    0   16 o  350.475   10.442  1423.56   83.802  1451.20  117.986  1395.41  119.050  352.006   14.653  344.939   15.092 7.067078 21.03515 
1 1 1  -20    0   17 o   34.460   12.977   10.269   13.949   10.269   13.949   0.0000   0.0000   34.460   12.977  ?   ?  0.000000 12.97674 
1 1 1  -20    0   18 f   26.339   11.348  -1.0013   12.428  -1.0013   12.428   0.0000   0.0000   26.339   11.348  ?   ?  0.000000 11.34754 
1 1 1  -20    0   19 o  244.840   8.9440  695.502   50.117  639.714   69.847  754.702   71.952  233.183   13.119  253.667   12.411 -20.48404 18.05931 
1 1 1  -20    0   20 o  186.014   8.3623  401.851   35.568  414.633   49.348  388.031   51.311  187.870   11.514  181.362   12.416 6.507919 16.93288 
1 1 1  -20    0   21 o   44.104   10.141   23.628   10.039   0.0000   0.0000   23.628   10.039  ?   ?    44.104   10.141 0.000000 10.14075 
1 1 1  -20    0   22 o   59.903   7.8484   42.422   10.519   0.0000   0.0000   42.422   10.519  ?   ?    59.903   7.8484 0.000000 7.848375 
1 1 1  -20    0   23 o  175.102   7.5993  357.947   30.432   0.0000   0.0000  357.947   30.432  ?   ?   175.102   7.5993 0.000000 7.599262 
1 1 1  -20    0   24 f  105.375   7.2797  130.191   17.477   0.0000   0.0000  130.191   17.477  ?   ?   105.375   7.2797 0.000000 7.279692 
1 1 1  -20    0   25 o  105.775   7.0678  131.384   17.040   0.0000   0.0000  131.384   17.040  ?   ?   105.775   7.0678 0.000000 7.067832 
1 1 1  -20    0   26 o   71.495   8.1156   61.106   13.066   0.0000   0.0000   61.106   13.066  ?   ?    71.495   8.1156 0.000000 8.115584 
1 1 1  -20    0   27 o   90.899   7.4507   98.192   15.390   0.0000   0.0000   98.192   15.390  ?   ?    90.899   7.4507 0.000000 7.450741 
1 1 1  -20    0   28 o   86.604   14.541   98.992   27.847   0.0000   0.0000   98.992   27.847  ?   ?    86.604   14.541 0.000000 14.54103 
1 1 1  -20    0   29 o   21.420   10.250 -17.0545   14.278   0.0000   0.0000 -17.0545   14.278  ?   ?    21.420   10.250 0.000000 10.24970 
1 1 1  -20    0   30 o   23.062   9.3688   3.3294   7.7479   0.0000   0.0000   3.3294   7.7479  ?   ?    23.062   9.3688 0.000000 9.368764 
1 1 1  -20    0   31 o   35.276   10.510   16.056   9.1339   0.0000   0.0000   16.056   9.1339  ?   ?    35.276   10.510 0.000000 10.50992 
1 1 1  -20    0   32 o   25.655   9.7267   6.6013   7.8675   0.0000   0.0000   6.6013   7.8675  ?   ?    25.655   9.7267 0.000000 9.726739 
1 1 1  -20    1    1 f   77.771   7.3726   70.033   12.987   85.351   18.582   55.403   18.159   85.667   9.6282   68.419   12.016 17.24776 15.39746 
1 1 1  -20    1    2 o  315.997   9.4884  1148.15   68.656  1183.89   97.465  1112.95   96.729  320.402   13.298  310.591   13.618 9.810516 19.03436 
1 1 1  -20    1    3 o  323.963   9.6418  1207.16   71.527  1172.28  101.439  1241.65  100.871  318.644   13.920  328.033   13.442 -9.388519 19.35123 
1 1 1  -20    1    4 o  413.983   11.238  1973.51  106.557  1925.68  150.895  2021.09  150.495  407.926   16.168  418.029   15.732 -10.10297 22.55897 
1 1 1  -20    1    5 o   42.356   9.7112   21.454   9.2278   13.025   12.159   32.905   14.171   35.458   12.277   52.412   12.047 -16.95434 17.20059 
1 1 1  -20    1    6 o  269.176   8.8302  833.836   54.415  814.331   76.859  853.439   77.050  265.442   12.667  271.801   12.398 -6.359406 17.72509 
1 1 1  -20    1    7 o  213.567   8.1463  524.987   39.811  529.195   56.340  520.791   56.261  213.979   11.528  212.256   11.607 1.722824 16.35880 
1 1 1  -20    1    8 o  279.105   12.897  901.465   82.297   0.0000   0.0000  901.465   82.297  ?   ?   279.105   12.897 0.000000 12.89719 
1 1 1  -20    1    9 o  220.446   11.851  562.514   59.673   0.0000   0.0000  562.514   59.673  ?   ?   220.446   11.851 0.000000 11.85146 
1 1 1  -20    1   10 o  320.447   13.922  1191.95  102.029   0.0000   0.0000  1191.95  102.029  ?   ?   320.447   13.922 0.000000 13.92218 
1 1 1  -20    1   11 o  436.078   16.863  2221.08  168.262  2221.08  168.262   0.0000   0.0000  436.078   16.863  ?   ?  0.000000 16.86329 
1 1 1  -20    1   12 o  149.102   7.8991  256.606   26.903  242.864   38.324  269.958   37.776  144.439   11.673  152.478   10.879 -8.039551 15.95656 
1 1 1  -20    1   13 o  171.358   7.9937  338.875   31.315  324.836   44.001  353.285   44.578  167.140   11.555  174.409   11.209 -7.268875 16.09807 
1 1 1  -20    1   14 o  490.691   12.980  2798.34  145.883  2723.87  205.871  2873.46  206.751  480.557   18.723  493.911   18.292 -13.35376 26.17529 
1 1 1  -20    1   15 o  290.552   9.4857  976.088   63.097  997.922   88.922  953.946   89.547  292.576   13.293  285.894   13.703 6.682648 19.09093 
1 1 1  -20    1   16 o  196.904   8.3446  448.105   37.582  474.964   52.889  420.713   53.412  202.001   11.468  189.844   12.340 12.15715 16.84602 
1 1 1  -20    1   17 o  269.338   9.2338  839.914   56.929  865.541   80.057  813.699   80.971  272.148   12.869  263.624   13.443 8.524933 18.60918 
1 1 1  -20    1   18 o   74.593   12.286   66.507   20.279   66.507   20.279   0.0000   0.0000   74.593   12.286  ?   ?  0.000000 12.28629 
1 1 1  -20    1   19 o  130.484   11.458  200.124   33.928  200.124   33.928   0.0000   0.0000  130.484   11.458  ?   ?  0.000000 11.45845 
1 1 1  -20    1   20 o  147.609   11.365  256.463   38.160  256.463   38.160   0.0000   0.0000  147.609   11.365  ?   ?  0.000000 11.36468 
1 1 1  -20    1   21 o   53.189   8.1674   33.591   9.6410   0.0000   0.0000   33.591   9.6410  ?   ?    53.189   8.1674 0.000000 8.167409 
1 1 1  -20    1   22 o   80.062   7.3645   75.060   13.365   0.0000   0.0000   75.060   13.365  ?   ?    80.062   7.3645 0.000000 7.364491 
1 1 1  -20    1   23 o   66.093   7.8090   51.631   11.604   0.0000   0.0000   51.631   11.604  ?   ?    66.093   7.8090 0.000000 7.808986 
1 1 1  -20    1   24 o  123.245   7.1900  177.802   20.226   0.0000   0.0000  177.802   20.226  ?   ?   123.245   7.1900 0.000000 7.190009 
1 1 1  -20    1   25 o   92.169   7.5374  100.233   15.787   0.0000   0.0000  100.233   15.787  ?   ?    92.169   7.5374 0.000000 7.537369 
1 1 1  -20    1   26 o  125.958   7.3265  187.082   21.064   0.0000   0.0000  187.082   21.064  ?   ?   125.958   7.3265 0.000000 7.326456 
1 1 1  -20    1   27 o   34.692   10.537   14.841   9.1164   0.0000   0.0000   14.841   9.1164  ?   ?    34.692   10.537 0.000000 10.53692 
1 1 1  -20    1   28 o   56.443   8.6995   38.991   10.895   0.0000   0.0000   38.991   10.895  ?   ?    56.443   8.6995 0.000000 8.699497 
1 1 1  -20    1   29 o   39.584   14.627   18.444   17.559   0.0000   0.0000   18.444   17.559  ?   ?    39.584   14.627 0.000000 14.62746 
1 1 1  -20    1   30 o   31.657   13.654   3.3441   18.032   0.0000   0.0000   3.3441   18.032  ?   ?    31.657   13.654 0.000000 13.65370 
1 1 1  -20    1   31 o   18.221   7.9805  -0.8162   6.3601   0.0000   0.0000  -0.8162   6.3601  ?   ?    18.221   7.9805 0.000000 7.980473 
1 1 1  -20    1   32 o   72.474   8.0653   64.523   13.173   0.0000   0.0000   64.523   13.173  ?   ?    72.474   8.0653 0.000000 8.065340 
1 1 1  -20    2    1 o  236.576   8.2698  643.335   44.781  677.961   63.629  609.354   63.035  242.558   11.476  229.869   12.004 12.68880 16.60646 
1 1 1  -20    2    2 o  224.139   8.1409  577.594   41.761  575.986   59.226  579.185   58.893  223.477   11.600  224.110   11.502 -0.6329041 16.33560 
1 1 1  -20    2    3 o  338.002   9.8872  1314.32   76.529  1321.82  108.657  1306.95  107.805  338.338   14.039  336.432   14.009 1.905853 19.83301 
1 1 1  -20    2    4 o  463.802   12.195  2479.03  129.549  2387.10  183.507  2570.37  182.915  453.767   17.675  471.095   16.965 -17.32867 24.49902 
1 1 1  -20    2    5 o  145.998   7.4185  245.423   24.748  244.571   34.805  246.294   35.195  145.416   10.512  145.919   10.593 -0.5037842 14.92379 
1 1 1  -20    2    6 o  375.054   10.572  1620.56   90.806  1609.12  128.562  1631.95  128.278  372.752   15.076  375.427   14.935 -2.674530 21.22108 
1 1 1  -20    2    7 f  242.908   8.5309  679.206   47.431  700.429   67.459  658.458   66.701  246.173   11.990  238.625   12.234 7.548340 17.12968 
1 1 1  -20    2    8 f  298.555   13.278  1031.89   90.649   0.0000   0.0000  1031.89   90.649  ?   ?   298.555   13.278 0.000000 13.27781 
1 1 1  -20    2    9 o  237.632   12.073  653.725   65.554   0.0000   0.0000  653.725   65.554  ?   ?   237.632   12.073 0.000000 12.07323 
1 1 1  -20    2   10 o   81.558   11.739   78.373   21.316   0.0000   0.0000   78.373   21.316  ?   ?    81.558   11.739 0.000000 11.73855 
1 1 1  -20    2   11 o   91.644   11.634   98.595   23.892   0.0000   0.0000   98.595   23.892  ?   ?    91.644   11.634 0.000000 11.63416 
1 1 1  -20    2   12 o  177.956   8.0635  365.332   32.810  372.423   46.550  358.331   46.253  179.112   11.396  175.646   11.551 3.465424 16.22626 
1 1 1  -20    2   13 o  415.623   11.529  2000.84  109.740  1881.48  154.755  2121.57  155.641  400.639   16.888  425.969   15.967 -25.32959 23.24062 
1 1 1  -20    2   14 o   86.463   8.3312   86.939   16.309   91.604   22.841   82.087   23.295   88.206   11.575   83.208   12.606 4.998093 17.11444 
1 1 1  -20    2   15 o  184.911   8.2187  394.942   34.752  406.220   48.899  383.432   49.398  186.867   11.470  181.417   11.944 5.450089 16.55967 
1 1 1  -20    2   16 o  432.342   11.957  2173.14  118.392  2176.20  167.148  2170.06  167.715  429.568   17.007  428.901   17.092 0.6669006 24.11162 
1 1 1  -20    2   17 o  186.928   8.3097  404.192   35.520  400.761   49.815  407.741   50.661  185.282   11.789  186.867   11.888 -1.584534 16.74238 
1 1 1  -20    2   18 o  267.428   13.151  838.619   80.375  838.619   80.375   0.0000   0.0000  267.428   13.151  ?   ?  0.000000 13.15069 
1 1 1  -20    2   19 o  184.642   11.809  399.965   49.723  399.965   49.723   0.0000   0.0000  184.642   11.809  ?   ?  0.000000 11.80884 
1 1 1  -20    2   20 o   31.591   12.445   6.9556   13.247   6.9556   13.247   0.0000   0.0000   31.591   12.445  ?   ?  0.000000 12.44472 
1 1 1  -20    2   21 o   66.390   14.998   54.804   22.286   0.0000   0.0000   54.804   22.286  ?   ?    66.390   14.998 0.000000 14.99823 
1 1 1  -20    2   22 o   66.421   7.7678   52.003   11.605   0.0000   0.0000   52.003   11.605  ?   ?    66.421   7.7678 0.000000 7.767838 
1 1 1  -20    2   23 o   86.196   7.3125   87.115   14.313   0.0000   0.0000   87.115   14.313  ?   ?    86.196   7.3125 0.000000 7.312477 
1 1 1  -20    2   24 o   86.105   7.6727   87.384   14.987   0.0000   0.0000   87.384   14.987  ?   ?    86.105   7.6727 0.000000 7.672670 
1 1 1  -20    2   25 o   41.752   10.576   21.673   10.132   0.0000   0.0000   21.673   10.132  ?   ?    41.752   10.576 0.000000 10.57567 
1 1 1  -20    2   26 o   82.802   7.7933   81.526   14.619   0.0000   0.0000   81.526   14.619  ?   ?    82.802   7.7933 0.000000 7.793272 
1 1 1  -20    2   27 o   60.367   8.6332   44.252   11.607   0.0000   0.0000   44.252   11.607  ?   ?    60.367   8.6332 0.000000 8.633205 
1 1 1  -20    2   28 o   57.597   8.5146   40.451   10.904   0.0000   0.0000   40.451   10.904  ?   ?    57.597   8.5146 0.000000 8.514581 
1 1 1  -20    2   29 o   29.218   10.159   9.7340   8.3285   0.0000   0.0000   9.7340   8.3285  ?   ?    29.218   10.159 0.000000 10.15851 
1 1 1  -20    2   30 o   93.118   15.522  119.576   31.970   0.0000   0.0000  119.576   31.970  ?   ?    93.118   15.522 0.000000 15.52241 
1 1 1  -20    2   31 o   54.159   17.065   43.837   23.660   0.0000   0.0000   43.837   23.660  ?   ?    54.159   17.065 0.000000 17.06544 
1 1 1  -20    2   32 o   49.006   9.1406   30.369   9.8913   0.0000   0.0000   30.369   9.8913  ?   ?    49.006   9.1406 0.000000 9.140606 
1 1 1  -20    3    1 o  342.121   9.9281  1346.03   77.783  1410.42  110.221  1282.15  109.784  349.693   13.776  333.289   14.403 16.40393 19.93047 
1 1 1  -20    3    2 o  543.828   13.743  3409.63  171.197  3327.52  242.380  3491.37  241.839  535.581   19.775  548.795   19.253 -13.21368 27.59928 
1 1 1  -20    3    3 o  331.442   9.7971  1263.89   74.358  1230.41  105.331  1297.16  104.986  326.361   14.112  335.187   13.692 -8.825775 19.66251 
1 1 1  -20    3    4 o  367.963   10.452  1558.80   88.078  1413.01  124.768  1703.62  124.355  349.360   15.618  384.000   14.151 -34.64050 21.07524 
1 1 1  -20    3    5 o  147.192   7.4753  249.476   25.141  240.352   35.242  258.931   35.877  144.111   10.745  149.634   10.526 -5.523376 15.04168 
1 1 1  -20    3    6 o  384.566   10.762  1704.18   94.785  1738.18  134.409  1670.54  133.686  387.381   15.165  379.698   15.390 7.682983 21.60620 
1 1 1  -20    3    7 o  177.432   7.9036  362.531   32.067  391.395   45.872  334.944   44.846  184.000   10.924  170.071   11.571 13.92909 15.91340 
1 1 1  -20    3    8 o  268.378   12.608  833.556   77.350   0.0000   0.0000  833.556   77.350  ?   ?   268.378   12.608 0.000000 12.60754 
1 1 1  -20    3    9 o  356.471   14.707  1475.49  119.927   0.0000   0.0000  1475.49  119.927  ?   ?   356.471   14.707 0.000000 14.70709 
1 1 1  -20    3   10 o  195.561   11.416  443.125   50.959   0.0000   0.0000  443.125   50.959  ?   ?   195.561   11.416 0.000000 11.41641 
1 1 1  -20    3   11 o  274.122   12.909  872.230   80.895   0.0000   0.0000  872.230   80.895  ?   ?   274.122   12.909 0.000000 12.90926 
1 1 1  -20    3   12 o  141.404   10.984  232.430   35.327   0.0000   0.0000  232.430   35.327  ?   ?   141.404   10.984 0.000000 10.98407 
1 1 1  -20    3   13 o   92.974   8.1730  100.322   17.243   76.622   24.388  124.011   24.382   80.118   13.775  103.086   10.462 -22.96824 17.29744 
1 1 1  -20    3   14 o  153.535   7.9810  272.271   27.994  276.961   39.412  267.495   39.770  154.288   11.219  151.551   11.534 2.737595 16.09058 
1 1 1  -20    3   15 o  243.686   8.8429  686.133   49.318  670.360   69.429  702.197   70.067  239.859   12.671  245.560   12.488 -5.701401 17.79079 
1 1 1  -20    3   16 o  320.948   10.044  1193.32   73.811  1182.10  104.051  1204.69  104.722  317.705   14.323  320.753   14.278 -3.048737 20.22399 
1 1 1  -20    3   17 o   76.864   8.9721   69.196   15.512   80.186   21.675   57.656   22.211   82.233   11.838   68.927   14.516 13.30579 18.73120 
1 1 1  -20    3   18 o  272.231   13.318  870.035   82.862  870.035   82.862   0.0000   0.0000  272.231   13.318  ?   ?  0.000000 13.31794 
1 1 1  -20    3   19 o   75.820   12.770   69.160   21.409   69.160   21.409   0.0000   0.0000   75.820   12.770  ?   ?  0.000000 12.77044 
1 1 1  -20    3   20 o   63.895   13.606   50.031   19.318   50.031   19.318   0.0000   0.0000   63.895   13.606  ?   ?  0.000000 13.60598 
1 1 1  -20    3   21 o  114.200   11.746  155.422   30.313  155.422   30.313   0.0000   0.0000  114.200   11.746  ?   ?  0.000000 11.74621 
1 1 1  -20    3   22 o  137.679   7.4146  220.966   23.316   0.0000   0.0000  220.966   23.316  ?   ?   137.679   7.4146 0.000000 7.414604 
1 1 1  -20    3   23 o   90.626   7.8162   96.575   16.080   0.0000   0.0000   96.575   16.080  ?   ?    90.626   7.8162 0.000000 7.816153 
1 1 1  -20    3   24 o   68.458   8.7869   56.023   13.472   0.0000   0.0000   56.023   13.472  ?   ?    68.458   8.7869 0.000000 8.786871 
1 1 1  -20    3   25 f   95.284   7.5893  107.177   16.441   0.0000   0.0000  107.177   16.441  ?   ?    95.284   7.5893 0.000000 7.589326 
1 1 1  -20    3   26 o   65.855   8.2574   52.064   12.193   0.0000   0.0000   52.064   12.193  ?   ?    65.855   8.2574 0.000000 8.257401 
1 1 1  -20    3   27 o   21.646   8.9300   2.0720   7.1761   0.0000   0.0000   2.0720   7.1761  ?   ?    21.646   8.9300 0.000000 8.929958 
1 1 1  -20    3   28 o   51.248   9.0881   32.411   10.286   0.0000   0.0000   32.411   10.286  ?   ?    51.248   9.0881 0.000000 9.088089 
1 1 1  -20    3   29 o   93.505   7.6284  104.766   16.210   0.0000   0.0000  104.766   16.210  ?   ?    93.505   7.6284 0.000000 7.628364 
1 1 1  -20    3   30 o   60.946   8.7575   45.869   11.885   0.0000   0.0000   45.869   11.885  ?   ?    60.946   8.7575 0.000000 8.757545 
1 1 1  -20    3   31 o   31.802   13.795   3.4071   18.620   0.0000   0.0000   3.4071   18.620  ?   ?    31.802   13.795 0.000000 13.79536 
1 1 1  -20    4    1 o  409.434   11.148  1929.19  104.542  1841.93  147.898  2016.33  147.792  399.169   16.196  417.824   15.456 -18.65411 22.38772 
1 1 1  -20    4    2 o  179.274   7.6124  369.662   31.214  391.802   44.310  347.853   43.979  184.292   10.532  173.547   11.113 10.74557 15.31048 
1 1 1  -20    4    3 o  352.379   10.158  1429.06   81.970  1334.47  116.045  1523.26  115.801  339.698   14.938  363.177   13.935 -23.47910 20.42869 
1 1 1  -20    4    4 o  264.199   8.7424  803.051   52.877  840.180   75.187  766.717   74.377  269.780   12.189  257.622   12.632 12.15814 17.55388 
1 1 1  -20    4    5 o  356.285   10.265  1461.93   83.750  1493.88  118.823  1430.38  118.062  359.332   14.454  351.546   14.682 7.785614 20.60295 
1 1 1  -20    4    6 o  218.154   8.2055  547.749   40.963  561.263   58.180  534.464   57.685  220.392   11.556  215.023   11.747 5.369812 16.47812 
1 1 1  -20    4    7 o  187.099   7.9632  403.083   34.077  418.762   48.894  388.273   47.519  190.284   11.259  183.184   11.372 7.099701 16.00265 
1 1 1  -20    4    8 o  198.380   8.0521  453.260   36.543  494.191   52.088  413.588   51.281  206.738   11.030  188.935   11.900 17.80334 16.22612 
1 1 1  -20    4    9 o  314.744   13.695  1149.04   98.579   0.0000   0.0000  1149.04   98.579  ?   ?   314.744   13.695 0.000000 13.69518 
1 1 1  -20    4   10 o  343.930   14.424  1374.85  113.471   0.0000   0.0000  1374.85  113.471  ?   ?   343.930   14.424 0.000000 14.42387 
1 1 1  -20    4   11 o  132.062   11.010  202.819   33.030   0.0000   0.0000  202.819   33.030  ?   ?   132.062   11.010 0.000000 11.01038 
1 1 1  -20    4   12 o  162.875   11.118  308.053   41.264   0.0000   0.0000  308.053   41.264  ?   ?   162.875   11.118 0.000000 11.11813 
1 1 1  -20    4   13 o  164.000   7.9939  310.456   29.963  333.386   43.007  288.828   41.769  169.421   11.135  157.540   11.648 11.88045 16.11402 
1 1 1  -20    4   14 o  158.044   7.9350  288.454   28.657  264.455   40.661  312.141   40.395  150.599   11.874  163.914   10.811 -13.31468 16.05773 
1 1 1  -20    4   15 o  259.186   9.0830  776.511   53.885  746.802   76.155  806.298   76.255  253.002   13.176  263.080   12.681 -10.07777 18.28699 
1 1 1  -20    4   16 o   97.985   8.2839  111.556   18.434  116.760   25.951  106.257   26.188   99.640   11.577   94.823   12.340 4.816643 16.92012 
1 1 1  -20    4   17 o  183.232   8.3264  388.507   34.884  423.879   49.254  352.908   49.412  190.661   11.320  173.576   12.501 17.08511 16.86495 
1 1 1  -20    4   18 o  166.312   8.2296  320.534   31.279  323.010   44.009  318.007   44.464  166.059   11.634  164.695   11.856 1.364777 16.61091 
1 1 1  -20    4   19 o   43.301   11.325   22.709   11.367   15.856   15.644   30.374   16.545   39.135   13.897   49.993   13.923 -10.85812 19.67175 
1 1 1  -20    4   21 o  116.469   11.717  161.757   30.860  161.757   30.860   0.0000   0.0000  116.469   11.717  ?   ?  0.000000 11.71733 
1 1 1  -20    4   22 o  142.721   7.3261  237.407   23.889  206.679   37.431  258.527   31.031  131.004   12.620  148.265   9.1747 -17.26105 15.60217 
1 1 1  -20    4   23 o  123.654   7.8830  179.361   22.230   0.0000   0.0000  179.361   22.230  ?   ?   123.654   7.8830 0.000000 7.882998 
1 1 1  -20    4   24 o  112.461   7.8203  148.867   20.036   0.0000   0.0000  148.867   20.036  ?   ?   112.461   7.8203 0.000000 7.820288 
1 1 1  -20    4   25 o   69.956   7.9967   58.303   12.594   0.0000   0.0000   58.303   12.594  ?   ?    69.956   7.9967 0.000000 7.996731 
1 1 1  -20    4   26 o   37.330   10.614   17.333   9.5115   0.0000   0.0000   17.333   9.5115  ?   ?    37.330   10.614 0.000000 10.61363 
1 1 1  -20    4   27 f   85.508   7.7267   87.222   14.983   0.0000   0.0000   87.222   14.983  ?   ?    85.508   7.7267 0.000000 7.726711 
1 1 1  -20    4   28 o   34.790   10.192   15.084   8.6491   0.0000   0.0000   15.084   8.6491  ?   ?    34.790   10.192 0.000000 10.19176 
1 1 1  -20    4   29 o   22.318   8.7671   3.8619   6.5584   0.0000   0.0000   3.8619   6.5584  ?   ?    22.318   8.7671 0.000000 8.767097 
1 1 1  -20    4   30 o   17.584   7.9013  -2.5674   6.6450   0.0000   0.0000  -2.5674   6.6450  ?   ?    17.584   7.9013 0.000000 7.901269 
1 1 1  -20    4   31 o   16.332   7.4645  -3.6169   6.2436   0.0000   0.0000  -3.6169   6.2436  ?   ?    16.332   7.4645 0.000000 7.464468 
1 1 1  -20    5    1 o  332.310   9.7948  1270.25   74.536  1236.99  105.522  1303.37  105.298  327.306   14.096  336.056   13.697 -8.750397 19.65484 
1 1 1  -20    5    2 o  169.679   7.5738  331.237   29.386  289.044   41.400  374.084   41.719  158.069   11.504  180.091   10.146 -22.02203 15.33886 
1 1 1  -20    5    3 o  145.496   7.3834  243.704   24.546  234.410   34.633  253.087   34.796  142.341   10.692  147.978   10.322 -5.636963 14.86108 
1 1 1  -20    5    4 o  145.227   7.4994  242.877   24.883  257.880   35.595  228.537   34.798  149.340   10.463  140.489   10.890 8.850891 15.10185 
1 1 1  -20    5    5 o  332.757   9.8860  1275.06   75.329  1323.07  107.042  1227.96  106.029  338.229   13.834  325.739   14.233 12.49066 19.84885 
1 1 1  -20    5    6 f  344.876   10.098  1370.25   79.750  1353.68  113.200  1386.58  112.372  341.871   14.477  346.077   14.194 -4.206146 20.27431 
1 1 1  -20    5    7 o  240.400   8.5365  665.467   46.970  664.740   66.787  666.178   66.070  239.700   12.194  239.986   12.048 -0.2861633 17.14207 
1 1 1  -20    5    8 o  213.638   8.2283  525.715   40.223  555.669   57.274  496.564   56.501  219.160   11.439  207.053   11.954 12.10677 16.54593 
1 1 1  -20    5    9 o  253.575   12.381  745.008   71.752   0.0000   0.0000  745.008   71.752  ?   ?   253.575   12.381 0.000000 12.38071 
1 1 1  -20    5   10 o  165.493   11.070  317.625   41.757   0.0000   0.0000  317.625   41.757  ?   ?   165.493   11.070 0.000000 11.07022 
1 1 1  -20    5   11 o  255.073   12.515  755.087   72.956   0.0000   0.0000  755.087   72.956  ?   ?   255.073   12.515 0.000000 12.51487 
1 1 1  -20    5   12 o  280.059   13.106  911.645   83.910   0.0000   0.0000  911.645   83.910  ?   ?   280.059   13.106 0.000000 13.10607 
1 1 1  -20    5   13 o  156.293   11.153  283.963   39.698   0.0000   0.0000  283.963   39.698  ?   ?   156.293   11.153 0.000000 11.15316 
1 1 1  -20    5   14 o   97.053   8.3767  109.373   18.455  134.367   26.830   86.928   25.425  107.187   11.079   85.482   13.416 21.70427 17.39872 
1 1 1  -20    5   15 o   99.576   8.1469  115.082   18.435  143.996   25.956   85.650   26.187  111.089   10.310   84.642   13.984 26.44693 17.37347 
1 1 1  -20    5   16 o   77.216   8.5682   69.659   14.912   68.689   21.402   70.574   20.789   75.823   12.766   77.012   12.180 -1.188034 17.64415 
1 1 1  -20    5   17 o  160.115   11.570  299.817   42.183  299.817   42.183   0.0000   0.0000  160.115   11.570  ?   ?  0.000000 11.57032 
1 1 1  -20    5   18 o  249.561   9.0861  722.639   51.895  762.450   73.641  683.364   73.144  254.923   12.641  241.013   13.290 13.90933 18.34134 
1 1 1  -20    5   19 o  338.000   15.057  1359.52  116.379   0.0000   0.0000  1359.52  116.379  ?   ?   338.000   15.057 0.000000 15.05747 
1 1 1  -20    5   20 o   20.187   8.9522  -2.7327   8.2405   8.1954   11.332 -14.9951   12.004   30.815   11.676   20.039   9.5357 10.77617 15.07506 
1 1 1  -20    5   21 o  136.101   11.743  220.636   36.280  220.636   36.280   0.0000   0.0000  136.101   11.743  ?   ?  0.000000 11.74277 
1 1 1  -20    5   22 o   65.966   13.235   53.922   19.317   53.922   19.317   0.0000   0.0000   65.966   13.235  ?   ?  0.000000 13.23467 
1 1 1  -20    5   23 o   36.603   12.524   15.130   12.640   0.0000   0.0000   15.130   12.640  ?   ?    36.603   12.524 0.000000 12.52397 
1 1 1  -20    5   24 o  126.869   7.6083  189.105   22.026   0.0000   0.0000  189.105   22.026  ?   ?   126.869   7.6083 0.000000 7.608267 
1 1 1  -20    5   25 o   28.777   10.367   8.6096   8.7377   0.0000   0.0000   8.6096   8.7377  ?   ?    28.777   10.367 0.000000 10.36671 
1 1 1  -20    5   26 o   14.843   6.9999  -6.6467   6.1956   0.0000   0.0000  -6.6467   6.1956  ?   ?    14.843   6.9999 0.000000 6.999896 
1 1 1  -20    5   27 o   58.158   8.8927   41.263   11.480   0.0000   0.0000   41.263   11.480  ?   ?    58.158   8.8927 0.000000 8.892651 
1 1 1  -20    5   28 o   39.515   11.204   19.832   10.613   0.0000   0.0000   19.832   10.613  ?   ?    39.515   11.204 0.000000 11.20361 
1 1 1  -20    5   29 o   88.711   7.6714   94.532   15.448   0.0000   0.0000   94.532   15.448  ?   ?    88.711   7.6714 0.000000 7.671421 
1 1 1  -20    5   30 o   58.665   10.097   43.507   13.089   0.0000   0.0000   43.507   13.089  ?   ?    58.665   10.097 0.000000 10.09702 
1 1 1  -20    5   31 o   82.285   7.8615   82.139   14.649   0.0000   0.0000   82.139   14.649  ?   ?    82.285   7.8615 0.000000 7.861465 
1 1 1  -20    6    1 f  481.959   12.512  2676.63  138.121  2794.43  195.844  2560.04  194.825  491.252   17.418  469.976   18.117 21.27606 25.13175 
1 1 1  -20    6    2 o  240.194   8.3894  663.589   46.124  617.659   65.309  709.295   65.150  231.243   12.365  247.972   11.492 -16.72867 16.88054 
1 1 1  -20    6    3 o  460.527   12.153  2445.07  128.186  2439.99  181.504  2450.13  181.063  458.696   17.292  459.674   17.213 -0.9778137 24.39841 
1 1 1  -20    6    4 o  702.390   17.053  5715.86  274.589  6161.83  388.658  5271.42  387.996  725.517   23.399  669.803   25.314 55.71423 34.47173 
1 1 1  -20    6    5 o  576.063   14.473  3837.89  190.978  4029.03  270.482  3647.87  269.687  587.828   20.101  558.820   21.090 29.00818 29.13491 
1 1 1  -20    6    6 o  302.618   9.4200  1054.75   65.271  1095.00   92.701  1015.18   91.917  307.645   13.175  296.112   13.577 11.53275 18.91838 
1 1 1  -20    6    7 o  175.730   7.8245  355.704   31.442  374.038   45.107  338.376   43.851  179.791   10.997  170.933   11.253 8.858017 15.73400 
1 1 1  -20    6    8 o  166.434   7.7522  319.190   29.497  343.860   42.303  295.846   41.150  172.353   10.760  159.731   11.311 12.62164 15.61164 
1 1 1  -20    6    9 o   85.453   11.268   85.729   21.537   0.0000   0.0000   85.729   21.537  ?   ?    85.453   11.268 0.000000 11.26839 
1 1 1  -20    6   10 o   78.655   11.799   73.062   20.620   0.0000   0.0000   73.062   20.620  ?   ?    78.655   11.799 0.000000 11.79925 
1 1 1  -20    6   11 f  288.737   13.267  968.661   87.582   0.0000   0.0000  968.661   87.582  ?   ?   288.737   13.267 0.000000 13.26704 
1 1 1  -20    6   12 o  194.869   11.552  440.817   51.375   0.0000   0.0000  440.817   51.375  ?   ?   194.869   11.552 0.000000 11.55222 
1 1 1  -20    6   13 o  290.213   13.367  980.440   88.694   0.0000   0.0000  980.440   88.694  ?   ?   290.213   13.367 0.000000 13.36729 
1 1 1  -20    6   14 o  123.081   7.9282  175.260   22.251  196.400   31.866  155.144   31.084  129.835   10.804  115.062   11.959 14.77277 16.11624 
1 1 1  -20    6   15 o  225.907   8.6483  589.817   44.705  630.546   63.971  550.940   62.499  232.706   12.032  217.314   12.600 15.39174 17.42210 
1 1 1  -20    6   16 o  157.675   11.622  290.373   41.714  290.373   41.714   0.0000   0.0000  157.675   11.622  ?   ?  0.000000 11.62194 
1 1 1  -20    6   17 o  281.578   9.4723  919.497   61.057  982.344   86.922  858.286   85.783  289.516   13.131  270.222   13.894 19.29352 19.11737 
1 1 1  -20    6   18 o  303.971   14.070  1090.78   97.780   0.0000   0.0000  1090.78   97.780  ?   ?   303.971   14.070 0.000000 14.07009 
1 1 1  -20    6   19 o  195.440   8.5045  444.019   38.012  442.860   54.048  445.154   53.471  193.753   12.231  194.331   12.062 -0.5781097 17.17812 
1 1 1  -20    6   20 o  136.863   8.1426  218.394   25.432  206.941   36.094  229.686   35.840  131.886   12.072  139.295   11.321 -7.408737 16.54986 
1 1 1  -20    6   21 o   52.329   11.488   33.574   13.403   23.771   17.076   49.305   21.631   44.829   14.538   62.667   15.212 -17.83785 21.04195 
1 1 1  -20    6   22 o   59.413   14.042   44.324   18.821   44.324   18.821   0.0000   0.0000   59.413   14.042  ?   ?  0.000000 14.04212 
1 1 1  -20    6   23 o  182.424   10.456  396.501   43.545   0.0000   0.0000  396.501   43.545  ?   ?   182.424   10.456 0.000000 10.45636 
1 1 1  -20    6   24 o   78.449   10.432   74.604   18.296   0.0000   0.0000   74.604   18.296  ?   ?    78.449   10.432 0.000000 10.43186 
1 1 1  -20    6   25 o   20.594   8.9652  -0.9599   7.9218   0.0000   0.0000  -0.9599   7.9218  ?   ?    20.594   8.9652 0.000000 8.965215 
1 1 1  -20    6   26 o   64.215   10.251   50.801   14.584   0.0000   0.0000   50.801   14.584  ?   ?    64.215   10.251 0.000000 10.25144 
1 1 1  -20    6   27 o   59.323   10.371   43.742   13.590   0.0000   0.0000   43.742   13.590  ?   ?    59.323   10.371 0.000000 10.37078 
1 1 1  -20    6   28 f   35.002   10.012   15.319   8.4389   0.0000   0.0000   15.319   8.4389  ?   ?    35.002   10.012 0.000000 10.01223 
1 1 1  -20    6   29 o   25.483   9.5770   6.3089   7.5890   0.0000   0.0000   6.3089   7.5890  ?   ?    25.483   9.5770 0.000000 9.577008 
1 1 1  -20    6   30 o   63.633   8.3942   49.639   11.947   0.0000   0.0000   49.639   11.947  ?   ?    63.633   8.3942 0.000000 8.394245 
1 1 1  -20    7    1 o   42.861   9.6479   21.957   9.2504   17.873   12.114   27.669   14.326   39.459   12.177   48.160   12.770 -8.701862 17.64554 
1 1 1  -20    7    2 o  637.192   15.646  4692.42  228.550  4816.49  323.855  4569.32  322.586  642.618   22.016  625.639   22.528 16.97906 31.49986 
1 1 1  -20    7    3 o  440.352   11.770  2235.32  118.711  2174.17  168.286  2295.90  167.481  432.952   16.988  445.088   16.442 -12.13660 23.64241 
1 1 1  -20    7    4 o  269.812   8.8863  837.881   54.889  826.432   78.092  849.060   77.167  267.372   12.778  271.073   12.451 -3.701263 17.84090 
1 1 1  -20    7    5 o  275.565   8.9918  874.261   56.727  829.427   80.524  918.432   79.926  267.717   13.161  281.894   12.398 -14.17758 18.08121 
1 1 1  -20    7    6 o  428.677   11.618  2120.99  114.067  2241.47  161.718  2001.70  160.916  439.315   16.085  414.817   16.957 24.49777 23.37259 
1 1 1  -20    7    7 o  234.771   8.4731  634.860   45.528  674.185   64.813  596.554   63.967  241.411   11.747  226.942   12.342 14.46927 17.03823 
1 1 1  -20    7    8 o  253.573   8.7596  740.979   50.843  741.879   72.394  740.102   71.423  253.024   12.520  252.754   12.364 0.2700806 17.59567 
1 1 1  -20    7    9 o  468.065   12.442  2535.80  133.386  2633.88  189.125  2438.73  188.151  474.848   17.403  456.591   18.011 18.25754 25.04521 
1 1 1  -20    7   10 o  155.780   10.892  281.568   38.653   0.0000   0.0000  281.568   38.653  ?   ?   155.780   10.892 0.000000 10.89214 
1 1 1  -20    7   11 o  165.420   11.038  317.568   41.619   0.0000   0.0000  317.568   41.619  ?   ?   165.420   11.038 0.000000 11.03825 
1 1 1  -20    7   12 o  356.529   14.890  1482.52  121.432   0.0000   0.0000  1482.52  121.432  ?   ?   356.529   14.890 0.000000 14.89004 
1 1 1  -20    7   13 o  145.967   11.337  248.096   37.639   0.0000   0.0000  248.096   37.639  ?   ?   145.967   11.337 0.000000 11.33711 
1 1 1  -20    7   14 o   52.859   14.364   33.667   17.856   0.0000   0.0000   33.667   17.856  ?   ?    52.859   14.364 0.000000 14.36419 
1 1 1  -20    7   15 o   72.285   14.016   62.970   22.387   62.970   22.387   0.0000   0.0000   72.285   14.016  ?   ?  0.000000 14.01565 
1 1 1  -20    7   16 o  104.374   8.0904  126.491   19.207  141.132   27.410  112.367   26.922  109.708   11.049   97.479   12.322 12.22858 16.55055 
1 1 1  -20    7   17 o  241.149   12.740  681.927   70.182   0.0000   0.0000  681.927   70.182  ?   ?   241.149   12.740 0.000000 12.74041 
1 1 1  -20    7   18 o  245.102   9.0851  698.077   50.959  626.514   72.467  768.082   71.674  230.136   13.799  255.707   12.263 -25.57124 18.46066 
1 1 1  -20    7   19 o  110.263   8.2551  141.848   20.715  160.928   29.539  123.383   29.058  116.668   11.181  101.528   12.766 15.14001 16.97040 
1 1 1  -20    7   20 o  134.960   8.4868  212.851   26.124  167.382   36.031  263.245   37.933  117.809   13.590  149.144   11.176 -31.33432 17.59530 
1 1 1  -20    7   21 o   35.746   11.654   14.742   10.965   6.2837   14.787   25.073   16.342   32.223   12.996   45.539   14.159 -13.31562 19.21890 
1 1 1  -20    7   22 o   78.629   9.3449   73.640   16.515   73.450   21.794   73.895   25.310   77.332   12.737   76.681   14.935 0.6511536 19.62880 
1 1 1  -20    7   23 o   57.671   10.381   40.605   13.220   64.410   26.146   32.428   15.324   70.507   16.474   50.774   13.084 19.73272 21.03768 
1 1 1  -20    7   24 o  125.238   9.8203  187.721   27.969   0.0000   0.0000  187.721   27.969  ?   ?   125.238   9.8203 0.000000 9.820333 
1 1 1  -20    7   25 o  113.100   9.4943  153.619   24.389   0.0000   0.0000  153.619   24.389  ?   ?   113.100   9.4943 0.000000 9.494282 
1 1 1  -20    7   26 o   93.693   7.7172  104.327   16.429   0.0000   0.0000  104.327   16.429  ?   ?    93.693   7.7172 0.000000 7.717183 
1 1 1  -20    7   27 o  115.319   7.5005  157.764   19.721   0.0000   0.0000  157.764   19.721  ?   ?   115.319   7.5005 0.000000 7.500520 
1 1 1  -20    7   28 o   66.425   9.7488   54.518   14.403   0.0000   0.0000   54.518   14.403  ?   ?    66.425   9.7488 0.000000 9.748801 
1 1 1  -20    7   29 o   61.359   8.5230   46.104   11.665   0.0000   0.0000   46.104   11.665  ?   ?    61.359   8.5230 0.000000 8.523029 
1 1 1  -20    7   30 o   66.915   8.1598   54.574   12.258   0.0000   0.0000   54.574   12.258  ?   ?    66.915   8.1598 0.000000 8.159756 
1 1 1  -20    8    1 o  328.741   9.7272  1243.74   73.226  1255.15  104.494  1232.74  102.644  329.566   13.862  326.629   13.739 2.936829 19.51686 
1 1 1  -20    8    2 o   63.461   8.6153   47.125   12.210   31.540   17.386   62.293   17.152   51.501   14.246   72.826   10.583 -21.32495 17.74705 
1 1 1  -20    8    3 o  178.655   7.7446  367.363   31.643  332.652   45.134  400.916   44.376  169.523   11.685  186.350   10.429 -16.82681 15.66260 
1 1 1  -20    8    4 o  227.895   8.2808  597.745   43.190  606.312   61.536  589.427   60.633  229.053   11.758  225.833   11.752 3.219345 16.62458 
1 1 1  -20    8    5 o  265.802   8.8272  813.515   53.713  855.265   76.455  772.825   75.478  271.971   12.294  258.412   12.781 13.55978 17.73413 
1 1 1  -20    8    6 o  320.129   9.7048  1181.10   71.139  1278.98  101.120  1085.19  100.101  332.361   13.299  305.855   14.316 26.50601 19.53986 
1 1 1  -20    8    7 o  216.328   8.2482  539.100   40.830  564.525   58.224  514.501   57.271  220.858   11.540  210.752   11.902 10.10562 16.57815 
1 1 1  -20    8    8 o  251.995   8.7431  731.876   50.431  715.160   71.721  748.225   70.927  248.355   12.639  254.141   12.210 -5.786224 17.57320 
1 1 1  -20    8    9 o  200.797   8.1292  464.741   37.342  478.656   53.213  451.238   52.416  203.231   11.468  197.273   11.642 5.958511 16.34197 
1 1 1  -20    8   10 o  231.460   12.042  621.408   63.677   0.0000   0.0000  621.408   63.677  ?   ?   231.460   12.042 0.000000 12.04224 
1 1 1  -20    8   11 o  185.019   11.351  397.241   47.911   0.0000   0.0000  397.241   47.911  ?   ?   185.019   11.351 0.000000 11.35060 
1 1 1  -20    8   12 o  303.121   13.618  1069.57   94.391   0.0000   0.0000  1069.57   94.391  ?   ?   303.121   13.618 0.000000 13.61842 
1 1 1  -20    8   13 o  219.104   12.012  558.273   60.102   0.0000   0.0000  558.273   60.102  ?   ?   219.104   12.012 0.000000 12.01167 
1 1 1  -20    8   15 o   41.812   14.242   18.955   16.342   0.0000   0.0000   18.955   16.342  ?   ?    41.812   14.242 0.000000 14.24184 
1 1 1  -20    8   16 o   96.959   11.676  110.929   25.431   0.0000   0.0000  110.929   25.431  ?   ?    96.959   11.676 0.000000 11.67614 
1 1 1  -20    8   17 o  190.833   8.4531  422.250   36.888  397.513   52.485  446.398   51.856  183.889   12.525  195.239   11.639 -11.35007 17.09797 
1 1 1  -20    8   18 o   79.496   8.6396   74.141   15.492   84.365   22.289   64.586   21.547   84.060   11.899   72.959   13.376 11.10104 17.90215 
1 1 1  -20    8   19 o  113.354   8.2982  150.034   21.414  116.411   30.875  181.201   29.726   97.984   14.155  123.963   10.561 -25.97873 17.66046 
1 1 1  -20    8   20 o   95.194   8.6397  106.460   18.649  118.533   26.336   94.317   26.411   99.502   11.773   88.003   13.524 11.49959 17.93060 
1 1 1  -20    8   21 o   60.701   10.312   44.541   13.837   17.906   19.214   73.234   19.943   41.719   15.321   77.801   11.530 -36.08232 19.17521 
1 1 1  -20    8   22 o   59.310   12.119   43.523   15.920   82.398   26.755   22.216   19.808   80.958   14.967   44.341   15.648 36.61728 21.65344 
1 1 1  -20    8   23 o  140.855   8.9239  234.750   28.668  211.032   41.414  256.571   39.723  130.551   14.059  145.477   12.018 -14.92505 18.49581 
1 1 1  -20    8   24 o  136.337   9.7637  222.441   30.314   0.0000   0.0000  222.441   30.314  ?   ?   136.337   9.7637 0.000000 9.763677 
1 1 1  -20    8   25 o  118.006   9.7278  167.684   26.082   0.0000   0.0000  167.684   26.082  ?   ?   118.006   9.7278 0.000000 9.727836 
1 1 1  -20    8   26 o   84.371   9.5593   86.336   18.164   0.0000   0.0000   86.336   18.164  ?   ?    84.371   9.5593 0.000000 9.559251 
1 1 1  -20    8   27 o   79.394   7.7737   75.348   13.967   0.0000   0.0000   75.348   13.967  ?   ?    79.394   7.7737 0.000000 7.773683 
1 1 1  -20    8   28 o   65.791   8.2417   52.493   12.158   0.0000   0.0000   52.493   12.158  ?   ?    65.791   8.2417 0.000000 8.241672 
1 1 1  -20    8   29 o   46.079   9.4564   26.700   9.6541   0.0000   0.0000   26.700   9.6541  ?   ?    46.079   9.4564 0.000000 9.456355 
1 1 1  -20    8   30 o   65.178   8.1127   51.716   11.860   0.0000   0.0000   51.716   11.860  ?   ?    65.178   8.1127 0.000000 8.112670 
1 1 1  -20    9    1 o  115.423   7.4583  153.641   19.629  135.094   28.091  171.336   27.439  107.700   11.558  121.650   9.9255 -13.94948 15.23522 
1 1 1  -20    9    2 o  112.768   7.4567  146.699   19.169  116.395   27.532  175.210   26.704   99.747   12.300  123.061   9.5404 -23.31406 15.56664 
1 1 1  -20    9    3 o  440.948   11.764  2242.60  118.811  2267.05  169.053  2218.72  167.013  441.955   16.716  437.220   16.694 4.735626 23.62408 
1 1 1  -20    9    4 o  371.690   10.530  1592.47   89.631  1567.09  127.501  1617.28  126.028  367.608   15.162  373.575   14.745 -5.966797 21.14961 
1 1 1  -20    9    5 o  316.341   9.6208  1153.11   69.689  1139.59   99.238  1166.26   97.885  313.600   13.838  317.341   13.486 -3.740662 19.32264 
1 1 1  -20    9    6 o   39.983   10.945   19.018   10.324   24.517   15.005   14.074   14.226   45.670   13.436   37.440   13.257 8.229256 18.87505 
1 1 1  -20    9    7 o  171.133   7.8278  337.509   30.628  342.332   43.976  332.966   42.682  171.869   11.223  169.521   11.043 2.347473 15.74498 
1 1 1  -20    9    8 o  156.556   7.7481  282.602   27.721  282.694   40.103  282.517   38.362  156.068   11.285  156.103   10.786 -0.3434753E-01 15.61083 
1 1 1  -20    9    9 o  241.626   8.6702  673.171   47.948  664.623   68.335  681.461   67.294  239.325   12.499  242.427   12.147 -3.101807 17.42913 
1 1 1  -20    9   10 o  198.039   11.498  454.902   51.974   0.0000   0.0000  454.902   51.974  ?   ?   198.039   11.498 0.000000 11.49763 
1 1 1  -20    9   11 o  422.197   16.585  2085.65  160.210   0.0000   0.0000  2085.65  160.210  ?   ?   422.197   16.585 0.000000 16.58525 
1 1 1  -20    9   12 o  173.358   11.251  349.227   44.473   0.0000   0.0000  349.227   44.473  ?   ?   173.358   11.251 0.000000 11.25133 
1 1 1  -20    9   14 o   46.269   13.360   25.488   14.959   0.0000   0.0000   25.488   14.959  ?   ?    46.269   13.360 0.000000 13.35978 
1 1 1  -20    9   15 o  302.052   13.822  1069.03   95.454   0.0000   0.0000  1069.03   95.454  ?   ?   302.052   13.822 0.000000 13.82184 
1 1 1  -20    9   16 o  218.226   8.6679  551.734   43.277  555.753   62.288  547.983   60.171  217.767   12.530  216.365   12.180 1.402206 17.47463 
1 1 1  -20    9   17 o  120.013   8.0485  167.383   22.015  165.085   31.703  169.524   30.595  118.245   11.855  120.009   11.252 -1.764519 16.34491 
1 1 1  -20    9   18 o  111.577   8.2471  145.166   20.946  127.622   29.716  162.490   29.528  103.312   12.822  117.302   11.113 -13.99053 16.96795 
1 1 1  -20    9   19 o   56.290   10.048   38.131   12.491   32.453   17.654   43.822   17.675   51.343   14.413   59.648   13.268 -8.304493 19.59001 
1 1 1  -20    9   20 o  106.544   8.5411  133.228   20.687  101.332   29.404  164.485   29.109   90.715   14.638  117.633   10.919 -26.91748 18.26144 
1 1 1  -20    9   21 o   25.038   10.761  -0.2666   11.125   12.271   19.844  -6.0135   13.435   38.872   15.256   24.834   11.190 14.03826 18.92017 
1 1 1  -20    9   22 o  123.757   8.7265  180.705   24.599  183.852   37.033  178.219   32.908  122.534   13.402  121.396   11.981 1.137344 17.97642 
1 1 1  -20    9   23 o   89.442   9.5417   95.785   19.263   96.796   29.402   95.024   25.497   87.193   15.265   87.490   13.116 -0.2973328 20.12598 
1 1 1  -20    9   24 o  106.680   7.7303  134.440   18.777   0.0000   0.0000  134.440   18.777  ?   ?   106.680   7.7303 0.000000 7.730343 
1 1 1  -20    9   25 o   65.509   10.934   53.150   15.843   0.0000   0.0000   53.150   15.843  ?   ?    65.509   10.934 0.000000 10.93446 
1 1 1  -20    9   26 o   69.469   9.9647   59.116   15.416   0.0000   0.0000   59.116   15.416  ?   ?    69.469   9.9647 0.000000 9.964745 
1 1 1  -20    9   27 o  101.377   9.3072  124.607   21.389   0.0000   0.0000  124.607   21.389  ?   ?   101.377   9.3072 0.000000 9.307235 
1 1 1  -20    9   28 o   95.457   7.4194  108.829   16.108   0.0000   0.0000  108.829   16.108  ?   ?    95.457   7.4194 0.000000 7.419372 
1 1 1  -20    9   29 f   28.276   10.138   8.7714   8.3447   0.0000   0.0000   8.7714   8.3447  ?   ?    28.276   10.138 0.000000 10.13775 
1 1 1  -20   10    1 o  386.461   10.724  1720.59   94.916  1715.13  135.310  1725.87  133.180  384.827   15.369  386.106   15.075 -1.279785 21.52826 
1 1 1  -20   10    2 o  537.003   13.612  3332.01  167.432  3419.85  238.058  3246.03  235.531  541.913   19.193  527.811   19.499 14.10199 27.36033 
1 1 1  -20   10    3 o  263.401   8.7657  798.774   52.856  799.516   75.533  798.062   73.991  262.914   12.569  262.720   12.320 0.1933899 17.59950 
1 1 1  -20   10    4 o  200.906   7.9793  464.747   36.677  406.636   52.628  519.622   51.142  187.294   12.326  212.110   10.551 -24.81570 16.22473 
1 1 1  -20   10    5 o  308.460   9.4656  1096.50   66.854  1114.91   95.450  1078.78   93.668  310.194   13.455  305.125   13.424 5.068817 19.00616 
1 1 1  -20   10    6 o  439.572   11.815  2232.85  118.949  2230.29  169.126  2235.36  167.327  437.475   16.896  438.059   16.693 -0.5837402 23.75104 
1 1 1  -20   10    7 o  223.796   8.3251  577.128   42.637  573.803   60.932  580.319   59.682  222.520   11.989  223.848   11.671 -1.327057 16.73152 
1 1 1  -20   10    8 o  413.722   11.419  1978.84  108.203  1883.94  153.868  2071.67  152.189  401.702   16.746  421.702   15.770 -20.00015 23.00260 
1 1 1  -20   10    9 f  305.656   9.5793  1078.12   67.040  1125.18   95.719  1032.82   93.923  311.255   13.446  298.083   13.782 13.17145 19.25488 
1 1 1  -20   10   10 o  268.923   12.761  839.901   78.446   0.0000   0.0000  839.901   78.446  ?   ?   268.923   12.761 0.000000 12.76102 
1 1 1  -20   10   11 f   47.970   13.251   27.529   15.053   0.0000   0.0000   27.529   15.053  ?   ?    47.970   13.251 0.000000 13.25068 
1 1 1  -20   10   13 o   83.796   11.373   82.815   21.283   0.0000   0.0000   82.815   21.283  ?   ?    83.796   11.373 0.000000 11.37253 
1 1 1  -20   10   14 o   82.609   11.502   80.699   21.192   0.0000   0.0000   80.699   21.192  ?   ?    82.609   11.502 0.000000 11.50220 
1 1 1  -20   10   15 o  373.771   15.593  1648.06  133.312   0.0000   0.0000  1648.06  133.312  ?   ?   373.771   15.593 0.000000 15.59267 
1 1 1  -20   10   16 o  133.046   11.269  207.734   34.047   0.0000   0.0000  207.734   34.047  ?   ?   133.046   11.269 0.000000 11.26898 
1 1 1  -20   10   17 o  121.156   8.1643  170.787   22.543  187.794   33.417  156.583   30.539  126.124   11.691  115.061   11.742 11.06294 16.56962 
1 1 1  -20   10   18 f  137.898   8.3881  221.682   26.391  195.062   37.000  249.255   37.655  127.887   12.792  145.254   11.400 -17.36758 17.13425 
1 1 1  -20   10   19 o   98.682   8.6194  114.275   19.304  106.109   26.843  123.020   27.779   93.750   12.826  101.281   12.211 -7.530373 17.70895 
1 1 1  -20   10   20 o  124.853   8.9831  183.290   25.539  168.191   38.682  194.958   34.004  117.125   14.732  127.672   11.750 -10.54652 18.84373 
1 1 1  -20   10   21 o  150.728   8.7476  267.170   30.096  284.698   44.164  251.973   41.123  153.532   12.660  144.454   12.542 9.077942 17.82109 
1 1 1  -20   10   22 o   87.251   9.9310   91.225   19.511  124.166   30.608   68.680   25.322  100.186   13.684   73.279   15.555 26.90641 20.71776 
1 1 1  -20   10   23 o   22.174   9.9765  -4.4973   10.632   4.3562   21.008  -7.5462   12.328   35.443   14.995   22.833   10.456 12.61031 18.28013 
1 1 1  -20   10   24 o   56.977   8.3197   39.075   10.546   61.119   25.859   34.677   11.551   67.710   16.752   53.120   9.8479 14.59009 19.43227 
1 1 1  -20   10   25 o   36.981   10.436   16.981   9.2302   0.0000   0.0000   16.981   9.2302  ?   ?    36.981   10.436 0.000000 10.43554 
1 1 1  -20   10   26 o   72.240   10.068   64.014   16.221   0.0000   0.0000   64.014   16.221  ?   ?    72.240   10.068 0.000000 10.06805 
1 1 1  -20   10   27 o   55.791   10.554   39.107   13.004   0.0000   0.0000   39.107   13.004  ?   ?    55.791   10.554 0.000000 10.55383 
1 1 1  -20   10   28 o   54.002   10.818   37.077   12.925   0.0000   0.0000   37.077   12.925  ?   ?    54.002   10.818 0.000000 10.81792 
1 1 1  -20   10   29 o   42.371   10.674   23.004   10.361   0.0000   0.0000   23.004   10.361  ?   ?    42.371   10.674 0.000000 10.67392 
1 1 1  -20   11    1 o  266.292   8.7002  816.155   53.040  895.320   76.077  741.280   73.987  278.428   11.947  253.153   12.790 25.27487 17.50200 
1 1 1  -20   11    2 o  148.882   7.4772  255.323   25.438  262.209   36.620  248.902   35.363  150.502   10.683  146.626   10.592 3.875702 15.04412 
1 1 1  -20   11    3 o  259.700   8.7070  776.635   51.764  747.655   74.261  804.024   72.194  254.123   12.788  263.711   11.973 -9.587387 17.51844 
1 1 1  -20   11    4 o  295.167   9.2538  1003.84   62.539  1018.14   89.657  990.298   87.278  296.466   13.225  292.417   13.053 4.049377 18.58169 
1 1 1  -20   11    5 o  356.375   10.290  1465.05   83.979  1466.67  119.858  1463.49  117.699  355.388   14.744  355.081   14.490 0.3069763 20.67202 
1 1 1  -20   11    6 o  315.217   9.6141  1145.82   69.392  1143.08   99.269  1148.44   97.039  313.830   13.832  314.664   13.484 -0.8332825 19.31674 
1 1 1  -20   11    7 o  355.062   10.313  1455.30   83.852  1437.54  119.775  1472.37  117.428  351.544   14.896  355.947   14.421 -4.402985 20.73287 
1 1 1  -20   11    8 f  144.919   10.862  243.806   35.823   0.0000   0.0000  243.806   35.823  ?   ?   144.919   10.862 0.000000 10.86199 
1 1 1  -20   11    9 o  243.710   12.171  689.071   67.781   0.0000   0.0000  689.071   67.781  ?   ?   243.710   12.171 0.000000 12.17065 
1 1 1  -20   11   10 o  281.964   13.009  924.058   83.862   0.0000   0.0000  924.058   83.862  ?   ?   281.964   13.009 0.000000 13.00893 
1 1 1  -20   11   12 o  268.985   12.873  842.576   79.149   0.0000   0.0000  842.576   79.149  ?   ?   268.985   12.873 0.000000 12.87303 
1 1 1  -20   11   13 o  218.764   11.997  557.477   59.935   0.0000   0.0000  557.477   59.935  ?   ?   218.764   11.997 0.000000 11.99703 
1 1 1  -20   11   14 o  516.436   19.558  3185.14  231.128   0.0000   0.0000  3185.14  231.128  ?   ?   516.436   19.558 0.000000 19.55789 
1 1 1  -20   11   15 o  116.876   11.208  160.397   29.662   0.0000   0.0000  160.397   29.662  ?   ?   116.876   11.208 0.000000 11.20789 
1 1 1  -20   11   16 o  172.855   11.497  350.585   45.300   0.0000   0.0000  350.585   45.300  ?   ?   172.855   11.497 0.000000 11.49730 
1 1 1  -20   11   17 o  153.975   11.919  280.086   41.746   0.0000   0.0000  280.086   41.746  ?   ?   153.975   11.919 0.000000 11.91941 
1 1 1  -20   11   18 o  198.373   8.6566  458.813   39.272  408.439   56.045  507.407   55.046  185.018   13.302  207.246   11.633 -22.22789 17.67142 
1 1 1  -20   11   19 o  152.044   8.5284  270.378   29.607  280.004   43.414  262.009   40.480  153.021   12.485  148.219   12.016 4.802017 17.32788 
1 1 1  -20   11   20 o  141.826   8.7803  236.286   28.407  227.100   43.088  243.350   37.782  136.550   13.961  142.644   11.655 -6.093979 18.18662 
1 1 1  -20   11   21 o  176.344   8.9321  366.193   35.991  386.815   53.177  348.761   48.891  178.587   13.080  169.837   12.648 8.749588 18.19483 
1 1 1  -20   11   22 o  168.586   8.8729  335.880   34.171  344.116   49.944  328.632   46.854  167.733   13.092  164.328   12.532 3.405136 18.12351 
1 1 1  -20   11   23 o  106.047   9.4564  134.572   22.748  157.256   34.793  117.635   30.064  112.165   13.823   96.757   13.957 15.40803 19.64408 
1 1 1  -20   11   24 o   34.459   9.8838   14.584   8.2129   13.625   22.637   14.729   8.8135   40.229   16.130   34.697   10.321 5.532001 19.14934 
1 1 1  -20   11   25 f  106.372   7.7451  134.126   18.757   0.0000   0.0000  134.126   18.757  ?   ?   106.372   7.7451 0.000000 7.745114 
1 1 1  -20   11   26 o   38.011   10.576   18.133   9.5511   0.0000   0.0000   18.133   9.5511  ?   ?    38.011   10.576 0.000000 10.57574 
1 1 1  -20   11   27 o   38.123   10.880   18.404   9.9768   0.0000   0.0000   18.404   9.9768  ?   ?    38.123   10.880 0.000000 10.88039 
1 1 1  -20   11   28 o   16.952   7.6416  -2.7800   6.2720   0.0000   0.0000  -2.7800   6.2720  ?   ?    16.952   7.6416 0.000000 7.641625 
1 1 1  -20   12    1 o  299.483   12.957  1037.53   88.745   0.0000   0.0000  1037.53   88.745  ?   ?   299.483   12.957 0.000000 12.95696 
1 1 1  -20   12    2 o  323.187   13.543  1209.48  100.117   0.0000   0.0000  1209.48  100.117  ?   ?   323.187   13.543 0.000000 13.54307 
1 1 1  -20   12    3 o  274.317   12.460  870.928   78.152   0.0000   0.0000  870.928   78.152  ?   ?   274.317   12.460 0.000000 12.46010 
1 1 1  -20   12    4 o  131.143   7.5035  198.353   22.464  189.979   32.361  206.142   31.209  127.850   11.153  133.348   10.289 -5.497475 15.17380 
1 1 1  -20   12    5 f  293.099   9.2689  990.323   62.201  913.438   89.094  1063.43   86.878  280.474   13.900  303.032   12.533 -22.55826 18.71597 
1 1 1  -20   12    6 o  206.726   8.0824  492.448   38.229  491.701   54.881  493.152   53.283  205.981   11.670  206.355   11.307 -0.3736115 16.24918 
1 1 1  -20   12    7 o  327.197   13.836  1243.51  103.545   0.0000   0.0000  1243.51  103.545  ?   ?   327.197   13.836 0.000000 13.83571 
1 1 1  -20   12    8 o  260.121   12.457  785.023   74.068   0.0000   0.0000  785.023   74.068  ?   ?   260.121   12.457 0.000000 12.45719 
1 1 1  -20   12    9 f  362.249   14.782  1529.12  122.493   0.0000   0.0000  1529.12  122.493  ?   ?   362.249   14.782 0.000000 14.78153 
1 1 1  -20   12   10 o  229.505   11.938  611.759   62.595   0.0000   0.0000  611.759   62.595  ?   ?   229.505   11.938 0.000000 11.93843 
1 1 1  -20   12   11 o  153.524   10.898  274.074   38.105   0.0000   0.0000  274.074   38.105  ?   ?   153.524   10.898 0.000000 10.89772 
1 1 1  -20   12   12 o  298.556   13.454  1040.00   91.847   0.0000   0.0000  1040.00   91.847  ?   ?   298.556   13.454 0.000000 13.45413 
1 1 1  -20   12   13 o  130.942   11.208  200.421   33.319   0.0000   0.0000  200.421   33.319  ?   ?   130.942   11.208 0.000000 11.20755 
1 1 1  -20   12   14 o  166.336   11.224  323.177   42.549   0.0000   0.0000  323.177   42.549  ?   ?   166.336   11.224 0.000000 11.22425 
1 1 1  -20   12   15 o   67.395   12.194   54.663   18.147   0.0000   0.0000   54.663   18.147  ?   ?    67.395   12.194 0.000000 12.19415 
1 1 1  -20   12   16 o  135.449   11.702  216.474   35.980   0.0000   0.0000  216.474   35.980  ?   ?   135.449   11.702 0.000000 11.70206 
1 1 1  -20   12   17 o  196.743   12.057  457.586   54.118   0.0000   0.0000  457.586   54.118  ?   ?   196.743   12.057 0.000000 12.05688 
1 1 1  -20   12   18 o  214.656   8.9148  538.320   43.773  538.791   63.692  537.898   60.260  212.420   13.144  212.703   12.412 -0.2825775 18.07824 
1 1 1  -20   12   19 o  171.491   8.7021  344.415   34.099  314.342   49.922  370.717   46.687  161.344   13.624  176.501   11.603 -15.15685 17.89551 
1 1 1  -20   12   20 o  142.164   12.009  242.849   38.773   0.0000   0.0000  242.849   38.773  ?   ?   142.164   12.009 0.000000 12.00915 
1 1 1  -20   12   21 o  105.953   9.2524  133.260   22.248  135.355   34.537  131.773   29.088  104.072   14.901  103.942   12.455 0.1289444 19.42056 
1 1 1  -20   12   22 o  145.678   12.251  258.582   40.534   0.0000   0.0000  258.582   40.534  ?   ?   145.678   12.251 0.000000 12.25092 
1 1 1  -20   12   23 o   59.013   12.318   43.838   16.125   89.742   26.278   16.112   20.423   84.114   14.128   40.532   15.596 43.58163 21.04384 
1 1 1  -20   12   24 o   39.234   12.574   18.822   12.798   12.440   21.077   22.549   16.108   38.839   15.567   42.804   14.134 -3.965153 21.02669 
1 1 1  -20   12   25 o   98.902   7.7981  116.211   17.538   0.0000   0.0000  116.211   17.538  ?   ?    98.902   7.7981 0.000000 7.798097 
1 1 1  -20   12   26 o   68.852   8.2810   57.198   12.809   0.0000   0.0000   57.198   12.809  ?   ?    68.852   8.2810 0.000000 8.280972 
1 1 1  -20   12   27 o   44.559   9.6520   24.917   9.5736   0.0000   0.0000   24.917   9.5736  ?   ?    44.559   9.6520 0.000000 9.651988 
1 1 1  -20   13    1 o  151.785   10.214  266.554   35.335   0.0000   0.0000  266.554   35.335  ?   ?   151.785   10.214 0.000000 10.21433 
1 1 1  -20   13    2 o  493.563   18.099  2841.52  204.441   0.0000   0.0000  2841.52  204.441  ?   ?   493.563   18.099 0.000000 18.09931 
1 1 1  -20   13    3 o  482.401   17.819  2715.28  196.713   0.0000   0.0000  2715.28  196.713  ?   ?   482.401   17.819 0.000000 17.81852 
1 1 1  -20   13    4 o  184.323   10.764  393.214   45.286   0.0000   0.0000  393.214   45.286  ?   ?   184.323   10.764 0.000000 10.76422 
1 1 1  -20   13    5 o  218.342   11.365  551.965   56.689   0.0000   0.0000  551.965   56.689  ?   ?   218.342   11.365 0.000000 11.36466 
1 1 1  -20   13    6 o   68.835   12.038   56.342   18.305   0.0000   0.0000   56.342   18.305  ?   ?    68.835   12.038 0.000000 12.03809 
1 1 1  -20   13    7 o   40.554   13.368   18.218   14.412   0.0000   0.0000   18.218   14.412  ?   ?    40.554   13.368 0.000000 13.36849 
1 1 1  -20   13    8 o  255.890   12.319  759.926   72.053   0.0000   0.0000  759.926   72.053  ?   ?   255.890   12.319 0.000000 12.31912 
1 1 1  -20   13    9 o  427.770   16.523  2142.22  161.729   0.0000   0.0000  2142.22  161.729  ?   ?   427.770   16.523 0.000000 16.52322 
1 1 1  -20   13   10 o  358.746   14.764  1502.84  121.158   0.0000   0.0000  1502.84  121.158  ?   ?   358.746   14.764 0.000000 14.76372 
1 1 1  -20   13   11 o  337.615   14.283  1331.42  110.294   0.0000   0.0000  1331.42  110.294  ?   ?   337.615   14.283 0.000000 14.28274 
1 1 1  -20   13   12 o  152.682   11.000  271.706   38.245   0.0000   0.0000  271.706   38.245  ?   ?   152.682   11.000 0.000000 11.00027 
1 1 1  -20   13   13 o  361.399   15.026  1536.97  124.218   0.0000   0.0000  1536.97  124.218  ?   ?   361.399   15.026 0.000000 15.02614 
1 1 1  -20   13   14 o   67.951   12.673   55.667   19.016   0.0000   0.0000   55.667   19.016  ?   ?    67.951   12.673 0.000000 12.67327 
1 1 1  -20   13   15 o  191.800   11.710  432.026   51.245   0.0000   0.0000  432.026   51.245  ?   ?   191.800   11.710 0.000000 11.71045 
1 1 1  -20   13   16 o  146.696   11.626  254.141   38.777   0.0000   0.0000  254.141   38.777  ?   ?   146.696   11.626 0.000000 11.62564 
1 1 1  -20   13   17 o  177.953   11.719  374.768   47.541   0.0000   0.0000  374.768   47.541  ?   ?   177.953   11.719 0.000000 11.71886 
1 1 1  -20   13   18 o  165.199   11.794  324.712   44.371   0.0000   0.0000  324.712   44.371  ?   ?   165.199   11.794 0.000000 11.79384 
1 1 1  -20   13   19 o  230.699   9.1864  625.022   48.486  646.914   70.866  605.753   66.484  231.619   13.404  224.456   12.976 7.162643 18.65563 
1 1 1  -20   13   20 o   44.520   12.272   24.536   12.927   21.632   21.310   26.227   16.260   44.566   16.171   46.150   14.083 -1.584652 21.44387 
1 1 1  -20   13   21 o   30.597   11.714   8.1864   11.481   13.642   19.525   5.3035   14.193   39.091   15.193   30.933   12.637 8.158236 19.76204 
1 1 1  -20   13   22 o   32.395   12.061   10.326   11.979   7.5661   22.007   11.488   14.279   37.421   15.556   34.635   13.110 2.785782 20.34383 
1 1 1  -20   13   23 o   72.786   10.781   64.957   17.445   90.894   28.091   48.673   22.258   83.986   15.147   60.792   15.821 23.19361 21.90307 
1 1 1  -20   13   24 o   74.719   10.679   68.532   17.772   92.009   28.546   53.674   22.710   84.113   15.370   63.709   15.662 20.40475 21.94382 
1 1 1  -20   13   25 o   86.739   7.9121   89.776   15.560   0.0000   0.0000   89.776   15.560  ?   ?    86.739   7.9121 0.000000 7.912112 
1 1 1  -20   13   26 o   34.668   10.275   14.945   8.7485   0.0000   0.0000   14.945   8.7485  ?   ?    34.668   10.275 0.000000 10.27516 
1 1 1  -20   14    1 o  222.642   11.383  573.363   57.904   0.0000   0.0000  573.363   57.904  ?   ?   222.642   11.383 0.000000 11.38270 
1 1 1  -20   14    2 o  469.356   17.422  2568.95  187.133   0.0000   0.0000  2568.95  187.133  ?   ?   469.356   17.422 0.000000 17.42222 
1 1 1  -20   14    3 o  133.995   10.117  208.120   30.848   0.0000   0.0000  208.120   30.848  ?   ?   133.995   10.117 0.000000 10.11724 
1 1 1  -20   14    4 o  313.827   13.359  1142.46   95.890   0.0000   0.0000  1142.46   95.890  ?   ?   313.827   13.359 0.000000 13.35918 
1 1 1  -20   14    5 o  152.289   10.463  268.799   36.305   0.0000   0.0000  268.799   36.305  ?   ?   152.289   10.463 0.000000 10.46289 
1 1 1  -20   14    6 o   99.877   10.350  116.319   23.354   0.0000   0.0000  116.319   23.354  ?   ?    99.877   10.350 0.000000 10.34952 
1 1 1  -20   14    7 o  239.208   11.826  663.579   64.650   0.0000   0.0000  663.579   64.650  ?   ?   239.208   11.826 0.000000 11.82616 
1 1 1  -20   14    8 o  207.643   11.397  500.285   54.043   0.0000   0.0000  500.285   54.043  ?   ?   207.643   11.397 0.000000 11.39700 
1 1 1  -20   14   10 o  188.899   11.186  414.662   48.221   0.0000   0.0000  414.662   48.221  ?   ?   188.899   11.186 0.000000 11.18555 
1 1 1  -20   14   11 o   76.747   11.771   69.911   20.050   0.0000   0.0000   69.911   20.050  ?   ?    76.747   11.771 0.000000 11.77089 
1 1 1  -20   14   12 o  117.875   10.804  162.545   28.870   0.0000   0.0000  162.545   28.870  ?   ?   117.875   10.804 0.000000 10.80386 
1 1 1  -20   14   13 o   77.250   11.658   71.025   20.004   0.0000   0.0000   71.025   20.004  ?   ?    77.250   11.658 0.000000 11.65825 
1 1 1  -20   14   14 o  130.688   11.140  200.661   33.056   0.0000   0.0000  200.661   33.056  ?   ?   130.688   11.140 0.000000 11.13953 
1 1 1  -20   14   15 o  142.251   11.429  238.561   36.957   0.0000   0.0000  238.561   36.957  ?   ?   142.251   11.429 0.000000 11.42889 
1 1 1  -20   14   16 o  187.279   11.722  414.304   50.073   0.0000   0.0000  414.304   50.073  ?   ?   187.279   11.722 0.000000 11.72185 
1 1 1  -20   14   17 o  108.596   11.997  141.096   29.370   0.0000   0.0000  141.096   29.370  ?   ?   108.596   11.997 0.000000 11.99712 
1 1 1  -20   14   18 o  205.237   12.180  502.859   57.047   0.0000   0.0000  502.859   57.047  ?   ?   205.237   12.180 0.000000 12.17964 
1 1 1  -20   14   19 o   70.114   13.433   60.998   20.805   0.0000   0.0000   60.998   20.805  ?   ?    70.114   13.433 0.000000 13.43292 
1 1 1  -20   14   20 o  114.210   8.6663  154.065   22.521  152.385   33.750  155.413   30.237  111.306   13.503  113.308   11.814 -2.001671 17.94149 
1 1 1  -20   14   21 f  174.060   8.9039  358.482   35.411  368.033   53.342  350.956   47.349  172.872   13.569  169.887   12.240 2.984650 18.27343 
1 1 1  -20   14   22 o   33.917   12.349   12.066   12.441   31.989   21.955   2.6438   15.099   50.231   16.497   30.122   12.726 20.10888 20.83554 
1 1 1  -20   14   23 o   39.007   12.837   18.329   13.290   54.245   23.094   0.5462   16.250   64.164   15.806   30.030   12.957 34.13453 20.43777 
1 1 1  -20   14   24 o   99.898   9.4337  120.303   21.348  136.633   33.623  109.274   27.633  103.191   14.622   92.956   13.350 10.23487 19.79976 
1 1 1  -20   14   25 o   67.117   11.244   56.452   16.688   89.096   27.402   37.206   21.041   82.195   15.099   52.599   16.014 29.59568 22.00966 
1 1 1  -20   14   26 o   34.485   13.175   12.003   14.503   0.0000   0.0000   12.003   14.503  ?   ?    34.485   13.175 0.000000 13.17465 
1 1 1  -20   15    1 o  115.473   10.589  155.023   27.720   0.0000   0.0000  155.023   27.720  ?   ?   115.473   10.589 0.000000 10.58922 
1 1 1  -20   15    2 o  146.351   10.363  248.191   34.544   0.0000   0.0000  248.191   34.544  ?   ?   146.351   10.363 0.000000 10.36312 
1 1 1  -20   15    3 o  309.122   13.238  1108.32   93.596   0.0000   0.0000  1108.32   93.596  ?   ?   309.122   13.238 0.000000 13.23844 
1 1 1  -20   15    4 o  277.908   12.636  895.489   80.292   0.0000   0.0000  895.489   80.292  ?   ?   277.908   12.636 0.000000 12.63601 
1 1 1  -20   15    5 f  346.263   14.204  1394.05  112.512   0.0000   0.0000  1394.05  112.512  ?   ?   346.263   14.204 0.000000 14.20422 
1 1 1  -20   15    6 o   86.515   10.620   87.706   20.621   0.0000   0.0000   87.706   20.621  ?   ?    86.515   10.620 0.000000 10.61992 
1 1 1  -20   15    7 o   35.716   11.670   14.208   10.993   0.0000   0.0000   14.208   10.993  ?   ?    35.716   11.670 0.000000 11.67028 
1 1 1  -20   15    9 o  225.067   11.676  588.647   60.039   0.0000   0.0000  588.647   60.039  ?   ?   225.067   11.676 0.000000 11.67635 
1 1 1  -20   15   10 o  264.252   12.498  813.771   75.499   0.0000   0.0000  813.771   75.499  ?   ?   264.252   12.498 0.000000 12.49847 
1 1 1  -20   15   11 f  197.945   11.356  456.600   51.314   0.0000   0.0000  456.600   51.314  ?   ?   197.945   11.356 0.000000 11.35585 
1 1 1  -20   15   12 o   21.624   9.8896  -7.3892   10.983   0.0000   0.0000  -7.3892   10.983  ?   ?    21.624   9.8896 0.000000 9.889607 
1 1 1  -20   15   13 o  184.594   11.331  399.021   47.717   0.0000   0.0000  399.021   47.717  ?   ?   184.594   11.331 0.000000 11.33071 
1 1 1  -20   15   14 o  209.847   11.768  517.785   56.384   0.0000   0.0000  517.785   56.384  ?   ?   209.847   11.768 0.000000 11.76789 
1 1 1  -20   15   15 o   70.132   12.578   59.659   19.479   0.0000   0.0000   59.659   19.479  ?   ?    70.132   12.578 0.000000 12.57765 
1 1 1  -20   15   16 o   65.739   12.774   52.868   18.556   0.0000   0.0000   52.868   18.556  ?   ?    65.739   12.774 0.000000 12.77359 
1 1 1  -20   15   17 o   80.247   11.843   77.796   21.132   0.0000   0.0000   77.796   21.132  ?   ?    80.247   11.843 0.000000 11.84252 
1 1 1  -20   15   18 o   69.778   12.510   59.757   19.276   0.0000   0.0000   59.757   19.276  ?   ?    69.778   12.510 0.000000 12.50978 
1 1 1  -20   15   19 o  108.528   11.635  142.145   28.496   0.0000   0.0000  142.145   28.496  ?   ?   108.528   11.635 0.000000 11.63497 
1 1 1  -20   15   20 o  133.897   11.570  216.626   35.167   0.0000   0.0000  216.626   35.167  ?   ?   133.897   11.570 0.000000 11.57035 
1 1 1  -20   15   21 o   96.973   12.427  115.856   26.992   0.0000   0.0000  115.856   26.992  ?   ?    96.973   12.427 0.000000 12.42726 
1 1 1  -20   15   22 o   34.201   12.035   12.969   11.710   5.8894   21.994   15.770   13.834   36.588   15.404   37.302   13.084 -0.7141991 20.21055 
1 1 1  -20   15   23 o   68.230   10.789   57.363   16.315   70.299   27.325   50.196   20.338   72.540   16.768   62.116   14.541 10.42488 22.19449 
1 1 1  -20   15   24 o   65.721   11.497   54.166   16.690   73.941   27.173   42.185   21.150   74.108   16.426   56.103   15.785 18.00536 22.78124 
1 1 1  -20   15   25 o   28.257   11.792   3.6379   12.716   26.523   23.250  -6.1290   15.189   46.237   16.874   26.024   11.796 20.21326 20.58807 
1 1 1  -20   16    1 o   69.511   7.8013   56.264   12.217   67.558   18.520   47.564   16.256   75.744   10.986   63.196   11.650 12.54831 16.01269 
1 1 1  -20   16    2 o  411.897   11.238  1960.40  106.015  1908.06  151.478  2010.66  148.423  404.540   16.368  415.608   15.606 -11.06744 22.61517 
1 1 1  -20   16    3 o  255.079   12.064  753.990   70.342   0.0000   0.0000  753.990   70.342  ?   ?   255.079   12.064 0.000000 12.06352 
1 1 1  -20   16    4 o  101.898   10.974  121.278   25.232   0.0000   0.0000  121.278   25.232  ?   ?   101.898   10.974 0.000000 10.97439 
1 1 1  -20   16    5 o  275.777   12.548  882.765   79.122   0.0000   0.0000  882.765   79.122  ?   ?   275.777   12.548 0.000000 12.54816 
1 1 1  -20   16    6 o  118.974   10.491  164.775   28.321   0.0000   0.0000  164.775   28.321  ?   ?   118.974   10.491 0.000000 10.49131 
1 1 1  -20   16    8 o  201.436   11.222  471.317   51.616   0.0000   0.0000  471.317   51.616  ?   ?   201.436   11.222 0.000000 11.22195 
1 1 1  -20   16    9 o  356.347   14.623  1486.69  119.202   0.0000   0.0000  1486.69  119.202  ?   ?   356.347   14.623 0.000000 14.62299 
1 1 1  -20   16   10 o  126.511   10.425  186.725   29.968   0.0000   0.0000  186.725   29.968  ?   ?   126.511   10.425 0.000000 10.42548 
1 1 1  -20   16   11 o   50.495   12.193   30.907   13.953   0.0000   0.0000   30.907   13.953  ?   ?    50.495   12.193 0.000000 12.19302 
1 1 1  -20   16   12 o  116.441   10.682  159.099   28.196   0.0000   0.0000  159.099   28.196  ?   ?   116.441   10.682 0.000000 10.68179 
1 1 1  -20   16   13 o  237.796   12.175  665.173   66.147   0.0000   0.0000  665.173   66.147  ?   ?   237.796   12.175 0.000000 12.17464 
1 1 1  -20   16   14 o  104.807   10.811  129.858   25.602   0.0000   0.0000  129.858   25.602  ?   ?   104.807   10.811 0.000000 10.81076 
1 1 1  -20   16   15 o   87.430   11.432   91.388   22.365   0.0000   0.0000   91.388   22.365  ?   ?    87.430   11.432 0.000000 11.43224 
1 1 1  -20   16   16 o  110.612   10.970  145.492   27.451   0.0000   0.0000  145.492   27.451  ?   ?   110.612   10.970 0.000000 10.97011 
1 1 1  -20   16   17 o   92.603   11.336  102.983   23.564   0.0000   0.0000  102.983   23.564  ?   ?    92.603   11.336 0.000000 11.33612 
1 1 1  -20   16   18 o   32.545   12.171   9.9854   12.225   0.0000   0.0000   9.9854   12.225  ?   ?    32.545   12.171 0.000000 12.17089 
1 1 1  -20   16   19 o   46.845   13.189   27.429   14.760   0.0000   0.0000   27.429   14.760  ?   ?    46.845   13.189 0.000000 13.18864 
1 1 1  -20   16   20 o  109.537   11.465  145.691   28.364   0.0000   0.0000  145.691   28.364  ?   ?   109.537   11.465 0.000000 11.46522 
1 1 1  -20   16   21 o   87.784   11.677   94.598   22.917   0.0000   0.0000   94.598   22.917  ?   ?    87.784   11.677 0.000000 11.67732 
1 1 1  -20   16   22 o   63.626   12.712   51.128   17.893   0.0000   0.0000   51.128   17.893  ?   ?    63.626   12.712 0.000000 12.71220 
1 1 1  -20   16   23 o   95.037   12.099  112.364   25.764   0.0000   0.0000  112.364   25.764  ?   ?    95.037   12.099 0.000000 12.09939 
1 1 1  -20   16   24 o   66.899   10.950   55.798   16.213   34.378   28.365   66.192   19.759   51.416   18.657   72.234   12.377 -20.81787 22.38907 
1 1 1  -20   16   25 o   41.792   16.726   16.933   24.296   16.933   24.296   0.0000   0.0000   41.792   16.726  ?   ?  0.000000 16.72650 
1 1 1  -20   17    1 o  347.754   10.028  1395.56   79.862  1428.22  114.728  1364.86  111.235  350.590   14.305  342.751   14.188 7.839722 20.14729 
1 1 1  -20   17    2 o   86.270   7.5027   86.246   14.691   82.774   22.116   88.988   19.653   83.811   11.840   87.281   10.003 -3.469490 15.49984 
1 1 1  -20   17    3 o  123.237   7.2885  175.285   20.499  220.572   30.430  137.660   27.737  137.968   9.6826  108.568   11.310 29.40072 14.88856 
1 1 1  -20   17    4 o  284.234   9.0366  932.140   58.807  992.399   84.936  876.657   81.500  292.362   12.703  274.673   12.980 17.68854 18.16177 
1 1 1  -20   17    5 o  150.475   10.635  262.953   36.451   0.0000   0.0000  262.953   36.451  ?   ?   150.475   10.635 0.000000 10.63528 
1 1 1  -20   17    7 o  188.848   11.078  414.342   47.747   0.0000   0.0000  414.342   47.747  ?   ?   188.848   11.078 0.000000 11.07760 
1 1 1  -20   17    8 o  397.757   15.698  1857.70  142.862   0.0000   0.0000  1857.70  142.862  ?   ?   397.757   15.698 0.000000 15.69828 
1 1 1  -20   17    9 o   98.831   11.052  114.727   24.611   0.0000   0.0000  114.727   24.611  ?   ?    98.831   11.052 0.000000 11.05154 
1 1 1  -20   17   10 o  154.301   10.697  277.858   37.604   0.0000   0.0000  277.858   37.604  ?   ?   154.301   10.697 0.000000 10.69709 
1 1 1  -20   17   11 o  214.587   11.587  538.901   56.791   0.0000   0.0000  538.901   56.791  ?   ?   214.587   11.587 0.000000 11.58748 
1 1 1  -20   17   12 o  132.306   10.724  205.548   32.248   0.0000   0.0000  205.548   32.248  ?   ?   132.306   10.724 0.000000 10.72415 
1 1 1  -20   17   13 o   85.833   10.990   87.572   21.129   0.0000   0.0000   87.572   21.129  ?   ?    85.833   10.990 0.000000 10.98983 
1 1 1  -20   17   14 o   93.374   11.063  103.727   23.222   0.0000   0.0000  103.727   23.222  ?   ?    93.374   11.063 0.000000 11.06346 
1 1 1  -20   17   15 o   28.610   11.056   6.4691   10.295   0.0000   0.0000   6.4691   10.295  ?   ?    28.610   11.056 0.000000 11.05635 
1 1 1  -20   17   16 o   29.388   11.175   7.4479   10.403   0.0000   0.0000   7.4479   10.403  ?   ?    29.388   11.175 0.000000 11.17493 
1 1 1  -20   17   17 o  144.122   10.970  247.620   35.972   0.0000   0.0000  247.620   35.972  ?   ?   144.122   10.970 0.000000 10.97005 
1 1 1  -20   17   18 o   69.203   12.024   58.890   18.384   0.0000   0.0000   58.890   18.384  ?   ?    69.203   12.024 0.000000 12.02411 
1 1 1  -20   17   19 o  143.910   11.164  249.444   36.543   0.0000   0.0000  249.444   36.543  ?   ?   143.910   11.164 0.000000 11.16407 
1 1 1  -20   17   20 o   37.057   12.943   15.499   13.527   0.0000   0.0000   15.499   13.527  ?   ?    37.057   12.943 0.000000 12.94262 
1 1 1  -20   17   21 f   84.345   11.750   87.600   22.103   0.0000   0.0000   87.600   22.103  ?   ?    84.345   11.750 0.000000 11.74980 
1 1 1  -20   17   22 o   72.896   12.083   66.391   19.485   0.0000   0.0000   66.391   19.485  ?   ?    72.896   12.083 0.000000 12.08299 
1 1 1  -20   17   23 o  105.065   11.754  137.006   27.826   0.0000   0.0000  137.006   27.826  ?   ?   105.065   11.754 0.000000 11.75398 
1 1 1  -20   18    1 o  311.795   9.3952  1121.58   67.078  1192.94   96.881  1055.88   92.965  320.565   13.212  301.476   13.486 19.08868 18.87872 
1 1 1  -20   18    2 o   68.856   8.0986   55.325   12.539   71.853   18.718   41.870   16.889   78.162   10.729   58.995   12.852 19.16737 16.74225 
1 1 1  -20   18    3 o   60.136   8.5329   42.482   11.433   45.722   17.094   39.860   15.380   61.734   12.508   57.626   12.031 4.107525 17.35508 
1 1 1  -20   18    4 o  329.933   9.7978  1257.69   74.024  1267.91  106.653  1248.19  102.823  329.865   14.137  327.438   13.729 2.427490 19.70582 
1 1 1  -20   18    5 o  143.307   11.309  239.176   36.853  239.176   36.853   0.0000   0.0000  143.307   11.309  ?   ?  0.000000 11.30939 
1 1 1  -20   18    6 o   83.008   7.9337   80.117   14.914   95.993   22.997   68.593   19.592   90.329   11.356   76.083   11.599 14.24667 16.23269 
1 1 1  -20   18    7 o  219.759   11.373  561.750   57.101   0.0000   0.0000  561.750   57.101  ?   ?   219.759   11.373 0.000000 11.37309 
1 1 1  -20   18    8 o  115.666   10.718  156.478   28.096   0.0000   0.0000  156.478   28.096  ?   ?   115.666   10.718 0.000000 10.71777 
1 1 1  -20   18    9 o  199.878   11.282  466.292   51.485   0.0000   0.0000  466.292   51.485  ?   ?   199.878   11.282 0.000000 11.28190 
1 1 1  -20   18   10 o  280.162   12.834  921.674   82.206   0.0000   0.0000  921.674   82.206  ?   ?   280.162   12.834 0.000000 12.83363 
1 1 1  -20   18   11 o   34.074   13.228   8.9347   14.789   0.0000   0.0000   8.9347   14.789  ?   ?    34.074   13.228 0.000000 13.22840 
1 1 1  -20   18   12 o   72.059   12.742   62.884   20.278   0.0000   0.0000   62.884   20.278  ?   ?    72.059   12.742 0.000000 12.74156 
1 1 1  -20   18   13 o  220.572   11.914  575.008   60.019   0.0000   0.0000  575.008   60.019  ?   ?   220.572   11.914 0.000000 11.91400 
1 1 1  -20   18   14 o   59.923   13.269   44.329   17.747   0.0000   0.0000   44.329   17.747  ?   ?    59.923   13.269 0.000000 13.26916 
1 1 1  -20   18   15 o  159.994   11.032  303.685   40.214   0.0000   0.0000  303.685   40.214  ?   ?   159.994   11.032 0.000000 11.03174 
1 1 1  -20   18   16 o  173.978   11.257  360.590   44.656   0.0000   0.0000  360.590   44.656  ?   ?   173.978   11.257 0.000000 11.25702 
1 1 1  -20   18   17 o  109.478   10.773  143.628   26.687   0.0000   0.0000  143.628   26.687  ?   ?   109.478   10.773 0.000000 10.77283 
1 1 1  -20   18   18 o   28.305   10.887   6.7397   9.9490   0.0000   0.0000   6.7397   9.9490  ?   ?    28.305   10.887 0.000000 10.88713 
1 1 1  -20   18   19 o   51.768   12.707   33.830   14.966   0.0000   0.0000   33.830   14.966  ?   ?    51.768   12.707 0.000000 12.70694 
1 1 1  -20   18   20 f   66.600   11.831   55.062   17.401   0.0000   0.0000   55.062   17.401  ?   ?    66.600   11.831 0.000000 11.83093 
1 1 1  -20   18   21 o   50.806   12.421   32.775   14.344   0.0000   0.0000   32.775   14.344  ?   ?    50.806   12.421 0.000000 12.42104 
1 1 1  -20   18   22 o   82.381   11.454   84.158   21.048   0.0000   0.0000   84.158   21.048  ?   ?    82.381   11.454 0.000000 11.45431 
1 1 1  -20   19    1 o  165.890   7.4621  317.294   28.305  307.333   41.581  325.896   38.640  162.656   11.220  167.726   10.096 -5.069397 15.09383 
1 1 1  -20   19    2 o  309.818   9.3954  1108.32   66.653  1151.00   96.406  1069.24   92.253  314.555   13.400  303.189   13.305 11.36551 18.88369 
1 1 1  -20   19    3 f  220.133   8.1227  558.969   40.920  585.859   59.941  535.498   56.000  224.627   11.680  214.793   11.414 9.834641 16.33121 
1 1 1  -20   19    4 o   57.119   13.146   39.405   16.856   39.405   16.856   0.0000   0.0000   57.119   13.146  ?   ?  0.000000 13.14587 
1 1 1  -20   19    5 f  109.087   7.3977  137.686   18.390  156.515   27.362  122.171   24.837  115.842   10.414  102.166   10.766 13.67558 14.97912 
1 1 1  -20   19    6 o   46.356   11.564   25.922   12.247   0.0000   0.0000   25.922   12.247  ?   ?    46.356   11.564 0.000000 11.56378 
1 1 1  -20   19    7 o  246.300   8.6390  701.803   48.703  674.071   71.133  726.275   66.821  239.993   12.978  249.609   11.710 -9.616653 17.47991 
1 1 1  -20   19    8 o  165.175   7.7547  315.696   29.282  314.396   43.486  316.773   39.607  163.870   11.652  164.804   10.539 -0.9341431 15.71064 
1 1 1  -20   19    9 o  215.405   11.417  542.897   56.176   0.0000   0.0000  542.897   56.176  ?   ?   215.405   11.417 0.000000 11.41690 
1 1 1  -20   19   10 o   55.485   13.733   37.735   17.373   0.0000   0.0000   37.735   17.373  ?   ?    55.485   13.733 0.000000 13.73338 
1 1 1  -20   19   11 o   87.690   11.778   91.781   23.078   0.0000   0.0000   91.781   23.078  ?   ?    87.690   11.778 0.000000 11.77760 
1 1 1  -20   19   12 o  118.986   10.912  167.408   29.434   0.0000   0.0000  167.408   29.434  ?   ?   118.986   10.912 0.000000 10.91233 
1 1 1  -20   19   13 o  119.793   10.924  170.121   29.669   0.0000   0.0000  170.121   29.669  ?   ?   119.793   10.924 0.000000 10.92380 
1 1 1  -20   19   14 o  148.011   10.975  259.884   36.974   0.0000   0.0000  259.884   36.974  ?   ?   148.011   10.975 0.000000 10.97492 
1 1 1  -20   19   15 o  104.138   11.133  129.831   26.165   0.0000   0.0000  129.831   26.165  ?   ?   104.138   11.133 0.000000 11.13251 
1 1 1  -20   19   16 o  177.499   11.404  377.012   46.159   0.0000   0.0000  377.012   46.159  ?   ?   177.499   11.404 0.000000 11.40430 
1 1 1  -20   19   17 o  120.796   11.111  175.604   30.424   0.0000   0.0000  175.604   30.424  ?   ?   120.796   11.111 0.000000 11.11092 
1 1 1  -20   19   18 o   82.373   12.451   83.779   22.779   0.0000   0.0000   83.779   22.779  ?   ?    82.373   12.451 0.000000 12.45130 
1 1 1  -20   19   19 o   59.919   13.638   45.710   18.312   0.0000   0.0000   45.710   18.312  ?   ?    59.919   13.638 0.000000 13.63837 
1 1 1  -20   19   20 o   80.081   11.643   79.097   20.749   0.0000   0.0000   79.097   20.749  ?   ?    80.081   11.643 0.000000 11.64345 
1 1 1  -20   19   21 o   26.746   10.493   5.6082   9.3834   0.0000   0.0000   5.6082   9.3834  ?   ?    26.746   10.493 0.000000 10.49272 
1 1 1  -20   20    1 o  246.958   8.4524  703.631   47.781  673.725   69.724  730.113   65.610  240.665   12.683  250.896   11.437 -10.23137 17.07795 
1 1 1  -20   20    2 o  310.616   9.3710  1114.57   66.652  1198.40   96.776  1038.93   91.931  320.887   13.184  298.640   13.463 22.24634 18.84299 
1 1 1  -20   20    3 o  196.950   11.592  451.250   52.106  451.250   52.106   0.0000   0.0000  196.950   11.592  ?   ?  0.000000 11.59207 
1 1 1  -20   20    4 o   52.674   11.259   33.378   13.184   0.0000   0.0000   33.378   13.184  ?   ?    52.674   11.259 0.000000 11.25927 
1 1 1  -20   20    5 o   33.964   11.585   12.365   10.814   0.0000   0.0000   12.365   10.814  ?   ?    33.964   11.585 0.000000 11.58452 
1 1 1  -20   20    6 f  258.197   8.7266  771.562   51.579  782.061   75.336  762.297   70.766  258.549   12.750  255.504   12.116 3.044510 17.58855 
1 1 1  -20   20    7 o  162.310   7.6629  304.876   28.432  297.399   42.106  311.142   38.548  159.322   11.608  163.339   10.348 -4.016251 15.55056 
1 1 1  -20   20    8 o  116.083   7.5561  156.362   19.999  159.633   30.310  153.839   26.614  116.378   11.512  114.557   10.242 1.820717 15.40836 
1 1 1  -20   20    9 o  124.282   7.7702  179.449   22.027  185.008   32.333  174.634   30.090  125.257   11.384  121.812   10.890 3.444244 15.75434 
1 1 1  -20   20   10 o   54.603   9.7080   35.737   11.707   40.056   16.909   31.761   16.223   57.147   13.176   50.916   13.630 6.231659 18.95757 
1 1 1  -20   20   11 o  118.733   10.695  166.528   28.799   0.0000   0.0000  166.528   28.799  ?   ?   118.733   10.695 0.000000 10.69518 
1 1 1  -20   20   12 o  117.611   10.725  163.827   28.600   0.0000   0.0000  163.827   28.600  ?   ?   117.611   10.725 0.000000 10.72545 
1 1 1  -20   20   13 o  142.635   10.969  241.391   35.592   0.0000   0.0000  241.391   35.592  ?   ?   142.635   10.969 0.000000 10.96927 
1 1 1  -20   20   14 o   68.599   12.782   57.916   19.361   0.0000   0.0000   57.916   19.361  ?   ?    68.599   12.782 0.000000 12.78180 
1 1 1  -20   20   15 o  181.260   11.383  392.834   47.062   0.0000   0.0000  392.834   47.062  ?   ?   181.260   11.383 0.000000 11.38328 
1 1 1  -20   20   16 o  113.303   11.031  154.433   28.290   0.0000   0.0000  154.433   28.290  ?   ?   113.303   11.031 0.000000 11.03099 
1 1 1  -20   20   17 o  137.818   11.208  229.040   35.105   0.0000   0.0000  229.040   35.105  ?   ?   137.818   11.208 0.000000 11.20793 
1 1 1  -20   20   18 o   30.404   11.865   7.4985   11.947   0.0000   0.0000   7.4985   11.947  ?   ?    30.404   11.865 0.000000 11.86543 
1 1 1  -20   20   19 o   42.805   13.144   22.793   14.136   0.0000   0.0000   22.793   14.136  ?   ?    42.805   13.144 0.000000 13.14421 
1 1 1  -20   20   20 o   69.195   12.425   60.259   18.984   0.0000   0.0000   60.259   18.984  ?   ?    69.195   12.425 0.000000 12.42458 
1 1 1  -20   21    1 o   74.661   7.4448   64.824   12.573   71.993   19.225   59.466   16.619   78.099   11.046   70.944   10.538 7.154373 15.26646 
1 1 1  -20   21    2 o   69.159   12.849   57.363   19.621   57.363   19.621   0.0000   0.0000   69.159   12.849  ?   ?  0.000000 12.84891 
1 1 1  -20   21    3 o   33.712   10.390   13.149   8.8219   8.1121   14.819   15.913   10.979   33.767   13.204   37.157   11.613 -3.390533 17.58469 
1 1 1  -20   21    4 o  128.000   9.8036  190.817   28.548   0.0000   0.0000  190.817   28.548  ?   ?   128.000   9.8036 0.000000 9.803608 
1 1 1  -20   21    5 o   80.997   7.6078   76.369   13.961   88.669   21.998   68.073   18.066   86.586   11.356   75.836   10.687 10.74965 15.59399 
1 1 1  -20   21    6 o  172.702   7.7174  345.249   30.477  332.757   45.435  355.468   41.093  168.429   11.843  174.581   10.314 -6.152252 15.70409 
1 1 1  -20   21    7 o  100.536   7.5315  117.474   17.232  136.193   26.383  103.548   22.757  107.545   10.849   93.647   10.798 13.89743 15.30688 
1 1 1  -20   21    8 f  145.080   7.6803  244.282   25.453  226.732   37.595  259.133   34.584  138.531   11.955  148.746   10.204 -10.21423 15.71757 
1 1 1  -20   21    9 o  157.494   7.8154  288.169   28.129  262.800   41.744  309.270   38.070  148.892   12.341  162.394   10.279 -13.50159 16.06075 
1 1 1  -20   21   10 o  200.436   8.2655  467.665   37.898  502.337   56.596  439.480   51.027  206.004   12.037  192.864   11.595 13.13916 16.71281 
1 1 1  -20   21   11 o   97.107   8.4763  110.619   18.680  104.731   28.975  114.808   24.437   92.641   14.087   98.179   11.049 -5.537468 17.90302 
1 1 1  -20   21   12 o  132.736   10.856  209.087   32.745   0.0000   0.0000  209.087   32.745  ?   ?   132.736   10.856 0.000000 10.85598 
1 1 1  -20   21   13 o   68.470   12.647   57.631   19.121   0.0000   0.0000   57.631   19.121  ?   ?    68.470   12.647 0.000000 12.64746 
1 1 1  -20   21   14 o   72.167   12.478   64.037   19.898   0.0000   0.0000   64.037   19.898  ?   ?    72.167   12.478 0.000000 12.47837 
1 1 1  -20   21   15 o   89.872   11.549   98.045   23.244   0.0000   0.0000   98.045   23.244  ?   ?    89.872   11.549 0.000000 11.54866 
1 1 1  -20   21   16 o  102.108   11.286  126.308   25.977   0.0000   0.0000  126.308   25.977  ?   ?   102.108   11.286 0.000000 11.28599 
1 1 1  -20   21   17 o   47.288   13.483   28.204   15.328   0.0000   0.0000   28.204   15.328  ?   ?    47.288   13.483 0.000000 13.48274 
1 1 1  -20   21   18 f  158.848   11.296  305.648   40.866   0.0000   0.0000  305.648   40.866  ?   ?   158.848   11.296 0.000000 11.29600 
1 1 1  -20   21   19 o  114.775   11.230  160.945   29.169   0.0000   0.0000  160.945   29.169  ?   ?   114.775   11.230 0.000000 11.22970 
1 1 1  -20   22    1 o  105.122   10.990  129.512   26.093  129.512   26.093   0.0000   0.0000  105.122   10.990  ?   ?  0.000000 10.98972 
1 1 1  -20   22    2 o  223.630   12.120  583.812   61.902  583.812   61.902   0.0000   0.0000  223.630   12.120  ?   ?  0.000000 12.12007 
1 1 1  -20   22    3 o  244.740   11.604  698.787   64.919   0.0000   0.0000  698.787   64.919  ?   ?   244.740   11.604 0.000000 11.60400 
1 1 1  -20   22    4 o  294.215   9.2302  1003.96   62.178  986.818   90.698  1019.17   85.407  289.660   13.698  294.922   12.662 -5.262543 18.65337 
1 1 1  -20   22    5 f   69.118   8.0016   55.972   12.445   58.523   19.666   54.269   16.072   69.623   12.793   67.464   10.752 2.158951 16.71147 
1 1 1  -20   22    6 o  107.118   7.4223  133.282   18.114  151.125   27.837  120.178   23.855  113.289   10.851  101.018   10.452 12.27032 15.06605 
1 1 1  -20   22    7 o  152.658   7.6937  270.507   26.838  240.323   39.956  295.320   36.227  142.444   12.358  158.853   9.9989 -16.40913 15.89655 
1 1 1  -20   22    8 o  197.212   8.0843  452.049   36.471  442.527   54.185  459.938   49.315  193.383   12.286  197.812   10.917 -4.429031 16.43576 
1 1 1  -20   22    9 o  210.064   8.3115  513.879   39.946  574.849   60.605  467.047   53.117  220.322   12.045  198.706   11.713 21.61540 16.80081 
1 1 1  -20   22   10 o   31.827   11.029   10.874   9.8131   22.882   17.774   5.6076   11.770   44.484   14.852   29.321   11.673 15.16246 18.89019 
1 1 1  -20   22   11 o   81.550   8.4616   78.374   15.589   91.417   25.332   70.424   19.778   86.594   13.176   76.310   11.676 10.28448 17.60500 
1 1 1  -20   22   12 o   88.688   8.4169   92.688   16.908   91.778   28.146   93.202   21.149   85.904   14.828   88.219   10.674 -2.314697 18.27044 
1 1 1  -20   22   13 o   49.228   12.925   30.236   14.769   0.0000   0.0000   30.236   14.769  ?   ?    49.228   12.925 0.000000 12.92471 
1 1 1  -20   22   14 o   39.130   12.326   18.392   12.343   0.0000   0.0000   18.392   12.343  ?   ?    39.130   12.326 0.000000 12.32557 
1 1 1  -20   22   15 o   83.538   11.121   84.797   20.769   0.0000   0.0000   84.797   20.769  ?   ?    83.538   11.121 0.000000 11.12087 
1 1 1  -20   22   16 o   56.021   12.913   39.609   16.244   0.0000   0.0000   39.609   16.244  ?   ?    56.021   12.913 0.000000 12.91307 
1 1 1  -20   22   17 o   73.495   12.234   67.081   19.888   0.0000   0.0000   67.081   19.888  ?   ?    73.495   12.234 0.000000 12.23395 
1 1 1  -20   22   18 o   65.853   13.223   55.140   19.268   0.0000   0.0000   55.140   19.268  ?   ?    65.853   13.223 0.000000 13.22269 
1 1 1  -20   23    1 o  311.302   13.962  1138.21   99.389  1138.21   99.389   0.0000   0.0000  311.302   13.962  ?   ?  0.000000 13.96248 
1 1 1  -20   23    3 o  254.218   12.783  759.375   74.259  759.375   74.259   0.0000   0.0000  254.218   12.783  ?   ?  0.000000 12.78314 
1 1 1  -20   23    4 o   93.621   7.3287  101.894   15.604  113.642   23.921   93.193   20.586   98.137   10.812   88.888   10.293 9.248962 14.92763 
1 1 1  -20   23    5 o  121.430   7.3459  171.139   20.353  162.721   31.095  177.448   26.922  117.270   11.724  123.121   9.6144 -5.851410 15.16176 
1 1 1  -20   23    6 o  113.767   7.4505  150.460   19.324  140.978   28.708  158.315   26.131  108.997   11.671  116.100   9.9126 -7.103325 15.31241 
1 1 1  -20   23    7 o   72.679   8.1470   62.077   13.341   71.787   20.279   54.670   17.713   77.264   11.825   67.196   11.936 10.06750 16.80163 
1 1 1  -20   23    8 f   74.719   8.9609   65.978   15.043  106.870   26.258   45.999   18.354   94.265   12.455   61.055   13.475 33.21030 18.34950 
1 1 1  -20   23    9 o   61.959   9.2919   45.823   12.792   63.412   21.683   36.435   15.842   71.754   13.681   54.286   12.918 17.46840 18.81590 
1 1 1  -20   23   10 o  147.079   7.8363  252.519   26.326  254.087   40.741  251.395   34.496  145.632   12.319  145.760   10.392 -0.1279755 16.11629 
1 1 1  -20   23   11 o   45.571   10.861   25.534   11.185   31.945   20.797   22.924   13.267   50.904   15.994   43.268   12.608 7.636703 20.36604 
1 1 1  -20   23   12 o   68.832   8.9670   56.507   13.813   42.599   24.172   63.251   16.833   57.710   17.073   72.416   10.441 -14.70649 20.01274 
1 1 1  -20   23   13 o   46.041   11.217   26.283   11.728   14.371   22.605   30.670   13.719   41.200   16.249   49.567   12.165 -8.366573 20.29789 
1 1 1  -20   23   14 o   80.700   11.077   79.181   19.952   0.0000   0.0000   79.181   19.952  ?   ?    80.700   11.077 0.000000 11.07676 
1 1 1  -20   23   15 o   58.739   11.668   42.843   15.158   0.0000   0.0000   42.843   15.158  ?   ?    58.739   11.668 0.000000 11.66826 
1 1 1  -20   23   16 o  112.645   10.530  153.071   26.877   0.0000   0.0000  153.071   26.877  ?   ?   112.645   10.530 0.000000 10.52987 
1 1 1  -20   23   17 o   18.262   8.4474  -6.3965   8.3363   0.0000   0.0000  -6.3965   8.3363  ?   ?    18.262   8.4474 0.000000 8.447386 
1 1 1  -20   23   18 o   90.223   10.806   99.737   21.906   0.0000   0.0000   99.737   21.906  ?   ?    90.223   10.806 0.000000 10.80579 
1 1 1  -20   24    1 o   72.124   10.076   61.590   16.206   0.0000   0.0000   61.590   16.206  ?   ?    72.124   10.076 0.000000 10.07650 
1 1 1  -20   24    2 o   64.409   12.443   50.224   17.708   50.224   17.708   0.0000   0.0000   64.409   12.443  ?   ?  0.000000 12.44342 
1 1 1  -20   24    3 o   63.246   12.234   48.471   17.096   48.471   17.096   0.0000   0.0000   63.246   12.234  ?   ?  0.000000 12.23373 
1 1 1  -20   24    4 o   42.883   13.112   21.850   14.086   21.850   14.086   0.0000   0.0000   42.883   13.112  ?   ?  0.000000 13.11209 
1 1 1  -20   24    5 o   77.311   7.9326   70.036   13.860   63.183   21.077   75.257   18.397   72.004   13.257   79.595   10.325 -7.591057 16.80383 
1 1 1  -20   24    6 o   49.709   9.6486   29.810   10.599   21.097   16.243   36.270   13.986   42.827   14.195   54.526   11.549 -11.69833 18.29993 
1 1 1  -20   24    7 o   83.606   8.1322   82.044   15.390   99.243   25.448   72.128   19.323   90.678   12.581   77.510   11.199 13.16843 16.84319 
1 1 1  -20   24    8 o  136.609   7.7596  217.712   24.201  304.148   38.776  162.562   30.973  160.390   10.606  116.617   11.746 43.77309 15.82528 
1 1 1  -20   24    9 o  114.489   7.7593  153.290   20.245  141.838   32.306  160.695   25.978  108.043   13.325  116.553   9.8138 -8.510078 16.54906 
1 1 1  -20   24   10 o   69.544   8.9948   57.599   14.004   63.997   23.572   54.109   17.410   71.315   14.900   66.482   11.859 4.833542 19.04266 
1 1 1  -20   24   11 o   32.595   11.594   11.213   10.892   0.0000   0.0000   11.213   10.892  ?   ?    32.595   11.594 0.000000 11.59375 
1 1 1  -20   24   12 o   26.576   10.451   5.1743   9.3284   15.473   17.690   1.2076   10.979   39.219   14.646   25.626   10.841 13.59303 18.22168 
1 1 1  -20   24   13 o   35.584   11.480   14.960   10.657   26.472   21.833   11.359   12.210   47.223   16.446   33.391   12.222 13.83179 20.48973 
1 1 1  -20   24   14 o   67.777   9.2891   55.264   14.054   64.564   26.123   51.477   16.672   70.305   16.494   64.513   11.704 5.792732 20.22486 
1 1 1  -20   24   15 o  150.146   10.690  271.502   36.553   0.0000   0.0000  271.502   36.553  ?   ?   150.146   10.690 0.000000 10.68953 
1 1 1  -20   24   16 o   58.114   11.579   42.252   14.884   0.0000   0.0000   42.252   14.884  ?   ?    58.114   11.579 0.000000 11.57904 
1 1 1  -20   24   17 o   40.835   12.432   20.852   12.681   0.0000   0.0000   20.852   12.681  ?   ?    40.835   12.432 0.000000 12.43237 
1 1 1  -20   25    1 o  273.295   8.8635  868.283   55.458  843.480   82.317  888.896   75.045  266.909   13.497  274.969   11.934 -8.060425 18.01619 
1 1 1  -20   25    2 o  165.247   7.5103  316.767   28.376  279.540   42.805  345.953   37.901  153.678   12.252  172.053   9.6479 -18.37491 15.59432 
1 1 1  -20   25    3 o  161.427   11.452  307.604   42.103  307.604   42.103   0.0000   0.0000  161.427   11.452  ?   ?  0.000000 11.45163 
1 1 1  -20   25    4 o  196.775   12.001  458.552   53.879  458.552   53.879   0.0000   0.0000  196.775   12.001  ?   ?  0.000000 12.00105 
1 1 1  -20   25    5 o   32.377   12.089   9.6652   12.050   9.6652   12.050   0.0000   0.0000   32.377   12.089  ?   ?  0.000000 12.08859 
1 1 1  -20   25    6 f  117.145   12.383  164.612   32.750  164.612   32.750   0.0000   0.0000  117.145   12.383  ?   ?  0.000000 12.38258 
1 1 1  -20   25    7 o  144.922   7.7692  245.094   25.717  251.285   39.557  240.562   33.846  144.988   12.009  142.564   10.428 2.424591 15.90473 
1 1 1  -20   25    8 o   77.239   8.3290   70.446   14.515   74.949   24.222   67.923   18.131   77.733   14.112   75.075   10.849 2.657936 17.80057 
1 1 1  -20   25    9 o   78.416   8.5980   72.839   15.203   96.983   26.344   60.784   18.615   88.821   13.351   70.479   11.948 18.34222 17.91642 
1 1 1  -20   25   10 o   79.060   8.4754   74.080   15.121   96.943   26.501   63.043   18.413   88.579   13.475   71.836   11.574 16.74310 17.76344 
1 1 1  -20   25   11 o  103.688   7.8237  126.510   18.460  130.741   29.991  123.930   23.422  103.175   12.966  101.718   10.181 1.456886 16.48527 
1 1 1  -20   25   12 o   54.323   9.4308   35.827   11.319   29.947   20.011   38.593   13.725   48.990   15.725   55.902   11.102 -6.912189 19.24880 
1 1 1  -20   25   13 o   61.154   9.6643   45.340   13.099   36.621   24.635   48.776   15.467   53.571   17.468   62.964   11.122 -9.392956 20.70840 
1 1 1  -20   25   14 o  135.168   8.0634  215.677   24.872  205.943   40.966  221.360   31.302  128.305   14.163  135.824   10.126 -7.518600 17.41072 
1 1 1  -20   25   15 o   72.136   11.148   64.177   17.841   0.0000   0.0000   64.177   17.841  ?   ?    72.136   11.148 0.000000 11.14767 
1 1 1  -20   25   16 o   32.406   11.632   11.350   10.989   0.0000   0.0000   11.350   10.989  ?   ?    32.406   11.632 0.000000 11.63187 
1 1 1  -20   26    1 o   96.097   7.1006  107.458   15.532  129.393   24.687   93.087   19.982  104.654   10.429   88.726   9.9982 15.92860 14.44704 
1 1 1  -20   26    2 o   67.824   7.6955   54.036   11.754   39.511   17.990   64.854   15.526   56.491   13.971   73.991   9.3627 -17.49934 16.81771 
1 1 1  -20   26    3 o  254.696   8.7401  756.945   50.956  695.183   75.528  808.543   69.034  240.961   13.730  261.539   11.543 -20.57706 17.93702 
1 1 1  -20   26    4 o   73.465   12.763   65.869   20.715   65.869   20.715   0.0000   0.0000   73.465   12.763  ?   ?  0.000000 12.76272 
1 1 1  -20   26    5 o   64.275   15.340   51.988   22.289   51.988   22.289   0.0000   0.0000   64.275   15.340  ?   ?  0.000000 15.34040 
1 1 1  -20   26    6 o   29.965   12.938  -0.5569   16.224  -0.5569   16.224   0.0000   0.0000   29.965   12.938  ?   ?  0.000000 12.93786 
1 1 1  -20   26    7 o   53.128   14.761   35.490   18.621   35.490   18.621   0.0000   0.0000   53.128   14.761  ?   ?  0.000000 14.76135 
1 1 1  -20   26    8 o   49.405   10.733   30.016   11.807   25.244   19.371   32.837   14.894   46.104   15.507   51.274   12.730 -5.170643 20.06270 
1 1 1  -20   26    9 o  127.954   7.8874  192.253   23.024  217.709   36.945  176.089   29.439  134.070   12.152  121.223   10.703 12.84786 16.19385 
1 1 1  -20   26   10 o  125.397   8.0822  185.122   23.110  169.141   36.749  195.576   29.723  116.826   14.000  127.912   10.221 -11.08630 17.33440 
1 1 1  -20   26   11 o   67.115   9.1367   54.097   13.693   56.824   22.610   52.517   17.207   66.484   15.171   65.105   11.970 1.378471 19.32457 
1 1 1  -20   26   12 f   22.521   9.7260  -0.4978   9.1732   24.720   14.912 -15.8504   11.635   44.534   13.466   19.156   9.1892 25.37753 16.30242 
1 1 1  -20   26   13 o  101.667   8.1995  122.496   18.948  105.018   31.142  132.771   23.877   90.343   15.600  105.035   10.038 -14.69159 18.55087 
1 1 1  -20   26   14 o   56.953   10.220   39.961   12.853   38.452   22.621   40.680   15.619   54.028   16.635   56.669   12.371 -2.641525 20.73024 
1 1 1  -20   26   15 o   80.140   8.9061   77.270   16.086   87.384   29.026   72.787   19.325   81.299   16.144   76.663   11.338 4.636398 19.72722 
1 1 1  -20   27    1 o   29.428   9.5206   9.8614   7.3260   11.440   11.552   8.7994   9.4751   33.369   11.932   29.802   10.787 3.567114 16.08538 
1 1 1  -20   27    2 o  101.050   7.3254  119.147   16.854   97.579   25.603  135.641   22.390   89.722   12.811  107.331   9.1878 -17.60901 15.76527 
1 1 1  -20   27    3 o  107.296   7.3662  134.370   18.009  111.858   27.714  150.823   23.692   96.035   12.916  113.151   9.2135 -17.11597 15.86504 
1 1 1  -20   27    4 f   45.735   10.208   25.565   10.431   16.580   18.720   29.611   12.562   40.705   15.092   49.047   11.391 -8.341793 18.90843 
1 1 1  -20   27    5 o   37.601   12.159   16.569   11.951   0.0000   0.0000   16.569   11.951  ?   ?    37.601   12.159 0.000000 12.15948 
1 1 1  -20   27    6 o   99.188   12.569  119.802   27.938  119.802   27.938   0.0000   0.0000   99.188   12.569  ?   ?  0.000000 12.56870 
1 1 1  -20   27    7 o  107.785   12.777  141.887   30.959  141.887   30.959   0.0000   0.0000  107.785   12.777  ?   ?  0.000000 12.77749 
1 1 1  -20   27    8 o   47.472   15.413   27.690   19.191   27.690   19.191   0.0000   0.0000   47.472   15.413  ?   ?  0.000000 15.41336 
1 1 1  -20   27    9 o  118.085   7.8929  164.132   21.244  212.750   34.767  135.165   26.836  132.624   11.550  105.670   11.251 26.95436 16.12443 
1 1 1  -20   27   10 o   88.617   8.3894   93.139   16.840   89.170   28.614   95.243   20.829   83.484   15.522   88.830   10.427 -5.346161 18.69921 
1 1 1  -20   27   11 o   60.165   9.7978   44.039   13.049   70.852   22.982   31.283   15.852   74.845   13.906   49.614   13.555 25.23135 19.42004 
1 1 1  -20   27   12 o   51.192   10.256   32.378   11.616   32.873   19.859   32.120   14.322   50.553   15.590   50.340   12.474 0.2132912 19.96631 
1 1 1  -20   27   13 o   68.914   9.3504   57.538   14.391   72.385   26.029   51.001   17.271   74.189   15.790   63.616   12.288 10.57344 20.00752 
1 1 1  -20   27   14 o   99.216   8.3134  117.395   18.735  114.141   32.541  119.008   22.913   93.406   15.757   98.921   10.253 -5.514412 18.79887 
1 1 1  -20   27   15 o   42.108   16.185   18.576   21.978   18.576   21.978   0.0000   0.0000   42.108   16.185  ?   ?  0.000000 16.18519 
1 1 1  -20   28    1 o   58.656   8.2758   40.883   10.819   34.767   16.347   45.650   14.432   52.848   13.459   61.405   10.638 -8.556576 17.15540 
1 1 1  -20   28    2 o  136.504   7.3432  217.338   22.894  189.508   35.100  237.945   30.204  125.445   12.366  142.111   9.3226 -16.66523 15.48659 
1 1 1  -20   28    3 o   17.238   7.8774  -4.4992   6.9495 -14.8218   12.613   0.0008   8.3276   20.715   9.8336   21.873   9.3536 -1.157635 13.57166 
1 1 1  -20   28    4 o   73.946   8.1318   64.672   13.558   75.059   22.999   59.140   16.784   77.882   13.363   69.846   10.833 8.035500 17.20219 
1 1 1  -20   28    5 o   93.225   7.6509  102.160   16.207  131.508   27.800   87.049   19.948  104.175   11.851   85.077   10.447 19.09792 15.79841 
1 1 1  -20   28    6 o   21.068   9.0882  -0.4944   7.9915   17.135   16.605  -5.8088   9.1168   39.723   14.293   19.684   9.0054 20.03825 16.89363 
1 1 1  -20   28    7 o   56.862   15.837   41.732   21.405   41.732   21.405   0.0000   0.0000   56.862   15.837  ?   ?  0.000000 15.83657 
1 1 1  -20   28    8 o   61.947   15.561   49.669   22.067   49.669   22.067   0.0000   0.0000   61.947   15.561  ?   ?  0.000000 15.56150 
1 1 1  -20   28    9 o   34.856   14.143   8.0106   17.634   8.0106   17.634   0.0000   0.0000   34.856   14.143  ?   ?  0.000000 14.14347 
1 1 1  -20   28   10 o   51.504   9.7911   32.532   11.138   33.317   21.946   32.260   12.926   51.094   16.474   50.803   11.382 0.2902832 20.02318 
1 1 1  -20   28   11 o   25.453   9.6798   5.7227   7.8063  -1.9061   18.450   7.3862   8.6154   30.801   13.538   27.593   10.237 3.207497 16.97273 
1 1 1  -20   28   12 o   9.8329   4.9176 -12.6352   4.6261 -14.7005   16.015 -12.4472   4.8321   24.131   11.341   10.262   5.1155 13.86922 12.44120 
1 1 1  -20   28   13 o   41.635   10.400   21.719   9.8965   24.566   18.699   20.612   11.664   44.551   15.233   40.504   11.827 4.046757 19.28511 
1 1 1  -20   28   14 o   41.346   15.570   18.554   20.081   18.554   20.081   0.0000   0.0000   41.346   15.570  ?   ?  0.000000 15.56992 
1 1 1  -20   29    1 o  157.212   7.4237  288.623   26.679  282.420   40.909  293.214   35.194  153.423   11.720  157.391   9.8027 -3.968079 15.27913 
1 1 1  -20   29    2 f  117.445   7.5459  161.572   20.209  210.227   33.899  134.748   25.170  132.371   11.278  106.135   10.482 26.23575 15.39703 
1 1 1  -20   29    3 o   48.641   9.6527   28.861   10.383   8.5764   17.711   39.486   12.817   35.390   14.241   56.940   10.194 -21.54976 17.51307 
1 1 1  -20   29    4 o   43.302   10.153   23.108   9.9031   1.2228   18.065   32.511   11.841   32.083   13.749   51.452   10.397 -19.36932 17.23770 
1 1 1  -20   29    5 o   93.368   7.7337  102.741   16.405  119.527   28.066   94.030   20.218   98.601   12.712   88.418   10.159 10.18298 16.27304 
1 1 1  -20   29    6 o   42.129   11.665   22.054   11.651   0.0000   0.0000   22.054   11.651  ?   ?    42.129   11.665 0.000000 11.66521 
1 1 1  -20   29    7 o   45.262   9.9331   25.246   10.023   21.509   18.988   26.689   11.801   43.260   15.315   46.268   11.239 -3.007912 18.99687 
1 1 1  -20   29    8 o   72.942   15.027   68.446   24.291   68.446   24.291   0.0000   0.0000   72.942   15.027  ?   ?  0.000000 15.02685 
1 1 1  -20   29    9 o   49.365   15.824   31.067   20.268   31.067   20.268   0.0000   0.0000   49.365   15.824  ?   ?  0.000000 15.82352 
1 1 1  -20   29   10 o   25.338   11.800 -12.9368   16.692 -12.9368   16.692   0.0000   0.0000   25.338   11.800  ?   ?  0.000000 11.79985 
1 1 1  -20   29   11 o   72.560   8.5497   63.259   13.949   73.349   25.560   58.979   16.646   74.730   15.431   69.079   10.871 5.651321 18.87575 
1 1 1  -20   29   12 o   90.619   7.9206   97.748   16.289  147.032   29.174   75.427   19.634  108.966   11.871   78.009   11.308 30.95728 16.39503 
1 1 1  -20   29   13 f   35.681   14.195   10.642   17.393   10.642   17.393   0.0000   0.0000   35.681   14.195  ?   ?  0.000000 14.19488 
1 1 1  -20   30    1 o  168.410   7.8555  332.691   30.244  361.985   49.754  315.523   38.089  172.605   12.662  162.689   10.265 9.916000 16.30033 
1 1 1  -20   30    2 o   99.967   8.0386  117.895   18.267  126.170   33.200  114.302   21.876  100.179   14.910   97.713   9.9024 2.466492 17.89883 
1 1 1  -20   30    3 o   83.709   13.459   87.385   24.953   87.385   24.953   0.0000   0.0000   83.709   13.459  ?   ?  0.000000 13.45924 
1 1 1  -20   30    4 o   73.770   8.1702   64.671   13.586   53.784   22.335   71.064   17.116   64.524   15.328   76.740   9.9643 -12.21617 18.28199 
1 1 1  -20   30    5 o   68.897   14.448   60.584   22.089   60.584   22.089   0.0000   0.0000   68.897   14.448  ?   ?  0.000000 14.44772 
1 1 1  -20   30    6 o   52.865   9.7592   34.201   11.392   54.860   20.771   25.314   13.623   65.475   14.244   44.879   12.683 20.59594 19.07222 
1 1 1  -20   30    7 o  116.828   7.5977  160.914   20.238  154.125   33.343  164.874   25.465  111.205   13.345  117.333   9.5498 -6.127365 16.41031 
1 1 1  -20   30    8 o   54.642   9.3193   36.454   11.255   19.243   20.517   43.863   13.462   42.114   15.764   59.733   10.196 -17.61946 18.77386 
1 1 1  -20   30    9 o   67.789   15.608   60.728   23.754   60.728   23.754   0.0000   0.0000   67.789   15.608  ?   ?  0.000000 15.60845 
1 1 1  -20   30   10 o   59.917   16.892   48.640   24.196   48.640   24.196   0.0000   0.0000   59.917   16.892  ?   ?  0.000000 16.89188 
1 1 1  -20   30   11 o  105.059   14.307  141.257   33.563  141.257   33.563   0.0000   0.0000  105.059   14.307  ?   ?  0.000000 14.30700 
1 1 1  -20   31    1 o   69.328   10.577   58.576   16.278   0.0000   0.0000   58.576   16.278  ?   ?    69.328   10.577 0.000000 10.57659 
1 1 1  -20   31    2 o   87.879   8.3306   91.649   16.582  136.160   31.280   74.249   19.557  104.773   13.324   77.900   11.279 26.87376 17.45688 
1 1 1  -20   31    3 o   49.350   9.9823   29.955   10.905   25.536   19.659   31.919   13.106   45.915   15.620   50.524   11.566 -4.608822 19.43620 
1 1 1  -20   31    4 o   59.924   8.8046   43.276   11.735   22.278   19.799   54.647   14.569   43.857   15.628   67.134   9.7518 -23.27643 18.42069 
1 1 1  -20   31    5 o   31.211   10.442   11.189   8.7856 -27.4499   16.737   25.885   10.322   21.667   10.544   45.698   10.120 -24.03078 14.61454 
1 1 1  -20   31    6 o   80.189   14.743   82.904   26.104   82.904   26.104   0.0000   0.0000   80.189   14.743  ?   ?  0.000000 14.74304 
1 1 1  -20   31    7 o   75.753   14.960   74.712   25.057   74.712   25.057   0.0000   0.0000   75.753   14.960  ?   ?  0.000000 14.95956 
1 1 1  -20   31    8 o   46.132   10.066   26.521   10.345   13.902   19.772   31.278   12.140   38.702   15.217   49.902   10.916 -11.20009 18.72731 
1 1 1  -20   31    9 o   45.600   10.111   25.954   10.292   27.607   19.645   25.328   12.084   46.625   15.615   44.665   11.674 1.960361 19.49620 
1 1 1  -20   31   10 o   44.111   16.216   22.673   21.531   22.673   21.531   0.0000   0.0000   44.111   16.216  ?   ?  0.000000 16.21564 
1 1 1  -20   32    1 o   73.765   11.065   66.710   18.135   0.0000   0.0000   66.710   18.135  ?   ?    73.765   11.065 0.000000 11.06517 
1 1 1  -20   32    2 o   81.016   10.377   79.765   18.831   0.0000   0.0000   79.765   18.831  ?   ?    81.016   10.377 0.000000 10.37719 
1 1 1  -20   32    3 o  117.015   9.5798  164.300   25.473   0.0000   0.0000  164.300   25.473  ?   ?   117.015   9.5798 0.000000 9.579781 
1 1 1  -20   32    4 f   63.322   8.6822   48.370   12.272   25.796   20.706   60.592   15.236   45.904   16.014   70.603   9.6670 -24.69922 18.70552 
1 1 1  -20   32    5 o   54.381   9.4789   36.274   11.388   44.703   20.651   32.592   13.651   58.131   15.293   50.651   11.950 7.480522 19.40887 
1 1 1  -20   32    6 o   29.830   10.610   9.6346   9.1215   29.078   18.263   3.1726   10.529   47.465   14.998   26.104   10.798 21.36103 18.48076 
1 1 1  -20   32    7 o   21.438   10.216 -16.2689   13.882 -16.2689   13.882   0.0000   0.0000   21.438   10.216  ?   ?  0.000000 10.21625 
1 1 1  -20   32    8 o   34.753   10.971   14.685   9.7741   34.887   18.685   7.0752   11.468   51.494   14.950   29.490   11.591 22.00372 18.91718 
1 1 1  -20   33    1 o   54.386   11.259   37.063   13.574   26.674   24.537   41.646   16.295   47.347   17.326   57.140   12.763 -9.793060 21.51917 
1 1 1  -20   33    2 o  120.382   10.109  175.450   27.639   0.0000   0.0000  175.450   27.639  ?   ?   120.382   10.109 0.000000 10.10863 
1 1 1  -20   33    3 o   41.249   13.415   21.103   14.535   0.0000   0.0000   21.103   14.535  ?   ?    41.249   13.415 0.000000 13.41537 
1 1 1  -20   33    4 o   55.458   12.936   39.635   16.143   0.0000   0.0000   39.635   16.143  ?   ?    55.458   12.936 0.000000 12.93591 
1 1 1  -20   33    5 o   98.293   7.9435  115.074   17.747  136.257   28.979  102.363   22.449  104.383   12.349   91.141   10.964 13.24216 16.51420 
1 1 1  -20   33    6 o   38.260   11.620   18.235   11.086   57.495   19.133  -1.6078   13.603   67.073   12.912   26.509   11.639 40.56363 17.38352 
1 1 1  -20   34    1 o   45.484   11.445   26.278   11.922 -11.2974   25.712   36.570   13.456   32.848   15.063   53.845   11.264 -20.99759 18.80903 
1 1 1  -20   34    2 f   27.058   11.086   4.1057   10.961 -10.7917   21.225   9.5240   12.800   29.703   13.645   32.044   12.343 -2.341587 18.39947 
1 1 1  -20   34    3 o   14.891   7.3540 -19.5605   9.1272 -17.4152   18.916 -20.2116   10.421   25.926   12.228   16.379   8.0437 9.546722 14.63634 
1 1 1  -20   35    1 o   44.798   11.784   25.650   12.262   21.152   20.898   28.011   15.142   42.821   15.933   46.470   13.449 -3.648499 20.85000 
1 1 1  -20   35    2 o   37.389   12.291   17.061   12.185   16.378   22.940   17.330   14.382   41.166   16.326   38.254   13.346 2.912445 21.08708 
1 1 1  -19  -48    1 o   28.505   12.878   33.861   17.928   0.0000   0.0000   33.861   17.928  ?   ?    28.505   12.878 0.000000 12.87789 
1 1 1  -19  -48    2 o   23.094   11.070   15.199   16.813   0.0000   0.0000   15.199   16.813  ?   ?    23.094   11.070 0.000000 11.06975 
1 1 1  -19  -48    3 o   25.063   11.461   20.708   14.743   0.0000   0.0000   20.708   14.743  ?   ?    25.063   11.461 0.000000 11.46072 
1 1 1  -19  -48    4 o   22.120   11.307   19.353   34.531   0.0000   0.0000   19.353   34.531  ?   ?    22.120   11.307 0.000000 11.30723 
1 1 1  -19  -47    1 f   20.233   9.9441  -2.4872   16.024   0.0000   0.0000  -2.4872   16.024  ?   ?    20.233   9.9441 0.000000 9.944093 
1 1 1  -19  -47    2 o   19.902   9.7766  -2.2863   15.430   0.0000   0.0000  -2.2863   15.430  ?   ?    19.902   9.7766 0.000000 9.776637 
1 1 1  -19  -47    3 o   20.132   9.8941  -0.4476   15.863   0.0000   0.0000  -0.4476   15.863  ?   ?    20.132   9.8941 0.000000 9.894132 
1 1 1  -19  -47    4 o   17.691   8.8699 -12.7740   15.502   0.0000   0.0000 -12.7740   15.502  ?   ?    17.691   8.8699 0.000000 8.869892 
1 1 1  -19  -47    5 o   20.803   10.641  -8.2281   31.085   0.0000   0.0000  -8.2281   31.085  ?   ?    20.803   10.641 0.000000 10.64143 
1 1 1  -19  -47    6 o   20.333   10.403 -10.6178   29.825   0.0000   0.0000 -10.6178   29.825  ?   ?    20.333   10.403 0.000000 10.40275 
1 1 1  -19  -47    7 f   20.434   10.517 -13.1418   35.890   0.0000   0.0000 -13.1418   35.890  ?   ?    20.434   10.517 0.000000 10.51650 
1 1 1  -19  -46    1 o   25.361   12.099   11.581   19.577   0.0000   0.0000   11.581   19.577  ?   ?    25.361   12.099 0.000000 12.09884 
1 1 1  -19  -46    2 o   21.396   10.390  -1.1742   16.028   0.0000   0.0000  -1.1742   16.028  ?   ?    21.396   10.390 0.000000 10.39008 
1 1 1  -19  -46    3 o   22.580   11.430  -8.8088   29.351   0.0000   0.0000  -8.8088   29.351  ?   ?    22.580   11.430 0.000000 11.42965 
1 1 1  -19  -46    4 o   21.282   10.352   1.0232   16.092   0.0000   0.0000   1.0232   16.092  ?   ?    21.282   10.352 0.000000 10.35207 
1 1 1  -19  -46    5 o   26.534   12.202   21.891   17.037   0.0000   0.0000   21.891   17.037  ?   ?    26.534   12.202 0.000000 12.20232 
1 1 1  -19  -46    6 o   20.986   10.272   2.1442   16.564   0.0000   0.0000   2.1442   16.564  ?   ?    20.986   10.272 0.000000 10.27197 
1 1 1  -19  -46    7 o   24.487   12.400   36.752   34.757   0.0000   0.0000   36.752   34.757  ?   ?    24.487   12.400 0.000000 12.39965 
1 1 1  -19  -45    1 o   26.495   11.376   11.771   12.409   0.0000   0.0000   11.771   12.409  ?   ?    26.495   11.376 0.000000 11.37577 
1 1 1  -19  -45    2 o   29.920   12.220   18.679   13.266   0.0000   0.0000   18.679   13.266  ?   ?    29.920   12.220 0.000000 12.21992 
1 1 1  -19  -45    3 o   24.871   10.853   9.6781   11.668   0.0000   0.0000   9.6781   11.668  ?   ?    24.871   10.853 0.000000 10.85276 
1 1 1  -19  -45    4 o   25.409   11.371   11.220   13.613   0.0000   0.0000   11.220   13.613  ?   ?    25.409   11.371 0.000000 11.37133 
1 1 1  -19  -45    5 o   22.178   10.576   2.0325   14.933   0.0000   0.0000   2.0325   14.933  ?   ?    22.178   10.576 0.000000 10.57634 
1 1 1  -19  -45    6 o   22.077   10.667   1.6472   16.358   0.0000   0.0000   1.6472   16.358  ?   ?    22.077   10.667 0.000000 10.66687 
1 1 1  -19  -45    7 o   23.618   11.015   9.9974   14.634   0.0000   0.0000   9.9974   14.634  ?   ?    23.618   11.015 0.000000 11.01546 
1 1 1  -19  -45    8 o   20.714   10.563 -22.4031   28.620   0.0000   0.0000 -22.4031   28.620  ?   ?    20.714   10.563 0.000000 10.56307 
1 1 1  -19  -45    9 o   21.527   10.974  -9.0923   30.701   0.0000   0.0000  -9.0923   30.701  ?   ?    21.527   10.974 0.000000 10.97412 
1 1 1  -19  -44    1 o   18.803   8.9073  -4.8284   10.246   0.0000   0.0000  -4.8284   10.246  ?   ?    18.803   8.9073 0.000000 8.907338 
1 1 1  -19  -44    2 o   25.388   10.874   8.9117   11.285   0.0000   0.0000   8.9117   11.285  ?   ?    25.388   10.874 0.000000 10.87351 
1 1 1  -19  -44    3 o   14.933   7.4256 -17.2624   9.9260   0.0000   0.0000 -17.2624   9.9260  ?   ?    14.933   7.4256 0.000000 7.425581 
1 1 1  -19  -44    4 o   22.460   10.287   2.9759   11.944   0.0000   0.0000   2.9759   11.944  ?   ?    22.460   10.287 0.000000 10.28732 
1 1 1  -19  -44    5 o   19.625   9.0368   0.0000   9.3862   0.0000   0.0000   0.0000   9.3862  ?   ?    19.625   9.0368 0.000000 9.036764 
1 1 1  -19  -44    6 o   26.156   11.147   11.783   11.754   0.0000   0.0000   11.783   11.754  ?   ?    26.156   11.147 0.000000 11.14679 
1 1 1  -19  -44    7 o   25.224   11.018   10.698   12.052   0.0000   0.0000   10.698   12.052  ?   ?    25.224   11.018 0.000000 11.01803 
1 1 1  -19  -44    8 o   32.063   13.136   27.065   15.389   0.0000   0.0000   27.065   15.389  ?   ?    32.063   13.136 0.000000 13.13597 
1 1 1  -19  -44    9 o   29.750   14.690   58.028   36.356   0.0000   0.0000   58.028   36.356  ?   ?    29.750   14.690 0.000000 14.68957 
1 1 1  -19  -44   10 o   21.914   11.134 -13.3432   29.623   0.0000   0.0000 -13.3432   29.623  ?   ?    21.914   11.134 0.000000 11.13356 
1 1 1  -19  -44   11 o   22.700   11.508   2.2604   30.475   0.0000   0.0000   2.2604   30.475  ?   ?    22.700   11.508 0.000000 11.50770 
1 1 1  -19  -43    1 o   22.748   10.110   2.7089   10.568   0.0000   0.0000   2.7089   10.568  ?   ?    22.748   10.110 0.000000 10.11003 
1 1 1  -19  -43    2 o   26.942   11.389   9.7607   12.104   0.0000   0.0000   9.7607   12.104  ?   ?    26.942   11.389 0.000000 11.38926 
1 1 1  -19  -43    3 o   27.801   11.417   11.809   11.661   0.0000   0.0000   11.809   11.661  ?   ?    27.801   11.417 0.000000 11.41729 
1 1 1  -19  -43    5 o   28.497   11.976   13.929   13.258   0.0000   0.0000   13.929   13.258  ?   ?    28.497   11.976 0.000000 11.97626 
1 1 1  -19  -43    6 o   40.423   12.796   32.019   13.288   0.0000   0.0000   32.019   13.288  ?   ?    40.423   12.796 0.000000 12.79597 
1 1 1  -19  -43    7 o   38.875   12.660   30.150   12.943   0.0000   0.0000   30.150   12.943  ?   ?    38.875   12.660 0.000000 12.66050 
1 1 1  -19  -43    8 o   24.913   10.950   8.7883   12.070   0.0000   0.0000   8.7883   12.070  ?   ?    24.913   10.950 0.000000 10.95004 
1 1 1  -19  -43    9 o   21.453   9.9127   1.9742   11.434   0.0000   0.0000   1.9742   11.434  ?   ?    21.453   9.9127 0.000000 9.912709 
1 1 1  -19  -43   10 o   20.457   10.401 -37.5281   26.188   0.0000   0.0000 -37.5281   26.188  ?   ?    20.457   10.401 0.000000 10.40081 
1 1 1  -19  -43   11 o   25.955   12.961   15.262   31.618   0.0000   0.0000   15.262   31.618  ?   ?    25.955   12.961 0.000000 12.96127 
1 1 1  -19  -43   12 o   23.533   11.849   2.2183   29.212   0.0000   0.0000   2.2183   29.212  ?   ?    23.533   11.849 0.000000 11.84928 
1 1 1  -19  -42    1 o   35.201   16.577   21.052   34.521   0.0000   0.0000   21.052   34.521  ?   ?    35.201   16.577 0.000000 16.57672 
1 1 1  -19  -42    2 o   29.539   11.654   12.557   11.634   0.0000   0.0000   12.557   11.634  ?   ?    29.539   11.654 0.000000 11.65449 
1 1 1  -19  -42    3 o   26.326   11.104   7.8396   11.462   0.0000   0.0000   7.8396   11.462  ?   ?    26.326   11.104 0.000000 11.10365 
1 1 1  -19  -42    4 o   39.571   11.740   25.759   11.416   0.0000   0.0000   25.759   11.416  ?   ?    39.571   11.740 0.000000 11.73959 
1 1 1  -19  -42    5 o   20.708   9.7020  -3.7406   11.566   0.0000   0.0000  -3.7406   11.566  ?   ?    20.708   9.7020 0.000000 9.702003 
1 1 1  -19  -42    6 o   33.174   12.836   20.552   13.889   0.0000   0.0000   20.552   13.889  ?   ?    33.174   12.836 0.000000 12.83599 
1 1 1  -19  -42    7 f   19.605   9.2261  -3.8864   10.662   0.0000   0.0000  -3.8864   10.662  ?   ?    19.605   9.2261 0.000000 9.226063 
1 1 1  -19  -42    8 f   53.817   12.161   50.300   14.648   0.0000   0.0000   50.300   14.648  ?   ?    53.817   12.161 0.000000 12.16070 
1 1 1  -19  -42    9 o   36.250   12.735   26.550   13.108   0.0000   0.0000   26.550   13.108  ?   ?    36.250   12.735 0.000000 12.73469 
1 1 1  -19  -42   10 o   45.279   11.899   37.087   12.511   0.0000   0.0000   37.087   12.511  ?   ?    45.279   11.899 0.000000 11.89950 
1 1 1  -19  -42   11 o   28.569   14.174   21.048   35.376   0.0000   0.0000   21.048   35.376  ?   ?    28.569   14.174 0.000000 14.17447 
1 1 1  -19  -42   12 o   29.640   14.682   39.630   37.386   0.0000   0.0000   39.630   37.386  ?   ?    29.640   14.682 0.000000 14.68228 
1 1 1  -19  -42   13 o   28.081   13.891   31.638   33.051   0.0000   0.0000   31.638   33.051  ?   ?    28.081   13.891 0.000000 13.89125 
1 1 1  -19  -41    1 o   69.541   21.644  114.438   38.177   0.0000   0.0000  114.438   38.177  ?   ?    69.541   21.644 0.000000 21.64386 
1 1 1  -19  -41    2 o   40.404   17.719   33.927   31.446   0.0000   0.0000   33.927   31.446  ?   ?    40.404   17.719 0.000000 17.71930 
1 1 1  -19  -41    3 o   26.194   11.125   6.0658   11.641   0.0000   0.0000   6.0658   11.641  ?   ?    26.194   11.125 0.000000 11.12537 
1 1 1  -19  -41    4 o   37.635   11.742   22.060   11.229   0.0000   0.0000   22.060   11.229  ?   ?    37.635   11.742 0.000000 11.74234 
1 1 1  -19  -41    5 f   30.984   12.223   14.286   12.795   0.0000   0.0000   14.286   12.795  ?   ?    30.984   12.223 0.000000 12.22297 
1 1 1  -19  -41    6 o   37.797   12.390   23.969   12.386   0.0000   0.0000   23.969   12.386  ?   ?    37.797   12.390 0.000000 12.39014 
1 1 1  -19  -41    7 o   22.143   10.167  -0.8347   11.762   0.0000   0.0000  -0.8347   11.762  ?   ?    22.143   10.167 0.000000 10.16683 
1 1 1  -19  -41    8 o   46.680   13.703   40.455   15.621   0.0000   0.0000   40.455   15.621  ?   ?    46.680   13.703 0.000000 13.70271 
1 1 1  -19  -41    9 f   31.771   11.260   16.969   10.265   0.0000   0.0000   16.969   10.265  ?   ?    31.771   11.260 0.000000 11.25976 
1 1 1  -19  -41   10 o   16.286   7.9516 -11.6681   9.7471   0.0000   0.0000 -11.6681   9.7471  ?   ?    16.286   7.9516 0.000000 7.951583 
1 1 1  -19  -41   11 o   21.598   9.9376   0.8895   11.320   0.0000   0.0000   0.8895   11.320  ?   ?    21.598   9.9376 0.000000 9.937569 
1 1 1  -19  -41   12 o   40.987   12.978   33.780   13.668   0.0000   0.0000   33.780   13.668  ?   ?    40.987   12.978 0.000000 12.97786 
1 1 1  -19  -41   13 o   27.678   13.636   12.654   30.744   0.0000   0.0000   12.654   30.744  ?   ?    27.678   13.636 0.000000 13.63641 
1 1 1  -19  -40    1 o   40.691   13.217   24.932   14.111   0.0000   0.0000   24.932   14.111  ?   ?    40.691   13.217 0.000000 13.21688 
1 1 1  -19  -40    2 o   70.958   10.802   69.143   17.018   0.0000   0.0000   69.143   17.018  ?   ?    70.958   10.802 0.000000 10.80207 
1 1 1  -19  -40    3 f   52.548   20.153   63.669   34.023   0.0000   0.0000   63.669   34.023  ?   ?    52.548   20.153 0.000000 20.15317 
1 1 1  -19  -40    4 o   27.466   11.128   8.0831   10.898   0.0000   0.0000   8.0831   10.898  ?   ?    27.466   11.128 0.000000 11.12824 
1 1 1  -19  -40    5 o   29.942   11.840   11.490   12.033   0.0000   0.0000   11.490   12.033  ?   ?    29.942   11.840 0.000000 11.84044 
1 1 1  -19  -40    6 o   16.987   8.2436 -12.8797   10.044   0.0000   0.0000 -12.8797   10.044  ?   ?    16.987   8.2436 0.000000 8.243631 
1 1 1  -19  -40    7 o   25.409   10.443   6.7204   9.7652   0.0000   0.0000   6.7204   9.7652  ?   ?    25.409   10.443 0.000000 10.44296 
1 1 1  -19  -40    8 o   82.828   11.218  102.137   20.753   0.0000   0.0000  102.137   20.753  ?   ?    82.828   11.218 0.000000 11.21752 
1 1 1  -19  -40    9 o   27.114   11.356   8.9808   11.856   0.0000   0.0000   8.9808   11.856  ?   ?    27.114   11.356 0.000000 11.35557 
1 1 1  -19  -40   10 o   51.715   12.466   44.614   14.605   0.0000   0.0000   44.614   14.605  ?   ?    51.715   12.466 0.000000 12.46615 
1 1 1  -19  -40   11 o   26.802   11.181   9.9099   11.429   0.0000   0.0000   9.9099   11.429  ?   ?    26.802   11.181 0.000000 11.18133 
1 1 1  -19  -40   12 f   32.463   15.427   28.023   31.206   0.0000   0.0000   28.023   31.206  ?   ?    32.463   15.427 0.000000 15.42695 
1 1 1  -19  -40   13 o   49.008   12.718   44.050   14.410   0.0000   0.0000   44.050   14.410  ?   ?    49.008   12.718 0.000000 12.71767 
1 1 1  -19  -40   14 o   27.935   13.749   9.3641   31.005   0.0000   0.0000   9.3641   31.005  ?   ?    27.935   13.749 0.000000 13.74934 
1 1 1  -19  -40   15 o   21.404   10.863 -39.2975   27.678   0.0000   0.0000 -39.2975   27.678  ?   ?    21.404   10.863 0.000000 10.86293 
1 1 1  -19  -39    1 o   55.555   12.428   43.134   15.431   0.0000   0.0000   43.134   15.431  ?   ?    55.555   12.428 0.000000 12.42764 
1 1 1  -19  -39    2 o   64.951   11.480   57.460   16.468   0.0000   0.0000   57.460   16.468  ?   ?    64.951   11.480 0.000000 11.47972 
1 1 1  -19  -39    3 o   27.882   11.811   5.3615   13.063   0.0000   0.0000   5.3615   13.063  ?   ?    27.882   11.811 0.000000 11.81149 
1 1 1  -19  -39    4 f   39.717   17.488   21.336   30.916   0.0000   0.0000   21.336   30.916  ?   ?    39.717   17.488 0.000000 17.48835 
1 1 1  -19  -39    5 o   33.637   15.667   1.7335   29.439   0.0000   0.0000   1.7335   29.439  ?   ?    33.637   15.667 0.000000 15.66686 
1 1 1  -19  -39    6 o   18.989   8.8602  -5.9406   9.4833   0.0000   0.0000  -5.9406   9.4833  ?   ?    18.989   8.8602 0.000000 8.860198 
1 1 1  -19  -39    7 o   31.890   11.961   14.039   11.825   0.0000   0.0000   14.039   11.825  ?   ?    31.890   11.961 0.000000 11.96099 
1 1 1  -19  -39    8 o   42.264   11.716   26.884   11.746   0.0000   0.0000   26.884   11.746  ?   ?    42.264   11.716 0.000000 11.71646 
1 1 1  -19  -39    9 o   41.833   12.405   27.684   12.748   0.0000   0.0000   27.684   12.748  ?   ?    41.833   12.405 0.000000 12.40450 
1 1 1  -19  -39   10 o   19.384   8.8669  -2.3504   8.8339   0.0000   0.0000  -2.3504   8.8339  ?   ?    19.384   8.8669 0.000000 8.866854 
1 1 1  -19  -39   11 o   29.004   14.063  -3.8010   29.062   0.0000   0.0000  -3.8010   29.062  ?   ?    29.004   14.063 0.000000 14.06285 
1 1 1  -19  -39   12 o   60.887   11.810   58.788   15.890   0.0000   0.0000   58.788   15.890  ?   ?    60.887   11.810 0.000000 11.81038 
1 1 1  -19  -39   13 o   59.236   10.788   54.278   14.110   0.0000   0.0000   54.278   14.110  ?   ?    59.236   10.788 0.000000 10.78790 
1 1 1  -19  -39   14 o   22.964   10.056   4.5423   10.095   0.0000   0.0000   4.5423   10.095  ?   ?    22.964   10.056 0.000000 10.05600 
1 1 1  -19  -39   15 o   31.488   15.155   27.777   32.252   0.0000   0.0000   27.777   32.252  ?   ?    31.488   15.155 0.000000 15.15504 
1 1 1  -19  -39   16 o   41.333   18.676   90.415   37.724   0.0000   0.0000   90.415   37.724  ?   ?    41.333   18.676 0.000000 18.67617 
1 1 1  -19  -38    1 o   64.697   11.775   55.571   16.821   0.0000   0.0000   55.571   16.821  ?   ?    64.697   11.775 0.000000 11.77520 
1 1 1  -19  -38    2 o   41.747   13.431   24.253   14.593   0.0000   0.0000   24.253   14.593  ?   ?    41.747   13.431 0.000000 13.43114 
1 1 1  -19  -38    3 o   23.282   10.660  -5.2021   12.811   0.0000   0.0000  -5.2021   12.811  ?   ?    23.282   10.660 0.000000 10.66017 
1 1 1  -19  -38    4 o   82.085   9.1545   85.569   16.934   0.0000   0.0000   85.569   16.934  ?   ?    82.085   9.1545 0.000000 9.154496 
1 1 1  -19  -38    5 o   54.047   19.895   55.216   32.430   0.0000   0.0000   55.216   32.430  ?   ?    54.047   19.895 0.000000 19.89548 
1 1 1  -19  -38    6 o   24.097   11.951 -41.6673   25.060   0.0000   0.0000 -41.6673   25.060  ?   ?    24.097   11.951 0.000000 11.95123 
1 1 1  -19  -38    7 o   36.721   12.272   19.258   12.133   0.0000   0.0000   19.258   12.133  ?   ?    36.721   12.272 0.000000 12.27151 
1 1 1  -19  -38    8 f   44.054   12.029   28.373   12.487   0.0000   0.0000   28.373   12.487  ?   ?    44.054   12.029 0.000000 12.02887 
1 1 1  -19  -38    9 o   37.969   12.457   21.724   12.520   0.0000   0.0000   21.724   12.520  ?   ?    37.969   12.457 0.000000 12.45710 
1 1 1  -19  -38   11 o   45.157   13.491   33.674   15.034   0.0000   0.0000   33.674   15.034  ?   ?    45.157   13.491 0.000000 13.49098 
1 1 1  -19  -38   12 o   74.534   10.071   78.645   16.768   0.0000   0.0000   78.645   16.768  ?   ?    74.534   10.071 0.000000 10.07085 
1 1 1  -19  -38   13 o   32.304   11.381   16.335   10.476   0.0000   0.0000   16.335   10.476  ?   ?    32.304   11.381 0.000000 11.38146 
1 1 1  -19  -38   14 o   58.328   11.099   52.384   14.299   0.0000   0.0000   52.384   14.299  ?   ?    58.328   11.099 0.000000 11.09945 
1 1 1  -19  -38   15 o   19.777   9.3157  -4.5254   10.915   0.0000   0.0000  -4.5254   10.915  ?   ?    19.777   9.3157 0.000000 9.315671 
1 1 1  -19  -38   16 o   31.520   15.108   23.447   31.309   0.0000   0.0000   23.447   31.309  ?   ?    31.520   15.108 0.000000 15.10778 
1 1 1  -19  -38   17 o   33.354   15.851   38.589   32.950   0.0000   0.0000   38.589   32.950  ?   ?    33.354   15.851 0.000000 15.85068 
1 1 1  -19  -37    1 o   55.857   12.878   41.564   16.152   0.0000   0.0000   41.564   16.152  ?   ?    55.857   12.878 0.000000 12.87755 
1 1 1  -19  -37    2 f   90.161   9.5841  101.006   19.506   0.0000   0.0000  101.006   19.506  ?   ?    90.161   9.5841 0.000000 9.584094 
1 1 1  -19  -37    3 o   99.072   8.5989  120.527   19.336   0.0000   0.0000  120.527   19.336  ?   ?    99.072   8.5989 0.000000 8.598934 
1 1 1  -19  -37    4 o   43.152   12.336   25.242   12.814   0.0000   0.0000   25.242   12.814  ?   ?    43.152   12.336 0.000000 12.33561 
1 1 1  -19  -37    5 o   57.852   11.183   44.258   14.295   0.0000   0.0000   44.258   14.295  ?   ?    57.852   11.183 0.000000 11.18299 
1 1 1  -19  -37    6 o   54.649   20.117   53.403   33.156   0.0000   0.0000   53.403   33.156  ?   ?    54.649   20.117 0.000000 20.11702 
1 1 1  -19  -37    7 o   40.210   17.374   18.388   29.302   0.0000   0.0000   18.388   29.302  ?   ?    40.210   17.374 0.000000 17.37435 
1 1 1  -19  -37    8 o   51.856   12.643   38.387   14.892   0.0000   0.0000   38.387   14.892  ?   ?    51.856   12.643 0.000000 12.64299 
1 1 1  -19  -37    9 o   26.174   12.816 -30.0557   25.850   0.0000   0.0000 -30.0557   25.850  ?   ?    26.174   12.816 0.000000 12.81576 
1 1 1  -19  -37   10 o   42.177   12.017   25.921   12.180   0.0000   0.0000   25.921   12.180  ?   ?    42.177   12.017 0.000000 12.01678 
1 1 1  -19  -37   11 o   21.193   9.7258  -3.6865   10.745   0.0000   0.0000  -3.6865   10.745  ?   ?    21.193   9.7258 0.000000 9.725780 
1 1 1  -19  -37   12 o   52.539   20.289   69.059   34.650   0.0000   0.0000   69.059   34.650  ?   ?    52.539   20.289 0.000000 20.28885 
1 1 1  -19  -37   13 o   21.831   9.9609  -1.9662   11.056   0.0000   0.0000  -1.9662   11.056  ?   ?    21.831   9.9609 0.000000 9.960891 
1 1 1  -19  -37   14 o   42.587   11.617   28.225   11.654   0.0000   0.0000   28.225   11.654  ?   ?    42.587   11.617 0.000000 11.61736 
1 1 1  -19  -37   15 o   22.373   10.140   0.2233   11.222   0.0000   0.0000   0.2233   11.222  ?   ?    22.373   10.140 0.000000 10.14009 
1 1 1  -19  -37   16 o   29.173   11.757   13.069   12.091   0.0000   0.0000   13.069   12.091  ?   ?    29.173   11.757 0.000000 11.75684 
1 1 1  -19  -37   17 o   34.733   16.295   36.445   32.812   0.0000   0.0000   36.445   32.812  ?   ?    34.733   16.295 0.000000 16.29488 
1 1 1  -19  -37   18 o   29.178   14.231   10.368   30.982   0.0000   0.0000   10.368   30.982  ?   ?    29.178   14.231 0.000000 14.23098 
1 1 1  -19  -36    1 o   46.496   14.618   28.378   17.370   0.0000   0.0000   28.378   17.370  ?   ?    46.496   14.618 0.000000 14.61823 
1 1 1  -19  -36    2 o  134.587   7.9573  216.680   24.441   0.0000   0.0000  216.680   24.441  ?   ?   134.587   7.9573 0.000000 7.957284 
1 1 1  -19  -36    3 o   44.197   11.763   25.377   12.127   0.0000   0.0000   25.377   12.127  ?   ?    44.197   11.763 0.000000 11.76283 
1 1 1  -19  -36    4 o   28.843   11.502   6.7923   11.447   0.0000   0.0000   6.7923   11.447  ?   ?    28.843   11.502 0.000000 11.50209 
1 1 1  -19  -36    5 o   28.379   11.419   6.3353   11.388   0.0000   0.0000   6.3353   11.388  ?   ?    28.379   11.419 0.000000 11.41935 
1 1 1  -19  -36    6 o   63.124   10.407   50.967   14.535   0.0000   0.0000   50.967   14.535  ?   ?    63.124   10.407 0.000000 10.40682 
1 1 1  -19  -36    7 o   69.390   20.945   83.265   36.100   0.0000   0.0000   83.265   36.100  ?   ?    69.390   20.945 0.000000 20.94526 
1 1 1  -19  -36    8 o   58.665   20.532   61.741   34.056   0.0000   0.0000   61.741   34.056  ?   ?    58.665   20.532 0.000000 20.53235 
1 1 1  -19  -36    9 o   39.415   13.078   21.653   13.785   0.0000   0.0000   21.653   13.785  ?   ?    39.415   13.078 0.000000 13.07791 
1 1 1  -19  -36   10 o   25.676   10.689   4.5161   10.411   0.0000   0.0000   4.5161   10.411  ?   ?    25.676   10.689 0.000000 10.68888 
1 1 1  -19  -36   11 o   73.375   9.8459   70.914   16.144   0.0000   0.0000   70.914   16.144  ?   ?    73.375   9.8459 0.000000 9.845900 
1 1 1  -19  -36   12 o   21.603   9.8217  -2.8564   10.629   0.0000   0.0000  -2.8564   10.629  ?   ?    21.603   9.8217 0.000000 9.821698 
1 1 1  -19  -36   13 o   51.281   12.941   40.041   15.211   0.0000   0.0000   40.041   15.211  ?   ?    51.281   12.941 0.000000 12.94106 
1 1 1  -19  -36   14 o   19.295   8.9570  -4.7939   9.4990   0.0000   0.0000  -4.7939   9.4990  ?   ?    19.295   8.9570 0.000000 8.957032 
1 1 1  -19  -36   15 o   24.380   10.676   3.1422   11.378   0.0000   0.0000   3.1422   11.378  ?   ?    24.380   10.676 0.000000 10.67599 
1 1 1  -19  -36   16 o   29.279   11.770   11.881   12.085   0.0000   0.0000   11.881   12.085  ?   ?    29.279   11.770 0.000000 11.76980 
1 1 1  -19  -36   17 o   50.010   12.374   41.161   14.108   0.0000   0.0000   41.161   14.108  ?   ?    50.010   12.374 0.000000 12.37387 
1 1 1  -19  -36   18 o   24.180   12.076 -27.2026   27.460   0.0000   0.0000 -27.2026   27.460  ?   ?    24.180   12.076 0.000000 12.07561 
1 1 1  -19  -36   19 o   31.069   14.964   18.594   31.589   0.0000   0.0000   18.594   31.589  ?   ?    31.069   14.964 0.000000 14.96449 
1 1 1  -19  -35    1 o   37.658   13.930   15.203   15.930   0.0000   0.0000   15.203   15.930  ?   ?    37.658   13.930 0.000000 13.92966 
1 1 1  -19  -35    2 o  113.854   10.322  157.677   26.649   0.0000   0.0000  157.677   26.649  ?   ?   113.854   10.322 0.000000 10.32232 
1 1 1  -19  -35    3 o  101.735   8.3702  123.875   19.349   0.0000   0.0000  123.875   19.349  ?   ?   101.735   8.3702 0.000000 8.370223 
1 1 1  -19  -35    4 o  113.794   8.2024  154.967   21.254   0.0000   0.0000  154.967   21.254  ?   ?   113.794   8.2024 0.000000 8.202425 
1 1 1  -19  -35    5 o   60.181   10.030   45.111   13.351   0.0000   0.0000   45.111   13.351  ?   ?    60.181   10.030 0.000000 10.02988 
1 1 1  -19  -35    6 o   26.394   11.040   3.1235   11.185   0.0000   0.0000   3.1235   11.185  ?   ?    26.394   11.040 0.000000 11.04008 
1 1 1  -19  -35    7 o   48.237   19.104   30.511   31.369   0.0000   0.0000   30.511   31.369  ?   ?    48.237   19.104 0.000000 19.10384 
1 1 1  -19  -35    9 f   71.554   21.017   87.735   36.739   0.0000   0.0000   87.735   36.739  ?   ?    71.554   21.017 0.000000 21.01711 
1 1 1  -19  -35   10 o   69.196   21.003   85.319   36.230   0.0000   0.0000   85.319   36.230  ?   ?    69.196   21.003 0.000000 21.00339 
1 1 1  -19  -35   11 o   32.004   12.008   12.200   11.920   0.0000   0.0000   12.200   11.920  ?   ?    32.004   12.008 0.000000 12.00799 
1 1 1  -19  -35   12 o   78.962   9.5008   80.559   16.853   0.0000   0.0000   80.559   16.853  ?   ?    78.962   9.5008 0.000000 9.500800 
1 1 1  -19  -35   13 o   55.944   12.319   44.738   15.371   0.0000   0.0000   44.738   15.371  ?   ?    55.944   12.319 0.000000 12.31879 
1 1 1  -19  -35   14 o   45.060   13.065   30.871   14.278   0.0000   0.0000   30.871   14.278  ?   ?    45.060   13.065 0.000000 13.06460 
1 1 1  -19  -35   15 o   31.269   11.993   13.037   12.049   0.0000   0.0000   13.037   12.049  ?   ?    31.269   11.993 0.000000 11.99273 
1 1 1  -19  -35   16 o   19.370   8.9630  -4.1992   9.3978   0.0000   0.0000  -4.1992   9.3978  ?   ?    19.370   8.9630 0.000000 8.962956 
1 1 1  -19  -35   17 o   71.842   10.269   73.487   16.433   0.0000   0.0000   73.487   16.433  ?   ?    71.842   10.269 0.000000 10.26942 
1 1 1  -19  -35   18 o   60.626   10.594   54.237   14.188   0.0000   0.0000   54.237   14.188  ?   ?    60.626   10.594 0.000000 10.59387 
1 1 1  -19  -35   19 o   38.212   17.380   45.217   33.328   0.0000   0.0000   45.217   33.328  ?   ?    38.212   17.380 0.000000 17.38013 
1 1 1  -19  -35   20 o   27.019   13.296  -7.2183   28.946   0.0000   0.0000  -7.2183   28.946  ?   ?    27.019   13.296 0.000000 13.29601 
1 1 1  -19  -34    1 o   66.980   16.558   58.910   25.278   0.0000   0.0000   58.910   25.278  ?   ?    66.980   16.558 0.000000 16.55791 
1 1 1  -19  -34    2 o   87.899   11.226   94.412   22.106   0.0000   0.0000   94.412   22.106  ?   ?    87.899   11.226 0.000000 11.22635 
1 1 1  -19  -34    4 o   28.574   11.672   4.7304   12.104   0.0000   0.0000   4.7304   12.104  ?   ?    28.574   11.672 0.000000 11.67153 
1 1 1  -19  -34    5 o  105.150   7.9182  131.441   18.947   0.0000   0.0000  131.441   18.947  ?   ?   105.150   7.9182 0.000000 7.918166 
1 1 1  -19  -34    6 o   71.293   20.327   74.336   34.838   0.0000   0.0000   74.336   34.838  ?   ?    71.293   20.327 0.000000 20.32673 
1 1 1  -19  -34    7 o   27.089   11.726   0.3729   13.397   0.0000   0.0000   0.3729   13.397  ?   ?    27.089   11.726 0.000000 11.72638 
1 1 1  -19  -34    8 o   57.187   11.626   42.063   14.721   0.0000   0.0000   42.063   14.721  ?   ?    57.187   11.626 0.000000 11.62559 
1 1 1  -19  -34    9 o   67.797   20.739   73.217   35.233   0.0000   0.0000   73.217   35.233  ?   ?    67.797   20.739 0.000000 20.73906 
1 1 1  -19  -34   10 o   60.973   20.470   61.046   33.759   0.0000   0.0000   61.046   33.759  ?   ?    60.973   20.470 0.000000 20.47041 
1 1 1  -19  -34   11 f   19.778   9.2518  -8.2592   10.448   0.0000   0.0000  -8.2592   10.448  ?   ?    19.778   9.2518 0.000000 9.251824 
1 1 1  -19  -34   12 o   41.096   12.254   23.166   12.412   0.0000   0.0000   23.166   12.412  ?   ?    41.096   12.254 0.000000 12.25357 
1 1 1  -19  -34   13 o   26.379   10.302   6.8327   9.0108   0.0000   0.0000   6.8327   9.0108  ?   ?    26.379   10.302 0.000000 10.30172 
1 1 1  -19  -34   14 o   25.993   11.079   3.6502   11.615   0.0000   0.0000   3.6502   11.615  ?   ?    25.993   11.079 0.000000 11.07909 
1 1 1  -19  -34   15 o   56.650   12.489   46.404   15.782   0.0000   0.0000   46.404   15.782  ?   ?    56.650   12.489 0.000000 12.48887 
1 1 1  -19  -34   16 o   41.921   11.600   25.600   11.526   0.0000   0.0000   25.600   11.526  ?   ?    41.921   11.600 0.000000 11.60037 
1 1 1  -19  -34   17 o   34.194   12.409   17.361   12.549   0.0000   0.0000   17.361   12.549  ?   ?    34.194   12.409 0.000000 12.40919 
1 1 1  -19  -34   18 f   33.102   12.259   16.691   12.346   0.0000   0.0000   16.691   12.346  ?   ?    33.102   12.259 0.000000 12.25948 
1 1 1  -19  -34   19 o   16.270   7.8887 -11.2726   9.1463   0.0000   0.0000 -11.2726   9.1463  ?   ?    16.270   7.8887 0.000000 7.888682 
1 1 1  -19  -34   20 o   26.363   12.994 -16.0698   28.028   0.0000   0.0000 -16.0698   28.028  ?   ?    26.363   12.994 0.000000 12.99439 
1 1 1  -19  -34   21 o   23.460   11.773 -34.0523   27.611   0.0000   0.0000 -34.0523   27.611  ?   ?    23.460   11.773 0.000000 11.77300 
1 1 1  -19  -33    1 o  187.848   7.8814  413.662   33.864   0.0000   0.0000  413.662   33.864  ?   ?   187.848   7.8814 0.000000 7.881395 
1 1 1  -19  -33    2 o   49.242   12.306   30.363   13.852   0.0000   0.0000   30.363   13.852  ?   ?    49.242   12.306 0.000000 12.30625 
1 1 1  -19  -33    3 o   19.307   9.4310 -24.6597   13.758   0.0000   0.0000 -24.6597   13.758  ?   ?    19.307   9.4310 0.000000 9.430998 
1 1 1  -19  -33    4 o  119.980   9.6182  171.878   26.233   0.0000   0.0000  171.878   26.233  ?   ?   119.980   9.6182 0.000000 9.618249 
1 1 1  -19  -33    5 o   46.943   16.778   26.118   22.837   0.0000   0.0000   26.118   22.837  ?   ?    46.943   16.778 0.000000 16.77783 
1 1 1  -19  -33    6 o   55.202   14.372   39.582   18.363   0.0000   0.0000   39.582   18.363  ?   ?    55.202   14.372 0.000000 14.37207 
1 1 1  -19  -33    7 o   90.340   9.5375   98.669   19.454   0.0000   0.0000   98.669   19.454  ?   ?    90.340   9.5375 0.000000 9.537540 
1 1 1  -19  -33    8 o   22.041   10.327 -11.5199   13.103   0.0000   0.0000 -11.5199   13.103  ?   ?    22.041   10.327 0.000000 10.32669 
1 1 1  -19  -33    9 o   23.816   9.9845   1.9721   9.1801   0.0000   0.0000   1.9721   9.1801  ?   ?    23.816   9.9845 0.000000 9.984505 
1 1 1  -19  -33   10 o   67.446   10.338   56.924   15.475   0.0000   0.0000   56.924   15.475  ?   ?    67.446   10.338 0.000000 10.33787 
1 1 1  -19  -33   11 o   97.123   18.783  139.271   40.308   0.0000   0.0000  139.271   40.308  ?   ?    97.123   18.783 0.000000 18.78337 
1 1 1  -19  -33   12 o   30.760   11.239   10.738   10.318   0.0000   0.0000   10.738   10.318  ?   ?    30.760   11.239 0.000000 11.23887 
1 1 1  -19  -33   13 o   69.973   9.9786   62.520   15.554   0.0000   0.0000   62.520   15.554  ?   ?    69.973   9.9786 0.000000 9.978559 
1 1 1  -19  -33   14 o   72.256   9.7569   66.973   15.749   0.0000   0.0000   66.973   15.749  ?   ?    72.256   9.7569 0.000000 9.756905 
1 1 1  -19  -33   15 o   63.392   11.758   55.037   16.459   0.0000   0.0000   55.037   16.459  ?   ?    63.392   11.758 0.000000 11.75839 
1 1 1  -19  -33   16 o   22.072   9.5998   0.8199   9.0655   0.0000   0.0000   0.8199   9.0655  ?   ?    22.072   9.5998 0.000000 9.599768 
1 1 1  -19  -33   17 o   24.243   10.452   2.6439   10.558   0.0000   0.0000   2.6439   10.558  ?   ?    24.243   10.452 0.000000 10.45165 
1 1 1  -19  -33   18 o   31.181   11.913   13.010   11.858   0.0000   0.0000   13.010   11.858  ?   ?    31.181   11.913 0.000000 11.91273 
1 1 1  -19  -33   19 o   24.005   10.624   1.9063   11.548   0.0000   0.0000   1.9063   11.548  ?   ?    24.005   10.624 0.000000 10.62383 
1 1 1  -19  -33   20 o   23.479   10.421   2.0345   11.190   0.0000   0.0000   2.0345   11.190  ?   ?    23.479   10.421 0.000000 10.42097 
1 1 1  -19  -33   21 o   31.042   14.903   7.0412   30.747   0.0000   0.0000   7.0412   30.747  ?   ?    31.042   14.903 0.000000 14.90334 
1 1 1  -19  -33   22 o   30.624   14.759   9.3116   30.838   0.0000   0.0000   9.3116   30.838  ?   ?    30.624   14.759 0.000000 14.75924 
1 1 1  -19  -32    1 o   69.776   8.6083   57.806   13.478   0.0000   0.0000   57.806   13.478  ?   ?    69.776   8.6083 0.000000 8.608269 
1 1 1  -19  -32    2 o   60.413   8.7688   43.631   11.790   0.0000   0.0000   43.631   11.790  ?   ?    60.413   8.7688 0.000000 8.768783 
1 1 1  -19  -32    3 o  100.276   8.4066  118.630   19.147   0.0000   0.0000  118.630   19.147  ?   ?   100.276   8.4066 0.000000 8.406617 
1 1 1  -19  -32    5 o   65.261   11.847   52.589   17.071   0.0000   0.0000   52.589   17.071  ?   ?    65.261   11.847 0.000000 11.84665 
1 1 1  -19  -32    6 o   30.637   12.092   7.1127   12.529   0.0000   0.0000   7.1127   12.529  ?   ?    30.637   12.092 0.000000 12.09245 
1 1 1  -19  -32    7 o   52.888   12.202   35.225   14.493   0.0000   0.0000   35.225   14.493  ?   ?    52.888   12.202 0.000000 12.20218 
1 1 1  -19  -32    8 o   71.214   11.044   62.497   17.446   0.0000   0.0000   62.497   17.446  ?   ?    71.214   11.044 0.000000 11.04385 
1 1 1  -19  -32    9 o   20.859   9.6744  -8.4687   11.044   0.0000   0.0000  -8.4687   11.044  ?   ?    20.859   9.6744 0.000000 9.674351 
1 1 1  -19  -32   10 o   39.726   12.614   19.727   12.905   0.0000   0.0000   19.727   12.905  ?   ?    39.726   12.614 0.000000 12.61436 
1 1 1  -19  -32   11 o   55.926   11.582   39.997   14.359   0.0000   0.0000   39.997   14.359  ?   ?    55.926   11.582 0.000000 11.58164 
1 1 1  -19  -32   12 o   48.615   19.243   30.023   31.813   0.0000   0.0000   30.023   31.813  ?   ?    48.615   19.243 0.000000 19.24347 
1 1 1  -19  -32   13 o  115.285   8.2955  161.613   21.777   0.0000   0.0000  161.613   21.777  ?   ?   115.285   8.2955 0.000000 8.295485 
1 1 1  -19  -32   14 o   29.637   11.668   8.3485   11.638   0.0000   0.0000   8.3485   11.638  ?   ?    29.637   11.668 0.000000 11.66757 
1 1 1  -19  -32   15 o   46.358   11.302   28.874   11.901   0.0000   0.0000   28.874   11.901  ?   ?    46.358   11.302 0.000000 11.30203 
1 1 1  -19  -32   16 o   35.881   11.962   17.374   11.531   0.0000   0.0000   17.374   11.531  ?   ?    35.881   11.962 0.000000 11.96234 
1 1 1  -19  -32   17 o   25.375   10.335   5.3230   9.4574   0.0000   0.0000   5.3230   9.4574  ?   ?    25.375   10.335 0.000000 10.33513 
1 1 1  -19  -32   18 o   73.425   9.5812   71.144   15.743   0.0000   0.0000   71.144   15.743  ?   ?    73.425   9.5812 0.000000 9.581160 
1 1 1  -19  -32   19 o   21.901   9.8827  -1.5785   10.523   0.0000   0.0000  -1.5785   10.523  ?   ?    21.901   9.8827 0.000000 9.882745 
1 1 1  -19  -32   20 o   25.940   11.109   5.2047   11.779   0.0000   0.0000   5.2047   11.779  ?   ?    25.940   11.109 0.000000 11.10931 
1 1 1  -19  -32   21 o   31.411   12.088   14.630   12.268   0.0000   0.0000   14.630   12.268  ?   ?    31.411   12.088 0.000000 12.08758 
1 1 1  -19  -32   22 o   42.604   18.565   55.525   34.040   0.0000   0.0000   55.525   34.040  ?   ?    42.604   18.565 0.000000 18.56485 
1 1 1  -19  -32   23 f   51.050   20.594   93.553   37.139   0.0000   0.0000   93.553   37.139  ?   ?    51.050   20.594 0.000000 20.59375 
1 1 1  -19  -31    1 f   71.102   15.584   63.584   24.699   0.0000   0.0000   63.584   24.699  ?   ?    71.102   15.584 0.000000 15.58428 
1 1 1  -19  -31    2 o   23.448   9.4997   2.8663   7.9408   0.0000   0.0000   2.8663   7.9408  ?   ?    23.448   9.4997 0.000000 9.499675 
1 1 1  -19  -31    3 o  142.102   12.708  243.394   40.960   0.0000   0.0000  243.394   40.960  ?   ?   142.102   12.708 0.000000 12.70769 
1 1 1  -19  -31    4 o   70.247   9.9234   59.217   15.536   0.0000   0.0000   59.217   15.536  ?   ?    70.247   9.9234 0.000000 9.923414 
1 1 1  -19  -31    5 o   43.961   12.580   23.851   13.320   0.0000   0.0000   23.851   13.320  ?   ?    43.961   12.580 0.000000 12.58031 
1 1 1  -19  -31    6 o  174.618   10.230  362.652   40.773   0.0000   0.0000  362.652   40.773  ?   ?   174.618   10.230 0.000000 10.23040 
1 1 1  -19  -31    7 o   96.435   8.5958  110.121   18.804   0.0000   0.0000  110.121   18.804  ?   ?    96.435   8.5958 0.000000 8.595798 
1 1 1  -19  -31    8 o   35.407   12.611   13.585   12.891   0.0000   0.0000   13.585   12.891  ?   ?    35.407   12.611 0.000000 12.61082 
1 1 1  -19  -31    9 o  100.049   9.0587  119.471   20.552   0.0000   0.0000  119.471   20.552  ?   ?   100.049   9.0587 0.000000 9.058685 
1 1 1  -19  -31   10 o   47.731   13.076   29.091   14.727   0.0000   0.0000   29.091   14.727  ?   ?    47.731   13.076 0.000000 13.07561 
1 1 1  -19  -31   11 o   86.875   9.0178   90.919   17.699   0.0000   0.0000   90.919   17.699  ?   ?    86.875   9.0178 0.000000 9.017848 
1 1 1  -19  -31   12 o   63.195   10.105   49.452   14.147   0.0000   0.0000   49.452   14.147  ?   ?    63.195   10.105 0.000000 10.10527 
1 1 1  -19  -31   13 o   55.924   20.225   45.588   33.297   0.0000   0.0000   45.588   33.297  ?   ?    55.924   20.225 0.000000 20.22489 
1 1 1  -19  -31   14 o   90.750   8.4835  100.338   17.444   0.0000   0.0000  100.338   17.444  ?   ?    90.750   8.4835 0.000000 8.483479 
1 1 1  -19  -31   15 o   40.019   11.810   21.220   11.578   0.0000   0.0000   21.220   11.578  ?   ?    40.019   11.810 0.000000 11.81001 
1 1 1  -19  -31   16 o   33.796   11.773   14.367   11.189   0.0000   0.0000   14.367   11.189  ?   ?    33.796   11.773 0.000000 11.77310 
1 1 1  -19  -31   17 o   29.417   11.128   9.6879   10.283   0.0000   0.0000   9.6879   10.283  ?   ?    29.417   11.128 0.000000 11.12775 
1 1 1  -19  -31   18 o   81.506   9.7537   86.352   17.863   0.0000   0.0000   86.352   17.863  ?   ?    81.506   9.7537 0.000000 9.753712 
1 1 1  -19  -31   19 o   58.875   10.225   46.622   13.300   0.0000   0.0000   46.622   13.300  ?   ?    58.875   10.225 0.000000 10.22506 
1 1 1  -19  -31   20 o   71.494   9.1478   67.422   14.650   0.0000   0.0000   67.422   14.650  ?   ?    71.494   9.1478 0.000000 9.147761 
1 1 1  -19  -31   21 o   63.122   10.416   55.773   14.546   0.0000   0.0000   55.773   14.546  ?   ?    63.122   10.416 0.000000 10.41558 
1 1 1  -19  -31   22 o   34.789   11.700   18.701   11.028   0.0000   0.0000   18.701   11.028  ?   ?    34.789   11.700 0.000000 11.69993 
1 1 1  -19  -31   23 o   38.520   17.440   38.583   33.089   0.0000   0.0000   38.583   33.089  ?   ?    38.520   17.440 0.000000 17.43996 
1 1 1  -19  -31   24 o   39.273   17.747   47.094   34.073   0.0000   0.0000   47.094   34.073  ?   ?    39.273   17.747 0.000000 17.74704 
1 1 1  -19  -30    1 o   96.741   12.457  112.609   26.986   0.0000   0.0000  112.609   26.986  ?   ?    96.741   12.457 0.000000 12.45688 
1 1 1  -19  -30    2 o  148.190   12.453  262.375   41.915   0.0000   0.0000  262.375   41.915  ?   ?   148.190   12.453 0.000000 12.45337 
1 1 1  -19  -30    3 o   59.987   8.9375   42.898   11.916   0.0000   0.0000   42.898   11.916  ?   ?    59.987   8.9375 0.000000 8.937473 
1 1 1  -19  -30    4 o  104.477   7.2908  127.394   17.352   0.0000   0.0000  127.394   17.352  ?   ?   104.477   7.2908 0.000000 7.290779 
1 1 1  -19  -30    5 o   47.977   10.416   28.134   11.127   0.0000   0.0000   28.134   11.127  ?   ?    47.977   10.416 0.000000 10.41579 
1 1 1  -19  -30    6 o   27.438   11.083   4.3092   10.773   0.0000   0.0000   4.3092   10.773  ?   ?    27.438   11.083 0.000000 11.08328 
1 1 1  -19  -30    7 o   75.546   11.104   69.132   18.657   0.0000   0.0000   69.132   18.657  ?   ?    75.546   11.104 0.000000 11.10377 
1 1 1  -19  -30    8 o   54.072   12.194   36.403   14.753   0.0000   0.0000   36.403   14.753  ?   ?    54.072   12.194 0.000000 12.19380 
1 1 1  -19  -30    9 o  140.484   7.8932  231.770   25.318   0.0000   0.0000  231.770   25.318  ?   ?   140.484   7.8932 0.000000 7.893219 
1 1 1  -19  -30   10 o   71.082   11.018   61.784   17.373   0.0000   0.0000   61.784   17.373  ?   ?    71.082   11.018 0.000000 11.01796 
1 1 1  -19  -30   11 o   52.242   13.183   34.826   15.785   0.0000   0.0000   34.826   15.785  ?   ?    52.242   13.183 0.000000 13.18281 
1 1 1  -19  -30   12 o   45.305   13.568   26.137   15.192   0.0000   0.0000   26.137   15.192  ?   ?    45.305   13.568 0.000000 13.56780 
1 1 1  -19  -30   13 o   22.357   10.554 -14.0068   14.152   0.0000   0.0000 -14.0068   14.152  ?   ?    22.357   10.554 0.000000 10.55425 
1 1 1  -19  -30   14 o   61.815   20.494   57.196   33.855   0.0000   0.0000   57.196   33.855  ?   ?    61.815   20.494 0.000000 20.49413 
1 1 1  -19  -30   15 o  140.100   7.8997  235.932   25.269   0.0000   0.0000  235.932   25.269  ?   ?   140.100   7.8997 0.000000 7.899678 
1 1 1  -19  -30   16 o   26.404   10.701   5.0536   10.080   0.0000   0.0000   5.0536   10.080  ?   ?    26.404   10.701 0.000000 10.70073 
1 1 1  -19  -30   17 o   52.199   10.614   35.562   12.268   0.0000   0.0000   35.562   12.268  ?   ?    52.199   10.614 0.000000 10.61366 
1 1 1  -19  -30   18 o   34.085   12.521   14.528   12.833   0.0000   0.0000   14.528   12.833  ?   ?    34.085   12.521 0.000000 12.52054 
1 1 1  -19  -30   19 o   76.322   10.722   77.359   18.244   0.0000   0.0000   77.359   18.244  ?   ?    76.322   10.722 0.000000 10.72241 
1 1 1  -19  -30   20 o   55.776   11.242   43.052   13.878   0.0000   0.0000   43.052   13.878  ?   ?    55.776   11.242 0.000000 11.24241 
1 1 1  -19  -30   21 o   37.043   12.322   20.244   12.236   0.0000   0.0000   20.244   12.236  ?   ?    37.043   12.322 0.000000 12.32202 
1 1 1  -19  -30   22 o   29.195   11.991   9.8041   12.864   0.0000   0.0000   9.8041   12.864  ?   ?    29.195   11.991 0.000000 11.99094 
1 1 1  -19  -30   23 o   40.774   12.540   26.772   12.859   0.0000   0.0000   26.772   12.859  ?   ?    40.774   12.540 0.000000 12.53965 
1 1 1  -19  -30   25 o   35.840   16.702   30.876   33.528   0.0000   0.0000   30.876   33.528  ?   ?    35.840   16.702 0.000000 16.70172 
1 1 1  -19  -29    1 o   95.897   13.260  110.933   28.371   0.0000   0.0000  110.933   28.371  ?   ?    95.897   13.260 0.000000 13.26003 
1 1 1  -19  -29    2 o  105.979   13.026  135.051   30.983   0.0000   0.0000  135.051   30.983  ?   ?   105.979   13.026 0.000000 13.02648 
1 1 1  -19  -29    3 o  177.934   12.415  376.633   50.324   0.0000   0.0000  376.633   50.324  ?   ?   177.934   12.415 0.000000 12.41501 
1 1 1  -19  -29    4 o  115.979   7.4062  156.693   19.588   0.0000   0.0000  156.693   19.588  ?   ?   115.979   7.4062 0.000000 7.406193 
1 1 1  -19  -29    5 o   49.817   11.931   30.521   13.446   0.0000   0.0000   30.521   13.446  ?   ?    49.817   11.931 0.000000 11.93125 
1 1 1  -19  -29    6 o   60.452   10.075   44.007   13.471   0.0000   0.0000   44.007   13.471  ?   ?    60.452   10.075 0.000000 10.07529 
1 1 1  -19  -29    7 o   26.246   11.028   1.5944   11.240   0.0000   0.0000   1.5944   11.240  ?   ?    26.246   11.028 0.000000 11.02835 
1 1 1  -19  -29    8 o  103.319   9.9450  126.850   23.264   0.0000   0.0000  126.850   23.264  ?   ?   103.319   9.9450 0.000000 9.945016 
1 1 1  -19  -29    9 o  123.081   7.9458  177.707   22.300   0.0000   0.0000  177.707   22.300  ?   ?   123.081   7.9458 0.000000 7.945759 
1 1 1  -19  -29   10 o   78.039   9.5081   72.828   16.659   0.0000   0.0000   72.828   16.659  ?   ?    78.039   9.5081 0.000000 9.508059 
1 1 1  -19  -29   11 o  113.396   8.7377  152.205   22.539   0.0000   0.0000  152.205   22.539  ?   ?   113.396   8.7377 0.000000 8.737715 
1 1 1  -19  -29   12 o   87.247   9.0207   90.966   17.782   0.0000   0.0000   90.966   17.782  ?   ?    87.247   9.0207 0.000000 9.020656 
1 1 1  -19  -29   13 o   47.416   13.451   28.718   15.295   0.0000   0.0000   28.718   15.295  ?   ?    47.416   13.451 0.000000 13.45128 
1 1 1  -19  -29   14 o   45.895   13.584   27.115   15.299   0.0000   0.0000   27.115   15.299  ?   ?    45.895   13.584 0.000000 13.58416 
1 1 1  -19  -29   15 o   44.235   18.506   16.435   31.438   0.0000   0.0000   16.435   31.438  ?   ?    44.235   18.506 0.000000 18.50620 
1 1 1  -19  -29   16 o   24.867   10.201   3.5516   9.2954   0.0000   0.0000   3.5516   9.2954  ?   ?    24.867   10.201 0.000000 10.20088 
1 1 1  -19  -29   17 o   53.708   10.721   37.187   12.737   0.0000   0.0000   37.187   12.737  ?   ?    53.708   10.721 0.000000 10.72096 
1 1 1  -19  -29   18 f  104.503   8.4112  134.255   19.980   0.0000   0.0000  134.255   19.980  ?   ?   104.503   8.4112 0.000000 8.411241 
1 1 1  -19  -29   19 o   18.646   8.8428 -10.0934   10.152   0.0000   0.0000 -10.0934   10.152  ?   ?    18.646   8.8428 0.000000 8.842817 
1 1 1  -19  -29   20 o   44.022   12.900   27.855   13.855   0.0000   0.0000   27.855   13.855  ?   ?    44.022   12.900 0.000000 12.90023 
1 1 1  -19  -29   21 o   36.666   11.806   18.924   11.274   0.0000   0.0000   18.924   11.274  ?   ?    36.666   11.806 0.000000 11.80634 
1 1 1  -19  -29   22 f   25.309   10.841   3.7856   11.222   0.0000   0.0000   3.7856   11.222  ?   ?    25.309   10.841 0.000000 10.84137 
1 1 1  -19  -29   23 o   42.467   12.747   28.197   13.397   0.0000   0.0000   28.197   13.397  ?   ?    42.467   12.747 0.000000 12.74651 
1 1 1  -19  -29   24 o   86.946   22.937  189.656   46.370   0.0000   0.0000  189.656   46.370  ?   ?    86.946   22.937 0.000000 22.93700 
1 1 1  -19  -29   25 o   37.981   17.690   36.436   37.538   0.0000   0.0000   36.436   37.538  ?   ?    37.981   17.690 0.000000 17.69046 
1 1 1  -19  -29   26 o   46.244   19.568   72.031   35.783   0.0000   0.0000   72.031   35.783  ?   ?    46.244   19.568 0.000000 19.56763 
1 1 1  -19  -28    1 o   41.545   9.2274   20.851   8.5595   0.0000   0.0000   20.851   8.5595  ?   ?    41.545   9.2274 0.000000 9.227373 
1 1 1  -19  -28    2 o   84.714   7.8314   83.875   15.037   0.0000   0.0000   83.875   15.037  ?   ?    84.714   7.8314 0.000000 7.831425 
1 1 1  -19  -28    3 o  131.281   12.297  204.923   36.579   0.0000   0.0000  204.923   36.579  ?   ?   131.281   12.297 0.000000 12.29730 
1 1 1  -19  -28    4 o   81.136   14.576   80.788   26.115   0.0000   0.0000   80.788   26.115  ?   ?    81.136   14.576 0.000000 14.57580 
1 1 1  -19  -28    5 o  200.786   7.7953  468.730   35.813   0.0000   0.0000  468.730   35.813  ?   ?   200.786   7.7953 0.000000 7.795269 
1 1 1  -19  -28    6 o   64.124   8.4069   48.643   12.061   0.0000   0.0000   48.643   12.061  ?   ?    64.124   8.4069 0.000000 8.406913 
1 1 1  -19  -28    7 o  109.631   7.7984  140.392   19.471   0.0000   0.0000  140.392   19.471  ?   ?   109.631   7.7984 0.000000 7.798388 
1 1 1  -19  -28    8 o   54.800   10.937   36.606   13.258   0.0000   0.0000   36.606   13.258  ?   ?    54.800   10.937 0.000000 10.93666 
1 1 1  -19  -28    9 o  138.972   10.095  228.509   31.940   0.0000   0.0000  228.509   31.940  ?   ?   138.972   10.095 0.000000 10.09453 
1 1 1  -19  -28   10 o  143.609   7.8914  241.358   25.880   0.0000   0.0000  241.358   25.880  ?   ?   143.609   7.8914 0.000000 7.891442 
1 1 1  -19  -28   11 o   89.472   8.1551   94.391   16.543   0.0000   0.0000   94.391   16.543  ?   ?    89.472   8.1551 0.000000 8.155059 
1 1 1  -19  -28   12 o  129.289   8.4417  196.995   24.883   0.0000   0.0000  196.995   24.883  ?   ?   129.289   8.4417 0.000000 8.441711 
1 1 1  -19  -28   13 o  105.512   8.9693  132.413   21.490   0.0000   0.0000  132.413   21.490  ?   ?   105.512   8.9693 0.000000 8.969339 
1 1 1  -19  -28   14 o   81.648   9.2871   80.164   17.074   0.0000   0.0000   80.164   17.074  ?   ?    81.648   9.2871 0.000000 9.287056 
1 1 1  -19  -28   15 o   36.987   13.499   15.021   14.879   0.0000   0.0000   15.021   14.879  ?   ?    36.987   13.499 0.000000 13.49880 
1 1 1  -19  -28   16 o   46.300   18.797   21.930   31.167   0.0000   0.0000   21.930   31.167  ?   ?    46.300   18.797 0.000000 18.79725 
1 1 1  -19  -28   17 o   47.822   11.369   29.566   12.281   0.0000   0.0000   29.566   12.281  ?   ?    47.822   11.369 0.000000 11.36942 
1 1 1  -19  -28   18 o   73.479   9.6007   67.381   15.786   0.0000   0.0000   67.381   15.786  ?   ?    73.479   9.6007 0.000000 9.600703 
1 1 1  -19  -28   19 o   34.047   11.360   14.705   10.398   0.0000   0.0000   14.705   10.398  ?   ?    34.047   11.360 0.000000 11.35993 
1 1 1  -19  -28   20 o   24.342   10.639   0.4042   11.251   0.0000   0.0000   0.4042   11.251  ?   ?    24.342   10.639 0.000000 10.63867 
1 1 1  -19  -28   21 o   44.393   12.902   28.307   13.909   0.0000   0.0000   28.307   13.909  ?   ?    44.393   12.902 0.000000 12.90182 
1 1 1  -19  -28   22 o   43.059   11.406   26.077   11.436   0.0000   0.0000   26.077   11.436  ?   ?    43.059   11.406 0.000000 11.40563 
1 1 1  -19  -28   23 o   28.836   13.958 -18.1755   28.319   0.0000   0.0000 -18.1755   28.319  ?   ?    28.836   13.958 0.000000 13.95753 
1 1 1  -19  -28   24 o   37.889   13.141   22.690   13.932   0.0000   0.0000   22.690   13.932  ?   ?    37.889   13.141 0.000000 13.14076 
1 1 1  -19  -28   25 o   29.408   11.091   11.915   10.197   0.0000   0.0000   11.915   10.197  ?   ?    29.408   11.091 0.000000 11.09078 
1 1 1  -19  -28   26 o   37.739   17.249   32.620   33.339   0.0000   0.0000   32.620   33.339  ?   ?    37.739   17.249 0.000000 17.24869 
1 1 1  -19  -28   27 o   52.080   20.954   95.712   38.342   0.0000   0.0000   95.712   38.342  ?   ?    52.080   20.954 0.000000 20.95438 
1 1 1  -19  -27    1 f  141.581   7.1105  232.138   23.005   0.0000   0.0000  232.138   23.005  ?   ?   141.581   7.1105 0.000000 7.110534 
1 1 1  -19  -27    2 o  259.684   8.3156  782.497   49.440   0.0000   0.0000  782.497   49.440  ?   ?   259.684   8.3156 0.000000 8.315553 
1 1 1  -19  -27    3 f   23.389   9.3934   3.0455   7.6899   0.0000   0.0000   3.0455   7.6899  ?   ?    23.389   9.3934 0.000000 9.393410 
1 1 1  -19  -27    5 o  117.949   12.629  165.974   33.616   0.0000   0.0000  165.974   33.616  ?   ?   117.949   12.629 0.000000 12.62888 
1 1 1  -19  -27    6 o  115.650   7.4317  155.621   19.599   0.0000   0.0000  155.621   19.599  ?   ?   115.650   7.4317 0.000000 7.431665 
1 1 1  -19  -27    7 o   78.573   7.7414   72.322   13.763   0.0000   0.0000   72.322   13.763  ?   ?    78.573   7.7414 0.000000 7.741437 
1 1 1  -19  -27    8 o   92.361   8.0468   99.894   16.868   0.0000   0.0000   99.894   16.868  ?   ?    92.361   8.0468 0.000000 8.046767 
1 1 1  -19  -27    9 o  194.655   7.8640  441.370   35.020   0.0000   0.0000  441.370   35.020  ?   ?   194.655   7.8640 0.000000 7.863955 
1 1 1  -19  -27   10 o   29.289   12.361   1.7718   14.220   0.0000   0.0000   1.7718   14.220  ?   ?    29.289   12.361 0.000000 12.36136 
1 1 1  -19  -27   11 o  116.428   7.7769  158.647   20.638   0.0000   0.0000  158.647   20.638  ?   ?   116.428   7.7769 0.000000 7.776886 
1 1 1  -19  -27   12 o  122.977   8.0292  177.415   22.512   0.0000   0.0000  177.415   22.512  ?   ?   122.977   8.0292 0.000000 8.029218 
1 1 1  -19  -27   13 o   48.473   13.626   29.424   15.768   0.0000   0.0000   29.424   15.768  ?   ?    48.473   13.626 0.000000 13.62561 
1 1 1  -19  -27   14 f  175.523   8.4103  363.213   33.743   0.0000   0.0000  363.213   33.743  ?   ?   175.523   8.4103 0.000000 8.410337 
1 1 1  -19  -27   15 f   35.875   13.341   13.152   14.648   0.0000   0.0000   13.152   14.648  ?   ?    35.875   13.341 0.000000 13.34100 
1 1 1  -19  -27   16 o   37.586   13.485   15.922   14.767   0.0000   0.0000   15.922   14.767  ?   ?    37.586   13.485 0.000000 13.48466 
1 1 1  -19  -27   17 o   49.773   19.439   29.842   32.083   0.0000   0.0000   29.842   32.083  ?   ?    49.773   19.439 0.000000 19.43853 
1 1 1  -19  -27   18 o  145.973   7.9861  255.689   26.623   0.0000   0.0000  255.689   26.623  ?   ?   145.973   7.9861 0.000000 7.986143 
1 1 1  -19  -27   19 o   32.443   11.422   12.484   10.548   0.0000   0.0000   12.484   10.548  ?   ?    32.443   11.422 0.000000 11.42156 
1 1 1  -19  -27   20 o   58.013   11.097   44.032   14.220   0.0000   0.0000   44.032   14.220  ?   ?    58.013   11.097 0.000000 11.09672 
1 1 1  -19  -27   21 f   56.544   11.110   42.518   13.888   0.0000   0.0000   42.518   13.888  ?   ?    56.544   11.110 0.000000 11.11040 
1 1 1  -19  -27   23 o   47.691   11.660   32.133   12.639   0.0000   0.0000   32.133   12.639  ?   ?    47.691   11.660 0.000000 11.65987 
1 1 1  -19  -27   24 o   44.557   12.021   29.242   12.560   0.0000   0.0000   29.242   12.560  ?   ?    44.557   12.021 0.000000 12.02130 
1 1 1  -19  -27   25 o   26.192   10.537   7.3626   9.6937   0.0000   0.0000   7.3626   9.6937  ?   ?    26.192   10.537 0.000000 10.53695 
1 1 1  -19  -27   26 o   48.336   12.582   36.906   14.075   0.0000   0.0000   36.906   14.075  ?   ?    48.336   12.582 0.000000 12.58221 
1 1 1  -19  -27   27 o   37.211   16.988   29.833   32.224   0.0000   0.0000   29.833   32.224  ?   ?    37.211   16.988 0.000000 16.98828 
1 1 1  -19  -27   28 o   36.191   16.751   33.067   32.853   0.0000   0.0000   33.067   32.853  ?   ?    36.191   16.751 0.000000 16.75071 
1 1 1  -19  -26    1 o  116.104   7.0730  156.126   18.736   0.0000   0.0000  156.126   18.736  ?   ?   116.104   7.0730 0.000000 7.072976 
1 1 1  -19  -26    2 o   81.940   7.3854   78.170   13.724   0.0000   0.0000   78.170   13.724  ?   ?    81.940   7.3854 0.000000 7.385388 
1 1 1  -19  -26    3 o  176.137   7.3721  359.133   29.701   0.0000   0.0000  359.133   29.701  ?   ?   176.137   7.3721 0.000000 7.372077 
1 1 1  -19  -26    4 o   84.095   7.2797   82.345   13.896   0.0000   0.0000   82.345   13.896  ?   ?    84.095   7.2797 0.000000 7.279704 
1 1 1  -19  -26    5 o   49.168   15.969   28.275   20.598   0.0000   0.0000   28.275   20.598  ?   ?    49.168   15.969 0.000000 15.96853 
1 1 1  -19  -26    6 o   20.125   9.7703 -23.7840   14.147   0.0000   0.0000 -23.7840   14.147  ?   ?    20.125   9.7703 0.000000 9.770320 
1 1 1  -19  -26    7 o  157.865   7.4493  289.289   26.883   0.0000   0.0000  289.289   26.883  ?   ?   157.865   7.4493 0.000000 7.449282 
1 1 1  -19  -26    8 o  115.945   7.4025  156.399   19.573   0.0000   0.0000  156.399   19.573  ?   ?   115.945   7.4025 0.000000 7.402544 
1 1 1  -19  -26    9 f  170.438   7.6069  337.690   29.647   0.0000   0.0000  337.690   29.647  ?   ?   170.438   7.6069 0.000000 7.606938 
1 1 1  -19  -26   10 o  100.736   7.8934  118.651   18.083   0.0000   0.0000  118.651   18.083  ?   ?   100.736   7.8934 0.000000 7.893407 
1 1 1  -19  -26   11 o   22.790   10.405  -7.4467   12.088   0.0000   0.0000  -7.4467   12.088  ?   ?    22.790   10.405 0.000000 10.40453 
1 1 1  -19  -26   12 o   62.224   10.063   46.637   13.865   0.0000   0.0000   46.637   13.865  ?   ?    62.224   10.063 0.000000 10.06341 
1 1 1  -19  -26   13 o  151.992   8.0762  270.540   28.039   0.0000   0.0000  270.540   28.039  ?   ?   151.992   8.0762 0.000000 8.076182 
1 1 1  -19  -26   14 o   82.791   10.033   82.129   18.653   0.0000   0.0000   82.129   18.653  ?   ?    82.791   10.033 0.000000 10.03258 
1 1 1  -19  -26   15 o  174.236   8.1005  357.031   32.267   0.0000   0.0000  357.031   32.267  ?   ?   174.236   8.1005 0.000000 8.100453 
1 1 1  -19  -26   16 f  105.911   8.8815  133.641   21.365   0.0000   0.0000  133.641   21.365  ?   ?   105.911   8.8815 0.000000 8.881457 
1 1 1  -19  -26   17 o   66.684   11.458   55.474   16.885   0.0000   0.0000   55.474   16.885  ?   ?    66.684   11.458 0.000000 11.45837 
1 1 1  -19  -26   18 o   96.540   18.475  130.168   39.399   0.0000   0.0000  130.168   39.399  ?   ?    96.540   18.475 0.000000 18.47541 
1 1 1  -19  -26   19 o   23.772   10.470  -1.4756   11.089   0.0000   0.0000  -1.4756   11.089  ?   ?    23.772   10.470 0.000000 10.47033 
1 1 1  -19  -26   20 o  111.092   8.0278  149.519   20.307   0.0000   0.0000  149.519   20.307  ?   ?   111.092   8.0278 0.000000 8.027802 
1 1 1  -19  -26   21 f   91.869   8.7338  104.479   18.173   0.0000   0.0000  104.479   18.173  ?   ?    91.869   8.7338 0.000000 8.733841 
1 1 1  -19  -26   22 o   81.159   9.6645   84.033   17.628   0.0000   0.0000   84.033   17.628  ?   ?    81.159   9.6645 0.000000 9.664512 
1 1 1  -19  -26   23 o   37.041   12.593   18.966   12.776   0.0000   0.0000   18.966   12.776  ?   ?    37.041   12.593 0.000000 12.59254 
1 1 1  -19  -26   24 o   75.922   9.3586   75.223   15.944   0.0000   0.0000   75.223   15.944  ?   ?    75.922   9.3586 0.000000 9.358609 
1 1 1  -19  -26   25 o   46.635   11.017   30.876   11.590   0.0000   0.0000   30.876   11.590  ?   ?    46.635   11.017 0.000000 11.01729 
1 1 1  -19  -26   26 o   42.576   12.482   28.132   12.969   0.0000   0.0000   28.132   12.969  ?   ?    42.576   12.482 0.000000 12.48194 
1 1 1  -19  -26   27 f   43.819   18.727   49.077   33.342   0.0000   0.0000   49.077   33.342  ?   ?    43.819   18.727 0.000000 18.72662 
1 1 1  -19  -26   28 o   33.740   15.759   16.207   30.122   0.0000   0.0000   16.207   30.122  ?   ?    33.740   15.759 0.000000 15.75854 
1 1 1  -19  -26   29 o   26.423   13.039 -15.6620   28.490   0.0000   0.0000 -15.6620   28.490  ?   ?    26.423   13.039 0.000000 13.03872 
1 1 1  -19  -25    1 o   89.005   7.2646   91.957   14.694   0.0000   0.0000   91.957   14.694  ?   ?    89.005   7.2646 0.000000 7.264608 
1 1 1  -19  -25    2 o  309.489   9.2731  1110.59   65.717   0.0000   0.0000  1110.59   65.717  ?   ?   309.489   9.2731 0.000000 9.273108 
1 1 1  -19  -25    3 o   87.116   7.0356   88.117   13.931   0.0000   0.0000   88.117   13.931  ?   ?    87.116   7.0356 0.000000 7.035566 
1 1 1  -19  -25    4 o  150.454   7.1884  261.931   24.721   0.0000   0.0000  261.931   24.721  ?   ?   150.454   7.1884 0.000000 7.188350 
1 1 1  -19  -25    5 o   85.880   7.0040   85.715   13.670   0.0000   0.0000   85.715   13.670  ?   ?    85.880   7.0040 0.000000 7.003979 
1 1 1  -19  -25    6 o  122.825   12.223  178.671   33.960   0.0000   0.0000  178.671   33.960  ?   ?   122.825   12.223 0.000000 12.22305 
1 1 1  -19  -25    8 o  221.116   8.0767  567.784   40.872   0.0000   0.0000  567.784   40.872  ?   ?   221.116   8.0767 0.000000 8.076718 
1 1 1  -19  -25    9 o  117.534   7.4424  160.652   19.950   0.0000   0.0000  160.652   19.950  ?   ?   117.534   7.4424 0.000000 7.442441 
1 1 1  -19  -25   10 o  160.317   7.6732  298.787   28.118   0.0000   0.0000  298.787   28.118  ?   ?   160.317   7.6732 0.000000 7.673157 
1 1 1  -19  -25   11 o   37.481   12.095   16.265   11.829   0.0000   0.0000   16.265   11.829  ?   ?    37.481   12.095 0.000000 12.09535 
1 1 1  -19  -25   12 o   18.843   9.0615 -16.6848   11.475   0.0000   0.0000 -16.6848   11.475  ?   ?    18.843   9.0615 0.000000 9.061499 
1 1 1  -19  -25   13 o  124.787   7.7199  181.913   21.976   0.0000   0.0000  181.913   21.976  ?   ?   124.787   7.7199 0.000000 7.719881 
1 1 1  -19  -25   14 o  119.885   7.8867  168.331   21.555   0.0000   0.0000  168.331   21.555  ?   ?   119.885   7.8867 0.000000 7.886717 
1 1 1  -19  -25   15 o   70.385   11.256   60.304   17.551   0.0000   0.0000   60.304   17.551  ?   ?    70.385   11.256 0.000000 11.25632 
1 1 1  -19  -25   16 o   35.012   12.991   12.245   13.875   0.0000   0.0000   12.245   13.875  ?   ?    35.012   12.991 0.000000 12.99088 
1 1 1  -19  -25   17 o   43.481   18.247   11.237   30.709   0.0000   0.0000   11.237   30.709  ?   ?    43.481   18.247 0.000000 18.24712 
1 1 1  -19  -25   18 o  115.279   8.2260  158.144   21.596   0.0000   0.0000  158.144   21.596  ?   ?   115.279   8.2260 0.000000 8.226049 
1 1 1  -19  -25   19 o   72.698   20.489   78.590   35.603   0.0000   0.0000   78.590   35.603  ?   ?    72.698   20.489 0.000000 20.48872 
1 1 1  -19  -25   20 o  166.630   8.1605  333.998   31.077   0.0000   0.0000  333.998   31.077  ?   ?   166.630   8.1605 0.000000 8.160453 
1 1 1  -19  -25   22 o   34.016   11.876   14.480   11.390   0.0000   0.0000   14.480   11.390  ?   ?    34.016   11.876 0.000000 11.87630 
1 1 1  -19  -25   23 o   74.187   10.727   72.085   17.714   0.0000   0.0000   72.085   17.714  ?   ?    74.187   10.727 0.000000 10.72677 
1 1 1  -19  -25   24 o   22.583   9.6739   1.6551   8.9354   0.0000   0.0000   1.6551   8.9354  ?   ?    22.583   9.6739 0.000000 9.673864 
1 1 1  -19  -25   25 o   51.978   11.392   37.900   13.199   0.0000   0.0000   37.900   13.199  ?   ?    51.978   11.392 0.000000 11.39201 
1 1 1  -19  -25   26 o   26.444   10.995   6.2066   10.998   0.0000   0.0000   6.2066   10.998  ?   ?    26.444   10.995 0.000000 10.99536 
1 1 1  -19  -25   27 o   62.691   9.5466   53.512   13.288   0.0000   0.0000   53.512   13.288  ?   ?    62.691   9.5466 0.000000 9.546629 
1 1 1  -19  -25   28 o   24.769   10.558   4.7711   10.551   0.0000   0.0000   4.7711   10.551  ?   ?    24.769   10.558 0.000000 10.55846 
1 1 1  -19  -25   29 o   30.303   14.439   3.2918   27.709   0.0000   0.0000   3.2918   27.709  ?   ?    30.303   14.439 0.000000 14.43874 
1 1 1  -19  -25   30 o   28.631   13.742   2.2739   26.108   0.0000   0.0000   2.2739   26.108  ?   ?    28.631   13.742 0.000000 13.74219 
1 1 1  -19  -24    1 o  381.632   15.691  1713.69  136.984   0.0000   0.0000  1713.69  136.984  ?   ?   381.632   15.691 0.000000 15.69111 
1 1 1  -19  -24    2 o   42.618   9.4087   21.827   8.9460   0.0000   0.0000   21.827   8.9460  ?   ?    42.618   9.4087 0.000000 9.408722 
1 1 1  -19  -24    3 f  154.464   7.2247  275.707   25.512   0.0000   0.0000  275.707   25.512  ?   ?   154.464   7.2247 0.000000 7.224666 
1 1 1  -19  -24    4 o  118.121   7.0872  161.487   19.103   0.0000   0.0000  161.487   19.103  ?   ?   118.121   7.0872 0.000000 7.087196 
1 1 1  -19  -24    5 o   95.950   7.2055  106.837   15.733   0.0000   0.0000  106.837   15.733  ?   ?    95.950   7.2055 0.000000 7.205524 
1 1 1  -19  -24    6 o   63.285   7.5831   46.925   10.783   0.0000   0.0000   46.925   10.783  ?   ?    63.285   7.5831 0.000000 7.583135 
1 1 1  -19  -24    7 o   55.752   15.732   38.023   20.977   0.0000   0.0000   38.023   20.977  ?   ?    55.752   15.732 0.000000 15.73191 
1 1 1  -19  -24    8 o   41.961   14.259   19.528   16.381   0.0000   0.0000   19.528   16.381  ?   ?    41.961   14.259 0.000000 14.25895 
1 1 1  -19  -24    9 o  221.366   8.0918  568.838   40.994   0.0000   0.0000  568.838   40.994  ?   ?   221.366   8.0918 0.000000 8.091751 
1 1 1  -19  -24   10 o  194.804   7.8010  440.591   34.767   0.0000   0.0000  440.591   34.767  ?   ?   194.804   7.8010 0.000000 7.801005 
1 1 1  -19  -24   11 o  116.557   7.7037  158.206   20.469   0.0000   0.0000  158.206   20.469  ?   ?   116.557   7.7037 0.000000 7.703678 
1 1 1  -19  -24   12 o   52.695   11.142   33.830   13.038   0.0000   0.0000   33.830   13.038  ?   ?    52.695   11.142 0.000000 11.14200 
1 1 1  -19  -24   13 o  129.032   9.5933  195.901   28.174   0.0000   0.0000  195.901   28.174  ?   ?   129.032   9.5933 0.000000 9.593307 
1 1 1  -19  -24   14 o   68.438   10.005   56.119   15.233   0.0000   0.0000   56.119   15.233  ?   ?    68.438   10.005 0.000000 10.00521 
1 1 1  -19  -24   15 o  291.614   9.2452  998.848   61.727   0.0000   0.0000  998.848   61.727  ?   ?   291.614   9.2452 0.000000 9.245173 
1 1 1  -19  -24   16 o   98.918   8.6250  115.567   19.363   0.0000   0.0000  115.567   19.363  ?   ?    98.918   8.6250 0.000000 8.624951 
1 1 1  -19  -24   17 o   57.333   11.609   40.761   14.734   0.0000   0.0000   40.761   14.734  ?   ?    57.333   11.609 0.000000 11.60892 
1 1 1  -19  -24   18 o   70.457   10.015   60.335   15.722   0.0000   0.0000   60.335   15.722  ?   ?    70.457   10.015 0.000000 10.01536 
1 1 1  -19  -24   19 o   92.385   9.2992  103.006   19.427   0.0000   0.0000  103.006   19.427  ?   ?    92.385   9.2992 0.000000 9.299200 
1 1 1  -19  -24   20 o  118.615   16.670  190.420   44.080   0.0000   0.0000  190.420   44.080  ?   ?   118.615   16.670 0.000000 16.67003 
1 1 1  -19  -24   21 o   48.642   12.325   31.173   13.757   0.0000   0.0000   31.173   13.757  ?   ?    48.642   12.325 0.000000 12.32450 
1 1 1  -19  -24   22 o  157.629   15.666  345.636   55.861   0.0000   0.0000  345.636   55.861  ?   ?   157.629   15.666 0.000000 15.66566 
1 1 1  -19  -24   23 o   11.728   5.8511 -16.1004   6.3764   0.0000   0.0000 -16.1004   6.3764  ?   ?    11.728   5.8511 0.000000 5.851110 
1 1 1  -19  -24   24 o   68.810   10.034   61.327   15.362   0.0000   0.0000   61.327   15.362  ?   ?    68.810   10.034 0.000000 10.03352 
1 1 1  -19  -24   25 o   50.686   11.583   35.689   13.165   0.0000   0.0000   35.689   13.165  ?   ?    50.686   11.583 0.000000 11.58349 
1 1 1  -19  -24   26 o   50.849   12.740   38.194   14.819   0.0000   0.0000   38.194   14.819  ?   ?    50.849   12.740 0.000000 12.74032 
1 1 1  -19  -24   27 o   66.420   10.180   60.366   15.007   0.0000   0.0000   60.366   15.007  ?   ?    66.420   10.180 0.000000 10.17994 
1 1 1  -19  -24   28 o   48.418   10.254   32.984   11.026   0.0000   0.0000   32.984   11.026  ?   ?    48.418   10.254 0.000000 10.25353 
1 1 1  -19  -24   29 o   41.884   11.667   26.996   11.616   0.0000   0.0000   26.996   11.616  ?   ?    41.884   11.667 0.000000 11.66683 
1 1 1  -19  -24   30 o   43.347   17.948   51.318   29.132   0.0000   0.0000   51.318   29.132  ?   ?    43.347   17.948 0.000000 17.94787 
1 1 1  -19  -24   31 o   38.829   17.089   43.958   29.490   0.0000   0.0000   43.958   29.490  ?   ?    38.829   17.089 0.000000 17.08948 
1 1 1  -19  -23    1 o   63.187   9.2170   47.057   12.958   0.0000   0.0000   47.057   12.958  ?   ?    63.187   9.2170 0.000000 9.216953 
1 1 1  -19  -23    2 o   93.174   7.2057  100.583   15.272   0.0000   0.0000  100.583   15.272  ?   ?    93.174   7.2057 0.000000 7.205703 
1 1 1  -19  -23    3 o   78.996   7.4580   72.555   13.346   0.0000   0.0000   72.555   13.346  ?   ?    78.996   7.4580 0.000000 7.458046 
1 1 1  -19  -23    4 f  130.606   7.1348  197.163   21.281   0.0000   0.0000  197.163   21.281  ?   ?   130.606   7.1348 0.000000 7.134787 
1 1 1  -19  -23    5 o  209.270   7.7170  506.124   36.958   0.0000   0.0000  506.124   36.958  ?   ?   209.270   7.7170 0.000000 7.717033 
1 1 1  -19  -23    6 o   64.744   14.823   51.255   21.525   0.0000   0.0000   51.255   21.525  ?   ?    64.744   14.823 0.000000 14.82278 
1 1 1  -19  -23    7 o   24.538   9.5189   4.4395   7.6530   0.0000   0.0000   4.4395   7.6530  ?   ?    24.538   9.5189 0.000000 9.518946 
1 1 1  -19  -23    8 o  110.295   12.565  144.377   31.204   0.0000   0.0000  144.377   31.204  ?   ?   110.295   12.565 0.000000 12.56485 
1 1 1  -19  -23    9 o  150.439   12.093  266.992   41.356   0.0000   0.0000  266.992   41.356  ?   ?   150.439   12.093 0.000000 12.09333 
1 1 1  -19  -23   10 o  202.913   7.9317  477.677   36.825   0.0000   0.0000  477.677   36.825  ?   ?   202.913   7.9317 0.000000 7.931748 
1 1 1  -19  -23   11 o  155.810   7.6083  281.832   27.094   0.0000   0.0000  281.832   27.094  ?   ?   155.810   7.6083 0.000000 7.608281 
1 1 1  -19  -23   12 o  218.485   8.1836  554.949   40.916   0.0000   0.0000  554.949   40.916  ?   ?   218.485   8.1836 0.000000 8.183602 
1 1 1  -19  -23   13 o   83.422   8.4753   81.756   15.984   0.0000   0.0000   81.756   15.984  ?   ?    83.422   8.4753 0.000000 8.475308 
1 1 1  -19  -23   14 o  157.180   9.7278  290.327   34.880   0.0000   0.0000  290.327   34.880  ?   ?   157.180   9.7278 0.000000 9.727793 
1 1 1  -19  -23   15 o   50.465   11.800   31.366   13.406   0.0000   0.0000   31.366   13.406  ?   ?    50.465   11.800 0.000000 11.80042 
1 1 1  -19  -23   16 o  131.512   7.6902  202.120   23.084   0.0000   0.0000  202.120   23.084  ?   ?   131.512   7.6902 0.000000 7.690225 
1 1 1  -19  -23   17 o  172.036   8.0424  346.925   31.630   0.0000   0.0000  346.925   31.630  ?   ?   172.036   8.0424 0.000000 8.042393 
1 1 1  -19  -23   18 o  160.284   8.0017  302.105   29.309   0.0000   0.0000  302.105   29.309  ?   ?   160.284   8.0017 0.000000 8.001661 
1 1 1  -19  -23   19 o   87.963   19.097  105.505   37.402   0.0000   0.0000  105.505   37.402  ?   ?    87.963   19.097 0.000000 19.09698 
1 1 1  -19  -23   20 f   27.473   11.547   2.6730   12.327   0.0000   0.0000   2.6730   12.327  ?   ?    27.473   11.547 0.000000 11.54702 
1 1 1  -19  -23   21 o  271.877   15.958  986.839   99.021   0.0000   0.0000  986.839   99.021  ?   ?   271.877   15.958 0.000000 15.95762 
1 1 1  -19  -23   22 o   89.867   8.2916   98.005   16.890   0.0000   0.0000   98.005   16.890  ?   ?    89.867   8.2916 0.000000 8.291594 
1 1 1  -19  -23   23 o   46.928   11.799   29.338   12.679   0.0000   0.0000   29.338   12.679  ?   ?    46.928   11.799 0.000000 11.79944 
1 1 1  -19  -23   24 o   71.106   9.4367   64.026   15.003   0.0000   0.0000   64.026   15.003  ?   ?    71.106   9.4367 0.000000 9.436728 
1 1 1  -19  -23   25 o   67.652   12.549   63.250   18.746   0.0000   0.0000   63.250   18.746  ?   ?    67.652   12.549 0.000000 12.54909 
1 1 1  -19  -23   26 o   90.372   8.8846  104.516   18.169   0.0000   0.0000  104.516   18.169  ?   ?    90.372   8.8846 0.000000 8.884561 
1 1 1  -19  -23   27 o   75.353   9.9096   75.939   16.704   0.0000   0.0000   75.939   16.704  ?   ?    75.353   9.9096 0.000000 9.909637 
1 1 1  -19  -23   28 o   67.110   9.5004   60.488   14.208   0.0000   0.0000   60.488   14.208  ?   ?    67.110   9.5004 0.000000 9.500369 
1 1 1  -19  -23   29 o   21.929   9.6875   0.7185   9.5599   0.0000   0.0000   0.7185   9.5599  ?   ?    21.929   9.6875 0.000000 9.687490 
1 1 1  -19  -23   30 o   25.288   10.129   7.3191   8.9163   0.0000   0.0000   7.3191   8.9163  ?   ?    25.288   10.129 0.000000 10.12880 
1 1 1  -19  -23   31 o   24.760   12.071 -13.6250   22.231   0.0000   0.0000 -13.6250   22.231  ?   ?    24.760   12.071 0.000000 12.07143 
1 1 1  -19  -23   32 o   32.149   14.933   17.672   26.468   0.0000   0.0000   17.672   26.468  ?   ?    32.149   14.933 0.000000 14.93341 
1 1 1  -19  -22    1 o  110.459   9.0678  141.689   22.760   0.0000   0.0000  141.689   22.760  ?   ?   110.459   9.0678 0.000000 9.067845 
1 1 1  -19  -22    2 o   61.661   9.6823   44.957   13.236   0.0000   0.0000   44.957   13.236  ?   ?    61.661   9.6823 0.000000 9.682297 
1 1 1  -19  -22    3 o  112.855   7.0339  147.187   18.107   0.0000   0.0000  147.187   18.107  ?   ?   112.855   7.0339 0.000000 7.033912 
1 1 1  -19  -22    4 o   72.325   7.5300   60.920   12.302   0.0000   0.0000   60.920   12.302  ?   ?    72.325   7.5300 0.000000 7.530036 
1 1 1  -19  -22    5 o   35.786   10.117   15.221   8.6670   0.0000   0.0000   15.221   8.6670  ?   ?    35.786   10.117 0.000000 10.11692 
1 1 1  -19  -22    6 o   76.097   7.4339   67.404   12.803   0.0000   0.0000   67.404   12.803  ?   ?    76.097   7.4339 0.000000 7.433932 
1 1 1  -19  -22    7 o  121.862   7.1540  171.851   19.898   0.0000   0.0000  171.851   19.898  ?   ?   121.862   7.1540 0.000000 7.153987 
1 1 1  -19  -22    8 o  130.123   7.0410  195.897   20.925   0.0000   0.0000  195.897   20.925  ?   ?   130.123   7.0410 0.000000 7.040983 
1 1 1  -19  -22    9 o  262.490   13.141  811.119   78.826   0.0000   0.0000  811.119   78.826  ?   ?   262.490   13.141 0.000000 13.14143 
1 1 1  -19  -22   10 o  172.361   12.130  349.833   47.625   0.0000   0.0000  349.833   47.625  ?   ?   172.361   12.130 0.000000 12.13044 
1 1 1  -19  -22   11 o   97.920   7.4802  111.547   16.664   0.0000   0.0000  111.547   16.664  ?   ?    97.920   7.4802 0.000000 7.480191 
1 1 1  -19  -22   12 o   92.506   9.6056  100.700   20.074   0.0000   0.0000  100.700   20.074  ?   ?    92.506   9.6056 0.000000 9.605573 
1 1 1  -19  -22   13 o   95.384   8.0171  106.261   17.368   0.0000   0.0000  106.261   17.368  ?   ?    95.384   8.0171 0.000000 8.017131 
1 1 1  -19  -22   14 o  119.581   7.4943  166.426   20.441   0.0000   0.0000  166.426   20.441  ?   ?   119.581   7.4943 0.000000 7.494280 
1 1 1  -19  -22   15 o  141.920   9.6360  236.740   31.164   0.0000   0.0000  236.740   31.164  ?   ?   141.920   9.6360 0.000000 9.636027 
1 1 1  -19  -22   16 o  211.281   8.3335  521.349   40.284   0.0000   0.0000  521.349   40.284  ?   ?   211.281   8.3335 0.000000 8.333458 
1 1 1  -19  -22   17 o  136.553   8.0329  218.260   25.035   0.0000   0.0000  218.260   25.035  ?   ?   136.553   8.0329 0.000000 8.032919 
1 1 1  -19  -22   18 o  171.278   14.279  360.498   55.555   0.0000   0.0000  360.498   55.555  ?   ?   171.278   14.279 0.000000 14.27877 
1 1 1  -19  -22   19 o   80.054   12.073   78.936   21.468   0.0000   0.0000   78.936   21.468  ?   ?    80.054   12.073 0.000000 12.07314 
1 1 1  -19  -22   20 o   81.108   9.9411   79.811   18.098   0.0000   0.0000   79.811   18.098  ?   ?    81.108   9.9411 0.000000 9.941106 
1 1 1  -19  -22   21 o   66.264   11.401   55.152   16.695   0.0000   0.0000   55.152   16.695  ?   ?    66.264   11.401 0.000000 11.40124 
1 1 1  -19  -22   22 o  119.510   16.761  195.884   44.658   0.0000   0.0000  195.884   44.658  ?   ?   119.510   16.761 0.000000 16.76051 
1 1 1  -19  -22   23 o   30.775   11.668   9.8018   11.320   0.0000   0.0000   9.8018   11.320  ?   ?    30.775   11.668 0.000000 11.66756 
1 1 1  -19  -22   24 o   62.559   11.444   51.281   15.808   0.0000   0.0000   51.281   15.808  ?   ?    62.559   11.444 0.000000 11.44402 
1 1 1  -19  -22   25 o   33.940   12.451   14.188   12.683   0.0000   0.0000   14.188   12.683  ?   ?    33.940   12.451 0.000000 12.45086 
1 1 1  -19  -22   26 o   36.380   13.419   17.752   14.767   0.0000   0.0000   17.752   14.767  ?   ?    36.380   13.419 0.000000 13.41944 
1 1 1  -19  -22   27 f   56.835   11.669   45.193   14.693   0.0000   0.0000   45.193   14.693  ?   ?    56.835   11.669 0.000000 11.66855 
1 1 1  -19  -22   28 o   50.419   12.264   37.355   14.038   0.0000   0.0000   37.355   14.038  ?   ?    50.419   12.264 0.000000 12.26421 
1 1 1  -19  -22   29 o  101.989   8.1197  133.769   18.828   0.0000   0.0000  133.769   18.828  ?   ?   101.989   8.1197 0.000000 8.119697 
1 1 1  -19  -22   30 o   17.373   8.1414  -5.5392   8.1521   0.0000   0.0000  -5.5392   8.1521  ?   ?    17.373   8.1414 0.000000 8.141410 
1 1 1  -19  -22   31 o   17.030   8.1034  -7.4158   8.6667   0.0000   0.0000  -7.4158   8.6667  ?   ?    17.030   8.1034 0.000000 8.103399 
1 1 1  -19  -22   32 f   37.265   16.442   33.542   27.458   0.0000   0.0000   33.542   27.458  ?   ?    37.265   16.442 0.000000 16.44196 
1 1 1  -19  -21    2 o  128.852   9.2079  192.458   27.020   0.0000   0.0000  192.458   27.020  ?   ?   128.852   9.2079 0.000000 9.207930 
1 1 1  -19  -21    3 o  153.880   9.4641  274.352   33.224   0.0000   0.0000  274.352   33.224  ?   ?   153.880   9.4641 0.000000 9.464082 
1 1 1  -19  -21    4 o  197.917   7.5345  451.783   34.123   0.0000   0.0000  451.783   34.123  ?   ?   197.917   7.5345 0.000000 7.534548 
1 1 1  -19  -21    5 o  162.327   7.1952  304.033   26.709   0.0000   0.0000  304.033   26.709  ?   ?   162.327   7.1952 0.000000 7.195197 
1 1 1  -19  -21    6 o  319.310   9.4011  1179.71   68.741   0.0000   0.0000  1179.71   68.741  ?   ?   319.310   9.4011 0.000000 9.401101 
1 1 1  -19  -21    7 o   81.573   7.4895   77.361   13.849   0.0000   0.0000   77.361   13.849  ?   ?    81.573   7.4895 0.000000 7.489495 
1 1 1  -19  -21    8 o  203.001   7.6773  476.291   35.663   0.0000   0.0000  476.291   35.663  ?   ?   203.001   7.6773 0.000000 7.677282 
1 1 1  -19  -21    9 f  102.228   7.0915  121.121   16.516   0.0000   0.0000  121.121   16.516  ?   ?   102.228   7.0915 0.000000 7.091538 
1 1 1  -19  -21   10 o  141.971   12.032  237.277   38.791   0.0000   0.0000  237.277   38.791  ?   ?   141.971   12.032 0.000000 12.03211 
1 1 1  -19  -21   11 o  212.483   12.482  531.372   60.531   0.0000   0.0000  531.372   60.531  ?   ?   212.483   12.482 0.000000 12.48163 
1 1 1  -19  -21   12 o   85.034   7.6202   84.314   14.697   0.0000   0.0000   84.314   14.697  ?   ?    85.034   7.6202 0.000000 7.620162 
1 1 1  -19  -21   13 o   72.128   9.6623   61.619   15.575   0.0000   0.0000   61.619   15.575  ?   ?    72.128   9.6623 0.000000 9.662301 
1 1 1  -19  -21   14 f  140.131   7.4822  228.066   23.949   0.0000   0.0000  228.066   23.949  ?   ?   140.131   7.4822 0.000000 7.482245 
1 1 1  -19  -21   15 f  223.134   10.595  585.049   54.039   0.0000   0.0000  585.049   54.039  ?   ?   223.134   10.595 0.000000 10.59470 
1 1 1  -19  -21   16 o  173.204   9.9403  352.696   39.303   0.0000   0.0000  352.696   39.303  ?   ?   173.204   9.9403 0.000000 9.940253 
1 1 1  -19  -21   17 o  117.376   13.425  166.853   35.474   0.0000   0.0000  166.853   35.474  ?   ?   117.376   13.425 0.000000 13.42476 
1 1 1  -19  -21   18 o  170.126   9.8525  342.043   38.261   0.0000   0.0000  342.043   38.261  ?   ?   170.126   9.8525 0.000000 9.852531 
1 1 1  -19  -21   19 o   75.352   10.432   68.569   17.537   0.0000   0.0000   68.569   17.537  ?   ?    75.352   10.432 0.000000 10.43201 
1 1 1  -19  -21   20 o   38.630   13.315   17.222   14.294   0.0000   0.0000   17.222   14.294  ?   ?    38.630   13.315 0.000000 13.31466 
1 1 1  -19  -21   21 o   46.888   13.316   28.198   14.981   0.0000   0.0000   28.198   14.981  ?   ?    46.888   13.316 0.000000 13.31616 
1 1 1  -19  -21   22 o  134.776   7.9539  216.673   24.466   0.0000   0.0000  216.673   24.466  ?   ?   134.776   7.9539 0.000000 7.953892 
1 1 1  -19  -21   23 o   81.899   19.562   99.935   36.223   0.0000   0.0000   99.935   36.223  ?   ?    81.899   19.562 0.000000 19.56245 
1 1 1  -19  -21   24 o  126.526   8.0514  193.995   23.232   0.0000   0.0000  193.995   23.232  ?   ?   126.526   8.0514 0.000000 8.051372 
1 1 1  -19  -21   25 o   58.421   11.249   44.893   14.519   0.0000   0.0000   44.893   14.519  ?   ?    58.421   11.249 0.000000 11.24926 
1 1 1  -19  -21   26 o   33.025   12.223   13.306   12.270   0.0000   0.0000   13.306   12.270  ?   ?    33.025   12.223 0.000000 12.22343 
1 1 1  -19  -21   27 o   46.422   14.107   32.389   16.337   0.0000   0.0000   32.389   16.337  ?   ?    46.422   14.107 0.000000 14.10689 
1 1 1  -19  -21   28 o   21.489   9.8390  -3.9023   10.911   0.0000   0.0000  -3.9023   10.911  ?   ?    21.489   9.8390 0.000000 9.839048 
1 1 1  -19  -21   29 o   20.040   9.3531  -6.2740   10.579   0.0000   0.0000  -6.2740   10.579  ?   ?    20.040   9.3531 0.000000 9.353070 
1 1 1  -19  -21   30 o   55.252   9.5982   41.531   11.716   0.0000   0.0000   41.531   11.716  ?   ?    55.252   9.5982 0.000000 9.598207 
1 1 1  -19  -21   31 f   69.139   8.8395   64.479   13.690   0.0000   0.0000   64.479   13.690  ?   ?    69.139   8.8395 0.000000 8.839515 
1 1 1  -19  -21   32 o   57.175   9.7338   46.464   12.301   0.0000   0.0000   46.464   12.301  ?   ?    57.175   9.7338 0.000000 9.733776 
1 1 1  -19  -21   33 o   35.714   16.047   27.330   27.404   0.0000   0.0000   27.330   27.404  ?   ?    35.714   16.047 0.000000 16.04664 
1 1 1  -19  -20    1 o  248.981   8.5548  714.542   48.756  741.221   66.807  684.140   71.317  253.018   11.548  242.764   12.861 10.25426 17.28460 
1 1 1  -19  -20    2 o  548.238   19.699  3536.35  247.173  3536.35  247.173   0.0000   0.0000  548.238   19.699  ?   ?  0.000000 19.69877 
1 1 1  -19  -20    3 f  248.086   11.224  713.111   63.668   0.0000   0.0000  713.111   63.668  ?   ?   248.086   11.224 0.000000 11.22402 
1 1 1  -19  -20    4 o  220.808   10.633  564.907   53.663   0.0000   0.0000  564.907   53.663  ?   ?   220.808   10.633 0.000000 10.63265 
1 1 1  -19  -20    5 o  240.005   8.1038  664.515   44.523   0.0000   0.0000  664.515   44.523  ?   ?   240.005   8.1038 0.000000 8.103798 
1 1 1  -19  -20    6 o  231.731   7.9887  619.672   42.375   0.0000   0.0000  619.672   42.375  ?   ?   231.731   7.9887 0.000000 7.988692 
1 1 1  -19  -20    7 o  136.912   7.1639  216.482   22.407   0.0000   0.0000  216.482   22.407  ?   ?   136.912   7.1639 0.000000 7.163926 
1 1 1  -19  -20    8 o  113.956   7.1433  150.220   18.567   0.0000   0.0000  150.220   18.567  ?   ?   113.956   7.1433 0.000000 7.143305 
1 1 1  -19  -20    9 o   70.202   7.5963   57.515   12.031   0.0000   0.0000   57.515   12.031  ?   ?    70.202   7.5963 0.000000 7.596345 
1 1 1  -19  -20   10 o  421.297   11.073  2067.24  106.854   0.0000   0.0000  2067.24  106.854  ?   ?   421.297   11.073 0.000000 11.07340 
1 1 1  -19  -20   11 o  151.294   11.981  269.116   41.216   0.0000   0.0000  269.116   41.216  ?   ?   151.294   11.981 0.000000 11.98135 
1 1 1  -19  -20   12 o   45.684   15.678   22.999   19.811   0.0000   0.0000   22.999   19.811  ?   ?    45.684   15.678 0.000000 15.67756 
1 1 1  -19  -20   13 o  156.951   7.4652  285.516   26.783   0.0000   0.0000  285.516   26.783  ?   ?   156.951   7.4652 0.000000 7.465239 
1 1 1  -19  -20   14 o  139.186   7.4146  224.766   23.573   0.0000   0.0000  224.766   23.573  ?   ?   139.186   7.4146 0.000000 7.414621 
1 1 1  -19  -20   15 o  141.014   7.6212  231.056   24.545   0.0000   0.0000  231.056   24.545  ?   ?   141.014   7.6212 0.000000 7.621167 
1 1 1  -19  -20   16 o  111.574   9.2835  146.180   23.530   0.0000   0.0000  146.180   23.530  ?   ?   111.574   9.2835 0.000000 9.283499 
1 1 1  -19  -20   17 o  199.257   10.285  467.323   46.821   0.0000   0.0000  467.323   46.821  ?   ?   199.257   10.285 0.000000 10.28496 
1 1 1  -19  -20   18 o  213.721   8.1052  533.033   39.639   0.0000   0.0000  533.033   39.639  ?   ?   213.721   8.1052 0.000000 8.105236 
1 1 1  -19  -20   19 o   40.025   12.664   19.141   13.018   0.0000   0.0000   19.141   13.018  ?   ?    40.025   12.664 0.000000 12.66447 
1 1 1  -19  -20   20 o  123.461   8.3936  179.824   23.615   0.0000   0.0000  179.824   23.615  ?   ?   123.461   8.3936 0.000000 8.393622 
1 1 1  -19  -20   21 o   78.151   10.036   74.048   17.565   0.0000   0.0000   74.048   17.565  ?   ?    78.151   10.036 0.000000 10.03579 
1 1 1  -19  -20   22 o  125.742   8.3557  188.602   23.949   0.0000   0.0000  188.602   23.949  ?   ?   125.742   8.3557 0.000000 8.355705 
1 1 1  -19  -20   23 o  110.188   7.9838  145.385   20.030   0.0000   0.0000  145.385   20.030  ?   ?   110.188   7.9838 0.000000 7.983787 
1 1 1  -19  -20   25 o   46.001   12.436   28.499   13.425   0.0000   0.0000   28.499   13.425  ?   ?    46.001   12.436 0.000000 12.43575 
1 1 1  -19  -20   26 o   37.229   12.433   18.345   12.456   0.0000   0.0000   18.345   12.456  ?   ?    37.229   12.433 0.000000 12.43317 
1 1 1  -19  -20   27 o   45.656   12.490   29.356   13.448   0.0000   0.0000   29.356   13.448  ?   ?    45.656   12.490 0.000000 12.48959 
1 1 1  -19  -20   28 o   26.653   11.083   5.4326   11.176   0.0000   0.0000   5.4326   11.176  ?   ?    26.653   11.083 0.000000 11.08316 
1 1 1  -19  -20   29 o   46.663   12.378   31.956   13.456   0.0000   0.0000   31.956   13.456  ?   ?    46.663   12.378 0.000000 12.37751 
1 1 1  -19  -20   30 f   35.296   11.535   17.944   10.739   0.0000   0.0000   17.944   10.739  ?   ?    35.296   11.535 0.000000 11.53489 
1 1 1  -19  -20   31 o   39.431   11.797   23.655   11.490   0.0000   0.0000   23.655   11.490  ?   ?    39.431   11.797 0.000000 11.79738 
1 1 1  -19  -20   32 o   39.567   11.650   24.394   11.277   0.0000   0.0000   24.394   11.277  ?   ?    39.567   11.650 0.000000 11.64981 
1 1 1  -19  -20   33 o   21.557   9.5005   1.5121   9.1432   0.0000   0.0000   1.5121   9.1432  ?   ?    21.557   9.5005 0.000000 9.500545 
1 1 1  -19  -19    1 o  137.370   7.6394  217.634   23.963  212.883   31.845  223.836   36.383  135.511   10.329  138.784   11.540 -3.273209 15.48735 
1 1 1  -19  -19    2 o  179.804   7.8083  372.554   32.108  369.810   43.280  375.913   47.885  178.736   10.610  180.027   11.666 -1.291061 15.76912 
1 1 1  -19  -19    3 o   95.586   10.535  106.696   22.702  106.696   22.702   0.0000   0.0000   95.586   10.535  ?   ?  0.000000 10.53491 
1 1 1  -19  -19    4 o   65.578   9.7026   50.657   14.147   0.0000   0.0000   50.657   14.147  ?   ?    65.578   9.7026 0.000000 9.702622 
1 1 1  -19  -19    5 o  178.945   9.8069  370.701   40.076   0.0000   0.0000  370.701   40.076  ?   ?   178.945   9.8069 0.000000 9.806881 
1 1 1  -19  -19    6 o  304.752   9.0417  1072.33   63.098   0.0000   0.0000  1072.33   63.098  ?   ?   304.752   9.0417 0.000000 9.041737 
1 1 1  -19  -19    7 o  234.768   8.0082  635.941   43.036   0.0000   0.0000  635.941   43.036  ?   ?   234.768   8.0082 0.000000 8.008189 
1 1 1  -19  -19    8 o  163.524   7.2770  308.610   27.211   0.0000   0.0000  308.610   27.211  ?   ?   163.524   7.2770 0.000000 7.277017 
1 1 1  -19  -19    9 o  236.836   8.0973  648.034   43.898   0.0000   0.0000  648.034   43.898  ?   ?   236.836   8.0973 0.000000 8.097294 
1 1 1  -19  -19   10 o  324.264   9.4438  1218.49   70.126   0.0000   0.0000  1218.49   70.126  ?   ?   324.264   9.4438 0.000000 9.443786 
1 1 1  -19  -19   11 o   70.139   7.5611   57.436   11.966   0.0000   0.0000   57.436   11.966  ?   ?    70.139   7.5611 0.000000 7.561139 
1 1 1  -19  -19   12 o   51.433   15.956   31.405   20.766   0.0000   0.0000   31.405   20.766  ?   ?    51.433   15.956 0.000000 15.95559 
1 1 1  -19  -19   14 o  218.685   7.9389  554.376   39.733   0.0000   0.0000  554.376   39.733  ?   ?   218.685   7.9389 0.000000 7.938907 
1 1 1  -19  -19   15 o   68.978   8.8047   56.117   13.606   0.0000   0.0000   56.117   13.606  ?   ?    68.978   8.8047 0.000000 8.804665 
1 1 1  -19  -19   17 f  172.524   9.8857  349.272   38.935   0.0000   0.0000  349.272   38.935  ?   ?   172.524   9.8857 0.000000 9.885698 
1 1 1  -19  -19   18 o   43.805   13.443   23.070   14.789   0.0000   0.0000   23.070   14.789  ?   ?    43.805   13.443 0.000000 13.44327 
1 1 1  -19  -19   19 o   72.377   9.6521   62.539   15.616   0.0000   0.0000   62.539   15.616  ?   ?    72.377   9.6521 0.000000 9.652050 
1 1 1  -19  -19   20 o  146.577   7.8382  251.703   26.242   0.0000   0.0000  251.703   26.242  ?   ?   146.577   7.8382 0.000000 7.838198 
1 1 1  -19  -19   21 o  109.988   8.5546  143.302   21.400   0.0000   0.0000  143.302   21.400  ?   ?   109.988   8.5546 0.000000 8.554629 
1 1 1  -19  -19   22 o   89.251   8.3925   95.039   16.970   0.0000   0.0000   95.039   16.970  ?   ?    89.251   8.3925 0.000000 8.392503 
1 1 1  -19  -19   23 o   31.476   11.826   9.9264   11.569   0.0000   0.0000   9.9264   11.569  ?   ?    31.476   11.826 0.000000 11.82557 
1 1 1  -19  -19   24 o   69.264   18.080   69.336   29.010   0.0000   0.0000   69.336   29.010  ?   ?    69.264   18.080 0.000000 18.07998 
1 1 1  -19  -19   25 o   64.999   18.065   63.241   27.884   0.0000   0.0000   63.241   27.884  ?   ?    64.999   18.065 0.000000 18.06484 
1 1 1  -19  -19   26 o   55.730   11.359   40.868   14.020   0.0000   0.0000   40.868   14.020  ?   ?    55.730   11.359 0.000000 11.35934 
1 1 1  -19  -19   27 o   41.370   11.733   23.323   11.639   0.0000   0.0000   23.323   11.639  ?   ?    41.370   11.733 0.000000 11.73331 
1 1 1  -19  -19   28 o   37.750   13.331   19.848   14.378   0.0000   0.0000   19.848   14.378  ?   ?    37.750   13.331 0.000000 13.33053 
1 1 1  -19  -19   29 o   38.905   13.581   22.302   14.893   0.0000   0.0000   22.302   14.893  ?   ?    38.905   13.581 0.000000 13.58070 
1 1 1  -19  -19   30 o   32.803   11.569   14.713   10.826   0.0000   0.0000   14.713   10.826  ?   ?    32.803   11.569 0.000000 11.56877 
1 1 1  -19  -19   31 o   18.941   8.6764  -3.3243   8.4991   0.0000   0.0000  -3.3243   8.4991  ?   ?    18.941   8.6764 0.000000 8.676417 
1 1 1  -19  -19   32 o   29.863   11.010   12.424   9.9372   0.0000   0.0000   12.424   9.9372  ?   ?    29.863   11.010 0.000000 11.00962 
1 1 1  -19  -19   33 o   26.660   10.645   8.6558   9.8164   0.0000   0.0000   8.6558   9.8164  ?   ?    26.660   10.645 0.000000 10.64487 
1 1 1  -19  -18    1 o  337.490   9.8282  1312.48   75.958  1305.91  105.742  1319.50  109.182  335.791   13.766  337.440   14.146 -1.648926 19.73814 
1 1 1  -19  -18    2 o  118.929   7.7188  163.288   20.931  169.154   27.524  155.245   32.230  120.765   10.033  115.285   12.389 5.479210 15.94213 
1 1 1  -19  -18    3 o  112.666   7.7565  146.664   19.911  149.814   26.060  142.245   30.864  113.564   10.116  110.253   12.427 3.310837 16.02404 
1 1 1  -19  -18    4 o  108.575   10.290  137.173   25.305  137.173   25.305   0.0000   0.0000  108.575   10.290  ?   ?  0.000000 10.28962 
1 1 1  -19  -18    6 o  109.659   9.1400  139.602   22.768   0.0000   0.0000  139.602   22.768  ?   ?   109.659   9.1400 0.000000 9.140035 
1 1 1  -19  -18    7 o  230.449   8.0015  612.470   42.207   0.0000   0.0000  612.470   42.207  ?   ?   230.449   8.0015 0.000000 8.001544 
1 1 1  -19  -18    8 o  116.623   7.1438  157.148   19.008   0.0000   0.0000  157.148   19.008  ?   ?   116.623   7.1438 0.000000 7.143837 
1 1 1  -19  -18    9 o  162.465   7.2404  304.610   26.899   0.0000   0.0000  304.610   26.899  ?   ?   162.465   7.2404 0.000000 7.240417 
1 1 1  -19  -18   10 o  200.815   7.5454  465.609   34.674   0.0000   0.0000  465.609   34.674  ?   ?   200.815   7.5454 0.000000 7.545415 
1 1 1  -19  -18   11 o   58.681   8.1478   40.510   10.665   0.0000   0.0000   40.510   10.665  ?   ?    58.681   8.1478 0.000000 8.147804 
1 1 1  -19  -18   12 o  132.967   7.2347  204.581   21.970   0.0000   0.0000  204.581   21.970  ?   ?   132.967   7.2347 0.000000 7.234744 
1 1 1  -19  -18   13 o  187.714   12.175  413.714   52.111   0.0000   0.0000  413.714   52.111  ?   ?   187.714   12.175 0.000000 12.17532 
1 1 1  -19  -18   14 o   76.957   14.650   72.166   24.901   0.0000   0.0000   72.166   24.901  ?   ?    76.957   14.650 0.000000 14.64992 
1 1 1  -19  -18   16 o  123.180   7.2844  176.121   20.478   0.0000   0.0000  176.121   20.478  ?   ?   123.180   7.2844 0.000000 7.284366 
1 1 1  -19  -18   17 o  205.244   7.7797  489.167   36.538   0.0000   0.0000  489.167   36.538  ?   ?   205.244   7.7797 0.000000 7.779734 
1 1 1  -19  -18   18 o   70.507   11.645   60.044   18.166   0.0000   0.0000   60.044   18.166  ?   ?    70.507   11.645 0.000000 11.64496 
1 1 1  -19  -18   19 o  148.799   9.7025  260.548   32.916   0.0000   0.0000  260.548   32.916  ?   ?   148.799   9.7025 0.000000 9.702522 
1 1 1  -19  -18   20 o  106.465   8.1891  133.134   19.833   0.0000   0.0000  133.134   19.833  ?   ?   106.465   8.1891 0.000000 8.189051 
1 1 1  -19  -18   21 o  198.956   8.1140  464.605   36.930   0.0000   0.0000  464.605   36.930  ?   ?   198.956   8.1140 0.000000 8.113985 
1 1 1  -19  -18   22 o  156.490   7.8310  288.514   28.004   0.0000   0.0000  288.514   28.004  ?   ?   156.490   7.8310 0.000000 7.831034 
1 1 1  -19  -18   23 o  118.032   7.9749  165.553   21.452   0.0000   0.0000  165.553   21.452  ?   ?   118.032   7.9749 0.000000 7.974854 
1 1 1  -19  -18   24 o   66.141   9.8029   53.981   14.414   0.0000   0.0000   53.981   14.414  ?   ?    66.141   9.8029 0.000000 9.802925 
1 1 1  -19  -18   25 o   85.556   16.907  103.053   31.984   0.0000   0.0000  103.053   31.984  ?   ?    85.556   16.907 0.000000 16.90724 
1 1 1  -19  -18   26 o   44.465   17.012   26.044   24.206   0.0000   0.0000   26.044   24.206  ?   ?    44.465   17.012 0.000000 17.01245 
1 1 1  -19  -18   27 o  107.060   8.4412  141.339   20.550   0.0000   0.0000  141.339   20.550  ?   ?   107.060   8.4412 0.000000 8.441243 
1 1 1  -19  -18   28 o   27.059   11.219   5.2155   11.403   0.0000   0.0000   5.2155   11.403  ?   ?    27.059   11.219 0.000000 11.21872 
1 1 1  -19  -18   29 o   48.589   13.576   34.989   15.704   0.0000   0.0000   34.989   15.704  ?   ?    48.589   13.576 0.000000 13.57632 
1 1 1  -19  -18   30 o   56.151   13.273   46.630   16.814   0.0000   0.0000   46.630   16.814  ?   ?    56.151   13.273 0.000000 13.27278 
1 1 1  -19  -18   31 o   28.973   11.129   10.189   10.385   0.0000   0.0000   10.189   10.385  ?   ?    28.973   11.129 0.000000 11.12869 
1 1 1  -19  -18   32 o   45.361   11.155   30.097   11.518   0.0000   0.0000   30.097   11.518  ?   ?    45.361   11.155 0.000000 11.15536 
1 1 1  -19  -18   33 o   40.102   11.431   24.505   11.018   0.0000   0.0000   24.505   11.018  ?   ?    40.102   11.431 0.000000 11.43054 
1 1 1  -19  -17    1 o  451.113   11.851  2347.44  122.449  2275.94  171.509  2421.78  174.880  442.729   16.930  456.781   16.729 -14.05209 23.80065 
1 1 1  -19  -17    2 o   76.038   8.7510   67.366   14.976   77.245   19.076   51.493   24.180   81.232   10.488   65.372   16.214 15.85998 19.31054 
1 1 1  -19  -17    3 f  216.525   8.1163  539.859   40.216  503.778   54.858  581.776   59.129  208.660   11.513  224.273   11.539 -15.61215 16.30058 
1 1 1  -19  -17    4 o  173.196   7.7556  345.622   30.715  328.145   41.338  367.161   45.893  168.340   10.768  178.017   11.304 -9.676804 15.61220 
1 1 1  -19  -17    5 o  246.199   11.711  701.914   65.908  701.914   65.908   0.0000   0.0000  246.199   11.711  ?   ?  0.000000 11.71121 
1 1 1  -19  -17    6 o  127.929   10.280  190.060   29.893  190.060   29.893   0.0000   0.0000  127.929   10.280  ?   ?  0.000000 10.27957 
1 1 1  -19  -17    7 o  526.450   13.266  3218.38  159.980   0.0000   0.0000  3218.38  159.980  ?   ?   526.450   13.266 0.000000 13.26644 
1 1 1  -19  -17    8 o  101.104   7.1936  118.222   16.564   0.0000   0.0000  118.222   16.564  ?   ?   101.104   7.1936 0.000000 7.193562 
1 1 1  -19  -17    9 o  184.898   7.4490  394.318   31.509   0.0000   0.0000  394.318   31.509  ?   ?   184.898   7.4490 0.000000 7.448990 
1 1 1  -19  -17   10 o  196.136   7.5801  443.971   34.018   0.0000   0.0000  443.971   34.018  ?   ?   196.136   7.5801 0.000000 7.580116 
1 1 1  -19  -17   11 o  254.272   8.5719  747.608   49.895   0.0000   0.0000  747.608   49.895  ?   ?   254.272   8.5719 0.000000 8.571900 
1 1 1  -19  -17   12 o  132.347   7.1183  202.520   21.517   0.0000   0.0000  202.520   21.517  ?   ?   132.347   7.1183 0.000000 7.118345 
1 1 1  -19  -17   13 o  144.691   7.1990  242.132   23.804   0.0000   0.0000  242.132   23.804  ?   ?   144.691   7.1990 0.000000 7.198989 
1 1 1  -19  -17   14 o  388.260   16.188  1793.08  143.767   0.0000   0.0000  1793.08  143.767  ?   ?   388.260   16.188 0.000000 16.18798 
1 1 1  -19  -17   15 o  167.609   12.160  330.685   46.405   0.0000   0.0000  330.685   46.405  ?   ?   167.609   12.160 0.000000 12.15999 
1 1 1  -19  -17   16 o  180.408   7.6756  377.259   31.672   0.0000   0.0000  377.259   31.672  ?   ?   180.408   7.6756 0.000000 7.675629 
1 1 1  -19  -17   17 f   95.513   7.8115  106.380   16.955   0.0000   0.0000  106.380   16.955  ?   ?    95.513   7.8115 0.000000 7.811548 
1 1 1  -19  -17   18 o  253.874   8.7753  751.005   50.995   0.0000   0.0000  751.005   50.995  ?   ?   253.874   8.7753 0.000000 8.775350 
1 1 1  -19  -17   19 o   80.561   10.770   77.521   19.393   0.0000   0.0000   77.521   19.393  ?   ?    80.561   10.770 0.000000 10.77011 
1 1 1  -19  -17   20 o   22.289   10.164  -6.9041   11.489   0.0000   0.0000  -6.9041   11.489  ?   ?    22.289   10.164 0.000000 10.16363 
1 1 1  -19  -17   21 o   50.944   11.423   32.066   13.011   0.0000   0.0000   32.066   13.011  ?   ?    50.944   11.423 0.000000 11.42330 
1 1 1  -19  -17   22 o   75.105   8.4453   67.144   14.289   0.0000   0.0000   67.144   14.289  ?   ?    75.105   8.4453 0.000000 8.445306 
1 1 1  -19  -17   23 o  117.104   7.9733  162.480   21.277   0.0000   0.0000  162.480   21.277  ?   ?   117.104   7.9733 0.000000 7.973259 
1 1 1  -19  -17   24 o   84.459   16.465   96.027   30.734   0.0000   0.0000   96.027   30.734  ?   ?    84.459   16.465 0.000000 16.46523 
1 1 1  -19  -17   25 o   49.406   11.255   31.350   12.462   0.0000   0.0000   31.350   12.462  ?   ?    49.406   11.255 0.000000 11.25505 
1 1 1  -19  -17   26 o   33.430   14.540   3.4094   20.797   0.0000   0.0000   3.4094   20.797  ?   ?    33.430   14.540 0.000000 14.53978 
1 1 1  -19  -17   27 o   45.120   16.837   28.284   23.371   0.0000   0.0000   28.284   23.371  ?   ?    45.120   16.837 0.000000 16.83730 
1 1 1  -19  -17   28 o   44.799   11.230   27.007   11.510   0.0000   0.0000   27.007   11.510  ?   ?    44.799   11.230 0.000000 11.23038 
1 1 1  -19  -17   29 o   50.784   11.802   35.670   13.477   0.0000   0.0000   35.670   13.477  ?   ?    50.784   11.802 0.000000 11.80159 
1 1 1  -19  -17   30 o   79.292   11.361   85.640   20.063   0.0000   0.0000   85.640   20.063  ?   ?    79.292   11.361 0.000000 11.36134 
1 1 1  -19  -17   31 f   37.672   13.321   20.934   14.361   0.0000   0.0000   20.934   14.361  ?   ?    37.672   13.321 0.000000 13.32126 
1 1 1  -19  -17   32 o   9.7941   4.9456 -16.6225   5.2967   0.0000   0.0000 -16.6225   5.2967  ?   ?    9.7941   4.9456 0.000000 4.945595 
1 1 1  -19  -17   33 o   21.049   9.2244   0.9798   8.5088   0.0000   0.0000   0.9798   8.5088  ?   ?    21.049   9.2244 0.000000 9.224436 
1 1 1  -19  -16    1 o  120.108   11.233  167.521   30.571   0.0000   0.0000  167.521   30.571  ?   ?   120.108   11.233 0.000000 11.23341 
1 1 1  -19  -16    2 o  268.545   8.7110  829.933   53.556  754.346   73.915  913.473   77.706  255.430   12.662  281.245   12.081 -25.81520 17.50077 
1 1 1  -19  -16    3 o  171.257   7.5830  337.664   29.697  294.063   40.386  388.993   43.819  159.364   11.124  183.493   10.460 -24.12827 15.26983 
1 1 1  -19  -16    4 o  564.887   14.172  3695.06  183.373  3707.90  257.409  3681.82  261.293  563.064   19.974  560.863   20.356 2.201660 28.51856 
1 1 1  -19  -16    5 o  211.428   8.0961  514.905   39.168  521.425   53.374  507.295   57.659  212.327   11.003  209.231   12.072 3.096436 16.33409 
1 1 1  -19  -16    6 o  201.939   10.920  472.026   50.364  472.026   50.364   0.0000   0.0000  201.939   10.920  ?   ?  0.000000 10.91987 
1 1 1  -19  -16    7 o   34.973   12.624   11.820   12.966   11.820   12.966   0.0000   0.0000   34.973   12.624  ?   ?  0.000000 12.62446 
1 1 1  -19  -16    8 o  328.370   13.165  1253.02   98.898   0.0000   0.0000  1253.02   98.898  ?   ?   328.370   13.165 0.000000 13.16452 
1 1 1  -19  -16    9 o  241.599   8.1719  673.265   45.195   0.0000   0.0000  673.265   45.195  ?   ?   241.599   8.1719 0.000000 8.171925 
1 1 1  -19  -16   10 o  227.505   7.9527  597.180   41.413   0.0000   0.0000  597.180   41.413  ?   ?   227.505   7.9527 0.000000 7.952707 
1 1 1  -19  -16   11 o  261.425   11.472  794.736   68.586   0.0000   0.0000  794.736   68.586  ?   ?   261.425   11.472 0.000000 11.47217 
1 1 1  -19  -16   12 o   89.640   7.1105   93.169   14.492   0.0000   0.0000   93.169   14.492  ?   ?    89.640   7.1105 0.000000 7.110535 
1 1 1  -19  -16   13 o  271.142   13.307  862.185   82.464   0.0000   0.0000  862.185   82.464  ?   ?   271.142   13.307 0.000000 13.30747 
1 1 1  -19  -16   14 o  134.081   9.0647  209.156   27.698   0.0000   0.0000  209.156   27.698  ?   ?   134.081   9.0647 0.000000 9.064651 
1 1 1  -19  -16   15 o  208.291   12.434  509.695   59.102   0.0000   0.0000  509.695   59.102  ?   ?   208.291   12.434 0.000000 12.43404 
1 1 1  -19  -16   16 o  141.371   12.241  235.833   39.281   0.0000   0.0000  235.833   39.281  ?   ?   141.371   12.241 0.000000 12.24117 
1 1 1  -19  -16   17 o  240.071   8.5008  669.279   46.710   0.0000   0.0000  669.279   46.710  ?   ?   240.071   8.5008 0.000000 8.500794 
1 1 1  -19  -16   18 o  146.095   7.6401  247.932   25.499   0.0000   0.0000  247.932   25.499  ?   ?   146.095   7.6401 0.000000 7.640101 
1 1 1  -19  -16   19 f  159.318   7.6537  295.075   27.872   0.0000   0.0000  295.075   27.872  ?   ?   159.318   7.6537 0.000000 7.653695 
1 1 1  -19  -16   20 o  200.027   10.253  471.166   46.858   0.0000   0.0000  471.166   46.858  ?   ?   200.027   10.253 0.000000 10.25290 
1 1 1  -19  -16   21 o   76.324   10.668   70.080   18.157   0.0000   0.0000   70.080   18.157  ?   ?    76.324   10.668 0.000000 10.66849 
1 1 1  -19  -16   22 o  151.237   7.7388  268.159   26.741   0.0000   0.0000  268.159   26.741  ?   ?   151.237   7.7388 0.000000 7.738799 
1 1 1  -19  -16   23 o  113.529   7.9126  152.283   20.464   0.0000   0.0000  152.283   20.464  ?   ?   113.529   7.9126 0.000000 7.912607 
1 1 1  -19  -16   24 o   61.016   10.124   45.895   13.665   0.0000   0.0000   45.895   13.665  ?   ?    61.016   10.124 0.000000 10.12416 
1 1 1  -19  -16   25 o   28.577   11.088   7.2108   10.385   0.0000   0.0000   7.2108   10.385  ?   ?    28.577   11.088 0.000000 11.08782 
1 1 1  -19  -16   26 o   65.170   9.3768   52.588   13.606   0.0000   0.0000   52.588   13.606  ?   ?    65.170   9.3768 0.000000 9.376805 
1 1 1  -19  -16   27 o   50.604   17.118   37.373   23.605   0.0000   0.0000   37.373   23.605  ?   ?    50.604   17.118 0.000000 17.11761 
1 1 1  -19  -16   28 o   54.688   17.612   46.906   25.089   0.0000   0.0000   46.906   25.089  ?   ?    54.688   17.612 0.000000 17.61231 
1 1 1  -19  -16   29 o   29.069   11.024   9.3553   10.107   0.0000   0.0000   9.3553   10.107  ?   ?    29.069   11.024 0.000000 11.02391 
1 1 1  -19  -16   30 o   30.375   11.647   10.656   11.362   0.0000   0.0000   10.656   11.362  ?   ?    30.375   11.647 0.000000 11.64702 
1 1 1  -19  -16   31 o   52.012   13.403   40.210   16.081   0.0000   0.0000   40.210   16.081  ?   ?    52.012   13.403 0.000000 13.40294 
1 1 1  -19  -16   32 o   20.158   9.1358  -2.4020   9.1082   0.0000   0.0000  -2.4020   9.1082  ?   ?    20.158   9.1358 0.000000 9.135787 
1 1 1  -19  -16   33 o   32.093   14.292   9.8410   21.228   0.0000   0.0000   9.8410   21.228  ?   ?    32.093   14.292 0.000000 14.29208 
1 1 1  -19  -16   34 o   50.707   10.678   36.819   12.019   0.0000   0.0000   36.819   12.019  ?   ?    50.707   10.678 0.000000 10.67760 
1 1 1  -19  -15    1 o  458.340   17.160  2433.29  179.987   0.0000   0.0000  2433.29  179.987  ?   ?   458.340   17.160 0.000000 17.16018 
1 1 1  -19  -15    2 f  201.409   7.8084  466.645   35.984  485.944   49.910  445.751   51.930  205.227   10.645  196.411   11.585 8.816330 15.73261 
1 1 1  -19  -15    3 o  571.345   14.207  3770.77  186.084  3628.28  261.589  3916.73  264.766  557.770   20.493  579.803   19.949 -22.03333 28.59964 
1 1 1  -19  -15    4 o  352.026   10.035  1427.71   80.901  1270.35  112.441  1596.61  116.489  331.021   14.855  371.478   13.702 -40.45706 20.20973 
1 1 1  -19  -15    5 o  258.574   8.5998  769.926   50.906  733.243   70.410  810.100   73.684  251.731   12.238  264.636   12.179 -12.90479 17.26493 
1 1 1  -19  -15    6 o  235.820   8.3778  640.602   45.219  629.271   61.911  653.558   66.202  233.189   11.618  237.542   12.198 -4.353790 16.84542 
1 1 1  -19  -15    7 o  180.225   10.635  376.068   43.746  376.068   43.746   0.0000   0.0000  180.225   10.635  ?   ?  0.000000 10.63540 
1 1 1  -19  -15    8 o  200.318   10.938  464.886   50.041  464.886   50.041   0.0000   0.0000  200.318   10.938  ?   ?  0.000000 10.93847 
1 1 1  -19  -15    9 o  199.655   7.6913  459.510   35.137   0.0000   0.0000  459.510   35.137  ?   ?   199.655   7.6913 0.000000 7.691318 
1 1 1  -19  -15   10 o  302.451   9.1406  1056.33   63.304   0.0000   0.0000  1056.33   63.304  ?   ?   302.451   9.1406 0.000000 9.140592 
1 1 1  -19  -15   11 o  128.749   7.1917  191.452   21.142   0.0000   0.0000  191.452   21.142  ?   ?   128.749   7.1917 0.000000 7.191707 
1 1 1  -19  -15   12 o  244.031   12.693  695.196   70.766   0.0000   0.0000  695.196   70.766  ?   ?   244.031   12.693 0.000000 12.69339 
1 1 1  -19  -15   13 o   67.615   9.1043   53.803   13.754   0.0000   0.0000   53.803   13.754  ?   ?    67.615   9.1043 0.000000 9.104255 
1 1 1  -19  -15   14 o  218.660   7.9540  552.914   39.804   0.0000   0.0000  552.914   39.804  ?   ?   218.660   7.9540 0.000000 7.953997 
1 1 1  -19  -15   15 o  184.854   7.5329  395.223   31.855   0.0000   0.0000  395.223   31.855  ?   ?   184.854   7.5329 0.000000 7.532852 
1 1 1  -19  -15   16 f  159.823   12.091  300.395   43.970   0.0000   0.0000  300.395   43.970  ?   ?   159.823   12.091 0.000000 12.09060 
1 1 1  -19  -15   17 o   89.525   13.906   96.615   27.614   0.0000   0.0000   96.615   27.614  ?   ?    89.525   13.906 0.000000 13.90591 
1 1 1  -19  -15   18 f   51.823   10.201   32.373   11.687   0.0000   0.0000   32.373   11.687  ?   ?    51.823   10.201 0.000000 10.20055 
1 1 1  -19  -15   19 o  133.895   7.1503  208.077   21.868   0.0000   0.0000  208.077   21.868  ?   ?   133.895   7.1503 0.000000 7.150305 
1 1 1  -19  -15   20 o  115.619   7.8328  155.936   20.638   0.0000   0.0000  155.936   20.638  ?   ?   115.619   7.8328 0.000000 7.832829 
1 1 1  -19  -15   21 o  114.588   9.1680  154.659   23.882   0.0000   0.0000  154.659   23.882  ?   ?   114.588   9.1680 0.000000 9.168002 
1 1 1  -19  -15   22 o  147.581   9.3891  257.425   31.601   0.0000   0.0000  257.425   31.601  ?   ?   147.581   9.3891 0.000000 9.389117 
1 1 1  -19  -15   23 o   32.537   11.736   11.091   11.203   0.0000   0.0000   11.091   11.203  ?   ?    32.537   11.736 0.000000 11.73616 
1 1 1  -19  -15   24 o   40.140   12.113   20.076   12.075   0.0000   0.0000   20.076   12.075  ?   ?    40.140   12.113 0.000000 12.11301 
1 1 1  -19  -15   25 o   67.858   9.1488   56.091   13.870   0.0000   0.0000   56.091   13.870  ?   ?    67.858   9.1488 0.000000 9.148815 
1 1 1  -19  -15   26 o   82.468   7.9550   81.883   14.853   0.0000   0.0000   81.883   14.853  ?   ?    82.468   7.9550 0.000000 7.955049 
1 1 1  -19  -15   27 o   59.402   9.9690   44.474   13.095   0.0000   0.0000   44.474   13.095  ?   ?    59.402   9.9690 0.000000 9.969035 
1 1 1  -19  -15   28 o   37.999   15.469   15.103   21.173   0.0000   0.0000   15.103   21.173  ?   ?    37.999   15.469 0.000000 15.46871 
1 1 1  -19  -15   29 f   42.264   16.216   24.914   22.036   0.0000   0.0000   24.914   22.036  ?   ?    42.264   16.216 0.000000 16.21639 
1 1 1  -19  -15   30 o   20.635   9.5117  -5.4673   10.437   0.0000   0.0000  -5.4673   10.437  ?   ?    20.635   9.5117 0.000000 9.511715 
1 1 1  -19  -15   31 o   32.684   11.806   13.836   11.342   0.0000   0.0000   13.836   11.342  ?   ?    32.684   11.806 0.000000 11.80623 
1 1 1  -19  -15   32 o   49.290   13.567   37.142   15.813   0.0000   0.0000   37.142   15.813  ?   ?    49.290   13.567 0.000000 13.56737 
1 1 1  -19  -15   33 f   29.698   11.331   11.295   10.718   0.0000   0.0000   11.295   10.718  ?   ?    29.698   11.331 0.000000 11.33085 
1 1 1  -19  -15   34 o   35.335   11.192   18.283   10.164   0.0000   0.0000   18.283   10.164  ?   ?    35.335   11.192 0.000000 11.19209 
1 1 1  -19  -14    1 o  324.268   13.728  1213.61  101.820   0.0000   0.0000  1213.61  101.820  ?   ?   324.268   13.728 0.000000 13.72817 
1 1 1  -19  -14    2 o  340.204   14.140  1337.03  110.039   0.0000   0.0000  1337.03  110.039  ?   ?   340.204   14.140 0.000000 14.14020 
1 1 1  -19  -14    3 o   41.289   13.540   18.842   14.791   0.0000   0.0000   18.842   14.791  ?   ?    41.289   13.540 0.000000 13.53956 
1 1 1  -19  -14    4 o  238.757   8.2898  655.926   45.304  601.485   62.556  715.974   65.699  228.129   12.004  249.023   11.540 -20.89406 16.65118 
1 1 1  -19  -14    5 o  120.442   7.5288  167.329   20.683  152.517   27.074  188.093   32.055  114.616   10.418  127.286   11.096 -12.66960 15.22013 
1 1 1  -19  -14    6 o  120.824   7.7340  168.496   21.309  147.091   28.235  196.819   32.480  112.409   11.102  130.204   10.984 -17.79483 15.61721 
1 1 1  -19  -14    7 o  167.344   7.6560  322.674   29.293  333.617   40.030  310.058   42.980  169.806   10.332  163.484   11.542 6.321808 15.49110 
1 1 1  -19  -14    8 o  242.894   11.691  683.349   64.906  683.349   64.906   0.0000   0.0000  242.894   11.691  ?   ?  0.000000 11.69079 
1 1 1  -19  -14    9 o  315.975   13.327  1159.84   96.319  1159.84   96.319   0.0000   0.0000  315.975   13.327  ?   ?  0.000000 13.32720 
1 1 1  -19  -14   10 o  154.454   7.3168  275.121   25.834   0.0000   0.0000  275.121   25.834  ?   ?   154.454   7.3168 0.000000 7.316820 
1 1 1  -19  -14   11 o  195.667   12.079  445.651   53.916   0.0000   0.0000  445.651   53.916  ?   ?   195.667   12.079 0.000000 12.07875 
1 1 1  -19  -14   12 o  156.330   9.4074  283.390   33.558   0.0000   0.0000  283.390   33.558  ?   ?   156.330   9.4074 0.000000 9.407375 
1 1 1  -19  -14   13 f  110.556   7.1425  141.402   18.005   0.0000   0.0000  141.402   18.005  ?   ?   110.556   7.1425 0.000000 7.142494 
1 1 1  -19  -14   14 o  141.683   7.2421  232.042   23.444   0.0000   0.0000  232.042   23.444  ?   ?   141.683   7.2421 0.000000 7.242066 
1 1 1  -19  -14   15 f  214.810   8.0413  533.830   39.529   0.0000   0.0000  533.830   39.529  ?   ?   214.810   8.0413 0.000000 8.041324 
1 1 1  -19  -14   16 o  271.929   8.8068  857.178   54.828   0.0000   0.0000  857.178   54.828  ?   ?   271.929   8.8068 0.000000 8.806845 
1 1 1  -19  -14   17 o  296.021   14.083  1035.27   95.298   0.0000   0.0000  1035.27   95.298  ?   ?   296.021   14.083 0.000000 14.08340 
1 1 1  -19  -14   18 o  235.472   13.017  654.603   69.993   0.0000   0.0000  654.603   69.993  ?   ?   235.472   13.017 0.000000 13.01686 
1 1 1  -19  -14   19 o   69.225   7.6762   56.168   11.977   0.0000   0.0000   56.168   11.977  ?   ?    69.225   7.6762 0.000000 7.676218 
1 1 1  -19  -14   20 o  164.391   7.5817  313.964   28.495   0.0000   0.0000  313.964   28.495  ?   ?   164.391   7.5817 0.000000 7.581674 
1 1 1  -19  -14   21 o  188.175   7.8419  412.509   33.754   0.0000   0.0000  412.509   33.754  ?   ?   188.175   7.8419 0.000000 7.841893 
1 1 1  -19  -14   22 o   52.763   12.474   34.578   14.849   0.0000   0.0000   34.578   14.849  ?   ?    52.763   12.474 0.000000 12.47437 
1 1 1  -19  -14   23 o   19.766   9.1984  -8.6535   10.114   0.0000   0.0000  -8.6535   10.114  ?   ?    19.766   9.1984 0.000000 9.198391 
1 1 1  -19  -14   24 o   70.572   9.0187   59.952   14.258   0.0000   0.0000   59.952   14.258  ?   ?    70.572   9.0187 0.000000 9.018659 
1 1 1  -19  -14   25 o   20.420   9.0222  -1.9712   8.2949   0.0000   0.0000  -1.9712   8.2949  ?   ?    20.420   9.0222 0.000000 9.022151 
1 1 1  -19  -14   26 o   40.947   11.683   21.468   11.505   0.0000   0.0000   21.468   11.505  ?   ?    40.947   11.683 0.000000 11.68302 
1 1 1  -19  -14   27 o   73.410   10.648   67.885   17.397   0.0000   0.0000   67.885   17.397  ?   ?    73.410   10.648 0.000000 10.64820 
1 1 1  -19  -14   28 o   20.158   9.3600  -7.3375   10.383   0.0000   0.0000  -7.3375   10.383  ?   ?    20.158   9.3600 0.000000 9.360030 
1 1 1  -19  -14   29 o   55.797   18.257   50.056   26.898   0.0000   0.0000   50.056   26.898  ?   ?    55.797   18.257 0.000000 18.25666 
1 1 1  -19  -14   30 f   23.248   11.110 -16.0833   16.663   0.0000   0.0000 -16.0833   16.663  ?   ?    23.248   11.110 0.000000 11.11033 
1 1 1  -19  -14   31 o   42.911   11.801   25.673   11.969   0.0000   0.0000   25.673   11.969  ?   ?    42.911   11.801 0.000000 11.80074 
1 1 1  -19  -14   33 o   16.007   7.6790  -9.4762   8.1263   0.0000   0.0000  -9.4762   8.1263  ?   ?    16.007   7.6790 0.000000 7.678968 
1 1 1  -19  -14   34 o   42.503   11.097   26.133   10.927   0.0000   0.0000   26.133   10.927  ?   ?    42.503   11.097 0.000000 11.09669 
1 1 1  -19  -13    1 o  220.577   11.465  560.961   57.774   0.0000   0.0000  560.961   57.774  ?   ?   220.577   11.465 0.000000 11.46482 
1 1 1  -19  -13    2 o  145.769   10.965  245.728   36.374   0.0000   0.0000  245.728   36.374  ?   ?   145.769   10.965 0.000000 10.96530 
1 1 1  -19  -13    3 o  371.412   14.861  1594.51  126.278   0.0000   0.0000  1594.51  126.278  ?   ?   371.412   14.861 0.000000 14.86111 
1 1 1  -19  -13    4 o  683.573   16.536  5407.41  259.128  5142.64  365.316  5675.53  367.618  662.692   24.087  696.841   23.044 -34.14911 33.33487 
1 1 1  -19  -13    5 o  251.855   8.4532  729.933   48.737  715.669   67.749  745.232   70.164  248.897   11.908  253.967   12.086 -5.070511 16.96689 
1 1 1  -19  -13    6 o  139.722   7.3924  224.937   23.594  215.712   31.758  236.301   35.248  136.489   10.224  142.802   10.848 -6.313370 14.90696 
1 1 1  -19  -13    7 o  102.239   7.9877  120.919   18.573  103.599   24.235  145.568   28.911   94.080   11.474  111.756   11.446 -17.67651 16.20724 
1 1 1  -19  -13    8 o  159.296   7.5957  292.447   27.658  288.208   37.715  297.379   40.680  157.744   10.489  160.139   11.151 -2.394257 15.30901 
1 1 1  -19  -13    9 o  326.761   13.591  1239.92  101.584  1239.92  101.584   0.0000   0.0000  326.761   13.591  ?   ?  0.000000 13.59082 
1 1 1  -19  -13   10 o  129.777   10.303  195.635   30.401  195.635   30.401   0.0000   0.0000  129.777   10.303  ?   ?  0.000000 10.30322 
1 1 1  -19  -13   12 f  108.768   7.2520  136.807   17.979   0.0000   0.0000  136.807   17.979  ?   ?   108.768   7.2520 0.000000 7.251965 
1 1 1  -19  -13   13 o   60.594   8.2299   43.116   11.137   0.0000   0.0000   43.116   11.137  ?   ?    60.594   8.2299 0.000000 8.229927 
1 1 1  -19  -13   14 o   94.423   7.4007  103.405   15.892   0.0000   0.0000  103.405   15.892  ?   ?    94.423   7.4007 0.000000 7.400697 
1 1 1  -19  -13   15 o  152.497   7.3820  268.855   25.730   0.0000   0.0000  268.855   25.730  ?   ?   152.497   7.3820 0.000000 7.381970 
1 1 1  -19  -13   16 o  147.569   7.3580  251.920   24.813   0.0000   0.0000  251.920   24.813  ?   ?   147.569   7.3580 0.000000 7.358005 
1 1 1  -19  -13   17 o  189.785   7.6645  416.790   33.278   0.0000   0.0000  416.790   33.278  ?   ?   189.785   7.6645 0.000000 7.664545 
1 1 1  -19  -13   18 o   39.978   15.022   14.481   18.670   0.0000   0.0000   14.481   18.670  ?   ?    39.978   15.022 0.000000 15.02197 
1 1 1  -19  -13   19 o  105.226   13.067  132.394   30.843   0.0000   0.0000  132.394   30.843  ?   ?   105.226   13.067 0.000000 13.06652 
1 1 1  -19  -13   20 o  201.004   7.6855  468.892   35.349   0.0000   0.0000  468.892   35.349  ?   ?   201.004   7.6855 0.000000 7.685498 
1 1 1  -19  -13   21 o   65.414   9.2293   50.897   13.456   0.0000   0.0000   50.897   13.456  ?   ?    65.414   9.2293 0.000000 9.229321 
1 1 1  -19  -13   22 o   75.896   8.0074   67.849   13.722   0.0000   0.0000   67.849   13.722  ?   ?    75.896   8.0074 0.000000 8.007374 
1 1 1  -19  -13   23 o   49.009   12.456   29.997   14.022   0.0000   0.0000   29.997   14.022  ?   ?    49.009   12.456 0.000000 12.45605 
1 1 1  -19  -13   24 o   37.691   11.745   17.251   11.239   0.0000   0.0000   17.251   11.239  ?   ?    37.691   11.745 0.000000 11.74549 
1 1 1  -19  -13   25 o   77.215   8.2417   71.298   14.363   0.0000   0.0000   71.298   14.363  ?   ?    77.215   8.2417 0.000000 8.241671 
1 1 1  -19  -13   26 o   85.932   8.2678   88.724   16.086   0.0000   0.0000   88.724   16.086  ?   ?    85.932   8.2678 0.000000 8.267751 
1 1 1  -19  -13   27 o   35.267   11.340   15.467   10.404   0.0000   0.0000   15.467   10.404  ?   ?    35.267   11.340 0.000000 11.34032 
1 1 1  -19  -13   28 o   27.135   10.839   5.8824   10.181   0.0000   0.0000   5.8824   10.181  ?   ?    27.135   10.839 0.000000 10.83873 
1 1 1  -19  -13   29 o   29.970   11.539   9.2432   11.183   0.0000   0.0000   9.2432   11.183  ?   ?    29.970   11.539 0.000000 11.53856 
1 1 1  -19  -13   30 o   70.942   17.785   79.683   28.866   0.0000   0.0000   79.683   28.866  ?   ?    70.942   17.785 0.000000 17.78513 
1 1 1  -19  -13   31 o   35.034   14.773   11.704   20.282   0.0000   0.0000   11.704   20.282  ?   ?    35.034   14.773 0.000000 14.77298 
1 1 1  -19  -13   32 o   78.784   9.1865   79.928   16.281   0.0000   0.0000   79.928   16.281  ?   ?    78.784   9.1865 0.000000 9.186480 
1 1 1  -19  -13   33 o   28.747   11.232   9.5134   10.717   0.0000   0.0000   9.5134   10.717  ?   ?    28.747   11.232 0.000000 11.23234 
1 1 1  -19  -13   34 o   26.889   10.682   7.8243   9.8349   0.0000   0.0000   7.8243   9.8349  ?   ?    26.889   10.682 0.000000 10.68161 
1 1 1  -19  -12    1 o  175.508   7.5005  354.146   30.108  339.222   41.911  370.062   43.281  171.486   10.715  179.153   10.586 -7.667297 15.06180 
1 1 1  -19  -12    2 o   43.627   13.316   21.954   14.536   0.0000   0.0000   21.954   14.536  ?   ?    43.627   13.316 0.000000 13.31612 
1 1 1  -19  -12    3 o  159.631   11.011  294.457   40.048   0.0000   0.0000  294.457   40.048  ?   ?   159.631   11.011 0.000000 11.01118 
1 1 1  -19  -12    4 o  260.161   12.405  781.367   73.772   0.0000   0.0000  781.367   73.772  ?   ?   260.161   12.405 0.000000 12.40518 
1 1 1  -19  -12    5 o  395.993   10.847  1806.42   98.380  1743.64  137.980  1871.34  140.309  388.023   15.543  402.078   15.250 -14.05527 21.77491 
1 1 1  -19  -12    6 o  369.241   10.375  1570.90   87.733  1566.65  122.943  1575.31  125.236  367.806   14.610  368.762   14.845 -0.9560242 20.82836 
1 1 1  -19  -12    7 o  326.357   9.6453  1227.14   72.083  1188.68  100.418  1268.03  103.535  320.357   13.705  330.902   13.678 -10.54443 19.36286 
1 1 1  -19  -12    8 o   79.431   8.2921   73.358   14.877   66.706   19.847   81.889   22.477   75.107   11.925   83.359   12.117 -8.251488 17.00041 
1 1 1  -19  -12    9 o  163.983   7.7432  309.978   29.026  300.144   39.164  321.963   43.236  160.942   10.675  166.593   11.390 -5.650665 15.61051 
1 1 1  -19  -12   10 o  367.422   14.642  1570.93  123.081  1570.93  123.081   0.0000   0.0000  367.422   14.642  ?   ?  0.000000 14.64187 
1 1 1  -19  -12   11 o  306.423   13.202  1091.41   92.522  1091.41   92.522   0.0000   0.0000  306.423   13.202  ?   ?  0.000000 13.20210 
1 1 1  -19  -12   12 f   42.616   7.9706   21.594   7.5007   0.0000   0.0000   21.594   7.5007  ?   ?    42.616   7.9706 0.000000 7.970594 
1 1 1  -19  -12   13 o  235.769   8.0662  641.590   43.533   0.0000   0.0000  641.590   43.533  ?   ?   235.769   8.0662 0.000000 8.066240 
1 1 1  -19  -12   14 o  300.365   9.1861  1043.78   63.179   0.0000   0.0000  1043.78   63.179  ?   ?   300.365   9.1861 0.000000 9.186126 
1 1 1  -19  -12   15 o  201.057   7.7629  467.087   35.713   0.0000   0.0000  467.087   35.713  ?   ?   201.057   7.7629 0.000000 7.762909 
1 1 1  -19  -12   16 o  281.128   8.9968  915.560   57.907   0.0000   0.0000  915.560   57.907  ?   ?   281.128   8.9968 0.000000 8.996799 
1 1 1  -19  -12   17 o  197.863   7.5748  452.696   34.295   0.0000   0.0000  452.696   34.295  ?   ?   197.863   7.5748 0.000000 7.574841 
1 1 1  -19  -12   18 o  206.189   12.519  499.829   58.896   0.0000   0.0000  499.829   58.896  ?   ?   206.189   12.519 0.000000 12.51909 
1 1 1  -19  -12   19 o  323.130   14.816  1241.08  109.460   0.0000   0.0000  1241.08  109.460  ?   ?   323.130   14.816 0.000000 14.81618 
1 1 1  -19  -12   20 o  192.571   12.616  438.727   55.389   0.0000   0.0000  438.727   55.389  ?   ?   192.571   12.616 0.000000 12.61632 
1 1 1  -19  -12   21 o  175.560   7.5394  358.101   30.273   0.0000   0.0000  358.101   30.273  ?   ?   175.560   7.5394 0.000000 7.539438 
1 1 1  -19  -12   22 o   63.063   9.5188   47.572   13.333   0.0000   0.0000   47.572   13.333  ?   ?    63.063   9.5188 0.000000 9.518777 
1 1 1  -19  -12   23 o  124.130   9.3908  182.304   26.524   0.0000   0.0000  182.304   26.524  ?   ?   124.130   9.3908 0.000000 9.390819 
1 1 1  -19  -12   24 o  137.938   9.5032  226.501   29.867   0.0000   0.0000  226.501   29.867  ?   ?   137.938   9.5032 0.000000 9.503181 
1 1 1  -19  -12   25 o  158.475   7.8748  296.673   28.519   0.0000   0.0000  296.673   28.519  ?   ?   158.475   7.8748 0.000000 7.874803 
1 1 1  -19  -12   26 o   58.359   9.9736   42.121   12.864   0.0000   0.0000   42.121   12.864  ?   ?    58.359   9.9736 0.000000 9.973623 
1 1 1  -19  -12   27 o   33.708   11.347   13.640   10.373   0.0000   0.0000   13.640   10.373  ?   ?    33.708   11.347 0.000000 11.34748 
1 1 1  -19  -12   28 o   48.163   10.671   29.821   11.472   0.0000   0.0000   29.821   11.472  ?   ?    48.163   10.671 0.000000 10.67123 
1 1 1  -19  -12   29 o   86.071   8.6293   91.258   16.797   0.0000   0.0000   91.258   16.797  ?   ?    86.071   8.6293 0.000000 8.629323 
1 1 1  -19  -12   32 f   28.340   11.194   8.1747   10.743   0.0000   0.0000   8.1747   10.743  ?   ?    28.340   11.194 0.000000 11.19381 
1 1 1  -19  -12   33 o   34.269   11.860   16.264   11.346   0.0000   0.0000   16.264   11.346  ?   ?    34.269   11.860 0.000000 11.85988 
1 1 1  -19  -12   34 o   48.236   11.755   33.622   12.877   0.0000   0.0000   33.622   12.877  ?   ?    48.236   11.755 0.000000 11.75450 
1 1 1  -19  -11    1 o  301.636   9.1702  1045.57   63.337  1039.19   88.966  1052.13   90.190  300.330   12.952  302.185   13.050 -1.855103 18.38661 
1 1 1  -19  -11    2 o  160.463   7.3419  296.107   26.936  296.561   37.732  295.635   38.465  160.329   10.321  160.055   10.542 0.2738953 14.75294 
1 1 1  -19  -11    3 o  212.423   11.297  520.370   54.814   0.0000   0.0000  520.370   54.814  ?   ?   212.423   11.297 0.000000 11.29675 
1 1 1  -19  -11    4 o  123.752   10.510  177.365   29.534   0.0000   0.0000  177.365   29.534  ?   ?   123.752   10.510 0.000000 10.50998 
1 1 1  -19  -11    5 o   27.314   11.929  -3.0571   14.125   0.0000   0.0000  -3.0571   14.125  ?   ?    27.314   11.929 0.000000 11.92947 
1 1 1  -19  -11    6 o  235.881   8.2947  640.220   44.784  623.553   62.174  658.190   64.560  232.341   11.711  238.703   11.835 -6.362259 16.64957 
1 1 1  -19  -11    7 o  395.134   10.846  1800.06   98.152  1743.54  137.521  1858.75  140.132  387.702   15.504  400.389   15.295 -12.68671 21.77896 
1 1 1  -19  -11    8 o  558.716   14.001  3614.35  179.181  3367.07  251.827  3867.90  255.003  536.163   20.526  575.380   19.360 -39.21710 28.21608 
1 1 1  -19  -11    9 o  208.167   11.123  501.447   52.888  501.447   52.888   0.0000   0.0000  208.167   11.123  ?   ?  0.000000 11.12316 
1 1 1  -19  -11   10 o  276.871   12.478  888.654   78.998  888.654   78.998   0.0000   0.0000  276.871   12.478  ?   ?  0.000000 12.47837 
1 1 1  -19  -11   11 o  102.629   10.853  122.998   25.147  122.998   25.147   0.0000   0.0000  102.629   10.853  ?   ?  0.000000 10.85281 
1 1 1  -19  -11   13 o  139.382   7.2491  224.266   23.083   0.0000   0.0000  224.266   23.083  ?   ?   139.382   7.2491 0.000000 7.249072 
1 1 1  -19  -11   14 o  255.799   8.4176  755.844   49.294   0.0000   0.0000  755.844   49.294  ?   ?   255.799   8.4176 0.000000 8.417638 
1 1 1  -19  -11   15 o  212.134   7.9424  519.911   38.556   0.0000   0.0000  519.911   38.556  ?   ?   212.134   7.9424 0.000000 7.942379 
1 1 1  -19  -11   16 o  239.955   8.1339  665.691   44.678   0.0000   0.0000  665.691   44.678  ?   ?   239.955   8.1339 0.000000 8.133859 
1 1 1  -19  -11   17 o   44.666   9.5903   23.993   9.5264   0.0000   0.0000   23.993   9.5264  ?   ?    44.666   9.5903 0.000000 9.590276 
1 1 1  -19  -11   18 o  235.999   10.848  649.814   58.531   0.0000   0.0000  649.814   58.531  ?   ?   235.999   10.848 0.000000 10.84782 
1 1 1  -19  -11   19 o  164.967   12.281  320.670   46.110   0.0000   0.0000  320.670   46.110  ?   ?   164.967   12.281 0.000000 12.28079 
1 1 1  -19  -11   20 o  126.503   12.590  190.013   36.028   0.0000   0.0000  190.013   36.028  ?   ?   126.503   12.590 0.000000 12.59015 
1 1 1  -19  -11   21 o  170.885   7.4118  338.943   28.966   0.0000   0.0000  338.943   28.966  ?   ?   170.885   7.4118 0.000000 7.411762 
1 1 1  -19  -11   22 o  148.898   7.3362  257.915   24.964   0.0000   0.0000  257.915   24.964  ?   ?   148.898   7.3362 0.000000 7.336228 
1 1 1  -19  -11   23 o   98.705   7.8201  114.301   17.551   0.0000   0.0000  114.301   17.551  ?   ?    98.705   7.8201 0.000000 7.820118 
1 1 1  -19  -11   24 o   13.433   6.6921 -20.8101   8.2142   0.0000   0.0000 -20.8101   8.2142  ?   ?    13.433   6.6921 0.000000 6.692060 
1 1 1  -19  -11   25 o  135.695   9.5380  220.283   29.481   0.0000   0.0000  220.283   29.481  ?   ?   135.695   9.5380 0.000000 9.538030 
1 1 1  -19  -11   26 o   97.886   7.8521  113.991   17.472   0.0000   0.0000  113.991   17.472  ?   ?    97.886   7.8521 0.000000 7.852060 
1 1 1  -19  -11   27 o  171.638   7.8563  351.105   30.830   0.0000   0.0000  351.105   30.830  ?   ?   171.638   7.8563 0.000000 7.856256 
1 1 1  -19  -11   28 o  121.243   7.7413  176.358   21.404   0.0000   0.0000  176.358   21.404  ?   ?   121.243   7.7413 0.000000 7.741317 
1 1 1  -19  -11   29 o   37.330   11.612   18.069   10.990   0.0000   0.0000   18.069   10.990  ?   ?    37.330   11.612 0.000000 11.61179 
1 1 1  -19  -11   31 o   30.980   11.677   10.903   11.300   0.0000   0.0000   10.903   11.300  ?   ?    30.980   11.677 0.000000 11.67678 
1 1 1  -19  -11   32 o   46.956   17.436   35.781   25.005   0.0000   0.0000   35.781   25.005  ?   ?    46.956   17.436 0.000000 17.43634 
1 1 1  -19  -11   33 o   39.649   12.174   22.543   12.126   0.0000   0.0000   22.543   12.126  ?   ?    39.649   12.174 0.000000 12.17364 
1 1 1  -19  -11   34 o   33.483   11.174   15.503   10.061   0.0000   0.0000   15.503   10.061  ?   ?    33.483   11.174 0.000000 11.17422 
1 1 1  -19  -10    1 o  307.051   9.2639  1083.32   65.133  1092.55   91.604  1073.88   92.629  307.992   13.003  305.316   13.266 2.676392 18.57613 
1 1 1  -19  -10    2 o  295.231   9.0840  1001.71   61.408  1017.76   86.264  985.225   87.434  297.218   12.690  292.374   13.078 4.844086 18.22283 
1 1 1  -19  -10    3 o  347.830   9.9638  1391.18   79.368  1383.40  111.599  1399.13  112.898  346.309   14.087  348.262   14.171 -1.952698 19.98091 
1 1 1  -19  -10    4 f  438.347   16.560  2222.04  166.108   0.0000   0.0000  2222.04  166.108  ?   ?   438.347   16.560 0.000000 16.55982 
1 1 1  -19  -10    5 o   77.299   11.595   70.284   19.913   0.0000   0.0000   70.284   19.913  ?   ?    77.299   11.595 0.000000 11.59468 
1 1 1  -19  -10    6 o  135.650   11.026  213.210   33.991   0.0000   0.0000  213.210   33.991  ?   ?   135.650   11.026 0.000000 11.02569 
1 1 1  -19  -10    7 o  369.006   10.394  1568.84   87.839  1514.98  123.132  1624.66  125.344  361.629   14.885  374.580   14.625 -12.95041 20.86719 
1 1 1  -19  -10    8 o  609.030   21.494  4346.60  299.623  4346.60  299.623   0.0000   0.0000  609.030   21.494  ?   ?  0.000000 21.49409 
1 1 1  -19  -10    9 o  272.624   8.8365  856.232   55.153  816.832   76.621  898.598   79.452  265.571   12.622  278.607   12.471 -13.03613 17.74377 
1 1 1  -19  -10   10 o  260.000   8.7389  779.102   52.013  819.314   72.376  736.153   74.799  266.020   11.898  251.884   12.998 14.13684 17.62119 
1 1 1  -19  -10   12 o  197.887   11.040  454.096   49.884  454.096   49.884   0.0000   0.0000  197.887   11.040  ?   ?  0.000000 11.03998 
1 1 1  -19  -10   13 o   78.669   11.418   73.122   19.991   73.122   19.991   0.0000   0.0000   78.669   11.418  ?   ?  0.000000 11.41841 
1 1 1  -19  -10   14 o   35.984   14.511   6.9887   18.433   0.0000   0.0000   6.9887   18.433  ?   ?    35.984   14.511 0.000000 14.51107 
1 1 1  -19  -10   15 o  221.058   7.9985  564.400   40.467   0.0000   0.0000  564.400   40.467  ?   ?   221.058   7.9985 0.000000 7.998522 
1 1 1  -19  -10   16 o  228.565   8.0281  603.724   42.000   0.0000   0.0000  603.724   42.000  ?   ?   228.565   8.0281 0.000000 8.028078 
1 1 1  -19  -10   18 o   39.983   9.0472   19.242   8.0983   0.0000   0.0000   19.242   8.0983  ?   ?    39.983   9.0472 0.000000 9.047202 
1 1 1  -19  -10   19 o  238.933   8.1779  661.409   44.727   0.0000   0.0000  661.409   44.727  ?   ?   238.933   8.1779 0.000000 8.177861 
1 1 1  -19  -10   20 o  256.095   13.433  775.460   78.590   0.0000   0.0000  775.460   78.590  ?   ?   256.095   13.433 0.000000 13.43341 
1 1 1  -19  -10   22 o  123.586   7.3139  177.736   20.629   0.0000   0.0000  177.736   20.629  ?   ?   123.586   7.3139 0.000000 7.313851 
1 1 1  -19  -10   23 o   37.879   9.2892   17.483   8.0036   0.0000   0.0000   17.483   8.0036  ?   ?    37.879   9.2892 0.000000 9.289170 
1 1 1  -19  -10   24 o  138.777   7.4887  225.544   23.736   0.0000   0.0000  225.544   23.736  ?   ?   138.777   7.4887 0.000000 7.488690 
1 1 1  -19  -10   25 o   70.448   10.501   60.560   16.442   0.0000   0.0000   60.560   16.442  ?   ?    70.448   10.501 0.000000 10.50145 
1 1 1  -19  -10   26 o   27.727   11.317   4.4587   11.369   0.0000   0.0000   4.4587   11.369  ?   ?    27.727   11.317 0.000000 11.31689 
1 1 1  -19  -10   27 o   71.879   8.7425   62.634   14.110   0.0000   0.0000   62.634   14.110  ?   ?    71.879   8.7425 0.000000 8.742536 
1 1 1  -19  -10   28 o   85.343   8.1434   87.935   15.739   0.0000   0.0000   87.935   15.739  ?   ?    85.343   8.1434 0.000000 8.143370 
1 1 1  -19  -10   30 o   28.891   11.362   7.8210   11.026   0.0000   0.0000   7.8210   11.026  ?   ?    28.891   11.362 0.000000 11.36209 
1 1 1  -19  -10   31 o   45.423   11.938   28.057   12.591   0.0000   0.0000   28.057   12.591  ?   ?    45.423   11.938 0.000000 11.93775 
1 1 1  -19  -10   32 o   55.331   10.878   40.788   13.306   0.0000   0.0000   40.788   13.306  ?   ?    55.331   10.878 0.000000 10.87811 
1 1 1  -19  -10   33 o   47.005   17.530   37.924   25.327   0.0000   0.0000   37.924   25.327  ?   ?    47.005   17.530 0.000000 17.53032 
1 1 1  -19  -10   34 o   54.416   10.796   40.608   12.993   0.0000   0.0000   40.608   12.993  ?   ?    54.416   10.796 0.000000 10.79635 
1 1 1  -19   -9    1 o  578.950   14.324  3855.24  190.109  3820.99  268.511  3889.66  269.199  575.000   20.403  580.180   20.271 -5.180786 28.76081 
1 1 1  -19   -9    2 o  115.888   7.2426  154.693   19.145  141.020   26.490  169.646   27.701  110.294   10.607  121.124   10.067 -10.82975 14.62419 
1 1 1  -19   -9    3 o  245.551   8.3566  692.989   46.972  716.600   65.872  668.563   67.000  249.402   11.553  240.810   12.176 8.592117 16.78460 
1 1 1  -19   -9    4 o  247.512   11.965  706.410   67.690   0.0000   0.0000  706.410   67.690  ?   ?   247.512   11.965 0.000000 11.96509 
1 1 1  -19   -9    5 o  224.107   11.621  579.506   59.499   0.0000   0.0000  579.506   59.499  ?   ?   224.107   11.621 0.000000 11.62085 
1 1 1  -19   -9    6 o  401.405   15.657  1864.91  143.798   0.0000   0.0000  1864.91  143.798  ?   ?   401.405   15.657 0.000000 15.65689 
1 1 1  -19   -9    7 o  187.481   10.770  406.006   46.092  406.006   46.092   0.0000   0.0000  187.481   10.770  ?   ?  0.000000 10.76960 
1 1 1  -19   -9    8 o  445.944   11.827  2294.91  120.799  2243.80  169.810  2347.26  171.882  439.412   16.889  449.506   16.709 -10.09430 23.75764 
1 1 1  -19   -9    9 o  198.454   7.8850  453.510   35.801  462.383   49.330  443.636   52.038  199.990   10.800  195.744   11.649 4.245651 15.88538 
1 1 1  -19   -9   11 o  265.350   8.8028  811.721   53.473  812.198   74.256  811.207   77.067  264.715   12.270  264.436   12.751 0.2786255 17.69538 
1 1 1  -19   -9   12 o  214.935   11.337  535.554   55.662  535.554   55.662   0.0000   0.0000  214.935   11.337  ?   ?  0.000000 11.33688 
1 1 1  -19   -9   13 f  146.259   10.531  248.528   35.072  248.528   35.072   0.0000   0.0000  146.259   10.531  ?   ?  0.000000 10.53080 
1 1 1  -19   -9   14 o  183.948   11.682  393.898   49.007   0.0000   0.0000  393.898   49.007  ?   ?   183.948   11.682 0.000000 11.68180 
1 1 1  -19   -9   15 o  182.330   7.5072  383.731   31.312   0.0000   0.0000  383.731   31.312  ?   ?   182.330   7.5072 0.000000 7.507227 
1 1 1  -19   -9   16 o  217.722   7.9499  547.622   39.612   0.0000   0.0000  547.622   39.612  ?   ?   217.722   7.9499 0.000000 7.949863 
1 1 1  -19   -9   17 o  235.229   8.2119  639.792   44.215   0.0000   0.0000  639.792   44.215  ?   ?   235.229   8.2119 0.000000 8.211908 
1 1 1  -19   -9   18 o  291.719   8.9997  986.080   60.114   0.0000   0.0000  986.080   60.114  ?   ?   291.719   8.9997 0.000000 8.999742 
1 1 1  -19   -9   19 o  248.324   11.155  720.288   63.337   0.0000   0.0000  720.288   63.337  ?   ?   248.324   11.155 0.000000 11.15457 
1 1 1  -19   -9   20 o  174.890   7.4528  354.211   29.812   0.0000   0.0000  354.211   29.812  ?   ?   174.890   7.4528 0.000000 7.452847 
1 1 1  -19   -9   21 f  243.519   13.430  703.393   74.684   0.0000   0.0000  703.393   74.684  ?   ?   243.519   13.430 0.000000 13.43022 
1 1 1  -19   -9   22 o  134.514   13.033  216.603   39.688   0.0000   0.0000  216.603   39.688  ?   ?   134.514   13.033 0.000000 13.03343 
1 1 1  -19   -9   23 o   58.424   8.0911   40.501   10.546   0.0000   0.0000   40.501   10.546  ?   ?    58.424   8.0911 0.000000 8.091141 
1 1 1  -19   -9   24 f   68.365   7.6087   55.201   11.723   0.0000   0.0000   55.201   11.723  ?   ?    68.365   7.6087 0.000000 7.608696 
1 1 1  -19   -9   25 o   86.055   7.9218   87.649   15.453   0.0000   0.0000   87.649   15.453  ?   ?    86.055   7.9218 0.000000 7.921799 
1 1 1  -19   -9   26 o   78.938   10.256   76.006   18.121   0.0000   0.0000   76.006   18.121  ?   ?    78.938   10.256 0.000000 10.25621 
1 1 1  -19   -9   27 o   98.796   9.4936  118.411   21.237   0.0000   0.0000  118.411   21.237  ?   ?    98.796   9.4936 0.000000 9.493639 
1 1 1  -19   -9   28 o   28.030   12.452  -2.4881   16.011   0.0000   0.0000  -2.4881   16.011  ?   ?    28.030   12.452 0.000000 12.45159 
1 1 1  -19   -9   29 o   10.391   5.2593 -21.1967   6.2094   0.0000   0.0000 -21.1967   6.2094  ?   ?    10.391   5.2593 0.000000 5.259328 
1 1 1  -19   -9   30 o   50.529   10.774   33.237   12.098   0.0000   0.0000   33.237   12.098  ?   ?    50.529   10.774 0.000000 10.77353 
1 1 1  -19   -9   31 o  108.293   8.2985  144.176   20.445   0.0000   0.0000  144.176   20.445  ?   ?   108.293   8.2985 0.000000 8.298543 
1 1 1  -19   -9   32 o   26.395   10.836   5.1099   10.499   0.0000   0.0000   5.1099   10.499  ?   ?    26.395   10.836 0.000000 10.83608 
1 1 1  -19   -9   33 o   72.337   20.600   97.645   35.802   0.0000   0.0000   97.645   35.802  ?   ?    72.337   20.600 0.000000 20.59982 
1 1 1  -19   -9   34 o   55.673   19.197   59.395   29.716   0.0000   0.0000   59.395   29.716  ?   ?    55.673   19.197 0.000000 19.19713 
1 1 1  -19   -8    1 o  523.168   13.223  3147.99  158.460  3104.22  223.881  3191.93  224.311  518.601   18.863  525.929   18.634 -7.328491 26.51496 
1 1 1  -19   -8    2 o  669.421   16.191  5160.93  248.471  5049.44  351.063  5272.83  351.718  660.103   23.236  674.708   22.772 -14.60486 32.53393 
1 1 1  -19   -8    3 o  156.309   7.3149  280.976   26.139  257.406   36.716  305.198   37.221  149.286   10.802  162.697   10.028 -13.41135 14.73895 
1 1 1  -19   -8    4 o  150.900   7.3420  261.962   25.322  269.203   35.263  254.253   36.385  152.728   10.129  148.339   10.773 4.389114 14.78674 
1 1 1  -19   -8    5 o  185.011   11.015  395.056   46.505   0.0000   0.0000  395.056   46.505  ?   ?   185.011   11.015 0.000000 11.01469 
1 1 1  -19   -8    6 o  379.928   15.102  1669.24  131.275   0.0000   0.0000  1669.24  131.275  ?   ?   379.928   15.102 0.000000 15.10250 
1 1 1  -19   -8    8 o  244.825   12.097  692.877   67.684   0.0000   0.0000  692.877   67.684  ?   ?   244.825   12.097 0.000000 12.09700 
1 1 1  -19   -8    9 o  177.997   11.072  366.635   44.955   0.0000   0.0000  366.635   44.955  ?   ?   177.997   11.072 0.000000 11.07174 
1 1 1  -19   -8   10 o  184.512   7.7610  392.147   32.754  385.092   45.062  400.050   47.693  182.418   10.824  185.870   11.246 -3.451553 15.60865 
1 1 1  -19   -8   11 o  241.347   8.4282  671.213   46.559  615.828   64.431  731.740   67.356  230.475   12.239  251.398   11.720 -20.92328 16.94503 
1 1 1  -19   -8   12 o  297.850   9.3233  1023.56   63.581  1008.68   88.662  1039.32   91.228  294.720   13.156  299.119   13.338 -4.398438 18.73425 
1 1 1  -19   -8   13 o  167.925   10.720  327.246   41.051  327.246   41.051   0.0000   0.0000  167.925   10.720  ?   ?  0.000000 10.71960 
1 1 1  -19   -8   14 o  150.133   10.634  262.028   36.364  262.028   36.364   0.0000   0.0000  150.133   10.634  ?   ?  0.000000 10.63445 
1 1 1  -19   -8   15 o  288.427   9.0273  961.559   59.615   0.0000   0.0000  961.559   59.615  ?   ?   288.427   9.0273 0.000000 9.027286 
1 1 1  -19   -8   16 o  201.268   7.6967  467.738   35.447   0.0000   0.0000  467.738   35.447  ?   ?   201.268   7.6967 0.000000 7.696721 
1 1 1  -19   -8   17 o  212.274   7.8227  520.593   38.002   0.0000   0.0000  520.593   38.002  ?   ?   212.274   7.8227 0.000000 7.822663 
1 1 1  -19   -8   18 o  148.211   7.3959  254.036   25.049   0.0000   0.0000  254.036   25.049  ?   ?   148.211   7.3959 0.000000 7.395896 
1 1 1  -19   -8   19 o  441.248   11.730  2273.84  118.545   0.0000   0.0000  2273.84  118.545  ?   ?   441.248   11.730 0.000000 11.72973 
1 1 1  -19   -8   20 o   44.926   9.4703   24.301   9.4457   0.0000   0.0000   24.301   9.4457  ?   ?    44.926   9.4703 0.000000 9.470318 
1 1 1  -19   -8   21 o   16.042   7.0554  -1.3566   5.0183   0.0000   0.0000  -1.3566   5.0183  ?   ?    16.042   7.0554 0.000000 7.055449 
1 1 1  -19   -8   22 o   87.382   13.984   92.963   27.069   0.0000   0.0000   92.963   27.069  ?   ?    87.382   13.984 0.000000 13.98416 
1 1 1  -19   -8   23 o   50.756   15.772   31.536   20.280   0.0000   0.0000   31.536   20.280  ?   ?    50.756   15.772 0.000000 15.77153 
1 1 1  -19   -8   24 o   55.800   8.0357   37.098   9.9832   0.0000   0.0000   37.098   9.9832  ?   ?    55.800   8.0357 0.000000 8.035672 
1 1 1  -19   -8   25 o   82.470   7.2389   80.070   13.547   0.0000   0.0000   80.070   13.547  ?   ?    82.470   7.2389 0.000000 7.238936 
1 1 1  -19   -8   26 o   74.088   8.2056   65.546   13.703   0.0000   0.0000   65.546   13.703  ?   ?    74.088   8.2056 0.000000 8.205604 
1 1 1  -19   -8   27 o   25.481   10.691   2.2252   10.537   0.0000   0.0000   2.2252   10.537  ?   ?    25.481   10.691 0.000000 10.69066 
1 1 1  -19   -8   28 o   80.796   9.9094   80.374   17.970   0.0000   0.0000   80.374   17.970  ?   ?    80.796   9.9094 0.000000 9.909386 
1 1 1  -19   -8   29 o   45.323   12.026   26.986   12.700   0.0000   0.0000   26.986   12.700  ?   ?    45.323   12.026 0.000000 12.02585 
1 1 1  -19   -8   30 o   45.284   10.864   26.772   11.133   0.0000   0.0000   26.772   11.133  ?   ?    45.284   10.864 0.000000 10.86355 
1 1 1  -19   -8   31 o   54.478   11.589   39.372   14.028   0.0000   0.0000   39.372   14.028  ?   ?    54.478   11.589 0.000000 11.58862 
1 1 1  -19   -8   32 o  106.855   7.6740  139.640   18.673   0.0000   0.0000  139.640   18.673  ?   ?   106.855   7.6740 0.000000 7.673986 
1 1 1  -19   -8   33 o   35.171   10.790   16.625   9.5282   0.0000   0.0000   16.625   9.5282  ?   ?    35.171   10.790 0.000000 10.78993 
1 1 1  -19   -8   34 o   37.500   16.444   14.666   27.074   0.0000   0.0000   14.666   27.074  ?   ?    37.500   16.444 0.000000 16.44351 
1 1 1  -19   -7    1 o   87.393   7.2912   88.222   14.474  105.839   20.502   70.714   20.438   95.560   9.4837   77.577   11.869 17.98268 15.19280 
1 1 1  -19   -7    2 o  355.562   10.086  1452.82   82.129  1426.37  115.939  1479.48  116.359  351.837   14.405  358.366   14.192 -6.528107 20.22138 
1 1 1  -19   -7    3 o  388.146   10.675  1732.13   94.897  1794.48  134.025  1669.44  134.384  394.523   14.845  380.418   15.442 14.10461 21.42025 
1 1 1  -19   -7    4 o  268.896   8.6962  831.101   53.535  758.549   75.242  905.488   76.188  256.441   12.840  280.354   11.881 -23.91373 17.49364 
1 1 1  -19   -7    5 o  481.738   12.470  2672.96  137.593  2727.51  194.056  2617.80  195.120  485.512   17.464  475.514   17.932 9.998352 25.03041 
1 1 1  -19   -7    7 o  327.440   13.846  1239.46  103.702   0.0000   0.0000  1239.46  103.702  ?   ?   327.440   13.846 0.000000 13.84637 
1 1 1  -19   -7    8 o  111.673   10.731  144.907   27.134   0.0000   0.0000  144.907   27.134  ?   ?   111.673   10.731 0.000000 10.73103 
1 1 1  -19   -7    9 o  345.445   10.032  1375.19   79.358  1365.42  111.520  1385.22  112.953  343.291   14.201  345.755   14.281 -2.463623 20.14024 
1 1 1  -19   -7   10 o  120.888   7.3253  168.575   20.205  164.809   27.849  172.761   29.361  119.154   10.296  121.969   10.606 -2.815598 14.78172 
1 1 1  -19   -7   11 o  208.991   8.0060  503.166   38.286  491.983   53.201  515.178   55.140  206.138   11.301  210.928   11.446 -4.790329 16.08536 
1 1 1  -19   -7   12 o  368.178   10.472  1565.63   88.293  1508.24  123.537  1625.56  126.238  359.926   15.005  373.777   14.762 -13.85089 21.04894 
1 1 1  -19   -7   13 o   97.089   7.8335  109.213   17.287  101.072   23.385  119.023   25.670   92.834   11.215  100.832   11.299 -7.998474 15.92041 
1 1 1  -19   -7   14 o  345.474   14.284  1392.46  112.886  1392.46  112.886   0.0000   0.0000  345.474   14.284  ?   ?  0.000000 14.28442 
1 1 1  -19   -7   15 o  157.049   10.763  286.893   38.517  286.893   38.517   0.0000   0.0000  157.049   10.763  ?   ?  0.000000 10.76342 
1 1 1  -19   -7   16 o  230.234   12.428  618.350   65.352   0.0000   0.0000  618.350   65.352  ?   ?   230.234   12.428 0.000000 12.42794 
1 1 1  -19   -7   17 o  224.005   10.715  583.314   54.865   0.0000   0.0000  583.314   54.865  ?   ?   224.005   10.715 0.000000 10.71512 
1 1 1  -19   -7   18 o  276.036   8.7604  881.909   55.365   0.0000   0.0000  881.909   55.365  ?   ?   276.036   8.7604 0.000000 8.760351 
1 1 1  -19   -7   19 o  138.193   7.3324  221.007   23.146   0.0000   0.0000  221.007   23.146  ?   ?   138.193   7.3324 0.000000 7.332357 
1 1 1  -19   -7   20 o   27.902   12.307  -4.1147   15.372   0.0000   0.0000  -4.1147   15.372  ?   ?    27.902   12.307 0.000000 12.30702 
1 1 1  -19   -7   21 o  178.764   7.4806  370.303   30.588   0.0000   0.0000  370.303   30.588  ?   ?   178.764   7.4806 0.000000 7.480552 
1 1 1  -19   -7   22 o   80.372   7.4720   75.476   13.609   0.0000   0.0000   75.476   13.609  ?   ?    80.372   7.4720 0.000000 7.472036 
1 1 1  -19   -7   23 o  137.693   12.909  227.750   40.274   0.0000   0.0000  227.750   40.274  ?   ?   137.693   12.909 0.000000 12.90946 
1 1 1  -19   -7   24 o  235.207   13.669  671.482   73.385   0.0000   0.0000  671.482   73.385  ?   ?   235.207   13.669 0.000000 13.66886 
1 1 1  -19   -7   25 o  140.587   7.2309  231.442   23.226   0.0000   0.0000  231.442   23.226  ?   ?   140.587   7.2309 0.000000 7.230926 
1 1 1  -19   -7   26 o   76.933   7.3925   70.055   12.878   0.0000   0.0000   70.055   12.878  ?   ?    76.933   7.3925 0.000000 7.392511 
1 1 1  -19   -7   28 f   57.416   11.185   41.761   14.193   0.0000   0.0000   41.761   14.193  ?   ?    57.416   11.185 0.000000 11.18487 
1 1 1  -19   -7   29 o   79.565   9.7760   78.413   17.457   0.0000   0.0000   78.413   17.457  ?   ?    79.565   9.7760 0.000000 9.776007 
1 1 1  -19   -7   30 o   93.176   7.8325  105.169   16.575   0.0000   0.0000  105.169   16.575  ?   ?    93.176   7.8325 0.000000 7.832471 
1 1 1  -19   -7   31 o   46.687   11.970   29.217   12.870   0.0000   0.0000   29.217   12.870  ?   ?    46.687   11.970 0.000000 11.96959 
1 1 1  -19   -7   32 o   82.258   8.1180   83.420   15.109   0.0000   0.0000   83.420   15.109  ?   ?    82.258   8.1180 0.000000 8.118026 
1 1 1  -19   -7   33 o   34.737   10.740   16.080   9.4172   0.0000   0.0000   16.080   9.4172  ?   ?    34.737   10.740 0.000000 10.73951 
1 1 1  -19   -7   34 o   41.590   11.363   23.988   11.139   0.0000   0.0000   23.988   11.139  ?   ?    41.590   11.363 0.000000 11.36296 
1 1 1  -19   -6    1 o  829.438   19.568  7930.11  372.066  7775.71  526.148  8084.54  526.213  818.431   28.085  834.746   27.536 -16.31537 39.33182 
1 1 1  -19   -6    2 o  774.963   18.420  6923.05  327.245  6822.68  462.777  7023.43  462.810  766.612   26.372  777.964   25.987 -11.35168 37.02437 
1 1 1  -19   -6    3 o  382.867   10.581  1685.16   92.785  1627.91  131.056  1742.68  131.379  375.706   15.248  388.818   14.766 -13.11191 21.22601 
1 1 1  -19   -6    4 o  381.516   10.570  1673.87   92.353  1643.02  130.336  1704.98  130.881  377.335   15.098  384.432   14.879 -7.097168 21.19751 
1 1 1  -19   -6    5 o  216.142   11.260  538.703   55.602  538.703   55.602   0.0000   0.0000  216.142   11.260  ?   ?  0.000000 11.26035 
1 1 1  -19   -6    6 o  180.699   7.6160  375.580   31.478  388.181   44.018  362.392   45.032  183.425   10.512  177.132   11.146 6.292496 15.32159 
1 1 1  -19   -6    7 o  239.121   11.941  660.230   65.251   0.0000   0.0000  660.230   65.251  ?   ?   239.121   11.941 0.000000 11.94119 
1 1 1  -19   -6    8 o  287.550   12.968  955.860   85.262   0.0000   0.0000  955.860   85.262  ?   ?   287.550   12.968 0.000000 12.96765 
1 1 1  -19   -6    9 o  160.226   10.721  297.053   39.154   0.0000   0.0000  297.053   39.154  ?   ?   160.226   10.721 0.000000 10.72148 
1 1 1  -19   -6   10 o  434.784   11.678  2182.89  116.287  2219.00  163.660  2146.06  165.260  436.821   16.372  429.401   16.821 7.420624 23.47319 
1 1 1  -19   -6   11 o  232.293   8.3198  621.617   44.233  577.217   61.710  668.534   63.435  223.198   12.106  240.365   11.546 -17.16635 16.72910 
1 1 1  -19   -6   12 o  113.943   7.5245  149.967   19.545  135.747   26.514  166.891   28.924  107.906   10.866  119.793   10.643 -11.88625 15.21007 
1 1 1  -19   -6   13 o  108.069   7.6563  135.074   18.845  107.254   25.492  168.598   27.984   95.553   11.894  120.421   10.234 -24.86835 15.69087 
1 1 1  -19   -6   14 o  155.150   10.591  279.557   37.442  279.557   37.442   0.0000   0.0000  155.150   10.591  ?   ?  0.000000 10.59061 
1 1 1  -19   -6   15 o  272.052   12.605  861.645   78.398  861.645   78.398   0.0000   0.0000  272.052   12.605  ?   ?  0.000000 12.60475 
1 1 1  -19   -6   16 o  303.308   9.1730  1063.73   63.708  979.376   92.785  1138.97   87.630  289.333   14.031  312.809   12.244 -23.47583 18.62167 
1 1 1  -19   -6   17 o   68.857   7.7103   55.343   11.962   0.0000   0.0000   55.343   11.962  ?   ?    68.857   7.7103 0.000000 7.710316 
1 1 1  -19   -6   18 o  406.049   11.204  1917.56  104.193   0.0000   0.0000  1917.56  104.193  ?   ?   406.049   11.204 0.000000 11.20409 
1 1 1  -19   -6   19 o  238.578   8.2198  658.645   44.889   0.0000   0.0000  658.645   44.889  ?   ?   238.578   8.2198 0.000000 8.219832 
1 1 1  -19   -6   20 o  166.354   7.4039  320.224   28.165   0.0000   0.0000  320.224   28.165  ?   ?   166.354   7.4039 0.000000 7.403918 
1 1 1  -19   -6   21 o  166.259   7.4704  320.309   28.400   0.0000   0.0000  320.309   28.400  ?   ?   166.259   7.4704 0.000000 7.470421 
1 1 1  -19   -6   22 o  148.379   7.3010  255.524   24.758   0.0000   0.0000  255.524   24.758  ?   ?   148.379   7.3010 0.000000 7.300992 
1 1 1  -19   -6   23 o  170.391   7.4106  337.688   28.877   0.0000   0.0000  337.688   28.877  ?   ?   170.391   7.4106 0.000000 7.410581 
1 1 1  -19   -6   24 o  206.758   13.054  516.119   61.560   0.0000   0.0000  516.119   61.560  ?   ?   206.758   13.054 0.000000 13.05445 
1 1 1  -19   -6   25 o  121.493   13.252  181.397   36.312   0.0000   0.0000  181.397   36.312  ?   ?   121.493   13.252 0.000000 13.25211 
1 1 1  -19   -6   27 o   60.797   7.5521   44.186   10.299   0.0000   0.0000   44.186   10.299  ?   ?    60.797   7.5521 0.000000 7.552089 
1 1 1  -19   -6   28 o   74.149   8.3374   66.316   13.927   0.0000   0.0000   66.316   13.927  ?   ?    74.149   8.3374 0.000000 8.337357 
1 1 1  -19   -6   29 o   66.172   10.445   54.971   15.320   0.0000   0.0000   54.971   15.320  ?   ?    66.172   10.445 0.000000 10.44520 
1 1 1  -19   -6   30 o   69.563   9.0875   59.901   14.146   0.0000   0.0000   59.901   14.146  ?   ?    69.563   9.0875 0.000000 9.087549 
1 1 1  -19   -6   31 o   45.570   10.624   27.032   10.893   0.0000   0.0000   27.032   10.893  ?   ?    45.570   10.624 0.000000 10.62358 
1 1 1  -19   -6   32 o   38.447   11.238   19.633   10.526   0.0000   0.0000   19.633   10.526  ?   ?    38.447   11.238 0.000000 11.23763 
1 1 1  -19   -6   33 o   34.912   10.794   16.186   9.5123   0.0000   0.0000   16.186   9.5123  ?   ?    34.912   10.794 0.000000 10.79356 
1 1 1  -19   -6   34 o   15.254   7.3116  -9.1169   7.3337   0.0000   0.0000  -9.1169   7.3337  ?   ?    15.254   7.3116 0.000000 7.311553 
1 1 1  -19   -5    1 o  554.437   13.834  3533.22  175.833  3389.59  248.513  3677.20  248.817  541.868   20.040  564.570   19.253 -22.70215 27.79017 
1 1 1  -19   -5    2 o  373.693   10.407  1604.75   89.067  1666.96  125.977  1542.56  125.943  380.427   14.472  365.862   15.048 14.56497 20.87758 
1 1 1  -19   -5    3 o  463.658   12.088  2472.69  128.374  2580.99  181.579  2364.46  181.518  472.961   16.774  452.522   17.531 20.43860 24.26290 
1 1 1  -19   -5    4 o  167.203   10.442  322.468   39.826  322.468   39.826   0.0000   0.0000  167.203   10.442  ?   ?  0.000000 10.44238 
1 1 1  -19   -5    5 o  192.679   7.7208  426.868   34.034  415.758   47.809  438.284   48.461  189.839   11.033  194.947   10.887 -5.107590 15.50018 
1 1 1  -19   -5    6 o   48.117   9.0123   27.464   9.5759   40.730   12.845   10.869   14.367   58.731   9.8917   35.383   13.202 23.34767 16.49645 
1 1 1  -19   -5    7 o  272.369   12.570  856.647   78.276   0.0000   0.0000  856.647   78.276  ?   ?   272.369   12.570 0.000000 12.57029 
1 1 1  -19   -5    8 f  132.398   10.586  203.055   31.864   0.0000   0.0000  203.055   31.864  ?   ?   132.398   10.586 0.000000 10.58636 
1 1 1  -19   -5    9 f  586.021   20.967  4015.63  281.219   0.0000   0.0000  4015.63  281.219  ?   ?   586.021   20.967 0.000000 20.96684 
1 1 1  -19   -5   10 f  141.655   7.4019  231.231   23.953  249.219   33.300  211.947   34.480  146.772   9.9560  135.115   11.233 11.65733 15.01031 
1 1 1  -19   -5   11 o  232.718   8.4021  623.896   44.751  562.050   62.078  690.807   64.570  220.211   12.346  244.362   11.559 -24.15126 16.91309 
1 1 1  -19   -5   12 o   90.588   7.7513   95.080   15.942   94.649   21.465   95.609   23.809   89.960   10.612   90.213   11.795 -0.2528458 15.86621 
1 1 1  -19   -5   13 f   78.534   8.1017   71.751   14.377   73.873   19.265   69.085   21.598   79.240   10.894   76.210   12.816 3.029945 16.82061 
1 1 1  -19   -5   14 o  321.559   9.7836  1194.83   72.037  1254.63  100.620  1131.95  103.179  328.367   13.395  311.475   14.490 16.89236 19.73252 
1 1 1  -19   -5   15 f  389.972   15.508  1780.74  138.367  1780.74  138.367   0.0000   0.0000  389.972   15.508  ?   ?  0.000000 15.50836 
1 1 1  -19   -5   16 o  140.822   10.805  231.028   34.616  231.028   34.616   0.0000   0.0000  140.822   10.805  ?   ?  0.000000 10.80544 
1 1 1  -19   -5   17 o  352.810   13.916  1455.98  112.331   0.0000   0.0000  1455.98  112.331  ?   ?   352.810   13.916 0.000000 13.91595 
1 1 1  -19   -5   18 o  272.452   8.8471  858.907   55.184   0.0000   0.0000  858.907   55.184  ?   ?   272.452   8.8471 0.000000 8.847098 
1 1 1  -19   -5   19 o  241.018   8.3986  672.307   46.333   0.0000   0.0000  672.307   46.333  ?   ?   241.018   8.3986 0.000000 8.398578 
1 1 1  -19   -5   20 o  269.187   8.7881  840.071   54.158   0.0000   0.0000  840.071   54.158  ?   ?   269.187   8.7881 0.000000 8.788084 
1 1 1  -19   -5   21 o   48.229   8.7623   27.793   9.3312   0.0000   0.0000   27.793   9.3312  ?   ?    48.229   8.7623 0.000000 8.762320 
1 1 1  -19   -5   22 o  116.072   7.1439  156.475   18.917   0.0000   0.0000  156.475   18.917  ?   ?   116.072   7.1439 0.000000 7.143859 
1 1 1  -19   -5   23 o   46.741   9.3286   26.403   9.6454   0.0000   0.0000   26.403   9.6454  ?   ?    46.741   9.3286 0.000000 9.328644 
1 1 1  -19   -5   24 o   56.479   7.9891   37.924   10.055   0.0000   0.0000   37.924   10.055  ?   ?    56.479   7.9891 0.000000 7.989051 
1 1 1  -19   -5   25 o  153.033   12.930  285.603   44.936   0.0000   0.0000  285.603   44.936  ?   ?   153.033   12.930 0.000000 12.92974 
1 1 1  -19   -5   26 o  116.083   13.497  167.847   35.247   0.0000   0.0000  167.847   35.247  ?   ?   116.083   13.497 0.000000 13.49664 
1 1 1  -19   -5   27 o   87.475   7.1073   90.428   14.130   0.0000   0.0000   90.428   14.130  ?   ?    87.475   7.1073 0.000000 7.107342 
1 1 1  -19   -5   28 o  111.785   7.1514  148.002   18.230   0.0000   0.0000  148.002   18.230  ?   ?   111.785   7.1514 0.000000 7.151428 
1 1 1  -19   -5   29 o   66.401   8.4572   53.692   12.582   0.0000   0.0000   53.692   12.582  ?   ?    66.401   8.4572 0.000000 8.457193 
1 1 1  -19   -5   30 o   41.568   11.563   22.584   11.419   0.0000   0.0000   22.584   11.419  ?   ?    41.568   11.563 0.000000 11.56318 
1 1 1  -19   -5   31 o   60.140   9.1148   45.138   12.173   0.0000   0.0000   45.138   12.173  ?   ?    60.140   9.1148 0.000000 9.114796 
1 1 1  -19   -5   32 o   26.078   10.309   5.9198   9.1184   0.0000   0.0000   5.9198   9.1184  ?   ?    26.078   10.309 0.000000 10.30871 
1 1 1  -19   -5   33 o   46.559   10.147   28.527   10.524   0.0000   0.0000   28.527   10.524  ?   ?    46.559   10.147 0.000000 10.14745 
1 1 1  -19   -5   34 o   44.986   10.859   27.355   11.070   0.0000   0.0000   27.355   11.070  ?   ?    44.986   10.859 0.000000 10.85910 
1 1 1  -19   -4    1 o  738.197   17.632  6273.97  298.384  6184.01  421.858  6364.04  422.100  730.772   25.219  741.448   24.869 -10.67621 35.41849 
1 1 1  -19   -4    2 o  462.087   12.058  2454.94  127.623  2467.55  180.330  2442.29  180.643  462.574   17.035  460.177   17.154 2.397125 24.17489 
1 1 1  -19   -4    3 o  448.556   16.756  2321.71  171.993  2321.71  171.993   0.0000   0.0000  448.556   16.756  ?   ?  0.000000 16.75558 
1 1 1  -19   -4    4 o  253.180   8.4906  736.722   49.210  702.543   69.430  771.227   69.758  246.857   12.308  258.729   11.792 -11.87276 17.04505 
1 1 1  -19   -4    5 o  609.359   15.007  4280.50  209.642  4203.04  296.360  4358.09  296.597  601.643   21.522  612.790   21.145 -11.14642 30.17123 
1 1 1  -19   -4    6 o  275.766   12.587  877.486   79.365   0.0000   0.0000  877.486   79.365  ?   ?   275.766   12.587 0.000000 12.58746 
1 1 1  -19   -4    7 o  182.567   7.6454  383.455   31.927  398.631   44.806  367.802   45.506  185.846   10.560  178.415   11.182 7.431747 15.38046 
1 1 1  -19   -4    8 o  237.661   11.909  652.481   64.676   0.0000   0.0000  652.481   64.676  ?   ?   237.661   11.909 0.000000 11.90885 
1 1 1  -19   -4    9 o  250.685   12.165  726.507   69.701   0.0000   0.0000  726.507   69.701  ?   ?   250.685   12.165 0.000000 12.16490 
1 1 1  -19   -4   10 o  195.379   11.412  441.703   50.890   0.0000   0.0000  441.703   50.890  ?   ?   195.379   11.412 0.000000 11.41175 
1 1 1  -19   -4   11 o  132.323   7.4703  201.915   22.569  206.464   30.981  196.772   32.943  133.466   10.203  130.134   11.150 3.331558 15.11366 
1 1 1  -19   -4   12 o  130.373   7.5100  196.108   22.350  171.172   30.553  224.811   32.780  121.269   11.114  139.236   10.344 -17.96671 15.18247 
1 1 1  -19   -4   13 o  375.102   10.674  1626.20   91.694  1627.61  128.698  1624.76  130.674  373.742   15.052  373.312   15.302 0.4299927 21.46389 
1 1 1  -19   -4   14 o  179.766   7.9434  372.859   32.654  402.319   45.337  341.101   47.072  186.268   10.662  171.172   12.073 15.09514 16.10713 
1 1 1  -19   -4   15 o  232.064   8.5117  621.755   45.205  610.617   62.811  633.723   65.110  229.161   11.998  233.410   12.211 -4.248032 17.11886 
1 1 1  -19   -4   16 o  248.562   12.210  719.228   69.364  719.228   69.364   0.0000   0.0000  248.562   12.210  ?   ?  0.000000 12.21049 
1 1 1  -19   -4   17 f  191.363   11.270  426.257   49.221  426.257   49.221   0.0000   0.0000  191.363   11.270  ?   ?  0.000000 11.26999 
1 1 1  -19   -4   18 o  246.229   8.4657  700.998   47.715   0.0000   0.0000  700.998   47.715  ?   ?   246.229   8.4657 0.000000 8.465698 
1 1 1  -19   -4   19 o  215.335   8.0232  536.280   39.537   0.0000   0.0000  536.280   39.537  ?   ?   215.335   8.0232 0.000000 8.023174 
1 1 1  -19   -4   20 o  286.720   9.0830  953.426   59.626   0.0000   0.0000  953.426   59.626  ?   ?   286.720   9.0830 0.000000 9.083031 
1 1 1  -19   -4   21 o  143.851   7.1918  239.676   23.641   0.0000   0.0000  239.676   23.641  ?   ?   143.851   7.1918 0.000000 7.191821 
1 1 1  -19   -4   22 o  100.983   8.9505  119.501   20.506   0.0000   0.0000  119.501   20.506  ?   ?   100.983   8.9505 0.000000 8.950461 
1 1 1  -19   -4   23 o   76.767   7.4478   69.019   12.942   0.0000   0.0000   69.019   12.942  ?   ?    76.767   7.4478 0.000000 7.447755 
1 1 1  -19   -4   24 o  171.358   7.4568  342.504   29.222   0.0000   0.0000  342.504   29.222  ?   ?   171.358   7.4568 0.000000 7.456766 
1 1 1  -19   -4   25 o   45.639   9.9280   25.561   10.091   0.0000   0.0000   25.561   10.091  ?   ?    45.639   9.9280 0.000000 9.927957 
1 1 1  -19   -4   26 f   85.122   13.990   91.447   26.353   0.0000   0.0000   91.447   26.353  ?   ?    85.122   13.990 0.000000 13.99024 
1 1 1  -19   -4   27 o   44.008   14.985   23.808   18.091   0.0000   0.0000   23.808   18.091  ?   ?    44.008   14.985 0.000000 14.98452 
1 1 1  -19   -4   28 o   41.377   8.9708   21.233   8.2636   0.0000   0.0000   21.233   8.2636  ?   ?    41.377   8.9708 0.000000 8.970820 
1 1 1  -19   -4   29 o   57.841   7.6033   40.407   9.8378   0.0000   0.0000   40.407   9.8378  ?   ?    57.841   7.6033 0.000000 7.603287 
1 1 1  -19   -4   30 o   17.993   8.2625  -4.8524   7.7717   0.0000   0.0000  -4.8524   7.7717  ?   ?    17.993   8.2625 0.000000 8.262467 
1 1 1  -19   -4   31 o   31.533   11.060   11.753   9.8849   0.0000   0.0000   11.753   9.8849  ?   ?    31.533   11.060 0.000000 11.06002 
1 1 1  -19   -4   32 o   27.946   10.346   8.4863   8.7907   0.0000   0.0000   8.4863   8.7907  ?   ?    27.946   10.346 0.000000 10.34573 
1 1 1  -19   -4   33 o   15.454   7.2682  -6.2003   6.5997   0.0000   0.0000  -6.2003   6.5997  ?   ?    15.454   7.2682 0.000000 7.268214 
1 1 1  -19   -4   34 f   34.799   10.518   16.048   9.0994   0.0000   0.0000   16.048   9.0994  ?   ?    34.799   10.518 0.000000 10.51825 
1 1 1  -19   -3    1 o  707.751   16.997  5765.42  275.772  5920.75  389.995  5610.08  390.006  715.412   23.813  696.188   24.475 19.22400 34.14777 
1 1 1  -19   -3    2 o  184.283   10.775  391.329   45.322  391.329   45.322   0.0000   0.0000  184.283   10.775  ?   ?  0.000000 10.77524 
1 1 1  -19   -3    3 o  569.724   14.174  3734.74  185.127  3569.75  261.578  3900.31  262.040  555.453   20.578  580.856   19.707 -25.40344 28.49282 
1 1 1  -19   -3    4 f  175.751   7.5726  355.154   30.438  338.102   42.747  372.693   43.352  171.173   10.951  179.789   10.565 -8.616013 15.21649 
1 1 1  -19   -3    5 o  715.177   24.608  5959.78  402.846   0.0000   0.0000  5959.78  402.846  ?   ?   715.177   24.608 0.000000 24.60785 
1 1 1  -19   -3    6 o  260.937   8.6318  782.983   51.563  763.142   72.696  803.071   73.148  257.163   12.367  263.854   12.126 -6.690460 17.31999 
1 1 1  -19   -3    7 o  381.944   10.634  1679.68   93.015  1717.84  131.414  1641.37  131.673  385.431   14.901  376.656   15.281 8.774933 21.34364 
1 1 1  -19   -3    8 o  345.351   10.011  1373.32   79.174  1409.77  111.672  1336.49  112.269  349.157   13.980  339.845   14.443 9.311279 20.10097 
1 1 1  -19   -3    9 o  281.960   12.892  919.501   83.112   0.0000   0.0000  919.501   83.112  ?   ?   281.960   12.892 0.000000 12.89222 
1 1 1  -19   -3   10 f   86.722   11.611   88.259   22.504   0.0000   0.0000   88.259   22.504  ?   ?    86.722   11.611 0.000000 11.61108 
1 1 1  -19   -3   11 f   26.284   11.280  -0.8212   12.192   0.0000   0.0000  -0.8212   12.192  ?   ?    26.284   11.280 0.000000 11.28042 
1 1 1  -19   -3   12 o   64.708   8.6726   49.052   12.541   45.151   16.924   53.803   18.677   61.403   12.450   67.140   12.597 -5.736740 17.71112 
1 1 1  -19   -3   13 o  335.785   10.008  1301.97   76.950  1260.39  108.122  1344.64  109.540  329.091   14.366  340.031   14.083 -10.94037 20.11778 
1 1 1  -19   -3   14 f  234.597   8.5111  634.990   45.697  644.509   63.669  624.877   65.625  235.638   11.824  231.870   12.391 3.768234 17.12743 
1 1 1  -19   -3   15 o  291.926   9.3626  984.665   62.576  1015.38   87.322  952.240   89.717  295.390   12.927  285.763   13.735 9.627136 18.86158 
1 1 1  -19   -3   16 o  117.218   7.7453  158.994   20.696  151.527   28.124  167.814   30.566  113.884   10.906  119.828   11.259 -5.944595 15.67475 
1 1 1  -19   -3   17 o  107.194   10.814  134.451   26.210  134.451   26.210   0.0000   0.0000  107.194   10.814  ?   ?  0.000000 10.81356 
1 1 1  -19   -3   18 o  192.295   11.384  430.972   49.959  430.972   49.959   0.0000   0.0000  192.295   11.384  ?   ?  0.000000 11.38392 
1 1 1  -19   -3   19 o  113.957   7.2108  150.343   18.741   0.0000   0.0000  150.343   18.741  ?   ?   113.957   7.2108 0.000000 7.210773 
1 1 1  -19   -3   20 o   55.132   15.067   37.024   19.581   0.0000   0.0000   37.024   19.581  ?   ?    55.132   15.067 0.000000 15.06695 
1 1 1  -19   -3   21 o  275.257   8.9535  880.063   56.422   0.0000   0.0000  880.063   56.422  ?   ?   275.257   8.9535 0.000000 8.953475 
1 1 1  -19   -3   22 o  159.204   7.3442  294.008   26.732   0.0000   0.0000  294.008   26.732  ?   ?   159.204   7.3442 0.000000 7.344203 
1 1 1  -19   -3   23 o   82.397   7.2347   79.326   13.527   0.0000   0.0000   79.326   13.527  ?   ?    82.397   7.2347 0.000000 7.234747 
1 1 1  -19   -3   25 o   61.619   7.8986   45.108   10.901   0.0000   0.0000   45.108   10.901  ?   ?    61.619   7.8986 0.000000 7.898605 
1 1 1  -19   -3   26 o   52.756   8.2495   33.488   9.6504   0.0000   0.0000   33.488   9.6504  ?   ?    52.756   8.2495 0.000000 8.249472 
1 1 1  -19   -3   27 o  123.217   13.399  190.396   37.239   0.0000   0.0000  190.396   37.239  ?   ?   123.217   13.399 0.000000 13.39886 
1 1 1  -19   -3   28 o  107.936   13.446  148.546   32.552   0.0000   0.0000  148.546   32.552  ?   ?   107.936   13.446 0.000000 13.44625 
1 1 1  -19   -3   29 o   27.005   9.9269   7.4993   8.0689   0.0000   0.0000   7.4993   8.0689  ?   ?    27.005   9.9269 0.000000 9.926870 
1 1 1  -19   -3   30 o   27.010   10.183   7.1966   8.5939   0.0000   0.0000   7.1966   8.5939  ?   ?    27.010   10.183 0.000000 10.18254 
1 1 1  -19   -3   31 o  107.925   8.9050  142.788   21.836   0.0000   0.0000  142.788   21.836  ?   ?   107.925   8.9050 0.000000 8.904986 
1 1 1  -19   -3   32 o   20.340   8.8093   0.0000   7.5683   0.0000   0.0000   0.0000   7.5683  ?   ?    20.340   8.8093 0.000000 8.809254 
1 1 1  -19   -3   33 o   23.861   9.7978   3.7008   8.5859   0.0000   0.0000   3.7008   8.5859  ?   ?    23.861   9.7978 0.000000 9.797814 
1 1 1  -19   -3   34 o   25.398   9.7400   6.4310   7.9466   0.0000   0.0000   6.4310   7.9466  ?   ?    25.398   9.7400 0.000000 9.739956 
1 1 1  -19   -2    1 o  324.982   13.608  1215.95  101.158  1215.95  101.158   0.0000   0.0000  324.982   13.608  ?   ?  0.000000 13.60833 
1 1 1  -19   -2    2 o  908.044   21.304  9523.34  443.482  9517.45  627.152  9529.23  627.205  903.777   30.313  904.344   30.296 -0.5677490 42.85721 
1 1 1  -19   -2    3 o  834.329   19.740  8039.52  377.562  8500.33  533.897  7578.51  534.011  854.563   27.288  806.076   28.945 48.48749 39.78032 
1 1 1  -19   -2    4 o  443.928   16.709  2276.16  169.746   0.0000   0.0000  2276.16  169.746  ?   ?   443.928   16.709 0.000000 16.70950 
1 1 1  -19   -2    5 o  475.711   12.377  2605.86  134.865  2779.43  190.670  2432.09  190.786  490.327   16.988  458.336   18.194 31.99039 24.89235 
1 1 1  -19   -2    6 o  396.746   10.907  1811.88   99.104  1796.04  139.969  1827.81  140.340  394.155   15.521  397.651   15.424 -3.496216 21.88157 
1 1 1  -19   -2    7 o  222.276   8.1354  568.311   41.384  486.530   58.216  651.859   58.842  205.128   12.438  237.769   10.824 -32.64128 16.48832 
1 1 1  -19   -2    8 o  374.913   10.548  1619.09   90.565  1581.12  127.737  1657.47  128.422  369.531   15.111  378.432   14.832 -8.900970 21.17345 
1 1 1  -19   -2    9 o  408.704   15.940  1937.84  149.058   0.0000   0.0000  1937.84  149.058  ?   ?   408.704   15.940 0.000000 15.93976 
1 1 1  -19   -2   10 o  171.818   11.091  341.693   43.454   0.0000   0.0000  341.693   43.454  ?   ?   171.818   11.091 0.000000 11.09137 
1 1 1  -19   -2   11 o  141.722   10.950  232.980   35.300   0.0000   0.0000  232.980   35.300  ?   ?   141.722   10.950 0.000000 10.94995 
1 1 1  -19   -2   12 o  116.398   7.5998  156.472   20.168  143.010   27.929  171.142   29.155  110.754   11.152  121.348   10.586 -10.59392 15.37634 
1 1 1  -19   -2   13 o  139.643   7.6933  225.043   24.533  231.144   34.273  218.632   35.133  141.092   10.675  137.094   11.278 3.998001 15.52943 
1 1 1  -19   -2   14 f   48.962   9.9563   28.665   10.794   32.472   14.338   23.685   16.399   51.920   12.247   45.323   14.197 6.596989 18.74942 
1 1 1  -19   -2   15 o  157.828   7.8400  287.600   28.277  302.302   39.355  271.908   40.658  161.328   10.702  152.765   11.699 8.563263 15.85504 
1 1 1  -19   -2   16 o  156.959   7.8261  284.557   28.071  316.332   38.692  249.249   40.787  165.071   10.276  146.024   12.298 19.04665 16.02628 
1 1 1  -19   -2   17 o  167.498   7.9727  324.184   30.526  339.740   42.009  306.782   44.432  170.920   10.776  162.088   12.044 8.832016 16.16106 
1 1 1  -19   -2   18 o  254.005   12.496  753.088   72.539  753.088   72.539   0.0000   0.0000  254.005   12.496  ?   ?  0.000000 12.49576 
1 1 1  -19   -2   19 o  164.866   9.7310  316.019   36.615   0.0000   0.0000  316.019   36.615  ?   ?   164.866   9.7310 0.000000 9.731047 
1 1 1  -19   -2   20 o  163.666   7.4180  309.821   27.760   0.0000   0.0000  309.821   27.760  ?   ?   163.666   7.4180 0.000000 7.418004 
1 1 1  -19   -2   21 o  257.751   8.5667  770.869   50.549   0.0000   0.0000  770.869   50.549  ?   ?   257.751   8.5667 0.000000 8.566721 
1 1 1  -19   -2   22 o   43.072   9.6904   22.464   9.3361   0.0000   0.0000   22.464   9.3361  ?   ?    43.072   9.6904 0.000000 9.690388 
1 1 1  -19   -2   24 o   83.093   7.3420   80.936   13.842   0.0000   0.0000   80.936   13.842  ?   ?    83.093   7.3420 0.000000 7.342020 
1 1 1  -19   -2   25 o   91.261   7.2850   97.747   15.114   0.0000   0.0000   97.747   15.114  ?   ?    91.261   7.2850 0.000000 7.284951 
1 1 1  -19   -2   26 o   84.634   7.2100   84.369   13.856   0.0000   0.0000   84.369   13.856  ?   ?    84.634   7.2100 0.000000 7.210007 
1 1 1  -19   -2   27 o  166.448   7.4290  326.353   28.276   0.0000   0.0000  326.353   28.276  ?   ?   166.448   7.4290 0.000000 7.429047 
1 1 1  -19   -2   28 o   32.482   14.066   1.5206   19.292   0.0000   0.0000   1.5206   19.292  ?   ?    32.482   14.066 0.000000 14.06630 
1 1 1  -19   -2   29 o   27.218   12.356  -6.3338   16.744   0.0000   0.0000  -6.3338   16.744  ?   ?    27.218   12.356 0.000000 12.35585 
1 1 1  -19   -2   30 o   91.498   7.7727  100.754   16.149   0.0000   0.0000  100.754   16.149  ?   ?    91.498   7.7727 0.000000 7.772736 
1 1 1  -19   -2   31 o   35.719   10.166   16.289   8.7211   0.0000   0.0000   16.289   8.7211  ?   ?    35.719   10.166 0.000000 10.16558 
1 1 1  -19   -2   32 o   46.011   11.223   28.017   11.730   0.0000   0.0000   28.017   11.730  ?   ?    46.011   11.223 0.000000 11.22258 
1 1 1  -19   -2   33 o   39.493   11.105   20.839   10.472   0.0000   0.0000   20.839   10.472  ?   ?    39.493   11.105 0.000000 11.10525 
1 1 1  -19   -2   34 o   27.382   10.394   7.8840   8.9908   0.0000   0.0000   7.8840   8.9908  ?   ?    27.382   10.394 0.000000 10.39413 
1 1 1  -19   -1    1 o  497.056   12.726  2840.69  144.891  2996.90  205.302  2685.68  204.513  509.841   17.592  482.454   18.526 27.38647 25.54744 
1 1 1  -19   -1    2 o  504.430   12.895  2926.88  148.993  2901.63  210.796  2952.09  210.621  501.338   18.373  505.718   18.197 -4.380554 25.85894 
1 1 1  -19   -1    3 o   89.337   10.847   93.036   21.761   0.0000   0.0000   93.036   21.761  ?   ?    89.337   10.847 0.000000 10.84726 
1 1 1  -19   -1    4 o  376.655   10.522  1631.52   90.765  1600.70  128.210  1662.48  128.514  372.434   15.048  379.607   14.796 -7.172699 21.10348 
1 1 1  -19   -1    5 o  278.935   8.9143  894.578   56.929  878.813   80.272  910.532   80.750  276.021   12.720  280.989   12.568 -4.968140 17.88148 
1 1 1  -19   -1    6 o  408.634   11.133  1922.44  104.192  1886.56  147.227  1958.45  147.473  403.867   15.933  411.563   15.659 -7.696167 22.34012 
1 1 1  -19   -1    7 o  430.471   11.563  2135.04  113.999  2081.04  160.923  2189.44  161.518  423.829   16.595  434.842   16.231 -11.01282 23.21286 
1 1 1  -19   -1    8 o  391.037   10.852  1761.79   97.183  1666.91  137.089  1857.64  137.790  379.250   15.803  400.600   15.031 -21.35046 21.80927 
1 1 1  -19   -1    9 o  177.632   7.7180  363.251   31.354  357.688   43.769  369.115   44.936  175.880   10.909  178.662   11.025 -2.781509 15.51010 
1 1 1  -19   -1   10 o  192.516   11.343  428.792   49.837   0.0000   0.0000  428.792   49.837  ?   ?   192.516   11.343 0.000000 11.34267 
1 1 1  -19   -1   11 o  250.655   12.358  727.474   70.790   0.0000   0.0000  727.474   70.790  ?   ?   250.655   12.358 0.000000 12.35762 
1 1 1  -19   -1   12 o  119.936   11.035  167.415   29.999   0.0000   0.0000  167.415   29.999  ?   ?   119.936   11.035 0.000000 11.03450 
1 1 1  -19   -1   13 o  302.064   13.444  1060.04   92.863  1060.04   92.863   0.0000   0.0000  302.064   13.444  ?   ?  0.000000 13.44415 
1 1 1  -19   -1   14 o   71.975   8.6296   60.535   13.955   49.278   19.289   72.898   20.214   63.970   13.574   78.559   11.571 -14.58859 17.83626 
1 1 1  -19   -1   15 o  262.098   8.9495  793.229   53.694  739.433   74.984  849.844   76.923  252.003   13.024  270.387   12.443 -18.38412 18.01266 
1 1 1  -19   -1   16 o  386.957   11.009  1735.18   97.555  1731.52  136.927  1738.95  139.025  384.468   15.568  385.181   15.778 -0.7132874 22.16533 
1 1 1  -19   -1   17 o  231.744   8.6308  620.630   45.772  604.239   63.423  638.447   66.124  227.738   12.193  234.058   12.368 -6.320938 17.36712 
1 1 1  -19   -1   18 o  128.742   11.083  193.721   32.393  193.721   32.393   0.0000   0.0000  128.742   11.083  ?   ?  0.000000 11.08349 
1 1 1  -19   -1   19 o  261.505   8.5351  791.174   51.098  806.844   75.744  778.086   69.223  262.655   12.616  258.274   11.722 4.380920 17.22155 
1 1 1  -19   -1   20 o  362.480   14.245  1547.58  118.139   0.0000   0.0000  1547.58  118.139  ?   ?   362.480   14.245 0.000000 14.24481 
1 1 1  -19   -1   21 o  132.753   7.3158  204.256   22.178   0.0000   0.0000  204.256   22.178  ?   ?   132.753   7.3158 0.000000 7.315826 
1 1 1  -19   -1   23 o  119.116   7.2263  165.172   19.640   0.0000   0.0000  165.172   19.640  ?   ?   119.116   7.2263 0.000000 7.226261 
1 1 1  -19   -1   24 o   95.070   7.1288  105.645   15.424   0.0000   0.0000  105.645   15.424  ?   ?    95.070   7.1288 0.000000 7.128844 
1 1 1  -19   -1   25 o  105.159   7.1394  129.490   17.109   0.0000   0.0000  129.490   17.109  ?   ?   105.159   7.1394 0.000000 7.139381 
1 1 1  -19   -1   26 o  120.012   7.0450  168.898   19.297   0.0000   0.0000  168.898   19.297  ?   ?   120.012   7.0450 0.000000 7.045009 
1 1 1  -19   -1   27 o   77.872   7.5846   71.979   13.368   0.0000   0.0000   71.979   13.368  ?   ?    77.872   7.5846 0.000000 7.584552 
1 1 1  -19   -1   28 o   29.186   12.768  -0.7543   16.239   0.0000   0.0000  -0.7543   16.239  ?   ?    29.186   12.768 0.000000 12.76806 
1 1 1  -19   -1   29 o   54.340   16.467   40.876   22.283   0.0000   0.0000   40.876   22.283  ?   ?    54.340   16.467 0.000000 16.46731 
1 1 1  -19   -1   30 o   23.442   11.177 -18.0308   16.662   0.0000   0.0000 -18.0308   16.662  ?   ?    23.442   11.177 0.000000 11.17734 
1 1 1  -19   -1   31 o   56.515   9.1376   39.775   11.435   0.0000   0.0000   39.775   11.435  ?   ?    56.515   9.1376 0.000000 9.137625 
1 1 1  -19   -1   32 o   30.700   9.6063   11.801   7.5099   0.0000   0.0000   11.801   7.5099  ?   ?    30.700   9.6063 0.000000 9.606312 
1 1 1  -19   -1   33 o   40.120   10.917   21.393   10.306   0.0000   0.0000   21.393   10.306  ?   ?    40.120   10.917 0.000000 10.91678 
1 1 1  -19    0    1 o  981.640   22.885 11136.78  514.989 11472.17  728.782 10802.26  727.829  991.886   32.093  961.963   33.053 29.92303 46.07043 
1 1 1  -19    0    2 o  291.634   12.832  979.651   85.579   0.0000   0.0000  979.651   85.579  ?   ?   291.634   12.832 0.000000 12.83201 
1 1 1  -19    0    3 o  409.623   11.107  1929.59  104.200  1909.17  147.489  1949.93  147.234  406.758   15.847  411.118   15.651 -4.359283 22.27295 
1 1 1  -19    0    4 o  458.787   12.043  2422.56  126.555  2392.50  178.970  2452.62  178.981  454.963   17.190  460.699   16.976 -5.735687 24.15978 
1 1 1  -19    0    5 o  380.567   10.607  1666.38   92.451  1627.78  130.595  1705.16  130.896  375.380   15.207  384.274   14.887 -8.894043 21.28124 
1 1 1  -19    0    6 o  385.071   10.721  1706.85   94.545  1657.27  133.429  1756.84  133.986  378.576   15.407  389.884   15.019 -11.30823 21.51583 
1 1 1  -19    0    7 o  282.231   9.0295  916.478   58.346  886.457   82.144  947.044   82.887  277.006   12.972  286.388   12.656 -9.382416 18.12313 
1 1 1  -19    0    8 o   91.849   7.6142   97.572   15.888   84.402   21.494  113.435   23.591   84.864   11.331   98.712   10.590 -13.84707 15.50990 
1 1 1  -19    0    9 o   90.569   7.8866   94.976   16.212   91.848   22.852   98.145   23.002   88.536   11.533   91.625   11.182 -3.089386 16.06404 
1 1 1  -19    0   10 o  114.570   7.7530  151.558   20.243  148.643   28.870  154.377   28.391  112.991   11.297  115.235   10.876 -2.243469 15.68145 
1 1 1  -19    0   11 o  282.216   13.020  922.818   84.007   0.0000   0.0000  922.818   84.007  ?   ?   282.216   13.020 0.000000 13.01990 
1 1 1  -19    0   12 o  276.055   12.987  883.972   81.958   0.0000   0.0000  883.972   81.958  ?   ?   276.055   12.987 0.000000 12.98720 
1 1 1  -19    0   13 o  160.226   11.332  298.159   41.355   0.0000   0.0000  298.159   41.355  ?   ?   160.226   11.332 0.000000 11.33186 
1 1 1  -19    0   14 o  136.327   7.7452  214.617   24.106  235.831   33.879  192.864   34.306  142.512   10.443  128.560   11.771 13.95201 15.73536 
1 1 1  -19    0   15 o  395.307   11.143  1809.84  100.883  1853.42  142.258  1765.75  143.086  398.075   15.619  388.284   16.110 9.790466 22.43855 
1 1 1  -19    0   16 o   85.765   8.2590   85.561   16.038   89.810   22.240   80.957   23.148   87.337   11.378   82.588   12.627 4.749481 16.99732 
1 1 1  -19    0   17 o  237.950   8.6875  654.310   47.310  645.083   66.006  664.060   67.845  235.313   12.278  238.707   12.441 -3.394150 17.47960 
1 1 1  -19    0   18 o  213.262   8.5022  525.956   41.483  525.136   57.579  526.841   59.816  212.207   11.884  212.411   12.337 -0.2047882 17.12964 
1 1 1  -19    0   19 o   40.122   12.954   18.318   13.566   18.318   13.566   0.0000   0.0000   40.122   12.954  ?   ?  0.000000 12.95359 
1 1 1  -19    0   20 o  229.593   10.963  615.043   57.537   0.0000   0.0000  615.043   57.537  ?   ?   229.593   10.963 0.000000 10.96344 
1 1 1  -19    0   22 o  114.577   7.2327  152.551   18.900   0.0000   0.0000  152.551   18.900  ?   ?   114.577   7.2327 0.000000 7.232656 
1 1 1  -19    0   23 o   65.469   7.8003   50.501   11.477   0.0000   0.0000   50.501   11.477  ?   ?    65.469   7.8003 0.000000 7.800346 
1 1 1  -19    0   24 o  103.218   7.1139  124.430   16.730   0.0000   0.0000  124.430   16.730  ?   ?   103.218   7.1139 0.000000 7.113892 
1 1 1  -19    0   25 o  106.794   7.0990  133.515   17.281   0.0000   0.0000  133.515   17.281  ?   ?   106.794   7.0990 0.000000 7.098957 
1 1 1  -19    0   26 o   44.795   9.0085   24.524   8.9298   0.0000   0.0000   24.524   8.9298  ?   ?    44.795   9.0085 0.000000 9.008459 
1 1 1  -19    0   27 o   42.215   9.8358   22.139   9.3413   0.0000   0.0000   22.139   9.3413  ?   ?    42.215   9.8358 0.000000 9.835796 
1 1 1  -19    0   28 o   74.166   7.8092   65.787   13.078   0.0000   0.0000   65.787   13.078  ?   ?    74.166   7.8092 0.000000 7.809208 
1 1 1  -19    0   30 f   33.872   13.821   8.9164   16.952   0.0000   0.0000   8.9164   16.952  ?   ?    33.872   13.821 0.000000 13.82149 
1 1 1  -19    0   31 o   32.716   14.075   4.2278   19.067   0.0000   0.0000   4.2278   19.067  ?   ?    32.716   14.075 0.000000 14.07474 
1 1 1  -19    0   32 o   35.821   10.313   16.588   8.9252   0.0000   0.0000   16.588   8.9252  ?   ?    35.821   10.313 0.000000 10.31252 
1 1 1  -19    0   33 o   32.805   10.613   13.698   9.1039   0.0000   0.0000   13.698   9.1039  ?   ?    32.805   10.613 0.000000 10.61313 
1 1 1  -19    1    1 o  856.953   28.799  8543.68  564.967   0.0000   0.0000  8543.68  564.967  ?   ?   856.953   28.799 0.000000 28.79945 
1 1 1  -19    1    2 o  253.502   8.5081  738.443   49.374  697.639   70.001  778.839   69.650  246.031   12.452  260.067   11.713 -14.03641 17.09474 
1 1 1  -19    1    3 o  189.319   7.6966  412.031   33.334  417.299   47.231  406.802   47.052  190.253   10.875  187.827   10.975 2.426117 15.45031 
1 1 1  -19    1    4 o  377.384   10.541  1638.16   91.106  1592.16  128.989  1683.94  128.698  371.345   15.184  381.997   14.724 -10.65152 21.15089 
1 1 1  -19    1    5 o  309.086   9.3965  1098.72   66.503  1030.49   93.969  1167.19   94.130  298.743   13.758  318.110   12.935 -19.36707 18.88359 
1 1 1  -19    1    6 o  325.394   9.6764  1218.23   72.101  1323.53  102.056  1113.32  101.876  338.642   13.171  310.337   14.359 28.30576 19.48478 
1 1 1  -19    1    7 o   87.982   7.5430   89.551   15.067   92.162   20.449   86.449   22.285   88.930   10.216   85.876   11.618 3.053802 15.47046 
1 1 1  -19    1    8 o  288.821   9.1665  960.217   60.615  939.408   85.500  981.245   85.947  285.038   13.120  291.370   12.899 -6.332397 18.39901 
1 1 1  -19    1    9 o  575.661   14.476  3834.53  190.879  3840.62  269.730  3828.41  270.158  573.387   20.553  572.439   20.621 0.9484863 29.11445 
1 1 1  -19    1   10 o  243.184   8.6023  681.041   47.881  696.517   67.730  665.579   67.698  245.384   12.077  239.808   12.356 5.576279 17.27817 
1 1 1  -19    1   11 o  132.727   10.992  204.570   33.146   0.0000   0.0000  204.570   33.146  ?   ?   132.727   10.992 0.000000 10.99216 
1 1 1  -19    1   12 o  502.493   18.736  2957.66  215.450   0.0000   0.0000  2957.66  215.450  ?   ?   502.493   18.736 0.000000 18.73611 
1 1 1  -19    1   13 o  219.600   11.965  559.520   60.009   0.0000   0.0000  559.520   60.009  ?   ?   219.600   11.965 0.000000 11.96538 
1 1 1  -19    1   14 o  152.090   11.218  268.921   38.836   0.0000   0.0000  268.921   38.836  ?   ?   152.090   11.218 0.000000 11.21767 
1 1 1  -19    1   15 o  251.654   8.8536  731.176   50.997  741.421   71.551  720.597   72.706  252.544   12.397  248.853   12.787 3.691818 17.81006 
1 1 1  -19    1   16 o   62.809   9.1660   46.468   12.809   37.198   17.306   57.699   19.048   55.459   13.695   69.501   12.411 -14.04155 18.48183 
1 1 1  -19    1   17 o   67.814   8.7746   53.946   13.322   60.656   17.928   45.673   19.906   71.487   11.316   61.349   14.402 10.13779 18.31595 
1 1 1  -19    1   18 o  213.512   8.4766  527.187   41.407  524.721   57.891  529.770   59.251  212.089   11.955  213.039   12.183 -0.9500427 17.06886 
1 1 1  -19    1   19 o  138.256   11.941  224.182   37.476   0.0000   0.0000  224.182   37.476  ?   ?   138.256   11.941 0.000000 11.94107 
1 1 1  -19    1   20 o  268.301   8.7384  834.364   53.675  810.402   79.779  854.180   72.550  262.508   13.300  270.275   11.737 -7.766205 17.73886 
1 1 1  -19    1   21 o  228.629   10.960  611.849   57.277   0.0000   0.0000  611.849   57.277  ?   ?   228.629   10.960 0.000000 10.96022 
1 1 1  -19    1   22 o  206.910   10.450  502.320   49.408   0.0000   0.0000  502.320   49.408  ?   ?   206.910   10.450 0.000000 10.45012 
1 1 1  -19    1   23 o  110.278   7.1527  141.677   17.985   0.0000   0.0000  141.677   17.985  ?   ?   110.278   7.1527 0.000000 7.152718 
1 1 1  -19    1   24 o  140.835   7.2255  231.317   23.250   0.0000   0.0000  231.317   23.250  ?   ?   140.835   7.2255 0.000000 7.225494 
1 1 1  -19    1   25 o  116.431   8.8096  160.347   23.339   0.0000   0.0000  160.347   23.339  ?   ?   116.431   8.8096 0.000000 8.809629 
1 1 1  -19    1   26 o   49.702   9.6347   30.266   10.581   0.0000   0.0000   30.266   10.581  ?   ?    49.702   9.6347 0.000000 9.634724 
1 1 1  -19    1   27 o   91.816   7.3773   99.683   15.397   0.0000   0.0000   99.683   15.397  ?   ?    91.816   7.3773 0.000000 7.377288 
1 1 1  -19    1   28 o   93.352   7.2640  103.333   15.423   0.0000   0.0000  103.333   15.423  ?   ?    93.352   7.2640 0.000000 7.264000 
1 1 1  -19    1   29 o   43.979   9.9776   24.372   9.8275   0.0000   0.0000   24.372   9.8275  ?   ?    43.979   9.9776 0.000000 9.977591 
1 1 1  -19    1   31 o   35.390   13.973   12.492   16.733   0.0000   0.0000   12.492   16.733  ?   ?    35.390   13.973 0.000000 13.97253 
1 1 1  -19    1   32 o   81.860   16.320   96.469   29.551   0.0000   0.0000   96.469   29.551  ?   ?    81.860   16.320 0.000000 16.31981 
1 1 1  -19    1   33 o   36.084   10.504   16.957   9.2125   0.0000   0.0000   16.957   9.2125  ?   ?    36.084   10.504 0.000000 10.50377 
1 1 1  -19    2    1 o  715.793   17.183  5903.84  281.957  6129.36  399.105  5679.12  398.390  727.146   23.975  699.598   24.880 27.54858 34.55182 
1 1 1  -19    2    2 o  579.358   14.377  3863.42  190.951  3993.47  270.440  3734.14  269.651  587.526   20.109  567.937   20.746 19.58862 28.89218 
1 1 1  -19    2    3 o  428.270   11.469  2110.15  112.499  2071.99  159.469  2147.97  158.729  423.547   16.455  431.327   16.081 -7.780243 23.00807 
1 1 1  -19    2    4 o  236.808   8.3007  644.700   44.992  610.559   63.777  678.524   63.481  230.046   12.136  242.629   11.445 -12.58298 16.68204 
1 1 1  -19    2    5 o  318.275   9.5555  1165.20   69.641  1044.90   98.546  1285.23   98.429  300.703   14.337  333.811   12.887 -33.10803 19.27717 
1 1 1  -19    2    6 o  253.608   8.5666  739.787   49.733  717.265   70.295  762.357   70.372  249.244   12.341  257.030   11.976 -7.786682 17.19674 
1 1 1  -19    2    7 o  351.810   14.429  1431.56  116.122   0.0000   0.0000  1431.56  116.122  ?   ?   351.810   14.429 0.000000 14.42885 
1 1 1  -19    2    8 o  306.704   9.4438  1083.02   66.321  1084.12   93.868  1081.92   93.716  306.173   13.406  305.863   13.398 0.3098450 18.95341 
1 1 1  -19    2    9 o   93.366   7.7368  100.857   16.411   92.815   23.050  109.125   23.371   88.996   11.572   96.751   10.717 -7.755051 15.77173 
1 1 1  -19    2   10 o  419.891   11.462  2035.01  110.224  2017.12  155.702  2052.99  156.058  416.552   16.337  420.284   16.228 -3.731384 23.02687 
1 1 1  -19    2   11 o  410.848   11.332  1949.58  106.633  1983.30  150.622  1915.69  150.981  412.863   15.944  405.629   16.270 7.233307 22.77971 
1 1 1  -19    2   12 o  159.331   11.143  294.529   40.444   0.0000   0.0000  294.529   40.444  ?   ?   159.331   11.143 0.000000 11.14290 
1 1 1  -19    2   13 o  190.852   11.548  422.652   50.287   0.0000   0.0000  422.652   50.287  ?   ?   190.852   11.548 0.000000 11.54769 
1 1 1  -19    2   14 o  124.955   11.222  181.984   31.804   0.0000   0.0000  181.984   31.804  ?   ?   124.955   11.222 0.000000 11.22223 
1 1 1  -19    2   15 o  235.441   8.6663  639.889   46.695  644.298   65.756  635.404   66.321  235.436   12.225  233.749   12.421 1.687332 17.42822 
1 1 1  -19    2   16 o  237.292   8.7380  650.364   47.452  694.460   66.830  605.530   67.387  244.412   11.964  227.909   12.951 16.50346 17.63133 
1 1 1  -19    2   17 o  130.324   7.9435  196.521   23.619  186.132   32.362  208.362   34.550  126.205   11.305  133.565   11.393 -7.359856 16.04995 
1 1 1  -19    2   18 o  203.693   8.4359  479.855   39.307  480.844   54.770  478.804   56.443  203.038   11.818  202.485   12.216 0.5522919 16.99740 
1 1 1  -19    2   19 o  355.667   10.607  1469.82   86.385  1452.78  121.122  1487.46  123.238  351.187   15.080  355.307   15.165 -4.120026 21.38647 
1 1 1  -19    2   20 o   71.112   12.922   60.989   20.290   60.989   20.290   0.0000   0.0000   71.112   12.922  ?   ?  0.000000 12.92224 
1 1 1  -19    2   21 o  118.723   9.2492  164.763   24.975   0.0000   0.0000  164.763   24.975  ?   ?   118.723   9.2492 0.000000 9.249160 
1 1 1  -19    2   22 o   71.192   9.1314   59.973   14.560   0.0000   0.0000   59.973   14.560  ?   ?    71.192   9.1314 0.000000 9.131405 
1 1 1  -19    2   23 o   44.162   10.174   23.802   10.088   0.0000   0.0000   23.802   10.088  ?   ?    44.162   10.174 0.000000 10.17438 
1 1 1  -19    2   24 o   23.409   8.6640   5.0757   6.1644   0.0000   0.0000   5.0757   6.1644  ?   ?    23.409   8.6640 0.000000 8.663986 
1 1 1  -19    2   25 o   22.524   8.9752   3.2373   6.9644   0.0000   0.0000   3.2373   6.9644  ?   ?    22.524   8.9752 0.000000 8.975245 
1 1 1  -19    2   26 o   42.285   9.6917   22.063   9.1932   0.0000   0.0000   22.063   9.1932  ?   ?    42.285   9.6917 0.000000 9.691666 
1 1 1  -19    2   27 o   25.613   9.5802   6.1696   7.5752   0.0000   0.0000   6.1696   7.5752  ?   ?    25.613   9.5802 0.000000 9.580215 
1 1 1  -19    2   28 o   25.964   9.6916   6.4939   7.7443   0.0000   0.0000   6.4939   7.7443  ?   ?    25.964   9.6916 0.000000 9.691615 
1 1 1  -19    2   29 o   58.910   10.290   43.362   13.391   0.0000   0.0000   43.362   13.391  ?   ?    58.910   10.290 0.000000 10.28992 
1 1 1  -19    2   30 o   75.099   7.6887   67.825   13.050   0.0000   0.0000   67.825   13.050  ?   ?    75.099   7.6887 0.000000 7.688682 
1 1 1  -19    2   31 o   29.895   9.9991   10.712   8.0556   0.0000   0.0000   10.712   8.0556  ?   ?    29.895   9.9991 0.000000 9.999105 
1 1 1  -19    2   32 o   26.888   12.222  -5.1399   16.452   0.0000   0.0000  -5.1399   16.452  ?   ?    26.888   12.222 0.000000 12.22230 
1 1 1  -19    2   33 o   60.540   17.120   55.436   24.815   0.0000   0.0000   55.436   24.815  ?   ?    60.540   17.120 0.000000 17.12006 
1 1 1  -19    3    1 o  219.139   8.0437  551.863   40.340  564.260   57.033  539.451   57.066  221.319   11.278  216.359   11.547 4.959686 16.14123 
1 1 1  -19    3    2 o  565.555   14.107  3681.94  182.902  3880.21  258.986  3484.65  258.340  579.130   19.535  548.500   20.582 30.62933 28.37694 
1 1 1  -19    3    3 o  669.156   16.264  5165.13  249.483  5140.54  353.196  5189.61  352.450  664.997   23.204  668.232   23.042 -3.234741 32.70107 
1 1 1  -19    3    4 o  461.436   12.122  2451.92  128.117  2414.61  181.520  2488.95  180.853  456.799   17.366  463.869   17.036 -7.069946 24.32681 
1 1 1  -19    3    5 o  521.610   13.313  3137.16  159.060  3034.10  225.251  3239.66  224.638  511.315   19.251  528.601   18.567 -17.28528 26.74554 
1 1 1  -19    3    6 o  422.982   11.436  2061.16  110.788  1998.36  156.847  2123.68  156.509  415.347   16.506  428.334   15.967 -12.98752 22.96462 
1 1 1  -19    3    7 o  307.742   9.4374  1090.10   66.501  1144.01   94.410  1037.02   93.687  314.660   13.117  299.451   13.684 15.20883 18.95508 
1 1 1  -19    3    8 o  112.685   7.5216  146.521   19.319  134.421   27.847  157.749   26.824  107.406   11.488  116.640   10.132 -9.233543 15.31759 
1 1 1  -19    3    9 o  274.956   8.9870  870.542   56.571  849.127   80.144  891.807   79.863  270.881   12.943  277.692   12.578 -6.811554 18.04827 
1 1 1  -19    3   10 o  385.266   10.834  1712.47   95.593  1670.94  135.214  1753.98  135.163  379.244   15.586  388.694   15.198 -9.450317 21.76931 
1 1 1  -19    3   11 o  314.033   9.6704  1137.21   69.535  1134.68   98.273  1139.76   98.401  312.725   13.741  313.430   13.728 -0.7042542 19.42406 
1 1 1  -19    3   12 o  189.078   11.459  414.528   49.434   0.0000   0.0000  414.528   49.434  ?   ?   189.078   11.459 0.000000 11.45855 
1 1 1  -19    3   13 o  297.505   13.514  1028.81   91.925   0.0000   0.0000  1028.81   91.925  ?   ?   297.505   13.514 0.000000 13.51372 
1 1 1  -19    3   14 o  220.795   12.090  566.273   60.959   0.0000   0.0000  566.273   60.959  ?   ?   220.795   12.090 0.000000 12.08963 
1 1 1  -19    3   15 o  293.109   13.551  1000.61   90.810   0.0000   0.0000  1000.61   90.810  ?   ?   293.109   13.551 0.000000 13.55140 
1 1 1  -19    3   16 o  180.565   8.2043  376.576   33.872  362.488   47.394  391.284   48.427  176.432   11.786  183.384   11.578 -6.951782 16.52142 
1 1 1  -19    3   17 o   85.485   8.3190   85.080   16.097   89.389   22.074   80.188   23.523   87.088   11.325   82.058   12.932 5.029640 17.19004 
1 1 1  -19    3   18 o  196.941   8.3643  448.555   37.677  440.275   52.773  457.164   53.808  194.227   11.910  197.929   11.914 -3.702072 16.84583 
1 1 1  -19    3   19 o  121.526   11.386  173.309   31.352  173.309   31.352   0.0000   0.0000  121.526   11.386  ?   ?  0.000000 11.38626 
1 1 1  -19    3   20 o  105.437   8.3394  129.440   19.993  120.944   27.240  139.362   29.437  101.048   11.993  108.552   12.031 -7.504181 16.98733 
1 1 1  -19    3   21 o  160.478   11.923  303.832   43.551   0.0000   0.0000  303.832   43.551  ?   ?   160.478   11.923 0.000000 11.92345 
1 1 1  -19    3   22 o  191.376   10.247  430.138   44.791   0.0000   0.0000  430.138   44.791  ?   ?   191.376   10.247 0.000000 10.24683 
1 1 1  -19    3   23 o  134.038   9.2795  211.340   28.338   0.0000   0.0000  211.340   28.338  ?   ?   134.038   9.2795 0.000000 9.279548 
1 1 1  -19    3   24 o   74.830   8.0182   66.120   13.540   0.0000   0.0000   66.120   13.540  ?   ?    74.830   8.0182 0.000000 8.018220 
1 1 1  -19    3   25 o  125.596   7.4569  184.966   21.373   0.0000   0.0000  184.966   21.373  ?   ?   125.596   7.4569 0.000000 7.456876 
1 1 1  -19    3   26 o   38.064   10.587   17.903   9.5735   0.0000   0.0000   17.903   9.5735  ?   ?    38.064   10.587 0.000000 10.58728 
1 1 1  -19    3   27 o   39.258   10.048   19.206   9.0803   0.0000   0.0000   19.206   9.0803  ?   ?    39.258   10.048 0.000000 10.04839 
1 1 1  -19    3   28 o   39.571   10.061   19.651   9.1449   0.0000   0.0000   19.651   9.1449  ?   ?    39.571   10.061 0.000000 10.06050 
1 1 1  -19    3   29 o   70.432   7.9451   59.699   12.605   0.0000   0.0000   59.699   12.605  ?   ?    70.432   7.9451 0.000000 7.945138 
1 1 1  -19    3   30 o   42.868   9.8305   23.230   9.4545   0.0000   0.0000   23.230   9.4545  ?   ?    42.868   9.8305 0.000000 9.830508 
1 1 1  -19    3   31 o   93.976   9.0130  108.465   19.179   0.0000   0.0000  108.465   19.179  ?   ?    93.976   9.0130 0.000000 9.012965 
1 1 1  -19    3   32 o   41.878   9.9763   22.607   9.4404   0.0000   0.0000   22.607   9.4404  ?   ?    41.878   9.9763 0.000000 9.976319 
1 1 1  -19    4    1 o  432.259   11.542  2149.10  114.268  2045.56  161.630  2252.56  161.568  420.895   16.785  441.859   15.977 -20.96420 23.17309 
1 1 1  -19    4    2 o  408.794   11.116  1922.34  104.077  1862.22  147.240  1982.37  147.135  401.572   16.026  414.439   15.514 -12.86710 22.30540 
1 1 1  -19    4    3 o  239.691   8.3446  660.495   45.782  664.026   64.814  656.978   64.678  239.974   11.818  238.689   11.857 1.284729 16.74093 
1 1 1  -19    4    4 o  522.546   13.331  3147.61  159.559  2998.73  225.927  3295.76  225.375  508.415   19.420  533.338   18.461 -24.92331 26.79469 
1 1 1  -19    4    5 o  472.011   12.362  2567.68  133.650  2478.71  189.382  2655.95  188.641  462.378   17.900  478.849   17.213 -16.47168 24.83340 
1 1 1  -19    4    6 o  407.917   11.159  1916.90  104.253  1991.93  147.869  1842.74  147.008  414.849   15.576  398.853   16.111 15.99625 22.40941 
1 1 1  -19    4    7 o  374.638   10.571  1616.83   90.697  1732.30  128.640  1502.70  127.892  386.948   14.528  360.115   15.528 26.83405 21.26458 
1 1 1  -19    4    8 o  118.420   7.5457  161.765   20.378  125.267   29.096  196.906   28.549  103.468   12.521  130.470   9.6127 -27.00181 15.78545 
1 1 1  -19    4    9 o  283.657   9.1340  926.705   59.318  950.193   84.387  903.763   83.400  286.561   12.879  279.421   13.056 7.139832 18.33893 
1 1 1  -19    4   10 o   60.542   8.4025   42.961   11.348   51.906   15.922   33.726   16.177   66.248   10.860   52.982   13.332 13.26590 17.19534 
1 1 1  -19    4   11 o  209.084   8.1811  503.724   39.138  472.926   55.515  534.157   55.185  201.955   12.046  214.827   11.245 -12.87132 16.47853 
1 1 1  -19    4   12 o  231.672   8.5168  618.773   45.155  632.818   63.942  604.800   63.777  233.637   11.978  228.338   12.228 5.298904 17.11773 
1 1 1  -19    4   13 o  170.435   11.197  337.149   43.505   0.0000   0.0000  337.149   43.505  ?   ?   170.435   11.197 0.000000 11.19675 
1 1 1  -19    4   14 o  194.596   11.645  439.790   51.712   0.0000   0.0000  439.790   51.712  ?   ?   194.596   11.645 0.000000 11.64523 
1 1 1  -19    4   15 o   94.976   11.828  106.063   25.197   0.0000   0.0000  106.063   25.197  ?   ?    94.976   11.828 0.000000 11.82812 
1 1 1  -19    4   16 o  139.644   11.627  227.584   36.882   0.0000   0.0000  227.584   36.882  ?   ?   139.644   11.627 0.000000 11.62658 
1 1 1  -19    4   17 o  282.322   9.4275  922.333   60.930  921.334   85.934  923.343   86.404  280.826   13.387  281.109   13.447 -0.2830811 18.97441 
1 1 1  -19    4   18 o  369.908   15.494  1610.20  131.101  1610.20  131.101   0.0000   0.0000  369.908   15.494  ?   ?  0.000000 15.49444 
1 1 1  -19    4   19 o  116.802   11.770  160.558   31.086   0.0000   0.0000  160.558   31.086  ?   ?   116.802   11.770 0.000000 11.76994 
1 1 1  -19    4   20 o   93.290   8.3907  101.563   17.753  107.992   24.703   94.696   25.530   95.499   11.516   88.973   12.892 6.526215 17.28647 
1 1 1  -19    4   21 o  185.181   8.4534  398.843   35.792  355.842   49.672  445.279   51.618  173.357   12.585  194.452   11.633 -21.09561 17.13741 
1 1 1  -19    4   22 o  179.864   7.6683  376.233   31.546   0.0000   0.0000  376.233   31.546  ?   ?   179.864   7.6683 0.000000 7.668339 
1 1 1  -19    4   23 o  151.503   9.8002  270.651   33.855   0.0000   0.0000  270.651   33.855  ?   ?   151.503   9.8002 0.000000 9.800179 
1 1 1  -19    4   24 f  109.258   9.3323  141.437   23.151   0.0000   0.0000  141.437   23.151  ?   ?   109.258   9.3323 0.000000 9.332271 
1 1 1  -19    4   25 o   71.993   8.1114   61.521   13.154   0.0000   0.0000   61.521   13.154  ?   ?    71.993   8.1114 0.000000 8.111352 
1 1 1  -19    4   26 o   91.218   7.4657   98.203   15.475   0.0000   0.0000   98.203   15.475  ?   ?    91.218   7.4657 0.000000 7.465693 
1 1 1  -19    4   27 o   89.101   7.5137   94.101   15.204   0.0000   0.0000   94.101   15.204  ?   ?    89.101   7.5137 0.000000 7.513687 
1 1 1  -19    4   28 o  146.613   7.4931  254.658   25.101   0.0000   0.0000  254.658   25.101  ?   ?   146.613   7.4931 0.000000 7.493063 
1 1 1  -19    4   29 o   23.480   9.3582   3.8664   7.5733   0.0000   0.0000   3.8664   7.5733  ?   ?    23.480   9.3582 0.000000 9.358205 
1 1 1  -19    4   30 o   59.718   8.5436   43.623   11.363   0.0000   0.0000   43.623   11.363  ?   ?    59.718   8.5436 0.000000 8.543553 
1 1 1  -19    4   31 o   54.153   8.7201   36.343   10.458   0.0000   0.0000   36.343   10.458  ?   ?    54.153   8.7201 0.000000 8.720143 
1 1 1  -19    4   32 o   56.425   8.7437   39.572   10.944   0.0000   0.0000   39.572   10.944  ?   ?    56.425   8.7437 0.000000 8.743735 
1 1 1  -19    5    1 o  264.261   8.6900  802.662   52.573  812.144   74.428  793.219   74.271  265.458   12.263  262.326   12.385 3.132233 17.42957 
1 1 1  -19    5    2 o  144.824   7.3364  241.344   24.278  228.291   34.153  254.677   34.518  140.528   10.681  148.522   10.200 -7.994537 14.76930 
1 1 1  -19    5    3 o  465.011   12.193  2490.26  129.864  2466.38  183.730  2514.10  183.580  461.652   17.392  466.150   17.209 -4.497772 24.46655 
1 1 1  -19    5    4 o  199.536   7.9116  457.932   36.118  414.923   51.343  500.067   50.818  189.494   11.879  208.246   10.681 -18.75165 15.97439 
1 1 1  -19    5    5 f  279.664   8.9911  899.786   57.568  926.430   81.800  873.640   81.032  283.278   12.628  275.031   12.888 8.247009 18.04352 
1 1 1  -19    5    6 o  174.397   7.6937  350.035   30.683  380.943   43.756  320.133   43.038  181.637   10.554  166.354   11.354 15.28337 15.50121 
1 1 1  -19    5    7 o   62.631   8.6449   45.939   12.081   34.722   17.094   57.134   17.078   53.823   13.792   69.588   11.076 -15.76503 17.68909 
1 1 1  -19    5    8 o  283.905   9.1163  928.077   59.255  942.102   84.167  914.295   83.437  285.401   12.898  281.133   12.981 4.268494 18.29941 
1 1 1  -19    5    9 o  178.046   7.8805  365.132   32.085  349.130   45.964  380.338   44.808  173.591   11.617  181.338   10.828 -7.747650 15.88106 
1 1 1  -19    5   10 o  254.718   8.7379  747.529   50.948  784.607   72.341  711.041   71.764  260.349   12.154  247.707   12.680 12.64207 17.56436 
1 1 1  -19    5   11 o  127.584   7.5210  187.833   21.900  198.330   30.972  177.337   30.970  130.723   10.421  123.464   11.059 7.259293 15.19568 
1 1 1  -19    5   12 o   64.449   8.6572   48.680   12.468   40.553   18.164   55.920   17.144   57.988   13.854   68.698   11.277 -10.71029 17.86329 
1 1 1  -19    5   13 o  267.645   9.0263  826.541   55.303  864.015   78.560  789.729   77.864  272.809   12.596  260.664   13.072 12.14511 18.15290 
1 1 1  -19    5   14 o  312.615   13.883  1137.88   99.241   0.0000   0.0000  1137.88   99.241  ?   ?   312.615   13.883 0.000000 13.88253 
1 1 1  -19    5   15 o  211.231   11.913  518.704   57.451   0.0000   0.0000  518.704   57.451  ?   ?   211.231   11.913 0.000000 11.91259 
1 1 1  -19    5   16 o  198.448   11.793  458.393   53.408   0.0000   0.0000  458.393   53.408  ?   ?   198.448   11.793 0.000000 11.79289 
1 1 1  -19    5   17 o  249.005   12.785  723.641   72.738  723.641   72.738   0.0000   0.0000  249.005   12.785  ?   ?  0.000000 12.78525 
1 1 1  -19    5   18 o   24.161   10.666  -3.4271   11.569  -3.4271   11.569   0.0000   0.0000   24.161   10.666  ?   ?  0.000000 10.66581 
1 1 1  -19    5   19 o  162.736   8.1811  306.889   30.423  279.531   42.690  335.120   43.366  154.266   12.170  169.279   11.239 -15.01311 16.56547 
1 1 1  -19    5   20 o  195.167   12.220  448.194   54.399   0.0000   0.0000  448.194   54.399  ?   ?   195.167   12.220 0.000000 12.21987 
1 1 1  -19    5   21 o   80.543   8.9213   76.341   16.197   66.921   21.897   87.722   24.067   74.149   13.374   85.367   12.683 -11.21796 18.43141 
1 1 1  -19    5   22 o   93.225   6.1251  100.889   13.018  110.324   24.634   97.233   15.333   96.084   11.406   91.249   7.3934 4.834778 13.59244 
1 1 1  -19    5   23 o  116.887   7.6503  159.716   20.387   0.0000   0.0000  159.716   20.387  ?   ?   116.887   7.6503 0.000000 7.650307 
1 1 1  -19    5   24 o   22.225   9.8042  -2.4352   9.7585   0.0000   0.0000  -2.4352   9.7585  ?   ?    22.225   9.8042 0.000000 9.804186 
1 1 1  -19    5   25 o   92.775   9.4291  102.809   19.776   0.0000   0.0000  102.809   19.776  ?   ?    92.775   9.4291 0.000000 9.429085 
1 1 1  -19    5   26 o   52.350   9.0849   33.359   10.508   0.0000   0.0000   33.359   10.508  ?   ?    52.350   9.0849 0.000000 9.084851 
1 1 1  -19    5   27 o   73.528   8.0378   64.638   13.328   0.0000   0.0000   64.638   13.328  ?   ?    73.528   8.0378 0.000000 8.037830 
1 1 1  -19    5   28 o   51.566   9.1558   32.716   10.427   0.0000   0.0000   32.716   10.427  ?   ?    51.566   9.1558 0.000000 9.155837 
1 1 1  -19    5   29 o   80.032   7.6281   76.600   13.826   0.0000   0.0000   76.600   13.826  ?   ?    80.032   7.6281 0.000000 7.628081 
1 1 1  -19    5   30 o   88.743   7.5201   94.421   15.155   0.0000   0.0000   94.421   15.155  ?   ?    88.743   7.5201 0.000000 7.520050 
1 1 1  -19    5   31 o   41.486   9.8055   21.970   9.1770   0.0000   0.0000   21.970   9.1770  ?   ?    41.486   9.8055 0.000000 9.805527 
1 1 1  -19    5   32 o   43.775   9.6392   24.423   9.4109   0.0000   0.0000   24.423   9.4109  ?   ?    43.775   9.6392 0.000000 9.639210 
1 1 1  -19    6    1 o  507.910   13.009  2970.96  151.342  2919.27  214.465  3022.22  213.597  502.218   18.660  511.113   18.259 -8.894775 26.10751 
1 1 1  -19    6    2 o  659.987   16.098  5027.03  243.567  4846.64  344.715  5206.87  344.198  645.213   23.344  669.168   22.469 -23.95490 32.40079 
1 1 1  -19    6    3 o  220.789   8.1107  560.572   40.982  572.536   57.962  548.612   57.953  222.790   11.386  218.042   11.636 4.747604 16.28048 
1 1 1  -19    6    4 o  460.638   12.140  2445.16  128.090  2395.08  181.312  2495.05  180.982  454.610   17.430  464.125   17.039 -9.514801 24.37461 
1 1 1  -19    6    5 o  193.007   7.8723  428.609   34.759  388.696   49.451  467.584   48.866  183.331   11.829  201.305   10.627 -17.97348 15.90164 
1 1 1  -19    6    6 o  263.638   8.8009  799.867   53.116  793.777   75.589  805.806   74.655  262.082   12.618  264.107   12.365 -2.025299 17.66661 
1 1 1  -19    6    7 o  245.044   8.5530  691.137   47.973  713.178   68.335  669.719   67.363  248.426   12.035  240.685   12.249 7.741577 17.17200 
1 1 1  -19    6    8 o  266.014   8.8692  814.851   54.011  757.013   76.846  871.314   75.928  255.675   13.155  274.555   12.093 -18.87991 17.86907 
1 1 1  -19    6    9 o   57.279   9.5896   38.789   12.147   31.306   18.306   44.676   16.237   51.398   14.761   61.173   12.007 -9.775837 19.02755 
1 1 1  -19    6   10 o  296.181   9.3845  1011.31   63.638  1091.61   90.586  933.062   89.421  306.955   12.902  283.526   13.799 23.42960 18.89132 
1 1 1  -19    6   11 o  424.795   11.609  2086.39  112.949  2112.81  160.232  2060.29  159.240  425.634   16.453  420.255   16.561 5.379059 23.34435 
1 1 1  -19    6   12 o  410.620   11.388  1950.10  107.094  1861.77  151.865  2037.48  151.047  399.183   16.632  418.012   15.791 -18.82846 22.93401 
1 1 1  -19    6   13 o  235.934   12.198  646.191   65.749   0.0000   0.0000  646.191   65.749  ?   ?   235.934   12.198 0.000000 12.19771 
1 1 1  -19    6   14 o   58.309   13.551   41.049   17.767   0.0000   0.0000   41.049   17.767  ?   ?    58.309   13.551 0.000000 13.55064 
1 1 1  -19    6   15 o  115.747   11.285  156.553   29.563   0.0000   0.0000  156.553   29.563  ?   ?   115.747   11.285 0.000000 11.28462 
1 1 1  -19    6   16 o  157.208   11.371  288.002   40.702   0.0000   0.0000  288.002   40.702  ?   ?   157.208   11.371 0.000000 11.37078 
1 1 1  -19    6   17 o  137.681   11.249  221.367   35.196   0.0000   0.0000  221.367   35.196  ?   ?   137.681   11.249 0.000000 11.24898 
1 1 1  -19    6   18 o  107.640   8.1396  134.556   19.936  132.180   28.191  136.934   28.197  105.921   11.811  107.886   11.582 -1.964714 16.54204 
1 1 1  -19    6   19 o  281.005   13.606  929.566   87.386   0.0000   0.0000  929.566   87.386  ?   ?   281.005   13.606 0.000000 13.60568 
1 1 1  -19    6   20 o   91.441   8.4061   97.729   17.424   70.775   24.309  126.210   24.988   76.147   14.454  103.457   10.690 -27.30977 17.97742 
1 1 1  -19    6   21 o   82.443   8.6166   79.876   16.045   45.263   22.284  117.135   23.120   60.254   15.903   99.555   10.278 -39.30099 18.93562 
1 1 1  -19    6   22 o  100.394   8.8296  118.508   20.114  105.356   26.996  134.919   30.157   93.252   12.980  105.833   12.682 -12.58170 18.14693 
1 1 1  -19    6   23 o   94.762   7.8572  105.388   16.915   0.0000   0.0000  105.388   16.915  ?   ?    94.762   7.8572 0.000000 7.857186 
1 1 1  -19    6   24 o  179.173   7.8398  376.050   32.124   0.0000   0.0000  376.050   32.124  ?   ?   179.173   7.8398 0.000000 7.839792 
1 1 1  -19    6   25 o   39.292   11.477   18.997   10.982   0.0000   0.0000   18.997   10.982  ?   ?    39.292   11.477 0.000000 11.47704 
1 1 1  -19    6   26 o  124.582   9.2915  185.570   26.345   0.0000   0.0000  185.570   26.345  ?   ?   124.582   9.2915 0.000000 9.291459 
1 1 1  -19    6   27 o   76.181   9.4699   70.434   16.182   0.0000   0.0000   70.434   16.182  ?   ?    76.181   9.4699 0.000000 9.469949 
1 1 1  -19    6   28 o   64.269   8.1425   49.765   11.728   0.0000   0.0000   49.765   11.728  ?   ?    64.269   8.1425 0.000000 8.142508 
1 1 1  -19    6   29 o   99.202   7.5122  117.288   16.957   0.0000   0.0000  117.288   16.957  ?   ?    99.202   7.5122 0.000000 7.512198 
1 1 1  -19    6   30 o   48.232   9.3919   29.138   10.011   0.0000   0.0000   29.138   10.011  ?   ?    48.232   9.3919 0.000000 9.391878 
1 1 1  -19    6   31 o   82.218   7.7448   81.730   14.426   0.0000   0.0000   81.730   14.426  ?   ?    82.218   7.7448 0.000000 7.744833 
1 1 1  -19    7    1 o  260.795   8.6010  781.946   51.352  836.211   73.159  729.247   72.097  269.344   11.878  251.407   12.549 17.93668 17.27893 
1 1 1  -19    7    2 o  165.628   7.5033  315.584   28.415  297.283   40.246  333.775   40.126  160.397   11.012  170.076   10.340 -9.678589 15.10587 
1 1 1  -19    7    3 o  235.030   8.3231  635.305   44.774  629.177   63.724  641.281   62.923  233.474   11.946  235.750   11.679 -2.276474 16.70634 
1 1 1  -19    7    4 o  275.244   8.9172  871.586   56.191  901.990   79.742  841.598   79.195  279.520   12.476  269.924   12.835 9.595856 17.89937 
1 1 1  -19    7    5 o  139.365   7.4447  223.704   23.698  233.191   33.848  214.581   33.191  141.972   10.474  136.126   10.723 5.846329 14.98907 
1 1 1  -19    7    6 o  214.581   8.1422  529.895   39.980  568.493   56.884  492.216   56.202  221.882   11.220  206.315   11.934 15.56641 16.37982 
1 1 1  -19    7    7 o   53.756   8.9426   34.118   10.633   49.479   15.658   20.974   14.485   64.659   10.955   42.778   13.335 21.88037 17.25741 
1 1 1  -19    7    8 o  220.320   8.2944  558.975   41.818  588.904   59.523  529.807   58.762  225.669   11.544  213.933   12.030 11.73601 16.67316 
1 1 1  -19    7    9 o  183.814   7.9453  389.256   33.401  446.382   48.107  336.089   46.411  196.475   10.721  170.198   11.971 26.27669 16.07055 
1 1 1  -19    7   10 o  200.939   8.0950  465.257   37.213  472.323   53.176  458.476   52.094  201.918   11.536  198.938   11.471 2.979462 16.26872 
1 1 1  -19    7   11 o  159.653   11.097  295.729   40.361  295.729   40.361   0.0000   0.0000  159.653   11.097  ?   ?  0.000000 11.09690 
1 1 1  -19    7   12 o   19.597   8.5756  -1.7101   7.3301  -3.7842   8.9874   2.4107   12.668   20.760   9.2687   28.544   11.829 -7.784653 15.02755 
1 1 1  -19    7   13 o  118.123   7.6872  161.257   20.703  150.502   29.190  172.145   29.369  113.530   11.368  121.622   10.641 -8.091972 15.57110 
1 1 1  -19    7   14 o  218.749   8.5263  552.296   42.675  507.687   60.781  595.667   59.931  208.810   12.758  226.540   11.578 -17.73058 17.22891 
1 1 1  -19    7   15 o  193.715   11.738  436.563   51.881   0.0000   0.0000  436.563   51.881  ?   ?   193.715   11.738 0.000000 11.73775 
1 1 1  -19    7   17 o  142.275   11.199  236.396   36.231   0.0000   0.0000  236.396   36.231  ?   ?   142.275   11.199 0.000000 11.19862 
1 1 1  -19    7   18 o   46.087   13.871   25.172   15.849   0.0000   0.0000   25.172   15.849  ?   ?    46.087   13.871 0.000000 13.87067 
1 1 1  -19    7   19 o  148.315   8.1159  255.254   27.489  296.268   39.076  215.073   38.678  159.107   10.777  134.892   12.655 24.21527 16.62235 
1 1 1  -19    7   20 o   68.467   9.0746   55.404   13.893   39.889   19.419   71.672   19.884   56.875   14.765   77.395   11.561 -20.51967 18.75308 
1 1 1  -19    7   21 o  137.358   8.4063  220.267   26.343  185.732   36.193  259.174   38.416  124.547   12.861  147.945   11.415 -23.39796 17.19650 
1 1 1  -19    7   22 o   67.917   9.5247   55.033   14.423   55.713   19.411   54.195   21.550   67.283   13.056   65.854   14.652 1.429054 19.62497 
1 1 1  -19    7   23 f  167.509   7.8366  328.046   30.010   0.0000   0.0000  328.046   30.010  ?   ?   167.509   7.8366 0.000000 7.836603 
1 1 1  -19    7   24 o   54.297   9.3538   35.686   11.223   0.0000   0.0000   35.686   11.223  ?   ?    54.297   9.3538 0.000000 9.353782 
1 1 1  -19    7   25 o   50.621   9.6594   31.361   10.801   0.0000   0.0000   31.361   10.801  ?   ?    50.621   9.6594 0.000000 9.659413 
1 1 1  -19    7   26 o   89.262   9.3522   95.848   18.854   0.0000   0.0000   95.848   18.854  ?   ?    89.262   9.3522 0.000000 9.352213 
1 1 1  -19    7   27 o   71.274   9.6207   61.906   15.318   0.0000   0.0000   61.906   15.318  ?   ?    71.274   9.6207 0.000000 9.620749 
1 1 1  -19    7   28 o   81.321   9.2107   80.200   16.869   0.0000   0.0000   80.200   16.869  ?   ?    81.321   9.2107 0.000000 9.210710 
1 1 1  -19    7   29 o   33.027   9.8177   13.517   7.9775   0.0000   0.0000   13.517   7.9775  ?   ?    33.027   9.8177 0.000000 9.817709 
1 1 1  -19    7   30 o   53.909   8.8264   35.916   10.531   0.0000   0.0000   35.916   10.531  ?   ?    53.909   8.8264 0.000000 8.826384 
1 1 1  -19    7   31 o   75.872   7.7510   69.628   13.292   0.0000   0.0000   69.628   13.292  ?   ?    75.872   7.7510 0.000000 7.751014 
1 1 1  -19    8    1 f  570.227   14.251  3748.39  186.286  3575.41  264.324  3919.10  262.579  554.748   20.822  581.226   19.735 -26.47754 28.68843 
1 1 1  -19    8    2 o  261.950   8.6778  789.178   52.039  794.385   74.238  784.148   72.967  262.358   12.378  260.677   12.245 1.680511 17.41116 
1 1 1  -19    8    3 o  154.476   7.5047  274.671   26.497  284.620   37.847  265.107   37.108  156.938   10.582  151.416   10.761 5.522003 15.09183 
1 1 1  -19    8    4 o  291.983   9.1645  981.047   61.267  975.185   87.065  986.798   86.230  290.514   13.107  292.279   12.901 -1.764313 18.39110 
1 1 1  -19    8    5 o  405.493   11.127  1894.91  103.331  1956.56  146.624  1834.08  145.646  410.979   15.591  397.776   16.005 13.20279 22.34349 
1 1 1  -19    8    6 o  131.126   7.4275  198.157   22.236  230.090   31.924  168.067   30.989  141.052   9.9365  120.244   11.377 20.80859 15.10555 
1 1 1  -19    8    7 o  342.550   10.079  1352.32   79.066  1369.76  112.209  1335.12  111.427  343.823   14.267  339.418   14.353 4.404907 20.23751 
1 1 1  -19    8    8 o   68.875   8.3058   55.343   12.850   66.669   19.284   46.297   17.233   75.164   11.561   62.223   12.515 12.94096 17.03816 
1 1 1  -19    8    9 o   72.307   7.9369   60.847   12.940   57.333   18.798   64.011   17.840   69.441   12.256   73.718   10.883 -4.277229 16.39099 
1 1 1  -19    8   10 o  120.691   11.121  169.554   30.423  169.554   30.423   0.0000   0.0000  120.691   11.121  ?   ?  0.000000 11.12067 
1 1 1  -19    8   11 o  141.339   7.7973  230.537   25.166  239.628   36.509  222.306   34.738  143.607   11.178  138.309   11.048 5.297318 15.71620 
1 1 1  -19    8   12 o  146.118   7.6932  246.354   25.679  250.577   36.827  242.358   35.825  146.864   11.019  144.443   10.899 2.421066 15.49865 
1 1 1  -19    8   13 o   78.586   8.0468   71.848   14.292   97.504   20.159   45.921   20.266   91.412   9.7715   61.621   14.576 29.79096 17.54812 
1 1 1  -19    8   14 o  245.452   8.8405  695.633   49.663  691.108   70.901  699.992   69.586  243.699   12.735  245.356   12.412 -1.657211 17.78320 
1 1 1  -19    8   16 o  133.319   11.207  207.523   33.934   0.0000   0.0000  207.523   33.934  ?   ?   133.319   11.207 0.000000 11.20689 
1 1 1  -19    8   17 o  162.312   11.561  307.873   42.737   0.0000   0.0000  307.873   42.737  ?   ?   162.312   11.561 0.000000 11.56128 
1 1 1  -19    8   18 f   39.208   13.200   16.946   14.037   0.0000   0.0000   16.946   14.037  ?   ?    39.208   13.200 0.000000 13.20037 
1 1 1  -19    8   19 o   23.531   10.564  -5.3427   11.850   0.0000   0.0000  -5.3427   11.850  ?   ?    23.531   10.564 0.000000 10.56402 
1 1 1  -19    8   20 o  289.941   9.7835  981.935   64.935  842.853   91.982  1120.12   91.684  265.107   15.199  307.493   13.036 -42.38599 20.02344 
1 1 1  -19    8   21 o  194.459   8.6740  441.505   38.570  369.146   53.975  517.012   55.137  175.474   13.522  209.015   11.552 -33.54103 17.78465 
1 1 1  -19    8   22 o  111.582   8.5072  146.208   21.597  129.876   29.525  165.006   31.675  103.609   12.695  117.271   11.949 -13.66096 17.43410 
1 1 1  -19    8   23 o   43.920   9.6391   23.572   9.4381  -3.9834   21.470   30.172   10.508   32.877   14.521   49.843   9.5436 -16.96642 17.37651 
1 1 1  -19    8   24 o  147.883   7.6436  256.440   25.825   0.0000   0.0000  256.440   25.825  ?   ?   147.883   7.6436 0.000000 7.643629 
1 1 1  -19    8   25 o  176.227   7.9393  365.818   31.992   0.0000   0.0000  365.818   31.992  ?   ?   176.227   7.9393 0.000000 7.939262 
1 1 1  -19    8   26 o   44.429   9.5363   24.405   9.4222   0.0000   0.0000   24.405   9.4222  ?   ?    44.429   9.5363 0.000000 9.536268 
1 1 1  -19    8   27 o  133.266   9.3168  213.548   28.284   0.0000   0.0000  213.548   28.284  ?   ?   133.266   9.3168 0.000000 9.316812 
1 1 1  -19    8   28 o   61.267   9.8973   46.335   13.427   0.0000   0.0000   46.335   13.427  ?   ?    61.267   9.8973 0.000000 9.897295 
1 1 1  -19    8   29 o   25.391   9.7645   5.7230   8.0021   0.0000   0.0000   5.7230   8.0021  ?   ?    25.391   9.7645 0.000000 9.764513 
1 1 1  -19    8   30 o   43.011   9.4842   23.348   9.0996   0.0000   0.0000   23.348   9.0996  ?   ?    43.011   9.4842 0.000000 9.484207 
1 1 1  -19    8   31 o   35.086   9.9318   15.603   8.3472   0.0000   0.0000   15.603   8.3472  ?   ?    35.086   9.9318 0.000000 9.931823 
1 1 1  -19    9    1 o  107.306   7.4310  132.835   18.167  139.438   25.963  126.500   25.429  109.620   10.458  104.318   10.789 5.301697 15.02572 
1 1 1  -19    9    2 o  377.577   10.565  1641.33   91.358  1603.17  130.202  1678.34  128.219  372.260   15.290  381.032   14.706 -8.771484 21.21446 
1 1 1  -19    9    3 f  217.316   8.0846  543.291   40.206  558.036   57.608  529.288   56.140  219.849   11.470  214.095   11.480 5.754745 16.22840 
1 1 1  -19    9    4 o  267.159   8.7718  821.324   53.650  866.710   76.530  777.464   75.233  273.954   12.217  259.358   12.692 14.59570 17.61613 
1 1 1  -19    9    5 o   29.257   10.154   8.8205   8.3192   17.368   11.792   0.3499   11.739   38.884   12.017   26.440   11.198 12.44483 16.42577 
1 1 1  -19    9    6 o  387.134   10.813  1728.02   95.873  1790.21  136.258  1667.05  134.922  392.940   15.155  379.044   15.560 13.89560 21.72079 
1 1 1  -19    9    7 o   76.341   7.7470   67.676   13.370   60.189   19.482   74.341   18.383   71.198   12.386   79.681   10.305 -8.482452 16.11204 
1 1 1  -19    9    8 o  227.831   8.4040  597.965   43.818  612.315   62.546  584.134   61.405  229.979   11.904  224.598   11.969 5.381104 16.88115 
1 1 1  -19    9    9 o   48.908   13.089   28.635   14.964   28.635   14.964   0.0000   0.0000   48.908   13.089  ?   ?  0.000000 13.08903 
1 1 1  -19    9   10 o  352.754   10.347  1436.67   83.583  1454.04  118.772  1419.62  117.644  353.598   14.684  349.368   14.722 4.229889 20.79328 
1 1 1  -19    9   11 o  143.669   7.7874  238.190   25.552  253.605   37.219  224.447   35.143  147.767   11.068  138.953   11.125 8.813187 15.69279 
1 1 1  -19    9   12 o  186.000   8.1331  399.069   34.596  399.018   49.595  399.118   48.283  185.359   11.732  185.447   11.413 -0.8799744E-01 16.36689 
1 1 1  -19    9   13 o  161.043   7.8830  299.331   29.014  303.455   41.624  295.433   40.464  161.568   11.309  159.442   11.141 2.126801 15.87513 
1 1 1  -19    9   14 o  371.914   15.504  1618.97  131.893  1618.97  131.893   0.0000   0.0000  371.914   15.504  ?   ?  0.000000 15.50363 
1 1 1  -19    9   15 o  127.272   7.9798  187.428   23.165  197.334   33.842  178.695   31.776  129.970   11.476  123.661   11.335 6.309319 16.13012 
1 1 1  -19    9   16 o  195.044   11.736  443.608   52.231   0.0000   0.0000  443.608   52.231  ?   ?   195.044   11.736 0.000000 11.73566 
1 1 1  -19    9   17 o  133.490   11.278  208.675   34.191   0.0000   0.0000  208.675   34.191  ?   ?   133.490   11.278 0.000000 11.27809 
1 1 1  -19    9   18 o   80.721   12.609   78.019   22.570   0.0000   0.0000   78.019   22.570  ?   ?    80.721   12.609 0.000000 12.60864 
1 1 1  -19    9   19 o  270.271   13.356  864.140   82.498   0.0000   0.0000  864.140   82.498  ?   ?   270.271   13.356 0.000000 13.35644 
1 1 1  -19    9   20 o   50.129   13.808   30.859   16.372   0.0000   0.0000   30.859   16.372  ?   ?    50.129   13.808 0.000000 13.80793 
1 1 1  -19    9   21 o  180.501   8.4358  380.490   34.810  349.931   49.541  410.291   48.923  171.076   12.723  185.982   11.531 -14.90561 17.17126 
1 1 1  -19    9   22 o   95.710   9.2158  108.365   19.971   86.054   30.999  124.196   26.111   82.176   17.016  101.727   11.392 -19.55189 20.47737 
1 1 1  -19    9   23 o  163.297   8.8063  314.016   32.844  375.945   48.316  260.813   44.783  176.757   11.995  146.145   13.520 30.61124 18.07396 
1 1 1  -19    9   24 f  151.007   7.5887  267.547   26.186   0.0000   0.0000  267.547   26.186  ?   ?   151.007   7.5887 0.000000 7.588734 
1 1 1  -19    9   25 o   25.947   9.8752   5.9201   8.1284   0.0000   0.0000   5.9201   8.1284  ?   ?    25.947   9.8752 0.000000 9.875188 
1 1 1  -19    9   26 o   47.326   9.4556   27.611   9.8995   0.0000   0.0000   27.611   9.8995  ?   ?    47.326   9.4556 0.000000 9.455570 
1 1 1  -19    9   27 o   43.474   9.6410   23.505   9.3565   0.0000   0.0000   23.505   9.3565  ?   ?    43.474   9.6410 0.000000 9.641029 
1 1 1  -19    9   28 o   48.203   10.588   29.311   11.379   0.0000   0.0000   29.311   11.379  ?   ?    48.203   10.588 0.000000 10.58753 
1 1 1  -19    9   30 f   26.331   9.9771   6.6537   8.2748   0.0000   0.0000   6.6537   8.2748  ?   ?    26.331   9.9771 0.000000 9.977091 
1 1 1  -19   10    1 o  567.347   14.138  3713.67  183.878  3861.08  261.134  3568.71  258.964  576.373   19.793  553.844   20.431 22.52856 28.44633 
1 1 1  -19   10    2 o  126.378   7.3710  184.033   21.262  190.186   30.489  178.206   29.666  128.146   10.470  124.009   10.535 4.137367 14.85282 
1 1 1  -19   10    3 o   83.840   7.7643   81.437   14.753   66.295   21.068   96.007   20.667   74.805   12.742   90.796   10.100 -15.99144 16.25914 
1 1 1  -19   10    4 o   65.881   8.2521   50.657   12.190   41.423   17.605   59.162   16.896   58.754   13.372   70.896   10.732 -12.14208 17.14590 
1 1 1  -19   10    5 o  294.375   9.2024  997.869   62.025  1009.92   88.562  986.267   86.895  295.453   13.108  291.985   13.015 3.468018 18.47169 
1 1 1  -19   10    6 o  393.613   10.908  1787.08   98.336  1870.09  139.888  1706.00  138.264  401.470   15.227  383.258   15.771 18.21271 21.92196 
1 1 1  -19   10    7 o  156.213   7.6563  281.206   27.334  251.829   39.365  308.561   37.986  147.250   11.759  163.330   10.196 -16.07986 15.56378 
1 1 1  -19   10    8 o  155.027   11.014  278.659   38.888  278.659   38.888   0.0000   0.0000  155.027   11.014  ?   ?  0.000000 11.01396 
1 1 1  -19   10    9 f  180.120   7.8895  373.922   32.498  365.191   46.837  382.028   45.129  177.438   11.578  181.620   10.889 -4.182159 15.89376 
1 1 1  -19   10   10 o  246.377   8.6738  699.858   48.914  690.096   69.777  709.289   68.587  243.880   12.523  247.348   12.133 -3.467712 17.43620 
1 1 1  -19   10   11 o  286.425   9.3236  946.648   61.138  993.362   87.302  901.689   85.647  292.490   13.053  278.527   13.453 13.96277 18.74492 
1 1 1  -19   10   12 o  172.575   8.0350  343.649   31.701  328.753   45.689  357.476   44.020  168.107   11.933  175.520   10.995 -7.413345 16.22663 
1 1 1  -19   10   13 o   42.782   13.305   21.158   14.430   21.158   14.430   0.0000   0.0000   42.782   13.305  ?   ?  0.000000 13.30502 
1 1 1  -19   10   14 o  112.295   7.8441  145.984   20.066  128.079   28.750  162.992   28.020  104.364   12.250  118.259   10.443 -13.89542 16.09664 
1 1 1  -19   10   15 o   67.623   12.373   54.758   18.475   0.0000   0.0000   54.758   18.475  ?   ?    67.623   12.373 0.000000 12.37338 
1 1 1  -19   10   16 o  210.983   8.5495  515.067   41.265  543.106   59.275  488.698   57.482  215.677   12.036  204.465   12.321 11.21228 17.22418 
1 1 1  -19   10   17 o   24.687   10.460   0.4592   10.249   0.0000   0.0000   0.4592   10.249  ?   ?    24.687   10.460 0.000000 10.46019 
1 1 1  -19   10   18 o   95.041   11.499  107.040   24.545   0.0000   0.0000  107.040   24.545  ?   ?    95.041   11.499 0.000000 11.49931 
1 1 1  -19   10   19 o  222.236   12.636  584.348   64.111   0.0000   0.0000  584.348   64.111  ?   ?   222.236   12.636 0.000000 12.63612 
1 1 1  -19   10   20 o   74.601   13.687   68.183   22.545   0.0000   0.0000   68.183   22.545  ?   ?    74.601   13.687 0.000000 13.68714 
1 1 1  -19   10   21 o   64.873   13.772   52.245   19.848   0.0000   0.0000   52.245   19.848  ?   ?    64.873   13.772 0.000000 13.77229 
1 1 1  -19   10   22 o   94.329   9.4212  105.573   20.101  128.440   31.423   89.737   26.151  102.324   13.743   85.219   13.862 17.10480 19.51976 
1 1 1  -19   10   23 o   52.053   12.461   33.876   14.672   55.365   24.814   22.324   18.193   65.375   16.546   43.761   15.024 21.61359 22.34887 
1 1 1  -19   10   25 o  114.420   7.3967  154.271   19.298   0.0000   0.0000  154.271   19.298  ?   ?   114.420   7.3967 0.000000 7.396691 
1 1 1  -19   10   26 o   66.630   7.9595   53.114   11.918   0.0000   0.0000   53.114   11.918  ?   ?    66.630   7.9595 0.000000 7.959512 
1 1 1  -19   10   27 f   64.076   8.0825   49.355   11.609   0.0000   0.0000   49.355   11.609  ?   ?    64.076   8.0825 0.000000 8.082526 
1 1 1  -19   10   28 o  104.213   7.3770  129.162   17.510   0.0000   0.0000  129.162   17.510  ?   ?   104.213   7.3770 0.000000 7.377039 
1 1 1  -19   10   29 o   68.867   7.7315   57.166   11.995   0.0000   0.0000   57.166   11.995  ?   ?    68.867   7.7315 0.000000 7.731505 
1 1 1  -19   11    1 o  429.191   11.484  2122.62  112.891  2042.63  160.641  2200.68  158.681  419.774   16.727  435.967   15.904 -16.19336 23.08061 
1 1 1  -19   11    2 o  164.585   7.5752  311.806   28.505  316.461   40.605  307.283   40.025  165.461   10.764  163.033   10.769 2.428040 15.22611 
1 1 1  -19   11    3 o  190.679   7.7706  418.430   33.896  445.619   48.764  393.015   47.148  196.418   10.872  184.377   11.208 12.04071 15.61461 
1 1 1  -19   11    4 o   48.278   9.6814   27.775   10.342   25.414   14.741   30.064   14.512   46.356   13.224   50.078   12.642 -3.722023 18.29446 
1 1 1  -19   11    5 f  245.793   8.5505  695.651   48.106  652.495   68.887  736.731   67.209  237.375   12.705  252.472   11.644 -15.09644 17.23358 
1 1 1  -19   11    6 o  383.669   10.744  1698.27   94.405  1673.41  134.558  1722.37  132.483  379.522   15.498  385.195   15.032 -5.672607 21.59082 
1 1 1  -19   11    7 f  205.144   11.650  487.393   54.562  487.393   54.562   0.0000   0.0000  205.144   11.650  ?   ?  0.000000 11.64993 
1 1 1  -19   11    8 o  144.250   7.6655  239.969   25.258  213.823   36.357  264.359   35.114  135.545   11.819  151.085   10.198 -15.53984 15.61031 
1 1 1  -19   11    9 o  655.505   16.220  5003.14  243.743  4972.00  345.860  5033.88  343.561  647.713   23.331  652.018   23.021 -4.304260 32.77646 
1 1 1  -19   11   10 o  134.136   7.7721  207.706   23.797  216.859   34.174  199.089   33.156  136.594   11.007  130.814   11.163 5.779846 15.67668 
1 1 1  -19   11   11 o  235.415   8.5905  639.258   46.283  666.176   66.463  613.914   64.491  239.584   12.141  229.937   12.279 9.647095 17.26757 
1 1 1  -19   11   12 o   32.600   13.135   5.6174   15.090   5.6174   15.090   0.0000   0.0000   32.600   13.135  ?   ?  0.000000 13.13542 
1 1 1  -19   11   13 o  375.161   10.825  1629.87   92.998  1777.19  132.653  1487.48  130.414  390.021   14.864  356.226   16.011 33.79544 21.84652 
1 1 1  -19   11   14 o  117.732   7.8390  160.426   21.036  161.210   30.287  159.695   29.241  117.396   11.397  116.910   11.041 0.4859772 15.86826 
1 1 1  -19   11   15 o  353.416   10.582  1449.14   85.635  1352.90  121.938  1542.80  120.292  338.998   15.734  362.770   14.494 -23.77173 21.39197 
1 1 1  -19   11   16 o  134.942   8.0458  211.024   24.776  231.255   36.098  193.005   34.068  140.565   11.297  128.232   11.719 12.33325 16.27751 
1 1 1  -19   11   17 f  127.735   8.0139  189.406   23.349  175.069   34.339  201.734   31.842  121.682   12.487  131.219   10.678 -9.536964 16.42977 
1 1 1  -19   11   18 o  250.284   13.070  740.277   74.733   0.0000   0.0000  740.277   74.733  ?   ?   250.284   13.070 0.000000 13.07046 
1 1 1  -19   11   19 o  151.154   11.720  270.455   40.295   0.0000   0.0000  270.455   40.295  ?   ?   151.154   11.720 0.000000 11.72024 
1 1 1  -19   11   20 o  112.114   12.106  150.464   30.622   0.0000   0.0000  150.464   30.622  ?   ?   112.114   12.106 0.000000 12.10616 
1 1 1  -19   11   21 o  119.343   12.099  171.122   32.645   0.0000   0.0000  171.122   32.645  ?   ?   119.343   12.099 0.000000 12.09926 
1 1 1  -19   11   22 o  148.385   12.096  265.156   40.789   0.0000   0.0000  265.156   40.789  ?   ?   148.385   12.096 0.000000 12.09577 
1 1 1  -19   11   23 o  111.824   8.9574  148.256   22.771  185.683   33.839  117.284   30.783  123.618   12.095   96.909   14.284 26.70972 18.71723 
1 1 1  -19   11   24 o   38.919   12.844   18.057   13.303   27.643   22.460   12.877   16.510   47.808   16.678   36.793   14.057 11.01555 21.81203 
1 1 1  -19   11   25 o   66.554   14.348   57.204   21.245   0.0000   0.0000   57.204   21.245  ?   ?    66.554   14.348 0.000000 14.34760 
1 1 1  -19   11   26 o   87.224   7.6068   90.278   15.058   0.0000   0.0000   90.278   15.058  ?   ?    87.224   7.6068 0.000000 7.606781 
1 1 1  -19   11   27 o   37.423   9.9621   17.513   8.6971   0.0000   0.0000   17.513   8.6971  ?   ?    37.423   9.9621 0.000000 9.962091 
1 1 1  -19   11   28 o   50.848   8.6474   31.753   9.7195   0.0000   0.0000   31.753   9.7195  ?   ?    50.848   8.6474 0.000000 8.647395 
1 1 1  -19   11   29 o   72.166   7.4766   62.524   12.190   0.0000   0.0000   62.524   12.190  ?   ?    72.166   7.4766 0.000000 7.476625 
1 1 1  -19   12    1 o  190.432   7.6718  417.254   33.423  432.166   48.183  403.425   46.401  193.441   10.910  186.881   10.878 6.559677 15.40622 
1 1 1  -19   12    2 o  183.796   7.6487  388.778   32.157  345.750   46.370  428.643   44.633  172.805   11.776  192.721   10.138 -19.91609 15.53858 
1 1 1  -19   12    3 o   55.052   8.6706   35.692   10.581   38.285   15.542   33.451   14.446   56.526   12.341   52.809   12.181 3.716793 17.34005 
1 1 1  -19   12    4 o  129.447   7.4199  193.182   21.926  176.454   31.545  208.819   30.499  123.205   11.294  134.301   9.9775 -11.09621 15.07007 
1 1 1  -19   12    5 o  148.974   7.4844  255.727   25.478  278.294   36.750  234.842   35.354  155.061   10.399  142.307   10.921 12.75374 15.07945 
1 1 1  -19   12    6 o  379.268   15.331  1671.78  133.023  1671.78  133.023   0.0000   0.0000  379.268   15.331  ?   ?  0.000000 15.33121 
1 1 1  -19   12    7 f  130.656   7.4702  196.915   22.282  189.037   32.009  204.322   31.036  127.519   11.059  132.732   10.280 -5.212936 15.09870 
1 1 1  -19   12    8 o  512.330   13.254  3041.79  155.540  3001.83  221.362  3080.75  218.598  505.983   19.118  512.893   18.623 -6.909912 26.68921 
1 1 1  -19   12    9 o   85.603   8.1440   85.090   15.789   88.528   22.885   81.966   21.813   86.734   11.816   83.415   11.731 3.318344 16.65046 
1 1 1  -19   12   10 o  317.182   9.7464  1161.47   70.784  1159.99  101.376  1162.88   98.878  315.769   14.040  316.284   13.669 -0.5155029 19.59492 
1 1 1  -19   12   11 o  198.234   11.849  456.509   53.602  456.509   53.602   0.0000   0.0000  198.234   11.849  ?   ?  0.000000 11.84913 
1 1 1  -19   12   12 o  516.173   13.455  3099.25  159.073  3168.56  226.368  3031.63  223.585  518.103   19.092  506.621   19.287 11.48276 27.13779 
1 1 1  -19   12   13 o  181.235   8.1293  379.322   33.689  403.517   49.028  357.681   46.369  186.246   11.540  175.293   11.604 10.95297 16.36547 
1 1 1  -19   12   14 o  205.521   8.3876  488.203   39.435  434.520   56.646  538.685   54.931  192.764   12.893  215.226   11.172 -22.46132 17.05961 
1 1 1  -19   12   15 o  157.830   7.9967  288.247   28.839  263.326   41.598  311.310   40.017  149.879   12.213  163.434   10.740 -13.55487 16.26362 
1 1 1  -19   12   16 o   71.796   8.6938   60.503   14.018   40.928   22.384   73.134   17.981   57.926   16.217   78.723   10.203 -20.79691 19.15999 
1 1 1  -19   12   17 o  213.020   8.7481  527.085   42.629  479.303   61.173  572.195   59.438  201.360   13.327  220.793   11.786 -19.43379 17.79099 
1 1 1  -19   12   18 o  140.587   11.821  233.854   37.744   0.0000   0.0000  233.854   37.744  ?   ?   140.587   11.821 0.000000 11.82064 
1 1 1  -19   12   19 o  253.002   13.202  762.632   76.304   0.0000   0.0000  762.632   76.304  ?   ?   253.002   13.202 0.000000 13.20171 
1 1 1  -19   12   20 o  219.464   12.694  575.801   63.590   0.0000   0.0000  575.801   63.590  ?   ?   219.464   12.694 0.000000 12.69361 
1 1 1  -19   12   21 o   38.479   13.767   15.782   15.380   0.0000   0.0000   15.782   15.380  ?   ?    38.479   13.767 0.000000 13.76691 
1 1 1  -19   12   22 o   63.772   14.216   51.372   20.252   0.0000   0.0000   51.372   20.252  ?   ?    63.772   14.216 0.000000 14.21564 
1 1 1  -19   12   23 o   18.089   8.6712 -14.0450   10.319   0.0000   0.0000 -14.0450   10.319  ?   ?    18.089   8.6712 0.000000 8.671167 
1 1 1  -19   12   24 o   65.499   10.818   52.749   15.677   23.622   24.912   71.845   20.171   46.228   17.356   76.158   11.946 -29.92972 21.07011 
1 1 1  -19   12   25 o   54.704   14.775   39.067   18.961   0.0000   0.0000   39.067   18.961  ?   ?    54.704   14.775 0.000000 14.77519 
1 1 1  -19   12   26 o   77.663   14.608   78.282   25.054   0.0000   0.0000   78.282   25.054  ?   ?    77.663   14.608 0.000000 14.60847 
1 1 1  -19   12   27 o   41.223   14.857   20.207   17.948   0.0000   0.0000   20.207   17.948  ?   ?    41.223   14.857 0.000000 14.85672 
1 1 1  -19   12   28 o   14.930   6.9910  -5.6478   5.9912   0.0000   0.0000  -5.6478   5.9912  ?   ?    14.930   6.9910 0.000000 6.990985 
1 1 1  -19   13    1 o  485.166   12.545  2717.27  139.412  2733.29  198.332  2701.62  196.006  484.836   17.875  482.057   17.767 2.779419 25.20273 
1 1 1  -19   13    2 o   56.073   8.2652   36.917   10.306   38.423   15.580   35.744   13.743   56.625   12.351   54.691   11.334 1.934040 16.76279 
1 1 1  -19   13    3 o  165.702   7.4873  316.178   28.368  303.155   41.144  327.980   39.166  161.784   11.162  168.448   10.190 -6.663513 15.11384 
1 1 1  -19   13    4 o   76.820   7.5439   68.480   13.114   61.253   19.571   74.370   17.667   71.841   12.327   79.758   9.8731 -7.916641 15.79329 
1 1 1  -19   13    5 o  164.215   11.047  312.452   41.346  312.452   41.346   0.0000   0.0000  164.215   11.047  ?   ?  0.000000 11.04731 
1 1 1  -19   13    6 o  275.452   9.0048  874.496   56.785  780.583   81.332  963.817   79.318  259.262   13.733  288.584   12.016 -29.32239 18.24779 
1 1 1  -19   13    7 o  446.957   11.957  2310.50  122.400  2300.81  174.468  2319.89  171.764  443.913   17.177  445.913   16.833 -2.000031 24.04976 
1 1 1  -19   13    8 o  248.402   8.6132  711.296   48.973  749.093   70.509  676.064   68.073  254.224   12.133  241.439   12.340 12.78523 17.30585 
1 1 1  -19   13    9 o  294.446   9.3316  1000.36   62.909  1028.11   90.356  974.244   87.639  297.509   13.282  289.608   13.235 7.901154 18.75043 
1 1 1  -19   13   10 o  123.266   11.378  177.181   31.790  177.181   31.790   0.0000   0.0000  123.266   11.378  ?   ?  0.000000 11.37830 
1 1 1  -19   13   11 o  253.313   8.8283  740.743   51.188  734.658   73.733  746.405   71.120  251.281   12.842  253.448   12.277 -2.167068 17.76666 
1 1 1  -19   13   12 o   68.924   9.0520   55.734   13.957   68.902   20.777   44.904   18.842   76.130   12.326   60.941   13.808 15.18882 18.50878 
1 1 1  -19   13   13 o   99.467   10.840  115.930   24.319   0.0000   0.0000  115.930   24.319  ?   ?    99.467   10.840 0.000000 10.84010 
1 1 1  -19   13   14 o  446.784   12.188  2325.02  124.712  2386.60  178.292  2266.02  174.507  449.026   17.353  437.453   17.436 11.57281 24.59999 
1 1 1  -19   13   15 o   55.530   9.5230   36.709   11.686   50.991   17.621   25.495   15.614   65.094   12.258   46.278   13.730 18.81686 18.40594 
1 1 1  -19   13   16 o  162.875   8.2450  307.800   30.685  255.442   43.716  358.652   43.082  146.940   13.116  175.118   10.784 -28.17854 16.97974 
1 1 1  -19   13   17 f   77.480   9.5200   70.874   16.554   43.550   23.832   96.350   23.012   59.359   16.775   90.016   11.407 -30.65670 20.28577 
1 1 1  -19   13   18 o  180.861   8.6968  381.408   35.953  417.975   53.700  351.700   48.401  187.663   12.554  172.178   12.345 15.48517 17.60687 
1 1 1  -19   13   19 o  185.322   11.996  408.273   50.690   0.0000   0.0000  408.273   50.690  ?   ?   185.322   11.996 0.000000 11.99598 
1 1 1  -19   13   20 f  230.312   12.814  636.183   67.387   0.0000   0.0000  636.183   67.387  ?   ?   230.312   12.814 0.000000 12.81368 
1 1 1  -19   13   21 o   55.191   14.321   38.413   18.274   0.0000   0.0000   38.413   18.274  ?   ?    55.191   14.321 0.000000 14.32123 
1 1 1  -19   13   22 o   40.570   13.260   19.611   14.192   0.0000   0.0000   19.611   14.192  ?   ?    40.570   13.260 0.000000 13.26035 
1 1 1  -19   13   23 o   84.457   13.024   88.808   24.407   0.0000   0.0000   88.808   24.407  ?   ?    84.457   13.024 0.000000 13.02442 
1 1 1  -19   13   24 f   66.962   14.144   57.576   21.030   0.0000   0.0000   57.576   21.030  ?   ?    66.962   14.144 0.000000 14.14385 
1 1 1  -19   13   25 o   85.490   13.266   92.215   25.157   0.0000   0.0000   92.215   25.157  ?   ?    85.490   13.266 0.000000 13.26634 
1 1 1  -19   13   26 o   24.706   10.915  -2.3342   12.139   0.0000   0.0000  -2.3342   12.139  ?   ?    24.706   10.915 0.000000 10.91507 
1 1 1  -19   13   27 o   68.450   14.519   62.105   22.075   0.0000   0.0000   62.105   22.075  ?   ?    68.450   14.519 0.000000 14.51866 
1 1 1  -19   14    1 o  328.183   9.7013  1240.80   72.907  1136.38  104.177  1341.04  102.067  313.056   14.556  340.495   13.100 -27.43893 19.58307 
1 1 1  -19   14    2 o   99.495   7.5078  114.411   16.998  124.344   24.772  105.574   23.367  103.346   10.606   95.091   10.917 8.255219 15.22096 
1 1 1  -19   14    3 o  193.608   7.8163  431.658   34.620  452.109   50.067  412.919   47.924  197.691   11.092  188.897   11.116 8.793732 15.70352 
1 1 1  -19   14    4 o   77.357   7.5125   69.437   13.155   69.496   19.616   69.388   17.734   76.770   11.499   76.915   10.317 -0.1451492 15.44941 
1 1 1  -19   14    5 o  149.043   7.4230  256.020   25.283  278.614   37.030  236.292   34.603  155.091   10.477  142.743   10.651 12.34819 14.94028 
1 1 1  -19   14    6 o  278.251   8.9718  892.499   57.154  970.652   82.462  820.246   79.288  289.444   12.457  265.890   13.048 23.55408 18.03931 
1 1 1  -19   14    7 o  153.823   7.5699  272.802   26.612  285.639   39.110  261.734   36.315  156.923   10.940  150.235   10.613 6.688156 15.24197 
1 1 1  -19   14    8 o  274.146   8.9847  866.831   56.389  883.548   81.201  851.260   78.368  275.886   12.875  270.845   12.657 5.041168 18.05394 
1 1 1  -19   14    9 o  184.354   11.569  394.632   48.646  394.632   48.646   0.0000   0.0000  184.354   11.569  ?   ?  0.000000 11.56892 
1 1 1  -19   14   10 o  235.820   8.5568  641.735   46.182  612.140   66.767  668.883   63.947  229.369   12.748  240.083   11.654 -10.71352 17.27174 
1 1 1  -19   14   11 o  158.981   7.9109  291.860   28.741  243.125   41.702  335.951   39.666  144.169   12.749  170.195   10.213 -26.02621 16.33576 
1 1 1  -19   14   12 o  215.282   11.696  539.167   57.504   0.0000   0.0000  539.167   57.504  ?   ?   215.282   11.696 0.000000 11.69561 
1 1 1  -19   14   13 o  466.317   12.537  2533.55  133.901  2557.10  191.543  2511.03  187.259  464.493   18.022  460.493   17.772 4.000153 25.31108 
1 1 1  -19   14   14 o   84.501   8.5419   83.354   16.320   40.438   24.206  119.119   22.097   57.888   17.075  100.951   9.6664 -43.06362 19.62101 
1 1 1  -19   14   15 o  186.624   8.3236  403.760   35.521  341.523   51.197  461.524   49.323  170.119   13.232  198.785   10.865 -28.66640 17.12094 
1 1 1  -19   14   16 f   83.285   8.7589   81.344   16.473   65.399   23.259   97.392   23.334   73.157   14.382   90.538   11.502 -17.38113 18.41524 
1 1 1  -19   14   17 o  109.451   8.8626  140.212   22.047  130.757   34.784  146.561   28.504  103.673   15.078  111.204   11.340 -7.531647 18.86578 
1 1 1  -19   14   18 o  212.735   8.9015  528.542   43.315  479.721   64.175  569.392   58.703  199.874   14.096  219.346   11.717 -19.47154 18.33011 
1 1 1  -19   14   19 o  336.615   10.627  1336.49   81.902  1277.77  118.244  1390.64  113.551  323.417   15.998  339.120   14.641 -15.70364 21.68618 
1 1 1  -19   14   20 o   69.235   13.447   59.452   20.573   0.0000   0.0000   59.452   20.573  ?   ?    69.235   13.447 0.000000 13.44656 
1 1 1  -19   14   21 o   39.168   13.859   16.888   15.547   0.0000   0.0000   16.888   15.547  ?   ?    39.168   13.859 0.000000 13.85910 
1 1 1  -19   14   22 o   75.896   13.033   71.746   21.860   0.0000   0.0000   71.746   21.860  ?   ?    75.896   13.033 0.000000 13.03316 
1 1 1  -19   14   23 o   40.142   13.651   19.009   15.015   0.0000   0.0000   19.009   15.015  ?   ?    40.142   13.651 0.000000 13.65137 
1 1 1  -19   14   24 o   40.805   14.130   19.621   16.105   0.0000   0.0000   19.621   16.105  ?   ?    40.805   14.130 0.000000 14.12955 
1 1 1  -19   14   25 f  121.456   12.259  182.879   33.666   0.0000   0.0000  182.879   33.666  ?   ?   121.456   12.259 0.000000 12.25903 
1 1 1  -19   14   26 o   54.530   9.0882   36.467   10.961   0.0000   0.0000   36.467   10.961  ?   ?    54.530   9.0882 0.000000 9.088227 
1 1 1  -19   15    1 o  368.306   10.367  1564.22   87.445  1546.43  124.993  1581.27  122.380  365.021   14.969  369.261   14.485 -4.240479 20.82997 
1 1 1  -19   15    2 o  441.805   11.726  2254.54  118.657  2284.63  169.240  2225.45  166.407  443.019   16.694  437.261   16.631 5.758331 23.56452 
1 1 1  -19   15    3 o  133.438   7.4771  205.337   22.781  191.697   32.857  217.964   31.614  128.405   11.276  137.157   10.126 -8.752579 15.15557 
1 1 1  -19   15    4 o  283.686   9.0619  927.601   58.857  880.273   84.403  972.401   82.118  275.434   13.407  289.772   12.390 -14.33817 18.25602 
1 1 1  -19   15    5 o   78.661   7.9159   71.892   14.081   49.355   20.225   93.088   19.615   64.022   14.157   89.355   9.7327 -25.33221 17.17956 
1 1 1  -19   15    6 o  136.500   7.4539  214.911   23.236  233.005   34.464  199.832   31.462  141.697   10.689  131.184   10.551 10.51205 15.01888 
1 1 1  -19   15    7 o  333.336   9.8925  1282.67   75.510  1334.85  108.574  1233.78  105.088  338.861   14.007  325.726   14.107 13.13513 19.87953 
1 1 1  -19   15    8 o   83.285   7.8242   80.532   14.764   80.191   22.169   80.805   19.791   82.385   12.098   82.980   10.649 -0.5953217 16.11726 
1 1 1  -19   15    9 o  149.395   7.6170  257.578   26.001  267.047   38.176  249.386   35.510  151.562   11.064  146.516   10.645 5.046066 15.35321 
1 1 1  -19   15   10 o  224.198   8.3432  580.083   42.806  628.225   62.314  537.067   58.904  232.574   11.726  214.925   12.003 17.64861 16.77966 
1 1 1  -19   15   11 o  339.455   14.231  1346.11  110.494   0.0000   0.0000  1346.11  110.494  ?   ?   339.455   14.231 0.000000 14.23055 
1 1 1  -19   15   12 o  246.732   8.7977  703.947   49.682  673.542   71.922  731.697   68.709  240.052   13.119  250.621   11.994 -10.56941 17.77555 
1 1 1  -19   15   13 o   69.026   9.0751   56.034   14.013   55.229   20.858   56.696   18.918   67.501   13.941   68.725   12.466 -1.224380 18.70215 
1 1 1  -19   15   14 o  286.552   9.4660  953.223   62.097  923.624   90.085  980.020   85.715  279.928   14.083  288.966   12.972 -9.037903 19.14736 
1 1 1  -19   15   15 o   79.262   8.2162   73.514   14.713   78.552   21.841   69.328   19.908   81.040   12.129   76.125   11.788 4.914558 16.91353 
1 1 1  -19   15   16 o  209.421   8.6585  510.319   41.479  526.300   61.895  497.292   55.884  210.803   12.869  205.361   11.922 5.441956 17.54284 
1 1 1  -19   15   17 o  114.925   8.3809  154.362   21.929  130.469   34.396  170.723   28.463  103.422   14.940  120.281   10.425 -16.85851 18.21803 
1 1 1  -19   15   18 o  134.087   8.5121  210.418   26.030  239.571   40.821  190.442   33.791  141.375   12.732  126.334   11.804 15.04148 17.36192 
1 1 1  -19   15   19 o   86.437   9.1782   88.489   17.909   75.334   28.497   97.077   23.024   76.979   16.635   89.815   11.442 -12.83599 20.18973 
1 1 1  -19   15   20 o   93.777   8.8844  104.079   18.872   65.870   29.150  131.648   24.761   71.098   17.899  104.977   10.427 -33.87955 20.71492 
1 1 1  -19   15   21 o  100.965   8.8397  120.855   20.254   86.464   31.060  146.298   26.715   81.561   17.156  110.346   10.695 -28.78471 20.21674 
1 1 1  -19   15   22 o   60.113   14.268   46.304   19.366   0.0000   0.0000   46.304   19.366  ?   ?    60.113   14.268 0.000000 14.26787 
1 1 1  -19   15   23 o   51.842   14.049   34.546   17.109   0.0000   0.0000   34.546   17.109  ?   ?    51.842   14.049 0.000000 14.04858 
1 1 1  -19   15   24 o   92.901   12.745  107.767   26.428   0.0000   0.0000  107.767   26.428  ?   ?    92.901   12.745 0.000000 12.74505 
1 1 1  -19   15   25 o   35.575   10.094   15.708   8.6124   0.0000   0.0000   15.708   8.6124  ?   ?    35.575   10.094 0.000000 10.09448 
1 1 1  -19   16    1 o  188.192   10.573  409.581   45.430   0.0000   0.0000  409.581   45.430  ?   ?   188.192   10.573 0.000000 10.57281 
1 1 1  -19   16    2 o  130.442   10.025  197.229   29.749   0.0000   0.0000  197.229   29.749  ?   ?   130.442   10.025 0.000000 10.02527 
1 1 1  -19   16    3 f  160.312   10.363  297.574   37.881   0.0000   0.0000  297.574   37.881  ?   ?   160.312   10.363 0.000000 10.36316 
1 1 1  -19   16    4 o  287.447   12.692  957.760   83.431   0.0000   0.0000  957.760   83.431  ?   ?   287.447   12.692 0.000000 12.69235 
1 1 1  -19   16    5 o  222.738   8.2819  571.805   42.215  517.407   60.741  622.631   58.713  211.085   12.610  231.951   11.074 -20.86577 16.78200 
1 1 1  -19   16    6 o  132.551   7.4876  202.748   22.660  198.437   32.931  206.626   31.228  130.602   11.104  133.424   10.289 -2.822342 15.13852 
1 1 1  -19   16    7 o   70.466   8.6803   58.058   13.726   60.036   19.818   56.235   19.029   70.953   12.648   68.633   12.557 2.320496 17.82260 
1 1 1  -19   16    8 o  211.141   8.1961  514.283   39.596  480.364   57.478  544.920   54.626  203.201   12.398  216.795   11.028 -13.59331 16.59263 
1 1 1  -19   16    9 o   73.631   8.0338   63.186   13.341   90.440   20.686   43.779   17.456   87.847   10.478   60.276   13.014 27.57082 16.70855 
1 1 1  -19   16   10 o  167.993   10.708  327.946   41.024   0.0000   0.0000  327.946   41.024  ?   ?   167.993   10.708 0.000000 10.70802 
1 1 1  -19   16   11 o  158.774   7.7889  291.332   28.264  326.819   41.985  261.922   38.222  167.534   10.992  149.855   11.207 17.67888 15.69824 
1 1 1  -19   16   12 o   11.763   5.7547 -10.0134   5.1793 -14.3518   10.222  -8.5148   6.0076   18.059   8.6495   13.836   6.6282 4.222334 10.89709 
1 1 1  -19   16   13 o   69.290   8.8262   56.445   13.702   96.497   21.148   27.468   17.988   90.569   10.373   48.209   14.832 42.36011 18.09928 
1 1 1  -19   16   14 o  102.006   7.9994  121.122   18.556   96.524   27.936  140.544   24.824   89.467   14.086  109.482   10.001 -20.01561 17.27557 
1 1 1  -19   16   15 o  173.410   8.1706  349.429   32.389  317.719   47.796  376.356   44.044  163.699   12.839  179.097   10.777 -15.39835 16.76299 
1 1 1  -19   16   16 o   52.677   10.581   33.608   12.334   1.5402   22.828   46.828   14.658   36.410   15.526   62.413   10.625 -26.00348 18.81312 
1 1 1  -19   16   17 f   83.257   8.8318   81.717   16.600   80.124   26.791   82.710   21.148   80.417   15.087   83.018   11.414 -2.601227 18.91786 
1 1 1  -19   16   18 o  103.683   8.7391  126.480   20.579  183.522   33.872   93.106   25.908  123.698   12.099   87.274   13.375 36.42437 18.03580 
1 1 1  -19   16   19 o   60.496   10.394   44.365   13.896   42.270   25.298   45.270   16.629   57.681   17.559   60.514   12.404 -2.833214 21.49876 
1 1 1  -19   16   20 o   65.654   9.7099   51.933   14.174   69.862   23.561   41.763   17.744   74.541   14.308   57.540   13.658 17.00127 19.78014 
1 1 1  -19   16   21 o  110.198   8.5774  143.799   21.498  163.090   33.534  130.340   28.011  115.163   12.925  103.289   12.056 11.87453 17.67512 
1 1 1  -19   16   22 o   22.413   9.5044   0.7333   8.4730  -6.1260   19.530   2.3237   9.4041   30.225   13.566   24.535   10.182 5.689842 16.96181 
1 1 1  -19   16   23 o   60.286   11.110   45.066   14.789   47.720   26.024   43.800   17.974   59.665   17.732   58.440   13.662 1.224991 22.38436 
1 1 1  -19   16   25 o   49.387   14.567   32.080   17.619   0.0000   0.0000   32.080   17.619  ?   ?    49.387   14.567 0.000000 14.56746 
1 1 1  -19   17    1 o  219.806   11.098  558.976   55.740   0.0000   0.0000  558.976   55.740  ?   ?   219.806   11.098 0.000000 11.09773 
1 1 1  -19   17    2 o  353.428   14.175  1450.46  114.618   0.0000   0.0000  1450.46  114.618  ?   ?   353.428   14.175 0.000000 14.17536 
1 1 1  -19   17    3 o  206.615   10.944  494.123   51.652   0.0000   0.0000  494.123   51.652  ?   ?   206.615   10.944 0.000000 10.94413 
1 1 1  -19   17    4 o  146.854   10.226  249.969   34.211   0.0000   0.0000  249.969   34.211  ?   ?   146.854   10.226 0.000000 10.22593 
1 1 1  -19   17    5 o  406.938   15.695  1931.18  146.145   0.0000   0.0000  1931.18  146.145  ?   ?   406.938   15.695 0.000000 15.69533 
1 1 1  -19   17    6 o  191.513   10.897  425.185   47.643   0.0000   0.0000  425.185   47.643  ?   ?   191.513   10.897 0.000000 10.89689 
1 1 1  -19   17    8 o  357.390   10.381  1477.55   84.961  1452.23  122.191  1501.24  118.213  352.497   15.157  358.738   14.404 -6.241669 20.90898 
1 1 1  -19   17    9 o  276.336   12.669  889.164   80.045   0.0000   0.0000  889.164   80.045  ?   ?   276.336   12.669 0.000000 12.66942 
1 1 1  -19   17   10 o  107.221   7.8047  133.234   19.053  120.489   27.845  144.453   26.126  101.092   12.266  111.221   10.366 -10.12926 16.05949 
1 1 1  -19   17   11 o   71.557   8.6310   60.002   13.873   66.010   20.399   54.833   18.922   74.317   12.411   67.527   12.689 6.790329 17.74969 
1 1 1  -19   17   12 o  186.638   8.0654  403.270   34.427  409.262   50.598  398.104   46.978  186.954   11.867  184.606   11.153 2.348114 16.28534 
1 1 1  -19   17   13 o  122.619   7.7107  174.505   21.565  197.408   32.107  155.682   29.107  129.679   10.901  114.983   11.184 14.69575 15.61752 
1 1 1  -19   17   14 f   19.726   8.6542  -1.7927   7.5080  -2.9370   12.786  -1.1905   9.2756   25.678   11.279   22.476   9.7432 3.202570 14.90437 
1 1 1  -19   17   15 o   32.222   10.567   11.714   9.0094  -6.0283   16.136   19.751   10.860   27.769   12.407   40.425   11.288 -12.65598 16.77393 
1 1 1  -19   17   16 o   64.526   9.4947   49.642   13.625   46.768   24.642   50.907   16.352   60.988   16.994   64.841   11.418 -3.853695 20.47385 
1 1 1  -19   17   17 o  175.684   8.3706  360.722   33.615  383.437   51.350  343.689   44.467  179.007   12.594  170.045   11.474 8.961945 17.03703 
1 1 1  -19   17   18 o  132.969   8.3338  207.342   25.276  240.661   40.309  185.753   32.447  141.336   12.572  124.559   11.493 16.77699 17.03342 
1 1 1  -19   17   19 o  130.420   8.4413  200.149   25.102  262.552   40.144  160.084   32.167  147.609   11.966  114.833   12.416 32.77612 17.24388 
1 1 1  -19   17   20 o  112.112   8.6038  148.663   21.944  133.583   34.809  158.607   28.268  102.973   15.202  114.792   10.872 -11.81926 18.68973 
1 1 1  -19   17   21 f   94.601   8.6458  106.392   18.543  113.244   29.803  102.063   23.686   94.955   14.121   91.379   11.565 3.575661 18.25239 
1 1 1  -19   17   22 o   24.523   10.042   2.9817   8.9872 -20.4991   19.183   9.5853   10.173   25.601   12.146   30.607   11.163 -5.005156 16.49625 
1 1 1  -19   17   23 o   52.992   11.618   35.342   13.723   49.711   25.275   29.334   16.342   60.744   17.312   47.830   14.009 12.91432 22.26950 
1 1 1  -19   17   24 o   59.593   10.765   44.250   14.165   40.350   24.908   46.114   17.221   54.647   17.544   59.910   12.919 -5.263023 21.78754 
1 1 1  -19   17   25 o   42.289   16.644   18.369   23.676   18.369   23.676   0.0000   0.0000   42.289   16.644  ?   ?  0.000000 16.64390 
1 1 1  -19   18    1 o  140.740   9.9048  229.449   31.753   0.0000   0.0000  229.449   31.753  ?   ?   140.740   9.9048 0.000000 9.904827 
1 1 1  -19   18    2 o  407.614   15.611  1935.15  145.607   0.0000   0.0000  1935.15  145.607  ?   ?   407.614   15.611 0.000000 15.61118 
1 1 1  -19   18    3 o  268.647   12.157  836.620   74.676   0.0000   0.0000  836.620   74.676  ?   ?   268.647   12.157 0.000000 12.15707 
1 1 1  -19   18    4 f  428.474   16.257  2144.24  159.399   0.0000   0.0000  2144.24  159.399  ?   ?   428.474   16.257 0.000000 16.25735 
1 1 1  -19   18    5 o  185.614   10.676  399.365   45.235   0.0000   0.0000  399.365   45.235  ?   ?   185.614   10.676 0.000000 10.67575 
1 1 1  -19   18    7 o  346.963   14.196  1404.05  112.675   0.0000   0.0000  1404.05  112.675  ?   ?   346.963   14.196 0.000000 14.19595 
1 1 1  -19   18    8 o  203.982   11.125  483.489   51.825   0.0000   0.0000  483.489   51.825  ?   ?   203.982   11.125 0.000000 11.12481 
1 1 1  -19   18    9 o  226.114   8.4281  590.869   43.611  553.054   63.454  624.721   60.037  217.588   12.777  231.753   11.335 -14.16527 17.08047 
1 1 1  -19   18   10 o   94.972   7.8411  104.775   16.920  128.953   24.841   83.852   23.108  104.938   10.466   83.978   12.374 20.95987 16.20624 
1 1 1  -19   18   11 o   75.844   8.6913   67.403   14.839   57.320   21.190   77.104   20.786   68.715   13.930   80.561   11.588 -11.84690 18.11938 
1 1 1  -19   18   12 o  114.735   7.9835  153.002   20.868  144.739   30.690  160.108   28.458  110.522   12.322  116.741   10.755 -6.219696 16.35543 
1 1 1  -19   18   13 o   83.113   8.5007   80.939   15.969   65.932   23.006   94.891   22.182   73.478   14.172   89.439   11.054 -15.96142 17.97282 
1 1 1  -19   18   14 f  194.131   8.4175  438.533   37.372  433.806   55.819  442.373   50.312  191.219   12.807  193.795   11.375 -2.575668 17.12953 
1 1 1  -19   18   15 o   67.418   9.2993   54.006   13.990   48.532   21.908   57.775   18.179   62.312   15.421   69.052   11.914 -6.740452 19.48761 
1 1 1  -19   18   16 o  125.809   7.9882  184.935   22.920  203.740   35.443  171.419   30.048  130.582   11.973  120.068   11.040 10.51379 16.28604 
1 1 1  -19   18   17 o   87.817   8.4248   90.866   16.753   84.387   27.485   94.696   21.132   82.206   15.142   88.994   10.564 -6.788422 18.46306 
1 1 1  -19   18   18 o   71.819   9.0040   61.458   14.499   55.826   25.053   64.295   17.780   65.836   16.605   72.836   10.990 -7.000282 19.91202 
1 1 1  -19   18   19 o   72.576   9.5702   63.228   15.535   60.010   28.922   64.533   18.417   67.381   18.269   72.664   11.434 -5.282646 21.55145 
1 1 1  -19   18   20 f   19.267   8.2542  -0.0845   6.5063 -14.1665   19.191   1.7444   6.9159   27.429   12.732   21.212   8.7604 6.216396 15.45499 
1 1 1  -19   18   21 o   77.181   9.0348   71.405   15.683   76.807   26.078   68.344   19.630   77.216   15.274   74.323   11.924 2.892586 19.37712 
1 1 1  -19   18   22 o   62.525   10.013   47.783   13.869   30.235   26.135   54.661   16.362   49.823   17.931   66.516   11.123 -16.69395 21.10103 
1 1 1  -19   18   23 o   59.223   10.762   43.610   14.073   60.076   26.692   37.271   16.561   66.361   17.353   53.653   13.483 12.70820 21.97496 
1 1 1  -19   18   24 f   77.449   17.509   82.497   30.354   82.497   30.354   0.0000   0.0000   77.449   17.509  ?   ?  0.000000 17.50860 
1 1 1  -19   18   25 o   73.317   17.722   74.939   29.453   74.939   29.453   0.0000   0.0000   73.317   17.722  ?   ?  0.000000 17.72194 
1 1 1  -19   19    1 o  170.974   7.5161  336.896   29.387  323.982   43.290  347.934   40.022  167.068   11.371  173.381   10.113 -6.312897 15.21734 
1 1 1  -19   19    2 o   95.458   7.3187  105.421   15.893  109.465   23.645  102.088   21.466   96.762   10.846   93.518   10.177 3.244041 14.87293 
1 1 1  -19   19    3 o  242.094   11.598  679.517   64.181   0.0000   0.0000  679.517   64.181  ?   ?   242.094   11.598 0.000000 11.59812 
1 1 1  -19   19    4 f  129.520   10.016  194.819   29.507   0.0000   0.0000  194.819   29.507  ?   ?   129.520   10.016 0.000000 10.01553 
1 1 1  -19   19    6 o   76.802   10.187   69.338   17.493   0.0000   0.0000   69.338   17.493  ?   ?    76.802   10.187 0.000000 10.18671 
1 1 1  -19   19    7 o   87.484   10.057   89.655   19.803   0.0000   0.0000   89.655   19.803  ?   ?    87.484   10.057 0.000000 10.05713 
1 1 1  -19   19    8 o  139.811   10.223  227.540   32.540   0.0000   0.0000  227.540   32.540  ?   ?   139.811   10.223 0.000000 10.22318 
1 1 1  -19   19    9 o   89.241   7.5805   92.519   15.362   87.685   23.065   96.372   20.594   85.982   12.030   90.642   10.081 -4.660591 15.69587 
1 1 1  -19   19   10 o  136.223   7.8582  215.069   24.436  196.680   35.311  231.967   33.850  129.273   12.054  140.884   10.558 -11.61125 16.02412 
1 1 1  -19   19   11 o  138.268   7.8556  221.804   24.797  214.322   35.949  228.597   34.250  134.909   11.741  139.644   10.782 -4.735504 15.94060 
1 1 1  -19   19   12 o   93.020   8.0963  100.999   17.093  113.468   24.843   89.788   23.555   97.854   11.281   86.653   12.195 11.20168 16.61218 
1 1 1  -19   19   13 o  276.285   9.3386  890.201   59.063  905.003   86.884  877.483   80.533  275.818   13.785  272.169   12.944 3.648987 18.90965 
1 1 1  -19   19   14 o  111.046   8.2866  144.166   20.943  144.293   32.773  144.078   27.227  109.433   13.339  110.228   10.918 -0.7949371 17.23755 
1 1 1  -19   19   15 o  117.292   8.0799  160.863   21.593  157.186   32.733  163.696   28.731  114.307   12.706  117.433   10.793 -3.126137 16.67118 
1 1 1  -19   19   16 o   42.779   11.296   22.459   11.240 -12.2751   18.816   41.730   14.016   27.946   12.842   58.579   10.836 -30.63317 16.80246 
1 1 1  -19   19   17 o   65.246   10.005   51.295   14.488   40.310   24.672   57.077   17.900   56.399   17.374   68.280   11.866 -11.88047 21.03918 
1 1 1  -19   19   18 o  133.430   8.4586  209.710   25.740  178.729   40.022  231.565   33.615  119.811   14.892  139.185   10.615 -19.37441 18.28790 
1 1 1  -19   19   19 o   33.056   12.061   11.203   11.876   54.759   24.252  -2.5354   13.621   64.801   16.333   26.385   11.613 38.41546 20.04123 
1 1 1  -19   19   20 o   43.332   11.946   23.478   12.248   12.565   22.797   27.906   14.522   40.124   16.153   47.008   13.026 -6.883774 20.75076 
1 1 1  -19   19   21 f   89.407   8.8320   95.474   17.866  116.825   29.022   82.447   22.671   96.598   13.472   81.378   12.556 15.22045 18.41563 
1 1 1  -19   19   22 o   40.649   11.151   20.716   10.703   14.701   21.847   22.615   12.277   40.254   15.943   42.353   12.064 -2.099316 19.99256 
1 1 1  -19   19   23 o   85.612   16.995   98.900   32.178   98.900   32.178   0.0000   0.0000   85.612   16.995  ?   ?  0.000000 16.99537 
1 1 1  -19   19   24 o   46.825   17.161   27.026   24.086   27.026   24.086   0.0000   0.0000   46.825   17.161  ?   ?  0.000000 17.16101 
1 1 1  -19   20    1 o  159.404   7.3796  292.958   26.894  281.919   39.705  302.316   36.557  155.771   11.193  161.562   9.9181 -5.791153 14.95525 
1 1 1  -19   20    2 o  323.352   9.5690  1207.40   70.854  1236.48  102.657  1180.94   97.915  325.944   13.770  318.642   13.435 7.301605 19.23782 
1 1 1  -19   20    3 o  291.220   9.0592  978.998   60.406  1036.96   87.931  927.197   83.126  298.664   12.873  282.385   12.875 16.27936 18.20647 
1 1 1  -19   20    5 o  177.772   10.487  366.875   42.548   0.0000   0.0000  366.875   42.548  ?   ?   177.772   10.487 0.000000 10.48695 
1 1 1  -19   20    6 o  142.555   10.020  236.240   32.537   0.0000   0.0000  236.240   32.537  ?   ?   142.555   10.020 0.000000 10.01995 
1 1 1  -19   20    7 o  184.520   10.679  396.099   44.979   0.0000   0.0000  396.099   44.979  ?   ?   184.520   10.679 0.000000 10.67890 
1 1 1  -19   20    8 o  172.672   10.541  347.362   41.527   0.0000   0.0000  347.362   41.527  ?   ?   172.672   10.541 0.000000 10.54096 
1 1 1  -19   20    9 f   55.220   13.251   37.144   16.560   0.0000   0.0000   37.144   16.560  ?   ?    55.220   13.251 0.000000 13.25101 
1 1 1  -19   20   10 o  176.500   11.064  364.935   44.542   0.0000   0.0000  364.935   44.542  ?   ?   176.500   11.064 0.000000 11.06401 
1 1 1  -19   20   11 o  164.794   7.9379  315.292   29.900  317.966   43.936  312.985   40.807  164.264   11.745  163.251   10.967 1.012863 16.06954 
1 1 1  -19   20   12 o   49.113   11.814   29.472   13.138   39.029   21.763   23.992   16.479   56.236   16.076   45.071   14.248 11.16512 21.48108 
1 1 1  -19   20   13 o   78.650   9.2363   73.117   16.336  104.783   26.079   52.667   20.957   93.331   12.503   65.187   14.408 28.14410 19.07655 
1 1 1  -19   20   14 o  160.725   8.2386  301.603   30.254  274.854   45.981  322.025   40.176  151.151   13.409  165.086   10.673 -13.93443 17.13794 
1 1 1  -19   20   15 o   83.543   8.8516   82.491   16.695   83.396   26.426   81.890   21.537   82.004   14.592   82.317   11.746 -0.3122253 18.73211 
1 1 1  -19   20   16 o  147.555   8.2669  255.318   27.852  217.097   42.194  284.830   37.077  133.220   14.026  154.822   10.509 -21.60251 17.52625 
1 1 1  -19   20   17 o  112.089   8.3827  148.077   21.384  158.074   34.301  141.721   27.349  113.482   13.446  108.510   11.153 4.971550 17.46965 
1 1 1  -19   20   18 o  175.027   8.5186  361.147   34.077  391.777   52.435  338.749   44.838  179.219   12.848  167.420   11.757 11.79938 17.41540 
1 1 1  -19   20   19 f   52.437   11.494   34.290   13.435   15.996   24.071   42.567   16.191   42.402   16.753   58.208   12.507 -15.80572 20.90658 
1 1 1  -19   20   20 o   92.740   8.9101  102.643   18.710   87.449   31.714  110.755   23.173   81.141   17.560   95.526   10.769 -14.38454 20.59927 
1 1 1  -19   20   21 o   44.748   11.531   25.231   11.903   33.966   20.173   20.565   14.743   51.133   15.702   41.061   13.521 10.07204 20.72137 
1 1 1  -19   20   22 o   34.285   14.369   5.8389   19.005   5.8389   19.005   0.0000   0.0000   34.285   14.369  ?   ?  0.000000 14.36923 
1 1 1  -19   20   23 o   59.626   17.579   49.218   25.661   49.218   25.661   0.0000   0.0000   59.626   17.579  ?   ?  0.000000 17.57869 
1 1 1  -19   21    1 o  377.902   10.551  1651.83   91.315  1640.51  132.040  1662.21  126.420  374.697   15.405  377.521   14.635 -2.824005 21.24841 
1 1 1  -19   21    2 o  371.125   10.410  1593.25   88.476  1623.49  127.998  1565.58  122.434  372.815   15.007  366.274   14.611 6.540955 20.94489 
1 1 1  -19   21    3 o   44.341   13.316   23.100   14.618   23.100   14.618   0.0000   0.0000   44.341   13.316  ?   ?  0.000000 13.31599 
1 1 1  -19   21    4 o  287.147   9.0342  952.996   59.395  956.240   86.515  950.105   81.688  286.289   13.218  285.630   12.506 0.6593628 18.19629 
1 1 1  -19   21    5 o  177.387   10.393  365.685   42.076   0.0000   0.0000  365.685   42.076  ?   ?   177.387   10.393 0.000000 10.39260 
1 1 1  -19   21    6 o  133.603   9.9431  207.886   30.235   0.0000   0.0000  207.886   30.235  ?   ?   133.603   9.9431 0.000000 9.943080 
1 1 1  -19   21    7 o   78.615   9.9286   72.774   17.495   0.0000   0.0000   72.774   17.495  ?   ?    78.615   9.9286 0.000000 9.928590 
1 1 1  -19   21    8 o  202.053   11.060  477.066   51.032   0.0000   0.0000  477.066   51.032  ?   ?   202.053   11.060 0.000000 11.05955 
1 1 1  -19   21    9 f  205.452   11.199  494.562   52.549   0.0000   0.0000  494.562   52.549  ?   ?   205.452   11.199 0.000000 11.19948 
1 1 1  -19   21   10 o  115.359   10.384  156.544   27.168   0.0000   0.0000  156.544   27.168  ?   ?   115.359   10.384 0.000000 10.38434 
1 1 1  -19   21   11 o   44.230   12.659   23.693   13.486   0.0000   0.0000   23.693   13.486  ?   ?    44.230   12.659 0.000000 12.65853 
1 1 1  -19   21   12 o  142.875   8.1292  238.025   26.516  251.042   41.357  228.940   34.552  145.074   12.559  139.166   10.918 5.907150 16.64105 
1 1 1  -19   21   13 o   57.688   11.173   40.504   14.242   82.422   24.626   19.437   17.458   82.084   13.560   42.038   14.702 40.04639 20.00031 
1 1 1  -19   21   14 o  119.484   8.2983  167.337   22.589  176.190   36.013  161.594   29.004  120.630   13.240  116.443   10.996 4.186653 17.21059 
1 1 1  -19   21   15 o  182.165   8.4350  389.039   35.129  419.411   53.564  366.115   46.534  186.648   12.592  174.932   11.671 11.71591 17.16885 
1 1 1  -19   21   16 o  180.898   8.3803  384.367   34.659  376.642   52.543  390.317   46.114  176.038   13.114  180.608   11.193 -4.570160 17.24111 
1 1 1  -19   21   17 o  138.859   8.2503  227.114   26.144  252.256   40.465  209.097   34.254  144.021   12.376  131.581   11.470 12.43993 16.87402 
1 1 1  -19   21   18 o   40.414   12.269   20.065   12.361   32.291   21.388   13.933   15.147   50.564   16.259   36.783   13.587 13.78045 21.18900 
1 1 1  -19   21   19 o   63.006   10.743   48.752   14.960   63.952   25.721   40.982   18.391   69.812   16.359   56.484   14.216 13.32750 21.67300 
1 1 1  -19   21   20 o   48.361   12.180   29.619   13.494   28.395   25.142   30.114   15.993   48.602   17.575   48.504   13.753 0.9835434E-01 22.31654 
1 1 1  -19   21   21 f   99.594   14.976  128.170   33.135  128.170   33.135   0.0000   0.0000   99.594   14.976  ?   ?  0.000000 14.97614 
1 1 1  -19   21   22 o   58.383   17.162   46.685   24.489   46.685   24.489   0.0000   0.0000   58.383   17.162  ?   ?  0.000000 17.16201 
1 1 1  -19   22    1 o  141.373   7.1424  230.642   23.073  247.939   34.807  217.083   30.816  146.044   10.466  136.712   9.8996 9.332504 14.40605 
1 1 1  -19   22    2 o  125.857   10.856  184.800   31.015  184.800   31.015   0.0000   0.0000  125.857   10.856  ?   ?  0.000000 10.85559 
1 1 1  -19   22    3 o  177.184   7.5356  362.452   30.539  356.052   45.343  367.764   41.314  174.809   11.376  177.960   10.169 -3.150909 15.25901 
1 1 1  -19   22    4 o  235.070   11.350  643.334   60.980   0.0000   0.0000  643.334   60.980  ?   ?   235.070   11.350 0.000000 11.34953 
1 1 1  -19   22    5 o   34.695   9.5637   14.371   7.8509   4.6653   13.965   18.855   9.4929   30.964   12.578   39.593   10.346 -8.628771 16.28676 
1 1 1  -19   22    6 o  147.051   7.3916  250.210   24.838  240.762   37.551  257.558   33.117  143.276   11.530  148.685   9.7701 -5.409027 15.11269 
1 1 1  -19   22    7 o  132.215   7.2929  202.498   22.019  199.369   33.308  204.927   29.346  130.244   11.266  132.471   9.7312 -2.226608 14.88713 
1 1 1  -19   22    8 o  111.377   10.232  145.728   25.832   0.0000   0.0000  145.728   25.832  ?   ?   111.377   10.232 0.000000 10.23167 
1 1 1  -19   22    9 o  136.637   10.236  219.104   31.831   0.0000   0.0000  219.104   31.831  ?   ?   136.637   10.236 0.000000 10.23643 
1 1 1  -19   22   10 o   67.242   11.305   54.457   16.809   0.0000   0.0000   54.457   16.809  ?   ?    67.242   11.305 0.000000 11.30507 
1 1 1  -19   22   11 o   14.155   6.8769 -12.1183   7.0412   0.0000   0.0000 -12.1183   7.0412  ?   ?    14.155   6.8769 0.000000 6.876934 
1 1 1  -19   22   12 o  135.125   10.399  215.872   31.965   0.0000   0.0000  215.872   31.965  ?   ?   135.125   10.399 0.000000 10.39907 
1 1 1  -19   22   13 o   75.874   8.9500   68.241   15.268   92.796   26.942   56.625   18.531   86.837   14.011   68.003   12.341 18.83395 18.67124 
1 1 1  -19   22   14 o   27.997   9.8360   8.2495   7.8203 -31.7605   17.675   17.989   8.7203   21.856   10.679   38.355   9.8628 -16.49875 14.53694 
1 1 1  -19   22   15 o   50.782   10.475   31.633   11.789   29.618   23.184   32.336   13.692   49.662   16.962   50.999   11.925 -1.336693 20.73451 
1 1 1  -19   22   16 o   91.699   8.2707   99.452   17.200   87.719   27.065  107.401   22.276   83.382   14.696   94.477   10.460 -11.09534 18.03834 
1 1 1  -19   22   17 o   51.574   10.572   32.820   12.079   12.735   20.116   44.144   15.105   38.832   15.324   59.714   11.451 -20.88234 19.12944 
1 1 1  -19   22   18 o   80.269   9.3026   77.297   16.801   94.645   28.077   67.619   20.970   86.314   14.717   73.527   12.912 12.78716 19.57811 
1 1 1  -19   22   19 o   29.380   11.154   7.9076   10.354   30.736   19.692  -0.8160   12.173   49.077   15.582   25.624   11.135 23.45266 19.15171 
1 1 1  -19   22   20 o   85.686   16.676   97.677   31.578   97.677   31.578   0.0000   0.0000   85.686   16.676  ?   ?  0.000000 16.67624 
1 1 1  -19   22   21 o   27.818   12.694  -8.4154   17.963  -8.4154   17.963   0.0000   0.0000   27.818   12.694  ?   ?  0.000000 12.69379 
1 1 1  -19   23    1 o   98.743   11.066  114.445   24.618  114.445   24.618   0.0000   0.0000   98.743   11.066  ?   ?  0.000000 11.06581 
1 1 1  -19   23    2 o  141.643   7.2266  231.809   23.388  243.007   35.126  222.891   31.347  144.365   10.690  138.389   9.9472 5.976166 14.60186 
1 1 1  -19   23    3 o  323.278   13.327  1224.01   98.553   0.0000   0.0000  1224.01   98.553  ?   ?   323.278   13.327 0.000000 13.32688 
1 1 1  -19   23    4 o  260.062   8.6246  783.241   51.347  797.572   75.794  771.085   69.806  260.879   12.712  256.854   11.887 4.024567 17.40400 
1 1 1  -19   23    5 o  101.092   7.2314  118.570   16.648  112.125   25.439  123.398   22.017   97.352   11.628  102.709   9.4570 -5.357079 14.98849 
1 1 1  -19   23    6 o  108.378   7.2781  136.321   17.978  143.423   27.774  131.200   23.585  110.288   11.138  105.769   9.8398 4.519081 14.86182 
1 1 1  -19   23    7 o   83.959   7.6037   82.231   14.476   68.486   22.305   92.235   19.029   75.124   13.445   88.544   9.5242 -13.41985 16.47667 
1 1 1  -19   23    8 o   93.824   7.6243  102.628   16.258   94.259   24.713  109.013   21.586   88.623   12.512   96.171   9.9340 -7.548279 15.97594 
1 1 1  -19   23    9 o  122.348   10.051  176.205   27.941   0.0000   0.0000  176.205   27.941  ?   ?   122.348   10.051 0.000000 10.05055 
1 1 1  -19   23   10 o  124.558   10.083  182.952   28.544   0.0000   0.0000  182.952   28.544  ?   ?   124.558   10.083 0.000000 10.08257 
1 1 1  -19   23   11 o  134.805   10.203  214.716   31.295   0.0000   0.0000  214.716   31.295  ?   ?   134.805   10.203 0.000000 10.20250 
1 1 1  -19   23   12 o  143.740   10.318  244.685   33.774   0.0000   0.0000  244.685   33.774  ?   ?   143.740   10.318 0.000000 10.31839 
1 1 1  -19   23   13 o  113.039   10.210  152.084   26.172   0.0000   0.0000  152.084   26.172  ?   ?   113.039   10.210 0.000000 10.20968 
1 1 1  -19   23   14 o   50.688   10.717   31.600   12.063   60.977   23.567   21.171   14.042   69.196   15.267   41.828   13.142 27.36818 20.14474 
1 1 1  -19   23   15 f  103.014   8.2795  125.324   19.388  191.305   32.830   89.990   24.025  125.824   11.509   85.463   12.644 40.36111 17.09746 
1 1 1  -19   23   16 o   24.121   9.6216   3.7846   8.0119   7.4555   17.005   2.7373   9.0832   34.163   13.879   24.509   10.072 9.654097 17.14883 
1 1 1  -19   23   17 o   50.670   10.353   31.673   11.619   35.332   20.508   29.944   14.100   52.413   15.779   48.713   12.549 3.699589 20.16119 
1 1 1  -19   23   18 o   66.320   9.4590   53.273   13.974   57.922   25.188   51.205   16.796   66.044   16.645   64.060   11.874 1.984589 20.44632 
1 1 1  -19   23   19 o  149.178   13.967  280.725   47.209  280.725   47.209   0.0000   0.0000  149.178   13.967  ?   ?  0.000000 13.96693 
1 1 1  -19   23   20 o   47.990   17.536   28.257   25.121   28.257   25.121   0.0000   0.0000   47.990   17.536  ?   ?  0.000000 17.53591 
1 1 1  -19   24    1 o  185.224   11.536  400.768   48.743  400.768   48.743   0.0000   0.0000  185.224   11.536  ?   ?  0.000000 11.53650 
1 1 1  -19   24    2 o  160.207   9.8463  298.847   35.988   0.0000   0.0000  298.847   35.988  ?   ?   160.207   9.8463 0.000000 9.846334 
1 1 1  -19   24    3 o  257.064   8.5721  765.867   50.445  750.803   74.609  778.553   68.467  252.764   12.919  258.014   11.605 -5.249725 17.36583 
1 1 1  -19   24    4 o   78.837   7.5827   72.500   13.535   80.576   21.062   66.819   17.667   82.291   11.477   75.028   10.563 7.262398 15.59797 
1 1 1  -19   24    5 o   56.487   8.8016   37.883   11.026   30.582   16.440   43.853   14.865   50.087   13.852   60.333   11.159 -10.24538 17.78759 
1 1 1  -19   24    6 o  208.436   8.0456  504.433   38.372  493.318   56.950  513.675   51.930  204.432   12.207  209.247   10.863 -4.815018 16.34091 
1 1 1  -19   24    7 f   47.289   9.6275   27.001   10.082   23.565   15.383   29.587   13.348   44.460   13.723   49.174   11.958 -4.714619 18.20167 
1 1 1  -19   24    8 o  143.572   7.5521  239.773   24.769  246.074   38.077  235.151   32.611  144.032   11.631  141.356   10.131 2.675980 15.42445 
1 1 1  -19   24    9 o  131.732   7.6070  202.215   22.875  231.675   36.071  182.398   29.584  139.676   11.363  124.165   10.492 15.51048 15.46590 
1 1 1  -19   24   10 o   71.938   10.646   62.192   17.027   0.0000   0.0000   62.192   17.027  ?   ?    71.938   10.646 0.000000 10.64583 
1 1 1  -19   24   11 o   77.182   10.356   71.418   17.861   0.0000   0.0000   71.418   17.861  ?   ?    77.182   10.356 0.000000 10.35561 
1 1 1  -19   24   12 o  126.985   10.117  191.630   29.208   0.0000   0.0000  191.630   29.208  ?   ?   126.985   10.117 0.000000 10.11709 
1 1 1  -19   24   13 o   69.334   10.819   58.410   16.635   0.0000   0.0000   58.410   16.635  ?   ?    69.334   10.819 0.000000 10.81874 
1 1 1  -19   24   14 o   48.419   12.309   29.367   13.691   0.0000   0.0000   29.367   13.691  ?   ?    48.419   12.309 0.000000 12.30916 
1 1 1  -19   24   15 o   59.837   9.5007   43.361   12.597   68.331   22.951   32.595   15.070   73.483   14.137   50.802   12.914 22.68096 19.14796 
1 1 1  -19   24   16 o  115.238   8.1582  156.934   21.413  150.848   35.497  160.415   26.847  109.557   14.489  115.533   10.243 -5.975357 17.74349 
1 1 1  -19   24   17 o   18.496   8.3255  -3.3321   7.4145   9.0319   15.537  -6.9779   8.4371   33.849   13.432   18.154   8.4322 15.69473 15.85975 
1 1 1  -19   24   18 o  137.675   14.140  239.746   43.995  239.746   43.995   0.0000   0.0000  137.675   14.140  ?   ?  0.000000 14.14027 
1 1 1  -19   24   19 o   70.336   16.915   67.117   26.939   67.117   26.939   0.0000   0.0000   70.336   16.915  ?   ?  0.000000 16.91542 
1 1 1  -19   25    2 o   59.193   12.404   42.557   16.292   42.557   16.292   0.0000   0.0000   59.193   12.404  ?   ?  0.000000 12.40359 
1 1 1  -19   25    3 o   28.379   11.398   4.6134   11.323   4.6134   11.323   0.0000   0.0000   28.379   11.398  ?   ?  0.000000 11.39811 
1 1 1  -19   25    4 o   59.414   9.1553   41.970   12.070   25.005   16.609   60.957   17.570   45.893   14.275   71.365   11.101 -25.47275 18.08272 
1 1 1  -19   25    5 o   62.914   8.8533   46.904   12.416   46.802   18.061   46.996   17.097   61.794   13.154   62.095   12.444 -0.3006058 18.10742 
1 1 1  -19   25    6 o   74.516   8.2254   65.283   13.817   64.747   20.360   65.740   18.812   73.021   12.619   73.934   11.471 -0.9124603 17.05360 
1 1 1  -19   25    7 o  102.703   7.8553  123.249   18.354  122.984   28.868  123.429   23.779  101.063   12.743  102.090   10.301 -1.026642 16.38604 
1 1 1  -19   25    8 o  206.652   8.1484  498.091   38.526  515.922   58.248  484.224   51.368  208.082   12.265  202.254   11.122 5.828003 16.55675 
1 1 1  -19   25    9 o   51.729   10.840   32.709   12.443   23.477   21.702   37.230   15.187   46.055   16.367   54.894   12.366 -8.839226 20.51332 
1 1 1  -19   25   10 o   99.863   8.0733  117.143   18.325  118.173   29.786  116.516   23.244   98.206   13.594   98.811   10.418 -0.6042938 17.12741 
1 1 1  -19   25   11 o   41.612   12.371   21.161   12.666   0.0000   0.0000   21.161   12.666  ?   ?    41.612   12.371 0.000000 12.37106 
1 1 1  -19   25   12 o  117.269   9.9492  163.927   26.495   0.0000   0.0000  163.927   26.495  ?   ?   117.269   9.9492 0.000000 9.949193 
1 1 1  -19   25   13 o   28.318   10.905   6.7281   9.9900   0.0000   0.0000   6.7281   9.9900  ?   ?    28.318   10.905 0.000000 10.90502 
1 1 1  -19   25   14 o   39.439   11.562   19.139   11.128   0.0000   0.0000   19.139   11.128  ?   ?    39.439   11.562 0.000000 11.56211 
1 1 1  -19   25   15 o   69.243   10.914   58.737   16.751   0.0000   0.0000   58.737   16.751  ?   ?    69.243   10.914 0.000000 10.91356 
1 1 1  -19   25   16 o   94.433   8.3450  106.038   17.880  135.854   31.160   91.403   21.831  104.275   13.341   86.333   11.302 17.94127 17.48425 
1 1 1  -19   25   17 o   63.023   16.768   53.467   24.647   53.467   24.647   0.0000   0.0000   63.023   16.768  ?   ?  0.000000 16.76768 
1 1 1  -19   25   18 o   74.144   15.668   72.822   25.795   72.822   25.795   0.0000   0.0000   74.144   15.668  ?   ?  0.000000 15.66761 
1 1 1  -19   26    1 o  124.934   7.1907  181.053   20.507  152.942   31.364  202.045   27.104  113.473   12.251  131.562   9.0417 -18.08908 15.22628 
1 1 1  -19   26    2 f   21.142   9.5236  -4.7543   9.7227  -4.7543   9.7227   0.0000   0.0000   21.142   9.5236  ?   ?  0.000000 9.523623 
1 1 1  -19   26    3 o   33.639   12.248   11.109   12.239   11.109   12.239   0.0000   0.0000   33.639   12.248  ?   ?  0.000000 12.24816 
1 1 1  -19   26    4 o  107.020   11.205  136.023   27.083  136.023   27.083   0.0000   0.0000  107.020   11.205  ?   ?  0.000000 11.20490 
1 1 1  -19   26    5 o   86.164   7.7923   86.911   15.226   76.158   22.281   96.330   20.854   79.232   12.696   90.088   10.282 -10.85541 16.33676 
1 1 1  -19   26    6 o   38.725   11.573   17.990   11.062   33.073   18.410   9.4680   13.838   51.684   14.790   33.486   12.850 18.19765 19.59239 
1 1 1  -19   26    7 o  167.444   7.8307  327.053   29.975  265.542   45.877  372.876   39.597  148.200   13.657  177.984   9.7417 -29.78429 16.77541 
1 1 1  -19   26    8 o   33.993   11.298   13.130   10.287   65.900   17.374 -15.3514   12.764   74.038   10.533   20.747   9.8613 53.29113 14.42887 
1 1 1  -19   26    9 o   60.084   9.7837   43.552   13.013   58.981   21.082   34.055   16.540   68.724   13.860   52.125   13.674 16.59883 19.47006 
1 1 1  -19   26   10 o  105.906   7.9655  131.867   19.197  124.747   31.394  136.120   24.262  100.429   14.017  106.844   10.022 -6.414856 17.23180 
1 1 1  -19   26   11 o  164.317   7.9708  316.977   29.936  296.361   46.872  331.179   38.904  155.667   13.261  166.707   10.229 -11.04031 16.74749 
1 1 1  -19   26   12 o   34.440   12.118   12.990   11.872   0.0000   0.0000   12.990   11.872  ?   ?    34.440   12.118 0.000000 12.11750 
1 1 1  -19   26   13 o   39.768   12.941   18.961   13.524   0.0000   0.0000   18.961   13.524  ?   ?    39.768   12.941 0.000000 12.94091 
1 1 1  -19   26   14 o   68.008   11.833   57.344   17.778   0.0000   0.0000   57.344   17.778  ?   ?    68.008   11.833 0.000000 11.83286 
1 1 1  -19   26   15 o   76.850   11.247   72.702   19.227   0.0000   0.0000   72.702   19.227  ?   ?    76.850   11.247 0.000000 11.24665 
1 1 1  -19   26   16 o   66.628   17.164   60.122   26.376   60.122   26.376   0.0000   0.0000   66.628   17.164  ?   ?  0.000000 17.16357 
1 1 1  -19   26   17 o  101.243   14.229  131.289   32.116  131.289   32.116   0.0000   0.0000  101.243   14.229  ?   ?  0.000000 14.22949 
1 1 1  -19   27    1 o   24.141   9.0844   5.0366   6.8334   19.379   11.290  -3.2561   8.5845   40.130   11.612   20.370   9.0789 19.76038 14.73998 
1 1 1  -19   27    2 o   40.180   10.003   19.625   9.1782   0.0001   13.413   36.904   12.586   27.700   11.859   55.288   10.309 -27.58780 15.71347 
1 1 1  -19   27    3 o  146.327   11.361  253.872   37.811  253.872   37.811   0.0000   0.0000  146.327   11.361  ?   ?  0.000000 11.36065 
1 1 1  -19   27    4 o  130.388   11.338  202.199   33.554  202.199   33.554   0.0000   0.0000  130.388   11.338  ?   ?  0.000000 11.33828 
1 1 1  -19   27    5 o   54.708   15.310   37.450   19.954   37.450   19.954   0.0000   0.0000   54.708   15.310  ?   ?  0.000000 15.31013 
1 1 1  -19   27    6 o   37.483   10.510   17.062   9.3940   14.083   17.667   18.236   11.092   38.668   14.595   38.877   11.581 -0.2093582 18.63172 
1 1 1  -19   27    7 o  103.644   7.5318  125.787   17.773  118.172   29.049  130.344   22.470   98.320   13.223  104.891   9.4457 -6.570587 16.25035 
1 1 1  -19   27    8 o   45.574   9.9393   25.433   10.091   30.291   18.541   23.388   12.029   49.336   15.036   43.497   11.776 5.838692 19.09847 
1 1 1  -19   27    9 o   0.0000   0.0000 -24.8644   4.7510   0.0000   0.0000 -24.8644   4.7510  ?   ?    0.0000   0.0000 0.000000 0.000000 
1 1 1  -19   27   10 o  151.512   7.7986  269.494   26.996  276.242   43.035  265.115   34.665  150.616   12.579  149.029   10.208 1.586426 16.19966 
1 1 1  -19   27   11 o   43.597   11.616   23.686   11.818   29.534   21.900   21.283   14.038   48.999   16.488   41.746   13.144 7.252495 21.08565 
1 1 1  -19   27   12 o   36.769   11.110   16.450   10.154   5.8262   18.655   20.922   12.103   34.486   14.328   41.115   12.060 -6.628864 18.72768 
1 1 1  -19   27   13 o   91.884   10.244  102.040   21.212   0.0000   0.0000  102.040   21.212  ?   ?    91.884   10.244 0.000000 10.24445 
1 1 1  -19   27   14 f   41.352   12.743   21.279   13.272   0.0000   0.0000   21.279   13.272  ?   ?    41.352   12.743 0.000000 12.74313 
1 1 1  -19   28    1 o   32.572   9.6618   12.613   7.7327  -5.5348   11.701   26.685   10.303   23.167   10.441   46.880   9.8984 -23.71334 14.38698 
1 1 1  -19   28    2 o   80.767   7.2572   76.318   13.294   57.799   20.798   89.112   17.286   68.358   13.749   86.936   8.7945 -18.57827 16.32089 
1 1 1  -19   28    3 o  131.950   7.2264  202.827   21.775  179.801   33.919  218.969   28.401  122.364   12.257  136.475   9.1303 -14.11039 15.28360 
1 1 1  -19   28    4 o   93.489   13.085  106.548   27.277  106.548   27.277   0.0000   0.0000   93.489   13.085  ?   ?  0.000000 13.08526 
1 1 1  -19   28    6 o   82.785   13.905   85.095   25.454   85.095   25.454   0.0000   0.0000   82.785   13.905  ?   ?  0.000000 13.90465 
1 1 1  -19   28    7 o  129.479   7.4249  196.265   21.946  236.907   35.666  171.498   27.841  140.514   11.164  119.876   10.229 20.63874 15.14131 
1 1 1  -19   28    8 o  126.716   7.4560  188.250   21.563  221.072   34.918  168.016   27.415  135.436   11.351  118.540   10.187 16.89502 15.25179 
1 1 1  -19   28    9 f   76.067   8.1219   68.645   13.944   55.345   23.669   75.715   17.257   65.296   15.951   79.388   9.6820 -14.09241 18.65945 
1 1 1  -19   28   10 o   40.451   10.664   20.266   10.027   12.936   20.208   22.660   11.549   38.979   15.366   42.660   11.535 -3.680679 19.21353 
1 1 1  -19   28   11 o   62.820   9.0263   47.548   12.626   76.970   23.120   35.043   15.072   78.342   13.352   52.660   12.645 25.68236 18.38928 
1 1 1  -19   28   12 o   46.830   9.9093   27.084   10.306   32.447   18.815   24.785   12.318   50.249   15.111   44.397   11.873 5.851360 19.21721 
1 1 1  -19   28   13 o   60.824   8.5962   44.629   11.652   43.527   21.235   45.103   13.938   57.385   15.693   60.479   10.430 -3.093670 18.84311 
1 1 1  -19   29    1 o  109.991   7.3411  141.262   18.405  104.178   28.124  169.039   24.340   92.196   13.724  119.860   8.9223 -27.66484 16.36947 
1 1 1  -19   29    2 o   93.052   7.2556  101.295   15.355  132.515   23.681   78.644   20.171  105.659   9.8915   80.741   11.199 24.91805 14.94158 
1 1 1  -19   29    3 o   81.796   7.8618   78.776   14.561  103.010   25.801   67.452   17.638   91.935   12.571   74.813   10.579 17.12142 16.43004 
1 1 1  -19   29    4 o   22.301   9.4416   0.6663   8.3387   36.723   15.957 -12.8788   9.7804   54.156   13.015   17.809   8.5112 36.34707 15.55114 
1 1 1  -19   29    5 o   34.615   10.555   14.359   9.1357   36.022   16.722   5.1431   10.907   53.440   13.614   28.041   11.213 25.39867 17.63683 
1 1 1  -19   29    6 o   37.249   14.466   12.160   17.689   12.160   17.689   0.0000   0.0000   37.249   14.466  ?   ?  0.000000 14.46582 
1 1 1  -19   29    8 o   56.995   8.8873   39.174   11.233   54.918   20.612   32.523   13.398   65.700   14.107   51.014   11.705 14.68574 18.33085 
1 1 1  -19   29    9 o   41.139   10.135   20.943   9.4944   24.329   18.257   19.688   11.116   44.820   15.054   39.908   11.515 4.912167 18.95280 
1 1 1  -19   29   10 o   56.805   8.9387   39.034   11.256   52.641   21.389   33.822   13.237   63.770   14.901   52.018   11.415 11.75161 18.77028 
1 1 1  -19   29   11 o   42.138   9.8821   22.039   9.3796   11.688   19.838   25.018   10.645   37.837   15.124   44.773   10.546 -6.935143 18.43804 
1 1 1  -19   29   12 o   27.573   10.203   7.4780   8.5476   15.501   18.915   5.4192   9.5818   39.238   15.032   26.789   10.574 12.44843 18.37882 
1 1 1  -19   29   14 o   27.219   12.481  -9.4730   17.649  -9.4730   17.649   0.0000   0.0000   27.219   12.481  ?   ?  0.000000 12.48148 
1 1 1  -19   30    1 o   73.855   7.6606   64.305   12.782   48.632   19.293   76.566   17.065   62.196   13.883   80.109   9.4753 -17.91303 16.80844 
1 1 1  -19   30    2 o   62.522   9.1806   46.921   12.767   45.968   23.922   47.300   15.096   59.676   16.786   62.211   10.987 -2.534637 20.06215 
1 1 1  -19   30    3 o  130.474   7.6681  199.678   22.835  217.594   38.989  190.324   28.172  133.533   12.897  126.466   9.7935 7.066841 16.19388 
1 1 1  -19   30    4 o   22.951   9.3933   2.4673   7.8589   7.2346   13.453  -0.0022   9.6828   31.474   12.496   23.454   10.059 8.020237 16.04174 
1 1 1  -19   30    5 f  148.807   7.4538  259.665   25.346  260.539   40.029  259.081   32.748  146.460   12.028  147.474   9.7411 -1.013412 15.47776 
1 1 1  -19   30    6 o   41.636   10.646   21.504   10.200   41.372   18.889   13.324   12.120   56.784   14.470   34.787   12.243 21.99723 18.95471 
1 1 1  -19   30    7 o   29.861   12.774   1.1974   15.544   1.1974   15.544   0.0000   0.0000   29.861   12.774  ?   ?  0.000000 12.77449 
1 1 1  -19   30    8 o   74.313   14.461   70.545   23.749   70.545   23.749   0.0000   0.0000   74.313   14.461  ?   ?  0.000000 14.46099 
1 1 1  -19   30    9 o   38.486   10.356   18.382   9.3363  -7.9331   17.665   28.581   10.998   27.932   12.684   48.000   10.303 -20.06802 16.34141 
1 1 1  -19   30   10 o   14.014   6.7815 -10.6036   6.6755   32.326   14.271 -22.6272   7.5527   50.362   12.436   12.092   6.0800 38.27022 13.84293 
1 1 1  -19   30   11 o   41.900   10.606   22.030   10.195   12.045   20.227   25.430   11.803   38.028   15.248   44.832   11.447 -6.803978 19.06611 
1 1 1  -19   30   12 o   79.464   16.451   84.511   28.980   84.511   28.980   0.0000   0.0000   79.464   16.451  ?   ?  0.000000 16.45094 
1 1 1  -19   30   13 o   26.196   11.944  -7.7212   15.864  -7.7212   15.864   0.0000   0.0000   26.196   11.944  ?   ?  0.000000 11.94424 
1 1 1  -19   31    1 o   50.885   10.399   31.840   11.721   56.125   22.476   22.770   13.736   66.156   15.147   42.946   12.911 23.20969 19.90286 
1 1 1  -19   31    2 o  122.424   7.4916  175.972   20.924  205.966   35.785  160.389   25.793  130.074   12.141  115.879   9.8015 14.19502 15.60374 
1 1 1  -19   31    3 o  130.428   7.5435  199.851   22.459  221.721   37.650  187.771   27.983  134.758   12.324  125.361   9.8153 9.397667 15.75467 
1 1 1  -19   31    4 o   45.883   9.7670   25.903   9.9578   37.427   17.030   19.915   12.275   54.174   13.705   40.250   12.227 13.92433 18.36637 
1 1 1  -19   31    5 o   32.739   10.545   12.620   8.9942   6.8572   16.692   14.978   10.677   33.561   13.707   35.528   11.493 -1.967239 17.88819 
1 1 1  -19   31    6 o   32.352   10.302   12.401   8.6027   39.759   14.959  -1.1188   10.516   56.310   11.958   23.709   10.325 32.60128 15.79859 
1 1 1  -19   31    7 o   27.490   10.204   7.2988   8.5614   23.563   17.100   1.8583   9.8902   43.830   14.566   24.724   10.364 19.10603 17.87722 
1 1 1  -19   31    8 o   31.893   13.363   4.3618   16.428   4.3618   16.428   0.0000   0.0000   31.893   13.363  ?   ?  0.000000 13.36262 
1 1 1  -19   31    9 o   57.575   15.692   44.089   21.273   44.089   21.273   0.0000   0.0000   57.575   15.692  ?   ?  0.000000 15.69197 
1 1 1  -19   31   10 o   43.720   10.114   23.901   9.9354   18.589   20.096   25.620   11.430   41.309   15.571   45.018   11.137 -3.708942 19.14447 
1 1 1  -19   31   11 o   54.890   16.602   40.532   22.665   40.532   22.665   0.0000   0.0000   54.890   16.602  ?   ?  0.000000 16.60221 
1 1 1  -19   32    1 o  166.059   10.197  330.247   38.630   0.0000   0.0000  330.247   38.630  ?   ?   166.059   10.197 0.000000 10.19666 
1 1 1  -19   32    2 o   79.824   8.4633   75.905   15.252   77.138   27.198   75.339   18.420   77.077   15.920   78.760   10.461 -1.682770 19.04899 
1 1 1  -19   32    3 o   30.960   11.560   9.2841   11.020   22.467   19.891   3.4462   13.236   44.008   15.666   28.953   12.052 15.05477 19.76568 
1 1 1  -19   32    4 o   51.045   15.593   33.573   19.926   33.573   19.926   0.0000   0.0000   51.045   15.593  ?   ?  0.000000 15.59271 
1 1 1  -19   32    5 o   47.469   11.040   28.219   11.786   14.221   19.356   36.465   14.857   38.915   15.127   53.652   12.337 -14.73696 19.51993 
1 1 1  -19   32    6 o   76.440   14.452   75.365   24.396   75.365   24.396   0.0000   0.0000   76.440   14.452  ?   ?  0.000000 14.45159 
1 1 1  -19   32    7 o   45.067   10.805   25.539   11.019   30.849   19.256   22.954   13.436   48.780   15.399   42.606   12.759 6.174152 19.99807 
1 1 1  -19   32    8 o   50.914   10.594   32.442   11.962   21.270   20.118   38.550   14.877   42.821   15.686   55.008   12.124 -12.18782 19.82513 
1 1 1  -19   32    9 o   38.537   14.578   15.618   17.649   15.618   17.649   0.0000   0.0000   38.537   14.578  ?   ?  0.000000 14.57783 
1 1 1  -19   32   10 o   43.545   15.244   23.160   18.773   23.160   18.773   0.0000   0.0000   43.545   15.244  ?   ?  0.000000 15.24398 
1 1 1  -19   33    2 o   43.844   12.689   24.234   13.480   0.0000   0.0000   24.234   13.480  ?   ?    43.844   12.689 0.000000 12.68925 
1 1 1  -19   33    3 f   52.711   11.026   34.727   12.895   24.563   23.127   39.313   15.533   45.890   16.816   55.621   12.489 -9.731064 20.94645 
1 1 1  -19   33    4 o   70.898   9.1821   60.849   14.574   72.192   25.605   55.413   17.725   74.024   15.582   66.359   12.097 7.664200 19.72683 
1 1 1  -19   33    5 o   27.827   11.051   5.7704   10.523   10.721   16.410   2.3125   13.714   35.116   13.845   28.555   12.100 6.560909 18.38742 
1 1 1  -19   33    6 o   30.550   11.162   9.7526   10.177   12.699   16.834   8.0556   12.776   36.428   14.121   31.090   12.229 5.338545 18.68092 
1 1 1  -19   33    7 o   76.361   8.4748   70.141   14.586   62.657   23.581   74.778   18.563   68.653   15.367   77.844   10.684 -9.191360 18.71614 
1 1 1  -19   33    8 o   49.137   11.022   30.482   12.109   31.372   19.840   29.954   15.287   48.960   15.651   48.065   13.382 0.8955383 20.59252 
1 1 1  -19   34    1 o   27.776   11.714   2.4059   12.756   0.0000   0.0000   2.4059   12.756  ?   ?    27.776   11.714 0.000000 11.71438 
1 1 1  -19   34    2 o   33.157   12.565   10.776   13.124   0.0000   0.0000   10.776   13.124  ?   ?    33.157   12.565 0.000000 12.56465 
1 1 1  -19   34    3 o   39.214   13.205   18.666   14.047   0.0000   0.0000   18.666   14.047  ?   ?    39.214   13.205 0.000000 13.20480 
1 1 1  -19   34    4 o   69.790   16.844   66.471   26.639   66.471   26.639   0.0000   0.0000   69.790   16.844  ?   ?  0.000000 16.84429 
1 1 1  -19   34    5 o   57.847   10.020   41.416   12.807   39.613   21.326   42.434   16.016   54.251   16.033   57.500   12.507 -3.249508 20.33474 
1 1 1  -19   34    6 o   46.342   10.968   27.172   11.470   16.653   19.001   33.203   14.387   39.648   15.096   50.787   12.454 -11.13923 19.57020 
1 1 1  -19   35    1 o   52.048   10.421   33.907   12.000   51.875   21.220   25.458   14.551   62.395   15.017   44.466   13.269 17.92843 20.03978 
1 1 1  -19   35    2 o   14.915   7.3678 -19.7142   9.1831 -11.8407   20.668 -21.6510   10.251   28.884   13.340   15.809   7.8048 13.07499 15.45503 
1 1 1  -19   35    3 o   17.259   8.3858 -17.0662   10.477   0.0000   0.0000 -17.0662   10.477  ?   ?    17.259   8.3858 0.000000 8.385787 
1 1 1  -19   35    4 o   37.003   12.844   16.163   13.311   0.0000   0.0000   16.163   13.311  ?   ?    37.003   12.844 0.000000 12.84380 
1 1 1  -19   36    1 o   54.703   11.823   38.250   14.394   62.083   30.061   31.160   16.396   65.783   18.922   48.680   13.966 17.10370 23.51779 
1 1 1  -18  -48    1 o   23.181   11.089   12.213   16.688   0.0000   0.0000   12.213   16.688  ?   ?    23.181   11.089 0.000000 11.08923 
1 1 1  -18  -48    2 o   23.939   11.327   15.791   16.479   0.0000   0.0000   15.791   16.479  ?   ?    23.939   11.327 0.000000 11.32733 
1 1 1  -18  -48    3 o   15.044   7.6605 -30.5816   14.630   0.0000   0.0000 -30.5816   14.630  ?   ?    15.044   7.6605 0.000000 7.660458 
1 1 1  -18  -48    4 o   26.476   12.200   26.646   17.152   0.0000   0.0000   26.646   17.152  ?   ?    26.476   12.200 0.000000 12.20046 
1 1 1  -18  -48    5 o   21.531   10.995   3.5419   31.942   0.0000   0.0000   3.5419   31.942  ?   ?    21.531   10.995 0.000000 10.99520 
1 1 1  -18  -47    1 o   27.250   12.752   23.467   19.879   0.0000   0.0000   23.467   19.879  ?   ?    27.250   12.752 0.000000 12.75166 
1 1 1  -18  -47    2 o   24.979   11.651   14.899   16.375   0.0000   0.0000   14.899   16.375  ?   ?    24.979   11.651 0.000000 11.65083 
1 1 1  -18  -47    3 o   27.887   12.618   25.531   17.289   0.0000   0.0000   25.531   17.289  ?   ?    27.887   12.618 0.000000 12.61787 
1 1 1  -18  -47    4 o   18.935   9.3937  -7.8277   15.523   0.0000   0.0000  -7.8277   15.523  ?   ?    18.935   9.3937 0.000000 9.393652 
1 1 1  -18  -47    5 o   18.624   9.2819  -9.0925   15.866   0.0000   0.0000  -9.0925   15.866  ?   ?    18.624   9.2819 0.000000 9.281907 
1 1 1  -18  -47    6 o   22.265   11.349   6.8735   32.774   0.0000   0.0000   6.8735   32.774  ?   ?    22.265   11.349 0.000000 11.34927 
1 1 1  -18  -47    7 o   24.974   12.725   60.299   40.872   0.0000   0.0000   60.299   40.872  ?   ?    24.974   12.725 0.000000 12.72546 
1 1 1  -18  -47    8 o   17.404   8.9664 -55.2076   27.028   0.0000   0.0000 -55.2076   27.028  ?   ?    17.404   8.9664 0.000000 8.966408 
1 1 1  -18  -46    1 o   20.564   10.050  -7.8460   15.682   0.0000   0.0000  -7.8460   15.682  ?   ?    20.564   10.050 0.000000 10.05045 
1 1 1  -18  -46    2 o   30.711   13.855   28.825   20.668   0.0000   0.0000   28.825   20.668  ?   ?    30.711   13.855 0.000000 13.85510 
1 1 1  -18  -46    3 o   30.192   12.714   22.974   14.990   0.0000   0.0000   22.974   14.990  ?   ?    30.192   12.714 0.000000 12.71408 
1 1 1  -18  -46    4 o   21.352   10.340  -0.8342   15.588   0.0000   0.0000  -0.8342   15.588  ?   ?    21.352   10.340 0.000000 10.33991 
1 1 1  -18  -46    5 f   24.376   11.498   11.521   16.736   0.0000   0.0000   11.521   16.736  ?   ?    24.376   11.498 0.000000 11.49827 
1 1 1  -18  -46    6 o   19.207   9.5108  -8.5645   15.638   0.0000   0.0000  -8.5645   15.638  ?   ?    19.207   9.5108 0.000000 9.510792 
1 1 1  -18  -46    7 o   17.201   8.6750 -21.1990   16.003   0.0000   0.0000 -21.1990   16.003  ?   ?    17.201   8.6750 0.000000 8.675003 
1 1 1  -18  -46    8 o   28.285   14.129   77.865   37.693   0.0000   0.0000   77.865   37.693  ?   ?    28.285   14.129 0.000000 14.12917 
1 1 1  -18  -46    9 o   20.728   10.645 -20.5987   34.398   0.0000   0.0000 -20.5987   34.398  ?   ?    20.728   10.645 0.000000 10.64457 
1 1 1  -18  -45    1 o   32.838   13.733   25.003   17.302   0.0000   0.0000   25.003   17.302  ?   ?    32.838   13.733 0.000000 13.73297 
1 1 1  -18  -45    2 o   23.255   11.200  -2.5250   17.683   0.0000   0.0000  -2.5250   17.683  ?   ?    23.255   11.200 0.000000 11.19967 
1 1 1  -18  -45    3 o   27.363   12.717   12.759   19.231   0.0000   0.0000   12.759   19.231  ?   ?    27.363   12.717 0.000000 12.71670 
1 1 1  -18  -45    4 o   32.433   13.107   24.384   15.075   0.0000   0.0000   24.384   15.075  ?   ?    32.433   13.107 0.000000 13.10728 
1 1 1  -18  -45    5 o   22.947   10.738   3.4932   14.092   0.0000   0.0000   3.4932   14.092  ?   ?    22.947   10.738 0.000000 10.73764 
1 1 1  -18  -45    6 o   24.471   11.192   8.8127   14.071   0.0000   0.0000   8.8127   14.071  ?   ?    24.471   11.192 0.000000 11.19249 
1 1 1  -18  -45    7 o   32.436   13.368   29.144   16.061   0.0000   0.0000   29.144   16.061  ?   ?    32.436   13.368 0.000000 13.36838 
1 1 1  -18  -45    8 o   22.183   10.727   2.5335   16.629   0.0000   0.0000   2.5335   16.629  ?   ?    22.183   10.727 0.000000 10.72726 
1 1 1  -18  -45    9 o   23.526   11.896   4.4012   31.269   0.0000   0.0000   4.4012   31.269  ?   ?    23.526   11.896 0.000000 11.89570 
1 1 1  -18  -45   10 o   25.644   12.898   35.749   34.129   0.0000   0.0000   35.749   34.129  ?   ?    25.644   12.898 0.000000 12.89841 
1 1 1  -18  -44    1 o   22.379   10.015   2.6140   10.557   0.0000   0.0000   2.6140   10.557  ?   ?    22.379   10.015 0.000000 10.01474 
1 1 1  -18  -44    2 o   24.215   10.974   4.1501   13.142   0.0000   0.0000   4.1501   13.142  ?   ?    24.215   10.974 0.000000 10.97442 
1 1 1  -18  -44    3 o   33.034   13.394   22.889   15.800   0.0000   0.0000   22.889   15.800  ?   ?    33.034   13.394 0.000000 13.39389 
1 1 1  -18  -44    4 o   38.560   15.545   40.841   21.145   0.0000   0.0000   40.841   21.145  ?   ?    38.560   15.545 0.000000 15.54475 
1 1 1  -18  -44    5 o   32.265   14.235   26.382   20.581   0.0000   0.0000   26.382   20.581  ?   ?    32.265   14.235 0.000000 14.23548 
1 1 1  -18  -44    6 o   33.858   13.912   28.114   17.326   0.0000   0.0000   28.114   17.326  ?   ?    33.858   13.912 0.000000 13.91221 
1 1 1  -18  -44    7 o   23.334   11.103   1.0675   16.265   0.0000   0.0000   1.0675   16.265  ?   ?    23.334   11.103 0.000000 11.10269 
1 1 1  -18  -44    8 f   25.347   11.769   9.0678   16.414   0.0000   0.0000   9.0678   16.414  ?   ?    25.347   11.769 0.000000 11.76912 
1 1 1  -18  -44    9 o   21.216   10.137  -1.0028   13.851   0.0000   0.0000  -1.0028   13.851  ?   ?    21.216   10.137 0.000000 10.13651 
1 1 1  -18  -44   10 o   24.291   12.322  -4.3016   35.310   0.0000   0.0000  -4.3016   35.310  ?   ?    24.291   12.322 0.000000 12.32185 
1 1 1  -18  -44   11 o   24.271   12.236   7.6507   31.685   0.0000   0.0000   7.6507   31.685  ?   ?    24.271   12.236 0.000000 12.23610 
1 1 1  -18  -44   12 o   23.537   11.875   7.7814   30.152   0.0000   0.0000   7.7814   30.152  ?   ?    23.537   11.875 0.000000 11.87491 
1 1 1  -18  -43    1 o   33.307   15.593   18.536   29.780   0.0000   0.0000   18.536   29.780  ?   ?    33.307   15.593 0.000000 15.59291 
1 1 1  -18  -43    2 o   29.033   11.493   12.509   11.347   0.0000   0.0000   12.509   11.347  ?   ?    29.033   11.493 0.000000 11.49272 
1 1 1  -18  -43    3 o   43.165   12.669   32.454   13.354   0.0000   0.0000   32.454   13.354  ?   ?    43.165   12.669 0.000000 12.66916 
1 1 1  -18  -43    4 o   27.512   11.382   10.845   11.703   0.0000   0.0000   10.845   11.703  ?   ?    27.512   11.382 0.000000 11.38209 
1 1 1  -18  -43    6 o   39.343   13.478   31.203   14.641   0.0000   0.0000   31.203   14.641  ?   ?    39.343   13.478 0.000000 13.47826 
1 1 1  -18  -43    7 f   21.589   10.004  -0.0368   11.770   0.0000   0.0000  -0.0368   11.770  ?   ?    21.589   10.004 0.000000 10.00415 
1 1 1  -18  -43    8 o   23.059   10.986  -1.3190   16.031   0.0000   0.0000  -1.3190   16.031  ?   ?    23.059   10.986 0.000000 10.98596 
1 1 1  -18  -43    9 o   19.191   9.5103 -17.4647   15.749   0.0000   0.0000 -17.4647   15.749  ?   ?    19.191   9.5103 0.000000 9.510277 
1 1 1  -18  -43   10 o   18.022   8.5180  -3.6583   9.2694   0.0000   0.0000  -3.6583   9.2694  ?   ?    18.022   8.5180 0.000000 8.518005 
1 1 1  -18  -43   11 o   28.416   13.942   24.226   31.085   0.0000   0.0000   24.226   31.085  ?   ?    28.416   13.942 0.000000 13.94215 
1 1 1  -18  -43   12 o   26.356   13.197   15.002   33.782   0.0000   0.0000   15.002   33.782  ?   ?    26.356   13.197 0.000000 13.19694 
1 1 1  -18  -43   13 o   29.438   14.496   53.462   34.598   0.0000   0.0000   53.462   34.598  ?   ?    29.438   14.496 0.000000 14.49606 
1 1 1  -18  -42    1 o   41.091   17.883   38.283   31.503   0.0000   0.0000   38.283   31.503  ?   ?    41.091   17.883 0.000000 17.88321 
1 1 1  -18  -42    2 o   56.762   20.914   89.254   35.848   0.0000   0.0000   89.254   35.848  ?   ?    56.762   20.914 0.000000 20.91360 
1 1 1  -18  -42    3 o   35.393   12.536   20.383   12.722   0.0000   0.0000   20.383   12.722  ?   ?    35.393   12.536 0.000000 12.53574 
1 1 1  -18  -42    4 o   25.555   12.610 -21.9948   26.640   0.0000   0.0000 -21.9948   26.640  ?   ?    25.555   12.610 0.000000 12.60996 
1 1 1  -18  -42    5 o   47.168   12.616   37.086   13.906   0.0000   0.0000   37.086   13.906  ?   ?    47.168   12.616 0.000000 12.61551 
1 1 1  -18  -42    6 o   22.427   9.8441   2.8997   9.7250   0.0000   0.0000   2.8997   9.7250  ?   ?    22.427   9.8441 0.000000 9.844083 
1 1 1  -18  -42    7 o   21.819   10.092  -1.2558   11.896   0.0000   0.0000  -1.2558   11.896  ?   ?    21.819   10.092 0.000000 10.09220 
1 1 1  -18  -42    8 o   43.405   12.719   34.027   13.469   0.0000   0.0000   34.027   13.469  ?   ?    43.405   12.719 0.000000 12.71915 
1 1 1  -18  -42    9 o   35.965   12.456   24.335   12.517   0.0000   0.0000   24.335   12.517  ?   ?    35.965   12.456 0.000000 12.45646 
1 1 1  -18  -42   10 o   24.424   10.656   7.0183   11.243   0.0000   0.0000   7.0183   11.243  ?   ?    24.424   10.656 0.000000 10.65567 
1 1 1  -18  -42   11 o   13.229   6.6442 -20.5270   8.8887   0.0000   0.0000 -20.5270   8.8887  ?   ?    13.229   6.6442 0.000000 6.644201 
1 1 1  -18  -42   12 o   34.757   16.412   56.858   34.263   0.0000   0.0000   56.858   34.263  ?   ?    34.757   16.412 0.000000 16.41229 
1 1 1  -18  -42   13 o   26.119   12.975   5.2678   30.014   0.0000   0.0000   5.2678   30.014  ?   ?    26.119   12.975 0.000000 12.97543 
1 1 1  -18  -42   14 o   23.469   11.794  -9.6576   28.198   0.0000   0.0000  -9.6576   28.198  ?   ?    23.469   11.794 0.000000 11.79372 
1 1 1  -18  -41    1 o   35.496   12.606   18.470   12.873   0.0000   0.0000   18.470   12.873  ?   ?    35.496   12.606 0.000000 12.60624 
1 1 1  -18  -41    2 o   51.812   11.100   38.249   12.787   0.0000   0.0000   38.249   12.787  ?   ?    51.812   11.100 0.000000 11.09954 
1 1 1  -18  -41    3 o   29.686   14.447 -16.6917   31.445   0.0000   0.0000 -16.6917   31.445  ?   ?    29.686   14.447 0.000000 14.44717 
1 1 1  -18  -41    4 o   22.580   10.220  -1.1052   11.353   0.0000   0.0000  -1.1052   11.353  ?   ?    22.580   10.220 0.000000 10.22008 
1 1 1  -18  -41    5 f   31.211   12.013   13.843   12.119   0.0000   0.0000   13.843   12.119  ?   ?    31.211   12.013 0.000000 12.01295 
1 1 1  -18  -41    6 o   28.533   11.683   10.154   12.163   0.0000   0.0000   10.154   12.163  ?   ?    28.533   11.683 0.000000 11.68293 
1 1 1  -18  -41    7 o   21.603   9.9933  -2.8816   11.670   0.0000   0.0000  -2.8816   11.670  ?   ?    21.603   9.9933 0.000000 9.993340 
1 1 1  -18  -41    8 o   33.884   12.759   19.550   13.483   0.0000   0.0000   19.550   13.483  ?   ?    33.884   12.759 0.000000 12.75871 
1 1 1  -18  -41    9 o   43.400   12.884   33.029   13.747   0.0000   0.0000   33.029   13.747  ?   ?    43.400   12.884 0.000000 12.88442 
1 1 1  -18  -41   10 o   21.287   9.8092  -0.9923   11.086   0.0000   0.0000  -0.9923   11.086  ?   ?    21.287   9.8092 0.000000 9.809189 
1 1 1  -18  -41   11 o   21.721   9.4910   3.4106   8.9497   0.0000   0.0000   3.4106   8.9497  ?   ?    21.721   9.4910 0.000000 9.491016 
1 1 1  -18  -41   12 o   31.855   11.580   18.168   10.935   0.0000   0.0000   18.168   10.935  ?   ?    31.855   11.580 0.000000 11.58020 
1 1 1  -18  -41   13 o   27.289   13.444   4.0684   29.860   0.0000   0.0000   4.0684   29.860  ?   ?    27.289   13.444 0.000000 13.44352 
1 1 1  -18  -41   14 o   32.040   15.364   38.363   32.468   0.0000   0.0000   38.363   32.468  ?   ?    32.040   15.364 0.000000 15.36444 
1 1 1  -18  -41   15 o   24.490   12.247  -7.4047   28.681   0.0000   0.0000  -7.4047   28.681  ?   ?    24.490   12.247 0.000000 12.24726 
1 1 1  -18  -40    1 f   39.141   17.184   18.103   29.645   0.0000   0.0000   18.103   29.645  ?   ?    39.141   17.184 0.000000 17.18351 
1 1 1  -18  -40    2 o  106.318   8.7904  144.581   21.233   0.0000   0.0000  144.581   21.233  ?   ?   106.318   8.7904 0.000000 8.790422 
1 1 1  -18  -40    3 o   35.524   12.550   17.883   12.743   0.0000   0.0000   17.883   12.743  ?   ?    35.524   12.550 0.000000 12.54954 
1 1 1  -18  -40    4 o   33.447   15.538   2.5495   28.662   0.0000   0.0000   2.5495   28.662  ?   ?    33.447   15.538 0.000000 15.53767 
1 1 1  -18  -40    5 o   26.522   10.901   6.6076   10.642   0.0000   0.0000   6.6076   10.642  ?   ?    26.522   10.901 0.000000 10.90111 
1 1 1  -18  -40    6 f   24.358   10.725   1.8583   11.628   0.0000   0.0000   1.8583   11.628  ?   ?    24.358   10.725 0.000000 10.72523 
1 1 1  -18  -40    7 o   36.854   11.954   20.629   11.544   0.0000   0.0000   20.629   11.544  ?   ?    36.854   11.954 0.000000 11.95354 
1 1 1  -18  -40    8 o   37.784   12.493   22.667   12.584   0.0000   0.0000   22.667   12.584  ?   ?    37.784   12.493 0.000000 12.49341 
1 1 1  -18  -40    9 o   23.383   10.560   0.4137   12.042   0.0000   0.0000   0.4137   12.042  ?   ?    23.383   10.560 0.000000 10.55985 
1 1 1  -18  -40   10 o   29.306   11.299   12.440   10.735   0.0000   0.0000   12.440   10.735  ?   ?    29.306   11.299 0.000000 11.29930 
1 1 1  -18  -40   11 o   37.260   12.511   23.965   12.610   0.0000   0.0000   23.965   12.610  ?   ?    37.260   12.511 0.000000 12.51115 
1 1 1  -18  -40   12 o   26.120   11.187   8.1208   11.944   0.0000   0.0000   8.1208   11.944  ?   ?    26.120   11.187 0.000000 11.18661 
1 1 1  -18  -40   13 o   31.684   15.146   21.619   31.007   0.0000   0.0000   21.619   31.007  ?   ?    31.684   15.146 0.000000 15.14550 
1 1 1  -18  -40   14 o   23.013   10.341   3.6601   11.381   0.0000   0.0000   3.6601   11.381  ?   ?    23.013   10.341 0.000000 10.34052 
1 1 1  -18  -40   15 o   37.558   17.272   62.414   34.135   0.0000   0.0000   62.414   34.135  ?   ?    37.558   17.272 0.000000 17.27232 
1 1 1  -18  -40   16 o   26.029   12.909  -1.0466   29.233   0.0000   0.0000  -1.0466   29.233  ?   ?    26.029   12.909 0.000000 12.90897 
1 1 1  -18  -39    1 o   70.229   9.5988   62.990   15.050   0.0000   0.0000   62.990   15.050  ?   ?    70.229   9.5988 0.000000 9.598786 
1 1 1  -18  -39    2 o   31.096   12.585   9.3263   13.919   0.0000   0.0000   9.3263   13.919  ?   ?    31.096   12.585 0.000000 12.58468 
1 1 1  -18  -39    3 o   29.812   11.513   9.7676   11.159   0.0000   0.0000   9.7676   11.159  ?   ?    29.812   11.513 0.000000 11.51334 
1 1 1  -18  -39    4 o   48.863   12.516   34.012   14.081   0.0000   0.0000   34.012   14.081  ?   ?    48.863   12.516 0.000000 12.51630 
1 1 1  -18  -39    5 o   34.462   15.809   3.3221   28.354   0.0000   0.0000   3.3221   28.354  ?   ?    34.462   15.809 0.000000 15.80912 
1 1 1  -18  -39    6 o   33.455   15.414   2.5277   27.361   0.0000   0.0000   2.5277   27.361  ?   ?    33.455   15.414 0.000000 15.41384 
1 1 1  -18  -39    7 o   23.881   10.473   1.2890   10.985   0.0000   0.0000   1.2890   10.985  ?   ?    23.881   10.473 0.000000 10.47288 
1 1 1  -18  -39    8 o   43.992   12.002   28.684   12.437   0.0000   0.0000   28.684   12.437  ?   ?    43.992   12.002 0.000000 12.00176 
1 1 1  -18  -39    9 o   27.907   10.897   9.3700   10.082   0.0000   0.0000   9.3700   10.082  ?   ?    27.907   10.897 0.000000 10.89742 
1 1 1  -18  -39   10 o   36.665   13.040   21.423   13.779   0.0000   0.0000   21.423   13.779  ?   ?    36.665   13.040 0.000000 13.04022 
1 1 1  -18  -39   11 o   43.225   12.592   30.133   13.234   0.0000   0.0000   30.133   13.234  ?   ?    43.225   12.592 0.000000 12.59156 
1 1 1  -18  -39   13 o   30.004   12.001   13.739   12.498   0.0000   0.0000   13.739   12.498  ?   ?    30.004   12.001 0.000000 12.00063 
1 1 1  -18  -39   14 o   30.630   11.995   15.538   12.244   0.0000   0.0000   15.538   12.244  ?   ?    30.630   11.995 0.000000 11.99479 
1 1 1  -18  -39   15 o   25.935   11.117   8.5316   11.817   0.0000   0.0000   8.5316   11.817  ?   ?    25.935   11.117 0.000000 11.11748 
1 1 1  -18  -39   16 o   31.156   14.946   23.275   30.785   0.0000   0.0000   23.275   30.785  ?   ?    31.156   14.946 0.000000 14.94604 
1 1 1  -18  -39   17 o   35.046   16.438   49.678   33.360   0.0000   0.0000   49.678   33.360  ?   ?    35.046   16.438 0.000000 16.43813 
1 1 1  -18  -38    1 o   41.369   12.997   22.895   13.733   0.0000   0.0000   22.895   13.733  ?   ?    41.369   12.997 0.000000 12.99704 
1 1 1  -18  -38    2 o   24.032   10.454   0.2471   10.756   0.0000   0.0000   0.2471   10.756  ?   ?    24.032   10.454 0.000000 10.45426 
1 1 1  -18  -38    3 o   41.966   13.503   24.240   14.749   0.0000   0.0000   24.240   14.749  ?   ?    41.966   13.503 0.000000 13.50280 
1 1 1  -18  -38    4 o   27.288   11.767   2.4881   13.386   0.0000   0.0000   2.4881   13.386  ?   ?    27.288   11.767 0.000000 11.76671 
1 1 1  -18  -38    5 o   26.496   10.501   6.3879   9.4843   0.0000   0.0000   6.3879   9.4843  ?   ?    26.496   10.501 0.000000 10.50106 
1 1 1  -18  -38    6 o   43.209   17.954   26.844   29.297   0.0000   0.0000   26.844   29.297  ?   ?    43.209   17.954 0.000000 17.95416 
1 1 1  -18  -38    7 o   33.802   15.450   1.6527   26.752   0.0000   0.0000   1.6527   26.752  ?   ?    33.802   15.450 0.000000 15.44991 
1 1 1  -18  -38    8 o   25.294   10.885   2.8307   11.409   0.0000   0.0000   2.8307   11.409  ?   ?    25.294   10.885 0.000000 10.88460 
1 1 1  -18  -38    9 o   21.204   9.7250  -4.0753   10.721   0.0000   0.0000  -4.0753   10.721  ?   ?    21.204   9.7250 0.000000 9.724989 
1 1 1  -18  -38   10 o   45.965   13.081   32.363   14.442   0.0000   0.0000   32.363   14.442  ?   ?    45.965   13.081 0.000000 13.08146 
1 1 1  -18  -38   12 o   47.444   12.597   35.031   13.929   0.0000   0.0000   35.031   13.929  ?   ?    47.444   12.597 0.000000 12.59731 
1 1 1  -18  -38   13 o   28.392   11.619   9.8894   12.022   0.0000   0.0000   9.8894   12.022  ?   ?    28.392   11.619 0.000000 11.61884 
1 1 1  -18  -38   14 o   28.480   11.595   10.787   11.897   0.0000   0.0000   10.787   11.897  ?   ?    28.480   11.595 0.000000 11.59460 
1 1 1  -18  -38   15 o   41.087   12.715   29.214   13.197   0.0000   0.0000   29.214   13.197  ?   ?    41.087   12.715 0.000000 12.71518 
1 1 1  -18  -38   16 o   31.956   12.276   17.711   12.637   0.0000   0.0000   17.711   12.637  ?   ?    31.956   12.276 0.000000 12.27554 
1 1 1  -18  -38   17 o   34.501   16.180   37.110   32.297   0.0000   0.0000   37.110   32.297  ?   ?    34.501   16.180 0.000000 16.17990 
1 1 1  -18  -38   18 o   37.436   17.136   55.454   33.070   0.0000   0.0000   55.454   33.070  ?   ?    37.436   17.136 0.000000 17.13612 
1 1 1  -18  -37    1 o   67.370   13.141   59.404   19.566   0.0000   0.0000   59.404   19.566  ?   ?    67.370   13.141 0.000000 13.14085 
1 1 1  -18  -37    2 o   82.710   9.6991   84.536   18.041   0.0000   0.0000   84.536   18.041  ?   ?    82.710   9.6991 0.000000 9.699103 
1 1 1  -18  -37    3 o   31.033   12.440   8.0913   13.460   0.0000   0.0000   8.0913   13.460  ?   ?    31.033   12.440 0.000000 12.43980 
1 1 1  -18  -37    4 o   35.814   11.568   16.320   10.819   0.0000   0.0000   16.320   10.819  ?   ?    35.814   11.568 0.000000 11.56836 
1 1 1  -18  -37    5 o   25.905   10.501   4.8581   9.7081   0.0000   0.0000   4.8581   9.7081  ?   ?    25.905   10.501 0.000000 10.50051 
1 1 1  -18  -37    6 o   72.692   9.5826   66.750   15.580   0.0000   0.0000   66.750   15.580  ?   ?    72.692   9.5826 0.000000 9.582638 
1 1 1  -18  -37    7 o   51.669   19.528   44.711   31.654   0.0000   0.0000   44.711   31.654  ?   ?    51.669   19.528 0.000000 19.52832 
1 1 1  -18  -37    8 o   78.174   20.357  106.336   36.835   0.0000   0.0000  106.336   36.835  ?   ?    78.174   20.357 0.000000 20.35679 
1 1 1  -18  -37    9 o   25.114   10.875   1.8346   11.532   0.0000   0.0000   1.8346   11.532  ?   ?    25.114   10.875 0.000000 10.87549 
1 1 1  -18  -37   11 o   54.189   10.791   40.323   12.935   0.0000   0.0000   40.323   12.935  ?   ?    54.189   10.791 0.000000 10.79141 
1 1 1  -18  -37   12 o   14.588   7.1664 -14.7177   8.2940   0.0000   0.0000 -14.7177   8.2940  ?   ?    14.588   7.1664 0.000000 7.166378 
1 1 1  -18  -37   13 o   35.851   16.314   15.145   29.412   0.0000   0.0000   15.145   29.412  ?   ?    35.851   16.314 0.000000 16.31436 
1 1 1  -18  -37   14 o   26.294   11.050   6.3708   11.286   0.0000   0.0000   6.3708   11.286  ?   ?    26.294   11.050 0.000000 11.04998 
1 1 1  -18  -37   15 o   79.323   9.8451   88.055   17.518   0.0000   0.0000   88.055   17.518  ?   ?    79.323   9.8451 0.000000 9.845078 
1 1 1  -18  -37   16 o   31.869   12.109   16.003   12.209   0.0000   0.0000   16.003   12.209  ?   ?    31.869   12.109 0.000000 12.10870 
1 1 1  -18  -37   17 o   22.107   9.7818   2.2725   9.7853   0.0000   0.0000   2.2725   9.7853  ?   ?    22.107   9.7818 0.000000 9.781816 
1 1 1  -18  -37   18 o   35.289   16.434   36.863   32.374   0.0000   0.0000   36.863   32.374  ?   ?    35.289   16.434 0.000000 16.43385 
1 1 1  -18  -37   19 o   24.732   12.344 -20.4230   28.514   0.0000   0.0000 -20.4230   28.514  ?   ?    24.732   12.344 0.000000 12.34399 
1 1 1  -18  -36    1 o   34.948   12.870   13.056   13.572   0.0000   0.0000   13.056   13.572  ?   ?    34.948   12.870 0.000000 12.86977 
1 1 1  -18  -36    2 o   36.864   13.897   14.296   16.007   0.0000   0.0000   14.296   16.007  ?   ?    36.864   13.897 0.000000 13.89687 
1 1 1  -18  -36    3 o  132.314   14.184  226.252   42.352   0.0000   0.0000  226.252   42.352  ?   ?   132.314   14.184 0.000000 14.18371 
1 1 1  -18  -36    4 o   80.346   8.6869   78.319   15.746   0.0000   0.0000   78.319   15.746  ?   ?    80.346   8.6869 0.000000 8.686883 
1 1 1  -18  -36    5 o   13.162   6.6208 -26.6865   9.0068   0.0000   0.0000 -26.6865   9.0068  ?   ?    13.162   6.6208 0.000000 6.620840 
1 1 1  -18  -36    6 o   27.544   11.182   5.3514   11.027   0.0000   0.0000   5.3514   11.027  ?   ?    27.544   11.182 0.000000 11.18162 
1 1 1  -18  -36    7 f   86.919   8.8275   92.966   17.346   0.0000   0.0000   92.966   17.346  ?   ?    86.919   8.8275 0.000000 8.827477 
1 1 1  -18  -36    8 f   91.750   19.047  130.352   38.748   0.0000   0.0000  130.352   38.748  ?   ?    91.750   19.047 0.000000 19.04652 
1 1 1  -18  -36   10 o  106.262   8.3622  140.147   20.206   0.0000   0.0000  140.147   20.206  ?   ?   106.262   8.3622 0.000000 8.362239 
1 1 1  -18  -36   11 o   42.448   12.810   25.670   13.504   0.0000   0.0000   25.670   13.504  ?   ?    42.448   12.810 0.000000 12.80986 
1 1 1  -18  -36   12 o   57.771   11.625   46.222   14.863   0.0000   0.0000   46.222   14.863  ?   ?    57.771   11.625 0.000000 11.62529 
1 1 1  -18  -36   13 o   31.088   11.703   12.225   11.344   0.0000   0.0000   12.225   11.344  ?   ?    31.088   11.703 0.000000 11.70349 
1 1 1  -18  -36   14 o   23.929   10.729  -0.4120   12.180   0.0000   0.0000  -0.4120   12.180  ?   ?    23.929   10.729 0.000000 10.72896 
1 1 1  -18  -36   15 o   50.123   12.366   37.943   14.120   0.0000   0.0000   37.943   14.120  ?   ?    50.123   12.366 0.000000 12.36622 
1 1 1  -18  -36   16 o   21.052   9.4490  -0.6003   9.4742   0.0000   0.0000  -0.6003   9.4742  ?   ?    21.052   9.4490 0.000000 9.449045 
1 1 1  -18  -36   17 o   48.563   19.785   69.869   34.671   0.0000   0.0000   69.869   34.671  ?   ?    48.563   19.785 0.000000 19.78501 
1 1 1  -18  -36   18 o   56.967   11.962   51.319   15.123   0.0000   0.0000   51.319   15.123  ?   ?    56.967   11.962 0.000000 11.96177 
1 1 1  -18  -36   19 o   29.951   14.447   6.9427   29.698   0.0000   0.0000   6.9427   29.698  ?   ?    29.951   14.447 0.000000 14.44713 
1 1 1  -18  -36   20 o   25.457   12.653 -17.3008   28.683   0.0000   0.0000 -17.3008   28.683  ?   ?    25.457   12.653 0.000000 12.65287 
1 1 1  -18  -35    1 o   84.983   10.083   87.389   19.261   0.0000   0.0000   87.389   19.261  ?   ?    84.983   10.083 0.000000 10.08287 
1 1 1  -18  -35    2 o   71.291   11.244   62.782   17.768   0.0000   0.0000   62.782   17.768  ?   ?    71.291   11.244 0.000000 11.24414 
1 1 1  -18  -35    3 o   96.901   9.9104  113.663   21.705   0.0000   0.0000  113.663   21.705  ?   ?    96.901   9.9104 0.000000 9.910414 
1 1 1  -18  -35    4 o   48.559   11.342   29.823   12.397   0.0000   0.0000   29.823   12.397  ?   ?    48.559   11.342 0.000000 11.34234 
1 1 1  -18  -35    5 o   84.157   8.4372   85.079   16.058   0.0000   0.0000   85.079   16.058  ?   ?    84.157   8.4372 0.000000 8.437232 
1 1 1  -18  -35    6 o   79.380   9.2944   76.806   16.593   0.0000   0.0000   76.806   16.593  ?   ?    79.380   9.2944 0.000000 9.294352 
1 1 1  -18  -35    7 o   40.966   11.137   21.509   10.732   0.0000   0.0000   21.509   10.732  ?   ?    40.966   11.137 0.000000 11.13744 
1 1 1  -18  -35    9 f   46.006   18.576   26.315   30.247   0.0000   0.0000   26.315   30.247  ?   ?    46.006   18.576 0.000000 18.57570 
1 1 1  -18  -35   10 o   43.564   18.131   22.082   29.947   0.0000   0.0000   22.082   29.947  ?   ?    43.564   18.131 0.000000 18.13132 
1 1 1  -18  -35   11 o  103.462   8.1439  131.553   19.160   0.0000   0.0000  131.553   19.160  ?   ?   103.462   8.1439 0.000000 8.143851 
1 1 1  -18  -35   12 o   73.461   9.4773   68.796   15.589   0.0000   0.0000   68.796   15.589  ?   ?    73.461   9.4773 0.000000 9.477305 
1 1 1  -18  -35   13 o   51.186   12.093   36.567   13.963   0.0000   0.0000   36.567   13.963  ?   ?    51.186   12.093 0.000000 12.09302 
1 1 1  -18  -35   14 o   24.810   10.626   2.8447   10.776   0.0000   0.0000   2.8447   10.776  ?   ?    24.810   10.626 0.000000 10.62553 
1 1 1  -18  -35   15 o   55.536   13.414   46.457   16.884   0.0000   0.0000   46.457   16.884  ?   ?    55.536   13.414 0.000000 13.41420 
1 1 1  -18  -35   16 o   58.826   10.535   47.917   13.686   0.0000   0.0000   47.917   13.686  ?   ?    58.826   10.535 0.000000 10.53533 
1 1 1  -18  -35   17 o   42.847   12.811   28.972   13.553   0.0000   0.0000   28.972   13.553  ?   ?    42.847   12.811 0.000000 12.81087 
1 1 1  -18  -35   18 o   44.354   11.822   30.432   12.239   0.0000   0.0000   30.432   12.239  ?   ?    44.354   11.822 0.000000 11.82225 
1 1 1  -18  -35   19 o   48.509   12.607   38.535   14.146   0.0000   0.0000   38.535   14.146  ?   ?    48.509   12.607 0.000000 12.60675 
1 1 1  -18  -35   20 o   19.127   9.7435 -64.3186   23.849   0.0000   0.0000 -64.3186   23.849  ?   ?    19.127   9.7435 0.000000 9.743461 
1 1 1  -18  -35   21 o   26.697   13.202 -12.1980   29.756   0.0000   0.0000 -12.1980   29.756  ?   ?    26.697   13.202 0.000000 13.20186 
1 1 1  -18  -34    1 o  103.132   7.5603  125.001   17.750   0.0000   0.0000  125.001   17.750  ?   ?   103.132   7.5603 0.000000 7.560277 
1 1 1  -18  -34    2 o   67.442   10.152   55.154   15.210   0.0000   0.0000   55.154   15.210  ?   ?    67.442   10.152 0.000000 10.15204 
1 1 1  -18  -34    3 o   44.011   12.660   24.205   13.456   0.0000   0.0000   24.205   13.456  ?   ?    44.011   12.660 0.000000 12.65996 
1 1 1  -18  -34    4 o  106.042   9.4929  134.635   22.833   0.0000   0.0000  134.635   22.833  ?   ?   106.042   9.4929 0.000000 9.492909 
1 1 1  -18  -34    5 o  132.755   7.6675  207.955   23.236   0.0000   0.0000  207.955   23.236  ?   ?   132.755   7.6675 0.000000 7.667504 
1 1 1  -18  -34    6 o   35.238   11.998   14.476   11.598   0.0000   0.0000   14.476   11.598  ?   ?    35.238   11.998 0.000000 11.99773 
1 1 1  -18  -34    8 o   91.000   8.7832   99.929   18.095   0.0000   0.0000   99.929   18.095  ?   ?    91.000   8.7832 0.000000 8.783185 
1 1 1  -18  -34    9 o   22.599   10.095  -3.0844   10.673   0.0000   0.0000  -3.0844   10.673  ?   ?    22.599   10.095 0.000000 10.09453 
1 1 1  -18  -34   10 o   66.240   9.5299   54.433   14.055   0.0000   0.0000   54.433   14.055  ?   ?    66.240   9.5299 0.000000 9.529942 
1 1 1  -18  -34   11 o   40.523   17.511   11.700   29.771   0.0000   0.0000   11.700   29.771  ?   ?    40.523   17.511 0.000000 17.51109 
1 1 1  -18  -34   12 o   39.497   11.722   20.708   11.379   0.0000   0.0000   20.708   11.379  ?   ?    39.497   11.722 0.000000 11.72169 
1 1 1  -18  -34   13 o   52.466   11.400   36.779   13.318   0.0000   0.0000   36.779   13.318  ?   ?    52.466   11.400 0.000000 11.39951 
1 1 1  -18  -34   14 o   55.569   10.371   40.628   12.726   0.0000   0.0000   40.628   12.726  ?   ?    55.569   10.371 0.000000 10.37099 
1 1 1  -18  -34   15 o   82.616   11.114   91.631   20.515   0.0000   0.0000   91.631   20.515  ?   ?    82.616   11.114 0.000000 11.11361 
1 1 1  -18  -34   16 o   18.965   8.8383  -6.1551   9.3902   0.0000   0.0000  -6.1551   9.3902  ?   ?    18.965   8.8383 0.000000 8.838289 
1 1 1  -18  -34   17 o   20.914   9.5605  -3.3943   10.248   0.0000   0.0000  -3.3943   10.248  ?   ?    20.914   9.5605 0.000000 9.560467 
1 1 1  -18  -34   18 o   57.642   11.883   48.673   15.181   0.0000   0.0000   48.673   15.181  ?   ?    57.642   11.883 0.000000 11.88347 
1 1 1  -18  -34   19 o   21.929   11.016 -46.8847   24.504   0.0000   0.0000 -46.8847   24.504  ?   ?    21.929   11.016 0.000000 11.01635 
1 1 1  -18  -34   20 o   33.178   12.305   17.467   12.446   0.0000   0.0000   17.467   12.446  ?   ?    33.178   12.305 0.000000 12.30494 
1 1 1  -18  -34   21 o   52.165   20.656   92.012   36.668   0.0000   0.0000   92.012   36.668  ?   ?    52.165   20.656 0.000000 20.65617 
1 1 1  -18  -34   22 o   31.974   15.247   17.297   31.017   0.0000   0.0000   17.297   31.017  ?   ?    31.974   15.247 0.000000 15.24660 
1 1 1  -18  -33    1 o  115.025   7.3961  154.788   19.399   0.0000   0.0000  154.788   19.399  ?   ?   115.025   7.3961 0.000000 7.396120 
1 1 1  -18  -33    2 o  238.922   8.3805  669.776   45.830   0.0000   0.0000  669.776   45.830  ?   ?   238.922   8.3805 0.000000 8.380527 
1 1 1  -18  -33    3 o   73.812   12.623   67.312   20.592   0.0000   0.0000   67.312   20.592  ?   ?    73.812   12.623 0.000000 12.62268 
1 1 1  -18  -33    4 o  119.765   8.0294  168.814   21.918   0.0000   0.0000  168.814   21.918  ?   ?   119.765   8.0294 0.000000 8.029425 
1 1 1  -18  -33    5 o   80.108   10.661   77.769   19.092   0.0000   0.0000   77.769   19.092  ?   ?    80.108   10.661 0.000000 10.66083 
1 1 1  -18  -33    7 o   61.398   10.117   46.129   13.745   0.0000   0.0000   46.129   13.745  ?   ?    61.398   10.117 0.000000 10.11712 
1 1 1  -18  -33    8 o   68.608   10.231   57.636   15.600   0.0000   0.0000   57.636   15.600  ?   ?    68.608   10.231 0.000000 10.23059 
1 1 1  -18  -33    9 o   52.736   10.287   34.600   11.990   0.0000   0.0000   34.600   11.990  ?   ?    52.736   10.287 0.000000 10.28695 
1 1 1  -18  -33   10 o   18.676   8.9254 -13.4222   10.754   0.0000   0.0000 -13.4222   10.754  ?   ?    18.676   8.9254 0.000000 8.925365 
1 1 1  -18  -33   11 o  119.442   7.9766  170.951   21.716   0.0000   0.0000  170.951   21.716  ?   ?   119.442   7.9766 0.000000 7.976593 
1 1 1  -18  -33   12 o   90.361   19.282  121.354   38.724   0.0000   0.0000  121.354   38.724  ?   ?    90.361   19.282 0.000000 19.28190 
1 1 1  -18  -33   13 o   32.159   12.144   11.225   12.235   0.0000   0.0000   11.225   12.235  ?   ?    32.159   12.144 0.000000 12.14398 
1 1 1  -18  -33   14 o   68.521   9.5054   59.276   14.530   0.0000   0.0000   59.276   14.530  ?   ?    68.521   9.5054 0.000000 9.505439 
1 1 1  -18  -33   15 o   51.510   11.814   36.023   13.653   0.0000   0.0000   36.023   13.653  ?   ?    51.510   11.814 0.000000 11.81448 
1 1 1  -18  -33   16 o   61.824   11.170   51.400   15.249   0.0000   0.0000   51.400   15.249  ?   ?    61.824   11.170 0.000000 11.17049 
1 1 1  -18  -33   18 o   46.152   12.640   31.615   13.764   0.0000   0.0000   31.615   13.764  ?   ?    46.152   12.640 0.000000 12.63995 
1 1 1  -18  -33   19 f   68.972   10.413   65.456   15.953   0.0000   0.0000   65.456   15.953  ?   ?    68.972   10.413 0.000000 10.41330 
1 1 1  -18  -33   20 o   34.675   16.123   13.125   30.971   0.0000   0.0000   13.125   30.971  ?   ?    34.675   16.123 0.000000 16.12276 
1 1 1  -18  -33   21 o   25.689   11.056   5.5473   11.773   0.0000   0.0000   5.5473   11.773  ?   ?    25.689   11.056 0.000000 11.05558 
1 1 1  -18  -33   22 f   35.151   16.298   25.776   31.302   0.0000   0.0000   25.776   31.302  ?   ?    35.151   16.298 0.000000 16.29772 
1 1 1  -18  -33   23 o   41.491   18.253   57.154   33.606   0.0000   0.0000   57.154   33.606  ?   ?    41.491   18.253 0.000000 18.25262 
1 1 1  -18  -32    1 o  140.108   12.556  235.946   39.900   0.0000   0.0000  235.946   39.900  ?   ?   140.108   12.556 0.000000 12.55569 
1 1 1  -18  -32    2 o   71.509   8.3404   60.485   13.416   0.0000   0.0000   60.485   13.416  ?   ?    71.509   8.3404 0.000000 8.340383 
1 1 1  -18  -32    3 o   18.763   8.6032  -5.7077   8.3826   0.0000   0.0000  -5.7077   8.3826  ?   ?    18.763   8.6032 0.000000 8.603241 
1 1 1  -18  -32    4 o  114.335   7.8421  153.299   20.430   0.0000   0.0000  153.299   20.430  ?   ?   114.335   7.8421 0.000000 7.842145 
1 1 1  -18  -32    6 o   38.688   13.176   17.185   13.988   0.0000   0.0000   17.185   13.988  ?   ?    38.688   13.176 0.000000 13.17590 
1 1 1  -18  -32    7 o   63.500   13.441   50.776   18.956   0.0000   0.0000   50.776   18.956  ?   ?    63.500   13.441 0.000000 13.44115 
1 1 1  -18  -32    8 o  101.153   8.3362  121.156   19.159   0.0000   0.0000  121.156   19.159  ?   ?   101.153   8.3362 0.000000 8.336202 
1 1 1  -18  -32    9 o   39.971   11.887   19.799   11.692   0.0000   0.0000   19.799   11.692  ?   ?    39.971   11.887 0.000000 11.88666 
1 1 1  -18  -32   10 o   75.380   9.5849   68.869   16.189   0.0000   0.0000   68.869   16.189  ?   ?    75.380   9.5849 0.000000 9.584940 
1 1 1  -18  -32   11 o  125.276   8.1455  186.855   23.266   0.0000   0.0000  186.855   23.266  ?   ?   125.276   8.1455 0.000000 8.145493 
1 1 1  -18  -32   12 o  107.680   8.1593  138.865   19.991   0.0000   0.0000  138.865   19.991  ?   ?   107.680   8.1593 0.000000 8.159331 
1 1 1  -18  -32   13 o   68.007   20.622   71.400   34.937   0.0000   0.0000   71.400   34.937  ?   ?    68.007   20.622 0.000000 20.62169 
1 1 1  -18  -32   14 o   90.595   8.8340  100.609   18.114   0.0000   0.0000  100.609   18.114  ?   ?    90.595   8.8340 0.000000 8.833955 
1 1 1  -18  -32   15 o   34.730   12.152   14.992   11.929   0.0000   0.0000   14.992   11.929  ?   ?    34.730   12.152 0.000000 12.15243 
1 1 1  -18  -32   16 o   25.799   10.941   2.9189   11.230   0.0000   0.0000   2.9189   11.230  ?   ?    25.799   10.941 0.000000 10.94114 
1 1 1  -18  -32   17 o   44.223   11.947   27.082   12.396   0.0000   0.0000   27.082   12.396  ?   ?    44.223   11.947 0.000000 11.94695 
1 1 1  -18  -32   18 o   30.597   12.287   9.8260   13.156   0.0000   0.0000   9.8260   13.156  ?   ?    30.597   12.287 0.000000 12.28696 
1 1 1  -18  -32   19 o   38.698   12.741   21.951   13.092   0.0000   0.0000   21.951   13.092  ?   ?    38.698   12.741 0.000000 12.74090 
1 1 1  -18  -32   20 o   24.573   10.673   2.6026   11.174   0.0000   0.0000   2.6026   11.174  ?   ?    24.573   10.673 0.000000 10.67290 
1 1 1  -18  -32   21 o   33.354   15.575   7.5157   29.397   0.0000   0.0000   7.5157   29.397  ?   ?    33.354   15.575 0.000000 15.57493 
1 1 1  -18  -32   22 o   28.026   11.087   10.079   10.555   0.0000   0.0000   10.079   10.555  ?   ?    28.026   11.087 0.000000 11.08715 
1 1 1  -18  -32   23 o   25.382   12.558 -23.8933   27.067   0.0000   0.0000 -23.8933   27.067  ?   ?    25.382   12.558 0.000000 12.55849 
1 1 1  -18  -32   24 o   31.365   14.953   11.286   29.798   0.0000   0.0000   11.286   29.798  ?   ?    31.365   14.953 0.000000 14.95297 
1 1 1  -18  -31    1 o  133.011   12.466  211.670   37.569   0.0000   0.0000  211.670   37.569  ?   ?   133.011   12.466 0.000000 12.46602 
1 1 1  -18  -31    2 o  140.949   12.396  237.648   39.646   0.0000   0.0000  237.648   39.646  ?   ?   140.949   12.396 0.000000 12.39598 
1 1 1  -18  -31    3 o   48.566   10.374   28.759   11.199   0.0000   0.0000   28.759   11.199  ?   ?    48.566   10.374 0.000000 10.37419 
1 1 1  -18  -31    5 o   23.353   10.200  -1.7049   10.328   0.0000   0.0000  -1.7049   10.328  ?   ?    23.353   10.200 0.000000 10.20028 
1 1 1  -18  -31    6 o  131.810   7.9459  203.524   23.899   0.0000   0.0000  203.524   23.899  ?   ?   131.810   7.9459 0.000000 7.945939 
1 1 1  -18  -31    7 o   36.996   13.986   12.944   16.237   0.0000   0.0000   12.944   16.237  ?   ?    36.996   13.986 0.000000 13.98563 
1 1 1  -18  -31    8 o   67.393   13.164   56.661   19.608   0.0000   0.0000   56.661   19.608  ?   ?    67.393   13.164 0.000000 13.16391 
1 1 1  -18  -31    9 o   19.447   9.0708  -8.8423   9.9268   0.0000   0.0000  -8.8423   9.9268  ?   ?    19.447   9.0708 0.000000 9.070804 
1 1 1  -18  -31   10 o   73.317   9.4902   64.712   15.577   0.0000   0.0000   64.712   15.577  ?   ?    73.317   9.4902 0.000000 9.490205 
1 1 1  -18  -31   11 o   49.184   12.199   30.614   13.687   0.0000   0.0000   30.614   13.687  ?   ?    49.184   12.199 0.000000 12.19854 
1 1 1  -18  -31   12 o   23.522   10.517  -3.7830   11.618   0.0000   0.0000  -3.7830   11.618  ?   ?    23.522   10.517 0.000000 10.51750 
1 1 1  -18  -31   13 o   98.570   8.5593  116.646   19.150   0.0000   0.0000  116.646   19.150  ?   ?    98.570   8.5593 0.000000 8.559328 
1 1 1  -18  -31   14 o   50.816   19.536   33.626   32.023   0.0000   0.0000   33.626   32.023  ?   ?    50.816   19.536 0.000000 19.53583 
1 1 1  -18  -31   15 o   70.135   10.078   61.549   15.738   0.0000   0.0000   61.549   15.738  ?   ?    70.135   10.078 0.000000 10.07751 
1 1 1  -18  -31   16 o   76.827   9.0200   73.154   15.584   0.0000   0.0000   73.154   15.584  ?   ?    76.827   9.0200 0.000000 9.019985 
1 1 1  -18  -31   17 o   66.747   9.2641   56.105   13.794   0.0000   0.0000   56.105   13.794  ?   ?    66.747   9.2641 0.000000 9.264079 
1 1 1  -18  -31   18 o   45.844   11.599   28.680   12.197   0.0000   0.0000   28.680   12.197  ?   ?    45.844   11.599 0.000000 11.59867 
1 1 1  -18  -31   19 o   51.358   12.015   36.837   13.892   0.0000   0.0000   36.837   13.892  ?   ?    51.358   12.015 0.000000 12.01452 
1 1 1  -18  -31   20 o   75.175   9.1443   73.299   15.435   0.0000   0.0000   73.299   15.435  ?   ?    75.175   9.1443 0.000000 9.144300 
1 1 1  -18  -31   21 o   46.848   12.781   33.124   14.104   0.0000   0.0000   33.124   14.104  ?   ?    46.848   12.781 0.000000 12.78080 
1 1 1  -18  -31   22 o   40.645   12.776   25.935   13.268   0.0000   0.0000   25.935   13.268  ?   ?    40.645   12.776 0.000000 12.77580 
1 1 1  -18  -31   23 o   29.738   11.943   11.792   12.430   0.0000   0.0000   11.792   12.430  ?   ?    29.738   11.943 0.000000 11.94280 
1 1 1  -18  -31   24 o   37.700   17.133   34.064   32.304   0.0000   0.0000   34.064   32.304  ?   ?    37.700   17.133 0.000000 17.13298 
1 1 1  -18  -31   25 o   27.325   13.414 -12.4026   28.895   0.0000   0.0000 -12.4026   28.895  ?   ?    27.325   13.414 0.000000 13.41424 
1 1 1  -18  -30    1 o  181.272   7.6208  381.815   31.598   0.0000   0.0000  381.815   31.598  ?   ?   181.272   7.6208 0.000000 7.620824 
1 1 1  -18  -30    2 o   90.656   13.754   99.924   27.688   0.0000   0.0000   99.924   27.688  ?   ?    90.656   13.754 0.000000 13.75391 
1 1 1  -18  -30    4 o  188.771   7.8651  414.950   33.961   0.0000   0.0000  414.950   33.961  ?   ?   188.771   7.8651 0.000000 7.865068 
1 1 1  -18  -30    5 o  115.193   7.3953  154.709   19.426   0.0000   0.0000  154.709   19.426  ?   ?   115.193   7.3953 0.000000 7.395268 
1 1 1  -18  -30    6 o  160.108   7.9130  299.218   28.954   0.0000   0.0000  299.218   28.954  ?   ?   160.108   7.9130 0.000000 7.913010 
1 1 1  -18  -30    7 o   28.373   11.736   3.2069   12.440   0.0000   0.0000   3.2069   12.440  ?   ?    28.373   11.736 0.000000 11.73641 
1 1 1  -18  -30    8 o   63.737   13.442   50.626   19.021   0.0000   0.0000   50.626   19.021  ?   ?    63.737   13.442 0.000000 13.44188 
1 1 1  -18  -30    9 o   99.801   10.705  119.464   24.110   0.0000   0.0000  119.464   24.110  ?   ?    99.801   10.705 0.000000 10.70508 
1 1 1  -18  -30   10 o  122.932   7.6948  177.285   21.576   0.0000   0.0000  177.285   21.576  ?   ?   122.932   7.6948 0.000000 7.694772 
1 1 1  -18  -30   11 o   75.208   9.6486   67.978   16.252   0.0000   0.0000   67.978   16.252  ?   ?    75.208   9.6486 0.000000 9.648556 
1 1 1  -18  -30   12 o   49.609   11.193   30.714   12.426   0.0000   0.0000   30.714   12.426  ?   ?    49.609   11.193 0.000000 11.19306 
1 1 1  -18  -30   13 o   51.931   11.039   33.710   12.736   0.0000   0.0000   33.710   12.736  ?   ?    51.931   11.039 0.000000 11.03852 
1 1 1  -18  -30   14 o   58.102   10.840   42.161   13.908   0.0000   0.0000   42.161   13.908  ?   ?    58.102   10.840 0.000000 10.84004 
1 1 1  -18  -30   15 o   93.037   18.850  122.768   38.823   0.0000   0.0000  122.768   38.823  ?   ?    93.037   18.850 0.000000 18.84953 
1 1 1  -18  -30   16 o  100.156   18.265  143.832   40.393   0.0000   0.0000  143.832   40.393  ?   ?   100.156   18.265 0.000000 18.26530 
1 1 1  -18  -30   17 o   58.295   10.211   43.227   13.148   0.0000   0.0000   43.227   13.148  ?   ?    58.295   10.211 0.000000 10.21069 
1 1 1  -18  -30   18 o   42.476   12.218   24.370   12.534   0.0000   0.0000   24.370   12.534  ?   ?    42.476   12.218 0.000000 12.21820 
1 1 1  -18  -30   19 o   21.037   9.6831  -5.6547   10.761   0.0000   0.0000  -5.6547   10.761  ?   ?    21.037   9.6831 0.000000 9.683148 
1 1 1  -18  -30   20 o   82.204   10.854   89.665   19.955   0.0000   0.0000   89.665   19.955  ?   ?    82.204   10.854 0.000000 10.85402 
1 1 1  -18  -30   21 o   53.472   12.019   40.502   14.373   0.0000   0.0000   40.502   14.373  ?   ?    53.472   12.019 0.000000 12.01890 
1 1 1  -18  -30   22 o   30.543   11.929   11.499   12.083   0.0000   0.0000   11.499   12.083  ?   ?    30.543   11.929 0.000000 11.92900 
1 1 1  -18  -30   23 o   32.708   12.033   15.340   11.860   0.0000   0.0000   15.340   11.860  ?   ?    32.708   12.033 0.000000 12.03313 
1 1 1  -18  -30   24 o   38.172   12.726   23.586   13.050   0.0000   0.0000   23.586   13.050  ?   ?    38.172   12.726 0.000000 12.72591 
1 1 1  -18  -30   25 o   34.123   15.945   18.188   30.902   0.0000   0.0000   18.188   30.902  ?   ?    34.123   15.945 0.000000 15.94535 
1 1 1  -18  -29    1 o  134.808   7.2420  210.891   22.299   0.0000   0.0000  210.891   22.299  ?   ?   134.808   7.2420 0.000000 7.242044 
1 1 1  -18  -29    3 o   75.673   14.729   70.525   24.632   0.0000   0.0000   70.525   24.632  ?   ?    75.673   14.729 0.000000 14.72943 
1 1 1  -18  -29    4 o   96.486   13.355  112.480   28.748   0.0000   0.0000  112.480   28.748  ?   ?    96.486   13.355 0.000000 13.35489 
1 1 1  -18  -29    5 o  139.552   7.3523  226.431   23.438   0.0000   0.0000  226.431   23.438  ?   ?   139.552   7.3523 0.000000 7.352304 
1 1 1  -18  -29    6 o   10.907   5.5308 -25.6738   7.0735   0.0000   0.0000 -25.6738   7.0735  ?   ?    10.907   5.5308 0.000000 5.530816 
1 1 1  -18  -29    7 o   17.003   8.1952 -14.4101   9.5130   0.0000   0.0000 -14.4101   9.5130  ?   ?    17.003   8.1952 0.000000 8.195208 
1 1 1  -18  -29    8 o   75.298   8.8711   67.136   15.019   0.0000   0.0000   67.136   15.019  ?   ?    75.298   8.8711 0.000000 8.871126 
1 1 1  -18  -29    9 o   87.898   10.378   92.289   20.510   0.0000   0.0000   92.289   20.510  ?   ?    87.898   10.378 0.000000 10.37832 
1 1 1  -18  -29   10 o  248.800   11.407  738.078   64.890   0.0000   0.0000  738.078   64.890  ?   ?   248.800   11.407 0.000000 11.40731 
1 1 1  -18  -29   11 o  128.307   8.1031  193.338   23.713   0.0000   0.0000  193.338   23.713  ?   ?   128.307   8.1031 0.000000 8.103117 
1 1 1  -18  -29   12 o   28.606   12.192   1.0895   14.065   0.0000   0.0000   1.0895   14.065  ?   ?    28.606   12.192 0.000000 12.19231 
1 1 1  -18  -29   13 o   89.423   9.3394   95.660   18.864   0.0000   0.0000   95.660   18.864  ?   ?    89.423   9.3394 0.000000 9.339394 
1 1 1  -18  -29   14 o   43.522   12.654   23.812   13.378   0.0000   0.0000   23.812   13.378  ?   ?    43.522   12.654 0.000000 12.65449 
1 1 1  -18  -29   15 o   38.704   11.774   18.627   11.376   0.0000   0.0000   18.627   11.376  ?   ?    38.704   11.774 0.000000 11.77382 
1 1 1  -18  -29   16 o   60.549   20.368   53.371   33.420   0.0000   0.0000   53.371   33.420  ?   ?    60.549   20.368 0.000000 20.36772 
1 1 1  -18  -29   17 o   61.208   20.266   57.122   33.110   0.0000   0.0000   57.122   33.110  ?   ?    61.208   20.266 0.000000 20.26638 
1 1 1  -18  -29   18 o   66.236   10.145   55.377   14.915   0.0000   0.0000   55.377   14.915  ?   ?    66.236   10.145 0.000000 10.14498 
1 1 1  -18  -29   19 o   37.367   12.294   18.253   12.191   0.0000   0.0000   18.253   12.191  ?   ?    37.367   12.294 0.000000 12.29419 
1 1 1  -18  -29   20 o   29.405   11.761   8.0826   12.004   0.0000   0.0000   8.0826   12.004  ?   ?    29.405   11.761 0.000000 11.76130 
1 1 1  -18  -29   21 o   81.819   9.9495   86.879   18.279   0.0000   0.0000   86.879   18.279  ?   ?    81.819   9.9495 0.000000 9.949499 
1 1 1  -18  -29   22 o   77.265   9.0306   76.930   15.694   0.0000   0.0000   76.930   15.694  ?   ?    77.265   9.0306 0.000000 9.030639 
1 1 1  -18  -29   23 o   17.078   8.2823 -13.6599   10.097   0.0000   0.0000 -13.6599   10.097  ?   ?    17.078   8.2823 0.000000 8.282260 
1 1 1  -18  -29   24 o   32.315   12.217   14.702   12.391   0.0000   0.0000   14.702   12.391  ?   ?    32.315   12.217 0.000000 12.21714 
1 1 1  -18  -29   26 o   27.974   13.647 -12.2529   28.536   0.0000   0.0000 -12.2529   28.536  ?   ?    27.974   13.647 0.000000 13.64684 
1 1 1  -18  -29   27 o   43.303   18.823   60.169   34.811   0.0000   0.0000   60.169   34.811  ?   ?    43.303   18.823 0.000000 18.82272 
1 1 1  -18  -28    2 o   35.598   10.172   15.139   8.7151   0.0000   0.0000   15.139   8.7151  ?   ?    35.598   10.172 0.000000 10.17220 
1 1 1  -18  -28    3 o  202.634   7.8824  476.476   36.546   0.0000   0.0000  476.476   36.546  ?   ?   202.634   7.8824 0.000000 7.882430 
1 1 1  -18  -28    4 o   89.526   13.647   96.935   27.123   0.0000   0.0000   96.935   27.123  ?   ?    89.526   13.647 0.000000 13.64669 
1 1 1  -18  -28    5 o  194.978   12.418  450.381   55.217   0.0000   0.0000  450.381   55.217  ?   ?   194.978   12.418 0.000000 12.41802 
1 1 1  -18  -28    6 o   58.715   9.3438   41.153   12.156   0.0000   0.0000   41.153   12.156  ?   ?    58.715   9.3438 0.000000 9.343799 
1 1 1  -18  -28    7 o  199.433   7.9761  462.780   36.392   0.0000   0.0000  462.780   36.392  ?   ?   199.433   7.9761 0.000000 7.976106 
1 1 1  -18  -28    8 o  100.575   8.2197  118.442   18.786   0.0000   0.0000  118.442   18.786  ?   ?   100.575   8.2197 0.000000 8.219703 
1 1 1  -18  -28    9 o  129.281   7.5649  194.839   22.322   0.0000   0.0000  194.839   22.322  ?   ?   129.281   7.5649 0.000000 7.564859 
1 1 1  -18  -28   10 o  172.935   10.130  352.931   39.986   0.0000   0.0000  352.931   39.986  ?   ?   172.935   10.130 0.000000 10.13047 
1 1 1  -18  -28   11 o  125.423   10.150  186.583   28.935   0.0000   0.0000  186.583   28.935  ?   ?   125.423   10.150 0.000000 10.15017 
1 1 1  -18  -28   12 o  189.179   8.0336  418.948   34.761   0.0000   0.0000  418.948   34.761  ?   ?   189.179   8.0336 0.000000 8.033591 
1 1 1  -18  -28   13 o   45.303   18.710   13.223   31.550   0.0000   0.0000   13.223   31.550  ?   ?    45.303   18.710 0.000000 18.71030 
1 1 1  -18  -28   14 o  109.166   8.6873  141.218   21.561   0.0000   0.0000  141.218   21.561  ?   ?   109.166   8.6873 0.000000 8.687320 
1 1 1  -18  -28   15 o  106.963   8.3746  135.738   20.372   0.0000   0.0000  135.738   20.372  ?   ?   106.963   8.3746 0.000000 8.374615 
1 1 1  -18  -28   16 o   81.741   8.6787   80.166   16.014   0.0000   0.0000   80.166   16.014  ?   ?    81.741   8.6787 0.000000 8.678715 
1 1 1  -18  -28   17 o   67.889   20.491   67.998   34.553   0.0000   0.0000   67.998   34.553  ?   ?    67.889   20.491 0.000000 20.49132 
1 1 1  -18  -28   18 o   67.872   20.447   70.647   34.428   0.0000   0.0000   70.647   34.428  ?   ?    67.872   20.447 0.000000 20.44728 
1 1 1  -18  -28   19 o   49.345   11.821   32.065   13.196   0.0000   0.0000   32.065   13.196  ?   ?    49.345   11.821 0.000000 11.82094 
1 1 1  -18  -28   20 o   35.490   11.604   16.203   10.867   0.0000   0.0000   16.203   10.867  ?   ?    35.490   11.604 0.000000 11.60370 
1 1 1  -18  -28   21 o   45.360   12.825   28.727   13.927   0.0000   0.0000   28.727   13.927  ?   ?    45.360   12.825 0.000000 12.82506 
1 1 1  -18  -28   22 o   62.491   12.075   53.767   16.673   0.0000   0.0000   53.767   16.673  ?   ?    62.491   12.075 0.000000 12.07548 
1 1 1  -18  -28   23 o   48.619   11.498   33.065   12.613   0.0000   0.0000   33.065   12.613  ?   ?    48.619   11.498 0.000000 11.49806 
1 1 1  -18  -28   24 o   51.935   19.968   59.982   33.460   0.0000   0.0000   59.982   33.460  ?   ?    51.935   19.968 0.000000 19.96832 
1 1 1  -18  -28   25 o   50.765   12.131   38.614   13.924   0.0000   0.0000   38.614   13.924  ?   ?    50.765   12.131 0.000000 12.13088 
1 1 1  -18  -28   26 o   50.313   12.183   39.009   13.900   0.0000   0.0000   39.009   13.900  ?   ?    50.313   12.183 0.000000 12.18270 
1 1 1  -18  -28   27 o   31.050   14.870   2.0679   30.182   0.0000   0.0000   2.0679   30.182  ?   ?    31.050   14.870 0.000000 14.86956 
1 1 1  -18  -28   28 o   24.079   12.030 -33.1680   27.357   0.0000   0.0000 -33.1680   27.357  ?   ?    24.079   12.030 0.000000 12.02950 
1 1 1  -18  -27    1 o   63.670   7.7006   47.514   11.012   0.0000   0.0000   47.514   11.012  ?   ?    63.670   7.7006 0.000000 7.700603 
1 1 1  -18  -27    2 o  192.104   7.6361  427.246   33.561   0.0000   0.0000  427.246   33.561  ?   ?   192.104   7.6361 0.000000 7.636109 
1 1 1  -18  -27    3 o   68.887   7.8664   55.602   12.200   0.0000   0.0000   55.602   12.200  ?   ?    68.887   7.8664 0.000000 7.866416 
1 1 1  -18  -27    4 o   83.593   7.7650   81.558   14.710   0.0000   0.0000   81.558   14.710  ?   ?    83.593   7.7650 0.000000 7.764979 
1 1 1  -18  -27    5 o  220.639   8.0454  564.932   40.626   0.0000   0.0000  564.932   40.626  ?   ?   220.639   8.0454 0.000000 8.045422 
1 1 1  -18  -27    6 o   85.411   12.951   87.908   24.563   0.0000   0.0000   87.908   24.563  ?   ?    85.411   12.951 0.000000 12.95086 
1 1 1  -18  -27    7 o  125.251   7.2338  182.209   20.682   0.0000   0.0000  182.209   20.682  ?   ?   125.251   7.2338 0.000000 7.233809 
1 1 1  -18  -27    8 o   55.306   9.9615   36.793   12.165   0.0000   0.0000   36.793   12.165  ?   ?    55.306   9.9615 0.000000 9.961502 
1 1 1  -18  -27    9 o  139.376   7.4785  225.939   23.807   0.0000   0.0000  225.939   23.807  ?   ?   139.376   7.4785 0.000000 7.478453 
1 1 1  -18  -27   10 o  193.126   8.0866  434.603   35.723   0.0000   0.0000  434.603   35.723  ?   ?   193.126   8.0866 0.000000 8.086646 
1 1 1  -18  -27   11 o  120.424   10.210  171.583   27.920   0.0000   0.0000  171.583   27.920  ?   ?   120.424   10.210 0.000000 10.20959 
1 1 1  -18  -27   12 o  201.122   10.466  478.362   48.088   0.0000   0.0000  478.362   48.088  ?   ?   201.122   10.466 0.000000 10.46576 
1 1 1  -18  -27   13 o   27.356   11.545   1.5470   12.403   0.0000   0.0000   1.5470   12.403  ?   ?    27.356   11.545 0.000000 11.54500 
1 1 1  -18  -27   14 o   53.400   11.992   35.398   14.320   0.0000   0.0000   35.398   14.320  ?   ?    53.400   11.992 0.000000 11.99207 
1 1 1  -18  -27   15 o   88.615   9.6034   93.955   19.198   0.0000   0.0000   93.955   19.198  ?   ?    88.615   9.6034 0.000000 9.603433 
1 1 1  -18  -27   16 o   59.648   11.654   44.302   15.364   0.0000   0.0000   44.302   15.364  ?   ?    59.648   11.654 0.000000 11.65365 
1 1 1  -18  -27   17 o   55.171   11.666   38.347   14.293   0.0000   0.0000   38.347   14.293  ?   ?    55.171   11.666 0.000000 11.66622 
1 1 1  -18  -27   18 o   46.742   18.874   22.499   31.230   0.0000   0.0000   22.499   31.230  ?   ?    46.742   18.874 0.000000 18.87420 
1 1 1  -18  -27   19 o  109.839   17.150  167.288   41.772   0.0000   0.0000  167.288   41.772  ?   ?   109.839   17.150 0.000000 17.14954 
1 1 1  -18  -27   20 f   61.078   10.694   47.621   14.429   0.0000   0.0000   47.621   14.429  ?   ?    61.078   10.694 0.000000 10.69428 
1 1 1  -18  -27   21 o   26.324   10.878   4.3316   10.672   0.0000   0.0000   4.3316   10.672  ?   ?    26.324   10.878 0.000000 10.87784 
1 1 1  -18  -27   22 o   40.259   12.727   22.294   13.150   0.0000   0.0000   22.294   13.150  ?   ?    40.259   12.727 0.000000 12.72740 
1 1 1  -18  -27   24 o   47.284   12.232   32.125   13.359   0.0000   0.0000   32.125   13.359  ?   ?    47.284   12.232 0.000000 12.23237 
1 1 1  -18  -27   25 o   23.917   10.488   1.4635   11.014   0.0000   0.0000   1.4635   11.014  ?   ?    23.917   10.488 0.000000 10.48775 
1 1 1  -18  -27   26 o   54.721   11.838   44.187   14.417   0.0000   0.0000   44.187   14.417  ?   ?    54.721   11.838 0.000000 11.83758 
1 1 1  -18  -27   27 o   44.797   11.886   30.818   12.407   0.0000   0.0000   30.818   12.407  ?   ?    44.797   11.886 0.000000 11.88638 
1 1 1  -18  -27   28 o   44.509   19.030   56.906   34.460   0.0000   0.0000   56.906   34.460  ?   ?    44.509   19.030 0.000000 19.03027 
1 1 1  -18  -26    1 o  208.514   7.6302  502.466   36.411   0.0000   0.0000  502.466   36.411  ?   ?   208.514   7.6302 0.000000 7.630165 
1 1 1  -18  -26    2 o   96.490   7.0046  107.932   15.389   0.0000   0.0000  107.932   15.389  ?   ?    96.490   7.0046 0.000000 7.004599 
1 1 1  -18  -26    3 o   37.406   10.135   16.797   8.9053   0.0000   0.0000   16.797   8.9053  ?   ?    37.406   10.135 0.000000 10.13524 
1 1 1  -18  -26    4 o  169.151   7.3850  331.113   28.568   0.0000   0.0000  331.113   28.568  ?   ?   169.151   7.3850 0.000000 7.384967 
1 1 1  -18  -26    5 o   64.038   8.1153   48.207   11.646   0.0000   0.0000   48.207   11.646  ?   ?    64.038   8.1153 0.000000 8.115273 
1 1 1  -18  -26    6 o  136.875   7.3471  217.221   22.969   0.0000   0.0000  217.221   22.969  ?   ?   136.875   7.3471 0.000000 7.347146 
1 1 1  -18  -26    7 o  157.248   12.102  292.137   43.289   0.0000   0.0000  292.137   43.289  ?   ?   157.248   12.102 0.000000 12.10167 
1 1 1  -18  -26    8 o  208.366   12.595  513.725   59.884   0.0000   0.0000  513.725   59.884  ?   ?   208.366   12.595 0.000000 12.59549 
1 1 1  -18  -26    9 o  105.240   7.4159  128.918   17.777   0.0000   0.0000  128.918   17.777  ?   ?   105.240   7.4159 0.000000 7.415878 
1 1 1  -18  -26   10 o  120.050   7.8551  167.965   21.499   0.0000   0.0000  167.965   21.499  ?   ?   120.050   7.8551 0.000000 7.855096 
1 1 1  -18  -26   11 o  141.104   7.5524  231.687   24.341   0.0000   0.0000  231.687   24.341  ?   ?   141.104   7.5524 0.000000 7.552389 
1 1 1  -18  -26   12 f   71.362   12.779   62.234   20.138   0.0000   0.0000   62.234   20.138  ?   ?    71.362   12.779 0.000000 12.77896 
1 1 1  -18  -26   13 o  113.985   9.6862  153.533   25.071   0.0000   0.0000  153.533   25.071  ?   ?   113.985   9.6862 0.000000 9.686186 
1 1 1  -18  -26   14 f   25.964   11.265  -1.1594   12.421   0.0000   0.0000  -1.1594   12.421  ?   ?    25.964   11.265 0.000000 11.26511 
1 1 1  -18  -26   15 o   94.896   8.6602  106.405   18.632   0.0000   0.0000  106.405   18.632  ?   ?    94.896   8.6602 0.000000 8.660192 
1 1 1  -18  -26   16 o  136.069   8.3108  218.143   25.800   0.0000   0.0000  218.143   25.800  ?   ?   136.069   8.3108 0.000000 8.310828 
1 1 1  -18  -26   17 o   53.257   12.293   35.730   14.704   0.0000   0.0000   35.730   14.704  ?   ?    53.257   12.293 0.000000 12.29290 
1 1 1  -18  -26   18 o   68.840   10.085   57.953   15.443   0.0000   0.0000   57.953   15.443  ?   ?    68.840   10.085 0.000000 10.08503 
1 1 1  -18  -26   19 o   78.234   19.909   88.715   35.791   0.0000   0.0000   88.715   35.791  ?   ?    78.234   19.909 0.000000 19.90947 
1 1 1  -18  -26   21 o  105.896   8.2788  136.239   19.938   0.0000   0.0000  136.239   19.938  ?   ?   105.896   8.2788 0.000000 8.278763 
1 1 1  -18  -26   22 o   81.002   20.118  106.428   37.188   0.0000   0.0000  106.428   37.188  ?   ?    81.002   20.118 0.000000 20.11794 
1 1 1  -18  -26   23 o   38.631   12.801   20.318   13.209   0.0000   0.0000   20.318   13.209  ?   ?    38.631   12.801 0.000000 12.80098 
1 1 1  -18  -26   24 o   38.377   12.841   20.623   13.286   0.0000   0.0000   20.623   13.286  ?   ?    38.377   12.841 0.000000 12.84119 
1 1 1  -18  -26   25 o   98.651   8.6915  124.427   19.455   0.0000   0.0000  124.427   19.455  ?   ?    98.651   8.6915 0.000000 8.691459 
1 1 1  -18  -26   26 o   76.107   9.7625   77.571   16.641   0.0000   0.0000   77.571   16.641  ?   ?    76.107   9.7625 0.000000 9.762538 
1 1 1  -18  -26   27 o   37.733   12.573   22.062   12.739   0.0000   0.0000   22.062   12.739  ?   ?    37.733   12.573 0.000000 12.57322 
1 1 1  -18  -26   28 o   43.984   11.620   29.336   11.889   0.0000   0.0000   29.336   11.889  ?   ?    43.984   11.620 0.000000 11.61950 
1 1 1  -18  -26   29 f   30.288   14.717  -4.2963   32.277   0.0000   0.0000  -4.2963   32.277  ?   ?    30.288   14.717 0.000000 14.71673 
1 1 1  -18  -26   30 o   30.342   14.591   6.6823   29.750   0.0000   0.0000   6.6823   29.750  ?   ?    30.342   14.591 0.000000 14.59114 
1 1 1  -18  -25    1 o   38.051   9.6119   17.400   8.3856   0.0000   0.0000   17.400   8.3856  ?   ?    38.051   9.6119 0.000000 9.611859 
1 1 1  -18  -25    2 o  197.080   7.5130  448.546   33.881   0.0000   0.0000  448.546   33.881  ?   ?   197.080   7.5130 0.000000 7.512959 
1 1 1  -18  -25    3 o  102.698   7.0955  122.163   16.602   0.0000   0.0000  122.163   16.602  ?   ?   102.698   7.0955 0.000000 7.095486 
1 1 1  -18  -25    4 o   67.001   7.7114   52.502   11.629   0.0000   0.0000   52.502   11.629  ?   ?    67.001   7.7114 0.000000 7.711382 
1 1 1  -18  -25    5 o   33.700   10.064   13.350   8.3679   0.0000   0.0000   13.350   8.3679  ?   ?    33.700   10.064 0.000000 10.06422 
1 1 1  -18  -25    6 o  111.298   7.0140  143.530   17.805   0.0000   0.0000  143.530   17.805  ?   ?   111.298   7.0140 0.000000 7.014009 
1 1 1  -18  -25    7 o  142.637   7.4357  235.801   24.230   0.0000   0.0000  235.801   24.230  ?   ?   142.637   7.4357 0.000000 7.435700 
1 1 1  -18  -25    9 o   50.039   15.925   29.684   20.559   0.0000   0.0000   29.684   20.559  ?   ?    50.039   15.925 0.000000 15.92537 
1 1 1  -18  -25   10 o   32.978   10.680   12.386   9.2168   0.0000   0.0000   12.386   9.2168  ?   ?    32.978   10.680 0.000000 10.67959 
1 1 1  -18  -25   11 o   80.904   8.0089   76.687   14.659   0.0000   0.0000   76.687   14.659  ?   ?    80.904   8.0089 0.000000 8.008904 
1 1 1  -18  -25   12 o   46.886   12.314   26.939   13.404   0.0000   0.0000   26.939   13.404  ?   ?    46.886   12.314 0.000000 12.31426 
1 1 1  -18  -25   13 o   54.618   14.465   37.096   18.396   0.0000   0.0000   37.096   18.396  ?   ?    54.618   14.465 0.000000 14.46507 
1 1 1  -18  -25   14 o  188.070   10.062  416.815   43.222   0.0000   0.0000  416.815   43.222  ?   ?   188.070   10.062 0.000000 10.06159 
1 1 1  -18  -25   15 o  107.251   8.5433  135.295   20.832   0.0000   0.0000  135.295   20.832  ?   ?   107.251   8.5433 0.000000 8.543313 
1 1 1  -18  -25   16 o  131.191   8.2947  202.128   24.818   0.0000   0.0000  202.128   24.818  ?   ?   131.191   8.2947 0.000000 8.294680 
1 1 1  -18  -25   17 o   88.932   8.5974   93.796   17.309   0.0000   0.0000   93.796   17.309  ?   ?    88.932   8.5974 0.000000 8.597386 
1 1 1  -18  -25   18 o   74.610   20.107   76.883   35.163   0.0000   0.0000   76.883   35.163  ?   ?    74.610   20.107 0.000000 20.10704 
1 1 1  -18  -25   19 o  118.879   8.1206  167.831   21.998   0.0000   0.0000  167.831   21.998  ?   ?   118.879   8.1206 0.000000 8.120647 
1 1 1  -18  -25   20 o   34.116   15.724 -12.5459   28.510   0.0000   0.0000 -12.5459   28.510  ?   ?    34.116   15.724 0.000000 15.72400 
1 1 1  -18  -25   21 o  135.393   15.797  248.135   48.112   0.0000   0.0000  248.135   48.112  ?   ?   135.393   15.797 0.000000 15.79734 
1 1 1  -18  -25   23 o   54.929   10.234   38.925   12.413   0.0000   0.0000   38.925   12.413  ?   ?    54.929   10.234 0.000000 10.23449 
1 1 1  -18  -25   24 o   54.164   12.294   40.355   14.914   0.0000   0.0000   40.355   14.914  ?   ?    54.164   12.294 0.000000 12.29352 
1 1 1  -18  -25   25 o   38.967   13.003   21.520   13.624   0.0000   0.0000   21.520   13.624  ?   ?    38.967   13.003 0.000000 13.00320 
1 1 1  -18  -25   26 o   76.714   9.6276   77.425   16.559   0.0000   0.0000   77.425   16.559  ?   ?    76.714   9.6276 0.000000 9.627646 
1 1 1  -18  -25   27 o   34.184   11.824   16.772   11.276   0.0000   0.0000   16.772   11.276  ?   ?    34.184   11.824 0.000000 11.82361 
1 1 1  -18  -25   28 o   30.624   10.692   13.050   9.2317   0.0000   0.0000   13.050   9.2317  ?   ?    30.624   10.692 0.000000 10.69215 
1 1 1  -18  -25   29 o   52.287   11.320   40.412   13.175   0.0000   0.0000   40.412   13.175  ?   ?    52.287   11.320 0.000000 11.32011 
1 1 1  -18  -25   30 o   38.559   17.300   37.159   31.726   0.0000   0.0000   37.159   31.726  ?   ?    38.559   17.300 0.000000 17.30017 
1 1 1  -18  -25   31 o   29.968   14.439   5.6684   29.465   0.0000   0.0000   5.6684   29.465  ?   ?    29.968   14.439 0.000000 14.43907 
1 1 1  -18  -24    1 o  371.958   14.245  1617.01  121.244   0.0000   0.0000  1617.01  121.244  ?   ?   371.958   14.245 0.000000 14.24522 
1 1 1  -18  -24    2 o  279.554   8.7064  903.069   55.728   0.0000   0.0000  903.069   55.728  ?   ?   279.554   8.7064 0.000000 8.706378 
1 1 1  -18  -24    3 o  118.236   7.0454  161.597   19.010   0.0000   0.0000  161.597   19.010  ?   ?   118.236   7.0454 0.000000 7.045439 
1 1 1  -18  -24    4 o  204.360   7.6814  482.373   35.922   0.0000   0.0000  482.373   35.922  ?   ?   204.360   7.6814 0.000000 7.681371 
1 1 1  -18  -24    5 f   21.857   8.8016   2.4942   6.7710   0.0000   0.0000   2.4942   6.7710  ?   ?    21.857   8.8016 0.000000 8.801584 
1 1 1  -18  -24    6 o  219.304   7.8297  556.184   39.300   0.0000   0.0000  556.184   39.300  ?   ?   219.304   7.8297 0.000000 7.829735 
1 1 1  -18  -24    7 o  144.465   7.1745  241.458   23.686   0.0000   0.0000  241.458   23.686  ?   ?   144.465   7.1745 0.000000 7.174543 
1 1 1  -18  -24    8 o  183.420   7.5402  389.466   31.638   0.0000   0.0000  389.466   31.638  ?   ?   183.420   7.5402 0.000000 7.540218 
1 1 1  -18  -24    9 o  186.639   12.183  410.173   51.840   0.0000   0.0000  410.173   51.840  ?   ?   186.639   12.183 0.000000 12.18274 
1 1 1  -18  -24   10 o  122.328   12.498  177.695   34.556   0.0000   0.0000  177.695   34.556  ?   ?   122.328   12.498 0.000000 12.49795 
1 1 1  -18  -24   11 o  155.521   9.2579  282.466   32.857   0.0000   0.0000  282.466   32.857  ?   ?   155.521   9.2579 0.000000 9.257923 
1 1 1  -18  -24   12 o  130.705   7.5373  198.582   22.488   0.0000   0.0000  198.582   22.488  ?   ?   130.705   7.5373 0.000000 7.537256 
1 1 1  -18  -24   13 o  144.103   7.6098  241.498   25.050   0.0000   0.0000  241.498   25.050  ?   ?   144.103   7.6098 0.000000 7.609752 
1 1 1  -18  -24   14 o  127.492   10.125  191.688   29.348   0.0000   0.0000  191.688   29.348  ?   ?   127.492   10.125 0.000000 10.12460 
1 1 1  -18  -24   15 o  146.066   10.096  251.805   33.599   0.0000   0.0000  251.805   33.599  ?   ?   146.066   10.096 0.000000 10.09622 
1 1 1  -18  -24   16 o  242.677   8.5799  689.305   47.657   0.0000   0.0000  689.305   47.657  ?   ?   242.677   8.5799 0.000000 8.579946 
1 1 1  -18  -24   17 o  147.347   7.9179  254.256   26.647   0.0000   0.0000  254.256   26.647  ?   ?   147.347   7.9179 0.000000 7.917914 
1 1 1  -18  -24   18 o   37.097   12.623   15.754   12.839   0.0000   0.0000   15.754   12.839  ?   ?    37.097   12.623 0.000000 12.62334 
1 1 1  -18  -24   19 o   42.805   13.242   22.735   14.315   0.0000   0.0000   22.735   14.315  ?   ?    42.805   13.242 0.000000 13.24209 
1 1 1  -18  -24   20 o  156.042   8.1121  288.890   28.919   0.0000   0.0000  288.890   28.919  ?   ?   156.042   8.1121 0.000000 8.112132 
1 1 1  -18  -24   22 o   84.408   20.087  107.808   38.304   0.0000   0.0000  107.808   38.304  ?   ?    84.408   20.087 0.000000 20.08736 
1 1 1  -18  -24   23 o   85.583   8.8204   90.172   17.057   0.0000   0.0000   90.172   17.057  ?   ?    85.583   8.8204 0.000000 8.820373 
1 1 1  -18  -24   24 o   28.031   11.170   6.9285   10.789   0.0000   0.0000   6.9285   10.789  ?   ?    28.031   11.170 0.000000 11.17049 
1 1 1  -18  -24   25 f   32.360   11.966   12.683   11.755   0.0000   0.0000   12.683   11.755  ?   ?    32.360   11.966 0.000000 11.96641 
1 1 1  -18  -24   26 o   68.312   10.024   61.344   15.230   0.0000   0.0000   61.344   15.230  ?   ?    68.312   10.024 0.000000 10.02352 
1 1 1  -18  -24   27 o   28.265   11.007   9.0342   10.263   0.0000   0.0000   9.0342   10.263  ?   ?    28.265   11.007 0.000000 11.00692 
1 1 1  -18  -24   28 o   37.824   11.755   21.093   11.266   0.0000   0.0000   21.093   11.266  ?   ?    37.824   11.755 0.000000 11.75516 
1 1 1  -18  -24   29 o   16.570   7.8133  -6.3200   7.7156   0.0000   0.0000  -6.3200   7.7156  ?   ?    16.570   7.8133 0.000000 7.813315 
1 1 1  -18  -24   30 o   28.041   11.015   10.080   10.352   0.0000   0.0000   10.080   10.352  ?   ?    28.041   11.015 0.000000 11.01480 
1 1 1  -18  -24   31 o   32.626   15.376   14.473   29.800   0.0000   0.0000   14.473   29.800  ?   ?    32.626   15.376 0.000000 15.37563 
1 1 1  -18  -24   32 o   34.496   16.198   28.893   32.551   0.0000   0.0000   28.893   32.551  ?   ?    34.496   16.198 0.000000 16.19836 
1 1 1  -18  -23    1 o  149.431   9.2312  258.635   31.468   0.0000   0.0000  258.635   31.468  ?   ?   149.431   9.2312 0.000000 9.231215 
1 1 1  -18  -23    2 o  155.870   9.3899  281.527   33.396   0.0000   0.0000  281.527   33.396  ?   ?   155.870   9.3899 0.000000 9.389853 
1 1 1  -18  -23    3 o  117.281   6.9713  158.890   18.659   0.0000   0.0000  158.890   18.659  ?   ?   117.281   6.9713 0.000000 6.971336 
1 1 1  -18  -23    4 o   57.264   8.3358   38.608   10.622   0.0000   0.0000   38.608   10.622  ?   ?    57.264   8.3358 0.000000 8.335784 
1 1 1  -18  -23    5 o   79.936   7.3529   74.248   13.323   0.0000   0.0000   74.248   13.323  ?   ?    79.936   7.3529 0.000000 7.352936 
1 1 1  -18  -23    6 o  130.039   6.8211  195.336   20.263   0.0000   0.0000  195.336   20.263  ?   ?   130.039   6.8211 0.000000 6.821146 
1 1 1  -18  -23    7 o   69.407   7.4559   56.209   11.677   0.0000   0.0000   56.209   11.677  ?   ?    69.407   7.4559 0.000000 7.455908 
1 1 1  -18  -23    8 o  208.027   7.7081  500.500   36.696   0.0000   0.0000  500.500   36.696  ?   ?   208.027   7.7081 0.000000 7.708091 
1 1 1  -18  -23    9 o  174.444   7.6083  352.290   30.353   0.0000   0.0000  352.290   30.353  ?   ?   174.444   7.6083 0.000000 7.608350 
1 1 1  -18  -23   10 o  108.363   12.573  139.518   30.653   0.0000   0.0000  139.518   30.653  ?   ?   108.363   12.573 0.000000 12.57264 
1 1 1  -18  -23   11 o   73.432   13.720   65.584   22.247   0.0000   0.0000   65.584   22.247  ?   ?    73.432   13.720 0.000000 13.71987 
1 1 1  -18  -23   12 o  109.755   7.2735  139.951   18.197   0.0000   0.0000  139.951   18.197  ?   ?   109.755   7.2735 0.000000 7.273485 
1 1 1  -18  -23   13 o  241.778   8.4270  679.719   46.636   0.0000   0.0000  679.719   46.636  ?   ?   241.778   8.4270 0.000000 8.427026 
1 1 1  -18  -23   14 o   99.319   7.8924  115.182   17.822   0.0000   0.0000  115.182   17.822  ?   ?    99.319   7.8924 0.000000 7.892357 
1 1 1  -18  -23   15 o  233.337   10.899  641.733   58.136   0.0000   0.0000  641.733   58.136  ?   ?   233.337   10.899 0.000000 10.89850 
1 1 1  -18  -23   16 o   71.891   11.520   62.537   18.344   0.0000   0.0000   62.537   18.344  ?   ?    71.891   11.520 0.000000 11.51968 
1 1 1  -18  -23   17 o   93.742   8.2532  103.307   17.555   0.0000   0.0000  103.307   17.555  ?   ?    93.742   8.2532 0.000000 8.253162 
1 1 1  -18  -23   18 o  140.119   7.9583  230.130   25.458   0.0000   0.0000  230.130   25.458  ?   ?   140.119   7.9583 0.000000 7.958283 
1 1 1  -18  -23   19 o  219.112   8.4426  565.098   42.328   0.0000   0.0000  565.098   42.328  ?   ?   219.112   8.4426 0.000000 8.442612 
1 1 1  -18  -23   21 o   53.021   11.770   35.681   13.933   0.0000   0.0000   35.681   13.933  ?   ?    53.021   11.770 0.000000 11.76971 
1 1 1  -18  -23   22 o  234.769   15.152  724.381   81.112   0.0000   0.0000  724.381   81.112  ?   ?   234.769   15.152 0.000000 15.15210 
1 1 1  -18  -23   23 o   56.284   12.408   41.633   15.578   0.0000   0.0000   41.633   15.578  ?   ?    56.284   12.408 0.000000 12.40803 
1 1 1  -18  -23   24 o   39.716   12.099   20.865   12.008   0.0000   0.0000   20.865   12.008  ?   ?    39.716   12.099 0.000000 12.09944 
1 1 1  -18  -23   25 o  107.071   7.9821  140.535   19.452   0.0000   0.0000  140.535   19.452  ?   ?   107.071   7.9821 0.000000 7.982107 
1 1 1  -18  -23   26 o   76.494   10.654   76.842   18.176   0.0000   0.0000   76.842   18.176  ?   ?    76.494   10.654 0.000000 10.65407 
1 1 1  -18  -23   27 o   94.195   8.4485  112.307   18.050   0.0000   0.0000  112.307   18.050  ?   ?    94.195   8.4485 0.000000 8.448543 
1 1 1  -18  -23   28 o   84.643   8.8279   92.876   16.878   0.0000   0.0000   92.876   16.878  ?   ?    84.643   8.8279 0.000000 8.827946 
1 1 1  -18  -23   29 o   55.882   10.735   43.764   13.252   0.0000   0.0000   43.764   13.252  ?   ?    55.882   10.735 0.000000 10.73460 
1 1 1  -18  -23   30 o   12.870   6.3898 -15.5376   7.2372   0.0000   0.0000 -15.5376   7.2372  ?   ?    12.870   6.3898 0.000000 6.389833 
1 1 1  -18  -23   31 o   26.795   10.686   8.8310   9.8797   0.0000   0.0000   8.8310   9.8797  ?   ?    26.795   10.686 0.000000 10.68565 
1 1 1  -18  -23   32 o   36.422   16.614   31.795   30.730   0.0000   0.0000   31.795   30.730  ?   ?    36.422   16.614 0.000000 16.61356 
1 1 1  -18  -23   33 o   36.966   16.863   37.747   31.671   0.0000   0.0000   37.747   31.671  ?   ?    36.966   16.863 0.000000 16.86325 
1 1 1  -18  -22    1 o  105.706   7.0959  129.090   17.096   0.0000   0.0000  129.090   17.096  ?   ?   105.706   7.0959 0.000000 7.095908 
1 1 1  -18  -22    2 o   57.515   9.8395   39.237   12.507   0.0000   0.0000   39.237   12.507  ?   ?    57.515   9.8395 0.000000 9.839544 
1 1 1  -18  -22    3 f   98.264   8.7514  112.203   19.508   0.0000   0.0000  112.203   19.508  ?   ?    98.264   8.7514 0.000000 8.751389 
1 1 1  -18  -22    4 o  290.367   8.8328  973.587   58.727   0.0000   0.0000  973.587   58.727  ?   ?   290.367   8.8328 0.000000 8.832816 
1 1 1  -18  -22    5 o  251.141   8.1355  727.953   46.776   0.0000   0.0000  727.953   46.776  ?   ?   251.141   8.1355 0.000000 8.135501 
1 1 1  -18  -22    6 o  186.934   7.4320  403.280   31.785   0.0000   0.0000  403.280   31.785  ?   ?   186.934   7.4320 0.000000 7.431981 
1 1 1  -18  -22    7 o   63.443   7.6268   47.069   10.870   0.0000   0.0000   47.069   10.870  ?   ?    63.443   7.6268 0.000000 7.626832 
1 1 1  -18  -22    8 o  182.943   7.4797  386.705   31.303   0.0000   0.0000  386.705   31.303  ?   ?   182.943   7.4797 0.000000 7.479713 
1 1 1  -18  -22    9 o  127.393   7.0442  187.733   20.492   0.0000   0.0000  187.733   20.492  ?   ?   127.393   7.0442 0.000000 7.044246 
1 1 1  -18  -22   10 o  154.870   7.4494  277.629   26.370   0.0000   0.0000  277.629   26.370  ?   ?   154.870   7.4494 0.000000 7.449373 
1 1 1  -18  -22   11 o  200.267   12.315  471.681   56.266   0.0000   0.0000  471.681   56.266  ?   ?   200.267   12.315 0.000000 12.31514 
1 1 1  -18  -22   12 o  120.625   12.453  172.570   33.942   0.0000   0.0000  172.570   33.942  ?   ?   120.625   12.453 0.000000 12.45307 
1 1 1  -18  -22   13 o   96.718   7.5933  108.930   16.701   0.0000   0.0000  108.930   16.701  ?   ?    96.718   7.5933 0.000000 7.593305 
1 1 1  -18  -22   14 o   82.968   8.3325   80.676   15.634   0.0000   0.0000   80.676   15.634  ?   ?    82.968   8.3325 0.000000 8.332471 
1 1 1  -18  -22   15 o  131.050   7.7170  199.861   23.081   0.0000   0.0000  199.861   23.081  ?   ?   131.050   7.7170 0.000000 7.716952 
1 1 1  -18  -22   16 o   49.736   14.782   30.257   18.087   0.0000   0.0000   30.257   18.087  ?   ?    49.736   14.782 0.000000 14.78245 
1 1 1  -18  -22   17 o  275.569   11.967  902.464   75.418   0.0000   0.0000  902.464   75.418  ?   ?   275.569   11.967 0.000000 11.96685 
1 1 1  -18  -22   18 o   77.950   8.8737   71.976   15.575   0.0000   0.0000   71.976   15.575  ?   ?    77.950   8.8737 0.000000 8.873734 
1 1 1  -18  -22   20 o   41.746   12.481   21.505   12.863   0.0000   0.0000   21.505   12.863  ?   ?    41.746   12.481 0.000000 12.48072 
1 1 1  -18  -22   21 o   78.411   9.0194   73.881   15.918   0.0000   0.0000   73.881   15.918  ?   ?    78.411   9.0194 0.000000 9.019368 
1 1 1  -18  -22   22 o   93.813   8.2871  105.370   17.639   0.0000   0.0000  105.370   17.639  ?   ?    93.813   8.2871 0.000000 8.287082 
1 1 1  -18  -22   23 o  163.295   14.927  351.844   55.262   0.0000   0.0000  351.844   55.262  ?   ?   163.295   14.927 0.000000 14.92710 
1 1 1  -18  -22   24 o   79.855   8.5276   77.919   15.370   0.0000   0.0000   77.919   15.370  ?   ?    79.855   8.5276 0.000000 8.527559 
1 1 1  -18  -22   25 o   91.877   19.004  130.046   38.705   0.0000   0.0000  130.046   38.705  ?   ?    91.877   19.004 0.000000 19.00402 
1 1 1  -18  -22   26 o   33.845   11.787   14.556   11.216   0.0000   0.0000   14.556   11.216  ?   ?    33.845   11.787 0.000000 11.78728 
1 1 1  -18  -22   27 o   84.030   10.358   92.499   19.532   0.0000   0.0000   92.499   19.532  ?   ?    84.030   10.358 0.000000 10.35809 
1 1 1  -18  -22   28 o   58.255   10.310   45.578   13.265   0.0000   0.0000   45.578   13.265  ?   ?    58.255   10.310 0.000000 10.30984 
1 1 1  -18  -22   29 o   37.035   11.826   19.905   11.330   0.0000   0.0000   19.905   11.330  ?   ?    37.035   11.826 0.000000 11.82617 
1 1 1  -18  -22   30 o   55.894   10.576   43.581   13.055   0.0000   0.0000   43.581   13.055  ?   ?    55.894   10.576 0.000000 10.57576 
1 1 1  -18  -22   31 o   28.441   11.037   10.375   10.291   0.0000   0.0000   10.375   10.291  ?   ?    28.441   11.037 0.000000 11.03694 
1 1 1  -18  -22   32 o   57.466   10.489   48.081   13.309   0.0000   0.0000   48.081   13.309  ?   ?    57.466   10.489 0.000000 10.48936 
1 1 1  -18  -22   33 o   21.822   10.816 -25.5061   20.392   0.0000   0.0000 -25.5061   20.392  ?   ?    21.822   10.816 0.000000 10.81568 
1 1 1  -18  -21    1 o  173.790   7.3638  347.926   29.271   0.0000   0.0000  347.926   29.271  ?   ?   173.790   7.3638 0.000000 7.363751 
1 1 1  -18  -21    2 o  154.895   7.1676  276.492   25.382   0.0000   0.0000  276.492   25.382  ?   ?   154.895   7.1676 0.000000 7.167578 
1 1 1  -18  -21    3 o  190.297   9.9320  418.997   43.178   0.0000   0.0000  418.997   43.178  ?   ?   190.297   9.9320 0.000000 9.932027 
1 1 1  -18  -21    4 o  280.969   11.868  915.862   76.272   0.0000   0.0000  915.862   76.272  ?   ?   280.969   11.868 0.000000 11.86825 
1 1 1  -18  -21    5 o   90.137   7.2298   94.108   14.814   0.0000   0.0000   94.108   14.814  ?   ?    90.137   7.2298 0.000000 7.229776 
1 1 1  -18  -21    6 o  239.471   8.0409  661.677   44.080   0.0000   0.0000  661.677   44.080  ?   ?   239.471   8.0409 0.000000 8.040937 
1 1 1  -18  -21    7 o   26.515   8.9020   7.6043   6.3843   0.0000   0.0000   7.6043   6.3843  ?   ?    26.515   8.9020 0.000000 8.902045 
1 1 1  -18  -21    8 o  114.231   7.0185  150.865   18.291   0.0000   0.0000  150.865   18.291  ?   ?   114.231   7.0185 0.000000 7.018519 
1 1 1  -18  -21    9 o   77.925   7.4331   70.653   13.118   0.0000   0.0000   70.653   13.118  ?   ?    77.925   7.4331 0.000000 7.433114 
1 1 1  -18  -21   10 o  202.882   7.5908  475.763   35.242   0.0000   0.0000  475.763   35.242  ?   ?   202.882   7.5908 0.000000 7.590812 
1 1 1  -18  -21   11 o  159.478   7.4072  294.291   27.006   0.0000   0.0000  294.291   27.006  ?   ?   159.478   7.4072 0.000000 7.407207 
1 1 1  -18  -21   13 o   43.787   15.429   20.392   19.252   0.0000   0.0000   20.392   19.252  ?   ?    43.787   15.429 0.000000 15.42870 
1 1 1  -18  -21   14 o  188.796   9.8758  416.376   42.594   0.0000   0.0000  416.376   42.594  ?   ?   188.796   9.8758 0.000000 9.875759 
1 1 1  -18  -21   15 o   55.999   9.6508   37.536   11.942   0.0000   0.0000   37.536   11.942  ?   ?    55.999   9.6508 0.000000 9.650794 
1 1 1  -18  -21   16 o  163.101   7.7894  309.274   29.040   0.0000   0.0000  309.274   29.040  ?   ?   163.101   7.7894 0.000000 7.789381 
1 1 1  -18  -21   17 o  280.613   12.072  933.302   77.476   0.0000   0.0000  933.302   77.476  ?   ?   280.613   12.072 0.000000 12.07192 
1 1 1  -18  -21   18 o  102.176   13.951  127.292   31.826   0.0000   0.0000  127.292   31.826  ?   ?   102.176   13.951 0.000000 13.95150 
1 1 1  -18  -21   19 o  140.126   7.5126  229.229   24.045   0.0000   0.0000  229.229   24.045  ?   ?   140.126   7.5126 0.000000 7.512617 
1 1 1  -18  -21   20 o  124.384   8.3423  182.116   23.650   0.0000   0.0000  182.116   23.650  ?   ?   124.384   8.3423 0.000000 8.342345 
1 1 1  -18  -21   21 o  107.903   8.6497  138.160   21.217   0.0000   0.0000  138.160   21.217  ?   ?   107.903   8.6497 0.000000 8.649697 
1 1 1  -18  -21   22 o   42.377   12.700   22.600   13.307   0.0000   0.0000   22.600   13.307  ?   ?    42.377   12.700 0.000000 12.69978 
1 1 1  -18  -21   23 o   34.741   12.079   14.081   11.774   0.0000   0.0000   14.081   11.774  ?   ?    34.741   12.079 0.000000 12.07863 
1 1 1  -18  -21   24 o   57.927   19.911   50.156   31.959   0.0000   0.0000   50.156   31.959  ?   ?    57.927   19.911 0.000000 19.91108 
1 1 1  -18  -21   25 o   27.037   10.942   5.3645   10.522   0.0000   0.0000   5.3645   10.522  ?   ?    27.037   10.942 0.000000 10.94187 
1 1 1  -18  -21   26 o   59.522   10.197   45.512   13.413   0.0000   0.0000   45.512   13.413  ?   ?    59.522   10.197 0.000000 10.19662 
1 1 1  -18  -21   27 o   56.263   10.554   41.655   13.113   0.0000   0.0000   41.655   13.113  ?   ?    56.263   10.554 0.000000 10.55447 
1 1 1  -18  -21   28 o   24.451   10.385   2.9064   10.143   0.0000   0.0000   2.9064   10.143  ?   ?    24.451   10.385 0.000000 10.38523 
1 1 1  -18  -21   29 o   44.976   10.703   27.982   10.875   0.0000   0.0000   27.982   10.875  ?   ?    44.976   10.703 0.000000 10.70336 
1 1 1  -18  -21   30 o   24.386   9.7860   5.5964   8.3394   0.0000   0.0000   5.5964   8.3394  ?   ?    24.386   9.7860 0.000000 9.786011 
1 1 1  -18  -21   31 o   45.673   10.619   29.655   10.907   0.0000   0.0000   29.655   10.907  ?   ?    45.673   10.619 0.000000 10.61878 
1 1 1  -18  -21   32 o   48.640   10.277   33.926   11.099   0.0000   0.0000   33.926   11.099  ?   ?    48.640   10.277 0.000000 10.27657 
1 1 1  -18  -21   33 o   20.282   9.1722  -0.8531   9.1225   0.0000   0.0000  -0.8531   9.1225  ?   ?    20.282   9.1722 0.000000 9.172247 
1 1 1  -18  -21   34 o   30.787   14.365   9.4768   24.932   0.0000   0.0000   9.4768   24.932  ?   ?    30.787   14.365 0.000000 14.36549 
1 1 1  -18  -20    1 o   53.720   14.835   34.470   18.871   0.0000   0.0000   34.470   18.871  ?   ?    53.720   14.835 0.000000 14.83476 
1 1 1  -18  -20    2 o   98.840   7.0707  112.857   15.915   0.0000   0.0000  112.857   15.915  ?   ?    98.840   7.0707 0.000000 7.070738 
1 1 1  -18  -20    3 o  249.891   8.2396  719.441   47.137   0.0000   0.0000  719.441   47.137  ?   ?   249.891   8.2396 0.000000 8.239563 
1 1 1  -18  -20    4 o  398.241   14.963  1846.74  136.360   0.0000   0.0000  1846.74  136.360  ?   ?   398.241   14.963 0.000000 14.96290 
1 1 1  -18  -20    5 o  230.514   10.724  615.300   56.512   0.0000   0.0000  615.300   56.512  ?   ?   230.514   10.724 0.000000 10.72358 
1 1 1  -18  -20    6 o  241.785   8.0295  674.124   44.444   0.0000   0.0000  674.124   44.444  ?   ?   241.785   8.0295 0.000000 8.029523 
1 1 1  -18  -20    7 f  348.193   9.7963  1401.76   78.118   0.0000   0.0000  1401.76   78.118  ?   ?   348.193   9.7963 0.000000 9.796303 
1 1 1  -18  -20    8 o   73.882   7.3838   63.490   12.339   0.0000   0.0000   63.490   12.339  ?   ?    73.882   7.3838 0.000000 7.383833 
1 1 1  -18  -20    9 o  116.063   7.0698  155.730   18.721   0.0000   0.0000  155.730   18.721  ?   ?   116.063   7.0698 0.000000 7.069833 
1 1 1  -18  -20   10 o   89.180   7.0888   92.232   14.373   0.0000   0.0000   92.232   14.373  ?   ?    89.180   7.0888 0.000000 7.088841 
1 1 1  -18  -20   11 o  306.214   8.8791  1085.86   62.264   0.0000   0.0000  1085.86   62.264  ?   ?   306.214   8.8791 0.000000 8.879115 
1 1 1  -18  -20   12 o   67.587   8.6328   53.708   13.071   0.0000   0.0000   53.708   13.071  ?   ?    67.587   8.6328 0.000000 8.632818 
1 1 1  -18  -20   13 o  206.905   12.431  503.317   58.693   0.0000   0.0000  503.317   58.693  ?   ?   206.905   12.431 0.000000 12.43149 
1 1 1  -18  -20   14 o  104.117   12.174  128.727   28.509   0.0000   0.0000  128.727   28.509  ?   ?   104.117   12.174 0.000000 12.17380 
1 1 1  -18  -20   15 o  108.781   7.4597  137.522   18.490   0.0000   0.0000  137.522   18.490  ?   ?   108.781   7.4597 0.000000 7.459650 
1 1 1  -18  -20   16 o  219.926   8.0103  561.602   40.318   0.0000   0.0000  561.602   40.318  ?   ?   219.926   8.0103 0.000000 8.010262 
1 1 1  -18  -20   17 o   52.206   16.658   32.727   22.482   0.0000   0.0000   32.727   22.482  ?   ?    52.206   16.658 0.000000 16.65794 
1 1 1  -18  -20   18 o  121.416   10.191  174.048   28.105   0.0000   0.0000  174.048   28.105  ?   ?   121.416   10.191 0.000000 10.19124 
1 1 1  -18  -20   19 f  140.888   7.8376  231.663   25.214   0.0000   0.0000  231.663   25.214  ?   ?   140.888   7.8376 0.000000 7.837628 
1 1 1  -18  -20   20 o   77.805   9.3243   72.082   16.300   0.0000   0.0000   72.082   16.300  ?   ?    77.805   9.3243 0.000000 9.324334 
1 1 1  -18  -20   21 o   27.609   11.853   0.2390   13.470   0.0000   0.0000   0.2390   13.470  ?   ?    27.609   11.853 0.000000 11.85301 
1 1 1  -18  -20   22 o   85.988   9.5035   88.897   18.421   0.0000   0.0000   88.897   18.421  ?   ?    85.988   9.5035 0.000000 9.503520 
1 1 1  -18  -20   23 o   16.461   8.0073 -16.1711   9.6291   0.0000   0.0000 -16.1711   9.6291  ?   ?    16.461   8.0073 0.000000 8.007340 
1 1 1  -18  -20   24 o   59.226   11.591   44.709   15.173   0.0000   0.0000   44.709   15.173  ?   ?    59.226   11.591 0.000000 11.59085 
1 1 1  -18  -20   25 o   71.292   17.929   74.303   29.268   0.0000   0.0000   74.303   29.268  ?   ?    71.292   17.929 0.000000 17.92868 
1 1 1  -18  -20   26 o   44.232   11.734   25.985   12.093   0.0000   0.0000   25.985   12.093  ?   ?    44.232   11.734 0.000000 11.73439 
1 1 1  -18  -20   27 o   70.715   9.9460   63.840   15.679   0.0000   0.0000   63.840   15.679  ?   ?    70.715   9.9460 0.000000 9.946011 
1 1 1  -18  -20   28 o   51.515   12.062   36.721   13.993   0.0000   0.0000   36.721   13.993  ?   ?    51.515   12.062 0.000000 12.06218 
1 1 1  -18  -20   29 o   71.382   10.549   68.082   16.744   0.0000   0.0000   68.082   16.744  ?   ?    71.382   10.549 0.000000 10.54938 
1 1 1  -18  -20   30 o   40.350   11.400   23.206   11.008   0.0000   0.0000   23.206   11.008  ?   ?    40.350   11.400 0.000000 11.39996 
1 1 1  -18  -20   31 f   38.767   11.401   21.788   10.805   0.0000   0.0000   21.788   10.805  ?   ?    38.767   11.401 0.000000 11.40053 
1 1 1  -18  -20   32 f   25.056   10.336   5.9192   9.6137   0.0000   0.0000   5.9192   9.6137  ?   ?    25.056   10.336 0.000000 10.33620 
1 1 1  -18  -20   33 o   47.228   11.190   33.519   11.928   0.0000   0.0000   33.519   11.928  ?   ?    47.228   11.190 0.000000 11.18994 
1 1 1  -18  -20   34 o   34.868   11.453   19.045   10.581   0.0000   0.0000   19.045   10.581  ?   ?    34.868   11.453 0.000000 11.45251 
1 1 1  -18  -19    1 f  555.344   13.976  3567.63  177.781  3665.99  249.320  3465.90  253.573  560.576   19.430  544.585   20.347 15.99048 28.13440 
1 1 1  -18  -19    2 o  209.575   7.9991  505.714   38.360  511.067   52.695  499.679   55.950  210.270   10.970  207.771   11.795 2.498611 16.10788 
1 1 1  -18  -19    3 o  105.842   11.746  130.884   28.020   0.0000   0.0000  130.884   28.020  ?   ?   105.842   11.746 0.000000 11.74562 
1 1 1  -18  -19    4 o  203.552   7.5938  477.139   35.373   0.0000   0.0000  477.139   35.373  ?   ?   203.552   7.5938 0.000000 7.593818 
1 1 1  -18  -19    5 o  176.584   9.7694  360.619   39.393   0.0000   0.0000  360.619   39.393  ?   ?   176.584   9.7694 0.000000 9.769378 
1 1 1  -18  -19    6 o  209.587   10.335  508.375   49.503   0.0000   0.0000  508.375   49.503  ?   ?   209.587   10.335 0.000000 10.33509 
1 1 1  -18  -19    7 o  426.574   11.299  2107.07  110.400   0.0000   0.0000  2107.07  110.400  ?   ?   426.574   11.299 0.000000 11.29947 
1 1 1  -18  -19    8 o  243.923   8.0996  686.347   45.228   0.0000   0.0000  686.347   45.228  ?   ?   243.923   8.0996 0.000000 8.099568 
1 1 1  -18  -19    9 f  321.509   9.4480  1195.16   69.560   0.0000   0.0000  1195.16   69.560  ?   ?   321.509   9.4480 0.000000 9.448009 
1 1 1  -18  -19   10 o  279.880   8.5861  905.176   55.024   0.0000   0.0000  905.176   55.024  ?   ?   279.880   8.5861 0.000000 8.586129 
1 1 1  -18  -19   11 o  174.856   7.3760  353.151   29.500   0.0000   0.0000  353.151   29.500  ?   ?   174.856   7.3760 0.000000 7.376026 
1 1 1  -18  -19   12 o  136.815   7.1132  216.432   22.233   0.0000   0.0000  216.432   22.233  ?   ?   136.815   7.1132 0.000000 7.113187 
1 1 1  -18  -19   13 o  154.938   7.3850  277.760   26.155   0.0000   0.0000  277.760   26.155  ?   ?   154.938   7.3850 0.000000 7.384995 
1 1 1  -18  -19   15 o  131.076   7.1304  199.062   21.345   0.0000   0.0000  199.062   21.345  ?   ?   131.076   7.1304 0.000000 7.130374 
1 1 1  -18  -19   16 o   49.277   16.220   28.149   21.218   0.0000   0.0000   28.149   21.218  ?   ?    49.277   16.220 0.000000 16.21989 
1 1 1  -18  -19   17 o  190.375   10.058  424.242   43.739   0.0000   0.0000  424.242   43.739  ?   ?   190.375   10.058 0.000000 10.05770 
1 1 1  -18  -19   18 o  232.582   8.5311  630.110   45.409   0.0000   0.0000  630.110   45.409  ?   ?   232.582   8.5311 0.000000 8.531075 
1 1 1  -18  -19   19 f  152.187   9.9906  272.575   34.662   0.0000   0.0000  272.575   34.662  ?   ?   152.187   9.9906 0.000000 9.990571 
1 1 1  -18  -19   20 o   58.321   11.131   41.470   14.339   0.0000   0.0000   41.470   14.339  ?   ?    58.321   11.131 0.000000 11.13069 
1 1 1  -18  -19   21 o  175.679   7.9910  361.407   32.098   0.0000   0.0000  361.407   32.098  ?   ?   175.679   7.9910 0.000000 7.990971 
1 1 1  -18  -19   22 o   68.628   10.348   57.219   15.774   0.0000   0.0000   57.219   15.774  ?   ?    68.628   10.348 0.000000 10.34798 
1 1 1  -18  -19   23 o  132.517   7.5613  207.157   22.875   0.0000   0.0000  207.157   22.875  ?   ?   132.517   7.5613 0.000000 7.561318 
1 1 1  -18  -19   24 o  112.704   8.2743  151.869   21.229   0.0000   0.0000  151.869   21.229  ?   ?   112.704   8.2743 0.000000 8.274316 
1 1 1  -18  -19   25 f   24.081   10.673  -2.2467   11.696   0.0000   0.0000  -2.2467   11.696  ?   ?    24.081   10.673 0.000000 10.67296 
1 1 1  -18  -19   26 o   56.864   18.159   48.366   26.712   0.0000   0.0000   48.366   26.712  ?   ?    56.864   18.159 0.000000 18.15898 
1 1 1  -18  -19   27 o   39.620   12.410   20.920   12.530   0.0000   0.0000   20.920   12.530  ?   ?    39.620   12.410 0.000000 12.40980 
1 1 1  -18  -19   28 o   77.860   9.6393   77.251   16.838   0.0000   0.0000   77.251   16.838  ?   ?    77.860   9.6393 0.000000 9.639338 
1 1 1  -18  -19   29 o   33.963   12.277   15.021   12.268   0.0000   0.0000   15.021   12.268  ?   ?    33.963   12.277 0.000000 12.27729 
1 1 1  -18  -19   30 o   33.489   11.833   15.134   11.330   0.0000   0.0000   15.134   11.330  ?   ?    33.489   11.833 0.000000 11.83280 
1 1 1  -18  -19   31 o   50.713   10.564   35.383   11.881   0.0000   0.0000   35.383   11.881  ?   ?    50.713   10.564 0.000000 10.56355 
1 1 1  -18  -19   32 o   15.489   7.4572  -9.6530   7.8260   0.0000   0.0000  -9.6530   7.8260  ?   ?    15.489   7.4572 0.000000 7.457214 
1 1 1  -18  -19   33 o   31.019   11.163   13.802   10.129   0.0000   0.0000   13.802   10.129  ?   ?    31.019   11.163 0.000000 11.16333 
1 1 1  -18  -19   34 o   48.687   10.955   35.180   11.931   0.0000   0.0000   35.180   11.931  ?   ?    48.687   10.955 0.000000 10.95508 
1 1 1  -18  -18    1 o  257.423   12.575  765.883   73.986   0.0000   0.0000  765.883   73.986  ?   ?   257.423   12.575 0.000000 12.57533 
1 1 1  -18  -18    2 o  252.184   11.737  734.677   67.666  734.677   67.666   0.0000   0.0000  252.184   11.737  ?   ?  0.000000 11.73668 
1 1 1  -18  -18    3 o  195.740   7.8306  441.091   35.067  419.361   47.722  466.594   51.701  190.443   10.977  200.869   11.273 -10.42615 15.73463 
1 1 1  -18  -18    4 o  347.923   14.518  1404.57  115.540   0.0000   0.0000  1404.57  115.540  ?   ?   347.923   14.518 0.000000 14.51796 
1 1 1  -18  -18    5 o  118.226   7.1031  161.233   19.162   0.0000   0.0000  161.233   19.162  ?   ?   118.226   7.1031 0.000000 7.103089 
1 1 1  -18  -18    6 o  162.519   9.4937  305.427   35.216   0.0000   0.0000  305.427   35.216  ?   ?   162.519   9.4937 0.000000 9.493663 
1 1 1  -18  -18    7 o  240.179   10.968  667.904   60.230   0.0000   0.0000  667.904   60.230  ?   ?   240.179   10.968 0.000000 10.96803 
1 1 1  -18  -18    8 o  372.353   10.163  1602.44   86.672   0.0000   0.0000  1602.44   86.672  ?   ?   372.353   10.163 0.000000 10.16319 
1 1 1  -18  -18    9 o  339.666   9.4803  1332.97   73.748   0.0000   0.0000  1332.97   73.748  ?   ?   339.666   9.4803 0.000000 9.480350 
1 1 1  -18  -18   10 o  197.042   7.7451  448.046   34.917   0.0000   0.0000  448.046   34.917  ?   ?   197.042   7.7451 0.000000 7.745129 
1 1 1  -18  -18   11 o  202.825   7.5646  474.835   35.111   0.0000   0.0000  474.835   35.111  ?   ?   202.825   7.5646 0.000000 7.564573 
1 1 1  -18  -18   12 o  231.112   7.9286  617.151   41.944   0.0000   0.0000  617.151   41.944  ?   ?   231.112   7.9286 0.000000 7.928565 
1 1 1  -18  -18   13 o  132.236   7.1596  202.264   21.623   0.0000   0.0000  202.264   21.623  ?   ?   132.236   7.1596 0.000000 7.159626 
1 1 1  -18  -18   14 o  264.844   8.8909  813.328   53.904   0.0000   0.0000  813.328   53.904  ?   ?   264.844   8.8909 0.000000 8.890866 
1 1 1  -18  -18   15 o   76.073   14.672   70.511   24.660   0.0000   0.0000   70.511   24.660  ?   ?    76.073   14.672 0.000000 14.67206 
1 1 1  -18  -18   17 o   96.652   7.3672  108.669   16.200   0.0000   0.0000  108.669   16.200  ?   ?    96.652   7.3672 0.000000 7.367229 
1 1 1  -18  -18   18 o  170.773   7.5992  338.553   29.675   0.0000   0.0000  338.553   29.675  ?   ?   170.773   7.5992 0.000000 7.599153 
1 1 1  -18  -18   19 o  175.803   10.095  362.974   40.514   0.0000   0.0000  362.974   40.514  ?   ?   175.803   10.095 0.000000 10.09501 
1 1 1  -18  -18   20 o  183.686   9.9608  396.801   41.787   0.0000   0.0000  396.801   41.787  ?   ?   183.686   9.9608 0.000000 9.960786 
1 1 1  -18  -18   21 o   56.189   11.828   38.883   14.752   0.0000   0.0000   38.883   14.752  ?   ?    56.189   11.828 0.000000 11.82765 
1 1 1  -18  -18   22 o  163.432   7.8340  313.088   29.265   0.0000   0.0000  313.088   29.265  ?   ?   163.432   7.8340 0.000000 7.833962 
1 1 1  -18  -18   23 o  110.849   7.9831  145.187   20.150   0.0000   0.0000  145.187   20.150  ?   ?   110.849   7.9831 0.000000 7.983057 
1 1 1  -18  -18   24 o   57.772   11.196   41.816   14.292   0.0000   0.0000   41.816   14.292  ?   ?    57.772   11.196 0.000000 11.19558 
1 1 1  -18  -18   25 o   23.996   10.641  -2.5022   11.644   0.0000   0.0000  -2.5022   11.644  ?   ?    23.996   10.641 0.000000 10.64128 
1 1 1  -18  -18   26 o   81.807   9.3073   82.311   17.145   0.0000   0.0000   82.311   17.145  ?   ?    81.807   9.3073 0.000000 9.307311 
1 1 1  -18  -18   27 o   55.930   18.037   47.474   26.308   0.0000   0.0000   47.474   26.308  ?   ?    55.930   18.037 0.000000 18.03722 
1 1 1  -18  -18   28 o   89.974   8.2500   99.672   16.827   0.0000   0.0000   99.672   16.827  ?   ?    89.974   8.2500 0.000000 8.250024 
1 1 1  -18  -18   29 o   18.770   8.9099 -10.2935   10.353   0.0000   0.0000 -10.2935   10.353  ?   ?    18.770   8.9099 0.000000 8.909917 
1 1 1  -18  -18   30 o   70.876   10.899   67.438   17.142   0.0000   0.0000   67.438   17.142  ?   ?    70.876   10.899 0.000000 10.89884 
1 1 1  -18  -18   31 o   24.391   10.327   3.3863   9.9765   0.0000   0.0000   3.3863   9.9765  ?   ?    24.391   10.327 0.000000 10.32698 
1 1 1  -18  -18   32 o   28.825   10.848   10.303   9.7449   0.0000   0.0000   10.303   9.7449  ?   ?    28.825   10.848 0.000000 10.84824 
1 1 1  -18  -18   33 o   32.242   11.504   14.949   10.731   0.0000   0.0000   14.949   10.731  ?   ?    32.242   11.504 0.000000 11.50352 
1 1 1  -18  -18   34 o   38.627   11.419   22.727   10.816   0.0000   0.0000   22.727   10.816  ?   ?    38.627   11.419 0.000000 11.41926 
1 1 1  -18  -17    1 o  839.823   28.701  8309.11  551.762   0.0000   0.0000  8309.11  551.762  ?   ?   839.823   28.701 0.000000 28.70146 
1 1 1  -18  -17    2 f  274.031   12.755  867.583   79.904   0.0000   0.0000  867.583   79.904  ?   ?   274.031   12.755 0.000000 12.75451 
1 1 1  -18  -17    3 o  369.827   10.379  1575.66   87.909  1580.48  122.179  1570.48  126.583  369.523   14.451  368.204   15.028 1.318695 20.84868 
1 1 1  -18  -17    4 o  224.180   8.1755  578.513   41.945  562.018   57.162  597.757   61.741  220.520   11.346  227.351   11.888 -6.831436 16.43274 
1 1 1  -18  -17    5 o  117.644   7.5647  159.737   20.293  144.884   27.084  178.750   30.643  111.609   10.717  124.050   10.886 -12.44063 15.27582 
1 1 1  -18  -17    6 o  273.663   8.7468  862.865   54.803   0.0000   0.0000  862.865   54.803  ?   ?   273.663   8.7468 0.000000 8.746810 
1 1 1  -18  -17    7 o   58.448   9.4798   40.362   12.267   0.0000   0.0000   40.362   12.267  ?   ?    58.448   9.4798 0.000000 9.479792 
1 1 1  -18  -17    8 o  401.173   15.055  1875.19  138.210   0.0000   0.0000  1875.19  138.210  ?   ?   401.173   15.055 0.000000 15.05499 
1 1 1  -18  -17    9 o   24.945   8.6830   6.3978   6.0858   0.0000   0.0000   6.3978   6.0858  ?   ?    24.945   8.6830 0.000000 8.683046 
1 1 1  -18  -17   10 o  120.800   7.0552  168.497   19.453   0.0000   0.0000  168.497   19.453  ?   ?   120.800   7.0552 0.000000 7.055174 
1 1 1  -18  -17   11 o  202.829   7.6938  474.703   35.709   0.0000   0.0000  474.703   35.709  ?   ?   202.829   7.6938 0.000000 7.693788 
1 1 1  -18  -17   12 o  312.626   9.2648  1130.86   66.326   0.0000   0.0000  1130.86   66.326  ?   ?   312.626   9.2648 0.000000 9.264789 
1 1 1  -18  -17   13 o  331.551   9.6889  1274.15   73.563   0.0000   0.0000  1274.15   73.563  ?   ?   331.551   9.6889 0.000000 9.688885 
1 1 1  -18  -17   14 o  180.878   7.3748  378.124   30.516   0.0000   0.0000  378.124   30.516  ?   ?   180.878   7.3748 0.000000 7.374758 
1 1 1  -18  -17   16 o  142.036   12.114  237.765   39.068   0.0000   0.0000  237.765   39.068  ?   ?   142.036   12.114 0.000000 12.11398 
1 1 1  -18  -17   17 o  118.508   7.3332  162.934   19.825   0.0000   0.0000  162.934   19.825  ?   ?   118.508   7.3332 0.000000 7.333247 
1 1 1  -18  -17   18 o  100.125   7.5714  116.690   17.250   0.0000   0.0000  116.690   17.250  ?   ?   100.125   7.5714 0.000000 7.571421 
1 1 1  -18  -17   19 f  100.396   7.9065  117.636   18.050   0.0000   0.0000  117.636   18.050  ?   ?   100.396   7.9065 0.000000 7.906456 
1 1 1  -18  -17   20 o  213.273   10.631  535.245   51.812   0.0000   0.0000  535.245   51.812  ?   ?   213.273   10.631 0.000000 10.63085 
1 1 1  -18  -17   21 o   39.376   12.596   18.237   12.849   0.0000   0.0000   18.237   12.849  ?   ?    39.376   12.596 0.000000 12.59641 
1 1 1  -18  -17   22 o   65.662   9.7774   51.837   14.269   0.0000   0.0000   51.837   14.269  ?   ?    65.662   9.7774 0.000000 9.777363 
1 1 1  -18  -17   23 f  164.012   7.8802  316.044   29.542   0.0000   0.0000  316.044   29.542  ?   ?   164.012   7.8802 0.000000 7.880250 
1 1 1  -18  -17   24 o   23.486   9.9368   1.0985   9.2260   0.0000   0.0000   1.0985   9.2260  ?   ?    23.486   9.9368 0.000000 9.936773 
1 1 1  -18  -17   25 o   64.807   17.989   58.701   27.670   0.0000   0.0000   58.701   27.670  ?   ?    64.807   17.989 0.000000 17.98934 
1 1 1  -18  -17   26 o   80.046   9.2071   78.357   16.588   0.0000   0.0000   78.357   16.588  ?   ?    80.046   9.2071 0.000000 9.207128 
1 1 1  -18  -17   27 o   24.375   11.878 -31.5619   21.446   0.0000   0.0000 -31.5619   21.446  ?   ?    24.375   11.878 0.000000 11.87787 
1 1 1  -18  -17   28 o   43.023   16.779   23.896   23.877   0.0000   0.0000   23.896   23.877  ?   ?    43.023   16.779 0.000000 16.77875 
1 1 1  -18  -17   29 o  117.044   8.0691  168.559   21.518   0.0000   0.0000  168.559   21.518  ?   ?   117.044   8.0691 0.000000 8.069108 
1 1 1  -18  -17   30 o   33.503   12.169   14.394   12.073   0.0000   0.0000   14.394   12.073  ?   ?    33.503   12.169 0.000000 12.16942 
1 1 1  -18  -17   31 o   72.455   10.273   69.605   16.585   0.0000   0.0000   69.605   16.585  ?   ?    72.455   10.273 0.000000 10.27269 
1 1 1  -18  -17   32 o   23.826   9.7004   4.6901   8.3276   0.0000   0.0000   4.6901   8.3276  ?   ?    23.826   9.7004 0.000000 9.700361 
1 1 1  -18  -17   33 o   38.432   11.196   21.512   10.463   0.0000   0.0000   21.512   10.463  ?   ?    38.432   11.196 0.000000 11.19571 
1 1 1  -18  -17   34 o   20.641   9.1968  -0.2547   8.8009   0.0000   0.0000  -0.2547   8.8009  ?   ?    20.641   9.1968 0.000000 9.196786 
1 1 1  -18  -16    1 o  235.260   11.953  638.540   64.252   0.0000   0.0000  638.540   64.252  ?   ?   235.260   11.953 0.000000 11.95256 
1 1 1  -18  -16    2 o  344.279   14.262  1369.47  112.320   0.0000   0.0000  1369.47  112.320  ?   ?   344.279   14.262 0.000000 14.26228 
1 1 1  -18  -16    3 o  304.198   13.465  1069.39   93.668   0.0000   0.0000  1069.39   93.668  ?   ?   304.198   13.465 0.000000 13.46519 
1 1 1  -18  -16    4 o  158.090   7.6461  287.786   27.628  298.348   37.023  274.513   41.504  160.702   10.101  153.887   11.856 6.815231 15.57552 
1 1 1  -18  -16    5 o  711.374   17.125  5874.65  279.274  5639.78  392.653  6115.12  397.294  691.828   24.798  720.991   24.071 -29.16248 34.55923 
1 1 1  -18  -16    6 o   42.069   11.344   21.099   11.188   31.113   14.057   3.7877   18.482   50.906   12.204   34.592   14.307 16.31398 18.80467 
1 1 1  -18  -16    7 o  171.527   7.4090  338.866   29.065   0.0000   0.0000  338.866   29.065  ?   ?   171.527   7.4090 0.000000 7.408977 
1 1 1  -18  -16    8 o  144.217   9.3419  240.645   30.719   0.0000   0.0000  240.645   30.719  ?   ?   144.217   9.3419 0.000000 9.341905 
1 1 1  -18  -16    9 o  270.739   11.656  849.367   72.175   0.0000   0.0000  849.367   72.175  ?   ?   270.739   11.656 0.000000 11.65621 
1 1 1  -18  -16   10 o   98.978   7.1339  113.290   16.078   0.0000   0.0000  113.290   16.078  ?   ?    98.978   7.1339 0.000000 7.133911 
1 1 1  -18  -16   11 o  360.052   10.126  1499.42   83.498   0.0000   0.0000  1499.42   83.498  ?   ?   360.052   10.126 0.000000 10.12612 
1 1 1  -18  -16   12 o  263.879   8.5499  804.290   51.653   0.0000   0.0000  804.290   51.653  ?   ?   263.879   8.5499 0.000000 8.549907 
1 1 1  -18  -16   13 o  192.246   7.6683  426.835   33.727   0.0000   0.0000  426.835   33.727  ?   ?   192.246   7.6683 0.000000 7.668281 
1 1 1  -18  -16   15 o  249.078   8.0649  717.623   45.990   0.0000   0.0000  717.623   45.990  ?   ?   249.078   8.0649 0.000000 8.064948 
1 1 1  -18  -16   16 o  221.554   12.604  576.536   63.750   0.0000   0.0000  576.536   63.750  ?   ?   221.554   12.604 0.000000 12.60363 
1 1 1  -18  -16   17 o  268.879   13.486  852.669   82.858   0.0000   0.0000  852.669   82.858  ?   ?   268.879   13.486 0.000000 13.48552 
1 1 1  -18  -16   18 o  254.953   8.6237  754.802   50.330   0.0000   0.0000  754.802   50.330  ?   ?   254.953   8.6237 0.000000 8.623684 
1 1 1  -18  -16   19 o  126.236   7.4164  185.079   21.368   0.0000   0.0000  185.079   21.368  ?   ?   126.236   7.4164 0.000000 7.416351 
1 1 1  -18  -16   20 o  223.400   10.617  586.209   54.218   0.0000   0.0000  586.209   54.218  ?   ?   223.400   10.617 0.000000 10.61716 
1 1 1  -18  -16   21 o   36.543   13.281   13.472   14.381   0.0000   0.0000   13.472   14.381  ?   ?    36.543   13.281 0.000000 13.28087 
1 1 1  -18  -16   22 o  117.530   9.6827  163.389   25.857   0.0000   0.0000  163.389   25.857  ?   ?   117.530   9.6827 0.000000 9.682688 
1 1 1  -18  -16   23 o  118.609   7.5002  164.887   20.289   0.0000   0.0000  164.887   20.289  ?   ?   118.609   7.5002 0.000000 7.500226 
1 1 1  -18  -16   24 o   30.722   11.402   9.2743   10.690   0.0000   0.0000   9.2743   10.690  ?   ?    30.722   11.402 0.000000 11.40228 
1 1 1  -18  -16   25 o   70.307   9.3287   60.016   14.665   0.0000   0.0000   60.016   14.665  ?   ?    70.307   9.3287 0.000000 9.328740 
1 1 1  -18  -16   26 o   46.586   12.204   28.072   13.187   0.0000   0.0000   28.072   13.187  ?   ?    46.586   12.204 0.000000 12.20382 
1 1 1  -18  -16   27 o   92.485   8.1287  103.333   17.059   0.0000   0.0000  103.333   17.059  ?   ?    92.485   8.1287 0.000000 8.128748 
1 1 1  -18  -16   28 o   32.586   14.747  -3.4749   23.626   0.0000   0.0000  -3.4749   23.626  ?   ?    32.586   14.747 0.000000 14.74661 
1 1 1  -18  -16   29 o   28.355   13.106  -8.1206   20.013   0.0000   0.0000  -8.1206   20.013  ?   ?    28.355   13.106 0.000000 13.10625 
1 1 1  -18  -16   30 o  117.654   8.1464  171.425   21.837   0.0000   0.0000  171.425   21.837  ?   ?   117.654   8.1464 0.000000 8.146411 
1 1 1  -18  -16   31 o   20.570   9.2875  -2.6980   9.3081   0.0000   0.0000  -2.6980   9.3081  ?   ?    20.570   9.2875 0.000000 9.287548 
1 1 1  -18  -16   32 o   26.719   10.751   6.7601   10.094   0.0000   0.0000   6.7601   10.094  ?   ?    26.719   10.751 0.000000 10.75094 
1 1 1  -18  -16   33 o   23.733   10.054   3.4372   9.4636   0.0000   0.0000   3.4372   9.4636  ?   ?    23.733   10.054 0.000000 10.05357 
1 1 1  -18  -16   35 o   22.670   9.5687   3.4949   8.5219   0.0000   0.0000   3.4949   8.5219  ?   ?    22.670   9.5687 0.000000 9.568685 
1 1 1  -18  -15    1 o  474.003   12.246  2586.26  132.957  2492.86  186.781  2682.20  189.305  464.315   17.579  481.746   17.169 -17.43048 24.57243 
1 1 1  -18  -15    2 o  375.104   15.028  1625.11  128.961   0.0000   0.0000  1625.11  128.961  ?   ?   375.104   15.028 0.000000 15.02757 
1 1 1  -18  -15    3 o  186.310   11.298  400.864   48.026   0.0000   0.0000  400.864   48.026  ?   ?   186.310   11.298 0.000000 11.29759 
1 1 1  -18  -15    4 o  542.729   19.630  3425.21  243.832   0.0000   0.0000  3425.21  243.832  ?   ?   542.729   19.630 0.000000 19.63019 
1 1 1  -18  -15    5 o  186.885   7.8229  401.980   33.441  370.441   45.200  440.121   49.706  179.011   11.068  195.168   11.156 -16.15681 15.71539 
1 1 1  -18  -15    6 o  183.566   7.7955  387.957   32.730  390.501   44.226  384.877   48.665  183.832   10.539  182.328   11.705 1.504669 15.75015 
1 1 1  -18  -15    7 o  122.863   7.6689  174.197   21.492  169.210   28.293  181.001   33.047  120.751   10.320  124.707   11.696 -3.956177 15.59803 
1 1 1  -18  -15    8 o  108.166   7.1149  135.057   17.545   0.0000   0.0000  135.057   17.545  ?   ?   108.166   7.1149 0.000000 7.114924 
1 1 1  -18  -15    9 o  164.058   9.5321  311.258   35.695   0.0000   0.0000  311.258   35.695  ?   ?   164.058   9.5321 0.000000 9.532050 
1 1 1  -18  -15   10 o  140.187   9.2467  227.534   29.550   0.0000   0.0000  227.534   29.550  ?   ?   140.187   9.2467 0.000000 9.246714 
1 1 1  -18  -15   11 o  146.611   7.1083  247.886   23.820   0.0000   0.0000  247.886   23.820  ?   ?   146.611   7.1083 0.000000 7.108312 
1 1 1  -18  -15   12 o   97.335   7.1870  109.648   15.924   0.0000   0.0000  109.648   15.924  ?   ?    97.335   7.1870 0.000000 7.187040 
1 1 1  -18  -15   14 o   55.212   8.5203   36.012   10.438   0.0000   0.0000   36.012   10.438  ?   ?    55.212   8.5203 0.000000 8.520301 
1 1 1  -18  -15   15 o   59.711   7.5939   41.790   10.160   0.0000   0.0000   41.790   10.160  ?   ?    59.711   7.5939 0.000000 7.593923 
1 1 1  -18  -15   16 o  327.288   9.4116  1242.64   70.541   0.0000   0.0000  1242.64   70.541  ?   ?   327.288   9.4116 0.000000 9.411639 
1 1 1  -18  -15   17 o  138.171   12.143  224.874   38.071   0.0000   0.0000  224.874   38.071  ?   ?   138.171   12.143 0.000000 12.14261 
1 1 1  -18  -15   18 o  254.393   13.285  763.375   77.209   0.0000   0.0000  763.375   77.209  ?   ?   254.393   13.285 0.000000 13.28529 
1 1 1  -18  -15   19 o  129.062   7.3089  193.231   21.536   0.0000   0.0000  193.231   21.536  ?   ?   129.062   7.3089 0.000000 7.308866 
1 1 1  -18  -15   20 o  123.027   7.0567  175.671   19.819   0.0000   0.0000  175.671   19.819  ?   ?   123.027   7.0567 0.000000 7.056676 
1 1 1  -18  -15   21 o  211.075   8.1415  518.531   39.321   0.0000   0.0000  518.531   39.321  ?   ?   211.075   8.1415 0.000000 8.141491 
1 1 1  -18  -15   22 o   40.224   13.486   18.516   14.653   0.0000   0.0000   18.516   14.653  ?   ?    40.224   13.486 0.000000 13.48620 
1 1 1  -18  -15   23 o  146.811   9.6370  255.025   32.255   0.0000   0.0000  255.025   32.255  ?   ?   146.811   9.6370 0.000000 9.636971 
1 1 1  -18  -15   24 o   76.227   8.6282   69.252   14.813   0.0000   0.0000   69.252   14.813  ?   ?    76.227   8.6282 0.000000 8.628236 
1 1 1  -18  -15   25 o   24.019   10.244   0.6810   9.9405   0.0000   0.0000   0.6810   9.9405  ?   ?    24.019   10.244 0.000000 10.24389 
1 1 1  -18  -15   26 o  153.910   7.8746  281.519   27.692   0.0000   0.0000  281.519   27.692  ?   ?   153.910   7.8746 0.000000 7.874642 
1 1 1  -18  -15   27 o  101.273   8.3979  123.748   19.322   0.0000   0.0000  123.748   19.322  ?   ?   101.273   8.3979 0.000000 8.397935 
1 1 1  -18  -15   28 o  107.969   7.8331  140.610   19.256   0.0000   0.0000  140.610   19.256  ?   ?   107.969   7.8331 0.000000 7.833090 
1 1 1  -18  -15   29 o   43.285   16.666   24.843   23.329   0.0000   0.0000   24.843   23.329  ?   ?    43.285   16.666 0.000000 16.66570 
1 1 1  -18  -15   30 o   63.478   18.225   65.468   27.912   0.0000   0.0000   65.468   27.912  ?   ?    63.478   18.225 0.000000 18.22501 
1 1 1  -18  -15   31 o   15.112   7.4557 -18.2955   9.2999   0.0000   0.0000 -18.2955   9.2999  ?   ?    15.112   7.4557 0.000000 7.455732 
1 1 1  -18  -15   32 o   36.488   11.709   18.419   11.097   0.0000   0.0000   18.419   11.097  ?   ?    36.488   11.709 0.000000 11.70937 
1 1 1  -18  -15   34 o   24.238   9.9186   5.1841   8.7611   0.0000   0.0000   5.1841   8.7611  ?   ?    24.238   9.9186 0.000000 9.918628 
1 1 1  -18  -15   35 o   20.281   8.9562   0.0553   8.1637   0.0000   0.0000   0.0553   8.1637  ?   ?    20.281   8.9562 0.000000 8.956164 
1 1 1  -18  -14    1 o  189.842   7.6565  414.269   33.253  364.254   45.653  470.788   48.531  177.678   11.266  202.162   10.508 -24.48441 15.40603 
1 1 1  -18  -14    2 o  486.715   12.505  2727.05  139.412  2691.65  195.987  2763.32  198.350  482.490   17.749  488.885   17.727 -6.394958 25.08586 
1 1 1  -18  -14    3 o  792.548   27.050  7348.74  490.736   0.0000   0.0000  7348.74  490.736  ?   ?   792.548   27.050 0.000000 27.04953 
1 1 1  -18  -14    4 o  209.980   11.586  508.980   55.553   0.0000   0.0000  508.980   55.553  ?   ?   209.980   11.586 0.000000 11.58552 
1 1 1  -18  -14    5 f  410.248   11.091  1938.79  104.216  1904.84  145.486  1974.57  149.356  405.631   15.675  412.966   15.806 -7.335022 22.26043 
1 1 1  -18  -14    6 o   70.499   8.2360   57.893   13.060   58.253   16.730   57.331   20.896   70.340   10.713   69.286   13.642 1.054108 17.34547 
1 1 1  -18  -14    7 o  235.041   8.3084  635.964   44.697  611.291   61.158  664.252   65.485  229.949   11.640  239.673   11.956 -9.723495 16.68635 
1 1 1  -18  -14    8 o  257.527   8.5894  763.837   50.638  758.922   69.817  769.292   73.556  256.128   11.923  257.762   12.485 -1.634033 17.26390 
1 1 1  -18  -14    9 o   23.523   9.2571   3.5921   7.3233   0.0000   0.0000   3.5921   7.3233  ?   ?    23.523   9.2571 0.000000 9.257104 
1 1 1  -18  -14   10 o  283.635   12.013  932.133   77.932   0.0000   0.0000  932.133   77.932  ?   ?   283.635   12.013 0.000000 12.01272 
1 1 1  -18  -14   11 o  153.013   9.3309  270.970   32.575   0.0000   0.0000  270.970   32.575  ?   ?   153.013   9.3309 0.000000 9.330885 
1 1 1  -18  -14   12 o  186.075   11.714  402.578   49.713   0.0000   0.0000  402.578   49.713  ?   ?   186.075   11.714 0.000000 11.71366 
1 1 1  -18  -14   13 o  345.222   9.7407  1378.45   77.011   0.0000   0.0000  1378.45   77.011  ?   ?   345.222   9.7407 0.000000 9.740685 
1 1 1  -18  -14   14 o  297.254   8.9489  1021.63   60.912   0.0000   0.0000  1021.63   60.912  ?   ?   297.254   8.9489 0.000000 8.948915 
1 1 1  -18  -14   15 o  245.750   12.788  706.379   71.798   0.0000   0.0000  706.379   71.798  ?   ?   245.750   12.788 0.000000 12.78838 
1 1 1  -18  -14   16 o   42.023   9.6336   21.272   9.0820   0.0000   0.0000   21.272   9.0820  ?   ?    42.023   9.6336 0.000000 9.633595 
1 1 1  -18  -14   17 o  418.139   11.257  2038.50  107.806   0.0000   0.0000  2038.50  107.806  ?   ?   418.139   11.257 0.000000 11.25688 
1 1 1  -18  -14   18 o  391.118   16.345  1821.97  146.230   0.0000   0.0000  1821.97  146.230  ?   ?   391.118   16.345 0.000000 16.34505 
1 1 1  -18  -14   19 o  262.047   13.439  811.234   80.463   0.0000   0.0000  811.234   80.463  ?   ?   262.047   13.439 0.000000 13.43915 
1 1 1  -18  -14   20 o   70.410   7.6100   58.054   12.088   0.0000   0.0000   58.054   12.088  ?   ?    70.410   7.6100 0.000000 7.609974 
1 1 1  -18  -14   21 o  173.277   7.4260  348.487   29.430   0.0000   0.0000  348.487   29.430  ?   ?   173.277   7.4260 0.000000 7.425978 
1 1 1  -18  -14   22 o  267.118   8.9388  834.007   54.660   0.0000   0.0000  834.007   54.660  ?   ?   267.118   8.9388 0.000000 8.938831 
1 1 1  -18  -14   23 o   72.070   11.275   62.954   18.018   0.0000   0.0000   62.954   18.018  ?   ?    72.070   11.275 0.000000 11.27518 
1 1 1  -18  -14   24 o  111.839   9.6402  148.954   24.475   0.0000   0.0000  148.954   24.475  ?   ?   111.839   9.6402 0.000000 9.640159 
1 1 1  -18  -14   25 o   96.919   7.8311  111.163   17.251   0.0000   0.0000  111.163   17.251  ?   ?    96.919   7.8311 0.000000 7.831100 
1 1 1  -18  -14   26 o   57.483   10.103   40.839   12.828   0.0000   0.0000   40.839   12.828  ?   ?    57.483   10.103 0.000000 10.10326 
1 1 1  -18  -14   27 o  144.795   7.7937  249.962   25.775   0.0000   0.0000  249.962   25.775  ?   ?   144.795   7.7937 0.000000 7.793675 
1 1 1  -18  -14   28 o  125.218   7.9678  188.660   22.753   0.0000   0.0000  188.660   22.753  ?   ?   125.218   7.9678 0.000000 7.967803 
1 1 1  -18  -14   29 o   70.885   9.4508   62.816   14.975   0.0000   0.0000   62.816   14.975  ?   ?    70.885   9.4508 0.000000 9.450762 
1 1 1  -18  -14   30 o   59.106   18.367   56.311   27.503   0.0000   0.0000   56.311   27.503  ?   ?    59.106   18.367 0.000000 18.36661 
1 1 1  -18  -14   31 o   35.000   14.754   11.336   20.220   0.0000   0.0000   11.336   20.220  ?   ?    35.000   14.754 0.000000 14.75421 
1 1 1  -18  -14   32 o   51.366   17.426   44.239   24.465   0.0000   0.0000   44.239   24.465  ?   ?    51.366   17.426 0.000000 17.42645 
1 1 1  -18  -14   33 o   51.716   11.593   37.566   13.403   0.0000   0.0000   37.566   13.403  ?   ?    51.716   11.593 0.000000 11.59284 
1 1 1  -18  -14   34 o   46.076   11.768   30.921   12.473   0.0000   0.0000   30.921   12.473  ?   ?    46.076   11.768 0.000000 11.76805 
1 1 1  -18  -14   35 o   43.814   10.763   27.365   10.731   0.0000   0.0000   27.365   10.731  ?   ?    43.814   10.763 0.000000 10.76308 
1 1 1  -18  -13    1 o  238.009   8.1906  650.884   44.623  646.020   62.368  655.985   63.873  236.838   11.522  238.643   11.711 -1.805405 16.42857 
1 1 1  -18  -13    2 o  298.463   9.1107  1023.76   62.263  960.181   87.013  1090.46   89.131  288.613   13.186  307.673   12.664 -19.05981 18.28262 
1 1 1  -18  -13    3 o  236.818   8.2328  644.638   44.627  632.920   61.909  657.313   64.388  234.332   11.560  238.788   11.799 -4.456284 16.51828 
1 1 1  -18  -13    4 o  488.908   17.974  2767.61  201.111   0.0000   0.0000  2767.61  201.111  ?   ?   488.908   17.974 0.000000 17.97419 
1 1 1  -18  -13    5 o  260.528   12.559  783.625   74.789   0.0000   0.0000  783.625   74.789  ?   ?   260.528   12.559 0.000000 12.55920 
1 1 1  -18  -13    6 o  283.727   13.046  930.264   84.626   0.0000   0.0000  930.264   84.626  ?   ?   283.727   13.046 0.000000 13.04567 
1 1 1  -18  -13    7 o  108.711   7.7778  136.485   19.255  136.883   25.250  135.932   29.766  108.568   10.267  107.890   12.252 0.6786423 15.98492 
1 1 1  -18  -13    8 o  222.215   8.1871  568.522   41.635  573.249   56.879  563.065   61.110  222.714   11.176  220.561   12.133 2.153885 16.49583 
1 1 1  -18  -13    9 o  217.753   8.1459  546.130   40.592  550.216   55.318  541.364   59.748  218.119   11.099  216.170   12.105 1.948517 16.42352 
1 1 1  -18  -13   10 o  335.919   13.337  1308.90  102.504   0.0000   0.0000  1308.90  102.504  ?   ?   335.919   13.337 0.000000 13.33742 
1 1 1  -18  -13   12 o  478.639   17.322  2685.74  189.754   0.0000   0.0000  2685.74  189.754  ?   ?   478.639   17.322 0.000000 17.32209 
1 1 1  -18  -13   13 o   97.214   7.1405  109.350   15.802   0.0000   0.0000  109.350   15.802  ?   ?    97.214   7.1405 0.000000 7.140509 
1 1 1  -18  -13   14 o   37.503   9.3542   16.886   8.0149   0.0000   0.0000   16.886   8.0149  ?   ?    37.503   9.3542 0.000000 9.354233 
1 1 1  -18  -13   15 o  200.877   12.066  471.038   55.308   0.0000   0.0000  471.038   55.308  ?   ?   200.877   12.066 0.000000 12.06605 
1 1 1  -18  -13   16 o   23.241   8.9078   4.2186   6.6442   0.0000   0.0000   4.2186   6.6442  ?   ?    23.241   8.9078 0.000000 8.907814 
1 1 1  -18  -13   17 o   85.076   7.4677   84.161   14.417   0.0000   0.0000   84.161   14.417  ?   ?    85.076   7.4677 0.000000 7.467714 
1 1 1  -18  -13   18 o  282.320   8.7527  923.731   56.579   0.0000   0.0000  923.731   56.579  ?   ?   282.320   8.7527 0.000000 8.752693 
1 1 1  -18  -13   19 o   78.236   14.318   74.329   24.734   0.0000   0.0000   74.329   24.734  ?   ?    78.236   14.318 0.000000 14.31833 
1 1 1  -18  -13   20 o  117.594   12.695  164.452   33.682   0.0000   0.0000  164.452   33.682  ?   ?   117.594   12.695 0.000000 12.69532 
1 1 1  -18  -13   21 f  291.000   8.7590  985.160   58.365   0.0000   0.0000  985.160   58.365  ?   ?   291.000   8.7590 0.000000 8.758954 
1 1 1  -18  -13   22 o   93.018   7.2099  100.876   15.254   0.0000   0.0000  100.876   15.254  ?   ?    93.018   7.2099 0.000000 7.209915 
1 1 1  -18  -13   23 o  118.199   7.6524  163.218   20.624   0.0000   0.0000  163.218   20.624  ?   ?   118.199   7.6524 0.000000 7.652401 
1 1 1  -18  -13   24 o   82.510   10.518   81.945   19.443   0.0000   0.0000   81.945   19.443  ?   ?    82.510   10.518 0.000000 10.51771 
1 1 1  -18  -13   25 o   86.906   10.184   91.212   19.904   0.0000   0.0000   91.212   19.904  ?   ?    86.906   10.184 0.000000 10.18360 
1 1 1  -18  -13   26 o   96.165   8.0274  109.953   17.535   0.0000   0.0000  109.953   17.535  ?   ?    96.165   8.0274 0.000000 8.027384 
1 1 1  -18  -13   27 o  100.918   8.0900  121.841   18.559   0.0000   0.0000  121.841   18.559  ?   ?   100.918   8.0900 0.000000 8.090021 
1 1 1  -18  -13   28 o  117.197   8.1035  165.166   21.637   0.0000   0.0000  165.166   21.637  ?   ?   117.197   8.1035 0.000000 8.103451 
1 1 1  -18  -13   29 o   38.192   11.965   18.895   11.647   0.0000   0.0000   18.895   11.647  ?   ?    38.192   11.965 0.000000 11.96502 
1 1 1  -18  -13   30 o   21.923   9.7225  -1.6228   9.7201   0.0000   0.0000  -1.6228   9.7201  ?   ?    21.923   9.7225 0.000000 9.722464 
1 1 1  -18  -13   31 o   53.250   18.244   46.602   26.826   0.0000   0.0000   46.602   26.826  ?   ?    53.250   18.244 0.000000 18.24398 
1 1 1  -18  -13   33 o   48.214   10.319   31.295   11.061   0.0000   0.0000   31.295   11.061  ?   ?    48.214   10.319 0.000000 10.31905 
1 1 1  -18  -13   34 o   21.499   9.2708   1.3845   8.3100   0.0000   0.0000   1.3845   8.3100  ?   ?    21.499   9.2708 0.000000 9.270799 
1 1 1  -18  -13   35 o   57.389   11.062   46.336   14.025   0.0000   0.0000   46.336   14.025  ?   ?    57.389   11.062 0.000000 11.06183 
1 1 1  -18  -12    1 o  526.241   13.269  3185.47  159.951  3273.00  225.619  3097.02  226.795  532.545   18.509  517.891   19.136 14.65393 26.62243 
1 1 1  -18  -12    2 o  191.647   7.6911  422.128   33.722  404.171   46.591  441.885   48.870  187.259   10.900  195.826   10.930 -8.567230 15.43603 
1 1 1  -18  -12    3 o  187.186   7.6619  402.790   32.809  374.618   45.226  434.083   47.666  180.221   10.999  194.071   10.756 -13.85023 15.38429 
1 1 1  -18  -12    4 o  435.703   16.504  2193.55  164.550   0.0000   0.0000  2193.55  164.550  ?   ?   435.703   16.504 0.000000 16.50422 
1 1 1  -18  -12    5 o  488.038   17.979  2758.78  200.801   0.0000   0.0000  2758.78  200.801  ?   ?   488.038   17.979 0.000000 17.97864 
1 1 1  -18  -12    6 o  146.066   11.194  246.974   37.196   0.0000   0.0000  246.974   37.196  ?   ?   146.066   11.194 0.000000 11.19361 
1 1 1  -18  -12    7 o  252.844   8.5305  735.611   49.374  729.219   67.993  742.742   71.816  251.295   11.836  253.530   12.394 -2.234818 17.13765 
1 1 1  -18  -12    8 o  457.495   11.984  2415.46  125.581  2304.31  175.605  2531.80  179.662  445.222   17.238  466.868   16.814 -21.64655 24.08019 
1 1 1  -18  -12    9 o  245.543   8.4644  694.286   47.575  647.243   65.205  747.835   69.568  236.495   12.067  254.271   11.968 -17.77657 16.99565 
1 1 1  -18  -12   10 o  156.940   7.6621  283.891   27.483  285.160   36.854  282.300   41.251  156.943   10.300  155.938   11.623 1.004166 15.53028 
1 1 1  -18  -12   11 o  279.999   11.954  908.058   76.557   0.0000   0.0000  908.058   76.557  ?   ?   279.999   11.954 0.000000 11.95444 
1 1 1  -18  -12   12 o  249.487   11.228  720.937   64.055   0.0000   0.0000  720.937   64.055  ?   ?   249.487   11.228 0.000000 11.22848 
1 1 1  -18  -12   13 o  192.886   9.9973  430.805   44.055   0.0000   0.0000  430.805   44.055  ?   ?   192.886   9.9973 0.000000 9.997313 
1 1 1  -18  -12   14 o   68.534   7.6465   54.769   11.809   0.0000   0.0000   54.769   11.809  ?   ?    68.534   7.6465 0.000000 7.646462 
1 1 1  -18  -12   15 o   59.637   8.4655   41.849   11.249   0.0000   0.0000   41.849   11.249  ?   ?    59.637   8.4655 0.000000 8.465452 
1 1 1  -18  -12   16 o  327.632   9.5108  1243.28   71.358   0.0000   0.0000  1243.28   71.358  ?   ?   327.632   9.5108 0.000000 9.510793 
1 1 1  -18  -12   17 o  171.184   7.3927  338.650   28.943   0.0000   0.0000  338.650   28.943  ?   ?   171.184   7.3927 0.000000 7.392657 
1 1 1  -18  -12   18 o  150.360   7.0413  261.318   24.203   0.0000   0.0000  261.318   24.203  ?   ?   150.360   7.0413 0.000000 7.041264 
1 1 1  -18  -12   19 o  125.484   12.365  185.972   35.109   0.0000   0.0000  185.972   35.109  ?   ?   125.484   12.365 0.000000 12.36520 
1 1 1  -18  -12   20 o  189.738   12.444  424.271   53.829   0.0000   0.0000  424.271   53.829  ?   ?   189.738   12.444 0.000000 12.44425 
1 1 1  -18  -12   21 o   41.489   15.434   16.381   19.607   0.0000   0.0000   16.381   19.607  ?   ?    41.489   15.434 0.000000 15.43382 
1 1 1  -18  -12   22 o  198.095   7.7074  455.901   34.934   0.0000   0.0000  455.901   34.934  ?   ?   198.095   7.7074 0.000000 7.707365 
1 1 1  -18  -12   23 o  102.884   7.1997  123.431   16.874   0.0000   0.0000  123.431   16.874  ?   ?   102.884   7.1997 0.000000 7.199671 
1 1 1  -18  -12   24 o  121.538   7.6493  172.917   21.204   0.0000   0.0000  172.917   21.204  ?   ?   121.538   7.6493 0.000000 7.649250 
1 1 1  -18  -12   25 o  186.718   10.062  415.753   42.911   0.0000   0.0000  415.753   42.911  ?   ?   186.718   10.062 0.000000 10.06219 
1 1 1  -18  -12   26 o   99.147   9.7051  118.426   21.776   0.0000   0.0000  118.426   21.776  ?   ?    99.147   9.7051 0.000000 9.705108 
1 1 1  -18  -12   27 o   93.892   8.0587  105.299   17.178   0.0000   0.0000  105.299   17.178  ?   ?    93.892   8.0587 0.000000 8.058681 
1 1 1  -18  -12   28 o   47.110   11.879   28.743   12.824   0.0000   0.0000   28.743   12.824  ?   ?    47.110   11.879 0.000000 11.87915 
1 1 1  -18  -12   29 o   46.260   11.971   28.153   12.792   0.0000   0.0000   28.153   12.792  ?   ?    46.260   11.971 0.000000 11.97129 
1 1 1  -18  -12   30 o   29.611   11.466   8.6743   11.088   0.0000   0.0000   8.6743   11.088  ?   ?    29.611   11.466 0.000000 11.46552 
1 1 1  -18  -12   31 o   31.676   13.845   3.6920   19.057   0.0000   0.0000   3.6920   19.057  ?   ?    31.676   13.845 0.000000 13.84520 
1 1 1  -18  -12   32 o   92.622   17.398  132.688   35.585   0.0000   0.0000  132.688   35.585  ?   ?    92.622   17.398 0.000000 17.39767 
1 1 1  -18  -12   33 o   35.845   15.029   14.025   20.804   0.0000   0.0000   14.025   20.804  ?   ?    35.845   15.029 0.000000 15.02920 
1 1 1  -18  -12   34 o   35.730   11.161   17.837   10.142   0.0000   0.0000   17.837   10.142  ?   ?    35.730   11.161 0.000000 11.16077 
1 1 1  -18  -12   35 o   46.591   10.419   30.040   10.849   0.0000   0.0000   30.040   10.849  ?   ?    46.591   10.419 0.000000 10.41887 
1 1 1  -18  -11    1 o  428.869   11.369  2113.81  111.672  2142.12  157.400  2085.12  158.461  431.186   15.951  425.356   16.281 5.829285 22.79254 
1 1 1  -18  -11    2 o  216.551   7.9131  538.797   39.217  527.328   54.819  550.821   56.128  213.972   11.215  218.697   11.233 -4.725449 15.87298 
1 1 1  -18  -11    3 o  188.757   7.6087  409.506   32.857  414.008   45.761  404.716   47.205  189.555   10.573  187.365   11.039 2.190598 15.28537 
1 1 1  -18  -11    4 o  582.443   14.414  3906.44  192.456  3976.26  271.376  3835.79  272.980  585.978   20.232  575.377   20.730 10.60144 28.96645 
1 1 1  -18  -11    5 o  606.616   21.341  4272.88  296.310   0.0000   0.0000  4272.88  296.310  ?   ?   606.616   21.341 0.000000 21.34076 
1 1 1  -18  -11    6 o  575.233   20.479  3845.27  269.630   0.0000   0.0000  3845.27  269.630  ?   ?   575.233   20.479 0.000000 20.47946 
1 1 1  -18  -11    7 o  206.374   11.539  491.944   54.376   0.0000   0.0000  491.944   54.376  ?   ?   206.374   11.539 0.000000 11.53942 
1 1 1  -18  -11    8 o  539.964   13.624  3368.78  168.508  3308.80  236.617  3430.50  240.032  532.957   19.399  542.717   19.324 -9.759155 27.38110 
1 1 1  -18  -11    9 o  384.309   10.657  1702.88   93.797  1647.89  130.752  1761.17  134.630  376.915   15.163  389.694   15.099 -12.77838 21.39853 
1 1 1  -18  -11   10 o   22.365   9.9840  -4.3840   10.424  -4.3840   10.424   0.0000   0.0000   22.365   9.9840  ?   ?  0.000000 9.984014 
1 1 1  -18  -11   11 o  240.361   8.4306  665.725   46.382  622.000   63.543  715.590   67.858  231.687   12.005  248.563   11.944 -16.87544 16.93402 
1 1 1  -18  -11   12 o   14.829   6.6559  -2.2675   4.7015   0.0000   0.0000  -2.2675   4.7015  ?   ?    14.829   6.6559 0.000000 6.655872 
1 1 1  -18  -11   13 o  160.084   9.5301  296.660   34.815   0.0000   0.0000  296.660   34.815  ?   ?   160.084   9.5301 0.000000 9.530052 
1 1 1  -18  -11   14 o  248.365   8.3886  711.885   47.693   0.0000   0.0000  711.885   47.693  ?   ?   248.365   8.3886 0.000000 8.388566 
1 1 1  -18  -11   15 f  206.784   7.7739  493.497   36.786   0.0000   0.0000  493.497   36.786  ?   ?   206.784   7.7739 0.000000 7.773910 
1 1 1  -18  -11   16 o  190.948   7.6858  421.092   33.575   0.0000   0.0000  421.092   33.575  ?   ?   190.948   7.6858 0.000000 7.685781 
1 1 1  -18  -11   17 o  301.359   8.9726  1051.17   61.918   0.0000   0.0000  1051.17   61.918  ?   ?   301.359   8.9726 0.000000 8.972623 
1 1 1  -18  -11   19 o  151.278   7.1131  264.638   24.599   0.0000   0.0000  264.638   24.599  ?   ?   151.278   7.1131 0.000000 7.113060 
1 1 1  -18  -11   20 o  261.554   8.5988  793.533   51.488   0.0000   0.0000  793.533   51.488  ?   ?   261.554   8.5988 0.000000 8.598832 
1 1 1  -18  -11   21 o  187.554   12.486  415.282   53.377   0.0000   0.0000  415.282   53.377  ?   ?   187.554   12.486 0.000000 12.48564 
1 1 1  -18  -11   22 o  135.640   12.578  218.945   38.666   0.0000   0.0000  218.945   38.666  ?   ?   135.640   12.578 0.000000 12.57807 
1 1 1  -18  -11   23 o   97.529   7.1525  110.871   15.880   0.0000   0.0000  110.871   15.880  ?   ?    97.529   7.1525 0.000000 7.152476 
1 1 1  -18  -11   24 o  191.325   7.5901  427.004   33.224   0.0000   0.0000  427.004   33.224  ?   ?   191.325   7.5901 0.000000 7.590082 
1 1 1  -18  -11   25 o   28.481   11.037   6.5940   10.281   0.0000   0.0000   6.5940   10.281  ?   ?    28.481   11.037 0.000000 11.03726 
1 1 1  -18  -11   26 o  151.785   9.5372  275.277   33.018   0.0000   0.0000  275.277   33.018  ?   ?   151.785   9.5372 0.000000 9.537174 
1 1 1  -18  -11   27 o  177.480   7.8592  373.181   31.897   0.0000   0.0000  373.181   31.897  ?   ?   177.480   7.8592 0.000000 7.859189 
1 1 1  -18  -11   28 o  163.605   13.818  344.082   51.343   0.0000   0.0000  344.082   51.343  ?   ?   163.605   13.818 0.000000 13.81836 
1 1 1  -18  -11   29 o   74.931   9.1129   68.979   15.332   0.0000   0.0000   68.979   15.332  ?   ?    74.931   9.1129 0.000000 9.112926 
1 1 1  -18  -11   30 o   50.897   16.723   37.703   22.560   0.0000   0.0000   37.703   22.560  ?   ?    50.897   16.723 0.000000 16.72338 
1 1 1  -18  -11   31 o   47.451   13.057   31.170   14.649   0.0000   0.0000   31.170   14.649  ?   ?    47.451   13.057 0.000000 13.05747 
1 1 1  -18  -11   32 o   26.093   10.769   4.6327   10.442   0.0000   0.0000   4.6327   10.442  ?   ?    26.093   10.769 0.000000 10.76918 
1 1 1  -18  -11   33 o   61.224   17.836   62.465   26.555   0.0000   0.0000   62.465   26.555  ?   ?    61.224   17.836 0.000000 17.83649 
1 1 1  -18  -11   34 o   55.151   9.6999   40.233   11.816   0.0000   0.0000   40.233   11.816  ?   ?    55.151   9.6999 0.000000 9.699880 
1 1 1  -18  -11   35 o   50.934   10.036   35.101   11.302   0.0000   0.0000   35.101   11.302  ?   ?    50.934   10.036 0.000000 10.03638 
1 1 1  -18  -10    1 o  611.509   14.942  4299.57  209.468  4130.43  295.627  4470.10  296.842  597.968   21.601  622.265   20.838 -24.29681 30.01427 
1 1 1  -18  -10    2 o  525.743   13.239  3178.84  159.432  3050.76  224.818  3308.42  226.128  514.101   19.109  535.524   18.447 -21.42303 26.56033 
1 1 1  -18  -10    3 o  186.049   7.5818  397.815   32.269  417.903   45.035  376.618   46.261  190.484   10.352  180.720   11.222 9.763824 15.26734 
1 1 1  -18  -10    4 o  220.651   7.9772  559.513   40.285  560.399   56.369  558.589   57.593  220.550   11.186  220.166   11.450 0.3840942 16.00699 
1 1 1  -18  -10    5 o  457.117   11.942  2404.91  125.038  2350.50  176.042  2460.31  177.630  450.955   17.060  461.436   16.820 -10.48090 23.95726 
1 1 1  -18  -10    6 o  212.414   11.554  520.617   56.050   0.0000   0.0000  520.617   56.050  ?   ?   212.414   11.554 0.000000 11.55409 
1 1 1  -18  -10    7 o  355.603   14.520  1461.72  118.122   0.0000   0.0000  1461.72  118.122  ?   ?   355.603   14.520 0.000000 14.52043 
1 1 1  -18  -10    8 o   91.454   11.926   97.980   24.408   0.0000   0.0000   97.980   24.408  ?   ?    91.454   11.926 0.000000 11.92602 
1 1 1  -18  -10    9 o  466.131   17.212  2525.24  183.607  2525.24  183.607   0.0000   0.0000  466.131   17.212  ?   ?  0.000000 17.21185 
1 1 1  -18  -10   10 o  149.296   7.5850  256.850   25.875  268.280   35.077  243.206   38.323  152.283   10.105  144.732   11.649 7.551865 15.42085 
1 1 1  -18  -10   11 o  270.418   8.8552  842.655   54.821  849.652   75.640  834.912   79.566  270.894   12.211  268.357   12.972 2.537415 17.81544 
1 1 1  -18  -10   12 o  415.765   16.382  2016.44  155.835   0.0000   0.0000  2016.44  155.835  ?   ?   415.765   16.382 0.000000 16.38203 
1 1 1  -18  -10   13 o  168.735   9.6493  329.438   37.169   0.0000   0.0000  329.438   37.169  ?   ?   168.735   9.6493 0.000000 9.649266 
1 1 1  -18  -10   14 o  171.647   9.7023  341.217   38.022   0.0000   0.0000  341.217   38.022  ?   ?   171.647   9.7023 0.000000 9.702255 
1 1 1  -18  -10   15 o  215.028   7.9312  533.566   39.029   0.0000   0.0000  533.566   39.029  ?   ?   215.028   7.9312 0.000000 7.931231 
1 1 1  -18  -10   16 o  110.800   7.0851  141.967   17.902   0.0000   0.0000  141.967   17.902  ?   ?   110.800   7.0851 0.000000 7.085061 
1 1 1  -18  -10   17 o  175.332   7.3858  355.013   29.620   0.0000   0.0000  355.013   29.620  ?   ?   175.332   7.3858 0.000000 7.385763 
1 1 1  -18  -10   18 o   24.505   8.9139   5.6822   6.4805   0.0000   0.0000   5.6822   6.4805  ?   ?    24.505   8.9139 0.000000 8.913891 
1 1 1  -18  -10   19 o  132.023   7.0991  201.625   21.407   0.0000   0.0000  201.625   21.407  ?   ?   132.023   7.0991 0.000000 7.099082 
1 1 1  -18  -10   20 f   33.022   9.8810   12.814   8.0600   0.0000   0.0000   12.814   8.0600  ?   ?    33.022   9.8810 0.000000 9.880961 
1 1 1  -18  -10   21 f  128.700   7.0489  191.907   20.718   0.0000   0.0000  191.907   20.718  ?   ?   128.700   7.0489 0.000000 7.048916 
1 1 1  -18  -10   22 o  150.883   12.396  269.849   42.499   0.0000   0.0000  269.849   42.499  ?   ?   150.883   12.396 0.000000 12.39597 
1 1 1  -18  -10   23 o   56.824   16.049   40.213   21.821   0.0000   0.0000   40.213   21.821  ?   ?    56.824   16.049 0.000000 16.04904 
1 1 1  -18  -10   24 o  101.893   7.1461  121.185   16.586   0.0000   0.0000  121.185   16.586  ?   ?   101.893   7.1461 0.000000 7.146126 
1 1 1  -18  -10   25 o  295.560   9.1472  1030.01   61.903   0.0000   0.0000  1030.01   61.903  ?   ?   295.560   9.1472 0.000000 9.147233 
1 1 1  -18  -10   26 o  146.805   7.5604  253.388   25.358   0.0000   0.0000  253.388   25.358  ?   ?   146.805   7.5604 0.000000 7.560381 
1 1 1  -18  -10   27 o  141.633   9.4468  240.876   30.497   0.0000   0.0000  240.876   30.497  ?   ?   141.633   9.4468 0.000000 9.446839 
1 1 1  -18  -10   28 o  153.268   7.7607  279.312   27.179   0.0000   0.0000  279.312   27.179  ?   ?   153.268   7.7607 0.000000 7.760707 
1 1 1  -18  -10   29 o   57.033   10.215   40.877   12.865   0.0000   0.0000   40.877   12.865  ?   ?    57.033   10.215 0.000000 10.21477 
1 1 1  -18  -10   31 o   33.760   11.616   14.224   10.879   0.0000   0.0000   14.224   10.879  ?   ?    33.760   11.616 0.000000 11.61629 
1 1 1  -18  -10   32 o   29.864   11.511   9.3515   11.139   0.0000   0.0000   9.3515   11.139  ?   ?    29.864   11.511 0.000000 11.51111 
1 1 1  -18  -10   33 o   38.479   11.795   20.240   11.390   0.0000   0.0000   20.240   11.390  ?   ?    38.479   11.795 0.000000 11.79542 
1 1 1  -18  -10   34 o   32.370   14.611   3.0717   23.020   0.0000   0.0000   3.0717   23.020  ?   ?    32.370   14.611 0.000000 14.61135 
1 1 1  -18  -10   35 o   43.032   10.815   25.731   10.655   0.0000   0.0000   25.731   10.655  ?   ?    43.032   10.815 0.000000 10.81485 
1 1 1  -18   -9    1 o  555.951   13.822  3551.65  176.162  3401.26  248.673  3703.14  249.590  542.948   20.013  566.700   19.240 -23.75214 27.76155 
1 1 1  -18   -9    2 o  275.975   8.7458  874.828   55.261  931.381   77.640  816.760   78.673  284.513   11.930  266.306   12.925 18.20767 17.58961 
1 1 1  -18   -9    3 o  343.173   9.8407  1353.13   77.337  1326.77  108.757  1380.08  109.997  339.391   14.009  346.168   13.889 -6.776489 19.72682 
1 1 1  -18   -9    4 o   67.674   8.0105   53.291   12.187   48.839   16.448   58.711   18.146   64.215   11.600   70.559   11.623 -6.343735 16.42088 
1 1 1  -18   -9    5 o  529.047   13.353  3222.97  161.820  3221.53  228.136  3224.44  229.566  527.718   18.888  527.929   19.000 -0.2105713 26.79087 
1 1 1  -18   -9    6 o  258.987   8.5658  771.134   50.786  763.676   70.861  779.011   72.824  257.352   12.045  259.901   12.257 -2.549377 17.18463 
1 1 1  -18   -9    7 o  195.353   11.343  440.611   50.578   0.0000   0.0000  440.611   50.578  ?   ?   195.353   11.343 0.000000 11.34251 
1 1 1  -18   -9    9 o  511.069   18.744  3040.30  219.231   0.0000   0.0000  3040.30  219.231  ?   ?   511.069   18.744 0.000000 18.74387 
1 1 1  -18   -9   10 o  625.481   22.197  4591.10  317.780   0.0000   0.0000  4591.10  317.780  ?   ?   625.481   22.197 0.000000 22.19737 
1 1 1  -18   -9   11 o  198.027   11.565  454.114   52.272   0.0000   0.0000  454.114   52.272  ?   ?   198.027   11.565 0.000000 11.56484 
1 1 1  -18   -9   12 o  284.128   9.0469  930.626   58.852  923.186   81.613  938.686   84.944  282.225   12.646  284.485   13.060 -2.260071 18.17941 
1 1 1  -18   -9   13 o  449.244   11.985  2336.22  123.324  2359.27  172.364  2312.05  176.522  449.361   16.762  444.532   17.355 4.828888 24.12788 
1 1 1  -18   -9   14 o   37.465   10.448   16.683   9.3105   0.0000   0.0000   16.683   9.3105  ?   ?    37.465   10.448 0.000000 10.44838 
1 1 1  -18   -9   15 o  149.025   9.3685  257.386   31.844   0.0000   0.0000  257.386   31.844  ?   ?   149.025   9.3685 0.000000 9.368531 
1 1 1  -18   -9   16 o  141.776   7.1520  232.062   23.170   0.0000   0.0000  232.062   23.170  ?   ?   141.776   7.1520 0.000000 7.151976 
1 1 1  -18   -9   17 o  169.355   7.3653  331.168   28.527   0.0000   0.0000  331.168   28.527  ?   ?   169.355   7.3653 0.000000 7.365340 
1 1 1  -18   -9   18 o  185.974   7.5657  399.582   32.188   0.0000   0.0000  399.582   32.188  ?   ?   185.974   7.5657 0.000000 7.565658 
1 1 1  -18   -9   19 o  160.803   7.2229  298.839   26.558   0.0000   0.0000  298.839   26.558  ?   ?   160.803   7.2229 0.000000 7.222884 
1 1 1  -18   -9   20 o  212.259   7.8256  521.362   38.013   0.0000   0.0000  521.362   38.013  ?   ?   212.259   7.8256 0.000000 7.825551 
1 1 1  -18   -9   21 o   58.016   7.9952   39.663   10.351   0.0000   0.0000   39.663   10.351  ?   ?    58.016   7.9952 0.000000 7.995185 
1 1 1  -18   -9   22 o  291.634   9.1579  989.914   61.150   0.0000   0.0000  989.914   61.150  ?   ?   291.634   9.1579 0.000000 9.157887 
1 1 1  -18   -9   23 o   82.387   14.488   83.234   26.365   0.0000   0.0000   83.234   26.365  ?   ?    82.387   14.488 0.000000 14.48817 
1 1 1  -18   -9   24 o   88.660   14.160   96.632   27.812   0.0000   0.0000   96.632   27.812  ?   ?    88.660   14.160 0.000000 14.15989 
1 1 1  -18   -9   25 o   41.628   8.9461   21.105   8.2830   0.0000   0.0000   21.105   8.2830  ?   ?    41.628   8.9461 0.000000 8.946097 
1 1 1  -18   -9   26 f   97.421   8.0262  112.199   17.766   0.0000   0.0000  112.199   17.766  ?   ?    97.421   8.0262 0.000000 8.026200 
1 1 1  -18   -9   27 o   55.954   11.653   39.365   14.461   0.0000   0.0000   39.365   14.461  ?   ?    55.954   11.653 0.000000 11.65303 
1 1 1  -18   -9   28 o  117.940   9.3114  167.989   24.971   0.0000   0.0000  167.989   24.971  ?   ?   117.940   9.3114 0.000000 9.311389 
1 1 1  -18   -9   30 o   93.678   8.2289  106.506   17.492   0.0000   0.0000  106.506   17.492  ?   ?    93.678   8.2289 0.000000 8.228881 
1 1 1  -18   -9   31 o   30.074   11.506   9.3340   11.073   0.0000   0.0000   9.3340   11.073  ?   ?    30.074   11.506 0.000000 11.50631 
1 1 1  -18   -9   32 o  132.382   7.8698  213.712   23.775   0.0000   0.0000  213.712   23.775  ?   ?   132.382   7.8698 0.000000 7.869783 
1 1 1  -18   -9   33 o   53.280   11.780   38.577   14.005   0.0000   0.0000   38.577   14.005  ?   ?    53.280   11.780 0.000000 11.77966 
1 1 1  -18   -9   34 o   42.935   10.682   25.079   10.471   0.0000   0.0000   25.079   10.471  ?   ?    42.935   10.682 0.000000 10.68234 
1 1 1  -18   -9   35 o   36.740   15.969   14.817   25.054   0.0000   0.0000   14.817   25.054  ?   ?    36.740   15.969 0.000000 15.96930 
1 1 1  -18   -8    1 o  492.089   12.583  2782.86  141.832  2747.62  200.313  2818.29  200.849  488.303   17.925  494.578   17.744 -6.274780 25.22177 
1 1 1  -18   -8    2 o  153.819   7.2931  272.006   25.644  266.981   35.741  277.336   36.815  152.160   10.307  155.087   10.415 -2.926498 14.65321 
1 1 1  -18   -8    3 o  724.772   17.333  6049.02  287.992  6057.31  406.722  6040.67  407.844  723.180   24.569  722.153   24.672 1.026733 34.81855 
1 1 1  -18   -8    4 o  410.336   11.047  1935.57  103.825  1871.46  146.199  2000.79  147.469  402.855   15.862  416.623   15.467 -13.76846 22.15458 
1 1 1  -18   -8    5 f  322.379   9.5192  1194.56   70.273  1184.39   98.754  1204.99  100.021  320.557   13.469  323.330   13.524 -2.772644 19.08667 
1 1 1  -18   -8    6 o   47.550   8.8930   26.809   9.3377   30.599   12.953   22.707   13.474   50.588   11.438   43.956   12.676 6.632130 17.07342 
1 1 1  -18   -8    7 o  401.721   15.462  1865.30  142.126  1865.30  142.126   0.0000   0.0000  401.721   15.462  ?   ?  0.000000 15.46189 
1 1 1  -18   -8    8 o  297.801   13.197  1024.45   89.870   0.0000   0.0000  1024.45   89.870  ?   ?   297.801   13.197 0.000000 13.19681 
1 1 1  -18   -8    9 o  424.016   16.309  2084.96  158.231   0.0000   0.0000  2084.96  158.231  ?   ?   424.016   16.309 0.000000 16.30877 
1 1 1  -18   -8   10 o  316.072   13.695  1156.63   98.994   0.0000   0.0000  1156.63   98.994  ?   ?   316.072   13.695 0.000000 13.69476 
1 1 1  -18   -8   11 o  403.245   11.065  1876.58  102.188  1943.48  143.129  1807.03  145.944  409.120   15.288  394.170   16.186 14.95038 22.26399 
1 1 1  -18   -8   12 o  214.047   8.1488  527.836   39.913  573.134   55.338  478.725   57.621  222.624   10.876  203.129   12.433 19.49492 16.51908 
1 1 1  -18   -8   13 o   94.351   7.8416  103.121   16.808  114.989   22.597   88.426   25.146   99.353   10.060   86.434   13.101 12.91885 16.51775 
1 1 1  -18   -8   14 o  275.761   7.0987  875.293   44.838  913.066   78.098  856.721   54.763  280.525   12.173  272.515   8.7774 8.009766 15.00759 
1 1 1  -18   -8   15 o  130.621   9.1866  197.824   27.333   0.0000   0.0000  197.824   27.333  ?   ?   130.621   9.1866 0.000000 9.186637 
1 1 1  -18   -8   16 o  210.310   10.403  513.056   49.999   0.0000   0.0000  513.056   49.999  ?   ?   210.310   10.403 0.000000 10.40292 
1 1 1  -18   -8   17 o  264.418   8.6019  808.013   52.072   0.0000   0.0000  808.013   52.072  ?   ?   264.418   8.6019 0.000000 8.601851 
1 1 1  -18   -8   18 o  309.826   12.637  1120.68   89.567   0.0000   0.0000  1120.68   89.567  ?   ?   309.826   12.637 0.000000 12.63698 
1 1 1  -18   -8   19 o  170.288   7.5038  335.187   29.221   0.0000   0.0000  335.187   29.221  ?   ?   170.288   7.5038 0.000000 7.503779 
1 1 1  -18   -8   20 o  199.863   7.7632  462.111   35.502   0.0000   0.0000  462.111   35.502  ?   ?   199.863   7.7632 0.000000 7.763235 
1 1 1  -18   -8   21 o  198.789   7.7317  457.569   35.167   0.0000   0.0000  457.569   35.167  ?   ?   198.789   7.7317 0.000000 7.731723 
1 1 1  -18   -8   22 o  142.485   7.2419  235.318   23.577   0.0000   0.0000  235.318   23.577  ?   ?   142.485   7.2419 0.000000 7.241854 
1 1 1  -18   -8   23 o  295.750   9.2498  1020.53   62.636   0.0000   0.0000  1020.53   62.636  ?   ?   295.750   9.2498 0.000000 9.249790 
1 1 1  -18   -8   24 o   60.840   15.897   46.658   22.413   0.0000   0.0000   46.658   22.413  ?   ?    60.840   15.897 0.000000 15.89688 
1 1 1  -18   -8   25 o   31.013   13.615  -2.7724   18.610   0.0000   0.0000  -2.7724   18.610  ?   ?    31.013   13.615 0.000000 13.61496 
1 1 1  -18   -8   26 o   53.735   8.0159   34.572   9.5729   0.0000   0.0000   34.572   9.5729  ?   ?    53.735   8.0159 0.000000 8.015917 
1 1 1  -18   -8   27 o   61.259   9.2359   45.529   12.568   0.0000   0.0000   45.529   12.568  ?   ?    61.259   9.2359 0.000000 9.235945 
1 1 1  -18   -8   29 o  129.381   9.3256  203.171   27.474   0.0000   0.0000  203.171   27.474  ?   ?   129.381   9.3256 0.000000 9.325579 
1 1 1  -18   -8   30 o   39.722   11.529   20.426   11.113   0.0000   0.0000   20.426   11.113  ?   ?    39.722   11.529 0.000000 11.52907 
1 1 1  -18   -8   31 o   75.027   8.5222   69.233   14.398   0.0000   0.0000   69.233   14.398  ?   ?    75.027   8.5222 0.000000 8.522202 
1 1 1  -18   -8   32 o   49.034   11.438   31.955   12.620   0.0000   0.0000   31.955   12.620  ?   ?    49.034   11.438 0.000000 11.43796 
1 1 1  -18   -8   33 o  121.011   7.7429  179.165   21.367   0.0000   0.0000  179.165   21.367  ?   ?   121.011   7.7429 0.000000 7.742887 
1 1 1  -18   -8   34 o   60.935   9.2490   47.799   12.515   0.0000   0.0000   47.799   12.515  ?   ?    60.935   9.2490 0.000000 9.248977 
1 1 1  -18   -8   35 o   46.536   10.441   29.319   10.864   0.0000   0.0000   29.319   10.864  ?   ?    46.536   10.441 0.000000 10.44094 
1 1 1  -18   -7    1 o  207.971   7.8074  496.821   37.157  519.842   52.333  473.418   52.765  212.543   10.776  202.755   11.398 9.788025 15.68543 
1 1 1  -18   -7    2 o  540.456   13.553  3358.17  167.779  3509.83  237.090  3206.04  237.461  551.776   18.771  527.175   19.684 24.60101 27.19902 
1 1 1  -18   -7    3 o  169.963   7.3907  332.006   28.727  370.915   40.440  292.372   40.816  179.489   9.8662  159.166   11.259 20.32329 14.97001 
1 1 1  -18   -7    4 o  330.923   9.6467  1258.29   73.104  1240.53  102.867  1276.41  103.910  328.170   13.704  332.897   13.645 -4.726349 19.33834 
1 1 1  -18   -7    5 o  322.259   9.5095  1193.57   70.176  1100.83   98.591  1288.80   99.908  308.985   13.955  334.492   13.054 -25.50702 19.10891 
1 1 1  -18   -7    6 o  321.526   13.433  1192.10   98.794  1192.10   98.794   0.0000   0.0000  321.526   13.433  ?   ?  0.000000 13.43291 
1 1 1  -18   -7    7 o  465.932   12.165  2500.30  129.831  2615.77  182.994  2383.26  184.230  475.554   16.812  453.662   17.749 21.89139 24.44714 
1 1 1  -18   -7    8 o  304.187   13.273  1068.62   92.337   0.0000   0.0000  1068.62   92.337  ?   ?   304.187   13.273 0.000000 13.27334 
1 1 1  -18   -7    9 o  254.679   12.252  749.309   71.320   0.0000   0.0000  749.309   71.320  ?   ?   254.679   12.252 0.000000 12.25157 
1 1 1  -18   -7   10 o  424.658   16.384  2093.52  159.200   0.0000   0.0000  2093.52  159.200  ?   ?   424.658   16.384 0.000000 16.38398 
1 1 1  -18   -7   11 o  145.482   7.4352  243.871   24.715  238.438   33.601  250.274   36.480  143.503   10.282  146.949   10.907 -3.446014 14.98928 
1 1 1  -18   -7   12 o  202.799   7.9678  473.733   36.971  452.584   51.073  497.016   53.587  197.716   11.315  207.222   11.323 -9.506317 16.00802 
1 1 1  -18   -7   13 f  205.447   8.0328  486.390   37.759  507.019   52.145  463.648   54.750  209.302   10.905  199.917   12.002 9.384644 16.21619 
1 1 1  -18   -7   14 o  166.922   7.7060  321.331   29.408  310.042   40.321  334.161   42.985  163.469   10.821  169.680   11.112 -6.210953 15.50999 
1 1 1  -18   -7   15 f  369.213   10.382  1576.61   87.785   0.0000   0.0000  1576.61   87.785  ?   ?   369.213   10.382 0.000000 10.38181 
1 1 1  -18   -7   16 o  170.234   9.7091  335.913   37.733   0.0000   0.0000  335.913   37.733  ?   ?   170.234   9.7091 0.000000 9.709141 
1 1 1  -18   -7   17 o  171.144   9.6755  339.739   37.806   0.0000   0.0000  339.739   37.806  ?   ?   171.144   9.6755 0.000000 9.675469 
1 1 1  -18   -7   18 o  317.088   9.5211  1164.18   69.131   0.0000   0.0000  1164.18   69.131  ?   ?   317.088   9.5211 0.000000 9.521122 
1 1 1  -18   -7   19 o  241.712   8.1989  675.472   45.366   0.0000   0.0000  675.472   45.366  ?   ?   241.712   8.1989 0.000000 8.198944 
1 1 1  -18   -7   20 o  241.400   8.2358  674.374   45.510   0.0000   0.0000  674.374   45.510  ?   ?   241.400   8.2358 0.000000 8.235778 
1 1 1  -18   -7   21 o  169.433   12.177  337.527   46.983   0.0000   0.0000  337.527   46.983  ?   ?   169.433   12.177 0.000000 12.17739 
1 1 1  -18   -7   22 o  286.188   8.8968  951.586   58.299   0.0000   0.0000  951.586   58.299  ?   ?   286.188   8.8968 0.000000 8.896823 
1 1 1  -18   -7   23 o  100.372   7.1329  117.171   16.306   0.0000   0.0000  117.171   16.306  ?   ?   100.372   7.1329 0.000000 7.132894 
1 1 1  -18   -7   24 o   89.725   7.1292   93.948   14.544   0.0000   0.0000   93.948   14.544  ?   ?    89.725   7.1292 0.000000 7.129219 
1 1 1  -18   -7   25 o  188.482   12.898  428.816   55.395   0.0000   0.0000  428.816   55.395  ?   ?   188.482   12.898 0.000000 12.89815 
1 1 1  -18   -7   26 o  113.879   7.0887  151.892   18.414   0.0000   0.0000  151.892   18.414  ?   ?   113.879   7.0887 0.000000 7.088737 
1 1 1  -18   -7   27 o  109.344   13.356  149.268   32.784   0.0000   0.0000  149.268   32.784  ?   ?   109.344   13.356 0.000000 13.35564 
1 1 1  -18   -7   28 o  109.386   9.2363  144.052   22.945   0.0000   0.0000  144.052   22.945  ?   ?   109.386   9.2363 0.000000 9.236337 
1 1 1  -18   -7   29 o   69.788   10.264   60.371   15.932   0.0000   0.0000   60.371   15.932  ?   ?    69.788   10.264 0.000000 10.26445 
1 1 1  -18   -7   30 o   44.189   12.540   25.689   13.291   0.0000   0.0000   25.689   13.291  ?   ?    44.189   12.540 0.000000 12.54045 
1 1 1  -18   -7   31 o   63.070   9.6094   49.905   13.455   0.0000   0.0000   49.905   13.455  ?   ?    63.070   9.6094 0.000000 9.609409 
1 1 1  -18   -7   32 o   61.272   9.2690   47.161   12.613   0.0000   0.0000   47.161   12.613  ?   ?    61.272   9.2690 0.000000 9.268953 
1 1 1  -18   -7   33 o   26.405   10.448   6.2075   9.3751   0.0000   0.0000   6.2075   9.3751  ?   ?    26.405   10.448 0.000000 10.44820 
1 1 1  -18   -7   34 o   31.133   10.758   12.275   9.3333   0.0000   0.0000   12.275   9.3333  ?   ?    31.133   10.758 0.000000 10.75757 
1 1 1  -18   -7   35 o   31.086   10.783   12.409   9.3807   0.0000   0.0000   12.409   9.3807  ?   ?    31.086   10.783 0.000000 10.78262 
1 1 1  -18   -6    1 f  503.626   12.811  2914.63  147.785  2849.17  208.927  2980.19  209.071  497.270   18.359  508.647   17.958 -11.37695 25.68164 
1 1 1  -18   -6    2 o  467.803   12.121  2514.73  129.878  2579.93  183.661  2449.51  183.688  473.266   16.956  461.072   17.410 12.19440 24.30216 
1 1 1  -18   -6    3 o  186.169   7.5859  398.254   32.308  403.500   45.341  392.843   46.047  187.174   10.610  184.650   10.927 2.523605 15.23072 
1 1 1  -18   -6    4 o  290.833   9.0010  971.742   59.939  977.205   84.424  966.189   85.114  291.324   12.672  289.655   12.850 1.668427 18.04691 
1 1 1  -18   -6    5 o   63.602   11.129   47.832   15.636   47.832   15.636   0.0000   0.0000   63.602   11.129  ?   ?  0.000000 11.12944 
1 1 1  -18   -6    6 o  406.573   11.020  1901.42  102.613  1942.65  144.617  1859.62  145.620  410.276   15.403  401.317   15.860 8.958466 22.10860 
1 1 1  -18   -6    7 o  360.710   10.221  1496.77   84.430  1537.75  118.794  1454.94  120.020  365.007   14.224  354.929   14.783 10.07834 20.51504 
1 1 1  -18   -6    8 o  513.209   18.708  3055.97  219.727   0.0000   0.0000  3055.97  219.727  ?   ?   513.209   18.708 0.000000 18.70760 
1 1 1  -18   -6    9 o   97.285   10.830  110.271   23.745   0.0000   0.0000  110.271   23.745  ?   ?    97.285   10.830 0.000000 10.83042 
1 1 1  -18   -6   10 o  519.093   18.977  3138.28  225.446   0.0000   0.0000  3138.28  225.446  ?   ?   519.093   18.977 0.000000 18.97708 
1 1 1  -18   -6   11 o  492.072   18.266  2822.28  205.695   0.0000   0.0000  2822.28  205.695  ?   ?   492.072   18.266 0.000000 18.26628 
1 1 1  -18   -6   12 o  102.708   7.4319  121.888   17.380  118.770   23.224  125.858   26.203  101.021   10.167  103.863   11.181 -2.841644 15.11197 
1 1 1  -18   -6   13 o  209.794   8.1072  507.152   38.917  558.357   53.945  451.580   56.199  219.722   10.742  197.216   12.495 22.50580 16.47767 
1 1 1  -18   -6   14 o  260.509   8.7846  782.714   52.387  803.227   72.870  760.773   75.366  263.179   12.111  255.917   12.888 7.262024 17.68502 
1 1 1  -18   -6   15 o  206.376   8.0906  491.302   38.203  487.636   52.592  495.398   55.586  205.002   11.234  206.505   11.791 -1.503128 16.28565 
1 1 1  -18   -6   16 o  319.884   12.988  1191.19   95.045   0.0000   0.0000  1191.19   95.045  ?   ?   319.884   12.988 0.000000 12.98793 
1 1 1  -18   -6   17 o   46.367   10.185   25.833   10.529   0.0000   0.0000   25.833   10.529  ?   ?    46.367   10.185 0.000000 10.18499 
1 1 1  -18   -6   18 f  101.250   8.9144  119.324   20.480   0.0000   0.0000  119.324   20.480  ?   ?   101.250   8.9144 0.000000 8.914416 
1 1 1  -18   -6   19 o  217.250   7.8523  545.307   39.043   0.0000   0.0000  545.307   39.043  ?   ?   217.250   7.8523 0.000000 7.852299 
1 1 1  -18   -6   20 f  195.725   7.5722  442.797   33.911   0.0000   0.0000  442.797   33.911  ?   ?   195.725   7.5722 0.000000 7.572181 
1 1 1  -18   -6   21 o  171.924   7.3438  341.899   28.877   0.0000   0.0000  341.899   28.877  ?   ?   171.924   7.3438 0.000000 7.343780 
1 1 1  -18   -6   22 o  142.067   7.2260  233.817   23.456   0.0000   0.0000  233.817   23.456  ?   ?   142.067   7.2260 0.000000 7.225961 
1 1 1  -18   -6   23 f  172.287   7.4429  344.368   29.327   0.0000   0.0000  344.368   29.327  ?   ?   172.287   7.4429 0.000000 7.442938 
1 1 1  -18   -6   24 o  204.807   7.9366  488.446   37.193   0.0000   0.0000  488.446   37.193  ?   ?   204.807   7.9366 0.000000 7.936615 
1 1 1  -18   -6   26 o  112.192   13.030  154.493   32.889   0.0000   0.0000  154.493   32.889  ?   ?   112.192   13.030 0.000000 13.02964 
1 1 1  -18   -6   28 o   37.317   9.0691   17.248   7.6814   0.0000   0.0000   17.248   7.6814  ?   ?    37.317   9.0691 0.000000 9.069136 
1 1 1  -18   -6   29 o   77.413   8.2323   72.122   14.386   0.0000   0.0000   72.122   14.386  ?   ?    77.413   8.2323 0.000000 8.232321 
1 1 1  -18   -6   30 o   80.143   9.6530   79.252   17.378   0.0000   0.0000   79.252   17.378  ?   ?    80.143   9.6530 0.000000 9.653035 
1 1 1  -18   -6   31 o   60.224   11.799   47.327   15.706   0.0000   0.0000   47.327   15.706  ?   ?    60.224   11.799 0.000000 11.79855 
1 1 1  -18   -6   32 o   35.784   11.188   16.503   10.188   0.0000   0.0000   16.503   10.188  ?   ?    35.784   11.188 0.000000 11.18753 
1 1 1  -18   -6   33 o   48.939   10.256   31.187   11.137   0.0000   0.0000   31.187   11.137  ?   ?    48.939   10.256 0.000000 10.25602 
1 1 1  -18   -6   34 o   16.488   7.6404  -4.7980   6.8650   0.0000   0.0000  -4.7980   6.8650  ?   ?    16.488   7.6404 0.000000 7.640405 
1 1 1  -18   -6   35 o   24.325   9.7701   4.9482   8.3200   0.0000   0.0000   4.9482   8.3200  ?   ?    24.325   9.7701 0.000000 9.770102 
1 1 1  -18   -5    1 o  541.024   13.553  3364.10  167.959  3411.11  237.486  3317.05  237.574  544.083   19.070  536.478   19.349 7.604675 27.16697 
1 1 1  -18   -5    2 o  640.892   15.570  4722.14  228.750  4677.76  323.423  4766.55  323.580  636.512   22.199  642.573   21.999 -6.061035 31.25283 
1 1 1  -18   -5    3 o  249.672   8.3781  716.016   47.885  713.475   67.545  718.584   67.896  248.965   11.869  249.855   11.888 -0.8902435 16.79852 
1 1 1  -18   -5    4 o  278.359   8.8097  890.141   56.146  850.542   79.144  930.263   79.664  271.751   12.740  284.276   12.253 -12.52579 17.67583 
1 1 1  -18   -5    5 f  146.570   10.210  247.920   34.091  247.920   34.091   0.0000   0.0000  146.570   10.210  ?   ?  0.000000 10.20996 
1 1 1  -18   -5    6 o  205.107   7.8287  483.574   36.743  457.592   51.471  510.573   52.468  199.197   11.318  210.491   10.911 -11.29352 15.72057 
1 1 1  -18   -5    7 f  564.848   20.131  3700.85  260.250   0.0000   0.0000  3700.85  260.250  ?   ?   564.848   20.131 0.000000 20.13057 
1 1 1  -18   -5    8 o  477.584   12.397  2628.46  135.616  2548.58  191.151  2709.41  192.437  468.928   17.814  483.644   17.385 -14.71594 24.89116 
1 1 1  -18   -5    9 o  518.165   13.221  3098.55  156.922  3067.48  221.194  3130.03  222.656  513.779   18.812  519.023   18.744 -5.243652 26.55604 
1 1 1  -18   -5   10 o  745.816   25.866  6554.38  441.573   0.0000   0.0000  6554.38  441.573  ?   ?   745.816   25.866 0.000000 25.86602 
1 1 1  -18   -5   11 o  238.589   12.106  658.495   65.999   0.0000   0.0000  658.495   65.999  ?   ?   238.589   12.106 0.000000 12.10619 
1 1 1  -18   -5   12 o  407.208   16.015  1928.16  149.212   0.0000   0.0000  1928.16  149.212  ?   ?   407.208   16.015 0.000000 16.01532 
1 1 1  -18   -5   13 o  422.828   11.434  2065.81  110.734  1935.73  155.131  2200.96  158.114  407.460   16.643  434.842   15.888 -27.38214 23.00902 
1 1 1  -18   -5   14 o  124.755   7.5093  179.685   21.377  168.269   29.077  193.112   31.534  120.262   10.657  128.878   10.772 -8.616219 15.15288 
1 1 1  -18   -5   15 o  373.249   10.645  1611.23   90.991  1646.38  127.105  1574.28  130.318  375.753   14.785  367.102   15.520 8.650940 21.43505 
1 1 1  -18   -5   16 o   91.716   8.0116   97.645   16.676  115.264   22.681   76.916   24.602   99.372   10.096   80.198   13.884 19.17373 17.16706 
1 1 1  -18   -5   17 o  175.431   9.8195  356.871   39.333   0.0000   0.0000  356.871   39.333  ?   ?   175.431   9.8195 0.000000 9.819508 
1 1 1  -18   -5   18 o  406.295   15.330  1937.58  142.530   0.0000   0.0000  1937.58  142.530  ?   ?   406.295   15.330 0.000000 15.33010 
1 1 1  -18   -5   19 o  109.130   8.9286  138.555   22.142   0.0000   0.0000  138.555   22.142  ?   ?   109.130   8.9286 0.000000 8.928566 
1 1 1  -18   -5   20 o  126.609   7.1257  185.416   20.599   0.0000   0.0000  185.416   20.599  ?   ?   126.609   7.1257 0.000000 7.125696 
1 1 1  -18   -5   21 o   94.055   7.2983  102.714   15.613   0.0000   0.0000  102.714   15.613  ?   ?    94.055   7.2983 0.000000 7.298303 
1 1 1  -18   -5   22 o   71.869   7.4799   60.338   12.143   0.0000   0.0000   60.338   12.143  ?   ?    71.869   7.4799 0.000000 7.479865 
1 1 1  -18   -5   23 o   54.581   8.0567   35.265   9.7782   0.0000   0.0000   35.265   9.7782  ?   ?    54.581   8.0567 0.000000 8.056746 
1 1 1  -18   -5   24 o  154.738   7.2276  278.261   25.568   0.0000   0.0000  278.261   25.568  ?   ?   154.738   7.2276 0.000000 7.227644 
1 1 1  -18   -5   25 o   60.787   7.5989   43.674   10.359   0.0000   0.0000   43.674   10.359  ?   ?    60.787   7.5989 0.000000 7.598933 
1 1 1  -18   -5   27 o   37.021   14.612   11.526   18.296   0.0000   0.0000   11.526   18.296  ?   ?    37.021   14.612 0.000000 14.61238 
1 1 1  -18   -5   28 o   95.657   7.0150  107.933   15.276   0.0000   0.0000  107.933   15.276  ?   ?    95.657   7.0150 0.000000 7.015034 
1 1 1  -18   -5   29 o  105.352   7.1510  131.499   17.168   0.0000   0.0000  131.499   17.168  ?   ?   105.352   7.1510 0.000000 7.151032 
1 1 1  -18   -5   30 o   53.801   9.9941   36.325   11.873   0.0000   0.0000   36.325   11.873  ?   ?    53.801   9.9941 0.000000 9.994141 
1 1 1  -18   -5   31 o   54.187   10.578   37.543   12.668   0.0000   0.0000   37.543   12.668  ?   ?    54.187   10.578 0.000000 10.57760 
1 1 1  -18   -5   32 o   61.371   10.106   47.803   13.724   0.0000   0.0000   47.803   13.724  ?   ?    61.371   10.106 0.000000 10.10614 
1 1 1  -18   -5   33 o   25.884   10.087   6.1779   8.6255   0.0000   0.0000   6.1779   8.6255  ?   ?    25.884   10.087 0.000000 10.08743 
1 1 1  -18   -5   34 o   57.713   9.3680   42.680   11.970   0.0000   0.0000   42.680   11.970  ?   ?    57.713   9.3680 0.000000 9.367956 
1 1 1  -18   -5   35 o   66.603   8.9961   56.497   13.385   0.0000   0.0000   56.497   13.385  ?   ?    66.603   8.9961 0.000000 8.996088 
1 1 1  -18   -4    1 o  680.217   16.384  5319.31  255.491  5201.23  361.180  5437.57  361.458  671.168   23.511  686.370   23.005 -15.20251 32.89320 
1 1 1  -18   -4    2 o  244.318   8.2990  685.560   46.414  725.013   65.429  645.594   65.852  251.044   11.399  236.801   12.172 14.24281 16.67566 
1 1 1  -18   -4    3 o  277.402   8.7926  883.866   55.844  864.787   78.809  903.107   79.143  274.089   12.576  280.129   12.354 -6.039551 17.62919 
1 1 1  -18   -4    4 o  459.342   17.011  2433.02  178.822  2433.02  178.822   0.0000   0.0000  459.342   17.011  ?   ?  0.000000 17.01125 
1 1 1  -18   -4    5 o  127.341   7.1984  186.645   20.928  203.815   29.225  168.574   29.983  132.880   9.6599  120.641   10.961 12.23965 14.61007 
1 1 1  -18   -4    6 o   31.705   11.919   8.4395   11.758   0.0000   0.0000   8.4395   11.758  ?   ?    31.705   11.919 0.000000 11.91946 
1 1 1  -18   -4    7 o  287.666   9.0061  951.462   59.318  944.947   83.517  958.093   84.266  286.233   12.760  288.217   12.785 -1.984467 18.06328 
1 1 1  -18   -4    8 o  196.628   7.7745  444.663   34.975  427.406   48.950  462.660   49.991  192.420   11.145  200.250   10.931 -7.829636 15.61067 
1 1 1  -18   -4    9 o  139.085   7.3554  222.769   23.369  248.318   32.716  196.154   33.392  146.619   9.7897  130.042   11.314 16.57658 14.96105 
1 1 1  -18   -4   10 o  141.304   7.3431  229.969   23.705  232.119   32.903  227.649   34.182  141.651   10.201  140.206   10.716 1.444794 14.79482 
1 1 1  -18   -4   11 o  531.488   19.404  3296.56  236.020   0.0000   0.0000  3296.56  236.020  ?   ?   531.488   19.404 0.000000 19.40376 
1 1 1  -18   -4   12 o  314.234   13.723  1144.52   98.618   0.0000   0.0000  1144.52   98.618  ?   ?   314.234   13.723 0.000000 13.72306 
1 1 1  -18   -4   13 o  330.125   9.8337  1256.96   74.338  1255.61  103.988  1258.37  106.309  328.959   13.820  329.234   14.118 -0.2753601 19.75639 
1 1 1  -18   -4   14 o  221.096   8.2638  563.515   41.811  602.409   58.000  521.437   60.328  228.092   11.126  211.887   12.475 16.20401 16.71559 
1 1 1  -18   -4   15 o  284.777   9.1444  936.033   59.620  892.033   82.925  983.113   85.779  276.988   13.097  290.875   12.896 -13.88742 18.38008 
1 1 1  -18   -4   16 o  200.822   8.0937  465.408   37.185  477.357   51.280  452.159   53.999  202.797   11.072  197.138   12.006 5.658813 16.33188 
1 1 1  -18   -4   17 f  171.685   7.4967  340.145   29.434   0.0000   0.0000  340.145   29.434  ?   ?   171.685   7.4967 0.000000 7.496746 
1 1 1  -18   -4   18 o  262.906   11.596  803.780   69.719   0.0000   0.0000  803.780   69.719  ?   ?   262.906   11.596 0.000000 11.59631 
1 1 1  -18   -4   19 o  215.566   10.518  539.961   51.821   0.0000   0.0000  539.961   51.821  ?   ?   215.566   10.518 0.000000 10.51823 
1 1 1  -18   -4   20 o  302.136   9.1511  1057.43   63.310   0.0000   0.0000  1057.43   63.310  ?   ?   302.136   9.1511 0.000000 9.151065 
1 1 1  -18   -4   21 o   80.040   7.6137   74.635   13.802   0.0000   0.0000   74.635   13.802  ?   ?    80.040   7.6137 0.000000 7.613708 
1 1 1  -18   -4   22 o  232.807   8.0794  628.107   43.054   0.0000   0.0000  628.107   43.054  ?   ?   232.807   8.0794 0.000000 8.079369 
1 1 1  -18   -4   23 o   66.459   8.9153   52.225   13.241   0.0000   0.0000   52.225   13.241  ?   ?    66.459   8.9153 0.000000 8.915320 
1 1 1  -18   -4   24 o   37.799   8.9360   17.321   7.6202   0.0000   0.0000   17.321   7.6202  ?   ?    37.799   8.9360 0.000000 8.935974 
1 1 1  -18   -4   25 o  232.080   13.378  649.922   70.874   0.0000   0.0000  649.922   70.874  ?   ?   232.080   13.378 0.000000 13.37818 
1 1 1  -18   -4   26 o   67.296   7.6407   53.562   11.579   0.0000   0.0000   53.562   11.579  ?   ?    67.296   7.6407 0.000000 7.640697 
1 1 1  -18   -4   27 o   47.788   15.898   28.350   20.370   0.0000   0.0000   28.350   20.370  ?   ?    47.788   15.898 0.000000 15.89843 
1 1 1  -18   -4   28 o  118.804   13.109  176.628   35.111   0.0000   0.0000  176.628   35.111  ?   ?   118.804   13.109 0.000000 13.10937 
1 1 1  -18   -4   29 o   20.341   7.6957   3.6525   4.9187   0.0000   0.0000   3.6525   4.9187  ?   ?    20.341   7.6957 0.000000 7.695702 
1 1 1  -18   -4   30 o   72.199   8.1743   63.064   13.292   0.0000   0.0000   63.064   13.292  ?   ?    72.199   8.1743 0.000000 8.174281 
1 1 1  -18   -4   31 o   28.850   10.265   9.3469   8.5401   0.0000   0.0000   9.3469   8.5401  ?   ?    28.850   10.265 0.000000 10.26549 
1 1 1  -18   -4   32 o   43.856   11.091   25.145   11.155   0.0000   0.0000   25.145   11.155  ?   ?    43.856   11.091 0.000000 11.09053 
1 1 1  -18   -4   33 f   46.204   11.728   28.645   12.442   0.0000   0.0000   28.645   12.442  ?   ?    46.204   11.728 0.000000 11.72845 
1 1 1  -18   -4   34 o   15.468   7.4121  -9.4694   7.5254   0.0000   0.0000  -9.4694   7.5254  ?   ?    15.468   7.4121 0.000000 7.412127 
1 1 1  -18   -4   35 o   91.723   8.1319  104.468   16.922   0.0000   0.0000  104.468   16.922  ?   ?    91.723   8.1319 0.000000 8.131939 
1 1 1  -18   -3    1 o  628.245   15.318  4535.76  220.607  4372.52  311.852  4699.29  312.120  615.580   22.135  638.340   21.359 -22.76019 30.75959 
1 1 1  -18   -3    2 o  221.226   8.0058  562.146   40.535  566.667   57.074  557.544   57.578  221.890   11.257  220.076   11.452 1.813858 16.05832 
1 1 1  -18   -3    3 f  684.049   23.452  5410.63  367.222  5410.63  367.222   0.0000   0.0000  684.049   23.452  ?   ?  0.000000 23.45225 
1 1 1  -18   -3    4 o  415.764   11.180  1986.79  106.463  1972.82  150.409  2000.82  150.714  413.722   15.888  416.663   15.807 -2.940948 22.41211 
1 1 1  -18   -3    5 o  405.945   15.638  1900.47  145.256   0.0000   0.0000  1900.47  145.256  ?   ?   405.945   15.638 0.000000 15.63801 
1 1 1  -18   -3    6 o  281.493   8.8972  910.765   57.342  905.359   80.888  916.226   81.301  280.263   12.622  281.944   12.611 -1.681702 17.84231 
1 1 1  -18   -3    7 f   88.456   7.3454   90.429   14.761   87.478   20.370   93.692   21.419   86.612   10.472   89.656   10.628 -3.044479 14.92004 
1 1 1  -18   -3    8 o  304.273   9.2816  1064.95   64.666  1026.29   91.034  1104.33   91.875  298.129   13.354  309.338   12.985 -11.20898 18.62594 
1 1 1  -18   -3    9 o  276.786   8.8793  881.420   56.268  882.213   79.117  880.608   80.040  276.402   12.519  276.124   12.678 0.2782898 17.81739 
1 1 1  -18   -3   10 o  323.636   9.6748  1206.04   71.698  1166.26  100.661  1247.02  102.149  317.485   13.864  328.371   13.599 -10.88574 19.42025 
1 1 1  -18   -3   11 o  193.412   11.359  432.688   50.144   0.0000   0.0000  432.688   50.144  ?   ?   193.412   11.359 0.000000 11.35943 
1 1 1  -18   -3   12 o  142.581   11.007  235.774   35.700   0.0000   0.0000  235.774   35.700  ?   ?   142.581   11.007 0.000000 11.00725 
1 1 1  -18   -3   13 o  250.530   12.440  727.269   71.220   0.0000   0.0000  727.269   71.220  ?   ?   250.530   12.440 0.000000 12.43956 
1 1 1  -18   -3   14 o  446.775   11.956  2310.06  122.346  2251.00  171.801  2370.83  174.272  438.827   17.111  450.476   16.906 -11.64853 24.05349 
1 1 1  -18   -3   15 o  150.393   7.6853  261.000   26.409  256.680   36.452  265.774   38.313  148.660   10.769  151.218   11.130 -2.557297 15.48717 
1 1 1  -18   -3   16 o  218.468   8.3313  550.817   41.649  579.409   57.761  519.852   60.110  223.442   11.313  211.334   12.463 12.10832 16.83174 
1 1 1  -18   -3   17 o  217.383   8.3620  545.680   41.593  569.115   57.627  520.194   60.094  221.318   11.397  211.284   12.462 10.03383 16.88770 
1 1 1  -18   -3   18 o  316.565   9.4632  1159.14   68.598   0.0000   0.0000  1159.14   68.598  ?   ?   316.565   9.4632 0.000000 9.463184 
1 1 1  -18   -3   19 o  102.970   8.9857  123.433   20.999   0.0000   0.0000  123.433   20.999  ?   ?   102.970   8.9857 0.000000 8.985668 
1 1 1  -18   -3   20 o  243.518   11.111  690.661   61.863   0.0000   0.0000  690.661   61.863  ?   ?   243.518   11.111 0.000000 11.11080 
1 1 1  -18   -3   21 o   97.563   7.2570  110.425   16.115   0.0000   0.0000  110.425   16.115  ?   ?    97.563   7.2570 0.000000 7.257003 
1 1 1  -18   -3   22 o   73.972   7.3970   63.848   12.376   0.0000   0.0000   63.848   12.376  ?   ?    73.972   7.3970 0.000000 7.396984 
1 1 1  -18   -3   23 o  230.254   8.1326  615.631   42.860   0.0000   0.0000  615.631   42.860  ?   ?   230.254   8.1326 0.000000 8.132636 
1 1 1  -18   -3   24 o   60.668   14.989   45.947   20.724   0.0000   0.0000   45.947   20.724  ?   ?    60.668   14.989 0.000000 14.98913 
1 1 1  -18   -3   25 o   65.561   8.7961   51.155   12.887   0.0000   0.0000   51.155   12.887  ?   ?    65.561   8.7961 0.000000 8.796095 
1 1 1  -18   -3   26 o   97.968   7.0231  112.354   15.668   0.0000   0.0000  112.354   15.668  ?   ?    97.968   7.0231 0.000000 7.023083 
1 1 1  -18   -3   27 o   60.714   7.6804   43.881   10.451   0.0000   0.0000   43.881   10.451  ?   ?    60.714   7.6804 0.000000 7.680424 
1 1 1  -18   -3   28 o   71.165   15.572   66.590   24.697   0.0000   0.0000   66.590   24.697  ?   ?    71.165   15.572 0.000000 15.57192 
1 1 1  -18   -3   29 o  108.949   13.381  151.109   32.719   0.0000   0.0000  151.109   32.719  ?   ?   108.949   13.381 0.000000 13.38092 
1 1 1  -18   -3   30 o  102.024   7.7262  124.561   17.936   0.0000   0.0000  124.561   17.936  ?   ?   102.024   7.7262 0.000000 7.726233 
1 1 1  -18   -3   31 o  102.516   7.6027  126.206   17.740   0.0000   0.0000  126.206   17.740  ?   ?   102.516   7.6027 0.000000 7.602699 
1 1 1  -18   -3   32 o   45.612   10.698   26.937   10.991   0.0000   0.0000   26.937   10.991  ?   ?    45.612   10.698 0.000000 10.69802 
1 1 1  -18   -3   33 o   57.763   10.203   42.872   13.017   0.0000   0.0000   42.872   13.017  ?   ?    57.763   10.203 0.000000 10.20330 
1 1 1  -18   -3   34 o   42.599   11.044   24.337   10.874   0.0000   0.0000   24.337   10.874  ?   ?    42.599   11.044 0.000000 11.04439 
1 1 1  -18   -3   35 o   64.089   9.2910   52.359   13.253   0.0000   0.0000   52.359   13.253  ?   ?    64.089   9.2910 0.000000 9.291011 
1 1 1  -18   -2    1 o  360.978   10.171  1496.48   84.082  1604.59  119.040  1388.84  118.781  373.492   13.927  347.341   14.952 26.15179 20.43401 
1 1 1  -18   -2    2 o  593.257   20.770  4060.61  282.043  4060.61  282.043   0.0000   0.0000  593.257   20.770  ?   ?  0.000000 20.77031 
1 1 1  -18   -2    3 o  317.518   9.4458  1158.07   68.679  1193.27   97.028  1122.72   97.226  321.991   13.173  312.266   13.615 9.725067 18.94397 
1 1 1  -18   -2    4 o   62.138   8.0839   45.050   11.243   60.145   15.307   27.367   16.567   71.757   9.5413   48.343   14.090 23.41373 17.01619 
1 1 1  -18   -2    5 o  216.339   7.9907  537.860   39.561  557.566   55.721  517.829   56.179  220.013   11.083  211.956   11.606 8.057419 16.04813 
1 1 1  -18   -2    6 o  196.819   7.7668  445.317   34.975  456.158   49.210  434.251   49.716  198.934   10.832  194.042   11.224 4.890945 15.59837 
1 1 1  -18   -2    7 o  188.000   7.6467  406.413   32.887  408.055   46.426  404.759   46.592  188.082   10.813  187.309   10.898 0.7727356 15.35196 
1 1 1  -18   -2    8 o  201.055   7.8495  464.913   36.110  498.799   50.894  430.564   51.241  207.971   10.711  193.071   11.631 14.90012 15.81169 
1 1 1  -18   -2    9 o  311.518   9.4393  1116.78   67.332  1134.66   94.762  1098.54   95.688  313.409   13.219  308.306   13.572 5.102112 18.94565 
1 1 1  -18   -2   10 o  433.547   11.614  2167.41  115.329  2097.29  162.607  2238.38  163.597  425.111   16.718  439.340   16.271 -14.22870 23.32921 
1 1 1  -18   -2   11 o   65.253   8.6933   49.824   12.681   48.419   17.520   51.370   18.378   63.700   12.444   65.622   12.675 -1.922195 17.76296 
1 1 1  -18   -2   12 o  570.259   20.586  3809.08  268.673   0.0000   0.0000  3809.08  268.673  ?   ?   570.259   20.586 0.000000 20.58575 
1 1 1  -18   -2   13 o  197.926   11.544  453.807   52.152   0.0000   0.0000  453.807   52.152  ?   ?   197.926   11.544 0.000000 11.54399 
1 1 1  -18   -2   14 o  288.892   13.273  969.079   87.670   0.0000   0.0000  969.079   87.670  ?   ?   288.892   13.273 0.000000 13.27335 
1 1 1  -18   -2   15 o  144.073   10.556  241.028   34.623  241.028   34.623   0.0000   0.0000  144.073   10.556  ?   ?  0.000000 10.55621 
1 1 1  -18   -2   16 o   95.006   7.8977  104.663   17.045   97.857   23.295  112.507   25.007   91.260   11.382   97.954   11.346 -6.694527 16.07092 
1 1 1  -18   -2   17 o  182.932   8.0557  386.398   33.700  374.453   46.285  399.874   49.161  179.437   11.310  185.376   11.627 -5.938934 16.22005 
1 1 1  -18   -2   18 o  185.782   6.3178  397.498   26.868  358.512   47.400  415.954   32.613  175.359   11.861  189.868   7.5076 -14.50943 14.03724 
1 1 1  -18   -2   19 o  297.119   9.2814  1021.57   63.141   0.0000   0.0000  1021.57   63.141  ?   ?   297.119   9.2814 0.000000 9.281367 
1 1 1  -18   -2   20 o  208.936   10.408  507.711   49.694   0.0000   0.0000  507.711   49.694  ?   ?   208.936   10.408 0.000000 10.40777 
1 1 1  -18   -2   21 o  272.175   11.769  865.371   73.258   0.0000   0.0000  865.371   73.258  ?   ?   272.175   11.769 0.000000 11.76884 
1 1 1  -18   -2   22 o  143.402   7.2669  238.167   23.812   0.0000   0.0000  238.167   23.812  ?   ?   143.402   7.2669 0.000000 7.266910 
1 1 1  -18   -2   23 o   60.861   7.6469   43.553   10.434   0.0000   0.0000   43.553   10.434  ?   ?    60.861   7.6469 0.000000 7.646945 
1 1 1  -18   -2   25 o   57.130   7.6948   38.669   9.8215   0.0000   0.0000   38.669   9.8215  ?   ?    57.130   7.6948 0.000000 7.694760 
1 1 1  -18   -2   26 o   44.535   8.4390   23.988   8.3005   0.0000   0.0000   23.988   8.3005  ?   ?    44.535   8.4390 0.000000 8.439029 
1 1 1  -18   -2   27 o  143.086   7.2520  240.124   23.710   0.0000   0.0000  240.124   23.710  ?   ?   143.086   7.2520 0.000000 7.252015 
1 1 1  -18   -2   28 o   88.929   7.1066   93.322   14.368   0.0000   0.0000   93.322   14.368  ?   ?    88.929   7.1066 0.000000 7.106641 
1 1 1  -18   -2   29 o   71.770   17.193   70.799   27.915   0.0000   0.0000   70.799   27.915  ?   ?    71.770   17.193 0.000000 17.19289 
1 1 1  -18   -2   30 o   79.935   16.969   88.780   30.133   0.0000   0.0000   88.780   30.133  ?   ?    79.935   16.969 0.000000 16.96938 
1 1 1  -18   -2   31 o   33.377   10.421   13.872   8.8422   0.0000   0.0000   13.872   8.8422  ?   ?    33.377   10.421 0.000000 10.42061 
1 1 1  -18   -2   32 o   17.495   7.8196  -2.1408   6.4151   0.0000   0.0000  -2.1408   6.4151  ?   ?    17.495   7.8196 0.000000 7.819607 
1 1 1  -18   -2   33 o   34.293   10.875   15.083   9.5936   0.0000   0.0000   15.083   9.5936  ?   ?    34.293   10.875 0.000000 10.87475 
1 1 1  -18   -2   34 o   31.008   10.739   11.844   9.3040   0.0000   0.0000   11.844   9.3040  ?   ?    31.008   10.739 0.000000 10.73937 
1 1 1  -18   -2   35 f   49.304   11.464   32.805   12.711   0.0000   0.0000   32.805   12.711  ?   ?    49.304   11.464 0.000000 11.46361 
1 1 1  -18   -1    1 o  546.447   19.446  3441.55  243.218  3441.55  243.218   0.0000   0.0000  546.447   19.446  ?   ?  0.000000 19.44649 
1 1 1  -18   -1    2 o  151.776   7.2852  264.828   25.274  262.952   35.358  266.788   36.141  151.014   10.275  152.103   10.428 -1.089127 14.63932 
1 1 1  -18   -1    3 o  223.033   8.0582  571.453   41.133  557.698   57.976  585.394   58.368  220.066   11.532  225.497   11.327 -5.430649 16.16475 
1 1 1  -18   -1    4 o  404.211   15.614  1883.32  144.409   0.0000   0.0000  1883.32  144.409  ?   ?   404.211   15.614 0.000000 15.61364 
1 1 1  -18   -1    5 o  549.946   13.808  3482.02  173.943  3445.64  245.773  3518.53  246.213  545.823   19.674  551.617   19.501 -5.793396 27.70123 
1 1 1  -18   -1    6 o  339.560   9.8721  1325.71   76.765  1315.22  108.357  1336.28  108.768  337.680   14.028  340.387   13.969 -2.706329 19.79674 
1 1 1  -18   -1    7 o  253.235   8.5208  737.307   49.395  696.102   69.578  779.175   70.135  245.620   12.397  259.976   11.799 -14.35555 17.11426 
1 1 1  -18   -1    8 o  253.791   8.5640  740.783   49.754  693.685   69.897  789.161   70.839  245.106   12.481  261.561   11.845 -16.45512 17.20658 
1 1 1  -18   -1    9 o  385.880   10.731  1714.93   94.832  1646.31  133.771  1784.27  134.458  377.093   15.508  392.734   14.962 -15.64066 21.54853 
1 1 1  -18   -1   10 o  158.171   7.4961  288.040   27.103  316.276   37.700  257.834   38.993  165.489   9.9838  149.158   11.492 16.33115 15.22318 
1 1 1  -18   -1   11 o  311.206   9.5009  1115.52   67.702  1111.09   95.367  1120.02   96.128  309.831   13.459  311.064   13.513 -1.233154 19.07173 
1 1 1  -18   -1   12 o   68.167   8.2723   54.216   12.663   59.594   17.094   47.677   18.850   71.108   10.828   63.039   13.454 8.068886 17.26974 
1 1 1  -18   -1   13 o  214.139   11.755  531.149   57.482   0.0000   0.0000  531.149   57.482  ?   ?   214.139   11.755 0.000000 11.75460 
1 1 1  -18   -1   14 o  154.286   11.316  276.455   39.744   0.0000   0.0000  276.455   39.744  ?   ?   154.286   11.316 0.000000 11.31550 
1 1 1  -18   -1   15 o  138.297   11.152  222.515   35.056   0.0000   0.0000  222.515   35.056  ?   ?   138.297   11.152 0.000000 11.15168 
1 1 1  -18   -1   16 o  242.428   8.6266  678.312   47.866  674.113   66.651  682.784   68.785  240.876   12.109  242.339   12.423 -1.462952 17.34813 
1 1 1  -18   -1   17 o  259.740   8.9406  779.320   53.157  843.453   74.135  711.458   76.259  269.396   12.035  246.921   13.524 22.47490 18.10317 
1 1 1  -18   -1   18 o  307.822   9.6793  1096.23   68.219  1130.46   95.088  1059.93   97.926  311.303   13.355  301.064   14.229 10.23944 19.51475 
1 1 1  -18   -1   19 f   31.994   9.6184   11.946   7.6240   0.0000   0.0000   11.946   7.6240  ?   ?    31.994   9.6184 0.000000 9.618443 
1 1 1  -18   -1   20 o   64.284   7.7045   48.350   11.128   0.0000   0.0000   48.350   11.128  ?   ?    64.284   7.7045 0.000000 7.704504 
1 1 1  -18   -1   21 o  242.490   11.108  685.740   61.585   0.0000   0.0000  685.740   61.585  ?   ?   242.490   11.108 0.000000 11.10804 
1 1 1  -18   -1   22 o  140.053   9.1772  228.592   29.302   0.0000   0.0000  228.592   29.302  ?   ?   140.053   9.1772 0.000000 9.177191 
1 1 1  -18   -1   24 o   65.388   7.6383   50.293   11.234   0.0000   0.0000   50.293   11.234  ?   ?    65.388   7.6383 0.000000 7.638254 
1 1 1  -18   -1   25 o   95.613   7.1177  106.819   15.489   0.0000   0.0000  106.819   15.489  ?   ?    95.613   7.1177 0.000000 7.117719 
1 1 1  -18   -1   26 o  138.345   7.2258  223.758   22.837   0.0000   0.0000  223.758   22.837  ?   ?   138.345   7.2258 0.000000 7.225801 
1 1 1  -18   -1   27 o  120.618   7.0904  170.616   19.519   0.0000   0.0000  170.616   19.519  ?   ?   120.618   7.0904 0.000000 7.090425 
1 1 1  -18   -1   28 o   51.038   9.6519   32.040   10.879   0.0000   0.0000   32.040   10.879  ?   ?    51.038   9.6519 0.000000 9.651858 
1 1 1  -18   -1   29 o   32.861   9.9852   13.217   8.1856   0.0000   0.0000   13.217   8.1856  ?   ?    32.861   9.9852 0.000000 9.985229 
1 1 1  -18   -1   31 o   31.633   13.486   4.0644   17.217   0.0000   0.0000   4.0644   17.217  ?   ?    31.633   13.486 0.000000 13.48613 
1 1 1  -18   -1   32 o   30.404   10.354   10.998   8.6377   0.0000   0.0000   10.998   8.6377  ?   ?    30.404   10.354 0.000000 10.35396 
1 1 1  -18   -1   33 o   16.874   7.4829  -1.4492   5.7575   0.0000   0.0000  -1.4492   5.7575  ?   ?    16.874   7.4829 0.000000 7.482857 
1 1 1  -18   -1   34 o   22.067   9.2099   2.3008   7.7588   0.0000   0.0000   2.3008   7.7588  ?   ?    22.067   9.2099 0.000000 9.209895 
1 1 1  -18    0    1 o  523.945   13.245  3155.04  158.960  3139.66  225.157  3170.33  224.450  521.950   18.848  524.519   18.696 -2.569641 26.54819 
1 1 1  -18    0    2 o  401.772   10.912  1854.50  100.411  1943.63  142.350  1766.24  141.660  410.891   15.138  391.585   15.813 19.30530 21.89100 
1 1 1  -18    0    3 f  334.120   13.790  1285.46  105.395   0.0000   0.0000  1285.46  105.395  ?   ?   334.120   13.790 0.000000 13.78967 
1 1 1  -18    0    4 o  302.538   9.2348  1051.69   63.973  998.395   90.348  1105.29   90.597  294.358   13.424  309.819   12.783 -15.46088 18.53691 
1 1 1  -18    0    5 o  809.229   19.210  7563.38  356.376  7899.04  503.861  7227.38  504.123  823.665   26.720  787.240   27.978 36.42529 38.68774 
1 1 1  -18    0    6 o  571.103   14.250  3756.70  186.561  4005.34  263.734  3507.68  263.940  588.118   19.589  549.913   20.975 38.20483 28.70000 
1 1 1  -18    0    7 f  234.210   8.3028  630.729   44.508  603.364   62.479  658.925   63.420  228.674   11.960  239.042   11.608 -10.36816 16.66678 
1 1 1  -18    0    8 f  492.426   12.731  2795.37  143.596  2626.21  202.739  2965.65  203.412  475.730   18.626  505.919   17.565 -30.18961 25.60205 
1 1 1  -18    0    9 o  271.152   8.8474  845.971   54.922  829.257   77.223  863.080   78.128  267.929   12.608  273.368   12.500 -5.438751 17.75414 
1 1 1  -18    0   10 o   98.604   7.6683  112.376   17.198  107.939   24.161  116.932   24.484   96.167   11.167  100.194   10.832 -4.026741 15.55724 
1 1 1  -18    0   11 o  174.912   7.7636  352.295   31.053  335.949   43.719  368.936   44.114  170.360   11.258  178.626   10.824 -8.265503 15.61681 
1 1 1  -18    0   12 o   41.245   10.443   20.360   9.8825   27.412   13.577   12.414   14.412   47.830   12.310   36.401   13.285 11.42898 18.11201 
1 1 1  -18    0   13 o  296.807   9.3455  1015.65   63.509  1048.23   89.400  982.451   90.235  300.727   12.999  290.976   13.565 9.751129 18.78746 
1 1 1  -18    0   14 o  321.358   13.973  1200.23  102.690   0.0000   0.0000  1200.23  102.690  ?   ?   321.358   13.973 0.000000 13.97260 
1 1 1  -18    0   15 o  348.731   14.694  1417.14  117.211   0.0000   0.0000  1417.14  117.211  ?   ?   348.731   14.694 0.000000 14.69442 
1 1 1  -18    0   16 o  300.188   13.641  1049.49   93.628   0.0000   0.0000  1049.49   93.628  ?   ?   300.188   13.641 0.000000 13.64119 
1 1 1  -18    0   17 o  229.226   8.5254  606.680   44.722  603.010   62.370  610.565   64.161  227.726   11.989  229.077   12.262 -1.351013 17.14972 
1 1 1  -18    0   18 o  174.560   7.9790  351.970   31.845  346.332   43.958  358.198   46.197  172.517   11.175  175.369   11.556 -2.852173 16.07516 
1 1 1  -18    0   19 o  290.776   9.4665  978.770   63.018  984.716   87.943  972.494   90.348  290.298   13.250  288.294   13.710 2.004395 19.06600 
1 1 1  -18    0   20 o  181.848   7.6487  382.166   31.815   0.0000   0.0000  382.166   31.815  ?   ?   181.848   7.6487 0.000000 7.648732 
1 1 1  -18    0   21 o  144.044   9.3176  241.403   30.603   0.0000   0.0000  241.403   30.603  ?   ?   144.044   9.3176 0.000000 9.317596 
1 1 1  -18    0   23 o   64.689   9.0502   49.584   13.054   0.0000   0.0000   49.584   13.054  ?   ?    64.689   9.0502 0.000000 9.050221 
1 1 1  -18    0   24 o  138.556   7.0988  223.148   22.473   0.0000   0.0000  223.148   22.473  ?   ?   138.556   7.0988 0.000000 7.098840 
1 1 1  -18    0   25 o   79.249   7.2765   73.636   13.072   0.0000   0.0000   73.636   13.072  ?   ?    79.249   7.2765 0.000000 7.276532 
1 1 1  -18    0   26 o  101.367   7.1009  120.318   16.396   0.0000   0.0000  120.318   16.396  ?   ?   101.367   7.1009 0.000000 7.100873 
1 1 1  -18    0   27 o   56.461   8.3356   38.276   10.465   0.0000   0.0000   38.276   10.465  ?   ?    56.461   8.3356 0.000000 8.335603 
1 1 1  -18    0   28 o   30.926   10.337   11.030   8.6100   0.0000   0.0000   11.030   8.6100  ?   ?    30.926   10.337 0.000000 10.33735 
1 1 1  -18    0   29 o   94.559   7.6681  106.393   16.480   0.0000   0.0000  106.393   16.480  ?   ?    94.559   7.6681 0.000000 7.668069 
1 1 1  -18    0   30 o   60.958   8.2788   45.118   11.270   0.0000   0.0000   45.118   11.270  ?   ?    60.958   8.2788 0.000000 8.278819 
1 1 1  -18    0   32 o   33.442   13.960   7.5794   17.829   0.0000   0.0000   7.5794   17.829  ?   ?    33.442   13.960 0.000000 13.95977 
1 1 1  -18    0   33 o   35.715   10.195   16.480   8.7589   0.0000   0.0000   16.480   8.7589  ?   ?    35.715   10.195 0.000000 10.19514 
1 1 1  -18    0   34 o   29.082   10.041   10.150   8.1311   0.0000   0.0000   10.150   8.1311  ?   ?    29.082   10.041 0.000000 10.04124 
1 1 1  -18    1    1 o  298.066   9.1255  1020.33   62.281  1028.34   88.321  1012.41   87.838  298.943   12.918  296.613   12.949 2.330322 18.29101 
1 1 1  -18    1    2 o  382.528   14.968  1685.02  131.005   0.0000   0.0000  1685.02  131.005  ?   ?   382.528   14.968 0.000000 14.96796 
1 1 1  -18    1    3 o  877.054   20.638  8877.56  414.939  8576.44  587.131  9178.03  586.494  858.351   29.884  888.445   28.834 -30.09448 41.52650 
1 1 1  -18    1    4 o  695.850   16.778  5579.36  267.636  5647.54  378.649  5511.30  378.341  697.879   23.702  689.307   23.979 8.571838 33.71634 
1 1 1  -18    1    5 o  254.302   8.5167  743.247   49.580  781.164   70.044  705.171   70.190  260.406   11.764  247.315   12.420 13.09105 17.10664 
1 1 1  -18    1    6 o  188.927   7.7356  410.418   33.432  405.704   46.829  415.318   47.745  187.541   10.940  189.748   11.024 -2.207382 15.53062 
1 1 1  -18    1    7 o  586.762   14.587  3970.17  196.215  3807.32  277.256  4133.56  277.724  572.330   21.168  596.694   20.333 -24.36389 29.35160 
1 1 1  -18    1    8 o  307.474   9.3992  1087.72   66.174  1076.57   93.373  1098.97   93.798  305.307   13.373  308.486   13.295 -3.179321 18.85723 
1 1 1  -18    1    9 o  245.548   12.152  696.455   68.191   0.0000   0.0000  696.455   68.191  ?   ?   245.548   12.152 0.000000 12.15183 
1 1 1  -18    1   10 o  279.723   9.0352  900.746   57.862  887.525   81.566  914.139   82.096  277.045   12.878  281.197   12.769 -4.152374 18.13516 
1 1 1  -18    1   11 o  140.214   7.5898  226.578   24.305  225.573   34.167  227.609   34.582  139.517   10.766  140.137   10.849 -0.6200562 15.28424 
1 1 1  -18    1   12 o  359.593   10.366  1491.26   85.365  1485.65  120.336  1496.94  121.118  357.814   14.702  359.162   14.742 -1.347656 20.81944 
1 1 1  -18    1   13 o  215.545   8.2741  535.362   40.808  527.404   57.265  543.572   58.169  213.361   11.753  216.615   11.758 -3.254227 16.62493 
1 1 1  -18    1   14 o  307.845   13.704  1101.15   96.468   0.0000   0.0000  1101.15   96.468  ?   ?   307.845   13.704 0.000000 13.70387 
1 1 1  -18    1   15 o  241.631   12.358  678.011   68.224   0.0000   0.0000  678.011   68.224  ?   ?   241.631   12.358 0.000000 12.35753 
1 1 1  -18    1   16 o  158.733   11.309  293.024   40.883   0.0000   0.0000  293.024   40.883  ?   ?   158.733   11.309 0.000000 11.30915 
1 1 1  -18    1   17 o  161.759   7.8792  302.132   29.130  292.435   40.568  312.454   41.854  158.533   11.235  163.901   11.207 -5.368088 15.86896 
1 1 1  -18    1   18 o  164.701   7.9144  313.373   29.795  311.363   41.207  315.575   43.132  163.568   11.054  164.573   11.505 -1.005035 15.95500 
1 1 1  -18    1   19 o   89.295   8.0869   92.727   16.375  107.428   22.206   75.206   24.243   95.778   10.274   79.156   13.865 16.62153 17.25656 
1 1 1  -18    1   20 o  308.884   9.4683  1105.45   66.966   0.0000   0.0000  1105.45   66.966  ?   ?   308.884   9.4683 0.000000 9.468281 
1 1 1  -18    1   21 o  247.868   13.038  721.539   73.822   0.0000   0.0000  721.539   73.822  ?   ?   247.868   13.038 0.000000 13.03754 
1 1 1  -18    1   22 o  173.170   9.7752  349.818   38.648   0.0000   0.0000  349.818   38.648  ?   ?   173.170   9.7752 0.000000 9.775229 
1 1 1  -18    1   23 o  218.368   10.571  559.302   52.759   0.0000   0.0000  559.302   52.759  ?   ?   218.368   10.571 0.000000 10.57059 
1 1 1  -18    1   24 f   26.038   8.9584   7.2446   6.4699   0.0000   0.0000   7.2446   6.4699  ?   ?    26.038   8.9584 0.000000 8.958381 
1 1 1  -18    1   25 o  167.045   7.5018  325.531   28.654   0.0000   0.0000  325.531   28.654  ?   ?   167.045   7.5018 0.000000 7.501757 
1 1 1  -18    1   26 o  108.726   8.6240  139.711   21.319   0.0000   0.0000  139.711   21.319  ?   ?   108.726   8.6240 0.000000 8.624035 
1 1 1  -18    1   27 o  146.540   7.4409  252.165   24.915   0.0000   0.0000  252.165   24.915  ?   ?   146.540   7.4409 0.000000 7.440857 
1 1 1  -18    1   28 o   72.066   7.8501   61.892   12.759   0.0000   0.0000   61.892   12.759  ?   ?    72.066   7.8501 0.000000 7.850070 
1 1 1  -18    1   29 o  128.566   7.4437  195.775   21.845   0.0000   0.0000  195.775   21.845  ?   ?   128.566   7.4437 0.000000 7.443716 
1 1 1  -18    1   30 o   61.817   8.1236   46.274   11.234   0.0000   0.0000   46.274   11.234  ?   ?    61.817   8.1236 0.000000 8.123599 
1 1 1  -18    1   31 o   30.357   10.023   11.005   8.1008   0.0000   0.0000   11.005   8.1008  ?   ?    30.357   10.023 0.000000 10.02337 
1 1 1  -18    1   32 o   28.160   12.693  -4.1635   17.299   0.0000   0.0000  -4.1635   17.299  ?   ?    28.160   12.693 0.000000 12.69270 
1 1 1  -18    1   33 o   33.288   14.256   6.0849   19.396   0.0000   0.0000   6.0849   19.396  ?   ?    33.288   14.256 0.000000 14.25588 
1 1 1  -18    1   34 o   50.810   9.3571   32.836   10.498   0.0000   0.0000   32.836   10.498  ?   ?    50.810   9.3571 0.000000 9.357114 
1 1 1  -18    2    1 o  1183.58   39.101 16393.16  1059.46   0.0000   0.0000 16393.16  1059.46  ?   ?   1183.58   39.101 0.000000 39.10081 
1 1 1  -18    2    2 f   99.818   7.0946  114.868   16.129  125.389   22.958  104.614   22.663  104.065   9.7365   94.868   10.602 9.197411 14.39453 
1 1 1  -18    2    3 f  275.690   8.7919  873.229   55.494  951.545   78.871  796.446   78.095  287.520   11.992  262.898   12.998 24.62207 17.68538 
1 1 1  -18    2    4 f  591.816   14.638  4031.67  198.598  4002.96  281.200  4060.24  280.521  588.055   20.892  592.309   20.691 -4.253479 29.40439 
1 1 1  -18    2    5 o  259.616   8.5994  774.706   51.109  776.654   72.273  772.757   72.286  259.583   12.179  258.925   12.213 0.6575012 17.24753 
1 1 1  -18    2    6 o  464.048   12.154  2479.42  129.187  2460.00  182.704  2498.83  182.692  461.163   17.313  464.826   17.174 -3.663452 24.38617 
1 1 1  -18    2    7 o  334.474   9.8210  1287.05   75.223  1298.53  106.264  1275.52  106.498  335.356   13.852  332.339   14.010 3.017700 19.70179 
1 1 1  -18    2    8 o  386.625   10.771  1721.24   95.368  1703.98  134.806  1738.54  134.937  383.775   15.354  387.685   15.212 -3.910828 21.61364 
1 1 1  -18    2    9 o  424.532   11.483  2077.40  111.651  2018.33  157.692  2136.77  158.106  417.203   16.520  429.414   16.089 -12.21103 23.06073 
1 1 1  -18    2   10 o   74.117   8.2256   63.910   13.741   54.117   19.290   73.996   19.578   67.367   12.961   79.399   11.056 -12.03251 17.03607 
1 1 1  -18    2   11 o   91.019   7.8293   95.918   16.178  100.607   22.801   91.166   22.957   92.808   10.926   88.166   11.643 4.642410 15.96656 
1 1 1  -18    2   12 o   75.993   8.2450   67.193   14.134   72.871   19.898   61.411   20.079   78.684   11.360   71.873   12.648 6.810600 17.00056 
1 1 1  -18    2   13 o   47.869   9.9441   27.386   10.555   54.375   14.620  -1.9981   15.255   68.031   9.6446   28.913   12.515 39.11790 15.79976 
1 1 1  -18    2   14 o  125.304   7.6754  181.311   21.942  173.223   30.206  190.346   31.926  121.996   10.916  127.915   10.994 -5.919014 15.49284 
1 1 1  -18    2   15 o  224.374   12.152  584.614   62.271   0.0000   0.0000  584.614   62.271  ?   ?   224.374   12.152 0.000000 12.15179 
1 1 1  -18    2   16 o  107.181   11.335  134.385   27.429   0.0000   0.0000  134.385   27.429  ?   ?   107.181   11.335 0.000000 11.33490 
1 1 1  -18    2   17 o  176.447   11.704  362.332   47.076   0.0000   0.0000  362.332   47.076  ?   ?   176.447   11.704 0.000000 11.70424 
1 1 1  -18    2   18 o  171.111   8.0640  338.289   31.543  328.775   43.682  348.655   45.597  168.014   11.409  173.004   11.563 -4.990280 16.24420 
1 1 1  -18    2   19 o  141.185   7.9898  230.669   25.754  235.762   35.453  224.980   37.474  142.152   10.964  138.624   11.907 3.527664 16.18630 
1 1 1  -18    2   20 o  126.657   7.9695  185.889   23.023  193.842   31.907  177.252   33.252  128.752   10.913  122.830   11.960 5.921852 16.19084 
1 1 1  -18    2   21 o  361.077   14.213  1536.47  117.421   0.0000   0.0000  1536.47  117.421  ?   ?   361.077   14.213 0.000000 14.21337 
1 1 1  -18    2   22 o  317.049   9.4687  1169.50   68.743   0.0000   0.0000  1169.50   68.743  ?   ?   317.049   9.4687 0.000000 9.468698 
1 1 1  -18    2   23 o  171.299   9.7115  343.538   37.980   0.0000   0.0000  343.538   37.980  ?   ?   171.299   9.7115 0.000000 9.711479 
1 1 1  -18    2   24 o  154.903   9.3623  281.796   33.091   0.0000   0.0000  281.796   33.091  ?   ?   154.903   9.3623 0.000000 9.362285 
1 1 1  -18    2   25 o   76.911   8.6318   70.056   14.957   0.0000   0.0000   70.056   14.957  ?   ?    76.911   8.6318 0.000000 8.631788 
1 1 1  -18    2   26 o   45.222   9.7848   25.076   9.8488   0.0000   0.0000   25.076   9.8488  ?   ?    45.222   9.7848 0.000000 9.784822 
1 1 1  -18    2   27 o   76.929   7.8962   70.195   13.728   0.0000   0.0000   70.195   13.728  ?   ?    76.929   7.8962 0.000000 7.896169 
1 1 1  -18    2   28 o  113.598   7.2599  152.166   18.807   0.0000   0.0000  152.166   18.807  ?   ?   113.598   7.2599 0.000000 7.259864 
1 1 1  -18    2   29 o   48.674   9.3623   29.292   10.067   0.0000   0.0000   29.292   10.067  ?   ?    48.674   9.3623 0.000000 9.362297 
1 1 1  -18    2   30 o   76.215   7.7564   69.688   13.363   0.0000   0.0000   69.688   13.363  ?   ?    76.215   7.7564 0.000000 7.756389 
1 1 1  -18    2   31 o   90.637   7.4384   98.250   15.320   0.0000   0.0000   98.250   15.320  ?   ?    90.637   7.4384 0.000000 7.438411 
1 1 1  -18    2   32 o   44.921   9.7023   25.641   9.6987   0.0000   0.0000   25.641   9.6987  ?   ?    44.921   9.7023 0.000000 9.702295 
1 1 1  -18    2   33 o   13.047   6.6118 -34.1910   10.003   0.0000   0.0000 -34.1910   10.003  ?   ?    13.047   6.6118 0.000000 6.611815 
1 1 1  -18    2   34 o   18.759   9.1948 -23.2136   13.413   0.0000   0.0000 -23.2136   13.413  ?   ?    18.759   9.1948 0.000000 9.194808 
1 1 1  -18    3    1 o  543.276   13.654  3394.09  169.919  3264.78  240.428  3523.13  240.175  531.870   19.753  552.683   18.984 -20.81299 27.39697 
1 1 1  -18    3    2 o  326.876   9.6253  1227.60   72.048  1225.41  102.027  1229.79  101.757  326.193   13.674  326.782   13.613 -0.5893555 19.29524 
1 1 1  -18    3    3 o  645.063   15.715  4791.35  232.393  4930.09  329.020  4653.23  328.287  652.543   22.026  633.757   22.632 18.78595 31.58118 
1 1 1  -18    3    4 o  464.025   12.147  2477.41  129.102  2366.22  182.854  2587.93  182.302  452.527   17.660  473.455   16.823 -20.92819 24.39053 
1 1 1  -18    3    5 o  144.758   7.3939  241.129   24.455  207.685   34.240  275.957   34.941  133.936   11.256  154.665   9.9069 -20.72932 14.99450 
1 1 1  -18    3    6 o  422.946   11.387  2059.12  110.308  1956.91  156.112  2161.02  155.885  411.326   16.590  432.466   15.750 -21.14059 22.87543 
1 1 1  -18    3    7 o  213.112   8.0735  522.358   39.372  557.823   56.049  487.814   55.317  219.907   11.155  205.527   11.790 14.37964 16.23057 
1 1 1  -18    3    8 f  220.338   8.1797  558.513   41.245  580.853   58.589  536.566   58.073  224.324   11.431  215.529   11.799 8.794647 16.42771 
1 1 1  -18    3    9 o  202.273   7.9634  470.822   36.854  454.123   52.058  487.599   52.181  198.219   11.506  205.473   11.119 -7.254028 16.00080 
1 1 1  -18    3   10 o  201.624   8.0093  467.942   36.946  451.048   52.234  484.856   52.265  197.484   11.589  204.839   11.173 -7.354156 16.09735 
1 1 1  -18    3   11 o  374.180   10.635  1614.47   91.136  1669.95  128.779  1558.81  128.994  379.498   14.831  366.470   15.389 13.02759 21.37217 
1 1 1  -18    3   12 o  267.328   8.9504  823.474   54.774  862.881   77.384  783.908   77.540  273.004   12.397  260.043   13.049 12.96100 17.99878 
1 1 1  -18    3   13 o  133.947   7.6586  207.017   23.419  191.621   32.933  222.767   33.309  128.336   11.310  138.568   10.565 -10.23167 15.47698 
1 1 1  -18    3   14 o  210.332   8.2491  510.068   39.698  546.451   55.791  472.758   56.498  217.182   11.244  201.754   12.274 15.42746 16.64537 
1 1 1  -18    3   15 o  206.397   8.2385  491.368   38.902  476.173   54.586  507.053   55.457  202.503   11.810  209.029   11.619 -6.526321 16.56700 
1 1 1  -18    3   16 o  133.303   11.226  207.019   33.988   0.0000   0.0000  207.019   33.988  ?   ?   133.303   11.226 0.000000 11.22633 
1 1 1  -18    3   17 o  200.584   12.000  468.200   54.928   0.0000   0.0000  468.200   54.928  ?   ?   200.584   12.000 0.000000 12.00026 
1 1 1  -18    3   18 o  295.487   13.745  1020.00   92.854   0.0000   0.0000  1020.00   92.854  ?   ?   295.487   13.745 0.000000 13.74535 
1 1 1  -18    3   19 o  242.941   8.8266  682.714   49.076  663.636   68.676  702.623   70.156  238.392   12.611  245.347   12.515 -6.954605 17.76703 
1 1 1  -18    3   20 o  338.034   14.611  1343.88  112.960  1343.88  112.960   0.0000   0.0000  338.034   14.611  ?   ?  0.000000 14.61146 
1 1 1  -18    3   21 o  104.689   7.1463  127.065   17.048   0.0000   0.0000  127.065   17.048  ?   ?   104.689   7.1463 0.000000 7.146322 
1 1 1  -18    3   22 o   57.851   7.9943   39.471   10.319   0.0000   0.0000   39.471   10.319  ?   ?    57.851   7.9943 0.000000 7.994301 
1 1 1  -18    3   23 o  154.239   7.4074  276.319   26.115   0.0000   0.0000  276.319   26.115  ?   ?   154.239   7.4074 0.000000 7.407371 
1 1 1  -18    3   24 o  191.936   10.074  433.943   44.170   0.0000   0.0000  433.943   44.170  ?   ?   191.936   10.074 0.000000 10.07394 
1 1 1  -18    3   25 o  114.451   9.2125  154.812   23.967   0.0000   0.0000  154.812   23.967  ?   ?   114.451   9.2125 0.000000 9.212534 
1 1 1  -18    3   26 o  240.386   11.163  692.367   61.349   0.0000   0.0000  692.367   61.349  ?   ?   240.386   11.163 0.000000 11.16316 
1 1 1  -18    3   27 o   54.751   8.4972   36.117   10.320   0.0000   0.0000   36.117   10.320  ?   ?    54.751   8.4972 0.000000 8.497169 
1 1 1  -18    3   28 o   75.657   7.5830   68.026   12.975   0.0000   0.0000   68.026   12.975  ?   ?    75.657   7.5830 0.000000 7.582975 
1 1 1  -18    3   29 o   41.446   9.3084   21.374   8.6274   0.0000   0.0000   21.374   8.6274  ?   ?    41.446   9.3084 0.000000 9.308422 
1 1 1  -18    3   30 o  100.901   7.4659  121.269   17.147   0.0000   0.0000  121.269   17.147  ?   ?   100.901   7.4659 0.000000 7.465919 
1 1 1  -18    3   31 o   38.795   9.8713   19.060   8.7992   0.0000   0.0000   19.060   8.7992  ?   ?    38.795   9.8713 0.000000 9.871342 
1 1 1  -18    3   32 o   34.316   10.004   14.939   8.3510   0.0000   0.0000   14.939   8.3510  ?   ?    34.316   10.004 0.000000 10.00391 
1 1 1  -18    3   33 o   63.705   8.2128   49.915   11.715   0.0000   0.0000   49.915   11.715  ?   ?    63.705   8.2128 0.000000 8.212779 
1 1 1  -18    4    1 o  213.822   7.9619  525.291   38.959  525.006   55.029  525.577   55.164  213.510   11.283  213.624   11.305 -0.1145477 15.97179 
1 1 1  -18    4    2 o  160.898   7.4061  297.652   27.244  316.382   38.410  278.687   38.649  165.678   10.162  155.384   10.920 10.29466 14.91660 
1 1 1  -18    4    3 o  184.381   7.6281  390.790   32.173  385.458   45.474  396.134   45.525  182.842   10.898  185.379   10.759 -2.537292 15.31427 
1 1 1  -18    4    4 o  682.861   16.561  5377.97  259.254  4984.27  366.870  5770.69  366.411  654.562   24.492  705.096   22.698 -50.53412 33.39262 
1 1 1  -18    4    5 o   64.789   8.2922   48.982   12.034   43.080   16.385   55.894   17.732   60.104   12.306   68.771   11.664 -8.667427 16.95564 
1 1 1  -18    4    6 o  360.560   10.276  1495.83   84.854  1517.07  120.292  1474.79  119.713  362.431   14.507  357.310   14.646 5.120575 20.61478 
1 1 1  -18    4    7 o  165.566   7.6318  315.452   28.889  287.259   41.107  342.963   40.607  157.567   11.459  172.379   10.323 -14.81140 15.42289 
1 1 1  -18    4    8 o  215.924   8.1428  536.418   40.234  511.742   57.055  560.827   56.745  210.439   11.875  220.417   11.268 -9.977310 16.36995 
1 1 1  -18    4    9 o  226.440   8.2815  590.077   42.917  580.119   61.032  599.817   60.361  224.039   11.926  227.872   11.593 -3.833359 16.63234 
1 1 1  -18    4   10 o  193.144   7.9424  429.465   35.092  418.992   49.626  439.939   49.628  190.324   11.427  195.083   11.144 -4.758255 15.96087 
1 1 1  -18    4   11 o  149.009   7.5851  255.859   25.825  238.372   36.225  273.932   36.827  143.365   11.109  153.834   10.506 -10.46912 15.28969 
1 1 1  -18    4   12 o  186.622   7.9538  401.275   33.950  407.618   47.938  394.893   48.087  187.622   11.196  184.623   11.418 2.999695 15.99127 
1 1 1  -18    4   13 o   42.048   10.918   21.168   10.616   27.044   15.700   16.218   14.408   47.742   13.656   39.070   13.371 8.671455 19.11233 
1 1 1  -18    4   14 o   50.442   9.6752   30.316   10.781   35.946   13.979   22.052   16.937   54.758   11.503   44.365   14.485 10.39285 18.49658 
1 1 1  -18    4   15 o  157.390   7.8979  285.893   28.405  264.186   39.635  308.815   40.729  150.679   11.563  163.093   10.957 -12.41469 15.92968 
1 1 1  -18    4   16 o  184.279   11.751  394.829   49.385   0.0000   0.0000  394.829   49.385  ?   ?   184.279   11.751 0.000000 11.75147 
1 1 1  -18    4   17 o  292.749   13.605  999.379   91.057   0.0000   0.0000  999.379   91.057  ?   ?   292.749   13.605 0.000000 13.60537 
1 1 1  -18    4   18 o  169.538   11.772  335.207   45.467   0.0000   0.0000  335.207   45.467  ?   ?   169.538   11.772 0.000000 11.77168 
1 1 1  -18    4   20 o   25.420   10.372   2.8289   9.5471  -4.6949   12.368   13.923   15.018   24.477   10.904   37.585   13.584 -13.10885 17.41928 
1 1 1  -18    4   21 o   36.201   13.348   12.354   14.607   0.0000   0.0000   12.354   14.607  ?   ?    36.201   13.348 0.000000 13.34771 
1 1 1  -18    4   22 o   30.988   9.4703   11.214   7.3491   0.0000   0.0000   11.214   7.3491  ?   ?    30.988   9.4703 0.000000 9.470337 
1 1 1  -18    4   23 o  104.442   7.0611  126.909   16.807   0.0000   0.0000  126.909   16.807  ?   ?   104.442   7.0611 0.000000 7.061100 
1 1 1  -18    4   24 o   54.817   9.0860   36.036   11.018   0.0000   0.0000   36.036   11.018  ?   ?    54.817   9.0860 0.000000 9.085986 
1 1 1  -18    4   25 o  116.048   9.2070  159.245   24.293   0.0000   0.0000  159.245   24.293  ?   ?   116.048   9.2070 0.000000 9.207013 
1 1 1  -18    4   26 o   56.049   10.508   38.501   13.006   0.0000   0.0000   38.501   13.006  ?   ?    56.049   10.508 0.000000 10.50797 
1 1 1  -18    4   27 o  130.173   9.1744  201.893   27.203   0.0000   0.0000  201.893   27.203  ?   ?   130.173   9.1744 0.000000 9.174441 
1 1 1  -18    4   28 o   79.800   7.4987   75.578   13.557   0.0000   0.0000   75.578   13.557  ?   ?    79.800   7.4987 0.000000 7.498716 
1 1 1  -18    4   29 o  120.635   7.4496  172.534   20.501   0.0000   0.0000  172.534   20.501  ?   ?   120.635   7.4496 0.000000 7.449581 
1 1 1  -18    4   30 o   93.033   8.9702  104.843   18.894   0.0000   0.0000  104.843   18.894  ?   ?    93.033   8.9702 0.000000 8.970229 
1 1 1  -18    4   31 f   79.471   7.6069   75.839   13.690   0.0000   0.0000   75.839   13.690  ?   ?    79.471   7.6069 0.000000 7.606948 
1 1 1  -18    4   32 o   56.816   8.3195   39.695   10.515   0.0000   0.0000   39.695   10.515  ?   ?    56.816   8.3195 0.000000 8.319540 
1 1 1  -18    4   33 o   51.921   8.9612   33.759   10.281   0.0000   0.0000   33.759   10.281  ?   ?    51.921   8.9612 0.000000 8.961168 
1 1 1  -18    5    1 o  158.412   7.3992  288.534   26.796  283.527   37.802  293.591   37.990  156.771   10.580  159.554   10.444 -2.783356 14.86654 
1 1 1  -18    5    2 o  794.531   18.883  7285.57  343.931  7481.58  486.520  7089.77  486.263  802.083   26.496  780.464   27.220 21.61877 37.98618 
1 1 1  -18    5    3 o  198.901   7.8052  454.757   35.520  447.317   50.152  462.245   50.314  196.970   11.152  200.256   11.002 -3.285339 15.66597 
1 1 1  -18    5    4 o  375.131   10.510  1618.58   90.297  1632.81  127.815  1604.40  127.583  376.134   14.852  372.823   14.958 3.310425 21.07921 
1 1 1  -18    5    5 o  503.366   12.943  2919.39  149.231  2862.24  211.359  2976.20  210.732  497.048   18.582  506.979   18.161 -9.931488 25.98294 
1 1 1  -18    5    6 o  312.281   9.4882  1121.85   67.846  1123.77   96.220  1119.95   95.679  311.974   13.486  311.452   13.432 0.5217590 19.03393 
1 1 1  -18    5    7 o  106.413   7.4595  130.672   18.082  118.773   25.580  142.556   25.564  100.966   11.242  110.869   10.171 -9.903160 15.16046 
1 1 1  -18    5    8 o  190.462   7.8996  417.470   34.417  433.013   49.229  402.609   48.135  193.607   11.139  186.641   11.303 6.965942 15.86925 
1 1 1  -18    5    9 o  214.082   8.1438  527.484   39.895  546.403   56.760  509.012   56.085  217.469   11.425  209.833   11.706 7.635757 16.35737 
1 1 1  -18    5   10 o  480.633   12.593  2668.25  138.630  2552.21  196.293  2783.74  195.814  468.059   18.329  489.208   17.488 -21.14899 25.33393 
1 1 1  -18    5   11 o  289.527   9.2233  965.873   61.139  1013.95   86.759  918.449   86.172  295.941   12.819  281.503   13.391 14.43768 18.53780 
1 1 1  -18    5   12 o  187.616   7.9482  405.587   34.108  443.635   48.632  368.757   47.848  195.801   10.877  178.306   11.772 17.49498 16.02776 
1 1 1  -18    5   13 o  189.101   11.528  414.677   49.735  414.677   49.735   0.0000   0.0000  189.101   11.528  ?   ?  0.000000 11.52753 
1 1 1  -18    5   14 o  149.415   7.8241  257.617   26.706  245.222   38.005  269.708   37.536  145.191   11.512  152.436   10.812 -7.245102 15.79322 
1 1 1  -18    5   15 o   78.329   8.2575   71.438   14.605   73.614   20.361   69.131   20.961   78.951   11.595   76.299   12.410 2.651970 16.98380 
1 1 1  -18    5   16 o  185.016   8.1762  395.121   34.593  365.364   48.475  426.001   49.381  177.171   12.006  191.529   11.297 -14.35799 16.48522 
1 1 1  -18    5   17 o  256.281   12.854  765.152   75.277   0.0000   0.0000  765.152   75.277  ?   ?   256.281   12.854 0.000000 12.85394 
1 1 1  -18    5   19 o  112.409   11.661  148.384   29.614   0.0000   0.0000  148.384   29.614  ?   ?   112.409   11.661 0.000000 11.66132 
1 1 1  -18    5   20 o  350.388   15.229  1449.97  122.030   0.0000   0.0000  1449.97  122.030  ?   ?   350.388   15.229 0.000000 15.22851 
1 1 1  -18    5   21 o  159.594   8.1512  295.550   29.723  268.614   41.378  324.268   42.724  151.026   12.051  166.284   11.275 -15.25864 16.50294 
1 1 1  -18    5   22 o  235.371   8.2188  643.490   44.279   0.0000   0.0000  643.490   44.279  ?   ?   235.371   8.2188 0.000000 8.218836 
1 1 1  -18    5   23 o   40.109   10.558   19.575   9.8390   0.0000   0.0000   19.575   9.8390  ?   ?    40.109   10.558 0.000000 10.55827 
1 1 1  -18    5   24 o   80.443   7.8450   76.049   14.283   0.0000   0.0000   76.049   14.283  ?   ?    80.443   7.8450 0.000000 7.844988 
1 1 1  -18    5   25 o   44.234   10.076   24.006   9.9888   0.0000   0.0000   24.006   9.9888  ?   ?    44.234   10.076 0.000000 10.07635 
1 1 1  -18    5   26 o  156.572   9.5367  291.239   34.068   0.0000   0.0000  291.239   34.068  ?   ?   156.572   9.5367 0.000000 9.536711 
1 1 1  -18    5   27 o  148.565   9.3891  263.436   31.813   0.0000   0.0000  263.436   31.813  ?   ?   148.565   9.3891 0.000000 9.389056 
1 1 1  -18    5   28 o  231.214   11.021  650.773   58.248   0.0000   0.0000  650.773   58.248  ?   ?   231.214   11.021 0.000000 11.02093 
1 1 1  -18    5   29 o  126.334   7.3451  189.021   21.181   0.0000   0.0000  189.021   21.181  ?   ?   126.334   7.3451 0.000000 7.345128 
1 1 1  -18    5   30 o   96.269   7.4594  110.384   16.334   0.0000   0.0000  110.384   16.334  ?   ?    96.269   7.4594 0.000000 7.459421 
1 1 1  -18    5   31 o   51.562   8.9659   32.948   10.213   0.0000   0.0000   32.948   10.213  ?   ?    51.562   8.9659 0.000000 8.965945 
1 1 1  -18    5   32 o   29.939   9.7191   10.909   7.6308   0.0000   0.0000   10.909   7.6308  ?   ?    29.939   9.7191 0.000000 9.719101 
1 1 1  -18    5   33 o   38.775   9.6813   19.252   8.5788   0.0000   0.0000   19.252   8.5788  ?   ?    38.775   9.6813 0.000000 9.681263 
1 1 1  -18    6    1 o  350.830   10.046  1414.64   80.712  1455.23  114.508  1374.55  113.784  355.371   14.084  345.320   14.405 10.05051 20.14585 
1 1 1  -18    6    2 o  323.379   9.6054  1202.04   71.129  1154.91  100.751  1248.87  100.432  316.474   13.921  329.199   13.336 -12.72476 19.27796 
1 1 1  -18    6    3 o  621.375   15.277  4449.89  217.621  4219.08  307.821  4680.53  307.703  602.789   22.314  635.348   21.156 -32.55896 30.74886 
1 1 1  -18    6    4 o  242.326   8.4174  675.138   46.689  741.673   66.511  610.500   65.556  253.682   11.466  229.984   12.481 23.69800 16.94858 
1 1 1  -18    6    5 o  201.644   7.9201  467.617   36.540  510.644   51.968  425.547   51.388  210.440   10.809  191.946   11.734 18.49396 15.95367 
1 1 1  -18    6    6 o  338.906   9.9308  1321.79   77.072  1450.21  109.374  1195.12  108.622  354.418   13.486  321.452   14.780 32.96628 20.00795 
1 1 1  -18    6    7 o  288.064   9.1321  954.878   60.229  1041.11   85.666  870.589   84.697  300.306   12.471  274.393   13.506 25.91342 18.38299 
1 1 1  -18    6    8 o  304.747   9.4016  1069.09   65.602  1099.44   93.038  1039.09   92.516  308.409   13.190  299.751   13.498 8.658051 18.87241 
1 1 1  -18    6    9 f  201.172   8.0503  465.866   37.051  469.352   52.928  462.517   51.884  201.478   11.507  200.023   11.362 1.455246 16.17109 
1 1 1  -18    6   10 o  182.261   7.8903  382.576   32.890  372.746   46.650  392.292   46.377  179.434   11.400  184.153   11.036 -4.718689 15.86679 
1 1 1  -18    6   11 o  408.155   11.272  1923.47  105.370  1846.46  149.293  1999.90  148.739  398.285   16.386  414.797   15.670 -16.51221 22.67281 
1 1 1  -18    6   12 o  340.963   10.106  1341.48   78.903  1398.06  111.844  1285.43  111.328  347.004   14.089  332.540   14.640 14.46454 20.31792 
1 1 1  -18    6   13 o  148.257   7.7716  253.571   26.321  277.856   37.752  230.599   36.717  154.784   10.705  140.809   11.474 13.97475 15.69250 
1 1 1  -18    6   14 o  128.755   7.7231  191.455   22.691  202.393   32.783  181.396   31.438  131.911   10.939  124.804   11.104 7.106812 15.58757 
1 1 1  -18    6   15 o  156.980   7.8350  284.395   28.106  314.543   40.083  255.232   39.422  164.650   10.677  148.051   11.711 16.59886 15.84732 
1 1 1  -18    6   16 o  248.715   8.8654  714.276   50.467  673.783   71.446  754.600   71.297  240.534   13.005  254.814   12.241 -14.27911 17.86001 
1 1 1  -18    6   18 o  137.012   11.412  219.292   35.519   0.0000   0.0000  219.292   35.519  ?   ?   137.012   11.412 0.000000 11.41187 
1 1 1  -18    6   19 o  222.879   12.388  580.679   63.047   0.0000   0.0000  580.679   63.047  ?   ?   222.879   12.388 0.000000 12.38824 
1 1 1  -18    6   20 o  217.065   12.481  552.625   61.845   0.0000   0.0000  552.625   61.845  ?   ?   217.065   12.481 0.000000 12.48099 
1 1 1  -18    6   21 o  151.225   8.1137  265.562   28.025  261.161   39.184  270.170   40.098  148.976   11.564  151.514   11.633 -2.538620 16.40311 
1 1 1  -18    6   22 o   91.415   8.3616   97.846   17.329  115.772   24.068   78.548   24.971   98.854   10.796   80.217   14.093 18.63674 17.75299 
1 1 1  -18    6   23 o   39.729   11.239   19.130   10.692   0.0000   0.0000   19.130   10.692  ?   ?    39.729   11.239 0.000000 11.23852 
1 1 1  -18    6   24 o   95.871   7.8495  107.812   17.101   0.0000   0.0000  107.812   17.101  ?   ?    95.871   7.8495 0.000000 7.849471 
1 1 1  -18    6   25 o   70.865   8.1465   59.511   12.994   0.0000   0.0000   59.511   12.994  ?   ?    70.865   8.1465 0.000000 8.146543 
1 1 1  -18    6   26 o   81.695   7.7181   78.845   14.283   0.0000   0.0000   78.845   14.283  ?   ?    81.695   7.7181 0.000000 7.718119 
1 1 1  -18    6   27 o   80.398   9.2695   77.766   16.772   0.0000   0.0000   77.766   16.772  ?   ?    80.398   9.2695 0.000000 9.269477 
1 1 1  -18    6   28 o   28.561   10.387   8.4312   8.7991   0.0000   0.0000   8.4312   8.7991  ?   ?    28.561   10.387 0.000000 10.38713 
1 1 1  -18    6   29 o   84.814   9.0386   87.026   17.303   0.0000   0.0000   87.026   17.303  ?   ?    84.814   9.0386 0.000000 9.038589 
1 1 1  -18    6   30 o  105.938   7.4129  133.549   17.889   0.0000   0.0000  133.549   17.889  ?   ?   105.938   7.4129 0.000000 7.412887 
1 1 1  -18    6   31 o   61.690   9.5819   47.328   13.111   0.0000   0.0000   47.328   13.111  ?   ?    61.690   9.5819 0.000000 9.581879 
1 1 1  -18    6   32 o   41.294   9.6440   21.721   8.9634   0.0000   0.0000   21.721   8.9634  ?   ?    41.294   9.6440 0.000000 9.644007 
1 1 1  -18    6   33 f   17.464   7.7637  -1.7457   6.2356   0.0000   0.0000  -1.7457   6.2356  ?   ?    17.464   7.7637 0.000000 7.763680 
1 1 1  -18    7    1 o  149.898   7.3058  258.446   25.029  221.225   35.542  295.063   35.253  138.283   11.311  159.999   9.6563 -21.71564 14.87192 
1 1 1  -18    7    2 f  728.705   17.503  6129.62  292.395  6136.56  414.079  6122.71  412.940  726.100   24.913  725.297   24.872 0.8029785 35.20374 
1 1 1  -18    7    3 o  267.269   8.7448  821.249   53.507  810.076   76.061  832.196   75.287  265.019   12.555  268.660   12.256 -3.640656 17.54571 
1 1 1  -18    7    4 f  637.396   15.633  4688.65  228.432  4660.15  323.266  4717.07  322.839  632.853   22.317  636.782   22.149 -3.929016 31.44264 
1 1 1  -18    7    5 o  369.693   10.457  1573.09   88.532  1570.17  125.394  1576.00  125.014  368.569   14.871  369.269   14.798 -0.6994934 20.97929 
1 1 1  -18    7    6 o  512.005   13.146  3024.30  154.177  3185.62  218.309  2863.76  217.771  523.958   18.203  496.418   19.172 27.53976 26.43688 
1 1 1  -18    7    7 o  354.972   10.250  1451.04   83.322  1486.57  118.225  1415.99  117.450  358.486   14.415  349.799   14.679 8.686401 20.57377 
1 1 1  -18    7    8 o   58.880   8.9051   40.754   11.645   47.921   17.163   34.641   15.852   63.412   12.250   53.730   13.010 9.682140 17.86959 
1 1 1  -18    7    9 o  370.909   10.552  1585.88   89.632  1667.12  127.120  1505.56  126.401  379.312   14.647  360.245   15.341 19.06641 21.21000 
1 1 1  -18    7   10 f  524.515   13.482  3183.55  161.977  3131.05  229.346  3235.79  228.795  517.578   19.363  526.367   18.992 -8.789307 27.12267 
1 1 1  -18    7   11 o  139.326   7.6360  223.864   24.296  232.902   34.828  215.297   33.910  141.697   10.803  136.181   10.954 5.515976 15.38531 
1 1 1  -18    7   12 o   74.956   7.9571   65.358   13.464   57.180   18.770   74.028   19.325   69.323   12.259   79.360   10.911 -10.03766 16.41149 
1 1 1  -18    7   13 o  204.715   8.2152  483.184   38.475  457.303   54.492  508.915   54.333  198.478   12.033  209.557   11.352 -11.07945 16.54283 
1 1 1  -18    7   14 o  248.411   8.8057  711.906   50.066  692.500   71.138  730.952   70.475  244.132   12.755  250.956   12.287 -6.823990 17.71100 
1 1 1  -18    7   15 o  276.876   9.2445  885.153   58.595  811.854   83.151  957.455   82.584  263.964   13.789  287.097   12.578 -23.13300 18.66414 
1 1 1  -18    7   16 o  304.019   9.6728  1068.44   67.329  981.742   95.493  1154.15   94.945  289.912   14.413  314.865   13.183 -24.95331 19.53290 
1 1 1  -18    7   17 o  106.987   7.9403  132.652   19.336  108.380   27.310  157.049   27.380   95.740   12.761  116.041   10.403 -20.30171 16.46371 
1 1 1  -18    7   18 f  134.512   7.9573  209.398   24.428  187.096   34.557  231.671   34.535  126.307   12.082  140.971   10.768 -14.66344 16.18386 
1 1 1  -18    7   19 o  107.107   11.592  135.018   28.010   0.0000   0.0000  135.018   28.010  ?   ?   107.107   11.592 0.000000 11.59232 
1 1 1  -18    7   20 f   80.542   12.089   77.415   21.632   0.0000   0.0000   77.415   21.632  ?   ?    80.542   12.089 0.000000 12.08887 
1 1 1  -18    7   21 o   35.780   12.549   13.464   12.726   0.0000   0.0000   13.464   12.726  ?   ?    35.780   12.549 0.000000 12.54921 
1 1 1  -18    7   22 o   34.525   11.399   13.467   10.477   6.5979   13.388   24.322   16.829   31.400   12.466   45.326   14.407 -13.92637 19.05133 
1 1 1  -18    7   23 o  158.081   12.441  298.743   44.724   0.0000   0.0000  298.743   44.724  ?   ?   158.081   12.441 0.000000 12.44148 
1 1 1  -18    7   24 f  195.395   8.0494  446.473   35.979   0.0000   0.0000  446.473   35.979  ?   ?   195.395   8.0494 0.000000 8.049438 
1 1 1  -18    7   25 f   88.868   7.6231   92.912   15.380   0.0000   0.0000   92.912   15.380  ?   ?    88.868   7.6231 0.000000 7.623080 
1 1 1  -18    7   26 o  171.780   7.6490  346.558   30.046   0.0000   0.0000  346.558   30.046  ?   ?   171.780   7.6490 0.000000 7.648989 
1 1 1  -18    7   27 o   33.982   10.090   14.093   8.4303   0.0000   0.0000   14.093   8.4303  ?   ?    33.982   10.090 0.000000 10.09034 
1 1 1  -18    7   28 o   54.871   10.056   37.258   12.184   0.0000   0.0000   37.258   12.184  ?   ?    54.871   10.056 0.000000 10.05633 
1 1 1  -18    7   29 o   46.915   10.298   27.622   10.771   0.0000   0.0000   27.622   10.771  ?   ?    46.915   10.298 0.000000 10.29819 
1 1 1  -18    7   30 o   35.674   10.956   15.875   9.8203   0.0000   0.0000   15.875   9.8203  ?   ?    35.674   10.956 0.000000 10.95591 
1 1 1  -18    7   31 o   29.351   9.6924   10.279   7.5745   0.0000   0.0000   10.279   7.5745  ?   ?    29.351   9.6924 0.000000 9.692376 
1 1 1  -18    7   32 o   23.390   9.0070   4.8413   6.8150   0.0000   0.0000   4.8413   6.8150  ?   ?    23.390   9.0070 0.000000 9.007033 
1 1 1  -18    8    1 o  205.003   7.8378  483.101   36.767  461.200   52.265  504.558   51.731  199.964   11.449  209.247   10.821 -9.283997 15.75374 
1 1 1  -18    8    2 o  314.023   9.4540  1133.87   67.980  1096.75   96.877  1169.88   95.416  308.292   13.742  318.519   13.095 -10.22766 18.98240 
1 1 1  -18    8    3 o  449.941   11.899  2331.15  122.626  2261.57  174.065  2399.70  172.781  442.067   17.209  455.542   16.573 -13.47540 23.89150 
1 1 1  -18    8    4 o  484.507   12.555  2705.28  139.331  2849.65  197.576  2562.44  196.517  496.057   17.401  470.116   18.269 25.94189 25.23031 
1 1 1  -18    8    5 f  679.153   16.509  5334.28  257.037  5765.85  363.952  4904.82  363.059  703.021   22.612  647.357   24.509 55.66449 33.34640 
1 1 1  -18    8    6 o  206.788   8.0065  491.982   37.883  476.903   53.858  506.747   53.295  203.165   11.612  209.510   11.136 -6.345322 16.08928 
1 1 1  -18    8    7 o  212.768   8.1073  520.957   39.472  515.701   56.114  526.105   55.533  211.248   11.632  213.410   11.392 -2.161560 16.28175 
1 1 1  -18    8    8 o  581.504   14.604  3913.05  194.528  3930.47  275.411  3895.71  274.797  580.009   20.747  577.411   20.794 2.598511 29.37367 
1 1 1  -18    8    9 o  235.953   8.4461  641.083   45.612  650.506   64.799  631.827   64.216  237.141   11.958  233.690   12.027 3.450470 16.96035 
1 1 1  -18    8   10 o  194.374   8.0415  435.222   35.755  419.218   51.111  450.560   50.036  190.214   11.779  197.337   11.105 -7.122559 16.18876 
1 1 1  -18    8   11 o   84.507   8.0425   82.887   15.393  119.221   23.280   54.660   20.519  101.193   10.173   67.509   13.726 33.68383 17.08526 
1 1 1  -18    8   12 o  157.759   7.6912  286.962   27.732  297.440   39.692  276.968   38.761  160.157   10.875  154.498   11.016 5.659302 15.48004 
1 1 1  -18    8   13 o  319.774   9.8369  1180.52   72.025  1098.50  102.156  1261.59  101.564  307.143   14.550  329.562   13.472 -22.41873 19.82887 
1 1 1  -18    8   14 o  241.064   8.7466  670.463   48.256  620.352   68.613  719.513   67.882  230.945   13.012  249.052   11.924 -18.10706 17.64954 
1 1 1  -18    8   15 o  376.058   10.859  1636.66   93.519  1518.95  132.709  1752.77  131.808  360.197   16.112  387.575   14.863 -27.37726 21.92049 
1 1 1  -18    8   16 o   90.851   11.824   97.258   24.043   97.258   24.043   0.0000   0.0000   90.851   11.824  ?   ?  0.000000 11.82444 
1 1 1  -18    8   17 o  352.578   10.523  1440.52   84.958  1381.82  120.741  1498.08  119.564  343.200   15.386  357.772   14.609 -14.57263 21.21621 
1 1 1  -18    8   18 o  164.757   11.557  316.982   43.372   0.0000   0.0000  316.982   43.372  ?   ?   164.757   11.557 0.000000 11.55662 
1 1 1  -18    8   19 o   49.391   10.614   29.406   11.659   36.836   16.723   22.378   16.264   55.016   13.388   44.113   14.178 10.90286 19.49986 
1 1 1  -18    8   20 o  150.434   11.513  265.913   39.403   0.0000   0.0000  265.913   39.403  ?   ?   150.434   11.513 0.000000 11.51311 
1 1 1  -18    8   21 o  124.753   12.295  184.859   34.706   0.0000   0.0000  184.859   34.706  ?   ?   124.753   12.295 0.000000 12.29511 
1 1 1  -18    8   22 o  193.679   12.471  446.090   55.076   0.0000   0.0000  446.090   55.076  ?   ?   193.679   12.471 0.000000 12.47076 
1 1 1  -18    8   23 o   55.393   15.497   38.478   20.447   0.0000   0.0000   38.478   20.447  ?   ?    55.393   15.497 0.000000 15.49690 
1 1 1  -18    8   24 o   56.876   15.358   41.056   20.489   0.0000   0.0000   41.056   20.489  ?   ?    56.876   15.358 0.000000 15.35752 
1 1 1  -18    8   25 f   74.034   7.8835   64.846   13.174   0.0000   0.0000   64.846   13.174  ?   ?    74.034   7.8835 0.000000 7.883510 
1 1 1  -18    8   26 o  100.442   7.3656  118.765   16.842   0.0000   0.0000  118.765   16.842  ?   ?   100.442   7.3656 0.000000 7.365603 
1 1 1  -18    8   27 f   58.824   8.6881   41.832   11.364   0.0000   0.0000   41.832   11.364  ?   ?    58.824   8.6881 0.000000 8.688060 
1 1 1  -18    8   28 o  216.819   8.2774  558.655   41.067   0.0000   0.0000  558.655   41.067  ?   ?   216.819   8.2774 0.000000 8.277439 
1 1 1  -18    8   29 o   51.603   9.0319   32.718   10.296   0.0000   0.0000   32.718   10.296  ?   ?    51.603   9.0319 0.000000 9.031915 
1 1 1  -18    8   30 o   16.324   7.4124  -3.2005   6.0307   0.0000   0.0000  -3.2005   6.0307  ?   ?    16.324   7.4124 0.000000 7.412409 
1 1 1  -18    8   32 o   35.417   10.355   15.941   8.9357   0.0000   0.0000   15.941   8.9357  ?   ?    35.417   10.355 0.000000 10.35482 
1 1 1  -18    9    1 o  557.416   13.925  3579.01  177.935  3606.83  252.552  3551.59  250.734  557.847   19.780  553.551   19.790 4.296204 27.98049 
1 1 1  -18    9    2 f  345.883   9.9966  1376.19   79.181  1292.60  112.734  1457.58  111.240  334.497   14.738  355.429   13.678 -20.93173 20.10686 
1 1 1  -18    9    3 f  227.259   8.1742  593.930   42.516  588.033   60.885  599.542   59.398  225.725   11.807  227.982   11.401 -2.256256 16.41323 
1 1 1  -18    9    4 o  318.556   9.5402  1167.62   69.591  1226.62   99.168  1110.38   97.683  325.933   13.300  309.993   13.780 15.93970 19.15164 
1 1 1  -18    9    5 o  267.944   8.8019  826.017   53.992  797.026   76.696  854.499   76.020  262.646   12.776  272.062   12.220 -9.416107 17.67952 
1 1 1  -18    9    6 o  207.269   11.256  496.192   53.282   0.0000   0.0000  496.192   53.282  ?   ?   207.269   11.256 0.000000 11.25593 
1 1 1  -18    9    7 o  234.357   8.3904  632.140   45.004  660.144   64.158  605.012   63.145  239.034   11.744  228.756   12.084 10.27823 16.85092 
1 1 1  -18    9    8 o  390.973   10.921  1762.88   97.784  1759.45  138.845  1766.25  137.737  389.363   15.587  390.164   15.430 -0.8014221 21.93232 
1 1 1  -18    9    9 o  303.664   9.4682  1062.63   65.831  1045.60   93.604  1079.30   92.602  300.359   13.630  305.259   13.265 -4.900146 19.01882 
1 1 1  -18    9   10 o   71.926   8.1701   60.269   13.233   74.232   19.727   48.846   17.843   79.454   11.136   63.914   12.626 15.54053 16.83507 
1 1 1  -18    9   11 o  511.199   13.286  3028.00  155.567  2989.34  220.417  3066.37  219.596  505.048   19.072  511.709   18.752 -6.660797 26.74617 
1 1 1  -18    9   12 o  418.593   11.535  2026.56  110.585  2092.90  156.940  1961.13  155.848  423.567   16.192  409.804   16.624 13.76318 23.20658 
1 1 1  -18    9   13 o  131.583   7.6801  199.900   23.066  192.312   32.892  207.244   32.356  128.510   11.279  133.550   10.657 -5.039856 15.51727 
1 1 1  -18    9   14 o  108.318   7.6603  135.713   18.899  136.834   27.235  134.672   26.247  108.227   11.136  107.419   10.805 0.8076096 15.51637 
1 1 1  -18    9   15 o  278.402   13.376  902.830   85.119  902.830   85.119   0.0000   0.0000  278.402   13.376  ?   ?  0.000000 13.37598 
1 1 1  -18    9   16 o  109.203   8.0813  138.200   20.088  148.658   28.962  128.505   27.885  112.705   11.365  104.610   11.835 8.094490 16.40823 
1 1 1  -18    9   17 f  115.800   11.469  157.088   30.048   0.0000   0.0000  157.088   30.048  ?   ?   115.800   11.469 0.000000 11.46949 
1 1 1  -18    9   18 o  145.515   8.0335  245.186   26.695  232.517   37.872  257.696   37.633  140.855   11.838  148.516   11.135 -7.660309 16.25160 
1 1 1  -18    9   19 o  146.877   8.0196  250.097   26.900  250.447   38.487  249.763   37.613  146.091   11.587  145.964   11.329 0.1266174 16.20519 
1 1 1  -18    9   20 o  148.728   11.679  260.548   39.502   0.0000   0.0000  260.548   39.502  ?   ?   148.728   11.679 0.000000 11.67945 
1 1 1  -18    9   21 o  219.280   12.566  569.782   62.901   0.0000   0.0000  569.782   62.901  ?   ?   219.280   12.566 0.000000 12.56560 
1 1 1  -18    9   22 o  127.281   11.865  193.141   34.221   0.0000   0.0000  193.141   34.221  ?   ?   127.281   11.865 0.000000 11.86481 
1 1 1  -18    9   23 o  122.152   12.137  179.362   33.537   0.0000   0.0000  179.362   33.537  ?   ?   122.152   12.137 0.000000 12.13674 
1 1 1  -18    9   24 o  110.461   12.619  148.423   31.382   0.0000   0.0000  148.423   31.382  ?   ?   110.461   12.619 0.000000 12.61912 
1 1 1  -18    9   25 o  106.998   12.832  140.647   30.849   0.0000   0.0000  140.647   30.849  ?   ?   106.998   12.832 0.000000 12.83234 
1 1 1  -18    9   26 o   67.384   15.129   58.875   22.797   0.0000   0.0000   58.875   22.797  ?   ?    67.384   15.129 0.000000 15.12945 
1 1 1  -18    9   27 o  125.221   7.3487  184.938   21.003   0.0000   0.0000  184.938   21.003  ?   ?   125.221   7.3487 0.000000 7.348724 
1 1 1  -18    9   28 o   51.895   8.9524   32.942   10.266   0.0000   0.0000   32.942   10.266  ?   ?    51.895   8.9524 0.000000 8.952427 
1 1 1  -18    9   29 o   63.939   7.8508   49.163   11.266   0.0000   0.0000   49.163   11.266  ?   ?    63.939   7.8508 0.000000 7.850831 
1 1 1  -18    9   30 o   47.243   9.0054   27.725   9.3972   0.0000   0.0000   27.725   9.3972  ?   ?    47.243   9.0054 0.000000 9.005425 
1 1 1  -18    9   31 o   22.606   9.2475   2.8649   7.6121   0.0000   0.0000   2.8649   7.6121  ?   ?    22.606   9.2475 0.000000 9.247517 
1 1 1  -18   10    1 o  180.433   7.5975  374.422   31.355  354.875   44.775  393.233   43.923  175.296   11.201  184.652   10.418 -9.355255 15.29707 
1 1 1  -18   10    2 o  456.349   11.974  2398.93  125.159  2426.65  177.970  2371.81  176.049  457.838   16.986  452.626   16.997 5.212463 24.02944 
1 1 1  -18   10    3 o  269.615   8.7781  836.162   54.183  831.885   77.318  840.289   75.953  268.424   12.600  269.823   12.312 -1.399384 17.61642 
1 1 1  -18   10    4 o  279.264   8.9476  897.294   57.208  844.942   81.880  947.223   79.964  270.373   13.251  286.481   12.204 -16.10870 18.01427 
1 1 1  -18   10    5 o  212.727   8.0135  520.659   39.009  540.874   55.892  501.459   54.470  216.427   11.304  208.349   11.448 8.077118 16.08882 
1 1 1  -18   10    6 o  156.691   7.5297  282.703   26.968  283.638   38.837  281.832   37.476  156.566   10.888  156.111   10.533 0.4545135 15.14961 
1 1 1  -18   10    7 o  579.349   14.563  3885.39  193.260  3668.43  274.039  4100.06  272.589  559.751   21.395  592.536   20.097 -32.78436 29.35363 
1 1 1  -18   10    8 o  429.835   11.615  2132.91  114.346  2203.14  162.495  2064.02  160.937  435.365   16.310  421.235   16.699 14.13019 23.34264 
1 1 1  -18   10    9 o  366.783   10.524  1552.18   88.394  1516.36  125.715  1587.20  124.312  361.234   15.215  369.758   14.695 -8.523346 21.15257 
1 1 1  -18   10   10 o  283.601   9.1648  927.195   59.506  938.010   84.697  916.653   83.621  284.428   13.024  281.169   13.008 3.259338 18.40789 
1 1 1  -18   10   11 o  277.859   9.1239  890.313   58.039  915.603   82.638  865.696   81.531  280.953   12.865  273.123   13.059 7.829865 18.33169 
1 1 1  -18   10   12 o  415.350   11.479  1995.49  109.197  2076.40  155.068  1915.90  153.796  421.876   16.063  404.978   16.601 16.89780 23.10023 
1 1 1  -18   10   13 o  156.717   7.7939  283.367   27.913  270.575   39.925  295.598   39.039  152.535   11.502  159.613   10.732 -7.077789 15.73132 
1 1 1  -18   10   14 o   40.431   12.983   18.516   13.639   18.516   13.639   0.0000   0.0000   40.431   12.983  ?   ?  0.000000 12.98258 
1 1 1  -18   10   15 o  153.905   7.9337  273.623   27.897  298.774   40.483  250.878   38.497  160.269   11.087  146.704   11.540 13.56580 16.00263 
1 1 1  -18   10   16 o  147.136   11.112  252.251   37.204   0.0000   0.0000  252.251   37.204  ?   ?   147.136   11.112 0.000000 11.11198 
1 1 1  -18   10   17 o   37.191   13.155   14.135   14.007   14.135   14.007   0.0000   0.0000   37.191   13.155  ?   ?  0.000000 13.15533 
1 1 1  -18   10   18 o   64.323   8.8005   48.727   12.637   46.081   18.312   51.132   17.461   61.611   13.351   65.220   12.125 -3.609974 18.03517 
1 1 1  -18   10   19 o  101.734   8.3705  120.612   19.349   96.363   26.886  146.664   27.867   89.600   13.509  111.627   11.034 -22.02699 17.44286 
1 1 1  -18   10   20 o  103.475   8.4025  125.026   19.760   85.540   27.897  164.786   27.994   83.591   15.114  118.351   10.424 -34.75967 18.36025 
1 1 1  -18   10   21 o  161.879   11.845  310.645   43.653   0.0000   0.0000  310.645   43.653  ?   ?   161.879   11.845 0.000000 11.84514 
1 1 1  -18   10   22 o   51.642   14.149   33.114   17.243   0.0000   0.0000   33.114   17.243  ?   ?    51.642   14.149 0.000000 14.14878 
1 1 1  -18   10   23 o   22.850   10.287  -5.1018   11.326   0.0000   0.0000  -5.1018   11.326  ?   ?    22.850   10.287 0.000000 10.28739 
1 1 1  -18   10   24 o   85.971   12.682   90.746   24.245   0.0000   0.0000   90.746   24.245  ?   ?    85.971   12.682 0.000000 12.68223 
1 1 1  -18   10   25 o  105.122   12.346  135.512   29.185   0.0000   0.0000  135.512   29.185  ?   ?   105.122   12.346 0.000000 12.34556 
1 1 1  -18   10   26 o   41.258   13.979   20.387   15.742   0.0000   0.0000   20.387   15.742  ?   ?    41.258   13.979 0.000000 13.97864 
1 1 1  -18   10   27 o   80.411   13.489   82.246   23.986   0.0000   0.0000   82.246   23.986  ?   ?    80.411   13.489 0.000000 13.48889 
1 1 1  -18   10   28 o   52.612   8.2398   33.552   9.6122   0.0000   0.0000   33.552   9.6122  ?   ?    52.612   8.2398 0.000000 8.239820 
1 1 1  -18   10   29 o  100.505   7.2903  120.062   16.683   0.0000   0.0000  120.062   16.683  ?   ?   100.505   7.2903 0.000000 7.290331 
1 1 1  -18   10   30 o   38.281   9.2673   18.430   8.0447   0.0000   0.0000   18.430   8.0447  ?   ?    38.281   9.2673 0.000000 9.267305 
1 1 1  -18   11    1 o  261.981   8.5575  789.283   51.325  834.689   73.441  745.934   71.759  269.010   11.939  254.219   12.350 14.79114 17.17711 
1 1 1  -18   11    2 o  501.786   12.871  2903.45  147.938  2855.26  210.209  2950.74  208.236  496.015   18.519  504.411   18.037 -8.395142 25.85160 
1 1 1  -18   11    3 o  440.106   11.677  2232.11  117.705  2305.48  167.647  2160.78  165.298  446.127   16.420  431.794   16.731 14.33313 23.44229 
1 1 1  -18   11    4 o  341.459   9.9442  1342.40   77.758  1311.72  111.029  1371.93  108.933  336.705   14.418  344.488   13.822 -7.782898 19.97290 
1 1 1  -18   11    5 o  364.982   10.348  1534.56   86.497  1562.71  123.405  1507.38  121.274  367.395   14.682  360.818   14.692 6.576355 20.77051 
1 1 1  -18   11    6 o  518.303   13.280  3104.64  157.660  3048.33  224.060  3159.87  221.885  511.322   19.149  520.847   18.613 -9.524658 26.70425 
1 1 1  -18   11    7 o   40.653   10.203   19.779   9.4925   20.752   13.112   18.708   13.760   42.165   12.600   40.718   13.036 1.446259 18.13003 
1 1 1  -18   11    8 o   60.531   8.6384   42.998   11.647   39.065   17.236   46.303   15.801   56.991   13.417   62.384   11.471 -5.393402 17.65216 
1 1 1  -18   11    9 o  105.432   7.6649  128.490   18.399  118.236   26.425  138.141   25.635  100.530   11.684  108.976   10.387 -8.445900 15.63289 
1 1 1  -18   11   10 o  277.827   9.1125  889.966   57.959  867.585   82.760  911.509   81.196  273.415   13.243  280.413   12.664 -6.997681 18.32356 
1 1 1  -18   11   11 o  196.487   8.0537  445.034   36.200  436.383   52.037  453.146   50.392  193.944   11.759  197.764   11.160 -3.819153 16.21219 
1 1 1  -18   11   12 o  209.428   8.3030  505.782   39.784  505.345   57.154  506.192   55.413  208.656   11.999  208.913   11.616 -0.2570801 16.70069 
1 1 1  -18   11   13 o  294.714   13.634  1010.77   91.862  1010.77   91.862   0.0000   0.0000  294.714   13.634  ?   ?  0.000000 13.63377 
1 1 1  -18   11   14 o  106.823   7.6874  132.072   18.700  141.310   27.118  123.696   25.820  110.001   10.897  102.803   11.134 7.197716 15.57874 
1 1 1  -18   11   15 o  120.584   10.992  169.727   30.051   0.0000   0.0000  169.727   30.051  ?   ?   120.584   10.992 0.000000 10.99152 
1 1 1  -18   11   16 o  162.572   8.0660  305.570   29.967  314.490   43.299  297.369   41.517  164.196   11.577  159.680   11.417 4.515366 16.25985 
1 1 1  -18   11   17 o  110.663   8.0418  142.106   20.262  160.681   29.765  126.065   27.661  117.069   11.228  103.419   11.883 13.64967 16.34852 
1 1 1  -18   11   18 o  100.511   7.9870  117.485   18.252  124.182   26.334  111.293   25.321  102.618   11.385   97.025   11.614 5.593048 16.26416 
1 1 1  -18   11   19 o   63.135   9.9556   47.475   13.932   28.444   19.137   68.940   20.323   48.984   15.336   75.805   12.101 -26.82133 19.53528 
1 1 1  -18   11   20 o   41.122   10.898   20.525   10.438   32.845   13.589   2.7957   16.301   51.872   11.706   31.820   13.320 20.05250 17.73308 
1 1 1  -18   11   21 o  159.090   8.6685  295.788   31.495  346.242   46.464  252.902   42.838  170.731   11.947  145.317   12.996 25.41446 17.65303 
1 1 1  -18   11   22 o  119.917   8.7853  168.991   23.984  174.986   35.915  164.165   32.221  120.206   13.253  116.864   12.207 3.342392 18.01790 
1 1 1  -18   11   23 f   77.425   13.431   74.168   22.975   0.0000   0.0000   74.168   22.975  ?   ?    77.425   13.431 0.000000 13.43115 
1 1 1  -18   11   24 o   76.499   7.7742   69.141   13.444   0.0000   0.0000   69.141   13.444  ?   ?    76.499   7.7742 0.000000 7.774167 
1 1 1  -18   11   25 o   87.611   12.768   95.234   24.891   0.0000   0.0000   95.234   24.891  ?   ?    87.611   12.768 0.000000 12.76838 
1 1 1  -18   11   26 o   48.515   14.688   30.204   17.733   0.0000   0.0000   30.204   17.733  ?   ?    48.515   14.688 0.000000 14.68775 
1 1 1  -18   11   27 o   59.782   14.701   46.872   20.004   0.0000   0.0000   46.872   20.004  ?   ?    59.782   14.701 0.000000 14.70078 
1 1 1  -18   11   28 o  114.139   12.856  164.174   33.054   0.0000   0.0000  164.174   33.054  ?   ?   114.139   12.856 0.000000 12.85573 
1 1 1  -18   11   29 o   50.066   14.511   33.532   17.617   0.0000   0.0000   33.532   17.617  ?   ?    50.066   14.511 0.000000 14.51121 
1 1 1  -18   11   30 f   84.861   14.139   95.285   26.538   0.0000   0.0000   95.285   26.538  ?   ?    84.861   14.139 0.000000 14.13889 
1 1 1  -18   12    1 o  307.683   9.2630  1089.16   65.262  1141.76   93.267  1038.70   91.351  314.479   12.965  299.864   13.322 14.61456 18.58952 
1 1 1  -18   12    2 o  359.349   10.177  1486.64   83.754  1498.83  119.427  1474.83  117.488  360.013   14.500  357.141   14.380 2.872162 20.42126 
1 1 1  -18   12    3 o   58.844   8.1070   40.531   10.646   54.072   16.048   29.889   14.227   67.728   10.690   49.949   12.465 17.77870 16.42148 
1 1 1  -18   12    4 o  227.362   8.2053  594.870   42.697  565.939   61.229  622.255   59.571  221.235   12.119  232.151   11.227 -10.91586 16.51997 
1 1 1  -18   12    5 o  155.575   7.4638  278.727   26.542  295.309   38.240  263.313   36.869  159.792   10.497  150.816   10.734 8.975967 15.01373 
1 1 1  -18   12    6 o  300.293   9.2707  1038.72   63.744  1092.25   91.279  987.759   89.057  307.225   12.990  292.056   13.337 15.16821 18.61717 
1 1 1  -18   12    7 o  196.836   7.9731  446.239   35.903  379.288   51.424  509.910   50.149  180.780   12.485  210.087   10.446 -29.30670 16.27848 
1 1 1  -18   12    8 o  346.303   10.112  1383.31   80.192  1354.34  114.580  1411.13  112.272  341.470   14.671  348.751   14.072 -7.280701 20.32899 
1 1 1  -18   12    9 o  224.827   8.2807  582.427   42.606  593.975   61.271  571.615   59.286  226.434   11.845  222.152   11.682 4.282318 16.63659 
1 1 1  -18   12   10 o  133.657   7.6265  206.145   23.271  209.896   33.660  202.710   32.208  134.388   11.023  132.101   10.728 2.287323 15.38128 
1 1 1  -18   12   11 o  122.909   7.7136  174.486   21.624  170.112   31.064  178.599   30.121  120.812   11.349  123.924   10.708 -3.112007 15.60309 
1 1 1  -18   12   12 o  110.078   11.701  141.724   29.074  141.724   29.074   0.0000   0.0000  110.078   11.701  ?   ?  0.000000 11.70052 
1 1 1  -18   12   13 f  288.113   9.3864  958.752   61.913  920.765   88.616  994.978   86.538  281.104   13.793  292.521   12.937 -11.41763 18.91082 
1 1 1  -18   12   14 o   85.458   11.121   85.933   21.271   0.0000   0.0000   85.933   21.271  ?   ?    85.458   11.121 0.000000 11.12114 
1 1 1  -18   12   15 o  117.947   7.7725  161.007   20.899  137.923   30.158  182.332   28.987  108.277   12.372  125.137   10.193 -16.85998 16.02970 
1 1 1  -18   12   16 o  170.193   8.1554  335.068   31.726  392.097   46.328  284.702   43.537  183.462   11.067  155.918   12.280 27.54395 16.53062 
1 1 1  -18   12   17 o  160.948   8.0973  300.033   29.780  324.207   43.184  278.112   41.123  166.499   11.382  154.054   11.732 12.44478 16.34644 
1 1 1  -18   12   18 o  198.049   8.5394  455.184   38.679  387.169   54.957  521.942   54.447  181.001   13.339  211.152   11.289 -30.15160 17.47458 
1 1 1  -18   12   19 o   24.258   10.065   1.8328   9.1870 -11.8552   11.697   23.876   14.843   20.727   9.7256   44.656   13.420 -23.92882 16.57345 
1 1 1  -18   12   20 o  245.529   9.2866  704.194   52.176  735.071   75.601  676.110   72.101  248.426   13.324  238.276   13.252 10.14944 18.79171 
1 1 1  -18   12   21 o  139.435   8.6488  227.689   27.509  252.440   41.004  207.429   37.097  145.250   12.434  131.568   12.448 13.68135 17.59383 
1 1 1  -18   12   22 o  151.989   8.5734  271.008   29.751  298.368   43.517  246.997   40.766  157.731   12.128  143.213   12.543 14.51765 17.44771 
1 1 1  -18   12   23 o  123.371   8.7624  179.544   24.621  162.270   36.646  193.756   33.240  114.636   14.251  126.893   11.553 -12.25679 18.34625 
1 1 1  -18   12   24 o   62.468   8.3996   46.642   11.724   0.0000   0.0000   46.642   11.724  ?   ?    62.468   8.3996 0.000000 8.399567 
1 1 1  -18   12   25 o   28.974   10.099   9.1546   8.2347   0.0000   0.0000   9.1546   8.2347  ?   ?    28.974   10.099 0.000000 10.09949 
1 1 1  -18   12   26 o   45.844   8.9628   25.761   9.0818   0.0000   0.0000   25.761   9.0818  ?   ?    45.844   8.9628 0.000000 8.962839 
1 1 1  -18   12   27 o   25.097   9.1649   6.3006   6.8602   0.0000   0.0000   6.3006   6.8602  ?   ?    25.097   9.1649 0.000000 9.164879 
1 1 1  -18   12   28 o   43.875   14.943   24.298   17.990   0.0000   0.0000   24.298   17.990  ?   ?    43.875   14.943 0.000000 14.94261 
1 1 1  -18   12   29 o   20.991   9.8868 -11.6511   12.290   0.0000   0.0000 -11.6511   12.290  ?   ?    20.991   9.8868 0.000000 9.886769 
1 1 1  -18   13    1 o  190.230   7.6575  416.321   33.325  430.899   47.769  402.499   46.514  193.188   10.830  186.681   10.916 6.506500 15.37696 
1 1 1  -18   13    2 o  658.058   16.032  5011.29  241.849  5066.32  343.247  4957.04  340.818  658.105   22.786  650.908   22.876 7.196289 32.28791 
1 1 1  -18   13    3 o  136.352   7.3079  214.170   22.759  199.201   33.172  227.483   31.284  131.036   11.149  140.270   9.7903 -9.233719 14.83722 
1 1 1  -18   13    4 o  215.730   8.0053  535.658   39.522  549.303   56.978  523.006   54.865  217.999   11.441  212.726   11.291 5.273087 16.07465 
1 1 1  -18   13    5 o  391.313   10.816  1766.02   96.935  1822.66  138.527  1711.67  135.691  396.341   15.275  384.015   15.445 12.32672 21.72264 
1 1 1  -18   13    6 o  204.901   7.9325  483.465   37.190  485.042   53.790  482.021   51.477  204.716   11.508  204.154   11.040 0.5621948 15.94734 
1 1 1  -18   13    7 o  148.873   7.5845  255.470   25.799  248.915   37.142  261.582   35.863  146.467   11.146  150.271   10.476 -3.804688 15.29621 
1 1 1  -18   13    8 o  269.568   8.8922  837.527   54.876  798.568   78.532  874.704   76.714  262.369   13.098  274.832   12.206 -12.46307 17.90411 
1 1 1  -18   13    9 o  131.261   7.5509  198.806   22.626  183.456   32.856  212.650   31.203  125.498   11.550  135.424   10.124 -9.925819 15.35878 
1 1 1  -18   13   10 o  266.478   8.9313  818.890   54.483  818.659   78.241  819.108   75.913  265.574   12.890  265.747   12.496 -0.1726990 17.95253 
1 1 1  -18   13   11 o  175.051   11.484  355.816   45.828  355.816   45.828   0.0000   0.0000  175.051   11.484  ?   ?  0.000000 11.48353 
1 1 1  -18   13   12 o  493.440   12.992  2827.03  146.832  2716.41  209.241  2934.36  206.097  480.165   19.047  499.792   18.017 -19.62723 26.21844 
1 1 1  -18   13   13 o  249.119   12.241  721.495   69.696   0.0000   0.0000  721.495   69.696  ?   ?   249.119   12.241 0.000000 12.24141 
1 1 1  -18   13   14 f  126.757   7.9142  185.870   22.883  148.367   33.544  218.514   31.295  112.172   13.303  137.123   10.025 -24.95098 16.65752 
1 1 1  -18   13   15 o  168.342   8.0439  327.653   30.953  302.698   44.784  350.478   42.830  160.868   12.235  173.528   10.820 -12.66010 16.33364 
1 1 1  -18   13   16 o   77.702   8.3417   70.537   14.627   76.868   20.875   64.431   20.501   80.476   11.654   73.317   12.654 7.158447 17.20312 
1 1 1  -18   13   17 o  147.664   8.2028  252.968   27.658  245.536   40.033  259.755   38.257  144.422   12.206  148.848   11.296 -4.425369 16.63068 
1 1 1  -18   13   18 o  106.857   8.2980  133.115   20.168  117.703   28.869  147.807   28.187   99.206   13.007  111.915   11.134 -12.70941 17.12157 
1 1 1  -18   13   19 o  195.273   8.6951  444.262   38.826  470.790   56.484  420.500   53.458  199.376   12.420  188.374   12.449 11.00282 17.58497 
1 1 1  -18   13   20 o  134.224   8.4896  210.626   25.989  205.146   38.580  215.180   35.165  130.744   13.046  134.589   11.508 -3.845245 17.39581 
1 1 1  -18   13   21 o   50.807   11.917   31.832   13.638   28.092   23.168   33.815   16.872   49.212   16.951   52.109   13.877 -2.897854 21.90689 
1 1 1  -18   13   22 o  131.055   8.6535  202.039   25.853  185.653   38.681  215.267   34.756  123.126   13.950  134.053   11.418 -10.92665 18.02689 
1 1 1  -18   13   23 o   74.560   10.411   67.190   17.310   91.007   28.239   52.854   21.909   84.882   15.064   64.280   15.123 20.60226 21.34510 
1 1 1  -18   13   24 o  121.853   6.4619  173.418   17.986  208.006   36.877  162.622   20.603  130.320   12.496  117.533   7.6889 12.78754 14.67245 
1 1 1  -18   13   25 o  100.038   7.4897  118.121   17.052   0.0000   0.0000  118.121   17.052  ?   ?   100.038   7.4897 0.000000 7.489749 
1 1 1  -18   13   26 o   84.096   7.5654   83.848   14.429   0.0000   0.0000   83.848   14.429  ?   ?    84.096   7.5654 0.000000 7.565444 
1 1 1  -18   13   27 o   25.687   9.3891   6.6376   7.2024   0.0000   0.0000   6.6376   7.2024  ?   ?    25.687   9.3891 0.000000 9.389109 
1 1 1  -18   13   28 o   61.642   7.9666   45.859   10.995   0.0000   0.0000   45.859   10.995  ?   ?    61.642   7.9666 0.000000 7.966568 
1 1 1  -18   14    1 o  396.033   10.794  1807.18   97.903  1894.68  139.723  1722.78  137.223  404.517   15.094  385.582   15.556 18.93497 21.67519 
1 1 1  -18   14    2 o  458.895   12.010  2429.80  126.240  2494.30  179.755  2367.02  177.331  463.444   16.948  451.372   17.169 12.07236 24.12474 
1 1 1  -18   14    3 o  357.275   10.203  1471.01   83.478  1387.71  119.092  1551.47  117.046  345.903   15.055  366.071   13.973 -20.16809 20.53984 
1 1 1  -18   14    4 o  346.886   10.004  1386.84   79.471  1406.37  113.716  1368.20  111.108  348.340   14.271  343.608   14.135 4.731842 20.08632 
1 1 1  -18   14    5 o  192.958   7.7746  428.750   34.320  472.598   49.975  389.613   47.214  202.177   10.822  183.442   11.282 18.73451 15.63314 
1 1 1  -18   14    6 o  231.200   8.2948  615.716   43.892  614.744   63.475  616.606   60.761  230.391   12.060  230.844   11.518 -0.4536591 16.67668 
1 1 1  -18   14    7 o  316.184   9.5726  1152.81   69.305  1160.66   99.390  1145.39   96.691  316.259   13.742  314.247   13.453 2.011353 19.23065 
1 1 1  -18   14    8 o  248.036   8.5498  709.042   48.542  758.184   70.036  663.610   67.341  255.839   11.975  239.240   12.320 16.59903 17.18073 
1 1 1  -18   14    9 o  105.501   7.6634  128.708   18.408  157.542   26.652  102.408   25.455  116.446   10.083   93.329   12.189 23.11691 15.81881 
1 1 1  -18   14   10 o  113.662   11.223  150.722   28.861  150.722   28.861   0.0000   0.0000  113.662   11.223  ?   ?  0.000000 11.22251 
1 1 1  -18   14   11 o  382.196   10.883  1689.79   95.253  1583.54  136.408  1790.91  133.069  367.922   16.213  391.948   14.837 -24.02539 21.97663 
1 1 1  -18   14   12 o   54.059   9.8508   34.781   11.758   48.400   16.907   22.024   16.364   63.609   12.035   44.080   14.226 19.52850 18.63414 
1 1 1  -18   14   13 o  272.918   9.1438  860.659   57.127  840.446   82.456  879.316   79.221  268.444   13.442  274.878   12.606 -6.434509 18.42764 
1 1 1  -18   14   14 f  249.406   8.8692  719.237   50.629  688.219   73.271  747.578   70.038  242.674   13.221  253.342   12.094 -10.66806 17.91816 
1 1 1  -18   14   15 o   57.406   9.2985   39.075   11.819   33.352   16.768   44.724   16.661   52.453   13.772   60.903   12.356 -8.450371 18.50223 
1 1 1  -18   14   16 o   75.149   8.6697   66.195   14.662   64.824   20.328   67.681   21.169   73.507   12.511   75.087   12.754 -1.579407 17.86573 
1 1 1  -18   14   17 o  159.278   8.1849  294.513   29.786  282.763   43.478  304.905   40.888  154.814   12.353  161.218   11.132 -6.404358 16.62872 
1 1 1  -18   14   18 o   70.400   10.178   58.995   15.950   35.075   25.414   74.542   20.488   54.368   17.743   78.887   11.682 -24.51945 21.24327 
1 1 1  -18   14   19 o  190.167   8.6101  421.756   37.438  402.409   54.990  438.471   51.113  183.660   13.148  192.558   11.633 -8.897629 17.55552 
1 1 1  -18   14   20 o  213.172   8.8762  531.709   43.282  507.837   62.917  553.155   59.634  205.653   13.419  215.560   12.116 -9.907471 18.07960 
1 1 1  -18   14   21 o  135.864   8.5689  216.702   26.553  239.191   40.378  199.567   35.245  140.871   12.637  128.869   12.071 12.00197 17.47593 
1 1 1  -18   14   22 o   38.559   12.057   17.822   11.832   17.945   20.989   17.765   14.325   42.334   15.923   39.319   13.335 3.015102 20.76938 
1 1 1  -18   14   23 o   71.151   10.374   61.388   16.423   74.283   25.775   52.574   21.309   76.242   15.280   64.086   14.803 12.15546 21.27410 
1 1 1  -18   14   24 o   52.806   11.483   34.846   13.505   18.189   22.816   43.827   16.754   42.770   16.478   58.897   12.777 -16.12717 20.85118 
1 1 1  -18   14   25 o   32.833   10.288   12.930   8.6102   0.0000   0.0000   12.930   8.6102  ?   ?    32.833   10.288 0.000000 10.28779 
1 1 1  -18   14   26 o   87.657   7.4975   91.078   14.922   0.0000   0.0000   91.078   14.922  ?   ?    87.657   7.4975 0.000000 7.497534 
1 1 1  -18   14   27 o   31.525   9.5399   12.126   7.4823   0.0000   0.0000   12.126   7.4823  ?   ?    31.525   9.5399 0.000000 9.539874 
1 1 1  -18   15    1 o  312.433   9.3136  1124.03   66.633  1236.76   95.715  1018.02   92.818  327.087   12.789  296.519   13.692 30.56805 18.73584 
1 1 1  -18   15    2 o  189.105   7.7240  411.681   33.414  400.202   48.116  422.374   46.438  185.975   11.340  191.181   10.638 -5.205887 15.54831 
1 1 1  -18   15    3 o  308.779   9.3264  1098.41   65.942  1132.05   94.487  1066.47   92.073  312.687   13.211  303.466   13.267 9.220581 18.72298 
1 1 1  -18   15    4 o  230.722   8.2372  613.033   43.498  592.921   62.679  631.718   60.415  226.280   12.127  233.738   11.309 -7.458038 16.58179 
1 1 1  -18   15    5 o  182.026   7.6811  381.649   31.980  376.448   46.231  386.421   44.285  180.275   11.242  182.759   10.616 -2.483490 15.46253 
1 1 1  -18   15    6 o  169.896   7.5998  332.581   29.524  346.289   42.779  320.113   40.799  172.912   10.847  166.236   10.764 6.676361 15.28113 
1 1 1  -18   15    7 o  513.188   13.126  3051.10  154.291  3350.94  220.160  2761.71  216.292  535.369   17.964  485.124   19.488 50.24542 26.50462 
1 1 1  -18   15    8 o  365.688   10.441  1544.26   87.436  1559.92  125.254  1529.38  122.113  366.120   14.955  362.597   14.721 3.523346 20.98486 
1 1 1  -18   15    9 o  218.002   11.965  551.438   59.567  551.438   59.567   0.0000   0.0000  218.002   11.965  ?   ?  0.000000 11.96497 
1 1 1  -18   15   10 f  374.809   10.613  1624.26   91.097  1769.47  130.712  1487.12  127.029  389.707   14.657  356.844   15.566 32.86203 21.38062 
1 1 1  -18   15   11 o   92.218   7.7782   98.614   16.290   86.094   24.839  108.063   21.579   85.152   13.147   96.237   9.9235 -11.08453 16.47202 
1 1 1  -18   15   12 o  348.602   10.244  1406.05   81.777  1522.31  117.750  1297.73  113.660  361.180   14.249  333.146   14.920 28.03406 20.63137 
1 1 1  -18   15   13 o  317.582   9.8351  1167.53   71.517  1121.06  102.934  1210.90   99.438  309.387   14.554  322.044   13.499 -12.65674 19.85039 
1 1 1  -18   15   14 o  165.355   8.0305  316.259   30.350  306.607   44.823  324.431   41.243  161.860   12.169  166.871   10.840 -5.011093 16.29683 
1 1 1  -18   15   15 o   77.067   8.6566   69.543   15.030   61.009   22.655   76.251   20.087   70.845   14.440   80.203   11.233 -9.358543 18.29415 
1 1 1  -18   15   16 o  177.312   8.1375  364.563   32.989  344.196   48.251  382.439   45.205  170.978   12.394  180.781   10.959 -9.803192 16.54461 
1 1 1  -18   15   17 o  126.628   8.3479  186.774   24.098  164.218   37.810  202.204   31.272  116.834   14.423  131.188   10.486 -14.35371 17.83152 
1 1 1  -18   15   18 o  122.632   8.4656  175.611   23.653  183.306   37.243  170.409   30.622  123.661   13.349  119.947   11.268 3.714630 17.46891 
1 1 1  -18   15   19 o  231.380   9.0131  626.013   47.716  607.854   70.132  641.665   65.110  225.144   13.652  232.321   12.269 -7.176819 18.35501 
1 1 1  -18   15   20 o   34.212   11.607   13.044   10.854   6.2973   17.959   16.927   13.623   34.649   14.192   38.587   13.004 -3.937996 19.24927 
1 1 1  -18   15   21 o   56.886   11.063   39.626   13.907   53.188   23.347   32.167   17.314   64.539   15.888   50.689   14.288 13.85054 21.36806 
1 1 1  -18   15   22 o   69.814   10.033   58.831   15.597   27.019   26.401   75.886   19.331   48.999   17.965   79.104   10.953 -30.10427 21.04120 
1 1 1  -18   15   23 o   49.683   12.155   31.022   13.728   43.225   22.305   23.581   17.417   57.584   16.213   44.130   14.702 13.45386 21.88579 
1 1 1  -18   15   24 o   70.997   10.004   61.259   15.831   58.548   25.761   62.904   20.068   66.314   16.899   70.736   12.849 -4.422447 21.22893 
1 1 1  -18   15   25 o   90.231   7.5370   96.347   15.448   0.0000   0.0000   96.347   15.448  ?   ?    90.231   7.5370 0.000000 7.536994 
1 1 1  -18   15   26 o   40.703   9.9588   20.702   9.2152   0.0000   0.0000   20.702   9.2152  ?   ?    40.703   9.9588 0.000000 9.958782 
1 1 1  -18   16    1 o  433.448   11.535  2168.42  114.517  2144.42  163.648  2191.45  160.308  429.443   16.654  434.325   16.129 -4.882172 23.18409 
1 1 1  -18   16    2 o  150.421   7.2284  260.614   24.853  303.224   36.338  223.164   34.067  161.967   9.8330  138.722   10.797 23.24496 14.60383 
1 1 1  -18   16    3 o  126.886   10.559  186.864   30.436  186.864   30.436   0.0000   0.0000  126.886   10.559  ?   ?  0.000000 10.55908 
1 1 1  -18   16    4 o  111.165   7.3513  142.673   18.629  132.464   27.185  151.712   25.579  106.550   11.302  114.331   9.8553 -7.780632 14.99514 
1 1 1  -18   16    5 o  198.711   7.8536  454.878   35.705  442.406   51.623  466.317   49.438  195.387   11.577  200.758   10.782 -5.370621 15.82001 
1 1 1  -18   16    6 o  393.764   10.922  1791.01   98.499  1762.59  141.011  1818.09  137.648  388.975   15.847  395.307   15.218 -6.332275 21.97045 
1 1 1  -18   16    7 o  229.833   8.3840  608.877   44.100  579.004   63.712  636.352   61.102  223.349   12.493  234.418   11.404 -11.06932 16.91569 
1 1 1  -18   16    8 o   44.425   13.611   22.934   15.168   22.934   15.168   0.0000   0.0000   44.425   13.611  ?   ?  0.000000 13.61115 
1 1 1  -18   16    9 o  192.029   7.9383  425.251   34.870  420.246   50.694  429.746   48.040  190.221   11.682  192.523   10.930 -2.301285 15.99754 
1 1 1  -18   16   10 o  115.576   7.4236  154.376   19.565  147.210   28.723  160.579   26.724  112.232   11.318  117.499   10.017 -5.267578 15.11405 
1 1 1  -18   16   11 o  207.436   11.274  499.701   53.412   0.0000   0.0000  499.701   53.412  ?   ?   207.436   11.274 0.000000 11.27431 
1 1 1  -18   16   12 o  316.559   9.7682  1159.70   70.803  1163.51  102.325  1156.21   98.071  315.417   14.188  314.666   13.628 0.7515869 19.67239 
1 1 1  -18   16   13 o   74.491   8.2235   64.805   13.810   74.090   21.642   58.429   17.935   78.877   12.376   70.029   11.576 8.847839 16.94590 
1 1 1  -18   16   14 f  161.705   7.9206  302.665   29.272  285.455   43.300  317.151   39.725  155.980   12.207  164.923   10.562 -8.943375 16.14204 
1 1 1  -18   16   15 o   64.507   8.9904   49.128   12.934   41.873   19.870   54.463   17.038   58.443   14.814   67.439   11.429 -8.995079 18.70986 
1 1 1  -18   16   16 o  128.743   8.2012  192.849   24.079  204.925   36.598  183.632   31.974  131.551   12.277  124.784   11.300 6.767738 16.68588 
1 1 1  -18   16   17 o   54.872   10.775   36.426   13.069   46.863   23.291   31.629   15.790   61.318   16.293   50.759   13.382 10.55854 21.08423 
1 1 1  -18   16   18 o   36.667   12.167   15.247   11.932   41.073   22.520   5.1663   14.070   57.379   16.337   31.086   12.626 26.29309 20.64761 
1 1 1  -18   16   19 o   86.108   8.9741   87.575   17.455   96.138   29.459   82.943   21.668   88.051   15.140   82.920   11.726 5.131096 19.14988 
1 1 1  -18   16   20 f   25.503   9.9779   4.7831   8.4661  -7.4682   16.546   9.1281   9.8537   27.417   12.380   30.258   10.994 -2.840462 16.55717 
1 1 1  -18   16   21 o  105.565   8.3933  131.416   20.145  169.638   31.728  105.600   26.075  118.480   11.840   92.927   12.561 25.55263 17.26180 
1 1 1  -18   16   22 o   71.947   9.7902   62.405   15.729   87.371   26.367   48.613   19.598   83.306   14.323   61.803   14.140 21.50345 20.12634 
1 1 1  -18   16   23 o   25.711   10.749   2.1882   10.596   17.067   20.666  -3.1189   12.342   41.247   15.734   24.730   10.962 16.51687 19.17640 
1 1 1  -18   16   24 o   32.123   11.944   10.273   11.741   16.825   21.039   7.3099   14.149   41.144   15.830   31.848   12.758 9.295259 20.33167 
1 1 1  -18   16   25 o   63.853   7.2034   48.456   10.360   56.029   22.770   46.478   11.634   65.128   15.480   62.136   8.3813 2.991871 17.60343 
1 1 1  -18   17    1 o  222.219   7.9810  568.585   40.591  588.225   58.943  550.869   55.981  225.501   11.439  218.242   11.227 7.259338 16.02844 
1 1 1  -18   17    2 o  178.430   7.5048  366.657   30.629  362.215   44.739  370.576   42.021  176.850   11.091  179.015   10.283 -2.165344 15.12443 
1 1 1  -18   17    3 o  244.626   8.3744  689.369   46.894  642.274   67.694  732.820   65.022  235.361   12.592  251.719   11.297 -16.35800 16.91687 
1 1 1  -18   17    4 o  184.046   7.6360  390.220   32.147  393.518   46.982  387.317   44.083  184.300   11.173  182.942   10.556 1.358200 15.37073 
1 1 1  -18   17    5 f  340.894   9.9130  1340.86   77.386  1361.14  111.175  1321.81  107.785  342.281   14.199  337.365   13.967 4.915375 19.91722 
1 1 1  -18   17    6 o  196.549   7.8643  445.208   35.363  441.533   51.366  448.519   48.758  195.130   11.534  196.803   10.849 -1.672958 15.83501 
1 1 1  -18   17    7 o  185.346   11.502  398.672   48.631  398.672   48.631   0.0000   0.0000  185.346   11.502  ?   ?  0.000000 11.50195 
1 1 1  -18   17    8 o  272.829   9.0201  859.011   56.338  759.768   81.396  950.281   78.058  255.346   13.958  286.263   11.921 -30.91716 18.35573 
1 1 1  -18   17    9 o  190.808   7.9509  420.025   34.702  415.148   50.471  424.398   47.791  188.984   11.707  191.251   10.946 -2.267349 16.02741 
1 1 1  -18   17   10 o   93.732   10.904  102.995   22.994   0.0000   0.0000  102.995   22.994  ?   ?    93.732   10.904 0.000000 10.90428 
1 1 1  -18   17   11 o  238.667   8.6119  658.145   47.041  607.358   68.214  704.198   64.958  228.062   13.103  246.118   11.545 -18.05630 17.46333 
1 1 1  -18   17   12 o  182.643   7.9857  385.560   33.355  380.837   48.878  389.676   45.632  180.616   11.871  182.959   10.929 -2.343231 16.13582 
1 1 1  -18   17   13 o  117.700   7.6880  160.554   20.630  130.900   30.626  185.189   27.913  105.083   12.990  126.048   9.7355 -20.96448 16.23299 
1 1 1  -18   17   14 o  181.660   8.0719  382.351   33.531  350.290   49.393  409.757   45.667  172.536   12.574  187.331   10.678 -14.79498 16.49635 
1 1 1  -18   17   15 o   29.467   10.874   8.0626   9.6972   21.873   18.260   2.6378   11.444   44.306   15.055   27.256   11.264 17.04997 18.80219 
1 1 1  -18   17   16 f  163.246   8.1170  309.907   30.281  337.285   45.981  288.940   40.239  168.939   11.950  156.563   11.287 12.37614 16.43773 
1 1 1  -18   17   17 o   64.987   9.5311   50.317   13.778   59.898   24.686   45.983   16.604   69.191   15.898   61.372   12.231 7.819439 20.05849 
1 1 1  -18   17   18 o  179.301   8.3814  375.488   34.355  458.362   52.659  314.071   45.332  196.425   11.748  162.203   12.282 34.22198 16.99634 
1 1 1  -18   17   19 o  101.128   8.4702  120.291   19.456  122.826   32.136  118.824   24.446   99.869   14.457   99.695   10.872 0.1738892 18.08868 
1 1 1  -18   17   20 o   49.271   10.596   29.812   11.613   31.228   20.149   29.107   14.210   50.179   15.740   48.326   12.673 1.852749 20.20752 
1 1 1  -18   17   21 o   60.775   9.7386   44.712   13.110   45.537   22.062   44.262   16.300   59.394   15.892   59.603   12.336 -0.2090187 20.11810 
1 1 1  -18   17   22 o   42.596   11.841   22.622   11.979   31.991   23.038   19.150   14.024   50.558   16.909   40.023   13.187 10.53463 21.44352 
1 1 1  -18   17   23 o   37.234   11.818   16.756   11.329   52.517   22.614   4.7739   13.089   63.333   15.664   29.554   12.112 33.77824 19.80056 
1 1 1  -18   17   24 o  126.624   8.6522  190.844   24.965  211.299   39.503  177.242   32.212  129.992   13.450  120.089   11.855 9.903587 17.92929 
1 1 1  -18   17   25 o   58.859   10.544   43.049   13.705   16.823   24.792   54.592   16.447   42.333   16.912   66.128   11.252 -23.79521 20.31315 
1 1 1  -18   18    1 o  134.512   9.7366  209.538   29.821   0.0000   0.0000  209.538   29.821  ?   ?   134.512   9.7366 0.000000 9.736609 
1 1 1  -18   18    2 o  387.824   10.705  1736.48   95.086  1717.31  136.447  1754.58  132.579  384.157   15.526  388.534   14.913 -4.377319 21.52757 
1 1 1  -18   18    3 o  145.034   7.2854  242.457   24.145  227.684   35.377  255.339   33.036  140.006   11.113  148.528   9.7566 -8.521774 14.78850 
1 1 1  -18   18    4 o  172.451   7.5129  342.676   29.630  337.669   43.358  347.063   40.585  170.646   11.144  173.162   10.270 -2.515686 15.15484 
1 1 1  -18   18    5 o  312.572   9.4242  1127.19   67.453  1178.49   97.354  1079.81   93.545  318.581   13.360  304.911   13.416 13.66925 18.93320 
1 1 1  -18   18    6 o  141.240   11.067  231.907   35.548  231.907   35.548   0.0000   0.0000  141.240   11.067  ?   ?  0.000000 11.06711 
1 1 1  -18   18    7 o  324.838   9.7432  1218.79   72.473  1205.01  104.658  1231.48  100.455  321.610   14.231  325.392   13.496 -3.782349 19.61261 
1 1 1  -18   18    8 o  327.472   9.7881  1239.22   73.398  1263.24  106.005  1217.10  101.729  329.219   14.078  323.261   13.759 5.957977 19.68516 
1 1 1  -18   18    9 o  289.148   12.816  972.919   84.739   0.0000   0.0000  972.919   84.739  ?   ?   289.148   12.816 0.000000 12.81577 
1 1 1  -18   18   10 f   22.840   9.4748   1.4780   8.1397   0.4260   11.687   2.4693   11.344   26.339   11.165   27.169   11.220 -0.8300495 15.82880 
1 1 1  -18   18   11 o   48.024   10.038   27.684   10.695   42.463   15.723   14.957   14.591   59.409   11.959   38.115   13.432 21.29330 17.98410 
1 1 1  -18   18   12 o   87.374   8.0944   88.910   16.029  104.337   23.200   74.822   22.171   94.145   10.954   79.132   12.647 15.01321 16.73174 
1 1 1  -18   18   13 o  202.020   8.3566  472.990   38.617  416.451   56.287  523.269   53.080  188.004   13.143  211.677   10.976 -23.67273 17.12321 
1 1 1  -18   18   14 o  174.715   8.2275  354.384   32.861  362.793   49.390  347.706   44.017  175.400   12.362  172.124   11.216 3.275543 16.69233 
1 1 1  -18   18   15 o   93.668   8.4195  102.642   17.887  123.134   26.650   85.845   24.128  101.798   11.628   84.411   12.876 17.38736 17.34938 
1 1 1  -18   18   16 o   50.774   10.344   31.239   11.631   41.902   18.874   24.711   14.768   58.144   14.268   45.186   13.339 12.95772 19.53229 
1 1 1  -18   18   17 o  204.179   8.5282  486.762   39.830  549.863   60.320  437.979   53.037  214.952   12.292  191.870   12.120 23.08165 17.26250 
1 1 1  -18   18   18 f  154.902   8.2353  280.692   29.139  294.686   45.333  270.840   38.037  156.575   12.740  150.931   11.070 5.643555 16.87750 
1 1 1  -18   18   19 o  107.412   8.3455  135.741   20.389  133.501   33.547  137.053   25.674  103.929   14.472  107.104   10.595 -3.175377 17.93636 
1 1 1  -18   18   20 o   66.975   9.1457   53.744   13.676   63.692   23.465   48.627   16.829   70.808   14.927   62.658   12.155 8.149654 19.24956 
1 1 1  -18   18   21 o   38.853   11.465   18.526   10.911   49.980   20.565   6.2016   12.873   62.444   14.624   30.331   12.163 32.11341 19.02122 
1 1 1  -18   18   22 o   55.371   9.9811   37.555   12.203   31.265   23.172   39.969   14.356   50.025   16.960   56.658   11.447 -6.633118 20.46135 
1 1 1  -18   18   23 o   35.963   11.689   15.436   11.037   46.265   22.795   5.9960   12.614   59.149   16.293   29.863   12.018 29.28569 20.24565 
1 1 1  -18   18   24 f   55.299   10.671   38.063   13.038   43.974   24.719   35.786   15.346   57.077   17.354   52.823   12.807 4.254280 21.56786 
1 1 1  -18   18   25 o   63.365   17.674   55.801   26.638   55.801   26.638   0.0000   0.0000   63.365   17.674  ?   ?  0.000000 17.67364 
1 1 1  -18   19    1 o   44.231   11.160   23.462   11.314   0.0000   0.0000   23.462   11.314  ?   ?    44.231   11.160 0.000000 11.15979 
1 1 1  -18   19    2 o  297.591   12.695  1026.65   86.407   0.0000   0.0000  1026.65   86.407  ?   ?   297.591   12.695 0.000000 12.69491 
1 1 1  -18   19    3 o   82.439   10.214   79.578   18.890   0.0000   0.0000   79.578   18.890  ?   ?    82.439   10.214 0.000000 10.21378 
1 1 1  -18   19    4 o  342.024   9.9128  1350.53   77.642  1362.03  111.785  1339.81  107.920  342.166   14.283  339.493   13.896 2.673340 19.92713 
1 1 1  -18   19    5 o  282.150   13.080  925.140   84.371  925.140   84.371   0.0000   0.0000  282.150   13.080  ?   ?  0.000000 13.07969 
1 1 1  -18   19    6 o   69.858   7.7894   56.875   12.263   50.372   18.320   62.152   16.505   64.808   12.785   72.670   10.187 -7.862831 16.34752 
1 1 1  -18   19    7 o  153.598   7.4441  272.203   26.134  301.813   38.591  247.122   35.517  161.254   10.497  145.810   10.700 15.44412 14.98896 
1 1 1  -18   19    8 o  243.309   11.735  687.849   65.263   0.0000   0.0000  687.849   65.263  ?   ?   243.309   11.735 0.000000 11.73523 
1 1 1  -18   19    9 o   71.477   7.7929   59.577   12.563   53.715   19.035   64.099   16.721   66.858   12.887   73.756   10.159 -6.898705 16.40970 
1 1 1  -18   19   10 o   40.199   10.020   19.445   9.2010   39.635   14.937   7.0992   11.680   57.384   11.750   30.510   11.780 26.87349 16.63869 
1 1 1  -18   19   11 o  331.852   10.105  1278.59   76.783  1130.57  110.723  1415.71  106.571  309.264   15.668  347.547   13.401 -38.28302 20.61772 
1 1 1  -18   19   12 o  142.453   8.0037  235.337   26.032  189.990   37.662  276.821   36.022  126.636   13.165  153.984   10.263 -27.34850 16.69306 
1 1 1  -18   19   13 o  190.267   8.1607  420.045   35.512  409.802   52.000  428.997   48.615  186.528   12.228  191.298   11.134 -4.770172 16.53747 
1 1 1  -18   19   14 o   73.699   9.4362   64.225   15.577   52.778   26.430   70.318   19.282   64.973   17.398   76.690   11.307 -11.71712 20.74961 
1 1 1  -18   19   15 o  118.155   8.0512  162.842   21.677  162.137   32.458  163.409   29.125  116.560   12.334  117.512   10.937 -0.9519348 16.48479 
1 1 1  -18   19   16 o   65.114   9.5725   50.600   13.863   42.460   21.023   56.863   18.440   58.244   15.481   68.343   12.218 -10.09869 19.72185 
1 1 1  -18   19   17 o   60.572   10.502   44.381   14.054   38.290   23.269   47.879   17.634   55.375   16.837   62.301   12.776 -6.925907 21.13583 
1 1 1  -18   19   18 o   22.004   9.7472  -2.8744   9.7431   12.061   17.750  -9.3148   11.656   37.473   14.508   21.487   9.9563 15.98606 17.59552 
1 1 1  -18   19   19 o  169.502   8.4797  337.833   32.845  313.411   50.698  355.499   43.118  159.842   13.976  172.449   10.964 -12.60716 17.76315 
1 1 1  -18   19   20 o   71.818   9.7547   62.160   15.645   70.023   26.475   57.941   19.394   73.543   16.146   68.112   12.893 5.431862 20.66240 
1 1 1  -18   19   21 o   77.308   9.0461   71.594   15.729   56.068   25.480   81.153   19.993   65.122   16.917   81.589   10.967 -16.46703 20.16101 
1 1 1  -18   19   22 o   74.832   9.3302   67.438   15.659   82.177   27.276   60.192   19.125   79.712   15.484   69.355   12.488 10.35719 19.89272 
1 1 1  -18   19   23 f   49.094   10.867   30.160   11.907   36.273   23.655   28.085   13.780   52.643   17.114   46.966   12.557 5.677071 21.22618 
1 1 1  -18   19   24 o   77.434   16.973   81.298   29.297   81.298   29.297   0.0000   0.0000   77.434   16.973  ?   ?  0.000000 16.97347 
1 1 1  -18   19   25 o   99.048   15.664  129.893   34.385  129.893   34.385   0.0000   0.0000   99.048   15.664  ?   ?  0.000000 15.66370 
1 1 1  -18   20    1 o  321.285   13.181  1197.92   96.876   0.0000   0.0000  1197.92   96.876  ?   ?   321.285   13.181 0.000000 13.18098 
1 1 1  -18   20    2 o   52.523   10.842   33.019   12.622   0.0000   0.0000   33.019   12.622  ?   ?    52.523   10.842 0.000000 10.84245 
1 1 1  -18   20    3 o  250.247   11.624  725.889   66.503   0.0000   0.0000  725.889   66.503  ?   ?   250.247   11.624 0.000000 11.62414 
1 1 1  -18   20    5 o  250.471   8.4674  723.773   48.549  727.804   70.737  720.183   66.754  250.255   12.368  249.112   11.722 1.143616 17.04055 
1 1 1  -18   20    6 o  421.564   11.382  2059.28  109.895  2128.23  157.894  1994.50  153.047  426.228   16.189  412.587   16.213 13.64053 22.91142 
1 1 1  -18   20    7 o  129.538   9.9433  195.092   29.302   0.0000   0.0000  195.092   29.302  ?   ?   129.538   9.9433 0.000000 9.943292 
1 1 1  -18   20    8 o  140.239   7.4263  227.237   23.790  207.799   35.385  243.269   32.137  133.286   11.699  144.712   9.7441 -11.42551 15.22574 
1 1 1  -18   20    9 o   0.0000   0.0000 -17.3353   2.4142 -27.0523   7.4508 -16.1955   2.5519   11.215   5.6857   0.0000   0.0000 11.21464 5.685668 
1 1 1  -18   20   10 o  263.254   8.9729  802.959   54.072  729.030   78.568  869.484   74.530  248.995   13.819  272.841   11.945 -23.84563 18.26558 
1 1 1  -18   20   11 o  123.055   7.8089  175.707   21.915  151.136   31.764  198.029   30.275  112.987   12.471  130.123   10.231 -17.13651 16.13062 
1 1 1  -18   20   12 o  141.309   7.7571  231.742   25.032  245.824   36.620  219.391   34.296  144.628   11.130  136.612   11.045 8.015961 15.68070 
1 1 1  -18   20   13 o  111.511   8.4253  145.128   21.379  134.504   33.377  152.518   27.839  105.621   14.140  113.689   10.811 -8.068527 17.79939 
1 1 1  -18   20   14 o  200.177   8.4830  466.774   38.840  458.348   58.303  473.497   52.078  196.242   13.034  200.342   11.386 -4.100189 17.30662 
1 1 1  -18   20   15 f  143.602   8.2022  240.717   26.889  242.042   41.117  239.726   35.543  142.212   12.747  142.297   10.981 -0.8535767E-01 16.82452 
1 1 1  -18   20   16 o   31.418   11.484   9.6912   10.774   15.080   16.904   6.0044   13.982   38.915   14.357   31.412   12.648 7.502378 19.13411 
1 1 1  -18   20   17 o   62.815   9.9387   47.522   13.836   55.421   23.276   43.206   17.206   66.079   15.615   58.926   13.079 7.153019 20.36836 
1 1 1  -18   20   18 o   12.086   6.0565 -20.3434   7.1829 -12.7896   14.832 -22.6581   8.2100   23.778   11.090   13.033   6.5229 10.74533 12.86613 
1 1 1  -18   20   19 o   73.903   9.6350   65.638   15.935   80.889   27.005   57.491   19.738   79.664   15.343   67.772   13.179 11.89182 20.22632 
1 1 1  -18   20   20 o   27.219   10.538   6.0604   9.3654 -28.5214   19.163   16.912   10.735   23.769   11.499   37.313   11.454 -13.54424 16.23034 
1 1 1  -18   20   21 o  104.734   8.5510  130.285   20.352  144.059   32.546  121.439   26.081  107.506   13.503   99.636   11.637 7.869926 17.82577 
1 1 1  -18   20   22 o   46.858   11.474   27.643   12.225   45.815   21.169   18.551   14.974   59.038   15.461   39.667   13.629 19.37035 20.61058 
1 1 1  -18   20   23 o   30.782   13.658  -3.0494   19.206  -3.0494   19.206   0.0000   0.0000   30.782   13.658  ?   ?  0.000000 13.65798 
1 1 1  -18   20   24 f  130.177   14.556  218.650   42.696  218.650   42.696   0.0000   0.0000  130.177   14.556  ?   ?  0.000000 14.55608 
1 1 1  -18   21    1 o  148.095   7.1458  252.844   24.188  265.532   36.296  242.709   32.442  151.275   10.532  144.712   9.8377 6.563385 14.41199 
1 1 1  -18   21    2 o  232.111   11.167  624.413   59.248   0.0000   0.0000  624.413   59.248  ?   ?   232.111   11.167 0.000000 11.16750 
1 1 1  -18   21    4 o  260.720   11.847  789.166   70.622   0.0000   0.0000  789.166   70.622  ?   ?   260.720   11.847 0.000000 11.84679 
1 1 1  -18   21    5 o  117.640   9.7124  160.922   25.960   0.0000   0.0000  160.922   25.960  ?   ?   117.640   9.7124 0.000000 9.712411 
1 1 1  -18   21    6 o  230.780   11.307  618.992   59.637   0.0000   0.0000  618.992   59.637  ?   ?   230.780   11.307 0.000000 11.30689 
1 1 1  -18   21    7 o  138.541   7.3107  221.770   23.136  249.700   35.079  200.266   30.780  146.431   10.520  131.098   10.325 15.33310 14.74041 
1 1 1  -18   21    8 o  207.485   8.0150  497.679   38.051  482.663   56.175  510.410   51.726  203.220   12.113  209.404   10.812 -6.183746 16.23636 
1 1 1  -18   21    9 o  142.926   7.6014  236.487   24.817  206.619   36.982  260.954   33.472  132.475   12.319  149.680   9.8087 -17.20541 15.74683 
1 1 1  -18   21   10 o  153.242   7.7000  272.099   26.963  236.697   40.038  301.482   36.475  141.641   12.457  160.760   9.9460 -19.11986 15.94079 
1 1 1  -18   21   11 o  207.184   8.1603  498.069   38.682  517.485   57.024  481.520   52.647  209.768   11.907  202.546   11.384 7.221573 16.47361 
1 1 1  -18   21   12 o  169.217   7.9777  332.697   30.860  345.049   47.042  323.366   40.887  170.869   12.088  165.891   10.810 4.978073 16.21641 
1 1 1  -18   21   13 o  144.605   7.9869  243.500   26.374  252.433   41.257  237.327   34.296  145.631   12.478  141.905   10.620 3.726166 16.38527 
1 1 1  -18   21   14 o  153.182   8.1407  273.728   28.484  242.772   43.982  296.091   37.383  141.981   13.682  158.499   10.345 -16.51859 17.15276 
1 1 1  -18   21   15 o  173.605   8.2916  352.217   32.904  355.248   50.166  349.930   43.589  172.097   12.808  171.727   11.132 0.3693237 16.96942 
1 1 1  -18   21   16 o  186.621   8.3092  407.688   35.459  410.435   53.496  405.536   47.357  184.709   12.711  184.542   11.248 0.1668091 16.97310 
1 1 1  -18   21   17 o  171.421   8.2942  344.878   32.497  344.978   49.184  344.801   43.293  168.759   12.809  169.795   11.185 -1.036148 17.00483 
1 1 1  -18   21   18 o  130.618   8.2355  200.935   24.534  210.321   38.708  194.632   31.720  131.072   13.056  127.235   10.982 3.835953 17.06063 
1 1 1  -18   21   19 o   41.264   11.782   21.112   11.697   46.176   21.657   10.790   13.898   59.649   15.646   33.996   12.919 25.65302 20.29054 
1 1 1  -18   21   20 o  151.062   8.4493  269.854   29.143  302.273   45.759  247.730   37.801  156.841   12.839  142.759   11.652 14.08217 17.33797 
1 1 1  -18   21   21 o   35.822   11.894   15.137   11.402   32.813   18.950   5.1065   14.275   50.439   15.164   30.682   12.620 19.75667 19.72874 
1 1 1  -18   21   22 o   45.487   15.984   25.332   20.652   25.332   20.652   0.0000   0.0000   45.487   15.984  ?   ?  0.000000 15.98409 
1 1 1  -18   21   23 o   65.055   17.714   58.706   27.123   58.706   27.123   0.0000   0.0000   65.055   17.714  ?   ?  0.000000 17.71379 
1 1 1  -18   22    1 o  297.042   9.0470  1018.51   61.534  1060.84   90.092  981.499   84.247  302.024   13.043  290.606   12.676 11.41824 18.18804 
1 1 1  -18   22    2 o  320.331   13.965  1196.11  102.307  1196.11  102.307   0.0000   0.0000  320.331   13.965  ?   ?  0.000000 13.96539 
1 1 1  -18   22    3 o   98.238   7.0081  111.617   15.679  123.441   23.929  102.723   20.755  102.834   10.289   93.804   9.7957 9.030197 14.20603 
1 1 1  -18   22    4 o  204.913   10.647  487.405   49.844   0.0000   0.0000  487.405   49.844  ?   ?   204.913   10.647 0.000000 10.64731 
1 1 1  -18   22    5 o   64.547   10.521   49.466   15.032   0.0000   0.0000   49.466   15.032  ?   ?    64.547   10.521 0.000000 10.52115 
1 1 1  -18   22    6 o   16.057   7.4749  -6.1711   6.6876   0.0000   0.0000  -6.1711   6.6876  ?   ?    16.057   7.4749 0.000000 7.474931 
1 1 1  -18   22    7 o   43.427   11.362   22.742   11.439   0.0000   0.0000   22.742   11.439  ?   ?    43.427   11.362 0.000000 11.36205 
1 1 1  -18   22    8 o  245.626   8.5770  699.025   48.222  656.603   70.907  735.527   65.773  236.344   13.139  250.918   11.465 -14.57469 17.43772 
1 1 1  -18   22    9 o   95.798   7.6548  106.762   16.671   80.310   25.089  127.675   22.308   81.496   13.929  104.450   9.4176 -22.95348 16.81416 
1 1 1  -18   22   10 o  149.294   7.6100  258.596   25.959  251.727   38.906  264.109   34.852  146.094   11.715  150.174   10.184 -4.079941 15.52238 
1 1 1  -18   22   11 o   56.332   9.4556   37.925   11.779   14.167   19.978   50.583   14.583   40.413   15.457   65.100   10.098 -24.68733 18.46353 
1 1 1  -18   22   12 o   82.868   8.2238   80.561   15.417   88.211   24.515   75.556   19.829   85.405   12.925   79.449   11.197 5.956009 17.10053 
1 1 1  -18   22   13 o   80.852   8.3018   76.868   15.169   61.479   25.675   85.120   18.801   69.850   16.328   84.704   9.8668 -14.85403 19.07792 
1 1 1  -18   22   14 o  132.284   7.9957  204.536   24.134  248.025   38.416  176.180   31.020  144.181   11.724  121.569   11.259 22.61232 16.25418 
1 1 1  -18   22   15 o  115.261   8.0404  155.751   21.112  187.663   34.529  136.698   26.680  124.840   12.221  106.878   11.048 17.96125 16.47512 
1 1 1  -18   22   16 o  116.469   7.8756  159.190   20.904  197.844   33.150  133.672   26.934  128.352   11.384  105.357   11.330 22.99479 16.06121 
1 1 1  -18   22   17 o   19.198   8.4017  -1.3448   7.0371 -21.3717   15.648   3.7321   7.8787   22.119   10.623   23.968   9.5476 -1.848640 14.28271 
1 1 1  -18   22   18 o   83.089   8.6123   82.134   16.167  102.760   27.375   71.089   20.033   90.800   13.567   75.991   11.889 14.80901 18.03915 
1 1 1  -18   22   19 o   51.836   10.671   33.243   12.258   20.395   21.964   39.055   14.773   43.638   16.315   55.878   11.898 -12.23994 20.19219 
1 1 1  -18   22   20 o   50.642   11.350   32.118   12.850   48.705   24.738   25.988   15.038   60.453   17.093   45.363   13.478 15.08951 21.76733 
1 1 1  -18   22   21 o  107.461   14.725  147.988   35.322  147.988   35.322   0.0000   0.0000  107.461   14.725  ?   ?  0.000000 14.72503 
1 1 1  -18   22   22 o   22.953   10.673 -10.3952   13.572 -10.3952   13.572   0.0000   0.0000   22.953   10.673  ?   ?  0.000000 10.67263 
1 1 1  -18   23    1 f  282.575   13.110  930.165   84.694  930.165   84.694   0.0000   0.0000  282.575   13.110  ?   ?  0.000000 13.11007 
1 1 1  -18   23    2 o  211.356   10.649  518.485   51.429   0.0000   0.0000  518.485   51.429  ?   ?   211.356   10.649 0.000000 10.64859 
1 1 1  -18   23    3 f  208.805   7.8532  503.385   37.524  500.015   55.979  506.136   50.568  207.156   11.837  208.759   10.601 -1.602158 15.89014 
1 1 1  -18   23    4 o  181.441   10.173  382.516   42.145   0.0000   0.0000  382.516   42.145  ?   ?   181.441   10.173 0.000000 10.17307 
1 1 1  -18   23    5 f   53.976   10.837   35.008   12.943   0.0000   0.0000   35.008   12.943  ?   ?    53.976   10.837 0.000000 10.83705 
1 1 1  -18   23    6 o  151.127   9.8441  266.039   33.920   0.0000   0.0000  266.039   33.920  ?   ?   151.127   9.8441 0.000000 9.844137 
1 1 1  -18   23    7 o  155.360   10.120  281.741   35.846   0.0000   0.0000  281.741   35.846  ?   ?   155.360   10.120 0.000000 10.11964 
1 1 1  -18   23    8 o   31.912   11.726   9.6229   11.257   0.0000   0.0000   9.6229   11.257  ?   ?    31.912   11.726 0.000000 11.72601 
1 1 1  -18   23    9 o   68.651   10.972   56.427   16.686   0.0000   0.0000   56.427   16.686  ?   ?    68.651   10.972 0.000000 10.97156 
1 1 1  -18   23   10 o  187.044   7.9625  406.575   34.064  465.520   52.260  363.029   44.918  198.715   11.521  175.534   11.221 23.18060 16.08276 
1 1 1  -18   23   11 o   16.554   7.7778  -7.8625   7.5243   1.4560   14.044 -11.6141   8.9111   29.056   12.275   17.123   8.1671 11.93316 14.74372 
1 1 1  -18   23   12 o   94.217   7.9885  103.972   17.092  137.694   28.131   84.240   21.519  107.356   11.615   83.732   11.515 23.62445 16.35576 
1 1 1  -18   23   13 o   97.487   7.9330  111.385   17.576  127.745   28.965  101.851   22.112  102.847   12.544   92.378   10.635 10.46898 16.44589 
1 1 1  -18   23   14 o   88.222   8.2327   91.668   16.458   79.008   27.303   98.894   20.626   79.181   15.597   91.087   10.045 -11.90565 18.55128 
1 1 1  -18   23   15 o   62.592   9.3498   47.061   13.005   51.116   22.684   45.075   15.873   63.189   15.723   60.445   11.879 2.744194 19.70587 
1 1 1  -18   23   16 o  126.695   8.0082  188.777   23.140  211.594   37.334  174.544   29.487  131.843   12.502  120.569   10.782 11.27412 16.50901 
1 1 1  -18   23   17 o   69.533   8.7758   57.831   13.678   83.136   23.113   44.193   16.968   81.927   12.718   59.270   12.858 22.65701 18.08570 
1 1 1  -18   23   18 f   9.4434   4.7695 -16.3854   4.9407  -5.0617   15.637 -17.6412   5.2074   27.231   12.187   9.6110   4.8591 17.62011 13.12000 
1 1 1  -18   23   19 o   78.123   8.7095   73.007   15.333   92.947   26.755   63.255   18.710   85.646   14.119   71.405   11.845 14.24093 18.42934 
1 1 1  -18   23   20 o  139.606   14.312  246.902   45.156  246.902   45.156   0.0000   0.0000  139.606   14.312  ?   ?  0.000000 14.31202 
1 1 1  -18   23   21 o   34.972   14.925   4.2357   21.125   4.2357   21.125   0.0000   0.0000   34.972   14.925  ?   ?  0.000000 14.92490 
1 1 1  -18   24    1 o  206.663   7.7497  493.090   36.650  501.572   54.664  486.164   49.397  207.538   11.535  204.574   10.569 2.963608 15.64474 
1 1 1  -18   24    2 o   59.112   7.9748   41.030   10.531   48.554   17.114   36.444   13.361   63.572   12.186   55.102   10.963 8.469765 16.39174 
1 1 1  -18   24    3 o  129.553   9.4035  195.286   27.737   0.0000   0.0000  195.286   27.737  ?   ?   129.553   9.4035 0.000000 9.403457 
1 1 1  -18   24    4 o   65.885   7.8160   50.816   11.575   47.040   17.891   53.535   15.181   62.319   12.947   67.188   10.174 -4.869511 16.46608 
1 1 1  -18   24    5 f  164.688   7.4373  313.831   28.006  323.350   42.394  306.459   37.306  166.197   11.192  162.098   10.089 4.098999 15.06852 
1 1 1  -18   24    6 o   44.035   10.195   23.458   10.088   26.146   14.989   21.232   13.640   46.565   13.351   42.365   12.893 4.200123 18.56021 
1 1 1  -18   24    7 o  194.673   10.742  443.998   47.755   0.0000   0.0000  443.998   47.755  ?   ?   194.673   10.742 0.000000 10.74228 
1 1 1  -18   24    8 o  106.686   10.100  133.986   24.408   0.0000   0.0000  133.986   24.408  ?   ?   106.686   10.100 0.000000 10.09999 
1 1 1  -18   24    9 o  174.411   10.350  357.309   41.197   0.0000   0.0000  357.309   41.197  ?   ?   174.411   10.350 0.000000 10.35016 
1 1 1  -18   24   10 o   98.098   9.8993  113.740   21.958   0.0000   0.0000  113.740   21.958  ?   ?    98.098   9.8993 0.000000 9.899259 
1 1 1  -18   24   11 o   66.437   8.6174   52.306   12.816   30.923   22.200   62.993   15.695   50.768   16.584   72.731   9.6512 -21.96314 19.18809 
1 1 1  -18   24   12 o   57.119   9.3714   39.181   11.846   40.600   20.037   38.418   14.688   56.820   15.119   55.901   11.831 0.9186974 19.19764 
1 1 1  -18   24   13 o  230.721   8.5716  623.960   45.258  671.748   68.841  587.584   60.062  236.276   12.757  221.654   11.863 14.62245 17.42056 
1 1 1  -18   24   14 o  101.910   8.0370  122.193   18.624  141.887   31.437  111.543   23.118  107.755   12.988   96.407   10.637 11.34765 16.78784 
1 1 1  -18   24   15 o   60.805   9.4138   44.610   12.698   24.529   23.640   52.755   15.055   46.761   17.023   65.934   10.297 -19.17282 19.89450 
1 1 1  -18   24   16 o   58.575   9.6244   41.638   12.475   42.845   23.363   41.156   14.755   57.357   16.736   57.581   11.579 -0.2239685 20.35141 
1 1 1  -18   24   17 o   56.407   9.4970   38.675   11.845   74.518   20.834   21.556   14.398   77.669   12.095   41.967   13.324 35.70294 17.99472 
1 1 1  -18   24   18 o  107.968   8.0374  137.961   19.751  147.659   32.541  132.305   24.852  108.865   13.316  104.568   10.510 4.297287 16.96344 
1 1 1  -18   24   19 o   89.354   15.363  103.599   30.336  103.599   30.336   0.0000   0.0000   89.354   15.363  ?   ?  0.000000 15.36310 
1 1 1  -18   24   20 o   53.351   17.715   37.939   25.294   37.939   25.294   0.0000   0.0000   53.351   17.715  ?   ?  0.000000 17.71535 
1 1 1  -18   25    1 f  130.607   10.991  199.603   32.603  199.603   32.603   0.0000   0.0000  130.607   10.991  ?   ?  0.000000 10.99108 
1 1 1  -18   25    2 o  130.401   9.3461  198.018   27.754   0.0000   0.0000  198.018   27.754  ?   ?   130.401   9.3461 0.000000 9.346113 
1 1 1  -18   25    3 o  171.032   7.4749  338.471   29.237  293.960   44.055  373.506   39.084  158.092   12.251  179.161   9.5506 -21.06973 15.53421 
1 1 1  -18   25    4 o   62.260   7.6365   45.471   10.672   45.692   17.241   45.333   13.587   61.334   12.681   61.690   9.9456 -0.3566132 16.11592 
1 1 1  -18   25    5 o   47.942   9.9774   27.734   10.608   26.582   14.644   29.007   15.388   46.821   13.121   48.806   13.364 -1.985077 18.72822 
1 1 1  -18   25    6 o   95.140   7.6484  105.481   16.541   96.325   24.559  113.083   22.378   89.723   12.260   97.951   10.111 -8.227776 15.89178 
1 1 1  -18   25    7 o   71.671   8.1954   60.384   13.223   57.028   19.405   63.293   18.068   68.437   12.840   72.651   11.208 -4.214043 17.04419 
1 1 1  -18   25    8 o  154.694   10.176  281.421   35.888   0.0000   0.0000  281.421   35.888  ?   ?   154.694   10.176 0.000000 10.17640 
1 1 1  -18   25    9 o  123.470   10.037  179.861   28.166   0.0000   0.0000  179.861   28.166  ?   ?   123.470   10.037 0.000000 10.03729 
1 1 1  -18   25   10 o   27.006   11.106   3.1196   11.054   0.0000   0.0000   3.1196   11.054  ?   ?    27.006   11.106 0.000000 11.10621 
1 1 1  -18   25   11 o   92.890   10.649  103.131   22.267   0.0000   0.0000  103.131   22.267  ?   ?    92.890   10.649 0.000000 10.64906 
1 1 1  -18   25   12 o  170.987   8.0562  342.325   31.490  284.555   48.479  384.490   41.417  152.618   14.012  180.186   10.067 -27.56773 17.25363 
1 1 1  -18   25   13 o   63.020   9.0139   47.582   12.652   60.330   20.799   40.096   15.940   69.489   13.544   56.688   12.593 12.80074 18.49366 
1 1 1  -18   25   14 o   25.746   10.127   4.8324   8.7613 -20.2202   16.501   14.668   10.339   23.265   11.101   35.233   11.302 -11.96762 15.84236 
1 1 1  -18   25   15 o   90.583   8.1611   97.135   16.766  128.671   29.369   81.890   20.420  102.178   12.820   81.976   11.155 20.20168 16.99351 
1 1 1  -18   25   16 o  101.590   8.0599  122.018   18.617  144.437   31.872  110.406   22.937  108.016   13.141   95.522   10.656 12.49398 16.91858 
1 1 1  -18   25   17 o   73.674   8.3963   64.822   13.928   74.937   23.931   59.640   17.128   76.729   14.125   69.606   11.107 7.122864 17.96919 
1 1 1  -18   25   18 o   64.314   15.809   54.818   23.141   54.818   23.141   0.0000   0.0000   64.314   15.809  ?   ?  0.000000 15.80919 
1 1 1  -18   25   19 o   70.113   17.096   66.827   27.226   66.827   27.226   0.0000   0.0000   70.113   17.096  ?   ?  0.000000 17.09559 
1 1 1  -18   26    2 o  215.959   11.999  547.925   59.169  547.925   59.169   0.0000   0.0000  215.959   11.999  ?   ?  0.000000 11.99869 
1 1 1  -18   26    3 o   75.896   7.1976   67.172   12.373   58.707   19.454   72.922   16.034   69.650   12.650   78.733   9.0478 -9.083138 15.55253 
1 1 1  -18   26    4 o   45.089   9.0391   24.454   9.0175   29.114   13.050   20.196   12.475   48.848   11.789   41.141   12.289 7.706955 17.02942 
1 1 1  -18   26    5 o   66.862   7.7777   52.504   11.699   40.969   17.413   61.994   15.795   57.704   13.418   72.268   9.7851 -14.56388 16.60727 
1 1 1  -18   26    6 o   77.094   7.5657   69.570   13.199   69.136   19.973   69.906   17.586   75.730   11.897   76.626   10.270 -0.8962173 15.71628 
1 1 1  -18   26    7 o  125.138   7.4809  182.359   21.363  208.008   33.545  164.859   27.708  132.454   11.151  118.107   10.338 14.34696 15.20559 
1 1 1  -18   26    8 o   84.508   8.0602   83.861   15.426   74.780   24.652   89.705   19.777   77.786   14.353   86.853   10.122 -9.067352 17.56332 
1 1 1  -18   26    9 o   48.620   12.457   29.235   13.945   0.0000   0.0000   29.235   13.945  ?   ?    48.620   12.457 0.000000 12.45680 
1 1 1  -18   26   10 o   30.942   11.691   8.6034   11.342   0.0000   0.0000   8.6034   11.342  ?   ?    30.942   11.691 0.000000 11.69055 
1 1 1  -18   26   11 o  104.344   10.050  129.759   23.742   0.0000   0.0000  129.759   23.742  ?   ?   104.344   10.050 0.000000 10.04967 
1 1 1  -18   26   12 o   51.077   12.740   32.701   14.866   0.0000   0.0000   32.701   14.866  ?   ?    51.077   12.740 0.000000 12.73951 
1 1 1  -18   26   13 o   30.662   10.863   9.9964   9.5533   6.4072   15.841   12.048   11.976   32.814   13.372   33.780   12.141 -0.9653130 18.06109 
1 1 1  -18   26   14 o   59.082   9.3120   42.225   12.195   30.448   21.468   47.836   14.818   49.437   16.317   62.474   10.733 -13.03740 19.53081 
1 1 1  -18   26   15 o  105.883   8.1249  132.577   19.571  141.054   32.778  127.881   24.397  106.327   13.771  102.943   10.484 3.383484 17.30738 
1 1 1  -18   26   16 o   89.153   8.4884   94.679   17.139   81.479   29.472  101.423   21.068   78.493   16.881   91.553   10.212 -13.05987 19.72923 
1 1 1  -18   26   17 o   30.747   13.172   1.7401   16.566   1.7401   16.566   0.0000   0.0000   30.747   13.172  ?   ?  0.000000 13.17160 
1 1 1  -18   26   18 o   32.826   13.709   5.3508   17.206   5.3508   17.206   0.0000   0.0000   32.826   13.709  ?   ?  0.000000 13.70895 
1 1 1  -18   27    1 o  205.564   11.836  497.573   55.542  497.573   55.542   0.0000   0.0000  205.564   11.836  ?   ?  0.000000 11.83625 
1 1 1  -18   27    2 o  119.423   10.963  168.360   29.678  168.360   29.678   0.0000   0.0000  119.423   10.963  ?   ?  0.000000 10.96263 
1 1 1  -18   27    3 o   65.652   12.041   52.259   17.455   52.259   17.455   0.0000   0.0000   65.652   12.041  ?   ?  0.000000 12.04140 
1 1 1  -18   27    4 o   64.797   7.5710   49.338   11.035   62.214   16.735   39.433   14.677   72.171   10.416   56.882   11.648 15.28961 15.62576 
1 1 1  -18   27    5 o   94.187   7.1867  103.432   15.400   98.200   23.777  107.213   20.213   90.494   11.738   95.352   9.3677 -4.858032 15.01770 
1 1 1  -18   27    6 o   93.381   7.5529  101.948   16.031   90.510   26.637  108.444   20.073   85.912   14.007   95.873   9.2476 -9.960648 16.78417 
1 1 1  -18   27    7 o  136.961   7.4253  218.660   23.226  198.070   36.860  232.219   29.912  128.283   12.701  140.485   9.3409 -12.20227 15.76565 
1 1 1  -18   27    8 o   96.090   7.4888  108.084   16.366  131.730   27.120   94.539   20.525  104.767   11.480   89.009   10.246 15.75809 15.38695 
1 1 1  -18   27    9 o   37.577   10.150   17.246   8.9482   8.3691   17.073   20.608   10.507   34.956   14.011   40.957   10.971 -6.000481 17.79516 
1 1 1  -18   27   10 o   45.840   11.678   26.076   12.305   0.0000   0.0000   26.076   12.305  ?   ?    45.840   11.678 0.000000 11.67801 
1 1 1  -18   27   12 o   16.930   7.8400  -5.8118   7.2110   0.0000   0.0000  -5.8118   7.2110  ?   ?    16.930   7.8400 0.000000 7.840005 
1 1 1  -18   27   13 o   71.584   8.1971   60.975   13.209   96.160   22.591   42.696   16.283   88.801   11.357   58.298   12.555 30.50373 16.92964 
1 1 1  -18   27   14 o   84.540   8.2169   84.878   15.724   88.551   27.721   83.135   19.093   83.177   15.094   82.866   10.270 0.3107834 18.25635 
1 1 1  -18   27   15 o   67.531   9.0528   54.988   13.662   76.432   25.096   45.956   16.287   77.100   14.736   60.473   12.170 16.62734 19.11175 
1 1 1  -18   27   16 o   19.774   9.7367 -30.9619   15.602 -30.9619   15.602   0.0000   0.0000   19.774   9.7367  ?   ?  0.000000 9.736689 
1 1 1  -18   27   17 o   50.147   17.057   32.646   23.439   32.646   23.439   0.0000   0.0000   50.147   17.057  ?   ?  0.000000 17.05653 
1 1 1  -18   28    1 o   56.407   7.6364   37.546   9.6211   27.448   15.233   44.249   12.410   47.411   13.415   60.974   9.1611 -13.56292 16.24501 
1 1 1  -18   28    2 o   64.471   11.926   50.528   16.977   50.528   16.977   0.0000   0.0000   64.471   11.926  ?   ?  0.000000 11.92598 
1 1 1  -18   28    3 o   91.132   11.220   99.259   22.946   99.259   22.946   0.0000   0.0000   91.132   11.220  ?   ?  0.000000 11.21982 
1 1 1  -18   28    4 o  134.773   11.195  215.858   34.275  215.858   34.275   0.0000   0.0000  134.773   11.195  ?   ?  0.000000 11.19472 
1 1 1  -18   28    5 o  171.713   7.5313  343.533   29.574  373.405   46.288  322.926   38.445  177.188   11.457  165.363   10.191 11.82553 15.33357 
1 1 1  -18   28    6 o   67.088   8.1578   53.253   12.289   67.583   21.376   46.179   15.019   74.131   13.055   61.609   11.039 12.52235 17.09700 
1 1 1  -18   28    7 o   25.401   9.6276   5.5705   7.7065   1.5911   15.487   6.8802   8.8847   30.245   12.839   27.600   10.364 2.645195 16.50000 
1 1 1  -18   28    8 o   80.681   7.6859   76.652   14.044   55.915   23.965   87.499   17.332   66.007   16.005   85.866   8.9357 -19.85873 18.33031 
1 1 1  -18   28    9 o  115.704   7.3705  156.870   19.448  159.317   31.736  155.398   24.611  114.449   12.288  114.355   9.4730 0.9471130E-01 15.51577 
1 1 1  -18   28   10 o  119.417   7.4369  167.322   20.258  175.875   32.961  162.131   25.681  120.208   12.127  116.608   9.6944 3.599907 15.52534 
1 1 1  -18   28   11 o   19.821   8.7528  -2.0410   7.7968   0.0000   0.0000  -2.0410   7.7968  ?   ?    19.821   8.7528 0.000000 8.752790 
1 1 1  -18   28   12 o   24.195   9.7743   3.3873   8.3794   0.0000   0.0000   3.3873   8.3794  ?   ?    24.195   9.7743 0.000000 9.774274 
1 1 1  -18   28   13 o   65.772   10.022   52.667   14.634   0.0000   0.0000   52.667   14.634  ?   ?    65.772   10.022 0.000000 10.02210 
1 1 1  -18   28   14 o   65.674   8.4795   51.798   12.469   33.166   23.081   59.476   14.817   50.831   16.924   70.072   9.4655 -19.24076 19.39095 
1 1 1  -18   28   15 o   30.558   13.443  -1.7529   18.230  -1.7529   18.230   0.0000   0.0000   30.558   13.443  ?   ?  0.000000 13.44322 
1 1 1  -18   28   16 o   98.361   14.817  125.247   32.374  125.247   32.374   0.0000   0.0000   98.361   14.817  ?   ?  0.000000 14.81673 
1 1 1  -18   29    1 o   94.970   7.2023  105.236   15.564  100.657   23.709  108.704   20.631   91.616   11.545   95.917   9.5076 -4.301437 14.95559 
1 1 1  -18   29    2 o   87.528   7.2351   89.551   14.388  107.785   22.083   76.101   18.966   95.206   10.281   79.712   10.645 15.49421 14.79890 
1 1 1  -18   29    3 o  201.399   12.642  486.191   58.071  486.191   58.071   0.0000   0.0000  201.399   12.642  ?   ?  0.000000 12.64151 
1 1 1  -18   29    4 o  170.615   12.276  349.199   47.693  349.199   47.693   0.0000   0.0000  170.615   12.276  ?   ?  0.000000 12.27589 
1 1 1  -18   29    5 o   70.998   14.274   63.120   22.426   63.120   22.426   0.0000   0.0000   70.998   14.274  ?   ?  0.000000 14.27443 
1 1 1  -18   29    6 o  111.420   7.3373  145.316   18.637  157.067   30.143  138.044   23.712  114.096   11.689  107.749   9.7037 6.347137 15.19223 
1 1 1  -18   29    7 o  120.335   7.3781  169.613   20.255  176.739   32.973  165.294   25.670  120.736   12.075  117.928   9.5775 2.807877 15.41216 
1 1 1  -18   29    8 o  102.959   9.4728  126.357   22.108   0.0000   0.0000  126.357   22.108  ?   ?   102.959   9.4728 0.000000 9.472805 
1 1 1  -18   29    9 o   28.183   10.043   8.2949   8.1770  -2.7732   15.751   12.378   9.5673   28.311   12.474   32.785   10.895 -4.473669 16.56215 
1 1 1  -18   29   10 o   51.835   9.2181   32.672   10.552   65.413   19.193   18.486   12.633   72.767   11.918   39.124   12.488 33.64302 17.26167 
1 1 1  -18   29   11 o   49.448   9.8657   30.052   10.791   40.237   20.660   26.231   12.654   55.649   15.581   45.701   11.947 9.947994 19.63380 
1 1 1  -18   29   12 o   53.967   11.035   36.248   13.191   0.0000   0.0000   36.248   13.191  ?   ?    53.967   11.035 0.000000 11.03512 
1 1 1  -18   29   13 o   34.091   11.138   13.805   10.013   0.0000   0.0000   13.805   10.013  ?   ?    34.091   11.138 0.000000 11.13775 
1 1 1  -18   29   15 o   42.218   16.338   18.619   22.504   18.619   22.504   0.0000   0.0000   42.218   16.338  ?   ?  0.000000 16.33783 
1 1 1  -18   30    1 o  116.844   7.2157  159.318   19.234  109.618   29.183  197.484   25.573   94.464   13.891  129.652   8.6538 -35.18848 16.36578 
1 1 1  -18   30    2 o   26.234   10.219   5.2375   8.8483   45.176   19.597  -4.9888   9.9167   59.873   14.445   21.168   9.5691 38.70541 17.32738 
1 1 1  -18   30    3 o   57.024   9.6474   39.296   12.162   26.039   25.252   43.300   13.878   48.391   17.597   59.658   10.532 -11.26706 20.50797 
1 1 1  -18   30    4 o   45.761   10.818   25.856   11.169   40.035   23.950   21.915   12.626   55.997   17.093   42.209   12.300 13.78811 21.05812 
1 1 1  -18   30    5 o   91.756   13.038  103.727   26.653  103.727   26.653   0.0000   0.0000   91.756   13.038  ?   ?  0.000000 13.03769 
1 1 1  -18   30    6 o   57.013   14.928   41.692   19.737   41.692   19.737   0.0000   0.0000   57.013   14.928  ?   ?  0.000000 14.92828 
1 1 1  -18   30    7 o   16.789   7.8105  -6.3253   7.2826  -8.5272   14.465  -5.5777   8.4288   24.780   11.339   18.824   8.6296 5.955624 14.24951 
1 1 1  -18   30    8 o   56.840   8.8399   38.973   11.144   68.170   20.100   26.014   13.391   74.166   12.249   45.511   12.469 28.65461 17.47894 
1 1 1  -18   30    9 o   28.644   10.063   8.8131   8.1850   1.7175   15.748   11.439   9.5808   30.258   12.899   31.888   10.904 -1.629080 16.88989 
1 1 1  -18   30   10 o   50.366   9.6338   31.117   10.718   36.612   19.131   28.604   12.939   53.168   15.031   47.653   11.885 5.515251 19.16216 
1 1 1  -18   30   11 o   41.373   10.308   21.338   9.7410   40.273   19.945   15.407   11.163   55.442   15.228   35.933   11.761 19.50844 19.24126 
1 1 1  -18   30   12 o   30.696   10.009   11.074   8.0877  -3.0046   18.035   14.617   9.0485   29.916   13.256   34.568   10.497 -4.651842 16.90934 
1 1 1  -18   31    1 o   85.919   8.2049   87.189   15.965   88.075   25.514   86.619   20.466   84.258   13.678   84.750   10.778 -0.4919586 17.41365 
1 1 1  -18   31    2 o   60.020   10.029   43.718   13.313   44.832   22.506   43.118   16.512   58.968   16.168   58.762   12.633 0.2061386 20.51858 
1 1 1  -18   31    3 o   58.140   10.171   41.196   13.062   67.130   25.273   31.744   15.258   72.273   15.704   50.201   13.116 22.07119 20.46090 
1 1 1  -18   31    4 o   56.500   16.500   41.390   22.701   41.390   22.701   0.0000   0.0000   56.500   16.500  ?   ?  0.000000 16.50015 
1 1 1  -18   31    5 o   89.583   7.6526   94.688   15.565  113.919   26.007   83.954   19.430   96.433   12.025   83.308   10.400 13.12518 15.89798 
1 1 1  -18   31    6 o   48.421   15.068   29.609   18.504   29.609   18.504   0.0000   0.0000   48.421   15.068  ?   ?  0.000000 15.06805 
1 1 1  -18   31    7 o   94.102   13.167  110.218   27.628  110.218   27.628   0.0000   0.0000   94.102   13.167  ?   ?  0.000000 13.16680 
1 1 1  -18   31    8 o   20.685   8.8996  -0.2355   7.6251 -17.6369   14.871   5.9718   8.8816   22.209   10.581   26.669   10.279 -4.460312 14.75182 
1 1 1  -18   31    9 o   56.820   8.7466   39.057   11.028   31.935   19.856   42.234   13.262   49.823   15.625   58.603   10.244 -8.780838 18.68352 
1 1 1  -18   31   10 f   42.885   10.159   22.953   9.8326   23.929   17.805   22.524   11.794   44.018   14.867   42.257   11.750 1.760212 18.94962 
1 1 1  -18   31   11 o   37.448   10.530   17.486   9.4148   23.758   18.012   15.128   11.043   43.832   14.951   35.530   11.702 8.301239 18.98616 
1 1 1  -18   32    1 o   22.570   9.9744  -2.5460   10.144   13.388   18.282  -9.6327   12.193   38.188   14.740   21.899   10.160 16.28942 17.90212 
1 1 1  -18   32    2 o  147.864   7.6658  256.927   25.896  263.270   41.647  252.929   33.065  146.760   12.498  145.478   9.9749 1.282013 15.99029 
1 1 1  -18   32    3 o  130.857   7.7763  201.650   23.222  206.006   38.749  199.208   29.009  129.070   13.286  129.014   9.8836 0.5615234E-01 16.55874 
1 1 1  -18   32    4 o   75.481   15.814   73.994   26.486   73.994   26.486   0.0000   0.0000   75.481   15.814  ?   ?  0.000000 15.81386 
1 1 1  -18   32    5 o   27.372   10.344   6.8172   8.8797   19.665   13.391  -3.2654   11.863   40.192   12.860   24.134   10.720 16.05807 16.74171 
1 1 1  -18   32    6 f   88.969   8.2335   94.088   16.602   70.038   26.286  110.050   21.414   73.041   16.130   95.540   9.9217 -22.49915 18.93722 
1 1 1  -18   32    7 o   27.895   12.124  -0.6113   14.437  -0.6113   14.437   0.0000   0.0000   27.895   12.124  ?   ?  0.000000 12.12367 
1 1 1  -18   32    8 o   35.112   13.901   10.362   16.602   10.362   16.602   0.0000   0.0000   35.112   13.901  ?   ?  0.000000 13.90054 
1 1 1  -18   32    9 o   34.837   11.495   14.481   10.655  -1.8358   17.335   24.388   13.507   29.749   13.097   43.758   12.713 -14.00918 18.25277 
1 1 1  -18   32   10 o   49.103   10.988   30.420   12.059   17.309   20.695   37.160   14.838   40.778   15.698   53.879   12.286 -13.10043 19.93412 
1 1 1  -18   32   11 o   56.935   15.474   43.394   20.721   43.394   20.721   0.0000   0.0000   56.935   15.474  ?   ?  0.000000 15.47409 
1 1 1  -18   32   12 o   59.543   16.306   48.063   22.907   48.063   22.907   0.0000   0.0000   59.543   16.306  ?   ?  0.000000 16.30575 
1 1 1  -18   33    1 f   89.252   8.1978   94.578   16.586   70.845   26.551  109.767   21.240   73.545   16.188   95.509   9.8418 -21.96357 18.94462 
1 1 1  -18   33    2 o   72.960   8.6612   63.728   14.204  106.822   25.199   43.659   17.196   93.084   12.095   58.610   13.126 34.47370 17.84821 
1 1 1  -18   33    3 o   20.661   9.3851  -5.1339   9.6790 -32.3418   20.956   2.2441   10.913   24.485   11.888   26.036   10.899 -1.551716 16.12773 
1 1 1  -18   33    4 o   61.479   9.8271   46.143   13.384   33.537   23.659   52.076   16.231   51.184   17.136   64.788   11.341 -13.60445 20.54909 
1 1 1  -18   33    5 o   86.241   8.1975   88.611   16.012   65.574   25.958  102.760   20.343   70.197   16.424   92.221   9.7710 -22.02418 19.11087 
1 1 1  -18   33    6 o   31.035   10.635   10.942   9.1149   31.236   13.890  -4.4089   12.080   49.465   12.301   23.735   10.660 25.73009 16.27691 
1 1 1  -18   33    7 o   94.163   7.8361  105.504   16.762  100.935   27.261  108.282   21.255   88.804   13.842   94.355   9.9773 -5.551308 17.06320 
1 1 1  -18   33    8 o   34.125   13.772   8.8571   16.617   8.8571   16.617   0.0000   0.0000   34.125   13.772  ?   ?  0.000000 13.77194 
1 1 1  -18   33    9 o   49.516   15.566   32.321   19.696   32.321   19.696   0.0000   0.0000   49.516   15.566  ?   ?  0.000000 15.56616 
1 1 1  -18   33   10 o   42.038   15.024   21.103   18.313   21.103   18.313   0.0000   0.0000   42.038   15.024  ?   ?  0.000000 15.02445 
1 1 1  -18   34    1 o   30.403   12.173   6.5904   12.872   0.0000   0.0000   6.5904   12.872  ?   ?    30.403   12.173 0.000000 12.17265 
1 1 1  -18   34    2 o   57.451   12.654   42.004   16.215   0.0000   0.0000   42.004   16.215  ?   ?    57.451   12.654 0.000000 12.65436 
1 1 1  -18   34    3 o   50.891   11.028   32.503   12.493   55.265   22.113   21.831   15.141   64.791   15.159   41.978   13.695 22.81308 20.42894 
1 1 1  -18   34    4 o  110.350   8.0484  144.893   20.220  172.936   35.048  130.903   24.756  117.098   13.291  103.490   10.583 13.60818 16.98993 
1 1 1  -18   34    5 o   28.563   11.035   7.1519   10.253 -27.7134   19.958   19.653   11.951   24.387   11.783   39.593   12.072 -15.20662 16.86919 
1 1 1  -18   34    6 o   67.040   8.9510   54.587   13.413   23.815   21.465   74.300   17.180   44.499   16.218   77.956   9.8317 -33.45693 18.96500 
1 1 1  -18   34    7 f   56.246   9.7391   39.085   12.103   29.016   20.243   44.688   15.099   47.336   15.851   59.468   11.492 -12.13239 19.57830 
1 1 1  -18   34    8 o   47.498   10.625   28.426   11.279   40.071   19.452   22.528   13.844   54.803   15.033   42.102   13.022 12.70083 19.88907 
1 1 1  -18   35    1 o   36.744   11.726   16.531   11.140   30.610   18.107   7.9562   14.131   48.447   14.876   31.991   12.772 16.45560 19.60728 
1 1 1  -18   35    2 o   45.957   13.292   27.278   14.796   0.0000   0.0000   27.278   14.796  ?   ?    45.957   13.292 0.000000 13.29215 
1 1 1  -18   35    3 o   44.530   13.229   25.532   14.487   0.0000   0.0000   25.532   14.487  ?   ?    44.530   13.229 0.000000 13.22860 
1 1 1  -18   35    4 o   36.590   12.011   16.333   11.638   2.0263   23.334   21.070   13.427   35.310   15.379   40.841   12.854 -5.531189 20.04343 
1 1 1  -18   35    5 o   53.929   10.875   36.637   12.980   17.105   25.085   43.780   15.169   42.272   16.969   58.713   11.681 -16.44077 20.60132 
1 1 1  -18   35    6 o   52.512   10.102   34.381   11.720   61.126   19.816   19.994   14.534   68.932   13.017   40.197   13.431 28.73549 18.70357 
1 1 1  -18   36    1 o   17.478   8.2343  -8.6561   8.5340   25.721   15.755 -22.9297   10.152   44.568   13.909   15.385   7.6265 29.18301 15.86296 
1 1 1  -18   36    2 o   46.514   11.643   27.756   12.385   35.022   22.061   24.412   14.966   50.970   16.524   43.522   13.552 7.448540 21.37051 
1 1 1  -18   36    3 o   42.103   13.231   22.635   14.231   0.0000   0.0000   22.635   14.231  ?   ?    42.103   13.231 0.000000 13.23118 
1 1 1  -18   36    4 o   30.531   12.091   7.6263   12.564   0.0000   0.0000   7.6263   12.564  ?   ?    30.531   12.091 0.000000 12.09062 
1 1 1  -18   37    1 o   42.600   12.085   23.339   12.345   17.746   24.461   25.251   14.300   42.088   16.804   44.112   13.152 -2.024059 21.33916 
1 1 1  -17  -49    1 o   23.075   11.774   13.873   35.975   0.0000   0.0000   13.873   35.975  ?   ?    23.075   11.774 0.000000 11.77363 
1 1 1  -17  -48    1 o   21.858   10.584   4.4274   16.320   0.0000   0.0000   4.4274   16.320  ?   ?    21.858   10.584 0.000000 10.58362 
1 1 1  -17  -48    2 o   23.758   11.028   12.477   14.394   0.0000   0.0000   12.477   14.394  ?   ?    23.758   11.028 0.000000 11.02800 
1 1 1  -17  -48    3 o   30.823   12.977   31.579   15.612   0.0000   0.0000   31.579   15.612  ?   ?    30.823   12.977 0.000000 12.97731 
1 1 1  -17  -48    4 o   27.257   12.181   24.229   15.561   0.0000   0.0000   24.229   15.561  ?   ?    27.257   12.181 0.000000 12.18106 
1 1 1  -17  -48    5 o   21.044   10.731  -9.1839   29.501   0.0000   0.0000  -9.1839   29.501  ?   ?    21.044   10.731 0.000000 10.73076 
1 1 1  -17  -48    6 o   24.401   12.363   38.301   34.872   0.0000   0.0000   38.301   34.872  ?   ?    24.401   12.363 0.000000 12.36323 
1 1 1  -17  -47    1 o   23.517   11.369   4.7586   18.643   0.0000   0.0000   4.7586   18.643  ?   ?    23.517   11.369 0.000000 11.36893 
1 1 1  -17  -47    2 o   22.096   10.807  -0.4369   18.235   0.0000   0.0000  -0.4369   18.235  ?   ?    22.096   10.807 0.000000 10.80715 
1 1 1  -17  -47    3 o   25.187   11.779   14.226   16.922   0.0000   0.0000   14.226   16.922  ?   ?    25.187   11.779 0.000000 11.77949 
1 1 1  -17  -47    4 o   26.107   12.104   18.615   17.263   0.0000   0.0000   18.615   17.263  ?   ?    26.107   12.104 0.000000 12.10400 
1 1 1  -17  -47    5 o   23.195   11.802   2.1999   34.202   0.0000   0.0000   2.1999   34.202  ?   ?    23.195   11.802 0.000000 11.80210 
1 1 1  -17  -47    6 o   17.866   8.9418 -14.1112   15.430   0.0000   0.0000 -14.1112   15.430  ?   ?    17.866   8.9418 0.000000 8.941835 
1 1 1  -17  -47    7 o   26.432   13.282   55.173   35.724   0.0000   0.0000   55.173   35.724  ?   ?    26.432   13.282 0.000000 13.28175 
1 1 1  -17  -47    8 o   23.968   12.131   27.371   33.021   0.0000   0.0000   27.371   33.021  ?   ?    23.968   12.131 0.000000 12.13099 
1 1 1  -17  -47    9 o   19.991   10.230 -20.8085   29.028   0.0000   0.0000 -20.8085   29.028  ?   ?    19.991   10.230 0.000000 10.23038 
1 1 1  -17  -46    1 f   19.618   9.6259 -12.0124   14.823   0.0000   0.0000 -12.0124   14.823  ?   ?    19.618   9.6259 0.000000 9.625907 
1 1 1  -17  -46    2 o   26.662   12.151   12.236   16.396   0.0000   0.0000   12.236   16.396  ?   ?    26.662   12.151 0.000000 12.15145 
1 1 1  -17  -46    3 o   20.546   10.155 -12.5189   17.524   0.0000   0.0000 -12.5189   17.524  ?   ?    20.546   10.155 0.000000 10.15454 
1 1 1  -17  -46    4 o   22.109   11.160 -21.9044   26.809   0.0000   0.0000 -21.9044   26.809  ?   ?    22.109   11.160 0.000000 11.15965 
1 1 1  -17  -46    5 o   20.153   9.9425  -9.5927   16.539   0.0000   0.0000  -9.5927   16.539  ?   ?    20.153   9.9425 0.000000 9.942542 
1 1 1  -17  -46    6 o   28.860   12.859   23.896   17.207   0.0000   0.0000   23.896   17.207  ?   ?    28.860   12.859 0.000000 12.85892 
1 1 1  -17  -46    7 o   27.813   12.605   22.858   17.336   0.0000   0.0000   22.858   17.336  ?   ?    27.813   12.605 0.000000 12.60481 
1 1 1  -17  -46    8 o   26.545   13.277   38.313   33.748   0.0000   0.0000   38.313   33.748  ?   ?    26.545   13.277 0.000000 13.27659 
1 1 1  -17  -46    9 o   0.0000   0.0000 -92.1235   22.688   0.0000   0.0000 -92.1235   22.688  ?   ?    0.0000   0.0000 0.000000 0.000000 
1 1 1  -17  -46   10 o   21.958   11.169  -1.1268   30.421   0.0000   0.0000  -1.1268   30.421  ?   ?    21.958   11.169 0.000000 11.16853 
1 1 1  -17  -45    1 o   37.435   14.256   31.614   16.945   0.0000   0.0000   31.614   16.945  ?   ?    37.435   14.256 0.000000 14.25554 
1 1 1  -17  -45    2 o   21.831   10.486  -5.5156   15.268   0.0000   0.0000  -5.5156   15.268  ?   ?    21.831   10.486 0.000000 10.48628 
1 1 1  -17  -45    3 o   23.651   11.220  -0.0089   16.369   0.0000   0.0000  -0.0089   16.369  ?   ?    23.651   11.220 0.000000 11.22006 
1 1 1  -17  -45    4 o   27.154   12.671   10.657   19.400   0.0000   0.0000   10.657   19.400  ?   ?    27.154   12.671 0.000000 12.67079 
1 1 1  -17  -45    5 o   23.620   11.218   1.2724   16.459   0.0000   0.0000   1.2724   16.459  ?   ?    23.620   11.218 0.000000 11.21837 
1 1 1  -17  -45    6 o   28.360   12.643   16.809   16.656   0.0000   0.0000   16.809   16.656  ?   ?    28.360   12.643 0.000000 12.64282 
1 1 1  -17  -45    7 o   25.747   11.933   10.732   16.758   0.0000   0.0000   10.732   16.758  ?   ?    25.747   11.933 0.000000 11.93295 
1 1 1  -17  -45    8 o   19.284   9.5621 -13.9112   16.011   0.0000   0.0000 -13.9112   16.011  ?   ?    19.284   9.5621 0.000000 9.562057 
1 1 1  -17  -45    9 o   20.390   9.9987  -5.8561   15.917   0.0000   0.0000  -5.8561   15.917  ?   ?    20.390   9.9987 0.000000 9.998734 
1 1 1  -17  -45   10 o   19.220   9.8375 -45.4668   26.946   0.0000   0.0000 -45.4668   26.946  ?   ?    19.220   9.8375 0.000000 9.837475 
1 1 1  -17  -45   11 o   29.053   14.390   65.991   35.888   0.0000   0.0000   65.991   35.888  ?   ?    29.053   14.390 0.000000 14.39019 
1 1 1  -17  -44    1 o   23.077   11.508 -27.9072   24.533   0.0000   0.0000 -27.9072   24.533  ?   ?    23.077   11.508 0.000000 11.50752 
1 1 1  -17  -44    2 o   36.295   14.074   27.128   16.725   0.0000   0.0000   27.128   16.725  ?   ?    36.295   14.074 0.000000 14.07414 
1 1 1  -17  -44    3 o   30.743   13.261   17.028   17.014   0.0000   0.0000   17.028   17.014  ?   ?    30.743   13.261 0.000000 13.26126 
1 1 1  -17  -44    4 o   24.352   11.171   3.3027   14.158   0.0000   0.0000   3.3027   14.158  ?   ?    24.352   11.171 0.000000 11.17125 
1 1 1  -17  -44    5 o   28.140   12.988   11.414   19.555   0.0000   0.0000   11.414   19.555  ?   ?    28.140   12.988 0.000000 12.98847 
1 1 1  -17  -44    6 o   34.127   13.880   26.606   17.027   0.0000   0.0000   26.606   17.027  ?   ?    34.127   13.880 0.000000 13.87955 
1 1 1  -17  -44    7 o   25.043   11.674   5.1061   16.403   0.0000   0.0000   5.1061   16.403  ?   ?    25.043   11.674 0.000000 11.67399 
1 1 1  -17  -44    8 o   16.936   8.4241 -19.1541   12.807   0.0000   0.0000 -19.1541   12.807  ?   ?    16.936   8.4241 0.000000 8.424076 
1 1 1  -17  -44    9 o   25.036   11.460   8.0822   14.790   0.0000   0.0000   8.0822   14.790  ?   ?    25.036   11.460 0.000000 11.46005 
1 1 1  -17  -44   10 o   26.749   12.277   13.844   17.128   0.0000   0.0000   13.844   17.128  ?   ?    26.749   12.277 0.000000 12.27687 
1 1 1  -17  -44   11 o   22.364   11.315 -20.1046   28.561   0.0000   0.0000 -20.1046   28.561  ?   ?    22.364   11.315 0.000000 11.31514 
1 1 1  -17  -44   12 o   22.292   11.296 -15.0669   29.196   0.0000   0.0000 -15.0669   29.196  ?   ?    22.292   11.296 0.000000 11.29647 
1 1 1  -17  -43    1 o   19.974   10.164 -68.7129   25.417   0.0000   0.0000 -68.7129   25.417  ?   ?    19.974   10.164 0.000000 10.16421 
1 1 1  -17  -43    2 o   28.719   13.831  -3.6063   26.971   0.0000   0.0000  -3.6063   26.971  ?   ?    28.719   13.831 0.000000 13.83135 
1 1 1  -17  -43    3 o   23.526   11.093  -4.4780   15.548   0.0000   0.0000  -4.4780   15.548  ?   ?    23.526   11.093 0.000000 11.09286 
1 1 1  -17  -43    4 o   37.503   14.393   27.911   17.362   0.0000   0.0000   27.911   17.362  ?   ?    37.503   14.393 0.000000 14.39307 
1 1 1  -17  -43    5 o   52.046   14.839   52.647   18.567   0.0000   0.0000   52.647   18.567  ?   ?    52.046   14.839 0.000000 14.83925 
1 1 1  -17  -43    6 o   38.647   15.787   37.246   22.145   0.0000   0.0000   37.246   22.145  ?   ?    38.647   15.787 0.000000 15.78697 
1 1 1  -17  -43    7 o   33.574   14.528   25.396   20.547   0.0000   0.0000   25.396   20.547  ?   ?    33.574   14.528 0.000000 14.52805 
1 1 1  -17  -43    8 o   26.594   12.151   7.9878   16.526   0.0000   0.0000   7.9878   16.526  ?   ?    26.594   12.151 0.000000 12.15063 
1 1 1  -17  -43    9 o   33.711   13.850   25.899   17.167   0.0000   0.0000   25.899   17.167  ?   ?    33.711   13.850 0.000000 13.84981 
1 1 1  -17  -43   10 o   33.165   13.290   24.179   15.359   0.0000   0.0000   24.179   15.359  ?   ?    33.165   13.290 0.000000 13.29035 
1 1 1  -17  -43   11 o   19.128   9.1084  -4.5768   10.991   0.0000   0.0000  -4.5768   10.991  ?   ?    19.128   9.1084 0.000000 9.108357 
1 1 1  -17  -43   12 o   29.474   14.326   27.989   30.657   0.0000   0.0000   27.989   30.657  ?   ?    29.474   14.326 0.000000 14.32593 
1 1 1  -17  -43   13 o   33.288   15.929   63.331   34.495   0.0000   0.0000   63.331   34.495  ?   ?    33.288   15.929 0.000000 15.92929 
1 1 1  -17  -43   14 o   26.163   13.002   19.362   30.256   0.0000   0.0000   19.362   30.256  ?   ?    26.163   13.002 0.000000 13.00249 
1 1 1  -17  -42    1 o   24.346   10.587   2.8463   11.024   0.0000   0.0000   2.8463   11.024  ?   ?    24.346   10.587 0.000000 10.58740 
1 1 1  -17  -42    2 o   33.342   15.760   5.1948   31.733   0.0000   0.0000   5.1948   31.733  ?   ?    33.342   15.760 0.000000 15.75958 
1 1 1  -17  -42    3 o   24.389   12.062 -29.7726   24.862   0.0000   0.0000 -29.7726   24.862  ?   ?    24.389   12.062 0.000000 12.06159 
1 1 1  -17  -42    4 o   29.331   14.051  -4.4303   26.997   0.0000   0.0000  -4.4303   26.997  ?   ?    29.331   14.051 0.000000 14.05072 
1 1 1  -17  -42    5 o   36.039   13.329   22.087   14.585   0.0000   0.0000   22.087   14.585  ?   ?    36.039   13.329 0.000000 13.32896 
1 1 1  -17  -42    6 o   34.680   13.610   21.025   15.793   0.0000   0.0000   21.025   15.793  ?   ?    34.680   13.610 0.000000 13.61042 
1 1 1  -17  -42    7 o   31.152   13.931   14.104   20.389   0.0000   0.0000   14.104   20.389  ?   ?    31.152   13.931 0.000000 13.93092 
1 1 1  -17  -42    8 o   33.003   13.764   20.139   17.310   0.0000   0.0000   20.139   17.310  ?   ?    33.003   13.764 0.000000 13.76405 
1 1 1  -17  -42    9 o   26.456   12.141   5.4798   16.745   0.0000   0.0000   5.4798   16.745  ?   ?    26.456   12.141 0.000000 12.14099 
1 1 1  -17  -42   10 o   27.969   11.374   12.229   11.433   0.0000   0.0000   12.229   11.433  ?   ?    27.969   11.374 0.000000 11.37390 
1 1 1  -17  -42   11 o   29.590   11.863   15.446   12.242   0.0000   0.0000   15.446   12.242  ?   ?    29.590   11.863 0.000000 11.86271 
1 1 1  -17  -42   12 o   33.114   12.173   21.058   12.134   0.0000   0.0000   21.058   12.134  ?   ?    33.114   12.173 0.000000 12.17301 
1 1 1  -17  -42   13 o   22.908   11.515 -24.4235   26.990   0.0000   0.0000 -24.4235   26.990  ?   ?    22.908   11.515 0.000000 11.51524 
1 1 1  -17  -42   14 o   27.682   13.595   14.524   29.769   0.0000   0.0000   14.524   29.769  ?   ?    27.682   13.595 0.000000 13.59458 
1 1 1  -17  -42   15 o   22.409   11.278 -17.9925   26.277   0.0000   0.0000 -17.9925   26.277  ?   ?    22.409   11.278 0.000000 11.27753 
1 1 1  -17  -41    1 o   17.832   8.5874 -12.4797   10.391   0.0000   0.0000 -12.4797   10.391  ?   ?    17.832   8.5874 0.000000 8.587358 
1 1 1  -17  -41    2 o   31.490   11.974   12.801   11.944   0.0000   0.0000   12.801   11.944  ?   ?    31.490   11.974 0.000000 11.97379 
1 1 1  -17  -41    3 o   19.007   9.0684 -10.4524   11.005   0.0000   0.0000 -10.4524   11.005  ?   ?    19.007   9.0684 0.000000 9.068445 
1 1 1  -17  -41    4 f   42.055   18.550   35.790   34.925   0.0000   0.0000   35.790   34.925  ?   ?    42.055   18.550 0.000000 18.54998 
1 1 1  -17  -41    5 o   21.275   9.8870  -5.1531   11.622   0.0000   0.0000  -5.1531   11.622  ?   ?    21.275   9.8870 0.000000 9.886976 
1 1 1  -17  -41    6 o   47.844   12.347   35.196   13.633   0.0000   0.0000   35.196   13.633  ?   ?    47.844   12.347 0.000000 12.34682 
1 1 1  -17  -41    7 o   18.997   9.0076  -7.9131   10.523   0.0000   0.0000  -7.9131   10.523  ?   ?    18.997   9.0076 0.000000 9.007633 
1 1 1  -17  -41    8 f   24.728   10.986   2.8806   12.465   0.0000   0.0000   2.8806   12.465  ?   ?    24.728   10.986 0.000000 10.98566 
1 1 1  -17  -41    9 o   19.869   9.0996  -2.0810   9.3415   0.0000   0.0000  -2.0810   9.3415  ?   ?    19.869   9.0996 0.000000 9.099568 
1 1 1  -17  -41   10 o   29.236   11.704   12.648   11.900   0.0000   0.0000   12.648   11.900  ?   ?    29.236   11.704 0.000000 11.70429 
1 1 1  -17  -41   11 o   35.711   11.591   21.344   10.854   0.0000   0.0000   21.344   10.854  ?   ?    35.711   11.591 0.000000 11.59113 
1 1 1  -17  -41   12 o   19.140   9.0603  -5.3586   10.563   0.0000   0.0000  -5.3586   10.563  ?   ?    19.140   9.0603 0.000000 9.060344 
1 1 1  -17  -41   13 o   35.220   12.538   23.597   12.742   0.0000   0.0000   23.597   12.742  ?   ?    35.220   12.538 0.000000 12.53838 
1 1 1  -17  -41   14 o   38.393   17.554   65.082   34.571   0.0000   0.0000   65.082   34.571  ?   ?    38.393   17.554 0.000000 17.55399 
1 1 1  -17  -41   16 o   33.949   16.108   55.314   33.760   0.0000   0.0000   55.314   33.760  ?   ?    33.949   16.108 0.000000 16.10782 
1 1 1  -17  -40    1 o   25.215   10.766   2.7767   11.001   0.0000   0.0000   2.7767   11.001  ?   ?    25.215   10.766 0.000000 10.76586 
1 1 1  -17  -40    2 o   34.353   16.069  -4.0007   31.508   0.0000   0.0000  -4.0007   31.508  ?   ?    34.353   16.069 0.000000 16.06850 
1 1 1  -17  -40    3 o  100.710   8.4038  127.993   19.225   0.0000   0.0000  127.993   19.225  ?   ?   100.710   8.4038 0.000000 8.403778 
1 1 1  -17  -40    4 o   20.694   9.6138  -6.1992   10.975   0.0000   0.0000  -6.1992   10.975  ?   ?    20.694   9.6138 0.000000 9.613767 
1 1 1  -17  -40    5 o   34.907   15.920   7.4790   28.201   0.0000   0.0000   7.4790   28.201  ?   ?    34.907   15.920 0.000000 15.91961 
1 1 1  -17  -40    6 o   46.934   11.710   31.813   12.557   0.0000   0.0000   31.813   12.557  ?   ?    46.934   11.710 0.000000 11.70998 
1 1 1  -17  -40    7 o   53.421   11.865   41.570   14.152   0.0000   0.0000   41.570   14.152  ?   ?    53.421   11.865 0.000000 11.86461 
1 1 1  -17  -40    8 o   30.137   11.195   12.197   10.310   0.0000   0.0000   12.197   10.310  ?   ?    30.137   11.195 0.000000 11.19538 
1 1 1  -17  -40    9 o   36.564   12.559   20.894   12.713   0.0000   0.0000   20.894   12.713  ?   ?    36.564   12.559 0.000000 12.55852 
1 1 1  -17  -40   10 o   21.588   9.6664   0.0000   9.8506   0.0000   0.0000   0.0000   9.8506  ?   ?    21.588   9.6664 0.000000 9.666432 
1 1 1  -17  -40   11 o   29.145   11.667   11.719   11.823   0.0000   0.0000   11.719   11.823  ?   ?    29.145   11.667 0.000000 11.66692 
1 1 1  -17  -40   12 o   33.900   12.289   19.148   12.302   0.0000   0.0000   19.148   12.302  ?   ?    33.900   12.289 0.000000 12.28879 
1 1 1  -17  -40   13 o   29.059   14.024   2.8430   28.061   0.0000   0.0000   2.8430   28.061  ?   ?    29.059   14.024 0.000000 14.02353 
1 1 1  -17  -40   14 o   59.844   12.128   59.386   16.069   0.0000   0.0000   59.386   16.069  ?   ?    59.844   12.128 0.000000 12.12846 
1 1 1  -17  -40   15 o   47.510   12.581   40.372   13.917   0.0000   0.0000   40.372   13.917  ?   ?    47.510   12.581 0.000000 12.58076 
1 1 1  -17  -40   16 o   22.770   11.430 -27.2348   26.119   0.0000   0.0000 -27.2348   26.119  ?   ?    22.770   11.430 0.000000 11.42972 
1 1 1  -17  -40   17 f   33.197   15.754   42.286   32.326   0.0000   0.0000   42.286   32.326  ?   ?    33.197   15.754 0.000000 15.75402 
1 1 1  -17  -39    1 f  109.151   8.4282  146.736   20.926   0.0000   0.0000  146.736   20.926  ?   ?   109.151   8.4282 0.000000 8.428205 
1 1 1  -17  -39    2 o   41.868   12.582   24.063   13.048   0.0000   0.0000   24.063   13.048  ?   ?    41.868   12.582 0.000000 12.58193 
1 1 1  -17  -39    3 o   22.688   10.243  -3.2089   11.319   0.0000   0.0000  -3.2089   11.319  ?   ?    22.688   10.243 0.000000 10.24299 
1 1 1  -17  -39    4 o   24.632   10.765   0.6369   11.517   0.0000   0.0000   0.6369   11.517  ?   ?    24.632   10.765 0.000000 10.76474 
1 1 1  -17  -39    5 o   21.452   9.8351  -4.8176   10.952   0.0000   0.0000  -4.8176   10.952  ?   ?    21.452   9.8351 0.000000 9.835087 
1 1 1  -17  -39    6 o   38.636   17.077   15.426   29.746   0.0000   0.0000   15.426   29.746  ?   ?    38.636   17.077 0.000000 17.07728 
1 1 1  -17  -39    7 o   42.400   17.852   28.847   29.543   0.0000   0.0000   28.847   29.543  ?   ?    42.400   17.852 0.000000 17.85159 
1 1 1  -17  -39    8 f   51.482   11.978   37.982   13.870   0.0000   0.0000   37.982   13.870  ?   ?    51.482   11.978 0.000000 11.97804 
1 1 1  -17  -39    9 o   24.449   10.312   4.0082   9.8855   0.0000   0.0000   4.0082   9.8855  ?   ?    24.449   10.312 0.000000 10.31199 
1 1 1  -17  -39   10 o   41.115   12.546   25.858   12.904   0.0000   0.0000   25.858   12.904  ?   ?    41.115   12.546 0.000000 12.54581 
1 1 1  -17  -39   11 o   40.857   13.448   27.147   14.586   0.0000   0.0000   27.147   14.586  ?   ?    40.857   13.448 0.000000 13.44813 
1 1 1  -17  -39   12 o   53.389   20.260   76.347   34.152   0.0000   0.0000   76.347   34.152  ?   ?    53.389   20.260 0.000000 20.26001 
1 1 1  -17  -39   13 o   70.333   11.114   73.226   17.325   0.0000   0.0000   73.226   17.325  ?   ?    70.333   11.114 0.000000 11.11408 
1 1 1  -17  -39   14 o   23.401   10.111   4.0714   9.9224   0.0000   0.0000   4.0714   9.9224  ?   ?    23.401   10.111 0.000000 10.11085 
1 1 1  -17  -39   15 o   26.615   11.319   8.6779   12.076   0.0000   0.0000   8.6779   12.076  ?   ?    26.615   11.319 0.000000 11.31883 
1 1 1  -17  -39   16 o   28.048   13.650   0.9751   28.078   0.0000   0.0000   0.9751   28.078  ?   ?    28.048   13.650 0.000000 13.65038 
1 1 1  -17  -39   17 o   28.685   13.925   7.9824   28.718   0.0000   0.0000   7.9824   28.718  ?   ?    28.685   13.925 0.000000 13.92455 
1 1 1  -17  -39   18 o   43.650   19.124   89.885   36.547   0.0000   0.0000   89.885   36.547  ?   ?    43.650   19.124 0.000000 19.12358 
1 1 1  -17  -38    1 o   53.816   14.265   39.652   17.880   0.0000   0.0000   39.652   17.880  ?   ?    53.816   14.265 0.000000 14.26478 
1 1 1  -17  -38    2 o   79.997   9.3927   79.370   16.897   0.0000   0.0000   79.370   16.897  ?   ?    79.997   9.3927 0.000000 9.392700 
1 1 1  -17  -38    3 o   33.874   12.384   13.448   12.530   0.0000   0.0000   13.448   12.530  ?   ?    33.874   12.384 0.000000 12.38368 
1 1 1  -17  -38    4 o   33.892   12.721   13.229   13.379   0.0000   0.0000   13.229   13.379  ?   ?    33.892   12.721 0.000000 12.72059 
1 1 1  -17  -38    5 o   37.121   12.987   17.921   13.625   0.0000   0.0000   17.921   13.625  ?   ?    37.121   12.987 0.000000 12.98738 
1 1 1  -17  -38    6 o   29.408   12.000   7.2461   12.777   0.0000   0.0000   7.2461   12.777  ?   ?    29.408   12.000 0.000000 11.99955 
1 1 1  -17  -38    7 o   36.769   16.278   8.7467   27.133   0.0000   0.0000   8.7467   27.133  ?   ?    36.769   16.278 0.000000 16.27805 
1 1 1  -17  -38    8 o   56.641   19.903   59.793   32.022   0.0000   0.0000   59.793   32.022  ?   ?    56.641   19.903 0.000000 19.90333 
1 1 1  -17  -38    9 o   52.707   11.893   38.903   14.027   0.0000   0.0000   38.903   14.027  ?   ?    52.707   11.893 0.000000 11.89292 
1 1 1  -17  -38   10 o   21.480   9.8147  -3.7238   10.785   0.0000   0.0000  -3.7238   10.785  ?   ?    21.480   9.8147 0.000000 9.814696 
1 1 1  -17  -38   11 o   45.423   18.607   40.883   30.870   0.0000   0.0000   40.883   30.870  ?   ?    45.423   18.607 0.000000 18.60680 
1 1 1  -17  -38   12 o   51.971   12.023   39.714   14.040   0.0000   0.0000   39.714   14.040  ?   ?    51.971   12.023 0.000000 12.02316 
1 1 1  -17  -38   13 o   51.654   11.372   38.912   13.101   0.0000   0.0000   38.912   13.101  ?   ?    51.654   11.372 0.000000 11.37191 
1 1 1  -17  -38   14 f   23.850   10.227   3.8555   10.004   0.0000   0.0000   3.8555   10.004  ?   ?    23.850   10.227 0.000000 10.22664 
1 1 1  -17  -38   15 o   52.941   11.416   42.548   13.447   0.0000   0.0000   42.548   13.447  ?   ?    52.941   11.416 0.000000 11.41609 
1 1 1  -17  -38   16 o   25.897   10.634   8.0484   10.113   0.0000   0.0000   8.0484   10.113  ?   ?    25.897   10.634 0.000000 10.63355 
1 1 1  -17  -38   17 o   43.807   11.849   31.819   12.185   0.0000   0.0000   31.819   12.185  ?   ?    43.807   11.849 0.000000 11.84922 
1 1 1  -17  -38   18 o   27.288   13.363  -2.9679   28.128   0.0000   0.0000  -2.9679   28.128  ?   ?    27.288   13.363 0.000000 13.36259 
1 1 1  -17  -38   19 o   29.574   14.287   13.179   29.305   0.0000   0.0000   13.179   29.305  ?   ?    29.574   14.287 0.000000 14.28666 
1 1 1  -17  -37    1 o   61.744   13.491   49.830   18.560   0.0000   0.0000   49.830   18.560  ?   ?    61.744   13.491 0.000000 13.49075 
1 1 1  -17  -37    2 o   44.530   14.455   25.781   16.880   0.0000   0.0000   25.781   16.880  ?   ?    44.530   14.455 0.000000 14.45544 
1 1 1  -17  -37    3 o   64.889   11.074   53.274   15.882   0.0000   0.0000   53.274   15.882  ?   ?    64.889   11.074 0.000000 11.07389 
1 1 1  -17  -37    4 o   94.734   8.2515  108.548   17.741   0.0000   0.0000  108.548   17.741  ?   ?    94.734   8.2515 0.000000 8.251507 
1 1 1  -17  -37    5 o   55.127   11.536   39.487   14.110   0.0000   0.0000   39.487   14.110  ?   ?    55.127   11.536 0.000000 11.53593 
1 1 1  -17  -37    6 o   48.358   12.505   31.385   13.965   0.0000   0.0000   31.385   13.965  ?   ?    48.358   12.505 0.000000 12.50517 
1 1 1  -17  -37    7 o   52.220   12.073   36.544   14.163   0.0000   0.0000   36.544   14.163  ?   ?    52.220   12.073 0.000000 12.07259 
1 1 1  -17  -37    8 o   27.223   13.164 -27.3141   25.035   0.0000   0.0000 -27.3141   25.035  ?   ?    27.223   13.164 0.000000 13.16392 
1 1 1  -17  -37    9 o   38.852   17.388   9.5271   31.831   0.0000   0.0000   9.5271   31.831  ?   ?    38.852   17.388 0.000000 17.38784 
1 1 1  -17  -37   10 o   38.701   16.893   14.546   28.289   0.0000   0.0000   14.546   28.289  ?   ?    38.701   16.893 0.000000 16.89292 
1 1 1  -17  -37   11 o   40.281   13.369   23.536   14.406   0.0000   0.0000   23.536   14.406  ?   ?    40.281   13.369 0.000000 13.36905 
1 1 1  -17  -37   12 o   51.797   12.081   38.254   14.081   0.0000   0.0000   38.254   14.081  ?   ?    51.797   12.081 0.000000 12.08137 
1 1 1  -17  -37   13 o   25.762   11.280   2.4471   12.701   0.0000   0.0000   2.4471   12.701  ?   ?    25.762   11.280 0.000000 11.28046 
1 1 1  -17  -37   14 o   27.843   11.015   8.8563   10.417   0.0000   0.0000   8.8563   10.417  ?   ?    27.843   11.015 0.000000 11.01470 
1 1 1  -17  -37   15 o   29.126   11.346   10.847   10.907   0.0000   0.0000   10.847   10.907  ?   ?    29.126   11.346 0.000000 11.34552 
1 1 1  -17  -37   16 o   35.905   16.378   21.950   29.868   0.0000   0.0000   21.950   29.868  ?   ?    35.905   16.378 0.000000 16.37802 
1 1 1  -17  -37   17 o   20.649   9.5704  -3.4090   10.780   0.0000   0.0000  -3.4090   10.780  ?   ?    20.649   9.5704 0.000000 9.570448 
1 1 1  -17  -37   18 o   20.943   9.6881  -2.3783   10.968   0.0000   0.0000  -2.3783   10.968  ?   ?    20.943   9.6881 0.000000 9.688099 
1 1 1  -17  -37   19 f   37.465   17.132   45.212   32.943   0.0000   0.0000   45.212   32.943  ?   ?    37.465   17.132 0.000000 17.13198 
1 1 1  -17  -37   20 o   32.139   15.345   24.199   31.635   0.0000   0.0000   24.199   31.635  ?   ?    32.139   15.345 0.000000 15.34519 
1 1 1  -17  -36    1 o   41.433   13.163   21.285   14.051   0.0000   0.0000   21.285   14.051  ?   ?    41.433   13.163 0.000000 13.16337 
1 1 1  -17  -36    2 o   37.460   14.009   14.735   16.197   0.0000   0.0000   14.735   16.197  ?   ?    37.460   14.009 0.000000 14.00931 
1 1 1  -17  -36    3 o   52.858   12.645   35.915   15.116   0.0000   0.0000   35.915   15.116  ?   ?    52.858   12.645 0.000000 12.64459 
1 1 1  -17  -36    4 o  143.305   7.7250  243.852   25.284   0.0000   0.0000  243.852   25.284  ?   ?   143.305   7.7250 0.000000 7.724998 
1 1 1  -17  -36    5 o   90.315   8.4550   98.249   17.302   0.0000   0.0000   98.249   17.302  ?   ?    90.315   8.4550 0.000000 8.454982 
1 1 1  -17  -36    6 o   73.864   9.6646   67.250   15.973   0.0000   0.0000   67.250   15.973  ?   ?    73.864   9.6646 0.000000 9.664626 
1 1 1  -17  -36    7 o   77.192   9.3364   73.402   16.186   0.0000   0.0000   73.402   16.186  ?   ?    77.192   9.3364 0.000000 9.336450 
1 1 1  -17  -36    8 o   57.335   11.380   42.607   14.429   0.0000   0.0000   42.607   14.429  ?   ?    57.335   11.380 0.000000 11.37967 
1 1 1  -17  -36    9 o   41.351   17.695   15.352   29.839   0.0000   0.0000   15.352   29.839  ?   ?    41.351   17.695 0.000000 17.69480 
1 1 1  -17  -36   11 o   70.554   10.157   64.186   15.955   0.0000   0.0000   64.186   15.955  ?   ?    70.554   10.157 0.000000 10.15694 
1 1 1  -17  -36   12 o   61.718   11.339   51.222   15.453   0.0000   0.0000   51.222   15.453  ?   ?    61.718   11.339 0.000000 11.33933 
1 1 1  -17  -36   13 o   50.872   12.365   36.732   14.278   0.0000   0.0000   36.732   14.278  ?   ?    50.872   12.365 0.000000 12.36505 
1 1 1  -17  -36   14 o   53.827   11.933   41.061   14.339   0.0000   0.0000   41.061   14.339  ?   ?    53.827   11.933 0.000000 11.93334 
1 1 1  -17  -36   15 o   46.098   12.521   31.669   13.571   0.0000   0.0000   31.669   13.571  ?   ?    46.098   12.521 0.000000 12.52054 
1 1 1  -17  -36   16 o   67.755   10.418   63.432   15.664   0.0000   0.0000   63.432   15.664  ?   ?    67.755   10.418 0.000000 10.41769 
1 1 1  -17  -36   17 o   32.872   12.163   16.000   12.147   0.0000   0.0000   16.000   12.147  ?   ?    32.872   12.163 0.000000 12.16276 
1 1 1  -17  -36   18 o   44.753   18.821   54.867   32.782   0.0000   0.0000   54.867   32.782  ?   ?    44.753   18.821 0.000000 18.82141 
1 1 1  -17  -36   19 o   39.602   11.875   25.498   11.632   0.0000   0.0000   25.498   11.632  ?   ?    39.602   11.875 0.000000 11.87486 
1 1 1  -17  -36   20 o   23.467   11.733 -31.3174   26.245   0.0000   0.0000 -31.3174   26.245  ?   ?    23.467   11.733 0.000000 11.73273 
1 1 1  -17  -36   21 o   42.153   18.526   67.342   34.540   0.0000   0.0000   67.342   34.540  ?   ?    42.153   18.526 0.000000 18.52558 
1 1 1  -17  -35    1 o   50.906   12.774   32.685   14.881   0.0000   0.0000   32.685   14.881  ?   ?    50.906   12.774 0.000000 12.77408 
1 1 1  -17  -35    2 o   75.994   9.1275   69.247   15.583   0.0000   0.0000   69.247   15.583  ?   ?    75.994   9.1275 0.000000 9.127535 
1 1 1  -17  -35    3 o   70.477   16.258   65.333   25.732   0.0000   0.0000   65.333   25.732  ?   ?    70.477   16.258 0.000000 16.25794 
1 1 1  -17  -35    4 o   68.261   11.476   57.823   17.322   0.0000   0.0000   57.823   17.322  ?   ?    68.261   11.476 0.000000 11.47627 
1 1 1  -17  -35    5 o   83.191   8.5188   82.847   16.017   0.0000   0.0000   82.847   16.017  ?   ?    83.191   8.5188 0.000000 8.518806 
1 1 1  -17  -35    6 o  142.133   7.6772  239.254   24.922   0.0000   0.0000  239.254   24.922  ?   ?   142.133   7.6772 0.000000 7.677166 
1 1 1  -17  -35    7 o   32.750   12.170   11.165   12.185   0.0000   0.0000   11.165   12.185  ?   ?    32.750   12.170 0.000000 12.16972 
1 1 1  -17  -35    8 o   73.431   20.116   80.248   34.856   0.0000   0.0000   80.248   34.856  ?   ?    73.431   20.116 0.000000 20.11574 
1 1 1  -17  -35    9 o   26.511   11.351   1.5097   12.293   0.0000   0.0000   1.5097   12.293  ?   ?    26.511   11.351 0.000000 11.35140 
1 1 1  -17  -35   10 o   39.870   17.256   9.8384   29.002   0.0000   0.0000   9.8384   29.002  ?   ?    39.870   17.256 0.000000 17.25640 
1 1 1  -17  -35   11 o  102.953   17.924  156.611   40.767   0.0000   0.0000  156.611   40.767  ?   ?   102.953   17.924 0.000000 17.92396 
1 1 1  -17  -35   12 o   86.121   9.2956   92.942   18.062   0.0000   0.0000   92.942   18.062  ?   ?    86.121   9.2956 0.000000 9.295605 
1 1 1  -17  -35   13 o   26.437   11.202   3.4460   11.754   0.0000   0.0000   3.4460   11.754  ?   ?    26.437   11.202 0.000000 11.20171 
1 1 1  -17  -35   14 o   38.177   12.791   20.223   13.180   0.0000   0.0000   20.223   13.180  ?   ?    38.177   12.791 0.000000 12.79054 
1 1 1  -17  -35   15 o   45.807   12.302   30.024   13.190   0.0000   0.0000   30.024   13.190  ?   ?    45.807   12.302 0.000000 12.30212 
1 1 1  -17  -35   16 o   87.082   10.945  103.393   21.369   0.0000   0.0000  103.393   21.369  ?   ?    87.082   10.945 0.000000 10.94534 
1 1 1  -17  -35   17 o   51.203   12.305   38.731   14.264   0.0000   0.0000   38.731   14.264  ?   ?    51.203   12.305 0.000000 12.30502 
1 1 1  -17  -35   18 o   29.775   11.270   11.758   10.551   0.0000   0.0000   11.758   10.551  ?   ?    29.775   11.270 0.000000 11.26972 
1 1 1  -17  -35   19 o   23.764   10.456   2.4169   11.031   0.0000   0.0000   2.4169   11.031  ?   ?    23.764   10.456 0.000000 10.45575 
1 1 1  -17  -35   20 o   33.101   11.765   17.260   11.214   0.0000   0.0000   17.260   11.214  ?   ?    33.101   11.765 0.000000 11.76495 
1 1 1  -17  -35   21 o   26.061   12.861 -17.5786   27.740   0.0000   0.0000 -17.5786   27.740  ?   ?    26.061   12.861 0.000000 12.86114 
1 1 1  -17  -35   22 f   21.537   10.865 -43.1735   25.217   0.0000   0.0000 -43.1735   25.217  ?   ?    21.537   10.865 0.000000 10.86498 
1 1 1  -17  -34    1 o   38.403   16.166   5.7179   24.222   0.0000   0.0000   5.7179   24.222  ?   ?    38.403   16.166 0.000000 16.16643 
1 1 1  -17  -34    2 o   54.581   8.9280   35.894   10.785   0.0000   0.0000   35.894   10.785  ?   ?    54.581   8.9280 0.000000 8.927965 
1 1 1  -17  -34    3 o  104.345   7.7993  128.114   18.521   0.0000   0.0000  128.114   18.521  ?   ?   104.345   7.7993 0.000000 7.799344 
1 1 1  -17  -34    4 o   38.637   11.227   18.318   10.534   0.0000   0.0000   18.318   10.534  ?   ?    38.637   11.227 0.000000 11.22738 
1 1 1  -17  -34    5 o  102.237   9.3250  124.767   21.615   0.0000   0.0000  124.767   21.615  ?   ?   102.237   9.3250 0.000000 9.325026 
1 1 1  -17  -34    6 o  111.831   7.7404  147.628   19.722   0.0000   0.0000  147.628   19.722  ?   ?   111.831   7.7404 0.000000 7.740444 
1 1 1  -17  -34    7 o   48.010   16.830   28.444   22.886   0.0000   0.0000   28.444   22.886  ?   ?    48.010   16.830 0.000000 16.82982 
1 1 1  -17  -34    8 o   79.800   10.737   78.286   19.144   0.0000   0.0000   78.286   19.144  ?   ?    79.800   10.737 0.000000 10.73718 
1 1 1  -17  -34    9 o   65.429   9.7589   52.564   14.191   0.0000   0.0000   52.564   14.191  ?   ?    65.429   9.7589 0.000000 9.758937 
1 1 1  -17  -34   10 f   47.331   12.212   29.026   13.338   0.0000   0.0000   29.026   13.338  ?   ?    47.331   12.212 0.000000 12.21167 
1 1 1  -17  -34   11 o  107.643   17.200  161.484   41.016   0.0000   0.0000  161.484   41.016  ?   ?   107.643   17.200 0.000000 17.20036 
1 1 1  -17  -34   12 o   84.312   19.059  106.831   35.968   0.0000   0.0000  106.831   35.968  ?   ?    84.312   19.059 0.000000 19.05889 
1 1 1  -17  -34   13 o   73.634   10.010   68.560   16.460   0.0000   0.0000   68.560   16.460  ?   ?    73.634   10.010 0.000000 10.00991 
1 1 1  -17  -34   14 o   53.460   11.942   38.506   14.266   0.0000   0.0000   38.506   14.266  ?   ?    53.460   11.942 0.000000 11.94185 
1 1 1  -17  -34   15 o   35.896   11.770   17.175   11.177   0.0000   0.0000   17.175   11.177  ?   ?    35.896   11.770 0.000000 11.76958 
1 1 1  -17  -34   16 o   58.150   12.980   48.185   16.865   0.0000   0.0000   48.185   16.865  ?   ?    58.150   12.980 0.000000 12.98035 
1 1 1  -17  -34   17 o   68.105   10.781   62.692   16.273   0.0000   0.0000   62.692   16.273  ?   ?    68.105   10.781 0.000000 10.78125 
1 1 1  -17  -34   18 o   36.869   12.568   19.913   12.727   0.0000   0.0000   19.913   12.727  ?   ?    36.869   12.568 0.000000 12.56810 
1 1 1  -17  -34   19 o   79.033   8.7464   81.957   15.582   0.0000   0.0000   81.957   15.582  ?   ?    79.033   8.7464 0.000000 8.746409 
1 1 1  -17  -34   20 o   51.495   20.109   70.221   34.331   0.0000   0.0000   70.221   34.331  ?   ?    51.495   20.109 0.000000 20.10869 
1 1 1  -17  -34   21 o   43.300   11.724   29.264   11.921   0.0000   0.0000   29.264   11.921  ?   ?    43.300   11.724 0.000000 11.72382 
1 1 1  -17  -34   22 o   42.123   18.390   54.691   33.540   0.0000   0.0000   54.691   33.540  ?   ?    42.123   18.390 0.000000 18.39033 
1 1 1  -17  -34   23 o   37.132   16.974   40.209   32.301   0.0000   0.0000   40.209   32.301  ?   ?    37.132   16.974 0.000000 16.97386 
1 1 1  -17  -33    1 o   85.463   14.590   90.665   27.560   0.0000   0.0000   90.665   27.560  ?   ?    85.463   14.590 0.000000 14.59034 
1 1 1  -17  -33    2 o   25.291   9.7584   5.0910   8.0109   0.0000   0.0000   5.0910   8.0109  ?   ?    25.291   9.7584 0.000000 9.758433 
1 1 1  -17  -33    3 o   72.826   8.2878   62.797   13.591   0.0000   0.0000   62.797   13.591  ?   ?    72.826   8.2878 0.000000 8.287810 
1 1 1  -17  -33    4 o   30.610   11.509   8.6383   10.962   0.0000   0.0000   8.6383   10.962  ?   ?    30.610   11.509 0.000000 11.50867 
1 1 1  -17  -33    5 o   64.263   9.9981   49.947   14.250   0.0000   0.0000   49.947   14.250  ?   ?    64.263   9.9981 0.000000 9.998104 
1 1 1  -17  -33    7 f   60.117   12.315   45.140   16.400   0.0000   0.0000   45.140   16.400  ?   ?    60.117   12.315 0.000000 12.31476 
1 1 1  -17  -33    8 o   76.848   8.9374   70.738   15.452   0.0000   0.0000   70.738   15.452  ?   ?    76.848   8.9374 0.000000 8.937367 
1 1 1  -17  -33    9 o   28.846   11.171   7.0487   10.525   0.0000   0.0000   7.0487   10.525  ?   ?    28.846   11.171 0.000000 11.17069 
1 1 1  -17  -33   10 o   39.597   12.662   19.337   12.985   0.0000   0.0000   19.337   12.985  ?   ?    39.597   12.662 0.000000 12.66235 
1 1 1  -17  -33   11 o   23.076   9.9682  -0.1648   9.6401   0.0000   0.0000  -0.1648   9.6401  ?   ?    23.076   9.9682 0.000000 9.968241 
1 1 1  -17  -33   12 o  131.824   8.0414  207.902   24.186   0.0000   0.0000  207.902   24.186  ?   ?   131.824   8.0414 0.000000 8.041418 
1 1 1  -17  -33   13 o   93.107   18.552  125.566   38.207   0.0000   0.0000  125.566   38.207  ?   ?    93.107   18.552 0.000000 18.55190 
1 1 1  -17  -33   14 o   61.564   11.173   48.923   15.189   0.0000   0.0000   48.923   15.189  ?   ?    61.564   11.173 0.000000 11.17346 
1 1 1  -17  -33   15 o   52.740   10.872   36.354   12.708   0.0000   0.0000   36.354   12.708  ?   ?    52.740   10.872 0.000000 10.87199 
1 1 1  -17  -33   16 o   49.059   12.434   33.145   14.000   0.0000   0.0000   33.145   14.000  ?   ?    49.059   12.434 0.000000 12.43441 
1 1 1  -17  -33   17 o   35.933   12.239   17.386   12.070   0.0000   0.0000   17.386   12.070  ?   ?    35.933   12.239 0.000000 12.23934 
1 1 1  -17  -33   19 o   26.531   11.205   5.0282   11.697   0.0000   0.0000   5.0282   11.697  ?   ?    26.531   11.205 0.000000 11.20499 
1 1 1  -17  -33   20 o   62.579   10.010   53.224   13.876   0.0000   0.0000   53.224   13.876  ?   ?    62.579   10.010 0.000000 10.00980 
1 1 1  -17  -33   21 o   31.955   12.188   14.541   12.399   0.0000   0.0000   14.541   12.399  ?   ?    31.955   12.188 0.000000 12.18809 
1 1 1  -17  -33   22 o   44.307   12.789   32.013   13.709   0.0000   0.0000   32.013   13.709  ?   ?    44.307   12.789 0.000000 12.78872 
1 1 1  -17  -33   23 o   31.253   14.864   7.8308   29.088   0.0000   0.0000   7.8308   29.088  ?   ?    31.253   14.864 0.000000 14.86401 
1 1 1  -17  -33   24 f   23.070   11.549 -34.2904   25.816   0.0000   0.0000 -34.2904   25.816  ?   ?    23.070   11.549 0.000000 11.54914 
1 1 1  -17  -32    1 o  167.365   12.399  334.494   47.236   0.0000   0.0000  334.494   47.236  ?   ?   167.365   12.399 0.000000 12.39947 
1 1 1  -17  -32    2 o   65.491   15.751   54.121   23.357   0.0000   0.0000   54.121   23.357  ?   ?    65.491   15.751 0.000000 15.75104 
1 1 1  -17  -32    3 o   80.965   7.9674   77.077   14.597   0.0000   0.0000   77.077   14.597  ?   ?    80.965   7.9674 0.000000 7.967376 
1 1 1  -17  -32    4 o   43.688   12.143   23.453   12.599   0.0000   0.0000   23.453   12.599  ?   ?    43.688   12.143 0.000000 12.14319 
1 1 1  -17  -32    5 o   52.687   16.427   34.554   21.981   0.0000   0.0000   34.554   21.981  ?   ?    52.687   16.427 0.000000 16.42720 
1 1 1  -17  -32    6 o   67.179   11.989   55.408   17.785   0.0000   0.0000   55.408   17.785  ?   ?    67.179   11.989 0.000000 11.98855 
1 1 1  -17  -32    7 o   82.139   10.564   81.293   19.432   0.0000   0.0000   81.293   19.432  ?   ?    82.139   10.564 0.000000 10.56419 
1 1 1  -17  -32    8 o   41.319   13.305   20.520   14.319   0.0000   0.0000   20.520   14.319  ?   ?    41.319   13.305 0.000000 13.30536 
1 1 1  -17  -32    9 o   38.539   12.105   17.931   11.913   0.0000   0.0000   17.931   11.913  ?   ?    38.539   12.105 0.000000 12.10453 
1 1 1  -17  -32   10 o   41.040   12.429   20.829   12.698   0.0000   0.0000   20.829   12.698  ?   ?    41.040   12.429 0.000000 12.42948 
1 1 1  -17  -32   11 o  111.071   8.2277  146.450   20.801   0.0000   0.0000  146.450   20.801  ?   ?   111.071   8.2277 0.000000 8.227717 
1 1 1  -17  -32   12 o  128.177   7.8417  194.809   22.932   0.0000   0.0000  194.809   22.932  ?   ?   128.177   7.8417 0.000000 7.841718 
1 1 1  -17  -32   13 o  131.525   7.9877  206.215   23.971   0.0000   0.0000  206.215   23.971  ?   ?   131.525   7.9877 0.000000 7.987734 
1 1 1  -17  -32   14 o  107.921   17.088  160.831   40.870   0.0000   0.0000  160.831   40.870  ?   ?   107.921   17.088 0.000000 17.08807 
1 1 1  -17  -32   15 o   36.167   11.269   16.639   10.347   0.0000   0.0000   16.639   10.347  ?   ?    36.167   11.269 0.000000 11.26929 
1 1 1  -17  -32   16 o   52.561   12.378   37.085   14.667   0.0000   0.0000   37.085   14.667  ?   ?    52.561   12.378 0.000000 12.37817 
1 1 1  -17  -32   17 o   66.604   10.563   57.382   15.591   0.0000   0.0000   57.382   15.591  ?   ?    66.604   10.563 0.000000 10.56331 
1 1 1  -17  -32   18 o   27.068   11.103   5.6551   11.010   0.0000   0.0000   5.6551   11.010  ?   ?    27.068   11.103 0.000000 11.10267 
1 1 1  -17  -32   19 o   39.881   13.365   22.904   14.390   0.0000   0.0000   22.904   14.390  ?   ?    39.881   13.365 0.000000 13.36478 
1 1 1  -17  -32   20 o   60.703   11.275   50.931   15.112   0.0000   0.0000   50.931   15.112  ?   ?    60.703   11.275 0.000000 11.27453 
1 1 1  -17  -32   21 o   26.356   10.778   6.5419   10.336   0.0000   0.0000   6.5419   10.336  ?   ?    26.356   10.778 0.000000 10.77805 
1 1 1  -17  -32   22 o   41.712   18.013   37.045   31.462   0.0000   0.0000   37.045   31.462  ?   ?    41.712   18.013 0.000000 18.01318 
1 1 1  -17  -32   23 o   17.983   8.6207  -9.8644   10.202   0.0000   0.0000  -9.8644   10.202  ?   ?    17.983   8.6207 0.000000 8.620744 
1 1 1  -17  -32   24 o   32.156   15.196   10.816   29.474   0.0000   0.0000   10.816   29.474  ?   ?    32.156   15.196 0.000000 15.19570 
1 1 1  -17  -31    1 o   47.519   10.084   27.400   10.645   0.0000   0.0000   27.400   10.645  ?   ?    47.519   10.084 0.000000 10.08426 
1 1 1  -17  -31    2 o   60.525   15.719   45.883   22.001   0.0000   0.0000   45.883   22.001  ?   ?    60.525   15.719 0.000000 15.71856 
1 1 1  -17  -31    3 o  157.334   12.304  295.116   44.027   0.0000   0.0000  295.116   44.027  ?   ?   157.334   12.304 0.000000 12.30448 
1 1 1  -17  -31    4 o  126.169   12.569  190.926   35.870   0.0000   0.0000  190.926   35.870  ?   ?   126.169   12.569 0.000000 12.56853 
1 1 1  -17  -31    5 o   59.998   11.049   43.747   14.637   0.0000   0.0000   43.747   14.637  ?   ?    59.998   11.049 0.000000 11.04879 
1 1 1  -17  -31    6 o  132.291   7.6513  204.335   23.105   0.0000   0.0000  204.335   23.105  ?   ?   132.291   7.6513 0.000000 7.651275 
1 1 1  -17  -31    7 o  105.144   7.7690  129.525   18.594   0.0000   0.0000  129.525   18.594  ?   ?   105.144   7.7690 0.000000 7.768965 
1 1 1  -17  -31    8 o   83.222   10.877   83.426   20.254   0.0000   0.0000   83.426   20.254  ?   ?    83.222   10.877 0.000000 10.87656 
1 1 1  -17  -31    9 o   42.489   13.401   21.853   14.587   0.0000   0.0000   21.853   14.587  ?   ?    42.489   13.401 0.000000 13.40110 
1 1 1  -17  -31   10 o   35.443   11.452   14.770   10.601   0.0000   0.0000   14.770   10.601  ?   ?    35.443   11.452 0.000000 11.45162 
1 1 1  -17  -31   11 o   56.680   11.462   39.842   14.380   0.0000   0.0000   39.842   14.380  ?   ?    56.680   11.462 0.000000 11.46152 
1 1 1  -17  -31   12 o   52.315   11.997   34.452   14.080   0.0000   0.0000   34.452   14.080  ?   ?    52.315   11.997 0.000000 11.99662 
1 1 1  -17  -31   13 o   45.763   12.576   26.636   13.599   0.0000   0.0000   26.636   13.599  ?   ?    45.763   12.576 0.000000 12.57600 
1 1 1  -17  -31   14 o  102.403   9.3949  126.768   21.809   0.0000   0.0000  126.768   21.809  ?   ?   102.403   9.3949 0.000000 9.394948 
1 1 1  -17  -31   15 o  101.166   17.814  142.188   39.806   0.0000   0.0000  142.188   39.806  ?   ?   101.166   17.814 0.000000 17.81409 
1 1 1  -17  -31   16 o   21.828   9.8872  -4.4804   10.650   0.0000   0.0000  -4.4804   10.650  ?   ?    21.828   9.8872 0.000000 9.887220 
1 1 1  -17  -31   17 o   53.152   12.315   37.659   14.711   0.0000   0.0000   37.659   14.711  ?   ?    53.152   12.315 0.000000 12.31495 
1 1 1  -17  -31   18 o   60.353   11.323   47.869   15.091   0.0000   0.0000   47.869   15.091  ?   ?    60.353   11.323 0.000000 11.32305 
1 1 1  -17  -31   19 o   70.298   10.662   64.602   16.645   0.0000   0.0000   64.602   16.645  ?   ?    70.298   10.662 0.000000 10.66245 
1 1 1  -17  -31   20 o   34.622   12.130   15.949   11.888   0.0000   0.0000   15.949   11.888  ?   ?    34.622   12.130 0.000000 12.13022 
1 1 1  -17  -31   21 o   91.524   9.0202  107.843   18.680   0.0000   0.0000  107.843   18.680  ?   ?    91.524   9.0202 0.000000 9.020204 
1 1 1  -17  -31   22 o   23.771   10.558   0.3134   11.507   0.0000   0.0000   0.3134   11.507  ?   ?    23.771   10.558 0.000000 10.55796 
1 1 1  -17  -31   23 o   19.670   9.2209  -6.4615   10.472   0.0000   0.0000  -6.4615   10.472  ?   ?    19.670   9.2209 0.000000 9.220899 
1 1 1  -17  -31   24 o   21.926   9.9354  -1.0154   10.767   0.0000   0.0000  -1.0154   10.767  ?   ?    21.926   9.9354 0.000000 9.935409 
1 1 1  -17  -31   25 o   44.315   18.865   57.401   33.601   0.0000   0.0000   57.401   33.601  ?   ?    44.315   18.865 0.000000 18.86455 
1 1 1  -17  -31   26 o   35.820   16.551   29.637   31.882   0.0000   0.0000   29.637   31.882  ?   ?    35.820   16.551 0.000000 16.55148 
1 1 1  -17  -30    1 o   91.497   7.4047   97.566   15.399   0.0000   0.0000   97.566   15.399  ?   ?    91.497   7.4047 0.000000 7.404650 
1 1 1  -17  -30    2 o  200.181   7.7076  465.342   35.304   0.0000   0.0000  465.342   35.304  ?   ?   200.181   7.7076 0.000000 7.707559 
1 1 1  -17  -30    3 o  127.537   12.340  193.858   35.627   0.0000   0.0000  193.858   35.627  ?   ?   127.537   12.340 0.000000 12.33960 
1 1 1  -17  -30    5 o  122.186   12.623  178.807   34.850   0.0000   0.0000  178.807   34.850  ?   ?   122.186   12.623 0.000000 12.62339 
1 1 1  -17  -30    6 o  162.633   7.2660  307.447   27.021   0.0000   0.0000  307.447   27.021  ?   ?   162.633   7.2660 0.000000 7.265954 
1 1 1  -17  -30    7 o  170.348   7.9930  338.526   31.127   0.0000   0.0000  338.526   31.127  ?   ?   170.348   7.9930 0.000000 7.993021 
1 1 1  -17  -30    8 o   45.377   12.312   25.350   13.130   0.0000   0.0000   25.350   13.130  ?   ?    45.377   12.312 0.000000 12.31173 
1 1 1  -17  -30    9 f  168.548   10.048  335.866   38.649   0.0000   0.0000  335.866   38.649  ?   ?   168.548   10.048 0.000000 10.04819 
1 1 1  -17  -30   10 o  147.167   9.6337  256.195   32.323   0.0000   0.0000  256.195   32.323  ?   ?   147.167   9.6337 0.000000 9.633741 
1 1 1  -17  -30   11 o  133.143   7.4670  207.455   22.700   0.0000   0.0000  207.455   22.700  ?   ?   133.143   7.4670 0.000000 7.466976 
1 1 1  -17  -30   12 o   71.788   9.1207   61.658   14.672   0.0000   0.0000   61.658   14.672  ?   ?    71.788   9.1207 0.000000 9.120679 
1 1 1  -17  -30   13 o   16.035   7.7407 -13.0654   8.5655   0.0000   0.0000 -13.0654   8.5655  ?   ?    16.035   7.7407 0.000000 7.740743 
1 1 1  -17  -30   14 o   63.524   10.785   49.750   15.145   0.0000   0.0000   49.750   15.145  ?   ?    63.524   10.785 0.000000 10.78528 
1 1 1  -17  -30   15 o   90.675   8.8336   98.771   18.130   0.0000   0.0000   98.771   18.130  ?   ?    90.675   8.8336 0.000000 8.833640 
1 1 1  -17  -30   16 o   60.663   20.451   53.775   33.692   0.0000   0.0000   53.775   33.692  ?   ?    60.663   20.451 0.000000 20.45085 
1 1 1  -17  -30   17 o  102.821   17.584  148.664   39.958   0.0000   0.0000  148.664   39.958  ?   ?   102.821   17.584 0.000000 17.58366 
1 1 1  -17  -30   18 o   43.247   12.548   24.917   13.167   0.0000   0.0000   24.917   13.167  ?   ?    43.247   12.548 0.000000 12.54825 
1 1 1  -17  -30   19 o   25.361   11.026   0.6552   11.948   0.0000   0.0000   0.6552   11.948  ?   ?    25.361   11.026 0.000000 11.02551 
1 1 1  -17  -30   20 o   57.570   12.946   46.035   16.670   0.0000   0.0000   46.035   16.670  ?   ?    57.570   12.946 0.000000 12.94630 
1 1 1  -17  -30   21 o   84.436   10.911   94.512   20.627   0.0000   0.0000   94.512   20.627  ?   ?    84.436   10.911 0.000000 10.91107 
1 1 1  -17  -30   22 o   35.699   12.395   17.742   12.396   0.0000   0.0000   17.742   12.396  ?   ?    35.699   12.395 0.000000 12.39454 
1 1 1  -17  -30   23 o   22.481   10.118  -1.4498   10.946   0.0000   0.0000  -1.4498   10.946  ?   ?    22.481   10.118 0.000000 10.11769 
1 1 1  -17  -30   24 o   33.205   12.335   15.902   12.515   0.0000   0.0000   15.902   12.515  ?   ?    33.205   12.335 0.000000 12.33473 
1 1 1  -17  -30   25 o   29.709   11.834   11.714   12.104   0.0000   0.0000   11.714   12.104  ?   ?    29.709   11.834 0.000000 11.83425 
1 1 1  -17  -30   26 o   31.278   14.895   4.9927   29.408   0.0000   0.0000   4.9927   29.408  ?   ?    31.278   14.895 0.000000 14.89548 
1 1 1  -17  -29    1 o   67.519   8.1151   53.560   12.309   0.0000   0.0000   53.560   12.309  ?   ?    67.519   8.1151 0.000000 8.115099 
1 1 1  -17  -29    2 o  210.831   12.428  524.777   59.798   0.0000   0.0000  524.777   59.798  ?   ?   210.831   12.428 0.000000 12.42753 
1 1 1  -17  -29    3 f   94.114   9.2455  104.037   19.690   0.0000   0.0000  104.037   19.690  ?   ?    94.114   9.2455 0.000000 9.245476 
1 1 1  -17  -29    4 o  128.657   7.2144  192.178   21.193   0.0000   0.0000  192.178   21.193  ?   ?   128.657   7.2144 0.000000 7.214366 
1 1 1  -17  -29    5 o  130.110   12.253  201.401   36.116   0.0000   0.0000  201.401   36.116  ?   ?   130.110   12.253 0.000000 12.25277 
1 1 1  -17  -29    6 o   78.116   14.683   75.151   25.328   0.0000   0.0000   75.151   25.328  ?   ?    78.116   14.683 0.000000 14.68273 
1 1 1  -17  -29    7 f  179.488   7.6556  374.620   31.428   0.0000   0.0000  374.620   31.428  ?   ?   179.488   7.6556 0.000000 7.655620 
1 1 1  -17  -29    8 o  128.103   7.9465  191.503   23.222   0.0000   0.0000  191.503   23.222  ?   ?   128.103   7.9465 0.000000 7.946499 
1 1 1  -17  -29    9 o   86.865   8.9479   89.049   17.564   0.0000   0.0000   89.049   17.564  ?   ?    86.865   8.9479 0.000000 8.947908 
1 1 1  -17  -29   10 o  103.042   10.742  126.591   25.002   0.0000   0.0000  126.591   25.002  ?   ?   103.042   10.742 0.000000 10.74187 
1 1 1  -17  -29   11 o   61.098   13.661   46.640   18.654   0.0000   0.0000   46.640   18.654  ?   ?    61.098   13.661 0.000000 13.66148 
1 1 1  -17  -29   12 o   37.414   12.051   16.487   11.745   0.0000   0.0000   16.487   11.745  ?   ?    37.414   12.051 0.000000 12.05062 
1 1 1  -17  -29   13 o   25.143   10.919  -1.0961   11.693   0.0000   0.0000  -1.0961   11.693  ?   ?    25.143   10.919 0.000000 10.91943 
1 1 1  -17  -29   14 o   44.988   18.384   15.236   30.043   0.0000   0.0000   15.236   30.043  ?   ?    44.988   18.384 0.000000 18.38371 
1 1 1  -17  -29   15 o  109.008   8.2749  140.862   20.524   0.0000   0.0000  140.862   20.524  ?   ?   109.008   8.2749 0.000000 8.274912 
1 1 1  -17  -29   16 o   33.639   12.214   12.126   12.160   0.0000   0.0000   12.126   12.160  ?   ?    33.639   12.214 0.000000 12.21440 
1 1 1  -17  -29   17 o   43.303   18.048   14.942   29.733   0.0000   0.0000   14.942   29.733  ?   ?    43.303   18.048 0.000000 18.04786 
1 1 1  -17  -29   18 o   56.831   19.916   47.576   32.048   0.0000   0.0000   47.576   32.048  ?   ?    56.831   19.916 0.000000 19.91584 
1 1 1  -17  -29   19 o   56.233   11.177   40.874   13.900   0.0000   0.0000   40.874   13.900  ?   ?    56.233   11.177 0.000000 11.17683 
1 1 1  -17  -29   20 o   22.319   10.188  -5.1965   11.583   0.0000   0.0000  -5.1965   11.583  ?   ?    22.319   10.188 0.000000 10.18808 
1 1 1  -17  -29   21 o   31.619   12.571   10.102   13.632   0.0000   0.0000   10.102   13.632  ?   ?    31.619   12.571 0.000000 12.57064 
1 1 1  -17  -29   22 o   55.153   11.792   41.775   14.458   0.0000   0.0000   41.775   14.458  ?   ?    55.153   11.792 0.000000 11.79196 
1 1 1  -17  -29   23 f   45.370   11.696   29.035   12.242   0.0000   0.0000   29.035   12.242  ?   ?    45.370   11.696 0.000000 11.69602 
1 1 1  -17  -29   24 o   53.785   20.169   64.067   33.619   0.0000   0.0000   64.067   33.619  ?   ?    53.785   20.169 0.000000 20.16889 
1 1 1  -17  -29   25 o   42.985   18.354   39.690   31.979   0.0000   0.0000   39.690   31.979  ?   ?    42.985   18.354 0.000000 18.35429 
1 1 1  -17  -29   26 o   47.075   13.565   36.750   15.437   0.0000   0.0000   36.750   15.437  ?   ?    47.075   13.565 0.000000 13.56546 
1 1 1  -17  -29   27 o   42.469   18.464   49.470   33.509   0.0000   0.0000   49.470   33.509  ?   ?    42.469   18.464 0.000000 18.46388 
1 1 1  -17  -29   28 o   40.878   18.030   49.101   32.991   0.0000   0.0000   49.101   32.991  ?   ?    40.878   18.030 0.000000 18.03003 
1 1 1  -17  -28    1 o   73.728   14.230   66.119   23.181   0.0000   0.0000   66.119   23.181  ?   ?    73.728   14.230 0.000000 14.23034 
1 1 1  -17  -28    2 o  136.817   9.1419  218.186   28.509   0.0000   0.0000  218.186   28.509  ?   ?   136.817   9.1419 0.000000 9.141874 
1 1 1  -17  -28    3 o  195.808   7.7138  444.304   34.558   0.0000   0.0000  444.304   34.558  ?   ?   195.808   7.7138 0.000000 7.713773 
1 1 1  -17  -28    4 o  129.704   7.1918  195.077   21.300   0.0000   0.0000  195.077   21.300  ?   ?   129.704   7.1918 0.000000 7.191807 
1 1 1  -17  -28    5 o   96.517   7.4279  108.430   16.309   0.0000   0.0000  108.430   16.309  ?   ?    96.517   7.4279 0.000000 7.427891 
1 1 1  -17  -28    6 o  216.995   12.642  557.391   62.618   0.0000   0.0000  557.391   62.618  ?   ?   216.995   12.642 0.000000 12.64248 
1 1 1  -17  -28    7 o  210.553   12.616  525.652   60.616   0.0000   0.0000  525.652   60.616  ?   ?   210.553   12.616 0.000000 12.61613 
1 1 1  -17  -28    8 o   91.543   7.4398   97.765   15.479   0.0000   0.0000   97.765   15.479  ?   ?    91.543   7.4398 0.000000 7.439790 
1 1 1  -17  -28    9 o  249.907   8.7585  728.576   50.100   0.0000   0.0000  728.576   50.100  ?   ?   249.907   8.7585 0.000000 8.758481 
1 1 1  -17  -28   10 o  131.730   7.8776  202.437   23.680   0.0000   0.0000  202.437   23.680  ?   ?   131.730   7.8776 0.000000 7.877579 
1 1 1  -17  -28   11 o   77.899   12.095   73.566   20.899   0.0000   0.0000   73.566   20.899  ?   ?    77.899   12.095 0.000000 12.09497 
1 1 1  -17  -28   12 o  175.726   10.159  364.886   40.751   0.0000   0.0000  364.886   40.751  ?   ?   175.726   10.159 0.000000 10.15927 
1 1 1  -17  -28   13 o   87.424   7.9561   89.928   15.771   0.0000   0.0000   89.928   15.771  ?   ?    87.424   7.9561 0.000000 7.956060 
1 1 1  -17  -28   14 o   43.683   16.335   19.573   22.022   0.0000   0.0000   19.573   22.022  ?   ?    43.683   16.335 0.000000 16.33531 
1 1 1  -17  -28   15 o   29.800   11.884   6.1501   12.219   0.0000   0.0000   6.1501   12.219  ?   ?    29.800   11.884 0.000000 11.88353 
1 1 1  -17  -28   16 o   34.029   12.342   12.206   12.412   0.0000   0.0000   12.206   12.412  ?   ?    34.029   12.342 0.000000 12.34222 
1 1 1  -17  -28   17 o  149.478   14.760  284.295   49.918   0.0000   0.0000  284.295   49.918  ?   ?   149.478   14.760 0.000000 14.75981 
1 1 1  -17  -28   18 o   71.298   20.165   74.152   34.424   0.0000   0.0000   74.152   34.424  ?   ?    71.298   20.165 0.000000 20.16470 
1 1 1  -17  -28   19 f   33.885   15.638 -11.5530   28.328   0.0000   0.0000 -11.5530   28.328  ?   ?    33.885   15.638 0.000000 15.63757 
1 1 1  -17  -28   20 o   37.446   11.226   18.055   10.396   0.0000   0.0000   18.055   10.396  ?   ?    37.446   11.226 0.000000 11.22614 
1 1 1  -17  -28   21 f   26.205   11.225   2.0650   12.030   0.0000   0.0000   2.0650   12.030  ?   ?    26.205   11.225 0.000000 11.22494 
1 1 1  -17  -28   22 f   27.285   11.661   3.2369   12.929   0.0000   0.0000   3.2369   12.929  ?   ?    27.285   11.661 0.000000 11.66089 
1 1 1  -17  -28   23 o   29.267   12.030   7.3836   12.960   0.0000   0.0000   7.3836   12.960  ?   ?    29.267   12.030 0.000000 12.02978 
1 1 1  -17  -28   24 o   43.914   11.558   27.125   11.791   0.0000   0.0000   27.125   11.791  ?   ?    43.914   11.558 0.000000 11.55770 
1 1 1  -17  -28   25 o   63.702   11.086   56.457   15.602   0.0000   0.0000   56.457   15.602  ?   ?    63.702   11.086 0.000000 11.08646 
1 1 1  -17  -28   26 o   67.285   10.350   62.751   15.454   0.0000   0.0000   62.751   15.454  ?   ?    67.285   10.350 0.000000 10.34993 
1 1 1  -17  -28   27 o   61.516   11.006   54.818   14.951   0.0000   0.0000   54.818   14.951  ?   ?    61.516   11.006 0.000000 11.00586 
1 1 1  -17  -28   28 o   44.224   18.822   54.220   33.437   0.0000   0.0000   54.220   33.437  ?   ?    44.224   18.822 0.000000 18.82187 
1 1 1  -17  -28   29 o   39.367   17.688   44.505   33.302   0.0000   0.0000   44.505   33.302  ?   ?    39.367   17.688 0.000000 17.68849 
1 1 1  -17  -27    1 o  199.378   10.056  462.456   45.813   0.0000   0.0000  462.456   45.813  ?   ?   199.378   10.056 0.000000 10.05571 
1 1 1  -17  -27    2 o   56.424   9.0129   37.766   11.266   0.0000   0.0000   37.766   11.266  ?   ?    56.424   9.0129 0.000000 9.012912 
1 1 1  -17  -27    3 o  232.485   7.9104  625.563   42.098   0.0000   0.0000  625.563   42.098  ?   ?   232.485   7.9104 0.000000 7.910419 
1 1 1  -17  -27    4 f  126.580   7.2795  185.661   21.034   0.0000   0.0000  185.661   21.034  ?   ?   126.580   7.2795 0.000000 7.279520 
1 1 1  -17  -27    5 f   86.650   7.4793   87.434   14.712   0.0000   0.0000   87.434   14.712  ?   ?    86.650   7.4793 0.000000 7.479346 
1 1 1  -17  -27    6 o   47.640   9.4599   27.292   9.9668   0.0000   0.0000   27.292   9.9668  ?   ?    47.640   9.4599 0.000000 9.459877 
1 1 1  -17  -27    7 o   95.713   13.283  110.078   28.360   0.0000   0.0000  110.078   28.360  ?   ?    95.713   13.283 0.000000 13.28266 
1 1 1  -17  -27    8 f  126.375   12.381  189.864   35.409   0.0000   0.0000  189.864   35.409  ?   ?   126.375   12.381 0.000000 12.38089 
1 1 1  -17  -27    9 o  145.436   7.3564  245.623   24.447   0.0000   0.0000  245.623   24.447  ?   ?   145.436   7.3564 0.000000 7.356437 
1 1 1  -17  -27   10 o  102.467   8.1539  122.736   18.996   0.0000   0.0000  122.736   18.996  ?   ?   102.467   8.1539 0.000000 8.153893 
1 1 1  -17  -27   11 o  156.119   7.7466  283.711   27.638   0.0000   0.0000  283.711   27.638  ?   ?   156.119   7.7466 0.000000 7.746561 
1 1 1  -17  -27   12 o  135.299   9.5533  215.347   29.440   0.0000   0.0000  215.347   29.440  ?   ?   135.299   9.5533 0.000000 9.553262 
1 1 1  -17  -27   13 o  164.901   10.033  320.869   37.749   0.0000   0.0000  320.869   37.749  ?   ?   164.901   10.033 0.000000 10.03330 
1 1 1  -17  -27   14 o   59.374   11.053   43.017   14.492   0.0000   0.0000   43.017   14.492  ?   ?    59.374   11.053 0.000000 11.05348 
1 1 1  -17  -27   15 o   20.696   9.2655  -3.6332   9.0472   0.0000   0.0000  -3.6332   9.0472  ?   ?    20.696   9.2655 0.000000 9.265532 
1 1 1  -17  -27   16 o  117.215   8.1020  161.795   21.637   0.0000   0.0000  161.795   21.637  ?   ?   117.215   8.1020 0.000000 8.101954 
1 1 1  -17  -27   17 o   74.239   9.7989   66.570   16.270   0.0000   0.0000   66.570   16.270  ?   ?    74.239   9.7989 0.000000 9.798874 
1 1 1  -17  -27   18 o  129.560   7.7847  198.482   23.015   0.0000   0.0000  198.482   23.015  ?   ?   129.560   7.7847 0.000000 7.784738 
1 1 1  -17  -27   19 o   31.335   14.722 -20.3215   26.955   0.0000   0.0000 -20.3215   26.955  ?   ?    31.335   14.722 0.000000 14.72221 
1 1 1  -17  -27   20 o   43.415   18.070   17.044   29.745   0.0000   0.0000   17.044   29.745  ?   ?    43.415   18.070 0.000000 18.06958 
1 1 1  -17  -27   21 o   38.681   12.327   19.348   12.315   0.0000   0.0000   19.348   12.315  ?   ?    38.681   12.327 0.000000 12.32738 
1 1 1  -17  -27   22 o   39.756   11.813   20.983   11.551   0.0000   0.0000   20.983   11.551  ?   ?    39.756   11.813 0.000000 11.81263 
1 1 1  -17  -27   23 o   33.708   12.784   13.377   13.593   0.0000   0.0000   13.377   13.593  ?   ?    33.708   12.784 0.000000 12.78382 
1 1 1  -17  -27   25 o   36.928   11.413   19.040   10.636   0.0000   0.0000   19.040   10.636  ?   ?    36.928   11.413 0.000000 11.41290 
1 1 1  -17  -27   26 o   41.623   12.623   26.032   13.091   0.0000   0.0000   26.032   13.091  ?   ?    41.623   12.623 0.000000 12.62330 
1 1 1  -17  -27   27 o   35.610   12.492   19.223   12.611   0.0000   0.0000   19.223   12.611  ?   ?    35.610   12.492 0.000000 12.49206 
1 1 1  -17  -27   28 o   50.896   11.242   38.202   12.766   0.0000   0.0000   38.202   12.766  ?   ?    50.896   11.242 0.000000 11.24156 
1 1 1  -17  -27   29 o   33.444   15.685   13.505   30.355   0.0000   0.0000   13.505   30.355  ?   ?    33.444   15.685 0.000000 15.68451 
1 1 1  -17  -27   30 o   46.339   19.516   73.241   35.322   0.0000   0.0000   73.241   35.322  ?   ?    46.339   19.516 0.000000 19.51567 
1 1 1  -17  -26    1 o   61.735   9.8548   45.193   13.478   0.0000   0.0000   45.193   13.478  ?   ?    61.735   9.8548 0.000000 9.854772 
1 1 1  -17  -26    2 o   90.210   7.2003   94.398   14.767   0.0000   0.0000   94.398   14.767  ?   ?    90.210   7.2003 0.000000 7.200346 
1 1 1  -17  -26    3 o  157.546   7.2459  286.856   26.100   0.0000   0.0000  286.856   26.100  ?   ?   157.546   7.2459 0.000000 7.245867 
1 1 1  -17  -26    4 f   64.701   8.3750   49.193   12.131   0.0000   0.0000   49.193   12.131  ?   ?    64.701   8.3750 0.000000 8.375035 
1 1 1  -17  -26    5 o   95.302   7.3137  105.457   15.856   0.0000   0.0000  105.457   15.856  ?   ?    95.302   7.3137 0.000000 7.313694 
1 1 1  -17  -26    6 o  155.768   7.2746  280.825   25.905   0.0000   0.0000  280.825   25.905  ?   ?   155.768   7.2746 0.000000 7.274557 
1 1 1  -17  -26    7 o  152.565   7.2930  269.593   25.433   0.0000   0.0000  269.593   25.433  ?   ?   152.565   7.2930 0.000000 7.292985 
1 1 1  -17  -26    8 o  140.677   12.094  233.880   38.625   0.0000   0.0000  233.880   38.625  ?   ?   140.677   12.094 0.000000 12.09433 
1 1 1  -17  -26    9 o  194.814   12.326  448.257   54.767   0.0000   0.0000  448.257   54.767  ?   ?   194.814   12.326 0.000000 12.32637 
1 1 1  -17  -26   10 o  148.984   7.3861  257.630   25.147   0.0000   0.0000  257.630   25.147  ?   ?   148.984   7.3861 0.000000 7.386064 
1 1 1  -17  -26   11 o  132.707   7.2557  204.561   21.990   0.0000   0.0000  204.561   21.990  ?   ?   132.707   7.2557 0.000000 7.255726 
1 1 1  -17  -26   12 o  144.383   7.7821  242.665   25.663   0.0000   0.0000  242.665   25.663  ?   ?   144.383   7.7821 0.000000 7.782098 
1 1 1  -17  -26   13 o   86.732   11.260   90.056   21.860   0.0000   0.0000   90.056   21.860  ?   ?    86.732   11.260 0.000000 11.25995 
1 1 1  -17  -26   14 o   91.751   11.105  100.760   22.882   0.0000   0.0000  100.760   22.882  ?   ?    91.751   11.105 0.000000 11.10466 
1 1 1  -17  -26   15 o   19.502   9.2554 -13.2152   11.160   0.0000   0.0000 -13.2152   11.160  ?   ?    19.502   9.2554 0.000000 9.255412 
1 1 1  -17  -26   16 o   19.683   8.9459  -5.0210   8.8099   0.0000   0.0000  -5.0210   8.8099  ?   ?    19.683   8.9459 0.000000 8.945925 
1 1 1  -17  -26   17 o  162.498   7.8879  309.817   29.296   0.0000   0.0000  309.817   29.296  ?   ?   162.498   7.8879 0.000000 7.887932 
1 1 1  -17  -26   18 o   70.180   9.3292   59.293   14.638   0.0000   0.0000   59.293   14.638  ?   ?    70.180   9.3292 0.000000 9.329243 
1 1 1  -17  -26   19 o  104.436   8.3464  129.809   19.816   0.0000   0.0000  129.809   19.816  ?   ?   104.436   8.3464 0.000000 8.346357 
1 1 1  -17  -26   20 o   41.069   17.541   9.0957   29.224   0.0000   0.0000   9.0957   29.224  ?   ?    41.069   17.541 0.000000 17.54119 
1 1 1  -17  -26   21 o   21.300   10.703 -62.4852   23.199   0.0000   0.0000 -62.4852   23.199  ?   ?    21.300   10.703 0.000000 10.70283 
1 1 1  -17  -26   22 o   79.870   9.0412   78.597   16.263   0.0000   0.0000   78.597   16.263  ?   ?    79.870   9.0412 0.000000 9.041163 
1 1 1  -17  -26   23 o   59.873   20.143   59.847   32.685   0.0000   0.0000   59.847   32.685  ?   ?    59.873   20.143 0.000000 20.14256 
1 1 1  -17  -26   24 o   28.337   11.857   5.2825   12.910   0.0000   0.0000   5.2825   12.910  ?   ?    28.337   11.857 0.000000 11.85728 
1 1 1  -17  -26   25 o   40.551   12.281   23.083   12.396   0.0000   0.0000   23.083   12.396  ?   ?    40.551   12.281 0.000000 12.28082 
1 1 1  -17  -26   26 o   41.459   12.519   25.061   12.896   0.0000   0.0000   25.061   12.896  ?   ?    41.459   12.519 0.000000 12.51950 
1 1 1  -17  -26   27 o   71.862   9.9927   69.639   16.017   0.0000   0.0000   69.639   16.017  ?   ?    71.862   9.9927 0.000000 9.992709 
1 1 1  -17  -26   28 o   18.916   9.0084  -9.3947   10.756   0.0000   0.0000  -9.3947   10.756  ?   ?    18.916   9.0084 0.000000 9.008432 
1 1 1  -17  -26   29 o   59.866   10.472   50.845   13.848   0.0000   0.0000   50.845   13.848  ?   ?    59.866   10.472 0.000000 10.47187 
1 1 1  -17  -26   30 o   30.005   14.355   0.0008   27.983   0.0000   0.0000   0.0008   27.983  ?   ?    30.005   14.355 0.000000 14.35515 
1 1 1  -17  -26   31 o   39.140   17.516   46.071   32.295   0.0000   0.0000   46.071   32.295  ?   ?    39.140   17.516 0.000000 17.51571 
1 1 1  -17  -25    1 o  173.022   9.4962  346.990   37.522   0.0000   0.0000  346.990   37.522  ?   ?   173.022   9.4962 0.000000 9.496222 
1 1 1  -17  -25    2 o   86.318   8.8028   86.912   17.175   0.0000   0.0000   86.912   17.175  ?   ?    86.318   8.8028 0.000000 8.802820 
1 1 1  -17  -25    3 o  272.800   13.159  869.916   82.052   0.0000   0.0000  869.916   82.052  ?   ?   272.800   13.159 0.000000 13.15909 
1 1 1  -17  -25    4 o  285.527   8.8305  943.194   57.731   0.0000   0.0000  943.194   57.731  ?   ?   285.527   8.8305 0.000000 8.830482 
1 1 1  -17  -25    5 o  226.154   7.8627  591.154   40.702   0.0000   0.0000  591.154   40.702  ?   ?   226.154   7.8627 0.000000 7.862663 
1 1 1  -17  -25    6 o  153.435   7.2908  272.253   25.571   0.0000   0.0000  272.253   25.571  ?   ?   153.435   7.2908 0.000000 7.290750 
1 1 1  -17  -25    7 o  268.558   8.4558  835.487   51.994   0.0000   0.0000  835.487   51.994  ?   ?   268.558   8.4558 0.000000 8.455834 
1 1 1  -17  -25    8 o  203.655   7.8697  480.394   36.672   0.0000   0.0000  480.394   36.672  ?   ?   203.655   7.8697 0.000000 7.869679 
1 1 1  -17  -25    9 o  223.716   12.596  589.674   64.341   0.0000   0.0000  589.674   64.341  ?   ?   223.716   12.596 0.000000 12.59640 
1 1 1  -17  -25   10 o  175.461   12.150  363.248   48.571   0.0000   0.0000  363.248   48.571  ?   ?   175.461   12.150 0.000000 12.15021 
1 1 1  -17  -25   11 o  174.695   7.5298  354.018   30.084   0.0000   0.0000  354.018   30.084  ?   ?   174.695   7.5298 0.000000 7.529754 
1 1 1  -17  -25   12 o  144.802   7.3542  243.432   24.332   0.0000   0.0000  243.432   24.332  ?   ?   144.802   7.3542 0.000000 7.354184 
1 1 1  -17  -25   13 o   67.299   9.3546   53.789   14.043   0.0000   0.0000   53.789   14.043  ?   ?    67.299   9.3546 0.000000 9.354626 
1 1 1  -17  -25   14 o  127.616   10.018  191.913   29.073   0.0000   0.0000  191.913   29.073  ?   ?   127.616   10.018 0.000000 10.01801 
1 1 1  -17  -25   15 o  146.415   9.9426  252.712   33.174   0.0000   0.0000  252.712   33.174  ?   ?   146.415   9.9426 0.000000 9.942611 
1 1 1  -17  -25   16 f   73.941   9.0454   64.929   15.014   0.0000   0.0000   64.929   15.014  ?   ?    73.941   9.0454 0.000000 9.045351 
1 1 1  -17  -25   17 o  106.998   7.8105  134.253   19.026   0.0000   0.0000  134.253   19.026  ?   ?   106.998   7.8105 0.000000 7.810466 
1 1 1  -17  -25   18 o   15.205   7.2817  -9.9336   7.2400   0.0000   0.0000  -9.9336   7.2400  ?   ?    15.205   7.2817 0.000000 7.281675 
1 1 1  -17  -25   19 o   54.665   11.500   37.234   13.954   0.0000   0.0000   37.234   13.954  ?   ?    54.665   11.500 0.000000 11.49982 
1 1 1  -17  -25   20 o   80.104   9.1785   77.340   16.551   0.0000   0.0000   77.340   16.551  ?   ?    80.104   9.1785 0.000000 9.178508 
1 1 1  -17  -25   21 o   96.500   18.008  128.517   38.372   0.0000   0.0000  128.517   38.372  ?   ?    96.500   18.008 0.000000 18.00801 
1 1 1  -17  -25   22 o   86.262   19.400  109.693   37.430   0.0000   0.0000  109.693   37.430  ?   ?    86.262   19.400 0.000000 19.39977 
1 1 1  -17  -25   23 f   36.365   16.214   1.6288   27.408   0.0000   0.0000   1.6288   27.408  ?   ?    36.365   16.214 0.000000 16.21431 
1 1 1  -17  -25   24 o   25.465   10.855   2.2530   11.153   0.0000   0.0000   2.2530   11.153  ?   ?    25.465   10.855 0.000000 10.85524 
1 1 1  -17  -25   25 o   86.133   9.8811   94.962   19.158   0.0000   0.0000   94.962   19.158  ?   ?    86.133   9.8811 0.000000 9.881139 
1 1 1  -17  -25   26 o   68.664   11.829   64.513   17.948   0.0000   0.0000   64.513   17.948  ?   ?    68.664   11.829 0.000000 11.82900 
1 1 1  -17  -25   27 o   54.198   10.705   40.175   12.829   0.0000   0.0000   40.175   12.829  ?   ?    54.198   10.705 0.000000 10.70550 
1 1 1  -17  -25   28 o   22.991   9.9334   2.1151   9.5767   0.0000   0.0000   2.1151   9.5767  ?   ?    22.991   9.9334 0.000000 9.933396 
1 1 1  -17  -25   29 o   24.389   10.033   5.3448   9.0255   0.0000   0.0000   5.3448   9.0255  ?   ?    24.389   10.033 0.000000 10.03332 
1 1 1  -17  -25   30 o   42.865   11.894   28.293   12.098   0.0000   0.0000   28.293   12.098  ?   ?    42.865   11.894 0.000000 11.89403 
1 1 1  -17  -25   31 o   34.325   15.938   20.474   30.105   0.0000   0.0000   20.474   30.105  ?   ?    34.325   15.938 0.000000 15.93829 
1 1 1  -17  -25   32 o   31.491   14.999   13.432   29.838   0.0000   0.0000   13.432   29.838  ?   ?    31.491   14.999 0.000000 14.99871 
1 1 1  -17  -24    1 o  187.919   7.4176  407.185   31.892   0.0000   0.0000  407.185   31.892  ?   ?   187.919   7.4176 0.000000 7.417629 
1 1 1  -17  -24    2 o  441.883   16.158  2290.44  163.403   0.0000   0.0000  2290.44  163.403  ?   ?   441.883   16.158 0.000000 16.15790 
1 1 1  -17  -24    3 o   70.081   9.1346   57.648   14.326   0.0000   0.0000   57.648   14.326  ?   ?    70.081   9.1346 0.000000 9.134631 
1 1 1  -17  -24    4 o   18.291   8.1696  -2.9606   6.9899   0.0000   0.0000  -2.9606   6.9899  ?   ?    18.291   8.1696 0.000000 8.169613 
1 1 1  -17  -24    5 f  173.979   7.3757  349.460   29.350   0.0000   0.0000  349.460   29.350  ?   ?   173.979   7.3757 0.000000 7.375655 
1 1 1  -17  -24    6 o  104.624   7.2591  126.779   17.302   0.0000   0.0000  126.779   17.302  ?   ?   104.624   7.2591 0.000000 7.259073 
1 1 1  -17  -24    7 o  387.179   10.972  1744.10   97.284   0.0000   0.0000  1744.10   97.284  ?   ?   387.179   10.972 0.000000 10.97160 
1 1 1  -17  -24    8 f  260.004   8.3879  782.673   49.931   0.0000   0.0000  782.673   49.931  ?   ?   260.004   8.3879 0.000000 8.387943 
1 1 1  -17  -24    9 o   55.272   8.7900   36.238   10.765   0.0000   0.0000   36.238   10.765  ?   ?    55.272   8.7900 0.000000 8.790000 
1 1 1  -17  -24   10 o  126.018   12.216  187.740   34.848   0.0000   0.0000  187.740   34.848  ?   ?   126.018   12.216 0.000000 12.21570 
1 1 1  -17  -24   11 o  122.437   12.308  177.686   34.078   0.0000   0.0000  177.686   34.078  ?   ?   122.437   12.308 0.000000 12.30811 
1 1 1  -17  -24   12 o  300.496   9.2058  1051.28   63.341   0.0000   0.0000  1051.28   63.341  ?   ?   300.496   9.2058 0.000000 9.205829 
1 1 1  -17  -24   13 o   98.500   7.5392  113.020   16.895   0.0000   0.0000  113.020   16.895  ?   ?    98.500   7.5392 0.000000 7.539185 
1 1 1  -17  -24   14 o  321.034   9.4982  1203.54   69.825   0.0000   0.0000  1203.54   69.825  ?   ?   321.034   9.4982 0.000000 9.498178 
1 1 1  -17  -24   15 o  106.648   9.6802  134.042   23.409   0.0000   0.0000  134.042   23.409  ?   ?   106.648   9.6802 0.000000 9.680226 
1 1 1  -17  -24   16 o  117.345   10.228  162.921   27.238   0.0000   0.0000  162.921   27.238  ?   ?   117.345   10.228 0.000000 10.22753 
1 1 1  -17  -24   17 o   51.664   12.207   33.002   14.226   0.0000   0.0000   33.002   14.226  ?   ?    51.664   12.207 0.000000 12.20684 
1 1 1  -17  -24   18 o  107.483   7.9381  135.561   19.421   0.0000   0.0000  135.561   19.421  ?   ?   107.483   7.9381 0.000000 7.938080 
1 1 1  -17  -24   19 o   78.357   8.7731   73.064   15.489   0.0000   0.0000   73.064   15.489  ?   ?    78.357   8.7731 0.000000 8.773126 
1 1 1  -17  -24   20 o   49.653   12.326   31.102   13.965   0.0000   0.0000   31.102   13.965  ?   ?    49.653   12.326 0.000000 12.32624 
1 1 1  -17  -24   21 o  189.062   14.400  452.893   61.944   0.0000   0.0000  452.893   61.944  ?   ?   189.062   14.400 0.000000 14.40041 
1 1 1  -17  -24   23 o   63.931   20.322   63.125   33.485   0.0000   0.0000   63.125   33.485  ?   ?    63.931   20.322 0.000000 20.32193 
1 1 1  -17  -24   24 o   84.136   8.7715   87.065   16.670   0.0000   0.0000   87.065   16.670  ?   ?    84.136   8.7715 0.000000 8.771479 
1 1 1  -17  -24   25 o   39.976   12.563   21.555   12.831   0.0000   0.0000   21.555   12.831  ?   ?    39.976   12.563 0.000000 12.56343 
1 1 1  -17  -24   26 o   77.694   10.917   79.349   18.909   0.0000   0.0000   79.349   18.909  ?   ?    77.694   10.917 0.000000 10.91724 
1 1 1  -17  -24   27 o   84.425   8.5806   90.285   16.376   0.0000   0.0000   90.285   16.376  ?   ?    84.425   8.5806 0.000000 8.580565 
1 1 1  -17  -24   28 o   38.585   11.633   21.310   11.141   0.0000   0.0000   21.310   11.141  ?   ?    38.585   11.633 0.000000 11.63296 
1 1 1  -17  -24   29 o   39.300   12.127   23.094   12.015   0.0000   0.0000   23.094   12.015  ?   ?    39.300   12.127 0.000000 12.12702 
1 1 1  -17  -24   30 o   35.979   11.616   19.268   10.909   0.0000   0.0000   19.268   10.909  ?   ?    35.979   11.616 0.000000 11.61578 
1 1 1  -17  -24   31 o   51.147   11.490   39.231   13.143   0.0000   0.0000   39.231   13.143  ?   ?    51.147   11.490 0.000000 11.49017 
1 1 1  -17  -24   33 o   37.108   17.052   40.351   33.174   0.0000   0.0000   40.351   33.174  ?   ?    37.108   17.052 0.000000 17.05159 
1 1 1  -17  -23    1 o  310.866   9.1918  1115.10   65.432   0.0000   0.0000  1115.10   65.432  ?   ?   310.866   9.1918 0.000000 9.191760 
1 1 1  -17  -23    2 o  128.833   7.0007  191.490   20.598   0.0000   0.0000  191.490   20.598  ?   ?   128.833   7.0007 0.000000 7.000688 
1 1 1  -17  -23    3 o  117.884   8.8984  161.167   23.870   0.0000   0.0000  161.167   23.870  ?   ?   117.884   8.8984 0.000000 8.898443 
1 1 1  -17  -23    4 o  266.793   11.428  826.226   69.733   0.0000   0.0000  826.226   69.733  ?   ?   266.793   11.428 0.000000 11.42801 
1 1 1  -17  -23    5 o  143.000   6.9978  235.965   22.870   0.0000   0.0000  235.965   22.870  ?   ?   143.000   6.9978 0.000000 6.997754 
1 1 1  -17  -23    6 o  120.366   6.9262  167.367   19.031   0.0000   0.0000  167.367   19.031  ?   ?   120.366   6.9262 0.000000 6.926221 
1 1 1  -17  -23    7 o   56.673   9.2474   38.072   11.600   0.0000   0.0000   38.072   11.600  ?   ?    56.673   9.2474 0.000000 9.247434 
1 1 1  -17  -23    8 o   30.396   10.692   9.4526   9.2420   0.0000   0.0000   9.4526   9.2420  ?   ?    30.396   10.692 0.000000 10.69170 
1 1 1  -17  -23    9 o  163.892   7.1731  310.418   26.885   0.0000   0.0000  310.418   26.885  ?   ?   163.892   7.1731 0.000000 7.173119 
1 1 1  -17  -23   10 o  142.701   7.2538  235.651   23.652   0.0000   0.0000  235.651   23.652  ?   ?   142.701   7.2538 0.000000 7.253807 
1 1 1  -17  -23   11 o   25.673   11.738 -10.0244   15.455   0.0000   0.0000 -10.0244   15.455  ?   ?    25.673   11.738 0.000000 11.73758 
1 1 1  -17  -23   12 o  184.867   12.182  402.534   51.338   0.0000   0.0000  402.534   51.338  ?   ?   184.867   12.182 0.000000 12.18177 
1 1 1  -17  -23   13 o  135.173   7.2315  211.891   22.327   0.0000   0.0000  211.891   22.327  ?   ?   135.173   7.2315 0.000000 7.231482 
1 1 1  -17  -23   14 o  141.424   9.2458  233.764   29.811   0.0000   0.0000  233.764   29.811  ?   ?   141.424   9.2458 0.000000 9.245798 
1 1 1  -17  -23   15 o  158.725   7.5762  292.670   27.488   0.0000   0.0000  292.670   27.488  ?   ?   158.725   7.5762 0.000000 7.576223 
1 1 1  -17  -23   16 o  144.132   9.9322  244.240   32.617   0.0000   0.0000  244.240   32.617  ?   ?   144.132   9.9322 0.000000 9.932206 
1 1 1  -17  -23   17 f   80.267   12.036   77.901   21.466   0.0000   0.0000   77.901   21.466  ?   ?    80.267   12.036 0.000000 12.03640 
1 1 1  -17  -23   18 o   55.366   11.681   37.652   14.359   0.0000   0.0000   37.652   14.359  ?   ?    55.366   11.681 0.000000 11.68115 
1 1 1  -17  -23   19 o  160.993   7.7375  303.100   28.473   0.0000   0.0000  303.100   28.473  ?   ?   160.993   7.7375 0.000000 7.737486 
1 1 1  -17  -23   20 o  182.349   14.132  409.698   58.616   0.0000   0.0000  409.698   58.616  ?   ?   182.349   14.132 0.000000 14.13236 
1 1 1  -17  -23   21 o   61.589   12.070   47.465   16.433   0.0000   0.0000   47.465   16.433  ?   ?    61.589   12.070 0.000000 12.07040 
1 1 1  -17  -23   22 o   53.796   12.952   37.269   15.780   0.0000   0.0000   37.269   15.780  ?   ?    53.796   12.952 0.000000 12.95169 
1 1 1  -17  -23   23 o  172.278   14.854  388.366   58.090   0.0000   0.0000  388.366   58.090  ?   ?   172.278   14.854 0.000000 14.85361 
1 1 1  -17  -23   24 o   35.944   16.204  -2.4550   28.209   0.0000   0.0000  -2.4550   28.209  ?   ?    35.944   16.204 0.000000 16.20406 
1 1 1  -17  -23   25 f   39.211   12.138   20.261   12.025   0.0000   0.0000   20.261   12.025  ?   ?    39.211   12.138 0.000000 12.13779 
1 1 1  -17  -23   26 o   80.833   9.3226   82.237   16.959   0.0000   0.0000   82.237   16.959  ?   ?    80.833   9.3226 0.000000 9.322564 
1 1 1  -17  -23   27 o   22.252   9.8817  -1.2321   10.075   0.0000   0.0000  -1.2321   10.075  ?   ?    22.252   9.8817 0.000000 9.881671 
1 1 1  -17  -23   29 o   59.406   10.408   48.075   13.658   0.0000   0.0000   48.075   13.658  ?   ?    59.406   10.408 0.000000 10.40814 
1 1 1  -17  -23   30 o   26.997   10.982   7.4464   10.663   0.0000   0.0000   7.4464   10.663  ?   ?    26.997   10.982 0.000000 10.98208 
1 1 1  -17  -23   31 o   45.038   10.640   29.129   10.810   0.0000   0.0000   29.129   10.810  ?   ?    45.038   10.640 0.000000 10.64039 
1 1 1  -17  -23   32 o   25.414   10.232   7.3541   9.1496   0.0000   0.0000   7.3541   9.1496  ?   ?    25.414   10.232 0.000000 10.23245 
1 1 1  -17  -23   33 o   30.582   14.657   5.6666   29.458   0.0000   0.0000   5.6666   29.458  ?   ?    30.582   14.657 0.000000 14.65732 
1 1 1  -17  -23   34 o   23.498   11.729 -30.6476   25.772   0.0000   0.0000 -30.6476   25.772  ?   ?    23.498   11.729 0.000000 11.72948 
1 1 1  -17  -22    1 o  347.111   9.8633  1390.11   78.406   0.0000   0.0000  1390.11   78.406  ?   ?   347.111   9.8633 0.000000 9.863263 
1 1 1  -17  -22    2 o  314.023   9.1470  1137.22   65.777   0.0000   0.0000  1137.22   65.777  ?   ?   314.023   9.1470 0.000000 9.146960 
1 1 1  -17  -22    3 f  342.715   9.7061  1355.95   76.180   0.0000   0.0000  1355.95   76.180  ?   ?   342.715   9.7061 0.000000 9.706097 
1 1 1  -17  -22    4 o  217.833   10.358  549.368   51.575   0.0000   0.0000  549.368   51.575  ?   ?   217.833   10.358 0.000000 10.35774 
1 1 1  -17  -22    5 o  325.828   12.902  1234.67   96.182   0.0000   0.0000  1234.67   96.182  ?   ?   325.828   12.902 0.000000 12.90224 
1 1 1  -17  -22    6 f  222.020   7.6389  568.449   38.822   0.0000   0.0000  568.449   38.822  ?   ?   222.020   7.6389 0.000000 7.638921 
1 1 1  -17  -22    7 o  141.048   7.0804  229.645   22.821   0.0000   0.0000  229.645   22.821  ?   ?   141.048   7.0804 0.000000 7.080428 
1 1 1  -17  -22    8 o  217.329   8.0072  545.514   39.825   0.0000   0.0000  545.514   39.825  ?   ?   217.329   8.0072 0.000000 8.007165 
1 1 1  -17  -22    9 o  380.093   10.478  1676.91   91.211   0.0000   0.0000  1676.91   91.211  ?   ?   380.093   10.478 0.000000 10.47789 
1 1 1  -17  -22   10 o   77.646   7.8822   70.317   13.836   0.0000   0.0000   70.317   13.836  ?   ?    77.646   7.8822 0.000000 7.882196 
1 1 1  -17  -22   11 o  116.720   7.3527  157.869   19.574   0.0000   0.0000  157.869   19.574  ?   ?   116.720   7.3527 0.000000 7.352672 
1 1 1  -17  -22   12 o  159.911   11.950  300.650   43.491   0.0000   0.0000  300.650   43.491  ?   ?   159.911   11.950 0.000000 11.95006 
1 1 1  -17  -22   13 o   50.935   15.768   30.961   20.292   0.0000   0.0000   30.961   20.292  ?   ?    50.935   15.768 0.000000 15.76754 
1 1 1  -17  -22   14 o  172.295   7.3877  343.987   29.112   0.0000   0.0000  343.987   29.112  ?   ?   172.295   7.3877 0.000000 7.387658 
1 1 1  -17  -22   15 o  172.298   7.3423  344.161   28.934   0.0000   0.0000  344.161   28.934  ?   ?   172.298   7.3423 0.000000 7.342303 
1 1 1  -17  -22   16 o  115.488   7.6764  155.289   20.208   0.0000   0.0000  155.289   20.208  ?   ?   115.488   7.6764 0.000000 7.676425 
1 1 1  -17  -22   17 o  108.867   9.7772  139.680   24.142   0.0000   0.0000  139.680   24.142  ?   ?   108.867   9.7772 0.000000 9.777218 
1 1 1  -17  -22   18 o   74.532   12.294   67.513   20.274   0.0000   0.0000   67.513   20.274  ?   ?    74.532   12.294 0.000000 12.29378 
1 1 1  -17  -22   19 o   82.334   9.0528   80.266   16.805   0.0000   0.0000   80.266   16.805  ?   ?    82.334   9.0528 0.000000 9.052777 
1 1 1  -17  -22   20 o   51.610   11.704   32.993   13.527   0.0000   0.0000   32.993   13.527  ?   ?    51.610   11.704 0.000000 11.70381 
1 1 1  -17  -22   21 o   82.070   8.6027   80.072   15.945   0.0000   0.0000   80.072   15.945  ?   ?    82.070   8.6027 0.000000 8.602653 
1 1 1  -17  -22   22 o  105.439   7.9612  131.670   19.101   0.0000   0.0000  131.670   19.101  ?   ?   105.439   7.9612 0.000000 7.961164 
1 1 1  -17  -22   23 o  190.167   7.9541  429.337   34.599   0.0000   0.0000  429.337   34.599  ?   ?   190.167   7.9541 0.000000 7.954144 
1 1 1  -17  -22   24 o  158.641   14.995  332.164   53.885   0.0000   0.0000  332.164   53.885  ?   ?   158.641   14.995 0.000000 14.99480 
1 1 1  -17  -22   25 o  175.733   15.006  416.746   59.874   0.0000   0.0000  416.746   59.874  ?   ?   175.733   15.006 0.000000 15.00579 
1 1 1  -17  -22   26 o  123.372   17.476  223.472   48.044   0.0000   0.0000  223.472   48.044  ?   ?   123.372   17.476 0.000000 17.47598 
1 1 1  -17  -22   27 o   21.003   9.4167  -2.4580   9.3823   0.0000   0.0000  -2.4580   9.3823  ?   ?    21.003   9.4167 0.000000 9.416736 
1 1 1  -17  -22   28 o   73.415   10.482   70.970   17.140   0.0000   0.0000   70.970   17.140  ?   ?    73.415   10.482 0.000000 10.48155 
1 1 1  -17  -22   29 o   74.503   8.7026   71.155   14.584   0.0000   0.0000   71.155   14.584  ?   ?    74.503   8.7026 0.000000 8.702626 
1 1 1  -17  -22   30 o   30.520   11.450   11.983   10.838   0.0000   0.0000   11.983   10.838  ?   ?    30.520   11.450 0.000000 11.45024 
1 1 1  -17  -22   31 o   41.764   11.820   25.884   11.824   0.0000   0.0000   25.884   11.824  ?   ?    41.764   11.820 0.000000 11.82031 
1 1 1  -17  -22   32 o   42.374   11.874   27.533   11.994   0.0000   0.0000   27.533   11.994  ?   ?    42.374   11.874 0.000000 11.87397 
1 1 1  -17  -22   33 o   39.122   11.278   23.711   10.669   0.0000   0.0000   23.711   10.669  ?   ?    39.122   11.278 0.000000 11.27846 
1 1 1  -17  -22   34 o   26.961   13.175 -11.5951   26.913   0.0000   0.0000 -11.5951   26.913  ?   ?    26.961   13.175 0.000000 13.17450 
1 1 1  -17  -21    1 o   99.596   7.0209  114.542   15.927   0.0000   0.0000  114.542   15.927  ?   ?    99.596   7.0209 0.000000 7.020907 
1 1 1  -17  -21    2 o  116.870   7.0288  157.542   18.745   0.0000   0.0000  157.542   18.745  ?   ?   116.870   7.0288 0.000000 7.028846 
1 1 1  -17  -21    3 o  123.330   7.0059  175.405   19.726   0.0000   0.0000  175.405   19.726  ?   ?   123.330   7.0059 0.000000 7.005884 
1 1 1  -17  -21    4 o   78.907   7.4353   72.246   13.291   0.0000   0.0000   72.246   13.291  ?   ?    78.907   7.4353 0.000000 7.435276 
1 1 1  -17  -21    5 o  247.826   11.019  711.252   62.445   0.0000   0.0000  711.252   62.445  ?   ?   247.826   11.019 0.000000 11.01898 
1 1 1  -17  -21    6 o   31.994   10.546   11.293   8.9691   0.0000   0.0000   11.293   8.9691  ?   ?    31.994   10.546 0.000000 10.54618 
1 1 1  -17  -21    7 o  345.438   9.7898  1379.47   77.447   0.0000   0.0000  1379.47   77.447  ?   ?   345.438   9.7898 0.000000 9.789792 
1 1 1  -17  -21    8 o  187.421   7.4734  405.237   32.045   0.0000   0.0000  405.237   32.045  ?   ?   187.421   7.4734 0.000000 7.473379 
1 1 1  -17  -21    9 o  105.414   7.2666  128.608   17.453   0.0000   0.0000  128.608   17.453  ?   ?   105.414   7.2666 0.000000 7.266618 
1 1 1  -17  -21   10 o  201.402   7.6706  468.504   35.351   0.0000   0.0000  468.504   35.351  ?   ?   201.402   7.6706 0.000000 7.670556 
1 1 1  -17  -21   11 o  256.871   8.4153  763.386   49.488   0.0000   0.0000  763.386   49.488  ?   ?   256.871   8.4153 0.000000 8.415295 
1 1 1  -17  -21   12 o  256.189   8.5597  760.231   50.201   0.0000   0.0000  760.231   50.201  ?   ?   256.189   8.5597 0.000000 8.559728 
1 1 1  -17  -21   13 o  132.367   12.061  206.529   36.196   0.0000   0.0000  206.529   36.196  ?   ?   132.367   12.061 0.000000 12.06074 
1 1 1  -17  -21   14 o   58.463   15.791   42.046   21.658   0.0000   0.0000   42.046   21.658  ?   ?    58.463   15.791 0.000000 15.79083 
1 1 1  -17  -21   15 o  145.589   7.3547  245.733   24.467   0.0000   0.0000  245.733   24.467  ?   ?   145.589   7.3547 0.000000 7.354725 
1 1 1  -17  -21   16 o   56.331   9.6740   37.965   12.043   0.0000   0.0000   37.965   12.043  ?   ?    56.331   9.6740 0.000000 9.673997 
1 1 1  -17  -21   17 f  197.706   7.9755  454.275   36.073   0.0000   0.0000  454.275   36.073  ?   ?   197.706   7.9755 0.000000 7.975522 
1 1 1  -17  -21   18 o  102.941   9.8549  125.070   22.973   0.0000   0.0000  125.070   22.973  ?   ?   102.941   9.8549 0.000000 9.854926 
1 1 1  -17  -21   20 o   48.732   12.246   29.400   13.663   0.0000   0.0000   29.400   13.663  ?   ?    48.732   12.246 0.000000 12.24633 
1 1 1  -17  -21   21 o  120.048   8.0350  169.307   21.985   0.0000   0.0000  169.307   21.985  ?   ?   120.048   8.0350 0.000000 8.035049 
1 1 1  -17  -21   22 o   23.973   10.497  -1.7232   10.998   0.0000   0.0000  -1.7232   10.998  ?   ?    23.973   10.497 0.000000 10.49718 
1 1 1  -17  -21   23 o   48.336   12.129   29.679   13.417   0.0000   0.0000   29.679   13.417  ?   ?    48.336   12.129 0.000000 12.12920 
1 1 1  -17  -21   24 o  110.895   8.1758  147.092   20.638   0.0000   0.0000  147.092   20.638  ?   ?   110.895   8.1758 0.000000 8.175793 
1 1 1  -17  -21   25 o   63.589   19.804   61.148   31.956   0.0000   0.0000   61.148   31.956  ?   ?    63.589   19.804 0.000000 19.80353 
1 1 1  -17  -21   26 o   30.396   12.151   7.9577   12.806   0.0000   0.0000   7.9577   12.806  ?   ?    30.396   12.151 0.000000 12.15104 
1 1 1  -17  -21   27 o  106.633   17.429  168.876   41.134   0.0000   0.0000  168.876   41.134  ?   ?   106.633   17.429 0.000000 17.42864 
1 1 1  -17  -21   28 o   20.410   9.2299  -3.1909   9.2363   0.0000   0.0000  -3.1909   9.2363  ?   ?    20.410   9.2299 0.000000 9.229905 
1 1 1  -17  -21   29 o   70.732   10.774   66.775   16.918   0.0000   0.0000   66.775   16.918  ?   ?    70.732   10.774 0.000000 10.77367 
1 1 1  -17  -21   30 o   23.782   10.165   2.6611   9.8255   0.0000   0.0000   2.6611   9.8255  ?   ?    23.782   10.165 0.000000 10.16474 
1 1 1  -17  -21   31 o   18.761   8.6936  -4.9346   8.8871   0.0000   0.0000  -4.9346   8.8871  ?   ?    18.761   8.6936 0.000000 8.693561 
1 1 1  -17  -21   32 o   42.948   11.752   27.513   11.905   0.0000   0.0000   27.513   11.905  ?   ?    42.948   11.752 0.000000 11.75229 
1 1 1  -17  -21   33 o   63.899   9.4643   56.325   13.445   0.0000   0.0000   56.325   13.445  ?   ?    63.899   9.4643 0.000000 9.464333 
1 1 1  -17  -21   34 o   37.004   11.172   21.273   10.271   0.0000   0.0000   21.273   10.271  ?   ?    37.004   11.172 0.000000 11.17237 
1 1 1  -17  -20    1 o  446.415   16.983  2315.68  173.480   0.0000   0.0000  2315.68  173.480  ?   ?   446.415   16.983 0.000000 16.98259 
1 1 1  -17  -20    2 o  486.490   12.303  2733.57  137.094   0.0000   0.0000  2733.57  137.094  ?   ?   486.490   12.303 0.000000 12.30256 
1 1 1  -17  -20    3 o  255.967   8.2183  754.334   48.162   0.0000   0.0000  754.334   48.162  ?   ?   255.967   8.2183 0.000000 8.218348 
1 1 1  -17  -20    4 o  212.604   7.6588  520.447   37.267   0.0000   0.0000  520.447   37.267  ?   ?   212.604   7.6588 0.000000 7.658810 
1 1 1  -17  -20    5 o  227.741   8.0438  597.556   41.930   0.0000   0.0000  597.556   41.930  ?   ?   227.741   8.0438 0.000000 8.043832 
1 1 1  -17  -20    6 o  222.219   10.502  571.390   53.349   0.0000   0.0000  571.390   53.349  ?   ?   222.219   10.502 0.000000 10.50219 
1 1 1  -17  -20    7 o  345.044   13.422  1384.46  105.969   0.0000   0.0000  1384.46  105.969  ?   ?   345.044   13.422 0.000000 13.42250 
1 1 1  -17  -20    8 o  341.568   9.5173  1347.84   74.450   0.0000   0.0000  1347.84   74.450  ?   ?   341.568   9.5173 0.000000 9.517319 
1 1 1  -17  -20    9 o   87.543   7.2309   88.831   14.382   0.0000   0.0000   88.831   14.382  ?   ?    87.543   7.2309 0.000000 7.230943 
1 1 1  -17  -20   10 f  235.871   7.9919  642.232   43.151   0.0000   0.0000  642.232   43.151  ?   ?   235.871   7.9919 0.000000 7.991873 
1 1 1  -17  -20   11 o  284.601   8.7481  936.715   57.007   0.0000   0.0000  936.715   57.007  ?   ?   284.601   8.7481 0.000000 8.748071 
1 1 1  -17  -20   12 o  218.636   7.7512  552.412   38.789   0.0000   0.0000  552.412   38.789  ?   ?   218.636   7.7512 0.000000 7.751246 
1 1 1  -17  -20   13 o   66.785   7.9796   52.257   11.976   0.0000   0.0000   52.257   11.976  ?   ?    66.785   7.9796 0.000000 7.979641 
1 1 1  -17  -20   14 o  182.325   12.076  390.418   50.191   0.0000   0.0000  390.418   50.191  ?   ?   182.325   12.076 0.000000 12.07633 
1 1 1  -17  -20   15 o  150.073   12.070  265.454   41.176   0.0000   0.0000  265.454   41.176  ?   ?   150.073   12.070 0.000000 12.07041 
1 1 1  -17  -20   16 o  164.897   7.4543  315.129   28.106   0.0000   0.0000  315.129   28.106  ?   ?   164.897   7.4543 0.000000 7.454327 
1 1 1  -17  -20   17 o  337.468   9.8154  1328.82   75.854   0.0000   0.0000  1328.82   75.854  ?   ?   337.468   9.8154 0.000000 9.815369 
1 1 1  -17  -20   19 o   85.626   11.357   87.796   21.744   0.0000   0.0000   87.796   21.744  ?   ?    85.626   11.357 0.000000 11.35695 
1 1 1  -17  -20   20 o  146.996   9.8685  254.593   33.062   0.0000   0.0000  254.593   33.062  ?   ?   146.996   9.8685 0.000000 9.868466 
1 1 1  -17  -20   21 f   79.309   8.7047   74.485   15.566   0.0000   0.0000   74.485   15.566  ?   ?    79.309   8.7047 0.000000 8.704675 
1 1 1  -17  -20   22 o  105.624   7.9830  131.337   19.187   0.0000   0.0000  131.337   19.187  ?   ?   105.624   7.9830 0.000000 7.982957 
1 1 1  -17  -20   23 o  200.673   8.3016  475.516   38.107   0.0000   0.0000  475.516   38.107  ?   ?   200.673   8.3016 0.000000 8.301559 
1 1 1  -17  -20   24 o  107.301   8.7236  137.890   21.273   0.0000   0.0000  137.890   21.273  ?   ?   107.301   8.7236 0.000000 8.723551 
1 1 1  -17  -20   25 o   63.044   11.334   50.286   15.779   0.0000   0.0000   50.286   15.779  ?   ?    63.044   11.334 0.000000 11.33424 
1 1 1  -17  -20   26 o   84.665   18.711  105.384   35.347   0.0000   0.0000  105.384   35.347  ?   ?    84.665   18.711 0.000000 18.71064 
1 1 1  -17  -20   27 o   37.975   12.942   18.584   13.495   0.0000   0.0000   18.584   13.495  ?   ?    37.975   12.942 0.000000 12.94151 
1 1 1  -17  -20   28 o   28.282   10.912   8.0598   10.018   0.0000   0.0000   8.0598   10.018  ?   ?    28.282   10.912 0.000000 10.91239 
1 1 1  -17  -20   29 o  111.492   8.2252  154.531   20.875   0.0000   0.0000  154.531   20.875  ?   ?   111.492   8.2252 0.000000 8.225237 
1 1 1  -17  -20   30 o   42.991   12.507   26.694   13.064   0.0000   0.0000   26.694   13.064  ?   ?    42.991   12.507 0.000000 12.50662 
1 1 1  -17  -20   31 o   44.544   10.924   27.746   11.068   0.0000   0.0000   27.746   11.068  ?   ?    44.544   10.924 0.000000 10.92358 
1 1 1  -17  -20   32 o   49.177   11.082   34.320   12.194   0.0000   0.0000   34.320   12.194  ?   ?    49.177   11.082 0.000000 11.08233 
1 1 1  -17  -20   33 o   51.287   11.087   38.246   12.655   0.0000   0.0000   38.246   12.655  ?   ?    51.287   11.087 0.000000 11.08736 
1 1 1  -17  -20   34 o   25.825   10.333   7.7852   9.2703   0.0000   0.0000   7.7852   9.2703  ?   ?    25.825   10.333 0.000000 10.33338 
1 1 1  -17  -20   35 f   14.638   7.0385  -8.0182   6.9185   0.0000   0.0000  -8.0182   6.9185  ?   ?    14.638   7.0385 0.000000 7.038511 
1 1 1  -17  -19    1 o  236.887   11.962  648.148   64.749   0.0000   0.0000  648.148   64.749  ?   ?   236.887   11.962 0.000000 11.96191 
1 1 1  -17  -19    2 o  285.866   13.040  944.908   85.233   0.0000   0.0000  944.908   85.233  ?   ?   285.866   13.040 0.000000 13.04043 
1 1 1  -17  -19    3 o  378.968   10.303  1654.96   89.423   0.0000   0.0000  1654.96   89.423  ?   ?   378.968   10.303 0.000000 10.30268 
1 1 1  -17  -19    4 o  168.971   7.2147  328.669   27.882   0.0000   0.0000  328.669   27.882  ?   ?   168.971   7.2147 0.000000 7.214693 
1 1 1  -17  -19    5 o   99.186   7.1196  113.644   16.081   0.0000   0.0000  113.644   16.081  ?   ?    99.186   7.1196 0.000000 7.119580 
1 1 1  -17  -19    6 o  189.179   7.4665  412.184   32.317   0.0000   0.0000  412.184   32.317  ?   ?   189.179   7.4665 0.000000 7.466498 
1 1 1  -17  -19    7 o  270.910   11.593  850.006   71.829   0.0000   0.0000  850.006   71.829  ?   ?   270.910   11.593 0.000000 11.59259 
1 1 1  -17  -19    8 o  198.648   10.028  456.665   45.517   0.0000   0.0000  456.665   45.517  ?   ?   198.648   10.028 0.000000 10.02758 
1 1 1  -17  -19    9 f  266.320   8.3375  818.123   50.840   0.0000   0.0000  818.123   50.840  ?   ?   266.320   8.3375 0.000000 8.337528 
1 1 1  -17  -19   10 o  239.947   8.1746  664.419   44.900   0.0000   0.0000  664.419   44.900  ?   ?   239.947   8.1746 0.000000 8.174640 
1 1 1  -17  -19   11 o  170.893   7.3160  337.024   28.595   0.0000   0.0000  337.024   28.595  ?   ?   170.893   7.3160 0.000000 7.316046 
1 1 1  -17  -19   12 o   71.959   8.1334   60.508   13.182   0.0000   0.0000   60.508   13.182  ?   ?    71.959   8.1334 0.000000 8.133386 
1 1 1  -17  -19   13 o  101.068   7.2175  118.378   16.612   0.0000   0.0000  118.378   16.612  ?   ?   101.068   7.2175 0.000000 7.217542 
1 1 1  -17  -19   14 o  247.042   8.3748  706.627   47.360   0.0000   0.0000  706.627   47.360  ?   ?   247.042   8.3748 0.000000 8.374791 
1 1 1  -17  -19   15 o   75.651   14.593   69.656   24.391   0.0000   0.0000   69.656   24.391  ?   ?    75.651   14.593 0.000000 14.59296 
1 1 1  -17  -19   16 o  161.980   12.081  309.006   44.537   0.0000   0.0000  309.006   44.537  ?   ?   161.980   12.081 0.000000 12.08092 
1 1 1  -17  -19   17 o  124.280   12.497  183.225   35.121   0.0000   0.0000  183.225   35.121  ?   ?   124.280   12.497 0.000000 12.49691 
1 1 1  -17  -19   18 o  117.334   7.5869  160.079   20.298   0.0000   0.0000  160.079   20.298  ?   ?   117.334   7.5869 0.000000 7.586865 
1 1 1  -17  -19   19 f  154.181   7.7643  276.448   27.355   0.0000   0.0000  276.448   27.355  ?   ?   154.181   7.7643 0.000000 7.764258 
1 1 1  -17  -19   20 o  173.636   10.028  354.431   39.746   0.0000   0.0000  354.431   39.746  ?   ?   173.636   10.028 0.000000 10.02785 
1 1 1  -17  -19   21 o  214.660   10.633  544.696   52.161   0.0000   0.0000  544.696   52.161  ?   ?   214.660   10.633 0.000000 10.63275 
1 1 1  -17  -19   22 o   89.641   8.7249   95.048   17.703   0.0000   0.0000   95.048   17.703  ?   ?    89.641   8.7249 0.000000 8.724891 
1 1 1  -17  -19   23 o   72.405   9.8704   63.245   15.957   0.0000   0.0000   63.245   15.957  ?   ?    72.405   9.8704 0.000000 9.870413 
1 1 1  -17  -19   24 o  169.847   8.1353  341.271   31.584   0.0000   0.0000  341.271   31.584  ?   ?   169.847   8.1353 0.000000 8.135296 
1 1 1  -17  -19   25 o   67.466   10.488   56.390   15.694   0.0000   0.0000   56.390   15.694  ?   ?    67.466   10.488 0.000000 10.48767 
1 1 1  -17  -19   26 o   59.344   11.215   44.815   14.698   0.0000   0.0000   44.815   14.698  ?   ?    59.344   11.215 0.000000 11.21471 
1 1 1  -17  -19   27 o  104.939   16.079  153.049   37.451   0.0000   0.0000  153.049   37.451  ?   ?   104.939   16.079 0.000000 16.07928 
1 1 1  -17  -19   28 o   85.873   8.7403   91.153   16.967   0.0000   0.0000   91.153   16.967  ?   ?    85.873   8.7403 0.000000 8.740341 
1 1 1  -17  -19   29 o   82.963   8.5260   85.766   15.985   0.0000   0.0000   85.766   15.985  ?   ?    82.963   8.5260 0.000000 8.526022 
1 1 1  -17  -19   30 o   29.542   10.975   10.301   9.9086   0.0000   0.0000   10.301   9.9086  ?   ?    29.542   10.975 0.000000 10.97501 
1 1 1  -17  -19   31 o   31.765   11.641   13.010   11.084   0.0000   0.0000   13.010   11.084  ?   ?    31.765   11.641 0.000000 11.64146 
1 1 1  -17  -19   32 o   32.168   11.241   14.016   10.205   0.0000   0.0000   14.016   10.205  ?   ?    32.168   11.241 0.000000 11.24088 
1 1 1  -17  -19   33 o   38.786   11.441   22.161   10.868   0.0000   0.0000   22.161   10.868  ?   ?    38.786   11.441 0.000000 11.44146 
1 1 1  -17  -19   34 o   18.487   8.5369  -3.7524   8.4614   0.0000   0.0000  -3.7524   8.4614  ?   ?    18.487   8.5369 0.000000 8.536882 
1 1 1  -17  -19   35 o   30.467   10.569   13.431   9.0129   0.0000   0.0000   13.431   9.0129  ?   ?    30.467   10.569 0.000000 10.56910 
1 1 1  -17  -18    1 o  480.507   17.816  2675.57  195.912   0.0000   0.0000  2675.57  195.912  ?   ?   480.507   17.816 0.000000 17.81621 
1 1 1  -17  -18    2 o  527.342   19.153  3230.86  231.154   0.0000   0.0000  3230.86  231.154  ?   ?   527.342   19.153 0.000000 19.15274 
1 1 1  -17  -18    3 o   50.007   14.949   29.214   18.456   0.0000   0.0000   29.214   18.456  ?   ?    50.007   14.949 0.000000 14.94947 
1 1 1  -17  -18    4 o  288.487   8.8822  957.951   58.671   0.0000   0.0000  957.951   58.671  ?   ?   288.487   8.8822 0.000000 8.882154 
1 1 1  -17  -18    5 o  445.559   11.830  2291.78  120.730   0.0000   0.0000  2291.78  120.730  ?   ?   445.559   11.830 0.000000 11.83027 
1 1 1  -17  -18    6 o  115.617   6.9944  154.160   18.452   0.0000   0.0000  154.160   18.452  ?   ?   115.617   6.9944 0.000000 6.994431 
1 1 1  -17  -18    7 o  182.949   7.3565  385.443   30.790   0.0000   0.0000  385.443   30.790  ?   ?   182.949   7.3565 0.000000 7.356490 
1 1 1  -17  -18    8 o  164.359   9.4823  312.416   35.576   0.0000   0.0000  312.416   35.576  ?   ?   164.359   9.4823 0.000000 9.482328 
1 1 1  -17  -18    9 o  298.970   12.253  1036.98   83.801   0.0000   0.0000  1036.98   83.801  ?   ?   298.970   12.253 0.000000 12.25305 
1 1 1  -17  -18   10 o  404.243   10.656  1890.63   98.666   0.0000   0.0000  1890.63   98.666  ?   ?   404.243   10.656 0.000000 10.65626 
1 1 1  -17  -18   11 o  150.319   7.0866  260.661   24.351   0.0000   0.0000  260.661   24.351  ?   ?   150.319   7.0866 0.000000 7.086581 
1 1 1  -17  -18   12 o  125.769   6.9346  182.673   19.916   0.0000   0.0000  182.673   19.916  ?   ?   125.769   6.9346 0.000000 6.934571 
1 1 1  -17  -18   13 o  171.904   7.2934  341.228   28.676   0.0000   0.0000  341.228   28.676  ?   ?   171.904   7.2934 0.000000 7.293357 
1 1 1  -17  -18   14 o  191.027   7.6636  421.820   33.492   0.0000   0.0000  421.820   33.492  ?   ?   191.027   7.6636 0.000000 7.663609 
1 1 1  -17  -18   15 o   64.879   8.5394   49.515   12.393   0.0000   0.0000   49.515   12.393  ?   ?    64.879   8.5394 0.000000 8.539375 
1 1 1  -17  -18   16 o  136.385   12.120  219.215   37.498   0.0000   0.0000  219.215   37.498  ?   ?   136.385   12.120 0.000000 12.11952 
1 1 1  -17  -18   18 o  113.793   7.3291  150.349   19.017   0.0000   0.0000  150.349   19.017  ?   ?   113.793   7.3291 0.000000 7.329052 
1 1 1  -17  -18   19 o   44.225   12.383   23.720   13.050   0.0000   0.0000   23.720   13.050  ?   ?    44.225   12.383 0.000000 12.38309 
1 1 1  -17  -18   20 o  207.511   8.1150  501.043   38.529   0.0000   0.0000  501.043   38.529  ?   ?   207.511   8.1150 0.000000 8.114956 
1 1 1  -17  -18   21 o   67.643   13.025   56.133   19.465   0.0000   0.0000   56.133   19.465  ?   ?    67.643   13.025 0.000000 13.02514 
1 1 1  -17  -18   22 o   79.420   9.4351   75.017   16.843   0.0000   0.0000   75.017   16.843  ?   ?    79.420   9.4351 0.000000 9.435143 
1 1 1  -17  -18   23 o  190.043   8.1611  423.764   35.472   0.0000   0.0000  423.764   35.472  ?   ?   190.043   8.1611 0.000000 8.161112 
1 1 1  -17  -18   24 o  118.874   7.9294  166.762   21.485   0.0000   0.0000  166.762   21.485  ?   ?   118.874   7.9294 0.000000 7.929379 
1 1 1  -17  -18   25 o   34.647   12.555   13.060   12.839   0.0000   0.0000   13.060   12.839  ?   ?    34.647   12.555 0.000000 12.55501 
1 1 1  -17  -18   26 o   44.798   12.431   25.944   13.216   0.0000   0.0000   25.944   13.216  ?   ?    44.798   12.431 0.000000 12.43140 
1 1 1  -17  -18   27 o   74.211   9.5545   68.107   15.878   0.0000   0.0000   68.107   15.878  ?   ?    74.211   9.5545 0.000000 9.554451 
1 1 1  -17  -18   28 o   53.112   17.883   42.259   25.764   0.0000   0.0000   42.259   25.764  ?   ?    53.112   17.883 0.000000 17.88339 
1 1 1  -17  -18   29 o   87.064   8.5310   93.816   16.809   0.0000   0.0000   93.816   16.809  ?   ?    87.064   8.5310 0.000000 8.531011 
1 1 1  -17  -18   30 o   30.683   10.491   11.834   8.8701   0.0000   0.0000   11.834   8.8701  ?   ?    30.683   10.491 0.000000 10.49142 
1 1 1  -17  -18   31 o   67.644   10.637   61.096   15.951   0.0000   0.0000   61.096   15.951  ?   ?    67.644   10.637 0.000000 10.63685 
1 1 1  -17  -18   32 o   25.580   10.592   5.0677   10.146   0.0000   0.0000   5.0677   10.146  ?   ?    25.580   10.592 0.000000 10.59197 
1 1 1  -17  -18   33 o   50.743   10.888   36.105   12.286   0.0000   0.0000   36.105   12.286  ?   ?    50.743   10.888 0.000000 10.88776 
1 1 1  -17  -18   34 o   36.517   11.342   19.808   10.490   0.0000   0.0000   19.808   10.490  ?   ?    36.517   11.342 0.000000 11.34224 
1 1 1  -17  -18   35 o   22.471   8.7501   5.4157   6.4856   0.0000   0.0000   5.4157   6.4856  ?   ?    22.471   8.7501 0.000000 8.750059 
1 1 1  -17  -17    1 o  307.224   9.2363  1085.20   64.977  1014.98   89.918  1161.94   94.000  296.618   13.257  317.453   12.944 -20.83408 18.52808 
1 1 1  -17  -17    2 o  209.496   11.567  506.487   55.336   0.0000   0.0000  506.487   55.336  ?   ?   209.496   11.567 0.000000 11.56696 
1 1 1  -17  -17    3 o  185.142   11.349  395.971   47.935   0.0000   0.0000  395.971   47.935  ?   ?   185.142   11.349 0.000000 11.34856 
1 1 1  -17  -17    4 o  676.630   23.622  5358.56  365.845   0.0000   0.0000  5358.56  365.845  ?   ?   676.630   23.622 0.000000 23.62184 
1 1 1  -17  -17    5 o  100.707   7.1283  117.065   16.350   0.0000   0.0000  117.065   16.350  ?   ?   100.707   7.1283 0.000000 7.128335 
1 1 1  -17  -17    6 o  273.235   8.5607  859.409   53.556   0.0000   0.0000  859.409   53.556  ?   ?   273.235   8.5607 0.000000 8.560723 
1 1 1  -17  -17    7 o  340.887   9.6624  1339.32   75.432   0.0000   0.0000  1339.32   75.432  ?   ?   340.887   9.6624 0.000000 9.662405 
1 1 1  -17  -17    8 o   84.086   7.2751   81.888   13.886   0.0000   0.0000   81.888   13.886  ?   ?    84.086   7.2751 0.000000 7.275144 
1 1 1  -17  -17    9 o  224.500   10.566  583.029   54.228   0.0000   0.0000  583.029   54.228  ?   ?   224.500   10.566 0.000000 10.56644 
1 1 1  -17  -17   10 o  175.424   9.5632  356.027   38.313   0.0000   0.0000  356.027   38.313  ?   ?   175.424   9.5632 0.000000 9.563169 
1 1 1  -17  -17   11 o  180.312   7.2297  374.754   29.824   0.0000   0.0000  374.754   29.824  ?   ?   180.312   7.2297 0.000000 7.229713 
1 1 1  -17  -17   12 o  284.820   8.7308  936.714   56.939   0.0000   0.0000  936.714   56.939  ?   ?   284.820   8.7308 0.000000 8.730816 
1 1 1  -17  -17   13 o  243.374   10.870  687.946   60.491   0.0000   0.0000  687.946   60.491  ?   ?   243.374   10.870 0.000000 10.86973 
1 1 1  -17  -17   14 o  190.936   7.5027  421.031   32.776   0.0000   0.0000  421.031   32.776  ?   ?   190.936   7.5027 0.000000 7.502722 
1 1 1  -17  -17   15 o   56.333   15.497   38.598   20.637   0.0000   0.0000   38.598   20.637  ?   ?    56.333   15.497 0.000000 15.49684 
1 1 1  -17  -17   16 o  129.115   9.1527  194.113   26.916   0.0000   0.0000  194.113   26.916  ?   ?   129.115   9.1527 0.000000 9.152716 
1 1 1  -17  -17   17 o   75.648   14.681   69.722   24.542   0.0000   0.0000   69.722   24.542  ?   ?    75.648   14.681 0.000000 14.68131 
1 1 1  -17  -17   18 o   41.161   15.261   16.083   19.139   0.0000   0.0000   16.083   19.139  ?   ?    41.161   15.261 0.000000 15.26053 
1 1 1  -17  -17   19 o   75.504   8.1288   66.812   13.849   0.0000   0.0000   66.812   13.849  ?   ?    75.504   8.1288 0.000000 8.128793 
1 1 1  -17  -17   20 o   37.865   12.510   16.264   12.618   0.0000   0.0000   16.264   12.618  ?   ?    37.865   12.510 0.000000 12.50974 
1 1 1  -17  -17   21 f   62.123   9.7582   46.142   13.439   0.0000   0.0000   46.142   13.439  ?   ?    62.123   9.7582 0.000000 9.758170 
1 1 1  -17  -17   22 o   37.312   13.238   14.796   14.193   0.0000   0.0000   14.796   14.193  ?   ?    37.312   13.238 0.000000 13.23832 
1 1 1  -17  -17   23 o  119.596   7.6528  167.431   20.872   0.0000   0.0000  167.431   20.872  ?   ?   119.596   7.6528 0.000000 7.652849 
1 1 1  -17  -17   24 o   56.464   10.957   39.283   13.671   0.0000   0.0000   39.283   13.671  ?   ?    56.464   10.957 0.000000 10.95671 
1 1 1  -17  -17   25 o   52.313   11.986   34.578   14.066   0.0000   0.0000   34.578   14.066  ?   ?    52.313   11.986 0.000000 11.98634 
1 1 1  -17  -17   26 o   54.832   11.633   38.167   14.170   0.0000   0.0000   38.167   14.170  ?   ?    54.832   11.633 0.000000 11.63330 
1 1 1  -17  -17   27 o   98.538   8.3513  117.084   18.687   0.0000   0.0000  117.084   18.687  ?   ?    98.538   8.3513 0.000000 8.351271 
1 1 1  -17  -17   28 f   27.011   11.227   3.9628   11.460   0.0000   0.0000   3.9628   11.460  ?   ?    27.011   11.227 0.000000 11.22697 
1 1 1  -17  -17   29 o   0.0000   0.0000 -55.4532   13.776   0.0000   0.0000 -55.4532   13.776  ?   ?    0.0000   0.0000 0.000000 0.000000 
1 1 1  -17  -17   30 o  144.117   7.8141  254.186   25.720   0.0000   0.0000  254.186   25.720  ?   ?   144.117   7.8141 0.000000 7.814089 
1 1 1  -17  -17   31 o   61.657   9.2046   48.829   12.613   0.0000   0.0000   48.829   12.613  ?   ?    61.657   9.2046 0.000000 9.204649 
1 1 1  -17  -17   32 o   59.625   11.179   48.545   14.719   0.0000   0.0000   48.545   14.719  ?   ?    59.625   11.179 0.000000 11.17921 
1 1 1  -17  -17   33 o   35.139   11.915   17.445   11.437   0.0000   0.0000   17.445   11.437  ?   ?    35.139   11.915 0.000000 11.91493 
1 1 1  -17  -17   34 o   17.151   7.9804  -4.8151   7.6096   0.0000   0.0000  -4.8151   7.6096  ?   ?    17.151   7.9804 0.000000 7.980388 
1 1 1  -17  -17   35 o   30.215   14.278  -1.1139   26.022   0.0000   0.0000  -1.1139   26.022  ?   ?    30.215   14.278 0.000000 14.27826 
1 1 1  -17  -16    1 o  275.055   8.7360  869.465   55.015  818.259   75.821  926.399   79.949  266.454   12.447  283.565   12.328 -17.11060 17.51900 
1 1 1  -17  -16    2 o  121.969   7.5096  171.393   20.896  159.325   27.213  188.729   32.617  117.310   10.221  127.631   11.263 -10.32104 15.20963 
1 1 1  -17  -16    3 o  329.110   13.967  1250.32  105.140   0.0000   0.0000  1250.32  105.140  ?   ?   329.110   13.967 0.000000 13.96734 
1 1 1  -17  -16    4 o  378.409   15.122  1655.54  130.917   0.0000   0.0000  1655.54  130.917  ?   ?   378.409   15.122 0.000000 15.12198 
1 1 1  -17  -16    5 o  175.503   7.6064  354.429   30.530  348.794   41.483  361.089   45.096  173.797   10.460  176.752   11.187 -2.955292 15.31541 
1 1 1  -17  -16    6 o  313.377   9.3158  1130.53   66.850   0.0000   0.0000  1130.53   66.850  ?   ?   313.377   9.3158 0.000000 9.315778 
1 1 1  -17  -16    7 o  417.616   11.041  2011.44  105.611   0.0000   0.0000  2011.44  105.611  ?   ?   417.616   11.041 0.000000 11.04111 
1 1 1  -17  -16    8 o  182.267   7.3539  382.452   30.664   0.0000   0.0000  382.452   30.664  ?   ?   182.267   7.3539 0.000000 7.353918 
1 1 1  -17  -16    9 o   68.216   9.4176   54.606   14.335   0.0000   0.0000   54.606   14.335  ?   ?    68.216   9.4176 0.000000 9.417553 
1 1 1  -17  -16   10 o  189.555   9.8999  415.534   42.870   0.0000   0.0000  415.534   42.870  ?   ?   189.555   9.8999 0.000000 9.899944 
1 1 1  -17  -16   11 o  287.691   11.984  959.886   78.865   0.0000   0.0000  959.886   78.865  ?   ?   287.691   11.984 0.000000 11.98429 
1 1 1  -17  -16   12 o  345.668   9.7532  1380.80   77.210   0.0000   0.0000  1380.80   77.210  ?   ?   345.668   9.7532 0.000000 9.753195 
1 1 1  -17  -16   13 o  109.660   7.0101  138.986   17.530   0.0000   0.0000  138.986   17.530  ?   ?   109.660   7.0101 0.000000 7.010126 
1 1 1  -17  -16   14 o  204.046   7.7336  480.725   36.110   0.0000   0.0000  480.725   36.110  ?   ?   204.046   7.7336 0.000000 7.733596 
1 1 1  -17  -16   15 o  220.801   10.462  566.791   52.807   0.0000   0.0000  566.791   52.807  ?   ?   220.801   10.462 0.000000 10.46232 
1 1 1  -17  -16   16 f  239.566   8.1590  663.924   44.743   0.0000   0.0000  663.924   44.743  ?   ?   239.566   8.1590 0.000000 8.159037 
1 1 1  -17  -16   17 o  178.669   7.5246  369.300   30.751   0.0000   0.0000  369.300   30.751  ?   ?   178.669   7.5246 0.000000 7.524602 
1 1 1  -17  -16   18 o   45.970   15.645   23.462   19.721   0.0000   0.0000   23.462   19.721  ?   ?    45.970   15.645 0.000000 15.64502 
1 1 1  -17  -16   19 o  109.888   12.960  143.871   32.021   0.0000   0.0000  143.871   32.021  ?   ?   109.888   12.960 0.000000 12.96030 
1 1 1  -17  -16   20 o  170.965   7.5945  339.087   29.691   0.0000   0.0000  339.087   29.691  ?   ?   170.965   7.5945 0.000000 7.594522 
1 1 1  -17  -16   21 o  183.781   7.6789  392.313   32.281   0.0000   0.0000  392.313   32.281  ?   ?   183.781   7.6789 0.000000 7.678918 
1 1 1  -17  -16   22 o   25.208   10.697   0.6342   10.743   0.0000   0.0000   0.6342   10.743  ?   ?    25.208   10.697 0.000000 10.69652 
1 1 1  -17  -16   23 o   72.528   11.342   63.700   18.241   0.0000   0.0000   63.700   18.241  ?   ?    72.528   11.342 0.000000 11.34200 
1 1 1  -17  -16   24 o   47.258   11.453   27.711   12.276   0.0000   0.0000   27.711   12.276  ?   ?    47.258   11.453 0.000000 11.45268 
1 1 1  -17  -16   25 o   53.755   11.555   36.104   13.815   0.0000   0.0000   36.104   13.815  ?   ?    53.755   11.555 0.000000 11.55504 
1 1 1  -17  -16   26 o   48.618   11.288   29.851   12.339   0.0000   0.0000   29.851   12.339  ?   ?    48.618   11.288 0.000000 11.28801 
1 1 1  -17  -16   27 o   47.763   12.155   29.491   13.339   0.0000   0.0000   29.491   13.339  ?   ?    47.763   12.155 0.000000 12.15451 
1 1 1  -17  -16   28 o   75.629   9.3587   70.489   15.880   0.0000   0.0000   70.489   15.880  ?   ?    75.629   9.3587 0.000000 9.358709 
1 1 1  -17  -16   29 o  105.131   8.1479  134.368   19.484   0.0000   0.0000  134.368   19.484  ?   ?   105.131   8.1479 0.000000 8.147940 
1 1 1  -17  -16   30 o   56.124   18.193   50.338   26.744   0.0000   0.0000   50.338   26.744  ?   ?    56.124   18.193 0.000000 18.19309 
1 1 1  -17  -16   31 o  115.372   7.8607  164.046   20.666   0.0000   0.0000  164.046   20.666  ?   ?   115.372   7.8607 0.000000 7.860670 
1 1 1  -17  -16   32 o   46.469   10.765   29.308   11.242   0.0000   0.0000   29.308   11.242  ?   ?    46.469   10.765 0.000000 10.76466 
1 1 1  -17  -16   33 o   25.719   10.543   5.4784   9.9214   0.0000   0.0000   5.4784   9.9214  ?   ?    25.719   10.543 0.000000 10.54332 
1 1 1  -17  -16   34 o   40.936   12.106   24.881   12.155   0.0000   0.0000   24.881   12.155  ?   ?    40.936   12.106 0.000000 12.10623 
1 1 1  -17  -16   35 o   35.409   11.982   18.796   11.565   0.0000   0.0000   18.796   11.565  ?   ?    35.409   11.982 0.000000 11.98169 
1 1 1  -17  -16   36 o   36.785   10.772   19.760   9.6632   0.0000   0.0000   19.760   9.6632  ?   ?    36.785   10.772 0.000000 10.77173 
1 1 1  -17  -15    1 o  548.600   13.667  3461.60  171.876  3410.57  241.615  3513.87  244.550  543.248   19.432  551.437   19.375 -8.188782 27.44118 
1 1 1  -17  -15    2 f  168.210   7.5402  325.350   29.002  294.394   38.836  364.379   43.608  159.721   10.668  177.762   10.751 -18.04086 15.14565 
1 1 1  -17  -15    3 f  337.739   9.7901  1311.50   75.720  1400.62  105.531  1216.93  108.707  348.602   13.229  324.697   14.642 23.90512 19.73337 
1 1 1  -17  -15    4 o  215.834   11.854  537.569   58.428   0.0000   0.0000  537.569   58.428  ?   ?   215.834   11.854 0.000000 11.85417 
1 1 1  -17  -15    5 o  183.207   11.488  387.792   48.006   0.0000   0.0000  387.792   48.006  ?   ?   183.207   11.488 0.000000 11.48817 
1 1 1  -17  -15    6 o  457.063   11.924  2408.17  124.837  2338.49  174.434  2481.33  178.736  449.092   16.974  462.653   16.881 -13.56024 23.93869 
1 1 1  -17  -15    7 o  150.484   11.190  262.293   38.326   0.0000   0.0000  262.293   38.326  ?   ?   150.484   11.190 0.000000 11.18969 
1 1 1  -17  -15    8 o  200.314   7.5651  461.791   34.677   0.0000   0.0000  461.791   34.677  ?   ?   200.314   7.5651 0.000000 7.565080 
1 1 1  -17  -15    9 o  121.054   7.0706  168.972   19.536   0.0000   0.0000  168.972   19.536  ?   ?   121.054   7.0706 0.000000 7.070613 
1 1 1  -17  -15   10 o  170.034   9.5982  334.212   37.261   0.0000   0.0000  334.212   37.261  ?   ?   170.034   9.5982 0.000000 9.598175 
1 1 1  -17  -15   11 o  313.822   12.645  1142.39   90.785   0.0000   0.0000  1142.39   90.785  ?   ?   313.822   12.645 0.000000 12.64513 
1 1 1  -17  -15   12 o  187.325   9.8207  406.091   42.026   0.0000   0.0000  406.091   42.026  ?   ?   187.325   9.8207 0.000000 9.820702 
1 1 1  -17  -15   13 o  213.009   7.7504  523.244   37.783   0.0000   0.0000  523.244   37.783  ?   ?   213.009   7.7504 0.000000 7.750355 
1 1 1  -17  -15   15 f  155.086   7.1411  277.693   25.320   0.0000   0.0000  277.693   25.320  ?   ?   155.086   7.1411 0.000000 7.141119 
1 1 1  -17  -15   16 o   70.718   8.1860   58.510   13.026   0.0000   0.0000   58.510   13.026  ?   ?    70.718   8.1860 0.000000 8.186040 
1 1 1  -17  -15   17 o  283.299   8.8537  929.792   57.430   0.0000   0.0000  929.792   57.430  ?   ?   283.299   8.8537 0.000000 8.853749 
1 1 1  -17  -15   18 o  191.556   7.5444  424.472   33.065   0.0000   0.0000  424.472   33.065  ?   ?   191.556   7.5444 0.000000 7.544364 
1 1 1  -17  -15   19 o   67.684   15.382   56.365   23.323   0.0000   0.0000   56.365   23.323  ?   ?    67.684   15.382 0.000000 15.38179 
1 1 1  -17  -15   20 o   61.425   15.997   46.703   22.745   0.0000   0.0000   46.703   22.745  ?   ?    61.425   15.997 0.000000 15.99696 
1 1 1  -17  -15   21 o   50.944   8.9550   31.038   10.077   0.0000   0.0000   31.038   10.077  ?   ?    50.944   8.9550 0.000000 8.955019 
1 1 1  -17  -15   22 o  272.785   9.0268  868.213   56.371   0.0000   0.0000  868.213   56.371  ?   ?   272.785   9.0268 0.000000 9.026814 
1 1 1  -17  -15   23 o  152.241   9.6013  272.737   33.338   0.0000   0.0000  272.737   33.338  ?   ?   152.241   9.6013 0.000000 9.601309 
1 1 1  -17  -15   24 o  160.368   9.6869  304.105   35.446   0.0000   0.0000  304.105   35.446  ?   ?   160.368   9.6869 0.000000 9.686913 
1 1 1  -17  -15   25 o  184.757   7.7838  400.742   32.894   0.0000   0.0000  400.742   32.894  ?   ?   184.757   7.7838 0.000000 7.783846 
1 1 1  -17  -15   26 o   43.954   11.353   24.317   11.519   0.0000   0.0000   24.317   11.519  ?   ?    43.954   11.353 0.000000 11.35262 
1 1 1  -17  -15   27 o   76.251   9.2151   70.625   15.782   0.0000   0.0000   70.625   15.782  ?   ?    76.251   9.2151 0.000000 9.215141 
1 1 1  -17  -15   28 o   17.943   8.6134 -13.6217   10.263   0.0000   0.0000 -13.6217   10.263  ?   ?    17.943   8.6134 0.000000 8.613406 
1 1 1  -17  -15   29 o   22.085   10.002  -4.3805   10.896   0.0000   0.0000  -4.3805   10.896  ?   ?    22.085   10.002 0.000000 10.00243 
1 1 1  -17  -15   30 o   78.678   17.729   93.403   31.209   0.0000   0.0000   93.403   31.209  ?   ?    78.678   17.729 0.000000 17.72925 
1 1 1  -17  -15   31 o   75.181   18.088   89.722   30.793   0.0000   0.0000   89.722   30.793  ?   ?    75.181   18.088 0.000000 18.08760 
1 1 1  -17  -15   32 o   42.387   10.946   24.418   10.709   0.0000   0.0000   24.418   10.709  ?   ?    42.387   10.946 0.000000 10.94563 
1 1 1  -17  -15   33 o   25.875   10.433   5.9273   9.5266   0.0000   0.0000   5.9273   9.5266  ?   ?    25.875   10.433 0.000000 10.43295 
1 1 1  -17  -15   35 f   43.038   12.011   27.704   12.299   0.0000   0.0000   27.704   12.299  ?   ?    43.038   12.011 0.000000 12.01119 
1 1 1  -17  -15   36 o   25.542   10.132   7.0425   8.8360   0.0000   0.0000   7.0425   8.8360  ?   ?    25.542   10.132 0.000000 10.13169 
1 1 1  -17  -14    1 o   56.279   9.0259   37.265   11.251   35.893   14.158   39.617   18.535   54.867   11.619   57.561   14.148 -2.694157 18.30780 
1 1 1  -17  -14    2 o  295.744   13.118  1007.60   88.717   0.0000   0.0000  1007.60   88.717  ?   ?   295.744   13.118 0.000000 13.11822 
1 1 1  -17  -14    3 f  326.837   9.5384  1227.72   71.390  1129.68   99.108  1333.46  102.923  313.026   13.845  340.222   13.221 -27.19534 19.14419 
1 1 1  -17  -14    4 o  530.011   13.365  3235.36  162.256  3272.86  227.633  3196.64  231.340  531.860   18.699  525.481   19.237 6.379944 26.82711 
1 1 1  -17  -14    5 o  200.378   11.674  463.478   53.392   0.0000   0.0000  463.478   53.392  ?   ?   200.378   11.674 0.000000 11.67377 
1 1 1  -17  -14    6 o  182.521   11.556  384.966   48.104   0.0000   0.0000  384.966   48.104  ?   ?   182.521   11.556 0.000000 11.55585 
1 1 1  -17  -14    7 o  103.510   7.4757  123.696   17.620  149.906   24.036   93.248   25.905  113.808   9.2935   88.990   13.089 24.81750 16.05290 
1 1 1  -17  -14    8 o  236.475   8.0600  643.440   43.630   0.0000   0.0000  643.440   43.630  ?   ?   236.475   8.0600 0.000000 8.060043 
1 1 1  -17  -14    9 o  480.988   12.172  2672.02  134.110   0.0000   0.0000  2672.02  134.110  ?   ?   480.988   12.172 0.000000 12.17238 
1 1 1  -17  -14   10 o   79.601   7.2747   73.435   13.128   0.0000   0.0000   73.435   13.128  ?   ?    79.601   7.2747 0.000000 7.274679 
1 1 1  -17  -14   11 o  224.939   10.610  585.157   54.557   0.0000   0.0000  585.157   54.557  ?   ?   224.939   10.610 0.000000 10.60994 
1 1 1  -17  -14   12 o  124.275   8.9947  178.895   25.452   0.0000   0.0000  178.895   25.452  ?   ?   124.275   8.9947 0.000000 8.994658 
1 1 1  -17  -14   14 o  273.115   8.4548  860.921   52.872   0.0000   0.0000  860.921   52.872  ?   ?   273.115   8.4548 0.000000 8.454831 
1 1 1  -17  -14   15 o  267.287   8.4919  825.297   51.967   0.0000   0.0000  825.297   51.967  ?   ?   267.287   8.4919 0.000000 8.491883 
1 1 1  -17  -14   16 o  183.779   11.902  394.526   49.873   0.0000   0.0000  394.526   49.873  ?   ?   183.779   11.902 0.000000 11.90174 
1 1 1  -17  -14   17 o  264.996   8.7303  812.943   52.963   0.0000   0.0000  812.943   52.963  ?   ?   264.996   8.7303 0.000000 8.730339 
1 1 1  -17  -14   18 o  331.884   9.6528  1278.60   73.363   0.0000   0.0000  1278.60   73.363  ?   ?   331.884   9.6528 0.000000 9.652831 
1 1 1  -17  -14   19 o  243.544   8.3261  687.135   46.417   0.0000   0.0000  687.135   46.417  ?   ?   243.544   8.3261 0.000000 8.326080 
1 1 1  -17  -14   20 o  247.475   13.154  722.470   74.359   0.0000   0.0000  722.470   74.359  ?   ?   247.475   13.154 0.000000 13.15423 
1 1 1  -17  -14   21 o  133.264   12.479  210.733   37.680   0.0000   0.0000  210.733   37.680  ?   ?   133.264   12.479 0.000000 12.47895 
1 1 1  -17  -14   22 o  152.747   7.1431  270.634   24.943   0.0000   0.0000  270.634   24.943  ?   ?   152.747   7.1431 0.000000 7.143054 
1 1 1  -17  -14   23 o  106.890   7.8335  133.493   19.062   0.0000   0.0000  133.493   19.062  ?   ?   106.890   7.8335 0.000000 7.833541 
1 1 1  -17  -14   24 o   86.319   10.295   89.025   19.970   0.0000   0.0000   89.025   19.970  ?   ?    86.319   10.295 0.000000 10.29478 
1 1 1  -17  -14   25 f  109.609   9.6279  143.057   23.947   0.0000   0.0000  143.057   23.947  ?   ?   109.609   9.6279 0.000000 9.627886 
1 1 1  -17  -14   26 o  143.891   7.6352  243.863   25.095   0.0000   0.0000  243.863   25.095  ?   ?   143.891   7.6352 0.000000 7.635161 
1 1 1  -17  -14   27 o   57.258   10.710   40.852   13.541   0.0000   0.0000   40.852   13.541  ?   ?    57.258   10.710 0.000000 10.70986 
1 1 1  -17  -14   28 o   60.072   10.561   45.226   14.013   0.0000   0.0000   45.226   14.013  ?   ?    60.072   10.561 0.000000 10.56118 
1 1 1  -17  -14   29 o   47.132   12.160   29.196   13.226   0.0000   0.0000   29.196   13.226  ?   ?    47.132   12.160 0.000000 12.16048 
1 1 1  -17  -14   30 o  141.640   8.0762  243.523   26.115   0.0000   0.0000  243.523   26.115  ?   ?   141.640   8.0762 0.000000 8.076207 
1 1 1  -17  -14   31 o   43.084   16.654   25.466   23.364   0.0000   0.0000   25.466   23.364  ?   ?    43.084   16.654 0.000000 16.65421 
1 1 1  -17  -14   32 o   24.296   11.616 -17.0367   18.254   0.0000   0.0000 -17.0367   18.254  ?   ?    24.296   11.616 0.000000 11.61572 
1 1 1  -17  -14   33 o   35.265   15.668   7.8848   25.359   0.0000   0.0000   7.8848   25.359  ?   ?    35.265   15.668 0.000000 15.66790 
1 1 1  -17  -14   34 o   32.937   10.969   14.723   9.6956   0.0000   0.0000   14.723   9.6956  ?   ?    32.937   10.969 0.000000 10.96884 
1 1 1  -17  -14   35 o   30.052   11.329   11.576   10.638   0.0000   0.0000   11.576   10.638  ?   ?    30.052   11.329 0.000000 11.32898 
1 1 1  -17  -14   36 o   25.607   10.274   6.7017   9.1911   0.0000   0.0000   6.7017   9.1911  ?   ?    25.607   10.274 0.000000 10.27447 
1 1 1  -17  -13    1 o  286.582   8.8647  943.367   58.169  880.398   81.186  1009.79   83.384  276.514   12.843  296.230   12.306 -19.71582 17.78649 
1 1 1  -17  -13    2 o  573.374   14.159  3780.41  186.104  3671.26  262.113  3891.38  264.283  563.722   20.316  580.491   19.889 -16.76825 28.43083 
1 1 1  -17  -13    3 o  344.086   9.8474  1360.54   77.596  1360.13  108.501  1360.97  111.018  343.612   13.802  343.678   14.121 -0.6649780E-01 19.74603 
1 1 1  -17  -13    4 o  307.936   9.2371  1089.79   65.134  1075.13   90.603  1105.46   93.701  305.463   12.968  309.716   13.228 -4.253357 18.52404 
1 1 1  -17  -13    5 o  515.343   13.007  3058.43  153.536  2867.39  215.236  3256.36  219.081  497.677   18.900  530.634   18.036 -32.95694 26.12475 
1 1 1  -17  -13    6 o  340.668   14.233  1340.11  110.912   0.0000   0.0000  1340.11  110.912  ?   ?   340.668   14.233 0.000000 14.23325 
1 1 1  -17  -13    7 o  376.118   15.126  1636.15  130.152   0.0000   0.0000  1636.15  130.152  ?   ?   376.118   15.126 0.000000 15.12572 
1 1 1  -17  -13    8 o  404.877   11.001  1888.89  102.010  1899.31  142.383  1877.89  146.222  404.985   15.364  402.553   15.876 2.432251 22.09311 
1 1 1  -17  -13    9 o  239.094   8.0661  657.833   44.148   0.0000   0.0000  657.833   44.148  ?   ?   239.094   8.0661 0.000000 8.066066 
1 1 1  -17  -13   10 o  144.219   11.198  241.287   36.734   0.0000   0.0000  241.287   36.734  ?   ?   144.219   11.198 0.000000 11.19838 
1 1 1  -17  -13   11 o   63.694   7.9396   47.380   11.342   0.0000   0.0000   47.380   11.342  ?   ?    63.694   7.9396 0.000000 7.939638 
1 1 1  -17  -13   13 o  444.864   16.262  2312.82  165.563   0.0000   0.0000  2312.82  165.563  ?   ?   444.864   16.262 0.000000 16.26176 
1 1 1  -17  -13   14 o  334.618   9.4781  1293.39   72.632   0.0000   0.0000  1293.39   72.632  ?   ?   334.618   9.4781 0.000000 9.478075 
1 1 1  -17  -13   15 o  116.127   7.0596  155.821   18.705   0.0000   0.0000  155.821   18.705  ?   ?   116.127   7.0596 0.000000 7.059650 
1 1 1  -17  -13   16 o  174.853   7.3594  352.945   29.434   0.0000   0.0000  352.945   29.434  ?   ?   174.853   7.3594 0.000000 7.359398 
1 1 1  -17  -13   17 o  145.073   6.9844  243.087   23.160   0.0000   0.0000  243.087   23.160  ?   ?   145.073   6.9844 0.000000 6.984351 
1 1 1  -17  -13   18 o  285.914   8.9471  946.969   58.571   0.0000   0.0000  946.969   58.571  ?   ?   285.914   8.9471 0.000000 8.947065 
1 1 1  -17  -13   19 o  160.235   7.1471  296.833   26.187   0.0000   0.0000  296.833   26.187  ?   ?   160.235   7.1471 0.000000 7.147091 
1 1 1  -17  -13   20 o   71.477   14.887   62.509   23.600   0.0000   0.0000   62.509   23.600  ?   ?    71.477   14.887 0.000000 14.88709 
1 1 1  -17  -13   21 o  132.684   12.392  208.480   37.256   0.0000   0.0000  208.480   37.256  ?   ?   132.684   12.392 0.000000 12.39172 
1 1 1  -17  -13   22 o  305.195   8.9589  1084.07   62.613   0.0000   0.0000  1084.07   62.613  ?   ?   305.195   8.9589 0.000000 8.958921 
1 1 1  -17  -13   23 o  233.024   8.0121  631.680   42.736   0.0000   0.0000  631.680   42.736  ?   ?   233.024   8.0121 0.000000 8.012053 
1 1 1  -17  -13   24 o  101.990   7.7862  121.750   18.067   0.0000   0.0000  121.750   18.067  ?   ?   101.990   7.7862 0.000000 7.786238 
1 1 1  -17  -13   25 o  202.566   10.268  487.181   47.525   0.0000   0.0000  487.181   47.525  ?   ?   202.566   10.268 0.000000 10.26778 
1 1 1  -17  -13   26 o   38.077   12.893   16.912   13.391   0.0000   0.0000   16.912   13.391  ?   ?    38.077   12.893 0.000000 12.89257 
1 1 1  -17  -13   27 o   43.368   11.967   23.779   12.285   0.0000   0.0000   23.779   12.285  ?   ?    43.368   11.967 0.000000 11.96676 
1 1 1  -17  -13   28 o   38.275   12.086   18.286   11.861   0.0000   0.0000   18.286   11.861  ?   ?    38.275   12.086 0.000000 12.08625 
1 1 1  -17  -13   29 o   87.770   8.6708   93.579   17.219   0.0000   0.0000   93.579   17.219  ?   ?    87.770   8.6708 0.000000 8.670788 
1 1 1  -17  -13   30 o   22.116   10.002  -4.1174   10.847   0.0000   0.0000  -4.1174   10.847  ?   ?    22.116   10.002 0.000000 10.00160 
1 1 1  -17  -13   31 o   33.072   11.848   13.227   11.395   0.0000   0.0000   13.227   11.395  ?   ?    33.072   11.848 0.000000 11.84769 
1 1 1  -17  -13   32 o   46.829   16.842   33.561   23.053   0.0000   0.0000   33.561   23.053  ?   ?    46.829   16.842 0.000000 16.84239 
1 1 1  -17  -13   34 o   53.850   10.058   38.615   11.961   0.0000   0.0000   38.615   11.961  ?   ?    53.850   10.058 0.000000 10.05842 
1 1 1  -17  -13   35 o   25.759   10.369   6.3697   9.3939   0.0000   0.0000   6.3697   9.3939  ?   ?    25.759   10.369 0.000000 10.36918 
1 1 1  -17  -13   36 o   54.362   11.295   42.006   13.616   0.0000   0.0000   42.006   13.616  ?   ?    54.362   11.295 0.000000 11.29495 
1 1 1  -17  -12    1 o  765.534   18.141  6746.79  318.373  6542.06  449.528  6952.83  450.972  751.631   26.128  775.106   25.414 -23.47516 36.44965 
1 1 1  -17  -12    2 o  396.526   10.761  1806.59   97.726  1879.54  137.480  1732.07  138.942  404.022   14.869  387.727   15.664 16.29446 21.59728 
1 1 1  -17  -12    3 o  414.738   11.095  1976.93  105.396  1920.37  147.997  2035.13  150.132  408.183   15.846  420.254   15.611 -12.07092 22.24393 
1 1 1  -17  -12    4 o  176.264   7.5638  357.151   30.492  341.737   41.580  375.086   44.851  172.167   10.586  180.373   10.898 -8.205643 15.19290 
1 1 1  -17  -12    5 o  186.797   7.6951  401.137   32.881  380.444   44.540  425.923   48.746  181.644   10.744  192.193   11.111 -10.54910 15.45628 
1 1 1  -17  -12    6 o  188.096   7.7066  406.824   33.161  396.496   44.813  419.322   49.299  185.426   10.586  190.624   11.333 -5.197891 15.50795 
1 1 1  -17  -12    7 o  211.302   11.789  515.454   56.878   0.0000   0.0000  515.454   56.878  ?   ?   211.302   11.789 0.000000 11.78874 
1 1 1  -17  -12    8 o  558.815   20.099  3633.62  257.053   0.0000   0.0000  3633.62  257.053  ?   ?   558.815   20.099 0.000000 20.09851 
1 1 1  -17  -12    9 o  335.368   9.7644  1295.15   74.990  1235.55  103.923  1359.90  108.317  326.775   13.905  342.875   13.809 -16.09973 19.59629 
1 1 1  -17  -12   10 o  220.645   7.9730  560.366   40.263   0.0000   0.0000  560.366   40.263  ?   ?   220.645   7.9730 0.000000 7.973049 
1 1 1  -17  -12   12 o  286.991   8.7963  949.221   57.804   0.0000   0.0000  949.221   57.804  ?   ?   286.991   8.7963 0.000000 8.796336 
1 1 1  -17  -12   13 o  331.047   13.116  1272.10   99.338   0.0000   0.0000  1272.10   99.338  ?   ?   331.047   13.116 0.000000 13.11561 
1 1 1  -17  -12   14 o   99.226   8.8979  114.396   20.025   0.0000   0.0000  114.396   20.025  ?   ?    99.226   8.8979 0.000000 8.897923 
1 1 1  -17  -12   15 o  196.108   7.5445  443.551   33.854   0.0000   0.0000  443.551   33.854  ?   ?   196.108   7.5445 0.000000 7.544467 
1 1 1  -17  -12   16 o  153.997   7.0775  273.664   24.919   0.0000   0.0000  273.664   24.919  ?   ?   153.997   7.0775 0.000000 7.077518 
1 1 1  -17  -12   17 o  273.396   8.3766  863.800   52.438   0.0000   0.0000  863.800   52.438  ?   ?   273.396   8.3766 0.000000 8.376585 
1 1 1  -17  -12   18 f  107.085   6.9739  132.721   17.027   0.0000   0.0000  132.721   17.027  ?   ?   107.085   6.9739 0.000000 6.973872 
1 1 1  -17  -12   19 o   47.682   8.3602   27.037   8.8054   0.0000   0.0000   27.037   8.8054  ?   ?    47.682   8.3602 0.000000 8.360247 
1 1 1  -17  -12   20 o   90.534   8.5880   95.720   17.611   0.0000   0.0000   95.720   17.611  ?   ?    90.534   8.5880 0.000000 8.588000 
1 1 1  -17  -12   21 o  172.229   12.253  349.449   48.063   0.0000   0.0000  349.449   48.063  ?   ?   172.229   12.253 0.000000 12.25320 
1 1 1  -17  -12   22 o  179.016   12.436  378.743   50.718   0.0000   0.0000  378.743   50.718  ?   ?   179.016   12.436 0.000000 12.43595 
1 1 1  -17  -12   23 o  217.674   7.8477  550.496   39.096   0.0000   0.0000  550.496   39.096  ?   ?   217.674   7.8477 0.000000 7.847669 
1 1 1  -17  -12   24 o  159.145   7.2794  294.580   26.487   0.0000   0.0000  294.580   26.487  ?   ?   159.145   7.2794 0.000000 7.279390 
1 1 1  -17  -12   25 o  129.082   7.5954  194.880   22.377   0.0000   0.0000  194.880   22.377  ?   ?   129.082   7.5954 0.000000 7.595411 
1 1 1  -17  -12   26 o  222.742   10.711  594.017   54.533   0.0000   0.0000  594.017   54.533  ?   ?   222.742   10.711 0.000000 10.71105 
1 1 1  -17  -12   27 o   59.616   12.426   44.915   16.431   0.0000   0.0000   44.915   16.431  ?   ?    59.616   12.426 0.000000 12.42622 
1 1 1  -17  -12   28 o  132.792   7.9806  209.787   24.182   0.0000   0.0000  209.787   24.182  ?   ?   132.792   7.9806 0.000000 7.980586 
1 1 1  -17  -12   29 o   40.861   11.828   21.445   11.712   0.0000   0.0000   21.445   11.712  ?   ?    40.861   11.828 0.000000 11.82835 
1 1 1  -17  -12   30 o   59.851   10.426   45.402   13.785   0.0000   0.0000   45.402   13.785  ?   ?    59.851   10.426 0.000000 10.42585 
1 1 1  -17  -12   31 o   82.567   8.7090   84.152   16.236   0.0000   0.0000   84.152   16.236  ?   ?    82.567   8.7090 0.000000 8.708974 
1 1 1  -17  -12   33 o   85.256   17.701  114.023   33.464   0.0000   0.0000  114.023   33.464  ?   ?    85.256   17.701 0.000000 17.70146 
1 1 1  -17  -12   34 o   36.792   15.299   15.982   21.292   0.0000   0.0000   15.982   21.292  ?   ?    36.792   15.299 0.000000 15.29854 
1 1 1  -17  -12   35 o   50.392   10.127   34.339   11.293   0.0000   0.0000   34.339   11.293  ?   ?    50.392   10.127 0.000000 10.12741 
1 1 1  -17  -12   36 o   20.863   9.1534   0.2547   8.3996   0.0000   0.0000   0.2547   8.3996  ?   ?    20.863   9.1534 0.000000 9.153415 
1 1 1  -17  -11    1 o  491.428   12.536  2775.26  141.111  2763.23  198.989  2787.42  200.138  489.732   17.754  491.869   17.778 -2.137787 25.12510 
1 1 1  -17  -11    2 o  457.151   11.893  2401.60  124.536  2408.08  175.395  2395.02  176.854  457.192   16.763  455.923   16.950 1.269043 23.83951 
1 1 1  -17  -11    3 o  522.018   13.131  3133.39  157.018  2908.03  221.100  3362.71  223.026  501.960   19.250  540.049   18.040 -38.08878 26.38168 
1 1 1  -17  -11    4 o  383.478   10.531  1689.97   92.492  1639.19  129.795  1742.35  131.834  377.156   15.042  388.891   14.815 -11.73514 21.11267 
1 1 1  -17  -11    5 o  408.376   10.988  1917.42  102.770  1828.36  144.164  2009.45  146.542  398.112   15.828  417.471   15.338 -19.35825 22.04039 
1 1 1  -17  -11    6 o  371.450   10.326  1586.59   87.842  1542.63  122.831  1632.60  125.674  365.662   14.683  376.204   14.600 -10.54242 20.70611 
1 1 1  -17  -11    7 o  687.734   23.828  5511.15  375.097   0.0000   0.0000  5511.15  375.097  ?   ?   687.734   23.828 0.000000 23.82762 
1 1 1  -17  -11    8 o  455.104   17.159  2399.56  178.704   0.0000   0.0000  2399.56  178.704  ?   ?   455.104   17.159 0.000000 17.15941 
1 1 1  -17  -11    9 o  799.388   27.516  7537.14  503.502   0.0000   0.0000  7537.14  503.502  ?   ?   799.388   27.516 0.000000 27.51644 
1 1 1  -17  -11   10 o   66.335   9.0861   51.548   13.454   55.479   16.962   44.877   22.095   68.518   11.184   61.103   15.692 7.414833 19.27006 
1 1 1  -17  -11   12 o  113.287   7.1046  148.087   18.358   0.0000   0.0000  148.087   18.358  ?   ?   113.287   7.1046 0.000000 7.104551 
1 1 1  -17  -11   13 o  198.876   7.5283  455.565   34.260   0.0000   0.0000  455.565   34.260  ?   ?   198.876   7.5283 0.000000 7.528261 
1 1 1  -17  -11   14 o  356.263   13.788  1475.79  112.399   0.0000   0.0000  1475.79  112.399  ?   ?   356.263   13.788 0.000000 13.78835 
1 1 1  -17  -11   15 o  468.845   17.002  2579.67  182.438   0.0000   0.0000  2579.67  182.438  ?   ?   468.845   17.002 0.000000 17.00225 
1 1 1  -17  -11   16 o  456.086   17.698  2453.44  184.694   0.0000   0.0000  2453.44  184.694  ?   ?   456.086   17.698 0.000000 17.69830 
1 1 1  -17  -11   17 o  251.131   8.2478  728.508   47.418   0.0000   0.0000  728.508   47.418  ?   ?   251.131   8.2478 0.000000 8.247778 
1 1 1  -17  -11   18 o  118.154   6.9882  161.418   18.844   0.0000   0.0000  161.418   18.844  ?   ?   118.154   6.9882 0.000000 6.988164 
1 1 1  -17  -11   20 o   45.107   8.6996   24.330   8.6699   0.0000   0.0000   24.330   8.6699  ?   ?    45.107   8.6996 0.000000 8.699635 
1 1 1  -17  -11   21 o  247.977   8.2876  712.645   47.047   0.0000   0.0000  712.645   47.047  ?   ?   247.977   8.2876 0.000000 8.287607 
1 1 1  -17  -11   22 o  192.154   12.486  435.685   54.704   0.0000   0.0000  435.685   54.704  ?   ?   192.154   12.486 0.000000 12.48620 
1 1 1  -17  -11   24 o   79.169   7.5159   73.383   13.477   0.0000   0.0000   73.383   13.477  ?   ?    79.169   7.5159 0.000000 7.515928 
1 1 1  -17  -11   25 o  246.352   8.3081  709.738   46.853   0.0000   0.0000  709.738   46.853  ?   ?   246.352   8.3081 0.000000 8.308126 
1 1 1  -17  -11   26 o   79.917   8.5335   75.839   15.392   0.0000   0.0000   75.839   15.392  ?   ?    79.917   8.5335 0.000000 8.533497 
1 1 1  -17  -11   27 f   90.922   9.7796   99.588   20.064   0.0000   0.0000   99.588   20.064  ?   ?    90.922   9.7796 0.000000 9.779628 
1 1 1  -17  -11   28 o  143.480   9.7694  248.492   31.942   0.0000   0.0000  248.492   31.942  ?   ?   143.480   9.7694 0.000000 9.769350 
1 1 1  -17  -11   29 o   33.783   11.748   13.295   11.139   0.0000   0.0000   13.295   11.139  ?   ?    33.783   11.748 0.000000 11.74807 
1 1 1  -17  -11   30 o   52.236   10.920   34.962   12.655   0.0000   0.0000   34.962   12.655  ?   ?    52.236   10.920 0.000000 10.91986 
1 1 1  -17  -11   31 o   83.876   16.266  100.210   30.147   0.0000   0.0000  100.210   30.147  ?   ?    83.876   16.266 0.000000 16.26564 
1 1 1  -17  -11   32 o   57.781   10.277   43.098   13.114   0.0000   0.0000   43.098   13.114  ?   ?    57.781   10.277 0.000000 10.27697 
1 1 1  -17  -11   33 o   34.855   11.212   15.948   10.169   0.0000   0.0000   15.948   10.169  ?   ?    34.855   11.212 0.000000 11.21169 
1 1 1  -17  -11   34 f   74.853   17.727   90.826   29.947   0.0000   0.0000   90.826   29.947  ?   ?    74.853   17.727 0.000000 17.72709 
1 1 1  -17  -11   35 o   63.168   19.118   74.165   30.047   0.0000   0.0000   74.165   30.047  ?   ?    63.168   19.118 0.000000 19.11755 
1 1 1  -17  -11   36 o   76.654   9.8641   78.163   16.932   0.0000   0.0000   78.163   16.932  ?   ?    76.654   9.8641 0.000000 9.864130 
1 1 1  -17  -10    1 o  604.979   14.809  4205.64  205.385  4382.95  289.954  4027.08  290.965  616.556   20.543  590.797   21.519 25.75940 29.75060 
1 1 1  -17  -10    2 o  193.835   7.5958  431.628   33.687  442.845   47.056  419.836   48.248  196.144   10.503  190.919   11.071 5.224686 15.26086 
1 1 1  -17  -10    3 o  324.805   9.4996  1211.77   70.658  1235.07   99.323  1187.90  100.539  327.595   13.253  321.225   13.684 6.369537 19.04984 
1 1 1  -17  -10    4 o  465.802   12.061  2494.21  128.678  2404.39  181.102  2585.80  182.867  456.621   17.332  473.632   16.869 -17.01065 24.18617 
1 1 1  -17  -10    5 o  303.705   9.1568  1059.77   63.679  910.473   88.925  1216.92   91.232  281.021   13.846  325.170   12.261 -44.14871 18.49422 
1 1 1  -17  -10    6 o   87.221   7.7311   87.991   15.298   62.189   20.027  124.141   23.705   72.519   12.498  103.467   10.123 -30.94798 16.08344 
1 1 1  -17  -10    7 o  234.831   8.1768  633.915   43.952  582.345   60.745  690.575   63.672  224.699   11.834  244.796   11.377 -20.09717 16.41630 
1 1 1  -17  -10    8 o  110.113   11.919  141.171   29.607   0.0000   0.0000  141.171   29.607  ?   ?   110.113   11.919 0.000000 11.91877 
1 1 1  -17  -10    9 o   88.551   13.218   92.370   26.012   0.0000   0.0000   92.370   26.012  ?   ?    88.551   13.218 0.000000 13.21815 
1 1 1  -17  -10   11 o  350.579   10.065  1416.44   80.811  1371.37  112.193  1465.03  116.496  344.015   14.257  355.570   14.321 -11.55518 20.20789 
1 1 1  -17  -10   12 f  201.254   11.837  469.213   54.371   0.0000   0.0000  469.213   54.371  ?   ?   201.254   11.837 0.000000 11.83713 
1 1 1  -17  -10   13 o  587.512   14.483  4004.62  195.066   0.0000   0.0000  4004.62  195.066  ?   ?   587.512   14.483 0.000000 14.48320 
1 1 1  -17  -10   14 f  316.226   9.3056  1153.62   67.386   0.0000   0.0000  1153.62   67.386  ?   ?   316.226   9.3056 0.000000 9.305636 
1 1 1  -17  -10   15 o  335.250   13.248  1306.94  101.619   0.0000   0.0000  1306.94  101.619  ?   ?   335.250   13.248 0.000000 13.24836 
1 1 1  -17  -10   16 o  443.698   16.274  2309.50  165.256   0.0000   0.0000  2309.50  165.256  ?   ?   443.698   16.274 0.000000 16.27445 
1 1 1  -17  -10   17 o  108.355   6.9665  135.740   17.213   0.0000   0.0000  135.740   17.213  ?   ?   108.355   6.9665 0.000000 6.966486 
1 1 1  -17  -10   18 o  108.794   6.9602  136.899   17.268   0.0000   0.0000  136.899   17.268  ?   ?   108.794   6.9602 0.000000 6.960183 
1 1 1  -17  -10   19 o   53.190   8.0399   33.383   9.4978   0.0000   0.0000   33.383   9.4978  ?   ?    53.190   8.0399 0.000000 8.039911 
1 1 1  -17  -10   20 o   48.841   9.0068   28.470   9.7131   0.0000   0.0000   28.470   9.7131  ?   ?    48.841   9.0068 0.000000 9.006798 
1 1 1  -17  -10   21 o   86.841   8.6367   88.165   16.966   0.0000   0.0000   88.165   16.966  ?   ?    86.841   8.6367 0.000000 8.636660 
1 1 1  -17  -10   22 o   89.968   7.2632   94.134   14.853   0.0000   0.0000   94.134   14.853  ?   ?    89.968   7.2632 0.000000 7.263232 
1 1 1  -17  -10   23 o  315.806   14.762  1189.77  106.576   0.0000   0.0000  1189.77  106.576  ?   ?   315.806   14.762 0.000000 14.76198 
1 1 1  -17  -10   24 o  110.804   13.104  147.656   32.643   0.0000   0.0000  147.656   32.643  ?   ?   110.804   13.104 0.000000 13.10447 
1 1 1  -17  -10   25 o   57.203   7.9862   38.829   10.188   0.0000   0.0000   38.829   10.188  ?   ?    57.203   7.9862 0.000000 7.986236 
1 1 1  -17  -10   26 o  286.166   8.9902  964.507   58.904   0.0000   0.0000  964.507   58.904  ?   ?   286.166   8.9902 0.000000 8.990193 
1 1 1  -17  -10   27 o  142.149   7.6425  237.712   24.813   0.0000   0.0000  237.712   24.813  ?   ?   142.149   7.6425 0.000000 7.642488 
1 1 1  -17  -10   28 o   48.837   13.142   30.667   15.035   0.0000   0.0000   30.667   15.035  ?   ?    48.837   13.142 0.000000 13.14185 
1 1 1  -17  -10   29 o  116.047   9.6929  163.710   25.551   0.0000   0.0000  163.710   25.551  ?   ?   116.047   9.6929 0.000000 9.692874 
1 1 1  -17  -10   30 o   25.702   11.665  -5.8028   14.915   0.0000   0.0000  -5.8028   14.915  ?   ?    25.702   11.665 0.000000 11.66534 
1 1 1  -17  -10   31 o   64.180   11.654   53.488   16.516   0.0000   0.0000   53.488   16.516  ?   ?    64.180   11.654 0.000000 11.65438 
1 1 1  -17  -10   32 o   30.137   11.588   9.3794   11.269   0.0000   0.0000   9.3794   11.269  ?   ?    30.137   11.588 0.000000 11.58819 
1 1 1  -17  -10   33 o   48.545   10.321   30.829   11.132   0.0000   0.0000   30.829   11.132  ?   ?    48.545   10.321 0.000000 10.32129 
1 1 1  -17  -10   34 o   36.623   10.693   17.961   9.5352   0.0000   0.0000   17.961   9.5352  ?   ?    36.623   10.693 0.000000 10.69347 
1 1 1  -17  -10   35 o   44.801   17.512   33.753   26.056   0.0000   0.0000   33.753   26.056  ?   ?    44.801   17.512 0.000000 17.51162 
1 1 1  -17  -10   36 o   30.624   14.439  -7.4773   26.332   0.0000   0.0000  -7.4773   26.332  ?   ?    30.624   14.439 0.000000 14.43861 
1 1 1  -17   -9    1 o  204.330   7.7060  479.539   36.031  474.408   50.452  484.880   51.475  203.024   10.880  205.251   10.980 -2.227249 15.45726 
1 1 1  -17   -9    2 o  645.535   15.628  4790.06  231.265  4709.98  326.464  4870.73  327.654  638.792   22.328  649.673   22.032 -10.88104 31.36765 
1 1 1  -17   -9    3 o  199.087   7.6601  455.328   34.895  455.324   48.754  455.331   49.968  198.873   10.734  198.853   11.004 0.2058411E-01 15.37210 
1 1 1  -17   -9    4 o  203.365   7.7441  475.142   36.037  458.807   50.270  492.412   51.689  199.592   11.030  206.801   10.942 -7.209229 15.53633 
1 1 1  -17   -9    5 o  144.123   7.3212  238.913   24.110  228.853   32.909  250.568   35.422  140.806   10.266  147.341   10.557 -6.535065 14.72521 
1 1 1  -17   -9    6 o  472.312   12.199  2566.12  131.973  2450.74  185.783  2683.65  187.506  460.667   17.625  482.216   16.988 -21.54886 24.47934 
1 1 1  -17   -9    7 o  603.684   14.806  4198.66  204.899  3959.20  288.707  4441.68  290.846  584.154   21.596  619.127   20.520 -34.97351 29.79066 
1 1 1  -17   -9    8 o  317.805   9.4217  1161.54   68.566  1080.09   95.615  1247.77   98.379  305.879   13.670  328.905   13.074 -23.02551 18.91553 
1 1 1  -17   -9   10 o  271.246   12.804  850.396   79.392   0.0000   0.0000  850.396   79.392  ?   ?   271.246   12.804 0.000000 12.80390 
1 1 1  -17   -9   11 o  551.150   19.978  3546.37  251.998   0.0000   0.0000  3546.37  251.998  ?   ?   551.150   19.978 0.000000 19.97778 
1 1 1  -17   -9   12 o  254.098   8.5744  743.586   49.875  688.194   68.551  805.883   72.698  243.818   12.304  263.943   12.046 -20.12511 17.21951 
1 1 1  -17   -9   13 o  496.164   12.670  2848.68  143.999   0.0000   0.0000  2848.68  143.999  ?   ?   496.164   12.670 0.000000 12.67042 
1 1 1  -17   -9   14 o  609.442   14.911  4315.90  208.317   0.0000   0.0000  4315.90  208.317  ?   ?   609.442   14.911 0.000000 14.91053 
1 1 1  -17   -9   15 o  215.413   7.9152  534.935   39.020   0.0000   0.0000  534.935   39.020  ?   ?   215.413   7.9152 0.000000 7.915167 
1 1 1  -17   -9   16 f  240.760   10.945  672.122   60.250   0.0000   0.0000  672.122   60.250  ?   ?   240.760   10.945 0.000000 10.94489 
1 1 1  -17   -9   17 o   35.125   10.205   14.557   8.7036   0.0000   0.0000   14.557   8.7036  ?   ?    35.125   10.205 0.000000 10.20518 
1 1 1  -17   -9   18 o  394.266   10.684  1803.24   96.475   0.0000   0.0000  1803.24   96.475  ?   ?   394.266   10.684 0.000000 10.68385 
1 1 1  -17   -9   19 o  212.402   7.8781  521.300   38.294   0.0000   0.0000  521.300   38.294  ?   ?   212.402   7.8781 0.000000 7.878103 
1 1 1  -17   -9   20 f  300.211   8.9693  1043.78   61.659   0.0000   0.0000  1043.78   61.659  ?   ?   300.211   8.9693 0.000000 8.969331 
1 1 1  -17   -9   21 o  141.467   7.1685  231.531   23.172   0.0000   0.0000  231.531   23.172  ?   ?   141.467   7.1685 0.000000 7.168473 
1 1 1  -17   -9   22 o  186.718   7.4067  403.516   31.641   0.0000   0.0000  403.516   31.641  ?   ?   186.718   7.4067 0.000000 7.406704 
1 1 1  -17   -9   23 o  196.765   7.8394  449.085   35.291   0.0000   0.0000  449.085   35.291  ?   ?   196.765   7.8394 0.000000 7.839434 
1 1 1  -17   -9   24 f   78.659   14.635   76.084   25.419   0.0000   0.0000   76.084   25.419  ?   ?    78.659   14.635 0.000000 14.63480 
1 1 1  -17   -9   25 o  114.703   13.535  159.567   34.906   0.0000   0.0000  159.567   34.906  ?   ?   114.703   13.535 0.000000 13.53494 
1 1 1  -17   -9   26 o   59.179   7.9653   41.627   10.532   0.0000   0.0000   41.627   10.532  ?   ?    59.179   7.9653 0.000000 7.965314 
1 1 1  -17   -9   27 o   59.918   7.7613   42.754   10.411   0.0000   0.0000   42.754   10.411  ?   ?    59.918   7.7613 0.000000 7.761250 
1 1 1  -17   -9   28 o   74.850   8.5258   67.150   14.369   0.0000   0.0000   67.150   14.369  ?   ?    74.850   8.5258 0.000000 8.525752 
1 1 1  -17   -9   29 o   95.973   9.9630  112.370   21.601   0.0000   0.0000  112.370   21.601  ?   ?    95.973   9.9630 0.000000 9.963029 
1 1 1  -17   -9   30 o   84.614   10.296   88.723   19.561   0.0000   0.0000   88.723   19.561  ?   ?    84.614   10.296 0.000000 10.29619 
1 1 1  -17   -9   31 o   30.640   12.149   8.3088   12.699   0.0000   0.0000   8.3088   12.699  ?   ?    30.640   12.149 0.000000 12.14868 
1 1 1  -17   -9   32 f   26.321   10.925   4.0396   10.832   0.0000   0.0000   4.0396   10.832  ?   ?    26.321   10.925 0.000000 10.92524 
1 1 1  -17   -9   33 o  112.305   7.9200  154.117   20.260   0.0000   0.0000  154.117   20.260  ?   ?   112.305   7.9200 0.000000 7.919964 
1 1 1  -17   -9   34 o   25.727   9.9955   6.3860   8.4483   0.0000   0.0000   6.3860   8.4483  ?   ?    25.727   9.9955 0.000000 9.995456 
1 1 1  -17   -9   35 o   31.143   11.294   12.167   10.392   0.0000   0.0000   12.167   10.392  ?   ?    31.143   11.294 0.000000 11.29361 
1 1 1  -17   -9   36 o   38.502   16.839   17.994   28.225   0.0000   0.0000   17.994   28.225  ?   ?    38.502   16.839 0.000000 16.83855 
1 1 1  -17   -8    1 o  489.850   12.516  2756.56  140.430  2759.15  198.238  2753.96  198.961  489.535   17.694  489.064   17.776 0.4711914 25.08067 
1 1 1  -17   -8    2 o  1008.10   23.370 11718.84  540.078 11447.66  763.292 11990.73  764.279  992.665   33.590  1016.26   32.849 -23.59320 46.98256 
1 1 1  -17   -8    3 o  562.315   13.946  3632.92  179.774  3671.00  253.702  3594.52  254.779  564.263   19.643  558.297   19.939 5.965637 27.98922 
1 1 1  -17   -8    4 f  264.435   8.5473  803.135   51.746  821.936   72.624  783.749   73.748  267.265   11.883  260.928   12.364 6.337708 17.14878 
1 1 1  -17   -8    5 o  153.944   7.2734  272.471   25.596  244.708   35.583  302.242   36.847  145.589   10.737  161.953   9.9729 -16.36368 14.65398 
1 1 1  -17   -8    6 o  524.777   13.234  3168.77  159.077  3038.12  224.133  3301.38  225.815  512.767   19.101  534.692   18.450 -21.92523 26.55637 
1 1 1  -17   -8    7 o  521.539   13.165  3131.63  157.270  2866.88  221.473  3400.93  223.366  497.675   19.450  542.487   17.986 -44.81168 26.49110 
1 1 1  -17   -8    8 o  131.842   9.9742  200.894   29.923  200.894   29.923   0.0000   0.0000  131.842   9.9742  ?   ?  0.000000 9.974217 
1 1 1  -17   -8    9 o  395.235   10.789  1798.28   97.660  1710.79  136.792  1889.23  139.472  384.595   15.547  404.292   15.075 -19.69693 21.65567 
1 1 1  -17   -8   10 o  684.731   23.868  5490.59  374.079   0.0000   0.0000  5490.59  374.079  ?   ?   684.731   23.868 0.000000 23.86762 
1 1 1  -17   -8   11 o  553.658   20.003  3576.14  253.471   0.0000   0.0000  3576.14  253.471  ?   ?   553.658   20.003 0.000000 20.00327 
1 1 1  -17   -8   12 o  490.802   12.671  2783.86  142.450  2709.90  199.573  2860.67  203.391  482.194   18.086  495.511   17.935 -13.31689 25.47101 
1 1 1  -17   -8   13 o  311.343   9.4907  1117.44   67.659  1120.98   93.870  1113.60   97.609  311.016   13.196  309.835   13.777 1.180573 19.07682 
1 1 1  -17   -8   14 o  555.640   13.867  3579.26  176.636   0.0000   0.0000  3579.26  176.636  ?   ?   555.640   13.867 0.000000 13.86710 
1 1 1  -17   -8   15 o  211.246   7.8550  514.328   37.973   0.0000   0.0000  514.328   37.973  ?   ?   211.246   7.8550 0.000000 7.854963 
1 1 1  -17   -8   16 o  154.719   7.2824  276.105   25.757   0.0000   0.0000  276.105   25.757  ?   ?   154.719   7.2824 0.000000 7.282373 
1 1 1  -17   -8   17 o  376.723   14.385  1658.19  124.003   0.0000   0.0000  1658.19  124.003  ?   ?   376.723   14.385 0.000000 14.38503 
1 1 1  -17   -8   18 o  260.695   11.371  790.069   67.793   0.0000   0.0000  790.069   67.793  ?   ?   260.695   11.371 0.000000 11.37100 
1 1 1  -17   -8   19 o  258.934   8.3916  774.961   49.746   0.0000   0.0000  774.961   49.746  ?   ?   258.934   8.3916 0.000000 8.391641 
1 1 1  -17   -8   20 o  246.993   8.3825  705.635   47.395   0.0000   0.0000  705.635   47.395  ?   ?   246.993   8.3825 0.000000 8.382539 
1 1 1  -17   -8   21 o   30.807   9.0036   11.192   6.7570   0.0000   0.0000   11.192   6.7570  ?   ?    30.807   9.0036 0.000000 9.003593 
1 1 1  -17   -8   22 o  273.393   8.8245  867.217   55.234   0.0000   0.0000  867.217   55.234  ?   ?   273.393   8.8245 0.000000 8.824502 
1 1 1  -17   -8   23 o  108.622   7.0438  136.887   17.445   0.0000   0.0000  136.887   17.445  ?   ?   108.622   7.0438 0.000000 7.043831 
1 1 1  -17   -8   24 o  146.867   7.1240  250.259   23.914   0.0000   0.0000  250.259   23.914  ?   ?   146.867   7.1240 0.000000 7.123986 
1 1 1  -17   -8   25 o   64.218   16.855   52.301   25.122   0.0000   0.0000   52.301   25.122  ?   ?    64.218   16.855 0.000000 16.85527 
1 1 1  -17   -8   26 o   45.919   15.571   24.803   19.532   0.0000   0.0000   24.803   19.532  ?   ?    45.919   15.571 0.000000 15.57055 
1 1 1  -17   -8   27 o  104.536   7.0290  128.095   16.747   0.0000   0.0000  128.095   16.747  ?   ?   104.536   7.0290 0.000000 7.028973 
1 1 1  -17   -8   28 o   91.641   7.1426   99.011   14.887   0.0000   0.0000   99.011   14.887  ?   ?    91.641   7.1426 0.000000 7.142575 
1 1 1  -17   -8   30 o  193.816   10.465  461.179   46.325   0.0000   0.0000  461.179   46.325  ?   ?   193.816   10.465 0.000000 10.46516 
1 1 1  -17   -8   31 o   27.314   11.406   3.7329   11.909   0.0000   0.0000   3.7329   11.909  ?   ?    27.314   11.406 0.000000 11.40573 
1 1 1  -17   -8   32 o   58.989   9.8180   44.041   12.810   0.0000   0.0000   44.041   12.810  ?   ?    58.989   9.8180 0.000000 9.818046 
1 1 1  -17   -8   33 f   36.301   11.827   17.155   11.295   0.0000   0.0000   17.155   11.295  ?   ?    36.301   11.827 0.000000 11.82730 
1 1 1  -17   -8   34 o   70.870   8.9546   63.237   14.224   0.0000   0.0000   63.237   14.224  ?   ?    70.870   8.9546 0.000000 8.954567 
1 1 1  -17   -8   35 o   45.244   10.345   27.431   10.496   0.0000   0.0000   27.431   10.496  ?   ?    45.244   10.345 0.000000 10.34499 
1 1 1  -17   -8   36 o   85.135   8.1069   91.109   15.631   0.0000   0.0000   91.109   15.631  ?   ?    85.135   8.1069 0.000000 8.106947 
1 1 1  -17   -7    1 o  638.493   21.990  4700.28  321.392  4700.28  321.392   0.0000   0.0000  638.493   21.990  ?   ?  0.000000 21.99014 
1 1 1  -17   -7    2 o  885.914   20.727  9036.86  420.950  9091.17  594.996  8982.44  595.632  886.098   29.331  880.714   29.543 5.384705 41.63093 
1 1 1  -17   -7    3 o  721.372   17.224  5985.32  284.841  5919.20  402.358  6051.76  403.296  715.692   24.560  723.722   24.343 -8.029907 34.58001 
1 1 1  -17   -7    4 o  299.574   9.0904  1030.72   62.357  995.701   87.603  1066.69   88.781  294.124   13.025  304.473   12.748 -10.34924 18.22489 
1 1 1  -17   -7    5 o  381.808   10.512  1674.94   91.926  1663.12  129.380  1686.99  130.634  380.001   14.881  382.717   14.918 -2.716156 21.07092 
1 1 1  -17   -7    6 o  487.384   12.501  2732.03  139.564  2618.08  196.722  2847.50  198.031  476.225   18.052  496.800   17.415 -20.57510 25.08312 
1 1 1  -17   -7    7 o  148.605   10.131  254.842   34.305  254.842   34.305   0.0000   0.0000  148.605   10.131  ?   ?  0.000000 10.13054 
1 1 1  -17   -7    8 o  406.282   11.008  1899.16  102.427  1870.08  143.948  1928.98  145.778  402.388   15.635  408.694   15.588 -6.305786 22.07781 
1 1 1  -17   -7    9 o  511.729   13.031  3018.60  152.746  2926.62  214.978  3112.38  217.068  502.366   18.700  518.210   18.301 -15.84363 26.16488 
1 1 1  -17   -7   10 o  373.722   15.007  1615.92  128.305   0.0000   0.0000  1615.92  128.305  ?   ?   373.722   15.007 0.000000 15.00659 
1 1 1  -17   -7   11 o  352.155   14.510  1435.75  116.892   0.0000   0.0000  1435.75  116.892  ?   ?   352.155   14.510 0.000000 14.51048 
1 1 1  -17   -7   12 o  298.527   13.328  1031.75   90.978   0.0000   0.0000  1031.75   90.978  ?   ?   298.527   13.328 0.000000 13.32754 
1 1 1  -17   -7   13 o  157.330   7.5729  285.211   27.233  312.790   37.259  253.579   39.903  164.482   9.9276  147.736   11.882 16.74573 15.48361 
1 1 1  -17   -7   14 o   25.950   10.157   4.5754   8.7768   1.8580   11.377   8.5694   13.793   26.891   11.182   33.356   12.822 -6.464649 17.01322 
1 1 1  -17   -7   15 o  453.158   12.032  2377.60  124.886   0.0000   0.0000  2377.60  124.886  ?   ?   453.158   12.032 0.000000 12.03230 
1 1 1  -17   -7   16 o   95.439   7.0553  105.356   15.327   0.0000   0.0000  105.356   15.327  ?   ?    95.439   7.0553 0.000000 7.055302 
1 1 1  -17   -7   17 o  250.122   11.184  725.996   63.968   0.0000   0.0000  725.996   63.968  ?   ?   250.122   11.184 0.000000 11.18443 
1 1 1  -17   -7   18 f  195.982   10.004  445.444   44.799   0.0000   0.0000  445.444   44.799  ?   ?   195.982   10.004 0.000000 10.00440 
1 1 1  -17   -7   19 o  240.198   10.886  670.552   59.785   0.0000   0.0000  670.552   59.785  ?   ?   240.198   10.886 0.000000 10.88556 
1 1 1  -17   -7   20 o  281.944   8.7212  919.619   56.301   0.0000   0.0000  919.619   56.301  ?   ?   281.944   8.7212 0.000000 8.721155 
1 1 1  -17   -7   21 o  171.917   7.4165  341.682   29.161   0.0000   0.0000  341.682   29.161  ?   ?   171.917   7.4165 0.000000 7.416533 
1 1 1  -17   -7   22 o  223.320   7.9372  577.362   40.570   0.0000   0.0000  577.362   40.570  ?   ?   223.320   7.9372 0.000000 7.937171 
1 1 1  -17   -7   23 o  192.603   7.6353  429.751   33.645   0.0000   0.0000  429.751   33.645  ?   ?   192.603   7.6353 0.000000 7.635286 
1 1 1  -17   -7   24 o  109.336   7.0201  138.851   17.503   0.0000   0.0000  138.851   17.503  ?   ?   109.336   7.0201 0.000000 7.020056 
1 1 1  -17   -7   25 o  106.567   7.0448  132.227   17.114   0.0000   0.0000  132.227   17.114  ?   ?   106.567   7.0448 0.000000 7.044849 
1 1 1  -17   -7   26 o   46.711   16.223   25.173   21.239   0.0000   0.0000   25.173   21.239  ?   ?    46.711   16.223 0.000000 16.22337 
1 1 1  -17   -7   27 o   95.790   13.773  114.088   29.376   0.0000   0.0000  114.088   29.376  ?   ?    95.790   13.773 0.000000 13.77293 
1 1 1  -17   -7   28 o  120.625   13.520  181.629   36.744   0.0000   0.0000  181.629   36.744  ?   ?   120.625   13.520 0.000000 13.52011 
1 1 1  -17   -7   29 o   86.527   7.3090   88.751   14.363   0.0000   0.0000   88.751   14.363  ?   ?    86.527   7.3090 0.000000 7.309002 
1 1 1  -17   -7   30 o   28.989   11.087   7.8625   10.278   0.0000   0.0000   7.8625   10.278  ?   ?    28.989   11.087 0.000000 11.08718 
1 1 1  -17   -7   31 o   93.515   9.8953  108.186   20.892   0.0000   0.0000  108.186   20.892  ?   ?    93.515   9.8953 0.000000 9.895288 
1 1 1  -17   -7   32 o   49.364   10.651   31.494   11.698   0.0000   0.0000   31.494   11.698  ?   ?    49.364   10.651 0.000000 10.65063 
1 1 1  -17   -7   33 o   42.413   11.104   23.748   10.920   0.0000   0.0000   23.748   10.920  ?   ?    42.413   11.104 0.000000 11.10352 
1 1 1  -17   -7   34 f   38.650   10.959   19.885   10.155   0.0000   0.0000   19.885   10.155  ?   ?    38.650   10.959 0.000000 10.95929 
1 1 1  -17   -7   35 o   79.461   8.5205   79.379   15.279   0.0000   0.0000   79.379   15.279  ?   ?    79.461   8.5205 0.000000 8.520453 
1 1 1  -17   -7   36 f   31.362   10.693   12.757   9.2132   0.0000   0.0000   12.757   9.2132  ?   ?    31.362   10.693 0.000000 10.69311 
1 1 1  -17   -6    1 o  708.451   24.073  5790.80  390.398  5790.80  390.398   0.0000   0.0000  708.451   24.073  ?   ?  0.000000 24.07296 
1 1 1  -17   -6    2 o  1095.19   25.280 13837.99  634.703 13474.08  897.411 14202.21  897.802  1076.36   36.422  1105.51   35.472 -29.13953 50.84071 
1 1 1  -17   -6    3 o  353.897   10.004  1438.33   81.077  1417.09  114.331  1459.81  114.991  350.925   14.241  356.197   14.110 -5.271912 20.04790 
1 1 1  -17   -6    4 o  315.044   9.3540  1139.91   67.482  1135.98   94.994  1143.91   95.879  314.191   13.218  315.280   13.296 -1.089111 18.74815 
1 1 1  -17   -6    5 o  509.252   12.914  2981.62  150.639  2819.58  212.415  3145.57  213.662  494.370   18.777  522.360   17.869 -27.99017 25.92045 
1 1 1  -17   -6    6 o  192.674   10.722  427.656   47.171  427.656   47.171   0.0000   0.0000  192.674   10.722  ?   ?  0.000000 10.72194 
1 1 1  -17   -6    7 o  326.106   9.5813  1222.28   71.550  1219.16  100.578  1225.47  101.807  325.251   13.519  326.076   13.650 -0.8248596 19.21108 
1 1 1  -17   -6    8 o  518.343   13.164  3094.62  156.303  3139.53  220.338  3049.13  221.761  520.877   18.482  513.208   18.881 7.668945 26.42126 
1 1 1  -17   -6    9 o  416.353   16.013  2004.50  152.551   0.0000   0.0000  2004.50  152.551  ?   ?   416.353   16.013 0.000000 16.01272 
1 1 1  -17   -6   10 o  227.648   8.1617  596.100   42.525  573.890   59.044  620.037   61.297  222.959   11.592  231.776   11.573 -8.816315 16.37992 
1 1 1  -17   -6   11 o  322.995   13.813  1206.77  102.038   0.0000   0.0000  1206.77  102.038  ?   ?   322.995   13.813 0.000000 13.81254 
1 1 1  -17   -6   13 o   60.978   13.425   44.662   18.257   0.0000   0.0000   44.662   18.257  ?   ?    60.978   13.425 0.000000 13.42471 
1 1 1  -17   -6   14 o  250.932   8.5411  725.500   49.061  676.761   67.937  778.619   70.925  241.665   12.303  259.332   11.962 -17.66602 17.16010 
1 1 1  -17   -6   15 o  299.734   9.3162  1036.41   63.936  1019.80   88.839  1054.25   92.088  296.394   13.107  301.292   13.366 -4.898285 18.72018 
1 1 1  -17   -6   16 o  169.548   7.2980  331.368   28.300   0.0000   0.0000  331.368   28.300  ?   ?   169.548   7.2980 0.000000 7.298038 
1 1 1  -17   -6   17 o  174.483   7.4023  351.134   29.541   0.0000   0.0000  351.134   29.541  ?   ?   174.483   7.4023 0.000000 7.402266 
1 1 1  -17   -6   18 o   65.772   9.1597   50.896   13.437   0.0000   0.0000   50.896   13.437  ?   ?    65.772   9.1597 0.000000 9.159662 
1 1 1  -17   -6   19 o  149.942   9.2108  260.794   31.508   0.0000   0.0000  260.794   31.508  ?   ?   149.942   9.2108 0.000000 9.210773 
1 1 1  -17   -6   20 o   34.238   10.022   13.823   8.3662   0.0000   0.0000   13.823   8.3662  ?   ?    34.238   10.022 0.000000 10.02194 
1 1 1  -17   -6   21 o  258.179   8.3842  771.229   49.557   0.0000   0.0000  771.229   49.557  ?   ?   258.179   8.3842 0.000000 8.384181 
1 1 1  -17   -6   22 o   54.118   8.2823   34.637   9.9488   0.0000   0.0000   34.637   9.9488  ?   ?    54.118   8.2823 0.000000 8.282259 
1 1 1  -17   -6   23 o  130.695   7.1533  197.895   21.350   0.0000   0.0000  197.895   21.350  ?   ?   130.695   7.1533 0.000000 7.153343 
1 1 1  -17   -6   24 o  123.914   7.1797  178.242   20.308   0.0000   0.0000  178.242   20.308  ?   ?   123.914   7.1797 0.000000 7.179656 
1 1 1  -17   -6   25 o  114.011   7.0538  151.224   18.346   0.0000   0.0000  151.224   18.346  ?   ?   114.011   7.0538 0.000000 7.053769 
1 1 1  -17   -6   26 o   97.266   8.4616  111.422   18.680   0.0000   0.0000  111.422   18.680  ?   ?    97.266   8.4616 0.000000 8.461639 
1 1 1  -17   -6   27 o  109.176   13.684  147.305   33.498   0.0000   0.0000  147.305   33.498  ?   ?   109.176   13.684 0.000000 13.68380 
1 1 1  -17   -6   29 o  132.656   7.1058  207.349   21.530   0.0000   0.0000  207.349   21.530  ?   ?   132.656   7.1058 0.000000 7.105768 
1 1 1  -17   -6   30 o   50.119   7.8324   30.458   8.7048   0.0000   0.0000   30.458   8.7048  ?   ?    50.119   7.8324 0.000000 7.832419 
1 1 1  -17   -6   31 o   25.558   10.402   4.1404   9.5725   0.0000   0.0000   4.1404   9.5725  ?   ?    25.558   10.402 0.000000 10.40217 
1 1 1  -17   -6   32 o   82.719   9.2464   84.617   17.234   0.0000   0.0000   84.617   17.234  ?   ?    82.719   9.2464 0.000000 9.246434 
1 1 1  -17   -6   33 o   48.882   10.964   31.243   11.983   0.0000   0.0000   31.243   11.983  ?   ?    48.882   10.964 0.000000 10.96445 
1 1 1  -17   -6   34 o   38.735   11.076   19.936   10.329   0.0000   0.0000   19.936   10.329  ?   ?    38.735   11.076 0.000000 11.07605 
1 1 1  -17   -6   35 o   42.874   10.488   24.584   10.222   0.0000   0.0000   24.584   10.222  ?   ?    42.874   10.488 0.000000 10.48830 
1 1 1  -17   -6   36 o   33.468   10.702   14.887   9.2753   0.0000   0.0000   14.887   9.2753  ?   ?    33.468   10.702 0.000000 10.70186 
1 1 1  -17   -5    1 o  405.293   15.458  1889.66  143.359  1889.66  143.359   0.0000   0.0000  405.293   15.458  ?   ?  0.000000 15.45804 
1 1 1  -17   -5    2 o  466.420   17.108  2504.18  182.617  2504.18  182.617   0.0000   0.0000  466.420   17.108  ?   ?  0.000000 17.10804 
1 1 1  -17   -5    3 o  311.948   9.2933  1117.45   66.384  1079.64   93.672  1155.60   94.092  306.315   13.372  316.961   12.977 -10.64691 18.63336 
1 1 1  -17   -5    4 o  261.271   8.5123  783.966   50.916  724.638   71.651  844.487   72.368  250.886   12.497  270.956   11.678 -20.07005 17.10434 
1 1 1  -17   -5    5 o  432.392   16.208  2153.91  160.379  2153.91  160.379   0.0000   0.0000  432.392   16.208  ?   ?  0.000000 16.20838 
1 1 1  -17   -5    6 o  221.250   7.9852  562.417   40.435  529.694   56.635  596.439   57.748  214.422   11.565  227.610   11.101 -13.18799 16.03026 
1 1 1  -17   -5    7 o  477.471   12.347  2622.83  135.032  2639.12  190.340  2606.32  191.594  478.086   17.396  475.056   17.624 3.029297 24.76309 
1 1 1  -17   -5    8 o  576.390   20.441  3850.65  269.668   0.0000   0.0000  3850.65  269.668  ?   ?   576.390   20.441 0.000000 20.44099 
1 1 1  -17   -5    9 o  447.511   11.813  2306.09  121.078  2352.26  170.516  2259.13  171.955  450.988   16.521  441.840   17.008 9.147949 23.71131 
1 1 1  -17   -5   10 o  554.720   13.934  3551.79  177.057  3553.20  249.586  3550.37  251.215  552.908   19.723  552.633   19.862 0.2749023 27.99045 
1 1 1  -17   -5   11 f  714.364   17.271  5915.29  282.842  5924.77  399.061  5905.72  400.943  710.523   24.537  709.270   24.696 1.252380 34.81322 
1 1 1  -17   -5   12 o  406.474   15.915  1917.35  148.015   0.0000   0.0000  1917.35  148.015  ?   ?   406.474   15.915 0.000000 15.91524 
1 1 1  -17   -5   13 o  433.793   16.698  2189.29  165.738   0.0000   0.0000  2189.29  165.738  ?   ?   433.793   16.698 0.000000 16.69756 
1 1 1  -17   -5   14 o  394.870   15.733  1814.00  142.136   0.0000   0.0000  1814.00  142.136  ?   ?   394.870   15.733 0.000000 15.73338 
1 1 1  -17   -5   15 o  166.364   7.6353  319.045   29.042  321.858   39.765  315.829   42.516  166.687   10.459  164.965   11.311 1.722046 15.40548 
1 1 1  -17   -5   16 o  167.865   7.2603  324.786   27.873   0.0000   0.0000  324.786   27.873  ?   ?   167.865   7.2603 0.000000 7.260346 
1 1 1  -17   -5   17 o   65.809   7.4907   50.496   11.100   0.0000   0.0000   50.496   11.100  ?   ?    65.809   7.4907 0.000000 7.490695 
1 1 1  -17   -5   18 o  106.217   7.0075  130.428   16.968   0.0000   0.0000  130.428   16.968  ?   ?   106.217   7.0075 0.000000 7.007484 
1 1 1  -17   -5   19 o  274.296   11.738  875.237   73.639   0.0000   0.0000  875.237   73.639  ?   ?   274.296   11.738 0.000000 11.73807 
1 1 1  -17   -5   20 o  209.165   10.251  508.118   49.003   0.0000   0.0000  508.118   49.003  ?   ?   209.165   10.251 0.000000 10.25073 
1 1 1  -17   -5   21 o  157.367   7.2860  286.206   26.213   0.0000   0.0000  286.206   26.213  ?   ?   157.367   7.2860 0.000000 7.286044 
1 1 1  -17   -5   22 o  121.848   7.0819  171.863   19.697   0.0000   0.0000  171.863   19.697  ?   ?   121.848   7.0819 0.000000 7.081899 
1 1 1  -17   -5   23 o  179.676   7.5795  373.873   31.150   0.0000   0.0000  373.873   31.150  ?   ?   179.676   7.5795 0.000000 7.579505 
1 1 1  -17   -5   24 o  144.265   7.0184  241.223   23.142   0.0000   0.0000  241.223   23.142  ?   ?   144.265   7.0184 0.000000 7.018424 
1 1 1  -17   -5   25 o  251.160   8.4982  735.448   48.860   0.0000   0.0000  735.448   48.860  ?   ?   251.160   8.4982 0.000000 8.498165 
1 1 1  -17   -5   26 o  179.668   7.5807  376.558   31.153   0.0000   0.0000  376.558   31.153  ?   ?   179.668   7.5807 0.000000 7.580705 
1 1 1  -17   -5   28 o   94.033   13.752  110.931   28.768   0.0000   0.0000  110.931   28.768  ?   ?    94.033   13.752 0.000000 13.75172 
1 1 1  -17   -5   29 f   68.819   16.108   63.118   24.960   0.0000   0.0000   63.118   24.960  ?   ?    68.819   16.108 0.000000 16.10768 
1 1 1  -17   -5   30 f   55.457   7.7094   37.072   9.5364   0.0000   0.0000   37.072   9.5364  ?   ?    55.457   7.7094 0.000000 7.709392 
1 1 1  -17   -5   31 o   98.162   7.1443  114.802   15.967   0.0000   0.0000  114.802   15.967  ?   ?    98.162   7.1443 0.000000 7.144334 
1 1 1  -17   -5   32 o   30.068   11.224   9.5776   10.388   0.0000   0.0000   9.5776   10.388  ?   ?    30.068   11.224 0.000000 11.22441 
1 1 1  -17   -5   33 o   29.484   11.153   9.0413   10.330   0.0000   0.0000   9.0413   10.330  ?   ?    29.484   11.153 0.000000 11.15292 
1 1 1  -17   -5   34 o   54.662   9.1811   37.828   11.097   0.0000   0.0000   37.828   11.097  ?   ?    54.662   9.1811 0.000000 9.181128 
1 1 1  -17   -5   35 o   36.358   10.779   17.634   9.6262   0.0000   0.0000   17.634   9.6262  ?   ?    36.358   10.779 0.000000 10.77887 
1 1 1  -17   -5   36 o   47.913   9.8942   30.216   10.507   0.0000   0.0000   30.216   10.507  ?   ?    47.913   9.8942 0.000000 9.894192 
1 1 1  -17   -4    1 o  389.642   15.067  1746.35  134.329  1746.35  134.329   0.0000   0.0000  389.642   15.067  ?   ?  0.000000 15.06694 
1 1 1  -17   -4    2 o  405.743   15.485  1894.16  143.772  1894.16  143.772   0.0000   0.0000  405.743   15.485  ?   ?  0.000000 15.48543 
1 1 1  -17   -4    3 f  377.909   14.782  1643.34  127.819  1643.34  127.819   0.0000   0.0000  377.909   14.782  ?   ?  0.000000 14.78245 
1 1 1  -17   -4    4 o   57.843   11.229   39.724   14.353   39.724   14.353   0.0000   0.0000   57.843   11.229  ?   ?  0.000000 11.22937 
1 1 1  -17   -4    5 o  248.749   8.3501  710.726   47.548  672.235   66.935  749.934   67.556  241.624   12.123  255.288   11.574 -13.66347 16.76043 
1 1 1  -17   -4    6 o  230.437   8.1151  610.072   42.802  622.526   60.158  597.303   60.912  232.529   11.319  227.722   11.707 4.806900 16.28477 
1 1 1  -17   -4    7 o  554.835   19.760  3560.22  250.934   0.0000   0.0000  3560.22  250.934  ?   ?   554.835   19.760 0.000000 19.76018 
1 1 1  -17   -4    8 o  796.257   18.921  7328.75  345.388  7230.74  487.827  7427.26  489.079  787.027   27.078  797.820   26.779 -10.79352 38.08341 
1 1 1  -17   -4    9 o  329.641   9.6875  1249.84   73.128  1228.28  102.807  1271.92  104.040  326.206   13.779  331.973   13.700 -5.766998 19.43081 
1 1 1  -17   -4   10 o  259.020   8.5862  771.694   50.913  730.331   71.301  814.726   72.725  251.493   12.406  265.725   11.969 -14.23166 17.23835 
1 1 1  -17   -4   11 o  130.723   7.4535  196.911   22.244  202.636   30.233  190.154   32.844  132.337   10.040  128.005   11.309 4.331573 15.12271 
1 1 1  -17   -4   12 o  478.003   12.460  2638.01  136.416  2651.90  191.820  2623.79  194.042  477.572   17.551  474.913   17.855 2.659058 25.03642 
1 1 1  -17   -4   13 o  398.819   15.768  1847.55  143.880   0.0000   0.0000  1847.55  143.880  ?   ?   398.819   15.768 0.000000 15.76820 
1 1 1  -17   -4   14 o  274.282   12.943  871.882   81.153   0.0000   0.0000  871.882   81.153  ?   ?   274.282   12.943 0.000000 12.94294 
1 1 1  -17   -4   15 o  156.913   11.371  285.892   40.625   0.0000   0.0000  285.892   40.625  ?   ?   156.913   11.371 0.000000 11.37064 
1 1 1  -17   -4   16 o  217.432   8.2631  545.222   41.113  573.007   56.678  514.370   59.726  222.362   11.154  210.363   12.440 11.99957 16.70885 
1 1 1  -17   -4   17 o   67.757   7.3816   53.463   11.281   0.0000   0.0000   53.463   11.281  ?   ?    67.757   7.3816 0.000000 7.381611 
1 1 1  -17   -4   18 o  239.026   8.2589  659.456   45.187   0.0000   0.0000  659.456   45.187  ?   ?   239.026   8.2589 0.000000 8.258911 
1 1 1  -17   -4   19 o  173.506   7.4127  347.444   29.416   0.0000   0.0000  347.444   29.416  ?   ?   173.506   7.4127 0.000000 7.412691 
1 1 1  -17   -4   20 o  134.862   9.0580  211.132   27.842   0.0000   0.0000  211.132   27.842  ?   ?   134.862   9.0580 0.000000 9.057987 
1 1 1  -17   -4   21 o  225.513   10.554  591.558   54.410   0.0000   0.0000  591.558   54.410  ?   ?   225.513   10.554 0.000000 10.55396 
1 1 1  -17   -4   22 o  168.790   12.052  334.222   46.327   0.0000   0.0000  334.222   46.327  ?   ?   168.790   12.052 0.000000 12.05179 
1 1 1  -17   -4   23 o  310.072   9.3574  1117.29   66.439   0.0000   0.0000  1117.29   66.439  ?   ?   310.072   9.3574 0.000000 9.357423 
1 1 1  -17   -4   24 f   59.502   8.0349   41.761   10.680   0.0000   0.0000   41.761   10.680  ?   ?    59.502   8.0349 0.000000 8.034949 
1 1 1  -17   -4   25 o  100.291   7.1920  117.176   16.426   0.0000   0.0000  117.176   16.426  ?   ?   100.291   7.1920 0.000000 7.192031 
1 1 1  -17   -4   27 o   58.434   7.6305   40.530   9.9775   0.0000   0.0000   40.530   9.9775  ?   ?    58.434   7.6305 0.000000 7.630466 
1 1 1  -17   -4   28 o   34.488   8.8142   14.588   6.9940   0.0000   0.0000   14.588   6.9940  ?   ?    34.488   8.8142 0.000000 8.814153 
1 1 1  -17   -4   29 o   32.034   13.185   5.9206   15.596   0.0000   0.0000   5.9206   15.596  ?   ?    32.034   13.185 0.000000 13.18508 
1 1 1  -17   -4   30 o   49.010   16.054   31.670   20.797   0.0000   0.0000   31.670   20.797  ?   ?    49.010   16.054 0.000000 16.05412 
1 1 1  -17   -4   31 o   45.687   10.333   26.499   10.567   0.0000   0.0000   26.499   10.567  ?   ?    45.687   10.333 0.000000 10.33251 
1 1 1  -17   -4   32 o   53.604   9.2364   35.865   10.940   0.0000   0.0000   35.865   10.940  ?   ?    53.604   9.2364 0.000000 9.236369 
1 1 1  -17   -4   33 o   21.688   9.2166   1.1172   7.9964   0.0000   0.0000   1.1172   7.9964  ?   ?    21.688   9.2166 0.000000 9.216569 
1 1 1  -17   -4   34 o   21.190   9.0806   0.7617   7.8788   0.0000   0.0000   0.7617   7.8788  ?   ?    21.190   9.0806 0.000000 9.080577 
1 1 1  -17   -4   35 o   62.265   8.7366   48.854   12.128   0.0000   0.0000   48.854   12.128  ?   ?    62.265   8.7366 0.000000 8.736612 
1 1 1  -17   -4   36 o   67.971   8.6623   58.255   13.191   0.0000   0.0000   58.255   13.191  ?   ?    67.971   8.6623 0.000000 8.662350 
1 1 1  -17   -3    1 o  199.283   10.860  457.034   49.426  457.034   49.426   0.0000   0.0000  199.283   10.860  ?   ?  0.000000 10.86006 
1 1 1  -17   -3    2 o  105.968   9.9530  129.969   23.895  129.969   23.895   0.0000   0.0000  105.968   9.9530  ?   ?  0.000000 9.952984 
1 1 1  -17   -3    3 o  425.529   16.031  2084.20  156.108  2084.20  156.108   0.0000   0.0000  425.529   16.031  ?   ?  0.000000 16.03145 
1 1 1  -17   -3    4 o  596.804   14.667  4093.17  200.668  3940.47  283.671  4246.11  283.905  584.363   21.211  606.773   20.439 -22.41058 29.45607 
1 1 1  -17   -3    5 o  598.970   14.724  4124.70  202.180  4182.55  285.800  4066.74  286.053  601.912   20.743  593.445   21.060 8.466797 29.56019 
1 1 1  -17   -3    6 f  635.697   22.063  4674.85  321.031   0.0000   0.0000  4674.85  321.031  ?   ?   635.697   22.063 0.000000 22.06258 
1 1 1  -17   -3    7 o  415.907   11.184  1989.09  106.533  1993.20  150.312  1984.94  151.010  415.677   15.803  414.795   15.910 0.8822327 22.42460 
1 1 1  -17   -3    8 o  110.673   7.2212  141.163   18.221  153.017   25.462  128.720   26.086  115.002   9.7499  105.257   10.972 9.745216 14.67773 
1 1 1  -17   -3    9 o  206.011   7.8714  488.007   37.106  531.024   52.005  443.396   52.960  214.646   10.602  195.946   11.845 18.70020 15.89660 
1 1 1  -17   -3   10 o  252.757   8.5361  734.832   49.390  740.948   69.138  728.457   70.580  253.390   11.936  251.189   12.294 2.201523 17.13512 
1 1 1  -17   -3   11 o  172.339   7.6244  341.829   30.047  361.415   41.701  320.679   43.334  176.924   10.326  166.477   11.424 10.44711 15.39932 
1 1 1  -17   -3   12 o  145.583   7.4571  244.138   24.804  233.886   34.232  255.471   35.991  142.123   10.583  148.563   10.638 -6.440277 15.00559 
1 1 1  -17   -3   13 o  179.665   7.8108  371.751   32.094  403.488   44.346  336.847   46.506  186.862   10.393  170.441   11.979 16.42029 15.85894 
1 1 1  -17   -3   14 o  162.122   11.134  304.627   41.128   0.0000   0.0000  304.627   41.128  ?   ?   162.122   11.134 0.000000 11.13368 
1 1 1  -17   -3   15 o  191.471   11.510  425.060   50.287   0.0000   0.0000  425.060   50.287  ?   ?   191.471   11.510 0.000000 11.50960 
1 1 1  -17   -3   16 o  236.867   11.773  650.704   63.728  650.704   63.728   0.0000   0.0000  236.867   11.773  ?   ?  0.000000 11.77307 
1 1 1  -17   -3   17 o  156.566   5.9278  282.124   21.237  314.206   37.434  266.897   25.790  164.651   9.9641  152.097   7.4189 12.55405 12.42264 
1 1 1  -17   -3   18 o  146.648   7.2015  248.161   24.136   0.0000   0.0000  248.161   24.136  ?   ?   146.648   7.2015 0.000000 7.201466 
1 1 1  -17   -3   19 o  193.914   7.7036  434.007   34.177   0.0000   0.0000  434.007   34.177  ?   ?   193.914   7.7036 0.000000 7.703557 
1 1 1  -17   -3   20 o   26.457   9.3213   7.0896   7.0268   0.0000   0.0000   7.0896   7.0268  ?   ?    26.457   9.3213 0.000000 9.321331 
1 1 1  -17   -3   21 o   95.914   8.7644  107.216   19.058   0.0000   0.0000  107.216   19.058  ?   ?    95.914   8.7644 0.000000 8.764438 
1 1 1  -17   -3   23 o  199.754   7.8308  462.177   35.790   0.0000   0.0000  462.177   35.790  ?   ?   199.754   7.8308 0.000000 7.830751 
1 1 1  -17   -3   24 o  156.530   7.3106  284.083   26.161   0.0000   0.0000  284.083   26.161  ?   ?   156.530   7.3106 0.000000 7.310629 
1 1 1  -17   -3   26 o  121.336   7.0094  171.566   19.414   0.0000   0.0000  171.566   19.414  ?   ?   121.336   7.0094 0.000000 7.009441 
1 1 1  -17   -3   27 f  159.630   7.3267  297.830   26.740   0.0000   0.0000  297.830   26.740  ?   ?   159.630   7.3267 0.000000 7.326704 
1 1 1  -17   -3   28 o   97.333   7.1326  111.349   15.805   0.0000   0.0000  111.349   15.805  ?   ?    97.333   7.1326 0.000000 7.132613 
1 1 1  -17   -3   29 f   42.321   8.8668   22.016   8.3265   0.0000   0.0000   22.016   8.3265  ?   ?    42.321   8.8668 0.000000 8.866775 
1 1 1  -17   -3   30 o   73.578   14.896   71.468   24.263   0.0000   0.0000   71.468   24.263  ?   ?    73.578   14.896 0.000000 14.89604 
1 1 1  -17   -3   32 f  107.816   7.5419  139.462   18.523   0.0000   0.0000  139.462   18.523  ?   ?   107.816   7.5419 0.000000 7.541944 
1 1 1  -17   -3   33 o   17.388   8.0203  -5.0497   7.4384   0.0000   0.0000  -5.0497   7.4384  ?   ?    17.388   8.0203 0.000000 8.020321 
1 1 1  -17   -3   34 o   61.949   10.662   49.670   14.595   0.0000   0.0000   49.670   14.595  ?   ?    61.949   10.662 0.000000 10.66174 
1 1 1  -17   -3   35 o   49.612   10.802   32.670   11.937   0.0000   0.0000   32.670   11.937  ?   ?    49.612   10.802 0.000000 10.80221 
1 1 1  -17   -3   36 o   71.154   8.4241   63.310   13.475   0.0000   0.0000   63.310   13.475  ?   ?    71.154   8.4241 0.000000 8.424128 
1 1 1  -17   -2    1 o  231.942   11.491  618.874   60.908  618.874   60.908   0.0000   0.0000  231.942   11.491  ?   ?  0.000000 11.49086 
1 1 1  -17   -2    2 o  319.086   13.343  1171.10   97.385  1171.10   97.385   0.0000   0.0000  319.086   13.343  ?   ?  0.000000 13.34272 
1 1 1  -17   -2    3 o  1295.87   42.613 19646.94  1264.18 19646.94  1264.18   0.0000   0.0000  1295.87   42.613  ?   ?  0.000000 42.61267 
1 1 1  -17   -2    4 o  170.864   10.474  336.338   40.830  336.338   40.830   0.0000   0.0000  170.864   10.474  ?   ?  0.000000 10.47426 
1 1 1  -17   -2    5 o  257.124   12.084  761.033   71.030   0.0000   0.0000  761.033   71.030  ?   ?   257.124   12.084 0.000000 12.08409 
1 1 1  -17   -2    6 o  612.611   15.023  4318.09  210.979  4225.52  298.203  4410.87  298.534  604.420   21.556  617.663   21.115 -13.24280 30.17435 
1 1 1  -17   -2    7 o  141.454   7.2742  230.202   23.509  233.230   33.035  227.094   33.464  142.132   10.207  140.212   10.487 1.920242 14.63392 
1 1 1  -17   -2    8 o  144.762   7.2959  241.115   24.134  224.012   33.869  258.756   34.398  139.202   10.696  149.731   10.080 -10.52930 14.69701 
1 1 1  -17   -2    9 o  247.956   8.4357  706.932   47.881  661.178   67.061  754.510   68.385  239.362   12.262  255.814   11.692 -16.45213 16.94288 
1 1 1  -17   -2   10 o  380.496   10.603  1666.77   92.393  1587.71  130.029  1747.40  131.308  370.461   15.344  388.806   14.759 -18.34500 21.28987 
1 1 1  -17   -2   11 o  121.915   7.3651  171.327   20.488  175.132   28.227  167.091   29.785  122.968   10.102  119.980   10.950 2.987099 14.89795 
1 1 1  -17   -2   12 o  144.492   7.4685  240.502   24.655  222.796   34.133  259.816   35.650  138.662   10.824  149.855   10.443 -11.19307 15.03999 
1 1 1  -17   -2   13 o  473.207   12.399  2586.86  134.394  2467.71  189.151  2708.33  190.985  460.202   17.964  482.431   17.297 -22.22931 24.93750 
1 1 1  -17   -2   14 o  131.789   7.4677  200.292   22.469  227.658   30.919  169.665   32.709  140.261   9.6751  120.633   11.986 19.62794 15.40371 
1 1 1  -17   -2   15 o  398.699   15.904  1852.50  145.070   0.0000   0.0000  1852.50  145.070  ?   ?   398.699   15.904 0.000000 15.90398 
1 1 1  -17   -2   16 o  156.677   11.219  285.168   40.028   0.0000   0.0000  285.168   40.028  ?   ?   156.677   11.219 0.000000 11.21864 
1 1 1  -17   -2   17 o  168.123   7.8071  326.162   30.008  358.204   41.423  290.777   43.530  175.780   10.325  157.956   12.114 17.82350 15.91695 
1 1 1  -17   -2   18 o  435.284   11.617  2197.48  115.815   0.0000   0.0000  2197.48  115.815  ?   ?   435.284   11.617 0.000000 11.61664 
1 1 1  -17   -2   19 o  142.842   7.1897  235.537   23.468   0.0000   0.0000  235.537   23.468  ?   ?   142.842   7.1897 0.000000 7.189708 
1 1 1  -17   -2   20 o  246.083   8.4275  699.768   47.472   0.0000   0.0000  699.768   47.472  ?   ?   246.083   8.4275 0.000000 8.427492 
1 1 1  -17   -2   21 o  171.966   7.3503  341.606   28.910   0.0000   0.0000  341.606   28.910  ?   ?   171.966   7.3503 0.000000 7.350301 
1 1 1  -17   -2   22 o  166.428   9.4284  321.958   35.825   0.0000   0.0000  321.958   35.825  ?   ?   166.428   9.4284 0.000000 9.428418 
1 1 1  -17   -2   23 o  278.083   11.795  905.996   75.021   0.0000   0.0000  905.996   75.021  ?   ?   278.083   11.795 0.000000 11.79494 
1 1 1  -17   -2   25 o  110.026   8.6806  141.874   21.718   0.0000   0.0000  141.874   21.718  ?   ?   110.026   8.6806 0.000000 8.680600 
1 1 1  -17   -2   26 f  110.049   7.0577  141.260   17.711   0.0000   0.0000  141.260   17.711  ?   ?   110.049   7.0577 0.000000 7.057734 
1 1 1  -17   -2   27 o   34.153   9.2958   14.201   7.4713   0.0000   0.0000   14.201   7.4713  ?   ?    34.153   9.2958 0.000000 9.295844 
1 1 1  -17   -2   28 o   70.907   7.3426   59.439   11.763   0.0000   0.0000   59.439   11.763  ?   ?    70.907   7.3426 0.000000 7.342612 
1 1 1  -17   -2   29 o   11.301   5.4197  -5.7159   4.0419   0.0000   0.0000  -5.7159   4.0419  ?   ?    11.301   5.4197 0.000000 5.419681 
1 1 1  -17   -2   30 o  128.081   7.4673  194.416   21.830   0.0000   0.0000  194.416   21.830  ?   ?   128.081   7.4673 0.000000 7.467287 
1 1 1  -17   -2   31 o  167.153   14.334  364.289   54.395   0.0000   0.0000  364.289   54.395  ?   ?   167.153   14.334 0.000000 14.33364 
1 1 1  -17   -2   32 o   39.491   16.275   13.943   23.804   0.0000   0.0000   13.943   23.804  ?   ?    39.491   16.275 0.000000 16.27521 
1 1 1  -17   -2   33 o  117.043   7.4728  164.601   19.946   0.0000   0.0000  164.601   19.946  ?   ?   117.043   7.4728 0.000000 7.472837 
1 1 1  -17   -2   34 o   50.811   9.7099   33.017   10.898   0.0000   0.0000   33.017   10.898  ?   ?    50.811   9.7099 0.000000 9.709874 
1 1 1  -17   -2   35 o   38.009   11.656   19.382   11.120   0.0000   0.0000   19.382   11.120  ?   ?    38.009   11.656 0.000000 11.65569 
1 1 1  -17   -2   36 o   52.997   10.407   36.856   12.192   0.0000   0.0000   36.856   12.192  ?   ?    52.997   10.407 0.000000 10.40699 
1 1 1  -17   -1    1 o  388.220   15.103  1733.69  134.160  1733.69  134.160   0.0000   0.0000  388.220   15.103  ?   ?  0.000000 15.10343 
1 1 1  -17   -1    2 o  1375.27   45.150 22140.07  1421.52 22140.07  1421.52   0.0000   0.0000  1375.27   45.150  ?   ?  0.000000 45.14960 
1 1 1  -17   -1    3 o  820.975   27.553  7798.48  517.820  7798.48  517.820   0.0000   0.0000  820.975   27.553  ?   ?  0.000000 27.55279 
1 1 1  -17   -1    5 o  256.592   8.5061  756.288   49.966  776.126   70.388  736.138   70.940  259.680   11.855  252.849   12.275 6.830734 17.06541 
1 1 1  -17   -1    6 o  827.581   19.559  7902.67  371.078  7678.84  524.594  8126.81  524.973  812.411   28.210  836.137   27.425 -23.72540 39.34408 
1 1 1  -17   -1    7 o  468.628   12.197  2526.68  130.917  2428.59  184.916  2625.26  185.373  458.498   17.626  476.859   16.984 -18.36102 24.47736 
1 1 1  -17   -1    8 o  511.612   13.058  3014.59  153.030  3131.67  216.236  2897.12  216.598  520.309   18.157  500.223   18.922 20.08621 26.22438 
1 1 1  -17   -1    9 o  684.083   16.569  5405.67  259.832  5134.95  367.064  5677.56  367.853  663.434   24.175  698.217   23.013 -34.78302 33.37748 
1 1 1  -17   -1   10 o  405.114   11.055  1890.03  102.572  1836.17  144.601  1944.58  145.520  398.301   15.868  409.997   15.511 -11.69513 22.18965 
1 1 1  -17   -1   11 o   63.099   8.6501   46.612   12.184   53.708   16.880   38.895   17.603   67.387   11.328   56.926   13.663 10.46141 17.74844 
1 1 1  -17   -1   12 o  407.713   11.162  1916.74  104.232  1927.50  146.815  1905.81  148.005  407.665   15.739  405.293   15.961 2.371613 22.41598 
1 1 1  -17   -1   13 o  247.910   8.5779  707.716   48.677  727.607   68.319  687.208   69.371  250.843   11.915  243.663   12.461 7.180359 17.24021 
1 1 1  -17   -1   14 o  284.768   9.1545  934.538   59.685  1022.75   83.767  843.577   85.062  297.282   12.318  269.600   13.809 27.68207 18.50478 
1 1 1  -17   -1   15 o  206.868   11.727  496.109   55.384   0.0000   0.0000  496.109   55.384  ?   ?   206.868   11.727 0.000000 11.72664 
1 1 1  -17   -1   16 o  273.093   12.998  866.475   81.139   0.0000   0.0000  866.475   81.139  ?   ?   273.093   12.998 0.000000 12.99769 
1 1 1  -17   -1   17 o   92.298   11.793  100.206   24.383   0.0000   0.0000  100.206   24.383  ?   ?    92.298   11.793 0.000000 11.79276 
1 1 1  -17   -1   18 o  135.898   7.6470  213.360   23.727  193.166   32.371  236.806   34.880  128.712   11.079  142.672   10.743 -13.95966 15.43228 
1 1 1  -17   -1   19 o  262.175   8.7102  793.972   52.277   0.0000   0.0000  793.972   52.277  ?   ?   262.175   8.7102 0.000000 8.710183 
1 1 1  -17   -1   20 o   86.731   7.1348   87.227   14.060   0.0000   0.0000   87.227   14.060  ?   ?    86.731   7.1348 0.000000 7.134757 
1 1 1  -17   -1   21 o  272.827   13.492  872.351   84.125   0.0000   0.0000  872.351   84.125  ?   ?   272.827   13.492 0.000000 13.49242 
1 1 1  -17   -1   22 o  222.539   7.9820  572.805   40.655   0.0000   0.0000  572.805   40.655  ?   ?   222.539   7.9820 0.000000 7.982016 
1 1 1  -17   -1   23 o   23.447   8.8096   4.7213   6.4208   0.0000   0.0000   4.7213   6.4208  ?   ?    23.447   8.8096 0.000000 8.809645 
1 1 1  -17   -1   24 o  337.449   13.394  1348.72  103.409   0.0000   0.0000  1348.72  103.409  ?   ?   337.449   13.394 0.000000 13.39407 
1 1 1  -17   -1   25 o   80.606   7.1656   75.888   13.103   0.0000   0.0000   75.888   13.103  ?   ?    80.606   7.1656 0.000000 7.165600 
1 1 1  -17   -1   26 o  108.103   6.9468  136.263   17.124   0.0000   0.0000  136.263   17.124  ?   ?   108.103   6.9468 0.000000 6.946766 
1 1 1  -17   -1   27 o   51.786   7.7082   31.980   8.8724   0.0000   0.0000   31.980   8.8724  ?   ?    51.786   7.7082 0.000000 7.708201 
1 1 1  -17   -1   28 o   61.173   7.4711   44.436   10.260   0.0000   0.0000   44.436   10.260  ?   ?    61.173   7.4711 0.000000 7.471053 
1 1 1  -17   -1   29 o  125.050   7.4585  184.445   21.284   0.0000   0.0000  184.445   21.284  ?   ?   125.050   7.4585 0.000000 7.458498 
1 1 1  -17   -1   30 f   70.323   8.1722   59.453   12.929   0.0000   0.0000   59.453   12.929  ?   ?    70.323   8.1722 0.000000 8.172183 
1 1 1  -17   -1   31 o   73.843   8.1449   65.823   13.559   0.0000   0.0000   65.823   13.559  ?   ?    73.843   8.1449 0.000000 8.144906 
1 1 1  -17   -1   32 o   75.699   17.376   81.841   29.515   0.0000   0.0000   81.841   29.515  ?   ?    75.699   17.376 0.000000 17.37613 
1 1 1  -17   -1   33 o   62.667   17.205   57.583   25.465   0.0000   0.0000   57.583   25.465  ?   ?    62.667   17.205 0.000000 17.20455 
1 1 1  -17   -1   34 o   20.600   8.7347   1.1155   7.1547   0.0000   0.0000   1.1155   7.1547  ?   ?    20.600   8.7347 0.000000 8.734657 
1 1 1  -17   -1   35 f   49.196   9.2137   30.891   10.009   0.0000   0.0000   30.891   10.009  ?   ?    49.196   9.2137 0.000000 9.213703 
1 1 1  -17    0    1 o  312.929   13.262  1126.26   94.922  1126.26   94.922   0.0000   0.0000  312.929   13.262  ?   ?  0.000000 13.26200 
1 1 1  -17    0    2 o  429.815   16.210  2126.19  159.435  2126.19  159.435   0.0000   0.0000  429.815   16.210  ?   ?  0.000000 16.21001 
1 1 1  -17    0    4 o  729.906   24.828  6162.38  414.834  6162.38  414.834   0.0000   0.0000  729.906   24.828  ?   ?  0.000000 24.82795 
1 1 1  -17    0    5 o  450.399   16.768  2338.37  172.827  2338.37  172.827   0.0000   0.0000  450.399   16.768  ?   ?  0.000000 16.76773 
1 1 1  -17    0    6 o  100.059   7.1963  115.456   16.396  121.194   22.724  109.225   23.682  102.270   9.8126   96.913   10.845 5.357315 14.62566 
1 1 1  -17    0    7 o  370.564   10.400  1578.84   88.263  1572.49  124.610  1585.23  125.037  369.242   14.751  370.739   14.741 -1.496613 20.85416 
1 1 1  -17    0    8 o  293.881   9.1330  992.959   61.455  931.357   86.477  1055.81   87.351  284.116   13.314  302.639   12.618 -18.52338 18.34354 
1 1 1  -17    0    9 o  416.810   11.266  2000.10  107.546  1952.68  151.730  2047.98  152.457  410.888   16.140  420.881   15.829 -9.993469 22.60667 
1 1 1  -17    0   10 o  416.789   11.285  2000.97  107.723  1932.11  152.017  2070.42  152.671  408.466   16.267  422.982   15.772 -14.51620 22.65795 
1 1 1  -17    0   11 o  474.916   12.404  2601.94  134.929  2507.25  190.427  2697.42  191.213  464.570   17.914  482.094   17.330 -17.52432 24.92453 
1 1 1  -17    0   12 o  244.198   8.4877  686.420   47.443  681.809   66.668  691.150   67.529  242.863   12.012  244.512   12.085 -1.649384 17.03890 
1 1 1  -17    0   13 o  111.278   7.5335  142.958   19.105  159.790   26.102  123.537   28.038  117.406   9.7870  102.764   12.135 14.64130 15.59010 
1 1 1  -17    0   14 o  204.001   8.0993  479.417   37.802  510.890   52.825  446.383   54.119  210.165   11.003  196.221   12.090 13.94455 16.34690 
1 1 1  -17    0   15 o  383.416   10.815  1698.20   94.968  1694.54  133.383  1701.96  135.247  381.535   15.281  382.301   15.464 -0.7656250 21.74019 
1 1 1  -17    0   16 o   53.722   13.589   34.780   16.744   0.0000   0.0000   34.780   16.744  ?   ?    53.722   13.589 0.000000 13.58885 
1 1 1  -17    0   17 o  191.420   11.666  425.755   50.952   0.0000   0.0000  425.755   50.952  ?   ?   191.420   11.666 0.000000 11.66649 
1 1 1  -17    0   18 o  121.951   11.387  173.697   31.466   0.0000   0.0000  173.697   31.466  ?   ?   121.951   11.387 0.000000 11.38707 
1 1 1  -17    0   19 o   37.231   13.599   13.163   15.106   0.0000   0.0000   13.163   15.106  ?   ?    37.231   13.599 0.000000 13.59917 
1 1 1  -17    0   20 o   91.930   7.2089   97.947   15.071   0.0000   0.0000   97.947   15.071  ?   ?    91.930   7.2089 0.000000 7.208911 
1 1 1  -17    0   21 o   48.484   8.6413   27.965   9.2524   0.0000   0.0000   27.965   9.2524  ?   ?    48.484   8.6413 0.000000 8.641347 
1 1 1  -17    0   22 o  109.395   7.0842  138.584   17.670   0.0000   0.0000  138.584   17.670  ?   ?   109.395   7.0842 0.000000 7.084153 
1 1 1  -17    0   24 o   31.744   9.9726   11.649   8.0854   0.0000   0.0000   11.649   8.0854  ?   ?    31.744   9.9726 0.000000 9.972560 
1 1 1  -17    0   25 o  178.106   9.6031  372.136   39.064   0.0000   0.0000  372.136   39.064  ?   ?   178.106   9.6031 0.000000 9.603090 
1 1 1  -17    0   26 o  189.921   7.4921  420.478   32.556   0.0000   0.0000  420.478   32.556  ?   ?   189.921   7.4921 0.000000 7.492145 
1 1 1  -17    0   27 f  202.611   7.6146  480.236   35.305   0.0000   0.0000  480.236   35.305  ?   ?   202.611   7.6146 0.000000 7.614622 
1 1 1  -17    0   28 o  163.450   7.4477  313.539   27.833   0.0000   0.0000  313.539   27.833  ?   ?   163.450   7.4477 0.000000 7.447707 
1 1 1  -17    0   29 o   17.876   8.0689  -3.3587   7.0202   0.0000   0.0000  -3.3587   7.0202  ?   ?    17.876   8.0689 0.000000 8.068946 
1 1 1  -17    0   30 o   17.881   8.1130  -3.7606   7.2079   0.0000   0.0000  -3.7606   7.2079  ?   ?    17.881   8.1130 0.000000 8.113019 
1 1 1  -17    0   31 o   95.757   7.5400  109.469   16.418   0.0000   0.0000  109.469   16.418  ?   ?    95.757   7.5400 0.000000 7.540041 
1 1 1  -17    0   32 f   36.490   10.227   16.880   8.8964   0.0000   0.0000   16.880   8.8964  ?   ?    36.490   10.227 0.000000 10.22695 
1 1 1  -17    0   33 o   35.181   14.808   8.3679   20.318   0.0000   0.0000   8.3679   20.318  ?   ?    35.181   14.808 0.000000 14.80796 
1 1 1  -17    0   34 o   33.840   14.452   6.9971   19.835   0.0000   0.0000   6.9971   19.835  ?   ?    33.840   14.452 0.000000 14.45230 
1 1 1  -17    0   35 o   21.542   8.7072   3.1525   6.6536   0.0000   0.0000   3.1525   6.6536  ?   ?    21.542   8.7072 0.000000 8.707193 
1 1 1  -17    1    1 o  270.895   12.325  844.101   76.339  844.101   76.339   0.0000   0.0000  270.895   12.325  ?   ?  0.000000 12.32496 
1 1 1  -17    1    3 o  492.914   17.949  2799.19  202.482  2799.19  202.482   0.0000   0.0000  492.914   17.949  ?   ?  0.000000 17.94911 
1 1 1  -17    1    4 o  813.380   27.399  7669.29  510.158  7669.29  510.158   0.0000   0.0000  813.380   27.399  ?   ?  0.000000 27.39886 
1 1 1  -17    1    5 o  494.872   18.016  2825.46  204.042  2825.46  204.042   0.0000   0.0000  494.872   18.016  ?   ?  0.000000 18.01578 
1 1 1  -17    1    6 o  210.410   11.171  510.090   53.689  510.090   53.689   0.0000   0.0000  210.410   11.171  ?   ?  0.000000 11.17064 
1 1 1  -17    1    7 o  219.881   8.0808  555.724   40.663  547.305   57.013  564.442   58.013  217.898   11.454  221.290   11.475 -3.391937 16.21301 
1 1 1  -17    1    8 o  273.137   8.8357  857.744   55.252  830.420   77.752  885.619   78.531  268.310   12.677  277.141   12.392 -8.831116 17.72730 
1 1 1  -17    1    9 o  285.633   9.0453  938.370   59.154  898.323   83.276  979.156   84.042  278.943   13.059  291.316   12.614 -12.37381 18.15656 
1 1 1  -17    1   10 o  147.546   7.5743  250.670   25.534  241.513   36.203  259.733   36.018  144.446   11.016  149.884   10.550 -5.437576 15.25305 
1 1 1  -17    1   11 o  193.575   7.8823  431.236   34.905  431.206   49.124  431.267   49.607  193.183   11.140  193.182   11.250 0.1678467E-02 15.83222 
1 1 1  -17    1   12 o   92.582   7.5601   99.138   15.906   84.376   21.866  115.727   23.180   84.792   11.549   99.735   10.286 -14.94323 15.46529 
1 1 1  -17    1   13 o  215.441   8.2004  534.469   40.427  536.193   56.656  532.681   57.703  215.310   11.520  214.558   11.777 0.7517548 16.47441 
1 1 1  -17    1   14 o  160.841   7.6477  298.126   28.118  314.779   39.296  280.655   40.251  164.909   10.448  155.531   11.368 9.377579 15.43984 
1 1 1  -17    1   15 o  315.003   9.6618  1144.84   69.688  1120.82   97.869  1169.54   99.253  310.632   13.778  317.355   13.675 -6.722900 19.41206 
1 1 1  -17    1   16 f  260.720   8.8613  784.156   52.886  836.569   74.145  729.873   75.456  268.577   12.073  250.543   13.184 18.03372 17.87682 
1 1 1  -17    1   17 o  450.729   17.453  2384.38  179.996   0.0000   0.0000  2384.38  179.996  ?   ?   450.729   17.453 0.000000 17.45298 
1 1 1  -17    1   18 o  146.843   11.324  251.128   37.825   0.0000   0.0000  251.128   37.825  ?   ?   146.843   11.324 0.000000 11.32386 
1 1 1  -17    1   19 o  273.189   13.276  870.607   82.895   0.0000   0.0000  870.607   82.895  ?   ?   273.189   13.276 0.000000 13.27605 
1 1 1  -17    1   20 o   63.551   14.599   49.081   20.821   0.0000   0.0000   49.081   20.821  ?   ?    63.551   14.599 0.000000 14.59893 
1 1 1  -17    1   21 o  214.775   8.0510  533.210   39.570   0.0000   0.0000  533.210   39.570  ?   ?   214.775   8.0510 0.000000 8.051012 
1 1 1  -17    1   23 o   93.027   7.1071  100.515   15.042   0.0000   0.0000  100.515   15.042  ?   ?    93.027   7.1071 0.000000 7.107083 
1 1 1  -17    1   24 o  155.278   9.2702  281.700   32.849   0.0000   0.0000  281.700   32.849  ?   ?   155.278   9.2702 0.000000 9.270201 
1 1 1  -17    1   25 o   79.218   8.6655   73.996   15.481   0.0000   0.0000   73.996   15.481  ?   ?    79.218   8.6655 0.000000 8.665527 
1 1 1  -17    1   26 o  144.110   9.0335  244.350   29.693   0.0000   0.0000  244.350   29.693  ?   ?   144.110   9.0335 0.000000 9.033469 
1 1 1  -17    1   27 f  236.939   8.5440  660.073   46.333   0.0000   0.0000  660.073   46.333  ?   ?   236.939   8.5440 0.000000 8.544039 
1 1 1  -17    1   28 o  210.726   8.1793  523.221   39.437   0.0000   0.0000  523.221   39.437  ?   ?   210.726   8.1793 0.000000 8.179317 
1 1 1  -17    1   29 o  166.859   7.6799  328.531   29.298   0.0000   0.0000  328.531   29.298  ?   ?   166.859   7.6799 0.000000 7.679905 
1 1 1  -17    1   30 o   89.442   7.6458   95.240   15.527   0.0000   0.0000   95.240   15.527  ?   ?    89.442   7.6458 0.000000 7.645838 
1 1 1  -17    1   31 o   29.255   10.085   9.7697   8.2009   0.0000   0.0000   9.7697   8.2009  ?   ?    29.255   10.085 0.000000 10.08496 
1 1 1  -17    1   32 o   43.210   9.7430   23.580   9.4200   0.0000   0.0000   23.580   9.4200  ?   ?    43.210   9.7430 0.000000 9.743039 
1 1 1  -17    1   33 o   30.149   10.146   10.873   8.2925   0.0000   0.0000   10.873   8.2925  ?   ?    30.149   10.146 0.000000 10.14578 
1 1 1  -17    1   34 o   44.820   16.606   27.754   22.656   0.0000   0.0000   27.754   22.656  ?   ?    44.820   16.606 0.000000 16.60582 
1 1 1  -17    1   35 o   35.782   15.020   10.880   20.815   0.0000   0.0000   10.880   20.815  ?   ?    35.782   15.020 0.000000 15.01986 
1 1 1  -17    2    1 o  915.273   30.453  9701.53  638.070  9701.53  638.070   0.0000   0.0000  915.273   30.453  ?   ?  0.000000 30.45254 
1 1 1  -17    2    2 o  306.552   13.146  1081.19   92.168  1081.19   92.168   0.0000   0.0000  306.552   13.146  ?   ?  0.000000 13.14573 
1 1 1  -17    2    3 o  194.173   10.926  434.172   48.438  434.172   48.438   0.0000   0.0000  194.173   10.926  ?   ?  0.000000 10.92580 
1 1 1  -17    2    4 o  580.127   20.451  3885.91  271.552  3885.91  271.552   0.0000   0.0000  580.127   20.451  ?   ?  0.000000 20.45082 
1 1 1  -17    2    5 o  588.318   20.705  4001.39  278.807  4001.39  278.807   0.0000   0.0000  588.318   20.705  ?   ?  0.000000 20.70478 
1 1 1  -17    2    6 o  565.532   20.072  3700.21  259.809  3700.21  259.809   0.0000   0.0000  565.532   20.072  ?   ?  0.000000 20.07180 
1 1 1  -17    2    7 f  342.503   9.9269  1348.83   77.860  1269.48  109.844  1428.97  110.380  331.672   14.482  352.048   13.703 -20.37598 19.93724 
1 1 1  -17    2    8 o  720.828   17.366  6004.11  286.958  5653.20  405.582  6355.85  406.059  695.785   25.471  738.560   24.015 -42.77429 35.00668 
1 1 1  -17    2    9 o  267.275   8.7862  821.634   53.761  850.534   75.745  792.297   76.317  271.513   12.200  261.954   12.747 9.559143 17.64468 
1 1 1  -17    2   10 o   75.517   8.0274   66.247   13.684   56.861   19.064   76.224   19.655   69.204   12.475   80.658   10.909 -11.45479 16.57220 
1 1 1  -17    2   11 o  289.177   9.1741  962.615   60.740  921.596   85.710  1004.00   86.090  282.278   13.282  294.751   12.771 -12.47345 18.42618 
1 1 1  -17    2   12 o  502.147   12.999  2913.20  149.513  2950.38  211.067  2875.75  211.822  503.396   18.320  496.848   18.630 6.547455 26.12899 
1 1 1  -17    2   13 o  259.861   8.7805  777.766   52.232  793.435   73.565  761.838   74.172  261.868   12.289  256.517   12.652 5.351105 17.63773 
1 1 1  -17    2   14 o  309.256   9.5601  1102.78   67.695  1160.45   95.413  1044.32   96.062  316.411   13.183  299.915   14.011 16.49664 19.23753 
1 1 1  -17    2   15 o   96.320   7.7081  107.404   16.878  110.440   23.589  104.219   24.160   97.233   10.762   94.309   11.407 2.924355 15.68255 
1 1 1  -17    2   16 o  205.120   8.1697  485.205   38.339  450.935   53.769  520.650   54.683  197.039   11.960  211.918   11.297 -14.87883 16.45169 
1 1 1  -17    2   17 o   98.011   7.9229  111.331   17.650   98.163   24.070  126.647   25.958   91.346   11.768  104.076   11.048 -12.73061 16.14137 
1 1 1  -17    2   18 o  236.977   12.429  653.330   67.285   0.0000   0.0000  653.330   67.285  ?   ?   236.977   12.429 0.000000 12.42893 
1 1 1  -17    2   19 o   95.813   11.791  108.047   25.354   0.0000   0.0000  108.047   25.354  ?   ?    95.813   11.791 0.000000 11.79142 
1 1 1  -17    2   20 f  280.578   13.447  920.424   86.243   0.0000   0.0000  920.424   86.243  ?   ?   280.578   13.447 0.000000 13.44738 
1 1 1  -17    2   22 o  179.640   7.6020  373.303   31.235   0.0000   0.0000  373.303   31.235  ?   ?   179.640   7.6020 0.000000 7.602019 
1 1 1  -17    2   23 o  176.635   7.3467  361.202   29.684   0.0000   0.0000  361.202   29.684  ?   ?   176.635   7.3467 0.000000 7.346658 
1 1 1  -17    2   24 o   98.536   7.1053  112.926   15.942   0.0000   0.0000  112.926   15.942  ?   ?    98.536   7.1053 0.000000 7.105277 
1 1 1  -17    2   25 o  180.188   9.6792  381.438   39.835   0.0000   0.0000  381.438   39.835  ?   ?   180.188   9.6792 0.000000 9.679236 
1 1 1  -17    2   26 o  132.225   8.8313  205.671   26.616   0.0000   0.0000  205.671   26.616  ?   ?   132.225   8.8313 0.000000 8.831282 
1 1 1  -17    2   27 o  165.449   9.4646  324.279   35.748   0.0000   0.0000  324.279   35.748  ?   ?   165.449   9.4646 0.000000 9.464565 
1 1 1  -17    2   28 o   50.140   9.2384   30.646   10.228   0.0000   0.0000   30.646   10.228  ?   ?    50.140   9.2384 0.000000 9.238403 
1 1 1  -17    2   29 o  125.130   7.4421  184.757   21.251   0.0000   0.0000  184.757   21.251  ?   ?   125.130   7.4421 0.000000 7.442062 
1 1 1  -17    2   30 o   57.992   8.4165   40.770   10.863   0.0000   0.0000   40.770   10.863  ?   ?    57.992   8.4165 0.000000 8.416489 
1 1 1  -17    2   31 o   50.456   9.1082   31.483   10.148   0.0000   0.0000   31.483   10.148  ?   ?    50.456   9.1082 0.000000 9.108215 
1 1 1  -17    2   32 o   61.822   8.2995   46.542   11.465   0.0000   0.0000   46.542   11.465  ?   ?    61.822   8.2995 0.000000 8.299523 
1 1 1  -17    2   33 o   61.110   8.3149   45.821   11.347   0.0000   0.0000   45.821   11.347  ?   ?    61.110   8.3149 0.000000 8.314947 
1 1 1  -17    2   34 o   10.644   5.2835 -11.5855   4.9369   0.0000   0.0000 -11.5855   4.9369  ?   ?    10.644   5.2835 0.000000 5.283547 
1 1 1  -17    2   35 o   54.692   17.227   45.629   24.111   0.0000   0.0000   45.629   24.111  ?   ?    54.692   17.227 0.000000 17.22679 
1 1 1  -17    3    2 o  476.577   17.490  2616.27  190.761  2616.27  190.761   0.0000   0.0000  476.577   17.490  ?   ?  0.000000 17.49024 
1 1 1  -17    3    3 o  983.142   32.714 11252.00  736.291 11252.00  736.291   0.0000   0.0000  983.142   32.714  ?   ?  0.000000 32.71444 
1 1 1  -17    3    4 o  778.261   26.390  7027.10  470.152  7027.10  470.152   0.0000   0.0000  778.261   26.390  ?   ?  0.000000 26.39020 
1 1 1  -17    3    5 o  510.208   18.503  3006.54  216.062  3006.54  216.062   0.0000   0.0000  510.208   18.503  ?   ?  0.000000 18.50347 
1 1 1  -17    3    6 o  552.292   19.713  3529.79  249.187  3529.79  249.187   0.0000   0.0000  552.292   19.713  ?   ?  0.000000 19.71308 
1 1 1  -17    3    7 o  315.995   13.465  1151.71   97.317  1151.71   97.317   0.0000   0.0000  315.995   13.465  ?   ?  0.000000 13.46493 
1 1 1  -17    3    8 o  240.761   8.4036  666.545   46.311  682.090   65.671  651.166   65.318  243.180   11.815  237.563   12.033 5.617615 16.86404 
1 1 1  -17    3    9 f  200.094   7.8937  460.543   36.138  417.485   50.959  504.103   51.255  190.071   11.753  209.058   10.731 -18.98631 15.91448 
1 1 1  -17    3   10 o   59.770   8.7237   41.919   11.601   32.947   16.040   51.757   16.798   52.444   13.319   66.100   11.503 -13.65535 17.59881 
1 1 1  -17    3   11 f  103.661   7.6684  124.126   18.094  124.332   25.860  123.927   25.326  103.313   11.092  103.175   10.871 0.1377563 15.53081 
1 1 1  -17    3   12 o   49.569   9.9439   29.289   10.906   13.824   15.942   42.893   14.953   38.345   13.976   60.043   11.277 -21.69795 17.95848 
1 1 1  -17    3   13 o  173.114   7.7648  345.219   30.737  344.909   43.038  345.541   43.911  172.616   10.932  172.741   11.148 -0.1248779 15.61398 
1 1 1  -17    3   14 o  112.493   7.5875  146.172   19.453  147.167   27.214  145.133   27.816  112.456   10.685  111.617   11.014 0.8392258 15.34514 
1 1 1  -17    3   15 o  208.513   8.2296  501.228   39.261  506.605   55.043  495.659   56.016  209.057   11.530  206.710   11.871 2.346939 16.54859 
1 1 1  -17    3   16 o  310.252   13.688  1119.52   97.115  1119.52   97.115   0.0000   0.0000  310.252   13.688  ?   ?  0.000000 13.68812 
1 1 1  -17    3   17 o  238.051   8.6139  653.958   46.930  654.518   65.811  653.378   66.942  237.368   12.134  237.102   12.358 0.2657471 17.31978 
1 1 1  -17    3   18 o  169.499   7.9881  331.707   30.952  336.800   42.895  326.174   44.706  170.241   11.051  167.378   11.725 2.862671 16.11222 
1 1 1  -17    3   19 o  193.221   11.818  434.780   52.096   0.0000   0.0000  434.780   52.096  ?   ?   193.221   11.818 0.000000 11.81765 
1 1 1  -17    3   20 o  183.149   11.776  391.348   49.180   0.0000   0.0000  391.348   49.180  ?   ?   183.149   11.776 0.000000 11.77596 
1 1 1  -17    3   21 o  281.250   13.604  927.291   87.453   0.0000   0.0000  927.291   87.453  ?   ?   281.250   13.604 0.000000 13.60420 
1 1 1  -17    3   22 f  220.161   12.523  568.816   62.943   0.0000   0.0000  568.816   62.943  ?   ?   220.161   12.523 0.000000 12.52277 
1 1 1  -17    3   23 o  160.279   7.3734  297.627   27.020   0.0000   0.0000  297.627   27.020  ?   ?   160.279   7.3734 0.000000 7.373394 
1 1 1  -17    3   24 f  163.376   7.3840  309.849   27.584   0.0000   0.0000  309.849   27.584  ?   ?   163.376   7.3840 0.000000 7.383975 
1 1 1  -17    3   25 o  109.338   7.0210  139.226   17.505   0.0000   0.0000  139.226   17.505  ?   ?   109.338   7.0210 0.000000 7.021017 
1 1 1  -17    3   26 o   58.043   10.376   40.915   13.300   0.0000   0.0000   40.915   13.300  ?   ?    58.043   10.376 0.000000 10.37614 
1 1 1  -17    3   27 o  187.831   9.9369  419.231   42.635   0.0000   0.0000  419.231   42.635  ?   ?   187.831   9.9369 0.000000 9.936889 
1 1 1  -17    3   28 o   40.994   10.975   20.901   10.519   0.0000   0.0000   20.901   10.519  ?   ?    40.994   10.975 0.000000 10.97545 
1 1 1  -17    3   29 o   86.773   7.4592   89.198   14.694   0.0000   0.0000   89.198   14.694  ?   ?    86.773   7.4592 0.000000 7.459208 
1 1 1  -17    3   30 o   42.328   9.6520   22.377   9.1574   0.0000   0.0000   22.377   9.1574  ?   ?    42.328   9.6520 0.000000 9.651992 
1 1 1  -17    3   31 o   25.209   9.4312   6.1203   7.3422   0.0000   0.0000   6.1203   7.3422  ?   ?    25.209   9.4312 0.000000 9.431160 
1 1 1  -17    3   32 o   86.206   8.7406   90.370   17.035   0.0000   0.0000   90.370   17.035  ?   ?    86.206   8.7406 0.000000 8.740561 
1 1 1  -17    3   33 o   39.911   9.8817   20.387   8.9928   0.0000   0.0000   20.387   8.9928  ?   ?    39.911   9.8817 0.000000 9.881724 
1 1 1  -17    3   34 o   32.572   10.684   13.258   9.2091   0.0000   0.0000   13.258   9.2091  ?   ?    32.572   10.684 0.000000 10.68378 
1 1 1  -17    4    1 o  580.987   20.443  3892.21  271.858  3892.21  271.858   0.0000   0.0000  580.987   20.443  ?   ?  0.000000 20.44341 
1 1 1  -17    4    2 f  880.543   29.467  8996.74  593.984  8996.74  593.984   0.0000   0.0000  880.543   29.467  ?   ?  0.000000 29.46708 
1 1 1  -17    4    3 o  183.169   10.754  386.553   44.956  386.553   44.956   0.0000   0.0000  183.169   10.754  ?   ?  0.000000 10.75360 
1 1 1  -17    4    4 o  390.045   15.258  1753.49  136.167  1753.49  136.167   0.0000   0.0000  390.045   15.258  ?   ?  0.000000 15.25789 
1 1 1  -17    4    5 o  187.345   10.941  404.628   46.783  404.628   46.783   0.0000   0.0000  187.345   10.941  ?   ?  0.000000 10.94061 
1 1 1  -17    4    6 o  277.026   12.587  884.640   79.725  884.640   79.725   0.0000   0.0000  277.026   12.587  ?   ?  0.000000 12.58668 
1 1 1  -17    4    7 o  516.797   18.769  3093.48  221.994  3093.48  221.994   0.0000   0.0000  516.797   18.769  ?   ?  0.000000 18.76916 
1 1 1  -17    4    8 o  285.696   9.0624  938.774   59.279  951.814   84.241  925.984   83.431  287.186   12.828  283.247   12.882 3.939484 18.18006 
1 1 1  -17    4    9 o  126.517   7.4226  184.435   21.433  205.263   30.760  164.779   29.882  133.210   10.149  119.150   11.066 14.05946 15.01566 
1 1 1  -17    4   10 o  170.877   7.6470  336.079   29.879  350.233   42.361  322.063   42.152  174.112   10.664  166.882   11.081 7.230408 15.37888 
1 1 1  -17    4   11 o  228.341   8.2915  600.094   43.331  639.273   61.223  560.772   61.334  235.269   11.385  220.187   12.199 15.08142 16.68632 
1 1 1  -17    4   12 o  201.339   8.0943  466.769   37.284  467.934   52.609  465.593   52.847  201.134   11.457  200.615   11.540 0.5185089 16.26127 
1 1 1  -17    4   13 o   62.576   9.2702   46.046   12.897   42.704   18.143   49.459   18.336   59.589   13.584   64.294   12.890 -4.705460 18.72621 
1 1 1  -17    4   14 o  234.871   8.4994  635.737   45.688  646.416   64.225  624.797   65.006  236.231   11.898  232.162   12.258 4.068817 17.08241 
1 1 1  -17    4   15 o  266.056   8.9826  816.421   54.708  757.130   76.863  877.298   77.884  255.282   13.179  275.053   12.384 -19.77058 18.08405 
1 1 1  -17    4   16 o   99.428   7.9211  114.516   17.906   98.659   24.595  132.399   26.119   91.564   12.006  106.507   10.849 -14.94221 16.18145 
1 1 1  -17    4   17 o  333.738   10.096  1287.48   77.154  1236.22  108.533  1339.85  109.700  325.538   14.580  339.105   14.143 -13.56723 20.31247 
1 1 1  -17    4   18 o  112.199   7.8161  145.701   19.978  150.702   27.756  140.324   28.779  113.633   10.784  109.447   11.649 4.185539 15.87425 
1 1 1  -17    4   19 o  350.036   15.006  1435.39  120.136   0.0000   0.0000  1435.39  120.136  ?   ?   350.036   15.006 0.000000 15.00620 
1 1 1  -17    4   21 o  181.453   11.995  385.233   49.614   0.0000   0.0000  385.233   49.614  ?   ?   181.453   11.995 0.000000 11.99455 
1 1 1  -17    4   22 o  143.338   11.697  241.397   38.101   0.0000   0.0000  241.397   38.101  ?   ?   143.338   11.697 0.000000 11.69674 
1 1 1  -17    4   23 o  114.273   12.185  154.980   31.429   0.0000   0.0000  154.980   31.429  ?   ?   114.273   12.185 0.000000 12.18522 
1 1 1  -17    4   24 o   95.159   7.1524  105.464   15.489   0.0000   0.0000  105.464   15.489  ?   ?    95.159   7.1524 0.000000 7.152389 
1 1 1  -17    4   25 o   39.312   10.119   18.846   9.1733   0.0000   0.0000   18.846   9.1733  ?   ?    39.312   10.119 0.000000 10.11937 
1 1 1  -17    4   26 o  183.747   7.7786  394.696   32.692   0.0000   0.0000  394.696   32.692  ?   ?   183.747   7.7786 0.000000 7.778590 
1 1 1  -17    4   27 o   70.025   9.5791   58.986   14.974   0.0000   0.0000   58.986   14.974  ?   ?    70.025   9.5791 0.000000 9.579065 
1 1 1  -17    4   28 o  160.968   9.4518  308.876   34.725   0.0000   0.0000  308.876   34.725  ?   ?   160.968   9.4518 0.000000 9.451774 
1 1 1  -17    4   29 o   84.178   8.9996   85.238   17.098   0.0000   0.0000   85.238   17.098  ?   ?    84.178   8.9996 0.000000 8.999613 
1 1 1  -17    4   30 o   28.921   9.4569   9.8200   7.2179   0.0000   0.0000   9.8200   7.2179  ?   ?    28.921   9.4569 0.000000 9.456871 
1 1 1  -17    4   31 o  124.517   7.2179  183.910   20.515   0.0000   0.0000  183.910   20.515  ?   ?   124.517   7.2179 0.000000 7.217873 
1 1 1  -17    4   32 o   63.248   8.0655   48.551   11.429   0.0000   0.0000   48.551   11.429  ?   ?    63.248   8.0655 0.000000 8.065523 
1 1 1  -17    4   33 o   93.052   7.4468  104.203   15.753   0.0000   0.0000  104.203   15.753  ?   ?    93.052   7.4468 0.000000 7.446820 
1 1 1  -17    4   34 o   39.746   9.6385   20.261   8.6905   0.0000   0.0000   20.261   8.6905  ?   ?    39.746   9.6385 0.000000 9.638477 
1 1 1  -17    5    1 o  573.553   20.252  3794.76  265.858  3794.76  265.858   0.0000   0.0000  573.553   20.252  ?   ?  0.000000 20.25157 
1 1 1  -17    5    2 o  274.300   12.470  866.124   78.206  866.124   78.206   0.0000   0.0000  274.300   12.470  ?   ?  0.000000 12.46955 
1 1 1  -17    5    3 o  729.895   24.916  6176.19  416.299  6176.19  416.299   0.0000   0.0000  729.895   24.916  ?   ?  0.000000 24.91626 
1 1 1  -17    5    4 o   58.178   11.139   40.190   14.315   40.190   14.315   0.0000   0.0000   58.178   11.139  ?   ?  0.000000 11.13891 
1 1 1  -17    5    5 o  179.800   10.778  372.807   44.220  372.807   44.220   0.0000   0.0000  179.800   10.778  ?   ?  0.000000 10.77783 
1 1 1  -17    5    6 o  138.756   10.762  222.631   33.965  222.631   33.965   0.0000   0.0000  138.756   10.762  ?   ?  0.000000 10.76195 
1 1 1  -17    5    7 o  315.575   13.554  1149.40   97.828  1149.40   97.828   0.0000   0.0000  315.575   13.554  ?   ?  0.000000 13.55420 
1 1 1  -17    5    8 o   80.724   8.0705   75.585   14.735   81.718   21.739   70.373   20.041   83.460   11.681   77.339   11.667 6.121460 16.50948 
1 1 1  -17    5    9 o  398.645   10.988  1830.57  100.318  1909.60  142.191  1752.25  141.554  406.236   15.296  388.964   15.909 17.27176 22.06912 
1 1 1  -17    5   10 o  246.748   8.5094  700.626   48.062  712.266   68.107  689.080   67.833  248.312   12.000  244.203   12.155 4.109116 17.08061 
1 1 1  -17    5   11 o  401.837   11.093  1861.81  102.091  1891.53  144.510  1832.20  144.247  403.865   15.638  397.404   15.865 6.460999 22.27688 
1 1 1  -17    5   12 o  250.076   8.6326  720.195   49.415  746.192   69.988  694.352   69.780  253.996   12.054  244.916   12.469 9.080093 17.34327 
1 1 1  -17    5   13 o  141.657   7.6164  231.376   24.643  246.881   35.284  216.613   34.431  145.947   10.619  136.585   11.092 9.361633 15.35518 
1 1 1  -17    5   14 o  192.335   8.0648  426.386   35.480  438.477   50.260  414.375   50.093  194.531   11.319  189.036   11.616 5.494934 16.21858 
1 1 1  -17    5   15 o  105.950   7.6688  129.824   18.500  129.025   25.945  130.650   26.388  105.142   10.923  105.787   11.043 -0.6459579 15.53293 
1 1 1  -17    5   16 f  364.353   10.593  1534.83   88.381  1480.79  124.721  1589.33  125.260  356.213   15.309  369.261   14.827 -13.04776 21.31236 
1 1 1  -17    5   17 o   73.032   8.5031   62.282   13.970   42.461   19.317   84.020   20.228   59.247   14.371   84.607   10.666 -25.36084 17.89676 
1 1 1  -17    5   18 o  189.061   8.1564  412.702   35.268  403.514   49.382  422.267   50.386  186.244   11.624  190.546   11.590 -4.302505 16.41448 
1 1 1  -17    5   20 o  221.805   12.478  574.561   63.191   0.0000   0.0000  574.561   63.191  ?   ?   221.805   12.478 0.000000 12.47783 
1 1 1  -17    5   21 o  277.748   13.582  905.895   86.218   0.0000   0.0000  905.895   86.218  ?   ?   277.748   13.582 0.000000 13.58213 
1 1 1  -17    5   22 o  211.700   12.496  526.882   60.377   0.0000   0.0000  526.882   60.377  ?   ?   211.700   12.496 0.000000 12.49642 
1 1 1  -17    5   23 f  252.756   13.255  756.777   76.536   0.0000   0.0000  756.777   76.536  ?   ?   252.756   13.255 0.000000 13.25521 
1 1 1  -17    5   24 o  118.870   12.725  169.356   34.138   0.0000   0.0000  169.356   34.138  ?   ?   118.870   12.725 0.000000 12.72528 
1 1 1  -17    5   25 o   90.523   7.4965   95.912   15.417   0.0000   0.0000   95.912   15.417  ?   ?    90.523   7.4965 0.000000 7.496484 
1 1 1  -17    5   26 o  107.195   7.3010  134.470   17.834   0.0000   0.0000  134.470   17.834  ?   ?   107.195   7.3010 0.000000 7.301024 
1 1 1  -17    5   27 o  220.549   8.2067  571.870   41.420   0.0000   0.0000  571.870   41.420  ?   ?   220.549   8.2067 0.000000 8.206693 
1 1 1  -17    5   28 o  100.402   7.2481  118.695   16.570   0.0000   0.0000  118.695   16.570  ?   ?   100.402   7.2481 0.000000 7.248105 
1 1 1  -17    5   29 o  143.244   9.1833  245.862   29.997   0.0000   0.0000  245.862   29.997  ?   ?   143.244   9.1833 0.000000 9.183333 
1 1 1  -17    5   30 o  123.772   8.9534  184.305   25.233   0.0000   0.0000  184.305   25.233  ?   ?   123.772   8.9534 0.000000 8.953394 
1 1 1  -17    5   31 o   37.994   9.7290   18.138   8.5097   0.0000   0.0000   18.138   8.5097  ?   ?    37.994   9.7290 0.000000 9.728964 
1 1 1  -17    5   32 o   35.964   9.7432   16.350   8.2305   0.0000   0.0000   16.350   8.2305  ?   ?    35.964   9.7432 0.000000 9.743233 
1 1 1  -17    5   33 o   35.709   9.8500   16.262   8.3247   0.0000   0.0000   16.262   8.3247  ?   ?    35.709   9.8500 0.000000 9.850005 
1 1 1  -17    5   34 o   50.189   10.062   32.204   11.173   0.0000   0.0000   32.204   11.173  ?   ?    50.189   10.062 0.000000 10.06178 
1 1 1  -17    6    1 o  568.057   20.115  3724.56  261.527  3724.56  261.527   0.0000   0.0000  568.057   20.115  ?   ?  0.000000 20.11460 
1 1 1  -17    6    2 o  492.170   17.988  2794.68  202.613  2794.68  202.613   0.0000   0.0000  492.170   17.988  ?   ?  0.000000 17.98806 
1 1 1  -17    6    3 o  459.038   17.087  2431.50  179.494  2431.50  179.494   0.0000   0.0000  459.038   17.087  ?   ?  0.000000 17.08682 
1 1 1  -17    6    4 o  319.449   13.521  1176.21   98.793  1176.21   98.793   0.0000   0.0000  319.449   13.521  ?   ?  0.000000 13.52103 
1 1 1  -17    6    5 o  334.189   13.944  1288.17  106.590  1288.17  106.590   0.0000   0.0000  334.189   13.944  ?   ?  0.000000 13.94382 
1 1 1  -17    6    6 o  262.961   12.397  797.556   74.520  797.556   74.520   0.0000   0.0000  262.961   12.397  ?   ?  0.000000 12.39679 
1 1 1  -17    6    7 o  302.783   13.305  1058.31   92.128  1058.31   92.128   0.0000   0.0000  302.783   13.305  ?   ?  0.000000 13.30518 
1 1 1  -17    6    8 o   77.217   11.718   70.188   20.093   70.188   20.093   0.0000   0.0000   77.217   11.718  ?   ?  0.000000 11.71849 
1 1 1  -17    6    9 o  639.795   15.725  4733.98  230.632  4940.20  326.511  4528.64  325.817  650.510   21.926  622.291   22.878 28.21930 31.68870 
1 1 1  -17    6   10 o  374.660   10.592  1617.40   90.886  1656.16  128.913  1579.09  128.155  378.168   14.899  369.179   15.175 8.988708 21.26650 
1 1 1  -17    6   11 o  110.665   7.4512  141.350   18.793  117.461   26.587  165.204   26.567  100.247   11.795  119.407   9.7915 -19.15972 15.32924 
1 1 1  -17    6   12 o  193.285   7.9351  430.268   35.085  434.282   49.565  426.236   49.671  193.729   11.208  191.898   11.342 1.830750 15.94544 
1 1 1  -17    6   13 o  337.413   10.033  1313.28   77.520  1367.11  109.997  1260.16  109.266  343.239   14.009  329.371   14.507 13.86844 20.16653 
1 1 1  -17    6   14 o  180.517   7.9423  375.651   32.787  380.187   46.648  371.222   46.092  181.083   11.293  178.927   11.295 2.156128 15.97217 
1 1 1  -17    6   15 o  175.730   7.8846  356.111   31.682  379.239   44.930  333.237   44.682  180.875   10.886  169.380   11.577 11.49477 15.89112 
1 1 1  -17    6   16 o  219.098   8.4170  553.776   42.198  555.037   59.579  552.506   59.774  218.645   11.932  218.128   12.000 0.5164642 16.92237 
1 1 1  -17    6   17 o  323.678   9.9611  1211.10   73.825  1195.87  104.261  1226.41  104.549  320.228   14.238  324.355   14.094 -4.126373 20.03406 
1 1 1  -17    6   18 o  218.209   12.107  554.168   60.327  554.168   60.327   0.0000   0.0000  218.209   12.107  ?   ?  0.000000 12.10726 
1 1 1  -17    6   19 o   57.240   9.4882   38.856   12.015   22.419   16.500   57.407   17.529   44.343   14.283   69.473   11.402 -25.13035 18.27571 
1 1 1  -17    6   20 o  362.927   15.456  1550.54  128.300   0.0000   0.0000  1550.54  128.300  ?   ?   362.927   15.456 0.000000 15.45622 
1 1 1  -17    6   21 o   49.073   14.658   28.736   17.749   0.0000   0.0000   28.736   17.749  ?   ?    49.073   14.658 0.000000 14.65806 
1 1 1  -17    6   22 o   82.046   13.082   80.953   23.780   0.0000   0.0000   80.953   23.780  ?   ?    82.046   13.082 0.000000 13.08230 
1 1 1  -17    6   23 o  154.951   11.855  283.931   41.790   0.0000   0.0000  283.931   41.790  ?   ?   154.951   11.855 0.000000 11.85476 
1 1 1  -17    6   24 o   54.913   16.009   37.453   21.386   0.0000   0.0000   37.453   21.386  ?   ?    54.913   16.009 0.000000 16.00925 
1 1 1  -17    6   25 o   73.838   15.051   68.362   24.611   0.0000   0.0000   68.362   24.611  ?   ?    73.838   15.051 0.000000 15.05087 
1 1 1  -17    6   26 o  204.309   8.0299  489.018   37.536   0.0000   0.0000  489.018   37.536  ?   ?   204.309   8.0299 0.000000 8.029905 
1 1 1  -17    6   27 o  143.586   7.4691  241.821   24.501   0.0000   0.0000  241.821   24.501  ?   ?   143.586   7.4691 0.000000 7.469127 
1 1 1  -17    6   28 o  124.104   7.2743  181.204   20.605   0.0000   0.0000  181.204   20.605  ?   ?   124.104   7.2743 0.000000 7.274267 
1 1 1  -17    6   29 o   61.569   8.1697   45.609   11.247   0.0000   0.0000   45.609   11.247  ?   ?    61.569   8.1697 0.000000 8.169703 
1 1 1  -17    6   30 o   97.619   8.7873  114.743   19.455   0.0000   0.0000  114.743   19.455  ?   ?    97.619   8.7873 0.000000 8.787334 
1 1 1  -17    6   31 o   91.365   8.7999  101.022   18.204   0.0000   0.0000  101.022   18.204  ?   ?    91.365   8.7999 0.000000 8.799886 
1 1 1  -17    6   32 o   26.118   9.6513   6.9621   7.6441   0.0000   0.0000   6.9621   7.6441  ?   ?    26.118   9.6513 0.000000 9.651320 
1 1 1  -17    6   33 f   21.124   8.5399   2.8147   6.4018   0.0000   0.0000   2.8147   6.4018  ?   ?    21.124   8.5399 0.000000 8.539926 
1 1 1  -17    6   34 o   30.051   9.6075   11.097   7.4756   0.0000   0.0000   11.097   7.4756  ?   ?    30.051   9.6075 0.000000 9.607550 
1 1 1  -17    7    1 o  438.820   16.520  2220.01  165.892  2220.01  165.892   0.0000   0.0000  438.820   16.520  ?   ?  0.000000 16.52021 
1 1 1  -17    7    2 o  194.030   10.973  433.836   48.607  433.836   48.607   0.0000   0.0000  194.030   10.973  ?   ?  0.000000 10.97258 
1 1 1  -17    7    3 o  487.626   17.903  2746.85  199.792  2746.85  199.792   0.0000   0.0000  487.626   17.903  ?   ?  0.000000 17.90311 
1 1 1  -17    7    4 o  363.455   14.641  1523.96  121.739  1523.96  121.739   0.0000   0.0000  363.455   14.641  ?   ?  0.000000 14.64102 
1 1 1  -17    7    5 o  223.790   11.663  577.588   59.628  577.588   59.628   0.0000   0.0000  223.790   11.663  ?   ?  0.000000 11.66293 
1 1 1  -17    7    6 o  297.756   13.140  1023.14   89.472  1023.14   89.472   0.0000   0.0000  297.756   13.140  ?   ?  0.000000 13.14006 
1 1 1  -17    7    7 o  208.084   11.414  499.810   54.240  499.810   54.240   0.0000   0.0000  208.084   11.414  ?   ?  0.000000 11.41428 
1 1 1  -17    7    8 o  493.890   18.248  2831.91  206.257  2831.91  206.257   0.0000   0.0000  493.890   18.248  ?   ?  0.000000 18.24846 
1 1 1  -17    7    9 o  431.493   11.617  2146.51  114.810  2243.03  162.730  2050.86  162.004  439.915   16.164  420.421   16.843 19.49374 23.34421 
1 1 1  -17    7   10 o  265.251   8.8260  809.941   53.594  810.434   76.072  809.455   75.518  264.749   12.570  264.604   12.485 0.1448975 17.71647 
1 1 1  -17    7   11 o  324.266   9.7649  1211.66   72.506  1207.09  102.829  1216.17  102.251  322.772   13.930  324.019   13.797 -1.246643 19.60616 
1 1 1  -17    7   12 o  109.283   7.4674  137.917   18.595  104.145   26.125  172.597   26.474   94.157   12.405  122.058   9.5369 -27.90132 15.64701 
1 1 1  -17    7   13 o  164.826   7.7791  313.164   29.311  282.112   41.379  344.434   41.525  155.855   11.666  172.486   10.552 -16.63077 15.73040 
1 1 1  -17    7   14 o  151.550   7.7806  264.931   26.941  265.687   38.310  264.191   37.894  151.270   11.125  150.858   11.034 0.4127655 15.66878 
1 1 1  -17    7   15 o  100.934   7.7792  117.931   17.861  129.354   26.103  107.875   24.493  105.252   10.979   95.949   11.355 9.303383 15.79511 
1 1 1  -17    7   16 o   84.726   8.0143   83.385   15.381   93.436   21.661   73.165   21.844   89.283   10.803   78.510   12.560 10.77311 16.56663 
1 1 1  -17    7   17 o  157.476   11.249  288.475   40.343  288.475   40.343   0.0000   0.0000  157.476   11.249  ?   ?  0.000000 11.24920 
1 1 1  -17    7   18 o  169.896   8.0320  333.449   31.194  346.739   44.099  320.141   44.131  172.630   11.204  165.738   11.690 6.892090 16.19212 
1 1 1  -17    7   19 o  309.187   14.019  1118.54   99.106   0.0000   0.0000  1118.54   99.106  ?   ?   309.187   14.019 0.000000 14.01877 
1 1 1  -17    7   20 f  137.686   7.9290  219.543   24.921  197.394   34.929  242.510   35.568  129.686   11.880  144.113   10.846 -14.42627 16.08650 
1 1 1  -17    7   21 f   75.746   8.6408   67.249   14.736   62.517   20.258   72.568   21.476   72.082   12.724   77.862   12.451 -5.780319 17.80280 
1 1 1  -17    7   22 o  122.303   11.621  176.666   32.192   0.0000   0.0000  176.666   32.192  ?   ?   122.303   11.621 0.000000 11.62137 
1 1 1  -17    7   23 o  136.698   7.4502  217.180   23.259   0.0000   0.0000  217.180   23.259  ?   ?   136.698   7.4502 0.000000 7.450171 
1 1 1  -17    7   24 o   40.550   14.965   16.390   18.367   0.0000   0.0000   16.390   18.367  ?   ?    40.550   14.965 0.000000 14.96465 
1 1 1  -17    7   25 f  116.102   12.807  163.349   33.521   0.0000   0.0000  163.349   33.521  ?   ?   116.102   12.807 0.000000 12.80712 
1 1 1  -17    7   26 o   59.328   15.744   45.198   21.765   0.0000   0.0000   45.198   21.765  ?   ?    59.328   15.744 0.000000 15.74404 
1 1 1  -17    7   27 o   88.353   7.4597   92.002   14.968   0.0000   0.0000   92.002   14.968  ?   ?    88.353   7.4597 0.000000 7.459698 
1 1 1  -17    7   28 o   25.450   9.3257   6.3889   7.1123   0.0000   0.0000   6.3889   7.1123  ?   ?    25.450   9.3257 0.000000 9.325688 
1 1 1  -17    7   29 o   52.453   8.9623   33.633   10.390   0.0000   0.0000   33.633   10.390  ?   ?    52.453   8.9623 0.000000 8.962309 
1 1 1  -17    7   30 o   76.651   7.6483   70.155   13.260   0.0000   0.0000   70.155   13.260  ?   ?    76.651   7.6483 0.000000 7.648304 
1 1 1  -17    7   31 o   60.294   9.3724   44.813   12.534   0.0000   0.0000   44.813   12.534  ?   ?    60.294   9.3724 0.000000 9.372444 
1 1 1  -17    7   32 o   61.424   9.2964   46.776   12.682   0.0000   0.0000   46.776   12.682  ?   ?    61.424   9.2964 0.000000 9.296427 
1 1 1  -17    7   33 o   19.235   8.2338   0.3221   6.4650   0.0000   0.0000   0.3221   6.4650  ?   ?    19.235   8.2338 0.000000 8.233809 
1 1 1  -17    8    1 o  405.023   15.622  1891.43  144.778  1891.43  144.778   0.0000   0.0000  405.023   15.622  ?   ?  0.000000 15.62210 
1 1 1  -17    8    2 o  364.272   14.632  1529.98  121.942  1529.98  121.942   0.0000   0.0000  364.272   14.632  ?   ?  0.000000 14.63237 
1 1 1  -17    8    3 o  356.621   14.493  1467.00  118.241  1467.00  118.241   0.0000   0.0000  356.621   14.493  ?   ?  0.000000 14.49333 
1 1 1  -17    8    4 o  468.987   17.441  2543.66  187.184  2543.66  187.184   0.0000   0.0000  468.987   17.441  ?   ?  0.000000 17.44073 
1 1 1  -17    8    5 o  531.526   19.209  3275.30  233.676  3275.30  233.676   0.0000   0.0000  531.526   19.209  ?   ?  0.000000 19.20899 
1 1 1  -17    8    6 o  394.568   15.513  1800.25  140.044  1800.25  140.044   0.0000   0.0000  394.568   15.513  ?   ?  0.000000 15.51284 
1 1 1  -17    8    7 o  434.470   16.595  2186.65  164.986  2186.65  164.986   0.0000   0.0000  434.470   16.595  ?   ?  0.000000 16.59545 
1 1 1  -17    8    8 o  313.925   13.633  1139.30   97.875  1139.30   97.875   0.0000   0.0000  313.925   13.633  ?   ?  0.000000 13.63280 
1 1 1  -17    8    9 o  516.208   13.272  3077.62  156.927  3006.02  222.132  3148.95  221.726  508.108   19.104  520.265   18.621 -12.15707 26.67768 
1 1 1  -17    8   10 o  511.277   13.197  3021.17  154.555  3058.31  218.861  2984.23  218.288  512.310   18.666  505.977   18.852 6.333496 26.52997 
1 1 1  -17    8   11 o  293.559   9.3019  992.948   62.520  1051.31   88.923  935.901   87.918  301.357   12.901  284.161   13.535 17.19571 18.69891 
1 1 1  -17    8   12 o  172.672   7.7581  343.548   30.631  338.217   43.366  348.857   43.272  170.850   11.133  173.560   10.931 -2.710602 15.60239 
1 1 1  -17    8   13 o  341.907   10.139  1349.20   79.379  1309.99  112.622  1387.90  111.899  335.638   14.673  345.663   14.151 -10.02539 20.38475 
1 1 1  -17    8   14 o  390.039   11.016  1758.56   98.396  1716.03  139.587  1800.57  138.724  383.541   15.910  393.094   15.424 -9.553741 22.15944 
1 1 1  -17    8   15 o  345.382   10.276  1378.29   81.270  1322.96  115.365  1432.79  114.506  336.866   14.976  350.866   14.266 -13.99954 20.68337 
1 1 1  -17    8   16 o  330.748   14.365  1275.22  108.660  1275.22  108.660   0.0000   0.0000  330.748   14.365  ?   ?  0.000000 14.36512 
1 1 1  -17    8   17 o  132.412   7.8425  202.666   23.699  201.686   33.384  203.661   33.648  131.524   11.178  132.165   11.211 -0.6403351 15.83174 
1 1 1  -17    8   18 o  104.176   7.9119  125.802   18.754  107.886   26.595  143.522   26.449   95.588   12.431  110.863   10.533 -15.27517 16.29338 
1 1 1  -17    8   19 o  235.055   8.7462  639.044   47.047  632.814   66.866  645.152   66.207  232.793   12.576  235.143   12.325 -2.349609 17.60883 
1 1 1  -17    8   20 o  107.732   8.0264  134.773   19.680  142.226   27.981  127.476   27.686  110.023   11.252  103.965   11.826 6.058113 16.32403 
1 1 1  -17    8   21 o  232.823   8.8018  629.058   46.894  580.066   66.080  678.762   66.558  221.926   13.046  240.558   12.108 -18.63179 17.79924 
1 1 1  -17    8   22 o   48.273   10.988   28.319   11.886   26.020   16.020   31.135   17.729   46.534   13.932   50.561   14.528 -4.026760 20.12830 
1 1 1  -17    8   23 o  116.613   7.5715  158.405   20.131   0.0000   0.0000  158.405   20.131  ?   ?   116.613   7.5715 0.000000 7.571541 
1 1 1  -17    8   24 o   80.951   13.948   80.673   24.950   0.0000   0.0000   80.673   24.950  ?   ?    80.951   13.948 0.000000 13.94793 
1 1 1  -17    8   25 o  105.954   12.833  136.572   30.537   0.0000   0.0000  136.572   30.537  ?   ?   105.954   12.833 0.000000 12.83320 
1 1 1  -17    8   26 o  100.555   13.174  124.465   29.638   0.0000   0.0000  124.465   29.638  ?   ?   100.555   13.174 0.000000 13.17356 
1 1 1  -17    8   27 o   61.389   15.439   49.028   21.703   0.0000   0.0000   49.028   21.703  ?   ?    61.389   15.439 0.000000 15.43903 
1 1 1  -17    8   28 f   53.148   8.7474   34.306   10.287   0.0000   0.0000   34.306   10.287  ?   ?    53.148   8.7474 0.000000 8.747414 
1 1 1  -17    8   29 o  114.348   7.1872  154.460   18.745   0.0000   0.0000  154.460   18.745  ?   ?   114.348   7.1872 0.000000 7.187224 
1 1 1  -17    8   30 o   17.543   7.7379  -1.4654   6.0772   0.0000   0.0000  -1.4654   6.0772  ?   ?    17.543   7.7379 0.000000 7.737889 
1 1 1  -17    8   31 o   32.998   9.6575   13.550   7.7693   0.0000   0.0000   13.550   7.7693  ?   ?    32.998   9.6575 0.000000 9.657539 
1 1 1  -17    8   32 o   39.153   10.231   19.597   9.2833   0.0000   0.0000   19.597   9.2833  ?   ?    39.153   10.231 0.000000 10.23134 
1 1 1  -17    9    1 o  861.491   29.055  8663.33  572.990  8663.33  572.990   0.0000   0.0000  861.491   29.055  ?   ?  0.000000 29.05488 
1 1 1  -17    9    2 f  462.692   17.224  2473.62  182.374  2473.62  182.374   0.0000   0.0000  462.692   17.224  ?   ?  0.000000 17.22392 
1 1 1  -17    9    3 o  183.704   10.987  389.352   46.059  389.352   46.059   0.0000   0.0000  183.704   10.987  ?   ?  0.000000 10.98702 
1 1 1  -17    9    4 o  348.830   14.340  1404.86  114.425  1404.86  114.425   0.0000   0.0000  348.830   14.340  ?   ?  0.000000 14.33954 
1 1 1  -17    9    5 o  336.117   14.036  1304.77  107.912  1304.77  107.912   0.0000   0.0000  336.117   14.036  ?   ?  0.000000 14.03583 
1 1 1  -17    9    6 o  299.732   13.229  1037.62   90.678  1037.62   90.678   0.0000   0.0000  299.732   13.229  ?   ?  0.000000 13.22947 
1 1 1  -17    9    7 o  221.428   11.665  566.235   59.003  566.235   59.003   0.0000   0.0000  221.428   11.665  ?   ?  0.000000 11.66471 
1 1 1  -17    9    8 o  135.728   10.808  213.428   33.352  213.428   33.352   0.0000   0.0000  135.728   10.808  ?   ?  0.000000 10.80806 
1 1 1  -17    9    9 o  258.121   8.7382  767.015   51.632  774.412   73.481  759.801   72.565  258.795   12.422  256.343   12.385 2.451843 17.54114 
1 1 1  -17    9   10 o  414.263   11.352  1980.43  107.707  2008.44  152.551  1952.59  152.093  415.797   16.034  409.904   16.218 5.893494 22.80583 
1 1 1  -17    9   11 o  150.782   7.6586  262.050   26.386  225.407   37.908  296.488   36.750  139.215   11.995  160.104   10.064 -20.88866 15.65753 
1 1 1  -17    9   12 o  326.070   9.8578  1226.44   73.602  1280.27  104.517  1173.47  103.666  332.172   13.755  317.845   14.264 14.32703 19.81557 
1 1 1  -17    9   13 o  285.827   9.2448  942.246   60.496  972.104   86.021  913.026   85.096  289.460   12.996  280.435   13.274 9.024841 18.57727 
1 1 1  -17    9   14 o  187.565   7.9914  405.644   34.283  398.141   48.930  412.878   48.048  185.216   11.582  188.709   11.156 -3.492691 16.08128 
1 1 1  -17    9   15 o  215.188   12.063  537.752   59.270  537.752   59.270   0.0000   0.0000  215.188   12.063  ?   ?  0.000000 12.06316 
1 1 1  -17    9   16 o   38.245   11.221   17.214   10.478   22.385   15.140   12.461   14.516   43.953   13.622   36.415   13.326 7.537659 19.05619 
1 1 1  -17    9   17 o  180.392   8.1295  375.838   33.532  357.031   47.574  394.406   47.271  175.044   11.927  184.178   11.250 -9.133789 16.39514 
1 1 1  -17    9   18 o   41.525   13.646   19.311   15.020   0.0000   0.0000   19.311   15.020  ?   ?    41.525   13.646 0.000000 13.64559 
1 1 1  -17    9   19 o  146.497   8.0273  248.441   26.856  251.123   38.210  245.824   37.753  146.546   11.465  144.986   11.452 1.560226 16.20448 
1 1 1  -17    9   20 o  176.267   8.2212  359.957   33.129  364.042   47.015  355.929   46.689  176.316   11.698  174.315   11.752 2.001038 16.58190 
1 1 1  -17    9   21 o   66.707   9.3931   52.669   13.967   52.787   19.150   52.535   20.416   65.899   13.137   65.539   14.013 0.3598404 19.20792 
1 1 1  -17    9   22 o  131.147   8.2392  200.432   24.646  182.147   34.092  220.449   35.671  123.791   12.170  136.536   11.503 -12.74424 16.74648 
1 1 1  -17    9   23 f   43.591   10.438   23.178   10.292   0.0000   0.0000   23.178   10.292  ?   ?    43.591   10.438 0.000000 10.43759 
1 1 1  -17    9   24 o  168.584   7.6673  331.518   29.554   0.0000   0.0000  331.518   29.554  ?   ?   168.584   7.6673 0.000000 7.667287 
1 1 1  -17    9   25 o   97.377   7.3439  111.101   16.273   0.0000   0.0000  111.101   16.273  ?   ?    97.377   7.3439 0.000000 7.343950 
1 1 1  -17    9   26 o  107.180   12.745  140.920   30.703   0.0000   0.0000  140.920   30.703  ?   ?   107.180   12.745 0.000000 12.74533 
1 1 1  -17    9   27 o   96.075   13.392  115.350   28.694   0.0000   0.0000  115.350   28.694  ?   ?    96.075   13.392 0.000000 13.39165 
1 1 1  -17    9   28 o  123.502   12.993  190.447   36.235   0.0000   0.0000  190.447   36.235  ?   ?   123.502   12.993 0.000000 12.99272 
1 1 1  -17    9   29 o   58.774   15.605   46.188   21.375   0.0000   0.0000   46.188   21.375  ?   ?    58.774   15.605 0.000000 15.60486 
1 1 1  -17    9   30 o   37.384   9.4610   17.474   8.1137   0.0000   0.0000   17.474   8.1137  ?   ?    37.384   9.4610 0.000000 9.461016 
1 1 1  -17    9   31 o   8.1588   4.1198 -12.0946   3.6753   0.0000   0.0000 -12.0946   3.6753  ?   ?    8.1588   4.1198 0.000000 4.119809 
1 1 1  -17    9   32 o   68.009   7.8973   56.074   12.084   0.0000   0.0000   56.074   12.084  ?   ?    68.009   7.8973 0.000000 7.897350 
1 1 1  -17   10    1 o  172.051   7.4901  340.377   29.471  320.825   42.015  359.316   41.351  166.704   11.056  176.544   10.261 -9.839508 15.08453 
1 1 1  -17   10    2 o  311.877   13.382  1121.93   95.456  1121.93   95.456   0.0000   0.0000  311.877   13.382  ?   ?  0.000000 13.38230 
1 1 1  -17   10    3 o  119.882   10.482  166.473   28.517  166.473   28.517   0.0000   0.0000  119.882   10.482  ?   ?  0.000000 10.48164 
1 1 1  -17   10    4 o  179.770   10.979  373.119   45.029  373.119   45.029   0.0000   0.0000  179.770   10.979  ?   ?  0.000000 10.97873 
1 1 1  -17   10    5 o  102.608   10.603  122.393   24.582  122.393   24.582   0.0000   0.0000  102.608   10.603  ?   ?  0.000000 10.60282 
1 1 1  -17   10    6 o   94.152   11.007  103.406   23.310  103.406   23.310   0.0000   0.0000   94.152   11.007  ?   ?  0.000000 11.00721 
1 1 1  -17   10    7 o  358.568   14.670  1488.01  120.334  1488.01  120.334   0.0000   0.0000  358.568   14.670  ?   ?  0.000000 14.67016 
1 1 1  -17   10    8 f  663.271   23.321  5160.53  354.050  5160.53  354.050   0.0000   0.0000  663.271   23.321  ?   ?  0.000000 23.32120 
1 1 1  -17   10    9 o  646.419   15.928  4844.70  236.030  4896.40  334.520  4793.44  333.078  645.759   22.632  638.826   22.780 6.933716 32.11156 
1 1 1  -17   10   10 o  155.771   7.6006  279.581   27.060  269.866   38.922  288.669   37.646  152.564   11.207  157.929   10.457 -5.365112 15.32794 
1 1 1  -17   10   11 o  308.388   9.5605  1096.52   67.508  1183.93   96.081  1011.30   94.871  319.634   13.141  295.133   14.063 24.50089 19.24664 
1 1 1  -17   10   12 o  136.298   7.6557  214.330   23.824  211.214   34.455  217.185   32.979  134.790   11.253  136.802   10.599 -2.011246 15.45834 
1 1 1  -17   10   13 o  208.090   8.2070  499.191   39.074  476.458   55.682  521.244   54.844  202.616   12.042  212.105   11.320 -9.488541 16.52769 
1 1 1  -17   10   14 o  184.346   7.9900  391.898   33.686  402.663   48.105  381.540   47.186  186.305   11.317  181.316   11.410 4.988632 16.07038 
1 1 1  -17   10   15 o  100.730   7.8801  117.527   18.052  107.326   26.264  126.662   24.853   95.489   12.282  104.184   10.551 -8.694450 16.19187 
1 1 1  -17   10   16 o  193.286   8.2295  431.300   36.381  500.679   52.493  367.167   50.469  207.704   11.064  177.457   12.486 30.24692 16.68278 
1 1 1  -17   10   17 o  266.895   12.927  830.266   78.859   0.0000   0.0000  830.266   78.859  ?   ?   266.895   12.927 0.000000 12.92719 
1 1 1  -17   10   18 o  174.633   8.1321  352.600   32.466  317.077   46.441  386.559   45.406  164.626   12.397  182.252   10.918 -17.62660 16.51896 
1 1 1  -17   10   19 o  156.539   8.0843  283.735   28.913  290.149   41.288  277.563   40.502  157.498   11.515  154.015   11.555 3.482468 16.31323 
1 1 1  -17   10   20 o   92.408   8.2418   99.561   17.276  100.377   24.004   98.683   24.885   92.032   11.637   91.088   12.226 0.9443054 16.87869 
1 1 1  -17   10   21 o   57.150   10.035   39.132   12.668   18.704   17.463   61.818   18.403   41.859   14.699   71.787   11.576 -29.92751 18.71033 
1 1 1  -17   10   22 o   48.040   12.380   28.291   13.719   45.975   22.976   18.493   17.102   60.656   16.212   41.407   14.546 19.24874 21.78122 
1 1 1  -17   10   23 o  115.810   6.3917  155.693   16.903  180.262   34.133  147.710   19.457  122.651   12.306  112.500   7.5887 10.15089 14.45742 
1 1 1  -17   10   24 o   43.361   9.8646   22.978   9.5840   0.0000   0.0000   22.978   9.5840  ?   ?    43.361   9.8646 0.000000 9.864613 
1 1 1  -17   10   25 o  139.617   7.4347  228.050   23.710   0.0000   0.0000  228.050   23.710  ?   ?   139.617   7.4347 0.000000 7.434716 
1 1 1  -17   10   26 o  140.480   7.2826  231.332   23.373   0.0000   0.0000  231.332   23.373  ?   ?   140.480   7.2826 0.000000 7.282625 
1 1 1  -17   10   27 o   49.657   8.9468   30.050   9.8102   0.0000   0.0000   30.050   9.8102  ?   ?    49.657   8.9468 0.000000 8.946813 
1 1 1  -17   10   28 o   84.259   14.465   91.429   26.934   0.0000   0.0000   91.429   26.934  ?   ?    84.259   14.465 0.000000 14.46462 
1 1 1  -17   10   29 o   67.289   14.985   59.787   22.521   0.0000   0.0000   59.787   22.521  ?   ?    67.289   14.985 0.000000 14.98454 
1 1 1  -17   10   30 o   64.356   15.967   56.603   23.444   0.0000   0.0000   56.603   23.444  ?   ?    64.356   15.967 0.000000 15.96748 
1 1 1  -17   10   31 o   44.985   8.9070   25.183   8.8602   0.0000   0.0000   25.183   8.8602  ?   ?    44.985   8.9070 0.000000 8.906974 
1 1 1  -17   11    1 o  227.327   8.0310  594.055   41.787  643.123   59.869  547.447   58.350  236.242   11.086  217.847   11.727 18.39491 16.13753 
1 1 1  -17   11    2 o  464.757   12.106  2487.50  128.869  2455.60  183.141  2518.79  181.368  460.621   17.375  466.617   16.983 -5.996155 24.29665 
1 1 1  -17   11    3 o  645.469   15.718  4810.68  232.581  5020.76  330.005  4603.35  327.843  656.786   21.949  628.486   22.792 28.30011 31.64238 
1 1 1  -17   11    4 o  161.407   7.4537  299.784   27.506  291.311   39.517  307.747   38.309  158.745   10.926  163.258   10.288 -4.513138 15.00716 
1 1 1  -17   11    5 o  321.621   9.5824  1190.44   70.572  1216.65  100.913  1165.36   98.732  324.488   13.596  317.564   13.594 6.924744 19.22593 
1 1 1  -17   11    6 o  129.755   7.2938  193.968   21.609  216.295   31.030  172.947   30.109  136.759   9.9660  122.092   10.871 14.66737 14.74786 
1 1 1  -17   11    7 o  372.161   10.505  1595.84   89.536  1544.27  127.517  1646.00  125.749  365.037   15.272  377.071   14.575 -12.03384 21.11051 
1 1 1  -17   11    8 o  375.902   10.599  1628.98   91.243  1587.00  129.946  1669.81  128.148  369.856   15.360  379.573   14.755 -9.717041 21.29859 
1 1 1  -17   11    9 o  132.204   7.4546  201.504   22.501  192.001   32.524  210.228   31.163  128.567   11.145  134.716   10.166 -6.149200 15.08475 
1 1 1  -17   11   10 o  186.381   7.8906  400.186   33.638  449.451   48.207  353.440   46.959  197.139   10.707  174.571   11.803 22.56885 15.93627 
1 1 1  -17   11   11 o   44.574   9.5918   23.767   9.5106   36.187   14.852   15.134   12.382   54.903   12.125   37.214   12.396 17.68839 17.33964 
1 1 1  -17   11   12 o   69.727   8.3796   56.760   13.126   50.780   19.815   61.436   17.523   64.993   13.730   72.154   10.936 -7.160812 17.55282 
1 1 1  -17   11   13 o  162.039   7.8530  302.849   29.084  287.203   41.991  317.275   40.322  157.173   11.739  165.431   10.689 -8.257614 15.87662 
1 1 1  -17   11   14 o  376.116   15.496  1651.11  133.328  1651.11  133.328   0.0000   0.0000  376.116   15.496  ?   ?  0.000000 15.49639 
1 1 1  -17   11   15 o  270.091   9.1369  842.392   56.491  801.940   80.435  881.767   79.358  262.394   13.416  275.429   12.602 -13.03473 18.40667 
1 1 1  -17   11   16 o   59.584   12.397   42.708   16.382   0.0000   0.0000   42.708   16.382  ?   ?    59.584   12.397 0.000000 12.39723 
1 1 1  -17   11   17 o   64.598   8.9836   49.087   12.944   55.729   19.448   43.803   17.344   68.128   12.925   60.239   12.945 7.888908 18.29284 
1 1 1  -17   11   18 o  192.924   8.3088  430.561   36.661  442.864   52.594  418.934   51.130  194.760   11.836  189.406   11.835 5.353699 16.73744 
1 1 1  -17   11   19 o  124.199   8.1319  179.028   23.026  175.690   32.454  182.412   32.673  122.216   11.727  124.593   11.571 -2.377190 16.47511 
1 1 1  -17   11   20 o   72.931   9.0332   62.628   14.780   71.901   20.500   52.590   21.328   77.530   11.915   65.467   14.585 12.06303 18.83324 
1 1 1  -17   11   21 o   83.218   9.6476   81.764   18.064   76.121   27.940   85.818   23.679   78.350   16.095   84.448   12.618 -6.098145 20.45089 
1 1 1  -17   11   22 o   87.263   9.4509   89.946   18.605  120.755   28.714   67.652   24.425  100.154   12.798   73.876   14.937 26.27749 19.66965 
1 1 1  -17   11   23 o  208.555   6.7848  504.971   32.395  524.852   60.989  497.158   38.235  209.296   12.772  206.378   8.0972 2.917252 15.12269 
1 1 1  -17   11   24 o   92.367   7.4859  100.039   15.715   0.0000   0.0000  100.039   15.715  ?   ?    92.367   7.4859 0.000000 7.485899 
1 1 1  -17   11   25 o  191.637   7.8241  430.460   34.300   0.0000   0.0000  430.460   34.300  ?   ?   191.637   7.8241 0.000000 7.824082 
1 1 1  -17   11   26 o  163.602   7.5294  314.316   28.163   0.0000   0.0000  314.316   28.163  ?   ?   163.602   7.5294 0.000000 7.529410 
1 1 1  -17   11   27 o   46.495   8.9661   26.461   9.2102   0.0000   0.0000   26.461   9.2102  ?   ?    46.495   8.9661 0.000000 8.966051 
1 1 1  -17   11   28 o   88.306   7.1265   92.167   14.304   0.0000   0.0000   92.167   14.304  ?   ?    88.306   7.1265 0.000000 7.126471 
1 1 1  -17   11   29 o   77.437   13.951   77.614   23.854   0.0000   0.0000   77.614   23.854  ?   ?    77.437   13.951 0.000000 13.95054 
1 1 1  -17   11   30 o   29.947   12.064   6.6671   12.725   0.0000   0.0000   6.6671   12.725  ?   ?    29.947   12.064 0.000000 12.06383 
1 1 1  -17   12    1 o  201.396   7.7182  466.378   35.568  495.706   51.295  439.218   49.363  207.335   10.830  195.101   11.082 12.23360 15.49509 
1 1 1  -17   12    2 o  310.801   9.3080  1111.12   66.244  1126.07   94.596  1096.74   92.796  312.328   13.242  308.240   13.163 4.088776 18.67090 
1 1 1  -17   12    3 o  158.741   7.3455  289.956   26.658  291.333   38.359  288.670   37.075  158.788   10.598  158.094   10.286 0.6935272 14.76892 
1 1 1  -17   12    4 o  274.189   8.8014  864.909   55.251  852.971   79.260  876.193   77.059  271.736   12.759  275.504   12.232 -3.767487 17.67504 
1 1 1  -17   12    5 o  361.043   10.269  1501.14   84.909  1472.42  121.219  1528.80  118.972  356.660   14.858  363.564   14.303 -6.904388 20.62360 
1 1 1  -17   12    6 o  159.836   7.5047  294.133   27.422  286.030   39.679  301.542   37.939  157.200   11.082  161.530   10.299 -4.330490 15.12864 
1 1 1  -17   12    7 o  156.584   7.5470  282.387   27.011  272.480   38.784  291.717   37.640  153.373   11.106  158.821   10.395 -5.448135 15.21212 
1 1 1  -17   12    8 o  113.951   7.4671  149.863   19.398  164.492   27.812  136.003   27.070  119.059   10.291  108.057   11.085 11.00182 15.12539 
1 1 1  -17   12    9 o   34.650   10.127   14.079   8.5483   13.535   12.991   14.495   11.352   36.305   12.683   36.186   11.861 0.1190186 17.36546 
1 1 1  -17   12   10 o  269.552   8.9107  837.387   54.987  844.412   78.838  830.733   76.730  269.909   12.778  267.765   12.535 2.143799 17.89953 
1 1 1  -17   12   11 o  241.345   8.5447  671.352   47.201  676.045   67.770  666.931   65.779  241.481   12.282  239.906   11.998 1.575363 17.17038 
1 1 1  -17   12   12 o  618.598   15.454  4451.60  219.153  4443.07  311.096  4460.01  308.776  612.888   22.178  614.240   21.964 -1.351563 31.21361 
1 1 1  -17   12   13 f  237.023   12.425  652.320   67.276  652.320   67.276   0.0000   0.0000  237.023   12.425  ?   ?  0.000000 12.42472 
1 1 1  -17   12   14 o  165.573   7.8000  316.311   29.523  347.198   42.611  287.795   40.943  172.982   10.799  157.307   11.432 15.67494 15.72579 
1 1 1  -17   12   15 o   85.322   11.116   85.647   21.225   0.0000   0.0000   85.647   21.225  ?   ?    85.322   11.116 0.000000 11.11559 
1 1 1  -17   12   16 o  150.592   7.9005  262.055   27.179  248.823   39.390  274.079   37.550  145.981   11.873  153.502   10.738 -7.521301 16.00872 
1 1 1  -17   12   17 o  254.544   9.0274  749.678   52.594  806.139   75.494  696.435   73.312  262.829   12.566  244.040   13.153 18.78935 18.19082 
1 1 1  -17   12   18 o  226.336   8.7683  593.316   45.410  519.347   64.509  665.970   63.933  210.249   13.455  238.865   11.711 -28.61665 17.83751 
1 1 1  -17   12   19 o   36.656   11.274   15.692   10.395   16.455   13.939   14.737   15.601   38.755   13.154   38.401   13.850 0.3533974 19.10085 
1 1 1  -17   12   20 o   86.864   8.4900   88.340   16.691   82.031   23.082   95.254   24.164   82.638   12.580   89.310   12.115 -6.671768 17.46499 
1 1 1  -17   12   21 o  174.453   8.6061  354.851   34.311  399.013   50.273  316.344   46.945  183.575   12.012  163.081   12.656 20.49397 17.44889 
1 1 1  -17   12   22 o   93.062   9.1728  102.150   19.315  114.141   29.466   93.116   25.576   96.868   13.647   87.518   13.155 9.350891 18.95472 
1 1 1  -17   12   23 o   82.591   9.5650   81.120   17.775  110.002   27.353   60.007   23.387   95.090   12.879   69.013   15.194 26.07674 19.91806 
1 1 1  -17   12   24 o  211.246   8.1564  522.918   39.425   0.0000   0.0000  522.918   39.425  ?   ?   211.246   8.1564 0.000000 8.156406 
1 1 1  -17   12   25 f   97.111   7.4666  110.905   16.495   0.0000   0.0000  110.905   16.495  ?   ?    97.111   7.4666 0.000000 7.466562 
1 1 1  -17   12   26 o   52.471   8.4457   33.238   9.8143   0.0000   0.0000   33.238   9.8143  ?   ?    52.471   8.4457 0.000000 8.445679 
1 1 1  -17   12   27 o   34.664   9.5574   14.816   7.8395   0.0000   0.0000   14.816   7.8395  ?   ?    34.664   9.5574 0.000000 9.557412 
1 1 1  -17   12   28 o  107.287   7.0156  135.719   17.160   0.0000   0.0000  135.719   17.160  ?   ?   107.287   7.0156 0.000000 7.015643 
1 1 1  -17   12   29 o   90.797   6.9741   97.646   14.405   0.0000   0.0000   97.646   14.405  ?   ?    90.797   6.9741 0.000000 6.974119 
1 1 1  -17   12   30 o   39.999   14.066   19.613   15.994   0.0000   0.0000   19.613   15.994  ?   ?    39.999   14.066 0.000000 14.06562 
1 1 1  -17   13    1 o  392.187   10.728  1770.67   96.358  1751.16  137.311  1789.59  135.255  389.122   15.423  393.465   15.023 -4.343170 21.53050 
1 1 1  -17   13    2 o  332.659   9.6873  1273.44   73.797  1263.86  105.263  1282.69  103.489  330.715   13.915  333.238   13.575 -2.522552 19.44035 
1 1 1  -17   13    3 o  395.220   10.792  1799.00   97.688  1853.57  139.258  1746.13  137.072  400.236   15.205  388.393   15.426 11.84369 21.65987 
1 1 1  -17   13    4 o   54.156   8.1770   34.454   9.8358   26.424   14.878   40.688   13.109   47.207   13.224   58.643   10.117 -11.43684 16.64963 
1 1 1  -17   13    5 o  386.638   10.699  1722.66   94.743  1778.15  135.359  1669.36  132.656  391.793   15.099  379.553   15.277 12.24002 21.47947 
1 1 1  -17   13    6 o  374.680   10.521  1618.17   90.275  1631.05  129.011  1605.82  126.366  375.080   15.034  372.218   14.839 2.862701 21.12411 
1 1 1  -17   13    7 o  353.643   10.186  1441.68   82.494  1400.77  117.884  1480.94  115.481  347.480   14.833  357.502   14.118 -10.02151 20.47789 
1 1 1  -17   13    8 o  313.770   9.5252  1134.72   68.436  1123.23   97.806  1145.75   95.791  311.250   13.741  314.468   13.318 -3.217682 19.13604 
1 1 1  -17   13    9 o  504.111   13.078  2941.95  151.009  2790.77  214.827  3089.62  212.313  488.178   19.234  514.340   18.034 -26.16251 26.36612 
1 1 1  -17   13   10 o  259.918   8.7789  778.692   52.234  763.003   75.006  793.465   72.784  256.481   12.797  261.710   12.165 -5.228973 17.65657 
1 1 1  -17   13   11 o  322.142   9.7679  1197.52   72.052  1186.36  103.243  1208.12  100.601  319.469   14.132  322.546   13.636 -3.076965 19.63834 
1 1 1  -17   13   12 o   86.212   11.748   87.495   22.616   87.495   22.616   0.0000   0.0000   86.212   11.748  ?   ?  0.000000 11.74829 
1 1 1  -17   13   13 f  292.398   9.3966  987.065   62.904  903.248   90.325  1066.00   87.655  278.404   14.199  303.006   12.647 -24.60272 19.01493 
1 1 1  -17   13   14 o  285.885   13.064  951.078   85.395   0.0000   0.0000  951.078   85.395  ?   ?   285.885   13.064 0.000000 13.06450 
1 1 1  -17   13   15 o  243.832   8.7699  686.730   48.942  656.353   70.292  715.313   68.185  237.292   12.971  248.035   12.027 -10.74310 17.68917 
1 1 1  -17   13   16 o  140.778   7.8486  229.191   25.229  194.037   36.209  262.362   35.173  128.593   12.438  150.199   10.277 -21.60506 16.13439 
1 1 1  -17   13   17 f  267.078   9.1687  826.071   56.053  885.271   80.686  770.849   77.928  275.160   12.827  256.534   13.296 18.62662 18.47474 
1 1 1  -17   13   18 o   72.862   8.9412   62.372   14.622   58.899   20.548   65.935   20.812   69.790   13.329   74.093   12.710 -4.303566 18.41792 
1 1 1  -17   13   19 o   80.691   8.5681   76.298   15.607   87.589   21.920   64.689   22.227   85.844   11.422   72.946   13.797 12.89864 17.91123 
1 1 1  -17   13   20 o  236.897   9.1040  654.148   49.349  656.418   71.513  652.083   68.187  235.096   13.324  234.677   12.722 0.4195404 18.42201 
1 1 1  -17   13   21 o  143.362   8.5801  240.158   28.070  257.417   41.559  225.680   38.063  146.930   12.456  137.627   12.190 9.302933 17.42828 
1 1 1  -17   13   22 f  130.211   8.5327  198.730   25.330  188.958   37.758  206.727   34.156  124.968   13.388  131.685   11.427 -6.717552 17.60199 
1 1 1  -17   13   23 o  163.321   8.6054  313.161   32.105  341.840   47.060  288.191   43.911  168.645   12.256  154.642   12.493 14.00284 17.50082 
1 1 1  -17   13   24 o   46.878   8.3908   26.510   8.6862   38.425   19.591   23.595   9.6908   54.901   15.097   43.835   9.8807 11.06510 18.04325 
1 1 1  -17   13   25 o   49.745   9.0191   30.072   9.9064   0.0000   0.0000   30.072   9.9064  ?   ?    49.745   9.0191 0.000000 9.019098 
1 1 1  -17   13   26 o   73.599   7.4852   64.208   12.454   0.0000   0.0000   64.208   12.454  ?   ?    73.599   7.4852 0.000000 7.485179 
1 1 1  -17   13   27 o   45.167   8.5856   24.920   8.5649   0.0000   0.0000   24.920   8.5649  ?   ?    45.167   8.5856 0.000000 8.585608 
1 1 1  -17   13   28 o   69.913   7.5202   58.278   11.863   0.0000   0.0000   58.278   11.863  ?   ?    69.913   7.5202 0.000000 7.520214 
1 1 1  -17   13   29 o   20.227   8.0725   2.6939   5.6426   0.0000   0.0000   2.6939   5.6426  ?   ?    20.227   8.0725 0.000000 8.072474 
1 1 1  -17   14    1 o  203.568   7.7373  476.641   36.042  498.694   51.807  455.958   50.174  207.882   10.909  198.731   11.057 9.150818 15.53263 
1 1 1  -17   14    2 f  690.523   16.693  5520.05  264.249  5569.47  375.061  5471.34  372.361  689.735   23.756  683.601   23.797 6.134827 33.62505 
1 1 1  -17   14    3 o  266.212   8.6769  815.487   52.883  760.729   75.549  868.093   74.048  256.497   12.890  274.227   11.807 -17.72998 17.47963 
1 1 1  -17   14    4 o  218.066   8.0138  547.223   39.993  553.101   57.546  541.732   55.621  218.777   11.514  216.552   11.243 2.225266 16.09279 
1 1 1  -17   14    5 o  381.652   10.595  1679.13   92.608  1754.09  132.436  1607.42  129.547  389.017   14.878  372.279   15.212 16.73740 21.27772 
1 1 1  -17   14    6 o  376.366   10.554  1633.44   90.974  1632.49  130.123  1634.33  127.239  375.064   15.165  375.381   14.815 -0.3168640 21.20062 
1 1 1  -17   14    7 o   84.286   7.2993   82.256   13.965   76.543   20.706   87.024   18.914   80.650   11.527   86.390   9.7191 -5.740250 15.07724 
1 1 1  -17   14    8 o   76.556   7.4212   68.004   12.861   59.948   19.077   74.715   17.413   71.065   12.146   79.957   9.6976 -8.892700 15.54277 
1 1 1  -17   14    9 o  117.111   7.3178  158.296   19.548  180.261   28.338  138.354   27.000  124.655   10.000  108.953   10.959 15.70174 14.83577 
1 1 1  -17   14   10 o  359.457   10.359  1491.83   85.276  1508.18  122.083  1476.24  119.167  360.067   14.822  356.298   14.621 3.768524 20.81945 
1 1 1  -17   14   11 o  201.919   11.763  473.000   54.214  473.000   54.214   0.0000   0.0000  201.919   11.763  ?   ?  0.000000 11.76299 
1 1 1  -17   14   12 o  393.900   11.074  1794.81   99.900  1702.51  142.895  1883.05  139.718  381.568   16.374  401.870   15.193 -20.30191 22.33710 
1 1 1  -17   14   13 o  267.638   12.573  832.553   76.923   0.0000   0.0000  832.553   76.923  ?   ?   267.638   12.573 0.000000 12.57266 
1 1 1  -17   14   14 o  121.839   7.8787  171.715   21.888  177.869   32.513  166.615   29.600  123.365   11.634  119.503   10.925 3.861771 15.95978 
1 1 1  -17   14   15 o  121.561   7.7043  170.959   21.359  143.142   30.960  196.223   29.505  110.307   12.461  129.882   9.9861 -19.57491 15.96886 
1 1 1  -17   14   16 o   17.315   7.8817  -4.3245   6.8708   1.7147   9.9353  -9.8599   9.5120   25.136   10.451   18.692   8.7708 6.443274 13.64360 
1 1 1  -17   14   17 o   80.577   8.7450   75.970   15.895   93.613   23.175   60.300   21.841   88.921   11.649   70.524   14.004 18.39690 18.21545 
1 1 1  -17   14   18 o  107.679   8.3180  135.011   20.374  134.612   29.271  135.385   28.376  106.575   12.200  107.007   11.761 -0.4319992 16.94603 
1 1 1  -17   14   19 o   41.045   12.180   20.122   12.286   18.642   19.453   21.104   15.847   42.729   15.458   42.836   14.013 -0.1071320 20.86404 
1 1 1  -17   14   20 o   38.467   11.970   17.422   11.677   4.3236   18.653   25.863   14.974   34.434   14.318   46.137   13.380 -11.70348 19.59726 
1 1 1  -17   14   21 o   80.814   9.4233   77.398   17.131  104.713   27.158   59.349   22.076   92.902   13.117   69.123   14.400 23.77805 19.47809 
1 1 1  -17   14   22 o  161.987   8.5620  307.598   31.682  283.663   46.693  328.018   43.128  153.073   13.443  165.886   11.411 -12.81334 17.63249 
1 1 1  -17   14   23 o   46.951   12.079   27.388   13.075   30.040   21.156   25.749   16.632   49.558   16.189   45.846   14.288 3.712105 21.59299 
1 1 1  -17   14   24 o   61.724   7.5733   45.192   10.492   57.476   24.853   42.528   11.574   66.443   16.414   59.519   8.7427 6.923927 18.59712 
1 1 1  -17   14   25 o   99.774   7.3463  117.214   16.685   0.0000   0.0000  117.214   16.685  ?   ?    99.774   7.3463 0.000000 7.346328 
1 1 1  -17   14   26 o   64.221   7.8503   49.239   11.317   0.0000   0.0000   49.239   11.317  ?   ?    64.221   7.8503 0.000000 7.850308 
1 1 1  -17   14   27 o   87.646   7.1587   90.792   14.258   0.0000   0.0000   90.792   14.258  ?   ?    87.646   7.1587 0.000000 7.158694 
1 1 1  -17   14   28 o   35.352   9.2476   15.548   7.5788   0.0000   0.0000   15.548   7.5788  ?   ?    35.352   9.2476 0.000000 9.247563 
1 1 1  -17   15    1 o  196.032   7.5961  442.076   34.072  490.139   49.321  398.201   47.124  206.107   10.473  185.634   11.124 20.47296 15.27863 
1 1 1  -17   15    2 o  555.260   13.868  3560.72  176.520  3649.41  251.164  3474.16  248.139  559.709   19.605  545.974   19.859 13.73462 27.90552 
1 1 1  -17   15    3 o  140.464   7.2580  227.254   23.292  241.443   33.850  214.496   32.098  144.451   10.290  136.099   10.366 8.352203 14.60573 
1 1 1  -17   15    4 o   35.461   10.571   14.650   9.2377   18.462   13.042   10.813   13.086   40.251   12.669   34.379   12.641 5.871555 17.89676 
1 1 1  -17   15    5 o  238.370   8.3192  654.239   45.390  607.384   65.261  698.144   63.174  229.010   12.478  245.800   11.241 -16.78995 16.79462 
1 1 1  -17   15    6 o  207.909   8.0022  497.817   38.069  468.398   54.952  524.966   52.789  201.066   11.976  213.099   10.841 -12.03316 16.15446 
1 1 1  -17   15    7 o  108.071   7.4040  134.893   18.233  118.339   26.676  149.405   24.977  100.558   11.796  113.474   9.6944 -12.91610 15.26842 
1 1 1  -17   15    8 o   72.252   7.7801   60.731   12.684   43.164   19.123   74.528   16.948   59.843   14.162   79.887   9.4362 -20.04372 17.01747 
1 1 1  -17   15    9 o  300.675   9.3385  1042.64   64.291  1039.82   92.443  1045.28   89.471  299.268   13.509  300.188   13.033 -0.9193726 18.77101 
1 1 1  -17   15   10 o  206.496   11.759  494.567   55.435  494.567   55.435   0.0000   0.0000  206.496   11.759  ?   ?  0.000000 11.75905 
1 1 1  -17   15   11 o  283.891   9.1264  929.942   59.318  980.686   85.574  883.010   82.297  290.600   12.877  275.669   13.060 14.93179 18.34080 
1 1 1  -17   15   12 o  240.552   11.931  671.808   65.586   0.0000   0.0000  671.808   65.586  ?   ?   240.552   11.931 0.000000 11.93051 
1 1 1  -17   15   13 o  294.339   9.3768  1000.98   63.190  1034.41   91.076  969.963   87.745  298.006   13.365  288.578   13.299 9.427704 18.85489 
1 1 1  -17   15   14 o  210.524   8.3688  511.914   40.309  454.707   58.804  562.619   55.362  197.290   13.076  220.121   11.006 -22.83078 17.09105 
1 1 1  -17   15   15 o  126.020   7.8443  183.855   22.549  168.550   33.271  196.858   30.667  119.757   12.293  129.948   10.381 -10.19190 16.08999 
1 1 1  -17   15   16 f  252.540   8.9420  738.723   51.687  699.374   74.985  774.343   71.343  244.107   13.452  257.451   12.122 -13.34373 18.10780 
1 1 1  -17   15   17 o  123.317   7.9059  176.510   22.232  151.370   32.274  199.213   30.669  113.013   12.675  130.484   10.337 -17.47123 16.35626 
1 1 1  -17   15   18 o   64.358   10.293   49.440   14.675   49.155   25.393   49.583   17.982   62.922   17.142   63.868   12.729 -0.9457169 21.35090 
1 1 1  -17   15   19 o   82.331   9.0061   79.801   16.721  119.280   25.893   51.561   21.900  100.143   11.487   64.455   15.089 35.68729 18.96369 
1 1 1  -17   15   20 o  204.926   8.7025  490.339   40.790  453.398   59.934  522.212   55.672  194.536   13.524  210.013   11.609 -15.47737 17.82268 
1 1 1  -17   15   21 o   18.603   8.6169  -7.1376   8.7189  -2.9965   17.441  -8.5174   10.067   30.044   13.185   19.845   9.2154 10.19807 16.08641 
1 1 1  -17   15   22 o   49.892   11.505   30.744   12.890   41.998   21.850   24.738   15.963   57.473   15.998   45.064   13.991 12.40935 21.25262 
1 1 1  -17   15   23 o  101.814   8.6997  122.669   20.111  113.727   30.948  129.205   26.459   95.365   14.622  103.407   11.348 -8.041473 18.50850 
1 1 1  -17   15   24 o   66.395   10.728   53.903   15.772   82.125   25.554   36.539   20.045   80.567   14.363   53.298   15.488 27.26918 21.12237 
1 1 1  -17   15   25 o   94.781   7.4220  105.994   15.998   0.0000   0.0000  105.994   15.998  ?   ?    94.781   7.4220 0.000000 7.422004 
1 1 1  -17   15   26 o   72.609   7.4618   62.566   12.244   0.0000   0.0000   62.566   12.244  ?   ?    72.609   7.4618 0.000000 7.461818 
1 1 1  -17   15   27 o   74.476   7.2724   65.858   12.258   0.0000   0.0000   65.858   12.258  ?   ?    74.476   7.2724 0.000000 7.272401 
1 1 1  -17   16    1 o  220.516   7.9647  559.561   40.197  521.708   58.289  593.889   55.508  212.376   12.021  226.838   10.704 -14.46236 16.09666 
1 1 1  -17   16    2 o  150.210   7.1862  259.797   24.674  231.128   35.873  285.537   33.991  141.181   11.175  157.242   9.4736 -16.06070 14.65022 
1 1 1  -17   16    3 o  242.185   8.2518  675.192   45.747  740.733   66.178  615.212   63.308  253.196   11.431  230.600   12.017 22.59622 16.58551 
1 1 1  -17   16    4 o  339.722   9.8503  1330.29   76.632  1312.56  109.840  1347.10  106.967  336.418   14.275  340.975   13.712 -4.557617 19.79393 
1 1 1  -17   16    5 o  106.086   7.4273  129.995   17.949  124.247   25.919  135.292   24.880  103.197   11.132  107.882   10.180 -4.685448 15.08521 
1 1 1  -17   16    6 o  242.731   8.4061  678.734   46.705  664.473   67.260  692.013   64.904  239.480   12.293  244.545   11.611 -5.064331 16.90910 
1 1 1  -17   16    7 o  389.699   10.852  1753.79   96.856  1703.63  138.767  1801.43  135.250  382.464   15.861  393.627   15.016 -11.16333 21.84169 
1 1 1  -17   16    8 o  313.996   9.5722  1137.32   68.822  1098.85   98.976  1173.32   95.762  307.500   14.078  318.040   13.163 -10.53961 19.27303 
1 1 1  -17   16    9 o  324.820   14.105  1226.71  104.777  1226.71  104.777   0.0000   0.0000  324.820   14.105  ?   ?  0.000000 14.10462 
1 1 1  -17   16   10 o  274.599   8.9485  869.870   56.256  906.626   81.204  835.951   78.007  279.447   12.709  268.309   12.719 11.13809 17.98012 
1 1 1  -17   16   11 o   36.725   11.672   15.331   11.047   0.0000   0.0000   15.331   11.047  ?   ?    36.725   11.672 0.000000 11.67202 
1 1 1  -17   16   12 o  320.390   9.7669  1186.50   71.652  1200.26  103.341  1173.76   99.435  320.808   14.086  317.387   13.698 3.420776 19.64853 
1 1 1  -17   16   13 o  294.588   9.3880  1003.21   63.319  1030.19   91.687  978.611   87.549  297.196   13.493  289.747   13.215 7.448303 18.88646 
1 1 1  -17   16   14 o  255.105   8.8573  752.580   51.720  778.929   75.453  729.227   71.033  258.318   12.781  250.044   12.431 8.274017 17.82960 
1 1 1  -17   16   15 o  167.328   7.9131  323.895   30.268  336.721   44.723  313.055   41.115  169.749   11.562  163.794   11.014 5.954376 15.96810 
1 1 1  -17   16   16 o   55.002   9.1221   35.960   11.099   39.126   15.916   32.963   15.486   56.765   12.564   52.044   13.015 4.720329 18.08956 
1 1 1  -17   16   17 o   54.923   10.836   36.385   13.158   57.294   23.286   26.577   15.949   68.199   15.275   47.017   13.858 21.18237 20.62387 
1 1 1  -17   16   18 o   84.345   8.8966   83.603   16.943   84.155   28.509   83.302   21.067   82.649   15.619   83.577   11.284 -0.9272537 19.26872 
1 1 1  -17   16   19 o  211.594   8.6847  522.244   42.037  565.692   62.848  487.069   56.549  218.166   12.620  202.610   12.232 15.55595 17.57511 
1 1 1  -17   16   20 o   82.682   8.6444   80.604   16.143  109.212   25.972   62.592   20.608   95.219   12.176   71.433   13.066 23.78604 17.85980 
1 1 1  -17   16   21 o   90.480   8.6346   96.593   17.693  108.112   27.908   88.852   22.878   94.037   13.318   85.624   11.983 8.412605 17.91561 
1 1 1  -17   16   22 o  117.081   8.5195  161.535   22.710  155.913   35.843  165.306   29.354  112.347   14.236  117.380   11.038 -5.033493 18.01402 
1 1 1  -17   16   23 o   32.645   14.087   0.5149   19.213   0.5149   19.213   0.0000   0.0000   32.645   14.087  ?   ?  0.000000 14.08685 
1 1 1  -17   16   24 o   48.280   11.866   29.296   13.039   29.215   22.186   29.339   16.115   48.651   16.593   48.066   13.863 0.5854568 21.62229 
1 1 1  -17   16   25 o   79.256   7.5012   74.387   13.467   0.0000   0.0000   74.387   13.467  ?   ?    79.256   7.5012 0.000000 7.501218 
1 1 1  -17   16   26 o   49.365   8.8878   29.774   9.6881   0.0000   0.0000   29.774   9.6881  ?   ?    49.365   8.8878 0.000000 8.887814 
1 1 1  -17   17    1 o  406.547   11.016  1906.37  102.571  1860.22  146.981  1950.18  143.207  400.193   16.054  410.027   15.262 -9.834595 22.15065 
1 1 1  -17   17    2 o  157.241   7.2686  284.724   26.130  264.829   37.993  302.581   35.995  151.163   11.040  161.816   9.7485 -10.65244 14.72789 
1 1 1  -17   17    3 o  110.849   7.1514  141.789   18.076  152.148   26.843  133.194   24.450  114.445   10.343  107.057   10.081 7.388138 14.44328 
1 1 1  -17   17    4 o  207.042   7.8171  493.627   37.036  506.094   53.674  482.297   51.169  209.133   11.237  204.188   10.972 4.944824 15.70486 
1 1 1  -17   17    5 o  401.925   10.951  1865.28  100.812  1948.59  144.342  1785.94  140.861  409.355   15.409  391.760   15.716 17.59482 22.00993 
1 1 1  -17   17    6 o  343.194   9.9360  1358.86   78.089  1408.35  112.305  1312.53  108.656  348.258   14.096  336.173   14.131 12.08548 19.95926 
1 1 1  -17   17    7 o   32.406   10.280   11.897   8.5721   13.265   13.179   10.894   11.285   36.191   12.765   33.139   11.800 3.052361 17.38290 
1 1 1  -17   17    8 o  288.668   13.304  967.835   87.806  967.835   87.806   0.0000   0.0000  288.668   13.304  ?   ?  0.000000 13.30441 
1 1 1  -17   17    9 o  224.873   8.2419  583.048   42.416  631.971   61.562  538.837   58.523  233.484   11.537  215.472   11.894 18.01236 16.57025 
1 1 1  -17   17   10 o  122.137   10.412  173.558   28.876   0.0000   0.0000  173.558   28.876  ?   ?   122.137   10.412 0.000000 10.41238 
1 1 1  -17   17   11 o  260.844   8.7991  785.477   52.541  817.351   76.061  756.388   72.663  265.123   12.550  255.047   12.465 10.07620 17.68885 
1 1 1  -17   17   12 o  182.494   7.9565  384.507   33.207  373.776   48.624  393.887   45.458  179.125   11.909  184.155   10.815 -5.030426 16.08706 
1 1 1  -17   17   13 o  197.053   8.1219  448.667   36.611  452.984   53.708  444.920   50.037  197.092   11.943  195.522   11.210 1.569824 16.38020 
1 1 1  -17   17   14 o   85.050   8.0453   84.231   15.500  111.259   23.367   62.995   20.712   97.359   10.643   72.432   12.949 24.92718 16.76125 
1 1 1  -17   17   15 o  112.851   7.8541  147.827   20.192  180.644   30.608  122.541   26.868  124.146   10.864  101.866   11.719 22.28066 15.98003 
1 1 1  -17   17   16 o  143.103   8.0464  237.761   26.290  216.563   40.293  253.475   34.693  135.095   13.178  147.170   10.349 -12.07458 16.75578 
1 1 1  -17   17   17 o   37.745   11.391   16.869   10.677   37.955   20.919   9.4399   12.417   55.543   15.723   32.582   12.249 22.96113 19.93085 
1 1 1  -17   17   18 o   34.902   11.140   14.082   10.054   9.3794   20.955   15.488   11.459   38.481   15.488   36.714   11.910 1.767036 19.53773 
1 1 1  -17   17   19 o   75.516   8.8350   67.413   15.006   59.481   26.322   71.233   18.265   68.499   16.874   77.158   10.607 -8.658691 19.93082 
1 1 1  -17   17   20 o  113.115   8.1761  150.009   21.058  180.536   32.605  128.161   27.583  122.770   11.727  103.215   11.873 19.55476 16.68838 
1 1 1  -17   17   21 o  124.149   8.1971  180.983   23.199  209.395   35.789  160.395   30.466  131.865   11.970  115.427   11.674 16.43819 16.71970 
1 1 1  -17   17   22 o  105.290   8.5800  131.089   20.530  118.415   33.258  138.892   26.096   96.790   15.513  107.493   10.733 -10.70313 18.86402 
1 1 1  -17   17   23 o   68.191   9.5943   56.156   14.584   68.580   24.373   49.227   18.202   73.109   15.045   62.461   13.130 10.64788 19.96806 
1 1 1  -17   17   24 o   84.358   9.0577   85.264   17.242   82.060   28.656   87.081   21.587   79.136   16.338   84.196   11.483 -5.060585 19.96945 
1 1 1  -17   17   25 o   96.923   7.1533  110.736   15.782   0.0000   0.0000  110.736   15.782  ?   ?    96.923   7.1533 0.000000 7.153323 
1 1 1  -17   18    1 o  236.010   8.1320  641.332   43.932  646.971   64.092  636.336   60.336  236.453   11.862  234.608   11.251 1.844803 16.34916 
1 1 1  -17   18    2 o  345.246   14.354  1383.26  113.356  1383.26  113.356   0.0000   0.0000  345.246   14.354  ?   ?  0.000000 14.35371 
1 1 1  -17   18    3 o  210.153   7.8290  508.603   37.651  495.335   54.743  520.514   51.868  206.811   11.593  212.177   10.698 -5.366013 15.77488 
1 1 1  -17   18    4 o  196.387   7.7242  444.245   34.707  432.277   50.649  454.839   47.654  193.145   11.491  198.308   10.520 -5.163940 15.57922 
1 1 1  -17   18    5 o  118.592   7.1394  162.266   19.320  178.189   28.873  149.357   25.997  123.886   10.258  113.371   10.109 10.51494 14.40210 
1 1 1  -17   18    6 o  201.834   7.8451  469.376   36.230  488.957   52.895  452.071   49.725  205.446   11.274  197.569   11.023 7.877823 15.76719 
1 1 1  -17   18    7 o  182.100   11.347  384.679   47.132  384.679   47.132   0.0000   0.0000  182.100   11.347  ?   ?  0.000000 11.34669 
1 1 1  -17   18    8 o   71.772   7.8338   59.988   12.680   38.461   19.346   76.202   16.790   56.478   14.775   80.785   9.2316 -24.30692 17.42207 
1 1 1  -17   18    9 o  237.721   8.4323  651.943   45.880  625.175   66.899  675.713   63.042  231.850   12.634  241.378   11.425 -9.527145 17.03427 
1 1 1  -17   18   10 o  111.077   7.4133  142.652   18.769  152.154   28.002  134.901   25.291  114.195   10.826  107.546   10.387 6.649231 15.00318 
1 1 1  -17   18   11 o   70.491   8.2259   58.048   13.043   70.504   19.162   47.294   17.805   77.253   11.141   62.691   12.822 14.56236 16.98615 
1 1 1  -17   18   12 o  170.003   7.7977  333.901   30.309  331.328   44.434  336.140   41.447  168.551   11.570  169.988   10.690 -1.437119 15.75249 
1 1 1  -17   18   13 o  138.385   7.7897  221.648   24.612  206.499   36.245  234.611   33.528  132.654   12.050  141.868   10.381 -9.214233 15.90501 
1 1 1  -17   18   14 o  149.068   7.8229  257.373   26.640  262.687   39.210  252.817   36.306  149.712   11.513  147.039   10.847 2.673294 15.81799 
1 1 1  -17   18   15 o  169.550   8.1117  333.468   31.438  303.774   46.968  357.569   42.314  160.349   12.886  174.861   10.606 -14.51144 16.68896 
1 1 1  -17   18   16 o   86.074   8.6820   86.867   16.897   60.309   25.061  109.004   22.881   69.700   16.020   96.047   10.566 -26.34713 19.19099 
1 1 1  -17   18   17 o  267.665   9.2965  836.182   56.957  834.318   84.075  837.763   77.433  264.455   13.917  265.841   12.743 -1.386566 18.86983 
1 1 1  -17   18   18 o  247.182   8.9815  714.089   50.809  809.737   75.765  635.919   68.494  260.754   12.713  230.816   12.997 29.93813 18.18091 
1 1 1  -17   18   19 o   85.557   8.6711   86.349   16.772   93.334   28.265   82.553   20.838   86.837   14.724   82.840   11.264 3.997047 18.53862 
1 1 1  -17   18   20 o  162.796   8.2878  310.578   30.828  307.582   47.372  312.779   40.603  159.451   13.074  162.040   10.995 -2.588272 17.08324 
1 1 1  -17   18   21 o   42.133   10.784   21.918   10.459   33.557   18.574   16.514   12.656   51.533   14.889   37.687   12.532 13.84623 19.46106 
1 1 1  -17   18   22 o   73.480   9.4581   64.885   15.563  110.912   27.403   42.971   18.908   94.738   12.957   57.974   14.314 36.76472 19.30721 
1 1 1  -17   18   23 o  153.500   8.4315  278.717   29.556  326.804   46.143  245.263   38.487  163.380   12.413  141.763   11.954 21.61697 17.23300 
1 1 1  -17   18   24 o  122.879   8.4418  179.201   23.635  193.533   37.830  170.024   30.271  124.562   13.462  118.088   11.320 6.473335 17.58895 
1 1 1  -17   18   25 o   42.923   11.183   23.204   11.113   13.279   21.530   26.809   12.975   39.365   15.749   45.918   12.143 -6.553448 19.88639 
1 1 1  -17   19    1 o  162.835   7.2270  305.380   26.910  316.366   39.824  296.148   36.506  165.303   10.564  159.997   10.003 5.306412 14.54881 
1 1 1  -17   19    2 o   63.004   7.6033   46.303   10.760   45.663   15.881   46.847   14.630   61.897   11.619   62.903   10.516 -1.006321 15.67102 
1 1 1  -17   19    3 o  200.504   7.7008  463.061   35.331  461.386   51.858  464.512   48.265  199.566   11.382  200.393   10.543 -0.8270721 15.51534 
1 1 1  -17   19    4 o  178.268   7.4319  366.094   30.305  426.572   44.644  314.411   41.270  192.056   10.176  164.669   10.996 27.38712 14.98210 
1 1 1  -17   19    5 o  194.646   7.7594  436.585   34.554  404.177   50.535  465.040   47.354  186.595   11.876  200.496   10.338 -13.90097 15.74469 
1 1 1  -17   19    6 o  359.642   14.833  1506.35  122.026  1506.35  122.026   0.0000   0.0000  359.642   14.833  ?   ?  0.000000 14.83253 
1 1 1  -17   19    7 o  229.802   8.2244  608.936   43.257  616.125   63.163  602.586   59.364  230.388   12.001  227.977   11.395 2.411133 16.54863 
1 1 1  -17   19    8 o  127.691   7.3351  188.254   21.381  187.894   31.993  188.545   28.742  126.978   11.102  127.409   9.9187 -0.4316711 14.88770 
1 1 1  -17   19    9 o  266.844   8.7949  822.021   53.727  871.177   78.357  778.403   73.810  273.728   12.520  258.724   12.481 15.00458 17.67883 
1 1 1  -17   19   10 f  114.656   7.3510  152.002   19.220  175.492   28.955  133.500   25.697  122.735   10.388  106.887   10.628 15.84838 14.86178 
1 1 1  -17   19   11 o   92.201   7.4855   98.605   15.686   94.074   23.751  102.110   20.890   89.228   11.908   93.432   9.9036 -4.204674 15.48843 
1 1 1  -17   19   12 o  312.383   9.7825  1131.35   69.968  993.206  100.964  1259.00   97.053  290.322   15.223  328.181   12.925 -37.85843 19.97029 
1 1 1  -17   19   13 o  180.307   8.0267  376.412   33.095  346.727   48.343  402.594   45.401  171.851   12.353  185.773   10.706 -13.92137 16.34705 
1 1 1  -17   19   14 f  260.367   9.0503  787.343   53.937  767.877   79.393  804.029   73.505  255.020   13.630  261.681   12.287 -6.661041 18.35074 
1 1 1  -17   19   15 o   39.208   11.744   18.261   11.382   32.534   19.385   10.752   14.060   51.755   15.284   34.671   13.034 17.08317 20.08718 
1 1 1  -17   19   16 o  189.396   8.2876  417.401   35.896  418.475   53.444  416.519   48.452  187.880   12.479  188.001   11.294 -0.1205139 16.83135 
1 1 1  -17   19   17 o  227.139   8.7495  602.289   45.474  631.175   67.866  578.753   61.260  230.100   12.918  220.802   12.149 9.298141 17.73334 
1 1 1  -17   19   18 o  117.791   8.2465  162.503   22.127  164.365   34.595  161.214   28.785  116.590   13.174  116.400   10.915 0.1897812 17.10814 
1 1 1  -17   19   19 o  208.627   8.6952  510.336   41.495  531.123   62.640  494.081   55.392  209.913   13.082  203.270   11.940 6.642990 17.71144 
1 1 1  -17   19   20 o   58.525   17.240   44.100   24.691   44.100   24.691   0.0000   0.0000   58.525   17.240  ?   ?  0.000000 17.24047 
1 1 1  -17   19   21 o  102.799   13.956  131.411   32.039  131.411   32.039   0.0000   0.0000  102.799   13.956  ?   ?  0.000000 13.95569 
1 1 1  -17   19   22 o   61.205   16.972   49.461   24.644   49.461   24.644   0.0000   0.0000   61.205   16.972  ?   ?  0.000000 16.97232 
1 1 1  -17   19   23 o   88.468   15.574  100.915   30.432  100.915   30.432   0.0000   0.0000   88.468   15.574  ?   ?  0.000000 15.57352 
1 1 1  -17   19   24 o   70.108   16.804   65.807   26.655   65.807   26.655   0.0000   0.0000   70.108   16.804  ?   ?  0.000000 16.80383 
1 1 1  -17   19   25 o   44.650   16.131   23.993   21.174   23.993   21.174   0.0000   0.0000   44.650   16.131  ?   ?  0.000000 16.13086 
1 1 1  -17   20    1 o  324.210   9.4535  1212.10   70.186  1276.00  101.867  1154.36   96.841  331.650   13.426  315.421   13.423 16.22913 18.98553 
1 1 1  -17   20    2 o  316.258   9.4134  1153.50   68.172  1117.58   98.930  1185.98   94.072  310.155   13.950  319.841   12.856 -9.686523 18.97038 
1 1 1  -17   20    3 o  109.047   7.0416  137.281   17.509  153.542   26.538  124.746   23.300  114.932   10.177  103.541   9.9379 11.39068 14.22449 
1 1 1  -17   20    4 o  222.488   7.9893  570.450   40.683  566.656   59.576  573.765   55.689  221.048   11.799  222.614   10.946 -1.565430 16.09464 
1 1 1  -17   20    5 o  289.435   13.189  973.479   87.279  973.479   87.279   0.0000   0.0000  289.435   13.189  ?   ?  0.000000 13.18869 
1 1 1  -17   20    6 o  153.803   7.3655  272.820   25.894  248.539   38.470  292.935   35.014  146.104   11.580  159.045   9.6487 -12.94139 15.07333 
1 1 1  -17   20    7 o  240.524   8.3352  667.403   45.890  668.310   66.979  666.601   63.000  239.804   12.224  239.685   11.499 0.1188507 16.78272 
1 1 1  -17   20    8 o  193.923   7.8014  433.850   34.611  462.708   51.097  409.385   47.048  199.605   11.212  187.766   10.978 11.83859 15.69139 
1 1 1  -17   20    9 o  126.926   7.3520  186.165   21.301  184.159   32.058  187.751   28.502  125.558   11.257  127.060   9.8624 -1.502289 14.96609 
1 1 1  -17   20   10 o   29.374   9.6748   9.5377   7.5488   2.0911   12.708   13.598   9.3837   28.335   11.803   34.379   10.735 -6.044300 15.95515 
1 1 1  -17   20   11 o  286.642   9.2671  951.794   60.815  892.682   88.271  1005.21   83.906  275.723   14.011  293.326   12.507 -17.60300 18.78097 
1 1 1  -17   20   12 o   85.939   8.1107   86.106   15.790   77.921   22.621   93.884   22.051   80.721   12.639   89.166   11.022 -8.445236 16.76961 
1 1 1  -17   20   13 o  210.106   8.3803  512.062   40.283  513.830   59.953  510.606   54.391  208.934   12.575  208.758   11.409 0.1756439 16.97930 
1 1 1  -17   20   14 o   57.120   11.461   39.525   14.485   67.862   23.817   22.892   18.247   74.462   14.474   44.925   15.050 29.53632 20.88021 
1 1 1  -17   20   15 o   69.793   9.9634   57.972   15.489   81.159   25.270   44.018   19.603   81.592   14.015   59.636   14.485 21.95596 20.15532 
1 1 1  -17   20   16 o   28.020   10.881   6.0049   10.008   10.681   15.688   2.7956   12.997   35.588   13.676   28.769   11.957 6.819323 18.16546 
1 1 1  -17   20   17 o   82.336   8.7531   80.011   16.269  107.004   25.439   61.333   21.162   94.263   12.047   70.503   13.586 23.76044 18.15784 
1 1 1  -17   20   18 o   82.826   9.0688   81.301   16.938   99.709   27.829   70.468   21.348   90.005   13.938   75.838   12.730 14.16701 18.87588 
1 1 1  -17   20   19 f   83.555   15.349   88.038   28.317   88.038   28.317   0.0000   0.0000   83.555   15.349  ?   ?  0.000000 15.34883 
1 1 1  -17   20   20 o   18.572   9.1528 -28.7749   13.889 -28.7749   13.889   0.0000   0.0000   18.572   9.1528  ?   ?  0.000000 9.152822 
1 1 1  -17   20   21 o   79.926   14.704   81.232   25.949   81.232   25.949   0.0000   0.0000   79.926   14.704  ?   ?  0.000000 14.70410 
1 1 1  -17   20   22 o   56.908   16.338   42.475   22.432   42.475   22.432   0.0000   0.0000   56.908   16.338  ?   ?  0.000000 16.33835 
1 1 1  -17   20   23 o   56.835   17.037   42.942   23.947   42.942   23.947   0.0000   0.0000   56.835   17.037  ?   ?  0.000000 17.03748 
1 1 1  -17   20   24 o   47.039   16.855   27.202   23.063   27.202   23.063   0.0000   0.0000   47.039   16.855  ?   ?  0.000000 16.85498 
1 1 1  -17   20   25 o   86.091   16.386   99.556   31.159   99.556   31.159   0.0000   0.0000   86.091   16.386  ?   ?  0.000000 16.38629 
1 1 1  -17   21    1 o  267.770   11.781  830.492   72.138   0.0000   0.0000  830.492   72.138  ?   ?   267.770   11.781 0.000000 11.78061 
1 1 1  -17   21    2 o  130.989   9.5223  198.847   28.399   0.0000   0.0000  198.847   28.399  ?   ?   130.989   9.5223 0.000000 9.522250 
1 1 1  -17   21    3 o  288.671   8.9286  961.186   59.015  980.778   86.302  943.977   80.881  290.592   12.988  285.244   12.399 5.348145 17.95576 
1 1 1  -17   21    4 o  134.701   10.649  210.916   32.617  210.916   32.617   0.0000   0.0000  134.701   10.649  ?   ?  0.000000 10.64914 
1 1 1  -17   21    5 o  153.624   7.3055  272.198   25.654  283.727   38.429  262.930   34.457  156.289   10.792  150.561   10.040 5.727600 14.74045 
1 1 1  -17   21    6 o  294.608   9.0834  1002.19   61.273  1043.47   89.314  965.493   84.218  299.467   13.041  288.124   12.782 11.34262 18.26082 
1 1 1  -17   21    7 o   87.227   9.8235   88.998   19.302   0.0000   0.0000   88.998   19.302  ?   ?    87.227   9.8235 0.000000 9.823503 
1 1 1  -17   21    8 o  225.057   8.1685  584.928   42.074  586.049   62.039  583.974   57.252  224.277   12.111  224.148   11.177 0.1296234 16.48077 
1 1 1  -17   21    9 o  241.537   8.4352  674.382   46.635  681.262   68.726  668.511   63.488  241.578   12.452  239.589   11.594 1.988510 17.01350 
1 1 1  -17   21   10 o  252.832   8.6953  739.959   50.323  700.729   73.854  773.959   68.755  244.459   13.228  257.580   11.674 -13.12115 17.64252 
1 1 1  -17   21   11 o   54.736   8.9993   35.588   10.900   38.363   16.387   33.386   14.598   56.146   12.990   52.422   12.351 3.723198 17.92472 
1 1 1  -17   21   12 o  132.079   7.7457  202.446   23.350  198.139   35.563  205.710   30.957  129.518   12.118  132.533   10.269 -3.015121 15.88417 
1 1 1  -17   21   13 o  124.785   7.8625  181.075   22.377  211.018   34.876  160.123   29.174  133.710   11.489  116.481   11.058 17.22919 15.94637 
1 1 1  -17   21   14 o   90.454   8.2074   95.752   16.834   81.883   27.194  104.367   21.434   81.596   15.094   93.989   10.106 -12.39346 18.16490 
1 1 1  -17   21   15 o   59.244   9.7951   42.091   12.839   27.787   23.127   48.463   15.435   49.282   16.938   63.338   11.031 -14.05583 20.21326 
1 1 1  -17   21   16 f  172.243   8.1026  346.267   31.904  350.972   48.239  342.609   42.535  171.402   12.360  170.070   10.968 1.332397 16.52488 
1 1 1  -17   21   17 o   88.225   8.4917   91.756   16.963   85.320   26.247   96.371   22.228   82.999   14.311   89.606   11.055 -6.606735 18.08398 
1 1 1  -17   21   18 o  129.564   13.048  204.193   38.228  204.193   38.228   0.0000   0.0000  129.564   13.048  ?   ?  0.000000 13.04819 
1 1 1  -17   21   19 o  111.302   14.122  153.561   35.222  153.561   35.222   0.0000   0.0000  111.302   14.122  ?   ?  0.000000 14.12167 
1 1 1  -17   21   20 o   44.369   16.432   21.396   22.179   21.396   22.179   0.0000   0.0000   44.369   16.432  ?   ?  0.000000 16.43180 
1 1 1  -17   21   21 o   91.647   14.519  106.350   29.488  106.350   29.488   0.0000   0.0000   91.647   14.519  ?   ?  0.000000 14.51860 
1 1 1  -17   21   22 o   58.158   16.332   44.693   22.666   44.693   22.666   0.0000   0.0000   58.158   16.332  ?   ?  0.000000 16.33230 
1 1 1  -17   21   23 o   35.906   14.762   8.4451   19.522   8.4451   19.522   0.0000   0.0000   35.906   14.762  ?   ?  0.000000 14.76208 
1 1 1  -17   21   24 o   32.039   13.827   1.6972   18.512   1.6972   18.512   0.0000   0.0000   32.039   13.827  ?   ?  0.000000 13.82657 
1 1 1  -17   22    1 o   92.325   9.3884   99.284   19.594   0.0000   0.0000   99.284   19.594  ?   ?    92.325   9.3884 0.000000 9.388417 
1 1 1  -17   22    2 o  297.737   12.521  1029.17   85.270   0.0000   0.0000  1029.17   85.270  ?   ?   297.737   12.521 0.000000 12.52093 
1 1 1  -17   22    4 o  189.071   10.238  414.256   44.208   0.0000   0.0000  414.256   44.208  ?   ?   189.071   10.238 0.000000 10.23765 
1 1 1  -17   22    5 o   86.954   7.2510   87.634   14.323   92.940   22.294   83.906   18.690   88.918   11.184   84.675   9.8096 4.242897 14.87636 
1 1 1  -17   22    6 o   39.769   11.263   18.809   10.732   0.0000   0.0000   18.809   10.732  ?   ?    39.769   11.263 0.000000 11.26270 
1 1 1  -17   22    7 o  129.386   7.1947  193.436   21.256  205.746   32.242  183.973   28.269  132.829   10.678  125.717   9.8885 7.112206 14.55362 
1 1 1  -17   22    8 o  339.256   9.8529  1334.08   76.548  1438.21  111.513  1241.29  105.267  350.341   13.912  325.313   14.149 25.02750 19.84315 
1 1 1  -17   22    9 o  348.088   10.235  1407.55   81.586  1303.53  118.605  1500.98  112.405  332.036   15.626  357.573   13.738 -25.53799 20.80630 
1 1 1  -17   22   10 o  186.139   7.8344  401.162   33.356  406.244   49.598  396.965   45.070  186.187   11.679  184.362   10.710 1.825012 15.84638 
1 1 1  -17   22   11 o   70.673   8.9019   58.836   14.103   86.320   24.073   44.475   17.402   84.834   12.774   60.408   12.955 24.42612 18.19377 
1 1 1  -17   22   12 o  129.921   7.6896  196.150   22.800  208.614   35.779  187.629   29.585  132.778   11.880  126.372   10.301 6.405952 15.72421 
1 1 1  -17   22   13 o  134.510   7.7869  210.534   23.909  253.619   38.090  182.521   30.713  146.467   11.435  124.306   10.888 22.16096 15.78905 
1 1 1  -17   22   14 o   57.767   9.6002   40.004   12.267   48.643   21.131   35.613   15.066   62.435   14.960   53.800   12.461 8.634750 19.46957 
1 1 1  -17   22   15 o  100.691   7.9888  118.742   18.290  104.152   30.564  126.881   22.828   91.804   15.043  103.589   9.7267 -11.78506 17.91398 
1 1 1  -17   22   16 o   29.046   10.549   8.3561   9.0713   18.744   17.374   4.4633   10.636   41.401   14.651   27.431   11.037 13.97011 18.34266 
1 1 1  -17   22   17 o  115.459   7.9269  156.426   20.854  133.423   32.749  172.115   27.046  104.005   14.098  120.382   9.8876 -16.37635 17.21989 
1 1 1  -17   22   18 o   18.107   8.9043 -25.9350   12.908 -25.9350   12.908   0.0000   0.0000   18.107   8.9043  ?   ?  0.000000 8.904288 
1 1 1  -17   22   19 o   43.943   16.042   21.362   21.016   21.362   21.016   0.0000   0.0000   43.943   16.042  ?   ?  0.000000 16.04191 
1 1 1  -17   22   20 o  117.438   14.351  172.953   37.833  172.953   37.833   0.0000   0.0000  117.438   14.351  ?   ?  0.000000 14.35074 
1 1 1  -17   22   21 o   97.530   14.653  120.838   31.749  120.838   31.749   0.0000   0.0000   97.530   14.653  ?   ?  0.000000 14.65253 
1 1 1  -17   22   22 o   63.792   16.817   54.778   24.938   54.778   24.938   0.0000   0.0000   63.792   16.817  ?   ?  0.000000 16.81721 
1 1 1  -17   22   23 o   31.200   13.600  -0.0009   18.284  -0.0009   18.284   0.0000   0.0000   31.200   13.600  ?   ?  0.000000 13.60048 
1 1 1  -17   23    1 o  156.630   7.1515  282.879   25.611  269.162   38.436  293.832   34.346  152.136   11.097  159.294   9.4480 -7.158127 14.57411 
1 1 1  -17   23    3 o  167.193   9.9141  324.082   37.828   0.0000   0.0000  324.082   37.828  ?   ?   167.193   9.9141 0.000000 9.914057 
1 1 1  -17   23    4 o  186.294   10.222  402.631   43.487   0.0000   0.0000  402.631   43.487  ?   ?   186.294   10.222 0.000000 10.22191 
1 1 1  -17   23    5 o   93.120   9.6157  101.305   20.232   0.0000   0.0000  101.305   20.232  ?   ?    93.120   9.6157 0.000000 9.615746 
1 1 1  -17   23    6 o   46.099   8.8889   25.373   9.0532   32.116   13.974   20.496   11.885   51.537   12.045   41.491   11.886 10.04647 16.92223 
1 1 1  -17   23    7 o  186.378   7.5307  401.386   32.110  460.195   48.018  353.817   43.186  198.833   10.572  174.194   10.869 24.63918 15.16260 
1 1 1  -17   23    8 o  130.324   7.3488  196.633   21.866  170.043   32.904  217.665   29.263  120.101   12.116  136.721   9.3936 -16.61990 15.33114 
1 1 1  -17   23    9 o   52.851   8.8807   33.232   10.378   51.238   15.844   19.700   13.736   65.459   10.944   41.178   13.006 24.28070 16.99845 
1 1 1  -17   23   10 o   85.334   8.1437   85.109   15.738   80.588   26.819   87.483   19.436   81.223   14.955   86.106   10.034 -4.883156 18.00905 
1 1 1  -17   23   11 o   78.951   8.5043   73.182   15.150   98.667   26.903   61.348   18.333   90.451   13.377   71.450   11.589 19.00088 17.69911 
1 1 1  -17   23   12 o   75.270   8.1271   66.537   13.802   67.095   22.777   66.213   17.349   73.985   13.941   74.515   10.443 -0.5303192 17.41817 
1 1 1  -17   23   13 o   18.010   8.1643  -4.0877   7.2792  -7.3837   16.635  -3.3070   8.0954   27.664   12.460   19.638   8.7803 8.025902 15.24268 
1 1 1  -17   23   14 o  164.000   10.388  317.727   38.855   0.0000   0.0000  317.727   38.855  ?   ?   164.000   10.388 0.000000 10.38828 
1 1 1  -17   23   15 o   28.059   10.137   7.8585   8.3629   12.574   18.689   6.6779   9.3514   38.384   14.879   27.868   10.595 10.51580 18.26634 
1 1 1  -17   23   16 o   39.612   10.675   19.247   9.9114   35.356   20.133   14.094   11.387   52.957   15.560   35.251   11.889 17.70526 19.58182 
1 1 1  -17   23   17 f   94.917   7.9299  106.145   17.097  118.698   27.743   98.459   21.710   98.497   12.573   90.399   10.682 8.097824 16.49800 
1 1 1  -17   23   18 o   72.461   15.722   67.745   25.364   67.745   25.364   0.0000   0.0000   72.461   15.722  ?   ?  0.000000 15.72169 
1 1 1  -17   23   19 o   30.838   13.400  -0.5295   17.630  -0.5295   17.630   0.0000   0.0000   30.838   13.400  ?   ?  0.000000 13.39992 
1 1 1  -17   23   20 o   49.190   17.103   29.807   23.606   29.807   23.606   0.0000   0.0000   49.190   17.103  ?   ?  0.000000 17.10259 
1 1 1  -17   23   21 o   55.085   17.499   40.337   24.831   40.337   24.831   0.0000   0.0000   55.085   17.499  ?   ?  0.000000 17.49862 
1 1 1  -17   23   22 o   45.977   15.687   26.613   19.829   26.613   19.829   0.0000   0.0000   45.977   15.687  ?   ?  0.000000 15.68701 
1 1 1  -17   24    1 o  132.014   10.782  203.001   32.346  203.001   32.346   0.0000   0.0000  132.014   10.782  ?   ?  0.000000 10.78190 
1 1 1  -17   24    2 o   83.049   7.3118   80.040   13.779   68.113   21.257   88.682   18.095   75.554   12.724   87.158   9.1945 -11.60393 15.69875 
1 1 1  -17   24    3 o   94.478   6.9956  103.347   15.044  125.520   22.883   86.469   19.965  103.732   9.7366   85.813   10.358 17.91962 14.21597 
1 1 1  -17   24    4 o  136.750   9.4927  217.343   29.574   0.0000   0.0000  217.343   29.574  ?   ?   136.750   9.4927 0.000000 9.492748 
1 1 1  -17   24    5 o  122.144   9.4257  173.703   26.189   0.0000   0.0000  173.703   26.189  ?   ?   122.144   9.4257 0.000000 9.425728 
1 1 1  -17   24    6 o   58.206   10.689   40.574   13.737   0.0000   0.0000   40.574   13.737  ?   ?    58.206   10.689 0.000000 10.68894 
1 1 1  -17   24    7 o  137.176   7.4282  217.943   23.272  204.403   34.567  229.168   31.474  131.860   11.552  140.133   9.8603 -8.273087 15.18800 
1 1 1  -17   24    8 o  138.768   7.3928  223.196   23.433  233.618   34.909  214.648   31.613  141.087   10.877  135.380   10.263 5.706573 14.95456 
1 1 1  -17   24    9 o   28.083   10.816   6.2008   9.8286   15.379   16.313   0.9706   12.315   39.104   14.154   27.170   11.487 11.93404 18.22893 
1 1 1  -17   24   10 o   22.525   9.6859  -0.5359   9.0216  -7.8379   17.127   2.2684   10.613   28.055   12.639   26.114   10.825 1.941338 16.64054 
1 1 1  -17   24   11 f  140.826   7.7152  230.815   24.812  228.470   38.900  232.423   32.217  138.476   12.385  140.578   10.064 -2.101471 15.95788 
1 1 1  -17   24   12 o  116.752   7.6577  159.000   20.382  144.142   32.620  168.516   26.106  109.237   13.300  119.630   9.5999 -10.39302 16.40265 
1 1 1  -17   24   13 o  241.318   8.5476  680.684   47.212  770.205   71.281  610.721   63.015  254.143   12.271  226.303   12.192 27.83952 17.29779 
1 1 1  -17   24   14 o  158.294   7.8827  292.862   28.515  286.572   45.135  297.040   36.785  154.127   12.892  158.410   10.184 -4.282196 16.42908 
1 1 1  -17   24   15 o   73.271   8.5668   63.727   14.118   92.381   25.072   50.421   17.085   86.723   13.012   63.961   12.095 22.76278 17.76511 
1 1 1  -17   24   16 o  122.275   7.8241  175.613   21.816  141.747   36.038  195.205   27.410  106.271   15.227  128.276   9.3859 -22.00500 17.88733 
1 1 1  -17   24   17 o  131.057   7.7266  201.889   23.111  231.806   36.978  182.712   29.605  138.266   11.778  123.323   10.574 14.94284 15.82816 
1 1 1  -17   24   18 o   36.423   14.208   11.579   17.123   11.579   17.123   0.0000   0.0000   36.423   14.208  ?   ?  0.000000 14.20775 
1 1 1  -17   24   19 o   95.891   14.964  117.161   31.822  117.161   31.822   0.0000   0.0000   95.891   14.964  ?   ?  0.000000 14.96425 
1 1 1  -17   24   21 o   20.133   9.9219 -32.5691   16.320 -32.5691   16.320   0.0000   0.0000   20.133   9.9219  ?   ?  0.000000 9.921944 
1 1 1  -17   25    1 o   66.490   7.5233   51.596   11.266   42.035   16.944   59.174   15.084   58.965   12.895   70.918   9.5181 -11.95245 16.02704 
1 1 1  -17   25    2 o  160.035   7.2394  295.771   26.491  271.469   39.923  314.888   35.409  152.422   11.511  164.719   9.4164 -12.29680 14.87148 
1 1 1  -17   25    3 o   41.373   8.6989   20.521   7.9884   31.283   12.704   13.484   10.274   50.915   11.190   34.637   11.280 16.27779 15.88865 
1 1 1  -17   25    4 o  137.190   7.0943  217.641   22.236  207.501   33.827  225.356   29.507  133.075   11.192  139.175   9.3016 -6.100235 14.55281 
1 1 1  -17   25    5 o  101.987   9.1427  121.502   21.149   0.0000   0.0000  121.502   21.149  ?   ?   101.987   9.1427 0.000000 9.142660 
1 1 1  -17   25    6 o  104.119   10.131  127.300   23.877   0.0000   0.0000  127.300   23.877  ?   ?   104.119   10.131 0.000000 10.13133 
1 1 1  -17   25    7 o   74.086   11.252   65.589   18.510   0.0000   0.0000   65.589   18.510  ?   ?    74.086   11.252 0.000000 11.25199 
1 1 1  -17   25    8 o   94.058   10.294  104.504   21.834   0.0000   0.0000  104.504   21.834  ?   ?    94.058   10.294 0.000000 10.29403 
1 1 1  -17   25    9 o   97.930   7.7317  111.896   17.217  114.313   27.286  110.297   22.192   97.652   12.473   96.607   10.173 1.045738 16.09570 
1 1 1  -17   25   10 o  240.157   8.4873  672.328   46.653  710.232   70.169  642.297   62.458  244.438   12.564  232.959   11.733 11.47835 17.19076 
1 1 1  -17   25   11 o  142.095   7.7626  235.441   25.190  211.319   39.339  252.205   32.796  132.508   13.123  146.343   9.8327 -13.83443 16.39767 
1 1 1  -17   25   12 o  166.398   7.7670  323.029   29.546  321.399   45.599  324.209   38.791  163.884   12.225  165.627   10.267 -1.743286 15.96455 
1 1 1  -17   25   13 o   95.593   7.7602  107.211   16.860  111.583   26.977  104.409   21.597   95.810   12.586   93.539   10.239 2.271111 16.22498 
1 1 1  -17   25   14 o   53.966   10.225   35.517   12.187   2.4630   21.472   51.228   14.803   35.291   15.053   65.068   10.264 -29.77667 18.21957 
1 1 1  -17   25   15 o   30.659   11.147   9.5169   10.133   27.247   19.120   2.5930   11.948   47.171   15.390   27.403   11.432 19.76806 19.17142 
1 1 1  -17   25   16 o   83.099   8.4388   82.021   15.853  106.641   27.173   69.316   19.520   92.769   13.145   75.105   11.720 17.66360 17.61082 
1 1 1  -17   25   17 o   36.884   11.216   16.555   10.325   29.343   19.163   11.325   12.256   48.317   15.375   33.316   12.236 15.00086 19.65006 
1 1 1  -17   25   18 o  149.517   13.036  276.073   44.237  276.073   44.237   0.0000   0.0000  149.517   13.036  ?   ?  0.000000 13.03626 
1 1 1  -17   25   19 o   53.445   16.841   37.579   23.041   37.579   23.041   0.0000   0.0000   53.445   16.841  ?   ?  0.000000 16.84095 
1 1 1  -17   25   20 o   61.019   17.131   50.729   24.941   50.729   24.941   0.0000   0.0000   61.019   17.131  ?   ?  0.000000 17.13126 
1 1 1  -17   26    1 o  150.964   7.0328  263.314   24.272  277.210   36.734  252.545   32.336  154.179   10.455  147.324   9.6273 6.854935 14.21218 
1 1 1  -17   26    2 o   70.429   7.1643   57.805   11.406   52.678   17.895   61.313   14.803   66.163   12.250   72.197   9.1489 -6.034149 15.28901 
1 1 1  -17   26    3 o   72.061   7.2151   60.534   11.759   65.402   18.141   57.007   15.443   74.159   11.004   69.366   9.9998 4.793373 14.86870 
1 1 1  -17   26    4 o   42.161   9.1083   21.406   8.5457   20.458   13.817   21.993   10.875   41.787   13.023   42.623   11.042 -0.8356628 17.07421 
1 1 1  -17   26    5 o   58.720   8.3226   40.738   10.890   28.523   16.551   50.063   14.460   48.540   14.064   64.825   10.056 -16.28461 17.28950 
1 1 1  -17   26    6 o  121.770   9.3277  173.566   25.840   0.0000   0.0000  173.566   25.840  ?   ?   121.770   9.3277 0.000000 9.327693 
1 1 1  -17   26    7 f   98.470   9.4956  114.066   21.169   0.0000   0.0000  114.066   21.169  ?   ?    98.470   9.4956 0.000000 9.495550 
1 1 1  -17   26    9 o  131.157   9.5409  202.283   28.491   0.0000   0.0000  202.283   28.491  ?   ?   131.157   9.5409 0.000000 9.540943 
1 1 1  -17   26   10 o   63.791   8.4958   48.271   12.116   15.969   20.413   65.838   15.054   41.313   15.667   74.532   8.9920 -33.21904 18.06380 
1 1 1  -17   26   11 o   67.934   8.8610   54.869   13.471   37.476   22.740   64.273   16.721   54.728   16.646   73.204   10.244 -18.47644 19.54519 
1 1 1  -17   26   12 o  197.985   8.0891  458.767   36.637  479.263   57.108  444.432   47.760  199.517   12.549  193.298   10.821 6.218979 16.57070 
1 1 1  -17   26   13 f   32.665   11.039   12.011   9.8167   37.431   17.030  -0.6384   12.013   54.495   13.660   25.731   11.121 28.76434 17.61461 
1 1 1  -17   26   14 o   85.707   8.0531   86.834   15.637  130.624   25.784   61.358   19.667  104.053   10.975   70.284   12.672 33.76868 16.76388 
1 1 1  -17   26   15 o   32.336   11.070   11.727   9.8754   21.654   18.840   7.9665   11.596   43.320   15.263   30.478   11.746 12.84208 19.25923 
1 1 1  -17   26   16 o   63.160   9.4726   48.271   13.293   47.495   24.809   48.583   15.744   59.979   17.170   62.683   11.375 -2.703979 20.59622 
1 1 1  -17   26   17 o   90.842   8.1571   97.956   16.807   98.474   28.901   97.692   20.659   87.777   14.895   89.864   10.209 -2.086639 18.05746 
1 1 1  -17   26   18 o   27.387   12.106  -2.7490   14.951  -2.7490   14.951   0.0000   0.0000   27.387   12.106  ?   ?  0.000000 12.10609 
1 1 1  -17   26   19 o   51.126   16.607   34.374   22.278   34.374   22.278   0.0000   0.0000   51.126   16.607  ?   ?  0.000000 16.60706 
1 1 1  -17   27    1 o   95.058   10.732  106.562   22.978  106.562   22.978   0.0000   0.0000   95.058   10.732  ?   ?  0.000000 10.73159 
1 1 1  -17   27    2 o  108.340   6.9382  136.094   17.142  110.670   26.350  154.747   22.570   96.437   12.191  115.217   8.6074 -18.78008 14.92320 
1 1 1  -17   27    3 o   62.028   7.7098   45.205   10.727   46.150   17.186   44.602   13.730   61.577   12.599   61.075   10.163 0.5023422 16.18758 
1 1 1  -17   27    4 o   63.730   7.6309   47.693   10.927   54.987   16.410   41.883   14.646   67.729   10.942   58.849   11.267 8.880180 15.70574 
1 1 1  -17   27    5 o   18.490   7.6101   1.2408   5.1955   11.302   6.7915 -12.9558   8.0673   30.870   9.0279   15.451   7.4718 15.41847 11.71880 
1 1 1  -17   27    6 f  107.840   7.1673  135.311   17.618  151.125   28.045  125.000   22.645  112.915   10.973  102.986   9.7060 9.928398 14.64932 
1 1 1  -17   27    7 o  150.272   7.3503  262.611   25.244  289.281   39.915  244.831   32.590  156.282   11.216  144.232   9.9169 12.05013 14.97119 
1 1 1  -17   27    8 o   49.407   10.988   29.875   12.124   0.0000   0.0000   29.875   12.124  ?   ?    49.407   10.988 0.000000 10.98809 
1 1 1  -17   27    9 o  104.550   9.3201  129.088   22.104   0.0000   0.0000  129.088   22.104  ?   ?   104.550   9.3201 0.000000 9.320063 
1 1 1  -17   27   10 o   25.873   10.257   4.4998   9.0521   0.0000   0.0000   4.4998   9.0521  ?   ?    25.873   10.257 0.000000 10.25746 
1 1 1  -17   27   11 o  142.277   7.5568  236.776   24.559  252.249   40.362  227.680   30.947  144.536   12.298  138.564   9.8059 5.972107 15.72894 
1 1 1  -17   27   12 o   85.397   7.7093   85.907   14.930   97.939   26.150   80.088   18.185   89.073   13.206   81.714   9.9102 7.358742 16.51054 
1 1 1  -17   27   13 o   17.508   7.7613  -1.9443   6.1883  -0.5135   15.268  -2.2256   6.7693   28.891   12.512   18.230   8.0975 10.66067 14.90402 
1 1 1  -17   27   14 o   78.704   7.8067   73.329   13.900  103.546   24.590   59.141   16.850   91.903   11.955   69.521   10.933 22.38165 16.20038 
1 1 1  -17   27   15 o   56.742   9.0139   38.941   11.333   26.450   22.097   43.399   13.202   47.048   16.534   59.633   10.012 -12.58497 19.32862 
1 1 1  -17   27   16 o   81.520   8.1988   79.083   15.114   74.628   27.922   80.929   17.975   75.165   16.644   81.859   9.7714 -6.693573 19.30010 
1 1 1  -17   27   17 o   20.067   9.7446 -22.5077   14.095 -22.5077   14.095   0.0000   0.0000   20.067   9.7446  ?   ?  0.000000 9.744646 
1 1 1  -17   27   18 o   22.511   10.490 -10.6519   13.223 -10.6519   13.223   0.0000   0.0000   22.511   10.490  ?   ?  0.000000 10.48963 
1 1 1  -17   28    1 o  104.030   10.963  128.000   25.752  128.000   25.752   0.0000   0.0000  104.030   10.963  ?   ?  0.000000 10.96265 
1 1 1  -17   28    2 o   92.655   10.813  101.825   22.537  101.825   22.537   0.0000   0.0000   92.655   10.813  ?   ?  0.000000 10.81326 
1 1 1  -17   28    3 o   86.440   7.1912   87.103   14.121  103.977   21.604   74.518   18.658   93.755   10.217   79.108   10.551 14.64619 14.68733 
1 1 1  -17   28    4 o  101.874   7.0121  120.759   16.276  111.474   25.168  127.434   21.339   96.608   11.596  104.168   9.0249 -7.559479 14.69380 
1 1 1  -17   28    5 o   59.071   8.8017   41.542   11.556   58.937   19.683   32.393   14.274   69.416   12.842   51.294   12.299 18.12158 17.78132 
1 1 1  -17   28    6 o   14.808   7.1132 -10.2036   7.0265   33.940   13.369 -27.0507   8.2592   52.631   11.410   12.268   6.1924 40.36336 12.98237 
1 1 1  -17   28    7 o   70.767   7.7888   58.978   12.427   79.532   20.515   47.066   15.619   81.252   11.321   62.152   11.381 19.09911 16.05303 
1 1 1  -17   28    8 o  131.778   7.3487  202.644   22.112  201.582   35.235  203.335   28.401  129.549   12.001  131.227   9.5051 -1.678116 15.30899 
1 1 1  -17   28    9 o   42.464   11.704   22.210   11.758   0.0000   0.0000   22.210   11.758  ?   ?    42.464   11.704 0.000000 11.70382 
1 1 1  -17   28   10 o   56.008   10.778   38.444   13.336   0.0000   0.0000   38.444   13.336  ?   ?    56.008   10.778 0.000000 10.77817 
1 1 1  -17   28   11 o   54.823   10.784   36.970   13.070   0.0000   0.0000   36.970   13.070  ?   ?    54.823   10.784 0.000000 10.78390 
1 1 1  -17   28   12 o   25.961   9.6103   6.4113   7.5851  -5.8152   18.534   8.8709   8.3132   29.599   13.256   28.820   10.140 0.7785931 16.68948 
1 1 1  -17   28   13 o   79.277   7.8479   74.444   14.076   72.761   24.820   75.241   17.089   75.410   14.886   79.077   9.6251 -3.666420 17.72677 
1 1 1  -17   28   14 o   62.005   8.3823   46.071   11.610   33.029   21.315   51.573   13.844   50.869   16.219   65.270   9.5332 -14.40112 18.81310 
1 1 1  -17   28   15 o   81.715   7.9407   79.329   14.688   96.387   27.081   72.219   17.483   87.194   14.023   77.087   10.139 10.10789 17.30437 
1 1 1  -17   28   16 o   55.371   17.108   41.014   23.902   41.014   23.902   0.0000   0.0000   55.371   17.108  ?   ?  0.000000 17.10818 
1 1 1  -17   28   17 o   51.492   17.154   34.953   23.711   34.953   23.711   0.0000   0.0000   51.492   17.154  ?   ?  0.000000 17.15363 
1 1 1  -17   29    1 o  102.515   6.8262  122.164   15.951  112.785   24.644  128.927   20.926   97.310   11.254  104.857   8.7859 -7.547043 14.27770 
1 1 1  -17   29    2 o   62.027   12.347   47.067   16.940   47.067   16.940   0.0000   0.0000   62.027   12.347  ?   ?  0.000000 12.34736 
1 1 1  -17   29    3 o  123.546   10.945  181.169   30.677  181.169   30.677   0.0000   0.0000  123.546   10.945  ?   ?  0.000000 10.94459 
1 1 1  -17   29    4 o  150.191   7.3695  262.670   25.296  303.420   41.268  238.143   32.016  159.788   11.340  142.094   9.8903 17.69409 15.04684 
1 1 1  -17   29    5 o   67.425   8.5680   53.917   12.945   87.734   23.545   39.267   15.497   84.976   12.456   56.392   12.332 28.58414 17.52797 
1 1 1  -17   29    6 o   43.638   10.075   23.304   9.8743   33.594   17.467   18.471   11.971   51.824   14.257   39.252   12.104 12.57178 18.70206 
1 1 1  -17   29    7 o   40.297   10.108   19.915   9.3208   29.210   16.754   15.749   11.217   48.458   14.182   36.614   11.775 11.84401 18.43289 
1 1 1  -17   29    8 f   71.341   8.1795   60.321   13.136   39.977   21.882   71.782   16.424   55.938   16.161   77.507   9.4377 -21.56937 18.71457 
1 1 1  -17   29    9 o   81.689   7.6241   78.655   14.112   76.508   23.994   79.790   17.450   78.181   13.897   81.675   9.4966 -3.493813 16.83184 
1 1 1  -17   29   10 o  119.925   9.3808  171.126   25.585   0.0000   0.0000  171.126   25.585  ?   ?   119.925   9.3808 0.000000 9.380791 
1 1 1  -17   29   11 f   26.736   10.482   5.4383   9.3596   0.0000   0.0000   5.4383   9.3596  ?   ?    26.736   10.482 0.000000 10.48218 
1 1 1  -17   29   12 o   30.701   10.534   10.512   8.9435   17.977   19.699   8.5743   10.038   41.353   15.453   29.729   11.046 11.62476 18.99482 
1 1 1  -17   29   13 o   81.829   7.9230   79.456   14.677   76.222   26.306   80.918   17.685   76.683   15.498   81.951   9.5952 -5.268188 18.22791 
1 1 1  -17   29   14 o   53.577   8.9841   34.927   10.644   6.5926   18.933   48.023   12.871   34.785   14.442   62.945   9.1908 -28.16014 17.11829 
1 1 1  -17   29   15 o   15.695   7.8611 -32.7883   12.030 -32.7883   12.030   0.0000   0.0000   15.695   7.8611  ?   ?  0.000000 7.861133 
1 1 1  -17   29   16 o   75.907   15.841   76.719   26.674   76.719   26.674   0.0000   0.0000   75.907   15.841  ?   ?  0.000000 15.84123 
1 1 1  -17   30    1 o  115.028   7.1718  154.173   18.818  125.974   27.960  177.525   25.443  102.336   12.155  122.877   9.0967 -20.54059 15.18211 
1 1 1  -17   30    2 o   19.994   8.3715   0.8943   6.4410   2.6061   7.7077  -3.0681   11.727   22.974   9.3403   24.297   10.732 -1.322332 14.22699 
1 1 1  -17   30    3 o  227.521   12.994  622.510   67.491  622.510   67.491   0.0000   0.0000  227.521   12.994  ?   ?  0.000000 12.99379 
1 1 1  -17   30    4 f  176.503   12.599  375.023   50.644  375.023   50.644   0.0000   0.0000  176.503   12.599  ?   ?  0.000000 12.59924 
1 1 1  -17   30    5 o   78.776   7.9756   73.212   14.205   56.506   25.416   80.801   17.130   66.195   16.741   82.418   9.2246 -16.22385 19.11389 
1 1 1  -17   30    6 o   36.132   10.322   15.887   8.9752   17.944   16.334   14.997   10.742   40.211   14.208   35.727   11.526 4.484062 18.29514 
1 1 1  -17   30    7 o   86.200   7.5132   87.447   14.699   83.303   24.575   89.755   18.341   81.794   13.582   86.724   9.3741 -4.929695 16.50292 
1 1 1  -17   30    8 o   33.674   10.533   13.507   9.0288   4.3048   16.505   17.437   10.786   32.218   13.439   37.852   11.454 -5.634109 17.65738 
1 1 1  -17   30    9 o   28.634   9.9072   8.9599   7.9172   1.0741   15.463   11.762   9.2169   29.747   12.734   32.032   10.695 -2.285414 16.62950 
1 1 1  -17   30   10 o   35.324   10.432   15.213   9.0305   8.6777   17.737   17.500   10.492   35.216   14.223   37.785   11.266 -2.569210 18.14407 
1 1 1  -17   30   11 o   34.688   10.857   14.462   9.5925   0.0000   0.0000   14.462   9.5925  ?   ?    34.688   10.857 0.000000 10.85727 
1 1 1  -17   30   12 o   80.355   9.6476   77.994   17.417   0.0000   0.0000   77.994   17.417  ?   ?    80.355   9.6476 0.000000 9.647594 
1 1 1  -17   30   13 o   40.973   10.273   20.971   9.6303   44.759   18.876   12.601   11.197   58.656   14.193   33.529   11.770 25.12732 18.43870 
1 1 1  -17   30   14 o   40.000   14.876   17.587   18.215   17.587   18.215   0.0000   0.0000   40.000   14.876  ?   ?  0.000000 14.87648 
1 1 1  -17   30   15 o   57.366   16.362   44.584   22.568   44.584   22.568   0.0000   0.0000   57.366   16.362  ?   ?  0.000000 16.36161 
1 1 1  -17   31    1 o   39.181   9.6562   18.767   8.6166   26.411   10.830   5.5849   14.223   46.407   10.435   31.279   12.698 15.12773 16.43560 
1 1 1  -17   31    2 f   98.498   7.7989  113.919   17.466  101.527   27.601  122.196   22.558   90.734   13.695  101.344   9.8330 -10.60943 16.85977 
1 1 1  -17   31    3 o   28.516   11.140   6.2639   10.541  -3.8203   19.625   10.352   12.496   31.407   13.877   32.944   12.308 -1.536160 18.54893 
1 1 1  -17   31    4 o   98.102   13.494  118.810   29.545  118.810   29.545   0.0000   0.0000   98.102   13.494  ?   ?  0.000000 13.49434 
1 1 1  -17   31    5 o  136.378   13.035  227.652   40.257  227.652   40.257   0.0000   0.0000  136.378   13.035  ?   ?  0.000000 13.03487 
1 1 1  -17   31    6 o   74.124   8.0649   65.208   13.484   73.803   21.079   59.255   17.542   77.290   12.309   69.451   11.415 7.839394 16.78691 
1 1 1  -17   31    7 o   68.941   8.2594   56.654   12.794   62.303   20.062   52.782   16.610   70.571   12.875   65.371   11.503 5.199654 17.26568 
1 1 1  -17   31    8 o   78.058   8.1584   72.426   14.384   75.330   23.711   70.735   18.093   77.176   13.913   76.201   10.648 0.9757385 17.52016 
1 1 1  -17   31    9 o   49.253   10.307   30.000   11.264   50.660   18.073   16.878   14.403   63.370   12.880   38.378   13.358 24.99189 18.55634 
1 1 1  -17   31   10 o   80.035   8.2461   76.314   14.913   78.450   24.813   75.107   18.659   78.360   14.342   78.428   10.654 -0.6782532E-01 17.86559 
1 1 1  -17   31   11 o   70.470   11.119   61.380   17.368   0.0000   0.0000   61.380   17.368  ?   ?    70.470   11.119 0.000000 11.11894 
1 1 1  -17   31   12 o   28.044   11.328   5.1390   11.252   0.0000   0.0000   5.1390   11.252  ?   ?    28.044   11.328 0.000000 11.32755 
1 1 1  -17   31   14 o   27.915   12.046   0.5893   14.048   0.5893   14.048   0.0000   0.0000   27.915   12.046  ?   ?  0.000000 12.04581 
1 1 1  -17   32    1 o   83.526   8.2003   82.524   15.500   75.250   24.470   87.399   20.030   77.358   14.326   85.176   10.479 -7.817734 17.74907 
1 1 1  -17   32    2 o  110.179   7.5757  142.595   19.018  137.965   30.135  145.660   24.517  106.138   12.633  110.487   9.7807 -4.348732 15.97659 
1 1 1  -17   32    3 o   71.522   8.9585   61.220   14.367   59.121   24.535   62.314   17.723   67.454   16.092   71.357   11.203 -3.903351 19.60817 
1 1 1  -17   32    4 o   47.416   15.987   27.512   20.590   27.512   20.590   0.0000   0.0000   47.416   15.987  ?   ?  0.000000 15.98709 
1 1 1  -17   32    5 o   38.162   15.094   12.215   19.560   12.215   19.560   0.0000   0.0000   38.162   15.094  ?   ?  0.000000 15.09442 
1 1 1  -17   32    6 o   68.842   14.417   60.731   22.022   60.731   22.022   0.0000   0.0000   68.842   14.417  ?   ?  0.000000 14.41710 
1 1 1  -17   32    7 o   92.541   12.962  106.634   26.744  106.634   26.744   0.0000   0.0000   92.541   12.962  ?   ?  0.000000 12.96158 
1 1 1  -17   32    8 o   43.798   11.125   24.035   11.189   7.5298   17.758   34.903   14.410   34.515   14.122   52.540   12.199 -18.02562 18.66140 
1 1 1  -17   32    9 o   37.632   11.248   17.490   10.449   20.192   16.786   15.781   13.351   41.339   14.419   37.006   12.862 4.333565 19.32183 
1 1 1  -17   32   10 o   25.134   10.300   3.2896   9.4644   4.6395   16.763   2.6579   11.467   32.192   13.494   26.711   11.176 5.481176 17.52086 
1 1 1  -17   32   11 o   36.893   11.307   16.843   10.466  -5.2768   18.101   27.952   12.828   29.031   13.043   46.796   11.925 -17.76521 17.67252 
1 1 1  -17   33    1 o   65.545   9.4844   51.915   13.837   46.755   23.016   54.836   17.317   59.740   16.338   66.532   11.785 -6.791573 20.14512 
1 1 1  -17   33    2 o   35.957   11.792   15.277   11.218   39.852   19.579   3.2674   13.687   55.493   15.025   29.262   12.224 26.23140 19.36948 
1 1 1  -17   33    3 o   78.794   8.5238   74.085   15.152   59.869   25.519   81.826   18.830   67.276   16.640   82.177   10.216 -14.90105 19.52531 
1 1 1  -17   33    5 o  117.644   7.6316  163.253   20.471  184.897   33.965  150.906   25.654  122.608   12.248  111.903   10.109 10.70475 15.88082 
1 1 1  -17   33    6 o   48.319   15.683   29.665   19.869   29.665   19.869   0.0000   0.0000   48.319   15.683  ?   ?  0.000000 15.68275 
1 1 1  -17   33    7 o   32.340   13.068   7.2623   14.982   7.2623   14.982   0.0000   0.0000   32.340   13.068  ?   ?  0.000000 13.06781 
1 1 1  -17   33    8 o   60.756   9.3211   45.030   12.569   36.702   19.948   50.512   16.185   52.701   15.489   63.479   11.547 -10.77731 19.31954 
1 1 1  -17   33    9 o   71.879   8.3308   62.111   13.473   71.876   22.790   56.864   16.706   74.623   13.831   67.514   11.185 7.108253 17.78776 
1 1 1  -17   33   10 o   21.457   9.4024  -1.3240   8.8388  -4.2039   14.615   0.3368   11.098   26.297   11.774   24.944   10.735 1.352734 15.93332 
1 1 1  -17   33   11 o   28.309   12.475  -1.8185   15.761  -1.8185   15.761   0.0000   0.0000   28.309   12.475  ?   ?  0.000000 12.47509 
1 1 1  -17   33   12 o   22.436   10.430  -9.8639   12.954  -9.8639   12.954   0.0000   0.0000   22.436   10.430  ?   ?  0.000000 10.43032 
1 1 1  -17   34    1 o   83.036   8.4046   82.221   15.779   80.940   26.086   82.961   19.814   79.296   14.897   82.434   10.740 -3.137993 18.36497 
1 1 1  -17   34    2 o   37.478   11.009   17.330   10.081   2.3536   17.636   24.598   12.286   31.959   13.638   44.190   11.875 -12.23128 18.08308 
1 1 1  -17   34    3 o   74.576   14.401   71.456   23.728   71.456   23.728   0.0000   0.0000   74.576   14.401  ?   ?  0.000000 14.40052 
1 1 1  -17   34    4 o  100.580   8.0777  120.181   18.469  113.848   31.964  123.355   22.628   93.768   15.405  101.037   9.8962 -7.269417 18.30937 
1 1 1  -17   34    5 o   65.684   9.2818   52.396   13.587   60.516   23.736   48.438   16.571   67.625   15.625   61.954   12.102 5.671249 19.76345 
1 1 1  -17   34    6 o   45.656   11.403   26.436   11.898   20.093   22.531   28.888   14.011   43.012   16.424   47.419   12.654 -4.407486 20.73336 
1 1 1  -17   34    7 o   72.098   13.775   67.259   21.937   67.259   21.937   0.0000   0.0000   72.098   13.775  ?   ?  0.000000 13.77476 
1 1 1  -17   34    8 o   41.341   14.568   20.640   17.164   20.640   17.164   0.0000   0.0000   41.341   14.568  ?   ?  0.000000 14.56796 
1 1 1  -17   34    9 o   51.350   9.9452   32.837   11.284   46.052   19.281   25.953   13.916   58.962   14.393   44.839   12.867 14.12291 19.30585 
1 1 1  -17   34   10 o   54.257   16.141   39.859   21.556   39.859   21.556   0.0000   0.0000   54.257   16.141  ?   ?  0.000000 16.14079 
1 1 1  -17   35    1 o   75.950   10.578   70.760   17.919   0.0000   0.0000   70.760   17.919  ?   ?    75.950   10.578 0.000000 10.57821 
1 1 1  -17   35    2 o   58.881   10.279   42.832   13.371   64.508   23.065   31.860   16.409   70.281   14.785   49.581   13.887 20.69949 20.28413 
1 1 1  -17   35    3 o   52.802   10.845   34.960   12.688   62.086   22.151   21.715   15.478   68.935   14.478   41.841   13.857 27.09430 20.04086 
1 1 1  -17   35    4 f   34.756   11.773   14.264   11.166  -5.0673   22.227   20.788   12.913   32.229   14.469   40.633   12.578 -8.404209 19.17160 
1 1 1  -17   35    5 o   21.083   9.5774  -5.0260   10.082 -37.9843   20.681   5.2481   11.547   22.977   11.293   28.263   11.454 -5.286259 16.08486 
1 1 1  -17   35    6 o   33.408   11.617   12.879   10.892   0.6511   22.279   16.719   12.485   34.107   14.937   37.119   12.449 -3.012119 19.44454 
1 1 1  -17   35    7 o   30.745   10.861   10.536   9.5444   28.082   16.142   1.1050   11.835   46.367   14.008   26.051   11.146 20.31602 17.90117 
1 1 1  -17   35    8 o   35.292   13.783   11.710   16.130   11.710   16.130   0.0000   0.0000   35.292   13.783  ?   ?  0.000000 13.78290 
1 1 1  -17   36    1 f   80.250   11.028   79.967   19.752   0.0000   0.0000   79.967   19.752  ?   ?    80.250   11.028 0.000000 11.02791 
1 1 1  -17   36    2 o   52.812   13.048   36.336   15.704   0.0000   0.0000   36.336   15.704  ?   ?    52.812   13.048 0.000000 13.04775 
1 1 1  -17   36    3 o   52.119   10.548   34.163   12.169   29.551   20.068   36.844   15.304   47.486   15.780   53.273   12.710 -5.786709 20.26158 
1 1 1  -17   36    4 o   17.832   8.4785 -10.9803   9.4516   14.422   19.611 -18.6660   10.787   38.468   15.146   17.183   8.3842 21.28594 17.31131 
1 1 1  -17   36    5 o   15.366   7.5330 -17.0251   9.0130 -27.3486   16.622 -12.7254   10.727   21.361   10.420   18.851   8.9828 2.509529 13.75713 
1 1 1  -17   36    6 o   87.955   8.3097   93.016   16.556   80.480   28.578   99.349   20.313   76.605   16.742   90.005   10.014 -13.40003 19.50800 
1 1 1  -17   37    1 o   35.372   10.249   15.674   8.7891   23.245   14.659   11.424   10.982   42.486   13.439   32.164   11.617 10.32196 17.76403 
1 1 1  -17   37    2 o   68.989   8.6136   57.818   13.327   76.968   25.009   50.224   15.749   75.973   14.892   62.974   11.325 12.99838 18.70929 
1 1 1  -17   38    1 o   44.687   10.305   25.313   10.342   24.756   19.051   25.546   12.314   44.023   15.360   44.436   11.865 -0.4132233 19.40926 
1 1 1  -16  -49    1 o   22.550   10.793   8.0433   15.853   0.0000   0.0000   8.0433   15.853  ?   ?    22.550   10.793 0.000000 10.79302 
1 1 1  -16  -49    2 o   35.146   14.900   53.870   20.815   0.0000   0.0000   53.870   20.815  ?   ?    35.146   14.900 0.000000 14.90007 
1 1 1  -16  -48    1 o   24.273   11.338   11.427   15.600   0.0000   0.0000   11.427   15.600  ?   ?    24.273   11.338 0.000000 11.33816 
1 1 1  -16  -48    2 o   26.300   12.035   18.655   16.292   0.0000   0.0000   18.655   16.292  ?   ?    26.300   12.035 0.000000 12.03456 
1 1 1  -16  -48    3 o   23.914   11.061   11.832   14.293   0.0000   0.0000   11.832   14.293  ?   ?    23.914   11.061 0.000000 11.06141 
1 1 1  -16  -48    4 o   24.082   11.185   13.112   14.837   0.0000   0.0000   13.112   14.837  ?   ?    24.082   11.185 0.000000 11.18457 
1 1 1  -16  -48    5 o   18.133   8.7984  -3.5647   11.432   0.0000   0.0000  -3.5647   11.432  ?   ?    18.133   8.7984 0.000000 8.798430 
1 1 1  -16  -48    6 o   24.654   12.427   29.370   32.607   0.0000   0.0000   29.370   32.607  ?   ?    24.654   12.427 0.000000 12.42726 
1 1 1  -16  -48    7 o   19.763   10.114 -27.4319   28.405   0.0000   0.0000 -27.4319   28.405  ?   ?    19.763   10.114 0.000000 10.11440 
1 1 1  -16  -47    1 o   43.830   13.979   44.807   15.835   0.0000   0.0000   44.807   15.835  ?   ?    43.830   13.979 0.000000 13.97944 
1 1 1  -16  -47    2 o   25.801   11.822   12.603   15.791   0.0000   0.0000   12.603   15.791  ?   ?    25.801   11.822 0.000000 11.82194 
1 1 1  -16  -47    3 o   17.341   8.6564 -18.0108   14.042   0.0000   0.0000 -18.0108   14.042  ?   ?    17.341   8.6564 0.000000 8.656441 
1 1 1  -16  -47    4 o   19.217   9.3378  -5.2324   12.997   0.0000   0.0000  -5.2324   12.997  ?   ?    19.217   9.3378 0.000000 9.337788 
1 1 1  -16  -47    5 o   18.717   9.1790  -7.5087   13.424   0.0000   0.0000  -7.5087   13.424  ?   ?    18.717   9.1790 0.000000 9.178990 
1 1 1  -16  -47    6 f   26.213   11.510   16.379   13.305   0.0000   0.0000   16.379   13.305  ?   ?    26.213   11.510 0.000000 11.50984 
1 1 1  -16  -47    7 o   24.743   11.373   14.571   14.771   0.0000   0.0000   14.571   14.771  ?   ?    24.743   11.373 0.000000 11.37287 
1 1 1  -16  -47    8 o   22.900   11.694   3.3271   36.085   0.0000   0.0000   3.3271   36.085  ?   ?    22.900   11.694 0.000000 11.69368 
1 1 1  -16  -47    9 o   18.222   9.3554 -47.2209   26.385   0.0000   0.0000 -47.2209   26.385  ?   ?    18.222   9.3554 0.000000 9.355431 
1 1 1  -16  -47   10 o   24.469   12.364   31.938   33.403   0.0000   0.0000   31.938   33.403  ?   ?    24.469   12.364 0.000000 12.36354 
1 1 1  -16  -46    1 o   36.257   14.372   31.823   17.768   0.0000   0.0000   31.823   17.768  ?   ?    36.257   14.372 0.000000 14.37185 
1 1 1  -16  -46    2 o   24.392   12.138 -11.9190   26.702   0.0000   0.0000 -11.9190   26.702  ?   ?    24.392   12.138 0.000000 12.13752 
1 1 1  -16  -46    3 o   25.984   11.877   9.4515   15.812   0.0000   0.0000   9.4515   15.812  ?   ?    25.984   11.877 0.000000 11.87722 
1 1 1  -16  -46    4 o   26.149   12.235   9.9908   18.289   0.0000   0.0000   9.9908   18.289  ?   ?    26.149   12.235 0.000000 12.23482 
1 1 1  -16  -46    5 o   28.839   12.153   17.543   13.711   0.0000   0.0000   17.543   13.711  ?   ?    28.839   12.153 0.000000 12.15298 
1 1 1  -16  -46    6 o   21.995   11.105 -21.7645   26.664   0.0000   0.0000 -21.7645   26.664  ?   ?    21.995   11.105 0.000000 11.10510 
1 1 1  -16  -46    7 o   36.695   14.013   37.497   16.403   0.0000   0.0000   37.497   16.403  ?   ?    36.695   14.013 0.000000 14.01308 
1 1 1  -16  -46    8 o   29.509   12.264   21.931   13.673   0.0000   0.0000   21.931   13.673  ?   ?    29.509   12.264 0.000000 12.26385 
1 1 1  -16  -46    9 o   24.462   12.302   11.864   30.979   0.0000   0.0000   11.864   30.979  ?   ?    24.462   12.302 0.000000 12.30211 
1 1 1  -16  -46   10 o   24.939   12.547   22.986   32.391   0.0000   0.0000   22.986   32.391  ?   ?    24.939   12.547 0.000000 12.54676 
1 1 1  -16  -46   11 o   18.612   9.5497 -45.5835   27.036   0.0000   0.0000 -45.5835   27.036  ?   ?    18.612   9.5497 0.000000 9.549728 
1 1 1  -16  -45    1 o   17.636   8.8051 -25.1479   14.555   0.0000   0.0000 -25.1479   14.555  ?   ?    17.636   8.8051 0.000000 8.805069 
1 1 1  -16  -45    2 o   26.533   12.048   7.6072   15.931   0.0000   0.0000   7.6072   15.931  ?   ?    26.533   12.048 0.000000 12.04788 
1 1 1  -16  -45    3 o   44.853   14.765   43.822   17.582   0.0000   0.0000   43.822   17.582  ?   ?    44.853   14.765 0.000000 14.76478 
1 1 1  -16  -45    4 o   23.220   10.976  -0.8906   15.398   0.0000   0.0000  -0.8906   15.398  ?   ?    23.220   10.976 0.000000 10.97600 
1 1 1  -16  -45    5 o   25.324   12.064   2.5770   19.325   0.0000   0.0000   2.5770   19.325  ?   ?    25.324   12.064 0.000000 12.06402 
1 1 1  -16  -45    6 f   25.447   11.758   6.8446   16.083   0.0000   0.0000   6.8446   16.083  ?   ?    25.447   11.758 0.000000 11.75753 
1 1 1  -16  -45    7 o   26.605   12.247   10.908   17.217   0.0000   0.0000   10.908   17.217  ?   ?    26.605   12.247 0.000000 12.24665 
1 1 1  -16  -45    8 o   30.928   13.318   23.607   17.103   0.0000   0.0000   23.607   17.103  ?   ?    30.928   13.318 0.000000 13.31788 
1 1 1  -16  -45    9 o   32.094   15.495   53.834   34.351   0.0000   0.0000   53.834   34.351  ?   ?    32.094   15.495 0.000000 15.49476 
1 1 1  -16  -45   10 o   23.509   11.861  -8.4084   30.099   0.0000   0.0000  -8.4084   30.099  ?   ?    23.509   11.861 0.000000 11.86098 
1 1 1  -16  -45   11 o   22.984   11.617  -7.4771   29.640   0.0000   0.0000  -7.4771   29.640  ?   ?    22.984   11.617 0.000000 11.61693 
1 1 1  -16  -45   12 o   24.031   12.111   8.6890   30.895   0.0000   0.0000   8.6890   30.895  ?   ?    24.031   12.111 0.000000 12.11087 
1 1 1  -16  -44    1 o   33.550   15.870   19.850   32.288   0.0000   0.0000   19.850   32.288  ?   ?    33.550   15.870 0.000000 15.86959 
1 1 1  -16  -44    2 o   28.421   13.721  -0.9110   26.922   0.0000   0.0000  -0.9110   26.922  ?   ?    28.421   13.721 0.000000 13.72066 
1 1 1  -16  -44    3 o   40.986   14.632   34.599   17.365   0.0000   0.0000   34.599   17.365  ?   ?    40.986   14.632 0.000000 14.63228 
1 1 1  -16  -44    4 o   22.813   10.638  -1.3997   13.639   0.0000   0.0000  -1.3997   13.639  ?   ?    22.813   10.638 0.000000 10.63830 
1 1 1  -16  -44    5 f   31.873   13.408   19.387   16.645   0.0000   0.0000   19.387   16.645  ?   ?    31.873   13.408 0.000000 13.40837 
1 1 1  -16  -44    6 o   33.815   14.606   26.754   20.695   0.0000   0.0000   26.754   20.695  ?   ?    33.815   14.606 0.000000 14.60622 
1 1 1  -16  -44    7 o   26.305   12.107   7.1666   16.817   0.0000   0.0000   7.1666   16.817  ?   ?    26.305   12.107 0.000000 12.10687 
1 1 1  -16  -44    8 o   25.915   11.905   7.2388   16.152   0.0000   0.0000   7.2388   16.152  ?   ?    25.915   11.905 0.000000 11.90452 
1 1 1  -16  -44    9 o   26.330   12.456   7.0351   19.903   0.0000   0.0000   7.0351   19.903  ?   ?    26.330   12.456 0.000000 12.45592 
1 1 1  -16  -44   10 o   24.021   11.359   2.8115   16.523   0.0000   0.0000   2.8115   16.523  ?   ?    24.021   11.359 0.000000 11.35929 
1 1 1  -16  -44   11 f   30.565   13.354   23.466   17.713   0.0000   0.0000   23.466   17.713  ?   ?    30.565   13.354 0.000000 13.35411 
1 1 1  -16  -44   12 o   24.598   12.328  -2.0896   29.791   0.0000   0.0000  -2.0896   29.791  ?   ?    24.598   12.328 0.000000 12.32772 
1 1 1  -16  -44   13 o   22.293   11.250 -13.8221   27.165   0.0000   0.0000 -13.8221   27.165  ?   ?    22.293   11.250 0.000000 11.25008 
1 1 1  -16  -43    1 o   37.637   14.209   24.427   16.746   0.0000   0.0000   24.427   16.746  ?   ?    37.637   14.209 0.000000 14.20858 
1 1 1  -16  -43    2 f   29.877   14.270  -1.7466   27.403   0.0000   0.0000  -1.7466   27.403  ?   ?    29.877   14.270 0.000000 14.27001 
1 1 1  -16  -43    3 f   31.732   14.941   7.9438   28.022   0.0000   0.0000   7.9438   28.022  ?   ?    31.732   14.941 0.000000 14.94070 
1 1 1  -16  -43    4 o   30.005   12.953   11.716   16.255   0.0000   0.0000   11.716   16.255  ?   ?    30.005   12.953 0.000000 12.95257 
1 1 1  -16  -43    5 o   32.410   12.964   17.355   14.588   0.0000   0.0000   17.355   14.588  ?   ?    32.410   12.964 0.000000 12.96443 
1 1 1  -16  -43    6 o   26.717   11.817   6.9122   14.269   0.0000   0.0000   6.9122   14.269  ?   ?    26.717   11.817 0.000000 11.81747 
1 1 1  -16  -43    7 o   35.542   15.074   28.139   21.319   0.0000   0.0000   28.139   21.319  ?   ?    35.542   15.074 0.000000 15.07421 
1 1 1  -16  -43    8 o   22.959   10.692  -0.7591   13.702   0.0000   0.0000  -0.7591   13.702  ?   ?    22.959   10.692 0.000000 10.69167 
1 1 1  -16  -43    9 o   33.714   14.009   24.522   17.839   0.0000   0.0000   24.522   17.839  ?   ?    33.714   14.009 0.000000 14.00943 
1 1 1  -16  -43   10 o   28.009   12.536   12.127   16.546   0.0000   0.0000   12.127   16.546  ?   ?    28.009   12.536 0.000000 12.53568 
1 1 1  -16  -43   11 o   25.973   11.060   9.8028   11.556   0.0000   0.0000   9.8028   11.556  ?   ?    25.973   11.060 0.000000 11.06009 
1 1 1  -16  -43   12 o   18.808   8.9464  -4.8430   10.544   0.0000   0.0000  -4.8430   10.544  ?   ?    18.808   8.9464 0.000000 8.946355 
1 1 1  -16  -43   13 o   28.223   13.784   17.399   29.342   0.0000   0.0000   17.399   29.342  ?   ?    28.223   13.784 0.000000 13.78367 
1 1 1  -16  -43   14 o   25.099   12.493   1.0434   28.366   0.0000   0.0000   1.0434   28.366  ?   ?    25.099   12.493 0.000000 12.49268 
1 1 1  -16  -42    1 o   68.552   12.429   68.660   18.813   0.0000   0.0000   68.660   18.813  ?   ?    68.552   12.429 0.000000 12.42883 
1 1 1  -16  -42    2 o   29.184   12.801   6.0422   16.420   0.0000   0.0000   6.0422   16.420  ?   ?    29.184   12.801 0.000000 12.80134 
1 1 1  -16  -42    3 o   55.198   20.107   72.002   32.991   0.0000   0.0000   72.002   32.991  ?   ?    55.198   20.107 0.000000 20.10722 
1 1 1  -16  -42    4 o   30.569   14.467  -1.7146   26.902   0.0000   0.0000  -1.7146   26.902  ?   ?    30.569   14.467 0.000000 14.46707 
1 1 1  -16  -42    5 o   28.550   12.592   6.5240   16.093   0.0000   0.0000   6.5240   16.093  ?   ?    28.550   12.592 0.000000 12.59242 
1 1 1  -16  -42    6 o   34.496   13.852   19.467   16.722   0.0000   0.0000   19.467   16.722  ?   ?    34.496   13.852 0.000000 13.85242 
1 1 1  -16  -42    7 o   25.701   11.812   0.7010   15.931   0.0000   0.0000   0.7010   15.931  ?   ?    25.701   11.812 0.000000 11.81224 
1 1 1  -16  -42    8 o   35.739   15.027   25.024   20.887   0.0000   0.0000   25.024   20.887  ?   ?    35.739   15.027 0.000000 15.02656 
1 1 1  -16  -42    9 o   24.442   11.793  -8.8652   19.828   0.0000   0.0000  -8.8652   19.828  ?   ?    24.442   11.793 0.000000 11.79347 
1 1 1  -16  -42   10 f   36.358   11.961   22.671   11.540   0.0000   0.0000   22.671   11.540  ?   ?    36.358   11.961 0.000000 11.96144 
1 1 1  -16  -42   11 o   74.620   10.076   83.534   16.797   0.0000   0.0000   83.534   16.797  ?   ?    74.620   10.076 0.000000 10.07638 
1 1 1  -16  -42   12 o   24.796   10.770   7.0204   11.381   0.0000   0.0000   7.0204   11.381  ?   ?    24.796   10.770 0.000000 10.77048 
1 1 1  -16  -42   13 o   27.284   10.861   11.893   10.189   0.0000   0.0000   11.893   10.189  ?   ?    27.284   10.861 0.000000 10.86131 
1 1 1  -16  -42   14 o   29.566   14.336   19.098   30.214   0.0000   0.0000   19.098   30.214  ?   ?    29.566   14.336 0.000000 14.33603 
1 1 1  -16  -42   15 o   22.874   11.495 -21.5378   26.802   0.0000   0.0000 -21.5378   26.802  ?   ?    22.874   11.495 0.000000 11.49530 
1 1 1  -16  -42   16 o   27.907   13.734   20.944   30.900   0.0000   0.0000   20.944   30.900  ?   ?    27.907   13.734 0.000000 13.73377 
1 1 1  -16  -41    1 o   23.709   10.431   0.4280   10.978   0.0000   0.0000   0.4280   10.978  ?   ?    23.709   10.431 0.000000 10.43113 
1 1 1  -16  -41    2 o   34.803   12.152   16.736   11.926   0.0000   0.0000   16.736   11.926  ?   ?    34.803   12.152 0.000000 12.15238 
1 1 1  -16  -41    3 o   45.330   13.726   31.542   15.486   0.0000   0.0000   31.542   15.486  ?   ?    45.330   13.726 0.000000 13.72574 
1 1 1  -16  -41    4 o   46.292   19.487   45.281   35.190   0.0000   0.0000   45.281   35.190  ?   ?    46.292   19.487 0.000000 19.48653 
1 1 1  -16  -41    5 o   55.063   20.060   67.558   32.836   0.0000   0.0000   67.558   32.836  ?   ?    55.063   20.060 0.000000 20.05975 
1 1 1  -16  -41    6 o   26.070   11.939  -1.5409   16.080   0.0000   0.0000  -1.5409   16.080  ?   ?    26.070   11.939 0.000000 11.93922 
1 1 1  -16  -41    7 o   25.325   11.659  -2.2409   15.614   0.0000   0.0000  -2.2409   15.614  ?   ?    25.325   11.659 0.000000 11.65940 
1 1 1  -16  -41    8 o   30.816   12.804   12.070   14.900   0.0000   0.0000   12.070   14.900  ?   ?    30.816   12.804 0.000000 12.80421 
1 1 1  -16  -41    9 o   30.429   12.233   12.816   13.057   0.0000   0.0000   12.816   13.057  ?   ?    30.429   12.233 0.000000 12.23323 
1 1 1  -16  -41   10 o   24.294   10.835   2.5111   12.248   0.0000   0.0000   2.5111   12.248  ?   ?    24.294   10.835 0.000000 10.83522 
1 1 1  -16  -41   11 o   20.913   9.4787  -0.5415   9.8061   0.0000   0.0000  -0.5415   9.8061  ?   ?    20.913   9.4787 0.000000 9.478682 
1 1 1  -16  -41   12 o   49.540   12.505   41.258   14.201   0.0000   0.0000   41.258   14.201  ?   ?    49.540   12.505 0.000000 12.50531 
1 1 1  -16  -41   13 o   21.866   9.3087   4.1420   8.1821   0.0000   0.0000   4.1420   8.1821  ?   ?    21.866   9.3087 0.000000 9.308722 
1 1 1  -16  -41   14 o   28.558   11.708   13.241   12.234   0.0000   0.0000   13.241   12.234  ?   ?    28.558   11.708 0.000000 11.70757 
1 1 1  -16  -41   15 o   23.975   11.979 -20.7750   27.173   0.0000   0.0000 -20.7750   27.173  ?   ?    23.975   11.979 0.000000 11.97926 
1 1 1  -16  -41   17 o   28.755   14.009   19.626   29.778   0.0000   0.0000   19.626   29.778  ?   ?    28.755   14.009 0.000000 14.00857 
1 1 1  -16  -40    1 o   47.241   11.952   30.590   12.952   0.0000   0.0000   30.590   12.952  ?   ?    47.241   11.952 0.000000 11.95231 
1 1 1  -16  -40    2 o   29.179   11.598   8.3292   11.601   0.0000   0.0000   8.3292   11.601  ?   ?    29.179   11.598 0.000000 11.59777 
1 1 1  -16  -40    3 o   59.640   11.098   47.755   14.615   0.0000   0.0000   47.755   14.615  ?   ?    59.640   11.098 0.000000 11.09821 
1 1 1  -16  -40    4 o   37.534   12.684   19.674   12.960   0.0000   0.0000   19.674   12.960  ?   ?    37.534   12.684 0.000000 12.68389 
1 1 1  -16  -40    5 o   46.925   12.432   31.644   13.585   0.0000   0.0000   31.644   13.585  ?   ?    46.925   12.432 0.000000 12.43213 
1 1 1  -16  -40    6 o   25.727   12.594 -29.2820   24.926   0.0000   0.0000 -29.2820   24.926  ?   ?    25.727   12.594 0.000000 12.59432 
1 1 1  -16  -40    7 o   44.867   13.678   31.065   15.342   0.0000   0.0000   31.065   15.342  ?   ?    44.867   13.678 0.000000 13.67791 
1 1 1  -16  -40    8 o   57.918   11.483   47.661   14.707   0.0000   0.0000   47.661   14.707  ?   ?    57.918   11.483 0.000000 11.48261 
1 1 1  -16  -40    9 o   29.712   11.060   11.576   10.073   0.0000   0.0000   11.576   10.073  ?   ?    29.712   11.060 0.000000 11.06030 
1 1 1  -16  -40   10 o   22.053   10.170  -3.6921   11.953   0.0000   0.0000  -3.6921   11.953  ?   ?    22.053   10.170 0.000000 10.17046 
1 1 1  -16  -40   11 f   41.125   13.435   28.244   14.569   0.0000   0.0000   28.244   14.569  ?   ?    41.125   13.435 0.000000 13.43473 
1 1 1  -16  -40   12 o   53.515   11.868   44.099   14.178   0.0000   0.0000   44.099   14.178  ?   ?    53.515   11.868 0.000000 11.86822 
1 1 1  -16  -40   13 o   31.071   11.503   14.857   10.866   0.0000   0.0000   14.857   10.866  ?   ?    31.071   11.503 0.000000 11.50253 
1 1 1  -16  -40   14 o   27.681   13.482  -5.6113   27.532   0.0000   0.0000  -5.6113   27.532  ?   ?    27.681   13.482 0.000000 13.48215 
1 1 1  -16  -40   15 o   37.987   13.483   27.958   14.724   0.0000   0.0000   27.958   14.724  ?   ?    37.987   13.483 0.000000 13.48297 
1 1 1  -16  -40   16 o   34.031   15.923   34.151   30.980   0.0000   0.0000   34.151   30.980  ?   ?    34.031   15.923 0.000000 15.92305 
1 1 1  -16  -40   17 o   21.012   10.630 -41.9080   25.159   0.0000   0.0000 -41.9080   25.159  ?   ?    21.012   10.630 0.000000 10.62978 
1 1 1  -16  -40   18 o   30.769   14.838   26.549   31.282   0.0000   0.0000   26.549   31.282  ?   ?    30.769   14.838 0.000000 14.83824 
1 1 1  -16  -39    1 o   47.971   12.478   31.031   13.850   0.0000   0.0000   31.031   13.850  ?   ?    47.971   12.478 0.000000 12.47783 
1 1 1  -16  -39    2 o   97.194   8.5967  116.364   18.957   0.0000   0.0000  116.364   18.957  ?   ?    97.194   8.5967 0.000000 8.596717 
1 1 1  -16  -39    3 o   69.581   10.094   61.846   15.631   0.0000   0.0000   61.846   15.631  ?   ?    69.581   10.094 0.000000 10.09392 
1 1 1  -16  -39    4 o   37.538   12.642   18.750   12.874   0.0000   0.0000   18.750   12.874  ?   ?    37.538   12.642 0.000000 12.64161 
1 1 1  -16  -39    5 o   34.919   12.505   15.603   12.693   0.0000   0.0000   15.603   12.693  ?   ?    34.919   12.505 0.000000 12.50482 
1 1 1  -16  -39    6 o   34.567   12.232   15.550   12.112   0.0000   0.0000   15.550   12.112  ?   ?    34.567   12.232 0.000000 12.23241 
1 1 1  -16  -39    7 o   36.249   16.423   6.3612   29.406   0.0000   0.0000   6.3612   29.406  ?   ?    36.249   16.423 0.000000 16.42340 
1 1 1  -16  -39    8 o   28.239   13.541 -17.7714   25.217   0.0000   0.0000 -17.7714   25.217  ?   ?    28.239   13.541 0.000000 13.54140 
1 1 1  -16  -39    9 o   43.293   12.637   27.522   13.318   0.0000   0.0000   27.522   13.318  ?   ?    43.293   12.637 0.000000 12.63686 
1 1 1  -16  -39   10 o   58.895   10.483   47.398   13.634   0.0000   0.0000   47.398   13.634  ?   ?    58.895   10.483 0.000000 10.48256 
1 1 1  -16  -39   11 f   48.867   19.057   51.917   30.799   0.0000   0.0000   51.917   30.799  ?   ?    48.867   19.057 0.000000 19.05677 
1 1 1  -16  -39   12 o   26.779   11.427   5.7767   12.382   0.0000   0.0000   5.7767   12.382  ?   ?    26.779   11.427 0.000000 11.42726 
1 1 1  -16  -39   13 o   43.245   17.427   40.695   26.564   0.0000   0.0000   40.695   26.564  ?   ?    43.245   17.427 0.000000 17.42681 
1 1 1  -16  -39   14 o   42.784   13.681   31.736   15.159   0.0000   0.0000   31.736   15.159  ?   ?    42.784   13.681 0.000000 13.68126 
1 1 1  -16  -39   15 o   52.129   12.145   43.285   14.244   0.0000   0.0000   43.285   14.244  ?   ?    52.129   12.145 0.000000 12.14534 
1 1 1  -16  -39   16 f   33.900   15.829   24.514   30.355   0.0000   0.0000   24.514   30.355  ?   ?    33.900   15.829 0.000000 15.82876 
1 1 1  -16  -39   17 o   31.250   14.887   16.396   29.422   0.0000   0.0000   16.396   29.422  ?   ?    31.250   14.887 0.000000 14.88671 
1 1 1  -16  -39   18 o   23.078   11.544 -26.6573   25.563   0.0000   0.0000 -26.6573   25.563  ?   ?    23.078   11.544 0.000000 11.54417 
1 1 1  -16  -39   19 o   34.896   16.294   43.495   32.166   0.0000   0.0000   43.495   32.166  ?   ?    34.896   16.294 0.000000 16.29412 
1 1 1  -16  -38    2 o   51.212   13.554   35.179   16.159   0.0000   0.0000   35.179   16.159  ?   ?    51.212   13.554 0.000000 13.55432 
1 1 1  -16  -38    3 f   28.023   10.964   6.9615   10.222   0.0000   0.0000   6.9615   10.222  ?   ?    28.023   10.964 0.000000 10.96386 
1 1 1  -16  -38    4 o   19.412   9.2526 -12.8900   11.399   0.0000   0.0000 -12.8900   11.399  ?   ?    19.412   9.2526 0.000000 9.252589 
1 1 1  -16  -38    5 o   51.962   12.217   36.093   14.307   0.0000   0.0000   36.093   14.307  ?   ?    51.962   12.217 0.000000 12.21745 
1 1 1  -16  -38    6 o   29.158   11.764   7.1419   12.120   0.0000   0.0000   7.1419   12.120  ?   ?    29.158   11.764 0.000000 11.76359 
1 1 1  -16  -38    7 f   77.340   9.5460   75.674   16.566   0.0000   0.0000   75.674   16.566  ?   ?    77.340   9.5460 0.000000 9.545952 
1 1 1  -16  -38    8 o   41.028   17.408   19.468   28.452   0.0000   0.0000   19.468   28.452  ?   ?    41.028   17.408 0.000000 17.40826 
1 1 1  -16  -38    9 o   69.648   20.071   86.338   33.792   0.0000   0.0000   86.338   33.792  ?   ?    69.648   20.071 0.000000 20.07084 
1 1 1  -16  -38   10 o   30.113   11.891   9.7743   12.120   0.0000   0.0000   9.7743   12.120  ?   ?    30.113   11.891 0.000000 11.89098 
1 1 1  -16  -38   11 o   36.041   12.401   18.229   12.398   0.0000   0.0000   18.229   12.398  ?   ?    36.041   12.401 0.000000 12.40114 
1 1 1  -16  -38   12 o   47.445   18.973   45.222   31.231   0.0000   0.0000   45.222   31.231  ?   ?    47.445   18.973 0.000000 18.97257 
1 1 1  -16  -38   13 o   28.825   11.295   9.8434   10.863   0.0000   0.0000   9.8434   10.863  ?   ?    28.825   11.295 0.000000 11.29516 
1 1 1  -16  -38   14 o   45.805   12.541   32.223   13.552   0.0000   0.0000   32.223   13.552  ?   ?    45.805   12.541 0.000000 12.54072 
1 1 1  -16  -38   15 o   19.167   9.0933  -8.2110   10.755   0.0000   0.0000  -8.2110   10.755  ?   ?    19.167   9.0933 0.000000 9.093329 
1 1 1  -16  -38   16 f   31.664   12.075   15.170   12.169   0.0000   0.0000   15.170   12.169  ?   ?    31.664   12.075 0.000000 12.07535 
1 1 1  -16  -38   17 f   28.301   11.536   10.874   11.793   0.0000   0.0000   10.874   11.793  ?   ?    28.301   11.536 0.000000 11.53561 
1 1 1  -16  -38   18 o   22.194   10.109   0.2981   11.324   0.0000   0.0000   0.2981   11.324  ?   ?    22.194   10.109 0.000000 10.10870 
1 1 1  -16  -38   19 o   28.059   13.689  -0.0004   28.717   0.0000   0.0000  -0.0004   28.717  ?   ?    28.059   13.689 0.000000 13.68889 
1 1 1  -16  -38   20 o   39.539   17.780   61.252   33.726   0.0000   0.0000   61.252   33.726  ?   ?    39.539   17.780 0.000000 17.78036 
1 1 1  -16  -37    1 o   24.682   10.941  -2.7425   12.297   0.0000   0.0000  -2.7425   12.297  ?   ?    24.682   10.941 0.000000 10.94118 
1 1 1  -16  -37    2 o   27.302   11.798   0.3525   13.514   0.0000   0.0000   0.3525   13.514  ?   ?    27.302   11.798 0.000000 11.79796 
1 1 1  -16  -37    3 o  104.430   10.165  133.561   24.027   0.0000   0.0000  133.561   24.027  ?   ?   104.430   10.165 0.000000 10.16463 
1 1 1  -16  -37    4 o   49.233   12.673   31.662   14.388   0.0000   0.0000   31.662   14.388  ?   ?    49.233   12.673 0.000000 12.67313 
1 1 1  -16  -37    5 o   85.087   9.1621   88.500   17.590   0.0000   0.0000   88.500   17.590  ?   ?    85.087   9.1621 0.000000 9.162123 
1 1 1  -16  -37    6 o   78.148   9.4967   75.459   16.665   0.0000   0.0000   75.459   16.665  ?   ?    78.148   9.4967 0.000000 9.496711 
1 1 1  -16  -37    7 o   15.324   7.5227 -17.1950   9.0884   0.0000   0.0000 -17.1950   9.0884  ?   ?    15.324   7.5227 0.000000 7.522711 
1 1 1  -16  -37    8 o   26.734   11.295   3.1623   11.892   0.0000   0.0000   3.1623   11.892  ?   ?    26.734   11.295 0.000000 11.29457 
1 1 1  -16  -37    9 o   27.063   13.098 -28.2848   24.917   0.0000   0.0000 -28.2848   24.917  ?   ?    27.063   13.098 0.000000 13.09778 
1 1 1  -16  -37   10 o   37.653   16.585   9.3408   27.829   0.0000   0.0000   9.3408   27.829  ?   ?    37.653   16.585 0.000000 16.58533 
1 1 1  -16  -37   11 o   33.737   15.478  -1.5870   27.189   0.0000   0.0000  -1.5870   27.189  ?   ?    33.737   15.478 0.000000 15.47810 
1 1 1  -16  -37   12 o   28.191   11.635   6.5616   12.187   0.0000   0.0000   6.5616   12.187  ?   ?    28.191   11.635 0.000000 11.63452 
1 1 1  -16  -37   13 f   91.977   8.9761  108.594   18.686   0.0000   0.0000  108.594   18.686  ?   ?    91.977   8.9761 0.000000 8.976090 
1 1 1  -16  -37   14 o   44.862   13.638   31.029   15.267   0.0000   0.0000   31.029   15.267  ?   ?    44.862   13.638 0.000000 13.63796 
1 1 1  -16  -37   15 o   17.335   8.3792 -12.6806   10.118   0.0000   0.0000 -12.6806   10.118  ?   ?    17.335   8.3792 0.000000 8.379240 
1 1 1  -16  -37   16 o   50.035   12.291   37.894   13.994   0.0000   0.0000   37.894   13.994  ?   ?    50.035   12.291 0.000000 12.29061 
1 1 1  -16  -37   17 o   32.238   15.099   7.2233   27.978   0.0000   0.0000   7.2233   27.978  ?   ?    32.238   15.099 0.000000 15.09928 
1 1 1  -16  -37   18 o   32.200   11.748   16.019   11.267   0.0000   0.0000   16.019   11.267  ?   ?    32.200   11.748 0.000000 11.74752 
1 1 1  -16  -37   19 o   29.278   11.303   12.804   10.752   0.0000   0.0000   12.804   10.752  ?   ?    29.278   11.303 0.000000 11.30312 
1 1 1  -16  -37   20 o   26.216   12.934 -13.6210   27.983   0.0000   0.0000 -13.6210   27.983  ?   ?    26.216   12.934 0.000000 12.93356 
1 1 1  -16  -37   21 o   22.274   11.203 -35.9621   25.755   0.0000   0.0000 -35.9621   25.755  ?   ?    22.274   11.203 0.000000 11.20342 
1 1 1  -16  -36    1 o   62.683   11.558   48.820   15.996   0.0000   0.0000   48.820   15.996  ?   ?    62.683   11.558 0.000000 11.55774 
1 1 1  -16  -36    2 o   84.711   9.2552   86.245   17.681   0.0000   0.0000   86.245   17.681  ?   ?    84.711   9.2552 0.000000 9.255160 
1 1 1  -16  -36    3 o   80.519   9.7211   78.527   17.581   0.0000   0.0000   78.527   17.581  ?   ?    80.519   9.7211 0.000000 9.721135 
1 1 1  -16  -36    4 o   69.827   10.555   60.025   16.369   0.0000   0.0000   60.025   16.369  ?   ?    69.827   10.555 0.000000 10.55484 
1 1 1  -16  -36    5 o  177.875   7.7850  374.898   31.668   0.0000   0.0000  374.898   31.668  ?   ?   177.875   7.7850 0.000000 7.785048 
1 1 1  -16  -36    6 o   60.151   10.557   45.148   14.026   0.0000   0.0000   45.148   14.026  ?   ?    60.151   10.557 0.000000 10.55666 
1 1 1  -16  -36    7 o   70.290   10.298   61.362   16.102   0.0000   0.0000   61.362   16.102  ?   ?    70.290   10.298 0.000000 10.29804 
1 1 1  -16  -36    8 o   56.629   10.599   40.586   13.254   0.0000   0.0000   40.586   13.254  ?   ?    56.629   10.599 0.000000 10.59941 
1 1 1  -16  -36    9 o   72.671   10.055   66.076   16.303   0.0000   0.0000   66.076   16.303  ?   ?    72.671   10.055 0.000000 10.05540 
1 1 1  -16  -36   11 o   34.337   15.622  -2.3004   26.948   0.0000   0.0000  -2.3004   26.948  ?   ?    34.337   15.622 0.000000 15.62167 
1 1 1  -16  -36   12 o   25.432   10.971   1.6448   11.648   0.0000   0.0000   1.6448   11.648  ?   ?    25.432   10.971 0.000000 10.97129 
1 1 1  -16  -36   13 o   28.252   11.605   6.4125   12.050   0.0000   0.0000   6.4125   12.050  ?   ?    28.252   11.605 0.000000 11.60464 
1 1 1  -16  -36   14 o   98.959   8.6984  123.817   19.532   0.0000   0.0000  123.817   19.532  ?   ?    98.959   8.6984 0.000000 8.698387 
1 1 1  -16  -36   15 o   39.059   13.366   22.370   14.397   0.0000   0.0000   22.370   14.397  ?   ?    39.059   13.366 0.000000 13.36564 
1 1 1  -16  -36   16 o   39.665   11.709   22.766   11.379   0.0000   0.0000   22.766   11.379  ?   ?    39.665   11.709 0.000000 11.70922 
1 1 1  -16  -36   17 o   43.763   12.072   28.597   12.504   0.0000   0.0000   28.597   12.504  ?   ?    43.763   12.072 0.000000 12.07171 
1 1 1  -16  -36   18 o   18.188   8.6664  -8.9482   9.9831   0.0000   0.0000  -8.9482   9.9831  ?   ?    18.188   8.6664 0.000000 8.666404 
1 1 1  -16  -36   19 o   17.979   8.6144  -9.6273   10.158   0.0000   0.0000  -9.6273   10.158  ?   ?    17.979   8.6144 0.000000 8.614434 
1 1 1  -16  -36   20 o   31.437   12.194   15.468   12.559   0.0000   0.0000   15.468   12.559  ?   ?    31.437   12.194 0.000000 12.19438 
1 1 1  -16  -36   21 o   30.799   14.740   9.6890   29.557   0.0000   0.0000   9.6890   29.557  ?   ?    30.799   14.740 0.000000 14.73998 
1 1 1  -16  -36   22 o   50.680   20.521   98.592   37.031   0.0000   0.0000   98.592   37.031  ?   ?    50.680   20.521 0.000000 20.52094 
1 1 1  -16  -35    1 o   62.485   11.245   47.930   15.516   0.0000   0.0000   47.930   15.516  ?   ?    62.485   11.245 0.000000 11.24508 
1 1 1  -16  -35    2 o   55.662   12.190   38.683   15.123   0.0000   0.0000   38.683   15.123  ?   ?    55.662   12.190 0.000000 12.19013 
1 1 1  -16  -35    3 o   99.470   7.8409  116.675   17.735   0.0000   0.0000  116.675   17.735  ?   ?    99.470   7.8409 0.000000 7.840886 
1 1 1  -16  -35    4 o   47.163   16.289   26.912   21.398   0.0000   0.0000   26.912   21.398  ?   ?    47.163   16.289 0.000000 16.28906 
1 1 1  -16  -35    5 o  134.518   9.5839  216.508   29.361   0.0000   0.0000  216.508   29.361  ?   ?   134.518   9.5839 0.000000 9.583910 
1 1 1  -16  -35    6 o   75.463   8.8292   68.413   14.986   0.0000   0.0000   68.413   14.986  ?   ?    75.463   8.8292 0.000000 8.829215 
1 1 1  -16  -35    7 o  130.052   7.7288  200.217   22.939   0.0000   0.0000  200.217   22.939  ?   ?   130.052   7.7288 0.000000 7.728836 
1 1 1  -16  -35    8 o   51.479   12.360   34.044   14.402   0.0000   0.0000   34.044   14.402  ?   ?    51.479   12.360 0.000000 12.36025 
1 1 1  -16  -35   10 o   85.347   9.2581   89.080   17.824   0.0000   0.0000   89.080   17.824  ?   ?    85.347   9.2581 0.000000 9.258092 
1 1 1  -16  -35   11 o   38.217   16.784   5.1912   28.306   0.0000   0.0000   5.1912   28.306  ?   ?    38.217   16.784 0.000000 16.78397 
1 1 1  -16  -35   12 o   72.978   20.007   84.768   34.464   0.0000   0.0000   84.768   34.464  ?   ?    72.978   20.007 0.000000 20.00679 
1 1 1  -16  -35   13 o   28.234   11.616   5.6753   12.100   0.0000   0.0000   5.6753   12.100  ?   ?    28.234   11.616 0.000000 11.61638 
1 1 1  -16  -35   14 o   56.249   11.754   42.557   14.667   0.0000   0.0000   42.557   14.667  ?   ?    56.249   11.754 0.000000 11.75370 
1 1 1  -16  -35   15 o   28.702   11.664   7.2850   12.015   0.0000   0.0000   7.2850   12.015  ?   ?    28.702   11.664 0.000000 11.66438 
1 1 1  -16  -35   16 o   71.514   10.604   68.126   16.858   0.0000   0.0000   68.126   16.858  ?   ?    71.514   10.604 0.000000 10.60375 
1 1 1  -16  -35   17 o   78.530   9.6052   81.029   16.932   0.0000   0.0000   81.029   16.932  ?   ?    78.530   9.6052 0.000000 9.605182 
1 1 1  -16  -35   18 o   37.177   12.504   20.471   12.596   0.0000   0.0000   20.471   12.596  ?   ?    37.177   12.504 0.000000 12.50408 
1 1 1  -16  -35   19 o   19.493   9.1448  -6.5820   10.334   0.0000   0.0000  -6.5820   10.334  ?   ?    19.493   9.1448 0.000000 9.144774 
1 1 1  -16  -35   20 o   22.934   10.343  -0.1648   11.506   0.0000   0.0000  -0.1648   11.506  ?   ?    22.934   10.343 0.000000 10.34297 
1 1 1  -16  -35   21 o   21.740   10.067  -3.0362   11.886   0.0000   0.0000  -3.0362   11.886  ?   ?    21.740   10.067 0.000000 10.06678 
1 1 1  -16  -35   22 o   37.101   16.875   35.777   31.417   0.0000   0.0000   35.777   31.417  ?   ?    37.101   16.875 0.000000 16.87457 
1 1 1  -16  -35   23 o   24.165   12.038 -25.8691   26.561   0.0000   0.0000 -25.8691   26.561  ?   ?    24.165   12.038 0.000000 12.03764 
1 1 1  -16  -34    1 o  118.951   14.014  173.501   37.481   0.0000   0.0000  173.501   37.481  ?   ?   118.951   14.014 0.000000 14.01370 
1 1 1  -16  -34    2 o   57.631   16.299   42.449   22.492   0.0000   0.0000   42.449   22.492  ?   ?    57.631   16.299 0.000000 16.29938 
1 1 1  -16  -34    3 o  129.068   7.2175  194.724   21.270   0.0000   0.0000  194.724   21.270  ?   ?   129.068   7.2175 0.000000 7.217539 
1 1 1  -16  -34    4 o   43.906   11.458   23.904   11.653   0.0000   0.0000   23.904   11.653  ?   ?    43.906   11.458 0.000000 11.45787 
1 1 1  -16  -34    5 o   70.453   9.0756   59.401   14.318   0.0000   0.0000   59.401   14.318  ?   ?    70.453   9.0756 0.000000 9.075554 
1 1 1  -16  -34    6 o  219.663   10.703  577.731   53.733   0.0000   0.0000  577.731   53.733  ?   ?   219.663   10.703 0.000000 10.70268 
1 1 1  -16  -34    7 o  103.183   9.8994  127.857   23.129   0.0000   0.0000  127.857   23.129  ?   ?   103.183   9.8994 0.000000 9.899355 
1 1 1  -16  -34    9 o   87.005   9.0793   91.022   17.843   0.0000   0.0000   91.022   17.843  ?   ?    87.005   9.0793 0.000000 9.079301 
1 1 1  -16  -34   10 o   75.912   9.9038   70.432   16.824   0.0000   0.0000   70.432   16.824  ?   ?    75.912   9.9038 0.000000 9.903808 
1 1 1  -16  -34   11 o   26.468   11.327   1.2081   12.228   0.0000   0.0000   1.2081   12.228  ?   ?    26.468   11.327 0.000000 11.32685 
1 1 1  -16  -34   12 o   74.048   19.784   82.072   34.222   0.0000   0.0000   82.072   34.222  ?   ?    74.048   19.784 0.000000 19.78385 
1 1 1  -16  -34   13 o   42.272   17.733   16.472   28.987   0.0000   0.0000   16.472   28.987  ?   ?    42.272   17.733 0.000000 17.73339 
1 1 1  -16  -34   14 o   65.717   10.635   55.299   15.475   0.0000   0.0000   55.299   15.475  ?   ?    65.717   10.635 0.000000 10.63498 
1 1 1  -16  -34   15 o   33.076   12.327   12.759   12.519   0.0000   0.0000   12.759   12.519  ?   ?    33.076   12.327 0.000000 12.32687 
1 1 1  -16  -34   16 o   31.260   11.462   11.639   10.746   0.0000   0.0000   11.639   10.746  ?   ?    31.260   11.462 0.000000 11.46191 
1 1 1  -16  -34   17 o   85.842   10.784   97.502   20.754   0.0000   0.0000   97.502   20.754  ?   ?    85.842   10.784 0.000000 10.78378 
1 1 1  -16  -34   18 o   24.100   10.398   2.0490   10.463   0.0000   0.0000   2.0490   10.463  ?   ?    24.100   10.398 0.000000 10.39754 
1 1 1  -16  -34   19 o   28.259   11.608   7.7384   12.056   0.0000   0.0000   7.7384   12.056  ?   ?    28.259   11.608 0.000000 11.60761 
1 1 1  -16  -34   20 o   68.577   10.441   64.887   15.897   0.0000   0.0000   64.887   15.897  ?   ?    68.577   10.441 0.000000 10.44111 
1 1 1  -16  -34   21 o   23.950   10.203   4.0062   9.8401   0.0000   0.0000   4.0062   9.8401  ?   ?    23.950   10.203 0.000000 10.20259 
1 1 1  -16  -34   22 o   39.040   12.885   25.412   13.388   0.0000   0.0000   25.412   13.388  ?   ?    39.040   12.885 0.000000 12.88539 
1 1 1  -16  -34   23 o   26.720   13.106 -14.5060   27.400   0.0000   0.0000 -14.5060   27.400  ?   ?    26.720   13.106 0.000000 13.10586 
1 1 1  -16  -34   24 o   29.430   14.206   2.9883   28.843   0.0000   0.0000   2.9883   28.843  ?   ?    29.430   14.206 0.000000 14.20630 
1 1 1  -16  -33    1 o   74.330   15.074   69.038   24.805   0.0000   0.0000   69.038   24.805  ?   ?    74.330   15.074 0.000000 15.07362 
1 1 1  -16  -33    2 o   98.182   13.455  117.546   29.489   0.0000   0.0000  117.546   29.489  ?   ?    98.182   13.455 0.000000 13.45517 
1 1 1  -16  -33    3 o   20.593   8.8249  -0.1857   7.4417   0.0000   0.0000  -0.1857   7.4417  ?   ?    20.593   8.8249 0.000000 8.824944 
1 1 1  -16  -33    4 o  114.906   7.2380  154.204   18.969   0.0000   0.0000  154.204   18.969  ?   ?   114.906   7.2380 0.000000 7.238049 
1 1 1  -16  -33    5 o   77.017   8.7044   70.372   15.099   0.0000   0.0000   70.372   15.099  ?   ?    77.017   8.7044 0.000000 8.704393 
1 1 1  -16  -33    6 o   58.087   9.4305   40.705   12.128   0.0000   0.0000   40.705   12.128  ?   ?    58.087   9.4305 0.000000 9.430490 
1 1 1  -16  -33    8 o  116.589   9.6222  161.942   25.489   0.0000   0.0000  161.942   25.489  ?   ?   116.589   9.6222 0.000000 9.622246 
1 1 1  -16  -33    9 o   30.482   11.556   8.5163   11.104   0.0000   0.0000   8.5163   11.104  ?   ?    30.482   11.556 0.000000 11.55599 
1 1 1  -16  -33   10 o   39.650   11.748   19.484   11.438   0.0000   0.0000   19.484   11.438  ?   ?    39.650   11.748 0.000000 11.74828 
1 1 1  -16  -33   11 o   28.139   11.491   4.5518   11.729   0.0000   0.0000   4.5518   11.729  ?   ?    28.139   11.491 0.000000 11.49113 
1 1 1  -16  -33   12 o   80.588   9.5744   78.990   17.343   0.0000   0.0000   78.990   17.343  ?   ?    80.588   9.5744 0.000000 9.574427 
1 1 1  -16  -33   13 o   30.641   11.716   8.9733   11.475   0.0000   0.0000   8.9733   11.475  ?   ?    30.641   11.716 0.000000 11.71589 
1 1 1  -16  -33   14 o   56.223   19.925   46.767   32.143   0.0000   0.0000   46.767   32.143  ?   ?    56.223   19.925 0.000000 19.92456 
1 1 1  -16  -33   15 o   70.553   19.930   78.269   33.649   0.0000   0.0000   78.269   33.649  ?   ?    70.553   19.930 0.000000 19.93040 
1 1 1  -16  -33   16 o   32.653   12.330   11.884   12.613   0.0000   0.0000   11.884   12.613  ?   ?    32.653   12.330 0.000000 12.33031 
1 1 1  -16  -33   17 o   19.005   9.0897 -12.8554   11.200   0.0000   0.0000 -12.8554   11.200  ?   ?    19.005   9.0897 0.000000 9.089651 
1 1 1  -16  -33   19 o   37.103   13.326   19.231   14.426   0.0000   0.0000   19.231   14.426  ?   ?    37.103   13.326 0.000000 13.32624 
1 1 1  -16  -33   20 o   18.891   8.9977 -10.3752   10.739   0.0000   0.0000 -10.3752   10.739  ?   ?    18.891   8.9977 0.000000 8.997727 
1 1 1  -16  -33   21 o   48.339   12.451   34.941   13.881   0.0000   0.0000   34.941   13.881  ?   ?    48.339   12.451 0.000000 12.45074 
1 1 1  -16  -33   22 o   22.903   10.280  -0.1706   11.218   0.0000   0.0000  -0.1706   11.218  ?   ?    22.903   10.280 0.000000 10.28045 
1 1 1  -16  -33   23 o   36.443   12.027   20.953   11.663   0.0000   0.0000   20.953   11.663  ?   ?    36.443   12.027 0.000000 12.02658 
1 1 1  -16  -33   24 f   27.208   13.319 -13.5707   27.875   0.0000   0.0000 -13.5707   27.875  ?   ?    27.208   13.319 0.000000 13.31899 
1 1 1  -16  -33   25 o   41.719   18.154   53.975   32.454   0.0000   0.0000   53.975   32.454  ?   ?    41.719   18.154 0.000000 18.15398 
1 1 1  -16  -32    1 o   67.061   10.125   53.811   15.081   0.0000   0.0000   53.811   15.081  ?   ?    67.061   10.125 0.000000 10.12506 
1 1 1  -16  -32    2 o  134.031   7.3376  209.045   22.460   0.0000   0.0000  209.045   22.460  ?   ?   134.031   7.3376 0.000000 7.337636 
1 1 1  -16  -32    3 o  109.047   12.738  143.221   31.245   0.0000   0.0000  143.221   31.245  ?   ?   109.047   12.738 0.000000 12.73834 
1 1 1  -16  -32    4 o  100.919   13.278  123.641   29.974   0.0000   0.0000  123.641   29.974  ?   ?   100.919   13.278 0.000000 13.27763 
1 1 1  -16  -32    5 o  102.054   7.2242  121.581   16.792   0.0000   0.0000  121.581   16.792  ?   ?   102.054   7.2242 0.000000 7.224214 
1 1 1  -16  -32    7 o   50.400   10.183   30.996   11.360   0.0000   0.0000   30.996   11.360  ?   ?    50.400   10.183 0.000000 10.18322 
1 1 1  -16  -32    8 o   99.806   9.8317  118.665   22.203   0.0000   0.0000  118.665   22.203  ?   ?    99.806   9.8317 0.000000 9.831717 
1 1 1  -16  -32    9 f   45.553   13.449   25.746   15.011   0.0000   0.0000   25.746   15.011  ?   ?    45.553   13.449 0.000000 13.44868 
1 1 1  -16  -32   10 o   59.757   10.275   43.520   13.569   0.0000   0.0000   43.520   13.569  ?   ?    59.757   10.275 0.000000 10.27549 
1 1 1  -16  -32   11 o  112.499   8.1675  149.587   20.920   0.0000   0.0000  149.587   20.920  ?   ?   112.499   8.1675 0.000000 8.167513 
1 1 1  -16  -32   12 o  130.238   7.9948  200.540   23.754   0.0000   0.0000  200.540   23.754  ?   ?   130.238   7.9948 0.000000 7.994761 
1 1 1  -16  -32   13 o   91.779   8.8471  101.051   18.384   0.0000   0.0000  101.051   18.384  ?   ?    91.779   8.8471 0.000000 8.847140 
1 1 1  -16  -32   14 o   27.114   11.106   4.1933   10.998   0.0000   0.0000   4.1933   10.998  ?   ?    27.114   11.106 0.000000 11.10639 
1 1 1  -16  -32   15 o   55.560   19.561   44.257   30.940   0.0000   0.0000   44.257   30.940  ?   ?    55.560   19.561 0.000000 19.56081 
1 1 1  -16  -32   16 o   23.743   10.553  -2.3165   11.515   0.0000   0.0000  -2.3165   11.515  ?   ?    23.743   10.553 0.000000 10.55285 
1 1 1  -16  -32   17 f   20.153   9.5838 -12.8253   12.088   0.0000   0.0000 -12.8253   12.088  ?   ?    20.153   9.5838 0.000000 9.583840 
1 1 1  -16  -32   18 o   75.201   9.7388   71.638   16.395   0.0000   0.0000   71.638   16.395  ?   ?    75.201   9.7388 0.000000 9.738767 
1 1 1  -16  -32   19 o   83.526   10.108   89.976   18.962   0.0000   0.0000   89.976   18.962  ?   ?    83.526   10.108 0.000000 10.10835 
1 1 1  -16  -32   20 o   34.100   12.936   14.718   13.920   0.0000   0.0000   14.718   13.920  ?   ?    34.100   12.936 0.000000 12.93595 
1 1 1  -16  -32   21 o   75.130   9.8706   74.530   16.590   0.0000   0.0000   74.530   16.590  ?   ?    75.130   9.8706 0.000000 9.870627 
1 1 1  -16  -32   22 o   40.423   11.793   23.907   11.602   0.0000   0.0000   23.907   11.602  ?   ?    40.423   11.793 0.000000 11.79321 
1 1 1  -16  -32   23 o   26.783   11.045   7.1963   10.973   0.0000   0.0000   7.1963   10.973  ?   ?    26.783   11.045 0.000000 11.04533 
1 1 1  -16  -32   24 o   24.202   10.573   3.2135   11.100   0.0000   0.0000   3.2135   11.100  ?   ?    24.202   10.573 0.000000 10.57262 
1 1 1  -16  -32   25 o   26.911   13.186 -15.5784   27.514   0.0000   0.0000 -15.5784   27.514  ?   ?    26.911   13.186 0.000000 13.18583 
1 1 1  -16  -32   26 o   34.711   16.111   25.128   30.720   0.0000   0.0000   25.128   30.720  ?   ?    34.711   16.111 0.000000 16.11131 
1 1 1  -16  -31    1 o   85.359   7.5625   85.096   14.645   0.0000   0.0000   85.096   14.645  ?   ?    85.359   7.5625 0.000000 7.562531 
1 1 1  -16  -31    2 o   76.361   8.0388   68.435   13.861   0.0000   0.0000   68.435   13.861  ?   ?    76.361   8.0388 0.000000 8.038788 
1 1 1  -16  -31    3 o   83.697   7.3718   81.822   14.000   0.0000   0.0000   81.822   14.000  ?   ?    83.697   7.3718 0.000000 7.371778 
1 1 1  -16  -31    4 o  133.608   12.200  212.850   36.954   0.0000   0.0000  212.850   36.954  ?   ?   133.608   12.200 0.000000 12.19961 
1 1 1  -16  -31    6 o  110.514   7.2768  142.357   18.333   0.0000   0.0000  142.357   18.333  ?   ?   110.514   7.2768 0.000000 7.276827 
1 1 1  -16  -31    7 o  167.726   7.5282  327.711   28.872   0.0000   0.0000  327.711   28.872  ?   ?   167.726   7.5282 0.000000 7.528158 
1 1 1  -16  -31    8 o  134.559   7.5025  211.306   23.051   0.0000   0.0000  211.306   23.051  ?   ?   134.559   7.5025 0.000000 7.502531 
1 1 1  -16  -31    9 o   42.295   12.326   21.884   12.680   0.0000   0.0000   21.884   12.680  ?   ?    42.295   12.326 0.000000 12.32637 
1 1 1  -16  -31   10 f   52.548   13.051   34.569   15.650   0.0000   0.0000   34.569   15.650  ?   ?    52.548   13.051 0.000000 13.05091 
1 1 1  -16  -31   11 o   27.316   10.661   5.7424   9.6450   0.0000   0.0000   5.7424   9.6450  ?   ?    27.316   10.661 0.000000 10.66083 
1 1 1  -16  -31   12 o   63.938   10.728   49.944   15.169   0.0000   0.0000   49.944   15.169  ?   ?    63.938   10.728 0.000000 10.72848 
1 1 1  -16  -31   13 f   62.760   10.802   48.430   14.980   0.0000   0.0000   48.430   14.980  ?   ?    62.760   10.802 0.000000 10.80157 
1 1 1  -16  -31   14 o   49.926   11.317   31.305   12.652   0.0000   0.0000   31.305   12.652  ?   ?    49.926   11.317 0.000000 11.31691 
1 1 1  -16  -31   15 o   53.023   13.689   36.635   16.753   0.0000   0.0000   36.635   16.753  ?   ?    53.023   13.689 0.000000 13.68903 
1 1 1  -16  -31   17 o   68.469   10.977   59.363   16.648   0.0000   0.0000   59.363   16.648  ?   ?    68.469   10.977 0.000000 10.97689 
1 1 1  -16  -31   18 o   77.136   9.8667   74.550   17.048   0.0000   0.0000   74.550   17.048  ?   ?    77.136   9.8667 0.000000 9.866742 
1 1 1  -16  -31   19 o   70.593   10.290   63.685   16.162   0.0000   0.0000   63.685   16.162  ?   ?    70.593   10.290 0.000000 10.28961 
1 1 1  -16  -31   20 o   79.891   10.201   82.273   18.258   0.0000   0.0000   82.273   18.258  ?   ?    79.891   10.201 0.000000 10.20148 
1 1 1  -16  -31   21 o   38.987   12.368   21.254   12.408   0.0000   0.0000   21.254   12.408  ?   ?    38.987   12.368 0.000000 12.36784 
1 1 1  -16  -31   22 o   84.482   9.2862   92.456   17.689   0.0000   0.0000   92.456   17.689  ?   ?    84.482   9.2862 0.000000 9.286229 
1 1 1  -16  -31   23 o   34.686   12.445   17.147   12.579   0.0000   0.0000   17.147   12.579  ?   ?    34.686   12.445 0.000000 12.44538 
1 1 1  -16  -31   24 o   43.644   12.601   29.436   13.307   0.0000   0.0000   29.436   13.307  ?   ?    43.644   12.601 0.000000 12.60053 
1 1 1  -16  -31   25 o   25.649   10.368   7.1914   9.4359   0.0000   0.0000   7.1914   9.4359  ?   ?    25.649   10.368 0.000000 10.36844 
1 1 1  -16  -31   26 o   62.531   21.801  114.683   38.372   0.0000   0.0000  114.683   38.372  ?   ?    62.531   21.801 0.000000 21.80083 
1 1 1  -16  -31   27 o   0.0000   0.0000 -87.1178   21.615   0.0000   0.0000 -87.1178   21.615  ?   ?    0.0000   0.0000 0.000000 0.000000 
1 1 1  -16  -30    1 o  102.741   8.7398  123.446   20.389   0.0000   0.0000  123.446   20.389  ?   ?   102.741   8.7398 0.000000 8.739758 
1 1 1  -16  -30    2 o   42.227   10.609   21.654   10.255   0.0000   0.0000   21.654   10.255  ?   ?    42.227   10.609 0.000000 10.60873 
1 1 1  -16  -30    3 o  180.147   7.3796  376.395   30.412   0.0000   0.0000  376.395   30.412  ?   ?   180.147   7.3796 0.000000 7.379625 
1 1 1  -16  -30    5 o  125.124   12.259  186.557   34.714   0.0000   0.0000  186.557   34.714  ?   ?   125.124   12.259 0.000000 12.25925 
1 1 1  -16  -30    6 o   88.813   13.595   95.842   26.800   0.0000   0.0000   95.842   26.800  ?   ?    88.813   13.595 0.000000 13.59491 
1 1 1  -16  -30    7 o  156.320   7.2098  283.909   25.767   0.0000   0.0000  283.909   25.767  ?   ?   156.320   7.2098 0.000000 7.209808 
1 1 1  -16  -30    8 o  179.234   9.8598  377.698   40.356   0.0000   0.0000  377.698   40.356  ?   ?   179.234   9.8598 0.000000 9.859783 
1 1 1  -16  -30    9 o  128.255   7.3852  191.725   21.622   0.0000   0.0000  191.725   21.622  ?   ?   128.255   7.3852 0.000000 7.385221 
1 1 1  -16  -30   10 o  282.384   12.046  951.206   77.800   0.0000   0.0000  951.206   77.800  ?   ?   282.384   12.046 0.000000 12.04597 
1 1 1  -16  -30   11 o  265.845   11.687  843.730   71.049   0.0000   0.0000  843.730   71.049  ?   ?   265.845   11.687 0.000000 11.68668 
1 1 1  -16  -30   12 o  175.174   7.7670  359.033   31.113   0.0000   0.0000  359.033   31.113  ?   ?   175.174   7.7670 0.000000 7.766971 
1 1 1  -16  -30   13 o  101.988   7.6758  122.238   17.814   0.0000   0.0000  122.238   17.814  ?   ?   101.988   7.6758 0.000000 7.675809 
1 1 1  -16  -30   14 o   37.102   12.646   15.846   12.885   0.0000   0.0000   15.846   12.885  ?   ?    37.102   12.646 0.000000 12.64597 
1 1 1  -16  -30   15 o  105.979   8.3391  133.321   20.097   0.0000   0.0000  133.321   20.097  ?   ?   105.979   8.3391 0.000000 8.339067 
1 1 1  -16  -30   16 o   47.206   12.692   28.532   14.030   0.0000   0.0000   28.532   14.030  ?   ?    47.206   12.692 0.000000 12.69195 
1 1 1  -16  -30   17 o   99.614   17.448  135.639   38.394   0.0000   0.0000  135.639   38.394  ?   ?    99.614   17.448 0.000000 17.44832 
1 1 1  -16  -30   18 o  111.383   16.779  170.926   41.516   0.0000   0.0000  170.926   41.516  ?   ?   111.383   16.779 0.000000 16.77949 
1 1 1  -16  -30   19 o   32.861   15.227 -10.8341   27.263   0.0000   0.0000 -10.8341   27.263  ?   ?    32.861   15.227 0.000000 15.22679 
1 1 1  -16  -30   20 o   47.219   12.562   30.270   13.834   0.0000   0.0000   30.270   13.834  ?   ?    47.219   12.562 0.000000 12.56158 
1 1 1  -16  -30   21 o   74.262   11.475   73.008   18.906   0.0000   0.0000   73.008   18.906  ?   ?    74.262   11.475 0.000000 11.47500 
1 1 1  -16  -30   22 o   42.557   13.492   26.168   14.768   0.0000   0.0000   26.168   14.768  ?   ?    42.557   13.492 0.000000 13.49204 
1 1 1  -16  -30   23 o   45.452   12.426   29.814   13.316   0.0000   0.0000   29.814   13.316  ?   ?    45.452   12.426 0.000000 12.42640 
1 1 1  -16  -30   24 o   57.531   10.475   45.322   13.306   0.0000   0.0000   45.322   13.306  ?   ?    57.531   10.475 0.000000 10.47457 
1 1 1  -16  -30   25 o   62.545   10.215   54.001   14.141   0.0000   0.0000   54.001   14.141  ?   ?    62.545   10.215 0.000000 10.21470 
1 1 1  -16  -30   26 o   30.766   11.396   13.493   10.668   0.0000   0.0000   13.493   10.668  ?   ?    30.766   11.396 0.000000 11.39555 
1 1 1  -16  -30   28 o   57.738   21.405  106.409   37.652   0.0000   0.0000  106.409   37.652  ?   ?    57.738   21.405 0.000000 21.40460 
1 1 1  -16  -29    1 o  267.913   8.7388  833.056   53.600   0.0000   0.0000  833.056   53.600  ?   ?   267.913   8.7388 0.000000 8.738828 
1 1 1  -16  -29    2 o   98.877   7.2224  113.573   16.258   0.0000   0.0000  113.573   16.258  ?   ?    98.877   7.2224 0.000000 7.222447 
1 1 1  -16  -29    4 o  159.959   7.2667  296.554   26.577   0.0000   0.0000  296.554   26.577  ?   ?   159.959   7.2667 0.000000 7.266728 
1 1 1  -16  -29    5 o  136.587   7.1137  216.369   22.198   0.0000   0.0000  216.369   22.198  ?   ?   136.587   7.1137 0.000000 7.113696 
1 1 1  -16  -29    6 o  164.133   12.031  318.841   44.954   0.0000   0.0000  318.841   44.954  ?   ?   164.133   12.031 0.000000 12.03095 
1 1 1  -16  -29    7 o  200.374   12.342  475.875   56.417   0.0000   0.0000  475.875   56.417  ?   ?   200.374   12.342 0.000000 12.34188 
1 1 1  -16  -29    8 o   58.115   8.5769   40.111   11.084   0.0000   0.0000   40.111   11.084  ?   ?    58.115   8.5769 0.000000 8.576941 
1 1 1  -16  -29    9 o  138.475   7.2892  222.959   23.058   0.0000   0.0000  222.959   23.058  ?   ?   138.475   7.2892 0.000000 7.289227 
1 1 1  -16  -29   10 o  137.565   7.5997  220.510   23.873   0.0000   0.0000  220.510   23.873  ?   ?   137.565   7.5997 0.000000 7.599676 
1 1 1  -16  -29   11 o  227.072   10.760  609.538   55.852   0.0000   0.0000  609.538   55.852  ?   ?   227.072   10.760 0.000000 10.76011 
1 1 1  -16  -29   12 o   48.431   13.695   29.080   15.880   0.0000   0.0000   29.080   15.880  ?   ?    48.431   13.695 0.000000 13.69511 
1 1 1  -16  -29   13 o   92.175   8.1193  100.020   16.981   0.0000   0.0000  100.020   16.981  ?   ?    92.175   8.1193 0.000000 8.119291 
1 1 1  -16  -29   14 o   55.957   10.026   38.060   12.389   0.0000   0.0000   38.060   12.389  ?   ?    55.957   10.026 0.000000 10.02584 
1 1 1  -16  -29   15 o  148.275   7.9134  258.410   26.801   0.0000   0.0000  258.410   26.801  ?   ?   148.275   7.9134 0.000000 7.913438 
1 1 1  -16  -29   16 o   30.920   12.042   7.9508   12.286   0.0000   0.0000   7.9508   12.286  ?   ?    30.920   12.042 0.000000 12.04245 
1 1 1  -16  -29   17 o   48.842   11.712   30.186   12.944   0.0000   0.0000   30.186   12.944  ?   ?    48.842   11.712 0.000000 11.71207 
1 1 1  -16  -29   18 o   75.410   19.773   82.145   34.595   0.0000   0.0000   82.145   34.595  ?   ?    75.410   19.773 0.000000 19.77266 
1 1 1  -16  -29   19 o   70.683   20.071   75.407   34.036   0.0000   0.0000   75.407   34.036  ?   ?    70.683   20.071 0.000000 20.07095 
1 1 1  -16  -29   20 o   37.643   11.922   18.210   11.534   0.0000   0.0000   18.210   11.534  ?   ?    37.643   11.922 0.000000 11.92241 
1 1 1  -16  -29   21 o   39.379   11.973   20.544   11.766   0.0000   0.0000   20.544   11.766  ?   ?    39.379   11.973 0.000000 11.97289 
1 1 1  -16  -29   22 o   64.503   11.176   54.896   15.928   0.0000   0.0000   54.896   15.928  ?   ?    64.503   11.176 0.000000 11.17629 
1 1 1  -16  -29   23 o   66.393   10.823   58.527   15.906   0.0000   0.0000   58.527   15.906  ?   ?    66.393   10.823 0.000000 10.82339 
1 1 1  -16  -29   24 o   30.201   11.285   11.107   10.505   0.0000   0.0000   11.107   10.505  ?   ?    30.201   11.285 0.000000 11.28488 
1 1 1  -16  -29   25 o   36.257   16.329   13.564   28.570   0.0000   0.0000   13.564   28.570  ?   ?    36.257   16.329 0.000000 16.32944 
1 1 1  -16  -29   26 o   38.061   17.005   23.362   30.305   0.0000   0.0000   23.362   30.305  ?   ?    38.061   17.005 0.000000 17.00471 
1 1 1  -16  -29   27 f   35.097   11.697   18.768   11.026   0.0000   0.0000   18.768   11.026  ?   ?    35.097   11.697 0.000000 11.69738 
1 1 1  -16  -29   28 o   41.651   18.117   45.004   32.294   0.0000   0.0000   45.004   32.294  ?   ?    41.651   18.117 0.000000 18.11689 
1 1 1  -16  -29   29 o   50.098   20.270   82.862   36.098   0.0000   0.0000   82.862   36.098  ?   ?    50.098   20.270 0.000000 20.26962 
1 1 1  -16  -28    1 o   89.467   7.3352   92.994   14.912   0.0000   0.0000   92.994   14.912  ?   ?    89.467   7.3352 0.000000 7.335162 
1 1 1  -16  -28    3 o   65.192   8.2703   49.952   12.082   0.0000   0.0000   49.952   12.082  ?   ?    65.192   8.2703 0.000000 8.270336 
1 1 1  -16  -28    4 o  173.088   7.3978  346.845   29.286   0.0000   0.0000  346.845   29.286  ?   ?   173.088   7.3978 0.000000 7.397828 
1 1 1  -16  -28    5 o  267.237   8.5276  828.908   52.176   0.0000   0.0000  828.908   52.176  ?   ?   267.237   8.5276 0.000000 8.527617 
1 1 1  -16  -28    6 o   86.664   7.6371   87.587   15.018   0.0000   0.0000   87.587   15.018  ?   ?    86.664   7.6371 0.000000 7.637080 
1 1 1  -16  -28    7 o  135.034   12.413  216.386   37.996   0.0000   0.0000  216.386   37.996  ?   ?   135.034   12.413 0.000000 12.41295 
1 1 1  -16  -28    8 o  201.984   12.330  482.644   56.819   0.0000   0.0000  482.644   56.819  ?   ?   201.984   12.330 0.000000 12.32959 
1 1 1  -16  -28    9 o   52.157   9.1574   32.585   10.550   0.0000   0.0000   32.585   10.550  ?   ?    52.157   9.1574 0.000000 9.157372 
1 1 1  -16  -28   10 o  180.108   7.5867  376.952   31.254   0.0000   0.0000  376.952   31.254  ?   ?   180.108   7.5867 0.000000 7.586707 
1 1 1  -16  -28   11 o  131.896   7.3587  202.414   22.162   0.0000   0.0000  202.414   22.162  ?   ?   131.896   7.3587 0.000000 7.358662 
1 1 1  -16  -28   12 o   34.870   12.171   13.078   11.962   0.0000   0.0000   13.078   11.962  ?   ?    34.870   12.171 0.000000 12.17130 
1 1 1  -16  -28   13 o  196.681   10.060  456.216   45.210   0.0000   0.0000  456.216   45.210  ?   ?   196.681   10.060 0.000000 10.06046 
1 1 1  -16  -28   14 o   89.433   7.9344   94.022   16.099   0.0000   0.0000   94.022   16.099  ?   ?    89.433   7.9344 0.000000 7.934437 
1 1 1  -16  -28   15 o  169.519   7.5400  335.788   29.228   0.0000   0.0000  335.788   29.228  ?   ?   169.519   7.5400 0.000000 7.540044 
1 1 1  -16  -28   16 o   45.840   11.878   26.193   12.582   0.0000   0.0000   26.193   12.582  ?   ?    45.840   11.878 0.000000 11.87761 
1 1 1  -16  -28   17 o   40.776   12.773   20.361   13.274   0.0000   0.0000   20.361   13.274  ?   ?    40.776   12.773 0.000000 12.77312 
1 1 1  -16  -28   18 o  125.698   15.452  203.070   43.591   0.0000   0.0000  203.070   43.591  ?   ?   125.698   15.452 0.000000 15.45241 
1 1 1  -16  -28   19 o   65.489   18.327   60.302   28.592   0.0000   0.0000   60.302   28.592  ?   ?    65.489   18.327 0.000000 18.32688 
1 1 1  -16  -28   20 o   27.026   13.118 -34.8166   25.463   0.0000   0.0000 -34.8166   25.463  ?   ?    27.026   13.118 0.000000 13.11772 
1 1 1  -16  -28   21 o   31.353   12.165   9.5937   12.502   0.0000   0.0000   9.5937   12.502  ?   ?    31.353   12.165 0.000000 12.16526 
1 1 1  -16  -28   22 o   39.210   12.528   20.361   12.713   0.0000   0.0000   20.361   12.713  ?   ?    39.210   12.528 0.000000 12.52805 
1 1 1  -16  -28   23 o   35.193   13.037   15.358   13.962   0.0000   0.0000   15.358   13.962  ?   ?    35.193   13.037 0.000000 13.03674 
1 1 1  -16  -28   25 o   35.414   16.062   7.0701   28.220   0.0000   0.0000   7.0701   28.220  ?   ?    35.414   16.062 0.000000 16.06240 
1 1 1  -16  -28   26 o   46.654   12.284   32.087   13.316   0.0000   0.0000   32.087   13.316  ?   ?    46.654   12.284 0.000000 12.28372 
1 1 1  -16  -28   27 o   68.047   9.7534   62.971   14.780   0.0000   0.0000   62.971   14.780  ?   ?    68.047   9.7534 0.000000 9.753414 
1 1 1  -16  -28   28 o   21.654   9.9285  -2.5734   11.164   0.0000   0.0000  -2.5734   11.164  ?   ?    21.654   9.9285 0.000000 9.928472 
1 1 1  -16  -28   29 o   27.106   13.250 -16.2163   27.300   0.0000   0.0000 -16.2163   27.300  ?   ?    27.106   13.250 0.000000 13.25029 
1 1 1  -16  -28   30 o   28.618   13.884  -4.2038   28.440   0.0000   0.0000  -4.2038   28.440  ?   ?    28.618   13.884 0.000000 13.88413 
1 1 1  -16  -27    2 o  173.353   7.4584  347.298   29.570   0.0000   0.0000  347.298   29.570  ?   ?   173.353   7.4584 0.000000 7.458384 
1 1 1  -16  -27    3 o  239.634   8.1329  664.292   44.613   0.0000   0.0000  664.292   44.613  ?   ?   239.634   8.1329 0.000000 8.132899 
1 1 1  -16  -27    4 o  246.618   8.1588  703.938   46.063   0.0000   0.0000  703.938   46.063  ?   ?   246.618   8.1588 0.000000 8.158768 
1 1 1  -16  -27    5 o  153.987   9.2797  275.987   32.606   0.0000   0.0000  275.987   32.606  ?   ?   153.987   9.2797 0.000000 9.279738 
1 1 1  -16  -27    6 o   88.059   7.2373   90.156   14.481   0.0000   0.0000   90.156   14.481  ?   ?    88.059   7.2373 0.000000 7.237285 
1 1 1  -16  -27    7 o   71.261   8.1197   59.547   13.028   0.0000   0.0000   59.547   13.028  ?   ?    71.261   8.1197 0.000000 8.119685 
1 1 1  -16  -27    8 o  170.694   11.931  343.479   46.392   0.0000   0.0000  343.479   46.392  ?   ?   170.694   11.931 0.000000 11.93076 
1 1 1  -16  -27    9 o  124.761   12.133  184.666   34.263   0.0000   0.0000  184.666   34.263  ?   ?   124.761   12.133 0.000000 12.13295 
1 1 1  -16  -27   10 o  140.675   7.2267  229.668   23.227   0.0000   0.0000  229.668   23.227  ?   ?   140.675   7.2267 0.000000 7.226743 
1 1 1  -16  -27   11 o   97.302   7.2440  110.249   16.042   0.0000   0.0000  110.249   16.042  ?   ?    97.302   7.2440 0.000000 7.243971 
1 1 1  -16  -27   12 o  109.365   7.9698  139.650   19.844   0.0000   0.0000  139.650   19.844  ?   ?   109.365   7.9698 0.000000 7.969771 
1 1 1  -16  -27   13 o   77.012   10.974   71.134   18.827   0.0000   0.0000   71.134   18.827  ?   ?    77.012   10.974 0.000000 10.97447 
1 1 1  -16  -27   14 o   36.148   13.129   13.265   14.052   0.0000   0.0000   13.265   14.052  ?   ?    36.148   13.129 0.000000 13.12948 
1 1 1  -16  -27   15 o  165.315   7.5014  318.760   28.354   0.0000   0.0000  318.760   28.354  ?   ?   165.315   7.5014 0.000000 7.501429 
1 1 1  -16  -27   16 o   20.826   9.2762  -3.1458   8.9465   0.0000   0.0000  -3.1458   8.9465  ?   ?    20.826   9.2762 0.000000 9.276155 
1 1 1  -16  -27   17 o  155.081   7.8707  282.161   27.890   0.0000   0.0000  282.161   27.890  ?   ?   155.081   7.8707 0.000000 7.870706 
1 1 1  -16  -27   18 o  122.874   8.1085  178.206   22.712   0.0000   0.0000  178.206   22.712  ?   ?   122.874   8.1085 0.000000 8.108470 
1 1 1  -16  -27   19 o   54.313   11.771   37.156   14.232   0.0000   0.0000   37.156   14.232  ?   ?    54.313   11.771 0.000000 11.77069 
1 1 1  -16  -27   20 o  116.449   15.956  178.850   41.475   0.0000   0.0000  178.850   41.475  ?   ?   116.449   15.956 0.000000 15.95574 
1 1 1  -16  -27   21 o   82.569   19.307   99.755   35.889   0.0000   0.0000   99.755   35.889  ?   ?    82.569   19.307 0.000000 19.30743 
1 1 1  -16  -27   22 o   98.061   8.7043  117.429   19.364   0.0000   0.0000  117.429   19.364  ?   ?    98.061   8.7043 0.000000 8.704256 
1 1 1  -16  -27   23 o   67.655   10.365   58.468   15.564   0.0000   0.0000   58.468   15.564  ?   ?    67.655   10.365 0.000000 10.36478 
1 1 1  -16  -27   25 o   62.253   11.273   52.173   15.496   0.0000   0.0000   52.173   15.496  ?   ?    62.253   11.273 0.000000 11.27346 
1 1 1  -16  -27   26 o   32.203   11.548   13.586   10.828   0.0000   0.0000   13.586   10.828  ?   ?    32.203   11.548 0.000000 11.54764 
1 1 1  -16  -27   27 o   26.143   11.056   4.9782   11.414   0.0000   0.0000   4.9782   11.414  ?   ?    26.143   11.056 0.000000 11.05615 
1 1 1  -16  -27   28 o   20.589   9.5299  -4.5324   10.636   0.0000   0.0000  -4.5324   10.636  ?   ?    20.589   9.5299 0.000000 9.529909 
1 1 1  -16  -27   29 o   49.408   12.280   37.653   13.848   0.0000   0.0000   37.653   13.848  ?   ?    49.408   12.280 0.000000 12.27978 
1 1 1  -16  -27   30 o   41.884   18.218   46.333   32.654   0.0000   0.0000   46.333   32.654  ?   ?    41.884   18.218 0.000000 18.21791 
1 1 1  -16  -27   31 o   46.616   19.433   72.663   34.481   0.0000   0.0000   72.663   34.481  ?   ?    46.616   19.433 0.000000 19.43261 
1 1 1  -16  -26    1 o  301.904   12.288  1061.36   84.865   0.0000   0.0000  1061.36   84.865  ?   ?   301.904   12.288 0.000000 12.28759 
1 1 1  -16  -26    2 o   94.357   9.2227  103.867   19.695   0.0000   0.0000  103.867   19.695  ?   ?    94.357   9.2227 0.000000 9.222746 
1 1 1  -16  -26    3 o  107.979   6.9599  134.866   17.136   0.0000   0.0000  134.866   17.136  ?   ?   107.979   6.9599 0.000000 6.959879 
1 1 1  -16  -26    4 o  194.832   7.5555  438.500   33.682   0.0000   0.0000  438.500   33.682  ?   ?   194.832   7.5555 0.000000 7.555523 
1 1 1  -16  -26    5 o  162.100   7.1466  303.599   26.492   0.0000   0.0000  303.599   26.492  ?   ?   162.100   7.1466 0.000000 7.146584 
1 1 1  -16  -26    6 o  154.567   7.3745  276.367   26.055   0.0000   0.0000  276.367   26.055  ?   ?   154.567   7.3745 0.000000 7.374530 
1 1 1  -16  -26    7 o  168.243   7.2457  327.378   27.880   0.0000   0.0000  327.378   27.880  ?   ?   168.243   7.2457 0.000000 7.245722 
1 1 1  -16  -26    8 o  170.983   7.2973  338.344   28.538   0.0000   0.0000  338.344   28.538  ?   ?   170.983   7.2973 0.000000 7.297342 
1 1 1  -16  -26    9 o   41.274   15.624   15.200   20.282   0.0000   0.0000   15.200   20.282  ?   ?    41.274   15.624 0.000000 15.62444 
1 1 1  -16  -26   11 o   51.126   9.0158   31.262   10.181   0.0000   0.0000   31.262   10.181  ?   ?    51.126   9.0158 0.000000 9.015754 
1 1 1  -16  -26   12 o   99.596   7.4348  115.529   16.853   0.0000   0.0000  115.529   16.853  ?   ?    99.596   7.4348 0.000000 7.434762 
1 1 1  -16  -26   13 o   93.186   8.4913  101.799   17.940   0.0000   0.0000  101.799   17.940  ?   ?    93.186   8.4913 0.000000 8.491312 
1 1 1  -16  -26   15 o   69.089   11.654   57.906   17.801   0.0000   0.0000   57.906   17.801  ?   ?    69.089   11.654 0.000000 11.65356 
1 1 1  -16  -26   16 o   89.464   7.8127   93.920   15.863   0.0000   0.0000   93.920   15.863  ?   ?    89.464   7.8127 0.000000 7.812726 
1 1 1  -16  -26   17 o  115.340   7.7493  155.820   20.371   0.0000   0.0000  155.820   20.371  ?   ?   115.340   7.7493 0.000000 7.749286 
1 1 1  -16  -26   18 o  152.675   7.8751  273.440   27.470   0.0000   0.0000  273.440   27.470  ?   ?   152.675   7.8751 0.000000 7.875142 
1 1 1  -16  -26   19 o   51.023   10.939   32.296   12.411   0.0000   0.0000   32.296   12.411  ?   ?    51.023   10.939 0.000000 10.93894 
1 1 1  -16  -26   20 o   35.106   12.136   14.106   11.879   0.0000   0.0000   14.106   11.879  ?   ?    35.106   12.136 0.000000 12.13590 
1 1 1  -16  -26   21 o   41.024   17.524   8.9349   29.170   0.0000   0.0000   8.9349   29.170  ?   ?    41.024   17.524 0.000000 17.52358 
1 1 1  -16  -26   22 o   74.273   19.592   82.161   33.833   0.0000   0.0000   82.161   33.833  ?   ?    74.273   19.592 0.000000 19.59203 
1 1 1  -16  -26   23 o   73.949   9.8526   68.306   16.287   0.0000   0.0000   68.306   16.287  ?   ?    73.949   9.8526 0.000000 9.852551 
1 1 1  -16  -26   24 o   70.998   11.662   66.051   18.323   0.0000   0.0000   66.051   18.323  ?   ?    70.998   11.662 0.000000 11.66202 
1 1 1  -16  -26   25 o   61.481   12.390   51.550   16.859   0.0000   0.0000   51.550   16.859  ?   ?    61.481   12.390 0.000000 12.38985 
1 1 1  -16  -26   26 o   21.930   9.7487  -1.2358   9.8318   0.0000   0.0000  -1.2358   9.8318  ?   ?    21.930   9.7487 0.000000 9.748697 
1 1 1  -16  -26   27 o   58.507   11.008   46.904   14.223   0.0000   0.0000   46.904   14.223  ?   ?    58.507   11.008 0.000000 11.00810 
1 1 1  -16  -26   28 o   66.125   10.397   59.776   15.241   0.0000   0.0000   59.776   15.241  ?   ?    66.125   10.397 0.000000 10.39717 
1 1 1  -16  -26   29 o   66.935   9.7722   61.112   14.553   0.0000   0.0000   61.112   14.553  ?   ?    66.935   9.7722 0.000000 9.772157 
1 1 1  -16  -26   30 o   29.754   11.061   12.194   10.068   0.0000   0.0000   12.194   10.068  ?   ?    29.754   11.061 0.000000 11.06132 
1 1 1  -16  -26   31 o   34.891   16.070   20.965   29.700   0.0000   0.0000   20.965   29.700  ?   ?    34.891   16.070 0.000000 16.06953 
1 1 1  -16  -26   32 o   35.025   16.572   30.491   35.253   0.0000   0.0000   30.491   35.253  ?   ?    35.025   16.572 0.000000 16.57170 
1 1 1  -16  -25    1 o  289.419   8.7333  967.024   57.877   0.0000   0.0000  967.024   57.877  ?   ?   289.419   8.7333 0.000000 8.733251 
1 1 1  -16  -25    2 o  143.826   9.2378  239.819   30.297   0.0000   0.0000  239.819   30.297  ?   ?   143.826   9.2378 0.000000 9.237796 
1 1 1  -16  -25    3 o   79.908   9.6912   74.866   17.390   0.0000   0.0000   74.866   17.390  ?   ?    79.908   9.6912 0.000000 9.691197 
1 1 1  -16  -25    4 o  233.346   12.409  635.083   66.139   0.0000   0.0000  635.083   66.139  ?   ?   233.346   12.409 0.000000 12.40859 
1 1 1  -16  -25    5 o  226.365   8.0213  591.923   41.559   0.0000   0.0000  591.923   41.559  ?   ?   226.365   8.0213 0.000000 8.021285 
1 1 1  -16  -25    6 o  120.063   7.0466  166.694   19.310   0.0000   0.0000  166.694   19.310  ?   ?   120.063   7.0466 0.000000 7.046556 
1 1 1  -16  -25    7 o  180.178   7.3662  375.139   30.362   0.0000   0.0000  375.139   30.362  ?   ?   180.178   7.3662 0.000000 7.366239 
1 1 1  -16  -25    8 o  128.284   7.1401  190.453   20.915   0.0000   0.0000  190.453   20.915  ?   ?   128.284   7.1401 0.000000 7.140062 
1 1 1  -16  -25    9 o  246.161   8.1660  701.781   46.018   0.0000   0.0000  701.781   46.018  ?   ?   246.161   8.1660 0.000000 8.166027 
1 1 1  -16  -25   10 o   99.257   12.660  117.384   28.151   0.0000   0.0000  117.384   28.151  ?   ?    99.257   12.660 0.000000 12.65970 
1 1 1  -16  -25   12 o   33.365   11.051   12.453   9.8441   0.0000   0.0000   12.453   9.8441  ?   ?    33.365   11.051 0.000000 11.05072 
1 1 1  -16  -25   13 o  112.038   7.3650  145.946   18.812   0.0000   0.0000  145.946   18.812  ?   ?   112.038   7.3650 0.000000 7.365047 
1 1 1  -16  -25   14 o   82.674   8.7966   80.400   16.416   0.0000   0.0000   80.400   16.416  ?   ?    82.674   8.7966 0.000000 8.796585 
1 1 1  -16  -25   15 o   90.772   10.435   97.840   21.319   0.0000   0.0000   97.840   21.319  ?   ?    90.772   10.435 0.000000 10.43482 
1 1 1  -16  -25   16 o  160.758   9.6593  303.821   35.433   0.0000   0.0000  303.821   35.433  ?   ?   160.758   9.6593 0.000000 9.659333 
1 1 1  -16  -25   17 o   83.333   8.3693   81.833   15.772   0.0000   0.0000   81.833   15.772  ?   ?    83.333   8.3693 0.000000 8.369308 
1 1 1  -16  -25   18 o   45.299   11.778   25.356   12.343   0.0000   0.0000   25.356   12.343  ?   ?    45.299   11.778 0.000000 11.77756 
1 1 1  -16  -25   19 o  105.531   7.9709  131.075   19.141   0.0000   0.0000  131.075   19.141  ?   ?   105.531   7.9709 0.000000 7.970886 
1 1 1  -16  -25   20 o   64.542   10.395   50.844   14.858   0.0000   0.0000   50.844   14.858  ?   ?    64.542   10.395 0.000000 10.39492 
1 1 1  -16  -25   21 o   73.713   8.7068   65.275   14.429   0.0000   0.0000   65.275   14.429  ?   ?    73.713   8.7068 0.000000 8.706787 
1 1 1  -16  -25   22 o  157.174   14.541  318.719   51.797   0.0000   0.0000  318.719   51.797  ?   ?   157.174   14.541 0.000000 14.54051 
1 1 1  -16  -25   24 o   56.855   19.939   50.527   32.127   0.0000   0.0000   50.527   32.127  ?   ?    56.855   19.939 0.000000 19.93925 
1 1 1  -16  -25   25 o   40.137   12.624   21.652   12.953   0.0000   0.0000   21.652   12.953  ?   ?    40.137   12.624 0.000000 12.62422 
1 1 1  -16  -25   26 o   81.447   10.848   86.717   19.751   0.0000   0.0000   86.717   19.751  ?   ?    81.447   10.848 0.000000 10.84751 
1 1 1  -16  -25   27 o  112.672   8.3318  158.997   21.368   0.0000   0.0000  158.997   21.368  ?   ?   112.672   8.3318 0.000000 8.331847 
1 1 1  -16  -25   28 o   47.117   11.045   30.911   11.722   0.0000   0.0000   30.911   11.722  ?   ?    47.117   11.045 0.000000 11.04531 
1 1 1  -16  -25   29 o   19.586   9.0262  -4.2325   9.3915   0.0000   0.0000  -4.2325   9.3915  ?   ?    19.586   9.0262 0.000000 9.026226 
1 1 1  -16  -25   30 o   29.625   10.897   11.774   9.7248   0.0000   0.0000   11.774   9.7248  ?   ?    29.625   10.897 0.000000 10.89663 
1 1 1  -16  -25   31 o   30.486   11.115   13.188   10.084   0.0000   0.0000   13.188   10.084  ?   ?    30.486   11.115 0.000000 11.11470 
1 1 1  -16  -25   32 o   39.056   17.873   42.777   35.946   0.0000   0.0000   42.777   35.946  ?   ?    39.056   17.873 0.000000 17.87316 
1 1 1  -16  -25   33 o   48.034   20.739   97.863   41.687   0.0000   0.0000   97.863   41.687  ?   ?    48.034   20.739 0.000000 20.73891 
1 1 1  -16  -24    1 o  138.430   6.9676  220.956   22.040   0.0000   0.0000  220.956   22.040  ?   ?   138.430   6.9676 0.000000 6.967561 
1 1 1  -16  -24    2 o   95.088   7.0207  104.581   15.196   0.0000   0.0000  104.581   15.196  ?   ?    95.088   7.0207 0.000000 7.020669 
1 1 1  -16  -24    3 o  286.737   11.895  954.596   78.019   0.0000   0.0000  954.596   78.019  ?   ?   286.737   11.895 0.000000 11.89488 
1 1 1  -16  -24    4 o   59.642   10.811   42.414   14.237   0.0000   0.0000   42.414   14.237  ?   ?    59.642   10.811 0.000000 10.81095 
1 1 1  -16  -24    5 o  374.577   10.567  1625.59   90.646   0.0000   0.0000  1625.59   90.646  ?   ?   374.577   10.567 0.000000 10.56676 
1 1 1  -16  -24    6 o   87.170   7.5733   88.224   14.984   0.0000   0.0000   88.224   14.984  ?   ?    87.170   7.5733 0.000000 7.573338 
1 1 1  -16  -24    7 o   52.095   8.7970   32.197   10.132   0.0000   0.0000   32.197   10.132  ?   ?    52.095   8.7970 0.000000 8.797003 
1 1 1  -16  -24    8 o  487.001   12.539  2768.35  139.869   0.0000   0.0000  2768.35  139.869  ?   ?   487.001   12.539 0.000000 12.53877 
1 1 1  -16  -24    9 o  300.780   9.1002  1048.50   62.676   0.0000   0.0000  1048.50   62.676  ?   ?   300.780   9.1002 0.000000 9.100240 
1 1 1  -16  -24   10 o   93.580   7.3994  101.728   15.745   0.0000   0.0000  101.728   15.745  ?   ?    93.580   7.3994 0.000000 7.399408 
1 1 1  -16  -24   11 o   56.740   15.544   39.439   20.813   0.0000   0.0000   39.439   20.813  ?   ?    56.740   15.544 0.000000 15.54448 
1 1 1  -16  -24   12 o  161.698   11.895  307.926   43.783   0.0000   0.0000  307.926   43.783  ?   ?   161.698   11.895 0.000000 11.89470 
1 1 1  -16  -24   13 o  102.074   7.4280  121.163   17.263   0.0000   0.0000  121.163   17.263  ?   ?   102.074   7.4280 0.000000 7.428037 
1 1 1  -16  -24   14 o  116.175   7.3759  156.840   19.542   0.0000   0.0000  156.840   19.542  ?   ?   116.175   7.3759 0.000000 7.375935 
1 1 1  -16  -24   15 o  166.807   7.7019  323.266   29.372   0.0000   0.0000  323.266   29.372  ?   ?   166.807   7.7019 0.000000 7.701912 
1 1 1  -16  -24   16 o   78.041   11.498   73.157   19.955   0.0000   0.0000   73.157   19.955  ?   ?    78.041   11.498 0.000000 11.49844 
1 1 1  -16  -24   17 o   97.461   9.3164  112.041   20.562   0.0000   0.0000  112.041   20.562  ?   ?    97.461   9.3164 0.000000 9.316353 
1 1 1  -16  -24   18 o   18.208   8.6626 -12.2777   9.8968   0.0000   0.0000 -12.2777   9.8968  ?   ?    18.208   8.6626 0.000000 8.662617 
1 1 1  -16  -24   19 o   94.836   7.9636  105.671   17.153   0.0000   0.0000  105.671   17.153  ?   ?    94.836   7.9636 0.000000 7.963558 
1 1 1  -16  -24   20 o   63.841   9.7696   49.217   13.844   0.0000   0.0000   49.217   13.844  ?   ?    63.841   9.7696 0.000000 9.769645 
1 1 1  -16  -24   21 o   61.767   10.778   46.896   14.706   0.0000   0.0000   46.896   14.706  ?   ?    61.767   10.778 0.000000 10.77776 
1 1 1  -16  -24   23 o  123.104   15.768  200.843   43.477   0.0000   0.0000  200.843   43.477  ?   ?   123.104   15.768 0.000000 15.76771 
1 1 1  -16  -24   24 o   50.468   19.171   34.601   30.597   0.0000   0.0000   34.601   30.597  ?   ?    50.468   19.171 0.000000 19.17060 
1 1 1  -16  -24   25 o   31.990   12.174   10.839   12.353   0.0000   0.0000   10.839   12.353  ?   ?    31.990   12.174 0.000000 12.17399 
1 1 1  -16  -24   26 o   57.285   11.330   43.312   14.352   0.0000   0.0000   43.312   14.352  ?   ?    57.285   11.330 0.000000 11.33030 
1 1 1  -16  -24   27 o   47.515   13.429   32.278   15.272   0.0000   0.0000   32.278   15.272  ?   ?    47.515   13.429 0.000000 13.42875 
1 1 1  -16  -24   28 o   40.182   11.848   22.701   11.656   0.0000   0.0000   22.701   11.656  ?   ?    40.182   11.848 0.000000 11.84780 
1 1 1  -16  -24   29 o   25.507   10.137   6.4122   8.8610   0.0000   0.0000   6.4122   8.8610  ?   ?    25.507   10.137 0.000000 10.13688 
1 1 1  -16  -24   30 o   33.550   11.393   16.015   10.458   0.0000   0.0000   16.015   10.458  ?   ?    33.550   11.393 0.000000 11.39347 
1 1 1  -16  -24   31 o   19.698   8.7091  -0.1558   7.7418   0.0000   0.0000  -0.1558   7.7418  ?   ?    19.698   8.7091 0.000000 8.709057 
1 1 1  -16  -24   32 o   50.209   10.410   36.285   11.589   0.0000   0.0000   36.285   11.589  ?   ?    50.209   10.410 0.000000 10.41031 
1 1 1  -16  -24   33 o   36.900   16.808   32.800   31.312   0.0000   0.0000   32.800   31.312  ?   ?    36.900   16.808 0.000000 16.80796 
1 1 1  -16  -24   34 o   40.331   18.439   59.172   38.136   0.0000   0.0000   59.172   38.136  ?   ?    40.331   18.439 0.000000 18.43867 
1 1 1  -16  -23    1 f  350.387   9.7969  1416.46   78.616   0.0000   0.0000  1416.46   78.616  ?   ?   350.387   9.7969 0.000000 9.796908 
1 1 1  -16  -23    2 o  160.846   7.1311  298.088   26.229   0.0000   0.0000  298.088   26.229  ?   ?   160.846   7.1311 0.000000 7.131078 
1 1 1  -16  -23    3 o  153.824   7.0176  272.691   24.681   0.0000   0.0000  272.691   24.681  ?   ?   153.824   7.0176 0.000000 7.017633 
1 1 1  -16  -23    4 o  209.004   10.068  505.569   48.098   0.0000   0.0000  505.569   48.098  ?   ?   209.004   10.068 0.000000 10.06829 
1 1 1  -16  -23    5 o  152.433   9.1952  269.068   31.983   0.0000   0.0000  269.068   31.983  ?   ?   152.433   9.1952 0.000000 9.195192 
1 1 1  -16  -23    6 f  231.102   7.9804  616.194   42.216   0.0000   0.0000  616.194   42.216  ?   ?   231.102   7.9804 0.000000 7.980363 
1 1 1  -16  -23    7 o  267.171   8.6213  824.539   52.734   0.0000   0.0000  824.539   52.734  ?   ?   267.171   8.6213 0.000000 8.621299 
1 1 1  -16  -23    8 o  139.503   7.0180  224.699   22.372   0.0000   0.0000  224.699   22.372  ?   ?   139.503   7.0180 0.000000 7.017966 
1 1 1  -16  -23    9 o  120.772   7.0400  168.637   19.407   0.0000   0.0000  168.637   19.407  ?   ?   120.772   7.0400 0.000000 7.039988 
1 1 1  -16  -23   10 o   77.927   7.4677   70.695   13.178   0.0000   0.0000   70.695   13.178  ?   ?    77.927   7.4677 0.000000 7.467694 
1 1 1  -16  -23   11 o   64.720   8.0665   49.143   11.709   0.0000   0.0000   49.143   11.709  ?   ?    64.720   8.0665 0.000000 8.066511 
1 1 1  -16  -23   12 o  190.402   12.013  425.633   52.166   0.0000   0.0000  425.633   52.166  ?   ?   190.402   12.013 0.000000 12.01261 
1 1 1  -16  -23   13 o  193.673   12.120  441.258   53.543   0.0000   0.0000  441.258   53.543  ?   ?   193.673   12.120 0.000000 12.12034 
1 1 1  -16  -23   14 o  206.499   7.6544  494.187   36.172   0.0000   0.0000  494.187   36.172  ?   ?   206.499   7.6544 0.000000 7.654375 
1 1 1  -16  -23   15 o   63.224   10.839   48.007   15.145   0.0000   0.0000   48.007   15.145  ?   ?    63.224   10.839 0.000000 10.83894 
1 1 1  -16  -23   16 o   85.022   8.6692   84.880   16.661   0.0000   0.0000   84.880   16.661  ?   ?    85.022   8.6692 0.000000 8.669188 
1 1 1  -16  -23   17 o  120.104   9.5429  169.507   26.059   0.0000   0.0000  169.507   26.059  ?   ?   120.104   9.5429 0.000000 9.542868 
1 1 1  -16  -23   18 o   85.464   10.430   87.020   20.011   0.0000   0.0000   87.020   20.011  ?   ?    85.464   10.430 0.000000 10.42952 
1 1 1  -16  -23   19 o   47.027   11.677   27.238   12.531   0.0000   0.0000   27.238   12.531  ?   ?    47.027   11.677 0.000000 11.67706 
1 1 1  -16  -23   20 f  176.983   7.7160  366.026   31.230   0.0000   0.0000  366.026   31.230  ?   ?   176.983   7.7160 0.000000 7.715991 
1 1 1  -16  -23   21 o  104.183   16.962  139.196   39.119   0.0000   0.0000  139.196   39.119  ?   ?   104.183   16.962 0.000000 16.96214 
1 1 1  -16  -23   22 o  122.294   8.0297  176.714   22.387   0.0000   0.0000  176.714   22.387  ?   ?   122.294   8.0297 0.000000 8.029706 
1 1 1  -16  -23   23 o   59.523   10.951   44.186   14.392   0.0000   0.0000   44.186   14.392  ?   ?    59.523   10.951 0.000000 10.95080 
1 1 1  -16  -23   24 o  116.496   16.345  182.888   42.451   0.0000   0.0000  182.888   42.451  ?   ?   116.496   16.345 0.000000 16.34477 
1 1 1  -16  -23   25 o   45.399   18.237   23.954   28.992   0.0000   0.0000   23.954   28.992  ?   ?    45.399   18.237 0.000000 18.23680 
1 1 1  -16  -23   26 o  109.004   8.2297  144.841   20.413   0.0000   0.0000  144.841   20.413  ?   ?   109.004   8.2297 0.000000 8.229679 
1 1 1  -16  -23   27 o   24.290   9.6309   4.9190   7.9809   0.0000   0.0000   4.9190   7.9809  ?   ?    24.290   9.6309 0.000000 9.630920 
1 1 1  -16  -23   28 o   69.115   10.844   63.182   16.616   0.0000   0.0000   63.182   16.616  ?   ?    69.115   10.844 0.000000 10.84368 
1 1 1  -16  -23   29 o   21.287   9.6088  -2.5013   9.9569   0.0000   0.0000  -2.5013   9.9569  ?   ?    21.287   9.6088 0.000000 9.608801 
1 1 1  -16  -23   30 o   35.962   10.994   18.212   9.9026   0.0000   0.0000   18.212   9.9026  ?   ?    35.962   10.994 0.000000 10.99369 
1 1 1  -16  -23   31 o   47.678   10.849   32.206   11.589   0.0000   0.0000   32.206   11.589  ?   ?    47.678   10.849 0.000000 10.84855 
1 1 1  -16  -23   32 o   47.376   10.628   32.137   11.258   0.0000   0.0000   32.137   11.258  ?   ?    47.376   10.628 0.000000 10.62770 
1 1 1  -16  -23   33 o   43.852   10.935   28.868   10.955   0.0000   0.0000   28.868   10.955  ?   ?    43.852   10.935 0.000000 10.93535 
1 1 1  -16  -23   34 o   29.089   14.095  -2.2391   29.076   0.0000   0.0000  -2.2391   29.076  ?   ?    29.089   14.095 0.000000 14.09486 
1 1 1  -16  -23   35 o   39.366   17.747   47.825   33.838   0.0000   0.0000   47.825   33.838  ?   ?    39.366   17.747 0.000000 17.74689 
1 1 1  -16  -22    1 o   65.295   7.8647   49.725   11.536   0.0000   0.0000   49.725   11.536  ?   ?    65.295   7.8647 0.000000 7.864716 
1 1 1  -16  -22    2 o  228.107   7.8882  599.151   41.187   0.0000   0.0000  599.151   41.187  ?   ?   228.107   7.8882 0.000000 7.888171 
1 1 1  -16  -22    3 o  101.707   7.0259  119.476   16.281   0.0000   0.0000  119.476   16.281  ?   ?   101.707   7.0259 0.000000 7.025886 
1 1 1  -16  -22    4 o  190.011   7.4940  415.946   32.579   0.0000   0.0000  415.946   32.579  ?   ?   190.011   7.4940 0.000000 7.493963 
1 1 1  -16  -22    5 o  255.348   11.112  755.092   64.893   0.0000   0.0000  755.092   64.893  ?   ?   255.348   11.112 0.000000 11.11239 
1 1 1  -16  -22    6 o  123.096   8.9417  175.621   25.061   0.0000   0.0000  175.621   25.061  ?   ?   123.096   8.9417 0.000000 8.941744 
1 1 1  -16  -22    7 o  187.773   7.5036  406.616   32.235   0.0000   0.0000  406.616   32.235  ?   ?   187.773   7.5036 0.000000 7.503645 
1 1 1  -16  -22    8 o  300.165   9.1326  1041.15   62.769   0.0000   0.0000  1041.15   62.769  ?   ?   300.165   9.1326 0.000000 9.132617 
1 1 1  -16  -22    9 o  172.958   7.4973  345.338   29.656   0.0000   0.0000  345.338   29.656  ?   ?   172.958   7.4973 0.000000 7.497287 
1 1 1  -16  -22   10 o  202.032   7.6820  471.385   35.514   0.0000   0.0000  471.385   35.514  ?   ?   202.032   7.6820 0.000000 7.681990 
1 1 1  -16  -22   11 o   51.173   9.7298   31.323   10.997   0.0000   0.0000   31.323   10.997  ?   ?    51.173   9.7298 0.000000 9.729833 
1 1 1  -16  -22   12 o  146.430   7.2735  248.009   24.339   0.0000   0.0000  248.009   24.339  ?   ?   146.430   7.2735 0.000000 7.273453 
1 1 1  -16  -22   13 o  190.067   12.066  424.047   52.302   0.0000   0.0000  424.047   52.302  ?   ?   190.067   12.066 0.000000 12.06585 
1 1 1  -16  -22   14 o  108.334   11.748  138.825   28.709   0.0000   0.0000  138.825   28.709  ?   ?   108.334   11.748 0.000000 11.74759 
1 1 1  -16  -22   15 o  198.867   7.6165  458.266   34.659   0.0000   0.0000  458.266   34.659  ?   ?   198.867   7.6165 0.000000 7.616529 
1 1 1  -16  -22   16 o  171.789   9.4180  344.506   36.948   0.0000   0.0000  344.506   36.948  ?   ?   171.789   9.4180 0.000000 9.417993 
1 1 1  -16  -22   17 o  176.743   7.7240  362.807   31.220   0.0000   0.0000  362.807   31.220  ?   ?   176.743   7.7240 0.000000 7.723990 
1 1 1  -16  -22   18 o  127.322   9.9785  190.795   28.893   0.0000   0.0000  190.795   28.893  ?   ?   127.322   9.9785 0.000000 9.978479 
1 1 1  -16  -22   19 o   97.425   9.9373  112.394   21.884   0.0000   0.0000  112.394   21.884  ?   ?    97.425   9.9373 0.000000 9.937312 
1 1 1  -16  -22   20 f   38.504   15.363   10.637   20.433   0.0000   0.0000   10.637   20.433  ?   ?    38.504   15.363 0.000000 15.36312 
1 1 1  -16  -22   21 o   21.124   9.8728 -10.8794   11.854   0.0000   0.0000 -10.8794   11.854  ?   ?    21.124   9.8728 0.000000 9.872759 
1 1 1  -16  -22   22 o  130.191   7.8880  199.320   23.432   0.0000   0.0000  199.320   23.432  ?   ?   130.191   7.8880 0.000000 7.888019 
1 1 1  -16  -22   23 o   85.100   8.3606   86.292   16.100   0.0000   0.0000   86.292   16.100  ?   ?    85.100   8.3606 0.000000 8.360565 
1 1 1  -16  -22   24 o  101.410   8.0159  122.629   18.484   0.0000   0.0000  122.629   18.484  ?   ?   101.410   8.0159 0.000000 8.015888 
1 1 1  -16  -22   25 o   54.598   19.467   42.363   30.727   0.0000   0.0000   42.363   30.727  ?   ?    54.598   19.467 0.000000 19.46713 
1 1 1  -16  -22   26 o  122.683   16.039  208.018   44.028   0.0000   0.0000  208.018   44.028  ?   ?   122.683   16.039 0.000000 16.03855 
1 1 1  -16  -22   27 o   57.310   10.661   42.463   13.491   0.0000   0.0000   42.463   13.491  ?   ?    57.310   10.661 0.000000 10.66101 
1 1 1  -16  -22   28 o   72.166   8.6350   65.054   14.002   0.0000   0.0000   65.054   14.002  ?   ?    72.166   8.6350 0.000000 8.634975 
1 1 1  -16  -22   29 o   45.763   12.480   29.680   13.450   0.0000   0.0000   29.680   13.450  ?   ?    45.763   12.480 0.000000 12.47954 
1 1 1  -16  -22   30 o   39.497   11.784   22.212   11.476   0.0000   0.0000   22.212   11.476  ?   ?    39.497   11.784 0.000000 11.78386 
1 1 1  -16  -22   31 o   27.493   10.384   9.0045   8.9460   0.0000   0.0000   9.0045   8.9460  ?   ?    27.493   10.384 0.000000 10.38368 
1 1 1  -16  -22   32 o   47.357   10.698   31.706   11.339   0.0000   0.0000   31.706   11.339  ?   ?    47.357   10.698 0.000000 10.69762 
1 1 1  -16  -22   33 o   36.764   11.236   20.325   10.345   0.0000   0.0000   20.325   10.345  ?   ?    36.764   11.236 0.000000 11.23634 
1 1 1  -16  -22   34 o   9.8994   5.0158 -18.9722   5.7409   0.0000   0.0000 -18.9722   5.7409  ?   ?    9.8994   5.0158 0.000000 5.015811 
1 1 1  -16  -22   35 o   37.633   17.220   37.062   33.356   0.0000   0.0000   37.062   33.356  ?   ?    37.633   17.220 0.000000 17.22004 
1 1 1  -16  -21    1 o  144.751   11.165  242.852   36.762   0.0000   0.0000  242.852   36.762  ?   ?   144.751   11.165 0.000000 11.16455 
1 1 1  -16  -21    2 o   76.581   7.2704   67.988   12.611   0.0000   0.0000   67.988   12.611  ?   ?    76.581   7.2704 0.000000 7.270376 
1 1 1  -16  -21    3 o  133.190   6.9988  204.391   21.295   0.0000   0.0000  204.391   21.295  ?   ?   133.190   6.9988 0.000000 6.998827 
1 1 1  -16  -21    4 o  107.893   7.0271  134.352   17.286   0.0000   0.0000  134.352   17.286  ?   ?   107.893   7.0271 0.000000 7.027106 
1 1 1  -16  -21    5 o  145.480   7.0293  243.865   23.374   0.0000   0.0000  243.865   23.374  ?   ?   145.480   7.0293 0.000000 7.029263 
1 1 1  -16  -21    6 o  138.384   8.9843  221.565   28.347   0.0000   0.0000  221.565   28.347  ?   ?   138.384   8.9843 0.000000 8.984264 
1 1 1  -16  -21    7 o   18.681   7.8882   0.2937   5.7956   0.0000   0.0000   0.2937   5.7956  ?   ?    18.681   7.8882 0.000000 7.888184 
1 1 1  -16  -21    8 o  194.450   7.6486  436.029   34.029   0.0000   0.0000  436.029   34.029  ?   ?   194.450   7.6486 0.000000 7.648619 
1 1 1  -16  -21    9 o  357.219   10.067  1476.24   82.359   0.0000   0.0000  1476.24   82.359  ?   ?   357.219   10.067 0.000000 10.06729 
1 1 1  -16  -21   10 o  169.823   7.2370  332.749   28.110   0.0000   0.0000  332.749   28.110  ?   ?   169.823   7.2370 0.000000 7.236956 
1 1 1  -16  -21   11 o  146.098   7.1031  246.481   23.718   0.0000   0.0000  246.481   23.718  ?   ?   146.098   7.1031 0.000000 7.103065 
1 1 1  -16  -21   12 o  164.057   7.2347  310.926   27.142   0.0000   0.0000  310.926   27.142  ?   ?   164.057   7.2347 0.000000 7.234716 
1 1 1  -16  -21   13 o  265.986   8.4733  818.999   51.601   0.0000   0.0000  818.999   51.601  ?   ?   265.986   8.4733 0.000000 8.473278 
1 1 1  -16  -21   14 o  107.909   12.470  137.998   30.280   0.0000   0.0000  137.998   30.280  ?   ?   107.909   12.470 0.000000 12.46952 
1 1 1  -16  -21   15 o  123.753   12.197  181.050   34.153   0.0000   0.0000  181.050   34.153  ?   ?   123.753   12.197 0.000000 12.19707 
1 1 1  -16  -21   16 o  103.947   7.3179  125.523   17.326   0.0000   0.0000  125.523   17.326  ?   ?   103.947   7.3179 0.000000 7.317863 
1 1 1  -16  -21   17 o   53.184   9.7685   33.948   11.471   0.0000   0.0000   33.948   11.471  ?   ?    53.184   9.7685 0.000000 9.768479 
1 1 1  -16  -21   18 o  118.029   7.7710  162.190   20.909   0.0000   0.0000  162.190   20.909  ?   ?   118.029   7.7710 0.000000 7.771003 
1 1 1  -16  -21   20 o  102.231   9.8075  123.556   22.703   0.0000   0.0000  123.556   22.703  ?   ?   102.231   9.8075 0.000000 9.807548 
1 1 1  -16  -21   21 o   77.307   8.7562   70.748   15.245   0.0000   0.0000   70.748   15.245  ?   ?    77.307   8.7562 0.000000 8.756170 
1 1 1  -16  -21   22 o  141.746   7.8788  235.511   25.501   0.0000   0.0000  235.511   25.501  ?   ?   141.746   7.8788 0.000000 7.878831 
1 1 1  -16  -21   23 o  139.745   7.8846  229.845   25.156   0.0000   0.0000  229.845   25.156  ?   ?   139.745   7.8846 0.000000 7.884594 
1 1 1  -16  -21   24 o   95.388   8.5000  108.585   18.393   0.0000   0.0000  108.585   18.393  ?   ?    95.388   8.5000 0.000000 8.500047 
1 1 1  -16  -21   25 o   69.320   9.9223   59.152   15.318   0.0000   0.0000   59.152   15.318  ?   ?    69.320   9.9223 0.000000 9.922296 
1 1 1  -16  -21   26 o   57.445   19.358   48.750   30.188   0.0000   0.0000   48.750   30.188  ?   ?    57.445   19.358 0.000000 19.35820 
1 1 1  -16  -21   27 o   82.391   8.6694   83.284   16.129   0.0000   0.0000   83.284   16.129  ?   ?    82.391   8.6694 0.000000 8.669411 
1 1 1  -16  -21   28 o  151.549   15.322  323.236   52.500   0.0000   0.0000  323.236   52.500  ?   ?   151.549   15.322 0.000000 15.32158 
1 1 1  -16  -21   29 o   39.860   10.491   21.176   9.7154   0.0000   0.0000   21.176   9.7154  ?   ?    39.860   10.491 0.000000 10.49130 
1 1 1  -16  -21   30 o   68.673   9.9354   61.752   15.187   0.0000   0.0000   61.752   15.187  ?   ?    68.673   9.9354 0.000000 9.935423 
1 1 1  -16  -21   31 o   75.000   9.3855   73.609   15.784   0.0000   0.0000   73.609   15.784  ?   ?    75.000   9.3855 0.000000 9.385520 
1 1 1  -16  -21   32 o   21.734   9.4917   0.8295   8.9405   0.0000   0.0000   0.8295   8.9405  ?   ?    21.734   9.4917 0.000000 9.491661 
1 1 1  -16  -21   33 o   25.820   10.188   7.3561   8.8923   0.0000   0.0000   7.3561   8.8923  ?   ?    25.820   10.188 0.000000 10.18843 
1 1 1  -16  -21   34 o   39.356   11.334   23.625   10.779   0.0000   0.0000   23.625   10.779  ?   ?    39.356   11.334 0.000000 11.33397 
1 1 1  -16  -21   35 o   19.668   8.4167   1.9586   6.7515   0.0000   0.0000   1.9586   6.7515  ?   ?    19.668   8.4167 0.000000 8.416652 
1 1 1  -16  -20    1 o  135.436   11.165  212.592   34.358   0.0000   0.0000  212.592   34.358  ?   ?   135.436   11.165 0.000000 11.16514 
1 1 1  -16  -20    2 o  453.988   17.132  2392.48  177.980   0.0000   0.0000  2392.48  177.980  ?   ?   453.988   17.132 0.000000 17.13201 
1 1 1  -16  -20    3 o  451.574   17.129  2369.72  177.001   0.0000   0.0000  2369.72  177.001  ?   ?   451.574   17.129 0.000000 17.12916 
1 1 1  -16  -20    4 o  243.191   8.0098  680.650   44.594   0.0000   0.0000  680.650   44.594  ?   ?   243.191   8.0098 0.000000 8.009796 
1 1 1  -16  -20    5 o  303.877   8.9525  1063.71   62.297   0.0000   0.0000  1063.71   62.297  ?   ?   303.877   8.9525 0.000000 8.952513 
1 1 1  -16  -20    6 o  233.292   7.9887  626.813   42.661   0.0000   0.0000  626.813   42.661  ?   ?   233.292   7.9887 0.000000 7.988685 
1 1 1  -16  -20    7 o  119.279   8.8346  164.756   23.986   0.0000   0.0000  164.756   23.986  ?   ?   119.279   8.8346 0.000000 8.834565 
1 1 1  -16  -20    8 o  255.243   11.110  754.472   64.855   0.0000   0.0000  754.472   64.855  ?   ?   255.243   11.110 0.000000 11.11039 
1 1 1  -16  -20    9 o  151.453   7.0966  264.493   24.571   0.0000   0.0000  264.493   24.571  ?   ?   151.453   7.0966 0.000000 7.096626 
1 1 1  -16  -20   10 o  171.256   7.4544  338.337   29.196   0.0000   0.0000  338.337   29.196  ?   ?   171.256   7.4544 0.000000 7.454405 
1 1 1  -16  -20   11 o  205.943   7.5475  489.278   35.573   0.0000   0.0000  489.278   35.573  ?   ?   205.943   7.5475 0.000000 7.547546 
1 1 1  -16  -20   12 o  269.601   8.4460  839.913   52.135   0.0000   0.0000  839.913   52.135  ?   ?   269.601   8.4460 0.000000 8.445955 
1 1 1  -16  -20   13 o  135.172   7.0307  211.155   21.712   0.0000   0.0000  211.155   21.712  ?   ?   135.172   7.0307 0.000000 7.030745 
1 1 1  -16  -20   14 o  208.050   7.7719  500.559   37.002   0.0000   0.0000  500.559   37.002  ?   ?   208.050   7.7719 0.000000 7.771860 
1 1 1  -16  -20   15 o  253.146   13.005  753.368   75.220   0.0000   0.0000  753.368   75.220  ?   ?   253.146   13.005 0.000000 13.00535 
1 1 1  -16  -20   17 f  179.288   7.3399  372.240   30.104   0.0000   0.0000  372.240   30.104  ?   ?   179.288   7.3399 0.000000 7.339860 
1 1 1  -16  -20   18 o  288.663   8.9468  969.338   59.133   0.0000   0.0000  969.338   59.133  ?   ?   288.663   8.9468 0.000000 8.946763 
1 1 1  -16  -20   19 o   97.955   9.7580  113.046   21.621   0.0000   0.0000  113.046   21.621  ?   ?    97.955   9.7580 0.000000 9.757980 
1 1 1  -16  -20   20 o  185.809   9.9229  405.302   42.114   0.0000   0.0000  405.302   42.114  ?   ?   185.809   9.9229 0.000000 9.922928 
1 1 1  -16  -20   21 o  106.321   9.6157  133.446   23.184   0.0000   0.0000  133.446   23.184  ?   ?   106.321   9.6157 0.000000 9.615677 
1 1 1  -16  -20   22 o   42.516   11.913   22.192   12.073   0.0000   0.0000   22.192   12.073  ?   ?    42.516   11.913 0.000000 11.91303 
1 1 1  -16  -20   23 o   82.118   8.9407   80.230   16.560   0.0000   0.0000   80.230   16.560  ?   ?    82.118   8.9407 0.000000 8.940742 
1 1 1  -16  -20   24 f  106.905   8.1812  135.338   19.898   0.0000   0.0000  135.338   19.898  ?   ?   106.905   8.1812 0.000000 8.181154 
1 1 1  -16  -20   25 o  154.861   8.1899  285.010   28.972   0.0000   0.0000  285.010   28.972  ?   ?   154.861   8.1899 0.000000 8.189945 
1 1 1  -16  -20   26 o  106.076   8.5843  135.544   20.697   0.0000   0.0000  135.544   20.697  ?   ?   106.076   8.5843 0.000000 8.584309 
1 1 1  -16  -20   27 o   39.510   16.855   10.691   26.923   0.0000   0.0000   10.691   26.923  ?   ?    39.510   16.855 0.000000 16.85491 
1 1 1  -16  -20   28 o   22.693   9.9314  -0.5793   9.8333   0.0000   0.0000  -0.5793   9.8333  ?   ?    22.693   9.9314 0.000000 9.931377 
1 1 1  -16  -20   29 o   81.187   8.7128   82.031   15.962   0.0000   0.0000   82.031   15.962  ?   ?    81.187   8.7128 0.000000 8.712760 
1 1 1  -16  -20   30 o   57.895   10.274   44.055   13.137   0.0000   0.0000   44.055   13.137  ?   ?    57.895   10.274 0.000000 10.27428 
1 1 1  -16  -20   31 o   33.193   11.867   14.593   11.425   0.0000   0.0000   14.593   11.425  ?   ?    33.193   11.867 0.000000 11.86667 
1 1 1  -16  -20   32 f   25.160   10.346   5.2015   9.5917   0.0000   0.0000   5.2015   9.5917  ?   ?    25.160   10.346 0.000000 10.34613 
1 1 1  -16  -20   33 o   25.503   10.052   6.8719   8.6466   0.0000   0.0000   6.8719   8.6466  ?   ?    25.503   10.052 0.000000 10.05180 
1 1 1  -16  -20   34 o   56.378   9.7353   43.888   12.127   0.0000   0.0000   43.888   12.127  ?   ?    56.378   9.7353 0.000000 9.735256 
1 1 1  -16  -20   35 o   28.126   10.094   10.933   8.2746   0.0000   0.0000   10.933   8.2746  ?   ?    28.126   10.094 0.000000 10.09373 
1 1 1  -16  -20   36 f   33.258   11.175   16.948   10.061   0.0000   0.0000   16.948   10.061  ?   ?    33.258   11.175 0.000000 11.17546 
1 1 1  -16  -19    1 o  355.821   9.7991  1456.38   79.855   0.0000   0.0000  1456.38   79.855  ?   ?   355.821   9.7991 0.000000 9.799100 
1 1 1  -16  -19    2 o  490.981   18.114  2796.04  203.531   0.0000   0.0000  2796.04  203.531  ?   ?   490.981   18.114 0.000000 18.11389 
1 1 1  -16  -19    3 o  776.488   26.746  7095.24  475.376   0.0000   0.0000  7095.24  475.376  ?   ?   776.488   26.746 0.000000 26.74560 
1 1 1  -16  -19    4 o  349.405   9.7328  1405.69   77.883   0.0000   0.0000  1405.69   77.883  ?   ?   349.405   9.7328 0.000000 9.732844 
1 1 1  -16  -19    5 o  298.300   8.8416  1024.35   60.395   0.0000   0.0000  1024.35   60.395  ?   ?   298.300   8.8416 0.000000 8.841566 
1 1 1  -16  -19    6 o  139.009   7.1045  222.617   22.565   0.0000   0.0000  222.617   22.565  ?   ?   139.009   7.1045 0.000000 7.104494 
1 1 1  -16  -19    7 o  234.568   8.0781  633.669   43.374   0.0000   0.0000  633.669   43.374  ?   ?   234.568   8.0781 0.000000 8.078070 
1 1 1  -16  -19    8 o  317.919   12.655  1171.56   92.046   0.0000   0.0000  1171.56   92.046  ?   ?   317.919   12.655 0.000000 12.65492 
1 1 1  -16  -19    9 o  191.428   9.7382  423.781   42.594   0.0000   0.0000  423.781   42.594  ?   ?   191.428   9.7382 0.000000 9.738151 
1 1 1  -16  -19   10 o   86.239   7.2457   86.175   14.192   0.0000   0.0000   86.175   14.192  ?   ?    86.239   7.2457 0.000000 7.245737 
1 1 1  -16  -19   11 o  180.388   7.5231  375.336   31.042   0.0000   0.0000  375.336   31.042  ?   ?   180.388   7.5231 0.000000 7.523140 
1 1 1  -16  -19   12 o  137.771   7.1390  219.133   22.471   0.0000   0.0000  219.133   22.471  ?   ?   137.771   7.1390 0.000000 7.139040 
1 1 1  -16  -19   13 o   93.275   7.2310  100.841   15.341   0.0000   0.0000  100.841   15.341  ?   ?    93.275   7.2310 0.000000 7.231012 
1 1 1  -16  -19   14 f  116.358   11.990  159.278   31.526   0.0000   0.0000  159.278   31.526  ?   ?   116.358   11.990 0.000000 11.99007 
1 1 1  -16  -19   15 o   71.026   8.1177   59.040   12.981   0.0000   0.0000   59.040   12.981  ?   ?    71.026   8.1177 0.000000 8.117741 
1 1 1  -16  -19   16 o  211.343   12.358  524.362   59.613   0.0000   0.0000  524.362   59.613  ?   ?   211.343   12.358 0.000000 12.35822 
1 1 1  -16  -19   17 o   77.869   14.387   73.723   24.736   0.0000   0.0000   73.723   24.736  ?   ?    77.869   14.387 0.000000 14.38654 
1 1 1  -16  -19   19 o  158.971   7.2722  292.974   26.432   0.0000   0.0000  292.974   26.432  ?   ?   158.971   7.2722 0.000000 7.272151 
1 1 1  -16  -19   20 o  183.911   7.9056  393.177   33.253   0.0000   0.0000  393.177   33.253  ?   ?   183.911   7.9056 0.000000 7.905627 
1 1 1  -16  -19   21 o   64.339   12.729   50.701   18.110   0.0000   0.0000   50.701   18.110  ?   ?    64.339   12.729 0.000000 12.72949 
1 1 1  -16  -19   22 o  278.379   11.900  921.684   75.766   0.0000   0.0000  921.684   75.766  ?   ?   278.379   11.900 0.000000 11.89981 
1 1 1  -16  -19   23 o   91.069   7.7389   97.428   16.004   0.0000   0.0000   97.428   16.004  ?   ?    91.069   7.7389 0.000000 7.738870 
1 1 1  -16  -19   24 o  103.336   8.7892  126.679   20.623   0.0000   0.0000  126.679   20.623  ?   ?   103.336   8.7892 0.000000 8.789165 
1 1 1  -16  -19   25 o  161.740   8.1199  309.494   30.011   0.0000   0.0000  309.494   30.011  ?   ?   161.740   8.1199 0.000000 8.119903 
1 1 1  -16  -19   26 o  135.581   8.0931  219.022   25.040   0.0000   0.0000  219.022   25.040  ?   ?   135.581   8.0931 0.000000 8.093067 
1 1 1  -16  -19   27 o  104.651   8.3222  131.985   19.801   0.0000   0.0000  131.985   19.801  ?   ?   104.651   8.3222 0.000000 8.322211 
1 1 1  -16  -19   28 o   78.450   19.107   93.201   34.039   0.0000   0.0000   93.201   34.039  ?   ?    78.450   19.107 0.000000 19.10719 
1 1 1  -16  -19   29 o  104.861   7.8234  133.728   18.671   0.0000   0.0000  133.728   18.671  ?   ?   104.861   7.8234 0.000000 7.823392 
1 1 1  -16  -19   30 o   81.462   8.3224   82.437   15.324   0.0000   0.0000   82.437   15.324  ?   ?    81.462   8.3224 0.000000 8.322428 
1 1 1  -16  -19   31 o   50.880   11.198   35.316   12.707   0.0000   0.0000   35.316   12.707  ?   ?    50.880   11.198 0.000000 11.19843 
1 1 1  -16  -19   32 o   31.767   11.642   13.013   11.085   0.0000   0.0000   13.013   11.085  ?   ?    31.767   11.642 0.000000 11.64197 
1 1 1  -16  -19   33 o   29.336   10.965   10.704   9.9192   0.0000   0.0000   10.704   9.9192  ?   ?    29.336   10.965 0.000000 10.96473 
1 1 1  -16  -19   34 o   33.053   11.008   15.622   9.7655   0.0000   0.0000   15.622   9.7655  ?   ?    33.053   11.008 0.000000 11.00834 
1 1 1  -16  -19   35 o   17.426   7.9880  -2.8980   7.2199   0.0000   0.0000  -2.8980   7.2199  ?   ?    17.426   7.9880 0.000000 7.988001 
1 1 1  -16  -19   36 o   9.5281   4.8167 -16.2475   5.1091   0.0000   0.0000 -16.2475   5.1091  ?   ?    9.5281   4.8167 0.000000 4.816688 
1 1 1  -16  -18    1 o  672.759   16.247  5220.77  250.574  5233.82  352.246  5207.40  356.525  671.129   22.929  669.295   23.272 1.834534 32.66973 
1 1 1  -16  -18    2 o  534.762   13.513  3295.95  165.525   0.0000   0.0000  3295.95  165.525  ?   ?   534.762   13.513 0.000000 13.51297 
1 1 1  -16  -18    3 o  176.027   11.270  357.957   45.239   0.0000   0.0000  357.957   45.239  ?   ?   176.027   11.270 0.000000 11.27004 
1 1 1  -16  -18    4 o  197.894   11.511  452.387   51.995   0.0000   0.0000  452.387   51.995  ?   ?   197.894   11.511 0.000000 11.51091 
1 1 1  -16  -18    5 o  106.262   6.9836  130.223   16.918   0.0000   0.0000  130.223   16.918  ?   ?   106.262   6.9836 0.000000 6.983581 
1 1 1  -16  -18    6 o  377.547   10.389  1642.59   89.828   0.0000   0.0000  1642.59   89.828  ?   ?   377.547   10.389 0.000000 10.38859 
1 1 1  -16  -18    7 o  220.934   7.8494  561.845   39.692   0.0000   0.0000  561.845   39.692  ?   ?   220.934   7.8494 0.000000 7.849415 
1 1 1  -16  -18    8 o  349.522   9.6999  1408.43   77.646   0.0000   0.0000  1408.43   77.646  ?   ?   349.522   9.6999 0.000000 9.699870 
1 1 1  -16  -18    9 o   48.794   9.6362   28.392   10.396   0.0000   0.0000   28.392   10.396  ?   ?    48.794   9.6362 0.000000 9.636214 
1 1 1  -16  -18   10 o  131.673   8.8051  200.639   26.426   0.0000   0.0000  200.639   26.426  ?   ?   131.673   8.8051 0.000000 8.805085 
1 1 1  -16  -18   11 o  200.211   7.4522  461.970   34.144   0.0000   0.0000  461.970   34.144  ?   ?   200.211   7.4522 0.000000 7.452225 
1 1 1  -16  -18   12 o  229.470   7.8668  607.299   41.322   0.0000   0.0000  607.299   41.322  ?   ?   229.470   7.8668 0.000000 7.866781 
1 1 1  -16  -18   13 o  114.318   7.0258  151.025   18.323   0.0000   0.0000  151.025   18.323  ?   ?   114.318   7.0258 0.000000 7.025805 
1 1 1  -16  -18   14 o  201.135   7.6505  467.150   35.211   0.0000   0.0000  467.150   35.211  ?   ?   201.135   7.6505 0.000000 7.650458 
1 1 1  -16  -18   15 o  272.504   8.5641  859.112   53.434   0.0000   0.0000  859.112   53.434  ?   ?   272.504   8.5641 0.000000 8.564113 
1 1 1  -16  -18   16 o  118.401   7.1376  162.296   19.284   0.0000   0.0000  162.296   19.284  ?   ?   118.401   7.1376 0.000000 7.137609 
1 1 1  -16  -18   18 o  132.549   12.167  207.448   36.559   0.0000   0.0000  207.448   36.559  ?   ?   132.549   12.167 0.000000 12.16696 
1 1 1  -16  -18   19 o  115.657   7.1645  155.184   18.903   0.0000   0.0000  155.184   18.903  ?   ?   115.657   7.1645 0.000000 7.164546 
1 1 1  -16  -18   20 o  109.707   9.1157  140.950   22.719   0.0000   0.0000  140.950   22.719  ?   ?   109.707   9.1157 0.000000 9.115684 
1 1 1  -16  -18   21 o  168.951   7.7127  331.828   29.793   0.0000   0.0000  331.828   29.793  ?   ?   168.951   7.7127 0.000000 7.712655 
1 1 1  -16  -18   22 o  105.482   9.8875  131.428   23.630   0.0000   0.0000  131.428   23.630  ?   ?   105.482   9.8875 0.000000 9.887486 
1 1 1  -16  -18   23 o  118.656   10.311  167.175   27.770   0.0000   0.0000  167.175   27.770  ?   ?   118.656   10.311 0.000000 10.31142 
1 1 1  -16  -18   24 o   97.322   8.6925  112.060   19.190   0.0000   0.0000  112.060   19.190  ?   ?    97.322   8.6925 0.000000 8.692548 
1 1 1  -16  -18   25 o   85.689   9.4504   88.116   18.256   0.0000   0.0000   88.116   18.256  ?   ?    85.689   9.4504 0.000000 9.450423 
1 1 1  -16  -18   26 o  108.477   8.6754  140.741   21.394   0.0000   0.0000  140.741   21.394  ?   ?   108.477   8.6754 0.000000 8.675361 
1 1 1  -16  -18   27 o  110.344   8.0227  145.592   20.155   0.0000   0.0000  145.592   20.155  ?   ?   110.344   8.0227 0.000000 8.022678 
1 1 1  -16  -18   28 o   59.017   10.098   43.763   13.171   0.0000   0.0000   43.763   13.171  ?   ?    59.017   10.098 0.000000 10.09781 
1 1 1  -16  -18   29 o   32.892   15.319 -12.0201   28.138   0.0000   0.0000 -12.0201   28.138  ?   ?    32.892   15.319 0.000000 15.31865 
1 1 1  -16  -18   30 f   91.076   8.2883  102.231   17.115   0.0000   0.0000  102.231   17.115  ?   ?    91.076   8.2883 0.000000 8.288252 
1 1 1  -16  -18   31 o   76.628   8.7651   73.998   15.121   0.0000   0.0000   73.998   15.121  ?   ?    76.628   8.7651 0.000000 8.765089 
1 1 1  -16  -18   32 o   36.478   11.131   18.273   10.157   0.0000   0.0000   18.273   10.157  ?   ?    36.478   11.131 0.000000 11.13052 
1 1 1  -16  -18   33 o   17.289   7.9425  -3.8065   7.1915   0.0000   0.0000  -3.8065   7.1915  ?   ?    17.289   7.9425 0.000000 7.942496 
1 1 1  -16  -18   34 o   40.157   10.552   22.706   9.8385   0.0000   0.0000   22.706   9.8385  ?   ?    40.157   10.552 0.000000 10.55184 
1 1 1  -16  -18   35 o   44.392   10.545   28.229   10.571   0.0000   0.0000   28.229   10.571  ?   ?    44.392   10.545 0.000000 10.54471 
1 1 1  -16  -18   36 o   23.612   9.3041   6.0156   7.4063   0.0000   0.0000   6.0156   7.4063  ?   ?    23.612   9.3041 0.000000 9.304093 
1 1 1  -16  -17    1 o  474.634   12.184  2591.56  132.464  2512.92  185.352  2673.65  189.377  466.499   17.362  481.240   17.194 -14.74072 24.43493 
1 1 1  -16  -17    2 o  117.824   7.4144  159.946   19.925  143.606   26.697  180.492   29.937  111.294   10.592  124.889   10.555 -13.59592 14.95294 
1 1 1  -16  -17    3 o  238.988   11.900  658.602   64.992   0.0000   0.0000  658.602   64.992  ?   ?   238.988   11.900 0.000000 11.90025 
1 1 1  -16  -17    4 o  416.519   16.067  2006.10  153.131   0.0000   0.0000  2006.10  153.131  ?   ?   416.519   16.067 0.000000 16.06735 
1 1 1  -16  -17    5 o  409.286   15.916  1938.75  149.049   0.0000   0.0000  1938.75  149.049  ?   ?   409.286   15.916 0.000000 15.91593 
1 1 1  -16  -17    6 o   96.141   7.2265  106.746   15.810   0.0000   0.0000  106.746   15.810  ?   ?    96.141   7.2265 0.000000 7.226479 
1 1 1  -16  -17    7 o  169.209   7.0950  329.451   27.461   0.0000   0.0000  329.451   27.461  ?   ?   169.209   7.0950 0.000000 7.094987 
1 1 1  -16  -17    8 o  247.190   8.1869  703.373   46.329   0.0000   0.0000  703.373   46.329  ?   ?   247.190   8.1869 0.000000 8.186882 
1 1 1  -16  -17    9 o  451.544   11.540  2355.20  119.356   0.0000   0.0000  2355.20  119.356  ?   ?   451.544   11.540 0.000000 11.53983 
1 1 1  -16  -17   10 o   29.669   10.300   9.1011   8.5605   0.0000   0.0000   9.1011   8.5605  ?   ?    29.669   10.300 0.000000 10.29996 
1 1 1  -16  -17   11 f  178.750   9.5614  369.520   39.038   0.0000   0.0000  369.520   39.038  ?   ?   178.750   9.5614 0.000000 9.561389 
1 1 1  -16  -17   12 o  281.691   8.5128  915.231   54.909   0.0000   0.0000  915.231   54.909  ?   ?   281.691   8.5128 0.000000 8.512759 
1 1 1  -16  -17   13 o  403.943   10.757  1889.31   99.521   0.0000   0.0000  1889.31   99.521  ?   ?   403.943   10.757 0.000000 10.75681 
1 1 1  -16  -17   14 o   94.481   9.2955  104.110   19.873   0.0000   0.0000  104.110   19.873  ?   ?    94.481   9.2955 0.000000 9.295463 
1 1 1  -16  -17   15 o  120.949   7.0938  169.126   19.582   0.0000   0.0000  169.126   19.582  ?   ?   120.949   7.0938 0.000000 7.093772 
1 1 1  -16  -17   17 o   81.796   7.6642   77.928   14.204   0.0000   0.0000   77.928   14.204  ?   ?    81.796   7.6642 0.000000 7.664194 
1 1 1  -16  -17   18 o  160.007   12.043  301.003   43.850   0.0000   0.0000  301.003   43.850  ?   ?   160.007   12.043 0.000000 12.04278 
1 1 1  -16  -17   19 o  139.130   12.226  228.497   38.599   0.0000   0.0000  228.497   38.599  ?   ?   139.130   12.226 0.000000 12.22615 
1 1 1  -16  -17   20 o  100.752   7.4677  118.061   17.125   0.0000   0.0000  118.061   17.125  ?   ?   100.752   7.4677 0.000000 7.467660 
1 1 1  -16  -17   21 o   94.984   7.5079  105.141   16.215   0.0000   0.0000  105.141   16.215  ?   ?    94.984   7.5079 0.000000 7.507937 
1 1 1  -16  -17   22 o   48.238   11.375   28.450   12.373   0.0000   0.0000   28.450   12.373  ?   ?    48.238   11.375 0.000000 11.37506 
1 1 1  -16  -17   23 o   29.721   12.722   0.3502   15.433   0.0000   0.0000   0.3502   15.433  ?   ?    29.721   12.722 0.000000 12.72210 
1 1 1  -16  -17   24 o   63.703   9.9161   48.884   14.010   0.0000   0.0000   48.884   14.010  ?   ?    63.703   9.9161 0.000000 9.916065 
1 1 1  -16  -17   25 o   37.947   12.736   16.765   13.068   0.0000   0.0000   16.765   13.068  ?   ?    37.947   12.736 0.000000 12.73596 
1 1 1  -16  -17   26 o   46.087   12.846   26.990   14.078   0.0000   0.0000   26.990   14.078  ?   ?    46.087   12.846 0.000000 12.84594 
1 1 1  -16  -17   27 o   52.487   12.241   35.340   14.457   0.0000   0.0000   35.340   14.457  ?   ?    52.487   12.241 0.000000 12.24118 
1 1 1  -16  -17   28 f   81.244   9.1846   80.675   16.806   0.0000   0.0000   80.675   16.806  ?   ?    81.244   9.1846 0.000000 9.184588 
1 1 1  -16  -17   29 o   28.507   10.610   8.4874   9.2696   0.0000   0.0000   8.4874   9.2696  ?   ?    28.507   10.610 0.000000 10.61048 
1 1 1  -16  -17   30 o   79.931   19.753  101.944   35.983   0.0000   0.0000  101.944   35.983  ?   ?    79.931   19.753 0.000000 19.75274 
1 1 1  -16  -17   31 o   93.193   8.1674  107.309   17.273   0.0000   0.0000  107.309   17.273  ?   ?    93.193   8.1674 0.000000 8.167422 
1 1 1  -16  -17   32 o   73.621   8.6702   68.571   14.353   0.0000   0.0000   68.571   14.353  ?   ?    73.621   8.6702 0.000000 8.670174 
1 1 1  -16  -17   33 o   26.056   10.590   5.8580   9.9040   0.0000   0.0000   5.8580   9.9040  ?   ?    26.056   10.590 0.000000 10.58973 
1 1 1  -16  -17   34 o   41.338   11.844   24.737   11.800   0.0000   0.0000   24.737   11.800  ?   ?    41.338   11.844 0.000000 11.84438 
1 1 1  -16  -17   35 o   32.924   10.551   15.315   9.0120   0.0000   0.0000   15.315   9.0120  ?   ?    32.924   10.551 0.000000 10.55103 
1 1 1  -16  -16    1 o  243.015   8.2600  678.488   45.949  624.631   63.112  739.238   67.029  232.860   11.862  253.402   11.569 -20.54204 16.56949 
1 1 1  -16  -16    2 o  832.698   19.582  8005.23  373.810  7852.11  526.648  8160.71  530.670  821.159   28.018  837.312   27.684 -16.15247 39.38799 
1 1 1  -16  -16    3 o  236.298   8.1602  641.675   44.137  668.511   61.039  612.266   63.899  240.936   11.081  230.444   12.138 10.49232 16.43550 
1 1 1  -16  -16    4 o  551.697   13.752  3504.70  173.924  3509.86  243.853  3499.37  248.134  550.545   19.351  549.612   19.726 0.9332886 27.63301 
1 1 1  -16  -16    5 o  624.659   21.929  4537.73  313.531   0.0000   0.0000  4537.73  313.531  ?   ?   624.659   21.929 0.000000 21.92870 
1 1 1  -16  -16    6 o  129.705   11.231  195.043   33.066   0.0000   0.0000  195.043   33.066  ?   ?   129.705   11.231 0.000000 11.23102 
1 1 1  -16  -16    7 o  261.187   8.4160  784.786   50.326   0.0000   0.0000  784.786   50.326  ?   ?   261.187   8.4160 0.000000 8.416046 
1 1 1  -16  -16    8 o  198.910   7.5415  455.237   34.326   0.0000   0.0000  455.237   34.326  ?   ?   198.910   7.5415 0.000000 7.541505 
1 1 1  -16  -16    9 o  143.119   7.0836  235.919   23.168   0.0000   0.0000  235.919   23.168  ?   ?   143.119   7.0836 0.000000 7.083571 
1 1 1  -16  -16   10 o  212.325   7.7371  519.093   37.597   0.0000   0.0000  519.093   37.597  ?   ?   212.325   7.7371 0.000000 7.737119 
1 1 1  -16  -16   11 o   44.033   10.544   23.268   10.502   0.0000   0.0000   23.268   10.502  ?   ?    44.033   10.544 0.000000 10.54351 
1 1 1  -16  -16   12 o  220.591   10.329  563.011   52.088   0.0000   0.0000  563.011   52.088  ?   ?   220.591   10.329 0.000000 10.32893 
1 1 1  -16  -16   13 o   99.245   7.0170  113.875   15.862   0.0000   0.0000  113.875   15.862  ?   ?    99.245   7.0170 0.000000 7.017037 
1 1 1  -16  -16   14 o  167.711   7.3350  324.469   28.133   0.0000   0.0000  324.469   28.133  ?   ?   167.711   7.3350 0.000000 7.335004 
1 1 1  -16  -16   15 o   88.064   12.937   92.140   25.339   0.0000   0.0000   92.140   25.339  ?   ?    88.064   12.937 0.000000 12.93666 
1 1 1  -16  -16   16 o  232.616   10.583  628.926   56.289   0.0000   0.0000  628.926   56.289  ?   ?   232.616   10.583 0.000000 10.58331 
1 1 1  -16  -16   17 o  254.857   8.2731  751.345   48.271   0.0000   0.0000  751.345   48.271  ?   ?   254.857   8.2731 0.000000 8.273147 
1 1 1  -16  -16   18 o  229.532   7.9469  609.586   41.753   0.0000   0.0000  609.586   41.753  ?   ?   229.532   7.9469 0.000000 7.946884 
1 1 1  -16  -16   19 o  152.696   12.056  274.336   41.860   0.0000   0.0000  274.336   41.860  ?   ?   152.696   12.056 0.000000 12.05610 
1 1 1  -16  -16   20 o  133.526   12.323  210.832   37.297   0.0000   0.0000  210.832   37.297  ?   ?   133.526   12.323 0.000000 12.32347 
1 1 1  -16  -16   21 o  112.411   7.4054  146.837   18.977   0.0000   0.0000  146.837   18.977  ?   ?   112.411   7.4054 0.000000 7.405409 
1 1 1  -16  -16   22 o  123.902   6.9400  178.161   19.633   0.0000   0.0000  178.161   19.633  ?   ?   123.902   6.9400 0.000000 6.940010 
1 1 1  -16  -16   23 o   92.863   7.6738  100.804   16.191   0.0000   0.0000  100.804   16.191  ?   ?    92.863   7.6738 0.000000 7.673843 
1 1 1  -16  -16   24 o   43.579   14.521   22.172   16.992   0.0000   0.0000   22.172   16.992  ?   ?    43.579   14.521 0.000000 14.52111 
1 1 1  -16  -16   25 o   34.248   12.388   12.169   12.494   0.0000   0.0000   12.169   12.494  ?   ?    34.248   12.388 0.000000 12.38832 
1 1 1  -16  -16   26 o   56.203   11.090   39.175   13.781   0.0000   0.0000   39.175   13.781  ?   ?    56.203   11.090 0.000000 11.09027 
1 1 1  -16  -16   27 o  107.283   8.2638  137.161   20.167   0.0000   0.0000  137.161   20.167  ?   ?   107.283   8.2638 0.000000 8.263771 
1 1 1  -16  -16   28 o   31.938   11.408   11.364   10.557   0.0000   0.0000   11.364   10.557  ?   ?    31.938   11.408 0.000000 11.40799 
1 1 1  -16  -16   29 o   61.662   9.7699   47.448   13.351   0.0000   0.0000   47.448   13.351  ?   ?    61.662   9.7699 0.000000 9.769894 
1 1 1  -16  -16   30 o  103.144   7.8040  128.794   18.316   0.0000   0.0000  128.794   18.316  ?   ?   103.144   7.8040 0.000000 7.804046 
1 1 1  -16  -16   31 o  109.454   15.887  172.817   38.700   0.0000   0.0000  172.817   38.700  ?   ?   109.454   15.887 0.000000 15.88734 
1 1 1  -16  -16   32 o   66.296   9.3354   56.193   13.796   0.0000   0.0000   56.193   13.796  ?   ?    66.296   9.3354 0.000000 9.335420 
1 1 1  -16  -16   33 o   61.410   9.3883   48.836   12.798   0.0000   0.0000   48.836   12.798  ?   ?    61.410   9.3883 0.000000 9.388276 
1 1 1  -16  -16   34 o   36.671   11.892   18.988   11.426   0.0000   0.0000   18.988   11.426  ?   ?    36.671   11.892 0.000000 11.89179 
1 1 1  -16  -16   36 o   9.6353   4.8668 -16.2336   5.1502   0.0000   0.0000 -16.2336   5.1502  ?   ?    9.6353   4.8668 0.000000 4.866771 
1 1 1  -16  -15    1 o  746.549   17.663  6418.39  302.281  6023.81  425.788  6819.34  429.212  720.875   25.807  767.497   24.426 -46.62152 35.53332 
1 1 1  -16  -15    2 o  174.471   7.6001  349.902   30.325  333.731   41.001  369.430   45.057  170.152   10.564  179.012   11.033 -8.859543 15.27463 
1 1 1  -16  -15    3 o  660.245   15.932  5019.77  241.140  4952.74  339.081  5088.37  342.999  653.905   22.654  662.823   22.606 -8.917664 32.00402 
1 1 1  -16  -15    4 o  307.517   9.2256  1086.82   64.964  1092.93   90.103  1080.21   93.751  308.006   12.789  306.131   13.391 1.875061 18.51695 
1 1 1  -16  -15    5 o  120.884   7.4308  168.350   20.493  178.782   27.573  155.477   30.629  124.370   9.7489  115.691   11.710 8.678497 15.23684 
1 1 1  -16  -15    6 o  341.112   14.180  1343.47  110.641   0.0000   0.0000  1343.47  110.641  ?   ?   341.112   14.180 0.000000 14.17978 
1 1 1  -16  -15    7 o  325.618   13.857  1225.03  103.203   0.0000   0.0000  1225.03  103.203  ?   ?   325.618   13.857 0.000000 13.85732 
1 1 1  -16  -15    8 o  192.547   7.5772  426.521   33.381   0.0000   0.0000  426.521   33.381  ?   ?   192.547   7.5772 0.000000 7.577249 
1 1 1  -16  -15    9 o   85.544   7.1856   84.652   13.961   0.0000   0.0000   84.652   13.961  ?   ?    85.544   7.1856 0.000000 7.185582 
1 1 1  -16  -15   10 o   30.962   9.9116   10.774   7.9543   0.0000   0.0000   10.774   7.9543  ?   ?    30.962   9.9116 0.000000 9.911599 
1 1 1  -16  -15   11 o  232.963   7.8354  624.891   41.786   0.0000   0.0000  624.891   41.786  ?   ?   232.963   7.8354 0.000000 7.835385 
1 1 1  -16  -15   12 o  113.720   8.8103  149.830   22.789   0.0000   0.0000  149.830   22.789  ?   ?   113.720   8.8103 0.000000 8.810275 
1 1 1  -16  -15   13 o  183.934   9.6022  391.308   40.348   0.0000   0.0000  391.308   40.348  ?   ?   183.934   9.6022 0.000000 9.602189 
1 1 1  -16  -15   14 o  205.941   11.953  493.085   56.190   0.0000   0.0000  493.085   56.190  ?   ?   205.941   11.953 0.000000 11.95333 
1 1 1  -16  -15   15 o  142.162   9.0276  234.232   29.269   0.0000   0.0000  234.232   29.269  ?   ?   142.162   9.0276 0.000000 9.027572 
1 1 1  -16  -15   16 o  204.190   7.8511  481.520   36.682   0.0000   0.0000  481.520   36.682  ?   ?   204.190   7.8511 0.000000 7.851147 
1 1 1  -16  -15   17 o   21.208   10.089 -16.9275   13.415   0.0000   0.0000 -16.9275   13.415  ?   ?    21.208   10.089 0.000000 10.08863 
1 1 1  -16  -15   18 o  196.621   7.6300  446.939   34.327   0.0000   0.0000  446.939   34.327  ?   ?   196.621   7.6300 0.000000 7.630015 
1 1 1  -16  -15   19 o  120.303   7.0698  167.561   19.412   0.0000   0.0000  167.561   19.412  ?   ?   120.303   7.0698 0.000000 7.069825 
1 1 1  -16  -15   20 o  136.409   12.257  219.552   37.920   0.0000   0.0000  219.552   37.920  ?   ?   136.409   12.257 0.000000 12.25665 
1 1 1  -16  -15   21 o   75.592   14.801   69.939   24.730   0.0000   0.0000   69.939   24.730  ?   ?    75.592   14.801 0.000000 14.80083 
1 1 1  -16  -15   22 o   83.827   7.2409   81.906   13.778   0.0000   0.0000   81.906   13.778  ?   ?    83.827   7.2409 0.000000 7.240933 
1 1 1  -16  -15   23 o  262.283   8.7312  801.690   52.425   0.0000   0.0000  801.690   52.425  ?   ?   262.283   8.7312 0.000000 8.731182 
1 1 1  -16  -15   24 o  209.219   8.0936  510.554   38.746   0.0000   0.0000  510.554   38.746  ?   ?   209.219   8.0936 0.000000 8.093606 
1 1 1  -16  -15   25 o  134.262   9.9301  213.777   30.347   0.0000   0.0000  213.777   30.347  ?   ?   134.262   9.9301 0.000000 9.930098 
1 1 1  -16  -15   26 o  169.410   7.7833  337.038   30.147   0.0000   0.0000  337.038   30.147  ?   ?   169.410   7.7833 0.000000 7.783347 
1 1 1  -16  -15   27 o   32.563   11.933   11.015   11.646   0.0000   0.0000   11.015   11.646  ?   ?    32.563   11.933 0.000000 11.93318 
1 1 1  -16  -15   28 o  119.427   7.8484  169.727   21.368   0.0000   0.0000  169.727   21.368  ?   ?   119.427   7.8484 0.000000 7.848387 
1 1 1  -16  -15   29 o   43.433   11.291   24.289   11.345   0.0000   0.0000   24.289   11.345  ?   ?    43.433   11.291 0.000000 11.29101 
1 1 1  -16  -15   30 o   46.051   11.967   27.982   12.747   0.0000   0.0000   27.982   12.747  ?   ?    46.051   11.967 0.000000 11.96689 
1 1 1  -16  -15   31 o  114.810   7.7674  160.161   20.323   0.0000   0.0000  160.161   20.323  ?   ?   114.810   7.7674 0.000000 7.767359 
1 1 1  -16  -15   32 o   73.521   18.258   86.679   30.632   0.0000   0.0000   86.679   30.632  ?   ?    73.521   18.258 0.000000 18.25779 
1 1 1  -16  -15   33 o   31.255   10.868   12.387   9.5317   0.0000   0.0000   12.387   9.5317  ?   ?    31.255   10.868 0.000000 10.86752 
1 1 1  -16  -15   34 o   36.025   11.110   17.819   10.085   0.0000   0.0000   17.819   10.085  ?   ?    36.025   11.110 0.000000 11.10960 
1 1 1  -16  -15   35 o   17.681   8.2177  -5.1112   8.0320   0.0000   0.0000  -5.1112   8.0320  ?   ?    17.681   8.2177 0.000000 8.217659 
1 1 1  -16  -15   36 o   40.149   11.257   23.512   10.776   0.0000   0.0000   23.512   10.776  ?   ?    40.149   11.257 0.000000 11.25680 
1 1 1  -16  -15   37 o   26.957   10.120   8.9990   8.4690   0.0000   0.0000   8.9990   8.4690  ?   ?    26.957   10.120 0.000000 10.11998 
1 1 1  -16  -14    1 f  240.790   8.1655  665.939   45.009  598.929   62.366  738.773   65.020  228.056   11.971  253.414   11.220 -25.35818 16.40719 
1 1 1  -16  -14    2 o  138.981   7.3361  222.191   23.290  201.660   30.814  249.553   35.572  132.143   10.252  147.050   10.624 -14.90671 14.76363 
1 1 1  -16  -14    3 o  203.707   7.8042  476.803   36.377  481.766   49.509  470.981   53.628  204.558   10.594  202.156   11.621 2.401520 15.72500 
1 1 1  -16  -14    4 o  248.634   8.3630  710.275   47.600  689.114   65.434  734.061   69.372  244.615   11.703  252.453   12.021 -7.837189 16.77681 
1 1 1  -16  -14    5 o  584.598   14.408  3934.13  193.086  3943.20  271.109  3924.80  275.065  583.700   20.292  582.237   20.641 1.462219 28.94451 
1 1 1  -16  -14    6 o  186.913   7.6442  401.686   32.685  405.287   44.602  397.509   48.037  187.504   10.417  185.592   11.345 1.912308 15.40203 
1 1 1  -16  -14    7 o  540.209   19.475  3385.47  240.787   0.0000   0.0000  3385.47  240.787  ?   ?   540.209   19.475 0.000000 19.47530 
1 1 1  -16  -14    8 o  259.046   12.451  774.895   73.722   0.0000   0.0000  774.895   73.722  ?   ?   259.046   12.451 0.000000 12.45070 
1 1 1  -16  -14    9 o  367.772   10.137  1557.66   85.381   0.0000   0.0000  1557.66   85.381  ?   ?   367.772   10.137 0.000000 10.13676 
1 1 1  -16  -14   10 o  451.199   11.632  2349.09  120.218   0.0000   0.0000  2349.09  120.218  ?   ?   451.199   11.632 0.000000 11.63229 
1 1 1  -16  -14   11 o  264.095   8.4629  803.167   51.170   0.0000   0.0000  803.167   51.170  ?   ?   264.095   8.4629 0.000000 8.462906 
1 1 1  -16  -14   12 o  272.659   8.5091  856.508   53.121   0.0000   0.0000  856.508   53.121  ?   ?   272.659   8.5091 0.000000 8.509057 
1 1 1  -16  -14   14 o  141.204   9.0039  230.786   28.994   0.0000   0.0000  230.786   28.994  ?   ?   141.204   9.0039 0.000000 9.003886 
1 1 1  -16  -14   15 o   49.290   8.2780   28.753   9.0225   0.0000   0.0000   28.753   9.0225  ?   ?    49.290   8.2780 0.000000 8.278049 
1 1 1  -16  -14   16 o   72.839   7.9340   61.877   13.034   0.0000   0.0000   61.877   13.034  ?   ?    72.839   7.9340 0.000000 7.933998 
1 1 1  -16  -14   17 o  193.260   12.003  436.128   52.917   0.0000   0.0000  436.128   52.917  ?   ?   193.260   12.003 0.000000 12.00333 
1 1 1  -16  -14   18 o   99.805   7.4145  115.516   16.843   0.0000   0.0000  115.516   16.843  ?   ?    99.805   7.4145 0.000000 7.414476 
1 1 1  -16  -14   19 o  184.903   7.5194  395.314   31.807   0.0000   0.0000  395.314   31.807  ?   ?   184.903   7.5194 0.000000 7.519370 
1 1 1  -16  -14   20 o  122.927   6.9532  174.892   19.515   0.0000   0.0000  174.892   19.515  ?   ?   122.927   6.9532 0.000000 6.953237 
1 1 1  -16  -14   21 o  171.629   12.187  346.832   47.639   0.0000   0.0000  346.832   47.639  ?   ?   171.629   12.187 0.000000 12.18722 
1 1 1  -16  -14   22 o  355.183   15.612  1509.12  126.808   0.0000   0.0000  1509.12  126.808  ?   ?   355.183   15.612 0.000000 15.61191 
1 1 1  -16  -14   23 o  183.398   7.4287  390.215   31.168   0.0000   0.0000  390.215   31.168  ?   ?   183.398   7.4287 0.000000 7.428652 
1 1 1  -16  -14   24 o  241.105   8.4429  677.977   46.594   0.0000   0.0000  677.977   46.594  ?   ?   241.105   8.4429 0.000000 8.442918 
1 1 1  -16  -14   25 o  281.408   9.1022  929.327   58.642   0.0000   0.0000  929.327   58.642  ?   ?   281.408   9.1022 0.000000 9.102167 
1 1 1  -16  -14   26 o  121.500   9.9332  175.956   27.426   0.0000   0.0000  175.956   27.426  ?   ?   121.500   9.9332 0.000000 9.933245 
1 1 1  -16  -14   27 o   63.020   9.3247   48.105   13.065   0.0000   0.0000   48.105   13.065  ?   ?    63.020   9.3247 0.000000 9.324737 
1 1 1  -16  -14   28 o   82.133   8.7741   81.173   16.265   0.0000   0.0000   81.173   16.265  ?   ?    82.133   8.7741 0.000000 8.774100 
1 1 1  -16  -14   29 o   46.455   12.101   27.936   13.013   0.0000   0.0000   27.936   13.013  ?   ?    46.455   12.101 0.000000 12.10096 
1 1 1  -16  -14   30 o   82.204   8.3541   82.094   15.525   0.0000   0.0000   82.094   15.525  ?   ?    82.204   8.3541 0.000000 8.354123 
1 1 1  -16  -14   31 o  180.595   8.0735  395.665   33.340   0.0000   0.0000  395.665   33.340  ?   ?   180.595   8.0735 0.000000 8.073506 
1 1 1  -16  -14   32 o  119.237   15.357  203.004   41.005   0.0000   0.0000  203.004   41.005  ?   ?   119.237   15.357 0.000000 15.35744 
1 1 1  -16  -14   35 o   17.470   8.1659  -5.9609   8.1137   0.0000   0.0000  -5.9609   8.1137  ?   ?    17.470   8.1659 0.000000 8.165868 
1 1 1  -16  -14   36 o   17.748   8.0651  -2.5843   7.1569   0.0000   0.0000  -2.5843   7.1569  ?   ?    17.748   8.0651 0.000000 8.065099 
1 1 1  -16  -14   37 o   57.105   9.6036   44.087   12.126   0.0000   0.0000   44.087   12.126  ?   ?    57.105   9.6036 0.000000 9.603617 
1 1 1  -16  -13    1 o  200.267   7.7111  460.726   35.335  458.039   48.592  463.741   51.476  199.480   10.665  200.676   11.234 -1.195465 15.49023 
1 1 1  -16  -13    2 o  689.262   16.520  5465.04  261.026  5357.74  367.940  5573.76  370.364  680.795   23.611  694.477   23.296 -13.68164 33.16939 
1 1 1  -16  -13    3 o  475.445   12.175  2598.25  132.593  2399.09  185.834  2804.78  189.243  456.113   17.807  493.390   16.756 -37.27686 24.45069 
1 1 1  -16  -13    4 o  387.803   10.549  1728.16   93.693  1605.52  130.657  1857.99  134.428  373.249   15.302  401.661   14.624 -28.41141 21.16626 
1 1 1  -16  -13    5 o   87.452   10.635   89.130   20.883   89.130   20.883   0.0000   0.0000   87.452   10.635  ?   ?  0.000000 10.63515 
1 1 1  -16  -13    6 o  451.871   11.791  2348.98  122.040  2320.31  170.661  2379.00  174.589  448.296   16.635  453.904   16.808 -5.607910 23.64780 
1 1 1  -16  -13    7 o  220.043   7.9786  556.609   40.181  528.252   55.133  588.731   58.680  214.039   11.276  225.982   11.364 -11.94234 16.00872 
1 1 1  -16  -13    8 o  164.875   11.150  314.155   41.895   0.0000   0.0000  314.155   41.895  ?   ?   164.875   11.150 0.000000 11.14995 
1 1 1  -16  -13    9 o  435.957   16.650  2202.73  166.093   0.0000   0.0000  2202.73  166.093  ?   ?   435.957   16.650 0.000000 16.64975 
1 1 1  -16  -13   10 o  355.047   9.9673  1451.87   81.046   0.0000   0.0000  1451.87   81.046  ?   ?   355.047   9.9673 0.000000 9.967300 
1 1 1  -16  -13   11 o   75.900   7.2447   66.791   12.453   0.0000   0.0000   66.791   12.453  ?   ?    75.900   7.2447 0.000000 7.244716 
1 1 1  -16  -13   12 o  135.039   7.0609  210.141   21.782   0.0000   0.0000  210.141   21.782  ?   ?   135.039   7.0609 0.000000 7.060905 
1 1 1  -16  -13   14 o   84.746   8.8314   83.631   16.906   0.0000   0.0000   83.631   16.906  ?   ?    84.746   8.8314 0.000000 8.831413 
1 1 1  -16  -13   15 o  284.405   11.803  938.380   76.786   0.0000   0.0000  938.380   76.786  ?   ?   284.405   11.803 0.000000 11.80298 
1 1 1  -16  -13   16 o   65.830   7.8468   50.632   11.609   0.0000   0.0000   50.632   11.609  ?   ?    65.830   7.8468 0.000000 7.846831 
1 1 1  -16  -13   17 o  108.318   7.1344  135.724   17.617   0.0000   0.0000  135.724   17.617  ?   ?   108.318   7.1344 0.000000 7.134378 
1 1 1  -16  -13   18 o  210.974   7.7394  514.168   37.368   0.0000   0.0000  514.168   37.368  ?   ?   210.974   7.7394 0.000000 7.739404 
1 1 1  -16  -13   19 o  227.590   7.9021  598.830   41.166   0.0000   0.0000  598.830   41.166  ?   ?   227.590   7.9021 0.000000 7.902139 
1 1 1  -16  -13   20 o  138.162   7.0140  220.740   22.143   0.0000   0.0000  220.740   22.143  ?   ?   138.162   7.0140 0.000000 7.013978 
1 1 1  -16  -13   21 o  160.211   12.161  302.012   44.330   0.0000   0.0000  302.012   44.330  ?   ?   160.211   12.161 0.000000 12.16089 
1 1 1  -16  -13   22 o  174.774   12.342  360.339   49.133   0.0000   0.0000  360.339   49.133  ?   ?   174.774   12.342 0.000000 12.34246 
1 1 1  -16  -13   23 o   45.614   16.505   21.518   22.180   0.0000   0.0000   21.518   22.180  ?   ?    45.614   16.505 0.000000 16.50533 
1 1 1  -16  -13   24 f  181.186   7.3023  381.151   30.269   0.0000   0.0000  381.151   30.269  ?   ?   181.186   7.3023 0.000000 7.302296 
1 1 1  -16  -13   25 o  211.904   8.2165  524.297   39.838   0.0000   0.0000  524.297   39.838  ?   ?   211.904   8.2165 0.000000 8.216456 
1 1 1  -16  -13   26 o  114.637   9.9938  156.456   26.001   0.0000   0.0000  156.456   26.001  ?   ?   114.637   9.9938 0.000000 9.993783 
1 1 1  -16  -13   27 o   64.613   12.681   52.371   18.112   0.0000   0.0000   52.371   18.112  ?   ?    64.613   12.681 0.000000 12.68084 
1 1 1  -16  -13   28 o   65.038   9.9301   51.746   14.337   0.0000   0.0000   51.746   14.337  ?   ?    65.038   9.9301 0.000000 9.930117 
1 1 1  -16  -13   29 o  109.261   7.9808  142.558   19.852   0.0000   0.0000  142.558   19.852  ?   ?   109.261   7.9808 0.000000 7.980753 
1 1 1  -16  -13   30 o  208.160   8.4641  521.804   40.306   0.0000   0.0000  521.804   40.306  ?   ?   208.160   8.4641 0.000000 8.464105 
1 1 1  -16  -13   31 o   63.533   9.0458   50.109   12.803   0.0000   0.0000   50.109   12.803  ?   ?    63.533   9.0458 0.000000 9.045762 
1 1 1  -16  -13   32 o   20.989   9.1857  -0.5834   8.4126   0.0000   0.0000  -0.5834   8.4126  ?   ?    20.989   9.1857 0.000000 9.185748 
1 1 1  -16  -13   33 o   41.531   16.367   23.405   22.921   0.0000   0.0000   23.405   22.921  ?   ?    41.531   16.367 0.000000 16.36687 
1 1 1  -16  -13   34 o   23.305   11.231 -19.5122   17.844   0.0000   0.0000 -19.5122   17.844  ?   ?    23.305   11.231 0.000000 11.23076 
1 1 1  -16  -13   35 o   53.440   9.9381   37.997   11.727   0.0000   0.0000   37.997   11.727  ?   ?    53.440   9.9381 0.000000 9.938091 
1 1 1  -16  -13   36 o   38.400   10.546   20.621   9.5669   0.0000   0.0000   20.621   9.5669  ?   ?    38.400   10.546 0.000000 10.54642 
1 1 1  -16  -13   37 f   79.573   9.6205   84.563   17.194   0.0000   0.0000   84.563   17.194  ?   ?    79.573   9.6205 0.000000 9.620498 
1 1 1  -16  -12    1 o  922.802   21.515  9810.90  455.144  9923.74  642.901  9697.53  644.443  925.278   30.350  914.514   30.783 10.76416 43.22892 
1 1 1  -16  -12    2 o  514.146   12.980  3038.03  152.869  3080.59  215.300  2994.77  217.091  517.082   18.191  509.758   18.608 7.323730 26.02294 
1 1 1  -16  -12    3 o  960.165   22.286 10636.04  490.548 10142.03  692.525 11133.53  694.960  933.706   32.403  978.934   31.007 -45.22852 44.84827 
1 1 1  -16  -12    4 o  336.738   9.6853  1302.57   74.688  1248.26  103.973  1360.49  107.359  329.261   13.805  343.785   13.649 -14.52429 19.41374 
1 1 1  -16  -12    5 o  621.446   15.081  4443.21  214.846  4183.93  302.076  4708.62  305.632  601.401   21.947  638.308   20.915 -36.90619 30.31698 
1 1 1  -16  -12    6 o  542.493   13.528  3385.07  168.241  3289.21  236.062  3484.03  239.840  533.448   19.335  549.098   19.082 -15.64954 27.16612 
1 1 1  -16  -12    7 o  312.910   9.3213  1125.50   66.790  1071.79   92.506  1183.98   96.531  304.895   13.267  320.498   13.166 -15.60324 18.69124 
1 1 1  -16  -12    8 o  116.981   10.779  158.669   28.581   0.0000   0.0000  158.669   28.581  ?   ?   116.981   10.779 0.000000 10.77881 
1 1 1  -16  -12    9 o  869.690   29.659  8921.74  590.444   0.0000   0.0000  8921.74  590.444  ?   ?   869.690   29.659 0.000000 29.65861 
1 1 1  -16  -12   10 o  248.635   12.294  714.278   69.855   0.0000   0.0000  714.278   69.855  ?   ?   248.635   12.294 0.000000 12.29381 
1 1 1  -16  -12   11 o  203.239   7.5936  475.297   35.318   0.0000   0.0000  475.297   35.318  ?   ?   203.239   7.5936 0.000000 7.593644 
1 1 1  -16  -12   13 o  101.424   6.9799  118.786   16.130   0.0000   0.0000  118.786   16.130  ?   ?   101.424   6.9799 0.000000 6.979914 
1 1 1  -16  -12   14 o  560.581   13.892  3645.66  178.525   0.0000   0.0000  3645.66  178.525  ?   ?   560.581   13.892 0.000000 13.89188 
1 1 1  -16  -12   15 o  226.790   10.482  595.321   54.350   0.0000   0.0000  595.321   54.350  ?   ?   226.790   10.482 0.000000 10.48219 
1 1 1  -16  -12   16 o  312.567   12.520  1135.74   89.530   0.0000   0.0000  1135.74   89.530  ?   ?   312.567   12.520 0.000000 12.52001 
1 1 1  -16  -12   17 o  126.932   7.0344  186.070   20.389   0.0000   0.0000  186.070   20.389  ?   ?   126.932   7.0344 0.000000 7.034420 
1 1 1  -16  -12   18 o  209.081   7.5352  504.616   36.058   0.0000   0.0000  504.616   36.058  ?   ?   209.081   7.5352 0.000000 7.535217 
1 1 1  -16  -12   19 o  144.128   7.1263  240.040   23.473   0.0000   0.0000  240.040   23.473  ?   ?   144.128   7.1263 0.000000 7.126323 
1 1 1  -16  -12   20 o   63.789   7.6096   47.621   10.908   0.0000   0.0000   47.621   10.908  ?   ?    63.789   7.6096 0.000000 7.609572 
1 1 1  -16  -12   21 o  259.768   11.192  787.928   66.491   0.0000   0.0000  787.928   66.491  ?   ?   259.768   11.192 0.000000 11.19171 
1 1 1  -16  -12   22 o   54.356   8.2556   34.966   9.9641   0.0000   0.0000   34.966   9.9641  ?   ?    54.356   8.2556 0.000000 8.255562 
1 1 1  -16  -12   23 o  109.580   12.890  143.293   31.761   0.0000   0.0000  143.293   31.761  ?   ?   109.580   12.890 0.000000 12.88967 
1 1 1  -16  -12   24 f  150.510   12.475  269.337   42.656   0.0000   0.0000  269.337   42.656  ?   ?   150.510   12.475 0.000000 12.47482 
1 1 1  -16  -12   25 o   58.199   7.8479   40.069   10.204   0.0000   0.0000   40.069   10.204  ?   ?    58.199   7.8479 0.000000 7.847936 
1 1 1  -16  -12   26 o  185.026   7.8864  400.297   33.375   0.0000   0.0000  400.297   33.375  ?   ?   185.026   7.8864 0.000000 7.886444 
1 1 1  -16  -12   27 f  145.974   9.7556  253.857   32.458   0.0000   0.0000  253.857   32.458  ?   ?   145.974   9.7556 0.000000 9.755552 
1 1 1  -16  -12   28 o  104.709   9.9767  132.313   23.659   0.0000   0.0000  132.313   23.659  ?   ?   104.709   9.9767 0.000000 9.976713 
1 1 1  -16  -12   29 o  152.869   7.6890  277.140   26.859   0.0000   0.0000  277.140   26.859  ?   ?   152.869   7.6890 0.000000 7.689020 
1 1 1  -16  -12   30 o   50.040   11.411   32.170   12.798   0.0000   0.0000   32.170   12.798  ?   ?    50.040   11.411 0.000000 11.41073 
1 1 1  -16  -12   31 o   92.789   8.1968  104.434   17.257   0.0000   0.0000  104.434   17.257  ?   ?    92.789   8.1968 0.000000 8.196762 
1 1 1  -16  -12   32 o   58.574   9.4333   43.271   12.237   0.0000   0.0000   43.271   12.237  ?   ?    58.574   9.4333 0.000000 9.433334 
1 1 1  -16  -12   33 o   70.208   10.007   63.187   15.651   0.0000   0.0000   63.187   15.651  ?   ?    70.208   10.007 0.000000 10.00698 
1 1 1  -16  -12   34 o   48.568   18.179   38.434   27.287   0.0000   0.0000   38.434   27.287  ?   ?    48.568   18.179 0.000000 18.17920 
1 1 1  -16  -12   35 o   41.622   16.640   26.056   24.019   0.0000   0.0000   26.056   24.019  ?   ?    41.622   16.640 0.000000 16.64020 
1 1 1  -16  -12   36 o   64.166   8.9661   53.559   12.829   0.0000   0.0000   53.559   12.829  ?   ?    64.166   8.9661 0.000000 8.966121 
1 1 1  -16  -12   37 o   42.905   11.458   26.492   11.483   0.0000   0.0000   26.492   11.483  ?   ?    42.905   11.458 0.000000 11.45837 
1 1 1  -16  -11    1 o  237.236   8.0929  646.291   43.949  613.010   61.227  681.665   63.123  230.808   11.609  243.441   11.342 -12.63309 16.22972 
1 1 1  -16  -11    2 o  837.870   19.657  8081.10  377.571  7913.56  533.176  8249.64  534.760  826.824   28.170  844.365   27.664 -17.54071 39.48256 
1 1 1  -16  -11    3 o  515.555   12.975  3054.72  153.227  2863.51  215.702  3249.49  217.704  498.396   18.913  531.121   17.906 -32.72455 26.04487 
1 1 1  -16  -11    4 o  712.270   16.991  5837.52  277.430  5587.08  391.186  6090.95  393.514  694.941   24.594  725.879   23.680 -30.93738 34.14057 
1 1 1  -16  -11    5 o  869.764   20.378  8724.88  406.324  8581.14  573.172  8870.09  576.098  859.333   29.138  873.834   28.798 -14.50146 40.96730 
1 1 1  -16  -11    6 o  291.393   8.9590  975.523   59.775  895.699   82.669  1062.98   86.533  278.838   12.968  303.870   12.448 -25.03186 17.97608 
1 1 1  -16  -11    7 o  352.111   9.9812  1425.15   80.486  1380.09  112.040  1473.19  115.697  345.996   14.155  357.497   14.145 -11.50076 20.01154 
1 1 1  -16  -11    8 o  366.392   10.283  1543.94   86.286  1592.86  120.103  1491.74  124.048  371.607   14.124  359.439   15.088 12.16730 20.66731 
1 1 1  -16  -11    9 o  291.153   13.156  978.530   87.585   0.0000   0.0000  978.530   87.585  ?   ?   291.153   13.156 0.000000 13.15631 
1 1 1  -16  -11   10 o  414.039   16.074  1985.31  152.277   0.0000   0.0000  1985.31  152.277  ?   ?   414.039   16.074 0.000000 16.07387 
1 1 1  -16  -11   12 o  145.251   7.1237  242.972   23.648   0.0000   0.0000  242.972   23.648  ?   ?   145.251   7.1237 0.000000 7.123706 
1 1 1  -16  -11   13 o  203.623   7.5630  477.334   35.242   0.0000   0.0000  477.334   35.242  ?   ?   203.623   7.5630 0.000000 7.562954 
1 1 1  -16  -11   14 o   98.977   7.0362  113.182   15.861   0.0000   0.0000  113.182   15.861  ?   ?    98.977   7.0362 0.000000 7.036172 
1 1 1  -16  -11   15 o   69.453   7.4605   56.127   11.692   0.0000   0.0000   56.127   11.692  ?   ?    69.453   7.4605 0.000000 7.460450 
1 1 1  -16  -11   16 o   10.634   5.2350  -9.5932   4.5000   0.0000   0.0000  -9.5932   4.5000  ?   ?    10.634   5.2350 0.000000 5.234985 
1 1 1  -16  -11   17 o   48.487   10.026   28.168   10.776   0.0000   0.0000   28.168   10.776  ?   ?    48.487   10.026 0.000000 10.02613 
1 1 1  -16  -11   18 o  197.228   7.5233  448.954   33.953   0.0000   0.0000  448.954   33.953  ?   ?   197.228   7.5233 0.000000 7.523303 
1 1 1  -16  -11   19 o   66.604   7.4553   51.777   11.188   0.0000   0.0000   51.777   11.188  ?   ?    66.604   7.4553 0.000000 7.455274 
1 1 1  -16  -11   20 o   61.169   7.6495   43.839   10.493   0.0000   0.0000   43.839   10.493  ?   ?    61.169   7.6495 0.000000 7.649506 
1 1 1  -16  -11   21 o  121.779   7.0229  171.616   19.523   0.0000   0.0000  171.616   19.523  ?   ?   121.779   7.0229 0.000000 7.022937 
1 1 1  -16  -11   22 o  166.529   7.2656  320.877   27.670   0.0000   0.0000  320.877   27.670  ?   ?   166.529   7.2656 0.000000 7.265575 
1 1 1  -16  -11   23 o  227.400   7.9206  599.458   41.228   0.0000   0.0000  599.458   41.228  ?   ?   227.400   7.9206 0.000000 7.920645 
1 1 1  -16  -11   24 o  128.604   12.521  196.779   36.446   0.0000   0.0000  196.779   36.446  ?   ?   128.604   12.521 0.000000 12.52061 
1 1 1  -16  -11   25 o   78.177   14.899   75.637   25.727   0.0000   0.0000   75.637   25.727  ?   ?    78.177   14.899 0.000000 14.89928 
1 1 1  -16  -11   26 o  233.088   8.1252  634.870   43.350   0.0000   0.0000  634.870   43.350  ?   ?   233.088   8.1252 0.000000 8.125222 
1 1 1  -16  -11   27 o  134.646   7.6966  212.734   23.658   0.0000   0.0000  212.734   23.658  ?   ?   134.646   7.6966 0.000000 7.696596 
1 1 1  -16  -11   28 o   79.963   10.869   78.141   19.409   0.0000   0.0000   78.141   19.409  ?   ?    79.963   10.869 0.000000 10.86935 
1 1 1  -16  -11   29 f  119.936   9.7200  173.867   26.496   0.0000   0.0000  173.867   26.496  ?   ?   119.936   9.7200 0.000000 9.720024 
1 1 1  -16  -11   30 o   28.196   11.095   6.5515   10.519   0.0000   0.0000   6.5515   10.519  ?   ?    28.196   11.095 0.000000 11.09486 
1 1 1  -16  -11   31 o   56.147   10.820   40.213   13.422   0.0000   0.0000   40.213   13.422  ?   ?    56.147   10.820 0.000000 10.81989 
1 1 1  -16  -11   33 o   82.009   8.1253   82.740   15.075   0.0000   0.0000   82.740   15.075  ?   ?    82.009   8.1253 0.000000 8.125310 
1 1 1  -16  -11   34 o   40.564   10.581   21.891   9.9405   0.0000   0.0000   21.891   9.9405  ?   ?    40.564   10.581 0.000000 10.58094 
1 1 1  -16  -11   35 o   43.794   16.444   29.668   22.364   0.0000   0.0000   29.668   22.364  ?   ?    43.794   16.444 0.000000 16.44437 
1 1 1  -16  -11   36 o   25.280   11.834  -8.2594   17.146   0.0000   0.0000  -8.2594   17.146  ?   ?    25.280   11.834 0.000000 11.83408 
1 1 1  -16  -11   37 o   78.559   11.264   85.327   19.706   0.0000   0.0000   85.327   19.706  ?   ?    78.559   11.264 0.000000 11.26427 
1 1 1  -16  -10    1 o  1049.69   34.555 12789.32  830.386 12789.32  830.386   0.0000   0.0000  1049.69   34.555  ?   ?  0.000000 34.55506 
1 1 1  -16  -10    2 o  480.030   12.287  2647.07  135.098  2546.51  190.364  2749.10  191.758  470.257   17.690  488.697   17.143 -18.43939 24.63365 
1 1 1  -16  -10    3 o  235.895   8.1105  639.057   43.795  622.104   61.015  657.072   62.897  232.515   11.482  238.973   11.515 -6.458206 16.26172 
1 1 1  -16  -10    4 o  651.318   15.737  4877.37  234.974  4778.98  331.405  4976.83  333.209  643.302   22.507  656.571   22.170 -13.26898 31.59191 
1 1 1  -16  -10    5 o  583.820   14.364  3918.01  192.246  3851.23  270.815  3985.84  272.952  577.618   20.484  587.677   20.291 -10.05896 28.83272 
1 1 1  -16  -10    6 o  542.133   13.472  3378.56  167.431  3059.22  235.286  3706.15  238.309  514.611   19.982  566.818   18.364 -52.20740 27.13913 
1 1 1  -16  -10    7 o   57.945   8.7847   39.413   11.304   33.541   14.236   49.433   18.597   52.977   12.001   64.418   13.041 -11.44106 17.72251 
1 1 1  -16  -10    8 o  358.491   10.099  1477.64   82.916  1413.03  115.441  1546.48  119.169  349.995   14.419  366.206   14.222 -16.21115 20.25272 
1 1 1  -16  -10    9 o   94.100   7.9879  102.400   17.069   85.932   22.134  126.560   26.810   85.665   11.566  104.281   11.400 -18.61618 16.24024 
1 1 1  -16  -10   11 o   84.935   12.159   84.805   23.000   0.0000   0.0000   84.805   23.000  ?   ?    84.935   12.159 0.000000 12.15878 
1 1 1  -16  -10   12 o  269.323   12.797  839.160   78.784   0.0000   0.0000  839.160   78.784  ?   ?   269.323   12.797 0.000000 12.79707 
1 1 1  -16  -10   13 o  266.370   8.5542  817.069   52.167   0.0000   0.0000  817.069   52.167  ?   ?   266.370   8.5542 0.000000 8.554152 
1 1 1  -16  -10   14 o  317.471   9.2433  1161.78   67.200   0.0000   0.0000  1161.78   67.200  ?   ?   317.471   9.2433 0.000000 9.243304 
1 1 1  -16  -10   15 o   53.634   8.5062   33.927   10.110   0.0000   0.0000   33.927   10.110  ?   ?    53.634   8.5062 0.000000 8.506207 
1 1 1  -16  -10   16 o  165.463   9.4184  316.805   35.578   0.0000   0.0000  316.805   35.578  ?   ?   165.463   9.4184 0.000000 9.418425 
1 1 1  -16  -10   17 o  226.538   10.493  594.769   54.345   0.0000   0.0000  594.769   54.345  ?   ?   226.538   10.493 0.000000 10.49293 
1 1 1  -16  -10   18 o  189.460   7.4133  414.150   32.136   0.0000   0.0000  414.150   32.136  ?   ?   189.460   7.4133 0.000000 7.413347 
1 1 1  -16  -10   19 o  126.945   6.9166  186.160   20.052   0.0000   0.0000  186.160   20.052  ?   ?   126.945   6.9166 0.000000 6.916647 
1 1 1  -16  -10   20 o  184.775   7.5094  394.449   31.743   0.0000   0.0000  394.449   31.743  ?   ?   184.775   7.5094 0.000000 7.509388 
1 1 1  -16  -10   21 o  281.608   8.7750  918.390   56.579   0.0000   0.0000  918.390   56.579  ?   ?   281.608   8.7750 0.000000 8.774954 
1 1 1  -16  -10   22 o   39.776   9.2216   19.070   8.2446   0.0000   0.0000   19.070   8.2446  ?   ?    39.776   9.2216 0.000000 9.221583 
1 1 1  -16  -10   23 o   63.027   7.6928   46.612   10.885   0.0000   0.0000   46.612   10.885  ?   ?    63.027   7.6928 0.000000 7.692776 
1 1 1  -16  -10   24 o  242.323   13.244  695.744   73.295   0.0000   0.0000  695.744   73.295  ?   ?   242.323   13.244 0.000000 13.24440 
1 1 1  -16  -10   25 o   57.711   16.938   41.417   23.870   0.0000   0.0000   41.417   23.870  ?   ?    57.711   16.938 0.000000 16.93825 
1 1 1  -16  -10   26 o  115.378   7.0102  155.097   18.454   0.0000   0.0000  155.097   18.454  ?   ?   115.378   7.0102 0.000000 7.010224 
1 1 1  -16  -10   27 o  200.701   7.6628  471.284   35.191   0.0000   0.0000  471.284   35.191  ?   ?   200.701   7.6628 0.000000 7.662755 
1 1 1  -16  -10   28 o  117.087   7.8368  161.711   20.914   0.0000   0.0000  161.711   20.914  ?   ?   117.087   7.8368 0.000000 7.836788 
1 1 1  -16  -10   29 o  134.815   9.6607  218.804   29.659   0.0000   0.0000  218.804   29.659  ?   ?   134.815   9.6607 0.000000 9.660692 
1 1 1  -16  -10   30 o   43.629   13.264   24.536   14.441   0.0000   0.0000   24.536   14.441  ?   ?    43.629   13.264 0.000000 13.26389 
1 1 1  -16  -10   31 o   96.827   14.527  124.537   31.251   0.0000   0.0000  124.537   31.251  ?   ?    96.827   14.527 0.000000 14.52654 
1 1 1  -16  -10   32 o   35.504   10.737   16.118   9.4795   0.0000   0.0000   16.118   9.4795  ?   ?    35.504   10.737 0.000000 10.73660 
1 1 1  -16  -10   33 o   34.687   10.708   15.536   9.3662   0.0000   0.0000   15.536   9.3662  ?   ?    34.687   10.708 0.000000 10.70798 
1 1 1  -16  -10   34 o   37.945   10.675   19.055   9.6740   0.0000   0.0000   19.055   9.6740  ?   ?    37.945   10.675 0.000000 10.67508 
1 1 1  -16  -10   35 o   29.687   10.488   10.795   8.8997   0.0000   0.0000   10.795   8.8997  ?   ?    29.687   10.488 0.000000 10.48757 
1 1 1  -16  -10   36 o   75.100   20.668  107.164   36.699   0.0000   0.0000  107.164   36.699  ?   ?    75.100   20.668 0.000000 20.66805 
1 1 1  -16  -10   37 o   53.932   20.057   60.784   33.108   0.0000   0.0000   60.784   33.108  ?   ?    53.932   20.057 0.000000 20.05678 
1 1 1  -16   -9    1 o  632.670   21.759  4613.37  315.119  4613.37  315.119   0.0000   0.0000  632.670   21.759  ?   ?  0.000000 21.75931 
1 1 1  -16   -9    2 f  178.217   10.303  365.644   41.916  365.644   41.916   0.0000   0.0000  178.217   10.303  ?   ?  0.000000 10.30348 
1 1 1  -16   -9    3 o  942.588   21.902 10235.29  473.271  9774.09  668.635 10698.34  669.980  918.018   31.820  960.958   30.451 -42.94012 44.04292 
1 1 1  -16   -9    4 o  184.797   7.5199  392.340   31.791  390.349   43.947  394.526   46.044  184.129   10.454  185.078   10.900 -0.9498291 15.10345 
1 1 1  -16   -9    5 o  220.108   7.9045  556.484   39.820  586.951   55.641  524.494   57.014  225.864   10.777  213.404   11.699 12.46033 15.90621 
1 1 1  -16   -9    6 o  228.257   8.0592  598.513   42.105  567.034   58.397  632.597   60.764  221.903   11.519  234.429   11.340 -12.52614 16.16455 
1 1 1  -16   -9    7 o  527.880   13.273  3205.82  160.496  3117.30  225.766  3296.26  228.206  519.534   18.988  534.326   18.659 -14.79205 26.62134 
1 1 1  -16   -9    8 o  430.158   11.364  2128.15  111.965  1968.98  156.652  2294.38  160.089  412.946   16.582  445.980   15.683 -33.03448 22.82327 
1 1 1  -16   -9    9 o  350.229   13.999  1415.16  112.167  1415.16  112.167   0.0000   0.0000  350.229   13.999  ?   ?  0.000000 13.99876 
1 1 1  -16   -9   10 o  170.926   7.6345  336.131   29.840  323.518   40.326  351.395   44.361  167.391   10.563  174.412   11.153 -7.020554 15.36130 
1 1 1  -16   -9   11 o  126.273   11.662  185.185   33.378   0.0000   0.0000  185.185   33.378  ?   ?   126.273   11.662 0.000000 11.66241 
1 1 1  -16   -9   12 o  142.871   11.488  236.730   37.308   0.0000   0.0000  236.730   37.308  ?   ?   142.871   11.488 0.000000 11.48774 
1 1 1  -16   -9   13 o  315.468   13.812  1153.16   99.647   0.0000   0.0000  1153.16   99.647  ?   ?   315.468   13.812 0.000000 13.81219 
1 1 1  -16   -9   14 o  519.924   13.301  3129.94  158.409   0.0000   0.0000  3129.94  158.409  ?   ?   519.924   13.301 0.000000 13.30145 
1 1 1  -16   -9   15 o  376.848   10.347  1639.49   89.307   0.0000   0.0000  1639.49   89.307  ?   ?   376.848   10.347 0.000000 10.34740 
1 1 1  -16   -9   16 o   71.047   7.2150   58.653   11.588   0.0000   0.0000   58.653   11.588  ?   ?    71.047   7.2150 0.000000 7.214986 
1 1 1  -16   -9   17 o  286.109   11.918  950.284   77.996   0.0000   0.0000  950.284   77.996  ?   ?   286.109   11.918 0.000000 11.91780 
1 1 1  -16   -9   18 o   30.569   9.7663   10.566   7.7258   0.0000   0.0000   10.566   7.7258  ?   ?    30.569   9.7663 0.000000 9.766307 
1 1 1  -16   -9   19 o  212.137   7.7416  519.529   37.585   0.0000   0.0000  519.529   37.585  ?   ?   212.137   7.7416 0.000000 7.741620 
1 1 1  -16   -9   20 o  165.909   7.1497  317.818   27.129   0.0000   0.0000  317.818   27.129  ?   ?   165.909   7.1497 0.000000 7.149723 
1 1 1  -16   -9   21 f  290.745   8.7323  978.408   58.136   0.0000   0.0000  978.408   58.136  ?   ?   290.745   8.7323 0.000000 8.732298 
1 1 1  -16   -9   22 o   72.342   7.4051   61.033   12.108   0.0000   0.0000   61.033   12.108  ?   ?    72.342   7.4051 0.000000 7.405115 
1 1 1  -16   -9   23 o  182.687   7.3298  386.208   30.635   0.0000   0.0000  386.208   30.635  ?   ?   182.687   7.3298 0.000000 7.329802 
1 1 1  -16   -9   24 o  132.098   7.0792  202.260   21.360   0.0000   0.0000  202.260   21.360  ?   ?   132.098   7.0792 0.000000 7.079236 
1 1 1  -16   -9   25 o  194.097   7.5251  437.403   33.420   0.0000   0.0000  437.403   33.420  ?   ?   194.097   7.5251 0.000000 7.525105 
1 1 1  -16   -9   26 o   84.955   14.275   88.911   26.817   0.0000   0.0000   88.911   26.817  ?   ?    84.955   14.275 0.000000 14.27517 
1 1 1  -16   -9   27 o   34.694   8.7278   14.666   6.9343   0.0000   0.0000   14.666   6.9343  ?   ?    34.694   8.7278 0.000000 8.727801 
1 1 1  -16   -9   28 o   63.479   7.7961   47.927   11.107   0.0000   0.0000   47.927   11.107  ?   ?    63.479   7.7961 0.000000 7.796074 
1 1 1  -16   -9   29 o   58.079   10.213   41.562   13.102   0.0000   0.0000   41.562   13.102  ?   ?    58.079   10.213 0.000000 10.21347 
1 1 1  -16   -9   31 o   44.444   12.989   25.868   14.063   0.0000   0.0000   25.868   14.063  ?   ?    44.444   12.989 0.000000 12.98908 
1 1 1  -16   -9   32 o   40.201   12.598   21.130   12.911   0.0000   0.0000   21.130   12.911  ?   ?    40.201   12.598 0.000000 12.59803 
1 1 1  -16   -9   33 o   26.263   10.421   5.8011   9.3494   0.0000   0.0000   5.8011   9.3494  ?   ?    26.263   10.421 0.000000 10.42054 
1 1 1  -16   -9   34 o  102.645   7.7395  128.526   18.078   0.0000   0.0000  128.526   18.078  ?   ?   102.645   7.7395 0.000000 7.739511 
1 1 1  -16   -9   35 o   35.828   10.600   17.057   9.3178   0.0000   0.0000   17.057   9.3178  ?   ?    35.828   10.600 0.000000 10.60042 
1 1 1  -16   -9   36 o   16.961   7.9539  -6.4286   7.8032   0.0000   0.0000  -6.4286   7.8032  ?   ?    16.961   7.9539 0.000000 7.953882 
1 1 1  -16   -9   37 o   38.129   16.739   16.945   28.129   0.0000   0.0000   16.945   28.129  ?   ?    38.129   16.739 0.000000 16.73883 
1 1 1  -16   -8    1 o  483.687   17.501  2692.32  193.730  2692.32  193.730   0.0000   0.0000  483.687   17.501  ?   ?  0.000000 17.50053 
1 1 1  -16   -8    2 o  619.668   21.387  4425.29  303.358  4425.29  303.358   0.0000   0.0000  619.668   21.387  ?   ?  0.000000 21.38692 
1 1 1  -16   -8    3 o  599.210   20.790  4138.21  285.152  4138.21  285.152   0.0000   0.0000  599.210   20.790  ?   ?  0.000000 20.79013 
1 1 1  -16   -8    4 o  546.305   13.596  3427.84  170.272  3373.43  240.169  3482.83  241.438  541.043   19.395  549.788   19.186 -8.745178 27.28108 
1 1 1  -16   -8    5 o  431.172   11.385  2135.81  112.431  2042.18  158.276  2231.17  159.737  421.082   16.428  440.234   15.854 -19.15195 22.83027 
1 1 1  -16   -8    6 o  951.492   22.146 10448.27  483.048 10075.94  682.284 10822.47  683.986  930.405   32.036  964.774   30.966 -34.36896 44.55579 
1 1 1  -16   -8    7 f  485.194   12.425  2706.94  138.089  2556.89  194.277  2860.15  196.314  470.712   18.037  498.027   17.221 -27.31497 24.93785 
1 1 1  -16   -8    8 o  618.089   15.070  4398.61  213.539  4192.79  300.707  4607.98  303.288  601.594   21.841  630.964   20.997 -29.36963 30.29656 
1 1 1  -16   -8    9 o  607.117   21.130  4275.00  293.638  4275.00  293.638   0.0000   0.0000  607.117   21.130  ?   ?  0.000000 21.13019 
1 1 1  -16   -8   10 o  176.373   7.6732  357.834   30.950  368.420   42.109  345.395   45.645  178.715   10.322  172.875   11.584 5.839966 15.51599 
1 1 1  -16   -8   11 o  469.467   17.568  2555.98  188.734   0.0000   0.0000  2555.98  188.734  ?   ?   469.467   17.568 0.000000 17.56766 
1 1 1  -16   -8   12 o  742.601   25.764  6492.97  437.934   0.0000   0.0000  6492.97  437.934  ?   ?   742.601   25.764 0.000000 25.76393 
1 1 1  -16   -8   13 o  371.876   15.117  1604.05  128.607   0.0000   0.0000  1604.05  128.607  ?   ?   371.876   15.117 0.000000 15.11733 
1 1 1  -16   -8   14 o  321.961   13.993  1202.33  103.029   0.0000   0.0000  1202.33  103.029  ?   ?   321.961   13.993 0.000000 13.99255 
1 1 1  -16   -8   15 o  402.179   11.047  1868.41  101.750   0.0000   0.0000  1868.41  101.750  ?   ?   402.179   11.047 0.000000 11.04661 
1 1 1  -16   -8   16 o  232.770   8.1811  624.516   43.588   0.0000   0.0000  624.516   43.588  ?   ?   232.770   8.1811 0.000000 8.181110 
1 1 1  -16   -8   17 o   58.244   7.7024   39.727   10.033   0.0000   0.0000   39.727   10.033  ?   ?    58.244   7.7024 0.000000 7.702445 
1 1 1  -16   -8   18 o  321.200   12.790  1200.83   93.987   0.0000   0.0000  1200.83   93.987  ?   ?   321.200   12.790 0.000000 12.78971 
1 1 1  -16   -8   19 o  233.303   10.635  631.805   56.730   0.0000   0.0000  631.805   56.730  ?   ?   233.303   10.635 0.000000 10.63509 
1 1 1  -16   -8   20 o  205.046   7.6962  485.541   36.112   0.0000   0.0000  485.541   36.112  ?   ?   205.046   7.6962 0.000000 7.696171 
1 1 1  -16   -8   21 o  185.595   7.4454  397.900   31.614   0.0000   0.0000  397.900   31.614  ?   ?   185.595   7.4454 0.000000 7.445437 
1 1 1  -16   -8   22 o   79.271   7.3779   73.133   13.254   0.0000   0.0000   73.133   13.254  ?   ?    79.271   7.3779 0.000000 7.377949 
1 1 1  -16   -8   23 o  202.631   7.8896  475.524   36.579   0.0000   0.0000  475.524   36.579  ?   ?   202.631   7.8896 0.000000 7.889576 
1 1 1  -16   -8   24 o  219.522   7.8677  558.558   39.530   0.0000   0.0000  558.558   39.530  ?   ?   219.522   7.8677 0.000000 7.867714 
1 1 1  -16   -8   25 o   62.317   7.9247   45.751   11.065   0.0000   0.0000   45.751   11.065  ?   ?    62.317   7.9247 0.000000 7.924726 
1 1 1  -16   -8   26 o   41.597   9.0982   20.983   8.4339   0.0000   0.0000   20.983   8.4339  ?   ?    41.597   9.0982 0.000000 9.098237 
1 1 1  -16   -8   27 o  131.184   13.213  209.347   39.194   0.0000   0.0000  209.347   39.194  ?   ?   131.184   13.213 0.000000 13.21268 
1 1 1  -16   -8   28 o  103.154   7.0792  124.787   16.639   0.0000   0.0000  124.787   16.639  ?   ?   103.154   7.0792 0.000000 7.079170 
1 1 1  -16   -8   29 o   73.475   7.2117   63.888   11.991   0.0000   0.0000   63.888   11.991  ?   ?    73.475   7.2117 0.000000 7.211691 
1 1 1  -16   -8   30 o   61.644   11.794   48.046   16.060   0.0000   0.0000   48.046   16.060  ?   ?    61.644   11.794 0.000000 11.79384 
1 1 1  -16   -8   31 o  129.248   9.5123  203.324   27.987   0.0000   0.0000  203.324   27.987  ?   ?   129.248   9.5123 0.000000 9.512330 
1 1 1  -16   -8   32 o   49.665   12.736   32.819   14.568   0.0000   0.0000   32.819   14.568  ?   ?    49.665   12.736 0.000000 12.73554 
1 1 1  -16   -8   33 o   97.404   7.6517  114.859   16.949   0.0000   0.0000  114.859   16.949  ?   ?    97.404   7.6517 0.000000 7.651657 
1 1 1  -16   -8   34 o   71.295   8.3475   62.788   13.385   0.0000   0.0000   62.788   13.385  ?   ?    71.295   8.3475 0.000000 8.347538 
1 1 1  -16   -8   35 o   62.274   9.5579   49.635   13.210   0.0000   0.0000   49.635   13.210  ?   ?    62.274   9.5579 0.000000 9.557889 
1 1 1  -16   -8   36 o   21.071   8.9790   1.4133   7.6261   0.0000   0.0000   1.4133   7.6261  ?   ?    21.071   8.9790 0.000000 8.979005 
1 1 1  -16   -8   37 o   27.301   10.413   8.2618   9.0509   0.0000   0.0000   8.2618   9.0509  ?   ?    27.301   10.413 0.000000 10.41323 
1 1 1  -16   -7    1 o  238.660   11.441  655.092   62.412  655.092   62.412   0.0000   0.0000  238.660   11.441  ?   ?  0.000000 11.44082 
1 1 1  -16   -7    2 o  738.179   24.922  6287.61  421.129  6287.61  421.129   0.0000   0.0000  738.179   24.922  ?   ?  0.000000 24.92169 
1 1 1  -16   -7    3 o  675.277   23.042  5259.35  356.174  5259.35  356.174   0.0000   0.0000  675.277   23.042  ?   ?  0.000000 23.04186 
1 1 1  -16   -7    4 o  407.866   15.455  1914.30  144.241  1914.30  144.241   0.0000   0.0000  407.866   15.455  ?   ?  0.000000 15.45463 
1 1 1  -16   -7    5 o  519.843   13.092  3105.72  155.892  3000.37  219.843  3212.26  221.090  510.221   18.828  528.033   18.292 -17.81229 26.25060 
1 1 1  -16   -7    6 o  630.542   15.339  4571.47  221.722  4539.11  312.913  4604.10  314.215  626.937   21.805  631.428   21.740 -4.491150 30.79094 
1 1 1  -16   -7    7 o  274.366   8.7192  864.734   54.772  838.202   76.526  892.600   78.427  269.814   12.405  278.458   12.316 -8.644073 17.48104 
1 1 1  -16   -7    8 o  408.222   15.516  1921.51  144.942  1921.51  144.942   0.0000   0.0000  408.222   15.516  ?   ?  0.000000 15.51641 
1 1 1  -16   -7    9 o  148.532   7.3148  253.797   24.830  253.094   33.775  254.624   36.629  148.091   10.008  148.453   10.838 -0.3623657 14.75155 
1 1 1  -16   -7   10 o  606.294   21.368  4271.12  296.530   0.0000   0.0000  4271.12  296.530  ?   ?   606.294   21.368 0.000000 21.36805 
1 1 1  -16   -7   11 o  440.494   11.659  2235.39  117.631  2247.84  164.813  2222.48  167.943  440.647   16.344  438.040   16.755 2.606537 23.40640 
1 1 1  -16   -7   12 o  145.891   7.5200  245.132   25.066  239.535   33.727  252.038   37.463  143.910   10.291  147.523   11.160 -3.613434 15.18092 
1 1 1  -16   -7   13 o  223.960   12.010  580.156   61.433   0.0000   0.0000  580.156   61.433  ?   ?   223.960   12.010 0.000000 12.00955 
1 1 1  -16   -7   14 f  129.208   12.023  194.359   35.202   0.0000   0.0000  194.359   35.202  ?   ?   129.208   12.023 0.000000 12.02251 
1 1 1  -16   -7   15 o  220.666   7.9307  560.802   40.053   0.0000   0.0000  560.802   40.053  ?   ?   220.666   7.9307 0.000000 7.930683 
1 1 1  -16   -7   16 o  239.041   8.2862  658.567   45.339   0.0000   0.0000  658.567   45.339  ?   ?   239.041   8.2862 0.000000 8.286183 
1 1 1  -16   -7   17 o   52.918   7.9873   32.960   9.3881   0.0000   0.0000   32.960   9.3881  ?   ?    52.918   7.9873 0.000000 7.987279 
1 1 1  -16   -7   18 o  252.532   8.3275  735.925   48.143   0.0000   0.0000  735.925   48.143  ?   ?   252.532   8.3275 0.000000 8.327489 
1 1 1  -16   -7   19 o  138.327   8.9106  221.803   28.106   0.0000   0.0000  221.803   28.106  ?   ?   138.327   8.9106 0.000000 8.910552 
1 1 1  -16   -7   20 o  216.165   10.259  542.410   50.695   0.0000   0.0000  542.410   50.695  ?   ?   216.165   10.259 0.000000 10.25942 
1 1 1  -16   -7   21 o  281.238   8.7417  914.960   56.292   0.0000   0.0000  914.960   56.292  ?   ?   281.238   8.7417 0.000000 8.741749 
1 1 1  -16   -7   22 o  235.963   8.2152  644.190   44.371   0.0000   0.0000  644.190   44.371  ?   ?   235.963   8.2152 0.000000 8.215188 
1 1 1  -16   -7   23 o  290.053   8.9329  975.855   59.327   0.0000   0.0000  975.855   59.327  ?   ?   290.053   8.9329 0.000000 8.932937 
1 1 1  -16   -7   24 o   75.195   7.2742   65.937   12.383   0.0000   0.0000   65.937   12.383  ?   ?    75.195   7.2742 0.000000 7.274183 
1 1 1  -16   -7   25 o  169.142   7.4458  331.952   28.800   0.0000   0.0000  331.952   28.800  ?   ?   169.142   7.4458 0.000000 7.445765 
1 1 1  -16   -7   26 o  139.936   7.2359  227.756   23.134   0.0000   0.0000  227.756   23.134  ?   ?   139.936   7.2359 0.000000 7.235909 
1 1 1  -16   -7   28 o   49.058   16.348   29.596   21.536   0.0000   0.0000   29.596   21.536  ?   ?    49.058   16.348 0.000000 16.34787 
1 1 1  -16   -7   30 f   95.151   7.1488  107.072   15.480   0.0000   0.0000  107.072   15.480  ?   ?    95.151   7.1488 0.000000 7.148796 
1 1 1  -16   -7   31 o   41.513   11.297   22.015   11.036   0.0000   0.0000   22.015   11.036  ?   ?    41.513   11.297 0.000000 11.29694 
1 1 1  -16   -7   32 o   76.423   10.559   73.334   18.005   0.0000   0.0000   73.334   18.005  ?   ?    76.423   10.559 0.000000 10.55914 
1 1 1  -16   -7   33 o   78.071   9.5461   76.019   16.730   0.0000   0.0000   76.019   16.730  ?   ?    78.071   9.5461 0.000000 9.546091 
1 1 1  -16   -7   34 o   51.695   10.029   34.316   11.456   0.0000   0.0000   34.316   11.456  ?   ?    51.695   10.029 0.000000 10.02875 
1 1 1  -16   -7   35 o   27.274   10.053   8.2270   8.2847   0.0000   0.0000   8.2270   8.2847  ?   ?    27.274   10.053 0.000000 10.05310 
1 1 1  -16   -7   36 o   84.637   8.3534   89.741   15.997   0.0000   0.0000   89.741   15.997  ?   ?    84.637   8.3534 0.000000 8.353393 
1 1 1  -16   -7   37 f   33.093   10.678   14.599   9.2186   0.0000   0.0000   14.599   9.2186  ?   ?    33.093   10.678 0.000000 10.67755 
1 1 1  -16   -6    1 o  102.499   6.9203  121.017   16.166  132.102   22.505  109.202   23.235  106.916   9.2737   96.984   10.625 9.932434 14.10259 
1 1 1  -16   -6    2 o  611.084   21.158  4301.95  295.949  4301.95  295.949   0.0000   0.0000  611.084   21.158  ?   ?  0.000000 21.15788 
1 1 1  -16   -6    3 o  653.845   22.417  4928.76  335.519  4928.76  335.519   0.0000   0.0000  653.845   22.417  ?   ?  0.000000 22.41743 
1 1 1  -16   -6    4 o  435.278   16.212  2180.50  161.488  2180.50  161.488   0.0000   0.0000  435.278   16.212  ?   ?  0.000000 16.21196 
1 1 1  -16   -6    5 o  582.733   14.334  3901.41  191.490  3734.27  270.172  4070.12  271.448  569.017   20.746  594.221   19.955 -25.20380 28.78585 
1 1 1  -16   -6    6 f  275.750   8.7028  873.282   54.945  826.438   77.087  921.657   78.337  267.950   12.585  283.040   12.101 -15.08987 17.45873 
1 1 1  -16   -6    7 o  144.753   10.011  241.678   33.015  241.678   33.015   0.0000   0.0000  144.753   10.011  ?   ?  0.000000 10.01071 
1 1 1  -16   -6    8 o  462.382   12.012  2458.66  127.216  2332.98  179.060  2586.76  180.773  449.583   17.407  473.570   16.677 -23.98734 24.10648 
1 1 1  -16   -6    9 o  472.063   17.466  2574.95  188.686   0.0000   0.0000  2574.95  188.686  ?   ?   472.063   17.466 0.000000 17.46586 
1 1 1  -16   -6   10 o  572.142   14.192  3772.12  186.139  3652.37  262.013  3894.14  264.486  561.044   20.406  579.496   19.939 -18.45209 28.52981 
1 1 1  -16   -6   11 o  492.112   12.629  2791.54  142.359  2720.04  199.919  2865.07  202.763  484.352   18.037  497.181   17.819 -12.82935 25.35402 
1 1 1  -16   -6   12 o  265.023   8.6650  808.148   52.574  798.743   73.008  818.277   75.769  262.993   12.142  266.145   12.453 -3.152069 17.39305 
1 1 1  -16   -6   13 o  308.044   9.3618  1092.68   66.034  1117.84   91.881  1065.81   94.968  310.932   12.918  303.435   13.688 7.497833 18.82119 
1 1 1  -16   -6   14 o  326.390   13.992  1234.79  104.450   0.0000   0.0000  1234.79  104.450  ?   ?   326.390   13.992 0.000000 13.99210 
1 1 1  -16   -6   15 o  245.767   12.353  699.751   69.376   0.0000   0.0000  699.751   69.376  ?   ?   245.767   12.353 0.000000 12.35333 
1 1 1  -16   -6   16 o  284.436   8.8758  932.690   57.804   0.0000   0.0000  932.690   57.804  ?   ?   284.436   8.8758 0.000000 8.875816 
1 1 1  -16   -6   17 o  307.402   9.1871  1090.52   64.669   0.0000   0.0000  1090.52   64.669  ?   ?   307.402   9.1871 0.000000 9.187099 
1 1 1  -16   -6   18 o  238.910   8.1728  658.483   44.695   0.0000   0.0000  658.483   44.695  ?   ?   238.910   8.1728 0.000000 8.172769 
1 1 1  -16   -6   19 o   33.327   9.5240   13.138   7.6395   0.0000   0.0000   13.138   7.6395  ?   ?    33.327   9.5240 0.000000 9.524034 
1 1 1  -16   -6   20 o  165.567   9.3208  317.830   35.235   0.0000   0.0000  317.830   35.235  ?   ?   165.567   9.3208 0.000000 9.320798 
1 1 1  -16   -6   21 o  136.956   8.8809  217.661   27.732   0.0000   0.0000  217.661   27.732  ?   ?   136.956   8.8809 0.000000 8.880867 
1 1 1  -16   -6   22 o  376.009   10.412  1642.47   89.663   0.0000   0.0000  1642.47   89.663  ?   ?   376.009   10.412 0.000000 10.41198 
1 1 1  -16   -6   23 o   28.888   9.4598   9.3061   7.2212   0.0000   0.0000   9.3061   7.2212  ?   ?    28.888   9.4598 0.000000 9.459820 
1 1 1  -16   -6   24 o  110.755   6.9887  142.191   17.654   0.0000   0.0000  142.191   17.654  ?   ?   110.755   6.9887 0.000000 6.988747 
1 1 1  -16   -6   25 o  248.485   8.4182  717.666   47.884   0.0000   0.0000  717.666   47.884  ?   ?   248.485   8.4182 0.000000 8.418181 
1 1 1  -16   -6   26 o  162.335   7.2027  306.170   26.738   0.0000   0.0000  306.170   26.738  ?   ?   162.335   7.2027 0.000000 7.202741 
1 1 1  -16   -6   27 o  105.220   7.0683  129.251   16.951   0.0000   0.0000  129.251   16.951  ?   ?   105.220   7.0683 0.000000 7.068255 
1 1 1  -16   -6   28 f   62.419   15.517   50.151   22.108   0.0000   0.0000   50.151   22.108  ?   ?    62.419   15.517 0.000000 15.51658 
1 1 1  -16   -6   29 o   47.026   15.441   27.608   19.233   0.0000   0.0000   27.608   19.233  ?   ?    47.026   15.441 0.000000 15.44060 
1 1 1  -16   -6   30 o   33.287   8.7089   13.662   6.7208   0.0000   0.0000   13.662   6.7208  ?   ?    33.287   8.7089 0.000000 8.708891 
1 1 1  -16   -6   31 o   61.756   7.4226   45.720   10.298   0.0000   0.0000   45.720   10.298  ?   ?    61.756   7.4226 0.000000 7.422581 
1 1 1  -16   -6   32 o   60.327   9.5333   45.227   12.747   0.0000   0.0000   45.227   12.747  ?   ?    60.327   9.5333 0.000000 9.533338 
1 1 1  -16   -6   33 o   76.513   9.8745   73.279   16.917   0.0000   0.0000   73.279   16.917  ?   ?    76.513   9.8745 0.000000 9.874531 
1 1 1  -16   -6   34 o   50.736   9.5876   32.720   10.743   0.0000   0.0000   32.720   10.743  ?   ?    50.736   9.5876 0.000000 9.587579 
1 1 1  -16   -6   35 o   36.820   10.703   17.877   9.5712   0.0000   0.0000   17.877   9.5712  ?   ?    36.820   10.703 0.000000 10.70298 
1 1 1  -16   -6   36 o   32.678   11.158   13.789   10.032   0.0000   0.0000   13.789   10.032  ?   ?    32.678   11.158 0.000000 11.15782 
1 1 1  -16   -6   37 o   24.240   9.5398   5.4133   7.7778   0.0000   0.0000   5.4133   7.7778  ?   ?    24.240   9.5398 0.000000 9.539758 
1 1 1  -16   -5    1 o  324.693   9.4388  1210.29   70.182  1231.59   99.160  1188.91   99.345  327.297   13.243  321.546   13.507 5.751221 18.91646 
1 1 1  -16   -5    2 o  467.931   12.073  2514.52  129.399  2398.73  182.836  2630.72  183.159  456.540   17.502  478.218   16.733 -21.67816 24.21391 
1 1 1  -16   -5    3 o  570.103   19.985  3743.40  260.785  3743.40  260.785   0.0000   0.0000  570.103   19.985  ?   ?  0.000000 19.98493 
1 1 1  -16   -5    4 o  290.739   12.601  972.227   83.787  972.227   83.787   0.0000   0.0000  290.739   12.601  ?   ?  0.000000 12.60102 
1 1 1  -16   -5    5 o  302.364   12.869  1051.74   88.997  1051.74   88.997   0.0000   0.0000  302.364   12.869  ?   ?  0.000000 12.86883 
1 1 1  -16   -5    6 o  309.307   13.033  1100.87   92.205  1100.87   92.205   0.0000   0.0000  309.307   13.033  ?   ?  0.000000 13.03281 
1 1 1  -16   -5    7 o  134.013   7.1428  206.595   21.865  178.918   30.296  236.681   31.587  124.372   10.731  143.273   9.6739 -18.90090 14.44756 
1 1 1  -16   -5    8 o  208.557   7.8181  499.799   37.313  502.084   52.125  497.399   53.435  208.787   10.928  207.777   11.261 1.010056 15.69174 
1 1 1  -16   -5    9 o  159.834   7.3288  293.779   26.782  291.892   37.203  295.809   38.586  159.070   10.257  160.107   10.572 -1.036514 14.72994 
1 1 1  -16   -5   10 o  233.005   8.1842  624.143   43.648  577.063   60.706  674.533   62.803  223.656   11.883  241.919   11.356 -18.26364 16.43651 
1 1 1  -16   -5   11 o  343.179   9.8751  1355.07   77.609  1274.33  108.531  1439.56  111.022  332.093   14.289  353.106   13.741 -21.01361 19.82458 
1 1 1  -16   -5   12 o  441.920   11.694  2251.02  118.370  2219.91  165.993  2283.22  168.844  437.627   16.576  443.817   16.625 -6.190277 23.47614 
1 1 1  -16   -5   13 o  312.278   9.4756  1122.93   67.756  1242.98   94.648  996.732   97.039  327.993   12.611  293.273   14.478 34.71954 19.20069 
1 1 1  -16   -5   14 o  267.676   12.680  829.298   77.590   0.0000   0.0000  829.298   77.590  ?   ?   267.676   12.680 0.000000 12.68035 
1 1 1  -16   -5   15 o  157.499   11.102  287.568   39.829   0.0000   0.0000  287.568   39.829  ?   ?   157.499   11.102 0.000000 11.10232 
1 1 1  -16   -5   16 o  131.536   11.365  201.295   33.933   0.0000   0.0000  201.295   33.933  ?   ?   131.536   11.365 0.000000 11.36472 
1 1 1  -16   -5   17 o  100.203   6.9428  116.016   15.850   0.0000   0.0000  116.016   15.850  ?   ?   100.203   6.9428 0.000000 6.942796 
1 1 1  -16   -5   18 o  183.755   7.4222  389.317   31.201   0.0000   0.0000  389.317   31.201  ?   ?   183.755   7.4222 0.000000 7.422163 
1 1 1  -16   -5   19 o  140.773   6.9979  228.658   22.512   0.0000   0.0000  228.658   22.512  ?   ?   140.773   6.9979 0.000000 6.997909 
1 1 1  -16   -5   20 o  206.408   7.6466  491.693   36.120   0.0000   0.0000  491.693   36.120  ?   ?   206.408   7.6466 0.000000 7.646635 
1 1 1  -16   -5   21 o  212.787   10.209  525.692   49.655   0.0000   0.0000  525.692   49.655  ?   ?   212.787   10.209 0.000000 10.20919 
1 1 1  -16   -5   22 o  135.783   8.8580  214.114   27.422   0.0000   0.0000  214.114   27.422  ?   ?   135.783   8.8580 0.000000 8.858049 
1 1 1  -16   -5   23 o  187.328   7.5943  405.904   32.545   0.0000   0.0000  405.904   32.545  ?   ?   187.328   7.5943 0.000000 7.594273 
1 1 1  -16   -5   24 o  179.523   7.3907  373.013   30.351   0.0000   0.0000  373.013   30.351  ?   ?   179.523   7.3907 0.000000 7.390731 
1 1 1  -16   -5   25 o  188.052   7.4230  409.949   31.938   0.0000   0.0000  409.949   31.938  ?   ?   188.052   7.4230 0.000000 7.423032 
1 1 1  -16   -5   26 o  189.948   7.6919  419.621   33.425   0.0000   0.0000  419.621   33.425  ?   ?   189.948   7.6919 0.000000 7.691886 
1 1 1  -16   -5   27 o  170.641   12.633  350.173   49.067   0.0000   0.0000  350.173   49.067  ?   ?   170.641   12.633 0.000000 12.63269 
1 1 1  -16   -5   28 o   15.539   6.8042  -0.9942   4.6213   0.0000   0.0000  -0.9942   4.6213  ?   ?    15.539   6.8042 0.000000 6.804168 
1 1 1  -16   -5   29 o   90.254   14.554  103.367   29.088   0.0000   0.0000  103.367   29.088  ?   ?    90.254   14.554 0.000000 14.55398 
1 1 1  -16   -5   30 o   67.307   16.346   60.692   24.967   0.0000   0.0000   60.692   24.967  ?   ?    67.307   16.346 0.000000 16.34571 
1 1 1  -16   -5   31 o   32.172   8.9004   12.799   6.7858   0.0000   0.0000   12.799   6.7858  ?   ?    32.172   8.9004 0.000000 8.900352 
1 1 1  -16   -5   32 o   89.559   7.4578   96.009   15.173   0.0000   0.0000   96.009   15.173  ?   ?    89.559   7.4578 0.000000 7.457793 
1 1 1  -16   -5   33 o   42.426   10.130   23.088   9.7160   0.0000   0.0000   23.088   9.7160  ?   ?    42.426   10.130 0.000000 10.13009 
1 1 1  -16   -5   34 o   26.767   10.148   7.1319   8.5637   0.0000   0.0000   7.1319   8.5637  ?   ?    26.767   10.148 0.000000 10.14804 
1 1 1  -16   -5   35 o   40.974   10.951   22.309   10.483   0.0000   0.0000   22.309   10.483  ?   ?    40.974   10.951 0.000000 10.95087 
1 1 1  -16   -5   36 o   71.421   8.7618   64.292   14.045   0.0000   0.0000   64.292   14.045  ?   ?    71.421   8.7618 0.000000 8.761799 
1 1 1  -16   -5   37 o   14.696   7.0068  -7.6180   6.5468   0.0000   0.0000  -7.6180   6.5468  ?   ?    14.696   7.0068 0.000000 7.006781 
1 1 1  -16   -4    1 o  1171.81   26.924 15828.45  723.265 15439.59  1022.76 16217.45  1022.94  1153.23   38.741  1182.31   37.790 -29.08533 54.12009 
1 1 1  -16   -4    2 f  765.344   18.128  6732.29  318.066  7163.63  449.777  6300.82  449.849  788.141   24.925  738.787   26.605 49.35480 36.45656 
1 1 1  -16   -4    3 o  324.158   13.398  1208.40   99.352  1208.40   99.352   0.0000   0.0000  324.158   13.398  ?   ?  0.000000 13.39849 
1 1 1  -16   -4    4 o  807.439   27.068  7534.46  500.322  7534.46  500.322   0.0000   0.0000  807.439   27.068  ?   ?  0.000000 27.06793 
1 1 1  -16   -4    5 o  409.567   15.564  1930.57  145.869  1930.57  145.869   0.0000   0.0000  409.567   15.564  ?   ?  0.000000 15.56434 
1 1 1  -16   -4    6 o  476.186   17.375  2612.24  189.357  2612.24  189.357   0.0000   0.0000  476.186   17.375  ?   ?  0.000000 17.37537 
1 1 1  -16   -4    7 o  140.041   7.1702  225.548   22.942  197.538   31.861  255.713   33.063  130.731   10.725  148.943   9.7367 -18.21207 14.48568 
1 1 1  -16   -4    8 o  528.162   18.981  3221.80  229.450   0.0000   0.0000  3221.80  229.450  ?   ?   528.162   18.981 0.000000 18.98141 
1 1 1  -16   -4    9 o  366.474   10.282  1544.10   86.295  1554.21  121.329  1533.75  122.764  367.132   14.444  364.663   14.715 2.469452 20.61985 
1 1 1  -16   -4   10 f  299.487   9.1692  1031.24   62.877  1030.27   88.261  1032.25   89.598  298.894   12.912  299.155   13.097 -0.2615356 18.39097 
1 1 1  -16   -4   11 f  368.466   10.350  1562.45   87.341  1555.94  122.725  1569.14  124.329  366.966   14.618  368.496   14.748 -1.529785 20.76453 
1 1 1  -16   -4   12 o  219.630   8.0482  554.908   40.453  532.624   56.125  579.002   58.360  214.768   11.441  223.954   11.405 -9.185257 16.15437 
1 1 1  -16   -4   13 o  290.036   9.0729  968.373   60.251  975.015   83.970  961.324   86.502  290.445   12.642  288.302   13.123 2.142853 18.22122 
1 1 1  -16   -4   14 o  318.134   9.5722  1166.04   69.731  1174.20   97.217  1157.39  100.076  318.483   13.345  316.072   13.845 2.411316 19.22963 
1 1 1  -16   -4   15 o  194.979   11.472  440.207   51.051   0.0000   0.0000  440.207   51.051  ?   ?   194.979   11.472 0.000000 11.47194 
1 1 1  -16   -4   16 o  120.049   11.122  167.781   30.261   0.0000   0.0000  167.781   30.261  ?   ?   120.049   11.122 0.000000 11.12230 
1 1 1  -16   -4   17 o  155.020   11.398  279.318   40.224   0.0000   0.0000  279.318   40.224  ?   ?   155.020   11.398 0.000000 11.39841 
1 1 1  -16   -4   18 o  216.803   10.475  544.496   51.907   0.0000   0.0000  544.496   51.907  ?   ?   216.803   10.475 0.000000 10.47484 
1 1 1  -16   -4   19 o  204.479   7.7195  482.329   36.121   0.0000   0.0000  482.329   36.121  ?   ?   204.479   7.7195 0.000000 7.719480 
1 1 1  -16   -4   20 o  320.677   9.5087  1189.52   69.824   0.0000   0.0000  1189.52   69.824  ?   ?   320.677   9.5087 0.000000 9.508672 
1 1 1  -16   -4   21 o  160.228   7.1471  296.357   26.186   0.0000   0.0000  296.357   26.186  ?   ?   160.228   7.1471 0.000000 7.147134 
1 1 1  -16   -4   22 o  256.602   11.195  766.768   65.696   0.0000   0.0000  766.768   65.696  ?   ?   256.602   11.195 0.000000 11.19508 
1 1 1  -16   -4   23 o  105.202   8.6690  128.911   20.722   0.0000   0.0000  128.911   20.722  ?   ?   105.202   8.6690 0.000000 8.669022 
1 1 1  -16   -4   24 o  247.964   8.1839  712.422   46.457   0.0000   0.0000  712.422   46.457  ?   ?   247.964   8.1839 0.000000 8.183913 
1 1 1  -16   -4   25 o   14.658   6.7264  -3.7203   5.1383   0.0000   0.0000  -3.7203   5.1383  ?   ?    14.658   6.7264 0.000000 6.726399 
1 1 1  -16   -4   26 o   96.531   6.9765  108.483   15.334   0.0000   0.0000  108.483   15.334  ?   ?    96.531   6.9765 0.000000 6.976528 
1 1 1  -16   -4   27 o   78.281   8.4202   72.374   14.873   0.0000   0.0000   72.374   14.873  ?   ?    78.281   8.4202 0.000000 8.420179 
1 1 1  -16   -4   28 o   93.637   7.0034  102.688   14.925   0.0000   0.0000  102.688   14.925  ?   ?    93.637   7.0034 0.000000 7.003443 
1 1 1  -16   -4   29 o   89.746   7.0520   94.724   14.392   0.0000   0.0000   94.724   14.392  ?   ?    89.746   7.0520 0.000000 7.051985 
1 1 1  -16   -4   30 o  105.045   13.999  140.059   32.872   0.0000   0.0000  140.059   32.872  ?   ?   105.045   13.999 0.000000 13.99887 
1 1 1  -16   -4   31 o   64.277   16.429   56.504   24.297   0.0000   0.0000   56.504   24.297  ?   ?    64.277   16.429 0.000000 16.42894 
1 1 1  -16   -4   32 o   72.445   8.2458   63.580   13.451   0.0000   0.0000   63.580   13.451  ?   ?    72.445   8.2458 0.000000 8.245817 
1 1 1  -16   -4   33 o   60.623   8.9481   45.473   12.062   0.0000   0.0000   45.473   12.062  ?   ?    60.623   8.9481 0.000000 8.948133 
1 1 1  -16   -4   34 o   24.471   9.7973   4.4853   8.3383   0.0000   0.0000   4.4853   8.3383  ?   ?    24.471   9.7973 0.000000 9.797295 
1 1 1  -16   -4   35 o   24.950   10.220   4.1653   9.3119   0.0000   0.0000   4.1653   9.3119  ?   ?    24.950   10.220 0.000000 10.21976 
1 1 1  -16   -4   36 o   62.364   8.8660   49.181   12.319   0.0000   0.0000   49.181   12.319  ?   ?    62.364   8.8660 0.000000 8.865976 
1 1 1  -16   -4   37 o   31.760   10.585   12.970   9.0280   0.0000   0.0000   12.970   9.0280  ?   ?    31.760   10.585 0.000000 10.58465 
1 1 1  -16   -3    1 o  334.839   9.6535  1287.10   74.023  1435.84  104.668  1138.28  104.700  353.467   12.939  314.538   14.560 38.92902 19.47825 
1 1 1  -16   -3    2 f  587.493   14.445  3962.92  194.540  4199.21  275.046  3726.38  275.195  603.969   19.892  568.748   21.144 35.22070 29.03021 
1 1 1  -16   -3    3 o  742.485   17.653  6336.22  300.466  6303.05  424.805  6369.43  425.043  739.091   25.109  743.000   24.990 -3.908875 35.42508 
1 1 1  -16   -3    4 o  613.021   21.264  4331.40  298.375  4331.40  298.375   0.0000   0.0000  613.021   21.264  ?   ?  0.000000 21.26405 
1 1 1  -16   -3    5 o  390.290   15.082  1752.91  134.686  1752.91  134.686   0.0000   0.0000  390.290   15.082  ?   ?  0.000000 15.08180 
1 1 1  -16   -3    6 o  425.419   16.012  2083.96  155.882  2083.96  155.882   0.0000   0.0000  425.419   16.012  ?   ?  0.000000 16.01235 
1 1 1  -16   -3    8 o  780.893   18.554  7032.15  332.139  7112.92  469.128  6950.96  470.306  782.600   26.186  773.483   26.563 9.117126 37.29984 
1 1 1  -16   -3    9 o  387.866   10.679  1729.89   94.863  1773.65  133.554  1685.33  134.767  392.161   14.883  382.172   15.414 9.989258 21.42637 
1 1 1  -16   -3   10 o   58.072   7.9761   39.441   10.338   61.332   13.903   12.363   15.462   72.587   8.5166   37.143   13.726 35.44428 16.15369 
1 1 1  -16   -3   11 o  217.052   8.0380  541.794   39.926  544.108   55.655  539.340   57.310  217.178   11.217  216.173   11.607 1.005219 16.14121 
1 1 1  -16   -3   12 o  266.237   8.7236  815.495   53.171  830.362   74.293  799.884   76.130  268.196   12.115  263.132   12.658 5.064392 17.52122 
1 1 1  -16   -3   13 o  106.776   7.3257  131.575   17.823  120.561   24.143  144.767   26.422  101.800   10.496  111.658   10.444 -9.857262 14.80626 
1 1 1  -16   -3   14 o  115.645   7.4089  154.302   19.538  155.932   26.771  152.444   28.580  115.923   10.177  114.487   11.026 1.436371 15.00469 
1 1 1  -16   -3   15 o  203.508   7.9278  476.951   36.915  465.055   50.960  490.086   53.547  200.491   11.131  205.787   11.395 -5.295853 15.92969 
1 1 1  -16   -3   16 o  328.336   14.156  1252.30  106.299   0.0000   0.0000  1252.30  106.299  ?   ?   328.336   14.156 0.000000 14.15583 
1 1 1  -16   -3   17 o  145.467   11.339  246.059   37.516   0.0000   0.0000  246.059   37.516  ?   ?   145.467   11.339 0.000000 11.33934 
1 1 1  -16   -3   18 o  124.325   11.285  180.279   31.814   0.0000   0.0000  180.279   31.814  ?   ?   124.325   11.285 0.000000 11.28527 
1 1 1  -16   -3   19 o  257.820   8.4788  767.236   50.045   0.0000   0.0000  767.236   50.045  ?   ?   257.820   8.4788 0.000000 8.478804 
1 1 1  -16   -3   20 o  350.354   10.023  1420.82   80.422   0.0000   0.0000  1420.82   80.422  ?   ?   350.354   10.023 0.000000 10.02337 
1 1 1  -16   -3   21 o  294.448   9.0073  1002.65   60.728   0.0000   0.0000  1002.65   60.728  ?   ?   294.448   9.0073 0.000000 9.007285 
1 1 1  -16   -3   22 o  212.962   7.8382  524.078   38.201   0.0000   0.0000  524.078   38.201  ?   ?   212.962   7.8382 0.000000 7.838196 
1 1 1  -16   -3   23 o   78.502   8.5851   72.111   15.198   0.0000   0.0000   72.111   15.198  ?   ?    78.502   8.5851 0.000000 8.585083 
1 1 1  -16   -3   24 o   92.719   8.6364  100.438   18.146   0.0000   0.0000  100.438   18.146  ?   ?    92.719   8.6364 0.000000 8.636410 
1 1 1  -16   -3   25 o   55.209   8.0206   36.039   9.8545   0.0000   0.0000   36.039   9.8545  ?   ?    55.209   8.0206 0.000000 8.020594 
1 1 1  -16   -3   27 o  186.622   7.5465  406.034   32.219   0.0000   0.0000  406.034   32.219  ?   ?   186.622   7.5465 0.000000 7.546525 
1 1 1  -16   -3   28 o  160.059   7.3646  299.496   26.950   0.0000   0.0000  299.496   26.950  ?   ?   160.059   7.3646 0.000000 7.364574 
1 1 1  -16   -3   29 o   57.892   7.6527   39.943   9.9078   0.0000   0.0000   39.943   9.9078  ?   ?    57.892   7.6527 0.000000 7.652673 
1 1 1  -16   -3   30 o   58.712   7.4297   41.129   9.7763   0.0000   0.0000   41.129   9.7763  ?   ?    58.712   7.4297 0.000000 7.429712 
1 1 1  -16   -3   31 o   81.721   16.799   90.724   30.419   0.0000   0.0000   90.724   30.419  ?   ?    81.721   16.799 0.000000 16.79914 
1 1 1  -16   -3   33 o   48.960   9.9555   30.386   10.793   0.0000   0.0000   30.386   10.793  ?   ?    48.960   9.9555 0.000000 9.955492 
1 1 1  -16   -3   34 o   35.734   10.517   16.371   9.1913   0.0000   0.0000   16.371   9.1913  ?   ?    35.734   10.517 0.000000 10.51670 
1 1 1  -16   -3   35 o   18.526   8.4583  -4.0955   7.9893   0.0000   0.0000  -4.0955   7.9893  ?   ?    18.526   8.4583 0.000000 8.458336 
1 1 1  -16   -3   36 o   25.497   10.239   5.3463   9.1358   0.0000   0.0000   5.3463   9.1358  ?   ?    25.497   10.239 0.000000 10.23897 
1 1 1  -16   -3   37 o   42.599   10.782   24.357   10.537   0.0000   0.0000   24.357   10.537  ?   ?    42.599   10.782 0.000000 10.78219 
1 1 1  -16   -2    1 o  294.933   9.0034  998.594   60.802  992.514   85.976  1004.68   85.998  293.800   12.796  295.603   12.720 -1.803406 18.04278 
1 1 1  -16   -2    2 o  742.619   17.658  6337.26  300.621  6189.93  424.964  6484.83  425.320  732.524   25.345  749.895   24.775 -17.37134 35.44216 
1 1 1  -16   -2    3 o  459.217   16.909  2426.48  177.701  2426.48  177.701   0.0000   0.0000  459.217   16.909  ?   ?  0.000000 16.90887 
1 1 1  -16   -2    4 f  877.923   29.247  8917.40  587.809  8917.40  587.809   0.0000   0.0000  877.923   29.247  ?   ?  0.000000 29.24743 
1 1 1  -16   -2    5 o   89.940   10.070   93.981   20.406   93.981   20.406   0.0000   0.0000   89.940   10.070  ?   ?  0.000000 10.06967 
1 1 1  -16   -2    7 o  694.569   23.755  5582.16  377.681  5582.16  377.681   0.0000   0.0000  694.569   23.755  ?   ?  0.000000 23.75470 
1 1 1  -16   -2    8 o  162.531   7.3551  303.703   27.334  261.138   38.147  348.617   39.185  150.361   11.146  173.967   9.8659 -23.60599 14.88529 
1 1 1  -16   -2    9 o  401.150   10.926  1850.65  100.387  1951.87  141.480  1748.01  142.463  411.384   15.027  389.114   16.005 22.27051 21.95395 
1 1 1  -16   -2   10 o  341.559   9.8938  1341.70   77.388  1266.44  108.630  1419.26  110.274  331.216   14.341  350.765   13.740 -19.54883 19.86083 
1 1 1  -16   -2   11 o  445.148   11.792  2282.46  120.232  2314.55  169.277  2249.78  170.801  447.218   16.540  440.807   16.934 6.410858 23.67089 
1 1 1  -16   -2   12 o  174.070   7.6137  348.675   30.309  339.400   42.023  358.731   43.755  171.398   10.749  176.213   10.885 -4.815048 15.29780 
1 1 1  -16   -2   13 o  526.978   19.230  3234.41  231.928   0.0000   0.0000  3234.41  231.928  ?   ?   526.978   19.230 0.000000 19.23049 
1 1 1  -16   -2   14 o  412.525   11.193  1963.06  105.753  1827.32  148.284  2103.56  150.863  396.565   16.346  425.823   15.480 -29.25739 22.51291 
1 1 1  -16   -2   15 o  328.683   9.7568  1245.33   73.435  1193.71  102.401  1299.98  105.367  320.842   13.956  334.899   13.754 -14.05753 19.59407 
1 1 1  -16   -2   16 o  118.616   7.4841  162.430   20.247  174.445   27.736  148.723   29.625  122.619   9.9525  112.887   11.613 9.731575 15.29426 
1 1 1  -16   -2   17 o  171.550   11.316  341.601   44.253   0.0000   0.0000  341.601   44.253  ?   ?   171.550   11.316 0.000000 11.31588 
1 1 1  -16   -2   18 o  112.368   11.658  147.697   29.595   0.0000   0.0000  147.697   29.595  ?   ?   112.368   11.658 0.000000 11.65810 
1 1 1  -16   -2   19 o  437.046   17.142  2244.91  171.412   0.0000   0.0000  2244.91  171.412  ?   ?   437.046   17.142 0.000000 17.14190 
1 1 1  -16   -2   20 o  104.629   7.0460  126.593   16.802   0.0000   0.0000  126.593   16.802  ?   ?   104.629   7.0460 0.000000 7.046024 
1 1 1  -16   -2   21 o  124.365   7.0307  178.696   19.963   0.0000   0.0000  178.696   19.963  ?   ?   124.365   7.0307 0.000000 7.030734 
1 1 1  -16   -2   22 o   47.690   8.4769   27.045   8.9280   0.0000   0.0000   27.045   8.9280  ?   ?    47.690   8.4769 0.000000 8.476884 
1 1 1  -16   -2   23 o  105.050   6.9509  127.788   16.645   0.0000   0.0000  127.788   16.645  ?   ?   105.050   6.9509 0.000000 6.950922 
1 1 1  -16   -2   24 o  134.492   8.8331  210.544   27.083   0.0000   0.0000  210.544   27.083  ?   ?   134.492   8.8331 0.000000 8.833079 
1 1 1  -16   -2   26 o  109.332   7.0555  139.051   17.589   0.0000   0.0000  139.051   17.589  ?   ?   109.332   7.0555 0.000000 7.055463 
1 1 1  -16   -2   27 o   72.392   7.3158   61.536   11.974   0.0000   0.0000   61.536   11.974  ?   ?    72.392   7.3158 0.000000 7.315800 
1 1 1  -16   -2   28 o  137.973   7.2003  222.487   22.695   0.0000   0.0000  222.487   22.695  ?   ?   137.973   7.2003 0.000000 7.200314 
1 1 1  -16   -2   29 o   81.500   7.0037   78.147   12.959   0.0000   0.0000   78.147   12.959  ?   ?    81.500   7.0037 0.000000 7.003685 
1 1 1  -16   -2   30 o   32.129   10.337   12.248   8.6434   0.0000   0.0000   12.248   8.6434  ?   ?    32.129   10.337 0.000000 10.33661 
1 1 1  -16   -2   31 o   63.760   8.2254   49.045   11.743   0.0000   0.0000   49.045   11.743  ?   ?    63.760   8.2254 0.000000 8.225369 
1 1 1  -16   -2   32 o  149.940   14.401  294.049   48.894   0.0000   0.0000  294.049   48.894  ?   ?   149.940   14.401 0.000000 14.40137 
1 1 1  -16   -2   33 o   69.278   18.090   70.510   29.035   0.0000   0.0000   70.510   29.035  ?   ?    69.278   18.090 0.000000 18.08979 
1 1 1  -16   -2   34 o   86.269   7.9586   90.304   15.562   0.0000   0.0000   90.304   15.562  ?   ?    86.269   7.9586 0.000000 7.958572 
1 1 1  -16   -2   35 o   22.789   9.2593   3.4418   7.5693   0.0000   0.0000   3.4418   7.5693  ?   ?    22.789   9.2593 0.000000 9.259348 
1 1 1  -16   -2   36 o   46.123   10.473   28.080   10.820   0.0000   0.0000   28.080   10.820  ?   ?    46.123   10.473 0.000000 10.47286 
1 1 1  -16   -1    1 o  442.040   11.608  2243.57  117.526  2273.55  166.366  2213.71  166.048  444.612   16.350  438.697   16.540 5.915436 23.25764 
1 1 1  -16   -1    2 o  507.130   18.254  2959.67  211.875  2959.67  211.875   0.0000   0.0000  507.130   18.254  ?   ?  0.000000 18.25449 
1 1 1  -16   -1    3 o  1119.21   25.813 14442.62  662.301 15004.25  936.497 13880.67  936.772  1137.07   35.972  1093.07   37.440 44.00671 51.92023 
1 1 1  -16   -1    4 o  375.117   10.397  1615.83   89.319  1542.46  126.049  1689.82  126.584  366.122   15.050  383.297   14.432 -17.17593 20.85146 
1 1 1  -16   -1    6 o  966.177   32.109 10852.22  710.198 10852.22  710.198   0.0000   0.0000  966.177   32.109  ?   ?  0.000000 32.10905 
1 1 1  -16   -1    7 f  564.164   19.931  3674.76  257.366  3674.76  257.366   0.0000   0.0000  564.164   19.931  ?   ?  0.000000 19.93106 
1 1 1  -16   -1    8 o  154.347   10.251  274.793   36.066  274.793   36.066   0.0000   0.0000  154.347   10.251  ?   ?  0.000000 10.25092 
1 1 1  -16   -1    9 o  461.538   12.053  2451.15  127.414  2386.45  179.689  2516.58  180.698  454.470   17.279  466.791   16.914 -12.32034 24.17930 
1 1 1  -16   -1   10 o  471.025   12.268  2554.79  132.358  2590.03  186.661  2519.16  187.707  473.212   17.236  466.600   17.580 6.612396 24.61937 
1 1 1  -16   -1   11 o  436.010   11.618  2189.56  116.023  2125.65  163.536  2254.33  164.633  428.500   16.680  441.396   16.298 -12.89621 23.32052 
1 1 1  -16   -1   12 o  420.525   11.356  2037.66  109.379  1995.71  154.029  2080.34  155.350  415.041   16.220  423.818   16.018 -8.776520 22.79630 
1 1 1  -16   -1   13 o  170.067   7.6563  332.971   29.773  328.895   41.159  337.445   43.121  168.670   10.700  170.806   11.072 -2.136017 15.39733 
1 1 1  -16   -1   14 o  184.780   7.8116  393.132   33.015  384.049   45.690  403.056   47.759  182.225   10.989  186.662   11.213 -4.436661 15.69944 
1 1 1  -16   -1   15 f  126.488   7.3800  184.509   21.307  149.831   29.113  224.505   31.266  113.409   11.351  139.268   9.8568 -25.85924 15.03297 
1 1 1  -16   -1   16 o  188.791   7.8331  410.694   33.828  389.221   46.644  434.519   49.131  183.280   11.154  193.696   11.111 -10.41594 15.74426 
1 1 1  -16   -1   17 o   41.452   10.046   20.616   9.4452   14.453   12.168   29.958   14.981   36.528   12.290   49.929   12.973 -13.40084 17.87007 
1 1 1  -16   -1   18 o   93.256   11.667  102.193   24.398   0.0000   0.0000  102.193   24.398  ?   ?    93.256   11.667 0.000000 11.66700 
1 1 1  -16   -1   19 o  194.576   11.874  440.458   52.712   0.0000   0.0000  440.458   52.712  ?   ?   194.576   11.874 0.000000 11.87394 
1 1 1  -16   -1   20 o  282.584   13.413  931.631   86.640   0.0000   0.0000  931.631   86.640  ?   ?   282.584   13.413 0.000000 13.41262 
1 1 1  -16   -1   21 o  114.647   6.9955  151.925   18.298   0.0000   0.0000  151.925   18.298  ?   ?   114.647   6.9955 0.000000 6.995450 
1 1 1  -16   -1   22 o  203.565   12.202  484.334   56.679   0.0000   0.0000  484.334   56.679  ?   ?   203.565   12.202 0.000000 12.20173 
1 1 1  -16   -1   23 o  318.162   14.503  1192.18  105.502   0.0000   0.0000  1192.18  105.502  ?   ?   318.162   14.503 0.000000 14.50300 
1 1 1  -16   -1   25 o  428.052   16.043  2197.88  157.152   0.0000   0.0000  2197.88  157.152  ?   ?   428.052   16.043 0.000000 16.04329 
1 1 1  -16   -1   26 o  137.926   8.8122  222.611   27.718   0.0000   0.0000  222.611   27.718  ?   ?   137.926   8.8122 0.000000 8.812227 
1 1 1  -16   -1   27 o  105.443   6.9220  129.643   16.639   0.0000   0.0000  129.643   16.639  ?   ?   105.443   6.9220 0.000000 6.921954 
1 1 1  -16   -1   28 o   65.043   7.3303   49.938   10.740   0.0000   0.0000   49.938   10.740  ?   ?    65.043   7.3303 0.000000 7.330254 
1 1 1  -16   -1   29 o   87.381   7.0755   89.791   14.052   0.0000   0.0000   89.791   14.052  ?   ?    87.381   7.0755 0.000000 7.075547 
1 1 1  -16   -1   30 o  134.388   7.3798  212.829   22.648   0.0000   0.0000  212.829   22.648  ?   ?   134.388   7.3798 0.000000 7.379752 
1 1 1  -16   -1   31 o  119.235   7.4765  168.589   20.334   0.0000   0.0000  168.589   20.334  ?   ?   119.235   7.4765 0.000000 7.476534 
1 1 1  -16   -1   32 o  120.228   7.4606  172.206   20.461   0.0000   0.0000  172.206   20.461  ?   ?   120.228   7.4606 0.000000 7.460610 
1 1 1  -16   -1   34 o   32.920   14.554   0.8467   21.619   0.0000   0.0000   0.8467   21.619  ?   ?    32.920   14.554 0.000000 14.55427 
1 1 1  -16   -1   35 o   72.459   8.2818   64.696   13.510   0.0000   0.0000   64.696   13.510  ?   ?    72.459   8.2818 0.000000 8.281779 
1 1 1  -16   -1   36 o   33.923   9.9506   14.934   8.2401   0.0000   0.0000   14.934   8.2401  ?   ?    33.923   9.9506 0.000000 9.950640 
1 1 1  -16    0    1 f  565.072   19.901  3675.67  257.391  3675.67  257.391   0.0000   0.0000  565.072   19.901  ?   ?  0.000000 19.90068 
1 1 1  -16    0    2 o  831.382   19.550  7947.67  372.610  8079.96  527.153  7815.58  526.748  836.537   27.526  822.625   27.973 13.91211 39.24477 
1 1 1  -16    0    3 o  446.661   11.718  2291.19  119.885  2385.03  169.577  2197.42  169.510  455.322   16.272  436.953   16.955 18.36868 23.49980 
1 1 1  -16    0    4 o  1219.52   40.091 17340.84  1119.29   0.0000   0.0000 17340.84  1119.29  ?   ?   1219.52   40.091 0.000000 40.09080 
1 1 1  -16    0    5 o  986.409   22.963 11219.72  519.253 12038.85  734.111 10399.58  734.559  1018.65   31.475  945.755   33.935 72.89240 46.28462 
1 1 1  -16    0    6 o  243.955   11.731  684.978   65.414  684.978   65.414   0.0000   0.0000  243.955   11.731  ?   ?  0.000000 11.73109 
1 1 1  -16    0    7 o  500.910   18.162  2894.82  208.205  2894.82  208.205   0.0000   0.0000  500.910   18.162  ?   ?  0.000000 18.16150 
1 1 1  -16    0    8 o  240.008   11.685  663.554   64.097  663.554   64.097   0.0000   0.0000  240.008   11.685  ?   ?  0.000000 11.68482 
1 1 1  -16    0    9 o  373.776   14.780  1611.81  126.391  1611.81  126.391   0.0000   0.0000  373.776   14.780  ?   ?  0.000000 14.77957 
1 1 1  -16    0   10 o  455.069   11.956  2384.40  124.615  2281.15  175.781  2488.72  176.688  444.004   17.303  463.956   16.639 -19.95154 24.00531 
1 1 1  -16    0   11 o  403.715   11.019  1876.63  101.884  1786.04  143.598  1968.47  144.579  392.863   15.978  412.627   15.311 -19.76453 22.12953 
1 1 1  -16    0   12 o   59.251   8.4660   41.154   11.173   45.577   15.014   35.664   16.726   62.018   10.961   54.534   13.461 7.484474 17.35958 
1 1 1  -16    0   13 o  490.509   12.742  2777.79  143.154  2885.33  201.872  2669.00  203.035  498.263   17.701  478.881   18.529 19.38220 25.62579 
1 1 1  -16    0   14 o  383.917   10.741  1699.57   94.437  1632.63  132.693  1768.27  134.430  375.075   15.466  390.496   15.045 -15.42181 21.57631 
1 1 1  -16    0   15 o  106.277   7.6351  130.512   18.478  135.265   25.102  124.890   27.299  107.863   10.276  103.374   11.726 4.488396 15.59169 
1 1 1  -16    0   16 o  259.747   8.7629  777.681   52.105  785.208   72.615  769.693   74.808  260.324   12.202  257.617   12.706 2.707214 17.61629 
1 1 1  -16    0   17 o  219.456   8.2891  555.308   41.627  570.277   57.601  538.945   60.225  221.827   11.365  215.440   12.245 6.387466 16.70602 
1 1 1  -16    0   18 o  104.435   11.821  127.847   27.804   0.0000   0.0000  127.847   27.804  ?   ?   104.435   11.821 0.000000 11.82122 
1 1 1  -16    0   19 o  240.227   12.588  671.614   69.083   0.0000   0.0000  671.614   69.083  ?   ?   240.227   12.588 0.000000 12.58832 
1 1 1  -16    0   20 o   97.442   11.885  111.722   26.001   0.0000   0.0000  111.722   26.001  ?   ?    97.442   11.885 0.000000 11.88521 
1 1 1  -16    0   21 o   85.357   13.249   86.812   25.085   0.0000   0.0000   86.812   25.085  ?   ?    85.357   13.249 0.000000 13.24893 
1 1 1  -16    0   22 o  144.770   7.1854  242.167   23.772   0.0000   0.0000  242.167   23.772  ?   ?   144.770   7.1854 0.000000 7.185377 
1 1 1  -16    0   23 o  127.903   7.0779  189.222   20.672   0.0000   0.0000  189.222   20.672  ?   ?   127.903   7.0779 0.000000 7.077900 
1 1 1  -16    0   24 o  314.637   12.694  1163.18   91.370   0.0000   0.0000  1163.18   91.370  ?   ?   314.637   12.694 0.000000 12.69371 
1 1 1  -16    0   25 o  124.590   8.7569  181.207   24.852   0.0000   0.0000  181.207   24.852  ?   ?   124.590   8.7569 0.000000 8.756946 
1 1 1  -16    0   26 o  116.250   8.6072  158.268   22.775   0.0000   0.0000  158.268   22.775  ?   ?   116.250   8.6072 0.000000 8.607244 
1 1 1  -16    0   27 o  122.391   8.6015  176.003   23.980   0.0000   0.0000  176.003   23.980  ?   ?   122.391   8.6015 0.000000 8.601479 
1 1 1  -16    0   28 o   95.872   6.9905  107.601   15.258   0.0000   0.0000  107.601   15.258  ?   ?    95.872   6.9905 0.000000 6.990489 
1 1 1  -16    0   29 o  117.012   7.2743  160.803   19.416   0.0000   0.0000  160.803   19.416  ?   ?   117.012   7.2743 0.000000 7.274254 
1 1 1  -16    0   30 o  148.553   7.4437  260.049   25.269   0.0000   0.0000  260.049   25.269  ?   ?   148.553   7.4437 0.000000 7.443696 
1 1 1  -16    0   31 o  138.690   7.4584  227.814   23.626   0.0000   0.0000  227.814   23.626  ?   ?   138.690   7.4584 0.000000 7.458391 
1 1 1  -16    0   32 o  109.518   7.4797  142.966   18.666   0.0000   0.0000  142.966   18.666  ?   ?   109.518   7.4797 0.000000 7.479679 
1 1 1  -16    0   33 o   59.346   8.9086   43.380   11.746   0.0000   0.0000   43.380   11.746  ?   ?    59.346   8.9086 0.000000 8.908608 
1 1 1  -16    0   34 o   22.316   10.805 -23.4074   17.006   0.0000   0.0000 -23.4074   17.006  ?   ?    22.316   10.805 0.000000 10.80527 
1 1 1  -16    0   35 o   32.200   14.307   0.8751   21.150   0.0000   0.0000   0.8751   21.150  ?   ?    32.200   14.307 0.000000 14.30722 
1 1 1  -16    0   36 o   9.7609   4.8897 -12.8814   4.6632   0.0000   0.0000 -12.8814   4.6632  ?   ?    9.7609   4.8897 0.000000 4.889674 
1 1 1  -16    1    1 o  1024.50   23.701 12083.77  556.634 12362.62  787.531 11805.38  786.869  1033.52   33.282  1009.71   34.043 23.81073 47.60923 
1 1 1  -16    1    2 o  571.834   14.128  3754.44  185.202  4116.64  262.264  3394.16  261.567  598.056   19.154  542.742   21.063 55.31384 28.46953 
1 1 1  -16    1    3 f  766.812   25.860  6789.49  453.933   0.0000   0.0000  6789.49  453.933  ?   ?   766.812   25.860 0.000000 25.85980 
1 1 1  -16    1    4 o  203.201   7.7609  474.271   36.086  509.148   50.906  439.044   51.161  210.371   10.590  195.243   11.481 15.12834 15.61915 
1 1 1  -16    1    5 o  582.218   14.392  3895.01  192.087  4062.25  271.548  3727.52  271.754  593.579   19.984  568.412   20.891 25.16644 28.91011 
1 1 1  -16    1    6 o  692.319   23.705  5543.37  375.665  5543.37  375.665   0.0000   0.0000  692.319   23.705  ?   ?  0.000000 23.70478 
1 1 1  -16    1    7 o  523.583   18.814  3164.92  225.449  3164.92  225.449   0.0000   0.0000  523.583   18.814  ?   ?  0.000000 18.81351 
1 1 1  -16    1    8 o  735.812   25.129  6291.47  423.251  6291.47  423.251   0.0000   0.0000  735.812   25.129  ?   ?  0.000000 25.12871 
1 1 1  -16    1    9 o  289.138   12.789  963.824   84.563  963.824   84.563   0.0000   0.0000  289.138   12.789  ?   ?  0.000000 12.78947 
1 1 1  -16    1   10 o  214.029   8.0998  526.769   39.670  506.201   55.859  547.698   56.348  209.432   11.681  217.917   11.318 -8.484528 16.26479 
1 1 1  -16    1   11 o  313.071   9.4783  1127.68   67.948  1097.09   95.869  1158.56   96.318  308.176   13.604  316.762   13.294 -8.586395 19.02032 
1 1 1  -16    1   12 o  421.933   11.395  2051.70  110.114  2009.43  155.311  2094.43  156.143  416.381   16.302  425.182   16.048 -8.800598 22.87609 
1 1 1  -16    1   13 o  417.915   11.354  2013.95  108.673  2016.58  153.184  2011.28  154.194  416.947   16.056  416.357   16.186 0.5896301 22.79872 
1 1 1  -16    1   14 o  343.485   10.049  1359.72   79.045  1350.76  111.294  1368.83  112.285  341.417   14.251  343.689   14.282 -2.271606 20.17622 
1 1 1  -16    1   15 o  234.094   8.4117  631.232   45.068  638.359   63.148  623.833   64.340  234.865   11.766  232.100   12.134 2.764816 16.90201 
1 1 1  -16    1   16 o  106.945   7.5322  132.179   18.348  135.811   25.374  128.198   26.564  108.023   10.374  104.782   11.234 3.241096 15.29109 
1 1 1  -16    1   17 o   71.292   8.4499   59.340   13.542   52.249   18.043   68.486   20.491   66.144   12.354   76.005   12.171 -9.861893 17.34191 
1 1 1  -16    1   18 o  635.879   15.866  4719.62  231.284  4811.24  325.627  4626.33  328.564  636.047   22.367  622.998   23.045 13.04865 32.11497 
1 1 1  -16    1   19 o   71.797   7.2303   59.922   11.738   0.0000   0.0000   59.922   11.738  ?   ?    71.797   7.2303 0.000000 7.230280 
1 1 1  -16    1   20 o   78.911   13.354   74.375   23.296   0.0000   0.0000   74.375   23.296  ?   ?    78.911   13.354 0.000000 13.35369 
1 1 1  -16    1   21 o   94.389   12.587  105.415   26.558   0.0000   0.0000  105.415   26.558  ?   ?    94.389   12.587 0.000000 12.58718 
1 1 1  -16    1   22 o  154.880   11.937  280.775   42.056   0.0000   0.0000  280.775   42.056  ?   ?   154.880   11.937 0.000000 11.93706 
1 1 1  -16    1   24 o   70.634   7.4648   58.283   11.905   0.0000   0.0000   58.283   11.905  ?   ?    70.634   7.4648 0.000000 7.464780 
1 1 1  -16    1   25 o  156.473   7.2617  283.929   25.977   0.0000   0.0000  283.929   25.977  ?   ?   156.473   7.2617 0.000000 7.261725 
1 1 1  -16    1   26 o  128.361   8.7480  192.994   25.588   0.0000   0.0000  192.994   25.588  ?   ?   128.361   8.7480 0.000000 8.747959 
1 1 1  -16    1   27 o   19.785   7.9660   2.1408   5.5454   0.0000   0.0000   2.1408   5.5454  ?   ?    19.785   7.9660 0.000000 7.965996 
1 1 1  -16    1   28 o  135.896   8.9808  218.281   27.821   0.0000   0.0000  218.281   27.821  ?   ?   135.896   8.9808 0.000000 8.980769 
1 1 1  -16    1   29 o   71.311   7.9354   60.423   12.753   0.0000   0.0000   60.423   12.753  ?   ?    71.311   7.9354 0.000000 7.935414 
1 1 1  -16    1   30 o   84.941   7.4094   85.414   14.284   0.0000   0.0000   85.414   14.284  ?   ?    84.941   7.4094 0.000000 7.409391 
1 1 1  -16    1   31 o   28.101   9.9275   8.5994   7.9746   0.0000   0.0000   8.5994   7.9746  ?   ?    28.101   9.9275 0.000000 9.927533 
1 1 1  -16    1   32 o   30.508   10.588   10.655   9.0450   0.0000   0.0000   10.655   9.0450  ?   ?    30.508   10.588 0.000000 10.58766 
1 1 1  -16    1   33 o   86.609   7.5660   89.967   14.871   0.0000   0.0000   89.967   14.871  ?   ?    86.609   7.5660 0.000000 7.566028 
1 1 1  -16    1   34 o   53.899   9.0254   36.208   10.758   0.0000   0.0000   36.208   10.758  ?   ?    53.899   9.0254 0.000000 9.025431 
1 1 1  -16    1   35 f   89.157   7.6817   96.601   15.547   0.0000   0.0000   96.601   15.547  ?   ?    89.157   7.6817 0.000000 7.681724 
1 1 1  -16    1   36 o   36.598   15.203   12.648   20.997   0.0000   0.0000   12.648   20.997  ?   ?    36.598   15.203 0.000000 15.20296 
1 1 1  -16    2    1 o  305.710   9.1881  1072.94   64.319  1057.34   91.172  1088.40   90.751  303.224   13.147  307.672   12.895 -4.447754 18.41562 
1 1 1  -16    2    2 o  236.104   11.499  641.217   62.049   0.0000   0.0000  641.217   62.049  ?   ?   236.104   11.499 0.000000 11.49853 
1 1 1  -16    2    3 o  431.155   11.436  2134.98  112.929  2103.63  159.964  2166.13  159.451  427.534   16.351  433.878   16.059 -6.344452 22.91824 
1 1 1  -16    2    4 o  245.328   8.3114  691.177   46.676  713.096   66.109  669.390   65.911  248.972   11.615  241.177   11.959 7.794968 16.67065 
1 1 1  -16    2    5 o  648.306   15.746  4832.65  234.013  4848.85  330.992  4816.46  330.897  647.997   22.315  645.812   22.384 2.185425 31.60714 
1 1 1  -16    2    6 o  746.811   17.826  6423.20  305.184  6710.82  431.516  6135.37  431.676  761.285   24.759  727.522   25.924 33.76312 35.84777 
1 1 1  -16    2    7 o  310.611   13.237  1111.33   94.036  1111.33   94.036   0.0000   0.0000  310.611   13.237  ?   ?  0.000000 13.23662 
1 1 1  -16    2    8 o  233.431   11.612  627.891   61.942  627.891   61.942   0.0000   0.0000  233.431   11.612  ?   ?  0.000000 11.61163 
1 1 1  -16    2    9 o  203.107   11.124  475.702   51.596  475.702   51.596   0.0000   0.0000  203.107   11.124  ?   ?  0.000000 11.12381 
1 1 1  -16    2   10 o  185.927   11.079  399.026   47.009  399.026   47.009   0.0000   0.0000  185.927   11.079  ?   ?  0.000000 11.07923 
1 1 1  -16    2   11 f  230.335   8.3178  610.287   43.849  613.062   61.704  607.456   62.323  230.458   11.718  229.374   11.893 1.083130 16.69592 
1 1 1  -16    2   12 o  194.554   7.8968  435.579   35.147  421.594   49.543  449.748   49.869  190.992   11.367  197.328   11.068 -6.336533 15.86542 
1 1 1  -16    2   13 o  181.801   7.8083  380.498   32.467  370.766   45.414  390.671   46.432  179.054   11.119  183.822   11.070 -4.768112 15.68970 
1 1 1  -16    2   14 o  230.247   8.3324  610.395   43.908  641.096   61.660  578.811   62.541  235.512   11.455  223.614   12.247 11.89732 16.76920 
1 1 1  -16    2   15 o  253.159   8.6964  738.407   50.395  737.628   70.724  739.210   71.828  252.386   12.260  252.619   12.441 -0.2332001 17.46714 
1 1 1  -16    2   16 o  174.341   7.8010  350.345   31.099  313.274   43.179  390.304   44.829  164.277   11.539  183.601   10.697 -19.32448 15.73468 
1 1 1  -16    2   17 o  486.202   12.760  2740.73  142.101  2686.88  199.885  2795.75  202.054  478.564   18.253  488.280   18.082 -9.716034 25.69320 
1 1 1  -16    2   18 o  145.956   7.7157  245.915   25.725  240.246   35.375  252.278   37.476  143.768   10.813  147.273   11.184 -3.505814 15.55606 
1 1 1  -16    2   19 o  204.587   8.2008  483.070   38.384  494.064   53.328  471.251   55.293  206.273   11.321  201.269   12.039 5.003525 16.52560 
1 1 1  -16    2   20 o  140.340   7.1897  227.352   23.054   0.0000   0.0000  227.352   23.054  ?   ?   140.340   7.1897 0.000000 7.189734 
1 1 1  -16    2   21 o  203.085   12.180  481.187   56.447   0.0000   0.0000  481.187   56.447  ?   ?   203.085   12.180 0.000000 12.18042 
1 1 1  -16    2   23 o  117.897   12.192  163.952   32.477   0.0000   0.0000  163.952   32.477  ?   ?   117.897   12.192 0.000000 12.19207 
1 1 1  -16    2   24 o   52.669   8.0014   32.811   9.3574   0.0000   0.0000   32.811   9.3574  ?   ?    52.669   8.0014 0.000000 8.001406 
1 1 1  -16    2   25 o  107.921   7.0343  135.296   17.308   0.0000   0.0000  135.296   17.308  ?   ?   107.921   7.0343 0.000000 7.034348 
1 1 1  -16    2   26 o   94.108   7.0224  103.240   15.041   0.0000   0.0000  103.240   15.041  ?   ?    94.108   7.0224 0.000000 7.022381 
1 1 1  -16    2   27 o  166.007   9.4058  324.713   35.648   0.0000   0.0000  324.713   35.648  ?   ?   166.007   9.4058 0.000000 9.405822 
1 1 1  -16    2   28 o  159.686   9.3023  301.819   33.906   0.0000   0.0000  301.819   33.906  ?   ?   159.686   9.3023 0.000000 9.302309 
1 1 1  -16    2   29 o   19.785   8.6849  -1.5533   7.5704   0.0000   0.0000  -1.5533   7.5704  ?   ?    19.785   8.6849 0.000000 8.684919 
1 1 1  -16    2   30 o   69.024   7.9255   56.898   12.314   0.0000   0.0000   56.898   12.314  ?   ?    69.024   7.9255 0.000000 7.925546 
1 1 1  -16    2   31 o   87.860   7.4481   91.788   14.860   0.0000   0.0000   91.788   14.860  ?   ?    87.860   7.4481 0.000000 7.448102 
1 1 1  -16    2   32 o   72.613   7.8487   63.411   12.858   0.0000   0.0000   63.411   12.858  ?   ?    72.613   7.8487 0.000000 7.848733 
1 1 1  -16    2   33 o   65.078   8.2088   51.462   11.975   0.0000   0.0000   51.462   11.975  ?   ?    65.078   8.2088 0.000000 8.208765 
1 1 1  -16    2   34 o   70.194   8.0548   60.058   12.727   0.0000   0.0000   60.058   12.727  ?   ?    70.194   8.0548 0.000000 8.054780 
1 1 1  -16    2   35 o   26.890   9.8215   7.8687   7.8789   0.0000   0.0000   7.8687   7.8789  ?   ?    26.890   9.8215 0.000000 9.821460 
1 1 1  -16    2   36 o   35.264   10.765   16.127   9.4989   0.0000   0.0000   16.127   9.4989  ?   ?    35.264   10.765 0.000000 10.76472 
1 1 1  -16    3    1 o  569.808   20.031  3738.80  261.250   0.0000   0.0000  3738.80  261.250  ?   ?   569.808   20.031 0.000000 20.03111 
1 1 1  -16    3    2 o  412.879   11.084  1957.59  104.812  1994.56  148.432  1920.83  148.023  416.388   15.577  408.583   15.833 7.804993 22.21152 
1 1 1  -16    3    3 o  522.755   13.202  3139.92  158.079  3210.02  223.839  3070.17  223.278  527.948   18.523  516.255   18.898 11.69348 26.46221 
1 1 1  -16    3    4 o  843.852   19.836  8199.57  383.730  8752.33  543.081  7648.45  542.273  869.649   27.275  812.339   29.167 57.30920 39.93245 
1 1 1  -16    3    5 o  242.885   8.3016  677.614   46.155  645.087   65.354  709.979   65.192  236.691   12.085  248.392   11.480 -11.70139 16.66808 
1 1 1  -16    3    6 o  638.449   15.562  4690.53  227.773  4776.49  322.215  4604.66  322.026  642.678   21.902  630.897   22.301 11.78168 31.25739 
1 1 1  -16    3    7 o  330.845   13.742  1261.32  104.000  1261.32  104.000   0.0000   0.0000  330.845   13.742  ?   ?  0.000000 13.74222 
1 1 1  -16    3    8 o  316.344   13.481  1153.81   97.542  1153.81   97.542   0.0000   0.0000  316.344   13.481  ?   ?  0.000000 13.48118 
1 1 1  -16    3    9 o  487.620   17.921  2751.80  199.983  2751.80  199.983   0.0000   0.0000  487.620   17.921  ?   ?  0.000000 17.92054 
1 1 1  -16    3   10 o  556.697   19.928  3598.78  253.907  3598.78  253.907   0.0000   0.0000  556.697   19.928  ?   ?  0.000000 19.92771 
1 1 1  -16    3   11 o  254.658   12.204  748.781   71.038  748.781   71.038   0.0000   0.0000  254.658   12.204  ?   ?  0.000000 12.20401 
1 1 1  -16    3   12 f  362.166   10.363  1510.83   85.953  1516.15  121.246  1505.45  121.869  361.924   14.644  360.613   14.773 1.311737 20.80101 
1 1 1  -16    3   13 o  268.172   8.8651  827.957   54.425  881.252   76.628  773.702   77.315  276.156   12.134  258.547   13.087 17.60907 17.84642 
1 1 1  -16    3   14 o  221.988   8.2530  567.447   41.926  535.051   58.903  600.716   59.690  214.993   11.999  227.936   11.460 -12.94345 16.59236 
1 1 1  -16    3   15 f  253.691   8.7154  741.600   50.611  687.720   70.936  797.468   72.232  243.550   12.749  262.469   12.037 -18.91873 17.53378 
1 1 1  -16    3   16 o   67.962   8.4505   53.980   12.882   59.106   17.384   47.737   19.185   70.715   11.088   62.987   13.679 7.727901 17.60838 
1 1 1  -16    3   17 o   35.896   10.696   15.060   9.4599   10.475   12.292   21.721   14.816   33.508   12.263   43.376   13.481 -9.868053 18.22365 
1 1 1  -16    3   18 f   64.403   8.5652   48.625   12.333   48.199   17.022   49.095   17.892   63.473   12.140   63.986   12.646 -0.5130577 17.53044 
1 1 1  -16    3   19 o  326.857   9.9414  1235.22   74.404  1226.37  104.104  1244.46  106.380  324.299   14.036  326.604   14.242 -2.304993 19.99659 
1 1 1  -16    3   20 o  184.037   7.4955  390.762   31.557   0.0000   0.0000  390.762   31.557  ?   ?   184.037   7.4955 0.000000 7.495474 
1 1 1  -16    3   22 o  179.214   11.845  375.332   48.392   0.0000   0.0000  375.332   48.392  ?   ?   179.214   11.845 0.000000 11.84515 
1 1 1  -16    3   23 o  147.952   11.930  257.123   40.121   0.0000   0.0000  257.123   40.121  ?   ?   147.952   11.930 0.000000 11.93020 
1 1 1  -16    3   24 o  171.414   12.153  346.213   47.445   0.0000   0.0000  346.213   47.445  ?   ?   171.414   12.153 0.000000 12.15267 
1 1 1  -16    3   25 o   70.735   7.1734   58.500   11.471   0.0000   0.0000   58.500   11.471  ?   ?    70.735   7.1734 0.000000 7.173368 
1 1 1  -16    3   26 o   40.547   10.012   20.048   9.2499   0.0000   0.0000   20.048   9.2499  ?   ?    40.547   10.012 0.000000 10.01187 
1 1 1  -16    3   27 o   26.722   9.8400   6.8006   7.9339   0.0000   0.0000   6.8006   7.9339  ?   ?    26.722   9.8400 0.000000 9.839968 
1 1 1  -16    3   28 o  100.822   8.8425  120.494   20.231   0.0000   0.0000  120.494   20.231  ?   ?   100.822   8.8425 0.000000 8.842493 
1 1 1  -16    3   29 o   13.136   6.2629  -6.7485   5.2291   0.0000   0.0000  -6.7485   5.2291  ?   ?    13.136   6.2629 0.000000 6.262851 
1 1 1  -16    3   30 o   49.719   10.316   30.750   11.373   0.0000   0.0000   30.750   11.373  ?   ?    49.719   10.316 0.000000 10.31647 
1 1 1  -16    3   31 o   39.130   10.789   19.299   9.9894   0.0000   0.0000   19.299   9.9894  ?   ?    39.130   10.789 0.000000 10.78863 
1 1 1  -16    3   32 o   26.814   9.9915   7.1135   8.2242   0.0000   0.0000   7.1135   8.2242  ?   ?    26.814   9.9915 0.000000 9.991537 
1 1 1  -16    3   33 o   64.556   8.1567   50.622   11.802   0.0000   0.0000   50.622   11.802  ?   ?    64.556   8.1567 0.000000 8.156701 
1 1 1  -16    3   34 o   92.707   7.3952  103.409   15.587   0.0000   0.0000  103.409   15.587  ?   ?    92.707   7.3952 0.000000 7.395216 
1 1 1  -16    3   35 o   43.125   9.6218   23.844   9.2705   0.0000   0.0000   23.844   9.2705  ?   ?    43.125   9.6218 0.000000 9.621822 
1 1 1  -16    4    1 o  271.468   8.6836  846.145   53.971  852.404   76.394  839.908   76.259  272.241   12.272  270.229   12.343 2.012238 17.40539 
1 1 1  -16    4    2 o  701.951   16.841  5663.68  271.010  5808.37  383.402  5519.19  383.131  709.520   23.605  691.494   24.206 18.02551 33.81010 
1 1 1  -16    4    3 o  705.076   16.918  5716.33  273.454  5638.19  386.854  5794.38  386.591  698.677   24.190  708.376   23.840 -9.699341 33.96294 
1 1 1  -16    4    4 o  472.592   12.255  2566.61  132.661  2456.01  187.833  2676.69  187.390  461.628   17.782  482.063   16.983 -20.43536 24.58965 
1 1 1  -16    4    5 o  470.425   12.217  2543.96  131.640  2630.15  186.473  2458.33  185.863  477.683   17.056  461.712   17.592 15.97049 24.50271 
1 1 1  -16    4    6 o  162.845   7.4093  304.884   27.588  331.859   38.795  277.289   39.238  169.710   10.016  154.972   11.119 14.73831 14.96494 
1 1 1  -16    4    7 o  426.830   16.232  2102.55  158.538  2102.55  158.538   0.0000   0.0000  426.830   16.232  ?   ?  0.000000 16.23196 
1 1 1  -16    4    8 o  319.631   13.614  1178.31   99.530  1178.31   99.530   0.0000   0.0000  319.631   13.614  ?   ?  0.000000 13.61445 
1 1 1  -16    4    9 o  374.349   14.948  1618.67  128.022  1618.67  128.022   0.0000   0.0000  374.349   14.948  ?   ?  0.000000 14.94795 
1 1 1  -16    4   10 o   50.717   12.493   30.802   14.429   30.802   14.429   0.0000   0.0000   50.717   12.493  ?   ?  0.000000 12.49338 
1 1 1  -16    4   11 o  410.031   15.908  1947.13  149.252  1947.13  149.252   0.0000   0.0000  410.031   15.908  ?   ?  0.000000 15.90847 
1 1 1  -16    4   12 o  172.489   7.7354  342.510   30.510  325.551   43.121  359.510   43.173  167.739   11.279  176.382   10.728 -8.643661 15.56646 
1 1 1  -16    4   13 o  198.631   8.0116  454.226   36.406  481.111   51.388  427.135   51.584  204.044   11.027  192.110   11.769 11.93390 16.12802 
1 1 1  -16    4   14 f  253.334   8.7062  739.232   50.486  785.436   71.088  692.212   71.713  260.591   11.931  244.426   12.843 16.16588 17.53029 
1 1 1  -16    4   15 o  284.697   9.1902  934.350   59.901  938.057   84.341  930.577   85.090  284.465   12.967  283.284   13.138 1.180756 18.46007 
1 1 1  -16    4   16 o  176.199   7.8602  357.920   31.669  352.784   44.435  363.222   45.148  174.414   11.172  176.984   11.185 -2.569260 15.80874 
1 1 1  -16    4   17 o  141.526   7.7003  231.178   24.889  241.132   34.504  220.381   35.935  144.128   10.515  137.579   11.499 6.549561 15.58183 
1 1 1  -16    4   18 o  244.880   8.6871  692.016   48.690  688.893   68.161  695.271   69.577  243.518   12.249  244.592   12.450 -1.074005 17.46519 
1 1 1  -16    4   19 o  138.613   7.8051  221.992   24.701  206.181   33.944  239.791   36.014  132.991   11.239  143.532   11.030 -10.54126 15.74701 
1 1 1  -16    4   20 o  284.263   9.3391  934.367   60.776  952.336   84.904  915.484   87.037  285.828   12.992  280.008   13.600 5.820038 18.80792 
1 1 1  -16    4   21 f  142.303   7.2179  233.905   23.469   0.0000   0.0000  233.905   23.469  ?   ?   142.303   7.2179 0.000000 7.217914 
1 1 1  -16    4   22 o   64.370   7.6614   48.468   11.084   0.0000   0.0000   48.468   11.084  ?   ?    64.370   7.6614 0.000000 7.661450 
1 1 1  -16    4   23 o  278.562   13.651  913.678   86.907   0.0000   0.0000  913.678   86.907  ?   ?   278.562   13.651 0.000000 13.65081 
1 1 1  -16    4   24 o   57.598   14.764   40.851   19.583   0.0000   0.0000   40.851   19.583  ?   ?    57.598   14.764 0.000000 14.76382 
1 1 1  -16    4   25 o  154.596   12.131  283.737   42.649   0.0000   0.0000  283.737   42.649  ?   ?   154.596   12.131 0.000000 12.13122 
1 1 1  -16    4   26 o   26.197   9.7381   6.2962   7.8032   0.0000   0.0000   6.2962   7.8032  ?   ?    26.197   9.7381 0.000000 9.738132 
1 1 1  -16    4   27 o  211.586   8.0497  523.810   38.974   0.0000   0.0000  523.810   38.974  ?   ?   211.586   8.0497 0.000000 8.049691 
1 1 1  -16    4   28 o   79.240   7.4852   74.010   13.436   0.0000   0.0000   74.010   13.436  ?   ?    79.240   7.4852 0.000000 7.485221 
1 1 1  -16    4   29 o  129.140   8.9474  198.326   26.325   0.0000   0.0000  198.326   26.325  ?   ?   129.140   8.9474 0.000000 8.947439 
1 1 1  -16    4   30 o   79.753   8.9551   76.576   16.090   0.0000   0.0000   76.576   16.090  ?   ?    79.753   8.9551 0.000000 8.955117 
1 1 1  -16    4   31 o   22.717   9.1793   3.1176   7.3921   0.0000   0.0000   3.1176   7.3921  ?   ?    22.717   9.1793 0.000000 9.179269 
1 1 1  -16    4   32 o   84.016   7.4162   84.222   14.137   0.0000   0.0000   84.222   14.137  ?   ?    84.016   7.4162 0.000000 7.416187 
1 1 1  -16    4   33 o   70.763   7.7404   60.390   12.352   0.0000   0.0000   60.390   12.352  ?   ?    70.763   7.7404 0.000000 7.740443 
1 1 1  -16    4   34 o   80.158   7.6602   77.727   13.905   0.0000   0.0000   77.727   13.905  ?   ?    80.158   7.6602 0.000000 7.660218 
1 1 1  -16    4   35 o   27.271   9.5785   8.5086   7.4158   0.0000   0.0000   8.5086   7.4158  ?   ?    27.271   9.5785 0.000000 9.578510 
1 1 1  -16    5    1 o  894.985   20.943  9220.25  429.697  9379.55  607.926  9061.20  607.440  900.344   29.494  884.774   29.992 15.56934 42.06398 
1 1 1  -16    5    2 o  727.839   17.406  6091.89  290.426  5875.42  410.842  6308.11  410.608  713.094   25.172  739.122   24.266 -26.02808 34.96361 
1 1 1  -16    5    3 o  493.885   12.665  2803.19  143.279  2855.90  202.665  2750.51  202.591  497.885   17.785  488.552   18.120 9.332947 25.38977 
1 1 1  -16    5    4 o  475.707   12.322  2601.17  134.267  2525.43  189.934  2676.83  189.829  468.018   17.735  481.942   17.209 -13.92432 24.71218 
1 1 1  -16    5    5 o  365.186   10.284  1532.50   86.007  1538.82  121.789  1526.21  121.476  365.474   14.565  363.968   14.588 1.505737 20.61495 
1 1 1  -16    5    6 o  828.796   19.594  7931.66  372.271  8476.74  526.841  7388.10  526.101  853.602   26.957  795.979   28.879 57.62360 39.50564 
1 1 1  -16    5    7 o   98.482   7.5473  111.961   16.909  106.973   23.591  117.232   24.250   95.863   10.930  100.441   10.696 -4.578606 15.29257 
1 1 1  -16    5    8 o  503.700   18.396  2937.08  212.068  2937.08  212.068   0.0000   0.0000  503.700   18.396  ?   ?  0.000000 18.39643 
1 1 1  -16    5    9 o  206.465   11.345  491.892   53.490  491.892   53.490   0.0000   0.0000  206.465   11.345  ?   ?  0.000000 11.34479 
1 1 1  -16    5   10 o  333.879   13.984  1288.15  106.794  1288.15  106.794   0.0000   0.0000  333.879   13.984  ?   ?  0.000000 13.98369 
1 1 1  -16    5   11 o  283.898   12.871  931.312   83.546  931.312   83.546   0.0000   0.0000  283.898   12.871  ?   ?  0.000000 12.87052 
1 1 1  -16    5   12 f  252.049   12.292  734.336   70.811  734.336   70.811   0.0000   0.0000  252.049   12.292  ?   ?  0.000000 12.29207 
1 1 1  -16    5   13 o  184.561   7.8672  392.228   33.210  413.922   47.133  370.840   46.799  189.215   10.912  178.981   11.466 10.23459 15.82894 
1 1 1  -16    5   14 o  331.402   9.9194  1266.32   75.275  1281.62  106.242  1250.90  106.670  332.442   13.972  328.362   14.204 4.079529 19.92407 
1 1 1  -16    5   15 o  224.612   8.3696  581.383   43.021  543.881   60.578  619.541   61.106  216.566   12.252  231.325   11.560 -14.75873 16.84434 
1 1 1  -16    5   16 o  171.992   7.8812  341.102   30.992  302.215   43.288  381.995   44.390  161.251   11.792  181.590   10.711 -20.33871 15.93020 
1 1 1  -16    5   17 o  400.172   11.217  1852.85  102.799  1823.76  144.839  1882.38  145.927  395.102   16.024  401.475   15.887 -6.373840 22.56475 
1 1 1  -16    5   18 o   36.880   10.838   15.985   9.7678   10.847   12.786   23.186   15.138   34.115   12.503   44.577   13.586 -10.46190 18.46360 
1 1 1  -16    5   19 o  159.049   7.8465  292.101   28.521  279.582   39.681  305.482   41.022  154.991   11.244  162.074   11.108 -7.083527 15.80589 
1 1 1  -16    5   20 o  192.114   11.469  429.558   50.281  429.558   50.281   0.0000   0.0000  192.114   11.469  ?   ?  0.000000 11.46910 
1 1 1  -16    5   21 o  205.404   7.9522  487.391   37.374   0.0000   0.0000  487.391   37.374  ?   ?   205.404   7.9522 0.000000 7.952166 
1 1 1  -16    5   22 o  222.942   7.9302  574.650   40.465   0.0000   0.0000  574.650   40.465  ?   ?   222.942   7.9302 0.000000 7.930166 
1 1 1  -16    5   23 o  118.330   7.0003  162.151   18.905   0.0000   0.0000  162.151   18.905  ?   ?   118.330   7.0003 0.000000 7.000280 
1 1 1  -16    5   24 o   56.884   14.501   39.875   18.963   0.0000   0.0000   39.875   18.963  ?   ?    56.884   14.501 0.000000 14.50066 
1 1 1  -16    5   25 o   88.869   13.035   95.571   25.766   0.0000   0.0000   95.571   25.766  ?   ?    88.869   13.035 0.000000 13.03464 
1 1 1  -16    5   26 o   56.433   14.678   39.917   19.166   0.0000   0.0000   39.917   19.166  ?   ?    56.433   14.678 0.000000 14.67828 
1 1 1  -16    5   27 f  113.889   7.1274  151.568   18.515   0.0000   0.0000  151.568   18.515  ?   ?   113.889   7.1274 0.000000 7.127352 
1 1 1  -16    5   28 f  102.729   7.1593  123.773   16.755   0.0000   0.0000  123.773   16.755  ?   ?   102.729   7.1593 0.000000 7.159284 
1 1 1  -16    5   29 o   72.797   7.5839   62.847   12.471   0.0000   0.0000   62.847   12.471  ?   ?    72.797   7.5839 0.000000 7.583898 
1 1 1  -16    5   30 o   30.531   9.6899   11.100   7.6157   0.0000   0.0000   11.100   7.6157  ?   ?    30.531   9.6899 0.000000 9.689923 
1 1 1  -16    5   31 o   74.483   8.9216   67.251   14.931   0.0000   0.0000   67.251   14.931  ?   ?    74.483   8.9216 0.000000 8.921563 
1 1 1  -16    5   32 o   39.187   10.422   19.433   9.5239   0.0000   0.0000   19.433   9.5239  ?   ?    39.187   10.422 0.000000 10.42177 
1 1 1  -16    5   33 o   69.586   7.7368   58.468   12.133   0.0000   0.0000   58.468   12.133  ?   ?    69.586   7.7368 0.000000 7.736837 
1 1 1  -16    5   34 o   52.202   8.5833   33.789   9.9150   0.0000   0.0000   33.789   9.9150  ?   ?    52.202   8.5833 0.000000 8.583338 
1 1 1  -16    5   35 f   40.516   9.6500   21.028   8.8343   0.0000   0.0000   21.028   8.8343  ?   ?    40.516   9.6500 0.000000 9.649998 
1 1 1  -16    6    1 o  226.161   8.0510  587.424   41.675  571.859   59.079  602.842   58.796  222.902   11.601  228.905   11.239 -6.002579 16.15267 
1 1 1  -16    6    2 o  400.157   10.886  1839.35   99.771  1943.79  141.347  1735.64  140.849  410.978   15.028  388.227   15.859 22.75101 21.84854 
1 1 1  -16    6    3 o  201.999   7.7904  468.780   36.007  459.288   50.868  478.313   50.977  199.694   11.156  203.818   10.950 -4.124100 15.63216 
1 1 1  -16    6    4 o  677.712   16.387  5286.94  254.598  5300.96  360.077  5272.93  360.034  676.773   23.243  674.962   23.303 1.810486 32.91344 
1 1 1  -16    6    5 o  260.017   8.5840  776.837   51.097  799.450   72.248  754.207   72.276  263.478   11.993  255.860   12.359 7.617813 17.22114 
1 1 1  -16    6    6 o  480.422   12.456  2655.97  137.070  2787.24  194.163  2525.55  193.532  491.280   17.267  467.446   18.094 23.83401 25.01104 
1 1 1  -16    6    7 o  587.022   14.575  3970.03  196.132  3985.35  277.678  3954.78  277.068  586.287   20.692  584.020   20.728 2.267151 29.28841 
1 1 1  -16    6    8 o  332.434   13.914  1275.62  105.799  1275.62  105.799   0.0000   0.0000  332.434   13.914  ?   ?  0.000000 13.91363 
1 1 1  -16    6    9 o  210.487   11.508  511.401   55.321  511.401   55.321   0.0000   0.0000  210.487   11.508  ?   ?  0.000000 11.50848 
1 1 1  -16    6   10 o  323.232   13.793  1207.56  101.973  1207.56  101.973   0.0000   0.0000  323.232   13.793  ?   ?  0.000000 13.79346 
1 1 1  -16    6   11 o  219.835   11.626  558.310   58.381  558.310   58.381   0.0000   0.0000  219.835   11.626  ?   ?  0.000000 11.62574 
1 1 1  -16    6   12 o  282.700   12.889  924.293   83.314  924.293   83.314   0.0000   0.0000  282.700   12.889  ?   ?  0.000000 12.88950 
1 1 1  -16    6   13 o  134.527   10.691  209.852   32.700  209.852   32.700   0.0000   0.0000  134.527   10.691  ?   ?  0.000000 10.69109 
1 1 1  -16    6   14 o  278.239   9.0860  892.185   57.877  888.466   81.890  895.896   81.812  276.892   12.937  278.066   12.869 -1.173462 18.24747 
1 1 1  -16    6   15 o  146.556   7.6178  247.693   25.506  217.665   35.905  278.282   36.239  136.791   11.558  155.002   10.256 -18.21170 15.45225 
1 1 1  -16    6   16 o  205.582   8.1831  487.287   38.489  487.014   54.284  487.562   54.580  204.923   11.603  205.027   11.661 -0.1036682 16.44971 
1 1 1  -16    6   17 o  116.338   7.7523  156.467   20.557  156.048   28.470  156.922   29.714  115.710   10.860  115.953   11.323 -0.2434006 15.68884 
1 1 1  -16    6   18 o  182.350   8.0737  383.737   33.666  356.632   46.929  412.478   48.325  175.104   11.759  188.485   11.235 -13.38136 16.26340 
1 1 1  -16    6   19 o  155.096   11.056  279.886   39.051  279.886   39.051   0.0000   0.0000  155.096   11.056  ?   ?  0.000000 11.05570 
1 1 1  -16    6   20 o  320.735   9.9490  1191.14   73.063  1173.91  102.362  1209.05  104.320  316.786   14.131  321.474   14.190 -4.687653 20.02615 
1 1 1  -16    6   21 o  231.556   8.0623  619.450   42.732   0.0000   0.0000  619.450   42.732  ?   ?   231.556   8.0623 0.000000 8.062340 
1 1 1  -16    6   22 o  141.610   7.1634  231.889   23.179   0.0000   0.0000  231.889   23.179  ?   ?   141.610   7.1634 0.000000 7.163416 
1 1 1  -16    6   23 o   91.797   6.9219   97.815   14.459   0.0000   0.0000   97.815   14.459  ?   ?    91.797   6.9219 0.000000 6.921914 
1 1 1  -16    6   24 o  121.940   7.3751  172.742   20.520   0.0000   0.0000  172.742   20.520  ?   ?   121.940   7.3751 0.000000 7.375058 
1 1 1  -16    6   25 o  100.558   13.047  122.099   29.367   0.0000   0.0000  122.099   29.367  ?   ?   100.558   13.047 0.000000 13.04652 
1 1 1  -16    6   26 o   26.472   11.764  -4.3409   14.306   0.0000   0.0000  -4.3409   14.306  ?   ?    26.472   11.764 0.000000 11.76409 
1 1 1  -16    6   27 o  133.320   12.314  215.083   37.210   0.0000   0.0000  215.083   37.210  ?   ?   133.320   12.314 0.000000 12.31399 
1 1 1  -16    6   28 o  122.032   7.1829  174.532   20.005   0.0000   0.0000  174.532   20.005  ?   ?   122.032   7.1829 0.000000 7.182856 
1 1 1  -16    6   29 o  118.867   7.1565  166.149   19.411   0.0000   0.0000  166.149   19.411  ?   ?   118.867   7.1565 0.000000 7.156543 
1 1 1  -16    6   30 o   53.218   8.4742   34.379   9.9922   0.0000   0.0000   34.379   9.9922  ?   ?    53.218   8.4742 0.000000 8.474233 
1 1 1  -16    6   31 o   36.099   9.5647   16.265   8.0409   0.0000   0.0000   16.265   8.0409  ?   ?    36.099   9.5647 0.000000 9.564713 
1 1 1  -16    6   32 o   52.151   9.7841   33.917   11.268   0.0000   0.0000   33.917   11.268  ?   ?    52.151   9.7841 0.000000 9.784147 
1 1 1  -16    6   33 o   47.246   10.252   28.423   10.784   0.0000   0.0000   28.423   10.784  ?   ?    47.246   10.252 0.000000 10.25206 
1 1 1  -16    6   34 o   54.267   8.5498   36.443   10.285   0.0000   0.0000   36.443   10.285  ?   ?    54.267   8.5498 0.000000 8.549814 
1 1 1  -16    6   35 o   72.523   7.6993   63.853   12.605   0.0000   0.0000   63.853   12.605  ?   ?    72.523   7.6993 0.000000 7.699302 
1 1 1  -16    7    1 o  270.937   8.6575  843.019   53.703  855.182   76.314  831.086   75.587  272.629   12.242  268.748   12.301 3.881073 17.35469 
1 1 1  -16    7    2 o  785.571   18.634  7106.89  335.574  7064.71  475.089  7148.88  474.060  780.909   26.577  785.620   26.359 -4.711060 37.43219 
1 1 1  -16    7    3 o  686.573   16.564  5426.09  260.699  5450.45  369.074  5401.84  368.294  686.250   23.495  683.164   23.552 3.085938 33.26692 
1 1 1  -16    7    4 o  328.697   9.6675  1241.52   72.767  1240.40  102.959  1242.64  102.859  328.129   13.718  328.430   13.692 -0.3005676 19.38120 
1 1 1  -16    7    5 o  292.450   9.1033  982.926   60.956  1052.78   86.356  913.555   86.056  302.330   12.487  281.489   13.374 20.84122 18.29708 
1 1 1  -16    7    6 o  237.328   8.3300  647.429   45.250  670.019   64.326  625.300   63.665  241.116   11.672  232.878   11.966 8.237610 16.71574 
1 1 1  -16    7    7 o  296.404   9.2119  1010.22   62.518  1064.00   88.765  957.273   88.067  303.763   12.775  288.013   13.375 15.75055 18.49591 
1 1 1  -16    7    8 o  209.536   11.461  506.678   54.842  506.678   54.842   0.0000   0.0000  209.536   11.461  ?   ?  0.000000 11.46070 
1 1 1  -16    7    9 o  509.174   18.634  3009.24  217.143  3009.24  217.143   0.0000   0.0000  509.174   18.634  ?   ?  0.000000 18.63431 
1 1 1  -16    7   10 f  241.894   12.099  675.885   66.879  675.885   66.879   0.0000   0.0000  241.894   12.099  ?   ?  0.000000 12.09897 
1 1 1  -16    7   11 o  245.712   12.145  697.739   68.200  697.739   68.200   0.0000   0.0000  245.712   12.145  ?   ?  0.000000 12.14520 
1 1 1  -16    7   12 o  255.223   12.381  753.411   72.225  753.411   72.225   0.0000   0.0000  255.223   12.381  ?   ?  0.000000 12.38124 
1 1 1  -16    7   13 o   43.662   12.740   22.434   13.539   22.434   13.539   0.0000   0.0000   43.662   12.740  ?   ?  0.000000 12.74043 
1 1 1  -16    7   14 o  118.765   10.690  163.986   28.795   0.0000   0.0000  163.986   28.795  ?   ?   118.765   10.690 0.000000 10.69038 
1 1 1  -16    7   15 o  149.318   7.6761  257.143   26.188  266.866   37.256  247.648   36.817  151.677   10.785  146.036   11.080 5.640656 15.46248 
1 1 1  -16    7   16 o   47.504   9.8315   26.983   10.353   37.954   14.845   16.592   14.447   56.243   11.886   39.345   13.391 16.89809 17.90510 
1 1 1  -16    7   17 o  225.893   8.4863  588.672   43.868  549.751   61.975  627.753   62.102  217.466   12.484  232.624   11.683 -15.15779 17.09792 
1 1 1  -16    7   18 o   95.895   11.454  107.930   24.682  107.930   24.682   0.0000   0.0000   95.895   11.454  ?   ?  0.000000 11.45364 
1 1 1  -16    7   19 o   83.050   8.0949   80.243   15.216   74.774   21.735   85.500   21.310   79.349   12.350   85.209   11.179 -5.859879 16.65792 
1 1 1  -16    7   20 o  380.171   15.785  1698.51  137.273   0.0000   0.0000  1698.51  137.273  ?   ?   380.171   15.785 0.000000 15.78533 
1 1 1  -16    7   21 o  244.019   8.8771  689.317   49.576  674.801   69.522  704.335   70.714  240.208   12.670  245.445   12.610 -5.236526 17.87566 
1 1 1  -16    7   22 o  165.492   7.3408  316.724   27.780   0.0000   0.0000  316.724   27.780  ?   ?   165.492   7.3408 0.000000 7.340751 
1 1 1  -16    7   23 o  110.232   7.5533  141.178   18.972   0.0000   0.0000  141.178   18.972  ?   ?   110.232   7.5533 0.000000 7.553251 
1 1 1  -16    7   24 o  152.102   7.4867  268.716   26.025   0.0000   0.0000  268.716   26.025  ?   ?   152.102   7.4867 0.000000 7.486685 
1 1 1  -16    7   25 o   68.632   7.9664   55.497   12.301   0.0000   0.0000   55.497   12.301  ?   ?    68.632   7.9664 0.000000 7.966381 
1 1 1  -16    7   26 o   45.058   9.3524   24.678   9.3439   0.0000   0.0000   24.678   9.3439  ?   ?    45.058   9.3524 0.000000 9.352448 
1 1 1  -16    7   27 o   34.806   13.967   8.4019   16.988   0.0000   0.0000   8.4019   16.988  ?   ?    34.806   13.967 0.000000 13.96737 
1 1 1  -16    7   28 o   54.595   15.640   38.496   20.577   0.0000   0.0000   38.496   20.577  ?   ?    54.595   15.640 0.000000 15.64010 
1 1 1  -16    7   29 o   25.025   11.280  -5.4685   13.667   0.0000   0.0000  -5.4685   13.667  ?   ?    25.025   11.280 0.000000 11.28044 
1 1 1  -16    7   30 o   96.734   7.1912  110.675   15.833   0.0000   0.0000  110.675   15.833  ?   ?    96.734   7.1912 0.000000 7.191184 
1 1 1  -16    7   31 o   90.812   7.2057   97.843   14.878   0.0000   0.0000   97.843   14.878  ?   ?    90.812   7.2057 0.000000 7.205749 
1 1 1  -16    7   32 o   83.480   7.3194   83.151   13.866   0.0000   0.0000   83.151   13.866  ?   ?    83.480   7.3194 0.000000 7.319419 
1 1 1  -16    7   33 o   61.027   9.3380   46.243   12.649   0.0000   0.0000   46.243   12.649  ?   ?    61.027   9.3380 0.000000 9.338024 
1 1 1  -16    7   34 o   39.988   10.284   20.583   9.4800   0.0000   0.0000   20.583   9.4800  ?   ?    39.988   10.284 0.000000 10.28381 
1 1 1  -16    8    1 o  102.483   7.1055  121.046   16.590  117.112   23.041  125.280   23.906  100.501   10.139  103.979   10.158 -3.478134 14.35279 
1 1 1  -16    8    2 o  105.047   7.2512  127.189   17.355  121.347   23.865  133.747   25.283  102.291   10.318  107.431   10.396 -5.140465 14.64689 
1 1 1  -16    8    3 o  374.929   10.457  1615.62   89.793  1536.89  127.475  1693.16  126.502  365.109   15.264  383.369   14.420 -18.25943 20.99788 
1 1 1  -16    8    4 o  553.086   13.868  3521.98  175.696  3552.57  248.965  3491.64  247.982  554.256   19.625  549.452   19.719 4.803345 27.82101 
1 1 1  -16    8    5 o  410.744   11.132  1940.59  104.726  1944.15  148.417  1937.06  147.794  410.394   15.805  409.651   15.767 0.7432556 22.32504 
1 1 1  -16    8    6 o  265.669   8.7129  811.422   52.993  815.710   75.110  807.172   74.778  265.972   12.352  264.572   12.363 1.400024 17.47648 
1 1 1  -16    8    7 o  288.337   9.0816  956.100   59.954  965.595   84.964  946.683   84.614  289.292   12.843  286.428   12.920 2.863770 18.21727 
1 1 1  -16    8    8 o  392.877   15.482  1785.20  139.168  1785.20  139.168   0.0000   0.0000  392.877   15.482  ?   ?  0.000000 15.48225 
1 1 1  -16    8    9 o  332.493   13.996  1277.97  106.444  1277.97  106.444   0.0000   0.0000  332.493   13.996  ?   ?  0.000000 13.99626 
1 1 1  -16    8   10 o  234.197   11.989  633.726   64.151  633.726   64.151   0.0000   0.0000  234.197   11.989  ?   ?  0.000000 11.98863 
1 1 1  -16    8   11 o  185.027   11.271  395.917   47.583  395.917   47.583   0.0000   0.0000  185.027   11.271  ?   ?  0.000000 11.27147 
1 1 1  -16    8   12 o  389.582   15.530  1762.07  138.422  1762.07  138.422   0.0000   0.0000  389.582   15.530  ?   ?  0.000000 15.53024 
1 1 1  -16    8   13 o  255.040   12.445  753.289   72.542  753.289   72.542   0.0000   0.0000  255.040   12.445  ?   ?  0.000000 12.44504 
1 1 1  -16    8   14 o  403.385   16.010  1895.33  147.754  1895.33  147.754   0.0000   0.0000  403.385   16.010  ?   ?  0.000000 16.00976 
1 1 1  -16    8   15 o  126.057   7.6818  183.477   22.093  172.175   31.481  194.444   31.013  121.545   11.433  129.379   10.548 -7.834007 15.55522 
1 1 1  -16    8   16 o  266.915   9.0115  821.970   55.061  776.870   77.977  866.821   77.761  258.509   13.202  273.310   12.444 -14.80066 18.14191 
1 1 1  -16    8   17 o  231.831   12.217  624.335   64.697  624.335   64.697   0.0000   0.0000  231.831   12.217  ?   ?  0.000000 12.21652 
1 1 1  -16    8   18 o  311.970   9.7590  1125.09   69.708  1158.65   98.876  1091.93   98.292  315.303   13.712  305.947   14.052 9.356537 19.63347 
1 1 1  -16    8   19 o  320.729   14.181  1202.41  104.009   0.0000   0.0000  1202.41  104.009  ?   ?   320.729   14.181 0.000000 14.18112 
1 1 1  -16    8   20 o  144.264   7.8542  240.693   25.877  246.759   36.709  234.701   36.484  145.441   11.094  141.772   11.320 3.669632 15.84944 
1 1 1  -16    8   21 o   82.864   8.1745   80.066   15.326   79.796   21.383   80.352   21.979   82.001   11.707   82.219   12.016 -0.2174911 16.77577 
1 1 1  -16    8   22 o  242.053   7.0667  676.796   39.171  606.586   70.184  708.560   47.207  226.787   13.561  247.300   8.3389 -20.51329 15.92010 
1 1 1  -16    8   23 o   52.536   9.7050   33.119   11.258   0.0000   0.0000   33.119   11.258  ?   ?    52.536   9.7050 0.000000 9.704973 
1 1 1  -16    8   24 o   99.499   13.027  119.265   29.002   0.0000   0.0000  119.265   29.002  ?   ?    99.499   13.027 0.000000 13.02726 
1 1 1  -16    8   25 o   37.805   10.215   17.371   9.0609   0.0000   0.0000   17.371   9.0609  ?   ?    37.805   10.215 0.000000 10.21487 
1 1 1  -16    8   26 o   89.528   7.4082   93.957   15.068   0.0000   0.0000   93.957   15.068  ?   ?    89.528   7.4082 0.000000 7.408193 
1 1 1  -16    8   27 o   89.969   13.636  100.440   27.245   0.0000   0.0000  100.440   27.245  ?   ?    89.969   13.636 0.000000 13.63644 
1 1 1  -16    8   28 o  115.536   13.024  165.056   33.896   0.0000   0.0000  165.056   33.896  ?   ?   115.536   13.024 0.000000 13.02423 
1 1 1  -16    8   29 o  122.606   13.085  187.609   36.210   0.0000   0.0000  187.609   36.210  ?   ?   122.606   13.085 0.000000 13.08506 
1 1 1  -16    8   30 o   50.987   16.456   34.352   21.896   0.0000   0.0000   34.352   21.896  ?   ?    50.987   16.456 0.000000 16.45626 
1 1 1  -16    8   31 o   40.048   9.1757   19.966   8.2429   0.0000   0.0000   19.966   8.2429  ?   ?    40.048   9.1757 0.000000 9.175680 
1 1 1  -16    8   32 o   97.222   7.2546  112.654   16.052   0.0000   0.0000  112.654   16.052  ?   ?    97.222   7.2546 0.000000 7.254578 
1 1 1  -16    8   33 o   79.689   7.5375   76.441   13.606   0.0000   0.0000   76.441   13.606  ?   ?    79.689   7.5375 0.000000 7.537505 
1 1 1  -16    9    1 o  472.434   12.216  2566.10  132.190  2456.50  187.494  2674.42  186.401  461.441   17.758  481.646   16.908 -20.20428 24.51967 
1 1 1  -16    9    2 o  759.485   18.102  6650.23  315.163  6476.31  446.518  6822.89  444.900  746.704   26.125  766.742   25.346 -20.03741 36.39995 
1 1 1  -16    9    3 o  400.888   10.890  1847.81   99.989  1902.53  142.267  1794.41  140.560  406.177   15.306  394.407   15.577 11.77051 21.83830 
1 1 1  -16    9    4 o  244.802   8.3800  688.781   46.959  676.742   66.928  700.454   65.902  242.292   12.088  246.555   11.693 -4.262848 16.81787 
1 1 1  -16    9    5 o  223.473   8.0959  574.107   41.407  606.060   59.050  543.196   58.078  229.309   11.268  217.010   11.718 12.29918 16.25620 
1 1 1  -16    9    6 o  314.676   9.4716  1138.82   68.248  1087.95   96.887  1188.92   96.153  306.977   13.803  321.046   13.092 -14.06924 19.02428 
1 1 1  -16    9    7 o  271.325   8.8277  846.710   54.835  849.775   77.922  843.703   77.180  271.344   12.561  270.382   12.485 0.9620056 17.71056 
1 1 1  -16    9    8 o  631.141   22.230  4646.90  321.130  4646.90  321.130   0.0000   0.0000  631.141   22.230  ?   ?  0.000000 22.22975 
1 1 1  -16    9    9 o  213.319   11.541  525.629   56.230  525.629   56.230   0.0000   0.0000  213.319   11.541  ?   ?  0.000000 11.54149 
1 1 1  -16    9   10 o  190.040   11.239  417.473   48.744  417.473   48.744   0.0000   0.0000  190.040   11.239  ?   ?  0.000000 11.23870 
1 1 1  -16    9   11 o  348.495   14.508  1407.48  115.653  1407.48  115.653   0.0000   0.0000  348.495   14.508  ?   ?  0.000000 14.50817 
1 1 1  -16    9   12 o  246.028   12.326  700.724   69.300  700.724   69.300   0.0000   0.0000  246.028   12.326  ?   ?  0.000000 12.32634 
1 1 1  -16    9   13 o  368.243   15.086  1576.18  127.080  1576.18  127.080   0.0000   0.0000  368.243   15.086  ?   ?  0.000000 15.08562 
1 1 1  -16    9   14 o  365.582   15.062  1555.08  125.964  1555.08  125.964   0.0000   0.0000  365.582   15.062  ?   ?  0.000000 15.06233 
1 1 1  -16    9   15 o   87.592   12.096   90.394   23.642   90.394   23.642   0.0000   0.0000   87.592   12.096  ?   ?  0.000000 12.09649 
1 1 1  -16    9   16 o  248.078   12.558  714.764   71.183  714.764   71.183   0.0000   0.0000  248.078   12.558  ?   ?  0.000000 12.55753 
1 1 1  -16    9   17 o  258.620   8.9638  772.142   53.063  746.175   75.392  797.634   74.699  253.225   13.031  261.995   12.473 -8.769821 18.03848 
1 1 1  -16    9   18 o  311.757   13.901  1134.01   99.100   0.0000   0.0000  1134.01   99.100  ?   ?   311.757   13.901 0.000000 13.90119 
1 1 1  -16    9   19 o  169.177   8.0663  330.740   31.193  323.213   44.313  338.133   43.918  166.495   11.684  170.403   11.307 -3.907516 16.25896 
1 1 1  -16    9   20 o  124.038   7.8307  178.186   22.153  168.791   31.157  187.792   31.505  119.997   11.465  126.745   10.950 -6.747566 15.85438 
1 1 1  -16    9   21 f   97.295   8.0128  110.090   17.714  110.616   25.143  109.572   24.960   96.788   11.560   96.330   11.532 0.4572449 16.32839 
1 1 1  -16    9   22 o   74.354   6.5109   64.251   10.986  116.468   19.986   41.640   13.151   99.844   8.8223   59.035   10.079 40.80864 13.39494 
1 1 1  -16    9   23 o  110.252   7.5467  141.432   18.959   0.0000   0.0000  141.432   18.959  ?   ?   110.252   7.5467 0.000000 7.546693 
1 1 1  -16    9   24 o   90.675   7.5776   96.080   15.607   0.0000   0.0000   96.080   15.607  ?   ?    90.675   7.5776 0.000000 7.577616 
1 1 1  -16    9   25 o  135.262   12.206  219.489   37.442   0.0000   0.0000  219.489   37.442  ?   ?   135.262   12.206 0.000000 12.20621 
1 1 1  -16    9   26 o  143.233   7.2086  239.509   23.594   0.0000   0.0000  239.509   23.594  ?   ?   143.233   7.2086 0.000000 7.208588 
1 1 1  -16    9   27 o  145.860   7.3304  249.138   24.433   0.0000   0.0000  249.138   24.433  ?   ?   145.860   7.3304 0.000000 7.330430 
1 1 1  -16    9   28 o  102.590   13.092  130.872   30.089   0.0000   0.0000  130.872   30.089  ?   ?   102.590   13.092 0.000000 13.09180 
1 1 1  -16    9   29 o   25.333   11.366  -4.6609   13.692   0.0000   0.0000  -4.6609   13.692  ?   ?    25.333   11.366 0.000000 11.36567 
1 1 1  -16    9   30 o   33.904   13.836   7.9172   16.991   0.0000   0.0000   7.9172   16.991  ?   ?    33.904   13.836 0.000000 13.83641 
1 1 1  -16    9   31 o   40.741   14.686   19.695   17.539   0.0000   0.0000   19.695   17.539  ?   ?    40.741   14.686 0.000000 14.68592 
1 1 1  -16    9   32 o   22.028   10.331 -11.2677   13.168   0.0000   0.0000 -11.2677   13.168  ?   ?    22.028   10.331 0.000000 10.33067 
1 1 1  -16    9   33 o   77.471   15.649   83.003   26.835   0.0000   0.0000   83.003   26.835  ?   ?    77.471   15.649 0.000000 15.64911 
1 1 1  -16   10    1 o  660.021   22.792  5046.69  344.341  5046.69  344.341   0.0000   0.0000  660.021   22.792  ?   ?  0.000000 22.79206 
1 1 1  -16   10    2 o  252.694   12.024  735.704   69.454  735.704   69.454   0.0000   0.0000  252.694   12.024  ?   ?  0.000000 12.02406 
1 1 1  -16   10    3 o  363.677   14.613  1525.67  121.581  1525.67  121.581   0.0000   0.0000  363.677   14.613  ?   ?  0.000000 14.61288 
1 1 1  -16   10    4 o  152.824   10.736  269.776   37.374  269.776   37.374   0.0000   0.0000  152.824   10.736  ?   ?  0.000000 10.73613 
1 1 1  -16   10    5 o  403.686   15.727  1883.27  145.267  1883.27  145.267   0.0000   0.0000  403.686   15.727  ?   ?  0.000000 15.72732 
1 1 1  -16   10    6 o   22.681   9.7656  -0.9287   9.1939  -0.9287   9.1939   0.0000   0.0000   22.681   9.7656  ?   ?  0.000000 9.765582 
1 1 1  -16   10    7 o   91.832   10.616   98.298   21.937   98.298   21.937   0.0000   0.0000   91.832   10.616  ?   ?  0.000000 10.61571 
1 1 1  -16   10    8 o  374.019   15.045  1618.89  128.740  1618.89  128.740   0.0000   0.0000  374.019   15.045  ?   ?  0.000000 15.04549 
1 1 1  -16   10    9 o  558.188   20.142  3631.78  257.319  3631.78  257.319   0.0000   0.0000  558.188   20.142  ?   ?  0.000000 20.14213 
1 1 1  -16   10   10 o  286.595   13.069  950.279   85.636  950.279   85.636   0.0000   0.0000  286.595   13.069  ?   ?  0.000000 13.06875 
1 1 1  -16   10   11 o  236.397   12.114  646.674   65.429  646.674   65.429   0.0000   0.0000  236.397   12.114  ?   ?  0.000000 12.11389 
1 1 1  -16   10   12 o  370.890   15.136  1598.22  128.424  1598.22  128.424   0.0000   0.0000  370.890   15.136  ?   ?  0.000000 15.13616 
1 1 1  -16   10   13 o  354.615   14.772  1461.73  119.824  1461.73  119.824   0.0000   0.0000  354.615   14.772  ?   ?  0.000000 14.77209 
1 1 1  -16   10   14 o  386.044   15.621  1736.51  137.954  1736.51  137.954   0.0000   0.0000  386.044   15.621  ?   ?  0.000000 15.62059 
1 1 1  -16   10   15 o  177.961   11.463  367.609   46.517  367.609   46.517   0.0000   0.0000  177.961   11.463  ?   ?  0.000000 11.46316 
1 1 1  -16   10   16 o  229.290   12.265  610.723   64.235  610.723   64.235   0.0000   0.0000  229.290   12.265  ?   ?  0.000000 12.26499 
1 1 1  -16   10   17 o  179.011   8.0200  369.874   32.828  366.923   46.960  372.695   45.910  177.623   11.596  179.098   11.239 -1.475159 16.14855 
1 1 1  -16   10   18 o  437.349   12.019  2221.42  120.388  2119.79  170.767  2321.83  169.747  424.062   17.604  444.459   16.689 -20.39664 24.25805 
1 1 1  -16   10   19 o  263.742   9.1397  804.621   55.177  782.617   78.520  826.085   77.552  258.803   13.279  266.106   12.750 -7.303223 18.40898 
1 1 1  -16   10   20 o  180.185   8.1759  375.697   33.684  376.956   47.826  374.458   47.447  179.609   11.679  179.026   11.624 0.5825195 16.47759 
1 1 1  -16   10   21 o   98.106   8.0460  112.008   17.937  120.540   24.953  102.886   25.801  101.179   10.931   93.016   12.409 8.163269 16.53749 
1 1 1  -16   10   22 o  114.438   8.0471  152.423   20.976  148.809   29.377  156.182   29.962  112.157   11.592  114.949   11.525 -2.791725 16.34692 
1 1 1  -16   10   23 o  104.170   7.3521  126.330   17.444   0.0000   0.0000  126.330   17.444  ?   ?   104.170   7.3521 0.000000 7.352144 
1 1 1  -16   10   24 o   81.083   7.7080   77.072   14.155   0.0000   0.0000   77.072   14.155  ?   ?    81.083   7.7080 0.000000 7.708031 
1 1 1  -16   10   25 o   40.103   9.3484   19.612   8.4351   0.0000   0.0000   19.612   8.4351  ?   ?    40.103   9.3484 0.000000 9.348370 
1 1 1  -16   10   26 o   22.942   8.7956   4.2955   6.4790   0.0000   0.0000   4.2955   6.4790  ?   ?    22.942   8.7956 0.000000 8.795574 
1 1 1  -16   10   27 o   41.786   9.3500   21.441   8.7325   0.0000   0.0000   21.441   8.7325  ?   ?    41.786   9.3500 0.000000 9.350034 
1 1 1  -16   10   28 o   54.544   8.0706   35.753   9.7872   0.0000   0.0000   35.753   9.7872  ?   ?    54.544   8.0706 0.000000 8.070558 
1 1 1  -16   10   29 o   27.202   9.1788   8.3658   6.7871   0.0000   0.0000   8.3658   6.7871  ?   ?    27.202   9.1788 0.000000 9.178847 
1 1 1  -16   10   30 o   31.968   9.1495   12.555   7.0454   0.0000   0.0000   12.555   7.0454  ?   ?    31.968   9.1495 0.000000 9.149517 
1 1 1  -16   10   31 o   62.037   16.074   52.805   23.043   0.0000   0.0000   52.805   23.043  ?   ?    62.037   16.074 0.000000 16.07384 
1 1 1  -16   10   32 o  113.342   13.931  168.363   35.437   0.0000   0.0000  168.363   35.437  ?   ?   113.342   13.931 0.000000 13.93119 
1 1 1  -16   11    1 o  254.782   12.084  747.999   70.378  747.999   70.378   0.0000   0.0000  254.782   12.084  ?   ?  0.000000 12.08399 
1 1 1  -16   11    2 o  477.721   17.579  2637.90  192.190  2637.90  192.190   0.0000   0.0000  477.721   17.579  ?   ?  0.000000 17.57918 
1 1 1  -16   11    3 o  261.176   12.277  786.537   73.299  786.537   73.299   0.0000   0.0000  261.176   12.277  ?   ?  0.000000 12.27677 
1 1 1  -16   11    4 o  257.122   12.221  762.574   71.828  762.574   71.828   0.0000   0.0000  257.122   12.221  ?   ?  0.000000 12.22084 
1 1 1  -16   11    5 o  162.046   10.834  303.375   40.016  303.375   40.016   0.0000   0.0000  162.046   10.834  ?   ?  0.000000 10.83415 
1 1 1  -16   11    6 o  139.592   10.657  225.467   33.845  225.467   33.845   0.0000   0.0000  139.592   10.657  ?   ?  0.000000 10.65693 
1 1 1  -16   11    7 o  330.537   13.935  1263.01  105.357  1263.01  105.357   0.0000   0.0000  330.537   13.935  ?   ?  0.000000 13.93545 
1 1 1  -16   11    8 o  244.594   12.115  691.211   67.721  691.211   67.721   0.0000   0.0000  244.594   12.115  ?   ?  0.000000 12.11521 
1 1 1  -16   11    9 o  224.333   11.772  581.735   60.328  581.735   60.328   0.0000   0.0000  224.333   11.772  ?   ?  0.000000 11.77194 
1 1 1  -16   11   10 o  538.506   19.668  3387.61  242.391  3387.61  242.391   0.0000   0.0000  538.506   19.668  ?   ?  0.000000 19.66784 
1 1 1  -16   11   11 o  340.175   14.358  1342.51  111.714  1342.51  111.714   0.0000   0.0000  340.175   14.358  ?   ?  0.000000 14.35761 
1 1 1  -16   11   12 o   47.440   13.658   26.640   15.656   26.640   15.656   0.0000   0.0000   47.440   13.658  ?   ?  0.000000 13.65836 
1 1 1  -16   11   13 o  580.994   21.103  3975.96  280.597  3975.96  280.597   0.0000   0.0000  580.994   21.103  ?   ?  0.000000 21.10255 
1 1 1  -16   11   14 o  193.783   11.553  435.564   51.091  435.564   51.091   0.0000   0.0000  193.783   11.553  ?   ?  0.000000 11.55326 
1 1 1  -16   11   15 o  214.371   11.984  533.460   58.659  533.460   58.659   0.0000   0.0000  214.371   11.984  ?   ?  0.000000 11.98408 
1 1 1  -16   11   16 o  327.368   14.375  1249.45  107.620  1249.45  107.620   0.0000   0.0000  327.368   14.375  ?   ?  0.000000 14.37531 
1 1 1  -16   11   18 o   73.608   8.2859   63.259   13.739   44.904   20.065   79.464   18.853   60.824   14.580   82.267   10.216 -21.44277 17.80250 
1 1 1  -16   11   19 f  271.377   9.2612  852.672   57.531  803.711   81.973  900.198   80.763  261.904   13.701  277.626   12.724 -15.72260 18.69749 
1 1 1  -16   11   20 o  134.632   8.0578  210.140   24.756  191.877   34.931  228.569   35.089  127.712   12.074  139.760   11.042 -12.04784 16.36171 
1 1 1  -16   11   21 o  118.900   8.0471  164.320   21.805  149.538   30.692  179.382   30.983  112.404   12.101  123.521   11.059 -11.11704 16.39315 
1 1 1  -16   11   22 o   65.669   10.292   51.508   14.985   42.661   24.174   57.029   19.097   58.751   16.989   68.561   12.615 -9.809555 21.16086 
1 1 1  -16   11   23 o   85.930   6.5696   85.903   12.843   84.261   27.319   86.369   14.552   82.671   14.966   85.983   7.4561 -3.311600 16.72025 
1 1 1  -16   11   24 o  136.688   7.3011  217.645   22.795   0.0000   0.0000  217.645   22.795  ?   ?   136.688   7.3011 0.000000 7.301132 
1 1 1  -16   11   25 o   27.816   9.5825   8.3624   7.4037   0.0000   0.0000   8.3624   7.4037  ?   ?    27.816   9.5825 0.000000 9.582548 
1 1 1  -16   11   26 o   96.755   8.8746  111.024   19.465   0.0000   0.0000  111.024   19.465  ?   ?    96.755   8.8746 0.000000 8.874603 
1 1 1  -16   11   27 o   97.031   7.1221  110.644   15.732   0.0000   0.0000  110.644   15.732  ?   ?    97.031   7.1221 0.000000 7.122060 
1 1 1  -16   11   28 o   29.166   9.2865   10.020   6.9901   0.0000   0.0000   10.020   6.9901  ?   ?    29.166   9.2865 0.000000 9.286535 
1 1 1  -16   11   29 o   31.053   9.0098   11.767   6.7882   0.0000   0.0000   11.767   6.7882  ?   ?    31.053   9.0098 0.000000 9.009794 
1 1 1  -16   11   30 o   24.358   9.0094   5.7761   6.6638   0.0000   0.0000   5.7761   6.6638  ?   ?    24.358   9.0094 0.000000 9.009400 
1 1 1  -16   11   31 o  117.486   7.1217  163.845   19.091   0.0000   0.0000  163.845   19.091  ?   ?   117.486   7.1217 0.000000 7.121684 
1 1 1  -16   12    1 o  276.163   12.504  879.212   78.955  879.212   78.955   0.0000   0.0000  276.163   12.504  ?   ?  0.000000 12.50380 
1 1 1  -16   12    2 o  366.286   14.635  1548.73  122.645  1548.73  122.645   0.0000   0.0000  366.286   14.635  ?   ?  0.000000 14.63538 
1 1 1  -16   12    3 o  452.491   16.944  2368.82  175.447  2368.82  175.447   0.0000   0.0000  452.491   16.944  ?   ?  0.000000 16.94357 
1 1 1  -16   12    4 o   24.161   10.426  -1.2437   10.525  -1.2437   10.525   0.0000   0.0000   24.161   10.426  ?   ?  0.000000 10.42610 
1 1 1  -16   12    5 o  504.456   18.499  2953.16  213.572  2953.16  213.572   0.0000   0.0000  504.456   18.499  ?   ?  0.000000 18.49938 
1 1 1  -16   12    6 o  322.254   13.777  1200.33  101.545  1200.33  101.545   0.0000   0.0000  322.254   13.777  ?   ?  0.000000 13.77730 
1 1 1  -16   12    7 o  106.458   10.503  131.692   25.299  131.692   25.299   0.0000   0.0000  106.458   10.503  ?   ?  0.000000 10.50300 
1 1 1  -16   12    8 f  365.153   14.851  1544.65  124.056  1544.65  124.056   0.0000   0.0000  365.153   14.851  ?   ?  0.000000 14.85087 
1 1 1  -16   12    9 o  411.639   16.103  1967.96  151.665  1967.96  151.665   0.0000   0.0000  411.639   16.103  ?   ?  0.000000 16.10302 
1 1 1  -16   12   10 o  106.085   10.902  131.092   26.136  131.092   26.136   0.0000   0.0000  106.085   10.902  ?   ?  0.000000 10.90178 
1 1 1  -16   12   11 o  184.484   11.330  394.238   47.687  394.238   47.687   0.0000   0.0000  184.484   11.330  ?   ?  0.000000 11.33027 
1 1 1  -16   12   12 o  321.041   13.988  1196.87  102.702  1196.87  102.702   0.0000   0.0000  321.041   13.988  ?   ?  0.000000 13.98828 
1 1 1  -16   12   13 o  276.250   13.073  885.845   82.556  885.845   82.556   0.0000   0.0000  276.250   13.073  ?   ?  0.000000 13.07318 
1 1 1  -16   12   14 o   85.540   11.559   86.090   22.087   86.090   22.087   0.0000   0.0000   85.540   11.559  ?   ?  0.000000 11.55912 
1 1 1  -16   12   15 o  316.830   14.063  1168.89  101.884  1168.89  101.884   0.0000   0.0000  316.830   14.063  ?   ?  0.000000 14.06255 
1 1 1  -16   12   17 o  217.194   12.305  549.389   61.016  549.389   61.016   0.0000   0.0000  217.194   12.305  ?   ?  0.000000 12.30478 
1 1 1  -16   12   18 o  143.495   11.349  240.398   37.030  240.398   37.030   0.0000   0.0000  143.495   11.349  ?   ?  0.000000 11.34917 
1 1 1  -16   12   19 o   74.084   13.092   65.915   21.422   0.0000   0.0000   65.915   21.422  ?   ?    74.084   13.092 0.000000 13.09205 
1 1 1  -16   12   20 o  147.826   8.1260  253.451   27.432  221.453   38.850  285.266   38.739  137.027   12.505  156.153   10.890 -19.12532 16.58226 
1 1 1  -16   12   21 o  162.125   8.5296  305.673   31.590  339.698   46.655  276.868   42.927  169.745   12.068  153.066   12.338 16.67896 17.25884 
1 1 1  -16   12   22 o   31.137   11.520   9.0720   10.897  -5.3763   18.929   16.233   13.327   30.606   13.571   38.128   12.862 -7.522209 18.69726 
1 1 1  -16   12   23 o  152.294   8.5137  271.106   29.605  314.176   42.995  232.273   40.826  162.667   11.606  139.148   12.947 23.51872 17.38739 
1 1 1  -16   12   24 o   72.706   7.9084   62.299   12.969   0.0000   0.0000   62.299   12.969  ?   ?    72.706   7.9084 0.000000 7.908359 
1 1 1  -16   12   25 o  196.441   7.8750  451.571   35.392   0.0000   0.0000  451.571   35.392  ?   ?   196.441   7.8750 0.000000 7.874970 
1 1 1  -16   12   26 f  150.386   7.3328  264.895   25.204   0.0000   0.0000  264.895   25.204  ?   ?   150.386   7.3328 0.000000 7.332791 
1 1 1  -16   12   27 o   35.721   9.0999   15.699   7.4715   0.0000   0.0000   15.699   7.4715  ?   ?    35.721   9.0999 0.000000 9.099904 
1 1 1  -16   12   28 o   26.518   9.0053   7.8594   6.5334   0.0000   0.0000   7.8594   6.5334  ?   ?    26.518   9.0053 0.000000 9.005255 
1 1 1  -16   12   29 o  104.939   6.8855  129.755   16.473   0.0000   0.0000  129.755   16.473  ?   ?   104.939   6.8855 0.000000 6.885469 
1 1 1  -16   12   30 o   75.027   7.1524   66.959   12.153   0.0000   0.0000   66.959   12.153  ?   ?    75.027   7.1524 0.000000 7.152379 
1 1 1  -16   13    1 o  624.086   21.841  4526.61  311.999  4526.61  311.999   0.0000   0.0000  624.086   21.841  ?   ?  0.000000 21.84137 
1 1 1  -16   13    2 o  457.566   17.073  2423.13  178.775  2423.13  178.775   0.0000   0.0000  457.566   17.073  ?   ?  0.000000 17.07323 
1 1 1  -16   13    3 o  376.457   14.936  1638.09  128.640  1638.09  128.640   0.0000   0.0000  376.457   14.936  ?   ?  0.000000 14.93563 
1 1 1  -16   13    4 o  306.753   13.306  1086.85   93.346  1086.85   93.346   0.0000   0.0000  306.753   13.306  ?   ?  0.000000 13.30578 
1 1 1  -16   13    5 o   89.987   10.652   94.472   21.548   94.472   21.548   0.0000   0.0000   89.987   10.652  ?   ?  0.000000 10.65180 
1 1 1  -16   13    6 o  751.128   25.996  6638.16  446.961  6638.16  446.961   0.0000   0.0000  751.128   25.996  ?   ?  0.000000 25.99627 
1 1 1  -16   13    7 f  206.693   11.500  493.835   54.275  493.835   54.275   0.0000   0.0000  206.693   11.500  ?   ?  0.000000 11.49989 
1 1 1  -16   13    8 o  265.866   12.566  817.732   76.373  817.732   76.373   0.0000   0.0000  265.866   12.566  ?   ?  0.000000 12.56635 
1 1 1  -16   13    9 o  154.721   10.863  277.294   38.284  277.294   38.284   0.0000   0.0000  154.721   10.863  ?   ?  0.000000 10.86258 
1 1 1  -16   13   10 o   69.742   12.040   57.747   18.554   57.747   18.554   0.0000   0.0000   69.742   12.040  ?   ?  0.000000 12.03981 
1 1 1  -16   13   11 o  155.805   11.038  281.534   39.171  281.534   39.171   0.0000   0.0000  155.805   11.038  ?   ?  0.000000 11.03848 
1 1 1  -16   13   12 o  289.529   13.311  973.082   88.113  973.082   88.113   0.0000   0.0000  289.529   13.311  ?   ?  0.000000 13.31104 
1 1 1  -16   13   13 o  120.111   11.246  168.110   30.607  168.110   30.607   0.0000   0.0000  120.111   11.246  ?   ?  0.000000 11.24645 
1 1 1  -16   13   14 o   61.509   13.534   45.590   18.565   45.590   18.565   0.0000   0.0000   61.509   13.534  ?   ?  0.000000 13.53446 
1 1 1  -16   13   16 o  309.895   14.022  1120.79   99.360  1120.79   99.360   0.0000   0.0000  309.895   14.022  ?   ?  0.000000 14.02246 
1 1 1  -16   13   18 o  239.464   12.765  670.428   69.820  670.428   69.820   0.0000   0.0000  239.464   12.765  ?   ?  0.000000 12.76475 
1 1 1  -16   13   19 o  118.361   11.542  164.710   30.920  164.710   30.920   0.0000   0.0000  118.361   11.542  ?   ?  0.000000 11.54201 
1 1 1  -16   13   20 o   82.807   12.235   81.959   22.528   81.959   22.528   0.0000   0.0000   82.807   12.235  ?   ?  0.000000 12.23544 
1 1 1  -16   13   21 o  190.096   8.6185  420.632   37.460  537.985   54.684  316.868   51.421  213.948   11.188  162.895   13.903 51.05325 17.84550 
1 1 1  -16   13   22 o   21.246   9.5061  -3.9152   9.5079   2.7158   17.368  -6.7528   11.362   32.617   13.707   22.256   10.133 10.36011 17.04594 
1 1 1  -16   13   23 o   61.023   10.878   45.152   14.660   54.607   24.063   39.572   18.486   65.685   16.106   56.272   14.302 9.412952 21.53941 
1 1 1  -16   13   24 o   48.501   9.1572   28.463   9.8084   0.0000   0.0000   28.463   9.8084  ?   ?    48.501   9.1572 0.000000 9.157243 
1 1 1  -16   13   25 f  130.077   7.2575  197.925   21.556   0.0000   0.0000  197.925   21.556  ?   ?   130.077   7.2575 0.000000 7.257520 
1 1 1  -16   13   26 o   90.748   7.1660   96.820   14.787   0.0000   0.0000   96.820   14.787  ?   ?    90.748   7.1660 0.000000 7.165999 
1 1 1  -16   13   27 o   65.856   7.5077   51.542   11.132   0.0000   0.0000   51.542   11.132  ?   ?    65.856   7.5077 0.000000 7.507670 
1 1 1  -16   13   28 o  113.145   7.0277  150.730   18.139   0.0000   0.0000  150.730   18.139  ?   ?   113.145   7.0277 0.000000 7.027743 
1 1 1  -16   13   29 o   79.826   7.1775   75.567   12.995   0.0000   0.0000   75.567   12.995  ?   ?    79.826   7.1775 0.000000 7.177522 
1 1 1  -16   14    1 o  292.915   8.9795  986.737   60.226  963.389   86.345  1008.86   84.045  288.884   13.072  295.736   12.424 -6.851685 18.03453 
1 1 1  -16   14    2 o  269.906   8.6541  837.854   53.477  815.023   76.726  859.424   74.577  265.687   12.633  272.947   11.948 -7.259430 17.38813 
1 1 1  -16   14    3 o  229.060   11.614  605.657   60.785  605.657   60.785   0.0000   0.0000  229.060   11.614  ?   ?  0.000000 11.61369 
1 1 1  -16   14    4 o  267.683   12.453  827.612   76.205  827.612   76.205   0.0000   0.0000  267.683   12.453  ?   ?  0.000000 12.45252 
1 1 1  -16   14    5 o  481.063   17.860  2688.24  196.615  2688.24  196.615   0.0000   0.0000  481.063   17.860  ?   ?  0.000000 17.85953 
1 1 1  -16   14    6 o  477.388   17.826  2650.07  194.745  2650.07  194.745   0.0000   0.0000  477.388   17.826  ?   ?  0.000000 17.82620 
1 1 1  -16   14    7 o  465.969   17.555  2526.65  187.187  2526.65  187.187   0.0000   0.0000  465.969   17.555  ?   ?  0.000000 17.55486 
1 1 1  -16   14    8 o   55.869   12.614   37.471   15.771   37.471   15.771   0.0000   0.0000   55.869   12.614  ?   ?  0.000000 12.61364 
1 1 1  -16   14    9 o  187.125   11.268  405.447   48.113  405.447   48.113   0.0000   0.0000  187.125   11.268  ?   ?  0.000000 11.26812 
1 1 1  -16   14   10 o  310.208   13.682  1116.59   97.061  1116.59   97.061   0.0000   0.0000  310.208   13.682  ?   ?  0.000000 13.68246 
1 1 1  -16   14   11 o  369.055   15.175  1585.05  128.112  1585.05  128.112   0.0000   0.0000  369.055   15.175  ?   ?  0.000000 15.17497 
1 1 1  -16   14   12 o   84.515   11.586   84.055   21.857   84.055   21.857   0.0000   0.0000   84.515   11.586  ?   ?  0.000000 11.58567 
1 1 1  -16   14   13 o   80.807   11.984   77.154   21.528   77.154   21.528   0.0000   0.0000   80.807   11.984  ?   ?  0.000000 11.98401 
1 1 1  -16   14   15 o  226.130   12.275  594.872   63.392  594.872   63.392   0.0000   0.0000  226.130   12.275  ?   ?  0.000000 12.27468 
1 1 1  -16   14   16 o  230.357   12.433  618.133   65.412  618.133   65.412   0.0000   0.0000  230.357   12.433  ?   ?  0.000000 12.43273 
1 1 1  -16   14   17 o  142.938   11.546  238.820   37.510  238.820   37.510   0.0000   0.0000  142.938   11.546  ?   ?  0.000000 11.54552 
1 1 1  -16   14   18 o   81.675   12.831   79.697   23.233   79.697   23.233   0.0000   0.0000   81.675   12.831  ?   ?  0.000000 12.83099 
1 1 1  -16   14   19 o   66.905   12.876   54.157   19.031   54.157   19.031   0.0000   0.0000   66.905   12.876  ?   ?  0.000000 12.87557 
1 1 1  -16   14   20 o   82.288   14.111   82.239   25.662   82.239   25.662   0.0000   0.0000   82.288   14.111  ?   ?  0.000000 14.11135 
1 1 1  -16   14   21 o   78.038   15.329   75.286   26.444   75.286   26.444   0.0000   0.0000   78.038   15.329  ?   ?  0.000000 15.32877 
1 1 1  -16   14   22 o   19.313   8.9954  -8.6994   9.7051   11.885   17.168 -18.3667   11.765   37.223   14.306   18.722   9.0459 18.50141 16.92573 
1 1 1  -16   14   23 o  130.567   8.4685  199.970   25.211  225.699   37.328  178.391   34.186  137.226   11.986  121.689   12.429 15.53650 17.26677 
1 1 1  -16   14   24 o   56.267   13.696   39.811   17.498   0.0000   0.0000   39.811   17.498  ?   ?    56.267   13.696 0.000000 13.69626 
1 1 1  -16   14   25 o   70.982   7.6139   59.579   12.196   0.0000   0.0000   59.579   12.196  ?   ?    70.982   7.6139 0.000000 7.613948 
1 1 1  -16   14   26 o   69.188   7.5147   56.746   11.728   0.0000   0.0000   56.746   11.728  ?   ?    69.188   7.5147 0.000000 7.514690 
1 1 1  -16   14   27 o  140.380   7.1203  231.638   22.839   0.0000   0.0000  231.638   22.839  ?   ?   140.380   7.1203 0.000000 7.120262 
1 1 1  -16   14   28 o   94.000   7.0293  104.254   15.038   0.0000   0.0000  104.254   15.038  ?   ?    94.000   7.0293 0.000000 7.029318 
1 1 1  -16   14   29 o   26.764   8.9630   8.1950   6.4724   0.0000   0.0000   8.1950   6.4724  ?   ?    26.764   8.9630 0.000000 8.963028 
1 1 1  -16   15    1 o  259.422   8.4659  774.044   50.280  724.581   72.426  820.062   69.858  250.450   12.656  266.659   11.454 -16.20918 17.06949 
1 1 1  -16   15    2 o  188.232   7.4891  407.552   32.252  436.867   46.671  380.757   44.620  194.576   10.502  181.580   10.768 12.99594 15.04110 
1 1 1  -16   15    3 o  151.818   7.1683  265.273   24.878  285.992   36.223  246.776   34.226  157.346   10.096  146.090   10.285 11.25574 14.41222 
1 1 1  -16   15    4 o  134.273   10.510  208.796   32.094  208.796   32.094   0.0000   0.0000  134.273   10.510  ?   ?  0.000000 10.51032 
1 1 1  -16   15    5 o  501.723   18.456  2930.64  211.913  2930.64  211.913   0.0000   0.0000  501.723   18.456  ?   ?  0.000000 18.45586 
1 1 1  -16   15    6 o   69.084   11.906   56.596   18.175   56.596   18.175   0.0000   0.0000   69.084   11.906  ?   ?  0.000000 11.90568 
1 1 1  -16   15    7 o  424.879   16.470  2099.60  160.115  2099.60  160.115   0.0000   0.0000  424.879   16.470  ?   ?  0.000000 16.46991 
1 1 1  -16   15    8 o  413.432   16.206  1988.93  153.300  1988.93  153.300   0.0000   0.0000  413.432   16.206  ?   ?  0.000000 16.20624 
1 1 1  -16   15    9 o  214.753   11.683  534.156   57.301  534.156   57.301   0.0000   0.0000  214.753   11.683  ?   ?  0.000000 11.68314 
1 1 1  -16   15   10 o   87.739   11.275   90.321   22.154   90.321   22.154   0.0000   0.0000   87.739   11.275  ?   ?  0.000000 11.27478 
1 1 1  -16   15   12 o  148.546   11.156  256.401   37.713  256.401   37.713   0.0000   0.0000  148.546   11.156  ?   ?  0.000000 11.15609 
1 1 1  -16   15   14 o  258.335   12.950  776.879   76.450  776.879   76.450   0.0000   0.0000  258.335   12.950  ?   ?  0.000000 12.95040 
1 1 1  -16   15   15 f  110.188   11.906  142.405   29.597  142.405   29.597   0.0000   0.0000  110.188   11.906  ?   ?  0.000000 11.90564 
1 1 1  -16   15   16 o   65.170   12.363   50.973   17.794   50.973   17.794   0.0000   0.0000   65.170   12.363  ?   ?  0.000000 12.36258 
1 1 1  -16   15   17 o   42.427   13.707   20.528   15.188   20.528   15.188   0.0000   0.0000   42.427   13.707  ?   ?  0.000000 13.70653 
1 1 1  -16   15   18 o  117.182   11.875  161.864   31.461  161.864   31.461   0.0000   0.0000  117.182   11.875  ?   ?  0.000000 11.87542 
1 1 1  -16   15   19 o  171.404   12.315  346.469   48.066  346.469   48.066   0.0000   0.0000  171.404   12.315  ?   ?  0.000000 12.31467 
1 1 1  -16   15   20 o   79.653   14.346   77.572   25.232   77.572   25.232   0.0000   0.0000   79.653   14.346  ?   ?  0.000000 14.34577 
1 1 1  -16   15   21 o   79.110   15.792   77.935   27.636   77.935   27.636   0.0000   0.0000   79.110   15.792  ?   ?  0.000000 15.79182 
1 1 1  -16   15   22 o  155.780   12.682  291.121   44.899  291.121   44.899   0.0000   0.0000  155.780   12.682  ?   ?  0.000000 12.68220 
1 1 1  -16   15   23 o  127.584   13.120  197.611   37.826  197.611   37.826   0.0000   0.0000  127.584   13.120  ?   ?  0.000000 13.11960 
1 1 1  -16   15   24 o   88.523   7.7832   92.299   15.634   79.536   28.287   97.913   18.760   78.741   16.211   90.745   9.1425 -12.00386 18.61116 
1 1 1  -16   15   25 o   61.433   8.0246   45.010   11.031   0.0000   0.0000   45.010   11.031  ?   ?    61.433   8.0246 0.000000 8.024607 
1 1 1  -16   15   26 o   85.200   7.0900   85.546   13.723   0.0000   0.0000   85.546   13.723  ?   ?    85.200   7.0900 0.000000 7.089989 
1 1 1  -16   15   27 o   51.827   8.0600   32.388   9.2651   0.0000   0.0000   32.388   9.2651  ?   ?    51.827   8.0600 0.000000 8.060039 
1 1 1  -16   15   28 o   34.415   9.2684   14.658   7.4744   0.0000   0.0000   14.658   7.4744  ?   ?    34.415   9.2684 0.000000 9.268353 
1 1 1  -16   16    1 o  533.296   13.436  3283.22  164.133  3266.24  233.977  3299.67  230.306  529.924   19.292  532.793   18.886 -2.869324 26.99754 
1 1 1  -16   16    2 o  288.862   8.9424  960.232   59.145  914.198   85.054  1003.34   82.302  281.177   13.232  294.782   12.205 -13.60516 18.00183 
1 1 1  -16   16    3 o  113.820   6.9442  149.334   18.033  156.779   26.510  142.922   24.601  116.287   10.043  111.026   9.7651 5.261032 14.00776 
1 1 1  -16   16    4 o  389.844   10.671  1751.94   95.274  1827.97  136.251  1679.20  133.274  397.131   14.993  380.514   15.310 16.61740 21.42835 
1 1 1  -16   16    5 o  494.292   12.732  2823.36  144.149  2774.82  205.425  2870.44  202.326  487.879   18.400  496.488   17.805 -8.609497 25.60452 
1 1 1  -16   16    6 o  578.851   20.814  3928.11  275.752  3928.11  275.752   0.0000   0.0000  578.851   20.814  ?   ?  0.000000 20.81428 
1 1 1  -16   16    7 o  147.618   10.822  252.633   36.369  252.633   36.369   0.0000   0.0000  147.618   10.822  ?   ?  0.000000 10.82224 
1 1 1  -16   16    8 o   72.723   11.876   62.640   19.116   62.640   19.116   0.0000   0.0000   72.723   11.876  ?   ?  0.000000 11.87594 
1 1 1  -16   16    9 o  186.792   11.289  404.354   48.117  404.354   48.117   0.0000   0.0000  186.792   11.289  ?   ?  0.000000 11.28942 
1 1 1  -16   16   10 f  290.739   13.293  981.356   88.366  981.356   88.366   0.0000   0.0000  290.739   13.293  ?   ?  0.000000 13.29326 
1 1 1  -16   16   11 o  216.020   11.910  541.438   58.752  541.438   58.752   0.0000   0.0000  216.020   11.910  ?   ?  0.000000 11.91011 
1 1 1  -16   16   13 o  313.680   14.060  1147.24  100.850  1147.24  100.850   0.0000   0.0000  313.680   14.060  ?   ?  0.000000 14.06031 
1 1 1  -16   16   14 o  195.079   11.872  442.854   52.843  442.854   52.843   0.0000   0.0000  195.079   11.872  ?   ?  0.000000 11.87248 
1 1 1  -16   16   15 o   73.700   13.504   65.221   21.975   65.221   21.975   0.0000   0.0000   73.700   13.504  ?   ?  0.000000 13.50385 
1 1 1  -16   16   16 o  260.349   13.121  793.202   78.059  793.202   78.059   0.0000   0.0000  260.349   13.121  ?   ?  0.000000 13.12106 
1 1 1  -16   16   17 o   34.596   12.345   12.059   12.360   12.059   12.360   0.0000   0.0000   34.596   12.345  ?   ?  0.000000 12.34534 
1 1 1  -16   16   18 f   68.916   16.337   58.754   25.415   58.754   25.415   0.0000   0.0000   68.916   16.337  ?   ?  0.000000 16.33720 
1 1 1  -16   16   19 o   98.068   13.920  116.057   30.416  116.057   30.416   0.0000   0.0000   98.068   13.920  ?   ?  0.000000 13.92014 
1 1 1  -16   16   20 o  113.439   12.667  154.058   32.380  154.058   32.380   0.0000   0.0000  113.439   12.667  ?   ?  0.000000 12.66713 
1 1 1  -16   16   21 o  126.012   12.849  190.937   36.600  190.937   36.600   0.0000   0.0000  126.012   12.849  ?   ?  0.000000 12.84931 
1 1 1  -16   16   22 f   75.587   15.191   71.725   25.409   71.725   25.409   0.0000   0.0000   75.587   15.191  ?   ?  0.000000 15.19108 
1 1 1  -16   16   23 f   44.988   15.970   22.815   20.657   22.815   20.657   0.0000   0.0000   44.988   15.970  ?   ?  0.000000 15.96992 
1 1 1  -16   16   24 f  104.902   13.952  136.774   32.720  136.774   32.720   0.0000   0.0000  104.902   13.952  ?   ?  0.000000 13.95161 
1 1 1  -16   16   25 o   66.014   10.071   53.036   14.759   0.0000   0.0000   53.036   14.759  ?   ?    66.014   10.071 0.000000 10.07117 
1 1 1  -16   16   27 o   65.766   9.1253   52.410   13.388   0.0000   0.0000   52.410   13.388  ?   ?    65.766   9.1253 0.000000 9.125260 
1 1 1  -16   17    1 o  543.676   13.753  3415.97  171.268  3149.99  244.212  3673.41  240.256  519.446   20.549  561.879   18.678 -42.43329 27.76921 
1 1 1  -16   17    2 o  409.381   11.084  1932.49  103.926  1817.69  148.806  2041.80  145.207  395.608   16.444  419.745   15.115 -24.13754 22.33533 
1 1 1  -16   17    3 o  303.792   9.1971  1062.85   63.977  1017.83   92.018  1104.97   89.011  296.456   13.576  309.130   12.587 -12.67365 18.51301 
1 1 1  -16   17    4 o  242.384   8.2388  676.362   45.713  679.557   66.112  673.436   63.276  242.377   11.935  241.365   11.469 1.012238 16.55225 
1 1 1  -16   17    5 o  298.176   9.1177  1024.33   62.251  1027.01   89.519  1021.82   86.626  297.748   13.147  297.087   12.749 0.6611328 18.31368 
1 1 1  -16   17    6 o  201.987   7.8182  469.866   36.133  430.588   52.445  505.357   49.853  192.727   11.929  209.111   10.433 -16.38345 15.84724 
1 1 1  -16   17    7 o  115.957   7.1316  155.140   18.866  150.550   27.736  159.093   25.737  113.738   10.765  117.113   9.6727 -3.374886 14.47259 
1 1 1  -16   17    8 o   50.085   12.993   30.117   15.044   30.117   15.044   0.0000   0.0000   50.085   12.993  ?   ?  0.000000 12.99331 
1 1 1  -16   17    9 o  314.293   13.841  1147.67   99.478  1147.67   99.478   0.0000   0.0000  314.293   13.841  ?   ?  0.000000 13.84075 
1 1 1  -16   17   10 o  403.974   16.087  1905.10  148.681  1905.10  148.681   0.0000   0.0000  403.974   16.087  ?   ?  0.000000 16.08687 
1 1 1  -16   17   13 o  149.923   11.323  261.763   38.629  261.763   38.629   0.0000   0.0000  149.923   11.323  ?   ?  0.000000 11.32319 
1 1 1  -16   17   14 o  405.941   16.455  1939.12  152.816  1939.12  152.816   0.0000   0.0000  405.941   16.455  ?   ?  0.000000 16.45537 
1 1 1  -16   17   15 o  300.997   14.008  1062.00   96.393  1062.00   96.393   0.0000   0.0000  300.997   14.008  ?   ?  0.000000 14.00805 
1 1 1  -16   17   16 o  179.098   11.901  375.595   48.586  375.595   48.586   0.0000   0.0000  179.098   11.901  ?   ?  0.000000 11.90121 
1 1 1  -16   17   17 o  162.329   12.505  310.550   46.178  310.550   46.178   0.0000   0.0000  162.329   12.505  ?   ?  0.000000 12.50540 
1 1 1  -16   17   18 o   68.938   16.414   59.128   25.566   59.128   25.566   0.0000   0.0000   68.938   16.414  ?   ?  0.000000 16.41412 
1 1 1  -16   17   19 o   56.806   17.239   39.688   24.409   39.688   24.409   0.0000   0.0000   56.806   17.239  ?   ?  0.000000 17.23893 
1 1 1  -16   17   20 o   55.129   15.803   37.829   21.001   37.829   21.001   0.0000   0.0000   55.129   15.803  ?   ?  0.000000 15.80253 
1 1 1  -16   17   21 o  108.436   13.312  142.829   32.397  142.829   32.397   0.0000   0.0000  108.436   13.312  ?   ?  0.000000 13.31172 
1 1 1  -16   17   22 o  108.022   13.454  142.717   32.596  142.717   32.596   0.0000   0.0000  108.022   13.454  ?   ?  0.000000 13.45362 
1 1 1  -16   17   23 o   96.415   14.261  115.847   30.571  115.847   30.571   0.0000   0.0000   96.415   14.261  ?   ?  0.000000 14.26100 
1 1 1  -16   17   24 o   41.919   15.612   18.581   20.073   18.581   20.073   0.0000   0.0000   41.919   15.612  ?   ?  0.000000 15.61157 
1 1 1  -16   17   25 o  136.011   9.6411  221.436   29.866   0.0000   0.0000  221.436   29.866  ?   ?   136.011   9.6411 0.000000 9.641055 
1 1 1  -16   17   26 o   54.415   9.8014   36.364   11.777   0.0000   0.0000   36.364   11.777  ?   ?    54.415   9.8014 0.000000 9.801421 
1 1 1  -16   18    1 f  362.406   10.210  1513.69   84.737  1397.65  121.946  1622.03  117.831  347.018   15.367  374.338   13.754 -27.32050 20.62351 
1 1 1  -16   18    2 o   49.586   8.0924   28.997   8.8819   21.687   13.837   34.120   11.583   43.132   12.956   53.614   9.7849 -10.48114 16.23561 
1 1 1  -16   18    3 o  232.990   8.0744  624.987   43.062  619.721   62.622  629.710   59.310  231.416   11.844  233.410   11.116 -1.993317 16.24318 
1 1 1  -16   18    4 o  295.278   9.0890  1004.63   61.451  938.529   88.581  1065.95   85.320  284.456   13.624  303.518   12.288 -19.06171 18.34625 
1 1 1  -16   18    5 o  199.316   7.7295  457.522   35.251  436.346   51.355  476.389   48.474  194.062   11.596  202.999   10.452 -8.937225 15.61135 
1 1 1  -16   18    6 o   95.801   7.1128  106.079   15.510  106.753   23.413  105.551   20.704   95.580   10.879   95.234   9.6149 0.3454208 14.51865 
1 1 1  -16   18    7 o  178.082   7.5687  365.390   30.828  355.802   45.173  373.748   42.177  175.165   11.310  179.723   10.280 -4.557724 15.28363 
1 1 1  -16   18    8 o  226.470   11.956  594.679   61.850  594.679   61.850   0.0000   0.0000  226.470   11.956  ?   ?  0.000000 11.95563 
1 1 1  -16   18    9 o  407.982   16.204  1943.75  151.255  1943.75  151.255   0.0000   0.0000  407.982   16.204  ?   ?  0.000000 16.20439 
1 1 1  -16   18   11 o  203.670   11.822  482.117   54.959  482.117   54.959   0.0000   0.0000  203.670   11.822  ?   ?  0.000000 11.82188 
1 1 1  -16   18   12 o  221.413   12.141  570.313   61.391  570.313   61.391   0.0000   0.0000  221.413   12.141  ?   ?  0.000000 12.14136 
1 1 1  -16   18   13 o  242.403   12.670  685.240   70.160  685.240   70.160   0.0000   0.0000  242.403   12.670  ?   ?  0.000000 12.66951 
1 1 1  -16   18   14 o   74.309   12.725   66.071   20.897   66.071   20.897   0.0000   0.0000   74.309   12.725  ?   ?  0.000000 12.72451 
1 1 1  -16   18   15 o  180.406   11.984  381.072   49.279  381.072   49.279   0.0000   0.0000  180.406   11.984  ?   ?  0.000000 11.98351 
1 1 1  -16   18   16 o  192.686   12.362  436.396   54.316  436.396   54.316   0.0000   0.0000  192.686   12.362  ?   ?  0.000000 12.36168 
1 1 1  -16   18   17 f   88.322   14.356   94.594   28.070   94.594   28.070   0.0000   0.0000   88.322   14.356  ?   ?  0.000000 14.35595 
1 1 1  -16   18   18 o  150.657   12.607  269.781   43.141  269.781   43.141   0.0000   0.0000  150.657   12.607  ?   ?  0.000000 12.60665 
1 1 1  -16   18   19 o  182.193   13.021  396.545   54.024  396.545   54.024   0.0000   0.0000  182.193   13.021  ?   ?  0.000000 13.02055 
1 1 1  -16   18   20 o   81.592   14.413   82.302   25.973   82.302   25.973   0.0000   0.0000   81.592   14.413  ?   ?  0.000000 14.41265 
1 1 1  -16   18   21 o  135.758   12.821  222.829   39.430  222.829   39.430   0.0000   0.0000  135.758   12.821  ?   ?  0.000000 12.82130 
1 1 1  -16   18   22 o  138.415   13.339  234.138   41.804  234.138   41.804   0.0000   0.0000  138.415   13.339  ?   ?  0.000000 13.33945 
1 1 1  -16   18   23 o   32.405   13.832   1.9489   18.153   1.9489   18.153   0.0000   0.0000   32.405   13.832  ?   ?  0.000000 13.83232 
1 1 1  -16   18   24 o  111.466   13.785  155.250   34.475  155.250   34.475   0.0000   0.0000  111.466   13.785  ?   ?  0.000000 13.78526 
1 1 1  -16   18   25 o   37.152   11.225   16.936   10.364   0.0000   0.0000   16.936   10.364  ?   ?    37.152   11.225 0.000000 11.22462 
1 1 1  -16   19    1 o  113.426   6.8839  148.357   17.815  146.068   26.386  150.274   24.152  112.112   10.384  113.875   9.3336 -1.763222 13.96245 
1 1 1  -16   19    2 o  284.651   8.8046  933.361   57.385  960.664   83.415  908.830   79.069  288.033   12.664  280.212   12.339 7.820892 17.68128 
1 1 1  -16   19    3 o   88.700   7.0396   90.987   14.197   97.722   21.273   85.579   19.064   91.502   10.321   85.621   9.8942 5.880592 14.29784 
1 1 1  -16   19    4 o  301.963   9.1569  1051.02   63.314  1034.36   91.681  1066.20   87.541  298.600   13.428  303.382   12.615 -4.781677 18.42369 
1 1 1  -16   19    5 o  281.610   8.8202  914.009   56.871  946.100   82.377  884.786   78.611  285.707   12.608  276.316   12.442 9.390594 17.71366 
1 1 1  -16   19    6 o  132.315   7.1694  201.878   21.665  200.406   32.138  203.105   29.332  131.337   10.769  132.386   9.7331 -1.048523 14.51538 
1 1 1  -16   19    7 o  234.505   12.058  637.770   64.603  637.770   64.603   0.0000   0.0000  234.505   12.058  ?   ?  0.000000 12.05772 
1 1 1  -16   19    8 o   94.732   7.1878  103.807   15.493   93.138   23.643  111.836   20.510   88.957   11.892   98.072   9.2314 -9.114784 15.05419 
1 1 1  -16   19    9 o   85.056   9.9458   84.623   19.027   0.0000   0.0000   84.623   19.027  ?   ?    85.056   9.9458 0.000000 9.945808 
1 1 1  -16   19   10 o  209.543   7.9810  506.477   38.268  568.549   56.300  453.169   52.174  221.390   11.129  197.492   11.575 23.89864 16.05689 
1 1 1  -16   19   11 o  133.581   11.110  207.983   33.713  207.983   33.713   0.0000   0.0000  133.581   11.110  ?   ?  0.000000 11.10973 
1 1 1  -16   19   12 o  267.385   13.070  834.343   79.874  834.343   79.874   0.0000   0.0000  267.385   13.070  ?   ?  0.000000 13.07037 
1 1 1  -16   19   13 o  117.686   11.444  162.359   30.486  162.359   30.486   0.0000   0.0000  117.686   11.444  ?   ?  0.000000 11.44431 
1 1 1  -16   19   14 o  156.446   11.602  286.543   41.315  286.543   41.315   0.0000   0.0000  156.446   11.602  ?   ?  0.000000 11.60221 
1 1 1  -16   19   15 o  214.895   12.764  543.112   62.597  543.112   62.597   0.0000   0.0000  214.895   12.764  ?   ?  0.000000 12.76416 
1 1 1  -16   19   16 o   92.020   13.095  101.597   26.846  101.597   26.846   0.0000   0.0000   92.020   13.095  ?   ?  0.000000 13.09510 
1 1 1  -16   19   17 o  362.269   16.009  1579.44  132.624  1579.44  132.624   0.0000   0.0000  362.269   16.009  ?   ?  0.000000 16.00905 
1 1 1  -16   19   18 o  256.299   13.836  786.051   80.995  786.051   80.995   0.0000   0.0000  256.299   13.836  ?   ?  0.000000 13.83638 
1 1 1  -16   19   19 o   41.096   15.379   16.362   19.527   16.362   19.527   0.0000   0.0000   41.096   15.379  ?   ?  0.000000 15.37925 
1 1 1  -16   19   20 o  148.829   12.902  267.278   43.587  267.278   43.587   0.0000   0.0000  148.829   12.902  ?   ?  0.000000 12.90249 
1 1 1  -16   19   21 o  113.690   8.2559  152.077   21.371  129.466   33.234  168.018   27.905  102.077   14.619  118.675   10.361 -16.59752 17.91817 
1 1 1  -16   19   22 o   72.629   16.180   68.211   26.249   68.211   26.249   0.0000   0.0000   72.629   16.180  ?   ?  0.000000 16.17999 
1 1 1  -16   19   23 o  101.400   8.4788  121.981   19.529  140.018   31.605  110.841   24.838  106.231   13.266   95.232   11.618 10.99940 17.63407 
1 1 1  -16   19   24 f   31.157   10.644   10.943   9.1296   5.4754   18.470   12.711   10.502   34.049   14.211   33.407   11.416 0.6422920 18.22819 
1 1 1  -16   20    1 o  195.920   11.114  444.326   49.711  444.326   49.711   0.0000   0.0000  195.920   11.114  ?   ?  0.000000 11.11383 
1 1 1  -16   20    2 o  357.262   10.043  1472.43   82.170  1480.01  118.955  1465.52  113.640  356.923   14.569  355.358   13.977 1.565033 20.18923 
1 1 1  -16   20    3 o   84.772   7.0538   83.175   13.584  107.367   20.642   64.698   18.040   96.072   9.4969   74.092   10.951 21.97979 14.49522 
1 1 1  -16   20    4 o  304.584   9.1872  1069.69   64.075  1069.56   92.989  1069.80   88.417  303.560   13.395  303.779   12.724 -0.2191467 18.47568 
1 1 1  -16   20    5 o  464.837   12.158  2500.93  129.448  2464.71  185.651  2535.21  180.588  458.987   17.677  465.900   16.936 -6.913452 24.48099 
1 1 1  -16   20    6 o  227.426   11.900  599.904   61.829  599.904   61.829   0.0000   0.0000  227.426   11.900  ?   ?  0.000000 11.90047 
1 1 1  -16   20    7 o  118.522   7.1372  162.161   19.302  148.548   28.953  173.051   25.898  112.787   11.352  122.159   9.3180 -9.371269 14.68655 
1 1 1  -16   20    8 o  116.652   9.6574  158.098   25.594   0.0000   0.0000  158.098   25.594  ?   ?   116.652   9.6574 0.000000 9.657403 
1 1 1  -16   20    9 f  186.815   7.7315  402.574   33.040  391.085   48.894  412.230   44.822  183.379   11.692  188.567   10.409 -5.188431 15.65381 
1 1 1  -16   20   10 o  167.217   7.5578  322.677   28.897  328.775   43.027  317.667   39.001  168.116   11.229  165.425   10.336 2.690231 15.26161 
1 1 1  -16   20   11 o  158.527   7.4922  290.214   27.151  319.301   40.515  266.503   36.580  165.672   10.725  151.320   10.612 14.35172 15.08803 
1 1 1  -16   20   12 o  217.142   12.139  550.459   60.188  550.459   60.188   0.0000   0.0000  217.142   12.139  ?   ?  0.000000 12.13947 
1 1 1  -16   20   13 o   27.681   11.471   2.4270   11.913   2.4270   11.913   0.0000   0.0000   27.681   11.471  ?   ?  0.000000 11.47078 
1 1 1  -16   20   14 o  125.079   12.805  185.198   36.198  185.198   36.198   0.0000   0.0000  125.079   12.805  ?   ?  0.000000 12.80475 
1 1 1  -16   20   15 o   36.887   14.877   7.9706   19.378   7.9706   19.378   0.0000   0.0000   36.887   14.877  ?   ?  0.000000 14.87732 
1 1 1  -16   20   16 o  256.006   13.467  778.516   78.754  778.516   78.754   0.0000   0.0000  256.006   13.467  ?   ?  0.000000 13.46650 
1 1 1  -16   20   17 o  147.605   12.271  259.313   41.147  259.313   41.147   0.0000   0.0000  147.605   12.271  ?   ?  0.000000 12.27090 
1 1 1  -16   20   18 o   56.083   16.463   39.287   22.549   39.287   22.549   0.0000   0.0000   56.083   16.463  ?   ?  0.000000 16.46338 
1 1 1  -16   20   19 o  124.118   13.124  186.548   36.777  186.548   36.777   0.0000   0.0000  124.118   13.124  ?   ?  0.000000 13.12385 
1 1 1  -16   20   20 o   41.327   11.639   20.976   11.494   19.770   21.183   21.480   13.683   43.484   16.067   42.060   12.935 1.423595 20.62673 
1 1 1  -16   20   21 o   80.124   8.6983   76.314   15.721   64.137   25.329   83.945   20.050   70.530   16.031   83.332   10.746 -12.80191 19.29883 
1 1 1  -16   20   22 o   78.551   8.8666   73.698   15.688   96.397   25.849   60.462   19.739   88.013   13.219   69.525   12.858 18.48817 18.44117 
1 1 1  -16   20   23 o   33.112   11.455   12.298   10.583   21.997   20.317   8.6858   12.398   43.830   15.805   31.486   12.142 12.34364 19.93095 
1 1 1  -16   20   24 o   37.044   10.558   16.965   9.4009   2.5086   18.796   21.787   10.856   32.887   14.058   41.716   11.142 -8.829445 17.93759 
1 1 1  -16   20   25 o   27.726   12.545  -6.6240   17.089  -6.6240   17.089   0.0000   0.0000   27.726   12.545  ?   ?  0.000000 12.54504 
1 1 1  -16   21    1 o  321.311   9.3358  1190.42   68.693  1251.31   99.845  1135.69   94.656  328.445   13.288  312.896   13.226 15.54971 18.74839 
1 1 1  -16   21    2 o  173.069   7.2975  345.032   28.888  338.003   42.809  350.908   39.144  170.757   10.995  174.190   9.8426 -3.433060 14.75655 
1 1 1  -16   21    3 o  102.961   7.0015  122.435   16.427  134.055   24.991  113.593   21.799  107.314   10.284   98.789   9.7525 8.524902 14.17299 
1 1 1  -16   21    4 o  146.306   7.1154  246.731   23.793  239.786   35.455  252.422   32.093  143.693   10.843  147.664   9.5315 -3.971283 14.43700 
1 1 1  -16   21    5 f  304.935   13.474  1080.90   93.957  1080.90   93.957   0.0000   0.0000  304.935   13.474  ?   ?  0.000000 13.47393 
1 1 1  -16   21    6 f  373.653   10.377  1613.84   88.805  1695.34  128.378  1539.06  122.974  381.380   14.711  363.315   14.796 18.06485 20.86473 
1 1 1  -16   21    7 o  147.031   9.7879  250.677   32.804   0.0000   0.0000  250.677   32.804  ?   ?   147.031   9.7879 0.000000 9.787931 
1 1 1  -16   21    8 o   42.772   9.1881   21.913   8.7404   25.072   14.130   19.954   11.124   45.842   12.903   40.927   11.423 4.915291 17.23319 
1 1 1  -16   21    9 o  161.842   7.4582  302.310   27.597  283.401   41.266  317.608   37.117  155.909   11.630  165.482   9.8285 -9.573532 15.22657 
1 1 1  -16   21   10 o   57.050   8.1395   38.286   10.344   31.240   16.560   42.794   13.245   50.900   13.833   60.037   9.9735 -9.136681 17.05366 
1 1 1  -16   21   11 o  124.101   7.5069  178.242   21.257  146.751   31.504  204.561   28.801  111.543   12.537  132.609   9.5378 -21.06555 15.75275 
1 1 1  -16   21   12 o  158.154   7.6017  289.396   27.480  267.455   40.866  307.506   37.128  150.997   11.902  162.493   10.016 -11.49614 15.55537 
1 1 1  -16   21   13 o  197.810   12.488  460.115   56.338  460.115   56.338   0.0000   0.0000  197.810   12.488  ?   ?  0.000000 12.48759 
1 1 1  -16   21   14 o   97.158   13.820  113.593   29.914  113.593   29.914   0.0000   0.0000   97.158   13.820  ?   ?  0.000000 13.82018 
1 1 1  -16   21   15 o   32.948   13.954   1.7143   18.225   1.7143   18.225   0.0000   0.0000   32.948   13.954  ?   ?  0.000000 13.95421 
1 1 1  -16   21   16 o   19.952   9.5423 -16.5638   12.343 -16.5638   12.343   0.0000   0.0000   19.952   9.5423  ?   ?  0.000000 9.542300 
1 1 1  -16   21   17 o  170.392   12.540  346.877   48.638  346.877   48.638   0.0000   0.0000  170.392   12.540  ?   ?  0.000000 12.53963 
1 1 1  -16   21   18 o  107.634   13.562  141.142   32.723  141.142   32.723   0.0000   0.0000  107.634   13.562  ?   ?  0.000000 13.56229 
1 1 1  -16   21   19 o   41.880   11.239   21.586   11.014   16.907   19.133   23.905   13.469   40.951   15.244   44.043   12.665 -3.091198 19.81858 
1 1 1  -16   21   20 o  101.089   8.6288  120.879   19.805  128.488   32.645  116.447   24.914  101.572   14.425   98.145   11.278 3.426529 18.31070 
1 1 1  -16   21   21 o   91.672   8.6246   99.823   17.912  102.125   28.740   98.361   22.905   90.070   14.404   89.861   11.373 0.2084045 18.35261 
1 1 1  -16   21   22 o   17.541   7.9175  -3.3037   6.7590 -16.5962   14.084   0.6740   7.7042   21.691   10.324   21.415   9.0713 0.2756290 13.74280 
1 1 1  -16   21   23 o   33.492   11.170   13.046   10.054   34.251   20.640   6.4506   11.512   51.464   15.897   29.258   11.578 22.20548 19.66644 
1 1 1  -16   21   24 o   83.167   15.889   90.943   29.189   90.943   29.189   0.0000   0.0000   83.167   15.889  ?   ?  0.000000 15.88896 
1 1 1  -16   22    1 o  229.981   10.847  612.044   57.028   0.0000   0.0000  612.044   57.028  ?   ?   229.981   10.847 0.000000 10.84731 
1 1 1  -16   22    2 o  200.445   7.6344  462.943   35.017  437.866   51.748  484.125   47.559  194.248   11.675  204.579   10.173 -10.33099 15.48501 
1 1 1  -16   22    3 o  402.372   10.930  1872.10  100.727  1835.12  145.720  1905.94  139.391  396.374   16.070  404.418   15.061 -8.044586 22.02474 
1 1 1  -16   22    4 o   97.230   10.660  110.508   23.371  110.508   23.371   0.0000   0.0000   97.230   10.660  ?   ?  0.000000 10.65983 
1 1 1  -16   22    5 o   32.210   9.3769   12.197   7.3416   11.462   10.856   12.817   9.9665   33.285   11.596   33.956   11.113 -0.6708603 16.06150 
1 1 1  -16   22    6 o  299.369   12.592  1041.79   86.222   0.0000   0.0000  1041.79   86.222  ?   ?   299.369   12.592 0.000000 12.59168 
1 1 1  -16   22    7 o   41.662   9.2048   20.813   8.5566   24.287   14.245   18.852   10.702   45.211   13.032   39.819   11.237 5.392036 17.20794 
1 1 1  -16   22    8 o  232.811   8.1692  625.819   43.532  632.676   64.359  620.036   59.104  233.084   12.086  230.997   11.195 2.087631 16.47392 
1 1 1  -16   22    9 o  185.333   7.6474  396.679   32.421  394.426   48.459  398.504   43.622  183.928   11.551  185.195   10.316 -1.267166 15.48696 
1 1 1  -16   22   10 o  152.902   7.5031  270.310   26.220  237.008   39.307  297.008   35.194  142.120   12.182  159.855   9.6487 -17.73517 15.54022 
1 1 1  -16   22   11 f  170.191   7.6420  335.139   29.740  318.696   44.526  348.383   39.960  164.867   11.860  172.925   10.124 -8.057953 15.59385 
1 1 1  -16   22   12 o  130.386   7.5289  197.117   22.408  213.404   34.827  185.611   29.272  134.724   11.383  125.896   10.231 8.827888 15.30475 
1 1 1  -16   22   13 o  149.278   7.6623  258.602   26.133  270.689   40.337  249.858   34.307  151.520   11.703  145.998   10.317 5.521759 15.60153 
1 1 1  -16   22   15 o  168.355   12.515  337.367   47.954  337.367   47.954   0.0000   0.0000  168.355   12.515  ?   ?  0.000000 12.51455 
1 1 1  -16   22   16 o  120.114   13.237  174.059   35.845  174.059   35.845   0.0000   0.0000  120.114   13.237  ?   ?  0.000000 13.23705 
1 1 1  -16   22   18 o   85.379   14.818   91.056   27.952   91.056   27.952   0.0000   0.0000   85.379   14.818  ?   ?  0.000000 14.81813 
1 1 1  -16   22   19 o   63.969   9.1119   49.079   12.985   55.906   23.361   46.027   15.620   65.986   15.676   61.126   11.571 4.860519 19.48423 
1 1 1  -16   22   20 o   29.218   10.350   9.0378   8.6721   14.121   19.379   7.7650   9.6973   39.193   15.163   28.871   10.831 10.32169 18.63391 
1 1 1  -16   22   21 o   54.179   9.8914   35.935   11.833   6.9570   21.751   48.115   14.102   36.989   15.428   62.805   10.140 -25.81656 18.46177 
1 1 1  -16   22   22 o   99.751   8.2172  118.042   18.624  115.565   30.377  119.534   23.575   95.568   14.304   99.340   10.511 -3.771538 17.75119 
1 1 1  -16   22   23 o   55.425   17.035   40.901   23.735   40.901   23.735   0.0000   0.0000   55.425   17.035  ?   ?  0.000000 17.03471 
1 1 1  -16   22   24 o   78.457   16.491   82.740   28.717   82.740   28.717   0.0000   0.0000   78.457   16.491  ?   ?  0.000000 16.49099 
1 1 1  -16   23    1 o  124.075   9.2935  178.484   26.242   0.0000   0.0000  178.484   26.242  ?   ?   124.075   9.2935 0.000000 9.293464 
1 1 1  -16   23    2 o  274.710   11.855  875.326   74.484   0.0000   0.0000  875.326   74.484  ?   ?   274.710   11.855 0.000000 11.85530 
1 1 1  -16   23    4 o  310.982   9.3449  1117.08   66.545  1060.20   97.452  1166.77   91.088  301.461   14.141  316.855   12.565 -15.39432 18.91663 
1 1 1  -16   23    5 o  411.058   15.516  1977.51  145.945   0.0000   0.0000  1977.51  145.945  ?   ?   411.058   15.516 0.000000 15.51558 
1 1 1  -16   23    6 o   59.457   12.412   42.561   16.371   42.561   16.371   0.0000   0.0000   59.457   12.412  ?   ?  0.000000 12.41223 
1 1 1  -16   23    7 o  181.934   7.5578  382.144   31.453  346.019   47.060  411.310   42.284  172.149   12.000  188.302   9.8295 -16.15260 15.51179 
1 1 1  -16   23    8 o  380.283   10.608  1678.65   92.384  1680.40  134.110  1677.06  127.447  377.800   15.518  377.911   14.739 -0.1112976 21.40187 
1 1 1  -16   23    9 o  340.301   9.9857  1344.20   77.816  1293.52  113.449  1389.23  106.937  331.239   14.979  344.142   13.581 -12.90317 20.21955 
1 1 1  -16   23   10 o  113.783   7.2052  150.016   18.698  172.115   28.548  133.415   24.743  121.244   10.371  106.669   10.244 14.57523 14.57727 
1 1 1  -16   23   11 o   84.247   7.9835   82.858   15.235   92.646   25.987   77.732   18.805   87.812   13.327   81.066   10.355 6.745384 16.87730 
1 1 1  -16   23   12 o  198.350   7.9808  456.639   36.215  457.703   54.914  455.820   48.177  196.949   12.223  197.201   10.697 -0.2521667 16.24269 
1 1 1  -16   23   13 o  113.902   7.6210  151.012   19.785  164.247   31.584  142.465   25.382  117.574   11.881  109.954   10.186 7.619965 15.64934 
1 1 1  -16   23   14 o  208.999   12.815  520.218   61.104  520.218   61.104   0.0000   0.0000  208.999   12.815  ?   ?  0.000000 12.81495 
1 1 1  -16   23   15 o   42.059   15.488   17.890   19.656   17.890   19.656   0.0000   0.0000   42.059   15.488  ?   ?  0.000000 15.48808 
1 1 1  -16   23   16 o   68.365   15.565   59.036   23.845   59.036   23.845   0.0000   0.0000   68.365   15.565  ?   ?  0.000000 15.56499 
1 1 1  -16   23   17 o   28.749   12.133   1.8488   13.699   1.8488   13.699   0.0000   0.0000   28.749   12.133  ?   ?  0.000000 12.13300 
1 1 1  -16   23   18 f   52.472   9.4074   33.385   10.900   22.316   19.782   38.212   13.062   44.282   15.637   55.874   10.585 -11.59207 18.88254 
1 1 1  -16   23   19 o   50.662   9.7300   31.371   10.890   31.137   21.051   31.457   12.724   49.882   16.139   50.296   11.311 -0.4137535 19.70794 
1 1 1  -16   23   20 o   56.268   9.5499   38.531   11.879   18.334   23.003   45.875   13.871   42.989   16.549   61.272   10.236 -18.28235 19.45926 
1 1 1  -16   23   21 o  123.949   8.1828  181.758   23.121  210.669   38.649  165.646   28.853  130.441   13.102  116.910   10.891 13.53056 17.03763 
1 1 1  -16   23   22 o   48.455   15.898   29.887   20.390   29.887   20.390   0.0000   0.0000   48.455   15.898  ?   ?  0.000000 15.89762 
1 1 1  -16   23   23 o   47.149   16.601   27.808   22.285   27.808   22.285   0.0000   0.0000   47.149   16.601  ?   ?  0.000000 16.60088 
1 1 1  -16   24    1 o  273.811   11.758  870.131   73.632   0.0000   0.0000  870.131   73.632  ?   ?   273.811   11.758 0.000000 11.75792 
1 1 1  -16   24    3 o  186.829   10.043  404.556   42.858   0.0000   0.0000  404.556   42.858  ?   ?   186.829   10.043 0.000000 10.04350 
1 1 1  -16   24    4 f  126.451   9.3203  185.663   26.828   0.0000   0.0000  185.663   26.828  ?   ?   126.451   9.3203 0.000000 9.320265 
1 1 1  -16   24    5 o  215.879   7.8909  538.076   38.986  507.719   58.115  562.915   52.569  208.637   12.204  220.220   10.443 -11.58299 16.06193 
1 1 1  -16   24    6 o  155.309   7.2100  278.554   25.600  261.559   38.571  291.936   34.226  149.660   11.326  158.586   9.4574 -8.925690 14.75557 
1 1 1  -16   24    7 o  251.590   8.4311  732.212   48.558  709.967   72.002  750.769   65.765  246.274   12.797  253.835   11.330 -7.561508 17.09230 
1 1 1  -16   24    8 o  300.245   9.3490  1045.73   64.271  940.723   94.065  1137.69   88.020  282.348   14.582  311.818   12.338 -29.46985 19.10131 
1 1 1  -16   24    9 o  117.840   7.3739  161.011   19.820  146.365   29.537  173.008   26.732  111.332   11.750  121.683   9.6624 -10.35096 15.21269 
1 1 1  -16   24   10 o   67.256   9.1284   53.462   13.711   54.793   21.387   52.533   17.866   66.834   14.385   65.911   12.276 0.9230804 18.91096 
1 1 1  -16   24   11 o  267.118   8.8551  830.253   54.150  879.114   80.860  790.523   72.914  272.564   12.978  258.837   12.323 13.72647 17.89703 
1 1 1  -16   24   12 o  148.438   7.6768  256.179   26.034  274.980   40.948  243.422   33.729  152.364   11.816  143.873   10.295 8.490417 15.67113 
1 1 1  -16   24   13 o   35.537   10.831   14.950   9.6219   17.171   16.962   13.897   11.684   40.400   14.457   35.429   12.042 4.970730 18.81567 
1 1 1  -16   24   14 o  230.704   8.4777  621.666   44.760  649.355   67.952  600.444   59.489  233.072   12.767  224.923   11.576 8.149124 17.23358 
1 1 1  -16   24   15 o   83.584   15.131   87.168   27.926   87.168   27.926   0.0000   0.0000   83.584   15.131  ?   ?  0.000000 15.13115 
1 1 1  -16   24   16 o  164.736   12.772  328.007   47.856  328.007   47.856   0.0000   0.0000  164.736   12.772  ?   ?  0.000000 12.77190 
1 1 1  -16   24   17 o   95.365   13.587  112.413   28.865  112.413   28.865   0.0000   0.0000   95.365   13.587  ?   ?  0.000000 13.58722 
1 1 1  -16   24   18 o   79.836   8.0405   75.494   14.515   68.086   24.775   79.366   17.912   72.856   15.320   81.257   9.8142 -8.400215 18.19413 
1 1 1  -16   24   19 o   72.362   8.4555   62.481   13.762   84.466   25.095   53.024   16.458   81.894   13.861   65.551   11.364 16.34312 17.92383 
1 1 1  -16   24   20 o   76.391   8.6568   69.764   14.893   82.844   26.971   64.026   17.864   80.228   15.221   72.181   11.155 8.046631 18.87094 
1 1 1  -16   24   21 o   51.245   17.134   33.784   23.654   33.784   23.654   0.0000   0.0000   51.245   17.134  ?   ?  0.000000 17.13399 
1 1 1  -16   24   22 o   66.621   15.945   59.362   24.026   59.362   24.026   0.0000   0.0000   66.621   15.945  ?   ?  0.000000 15.94463 
1 1 1  -16   25    1 o  142.166   10.587  235.139   34.255  235.139   34.255   0.0000   0.0000  142.166   10.587  ?   ?  0.000000 10.58654 
1 1 1  -16   25    2 o  387.706   12.151  1747.77  107.862  222.310  155.616  3158.27  149.638  128.835   43.946  521.205   12.524 -392.3698 45.69592 
1 1 1  -16   25    3 o   95.002   9.0197  105.184   19.408   0.0000   0.0000  105.184   19.408  ?   ?    95.002   9.0197 0.000000 9.019674 
1 1 1  -16   25    4 o   82.891   9.3838   80.460   17.518   0.0000   0.0000   80.460   17.518  ?   ?    82.891   9.3838 0.000000 9.383812 
1 1 1  -16   25    5 o  194.767   10.201  441.081   45.388   0.0000   0.0000  441.081   45.388  ?   ?   194.767   10.201 0.000000 10.20095 
1 1 1  -16   25    6 f  185.514   7.5425  397.907   32.010  368.719   48.346  420.689   42.713  177.406   11.958  190.196   9.8297 -12.79010 15.47917 
1 1 1  -16   25    7 o  216.179   7.9371  541.021   39.268  536.437   58.819  544.708   52.743  213.890   12.045  216.053   10.682 -2.163376 16.09891 
1 1 1  -16   25    8 o   97.570   7.3247  110.622   16.264   99.555   24.634  119.173   21.654   91.450   12.043  100.846   9.4779 -9.396111 15.32495 
1 1 1  -16   25    9 o   98.263   7.8647  112.541   17.568   88.137   27.284  129.826   22.962   85.105   14.504  105.173   9.6306 -20.06817 17.41040 
1 1 1  -16   25   10 o  186.272   7.8568  403.009   33.475  394.570   51.142  409.335   44.277  182.583   12.290  186.822   10.379 -4.238831 16.08642 
1 1 1  -16   25   11 o  189.748   7.9878  418.890   34.668  407.755   53.505  426.947   45.515  185.139   12.683  190.569   10.458 -5.429504 16.43900 
1 1 1  -16   25   12 o  141.777   7.5976  234.096   24.603  222.877   38.843  241.614   31.795  136.480   12.555  143.325   9.7347 -6.845322 15.88721 
1 1 1  -16   25   13 f  173.598   7.7833  351.399   30.896  374.213   47.863  335.103   40.453  177.208   11.850  168.331   10.536 8.876282 15.85649 
1 1 1  -16   25   14 o   70.501   8.5976   58.936   13.608   76.679   22.803   49.122   16.959   79.058   13.036   63.234   12.141 15.82410 17.81348 
1 1 1  -16   25   16 o   55.852   16.717   40.008   23.067   40.008   23.067   0.0000   0.0000   55.852   16.717  ?   ?  0.000000 16.71662 
1 1 1  -16   25   17 o  131.236   13.325  212.097   39.533  212.097   39.533   0.0000   0.0000  131.236   13.325  ?   ?  0.000000 13.32497 
1 1 1  -16   25   18 o   80.458   14.373   82.104   25.537   82.104   25.537   0.0000   0.0000   80.458   14.373  ?   ?  0.000000 14.37308 
1 1 1  -16   25   19 o   62.975   9.3310   47.994   13.064   71.852   23.298   37.053   15.777   75.201   14.031   54.016   12.916 21.18563 19.07059 
1 1 1  -16   25   20 o   26.173   11.916  -7.7290   15.715  -7.7290   15.715   0.0000   0.0000   26.173   11.916  ?   ?  0.000000 11.91593 
1 1 1  -16   25   21 o  109.783   14.535  154.654   35.683  154.654   35.683   0.0000   0.0000  109.783   14.535  ?   ?  0.000000 14.53535 
1 1 1  -16   26    1 o  186.435   9.9038  403.474   42.176   0.0000   0.0000  403.474   42.176  ?   ?   186.435   9.9038 0.000000 9.903847 
1 1 1  -16   26    2 o  101.210   8.9343  119.316   20.516   0.0000   0.0000  119.316   20.516  ?   ?   101.210   8.9343 0.000000 8.934255 
1 1 1  -16   26    3 o   76.105   7.2596   67.388   12.512   49.462   19.676   79.558   16.213   63.807   13.850   82.506   8.7027 -18.69935 16.35712 
1 1 1  -16   26    4 o  172.309   9.7267  345.411   38.265   0.0000   0.0000  345.411   38.265  ?   ?   172.309   9.7267 0.000000 9.726669 
1 1 1  -16   26    5 o  129.764   9.2204  196.212   27.250   0.0000   0.0000  196.212   27.250  ?   ?   129.764   9.2204 0.000000 9.220418 
1 1 1  -16   26    6 o  144.926   9.5109  245.049   31.424   0.0000   0.0000  245.049   31.424  ?   ?   144.926   9.5109 0.000000 9.510857 
1 1 1  -16   26    7 f  103.683   7.1008  124.828   16.776  106.051   25.752  138.671   22.111   94.297   12.198  108.914   8.9344 -14.61646 15.12015 
1 1 1  -16   26    8 o   74.390   7.8831   64.843   13.239   86.403   22.674   53.691   16.307   84.948   11.975   66.881   11.020 18.06667 16.27383 
1 1 1  -16   26    9 o  135.295   7.3234  212.660   22.629  246.360   36.307  191.253   28.938  144.464   11.047  127.544   9.9764 16.92004 14.88494 
1 1 1  -16   26   10 o  136.780   7.3104  217.563   22.839  229.319   36.234  209.812   29.420  139.012   11.472  133.597   9.6715 5.415115 15.00488 
1 1 1  -16   26   11 o  145.623   7.4082  246.878   24.650  297.822   39.303  213.847   31.648  158.616   10.875  134.507   10.343 24.10875 15.00784 
1 1 1  -16   26   12 o  102.270   7.5054  122.277   17.474  123.328   29.118  121.686   21.844  100.848   12.889  101.428   9.5053 -0.5800629 16.01488 
1 1 1  -16   26   13 o   86.499   13.504   92.005   25.902   92.005   25.902   0.0000   0.0000   86.499   13.504  ?   ?  0.000000 13.50361 
1 1 1  -16   26   14 o  121.019   7.4541  171.432   20.579  194.885   33.498  157.215   26.082  127.245   11.612  114.917   9.9998 12.32779 15.32393 
1 1 1  -16   26   15 o  132.987   7.6354  207.436   23.180  210.474   37.973  205.631   29.265  131.341   12.773  131.456   9.7813 -0.1152496 16.08779 
1 1 1  -16   26   16 o  125.931   13.060  195.045   37.156  195.045   37.156   0.0000   0.0000  125.931   13.060  ?   ?  0.000000 13.05983 
1 1 1  -16   26   17 o   79.557   15.027   81.019   26.402   81.019   26.402   0.0000   0.0000   79.557   15.027  ?   ?  0.000000 15.02674 
1 1 1  -16   26   18 o   31.827   13.092   5.5440   15.364   5.5440   15.364   0.0000   0.0000   31.827   13.092  ?   ?  0.000000 13.09162 
1 1 1  -16   26   19 o   45.110   15.615   24.759   19.668   24.759   19.668   0.0000   0.0000   45.110   15.615  ?   ?  0.000000 15.61480 
1 1 1  -16   26   20 o   57.264   16.505   44.155   22.849   44.155   22.849   0.0000   0.0000   57.264   16.505  ?   ?  0.000000 16.50463 
1 1 1  -16   27    1 o  257.348   11.327  772.450   66.662   0.0000   0.0000  772.450   66.662  ?   ?   257.348   11.327 0.000000 11.32726 
1 1 1  -16   27    2 o  107.940   6.7061  134.842   16.512  147.535   25.508  125.687   21.664  112.289   10.014  103.747   9.2041 8.541664 13.60138 
1 1 1  -16   27    3 o   65.261   7.3117   49.787   10.751   43.082   16.564   54.667   14.132   59.584   12.525   68.039   9.3041 -8.454575 15.60220 
1 1 1  -16   27    4 o  143.186   7.0542  237.365   23.084  229.287   35.670  243.185   30.280  139.656   11.236  144.438   9.1924 -4.782410 14.51740 
1 1 1  -16   27    5 o  137.719   9.3458  221.565   29.331   0.0000   0.0000  221.565   29.331  ?   ?   137.719   9.3458 0.000000 9.345846 
1 1 1  -16   27    6 o  168.546   9.7928  332.368   37.675   0.0000   0.0000  332.368   37.675  ?   ?   168.546   9.7928 0.000000 9.792820 
1 1 1  -16   27    7 o  133.470   9.3617  208.669   28.463   0.0000   0.0000  208.669   28.463  ?   ?   133.470   9.3617 0.000000 9.361687 
1 1 1  -16   27    8 o  112.643   7.2942  147.693   18.734  143.505   30.165  150.323   23.903  109.536   12.221  113.112   9.3003 -3.575935 15.35733 
1 1 1  -16   27    9 o   83.293   7.5699   81.218   14.297   95.827   24.730   73.886   17.521   89.076   12.450   78.813   9.9165 10.26312 15.91687 
1 1 1  -16   27   10 o   60.256   8.4626   43.148   11.368   69.388   19.616   29.878   13.949   75.720   11.675   49.175   12.383 26.54527 17.01915 
1 1 1  -16   27   11 o   54.585   9.0810   35.789   10.964   54.105   20.015   27.936   13.105   65.947   13.688   47.537   12.021 18.41050 18.21691 
1 1 1  -16   27   12 o  131.573   7.4447  202.335   22.364  243.789   37.107  178.689   28.025  142.662   11.442  122.638   10.057 20.02380 15.23329 
1 1 1  -16   27   13 o   43.769   9.8587   23.501   9.6535   42.871   18.958   16.721   11.217   58.148   14.319   37.406   11.745 20.74201 18.51963 
1 1 1  -16   27   14 o   46.342   9.4012   26.236   9.6457   25.555   18.415   26.494   11.323   45.844   15.111   46.238   10.867 -0.3932724 18.61336 
1 1 1  -16   27   15 o  113.564   7.5111  151.633   19.445  169.935   32.839  141.751   24.129  117.845   12.338  108.843   9.7744 9.001305 15.74089 
1 1 1  -16   27   16 o   32.062   13.752   1.4989   18.099   1.4989   18.099   0.0000   0.0000   32.062   13.752  ?   ?  0.000000 13.75184 
1 1 1  -16   27   17 o   78.488   15.794   80.123   27.433   80.123   27.433   0.0000   0.0000   78.488   15.794  ?   ?  0.000000 15.79398 
1 1 1  -16   27   18 o   50.409   15.385   32.958   19.403   32.958   19.403   0.0000   0.0000   50.409   15.385  ?   ?  0.000000 15.38454 
1 1 1  -16   27   19 o   40.610   14.717   18.937   17.644   18.937   17.644   0.0000   0.0000   40.610   14.717  ?   ?  0.000000 14.71750 
1 1 1  -16   28    1 o   16.009   7.0081  -1.1311   4.8994   16.809   7.0028 -18.3321   6.8571   37.372   8.3809   12.107   6.0445 25.26526 10.33325 
1 1 1  -16   28    2 o  104.877   6.8166  127.549   16.300  103.947   24.928  145.178   21.544   93.463   11.904  111.582   8.4861 -18.11868 14.61931 
1 1 1  -16   28    3 f  117.979   6.8377  161.373   18.414  166.094   28.673  158.058   24.023  118.760   10.644  116.254   9.0861 2.505844 13.99507 
1 1 1  -16   28    4 o  126.353   7.0833  185.272   20.435  164.021   31.391  200.901   26.921  117.559   11.808  131.105   9.0119 -13.54575 14.85381 
1 1 1  -16   28    5 o  110.437   7.0489  141.734   17.753  137.831   27.397  144.560   23.308  107.769   11.255  110.999   9.2438 -3.230453 14.56449 
1 1 1  -16   28    6 o  150.508   9.6157  265.829   33.004   0.0000   0.0000  265.829   33.004  ?   ?   150.508   9.6157 0.000000 9.615745 
1 1 1  -16   28    7 o  231.978   10.994  635.448   58.299   0.0000   0.0000  635.448   58.299  ?   ?   231.978   10.994 0.000000 10.99388 
1 1 1  -16   28    8 f   22.330   9.4474   0.6094   8.3396   0.0000   0.0000   0.6094   8.3396  ?   ?    22.330   9.4474 0.000000 9.447383 
1 1 1  -16   28    9 o   93.445   9.5203  103.494   20.110   0.0000   0.0000  103.494   20.110  ?   ?    93.445   9.5203 0.000000 9.520276 
1 1 1  -16   28   10 f   82.012   7.6340   79.032   14.188   62.432   23.427   88.647   17.829   70.390   14.979   86.460   9.1330 -16.07068 17.54353 
1 1 1  -16   28   11 o  179.830   7.7213  378.315   31.757  356.641   49.582  393.391   41.352  171.680   12.688  182.188   9.9386 -10.50897 16.11695 
1 1 1  -16   28   12 o   55.578   9.0409   37.243   11.123   13.301   21.634   45.846   12.969   40.135   15.875   61.660   9.4779 -21.52467 18.48873 
1 1 1  -16   28   13 o   80.798   7.7490   77.138   14.177   92.953   24.809   69.469   17.276   86.673   12.877   75.809   10.199 10.86432 16.42676 
1 1 1  -16   28   14 o  134.368   7.4267  212.030   22.787  204.854   36.855  216.470   28.994  129.220   12.601  134.788   9.4430 -5.568420 15.74685 
1 1 1  -16   28   15 o   50.403   9.5065   31.078   10.582   30.559   20.215   31.274   12.419   49.172   15.807   50.093   11.106 -0.9206467 19.31834 
1 1 1  -16   28   16 o   51.909   9.4224   32.951   10.800   34.763   20.931   32.293   12.607   51.809   16.010   50.841   11.127 0.9679718 19.49686 
1 1 1  -16   28   17 o   25.076   11.692 -13.0260   16.468 -13.0260   16.468   0.0000   0.0000   25.076   11.692  ?   ?  0.000000 11.69202 
1 1 1  -16   28   18 o   36.551   14.358   12.134   17.589   12.134   17.589   0.0000   0.0000   36.551   14.358  ?   ?  0.000000 14.35783 
1 1 1  -16   29    1 o   90.595   10.979   97.479   22.338   97.479   22.338   0.0000   0.0000   90.595   10.979  ?   ?  0.000000 10.97935 
1 1 1  -16   29    2 o  139.003   6.8727  224.049   21.832  229.851   33.781  219.887   28.611  139.696   10.628  137.094   9.1560 2.601608 14.02818 
1 1 1  -16   29    3 o  143.592   7.0842  239.350   23.247  225.275   35.441  249.981   30.799  137.953   11.306  146.116   9.2422 -8.163284 14.60266 
1 1 1  -16   29    4 o  200.030   7.6714  465.261   35.113  457.589   53.276  471.153   46.687  196.426   11.887  200.204   10.206 -3.777237 15.66733 
1 1 1  -16   29    5 o  125.083   7.4385  182.296   21.233  191.033   36.111  177.678   26.251  126.170   12.655  122.893   9.3890 3.277107 15.75788 
1 1 1  -16   29    6 o  141.538   7.3011  233.299   23.610  239.912   38.049  229.159   30.107  141.763   11.815  139.528   9.4685 2.234634 15.14114 
1 1 1  -16   29    7 o   43.516   9.4081   23.036   9.1115   31.278   15.373   18.572   11.313   50.167   13.194   39.227   11.699 10.94000 17.63322 
1 1 1  -16   29    8 o  117.989   9.2148  164.367   24.727   0.0000   0.0000  164.367   24.727  ?   ?   117.989   9.2148 0.000000 9.214770 
1 1 1  -16   29    9 o  106.535   9.1823  134.400   22.207   0.0000   0.0000  134.400   22.207  ?   ?   106.535   9.1823 0.000000 9.182288 
1 1 1  -16   29   10 o  127.617   7.2100  190.490   21.007  237.553   33.966  161.334   26.734  140.992   10.586  116.267   10.131 24.72530 14.65279 
1 1 1  -16   29   11 o  110.979   7.2877  144.449   18.438  172.954   31.101  129.000   22.896  119.562   11.488  103.928   9.7228 15.63358 15.05043 
1 1 1  -16   29   12 o   35.983   10.427   15.823   9.0970   17.247   19.151   15.408   10.338   40.776   15.236   35.848   11.278 4.927467 18.95661 
1 1 1  -16   29   13 o   55.884   8.8391   37.729   10.948   49.780   20.336   32.811   12.991   62.206   14.525   51.276   11.352 10.92987 18.43480 
1 1 1  -16   29   14 o   48.699   9.2974   29.007   10.001   18.498   19.078   32.989   11.744   41.317   15.251   51.709   10.270 -10.39267 18.38626 
1 1 1  -16   29   15 o   23.911   8.8836   5.3893   6.4921 -31.9507   14.624   14.555   7.2453   18.632   9.2211   34.389   9.0640 -15.75673 12.93000 
1 1 1  -16   29   16 o   29.243   12.790  -1.0459   16.285  -1.0459   16.285   0.0000   0.0000   29.243   12.790  ?   ?  0.000000 12.78978 
1 1 1  -16   29   17 o   28.561   12.768  -4.2831   17.111  -4.2831   17.111   0.0000   0.0000   28.561   12.768  ?   ?  0.000000 12.76782 
1 1 1  -16   30    1 o  133.318   10.599  210.004   32.128  210.004   32.128   0.0000   0.0000  133.318   10.599  ?   ?  0.000000 10.59931 
1 1 1  -16   30    2 o  129.176   10.754  197.670   31.557  197.670   31.557   0.0000   0.0000  129.176   10.754  ?   ?  0.000000 10.75383 
1 1 1  -16   30    3 o  103.592   10.731  127.708   25.115  127.708   25.115   0.0000   0.0000  103.592   10.731  ?   ?  0.000000 10.73108 
1 1 1  -16   30    4 o   80.640   8.3786   76.665   15.263   53.865   25.267   89.766   19.153   64.995   16.827   86.913   9.7825 -21.91758 19.46431 
1 1 1  -16   30    5 o  182.138   7.7629  387.216   32.339  398.856   51.145  379.462   41.743  182.420   12.302  179.135   10.207 3.285217 15.98509 
1 1 1  -16   30    6 o   87.529   8.1775   90.251   16.219  120.043   28.356   75.766   19.772   99.327   12.747   79.177   11.206 20.15022 16.97218 
1 1 1  -16   30    7 o   52.620   10.013   33.720   11.637   38.606   17.970   30.192   15.272   55.308   14.125   49.141   13.255 6.167572 19.37002 
1 1 1  -16   30    8 o   80.632   7.8347   76.716   14.300   78.704   22.998   75.462   18.258   79.778   13.024   79.156   10.306 0.6221619 16.60867 
1 1 1  -16   30    9 f   44.281   12.617   24.410   13.426   0.0000   0.0000   24.410   13.426  ?   ?    44.281   12.617 0.000000 12.61666 
1 1 1  -16   30   10 o   80.975   9.8789   78.946   17.959   0.0000   0.0000   78.946   17.959  ?   ?    80.975   9.8789 0.000000 9.878938 
1 1 1  -16   30   11 o   41.719   10.299   21.581   9.7896   34.884   16.408   14.228   12.199   52.310   13.569   35.495   12.297 16.81543 18.31198 
1 1 1  -16   30   12 o   22.477   9.3699   1.6382   8.0167 -14.0825   15.704   7.1788   9.3230   24.114   11.300   28.035   10.598 -3.921114 15.49213 
1 1 1  -16   30   13 o   78.465   8.0500   73.235   14.275   55.137   24.616   82.404   17.522   64.450   16.570   82.753   9.4028 -18.30310 19.05190 
1 1 1  -16   30   14 o   29.483   10.340   9.4966   8.6405   15.409   14.743   6.4036   10.664   37.319   13.463   28.470   11.181 8.849121 17.50023 
1 1 1  -16   30   15 o   34.537   13.665   10.094   16.035   10.094   16.035   0.0000   0.0000   34.537   13.665  ?   ?  0.000000 13.66489 
1 1 1  -16   30   16 o   38.208   14.763   14.563   18.354   14.563   18.354   0.0000   0.0000   38.208   14.763  ?   ?  0.000000 14.76326 
1 1 1  -16   31    1 o   92.183   7.5953   99.512   15.908   64.995   23.113  130.583   21.929   72.227   14.464  105.205   9.1847 -32.97744 17.13357 
1 1 1  -16   31    2 o   95.216   10.925  108.573   23.415  108.573   23.415   0.0000   0.0000   95.216   10.925  ?   ?  0.000000 10.92496 
1 1 1  -16   31    3 o  191.523   12.236  440.038   53.443  440.038   53.443   0.0000   0.0000  191.523   12.236  ?   ?  0.000000 12.23619 
1 1 1  -16   31    4 f   84.151   14.361   88.143   26.710   88.143   26.710   0.0000   0.0000   84.151   14.361  ?   ?  0.000000 14.36081 
1 1 1  -16   31    5 o   11.417   5.7721 -24.8082   7.3437   4.2182   13.870 -36.1152   8.6566   30.135   12.422   0.0000   0.0000 30.13495 12.42171 
1 1 1  -16   31    6 o  114.566   7.7881  154.211   20.333  175.494   33.926  142.281   25.400  120.035   12.512  109.038   10.283 10.99686 16.19567 
1 1 1  -16   31    7 o  102.714   9.7047  126.007   22.580   0.0000   0.0000  126.007   22.580  ?   ?   102.714   9.7047 0.000000 9.704662 
1 1 1  -16   31    8 o   34.961   10.990   14.616   9.8186   27.066   15.049   5.3867   12.956   46.397   13.401   29.892   12.126 16.50454 18.07253 
1 1 1  -16   31    9 o   42.677   10.661   22.644   10.399   20.022   18.600   23.837   12.542   42.124   15.131   43.637   12.110 -1.513359 19.38101 
1 1 1  -16   31   10 o   55.279   11.551   38.160   14.166   0.0000   0.0000   38.160   14.166  ?   ?    55.279   11.551 0.000000 11.55128 
1 1 1  -16   31   11 o   43.361   12.434   23.605   12.999   0.0000   0.0000   23.605   12.999  ?   ?    43.361   12.434 0.000000 12.43361 
1 1 1  -16   31   12 o   74.956   8.3563   67.172   14.115   55.432   23.836   73.513   17.516   64.654   16.135   77.765   10.061 -13.11073 19.01445 
1 1 1  -16   31   13 o   52.515   10.415   34.305   12.096   35.028   21.874   33.987   14.517   51.619   16.427   51.574   12.426 0.4431915E-01 20.59731 
1 1 1  -16   31   14 o   38.095   14.743   14.296   18.324   14.296   18.324   0.0000   0.0000   38.095   14.743  ?   ?  0.000000 14.74271 
1 1 1  -16   31   15 o   48.077   15.715   30.188   19.932   30.188   19.932   0.0000   0.0000   48.077   15.715  ?   ?  0.000000 15.71474 
1 1 1  -16   32    1 o   65.991   8.3945   51.752   12.412   34.633   17.557   68.855   17.550   52.460   14.238   75.630   10.397 -23.17043 17.63027 
1 1 1  -16   32    2 o  126.124   7.4444  186.182   21.429  200.467   34.162  176.915   27.515  128.999   11.678  121.959   9.9270 7.039513 15.32747 
1 1 1  -16   32    3 o  125.309   9.6699  186.654   27.564   0.0000   0.0000  186.654   27.564  ?   ?   125.309   9.6699 0.000000 9.669944 
1 1 1  -16   32    4 f   83.128   14.211   86.702   26.109   86.702   26.109   0.0000   0.0000   83.128   14.211  ?   ?  0.000000 14.21082 
1 1 1  -16   32    5 o  110.236   13.447  150.326   33.279  150.326   33.279   0.0000   0.0000  110.236   13.447  ?   ?  0.000000 13.44700 
1 1 1  -16   32    6 o   35.008   11.569   14.324   10.792   33.146   21.022   7.5894   12.575   51.030   16.087   30.946   12.145 20.08386 20.15673 
1 1 1  -16   32    7 o   37.302   10.942   17.085   9.9629   11.076   16.416   20.589   12.536   35.667   13.912   40.820   12.347 -5.152969 18.60065 
1 1 1  -16   32    8 o   62.587   8.6513   47.091   12.081   38.048   18.867   53.375   15.728   54.226   14.777   65.919   10.781 -11.69336 18.29174 
1 1 1  -16   32    9 o   67.229   8.4343   54.138   12.714   51.995   21.148   55.351   15.910   63.308   14.833   67.153   10.693 -3.845066 18.28518 
1 1 1  -16   32   10 o   63.715   8.7722   48.944   12.473   65.968   20.471   38.891   15.731   72.377   12.806   55.291   12.681 17.08580 18.02252 
1 1 1  -16   32   11 f   78.424   10.385   75.218   18.212   0.0000   0.0000   75.218   18.212  ?   ?    78.424   10.385 0.000000 10.38526 
1 1 1  -16   32   12 o   36.281   12.194   15.693   11.979   0.0000   0.0000   15.693   11.979  ?   ?    36.281   12.194 0.000000 12.19393 
1 1 1  -16   32   13 o   63.814   16.419   55.402   24.158   55.402   24.158   0.0000   0.0000   63.814   16.419  ?   ?  0.000000 16.41922 
1 1 1  -16   32   14 o   37.575   15.255   11.388   20.527   11.388   20.527   0.0000   0.0000   37.575   15.255  ?   ?  0.000000 15.25501 
1 1 1  -16   33    1 o   64.752   8.6732   50.162   12.551   42.781   18.380   56.612   17.180   57.999   13.987   67.887   11.446 -9.887997 18.07350 
1 1 1  -16   33    2 o   54.453   10.212   36.333   12.279   52.086   20.392   27.371   15.380   63.915   14.278   46.674   13.568 17.24017 19.69630 
1 1 1  -16   33    3 o  106.415   7.5491  133.312   18.297  111.112   28.857  148.236   23.661   94.265   13.759  111.483   9.3440 -17.21767 16.63190 
1 1 1  -16   33    4 o   18.578   8.7469  -9.8732   9.6027   5.5262   16.381 -17.9364   11.853   32.623   13.478   18.800   9.0827 13.82382 16.25314 
1 1 1  -16   33    5 o   45.009   16.434   23.082   22.058   23.082   22.058   0.0000   0.0000   45.009   16.434  ?   ?  0.000000 16.43420 
1 1 1  -16   33    6 o   78.443   14.747   78.985   25.546   78.985   25.546   0.0000   0.0000   78.443   14.747  ?   ?  0.000000 14.74733 
1 1 1  -16   33    7 o  110.927   7.4482  145.073   18.831  129.868   29.801  155.178   24.295  102.070   13.033  113.827   9.3942 -11.75736 16.06577 
1 1 1  -16   33    8 o   33.937   10.930   13.738   9.6621  -4.0120   16.026   23.875   12.111   27.870   12.414   43.517   11.831 -15.64651 17.14925 
1 1 1  -16   33    9 o   38.536   10.944   18.518   10.119   30.722   16.488   11.143   12.817   48.771   14.009   33.304   12.460 15.46678 18.74851 
1 1 1  -16   33   10 f   27.530   10.595   6.6439   9.4268   1.6963   16.452   9.0624   11.502   30.514   13.100   30.900   11.750 -0.3861313 17.59761 
1 1 1  -16   33   11 o   73.773   10.707   67.368   17.579   0.0000   0.0000   67.368   17.579  ?   ?    73.773   10.707 0.000000 10.70696 
1 1 1  -16   33   13 o   34.808   13.962   9.9379   16.968   9.9379   16.968   0.0000   0.0000   34.808   13.962  ?   ?  0.000000 13.96233 
1 1 1  -16   34    1 o   69.130   8.6080   57.253   13.347   61.992   20.261   53.620   17.740   70.152   13.079   65.474   12.270 4.677956 17.93370 
1 1 1  -16   34    2 o   92.246   7.8376  100.766   16.417   91.670   26.115  106.709   21.110   85.163   13.852   94.056   9.9408 -8.893478 17.05003 
1 1 1  -16   34    3 o   36.774   11.690   16.356   11.080   2.8013   19.367   22.952   13.510   33.450   14.283   42.796   12.789 -9.346405 19.17239 
1 1 1  -16   34    4 o   84.332   8.5097   84.912   16.227   73.144   26.407   92.051   20.568   74.665   15.915   86.951   10.533 -12.28574 19.08450 
1 1 1  -16   34    5 o   79.326   8.6303   75.343   15.441  106.560   27.698   61.265   18.600   91.933   13.548   70.049   12.015 21.88454 18.10863 
1 1 1  -16   34    6 o   39.110   15.140   14.832   19.329   14.832   19.329   0.0000   0.0000   39.110   15.140  ?   ?  0.000000 15.13983 
1 1 1  -16   34    7 o   36.763   14.919   10.140   19.625   10.140   19.625   0.0000   0.0000   36.763   14.919  ?   ?  0.000000 14.91942 
1 1 1  -16   34    8 o   14.870   7.1800 -11.2117   7.3800 -37.5502   12.446   3.0714   9.1651   15.353   7.7312   24.636   10.120 -9.283002 12.73546 
1 1 1  -16   34    9 o  110.242   7.7256  144.533   19.401  136.696   31.435  149.356   24.657  103.442   13.584  110.876   9.8016 -7.433769 16.75096 
1 1 1  -16   34   10 o   17.150   8.0538  -7.8126   8.0495 -22.3461   13.432   0.3310   10.055   19.299   9.4034   23.799   10.229 -4.499866 13.89471 
1 1 1  -16   34   11 o   60.291   15.205   48.884   21.008   48.884   21.008   0.0000   0.0000   60.291   15.205  ?   ?  0.000000 15.20477 
1 1 1  -16   35    1 o  120.286   7.3810  170.618   20.255  184.560   31.178  160.438   26.643  122.958   11.183  115.181   10.195 7.776649 15.13322 
1 1 1  -16   35    2 o   32.339   10.831   12.131   9.4516   17.831   13.536   6.7067   13.203   38.619   12.962   30.697   12.315 7.922012 17.87976 
1 1 1  -16   35    3 o   71.173   14.422   65.562   22.723   65.562   22.723   0.0000   0.0000   71.173   14.422  ?   ?  0.000000 14.42152 
1 1 1  -16   35    4 o   47.271   11.093   28.158   11.812   21.284   20.685   31.485   14.389   43.126   15.887   49.565   12.630 -6.439148 20.29536 
1 1 1  -16   35    5 o   35.686   11.547   15.425   10.775   15.067   19.092   15.592   13.053   38.917   15.052   36.583   12.718 2.333828 19.70516 
1 1 1  -16   35    6 o   31.270   11.655   9.9150   11.191   21.442   21.067   5.3838   13.208   43.064   16.002   29.732   12.174 13.33244 20.10671 
1 1 1  -16   35    7 o   36.627   15.232   8.6705   21.110   8.6705   21.110   0.0000   0.0000   36.627   15.232  ?   ?  0.000000 15.23160 
1 1 1  -16   35    8 o   54.242   15.316   39.665   19.877   39.665   19.877   0.0000   0.0000   54.242   15.316  ?   ?  0.000000 15.31640 
1 1 1  -16   35    9 o   54.185   9.8143   36.483   11.742   22.174   19.172   45.073   14.854   42.700   15.359   59.710   11.265 -17.01002 19.04734 
1 1 1  -16   35   10 o   41.464   15.223   20.190   18.965   20.190   18.965   0.0000   0.0000   41.464   15.223  ?   ?  0.000000 15.22263 
1 1 1  -16   36    1 o   65.933   10.927   54.012   15.938   0.0000   0.0000   54.012   15.938  ?   ?    65.933   10.927 0.000000 10.92679 
1 1 1  -16   36    2 o   15.093   7.2034  -8.8776   6.9549 -24.4299   10.652   2.6784   9.1822   15.696   7.7858   24.384   10.084 -8.688417 12.74030 
1 1 1  -16   36    3 f   59.664   9.3782   43.665   12.404   48.071   22.432   41.725   14.888   59.514   16.069   57.308   11.728 2.205826 19.89338 
1 1 1  -16   36    4 o   57.875   9.0954   41.038   11.670   40.399   20.457   41.346   14.208   54.709   15.569   57.194   11.237 -2.485554 19.20077 
1 1 1  -16   36    5 o   24.124   10.048   2.3656   9.2075   40.585   19.792  -8.1899   10.402   54.873   15.208   20.093   9.3430 34.77962 17.84875 
1 1 1  -16   36    6 o   55.189   10.297   38.137   12.549   31.118   24.903   40.525   14.528   48.807   17.511   56.331   11.635 -7.523777 21.02445 
1 1 1  -16   36    7 o   74.165   8.5200   66.570   14.223   46.320   27.509   73.958   16.616   57.147   18.446   77.725   9.5240 -20.57831 20.75923 
1 1 1  -16   36    8 o   52.624   15.307   37.392   19.571   37.392   19.571   0.0000   0.0000   52.624   15.307  ?   ?  0.000000 15.30723 
1 1 1  -16   37    1 o   24.839   10.524   1.5852   10.375   0.0000   0.0000   1.5852   10.375  ?   ?    24.839   10.524 0.000000 10.52442 
1 1 1  -16   37    2 o   27.462   11.104   5.1111   10.824   0.0000   0.0000   5.1111   10.824  ?   ?    27.462   11.104 0.000000 11.10366 
1 1 1  -16   37    3 o   60.744   16.284   51.068   23.138   51.068   23.138   0.0000   0.0000   60.744   16.284  ?   ?  0.000000 16.28435 
1 1 1  -16   37    4 o   23.344   9.7833   1.9125   8.8095   13.951   17.908  -1.9307   10.118   37.278   14.533   22.558   9.9659 14.71994 17.62186 
1 1 1  -16   37    5 o   56.168   9.7718   39.233   12.126   80.085   23.316   24.088   14.197   78.490   13.441   43.106   13.160 35.38455 18.81117 
1 1 1  -16   37    6 o   91.324   8.1976  100.303   16.980  133.734   30.429   85.188   20.462  101.915   13.345   82.526   11.097 19.38869 17.35546 
1 1 1  -16   38    1 o   39.080   10.451   19.429   9.5450   27.438   14.940   13.905   12.407   45.604   13.404   34.657   12.369 10.94744 18.23922 
1 1 1  -16   38    2 o   49.582   10.037   30.946   11.016   20.494   17.904   37.314   13.974   41.028   14.831   53.830   11.662 -12.80191 18.86727 
1 1 1  -15  -49    1 o   19.919   9.7145  -3.0978   14.430   0.0000   0.0000  -3.0978   14.430  ?   ?    19.919   9.7145 0.000000 9.714542 
1 1 1  -15  -49    2 o   20.504   10.426 -22.1724   26.360   0.0000   0.0000 -22.1724   26.360  ?   ?    20.504   10.426 0.000000 10.42567 
1 1 1  -15  -49    3 f   21.469   10.344   3.6174   15.127   0.0000   0.0000   3.6174   15.127  ?   ?    21.469   10.344 0.000000 10.34446 
1 1 1  -15  -49    4 o   20.688   9.9457   2.4170   13.798   0.0000   0.0000   2.4170   13.798  ?   ?    20.688   9.9457 0.000000 9.945708 
1 1 1  -15  -48    2 o   18.631   9.2087 -10.9729   14.419   0.0000   0.0000 -10.9729   14.419  ?   ?    18.631   9.2087 0.000000 9.208748 
1 1 1  -15  -48    3 o   20.452   9.8344  -0.5321   13.510   0.0000   0.0000  -0.5321   13.510  ?   ?    20.452   9.8344 0.000000 9.834371 
1 1 1  -15  -48    4 o   22.757   10.657   7.5071   13.927   0.0000   0.0000   7.5071   13.927  ?   ?    22.757   10.657 0.000000 10.65712 
1 1 1  -15  -48    5 f   17.574   8.7088 -11.2000   13.201   0.0000   0.0000 -11.2000   13.201  ?   ?    17.574   8.7088 0.000000 8.708751 
1 1 1  -15  -48    6 o   27.217   12.100   21.305   15.148   0.0000   0.0000   21.305   15.148  ?   ?    27.217   12.100 0.000000 12.09981 
1 1 1  -15  -48    7 o   23.190   11.723   7.8036   30.234   0.0000   0.0000   7.8036   30.234  ?   ?    23.190   11.723 0.000000 11.72255 
1 1 1  -15  -48    8 o   24.868   12.615   33.873   37.015   0.0000   0.0000   33.873   37.015  ?   ?    24.868   12.615 0.000000 12.61460 
1 1 1  -15  -47    1 o   27.573   12.337   14.481   16.015   0.0000   0.0000   14.481   16.015  ?   ?    27.573   12.337 0.000000 12.33726 
1 1 1  -15  -47    2 o   29.422   12.420   18.862   14.362   0.0000   0.0000   18.862   14.362  ?   ?    29.422   12.420 0.000000 12.42041 
1 1 1  -15  -47    3 o   24.816   11.498   8.7198   15.543   0.0000   0.0000   8.7198   15.543  ?   ?    24.816   11.498 0.000000 11.49839 
1 1 1  -15  -47    4 o   27.403   12.423   17.192   16.859   0.0000   0.0000   17.192   16.859  ?   ?    27.403   12.423 0.000000 12.42342 
1 1 1  -15  -47    5 o   26.464   11.783   14.959   14.422   0.0000   0.0000   14.959   14.422  ?   ?    26.464   11.783 0.000000 11.78304 
1 1 1  -15  -47    6 o   27.346   13.541   30.562   31.691   0.0000   0.0000   30.562   31.691  ?   ?    27.346   13.541 0.000000 13.54070 
1 1 1  -15  -47    7 o   27.096   12.120   18.976   15.442   0.0000   0.0000   18.976   15.442  ?   ?    27.096   12.120 0.000000 12.11985 
1 1 1  -15  -47    8 o   24.064   11.130   11.645   14.464   0.0000   0.0000   11.645   14.464  ?   ?    24.064   11.130 0.000000 11.12967 
1 1 1  -15  -47    9 o   21.503   10.931 -13.1534   28.845   0.0000   0.0000 -13.1534   28.845  ?   ?    21.503   10.931 0.000000 10.93091 
1 1 1  -15  -47   10 o   20.548   10.544 -33.3649   33.021   0.0000   0.0000 -33.3649   33.021  ?   ?    20.548   10.544 0.000000 10.54388 
1 1 1  -15  -46    1 o   30.489   14.568   18.192   28.624   0.0000   0.0000   18.192   28.624  ?   ?    30.489   14.568 0.000000 14.56825 
1 1 1  -15  -46    2 o   18.355   8.9954 -13.6764   12.821   0.0000   0.0000 -13.6764   12.821  ?   ?    18.355   8.9954 0.000000 8.995351 
1 1 1  -15  -46    3 o   22.050   11.163 -39.9971   28.078   0.0000   0.0000 -39.9971   28.078  ?   ?    22.050   11.163 0.000000 11.16320 
1 1 1  -15  -46    4 o   23.196   10.959   0.4317   15.309   0.0000   0.0000   0.4317   15.309  ?   ?    23.196   10.959 0.000000 10.95851 
1 1 1  -15  -46    5 o   31.466   12.803   21.387   14.494   0.0000   0.0000   21.387   14.494  ?   ?    31.466   12.803 0.000000 12.80251 
1 1 1  -15  -46    6 o   26.826   11.875   12.820   14.433   0.0000   0.0000   12.820   14.433  ?   ?    26.826   11.875 0.000000 11.87458 
1 1 1  -15  -46    7 o   25.569   12.701   4.0871   28.721   0.0000   0.0000   4.0871   28.721  ?   ?    25.569   12.701 0.000000 12.70063 
1 1 1  -15  -46    8 o   17.508   8.6864 -15.1037   13.287   0.0000   0.0000 -15.1037   13.287  ?   ?    17.508   8.6864 0.000000 8.686420 
1 1 1  -15  -46    9 o   26.198   11.877   15.118   15.410   0.0000   0.0000   15.118   15.410  ?   ?    26.198   11.877 0.000000 11.87727 
1 1 1  -15  -46   10 o   25.969   12.956   22.394   31.259   0.0000   0.0000   22.394   31.259  ?   ?    25.969   12.956 0.000000 12.95594 
1 1 1  -15  -46   11 o   20.900   10.638 -22.7504   27.966   0.0000   0.0000 -22.7504   27.966  ?   ?    20.900   10.638 0.000000 10.63791 
1 1 1  -15  -46   12 o   30.632   15.093   88.110   37.697   0.0000   0.0000   88.110   37.697  ?   ?    30.632   15.093 0.000000 15.09306 
1 1 1  -15  -45    1 o   26.660   12.990  -6.4084   25.628   0.0000   0.0000  -6.4084   25.628  ?   ?    26.660   12.990 0.000000 12.98981 
1 1 1  -15  -45    2 o   29.091   12.322   13.142   14.213   0.0000   0.0000   13.142   14.213  ?   ?    29.091   12.322 0.000000 12.32203 
1 1 1  -15  -45    3 o   22.916   10.617   0.0240   13.250   0.0000   0.0000   0.0240   13.250  ?   ?    22.916   10.617 0.000000 10.61749 
1 1 1  -15  -45    4 o   27.882   11.521   12.020   11.969   0.0000   0.0000   12.020   11.969  ?   ?    27.882   11.521 0.000000 11.52061 
1 1 1  -15  -45    5 o   34.721   14.117   26.916   17.608   0.0000   0.0000   26.916   17.608  ?   ?    34.721   14.117 0.000000 14.11683 
1 1 1  -15  -45    6 o   30.781   12.670   18.151   14.404   0.0000   0.0000   18.151   14.404  ?   ?    30.781   12.670 0.000000 12.67029 
1 1 1  -15  -45    7 o   23.283   10.826   1.8269   13.969   0.0000   0.0000   1.8269   13.969  ?   ?    23.283   10.826 0.000000 10.82641 
1 1 1  -15  -45    8 o   28.126   12.336   14.427   15.243   0.0000   0.0000   14.427   15.243  ?   ?    28.126   12.336 0.000000 12.33555 
1 1 1  -15  -45    9 o   20.018   9.4914  -2.9415   11.682   0.0000   0.0000  -2.9415   11.682  ?   ?    20.018   9.4914 0.000000 9.491374 
1 1 1  -15  -45   10 o   21.774   10.180   1.5839   12.619   0.0000   0.0000   1.5839   12.619  ?   ?    21.774   10.180 0.000000 10.17957 
1 1 1  -15  -45   11 o   25.113   12.570   4.1592   30.531   0.0000   0.0000   4.1592   30.531  ?   ?    25.113   12.570 0.000000 12.57017 
1 1 1  -15  -45   12 o   20.827   10.603 -31.7263   27.880   0.0000   0.0000 -31.7263   27.880  ?   ?    20.827   10.603 0.000000 10.60263 
1 1 1  -15  -45   13 o   19.232   9.8375 -44.1297   26.551   0.0000   0.0000 -44.1297   26.551  ?   ?    19.232   9.8375 0.000000 9.837529 
1 1 1  -15  -44    1 o   23.355   10.971  -4.6050   14.955   0.0000   0.0000  -4.6050   14.955  ?   ?    23.355   10.971 0.000000 10.97093 
1 1 1  -15  -44    2 o   29.463   14.299  -3.5389   30.241   0.0000   0.0000  -3.5389   30.241  ?   ?    29.463   14.299 0.000000 14.29922 
1 1 1  -15  -44    3 o   26.284   11.899   4.2129   15.400   0.0000   0.0000   4.2129   15.400  ?   ?    26.284   11.899 0.000000 11.89921 
1 1 1  -15  -44    4 o   25.592   11.697   3.0132   15.335   0.0000   0.0000   3.0132   15.335  ?   ?    25.592   11.697 0.000000 11.69739 
1 1 1  -15  -44    5 o   18.075   8.9916 -24.0848   14.610   0.0000   0.0000 -24.0848   14.610  ?   ?    18.075   8.9916 0.000000 8.991615 
1 1 1  -15  -44    6 o   40.233   14.738   34.720   17.761   0.0000   0.0000   34.720   17.761  ?   ?    40.233   14.738 0.000000 14.73789 
1 1 1  -15  -44    7 o   31.476   13.922   19.255   19.805   0.0000   0.0000   19.255   19.805  ?   ?    31.476   13.922 0.000000 13.92249 
1 1 1  -15  -44    8 o   27.987   12.008   12.122   13.808   0.0000   0.0000   12.122   13.808  ?   ?    27.987   12.008 0.000000 12.00773 
1 1 1  -15  -44    9 o   21.965   10.452  -3.7710   14.424   0.0000   0.0000  -3.7710   14.424  ?   ?    21.965   10.452 0.000000 10.45226 
1 1 1  -15  -44   10 o   27.356   12.076   11.741   14.827   0.0000   0.0000   11.741   14.827  ?   ?    27.356   12.076 0.000000 12.07565 
1 1 1  -15  -44   11 o   26.903   11.953   11.670   14.761   0.0000   0.0000   11.670   14.761  ?   ?    26.903   11.953 0.000000 11.95299 
1 1 1  -15  -44   12 o   29.887   14.568   29.467   32.315   0.0000   0.0000   29.467   32.315  ?   ?    29.887   14.568 0.000000 14.56755 
1 1 1  -15  -44   13 o   18.366   9.4012 -58.9702   24.642   0.0000   0.0000 -58.9702   24.642  ?   ?    18.366   9.4012 0.000000 9.401214 
1 1 1  -15  -44   14 o   35.204   16.632   83.277   35.264   0.0000   0.0000   83.277   35.264  ?   ?    35.204   16.632 0.000000 16.63165 
1 1 1  -15  -43    1 o   28.269   12.372   6.0004   15.263   0.0000   0.0000   6.0004   15.263  ?   ?    28.269   12.372 0.000000 12.37237 
1 1 1  -15  -43    2 o   26.569   12.099   0.8987   16.215   0.0000   0.0000   0.8987   16.215  ?   ?    26.569   12.099 0.000000 12.09950 
1 1 1  -15  -43    3 o   50.738   19.651   66.771   32.576   0.0000   0.0000   66.771   32.576  ?   ?    50.738   19.651 0.000000 19.65105 
1 1 1  -15  -43    4 o   30.064   14.288   0.0001   26.784   0.0000   0.0000   0.0001   26.784  ?   ?    30.064   14.288 0.000000 14.28828 
1 1 1  -15  -43    5 o   40.039   14.455   29.649   17.000   0.0000   0.0000   29.649   17.000  ?   ?    40.039   14.455 0.000000 14.45497 
1 1 1  -15  -43    6 o   30.818   12.682   14.100   14.424   0.0000   0.0000   14.100   14.424  ?   ?    30.818   12.682 0.000000 12.68178 
1 1 1  -15  -43    7 o   45.339   18.933   63.976   32.815   0.0000   0.0000   63.976   32.815  ?   ?    45.339   18.933 0.000000 18.93314 
1 1 1  -15  -43    8 o   36.459   15.347   29.655   21.827   0.0000   0.0000   29.655   21.827  ?   ?    36.459   15.347 0.000000 15.34701 
1 1 1  -15  -43    9 o   29.359   12.921   12.820   16.858   0.0000   0.0000   12.820   16.858  ?   ?    29.359   12.921 0.000000 12.92124 
1 1 1  -15  -43   10 f   24.251   11.398  -0.2149   16.183   0.0000   0.0000  -0.2149   16.183  ?   ?    24.251   11.398 0.000000 11.39822 
1 1 1  -15  -43   11 o   28.492   12.769   12.557   17.232   0.0000   0.0000   12.557   17.232  ?   ?    28.492   12.769 0.000000 12.76921 
1 1 1  -15  -43   12 o   22.924   10.286   3.7247   11.217   0.0000   0.0000   3.7247   11.217  ?   ?    22.924   10.286 0.000000 10.28594 
1 1 1  -15  -43   13 o   25.712   10.315   10.052   9.2622   0.0000   0.0000   10.052   9.2622  ?   ?    25.712   10.315 0.000000 10.31500 
1 1 1  -15  -43   14 o   29.298   14.232   22.314   30.133   0.0000   0.0000   22.314   30.133  ?   ?    29.298   14.232 0.000000 14.23176 
1 1 1  -15  -43   15 o   32.355   15.492   49.661   32.743   0.0000   0.0000   49.661   32.743  ?   ?    32.355   15.492 0.000000 15.49245 
1 1 1  -15  -42    1 o   31.563   13.068   10.864   15.445   0.0000   0.0000   10.864   15.445  ?   ?    31.563   13.068 0.000000 13.06838 
1 1 1  -15  -42    2 o   43.983   14.883   31.760   17.844   0.0000   0.0000   31.760   17.844  ?   ?    43.983   14.883 0.000000 14.88279 
1 1 1  -15  -42    3 o   34.978   13.913   17.325   16.705   0.0000   0.0000   17.325   16.705  ?   ?    34.978   13.913 0.000000 13.91254 
1 1 1  -15  -42    4 f   30.543   14.399  -3.3222   26.177   0.0000   0.0000  -3.3222   26.177  ?   ?    30.543   14.399 0.000000 14.39923 
1 1 1  -15  -42    5 o   51.605   19.536   62.254   31.711   0.0000   0.0000   62.254   31.711  ?   ?    51.605   19.536 0.000000 19.53644 
1 1 1  -15  -42    6 o   26.335   11.965   0.8412   15.743   0.0000   0.0000   0.8412   15.743  ?   ?    26.335   11.965 0.000000 11.96536 
1 1 1  -15  -42    7 o   30.485   13.044   11.109   16.211   0.0000   0.0000   11.109   16.211  ?   ?    30.485   13.044 0.000000 13.04379 
1 1 1  -15  -42    8 o   30.280   13.044   11.358   16.418   0.0000   0.0000   11.358   16.418  ?   ?    30.280   13.044 0.000000 13.04382 
1 1 1  -15  -42    9 o   31.215   13.967   12.587   20.523   0.0000   0.0000   12.587   20.523  ?   ?    31.215   13.967 0.000000 13.96665 
1 1 1  -15  -42   10 o   34.673   14.099   22.351   17.568   0.0000   0.0000   22.351   17.568  ?   ?    34.673   14.099 0.000000 14.09937 
1 1 1  -15  -42   11 o   26.932   11.383   9.1809   12.086   0.0000   0.0000   9.1809   12.086  ?   ?    26.932   11.383 0.000000 11.38287 
1 1 1  -15  -42   12 o   42.816   12.740   32.762   13.428   0.0000   0.0000   32.762   13.428  ?   ?    42.816   12.740 0.000000 12.74007 
1 1 1  -15  -42   13 o   29.682   11.154   14.556   10.293   0.0000   0.0000   14.556   10.293  ?   ?    29.682   11.154 0.000000 11.15364 
1 1 1  -15  -42   14 o   22.395   10.193   2.0231   11.489   0.0000   0.0000   2.0231   11.489  ?   ?    22.395   10.193 0.000000 10.19312 
1 1 1  -15  -42   15 o   29.491   14.248   16.941   29.170   0.0000   0.0000   16.941   29.170  ?   ?    29.491   14.248 0.000000 14.24812 
1 1 1  -15  -41    1 o   33.254   13.475   12.046   15.982   0.0000   0.0000   12.046   15.982  ?   ?    33.254   13.475 0.000000 13.47540 
1 1 1  -15  -41    2 o   32.162   13.363   10.070   16.228   0.0000   0.0000   10.070   16.228  ?   ?    32.162   13.363 0.000000 13.36314 
1 1 1  -15  -41    3 o   56.746   14.027   48.241   18.142   0.0000   0.0000   48.241   18.142  ?   ?    56.746   14.027 0.000000 14.02710 
1 1 1  -15  -41    4 o   24.516   11.424  -7.2363   15.687   0.0000   0.0000  -7.2363   15.687  ?   ?    24.516   11.424 0.000000 11.42447 
1 1 1  -15  -41    5 o   29.115   13.897 -12.9221   25.904   0.0000   0.0000 -12.9221   25.904  ?   ?    29.115   13.897 0.000000 13.89713 
1 1 1  -15  -41    6 o   33.529   15.432   4.9139   27.324   0.0000   0.0000   4.9139   27.324  ?   ?    33.529   15.432 0.000000 15.43182 
1 1 1  -15  -41    7 o   23.991   11.248  -7.2410   15.593   0.0000   0.0000  -7.2410   15.593  ?   ?    23.991   11.248 0.000000 11.24830 
1 1 1  -15  -41    8 o   34.758   13.985   17.657   17.078   0.0000   0.0000   17.657   17.078  ?   ?    34.758   13.985 0.000000 13.98486 
1 1 1  -15  -41    9 o   50.638   14.036   42.340   16.859   0.0000   0.0000   42.340   16.859  ?   ?    50.638   14.036 0.000000 14.03626 
1 1 1  -15  -41   10 o   27.009   11.575   6.6502   12.803   0.0000   0.0000   6.6502   12.803  ?   ?    27.009   11.575 0.000000 11.57489 
1 1 1  -15  -41   11 o   27.351   11.618   7.9997   12.697   0.0000   0.0000   7.9997   12.697  ?   ?    27.351   11.618 0.000000 11.61796 
1 1 1  -15  -41   12 o   24.637   10.671   4.8773   11.107   0.0000   0.0000   4.8773   11.107  ?   ?    24.637   10.671 0.000000 10.67103 
1 1 1  -15  -41   13 o   67.540   10.025   66.595   15.051   0.0000   0.0000   66.595   15.051  ?   ?    67.540   10.025 0.000000 10.02474 
1 1 1  -15  -41   14 o   42.721   13.050   33.106   13.957   0.0000   0.0000   33.106   13.957  ?   ?    42.721   13.050 0.000000 13.04991 
1 1 1  -15  -41   15 o   24.933   10.433   7.7506   9.9960   0.0000   0.0000   7.7506   9.9960  ?   ?    24.933   10.433 0.000000 10.43343 
1 1 1  -15  -40    1 o   54.500   15.767   44.199   20.817   0.0000   0.0000   44.199   20.817  ?   ?    54.500   15.767 0.000000 15.76731 
1 1 1  -15  -40    2 o   83.009   11.021   89.891   20.454   0.0000   0.0000   89.891   20.454  ?   ?    83.009   11.021 0.000000 11.02080 
1 1 1  -15  -40    3 o   25.851   11.840  -5.4116   15.817   0.0000   0.0000  -5.4116   15.817  ?   ?    25.851   11.840 0.000000 11.83984 
1 1 1  -15  -40    4 o   49.425   13.868   35.513   16.349   0.0000   0.0000   35.513   16.349  ?   ?    49.425   13.868 0.000000 13.86808 
1 1 1  -15  -40    5 o   27.047   12.306  -3.1956   16.727   0.0000   0.0000  -3.1956   16.727  ?   ?    27.047   12.306 0.000000 12.30617 
1 1 1  -15  -40    6 o   39.489   13.793   22.547   15.363   0.0000   0.0000   22.547   15.363  ?   ?    39.489   13.793 0.000000 13.79286 
1 1 1  -15  -40    7 o   38.240   16.772   16.781   28.183   0.0000   0.0000   16.781   28.183  ?   ?    38.240   16.772 0.000000 16.77229 
1 1 1  -15  -40    8 o   46.350   15.348   35.065   18.988   0.0000   0.0000   35.065   18.988  ?   ?    46.350   15.348 0.000000 15.34764 
1 1 1  -15  -40    9 o   28.041   11.337   8.1626   11.283   0.0000   0.0000   8.1626   11.283  ?   ?    28.041   11.337 0.000000 11.33680 
1 1 1  -15  -40   10 o   39.738   12.504   23.910   12.706   0.0000   0.0000   23.910   12.706  ?   ?    39.738   12.504 0.000000 12.50377 
1 1 1  -15  -40   11 o   30.173   12.223   11.158   13.145   0.0000   0.0000   11.158   13.145  ?   ?    30.173   12.223 0.000000 12.22311 
1 1 1  -15  -40   12 f   40.209   13.414   26.720   14.498   0.0000   0.0000   26.720   14.498  ?   ?    40.209   13.414 0.000000 13.41352 
1 1 1  -15  -40   13 o   43.282   12.661   30.461   13.356   0.0000   0.0000   30.461   13.356  ?   ?    43.282   12.661 0.000000 12.66111 
1 1 1  -15  -40   14 o   38.088   12.626   24.400   12.851   0.0000   0.0000   24.400   12.851  ?   ?    38.088   12.626 0.000000 12.62635 
1 1 1  -15  -40   15 o   37.984   13.411   26.500   14.552   0.0000   0.0000   26.500   14.552  ?   ?    37.984   13.411 0.000000 13.41132 
1 1 1  -15  -40   16 o   20.620   9.7034  -4.4018   11.792   0.0000   0.0000  -4.4018   11.792  ?   ?    20.620   9.7034 0.000000 9.703382 
1 1 1  -15  -39    1 o   90.407   10.332  102.496   21.029   0.0000   0.0000  102.496   21.029  ?   ?    90.407   10.332 0.000000 10.33170 
1 1 1  -15  -39    2 o   30.111   11.611   8.9879   11.336   0.0000   0.0000   8.9879   11.336  ?   ?    30.111   11.611 0.000000 11.61104 
1 1 1  -15  -39    3 o   92.778   8.4236  105.476   17.721   0.0000   0.0000  105.476   17.721  ?   ?    92.778   8.4236 0.000000 8.423635 
1 1 1  -15  -39    4 o   46.699   11.683   29.133   12.476   0.0000   0.0000   29.133   12.476  ?   ?    46.699   11.683 0.000000 11.68342 
1 1 1  -15  -39    5 o   42.297   13.715   24.748   15.197   0.0000   0.0000   24.748   15.197  ?   ?    42.297   13.715 0.000000 13.71462 
1 1 1  -15  -39    6 o   42.747   14.478   25.868   16.888   0.0000   0.0000   25.868   16.888  ?   ?    42.747   14.478 0.000000 14.47849 
1 1 1  -15  -39    7 o   33.833   13.867   11.370   17.158   0.0000   0.0000   11.370   17.158  ?   ?    33.833   13.867 0.000000 13.86690 
1 1 1  -15  -39    8 o   33.539   15.384  -0.7809   26.843   0.0000   0.0000  -0.7809   26.843  ?   ?    33.539   15.384 0.000000 15.38433 
1 1 1  -15  -39    9 o   31.984   12.121   12.504   12.214   0.0000   0.0000   12.504   12.214  ?   ?    31.984   12.121 0.000000 12.12104 
1 1 1  -15  -39   10 o   46.508   12.278   31.135   13.280   0.0000   0.0000   31.135   13.280  ?   ?    46.508   12.278 0.000000 12.27753 
1 1 1  -15  -39   11 o   54.054   10.866   40.376   12.997   0.0000   0.0000   40.376   12.997  ?   ?    54.054   10.866 0.000000 10.86556 
1 1 1  -15  -39   12 o   26.172   11.280   4.1017   12.288   0.0000   0.0000   4.1017   12.288  ?   ?    26.172   11.280 0.000000 11.27951 
1 1 1  -15  -39   13 o   18.182   8.5486  -6.6504   9.1159   0.0000   0.0000  -6.6504   9.1159  ?   ?    18.182   8.5486 0.000000 8.548608 
1 1 1  -15  -39   14 o   70.731   12.101   74.560   18.916   0.0000   0.0000   74.560   18.916  ?   ?    70.731   12.101 0.000000 12.10091 
1 1 1  -15  -39   15 o   48.713   12.583   37.845   14.150   0.0000   0.0000   37.845   14.150  ?   ?    48.713   12.583 0.000000 12.58263 
1 1 1  -15  -39   16 o   64.582   10.187   60.154   14.582   0.0000   0.0000   60.154   14.582  ?   ?    64.582   10.187 0.000000 10.18684 
1 1 1  -15  -39   17 o   30.089   12.216   14.001   13.163   0.0000   0.0000   14.001   13.163  ?   ?    30.089   12.216 0.000000 12.21598 
1 1 1  -15  -38    1 o   61.195   10.943   47.105   14.788   0.0000   0.0000   47.105   14.788  ?   ?    61.195   10.943 0.000000 10.94316 
1 1 1  -15  -38    3 o   64.136   12.728   53.602   18.053   0.0000   0.0000   53.602   18.053  ?   ?    64.136   12.728 0.000000 12.72809 
1 1 1  -15  -38    4 o   23.721   10.648  -3.6235   12.033   0.0000   0.0000  -3.6235   12.033  ?   ?    23.721   10.648 0.000000 10.64770 
1 1 1  -15  -38    5 o   80.762   9.4450   80.729   17.157   0.0000   0.0000   80.729   17.157  ?   ?    80.762   9.4450 0.000000 9.444951 
1 1 1  -15  -38    6 o   26.848   11.461   2.3292   12.463   0.0000   0.0000   2.3292   12.463  ?   ?    26.848   11.461 0.000000 11.46070 
1 1 1  -15  -38    7 o   37.442   12.464   18.226   12.519   0.0000   0.0000   18.226   12.519  ?   ?    37.442   12.464 0.000000 12.46392 
1 1 1  -15  -38    8 o   23.105   10.306  -2.0873   11.085   0.0000   0.0000  -2.0873   11.085  ?   ?    23.105   10.306 0.000000 10.30611 
1 1 1  -15  -38    9 o   44.738   18.134   28.331   28.953   0.0000   0.0000   28.331   28.953  ?   ?    44.738   18.134 0.000000 18.13415 
1 1 1  -15  -38   10 o   44.563   18.084   29.629   28.834   0.0000   0.0000   29.629   28.834  ?   ?    44.563   18.084 0.000000 18.08440 
1 1 1  -15  -38   11 o   45.019   12.375   28.715   13.166   0.0000   0.0000   28.715   13.166  ?   ?    45.019   12.375 0.000000 12.37523 
1 1 1  -15  -38   12 o   38.170   12.589   20.795   12.780   0.0000   0.0000   20.795   12.780  ?   ?    38.170   12.589 0.000000 12.58903 
1 1 1  -15  -38   13 o   23.233   10.133   1.2225   10.162   0.0000   0.0000   1.2225   10.162  ?   ?    23.233   10.133 0.000000 10.13326 
1 1 1  -15  -38   14 o   54.022   13.387   44.604   16.494   0.0000   0.0000   44.604   16.494  ?   ?    54.022   13.387 0.000000 13.38727 
1 1 1  -15  -38   15 o   41.544   12.663   26.652   13.150   0.0000   0.0000   26.652   13.150  ?   ?    41.544   12.663 0.000000 12.66250 
1 1 1  -15  -38   16 o   17.038   8.2606 -12.6527   10.025   0.0000   0.0000 -12.6527   10.025  ?   ?    17.038   8.2606 0.000000 8.260628 
1 1 1  -15  -38   17 o   54.846   11.831   45.958   14.438   0.0000   0.0000   45.958   14.438  ?   ?    54.846   11.831 0.000000 11.83139 
1 1 1  -15  -38   18 o   34.153   12.195   19.148   12.062   0.0000   0.0000   19.148   12.062  ?   ?    34.153   12.195 0.000000 12.19501 
1 1 1  -15  -37    1 o   52.566   12.794   35.335   15.270   0.0000   0.0000   35.335   15.270  ?   ?    52.566   12.794 0.000000 12.79434 
1 1 1  -15  -37    2 o   28.137   11.720   3.4133   12.527   0.0000   0.0000   3.4133   12.527  ?   ?    28.137   11.720 0.000000 11.71992 
1 1 1  -15  -37    3 f   62.884   12.732   50.543   17.724   0.0000   0.0000   50.543   17.724  ?   ?    62.884   12.732 0.000000 12.73206 
1 1 1  -15  -37    4 o   62.661   12.801   50.483   17.766   0.0000   0.0000   50.483   17.766  ?   ?    62.661   12.801 0.000000 12.80054 
1 1 1  -15  -37    5 o   60.426   11.062   46.003   14.759   0.0000   0.0000   46.003   14.759  ?   ?    60.426   11.062 0.000000 11.06205 
1 1 1  -15  -37    6 f   80.044   8.7772   77.846   15.842   0.0000   0.0000   77.846   15.842  ?   ?    80.044   8.7772 0.000000 8.777243 
1 1 1  -15  -37    7 o   18.462   8.6986  -9.3344   9.5277   0.0000   0.0000  -9.3344   9.5277  ?   ?    18.462   8.6986 0.000000 8.698629 
1 1 1  -15  -37    8 o   37.267   12.622   17.464   12.835   0.0000   0.0000   17.464   12.835  ?   ?    37.267   12.622 0.000000 12.62203 
1 1 1  -15  -37    9 o   47.386   12.329   30.069   13.519   0.0000   0.0000   30.069   13.519  ?   ?    47.386   12.329 0.000000 12.32913 
1 1 1  -15  -37   10 o   48.701   18.791   35.340   29.703   0.0000   0.0000   35.340   29.703  ?   ?    48.701   18.791 0.000000 18.79058 
1 1 1  -15  -37   11 o   45.003   18.176   28.362   28.966   0.0000   0.0000   28.362   28.966  ?   ?    45.003   18.176 0.000000 18.17550 
1 1 1  -15  -37   13 o   29.722   11.133   10.308   10.238   0.0000   0.0000   10.308   10.238  ?   ?    29.722   11.133 0.000000 11.13348 
1 1 1  -15  -37   14 o   43.246   12.785   27.228   13.558   0.0000   0.0000   27.228   13.558  ?   ?    43.246   12.785 0.000000 12.78489 
1 1 1  -15  -37   15 o   23.078   10.500  -2.8752   12.178   0.0000   0.0000  -2.8752   12.178  ?   ?    23.078   10.500 0.000000 10.50032 
1 1 1  -15  -37   16 o   41.627   12.504   26.074   12.889   0.0000   0.0000   26.074   12.889  ?   ?    41.627   12.504 0.000000 12.50399 
1 1 1  -15  -37   17 o   28.957   11.672   9.8741   11.921   0.0000   0.0000   9.8741   11.921  ?   ?    28.957   11.672 0.000000 11.67226 
1 1 1  -15  -37   18 o   43.697   12.634   30.432   13.370   0.0000   0.0000   30.432   13.370  ?   ?    43.697   12.634 0.000000 12.63424 
1 1 1  -15  -37   19 o   14.189   7.0893 -21.4345   9.5101   0.0000   0.0000 -21.4345   9.5101  ?   ?    14.189   7.0893 0.000000 7.089269 
1 1 1  -15  -37   20 o   45.402   12.368   34.123   13.220   0.0000   0.0000   34.123   13.220  ?   ?    45.402   12.368 0.000000 12.36822 
1 1 1  -15  -37   21 o   16.172   8.2418 -53.1659   17.208   0.0000   0.0000 -53.1659   17.208  ?   ?    16.172   8.2418 0.000000 8.241766 
1 1 1  -15  -37   22 o   28.416   13.822   1.9859   28.672   0.0000   0.0000   1.9859   28.672  ?   ?    28.416   13.822 0.000000 13.82155 
1 1 1  -15  -36    1 o   63.219   11.765   49.510   16.424   0.0000   0.0000   49.510   16.424  ?   ?    63.219   11.765 0.000000 11.76540 
1 1 1  -15  -36    2 o  145.109   8.1227  248.379   26.913   0.0000   0.0000  248.379   26.913  ?   ?   145.109   8.1227 0.000000 8.122714 
1 1 1  -15  -36    3 o  127.540   8.1230  192.304   23.626   0.0000   0.0000  192.304   23.626  ?   ?   127.540   8.1230 0.000000 8.122977 
1 1 1  -15  -36    4 o   48.994   12.388   30.456   13.919   0.0000   0.0000   30.456   13.919  ?   ?    48.994   12.388 0.000000 12.38792 
1 1 1  -15  -36    5 o  104.219   9.4850  130.664   22.413   0.0000   0.0000  130.664   22.413  ?   ?   104.219   9.4850 0.000000 9.484952 
1 1 1  -15  -36    6 o   84.657   8.7716   86.123   16.777   0.0000   0.0000   86.123   16.777  ?   ?    84.657   8.7716 0.000000 8.771627 
1 1 1  -15  -36    7 o   70.154   9.5608   60.135   14.976   0.0000   0.0000   60.135   14.976  ?   ?    70.154   9.5608 0.000000 9.560827 
1 1 1  -15  -36    8 o   29.939   11.364   8.6668   10.747   0.0000   0.0000   8.6668   10.747  ?   ?    29.939   11.364 0.000000 11.36444 
1 1 1  -15  -36    9 o   26.554   11.269   2.1092   11.926   0.0000   0.0000   2.1092   11.926  ?   ?    26.554   11.269 0.000000 11.26883 
1 1 1  -15  -36   10 o   35.166   15.812  -2.1768   26.658   0.0000   0.0000  -2.1768   26.658  ?   ?    35.166   15.812 0.000000 15.81155 
1 1 1  -15  -36   12 o   35.240   15.899   0.0014   27.215   0.0000   0.0000   0.0014   27.215  ?   ?    35.240   15.899 0.000000 15.89861 
1 1 1  -15  -36   13 o   81.911   19.497  108.759   36.080   0.0000   0.0000  108.759   36.080  ?   ?    81.911   19.497 0.000000 19.49672 
1 1 1  -15  -36   14 o   24.827   10.872   0.4642   11.802   0.0000   0.0000   0.4642   11.802  ?   ?    24.827   10.872 0.000000 10.87225 
1 1 1  -15  -36   15 o   61.672   11.016   51.108   15.003   0.0000   0.0000   51.108   15.003  ?   ?    61.672   11.016 0.000000 11.01607 
1 1 1  -15  -36   16 o   26.497   11.439   3.2708   12.679   0.0000   0.0000   3.2708   12.679  ?   ?    26.497   11.439 0.000000 11.43892 
1 1 1  -15  -36   17 o   29.601   11.838   9.7892   12.160   0.0000   0.0000   9.7892   12.160  ?   ?    29.601   11.838 0.000000 11.83815 
1 1 1  -15  -36   18 o   26.285   11.155   5.2009   11.688   0.0000   0.0000   5.2009   11.688  ?   ?    26.285   11.155 0.000000 11.15517 
1 1 1  -15  -36   19 o   22.097   9.7008   1.2220   9.4481   0.0000   0.0000   1.2220   9.4481  ?   ?    22.097   9.7008 0.000000 9.700821 
1 1 1  -15  -36   20 f   27.467   10.883   9.4361   10.184   0.0000   0.0000   9.4361   10.184  ?   ?    27.467   10.883 0.000000 10.88294 
1 1 1  -15  -36   21 o   51.789   12.201   42.747   14.246   0.0000   0.0000   42.747   14.246  ?   ?    51.789   12.201 0.000000 12.20139 
1 1 1  -15  -36   22 o   30.652   14.650   8.6653   28.992   0.0000   0.0000   8.6653   28.992  ?   ?    30.652   14.650 0.000000 14.65039 
1 1 1  -15  -36   23 o   45.085   19.174   74.277   34.654   0.0000   0.0000   74.277   34.654  ?   ?    45.085   19.174 0.000000 19.17400 
1 1 1  -15  -35    1 o   67.685   17.809   59.855   28.001   0.0000   0.0000   59.855   28.001  ?   ?    67.685   17.809 0.000000 17.80912 
1 1 1  -15  -35    2 o  180.733   8.0295  383.040   33.185   0.0000   0.0000  383.040   33.185  ?   ?   180.733   8.0295 0.000000 8.029472 
1 1 1  -15  -35    3 o   68.372   8.5442   55.693   13.101   0.0000   0.0000   55.693   13.101  ?   ?    68.372   8.5442 0.000000 8.544162 
1 1 1  -15  -35    4 o  226.967   8.3590  605.912   43.418   0.0000   0.0000  605.912   43.418  ?   ?   226.967   8.3590 0.000000 8.358983 
1 1 1  -15  -35    5 o   96.584   7.7242  109.980   16.960   0.0000   0.0000  109.980   16.960  ?   ?    96.584   7.7242 0.000000 7.724202 
1 1 1  -15  -35    7 o   39.457   12.205   19.171   12.161   0.0000   0.0000   19.171   12.161  ?   ?    39.457   12.205 0.000000 12.20525 
1 1 1  -15  -35    8 o   66.228   9.0961   53.089   13.446   0.0000   0.0000   53.089   13.446  ?   ?    66.228   9.0961 0.000000 9.096146 
1 1 1  -15  -35    9 o   49.558   18.761   29.551   29.245   0.0000   0.0000   29.551   29.245  ?   ?    49.558   18.761 0.000000 18.76147 
1 1 1  -15  -35   10 o   62.743   12.938   50.865   17.991   0.0000   0.0000   50.865   17.991  ?   ?    62.743   12.938 0.000000 12.93784 
1 1 1  -15  -35   11 o   21.559   10.021  -8.9532   11.952   0.0000   0.0000  -8.9532   11.952  ?   ?    21.559   10.021 0.000000 10.02145 
1 1 1  -15  -35   12 o   51.453   20.060   36.493   34.120   0.0000   0.0000   36.493   34.120  ?   ?    51.453   20.060 0.000000 20.06007 
1 1 1  -15  -35   13 o   54.362   19.503   45.487   30.889   0.0000   0.0000   45.487   30.889  ?   ?    54.362   19.503 0.000000 19.50295 
1 1 1  -15  -35   14 o   57.476   11.588   43.617   14.740   0.0000   0.0000   43.617   14.740  ?   ?    57.476   11.588 0.000000 11.58765 
1 1 1  -15  -35   15 o   66.018   10.528   56.519   15.399   0.0000   0.0000   56.519   15.399  ?   ?    66.018   10.528 0.000000 10.52815 
1 1 1  -15  -35   16 o   31.043   11.407   11.571   10.652   0.0000   0.0000   11.571   10.652  ?   ?    31.043   11.407 0.000000 11.40664 
1 1 1  -15  -35   17 o   31.548   11.794   12.219   11.478   0.0000   0.0000   12.219   11.478  ?   ?    31.548   11.794 0.000000 11.79397 
1 1 1  -15  -35   18 o   36.654   12.521   19.163   12.633   0.0000   0.0000   19.163   12.633  ?   ?    36.654   12.521 0.000000 12.52104 
1 1 1  -15  -35   19 o   35.208   12.574   17.874   12.824   0.0000   0.0000   17.874   12.824  ?   ?    35.208   12.574 0.000000 12.57384 
1 1 1  -15  -35   20 o   28.456   11.531   9.1724   11.703   0.0000   0.0000   9.1724   11.703  ?   ?    28.456   11.531 0.000000 11.53118 
1 1 1  -15  -35   21 o   36.733   12.764   21.589   13.147   0.0000   0.0000   21.589   13.147  ?   ?    36.733   12.764 0.000000 12.76391 
1 1 1  -15  -35   22 o   23.904   10.253   4.3687   10.060   0.0000   0.0000   4.3687   10.060  ?   ?    23.904   10.253 0.000000 10.25278 
1 1 1  -15  -35   23 o   54.571   20.873   97.060   36.431   0.0000   0.0000   97.060   36.431  ?   ?    54.571   20.873 0.000000 20.87298 
1 1 1  -15  -35   24 o   35.055   16.244   30.676   31.036   0.0000   0.0000   30.676   31.036  ?   ?    35.055   16.244 0.000000 16.24443 
1 1 1  -15  -34    1 f  178.717   12.857  384.218   52.323   0.0000   0.0000  384.218   52.323  ?   ?   178.717   12.857 0.000000 12.85700 
1 1 1  -15  -34    2 o  267.323   14.112  867.065   86.172   0.0000   0.0000  867.065   86.172  ?   ?   267.323   14.112 0.000000 14.11153 
1 1 1  -15  -34    3 o  155.757   7.2848  283.004   25.939   0.0000   0.0000  283.004   25.939  ?   ?   155.757   7.2848 0.000000 7.284768 
1 1 1  -15  -34    4 o   21.944   7.9519   4.6960   5.1505   0.0000   0.0000   4.6960   5.1505  ?   ?    21.944   7.9519 0.000000 7.951872 
1 1 1  -15  -34    5 o   97.131   7.8993  110.994   17.437   0.0000   0.0000  110.994   17.437  ?   ?    97.131   7.8993 0.000000 7.899311 
1 1 1  -15  -34    6 o   88.215   10.699   93.812   21.194   0.0000   0.0000   93.812   21.194  ?   ?    88.215   10.699 0.000000 10.69865 
1 1 1  -15  -34    7 o  177.105   10.042  373.494   40.604   0.0000   0.0000  373.494   40.604  ?   ?   177.105   10.042 0.000000 10.04193 
1 1 1  -15  -34    8 o   29.670   13.161  -3.9078   17.822   0.0000   0.0000  -3.9078   17.822  ?   ?    29.670   13.161 0.000000 13.16101 
1 1 1  -15  -34    9 o   80.225   11.284   78.985   20.181   0.0000   0.0000   78.985   20.181  ?   ?    80.225   11.284 0.000000 11.28448 
1 1 1  -15  -34   10 o   92.669   8.9030  102.848   18.681   0.0000   0.0000  102.848   18.681  ?   ?    92.669   8.9030 0.000000 8.902980 
1 1 1  -15  -34   11 o   59.097   11.626   44.004   15.189   0.0000   0.0000   44.004   15.189  ?   ?    59.097   11.626 0.000000 11.62604 
1 1 1  -15  -34   12 o   30.550   12.159   7.3910   12.766   0.0000   0.0000   7.3910   12.766  ?   ?    30.550   12.159 0.000000 12.15871 
1 1 1  -15  -34   13 o   74.367   21.132   85.122   37.716   0.0000   0.0000   85.122   37.716  ?   ?    74.367   21.132 0.000000 21.13196 
1 1 1  -15  -34   14 o  107.146   16.893  160.848   40.120   0.0000   0.0000  160.848   40.120  ?   ?   107.146   16.893 0.000000 16.89261 
1 1 1  -15  -34   15 o   23.263   10.522  -4.1950   12.009   0.0000   0.0000  -4.1950   12.009  ?   ?    23.263   10.522 0.000000 10.52189 
1 1 1  -15  -34   16 o   50.551   10.946   33.600   12.316   0.0000   0.0000   33.600   12.316  ?   ?    50.551   10.946 0.000000 10.94565 
1 1 1  -15  -34   17 o   34.039   12.456   14.378   12.681   0.0000   0.0000   14.378   12.681  ?   ?    34.039   12.456 0.000000 12.45578 
1 1 1  -15  -34   18 o   41.158   13.535   24.366   14.777   0.0000   0.0000   24.366   14.777  ?   ?    41.158   13.535 0.000000 13.53536 
1 1 1  -15  -34   19 o   21.755   9.8671  -3.0026   10.649   0.0000   0.0000  -3.0026   10.649  ?   ?    21.755   9.8671 0.000000 9.867145 
1 1 1  -15  -34   20 o   25.681   10.599   5.4689   10.116   0.0000   0.0000   5.4689   10.116  ?   ?    25.681   10.599 0.000000 10.59940 
1 1 1  -15  -34   21 o   84.571   9.3484   95.146   17.822   0.0000   0.0000   95.146   17.822  ?   ?    84.571   9.3484 0.000000 9.348365 
1 1 1  -15  -34   22 o   23.690   10.427   1.9799   10.979   0.0000   0.0000   1.9799   10.979  ?   ?    23.690   10.427 0.000000 10.42674 
1 1 1  -15  -34   23 o   63.720   11.222   60.118   15.794   0.0000   0.0000   60.118   15.794  ?   ?    63.720   11.222 0.000000 11.22202 
1 1 1  -15  -34   24 o   35.764   16.438   27.874   30.860   0.0000   0.0000   27.874   30.860  ?   ?    35.764   16.438 0.000000 16.43834 
1 1 1  -15  -34   25 o   39.062   17.499   45.577   32.320   0.0000   0.0000   45.577   32.320  ?   ?    39.062   17.499 0.000000 17.49854 
1 1 1  -15  -33    1 o   17.022   7.7165  -3.6716   6.5034   0.0000   0.0000  -3.6716   6.5034  ?   ?    17.022   7.7165 0.000000 7.716498 
1 1 1  -15  -33    2 o   38.731   10.875   18.193   10.050   0.0000   0.0000   18.193   10.050  ?   ?    38.731   10.875 0.000000 10.87533 
1 1 1  -15  -33    3 o   69.187   15.231   60.060   23.503   0.0000   0.0000   60.060   23.503  ?   ?    69.187   15.231 0.000000 15.23150 
1 1 1  -15  -33    4 o   74.816   7.6313   65.781   12.905   0.0000   0.0000   65.781   12.905  ?   ?    74.816   7.6313 0.000000 7.631267 
1 1 1  -15  -33    5 o   63.734   8.1077   48.120   11.578   0.0000   0.0000   48.120   11.578  ?   ?    63.734   8.1077 0.000000 8.107677 
1 1 1  -15  -33    6 o  117.457   7.5898  161.423   20.327   0.0000   0.0000  161.423   20.327  ?   ?   117.457   7.5898 0.000000 7.589843 
1 1 1  -15  -33    7 o   79.275   14.935   79.050   26.147   0.0000   0.0000   79.050   26.147  ?   ?    79.275   14.935 0.000000 14.93504 
1 1 1  -15  -33    8 o   59.695   12.607   44.389   16.710   0.0000   0.0000   44.389   16.710  ?   ?    59.695   12.607 0.000000 12.60700 
1 1 1  -15  -33    9 o   33.672   13.172   9.2161   14.753   0.0000   0.0000   9.2161   14.753  ?   ?    33.672   13.172 0.000000 13.17220 
1 1 1  -15  -33   10 o   98.293   8.2181  114.286   18.349   0.0000   0.0000  114.286   18.349  ?   ?    98.293   8.2181 0.000000 8.218135 
1 1 1  -15  -33   11 o   28.070   11.819   2.3395   12.952   0.0000   0.0000   2.3395   12.952  ?   ?    28.070   11.819 0.000000 11.81917 
1 1 1  -15  -33   12 o   64.642   10.187   51.210   14.597   0.0000   0.0000   51.210   14.597  ?   ?    64.642   10.187 0.000000 10.18719 
1 1 1  -15  -33   13 o   89.758   9.2928   97.361   18.845   0.0000   0.0000   97.361   18.845  ?   ?    89.758   9.2928 0.000000 9.292845 
1 1 1  -15  -33   14 o  116.613   8.3202  162.966   22.096   0.0000   0.0000  162.966   22.096  ?   ?   116.613   8.3202 0.000000 8.320247 
1 1 1  -15  -33   15 o   52.239   19.269   38.045   30.447   0.0000   0.0000   38.045   30.447  ?   ?    52.239   19.269 0.000000 19.26937 
1 1 1  -15  -33   16 o   55.553   19.557   47.229   30.926   0.0000   0.0000   47.229   30.926  ?   ?    55.553   19.557 0.000000 19.55672 
1 1 1  -15  -33   17 o   27.271   11.501   3.5889   12.294   0.0000   0.0000   3.5889   12.294  ?   ?    27.271   11.501 0.000000 11.50094 
1 1 1  -15  -33   18 o   20.807   9.4346  -3.7421   9.7288   0.0000   0.0000  -3.7421   9.7288  ?   ?    20.807   9.4346 0.000000 9.434640 
1 1 1  -15  -33   20 o   27.789   11.438   6.5043   11.737   0.0000   0.0000   6.5043   11.737  ?   ?    27.789   11.438 0.000000 11.43803 
1 1 1  -15  -33   21 o   24.407   10.215   3.9883   9.5823   0.0000   0.0000   3.9883   9.5823  ?   ?    24.407   10.215 0.000000 10.21452 
1 1 1  -15  -33   22 o   84.702   9.3659   95.039   17.883   0.0000   0.0000   95.039   17.883  ?   ?    84.702   9.3659 0.000000 9.365857 
1 1 1  -15  -33   23 o   30.264   11.372   12.448   10.699   0.0000   0.0000   12.448   10.699  ?   ?    30.264   11.372 0.000000 11.37175 
1 1 1  -15  -33   24 o   20.775   9.5434  -2.7397   10.381   0.0000   0.0000  -2.7397   10.381  ?   ?    20.775   9.5434 0.000000 9.543368 
1 1 1  -15  -33   25 o   46.525   19.295   65.511   33.745   0.0000   0.0000   65.511   33.745  ?   ?    46.525   19.295 0.000000 19.29497 
1 1 1  -15  -33   26 o   44.302   18.815   62.634   33.289   0.0000   0.0000   62.634   33.289  ?   ?    44.302   18.815 0.000000 18.81498 
1 1 1  -15  -32    1 o  229.242   7.9326  610.909   41.625   0.0000   0.0000  610.909   41.625  ?   ?   229.242   7.9326 0.000000 7.932581 
1 1 1  -15  -32    2 o  179.948   7.4421  376.159   30.634   0.0000   0.0000  376.159   30.634  ?   ?   179.948   7.4421 0.000000 7.442059 
1 1 1  -15  -32    3 o  128.750   7.0193  192.611   20.639   0.0000   0.0000  192.611   20.639  ?   ?   128.750   7.0193 0.000000 7.019344 
1 1 1  -15  -32    4 o   90.541   13.461   99.664   27.091   0.0000   0.0000   99.664   27.091  ?   ?    90.541   13.461 0.000000 13.46119 
1 1 1  -15  -32    5 o   46.684   16.474   24.187   21.953   0.0000   0.0000   24.187   21.953  ?   ?    46.684   16.474 0.000000 16.47351 
1 1 1  -15  -32    6 o  103.949   12.878  130.690   30.033   0.0000   0.0000  130.690   30.033  ?   ?   103.949   12.878 0.000000 12.87835 
1 1 1  -15  -32    7 o  105.755   9.6983  132.402   23.251   0.0000   0.0000  132.402   23.251  ?   ?   105.755   9.6983 0.000000 9.698314 
1 1 1  -15  -32    8 o   29.721   11.344   7.5807   10.746   0.0000   0.0000   7.5807   10.746  ?   ?    29.721   11.344 0.000000 11.34396 
1 1 1  -15  -32    9 o   85.360   10.365   87.361   19.867   0.0000   0.0000   87.361   19.867  ?   ?    85.360   10.365 0.000000 10.36461 
1 1 1  -15  -32   10 o   38.193   12.249   17.304   12.144   0.0000   0.0000   17.304   12.144  ?   ?    38.193   12.249 0.000000 12.24861 
1 1 1  -15  -32   11 o   55.140   11.406   37.605   13.943   0.0000   0.0000   37.605   13.943  ?   ?    55.140   11.406 0.000000 11.40649 
1 1 1  -15  -32   12 o   69.024   10.735   58.158   16.434   0.0000   0.0000   58.158   16.434  ?   ?    69.024   10.735 0.000000 10.73454 
1 1 1  -15  -32   13 o  146.813   7.8246  254.160   26.239   0.0000   0.0000  254.160   26.239  ?   ?   146.813   7.8246 0.000000 7.824598 
1 1 1  -15  -32   14 o  105.390   8.5806  132.553   20.551   0.0000   0.0000  132.553   20.551  ?   ?   105.390   8.5806 0.000000 8.580578 
1 1 1  -15  -32   15 o   30.726   12.358   6.8998   13.330   0.0000   0.0000   6.8998   13.330  ?   ?    30.726   12.358 0.000000 12.35787 
1 1 1  -15  -32   16 o   36.565   16.280  -0.7272   27.527   0.0000   0.0000  -0.7272   27.527  ?   ?    36.565   16.280 0.000000 16.27987 
1 1 1  -15  -32   17 o   48.823   12.592   31.584   14.186   0.0000   0.0000   31.584   14.186  ?   ?    48.823   12.592 0.000000 12.59240 
1 1 1  -15  -32   18 o   22.007   9.8102  -2.3229   10.027   0.0000   0.0000  -2.3229   10.027  ?   ?    22.007   9.8102 0.000000 9.810171 
1 1 1  -15  -32   19 o   31.186   12.041   10.241   12.202   0.0000   0.0000   10.241   12.202  ?   ?    31.186   12.041 0.000000 12.04056 
1 1 1  -15  -32   21 o   26.094   11.152   3.3028   11.825   0.0000   0.0000   3.3028   11.825  ?   ?    26.094   11.152 0.000000 11.15190 
1 1 1  -15  -32   22 o   99.613   8.8094  127.080   19.910   0.0000   0.0000  127.080   19.910  ?   ?    99.613   8.8094 0.000000 8.809438 
1 1 1  -15  -32   23 o   70.507   10.354   67.666   16.238   0.0000   0.0000   67.666   16.238  ?   ?    70.507   10.354 0.000000 10.35415 
1 1 1  -15  -32   24 o   19.848   9.2711  -5.8592   10.430   0.0000   0.0000  -5.8592   10.430  ?   ?    19.848   9.2711 0.000000 9.271091 
1 1 1  -15  -32   25 o   54.146   10.918   42.775   13.084   0.0000   0.0000   42.775   13.084  ?   ?    54.146   10.918 0.000000 10.91825 
1 1 1  -15  -32   26 f   23.452   11.713 -35.8061   25.864   0.0000   0.0000 -35.8061   25.864  ?   ?    23.452   11.713 0.000000 11.71315 
1 1 1  -15  -32   27 o   44.595   19.032   63.983   34.356   0.0000   0.0000   63.983   34.356  ?   ?    44.595   19.032 0.000000 19.03240 
1 1 1  -15  -31    1 o  166.440   7.3597  321.284   28.012   0.0000   0.0000  321.284   28.012  ?   ?   166.440   7.3597 0.000000 7.359673 
1 1 1  -15  -31    2 o  186.270   7.4601  402.509   31.791   0.0000   0.0000  402.509   31.791  ?   ?   186.270   7.4601 0.000000 7.460097 
1 1 1  -15  -31    3 o  102.433   6.9330  121.941   16.184   0.0000   0.0000  121.941   16.184  ?   ?   102.433   6.9330 0.000000 6.932971 
1 1 1  -15  -31    4 o  165.531   7.2812  318.058   27.562   0.0000   0.0000  318.058   27.562  ?   ?   165.531   7.2812 0.000000 7.281197 
1 1 1  -15  -31    5 o  204.636   12.314  496.981   57.499   0.0000   0.0000  496.981   57.499  ?   ?   204.636   12.314 0.000000 12.31388 
1 1 1  -15  -31    7 o   64.254   7.8567   48.675   11.332   0.0000   0.0000   48.675   11.332  ?   ?    64.254   7.8567 0.000000 7.856671 
1 1 1  -15  -31    8 o  189.662   7.7578  419.058   33.659   0.0000   0.0000  419.058   33.659  ?   ?   189.662   7.7578 0.000000 7.757751 
1 1 1  -15  -31    9 o  139.522   7.4601  226.977   23.774   0.0000   0.0000  226.977   23.774  ?   ?   139.522   7.4601 0.000000 7.460061 
1 1 1  -15  -31   10 o   26.422   11.372  -0.3467   12.458   0.0000   0.0000  -0.3467   12.458  ?   ?    26.422   11.372 0.000000 11.37187 
1 1 1  -15  -31   11 o  172.019   9.8476  350.157   38.671   0.0000   0.0000  350.157   38.671  ?   ?   172.019   9.8476 0.000000 9.847623 
1 1 1  -15  -31   12 o   79.508   8.9657   75.191   16.057   0.0000   0.0000   75.191   16.057  ?   ?    79.508   8.9657 0.000000 8.965739 
1 1 1  -15  -31   13 o   41.322   13.221   20.606   14.155   0.0000   0.0000   20.606   14.155  ?   ?    41.322   13.221 0.000000 13.22120 
1 1 1  -15  -31   14 o  127.976   8.1702  193.422   23.844   0.0000   0.0000  193.422   23.844  ?   ?   127.976   8.1702 0.000000 8.170169 
1 1 1  -15  -31   15 o  100.670   8.6327  120.803   19.730   0.0000   0.0000  120.803   19.730  ?   ?   100.670   8.6327 0.000000 8.632676 
1 1 1  -15  -31   16 o   69.063   10.527   58.838   16.140   0.0000   0.0000   58.838   16.140  ?   ?    69.063   10.527 0.000000 10.52682 
1 1 1  -15  -31   17 o  106.825   16.671  154.225   39.493   0.0000   0.0000  154.225   39.493  ?   ?   106.825   16.671 0.000000 16.67115 
1 1 1  -15  -31   18 o   65.050   10.863   53.543   15.629   0.0000   0.0000   53.543   15.629  ?   ?    65.050   10.863 0.000000 10.86348 
1 1 1  -15  -31   19 f   48.210   11.948   30.776   13.137   0.0000   0.0000   30.776   13.137  ?   ?    48.210   11.948 0.000000 11.94800 
1 1 1  -15  -31   20 f   26.311   11.260   2.2584   12.086   0.0000   0.0000   2.2584   12.086  ?   ?    26.311   11.260 0.000000 11.26033 
1 1 1  -15  -31   21 o   90.687   10.655  106.718   21.728   0.0000   0.0000  106.718   21.728  ?   ?    90.687   10.655 0.000000 10.65454 
1 1 1  -15  -31   22 o   59.785   11.674   48.814   15.425   0.0000   0.0000   48.814   15.425  ?   ?    59.785   11.674 0.000000 11.67365 
1 1 1  -15  -31   23 o  105.807   8.6176  142.356   20.722   0.0000   0.0000  142.356   20.722  ?   ?   105.807   8.6176 0.000000 8.617568 
1 1 1  -15  -31   24 o   70.526   10.220   67.285   16.043   0.0000   0.0000   67.285   16.043  ?   ?    70.526   10.220 0.000000 10.22015 
1 1 1  -15  -31   25 o   29.388   11.391   10.980   10.953   0.0000   0.0000   10.980   10.953  ?   ?    29.388   11.391 0.000000 11.39104 
1 1 1  -15  -31   26 o   23.910   10.730   0.8746   12.211   0.0000   0.0000   0.8746   12.211  ?   ?    23.910   10.730 0.000000 10.72981 
1 1 1  -15  -31   27 o   55.627   20.899   91.574   36.132   0.0000   0.0000   91.574   36.132  ?   ?    55.627   20.899 0.000000 20.89874 
1 1 1  -15  -31   28 o   30.589   14.653   5.0375   29.357   0.0000   0.0000   5.0375   29.357  ?   ?    30.589   14.653 0.000000 14.65315 
1 1 1  -15  -30    1 o  278.513   8.9317  901.375   56.953   0.0000   0.0000  901.375   56.953  ?   ?   278.513   8.9317 0.000000 8.931695 
1 1 1  -15  -30    2 o  100.828   7.1866  118.107   16.502   0.0000   0.0000  118.107   16.502  ?   ?   100.828   7.1866 0.000000 7.186571 
1 1 1  -15  -30    3 o  161.481   7.1872  302.138   26.539   0.0000   0.0000  302.138   26.539  ?   ?   161.481   7.1872 0.000000 7.187178 
1 1 1  -15  -30    4 o   89.427   13.063   96.262   25.990   0.0000   0.0000   96.262   25.990  ?   ?    89.427   13.063 0.000000 13.06326 
1 1 1  -15  -30    5 o   70.765   9.1980   59.238   14.569   0.0000   0.0000   59.238   14.569  ?   ?    70.765   9.1980 0.000000 9.198049 
1 1 1  -15  -30    6 o   71.457   14.734   63.045   23.335   0.0000   0.0000   63.045   23.335  ?   ?    71.457   14.734 0.000000 14.73436 
1 1 1  -15  -30    7 o  103.027   12.712  127.401   29.388   0.0000   0.0000  127.401   29.388  ?   ?   103.027   12.712 0.000000 12.71206 
1 1 1  -15  -30    8 o  116.414   7.0332  157.546   18.682   0.0000   0.0000  157.546   18.682  ?   ?   116.414   7.0332 0.000000 7.033201 
1 1 1  -15  -30    9 o  222.126   7.9740  574.422   40.539   0.0000   0.0000  574.422   40.539  ?   ?   222.126   7.9740 0.000000 7.974048 
1 1 1  -15  -30   10 o  195.771   7.9318  446.713   35.524   0.0000   0.0000  446.713   35.524  ?   ?   195.771   7.9318 0.000000 7.931793 
1 1 1  -15  -30   11 o  141.716   9.2465  236.263   29.876   0.0000   0.0000  236.263   29.876  ?   ?   141.716   9.2465 0.000000 9.246488 
1 1 1  -15  -30   12 o  207.419   10.400  509.385   49.293   0.0000   0.0000  509.385   49.293  ?   ?   207.419   10.400 0.000000 10.39983 
1 1 1  -15  -30   13 o   39.734   12.002   19.132   11.850   0.0000   0.0000   19.132   11.850  ?   ?    39.734   12.002 0.000000 12.00155 
1 1 1  -15  -30   14 o   52.234   10.891   33.593   12.618   0.0000   0.0000   33.593   12.618  ?   ?    52.234   10.891 0.000000 10.89102 
1 1 1  -15  -30   15 o   75.452   10.017   68.733   16.898   0.0000   0.0000   68.733   16.898  ?   ?    75.452   10.017 0.000000 10.01652 
1 1 1  -15  -30   16 o   80.889   9.6398   78.887   17.524   0.0000   0.0000   78.887   17.524  ?   ?    80.889   9.6398 0.000000 9.639767 
1 1 1  -15  -30   17 o   84.607   8.7137   85.872   16.659   0.0000   0.0000   85.872   16.659  ?   ?    84.607   8.7137 0.000000 8.713714 
1 1 1  -15  -30   18 o   40.576   17.269   9.3948   28.145   0.0000   0.0000   9.3948   28.145  ?   ?    40.576   17.269 0.000000 17.26884 
1 1 1  -15  -30   19 o   45.828   12.768   27.602   13.911   0.0000   0.0000   27.602   13.911  ?   ?    45.828   12.768 0.000000 12.76821 
1 1 1  -15  -30   20 o  120.698   16.266  203.274   43.861   0.0000   0.0000  203.274   43.861  ?   ?   120.698   16.266 0.000000 16.26551 
1 1 1  -15  -30   21 o   53.806   11.210   37.981   13.378   0.0000   0.0000   37.981   13.378  ?   ?    53.806   11.210 0.000000 11.21020 
1 1 1  -15  -30   22 o   37.519   13.360   18.594   14.467   0.0000   0.0000   18.594   14.467  ?   ?    37.519   13.360 0.000000 13.35973 
1 1 1  -15  -30   23 o   54.669   13.135   42.670   16.256   0.0000   0.0000   42.670   16.256  ?   ?    54.669   13.135 0.000000 13.13507 
1 1 1  -15  -30   24 o   32.622   12.274   13.543   12.473   0.0000   0.0000   13.543   12.473  ?   ?    32.622   12.274 0.000000 12.27401 
1 1 1  -15  -30   25 o   27.627   11.154   7.8360   10.904   0.0000   0.0000   7.8360   10.904  ?   ?    27.627   11.154 0.000000 11.15390 
1 1 1  -15  -30   26 o   28.297   11.432   9.0646   11.463   0.0000   0.0000   9.0646   11.463  ?   ?    28.297   11.432 0.000000 11.43182 
1 1 1  -15  -30   27 f   28.583   11.674   9.8452   12.107   0.0000   0.0000   9.8452   12.107  ?   ?    28.583   11.674 0.000000 11.67388 
1 1 1  -15  -30   29 o   38.747   17.423   40.699   32.378   0.0000   0.0000   40.699   32.378  ?   ?    38.747   17.423 0.000000 17.42309 
1 1 1  -15  -29    1 o   65.308   8.1348   50.071   11.916   0.0000   0.0000   50.071   11.916  ?   ?    65.308   8.1348 0.000000 8.134847 
1 1 1  -15  -29    2 o  117.953   7.0719  161.176   19.035   0.0000   0.0000  161.176   19.035  ?   ?   117.953   7.0719 0.000000 7.071922 
1 1 1  -15  -29    3 o  141.256   11.686  234.876   37.505   0.0000   0.0000  234.876   37.505  ?   ?   141.256   11.686 0.000000 11.68642 
1 1 1  -15  -29    4 o  120.391   9.0412  169.189   24.771   0.0000   0.0000  169.189   24.771  ?   ?   120.391   9.0412 0.000000 9.041206 
1 1 1  -15  -29    5 o  277.164   8.8656  892.864   56.258   0.0000   0.0000  892.864   56.258  ?   ?   277.164   8.8656 0.000000 8.865585 
1 1 1  -15  -29    6 o   47.253   9.9596   26.981   10.448   0.0000   0.0000   26.981   10.448  ?   ?    47.253   9.9596 0.000000 9.959575 
1 1 1  -15  -29    7 o  150.855   11.811  269.019   40.519   0.0000   0.0000  269.019   40.519  ?   ?   150.855   11.811 0.000000 11.81060 
1 1 1  -15  -29    8 o  146.127   11.876  252.958   39.440   0.0000   0.0000  252.958   39.440  ?   ?   146.127   11.876 0.000000 11.87597 
1 1 1  -15  -29    9 o  115.084   6.9727  153.858   18.309   0.0000   0.0000  153.858   18.309  ?   ?   115.084   6.9727 0.000000 6.972710 
1 1 1  -15  -29   10 o   19.486   8.4920  -1.2410   7.1238   0.0000   0.0000  -1.2410   7.1238  ?   ?    19.486   8.4920 0.000000 8.492015 
1 1 1  -15  -29   11 o  108.411   7.7981  137.266   19.251   0.0000   0.0000  137.266   19.251  ?   ?   108.411   7.7981 0.000000 7.798088 
1 1 1  -15  -29   12 o  190.858   9.9132  428.677   43.225   0.0000   0.0000  428.677   43.225  ?   ?   190.858   9.9132 0.000000 9.913239 
1 1 1  -15  -29   13 o  147.784   9.3691  257.156   31.578   0.0000   0.0000  257.156   31.578  ?   ?   147.784   9.3691 0.000000 9.369079 
1 1 1  -15  -29   14 o  121.248   7.5113  171.902   20.776   0.0000   0.0000  171.902   20.776  ?   ?   121.248   7.5113 0.000000 7.511332 
1 1 1  -15  -29   15 o  132.156   7.4883  204.331   22.594   0.0000   0.0000  204.331   22.594  ?   ?   132.156   7.4883 0.000000 7.488275 
1 1 1  -15  -29   16 o  106.495   8.5142  134.128   20.613   0.0000   0.0000  134.128   20.613  ?   ?   106.495   8.5142 0.000000 8.514237 
1 1 1  -15  -29   17 f   21.931   9.8286  -3.9024   10.208   0.0000   0.0000  -3.9024   10.208  ?   ?    21.931   9.8286 0.000000 9.828566 
1 1 1  -15  -29   18 o   88.125   8.6046   92.884   17.162   0.0000   0.0000   92.884   17.162  ?   ?    88.125   8.6046 0.000000 8.604582 
1 1 1  -15  -29   19 o  122.133   15.645  195.896   42.798   0.0000   0.0000  195.896   42.798  ?   ?   122.133   15.645 0.000000 15.64465 
1 1 1  -15  -29   20 f   35.666   12.607   14.985   12.862   0.0000   0.0000   14.985   12.862  ?   ?    35.666   12.607 0.000000 12.60696 
1 1 1  -15  -29   21 o   70.770   10.123   62.891   15.955   0.0000   0.0000   62.891   15.955  ?   ?    70.770   10.123 0.000000 10.12263 
1 1 1  -15  -29   22 o   27.828   11.369   5.6181   11.487   0.0000   0.0000   5.6181   11.487  ?   ?    27.828   11.369 0.000000 11.36912 
1 1 1  -15  -29   23 o   90.682   10.464  105.970   21.355   0.0000   0.0000  105.970   21.355  ?   ?    90.682   10.464 0.000000 10.46411 
1 1 1  -15  -29   24 o   30.898   11.723   11.088   11.434   0.0000   0.0000   11.088   11.434  ?   ?    30.898   11.723 0.000000 11.72331 
1 1 1  -15  -29   25 o   77.738   8.9742   77.618   15.700   0.0000   0.0000   77.618   15.700  ?   ?    77.738   8.9742 0.000000 8.974183 
1 1 1  -15  -29   26 o   40.496   11.754   23.830   11.551   0.0000   0.0000   23.830   11.551  ?   ?    40.496   11.754 0.000000 11.75374 
1 1 1  -15  -29   27 o   24.771   10.525   4.3154   10.425   0.0000   0.0000   4.3154   10.425  ?   ?    24.771   10.525 0.000000 10.52485 
1 1 1  -15  -29   28 o   21.915   9.9933  -1.8482   11.109   0.0000   0.0000  -1.8482   11.109  ?   ?    21.915   9.9933 0.000000 9.993282 
1 1 1  -15  -29   29 o   35.017   16.160   19.875   30.257   0.0000   0.0000   19.875   30.257  ?   ?    35.017   16.160 0.000000 16.16049 
1 1 1  -15  -29   30 o   35.769   16.522   28.839   31.722   0.0000   0.0000   28.839   31.722  ?   ?    35.769   16.522 0.000000 16.52180 
1 1 1  -15  -28    1 o  216.312   10.273  544.094   50.794   0.0000   0.0000  544.094   50.794  ?   ?   216.312   10.273 0.000000 10.27250 
1 1 1  -15  -28    2 o  131.998   11.873  204.702   35.545   0.0000   0.0000  204.702   35.545  ?   ?   131.998   11.873 0.000000 11.87343 
1 1 1  -15  -28    3 o  114.473   8.9706  152.660   23.353   0.0000   0.0000  152.660   23.353  ?   ?   114.473   8.9706 0.000000 8.970628 
1 1 1  -15  -28    4 o  106.103   7.1178  130.499   17.213   0.0000   0.0000  130.499   17.213  ?   ?   106.103   7.1178 0.000000 7.117763 
1 1 1  -15  -28    5 o  133.308   7.0575  205.712   21.491   0.0000   0.0000  205.712   21.491  ?   ?   133.308   7.0575 0.000000 7.057496 
1 1 1  -15  -28    6 o  218.658   7.9013  553.972   39.541   0.0000   0.0000  553.972   39.541  ?   ?   218.658   7.9013 0.000000 7.901336 
1 1 1  -15  -28    7 o  171.546   7.3459  340.871   28.822   0.0000   0.0000  340.871   28.822  ?   ?   171.546   7.3459 0.000000 7.345887 
1 1 1  -15  -28    8 o  111.700   12.319  148.371   31.021   0.0000   0.0000  148.371   31.021  ?   ?   111.700   12.319 0.000000 12.31897 
1 1 1  -15  -28    9 o  183.554   11.960  397.795   50.054   0.0000   0.0000  397.795   50.054  ?   ?   183.554   11.960 0.000000 11.96036 
1 1 1  -15  -28   10 o  108.561   7.0814  136.962   17.527   0.0000   0.0000  136.962   17.527  ?   ?   108.561   7.0814 0.000000 7.081445 
1 1 1  -15  -28   11 o   84.557   7.4049   83.481   14.209   0.0000   0.0000   83.481   14.209  ?   ?    84.557   7.4049 0.000000 7.404867 
1 1 1  -15  -28   12 o  201.357   7.9057  471.720   36.422   0.0000   0.0000  471.720   36.422  ?   ?   201.357   7.9057 0.000000 7.905674 
1 1 1  -15  -28   13 o  145.934   9.5820  250.348   31.879   0.0000   0.0000  250.348   31.879  ?   ?   145.934   9.5820 0.000000 9.582005 
1 1 1  -15  -28   14 o  247.841   11.191  727.899   63.421   0.0000   0.0000  727.899   63.421  ?   ?   247.841   11.191 0.000000 11.19133 
1 1 1  -15  -28   15 o   47.748   11.557   28.144   12.513   0.0000   0.0000   28.144   12.513  ?   ?    47.748   11.557 0.000000 11.55686 
1 1 1  -15  -28   16 o  236.446   8.3558  655.109   45.221   0.0000   0.0000  655.109   45.221  ?   ?   236.446   8.3558 0.000000 8.355842 
1 1 1  -15  -28   17 o   98.243   8.6911  114.309   19.372   0.0000   0.0000  114.309   19.372  ?   ?    98.243   8.6911 0.000000 8.691113 
1 1 1  -15  -28   18 o  107.918   8.1113  137.650   19.920   0.0000   0.0000  137.650   19.920  ?   ?   107.918   8.1113 0.000000 8.111292 
1 1 1  -15  -28   19 o   93.423   8.4904  104.109   17.985   0.0000   0.0000  104.109   17.985  ?   ?    93.423   8.4904 0.000000 8.490450 
1 1 1  -15  -28   20 o   35.378   15.991  -6.5237   27.689   0.0000   0.0000  -6.5237   27.689  ?   ?    35.378   15.991 0.000000 15.99147 
1 1 1  -15  -28   21 o   78.037   19.411   89.584   34.582   0.0000   0.0000   89.584   34.582  ?   ?    78.037   19.411 0.000000 19.41087 
1 1 1  -15  -28   22 o   32.842   11.668   12.630   11.029   0.0000   0.0000   12.630   11.029  ?   ?    32.842   11.668 0.000000 11.66795 
1 1 1  -15  -28   23 o   26.932   10.870   5.6008   10.352   0.0000   0.0000   5.6008   10.352  ?   ?    26.932   10.870 0.000000 10.86956 
1 1 1  -15  -28   24 o   30.568   11.716   10.124   11.493   0.0000   0.0000   10.124   11.493  ?   ?    30.568   11.716 0.000000 11.71574 
1 1 1  -15  -28   25 o   37.834   12.350   19.743   12.313   0.0000   0.0000   19.743   12.313  ?   ?    37.834   12.350 0.000000 12.35034 
1 1 1  -15  -28   27 o   43.236   11.354   26.776   11.395   0.0000   0.0000   26.776   11.395  ?   ?    43.236   11.354 0.000000 11.35379 
1 1 1  -15  -28   28 o   34.553   11.591   17.512   10.823   0.0000   0.0000   17.512   10.823  ?   ?    34.553   11.591 0.000000 11.59051 
1 1 1  -15  -28   29 o   29.575   11.240   11.898   10.521   0.0000   0.0000   11.898   10.521  ?   ?    29.575   11.240 0.000000 11.23987 
1 1 1  -15  -28   30 o   38.957   17.428   35.249   31.944   0.0000   0.0000   35.249   31.944  ?   ?    38.957   17.428 0.000000 17.42793 
1 1 1  -15  -28   31 o   30.326   14.545   5.2240   29.124   0.0000   0.0000   5.2240   29.124  ?   ?    30.326   14.545 0.000000 14.54511 
1 1 1  -15  -27    2 o  284.455   11.806  942.369   76.817   0.0000   0.0000  942.369   76.817  ?   ?   284.455   11.806 0.000000 11.80573 
1 1 1  -15  -27    3 o  212.935   7.7961  523.834   37.992   0.0000   0.0000  523.834   37.992  ?   ?   212.935   7.7961 0.000000 7.796127 
1 1 1  -15  -27    4 o  238.803   7.9621  659.175   43.527   0.0000   0.0000  659.175   43.527  ?   ?   238.803   7.9621 0.000000 7.962121 
1 1 1  -15  -27    5 o  152.599   7.2217  269.233   25.192   0.0000   0.0000  269.233   25.192  ?   ?   152.599   7.2217 0.000000 7.221738 
1 1 1  -15  -27    6 o  164.906   7.2537  314.469   27.355   0.0000   0.0000  314.469   27.355  ?   ?   164.906   7.2537 0.000000 7.253740 
1 1 1  -15  -27    7 o   73.546   14.036   65.683   22.802   0.0000   0.0000   65.683   22.802  ?   ?    73.546   14.036 0.000000 14.03595 
1 1 1  -15  -27    8 o  239.501   8.2680  665.097   45.327   0.0000   0.0000  665.097   45.327  ?   ?   239.501   8.2680 0.000000 8.268015 
1 1 1  -15  -27    9 o  128.829   11.813  196.048   34.501   0.0000   0.0000  196.048   34.501  ?   ?   128.829   11.813 0.000000 11.81348 
1 1 1  -15  -27   10 o  108.938   11.708  140.726   28.780   0.0000   0.0000  140.726   28.780  ?   ?   108.938   11.708 0.000000 11.70786 
1 1 1  -15  -27   11 o  168.498   7.2421  329.168   27.909   0.0000   0.0000  329.168   27.909  ?   ?   168.498   7.2421 0.000000 7.242098 
1 1 1  -15  -27   12 o   53.978   8.7850   34.731   10.497   0.0000   0.0000   34.731   10.497  ?   ?    53.978   8.7850 0.000000 8.785012 
1 1 1  -15  -27   13 o  227.555   8.1277  602.392   42.331   0.0000   0.0000  602.392   42.331  ?   ?   227.555   8.1277 0.000000 8.127731 
1 1 1  -15  -27   14 o  150.329   9.3373  265.064   32.019   0.0000   0.0000  265.064   32.019  ?   ?   150.329   9.3373 0.000000 9.337302 
1 1 1  -15  -27   15 o   36.480   12.279   14.988   12.147   0.0000   0.0000   14.988   12.147  ?   ?    36.480   12.279 0.000000 12.27937 
1 1 1  -15  -27   16 o  167.032   7.4303  325.203   28.380   0.0000   0.0000  325.203   28.380  ?   ?   167.032   7.4303 0.000000 7.430308 
1 1 1  -15  -27   17 o   34.733   11.940   13.371   11.493   0.0000   0.0000   13.371   11.493  ?   ?    34.733   11.940 0.000000 11.94030 
1 1 1  -15  -27   18 o   43.444   12.779   23.312   13.575   0.0000   0.0000   23.312   13.575  ?   ?    43.444   12.779 0.000000 12.77949 
1 1 1  -15  -27   19 o  223.558   8.4129  589.274   43.039   0.0000   0.0000  589.274   43.039  ?   ?   223.558   8.4129 0.000000 8.412922 
1 1 1  -15  -27   20 o  127.171   8.1385  191.665   23.602   0.0000   0.0000  191.665   23.602  ?   ?   127.171   8.1385 0.000000 8.138507 
1 1 1  -15  -27   21 o   32.606   15.097 -14.5632   26.725   0.0000   0.0000 -14.5632   26.725  ?   ?    32.606   15.097 0.000000 15.09712 
1 1 1  -15  -27   22 o  149.562   14.861  295.123   50.281   0.0000   0.0000  295.123   50.281  ?   ?   149.562   14.861 0.000000 14.86148 
1 1 1  -15  -27   23 o   65.413   10.474   54.157   15.176   0.0000   0.0000   54.157   15.176  ?   ?    65.413   10.474 0.000000 10.47368 
1 1 1  -15  -27   24 o   37.300   11.918   18.177   11.504   0.0000   0.0000   18.177   11.504  ?   ?    37.300   11.918 0.000000 11.91753 
1 1 1  -15  -27   26 o   43.372   11.863   26.151   12.133   0.0000   0.0000   26.151   12.133  ?   ?    43.372   11.863 0.000000 11.86303 
1 1 1  -15  -27   27 o   38.107   12.407   20.795   12.431   0.0000   0.0000   20.795   12.431  ?   ?    38.107   12.407 0.000000 12.40724 
1 1 1  -15  -27   28 o   22.336   10.024  -1.1427   10.661   0.0000   0.0000  -1.1427   10.661  ?   ?    22.336   10.024 0.000000 10.02439 
1 1 1  -15  -27   29 o   28.599   11.510   9.5367   11.573   0.0000   0.0000   9.5367   11.573  ?   ?    28.599   11.510 0.000000 11.51024 
1 1 1  -15  -27   30 o   62.438   21.345  100.532   36.715   0.0000   0.0000  100.532   36.715  ?   ?    62.438   21.345 0.000000 21.34495 
1 1 1  -15  -27   31 f   40.164   17.647   39.897   31.323   0.0000   0.0000   39.897   31.323  ?   ?    40.164   17.647 0.000000 17.64697 
1 1 1  -15  -27   32 o   31.782   15.041   13.813   29.077   0.0000   0.0000   13.813   29.077  ?   ?    31.782   15.041 0.000000 15.04100 
1 1 1  -15  -26    1 o  206.754   10.091  495.413   47.686   0.0000   0.0000  495.413   47.686  ?   ?   206.754   10.091 0.000000 10.09142 
1 1 1  -15  -26    2 o  197.944   7.5981  452.092   34.415   0.0000   0.0000  452.092   34.415  ?   ?   197.944   7.5981 0.000000 7.598132 
1 1 1  -15  -26    3 f   93.085   8.8065  100.916   18.569   0.0000   0.0000  100.916   18.569  ?   ?    93.085   8.8065 0.000000 8.806549 
1 1 1  -15  -26    4 o   95.450   9.1203  106.224   19.714   0.0000   0.0000  106.224   19.714  ?   ?    95.450   9.1203 0.000000 9.120260 
1 1 1  -15  -26    5 o  306.621   9.0496  1087.83   63.541   0.0000   0.0000  1087.83   63.541  ?   ?   306.621   9.0496 0.000000 9.049590 
1 1 1  -15  -26    6 o   90.685   7.2991   95.434   15.046   0.0000   0.0000   95.434   15.046  ?   ?    90.685   7.2991 0.000000 7.299051 
1 1 1  -15  -26    7 o  227.517   7.9606  598.668   41.456   0.0000   0.0000  598.668   41.456  ?   ?   227.517   7.9606 0.000000 7.960591 
1 1 1  -15  -26    8 o  201.101   7.5128  467.648   34.574   0.0000   0.0000  467.648   34.574  ?   ?   201.101   7.5128 0.000000 7.512844 
1 1 1  -15  -26    9 o   71.502   8.0367   59.862   12.945   0.0000   0.0000   59.862   12.945  ?   ?    71.502   8.0367 0.000000 8.036666 
1 1 1  -15  -26   10 o   80.175   13.539   77.650   23.999   0.0000   0.0000   77.650   23.999  ?   ?    80.175   13.539 0.000000 13.53916 
1 1 1  -15  -26   11 o   43.533   15.149   20.550   18.524   0.0000   0.0000   20.550   18.524  ?   ?    43.533   15.149 0.000000 15.14925 
1 1 1  -15  -26   12 o  113.379   6.9454  149.144   17.966   0.0000   0.0000  149.144   17.966  ?   ?   113.379   6.9454 0.000000 6.945443 
1 1 1  -15  -26   13 o  119.030   7.0589  164.483   19.175   0.0000   0.0000  164.483   19.175  ?   ?   119.030   7.0589 0.000000 7.058867 
1 1 1  -15  -26   14 o   97.844   7.8137  111.753   17.381   0.0000   0.0000  111.753   17.381  ?   ?    97.844   7.8137 0.000000 7.813729 
1 1 1  -15  -26   16 o   50.483   11.851   31.341   13.479   0.0000   0.0000   31.341   13.479  ?   ?    50.483   11.851 0.000000 11.85114 
1 1 1  -15  -26   17 o   57.071   10.439   39.510   13.154   0.0000   0.0000   39.510   13.154  ?   ?    57.071   10.439 0.000000 10.43882 
1 1 1  -15  -26   18 o  100.251   7.9141  117.960   18.041   0.0000   0.0000  117.960   18.041  ?   ?   100.251   7.9141 0.000000 7.914142 
1 1 1  -15  -26   19 o   97.980   17.060  123.151   36.927   0.0000   0.0000  123.151   36.927  ?   ?    97.980   17.060 0.000000 17.05984 
1 1 1  -15  -26   20 o  121.076   7.9032  172.743   21.816   0.0000   0.0000  172.743   21.816  ?   ?   121.076   7.9032 0.000000 7.903208 
1 1 1  -15  -26   21 o   35.089   12.221   13.981   12.057   0.0000   0.0000   13.981   12.057  ?   ?    35.089   12.221 0.000000 12.22130 
1 1 1  -15  -26   22 o   52.034   19.106   35.203   29.877   0.0000   0.0000   35.203   29.877  ?   ?    52.034   19.106 0.000000 19.10610 
1 1 1  -15  -26   23 o  101.397   17.323  143.102   38.822   0.0000   0.0000  143.102   38.822  ?   ?   101.397   17.323 0.000000 17.32314 
1 1 1  -15  -26   24 o   40.358   17.086   13.299   27.306   0.0000   0.0000   13.299   27.306  ?   ?    40.358   17.086 0.000000 17.08584 
1 1 1  -15  -26   25 o   34.821   12.077   15.216   11.767   0.0000   0.0000   15.216   11.767  ?   ?    34.821   12.077 0.000000 12.07668 
1 1 1  -15  -26   26 f   29.191   12.071   6.5083   13.155   0.0000   0.0000   6.5083   13.155  ?   ?    29.191   12.071 0.000000 12.07127 
1 1 1  -15  -26   27 o   24.969   10.698   2.4897   10.932   0.0000   0.0000   2.4897   10.932  ?   ?    24.969   10.698 0.000000 10.69807 
1 1 1  -15  -26   28 o   64.464   10.604   56.140   15.126   0.0000   0.0000   56.140   15.126  ?   ?    64.464   10.604 0.000000 10.60366 
1 1 1  -15  -26   29 o   40.940   12.433   25.163   12.694   0.0000   0.0000   25.163   12.694  ?   ?    40.940   12.433 0.000000 12.43345 
1 1 1  -15  -26   30 o   66.552   8.8457   58.750   13.162   0.0000   0.0000   58.750   13.162  ?   ?    66.552   8.8457 0.000000 8.845713 
1 1 1  -15  -26   31 o   22.803   9.6918   3.4237   8.8444   0.0000   0.0000   3.4237   8.8444  ?   ?    22.803   9.6918 0.000000 9.691825 
1 1 1  -15  -26   32 o   33.055   15.383   14.580   28.293   0.0000   0.0000   14.580   28.293  ?   ?    33.055   15.383 0.000000 15.38316 
1 1 1  -15  -26   33 o   26.475   12.982 -11.9118   26.819   0.0000   0.0000 -11.9118   26.819  ?   ?    26.475   12.982 0.000000 12.98170 
1 1 1  -15  -25    1 o  313.054   9.2190  1131.33   66.089   0.0000   0.0000  1131.33   66.089  ?   ?   313.054   9.2190 0.000000 9.218965 
1 1 1  -15  -25    2 o  217.352   7.8332  544.778   38.966   0.0000   0.0000  544.778   38.966  ?   ?   217.352   7.8332 0.000000 7.833154 
1 1 1  -15  -25    3 o  138.352   7.0478  220.860   22.279   0.0000   0.0000  220.860   22.279  ?   ?   138.352   7.0478 0.000000 7.047807 
1 1 1  -15  -25    4 o   72.239   9.8054   61.386   15.819   0.0000   0.0000   61.386   15.819  ?   ?    72.239   9.8054 0.000000 9.805427 
1 1 1  -15  -25    5 o   98.413   9.0981  112.787   20.294   0.0000   0.0000  112.787   20.294  ?   ?    98.413   9.0981 0.000000 9.098132 
1 1 1  -15  -25    6 o   32.996   10.612   12.295   9.1099   0.0000   0.0000   12.295   9.1099  ?   ?    32.996   10.612 0.000000 10.61155 
1 1 1  -15  -25    7 o  154.389   7.1677  275.266   25.299   0.0000   0.0000  275.266   25.299  ?   ?   154.389   7.1677 0.000000 7.167702 
1 1 1  -15  -25    8 o  178.077   7.3873  366.371   30.092   0.0000   0.0000  366.371   30.092  ?   ?   178.077   7.3873 0.000000 7.387293 
1 1 1  -15  -25    9 o  160.807   11.620  302.883   42.546   0.0000   0.0000  302.883   42.546  ?   ?   160.807   11.620 0.000000 11.61958 
1 1 1  -15  -25   10 o  120.818   7.1705  169.056   19.771   0.0000   0.0000  169.056   19.771  ?   ?   120.818   7.1705 0.000000 7.170462 
1 1 1  -15  -25   11 o  107.675   12.192  137.406   29.566   0.0000   0.0000  137.406   29.566  ?   ?   107.675   12.192 0.000000 12.19203 
1 1 1  -15  -25   13 o  141.811   7.1542  233.098   23.183   0.0000   0.0000  233.098   23.183  ?   ?   141.811   7.1542 0.000000 7.154181 
1 1 1  -15  -25   14 o  197.327   7.5418  451.593   34.054   0.0000   0.0000  451.593   34.054  ?   ?   197.327   7.5418 0.000000 7.541838 
1 1 1  -15  -25   15 o  171.811   7.5184  342.709   29.541   0.0000   0.0000  342.709   29.541  ?   ?   171.811   7.5184 0.000000 7.518437 
1 1 1  -15  -25   16 o  130.161   9.5094  198.910   28.179   0.0000   0.0000  198.910   28.179  ?   ?   130.161   9.5094 0.000000 9.509363 
1 1 1  -15  -25   17 o   67.444   10.531   54.656   15.750   0.0000   0.0000   54.656   15.750  ?   ?    67.444   10.531 0.000000 10.53057 
1 1 1  -15  -25   18 o   76.105   8.6050   68.471   14.750   0.0000   0.0000   68.471   14.750  ?   ?    76.105   8.6050 0.000000 8.605018 
1 1 1  -15  -25   19 f   35.586   11.218   14.936   10.222   0.0000   0.0000   14.936   10.222  ?   ?    35.586   11.218 0.000000 11.21776 
1 1 1  -15  -25   20 o  124.576   7.9842  182.360   22.682   0.0000   0.0000  182.360   22.682  ?   ?   124.576   7.9842 0.000000 7.984241 
1 1 1  -15  -25   21 o  103.680   8.5063  127.448   20.040   0.0000   0.0000  127.448   20.040  ?   ?   103.680   8.5063 0.000000 8.506294 
1 1 1  -15  -25   22 o   43.033   11.941   23.361   12.194   0.0000   0.0000   23.361   12.194  ?   ?    43.033   11.941 0.000000 11.94137 
1 1 1  -15  -25   23 o   68.771   19.871   68.860   33.082   0.0000   0.0000   68.860   33.082  ?   ?    68.771   19.871 0.000000 19.87111 
1 1 1  -15  -25   25 o   62.828   9.9896   49.759   13.907   0.0000   0.0000   49.759   13.907  ?   ?    62.828   9.9896 0.000000 9.989629 
1 1 1  -15  -25   26 o   70.195   10.012   62.665   15.655   0.0000   0.0000   62.665   15.655  ?   ?    70.195   10.012 0.000000 10.01213 
1 1 1  -15  -25   27 o   37.118   12.992   18.362   13.636   0.0000   0.0000   18.362   13.636  ?   ?    37.118   12.992 0.000000 12.99234 
1 1 1  -15  -25   28 o   93.508   8.3432  109.789   17.697   0.0000   0.0000  109.789   17.697  ?   ?    93.508   8.3432 0.000000 8.343248 
1 1 1  -15  -25   29 o   25.062   10.218   5.3419   9.2557   0.0000   0.0000   5.3419   9.2557  ?   ?    25.062   10.218 0.000000 10.21797 
1 1 1  -15  -25   30 o   23.152   9.6007   3.9950   8.3532   0.0000   0.0000   3.9950   8.3532  ?   ?    23.152   9.6007 0.000000 9.600727 
1 1 1  -15  -25   31 o   58.924   9.4144   46.952   12.289   0.0000   0.0000   46.952   12.289  ?   ?    58.924   9.4144 0.000000 9.414402 
1 1 1  -15  -25   32 o   36.342   16.454   22.479   29.454   0.0000   0.0000   22.479   29.454  ?   ?    36.342   16.454 0.000000 16.45387 
1 1 1  -15  -25   33 o   49.677   19.828   75.457   34.046   0.0000   0.0000   75.457   34.046  ?   ?    49.677   19.828 0.000000 19.82785 
1 1 1  -15  -25   34 o   36.769   16.814   37.611   31.732   0.0000   0.0000   37.611   31.732  ?   ?    36.769   16.814 0.000000 16.81382 
1 1 1  -15  -24    1 o  133.878   6.8815  206.588   21.049   0.0000   0.0000  206.588   21.049  ?   ?   133.878   6.8815 0.000000 6.881511 
1 1 1  -15  -24    2 o  139.055   7.0795  222.943   22.494   0.0000   0.0000  222.943   22.494  ?   ?   139.055   7.0795 0.000000 7.079541 
1 1 1  -15  -24    3 o  102.695   7.1838  121.910   16.806   0.0000   0.0000  121.910   16.806  ?   ?   102.695   7.1838 0.000000 7.183836 
1 1 1  -15  -24    4 o  115.347   7.0830  153.649   18.639   0.0000   0.0000  153.649   18.639  ?   ?   115.347   7.0830 0.000000 7.083012 
1 1 1  -15  -24    5 o  195.018   9.7850  440.366   43.606   0.0000   0.0000  440.366   43.606  ?   ?   195.018   9.7850 0.000000 9.784966 
1 1 1  -15  -24    6 o  268.259   11.415  835.520   70.038   0.0000   0.0000  835.520   70.038  ?   ?   268.259   11.415 0.000000 11.41492 
1 1 1  -15  -24    7 o   52.137   9.4218   32.357   10.847   0.0000   0.0000   32.357   10.847  ?   ?    52.137   9.4218 0.000000 9.421849 
1 1 1  -15  -24    8 o   51.480   8.8618   31.464   10.081   0.0000   0.0000   31.464   10.081  ?   ?    51.480   8.8618 0.000000 8.861794 
1 1 1  -15  -24    9 o  239.227   8.1516  661.434   44.639   0.0000   0.0000  661.434   44.639  ?   ?   239.227   8.1516 0.000000 8.151584 
1 1 1  -15  -24   10 o  154.571   7.2101  276.140   25.478   0.0000   0.0000  276.140   25.478  ?   ?   154.571   7.2101 0.000000 7.210052 
1 1 1  -15  -24   11 o   95.377   7.3432  105.605   15.932   0.0000   0.0000  105.605   15.932  ?   ?    95.377   7.3432 0.000000 7.343241 
1 1 1  -15  -24   12 o   66.498   14.714   54.172   21.836   0.0000   0.0000   54.172   21.836  ?   ?    66.498   14.714 0.000000 14.71419 
1 1 1  -15  -24   13 o  144.699   11.754  246.595   38.654   0.0000   0.0000  246.595   38.654  ?   ?   144.699   11.754 0.000000 11.75382 
1 1 1  -15  -24   14 o   43.986   10.683   23.481   10.664   0.0000   0.0000   23.481   10.664  ?   ?    43.986   10.683 0.000000 10.68333 
1 1 1  -15  -24   15 o   20.163   8.2786   1.5716   6.1288   0.0000   0.0000   1.5716   6.1288  ?   ?    20.163   8.2786 0.000000 8.278574 
1 1 1  -15  -24   16 o   30.188   11.460   7.7710   10.930   0.0000   0.0000   7.7710   10.930  ?   ?    30.188   11.460 0.000000 11.46014 
1 1 1  -15  -24   17 o  160.948   9.4062  303.372   34.554   0.0000   0.0000  303.372   34.554  ?   ?   160.948   9.4062 0.000000 9.406218 
1 1 1  -15  -24   18 o  133.085   9.5268  208.264   28.873   0.0000   0.0000  208.264   28.873  ?   ?   133.085   9.5268 0.000000 9.526834 
1 1 1  -15  -24   19 o   51.417   10.173   32.120   11.567   0.0000   0.0000   32.120   11.567  ?   ?    51.417   10.173 0.000000 10.17342 
1 1 1  -15  -24   20 o   19.606   9.1341  -8.8900   10.018   0.0000   0.0000  -8.8900   10.018  ?   ?    19.606   9.1341 0.000000 9.134108 
1 1 1  -15  -24   21 o   88.392   8.2504   92.344   16.525   0.0000   0.0000   92.344   16.525  ?   ?    88.392   8.2504 0.000000 8.250390 
1 1 1  -15  -24   22 o  136.897   8.0750  221.106   25.229   0.0000   0.0000  221.106   25.229  ?   ?   136.897   8.0750 0.000000 8.075023 
1 1 1  -15  -24   23 o   55.439   12.197   39.017   15.080   0.0000   0.0000   39.017   15.080  ?   ?    55.439   12.197 0.000000 12.19732 
1 1 1  -15  -24   24 o   76.003   19.580   83.923   34.324   0.0000   0.0000   83.923   34.324  ?   ?    76.003   19.580 0.000000 19.57964 
1 1 1  -15  -24   25 o   34.921   15.772  -3.8761   26.868   0.0000   0.0000  -3.8761   26.868  ?   ?    34.921   15.772 0.000000 15.77199 
1 1 1  -15  -24   26 o   68.478   10.209   59.328   15.537   0.0000   0.0000   59.328   15.537  ?   ?    68.478   10.209 0.000000 10.20854 
1 1 1  -15  -24   27 o  107.462   8.3437  142.050   20.394   0.0000   0.0000  142.050   20.394  ?   ?   107.462   8.3437 0.000000 8.343668 
1 1 1  -15  -24   28 o   39.236   13.151   21.300   13.934   0.0000   0.0000   21.300   13.934  ?   ?    39.236   13.151 0.000000 13.15097 
1 1 1  -15  -24   29 o   32.733   11.122   14.194   9.9658   0.0000   0.0000   14.194   9.9658  ?   ?    32.733   11.122 0.000000 11.12195 
1 1 1  -15  -24   30 o   22.353   9.4267   2.7212   8.2596   0.0000   0.0000   2.7212   8.2596  ?   ?    22.353   9.4267 0.000000 9.426672 
1 1 1  -15  -24   31 o   21.259   9.2706   0.9185   8.5023   0.0000   0.0000   0.9185   8.5023  ?   ?    21.259   9.2706 0.000000 9.270588 
1 1 1  -15  -24   32 o   34.676   10.535   17.252   9.1128   0.0000   0.0000   17.252   9.1128  ?   ?    34.676   10.535 0.000000 10.53538 
1 1 1  -15  -24   33 o   17.306   8.1324  -5.6639   8.2323   0.0000   0.0000  -5.6639   8.2323  ?   ?    17.306   8.1324 0.000000 8.132443 
1 1 1  -15  -24   34 o   25.844   12.725 -18.4790   26.626   0.0000   0.0000 -18.4790   26.626  ?   ?    25.844   12.725 0.000000 12.72454 
1 1 1  -15  -23    2 o  156.781   7.0150  283.083   25.149   0.0000   0.0000  283.083   25.149  ?   ?   156.781   7.0150 0.000000 7.014999 
1 1 1  -15  -23    3 o  277.803   8.6698  889.430   55.146   0.0000   0.0000  889.430   55.146  ?   ?   277.803   8.6698 0.000000 8.669827 
1 1 1  -15  -23    4 o  264.154   8.2921  804.126   50.152   0.0000   0.0000  804.126   50.152  ?   ?   264.154   8.2921 0.000000 8.292149 
1 1 1  -15  -23    5 o   98.690   7.2085  112.632   16.196   0.0000   0.0000  112.632   16.196  ?   ?    98.690   7.2085 0.000000 7.208536 
1 1 1  -15  -23    6 o   55.614   11.216   37.046   13.806   0.0000   0.0000   37.046   13.806  ?   ?    55.614   11.216 0.000000 11.21639 
1 1 1  -15  -23    7 o   23.062   9.9667  -1.1582   9.6459   0.0000   0.0000  -1.1582   9.6459  ?   ?    23.062   9.9667 0.000000 9.966661 
1 1 1  -15  -23    8 o  105.009   7.2432  127.566   17.330   0.0000   0.0000  127.566   17.330  ?   ?   105.009   7.2432 0.000000 7.243178 
1 1 1  -15  -23    9 o   89.279   7.1423   92.379   14.496   0.0000   0.0000   92.379   14.496  ?   ?    89.279   7.1423 0.000000 7.142295 
1 1 1  -15  -23   10 o  101.453   7.0183  119.135   16.222   0.0000   0.0000  119.135   16.222  ?   ?   101.453   7.0183 0.000000 7.018273 
1 1 1  -15  -23   11 o  142.406   7.0558  234.338   22.963   0.0000   0.0000  234.338   22.963  ?   ?   142.406   7.0558 0.000000 7.055830 
1 1 1  -15  -23   12 o  179.260   7.4496  371.523   30.547   0.0000   0.0000  371.523   30.547  ?   ?   179.260   7.4496 0.000000 7.449562 
1 1 1  -15  -23   13 o  251.569   12.809  743.685   73.630   0.0000   0.0000  743.685   73.630  ?   ?   251.569   12.809 0.000000 12.80948 
1 1 1  -15  -23   14 o  260.156   13.018  797.380   77.391   0.0000   0.0000  797.380   77.391  ?   ?   260.156   13.018 0.000000 13.01779 
1 1 1  -15  -23   15 o  120.668   7.1701  168.870   19.745   0.0000   0.0000  168.870   19.745  ?   ?   120.668   7.1701 0.000000 7.170065 
1 1 1  -15  -23   16 o   25.168   9.7101   4.8831   7.9312   0.0000   0.0000   4.8831   7.9312  ?   ?    25.168   9.7101 0.000000 9.710093 
1 1 1  -15  -23   17 o  134.320   7.3501  209.508   22.546   0.0000   0.0000  209.508   22.546  ?   ?   134.320   7.3501 0.000000 7.350074 
1 1 1  -15  -23   18 o   39.985   13.275   18.224   14.203   0.0000   0.0000   18.224   14.203  ?   ?    39.985   13.275 0.000000 13.27472 
1 1 1  -15  -23   19 o  151.492   9.5866  269.659   33.122   0.0000   0.0000  269.659   33.122  ?   ?   151.492   9.5866 0.000000 9.586649 
1 1 1  -15  -23   20 o  149.236   7.4668  259.523   25.464   0.0000   0.0000  259.523   25.464  ?   ?   149.236   7.4668 0.000000 7.466751 
1 1 1  -15  -23   21 o  249.246   8.4803  727.961   48.385   0.0000   0.0000  727.961   48.385  ?   ?   249.246   8.4803 0.000000 8.480329 
1 1 1  -15  -23   23 o   68.303   10.776   57.198   16.315   0.0000   0.0000   57.198   16.315  ?   ?    68.303   10.776 0.000000 10.77619 
1 1 1  -15  -23   24 o  114.938   8.2576  157.382   21.613   0.0000   0.0000  157.382   21.613  ?   ?   114.938   8.2576 0.000000 8.257573 
1 1 1  -15  -23   25 o   78.463   19.421   89.693   34.744   0.0000   0.0000   89.693   34.744  ?   ?    78.463   19.421 0.000000 19.42127 
1 1 1  -15  -23   26 o   86.432   8.8933   91.359   17.370   0.0000   0.0000   91.359   17.370  ?   ?    86.432   8.8933 0.000000 8.893316 
1 1 1  -15  -23   27 o   95.435   8.2396  111.207   17.850   0.0000   0.0000  111.207   17.850  ?   ?    95.435   8.2396 0.000000 8.239648 
1 1 1  -15  -23   28 o   46.538   11.530   29.127   12.236   0.0000   0.0000   29.127   12.236  ?   ?    46.538   11.530 0.000000 11.52951 
1 1 1  -15  -23   29 o   47.305   11.261   30.448   12.035   0.0000   0.0000   30.448   12.035  ?   ?    47.305   11.261 0.000000 11.26107 
1 1 1  -15  -23   30 o   42.589   11.619   25.563   11.656   0.0000   0.0000   25.563   11.656  ?   ?    42.589   11.619 0.000000 11.61897 
1 1 1  -15  -23   31 o   31.467   10.930   13.339   9.6405   0.0000   0.0000   13.339   9.6405  ?   ?    31.467   10.930 0.000000 10.93005 
1 1 1  -15  -23   32 o   49.356   10.326   33.821   11.307   0.0000   0.0000   33.821   11.307  ?   ?    49.356   10.326 0.000000 10.32569 
1 1 1  -15  -23   33 o   35.331   11.138   18.435   10.077   0.0000   0.0000   18.435   10.077  ?   ?    35.331   11.138 0.000000 11.13816 
1 1 1  -15  -23   34 o   19.305   8.7168  -1.1642   8.2004   0.0000   0.0000  -1.1642   8.2004  ?   ?    19.305   8.7168 0.000000 8.716811 
1 1 1  -15  -23   35 o   25.598   12.593 -17.8276   25.907   0.0000   0.0000 -17.8276   25.907  ?   ?    25.598   12.593 0.000000 12.59316 
1 1 1  -15  -22    1 o  143.827   11.142  239.798   36.452   0.0000   0.0000  239.798   36.452  ?   ?   143.827   11.142 0.000000 11.14228 
1 1 1  -15  -22    2 o  117.330   11.375  160.209   30.213   0.0000   0.0000  160.209   30.213  ?   ?   117.330   11.375 0.000000 11.37518 
1 1 1  -15  -22    3 o  330.451   9.4435  1258.31   71.465   0.0000   0.0000  1258.31   71.465  ?   ?   330.451   9.4435 0.000000 9.443542 
1 1 1  -15  -22    4 o  396.242   10.510  1811.84   95.387   0.0000   0.0000  1811.84   95.387  ?   ?   396.242   10.510 0.000000 10.51024 
1 1 1  -15  -22    5 o   93.363   7.1728  100.803   15.234   0.0000   0.0000  100.803   15.234  ?   ?    93.363   7.1728 0.000000 7.172789 
1 1 1  -15  -22    6 o  205.760   7.5776  487.740   35.682   0.0000   0.0000  487.740   35.682  ?   ?   205.760   7.5776 0.000000 7.577551 
1 1 1  -15  -22    7 o  193.884   9.9042  434.975   43.875   0.0000   0.0000  434.975   43.875  ?   ?   193.884   9.9042 0.000000 9.904197 
1 1 1  -15  -22    8 o   34.926   11.909   13.028   11.427   0.0000   0.0000   13.028   11.427  ?   ?    34.926   11.909 0.000000 11.90877 
1 1 1  -15  -22    9 o  160.842   7.1672  298.387   26.361   0.0000   0.0000  298.387   26.361  ?   ?   160.842   7.1672 0.000000 7.167162 
1 1 1  -15  -22   10 o  144.170   7.0500  239.881   23.230   0.0000   0.0000  239.881   23.230  ?   ?   144.170   7.0500 0.000000 7.050050 
1 1 1  -15  -22   11 o  156.395   7.0926  282.339   25.363   0.0000   0.0000  282.339   25.363  ?   ?   156.395   7.0926 0.000000 7.092597 
1 1 1  -15  -22   12 o  106.617   7.0797  131.588   17.206   0.0000   0.0000  131.588   17.206  ?   ?   106.617   7.0797 0.000000 7.079666 
1 1 1  -15  -22   13 o  154.812   7.2397  277.073   25.623   0.0000   0.0000  277.073   25.623  ?   ?   154.812   7.2397 0.000000 7.239732 
1 1 1  -15  -22   14 o  108.834   12.180  140.116   29.869   0.0000   0.0000  140.116   29.869  ?   ?   108.834   12.180 0.000000 12.18043 
1 1 1  -15  -22   15 o   24.069   11.171 -12.5041   14.761   0.0000   0.0000 -12.5041   14.761  ?   ?    24.069   11.171 0.000000 11.17062 
1 1 1  -15  -22   16 o  193.434   7.5185  433.410   33.276   0.0000   0.0000  433.410   33.276  ?   ?   193.434   7.5185 0.000000 7.518455 
1 1 1  -15  -22   17 o  160.267   7.1058  297.540   26.042   0.0000   0.0000  297.540   26.042  ?   ?   160.267   7.1058 0.000000 7.105773 
1 1 1  -15  -22   18 o   63.755   9.3761   48.315   13.295   0.0000   0.0000   48.315   13.295  ?   ?    63.755   9.3761 0.000000 9.376145 
1 1 1  -15  -22   19 o  149.408   9.5362  261.704   32.492   0.0000   0.0000  261.704   32.492  ?   ?   149.408   9.5362 0.000000 9.536212 
1 1 1  -15  -22   20 o  136.115   9.5488  217.868   29.607   0.0000   0.0000  217.868   29.607  ?   ?   136.115   9.5488 0.000000 9.548790 
1 1 1  -15  -22   22 o   66.683   10.368   53.747   15.335   0.0000   0.0000   53.747   15.335  ?   ?    66.683   10.368 0.000000 10.36847 
1 1 1  -15  -22   23 o  132.169   7.8994  205.414   23.825   0.0000   0.0000  205.414   23.825  ?   ?   132.169   7.8994 0.000000 7.899384 
1 1 1  -15  -22   24 o   87.163   9.1144   91.129   17.943   0.0000   0.0000   91.129   17.943  ?   ?    87.163   9.1144 0.000000 9.114413 
1 1 1  -15  -22   25 o  141.439   7.8745  237.660   25.431   0.0000   0.0000  237.660   25.431  ?   ?   141.439   7.8745 0.000000 7.874466 
1 1 1  -15  -22   26 o  112.184   16.088  170.064   40.192   0.0000   0.0000  170.064   40.192  ?   ?   112.184   16.088 0.000000 16.08815 
1 1 1  -15  -22   27 o   61.938   10.083   48.344   13.825   0.0000   0.0000   48.344   13.825  ?   ?    61.938   10.083 0.000000 10.08282 
1 1 1  -15  -22   28 o   53.376   9.3522   36.039   11.027   0.0000   0.0000   36.039   11.027  ?   ?    53.376   9.3522 0.000000 9.352242 
1 1 1  -15  -22   29 o   36.248   11.674   17.424   11.022   0.0000   0.0000   17.424   11.022  ?   ?    36.248   11.674 0.000000 11.67373 
1 1 1  -15  -22   30 o   33.009   11.767   14.063   11.226   0.0000   0.0000   14.063   11.226  ?   ?    33.009   11.767 0.000000 11.76721 
1 1 1  -15  -22   31 o   17.666   8.0645  -3.2624   7.2598   0.0000   0.0000  -3.2624   7.2598  ?   ?    17.666   8.0645 0.000000 8.064529 
1 1 1  -15  -22   32 o   29.137   10.687   10.787   9.3446   0.0000   0.0000   10.787   9.3446  ?   ?    29.137   10.687 0.000000 10.68741 
1 1 1  -15  -22   33 o   22.084   9.2107   3.3461   7.7518   0.0000   0.0000   3.3461   7.7518  ?   ?    22.084   9.2107 0.000000 9.210652 
1 1 1  -15  -22   34 o   56.626   9.9846   44.977   12.488   0.0000   0.0000   44.977   12.488  ?   ?    56.626   9.9846 0.000000 9.984641 
1 1 1  -15  -22   35 o   26.149   10.458   8.3578   9.4900   0.0000   0.0000   8.3578   9.4900  ?   ?    26.149   10.458 0.000000 10.45775 
1 1 1  -15  -22   36 o   34.045   15.853   20.598   30.119   0.0000   0.0000   20.598   30.119  ?   ?    34.045   15.853 0.000000 15.85328 
1 1 1  -15  -21    1 f   84.055   12.545   83.198   23.434   0.0000   0.0000   83.198   23.434  ?   ?    84.055   12.545 0.000000 12.54495 
1 1 1  -15  -21    2 o  431.592   16.556  2160.87  163.498   0.0000   0.0000  2160.87  163.498  ?   ?   431.592   16.556 0.000000 16.55565 
1 1 1  -15  -21    3 o   79.253   13.116   74.404   22.997   0.0000   0.0000   74.404   22.997  ?   ?    79.253   13.116 0.000000 13.11598 
1 1 1  -15  -21    4 o  279.621   8.5788  900.106   54.926   0.0000   0.0000  900.106   54.926  ?   ?   279.621   8.5788 0.000000 8.578754 
1 1 1  -15  -21    5 o  218.308   7.6105  548.547   38.029   0.0000   0.0000  548.547   38.029  ?   ?   218.308   7.6105 0.000000 7.610504 
1 1 1  -15  -21    6 f  339.168   9.7284  1326.63   75.562   0.0000   0.0000  1326.63   75.562  ?   ?   339.168   9.7284 0.000000 9.728380 
1 1 1  -15  -21    7 o  231.159   7.9042  615.542   41.824   0.0000   0.0000  615.542   41.824  ?   ?   231.159   7.9042 0.000000 7.904191 
1 1 1  -15  -21    8 o   38.738   12.092   17.236   11.907   0.0000   0.0000   17.236   11.907  ?   ?    38.738   12.092 0.000000 12.09215 
1 1 1  -15  -21    9 o  231.742   10.599  621.984   56.157   0.0000   0.0000  621.984   56.157  ?   ?   231.742   10.599 0.000000 10.59871 
1 1 1  -15  -21   10 o   54.421   8.2739   34.898   9.9976   0.0000   0.0000   34.898   9.9976  ?   ?    54.421   8.2739 0.000000 8.273911 
1 1 1  -15  -21   11 o  307.218   9.3636  1091.23   65.869   0.0000   0.0000  1091.23   65.869  ?   ?   307.218   9.3636 0.000000 9.363611 
1 1 1  -15  -21   12 o  241.651   8.1459  674.446   45.061   0.0000   0.0000  674.446   45.061  ?   ?   241.651   8.1459 0.000000 8.145872 
1 1 1  -15  -21   13 o  167.663   7.2501  324.671   27.800   0.0000   0.0000  324.671   27.800  ?   ?   167.663   7.2501 0.000000 7.250062 
1 1 1  -15  -21   14 o  151.822   7.1831  266.440   24.929   0.0000   0.0000  266.440   24.929  ?   ?   151.822   7.1831 0.000000 7.183082 
1 1 1  -15  -21   15 o  184.245   11.856  397.991   49.811   0.0000   0.0000  397.991   49.811  ?   ?   184.245   11.856 0.000000 11.85613 
1 1 1  -15  -21   16 o   66.463   14.916   54.223   22.166   0.0000   0.0000   54.223   22.166  ?   ?    66.463   14.916 0.000000 14.91562 
1 1 1  -15  -21   17 o  121.089   7.1976  170.034   19.890   0.0000   0.0000  170.034   19.890  ?   ?   121.089   7.1976 0.000000 7.197591 
1 1 1  -15  -21   18 o  105.334   7.1896  128.879   17.257   0.0000   0.0000  128.879   17.257  ?   ?   105.334   7.1896 0.000000 7.189627 
1 1 1  -15  -21   19 o  132.875   7.4170  205.084   22.503   0.0000   0.0000  205.084   22.503  ?   ?   132.875   7.4170 0.000000 7.417021 
1 1 1  -15  -21   21 o   36.956   13.117   14.420   13.935   0.0000   0.0000   14.420   13.935  ?   ?    36.956   13.117 0.000000 13.11676 
1 1 1  -15  -21   22 o  155.234   7.4677  280.965   26.497   0.0000   0.0000  280.965   26.497  ?   ?   155.234   7.4677 0.000000 7.467749 
1 1 1  -15  -21   23 o  201.362   8.1964  475.374   37.757   0.0000   0.0000  475.374   37.757  ?   ?   201.362   8.1964 0.000000 8.196417 
1 1 1  -15  -21   24 o   36.392   11.958   15.597   11.535   0.0000   0.0000   15.597   11.535  ?   ?    36.392   11.958 0.000000 11.95832 
1 1 1  -15  -21   25 o   37.626   12.949   16.558   13.517   0.0000   0.0000   16.558   13.517  ?   ?    37.626   12.949 0.000000 12.94859 
1 1 1  -15  -21   26 o   45.187   11.668   26.157   12.170   0.0000   0.0000   26.157   12.170  ?   ?    45.187   11.668 0.000000 11.66778 
1 1 1  -15  -21   28 o   77.955   8.8446   74.848   15.527   0.0000   0.0000   74.848   15.527  ?   ?    77.955   8.8446 0.000000 8.844553 
1 1 1  -15  -21   29 o   95.268   7.9482  110.943   17.200   0.0000   0.0000  110.943   17.200  ?   ?    95.268   7.9482 0.000000 7.948167 
1 1 1  -15  -21   30 o   89.371   8.5682   99.831   17.340   0.0000   0.0000   99.831   17.340  ?   ?    89.371   8.5682 0.000000 8.568223 
1 1 1  -15  -21   31 o   65.477   10.479   57.032   15.200   0.0000   0.0000   57.032   15.200  ?   ?    65.477   10.479 0.000000 10.47931 
1 1 1  -15  -21   32 o   63.872   9.3305   53.517   13.259   0.0000   0.0000   53.517   13.259  ?   ?    63.872   9.3305 0.000000 9.330540 
1 1 1  -15  -21   33 o   34.455   10.635   16.602   9.2390   0.0000   0.0000   16.602   9.2390  ?   ?    34.455   10.635 0.000000 10.63478 
1 1 1  -15  -21   34 o   13.506   6.5620  -9.5719   6.4155   0.0000   0.0000  -9.5719   6.4155  ?   ?    13.506   6.5620 0.000000 6.561998 
1 1 1  -15  -21   35 f   48.565   10.669   34.441   11.553   0.0000   0.0000   34.441   11.553  ?   ?    48.565   10.669 0.000000 10.66912 
1 1 1  -15  -21   36 f   16.906   7.7039  -2.1108   6.5875   0.0000   0.0000  -2.1108   6.5875  ?   ?    16.906   7.7039 0.000000 7.703939 
1 1 1  -15  -20    1 o  214.732   7.7156  530.119   37.919   0.0000   0.0000  530.119   37.919  ?   ?   214.732   7.7156 0.000000 7.715604 
1 1 1  -15  -20    2 o   60.083   14.494   43.319   19.732   0.0000   0.0000   43.319   19.732  ?   ?    60.083   14.494 0.000000 14.49436 
1 1 1  -15  -20    3 o  149.474   10.865  258.497   36.977   0.0000   0.0000  258.497   36.977  ?   ?   149.474   10.865 0.000000 10.86518 
1 1 1  -15  -20    4 o  429.833   16.517  2143.27  162.453   0.0000   0.0000  2143.27  162.453  ?   ?   429.833   16.517 0.000000 16.51730 
1 1 1  -15  -20    5 o  375.969   10.050  1628.44   86.542   0.0000   0.0000  1628.44   86.542  ?   ?   375.969   10.050 0.000000 10.05000 
1 1 1  -15  -20    6 o  438.270   11.230  2216.45  112.737   0.0000   0.0000  2216.45  112.737  ?   ?   438.270   11.230 0.000000 11.23013 
1 1 1  -15  -20    7 o  116.086   6.8775  155.393   18.220   0.0000   0.0000  155.393   18.220  ?   ?   116.086   6.8775 0.000000 6.877460 
1 1 1  -15  -20    8 o  209.529   7.7705  505.705   37.260   0.0000   0.0000  505.705   37.260  ?   ?   209.529   7.7705 0.000000 7.770488 
1 1 1  -15  -20    9 o  152.467   9.1689  268.876   31.899   0.0000   0.0000  268.876   31.899  ?   ?   152.467   9.1689 0.000000 9.168945 
1 1 1  -15  -20   10 o  137.321   9.1789  218.418   28.729   0.0000   0.0000  218.418   28.729  ?   ?   137.321   9.1789 0.000000 9.178883 
1 1 1  -15  -20   11 o  160.829   7.1590  298.268   26.328   0.0000   0.0000  298.268   26.328  ?   ?   160.829   7.1590 0.000000 7.158982 
1 1 1  -15  -20   12 o  164.396   7.2575  311.801   27.284   0.0000   0.0000  311.801   27.284  ?   ?   164.396   7.2575 0.000000 7.257460 
1 1 1  -15  -20   13 o  225.415   7.7231  586.478   39.850   0.0000   0.0000  586.478   39.850  ?   ?   225.415   7.7231 0.000000 7.723085 
1 1 1  -15  -20   14 o  212.986   7.7795  524.092   37.920   0.0000   0.0000  524.092   37.920  ?   ?   212.986   7.7795 0.000000 7.779538 
1 1 1  -15  -20   15 o  141.608   7.0628  231.809   22.855   0.0000   0.0000  231.809   22.855  ?   ?   141.608   7.0628 0.000000 7.062792 
1 1 1  -15  -20   16 o  196.335   11.985  451.927   53.686   0.0000   0.0000  451.927   53.686  ?   ?   196.335   11.985 0.000000 11.98490 
1 1 1  -15  -20   18 o  182.769   7.4621  386.892   31.199   0.0000   0.0000  386.892   31.199  ?   ?   182.769   7.4621 0.000000 7.462087 
1 1 1  -15  -20   19 f  122.962   12.382  179.512   34.427   0.0000   0.0000  179.512   34.427  ?   ?   122.962   12.382 0.000000 12.38164 
1 1 1  -15  -20   20 o  164.630   9.6415  317.200   36.228   0.0000   0.0000  317.200   36.228  ?   ?   164.630   9.6415 0.000000 9.641457 
1 1 1  -15  -20   21 o  179.294   9.8367  377.212   40.276   0.0000   0.0000  377.212   40.276  ?   ?   179.294   9.8367 0.000000 9.836651 
1 1 1  -15  -20   22 f  144.204   9.5138  244.481   31.275   0.0000   0.0000  244.481   31.275  ?   ?   144.204   9.5138 0.000000 9.513825 
1 1 1  -15  -20   23 o  126.362   7.6050  186.661   21.928   0.0000   0.0000  186.661   21.928  ?   ?   126.362   7.6050 0.000000 7.604997 
1 1 1  -15  -20   24 o  165.363   7.7234  320.402   29.197   0.0000   0.0000  320.402   29.197  ?   ?   165.363   7.7234 0.000000 7.723393 
1 1 1  -15  -20   25 o  162.465   7.8802  311.019   29.262   0.0000   0.0000  311.019   29.262  ?   ?   162.465   7.8802 0.000000 7.880199 
1 1 1  -15  -20   26 o   20.349   9.3732  -6.8607   10.109   0.0000   0.0000  -6.8607   10.109  ?   ?    20.349   9.3732 0.000000 9.373219 
1 1 1  -15  -20   27 o   96.016   8.3238  110.881   18.141   0.0000   0.0000  110.881   18.141  ?   ?    96.016   8.3238 0.000000 8.323831 
1 1 1  -15  -20   28 o   56.734   19.116   48.306   29.438   0.0000   0.0000   48.306   29.438  ?   ?    56.734   19.116 0.000000 19.11598 
1 1 1  -15  -20   29 o   62.150   9.8202   48.841   13.527   0.0000   0.0000   48.841   13.527  ?   ?    62.150   9.8202 0.000000 9.820222 
1 1 1  -15  -20   30 o   44.721   11.501   26.931   11.856   0.0000   0.0000   26.931   11.856  ?   ?    44.721   11.501 0.000000 11.50062 
1 1 1  -15  -20   31 o   39.431   11.723   21.415   11.374   0.0000   0.0000   21.415   11.374  ?   ?    39.431   11.723 0.000000 11.72321 
1 1 1  -15  -20   32 o   18.066   8.0309  -1.2576   6.6718   0.0000   0.0000  -1.2576   6.6718  ?   ?    18.066   8.0309 0.000000 8.030950 
1 1 1  -15  -20   33 o   34.409   10.735   16.371   9.3852   0.0000   0.0000   16.371   9.3852  ?   ?    34.409   10.735 0.000000 10.73477 
1 1 1  -15  -20   34 o   25.038   9.9281   6.4376   8.4816   0.0000   0.0000   6.4376   8.4816  ?   ?    25.038   9.9281 0.000000 9.928130 
1 1 1  -15  -20   35 o   0.0000   0.0000   2.1328 79436.13   0.0000   0.0000   2.1328 79436.13  ?   ?    0.0000   0.0000 0.000000 0.000000 
1 1 1  -15  -20   36 o   48.504   10.761   34.634   11.653   0.0000   0.0000   34.634   11.653  ?   ?    48.504   10.761 0.000000 10.76149 
1 1 1  -15  -19    1 o  219.634   7.8756  554.443   39.590   0.0000   0.0000  554.443   39.590  ?   ?   219.634   7.8756 0.000000 7.875640 
1 1 1  -15  -19    2 o  839.792   19.758  8165.93  380.379   0.0000   0.0000  8165.93  380.379  ?   ?   839.792   19.758 0.000000 19.75811 
1 1 1  -15  -19    3 o  541.645   19.530  3404.24  242.106   0.0000   0.0000  3404.24  242.106  ?   ?   541.645   19.530 0.000000 19.53007 
1 1 1  -15  -19    4 o  394.849   15.546  1803.81  140.442   0.0000   0.0000  1803.81  140.442  ?   ?   394.849   15.546 0.000000 15.54593 
1 1 1  -15  -19    5 o  381.272   15.236  1682.98  132.903   0.0000   0.0000  1682.98  132.903  ?   ?   381.272   15.236 0.000000 15.23612 
1 1 1  -15  -19    6 o  248.519   8.1641  710.626   46.449   0.0000   0.0000  710.626   46.449  ?   ?   248.519   8.1641 0.000000 8.164131 
1 1 1  -15  -19    7 o  230.253   7.9531  610.179   41.917   0.0000   0.0000  610.179   41.917  ?   ?   230.253   7.9531 0.000000 7.953079 
1 1 1  -15  -19    8 o  131.984   6.9122  200.707   20.841   0.0000   0.0000  200.707   20.841  ?   ?   131.984   6.9122 0.000000 6.912169 
1 1 1  -15  -19    9 o  197.107   7.4750  447.395   33.715   0.0000   0.0000  447.395   33.715  ?   ?   197.107   7.4750 0.000000 7.474951 
1 1 1  -15  -19   10 o   90.325   9.3770   95.040   19.134   0.0000   0.0000   95.040   19.134  ?   ?    90.325   9.3770 0.000000 9.377005 
1 1 1  -15  -19   11 o   49.290   11.722   29.240   13.051   0.0000   0.0000   29.240   13.051  ?   ?    49.290   11.722 0.000000 11.72232 
1 1 1  -15  -19   12 f   99.902   7.0302  115.404   15.998   0.0000   0.0000  115.404   15.998  ?   ?    99.902   7.0302 0.000000 7.030234 
1 1 1  -15  -19   13 o  317.366   9.3129  1164.15   67.682   0.0000   0.0000  1164.15   67.682  ?   ?   317.366   9.3129 0.000000 9.312864 
1 1 1  -15  -19   14 o   85.104   7.2755   84.046   14.058   0.0000   0.0000   84.046   14.058  ?   ?    85.104   7.2755 0.000000 7.275474 
1 1 1  -15  -19   15 o  218.636   7.8988  552.378   39.524   0.0000   0.0000  552.378   39.524  ?   ?   218.636   7.8988 0.000000 7.898767 
1 1 1  -15  -19   16 o   44.308   10.276   23.692   10.234   0.0000   0.0000   23.692   10.234  ?   ?    44.308   10.276 0.000000 10.27566 
1 1 1  -15  -19   17 o  228.886   12.502  614.847   65.351   0.0000   0.0000  614.847   65.351  ?   ?   228.886   12.502 0.000000 12.50222 
1 1 1  -15  -19   18 o  296.484   13.960  1038.56   94.619   0.0000   0.0000  1038.56   94.619  ?   ?   296.484   13.960 0.000000 13.96040 
1 1 1  -15  -19   19 o  111.474   9.1178  145.232   23.097   0.0000   0.0000  145.232   23.097  ?   ?   111.474   9.1178 0.000000 9.117791 
1 1 1  -15  -19   20 o  140.660   7.1291  229.368   22.913   0.0000   0.0000  229.368   22.913  ?   ?   140.660   7.1291 0.000000 7.129061 
1 1 1  -15  -19   21 o  135.503   7.4627  213.375   23.092   0.0000   0.0000  213.375   23.092  ?   ?   135.503   7.4627 0.000000 7.462733 
1 1 1  -15  -19   22 o   93.364   9.9428  103.142   20.954   0.0000   0.0000  103.142   20.954  ?   ?    93.364   9.9428 0.000000 9.942792 
1 1 1  -15  -19   23 o  132.325   9.5139  206.283   28.668   0.0000   0.0000  206.283   28.668  ?   ?   132.325   9.5139 0.000000 9.513929 
1 1 1  -15  -19   24 o   35.474   11.838   14.390   11.291   0.0000   0.0000   14.390   11.291  ?   ?    35.474   11.838 0.000000 11.83774 
1 1 1  -15  -19   25 o  108.685   8.4677  139.734   20.931   0.0000   0.0000  139.734   20.931  ?   ?   108.685   8.4677 0.000000 8.467693 
1 1 1  -15  -19   26 o  167.541   7.8422  331.430   30.036   0.0000   0.0000  331.430   30.036  ?   ?   167.541   7.8422 0.000000 7.842155 
1 1 1  -15  -19   27 o   61.653   10.181   47.070   13.888   0.0000   0.0000   47.070   13.888  ?   ?    61.653   10.181 0.000000 10.18141 
1 1 1  -15  -19   28 o   89.034   8.0213   95.420   16.197   0.0000   0.0000   95.420   16.197  ?   ?    89.034   8.0213 0.000000 8.021298 
1 1 1  -15  -19   29 o   47.538   18.273   30.497   28.015   0.0000   0.0000   30.497   28.015  ?   ?    47.538   18.273 0.000000 18.27325 
1 1 1  -15  -19   30 o  122.420   7.6612  181.710   21.393   0.0000   0.0000  181.710   21.393  ?   ?   122.420   7.6612 0.000000 7.661217 
1 1 1  -15  -19   31 o   88.251   8.3651   96.790   16.721   0.0000   0.0000   96.790   16.721  ?   ?    88.251   8.3651 0.000000 8.365083 
1 1 1  -15  -19   32 o   36.739   11.285   18.479   10.419   0.0000   0.0000   18.479   10.419  ?   ?    36.739   11.285 0.000000 11.28519 
1 1 1  -15  -19   33 o   31.174   10.970   12.673   9.7293   0.0000   0.0000   12.673   9.7293  ?   ?    31.174   10.970 0.000000 10.96958 
1 1 1  -15  -19   34 o   40.919   10.907   23.622   10.416   0.0000   0.0000   23.622   10.416  ?   ?    40.919   10.907 0.000000 10.90675 
1 1 1  -15  -19   35 o   16.302   7.4829  -3.1104   6.3659   0.0000   0.0000  -3.1104   6.3659  ?   ?    16.302   7.4829 0.000000 7.482898 
1 1 1  -15  -19   36 o   57.487   9.7122   45.904   12.344   0.0000   0.0000   45.904   12.344  ?   ?    57.487   9.7122 0.000000 9.712164 
1 1 1  -15  -19   37 o   27.593   10.517   10.022   9.2271   0.0000   0.0000   10.022   9.2271  ?   ?    27.593   10.517 0.000000 10.51665 
1 1 1  -15  -18    1 o  389.939   10.395  1747.75   92.840   0.0000   0.0000  1747.75   92.840  ?   ?   389.939   10.395 0.000000 10.39500 
1 1 1  -15  -18    2 o  611.862   14.723  4311.04  206.513   0.0000   0.0000  4311.04  206.513  ?   ?   611.862   14.723 0.000000 14.72293 
1 1 1  -15  -18    3 o  353.097   10.045  1433.67   81.225   0.0000   0.0000  1433.67   81.225  ?   ?   353.097   10.045 0.000000 10.04477 
1 1 1  -15  -18    4 o  191.813   7.4067  422.971   32.507   0.0000   0.0000  422.971   32.507  ?   ?   191.813   7.4067 0.000000 7.406669 
1 1 1  -15  -18    5 o  266.320   12.611  818.753   76.774   0.0000   0.0000  818.753   76.774  ?   ?   266.320   12.611 0.000000 12.61090 
1 1 1  -15  -18    6 o  260.393   12.418  783.125   73.912   0.0000   0.0000  783.125   73.912  ?   ?   260.393   12.418 0.000000 12.41775 
1 1 1  -15  -18    7 o  409.652   10.876  1933.92  102.044   0.0000   0.0000  1933.92  102.044  ?   ?   409.652   10.876 0.000000 10.87575 
1 1 1  -15  -18    8 o  193.570   7.2557  431.101   32.140   0.0000   0.0000  431.101   32.140  ?   ?   193.570   7.2557 0.000000 7.255692 
1 1 1  -15  -18    9 o  150.812   6.9859  261.906   24.087   0.0000   0.0000  261.906   24.087  ?   ?   150.812   6.9859 0.000000 6.985930 
1 1 1  -15  -18   10 o  131.708   7.1435  199.997   21.488   0.0000   0.0000  199.997   21.488  ?   ?   131.708   7.1435 0.000000 7.143477 
1 1 1  -15  -18   11 o  104.207   9.1880  126.100   21.725   0.0000   0.0000  126.100   21.725  ?   ?   104.207   9.1880 0.000000 9.188005 
1 1 1  -15  -18   12 o  146.995   9.2702  250.162   31.079   0.0000   0.0000  250.162   31.079  ?   ?   146.995   9.2702 0.000000 9.270150 
1 1 1  -15  -18   13 f  363.052   10.246  1524.50   85.190   0.0000   0.0000  1524.50   85.190  ?   ?   363.052   10.246 0.000000 10.24597 
1 1 1  -15  -18   14 o  218.038   7.6655  548.396   38.256   0.0000   0.0000  548.396   38.256  ?   ?   218.038   7.6655 0.000000 7.665546 
1 1 1  -15  -18   15 o  115.914   9.0115  156.170   23.758   0.0000   0.0000  156.170   23.758  ?   ?   115.914   9.0115 0.000000 9.011504 
1 1 1  -15  -18   16 o  245.899   8.0985  698.886   45.590   0.0000   0.0000  698.886   45.590  ?   ?   245.899   8.0985 0.000000 8.098469 
1 1 1  -15  -18   17 o  196.018   7.5835  444.204   34.013   0.0000   0.0000  444.204   34.013  ?   ?   196.018   7.5835 0.000000 7.583544 
1 1 1  -15  -18   19 o  287.407   13.719  975.178   90.130   0.0000   0.0000  975.178   90.130  ?   ?   287.407   13.719 0.000000 13.71921 
1 1 1  -15  -18   20 o   60.199   8.9440   42.950   11.968   0.0000   0.0000   42.950   11.968  ?   ?    60.199   8.9440 0.000000 8.944017 
1 1 1  -15  -18   21 o  112.146   8.7276  146.973   22.261   0.0000   0.0000  146.973   22.261  ?   ?   112.146   8.7276 0.000000 8.727604 
1 1 1  -15  -18   22 o  246.750   8.3177  708.452   46.982   0.0000   0.0000  708.452   46.982  ?   ?   246.750   8.3177 0.000000 8.317668 
1 1 1  -15  -18   23 o  128.670   9.4638  194.594   27.720   0.0000   0.0000  194.594   27.720  ?   ?   128.670   9.4638 0.000000 9.463776 
1 1 1  -15  -18   24 o  106.005   10.576  133.891   25.359   0.0000   0.0000  133.891   25.359  ?   ?   106.005   10.576 0.000000 10.57644 
1 1 1  -15  -18   25 o   77.105   9.4839   71.104   16.411   0.0000   0.0000   71.104   16.411  ?   ?    77.105   9.4839 0.000000 9.483881 
1 1 1  -15  -18   26 f  101.735   8.2467  122.631   19.068   0.0000   0.0000  122.631   19.068  ?   ?   101.735   8.2467 0.000000 8.246693 
1 1 1  -15  -18   27 o  146.834   7.7465  255.248   25.983   0.0000   0.0000  255.248   25.983  ?   ?   146.834   7.7465 0.000000 7.746525 
1 1 1  -15  -18   28 o   66.742   9.6264   54.808   14.303   0.0000   0.0000   54.808   14.303  ?   ?    66.742   9.6264 0.000000 9.626421 
1 1 1  -15  -18   29 f  106.902   7.9313  137.573   19.299   0.0000   0.0000  137.573   19.299  ?   ?   106.902   7.9313 0.000000 7.931287 
1 1 1  -15  -18   30 o   42.063   17.948   16.199   30.543   0.0000   0.0000   16.199   30.543  ?   ?    42.063   17.948 0.000000 17.94832 
1 1 1  -15  -18   31 o   75.058   8.9748   70.547   15.137   0.0000   0.0000   70.547   15.137  ?   ?    75.058   8.9748 0.000000 8.974751 
1 1 1  -15  -18   32 o   69.371   20.159   85.898   33.958   0.0000   0.0000   85.898   33.958  ?   ?    69.371   20.159 0.000000 20.15871 
1 1 1  -15  -18   33 o   25.263   10.074   5.8428   8.7806   0.0000   0.0000   5.8428   8.7806  ?   ?    25.263   10.074 0.000000 10.07407 
1 1 1  -15  -18   34 o   28.495   10.581   9.8014   9.2074   0.0000   0.0000   9.8014   9.2074  ?   ?    28.495   10.581 0.000000 10.58078 
1 1 1  -15  -18   35 o   50.230   10.031   34.619   11.147   0.0000   0.0000   34.619   11.147  ?   ?    50.230   10.031 0.000000 10.03142 
1 1 1  -15  -18   36 o   30.290   10.547   12.790   8.9801   0.0000   0.0000   12.790   8.9801  ?   ?    30.290   10.547 0.000000 10.54738 
1 1 1  -15  -18   37 o   37.471   16.766   26.193   29.581   0.0000   0.0000   26.193   29.581  ?   ?    37.471   16.766 0.000000 16.76636 
1 1 1  -15  -17    1 o  497.687   12.645  2848.42  144.151  2863.30  201.935  2832.96  205.842  498.206   17.709  495.476   18.153 2.729858 25.36019 
1 1 1  -15  -17    2 o  569.200   20.167  3745.37  262.742   0.0000   0.0000  3745.37  262.742  ?   ?   569.200   20.167 0.000000 20.16749 
1 1 1  -15  -17    3 o  461.103   11.976  2445.63  126.485   0.0000   0.0000  2445.63  126.485  ?   ?   461.103   11.976 0.000000 11.97598 
1 1 1  -15  -17    4 o  349.411   9.6943  1403.43   77.577   0.0000   0.0000  1403.43   77.577  ?   ?   349.411   9.6943 0.000000 9.694295 
1 1 1  -15  -17    5 o  274.458   12.725  868.857   79.846   0.0000   0.0000  868.857   79.846  ?   ?   274.458   12.725 0.000000 12.72509 
1 1 1  -15  -17    6 o  333.712   14.055  1286.22  107.286   0.0000   0.0000  1286.22  107.286  ?   ?   333.712   14.055 0.000000 14.05547 
1 1 1  -15  -17    7 o  405.912   15.846  1907.62  147.172   0.0000   0.0000  1907.62  147.172  ?   ?   405.912   15.846 0.000000 15.84636 
1 1 1  -15  -17    8 o  139.559   7.0102  224.238   22.356   0.0000   0.0000  224.238   22.356  ?   ?   139.559   7.0102 0.000000 7.010245 
1 1 1  -15  -17    9 o  216.268   7.7845  538.261   38.531   0.0000   0.0000  538.261   38.531  ?   ?   216.268   7.7845 0.000000 7.784476 
1 1 1  -15  -17   10 o  318.644   9.1028  1169.67   66.426   0.0000   0.0000  1169.67   66.426  ?   ?   318.644   9.1028 0.000000 9.102842 
1 1 1  -15  -17   11 o  325.659   12.806  1228.93   95.415   0.0000   0.0000  1228.93   95.415  ?   ?   325.659   12.806 0.000000 12.80563 
1 1 1  -15  -17   12 o   75.914   9.2539   67.389   15.772   0.0000   0.0000   67.389   15.772  ?   ?    75.914   9.2539 0.000000 9.253881 
1 1 1  -15  -17   13 o  226.015   7.8713  588.835   40.721   0.0000   0.0000  588.835   40.721  ?   ?   226.015   7.8713 0.000000 7.871313 
1 1 1  -15  -17   14 o  388.886   10.562  1750.14   94.077   0.0000   0.0000  1750.14   94.077  ?   ?   388.886   10.562 0.000000 10.56244 
1 1 1  -15  -17   15 o  129.832   6.9302  194.594   20.552   0.0000   0.0000  194.594   20.552  ?   ?   129.832   6.9302 0.000000 6.930226 
1 1 1  -15  -17   16 o   56.460   8.9438   37.718   11.191   0.0000   0.0000   37.718   11.191  ?   ?    56.460   8.9438 0.000000 8.943783 
1 1 1  -15  -17   18 o  116.577   7.1863  157.372   19.112   0.0000   0.0000  157.372   19.112  ?   ?   116.577   7.1863 0.000000 7.186348 
1 1 1  -15  -17   19 o  130.155   12.085  199.685   35.646   0.0000   0.0000  199.685   35.646  ?   ?   130.155   12.085 0.000000 12.08482 
1 1 1  -15  -17   20 o  101.934   13.010  123.909   29.710   0.0000   0.0000  123.909   29.710  ?   ?   101.934   13.010 0.000000 13.01013 
1 1 1  -15  -17   21 o   43.237   10.017   22.635   9.7341   0.0000   0.0000   22.635   9.7341  ?   ?    43.237   10.017 0.000000 10.01731 
1 1 1  -15  -17   22 o   80.922   7.5732   76.503   13.886   0.0000   0.0000   76.503   13.886  ?   ?    80.922   7.5732 0.000000 7.573225 
1 1 1  -15  -17   23 o   92.951   7.9261  101.022   16.728   0.0000   0.0000  101.022   16.728  ?   ?    92.951   7.9261 0.000000 7.926082 
1 1 1  -15  -17   24 o  207.118   10.538  506.383   49.872   0.0000   0.0000  506.383   49.872  ?   ?   207.118   10.538 0.000000 10.53838 
1 1 1  -15  -17   25 o  187.084   10.263  414.767   43.846   0.0000   0.0000  414.767   43.846  ?   ?   187.084   10.263 0.000000 10.26260 
1 1 1  -15  -17   26 o  145.024   7.6241  246.826   25.258   0.0000   0.0000  246.826   25.258  ?   ?   145.024   7.6241 0.000000 7.624149 
1 1 1  -15  -17   27 o  111.374   8.3886  147.487   21.260   0.0000   0.0000  147.487   21.260  ?   ?   111.374   8.3886 0.000000 8.388590 
1 1 1  -15  -17   28 f  164.642   7.7615  321.609   29.212   0.0000   0.0000  321.609   29.212  ?   ?   164.642   7.7615 0.000000 7.761469 
1 1 1  -15  -17   29 o   64.066   9.6921   50.866   13.790   0.0000   0.0000   50.866   13.790  ?   ?    64.066   9.6921 0.000000 9.692142 
1 1 1  -15  -17   30 o   86.598   8.3497   91.345   16.371   0.0000   0.0000   91.345   16.371  ?   ?    86.598   8.3497 0.000000 8.349659 
1 1 1  -15  -17   31 f  113.872   17.862  193.287   45.095   0.0000   0.0000  193.287   45.095  ?   ?   113.872   17.862 0.000000 17.86183 
1 1 1  -15  -17   32 o   32.025   11.174   12.820   10.081   0.0000   0.0000   12.820   10.081  ?   ?    32.025   11.174 0.000000 11.17371 
1 1 1  -15  -17   33 o   20.643   8.9305   0.5145   7.7607   0.0000   0.0000   0.5145   7.7607  ?   ?    20.643   8.9305 0.000000 8.930495 
1 1 1  -15  -17   34 o   25.592   10.120   6.3157   8.7892   0.0000   0.0000   6.3157   8.7892  ?   ?    25.592   10.120 0.000000 10.11957 
1 1 1  -15  -17   35 o   9.1515   4.6366 -16.7825   4.9003   0.0000   0.0000 -16.7825   4.9003  ?   ?    9.1515   4.6366 0.000000 4.636564 
1 1 1  -15  -17   36 o   34.981   11.042   17.711   9.9009   0.0000   0.0000   17.711   9.9009  ?   ?    34.981   11.042 0.000000 11.04178 
1 1 1  -15  -17   37 o   14.325   6.8869  -8.0879   6.6187   0.0000   0.0000  -8.0879   6.6187  ?   ?    14.325   6.8869 0.000000 6.886939 
1 1 1  -15  -16    1 o  254.217   8.3315  742.296   48.489  765.533   67.235  717.112   69.994  257.941   11.399  249.556   12.272 8.385056 16.74931 
1 1 1  -15  -16    2 o  207.116   7.7622  492.847   36.790  494.957   50.452  490.451   53.763  207.347   10.650  206.331   11.411 1.015594 15.60841 
1 1 1  -15  -16    3 o  391.538   10.604  1761.82   95.088  1712.91  132.563  1813.66  136.470  385.545   15.027  396.738   15.032 -11.19232 21.25524 
1 1 1  -15  -16    4 o  376.419   10.450  1628.72   90.084   0.0000   0.0000  1628.72   90.084  ?   ?   376.419   10.450 0.000000 10.44955 
1 1 1  -15  -16    5 o  598.793   14.671  4129.02  201.383   0.0000   0.0000  4129.02  201.383  ?   ?   598.793   14.671 0.000000 14.67061 
1 1 1  -15  -16    6 o  648.590   22.616  4889.81  335.752   0.0000   0.0000  4889.81  335.752  ?   ?   648.590   22.616 0.000000 22.61591 
1 1 1  -15  -16    7 f  542.821   19.568  3419.84  243.108   0.0000   0.0000  3419.84  243.108  ?   ?   542.821   19.568 0.000000 19.56840 
1 1 1  -15  -16    8 o  169.520   11.261  332.259   43.515   0.0000   0.0000  332.259   43.515  ?   ?   169.520   11.261 0.000000 11.26120 
1 1 1  -15  -16    9 o  172.590   7.2474  342.736   28.611   0.0000   0.0000  342.736   28.611  ?   ?   172.590   7.2474 0.000000 7.247379 
1 1 1  -15  -16   10 o   73.734   7.2690   63.069   12.127   0.0000   0.0000   63.069   12.127  ?   ?    73.734   7.2690 0.000000 7.268964 
1 1 1  -15  -16   11 o  301.553   9.1192  1047.74   62.968   0.0000   0.0000  1047.74   62.968  ?   ?   301.553   9.1192 0.000000 9.119226 
1 1 1  -15  -16   12 o   59.176   10.035   41.476   13.128   0.0000   0.0000   41.476   13.128  ?   ?    59.176   10.035 0.000000 10.03531 
1 1 1  -15  -16   13 o   58.783   10.926   41.177   14.182   0.0000   0.0000   41.177   14.182  ?   ?    58.783   10.926 0.000000 10.92607 
1 1 1  -15  -16   14 o   75.113   7.4978   65.574   12.738   0.0000   0.0000   65.574   12.738  ?   ?    75.113   7.4978 0.000000 7.497803 
1 1 1  -15  -16   15 o  264.441   8.5052  807.107   51.493   0.0000   0.0000  807.107   51.493  ?   ?   264.441   8.5052 0.000000 8.505185 
1 1 1  -15  -16   17 o  249.253   8.1812  717.879   46.684   0.0000   0.0000  717.879   46.684  ?   ?   249.253   8.1812 0.000000 8.181153 
1 1 1  -15  -16   18 o  332.821   9.5061  1284.16   72.455   0.0000   0.0000  1284.16   72.455  ?   ?   332.821   9.5061 0.000000 9.506121 
1 1 1  -15  -16   19 o  219.425   7.9043  557.029   39.695   0.0000   0.0000  557.029   39.695  ?   ?   219.425   7.9043 0.000000 7.904349 
1 1 1  -15  -16   20 o   74.397   14.635   67.436   24.071   0.0000   0.0000   67.436   24.071  ?   ?    74.397   14.635 0.000000 14.63549 
1 1 1  -15  -16   21 o  145.287   12.180  249.086   40.193   0.0000   0.0000  249.086   40.193  ?   ?   145.287   12.180 0.000000 12.17981 
1 1 1  -15  -16   22 o  132.039   6.9837  202.069   21.064   0.0000   0.0000  202.069   21.064  ?   ?   132.039   6.9837 0.000000 6.983660 
1 1 1  -15  -16   23 o   93.947   7.1636  102.749   15.312   0.0000   0.0000  102.749   15.312  ?   ?    93.947   7.1636 0.000000 7.163584 
1 1 1  -15  -16   24 o  150.168   7.8963  262.784   27.087   0.0000   0.0000  262.784   27.087  ?   ?   150.168   7.8963 0.000000 7.896266 
1 1 1  -15  -16   25 o  108.370   10.362  139.627   25.428   0.0000   0.0000  139.627   25.428  ?   ?   108.370   10.362 0.000000 10.36154 
1 1 1  -15  -16   26 o  175.204   7.7906  359.566   31.212   0.0000   0.0000  359.566   31.212  ?   ?   175.204   7.7906 0.000000 7.790562 
1 1 1  -15  -16   27 o   90.388   8.5020   97.206   17.410   0.0000   0.0000   97.206   17.410  ?   ?    90.388   8.5020 0.000000 8.501962 
1 1 1  -15  -16   28 o  140.896   7.8348  235.256   25.206   0.0000   0.0000  235.256   25.206  ?   ?   140.896   7.8348 0.000000 7.834796 
1 1 1  -15  -16   29 o  146.713   7.6982  256.254   25.801   0.0000   0.0000  256.254   25.801  ?   ?   146.713   7.6982 0.000000 7.698175 
1 1 1  -15  -16   30 o   74.727   8.9430   68.491   15.016   0.0000   0.0000   68.491   15.016  ?   ?    74.727   8.9430 0.000000 8.943038 
1 1 1  -15  -16   31 o   92.168   8.2038  103.608   17.153   0.0000   0.0000  103.608   17.153  ?   ?    92.168   8.2038 0.000000 8.203754 
1 1 1  -15  -16   32 o  108.716   17.078  176.060   41.162   0.0000   0.0000  176.060   41.162  ?   ?   108.716   17.078 0.000000 17.07847 
1 1 1  -15  -16   33 o   42.985   11.697   25.440   11.831   0.0000   0.0000   25.440   11.831  ?   ?    42.985   11.697 0.000000 11.69694 
1 1 1  -15  -16   34 o   26.717   10.170   7.7221   8.6228   0.0000   0.0000   7.7221   8.6228  ?   ?    26.717   10.170 0.000000 10.17041 
1 1 1  -15  -16   35 o   21.943   9.3194   2.1262   8.1675   0.0000   0.0000   2.1262   8.1675  ?   ?    21.943   9.3194 0.000000 9.319418 
1 1 1  -15  -16   37 o   17.722   7.9827  -1.6748   6.8293   0.0000   0.0000  -1.6748   6.8293  ?   ?    17.722   7.9827 0.000000 7.982656 
1 1 1  -15  -15    1 o  197.492   7.6635  448.066   34.630  422.496   47.692  476.583   50.366  191.536   10.907  203.469   10.837 -11.93358 15.37514 
1 1 1  -15  -15    2 o  549.062   13.634  3464.31  171.614  3467.92  240.895  3460.60  244.543  548.334   19.194  547.698   19.508 0.6364746 27.36686 
1 1 1  -15  -15    3 o  597.945   14.570  4111.18  199.720  3941.80  280.435  4285.51  284.502  584.139   20.976  609.232   20.399 -25.09277 29.25964 
1 1 1  -15  -15    4 o  616.498   15.000  4372.58  211.996  4314.43  297.799  4432.34  301.858  610.877   21.298  619.179   21.298 -8.301025 30.11964 
1 1 1  -15  -15    5 o  505.341   12.950  2938.16  149.895   0.0000   0.0000  2938.16  149.895  ?   ?   505.341   12.950 0.000000 12.94973 
1 1 1  -15  -15    6 o  353.868   10.057  1439.62   81.504   0.0000   0.0000  1439.62   81.504  ?   ?   353.868   10.057 0.000000 10.05727 
1 1 1  -15  -15    7 o  679.061   23.525  5366.06  365.659   0.0000   0.0000  5366.06  365.659  ?   ?   679.061   23.525 0.000000 23.52473 
1 1 1  -15  -15    8 o  174.912   11.237  353.439   44.820   0.0000   0.0000  353.439   44.820  ?   ?   174.912   11.237 0.000000 11.23717 
1 1 1  -15  -15    9 o  209.076   11.662  504.970   55.674   0.0000   0.0000  504.970   55.674  ?   ?   209.076   11.662 0.000000 11.66206 
1 1 1  -15  -15   10 o  178.695   7.4163  367.454   30.315   0.0000   0.0000  367.454   30.315  ?   ?   178.695   7.4163 0.000000 7.416326 
1 1 1  -15  -15   11 o  184.860   7.3804  393.319   31.214   0.0000   0.0000  393.319   31.214  ?   ?   184.860   7.3804 0.000000 7.380417 
1 1 1  -15  -15   12 o  471.638   11.912  2570.57  128.690   0.0000   0.0000  2570.57  128.690  ?   ?   471.638   11.912 0.000000 11.91200 
1 1 1  -15  -15   13 o  248.652   10.953  715.183   62.281   0.0000   0.0000  715.183   62.281  ?   ?   248.652   10.953 0.000000 10.95298 
1 1 1  -15  -15   14 f  183.975   9.6320  391.440   40.482   0.0000   0.0000  391.440   40.482  ?   ?   183.975   9.6320 0.000000 9.631995 
1 1 1  -15  -15   16 o   51.142   9.3742   31.138   10.586   0.0000   0.0000   31.138   10.586  ?   ?    51.142   9.3742 0.000000 9.374185 
1 1 1  -15  -15   17 o  274.574   8.5294  871.088   53.623   0.0000   0.0000  871.088   53.623  ?   ?   274.574   8.5294 0.000000 8.529387 
1 1 1  -15  -15   18 o   81.546   13.414   79.629   24.204   0.0000   0.0000   79.629   24.204  ?   ?    81.546   13.414 0.000000 13.41375 
1 1 1  -15  -15   19 o  122.993   7.1725  175.049   20.135   0.0000   0.0000  175.049   20.135  ?   ?   122.993   7.1725 0.000000 7.172470 
1 1 1  -15  -15   20 o  119.719   7.1432  165.966   19.515   0.0000   0.0000  165.966   19.515  ?   ?   119.719   7.1432 0.000000 7.143219 
1 1 1  -15  -15   21 o  140.490   12.130  232.607   38.683   0.0000   0.0000  232.607   38.683  ?   ?   140.490   12.130 0.000000 12.12958 
1 1 1  -15  -15   22 o   60.089   16.352   44.598   23.121   0.0000   0.0000   44.598   23.121  ?   ?    60.089   16.352 0.000000 16.35176 
1 1 1  -15  -15   23 o   36.638   9.4883   16.220   8.0319   0.0000   0.0000   16.220   8.0319  ?   ?    36.638   9.4883 0.000000 9.488329 
1 1 1  -15  -15   24 o  185.611   7.4560  400.000   31.661   0.0000   0.0000  400.000   31.661  ?   ?   185.611   7.4560 0.000000 7.455986 
1 1 1  -15  -15   25 o  140.921   7.7601  231.668   24.973   0.0000   0.0000  231.668   24.973  ?   ?   140.921   7.7601 0.000000 7.760112 
1 1 1  -15  -15   26 o   52.195   14.238   34.238   17.505   0.0000   0.0000   34.238   17.505  ?   ?    52.195   14.238 0.000000 14.23802 
1 1 1  -15  -15   27 o   95.088   8.5101  107.230   18.355   0.0000   0.0000  107.230   18.355  ?   ?    95.088   8.5101 0.000000 8.510056 
1 1 1  -15  -15   28 o   62.685   10.387   48.353   14.404   0.0000   0.0000   48.353   14.404  ?   ?    62.685   10.387 0.000000 10.38658 
1 1 1  -15  -15   29 o  163.173   7.7118  316.012   28.766   0.0000   0.0000  316.012   28.766  ?   ?   163.173   7.7118 0.000000 7.711806 
1 1 1  -15  -15   30 o   28.435   10.725   7.9750   9.5360   0.0000   0.0000   7.9750   9.5360  ?   ?    28.435   10.725 0.000000 10.72478 
1 1 1  -15  -15   31 o   93.557   9.4899  108.304   20.072   0.0000   0.0000  108.304   20.072  ?   ?    93.557   9.4899 0.000000 9.489911 
1 1 1  -15  -15   32 f   91.989   8.2598  103.876   17.233   0.0000   0.0000  103.876   17.233  ?   ?    91.989   8.2598 0.000000 8.259844 
1 1 1  -15  -15   33 o   62.120   18.780   64.625   29.007   0.0000   0.0000   64.625   29.007  ?   ?    62.120   18.780 0.000000 18.78040 
1 1 1  -15  -15   34 o   35.530   10.664   16.937   9.3776   0.0000   0.0000   16.937   9.3776  ?   ?    35.530   10.664 0.000000 10.66424 
1 1 1  -15  -15   35 o   33.609   14.798   8.0313   22.133   0.0000   0.0000   8.0313   22.133  ?   ?    33.609   14.798 0.000000 14.79803 
1 1 1  -15  -15   36 o   25.257   9.9998   6.4485   8.5925   0.0000   0.0000   6.4485   8.5925  ?   ?    25.257   9.9998 0.000000 9.999808 
1 1 1  -15  -15   37 o   15.133   7.1583  -6.1452   6.5711   0.0000   0.0000  -6.1452   6.5711  ?   ?    15.133   7.1583 0.000000 7.158256 
1 1 1  -15  -14    1 o  820.651   19.199  7751.90  361.188  7277.78  509.238  8231.87  512.370  792.792   28.064  843.666   26.525 -50.87347 38.61547 
1 1 1  -15  -14    2 o  892.421   20.731  9176.67  424.124  8627.02  598.042  9732.84  601.577  862.211   30.304  916.450   28.669 -54.23877 41.71622 
1 1 1  -15  -14    3 o  293.987   8.9625  992.636   60.332  1020.07   83.770  963.064   86.966  297.768   12.298  289.234   13.150 8.533661 18.00503 
1 1 1  -15  -14    4 o  751.986   17.788  6511.74  306.650  6296.83  431.694  6730.63  435.670  737.228   25.582  762.421   24.960 -25.19318 35.74145 
1 1 1  -15  -14    5 o  300.854   9.0806  1039.83   62.556  1087.32   86.944  988.848   90.074  307.365   12.364  292.979   13.447 14.38608 18.26750 
1 1 1  -15  -14    6 f  772.230   18.064  6877.19  319.785   0.0000   0.0000  6877.19  319.785  ?   ?   772.230   18.064 0.000000 18.06394 
1 1 1  -15  -14    7 o  634.882   15.470  4644.51  225.152   0.0000   0.0000  4644.51  225.152  ?   ?   634.882   15.470 0.000000 15.46979 
1 1 1  -15  -14    8 f  450.094   16.946  2342.80  174.534   0.0000   0.0000  2342.80  174.534  ?   ?   450.094   16.946 0.000000 16.94551 
1 1 1  -15  -14    9 o  675.884   23.527  5332.22  363.980   0.0000   0.0000  5332.22  363.980  ?   ?   675.884   23.527 0.000000 23.52709 
1 1 1  -15  -14   10 o  450.668   17.059  2355.90  175.929   0.0000   0.0000  2355.90  175.929  ?   ?   450.668   17.059 0.000000 17.05948 
1 1 1  -15  -14   11 o  252.936   8.2029  736.167   47.501   0.0000   0.0000  736.167   47.501  ?   ?   252.936   8.2029 0.000000 8.202942 
1 1 1  -15  -14   12 o  384.058   10.559  1701.11   92.874   0.0000   0.0000  1701.11   92.874  ?   ?   384.058   10.559 0.000000 10.55865 
1 1 1  -15  -14   13 o   79.333   7.0316   72.901   12.656   0.0000   0.0000   72.901   12.656  ?   ?    79.333   7.0316 0.000000 7.031609 
1 1 1  -15  -14   15 o   26.509   10.643   3.7926   9.8675   0.0000   0.0000   3.7926   9.8675  ?   ?    26.509   10.643 0.000000 10.64263 
1 1 1  -15  -14   16 o  219.064   7.8574  553.445   39.395   0.0000   0.0000  553.445   39.395  ?   ?   219.064   7.8574 0.000000 7.857420 
1 1 1  -15  -14   17 o  191.073   7.3381  421.124   32.083   0.0000   0.0000  421.124   32.083  ?   ?   191.073   7.3381 0.000000 7.338086 
1 1 1  -15  -14   18 o  142.886   11.638  238.759   37.790   0.0000   0.0000  238.759   37.790  ?   ?   142.886   11.638 0.000000 11.63770 
1 1 1  -15  -14   19 o   44.168   10.578   23.541   10.569   0.0000   0.0000   23.541   10.569  ?   ?    44.168   10.578 0.000000 10.57766 
1 1 1  -15  -14   20 o  156.920   7.2963  284.720   26.175   0.0000   0.0000  284.720   26.175  ?   ?   156.920   7.2963 0.000000 7.296335 
1 1 1  -15  -14   21 o   96.171   6.9837  107.259   15.292   0.0000   0.0000  107.259   15.292  ?   ?    96.171   6.9837 0.000000 6.983708 
1 1 1  -15  -14   22 o   15.780   7.9001 -33.7627   12.087   0.0000   0.0000 -33.7627   12.087  ?   ?    15.780   7.9001 0.000000 7.900127 
1 1 1  -15  -14   23 o  213.796   12.719  540.144   62.054   0.0000   0.0000  540.144   62.054  ?   ?   213.796   12.719 0.000000 12.71863 
1 1 1  -15  -14   24 o  145.190   7.0512  244.470   23.399   0.0000   0.0000  244.470   23.399  ?   ?   145.190   7.0512 0.000000 7.051184 
1 1 1  -15  -14   25 o  150.814   7.1778  264.356   24.745   0.0000   0.0000  264.356   24.745  ?   ?   150.814   7.1778 0.000000 7.177782 
1 1 1  -15  -14   26 o  254.236   8.7144  757.290   50.715   0.0000   0.0000  757.290   50.715  ?   ?   254.236   8.7144 0.000000 8.714450 
1 1 1  -15  -14   27 o  104.243   10.146  130.046   23.940   0.0000   0.0000  130.046   23.940  ?   ?   104.243   10.146 0.000000 10.14619 
1 1 1  -15  -14   28 o  129.265   7.7407  197.130   22.833   0.0000   0.0000  197.130   22.833  ?   ?   129.265   7.7407 0.000000 7.740749 
1 1 1  -15  -14   29 f   68.328   9.0005   56.588   13.756   0.0000   0.0000   56.588   13.756  ?   ?    68.328   9.0005 0.000000 9.000523 
1 1 1  -15  -14   30 o   83.925   8.0967   84.705   15.384   0.0000   0.0000   84.705   15.384  ?   ?    83.925   8.0967 0.000000 8.096721 
1 1 1  -15  -14   31 o   75.491   8.4093   69.428   14.306   0.0000   0.0000   69.428   14.306  ?   ?    75.491   8.4093 0.000000 8.409276 
1 1 1  -15  -14   32 o   97.503   8.0234  115.775   17.775   0.0000   0.0000  115.775   17.775  ?   ?    97.503   8.0234 0.000000 8.023376 
1 1 1  -15  -14   33 o   64.053   18.081   65.535   27.705   0.0000   0.0000   65.535   27.705  ?   ?    64.053   18.081 0.000000 18.08126 
1 1 1  -15  -14   35 f   22.822   9.4353   3.3224   8.0343   0.0000   0.0000   3.3224   8.0343  ?   ?    22.822   9.4353 0.000000 9.435326 
1 1 1  -15  -14   36 o   39.471   10.443   21.539   9.5945   0.0000   0.0000   21.539   9.5945  ?   ?    39.471   10.443 0.000000 10.44324 
1 1 1  -15  -14   37 o   43.752   11.093   27.413   11.139   0.0000   0.0000   27.413   11.139  ?   ?    43.752   11.093 0.000000 11.09264 
1 1 1  -15  -14   38 o   32.662   10.472   14.951   8.8765   0.0000   0.0000   14.951   8.8765  ?   ?    32.662   10.472 0.000000 10.47186 
1 1 1  -15  -13    1 o  302.604   12.686  1053.19   87.811  1053.19   87.811   0.0000   0.0000  302.604   12.686  ?   ?  0.000000 12.68648 
1 1 1  -15  -13    2 o  803.843   18.876  7435.76  347.838  7142.99  490.435  7732.10  493.415  785.719   27.269  817.763   26.354 -32.04449 37.92317 
1 1 1  -15  -13    3 o  480.016   12.209  2647.50  134.244  2410.91  188.080  2893.21  191.670  457.389   17.972  501.293   16.702 -43.90384 24.53494 
1 1 1  -15  -13    4 o  400.073   10.735  1838.73   98.364  1738.11  137.443  1944.37  140.833  388.490   15.464  410.988   14.973 -22.49771 21.52461 
1 1 1  -15  -13    5 o  406.193   10.850  1895.79  100.938  1794.12  140.952  2002.80  144.614  394.624   15.612  417.035   15.152 -22.41183 21.75527 
1 1 1  -15  -13    6 o  402.038   10.829  1857.64   99.713  1856.64  139.148  1858.70  142.959  401.418   15.148  401.584   15.558 -0.1658020 21.71458 
1 1 1  -15  -13    7 o  398.589   15.515  1832.24  141.500   0.0000   0.0000  1832.24  141.500  ?   ?   398.589   15.515 0.000000 15.51539 
1 1 1  -15  -13    8 o  498.556   12.443  2859.24  142.214   0.0000   0.0000  2859.24  142.214  ?   ?   498.556   12.443 0.000000 12.44308 
1 1 1  -15  -13    9 o  453.435   17.049  2378.92  176.901   0.0000   0.0000  2378.92  176.901  ?   ?   453.435   17.049 0.000000 17.04865 
1 1 1  -15  -13   10 o  142.983   11.121  236.688   36.166   0.0000   0.0000  236.688   36.166  ?   ?   142.983   11.121 0.000000 11.12089 
1 1 1  -15  -13   11 o  440.465   16.798  2251.04  169.309   0.0000   0.0000  2251.04  169.309  ?   ?   440.465   16.798 0.000000 16.79833 
1 1 1  -15  -13   12 o  143.641   7.1547  237.620   23.486   0.0000   0.0000  237.620   23.486  ?   ?   143.641   7.1547 0.000000 7.154726 
1 1 1  -15  -13   13 o  120.514   11.374  169.033   31.053   0.0000   0.0000  169.033   31.053  ?   ?   120.514   11.374 0.000000 11.37449 
1 1 1  -15  -13   14 o  155.097   9.1487  278.019   32.384   0.0000   0.0000  278.019   32.384  ?   ?   155.097   9.1487 0.000000 9.148729 
1 1 1  -15  -13   15 o  501.016   17.810  2940.20  204.230   0.0000   0.0000  2940.20  204.230  ?   ?   501.016   17.810 0.000000 17.80985 
1 1 1  -15  -13   16 o  159.286   9.2341  293.594   33.574   0.0000   0.0000  293.594   33.574  ?   ?   159.286   9.2341 0.000000 9.234091 
1 1 1  -15  -13   17 o  131.569   7.1328  199.844   21.433   0.0000   0.0000  199.844   21.433  ?   ?   131.569   7.1328 0.000000 7.132772 
1 1 1  -15  -13   18 o  252.489   8.1444  736.090   47.079   0.0000   0.0000  736.090   47.079  ?   ?   252.489   8.1444 0.000000 8.144382 
1 1 1  -15  -13   19 o  169.749   7.2280  332.713   28.063   0.0000   0.0000  332.713   28.063  ?   ?   169.749   7.2280 0.000000 7.227969 
1 1 1  -15  -13   20 f  124.851   6.9466  180.230   19.804   0.0000   0.0000  180.230   19.804  ?   ?   124.851   6.9466 0.000000 6.946635 
1 1 1  -15  -13   21 o  181.305   7.2627  379.915   30.125   0.0000   0.0000  379.915   30.125  ?   ?   181.305   7.2627 0.000000 7.262723 
1 1 1  -15  -13   22 o  228.464   10.420  608.665   54.429   0.0000   0.0000  608.665   54.429  ?   ?   228.464   10.420 0.000000 10.41981 
1 1 1  -15  -13   23 o  209.467   12.597  517.386   60.208   0.0000   0.0000  517.386   60.208  ?   ?   209.467   12.597 0.000000 12.59656 
1 1 1  -15  -13   24 o   47.366   15.841   25.704   20.217   0.0000   0.0000   25.704   20.217  ?   ?    47.366   15.841 0.000000 15.84070 
1 1 1  -15  -13   25 o  245.320   8.0389  700.025   45.148   0.0000   0.0000  700.025   45.148  ?   ?   245.320   8.0389 0.000000 8.038918 
1 1 1  -15  -13   26 o   89.687   7.2931   94.045   14.866   0.0000   0.0000   94.045   14.866  ?   ?    89.687   7.2931 0.000000 7.293079 
1 1 1  -15  -13   27 o  100.716   8.2565  119.539   18.896   0.0000   0.0000  119.539   18.896  ?   ?   100.716   8.2565 0.000000 8.256507 
1 1 1  -15  -13   28 o  115.774   9.8838  160.671   25.982   0.0000   0.0000  160.671   25.982  ?   ?   115.774   9.8838 0.000000 9.883774 
1 1 1  -15  -13   29 o   70.203   9.2785   59.716   14.567   0.0000   0.0000   59.716   14.567  ?   ?    70.203   9.2785 0.000000 9.278471 
1 1 1  -15  -13   30 o  117.991   7.4872  165.403   20.147   0.0000   0.0000  165.403   20.147  ?   ?   117.991   7.4872 0.000000 7.487213 
1 1 1  -15  -13   31 o  173.355   7.8359  359.750   31.060   0.0000   0.0000  359.750   31.060  ?   ?   173.355   7.8359 0.000000 7.835930 
1 1 1  -15  -13   32 o   74.548   8.5713   68.272   14.382   0.0000   0.0000   68.272   14.382  ?   ?    74.548   8.5713 0.000000 8.571344 
1 1 1  -15  -13   33 o   59.901   18.911   58.291   29.041   0.0000   0.0000   58.291   29.041  ?   ?    59.901   18.911 0.000000 18.91108 
1 1 1  -15  -13   35 o   47.155   17.349   36.088   24.653   0.0000   0.0000   36.088   24.653  ?   ?    47.155   17.349 0.000000 17.34852 
1 1 1  -15  -13   36 o   43.273   10.200   25.422   9.9517   0.0000   0.0000   25.422   9.9517  ?   ?    43.273   10.200 0.000000 10.19965 
1 1 1  -15  -13   37 o   59.804   9.1103   47.106   12.096   0.0000   0.0000   47.106   12.096  ?   ?    59.804   9.1103 0.000000 9.110321 
1 1 1  -15  -13   38 o   94.526   9.3894  118.293   20.078   0.0000   0.0000  118.293   20.078  ?   ?    94.526   9.3894 0.000000 9.389388 
1 1 1  -15  -12    1 o  181.513   10.246  379.233   42.460  379.233   42.460   0.0000   0.0000  181.513   10.246  ?   ?  0.000000 10.24567 
1 1 1  -15  -12    2 o  484.671   17.447  2704.43  193.532  2704.43  193.532   0.0000   0.0000  484.671   17.447  ?   ?  0.000000 17.44678 
1 1 1  -15  -12    3 o  349.329   9.8266  1401.33   78.615  1268.49  109.636  1541.93  112.789  331.975   14.441  366.164   13.460 -34.18875 19.74066 
1 1 1  -15  -12    4 o  564.437   13.903  3660.19  179.901  3507.33  252.753  3817.16  256.119  551.482   20.026  575.453   19.443 -23.97131 27.91137 
1 1 1  -15  -12    5 o   64.140   9.3249   48.196   13.310   36.176   16.827   68.283   21.753   55.023   13.455   76.049   12.940 -21.02585 18.66763 
1 1 1  -15  -12    6 o  427.424   11.309  2099.51  110.718  2128.86  154.818  2068.78  158.403  429.883   15.736  423.683   16.339 6.200165 22.68504 
1 1 1  -15  -12    7 o  708.913   16.958  5789.08  275.590  5771.69  387.741  5806.83  391.775  705.703   24.002  707.793   24.181 -2.089783 34.07081 
1 1 1  -15  -12    8 o   63.623   9.0522   47.405   12.831   49.374   16.852   44.689   19.791   64.535   11.827   61.094   14.373 3.440475 18.61296 
1 1 1  -15  -12    9 o  394.241   10.835  1788.06   97.836   0.0000   0.0000  1788.06   97.836  ?   ?   394.241   10.835 0.000000 10.83547 
1 1 1  -15  -12   10 o  312.878   13.546  1130.27   96.930   0.0000   0.0000  1130.27   96.930  ?   ?   312.878   13.546 0.000000 13.54610 
1 1 1  -15  -12   11 o  286.062   13.001  945.451   85.033   0.0000   0.0000  945.451   85.033  ?   ?   286.062   13.001 0.000000 13.00064 
1 1 1  -15  -12   12 o  170.498   11.233  336.360   43.660   0.0000   0.0000  336.360   43.660  ?   ?   170.498   11.233 0.000000 11.23285 
1 1 1  -15  -12   13 o   90.024   8.8865   94.138   18.101   0.0000   0.0000   94.138   18.101  ?   ?    90.024   8.8865 0.000000 8.886465 
1 1 1  -15  -12   14 f   41.333   8.6583   20.396   7.9409   0.0000   0.0000   20.396   7.9409  ?   ?    41.333   8.6583 0.000000 8.658304 
1 1 1  -15  -12   15 o  472.696   12.000  2585.32  129.930   0.0000   0.0000  2585.32  129.930  ?   ?   472.696   12.000 0.000000 12.00000 
1 1 1  -15  -12   16 o  156.979   9.2084  285.057   32.992   0.0000   0.0000  285.057   32.992  ?   ?   156.979   9.2084 0.000000 9.208437 
1 1 1  -15  -12   17 o   83.304   9.3728   81.081   17.589   0.0000   0.0000   81.081   17.589  ?   ?    83.304   9.3728 0.000000 9.372831 
1 1 1  -15  -12   18 o  138.741   7.0630  222.187   22.390   0.0000   0.0000  222.187   22.390  ?   ?   138.741   7.0630 0.000000 7.062999 
1 1 1  -15  -12   19 o   83.359   7.0385   80.605   13.325   0.0000   0.0000   80.605   13.325  ?   ?    83.359   7.0385 0.000000 7.038515 
1 1 1  -15  -12   20 o   47.120   8.0499   26.337   8.3834   0.0000   0.0000   26.337   8.3834  ?   ?    47.120   8.0499 0.000000 8.049879 
1 1 1  -15  -12   22 o  193.748   7.5555  434.207   33.494   0.0000   0.0000  434.207   33.494  ?   ?   193.748   7.5555 0.000000 7.555506 
1 1 1  -15  -12   23 o  213.209   7.7512  526.447   37.822   0.0000   0.0000  526.447   37.822  ?   ?   213.209   7.7512 0.000000 7.751172 
1 1 1  -15  -12   24 o   81.750   15.204   81.869   27.444   0.0000   0.0000   81.869   27.444  ?   ?    81.750   15.204 0.000000 15.20353 
1 1 1  -15  -12   25 f   81.706   14.656   81.894   26.443   0.0000   0.0000   81.894   26.443  ?   ?    81.706   14.656 0.000000 14.65621 
1 1 1  -15  -12   26 o   87.252   7.1705   88.904   14.216   0.0000   0.0000   88.904   14.216  ?   ?    87.252   7.1705 0.000000 7.170501 
1 1 1  -15  -12   27 o  171.221   7.8164  342.813   30.600   0.0000   0.0000  342.813   30.600  ?   ?   171.221   7.8164 0.000000 7.816409 
1 1 1  -15  -12   28 o  117.256   7.8736  161.924   21.042   0.0000   0.0000  161.924   21.042  ?   ?   117.256   7.8736 0.000000 7.873582 
1 1 1  -15  -12   29 o  137.015   9.6922  225.318   30.247   0.0000   0.0000  225.318   30.247  ?   ?   137.015   9.6922 0.000000 9.692228 
1 1 1  -15  -12   30 o   97.553   7.7815  113.365   17.258   0.0000   0.0000  113.365   17.258  ?   ?    97.553   7.7815 0.000000 7.781513 
1 1 1  -15  -12   31 f   35.491   11.023   15.732   9.9086   0.0000   0.0000   15.732   9.9086  ?   ?    35.491   11.023 0.000000 11.02337 
1 1 1  -15  -12   32 o  124.605   7.6745  186.714   21.816   0.0000   0.0000  186.714   21.816  ?   ?   124.605   7.6745 0.000000 7.674503 
1 1 1  -15  -12   33 o   73.388   17.462   80.966   28.949   0.0000   0.0000   80.966   28.949  ?   ?    73.388   17.462 0.000000 17.46158 
1 1 1  -15  -12   34 o   25.192   10.131   5.0563   8.9567   0.0000   0.0000   5.0563   8.9567  ?   ?    25.192   10.131 0.000000 10.13065 
1 1 1  -15  -12   35 o   62.712   19.462   68.693   30.893   0.0000   0.0000   68.693   30.893  ?   ?    62.712   19.462 0.000000 19.46189 
1 1 1  -15  -12   36 o   36.216   15.894   12.114   25.341   0.0000   0.0000   12.114   25.341  ?   ?    36.216   15.894 0.000000 15.89378 
1 1 1  -15  -12   37 o   90.284   8.0577  103.324   16.502   0.0000   0.0000  103.324   16.502  ?   ?    90.284   8.0577 0.000000 8.057651 
1 1 1  -15  -12   38 o   18.387   8.5986  -6.1992   9.0139   0.0000   0.0000  -6.1992   9.0139  ?   ?    18.387   8.5986 0.000000 8.598646 
1 1 1  -15  -11    1 o  839.263   27.953  8139.90  537.058  8139.90  537.058   0.0000   0.0000  839.263   27.953  ?   ?  0.000000 27.95315 
1 1 1  -15  -11    2 o  682.099   23.185  5366.53  362.010  5366.53  362.010   0.0000   0.0000  682.099   23.185  ?   ?  0.000000 23.18494 
1 1 1  -15  -11    3 o  765.369   25.701  6767.20  450.306  6767.20  450.306   0.0000   0.0000  765.369   25.701  ?   ?  0.000000 25.70126 
1 1 1  -15  -11    4 o  313.220   9.2607  1126.57   66.423  1074.55   92.490  1181.97   95.452  305.602   13.233  320.559   13.016 -14.95724 18.56187 
1 1 1  -15  -11    5 o  197.305   7.6667  447.209   34.612  384.987   47.054  520.563   51.091  182.780   11.285  212.707   10.510 -29.92694 15.42106 
1 1 1  -15  -11    6 o  538.523   13.434  3332.36  165.848  3306.24  232.802  3359.28  236.328  535.415   18.997  539.675   19.133 -4.259827 26.96184 
1 1 1  -15  -11    7 o  111.178   7.3387  142.416   18.600  129.674   25.262  157.501   27.487  105.747   10.562  116.664   10.386 -10.91632 14.81281 
1 1 1  -15  -11    8 o  387.336   10.569  1724.51   93.758  1724.59  130.911  1724.43  134.344  386.826   14.790  386.752   15.182 0.7452393E-01 21.19515 
1 1 1  -15  -11    9 o  182.677   7.5727  383.653   31.644  358.272   43.198  413.043   46.484  176.242   10.743  189.280   10.757 -13.03732 15.20284 
1 1 1  -15  -11   10 f  224.767   7.9810  580.803   41.058   0.0000   0.0000  580.803   41.058  ?   ?   224.767   7.9810 0.000000 7.980956 
1 1 1  -15  -11   11 o  256.815   12.387  761.476   72.712   0.0000   0.0000  761.476   72.712  ?   ?   256.815   12.387 0.000000 12.38709 
1 1 1  -15  -11   13 o  492.044   12.517  2796.10  141.070   0.0000   0.0000  2796.10  141.070  ?   ?   492.044   12.517 0.000000 12.51653 
1 1 1  -15  -11   14 o   85.521   7.1468   84.633   13.883   0.0000   0.0000   84.633   13.883  ?   ?    85.521   7.1468 0.000000 7.146793 
1 1 1  -15  -11   15 o  300.294   9.0422  1039.44   62.176   0.0000   0.0000  1039.44   62.176  ?   ?   300.294   9.0422 0.000000 9.042170 
1 1 1  -15  -11   16 o  192.227   7.3156  425.619   32.179   0.0000   0.0000  425.619   32.179  ?   ?   192.227   7.3156 0.000000 7.315597 
1 1 1  -15  -11   17 o   33.279   11.475   11.629   10.618   0.0000   0.0000   11.629   10.618  ?   ?    33.279   11.475 0.000000 11.47539 
1 1 1  -15  -11   18 o  124.278   8.6688  179.006   24.543   0.0000   0.0000  179.006   24.543  ?   ?   124.278   8.6688 0.000000 8.668818 
1 1 1  -15  -11   19 o  338.818   9.6010  1328.48   74.498   0.0000   0.0000  1328.48   74.498  ?   ?   338.818   9.6010 0.000000 9.601004 
1 1 1  -15  -11   20 f   48.646   8.0373   28.018   8.6503   0.0000   0.0000   28.018   8.6503  ?   ?    48.646   8.0373 0.000000 8.037288 
1 1 1  -15  -11   21 o  239.411   8.1254  662.758   44.530   0.0000   0.0000  662.758   44.530  ?   ?   239.411   8.1254 0.000000 8.125360 
1 1 1  -15  -11   22 o  206.516   7.4104  492.882   35.026   0.0000   0.0000  492.882   35.026  ?   ?   206.516   7.4104 0.000000 7.410364 
1 1 1  -15  -11   23 o  205.276   9.9330  490.898   46.604   0.0000   0.0000  490.898   46.604  ?   ?   205.276   9.9330 0.000000 9.932959 
1 1 1  -15  -11   24 o  276.992   8.6614  890.930   54.931   0.0000   0.0000  890.930   54.931  ?   ?   276.992   8.6614 0.000000 8.661384 
1 1 1  -15  -11   25 o  115.070   12.741  158.078   33.046   0.0000   0.0000  158.078   33.046  ?   ?   115.070   12.741 0.000000 12.74050 
1 1 1  -15  -11   26 o  138.962   12.591  230.879   39.675   0.0000   0.0000  230.879   39.675  ?   ?   138.962   12.591 0.000000 12.59072 
1 1 1  -15  -11   27 o  209.406   7.8283  511.900   37.514   0.0000   0.0000  511.900   37.514  ?   ?   209.406   7.8283 0.000000 7.828279 
1 1 1  -15  -11   28 o  133.093   7.6300  207.828   23.182   0.0000   0.0000  207.828   23.182  ?   ?   133.093   7.6300 0.000000 7.629997 
1 1 1  -15  -11   29 o   57.721   12.958   42.334   16.725   0.0000   0.0000   42.334   16.725  ?   ?    57.721   12.958 0.000000 12.95822 
1 1 1  -15  -11   30 f   85.715   10.472   90.096   20.151   0.0000   0.0000   90.096   20.151  ?   ?    85.715   10.472 0.000000 10.47225 
1 1 1  -15  -11   31 f  107.379   7.5262  137.400   18.409   0.0000   0.0000  137.400   18.409  ?   ?   107.379   7.5262 0.000000 7.526187 
1 1 1  -15  -11   32 o   44.697   10.403   25.580   10.459   0.0000   0.0000   25.580   10.459  ?   ?    44.697   10.403 0.000000 10.40333 
1 1 1  -15  -11   33 o  139.273   9.3967  240.182   29.826   0.0000   0.0000  240.182   29.826  ?   ?   139.273   9.3967 0.000000 9.396656 
1 1 1  -15  -11   34 o   75.352   8.2817   70.180   14.070   0.0000   0.0000   70.180   14.070  ?   ?    75.352   8.2817 0.000000 8.281745 
1 1 1  -15  -11   35 o   47.548   17.374   35.241   24.659   0.0000   0.0000   35.241   24.659  ?   ?    47.548   17.374 0.000000 17.37412 
1 1 1  -15  -11   37 o   51.628   18.321   49.844   27.187   0.0000   0.0000   49.844   27.187  ?   ?    51.628   18.321 0.000000 18.32141 
1 1 1  -15  -11   38 o   28.484   10.857   9.6242   9.8353   0.0000   0.0000   9.6242   9.8353  ?   ?    28.484   10.857 0.000000 10.85738 
1 1 1  -15  -10    1 o  722.853   17.173  6004.46  284.582  5755.43  401.798  6255.13  403.125  706.294   24.854  736.530   23.907 -30.23529 34.48590 
1 1 1  -15  -10    2 o  362.509   14.200  1511.34  117.777  1511.34  117.777   0.0000   0.0000  362.509   14.200  ?   ?  0.000000 14.19989 
1 1 1  -15  -10    3 o  362.318   14.188  1509.90  117.621  1509.90  117.621   0.0000   0.0000  362.318   14.188  ?   ?  0.000000 14.18849 
1 1 1  -15  -10    4 o  160.234   9.9782  295.732   36.471  295.732   36.471   0.0000   0.0000  160.234   9.9782  ?   ?  0.000000 9.978186 
1 1 1  -15  -10    5 o  799.517   18.806  7356.37  344.681  7040.64  486.184  7675.42  488.731  780.002   27.232  814.730   26.201 -34.72821 37.78973 
1 1 1  -15  -10    6 o  581.749   14.255  3889.22  190.108  3670.09  267.224  4113.77  270.512  563.943   20.705  597.272   19.784 -33.32983 28.63759 
1 1 1  -15  -10    7 o  1103.21   25.424 14080.71  642.974 13554.00  907.544 14611.51  911.072  1076.32   36.835  1118.32   35.583 -41.99988 51.21510 
1 1 1  -15  -10    8 o  609.142   14.859  4269.08  207.498  4154.07  291.544  4387.14  295.387  599.342   21.253  616.023   20.947 -16.68085 29.84088 
1 1 1  -15  -10    9 o  915.621   21.436  9700.48  449.953  9635.20  634.304  9766.60  638.376  907.688   30.527  913.870   30.514 -6.182251 43.16244 
1 1 1  -15  -10   10 o  425.679   11.301  2085.09  110.181  2049.14  153.913  2122.87  157.799  421.174   15.970  428.671   16.086 -7.496796 22.66719 
1 1 1  -15  -10   12 o  206.625   11.577  493.221   54.619   0.0000   0.0000  493.221   54.619  ?   ?   206.625   11.577 0.000000 11.57719 
1 1 1  -15  -10   13 o  588.805   21.049  4052.04  283.663   0.0000   0.0000  4052.04  283.663  ?   ?   588.805   21.049 0.000000 21.04897 
1 1 1  -15  -10   14 o  509.353   13.229  3000.72  154.343   0.0000   0.0000  3000.72  154.343  ?   ?   509.353   13.229 0.000000 13.22933 
1 1 1  -15  -10   15 o  125.013   6.9813  180.167   19.928   0.0000   0.0000  180.167   19.928  ?   ?   125.013   6.9813 0.000000 6.981301 
1 1 1  -15  -10   16 o  119.426   6.7686  164.464   18.455   0.0000   0.0000  164.464   18.455  ?   ?   119.426   6.7686 0.000000 6.768632 
1 1 1  -15  -10   17 o  406.177   10.929  1908.16  101.672   0.0000   0.0000  1908.16  101.672  ?   ?   406.177   10.929 0.000000 10.92899 
1 1 1  -15  -10   18 o  217.035   10.222  545.629   50.714   0.0000   0.0000  545.629   50.714  ?   ?   217.035   10.222 0.000000 10.22172 
1 1 1  -15  -10   19 o  127.447   8.6974  188.314   25.259   0.0000   0.0000  188.314   25.259  ?   ?   127.447   8.6974 0.000000 8.697448 
1 1 1  -15  -10   20 o  323.189   9.4302  1209.01   69.793   0.0000   0.0000  1209.01   69.793  ?   ?   323.189   9.4302 0.000000 9.430202 
1 1 1  -15  -10   21 o  210.551   7.6027  512.054   36.636   0.0000   0.0000  512.054   36.636  ?   ?   210.551   7.6027 0.000000 7.602740 
1 1 1  -15  -10   22 o  280.080   8.6628  908.158   55.555   0.0000   0.0000  908.158   55.555  ?   ?   280.080   8.6628 0.000000 8.662846 
1 1 1  -15  -10   23 o  103.624   6.9462  124.432   16.406   0.0000   0.0000  124.432   16.406  ?   ?   103.624   6.9462 0.000000 6.946250 
1 1 1  -15  -10   24 o   84.812   7.1200   83.664   13.716   0.0000   0.0000   83.664   13.716  ?   ?    84.812   7.1200 0.000000 7.119995 
1 1 1  -15  -10   25 o  154.463   7.0463  276.424   24.885   0.0000   0.0000  276.424   24.885  ?   ?   154.463   7.0463 0.000000 7.046339 
1 1 1  -15  -10   26 f   27.486   12.628 -12.2662   18.184   0.0000   0.0000 -12.2662   18.184  ?   ?    27.486   12.628 0.000000 12.62780 
1 1 1  -15  -10   27 o   87.918   15.146   96.112   29.425   0.0000   0.0000   96.112   29.425  ?   ?    87.918   15.146 0.000000 15.14634 
1 1 1  -15  -10   28 f  144.976   7.2637  245.717   24.064   0.0000   0.0000  245.717   24.064  ?   ?   144.976   7.2637 0.000000 7.263724 
1 1 1  -15  -10   29 o  105.547   7.7804  131.499   18.693   0.0000   0.0000  131.499   18.693  ?   ?   105.547   7.7804 0.000000 7.780421 
1 1 1  -15  -10   30 o  127.163   9.5956  194.745   27.766   0.0000   0.0000  194.745   27.766  ?   ?   127.163   9.5956 0.000000 9.595627 
1 1 1  -15  -10   31 o   53.491   11.089   36.249   13.151   0.0000   0.0000   36.249   13.151  ?   ?    53.491   11.089 0.000000 11.08927 
1 1 1  -15  -10   33 o   64.285   8.8177   51.143   12.653   0.0000   0.0000   51.143   12.653  ?   ?    64.285   8.8177 0.000000 8.817732 
1 1 1  -15  -10   34 o   36.337   10.777   17.248   9.6213   0.0000   0.0000   17.248   9.6213  ?   ?    36.337   10.777 0.000000 10.77699 
1 1 1  -15  -10   35 o   58.449   9.1486   43.305   11.857   0.0000   0.0000   43.305   11.857  ?   ?    58.449   9.1486 0.000000 9.148619 
1 1 1  -15  -10   36 o   36.506   10.206   17.790   8.8720   0.0000   0.0000   17.790   8.8720  ?   ?    36.506   10.206 0.000000 10.20612 
1 1 1  -15  -10   37 f   58.519   19.495   65.578   30.626   0.0000   0.0000   65.578   30.626  ?   ?    58.519   19.495 0.000000 19.49493 
1 1 1  -15  -10   38 o   27.706   13.072  -9.6405   21.649   0.0000   0.0000  -9.6405   21.649  ?   ?    27.706   13.072 0.000000 13.07167 
1 1 1  -15   -9    1 o  293.783   8.8771  990.830   59.717  945.208   83.953  1037.56   84.962  286.685   12.806  300.423   12.363 -13.73715 17.80020 
1 1 1  -15   -9    2 o  905.820   29.998  9487.80  622.065  9487.80  622.065   0.0000   0.0000  905.820   29.998  ?   ?  0.000000 29.99812 
1 1 1  -15   -9    3 o  430.507   15.994  2132.23  157.568  2132.23  157.568   0.0000   0.0000  430.507   15.994  ?   ?  0.000000 15.99354 
1 1 1  -15   -9    4 o  769.099   25.822  6831.67  454.620  6831.67  454.620   0.0000   0.0000  769.099   25.822  ?   ?  0.000000 25.82163 
1 1 1  -15   -9    5 o  243.833   8.1955  682.738   45.745  661.788   63.674  705.086   65.765  239.832   11.616  247.571   11.620 -7.738785 16.43018 
1 1 1  -15   -9    6 o  552.173   13.688  3502.58  173.271  3339.89  243.792  3668.67  246.312  538.183   19.794  564.203   19.071 -26.01996 27.48643 
1 1 1  -15   -9    7 o  487.773   12.396  2734.54  138.498  2476.01  194.231  3001.96  197.543  463.367   18.321  510.501   16.903 -47.13339 24.92739 
1 1 1  -15   -9    8 o  914.082   21.279  9645.70  445.909  9192.33  628.860 10104.16  632.375  888.329   30.927  932.000   29.635 -43.67108 42.83420 
1 1 1  -15   -9    9 o  196.783   7.7840  445.065   35.046  444.806   47.705  445.368   51.654  196.496   10.630  196.535   11.515 -0.3848267E-01 15.67152 
1 1 1  -15   -9   10 o  166.578   10.217  320.022   38.829  320.022   38.829   0.0000   0.0000  166.578   10.217  ?   ?  0.000000 10.21714 
1 1 1  -15   -9   11 o  112.249   7.5328  145.302   19.272  134.540   25.484  159.678   29.454  107.673   10.456  117.309   11.084 -9.636162 15.23722 
1 1 1  -15   -9   12 o  379.607   10.413  1658.96   90.530   0.0000   0.0000  1658.96   90.530  ?   ?   379.607   10.413 0.000000 10.41281 
1 1 1  -15   -9   13 o  177.292   11.245  363.513   45.468   0.0000   0.0000  363.513   45.468  ?   ?   177.292   11.245 0.000000 11.24510 
1 1 1  -15   -9   14 o  240.923   12.201  671.499   67.167   0.0000   0.0000  671.499   67.167  ?   ?   240.923   12.201 0.000000 12.20101 
1 1 1  -15   -9   15 o  322.419   9.4099  1198.06   69.477   0.0000   0.0000  1198.06   69.477  ?   ?   322.419   9.4099 0.000000 9.409945 
1 1 1  -15   -9   16 o  221.521   7.8771  565.222   39.938   0.0000   0.0000  565.222   39.938  ?   ?   221.521   7.8771 0.000000 7.877069 
1 1 1  -15   -9   17 o  274.889   8.3203  870.896   52.372   0.0000   0.0000  870.896   52.372  ?   ?   274.889   8.3203 0.000000 8.320314 
1 1 1  -15   -9   18 o  322.200   9.3804  1198.96   69.212   0.0000   0.0000  1198.96   69.212  ?   ?   322.200   9.3804 0.000000 9.380409 
1 1 1  -15   -9   19 o  182.550   9.5339  386.022   39.760   0.0000   0.0000  386.022   39.760  ?   ?   182.550   9.5339 0.000000 9.533946 
1 1 1  -15   -9   20 o   66.389   8.7133   51.742   12.941   0.0000   0.0000   51.742   12.941  ?   ?    66.389   8.7133 0.000000 8.713289 
1 1 1  -15   -9   21 o  247.399   8.2493  707.418   46.721   0.0000   0.0000  707.418   46.721  ?   ?   247.399   8.2493 0.000000 8.249349 
1 1 1  -15   -9   22 o  275.186   8.5445  876.153   53.837   0.0000   0.0000  876.153   53.837  ?   ?   275.186   8.5445 0.000000 8.544467 
1 1 1  -15   -9   23 o  204.167   7.6361  482.073   35.677   0.0000   0.0000  482.073   35.677  ?   ?   204.167   7.6361 0.000000 7.636116 
1 1 1  -15   -9   24 o  132.039   6.9172  201.790   20.865   0.0000   0.0000  201.790   20.865  ?   ?   132.039   6.9172 0.000000 6.917160 
1 1 1  -15   -9   25 o  145.253   7.2115  244.528   23.938   0.0000   0.0000  244.528   23.938  ?   ?   145.253   7.2115 0.000000 7.211485 
1 1 1  -15   -9   26 o  242.954   8.1354  686.386   45.247   0.0000   0.0000  686.386   45.247  ?   ?   242.954   8.1354 0.000000 8.135370 
1 1 1  -15   -9   27 o   84.482   14.210   87.912   26.545   0.0000   0.0000   87.912   26.545  ?   ?    84.482   14.210 0.000000 14.21030 
1 1 1  -15   -9   28 o   52.295   15.782   34.433   20.497   0.0000   0.0000   34.433   20.497  ?   ?    52.295   15.782 0.000000 15.78176 
1 1 1  -15   -9   29 o  113.354   6.9923  150.626   18.082   0.0000   0.0000  150.626   18.082  ?   ?   113.354   6.9923 0.000000 6.992332 
1 1 1  -15   -9   30 o   67.198   9.3627   54.793   14.032   0.0000   0.0000   54.793   14.032  ?   ?    67.198   9.3627 0.000000 9.362657 
1 1 1  -15   -9   32 o   44.701   11.534   25.833   11.898   0.0000   0.0000   25.833   11.898  ?   ?    44.701   11.534 0.000000 11.53378 
1 1 1  -15   -9   33 o   76.439   8.3648   71.361   14.419   0.0000   0.0000   71.361   14.419  ?   ?    76.439   8.3648 0.000000 8.364780 
1 1 1  -15   -9   34 o   61.420   8.9707   47.150   12.258   0.0000   0.0000   47.150   12.258  ?   ?    61.420   8.9707 0.000000 8.970721 
1 1 1  -15   -9   35 f   53.092   9.4922   35.997   11.129   0.0000   0.0000   35.997   11.129  ?   ?    53.092   9.4922 0.000000 9.492188 
1 1 1  -15   -9   36 o   22.803   9.8314   1.1132   9.3425   0.0000   0.0000   1.1132   9.3425  ?   ?    22.803   9.8314 0.000000 9.831352 
1 1 1  -15   -9   37 o   18.783   8.7063  -5.4993   8.9241   0.0000   0.0000  -5.4993   8.9241  ?   ?    18.783   8.7063 0.000000 8.706312 
1 1 1  -15   -9   38 o   47.098   18.142   40.246   27.655   0.0000   0.0000   40.246   27.655  ?   ?    47.098   18.142 0.000000 18.14197 
1 1 1  -15   -8    1 o  384.452   10.465  1696.88   92.146  1711.98  129.906  1681.58  130.725  385.860   14.713  382.394   14.941 3.465179 20.96916 
1 1 1  -15   -8    2 o  1161.02   26.703 15541.46  710.721 16070.53  1004.61 15011.33  1005.61  1176.79   37.286  1136.79   38.644 39.99988 53.69957 
1 1 1  -15   -8    3 o  206.409   10.718  490.147   50.543  490.147   50.543   0.0000   0.0000  206.409   10.718  ?   ?  0.000000 10.71817 
1 1 1  -15   -8    4 o  398.316   15.151  1825.05  138.095  1825.05  138.095   0.0000   0.0000  398.316   15.151  ?   ?  0.000000 15.15104 
1 1 1  -15   -8    5 o  739.878   24.951  6321.13  422.598  6321.13  422.598   0.0000   0.0000  739.878   24.951  ?   ?  0.000000 24.95113 
1 1 1  -15   -8    6 o  328.718   9.5278  1240.86   71.723  1199.82  100.457  1283.54  102.434  322.916   13.601  334.028   13.404 -11.11261 19.09601 
1 1 1  -15   -8    7 o  1145.78   26.414 15182.13  693.797 14937.27  980.045 15428.13  982.314  1130.64   37.865  1149.39   37.330 -18.75220 53.17225 
1 1 1  -15   -8    8 o  827.807   19.373  7898.53  367.634  7225.68  518.361  8579.50  521.481  788.643   28.720  860.291   26.473 -71.64819 39.05968 
1 1 1  -15   -8    9 o  455.267   16.693  2390.76  173.925  2390.76  173.925   0.0000   0.0000  455.267   16.693  ?   ?  0.000000 16.69293 
1 1 1  -15   -8   10 o  714.792   17.137  5894.11  280.816  5896.35  395.310  5891.84  398.984  712.251   24.246  711.881   24.485 0.3698730 34.45820 
1 1 1  -15   -8   11 o  569.195   14.107  3733.26  184.076  3647.82  258.330  3821.39  262.362  560.765   20.128  574.020   19.968 -13.25586 28.35246 
1 1 1  -15   -8   12 o  588.876   14.656  4002.02  197.858   0.0000   0.0000  4002.02  197.858  ?   ?   588.876   14.656 0.000000 14.65648 
1 1 1  -15   -8   13 o  498.408   12.690  2866.38  144.878   0.0000   0.0000  2866.38  144.878  ?   ?   498.408   12.690 0.000000 12.69028 
1 1 1  -15   -8   14 o  311.448   13.649  1122.94   97.211   0.0000   0.0000  1122.94   97.211  ?   ?   311.448   13.649 0.000000 13.64855 
1 1 1  -15   -8   15 o  149.392   11.113  258.788   37.787   0.0000   0.0000  258.788   37.787  ?   ?   149.392   11.113 0.000000 11.11328 
1 1 1  -15   -8   16 o   17.170   7.5145  -1.3383   5.6297   0.0000   0.0000  -1.3383   5.6297  ?   ?    17.170   7.5145 0.000000 7.514535 
1 1 1  -15   -8   17 o  338.605   9.5753  1322.87   74.252   0.0000   0.0000  1322.87   74.252  ?   ?   338.605   9.5753 0.000000 9.575326 
1 1 1  -15   -8   18 o  121.754   6.8122  171.026   18.938   0.0000   0.0000  171.026   18.938  ?   ?   121.754   6.8122 0.000000 6.812157 
1 1 1  -15   -8   19 o  163.849   7.2301  309.659   27.090   0.0000   0.0000  309.659   27.090  ?   ?   163.849   7.2301 0.000000 7.230058 
1 1 1  -15   -8   20 o  189.199   9.6577  414.922   41.750   0.0000   0.0000  414.922   41.750  ?   ?   189.199   9.6577 0.000000 9.657724 
1 1 1  -15   -8   21 o  267.850   11.361  834.675   69.602   0.0000   0.0000  834.675   69.602  ?   ?   267.850   11.361 0.000000 11.36114 
1 1 1  -15   -8   22 o  136.677   7.0626  215.874   22.054   0.0000   0.0000  215.874   22.054  ?   ?   136.677   7.0626 0.000000 7.062630 
1 1 1  -15   -8   23 o  165.275   7.3176  315.799   27.657   0.0000   0.0000  315.799   27.657  ?   ?   165.275   7.3176 0.000000 7.317649 
1 1 1  -15   -8   24 o  244.216   8.1282  690.806   45.443   0.0000   0.0000  690.806   45.443  ?   ?   244.216   8.1282 0.000000 8.128222 
1 1 1  -15   -8   25 o  280.212   8.7036  911.797   55.841   0.0000   0.0000  911.797   55.841  ?   ?   280.212   8.7036 0.000000 8.703566 
1 1 1  -15   -8   26 o   97.172   7.0010  109.811   15.491   0.0000   0.0000  109.811   15.491  ?   ?    97.172   7.0010 0.000000 7.001016 
1 1 1  -15   -8   27 o  138.951   6.9664  224.433   22.120   0.0000   0.0000  224.433   22.120  ?   ?   138.951   6.9664 0.000000 6.966448 
1 1 1  -15   -8   28 o  171.410   12.725  354.954   49.645   0.0000   0.0000  354.954   49.645  ?   ?   171.410   12.725 0.000000 12.72465 
1 1 1  -15   -8   29 o   82.701   14.391   86.331   26.293   0.0000   0.0000   86.331   26.293  ?   ?    82.701   14.391 0.000000 14.39113 
1 1 1  -15   -8   30 o   74.161   15.241   71.594   25.044   0.0000   0.0000   71.594   25.044  ?   ?    74.161   15.241 0.000000 15.24095 
1 1 1  -15   -8   31 o   75.490   8.7254   68.795   14.822   0.0000   0.0000   68.795   14.822  ?   ?    75.490   8.7254 0.000000 8.725434 
1 1 1  -15   -8   32 o   18.091   8.5079  -8.7501   9.0395   0.0000   0.0000  -8.7501   9.0395  ?   ?    18.091   8.5079 0.000000 8.507929 
1 1 1  -15   -8   33 o   23.805   9.9829   2.2323   9.1816   0.0000   0.0000   2.2323   9.1816  ?   ?    23.805   9.9829 0.000000 9.982900 
1 1 1  -15   -8   34 o  139.215   7.5416  233.817   23.979   0.0000   0.0000  233.817   23.979  ?   ?   139.215   7.5416 0.000000 7.541579 
1 1 1  -15   -8   35 o   62.194   8.7832   48.331   12.175   0.0000   0.0000   48.331   12.175  ?   ?    62.194   8.7832 0.000000 8.783175 
1 1 1  -15   -8   36 o   77.602   8.8041   75.689   15.386   0.0000   0.0000   75.689   15.386  ?   ?    77.602   8.8041 0.000000 8.804088 
1 1 1  -15   -8   37 o   59.641   10.258   47.071   13.520   0.0000   0.0000   47.071   13.520  ?   ?    59.641   10.258 0.000000 10.25806 
1 1 1  -15   -8   38 o   22.917   9.7860   2.0943   9.0919   0.0000   0.0000   2.0943   9.0919  ?   ?    22.917   9.7860 0.000000 9.785996 
1 1 1  -15   -7    1 o  711.969   16.986  5823.04  277.236  6062.18  391.769  5583.17  392.372  725.321   23.593  695.876   24.635 29.44562 34.11014 
1 1 1  -15   -7    2 o  234.089   8.0049  629.154   42.894  589.482   60.226  669.992   61.105  226.358   11.645  241.398   11.071 -15.04068 16.06829 
1 1 1  -15   -7    3 o  808.662   19.022  7518.24  352.629  7516.15  498.153  7520.33  499.235  806.879   26.969  807.093   27.021 -0.2136230 38.17648 
1 1 1  -15   -7    4 o  392.082   14.989  1768.17  134.480  1768.17  134.480   0.0000   0.0000  392.082   14.989  ?   ?  0.000000 14.98934 
1 1 1  -15   -7    5 o   89.330   9.5159   92.582   19.187   92.582   19.187   0.0000   0.0000   89.330   9.5159  ?   ?  0.000000 9.515908 
1 1 1  -15   -7    6 o  360.696   14.199  1496.79  117.180  1496.79  117.180   0.0000   0.0000  360.696   14.199  ?   ?  0.000000 14.19915 
1 1 1  -15   -7    7 o  500.787   12.702  2882.10  145.706  2739.58  205.142  3027.20  206.990  487.536   18.388  512.633   17.640 -25.09738 25.48074 
1 1 1  -15   -7    8 o  167.357   10.174  322.691   38.848  322.691   38.848   0.0000   0.0000  167.357   10.174  ?   ?  0.000000 10.17369 
1 1 1  -15   -7    9 o  1094.35   25.371 13877.55  636.478 13875.44  898.712 13879.68  901.526  1087.69   36.093  1087.78   36.203 -0.9069824E-01 51.12080 
1 1 1  -15   -7   10 o  398.861   10.816  1829.32   98.803  1775.63  138.088  1885.64  141.428  392.320   15.384  404.325   15.286 -12.00485 21.68664 
1 1 1  -15   -7   11 f  236.959   12.069  647.644   65.347   0.0000   0.0000  647.644   65.347  ?   ?   236.959   12.069 0.000000 12.06938 
1 1 1  -15   -7   12 o  157.400   7.5163  285.109   27.043  290.752   36.432  278.184   40.358  158.706   10.065  155.062   11.434 3.644043 15.23292 
1 1 1  -15   -7   13 o  695.374   24.225  5666.32  385.581   0.0000   0.0000  5666.32  385.581  ?   ?   695.374   24.225 0.000000 24.22486 
1 1 1  -15   -7   14 f  144.028   7.2072  238.882   23.721   0.0000   0.0000  238.882   23.721  ?   ?   144.028   7.2072 0.000000 7.207197 
1 1 1  -15   -7   15 o   77.280   12.424   70.663   21.264   0.0000   0.0000   70.663   21.264  ?   ?    77.280   12.424 0.000000 12.42373 
1 1 1  -15   -7   16 o  213.193   11.810  526.484   57.492   0.0000   0.0000  526.484   57.492  ?   ?   213.193   11.810 0.000000 11.80954 
1 1 1  -15   -7   17 o  149.778   7.0969  258.502   24.298   0.0000   0.0000  258.502   24.298  ?   ?   149.778   7.0969 0.000000 7.096908 
1 1 1  -15   -7   18 o  235.037   7.9466  636.759   42.756   0.0000   0.0000  636.759   42.756  ?   ?   235.037   7.9466 0.000000 7.946612 
1 1 1  -15   -7   19 o   98.060   6.8107  111.158   15.215   0.0000   0.0000  111.158   15.215  ?   ?    98.060   6.8107 0.000000 6.810719 
1 1 1  -15   -7   20 o  203.381   7.6256  477.268   35.491   0.0000   0.0000  477.268   35.491  ?   ?   203.381   7.6256 0.000000 7.625577 
1 1 1  -15   -7   21 o  218.471   10.250  553.966   51.193   0.0000   0.0000  553.966   51.193  ?   ?   218.471   10.250 0.000000 10.25023 
1 1 1  -15   -7   22 o   77.732   8.5318   70.617   14.954   0.0000   0.0000   70.617   14.954  ?   ?    77.732   8.5318 0.000000 8.531799 
1 1 1  -15   -7   23 o  168.575   7.4736  328.556   28.810   0.0000   0.0000  328.556   28.810  ?   ?   168.575   7.4736 0.000000 7.473579 
1 1 1  -15   -7   24 o  355.152   9.9601  1466.63   81.012   0.0000   0.0000  1466.63   81.012  ?   ?   355.152   9.9601 0.000000 9.960108 
1 1 1  -15   -7   25 o   67.279   7.4325   52.946   11.272   0.0000   0.0000   52.946   11.272  ?   ?    67.279   7.4325 0.000000 7.432458 
1 1 1  -15   -7   26 o   77.147   7.3154   69.502   12.783   0.0000   0.0000   69.502   12.783  ?   ?    77.147   7.3154 0.000000 7.315391 
1 1 1  -15   -7   27 o  149.210   7.1300  258.774   24.318   0.0000   0.0000  258.774   24.318  ?   ?   149.210   7.1300 0.000000 7.130025 
1 1 1  -15   -7   29 o   89.580   13.906  100.196   27.631   0.0000   0.0000  100.196   27.631  ?   ?    89.580   13.906 0.000000 13.90588 
1 1 1  -15   -7   31 o   30.491   9.2007   11.275   6.9668   0.0000   0.0000   11.275   6.9668  ?   ?    30.491   9.2007 0.000000 9.200722 
1 1 1  -15   -7   32 o   55.388   9.0781   37.763   11.128   0.0000   0.0000   37.763   11.128  ?   ?    55.388   9.0781 0.000000 9.078072 
1 1 1  -15   -7   33 o   71.348   9.6719   63.222   15.413   0.0000   0.0000   63.222   15.413  ?   ?    71.348   9.6719 0.000000 9.671853 
1 1 1  -15   -7   34 o   87.427   9.3322   94.880   18.415   0.0000   0.0000   94.880   18.415  ?   ?    87.427   9.3322 0.000000 9.332163 
1 1 1  -15   -7   35 o   78.637   8.2721   76.036   14.689   0.0000   0.0000   76.036   14.689  ?   ?    78.637   8.2721 0.000000 8.272137 
1 1 1  -15   -7   36 o   37.655   11.270   18.991   10.484   0.0000   0.0000   18.991   10.484  ?   ?    37.655   11.270 0.000000 11.26968 
1 1 1  -15   -7   37 o   36.450   12.090   18.162   11.781   0.0000   0.0000   18.162   11.781  ?   ?    36.450   12.090 0.000000 12.08985 
1 1 1  -15   -7   38 o   44.898   11.470   28.036   11.847   0.0000   0.0000   28.036   11.847  ?   ?    44.898   11.470 0.000000 11.46979 
1 1 1  -15   -6    1 o  438.628   11.484  2208.94  115.376  2268.95  163.007  2148.69  163.324  444.204   16.034  432.213   16.514 11.99139 23.01735 
1 1 1  -15   -6    2 o  498.057   12.644  2848.66  144.248  2983.34  203.710  2713.21  204.287  509.277   17.474  485.551   18.386 23.72556 25.36547 
1 1 1  -15   -6    3 o  761.407   18.024  6662.61  314.609  6651.33  444.475  6673.94  445.374  759.331   25.570  760.620   25.579 -1.289185 36.16779 
1 1 1  -15   -6    4 o  478.075   12.246  2624.87  134.097  2579.58  189.081  2670.70  190.208  473.452   17.451  481.775   17.250 -8.322266 24.53757 
1 1 1  -15   -6    5 o  185.292   10.414  395.174   44.058  395.174   44.058   0.0000   0.0000  185.292   10.414  ?   ?  0.000000 10.41394 
1 1 1  -15   -6    6 o  265.573   11.973  811.258   72.707  811.258   72.707   0.0000   0.0000  265.573   11.973  ?   ?  0.000000 11.97324 
1 1 1  -15   -6    7 o  384.809   14.842  1704.22  130.680  1704.22  130.680   0.0000   0.0000  384.809   14.842  ?   ?  0.000000 14.84158 
1 1 1  -15   -6    8 o  574.666   14.199  3795.75  187.061  3815.37  263.660  3775.86  265.436  575.024   20.032  571.989   20.275 3.034790 28.50185 
1 1 1  -15   -6    9 o  368.253   10.247  1558.27   86.419  1487.30  121.159  1631.78  123.299  359.279   14.742  376.407   14.315 -17.12805 20.54848 
1 1 1  -15   -6   10 o  217.238   11.527  543.893   57.198   0.0000   0.0000  543.893   57.198  ?   ?   217.238   11.527 0.000000 11.52662 
1 1 1  -15   -6   11 o  440.366   11.593  2231.68  116.935  2164.13  163.837  2301.81  166.948  432.750   16.545  446.366   16.343 -13.61621 23.25583 
1 1 1  -15   -6   12 o  244.128   8.3833  685.353   46.847  658.365   64.281  715.924   68.416  238.887   11.774  249.102   12.016 -10.21548 16.82325 
1 1 1  -15   -6   13 o  237.861   8.3043  650.859   45.213  623.951   62.269  680.864   65.754  232.465   11.722  242.843   11.847 -10.37775 16.66646 
1 1 1  -15   -6   14 o   84.782   7.0910   83.133   13.656   0.0000   0.0000   83.133   13.656  ?   ?    84.782   7.0910 0.000000 7.091001 
1 1 1  -15   -6   15 o  219.372   7.7953  553.869   39.140   0.0000   0.0000  553.869   39.140  ?   ?   219.372   7.7953 0.000000 7.795263 
1 1 1  -15   -6   16 o  152.184   11.127  268.589   38.551   0.0000   0.0000  268.589   38.551  ?   ?   152.184   11.127 0.000000 11.12706 
1 1 1  -15   -6   17 o  182.846   11.454  387.673   47.769   0.0000   0.0000  387.673   47.769  ?   ?   182.846   11.454 0.000000 11.45369 
1 1 1  -15   -6   18 o  242.197   8.1333  676.182   45.094   0.0000   0.0000  676.182   45.094  ?   ?   242.197   8.1333 0.000000 8.133262 
1 1 1  -15   -6   19 o   46.866   8.3185   26.059   8.6099   0.0000   0.0000   26.059   8.6099  ?   ?    46.866   8.3185 0.000000 8.318485 
1 1 1  -15   -6   20 o  177.635   7.1932  363.905   29.232   0.0000   0.0000  363.905   29.232  ?   ?   177.635   7.1932 0.000000 7.193219 
1 1 1  -15   -6   21 o  195.329   7.6154  440.422   34.035   0.0000   0.0000  440.422   34.035  ?   ?   195.329   7.6154 0.000000 7.615435 
1 1 1  -15   -6   22 f  218.129   10.247  552.516   51.097   0.0000   0.0000  552.516   51.097  ?   ?   218.129   10.247 0.000000 10.24700 
1 1 1  -15   -6   23 o  320.013   12.708  1197.80   93.042   0.0000   0.0000  1197.80   93.042  ?   ?   320.013   12.708 0.000000 12.70801 
1 1 1  -15   -6   24 o  135.464   7.2004  212.378   22.280   0.0000   0.0000  212.378   22.280  ?   ?   135.464   7.2004 0.000000 7.200387 
1 1 1  -15   -6   25 o  157.450   7.2290  286.980   26.023   0.0000   0.0000  286.980   26.023  ?   ?   157.450   7.2290 0.000000 7.228992 
1 1 1  -15   -6   26 o  233.578   8.0644  633.505   43.117   0.0000   0.0000  633.505   43.117  ?   ?   233.578   8.0644 0.000000 8.064427 
1 1 1  -15   -6   27 o   83.894   7.2654   82.224   13.835   0.0000   0.0000   82.224   13.835  ?   ?    83.894   7.2654 0.000000 7.265380 
1 1 1  -15   -6   28 o   91.467   7.1480   97.856   14.869   0.0000   0.0000   97.856   14.869  ?   ?    91.467   7.1480 0.000000 7.148032 
1 1 1  -15   -6   30 o  100.160   14.150  126.563   31.585   0.0000   0.0000  126.563   31.585  ?   ?   100.160   14.150 0.000000 14.14964 
1 1 1  -15   -6   31 o   45.547   15.880   25.677   20.358   0.0000   0.0000   25.677   20.358  ?   ?    45.547   15.880 0.000000 15.87957 
1 1 1  -15   -6   32 o   30.252   9.3084   11.122   7.0847   0.0000   0.0000   11.122   7.0847  ?   ?    30.252   9.3084 0.000000 9.308410 
1 1 1  -15   -6   33 o   48.374   9.4908   29.358   10.149   0.0000   0.0000   29.358   10.149  ?   ?    48.374   9.4908 0.000000 9.490761 
1 1 1  -15   -6   34 o   75.609   9.4532   71.150   16.028   0.0000   0.0000   71.150   16.028  ?   ?    75.609   9.4532 0.000000 9.453197 
1 1 1  -15   -6   35 f   39.400   11.177   20.421   10.560   0.0000   0.0000   20.421   10.560  ?   ?    39.400   11.177 0.000000 11.17696 
1 1 1  -15   -6   36 o   53.149   10.635   37.117   12.505   0.0000   0.0000   37.117   12.505  ?   ?    53.149   10.635 0.000000 10.63505 
1 1 1  -15   -6   37 o   44.502   11.457   27.187   11.758   0.0000   0.0000   27.187   11.758  ?   ?    44.502   11.457 0.000000 11.45702 
1 1 1  -15   -6   38 o   36.743   11.527   18.513   10.807   0.0000   0.0000   18.513   10.807  ?   ?    36.743   11.527 0.000000 11.52748 
1 1 1  -15   -5    1 o  413.688   11.012  1964.73  104.339  1983.46  147.466  1945.96  147.650  415.334   15.515  411.370   15.685 3.964417 22.06261 
1 1 1  -15   -5    2 o  976.816   22.647 10978.94  507.136 11182.93  717.014 10774.74  717.383  983.508   31.844  965.209   32.468 18.29877 45.47707 
1 1 1  -15   -5    3 o  223.787   7.8733  575.026   40.329  560.494   56.812  589.787   57.257  220.735   11.264  226.458   11.063 -5.723053 15.78825 
1 1 1  -15   -5    4 o  767.801   18.156  6775.96  319.573  6564.86  451.479  6987.94  452.413  754.179   26.153  778.281   25.391 -24.10254 36.45114 
1 1 1  -15   -5    5 o  553.297   13.722  3515.03  174.053  3401.04  245.552  3630.13  246.748  543.400   19.745  561.499   19.197 -18.09918 27.53891 
1 1 1  -15   -5    6 o  374.967   14.592  1617.50  125.193  1617.50  125.193   0.0000   0.0000  374.967   14.592  ?   ?  0.000000 14.59206 
1 1 1  -15   -5    7 o  246.389   11.599  698.457   65.331  698.457   65.331   0.0000   0.0000  246.389   11.599  ?   ?  0.000000 11.59906 
1 1 1  -15   -5    8 o  305.243   12.919  1072.25   90.200  1072.25   90.200   0.0000   0.0000  305.243   12.919  ?   ?  0.000000 12.91945 
1 1 1  -15   -5    9 o  173.695   10.871  347.819   43.070   0.0000   0.0000  347.819   43.070  ?   ?   173.695   10.871 0.000000 10.87096 
1 1 1  -15   -5   10 o  145.100   7.2658  242.179   24.091  247.804   32.893  235.670   35.384  146.566   9.8469  142.811   10.890 3.755112 14.68182 
1 1 1  -15   -5   11 o  193.025   7.6530  428.337   33.797  414.886   46.486  443.419   49.224  189.688   10.734  196.095   10.994 -6.406860 15.36507 
1 1 1  -15   -5   12 o  483.465   12.493  2693.01  138.351  2777.07  194.259  2606.48  197.086  489.803   17.328  474.272   18.161 15.53119 25.10118 
1 1 1  -15   -5   13 o   94.152   7.4860  102.442   16.025  102.536   21.642  102.328   23.843   93.865   10.222   93.605   11.342 0.2599945 15.26912 
1 1 1  -15   -5   14 o  149.054   7.4043  255.835   25.221  264.165   34.481  246.251   36.988  151.185   10.005  145.795   11.151 5.389862 14.98171 
1 1 1  -15   -5   15 o  221.640   7.8315  565.347   39.729   0.0000   0.0000  565.347   39.729  ?   ?   221.640   7.8315 0.000000 7.831495 
1 1 1  -15   -5   16 o  437.956   11.353  2214.52  113.884   0.0000   0.0000  2214.52  113.884  ?   ?   437.956   11.353 0.000000 11.35275 
1 1 1  -15   -5   17 o   44.336   13.828   22.620   15.574   0.0000   0.0000   22.620   15.574  ?   ?    44.336   13.828 0.000000 13.82795 
1 1 1  -15   -5   18 o   44.416   13.946   22.676   15.814   0.0000   0.0000   22.676   15.814  ?   ?    44.416   13.946 0.000000 13.94621 
1 1 1  -15   -5   19 o  111.663   6.8208  143.957   17.377   0.0000   0.0000  143.957   17.377  ?   ?   111.663   6.8208 0.000000 6.820752 
1 1 1  -15   -5   20 o  145.133   6.9629  242.983   23.099   0.0000   0.0000  242.983   23.099  ?   ?   145.133   6.9629 0.000000 6.962903 
1 1 1  -15   -5   21 o  136.668   7.0612  215.659   22.048   0.0000   0.0000  215.659   22.048  ?   ?   136.668   7.0612 0.000000 7.061199 
1 1 1  -15   -5   22 o  103.922   8.5285  125.522   20.139   0.0000   0.0000  125.522   20.139  ?   ?   103.922   8.5285 0.000000 8.528475 
1 1 1  -15   -5   23 o  235.779   10.618  646.666   57.243   0.0000   0.0000  646.666   57.243  ?   ?   235.779   10.618 0.000000 10.61768 
1 1 1  -15   -5   24 o  235.979   8.0662  644.417   43.572   0.0000   0.0000  644.417   43.572  ?   ?   235.979   8.0662 0.000000 8.066245 
1 1 1  -15   -5   25 o  207.040   7.7666  496.386   36.797   0.0000   0.0000  496.386   36.797  ?   ?   207.040   7.7666 0.000000 7.766621 
1 1 1  -15   -5   26 o  221.554   7.8535  569.517   39.825   0.0000   0.0000  569.517   39.825  ?   ?   221.554   7.8535 0.000000 7.853462 
1 1 1  -15   -5   27 o   84.933   7.1353   84.183   13.764   0.0000   0.0000   84.183   13.764  ?   ?    84.933   7.1353 0.000000 7.135263 
1 1 1  -15   -5   29 o   57.486   7.6035   39.255   9.7747   0.0000   0.0000   39.255   9.7747  ?   ?    57.486   7.6035 0.000000 7.603463 
1 1 1  -15   -5   30 o   19.458   7.7662   2.3531   5.2230   0.0000   0.0000   2.3531   5.2230  ?   ?    19.458   7.7662 0.000000 7.766171 
1 1 1  -15   -5   31 o   82.599   14.573   88.183   26.587   0.0000   0.0000   88.183   26.587  ?   ?    82.599   14.573 0.000000 14.57322 
1 1 1  -15   -5   32 o   48.107   16.072   30.456   20.814   0.0000   0.0000   30.456   20.814  ?   ?    48.107   16.072 0.000000 16.07245 
1 1 1  -15   -5   33 o   54.886   8.9531   37.219   10.877   0.0000   0.0000   37.219   10.877  ?   ?    54.886   8.9531 0.000000 8.953093 
1 1 1  -15   -5   34 o   24.650   9.9033   4.3930   8.5510   0.0000   0.0000   4.3930   8.5510  ?   ?    24.650   9.9033 0.000000 9.903343 
1 1 1  -15   -5   35 o   36.143   11.638   16.812   10.956   0.0000   0.0000   16.812   10.956  ?   ?    36.143   11.638 0.000000 11.63828 
1 1 1  -15   -5   36 o   48.038   11.399   30.939   12.363   0.0000   0.0000   30.939   12.363  ?   ?    48.038   11.399 0.000000 11.39908 
1 1 1  -15   -5   37 o   95.135   8.0697  112.233   17.434   0.0000   0.0000  112.233   17.434  ?   ?    95.135   8.0697 0.000000 8.069699 
1 1 1  -15   -5   38 o   20.320   9.2390  -3.5781   9.4075   0.0000   0.0000  -3.5781   9.4075  ?   ?    20.320   9.2390 0.000000 9.238969 
1 1 1  -15   -4    1 o  581.691   14.290  3884.03  190.555  3965.77  269.439  3802.24  269.533  587.029   20.051  574.733   20.490 12.29645 28.66859 
1 1 1  -15   -4    2 o  737.155   17.508  6242.57  295.865  6139.52  418.314  6345.73  418.520  729.766   25.042  742.001   24.639 -12.23523 35.13037 
1 1 1  -15   -4    3 o  841.478   19.731  8140.69  380.621  8111.67  538.123  8169.73  538.437  838.235   28.043  841.251   27.958 -3.015930 39.59927 
1 1 1  -15   -4    4 o  165.044   7.2254  312.960   27.272  320.543   38.233  305.105   38.911  166.857   10.042  162.741   10.486 4.116653 14.51852 
1 1 1  -15   -4    5 o  341.292   9.7553  1337.35   76.247  1351.19  107.465  1323.32  108.197  342.779   13.703  339.200   13.944 3.578766 19.55046 
1 1 1  -15   -4    6 o  361.756   14.269  1505.39  118.105  1505.39  118.105   0.0000   0.0000  361.756   14.269  ?   ?  0.000000 14.26938 
1 1 1  -15   -4    7 o  664.647   22.756  5099.07  346.207  5099.07  346.207   0.0000   0.0000  664.647   22.756  ?   ?  0.000000 22.75553 
1 1 1  -15   -4    9 o  865.576   20.316  8643.91  403.123  8375.19  569.345  8914.07  570.863  848.554   29.312  875.816   28.471 -27.26178 40.86302 
1 1 1  -15   -4   10 o  286.081   8.9114  940.455   58.372  931.552   81.686  949.745   83.442  284.369   12.561  287.121   12.709 -2.752045 17.86894 
1 1 1  -15   -4   11 o  247.533   8.3598  704.288   47.370  706.295   65.956  702.150   68.076  247.561   11.655  246.784   12.070 0.7773438 16.77822 
1 1 1  -15   -4   12 o  538.544   13.554  3343.86  167.206  3313.06  235.130  3375.37  237.823  534.486   19.221  539.482   19.261 -4.995911 27.21093 
1 1 1  -15   -4   13 o  517.653   13.161  3091.33  156.053  3073.05  219.186  3110.12  222.230  514.471   18.615  517.516   18.763 -3.045715 26.43052 
1 1 1  -15   -4   14 o  319.465   9.5206  1174.97   69.647  1181.99   97.069  1167.53   99.987  319.759   13.271  317.691   13.762 2.067596 19.11808 
1 1 1  -15   -4   15 o  595.087   11.857  4084.68  161.758  4250.37  280.238  4001.89  198.090  603.081   20.299  588.039   14.695 15.04114 25.05943 
1 1 1  -15   -4   16 o  303.377   9.1717  1060.39   63.714   0.0000   0.0000  1060.39   63.714  ?   ?   303.377   9.1717 0.000000 9.171706 
1 1 1  -15   -4   17 o  176.135   7.3504  357.308   29.614   0.0000   0.0000  357.308   29.614  ?   ?   176.135   7.3504 0.000000 7.350403 
1 1 1  -15   -4   18 o  239.708   12.427  667.063   68.054   0.0000   0.0000  667.063   68.054  ?   ?   239.708   12.427 0.000000 12.42672 
1 1 1  -15   -4   19 o  200.847   11.809  468.777   54.131   0.0000   0.0000  468.777   54.131  ?   ?   200.847   11.809 0.000000 11.80878 
1 1 1  -15   -4   20 o  422.248   11.344  2066.98  109.705   0.0000   0.0000  2066.98  109.705  ?   ?   422.248   11.344 0.000000 11.34370 
1 1 1  -15   -4   21 o  272.043   8.6521  854.945   53.890   0.0000   0.0000  854.945   53.890  ?   ?   272.043   8.6521 0.000000 8.652109 
1 1 1  -15   -4   22 o  288.334   8.7840  961.117   57.994   0.0000   0.0000  961.117   57.994  ?   ?   288.334   8.7840 0.000000 8.783982 
1 1 1  -15   -4   23 o   99.483   8.4484  115.147   19.085   0.0000   0.0000  115.147   19.085  ?   ?    99.483   8.4484 0.000000 8.448394 
1 1 1  -15   -4   24 o  166.121   9.2068  320.662   34.924   0.0000   0.0000  320.662   34.924  ?   ?   166.121   9.2068 0.000000 9.206786 
1 1 1  -15   -4   25 o  147.163   7.0826  250.614   23.824   0.0000   0.0000  250.614   23.824  ?   ?   147.163   7.0826 0.000000 7.082554 
1 1 1  -15   -4   26 o   86.013   7.1469   86.135   13.965   0.0000   0.0000   86.135   13.965  ?   ?    86.013   7.1469 0.000000 7.146854 
1 1 1  -15   -4   27 o  149.669   12.371  266.956   42.066   0.0000   0.0000  266.956   42.066  ?   ?   149.669   12.371 0.000000 12.37069 
1 1 1  -15   -4   28 o   72.175   7.2733   61.164   11.870   0.0000   0.0000   61.164   11.870  ?   ?    72.175   7.2733 0.000000 7.273327 
1 1 1  -15   -4   29 o   41.122   8.5516   20.556   7.7985   0.0000   0.0000   20.556   7.7985  ?   ?    41.122   8.5516 0.000000 8.551561 
1 1 1  -15   -4   30 o  122.247   7.0640  175.342   19.712   0.0000   0.0000  175.342   19.712  ?   ?   122.247   7.0640 0.000000 7.063970 
1 1 1  -15   -4   31 o  114.850   6.9492  155.261   18.211   0.0000   0.0000  155.261   18.211  ?   ?   114.850   6.9492 0.000000 6.949169 
1 1 1  -15   -4   32 o   80.016   14.683   84.188   25.941   0.0000   0.0000   84.188   25.941  ?   ?    80.016   14.683 0.000000 14.68307 
1 1 1  -15   -4   33 f   77.605   17.128   84.801   29.654   0.0000   0.0000   84.801   29.654  ?   ?    77.605   17.128 0.000000 17.12755 
1 1 1  -15   -4   34 o   50.142   9.3989   31.598   10.407   0.0000   0.0000   31.598   10.407  ?   ?    50.142   9.3989 0.000000 9.398854 
1 1 1  -15   -4   35 o   38.446   10.689   19.202   9.7612   0.0000   0.0000   19.202   9.7612  ?   ?    38.446   10.689 0.000000 10.68946 
1 1 1  -15   -4   36 o   67.944   10.157   59.229   15.336   0.0000   0.0000   59.229   15.336  ?   ?    67.944   10.157 0.000000 10.15712 
1 1 1  -15   -4   37 o   42.843   11.640   25.131   11.728   0.0000   0.0000   25.131   11.728  ?   ?    42.843   11.640 0.000000 11.64038 
1 1 1  -15   -4   38 o   18.529   8.5003  -4.3360   8.1983   0.0000   0.0000  -4.3360   8.1983  ?   ?    18.529   8.5003 0.000000 8.500278 
1 1 1  -15   -3    1 o  221.867   7.8459  565.177   39.843  554.209   56.207  576.255   56.487  219.507   11.207  223.853   11.042 -4.345566 15.73241 
1 1 1  -15   -3    2 o  567.690   14.018  3699.21  182.432  3882.93  257.954  3515.36  258.042  580.918   19.397  552.592   20.405 28.32617 28.15327 
1 1 1  -15   -3    3 o  471.568   12.135  2553.48  131.076  2717.85  185.328  2388.96  185.412  486.145   16.654  455.637   17.785 30.50845 24.36517 
1 1 1  -15   -3    4 o  487.216   12.446  2726.11  138.901  2714.84  196.318  2737.41  196.553  485.737   17.660  487.760   17.607 -2.022430 24.93741 
1 1 1  -15   -3    5 o  319.557   13.264  1174.32   96.954  1174.32   96.954   0.0000   0.0000  319.557   13.264  ?   ?  0.000000 13.26363 
1 1 1  -15   -3    6 o  589.752   14.487  3994.92  195.857  3918.94  276.557  4071.38  277.412  583.122   20.721  594.421   20.388 -11.29883 29.06966 
1 1 1  -15   -3    8 o  817.263   27.426  7739.85  513.098  7739.85  513.098   0.0000   0.0000  817.263   27.426  ?   ?  0.000000 27.42556 
1 1 1  -15   -3    9 o  385.108   14.946  1708.50  131.694  1708.50  131.694   0.0000   0.0000  385.108   14.946  ?   ?  0.000000 14.94550 
1 1 1  -15   -3   10 o  194.902   7.6640  436.585   34.176  443.309   47.697  429.490   48.994  196.157   10.647  193.021   11.119 3.136261 15.39458 
1 1 1  -15   -3   11 o  225.512   8.0478  584.554   41.538  575.634   58.010  593.941   59.506  223.471   11.361  226.993   11.473 -3.522278 16.14589 
1 1 1  -15   -3   12 o  258.709   8.5289  769.584   50.514  756.757   70.370  783.220   72.555  256.145   12.017  260.573   12.180 -4.427887 17.11042 
1 1 1  -15   -3   13 o   36.700   10.557   15.834   9.3576   15.616   11.658   16.231   15.689   37.334   12.004   39.852   13.937 -2.518188 18.39403 
1 1 1  -15   -3   14 o  340.539   9.9234  1335.41   77.386  1441.05  108.161  1224.63  110.766  353.103   13.386  325.140   14.900 27.96307 20.03012 
1 1 1  -15   -3   15 o  290.383   9.0655  970.976   60.274  943.366   83.771  1000.61   86.790  285.563   12.829  294.100   12.904 -8.537811 18.19649 
1 1 1  -15   -3   16 o   61.254   7.5456   43.776   10.372   0.0000   0.0000   43.776   10.372  ?   ?    61.254   7.5456 0.000000 7.545613 
1 1 1  -15   -3   17 o  451.609   11.711  2357.41  121.140   0.0000   0.0000  2357.41  121.140  ?   ?   451.609   11.711 0.000000 11.71090 
1 1 1  -15   -3   18 o  213.199   7.8418  523.788   38.261   0.0000   0.0000  523.788   38.261  ?   ?   213.199   7.8418 0.000000 7.841810 
1 1 1  -15   -3   19 o   33.245   12.736   8.7271   13.578   0.0000   0.0000   8.7271   13.578  ?   ?    33.245   12.736 0.000000 12.73621 
1 1 1  -15   -3   20 o  352.849   14.962  1455.65  120.755   0.0000   0.0000  1455.65  120.755  ?   ?   352.849   14.962 0.000000 14.96244 
1 1 1  -15   -3   21 o  123.696   6.9063  176.670   19.506   0.0000   0.0000  176.670   19.506  ?   ?   123.696   6.9063 0.000000 6.906281 
1 1 1  -15   -3   22 o  293.814   8.9196  998.106   60.009   0.0000   0.0000  998.106   60.009  ?   ?   293.814   8.9196 0.000000 8.919614 
1 1 1  -15   -3   23 o  114.560   6.9179  151.766   18.083   0.0000   0.0000  151.766   18.083  ?   ?   114.560   6.9179 0.000000 6.917857 
1 1 1  -15   -3   24 o   38.561   9.6375   17.912   8.4952   0.0000   0.0000   17.912   8.4952  ?   ?    38.561   9.6375 0.000000 9.637489 
1 1 1  -15   -3   25 o  132.154   8.7000  203.221   26.211   0.0000   0.0000  203.221   26.211  ?   ?   132.154   8.7000 0.000000 8.700010 
1 1 1  -15   -3   26 o  146.462   7.1090  248.609   23.798   0.0000   0.0000  248.609   23.798  ?   ?   146.462   7.1090 0.000000 7.108991 
1 1 1  -15   -3   27 f   92.107   8.3592   99.489   17.459   0.0000   0.0000   99.489   17.459  ?   ?    92.107   8.3592 0.000000 8.359207 
1 1 1  -15   -3   28 o  142.980   7.1380  238.164   23.322   0.0000   0.0000  238.164   23.322  ?   ?   142.980   7.1380 0.000000 7.137986 
1 1 1  -15   -3   29 o  148.387   7.2616  257.380   24.627   0.0000   0.0000  257.380   24.627  ?   ?   148.387   7.2616 0.000000 7.261578 
1 1 1  -15   -3   30 o   39.803   8.9964   19.452   8.0152   0.0000   0.0000   19.452   8.0152  ?   ?    39.803   8.9964 0.000000 8.996386 
1 1 1  -15   -3   31 o   28.775   9.2642   9.7110   6.9421   0.0000   0.0000   9.7110   6.9421  ?   ?    28.775   9.2642 0.000000 9.264176 
1 1 1  -15   -3   32 o   38.023   10.484   18.179   9.4329   0.0000   0.0000   18.179   9.4329  ?   ?    38.023   10.484 0.000000 10.48401 
1 1 1  -15   -3   33 o   89.222   16.106  108.756   31.732   0.0000   0.0000  108.756   31.732  ?   ?    89.222   16.106 0.000000 16.10640 
1 1 1  -15   -3   34 o   25.467   11.974 -14.2248   17.887   0.0000   0.0000 -14.2248   17.887  ?   ?    25.467   11.974 0.000000 11.97401 
1 1 1  -15   -3   35 o   44.969   10.088   25.978   10.143   0.0000   0.0000   25.978   10.143  ?   ?    44.969   10.088 0.000000 10.08819 
1 1 1  -15   -3   36 o   33.456   10.684   14.355   9.2459   0.0000   0.0000   14.355   9.2459  ?   ?    33.456   10.684 0.000000 10.68350 
1 1 1  -15   -3   37 o   48.380   11.911   32.051   13.120   0.0000   0.0000   32.051   13.120  ?   ?    48.380   11.911 0.000000 11.91061 
1 1 1  -15   -2    1 o  153.157   7.0926  269.540   24.835  260.634   35.087  278.481   35.156  150.391   10.238  155.503   9.9135 -5.111313 14.25135 
1 1 1  -15   -2    2 o  835.502   19.622  8023.45  375.824  8654.00  531.408  7392.48  531.585  866.274   26.791  800.152   29.028 66.12122 39.50216 
1 1 1  -15   -2    3 o  1012.75   23.439 11805.37  544.170 11889.90  769.433 11720.78  769.713  1013.75   33.153  1006.43   33.408 7.315063 47.06615 
1 1 1  -15   -2    4 o  233.433   11.380  626.724   60.712  626.724   60.712   0.0000   0.0000  233.433   11.380  ?   ?  0.000000 11.37954 
1 1 1  -15   -2    5 o  769.116   18.218  6800.28  321.220  7007.71  454.185  6592.69  454.363  779.264   25.458  755.645   26.269 23.61877 36.58147 
1 1 1  -15   -2    6 o  727.463   17.340  6083.95  289.179  5903.31  408.689  6265.06  409.233  715.013   24.972  736.770   24.262 -21.75726 34.81727 
1 1 1  -15   -2    7 o  151.682   7.2006  264.463   24.966  276.744   34.868  251.542   35.765  154.986   9.8650  147.664   10.637 7.321732 14.50704 
1 1 1  -15   -2    8 o  436.139   16.279  2190.99  162.474  2190.99  162.474   0.0000   0.0000  436.139   16.279  ?   ?  0.000000 16.27885 
1 1 1  -15   -2    9 o  487.263   17.706  2738.73  197.454  2738.73  197.454   0.0000   0.0000  487.263   17.706  ?   ?  0.000000 17.70620 
1 1 1  -15   -2   10 o   91.084   9.9286   96.403   20.396   96.403   20.396   0.0000   0.0000   91.084   9.9286  ?   ?  0.000000 9.928606 
1 1 1  -15   -2   11 o  645.814   15.721  4808.88  232.743  4634.32  328.292  4985.27  330.011  631.578   22.711  655.354   21.997 -23.77588 31.61780 
1 1 1  -15   -2   12 o  523.895   13.294  3163.82  159.533  3139.04  224.682  3189.02  226.558  520.354   18.866  524.484   18.874 -4.129517 26.68627 
1 1 1  -15   -2   13 o  128.938   7.2605  191.497   21.374  179.630   29.223  205.149   31.343  124.541   10.329  133.148   10.350 -8.606285 14.62171 
1 1 1  -15   -2   14 o  431.016   11.516  2141.80  113.686  2120.47  159.480  2163.83  162.105  427.624   16.298  431.949   16.400 -4.325165 23.12156 
1 1 1  -15   -2   15 o  246.170   8.4210  697.582   47.452  675.415   65.818  721.576   68.477  241.703   11.915  249.831   11.991 -8.128662 16.90459 
1 1 1  -15   -2   16 o  432.053   11.606  2155.40  114.845  2198.30  160.851  2110.78  164.026  434.850   16.164  425.840   16.835 9.009949 23.33872 
1 1 1  -15   -2   17 o  172.011   7.3134  340.774   28.773   0.0000   0.0000  340.774   28.773  ?   ?   172.011   7.3134 0.000000 7.313401 
1 1 1  -15   -2   18 o  249.323   8.3964  716.556   47.922   0.0000   0.0000  716.556   47.922  ?   ?   249.323   8.3964 0.000000 8.396413 
1 1 1  -15   -2   19 o  197.771   11.825  454.457   53.368   0.0000   0.0000  454.457   53.368  ?   ?   197.771   11.825 0.000000 11.82508 
1 1 1  -15   -2   20 o  373.255   15.447  1630.20  131.892   0.0000   0.0000  1630.20  131.892  ?   ?   373.255   15.447 0.000000 15.44732 
1 1 1  -15   -2   21 o  200.533   11.959  468.320   54.727   0.0000   0.0000  468.320   54.727  ?   ?   200.533   11.959 0.000000 11.95900 
1 1 1  -15   -2   22 o  180.606   7.3807  376.469   30.494   0.0000   0.0000  376.469   30.494  ?   ?   180.606   7.3807 0.000000 7.380668 
1 1 1  -15   -2   23 o  296.591   13.982  1031.88   94.800   0.0000   0.0000  1031.88   94.800  ?   ?   296.591   13.982 0.000000 13.98216 
1 1 1  -15   -2   24 o  176.288   7.2601  359.111   29.278   0.0000   0.0000  359.111   29.278  ?   ?   176.288   7.2601 0.000000 7.260113 
1 1 1  -15   -2   25 o  114.638   8.5219  153.027   22.236   0.0000   0.0000  153.027   22.236  ?   ?   114.638   8.5219 0.000000 8.521936 
1 1 1  -15   -2   27 o  174.866   7.3952  355.275   29.578   0.0000   0.0000  355.275   29.578  ?   ?   174.866   7.3952 0.000000 7.395239 
1 1 1  -15   -2   28 o   55.977   7.5860   37.112   9.4845   0.0000   0.0000   37.112   9.4845  ?   ?    55.977   7.5860 0.000000 7.586048 
1 1 1  -15   -2   29 o  185.138   7.5877  400.994   32.135   0.0000   0.0000  400.994   32.135  ?   ?   185.138   7.5877 0.000000 7.587692 
1 1 1  -15   -2   30 o  164.608   7.3116  317.785   27.522   0.0000   0.0000  317.785   27.522  ?   ?   164.608   7.3116 0.000000 7.311626 
1 1 1  -15   -2   31 o   28.234   10.124   8.3831   8.3226   0.0000   0.0000   8.3831   8.3226  ?   ?    28.234   10.124 0.000000 10.12408 
1 1 1  -15   -2   32 o   50.674   8.7796   31.471   9.8298   0.0000   0.0000   31.471   9.8298  ?   ?    50.674   8.7796 0.000000 8.779579 
1 1 1  -15   -2   33 o   69.728   8.1605   58.852   12.798   0.0000   0.0000   58.852   12.798  ?   ?    69.728   8.1605 0.000000 8.160527 
1 1 1  -15   -2   34 o   42.942   16.504   22.251   22.850   0.0000   0.0000   22.251   22.850  ?   ?    42.942   16.504 0.000000 16.50390 
1 1 1  -15   -2   35 o  103.929   16.210  151.808   37.362   0.0000   0.0000  151.808   37.362  ?   ?   103.929   16.210 0.000000 16.21048 
1 1 1  -15   -2   36 o   17.993   7.9530  -1.2860   6.4515   0.0000   0.0000  -1.2860   6.4515  ?   ?    17.993   7.9530 0.000000 7.952971 
1 1 1  -15   -2   37 o   60.415   8.9605   46.148   12.035   0.0000   0.0000   46.148   12.035  ?   ?    60.415   8.9605 0.000000 8.960544 
1 1 1  -15   -1    1 o  253.488   8.3318  737.663   48.351  773.555   68.419  701.855   68.339  259.410   11.534  247.032   12.104 12.37782 16.71964 
1 1 1  -15   -1    2 o  577.061   14.233  3822.44  188.286  3903.99  266.237  3740.84  266.315  582.437   19.969  570.071   20.411 12.36578 28.55508 
1 1 1  -15   -1    3 o  475.857   17.343  2604.85  188.871  2604.85  188.871   0.0000   0.0000  475.857   17.343  ?   ?  0.000000 17.34271 
1 1 1  -15   -1    4 o  310.843   9.2492  1109.27   65.835  1178.17   93.012  1040.08   93.199  320.144   12.699  300.702   13.555 19.44202 18.57385 
1 1 1  -15   -1    5 o  222.114   7.9141  566.517   40.233  544.564   56.748  588.704   57.050  217.542   11.419  226.237   11.033 -8.695770 15.87851 
1 1 1  -15   -1    6 o  1219.30   40.066 17333.82  1118.41   0.0000   0.0000 17333.82  1118.41  ?   ?   1219.30   40.066 0.000000 40.06643 
1 1 1  -15   -1    7 o  554.555   13.809  3532.72  175.556  3685.71  248.068  3379.22  248.480  565.545   19.162  541.352   20.057 24.19275 27.73890 
1 1 1  -15   -1    8 o  204.099   10.948  479.623   51.038  479.623   51.038   0.0000   0.0000  204.099   10.948  ?   ?  0.000000 10.94830 
1 1 1  -15   -1    9 o  127.364   9.9026  187.357   28.686  187.357   28.686   0.0000   0.0000  127.364   9.9026  ?   ?  0.000000 9.902580 
1 1 1  -15   -1   10 o  596.877   20.905  4124.67  285.597  4124.67  285.597   0.0000   0.0000  596.877   20.905  ?   ?  0.000000 20.90453 
1 1 1  -15   -1   11 o  846.967   28.641  8395.86  555.301  8395.86  555.301   0.0000   0.0000  846.967   28.641  ?   ?  0.000000 28.64100 
1 1 1  -15   -1   12 o  211.922   7.9924  516.458   38.759  487.041   53.820  548.152   55.863  205.427   11.474  218.003   11.216 -12.57617 16.04519 
1 1 1  -15   -1   13 o  551.537   13.896  3511.51  175.563  3556.11  247.372  3466.25  249.205  553.132   19.539  545.931   19.946 7.200989 27.92153 
1 1 1  -15   -1   14 o   92.035   7.5171   97.946   15.722   86.082   21.514  111.543   23.032   85.735   11.215   97.896   10.423 -12.16156 15.31034 
1 1 1  -15   -1   15 o   91.647   7.5278   97.158   15.676   96.752   21.362   97.633   23.076   91.073   10.419   91.361   11.256 -0.2873306 15.33806 
1 1 1  -15   -1   16 o  196.055   7.8354  442.608   35.145  429.205   48.518  457.405   50.979  192.622   11.034  198.837   11.230 -6.215134 15.74304 
1 1 1  -15   -1   17 o  291.357   7.3088  976.562   48.779  944.809   84.988  992.160   59.567  285.451   13.022  293.427   8.8655 -7.975708 15.75323 
1 1 1  -15   -1   18 o  201.303   7.5766  466.846   34.902   0.0000   0.0000  466.846   34.902  ?   ?   201.303   7.5766 0.000000 7.576633 
1 1 1  -15   -1   19 o  295.251   9.0706  1006.07   61.321   0.0000   0.0000  1006.07   61.321  ?   ?   295.251   9.0706 0.000000 9.070610 
1 1 1  -15   -1   20 o  154.121   11.530  276.634   40.441   0.0000   0.0000  276.634   40.441  ?   ?   154.121   11.530 0.000000 11.52976 
1 1 1  -15   -1   21 o   89.489   12.760   94.871   25.436   0.0000   0.0000   94.871   25.436  ?   ?    89.489   12.760 0.000000 12.75961 
1 1 1  -15   -1   22 o   92.472   12.760  101.321   26.330   0.0000   0.0000  101.321   26.330  ?   ?    92.472   12.760 0.000000 12.76042 
1 1 1  -15   -1   23 o   24.198   8.6879   5.7057   6.1310   0.0000   0.0000   5.7057   6.1310  ?   ?    24.198   8.6879 0.000000 8.687936 
1 1 1  -15   -1   24 o   83.142   7.0324   80.267   13.278   0.0000   0.0000   80.267   13.278  ?   ?    83.142   7.0324 0.000000 7.032409 
1 1 1  -15   -1   26 o  197.734   9.8389  456.828   44.459   0.0000   0.0000  456.828   44.459  ?   ?   197.734   9.8389 0.000000 9.838924 
1 1 1  -15   -1   27 o   44.608   9.1296   24.036   9.0213   0.0000   0.0000   24.036   9.0213  ?   ?    44.608   9.1296 0.000000 9.129565 
1 1 1  -15   -1   28 o   55.547   7.5309   36.538   9.3430   0.0000   0.0000   36.538   9.3430  ?   ?    55.547   7.5309 0.000000 7.530872 
1 1 1  -15   -1   29 o  158.551   7.2218  293.701   26.180   0.0000   0.0000  293.701   26.180  ?   ?   158.551   7.2218 0.000000 7.221848 
1 1 1  -15   -1   30 o  143.616   7.2371  241.909   23.750   0.0000   0.0000  241.909   23.750  ?   ?   143.616   7.2371 0.000000 7.237062 
1 1 1  -15   -1   31 o  114.480   7.3448  154.602   19.174   0.0000   0.0000  154.602   19.174  ?   ?   114.480   7.3448 0.000000 7.344796 
1 1 1  -15   -1   32 o   59.765   8.5976   43.381   11.441   0.0000   0.0000   43.381   11.441  ?   ?    59.765   8.5976 0.000000 8.597596 
1 1 1  -15   -1   33 o   88.451   7.3941   93.440   14.856   0.0000   0.0000   93.440   14.856  ?   ?    88.451   7.3941 0.000000 7.394104 
1 1 1  -15   -1   34 o  102.128   7.6138  125.163   17.697   0.0000   0.0000  125.163   17.697  ?   ?   102.128   7.6138 0.000000 7.613768 
1 1 1  -15   -1   35 o  108.839   16.061  165.490   38.871   0.0000   0.0000  165.490   38.871  ?   ?   108.839   16.061 0.000000 16.06123 
1 1 1  -15   -1   36 o   57.530   18.813   53.314   28.566   0.0000   0.0000   53.314   28.566  ?   ?    57.530   18.813 0.000000 18.81336 
1 1 1  -15   -1   37 o   67.594   8.5265   57.003   12.919   0.0000   0.0000   57.003   12.919  ?   ?    67.594   8.5265 0.000000 8.526478 
1 1 1  -15    0    1 o  487.128   12.447  2724.56  138.887  2968.85  196.662  2481.50  196.171  508.156   16.906  464.383   18.464 43.77283 25.03430 
1 1 1  -15    0    2 o  449.880   16.670  2327.66  171.630  2327.66  171.630   0.0000   0.0000  449.880   16.670  ?   ?  0.000000 16.67047 
1 1 1  -15    0    3 o  258.686   8.4410  768.269   49.990  811.148   70.675  725.337   70.719  265.629   11.634  251.110   12.323 14.51978 16.94717 
1 1 1  -15    0    4 o  391.513   10.671  1759.90   95.686  1720.46  135.113  1799.59  135.527  386.755   15.269  395.589   14.972 -8.833466 21.38455 
1 1 1  -15    0    5 o  966.592   32.009 10820.59  708.291   0.0000   0.0000 10820.59  708.291  ?   ?   966.592   32.009 0.000000 32.00875 
1 1 1  -15    0    6 o  639.036   15.525  4692.41  227.433  4727.07  321.413  4657.65  321.865  640.233   21.931  635.474   22.128 4.759094 31.15496 
1 1 1  -15    0    7 o  292.784   9.0082  984.444   60.390  1006.02   85.209  962.670   85.602  295.712   12.598  289.229   12.943 6.483215 18.06226 
1 1 1  -15    0    8 o  238.216   8.1967  651.829   44.695  568.336   62.879  737.095   63.544  222.089   12.400  253.135   10.976 -31.04668 16.55989 
1 1 1  -15    0    9 o  308.668   13.133  1097.30   92.719  1097.30   92.719   0.0000   0.0000  308.668   13.133  ?   ?  0.000000 13.13315 
1 1 1  -15    0   10 o  786.755   26.678  7208.49  480.464  7208.49  480.464   0.0000   0.0000  786.755   26.678  ?   ?  0.000000 26.67785 
1 1 1  -15    0   11 o  207.936   11.097  498.522   52.705  498.522   52.705   0.0000   0.0000  207.936   11.097  ?   ?  0.000000 11.09682 
1 1 1  -15    0   12 o  546.736   19.554  3469.13  244.685  3469.13  244.685   0.0000   0.0000  546.736   19.554  ?   ?  0.000000 19.55374 
1 1 1  -15    0   13 o  239.208   8.3903  658.252   45.939  707.591   64.251  606.648   65.709  247.661   11.347  229.103   12.559 18.55818 16.92580 
1 1 1  -15    0   14 o  281.375   8.9830  911.271   57.870  925.450   80.986  896.477   82.721  283.009   12.514  278.447   12.995 4.561554 18.04055 
1 1 1  -15    0   15 o  281.602   8.9988  913.108   58.018  910.768   80.995  915.575   83.146  280.625   12.623  281.305   12.928 -0.6799622 18.06823 
1 1 1  -15    0   16 o  349.239   10.117  1406.23   80.915  1393.22  113.138  1419.85  115.770  346.620   14.269  349.867   14.465 -3.246704 20.31853 
1 1 1  -15    0   17 o  178.988   7.7896  369.171   31.886  383.587   43.804  352.923   46.503  182.060   10.540  174.409   11.699 7.651138 15.74667 
1 1 1  -15    0   18 o  317.298   9.4178  1161.58   68.428   0.0000   0.0000  1161.58   68.428  ?   ?   317.298   9.4178 0.000000 9.417753 
1 1 1  -15    0   19 o  272.841   8.7556  858.857   54.693   0.0000   0.0000  858.857   54.693  ?   ?   272.841   8.7556 0.000000 8.755568 
1 1 1  -15    0   20 o  141.084   7.1139  229.644   22.934   0.0000   0.0000  229.644   22.934  ?   ?   141.084   7.1139 0.000000 7.113935 
1 1 1  -15    0   21 o   58.547   14.704   41.557   19.706   0.0000   0.0000   41.557   19.706  ?   ?    58.547   14.704 0.000000 14.70446 
1 1 1  -15    0   22 o  182.893   11.821  390.060   49.298   0.0000   0.0000  390.060   49.298  ?   ?   182.893   11.821 0.000000 11.82125 
1 1 1  -15    0   23 o  232.300   12.724  631.182   67.500   0.0000   0.0000  631.182   67.500  ?   ?   232.300   12.724 0.000000 12.72386 
1 1 1  -15    0   24 o  116.049   12.320  158.855   32.275   0.0000   0.0000  158.855   32.275  ?   ?   116.049   12.320 0.000000 12.31990 
1 1 1  -15    0   25 o  172.228   7.3588  343.290   28.987   0.0000   0.0000  343.290   28.987  ?   ?   172.228   7.3588 0.000000 7.358799 
1 1 1  -15    0   26 f  176.393   7.3271  360.648   29.564   0.0000   0.0000  360.648   29.564  ?   ?   176.393   7.3271 0.000000 7.327114 
1 1 1  -15    0   27 o   72.502   8.4888   62.008   13.842   0.0000   0.0000   62.008   13.842  ?   ?    72.502   8.4888 0.000000 8.488826 
1 1 1  -15    0   28 o  122.397   8.5456  175.982   23.827   0.0000   0.0000  175.982   23.827  ?   ?   122.397   8.5456 0.000000 8.545615 
1 1 1  -15    0   29 o   20.966   8.6054   1.8716   6.6198   0.0000   0.0000   1.8716   6.6198  ?   ?    20.966   8.6054 0.000000 8.605398 
1 1 1  -15    0   30 o   66.045   8.3697   52.138   12.388   0.0000   0.0000   52.138   12.388  ?   ?    66.045   8.3697 0.000000 8.369669 
1 1 1  -15    0   31 o  101.043   7.4755  120.692   17.193   0.0000   0.0000  120.692   17.193  ?   ?   101.043   7.4755 0.000000 7.475543 
1 1 1  -15    0   32 o   51.793   8.8240   32.849   10.102   0.0000   0.0000   32.849   10.102  ?   ?    51.793   8.8240 0.000000 8.823998 
1 1 1  -15    0   33 o   95.248   7.5238  108.374   16.295   0.0000   0.0000  108.374   16.295  ?   ?    95.248   7.5238 0.000000 7.523848 
1 1 1  -15    0   34 o  107.205   7.5429  137.635   18.419   0.0000   0.0000  137.635   18.419  ?   ?   107.205   7.5429 0.000000 7.542873 
1 1 1  -15    0   35 o   70.185   8.2823   60.248   13.069   0.0000   0.0000   60.248   13.069  ?   ?    70.185   8.2823 0.000000 8.282251 
1 1 1  -15    0   36 o   79.312   18.182   96.449   32.350   0.0000   0.0000   96.449   32.350  ?   ?    79.312   18.182 0.000000 18.18171 
1 1 1  -15    0   37 o   43.865   17.226   26.634   25.313   0.0000   0.0000   26.634   25.313  ?   ?    43.865   17.226 0.000000 17.22607 
1 1 1  -15    1    1 o  448.457   16.621  2312.76  170.578  2312.76  170.578   0.0000   0.0000  448.457   16.621  ?   ?  0.000000 16.62094 
1 1 1  -15    1    2 o  1114.06   25.634 14294.15  654.668 15201.82  926.135 13387.63  925.545  1145.93   35.297  1074.57   37.630 71.34912 51.59341 
1 1 1  -15    1    3 o   99.743   6.8914  114.620   15.661  122.644   22.208  106.683   22.087  102.966   9.5162   95.896   10.204 7.070015 13.95248 
1 1 1  -15    1    4 o  434.540   16.276  2172.21  161.844   0.0000   0.0000  2172.21  161.844  ?   ?   434.540   16.276 0.000000 16.27552 
1 1 1  -15    1    5 o  562.104   13.959  3628.27  179.869  3614.58  254.169  3642.00  254.579  560.175   19.824  562.304   19.780 -2.129517 28.00415 
1 1 1  -15    1    6 o  335.128   9.7049  1289.70   74.481  1309.67  105.076  1269.53  105.589  337.418   13.612  332.173   13.897 5.245544 19.45283 
1 1 1  -15    1    7 f  644.948   15.666  4782.30  231.620  4688.79  327.281  4876.14  327.839  637.210   22.440  649.916   22.036 -12.70636 31.45037 
1 1 1  -15    1    8 f  346.707   9.9382  1380.98   78.908  1319.64  111.186  1443.22  112.005  338.486   14.361  354.068   13.826 -15.58276 19.93490 
1 1 1  -15    1    9 o  156.951   7.3668  283.255   26.432  247.758   36.729  321.388   38.068  146.448   11.021  167.000   9.9892 -20.55193 14.87438 
1 1 1  -15    1   10 o  104.174   9.8866  125.771   23.328  125.771   23.328   0.0000   0.0000  104.174   9.8866  ?   ?  0.000000 9.886638 
1 1 1  -15    1   11 o  328.153   13.702  1242.41  102.847  1242.41  102.847   0.0000   0.0000  328.153   13.702  ?   ?  0.000000 13.70160 
1 1 1  -15    1   12 o   65.096   11.710   50.249   16.832   50.249   16.832   0.0000   0.0000   65.096   11.710  ?   ?  0.000000 11.71003 
1 1 1  -15    1   13 o  292.461   9.1518  984.211   61.283  982.770   85.986  985.699   87.363  291.693   12.891  292.095   13.080 -0.4023132 18.36463 
1 1 1  -15    1   14 o  184.844   7.7557  393.251   32.791  438.164   45.908  346.467   46.854  194.837   10.315  172.973   11.888 21.86296 15.73937 
1 1 1  -15    1   15 o  322.276   9.6688  1196.49   71.352  1189.75   99.927  1203.49  101.918  320.576   13.628  322.379   13.823 -1.802887 19.41137 
1 1 1  -15    1   16 o  430.773   11.623  2142.89  114.675  2171.96  160.917  2112.90  163.463  432.154   16.272  426.040   16.769 6.114227 23.36646 
1 1 1  -15    1   17 o  146.832   7.5112  248.566   25.199  248.662   34.736  248.459   36.611  146.469   10.413  146.316   10.995 0.1530914 15.14354 
1 1 1  -15    1   18 f  280.742   9.0918  909.210   58.436  884.906   81.226  935.285   84.133  276.076   12.870  283.815   12.965 -7.739349 18.26808 
1 1 1  -15    1   19 o  286.226   12.090  950.567   79.150   0.0000   0.0000  950.567   79.150  ?   ?   286.226   12.090 0.000000 12.08986 
1 1 1  -15    1   20 o  131.861   7.1115  200.666   21.417   0.0000   0.0000  200.666   21.417  ?   ?   131.861   7.1115 0.000000 7.111503 
1 1 1  -15    1   21 o  286.757   8.9830  949.932   58.979   0.0000   0.0000  949.932   58.979  ?   ?   286.757   8.9830 0.000000 8.982967 
1 1 1  -15    1   22 o  132.219   11.770  204.568   35.302   0.0000   0.0000  204.568   35.302  ?   ?   132.219   11.770 0.000000 11.76951 
1 1 1  -15    1   23 o  263.958   13.296  815.839   80.195   0.0000   0.0000  815.839   80.195  ?   ?   263.958   13.296 0.000000 13.29582 
1 1 1  -15    1   25 o   51.600   8.0864   31.530   9.2513   0.0000   0.0000   31.530   9.2513  ?   ?    51.600   8.0864 0.000000 8.086390 
1 1 1  -15    1   26 o   65.201   7.4789   49.846   10.977   0.0000   0.0000   49.846   10.977  ?   ?    65.201   7.4789 0.000000 7.478894 
1 1 1  -15    1   27 o   54.607   7.4872   35.234   9.1262   0.0000   0.0000   35.234   9.1262  ?   ?    54.607   7.4872 0.000000 7.487209 
1 1 1  -15    1   28 o   69.394   8.5062   57.096   13.249   0.0000   0.0000   57.096   13.249  ?   ?    69.394   8.5062 0.000000 8.506223 
1 1 1  -15    1   29 o   45.534   10.893   25.654   11.218   0.0000   0.0000   25.654   11.218  ?   ?    45.534   10.893 0.000000 10.89315 
1 1 1  -15    1   30 o  108.561   7.3222  138.577   18.116   0.0000   0.0000  138.577   18.116  ?   ?   108.561   7.3222 0.000000 7.322203 
1 1 1  -15    1   31 o   19.088   8.1942  -0.1091   6.4371   0.0000   0.0000  -0.1091   6.4371  ?   ?    19.088   8.1942 0.000000 8.194245 
1 1 1  -15    1   32 o   46.553   9.2421   26.821   9.5151   0.0000   0.0000   26.821   9.5151  ?   ?    46.553   9.2421 0.000000 9.242075 
1 1 1  -15    1   33 o   20.159   7.9734   2.8928   5.4578   0.0000   0.0000   2.8928   5.4578  ?   ?    20.159   7.9734 0.000000 7.973368 
1 1 1  -15    1   34 o   23.849   9.4158   4.4052   7.5983   0.0000   0.0000   4.4052   7.5983  ?   ?    23.849   9.4158 0.000000 9.415774 
1 1 1  -15    1   35 o   32.772   10.384   13.430   8.7493   0.0000   0.0000   13.430   8.7493  ?   ?    32.772   10.384 0.000000 10.38430 
1 1 1  -15    1   36 o   69.782   8.2391   59.977   12.927   0.0000   0.0000   59.977   12.927  ?   ?    69.782   8.2391 0.000000 8.239144 
1 1 1  -15    1   37 o   37.575   15.697   13.581   22.570   0.0000   0.0000   13.581   22.570  ?   ?    37.575   15.697 0.000000 15.69733 
1 1 1  -15    2    1 o  1434.19   32.746 23754.05  1076.62 23654.97  1522.85 23853.05  1522.30  1425.00   46.680  1431.06   46.464 -6.065674 65.86305 
1 1 1  -15    2    2 o  129.077   6.9509  191.592   20.492  191.292   29.103  191.887   28.859  128.756   9.9366  128.966   9.8353 -0.2102203 13.98101 
1 1 1  -15    2    3 o  357.555   14.238  1470.08  116.475   0.0000   0.0000  1470.08  116.475  ?   ?   357.555   14.238 0.000000 14.23837 
1 1 1  -15    2    4 o  731.102   17.423  6142.98  292.019  6480.82  413.236  5805.98  412.719  749.654   24.077  709.257   25.425 40.39624 35.01589 
1 1 1  -15    2    5 o  555.758   13.837  3546.96  176.289  3745.48  249.339  3348.53  249.280  570.299   19.099  539.042   20.209 31.25616 27.80546 
1 1 1  -15    2    6 o  899.978   21.056  9330.05  434.416  9114.98  614.163  9545.40  614.550  886.715   30.258  907.659   29.574 -20.94403 42.31048 
1 1 1  -15    2    7 o  212.515   7.8713  518.796   38.281  567.897   53.995  469.174   54.281  222.169   10.633  201.791   11.785 20.37810 15.87271 
1 1 1  -15    2    8 o  406.475   11.020  1898.86  102.596  1843.37  144.705  1954.96  145.483  399.920   15.815  411.918   15.434 -11.99780 22.09784 
1 1 1  -15    2    9 o  106.595   7.2294  130.969   17.561  115.101   24.018  149.197   25.742   99.530   10.694  113.544   9.9915 -14.01407 14.63546 
1 1 1  -15    2   10 o  456.810   12.000  2401.41  125.553  2436.68  177.233  2365.87  177.885  459.272   16.862  452.472   17.181 6.799286 24.07295 
1 1 1  -15    2   11 o  505.421   18.387  2958.43  212.688  2958.43  212.688   0.0000   0.0000  505.421   18.387  ?   ?  0.000000 18.38714 
1 1 1  -15    2   12 o  404.272   15.651  1890.36  144.771  1890.36  144.771   0.0000   0.0000  404.272   15.651  ?   ?  0.000000 15.65060 
1 1 1  -15    2   13 o  170.555   10.706  336.088   41.648  336.088   41.648   0.0000   0.0000  170.555   10.706  ?   ?  0.000000 10.70599 
1 1 1  -15    2   14 o  275.073   8.9185  870.974   56.165  903.844   79.010  837.396   79.855  279.683   12.353  269.071   12.984 10.61200 17.92199 
1 1 1  -15    2   15 o  331.774   9.8529  1268.31   74.856  1293.51  105.184  1242.44  106.554  334.235   13.757  327.445   14.229 6.790253 19.79183 
1 1 1  -15    2   16 o  330.395   9.8289  1258.51   74.362  1200.15  104.150  1319.20  106.209  321.632   14.160  337.346   13.763 -15.71353 19.74628 
1 1 1  -15    2   17 o  312.356   9.5602  1125.32   68.376  1099.01   95.544  1152.94   97.896  307.708   13.578  315.181   13.581 -7.473083 19.20412 
1 1 1  -15    2   18 o  303.402   9.4558  1062.32   65.688  1089.90   91.749  1033.32   94.089  306.374   13.093  298.086   13.806 8.288055 19.02767 
1 1 1  -15    2   19 o  316.239   9.4349  1154.67   68.323   0.0000   0.0000  1154.67   68.323  ?   ?   316.239   9.4349 0.000000 9.434923 
1 1 1  -15    2   20 o  121.435   7.0875  170.264   19.645   0.0000   0.0000  170.264   19.645  ?   ?   121.435   7.0875 0.000000 7.087543 
1 1 1  -15    2   21 o  238.994   8.2512  659.306   45.139   0.0000   0.0000  659.306   45.139  ?   ?   238.994   8.2512 0.000000 8.251159 
1 1 1  -15    2   22 o  378.078   10.554  1657.27   91.384   0.0000   0.0000  1657.27   91.384  ?   ?   378.078   10.554 0.000000 10.55400 
1 1 1  -15    2   24 f  116.235   12.180  159.371   31.973   0.0000   0.0000  159.371   31.973  ?   ?   116.235   12.180 0.000000 12.17964 
1 1 1  -15    2   25 o   39.589   13.785   16.729   15.340   0.0000   0.0000   16.729   15.340  ?   ?    39.589   13.785 0.000000 13.78546 
1 1 1  -15    2   26 o  119.468   7.0125  165.652   19.121   0.0000   0.0000  165.652   19.121  ?   ?   119.468   7.0125 0.000000 7.012462 
1 1 1  -15    2   27 o  100.847   6.8821  118.397   15.815   0.0000   0.0000  118.397   15.815  ?   ?   100.847   6.8821 0.000000 6.882082 
1 1 1  -15    2   28 o   83.902   7.6507   82.668   14.554   0.0000   0.0000   82.668   14.554  ?   ?    83.902   7.6507 0.000000 7.650682 
1 1 1  -15    2   29 o  117.819   8.8270  164.194   23.668   0.0000   0.0000  164.194   23.668  ?   ?   117.819   8.8270 0.000000 8.826968 
1 1 1  -15    2   30 o   47.312   9.9789   27.601   10.482   0.0000   0.0000   27.601   10.482  ?   ?    47.312   9.9789 0.000000 9.978918 
1 1 1  -15    2   31 o  101.432   7.2991  121.513   16.859   0.0000   0.0000  121.513   16.859  ?   ?   101.432   7.2991 0.000000 7.299099 
1 1 1  -15    2   32 o   27.173   9.7335   7.8441   7.6906   0.0000   0.0000   7.8441   7.6906  ?   ?    27.173   9.7335 0.000000 9.733485 
1 1 1  -15    2   33 o   53.036   8.8515   34.613   10.383   0.0000   0.0000   34.613   10.383  ?   ?    53.036   8.8515 0.000000 8.851452 
1 1 1  -15    2   34 o   87.826   8.9267   94.100   17.723   0.0000   0.0000   94.100   17.723  ?   ?    87.826   8.9267 0.000000 8.926733 
1 1 1  -15    2   35 o   57.612   8.6504   41.078   11.072   0.0000   0.0000   41.078   11.072  ?   ?    57.612   8.6504 0.000000 8.650388 
1 1 1  -15    2   36 o   34.109   10.194   14.943   8.5827   0.0000   0.0000   14.943   8.5827  ?   ?    34.109   10.194 0.000000 10.19401 
1 1 1  -15    2   37 o   29.496   9.9702   10.571   8.0079   0.0000   0.0000   10.571   8.0079  ?   ?    29.496   9.9702 0.000000 9.970192 
1 1 1  -15    3    1 o  582.114   14.349  3889.82  191.478  3843.64  270.993  3935.86  270.590  577.844   20.490  584.776   20.215 -6.932556 28.78333 
1 1 1  -15    3    2 o  776.981   26.120  6963.59  464.586   0.0000   0.0000  6963.59  464.586  ?   ?   776.981   26.120 0.000000 26.12005 
1 1 1  -15    3    3 o  858.518   20.100  8476.69  395.582  9344.58  559.789  7610.98  559.087  899.748   27.171  811.262   30.114 88.48639 40.56014 
1 1 1  -15    3    4 o  420.349   11.218  2029.09  108.000  2122.90  153.060  1936.07  152.412  429.598   15.568  410.167   16.241 19.43051 22.49718 
1 1 1  -15    3    5 o  1256.58   28.877 18254.66  831.829 18660.35  1176.67 17849.36  1176.10  1264.56   40.643  1236.24   41.558 28.31201 58.12843 
1 1 1  -15    3    6 o  482.231   12.418  2672.18  137.170  2719.12  194.085  2625.33  193.889  485.863   17.454  477.358   17.749 8.504669 24.89269 
1 1 1  -15    3    7 o  222.826   8.0006  570.365   40.802  588.367   57.648  552.295   57.758  226.089   11.157  218.998   11.545 7.091095 16.05527 
1 1 1  -15    3    8 o  280.173   8.8653  901.861   56.868  964.068   80.340  839.393   80.508  289.396   12.137  269.905   13.050 19.49020 17.82161 
1 1 1  -15    3    9 o  384.113   10.650  1696.39   93.690  1719.56  132.210  1673.02  132.787  386.153   14.963  380.841   15.240 5.312408 21.35809 
1 1 1  -15    3   10 o  259.637   8.6381  774.930   51.343  766.583   72.084  783.524   73.146  257.858   12.229  260.692   12.274 -2.834412 17.32640 
1 1 1  -15    3   11 o  494.468   18.117  2832.05  205.011  2832.05  205.011   0.0000   0.0000  494.468   18.117  ?   ?  0.000000 18.11654 
1 1 1  -15    3   12 o  425.740   16.247  2098.23  158.273  2098.23  158.273   0.0000   0.0000  425.740   16.247  ?   ?  0.000000 16.24653 
1 1 1  -15    3   13 o  213.890   11.393  528.358   55.661  528.358   55.661   0.0000   0.0000  213.890   11.393  ?   ?  0.000000 11.39281 
1 1 1  -15    3   14 o  305.296   13.296  1078.08   92.835  1078.08   92.835   0.0000   0.0000  305.296   13.296  ?   ?  0.000000 13.29637 
1 1 1  -15    3   15 o  211.070   8.1101  512.937   39.169  474.717   54.808  552.836   55.999  202.518   11.857  218.706   11.206 -16.18817 16.31497 
1 1 1  -15    3   16 o  416.060   11.374  1999.18  108.382  2053.23  152.585  1944.15  153.975  420.166   15.870  408.609   16.472 11.55750 22.87274 
1 1 1  -15    3   17 o  271.966   12.590  857.550   78.284  857.550   78.284   0.0000   0.0000  271.966   12.590  ?   ?  0.000000 12.59035 
1 1 1  -15    3   18 o  282.147   9.1343  918.453   59.003  941.063   82.485  894.763   84.435  284.752   12.668  277.464   13.313 7.287476 18.37702 
1 1 1  -15    3   19 o  329.530   9.9269  1254.71   74.905  1243.48  104.690  1266.48  107.218  326.762   14.008  329.698   14.219 -2.935822 19.96043 
1 1 1  -15    3   20 o  389.372   10.729  1754.77   95.678   0.0000   0.0000  1754.77   95.678  ?   ?   389.372   10.729 0.000000 10.72912 
1 1 1  -15    3   21 o  253.755   8.4707  743.462   49.207   0.0000   0.0000  743.462   49.207  ?   ?   253.755   8.4707 0.000000 8.470747 
1 1 1  -15    3   23 o  215.512   7.9248  536.702   39.086   0.0000   0.0000  536.702   39.086  ?   ?   215.512   7.9248 0.000000 7.924778 
1 1 1  -15    3   24 o  257.811   13.284  781.193   78.244   0.0000   0.0000  781.193   78.244  ?   ?   257.811   13.284 0.000000 13.28362 
1 1 1  -15    3   25 o  161.411   12.126  307.074   44.540   0.0000   0.0000  307.074   44.540  ?   ?   161.411   12.126 0.000000 12.12553 
1 1 1  -15    3   26 o  141.768   11.997  238.330   38.624   0.0000   0.0000  238.330   38.624  ?   ?   141.768   11.997 0.000000 11.99713 
1 1 1  -15    3   27 o   94.100   7.4108  103.455   15.858   0.0000   0.0000  103.455   15.858  ?   ?    94.100   7.4108 0.000000 7.410839 
1 1 1  -15    3   28 o  164.518   7.6345  316.143   28.715   0.0000   0.0000  316.143   28.715  ?   ?   164.518   7.6345 0.000000 7.634511 
1 1 1  -15    3   29 o   50.530   8.9137   30.887   9.9482   0.0000   0.0000   30.887   9.9482  ?   ?    50.530   8.9137 0.000000 8.913702 
1 1 1  -15    3   30 o   61.111   9.6754   45.393   13.104   0.0000   0.0000   45.393   13.104  ?   ?    61.111   9.6754 0.000000 9.675409 
1 1 1  -15    3   31 o   19.623   8.5050  -0.6106   7.0653   0.0000   0.0000  -0.6106   7.0653  ?   ?    19.623   8.5050 0.000000 8.504997 
1 1 1  -15    3   32 o   19.138   8.2036   0.0509   6.4337   0.0000   0.0000   0.0509   6.4337  ?   ?    19.138   8.2036 0.000000 8.203604 
1 1 1  -15    3   33 o   75.664   7.6914   68.679   13.156   0.0000   0.0000   68.679   13.156  ?   ?    75.664   7.6914 0.000000 7.691447 
1 1 1  -15    3   34 o   20.895   8.8218   1.1132   7.2463   0.0000   0.0000   1.1132   7.2463  ?   ?    20.895   8.8218 0.000000 8.821766 
1 1 1  -15    3   35 o  121.841   7.4111  178.368   20.602   0.0000   0.0000  178.368   20.602  ?   ?   121.841   7.4111 0.000000 7.411140 
1 1 1  -15    3   36 o   20.019   8.4516   1.1635   6.6505   0.0000   0.0000   1.1635   6.6505  ?   ?    20.019   8.4516 0.000000 8.451578 
1 1 1  -15    4    1 o  728.626   24.685  6119.86  411.724   0.0000   0.0000  6119.86  411.724  ?   ?   728.626   24.685 0.000000 24.68480 
1 1 1  -15    4    2 o  992.214   23.014 11332.53  523.465 11764.70  740.465 10900.76  740.119  1008.45   32.070  970.320   33.322 38.12823 46.24795 
1 1 1  -15    4    3 o  677.859   16.327  5279.21  253.714  5168.22  358.945  5390.02  358.668  669.460   23.425  683.780   22.913 -14.31958 32.76802 
1 1 1  -15    4    4 o  865.308   20.284  8617.06  402.364  9069.35  569.326  8165.71  568.732  885.664   28.076  839.935   29.583 45.72943 40.78524 
1 1 1  -15    4    5 f  592.859   14.606  4038.35  198.511  3961.98  281.020  4114.42  280.456  586.124   20.948  597.382   20.510 -11.25824 29.31676 
1 1 1  -15    4    6 o  473.985   12.264  2581.89  133.152  2734.49  188.588  2430.19  188.025  487.235   16.910  459.152   17.897 28.08228 24.62228 
1 1 1  -15    4    7 o  184.707   7.5486  392.053   31.896  413.279   45.271  371.131   44.946  189.434   10.465  179.438   10.979 9.995987 15.16772 
1 1 1  -15    4    8 o  471.469   12.261  2556.71  132.407  2652.38  187.408  2461.36  187.096  479.442   17.078  461.716   17.709 17.72589 24.60251 
1 1 1  -15    4    9 o  597.626   14.768  4113.42  202.331  4167.96  286.057  4058.82  286.222  599.809   20.835  591.805   21.131 8.003906 29.67552 
1 1 1  -15    4   10 o  319.046   9.5670  1170.52   69.893  1152.84   98.607  1188.37   99.082  316.097   13.640  320.962   13.496 -4.865387 19.18848 
1 1 1  -15    4   11 o  193.427   7.8060  430.313   34.542  441.803   48.553  418.536   49.152  195.689   10.866  190.397   11.312 5.291718 15.68541 
1 1 1  -15    4   13 o  218.890   11.526  553.459   57.634  553.459   57.634   0.0000   0.0000  218.890   11.526  ?   ?  0.000000 11.52624 
1 1 1  -15    4   14 o  175.744   10.898  357.140   43.689  357.140   43.689   0.0000   0.0000  175.744   10.898  ?   ?  0.000000 10.89769 
1 1 1  -15    4   16 o  110.920   7.4749  142.085   18.896  122.006   26.363  163.300   27.098  102.184   11.451  118.617   10.060 -16.43319 15.24251 
1 1 1  -15    4   17 o  245.826   8.6228  696.646   48.518  695.805   67.938  697.521   69.311  244.993   12.134  245.242   12.368 -0.2491150 17.32682 
1 1 1  -15    4   18 o  106.341   7.6152  130.782   18.442  143.026   25.258  116.802   26.989  110.886   10.045   99.761   12.045 11.12502 15.68366 
1 1 1  -15    4   19 o  146.417   7.7154  247.470   25.806  246.798   35.736  248.203   37.304  145.732   10.773  146.063   11.227 -0.3311005 15.55951 
1 1 1  -15    4   20 o  118.401   6.9789  161.855   18.859   0.0000   0.0000  161.855   18.859  ?   ?   118.401   6.9789 0.000000 6.978874 
1 1 1  -15    4   22 o   53.552   7.8015   33.751   9.2962   0.0000   0.0000   33.751   9.2962  ?   ?    53.552   7.8015 0.000000 7.801483 
1 1 1  -15    4   23 o   99.258   12.222  116.432   27.223   0.0000   0.0000  116.432   27.223  ?   ?    99.258   12.222 0.000000 12.22174 
1 1 1  -15    4   24 o  293.925   9.0262  1001.89   60.747   0.0000   0.0000  1001.89   60.747  ?   ?   293.925   9.0262 0.000000 9.026199 
1 1 1  -15    4   25 o  103.288   12.423  127.002   28.826   0.0000   0.0000  127.002   28.826  ?   ?   103.288   12.423 0.000000 12.42341 
1 1 1  -15    4   26 o   44.963   14.533   23.707   17.073   0.0000   0.0000   23.707   17.073  ?   ?    44.963   14.533 0.000000 14.53282 
1 1 1  -15    4   27 o   58.490   15.118   42.960   20.417   0.0000   0.0000   42.960   20.417  ?   ?    58.490   15.118 0.000000 15.11792 
1 1 1  -15    4   28 o  114.576   7.1702  153.362   18.739   0.0000   0.0000  153.362   18.739  ?   ?   114.576   7.1702 0.000000 7.170244 
1 1 1  -15    4   29 f   43.591   9.3216   23.253   9.0330   0.0000   0.0000   23.253   9.0330  ?   ?    43.591   9.3216 0.000000 9.321576 
1 1 1  -15    4   30 o   68.485   7.7827   55.764   12.002   0.0000   0.0000   55.764   12.002  ?   ?    68.485   7.7827 0.000000 7.782678 
1 1 1  -15    4   31 o   26.341   9.8424   6.6042   7.9913   0.0000   0.0000   6.6042   7.9913  ?   ?    26.341   9.8424 0.000000 9.842390 
1 1 1  -15    4   32 o   95.895   8.7623  110.783   19.050   0.0000   0.0000  110.783   19.050  ?   ?    95.895   8.7623 0.000000 8.762333 
1 1 1  -15    4   33 o   38.894   10.582   19.174   9.6844   0.0000   0.0000   19.174   9.6844  ?   ?    38.894   10.582 0.000000 10.58220 
1 1 1  -15    4   34 o  110.300   7.4599  145.489   18.752   0.0000   0.0000  145.489   18.752  ?   ?   110.300   7.4599 0.000000 7.459935 
1 1 1  -15    4   35 o   9.6773   4.8276 -11.1962   4.3369   0.0000   0.0000 -11.1962   4.3369  ?   ?    9.6773   4.8276 0.000000 4.827623 
1 1 1  -15    4   36 o   25.531   9.6856   6.3957   7.8039   0.0000   0.0000   6.3957   7.8039  ?   ?    25.531   9.6856 0.000000 9.685616 
1 1 1  -15    5    1 o  395.084   10.760  1792.11   97.367  1870.35  137.871  1714.27  137.526  403.319   14.937  386.045   15.572 17.27359 21.57798 
1 1 1  -15    5    2 o  779.037   18.454  6976.79  329.572  7139.39  466.250  6814.43  465.919  786.533   25.894  768.282   26.494 18.25110 37.04591 
1 1 1  -15    5    3 o  289.945   8.9691  965.265   59.545  1028.95   84.276  901.782   84.142  299.147   12.315  279.953   13.148 19.19403 18.01462 
1 1 1  -15    5    4 o  1119.47   25.853 14466.61  663.463 14355.96  938.361 14577.22  938.197  1110.53   36.910  1119.20   36.616 -8.669922 51.99109 
1 1 1  -15    5    5 o  364.930   10.253  1529.63   85.689  1427.40  121.286  1631.52  121.080  352.081   15.062  376.563   14.051 -24.48206 20.59795 
1 1 1  -15    5    6 o  836.188   19.732  8059.68  378.239  7922.52  535.210  8196.53  534.611  826.131   28.302  840.503   27.784 -14.37140 39.66061 
1 1 1  -15    5    7 o  559.352   13.950  3598.26  178.882  3842.35  253.290  3355.36  252.666  576.844   19.181  538.721   20.496 38.12268 28.07136 
1 1 1  -15    5    8 o  592.836   14.652  4045.93  199.126  4144.44  281.781  3947.66  281.432  598.412   20.571  583.880   21.060 14.53198 29.43984 
1 1 1  -15    5    9 o  433.192   11.550  2159.23  114.598  2170.29  162.196  2148.20  161.937  433.469   16.352  431.243   16.410 2.226257 23.16626 
1 1 1  -15    5   10 o  370.321   10.424  1577.79   88.404  1601.92  125.050  1553.69  124.995  372.466   14.674  366.765   14.897 5.700592 20.91069 
1 1 1  -15    5   11 o  197.812   7.8645  450.078   35.592  420.598   50.181  479.921   50.490  190.822   11.525  203.966   10.837 -13.14406 15.81988 
1 1 1  -15    5   12 o  352.179   10.177  1428.02   82.076  1427.09  115.938  1428.94  116.209  351.278   14.428  351.500   14.452 -0.2220764 20.42139 
1 1 1  -15    5   13 o  249.622   12.168  720.023   69.419  720.023   69.419   0.0000   0.0000  249.622   12.168  ?   ?  0.000000 12.16760 
1 1 1  -15    5   14 o  237.861   11.936  654.122   64.878  654.122   64.878   0.0000   0.0000  237.861   11.936  ?   ?  0.000000 11.93618 
1 1 1  -15    5   15 o  228.813   11.808  605.826   61.731  605.826   61.731   0.0000   0.0000  228.813   11.808  ?   ?  0.000000 11.80843 
1 1 1  -15    5   16 o   99.975   10.666  116.571   24.068  116.571   24.068   0.0000   0.0000   99.975   10.666  ?   ?  0.000000 10.66605 
1 1 1  -15    5   17 o  219.367   8.3374  554.752   41.852  530.234   58.647  580.195   59.743  213.797   12.014  223.741   11.688 -9.944473 16.76174 
1 1 1  -15    5   18 o  108.840   7.7078  137.006   19.107  135.951   26.427  138.163   27.658  107.950   10.825  108.757   11.256 -0.8068390 15.61652 
1 1 1  -15    5   19 o  321.231   9.8150  1192.23   72.193  1135.00  101.065  1251.87  103.160  312.078   14.164  327.933   13.753 -15.85501 19.74206 
1 1 1  -15    5   20 o  230.866   11.982  619.581   63.196  619.581   63.196   0.0000   0.0000  230.866   11.982  ?   ?  0.000000 11.98162 
1 1 1  -15    5   21 o  132.195   7.0727  201.774   21.356   0.0000   0.0000  201.774   21.356  ?   ?   132.195   7.0727 0.000000 7.072722 
1 1 1  -15    5   22 o  121.341   6.9482  170.128   19.247   0.0000   0.0000  170.128   19.247  ?   ?   121.341   6.9482 0.000000 6.948248 
1 1 1  -15    5   23 o  269.226   8.5519  838.719   52.714   0.0000   0.0000  838.719   52.714  ?   ?   269.226   8.5519 0.000000 8.551942 
1 1 1  -15    5   24 o   68.145   7.2617   54.210   11.170   0.0000   0.0000   54.210   11.170  ?   ?    68.145   7.2617 0.000000 7.261658 
1 1 1  -15    5   26 o  222.702   8.0273  577.031   40.915   0.0000   0.0000  577.031   40.915  ?   ?   222.702   8.0273 0.000000 8.027324 
1 1 1  -15    5   27 o  114.584   12.460  158.091   32.203   0.0000   0.0000  158.091   32.203  ?   ?   114.584   12.460 0.000000 12.45974 
1 1 1  -15    5   28 o  150.129   12.434  272.301   42.411   0.0000   0.0000  272.301   42.411  ?   ?   150.129   12.434 0.000000 12.43431 
1 1 1  -15    5   29 o   62.132   7.7864   45.880   10.848   0.0000   0.0000   45.880   10.848  ?   ?    62.132   7.7864 0.000000 7.786365 
1 1 1  -15    5   30 o  104.850   7.1484  129.329   17.079   0.0000   0.0000  129.329   17.079  ?   ?   104.850   7.1484 0.000000 7.148429 
1 1 1  -15    5   31 o   68.823   7.7569   56.565   12.025   0.0000   0.0000   56.565   12.025  ?   ?    68.823   7.7569 0.000000 7.756910 
1 1 1  -15    5   32 o   77.324   7.4047   71.259   12.965   0.0000   0.0000   71.259   12.965  ?   ?    77.324   7.4047 0.000000 7.404705 
1 1 1  -15    5   33 o   69.939   9.3085   59.931   14.554   0.0000   0.0000   59.931   14.554  ?   ?    69.939   9.3085 0.000000 9.308491 
1 1 1  -15    5   34 o   80.454   8.8205   79.118   16.002   0.0000   0.0000   79.118   16.002  ?   ?    80.454   8.8205 0.000000 8.820498 
1 1 1  -15    5   35 o   36.974   9.5767   17.455   8.1815   0.0000   0.0000   17.455   8.1815  ?   ?    36.974   9.5767 0.000000 9.576722 
1 1 1  -15    5   36 o   35.701   10.092   16.384   8.6250   0.0000   0.0000   16.384   8.6250  ?   ?    35.701   10.092 0.000000 10.09218 
1 1 1  -15    6    1 o  430.464   11.392  2127.78  112.317  2268.51  159.181  1988.24  158.503  444.134   15.659  415.661   16.668 28.47238 22.86954 
1 1 1  -15    6    2 f  438.634   11.582  2209.62  116.365  2195.42  164.842  2223.74  164.291  436.785   16.492  439.613   16.330 -2.828461 23.20946 
1 1 1  -15    6    3 o  154.579   7.2375  274.633   25.576  283.586   36.272  265.781   36.068  156.883   10.140  151.833   10.426 5.049774 14.54339 
1 1 1  -15    6    4 f  366.312   10.276  1541.17   86.209  1555.14  121.940  1527.22  121.896  367.603   14.498  364.270   14.627 3.333069 20.59496 
1 1 1  -15    6    5 o  704.458   16.928  5710.63  273.377  5734.43  386.667  5686.85  386.561  704.136   23.989  701.180   24.084 2.955505 33.99318 
1 1 1  -15    6    6 o  796.116   18.880  7306.75  344.567  7693.05  487.516  6921.15  487.066  814.341   26.149  771.846   27.571 42.49554 37.99893 
1 1 1  -15    6    7 o  306.101   9.3078  1076.74   65.239  1160.93   92.707  994.153   91.823  317.506   12.763  293.669   13.677 23.83719 18.70687 
1 1 1  -15    6    8 o  907.880   21.361  9542.71  444.577  9479.65  628.958  9605.67  628.495  899.728   30.538  905.838   30.308 -6.110168 43.02529 
1 1 1  -15    6    9 f  499.701   12.837  2876.00  146.930  3029.15  208.093  2723.74  207.488  511.724   17.766  484.968   18.698 26.75555 25.79213 
1 1 1  -15    6   10 o  290.396   9.1132  969.873   60.593  968.036   85.994  971.685   85.392  289.619   12.985  290.183   12.868 -0.5640564 18.28151 
1 1 1  -15    6   11 o  232.503   8.2741  621.792   44.031  628.579   62.428  615.073   62.110  233.365   11.707  230.829   11.776 2.536545 16.60514 
1 1 1  -15    6   12 o   91.465   7.3316   96.693   15.244  103.259   21.692   90.285   21.427   94.189   10.209   87.902   10.864 6.286674 14.90845 
1 1 1  -15    6   13 f  302.966   13.343  1061.70   92.443  1061.70   92.443   0.0000   0.0000  302.966   13.343  ?   ?  0.000000 13.34289 
1 1 1  -15    6   14 o  218.065   11.673  549.967   58.142  549.967   58.142   0.0000   0.0000  218.065   11.673  ?   ?  0.000000 11.67326 
1 1 1  -15    6   15 f  275.046   12.787  876.271   80.404  876.271   80.404   0.0000   0.0000  275.046   12.787  ?   ?  0.000000 12.78682 
1 1 1  -15    6   16 o  318.529   13.807  1177.91  100.583  1177.91  100.583   0.0000   0.0000  318.529   13.807  ?   ?  0.000000 13.80729 
1 1 1  -15    6   17 f  308.488   9.6141  1098.25   67.907  1032.95   95.575  1164.82   96.503  298.022   14.029  316.734   13.320 -18.71143 19.34520 
1 1 1  -15    6   18 o  411.549   11.399  1960.28  107.439  1894.29  151.141  2027.70  152.755  402.478   16.415  416.625   16.024 -14.14642 22.93962 
1 1 1  -15    6   19 o  127.261   7.6261  187.094   22.146  180.307   30.679  194.480   32.002  124.418   10.865  129.243   10.903 -4.824974 15.39220 
1 1 1  -15    6   20 o  102.622   7.8070  122.004   18.229  108.886   24.795  137.433   26.890   96.293   11.457  108.429   10.969 -12.13609 15.86090 
1 1 1  -15    6   21 o  359.551   10.032  1496.75   82.607   0.0000   0.0000  1496.75   82.607  ?   ?   359.551   10.032 0.000000 10.03191 
1 1 1  -15    6   22 o   92.459   12.234  101.127   25.295   0.0000   0.0000  101.127   25.295  ?   ?    92.459   12.234 0.000000 12.23401 
1 1 1  -15    6   23 o   95.533   12.234  108.148   26.179   0.0000   0.0000  108.148   26.179  ?   ?    95.533   12.234 0.000000 12.23426 
1 1 1  -15    6   24 o  170.604   7.3166  336.838   28.549   0.0000   0.0000  336.838   28.549  ?   ?   170.604   7.3166 0.000000 7.316614 
1 1 1  -15    6   25 o   85.873   7.3988   85.975   14.423   0.0000   0.0000   85.975   14.423  ?   ?    85.873   7.3988 0.000000 7.398784 
1 1 1  -15    6   26 o   82.363   7.4310   79.334   13.880   0.0000   0.0000   79.334   13.880  ?   ?    82.363   7.4310 0.000000 7.431005 
1 1 1  -15    6   27 o   76.256   14.215   72.173   23.935   0.0000   0.0000   72.173   23.935  ?   ?    76.256   14.215 0.000000 14.21456 
1 1 1  -15    6   28 o   72.969   14.454   66.974   23.323   0.0000   0.0000   66.974   23.323  ?   ?    72.969   14.454 0.000000 14.45414 
1 1 1  -15    6   29 o  109.832   12.902  148.468   31.867   0.0000   0.0000  148.468   31.867  ?   ?   109.832   12.902 0.000000 12.90205 
1 1 1  -15    6   30 o   63.949   7.7827   48.774   11.175   0.0000   0.0000   48.774   11.175  ?   ?    63.949   7.7827 0.000000 7.782686 
1 1 1  -15    6   31 o   21.604   8.8445   2.2941   6.9697   0.0000   0.0000   2.2941   6.9697  ?   ?    21.604   8.8445 0.000000 8.844508 
1 1 1  -15    6   32 o   35.186   9.4983   15.431   7.8387   0.0000   0.0000   15.431   7.8387  ?   ?    35.186   9.4983 0.000000 9.498331 
1 1 1  -15    6   33 o   19.808   8.2003   1.5953   6.0802   0.0000   0.0000   1.5953   6.0802  ?   ?    19.808   8.2003 0.000000 8.200324 
1 1 1  -15    6   34 o   33.123   10.301   13.676   8.6490   0.0000   0.0000   13.676   8.6490  ?   ?    33.123   10.301 0.000000 10.30069 
1 1 1  -15    6   35 o   69.069   9.0569   59.124   13.995   0.0000   0.0000   59.124   13.995  ?   ?    69.069   9.0569 0.000000 9.056872 
1 1 1  -15    7    1 o   44.052   8.2541   22.984   8.0294   16.240   11.460   29.487   11.253   37.852   11.870   49.789   10.203 -11.93741 15.65223 
1 1 1  -15    7    2 o  484.368   12.436  2695.23  137.973  2762.84  195.569  2628.22  194.679  489.884   17.442  477.740   17.807 12.14346 24.92627 
1 1 1  -15    7    3 o  1226.85   28.247 17411.72  794.439 17658.79  1123.95 17165.03  1123.06  1229.31   39.936  1211.66   40.489 17.64771 56.87014 
1 1 1  -15    7    4 o  1139.59   26.345 15023.53  688.242 15444.19  973.566 14603.30  973.075  1149.77   36.985  1117.39   38.043 32.38257 53.05799 
1 1 1  -15    7    5 o  559.211   13.957  3595.30  178.928  3792.51  253.153  3398.44  252.932  573.237   19.292  542.384   20.378 30.85205 28.06150 
1 1 1  -15    7    6 o  358.716   10.192  1478.89   83.732  1555.64  118.653  1402.75  118.177  367.470   14.111  348.825   14.812 18.64511 20.45790 
1 1 1  -15    7    7 o  343.438   9.9399  1355.90   78.175  1395.46  110.800  1316.68  110.315  347.937   13.919  337.908   14.273 10.02963 19.93658 
1 1 1  -15    7    8 o  189.896   7.7368  414.614   33.610  470.990   48.150  361.045   46.936  202.178   10.424  176.811   11.645 25.36656 15.62873 
1 1 1  -15    7    9 o  302.621   9.2869  1053.17   64.351  1100.07   91.312  1006.88   90.703  308.825   12.926  295.355   13.431 13.46979 18.64104 
1 1 1  -15    7   10 o  319.943   9.5975  1177.70   70.314  1236.69   99.784  1119.52   99.097  327.308   13.326  311.288   13.922 16.01984 19.27209 
1 1 1  -15    7   11 o  160.861   7.5166  297.826   27.642  285.941   39.257  309.512   38.928  157.241   10.959  163.689   10.428 -6.448074 15.12781 
1 1 1  -15    7   12 o  634.606   15.645  4659.23  227.601  4413.41  322.059  4904.48  321.693  613.991   22.921  647.997   21.686 -34.00568 31.55426 
1 1 1  -15    7   13 o  407.566   11.196  1915.47  104.509  1848.93  147.987  1981.67  147.611  399.108   16.208  413.396   15.604 -14.28818 22.49875 
1 1 1  -15    7   14 o   65.653   12.863   51.493   18.667   51.493   18.667   0.0000   0.0000   65.653   12.863  ?   ?  0.000000 12.86306 
1 1 1  -15    7   15 o  358.405   14.761  1491.95  121.017  1491.95  121.017   0.0000   0.0000  358.405   14.761  ?   ?  0.000000 14.76059 
1 1 1  -15    7   16 o   68.059   11.588   54.975   17.433   54.975   17.433   0.0000   0.0000   68.059   11.588  ?   ?  0.000000 11.58823 
1 1 1  -15    7   17 o  145.359   10.844  245.356   35.873  245.356   35.873   0.0000   0.0000  145.359   10.844  ?   ?  0.000000 10.84355 
1 1 1  -15    7   18 o  135.186   7.6841  211.010   23.716  199.294   33.103  223.364   33.993  130.832   11.143  138.625   10.781 -7.793335 15.50490 
1 1 1  -15    7   19 o  241.378   12.285  677.191   67.752  677.191   67.752   0.0000   0.0000  241.378   12.285  ?   ?  0.000000 12.28455 
1 1 1  -15    7   20 o  171.752   7.9418  340.640   31.185  354.607   43.520  325.900   44.708  174.678   10.923  167.251   11.735 7.427719 16.03168 
1 1 1  -15    7   21 o  167.957   7.3878  325.627   28.376   0.0000   0.0000  325.627   28.376  ?   ?   167.957   7.3878 0.000000 7.387840 
1 1 1  -15    7   22 o  215.827   7.9023  538.223   39.032   0.0000   0.0000  538.223   39.032  ?   ?   215.827   7.9023 0.000000 7.902259 
1 1 1  -15    7   23 o  202.646   7.7075  474.947   35.740   0.0000   0.0000  474.947   35.740  ?   ?   202.646   7.7075 0.000000 7.707548 
1 1 1  -15    7   24 o   86.280   7.5261   86.717   14.737   0.0000   0.0000   86.717   14.737  ?   ?    86.280   7.5261 0.000000 7.526127 
1 1 1  -15    7   25 o  199.353   7.7391  461.486   35.301   0.0000   0.0000  461.486   35.301  ?   ?   199.353   7.7391 0.000000 7.739079 
1 1 1  -15    7   26 o   79.930   7.5230   74.833   13.623   0.0000   0.0000   74.833   13.623  ?   ?    79.930   7.5230 0.000000 7.522996 
1 1 1  -15    7   27 o   67.777   7.7173   54.190   11.778   0.0000   0.0000   54.190   11.778  ?   ?    67.777   7.7173 0.000000 7.717334 
1 1 1  -15    7   28 o   59.002   7.9217   41.411   10.444   0.0000   0.0000   41.411   10.444  ?   ?    59.002   7.9217 0.000000 7.921664 
1 1 1  -15    7   29 o  120.768   12.759  179.273   34.790   0.0000   0.0000  179.273   34.790  ?   ?   120.768   12.759 0.000000 12.75904 
1 1 1  -15    7   30 o   77.448   14.226   76.799   24.327   0.0000   0.0000   76.799   24.327  ?   ?    77.448   14.226 0.000000 14.22579 
1 1 1  -15    7   31 o   47.109   15.353   28.572   19.031   0.0000   0.0000   28.572   19.031  ?   ?    47.109   15.353 0.000000 15.35285 
1 1 1  -15    7   32 o   77.552   7.4718   71.720   13.119   0.0000   0.0000   71.720   13.119  ?   ?    77.552   7.4718 0.000000 7.471774 
1 1 1  -15    7   33 o   68.107   7.5468   55.704   11.586   0.0000   0.0000   55.704   11.586  ?   ?    68.107   7.5468 0.000000 7.546795 
1 1 1  -15    7   34 o   16.592   7.4644  -2.4753   5.9506   0.0000   0.0000  -2.4753   5.9506  ?   ?    16.592   7.4644 0.000000 7.464425 
1 1 1  -15    7   35 o   19.620   8.4634  -0.0002   6.9301   0.0000   0.0000  -0.0002   6.9301  ?   ?    19.620   8.4634 0.000000 8.463389 
1 1 1  -15    8    1 o  167.081   7.2255  320.753   27.610  319.146   39.422  322.300   38.682  166.447   10.383  167.290   10.134 -0.8431396 14.50886 
1 1 1  -15    8    2 o  371.006   10.310  1580.89   87.602  1528.97  124.441  1631.89  123.344  364.454   14.926  376.603   14.313 -12.14893 20.67945 
1 1 1  -15    8    3 o  525.200   13.239  3171.05  159.273  3311.02  225.878  3032.63  224.619  535.943   18.412  512.771   19.142 23.17230 26.55974 
1 1 1  -15    8    4 o  158.922   7.4074  290.364   26.912  288.557   38.805  292.038   37.356  158.161   10.767  159.159   10.294 -0.9985809 14.89574 
1 1 1  -15    8    5 o  121.677   7.1438  170.439   19.839  189.035   28.707  153.439   27.449  127.933   9.8645  115.111   10.518 12.82236 14.41992 
1 1 1  -15    8    6 o  490.132   12.632  2764.29  141.814  2751.85  200.679  2776.71  200.431  488.059   17.967  490.284   17.863 -2.224213 25.33537 
1 1 1  -15    8    7 o  285.650   9.0005  937.943   58.865  1045.15   83.532  832.181   82.966  301.212   12.122  268.545   13.520 32.66656 18.15859 
1 1 1  -15    8    8 o  560.352   14.070  3619.99  180.603  3659.13  255.641  3581.00  255.182  561.763   19.882  555.667   20.066 6.096436 28.24756 
1 1 1  -15    8    9 o  212.747   8.0305  520.515   39.095  525.957   55.639  515.209   54.945  213.501   11.409  211.305   11.385 2.195908 16.11794 
1 1 1  -15    8   10 o  360.154   10.295  1493.17   84.911  1533.30  120.377  1453.43  119.789  364.215   14.446  354.519   14.772 9.695709 20.66132 
1 1 1  -15    8   11 o  261.229   8.7180  785.214   52.135  887.506   74.232  685.646   73.237  277.328   11.702  243.462   13.171 33.86635 17.61883 
1 1 1  -15    8   12 o  531.287   13.556  3261.25  164.968  3352.01  233.602  3170.94  232.998  536.586   19.021  521.661   19.518 14.92554 27.25309 
1 1 1  -15    8   13 f  293.340   9.2668  991.083   62.238  857.059   88.114  1124.52   87.921  271.860   14.188  311.921   12.320 -40.06079 18.79000 
1 1 1  -15    8   14 o  102.059   7.5029  120.370   17.431  101.954   25.067  137.614   24.256   93.223   12.008  108.871   9.8243 -15.64790 15.51503 
1 1 1  -15    8   15 o  225.146   11.923  587.265   61.319  587.265   61.319   0.0000   0.0000  225.146   11.923  ?   ?  0.000000 11.92301 
1 1 1  -15    8   16 o  212.406   11.703  523.013   56.764  523.013   56.764   0.0000   0.0000  212.406   11.703  ?   ?  0.000000 11.70280 
1 1 1  -15    8   17 o   35.537   12.002   13.615   11.604   13.615   11.604   0.0000   0.0000   35.537   12.002  ?   ?  0.000000 12.00167 
1 1 1  -15    8   18 o   62.973   12.575   47.552   17.517   47.552   17.517   0.0000   0.0000   62.973   12.575  ?   ?  0.000000 12.57474 
1 1 1  -15    8   19 o  170.223   7.9278  334.473   30.851  309.640   43.476  359.663   43.787  163.080   11.707  175.992   10.907 -12.91217 16.00031 
1 1 1  -15    8   20 o  187.478   11.633  409.184   49.751   0.0000   0.0000  409.184   49.751  ?   ?   187.478   11.633 0.000000 11.63305 
1 1 1  -15    8   21 o  111.212   7.8219  143.296   19.814  136.725   27.736  150.145   28.316  107.968   11.377  113.266   11.045 -5.298607 15.85677 
1 1 1  -15    8   22 o  132.073   7.1875  201.708   21.680   0.0000   0.0000  201.708   21.680  ?   ?   132.073   7.1875 0.000000 7.187519 
1 1 1  -15    8   23 o  341.154   9.9306  1353.13   77.582   0.0000   0.0000  1353.13   77.582  ?   ?   341.154   9.9306 0.000000 9.930599 
1 1 1  -15    8   24 o   46.941   9.7417   26.577   10.139   0.0000   0.0000   26.577   10.139  ?   ?    46.941   9.7417 0.000000 9.741693 
1 1 1  -15    8   25 o   43.016   9.6625   22.448   9.2951   0.0000   0.0000   22.448   9.2951  ?   ?    43.016   9.6625 0.000000 9.662522 
1 1 1  -15    8   26 o   62.159   7.9137   45.658   11.021   0.0000   0.0000   45.658   11.021  ?   ?    62.159   7.9137 0.000000 7.913662 
1 1 1  -15    8   27 o   34.977   9.5473   14.867   7.8680   0.0000   0.0000   14.867   7.8680  ?   ?    34.977   9.5473 0.000000 9.547333 
1 1 1  -15    8   28 o  114.050   7.1071  152.243   18.489   0.0000   0.0000  152.243   18.489  ?   ?   114.050   7.1071 0.000000 7.107097 
1 1 1  -15    8   29 o  122.635   7.1619  176.530   20.047   0.0000   0.0000  176.530   20.047  ?   ?   122.635   7.1619 0.000000 7.161858 
1 1 1  -15    8   30 o  119.230   13.140  177.730   35.322   0.0000   0.0000  177.730   35.322  ?   ?   119.230   13.140 0.000000 13.14038 
1 1 1  -15    8   31 o   40.055   15.168   17.189   19.120   0.0000   0.0000   17.189   19.120  ?   ?    40.055   15.168 0.000000 15.16847 
1 1 1  -15    8   32 o   77.089   15.563   79.442   26.554   0.0000   0.0000   79.442   26.554  ?   ?    77.089   15.563 0.000000 15.56294 
1 1 1  -15    8   33 o  119.088   7.3523  169.004   19.974   0.0000   0.0000  169.004   19.974  ?   ?   119.088   7.3523 0.000000 7.352333 
1 1 1  -15    8   34 o   98.973   7.3429  117.404   16.542   0.0000   0.0000  117.404   16.542  ?   ?    98.973   7.3429 0.000000 7.342914 
1 1 1  -15    9    1 o  571.008   14.119  3746.18  184.820  3612.80  262.003  3878.29  260.751  559.653   20.456  580.018   19.639 -20.36499 28.35711 
1 1 1  -15    9    2 o  229.213   8.0111  603.467   42.030  581.557   59.831  624.813   59.056  224.742   11.653  233.019   11.087 -8.277191 16.08454 
1 1 1  -15    9    3 o  449.549   11.773  2322.99  121.222  2315.32  172.201  2330.52  170.677  448.155   16.791  449.657   16.586 -1.501709 23.60150 
1 1 1  -15    9    4 o  783.300   18.587  7075.45  333.767  7188.45  472.946  6963.33  471.094  786.749   26.259  774.193   26.583 12.55603 37.36597 
1 1 1  -15    9    5 o  282.028   8.8807  914.040   57.345  978.233   81.763  851.893   80.450  291.444   12.265  271.860   12.946 19.58325 17.83344 
1 1 1  -15    9    6 o  159.079   7.4307  291.058   27.023  280.841   38.692  300.787   37.759  155.944   10.892  161.478   10.253 -5.534424 14.95837 
1 1 1  -15    9    7 o  372.517   10.443  1596.26   89.097  1702.17  126.440  1491.80  125.568  384.084   14.386  359.377   15.276 24.70676 20.98363 
1 1 1  -15    9    8 f  358.177   10.229  1476.06   83.905  1590.82  119.039  1362.75  118.284  371.248   14.012  343.375   15.063 27.87256 20.57282 
1 1 1  -15    9    9 o  450.874   11.948  2342.29  123.386  2444.03  174.842  2241.34  174.149  459.461   16.627  439.787   17.307 19.67426 24.00003 
1 1 1  -15    9   10 o  200.537   7.9103  462.678   36.294  505.141   51.762  421.612   50.903  209.223   10.829  190.981   11.683 18.24225 15.92946 
1 1 1  -15    9   11 o  134.698   7.4308  209.037   22.857  242.537   33.071  178.399   31.626  144.843   10.021  123.953   11.252 20.88950 15.06799 
1 1 1  -15    9   12 o   89.421   7.5957   92.535   15.423   74.282   22.554  108.571   21.139   79.233   12.857   96.656   9.6700 -17.42313 16.08764 
1 1 1  -15    9   13 o  374.238   10.632  1615.31   91.125  1542.74  129.143  1687.26  128.599  364.464   15.492  381.415   14.735 -16.95139 21.38062 
1 1 1  -15    9   14 o  444.736   11.950  2285.87  121.728  2236.77  172.451  2334.63  171.849  438.005   17.208  447.684   16.774 -9.679321 24.03118 
1 1 1  -15    9   15 o  203.870   8.1403  478.994   37.968  428.533   53.893  528.720   53.499  192.128   12.301  213.752   10.954 -21.62370 16.47130 
1 1 1  -15    9   16 o   91.232   11.168   97.553   22.871   97.553   22.871   0.0000   0.0000   91.232   11.168  ?   ?  0.000000 11.16821 
1 1 1  -15    9   17 o  278.453   13.083  900.936   83.281  900.936   83.281   0.0000   0.0000  278.453   13.083  ?   ?  0.000000 13.08312 
1 1 1  -15    9   18 o  290.315   13.425  980.903   89.108  980.903   89.108   0.0000   0.0000  290.315   13.425  ?   ?  0.000000 13.42535 
1 1 1  -15    9   20 o  121.121   7.7017  169.730   21.274  160.946   29.913  178.721   30.262  117.304   11.262  123.766   10.773 -6.462151 15.58498 
1 1 1  -15    9   21 o  178.464   8.0700  368.253   32.931  366.935   46.452  369.585   46.691  177.361   11.486  177.999   11.504 -0.6370697 16.25676 
1 1 1  -15    9   22 o   95.599   6.1916  105.677   13.496   66.983   24.232  123.078   16.250   74.244   14.757  103.096   6.9156 -28.85159 16.29743 
1 1 1  -15    9   23 o   96.825   13.075  111.991   28.281   0.0000   0.0000  111.991   28.281  ?   ?    96.825   13.075 0.000000 13.07507 
1 1 1  -15    9   24 o  110.070   12.326  144.327   30.568   0.0000   0.0000  144.327   30.568  ?   ?   110.070   12.326 0.000000 12.32577 
1 1 1  -15    9   25 o   18.097   8.8704 -24.2693   12.488   0.0000   0.0000 -24.2693   12.488  ?   ?    18.097   8.8704 0.000000 8.870413 
1 1 1  -15    9   26 o   74.576   7.4608   65.295   12.584   0.0000   0.0000   65.295   12.584  ?   ?    74.576   7.4608 0.000000 7.460798 
1 1 1  -15    9   27 o   76.983   7.5516   69.753   13.156   0.0000   0.0000   69.753   13.156  ?   ?    76.983   7.5516 0.000000 7.551617 
1 1 1  -15    9   28 o  170.837   7.4363  341.774   29.053   0.0000   0.0000  341.774   29.053  ?   ?   170.837   7.4363 0.000000 7.436263 
1 1 1  -15    9   29 o  166.168   7.4189  324.434   28.189   0.0000   0.0000  324.434   28.189  ?   ?   166.168   7.4189 0.000000 7.418873 
1 1 1  -15    9   30 o   54.407   8.1808   35.723   9.8879   0.0000   0.0000   35.723   9.8879  ?   ?    54.407   8.1808 0.000000 8.180797 
1 1 1  -15    9   31 o   88.753   7.2573   93.386   14.637   0.0000   0.0000   93.386   14.637  ?   ?    88.753   7.2573 0.000000 7.257326 
1 1 1  -15    9   32 o   58.588   16.291   47.115   22.670   0.0000   0.0000   47.115   22.670  ?   ?    58.588   16.291 0.000000 16.29060 
1 1 1  -15    9   33 o   56.244   16.604   44.618   22.880   0.0000   0.0000   44.618   22.880  ?   ?    56.244   16.604 0.000000 16.60353 
1 1 1  -15   10    1 o  393.409   10.685  1778.19   96.280  1704.09  136.779  1850.96  135.550  384.610   15.545  400.962   14.772 -16.35242 21.44447 
1 1 1  -15   10    2 f  444.723   11.652  2273.42  118.693  2261.48  168.496  2285.19  167.227  442.902   16.625  445.254   16.411 -2.351868 23.36044 
1 1 1  -15   10    3 o  318.289   9.3965  1164.05   68.487  1221.66   97.773  1108.55   95.963  325.706   13.122  310.190   13.528 15.51657 18.84603 
1 1 1  -15   10    4 o  1002.91   23.368 11655.39  537.249 11976.77  760.832 11335.77  758.741  1010.80   32.878  982.783   33.727 28.01917 47.10065 
1 1 1  -15   10    5 o  140.204   7.1799  226.163   23.000  251.769   33.322  202.862   31.786  147.715   9.8973  132.453   10.556 15.26218 14.46990 
1 1 1  -15   10    6 o  207.851   7.8830  496.676   37.493  477.292   53.775  515.013   52.304  203.391   11.581  211.384   10.830 -7.992752 15.85551 
1 1 1  -15   10    7 o  380.296   10.564  1664.15   92.010  1753.58  130.823  1576.61  129.433  389.699   14.670  369.359   15.319 20.34003 21.21071 
1 1 1  -15   10    8 o  284.207   8.9879  929.078   58.485  907.887   83.212  949.765   82.218  280.413   12.980  286.890   12.531 -6.477448 18.04197 
1 1 1  -15   10    9 o  168.371   7.5232  326.213   28.965  319.326   41.422  332.803   40.518  166.217   10.931  169.761   10.462 -3.543900 15.13118 
1 1 1  -15   10   10 o  463.466   12.210  2477.39  129.615  2555.99  183.786  2399.60  182.825  469.379   17.109  454.622   17.575 14.75668 24.52754 
1 1 1  -15   10   11 o   45.184   9.3231   24.347   9.3365   51.473   14.865   6.6724   11.999   66.124   10.128   30.627   11.908 35.49676 15.63298 
1 1 1  -15   10   12 o  270.738   8.9187  844.136   55.279  928.343   78.662  761.978   77.699  283.381   12.137  256.466   13.261 26.91437 17.97619 
1 1 1  -15   10   13 o  280.330   9.0948  905.458   58.370  867.785   82.768  942.733   82.328  273.633   13.234  285.371   12.616 -11.73807 18.28361 
1 1 1  -15   10   14 o  484.975   12.742  2722.12  141.543  2736.59  200.566  2707.76  199.780  483.900   18.112  481.328   18.138 2.571991 25.63272 
1 1 1  -15   10   15 o  212.556   8.2426  520.759   40.088  542.719   57.166  499.511   56.231  216.424   11.564  207.545   11.868 8.879288 16.57043 
1 1 1  -15   10   16 o  272.846   13.021  864.590   81.210  864.590   81.210   0.0000   0.0000  272.846   13.021  ?   ?  0.000000 13.02115 
1 1 1  -15   10   17 o  408.887   16.298  1954.66  152.460  1954.66  152.460   0.0000   0.0000  408.887   16.298  ?   ?  0.000000 16.29760 
1 1 1  -15   10   19 o  247.329   12.651  712.574   71.489  712.574   71.489   0.0000   0.0000  247.329   12.651  ?   ?  0.000000 12.65061 
1 1 1  -15   10   20 o   57.737   12.974   40.310   16.752   40.310   16.752   0.0000   0.0000   57.737   12.974  ?   ?  0.000000 12.97383 
1 1 1  -15   10   21 o  154.076   11.209  277.296   39.319  277.296   39.319   0.0000   0.0000  154.076   11.209  ?   ?  0.000000 11.20866 
1 1 1  -15   10   22 o  178.621   6.3532  368.112   25.974  349.770   47.050  376.152   31.150  172.673   11.960  180.322   7.5522 -7.648499 14.14482 
1 1 1  -15   10   23 o  180.990   12.069  385.851   49.791   0.0000   0.0000  385.851   49.791  ?   ?   180.990   12.069 0.000000 12.06934 
1 1 1  -15   10   24 o   18.329   8.2264  -3.2820   7.1806   0.0000   0.0000  -3.2820   7.1806  ?   ?    18.329   8.2264 0.000000 8.226353 
1 1 1  -15   10   25 o   97.744   7.1758  111.401   15.967   0.0000   0.0000  111.401   15.967  ?   ?    97.744   7.1758 0.000000 7.175841 
1 1 1  -15   10   26 o  106.229   7.0744  131.704   17.130   0.0000   0.0000  131.704   17.130  ?   ?   106.229   7.0744 0.000000 7.074442 
1 1 1  -15   10   27 o  109.121   7.0554  139.237   17.555   0.0000   0.0000  139.237   17.555  ?   ?   109.121   7.0554 0.000000 7.055418 
1 1 1  -15   10   28 o  104.283   7.0359  127.532   16.722   0.0000   0.0000  127.532   16.722  ?   ?   104.283   7.0359 0.000000 7.035946 
1 1 1  -15   10   29 o   99.538   7.1017  116.629   16.099   0.0000   0.0000  116.629   16.099  ?   ?    99.538   7.1017 0.000000 7.101711 
1 1 1  -15   10   30 o   63.983   7.7160   48.942   11.089   0.0000   0.0000   48.942   11.089  ?   ?    63.983   7.7160 0.000000 7.715974 
1 1 1  -15   10   31 o   39.805   8.8761   19.613   7.8929   0.0000   0.0000   19.613   7.8929  ?   ?    39.805   8.8761 0.000000 8.876080 
1 1 1  -15   10   32 o   25.573   9.0561   7.0502   6.6393   0.0000   0.0000   7.0502   6.6393  ?   ?    25.573   9.0561 0.000000 9.056075 
1 1 1  -15   10   33 o  102.350   14.261  138.573   32.555   0.0000   0.0000  138.573   32.555  ?   ?   102.350   14.261 0.000000 14.26147 
1 1 1  -15   11    1 o  158.756   7.1498  289.720   25.954  295.027   37.113  284.640   36.310  159.975   10.173  157.125   10.134 2.849594 14.35927 
1 1 1  -15   11    2 o  346.258   9.8447  1377.82   78.066  1461.83  111.238  1296.28  109.584  356.250   13.646  335.360   14.287 20.89026 19.75657 
1 1 1  -15   11    3 f  240.008   8.1687  661.931   44.879  698.312   64.280  627.331   62.687  246.235   11.419  233.322   11.758 12.91301 16.38988 
1 1 1  -15   11    4 o  201.387   7.7408  466.189   35.670  430.123   51.086  500.502   49.828  193.075   11.595  208.443   10.461 -15.36815 15.61693 
1 1 1  -15   11    5 o  526.612   13.333  3194.92  160.832  3143.33  228.564  3245.52  226.354  520.929   19.172  529.480   18.678 -8.551392 26.76605 
1 1 1  -15   11    6 o  386.878   10.663  1722.30   94.476  1756.61  134.654  1689.02  132.588  389.961   15.091  382.361   15.156 7.599640 21.38816 
1 1 1  -15   11    7 o  120.887   7.1255  168.343   19.659  168.359   28.329  168.329   27.304  120.559   10.350  120.594   9.9652 -0.3511810E-01 14.36786 
1 1 1  -15   11    8 o  213.476   7.9617  524.188   38.895  520.437   55.658  527.767   54.375  212.310   11.478  213.850   11.130 -1.540176 15.98827 
1 1 1  -15   11    9 o  365.179   10.359  1535.72   86.632  1529.56  123.317  1541.72  121.730  363.559   14.827  365.062   14.575 -1.502869 20.79125 
1 1 1  -15   11   10 o   91.278   7.3890   96.327   15.329  111.094   22.354   83.216   21.062   97.736   10.123   84.274   11.177 13.46127 15.08012 
1 1 1  -15   11   11 o  473.974   12.407  2594.23  134.694  2874.87  191.250  2318.03  189.730  497.452   16.795  445.941   18.600 51.51151 25.06049 
1 1 1  -15   11   12 o  167.782   7.6574  324.260   29.375  326.496   42.365  322.191   40.766  167.915   11.067  166.853   10.714 1.062210 15.40406 
1 1 1  -15   11   13 o  143.546   7.5827  237.569   24.864  255.006   35.835  221.381   34.527  148.336   10.608  138.098   10.997 10.23816 15.27970 
1 1 1  -15   11   14 o  739.235   18.032  6382.28  305.583  6313.62  432.679  6450.61  431.642  727.607   25.982  735.854   25.627 -8.246887 36.49364 
1 1 1  -15   11   15 o   28.970   11.096   6.5546   10.305   6.5546   10.305   0.0000   0.0000   28.970   11.096  ?   ?  0.000000 11.09613 
1 1 1  -15   11   16 o  453.424   12.205  2381.61  126.747  2451.81  179.792  2312.25  178.709  457.724   17.165  444.264   17.582 13.46091 24.57133 
1 1 1  -15   11   17 o  128.271   10.762  191.477   31.356   0.0000   0.0000  191.477   31.356  ?   ?   128.271   10.762 0.000000 10.76239 
1 1 1  -15   11   18 o  498.260   18.908  2931.46  215.583  2931.46  215.583   0.0000   0.0000  498.260   18.908  ?   ?  0.000000 18.90809 
1 1 1  -15   11   19 o  183.417   11.624  391.728   48.624  391.728   48.624   0.0000   0.0000  183.417   11.624  ?   ?  0.000000 11.62379 
1 1 1  -15   11   20 o  144.166   11.294  242.743   37.028  242.743   37.028   0.0000   0.0000  144.166   11.294  ?   ?  0.000000 11.29390 
1 1 1  -15   11   21 o  121.862   11.234  174.176   31.032  174.176   31.032   0.0000   0.0000  121.862   11.234  ?   ?  0.000000 11.23446 
1 1 1  -15   11   22 o  229.036   12.466  616.469   65.207  616.469   65.207   0.0000   0.0000  229.036   12.466  ?   ?  0.000000 12.46606 
1 1 1  -15   11   23 o   78.022   12.436   73.300   21.497   0.0000   0.0000   73.300   21.497  ?   ?    78.022   12.436 0.000000 12.43620 
1 1 1  -15   11   24 o  162.182   7.3636  305.581   27.306   0.0000   0.0000  305.581   27.306  ?   ?   162.182   7.3636 0.000000 7.363600 
1 1 1  -15   11   25 o   86.255   7.1406   86.940   13.993   0.0000   0.0000   86.940   13.993  ?   ?    86.255   7.1406 0.000000 7.140610 
1 1 1  -15   11   26 o   23.454   8.9133   4.6516   6.6161   0.0000   0.0000   4.6516   6.6161  ?   ?    23.454   8.9133 0.000000 8.913337 
1 1 1  -15   11   27 o   84.690   7.1236   84.191   13.702   0.0000   0.0000   84.191   13.702  ?   ?    84.690   7.1236 0.000000 7.123562 
1 1 1  -15   11   28 o  102.190   7.0608  122.626   16.439   0.0000   0.0000  122.626   16.439  ?   ?   102.190   7.0608 0.000000 7.060770 
1 1 1  -15   11   29 o   16.983   7.5620  -2.0642   5.9409   0.0000   0.0000  -2.0642   5.9409  ?   ?    16.983   7.5620 0.000000 7.562030 
1 1 1  -15   11   30 o   22.350   8.5819   4.1831   6.1745   0.0000   0.0000   4.1831   6.1745  ?   ?    22.350   8.5819 0.000000 8.581876 
1 1 1  -15   11   31 o   33.766   9.3921   14.132   7.5339   0.0000   0.0000   14.132   7.5339  ?   ?    33.766   9.3921 0.000000 9.392106 
1 1 1  -15   11   32 o  146.079   7.2320  253.374   24.143   0.0000   0.0000  253.374   24.143  ?   ?   146.079   7.2320 0.000000 7.232022 
1 1 1  -15   12    1 o  163.199   7.2753  306.201   27.150  359.200   38.971  256.218   37.846  176.602   9.6629  148.915   11.168 27.68736 14.76776 
1 1 1  -15   12    2 o  486.102   12.434  2719.12  138.444  2844.38  196.754  2596.30  194.838  496.272   17.321  473.973   17.964 22.29916 24.95449 
1 1 1  -15   12    3 o  832.611   19.663  8017.72  375.306  8112.21  531.720  7923.90  529.809  833.315   27.873  823.445   28.108 9.869507 39.58468 
1 1 1  -15   12    4 o  368.237   10.265  1559.65   86.566  1631.04  123.316  1490.28  121.549  375.969   14.334  359.277   14.790 16.69165 20.59592 
1 1 1  -15   12    5 o  286.016   8.9082  940.645   58.338  1002.27   83.622  882.212   81.425  294.816   12.401  276.495   12.882 18.32172 17.88038 
1 1 1  -15   12    6 o  498.173   12.732  2860.54  145.289  3092.17  206.792  2634.75  204.173  516.706   17.483  476.545   18.726 40.16080 25.61861 
1 1 1  -15   12    7 o  388.640   10.695  1739.15   95.191  1850.05  135.863  1632.21  133.412  400.021   14.841  375.543   15.530 24.47766 21.48137 
1 1 1  -15   12    8 o  392.000   10.813  1770.03   97.079  1718.53  138.355  1819.98  136.251  385.201   15.701  396.599   15.013 -11.39795 21.72347 
1 1 1  -15   12    9 o  720.547   17.410  6020.96  287.587  6065.78  407.905  5976.66  405.525  718.550   24.800  713.218   24.840 5.332153 35.10126 
1 1 1  -15   12   10 o  631.625   15.570  4620.62  225.454  4623.33  320.089  4617.94  317.604  628.061   22.267  627.795   22.103 0.2657471 31.37427 
1 1 1  -15   12   11 o   99.290   7.2981  113.892   16.496  114.039   24.118  113.763   22.611   98.892   10.815   98.876   10.118 0.1560974E-01 14.80986 
1 1 1  -15   12   12 o  145.501   7.4534  243.997   24.778  227.884   35.750  258.893   34.373  140.100   11.225  149.557   10.085 -9.456909 15.08981 
1 1 1  -15   12   13 o  536.985   13.737  3342.52  168.964  3432.05  239.904  3254.39  238.010  541.164   19.369  526.727   19.746 14.43689 27.65988 
1 1 1  -15   12   14 o  283.590   13.164  933.470   85.347  933.470   85.347   0.0000   0.0000  283.590   13.164  ?   ?  0.000000 13.16385 
1 1 1  -15   12   15 o  481.311   12.733  2684.94  140.375  2605.45  199.318  2763.17  197.733  471.262   18.485  485.747   17.787 -14.48511 25.65317 
1 1 1  -15   12   16 o  250.780   8.8235  725.666   50.647  731.146   72.415  720.418   70.863  250.860   12.633  249.057   12.451 1.803848 17.73728 
1 1 1  -15   12   17 o  165.817   7.9351  317.392   30.076  314.193   43.377  320.354   41.738  164.324   11.589  166.051   11.027 -1.727203 15.99702 
1 1 1  -15   12   18 o  130.716   7.7288  197.520   23.057  200.152   33.240  195.079   32.010  130.992   11.176  129.365   10.895 1.626602 15.60752 
1 1 1  -15   12   19 o  212.976   12.169  528.785   59.166  528.785   59.166   0.0000   0.0000  212.976   12.169  ?   ?  0.000000 12.16903 
1 1 1  -15   12   20 o   65.853   12.711   52.227   18.493   52.227   18.493   0.0000   0.0000   65.853   12.711  ?   ?  0.000000 12.71058 
1 1 1  -15   12   21 o  123.453   11.304  179.029   31.637  179.029   31.637   0.0000   0.0000  123.453   11.304  ?   ?  0.000000 11.30401 
1 1 1  -15   12   22 o  277.356   13.730  910.257   87.026  910.257   87.026   0.0000   0.0000  277.356   13.730  ?   ?  0.000000 13.72980 
1 1 1  -15   12   23 o  151.533   12.078  272.229   41.609  272.229   41.609   0.0000   0.0000  151.533   12.078  ?   ?  0.000000 12.07781 
1 1 1  -15   12   24 o   98.281   7.4425  112.732   16.643   0.0000   0.0000  112.732   16.643  ?   ?    98.281   7.4425 0.000000 7.442459 
1 1 1  -15   12   25 o   51.874   13.375   33.516   16.007   0.0000   0.0000   33.516   16.007  ?   ?    51.874   13.375 0.000000 13.37452 
1 1 1  -15   12   26 o   49.973   8.3764   29.990   9.2568   0.0000   0.0000   29.990   9.2568  ?   ?    49.973   8.3764 0.000000 8.376378 
1 1 1  -15   12   27 o   62.482   7.4437   46.252   10.453   0.0000   0.0000   46.252   10.453  ?   ?    62.482   7.4437 0.000000 7.443737 
1 1 1  -15   12   28 o   66.614   7.2357   52.545   10.872   0.0000   0.0000   52.545   10.872  ?   ?    66.614   7.2357 0.000000 7.235670 
1 1 1  -15   12   29 o   21.716   8.3835   3.8061   5.9148   0.0000   0.0000   3.8061   5.9148  ?   ?    21.716   8.3835 0.000000 8.383526 
1 1 1  -15   12   30 o   39.078   8.8683   18.877   7.7619   0.0000   0.0000   18.877   7.7619  ?   ?    39.078   8.8683 0.000000 8.868259 
1 1 1  -15   12   31 o  140.887   7.0966  234.691   22.846   0.0000   0.0000  234.691   22.846  ?   ?   140.887   7.0966 0.000000 7.096571 
1 1 1  -15   13    1 o  168.735   10.534  328.424   40.544  328.424   40.544   0.0000   0.0000  168.735   10.534  ?   ?  0.000000 10.53394 
1 1 1  -15   13    2 o  878.846   20.706  8945.30  417.156  8792.75  591.190  9096.56  588.714  866.060   29.821  881.328   29.179 -15.26746 41.72191 
1 1 1  -15   13    3 o  199.452   7.7035  457.366   35.157  426.598   50.147  487.108   49.303  192.254   11.430  205.585   10.496 -13.33139 15.51773 
1 1 1  -15   13    4 o  230.347   8.0614  610.048   42.503  649.003   61.056  573.419   59.204  237.260   11.258  222.939   11.624 14.32095 16.18205 
1 1 1  -15   13    5 o  141.030   7.1274  228.914   22.968  234.343   33.289  223.981   31.731  142.388   10.267  139.217   10.009 3.170715 14.33879 
1 1 1  -15   13    6 o  240.920   8.2767  667.593   45.644  682.363   65.535  653.679   63.608  243.146   11.792  237.983   11.695 5.163864 16.60826 
1 1 1  -15   13    7 o  134.386   7.1607  207.967   21.980  193.771   31.964  220.702   30.275  129.295   10.885  138.203   9.6158 -8.907669 14.52395 
1 1 1  -15   13    8 o  385.373   10.692  1711.07   94.369  1698.11  134.701  1723.56  132.248  382.862   15.379  385.828   14.980 -2.966705 21.46880 
1 1 1  -15   13    9 o  216.829   8.0225  541.104   39.809  524.142   57.207  557.029   55.431  212.895   11.767  219.604   11.046 -6.709442 16.13956 
1 1 1  -15   13   10 o  246.016   8.4659  696.873   47.674  677.892   68.555  714.650   66.344  242.012   12.398  248.638   11.672 -6.625519 17.02777 
1 1 1  -15   13   11 o  298.422   9.2656  1026.23   63.310  1079.04   90.872  976.427   88.254  305.230   13.017  290.260   13.299 14.96933 18.60879 
1 1 1  -15   13   12 o  139.348   7.4121  223.870   23.593  246.228   34.537  204.309   32.305  145.768   10.404  132.666   10.713 13.10197 14.93345 
1 1 1  -15   13   13 o  152.360   11.119  269.415   38.567  269.415   38.567   0.0000   0.0000  152.360   11.119  ?   ?  0.000000 11.11853 
1 1 1  -15   13   14 o   51.705   13.495   32.132   16.164   32.132   16.164   0.0000   0.0000   51.705   13.495  ?   ?  0.000000 13.49540 
1 1 1  -15   13   15 o  393.599   11.091  1791.84   99.971  1702.25  142.574  1878.48  140.217  381.621   16.335  401.409   15.265 -19.78741 22.35745 
1 1 1  -15   13   16 o  389.624   15.615  1773.94  139.186   0.0000   0.0000  1773.94  139.186  ?   ?   389.624   15.615 0.000000 15.61457 
1 1 1  -15   13   17 o  305.259   9.6369  1077.24   67.354  1088.24   96.335  1066.72   94.206  305.464   13.793  302.486   13.620 2.977295 19.38429 
1 1 1  -15   13   18 o  202.160   8.2802  472.073   38.293  429.964   55.003  511.678   53.342  191.943   12.569  209.846   11.128 -17.90384 16.78774 
1 1 1  -15   13   19 o   78.767   8.5333   72.470   15.163   79.329   20.795   64.684   22.156   81.893   11.384   73.290   13.690 8.603180 17.80519 
1 1 1  -15   13   20 o   80.753   12.040   77.626   21.609   77.626   21.609   0.0000   0.0000   80.753   12.040  ?   ?  0.000000 12.04023 
1 1 1  -15   13   21 o  166.934   12.320  328.156   46.813  328.156   46.813   0.0000   0.0000  166.934   12.320  ?   ?  0.000000 12.31967 
1 1 1  -15   13   22 o   69.603   15.473   59.980   24.049   59.980   24.049   0.0000   0.0000   69.603   15.473  ?   ?  0.000000 15.47274 
1 1 1  -15   13   23 o   23.242   10.929 -15.2675   14.908 -15.2675   14.908   0.0000   0.0000   23.242   10.929  ?   ?  0.000000 10.92907 
1 1 1  -15   13   24 o   77.973   9.7375   72.348   17.027   0.0000   0.0000   72.348   17.027  ?   ?    77.973   9.7375 0.000000 9.737550 
1 1 1  -15   13   25 o   71.493   9.3990   61.023   15.032   0.0000   0.0000   61.023   15.032  ?   ?    71.493   9.3990 0.000000 9.399050 
1 1 1  -15   13   26 o  108.355   7.1231  137.402   17.595   0.0000   0.0000  137.402   17.595  ?   ?   108.355   7.1231 0.000000 7.123050 
1 1 1  -15   13   27 o  160.564   7.2809  302.140   26.730   0.0000   0.0000  302.140   26.730  ?   ?   160.564   7.2809 0.000000 7.280895 
1 1 1  -15   13   28 o   81.910   7.0382   79.121   13.088   0.0000   0.0000   79.121   13.088  ?   ?    81.910   7.0382 0.000000 7.038208 
1 1 1  -15   13   29 o   75.643   7.1458   67.752   12.245   0.0000   0.0000   67.752   12.245  ?   ?    75.643   7.1458 0.000000 7.145840 
1 1 1  -15   13   30 o   88.911   7.0465   93.531   14.245   0.0000   0.0000   93.531   14.245  ?   ?    88.911   7.0465 0.000000 7.046543 
1 1 1  -15   14    1 o  504.690   18.361  2948.52  212.080  2948.52  212.080   0.0000   0.0000  504.690   18.361  ?   ?  0.000000 18.36118 
1 1 1  -15   14    2 o  124.948   10.113  180.614   28.721  180.614   28.721   0.0000   0.0000  124.948   10.113  ?   ?  0.000000 10.11327 
1 1 1  -15   14    3 o  127.023   10.225  186.700   29.522  186.700   29.522   0.0000   0.0000  127.023   10.225  ?   ?  0.000000 10.22458 
1 1 1  -15   14    4 f   75.839   7.4486   66.674   12.783   81.451   17.947   51.458   18.211   83.642   9.5299   65.760   12.538 17.88160 15.74854 
1 1 1  -15   14    5 o   40.940   9.6658   20.047   8.9252   12.911   13.074   26.275   12.214   35.936   12.710   46.848   11.467 -10.91272 17.11825 
1 1 1  -15   14    6 o  539.156   13.573  3356.16  167.630  3469.50  238.443  3245.40  235.709  546.282   19.069  528.153   19.501 18.12909 27.27524 
1 1 1  -15   14    7 o  403.260   10.998  1874.06  101.581  1868.44  145.072  1879.48  142.282  401.509   15.792  402.794   15.437 -1.284607 22.08390 
1 1 1  -15   14    8 o  323.105   9.6012  1202.36   71.037  1222.42  101.845  1183.36   99.133  324.991   13.701  319.781   13.554 5.210663 19.27196 
1 1 1  -15   14    9 o   47.198   8.4235   26.386   8.7797   17.052   12.928   34.375   11.961   39.052   12.648   53.776   10.072 -14.72385 16.16898 
1 1 1  -15   14   10 o  135.862   7.2553  212.739   22.515  219.066   32.952  207.199   30.836  137.464   10.537  133.725   10.134 3.739151 14.61949 
1 1 1  -15   14   11 o  313.640   9.5060  1134.10   68.270  1192.38   98.008  1079.17   95.151  320.710   13.360  305.004   13.643 15.70599 19.09498 
1 1 1  -15   14   12 o  208.236   11.710  502.528   55.673  502.528   55.673   0.0000   0.0000  208.236   11.710  ?   ?  0.000000 11.70971 
1 1 1  -15   14   13 o  159.510   7.5529  293.312   27.540  322.775   40.129  267.081   37.864  166.913   10.541  151.699   10.962 15.21361 15.20800 
1 1 1  -15   14   14 o  148.584   7.6269  254.678   25.892  242.475   38.190  265.058   35.223  144.350   11.639  151.213   10.221 -6.862762 15.49010 
1 1 1  -15   14   15 o  137.779   10.655  220.621   33.394   0.0000   0.0000  220.621   33.394  ?   ?   137.779   10.655 0.000000 10.65536 
1 1 1  -15   14   16 o  134.276   7.6684  208.288   23.507  196.759   33.988  218.859   32.546  129.844   11.538  137.210   10.425 -7.365280 15.55041 
1 1 1  -15   14   17 f  323.920   9.9583  1213.95   73.859  1173.73  106.098  1251.77  102.882  316.794   14.649  327.570   13.731 -10.77649 20.07814 
1 1 1  -15   14   18 o  218.532   8.5382  552.134   42.692  505.367   61.498  595.634   59.312  207.882   12.969  226.221   11.474 -18.33902 17.31654 
1 1 1  -15   14   19 o  158.609   11.606  294.250   41.908  294.250   41.908   0.0000   0.0000  158.609   11.606  ?   ?  0.000000 11.60610 
1 1 1  -15   14   20 o  175.912   8.3179  358.805   33.448  375.338   49.068  344.454   45.716  178.826   12.039  171.389   11.706 7.436508 16.79211 
1 1 1  -15   14   21 o  109.231   8.4203  139.142   20.922  147.241   31.805  132.963   27.779  111.212   12.703  105.941   11.629 5.270813 17.22188 
1 1 1  -15   14   22 o   59.860   16.413   44.656   23.192   44.656   23.192   0.0000   0.0000   59.860   16.413  ?   ?  0.000000 16.41253 
1 1 1  -15   14   23 o  137.590   12.401  226.273   38.696  226.273   38.696   0.0000   0.0000  137.590   12.401  ?   ?  0.000000 12.40096 
1 1 1  -15   14   24 o   26.580   10.262   5.6154   8.8633   0.0000   0.0000   5.6154   8.8633  ?   ?    26.580   10.262 0.000000 10.26215 
1 1 1  -15   14   25 o   86.890   9.1299   89.651   17.914   0.0000   0.0000   89.651   17.914  ?   ?    86.890   9.1299 0.000000 9.129862 
1 1 1  -15   14   26 o   51.917   9.8629   32.926   11.309   0.0000   0.0000   32.926   11.309  ?   ?    51.917   9.8629 0.000000 9.862946 
1 1 1  -15   14   28 o  116.683   8.7696  162.368   23.286   0.0000   0.0000  162.368   23.286  ?   ?   116.683   8.7696 0.000000 8.769615 
1 1 1  -15   14   29 o   59.904   9.0423   43.614   12.031   0.0000   0.0000   43.614   12.031  ?   ?    59.904   9.0423 0.000000 9.042284 
1 1 1  -15   15    1 o  581.754   20.611  3931.59  274.438  3931.59  274.438   0.0000   0.0000  581.754   20.611  ?   ?  0.000000 20.61070 
1 1 1  -15   15    2 o  155.525   10.423  279.409   36.947  279.409   36.947   0.0000   0.0000  155.525   10.423  ?   ?  0.000000 10.42297 
1 1 1  -15   15    3 o  227.334   11.561  596.476   60.053  596.476   60.053   0.0000   0.0000  227.334   11.561  ?   ?  0.000000 11.56104 
1 1 1  -15   15    4 o  576.688   20.520  3871.99  270.848  3871.99  270.848   0.0000   0.0000  576.688   20.520  ?   ?  0.000000 20.52000 
1 1 1  -15   15    5 o   84.030   10.499   82.511   19.785   82.511   19.785   0.0000   0.0000   84.030   10.499  ?   ?  0.000000 10.49949 
1 1 1  -15   15    6 o  345.905   9.9250  1377.90   78.621  1394.60  112.563  1361.99  109.859  347.156   14.174  343.107   13.996 4.048889 19.91978 
1 1 1  -15   15    7 o  453.453   11.959  2373.01  124.204  2339.40  177.189  2405.48  174.153  448.576   17.263  455.073   16.722 -6.497009 24.03397 
1 1 1  -15   15    8 o  236.380   8.3030  643.300   44.923  635.141   64.760  650.867   62.370  234.294   12.098  237.290   11.500 -2.996246 16.69159 
1 1 1  -15   15    9 o  390.620   10.829  1760.66   96.882  1717.04  138.601  1802.33  135.476  384.320   15.765  394.015   15.026 -9.695282 21.77891 
1 1 1  -15   15   10 o  155.700   7.4044  279.319   26.353  288.597   38.377  271.039   36.252  157.838   10.669  152.981   10.399 4.857559 14.89832 
1 1 1  -15   15   11 o  164.984   7.5594  313.674   28.515  329.020   41.735  300.239   39.052  168.512   10.861  160.977   10.642 7.534332 15.20595 
1 1 1  -15   15   12 o  286.994   9.1651  949.872   60.222  925.808   86.812  972.194   83.611  282.341   13.451  289.565   12.626 -7.224152 18.44845 
1 1 1  -15   15   13 o  340.768   10.026  1340.76   78.234  1413.47  112.478  1272.62  108.889  348.667   14.101  330.711   14.397 17.95575 20.15240 
1 1 1  -15   15   14 o  291.061   12.939  984.222   86.117   0.0000   0.0000  984.222   86.117  ?   ?   291.061   12.939 0.000000 12.93876 
1 1 1  -15   15   15 o  127.858   7.5652  188.850   22.075  202.098   33.165  178.311   29.579  131.714   11.087  123.767   10.525 7.947166 15.28674 
1 1 1  -15   15   16 o   44.655   12.984   23.641   14.083   23.641   14.083   0.0000   0.0000   44.655   12.984  ?   ?  0.000000 12.98359 
1 1 1  -15   15   17 f   13.096   6.4902 -17.3640   7.3390 -17.3640   7.3390   0.0000   0.0000   13.096   6.4902  ?   ?  0.000000 6.490234 
1 1 1  -15   15   18 o  224.086   8.5767  580.964   43.977  543.150   63.785  615.226   60.716  215.366   12.980  229.747   11.565 -14.38130 17.38453 
1 1 1  -15   15   19 o  247.131   8.9597  708.115   50.676  687.481   73.704  726.616   69.790  241.826   13.347  249.115   12.258 -7.289337 18.12178 
1 1 1  -15   15   20 o  174.909   8.2366  355.063   32.934  349.262   48.652  359.970   44.743  172.126   12.413  175.204   11.199 -3.078461 16.71813 
1 1 1  -15   15   21 o   68.754   9.5849   56.101   14.697   15.513   24.353   79.352   18.432   43.558   16.957   81.872   10.030 -38.31459 19.70144 
1 1 1  -15   15   22 o   53.351   11.416   34.739   13.540   57.770   22.151   21.000   17.109   68.268   14.596   43.045   14.573 25.22284 20.62582 
1 1 1  -15   15   23 o  140.989   8.3372  232.590   26.826  248.771   39.963  219.318   36.193  144.188   12.204  135.531   11.765 8.657471 16.95211 
1 1 1  -15   15   24 o  168.775   9.9473  336.902   38.316   0.0000   0.0000  336.902   38.316  ?   ?   168.775   9.9473 0.000000 9.947299 
1 1 1  -15   15   25 o   96.728   9.1338  111.110   20.014   0.0000   0.0000  111.110   20.014  ?   ?    96.728   9.1338 0.000000 9.133762 
1 1 1  -15   15   26 o   79.413   8.9256   75.325   15.968   0.0000   0.0000   75.325   15.968  ?   ?    79.413   8.9256 0.000000 8.925593 
1 1 1  -15   15   27 o   49.658   9.6283   30.288   10.565   0.0000   0.0000   30.288   10.565  ?   ?    49.658   9.6283 0.000000 9.628285 
1 1 1  -15   15   28 o   73.094   8.7540   64.230   14.377   0.0000   0.0000   64.230   14.377  ?   ?    73.094   8.7540 0.000000 8.753967 
1 1 1  -15   16    1 o  315.457   13.434  1149.34   96.931  1149.34   96.931   0.0000   0.0000  315.457   13.434  ?   ?  0.000000 13.43439 
1 1 1  -15   16    2 o  271.570   12.467  851.553   77.405  851.553   77.405   0.0000   0.0000  271.570   12.467  ?   ?  0.000000 12.46662 
1 1 1  -15   16    3 o  286.523   12.815  948.374   83.960  948.374   83.960   0.0000   0.0000  286.523   12.815  ?   ?  0.000000 12.81489 
1 1 1  -15   16    4 o  480.967   17.798  2686.75  195.902  2686.75  195.902   0.0000   0.0000  480.967   17.798  ?   ?  0.000000 17.79814 
1 1 1  -15   16    5 o  244.839   11.985  692.758   67.064  692.758   67.064   0.0000   0.0000  244.839   11.985  ?   ?  0.000000 11.98486 
1 1 1  -15   16    6 o   85.701   10.942   85.981   21.007   85.981   21.007   0.0000   0.0000   85.701   10.942  ?   ?  0.000000 10.94170 
1 1 1  -15   16    7 o  575.667   14.440  3838.17  190.415  3653.47  270.978  4018.34  267.629  558.304   21.211  586.302   19.941 -27.99792 29.11244 
1 1 1  -15   16    8 o  452.989   12.029  2370.97  124.804  2213.17  178.302  2522.55  174.751  435.531   17.896  465.673   16.395 -30.14209 24.27104 
1 1 1  -15   16    9 o  295.577   9.1911  1006.94   62.202  1015.35   89.540  999.094   86.475  295.942   13.232  293.646   12.877 2.295868 18.46344 
1 1 1  -15   16   10 o   77.776   7.6408   70.231   13.448   78.157   19.498   63.040   18.572   81.630   10.675   73.026   11.471 8.604195 15.66976 
1 1 1  -15   16   11 o  503.673   13.061  2939.71  150.680  2850.01  214.911  3026.44  211.321  492.917   19.055  508.497   18.157 -15.57983 26.32063 
1 1 1  -15   16   12 o   80.108   7.5838   74.479   13.761   70.999   20.581   77.294   18.507   77.469   11.974   81.233   10.160 -3.763512 15.70365 
1 1 1  -15   16   13 o  202.559   11.065  475.621   51.188   0.0000   0.0000  475.621   51.188  ?   ?   202.559   11.065 0.000000 11.06547 
1 1 1  -15   16   14 o  115.156   7.3973  153.245   19.425  186.432   29.339  127.344   25.919  126.642   10.192  104.370   10.998 22.27193 14.99443 
1 1 1  -15   16   15 o  187.927   11.754  410.901   50.383  410.901   50.383   0.0000   0.0000  187.927   11.754  ?   ?  0.000000 11.75379 
1 1 1  -15   16   16 o  146.180   11.333  249.202   37.682  249.202   37.682   0.0000   0.0000  146.180   11.333  ?   ?  0.000000 11.33315 
1 1 1  -15   16   17 o   66.071   8.4090   51.199   12.449   47.778   18.170   54.224   17.089   62.892   13.032   67.422   11.467 -4.530136 17.35815 
1 1 1  -15   16   18 o   95.824   8.0057  106.790   17.426   99.263   25.858  113.052   23.586   91.350   12.690   98.084   10.661 -6.734352 16.57365 
1 1 1  -15   16   19 o  105.507   8.2346  129.608   19.759  156.906   30.927  110.779   25.686  115.256   11.875   96.657   11.839 18.59915 16.76817 
1 1 1  -15   16   20 o   89.890   8.3855   94.534   17.081   87.748   26.273   99.502   22.479   85.066   13.956   91.619   10.917 -6.552650 17.71909 
1 1 1  -15   16   21 o   78.481   8.7053   72.516   15.399   51.668   24.922   85.392   19.585   64.161   16.762   84.831   10.281 -20.66992 19.66385 
1 1 1  -15   16   22 o  199.785   8.5389  466.224   39.017  497.461   58.033  440.456   52.708  204.262   12.453  192.424   12.009 11.83778 17.29949 
1 1 1  -15   16   23 o  181.755   8.4255  386.780   35.010  422.759   52.066  357.086   47.301  187.948   12.149  172.756   12.019 15.19217 17.08954 
1 1 1  -15   16   24 o   73.558   6.5680   63.329   10.959   78.233   24.405   59.565   12.265   79.288   13.935   71.056   7.6501 8.231514 15.89689 
1 1 1  -15   16   25 o   96.643   7.0517  109.517   15.515   0.0000   0.0000  109.517   15.515  ?   ?    96.643   7.0517 0.000000 7.051712 
1 1 1  -15   16   26 o   39.979   9.0073   19.633   8.0566   0.0000   0.0000   19.633   8.0566  ?   ?    39.979   9.0073 0.000000 9.007339 
1 1 1  -15   16   27 o   96.735   11.870  115.389   25.772   0.0000   0.0000  115.389   25.772  ?   ?    96.735   11.870 0.000000 11.87007 
1 1 1  -15   16   28 o   55.416   9.3734   37.570   11.484   0.0000   0.0000   37.570   11.484  ?   ?    55.416   9.3734 0.000000 9.373366 
1 1 1  -15   17    1 o  591.562   14.671  4041.91  198.959  3760.94  283.433  4314.86  279.352  567.620   21.822  608.891   20.040 -41.27130 29.62827 
1 1 1  -15   17    2 o  280.495   8.7395  905.256   56.128  888.654   81.184  920.459   77.686  277.303   12.805  282.366   12.029 -5.062744 17.56905 
1 1 1  -15   17    3 o  289.664   12.903  969.959   85.464  969.959   85.464   0.0000   0.0000  289.664   12.903  ?   ?  0.000000 12.90262 
1 1 1  -15   17    4 o  192.147   11.027  426.755   48.368  426.755   48.368   0.0000   0.0000  192.147   11.027  ?   ?  0.000000 11.02696 
1 1 1  -15   17    5 o  447.404   16.929  2327.42  173.318  2327.42  173.318   0.0000   0.0000  447.404   16.929  ?   ?  0.000000 16.92893 
1 1 1  -15   17    6 o  198.938   11.248  457.834   51.089  457.834   51.089   0.0000   0.0000  198.938   11.248  ?   ?  0.000000 11.24825 
1 1 1  -15   17    7 o  223.633   11.689  578.824   59.717  578.824   59.717   0.0000   0.0000  223.633   11.689  ?   ?  0.000000 11.68893 
1 1 1  -15   17    8 o  298.134   13.333  1030.68   90.896  1030.68   90.896   0.0000   0.0000  298.134   13.333  ?   ?  0.000000 13.33326 
1 1 1  -15   17    9 o  180.411   7.6147  374.981   31.422  391.387   45.976  360.601   43.044  183.831   10.959  176.472   10.690 7.358780 15.30975 
1 1 1  -15   17   10 o  408.002   16.136  1940.94  150.627  1940.94  150.627   0.0000   0.0000  408.002   16.136  ?   ?  0.000000 16.13611 
1 1 1  -15   17   11 o  126.982   7.4375  186.102   21.556  158.192   31.303  211.271   29.727  116.366   11.902  135.024   9.6677 -18.65884 15.33359 
1 1 1  -15   17   12 o  178.705   10.782  370.262   43.966   0.0000   0.0000  370.262   43.966  ?   ?   178.705   10.782 0.000000 10.78207 
1 1 1  -15   17   13 o  200.978   8.0397  465.938   36.967  467.562   54.023  464.509   50.693  200.598   11.800  200.097   11.095 0.5015717 16.19653 
1 1 1  -15   17   14 o  441.774   17.324  2294.25  175.107  2294.25  175.107   0.0000   0.0000  441.774   17.324  ?   ?  0.000000 17.32392 
1 1 1  -15   17   15 o   21.783   9.1816   0.5459   7.8293   8.4547   13.030  -3.9231   9.7946   32.592   12.479   21.744   9.6941 10.84855 15.80174 
1 1 1  -15   17   16 o  176.379   7.9259  359.570   31.966  367.612   47.408  352.866   43.285  177.482   11.718  174.081   10.901 3.401077 16.00425 
1 1 1  -15   17   17 o  300.409   9.6507  1046.79   66.376  928.401   96.225  1154.26   91.678  280.532   15.017  314.096   12.759 -33.56430 19.70548 
1 1 1  -15   17   18 o  347.031   10.384  1402.34   82.518  1535.62  120.167  1283.41  113.513  360.460   14.572  329.126   15.085 31.33350 20.97386 
1 1 1  -15   17   19 o  182.074   8.2505  385.049   34.348  425.952   51.913  353.201   45.808  190.169   11.969  173.249   11.601 16.92065 16.66802 
1 1 1  -15   17   20 o   64.029   9.1664   48.674   13.071   52.211   21.915   46.721   16.286   64.865   15.032   62.032   11.885 2.833214 19.16269 
1 1 1  -15   17   21 o  104.329   8.1959  127.394   19.445  143.340   30.663  116.668   25.148  109.299   12.460   98.890   11.295 10.40869 16.81780 
1 1 1  -15   17   22 o  150.940   8.1888  266.422   28.229  285.063   43.171  252.498   37.311  154.265   12.309  145.651   11.262 8.613861 16.68371 
1 1 1  -15   17   23 o   41.760   11.488   21.430   11.340   44.488   21.106   12.072   13.446   59.169   15.410   34.828   12.812 24.34137 20.04052 
1 1 1  -15   17   24 o   24.016   8.8387   5.4849   6.3999   52.828   17.775  -1.5666   6.8600   65.290   12.328   18.799   8.2591 46.49184 14.83850 
1 1 1  -15   17   25 f   55.453   7.7889   36.722   9.6289   0.0000   0.0000   36.722   9.6289  ?   ?    55.453   7.7889 0.000000 7.788903 
1 1 1  -15   17   26 o  135.865   7.0099  216.600   21.759   0.0000   0.0000  216.600   21.759  ?   ?   135.865   7.0099 0.000000 7.009876 
1 1 1  -15   17   27 o  108.459   6.7887  138.196   16.795   0.0000   0.0000  138.196   16.795  ?   ?   108.459   6.7887 0.000000 6.788713 
1 1 1  -15   18    1 o  271.663   8.5331  849.194   53.076  861.188   76.944  838.306   73.310  273.009   12.326  269.423   11.899 3.585144 17.13208 
1 1 1  -15   18    2 o  373.342   10.297  1605.99   88.043  1631.78  126.723  1581.92  122.412  375.310   14.757  369.597   14.476 5.713379 20.67187 
1 1 1  -15   18    3 o  146.309   7.0131  246.465   23.454  256.947   34.603  237.557   31.899  149.034   10.189  143.329   9.7668 5.704941 14.11422 
1 1 1  -15   18    4 o  316.549   9.3023  1154.21   67.431  1247.28   97.401  1068.54   93.444  328.328   12.966  303.743   13.453 24.58450 18.68448 
1 1 1  -15   18    5 o  102.138   10.588  121.513   24.433  121.513   24.433   0.0000   0.0000  102.138   10.588  ?   ?  0.000000 10.58833 
1 1 1  -15   18    6 o  242.384   12.021  680.162   66.584  680.162   66.584   0.0000   0.0000  242.384   12.021  ?   ?  0.000000 12.02061 
1 1 1  -15   18    7 o  340.779   14.258  1348.37  111.139  1348.37  111.139   0.0000   0.0000  340.779   14.258  ?   ?  0.000000 14.25791 
1 1 1  -15   18    8 o  290.421   13.167  978.487   87.436  978.487   87.436   0.0000   0.0000  290.421   13.167  ?   ?  0.000000 13.16717 
1 1 1  -15   18    9 o   90.860   11.141   96.733   22.720   96.733   22.720   0.0000   0.0000   90.860   11.141  ?   ?  0.000000 11.14076 
1 1 1  -15   18   10 o  160.468   7.4988  296.856   27.509  261.517   40.496  327.136   37.486  149.914   11.880  168.147   9.7668 -18.23305 15.37964 
1 1 1  -15   18   11 o   46.229   11.237   25.689   11.791   0.0000   0.0000   25.689   11.791  ?   ?    46.229   11.237 0.000000 11.23691 
1 1 1  -15   18   12 o  172.307   7.6291  342.445   30.061  338.719   44.245  345.639   40.968  170.718   11.370  172.653   10.399 -1.934998 15.40850 
1 1 1  -15   18   13 o  281.793   13.336  925.095   85.906  925.095   85.906   0.0000   0.0000  281.793   13.336  ?   ?  0.000000 13.33610 
1 1 1  -15   18   14 o  213.503   8.2726  526.390   40.413  490.390   59.065  558.079   55.415  205.043   12.627  219.214   11.063 -14.17061 16.78757 
1 1 1  -15   18   15 o  183.248   7.9658  388.064   33.383  355.041   49.297  416.033   45.369  174.233   12.424  189.191   10.502 -14.95778 16.26768 
1 1 1  -15   18   16 o  230.272   8.5316  613.692   44.959  606.652   66.044  619.771   61.376  227.617   12.707  230.456   11.655 -2.838867 17.24303 
1 1 1  -15   18   17 o  247.391   8.8284  709.793   49.988  755.809   73.980  671.132   67.810  253.704   12.761  239.191   12.409 14.51266 17.79965 
1 1 1  -15   18   18 o  340.798   10.333  1355.28   80.638  1376.65  117.561  1336.30  110.816  340.069   15.118  335.586   14.438 4.483429 20.90471 
1 1 1  -15   18   19 o   73.465   9.0013   63.695   14.843   78.517   26.018   56.543   18.073   80.026   14.725   68.403   11.960 11.62277 18.97038 
1 1 1  -15   18   20 o   48.664   10.025   28.704   10.812   29.031   19.108   28.550   13.113   49.059   15.319   48.241   11.926 0.8180046 19.41382 
1 1 1  -15   18   21 o  148.726   8.0435  258.325   27.322  287.295   41.776  236.672   36.117  155.240   11.828  141.083   11.260 14.15707 16.33080 
1 1 1  -15   18   22 o   46.611   10.778   26.695   11.286   45.849   22.048   19.894   13.138   60.062   15.803   40.724   12.700 19.33716 20.27370 
1 1 1  -15   18   23 o  116.587   8.1212  159.850   21.570  158.663   33.994  160.651   27.907  113.809   13.279  115.853   10.626 -2.043938 17.00697 
1 1 1  -15   18   24 o  102.101   8.2818  123.243   19.218  169.182   30.685   93.594   24.652  118.187   11.470   87.055   12.729 31.13172 17.13405 
1 1 1  -15   18   25 o  135.174   7.1439  214.406   22.059   0.0000   0.0000  214.406   22.059  ?   ?   135.174   7.1439 0.000000 7.143891 
1 1 1  -15   18   26 o   60.362   7.2061   43.284   9.7748   0.0000   0.0000   43.284   9.7748  ?   ?    60.362   7.2061 0.000000 7.206131 
1 1 1  -15   19    1 o  282.214   8.7209  916.896   56.353  871.936   81.711  957.679   77.822  274.460   13.024  287.910   11.816 -13.44965 17.58525 
1 1 1  -15   19    2 o  303.865   9.0886  1063.40   63.239  1055.43   91.643  1070.64   87.376  301.913   13.273  304.246   12.555 -2.332794 18.27026 
1 1 1  -15   19    3 o  213.131   7.8116  522.938   38.102  458.131   55.745  579.760   52.198  198.807   12.291  224.096   10.187 -25.28888 15.96439 
1 1 1  -15   19    4 f  173.557   7.3178  346.834   29.050  328.206   42.897  362.612   39.481  168.306   11.182  177.162   9.7588 -8.855423 14.84116 
1 1 1  -15   19    5 o  158.863   7.1779  290.674   26.073  287.641   38.261  293.303   35.627  157.575   10.654  159.252   9.8062 -1.677353 14.48030 
1 1 1  -15   19    6 o  387.181   15.409  1744.09  136.497  1744.09  136.497   0.0000   0.0000  387.181   15.409  ?   ?  0.000000 15.40908 
1 1 1  -15   19    7 o   53.883   12.535   34.922   15.191   34.922   15.191   0.0000   0.0000   53.883   12.535  ?   ?  0.000000 12.53489 
1 1 1  -15   19    8 o  174.083   11.090  351.371   44.027  351.371   44.027   0.0000   0.0000  174.083   11.090  ?   ?  0.000000 11.08999 
1 1 1  -15   19    9 o  214.380   11.782  533.110   57.680  533.110   57.680   0.0000   0.0000  214.380   11.782  ?   ?  0.000000 11.78198 
1 1 1  -15   19   11 o   64.147   7.8238   48.074   11.267   28.564   17.452   62.019   14.754   49.137   14.500   72.788   9.0363 -23.65078 17.08479 
1 1 1  -15   19   12 o  174.499   7.6557  351.327   30.551  347.740   45.268  354.328   41.400  172.898   11.486  174.768   10.380 -1.869736 15.48160 
1 1 1  -15   19   13 o  166.462   7.5752  319.866   28.832  349.586   42.800  295.175   39.011  173.423   10.819  159.317   10.744 14.10570 15.24790 
1 1 1  -15   19   14 o  294.662   9.4329  1005.06   63.637  948.007   92.326  1056.69   87.834  284.404   14.206  300.932   12.761 -16.52792 19.09568 
1 1 1  -15   19   15 o   73.693   8.3307   63.518   13.827   74.057   20.175   54.183   18.988   79.006   11.475   67.063   12.818 11.94242 17.20354 
1 1 1  -15   19   16 o   90.134   7.9395   94.611   16.238   93.834   25.641   95.131   20.981   88.610   13.010   89.890   10.372 -1.280357 16.63812 
1 1 1  -15   19   17 f  205.557   8.3097  490.357   39.077  526.918   58.640  461.153   52.409  211.643   12.137  198.181   11.586 13.46249 16.77958 
1 1 1  -15   19   18 o  174.800   8.0691  355.140   32.247  406.010   49.219  316.881   42.685  185.581   11.628  163.947   11.429 21.63364 16.30400 
1 1 1  -15   19   19 o  122.786   7.9458  175.807   22.246  210.477   35.338  153.050   28.631  133.136   11.697  113.578   11.139 19.55865 16.15268 
1 1 1  -15   19   20 o  111.287   8.0400  144.885   20.373  154.208   32.518  138.861   26.140  113.159   12.757  108.104   10.687 5.055130 16.64247 
1 1 1  -15   19   21 o   96.320   8.0773  108.958   17.671  126.461   28.154   97.580   22.699  102.318   12.246   90.100   11.233 12.21801 16.61754 
1 1 1  -15   19   22 o  140.364   8.1765  231.259   26.196  264.447   41.415  209.125   33.822  147.995   12.319  132.057   11.280 15.93719 16.70288 
1 1 1  -15   19   23 o   9.0716   4.4443  -6.1294   3.1220 -27.1861   15.548  -5.2448   3.1869   20.639   10.070   9.6606   4.6775 10.97819 11.10296 
1 1 1  -15   19   24 o  142.454   8.1658  239.494   26.555  253.517   41.236  229.557   34.711  143.768   12.640  137.809   11.081 5.958481 16.80937 
1 1 1  -15   19   25 o   36.294   11.531   15.883   10.782   0.0000   0.0000   15.883   10.782  ?   ?    36.294   11.531 0.000000 11.53123 
1 1 1  -15   20    1 o  169.440   7.1554  330.509   27.731  318.664   40.781  340.696   37.821  165.909   10.781  171.736   9.6455 -5.827316 14.46586 
1 1 1  -15   20    2 o  129.647   6.8061  193.654   20.157  203.939   30.141  185.332   27.113  132.674   9.9832  126.520   9.4154 6.153999 13.72276 
1 1 1  -15   20    3 o  359.944   10.008  1494.25   82.499  1585.41  119.430  1411.05  114.095  369.654   14.119  348.648   14.305 21.00586 20.09989 
1 1 1  -15   20    4 o  100.694   6.8331  117.055   15.680  114.062   23.430  119.482   21.102   98.906   10.494  101.451   9.1722 -2.544876 13.93712 
1 1 1  -15   20    5 o  293.973   8.9940  996.175   60.541  993.243   88.010  998.809   83.410  292.605   13.154  293.615   12.420 -1.010223 18.09114 
1 1 1  -15   20    6 o   93.093   7.0550  100.199   14.944  102.625   22.759   98.360   19.814   93.687   10.794   91.897   9.5441 1.790298 14.40804 
1 1 1  -15   20    7 o   99.831   10.880  116.413   24.497  116.413   24.497   0.0000   0.0000   99.831   10.880  ?   ?  0.000000 10.87976 
1 1 1  -15   20    8 o  276.858   12.893  890.146   81.607  890.146   81.607   0.0000   0.0000  276.858   12.893  ?   ?  0.000000 12.89328 
1 1 1  -15   20   10 o  292.201   13.421  994.158   89.662  994.158   89.662   0.0000   0.0000  292.201   13.421  ?   ?  0.000000 13.42121 
1 1 1  -15   20   11 o   93.304   11.285  102.229   23.648  102.229   23.648   0.0000   0.0000   93.304   11.285  ?   ?  0.000000 11.28515 
1 1 1  -15   20   12 o  120.123   7.2539  166.770   19.883  203.135   29.841  137.739   26.663  132.182   9.9202  108.525   10.863 23.65670 14.71104 
1 1 1  -15   20   13 o  206.001   8.0390  490.302   37.891  510.393   55.903  473.228   51.535  209.270   11.699  201.625   11.193 7.644608 16.19155 
1 1 1  -15   20   14 o   98.626   7.6039  112.884   17.059  139.640   25.350   90.738   23.063  109.259   10.240   87.530   11.793 21.72910 15.61890 
1 1 1  -15   20   15 o  136.784   7.9490  216.972   24.818  224.568   38.051  211.348   32.741  138.121   12.141  134.358   10.719 3.763580 16.19540 
1 1 1  -15   20   16 o   57.696   9.4411   39.648   12.056   57.910   19.619   28.568   15.281   69.163   12.847   48.485   13.334 20.67794 18.51584 
1 1 1  -15   20   17 o  286.924   9.4217  959.788   61.888  950.886   91.087  967.421   84.346  282.663   14.101  285.974   12.899 -3.310883 19.11111 
1 1 1  -15   20   18 o  169.770   8.1066  335.580   31.459  339.588   48.365  332.641   41.418  168.963   12.577  168.015   10.811 0.9477844 16.58438 
1 1 1  -15   20   19 o  192.789   11.183  439.960   49.212   0.0000   0.0000  439.960   49.212  ?   ?   192.789   11.183 0.000000 11.18305 
1 1 1  -15   20   20 o   59.839   9.6983   43.062   12.849   61.890   23.314   34.849   15.399   70.238   14.939   52.975   12.820 17.26252 19.68560 
1 1 1  -15   20   21 f   95.007   8.1384  106.249   17.555  104.600   27.996  107.318   22.535   92.145   13.667   94.655   10.565 -2.510651 17.27471 
1 1 1  -15   20   22 o   56.812   9.6503   39.128   12.119   43.311   22.664   37.453   14.342   57.930   16.354   54.927   11.746 3.003452 20.13509 
1 1 1  -15   20   23 o  151.930   8.1844  272.144   28.400  334.825   44.610  229.424   36.828  166.160   11.788  137.402   11.806 28.75865 16.68354 
1 1 1  -15   20   24 o   76.639   8.6230   70.215   14.887   57.966   25.704   76.398   18.262   66.032   16.909   79.322   10.285 -13.28983 19.79090 
1 1 1  -15   21    1 o   53.207   7.8973   33.263   9.3409   38.076   13.977   29.378   12.557   56.468   11.193   49.477   11.317 6.990566 15.91725 
1 1 1  -15   21    2 o  143.400   6.9542  236.903   22.793  206.593   33.910  261.882   30.784  133.320   11.199  150.548   8.9603 -17.22838 14.34213 
1 1 1  -15   21    3 o  201.727   7.5377  468.643   34.797  508.956   51.598  435.017   47.126  209.737   10.768  193.883   10.644 15.85332 15.14019 
1 1 1  -15   21    4 o  117.926   6.8324  160.380   18.391  183.737   27.957  142.562   24.419  125.876   9.7648  110.791   9.7126 15.08444 13.77263 
1 1 1  -15   21    5 o  245.885   8.2214  696.679   46.277  703.583   67.926  690.698   63.219  246.357   12.064  244.250   11.321 2.107147 16.54431 
1 1 1  -15   21    6 o  147.805   10.714  253.576   36.056  253.576   36.056   0.0000   0.0000  147.805   10.714  ?   ?  0.000000 10.71392 
1 1 1  -15   21    7 o   80.231   7.1625   74.625   13.035  112.484   20.302   48.067   17.003   98.370   9.1059   63.404   12.140 34.96595 15.17558 
1 1 1  -15   21    8 o   54.688   10.480   35.694   12.660   0.0000   0.0000   35.694   12.660  ?   ?    54.688   10.480 0.000000 10.47956 
1 1 1  -15   21    9 o  158.014   11.059  290.293   39.809  290.293   39.809   0.0000   0.0000  158.014   11.059  ?   ?  0.000000 11.05949 
1 1 1  -15   21   10 o  172.903   11.406  347.799   44.956  347.799   44.956   0.0000   0.0000  172.903   11.406  ?   ?  0.000000 11.40570 
1 1 1  -15   21   11 o  130.267   11.214  198.160   33.163  198.160   33.163   0.0000   0.0000  130.267   11.214  ?   ?  0.000000 11.21422 
1 1 1  -15   21   12 o  235.899   12.464  649.704   67.164  649.704   67.164   0.0000   0.0000  235.899   12.464  ?   ?  0.000000 12.46400 
1 1 1  -15   21   13 f   39.399   9.8802   18.693   8.9066   26.210   13.017   12.076   12.213   46.564   12.089   34.541   12.278 12.02250 17.23055 
1 1 1  -15   21   14 o  148.050   7.7688  253.961   26.275  268.397   40.936  243.847   34.264  151.142   11.911  144.444   10.418 6.697754 15.82378 
1 1 1  -15   21   15 o   38.432   11.511   17.489   10.934   40.812   21.828   9.6776   12.633   57.625   15.971   32.960   12.363 24.66463 20.19706 
1 1 1  -15   21   16 o  118.551   7.8156  163.553   21.122  220.821   33.539  125.911   27.192  136.975   10.768  102.921   11.734 34.05356 15.92579 
1 1 1  -15   21   17 o   10.771   5.3719 -14.0539   5.3559  -4.9050   12.750 -16.0143   5.9019   24.681   11.028   11.165   5.5795 13.51571 12.35924 
1 1 1  -15   21   18 o   81.343   8.2485   77.796   15.169   63.587   25.149   85.922   19.018   71.168   15.824   85.066   9.9395 -13.89796 18.68658 
1 1 1  -15   21   19 o   77.156   8.5846   70.362   14.927   58.838   25.253   76.551   18.506   68.018   16.390   80.000   10.332 -11.98213 19.37478 
1 1 1  -15   21   20 o  108.016   8.0787  137.024   19.860  159.502   32.658  123.835   25.016  114.702   12.629  101.651   10.906 13.05034 16.68583 
1 1 1  -15   21   21 o   18.608   8.0039  -0.3320   6.1643 -27.2806   12.929   7.5965   7.0127   17.845   8.8015   26.707   9.3193 -8.862322 12.81859 
1 1 1  -15   21   22 o   55.111   9.7623   37.016   11.882   33.772   21.108   38.521   14.377   51.530   16.102   55.641   11.646 -4.110199 19.87197 
1 1 1  -15   21   23 o   84.570   8.5418   85.214   16.333  114.707   27.700   69.494   20.223   96.122   12.896   74.809   12.213 21.31367 17.76132 
1 1 1  -15   21   24 o   0.0000   0.0000 -54.7889   5.3379 -54.7889   5.3379   0.0000   0.0000   0.0000   0.0000  ?   ?  0.000000 0.000000 
1 1 1  -15   22    1 o  137.604   6.8352  218.176   21.494  214.412   31.859  221.319   29.120  135.957   10.299  138.299   9.2377 -2.342041 13.83459 
1 1 1  -15   22    2 o  141.273   6.8503  229.954   22.119  244.290   33.123  218.416   29.716  145.206   10.012  137.341   9.4967 7.865707 13.79948 
1 1 1  -15   22    3 o  150.585   7.0837  261.304   24.385  231.397   36.361  285.748   32.874  141.074   11.339  157.216   9.1609 -16.14238 14.57688 
1 1 1  -15   22    4 o  318.071   9.3078  1167.15   67.796  1230.54   99.039  1111.26   93.002  325.520   13.300  309.362   13.144 16.15796 18.69868 
1 1 1  -15   22    5 o  341.114   14.352  1354.65  111.980  1354.65  111.980   0.0000   0.0000  341.114   14.352  ?   ?  0.000000 14.35209 
1 1 1  -15   22    6 o  211.016   7.7897  513.298   37.618  497.577   55.704  526.477   51.005  206.997   11.788  213.230   10.466 -6.232834 15.76358 
1 1 1  -15   22    7 o   48.245   10.357   27.915   11.112   0.0000   0.0000   27.915   11.112  ?   ?    48.245   10.357 0.000000 10.35659 
1 1 1  -15   22    8 o   85.870   7.0761   85.426   13.806   92.142   21.542   80.744   17.985   88.606   10.830   83.082   9.6206 5.523613 14.48613 
1 1 1  -15   22    9 o  163.692   7.3526  309.165   27.520  287.030   41.350  326.766   36.873  156.936   11.575  167.911   9.6195 -10.97462 15.05037 
1 1 1  -15   22   10 o  102.826   11.108  123.992   25.769  123.992   25.769   0.0000   0.0000  102.826   11.108  ?   ?  0.000000 11.10807 
1 1 1  -15   22   11 o  168.501   11.468  331.434   44.034  331.434   44.034   0.0000   0.0000  168.501   11.468  ?   ?  0.000000 11.46776 
1 1 1  -15   22   12 o  136.839   11.288  219.322   35.095  219.322   35.095   0.0000   0.0000  136.839   11.288  ?   ?  0.000000 11.28771 
1 1 1  -15   22   13 o  158.176   11.739  293.742   42.264  293.742   42.264   0.0000   0.0000  158.176   11.739  ?   ?  0.000000 11.73907 
1 1 1  -15   22   14 o   86.218   7.8803   86.745   15.404   97.739   25.671   80.560   19.255   90.360   12.746   82.505   10.412 7.854477 16.45821 
1 1 1  -15   22   15 f  151.582   7.7576  266.931   26.868  289.091   42.138  251.750   34.877  156.411   11.840  146.396   10.461 10.01585 15.79919 
1 1 1  -15   22   16 o  118.571   7.7479  163.807   20.945  174.450   33.763  157.150   26.704  120.912   12.354  115.441   10.195 5.471344 16.01773 
1 1 1  -15   22   17 o  112.011   7.6857  146.447   19.616  154.801   31.230  141.003   25.209  113.684   12.172  109.158   10.192 4.526146 15.87582 
1 1 1  -15   22   18 o   63.723   15.551   51.307   22.513   51.307   22.513   0.0000   0.0000   63.723   15.551  ?   ?  0.000000 15.55062 
1 1 1  -15   22   19 o   41.991   15.228   18.782   18.893   18.782   18.893   0.0000   0.0000   41.991   15.228  ?   ?  0.000000 15.22778 
1 1 1  -15   22   20 o   90.285   8.2054   96.243   16.798   87.476   28.582  100.868   20.761   83.010   15.592   91.804   10.028 -8.793327 18.53843 
1 1 1  -15   22   21 o   52.030   9.6872   33.033   11.129   32.100   20.252   33.437   13.321   50.411   15.775   51.826   11.512 -1.414478 19.52908 
1 1 1  -15   22   22 o   60.346   9.1225   44.004   12.227   40.628   21.375   45.646   14.906   55.845   15.922   60.785   11.106 -4.940090 19.41244 
1 1 1  -15   22   23 o   56.721   9.8104   39.351   12.295   53.690   23.358   33.855   14.460   63.866   15.991   51.721   12.364 12.14486 20.21362 
1 1 1  -15   22   24 o   45.497   15.777   25.345   20.082   25.345   20.082   0.0000   0.0000   45.497   15.777  ?   ?  0.000000 15.77683 
1 1 1  -15   23    1 o  158.969   7.0290  291.141   25.552  279.401   37.930  300.895   34.575  155.196   10.727  161.299   9.3910 -6.103409 14.25708 
1 1 1  -15   23    2 o  148.231   6.9714  253.219   23.623  264.655   35.460  244.092   31.676  151.078   10.300  145.180   9.5710 5.898331 14.06047 
1 1 1  -15   23    3 o  307.016   9.1058  1087.50   64.017  1111.14   93.714  1066.81   87.658  309.222   13.251  303.166   12.640 6.055908 18.31306 
1 1 1  -15   23    4 o  365.206   14.949  1555.79  124.887  1555.79  124.887   0.0000   0.0000  365.206   14.949  ?   ?  0.000000 14.94855 
1 1 1  -15   23    5 o  158.208   7.1085  288.568   25.715  312.481   38.665  269.602   34.435  164.133   10.328  152.485   9.9044 11.64709 14.30995 
1 1 1  -15   23    6 o  287.768   12.206  962.060   80.338   0.0000   0.0000  962.060   80.338  ?   ?   287.768   12.206 0.000000 12.20580 
1 1 1  -15   23    7 o   89.689   7.0713   93.154   14.422  107.758   22.402   82.817   18.846   95.993   10.343   84.081   9.9715 11.91235 14.36684 
1 1 1  -15   23    8 o  181.722   7.5447  381.128   31.362  323.404   46.930  427.709   42.158  166.369   12.394  192.130   9.6020 -25.76065 15.67827 
1 1 1  -15   23    9 o  207.883   7.8660  499.111   37.419  464.930   55.662  527.295   50.543  199.556   12.226  213.093   10.378 -13.53725 16.03658 
1 1 1  -15   23   10 o  236.752   8.3465  648.232   45.229  597.471   66.842  691.102   61.428  225.859   12.964  243.669   11.025 -17.80946 17.01834 
1 1 1  -15   23   11 f   57.336   12.766   39.910   16.349   39.910   16.349   0.0000   0.0000   57.336   12.766  ?   ?  0.000000 12.76637 
1 1 1  -15   23   12 o  173.810   12.041  355.039   47.682  355.039   47.682   0.0000   0.0000  173.810   12.041  ?   ?  0.000000 12.04134 
1 1 1  -15   23   13 f  182.563   12.130  392.891   50.480  392.891   50.480   0.0000   0.0000  182.563   12.130  ?   ?  0.000000 12.13047 
1 1 1  -15   23   14 o  304.611   14.384  1106.61  100.158  1106.61  100.158   0.0000   0.0000  304.611   14.384  ?   ?  0.000000 14.38371 
1 1 1  -15   23   15 o  167.270   7.8089  325.474   29.861  328.179   46.676  323.600   38.852  166.168   12.341  165.908   10.266 0.2593079 16.05265 
1 1 1  -15   23   16 o  220.567   8.3943  567.637   42.367  601.935   65.080  542.409   55.814  224.635   12.689  214.007   11.418 10.62816 17.07024 
1 1 1  -15   23   17 o   92.364   7.9349  100.094   16.639  125.832   26.611   83.573   21.320  102.426   11.533   83.263   11.474 19.16212 16.26893 
1 1 1  -15   23   18 o   15.779   7.2995  -5.0438   6.2266 -20.4202   12.808  -0.2851   7.1252   19.349   9.3705   20.073   8.6192 -0.7236710 12.73172 
1 1 1  -15   23   19 o  113.329   7.9040  150.921   20.406  142.279   33.360  156.088   25.795  107.347   13.881  114.465   9.9282 -7.117783 17.06593 
1 1 1  -15   23   20 o   83.430   8.5009   82.662   16.032   52.401   28.029   97.375   19.544   62.879   18.327   90.207   9.5983 -27.32737 20.68807 
1 1 1  -15   23   21 o   25.910   10.102   5.2480   8.6542   20.609   17.147  -0.0025   10.025   41.994   14.577   23.795   10.221 18.19933 17.80344 
1 1 1  -15   23   22 o   98.283   8.0479  114.443   17.974  117.199   29.332  112.786   22.745   96.686   13.610   96.511   10.447 0.1750717 17.15684 
1 1 1  -15   23   23 o   57.939   16.968   44.891   23.976   44.891   23.976   0.0000   0.0000   57.939   16.968  ?   ?  0.000000 16.96757 
1 1 1  -15   24    1 o  181.206   9.7421  379.969   40.320   0.0000   0.0000  379.969   40.320  ?   ?   181.206   9.7421 0.000000 9.742077 
1 1 1  -15   24    2 o  249.997   11.160  724.327   63.797   0.0000   0.0000  724.327   63.797  ?   ?   249.997   11.160 0.000000 11.15993 
1 1 1  -15   24    3 o   87.972   10.853   90.826   21.423   90.826   21.423   0.0000   0.0000   87.972   10.853  ?   ?  0.000000 10.85266 
1 1 1  -15   24    4 o  128.292   6.9506  189.931   20.366  176.307   31.053  200.213   26.977  122.926   11.140  131.436   9.0078 -8.509888 14.32654 
1 1 1  -15   24    5 o  284.145   12.051  938.206   78.321   0.0000   0.0000  938.206   78.321  ?   ?   284.145   12.051 0.000000 12.05105 
1 1 1  -15   24    6 o  106.598   6.8988  131.339   16.768  135.951   25.783  127.958   22.074  107.872   10.562  104.855   9.2786 3.016769 14.05840 
1 1 1  -15   24    7 o  160.963   7.1978  299.065   26.493  302.204   40.097  296.633   35.293  161.081   10.923  159.856   9.6762 1.224747 14.59256 
1 1 1  -15   24    8 o  317.123   9.4155  1164.58   68.374  1172.89  100.315  1157.36   93.440  316.384   13.865  314.702   12.980 1.681976 18.99220 
1 1 1  -15   24    9 o  266.552   8.7205  822.578   53.215  769.640   78.465  867.665   72.414  256.083   13.413  272.730   11.609 -16.64648 17.73872 
1 1 1  -15   24   10 o   67.311   8.0590   53.108   12.189   55.260   17.959   51.271   16.596   67.838   11.987   65.397   11.489 2.440475 16.60333 
1 1 1  -15   24   11 o   35.080   11.215   14.099   10.186   40.075   18.491   2.7813   12.205   57.167   14.179   28.128   11.629 29.03912 18.33782 
1 1 1  -15   24   12 o  169.882   12.284  340.998   47.517  340.998   47.517   0.0000   0.0000  169.882   12.284  ?   ?  0.000000 12.28424 
1 1 1  -15   24   13 o  161.270   12.023  307.879   44.131  307.879   44.131   0.0000   0.0000  161.270   12.023  ?   ?  0.000000 12.02333 
1 1 1  -15   24   14 o  151.914   12.073  274.334   41.700  274.334   41.700   0.0000   0.0000  151.914   12.073  ?   ?  0.000000 12.07328 
1 1 1  -15   24   15 o  154.390   10.131  281.006   35.660   0.0000   0.0000  281.006   35.660  ?   ?   154.390   10.131 0.000000 10.13132 
1 1 1  -15   24   16 o  136.755   12.518  224.884   38.809  224.884   38.809   0.0000   0.0000  136.755   12.518  ?   ?  0.000000 12.51785 
1 1 1  -15   24   17 o  121.187   7.5852  171.816   20.967  179.871   34.211  166.971   26.535  121.999   12.405  118.643   9.8446 3.355911 15.83633 
1 1 1  -15   24   18 o   74.799   8.0100   66.182   13.521   67.602   23.033   65.435   16.702   73.349   14.211   73.694   10.156 -0.3450241 17.46748 
1 1 1  -15   24   19 o   55.303   9.4185   37.095   11.513   60.349   20.996   27.095   13.768   69.204   13.719   46.489   12.604 22.71461 18.63015 
1 1 1  -15   24   20 o   94.182   7.9947  104.941   17.098  142.221   29.313   85.717   21.050  107.757   12.074   83.766   11.246 23.99136 16.49963 
1 1 1  -15   24   21 o   72.695   8.6239   63.242   14.092   74.350   25.077   58.115   17.036   76.043   14.918   68.671   11.208 7.371986 18.65956 
1 1 1  -15   24   22 o   68.138   15.485   60.896   23.638   60.896   23.638   0.0000   0.0000   68.138   15.485  ?   ?  0.000000 15.48545 
1 1 1  -15   25    1 o  329.062   13.041  1259.91   98.183   0.0000   0.0000  1259.91   98.183  ?   ?   329.062   13.041 0.000000 13.04127 
1 1 1  -15   25    3 f  130.116   9.1383  196.368   27.085   0.0000   0.0000  196.368   27.085  ?   ?   130.116   9.1383 0.000000 9.138319 
1 1 1  -15   25    4 o  145.465   9.3135  245.412   30.895   0.0000   0.0000  245.412   30.895  ?   ?   145.465   9.3135 0.000000 9.313490 
1 1 1  -15   25    5 o   74.186   11.600   65.376   19.082   65.376   19.082   0.0000   0.0000   74.186   11.600  ?   ?  0.000000 11.60015 
1 1 1  -15   25    6 o  192.998   7.5286  430.125   33.245  429.535   50.212  430.586   44.362  191.937   11.464  192.540   10.086 -0.6029053 15.26903 
1 1 1  -15   25    7 o  189.818   7.5347  416.332   32.722  395.482   49.396  432.638   43.681  183.930   11.777  192.947   9.9087 -9.017807 15.39074 
1 1 1  -15   25    8 o  228.850   8.1434  606.133   42.654  548.671   63.609  653.082   57.497  216.142   12.896  236.770   10.620 -20.62814 16.70612 
1 1 1  -15   25    9 o  179.144   7.5835  371.521   31.073  309.434   46.785  420.527   41.565  161.987   12.700  190.071   9.5701 -28.08409 15.90238 
1 1 1  -15   25   10 o  110.633   11.892  145.019   29.688  145.019   29.688   0.0000   0.0000  110.633   11.892  ?   ?  0.000000 11.89225 
1 1 1  -15   25   11 o  225.758   8.2386  592.092   42.566  551.069   64.375  623.963   56.741  215.603   13.086  230.687   10.759 -15.08444 16.94118 
1 1 1  -15   25   12 o  163.906   7.6246  312.140   28.571  317.063   44.652  308.728   37.177  163.595   11.990  162.205   10.047 1.390366 15.64278 
1 1 1  -15   25   13 o   78.655   13.710   75.734   23.823   75.734   23.823   0.0000   0.0000   78.655   13.710  ?   ?  0.000000 13.71041 
1 1 1  -15   25   14 o  162.261   12.096  314.144   44.670  314.144   44.670   0.0000   0.0000  162.261   12.096  ?   ?  0.000000 12.09597 
1 1 1  -15   25   15 o  106.663   13.038  138.104   31.219  138.104   31.219   0.0000   0.0000  106.663   13.038  ?   ?  0.000000 13.03815 
1 1 1  -15   25   16 f  168.465   7.8047  331.912   30.060  392.991   47.782  291.906   38.671  181.243   11.561  156.511   10.845 24.73195 15.85117 
1 1 1  -15   25   17 o   32.420   10.350   12.308   8.6781   33.291   17.689   5.6571   9.9589   51.337   14.433   27.535   10.807 23.80201 18.03051 
1 1 1  -15   25   18 o  120.448   7.4997  170.342   20.605  207.848   33.866  148.296   25.964  131.151   11.376  111.173   10.305 19.97822 15.34972 
1 1 1  -15   25   19 o   50.205   9.6194   30.855   10.668   45.736   21.401   25.935   12.306   59.288   15.555   45.493   11.726 13.79466 19.47932 
1 1 1  -15   25   20 o   13.029   6.2321  -7.1263   5.2675   2.8130   15.756  -8.3770   5.5891   30.747   12.996   13.066   6.2936 17.68161 14.43976 
1 1 1  -15   25   21 o   40.264   15.780   15.121   21.204   15.121   21.204   0.0000   0.0000   40.264   15.780  ?   ?  0.000000 15.77968 
1 1 1  -15   25   22 f  147.604   13.686  275.066   45.783  275.066   45.783   0.0000   0.0000  147.604   13.686  ?   ?  0.000000 13.68605 
1 1 1  -15   26    1 o  104.212   10.280  126.825   24.238  126.825   24.238   0.0000   0.0000  104.212   10.280  ?   ?  0.000000 10.27954 
1 1 1  -15   26    2 o  203.159   10.148  478.818   47.111   0.0000   0.0000  478.818   47.111  ?   ?   203.159   10.148 0.000000 10.14765 
1 1 1  -15   26    3 o   61.398   9.9714   44.726   13.554   0.0000   0.0000   44.726   13.554  ?   ?    61.398   9.9714 0.000000 9.971439 
1 1 1  -15   26    4 o  227.561   10.687  602.049   55.593   0.0000   0.0000  602.049   55.593  ?   ?   227.561   10.687 0.000000 10.68658 
1 1 1  -15   26    5 o  245.019   8.1950  694.218   45.966  699.597   68.845  689.892   61.745  244.625   12.316  243.366   11.096 1.258850 16.57762 
1 1 1  -15   26    6 o  170.646   7.3146  336.643   28.548  308.115   43.597  358.056   37.772  162.122   11.812  175.515   9.4222 -13.39290 15.10935 
1 1 1  -15   26    7 o   83.798   7.0712   81.615   13.457   86.299   20.771   78.226   17.667   85.420   10.852   81.540   9.6373 3.879845 14.51341 
1 1 1  -15   26    8 o  170.174   7.4070  335.395   28.827  306.337   43.802  357.595   38.287  161.289   11.931  175.131   9.5728 -13.84280 15.29674 
1 1 1  -15   26    9 o  137.666   7.1786  219.755   22.577  257.562   35.885  194.987   29.045  148.093   10.641  128.974   9.8994 19.11874 14.53378 
1 1 1  -15   26   10 o   83.412   7.3903   81.188   13.986   83.810   23.258   79.703   17.504   83.428   12.549   82.177   9.4642 1.251122 15.71771 
1 1 1  -15   26   11 o  169.175   7.5200  332.582   29.092  322.005   45.241  340.038   37.987  164.706   12.066  170.274   9.7727 -5.567352 15.52684 
1 1 1  -15   26   12 f   61.355   8.4647   44.648   11.589   61.038   20.767   37.235   13.966   70.495   13.338   55.217   11.411 15.27873 17.55332 
1 1 1  -15   26   13 o   77.700   14.668   75.015   25.170   75.015   25.170   0.0000   0.0000   77.700   14.668  ?   ?  0.000000 14.66840 
1 1 1  -15   26   14 o   27.850   12.005  -0.4357   13.922  -0.4357   13.922   0.0000   0.0000   27.850   12.005  ?   ?  0.000000 12.00456 
1 1 1  -15   26   15 o  165.644   12.520  331.275   47.192  331.275   47.192   0.0000   0.0000  165.644   12.520  ?   ?  0.000000 12.52049 
1 1 1  -15   26   16 o   65.449   8.1560   50.922   11.972   14.822   23.175   64.065   13.983   41.697   16.450   73.426   8.4616 -31.72899 18.49828 
1 1 1  -15   26   17 o  117.126   7.5445  161.203   20.150  197.643   34.492  142.324   24.826  127.498   11.940  108.987   10.050 18.51099 15.60631 
1 1 1  -15   26   18 o   70.962   7.8080   59.783   12.492   65.517   22.170   57.116   15.121   71.853   13.963   68.638   9.8953 3.214783 17.11360 
1 1 1  -15   26   19 o   33.268   9.7403   13.467   7.9018  -0.9398   16.520   17.741   8.9977   29.671   12.931   37.870   10.156 -8.199200 16.44262 
1 1 1  -15   26   20 o   40.756   15.263   17.712   19.241   17.712   19.241   0.0000   0.0000   40.756   15.263  ?   ?  0.000000 15.26334 
1 1 1  -15   26   21 o  104.633   15.135  141.832   35.251  141.832   35.251   0.0000   0.0000  104.633   15.135  ?   ?  0.000000 15.13516 
1 1 1  -15   27    1 o  185.578   7.3303  397.600   31.124  346.506   46.573  438.832   41.838  172.201   11.870  194.537   9.4093 -22.33562 15.14736 
1 1 1  -15   27    2 o   85.844   9.0434   86.153   17.530   0.0000   0.0000   86.153   17.530  ?   ?    85.844   9.0434 0.000000 9.043433 
1 1 1  -15   27    3 o  204.564   10.167  486.741   47.529   0.0000   0.0000  486.741   47.529  ?   ?   204.564   10.167 0.000000 10.16703 
1 1 1  -15   27    4 o  183.325   9.8035  391.086   41.050   0.0000   0.0000  391.086   41.050  ?   ?   183.325   9.8035 0.000000 9.803464 
1 1 1  -15   27    5 o  128.830   9.0537  193.359   26.568   0.0000   0.0000  193.359   26.568  ?   ?   128.830   9.0537 0.000000 9.053654 
1 1 1  -15   27    6 o  149.371   7.2316  258.409   24.689  236.369   37.579  275.148   32.749  141.660   11.675  153.623   9.3433 -11.96381 14.95354 
1 1 1  -15   27    7 o  207.577   7.8122  499.742   37.109  465.972   56.135  525.955   49.456  198.670   12.387  212.092   10.202 -13.42107 16.04724 
1 1 1  -15   27    8 o  152.489   7.3246  269.807   25.530  262.414   39.691  275.025   33.343  148.981   11.716  153.320   9.5336 -4.339172 15.10447 
1 1 1  -15   27    9 o  174.383   7.4330  353.092   29.646  376.847   46.090  336.328   38.719  178.682   11.310  169.297   10.021 9.384201 15.11102 
1 1 1  -15   27   10 o  104.249   7.3293  126.666   17.404  137.792   28.550  120.086   21.956  107.401   11.789  100.890   9.6087 6.511078 15.20903 
1 1 1  -15   27   11 o  171.218   7.4977  341.244   29.358  373.924   46.182  319.081   38.031  177.493   11.410  164.513   10.133 12.97957 15.26040 
1 1 1  -15   27   12 o  229.818   8.1827  616.920   43.041  701.218   66.624  556.535   56.387  242.450   12.024  216.361   11.409 26.08904 16.57554 
1 1 1  -15   27   13 o   27.056   9.6619   7.4686   7.5719  -3.1506   17.090   10.062   8.4461   29.582   13.015   30.167   10.239 -0.5853596 16.55978 
1 1 1  -15   27   14 o  128.706   12.272  200.535   35.771  200.535   35.771   0.0000   0.0000  128.706   12.272  ?   ?  0.000000 12.27211 
1 1 1  -15   27   15 o   75.680   14.348   72.210   23.983   72.210   23.983   0.0000   0.0000   75.680   14.348  ?   ?  0.000000 14.34839 
1 1 1  -15   27   16 o   68.467   8.2577   55.850   12.700   84.992   24.082   44.624   14.947   82.617   13.156   60.111   11.260 22.50515 17.31701 
1 1 1  -15   27   17 o   35.422   10.033   15.386   8.5160   19.172   19.424   14.485   9.4752   41.905   15.402   34.693   10.780 7.211971 18.79994 
1 1 1  -15   27   18 o   23.107   9.1097   3.8153   7.1033   8.4973   15.350   2.5394   8.0130   33.436   13.324   23.117   9.4758 10.31879 16.35003 
1 1 1  -15   27   19 o   49.574   15.462   31.687   19.471   31.687   19.471   0.0000   0.0000   49.574   15.462  ?   ?  0.000000 15.46156 
1 1 1  -15   27   20 f   38.213   14.974   13.683   19.092   13.683   19.092   0.0000   0.0000   38.213   14.974  ?   ?  0.000000 14.97421 
1 1 1  -15   28    1 o   72.582   9.0204   61.920   14.686   0.0000   0.0000   61.920   14.686  ?   ?    72.582   9.0204 0.000000 9.020401 
1 1 1  -15   28    2 o  134.374   6.8338  208.819   20.982  187.099   31.850  225.473   27.889  126.233   11.120  139.251   8.7811 -13.01831 14.16898 
1 1 1  -15   28    3 o   94.898   6.6843  104.407   14.448  113.705   22.242   97.620   19.004   98.393   9.9997   91.272   9.2083 7.121025 13.59367 
1 1 1  -15   28    4 o  120.399   6.7993  167.907   18.690  171.413   29.040  165.428   24.420  120.769   10.597  119.035   9.0161 1.733864 13.91323 
1 1 1  -15   28    5 o  175.287   9.7747  359.110   39.123   0.0000   0.0000  359.110   39.123  ?   ?   175.287   9.7747 0.000000 9.774672 
1 1 1  -15   28    6 o  105.154   9.2466  129.722   22.063   0.0000   0.0000  129.722   22.063  ?   ?   105.154   9.2466 0.000000 9.246582 
1 1 1  -15   28    7 o  117.298   7.0963  159.876   18.993  178.921   30.633  147.983   24.207  122.995   10.980  112.226   9.4983 10.76942 14.51785 
1 1 1  -15   28    8 o  108.016   7.1064  135.789   17.499  151.924   28.320  125.823   22.257  113.115   11.062  103.338   9.5013 9.776894 14.58259 
1 1 1  -15   28    9 o   41.769   10.040   21.275   9.4937   26.364   16.381   18.702   11.650   46.575   14.120   39.489   11.894 7.085445 18.46184 
1 1 1  -15   28   10 o   85.860   7.5112   86.358   14.635   91.882   24.669   83.358   18.180   86.913   12.761   83.762   9.6438 3.150879 15.99549 
1 1 1  -15   28   11 o   99.789   7.2476  116.397   16.467  135.754   27.684  105.799   20.484  106.312   11.544   94.418   9.5971 11.89427 15.01262 
1 1 1  -15   28   12 o  146.328   7.2840  249.985   24.357  280.464   38.873  230.283   31.253  153.188   11.146  139.378   9.8448 13.80994 14.87088 
1 1 1  -15   28   13 o   40.208   10.233   19.897   9.4545   40.373   17.502   11.459   11.235   56.558   13.655   32.954   11.769 23.60419 18.02678 
1 1 1  -15   28   14 o  138.797   12.397  234.617   39.030  234.617   39.030   0.0000   0.0000  138.797   12.397  ?   ?  0.000000 12.39693 
1 1 1  -15   28   15 o   89.725   13.704  100.738   27.296  100.738   27.296   0.0000   0.0000   89.725   13.704  ?   ?  0.000000 13.70446 
1 1 1  -15   28   16 o   36.548   14.252   11.799   17.225   11.799   17.225   0.0000   0.0000   36.548   14.252  ?   ?  0.000000 14.25188 
1 1 1  -15   28   17 o   91.164   7.6560   98.291   15.853  107.978   28.765   94.065   18.998   92.463   14.009   88.434   9.5209 4.029015 16.93779 
1 1 1  -15   28   18 o   37.582   14.788   12.560   18.685   12.560   18.685   0.0000   0.0000   37.582   14.788  ?   ?  0.000000 14.78761 
1 1 1  -15   28   19 o   25.619   11.482  -4.4086   13.936  -4.4086   13.936   0.0000   0.0000   25.619   11.482  ?   ?  0.000000 11.48225 
1 1 1  -15   29    1 o   91.009   6.7435   96.137   13.969   82.857   21.370  106.046   18.460   83.422   11.478   95.266   8.5431 -11.84402 14.30850 
1 1 1  -15   29    2 o  128.098   6.8089  190.094   19.923  173.206   30.612  202.504   26.241  121.172   11.145  131.785   8.7353 -10.61313 14.16031 
1 1 1  -15   29    3 o   58.571   8.9512   40.769   11.638   30.444   16.159   51.898   16.776   49.884   13.709   65.587   11.581 -15.70256 17.94553 
1 1 1  -15   29    4 o  131.014   7.1383  199.266   21.358  186.158   31.963  209.841   28.709  125.444   11.233  133.839   9.4170 -8.395729 14.65843 
1 1 1  -15   29    5 o  187.193   7.6250  407.130   32.653  359.446   49.226  444.595   43.634  173.926   12.428  194.786   9.8031 -20.86058 15.82910 
1 1 1  -15   29    6 o  157.709   9.7398  292.165   35.041   0.0000   0.0000  292.165   35.041  ?   ?   157.709   9.7398 0.000000 9.739841 
1 1 1  -15   29    7 o  174.750   9.9048  359.350   39.517   0.0000   0.0000  359.350   39.517  ?   ?   174.750   9.9048 0.000000 9.904819 
1 1 1  -15   29    8 f   85.073   7.5260   84.794   14.526   80.033   23.481   87.745   18.489   80.891   13.111   86.001   9.5380 -5.110657 16.21342 
1 1 1  -15   29    9 o  106.019   7.2417  131.284   17.495  114.523   28.428  141.502   22.196   96.922   13.132  109.573   8.9131 -12.65086 15.87103 
1 1 1  -15   29   10 o  125.164   7.2943  182.996   20.839  177.587   33.692  186.348   26.520  121.241   12.292  125.592   9.2768 -4.350471 15.39960 
1 1 1  -15   29   11 o  185.788   7.6357  403.772   32.452  442.869   50.942  377.069   42.100  192.090   11.623  178.028   10.360 14.06166 15.56983 
1 1 1  -15   29   12 o   90.832   7.2702   96.892   15.012  127.024   25.161   80.237   18.707  102.679   10.853   81.627   10.220 21.05217 14.90797 
1 1 1  -15   29   13 o   61.165   8.5188   44.826   11.621   65.998   22.332   36.963   13.609   72.247   13.989   54.598   11.248 17.64914 17.95019 
1 1 1  -15   29   14 o   18.986   8.4273  -2.2811   7.3195   15.847   15.132  -7.8183   8.3629   37.999   13.648   17.703   8.2798 20.29596 15.96329 
1 1 1  -15   29   15 o   83.086   13.827   87.152   25.411   87.152   25.411   0.0000   0.0000   83.086   13.827  ?   ?  0.000000 13.82702 
1 1 1  -15   29   16 o   81.552   14.519   85.127   26.149   85.127   26.149   0.0000   0.0000   81.552   14.519  ?   ?  0.000000 14.51920 
1 1 1  -15   29   17 o   34.695   14.295   7.3882   18.360   7.3882   18.360   0.0000   0.0000   34.695   14.295  ?   ?  0.000000 14.29550 
1 1 1  -15   29   18 o   20.437   9.9119 -22.3415   14.463 -22.3415   14.463   0.0000   0.0000   20.437   9.9119  ?   ?  0.000000 9.911870 
1 1 1  -15   30    1 o   52.709   11.825   33.946   13.936   33.946   13.936   0.0000   0.0000   52.709   11.825  ?   ?  0.000000 11.82522 
1 1 1  -15   30    2 o  250.232   8.4710  729.118   48.523  599.707   71.630  838.865   65.964  223.858   14.029  267.139   10.794 -43.28096 17.70037 
1 1 1  -15   30    3 o  113.471   7.2458  149.857   18.750  102.160   27.513  191.219   25.620   91.753   13.482  127.800   8.7987 -36.04701 16.09919 
1 1 1  -15   30    4 o   90.314   7.2664   95.226   14.917   90.119   21.681   99.817   20.557   86.776   11.157   91.776   9.9287 -4.999756 14.93487 
1 1 1  -15   30    5 o  101.375   7.7457  120.203   17.864  106.416   29.924  127.837   22.268   93.038   14.503  104.071   9.4361 -11.03340 17.30246 
1 1 1  -15   30    6 o   67.491   9.0201   54.202   13.607   58.068   24.451   52.469   16.377   67.687   16.010   65.733   11.274 1.954643 19.58101 
1 1 1  -15   30    7 o   38.117   12.962   16.426   13.537   0.0000   0.0000   16.426   13.537  ?   ?    38.117   12.962 0.000000 12.96204 
1 1 1  -15   30    8 o   62.858   11.073   48.166   15.373   0.0000   0.0000   48.166   15.373  ?   ?    62.858   11.073 0.000000 11.07314 
1 1 1  -15   30    9 o  103.369   7.4286  125.253   17.486  133.370   27.597  119.808   22.602  105.042   11.656  100.202   9.9717 4.839973 15.33966 
1 1 1  -15   30   10 o   35.041   10.467   14.830   9.0506   26.761   15.060   8.0849   11.324   46.299   13.416   30.423   11.637 15.87608 17.75961 
1 1 1  -15   30   11 o   40.954   10.393   20.742   9.7716   42.170   17.374   10.828   11.818   57.718   13.390   32.735   12.017 24.98310 17.99191 
1 1 1  -15   30   12 o   16.334   7.6310  -6.5749   7.0702   0.0001   11.408 -10.6755   9.0091   25.318   10.889   17.484   8.3031 7.833818 13.69376 
1 1 1  -15   30   13 o   64.277   8.7702   49.669   12.586   72.487   22.496   39.273   15.185   75.843   13.430   55.874   12.198 19.96904 18.14326 
1 1 1  -15   30   14 o   87.412   7.9400   90.621   15.737   92.381   26.852   89.700   19.423   85.289   14.235   86.124   10.025 -0.8350143 17.41054 
1 1 1  -15   30   15 o   77.368   14.241   76.707   24.328   76.707   24.328   0.0000   0.0000   77.368   14.241  ?   ?  0.000000 14.24099 
1 1 1  -15   30   16 o   41.370   15.442   18.893   19.659   18.893   19.659   0.0000   0.0000   41.370   15.442  ?   ?  0.000000 15.44157 
1 1 1  -15   30   17 o   26.222   12.084 -10.1177   16.833 -10.1177   16.833   0.0000   0.0000   26.222   12.084  ?   ?  0.000000 12.08434 
1 1 1  -15   31    1 o  222.805   11.851  589.314   60.315  589.314   60.315   0.0000   0.0000  222.805   11.851  ?   ?  0.000000 11.85127 
1 1 1  -15   31    2 o  140.579   10.747  234.235   34.373  234.235   34.373   0.0000   0.0000  140.579   10.747  ?   ?  0.000000 10.74734 
1 1 1  -15   31    3 o   77.748   7.6268   70.971   13.419   62.101   19.380   79.141   18.599   71.324   12.296   81.427   10.186 -10.10266 15.96715 
1 1 1  -15   31    4 o  125.718   7.4115  184.494   21.265  188.932   34.015  181.646   27.246  125.443   11.973  123.962   9.6642 1.481155 15.38697 
1 1 1  -15   31    5 o  134.120   7.4158  210.060   22.712  207.051   36.466  211.967   29.030  131.085   12.278  133.939   9.5167 -2.853592 15.53410 
1 1 1  -15   31    6 o   71.264   8.5474   60.293   13.686   44.493   23.412   68.494   16.868   58.935   16.616   75.574   9.9798 -16.63884 19.38266 
1 1 1  -15   31    7 o   45.653   11.321   25.826   11.790   26.268   21.526   25.637   14.092   47.244   16.337   45.425   12.920 1.819138 20.82824 
1 1 1  -15   31    8 o   82.352   10.405   81.775   19.205   0.0000   0.0000   81.775   19.205  ?   ?    82.352   10.405 0.000000 10.40472 
1 1 1  -15   31    9 o   58.529   11.911   42.625   15.437   0.0000   0.0000   42.625   15.437  ?   ?    58.529   11.911 0.000000 11.91104 
1 1 1  -15   31   10 f   20.145   8.9731  -2.8301   8.3716  -1.9851   14.678  -3.2376   10.192   27.615   12.108   22.252   9.9069 5.362270 15.64459 
1 1 1  -15   31   11 o   63.455   8.6398   48.360   12.242   41.166   19.819   52.799   15.567   56.323   15.059   65.598   10.722 -9.274796 18.48566 
1 1 1  -15   31   12 o   31.844   10.949   11.396   9.6637   17.501   16.161   7.9990   12.057   39.460   14.113   30.747   11.942 8.712982 18.48739 
1 1 1  -15   31   13 o   80.707   7.9771   77.457   14.566   62.099   24.687   85.660   18.041   68.625   15.990   84.299   9.5011 -15.67376 18.59963 
1 1 1  -15   31   14 o   71.439   8.5974   61.329   13.797   40.087   24.339   71.388   16.748   54.848   17.312   76.668   9.7493 -21.82055 19.86875 
1 1 1  -15   31   15 o   23.768   10.801  -6.1489   12.836  -6.1489   12.836   0.0000   0.0000   23.768   10.801  ?   ?  0.000000 10.80100 
1 1 1  -15   31   16 o   55.080   16.041   40.982   21.482   40.982   21.482   0.0000   0.0000   55.080   16.041  ?   ?  0.000000 16.04139 
1 1 1  -15   32    1 f  122.419   7.1908  174.836   20.091  142.588   29.659  202.185   27.313  108.741   12.103  130.988   9.1532 -22.24732 15.17409 
1 1 1  -15   32    2 o  114.392   10.710  156.209   27.759  156.209   27.759   0.0000   0.0000  114.392   10.710  ?   ?  0.000000 10.70986 
1 1 1  -15   32    3 o  110.341   12.090  147.226   30.083  147.226   30.083   0.0000   0.0000  110.341   12.090  ?   ?  0.000000 12.09040 
1 1 1  -15   32    4 o   36.733   11.473   16.103   10.718   28.895   18.564   9.7077   13.127   48.337   15.100   32.929   12.545 15.40758 19.63170 
1 1 1  -15   32    5 o   62.861   9.1617   47.461   12.814   56.888   21.963   42.596   15.778   66.902   14.721   58.546   12.154 8.356194 19.09003 
1 1 1  -15   32    6 o  102.601   7.7633  123.916   18.124  113.683   30.917  129.273   22.371   95.162   14.641  104.152   9.4732 -8.990089 17.43819 
1 1 1  -15   32    7 o   87.083   9.9176   91.165   19.447   0.0000   0.0000   91.165   19.447  ?   ?    87.083   9.9176 0.000000 9.917613 
1 1 1  -15   32    8 o   32.706   11.083   12.173   9.8958  -0.5240   15.428   21.049   12.899   28.947   12.557   41.280   12.533 -12.33334 17.74118 
1 1 1  -15   32    9 o   25.427   10.576   2.4441   10.181   0.0000   0.0000   2.4441   10.181  ?   ?    25.427   10.576 0.000000 10.57633 
1 1 1  -15   32   10 o   76.066   10.450   70.531   17.741   0.0000   0.0000   70.531   17.741  ?   ?    76.066   10.450 0.000000 10.44973 
1 1 1  -15   32   11 o   30.923   10.660   10.701   9.1625   4.1128   14.740   14.850   11.697   30.509   12.711   35.678   12.050 -5.168341 17.51467 
1 1 1  -15   32   12 f  149.358   7.5251  263.129   25.682  269.473   41.334  259.140   32.777  147.733   12.317  146.793   9.7962 0.9394531 15.73758 
1 1 1  -15   32   13 o   67.799   8.4762   55.364   12.887   60.857   22.045   52.513   15.884   68.247   14.536   64.942   11.066 3.305153 18.26869 
1 1 1  -15   32   14 o   45.141   15.639   25.543   19.731   25.543   19.731   0.0000   0.0000   45.141   15.639  ?   ?  0.000000 15.63891 
1 1 1  -15   32   15 o   59.547   15.451   47.809   21.271   47.809   21.271   0.0000   0.0000   59.547   15.451  ?   ?  0.000000 15.45090 
1 1 1  -15   33    1 o   85.124   7.3276   85.104   14.160   61.105   20.697  106.222   19.415   69.993   13.387   94.605   9.0629 -24.61196 16.16604 
1 1 1  -15   33    2 o   28.760   10.425   8.3389   8.8524   11.737   12.366   4.7670   12.678   33.815   12.311   29.367   11.964 4.448248 17.16732 
1 1 1  -15   33    4 o   32.475   13.593   4.1212   16.975   4.1212   16.975   0.0000   0.0000   32.475   13.593  ?   ?  0.000000 13.59347 
1 1 1  -15   33    5 o   32.230   13.625   3.1514   17.324   3.1514   17.324   0.0000   0.0000   32.230   13.625  ?   ?  0.000000 13.62523 
1 1 1  -15   33    6 o   20.694   9.3769  -4.8537   9.5894 -10.1547   18.618  -2.9397   11.187   28.089   12.857   23.541   10.436 4.547699 16.55949 
1 1 1  -15   33    7 o   67.153   9.2600   54.465   13.876   54.292   24.429   54.547   16.860   64.004   16.533   66.334   11.504 -2.330490 20.14194 
1 1 1  -15   33    8 o   85.492   7.9089   86.748   15.325   80.002   24.316   91.193   19.738   79.373   13.868   86.760   10.113 -7.387802 17.16399 
1 1 1  -15   33    9 o   32.452   10.810   12.235   9.4173   10.828   14.691   13.216   12.270   34.322   13.222   34.612   12.306 -0.2897301 18.06272 
1 1 1  -15   33   10 o   43.718   12.521   24.197   13.190   0.0000   0.0000   24.197   13.190  ?   ?    43.718   12.521 0.000000 12.52133 
1 1 1  -15   33   11 o   56.488   11.735   40.322   14.699   0.0000   0.0000   40.322   14.699  ?   ?    56.488   11.735 0.000000 11.73473 
1 1 1  -15   33   12 f   92.403   7.6632  101.600   16.087  117.313   26.843   92.793   20.096   96.636   12.403   87.028   10.270 9.607697 16.10285 
1 1 1  -15   33   13 f   28.735   12.377   1.0846   14.778   1.0846   14.778   0.0000   0.0000   28.735   12.377  ?   ?  0.000000 12.37683 
1 1 1  -15   33   14 o   94.367   14.473  116.179   30.313  116.179   30.313   0.0000   0.0000   94.367   14.473  ?   ?  0.000000 14.47336 
1 1 1  -15   34    1 o   65.688   8.5513   51.632   12.572   46.419   18.223   56.366   17.366   60.494   13.485   67.563   11.632 -7.069443 17.80865 
1 1 1  -15   34    2 o   28.537   10.751   7.5263   9.5763  -3.1720   14.176   16.505   12.987   26.595   11.770   37.604   12.697 -11.00861 17.31362 
1 1 1  -15   34    3 o   99.204   11.826  120.741   26.365  120.741   26.365   0.0000   0.0000   99.204   11.826  ?   ?  0.000000 11.82567 
1 1 1  -15   34    4 o   64.978   8.4944   50.655   12.351   53.875   20.716   48.880   15.384   64.673   14.348   62.873   11.078 1.800117 18.12685 
1 1 1  -15   34    5 o   30.544   12.858   3.2587   15.322   3.2587   15.322   0.0000   0.0000   30.544   12.858  ?   ?  0.000000 12.85791 
1 1 1  -15   34    6 o   76.818   15.927   77.440   27.126   77.440   27.126   0.0000   0.0000   76.818   15.927  ?   ?  0.000000 15.92682 
1 1 1  -15   34    7 o   83.769   8.2489   83.677   15.635  100.815   27.560   75.544   18.987   89.083   13.953   78.463   10.845 10.61977 17.67242 
1 1 1  -15   34    8 o  107.434   7.8119  136.845   19.108  113.073   31.405  150.819   24.078   93.451   15.180  111.961   9.4699 -18.51054 17.89150 
1 1 1  -15   34    9 o   43.080   10.691   23.344   10.508   16.913   16.714   27.548   13.513   38.987   14.294   46.398   12.447 -7.410744 18.95430 
1 1 1  -15   34   10 o   48.491   10.167   29.396   10.940   26.241   17.854   31.293   13.843   45.293   14.877   49.341   12.286 -4.047825 19.29396 
1 1 1  -15   34   11 o   93.850   9.7970  107.434   20.768   0.0000   0.0000  107.434   20.768  ?   ?    93.850   9.7970 0.000000 9.797043 
1 1 1  -15   34   13 o   74.504   14.807   73.614   24.398   73.614   24.398   0.0000   0.0000   74.504   14.807  ?   ?  0.000000 14.80682 
1 1 1  -15   35    1 o   70.656   8.2243   59.669   13.073   40.445   20.649   72.528   16.888   55.514   15.588   77.393   9.7337 -21.87909 18.37767 
1 1 1  -15   35    2 o   34.665   10.073   14.752   8.4790  -0.5479   13.727   24.191   10.782   27.247   11.832   43.952   10.783 -16.70560 16.00845 
1 1 1  -15   35    3 o   32.814   10.555   12.810   9.0133   11.524   14.687   13.587   11.416   34.709   13.258   34.468   11.898 0.2404518 17.81432 
1 1 1  -15   35    4 f   88.448   7.7195   92.823   15.496  122.664   26.409   77.155   19.136   99.683   11.784   79.285   10.809 20.39774 15.99112 
1 1 1  -15   35    5 o   16.631   7.7902  -7.1016   7.4500  -6.1847   16.082  -7.3522   8.4065   27.029   12.205   17.912   8.3524 9.117323 14.78969 
1 1 1  -15   35    6 o   55.782   16.808   41.825   23.262   41.825   23.262   0.0000   0.0000   55.782   16.808  ?   ?  0.000000 16.80790 
1 1 1  -15   35    7 o   52.420   17.012   36.666   23.379   36.666   23.379   0.0000   0.0000   52.420   17.012  ?   ?  0.000000 17.01166 
1 1 1  -15   35    8 o   35.986   10.359   16.151   9.0065 -24.0886   20.613   25.646   10.013   25.682   12.296   45.278   9.9213 -19.59572 15.79950 
1 1 1  -15   35    9 o  106.589   7.3993  134.961   17.968  119.105   29.788  144.029   22.528   95.985   13.945  109.177   9.0831 -13.19207 16.64236 
1 1 1  -15   35   10 o   24.879   11.244  -5.2340   13.681  -5.2340   13.681   0.0000   0.0000   24.879   11.244  ?   ?  0.000000 11.24379 
1 1 1  -15   35   11 o   46.459   15.373   28.261   19.052   28.261   19.052   0.0000   0.0000   46.459   15.373  ?   ?  0.000000 15.37306 
1 1 1  -15   36    1 f   51.207   9.2330   32.154   10.440   30.023   15.978   33.742   13.791   48.225   13.771   51.557   11.908 -3.331844 18.20575 
1 1 1  -15   36    2 o   21.223   8.9657   0.8996   7.4923  -2.8281   11.423   3.7145   9.9257   23.739   10.533   25.884   10.571 -2.144308 14.92259 
1 1 1  -15   36    3 o   60.582   8.3779   44.305   11.324   46.088   17.561   43.036   14.816   59.822   13.163   58.489   11.460 1.333099 17.45280 
1 1 1  -15   36    4 o   59.382   9.1849   43.066   12.100   44.100   21.644   42.596   14.594   57.266   15.916   58.171   11.351 -0.9046173 19.54902 
1 1 1  -15   36    5 o   90.984   7.7326   98.687   15.976  130.489   27.485   82.461   19.633  102.159   11.962   81.660   10.748 20.49928 16.08169 
1 1 1  -15   36    6 o   15.106   7.1957  -8.4686   6.8716  -4.7412   14.195  -9.6095   7.8532   25.615   11.526   16.138   7.6886 9.477570 13.85486 
1 1 1  -15   36    7 o   58.937   16.920   48.298   24.057   48.298   24.057   0.0000   0.0000   58.937   16.920  ?   ?  0.000000 16.91951 
1 1 1  -15   36    8 o   88.439   8.0849   93.964   16.210   83.071   29.003   98.913   19.549   77.577   16.796   89.914   9.6341 -12.33731 19.36290 
1 1 1  -15   36    9 o   54.953   15.133   40.929   19.668   40.929   19.668   0.0000   0.0000   54.953   15.133  ?   ?  0.000000 15.13300 
1 1 1  -15   36   10 o   16.735   8.2334 -21.8208   11.077 -21.8208   11.077   0.0000   0.0000   16.735   8.2334  ?   ?  0.000000 8.233367 
1 1 1  -15   37    1 o   82.784   9.7366   83.625   18.125   0.0000   0.0000   83.625   18.125  ?   ?    82.784   9.7366 0.000000 9.736643 
1 1 1  -15   37    2 o   58.527   9.0407   41.925   11.739   11.149   18.981   60.990   14.940   36.562   14.732   70.611   9.4676 -34.04904 17.51184 
1 1 1  -15   37    3 o   36.387   10.286   16.615   8.9598   24.200   13.749   11.017   11.812   43.298   12.893   32.351   11.990 10.94732 17.60652 
1 1 1  -15   37    4 o   35.262   11.032   15.413   9.9051   35.049   18.826   7.8962   11.648   51.031   15.059   29.978   11.711 21.05264 19.07710 
1 1 1  -15   37    5 o   29.918   10.715   9.8341   9.3190   27.181   18.685   4.0900   10.752   45.586   15.228   26.701   10.964 18.88488 18.76450 
1 1 1  -15   37    6 o   97.704   7.6901  114.206   17.086  106.956   29.302  117.941   21.031   89.805   14.744   98.271   9.4519 -8.465424 17.51360 
1 1 1  -15   37    7 o   41.891   16.242   19.427   22.274   19.427   22.274   0.0000   0.0000   41.891   16.242  ?   ?  0.000000 16.24244 
1 1 1  -15   37    8 o   57.967   17.576   47.650   25.380   47.650   25.380   0.0000   0.0000   57.967   17.576  ?   ?  0.000000 17.57593 
1 1 1  -15   38    1 o   69.841   10.931   61.320   16.928   0.0000   0.0000   61.320   16.928  ?   ?    69.841   10.931 0.000000 10.93102 
1 1 1  -15   38    2 o   41.384   11.934   22.095   11.944   0.0000   0.0000   22.095   11.944  ?   ?    41.384   11.934 0.000000 11.93424 
1 1 1  -15   38    3 o   50.325   14.751   34.305   18.113   34.305   18.113   0.0000   0.0000   50.325   14.751  ?   ?  0.000000 14.75056 
1 1 1  -15   38    4 o   39.978   11.112   20.476   10.550 -25.2779   19.630   39.062   12.511   24.379   11.756   55.775   10.159 -31.39613 15.53730 
1 1 1  -15   38    5 o   78.889   8.3630   75.355   14.894   71.733   25.340   77.266   18.410   72.396   15.720   78.759   10.455 -6.363159 18.87889 
1 1 1  -15   39    1 o   23.608   9.8234   2.4599   8.7881   1.2637   12.346   3.6886   12.512   26.407   11.342   27.869   11.668 -1.461653 16.27261 
1 1 1  -15   39    2 o   63.009   9.1377   48.959   12.814   30.974   19.072   63.761   17.302   47.782   15.353   71.034   10.978 -23.25150 18.87402 
1 1 1  -14  -49    1 o   18.217   9.0092 -11.3546   13.872   0.0000   0.0000 -11.3546   13.872  ?   ?    18.217   9.0092 0.000000 9.009235 
1 1 1  -14  -49    2 o   25.793   11.866   15.903   16.130   0.0000   0.0000   15.903   16.130  ?   ?    25.793   11.866 0.000000 11.86606 
1 1 1  -14  -49    3 o   26.490   13.339   36.076   37.051   0.0000   0.0000   36.076   37.051  ?   ?    26.490   13.339 0.000000 13.33893 
1 1 1  -14  -49    4 o   19.731   9.6846  -4.9681   15.040   0.0000   0.0000  -4.9681   15.040  ?   ?    19.731   9.6846 0.000000 9.684594 
1 1 1  -14  -48    1 f   21.243   10.096  -0.0676   13.369   0.0000   0.0000  -0.0676   13.369  ?   ?    21.243   10.096 0.000000 10.09581 
1 1 1  -14  -48    2 o   28.465   12.657   20.369   16.583   0.0000   0.0000   20.369   16.583  ?   ?    28.465   12.657 0.000000 12.65712 
1 1 1  -14  -48    3 o   27.396   12.364   18.412   16.474   0.0000   0.0000   18.412   16.474  ?   ?    27.396   12.364 0.000000 12.36370 
1 1 1  -14  -48    4 o   29.280   12.479   22.327   14.735   0.0000   0.0000   22.327   14.735  ?   ?    29.280   12.479 0.000000 12.47937 
1 1 1  -14  -48    5 o   35.156   13.606   35.237   15.609   0.0000   0.0000   35.237   15.609  ?   ?    35.156   13.606 0.000000 13.60628 
1 1 1  -14  -48    6 o   33.756   13.406   33.386   15.487   0.0000   0.0000   33.386   15.487  ?   ?    33.756   13.406 0.000000 13.40559 
1 1 1  -14  -48    7 o   29.716   12.777   26.622   15.695   0.0000   0.0000   26.622   15.695  ?   ?    29.716   12.777 0.000000 12.77663 
1 1 1  -14  -48    8 o   24.751   12.439   19.878   31.394   0.0000   0.0000   19.878   31.394  ?   ?    24.751   12.439 0.000000 12.43871 
1 1 1  -14  -48    9 o   19.008   9.7357 -41.4217   26.846   0.0000   0.0000 -41.4217   26.846  ?   ?    19.008   9.7357 0.000000 9.735715 
1 1 1  -14  -47    1 o   39.901   15.476   43.265   20.227   0.0000   0.0000   43.265   20.227  ?   ?    39.901   15.476 0.000000 15.47627 
1 1 1  -14  -47    2 o   47.253   14.213   48.246   16.644   0.0000   0.0000   48.246   16.644  ?   ?    47.253   14.213 0.000000 14.21279 
1 1 1  -14  -47    3 o   34.252   13.264   27.046   14.841   0.0000   0.0000   27.046   14.841  ?   ?    34.252   13.264 0.000000 13.26443 
1 1 1  -14  -47    4 o   35.586   14.257   34.374   17.668   0.0000   0.0000   34.374   17.668  ?   ?    35.586   14.257 0.000000 14.25663 
1 1 1  -14  -47    5 o   28.669   12.368   18.411   14.801   0.0000   0.0000   18.411   14.801  ?   ?    28.669   12.368 0.000000 12.36781 
1 1 1  -14  -47    6 o   26.229   11.732   13.647   14.471   0.0000   0.0000   13.647   14.471  ?   ?    26.229   11.732 0.000000 11.73226 
1 1 1  -14  -47    7 o   17.667   9.0547 -58.3842   23.597   0.0000   0.0000 -58.3842   23.597  ?   ?    17.667   9.0547 0.000000 9.054667 
1 1 1  -14  -47    8 o   25.365   11.522   13.335   14.589   0.0000   0.0000   13.335   14.589  ?   ?    25.365   11.522 0.000000 11.52202 
1 1 1  -14  -47    9 o   32.544   15.387   65.360   30.298   0.0000   0.0000   65.360   30.298  ?   ?    32.544   15.387 0.000000 15.38734 
1 1 1  -14  -46    1 o   33.615   15.958   30.789   33.224   0.0000   0.0000   30.789   33.224  ?   ?    33.615   15.958 0.000000 15.95799 
1 1 1  -14  -46    2 o   24.840   12.279 -14.1252   25.648   0.0000   0.0000 -14.1252   25.648  ?   ?    24.840   12.279 0.000000 12.27851 
1 1 1  -14  -46    3 o   24.016   11.143   1.9163   14.670   0.0000   0.0000   1.9163   14.670  ?   ?    24.016   11.143 0.000000 11.14264 
1 1 1  -14  -46    4 o   41.434   13.896   35.872   15.558   0.0000   0.0000   35.872   15.558  ?   ?    41.434   13.896 0.000000 13.89638 
1 1 1  -14  -46    5 o   30.098   13.048   18.140   16.634   0.0000   0.0000   18.140   16.634  ?   ?    30.098   13.048 0.000000 13.04751 
1 1 1  -14  -46    6 f   27.654   12.404   13.105   16.294   0.0000   0.0000   13.105   16.294  ?   ?    27.654   12.404 0.000000 12.40361 
1 1 1  -14  -46    7 o   21.192   10.124  -3.2287   13.813   0.0000   0.0000  -3.2287   13.813  ?   ?    21.192   10.124 0.000000 10.12449 
1 1 1  -14  -46    8 o   31.625   12.983   23.540   15.071   0.0000   0.0000   23.540   15.071  ?   ?    31.625   12.983 0.000000 12.98275 
1 1 1  -14  -46    9 o   23.556   11.181   4.5144   16.299   0.0000   0.0000   4.5144   16.299  ?   ?    23.556   11.181 0.000000 11.18116 
1 1 1  -14  -46   12 o   18.831   8.7820   0.6041   9.2989   0.6041   9.2989   0.0000   0.0000   18.831   8.7820  ?   ?  0.000000 8.782046 
1 1 1  -14  -45    1 o   21.582   10.805 -34.7493   22.611   0.0000   0.0000 -34.7493   22.611  ?   ?    21.582   10.805 0.000000 10.80502 
1 1 1  -14  -45    2 o   26.654   13.146 -14.3952   28.833   0.0000   0.0000 -14.3952   28.833  ?   ?    26.654   13.146 0.000000 13.14588 
1 1 1  -14  -45    3 o   30.017   12.576   14.361   14.550   0.0000   0.0000   14.361   14.550  ?   ?    30.017   12.576 0.000000 12.57624 
1 1 1  -14  -45    4 o   34.964   13.330   23.477   14.826   0.0000   0.0000   23.477   14.826  ?   ?    34.964   13.330 0.000000 13.32960 
1 1 1  -14  -45    5 o   51.242   13.807   49.085   16.581   0.0000   0.0000   49.085   16.581  ?   ?    51.242   13.807 0.000000 13.80657 
1 1 1  -14  -45    6 o   34.206   13.958   24.896   17.289   0.0000   0.0000   24.896   17.289  ?   ?    34.206   13.958 0.000000 13.95806 
1 1 1  -14  -45    7 o   42.966   15.257   42.991   18.854   0.0000   0.0000   42.991   18.854  ?   ?    42.966   15.257 0.000000 15.25656 
1 1 1  -14  -45    8 o   17.965   8.8536 -15.9947   12.994   0.0000   0.0000 -15.9947   12.994  ?   ?    17.965   8.8536 0.000000 8.853590 
1 1 1  -14  -45    9 o   35.482   14.454   31.544   18.503   0.0000   0.0000   31.544   18.503  ?   ?    35.482   14.454 0.000000 14.45426 
1 1 1  -14  -45   10 f   32.266   13.746   25.611   17.866   0.0000   0.0000   25.611   17.866  ?   ?    32.266   13.746 0.000000 13.74624 
1 1 1  -14  -45   11 f   30.987   13.485   24.476   17.910   0.0000   0.0000   24.476   17.910  ?   ?    30.987   13.485 0.000000 13.48503 
1 1 1  -14  -45   12 o   27.018   11.732   14.805   13.496   14.805   13.496   0.0000   0.0000   27.018   11.732  ?   ?  0.000000 11.73217 
1 1 1  -14  -44    1 o   59.464   12.214   54.313   16.092   0.0000   0.0000   54.313   16.092  ?   ?    59.464   12.214 0.000000 12.21369 
1 1 1  -14  -44    2 o   21.010   9.9660  -7.8500   12.908   0.0000   0.0000  -7.8500   12.908  ?   ?    21.010   9.9660 0.000000 9.966041 
1 1 1  -14  -44    3 o   36.583   16.423   27.828   28.634   0.0000   0.0000   27.828   28.634  ?   ?    36.583   16.423 0.000000 16.42265 
1 1 1  -14  -44    4 o   26.543   11.679   6.0718   13.765   0.0000   0.0000   6.0718   13.765  ?   ?    26.543   11.679 0.000000 11.67909 
1 1 1  -14  -44    5 o   27.099   11.865   7.5427   14.048   0.0000   0.0000   7.5427   14.048  ?   ?    27.099   11.865 0.000000 11.86498 
1 1 1  -14  -44    6 o   47.825   14.250   42.973   16.791   0.0000   0.0000   42.973   16.791  ?   ?    47.825   14.250 0.000000 14.25031 
1 1 1  -14  -44    7 o   32.123   13.634   18.718   17.462   0.0000   0.0000   18.718   17.462  ?   ?    32.123   13.634 0.000000 13.63422 
1 1 1  -14  -44    8 o   55.089   15.777   63.711   20.942   0.0000   0.0000   63.711   20.942  ?   ?    55.089   15.777 0.000000 15.77708 
1 1 1  -14  -44    9 o   22.783   10.879  -4.7910   15.909   0.0000   0.0000  -4.7910   15.909  ?   ?    22.783   10.879 0.000000 10.87920 
1 1 1  -14  -44   10 o   24.609   11.524   1.7627   16.281   0.0000   0.0000   1.7627   16.281  ?   ?    24.609   11.524 0.000000 11.52365 
1 1 1  -14  -44   11 o   33.554   14.051   25.854   18.150   0.0000   0.0000   25.854   18.150  ?   ?    33.554   14.051 0.000000 14.05126 
1 1 1  -14  -44   12 o   24.642   10.438   8.2639   10.201   6.3857   12.672   11.723   17.196   24.398   10.941   27.349   12.457 -2.951447 16.57948 
1 1 1  -14  -44   13 o   23.268   10.610   4.6836   12.518   4.6836   12.518   0.0000   0.0000   23.268   10.610  ?   ?  0.000000 10.60953 
1 1 1  -14  -44   14 o   23.510   10.669   6.4917   12.471   6.4917   12.471   0.0000   0.0000   23.510   10.669  ?   ?  0.000000 10.66910 
1 1 1  -14  -43    1 o   44.760   13.966   32.423   15.885   0.0000   0.0000   32.423   15.885  ?   ?    44.760   13.966 0.000000 13.96587 
1 1 1  -14  -43    2 o   35.090   13.471   18.523   15.213   0.0000   0.0000   18.523   15.213  ?   ?    35.090   13.471 0.000000 13.47138 
1 1 1  -14  -43    3 o   38.346   13.992   24.182   15.986   0.0000   0.0000   24.182   15.986  ?   ?    38.346   13.992 0.000000 13.99234 
1 1 1  -14  -43    4 o   25.324   12.425 -23.5904   24.693   0.0000   0.0000 -23.5904   24.693  ?   ?    25.324   12.425 0.000000 12.42531 
1 1 1  -14  -43    5 o   72.692   11.566   77.990   18.629   0.0000   0.0000   77.990   18.629  ?   ?    72.692   11.566 0.000000 11.56604 
1 1 1  -14  -43    6 o   16.778   8.3488 -24.4852   12.637   0.0000   0.0000 -24.4852   12.637  ?   ?    16.778   8.3488 0.000000 8.348834 
1 1 1  -14  -43    7 o   43.545   13.941   33.765   15.737   0.0000   0.0000   33.765   15.737  ?   ?    43.545   13.941 0.000000 13.94135 
1 1 1  -14  -43    8 o   45.316   15.513   41.742   19.394   0.0000   0.0000   41.742   19.394  ?   ?    45.316   15.513 0.000000 15.51284 
1 1 1  -14  -43    9 o   35.520   14.567   25.181   18.948   0.0000   0.0000   25.181   18.948  ?   ?    35.520   14.567 0.000000 14.56695 
1 1 1  -14  -43   10 o   27.967   12.595   8.6393   16.993   0.0000   0.0000   8.6393   16.993  ?   ?    27.967   12.595 0.000000 12.59482 
1 1 1  -14  -43   11 o   27.833   10.615   11.739   9.4045   9.5943   11.286   16.612   17.010   26.612   11.108   30.767   13.266 -4.154758 17.30192 
1 1 1  -14  -43   12 o   22.339   9.5045   4.7928   8.5218   5.6934   9.8974   2.2116   16.756   23.604   10.147   25.090   11.730 -1.485731 15.50988 
1 1 1  -14  -43   13 o   36.743   10.664   22.168   9.5079   15.503   14.084   27.750   12.888   29.581   12.382   38.318   12.642 -8.736950 17.69573 
1 1 1  -14  -43   14 o   20.417   9.5778  -2.3165   11.332  -2.3165   11.332   0.0000   0.0000   20.417   9.5778  ?   ?  0.000000 9.577838 
1 1 1  -14  -43   15 o   20.701   10.020  -7.0086   14.591  -7.0086   14.591   0.0000   0.0000   20.701   10.020  ?   ?  0.000000 10.01972 
1 1 1  -14  -43   16 o   18.122   8.7769  -7.6577   11.240  -7.6577   11.240   0.0000   0.0000   18.122   8.7769  ?   ?  0.000000 8.776928 
1 1 1  -14  -42    1 o   31.575   12.997   10.481   15.157   0.0000   0.0000   10.481   15.157  ?   ?    31.575   12.997 0.000000 12.99739 
1 1 1  -14  -42    2 o   22.264   10.559 -11.1263   14.479   0.0000   0.0000 -11.1263   14.479  ?   ?    22.264   10.559 0.000000 10.55933 
1 1 1  -14  -42    3 o   51.407   14.423   41.703   17.684   0.0000   0.0000   41.703   17.684  ?   ?    51.407   14.423 0.000000 14.42269 
1 1 1  -14  -42    4 o   42.291   17.712   32.284   28.844   0.0000   0.0000   32.284   28.844  ?   ?    42.291   17.712 0.000000 17.71184 
1 1 1  -14  -42    5 o   27.408   13.219 -16.3574   24.847   0.0000   0.0000 -16.3574   24.847  ?   ?    27.408   13.219 0.000000 13.21908 
1 1 1  -14  -42    6 o   42.965   17.898   37.325   29.218   0.0000   0.0000   37.325   29.218  ?   ?    42.965   17.898 0.000000 17.89785 
1 1 1  -14  -42    7 f   42.518   14.988   31.715   18.170   0.0000   0.0000   31.715   18.170  ?   ?    42.518   14.988 0.000000 14.98833 
1 1 1  -14  -42    8 o   40.145   15.847   30.538   21.519   0.0000   0.0000   30.538   21.519  ?   ?    40.145   15.847 0.000000 15.84675 
1 1 1  -14  -42    9 o   39.522   15.492   30.090   20.440   0.0000   0.0000   30.090   20.440  ?   ?    39.522   15.492 0.000000 15.49183 
1 1 1  -14  -42   10 o   27.792   12.294   6.7710   15.447   0.0000   0.0000   6.7710   15.447  ?   ?    27.792   12.294 0.000000 12.29411 
1 1 1  -14  -42   11 o   18.820   8.3577   0.0779   7.2077  -3.3193   9.6903   4.2847   10.783   19.608   9.0829   24.087   10.473 -4.479137 13.86300 
1 1 1  -14  -42   12 o   25.244   10.824   6.5067   11.208   0.0000   0.0000   6.5067   11.208  ?   ?    25.244   10.824 0.000000 10.82448 
1 1 1  -14  -42   13 o   23.422   9.5328   6.3328   8.0392  -2.2535   11.099   15.808   11.660   20.875   9.6877   30.883   11.809 -10.00815 15.27464 
1 1 1  -14  -42   14 o   26.471   10.335   10.193   9.0679   2.2729   13.652   16.445   12.130   23.926   10.974   30.854   11.980 -6.927895 16.24620 
1 1 1  -14  -42   15 o   23.964   10.101   6.7553   9.4769   14.906   15.883   2.2494   11.809   29.394   12.746   22.775   10.354 6.619295 16.42141 
1 1 1  -14  -42   16 f   21.243   9.9588  -1.7354   12.217  -1.7354   12.217   0.0000   0.0000   21.243   9.9588  ?   ?  0.000000 9.958797 
1 1 1  -14  -42   17 o   27.397   12.253   12.841   15.776   12.841   15.776   0.0000   0.0000   27.397   12.253  ?   ?  0.000000 12.25273 
1 1 1  -14  -41    1 o   40.095   14.329   22.570   16.657   0.0000   0.0000   22.570   16.657  ?   ?    40.095   14.329 0.000000 14.32907 
1 1 1  -14  -41    2 o   87.528   10.611  100.513   20.857   0.0000   0.0000  100.513   20.857  ?   ?    87.528   10.611 0.000000 10.61077 
1 1 1  -14  -41    3 o   28.638   12.563   2.6651   15.817   0.0000   0.0000   2.6651   15.817  ?   ?    28.638   12.563 0.000000 12.56260 
1 1 1  -14  -41    4 o   61.640   13.314   54.836   18.263   0.0000   0.0000   54.836   18.263  ?   ?    61.640   13.314 0.000000 13.31411 
1 1 1  -14  -41    5 o   46.063   14.811   33.118   17.747   0.0000   0.0000   33.118   17.747  ?   ?    46.063   14.811 0.000000 14.81066 
1 1 1  -14  -41    6 o   29.154   13.830 -11.1413   24.869   0.0000   0.0000 -11.1413   24.869  ?   ?    29.154   13.830 0.000000 13.83032 
1 1 1  -14  -41    7 o   24.401   12.148 -44.4377   26.874   0.0000   0.0000 -44.4377   26.874  ?   ?    24.401   12.148 0.000000 12.14765 
1 1 1  -14  -41    8 o   47.905   16.849   41.973   22.952   0.0000   0.0000   41.973   22.952  ?   ?    47.905   16.849 0.000000 16.84899 
1 1 1  -14  -41    9 o   51.479   17.179   50.297   23.780   0.0000   0.0000   50.297   23.780  ?   ?    51.479   17.179 0.000000 17.17915 
1 1 1  -14  -41   10 o   22.211   10.183  -2.9002   11.742   0.0000   0.0000  -2.9002   11.742  ?   ?    22.211   10.183 0.000000 10.18325 
1 1 1  -14  -41   11 o   24.781   10.479   5.0362   10.253   0.0000   0.0000   5.0362   10.253  ?   ?    24.781   10.479 0.000000 10.47939 
1 1 1  -14  -41   12 o   42.570   13.533   31.033   14.849   0.0000   0.0000   31.033   14.849  ?   ?    42.570   13.533 0.000000 13.53278 
1 1 1  -14  -41   13 o   30.682   11.211   14.154   10.268   15.470   16.657   13.347   13.039   31.789   13.396   30.249   12.203 1.539946 18.12025 
1 1 1  -14  -41   14 o   58.873   9.1489   48.798   11.947   36.246   17.909   58.863   16.037   42.363   14.885   61.070   11.883 -18.70700 19.04607 
1 1 1  -14  -41   15 o   44.276   10.537   30.169   10.540   37.709   18.409   26.491   12.856   42.013   15.058   38.620   12.621 3.392208 19.64760 
1 1 1  -14  -41   16 o   27.402   12.275   9.0893   15.904   9.0893   15.904   0.0000   0.0000   27.402   12.275  ?   ?  0.000000 12.27506 
1 1 1  -14  -41   17 o   34.377   14.052   25.803   17.558   25.803   17.558   0.0000   0.0000   34.377   14.052  ?   ?  0.000000 14.05163 
1 1 1  -14  -41   18 o   26.627   11.538   10.419   12.997   10.419   12.997   0.0000   0.0000   26.627   11.538  ?   ?  0.000000 11.53811 
1 1 1  -14  -40    1 o   61.283   16.403   55.584   23.499   0.0000   0.0000   55.584   23.499  ?   ?    61.283   16.403 0.000000 16.40288 
1 1 1  -14  -40    2 o   48.757   16.594   35.290   22.187   0.0000   0.0000   35.290   22.187  ?   ?    48.757   16.594 0.000000 16.59429 
1 1 1  -14  -40    3 o   68.625   12.781   63.897   19.367   0.0000   0.0000   63.897   19.367  ?   ?    68.625   12.781 0.000000 12.78087 
1 1 1  -14  -40    4 o   46.042   14.708   30.719   17.524   0.0000   0.0000   30.719   17.524  ?   ?    46.042   14.708 0.000000 14.70844 
1 1 1  -14  -40    5 o   45.829   14.784   30.895   17.673   0.0000   0.0000   30.895   17.673  ?   ?    45.829   14.784 0.000000 14.78378 
1 1 1  -14  -40    6 o   33.813   13.732   12.154   16.639   0.0000   0.0000   12.154   16.639  ?   ?    33.813   13.732 0.000000 13.73198 
1 1 1  -14  -40    7 o   32.769   15.126  -2.3287   26.525   0.0000   0.0000  -2.3287   26.525  ?   ?    32.769   15.126 0.000000 15.12580 
1 1 1  -14  -40    9 o   36.397   12.999   18.793   13.707   0.0000   0.0000   18.793   13.707  ?   ?    36.397   12.999 0.000000 12.99930 
1 1 1  -14  -40   10 o   28.002   11.786   6.4850   12.870   0.0000   0.0000   6.4850   12.870  ?   ?    28.002   11.786 0.000000 11.78584 
1 1 1  -14  -40   11 o   27.435   10.584   8.7731   9.4221  -9.0347   13.545   25.470   13.115   21.851   10.318   40.997   12.674 -19.14594 16.34299 
1 1 1  -14  -40   12 o   33.037   12.727   15.404   13.611   0.0000   0.0000   15.404   13.611  ?   ?    33.037   12.727 0.000000 12.72709 
1 1 1  -14  -40   13 o   35.694   11.476   19.103   10.655   26.017   16.688   14.344   13.844   39.063   14.290   31.959   12.680 7.103964 19.10441 
1 1 1  -14  -40   14 o   65.604   8.6651   57.853   12.713   58.012   18.492   57.712   17.507   59.202   13.870   60.215   13.059 -1.013126 19.05037 
1 1 1  -14  -40   15 o   30.793   13.112   13.262   16.242   13.262   16.242   0.0000   0.0000   30.793   13.112  ?   ?  0.000000 13.11222 
1 1 1  -14  -40   16 o   50.623   10.589   38.463   11.892   46.310   18.931   33.348   15.285   48.174   15.276   42.613   13.749 5.560844 20.55222 
1 1 1  -14  -40   17 o   12.168   6.1065 -18.6440   7.4322 -18.5917   13.215 -18.6682   8.9885   18.022   8.8908   13.999   6.9782 4.023426 11.30228 
1 1 1  -14  -40   19 o   43.326   15.113   42.514   18.441   42.514   18.441   0.0000   0.0000   43.326   15.113  ?   ?  0.000000 15.11291 
1 1 1  -14  -39    1 o   49.115   14.935   32.920   18.308   0.0000   0.0000   32.920   18.308  ?   ?    49.115   14.935 0.000000 14.93506 
1 1 1  -14  -39    2 o   34.941   14.871   6.7494   20.870   0.0000   0.0000   6.7494   20.870  ?   ?    34.941   14.871 0.000000 14.87068 
1 1 1  -14  -39    3 o   71.920   13.805   69.557   21.933   0.0000   0.0000   69.557   21.933  ?   ?    71.920   13.805 0.000000 13.80468 
1 1 1  -14  -39    4 o   36.948   14.294   15.257   17.220   0.0000   0.0000   15.257   17.220  ?   ?    36.948   14.294 0.000000 14.29356 
1 1 1  -14  -39    5 o   94.325   10.680  113.286   22.688   0.0000   0.0000  113.286   22.688  ?   ?    94.325   10.680 0.000000 10.68026 
1 1 1  -14  -39    6 o   36.284   14.497   14.093   18.220   0.0000   0.0000   14.093   18.220  ?   ?    36.284   14.497 0.000000 14.49745 
1 1 1  -14  -39    7 o   26.115   11.976  -6.1253   16.252   0.0000   0.0000  -6.1253   16.252  ?   ?    26.115   11.976 0.000000 11.97598 
1 1 1  -14  -39    8 o   48.147   11.797   31.577   12.917   0.0000   0.0000   31.577   12.917  ?   ?    48.147   11.797 0.000000 11.79688 
1 1 1  -14  -39   10 o   74.974   11.390   75.916   18.962   0.0000   0.0000   75.916   18.962  ?   ?    74.974   11.390 0.000000 11.39036 
1 1 1  -14  -39   11 o   78.359   7.8869   76.971   13.975   90.171   20.498   65.506   19.103   81.466   11.278   67.863   12.747 13.60287 17.01987 
1 1 1  -14  -39   12 o   37.236   12.272   19.967   12.146   0.0000   0.0000   19.967   12.146  ?   ?    37.236   12.272 0.000000 12.27236 
1 1 1  -14  -39   13 o   34.000   12.849   16.114   13.704   0.0000   0.0000   16.114   13.704  ?   ?    34.000   12.849 0.000000 12.84941 
1 1 1  -14  -39   15 o   64.028   9.3344   55.562   13.298   48.833   20.690   60.298   17.359   51.654   15.909   63.198   12.425 -11.54454 20.18627 
1 1 1  -14  -39   16 o   80.051   7.6673   83.251   13.899   71.248   21.039   92.545   18.513   64.990   14.491   80.978   10.199 -15.98773 17.72017 
1 1 1  -14  -39   17 o   21.094   9.8734  -4.7991   11.931   0.0000   0.0000  -4.7991   11.931  ?   ?    21.094   9.8734 0.000000 9.873402 
1 1 1  -14  -39   18 o   39.916   10.877   24.788   10.222   12.303   14.926   35.814   14.027   29.491   12.564   45.743   12.849 -16.25152 17.97125 
1 1 1  -14  -39   19 o   26.733   11.588   8.4741   13.118   8.4741   13.118   0.0000   0.0000   26.733   11.588  ?   ?  0.000000 11.58776 
1 1 1  -14  -39   20 o   25.253   11.572   3.9956   15.134   3.9956   15.134   0.0000   0.0000   25.253   11.572  ?   ?  0.000000 11.57179 
1 1 1  -14  -38    1 f   66.989   10.306   55.430   15.320   0.0000   0.0000   55.430   15.320  ?   ?    66.989   10.306 0.000000 10.30564 
1 1 1  -14  -38    2 o   56.749   10.575   40.301   13.251   0.0000   0.0000   40.301   13.251  ?   ?    56.749   10.575 0.000000 10.57488 
1 1 1  -14  -38    3 o   43.777   15.016   24.307   18.174   0.0000   0.0000   24.307   18.174  ?   ?    43.777   15.016 0.000000 15.01590 
1 1 1  -14  -38    4 o   22.246   10.850 -28.9575   18.012   0.0000   0.0000 -28.9575   18.012  ?   ?    22.246   10.850 0.000000 10.85026 
1 1 1  -14  -38    5 o   68.433   13.183   61.444   19.931   0.0000   0.0000   61.444   19.931  ?   ?    68.433   13.183 0.000000 13.18274 
1 1 1  -14  -38    6 o  102.362   9.3254  128.649   21.643   0.0000   0.0000  128.649   21.643  ?   ?   102.362   9.3254 0.000000 9.325371 
1 1 1  -14  -38    7 o   60.210   11.161   46.742   14.838   0.0000   0.0000   46.742   14.838  ?   ?    60.210   11.161 0.000000 11.16099 
1 1 1  -14  -38    8 o   58.175   11.303   44.150   14.530   0.0000   0.0000   44.150   14.530  ?   ?    58.175   11.303 0.000000 11.30267 
1 1 1  -14  -38    9 o   46.338   13.647   29.918   15.472   0.0000   0.0000   29.918   15.472  ?   ?    46.338   13.647 0.000000 13.64655 
1 1 1  -14  -38   11 o   26.956   10.549   7.0287   9.4652   10.220   13.501   3.9441   13.273   31.484   12.513   27.791   11.844 3.692917 17.22939 
1 1 1  -14  -38   12 o   40.415   10.411   21.963   9.7054   20.142   15.268   23.199   12.573   38.110   13.707   40.624   12.381 -2.514778 18.47071 
1 1 1  -14  -38   13 o   23.981   11.129  -6.7839   14.650  -6.7839   14.650   0.0000   0.0000   23.981   11.129  ?   ?  0.000000 11.12926 
1 1 1  -14  -38   14 o   26.856   10.961   6.5639   10.664   0.0000   0.0000   6.5639   10.664  ?   ?    26.856   10.961 0.000000 10.96081 
1 1 1  -14  -38   15 o   56.390   13.188   47.853   16.743   0.0000   0.0000   47.853   16.743  ?   ?    56.390   13.188 0.000000 13.18823 
1 1 1  -14  -38   16 o   29.377   12.025   9.7067   12.881   0.0000   0.0000   9.7067   12.881  ?   ?    29.377   12.025 0.000000 12.02484 
1 1 1  -14  -38   17 o   36.925   10.935   20.101   9.9118   23.393   16.992   18.404   12.203   37.360   14.264   34.714   12.279 2.646511 18.82094 
1 1 1  -14  -38   18 o   53.867   10.368   41.689   12.339   42.331   19.122   41.231   16.151   47.379   15.386   49.364   13.759 -1.984680 20.64064 
1 1 1  -14  -38   19 o   36.590   13.157   23.324   14.066   0.0000   0.0000   23.324   14.066  ?   ?    36.590   13.157 0.000000 13.15662 
1 1 1  -14  -38   20 o   25.786   11.303   6.1766   12.784   6.1766   12.784   0.0000   0.0000   25.786   11.303  ?   ?  0.000000 11.30334 
1 1 1  -14  -38   21 o   23.292   10.595   1.7026   12.390   1.7026   12.390   0.0000   0.0000   23.292   10.595  ?   ?  0.000000 10.59522 
1 1 1  -14  -37    1 o  163.546   10.072  320.969   37.580   0.0000   0.0000  320.969   37.580  ?   ?   163.546   10.072 0.000000 10.07235 
1 1 1  -14  -37    2 o  106.669   8.3374  135.198   20.226   0.0000   0.0000  135.198   20.226  ?   ?   106.669   8.3374 0.000000 8.337427 
1 1 1  -14  -37    3 o   77.896   9.9058   73.736   17.289   0.0000   0.0000   73.736   17.289  ?   ?    77.896   9.9058 0.000000 9.905764 
1 1 1  -14  -37    4 o   30.353   12.476   5.2504   13.939   0.0000   0.0000   5.2504   13.939  ?   ?    30.353   12.476 0.000000 12.47581 
1 1 1  -14  -37    5 f   44.407   13.898   25.207   15.718   0.0000   0.0000   25.207   15.718  ?   ?    44.407   13.898 0.000000 13.89771 
1 1 1  -14  -37    6 o   18.981   9.0290 -12.4667   10.745   0.0000   0.0000 -12.4667   10.745  ?   ?    18.981   9.0290 0.000000 9.029021 
1 1 1  -14  -37    7 o   93.899   8.2773  106.054   17.635   0.0000   0.0000  106.054   17.635  ?   ?    93.899   8.2773 0.000000 8.277264 
1 1 1  -14  -37    8 o   36.287   12.634   15.857   12.883   0.0000   0.0000   15.857   12.883  ?   ?    36.287   12.634 0.000000 12.63350 
1 1 1  -14  -37    9 f   52.556   13.479   37.185   16.317   0.0000   0.0000   37.185   16.317  ?   ?    52.556   13.479 0.000000 13.47930 
1 1 1  -14  -37   10 o   44.940   13.647   27.425   15.293   0.0000   0.0000   27.425   15.293  ?   ?    44.940   13.647 0.000000 13.64698 
1 1 1  -14  -37   13 o   27.783   12.332  -0.0035   15.672  -0.0035   15.672   0.0000   0.0000   27.783   12.332  ?   ?  0.000000 12.33177 
1 1 1  -14  -37   14 o   37.957   10.958   19.552   10.065   17.599   17.281   20.554   12.381   36.879   14.305   38.467   12.371 -1.588154 18.91202 
1 1 1  -14  -37   15 o   38.200   13.329   20.850   14.346   0.0000   0.0000   20.850   14.346  ?   ?    38.200   13.329 0.000000 13.32914 
1 1 1  -14  -37   16 o   29.741   12.143   9.0995   13.095   0.0000   0.0000   9.0995   13.095  ?   ?    29.741   12.143 0.000000 12.14304 
1 1 1  -14  -37   17 o   19.450   8.8533  -2.8858   8.6681  -8.0201   12.105   2.5182   12.418   20.922   9.8412   25.507   11.162 -4.585096 14.88084 
1 1 1  -14  -37   18 o   32.261   11.391   14.759   10.499  -8.6481   16.378   31.086   13.679   23.927   11.313   44.809   12.724 -20.88191 17.02601 
1 1 1  -14  -37   19 o   35.532   11.006   18.772   9.8853   14.207   16.848   21.169   12.207   32.212   13.517   36.741   12.309 -4.528946 18.28183 
1 1 1  -14  -37   20 o   14.788   7.1048  -8.0275   7.0172 -11.0493   11.309  -6.1358   8.9479   18.617   8.9637   17.870   8.4227 0.7469330 12.30003 
1 1 1  -14  -37   21 o   28.814   12.092   11.172   13.485   11.172   13.485   0.0000   0.0000   28.814   12.092  ?   ?  0.000000 12.09202 
1 1 1  -14  -37   22 o   36.175   13.574   24.855   15.233   24.855   15.233   0.0000   0.0000   36.175   13.574  ?   ?  0.000000 13.57424 
1 1 1  -14  -36    1 o   84.851   19.540   96.213   37.223   0.0000   0.0000   96.213   37.223  ?   ?    84.851   19.540 0.000000 19.53996 
1 1 1  -14  -36    2 o  160.337   7.9576  302.008   29.158   0.0000   0.0000  302.008   29.158  ?   ?   160.337   7.9576 0.000000 7.957631 
1 1 1  -14  -36    3 f  179.788   8.0803  380.321   33.218   0.0000   0.0000  380.321   33.218  ?   ?   179.788   8.0803 0.000000 8.080338 
1 1 1  -14  -36    4 o   51.180   12.278   33.001   14.220   0.0000   0.0000   33.001   14.220  ?   ?    51.180   12.278 0.000000 12.27755 
1 1 1  -14  -36    5 o   43.610   13.656   23.675   15.174   0.0000   0.0000   23.675   15.174  ?   ?    43.610   13.656 0.000000 13.65622 
1 1 1  -14  -36    6 o   54.016   13.341   37.428   16.421   0.0000   0.0000   37.428   16.421  ?   ?    54.016   13.341 0.000000 13.34064 
1 1 1  -14  -36    7 o   72.773   9.2204   64.071   15.037   0.0000   0.0000   64.071   15.037  ?   ?    72.773   9.2204 0.000000 9.220394 
1 1 1  -14  -36    8 o   32.866   11.915   11.662   11.566   0.0000   0.0000   11.662   11.566  ?   ?    32.866   11.915 0.000000 11.91513 
1 1 1  -14  -36    9 o   83.538   8.8373   84.397   16.668   0.0000   0.0000   84.397   16.668  ?   ?    83.538   8.8373 0.000000 8.837342 
1 1 1  -14  -36   10 o   48.328   13.750   30.981   15.957   0.0000   0.0000   30.981   15.957  ?   ?    48.328   13.750 0.000000 13.74952 
1 1 1  -14  -36   12 o   76.315   13.950   78.513   23.505   78.513   23.505   0.0000   0.0000   76.315   13.950  ?   ?  0.000000 13.94954 
1 1 1  -14  -36   15 o   28.491   10.581   9.1268   9.2090   2.5689   16.636   12.024   11.058   29.494   12.913   31.660   11.624 -2.165327 17.37370 
1 1 1  -14  -36   16 o   33.817   12.836   14.233   13.711   0.0000   0.0000   14.233   13.711  ?   ?    33.817   12.836 0.000000 12.83616 
1 1 1  -14  -36   17 o   54.864   13.308   44.155   16.564   0.0000   0.0000   44.155   16.564  ?   ?    54.864   13.308 0.000000 13.30792 
1 1 1  -14  -36   18 o   31.111   11.054   12.786   9.8987  -3.7204   14.297   27.982   13.718   24.470   11.226   43.241   12.880 -18.77073 17.08506 
1 1 1  -14  -36   19 o   30.375   11.249   12.158   10.394   1.6126   16.513   19.078   13.376   27.601   12.424   35.844   12.837 -8.243256 17.86449 
1 1 1  -14  -36   20 o   25.830   11.707   0.5435   14.958   0.5435   14.958   0.0000   0.0000   25.830   11.707  ?   ?  0.000000 11.70683 
1 1 1  -14  -36   21 o   18.287   8.5932  -5.9659   9.1895   6.0487   14.529 -13.9764   11.864   27.434   12.037   18.430   8.9472 9.004183 14.99837 
1 1 1  -14  -36   22 o   25.116   11.488   1.1126   14.828   1.1126   14.828   0.0000   0.0000   25.116   11.488  ?   ?  0.000000 11.48822 
1 1 1  -14  -36   23 o   51.898   15.409   53.460   19.661   53.460   19.661   0.0000   0.0000   51.898   15.409  ?   ?  0.000000 15.40929 
1 1 1  -14  -35    1 o   85.101   19.020   94.768   36.172   0.0000   0.0000   94.768   36.172  ?   ?    85.101   19.020 0.000000 19.02006 
1 1 1  -14  -35    2 o   87.504   17.417   98.463   33.709   0.0000   0.0000   98.463   33.709  ?   ?    87.504   17.417 0.000000 17.41674 
1 1 1  -14  -35    3 o   60.862   10.597   45.092   14.248   0.0000   0.0000   45.092   14.248  ?   ?    60.862   10.597 0.000000 10.59700 
1 1 1  -14  -35    4 o   28.956   10.380   8.6170   8.7485   0.0000   0.0000   8.6170   8.7485  ?   ?    28.956   10.380 0.000000 10.38028 
1 1 1  -14  -35    5 o  109.922   7.7478  141.993   19.399   0.0000   0.0000  141.993   19.399  ?   ?   109.922   7.7478 0.000000 7.747825 
1 1 1  -14  -35    6 o   37.071   12.138   16.193   11.889   0.0000   0.0000   16.193   11.889  ?   ?    37.071   12.138 0.000000 12.13776 
1 1 1  -14  -35    8 o   62.004   10.305   47.106   14.133   0.0000   0.0000   47.106   14.133  ?   ?    62.004   10.305 0.000000 10.30464 
1 1 1  -14  -35    9 o  158.879   7.5015  297.415   27.245   0.0000   0.0000  297.415   27.245  ?   ?   158.879   7.5015 0.000000 7.501469 
1 1 1  -14  -35   11 o   74.751   11.711   70.207   19.410   0.0000   0.0000   70.207   19.410  ?   ?    74.751   11.711 0.000000 11.71097 
1 1 1  -14  -35   12 o   17.055   8.4167 -24.4826   11.879   0.0000   0.0000 -24.4826   11.879  ?   ?    17.055   8.4167 0.000000 8.416671 
1 1 1  -14  -35   14 o   70.430   14.412   67.857   22.485   67.857   22.485   0.0000   0.0000   70.430   14.412  ?   ?  0.000000 14.41225 
1 1 1  -14  -35   15 o   72.437   7.7694   64.036   12.700   65.617   19.676   62.907   16.628   70.011   12.728   69.975   10.706 0.3555298E-01 16.63187 
1 1 1  -14  -35   16 o   45.649   10.743   27.553   11.054   40.340   18.752   20.744   13.683   52.634   14.882   39.190   13.030 13.44408 19.78018 
1 1 1  -14  -35   17 o   43.989   12.558   27.124   13.288   0.0000   0.0000   27.124   13.288  ?   ?    43.989   12.558 0.000000 12.55775 
1 1 1  -14  -35   18 o   57.813   11.720   46.023   15.000   0.0000   0.0000   46.023   15.000  ?   ?    57.813   11.720 0.000000 11.71964 
1 1 1  -14  -35   19 o   52.210   9.8664   36.369   11.376   41.769   19.043   33.372   14.186   51.110   15.163   47.723   12.732 3.387047 19.79898 
1 1 1  -14  -35   20 o   28.872   10.777   10.369   9.5752   7.4896   13.731   13.094   13.359   28.897   12.169   32.008   12.531 -3.110359 17.46706 
1 1 1  -14  -35   21 o   21.118   9.3158   0.3165   8.8107  -7.0369   12.628   7.2925   12.299   21.517   10.099   27.618   11.566 -6.100552 15.35479 
1 1 1  -14  -35   22 o   27.127   10.479   9.1886   9.2465   17.529   13.085   0.8710   13.068   33.815   12.603   24.551   11.052 9.263943 16.76206 
1 1 1  -14  -35   23 o   21.413   9.5501   0.5401   9.5145  -0.0002   15.249   0.8844   12.175   25.117   11.549   23.584   10.637 1.533468 15.70112 
1 1 1  -14  -35   24 o   67.405   15.020   82.482   22.616   82.482   22.616   0.0000   0.0000   67.405   15.020  ?   ?  0.000000 15.02045 
1 1 1  -14  -35   25 o   46.397   15.227   44.304   18.706   44.304   18.706   0.0000   0.0000   46.397   15.227  ?   ?  0.000000 15.22723 
1 1 1  -14  -34    1 o  153.293   8.0230  274.396   28.096   0.0000   0.0000  274.396   28.096  ?   ?   153.293   8.0230 0.000000 8.023036 
1 1 1  -14  -34    2 o   84.151   17.422   90.171   32.502   0.0000   0.0000   90.171   32.502  ?   ?    84.151   17.422 0.000000 17.42227 
1 1 1  -14  -34    3 o   56.820   18.947   39.730   28.927   0.0000   0.0000   39.730   28.927  ?   ?    56.820   18.947 0.000000 18.94678 
1 1 1  -14  -34    4 o   38.549   9.1797   18.115   7.9953   0.0000   0.0000   18.115   7.9953  ?   ?    38.549   9.1797 0.000000 9.179681 
1 1 1  -14  -34    5 o   55.729   8.1929   37.029   10.155   0.0000   0.0000   37.029   10.155  ?   ?    55.729   8.1929 0.000000 8.192896 
1 1 1  -14  -34    6 o  102.226   8.0558  122.909   18.726   0.0000   0.0000  122.909   18.726  ?   ?   102.226   8.0558 0.000000 8.055759 
1 1 1  -14  -34    7 o  167.565   9.6720  332.642   36.996   0.0000   0.0000  332.642   36.996  ?   ?   167.565   9.6720 0.000000 9.672043 
1 1 1  -14  -34    8 o   65.472   12.500   53.241   18.078   0.0000   0.0000   53.241   18.078  ?   ?    65.472   12.500 0.000000 12.50036 
1 1 1  -14  -34    9 o   59.080   16.440   45.494   23.077   0.0000   0.0000   45.494   23.077  ?   ?    59.080   16.440 0.000000 16.43971 
1 1 1  -14  -34   10 o  139.495   9.8088  232.860   31.167   0.0000   0.0000  232.860   31.167  ?   ?   139.495   9.8088 0.000000 9.808825 
1 1 1  -14  -34   11 o   83.584   11.156   85.751   20.843   0.0000   0.0000   85.751   20.843  ?   ?    83.584   11.156 0.000000 11.15623 
1 1 1  -14  -34   12 o   47.721   12.847   29.228   14.364   0.0000   0.0000   29.228   14.364  ?   ?    47.721   12.847 0.000000 12.84727 
1 1 1  -14  -34   13 o   48.417   10.138   29.338   10.892   30.495   16.865   28.511   14.266   48.219   14.260   46.918   12.876 1.300945 19.21275 
1 1 1  -14  -34   15 o   49.039   15.695   33.213   19.945   33.213   19.945   0.0000   0.0000   49.039   15.695  ?   ?  0.000000 15.69472 
1 1 1  -14  -34   16 o   51.839   10.326   34.466   11.841   27.095   17.191   41.119   16.332   44.497   14.597   55.122   13.116 -10.62498 19.62412 
1 1 1  -14  -34   17 o   53.657   10.524   37.366   12.483   25.898   19.518   45.304   16.238   43.270   15.505   57.854   12.601 -14.58356 19.97983 
1 1 1  -14  -34   18 o   39.303   11.417   20.818   10.894  -6.6813   15.631   46.791   15.191   25.299   11.654   59.064   11.633 -33.76543 16.46666 
1 1 1  -14  -34   19 o   66.577   12.237   61.017   17.988   0.0000   0.0000   61.017   17.988  ?   ?    66.577   12.237 0.000000 12.23656 
1 1 1  -14  -34   20 o   31.656   11.388   12.898   10.541   21.586   16.634   7.0694   13.625   38.610   14.243   29.141   12.187 9.468504 18.74489 
1 1 1  -14  -34   21 o   18.549   8.5104  -3.8275   8.2209  -0.0001   14.986  -5.4750   9.8324   26.388   11.861   19.675   9.1263 6.712482 14.96536 
1 1 1  -14  -34   22 o   66.434   8.9966   58.330   13.350   70.672   20.766   49.636   17.428   67.514   13.881   56.465   13.622 11.04884 19.44858 
1 1 1  -14  -34   23 o   33.986   11.306   17.059   10.301  -7.6465   14.921   39.560   14.240   22.965   10.840   50.835   12.344 -27.86973 16.42811 
1 1 1  -14  -34   24 o   30.828   10.570   13.853   9.0049   5.5300   14.216   19.430   11.637   26.909   11.853   35.074   12.016 -8.164925 16.87886 
1 1 1  -14  -34   25 o   44.803   15.185   39.759   18.575   39.759   18.575   0.0000   0.0000   44.803   15.185  ?   ?  0.000000 15.18460 
1 1 1  -14  -34   26 o   55.642   15.218   59.546   19.968   59.546   19.968   0.0000   0.0000   55.642   15.218  ?   ?  0.000000 15.21833 
1 1 1  -14  -33    1 o  135.256   7.8915  213.213   24.363   0.0000   0.0000  213.213   24.363  ?   ?   135.256   7.8915 0.000000 7.891524 
1 1 1  -14  -33    2 o   53.109   8.8652   33.733   10.413   0.0000   0.0000   33.733   10.413  ?   ?    53.109   8.8652 0.000000 8.865242 
1 1 1  -14  -33    3 o  114.644   7.0630  152.953   18.472   0.0000   0.0000  152.953   18.472  ?   ?   114.644   7.0630 0.000000 7.062989 
1 1 1  -14  -33    4 o   72.878   14.514   65.937   23.395   0.0000   0.0000   65.937   23.395  ?   ?    72.878   14.514 0.000000 14.51358 
1 1 1  -14  -33    5 o   87.416   7.1157   89.270   14.136   0.0000   0.0000   89.270   14.136  ?   ?    87.416   7.1157 0.000000 7.115748 
1 1 1  -14  -33    6 o   82.456   7.1356   79.552   13.356   0.0000   0.0000   79.552   13.356  ?   ?    82.456   7.1356 0.000000 7.135635 
1 1 1  -14  -33    7 o  121.001   7.2924  170.920   20.134   0.0000   0.0000  170.920   20.134  ?   ?   121.001   7.2924 0.000000 7.292370 
1 1 1  -14  -33    8 o   95.864   13.391  112.760   28.627   0.0000   0.0000  112.760   28.627  ?   ?    95.864   13.391 0.000000 13.39115 
1 1 1  -14  -33    9 o   53.717   13.604   36.304   16.768   0.0000   0.0000   36.304   16.768  ?   ?    53.717   13.604 0.000000 13.60413 
1 1 1  -14  -33   10 f   80.407   11.317   78.581   20.285   0.0000   0.0000   78.581   20.285  ?   ?    80.407   11.317 0.000000 11.31734 
1 1 1  -14  -33   11 o  120.559   7.9140  171.103   21.751   0.0000   0.0000  171.103   21.751  ?   ?   120.559   7.9140 0.000000 7.914013 
1 1 1  -14  -33   12 o   22.892   10.633 -10.5469   13.415   0.0000   0.0000 -10.5469   13.415  ?   ?    22.892   10.633 0.000000 10.63287 
1 1 1  -14  -33   13 o   16.660   8.1312 -18.0689   10.163   0.0000   0.0000 -18.0689   10.163  ?   ?    16.660   8.1312 0.000000 8.131150 
1 1 1  -14  -33   14 o   72.558   8.0158   62.996   13.111   48.587   20.103   73.661   17.295   60.802   14.606   77.699   9.9371 -16.89740 17.66599 
1 1 1  -14  -33   15 o  162.419   11.249  325.866   41.626  325.866   41.626   0.0000   0.0000  162.419   11.249  ?   ?  0.000000 11.24932 
1 1 1  -14  -33   17 o   46.789   13.703   29.669   15.637   0.0000   0.0000   29.669   15.637  ?   ?    46.789   13.703 0.000000 13.70303 
1 1 1  -14  -33   18 o   23.831   10.032   2.2848   9.3285   11.626   13.309  -6.7353   13.079   32.862   12.604   23.260   10.695 9.602041 16.53018 
1 1 1  -14  -33   19 o   73.972   8.0292   67.421   13.398   66.529   21.628   67.976   17.066   68.758   14.192   72.515   10.577 -3.757652 17.70027 
1 1 1  -14  -33   20 o   30.799   12.370   9.3945   13.337   0.0000   0.0000   9.3945   13.337  ?   ?    30.799   12.370 0.000000 12.37015 
1 1 1  -14  -33   21 o   20.849   9.4452  -3.0206   9.7230   15.217   15.309 -15.3506   12.588   34.679   13.460   19.501   9.4064 15.17772 16.42129 
1 1 1  -14  -33   22 o   17.422   8.1387  -5.8732   8.0411  -4.7830   14.883  -6.3226   9.5558   24.639   11.358   19.068   8.8961 5.570532 14.42703 
1 1 1  -14  -33   23 o   91.345   7.8492  106.129   16.277  123.234   25.006   93.554   21.441   92.691   12.054   80.870   11.923 11.82175 16.95411 
1 1 1  -14  -33   24 o   40.072   10.873   23.395   10.240   42.514   14.578   4.7763   14.387   53.099   12.229   27.284   11.975 25.81536 17.11532 
1 1 1  -14  -33   25 o   38.481   13.498   25.153   14.723   0.0000   0.0000   25.153   14.723  ?   ?    38.481   13.498 0.000000 13.49779 
1 1 1  -14  -33   26 o   22.493   10.574  -5.0337   13.942  -5.0337   13.942   0.0000   0.0000   22.493   10.574  ?   ?  0.000000 10.57432 
1 1 1  -14  -33   27 o   25.922   11.312   6.2349   12.679   6.2349   12.679   0.0000   0.0000   25.922   11.312  ?   ?  0.000000 11.31242 
1 1 1  -14  -32    1 o  177.456   7.3373  365.321   29.784   0.0000   0.0000  365.321   29.784  ?   ?   177.456   7.3373 0.000000 7.337301 
1 1 1  -14  -32    2 o   87.363   7.3037   89.009   14.494   0.0000   0.0000   89.009   14.494  ?   ?    87.363   7.3037 0.000000 7.303741 
1 1 1  -14  -32    3 o  176.871   7.4273  363.252   30.048   0.0000   0.0000  363.252   30.048  ?   ?   176.871   7.4273 0.000000 7.427305 
1 1 1  -14  -32    4 f   90.694   7.0017   95.809   14.445   0.0000   0.0000   95.809   14.445  ?   ?    90.694   7.0017 0.000000 7.001673 
1 1 1  -14  -32    5 f   77.645   14.130   74.077   24.224   0.0000   0.0000   74.077   24.224  ?   ?    77.645   14.130 0.000000 14.12969 
1 1 1  -14  -32    6 o  165.112   11.980  324.321   45.038   0.0000   0.0000  324.321   45.038  ?   ?   165.112   11.980 0.000000 11.98024 
1 1 1  -14  -32    7 o   90.483   13.549   99.855   27.240   0.0000   0.0000   99.855   27.240  ?   ?    90.483   13.549 0.000000 13.54869 
1 1 1  -14  -32    8 o  162.625   9.5640  311.244   35.498   0.0000   0.0000  311.244   35.498  ?   ?   162.625   9.5640 0.000000 9.564006 
1 1 1  -14  -32    9 o  121.989   7.4615  173.787   20.766   0.0000   0.0000  173.787   20.766  ?   ?   121.989   7.4615 0.000000 7.461483 
1 1 1  -14  -32   10 o  152.280   9.5036  273.841   33.011   0.0000   0.0000  273.841   33.011  ?   ?   152.280   9.5036 0.000000 9.503565 
1 1 1  -14  -32   11 o   75.467   11.816   69.527   19.771   0.0000   0.0000   69.527   19.771  ?   ?    75.467   11.816 0.000000 11.81561 
1 1 1  -14  -32   12 o   48.942   11.236   29.675   12.340   0.0000   0.0000   29.675   12.340  ?   ?    48.942   11.236 0.000000 11.23647 
1 1 1  -14  -32   13 o   31.780   12.909   6.1657   14.709   0.0000   0.0000   6.1657   14.709  ?   ?    31.780   12.909 0.000000 12.90930 
1 1 1  -14  -32   14 o   83.370   10.245   84.220   19.169   0.0000   0.0000   84.220   19.169  ?   ?    83.370   10.245 0.000000 10.24507 
1 1 1  -14  -32   15 o  204.602   7.5028  493.132   35.132  515.306   51.909  474.391   47.722  205.974   11.034  198.089   10.547 7.884811 15.26367 
1 1 1  -14  -32   16 o   43.945   12.059   24.667   12.514   37.804   19.296   15.130   16.440   53.328   15.102   37.639   14.106 15.68889 20.66537 
1 1 1  -14  -32   17 o   23.511   10.811  -7.8550   13.368  -7.8550   13.368   0.0000   0.0000   23.511   10.811  ?   ?  0.000000 10.81107 
1 1 1  -14  -32   18 o   59.914   11.608   46.329   15.368   0.0000   0.0000   46.329   15.368  ?   ?    59.914   11.608 0.000000 11.60817 
1 1 1  -14  -32   19 o   39.816   11.789   20.857   11.522   30.719   17.867   13.836   15.075   46.946   14.835   35.206   13.436 11.74078 20.01507 
1 1 1  -14  -32   20 o   31.374   10.978   11.936   9.7348   16.829   17.209   9.6337   11.805   37.372   14.333   30.557   11.831 6.814169 18.58508 
1 1 1  -14  -32   22 o   33.968   11.650   15.338   10.939   18.319   17.060   13.256   14.257   37.062   14.256   33.286   12.970 3.776001 19.27307 
1 1 1  -14  -32   23 o   80.659   8.1451   82.254   14.855   87.504   22.680   78.310   19.658   77.836   13.180   75.083   11.811 2.753502 17.69774 
1 1 1  -14  -32   24 o   37.594   13.229   21.341   14.150   0.0000   0.0000   21.341   14.150  ?   ?    37.594   13.229 0.000000 13.22903 
1 1 1  -14  -32   25 o   35.662   11.051   18.552   9.9653   28.317   14.215   9.1147   13.974   42.103   13.222   29.288   12.301 12.81565 18.05955 
1 1 1  -14  -32   26 o   23.580   10.083   3.8293   9.6772  -2.7591   15.136   8.3849   12.586   24.428   11.328   27.815   11.678 -3.386562 16.26971 
1 1 1  -14  -32   27 o   35.335   13.271   21.254   14.567   21.254   14.567   0.0000   0.0000   35.335   13.271  ?   ?  0.000000 13.27077 
1 1 1  -14  -31    1 o  214.996   7.7231  535.860   38.003   0.0000   0.0000  535.860   38.003  ?   ?   214.996   7.7231 0.000000 7.723095 
1 1 1  -14  -31    2 o  336.966   9.6551  1323.81   74.507   0.0000   0.0000  1323.81   74.507  ?   ?   336.966   9.6551 0.000000 9.655139 
1 1 1  -14  -31    3 o   84.084   8.8425   83.052   16.790   0.0000   0.0000   83.052   16.790  ?   ?    84.084   8.8425 0.000000 8.842503 
1 1 1  -14  -31    4 o  107.939   6.9961  135.329   17.218   0.0000   0.0000  135.329   17.218  ?   ?   107.939   6.9961 0.000000 6.996116 
1 1 1  -14  -31    5 o  160.368   7.1766  298.350   26.317   0.0000   0.0000  298.350   26.317  ?   ?   160.368   7.1766 0.000000 7.176590 
1 1 1  -14  -31    6 o   95.995   12.805  110.870   27.477   0.0000   0.0000  110.870   27.477  ?   ?    95.995   12.805 0.000000 12.80502 
1 1 1  -14  -31    8 o   30.944   9.8333   11.046   7.8406   0.0000   0.0000   11.046   7.8406  ?   ?    30.944   9.8333 0.000000 9.833280 
1 1 1  -14  -31    9 o  258.450   8.6440  780.057   51.142   0.0000   0.0000  780.057   51.142  ?   ?   258.450   8.6440 0.000000 8.643982 
1 1 1  -14  -31   10 o  113.884   7.7685  151.593   20.160   0.0000   0.0000  151.593   20.160  ?   ?   113.884   7.7685 0.000000 7.768539 
1 1 1  -14  -31   11 o   56.004   13.717   39.202   17.468   0.0000   0.0000   39.202   17.468  ?   ?    56.004   13.717 0.000000 13.71669 
1 1 1  -14  -31   12 o  166.530   9.6986  327.708   36.865   0.0000   0.0000  327.708   36.865  ?   ?   166.530   9.6986 0.000000 9.698562 
1 1 1  -14  -31   13 o   47.393   12.079   27.926   13.160   0.0000   0.0000   27.926   13.160  ?   ?    47.393   12.079 0.000000 12.07912 
1 1 1  -14  -31   14 o   63.911   12.983   51.057   18.372   0.0000   0.0000   51.057   18.372  ?   ?    63.911   12.983 0.000000 12.98283 
1 1 1  -14  -31   15 o  123.044   9.4786  180.568   26.530   0.0000   0.0000  180.568   26.530  ?   ?   123.044   9.4786 0.000000 9.478595 
1 1 1  -14  -31   16 o   60.964   13.091   47.271   17.749   0.0000   0.0000   47.271   17.749  ?   ?    60.964   13.091 0.000000 13.09107 
1 1 1  -14  -31   17 o   36.935   11.050   16.907   10.081   5.7917   15.798   24.540   13.092   32.034   13.236   43.899   12.442 -11.86491 18.16605 
1 1 1  -14  -31   18 o   89.134   12.772  101.235   25.353  101.235   25.353   0.0000   0.0000   89.134   12.772  ?   ?  0.000000 12.77184 
1 1 1  -14  -31   19 o   23.019   9.8204   0.9537   9.1404  -5.9455   16.735   3.8870   10.912   27.233   12.359   26.614   10.999 0.6184216 16.54406 
1 1 1  -14  -31   20 o   24.416   10.441   1.3632   10.376   4.5189   16.293  -0.7894   13.457   30.908   13.146   26.218   11.541 4.690214 17.49346 
1 1 1  -14  -31   21 o   46.098   12.462   28.864   13.482   0.0000   0.0000   28.864   13.482  ?   ?    46.098   12.462 0.000000 12.46247 
1 1 1  -14  -31   22 o   27.044   11.673   2.4438   13.198   0.0000   0.0000   2.4438   13.198  ?   ?    27.044   11.673 0.000000 11.67257 
1 1 1  -14  -31   23 o   79.950   7.7786   79.320   14.077  100.356   22.731   66.233   17.928   86.003   11.843   69.923   11.590 16.07981 16.57088 
1 1 1  -14  -31   24 o   87.630   8.0172   96.545   15.927  101.187   24.228   93.012   21.136   84.199   12.968   82.378   11.506 1.821175 17.33610 
1 1 1  -14  -31   25 o   34.586   10.969   16.825   9.7599   34.369   13.949   0.0001   13.660   48.066   12.532   25.298   11.351 22.76797 16.90879 
1 1 1  -14  -31   26 o   45.045   12.583   31.264   13.492   0.0000   0.0000   31.264   13.492  ?   ?    45.045   12.583 0.000000 12.58327 
1 1 1  -14  -31   28 o   29.684   14.245  -1.9440   28.026   0.0000   0.0000  -1.9440   28.026  ?   ?    29.684   14.245 0.000000 14.24536 
1 1 1  -14  -31   29 o   53.013   20.846   93.531   37.111   0.0000   0.0000   93.531   37.111  ?   ?    53.013   20.846 0.000000 20.84600 
1 1 1  -14  -30    1 o  133.792   6.9138  207.155   21.133   0.0000   0.0000  207.155   21.133  ?   ?   133.792   6.9138 0.000000 6.913768 
1 1 1  -14  -30    2 o  249.214   8.3937  720.369   47.886   0.0000   0.0000  720.369   47.886  ?   ?   249.214   8.3937 0.000000 8.393688 
1 1 1  -14  -30    3 o  120.691   6.9208  168.774   19.068   0.0000   0.0000  168.774   19.068  ?   ?   120.691   6.9208 0.000000 6.920846 
1 1 1  -14  -30    4 f  131.700   6.9590  200.953   20.936   0.0000   0.0000  200.953   20.936  ?   ?   131.700   6.9590 0.000000 6.958985 
1 1 1  -14  -30    5 o   33.850   13.633   6.6957   16.248   0.0000   0.0000   6.6957   16.248  ?   ?    33.850   13.633 0.000000 13.63314 
1 1 1  -14  -30    6 o   44.098   10.879   23.652   10.929   0.0000   0.0000   23.652   10.929  ?   ?    44.098   10.879 0.000000 10.87905 
1 1 1  -14  -30    7 o   26.770   11.938  -5.3545   14.865   0.0000   0.0000  -5.3545   14.865  ?   ?    26.770   11.938 0.000000 11.93825 
1 1 1  -14  -30    8 o  110.580   12.246  145.949   30.524   0.0000   0.0000  145.949   30.524  ?   ?   110.580   12.246 0.000000 12.24591 
1 1 1  -14  -30    9 o  100.380   7.1055  117.281   16.245   0.0000   0.0000  117.281   16.245  ?   ?   100.380   7.1055 0.000000 7.105494 
1 1 1  -14  -30   10 o   51.857   10.918   32.753   12.568   0.0000   0.0000   32.753   12.568  ?   ?    51.857   10.918 0.000000 10.91762 
1 1 1  -14  -30   11 o   83.227   7.8155   81.217   14.737   0.0000   0.0000   81.217   14.737  ?   ?    83.227   7.8155 0.000000 7.815518 
1 1 1  -14  -30   12 o  103.434   10.183  126.974   23.834   0.0000   0.0000  126.974   23.834  ?   ?   103.434   10.183 0.000000 10.18327 
1 1 1  -14  -30   13 o  166.475   9.6998  326.948   36.857   0.0000   0.0000  326.948   36.857  ?   ?   166.475   9.6998 0.000000 9.699781 
1 1 1  -14  -30   14 o   97.254   8.2045  111.326   18.121   0.0000   0.0000  111.326   18.121  ?   ?    97.254   8.2045 0.000000 8.204502 
1 1 1  -14  -30   15 o   34.566   11.774   13.444   11.169   0.0000   0.0000   13.444   11.169  ?   ?    34.566   11.774 0.000000 11.77359 
1 1 1  -14  -30   16 o   41.195   14.096   19.799   16.014   0.0000   0.0000   19.799   16.014  ?   ?    41.195   14.096 0.000000 14.09632 
1 1 1  -14  -30   17 o  109.870   9.5657  144.592   23.853   0.0000   0.0000  144.592   23.853  ?   ?   109.870   9.5657 0.000000 9.565654 
1 1 1  -14  -30   18 o   48.618   14.169   30.543   16.754   0.0000   0.0000   30.543   16.754  ?   ?    48.618   14.169 0.000000 14.16879 
1 1 1  -14  -30   20 o   59.425   11.788   45.435   15.491   0.0000   0.0000   45.435   15.491  ?   ?    59.425   11.788 0.000000 11.78751 
1 1 1  -14  -30   21 o   37.067   13.477   16.560   14.810   0.0000   0.0000   16.560   14.810  ?   ?    37.067   13.477 0.000000 13.47652 
1 1 1  -14  -30   22 o   34.060   13.084   12.821   14.356   0.0000   0.0000   12.821   14.356  ?   ?    34.060   13.084 0.000000 13.08377 
1 1 1  -14  -30   23 o   46.169   12.239   29.318   13.161   0.0000   0.0000   29.318   13.161  ?   ?    46.169   12.239 0.000000 12.23883 
1 1 1  -14  -30   24 o   39.412   13.393   21.941   14.451   0.0000   0.0000   21.941   14.451  ?   ?    39.412   13.393 0.000000 13.39283 
1 1 1  -14  -30   25 o   25.486   11.147   1.6842   12.372   0.0000   0.0000   1.6842   12.372  ?   ?    25.486   11.147 0.000000 11.14722 
1 1 1  -14  -30   26 o   69.460   9.4278   63.848   14.625   0.0000   0.0000   63.848   14.625  ?   ?    69.460   9.4278 0.000000 9.427815 
1 1 1  -14  -30   27 o   19.677   9.2291  -6.6158   10.516   0.0000   0.0000  -6.6158   10.516  ?   ?    19.677   9.2291 0.000000 9.229116 
1 1 1  -14  -30   28 o   41.724   18.025   40.723   31.524   0.0000   0.0000   40.723   31.524  ?   ?    41.724   18.025 0.000000 18.02468 
1 1 1  -14  -30   30 o   40.980   18.064   49.764   33.068   0.0000   0.0000   49.764   33.068  ?   ?    40.980   18.064 0.000000 18.06400 
1 1 1  -14  -29    1 o  189.671   9.7179  418.298   42.114   0.0000   0.0000  418.298   42.114  ?   ?   189.671   9.7179 0.000000 9.717938 
1 1 1  -14  -29    2 o  174.166   9.3766  352.675   37.300   0.0000   0.0000  352.675   37.300  ?   ?   174.166   9.3766 0.000000 9.376610 
1 1 1  -14  -29    3 o  178.987   7.2999  370.480   29.890   0.0000   0.0000  370.480   29.890  ?   ?   178.987   7.2999 0.000000 7.299872 
1 1 1  -14  -29    4 o  140.676   11.441  232.514   36.579   0.0000   0.0000  232.514   36.579  ?   ?   140.676   11.441 0.000000 11.44135 
1 1 1  -14  -29    5 o  171.545   9.3558  342.763   36.653   0.0000   0.0000  342.763   36.653  ?   ?   171.545   9.3558 0.000000 9.355838 
1 1 1  -14  -29    6 o  311.157   9.3511  1126.25   66.627   0.0000   0.0000  1126.25   66.627  ?   ?   311.157   9.3511 0.000000 9.351119 
1 1 1  -14  -29    7 o   27.018   9.7125   7.1983   7.6650   0.0000   0.0000   7.1983   7.6650  ?   ?    27.018   9.7125 0.000000 9.712509 
1 1 1  -14  -29    8 o  137.069   11.713  222.084   36.452   0.0000   0.0000  222.084   36.452  ?   ?   137.069   11.713 0.000000 11.71283 
1 1 1  -14  -29    9 o  128.807   11.841  196.691   34.573   0.0000   0.0000  196.691   34.573  ?   ?   128.807   11.841 0.000000 11.84081 
1 1 1  -14  -29   10 o  174.288   7.3099  352.468   29.141   0.0000   0.0000  352.468   29.141  ?   ?   174.288   7.3099 0.000000 7.309851 
1 1 1  -14  -29   11 o   85.696   7.4007   85.749   14.397   0.0000   0.0000   85.749   14.397  ?   ?    85.696   7.4007 0.000000 7.400692 
1 1 1  -14  -29   12 o   60.679   9.0237   43.850   12.171   0.0000   0.0000   43.850   12.171  ?   ?    60.679   9.0237 0.000000 9.023726 
1 1 1  -14  -29   13 o   97.414   10.085  112.520   22.197   0.0000   0.0000  112.520   22.197  ?   ?    97.414   10.085 0.000000 10.08545 
1 1 1  -14  -29   14 f  122.582   9.8947  177.698   27.569   0.0000   0.0000  177.698   27.569  ?   ?   122.582   9.8947 0.000000 9.894716 
1 1 1  -14  -29   15 o  148.617   7.5375  257.911   25.596   0.0000   0.0000  257.911   25.596  ?   ?   148.617   7.5375 0.000000 7.537529 
1 1 1  -14  -29   16 o  126.416   8.0783  187.585   23.289   0.0000   0.0000  187.585   23.289  ?   ?   126.416   8.0783 0.000000 8.078273 
1 1 1  -14  -29   17 o   41.625   13.176   21.022   14.090   0.0000   0.0000   21.022   14.090  ?   ?    41.625   13.176 0.000000 13.17624 
1 1 1  -14  -29   18 o  148.391   7.8216  259.245   26.514   0.0000   0.0000  259.245   26.514  ?   ?   148.391   7.8216 0.000000 7.821602 
1 1 1  -14  -29   19 o  110.373   8.1860  144.719   20.565   0.0000   0.0000  144.719   20.565  ?   ?   110.373   8.1860 0.000000 8.186018 
1 1 1  -14  -29   20 o  174.938   13.413  387.251   53.381   0.0000   0.0000  387.251   53.381  ?   ?   174.938   13.413 0.000000 13.41316 
1 1 1  -14  -29   21 o   27.700   11.478   4.1069   11.928   0.0000   0.0000   4.1069   11.928  ?   ?    27.700   11.478 0.000000 11.47829 
1 1 1  -14  -29   22 f   38.552   16.779   7.5971   27.734   0.0000   0.0000   7.5971   27.734  ?   ?    38.552   16.779 0.000000 16.77891 
1 1 1  -14  -29   23 o   22.342   10.157  -4.6128   11.364   0.0000   0.0000  -4.6128   11.364  ?   ?    22.342   10.157 0.000000 10.15674 
1 1 1  -14  -29   24 o   40.934   13.566   23.221   14.834   0.0000   0.0000   23.221   14.834  ?   ?    40.934   13.566 0.000000 13.56555 
1 1 1  -14  -29   25 o   48.113   12.322   32.477   13.649   0.0000   0.0000   32.477   13.649  ?   ?    48.113   12.322 0.000000 12.32183 
1 1 1  -14  -29   26 o   24.477   10.320   3.4941   9.8942   0.0000   0.0000   3.4941   9.8942  ?   ?    24.477   10.320 0.000000 10.31971 
1 1 1  -14  -29   27 o   26.346   12.858 -24.9866   25.415   0.0000   0.0000 -24.9866   25.415  ?   ?    26.346   12.858 0.000000 12.85845 
1 1 1  -14  -29   28 o   46.098   13.456   33.984   15.100   0.0000   0.0000   33.984   15.100  ?   ?    46.098   13.456 0.000000 13.45564 
1 1 1  -14  -29   29 o   15.141   7.5094 -19.4390   9.8936   0.0000   0.0000 -19.4390   9.8936  ?   ?    15.141   7.5094 0.000000 7.509390 
1 1 1  -14  -29   30 f   42.496   18.197   46.580   31.594   0.0000   0.0000   46.580   31.594  ?   ?    42.496   18.197 0.000000 18.19678 
1 1 1  -14  -29   31 o   27.640   13.492  -9.2502   28.007   0.0000   0.0000  -9.2502   28.007  ?   ?    27.640   13.492 0.000000 13.49189 
1 1 1  -14  -28    1 o  131.710   7.1201  200.471   21.418   0.0000   0.0000  200.471   21.418  ?   ?   131.710   7.1201 0.000000 7.120121 
1 1 1  -14  -28    2 o  172.900   9.4479  347.023   37.306   0.0000   0.0000  347.023   37.306  ?   ?   172.900   9.4479 0.000000 9.447903 
1 1 1  -14  -28    4 o  186.715   9.6848  405.263   41.312   0.0000   0.0000  405.263   41.312  ?   ?   186.715   9.6848 0.000000 9.684751 
1 1 1  -14  -28    5 o  343.273   9.7002  1368.31   76.258   0.0000   0.0000  1368.31   76.258  ?   ?   343.273   9.7002 0.000000 9.700236 
1 1 1  -14  -28    6 o   93.335   6.8910  101.043   14.640   0.0000   0.0000  101.043   14.640  ?   ?    93.335   6.8910 0.000000 6.891032 
1 1 1  -14  -28    7 o   60.136   7.9996   42.555   10.755   0.0000   0.0000   42.555   10.755  ?   ?    60.136   7.9996 0.000000 7.999555 
1 1 1  -14  -28    8 o  230.663   7.9657  616.649   42.058   0.0000   0.0000  616.649   42.058  ?   ?   230.663   7.9657 0.000000 7.965742 
1 1 1  -14  -28    9 o  242.074   12.622  691.286   69.801   0.0000   0.0000  691.286   69.801  ?   ?   242.074   12.622 0.000000 12.62165 
1 1 1  -14  -28   10 o  113.551   12.004  153.108   30.775   0.0000   0.0000  153.108   30.775  ?   ?   113.551   12.004 0.000000 12.00402 
1 1 1  -14  -28   11 f  134.060   6.9863  208.447   21.397   0.0000   0.0000  208.447   21.397  ?   ?   134.060   6.9863 0.000000 6.986309 
1 1 1  -14  -28   12 o  162.163   7.1876  305.104   26.654   0.0000   0.0000  305.104   26.654  ?   ?   162.163   7.1876 0.000000 7.187647 
1 1 1  -14  -28   13 o   63.703   9.4654   48.362   13.403   0.0000   0.0000   48.362   13.403  ?   ?    63.703   9.4654 0.000000 9.465440 
1 1 1  -14  -28   14 o  114.976   9.1635  155.355   23.953   0.0000   0.0000  155.355   23.953  ?   ?   114.976   9.1635 0.000000 9.163536 
1 1 1  -14  -28   15 o  214.943   10.566  545.567   51.904   0.0000   0.0000  545.567   51.904  ?   ?   214.943   10.566 0.000000 10.56610 
1 1 1  -14  -28   16 o   88.492   8.3127   92.222   16.666   0.0000   0.0000   92.222   16.666  ?   ?    88.492   8.3127 0.000000 8.312746 
1 1 1  -14  -28   17 o  113.836   8.3155  152.347   21.551   0.0000   0.0000  152.347   21.551  ?   ?   113.836   8.3155 0.000000 8.315526 
1 1 1  -14  -28   18 o   85.035   9.3945   86.307   18.008   0.0000   0.0000   86.307   18.008  ?   ?    85.035   9.3945 0.000000 9.394483 
1 1 1  -14  -28   19 o  105.450   8.1232  131.445   19.486   0.0000   0.0000  131.445   19.486  ?   ?   105.450   8.1232 0.000000 8.123246 
1 1 1  -14  -28   20 f   88.129   8.5916   92.808   17.138   0.0000   0.0000   92.808   17.138  ?   ?    88.129   8.5916 0.000000 8.591580 
1 1 1  -14  -28   21 o   33.522   15.355 -10.7624   26.619   0.0000   0.0000 -10.7624   26.619  ?   ?    33.522   15.355 0.000000 15.35549 
1 1 1  -14  -28   22 o   70.840   10.275   62.477   16.199   0.0000   0.0000   62.477   16.199  ?   ?    70.840   10.275 0.000000 10.27461 
1 1 1  -14  -28   23 o   33.344   12.286   12.529   12.372   0.0000   0.0000   12.529   12.372  ?   ?    33.344   12.286 0.000000 12.28621 
1 1 1  -14  -28   24 o   28.178   11.510   5.8528   11.770   0.0000   0.0000   5.8528   11.770  ?   ?    28.178   11.510 0.000000 11.50966 
1 1 1  -14  -28   25 o   46.247   13.437   30.184   15.089   0.0000   0.0000   30.184   15.089  ?   ?    46.247   13.437 0.000000 13.43710 
1 1 1  -14  -28   26 o   32.091   12.144   12.309   12.250   0.0000   0.0000   12.309   12.250  ?   ?    32.091   12.144 0.000000 12.14381 
1 1 1  -14  -28   27 o   16.683   8.0182 -10.9832   8.9560   0.0000   0.0000 -10.9832   8.9560  ?   ?    16.683   8.0182 0.000000 8.018207 
1 1 1  -14  -28   28 o   23.104   10.155   0.8745   10.381   0.0000   0.0000   0.8745   10.381  ?   ?    23.104   10.155 0.000000 10.15505 
1 1 1  -14  -28   29 o   21.321   9.4857  -0.2008   9.3282   0.0000   0.0000  -0.2008   9.3282  ?   ?    21.321   9.4857 0.000000 9.485746 
1 1 1  -14  -28   30 o   17.525   8.1488  -4.5028   7.9120   0.0000   0.0000  -4.5028   7.9120  ?   ?    17.525   8.1488 0.000000 8.148800 
1 1 1  -14  -28   31 o   47.812   19.513   65.271   33.793   0.0000   0.0000   65.271   33.793  ?   ?    47.812   19.513 0.000000 19.51264 
1 1 1  -14  -28   32 o   27.419   13.380  -8.3400   27.481   0.0000   0.0000  -8.3400   27.481  ?   ?    27.419   13.380 0.000000 13.37957 
1 1 1  -14  -27    1 o  111.454   7.0397  143.585   17.895   0.0000   0.0000  143.585   17.895  ?   ?   111.454   7.0397 0.000000 7.039657 
1 1 1  -14  -27    2 o   99.980   11.755  117.598   26.428   0.0000   0.0000  117.598   26.428  ?   ?    99.980   11.755 0.000000 11.75484 
1 1 1  -14  -27    3 o  162.571   9.1925  306.414   34.119   0.0000   0.0000  306.414   34.119  ?   ?   162.571   9.1925 0.000000 9.192461 
1 1 1  -14  -27    4 o  291.757   11.957  991.717   79.803   0.0000   0.0000  991.717   79.803  ?   ?   291.757   11.957 0.000000 11.95688 
1 1 1  -14  -27    5 o   55.060   14.828   36.801   19.130   0.0000   0.0000   36.801   19.130  ?   ?    55.060   14.828 0.000000 14.82755 
1 1 1  -14  -27    6 o   26.018   9.9756   5.3206   8.3345   0.0000   0.0000   5.3206   8.3345  ?   ?    26.018   9.9756 0.000000 9.975563 
1 1 1  -14  -27    7 o  209.561   7.7377  507.897   37.109   0.0000   0.0000  507.897   37.109  ?   ?   209.561   7.7377 0.000000 7.737692 
1 1 1  -14  -27    8 o  159.980   11.473  300.069   41.798   0.0000   0.0000  300.069   41.798  ?   ?   159.980   11.473 0.000000 11.47308 
1 1 1  -14  -27    9 o  190.657   7.3105  420.536   31.893   0.0000   0.0000  420.536   31.893  ?   ?   190.657   7.3105 0.000000 7.310484 
1 1 1  -14  -27   10 o   84.640   13.153   86.164   24.693   0.0000   0.0000   86.164   24.693  ?   ?    84.640   13.153 0.000000 13.15294 
1 1 1  -14  -27   11 o  125.953   11.833  187.639   33.765   0.0000   0.0000  187.639   33.765  ?   ?   125.953   11.833 0.000000 11.83256 
1 1 1  -14  -27   12 o  238.530   7.9836  660.363   43.594   0.0000   0.0000  660.363   43.594  ?   ?   238.530   7.9836 0.000000 7.983593 
1 1 1  -14  -27   13 o   53.210   8.8221   33.771   10.385   0.0000   0.0000   33.771   10.385  ?   ?    53.210   8.8221 0.000000 8.822104 
1 1 1  -14  -27   14 o  261.249   8.6258  794.956   51.589   0.0000   0.0000  794.956   51.589  ?   ?   261.249   8.6258 0.000000 8.625839 
1 1 1  -14  -27   15 o   80.538   10.595   77.387   19.087   0.0000   0.0000   77.387   19.087  ?   ?    80.538   10.595 0.000000 10.59487 
1 1 1  -14  -27   16 o  133.021   9.6055  208.343   29.094   0.0000   0.0000  208.343   29.094  ?   ?   133.021   9.6055 0.000000 9.605497 
1 1 1  -14  -27   17 o  216.414   8.1175  547.019   40.201   0.0000   0.0000  547.019   40.201  ?   ?   216.414   8.1175 0.000000 8.117451 
1 1 1  -14  -27   18 o  149.851   7.8558  262.673   26.893   0.0000   0.0000  262.673   26.893  ?   ?   149.851   7.8558 0.000000 7.855818 
1 1 1  -14  -27   19 o   31.691   12.517   7.5151   13.433   0.0000   0.0000   7.5151   13.433  ?   ?    31.691   12.517 0.000000 12.51705 
1 1 1  -14  -27   20 o  103.870   8.5878  127.959   20.266   0.0000   0.0000  127.959   20.266  ?   ?   103.870   8.5878 0.000000 8.587781 
1 1 1  -14  -27   21 o  155.542   7.8661  285.791   27.957   0.0000   0.0000  285.791   27.957  ?   ?   155.542   7.8661 0.000000 7.866074 
1 1 1  -14  -27   22 o   93.731   17.860  120.362   36.976   0.0000   0.0000  120.362   36.976  ?   ?    93.731   17.860 0.000000 17.86025 
1 1 1  -14  -27   23 o  154.431   7.9869  285.542   28.180   0.0000   0.0000  285.542   28.180  ?   ?   154.431   7.9869 0.000000 7.986945 
1 1 1  -14  -27   24 o   70.319   10.066   62.029   15.764   0.0000   0.0000   62.029   15.764  ?   ?    70.319   10.066 0.000000 10.06589 
1 1 1  -14  -27   25 o   55.340   11.667   40.533   14.335   0.0000   0.0000   40.533   14.335  ?   ?    55.340   11.667 0.000000 11.66749 
1 1 1  -14  -27   27 o   18.964   8.9991 -10.2063   10.546   0.0000   0.0000 -10.2063   10.546  ?   ?    18.964   8.9991 0.000000 8.999094 
1 1 1  -14  -27   28 o   59.222   11.150   48.175   14.582   0.0000   0.0000   48.175   14.582  ?   ?    59.222   11.150 0.000000 11.14959 
1 1 1  -14  -27   29 o   23.596   10.375   1.1295   10.845   0.0000   0.0000   1.1295   10.845  ?   ?    23.596   10.375 0.000000 10.37499 
1 1 1  -14  -27   30 o   22.582   10.130  -0.4323   10.872   0.0000   0.0000  -0.4323   10.872  ?   ?    22.582   10.130 0.000000 10.12994 
1 1 1  -14  -27   31 o   38.946   17.326   30.437   31.112   0.0000   0.0000   30.437   31.112  ?   ?    38.946   17.326 0.000000 17.32589 
1 1 1  -14  -27   32 o   35.863   16.366   24.474   29.863   0.0000   0.0000   24.474   29.863  ?   ?    35.863   16.366 0.000000 16.36571 
1 1 1  -14  -27   33 f   31.906   15.084   14.838   29.097   0.0000   0.0000   14.838   29.097  ?   ?    31.906   15.084 0.000000 15.08383 
1 1 1  -14  -26    1 o   82.329   12.477   80.342   22.811   0.0000   0.0000   80.342   22.811  ?   ?    82.329   12.477 0.000000 12.47664 
1 1 1  -14  -26    2 o  171.609   9.4457  341.022   37.016   0.0000   0.0000  341.022   37.016  ?   ?   171.609   9.4457 0.000000 9.445713 
1 1 1  -14  -26    3 o  131.385   6.9432  199.225   20.838   0.0000   0.0000  199.225   20.838  ?   ?   131.385   6.9432 0.000000 6.943228 
1 1 1  -14  -26    4 o  196.728   9.8622  448.581   44.336   0.0000   0.0000  448.581   44.336  ?   ?   196.728   9.8622 0.000000 9.862243 
1 1 1  -14  -26    5 o  169.609   9.4262  333.523   36.507   0.0000   0.0000  333.523   36.507  ?   ?   169.609   9.4262 0.000000 9.426164 
1 1 1  -14  -26    6 o  196.149   7.5053  444.147   33.686   0.0000   0.0000  444.147   33.686  ?   ?   196.149   7.5053 0.000000 7.505302 
1 1 1  -14  -26    7 o   59.473   8.5283   41.673   11.295   0.0000   0.0000   41.673   11.295  ?   ?    59.473   8.5283 0.000000 8.528298 
1 1 1  -14  -26    8 o   90.125   7.3698   94.312   15.094   0.0000   0.0000   94.312   15.094  ?   ?    90.125   7.3698 0.000000 7.369796 
1 1 1  -14  -26    9 o   96.215   7.2143  107.403   15.797   0.0000   0.0000  107.403   15.797  ?   ?    96.215   7.2143 0.000000 7.214289 
1 1 1  -14  -26   10 o   80.121   6.8904   74.597   12.533   0.0000   0.0000   74.597   12.533  ?   ?    80.121   6.8904 0.000000 6.890388 
1 1 1  -14  -26   11 o   90.330   12.729   97.523   25.628   0.0000   0.0000   97.523   25.628  ?   ?    90.330   12.729 0.000000 12.72874 
1 1 1  -14  -26   12 o   70.215   14.269   60.305   22.184   0.0000   0.0000   60.305   22.184  ?   ?    70.215   14.269 0.000000 14.26906 
1 1 1  -14  -26   13 o  136.136   6.9608  214.755   21.652   0.0000   0.0000  214.755   21.652  ?   ?   136.136   6.9608 0.000000 6.960810 
1 1 1  -14  -26   14 o   51.100   8.9570   31.223   10.110   0.0000   0.0000   31.223   10.110  ?   ?    51.100   8.9570 0.000000 8.956992 
1 1 1  -14  -26   15 o   64.433   9.3336   49.347   13.386   0.0000   0.0000   49.347   13.386  ?   ?    64.433   9.3336 0.000000 9.333552 
1 1 1  -14  -26   16 o   64.920   11.902   51.196   17.061   0.0000   0.0000   51.196   17.061  ?   ?    64.920   11.902 0.000000 11.90214 
1 1 1  -14  -26   17 o   87.024   10.349   90.138   20.243   0.0000   0.0000   90.138   20.243  ?   ?    87.024   10.349 0.000000 10.34923 
1 1 1  -14  -26   18 o   80.937   8.7669   77.428   16.007   0.0000   0.0000   77.428   16.007  ?   ?    80.937   8.7669 0.000000 8.766859 
1 1 1  -14  -26   19 o  116.792   7.7921  159.721   20.743   0.0000   0.0000  159.721   20.743  ?   ?   116.792   7.7921 0.000000 7.792092 
1 1 1  -14  -26   20 o   56.869   11.985   40.133   15.131   0.0000   0.0000   40.133   15.131  ?   ?    56.869   11.985 0.000000 11.98520 
1 1 1  -14  -26   21 o  120.752   7.8866  171.802   21.712   0.0000   0.0000  171.802   21.712  ?   ?   120.752   7.8866 0.000000 7.886625 
1 1 1  -14  -26   22 o   75.965   9.1762   69.567   15.657   0.0000   0.0000   69.567   15.657  ?   ?    75.965   9.1762 0.000000 9.176176 
1 1 1  -14  -26   23 o   49.717   19.699   28.303   33.368   0.0000   0.0000   28.303   33.368  ?   ?    49.717   19.699 0.000000 19.69891 
1 1 1  -14  -26   24 o  114.631   8.1670  158.043   21.321   0.0000   0.0000  158.043   21.321  ?   ?   114.631   8.1670 0.000000 8.167048 
1 1 1  -14  -26   26 o   41.778   12.565   23.591   13.009   0.0000   0.0000   23.591   13.009  ?   ?    41.778   12.565 0.000000 12.56543 
1 1 1  -14  -26   27 o   49.689   13.214   34.834   15.312   0.0000   0.0000   34.834   15.312  ?   ?    49.689   13.214 0.000000 13.21448 
1 1 1  -14  -26   28 o   39.929   12.491   22.480   12.698   0.0000   0.0000   22.480   12.698  ?   ?    39.929   12.491 0.000000 12.49074 
1 1 1  -14  -26   29 o   63.311   10.588   54.209   14.824   0.0000   0.0000   54.209   14.824  ?   ?    63.311   10.588 0.000000 10.58757 
1 1 1  -14  -26   30 o   24.410   10.212   4.3993   9.5726   0.0000   0.0000   4.3993   9.5726  ?   ?    24.410   10.212 0.000000 10.21194 
1 1 1  -14  -26   31 o   80.912   8.3335   85.308   15.237   0.0000   0.0000   85.308   15.237  ?   ?    80.912   8.3335 0.000000 8.333467 
1 1 1  -14  -26   32 o   21.026   9.3214   0.3294   8.9278   0.0000   0.0000   0.3294   8.9278  ?   ?    21.026   9.3214 0.000000 9.321433 
1 1 1  -14  -26   33 o   31.006   14.635   7.2657   27.184   0.0000   0.0000   7.2657   27.184  ?   ?    31.006   14.635 0.000000 14.63451 
1 1 1  -14  -25    2 o  227.408   7.8715  596.018   40.974   0.0000   0.0000  596.018   40.974  ?   ?   227.408   7.8715 0.000000 7.871521 
1 1 1  -14  -25    3 o  149.249   6.9660  256.785   23.768   0.0000   0.0000  256.785   23.768  ?   ?   149.249   6.9660 0.000000 6.966033 
1 1 1  -14  -25    4 o  165.484   7.0812  315.694   26.801   0.0000   0.0000  315.694   26.801  ?   ?   165.484   7.0812 0.000000 7.081153 
1 1 1  -14  -25    5 o   38.487   11.843   17.170   11.468   0.0000   0.0000   17.170   11.468  ?   ?    38.487   11.843 0.000000 11.84320 
1 1 1  -14  -25    6 o  101.120   9.0453  118.970   20.747   0.0000   0.0000  118.970   20.747  ?   ?   101.120   9.0453 0.000000 9.045290 
1 1 1  -14  -25    7 o   67.220   7.6861   52.748   11.632   0.0000   0.0000   52.748   11.632  ?   ?    67.220   7.6861 0.000000 7.686134 
1 1 1  -14  -25    8 o   84.707   7.3728   83.310   14.175   0.0000   0.0000   83.310   14.175  ?   ?    84.707   7.3728 0.000000 7.372826 
1 1 1  -14  -25    9 o   77.727   7.3947   70.283   13.018   0.0000   0.0000   70.283   13.018  ?   ?    77.727   7.3947 0.000000 7.394728 
1 1 1  -14  -25   10 o  242.681   8.1465  681.228   45.257   0.0000   0.0000  681.228   45.257  ?   ?   242.681   8.1465 0.000000 8.146451 
1 1 1  -14  -25   11 o   61.396   14.593   46.127   20.235   0.0000   0.0000   46.127   20.235  ?   ?    61.396   14.593 0.000000 14.59301 
1 1 1  -14  -25   12 o  163.205   11.546  312.619   42.919   0.0000   0.0000  312.619   42.919  ?   ?   163.205   11.546 0.000000 11.54591 
1 1 1  -14  -25   13 o  116.068   11.906  159.348   31.231   0.0000   0.0000  159.348   31.231  ?   ?   116.068   11.906 0.000000 11.90609 
1 1 1  -14  -25   14 f  134.175   6.9689  208.575   21.362   0.0000   0.0000  208.575   21.362  ?   ?   134.175   6.9689 0.000000 6.968921 
1 1 1  -14  -25   15 o  117.912   6.9450  161.283   18.690   0.0000   0.0000  161.283   18.690  ?   ?   117.912   6.9450 0.000000 6.944964 
1 1 1  -14  -25   16 o  231.799   8.2855  624.730   43.957   0.0000   0.0000  624.730   43.957  ?   ?   231.799   8.2855 0.000000 8.285480 
1 1 1  -14  -25   17 o  106.632   9.7372  133.946   23.540   0.0000   0.0000  133.946   23.540  ?   ?   106.632   9.7372 0.000000 9.737174 
1 1 1  -14  -25   18 o   15.649   7.7520 -24.1064   10.428   0.0000   0.0000 -24.1064   10.428  ?   ?    15.649   7.7520 0.000000 7.751975 
1 1 1  -14  -25   19 o   76.001   8.4501   68.198   14.474   0.0000   0.0000   68.198   14.474  ?   ?    76.001   8.4501 0.000000 8.450109 
1 1 1  -14  -25   20 o   96.040   8.1327  108.424   17.737   0.0000   0.0000  108.424   17.737  ?   ?    96.040   8.1327 0.000000 8.132720 
1 1 1  -14  -25   21 o  138.092   7.9581  223.874   25.086   0.0000   0.0000  223.874   25.086  ?   ?   138.092   7.9581 0.000000 7.958101 
1 1 1  -14  -25   22 o   64.422   10.996   50.994   15.657   0.0000   0.0000   50.994   15.657  ?   ?    64.422   10.996 0.000000 10.99644 
1 1 1  -14  -25   23 o   79.488   8.7450   75.820   15.672   0.0000   0.0000   75.820   15.672  ?   ?    79.488   8.7450 0.000000 8.745028 
1 1 1  -14  -25   24 o   59.064   19.659   49.800   31.144   0.0000   0.0000   49.800   31.144  ?   ?    59.064   19.659 0.000000 19.65875 
1 1 1  -14  -25   25 o  164.633   7.8894  324.597   29.689   0.0000   0.0000  324.597   29.689  ?   ?   164.633   7.8894 0.000000 7.889408 
1 1 1  -14  -25   26 o   39.082   12.643   19.881   12.918   0.0000   0.0000   19.881   12.918  ?   ?    39.082   12.643 0.000000 12.64251 
1 1 1  -14  -25   27 o   57.886   11.200   43.984   14.325   0.0000   0.0000   43.984   14.325  ?   ?    57.886   11.200 0.000000 11.20013 
1 1 1  -14  -25   28 o   40.171   12.326   22.207   12.433   0.0000   0.0000   22.207   12.433  ?   ?    40.171   12.326 0.000000 12.32574 
1 1 1  -14  -25   29 o   81.708   9.2653   85.765   17.049   0.0000   0.0000   85.765   17.049  ?   ?    81.708   9.2653 0.000000 9.265286 
1 1 1  -14  -25   30 o   19.973   8.8038  -0.4029   7.8538   0.0000   0.0000  -0.4029   7.8538  ?   ?    19.973   8.8038 0.000000 8.803777 
1 1 1  -14  -25   31 o   18.525   8.5791  -4.6766   8.6353   0.0000   0.0000  -4.6766   8.6353  ?   ?    18.525   8.5791 0.000000 8.579056 
1 1 1  -14  -25   32 o   76.771   8.5398   77.288   14.775   0.0000   0.0000   77.288   14.775  ?   ?    76.771   8.5398 0.000000 8.539802 
1 1 1  -14  -25   33 o   38.514   11.241   22.432   10.538   0.0000   0.0000   22.432   10.538  ?   ?    38.514   11.241 0.000000 11.24065 
1 1 1  -14  -25   34 o   32.943   15.427   15.884   29.181   0.0000   0.0000   15.884   29.181  ?   ?    32.943   15.427 0.000000 15.42679 
1 1 1  -14  -24    1 o  397.003   15.769  1834.22  143.225   0.0000   0.0000  1834.22  143.225  ?   ?   397.003   15.769 0.000000 15.76851 
1 1 1  -14  -24    2 o  450.721   11.720  2348.86  120.993   0.0000   0.0000  2348.86  120.993  ?   ?   450.721   11.720 0.000000 11.71986 
1 1 1  -14  -24    3 o  260.178   8.2815  780.002   49.332   0.0000   0.0000  780.002   49.332  ?   ?   260.178   8.2815 0.000000 8.281473 
1 1 1  -14  -24    4 o  161.055   7.2267  298.942   26.614   0.0000   0.0000  298.942   26.614  ?   ?   161.055   7.2267 0.000000 7.226656 
1 1 1  -14  -24    5 o  281.186   8.7723  912.128   56.478   0.0000   0.0000  912.128   56.478  ?   ?   281.186   8.7723 0.000000 8.772338 
1 1 1  -14  -24    6 o  117.247   9.0175  159.474   24.051   0.0000   0.0000  159.474   24.051  ?   ?   117.247   9.0175 0.000000 9.017529 
1 1 1  -14  -24    7 o  266.106   11.287  821.633   68.696   0.0000   0.0000  821.633   68.696  ?   ?   266.106   11.287 0.000000 11.28657 
1 1 1  -14  -24    8 o  220.455   7.8526  560.810   39.622   0.0000   0.0000  560.810   39.622  ?   ?   220.455   7.8526 0.000000 7.852585 
1 1 1  -14  -24    9 o   66.423   7.7620   51.542   11.597   0.0000   0.0000   51.542   11.597  ?   ?    66.423   7.7620 0.000000 7.761964 
1 1 1  -14  -24   10 o   87.617   7.3633   89.103   14.653   0.0000   0.0000   89.103   14.653  ?   ?    87.617   7.3633 0.000000 7.363289 
1 1 1  -14  -24   11 o  133.451   6.9676  205.827   21.242   0.0000   0.0000  205.827   21.242  ?   ?   133.451   6.9676 0.000000 6.967555 
1 1 1  -14  -24   12 o   63.693   8.4350   47.711   12.014   0.0000   0.0000   47.711   12.014  ?   ?    63.693   8.4350 0.000000 8.435040 
1 1 1  -14  -24   13 o  189.748   11.759  422.146   50.898   0.0000   0.0000  422.146   50.898  ?   ?   189.748   11.759 0.000000 11.75881 
1 1 1  -14  -24   14 o  212.411   12.120  530.207   58.774   0.0000   0.0000  530.207   58.774  ?   ?   212.411   12.120 0.000000 12.12032 
1 1 1  -14  -24   15 f   57.858   8.1803   39.529   10.548   0.0000   0.0000   39.529   10.548  ?   ?    57.858   8.1803 0.000000 8.180262 
1 1 1  -14  -24   16 o  145.057   7.0111  243.811   23.245   0.0000   0.0000  243.811   23.245  ?   ?   145.057   7.0111 0.000000 7.011050 
1 1 1  -14  -24   17 o  168.156   7.6742  328.346   29.505   0.0000   0.0000  328.346   29.505  ?   ?   168.156   7.6742 0.000000 7.674188 
1 1 1  -14  -24   18 o  139.984   9.5361  229.810   30.419   0.0000   0.0000  229.810   30.419  ?   ?   139.984   9.5361 0.000000 9.536072 
1 1 1  -14  -24   19 o  119.517   9.5489  168.142   25.945   0.0000   0.0000  168.142   25.945  ?   ?   119.517   9.5489 0.000000 9.548937 
1 1 1  -14  -24   20 o  111.718   7.8461  145.971   19.967   0.0000   0.0000  145.971   19.967  ?   ?   111.718   7.8461 0.000000 7.846078 
1 1 1  -14  -24   21 o   95.939   8.2781  108.318   18.029   0.0000   0.0000  108.318   18.029  ?   ?    95.939   8.2781 0.000000 8.278121 
1 1 1  -14  -24   22 o   88.319   9.0830   92.764   18.128   0.0000   0.0000   92.764   18.128  ?   ?    88.319   9.0830 0.000000 9.082998 
1 1 1  -14  -24   23 o   86.139   16.252   96.237   30.916   0.0000   0.0000   96.237   30.916  ?   ?    86.139   16.252 0.000000 16.25189 
1 1 1  -14  -24   24 o  101.174   9.5526  123.476   21.894   0.0000   0.0000  123.476   21.894  ?   ?   101.174   9.5526 0.000000 9.552588 
1 1 1  -14  -24   25 o   81.406   18.991   94.826   34.789   0.0000   0.0000   94.826   34.789  ?   ?    81.406   18.991 0.000000 18.99117 
1 1 1  -14  -24   26 o   95.820   10.164  113.870   21.987   0.0000   0.0000  113.870   21.987  ?   ?    95.820   10.164 0.000000 10.16430 
1 1 1  -14  -24   27 o   85.663   8.4712   89.900   16.418   0.0000   0.0000   89.900   16.418  ?   ?    85.663   8.4712 0.000000 8.471179 
1 1 1  -14  -24   28 o   77.965   9.3723   76.490   16.416   0.0000   0.0000   76.490   16.416  ?   ?    77.965   9.3723 0.000000 9.372271 
1 1 1  -14  -24   29 o   54.409   11.094   39.648   13.368   0.0000   0.0000   39.648   13.368  ?   ?    54.409   11.094 0.000000 11.09434 
1 1 1  -14  -24   30 o   53.044   9.8083   37.166   11.488   0.0000   0.0000   37.166   11.488  ?   ?    53.044   9.8083 0.000000 9.808342 
1 1 1  -14  -24   31 o   56.554   10.228   43.338   12.772   0.0000   0.0000   43.338   12.772  ?   ?    56.554   10.228 0.000000 10.22774 
1 1 1  -14  -24   32 f   25.897   10.226   7.1865   8.9627   0.0000   0.0000   7.1865   8.9627  ?   ?    25.897   10.226 0.000000 10.22559 
1 1 1  -14  -24   33 o   50.135   9.6977   34.618   10.743   0.0000   0.0000   34.618   10.743  ?   ?    50.135   9.6977 0.000000 9.697655 
1 1 1  -14  -24   34 o   19.651   8.5394   1.1924   7.1607   0.0000   0.0000   1.1924   7.1607  ?   ?    19.651   8.5394 0.000000 8.539420 
1 1 1  -14  -24   35 o   42.237   18.240   53.071   32.263   0.0000   0.0000   53.071   32.263  ?   ?    42.237   18.240 0.000000 18.24035 
1 1 1  -14  -23    2 o  286.277   13.071  949.134   85.557   0.0000   0.0000  949.134   85.557  ?   ?   286.277   13.071 0.000000 13.07131 
1 1 1  -14  -23    3 o  192.910   7.4264  428.421   32.781   0.0000   0.0000  428.421   32.781  ?   ?   192.910   7.4264 0.000000 7.426378 
1 1 1  -14  -23    4 o  297.882   8.7428  1022.35   59.638   0.0000   0.0000  1022.35   59.638  ?   ?   297.882   8.7428 0.000000 8.742817 
1 1 1  -14  -23    5 o   50.223   9.5257   30.023   10.566   0.0000   0.0000   30.023   10.566  ?   ?    50.223   9.5257 0.000000 9.525678 
1 1 1  -14  -23    6 o   20.723   9.0146  -1.4418   7.9967   0.0000   0.0000  -1.4418   7.9967  ?   ?    20.723   9.0146 0.000000 9.014627 
1 1 1  -14  -23    7 o   99.868   8.7645  115.818   19.862   0.0000   0.0000  115.818   19.862  ?   ?    99.868   8.7645 0.000000 8.764470 
1 1 1  -14  -23    8 o  169.716   9.3433  333.388   36.211   0.0000   0.0000  333.388   36.211  ?   ?   169.716   9.3433 0.000000 9.343326 
1 1 1  -14  -23    9 o  322.267   9.3727  1200.21   69.170   0.0000   0.0000  1200.21   69.170  ?   ?   322.267   9.3727 0.000000 9.372734 
1 1 1  -14  -23   10 o   22.903   9.5268   1.3506   8.2612   0.0000   0.0000   1.3506   8.2612  ?   ?    22.903   9.5268 0.000000 9.526793 
1 1 1  -14  -23   11 o  114.726   6.8932  152.120   18.046   0.0000   0.0000  152.120   18.046  ?   ?   114.726   6.8932 0.000000 6.893231 
1 1 1  -14  -23   12 o   96.951   7.2471  108.964   15.991   0.0000   0.0000  108.964   15.991  ?   ?    96.951   7.2471 0.000000 7.247093 
1 1 1  -14  -23   13 o  144.734   7.0339  242.127   23.268   0.0000   0.0000  242.127   23.268  ?   ?   144.734   7.0339 0.000000 7.033872 
1 1 1  -14  -23   14 o   29.387   12.712  -1.5427   15.720   0.0000   0.0000  -1.5427   15.720  ?   ?    29.387   12.712 0.000000 12.71183 
1 1 1  -14  -23   15 o   36.140   14.170   9.5175   17.105   0.0000   0.0000   9.5175   17.105  ?   ?    36.140   14.170 0.000000 14.17013 
1 1 1  -14  -23   16 o  127.259   6.9670  187.617   20.248   0.0000   0.0000  187.617   20.248  ?   ?   127.259   6.9670 0.000000 6.966978 
1 1 1  -14  -23   17 o  217.484   7.8609  548.611   39.128   0.0000   0.0000  548.611   39.128  ?   ?   217.484   7.8609 0.000000 7.860945 
1 1 1  -14  -23   18 o  112.111   7.2134  146.043   18.441   0.0000   0.0000  146.043   18.441  ?   ?   112.111   7.2134 0.000000 7.213408 
1 1 1  -14  -23   19 f   90.653   10.137   97.294   20.707   0.0000   0.0000   97.294   20.707  ?   ?    90.653   10.137 0.000000 10.13730 
1 1 1  -14  -23   20 o  122.918   9.1597  177.440   25.625   0.0000   0.0000  177.440   25.625  ?   ?   122.918   9.1597 0.000000 9.159737 
1 1 1  -14  -23   21 o  130.129   7.6247  197.588   22.646   0.0000   0.0000  197.588   22.646  ?   ?   130.129   7.6247 0.000000 7.624745 
1 1 1  -14  -23   22 o  167.562   13.623  341.289   51.877   0.0000   0.0000  341.289   51.877  ?   ?   167.562   13.623 0.000000 13.62264 
1 1 1  -14  -23   23 o  113.885   10.060  154.930   25.993   0.0000   0.0000  154.930   25.993  ?   ?   113.885   10.060 0.000000 10.05961 
1 1 1  -14  -23   24 o   74.272   9.2620   66.390   15.428   0.0000   0.0000   66.390   15.428  ?   ?    74.272   9.2620 0.000000 9.261979 
1 1 1  -14  -23   25 o  230.081   8.4293  629.724   44.385   0.0000   0.0000  629.724   44.385  ?   ?   230.081   8.4293 0.000000 8.429302 
1 1 1  -14  -23   26 o   61.037   19.771   54.842   31.586   0.0000   0.0000   54.842   31.586  ?   ?    61.037   19.771 0.000000 19.77065 
1 1 1  -14  -23   27 o   68.236   10.038   58.275   15.233   0.0000   0.0000   58.275   15.233  ?   ?    68.236   10.038 0.000000 10.03805 
1 1 1  -14  -23   28 o   49.445   12.137   32.707   13.653   0.0000   0.0000   32.707   13.653  ?   ?    49.445   12.137 0.000000 12.13658 
1 1 1  -14  -23   29 o   43.829   10.683   25.432   10.635   0.0000   0.0000   25.432   10.635  ?   ?    43.829   10.683 0.000000 10.68316 
1 1 1  -14  -23   30 o   26.438   10.434   6.6415   9.3275   0.0000   0.0000   6.6415   9.3275  ?   ?    26.438   10.434 0.000000 10.43395 
1 1 1  -14  -23   31 o   35.932   10.713   17.717   9.4878   0.0000   0.0000   17.717   9.4878  ?   ?    35.932   10.713 0.000000 10.71311 
1 1 1  -14  -23   32 o   20.101   8.8419  -0.1210   7.8842   0.0000   0.0000  -0.1210   7.8842  ?   ?    20.101   8.8419 0.000000 8.841858 
1 1 1  -14  -23   33 o   23.919   9.7116   5.1455   8.3200   0.0000   0.0000   5.1455   8.3200  ?   ?    23.919   9.7116 0.000000 9.711572 
1 1 1  -14  -23   34 o   59.689   9.8669   49.331   13.030   0.0000   0.0000   49.331   13.030  ?   ?    59.689   9.8669 0.000000 9.866885 
1 1 1  -14  -23   35 o   44.410   18.730   55.350   32.609   0.0000   0.0000   55.350   32.609  ?   ?    44.410   18.730 0.000000 18.72968 
1 1 1  -14  -23   36 o   19.477   9.9378 -73.2790   25.621   0.0000   0.0000 -73.2790   25.621  ?   ?    19.477   9.9378 0.000000 9.937822 
1 1 1  -14  -22    1 o  421.801   11.167  2050.21  107.889   0.0000   0.0000  2050.21  107.889  ?   ?   421.801   11.167 0.000000 11.16742 
1 1 1  -14  -22    2 o  271.546   12.728  852.516   79.014   0.0000   0.0000  852.516   79.014  ?   ?   271.546   12.728 0.000000 12.72834 
1 1 1  -14  -22    3 o  296.995   13.336  1020.86   90.567   0.0000   0.0000  1020.86   90.567  ?   ?   296.995   13.336 0.000000 13.33624 
1 1 1  -14  -22    4 o  316.667   9.3874  1155.20   68.072   0.0000   0.0000  1155.20   68.072  ?   ?   316.667   9.3874 0.000000 9.387395 
1 1 1  -14  -22    5 f   61.602   8.0253   44.372   11.064   0.0000   0.0000   44.372   11.064  ?   ?    61.602   8.0253 0.000000 8.025345 
1 1 1  -14  -22    6 o   45.937   9.4365   25.195   9.6047   0.0000   0.0000   25.195   9.6047  ?   ?    45.937   9.4365 0.000000 9.436452 
1 1 1  -14  -22    7 o   72.589   7.4580   61.235   12.234   0.0000   0.0000   61.235   12.234  ?   ?    72.589   7.4580 0.000000 7.457999 
1 1 1  -14  -22    8 o   73.331   9.2327   62.955   15.178   0.0000   0.0000   62.955   15.178  ?   ?    73.331   9.2327 0.000000 9.232747 
1 1 1  -14  -22    9 o   59.915   10.070   42.564   13.341   0.0000   0.0000   42.564   13.341  ?   ?    59.915   10.070 0.000000 10.06955 
1 1 1  -14  -22   10 o  244.349   8.1184  688.768   45.413   0.0000   0.0000  688.768   45.413  ?   ?   244.349   8.1184 0.000000 8.118416 
1 1 1  -14  -22   11 o   73.605   7.8699   63.138   13.073   0.0000   0.0000   63.138   13.073  ?   ?    73.605   7.8699 0.000000 7.869916 
1 1 1  -14  -22   12 o   69.895   8.0519   57.078   12.666   0.0000   0.0000   57.078   12.666  ?   ?    69.895   8.0519 0.000000 8.051929 
1 1 1  -14  -22   13 o  164.540   7.1712  312.639   26.985   0.0000   0.0000  312.639   26.985  ?   ?   164.540   7.1712 0.000000 7.171190 
1 1 1  -14  -22   14 o  163.714   7.0739  309.629   26.486   0.0000   0.0000  309.629   26.486  ?   ?   163.714   7.0739 0.000000 7.073853 
1 1 1  -14  -22   15 o   81.047   13.362   78.956   23.962   0.0000   0.0000   78.956   23.962  ?   ?    81.047   13.362 0.000000 13.36215 
1 1 1  -14  -22   16 o   39.264   14.606   14.344   17.561   0.0000   0.0000   14.344   17.561  ?   ?    39.264   14.606 0.000000 14.60626 
1 1 1  -14  -22   17 o  245.715   8.1323  700.035   45.745   0.0000   0.0000  700.035   45.745  ?   ?   245.715   8.1323 0.000000 8.132272 
1 1 1  -14  -22   18 o   73.353   7.4157   62.867   12.299   0.0000   0.0000   62.867   12.299  ?   ?    73.353   7.4157 0.000000 7.415733 
1 1 1  -14  -22   19 f  100.537   7.7515  117.823   17.728   0.0000   0.0000  117.823   17.728  ?   ?   100.537   7.7515 0.000000 7.751520 
1 1 1  -14  -22   20 o  233.099   10.790  639.016   57.503   0.0000   0.0000  639.016   57.503  ?   ?   233.099   10.790 0.000000 10.79015 
1 1 1  -14  -22   21 o  164.067   9.4605  315.899   35.431   0.0000   0.0000  315.899   35.431  ?   ?   164.067   9.4605 0.000000 9.460455 
1 1 1  -14  -22   22 o   91.871   10.462  100.622   21.641   0.0000   0.0000  100.622   21.641  ?   ?    91.871   10.462 0.000000 10.46179 
1 1 1  -14  -22   23 o   73.293   10.050   64.527   16.443   0.0000   0.0000   64.527   16.443  ?   ?    73.293   10.050 0.000000 10.05049 
1 1 1  -14  -22   24 o  161.130   7.8548  304.946   28.927   0.0000   0.0000  304.946   28.927  ?   ?   161.130   7.8548 0.000000 7.854805 
1 1 1  -14  -22   25 o   83.993   9.1778   84.766   17.385   0.0000   0.0000   84.766   17.385  ?   ?    83.993   9.1778 0.000000 9.177833 
1 1 1  -14  -22   26 o  179.519   7.8490  382.557   32.224   0.0000   0.0000  382.557   32.224  ?   ?   179.519   7.8490 0.000000 7.849049 
1 1 1  -14  -22   27 o  102.508   16.808  144.347   38.131   0.0000   0.0000  144.347   38.131  ?   ?   102.508   16.808 0.000000 16.80836 
1 1 1  -14  -22   28 o  156.908   7.7300  296.063   27.719   0.0000   0.0000  296.063   27.719  ?   ?   156.908   7.7300 0.000000 7.729951 
1 1 1  -14  -22   29 o   38.462   11.447   19.513   10.840   0.0000   0.0000   19.513   10.840  ?   ?    38.462   11.447 0.000000 11.44689 
1 1 1  -14  -22   30 o   85.589   8.1913   90.670   15.876   0.0000   0.0000   90.670   15.876  ?   ?    85.589   8.1913 0.000000 8.191342 
1 1 1  -14  -22   31 o   29.975   10.993   10.856   9.8866   0.0000   0.0000   10.856   9.8866  ?   ?    29.975   10.993 0.000000 10.99330 
1 1 1  -14  -22   32 o   23.632   9.6765   4.3097   8.3446   0.0000   0.0000   4.3097   8.3446  ?   ?    23.632   9.6765 0.000000 9.676522 
1 1 1  -14  -22   33 o   71.874   8.7725   67.172   14.155   0.0000   0.0000   67.172   14.155  ?   ?    71.874   8.7725 0.000000 8.772467 
1 1 1  -14  -22   34 o   21.524   9.4364   0.8258   8.9126   0.0000   0.0000   0.8258   8.9126  ?   ?    21.524   9.4364 0.000000 9.436419 
1 1 1  -14  -22   35 o   16.845   7.7350  -2.9681   6.8093   0.0000   0.0000  -2.9681   6.8093  ?   ?    16.845   7.7350 0.000000 7.734994 
1 1 1  -14  -22   36 o   28.107   13.580  -6.5560   26.506   0.0000   0.0000  -6.5560   26.506  ?   ?    28.107   13.580 0.000000 13.58023 
1 1 1  -14  -21    1 o   64.400   7.8994   48.338   11.418   0.0000   0.0000   48.338   11.418  ?   ?    64.400   7.8994 0.000000 7.899415 
1 1 1  -14  -21    2 o  487.936   12.650  2745.04  141.374   0.0000   0.0000  2745.04  141.374  ?   ?   487.936   12.650 0.000000 12.64952 
1 1 1  -14  -21    3 f  398.800   15.661  1841.70  142.902   0.0000   0.0000  1841.70  142.902  ?   ?   398.800   15.661 0.000000 15.66140 
1 1 1  -14  -21    4 o  257.149   12.441  764.307   73.120   0.0000   0.0000  764.307   73.120  ?   ?   257.149   12.441 0.000000 12.44063 
1 1 1  -14  -21    5 o  487.530   18.100  2766.78  201.946   0.0000   0.0000  2766.78  201.946  ?   ?   487.530   18.100 0.000000 18.10046 
1 1 1  -14  -21    6 o  187.375   7.3559  404.095   31.536   0.0000   0.0000  404.095   31.536  ?   ?   187.375   7.3559 0.000000 7.355889 
1 1 1  -14  -21    7 f  196.062   7.4652  442.554   33.492   0.0000   0.0000  442.554   33.492  ?   ?   196.062   7.4652 0.000000 7.465235 
1 1 1  -14  -21    8 f  217.933   7.6097  546.907   37.960   0.0000   0.0000  546.907   37.960  ?   ?   217.933   7.6097 0.000000 7.609746 
1 1 1  -14  -21    9 o  239.637   10.741  664.468   58.856   0.0000   0.0000  664.468   58.856  ?   ?   239.637   10.741 0.000000 10.74088 
1 1 1  -14  -21   10 o  329.399   12.903  1260.46   97.249   0.0000   0.0000  1260.46   97.249  ?   ?   329.399   12.903 0.000000 12.90339 
1 1 1  -14  -21   11 o  213.269   7.6912  524.443   37.541   0.0000   0.0000  524.443   37.541  ?   ?   213.269   7.6912 0.000000 7.691227 
1 1 1  -14  -21   12 f  283.346   8.6525  927.036   56.137   0.0000   0.0000  927.036   56.137  ?   ?   283.346   8.6525 0.000000 8.652501 
1 1 1  -14  -21   13 o  223.897   7.7811  578.604   39.877   0.0000   0.0000  578.604   39.877  ?   ?   223.897   7.7811 0.000000 7.781061 
1 1 1  -14  -21   14 o   91.455   7.2953   97.020   15.168   0.0000   0.0000   97.020   15.168  ?   ?    91.455   7.2953 0.000000 7.295280 
1 1 1  -14  -21   15 o  221.061   7.8498  564.942   39.717   0.0000   0.0000  564.942   39.717  ?   ?   221.061   7.8498 0.000000 7.849750 
1 1 1  -14  -21   16 o  240.623   12.549  679.197   68.984   0.0000   0.0000  679.197   68.984  ?   ?   240.623   12.549 0.000000 12.54915 
1 1 1  -14  -21   17 o   41.496   14.846   17.659   17.885   0.0000   0.0000   17.659   17.885  ?   ?    41.496   14.846 0.000000 14.84591 
1 1 1  -14  -21   18 o   60.377   7.7775   42.856   10.515   0.0000   0.0000   42.856   10.515  ?   ?    60.377   7.7775 0.000000 7.777457 
1 1 1  -14  -21   19 o  115.151   7.1463  153.870   18.772   0.0000   0.0000  153.870   18.772  ?   ?   115.151   7.1463 0.000000 7.146300 
1 1 1  -14  -21   20 o   33.140   11.588   11.581   10.846   0.0000   0.0000   11.581   10.846  ?   ?    33.140   11.588 0.000000 11.58800 
1 1 1  -14  -21   22 o   83.793   10.384   83.646   19.520   0.0000   0.0000   83.646   19.520  ?   ?    83.793   10.384 0.000000 10.38409 
1 1 1  -14  -21   23 o  199.971   7.8983  466.754   36.136   0.0000   0.0000  466.754   36.136  ?   ?   199.971   7.8983 0.000000 7.898344 
1 1 1  -14  -21   24 o  280.247   9.1872  925.361   58.943   0.0000   0.0000  925.361   58.943  ?   ?   280.247   9.1872 0.000000 9.187177 
1 1 1  -14  -21   25 o  100.332   8.5376  119.425   19.451   0.0000   0.0000  119.425   19.451  ?   ?   100.332   8.5376 0.000000 8.537553 
1 1 1  -14  -21   26 o   77.785   8.9440   72.836   15.659   0.0000   0.0000   72.836   15.659  ?   ?    77.785   8.9440 0.000000 8.943954 
1 1 1  -14  -21   27 o   46.075   11.873   27.287   12.620   0.0000   0.0000   27.287   12.620  ?   ?    46.075   11.873 0.000000 11.87341 
1 1 1  -14  -21   29 o   76.790   8.4171   72.243   14.575   0.0000   0.0000   72.243   14.575  ?   ?    76.790   8.4171 0.000000 8.417120 
1 1 1  -14  -21   30 o   96.236   7.9840  113.338   17.456   0.0000   0.0000  113.338   17.456  ?   ?    96.236   7.9840 0.000000 7.984000 
1 1 1  -14  -21   31 o   69.332   8.9452   60.854   13.887   0.0000   0.0000   60.854   13.887  ?   ?    69.332   8.9452 0.000000 8.945237 
1 1 1  -14  -21   32 o   29.867   10.323   11.350   8.5947   0.0000   0.0000   11.350   8.5947  ?   ?    29.867   10.323 0.000000 10.32303 
1 1 1  -14  -21   33 o   45.496   10.706   28.660   10.978   0.0000   0.0000   28.660   10.978  ?   ?    45.496   10.706 0.000000 10.70557 
1 1 1  -14  -21   34 o   49.854   10.711   34.695   11.876   0.0000   0.0000   34.695   11.876  ?   ?    49.854   10.711 0.000000 10.71083 
1 1 1  -14  -21   35 f   14.868   7.1196  -7.8188   6.9170   0.0000   0.0000  -7.8188   6.9170  ?   ?    14.868   7.1196 0.000000 7.119586 
1 1 1  -14  -21   36 o   42.603   10.826   27.010   10.593   0.0000   0.0000   27.010   10.593  ?   ?    42.603   10.826 0.000000 10.82616 
1 1 1  -14  -21   37 o   32.455   15.489   8.9927   32.156   0.0000   0.0000   8.9927   32.156  ?   ?    32.455   15.489 0.000000 15.48935 
1 1 1  -14  -20    1 o  363.766   10.298  1521.81   85.790   0.0000   0.0000  1521.81   85.790  ?   ?   363.766   10.298 0.000000 10.29798 
1 1 1  -14  -20    2 o  402.378   10.927  1863.01  100.700   0.0000   0.0000  1863.01  100.700  ?   ?   402.378   10.927 0.000000 10.92687 
1 1 1  -14  -20    3 o  188.533   7.2708  408.649   31.366   0.0000   0.0000  408.649   31.366  ?   ?   188.533   7.2708 0.000000 7.270807 
1 1 1  -14  -20    4 o  536.060   19.389  3338.11  237.882   0.0000   0.0000  3338.11  237.882  ?   ?   536.060   19.389 0.000000 19.38940 
1 1 1  -14  -20    5 o  241.051   12.134  671.232   66.838   0.0000   0.0000  671.232   66.838  ?   ?   241.051   12.134 0.000000 12.13436 
1 1 1  -14  -20    6 o  131.547   6.8884  199.272   20.701   0.0000   0.0000  199.272   20.701  ?   ?   131.547   6.8884 0.000000 6.888432 
1 1 1  -14  -20    7 f  314.246   9.3497  1137.38   67.280   0.0000   0.0000  1137.38   67.280  ?   ?   314.246   9.3497 0.000000 9.349684 
1 1 1  -14  -20    8 o  465.109   12.037  2499.50  128.237   0.0000   0.0000  2499.50  128.237  ?   ?   465.109   12.037 0.000000 12.03718 
1 1 1  -14  -20    9 o  152.570   7.0246  268.122   24.503   0.0000   0.0000  268.122   24.503  ?   ?   152.570   7.0246 0.000000 7.024634 
1 1 1  -14  -20   10 o  246.745   10.895  704.427   61.476   0.0000   0.0000  704.427   61.476  ?   ?   246.745   10.895 0.000000 10.89510 
1 1 1  -14  -20   11 o  325.907   12.786  1233.30   95.345   0.0000   0.0000  1233.30   95.345  ?   ?   325.907   12.786 0.000000 12.78638 
1 1 1  -14  -20   12 o  250.461   8.1368  723.464   46.657   0.0000   0.0000  723.464   46.657  ?   ?   250.461   8.1368 0.000000 8.136826 
1 1 1  -14  -20   13 f   99.170   7.0952  113.783   16.024   0.0000   0.0000  113.783   16.024  ?   ?    99.170   7.0952 0.000000 7.095217 
1 1 1  -14  -20   14 o  242.960   7.9720  681.422   44.342   0.0000   0.0000  681.422   44.342  ?   ?   242.960   7.9720 0.000000 7.971971 
1 1 1  -14  -20   15 o  288.798   8.8145  964.861   58.288   0.0000   0.0000  964.861   58.288  ?   ?   288.798   8.8145 0.000000 8.814477 
1 1 1  -14  -20   16 o  241.368   7.9623  673.547   43.997   0.0000   0.0000  673.547   43.997  ?   ?   241.368   7.9623 0.000000 7.962274 
1 1 1  -14  -20   17 o  178.407   11.701  372.936   47.591   0.0000   0.0000  372.936   47.591  ?   ?   178.407   11.701 0.000000 11.70093 
1 1 1  -14  -20   18 o   78.216   13.852   74.028   23.928   0.0000   0.0000   74.028   23.928  ?   ?    78.216   13.852 0.000000 13.85160 
1 1 1  -14  -20   19 o   85.510   7.1039   85.040   13.800   0.0000   0.0000   85.040   13.800  ?   ?    85.510   7.1039 0.000000 7.103892 
1 1 1  -14  -20   21 f  104.172   9.6351  127.594   22.749   0.0000   0.0000  127.594   22.749  ?   ?   104.172   9.6351 0.000000 9.635088 
1 1 1  -14  -20   22 o  166.958   9.6815  326.950   36.896   0.0000   0.0000  326.950   36.896  ?   ?   166.958   9.6815 0.000000 9.681528 
1 1 1  -14  -20   23 o  215.436   10.482  547.098   51.612   0.0000   0.0000  547.098   51.612  ?   ?   215.436   10.482 0.000000 10.48180 
1 1 1  -14  -20   24 o  215.326   8.0523  541.962   39.678   0.0000   0.0000  541.962   39.678  ?   ?   215.326   8.0523 0.000000 8.052273 
1 1 1  -14  -20   25 o  134.051   8.0287  211.208   24.560   0.0000   0.0000  211.208   24.560  ?   ?   134.051   8.0287 0.000000 8.028721 
1 1 1  -14  -20   26 o  187.273   7.9011  413.221   33.844   0.0000   0.0000  413.221   33.844  ?   ?   187.273   7.9011 0.000000 7.901107 
1 1 1  -14  -20   27 o   92.924   7.9256  102.882   16.722   0.0000   0.0000  102.882   16.722  ?   ?    92.924   7.9256 0.000000 7.925553 
1 1 1  -14  -20   28 o   74.806   9.1283   68.293   15.330   0.0000   0.0000   68.293   15.330  ?   ?    74.806   9.1283 0.000000 9.128306 
1 1 1  -14  -20   29 o   65.795   19.229   66.014   30.821   0.0000   0.0000   66.014   30.821  ?   ?    65.795   19.229 0.000000 19.22947 
1 1 1  -14  -20   30 o   29.846   11.010   9.8436   9.9412   0.0000   0.0000   9.8436   9.9412  ?   ?    29.846   11.010 0.000000 11.01039 
1 1 1  -14  -20   31 o   34.665   10.801   15.699   9.5041   0.0000   0.0000   15.699   9.5041  ?   ?    34.665   10.801 0.000000 10.80070 
1 1 1  -14  -20   32 o   45.117   10.919   27.591   11.170   0.0000   0.0000   27.591   11.170  ?   ?    45.117   10.919 0.000000 10.91882 
1 1 1  -14  -20   33 o   38.803   11.571   21.181   11.067   0.0000   0.0000   21.181   11.067  ?   ?    38.803   11.571 0.000000 11.57089 
1 1 1  -14  -20   34 o   44.221   10.745   27.205   10.783   0.0000   0.0000   27.205   10.783  ?   ?    44.221   10.745 0.000000 10.74463 
1 1 1  -14  -20   35 o   33.085   10.557   15.371   9.0295   0.0000   0.0000   15.371   9.0295  ?   ?    33.085   10.557 0.000000 10.55691 
1 1 1  -14  -20   36 o   26.650   12.969 -16.9783   25.337   0.0000   0.0000 -16.9783   25.337  ?   ?    26.650   12.969 0.000000 12.96929 
1 1 1  -14  -20   37 o   31.984   11.694   15.405   11.174   0.0000   0.0000   15.405   11.174  ?   ?    31.984   11.694 0.000000 11.69398 
1 1 1  -14  -19    1 o  218.917   7.7012  550.635   38.588   0.0000   0.0000  550.635   38.588  ?   ?   218.917   7.7012 0.000000 7.701152 
1 1 1  -14  -19    2 o  222.068   7.8906  566.708   40.106   0.0000   0.0000  566.708   40.106  ?   ?   222.068   7.8906 0.000000 7.890594 
1 1 1  -14  -19    3 o  474.466   12.067  2590.83  131.143   0.0000   0.0000  2590.83  131.143  ?   ?   474.466   12.067 0.000000 12.06688 
1 1 1  -14  -19    4 f  189.876   7.3836  414.463   32.078   0.0000   0.0000  414.463   32.078  ?   ?   189.876   7.3836 0.000000 7.383642 
1 1 1  -14  -19    5 o  163.269   11.184  308.110   41.608   0.0000   0.0000  308.110   41.608  ?   ?   163.269   11.184 0.000000 11.18417 
1 1 1  -14  -19    6 o  508.654   18.621  3004.41  216.771   0.0000   0.0000  3004.41  216.771  ?   ?   508.654   18.621 0.000000 18.62147 
1 1 1  -14  -19    7 o  386.076   10.271  1716.66   90.826   0.0000   0.0000  1716.66   90.826  ?   ?   386.076   10.271 0.000000 10.27128 
1 1 1  -14  -19    8 o  345.468   13.321  1380.60  105.303   0.0000   0.0000  1380.60  105.303  ?   ?   345.468   13.321 0.000000 13.32135 
1 1 1  -14  -19    9 o  530.722   13.434  3259.36  163.318   0.0000   0.0000  3259.36  163.318  ?   ?   530.722   13.434 0.000000 13.43438 
1 1 1  -14  -19   10 o  166.858   7.1022  320.595   27.105   0.0000   0.0000  320.595   27.105  ?   ?   166.858   7.1022 0.000000 7.102175 
1 1 1  -14  -19   11 o  154.833   9.2584  277.226   32.712   0.0000   0.0000  277.226   32.712  ?   ?   154.833   9.2584 0.000000 9.258423 
1 1 1  -14  -19   12 o  107.355   8.7771  133.683   21.412   0.0000   0.0000  133.683   21.412  ?   ?   107.355   8.7771 0.000000 8.777058 
1 1 1  -14  -19   13 o  160.189   7.1589  295.867   26.223   0.0000   0.0000  295.867   26.223  ?   ?   160.189   7.1589 0.000000 7.158901 
1 1 1  -14  -19   14 o  227.883   7.8560  599.061   40.979   0.0000   0.0000  599.061   40.979  ?   ?   227.883   7.8560 0.000000 7.856027 
1 1 1  -14  -19   15 o  271.157   8.4054  849.290   52.186   0.0000   0.0000  849.290   52.186  ?   ?   271.157   8.4054 0.000000 8.405437 
1 1 1  -14  -19   16 o  132.865   7.0602  203.997   21.427   0.0000   0.0000  203.997   21.427  ?   ?   132.865   7.0602 0.000000 7.060230 
1 1 1  -14  -19   17 f  168.020   7.4491  326.388   28.621   0.0000   0.0000  326.388   28.621  ?   ?   168.020   7.4491 0.000000 7.449113 
1 1 1  -14  -19   18 o  334.916   14.591  1324.44  111.756   0.0000   0.0000  1324.44  111.756  ?   ?   334.916   14.591 0.000000 14.59082 
1 1 1  -14  -19   19 o  100.381   12.518  119.814   28.182   0.0000   0.0000  119.814   28.182  ?   ?   100.381   12.518 0.000000 12.51823 
1 1 1  -14  -19   20 o   94.805   7.0145  104.372   15.137   0.0000   0.0000  104.372   15.137  ?   ?    94.805   7.0145 0.000000 7.014509 
1 1 1  -14  -19   21 o  207.888   7.7623  501.219   36.928   0.0000   0.0000  501.219   36.928  ?   ?   207.888   7.7623 0.000000 7.762297 
1 1 1  -14  -19   22 o   70.615   8.8160   58.877   13.962   0.0000   0.0000   58.877   13.962  ?   ?    70.615   8.8160 0.000000 8.816030 
1 1 1  -14  -19   23 o   47.859   13.084   28.119   14.764   0.0000   0.0000   28.119   14.764  ?   ?    47.859   13.084 0.000000 13.08410 
1 1 1  -14  -19   24 o   59.996   12.192   44.222   16.196   0.0000   0.0000   44.222   16.196  ?   ?    59.996   12.192 0.000000 12.19185 
1 1 1  -14  -19   25 o   96.618   7.9005  109.705   17.346   0.0000   0.0000  109.705   17.346  ?   ?    96.618   7.9005 0.000000 7.900475 
1 1 1  -14  -19   26 o  163.999   7.7773  315.888   29.156   0.0000   0.0000  315.888   29.156  ?   ?   163.999   7.7773 0.000000 7.777297 
1 1 1  -14  -19   27 o  176.205   7.7846  366.528   31.368   0.0000   0.0000  366.528   31.368  ?   ?   176.205   7.7846 0.000000 7.784632 
1 1 1  -14  -19   28 o  139.304   7.6805  230.451   24.433   0.0000   0.0000  230.451   24.433  ?   ?   139.304   7.6805 0.000000 7.680535 
1 1 1  -14  -19   29 o   48.248   11.174   29.933   12.116   0.0000   0.0000   29.933   12.116  ?   ?    48.248   11.174 0.000000 11.17425 
1 1 1  -14  -19   30 o   55.192   19.001   46.441   29.107   0.0000   0.0000   46.441   29.107  ?   ?    55.192   19.001 0.000000 19.00052 
1 1 1  -14  -19   31 o   42.082   11.268   23.523   11.086   0.0000   0.0000   23.523   11.086  ?   ?    42.082   11.268 0.000000 11.26768 
1 1 1  -14  -19   32 o   84.000   8.1653   87.513   15.525   0.0000   0.0000   87.513   15.525  ?   ?    84.000   8.1653 0.000000 8.165269 
1 1 1  -14  -19   33 o   16.225   7.6204  -6.2704   7.2102   0.0000   0.0000  -6.2704   7.2102  ?   ?    16.225   7.6204 0.000000 7.620378 
1 1 1  -14  -19   34 o   0.0000   0.0000 -19.2273   4.7014   0.0000   0.0000 -19.2273   4.7014  ?   ?    0.0000   0.0000 0.000000 0.000000 
1 1 1  -14  -19   35 o   44.204   11.073   27.697   11.197   0.0000   0.0000   27.697   11.197  ?   ?    44.204   11.073 0.000000 11.07350 
1 1 1  -14  -19   36 o   48.285   10.303   32.808   11.056   0.0000   0.0000   32.808   11.056  ?   ?    48.285   10.303 0.000000 10.30266 
1 1 1  -14  -19   37 o   26.381   10.065   8.7068   8.4576   0.0000   0.0000   8.7068   8.4576  ?   ?    26.381   10.065 0.000000 10.06523 
1 1 1  -14  -18    1 o  160.080   7.0278  294.530   25.727   0.0000   0.0000  294.530   25.727  ?   ?   160.080   7.0278 0.000000 7.027769 
1 1 1  -14  -18    2 o  437.794   11.150  2203.12  111.809   0.0000   0.0000  2203.12  111.809  ?   ?   437.794   11.150 0.000000 11.14964 
1 1 1  -14  -18    3 o  177.874   7.2618  363.628   29.549   0.0000   0.0000  363.628   29.549  ?   ?   177.874   7.2618 0.000000 7.261811 
1 1 1  -14  -18    4 f   63.464   7.8302   46.927   11.151   0.0000   0.0000   46.927   11.151  ?   ?    63.464   7.8302 0.000000 7.830229 
1 1 1  -14  -18    5 o  473.715   11.827  2581.05  128.435   0.0000   0.0000  2581.05  128.435  ?   ?   473.715   11.827 0.000000 11.82677 
1 1 1  -14  -18    6 o  618.416   21.751  4447.54  307.885   0.0000   0.0000  4447.54  307.885  ?   ?   618.416   21.751 0.000000 21.75135 
1 1 1  -14  -18    7 o  131.069   11.217  199.146   33.381   0.0000   0.0000  199.146   33.381  ?   ?   131.069   11.217 0.000000 11.21749 
1 1 1  -14  -18    8 o  164.613   7.1741  311.782   27.007   0.0000   0.0000  311.782   27.007  ?   ?   164.613   7.1741 0.000000 7.174063 
1 1 1  -14  -18    9 o  552.581   13.575  3527.56  171.964   0.0000   0.0000  3527.56  171.964  ?   ?   552.581   13.575 0.000000 13.57507 
1 1 1  -14  -18   10 o  299.311   8.9231  1031.77   61.158   0.0000   0.0000  1031.77   61.158  ?   ?   299.311   8.9231 0.000000 8.923136 
1 1 1  -14  -18   11 o   98.957   7.0135  113.108   15.807   0.0000   0.0000  113.108   15.807  ?   ?    98.957   7.0135 0.000000 7.013540 
1 1 1  -14  -18   12 o  296.914   12.068  1021.29   81.973   0.0000   0.0000  1021.29   81.973  ?   ?   296.914   12.068 0.000000 12.06831 
1 1 1  -14  -18   13 o  424.722   15.528  2105.11  150.935   0.0000   0.0000  2105.11  150.935  ?   ?   424.722   15.528 0.000000 15.52813 
1 1 1  -14  -18   14 o  293.988   9.0223  997.811   60.734   0.0000   0.0000  997.811   60.734  ?   ?   293.988   9.0223 0.000000 9.022333 
1 1 1  -14  -18   15 o   32.825   10.733   11.996   9.2977   0.0000   0.0000   11.996   9.2977  ?   ?    32.825   10.733 0.000000 10.73323 
1 1 1  -14  -18   16 o  251.470   10.998  734.794   63.246   0.0000   0.0000  734.794   63.246  ?   ?   251.470   10.998 0.000000 10.99762 
1 1 1  -14  -18   17 o  160.003   7.2040  295.702   26.357   0.0000   0.0000  295.702   26.357  ?   ?   160.003   7.2040 0.000000 7.204047 
1 1 1  -14  -18   18 o  211.412   12.091  523.083   58.353   0.0000   0.0000  523.083   58.353  ?   ?   211.412   12.091 0.000000 12.09072 
1 1 1  -14  -18   20 o  138.881   11.839  227.144   37.335   0.0000   0.0000  227.144   37.335  ?   ?   138.881   11.839 0.000000 11.83936 
1 1 1  -14  -18   21 o  157.247   7.1416  286.313   25.677   0.0000   0.0000  286.313   25.677  ?   ?   157.247   7.1416 0.000000 7.141569 
1 1 1  -14  -18   22 o   70.577   7.8371   58.405   12.466   0.0000   0.0000   58.405   12.466  ?   ?    70.577   7.8371 0.000000 7.837129 
1 1 1  -14  -18   23 o  245.202   8.2382  699.362   46.242   0.0000   0.0000  699.362   46.242  ?   ?   245.202   8.2382 0.000000 8.238178 
1 1 1  -14  -18   24 o   46.229   13.174   26.140   14.638   0.0000   0.0000   26.140   14.638  ?   ?    46.229   13.174 0.000000 13.17442 
1 1 1  -14  -18   25 o  106.845   10.241  135.702   24.776   0.0000   0.0000  135.702   24.776  ?   ?   106.845   10.241 0.000000 10.24061 
1 1 1  -14  -18   26 o  140.331   7.5599  230.635   24.231   0.0000   0.0000  230.635   24.231  ?   ?   140.331   7.5599 0.000000 7.559906 
1 1 1  -14  -18   27 o  116.650   7.8573  160.604   20.889   0.0000   0.0000  160.604   20.889  ?   ?   116.650   7.8573 0.000000 7.857309 
1 1 1  -14  -18   28 o   95.057   8.3465  107.987   18.004   0.0000   0.0000  107.987   18.004  ?   ?    95.057   8.3465 0.000000 8.346531 
1 1 1  -14  -18   29 o   42.446   11.592   23.108   11.595   0.0000   0.0000   23.108   11.595  ?   ?    42.446   11.592 0.000000 11.59204 
1 1 1  -14  -18   30 o   79.599   8.6009   77.284   15.446   0.0000   0.0000   77.284   15.446  ?   ?    79.599   8.6009 0.000000 8.600928 
1 1 1  -14  -18   31 o   57.849   20.223   54.374   33.033   0.0000   0.0000   54.374   33.033  ?   ?    57.849   20.223 0.000000 20.22345 
1 1 1  -14  -18   32 o   62.633   9.0130   49.428   12.569   0.0000   0.0000   49.428   12.569  ?   ?    62.633   9.0130 0.000000 9.012993 
1 1 1  -14  -18   33 o   36.061   10.975   17.500   9.8841   0.0000   0.0000   17.500   9.8841  ?   ?    36.061   10.975 0.000000 10.97547 
1 1 1  -14  -18   34 o   37.778   11.392   19.822   10.683   0.0000   0.0000   19.822   10.683  ?   ?    37.778   11.392 0.000000 11.39225 
1 1 1  -14  -18   35 o   32.421   11.045   14.197   9.8287   0.0000   0.0000   14.197   9.8287  ?   ?    32.421   11.045 0.000000 11.04468 
1 1 1  -14  -18   36 o   73.680   8.8705   71.390   14.682   0.0000   0.0000   71.390   14.682  ?   ?    73.680   8.8705 0.000000 8.870519 
1 1 1  -14  -18   37 o   19.123   8.3139   0.7255   6.7941   0.0000   0.0000   0.7255   6.7941  ?   ?    19.123   8.3139 0.000000 8.313924 
1 1 1  -14  -17    1 f  670.479   16.072  5171.53  247.040   0.0000   0.0000  5171.53  247.040  ?   ?   670.479   16.072 0.000000 16.07249 
1 1 1  -14  -17    2 o  1026.30   23.519 12174.17  553.330   0.0000   0.0000 12174.17  553.330  ?   ?   1026.30   23.519 0.000000 23.51861 
1 1 1  -14  -17    3 o  866.513   20.428  8665.26  405.799   0.0000   0.0000  8665.26  405.799  ?   ?   866.513   20.428 0.000000 20.42850 
1 1 1  -14  -17    4 o  479.525   11.872  2642.43  130.508   0.0000   0.0000  2642.43  130.508  ?   ?   479.525   11.872 0.000000 11.87209 
1 1 1  -14  -17    5 o  317.696   9.3914  1159.98   68.323   0.0000   0.0000  1159.98   68.323  ?   ?   317.696   9.3914 0.000000 9.391411 
1 1 1  -14  -17    6 o  423.473   10.861  2062.58  105.349   0.0000   0.0000  2062.58  105.349  ?   ?   423.473   10.861 0.000000 10.86090 
1 1 1  -14  -17    7 o  527.161   19.090  3221.33  230.323   0.0000   0.0000  3221.33  230.323  ?   ?   527.161   19.090 0.000000 19.09027 
1 1 1  -14  -17    8 o  448.372   16.944  2328.77  173.844   0.0000   0.0000  2328.77  173.844  ?   ?   448.372   16.944 0.000000 16.94357 
1 1 1  -14  -17    9 o   69.423   7.2161   55.944   11.317   0.0000   0.0000   55.944   11.317  ?   ?    69.423   7.2161 0.000000 7.216067 
1 1 1  -14  -17   10 o  140.286   7.0063  226.611   22.461   0.0000   0.0000  226.611   22.461  ?   ?   140.286   7.0063 0.000000 7.006307 
1 1 1  -14  -17   11 o  395.202   10.708  1801.60   96.919   0.0000   0.0000  1801.60   96.919  ?   ?   395.202   10.708 0.000000 10.70753 
1 1 1  -14  -17   12 o  287.866   11.829  958.817   77.896   0.0000   0.0000  958.817   77.896  ?   ?   287.866   11.829 0.000000 11.82915 
1 1 1  -14  -17   13 o  200.609   9.8847  465.232   45.318   0.0000   0.0000  465.232   45.318  ?   ?   200.609   9.8847 0.000000 9.884665 
1 1 1  -14  -17   14 o  148.115   9.1863  253.904   31.038   0.0000   0.0000  253.904   31.038  ?   ?   148.115   9.1863 0.000000 9.186267 
1 1 1  -14  -17   15 o  293.289   8.9071  992.982   59.818   0.0000   0.0000  992.982   59.818  ?   ?   293.289   8.9071 0.000000 8.907116 
1 1 1  -14  -17   16 o   19.682   8.7098  -2.5730   7.7600   0.0000   0.0000  -2.5730   7.7600  ?   ?    19.682   8.7098 0.000000 8.709788 
1 1 1  -14  -17   17 o  118.683   11.679  165.176   31.364   0.0000   0.0000  165.176   31.364  ?   ?   118.683   11.679 0.000000 11.67871 
1 1 1  -14  -17   18 o  251.350   10.995  735.415   63.198   0.0000   0.0000  735.415   63.198  ?   ?   251.350   10.995 0.000000 10.99452 
1 1 1  -14  -17   19 o  186.755   7.4087  403.135   31.656   0.0000   0.0000  403.135   31.656  ?   ?   186.755   7.4087 0.000000 7.408710 
1 1 1  -14  -17   20 o   96.528   12.629  110.852   27.277   0.0000   0.0000  110.852   27.277  ?   ?    96.528   12.629 0.000000 12.62930 
1 1 1  -14  -17   21 o  107.302   12.581  136.764   30.359   0.0000   0.0000  136.764   30.359  ?   ?   107.302   12.581 0.000000 12.58054 
1 1 1  -14  -17   22 o   82.281   7.5791   78.977   14.136   0.0000   0.0000   78.977   14.136  ?   ?    82.281   7.5791 0.000000 7.579113 
1 1 1  -14  -17   23 o   99.398   7.3194  114.980   16.561   0.0000   0.0000  114.980   16.561  ?   ?    99.398   7.3194 0.000000 7.319430 
1 1 1  -14  -17   24 o   49.503   11.624   29.987   12.965   0.0000   0.0000   29.987   12.965  ?   ?    49.503   11.624 0.000000 11.62448 
1 1 1  -14  -17   25 o  109.846   10.426  143.200   25.941   0.0000   0.0000  143.200   25.941  ?   ?   109.846   10.426 0.000000 10.42628 
1 1 1  -14  -17   26 o  134.081   9.5931  212.709   29.292   0.0000   0.0000  212.709   29.292  ?   ?   134.081   9.5931 0.000000 9.593070 
1 1 1  -14  -17   27 o   94.579   7.8373  105.532   16.840   0.0000   0.0000  105.532   16.840  ?   ?    94.579   7.8373 0.000000 7.837306 
1 1 1  -14  -17   28 o   59.993   9.5092   43.889   12.642   0.0000   0.0000   43.889   12.642  ?   ?    59.993   9.5092 0.000000 9.509155 
1 1 1  -14  -17   29 o  135.292   7.8707  217.693   24.305   0.0000   0.0000  217.693   24.305  ?   ?   135.292   7.8707 0.000000 7.870680 
1 1 1  -14  -17   30 o   54.910   10.377   38.029   12.584   0.0000   0.0000   38.029   12.584  ?   ?    54.910   10.377 0.000000 10.37737 
1 1 1  -14  -17   31 o  158.306   7.8264  301.859   28.315   0.0000   0.0000  301.859   28.315  ?   ?   158.306   7.8264 0.000000 7.826441 
1 1 1  -14  -17   32 o   69.782   20.755   82.626   35.645   0.0000   0.0000   82.626   35.645  ?   ?    69.782   20.755 0.000000 20.75527 
1 1 1  -14  -17   33 o   40.205   10.096   21.342   9.2908   0.0000   0.0000   21.342   9.2908  ?   ?    40.205   10.096 0.000000 10.09589 
1 1 1  -14  -17   34 o   14.899   7.2254 -11.5077   7.6837   0.0000   0.0000 -11.5077   7.6837  ?   ?    14.899   7.2254 0.000000 7.225379 
1 1 1  -14  -17   35 o   36.705   11.267   18.685   10.388   0.0000   0.0000   18.685   10.388  ?   ?    36.705   11.267 0.000000 11.26740 
1 1 1  -14  -17   36 o   35.392   11.361   17.827   10.446   0.0000   0.0000   17.827   10.446  ?   ?    35.392   11.361 0.000000 11.36136 
1 1 1  -14  -17   37 o   26.449   12.842 -18.3010   24.455   0.0000   0.0000 -18.3010   24.455  ?   ?    26.449   12.842 0.000000 12.84162 
1 1 1  -14  -17   38 o   16.869   7.9333  -5.9467   7.8598   0.0000   0.0000  -5.9467   7.8598  ?   ?    16.869   7.9333 0.000000 7.933304 
1 1 1  -14  -16    1 o  443.937   11.505  2264.18  116.992  2140.54  163.625  2393.49  167.341  431.096   16.588  455.961   16.034 -24.86575 23.07065 
1 1 1  -14  -16    2 o  167.468   10.872  323.315   41.512   0.0000   0.0000  323.315   41.512  ?   ?   167.468   10.872 0.000000 10.87170 
1 1 1  -14  -16    3 o  472.198   11.764  2560.81  127.341   0.0000   0.0000  2560.81  127.341  ?   ?   472.198   11.764 0.000000 11.76370 
1 1 1  -14  -16    4 o  787.304   18.484  7142.83  333.602   0.0000   0.0000  7142.83  333.602  ?   ?   787.304   18.484 0.000000 18.48360 
1 1 1  -14  -16    5 o  292.400   8.7953  982.201   58.889   0.0000   0.0000  982.201   58.889  ?   ?   292.400   8.7953 0.000000 8.795324 
1 1 1  -14  -16    6 o  545.604   13.579  3424.63  169.848   0.0000   0.0000  3424.63  169.848  ?   ?   545.604   13.579 0.000000 13.57949 
1 1 1  -14  -16    7 o  454.826   11.589  2380.07  120.731   0.0000   0.0000  2380.07  120.731  ?   ?   454.826   11.589 0.000000 11.58855 
1 1 1  -14  -16    8 o  628.313   22.036  4590.65  316.907   0.0000   0.0000  4590.65  316.907  ?   ?   628.313   22.036 0.000000 22.03584 
1 1 1  -14  -16    9 o  423.550   16.291  2076.83  157.882   0.0000   0.0000  2076.83  157.882  ?   ?   423.550   16.291 0.000000 16.29069 
1 1 1  -14  -16   10 o  338.940   9.7749  1322.61   75.872   0.0000   0.0000  1322.61   75.872  ?   ?   338.940   9.7749 0.000000 9.774942 
1 1 1  -14  -16   11 o  523.554   13.158  3167.55  157.806   0.0000   0.0000  3167.55  157.806  ?   ?   523.554   13.158 0.000000 13.15850 
1 1 1  -14  -16   12 o   92.367   7.3643   98.674   15.465   0.0000   0.0000   98.674   15.465  ?   ?    92.367   7.3643 0.000000 7.364321 
1 1 1  -14  -16   13 o  216.312   7.7496  538.846   38.367   0.0000   0.0000  538.846   38.367  ?   ?   216.312   7.7496 0.000000 7.749644 
1 1 1  -14  -16   14 o  191.128   9.7918  422.385   42.760   0.0000   0.0000  422.385   42.760  ?   ?   191.128   9.7918 0.000000 9.791843 
1 1 1  -14  -16   15 o  209.062   10.105  505.798   48.285   0.0000   0.0000  505.798   48.285  ?   ?   209.062   10.105 0.000000 10.10466 
1 1 1  -14  -16   16 o  360.286   10.028  1501.00   82.748   0.0000   0.0000  1501.00   82.748  ?   ?   360.286   10.028 0.000000 10.02839 
1 1 1  -14  -16   17 o  241.535   10.771  677.154   59.488   0.0000   0.0000  677.154   59.488  ?   ?   241.535   10.771 0.000000 10.77075 
1 1 1  -14  -16   18 o  115.138   7.0090  153.283   18.413   0.0000   0.0000  153.283   18.413  ?   ?   115.138   7.0090 0.000000 7.009048 
1 1 1  -14  -16   19 o  239.264   8.1468  661.993   44.620   0.0000   0.0000  661.993   44.620  ?   ?   239.264   8.1468 0.000000 8.146823 
1 1 1  -14  -16   20 o  220.527   7.9657  562.670   40.204   0.0000   0.0000  562.670   40.204  ?   ?   220.527   7.9657 0.000000 7.965723 
1 1 1  -14  -16   21 o  237.899   12.867  665.437   69.910   0.0000   0.0000  665.437   69.910  ?   ?   237.899   12.867 0.000000 12.86670 
1 1 1  -14  -16   22 o  225.410   12.618  598.342   64.941   0.0000   0.0000  598.342   64.941  ?   ?   225.410   12.618 0.000000 12.61779 
1 1 1  -14  -16   23 o  169.227   7.2108  331.782   27.910   0.0000   0.0000  331.782   27.910  ?   ?   169.227   7.2108 0.000000 7.210829 
1 1 1  -14  -16   24 o   94.778   7.0200  104.498   15.144   0.0000   0.0000  104.498   15.144  ?   ?    94.778   7.0200 0.000000 7.019966 
1 1 1  -14  -16   25 o  207.150   8.3644  500.417   39.639   0.0000   0.0000  500.417   39.639  ?   ?   207.150   8.3644 0.000000 8.364419 
1 1 1  -14  -16   26 o   82.544   11.625   82.344   21.390   0.0000   0.0000   82.344   21.390  ?   ?    82.544   11.625 0.000000 11.62540 
1 1 1  -14  -16   27 o  121.254   9.3057  174.338   25.669   0.0000   0.0000  174.338   25.669  ?   ?   121.254   9.3057 0.000000 9.305683 
1 1 1  -14  -16   28 o   60.505   9.6603   44.549   12.949   0.0000   0.0000   44.549   12.949  ?   ?    60.505   9.6603 0.000000 9.660276 
1 1 1  -14  -16   29 o  114.288   7.7760  154.992   20.252   0.0000   0.0000  154.992   20.252  ?   ?   114.288   7.7760 0.000000 7.776026 
1 1 1  -14  -16   30 o   98.484   7.9358  116.165   17.765   0.0000   0.0000  116.165   17.765  ?   ?    98.484   7.9358 0.000000 7.935823 
1 1 1  -14  -16   31 o   66.200   9.3053   54.249   13.732   0.0000   0.0000   54.249   13.732  ?   ?    66.200   9.3053 0.000000 9.305272 
1 1 1  -14  -16   32 o  118.812   7.8272  171.035   21.200   0.0000   0.0000  171.035   21.200  ?   ?   118.812   7.8272 0.000000 7.827166 
1 1 1  -14  -16   33 o   99.541   17.765  151.153   39.051   0.0000   0.0000  151.153   39.051  ?   ?    99.541   17.765 0.000000 17.76493 
1 1 1  -14  -16   34 o   66.472   8.9256   56.103   13.258   0.0000   0.0000   56.103   13.258  ?   ?    66.472   8.9256 0.000000 8.925562 
1 1 1  -14  -16   35 o   58.388   10.441   45.415   13.462   0.0000   0.0000   45.415   13.462  ?   ?    58.388   10.441 0.000000 10.44103 
1 1 1  -14  -16   36 o   20.167   8.8357  -0.0000   7.8024   0.0000   0.0000  -0.0000   7.8024  ?   ?    20.167   8.8357 0.000000 8.835735 
1 1 1  -14  -16   38 o   21.932   8.2358   5.3171   5.6097   0.0000   0.0000   5.3171   5.6097  ?   ?    21.932   8.2358 0.000000 8.235764 
1 1 1  -14  -15    1 o  609.422   20.944  4282.68  292.169  4282.68  292.169   0.0000   0.0000  609.422   20.944  ?   ?  0.000000 20.94419 
1 1 1  -14  -15    2 o  243.564   8.1111  681.253   45.226  632.294   62.394  735.449   65.648  234.395   11.648  252.859   11.354 -18.46480 16.26641 
1 1 1  -14  -15    3 o  326.418   9.4031  1223.66   70.290  1151.29   97.620  1301.57  101.290  316.277   13.495  336.353   13.162 -20.07553 18.85059 
1 1 1  -14  -15    4 o  453.226   11.899  2360.72  123.521   0.0000   0.0000  2360.72  123.521  ?   ?   453.226   11.899 0.000000 11.89879 
1 1 1  -14  -15    5 o  514.705   12.613  3043.95  148.830   0.0000   0.0000  3043.95  148.830  ?   ?   514.705   12.613 0.000000 12.61344 
1 1 1  -14  -15    6 o  262.756   8.2881  793.077   49.861   0.0000   0.0000  793.077   49.861  ?   ?   262.756   8.2881 0.000000 8.288148 
1 1 1  -14  -15    7 o  140.081   7.0369  225.706   22.525   0.0000   0.0000  225.706   22.525  ?   ?   140.081   7.0369 0.000000 7.036881 
1 1 1  -14  -15    8 o  406.169   10.770  1897.44  100.193   0.0000   0.0000  1897.44  100.193  ?   ?   406.169   10.770 0.000000 10.76997 
1 1 1  -14  -15    9 o  298.132   13.217  1025.77   90.104   0.0000   0.0000  1025.77   90.104  ?   ?   298.132   13.217 0.000000 13.21651 
1 1 1  -14  -15   10 o  224.017   11.843  579.472   60.605   0.0000   0.0000  579.472   60.605  ?   ?   224.017   11.843 0.000000 11.84332 
1 1 1  -14  -15   11 f  173.593   7.2246  346.703   28.688   0.0000   0.0000  346.703   28.688  ?   ?   173.593   7.2246 0.000000 7.224650 
1 1 1  -14  -15   12 o  230.817   7.9222  613.109   41.857   0.0000   0.0000  613.109   41.857  ?   ?   230.817   7.9222 0.000000 7.922163 
1 1 1  -14  -15   13 o  256.745   8.2810  759.024   48.676   0.0000   0.0000  759.024   48.676  ?   ?   256.745   8.2810 0.000000 8.281034 
1 1 1  -14  -15   14 o  393.569   10.459  1788.14   94.283   0.0000   0.0000  1788.14   94.283  ?   ?   393.569   10.459 0.000000 10.45918 
1 1 1  -14  -15   15 o  208.576   10.107  503.175   48.184   0.0000   0.0000  503.175   48.184  ?   ?   208.576   10.107 0.000000 10.10732 
1 1 1  -14  -15   17 o  157.824   7.2107  287.349   26.020   0.0000   0.0000  287.349   26.020  ?   ?   157.824   7.2107 0.000000 7.210680 
1 1 1  -14  -15   18 o  242.954   7.8769  681.310   43.813   0.0000   0.0000  681.310   43.813  ?   ?   242.954   7.8769 0.000000 7.876878 
1 1 1  -14  -15   19 o  101.609   7.0671  119.546   16.359   0.0000   0.0000  119.546   16.359  ?   ?   101.609   7.0671 0.000000 7.067105 
1 1 1  -14  -15   20 o  134.867   7.2114  210.373   22.215   0.0000   0.0000  210.373   22.215  ?   ?   134.867   7.2114 0.000000 7.211377 
1 1 1  -14  -15   21 o  228.071   8.1044  602.092   42.306   0.0000   0.0000  602.092   42.306  ?   ?   228.071   8.1044 0.000000 8.104398 
1 1 1  -14  -15   23 o  183.892   12.359  398.754   51.800   0.0000   0.0000  398.754   51.800  ?   ?   183.892   12.359 0.000000 12.35937 
1 1 1  -14  -15   24 o   91.077   7.1704   96.545   14.850   0.0000   0.0000   96.545   14.850  ?   ?    91.077   7.1704 0.000000 7.170419 
1 1 1  -14  -15   25 o  112.720   7.0486  147.682   18.123   0.0000   0.0000  147.682   18.123  ?   ?   112.720   7.0486 0.000000 7.048553 
1 1 1  -14  -15   26 o  163.701   9.6484  315.260   36.048   0.0000   0.0000  315.260   36.048  ?   ?   163.701   9.6484 0.000000 9.648401 
1 1 1  -14  -15   27 o  119.141   9.7437  168.428   26.380   0.0000   0.0000  168.428   26.380  ?   ?   119.141   9.7437 0.000000 9.743749 
1 1 1  -14  -15   28 o  157.651   7.6210  291.846   27.461   0.0000   0.0000  291.846   27.461  ?   ?   157.651   7.6210 0.000000 7.621027 
1 1 1  -14  -15   29 o  111.741   7.7663  147.845   19.770   0.0000   0.0000  147.845   19.770  ?   ?   111.741   7.7663 0.000000 7.766307 
1 1 1  -14  -15   30 o   86.300   8.2983   89.437   16.215   0.0000   0.0000   89.437   16.215  ?   ?    86.300   8.2983 0.000000 8.298329 
1 1 1  -14  -15   31 o   29.333   10.959   8.8064   9.9069   0.0000   0.0000   8.8064   9.9069  ?   ?    29.333   10.959 0.000000 10.95902 
1 1 1  -14  -15   32 o  100.671   8.0089  122.799   18.331   0.0000   0.0000  122.799   18.331  ?   ?   100.671   8.0089 0.000000 8.008947 
1 1 1  -14  -15   33 f   33.802   11.031   14.584   9.8228   0.0000   0.0000   14.584   9.8228  ?   ?    33.802   11.031 0.000000 11.03083 
1 1 1  -14  -15   34 o   52.728   19.827   48.837   32.534   0.0000   0.0000   48.837   32.534  ?   ?    52.728   19.827 0.000000 19.82654 
1 1 1  -14  -15   35 o   82.378   8.3804   85.130   15.606   0.0000   0.0000   85.130   15.606  ?   ?    82.378   8.3804 0.000000 8.380378 
1 1 1  -14  -15   37 o   34.625   11.127   16.945   10.018   0.0000   0.0000   16.945   10.018  ?   ?    34.625   11.127 0.000000 11.12742 
1 1 1  -14  -15   38 o   19.258   8.5833  -0.8900   7.6728   0.0000   0.0000  -0.8900   7.6728  ?   ?    19.258   8.5833 0.000000 8.583310 
1 1 1  -14  -14    1 o  452.457   16.455  2356.04  170.396  2356.04  170.396   0.0000   0.0000  452.457   16.455  ?   ?  0.000000 16.45539 
1 1 1  -14  -14    2 o  792.853   26.471  7267.06  480.457  7267.06  480.457   0.0000   0.0000  792.853   26.471  ?   ?  0.000000 26.47109 
1 1 1  -14  -14    3 o  555.224   13.680  3540.99  174.126  3410.97  244.444  3674.93  248.099  543.976   19.634  564.727   19.192 -20.75110 27.45604 
1 1 1  -14  -14    4 o  596.056   14.572  4082.96  199.113  4103.71  279.676  4061.64  283.540  596.464   20.484  593.323   20.879 3.140930 29.24913 
1 1 1  -14  -14    5 o  739.239   17.791  6290.73  301.504   0.0000   0.0000  6290.73  301.504  ?   ?   739.239   17.791 0.000000 17.79138 
1 1 1  -14  -14    6 o  166.005   7.0851  316.688   26.901   0.0000   0.0000  316.688   26.901  ?   ?   166.005   7.0851 0.000000 7.085125 
1 1 1  -14  -14    7 o  484.250   12.131  2696.39  134.561   0.0000   0.0000  2696.39  134.561  ?   ?   484.250   12.131 0.000000 12.13093 
1 1 1  -14  -14    8 o  410.937   10.824  1941.55  101.875   0.0000   0.0000  1941.55  101.875  ?   ?   410.937   10.824 0.000000 10.82356 
1 1 1  -14  -14    9 o  202.849   7.6703  472.994   35.604   0.0000   0.0000  472.994   35.604  ?   ?   202.849   7.6703 0.000000 7.670280 
1 1 1  -14  -14   10 o  442.738   16.775  2268.44  169.954   0.0000   0.0000  2268.44  169.954  ?   ?   442.738   16.775 0.000000 16.77532 
1 1 1  -14  -14   11 o  437.315   16.675  2216.32  166.867   0.0000   0.0000  2216.32  166.867  ?   ?   437.315   16.675 0.000000 16.67530 
1 1 1  -14  -14   12 o  181.674   7.2326  379.717   30.062   0.0000   0.0000  379.717   30.062  ?   ?   181.674   7.2326 0.000000 7.232605 
1 1 1  -14  -14   13 o  276.329   8.6949  879.202   55.011   0.0000   0.0000  879.202   55.011  ?   ?   276.329   8.6949 0.000000 8.694860 
1 1 1  -14  -14   14 o  189.164   7.1871  411.885   31.110   0.0000   0.0000  411.885   31.110  ?   ?   189.164   7.1871 0.000000 7.187108 
1 1 1  -14  -14   16 o  180.931   9.5984  378.642   39.669   0.0000   0.0000  378.642   39.669  ?   ?   180.931   9.5984 0.000000 9.598375 
1 1 1  -14  -14   17 o  247.739   10.904  711.312   61.776   0.0000   0.0000  711.312   61.776  ?   ?   247.739   10.904 0.000000 10.90417 
1 1 1  -14  -14   18 o  181.447   7.3973  379.836   30.705   0.0000   0.0000  379.836   30.705  ?   ?   181.447   7.3973 0.000000 7.397336 
1 1 1  -14  -14   19 o  197.128   7.4152  448.515   33.450   0.0000   0.0000  448.515   33.450  ?   ?   197.128   7.4152 0.000000 7.415204 
1 1 1  -14  -14   20 o   67.713   7.6272   53.554   11.634   0.0000   0.0000   53.554   11.634  ?   ?    67.713   7.6272 0.000000 7.627248 
1 1 1  -14  -14   21 o   86.961   6.9104   87.731   13.663   0.0000   0.0000   87.731   13.663  ?   ?    86.961   6.9104 0.000000 6.910361 
1 1 1  -14  -14   22 o  187.907   7.4401  408.348   31.986   0.0000   0.0000  408.348   31.986  ?   ?   187.907   7.4401 0.000000 7.440079 
1 1 1  -14  -14   23 o   34.917   14.851   1.1699   20.793   0.0000   0.0000   1.1699   20.793  ?   ?    34.917   14.851 0.000000 14.85108 
1 1 1  -14  -14   24 o  132.122   12.541  207.147   37.531   0.0000   0.0000  207.147   37.531  ?   ?   132.122   12.541 0.000000 12.54139 
1 1 1  -14  -14   25 o   45.404   9.2096   24.847   9.2577   0.0000   0.0000   24.847   9.2577  ?   ?    45.404   9.2096 0.000000 9.209610 
1 1 1  -14  -14   26 o  110.781   8.5576  143.845   21.565   0.0000   0.0000  143.845   21.565  ?   ?   110.781   8.5576 0.000000 8.557642 
1 1 1  -14  -14   27 o   40.376   12.720   19.456   13.146   0.0000   0.0000   19.456   13.146  ?   ?    40.376   12.720 0.000000 12.72031 
1 1 1  -14  -14   28 o   80.917   9.9253   78.662   18.026   0.0000   0.0000   78.662   18.026  ?   ?    80.917   9.9253 0.000000 9.925302 
1 1 1  -14  -14   29 o  225.549   8.3249  601.589   42.971   0.0000   0.0000  601.589   42.971  ?   ?   225.549   8.3249 0.000000 8.324940 
1 1 1  -14  -14   30 o   49.266   10.363   30.360   11.332   0.0000   0.0000   30.360   11.332  ?   ?    49.266   10.363 0.000000 10.36263 
1 1 1  -14  -14   31 o   69.507   8.9214   58.960   13.888   0.0000   0.0000   58.960   13.888  ?   ?    69.507   8.9214 0.000000 8.921422 
1 1 1  -14  -14   32 o   68.503   9.1529   57.961   14.014   0.0000   0.0000   57.961   14.014  ?   ?    68.503   9.1529 0.000000 9.152948 
1 1 1  -14  -14   33 f   47.897   10.900   30.028   11.698   0.0000   0.0000   30.028   11.698  ?   ?    47.897   10.900 0.000000 10.89957 
1 1 1  -14  -14   34 o   51.209   18.729   42.774   28.667   0.0000   0.0000   42.774   28.667  ?   ?    51.209   18.729 0.000000 18.72938 
1 1 1  -14  -14   35 o   40.265   16.900   19.955   26.346   0.0000   0.0000   19.955   26.346  ?   ?    40.265   16.900 0.000000 16.89986 
1 1 1  -14  -14   36 o   36.226   11.345   18.001   10.472   0.0000   0.0000   18.001   10.472  ?   ?    36.226   11.345 0.000000 11.34481 
1 1 1  -14  -14   37 o   49.513   10.207   33.370   11.200   0.0000   0.0000   33.370   11.200  ?   ?    49.513   10.207 0.000000 10.20700 
1 1 1  -14  -14   38 o   32.695   10.936   14.958   9.6354   0.0000   0.0000   14.958   9.6354  ?   ?    32.695   10.936 0.000000 10.93575 
1 1 1  -14  -13    1 o  627.084   21.482  4532.09  308.355  4532.09  308.355   0.0000   0.0000  627.084   21.482  ?   ?  0.000000 21.48165 
1 1 1  -14  -13    2 o  173.375   9.9403  346.008   39.342  346.008   39.342   0.0000   0.0000  173.375   9.9403  ?   ?  0.000000 9.940281 
1 1 1  -14  -13    3 o  1238.16   40.566 17891.16  1149.88 17891.16  1149.88   0.0000   0.0000  1238.16   40.566  ?   ?  0.000000 40.56599 
1 1 1  -14  -13    4 o  624.281   15.174  4478.60  217.163  4598.19  305.370  4356.23  308.891  631.458   21.125  614.449   21.964 17.00867 30.47453 
1 1 1  -14  -13    5 o  450.249   11.736  2329.15  121.033  2439.85  169.381  2213.65  173.008  460.364   16.074  438.330   17.251 22.03421 23.57925 
1 1 1  -14  -13    6 o  378.283   10.301  1643.81   89.243   0.0000   0.0000  1643.81   89.243  ?   ?   378.283   10.301 0.000000 10.30063 
1 1 1  -14  -13    7 o  393.591   10.384  1779.83   93.608   0.0000   0.0000  1779.83   93.608  ?   ?   393.591   10.384 0.000000 10.38365 
1 1 1  -14  -13    8 o  327.528   9.5472  1232.65   71.608   0.0000   0.0000  1232.65   71.608  ?   ?   327.528   9.5472 0.000000 9.547199 
1 1 1  -14  -13    9 o  579.916   13.932  3870.78  185.216   0.0000   0.0000  3870.78  185.216  ?   ?   579.916   13.932 0.000000 13.93205 
1 1 1  -14  -13   10 o  618.105   14.943  4404.58  211.735   0.0000   0.0000  4404.58  211.735  ?   ?   618.105   14.943 0.000000 14.94275 
1 1 1  -14  -13   11 o  354.482   14.528  1452.14  117.811   0.0000   0.0000  1452.14  117.811  ?   ?   354.482   14.528 0.000000 14.52826 
1 1 1  -14  -13   12 o  538.671   19.520  3376.80  240.655   0.0000   0.0000  3376.80  240.655  ?   ?   538.671   19.520 0.000000 19.52049 
1 1 1  -14  -13   13 o  298.205   8.8078  1023.59   60.146   0.0000   0.0000  1023.59   60.146  ?   ?   298.205   8.8078 0.000000 8.807763 
1 1 1  -14  -13   15 o  131.351   7.0768  198.894   21.231   0.0000   0.0000  198.894   21.231  ?   ?   131.351   7.0768 0.000000 7.076850 
1 1 1  -14  -13   16 o  296.787   8.9808  1015.75   61.032   0.0000   0.0000  1015.75   61.032  ?   ?   296.787   8.9808 0.000000 8.980816 
1 1 1  -14  -13   17 f  132.120   8.8207  202.077   26.563   0.0000   0.0000  202.077   26.563  ?   ?   132.120   8.8207 0.000000 8.820695 
1 1 1  -14  -13   18 o   90.844   7.1659   95.581   14.803   0.0000   0.0000   95.581   14.803  ?   ?    90.844   7.1659 0.000000 7.165933 
1 1 1  -14  -13   19 o  138.189   7.0230  220.459   22.175   0.0000   0.0000  220.459   22.175  ?   ?   138.189   7.0230 0.000000 7.022999 
1 1 1  -14  -13   20 o  166.034   7.3284  318.387   27.825   0.0000   0.0000  318.387   27.825  ?   ?   166.034   7.3284 0.000000 7.328407 
1 1 1  -14  -13   21 o   53.057   8.1508   33.253   9.5973   0.0000   0.0000   33.253   9.5973  ?   ?    53.057   8.1508 0.000000 8.150798 
1 1 1  -14  -13   22 o  295.738   8.7140  1013.02   59.014   0.0000   0.0000  1013.02   59.014  ?   ?   295.738   8.7140 0.000000 8.714033 
1 1 1  -14  -13   23 o   69.637   8.7114   57.022   13.603   0.0000   0.0000   57.022   13.603  ?   ?    69.637   8.7114 0.000000 8.711353 
1 1 1  -14  -13   24 o   85.144   14.413   87.971   27.131   0.0000   0.0000   87.971   27.131  ?   ?    85.144   14.413 0.000000 14.41348 
1 1 1  -14  -13   25 o  149.304   12.487  264.304   42.348   0.0000   0.0000  264.304   42.348  ?   ?   149.304   12.487 0.000000 12.48675 
1 1 1  -14  -13   26 o  153.449   7.2623  273.538   25.474   0.0000   0.0000  273.538   25.474  ?   ?   153.449   7.2623 0.000000 7.262292 
1 1 1  -14  -13   27 f  110.939   7.1216  143.491   18.016   0.0000   0.0000  143.491   18.016  ?   ?   110.939   7.1216 0.000000 7.121566 
1 1 1  -14  -13   28 o  122.697   7.9235  176.756   22.168   0.0000   0.0000  176.756   22.168  ?   ?   122.697   7.9235 0.000000 7.923473 
1 1 1  -14  -13   29 o  109.119   9.2895  142.190   23.017   0.0000   0.0000  142.190   23.017  ?   ?   109.119   9.2895 0.000000 9.289452 
1 1 1  -14  -13   30 o   18.693   9.2346 -30.3748   14.428   0.0000   0.0000 -30.3748   14.428  ?   ?    18.693   9.2346 0.000000 9.234553 
1 1 1  -14  -13   31 o   28.528   12.761  -3.9575   17.120   0.0000   0.0000  -3.9575   17.120  ?   ?    28.528   12.761 0.000000 12.76075 
1 1 1  -14  -13   32 o   32.264   11.261   12.167   10.240   0.0000   0.0000   12.167   10.240  ?   ?    32.264   11.261 0.000000 11.26096 
1 1 1  -14  -13   33 o  100.729   7.9889  123.179   18.297   0.0000   0.0000  123.179   18.297  ?   ?   100.729   7.9889 0.000000 7.988903 
1 1 1  -14  -13   34 f   47.569   10.165   29.427   10.748   0.0000   0.0000   29.427   10.748  ?   ?    47.569   10.165 0.000000 10.16460 
1 1 1  -14  -13   36 o   32.119   14.608   0.0004   23.542   0.0000   0.0000   0.0004   23.542  ?   ?    32.119   14.608 0.000000 14.60840 
1 1 1  -14  -13   37 o   26.479   10.200   7.6192   8.7417   0.0000   0.0000   7.6192   8.7417  ?   ?    26.479   10.200 0.000000 10.19991 
1 1 1  -14  -13   38 o   49.006   9.9416   32.684   10.786   0.0000   0.0000   32.684   10.786  ?   ?    49.006   9.9416 0.000000 9.941587 
1 1 1  -14  -12    1 o  516.619   12.957  3065.64  153.332  2969.02  215.710  3164.33  217.996  507.842   18.560  524.348   18.163 -16.50613 25.96840 
1 1 1  -14  -12    2 o  427.016   15.807  2097.69  154.468  2097.69  154.468   0.0000   0.0000  427.016   15.807  ?   ?  0.000000 15.80682 
1 1 1  -14  -12    3 o  318.220   12.957  1164.51   94.322  1164.51   94.322   0.0000   0.0000  318.220   12.957  ?   ?  0.000000 12.95674 
1 1 1  -14  -12    4 o  280.483   12.091  904.770   77.565  904.770   77.565   0.0000   0.0000  280.483   12.091  ?   ?  0.000000 12.09149 
1 1 1  -14  -12    5 o  734.826   17.378  6210.08  292.733  5945.31  412.153  6479.63  415.845  717.255   25.105  749.031   24.250 -31.77637 34.90406 
1 1 1  -14  -12    6 o  213.562   7.7574  523.854   37.916  537.216   52.412  509.183   54.918  216.081   10.613  210.288   11.435 5.793289 15.60116 
1 1 1  -14  -12    7 o  379.690   10.368  1656.15   90.164  1617.72  125.606  1697.01  129.505  374.835   14.646  383.914   14.742 -9.078491 20.78045 
1 1 1  -14  -12    8 o  1161.51   26.829 15642.19  714.361   0.0000   0.0000 15642.19  714.361  ?   ?   1161.51   26.829 0.000000 26.82850 
1 1 1  -14  -12    9 o  607.118   14.896  4242.69  207.325   0.0000   0.0000  4242.69  207.325  ?   ?   607.118   14.896 0.000000 14.89634 
1 1 1  -14  -12   10 o  905.401   21.114  9493.29  438.236   0.0000   0.0000  9493.29  438.236  ?   ?   905.401   21.114 0.000000 21.11385 
1 1 1  -14  -12   11 o  508.149   12.726  2975.01  148.126   0.0000   0.0000  2975.01  148.126  ?   ?   508.149   12.726 0.000000 12.72576 
1 1 1  -14  -12   12 o  208.168   11.597  500.472   55.126   0.0000   0.0000  500.472   55.126  ?   ?   208.168   11.597 0.000000 11.59736 
1 1 1  -14  -12   14 o  244.914   8.0905  690.351   45.362   0.0000   0.0000  690.351   45.362  ?   ?   244.914   8.0905 0.000000 8.090467 
1 1 1  -14  -12   15 o  234.285   7.8813  631.934   42.269   0.0000   0.0000  631.934   42.269  ?   ?   234.285   7.8813 0.000000 7.881264 
1 1 1  -14  -12   16 o  379.707   10.530  1664.86   91.567   0.0000   0.0000  1664.86   91.567  ?   ?   379.707   10.530 0.000000 10.52961 
1 1 1  -14  -12   17 o  188.638   9.7217  411.544   41.899   0.0000   0.0000  411.544   41.899  ?   ?   188.638   9.7217 0.000000 9.721681 
1 1 1  -14  -12   18 o  247.691   10.860  710.970   61.514   0.0000   0.0000  710.970   61.514  ?   ?   247.691   10.860 0.000000 10.85987 
1 1 1  -14  -12   19 o  165.551   7.1670  316.159   27.136   0.0000   0.0000  316.159   27.136  ?   ?   165.551   7.1670 0.000000 7.166983 
1 1 1  -14  -12   20 o  111.746   6.8839  144.345   17.549   0.0000   0.0000  144.345   17.549  ?   ?   111.746   6.8839 0.000000 6.883940 
1 1 1  -14  -12   21 o  106.931   6.8510  132.273   16.706   0.0000   0.0000  132.273   16.706  ?   ?   106.931   6.8510 0.000000 6.851008 
1 1 1  -14  -12   23 o  220.245   7.6920  561.071   38.777   0.0000   0.0000  561.071   38.777  ?   ?   220.245   7.6920 0.000000 7.691991 
1 1 1  -14  -12   24 o  197.677   7.5692  452.411   34.237   0.0000   0.0000  452.411   34.237  ?   ?   197.677   7.5692 0.000000 7.569182 
1 1 1  -14  -12   25 o  152.891   12.623  276.884   43.849   0.0000   0.0000  276.884   43.849  ?   ?   152.891   12.623 0.000000 12.62315 
1 1 1  -14  -12   27 o   82.490   7.2221   79.557   13.520   0.0000   0.0000   79.557   13.520  ?   ?    82.490   7.2221 0.000000 7.222053 
1 1 1  -14  -12   28 o  212.598   7.6188  527.801   37.072   0.0000   0.0000  527.801   37.072  ?   ?   212.598   7.6188 0.000000 7.618821 
1 1 1  -14  -12   29 o  149.161   7.3899  260.934   25.191   0.0000   0.0000  260.934   25.191  ?   ?   149.161   7.3899 0.000000 7.389886 
1 1 1  -14  -12   30 o   69.965   10.218   59.843   15.905   0.0000   0.0000   59.843   15.905  ?   ?    69.965   10.218 0.000000 10.21786 
1 1 1  -14  -12   31 o   31.845   13.848   0.7806   18.859   0.0000   0.0000   0.7806   18.859  ?   ?    31.845   13.848 0.000000 13.84818 
1 1 1  -14  -12   32 o   63.333   8.6725   49.014   12.261   0.0000   0.0000   49.014   12.261  ?   ?    63.333   8.6725 0.000000 8.672520 
1 1 1  -14  -12   33 o  103.189   7.6668  128.343   18.007   0.0000   0.0000  128.343   18.007  ?   ?   103.189   7.6668 0.000000 7.666792 
1 1 1  -14  -12   35 o   25.417   9.6431   6.5546   7.7360   0.0000   0.0000   6.5546   7.7360  ?   ?    25.417   9.6431 0.000000 9.643126 
1 1 1  -14  -12   36 o   75.430   19.379   96.691   33.686   0.0000   0.0000   96.691   33.686  ?   ?    75.430   19.379 0.000000 19.37857 
1 1 1  -14  -12   37 o   28.031   13.021  -6.0607   20.128   0.0000   0.0000  -6.0607   20.128  ?   ?    28.031   13.021 0.000000 13.02137 
1 1 1  -14  -12   38 o   57.339   9.2383   43.324   11.731   0.0000   0.0000   43.324   11.731  ?   ?    57.339   9.2383 0.000000 9.238308 
1 1 1  -14  -12   39 o   38.290   11.636   21.230   11.115   0.0000   0.0000   21.230   11.115  ?   ?    38.290   11.636 0.000000 11.63582 
1 1 1  -14  -11    1 o  257.976   8.2920  764.054   48.975  784.701   68.660  742.667   69.878  261.252   11.492  254.107   12.030 7.145416 16.63707 
1 1 1  -14  -11    2 o  759.371   17.976  6628.06  312.936  6750.36  441.572  6504.67  443.551  764.908   25.217  750.726   25.811 14.18170 36.08461 
1 1 1  -14  -11    3 o  487.469   17.482  2734.74  195.040  2734.74  195.040   0.0000   0.0000  487.469   17.482  ?   ?  0.000000 17.48158 
1 1 1  -14  -11    4 o  1618.29   53.101 30862.70  1967.29 30862.70  1967.29   0.0000   0.0000  1618.29   53.101  ?   ?  0.000000 53.10084 
1 1 1  -14  -11    5 o  379.236   14.509  1654.48  125.910  1654.48  125.910   0.0000   0.0000  379.236   14.509  ?   ?  0.000000 14.50950 
1 1 1  -14  -11    6 o  759.042   17.898  6627.95  311.435  6356.72  438.621  6903.71  442.274  741.453   25.845  772.946   24.993 -31.49384 35.95255 
1 1 1  -14  -11    7 o  982.495   22.770 11137.83  512.854 10960.48  723.335 11317.11  727.252  970.790   32.548  986.626   32.197 -15.83636 45.78257 
1 1 1  -14  -11    8 o  214.796   7.8437  530.013   38.558  530.977   52.997  528.929   56.202  214.778   10.798  214.304   11.482 0.4745483 15.76192 
1 1 1  -14  -11    9 o  421.865   10.773  2045.32  104.103   0.0000   0.0000  2045.32  104.103  ?   ?   421.865   10.773 0.000000 10.77323 
1 1 1  -14  -11   10 o  152.035   7.0778  265.797   24.601   0.0000   0.0000  265.797   24.601  ?   ?   152.035   7.0778 0.000000 7.077815 
1 1 1  -14  -11   11 o  491.341   12.491  2779.98  140.583   0.0000   0.0000  2779.98  140.583  ?   ?   491.341   12.491 0.000000 12.49114 
1 1 1  -14  -11   12 o  151.862   11.050  266.722   38.205   0.0000   0.0000  266.722   38.205  ?   ?   151.862   11.050 0.000000 11.04978 
1 1 1  -14  -11   13 o  156.992   11.106  285.177   39.714   0.0000   0.0000  285.177   39.714  ?   ?   156.992   11.106 0.000000 11.10650 
1 1 1  -14  -11   14 o  206.612   11.642  493.683   54.917   0.0000   0.0000  493.683   54.917  ?   ?   206.612   11.642 0.000000 11.64167 
1 1 1  -14  -11   15 f  339.010   9.7330  1324.60   75.563   0.0000   0.0000  1324.60   75.563  ?   ?   339.010   9.7330 0.000000 9.732986 
1 1 1  -14  -11   16 o  379.812   10.714  1665.58   93.193   0.0000   0.0000  1665.58   93.193  ?   ?   379.812   10.714 0.000000 10.71393 
1 1 1  -14  -11   17 o  243.891   7.9898  685.306   44.611   0.0000   0.0000  685.306   44.611  ?   ?   243.891   7.9898 0.000000 7.989813 
1 1 1  -14  -11   18 o  188.514   9.7225  411.205   41.875   0.0000   0.0000  411.205   41.875  ?   ?   188.514   9.7225 0.000000 9.722490 
1 1 1  -14  -11   19 o  211.849   10.043  519.898   48.634   0.0000   0.0000  519.898   48.634  ?   ?   211.849   10.043 0.000000 10.04266 
1 1 1  -14  -11   20 o  231.005   7.8344  615.918   41.428   0.0000   0.0000  615.918   41.428  ?   ?   231.005   7.8344 0.000000 7.834430 
1 1 1  -14  -11   21 o  146.120   6.9755  246.533   23.298   0.0000   0.0000  246.533   23.298  ?   ?   146.120   6.9755 0.000000 6.975457 
1 1 1  -14  -11   22 o  331.151   9.4816  1271.01   71.905   0.0000   0.0000  1271.01   71.905  ?   ?   331.151   9.4816 0.000000 9.481634 
1 1 1  -14  -11   23 o  425.676   11.140  2111.02  108.620   0.0000   0.0000  2111.02  108.620  ?   ?   425.676   11.140 0.000000 11.14049 
1 1 1  -14  -11   24 o  106.866   8.4329  133.027   20.492   0.0000   0.0000  133.027   20.492  ?   ?   106.866   8.4329 0.000000 8.432899 
1 1 1  -14  -11   25 o  169.544   7.1821  332.812   27.852   0.0000   0.0000  332.812   27.852  ?   ?   169.544   7.1821 0.000000 7.182118 
1 1 1  -14  -11   26 o  108.100   13.554  140.480   32.853   0.0000   0.0000  140.480   32.853  ?   ?   108.100   13.554 0.000000 13.55447 
1 1 1  -14  -11   27 o  200.408   13.019  479.845   59.488   0.0000   0.0000  479.845   59.488  ?   ?   200.408   13.019 0.000000 13.01889 
1 1 1  -14  -11   28 o  174.291   7.3351  354.097   29.242   0.0000   0.0000  354.097   29.242  ?   ?   174.291   7.3351 0.000000 7.335073 
1 1 1  -14  -11   29 o  102.724   8.4604  124.819   19.747   0.0000   0.0000  124.819   19.747  ?   ?   102.724   8.4604 0.000000 8.460416 
1 1 1  -14  -11   30 o  104.805   7.5114  129.601   17.927   0.0000   0.0000  129.601   17.927  ?   ?   104.805   7.5114 0.000000 7.511351 
1 1 1  -14  -11   31 o   53.906   11.254   36.658   13.458   0.0000   0.0000   36.658   13.458  ?   ?    53.906   11.254 0.000000 11.25447 
1 1 1  -14  -11   32 o   66.312   8.6787   53.544   12.877   0.0000   0.0000   53.544   12.877  ?   ?    66.312   8.6787 0.000000 8.678687 
1 1 1  -14  -11   33 o   86.827   16.043  104.689   30.757   0.0000   0.0000  104.689   30.757  ?   ?    86.827   16.043 0.000000 16.04307 
1 1 1  -14  -11   34 o   87.646   7.9232   93.561   15.748   0.0000   0.0000   93.561   15.748  ?   ?    87.646   7.9232 0.000000 7.923199 
1 1 1  -14  -11   35 o   21.968   9.2586   1.8420   7.9594   0.0000   0.0000   1.8420   7.9594  ?   ?    21.968   9.2586 0.000000 9.258624 
1 1 1  -14  -11   36 o   43.978   10.140   25.497   10.014   0.0000   0.0000   25.497   10.014  ?   ?    43.978   10.140 0.000000 10.13987 
1 1 1  -14  -11   38 o   69.492   18.887   88.093   30.868   0.0000   0.0000   88.093   30.868  ?   ?    69.492   18.887 0.000000 18.88674 
1 1 1  -14  -11   39 o   44.551   11.393   28.243   11.680   0.0000   0.0000   28.243   11.680  ?   ?    44.551   11.393 0.000000 11.39267 
1 1 1  -14  -10    1 o  590.486   14.440  4003.25  195.468  4082.58  275.868  3923.28  277.001  595.489   20.238  583.677   20.735 11.81152 28.97405 
1 1 1  -14  -10    2 o  885.533   20.650  9019.86  419.200  9009.94  592.019  9029.83  593.661  883.013   29.287  883.975   29.336 -0.9628906 41.45255 
1 1 1  -14  -10    3 o  515.100   12.920  3047.51  152.440  2871.49  214.527  3227.05  216.656  499.414   18.771  529.578   17.872 -30.16409 25.91827 
1 1 1  -14  -10    4 o  378.834   14.553  1650.58  126.154  1650.58  126.154   0.0000   0.0000  378.834   14.553  ?   ?  0.000000 14.55336 
1 1 1  -14  -10    5 o  303.282   12.630  1057.75   87.621  1057.75   87.621   0.0000   0.0000  303.282   12.630  ?   ?  0.000000 12.63036 
1 1 1  -14  -10    6 o  747.492   25.110  6454.26  429.664  6454.26  429.664   0.0000   0.0000  747.492   25.110  ?   ?  0.000000 25.10963 
1 1 1  -14  -10    7 o  278.801   8.6895  892.622   55.470  884.376   76.960  901.537   80.022  277.263   12.137  279.915   12.502 -2.651489 17.42466 
1 1 1  -14  -10    8 o  942.940   21.892 10257.35  473.232  9974.10  667.306 10543.94  671.213  926.150   31.476  952.563   30.778 -26.41357 44.02269 
1 1 1  -14  -10    9 o  871.103   20.399  8754.78  407.368  8669.42  574.086  8841.36  578.146  863.497   29.043  872.062   28.960 -8.565247 41.01386 
1 1 1  -14  -10   10 o  409.069   10.937  1923.80  102.471   0.0000   0.0000  1923.80  102.471  ?   ?   409.069   10.937 0.000000 10.93694 
1 1 1  -14  -10   11 o  696.917   24.036  5649.01  383.427   0.0000   0.0000  5649.01  383.427  ?   ?   696.917   24.036 0.000000 24.03551 
1 1 1  -14  -10   12 o   92.121   8.6887   98.342   18.132   0.0000   0.0000   98.342   18.132  ?   ?    92.121   8.6887 0.000000 8.688716 
1 1 1  -14  -10   13 o  118.438   6.8918  161.591   18.631   0.0000   0.0000  161.591   18.631  ?   ?   118.438   6.8918 0.000000 6.891822 
1 1 1  -14  -10   14 o  231.392   11.981  618.882   63.338   0.0000   0.0000  618.882   63.338  ?   ?   231.392   11.981 0.000000 11.98112 
1 1 1  -14  -10   15 o  552.435   20.041  3568.09  253.384   0.0000   0.0000  3568.09  253.384  ?   ?   552.435   20.041 0.000000 20.04100 
1 1 1  -14  -10   16 o  225.573   8.0051  585.971   41.330   0.0000   0.0000  585.971   41.330  ?   ?   225.573   8.0051 0.000000 8.005053 
1 1 1  -14  -10   17 o   85.638   7.2217   84.920   14.046   0.0000   0.0000   84.920   14.046  ?   ?    85.638   7.2217 0.000000 7.221742 
1 1 1  -14  -10   18 o  287.012   8.7847  950.086   57.732   0.0000   0.0000  950.086   57.732  ?   ?   287.012   8.7847 0.000000 8.784723 
1 1 1  -14  -10   19 o  236.748   10.590  649.438   57.329   0.0000   0.0000  649.438   57.329  ?   ?   236.748   10.590 0.000000 10.58983 
1 1 1  -14  -10   20 o  153.792   8.9706  273.985   31.489   0.0000   0.0000  273.985   31.489  ?   ?   153.792   8.9706 0.000000 8.970582 
1 1 1  -14  -10   21 o  288.425   8.8367  961.896   58.360   0.0000   0.0000  961.896   58.360  ?   ?   288.425   8.8367 0.000000 8.836737 
1 1 1  -14  -10   22 o  169.198   7.1340  330.563   27.609   0.0000   0.0000  330.563   27.609  ?   ?   169.198   7.1340 0.000000 7.134037 
1 1 1  -14  -10   23 o  272.676   8.5180  860.518   53.180   0.0000   0.0000  860.518   53.180  ?   ?   272.676   8.5180 0.000000 8.517993 
1 1 1  -14  -10   24 o  119.993   6.8482  166.620   18.760   0.0000   0.0000  166.620   18.760  ?   ?   119.993   6.8482 0.000000 6.848240 
1 1 1  -14  -10   25 o  116.858   6.9600  158.243   18.561   0.0000   0.0000  158.243   18.561  ?   ?   116.858   6.9600 0.000000 6.959988 
1 1 1  -14  -10   26 o  131.999   6.9973  202.003   21.098   0.0000   0.0000  202.003   21.098  ?   ?   131.999   6.9973 0.000000 6.997297 
1 1 1  -14  -10   27 o   25.158   11.549 -10.2716   15.166   0.0000   0.0000 -10.2716   15.166  ?   ?    25.158   11.549 0.000000 11.54866 
1 1 1  -14  -10   28 o   47.025   15.725   26.082   19.922   0.0000   0.0000   26.082   19.922  ?   ?    47.025   15.725 0.000000 15.72467 
1 1 1  -14  -10   29 o   98.075   7.0211  112.632   15.681   0.0000   0.0000  112.632   15.681  ?   ?    98.075   7.0211 0.000000 7.021131 
1 1 1  -14  -10   30 o   37.475   10.983   17.271   10.043   0.0000   0.0000   17.271   10.043  ?   ?    37.475   10.983 0.000000 10.98331 
1 1 1  -14  -10   31 o  137.362   9.2497  226.492   28.957   0.0000   0.0000  226.492   28.957  ?   ?   137.362   9.2497 0.000000 9.249678 
1 1 1  -14  -10   32 o   74.018   9.7009   67.254   16.065   0.0000   0.0000   67.254   16.065  ?   ?    74.018   9.7009 0.000000 9.700883 
1 1 1  -14  -10   33 o  120.182   9.1752  176.328   25.088   0.0000   0.0000  176.328   25.088  ?   ?   120.182   9.1752 0.000000 9.175212 
1 1 1  -14  -10   34 f   96.934   7.5956  113.520   16.744   0.0000   0.0000  113.520   16.744  ?   ?    96.934   7.5956 0.000000 7.595627 
1 1 1  -14  -10   35 o   19.161   8.2679   0.1010   6.6176   0.0000   0.0000   0.1010   6.6176  ?   ?    19.161   8.2679 0.000000 8.267903 
1 1 1  -14  -10   36 o   92.757   7.5746  105.182   15.967   0.0000   0.0000  105.182   15.967  ?   ?    92.757   7.5746 0.000000 7.574594 
1 1 1  -14  -10   37 f   82.452   8.5259   85.648   15.883   0.0000   0.0000   85.648   15.883  ?   ?    82.452   8.5259 0.000000 8.525928 
1 1 1  -14  -10   38 o   67.721   17.705   78.500   27.791   0.0000   0.0000   78.500   27.791  ?   ?    67.721   17.705 0.000000 17.70509 
1 1 1  -14  -10   39 o   38.990   15.644   22.682   21.308   0.0000   0.0000   22.682   21.308  ?   ?    38.990   15.644 0.000000 15.64396 
1 1 1  -14   -9    1 o  538.246   13.384  3325.35  165.148  3442.47  233.064  3207.25  234.047  546.972   18.614  527.846   19.375 19.12592 26.86760 
1 1 1  -14   -9    2 o  417.941   11.054  2005.48  105.813  2038.27  149.141  1972.25  150.149  421.013   15.479  414.096   15.846 6.916168 22.15178 
1 1 1  -14   -9    3 o  1041.21   24.010 12485.01  573.103 12205.38  809.690 12765.75  811.293  1026.38   34.461  1049.93   33.751 -23.54956 48.23570 
1 1 1  -14   -9    4 o  661.853   15.917  5031.98  241.506  5025.83  340.642  5038.20  342.446  660.348   22.535  661.146   22.627 -0.7986450 31.93497 
1 1 1  -14   -9    5 f  583.870   20.262  3926.96  270.788  3926.96  270.788   0.0000   0.0000  583.870   20.262  ?   ?  0.000000 20.26154 
1 1 1  -14   -9    6 o  258.808   11.664  770.355   69.024  770.355   69.024   0.0000   0.0000  258.808   11.664  ?   ?  0.000000 11.66389 
1 1 1  -14   -9    7 o  552.091   13.634  3500.94  172.552  3307.60  242.363  3699.69  245.724  535.662   19.771  566.691   18.941 -31.02863 27.37984 
1 1 1  -14   -9    8 o  429.642   11.315  2120.72  111.345  2077.75  155.690  2165.71  159.303  424.770   16.017  433.677   16.051 -8.906769 22.67583 
1 1 1  -14   -9    9 o  409.944   10.937  1931.02  102.690  1858.69  143.450  2007.04  147.067  401.671   15.608  417.444   15.394 -15.77234 21.92284 
1 1 1  -14   -9   10 o  135.676   7.2829  211.801   22.569  205.807   30.504  219.050   33.547  133.504   10.041  137.689   10.712 -4.185104 14.68220 
1 1 1  -14   -9   11 f  463.787   16.666  2483.56  176.907   0.0000   0.0000  2483.56  176.907  ?   ?   463.787   16.666 0.000000 16.66609 
1 1 1  -14   -9   12 o  110.274   6.9131  140.108   17.388   0.0000   0.0000  140.108   17.388  ?   ?   110.274   6.9131 0.000000 6.913119 
1 1 1  -14   -9   13 o  309.396   8.9747  1100.98   63.588   0.0000   0.0000  1100.98   63.588  ?   ?   309.396   8.9747 0.000000 8.974685 
1 1 1  -14   -9   14 o  149.988   11.011  260.423   37.596   0.0000   0.0000  260.423   37.596  ?   ?   149.988   11.011 0.000000 11.01079 
1 1 1  -14   -9   15 o  371.846   15.059  1603.32  128.100   0.0000   0.0000  1603.32  128.100  ?   ?   371.846   15.059 0.000000 15.05868 
1 1 1  -14   -9   16 o   44.244   14.180   22.138   16.278   0.0000   0.0000   22.138   16.278  ?   ?    44.244   14.180 0.000000 14.18045 
1 1 1  -14   -9   17 o  334.225   9.5997  1288.24   73.476   0.0000   0.0000  1288.24   73.476  ?   ?   334.225   9.5997 0.000000 9.599658 
1 1 1  -14   -9   18 o  276.001   8.4850  878.065   53.622   0.0000   0.0000  878.065   53.622  ?   ?   276.001   8.4850 0.000000 8.484994 
1 1 1  -14   -9   19 o  250.562   8.2259  724.077   47.185   0.0000   0.0000  724.077   47.185  ?   ?   250.562   8.2259 0.000000 8.225861 
1 1 1  -14   -9   20 o  284.525   11.732  940.482   76.362   0.0000   0.0000  940.482   76.362  ?   ?   284.525   11.732 0.000000 11.73244 
1 1 1  -14   -9   21 o   43.673   9.5521   22.902   9.2966   0.0000   0.0000   22.902   9.2966  ?   ?    43.673   9.5521 0.000000 9.552055 
1 1 1  -14   -9   22 o   45.641   8.5013   24.820   8.5676   0.0000   0.0000   24.820   8.5676  ?   ?    45.641   8.5013 0.000000 8.501298 
1 1 1  -14   -9   23 o  277.925   8.7264  894.003   55.530   0.0000   0.0000  894.003   55.530  ?   ?   277.925   8.7264 0.000000 8.726437 
1 1 1  -14   -9   24 o  206.270   7.4333  491.814   35.092   0.0000   0.0000  491.814   35.092  ?   ?   206.270   7.4333 0.000000 7.433269 
1 1 1  -14   -9   25 o  120.157   12.949  171.395   35.105   0.0000   0.0000  171.395   35.105  ?   ?   120.157   12.949 0.000000 12.94877 
1 1 1  -14   -9   26 o   64.935   7.6931   49.474   11.230   0.0000   0.0000   49.474   11.230  ?   ?    64.935   7.6931 0.000000 7.693066 
1 1 1  -14   -9   27 o   69.422   7.4067   56.470   11.606   0.0000   0.0000   56.470   11.606  ?   ?    69.422   7.4067 0.000000 7.406749 
1 1 1  -14   -9   28 o   98.058   13.477  117.119   29.495   0.0000   0.0000  117.119   29.495  ?   ?    98.058   13.477 0.000000 13.47740 
1 1 1  -14   -9   29 o   35.185   14.537   6.2088   19.055   0.0000   0.0000   6.2088   19.055  ?   ?    35.185   14.537 0.000000 14.53706 
1 1 1  -14   -9   30 o  100.918   7.0937  119.608   16.307   0.0000   0.0000  119.608   16.307  ?   ?   100.918   7.0937 0.000000 7.093673 
1 1 1  -14   -9   31 o   85.732   7.6736   87.265   14.922   0.0000   0.0000   87.265   14.922  ?   ?    85.732   7.6736 0.000000 7.673592 
1 1 1  -14   -9   33 o   70.208   9.8123   61.111   15.362   0.0000   0.0000   61.111   15.362  ?   ?    70.208   9.8123 0.000000 9.812301 
1 1 1  -14   -9   34 o   84.102   7.7571   85.611   14.787   0.0000   0.0000   85.611   14.787  ?   ?    84.102   7.7571 0.000000 7.757144 
1 1 1  -14   -9   35 o   14.201   6.7331  -6.5527   5.8783   0.0000   0.0000  -6.5527   5.8783  ?   ?    14.201   6.7331 0.000000 6.733148 
1 1 1  -14   -9   36 o   30.263   10.087   11.368   8.1986   0.0000   0.0000   11.368   8.1986  ?   ?    30.263   10.087 0.000000 10.08677 
1 1 1  -14   -9   37 o   59.271   9.6022   45.452   12.601   0.0000   0.0000   45.452   12.601  ?   ?    59.271   9.6022 0.000000 9.602242 
1 1 1  -14   -9   38 o   40.380   12.098   23.200   12.077   0.0000   0.0000   23.200   12.077  ?   ?    40.380   12.098 0.000000 12.09829 
1 1 1  -14   -9   39 o   24.887   11.746 -10.6585   17.515   0.0000   0.0000 -10.6585   17.515  ?   ?    24.887   11.746 0.000000 11.74648 
1 1 1  -14   -8    1 o  1097.03   25.254 13861.48  635.107 14036.06  897.759 13686.57  898.596  1100.73   35.625  1086.76   36.119 13.96484 50.73177 
1 1 1  -14   -8    2 o  1061.86   24.494 12983.49  596.240 13306.49  842.690 12659.70  843.731  1072.09   34.332  1045.40   35.257 26.69104 49.21117 
1 1 1  -14   -8    3 o  994.888   23.039 11392.72  525.450 11682.48  742.510 11102.04  743.689  1004.95   32.272  979.385   33.172 25.56232 46.27981 
1 1 1  -14   -8    4 o  384.728   10.460  1699.37   92.170  1712.35  129.579  1686.07  131.130  385.892   14.674  382.889   14.968 3.002808 20.96151 
1 1 1  -14   -8    5 o  808.120   18.979  7509.16  351.602  7274.72  496.326  7745.35  498.161  793.604   27.322  819.071   26.566 -25.46674 38.10821 
1 1 1  -14   -8    6 o  196.869   10.486  445.967   47.155  445.967   47.155   0.0000   0.0000  196.869   10.486  ?   ?  0.000000 10.48624 
1 1 1  -14   -8    7 o  482.453   17.361  2679.83  191.699  2679.83  191.699   0.0000   0.0000  482.453   17.361  ?   ?  0.000000 17.36100 
1 1 1  -14   -8    8 o  775.794   18.331  6926.29  326.018  6867.87  459.501  6985.52  462.632  770.517   26.051  777.109   26.006 -6.591736 36.80986 
1 1 1  -14   -8    9 o  801.088   18.823  7391.73  345.677  7062.56  487.032  7725.88  490.711  780.508   27.261  816.715   26.243 -36.20667 37.84047 
1 1 1  -14   -8   10 o  927.950   30.869 10036.06  655.765 10036.06  655.765   0.0000   0.0000  927.950   30.869  ?   ?  0.000000 30.86948 
1 1 1  -14   -8   11 o  429.322   11.309  2119.67  111.209  1996.80  155.407  2248.63  159.209  415.932   16.330  441.523   15.755 -25.59058 22.69120 
1 1 1  -14   -8   12 o  295.054   8.9856  1000.81   60.708   0.0000   0.0000  1000.81   60.708  ?   ?   295.054   8.9856 0.000000 8.985631 
1 1 1  -14   -8   13 o  268.392   8.3883  828.239   51.548   0.0000   0.0000  828.239   51.548  ?   ?   268.392   8.3883 0.000000 8.388331 
1 1 1  -14   -8   14 o  138.971   6.9418  222.306   22.045   0.0000   0.0000  222.306   22.045  ?   ?   138.971   6.9418 0.000000 6.941756 
1 1 1  -14   -8   15 o  502.743   12.804  2919.01  147.452   0.0000   0.0000  2919.01  147.452  ?   ?   502.743   12.804 0.000000 12.80437 
1 1 1  -14   -8   16 o  313.494   13.708  1138.95   98.280   0.0000   0.0000  1138.95   98.280  ?   ?   313.494   13.708 0.000000 13.70840 
1 1 1  -14   -8   17 o  374.201   15.216  1628.11  130.254   0.0000   0.0000  1628.11  130.254  ?   ?   374.201   15.216 0.000000 15.21577 
1 1 1  -14   -8   18 o  228.578   7.7633  601.815   40.621   0.0000   0.0000  601.815   40.621  ?   ?   228.578   7.7633 0.000000 7.763309 
1 1 1  -14   -8   19 o  184.866   7.2259  393.808   30.564   0.0000   0.0000  393.808   30.564  ?   ?   184.866   7.2259 0.000000 7.225891 
1 1 1  -14   -8   20 o   57.114   7.7140   38.245   9.8421   0.0000   0.0000   38.245   9.8421  ?   ?    57.114   7.7140 0.000000 7.714009 
1 1 1  -14   -8   21 o  136.876   8.7363  217.124   27.270   0.0000   0.0000  217.124   27.270  ?   ?   136.876   8.7363 0.000000 8.736342 
1 1 1  -14   -8   22 f  277.332   11.562  895.135   73.348   0.0000   0.0000  895.135   73.348  ?   ?   277.332   11.562 0.000000 11.56221 
1 1 1  -14   -8   23 o  238.028   8.0679  654.844   43.960   0.0000   0.0000  654.844   43.960  ?   ?   238.028   8.0679 0.000000 8.067911 
1 1 1  -14   -8   24 o  286.390   8.9640  950.465   58.779   0.0000   0.0000  950.465   58.779  ?   ?   286.390   8.9640 0.000000 8.963993 
1 1 1  -14   -8   25 o  221.640   7.8052  568.655   39.596   0.0000   0.0000  568.655   39.596  ?   ?   221.640   7.8052 0.000000 7.805178 
1 1 1  -14   -8   26 o  166.524   7.1942  321.095   27.399   0.0000   0.0000  321.095   27.399  ?   ?   166.524   7.1942 0.000000 7.194218 
1 1 1  -14   -8   27 o   79.306   7.1255   73.376   12.817   0.0000   0.0000   73.376   12.817  ?   ?    79.306   7.1255 0.000000 7.125494 
1 1 1  -14   -8   28 o  139.858   7.0054  227.435   22.389   0.0000   0.0000  227.435   22.389  ?   ?   139.858   7.0054 0.000000 7.005353 
1 1 1  -14   -8   29 o   71.325   15.148   64.419   24.002   0.0000   0.0000   64.419   24.002  ?   ?    71.325   15.148 0.000000 15.14783 
1 1 1  -14   -8   30 f   86.385   14.995   94.805   28.618   0.0000   0.0000   94.805   28.618  ?   ?    86.385   14.995 0.000000 14.99459 
1 1 1  -14   -8   32 o   74.966   7.8422   67.246   13.278   0.0000   0.0000   67.246   13.278  ?   ?    74.966   7.8422 0.000000 7.842195 
1 1 1  -14   -8   34 o   48.721   11.157   30.817   12.193   0.0000   0.0000   30.817   12.193  ?   ?    48.721   11.157 0.000000 11.15735 
1 1 1  -14   -8   35 o   56.383   9.4769   40.154   11.815   0.0000   0.0000   40.154   11.815  ?   ?    56.383   9.4769 0.000000 9.476874 
1 1 1  -14   -8   36 o   40.378   12.012   21.942   11.938   0.0000   0.0000   21.942   11.938  ?   ?    40.378   12.012 0.000000 12.01201 
1 1 1  -14   -8   37 o   34.219   11.909   15.224   11.447   0.0000   0.0000   15.224   11.447  ?   ?    34.219   11.909 0.000000 11.90860 
1 1 1  -14   -8   38 o   38.082   12.208   20.350   12.064   0.0000   0.0000   20.350   12.064  ?   ?    38.082   12.208 0.000000 12.20791 
1 1 1  -14   -8   39 o   51.335   11.611   36.758   13.343   0.0000   0.0000   36.758   13.343  ?   ?    51.335   11.611 0.000000 11.61077 
1 1 1  -14   -7    1 o  551.265   13.652  3488.17  172.524  3547.11  243.643  3428.91  244.331  555.197   19.172  545.812   19.559 9.384399 27.38784 
1 1 1  -14   -7    2 o  1029.26   23.784 12194.10  561.182 12605.61  793.222 11781.73  794.042  1043.89   33.189  1008.82   34.385 35.06445 47.78920 
1 1 1  -14   -7    3 o  797.713   18.782  7313.52  343.476  7518.31  485.243  7107.88  486.255  807.355   26.253  784.830   27.067 22.52551 37.70710 
1 1 1  -14   -7    4 o  446.303   11.599  2287.09  118.576  2259.45  167.166  2315.09  168.223  443.201   16.482  448.642   16.384 -5.441101 23.23964 
1 1 1  -14   -7    5 o  615.345   14.933  4348.33  210.650  4110.44  297.164  4588.61  298.650  597.257   21.740  631.240   20.666 -33.98322 29.99517 
1 1 1  -14   -7    6 o  280.046   12.202  901.853   78.146  901.853   78.146   0.0000   0.0000  280.046   12.202  ?   ?  0.000000 12.20177 
1 1 1  -14   -7    7 o  768.326   25.796  6819.14  453.704  6819.14  453.704   0.0000   0.0000  768.326   25.796  ?   ?  0.000000 25.79551 
1 1 1  -14   -7    8 o  531.441   18.767  3254.27  228.285  3254.27  228.285   0.0000   0.0000  531.441   18.767  ?   ?  0.000000 18.76745 
1 1 1  -14   -7    9 o  215.174   10.833  532.855   53.264  532.855   53.264   0.0000   0.0000  215.174   10.833  ?   ?  0.000000 10.83288 
1 1 1  -14   -7   10 o  880.006   20.580  8935.56  415.183  8729.29  585.347  9144.41  588.984  866.286   29.518  886.888   29.008 -20.60187 41.38585 
1 1 1  -14   -7   11 o  102.059   7.5919  120.184   17.635  122.257   23.103  117.289   27.299  102.701   9.9367  100.291   12.119 2.410477 15.67193 
1 1 1  -14   -7   12 o  397.110   10.743  1813.88   97.709   0.0000   0.0000  1813.88   97.709  ?   ?   397.110   10.743 0.000000 10.74299 
1 1 1  -14   -7   13 o  328.311   9.6028  1239.86   72.196   0.0000   0.0000  1239.86   72.196  ?   ?   328.311   9.6028 0.000000 9.602777 
1 1 1  -14   -7   14 o  394.730   10.459  1793.98   94.564   0.0000   0.0000  1793.98   94.564  ?   ?   394.730   10.459 0.000000 10.45946 
1 1 1  -14   -7   15 o  320.809   9.4406  1184.96   69.354   0.0000   0.0000  1184.96   69.354  ?   ?   320.809   9.4406 0.000000 9.440639 
1 1 1  -14   -7   16 o  143.608   6.8960  237.460   22.636   0.0000   0.0000  237.460   22.636  ?   ?   143.608   6.8960 0.000000 6.895978 
1 1 1  -14   -7   17 f  286.914   13.225  954.320   86.750   0.0000   0.0000  954.320   86.750  ?   ?   286.914   13.225 0.000000 13.22473 
1 1 1  -14   -7   18 o   47.754   14.829   26.370   17.933   0.0000   0.0000   26.370   17.933  ?   ?    47.754   14.829 0.000000 14.82944 
1 1 1  -14   -7   19 o  130.441   11.274  198.189   33.381   0.0000   0.0000  198.189   33.381  ?   ?   130.441   11.274 0.000000 11.27361 
1 1 1  -14   -7   20 o  283.124   8.5502  924.986   55.431   0.0000   0.0000  924.986   55.431  ?   ?   283.124   8.5502 0.000000 8.550185 
1 1 1  -14   -7   21 o  139.899   6.9842  225.869   22.328   0.0000   0.0000  225.869   22.328  ?   ?   139.899   6.9842 0.000000 6.984158 
1 1 1  -14   -7   22 o  170.212   9.2529  335.859   35.969   0.0000   0.0000  335.859   35.969  ?   ?   170.212   9.2529 0.000000 9.252912 
1 1 1  -14   -7   23 o  267.570   11.323  833.335   69.298   0.0000   0.0000  833.335   69.298  ?   ?   267.570   11.323 0.000000 11.32316 
1 1 1  -14   -7   24 o  288.612   8.9632  964.928   59.231   0.0000   0.0000  964.928   59.231  ?   ?   288.612   8.9632 0.000000 8.963161 
1 1 1  -14   -7   25 o   93.854   6.9319  102.176   14.809   0.0000   0.0000  102.176   14.809  ?   ?    93.854   6.9319 0.000000 6.931900 
1 1 1  -14   -7   26 o   53.728   8.0376   34.135   9.5961   0.0000   0.0000   34.135   9.5961  ?   ?    53.728   8.0376 0.000000 8.037605 
1 1 1  -14   -7   27 o  106.811   6.9353  132.497   16.890   0.0000   0.0000  132.497   16.890  ?   ?   106.811   6.9353 0.000000 6.935260 
1 1 1  -14   -7   28 f  137.154   7.0384  218.684   22.056   0.0000   0.0000  218.684   22.056  ?   ?   137.154   7.0384 0.000000 7.038398 
1 1 1  -14   -7   29 o   25.594   8.5712   7.2562   5.9189   0.0000   0.0000   7.2562   5.9189  ?   ?    25.594   8.5712 0.000000 8.571215 
1 1 1  -14   -7   30 o   42.091   15.574   18.820   19.915   0.0000   0.0000   18.820   19.915  ?   ?    42.091   15.574 0.000000 15.57366 
1 1 1  -14   -7   31 o  102.373   14.067  132.467   32.142   0.0000   0.0000  132.467   32.142  ?   ?   102.373   14.067 0.000000 14.06741 
1 1 1  -14   -7   32 o   58.661   8.0266   41.463   10.511   0.0000   0.0000   41.463   10.511  ?   ?    58.661   8.0266 0.000000 8.026576 
1 1 1  -14   -7   33 o   56.600   9.6407   39.760   12.061   0.0000   0.0000   39.760   12.061  ?   ?    56.600   9.6407 0.000000 9.640653 
1 1 1  -14   -7   34 o  125.457   9.1190  192.445   26.048   0.0000   0.0000  192.445   26.048  ?   ?   125.457   9.1190 0.000000 9.118994 
1 1 1  -14   -7   35 o   72.826   9.5260   66.356   15.523   0.0000   0.0000   66.356   15.523  ?   ?    72.826   9.5260 0.000000 9.525953 
1 1 1  -14   -7   36 o   92.268   8.6886  105.242   18.162   0.0000   0.0000  105.242   18.162  ?   ?    92.268   8.6886 0.000000 8.688620 
1 1 1  -14   -7   37 o   25.983   10.679   4.8388   10.212   0.0000   0.0000   4.8388   10.212  ?   ?    25.983   10.679 0.000000 10.67912 
1 1 1  -14   -7   38 o   28.962   11.091   9.3402   10.294   0.0000   0.0000   9.3402   10.294  ?   ?    28.962   11.091 0.000000 11.09071 
1 1 1  -14   -7   39 o   23.133   9.9565   1.6407   9.5502   0.0000   0.0000   1.6407   9.5502  ?   ?    23.133   9.9565 0.000000 9.956486 
1 1 1  -14   -6    1 o  380.502   10.384  1662.09   90.493  1720.90  127.775  1602.91  128.179  386.907   14.431  373.343   15.007 13.56412 20.81997 
1 1 1  -14   -6    2 o  597.093   14.592  4092.86  199.734  4230.49  282.122  3954.56  282.814  606.269   20.328  586.048   21.085 20.22107 29.28815 
1 1 1  -14   -6    3 o  113.696   6.7250  148.737   17.450  150.881   24.450  146.512   24.912  114.308   9.4140  112.599   9.7469 1.709167 13.55081 
1 1 1  -14   -6    4 o  386.980   10.495  1719.23   93.019  1735.48  131.098  1702.75  132.004  388.509   14.746  384.803   14.993 3.706665 21.02947 
1 1 1  -14   -6    5 o  496.852   12.608  2835.08  143.491  2950.36  202.413  2718.62  203.444  506.415   17.462  486.007   18.293 20.40805 25.28896 
1 1 1  -14   -6    6 o  291.133   8.8708  973.095   59.135  942.564   82.849  1004.80   84.433  286.281   12.655  295.612   12.487 -9.331299 17.77891 
1 1 1  -14   -6    7 o  374.234   14.514  1610.98  124.283  1610.98  124.283   0.0000   0.0000  374.234   14.514  ?   ?  0.000000 14.51423 
1 1 1  -14   -6    8 o  782.513   26.258  7079.57  470.373  7079.57  470.373   0.0000   0.0000  782.513   26.258  ?   ?  0.000000 26.25835 
1 1 1  -14   -6    9 o  574.013   20.025  3800.40  263.098  3800.40  263.098   0.0000   0.0000  574.013   20.025  ?   ?  0.000000 20.02451 
1 1 1  -14   -6   10 o  309.007   9.2312  1096.86   65.319  1047.93   90.819  1149.29   94.014  301.685   13.163  315.981   13.007 -14.29593 18.50535 
1 1 1  -14   -6   11 o  305.041   13.309  1072.11   92.843   0.0000   0.0000  1072.11   92.843  ?   ?   305.041   13.309 0.000000 13.30881 
1 1 1  -14   -6   12 o  145.572   7.4677  243.848   24.838  239.577   33.573  249.012   36.915  144.038   10.234  146.773   11.053 -2.735092 15.06317 
1 1 1  -14   -6   13 o  395.018   15.573  1803.50  140.743   0.0000   0.0000  1803.50  140.743  ?   ?   395.018   15.573 0.000000 15.57269 
1 1 1  -14   -6   14 o  249.516   8.2325  716.018   47.026   0.0000   0.0000  716.018   47.026  ?   ?   249.516   8.2325 0.000000 8.232495 
1 1 1  -14   -6   15 o  203.386   7.7339  475.944   35.994   0.0000   0.0000  475.944   35.994  ?   ?   203.386   7.7339 0.000000 7.733919 
1 1 1  -14   -6   16 o  283.199   8.7705  923.389   56.871   0.0000   0.0000  923.389   56.871  ?   ?   283.199   8.7705 0.000000 8.770547 
1 1 1  -14   -6   17 o  116.541   11.134  158.071   29.384   0.0000   0.0000  158.071   29.384  ?   ?   116.541   11.134 0.000000 11.13386 
1 1 1  -14   -6   18 o  103.055   11.431  124.128   26.551   0.0000   0.0000  124.128   26.551  ?   ?   103.055   11.431 0.000000 11.43057 
1 1 1  -14   -6   19 o  140.806   11.490  230.775   36.767   0.0000   0.0000  230.775   36.767  ?   ?   140.806   11.490 0.000000 11.49013 
1 1 1  -14   -6   20 o  173.616   7.3092  347.535   29.026   0.0000   0.0000  347.535   29.026  ?   ?   173.616   7.3092 0.000000 7.309167 
1 1 1  -14   -6   21 o  152.984   7.0913  270.006   24.802   0.0000   0.0000  270.006   24.802  ?   ?   152.984   7.0913 0.000000 7.091296 
1 1 1  -14   -6   22 o  148.849   6.9997  255.707   23.818   0.0000   0.0000  255.707   23.818  ?   ?   148.849   6.9997 0.000000 6.999665 
1 1 1  -14   -6   23 o  103.202   8.4059  123.772   19.715   0.0000   0.0000  123.772   19.715  ?   ?   103.202   8.4059 0.000000 8.405931 
1 1 1  -14   -6   24 o  157.809   9.0194  289.083   32.494   0.0000   0.0000  289.083   32.494  ?   ?   157.809   9.0194 0.000000 9.019396 
1 1 1  -14   -6   25 o  249.389   8.3196  720.267   47.497   0.0000   0.0000  720.267   47.497  ?   ?   249.389   8.3196 0.000000 8.319563 
1 1 1  -14   -6   26 o  107.662   6.9370  134.371   17.030   0.0000   0.0000  134.371   17.030  ?   ?   107.662   6.9370 0.000000 6.936970 
1 1 1  -14   -6   27 f  120.541   7.0298  168.617   19.341   0.0000   0.0000  168.617   19.341  ?   ?   120.541   7.0298 0.000000 7.029763 
1 1 1  -14   -6   28 o  117.797   6.9933  161.378   18.800   0.0000   0.0000  161.378   18.800  ?   ?   117.797   6.9933 0.000000 6.993322 
1 1 1  -14   -6   29 o  102.477   7.0236  122.635   16.400   0.0000   0.0000  122.635   16.400  ?   ?   102.477   7.0236 0.000000 7.023614 
1 1 1  -14   -6   30 f  180.611   9.5258  386.953   39.301   0.0000   0.0000  386.953   39.301  ?   ?   180.611   9.5258 0.000000 9.525756 
1 1 1  -14   -6   31 o   90.072   14.636  103.465   29.184   0.0000   0.0000  103.465   29.184  ?   ?    90.072   14.636 0.000000 14.63585 
1 1 1  -14   -6   32 o   54.632   15.705   39.796   20.714   0.0000   0.0000   39.796   20.714  ?   ?    54.632   15.705 0.000000 15.70499 
1 1 1  -14   -6   33 o   77.135   7.5422   71.177   13.167   0.0000   0.0000   71.177   13.167  ?   ?    77.135   7.5422 0.000000 7.542218 
1 1 1  -14   -6   34 o   88.955   7.8272   95.358   15.799   0.0000   0.0000   95.358   15.799  ?   ?    88.955   7.8272 0.000000 7.827216 
1 1 1  -14   -6   35 o   97.683   9.0833  117.673   20.108   0.0000   0.0000  117.673   20.108  ?   ?    97.683   9.0833 0.000000 9.083336 
1 1 1  -14   -6   36 o   27.199   11.365   4.1727   11.833   0.0000   0.0000   4.1727   11.833  ?   ?    27.199   11.365 0.000000 11.36465 
1 1 1  -14   -6   37 o   58.635   10.230   44.690   13.251   0.0000   0.0000   44.690   13.251  ?   ?    58.635   10.230 0.000000 10.22980 
1 1 1  -14   -6   38 o   20.868   9.2699  -1.2984   8.8734   0.0000   0.0000  -1.2984   8.8734  ?   ?    20.868   9.2699 0.000000 9.269851 
1 1 1  -14   -6   39 o  105.454   8.3561  139.449   20.036   0.0000   0.0000  139.449   20.036  ?   ?   105.454   8.3561 0.000000 8.356054 
1 1 1  -14   -5    1 o  887.674   29.444  9098.84  598.336   0.0000   0.0000  9098.84  598.336  ?   ?   887.674   29.444 0.000000 29.44377 
1 1 1  -14   -5    2 o  410.126   10.929  1931.00  102.661  1868.20  144.960  1994.19  145.410  403.057   15.719  416.484   15.256 -13.42722 21.90463 
1 1 1  -14   -5    3 o  1159.64   26.636 15492.75  708.099 15665.49  1001.02 15319.75  1001.79  1162.56   37.610  1149.49   38.069 13.07019 53.51378 
1 1 1  -14   -5    4 o  179.471   7.2781  369.950   29.882  409.728   42.086  329.510   42.435  188.747   9.7598  169.117   11.005 19.62979 14.70958 
1 1 1  -14   -5    5 o  1127.24   25.966 14642.80  670.998 15285.59  948.398 13998.55  949.472  1148.32   36.072  1098.27   37.768 50.04944 52.22615 
1 1 1  -14   -5    6 o  1103.44   25.399 14033.55  642.488 13692.21  908.002 14375.81  909.229  1086.16   36.518  1113.29   35.672 -27.12695 51.04967 
1 1 1  -14   -5    7 o  288.214   12.429  955.288   81.929  955.288   81.929   0.0000   0.0000  288.214   12.429  ?   ?  0.000000 12.42919 
1 1 1  -14   -5    8 o  611.872   21.153  4316.92  296.261  4316.92  296.261   0.0000   0.0000  611.872   21.153  ?   ?  0.000000 21.15286 
1 1 1  -14   -5    9 o  449.545   16.544  2327.33  170.208  2327.33  170.208   0.0000   0.0000  449.545   16.544  ?   ?  0.000000 16.54431 
1 1 1  -14   -5   11 o  312.328   9.3219  1120.90   66.670  1097.05   92.754  1146.38   95.895  308.607   13.141  315.465   13.290 -6.857300 18.68964 
1 1 1  -14   -5   12 o  151.666   7.4084  264.614   25.680  262.500   34.698  267.175   38.186  150.823   10.094  152.068   11.029 -1.245148 14.95046 
1 1 1  -14   -5   13 o  447.863   11.748  2309.40  120.509  2257.02  168.571  2364.15  172.344  441.753   16.676  452.134   16.656 -10.38171 23.56911 
1 1 1  -14   -5   14 o  365.719   10.312  1539.64   86.372   0.0000   0.0000  1539.64   86.372  ?   ?   365.719   10.312 0.000000 10.31238 
1 1 1  -14   -5   15 o  368.956   10.325  1567.94   87.246   0.0000   0.0000  1567.94   87.246  ?   ?   368.956   10.325 0.000000 10.32525 
1 1 1  -14   -5   16 o  212.433   7.7113  519.310   37.491   0.0000   0.0000  519.310   37.491  ?   ?   212.433   7.7113 0.000000 7.711306 
1 1 1  -14   -5   17 o  353.512   9.8955  1440.62   80.115   0.0000   0.0000  1440.62   80.115  ?   ?   353.512   9.8955 0.000000 9.895463 
1 1 1  -14   -5   18 o  113.122   11.553  149.291   29.541   0.0000   0.0000  149.291   29.541  ?   ?   113.122   11.553 0.000000 11.55343 
1 1 1  -14   -5   19 o   67.858   13.985   55.377   21.031   0.0000   0.0000   55.377   21.031  ?   ?    67.858   13.985 0.000000 13.98473 
1 1 1  -14   -5   21 o  209.186   7.6195  504.698   36.478   0.0000   0.0000  504.698   36.478  ?   ?   209.186   7.6195 0.000000 7.619489 
1 1 1  -14   -5   22 o  213.111   7.6794  524.107   37.456   0.0000   0.0000  524.107   37.456  ?   ?   213.111   7.6794 0.000000 7.679386 
1 1 1  -14   -5   23 o  112.599   6.9060  146.567   17.740   0.0000   0.0000  146.567   17.740  ?   ?   112.599   6.9060 0.000000 6.905989 
1 1 1  -14   -5   24 o   49.932   9.6423   29.836   10.638   0.0000   0.0000   29.836   10.638  ?   ?    49.932   9.6423 0.000000 9.642275 
1 1 1  -14   -5   25 o  104.461   8.3829  127.008   19.906   0.0000   0.0000  127.008   19.906  ?   ?   104.461   8.3829 0.000000 8.382872 
1 1 1  -14   -5   26 o  233.889   8.0642  633.813   43.174   0.0000   0.0000  633.813   43.174  ?   ?   233.889   8.0642 0.000000 8.064188 
1 1 1  -14   -5   27 o  145.723   7.1337  246.202   23.759   0.0000   0.0000  246.202   23.759  ?   ?   145.723   7.1337 0.000000 7.133742 
1 1 1  -14   -5   28 o  140.923   7.1073  230.771   22.887   0.0000   0.0000  230.771   22.887  ?   ?   140.923   7.1073 0.000000 7.107334 
1 1 1  -14   -5   30 f   67.660   7.3851   54.062   11.269   0.0000   0.0000   54.062   11.269  ?   ?    67.660   7.3851 0.000000 7.385121 
1 1 1  -14   -5   31 o   72.720   7.2752   62.547   11.966   0.0000   0.0000   62.547   11.966  ?   ?    72.720   7.2752 0.000000 7.275152 
1 1 1  -14   -5   32 o  105.159   13.934  140.781   32.764   0.0000   0.0000  140.781   32.764  ?   ?   105.159   13.934 0.000000 13.93356 
1 1 1  -14   -5   33 o   41.533   14.726   21.034   17.561   0.0000   0.0000   21.034   17.561  ?   ?    41.533   14.726 0.000000 14.72622 
1 1 1  -14   -5   34 o   50.753   10.563   32.816   11.889   0.0000   0.0000   32.816   11.889  ?   ?    50.753   10.563 0.000000 10.56271 
1 1 1  -14   -5   35 o   54.510   10.408   37.978   12.532   0.0000   0.0000   37.978   12.532  ?   ?    54.510   10.408 0.000000 10.40824 
1 1 1  -14   -5   36 o   15.628   7.5973 -13.8493   8.6328   0.0000   0.0000 -13.8493   8.6328  ?   ?    15.628   7.5973 0.000000 7.597327 
1 1 1  -14   -5   37 f   17.001   8.0633  -8.8394   8.4449   0.0000   0.0000  -8.8394   8.4449  ?   ?    17.001   8.0633 0.000000 8.063281 
1 1 1  -14   -5   38 f   59.479   10.832   47.060   14.225   0.0000   0.0000   47.060   14.225  ?   ?    59.479   10.832 0.000000 10.83172 
1 1 1  -14   -5   39 o   48.345   11.221   31.878   12.196   0.0000   0.0000   31.878   12.196  ?   ?    48.345   11.221 0.000000 11.22075 
1 1 1  -14   -4    1 f  743.140   25.037  6365.59  425.923   0.0000   0.0000  6365.59  425.923  ?   ?   743.140   25.037 0.000000 25.03697 
1 1 1  -14   -4    2 o  943.158   31.152 10276.28  672.623   0.0000   0.0000 10276.28  672.623  ?   ?   943.158   31.152 0.000000 31.15188 
1 1 1  -14   -4    3 o  610.055   14.865  4272.52  207.896  4456.80  293.844  4087.82  294.176  622.286   20.627  595.824   21.573 26.46161 29.84703 
1 1 1  -14   -4    4 o  749.122   17.767  6447.33  305.118  6631.76  431.145  6262.29  431.859  758.526   24.828  736.940   25.602 21.58618 35.66338 
1 1 1  -14   -4    5 o  446.292   11.629  2286.96  118.874  2247.71  167.662  2326.64  168.566  442.047   16.574  449.770   16.376 -7.723175 23.29988 
1 1 1  -14   -4    6 o  169.896   10.147  332.317   39.340  332.317   39.340   0.0000   0.0000  169.896   10.147  ?   ?  0.000000 10.14703 
1 1 1  -14   -4    7 o  592.156   14.521  4027.06  197.127  4073.34  278.194  3980.40  279.368  594.633   20.438  587.755   20.767 6.878662 29.13719 
1 1 1  -14   -4    8 o  348.349   9.8646  1393.44   78.697  1388.32  110.609  1398.69  111.991  347.394   13.917  348.680   14.039 -1.285278 19.76839 
1 1 1  -14   -4   10 o  216.756   10.990  540.855   54.432  540.855   54.432   0.0000   0.0000  216.756   10.990  ?   ?  0.000000 10.99016 
1 1 1  -14   -4   11 o  218.122   10.973  547.899   54.692  547.899   54.692   0.0000   0.0000  218.122   10.973  ?   ?  0.000000 10.97300 
1 1 1  -14   -4   12 o  159.872   7.3513  293.937   26.870  243.591   36.888  350.851   39.220  145.152   11.172  174.491   9.8448 -29.33916 14.89039 
1 1 1  -14   -4   13 o  381.761   10.503  1676.77   91.835  1601.47  128.348  1755.75  131.458  372.346   15.067  389.961   14.732 -17.61539 21.07239 
1 1 1  -14   -4   14 o  182.496   7.6632  383.141   31.989  435.996   44.162  324.799   46.398  194.471   9.9389  167.499   12.166 26.97162 15.70987 
1 1 1  -14   -4   15 o  171.826   7.1177  339.640   27.976   0.0000   0.0000  339.640   27.976  ?   ?   171.826   7.1177 0.000000 7.117719 
1 1 1  -14   -4   16 o  384.037   10.190  1699.36   89.634   0.0000   0.0000  1699.36   89.634  ?   ?   384.037   10.190 0.000000 10.19020 
1 1 1  -14   -4   17 o  265.349   8.5291  810.791   51.815   0.0000   0.0000  810.791   51.815  ?   ?   265.349   8.5291 0.000000 8.529112 
1 1 1  -14   -4   18 o  145.908   7.0883  245.279   23.638   0.0000   0.0000  245.279   23.638  ?   ?   145.908   7.0883 0.000000 7.088269 
1 1 1  -14   -4   19 o  161.218   11.276  301.813   41.410   0.0000   0.0000  301.813   41.410  ?   ?   161.218   11.276 0.000000 11.27561 
1 1 1  -14   -4   20 o  419.602   16.611  2062.44  159.464   0.0000   0.0000  2062.44  159.464  ?   ?   419.602   16.611 0.000000 16.61056 
1 1 1  -14   -4   21 o  193.254   11.821  434.592   52.120   0.0000   0.0000  434.592   52.120  ?   ?   193.254   11.821 0.000000 11.82117 
1 1 1  -14   -4   22 o  282.179   11.718  925.637   75.639   0.0000   0.0000  925.637   75.639  ?   ?   282.179   11.718 0.000000 11.71847 
1 1 1  -14   -4   23 o   63.491   7.5949   47.120   10.835   0.0000   0.0000   47.120   10.835  ?   ?    63.491   7.5949 0.000000 7.594859 
1 1 1  -14   -4   24 o  237.335   8.0077  650.996   43.506   0.0000   0.0000  650.996   43.506  ?   ?   237.335   8.0077 0.000000 8.007690 
1 1 1  -14   -4   25 o   82.294   8.3468   79.094   15.529   0.0000   0.0000   79.094   15.529  ?   ?    82.294   8.3468 0.000000 8.346838 
1 1 1  -14   -4   26 o  190.345   9.6081  421.924   41.790   0.0000   0.0000  421.924   41.790  ?   ?   190.345   9.6081 0.000000 9.608057 
1 1 1  -14   -4   27 o   96.611   6.8515  108.402   15.076   0.0000   0.0000  108.402   15.076  ?   ?    96.611   6.8515 0.000000 6.851454 
1 1 1  -14   -4   29 o  107.990   6.9574  136.018   17.132   0.0000   0.0000  136.018   17.132  ?   ?   107.990   6.9574 0.000000 6.957415 
1 1 1  -14   -4   30 o   62.500   7.5612   46.268   10.614   0.0000   0.0000   46.268   10.614  ?   ?    62.500   7.5612 0.000000 7.561218 
1 1 1  -14   -4   31 o   98.042   7.0404  112.990   15.718   0.0000   0.0000  112.990   15.718  ?   ?    98.042   7.0404 0.000000 7.040381 
1 1 1  -14   -4   32 o   47.333   9.2126   27.567   9.6367   0.0000   0.0000   27.567   9.6367  ?   ?    47.333   9.2126 0.000000 9.212580 
1 1 1  -14   -4   33 o   75.626   18.829   81.749   32.516   0.0000   0.0000   81.749   32.516  ?   ?    75.626   18.829 0.000000 18.82858 
1 1 1  -14   -4   35 o   25.926   9.5662   6.9558   7.5049   0.0000   0.0000   6.9558   7.5049  ?   ?    25.926   9.5662 0.000000 9.566159 
1 1 1  -14   -4   36 o   46.430   10.897   28.173   11.398   0.0000   0.0000   28.173   11.398  ?   ?    46.430   10.897 0.000000 10.89716 
1 1 1  -14   -4   37 o   80.239   10.301   82.671   18.511   0.0000   0.0000   82.671   18.511  ?   ?    80.239   10.301 0.000000 10.30067 
1 1 1  -14   -4   38 o   43.099   12.074   25.744   12.404   0.0000   0.0000   25.744   12.404  ?   ?    43.099   12.074 0.000000 12.07442 
1 1 1  -14   -3    1 o  315.225   13.122  1142.30   94.617   0.0000   0.0000  1142.30   94.617  ?   ?   315.225   13.122 0.000000 13.12193 
1 1 1  -14   -3    2 o  417.681   15.712  2005.87  150.178   0.0000   0.0000  2005.87  150.178  ?   ?   417.681   15.712 0.000000 15.71221 
1 1 1  -14   -3    3 o  195.597   7.4663  439.333   33.417  482.291   47.286  396.472   47.232  204.805   10.103  185.568   11.154 19.23642 15.04931 
1 1 1  -14   -3    4 o  507.379   12.823  2956.15  149.031  2981.98  210.572  2930.23  210.954  509.137   18.070  504.675   18.264 4.462189 25.69220 
1 1 1  -14   -3    5 o  544.017   19.194  3406.11  238.994  3406.11  238.994   0.0000   0.0000  544.017   19.194  ?   ?  0.000000 19.19358 
1 1 1  -14   -3    6 o  331.319   9.5653  1260.24   72.575  1330.58  102.248  1188.81  103.030  340.215   13.135  321.483   14.014 18.73276 19.20680 
1 1 1  -14   -3    7 o   67.708   7.1598   53.159   10.945   58.313   15.236   47.664   15.733   70.642   9.6612   63.512   11.216 7.129974 14.80308 
1 1 1  -14   -3    8 o  232.498   11.529  621.971   61.258   0.0000   0.0000  621.971   61.258  ?   ?   232.498   11.529 0.000000 11.52935 
1 1 1  -14   -3    9 o  339.213   9.7412  1321.50   75.672  1387.17  106.392  1254.27  107.651  347.248   13.390  330.086   14.260 17.16278 19.56123 
1 1 1  -14   -3   10 o  233.938   11.363  629.940   60.754  629.940   60.754   0.0000   0.0000  233.938   11.363  ?   ?  0.000000 11.36254 
1 1 1  -14   -3   11 o  235.561   11.391  638.996   61.329  638.996   61.329   0.0000   0.0000  235.561   11.391  ?   ?  0.000000 11.39075 
1 1 1  -14   -3   12 o  100.990   7.2335  117.637   16.636   97.465   22.408  142.407   24.831   91.450   10.903  110.908   9.8693 -19.45779 14.70645 
1 1 1  -14   -3   13 o  123.700   7.3194  176.257   20.663  170.303   27.985  183.394   30.640  121.303   10.157  125.844   10.723 -4.541122 14.76946 
1 1 1  -14   -3   14 o  291.157   9.0149  975.140   60.099  927.498   83.478  1026.41   86.593  283.419   12.882  298.207   12.696 -14.78839 18.08659 
1 1 1  -14   -3   15 o  571.435   11.485  3761.33  150.448  3868.87  260.621  3707.58  184.247  576.458   19.751  566.429   14.200 10.02948 24.32573 
1 1 1  -14   -3   16 o  370.917   10.213  1585.27   86.755   0.0000   0.0000  1585.27   86.755  ?   ?   370.917   10.213 0.000000 10.21251 
1 1 1  -14   -3   17 o  114.565   6.7779  151.304   17.722   0.0000   0.0000  151.304   17.722  ?   ?   114.565   6.7779 0.000000 6.777941 
1 1 1  -14   -3   18 o  315.826   9.1961  1149.62   66.510   0.0000   0.0000  1149.62   66.510  ?   ?   315.826   9.1961 0.000000 9.196123 
1 1 1  -14   -3   19 o  245.304   8.1620  693.441   45.835   0.0000   0.0000  693.441   45.835  ?   ?   245.304   8.1620 0.000000 8.161979 
1 1 1  -14   -3   20 o  102.013   12.027  122.158   27.586   0.0000   0.0000  122.158   27.586  ?   ?   102.013   12.027 0.000000 12.02669 
1 1 1  -14   -3   21 o  190.808   11.782  423.571   51.283   0.0000   0.0000  423.571   51.283  ?   ?   190.808   11.782 0.000000 11.78158 
1 1 1  -14   -3   22 o  204.777   7.5951  483.785   35.593   0.0000   0.0000  483.785   35.593  ?   ?   204.777   7.5951 0.000000 7.595088 
1 1 1  -14   -3   23 o  266.785   8.5604  822.483   52.287   0.0000   0.0000  822.483   52.287  ?   ?   266.785   8.5604 0.000000 8.560369 
1 1 1  -14   -3   24 o  141.590   7.0768  231.625   22.898   0.0000   0.0000  231.625   22.898  ?   ?   141.590   7.0768 0.000000 7.076781 
1 1 1  -14   -3   25 o  136.185   6.9861  214.427   21.738   0.0000   0.0000  214.427   21.738  ?   ?   136.185   6.9861 0.000000 6.986134 
1 1 1  -14   -3   26 o  258.258   11.126  779.604   65.717   0.0000   0.0000  779.604   65.717  ?   ?   258.258   11.126 0.000000 11.12621 
1 1 1  -14   -3   28 o  110.629   7.0273  142.357   17.730   0.0000   0.0000  142.357   17.730  ?   ?   110.629   7.0273 0.000000 7.027308 
1 1 1  -14   -3   29 o   97.627   6.8885  111.216   15.318   0.0000   0.0000  111.216   15.318  ?   ?    97.627   6.8885 0.000000 6.888469 
1 1 1  -14   -3   30 f   86.442   7.1719   87.696   14.084   0.0000   0.0000   87.696   14.084  ?   ?    86.442   7.1719 0.000000 7.171932 
1 1 1  -14   -3   31 o   55.946   7.8541   37.437   9.7962   0.0000   0.0000   37.437   9.7962  ?   ?    55.946   7.8541 0.000000 7.854092 
1 1 1  -14   -3   32 o   43.170   9.5844   23.112   9.2380   0.0000   0.0000   23.112   9.2380  ?   ?    43.170   9.5844 0.000000 9.584398 
1 1 1  -14   -3   33 o   74.969   7.6258   67.202   12.924   0.0000   0.0000   67.202   12.924  ?   ?    74.969   7.6258 0.000000 7.625789 
1 1 1  -14   -3   34 o   43.276   16.477   22.365   22.637   0.0000   0.0000   22.365   22.637  ?   ?    43.276   16.477 0.000000 16.47747 
1 1 1  -14   -3   35 o   29.900   13.429  -3.3461   19.172   0.0000   0.0000  -3.3461   19.172  ?   ?    29.900   13.429 0.000000 13.42900 
1 1 1  -14   -3   36 o   31.688   9.9720   12.554   8.0811   0.0000   0.0000   12.554   8.0811  ?   ?    31.688   9.9720 0.000000 9.972028 
1 1 1  -14   -3   37 o   18.419   8.5304  -5.7924   8.5397   0.0000   0.0000  -5.7924   8.5397  ?   ?    18.419   8.5304 0.000000 8.530436 
1 1 1  -14   -3   38 o   34.054   12.351   14.628   12.430   0.0000   0.0000   14.628   12.430  ?   ?    34.054   12.351 0.000000 12.35144 
1 1 1  -14   -2    1 f  334.981   13.632  1289.94  104.461   0.0000   0.0000  1289.94  104.461  ?   ?   334.981   13.632 0.000000 13.63151 
1 1 1  -14   -2    2 o  289.032   12.542  960.359   82.904   0.0000   0.0000  960.359   82.904  ?   ?   289.032   12.542 0.000000 12.54201 
1 1 1  -14   -2    3 o  407.228   15.459  1906.67  144.054   0.0000   0.0000  1906.67  144.054  ?   ?   407.228   15.459 0.000000 15.45892 
1 1 1  -14   -2    4 o  429.029   16.019  2116.61  157.279  2116.61  157.279   0.0000   0.0000  429.029   16.019  ?   ?  0.000000 16.01946 
1 1 1  -14   -2    5 o  716.638   17.094  5899.78  280.833  6147.32  397.013  5651.88  397.302  730.382   23.743  700.128   24.793 30.25397 34.32814 
1 1 1  -14   -2    6 o  439.005   11.515  2213.00  115.782  2167.17  163.415  2259.20  164.068  434.027   16.454  443.186   16.176 -9.158752 23.07342 
1 1 1  -14   -2    7 o  723.133   24.537  6033.78  406.172   0.0000   0.0000  6033.78  406.172  ?   ?   723.133   24.537 0.000000 24.53701 
1 1 1  -14   -2    8 o  300.957   9.0866  1040.04   62.620  1080.70   88.072  998.464   89.051  306.548   12.559  294.578   13.221 11.96985 18.23497 
1 1 1  -14   -2    9 o  401.595   10.868  1852.62   99.965  1919.21  140.753  1784.85  141.998  408.352   15.061  393.700   15.765 14.65265 21.80340 
1 1 1  -14   -2   10 f  520.537   18.607  3125.50  221.677  3125.50  221.677   0.0000   0.0000  520.537   18.607  ?   ?  0.000000 18.60668 
1 1 1  -14   -2   11 o  248.588   11.698  711.649   66.475  711.649   66.475   0.0000   0.0000  248.588   11.698  ?   ?  0.000000 11.69760 
1 1 1  -14   -2   12 o  310.960   13.067  1114.54   92.941  1114.54   92.941   0.0000   0.0000  310.960   13.067  ?   ?  0.000000 13.06690 
1 1 1  -14   -2   13 o  134.571   7.2798  208.477   22.375  189.712   30.252  231.136   33.243  128.046   10.395  141.427   10.325 -13.38049 14.65139 
1 1 1  -14   -2   14 o  259.353   8.5533  773.638   50.784  775.358   70.638  771.798   73.063  259.225   11.919  258.564   12.362 0.6617432 17.17191 
1 1 1  -14   -2   15 o  320.289   9.5394  1180.88   69.964  1187.25   97.464  1174.12  100.495  320.511   13.294  318.632   13.791 1.879517 19.15472 
1 1 1  -14   -2   16 o  243.019   8.1826  679.649   45.521   0.0000   0.0000  679.649   45.521  ?   ?   243.019   8.1826 0.000000 8.182586 
1 1 1  -14   -2   17 o  305.164   8.8731  1072.38   62.008   0.0000   0.0000  1072.38   62.008  ?   ?   305.164   8.8731 0.000000 8.873137 
1 1 1  -14   -2   18 o  272.280   8.6991  854.178   54.229   0.0000   0.0000  854.178   54.229  ?   ?   272.280   8.6991 0.000000 8.699072 
1 1 1  -14   -2   19 o  233.546   7.9902  628.462   42.716   0.0000   0.0000  628.462   42.716  ?   ?   233.546   7.9902 0.000000 7.990196 
1 1 1  -14   -2   20 o  262.949   8.4852  797.470   51.081   0.0000   0.0000  797.470   51.081  ?   ?   262.949   8.4852 0.000000 8.485183 
1 1 1  -14   -2   21 o  159.336   11.423  295.501   41.448   0.0000   0.0000  295.501   41.448  ?   ?   159.336   11.423 0.000000 11.42316 
1 1 1  -14   -2   22 o  311.526   14.075  1133.91  100.255   0.0000   0.0000  1133.91  100.255  ?   ?   311.526   14.075 0.000000 14.07453 
1 1 1  -14   -2   23 o  315.934   9.4924  1155.07   68.672   0.0000   0.0000  1155.07   68.672  ?   ?   315.934   9.4924 0.000000 9.492440 
1 1 1  -14   -2   24 o  161.994   11.847  306.936   43.690   0.0000   0.0000  306.936   43.690  ?   ?   161.994   11.847 0.000000 11.84658 
1 1 1  -14   -2   25 o  184.189   7.4378  392.127   31.341   0.0000   0.0000  392.127   31.341  ?   ?   184.189   7.4378 0.000000 7.437848 
1 1 1  -14   -2   26 o   96.436   7.0042  107.909   15.379   0.0000   0.0000  107.909   15.379  ?   ?    96.436   7.0042 0.000000 7.004152 
1 1 1  -14   -2   27 f  142.969   8.8262  238.351   28.787   0.0000   0.0000  238.351   28.787  ?   ?   142.969   8.8262 0.000000 8.826178 
1 1 1  -14   -2   28 o   58.005   8.6337   40.005   11.131   0.0000   0.0000   40.005   11.131  ?   ?    58.005   8.6337 0.000000 8.633693 
1 1 1  -14   -2   29 o  114.367   7.0029  152.506   18.272   0.0000   0.0000  152.506   18.272  ?   ?   114.367   7.0029 0.000000 7.002941 
1 1 1  -14   -2   30 o  185.381   7.5336  402.042   31.949   0.0000   0.0000  402.042   31.949  ?   ?   185.381   7.5336 0.000000 7.533614 
1 1 1  -14   -2   31 o  209.016   7.9543  514.258   38.044   0.0000   0.0000  514.258   38.044  ?   ?   209.016   7.9543 0.000000 7.954327 
1 1 1  -14   -2   32 f   92.343   7.6000  101.067   15.946   0.0000   0.0000  101.067   15.946  ?   ?    92.343   7.6000 0.000000 7.600014 
1 1 1  -14   -2   33 o   83.228   7.5224   82.570   14.198   0.0000   0.0000   82.570   14.198  ?   ?    83.228   7.5224 0.000000 7.522400 
1 1 1  -14   -2   34 o   34.721   10.583   15.078   9.1847   0.0000   0.0000   15.078   9.1847  ?   ?    34.721   10.583 0.000000 10.58251 
1 1 1  -14   -2   36 o   36.549   15.186   11.283   20.955   0.0000   0.0000   11.283   20.955  ?   ?    36.549   15.186 0.000000 15.18550 
1 1 1  -14   -2   37 o   83.512   8.0268   85.639   15.178   0.0000   0.0000   85.639   15.178  ?   ?    83.512   8.0268 0.000000 8.026807 
1 1 1  -14   -2   38 o   66.293   8.1881   54.656   12.180   0.0000   0.0000   54.656   12.180  ?   ?    66.293   8.1881 0.000000 8.188071 
1 1 1  -14   -1    1 o  565.834   19.852  3683.84  257.107   0.0000   0.0000  3683.84  257.107  ?   ?   565.834   19.852 0.000000 19.85177 
1 1 1  -14   -1    2 o  418.623   15.790  2014.85  151.257   0.0000   0.0000  2014.85  151.257  ?   ?   418.623   15.790 0.000000 15.78961 
1 1 1  -14   -1    3 o  487.543   17.659  2733.88  197.046   0.0000   0.0000  2733.88  197.046  ?   ?   487.543   17.659 0.000000 17.65933 
1 1 1  -14   -1    5 o  428.184   11.310  2105.02  110.916  2057.93  156.698  2152.30  157.019  422.991   16.190  432.623   15.859 -9.632751 22.66309 
1 1 1  -14   -1    6 o  429.791   16.108  2124.82  158.426   0.0000   0.0000  2124.82  158.426  ?   ?   429.791   16.108 0.000000 16.10787 
1 1 1  -14   -1    7 o  740.976   17.634  6311.42  299.536  6583.35  423.322  6038.75  423.895  755.376   24.478  723.198   25.609 32.17786 35.42597 
1 1 1  -14   -1    8 o  854.768   20.064  8410.41  393.148  8525.95  555.559  8294.50  556.431  858.369   28.272  846.500   28.715 11.86993 40.29709 
1 1 1  -14   -1    9 o  301.031   9.1129  1040.72   62.816  1083.66   88.368  996.865   89.308  306.918   12.586  294.287   13.272 12.63135 18.29109 
1 1 1  -14   -1   10 o  273.628   8.7003  860.049   54.505  825.073   76.477  896.155   77.703  267.690   12.497  279.037   12.176 -11.34732 17.44811 
1 1 1  -14   -1   11 o   46.869   11.274   26.254   11.965   26.254   11.965   0.0000   0.0000   46.869   11.274  ?   ?  0.000000 11.27440 
1 1 1  -14   -1   12 o  148.197   10.139  253.502   34.240  253.502   34.240   0.0000   0.0000  148.197   10.139  ?   ?  0.000000 10.13945 
1 1 1  -14   -1   13 f   64.796   11.417   49.712   16.339   49.712   16.339   0.0000   0.0000   64.796   11.417  ?   ?  0.000000 11.41682 
1 1 1  -14   -1   14 o  416.299   11.229  1996.00  107.061  2020.79  150.132  1970.35  152.714  417.930   15.698  412.554   16.179 5.375763 22.54274 
1 1 1  -14   -1   15 o  158.773   7.3842  290.163   26.803  276.985   36.802  305.048   39.115  154.788   10.432  162.458   10.560 -7.669586 14.84407 
1 1 1  -14   -1   16 o  279.394   8.9172  898.719   57.041  883.883   79.239  914.676   82.178  276.481   12.534  281.217   12.781 -4.736176 17.90127 
1 1 1  -14   -1   17 o  520.799   13.208  3137.09  157.568   0.0000   0.0000  3137.09  157.568  ?   ?   520.799   13.208 0.000000 13.20840 
1 1 1  -14   -1   18 o  121.545   6.8748  170.316   19.078   0.0000   0.0000  170.316   19.078  ?   ?   121.545   6.8748 0.000000 6.874830 
1 1 1  -14   -1   19 o  216.608   7.7643  540.537   38.492   0.0000   0.0000  540.537   38.492  ?   ?   216.608   7.7643 0.000000 7.764267 
1 1 1  -14   -1   20 o  318.796   9.4686  1173.42   69.122   0.0000   0.0000  1173.42   69.122  ?   ?   318.796   9.4686 0.000000 9.468553 
1 1 1  -14   -1   21 o  269.246   8.6817  836.761   53.516   0.0000   0.0000  836.761   53.516  ?   ?   269.246   8.6817 0.000000 8.681670 
1 1 1  -14   -1   22 o  209.343   12.165  510.401   58.129   0.0000   0.0000  510.401   58.129  ?   ?   209.343   12.165 0.000000 12.16490 
1 1 1  -14   -1   23 o  257.910   13.092  776.828   77.153   0.0000   0.0000  776.828   77.153  ?   ?   257.910   13.092 0.000000 13.09205 
1 1 1  -14   -1   24 o   37.023   13.619   12.872   15.193   0.0000   0.0000   12.872   15.193  ?   ?    37.023   13.619 0.000000 13.61931 
1 1 1  -14   -1   25 o  270.899   8.6454  849.632   53.621   0.0000   0.0000  849.632   53.621  ?   ?   270.899   8.6454 0.000000 8.645411 
1 1 1  -14   -1   27 o  102.658   6.9515  122.368   16.263   0.0000   0.0000  122.368   16.263  ?   ?   102.658   6.9515 0.000000 6.951484 
1 1 1  -14   -1   28 o  151.450   8.9171  268.404   30.822   0.0000   0.0000  268.404   30.822  ?   ?   151.450   8.9171 0.000000 8.917129 
1 1 1  -14   -1   29 o  198.468   9.8318  464.676   44.593   0.0000   0.0000  464.676   44.593  ?   ?   198.468   9.8318 0.000000 9.831843 
1 1 1  -14   -1   30 o  147.530   7.1991  254.399   24.274   0.0000   0.0000  254.399   24.274  ?   ?   147.530   7.1991 0.000000 7.199144 
1 1 1  -14   -1   31 o  141.740   7.4218  235.998   24.032   0.0000   0.0000  235.998   24.032  ?   ?   141.740   7.4218 0.000000 7.421786 
1 1 1  -14   -1   32 o   59.704   8.7312   43.124   11.597   0.0000   0.0000   43.124   11.597  ?   ?    59.704   8.7312 0.000000 8.731179 
1 1 1  -14   -1   33 o   25.973   9.9466   6.0066   8.2796   0.0000   0.0000   6.0066   8.2796  ?   ?    25.973   9.9466 0.000000 9.946629 
1 1 1  -14   -1   34 o   84.688   7.5111   85.863   14.431   0.0000   0.0000   85.863   14.431  ?   ?    84.688   7.5111 0.000000 7.511065 
1 1 1  -14   -1   35 o  114.516   7.4176  156.938   19.368   0.0000   0.0000  156.938   19.368  ?   ?   114.516   7.4176 0.000000 7.417632 
1 1 1  -14   -1   36 o   51.767   17.270   39.311   24.031   0.0000   0.0000   39.311   24.031  ?   ?    51.767   17.270 0.000000 17.26954 
1 1 1  -14   -1   37 o   33.342   14.067   8.0593   18.406   0.0000   0.0000   8.0593   18.406  ?   ?    33.342   14.067 0.000000 14.06730 
1 1 1  -14   -1   38 f   68.794   8.1875   58.697   12.659   0.0000   0.0000   58.697   12.659  ?   ?    68.794   8.1875 0.000000 8.187495 
1 1 1  -14    0    1 o  518.147   18.489  3088.03  219.260   0.0000   0.0000  3088.03  219.260  ?   ?   518.147   18.489 0.000000 18.48862 
1 1 1  -14    0    2 o  217.825   11.084  545.700   55.166   0.0000   0.0000  545.700   55.166  ?   ?   217.825   11.084 0.000000 11.08385 
1 1 1  -14    0    4 o  309.081   13.075  1098.29   92.432   0.0000   0.0000  1098.29   92.432  ?   ?   309.081   13.075 0.000000 13.07470 
1 1 1  -14    0    5 o  703.442   23.923  5703.33  385.215   0.0000   0.0000  5703.33  385.215  ?   ?   703.442   23.923 0.000000 23.92261 
1 1 1  -14    0    6 o  197.429   7.5832  447.650   34.258  446.558   48.302  448.756   48.594  196.993   10.736  197.477   10.775 -0.4830322 15.21090 
1 1 1  -14    0    7 o  387.013   10.577  1719.90   93.753  1696.92  132.394  1743.01  132.780  384.060   15.066  389.263   14.907 -5.202820 21.19489 
1 1 1  -14    0    8 o   47.326   8.1249   26.419   8.4975   19.877   11.905   33.214   12.133   41.200   11.925   52.887   10.378 -11.68633 15.80857 
1 1 1  -14    0    9 f  261.846   8.5001  787.445   50.956  809.956   71.720  764.499   72.411  265.326   11.821  257.717   12.292 7.608551 17.05351 
1 1 1  -14    0   10 o  490.873   12.592  2770.58  141.579  2834.49  199.681  2705.98  200.770  495.770   17.597  484.297   18.116 11.47220 25.25554 
1 1 1  -14    0   11 o  688.823   16.613  5467.69  262.341  5441.51  370.387  5494.06  371.629  684.916   23.625  688.231   23.589 -3.315491 33.38564 
1 1 1  -14    0   12 o  206.183   11.060  490.069   52.087  490.069   52.087   0.0000   0.0000  206.183   11.060  ?   ?  0.000000 11.06027 
1 1 1  -14    0   13 o  293.467   12.794  993.543   85.865  993.543   85.865   0.0000   0.0000  293.467   12.794  ?   ?  0.000000 12.79392 
1 1 1  -14    0   14 o  320.885   13.427  1189.24   98.550  1189.24   98.550   0.0000   0.0000  320.885   13.427  ?   ?  0.000000 13.42667 
1 1 1  -14    0   15 o  124.072   7.2882  177.410   20.639  190.898   28.390  162.292   30.056  128.460   9.7125  118.185   11.228 10.27557 14.84597 
1 1 1  -14    0   16 o  176.436   7.6213  358.368   30.753  379.139   42.491  335.519   44.566  181.174   10.273  170.227   11.488 10.94705 15.41083 
1 1 1  -14    0   17 o  226.084   8.1781  588.535   42.316  542.048   58.616  639.134   61.153  216.409   11.860  235.130   11.379 -18.72115 16.43626 
1 1 1  -14    0   18 o  204.675   7.6508  482.408   35.835   0.0000   0.0000  482.408   35.835  ?   ?   204.675   7.6508 0.000000 7.650823 
1 1 1  -14    0   19 o  175.006   7.3404  352.868   29.384   0.0000   0.0000  352.868   29.384  ?   ?   175.006   7.3404 0.000000 7.340433 
1 1 1  -14    0   20 o  236.977   8.0805  647.445   43.834   0.0000   0.0000  647.445   43.834  ?   ?   236.977   8.0805 0.000000 8.080526 
1 1 1  -14    0   21 o  276.399   8.8595  881.983   56.064   0.0000   0.0000  881.983   56.064  ?   ?   276.399   8.8595 0.000000 8.859479 
1 1 1  -14    0   22 o   81.084   7.0193   76.236   12.919   0.0000   0.0000   76.236   12.919  ?   ?    81.084   7.0193 0.000000 7.019311 
1 1 1  -14    0   23 o  163.139   11.788  310.626   43.789   0.0000   0.0000  310.626   43.789  ?   ?   163.139   11.788 0.000000 11.78812 
1 1 1  -14    0   24 o  361.672   15.467  1540.78  127.939   0.0000   0.0000  1540.78  127.939  ?   ?   361.672   15.467 0.000000 15.46658 
1 1 1  -14    0   26 o   81.403   7.0370   77.060   13.003   0.0000   0.0000   77.060   13.003  ?   ?    81.403   7.0370 0.000000 7.036969 
1 1 1  -14    0   27 o  220.177   8.0167  562.769   40.396   0.0000   0.0000  562.769   40.396  ?   ?   220.177   8.0167 0.000000 8.016698 
1 1 1  -14    0   28 o   96.747   6.9084  108.969   15.221   0.0000   0.0000  108.969   15.221  ?   ?    96.747   6.9084 0.000000 6.908383 
1 1 1  -14    0   29 o  108.765   8.3517  139.002   20.665   0.0000   0.0000  139.002   20.665  ?   ?   108.765   8.3517 0.000000 8.351721 
1 1 1  -14    0   30 o   92.053   8.9265  100.598   18.601   0.0000   0.0000  100.598   18.601  ?   ?    92.053   8.9265 0.000000 8.926535 
1 1 1  -14    0   31 o   41.130   15.980   15.987   21.594   0.0000   0.0000   15.987   21.594  ?   ?    41.130   15.980 0.000000 15.98007 
1 1 1  -14    0   32 o   26.306   9.8794   6.4654   8.0730   0.0000   0.0000   6.4654   8.0730  ?   ?    26.306   9.8794 0.000000 9.879446 
1 1 1  -14    0   33 o   65.483   8.3312   51.789   12.224   0.0000   0.0000   51.789   12.224  ?   ?    65.483   8.3312 0.000000 8.331180 
1 1 1  -14    0   34 o   91.941   8.9646  102.791   18.655   0.0000   0.0000  102.791   18.655  ?   ?    91.941   8.9646 0.000000 8.964621 
1 1 1  -14    0   35 o  102.716   7.4865  126.386   17.508   0.0000   0.0000  126.386   17.508  ?   ?   102.716   7.4865 0.000000 7.486534 
1 1 1  -14    0   36 o  120.886   7.4932  175.829   20.663   0.0000   0.0000  175.829   20.663  ?   ?   120.886   7.4932 0.000000 7.493186 
1 1 1  -14    0   37 o   25.860   12.225 -14.9678   19.107   0.0000   0.0000 -14.9678   19.107  ?   ?    25.860   12.225 0.000000 12.22479 
1 1 1  -14    0   38 o   40.876   16.678   20.302   24.682   0.0000   0.0000   20.302   24.682  ?   ?    40.876   16.678 0.000000 16.67827 
1 1 1  -14    1    1 o  925.492   30.597  9886.78  648.268   0.0000   0.0000  9886.78  648.268  ?   ?   925.492   30.597 0.000000 30.59707 
1 1 1  -14    1    3 o  174.891   10.370  352.081   41.388   0.0000   0.0000  352.081   41.388  ?   ?   174.891   10.370 0.000000 10.36960 
1 1 1  -14    1    4 o  581.276   20.339  3889.21  270.607   0.0000   0.0000  3889.21  270.607  ?   ?   581.276   20.339 0.000000 20.33891 
1 1 1  -14    1    5 o  307.005   13.063  1083.73   91.727   0.0000   0.0000  1083.73   91.727  ?   ?   307.005   13.063 0.000000 13.06306 
1 1 1  -14    1    6 o  944.388   21.994 10265.49  476.159 10664.07  673.088  9866.20  673.694  960.201   30.617  923.193   31.880 37.00824 44.20149 
1 1 1  -14    1    7 o  295.579   9.0244  1003.15   61.078  1002.90   86.173  1003.41   86.583  295.288   12.760  295.358   12.818 -0.7009888E-01 18.08643 
1 1 1  -14    1    8 o   90.901   7.0925   95.341   14.663  114.905   20.657   75.475   20.816   99.659   9.1437   80.253   11.655 19.40569 14.81381 
1 1 1  -14    1    9 o  260.644   8.5087  780.276   50.773  821.162   71.664  739.070   71.944  267.155   11.730  253.361   12.425 13.79353 17.08688 
1 1 1  -14    1   10 o  950.428   22.214 10438.64  483.992 10574.77  684.034 10302.17  684.904  952.281   31.377  939.676   31.841 12.60553 44.70250 
1 1 1  -14    1   11 o  580.513   14.379  3878.88  191.360  3854.51  270.076  3903.44  271.176  577.107   20.446  580.775   20.399 -3.668213 28.88240 
1 1 1  -14    1   12 o  138.163   7.3688  219.713   23.255  223.413   32.225  215.691   33.593  139.067   10.179  136.559   10.819 2.508148 14.85444 
1 1 1  -14    1   13 o  383.092   15.033  1695.69  131.766  1695.69  131.766   0.0000   0.0000  383.092   15.033  ?   ?  0.000000 15.03297 
1 1 1  -14    1   14 o  210.699   11.187  512.404   53.841  512.404   53.841   0.0000   0.0000  210.699   11.187  ?   ?  0.000000 11.18702 
1 1 1  -14    1   15 f  364.791   14.564  1540.17  121.549  1540.17  121.549   0.0000   0.0000  364.791   14.564  ?   ?  0.000000 14.56403 
1 1 1  -14    1   16 o  212.344   8.0209  519.007   38.974  493.490   53.803  547.180   56.535  206.602   11.404  217.588   11.373 -10.98557 16.10614 
1 1 1  -14    1   17 o  435.160   11.676  2186.51  116.375  2190.18  163.027  2182.70  166.176  433.982   16.416  433.105   16.769 0.8770142 23.46654 
1 1 1  -14    1   18 o  170.902   7.3780  336.432   28.838   0.0000   0.0000  336.432   28.838  ?   ?   170.902   7.3780 0.000000 7.377982 
1 1 1  -14    1   19 o  210.436   7.8862  510.313   37.977   0.0000   0.0000  510.313   37.977  ?   ?   210.436   7.8862 0.000000 7.886237 
1 1 1  -14    1   20 o   65.107   7.2387   49.364   10.622   0.0000   0.0000   49.364   10.622  ?   ?    65.107   7.2387 0.000000 7.238690 
1 1 1  -14    1   21 o  153.362   7.1010  271.231   24.897   0.0000   0.0000  271.231   24.897  ?   ?   153.362   7.1010 0.000000 7.101013 
1 1 1  -14    1   22 o  336.918   9.6400  1312.44   74.379   0.0000   0.0000  1312.44   74.379  ?   ?   336.918   9.6400 0.000000 9.639989 
1 1 1  -14    1   23 o  410.592   10.889  1955.52  102.401   0.0000   0.0000  1955.52  102.401  ?   ?   410.592   10.889 0.000000 10.88878 
1 1 1  -14    1   25 o  247.818   13.028  720.383   73.755   0.0000   0.0000  720.383   73.755  ?   ?   247.818   13.028 0.000000 13.02827 
1 1 1  -14    1   26 o   97.366   6.9864  109.995   15.491   0.0000   0.0000  109.995   15.491  ?   ?    97.366   6.9864 0.000000 6.986448 
1 1 1  -14    1   27 o   50.382   7.9985   30.132   8.9297   0.0000   0.0000   30.132   8.9297  ?   ?    50.382   7.9985 0.000000 7.998474 
1 1 1  -14    1   28 o   82.485   6.9934   79.408   13.100   0.0000   0.0000   79.408   13.100  ?   ?    82.485   6.9934 0.000000 6.993414 
1 1 1  -14    1   29 o  135.312   7.2748  213.590   22.483   0.0000   0.0000  213.590   22.483  ?   ?   135.312   7.2748 0.000000 7.274752 
1 1 1  -14    1   30 o   64.015   9.6950   49.456   13.783   0.0000   0.0000   49.456   13.783  ?   ?    64.015   9.6950 0.000000 9.694999 
1 1 1  -14    1   31 o  152.613   9.2042  277.060   32.052   0.0000   0.0000  277.060   32.052  ?   ?   152.613   9.2042 0.000000 9.204180 
1 1 1  -14    1   32 o   83.272   7.4793   82.218   14.126   0.0000   0.0000   82.218   14.126  ?   ?    83.272   7.4793 0.000000 7.479274 
1 1 1  -14    1   33 f  105.423   7.4424  131.978   17.871   0.0000   0.0000  131.978   17.871  ?   ?   105.423   7.4424 0.000000 7.442410 
1 1 1  -14    1   34 o   62.669   8.4698   47.834   11.857   0.0000   0.0000   47.834   11.857  ?   ?    62.669   8.4698 0.000000 8.469750 
1 1 1  -14    1   35 o   64.958   8.3542   51.455   12.153   0.0000   0.0000   51.455   12.153  ?   ?    64.958   8.3542 0.000000 8.354242 
1 1 1  -14    1   36 o   68.193   18.172   70.339   28.919   0.0000   0.0000   70.339   28.919  ?   ?    68.193   18.172 0.000000 18.17155 
1 1 1  -14    1   37 o   67.121   8.4153   55.765   12.665   0.0000   0.0000   55.765   12.665  ?   ?    67.121   8.4153 0.000000 8.415280 
1 1 1  -14    2    2 o  858.152   28.543  8495.63  560.735   0.0000   0.0000  8495.63  560.735  ?   ?   858.152   28.543 0.000000 28.54296 
1 1 1  -14    2    3 o  714.336   24.211  5879.35  395.896   0.0000   0.0000  5879.35  395.896  ?   ?   714.336   24.211 0.000000 24.21074 
1 1 1  -14    2    4 o  254.429   11.852  744.376   68.939   0.0000   0.0000  744.376   68.939  ?   ?   254.429   11.852 0.000000 11.85202 
1 1 1  -14    2    5 o  244.543   11.663  687.762   65.193   0.0000   0.0000  687.762   65.193  ?   ?   244.543   11.663 0.000000 11.66275 
1 1 1  -14    2    6 o  532.271   13.371  3254.64  163.024  3163.22  230.301  3346.46  230.801  524.114   19.200  539.163   18.701 -15.04907 26.80290 
1 1 1  -14    2    7 o   82.741   6.9909   79.069   13.136   88.708   18.465   69.193   18.692   87.435   9.3577   76.886   10.911 10.54948 14.37412 
1 1 1  -14    2    8 o  662.767   16.048  5050.28  243.833  5341.75  344.579  4757.95  345.086  680.339   22.123  641.761   23.496 38.57721 32.27181 
1 1 1  -14    2    9 o  725.619   17.377  6061.23  289.062  6377.17  408.494  5744.36  409.096  742.453   24.032  704.237   25.382 38.21674 34.95369 
1 1 1  -14    2   10 o  650.079   15.812  4865.30  235.639  5047.33  332.921  4682.56  333.568  660.413   22.021  635.819   22.923 24.59406 31.78615 
1 1 1  -14    2   11 o  122.877   7.2256  173.853   20.264  185.346   29.290  163.302   28.064  126.617   10.176  118.771   10.412 7.845512 14.55941 
1 1 1  -14    2   12 o  444.030   11.763  2269.43  119.634  2442.51  168.812  2094.80  169.567  459.848   16.038  425.519   17.420 34.32941 23.67854 
1 1 1  -14    2   13 o  420.724   11.334  2038.14  109.216  2062.91  153.950  2013.05  154.966  422.346   15.929  417.132   16.237 5.214020 22.74555 
1 1 1  -14    2   14 o   77.551   10.478   70.437   18.151   70.437   18.151   0.0000   0.0000   77.551   10.478  ?   ?  0.000000 10.47756 
1 1 1  -14    2   15 o  239.454   11.744  662.347   64.269  662.347   64.269   0.0000   0.0000  239.454   11.744  ?   ?  0.000000 11.74366 
1 1 1  -14    2   16 o  235.588   11.667  641.525   62.813  641.525   62.813   0.0000   0.0000  235.588   11.667  ?   ?  0.000000 11.66668 
1 1 1  -14    2   17 o   67.431   8.2417   53.065   12.476   54.318   16.538   51.411   19.005   67.780   11.022   65.554   13.105 2.226196 17.12347 
1 1 1  -14    2   18 o  233.875   8.3828  630.282   44.871  650.633   62.306  608.356   64.675  237.080   11.498  229.052   12.363 8.027390 16.88341 
1 1 1  -14    2   19 o  120.316   6.8999  166.980   18.951   0.0000   0.0000  166.980   18.951  ?   ?   120.316   6.8999 0.000000 6.899917 
1 1 1  -14    2   20 o  334.929   9.8099  1295.76   75.240   0.0000   0.0000  1295.76   75.240  ?   ?   334.929   9.8099 0.000000 9.809859 
1 1 1  -14    2   21 o  229.496   8.0529  607.498   42.301   0.0000   0.0000  607.498   42.301  ?   ?   229.496   8.0529 0.000000 8.052897 
1 1 1  -14    2   22 o  196.081   7.7592  443.652   34.809   0.0000   0.0000  443.652   34.809  ?   ?   196.081   7.7592 0.000000 7.759234 
1 1 1  -14    2   23 o  340.146   14.850  1356.66  115.516   0.0000   0.0000  1356.66  115.516  ?   ?   340.146   14.850 0.000000 14.84996 
1 1 1  -14    2   24 o  350.841   10.088  1427.56   81.055   0.0000   0.0000  1427.56   81.055  ?   ?   350.841   10.088 0.000000 10.08839 
1 1 1  -14    2   25 o   71.228   14.152   61.580   22.294   0.0000   0.0000   61.580   22.294  ?   ?    71.228   14.152 0.000000 14.15213 
1 1 1  -14    2   26 o  126.748   12.166  189.857   34.916   0.0000   0.0000  189.857   34.916  ?   ?   126.748   12.166 0.000000 12.16600 
1 1 1  -14    2   27 o  220.786   12.897  577.983   64.995   0.0000   0.0000  577.983   64.995  ?   ?   220.786   12.897 0.000000 12.89745 
1 1 1  -14    2   28 o   34.353   8.5132   14.295   6.6701   0.0000   0.0000   14.295   6.6701  ?   ?    34.353   8.5132 0.000000 8.513193 
1 1 1  -14    2   29 o   30.066   10.170   10.021   8.3323   0.0000   0.0000   10.021   8.3323  ?   ?    30.066   10.170 0.000000 10.17012 
1 1 1  -14    2   30 o   66.679   8.0445   52.803   12.048   0.0000   0.0000   52.803   12.048  ?   ?    66.679   8.0445 0.000000 8.044479 
1 1 1  -14    2   31 o   28.363   10.336   8.1141   8.7189   0.0000   0.0000   8.1141   8.7189  ?   ?    28.363   10.336 0.000000 10.33603 
1 1 1  -14    2   32 o   80.332   8.9980   77.719   16.286   0.0000   0.0000   77.719   16.286  ?   ?    80.332   8.9980 0.000000 8.997972 
1 1 1  -14    2   33 o   38.534   9.5971   18.582   8.4456   0.0000   0.0000   18.582   8.4456  ?   ?    38.534   9.5971 0.000000 9.597139 
1 1 1  -14    2   34 o   48.257   9.2782   28.976   9.8913   0.0000   0.0000   28.976   9.8913  ?   ?    48.257   9.2782 0.000000 9.278163 
1 1 1  -14    2   35 o   76.523   7.7697   70.612   13.441   0.0000   0.0000   70.612   13.441  ?   ?    76.523   7.7697 0.000000 7.769670 
1 1 1  -14    2   36 o   39.008   10.140   19.613   9.1505   0.0000   0.0000   19.613   9.1505  ?   ?    39.008   10.140 0.000000 10.14028 
1 1 1  -14    2   37 o   36.423   10.187   17.223   8.8367   0.0000   0.0000   17.223   8.8367  ?   ?    36.423   10.187 0.000000 10.18688 
1 1 1  -14    3    1 o  975.450   32.163 10990.55  718.243   0.0000   0.0000 10990.55  718.243  ?   ?   975.450   32.163 0.000000 32.16336 
1 1 1  -14    3    2 o  1582.81   51.576 29259.32  1868.95   0.0000   0.0000 29259.32  1868.95  ?   ?   1582.81   51.576 0.000000 51.57618 
1 1 1  -14    3    3 o  1023.18   33.670 12109.58  788.689   0.0000   0.0000 12109.58  788.689  ?   ?   1023.18   33.670 0.000000 33.67016 
1 1 1  -14    3    4 o  680.481   23.224  5335.60  361.751   0.0000   0.0000  5335.60  361.751  ?   ?   680.481   23.224 0.000000 23.22371 
1 1 1  -14    3    5 o  455.768   16.824  2389.87  175.481   0.0000   0.0000  2389.87  175.481  ?   ?   455.768   16.824 0.000000 16.82416 
1 1 1  -14    3    6 o  173.078   10.447  344.962   41.256   0.0000   0.0000  344.962   41.256  ?   ?   173.078   10.447 0.000000 10.44651 
1 1 1  -14    3    7 o  469.513   12.167  2532.48  130.843  2588.76  184.898  2476.03  185.182  474.194   17.037  463.690   17.452 10.50366 24.38895 
1 1 1  -14    3    8 o  429.148   11.419  2115.98  112.243  2172.30  158.478  2059.28  158.995  434.345   15.943  422.818   16.435 11.52710 22.89715 
1 1 1  -14    3    9 o  358.797   10.157  1479.13   83.460  1489.24  117.801  1468.94  118.262  359.599   14.319  357.117   14.476 2.481934 20.36082 
1 1 1  -14    3   10 o  187.684   7.6388  404.872   32.798  426.398   46.418  383.411   46.347  192.383   10.566  182.342   11.141 10.04071 15.35416 
1 1 1  -14    3   11 o   85.720   7.2707   84.929   14.153   87.135   20.616   82.962   19.464   86.434   10.628   84.357   10.277 2.077072 14.78420 
1 1 1  -14    3   12 o  340.009   9.8869  1329.66   76.982  1407.24  108.579  1251.24  109.160  349.272   13.587  329.164   14.502 20.10815 19.87203 
1 1 1  -14    3   13 o  242.416   8.3940  675.853   46.577  725.884   65.565  624.880   66.179  250.889   11.430  232.603   12.457 18.28603 16.90565 
1 1 1  -14    3   14 o  365.184   14.668  1542.69  122.546  1542.69  122.546   0.0000   0.0000  365.184   14.668  ?   ?  0.000000 14.66809 
1 1 1  -14    3   15 o   96.108   10.377  107.551   22.500  107.551   22.500   0.0000   0.0000   96.108   10.377  ?   ?  0.000000 10.37683 
1 1 1  -14    3   16 f  106.474   10.432  131.808   25.135  131.808   25.135   0.0000   0.0000  106.474   10.432  ?   ?  0.000000 10.43157 
1 1 1  -14    3   17 o  733.380   25.559  6378.81  429.050  6378.81  429.050   0.0000   0.0000  733.380   25.559  ?   ?  0.000000 25.55904 
1 1 1  -14    3   18 o  143.346   7.5223  236.947   24.633  243.635   33.827  229.397   35.940  144.995   10.243  140.511   11.252 4.484146 15.21557 
1 1 1  -14    3   19 o  319.160   9.4200  1175.37   68.846   0.0000   0.0000  1175.37   68.846  ?   ?   319.160   9.4200 0.000000 9.419960 
1 1 1  -14    3   20 o  152.787   7.1417  269.137   24.945   0.0000   0.0000  269.137   24.945  ?   ?   152.787   7.1417 0.000000 7.141737 
1 1 1  -14    3   21 o   36.793   8.9155   16.236   7.4401   0.0000   0.0000   16.236   7.4401  ?   ?    36.793   8.9155 0.000000 8.915525 
1 1 1  -14    3   22 f  222.322   7.8990  570.302   40.194   0.0000   0.0000  570.302   40.194  ?   ?   222.322   7.8990 0.000000 7.898999 
1 1 1  -14    3   23 o   33.501   9.6833   13.255   7.8546   0.0000   0.0000   13.255   7.8546  ?   ?    33.501   9.6833 0.000000 9.683294 
1 1 1  -14    3   24 o   24.894   8.0644   6.9249   5.2552   0.0000   0.0000   6.9249   5.2552  ?   ?    24.894   8.0644 0.000000 8.064350 
1 1 1  -14    3   25 o  254.877   13.249  763.442   77.147   0.0000   0.0000  763.442   77.147  ?   ?   254.877   13.249 0.000000 13.24889 
1 1 1  -14    3   26 f  273.316   13.738  883.500   85.802   0.0000   0.0000  883.500   85.802  ?   ?   273.316   13.738 0.000000 13.73806 
1 1 1  -14    3   27 o   81.316   13.528   80.347   24.333   0.0000   0.0000   80.347   24.333  ?   ?    81.316   13.528 0.000000 13.52836 
1 1 1  -14    3   28 o   21.031   10.089 -19.4505   14.029   0.0000   0.0000 -19.4505   14.029  ?   ?    21.031   10.089 0.000000 10.08899 
1 1 1  -14    3   29 o  214.232   8.0973  536.922   39.695   0.0000   0.0000  536.922   39.695  ?   ?   214.232   8.0973 0.000000 8.097253 
1 1 1  -14    3   30 o   61.793   8.0942   45.477   11.191   0.0000   0.0000   45.477   11.191  ?   ?    61.793   8.0942 0.000000 8.094164 
1 1 1  -14    3   31 o   85.835   7.4660   87.003   14.545   0.0000   0.0000   87.003   14.545  ?   ?    85.835   7.4660 0.000000 7.466036 
1 1 1  -14    3   32 o   27.241   10.111   7.2442   8.4063   0.0000   0.0000   7.2442   8.4063  ?   ?    27.241   10.111 0.000000 10.11099 
1 1 1  -14    3   33 o   57.287   9.6774   40.541   12.257   0.0000   0.0000   40.541   12.257  ?   ?    57.287   9.6774 0.000000 9.677437 
1 1 1  -14    3   34 o  101.324   7.4059  122.372   17.084   0.0000   0.0000  122.372   17.084  ?   ?   101.324   7.4059 0.000000 7.405906 
1 1 1  -14    3   35 o   19.929   8.3625   1.2074   6.4485   0.0000   0.0000   1.2074   6.4485  ?   ?    19.929   8.3625 0.000000 8.362494 
1 1 1  -14    3   36 o   68.603   8.0003   57.458   12.346   0.0000   0.0000   57.458   12.346  ?   ?    68.603   8.0003 0.000000 8.000258 
1 1 1  -14    3   37 o   37.024   10.025   17.751   8.7167   0.0000   0.0000   17.751   8.7167  ?   ?    37.024   10.025 0.000000 10.02540 
1 1 1  -14    4    1 o  1258.59   41.091 18377.59  1183.98   0.0000   0.0000 18377.59  1183.98  ?   ?   1258.59   41.091 0.000000 41.09071 
1 1 1  -14    4    2 o  738.826   24.965  6290.95  422.238   0.0000   0.0000  6290.95  422.238  ?   ?   738.826   24.965 0.000000 24.96549 
1 1 1  -14    4    3 f  478.665   17.438  2635.58  191.028   0.0000   0.0000  2635.58  191.028  ?   ?   478.665   17.438 0.000000 17.43787 
1 1 1  -14    4    4 o  280.245   12.411  903.081   79.535   0.0000   0.0000  903.081   79.535  ?   ?   280.245   12.411 0.000000 12.41083 
1 1 1  -14    4    5 o  1040.02   34.283 12541.01  816.262   0.0000   0.0000 12541.01  816.262  ?   ?   1040.02   34.283 0.000000 34.28325 
1 1 1  -14    4    6 o  119.114   9.8964  163.908   26.780   0.0000   0.0000  163.908   26.780  ?   ?   119.114   9.8964 0.000000 9.896399 
1 1 1  -14    4    7 o  453.852   11.867  2366.47  123.361  2324.37  174.449  2408.59  174.469  449.249   16.969  457.364   16.668 -8.115356 23.78613 
1 1 1  -14    4    8 o  115.141   7.0317  152.630   18.472  155.793   26.107  149.459   26.140  116.085   9.9049  113.659   10.139 2.425873 14.17377 
1 1 1  -14    4    9 o  302.052   9.2072  1048.23   63.680  1054.39   90.017  1042.06   90.097  302.586   13.007  300.798   13.097 1.787811 18.45892 
1 1 1  -14    4   10 f  508.726   13.000  2978.53  151.481  3104.77  214.022  2851.82  214.431  518.438   18.035  496.661   18.868 21.77673 26.10106 
1 1 1  -14    4   11 o  160.659   7.4751  296.891   27.456  304.626   39.114  289.378   38.548  162.466   10.559  158.317   10.684 4.149017 15.02137 
1 1 1  -14    4   12 o  176.058   7.6097  356.527   30.640  398.350   43.546  315.517   43.121  185.868   10.260  165.216   11.456 20.65192 15.37869 
1 1 1  -14    4   13 o  539.725   13.677  3361.21  169.085  3424.94  238.628  3296.95  239.621  543.087   19.197  532.664   19.657 10.42334 27.47595 
1 1 1  -14    4   14 o  123.682   7.3764  176.312   20.820  160.521   28.827  193.529   30.101  117.598   10.814  129.290   10.239 -11.69163 14.89253 
1 1 1  -14    4   15 o  580.445   20.722  3934.63  275.292  3934.63  275.292   0.0000   0.0000  580.445   20.722  ?   ?  0.000000 20.72194 
1 1 1  -14    4   16 o  262.780   12.371  798.805   74.313  798.805   74.313   0.0000   0.0000  262.780   12.371  ?   ?  0.000000 12.37073 
1 1 1  -14    4   17 o  204.549   11.229  484.214   52.453  484.214   52.453   0.0000   0.0000  204.549   11.229  ?   ?  0.000000 11.22897 
1 1 1  -14    4   18 o  160.169   7.6230  295.738   27.910  283.743   38.571  308.922   40.436  156.423   10.823  163.239   10.867 -6.816193 15.33754 
1 1 1  -14    4   19 f  178.189   7.8221  366.116   31.874  383.868   44.096  346.691   46.127  182.019   10.614  172.742   11.717 9.277405 15.80990 
1 1 1  -14    4   20 o   35.538   8.7168   15.135   7.0467   0.0000   0.0000   15.135   7.0467  ?   ?    35.538   8.7168 0.000000 8.716795 
1 1 1  -14    4   21 o  242.129   8.1765  676.270   45.320   0.0000   0.0000  676.270   45.320  ?   ?   242.129   8.1765 0.000000 8.176540 
1 1 1  -14    4   23 o  178.504   7.2806  367.753   29.731   0.0000   0.0000  367.753   29.731  ?   ?   178.504   7.2806 0.000000 7.280635 
1 1 1  -14    4   24 o  195.313   7.5480  440.654   33.732   0.0000   0.0000  440.654   33.732  ?   ?   195.313   7.5480 0.000000 7.547986 
1 1 1  -14    4   25 o  195.324   7.5730  441.286   33.846   0.0000   0.0000  441.286   33.846  ?   ?   195.324   7.5730 0.000000 7.573018 
1 1 1  -14    4   26 o  112.985   6.9612  148.021   17.943   0.0000   0.0000  148.021   17.943  ?   ?   112.985   6.9612 0.000000 6.961213 
1 1 1  -14    4   27 o   94.467   13.420  107.886   28.246   0.0000   0.0000  107.886   28.246  ?   ?    94.467   13.420 0.000000 13.42026 
1 1 1  -14    4   28 o  127.695   12.651  196.065   36.548   0.0000   0.0000  196.065   36.548  ?   ?   127.695   12.651 0.000000 12.65107 
1 1 1  -14    4   29 o   69.561   15.190   61.298   23.542   0.0000   0.0000   61.298   23.542  ?   ?    69.561   15.190 0.000000 15.18962 
1 1 1  -14    4   30 o   66.100   7.7752   51.824   11.557   0.0000   0.0000   51.824   11.557  ?   ?    66.100   7.7752 0.000000 7.775248 
1 1 1  -14    4   31 o  125.528   7.2553  185.206   20.789   0.0000   0.0000  185.206   20.789  ?   ?   125.528   7.2553 0.000000 7.255262 
1 1 1  -14    4   32 o   81.980   7.4482   79.760   13.845   0.0000   0.0000   79.760   13.845  ?   ?    81.980   7.4482 0.000000 7.448249 
1 1 1  -14    4   33 o  117.450   8.7993  165.969   23.520   0.0000   0.0000  165.969   23.520  ?   ?   117.450   8.7993 0.000000 8.799346 
1 1 1  -14    4   34 o   30.758   10.234   11.203   8.4403   0.0000   0.0000   11.203   8.4403  ?   ?    30.758   10.234 0.000000 10.23389 
1 1 1  -14    4   35 o   94.357   7.4060  106.639   15.892   0.0000   0.0000  106.639   15.892  ?   ?    94.357   7.4060 0.000000 7.405988 
1 1 1  -14    4   36 o   33.979   14.133   8.6955   18.181   0.0000   0.0000   8.6955   18.181  ?   ?    33.979   14.133 0.000000 14.13343 
1 1 1  -14    4   37 o   45.252   10.936   26.877   11.218   0.0000   0.0000   26.877   11.218  ?   ?    45.252   10.936 0.000000 10.93629 
1 1 1  -14    5    1 o  677.320   23.138  5283.78  358.747   0.0000   0.0000  5283.78  358.747  ?   ?   677.320   23.138 0.000000 23.13840 
1 1 1  -14    5    2 o  1314.96   42.949 20104.26  1292.96   0.0000   0.0000 20104.26  1292.96  ?   ?   1314.96   42.949 0.000000 42.94934 
1 1 1  -14    5    3 o  742.222   25.099  6352.52  426.452   0.0000   0.0000  6352.52  426.452  ?   ?   742.222   25.099 0.000000 25.09935 
1 1 1  -14    5    4 o  880.066   29.305  8952.52  590.395   0.0000   0.0000  8952.52  590.395  ?   ?   880.066   29.305 0.000000 29.30450 
1 1 1  -14    5    5 o  255.586   11.955  751.416   69.852   0.0000   0.0000  751.416   69.852  ?   ?   255.586   11.955 0.000000 11.95503 
1 1 1  -14    5    6 o  628.011   21.747  4549.32  312.614   0.0000   0.0000  4549.32  312.614  ?   ?   628.011   21.747 0.000000 21.74691 
1 1 1  -14    5    7 f  418.394   11.215  2011.16  107.467  1957.82  152.142  2064.28  151.820  412.290   16.128  423.424   15.668 -11.13409 22.48542 
1 1 1  -14    5    8 o  233.040   8.1990  623.902   43.733  694.177   62.431  556.190   61.282  245.610   11.117  219.691   12.216 25.91840 16.51725 
1 1 1  -14    5    9 f  723.289   17.350  6029.83  287.688  6266.60  406.901  5793.19  406.805  735.052   24.180  706.367   25.162 28.68536 34.89746 
1 1 1  -14    5   10 o  107.416   7.0283  132.960   17.212  124.873   24.527  140.807   24.159  103.730   10.457  110.304   9.6512 -6.573997 14.23013 
1 1 1  -14    5   11 o  410.889   11.154  1942.75  104.963  1969.18  148.319  1916.24  148.560  412.890   15.698  407.244   15.944 5.645416 22.37502 
1 1 1  -14    5   12 o  429.375   11.534  2123.02  113.428  2292.99  160.262  1952.41  160.563  445.373   15.721  410.602   17.095 34.77124 23.22517 
1 1 1  -14    5   13 o  341.557   9.9942  1342.84   78.170  1529.98  110.381  1154.56  110.718  364.036   13.249  315.760   15.341 48.27536 20.27041 
1 1 1  -14    5   14 o  322.736   9.6810  1199.21   71.544  1205.01  100.759  1193.31  101.604  322.812   13.646  321.200   13.831 1.612274 19.42987 
1 1 1  -14    5   15 o  359.796   10.340  1491.76   85.194  1481.67  119.929  1502.04  121.044  357.618   14.660  360.062   14.695 -2.444366 20.75714 
1 1 1  -14    5   16 f  422.693   16.312  2077.11  157.768  2077.11  157.768   0.0000   0.0000  422.693   16.312  ?   ?  0.000000 16.31211 
1 1 1  -14    5   17 o  288.610   12.965  965.403   85.559  965.403   85.559   0.0000   0.0000  288.610   12.965  ?   ?  0.000000 12.96485 
1 1 1  -14    5   18 o  169.680   10.771  333.666   41.681  333.666   41.681   0.0000   0.0000  169.680   10.771  ?   ?  0.000000 10.77089 
1 1 1  -14    5   19 o   54.705   8.9324   35.367   10.816   33.528   15.079   37.316   15.522   52.759   12.634   55.688   12.470 -2.929379 17.75173 
1 1 1  -14    5   20 o  385.389   10.575  1717.63   93.339   0.0000   0.0000  1717.63   93.339  ?   ?   385.389   10.575 0.000000 10.57488 
1 1 1  -14    5   22 o  194.309   7.5387  435.611   33.517   0.0000   0.0000  435.611   33.517  ?   ?   194.309   7.5387 0.000000 7.538688 
1 1 1  -14    5   23 o   96.566   6.9359  107.946   15.252   0.0000   0.0000  107.946   15.252  ?   ?    96.566   6.9359 0.000000 6.935887 
1 1 1  -14    5   24 o  197.842   7.6098  452.314   34.450   0.0000   0.0000  452.314   34.450  ?   ?   197.842   7.6098 0.000000 7.609828 
1 1 1  -14    5   25 o  224.681   7.9658  584.431   40.964   0.0000   0.0000  584.431   40.964  ?   ?   224.681   7.9658 0.000000 7.965799 
1 1 1  -14    5   26 o  118.303   7.1487  162.398   19.297   0.0000   0.0000  162.398   19.297  ?   ?   118.303   7.1487 0.000000 7.148740 
1 1 1  -14    5   27 o   88.549   7.2578   91.476   14.604   0.0000   0.0000   91.476   14.604  ?   ?    88.549   7.2578 0.000000 7.257834 
1 1 1  -14    5   28 o  160.571   7.4333  300.372   27.288   0.0000   0.0000  300.372   27.288  ?   ?   160.571   7.4333 0.000000 7.433252 
1 1 1  -14    5   29 o  185.267   12.756  415.124   53.847   0.0000   0.0000  415.124   53.847  ?   ?   185.267   12.756 0.000000 12.75619 
1 1 1  -14    5   30 o  157.766   12.676  303.784   45.459   0.0000   0.0000  303.784   45.459  ?   ?   157.766   12.676 0.000000 12.67589 
1 1 1  -14    5   31 o   31.866   9.5834   12.268   7.5676   0.0000   0.0000   12.268   7.5676  ?   ?    31.866   9.5834 0.000000 9.583433 
1 1 1  -14    5   32 o   73.589   7.4501   64.417   12.395   0.0000   0.0000   64.417   12.395  ?   ?    73.589   7.4501 0.000000 7.450091 
1 1 1  -14    5   33 o   87.054   7.2094   90.038   14.259   0.0000   0.0000   90.038   14.259  ?   ?    87.054   7.2094 0.000000 7.209365 
1 1 1  -14    5   34 f   37.447   10.349   17.716   9.1797   0.0000   0.0000   17.716   9.1797  ?   ?    37.447   10.349 0.000000 10.34898 
1 1 1  -14    5   35 o   64.960   9.1696   52.171   13.276   0.0000   0.0000   52.171   13.276  ?   ?    64.960   9.1696 0.000000 9.169590 
1 1 1  -14    5   37 o   67.777   7.8316   56.076   11.945   0.0000   0.0000   56.076   11.945  ?   ?    67.777   7.8316 0.000000 7.831593 
1 1 1  -14    6    1 o  815.750   27.269  7676.65  509.237   0.0000   0.0000  7676.65  509.237  ?   ?   815.750   27.269 0.000000 27.26937 
1 1 1  -14    6    2 o  886.344   29.463  9074.52  597.819   0.0000   0.0000  9074.52  597.819  ?   ?   886.344   29.463 0.000000 29.46267 
1 1 1  -14    6    3 o  344.359   13.970  1363.67  110.053   0.0000   0.0000  1363.67  110.053  ?   ?   344.359   13.970 0.000000 13.96988 
1 1 1  -14    6    4 o  756.841   25.578  6612.81  443.138   0.0000   0.0000  6612.81  443.138  ?   ?   756.841   25.578 0.000000 25.57762 
1 1 1  -14    6    5 o  525.496   18.817  3180.96  226.322   0.0000   0.0000  3180.96  226.322  ?   ?   525.496   18.817 0.000000 18.81741 
1 1 1  -14    6    6 o  1099.96   36.353 14103.94  915.403   0.0000   0.0000 14103.94  915.403  ?   ?   1099.96   36.353 0.000000 36.35253 
1 1 1  -14    6    7 o  664.704   22.892  5108.40  348.310   0.0000   0.0000  5108.40  348.310  ?   ?   664.704   22.892 0.000000 22.89218 
1 1 1  -14    6    8 o  402.540   10.945  1862.51  100.910  1912.29  142.937  1813.05  142.482  407.346   15.334  396.567   15.704 10.77887 21.94863 
1 1 1  -14    6    9 o  303.909   9.2562  1061.47   64.412  1034.89   91.313  1087.81   90.873  299.646   13.326  307.274   12.930 -7.628845 18.56783 
1 1 1  -14    6   10 o  583.372   14.478  3920.23  193.615  4288.19  274.023  3553.40  273.604  608.557   19.668  553.324   21.611 55.23346 29.22109 
1 1 1  -14    6   11 o  356.157   10.171  1459.27   82.957  1562.71  117.500  1356.46  117.137  367.994   13.954  342.640   14.949 25.35440 20.44913 
1 1 1  -14    6   12 o  134.766   10.188  210.032   31.243   0.0000   0.0000  210.032   31.243  ?   ?   134.766   10.188 0.000000 10.18833 
1 1 1  -14    6   13 o  263.001   8.7343  795.852   52.587  889.757   74.522  702.710   74.219  277.692   11.733  246.498   13.182 31.19392 17.64724 
1 1 1  -14    6   14 o  284.899   9.0812  934.318   59.235  965.091   83.706  903.451   83.835  288.984   12.666  279.501   13.121 9.483124 18.23678 
1 1 1  -14    6   15 o   57.415   8.6129   38.742   10.987   32.987   14.835   45.732   16.351   52.425   12.517   61.941   11.948 -9.515339 17.30438 
1 1 1  -14    6   16 o   55.166   12.335   36.525   15.208   0.0000   0.0000   36.525   15.208  ?   ?    55.166   12.335 0.000000 12.33507 
1 1 1  -14    6   17 o  271.499   12.701  854.412   78.834  854.412   78.834   0.0000   0.0000  271.499   12.701  ?   ?  0.000000 12.70139 
1 1 1  -14    6   18 o  261.226   12.463  791.536   74.419  791.536   74.419   0.0000   0.0000  261.226   12.463  ?   ?  0.000000 12.46295 
1 1 1  -14    6   19 o  266.696   12.573  825.894   76.651  825.894   76.651   0.0000   0.0000  266.696   12.573  ?   ?  0.000000 12.57257 
1 1 1  -14    6   20 o  203.088   11.403  478.755   52.876  478.755   52.876   0.0000   0.0000  203.088   11.403  ?   ?  0.000000 11.40312 
1 1 1  -14    6   21 o  124.111   6.9705  177.809   19.753   0.0000   0.0000  177.809   19.753  ?   ?   124.111   6.9705 0.000000 6.970484 
1 1 1  -14    6   22 o  158.629   7.1576  290.366   25.962   0.0000   0.0000  290.366   25.962  ?   ?   158.629   7.1576 0.000000 7.157636 
1 1 1  -14    6   23 o  132.420   7.0416  202.568   21.299   0.0000   0.0000  202.568   21.299  ?   ?   132.420   7.0416 0.000000 7.041550 
1 1 1  -14    6   24 o  151.794   11.660  269.967   40.265   0.0000   0.0000  269.967   40.265  ?   ?   151.794   11.660 0.000000 11.66044 
1 1 1  -14    6   25 o   40.149   8.6511   19.383   7.7273   0.0000   0.0000   19.383   7.7273  ?   ?    40.149   8.6511 0.000000 8.651124 
1 1 1  -14    6   26 o  169.646   7.4324  333.797   28.835   0.0000   0.0000  333.797   28.835  ?   ?   169.646   7.4324 0.000000 7.432418 
1 1 1  -14    6   27 o   97.476   12.749  114.578   27.806   0.0000   0.0000  114.578   27.806  ?   ?    97.476   12.749 0.000000 12.74894 
1 1 1  -14    6   28 o  213.344   8.0521  531.570   39.310   0.0000   0.0000  531.570   39.310  ?   ?   213.344   8.0521 0.000000 8.052065 
1 1 1  -14    6   29 o   45.963   8.6915   25.565   8.8227   0.0000   0.0000   25.565   8.8227  ?   ?    45.963   8.6915 0.000000 8.691501 
1 1 1  -14    6   30 o   22.704   10.324  -6.2977   11.751   0.0000   0.0000  -6.2977   11.751  ?   ?    22.704   10.324 0.000000 10.32414 
1 1 1  -14    6   31 o   92.040   13.492  106.641   27.623   0.0000   0.0000  106.641   27.623  ?   ?    92.040   13.492 0.000000 13.49227 
1 1 1  -14    6   32 o   62.055   8.0157   46.286   11.137   0.0000   0.0000   46.286   11.137  ?   ?    62.055   8.0157 0.000000 8.015671 
1 1 1  -14    6   33 o   28.841   9.7620   9.5627   7.6770   0.0000   0.0000   9.5627   7.6770  ?   ?    28.841   9.7620 0.000000 9.761966 
1 1 1  -14    6   34 o   24.397   9.2401   5.5088   7.0954   0.0000   0.0000   5.5088   7.0954  ?   ?    24.397   9.2401 0.000000 9.240103 
1 1 1  -14    6   35 o   24.470   9.2628   5.6751   7.1283   0.0000   0.0000   5.6751   7.1283  ?   ?    24.470   9.2628 0.000000 9.262837 
1 1 1  -14    6   36 o   55.371   9.5820   38.656   11.723   0.0000   0.0000   38.656   11.723  ?   ?    55.371   9.5820 0.000000 9.582017 
1 1 1  -14    7    1 o  330.314   13.470  1254.43  101.783   0.0000   0.0000  1254.43  101.783  ?   ?   330.314   13.470 0.000000 13.46976 
1 1 1  -14    7    2 o  388.612   14.995  1736.82  133.334   0.0000   0.0000  1736.82  133.334  ?   ?   388.612   14.995 0.000000 14.99483 
1 1 1  -14    7    3 o  489.369   17.747  2756.49  198.770   0.0000   0.0000  2756.49  198.770  ?   ?   489.369   17.747 0.000000 17.74739 
1 1 1  -14    7    4 o  748.660   25.337  6473.71  434.222   0.0000   0.0000  6473.71  434.222  ?   ?   748.660   25.337 0.000000 25.33693 
1 1 1  -14    7    5 o  412.262   15.744  1956.56  148.519   0.0000   0.0000  1956.56  148.519  ?   ?   412.262   15.744 0.000000 15.74380 
1 1 1  -14    7    6 f  1175.19   38.886 16174.16  1046.16   0.0000   0.0000 16174.16  1046.16  ?   ?   1175.19   38.886 0.000000 38.88559 
1 1 1  -14    7    7 o  317.868   13.416  1163.58   97.541   0.0000   0.0000  1163.58   97.541  ?   ?   317.868   13.416 0.000000 13.41588 
1 1 1  -14    7    8 o  430.744   11.494  2133.58  113.396  2121.17  160.613  2145.92  160.120  428.779   16.370  431.302   16.223 -2.522766 23.04720 
1 1 1  -14    7    9 o  170.443   7.5170  334.053   29.299  376.635   41.859  293.153   41.024  180.781   10.141  159.300   11.307 21.48102 15.18859 
1 1 1  -14    7   10 o  654.066   15.951  4935.67  239.171  4937.11  338.431  4934.22  338.046  651.619   22.690  651.436   22.671 0.1830444 32.07521 
1 1 1  -14    7   11 o  515.982   13.180  3069.17  155.769  3148.53  220.512  2990.12  220.069  521.186   18.485  507.748   18.940 13.43796 26.46546 
1 1 1  -14    7   12 o  329.900   9.7522  1252.50   73.673  1283.78  104.374  1221.45  104.006  333.354   13.687  325.091   13.989 8.263245 19.57077 
1 1 1  -14    7   13 o  421.496   11.413  2047.67  110.179  2179.10  156.066  1917.08  155.567  433.760   15.721  406.530   16.728 27.23026 22.95625 
1 1 1  -14    7   14 o  247.992   8.5400  707.868   48.478  737.213   68.739  678.828   68.380  252.598   11.904  242.291   12.352 10.30685 17.15432 
1 1 1  -14    7   15 o   43.774   8.5280   22.792   8.2500   2.4804   12.260   39.601   11.153   28.208   11.658   58.051   8.6440 -29.84331 14.51299 
1 1 1  -14    7   16 o  340.859   10.062  1339.95   78.539  1371.15  110.901  1308.57  111.242  343.798   14.101  335.736   14.488 8.062256 20.21714 
1 1 1  -14    7   17 o  114.408   7.4326  151.145   19.388  165.263   27.196  136.555   27.648  119.310   10.036  108.167   11.317 11.14279 15.12634 
1 1 1  -14    7   18 o  167.177   10.952  324.164   41.743  324.164   41.743   0.0000   0.0000  167.177   10.952  ?   ?  0.000000 10.95225 
1 1 1  -14    7   19 o   64.308   11.991   49.382   17.027   49.382   17.027   0.0000   0.0000   64.308   11.991  ?   ?  0.000000 11.99114 
1 1 1  -14    7   20 o  128.912   10.623  193.371   31.116  193.371   31.116   0.0000   0.0000  128.912   10.623  ?   ?  0.000000 10.62340 
1 1 1  -14    7   21 o  114.960   6.9117  152.633   18.131   0.0000   0.0000  152.633   18.131  ?   ?   114.960   6.9117 0.000000 6.911689 
1 1 1  -14    7   22 o  176.521   7.3659  359.603   29.742   0.0000   0.0000  359.603   29.742  ?   ?   176.521   7.3659 0.000000 7.365868 
1 1 1  -14    7   23 o  174.297   7.3894  350.860   29.459   0.0000   0.0000  350.860   29.459  ?   ?   174.297   7.3894 0.000000 7.389416 
1 1 1  -14    7   24 o  169.098   7.2250  330.514   27.943   0.0000   0.0000  330.514   27.943  ?   ?   169.098   7.2250 0.000000 7.224967 
1 1 1  -14    7   25 o  149.287   7.2185  258.111   24.631   0.0000   0.0000  258.111   24.631  ?   ?   149.287   7.2185 0.000000 7.218545 
1 1 1  -14    7   26 o   89.472   7.2319   93.271   14.707   0.0000   0.0000   93.271   14.707  ?   ?    89.472   7.2319 0.000000 7.231949 
1 1 1  -14    7   27 o  161.269   7.3514  302.521   27.107   0.0000   0.0000  302.521   27.107  ?   ?   161.269   7.3514 0.000000 7.351390 
1 1 1  -14    7   28 o   85.283   13.458   89.413   25.440   0.0000   0.0000   89.413   25.440  ?   ?    85.283   13.458 0.000000 13.45815 
1 1 1  -14    7   29 o   89.178   7.2106   93.317   14.616   0.0000   0.0000   93.317   14.616  ?   ?    89.178   7.2106 0.000000 7.210617 
1 1 1  -14    7   30 o  120.029   12.674  177.066   34.347   0.0000   0.0000  177.066   34.347  ?   ?   120.029   12.674 0.000000 12.67362 
1 1 1  -14    7   31 o   75.672   15.076   74.371   25.233   0.0000   0.0000   74.371   25.233  ?   ?    75.672   15.076 0.000000 15.07556 
1 1 1  -14    7   32 o   85.128   14.705   94.297   27.659   0.0000   0.0000   94.297   27.659  ?   ?    85.128   14.705 0.000000 14.70470 
1 1 1  -14    7   33 f   42.119   15.299   21.137   19.082   0.0000   0.0000   21.137   19.082  ?   ?    42.119   15.299 0.000000 15.29947 
1 1 1  -14    7   34 o   64.786   7.6975   50.583   11.209   0.0000   0.0000   50.583   11.209  ?   ?    64.786   7.6975 0.000000 7.697466 
1 1 1  -14    7   35 o   21.451   8.5815   3.1696   6.3919   0.0000   0.0000   3.1696   6.3919  ?   ?    21.451   8.5815 0.000000 8.581461 
1 1 1  -14    7   36 o   40.030   14.897   19.827   18.272   0.0000   0.0000   19.827   18.272  ?   ?    40.030   14.897 0.000000 14.89745 
1 1 1  -14    8    1 o  185.338   10.391  395.325   43.972   0.0000   0.0000  395.325   43.972  ?   ?   185.338   10.391 0.000000 10.39081 
1 1 1  -14    8    2 f  325.663   13.374  1219.68   99.631   0.0000   0.0000  1219.68   99.631  ?   ?   325.663   13.374 0.000000 13.37373 
1 1 1  -14    8    3 o  533.657   18.947  3280.32  231.421   0.0000   0.0000  3280.32  231.421  ?   ?   533.657   18.947 0.000000 18.94657 
1 1 1  -14    8    4 o  729.194   24.740  6144.54  412.971   0.0000   0.0000  6144.54  412.971  ?   ?   729.194   24.740 0.000000 24.74043 
1 1 1  -14    8    5 o  355.566   14.257  1455.38  115.971   0.0000   0.0000  1455.38  115.971  ?   ?   355.566   14.257 0.000000 14.25651 
1 1 1  -14    8    6 o  505.898   18.313  2952.79  212.031   0.0000   0.0000  2952.79  212.031  ?   ?   505.898   18.313 0.000000 18.31275 
1 1 1  -14    8    7 o  380.889   10.581  1667.59   92.300  1749.39  130.749  1586.33  130.317  389.629   14.664  370.901   15.360 18.72745 21.23599 
1 1 1  -14    8    8 o  381.899   10.619  1677.02   92.879  1748.58  131.619  1606.04  131.083  389.401   14.771  373.076   15.360 16.32547 21.30965 
1 1 1  -14    8    9 o  358.454   10.220  1477.72   83.893  1502.33  118.874  1453.31  118.413  360.836   14.400  354.860   14.587 5.976257 20.49710 
1 1 1  -14    8   10 o  446.971   11.841  2300.47  121.226  2507.87  171.701  2094.33  171.179  465.807   16.104  425.272   17.596 40.53491 23.85284 
1 1 1  -14    8   11 f  304.340   9.3374  1065.57   65.069  1069.02   92.334  1062.16   91.711  304.267   13.269  303.295   13.222 0.9718018 18.73239 
1 1 1  -14    8   12 o  505.783   13.014  2951.62  150.771  3000.50  213.489  2902.99  212.957  508.313   18.351  499.881   18.616 8.432159 26.14024 
1 1 1  -14    8   13 o  314.793   9.5419  1140.90   68.779  1161.51   97.498  1120.48   97.041  316.939   13.450  311.244   13.634 5.694977 19.15114 
1 1 1  -14    8   14 o  165.222   7.6037  314.342   28.723  279.383   40.964  348.152   40.285  155.247   11.594  173.600   10.167 -18.35271 15.42040 
1 1 1  -14    8   15 o  160.835   7.5835  297.996   27.882  317.500   39.843  279.279   39.032  165.649   10.547  155.244   11.039 10.40575 15.26773 
1 1 1  -14    8   16 o  370.511   10.579  1584.45   89.761  1597.83  127.110  1571.15  126.773  370.791   14.985  367.647   15.074 3.143677 21.25449 
1 1 1  -14    8   17 o  234.648   8.4800  634.673   45.541  601.990   64.340  667.486   64.468  227.792   12.367  240.033   11.752 -12.24168 17.06024 
1 1 1  -14    8   18 o  304.698   9.5517  1071.61   66.637  1106.51   94.125  1036.55   94.352  308.615   13.336  298.532   13.824 10.08331 19.20811 
1 1 1  -14    8   19 o  218.983   11.797  556.623   59.005  556.623   59.005   0.0000   0.0000  218.983   11.797  ?   ?  0.000000 11.79748 
1 1 1  -14    8   20 o  245.329   12.311  699.688   69.019  699.688   69.019   0.0000   0.0000  245.329   12.311  ?   ?  0.000000 12.31140 
1 1 1  -14    8   21 o  104.966   8.9151  128.059   21.249   0.0000   0.0000  128.059   21.249  ?   ?   104.966   8.9151 0.000000 8.915075 
1 1 1  -14    8   22 o  133.131   9.0809  205.697   27.549   0.0000   0.0000  205.697   27.549  ?   ?   133.131   9.0809 0.000000 9.080857 
1 1 1  -14    8   23 o  295.240   9.1374  1009.57   61.770   0.0000   0.0000  1009.57   61.770  ?   ?   295.240   9.1374 0.000000 9.137444 
1 1 1  -14    8   24 o  232.566   8.1666  626.315   43.472   0.0000   0.0000  626.315   43.472  ?   ?   232.566   8.1666 0.000000 8.166573 
1 1 1  -14    8   25 o   44.025   9.7395   23.429   9.5689   0.0000   0.0000   23.429   9.5689  ?   ?    44.025   9.7395 0.000000 9.739505 
1 1 1  -14    8   26 o  105.343   7.1754  129.135   17.225   0.0000   0.0000  129.135   17.225  ?   ?   105.343   7.1754 0.000000 7.175419 
1 1 1  -14    8   27 o   68.938   7.5150   55.858   11.684   0.0000   0.0000   55.858   11.684  ?   ?    68.938   7.5150 0.000000 7.514991 
1 1 1  -14    8   28 o  136.010   7.0874  215.752   22.022   0.0000   0.0000  215.752   22.022  ?   ?   136.010   7.0874 0.000000 7.087441 
1 1 1  -14    8   29 o  151.062   7.2534  266.929   25.045   0.0000   0.0000  266.929   25.045  ?   ?   151.062   7.2534 0.000000 7.253389 
1 1 1  -14    8   30 o   37.547   9.4609   17.384   8.1388   0.0000   0.0000   17.384   8.1388  ?   ?    37.547   9.4609 0.000000 9.460867 
1 1 1  -14    8   31 o  110.680   7.0655  144.295   17.834   0.0000   0.0000  144.295   17.834  ?   ?   110.680   7.0655 0.000000 7.065534 
1 1 1  -14    8   32 o   45.638   8.7201   25.586   8.7907   0.0000   0.0000   25.586   8.7907  ?   ?    45.638   8.7201 0.000000 8.720074 
1 1 1  -14    8   33 o   69.713   15.615   65.489   24.334   0.0000   0.0000   65.489   24.334  ?   ?    69.713   15.615 0.000000 15.61535 
1 1 1  -14    8   34 o   62.544   16.156   54.630   23.326   0.0000   0.0000   54.630   23.326  ?   ?    62.544   16.156 0.000000 16.15574 
1 1 1  -14    8   35 o   41.089   14.863   21.335   17.983   0.0000   0.0000   21.335   17.983  ?   ?    41.089   14.863 0.000000 14.86275 
1 1 1  -14    9    1 f  682.044   16.358  5345.43  255.764  5405.22  362.345  5286.06  361.067  684.609   23.121  676.979   23.300 7.629089 32.82495 
1 1 1  -14    9    2 o  456.109   16.742  2394.66  174.762   0.0000   0.0000  2394.66  174.762  ?   ?   456.109   16.742 0.000000 16.74240 
1 1 1  -14    9    3 f  313.803   9.3074  1130.84   66.881  1066.69   95.120  1193.57   94.058  304.425   13.665  322.136   12.762 -17.71133 18.69733 
1 1 1  -14    9    4 o  427.713   11.349  2101.96  111.175  2178.00  158.114  2027.60  156.352  434.888   15.886  419.533   16.288 15.35522 22.75238 
1 1 1  -14    9    5 o   95.659   9.9224  106.171   21.444   0.0000   0.0000  106.171   21.444  ?   ?    95.659   9.9224 0.000000 9.922423 
1 1 1  -14    9    6 o  820.964   19.401  7777.54  365.126  8092.69  516.908  7463.71  515.826  834.370   27.060  800.798   28.142 33.57184 39.04139 
1 1 1  -14    9    7 o  716.160   17.209  5914.77  282.537  6030.29  399.899  5799.64  399.238  720.574   24.243  706.473   24.689 14.10150 34.60187 
1 1 1  -14    9    8 o  442.258   11.727  2250.76  118.786  2337.15  168.294  2165.00  167.685  449.846   16.347  432.819   16.933 17.02698 23.53571 
1 1 1  -14    9    9 o  198.988   7.8434  455.310   35.709  450.454   50.888  460.020   50.122  197.585   11.282  199.712   10.990 -2.126968 15.74973 
1 1 1  -14    9   10 o   81.646   7.3282   77.144   13.570   64.134   19.936   88.376   18.524   73.668   12.234   87.189   9.4171 -13.52086 15.43847 
1 1 1  -14    9   11 o  532.776   13.551  3275.73  165.378  3447.29  234.074  3104.74  233.686  544.877   18.767  516.700   19.765 28.17719 27.25562 
1 1 1  -14    9   12 o  274.035   8.9117  864.193   55.910  901.879   79.450  827.223   78.692  279.434   12.434  267.521   12.869 11.91278 17.89453 
1 1 1  -14    9   13 o  123.665   7.2426  176.266   20.443  164.272   29.228  187.752   28.602  118.944   10.838  127.354   9.8740 -8.409485 14.66149 
1 1 1  -14    9   14 o   83.579   7.4711   80.912   14.164   75.067   20.365   86.388   19.712   79.890   11.446   86.015   10.195 -6.125305 15.32823 
1 1 1  -14    9   15 o  178.146   7.7893  365.596   31.734  364.506   45.376  366.640   44.396  177.405   11.215  177.971   10.935 -0.5657501 15.66321 
1 1 1  -14    9   16 o  159.369   7.5969  292.742   27.675  292.976   39.309  292.513   38.971  158.978   10.851  158.865   10.764 0.1123047 15.28428 
1 1 1  -14    9   17 o  365.471   10.539  1542.87   88.208  1505.20  125.008  1580.22  124.484  359.486   15.203  368.516   14.765 -9.029694 21.19322 
1 1 1  -14    9   18 o  265.308   12.781  817.515   77.504  817.515   77.504   0.0000   0.0000  265.308   12.781  ?   ?  0.000000 12.78075 
1 1 1  -14    9   19 f  119.214   7.6009  164.242   20.664  172.779   29.227  155.710   29.220  121.833   10.569  115.504   11.175 6.329628 15.38119 
1 1 1  -14    9   21 o  238.489   12.292  662.523   66.977  662.523   66.977   0.0000   0.0000  238.489   12.292  ?   ?  0.000000 12.29202 
1 1 1  -14    9   22 o  132.718   9.1119  204.529   27.555   0.0000   0.0000  204.529   27.555  ?   ?   132.718   9.1119 0.000000 9.111932 
1 1 1  -14    9   23 o  207.197   10.413  499.708   49.303   0.0000   0.0000  499.708   49.303  ?   ?   207.197   10.413 0.000000 10.41321 
1 1 1  -14    9   24 o   55.234   8.7788   36.204   10.744   0.0000   0.0000   36.204   10.744  ?   ?    55.234   8.7788 0.000000 8.778770 
1 1 1  -14    9   25 o  112.278   7.1580  146.411   18.328   0.0000   0.0000  146.411   18.328  ?   ?   112.278   7.1580 0.000000 7.157970 
1 1 1  -14    9   26 o  106.265   7.0729  131.423   17.132   0.0000   0.0000  131.423   17.132  ?   ?   106.265   7.0729 0.000000 7.072891 
1 1 1  -14    9   27 o   89.847   7.0916   94.312   14.488   0.0000   0.0000   94.312   14.488  ?   ?    89.847   7.0916 0.000000 7.091559 
1 1 1  -14    9   28 o   22.870   8.6126   4.5821   6.1444   0.0000   0.0000   4.5821   6.1444  ?   ?    22.870   8.6126 0.000000 8.612581 
1 1 1  -14    9   29 o   42.628   8.8440   22.159   8.3590   0.0000   0.0000   22.159   8.3590  ?   ?    42.628   8.8440 0.000000 8.843975 
1 1 1  -14    9   30 o  154.337   7.2966  279.810   25.743   0.0000   0.0000  279.810   25.743  ?   ?   154.337   7.2966 0.000000 7.296597 
1 1 1  -14    9   31 o   56.434   8.2152   38.414   10.316   0.0000   0.0000   38.414   10.316  ?   ?    56.434   8.2152 0.000000 8.215171 
1 1 1  -14    9   32 o  120.945   7.0597  172.725   19.489   0.0000   0.0000  172.725   19.489  ?   ?   120.945   7.0597 0.000000 7.059651 
1 1 1  -14    9   33 o   47.102   8.4549   27.224   8.7940   0.0000   0.0000   27.224   8.7940  ?   ?    47.102   8.4549 0.000000 8.454933 
1 1 1  -14    9   34 o   59.538   8.0189   43.105   10.667   0.0000   0.0000   43.105   10.667  ?   ?    59.538   8.0189 0.000000 8.018935 
1 1 1  -14   10    1 o  329.589   9.5232  1247.38   71.878  1217.86  102.279  1276.19  101.035  325.341   13.744  333.098   13.258 -7.756317 19.09655 
1 1 1  -14   10    2 o  551.401   13.702  3492.85  173.204  3482.50  245.608  3503.10  244.293  549.605   19.525  551.256   19.361 -1.651306 27.49673 
1 1 1  -14   10    3 o   69.785   7.6236   56.530   11.998   64.411   18.143   50.405   15.994   74.099   11.015   65.362   11.069 8.736809 15.61606 
1 1 1  -14   10    4 o  121.892   7.0344  170.999   19.573  156.473   28.322  184.279   27.080  116.240   10.750  126.358   9.4162 -10.11885 14.29097 
1 1 1  -14   10    5 o  1008.72   23.439 11777.86  542.023 12365.08  767.629 11193.97  765.447  1028.40   32.602  977.467   34.212 50.93311 47.25842 
1 1 1  -14   10    6 o  548.867   13.718  3466.32  172.600  3589.68  245.051  3344.88  243.148  557.200   19.213  537.708   19.759 19.49188 27.56011 
1 1 1  -14   10    7 o  660.197   16.023  5025.61  242.506  5189.31  343.664  4863.25  342.251  668.601   22.454  646.987   23.113 21.61371 32.22345 
1 1 1  -14   10    8 o  331.459   9.7196  1263.48   73.775  1285.82  104.793  1241.53  103.881  333.834   13.722  328.005   13.846 5.829285 19.49418 
1 1 1  -14   10    9 o  441.639   11.721  2246.16  118.560  2454.52  168.247  2040.64  167.096  460.777   15.952  419.738   17.403 41.03900 23.60802 
1 1 1  -14   10   10 o  347.954   10.068  1393.49   80.222  1451.63  113.896  1336.26  113.010  354.462   14.044  339.965   14.534 14.49670 20.21094 
1 1 1  -14   10   11 o  219.078   8.1452  552.192   40.836  544.388   58.204  559.757   57.308  217.085   11.739  220.186   11.392 -3.100861 16.35835 
1 1 1  -14   10   12 o   45.912   8.5079   25.002   8.6249   9.3168   14.845   32.994   10.597   34.706   13.312   52.827   9.0773 -18.12126 16.11216 
1 1 1  -14   10   13 o   49.039   8.2571   28.399   8.9532   26.990   13.218   29.594   12.170   47.470   12.110   49.719   10.972 -2.248497 16.34092 
1 1 1  -14   10   14 o  191.392   7.8738  421.857   34.473  453.074   49.196  391.741   48.320  197.945   10.883  183.917   11.518 14.02895 15.84680 
1 1 1  -14   10   15 o  285.562   9.1759  939.957   59.991  953.294   85.284  926.895   84.402  286.777   13.006  282.758   13.056 4.018921 18.42898 
1 1 1  -14   10   16 o  116.430   7.4258  156.520   19.717  157.798   28.502  155.347   27.305  116.438   10.801  115.584   10.416 0.8538208 15.00529 
1 1 1  -14   10   17 o  309.609   13.759  1114.29   97.409  1114.29   97.409   0.0000   0.0000  309.609   13.759  ?   ?  0.000000 13.75850 
1 1 1  -14   10   18 o  264.547   8.9650  807.537   54.291  814.114   77.175  801.093   76.388  264.730   12.754  262.607   12.727 2.122864 18.01781 
1 1 1  -14   10   19 o  207.560   11.738  500.496   55.624   0.0000   0.0000  500.496   55.624  ?   ?   207.560   11.738 0.000000 11.73806 
1 1 1  -14   10   20 o  197.558   8.1709  450.653   36.925  429.960   52.095  471.546   52.346  192.175   11.883  201.412   11.383 -9.236984 16.45576 
1 1 1  -14   10   21 o   58.009   12.657   40.625   16.358   40.625   16.358   0.0000   0.0000   58.009   12.657  ?   ?  0.000000 12.65746 
1 1 1  -14   10   22 o  229.226   10.953  611.550   57.388   0.0000   0.0000  611.550   57.388  ?   ?   229.226   10.953 0.000000 10.95251 
1 1 1  -14   10   23 o   92.714   9.4670  100.674   19.839   0.0000   0.0000  100.674   19.839  ?   ?    92.714   9.4670 0.000000 9.466985 
1 1 1  -14   10   25 o  227.181   7.9456  599.653   41.317   0.0000   0.0000  599.653   41.317  ?   ?   227.181   7.9456 0.000000 7.945643 
1 1 1  -14   10   26 o  131.848   7.1264  202.193   21.460   0.0000   0.0000  202.193   21.460  ?   ?   131.848   7.1264 0.000000 7.126410 
1 1 1  -14   10   27 o   11.463   5.5700  -8.0101   4.6258   0.0000   0.0000  -8.0101   4.6258  ?   ?    11.463   5.5700 0.000000 5.570029 
1 1 1  -14   10   28 o   34.986   9.4368   14.927   7.7412   0.0000   0.0000   14.927   7.7412  ?   ?    34.986   9.4368 0.000000 9.436799 
1 1 1  -14   10   29 o   94.552   7.1242  105.017   15.328   0.0000   0.0000  105.017   15.328  ?   ?    94.552   7.1242 0.000000 7.124178 
1 1 1  -14   10   30 o   54.558   8.1133   35.804   9.8391   0.0000   0.0000   35.804   9.8391  ?   ?    54.558   8.1133 0.000000 8.113342 
1 1 1  -14   10   31 f  118.877   7.0720  166.605   19.185   0.0000   0.0000  166.605   19.185  ?   ?   118.877   7.0720 0.000000 7.071979 
1 1 1  -14   10   32 o   87.756   7.0734   91.214   14.109   0.0000   0.0000   91.214   14.109  ?   ?    87.756   7.0734 0.000000 7.073377 
1 1 1  -14   10   33 o   10.103   4.9962  -9.5581   4.2642   0.0000   0.0000  -9.5581   4.2642  ?   ?    10.103   4.9962 0.000000 4.996160 
1 1 1  -14   11    1 o  503.657   12.768  2915.53  147.305  2873.82  209.259  2956.49  207.396  499.324   18.312  506.529   17.889 -7.204224 25.59963 
1 1 1  -14   11    2 o   96.193   6.9739  106.691   15.274  116.034   22.361   98.519   20.914  100.060   9.8770   92.097   10.070 7.962959 14.10513 
1 1 1  -14   11    3 o  109.964   6.9359  139.262   17.396  127.608   25.283  149.738   23.972  104.879   10.664  113.842   9.2654 -8.963509 14.12676 
1 1 1  -14   11    4 o  749.168   17.822  6470.48  306.086  6698.57  433.776  6244.29  431.972  759.770   24.939  733.234   25.739 26.53638 35.83882 
1 1 1  -14   11    5 o  401.193   10.865  1850.73   99.831  1900.34  142.168  1802.47  140.218  405.916   15.305  395.277   15.504 10.63889 21.78609 
1 1 1  -14   11    6 o  610.137   14.991  4289.15  209.676  4290.27  297.661  4288.04  295.406  608.233   21.381  608.127   21.222 0.1057129 30.12531 
1 1 1  -14   11    7 o  348.974   9.9817  1400.63   79.772  1423.55  113.831  1378.52  111.825  351.222   14.167  345.618   14.144 5.603912 20.01860 
1 1 1  -14   11    8 o  462.099   12.074  2459.48  127.799  2520.25  181.634  2399.90  179.850  466.675   17.006  455.315   17.262 11.35959 24.23191 
1 1 1  -14   11    9 o  120.154   7.1677  166.337   19.653  160.022   28.459  172.094   27.174  117.463   10.686  121.956   9.8020 -4.492653 14.50040 
1 1 1  -14   11   10 o  219.326   8.1012  553.386   40.662  502.001   58.156  602.534   56.876  208.380   12.228  228.547   10.887 -20.16699 16.37207 
1 1 1  -14   11   11 o   63.301   7.7253   46.713   10.978   45.872   16.348   47.403   14.816   62.064   11.923   63.332   10.578 -1.267895 15.93926 
1 1 1  -14   11   12 o  333.402   9.8762  1280.46   75.401  1250.42  107.154  1309.92  106.120  328.579   14.259  336.431   13.789 -7.852417 19.83584 
1 1 1  -14   11   13 o  552.468   14.014  3533.28  177.348  3807.67  251.248  3260.80  250.371  571.078   19.219  527.634   20.740 43.44354 28.27530 
1 1 1  -14   11   14 o  524.075   13.478  3180.15  161.796  3389.57  229.285  2972.43  228.346  538.637   18.596  503.720   19.813 34.91751 27.17330 
1 1 1  -14   11   15 o  170.204   7.7353  333.872   30.103  348.418   43.134  320.060   42.031  173.422   10.905  166.154   11.098 7.267990 15.55922 
1 1 1  -14   11   16 o  448.757   17.285  2354.33  177.487  2354.33  177.487   0.0000   0.0000  448.757   17.285  ?   ?  0.000000 17.28500 
1 1 1  -14   11   17 o  368.014   10.620  1565.25   89.501  1591.90  126.985  1538.95  126.166  369.625   15.018  363.353   15.180 6.272644 21.35322 
1 1 1  -14   11   18 o  108.025   10.490  136.052   25.650   0.0000   0.0000  136.052   25.650  ?   ?   108.025   10.490 0.000000 10.48969 
1 1 1  -14   11   19 o  101.683   7.6041  119.713   17.597  159.283   25.653   84.547   24.183  117.062   9.6448   84.398   12.909 32.66405 16.11408 
1 1 1  -14   11   20 o  149.527   11.207  260.519   38.136  260.519   38.136   0.0000   0.0000  149.527   11.207  ?   ?  0.000000 11.20706 
1 1 1  -14   11   21 o  260.469   9.0323  784.912   53.851  711.623   76.014  858.756   76.301  246.578   13.499  271.404   12.295 -24.82523 18.25924 
1 1 1  -14   11   22 o  226.254   8.2636  592.249   42.789  481.239   63.965  682.160   57.566  202.174   13.885  242.204   10.392 -40.02930 17.34348 
1 1 1  -14   11   23 o  195.909   10.307  447.759   46.126   0.0000   0.0000  447.759   46.126  ?   ?   195.909   10.307 0.000000 10.30690 
1 1 1  -14   11   26 o   53.141   9.9286   34.170   11.651   0.0000   0.0000   34.170   11.651  ?   ?    53.141   9.9286 0.000000 9.928604 
1 1 1  -14   11   27 o  102.457   7.0092  122.621   16.364   0.0000   0.0000  122.621   16.364  ?   ?   102.457   7.0092 0.000000 7.009153 
1 1 1  -14   11   28 o   96.284   12.846  113.877   27.647   0.0000   0.0000  113.877   27.647  ?   ?    96.284   12.846 0.000000 12.84553 
1 1 1  -14   11   29 o  112.121   6.9469  147.427   17.768   0.0000   0.0000  147.427   17.768  ?   ?   112.121   6.9469 0.000000 6.946928 
1 1 1  -14   11   30 o  101.343   6.9386  120.875   16.023   0.0000   0.0000  120.875   16.023  ?   ?   101.343   6.9386 0.000000 6.938569 
1 1 1  -14   11   31 o   71.827   7.2893   61.311   11.836   0.0000   0.0000   61.311   11.836  ?   ?    71.827   7.2893 0.000000 7.289255 
1 1 1  -14   11   32 o   39.026   9.0626   18.940   7.9520   0.0000   0.0000   18.940   7.9520  ?   ?    39.026   9.0626 0.000000 9.062603 
1 1 1  -14   11   33 o   78.873   14.260   82.323   24.835   0.0000   0.0000   82.323   24.835  ?   ?    78.873   14.260 0.000000 14.25990 
1 1 1  -14   12    1 o  471.712   12.123  2557.91  130.981  2611.64  186.473  2505.57  184.022  475.962   17.118  466.163   17.250 9.799255 24.30178 
1 1 1  -14   12    2 o  294.299   8.9386  995.031   60.236  1009.03   86.071  981.592   84.329  296.022   12.713  291.971   12.629 4.051300 17.91951 
1 1 1  -14   12    3 o  220.165   7.8586  556.962   39.600  618.795   56.985  499.212   55.071  231.847   10.751  208.109   11.589 23.73839 15.80784 
1 1 1  -14   12    4 o  571.778   14.102  3763.03  184.846  4108.61  262.416  3422.68  260.418  596.087   19.229  543.554   20.938 52.53333 28.42813 
1 1 1  -14   12    5 o  448.040   11.741  2309.91  120.486  2374.64  171.373  2246.65  169.429  453.421   16.515  440.958   16.791 12.46277 23.55167 
1 1 1  -14   12    6 o  346.287   9.8905  1379.08   78.434  1496.21  112.111  1266.80  109.772  360.179   13.602  331.233   14.491 28.94659 19.87520 
1 1 1  -14   12    7 o  217.677   7.9444  544.816   39.577  590.749   57.093  502.324   54.912  226.362   11.035  208.633   11.526 17.72945 15.95704 
1 1 1  -14   12    8 o  237.552   8.2449  648.986   44.832  663.462   64.335  635.321   62.507  239.784   11.739  234.643   11.657 5.141479 16.54391 
1 1 1  -14   12    9 o  199.436   7.7755  457.541   35.481  469.061   51.028  446.759   49.369  201.567   11.086  196.714   10.991 4.852646 15.61102 
1 1 1  -14   12   10 o  163.285   7.4460  306.873   27.799  293.606   40.141  319.100   38.534  159.305   11.060  166.224   10.161 -6.918655 15.01916 
1 1 1  -14   12   11 o  622.133   15.382  4479.60  219.384  4392.40  311.439  4565.48  309.085  612.477   22.218  624.795   21.612 -12.31812 30.99550 
1 1 1  -14   12   12 o  270.924   8.8497  845.243   54.890  916.045   78.538  777.638   76.744  281.478   12.200  259.153   12.959 22.32529 17.79836 
1 1 1  -14   12   13 o  456.755   12.151  2410.80  127.116  2320.70  180.617  2499.23  178.932  446.113   17.696  463.335   16.874 -17.22189 24.45172 
1 1 1  -14   12   14 o  317.889   9.6775  1165.37   70.442  1129.89  100.299  1199.90   98.955  311.957   14.061  321.668   13.449 -9.710663 19.45745 
1 1 1  -14   12   15 o  157.432   10.948  287.474   39.264  287.474   39.264   0.0000   0.0000  157.432   10.948  ?   ?  0.000000 10.94768 
1 1 1  -14   12   16 o  183.106   7.9130  386.558   33.137  412.090   47.579  362.507   46.179  188.556   11.056  176.733   11.460 11.82301 15.92329 
1 1 1  -14   12   17 o  393.332   15.763  1806.38  141.849   0.0000   0.0000  1806.38  141.849  ?   ?   393.332   15.763 0.000000 15.76338 
1 1 1  -14   12   18 o   78.079   7.7193   70.868   13.636   64.615   20.122   76.178   18.544   73.695   12.347   80.567   10.273 -6.872177 16.06214 
1 1 1  -14   12   19 o  216.255   12.062  544.244   59.560  544.244   59.560   0.0000   0.0000  216.255   12.062  ?   ?  0.000000 12.06185 
1 1 1  -14   12   20 o  160.792   7.8537  298.736   28.862  336.088   41.379  263.346   40.277  170.017   10.670  150.167   11.794 19.84991 15.90490 
1 1 1  -14   12   21 o  164.575   8.0232  313.359   30.179  274.583   42.408  353.143   42.955  153.080   12.185  174.095   10.816 -21.01514 16.29325 
1 1 1  -14   12   22 o  169.747   8.0800  333.796   31.352  297.353   44.052  371.201   44.630  159.109   12.170  178.251   10.975 -19.14182 16.38758 
1 1 1  -14   12   23 o  241.233   8.2886  675.008   45.769   0.0000   0.0000  675.008   45.769  ?   ?   241.233   8.2886 0.000000 8.288615 
1 1 1  -14   12   24 o  258.370   11.543  786.299   68.195   0.0000   0.0000  786.299   68.195  ?   ?   258.370   11.543 0.000000 11.54270 
1 1 1  -14   12   25 f   69.715   9.0297   57.628   14.092   0.0000   0.0000   57.628   14.092  ?   ?    69.715   9.0297 0.000000 9.029723 
1 1 1  -14   12   26 o   67.514   9.1166   54.313   13.750   0.0000   0.0000   54.313   13.750  ?   ?    67.514   9.1166 0.000000 9.116602 
1 1 1  -14   12   27 o  121.271   8.8064  173.516   24.316   0.0000   0.0000  173.516   24.316  ?   ?   121.271   8.8064 0.000000 8.806430 
1 1 1  -14   12   28 o   29.205   8.9655   10.107   6.5771   0.0000   0.0000   10.107   6.5771  ?   ?    29.205   8.9655 0.000000 8.965479 
1 1 1  -14   12   29 o   31.237   8.9484   11.856   6.7361   0.0000   0.0000   11.856   6.7361  ?   ?    31.237   8.9484 0.000000 8.948377 
1 1 1  -14   12   30 o   39.265   8.6822   18.976   7.6072   0.0000   0.0000   18.976   7.6072  ?   ?    39.265   8.6822 0.000000 8.682167 
1 1 1  -14   12   31 o   69.576   7.2101   57.534   11.334   0.0000   0.0000   57.534   11.334  ?   ?    69.576   7.2101 0.000000 7.210119 
1 1 1  -14   12   32 o  124.792   7.0734  184.290   20.153   0.0000   0.0000  184.290   20.153  ?   ?   124.792   7.0734 0.000000 7.073389 
1 1 1  -14   13    1 o  183.120   7.3564  385.361   30.819  400.923   44.558  371.087   42.672  186.546   10.461  179.452   10.418 7.093887 14.76353 
1 1 1  -14   13    2 o  575.122   14.207  3806.60  187.305  3767.88  266.179  3844.59  263.618  570.624   20.381  576.517   19.977 -5.893066 28.53845 
1 1 1  -14   13    3 o  492.471   12.557  2791.30  141.652  2852.51  201.430  2731.40  199.241  496.847   17.713  486.129   17.909 10.71893 25.18910 
1 1 1  -14   13    4 o  122.854   6.9302  173.751   19.439  163.379   28.245  183.083   26.794  118.774   10.481  125.906   9.3497 -7.132271 14.04510 
1 1 1  -14   13    5 o  309.180   9.2261  1099.13   65.320  1157.32   93.353  1043.31   91.430  316.805   12.881  300.709   13.296 16.09537 18.51201 
1 1 1  -14   13    6 o  382.640   10.535  1684.86   92.320  1774.85  131.779  1598.11  129.373  392.013   14.690  371.852   15.209 20.16147 21.14462 
1 1 1  -14   13    7 o  327.463   9.6017  1233.75   72.002  1307.26  103.099  1163.76  100.598  336.497   13.392  317.379   13.860 19.11896 19.27281 
1 1 1  -14   13    8 o  296.889   9.1475  1014.16   62.184  986.195   89.140  1040.67   86.790  292.136   13.346  300.236   12.638 -8.099182 18.38005 
1 1 1  -14   13    9 o  446.477   11.821  2298.31  120.880  2263.78  172.139  2331.90  169.785  441.724   17.031  448.482   16.542 -6.758362 23.74261 
1 1 1  -14   13   10 o  391.329   10.820  1764.95   96.971  1711.45  138.381  1816.56  135.927  384.174   15.746  396.024   14.999 -11.84982 21.74662 
1 1 1  -14   13   11 o  373.676   10.541  1609.79   90.204  1559.31  128.907  1658.22  126.270  366.575   15.374  378.270   14.589 -11.69492 21.19388 
1 1 1  -14   13   12 o  480.698   12.569  2670.96  138.390  2616.32  197.081  2724.11  194.374  473.588   18.187  483.539   17.564 -9.951782 25.28350 
1 1 1  -14   13   13 o  121.163   7.4252  169.399   20.525  189.641   30.289  152.212   27.910  127.836   10.426  114.382   10.771 13.45296 14.99050 
1 1 1  -14   13   14 o  213.930   11.872  530.470   57.997  530.470   57.997   0.0000   0.0000  213.930   11.872  ?   ?  0.000000 11.87242 
1 1 1  -14   13   15 o  156.420   7.6076  282.121   27.198  290.751   39.207  274.117   37.761  158.320   10.869  153.717   10.784 4.602386 15.31096 
1 1 1  -14   13   16 o  329.904   14.029  1265.95  105.856   0.0000   0.0000  1265.95  105.856  ?   ?   329.904   14.029 0.000000 14.02888 
1 1 1  -14   13   17 o  132.145   7.6164  201.657   22.975  205.577   33.661  198.239   31.436  132.870   11.154  130.562   10.594 2.308167 15.38310 
1 1 1  -14   13   18 o  101.677   7.5208  119.679   17.406   99.210   25.474  137.604   23.839   91.660   12.444  108.741   9.6634 -17.08031 15.75585 
1 1 1  -14   13   19 o  171.962   7.9339  341.532   31.192  349.452   44.911  334.151   43.356  173.266   11.370  169.447   11.224 3.818726 15.97676 
1 1 1  -14   13   20 o  112.434   11.278  148.185   28.678  148.185   28.678   0.0000   0.0000  112.434   11.278  ?   ?  0.000000 11.27843 
1 1 1  -14   13   21 o   64.040   9.1396   48.400   13.037   31.852   17.630   68.372   19.368   51.348   14.399   75.824   11.503 -24.47590 18.42921 
1 1 1  -14   13   22 o  152.607   8.2613  270.327   28.794  304.760   42.385  240.816   39.239  161.131   11.551  142.976   12.085 18.15482 16.71727 
1 1 1  -14   13   23 o   85.428   7.5099   85.109   14.558   0.0000   0.0000   85.109   14.558  ?   ?    85.428   7.5099 0.000000 7.509927 
1 1 1  -14   13   24 o   70.916   7.7667   59.042   12.420   0.0000   0.0000   59.042   12.420  ?   ?    70.916   7.7667 0.000000 7.766706 
1 1 1  -14   13   25 o   63.641   7.5028   47.693   10.736   0.0000   0.0000   47.693   10.736  ?   ?    63.641   7.5028 0.000000 7.502767 
1 1 1  -14   13   26 o   28.891   9.8467   9.1546   7.8123   0.0000   0.0000   9.1546   7.8123  ?   ?    28.891   9.8467 0.000000 9.846704 
1 1 1  -14   13   27 o   29.903   9.7365   10.284   7.6551   0.0000   0.0000   10.284   7.6551  ?   ?    29.903   9.7365 0.000000 9.736514 
1 1 1  -14   13   28 o  104.003   8.6026  128.346   20.327   0.0000   0.0000  128.346   20.327  ?   ?   104.003   8.6026 0.000000 8.602569 
1 1 1  -14   13   29 o   47.079   9.5246   27.287   9.9261   0.0000   0.0000   27.287   9.9261  ?   ?    47.079   9.5246 0.000000 9.524648 
1 1 1  -14   13   30 o   64.855   8.8384   50.859   12.799   0.0000   0.0000   50.859   12.799  ?   ?    64.855   8.8384 0.000000 8.838391 
1 1 1  -14   13   31 o  107.393   6.9475  136.150   17.012   0.0000   0.0000  136.150   17.012  ?   ?   107.393   6.9475 0.000000 6.947477 
1 1 1  -14   14    1 o  195.265   7.5202  438.211   33.600  435.309   48.526  440.884   46.570  194.325   10.937  195.620   10.422 -1.294952 15.10781 
1 1 1  -14   14    2 o  468.430   12.040  2525.21  129.188  2699.06  184.198  2356.90  181.237  483.427   16.646  451.517   17.543 31.90991 24.18326 
1 1 1  -14   14    3 o  546.322   13.583  3436.97  170.112  3620.95  241.958  3257.15  239.214  559.236   18.900  530.130   19.718 29.10645 27.31342 
1 1 1  -14   14    4 o  122.647   6.9498  173.198   19.460  168.639   28.613  177.121   26.545  120.669   10.446  123.804   9.4238 -3.134262 14.06896 
1 1 1  -14   14    5 o  400.613   10.812  1847.27   99.205  1985.96  141.513  1713.24  139.113  414.623   14.913  384.877   15.801 29.74619 21.72646 
1 1 1  -14   14    6 o  411.102   11.050  1946.12  104.044  2027.65  148.442  1867.40  145.874  418.708   15.492  401.708   15.872 16.99991 22.17879 
1 1 1  -14   14    7 o  203.643   7.7584  477.015   36.153  457.154   52.220  495.297   50.102  198.930   11.500  207.208   10.583 -8.278458 15.62814 
1 1 1  -14   14    8 o  223.949   8.0281  576.974   41.149  655.356   59.551  505.350   56.925  238.339   10.928  209.087   11.926 29.25200 16.17550 
1 1 1  -14   14    9 o  316.682   9.4873  1154.71   68.798  1142.16   98.594  1166.63   96.046  314.183   13.722  317.643   13.219 -3.460144 19.05332 
1 1 1  -14   14   10 o  588.729   14.654  4010.95  197.778  4030.87  281.123  3991.43  278.300  586.949   20.926  584.129   20.816 2.819702 29.51645 
1 1 1  -14   14   11 o  450.418   11.902  2343.03  122.791  2489.51  175.160  2201.49  172.185  462.689   16.540  434.767   17.310 27.92157 23.94234 
1 1 1  -14   14   12 o  210.462   8.0175  510.174   38.612  514.404   55.801  506.288   53.483  210.782   11.593  209.179   11.194 1.603439 16.11508 
1 1 1  -14   14   13 o   81.343   11.449   77.873   20.759   77.873   20.759   0.0000   0.0000   81.343   11.449  ?   ?  0.000000 11.44899 
1 1 1  -14   14   14 o  148.080   7.5332  252.857   25.489  299.755   37.500  212.588   34.749  160.883   10.221  135.197   11.315 25.68596 15.24802 
1 1 1  -14   14   15 o  352.858   14.449  1448.74  116.635   0.0000   0.0000  1448.74  116.635  ?   ?   352.858   14.449 0.000000 14.44944 
1 1 1  -14   14   16 f  160.864   7.6512  298.493   28.135  323.998   40.894  275.570   38.768  167.117   10.731  154.009   11.054 13.10838 15.40608 
1 1 1  -14   14   17 o  312.651   9.7032  1129.65   69.462  1102.53   99.865  1155.07   96.681  307.441   14.208  314.988   13.420 -7.547424 19.54361 
1 1 1  -14   14   18 o  301.591   9.5599  1051.68   66.012  1063.99   94.862  1040.11   91.917  301.969   13.739  298.661   13.460 3.307953 19.23376 
1 1 1  -14   14   19 o  236.464   12.570  652.339   67.894  652.339   67.894   0.0000   0.0000  236.464   12.570  ?   ?  0.000000 12.56981 
1 1 1  -14   14   20 o  179.905   8.1818  374.500   33.655  305.500   48.280  439.723   46.940  161.201   13.180  194.383   10.574 -33.18196 16.89700 
1 1 1  -14   14   21 o  155.458   8.2659  280.291   29.352  274.299   42.703  285.658   40.412  152.703   12.303  156.139   11.368 -3.436157 16.75080 
1 1 1  -14   14   22 o   51.596   11.887   32.410   13.771   55.804   21.518   16.183   17.922   67.471   14.353   40.525   14.811 26.94590 20.62487 
1 1 1  -14   14   23 o   72.922   10.003   63.222   16.282   94.030   24.664   39.426   21.676   88.443   12.514   56.447   16.014 31.99539 20.32346 
1 1 1  -14   14   24 o   66.552   7.8899   52.177   11.804   0.0000   0.0000   52.177   11.804  ?   ?    66.552   7.8899 0.000000 7.889940 
1 1 1  -14   14   25 o   75.293   7.1100   66.416   12.127   0.0000   0.0000   66.416   12.127  ?   ?    75.293   7.1100 0.000000 7.110013 
1 1 1  -14   14   26 o   54.511   9.4667   35.922   11.401   0.0000   0.0000   35.922   11.401  ?   ?    54.511   9.4667 0.000000 9.466679 
1 1 1  -14   14   27 o  148.525   7.1864  258.124   24.396   0.0000   0.0000  258.124   24.396  ?   ?   148.525   7.1864 0.000000 7.186394 
1 1 1  -14   14   28 o   71.563   8.6936   61.329   13.970   0.0000   0.0000   61.329   13.970  ?   ?    71.563   8.6936 0.000000 8.693578 
1 1 1  -14   14   29 o   38.585  10.0000   18.509   8.9170   0.0000   0.0000   18.509   8.9170  ?   ?    38.585  10.0000 0.000000 9.999977 
1 1 1  -14   14   30 o   87.417   8.5398   91.537   16.896   0.0000   0.0000   91.537   16.896  ?   ?    87.417   8.5398 0.000000 8.539752 
1 1 1  -14   15    1 o  955.244   22.303 10588.11  488.395 10824.05  692.449 10354.55  688.955  959.541   31.522  938.057   32.085 21.48438 44.97875 
1 1 1  -14   15    2 o  268.627   8.5084  829.532   52.330  870.048   75.405  791.891   72.681  274.728   12.002  262.057   12.131 12.67081 17.06492 
1 1 1  -14   15    3 o  584.460   14.457  3938.67  193.702  3798.15  275.513  4076.03  272.387  571.677   21.059  592.614   20.079 -20.93652 29.09713 
1 1 1  -14   15    4 o  223.701   7.8889  575.394   40.393  617.054   58.290  536.911   56.025  231.332   11.023  215.708   11.370 15.62410 15.83616 
1 1 1  -14   15    5 o  176.123   7.3427  356.793   29.581  368.860   43.044  345.994   40.720  178.755   10.551  173.135   10.306 5.619873 14.74924 
1 1 1  -14   15    6 o  142.433   7.0604  233.510   22.982  258.193   33.721  212.102   31.405  149.506   9.8945  135.407   10.192 14.09937 14.20473 
1 1 1  -14   15    7 o  238.340   8.1592  653.503   44.514  720.275   64.272  591.947   61.711  249.836   11.251  226.340   11.936 23.49670 16.40243 
1 1 1  -14   15    8 o  378.052   10.504  1646.83   90.943  1692.47  130.203  1603.35  127.079  382.258   14.887  372.030   14.931 10.22778 21.08409 
1 1 1  -14   15    9 o  167.242   7.4073  322.011   28.329  335.081   41.397  310.500   38.849  170.217   10.662  163.867   10.395 6.350067 14.89129 
1 1 1  -14   15   10 o  184.164   7.5946  390.500   31.995  428.254   46.548  356.690   44.050  192.485   10.590  175.553   11.001 16.93166 15.26956 
1 1 1  -14   15   11 o  197.195   7.7941  447.835   35.165  447.600   51.061  448.046   48.499  196.620   11.377  196.816   10.790 -0.1968384 15.68001 
1 1 1  -14   15   12 o  157.895   10.964  289.056   39.441  289.056   39.441   0.0000   0.0000  157.895   10.964  ?   ?  0.000000 10.96442 
1 1 1  -14   15   13 o   65.860   7.5243   50.530   11.157   51.057   17.095   50.139   14.725   65.486   11.822   65.171   10.189 0.3154831 15.60718 
1 1 1  -14   15   14 o  347.298   10.146  1392.74   80.693  1427.77  115.949  1359.84  112.371  350.324   14.469  341.910   14.369 8.414612 20.39120 
1 1 1  -14   15   15 o  125.398   7.4736  181.564   21.387  206.920   32.023  161.148   28.734  133.443   10.554  117.623   10.776 15.82027 15.08342 
1 1 1  -14   15   16 o  100.995   7.3981  118.016   17.010  122.329   25.229  114.421   23.031  102.284   10.929   98.998   10.299 3.285767 15.01659 
1 1 1  -14   15   17 f  125.620   7.5584  182.378   21.666  181.913   32.132  182.766   29.338  124.819   11.354  125.315   10.303 -0.4960556 15.33178 
1 1 1  -14   15   18 o  126.192   7.7950  184.221   22.440  140.345   33.037  221.803   30.575  108.965   13.515  138.185   9.7138 -29.22015 16.64380 
1 1 1  -14   15   19 o  198.818   8.2064  457.074   37.323  440.413   54.219  472.078   51.454  194.115   12.247  201.312   11.193 -7.197708 16.59126 
1 1 1  -14   15   20 o  260.485   9.0647  786.625   54.047  818.658   78.657  757.975   74.389  264.169   13.029  254.267   12.803 9.901764 18.26664 
1 1 1  -14   15   21 o  184.212   8.2966  393.740   34.946  386.628   51.936  399.624   47.240  181.116   12.587  184.668   11.212 -3.552261 16.85632 
1 1 1  -14   15   22 o   90.780   8.4460   96.475   17.375   89.159   27.541  101.312   22.394   85.503   14.573   92.462   10.766 -6.959343 18.11839 
1 1 1  -14   15   23 o  155.362   6.2268  279.378   22.132  270.112   43.068  282.703   25.800  150.525   12.596  156.022   7.2329 -5.496948 14.52525 
1 1 1  -14   15   24 o   82.480   7.2128   79.570   13.501   0.0000   0.0000   79.570   13.501  ?   ?    82.480   7.2128 0.000000 7.212765 
1 1 1  -14   15   25 o   74.066   9.1685   65.308   15.235   0.0000   0.0000   65.308   15.235  ?   ?    74.066   9.1685 0.000000 9.168505 
1 1 1  -14   15   26 o   32.375   12.750   8.0429   13.900   0.0000   0.0000   8.0429   13.900  ?   ?    32.375   12.750 0.000000 12.74959 
1 1 1  -14   15   27 o   59.843   7.5939   42.578   10.184   0.0000   0.0000   42.578   10.184  ?   ?    59.843   7.5939 0.000000 7.593947 
1 1 1  -14   15   28 o   68.936   13.501   60.402   20.572   0.0000   0.0000   60.402   20.572  ?   ?    68.936   13.501 0.000000 13.50072 
1 1 1  -14   15   29 o   91.892   6.8282   99.439   14.281   0.0000   0.0000   99.439   14.281  ?   ?    91.892   6.8282 0.000000 6.828182 
1 1 1  -14   16    1 o  499.955   18.192  2895.53  208.151  2895.53  208.151   0.0000   0.0000  499.955   18.192  ?   ?  0.000000 18.19171 
1 1 1  -14   16    2 o  682.618   23.646  5436.85  369.466  5436.85  369.466   0.0000   0.0000  682.618   23.646  ?   ?  0.000000 23.64583 
1 1 1  -14   16    3 o  313.311   9.2052  1129.19   66.044  1244.98   95.017  1020.95   91.864  328.492   12.641  297.280   13.515 31.21268 18.50566 
1 1 1  -14   16    4 o  688.544   16.566  5484.58  261.478  5683.29  371.557  5289.61  368.039  697.426   23.272  672.455   23.912 24.97137 33.36765 
1 1 1  -14   16    5 o  326.973   9.4765  1230.42   70.958  1336.29  101.835  1130.50   98.927  340.150   13.084  312.680   13.835 27.47028 19.04229 
1 1 1  -14   16    6 o   87.077   6.9689   87.627   13.795   99.664   20.719   78.042   18.489   92.550   9.9203   81.745   10.080 10.80431 14.14258 
1 1 1  -14   16    7 f  107.011   6.8852  132.057   16.801  143.751   24.797  122.133   22.843  111.338   9.8157  102.553   9.8369 8.785179 13.89647 
1 1 1  -14   16    8 o  151.987   7.1913  265.988   24.985  284.006   36.591  250.251   34.199  156.707   10.242  147.063   10.207 9.644104 14.45962 
1 1 1  -14   16    9 o  120.636   7.0640  167.785   19.450  169.857   28.917  166.073   26.285  120.955   10.533  119.713   9.6596 1.242142 14.29203 
1 1 1  -14   16   10 o  226.589   8.1097  591.284   42.057  637.534   61.055  549.522   58.018  234.771   11.378  217.874   11.658 16.89767 16.29053 
1 1 1  -14   16   11 o   33.845   11.818   11.764   11.278   11.764   11.278   0.0000   0.0000   33.845   11.818  ?   ?  0.000000 11.81799 
1 1 1  -14   16   12 o  276.819   8.9222  883.419   56.545  896.392   81.668  871.473   78.368  277.992   12.850  274.180   12.501 3.812225 17.92754 
1 1 1  -14   16   13 o   46.347   8.4716   25.500   8.6694   26.145   13.947   25.094   11.067   46.758   12.690   45.717   10.743 1.040874 16.62675 
1 1 1  -14   16   14 o  276.637   12.533  888.253   79.273   0.0000   0.0000  888.253   79.273  ?   ?   276.637   12.533 0.000000 12.53266 
1 1 1  -14   16   15 o  135.539   7.4814  212.071   23.156  281.718   34.760  156.504   31.048  155.927   9.7734  115.663   11.878 40.26442 15.38219 
1 1 1  -14   16   16 o  252.721   8.7259  737.430   50.478  739.236   73.303  735.801   69.612  252.003   12.730  251.599   12.105 0.4033051 17.56630 
1 1 1  -14   16   17 o  112.585   7.6185  146.684   19.547  123.226   28.453  167.650   26.900  102.284   12.387  120.034   9.8626 -17.74965 15.83348 
1 1 1  -14   16   18 o  329.028   10.077  1254.89   75.918  1172.36  109.638  1330.92  105.227  315.777   15.190  337.308   13.636 -21.53146 20.41281 
1 1 1  -14   16   19 o  139.292   7.9001  224.738   25.123  225.822   37.784  223.879   33.636  138.694   12.002  138.431   10.682 0.2628326 16.06664 
1 1 1  -14   16   20 o  186.098   8.1769  401.468   34.799  444.443   51.472  365.287   47.228  194.749   11.581  176.438   11.743 18.31088 16.49337 
1 1 1  -14   16   21 o   11.585   5.7747 -15.9963   6.1530  -8.0866   15.556 -17.4631   6.6993   26.442   11.966   12.073   6.0193 14.36903 13.39481 
1 1 1  -14   16   22 o   70.992   8.9778   59.586   14.285   44.047   23.549   68.632   17.968   59.437   16.632   75.841   10.626 -16.40306 19.73639 
1 1 1  -14   16   23 o  171.441   8.2108  342.988   32.176  405.086   48.099  292.692   43.288  184.862   11.405  156.678   12.147 28.18413 16.66216 
1 1 1  -14   16   24 o   40.358   8.8738   19.784   7.9860   0.0000   0.0000   19.784   7.9860  ?   ?    40.358   8.8738 0.000000 8.873800 
1 1 1  -14   16   25 o   7.6758   3.8673  -9.9617   3.1378   0.0000   0.0000  -9.9617   3.1378  ?   ?    7.6758   3.8673 0.000000 3.867263 
1 1 1  -14   16   26 o  106.301   6.7219  132.135   16.297   0.0000   0.0000  132.135   16.297  ?   ?   106.301   6.7219 0.000000 6.721948 
1 1 1  -14   16   27 o   51.434   7.4531   31.611   8.5322   0.0000   0.0000   31.611   8.5322  ?   ?    51.434   7.4531 0.000000 7.453073 
1 1 1  -14   16   28 o   39.405   8.2587   18.989   7.2214   0.0000   0.0000   18.989   7.2214  ?   ?    39.405   8.2587 0.000000 8.258667 
1 1 1  -14   17    1 o  370.803   14.704  1589.34  124.746  1589.34  124.746   0.0000   0.0000  370.803   14.704  ?   ?  0.000000 14.70438 
1 1 1  -14   17    2 o  370.899   14.774  1590.83  125.367  1590.83  125.367   0.0000   0.0000  370.899   14.774  ?   ?  0.000000 14.77393 
1 1 1  -14   17    3 o   94.285   10.158  103.438   21.611  103.438   21.611   0.0000   0.0000   94.285   10.158  ?   ?  0.000000 10.15838 
1 1 1  -14   17    4 o  273.067   8.5979  857.879   53.755  902.454   77.713  816.987   74.434  279.566   12.155  265.959   12.241 13.60745 17.25074 
1 1 1  -14   17    5 o   61.161   7.3638   43.586   10.117   37.273   14.933   48.942   13.755   55.805   12.028   64.533   9.5886 -8.727322 15.38217 
1 1 1  -14   17    6 o   53.195   7.5613   33.161   8.9613   24.529   13.577   39.825   11.929   45.434   12.597   58.126   9.2626 -12.69155 15.63621 
1 1 1  -14   17    7 o  513.822   12.995  3051.71  152.947  3307.76  218.149  2804.16  214.497  532.984   17.879  490.132   19.127 42.85202 26.18222 
1 1 1  -14   17    8 o  129.344   7.0286  192.795   20.763  216.270   30.788  173.216   28.118  136.676   9.8934  122.207   10.128 14.46958 14.15795 
1 1 1  -14   17    9 o  272.052   8.7386  852.649   54.429  892.660   78.837  816.209   75.237  277.662   12.417  265.487   12.396 12.17575 17.54553 
1 1 1  -14   17   10 o  300.710   13.452  1049.08   92.500  1049.08   92.500   0.0000   0.0000  300.710   13.452  ?   ?  0.000000 13.45224 
1 1 1  -14   17   11 o  125.728   7.1682  182.331   20.575  211.303   30.772  158.909   27.669  135.007   10.014  116.909   10.433 18.09715 14.46162 
1 1 1  -14   17   12 o  280.265   8.9259  905.736   57.275  1002.80   83.057  817.733   79.087  294.130   12.345  265.380   13.040 28.75092 17.95669 
1 1 1  -14   17   13 o   86.551   9.8483   87.516   19.193   0.0000   0.0000   87.516   19.193  ?   ?    86.551   9.8483 0.000000 9.848310 
1 1 1  -14   17   14 o   54.334   8.1771   34.752   9.8699   25.616   15.990   40.375   12.545   46.652   13.907   58.386   9.7138 -11.73449 16.96374 
1 1 1  -14   17   15 o  488.716   12.742  2774.89  142.633  2999.18  204.322  2561.70  199.203  504.991   17.677  465.967   18.686 39.02335 25.72245 
1 1 1  -14   17   16 o  229.130   8.4107  606.228   44.104  657.987   64.646  561.160   60.323  237.865   11.893  219.585   12.029 18.28053 16.91587 
1 1 1  -14   17   17 o  241.714   8.7201  675.593   48.241  573.571   70.230  766.731   66.378  221.169   13.922  256.774   11.304 -35.60480 17.93349 
1 1 1  -14   17   18 o   28.022   10.061   7.7004   8.2221  -5.4298   18.279   11.031   9.2060   30.237   13.375   31.815   10.690 -1.578421 17.12181 
1 1 1  -14   17   19 o  154.128   8.0576  275.409   28.371  334.339   43.748  232.634   37.272  168.960   11.361  140.721   11.658 28.23851 16.27820 
1 1 1  -14   17   20 f   0.0000   0.0000 -25.8479   3.7590   3.0513   12.889 -28.5344   3.9298   28.931   11.955   0.0000   0.0000 28.93149 11.95489 
1 1 1  -14   17   21 o   40.431   11.277   19.758   10.845   31.901   19.547   14.359   13.035   51.227   15.401   36.562   12.709 14.66507 19.96805 
1 1 1  -14   17   22 o  143.941   8.0427  241.628   26.433  261.732   40.249  226.379   35.053  148.337   11.937  138.217   11.157 10.12079 16.33924 
1 1 1  -14   17   23 o  140.154   8.0482  229.622   25.750  265.295   39.154  202.434   34.182  149.201   11.537  130.209   11.572 18.99115 16.34025 
1 1 1  -14   17   24 o   35.807   12.074   14.539   11.743   0.0000   0.0000   14.539   11.743  ?   ?    35.807   12.074 0.000000 12.07352 
1 1 1  -14   17   25 o   83.749   11.297   85.176   21.137   0.0000   0.0000   85.176   21.137  ?   ?    83.749   11.297 0.000000 11.29720 
1 1 1  -14   17   26 o   76.305   11.597   71.532   19.648   0.0000   0.0000   71.532   19.648  ?   ?    76.305   11.597 0.000000 11.59662 
1 1 1  -14   17   27 o   94.073   11.330  108.352   23.943   0.0000   0.0000  108.352   23.943  ?   ?    94.073   11.330 0.000000 11.32991 
1 1 1  -14   17   28 o   79.135   11.681   77.633   20.554   0.0000   0.0000   77.633   20.554  ?   ?    79.135   11.681 0.000000 11.68084 
1 1 1  -14   18    1 o  303.927   13.061  1067.13   90.789  1067.13   90.789   0.0000   0.0000  303.927   13.061  ?   ?  0.000000 13.06111 
1 1 1  -14   18    2 o   34.782   11.695   13.020   11.019   13.020   11.019   0.0000   0.0000   34.782   11.695  ?   ?  0.000000 11.69529 
1 1 1  -14   18    3 o  492.502   18.122  2819.55  204.252  2819.55  204.252   0.0000   0.0000  492.502   18.122  ?   ?  0.000000 18.12175 
1 1 1  -14   18    4 o  220.434   11.467  561.517   57.748  561.517   57.748   0.0000   0.0000  220.434   11.467  ?   ?  0.000000 11.46711 
1 1 1  -14   18    5 o  203.052   11.159  476.640   51.746  476.640   51.746   0.0000   0.0000  203.052   11.159  ?   ?  0.000000 11.15937 
1 1 1  -14   18    6 o  210.644   7.7143  510.706   37.189  575.745   54.087  452.388   51.216  223.276   10.597  197.740   11.346 25.53589 15.52505 
1 1 1  -14   18    7 o  135.684   7.0373  212.118   21.815  237.839   32.199  190.296   29.659  143.359   9.8575  128.113   10.182 15.24680 14.17214 
1 1 1  -14   18    8 o  164.157   7.3101  310.380   27.441  330.030   40.494  293.695   37.314  168.860   10.513  159.293   10.273 9.567474 14.69896 
1 1 1  -14   18    9 o  188.689   11.246  412.458   48.426  412.458   48.426   0.0000   0.0000  188.689   11.246  ?   ?  0.000000 11.24622 
1 1 1  -14   18   10 o  168.388   7.4234  326.707   28.585  341.787   42.242  313.967   38.826  171.751   10.783  164.658   10.338 7.092773 14.93805 
1 1 1  -14   18   11 o  252.950   8.4770  737.516   49.086  831.382   71.409  653.434   67.585  267.932   11.654  237.291   12.468 30.64178 17.06650 
1 1 1  -14   18   12 o   52.861   10.299   33.348   12.032   0.0000   0.0000   33.348   12.032  ?   ?    52.861   10.299 0.000000 10.29948 
1 1 1  -14   18   13 o  119.184   9.7212  164.997   26.330   0.0000   0.0000  164.997   26.330  ?   ?   119.184   9.7212 0.000000 9.721208 
1 1 1  -14   18   14 o  263.356   8.7248  800.625   52.601  927.801   76.886  688.724   72.121  282.688   11.891  243.176   12.984 39.51236 17.60639 
1 1 1  -14   18   15 o   51.377   9.1918   31.378   10.429   4.7999   16.021   50.918   13.737   32.916   13.435   65.760   9.3780 -32.84401 16.38390 
1 1 1  -14   18   16 f  184.404   7.9768  392.906   33.641  359.158   49.919  420.986   45.534  175.259   12.507  190.353   10.475 -15.09334 16.31417 
1 1 1  -14   18   17 o  199.547   8.1761  460.559   37.323  514.394   55.946  417.387   50.100  209.950   11.670  189.072   11.615 20.87799 16.46496 
1 1 1  -14   18   18 o  251.945   8.8649  735.940   51.121  791.076   75.584  689.452   69.403  259.674   12.736  242.473   12.528 17.20122 17.86512 
1 1 1  -14   18   19 o   84.656   8.4155   83.841   16.116   89.540   27.351   80.810   19.946   85.959   14.388   82.558   10.798 3.401093 17.98893 
1 1 1  -14   18   20 o   58.029   9.1552   40.101   11.776   36.448   20.050   42.024   14.549   54.430   15.387   58.960   11.173 -4.529919 19.01620 
1 1 1  -14   18   21 o   81.042   8.3193   77.155   15.237   94.248   24.632   66.561   19.392   88.435   12.498   74.284   11.780 14.15139 17.17467 
1 1 1  -14   18   22 o  132.362   8.0353  204.730   24.267  252.941   38.069  171.733   31.495  145.785   11.483  119.921   11.601 25.86443 16.32349 
1 1 1  -14   18   23 o   32.997   10.488   12.709   8.9198   7.9424   18.081   14.243   10.254   35.497   14.352   34.964   11.260 0.5324860 18.24131 
1 1 1  -14   18   24 o  155.396   8.1562  283.465   28.954  349.317   44.191  233.931   38.327  170.719   11.356  139.132   12.138 31.58682 16.62178 
1 1 1  -14   18   25 o  176.061   11.370  373.551   45.644   0.0000   0.0000  373.551   45.644  ?   ?   176.061   11.370 0.000000 11.36963 
1 1 1  -14   18   26 o  121.308   10.850  178.119   29.855   0.0000   0.0000  178.119   29.855  ?   ?   121.308   10.850 0.000000 10.84994 
1 1 1  -14   18   27 o  149.551   11.230  272.184   38.220   0.0000   0.0000  272.184   38.220  ?   ?   149.551   11.230 0.000000 11.23023 
1 1 1  -14   19    1 o  341.091   9.6439  1339.52   75.333  1307.26  108.613  1369.43  104.576  336.096   14.128  344.199   13.278 -8.102722 19.38865 
1 1 1  -14   19    2 o  164.498   7.0265  311.367   26.436  324.238   39.017  300.444   35.944  167.516   10.209  161.286   9.7673 6.230499 14.12856 
1 1 1  -14   19    3 o  176.712   10.717  361.065   43.212  361.065   43.212   0.0000   0.0000  176.712   10.717  ?   ?  0.000000 10.71737 
1 1 1  -14   19    4 o  492.979   18.217  2832.69  205.519  2832.69  205.519   0.0000   0.0000  492.979   18.217  ?   ?  0.000000 18.21679 
1 1 1  -14   19    5 o   60.064   11.435   42.986   15.170   42.986   15.170   0.0000   0.0000   60.064   11.435  ?   ?  0.000000 11.43511 
1 1 1  -14   19    6 o  249.544   12.133  720.948   69.202  720.948   69.202   0.0000   0.0000  249.544   12.133  ?   ?  0.000000 12.13328 
1 1 1  -14   19    7 o  379.931   10.421  1665.70   90.682  1786.07  130.475  1553.23  126.123  392.199   14.537  365.524   15.084 26.67490 20.94865 
1 1 1  -14   19    8 o  336.100   14.147  1312.09  108.754  1312.09  108.754   0.0000   0.0000  336.100   14.147  ?   ?  0.000000 14.14652 
1 1 1  -14   19    9 o  236.680   8.2148  645.480   44.504  660.623   64.883  632.026   61.158  238.763   11.891  233.617   11.454 5.145355 16.51093 
1 1 1  -14   19   10 o  242.633   8.3055  678.516   46.129  731.769   67.489  631.823   63.195  251.308   11.747  233.455   11.847 17.85304 16.68365 
1 1 1  -14   19   11 o  275.319   12.263  879.358   77.204   0.0000   0.0000  879.358   77.204  ?   ?   275.319   12.263 0.000000 12.26302 
1 1 1  -14   19   12 o  291.131   9.0818  978.288   60.538  1069.33   88.108  896.871   83.320  303.401   12.696  277.686   13.126 25.71558 18.26110 
1 1 1  -14   19   13 o   43.961   8.5209   23.030   8.2771   31.074   13.632   18.333   10.417   50.781   11.916   39.282   11.087 11.49850 16.27620 
1 1 1  -14   19   14 o  214.326   8.2051  530.294   40.240  497.865   59.052  558.406   54.981  206.677   12.522  219.337   10.969 -12.65961 16.64748 
1 1 1  -14   19   15 o  140.732   7.5915  228.935   24.401  211.175   36.139  243.815   33.080  134.322   11.858  144.807   10.027 -10.48531 15.52909 
1 1 1  -14   19   16 o  145.283   7.6312  244.142   25.327  265.923   37.869  226.515   34.067  150.926   11.021  139.297   10.751 11.62909 15.39674 
1 1 1  -14   19   17 o  178.782   8.0309  370.126   32.831  346.646   49.391  388.713   43.944  171.716   12.635  182.563   10.545 -10.84673 16.45745 
1 1 1  -14   19   18 o  162.420   7.9323  305.969   29.446  311.335   44.959  301.938   38.966  162.573   12.151  160.593   10.644 1.980835 16.15409 
1 1 1  -14   19   19 o  176.382   8.1778  361.630   32.977  388.647   50.813  341.971   43.344  181.305   12.298  170.490   11.151 10.81450 16.60113 
1 1 1  -14   19   20 o  163.230   7.9763  310.114   29.757  346.910   45.578  282.777   39.285  171.212   11.682  154.726   11.150 16.48587 16.14945 
1 1 1  -14   19   21 o  173.594   8.1301  351.615   32.264  350.656   49.000  352.349   42.869  171.286   12.566  172.577   10.891 -1.291260 16.62939 
1 1 1  -14   19   22 o   77.924   8.5010   71.757   14.940   95.934   25.035   58.385   18.618   88.796   12.656   69.075   12.204 19.72135 17.58170 
1 1 1  -14   19   23 o   93.108   8.2218  102.175   17.369  108.211   28.419   98.576   21.944   93.708   13.628   90.557   10.782 3.150970 17.37766 
1 1 1  -14   19   24 f   81.363   6.1722   77.325   11.427   64.246   25.595   80.581   12.770   70.448   16.189   82.910   6.7776 -12.46215 17.55014 
1 1 1  -14   19   25 o  133.407   6.9260  208.446   21.109   0.0000   0.0000  208.446   21.109  ?   ?   133.407   6.9260 0.000000 6.925951 
1 1 1  -14   19   26 f   50.088   7.3930   30.025   8.2341   0.0000   0.0000   30.025   8.2341  ?   ?    50.088   7.3930 0.000000 7.393002 
1 1 1  -14   20    1 o   76.770   6.8029   68.224   11.849   71.515   17.350   65.348   16.220   78.200   9.8999   74.730   9.6963 3.469872 13.85738 
1 1 1  -14   20    2 o  222.621   7.7323  570.359   39.402  603.018   57.716  541.852   53.922  228.444   11.054  216.546   10.897 11.89835 15.52204 
1 1 1  -14   20    3 o  242.258   8.0022  675.575   44.380  756.701   65.119  605.213   60.645  255.915   11.126  228.732   11.604 27.18263 16.07606 
1 1 1  -14   20    4 o  291.519   13.021  984.613   86.799  984.613   86.799   0.0000   0.0000  291.519   13.021  ?   ?  0.000000 13.02113 
1 1 1  -14   20    5 o  214.260   11.469  531.458   56.127  531.458   56.127   0.0000   0.0000  214.260   11.469  ?   ?  0.000000 11.46887 
1 1 1  -14   20    6 o  373.475   15.033  1621.86  128.446  1621.86  128.446   0.0000   0.0000  373.475   15.033  ?   ?  0.000000 15.03307 
1 1 1  -14   20    7 o  350.104   14.459  1424.76  115.797  1424.76  115.797   0.0000   0.0000  350.104   14.459  ?   ?  0.000000 14.45897 
1 1 1  -14   20    8 o  124.558   7.0157  178.933   19.952  176.629   29.765  180.813   26.886  123.258   10.638  124.901   9.4604 -1.643295 14.23596 
1 1 1  -14   20    9 o   56.412   7.8772   37.323   9.9096   39.980   15.574   35.516   12.845   57.721   12.155   54.543   10.656 3.178040 16.16404 
1 1 1  -14   20   10 o   74.289   9.8987   64.784   16.439   0.0000   0.0000   64.784   16.439  ?   ?    74.289   9.8987 0.000000 9.898658 
1 1 1  -14   20   11 o  283.504   8.8860  927.553   57.680  1038.94   84.387  829.875   79.022  299.141   12.332  267.121   12.943 32.02011 17.87735 
1 1 1  -14   20   12 o   89.836   7.2126   93.479   14.729  111.893   22.954   80.588   19.205   97.847   10.392   82.875   10.332 14.97256 14.65411 
1 1 1  -14   20   13 o   48.514   9.2699   28.070   9.9339   30.238   14.309   26.053   13.802   50.059   12.506   46.587   12.615 3.471409 17.76368 
1 1 1  -14   20   14 o  312.192   9.6631  1128.35   69.074  1024.54  100.492  1221.33   95.102  295.453   14.885  323.593   12.846 -28.14023 19.66142 
1 1 1  -14   20   15 o  108.344   7.5114  136.021   18.541  122.938   27.715  146.618   24.944  102.074   12.078  112.094   9.8058 -10.02065 15.55738 
1 1 1  -14   20   16 o   69.863   8.4855   57.265   13.312   49.166   21.533   62.274   16.936   63.359   15.050   72.484   10.497 -9.125164 18.34909 
1 1 1  -14   20   17 o   85.767   8.0261   85.851   15.597   67.498   25.001   97.546   19.958   74.212   15.207   91.117   9.7036 -16.90534 18.03905 
1 1 1  -14   20   18 o  209.951   8.3639  512.283   40.175  556.474   60.691  477.815   53.600  217.159   12.241  201.451   11.656 15.70805 16.90263 
1 1 1  -14   20   19 o   70.120   8.9055   58.127   13.993   80.058   24.558   47.585   17.027   81.062   13.703   62.473   12.327 18.58912 18.43197 
1 1 1  -14   20   20 o  127.199   8.0026  188.938   23.217  150.848   36.753  214.231   29.949  111.091   14.799  134.893   9.7508 -23.80202 17.72284 
1 1 1  -14   20   21 o   47.459   11.961   27.806   13.006   0.0000   0.0000   27.806   13.006  ?   ?    47.459   11.961 0.000000 11.96085 
1 1 1  -14   20   22 o   57.426   11.593   40.585   14.735   0.0000   0.0000   40.585   14.735  ?   ?    57.426   11.593 0.000000 11.59290 
1 1 1  -14   20   23 o   89.926   10.528   97.355   21.293   0.0000   0.0000   97.355   21.293  ?   ?    89.926   10.528 0.000000 10.52809 
1 1 1  -14   20   24 o  107.676   6.8516  135.823   16.825   0.0000   0.0000  135.823   16.825  ?   ?   107.676   6.8516 0.000000 6.851589 
1 1 1  -14   20   25 o   71.644   6.8947   60.542   11.184   0.0000   0.0000   60.542   11.184  ?   ?    71.644   6.8947 0.000000 6.894708 
1 1 1  -14   21    1 o  160.674   6.9527  297.188   25.549  294.242   37.906  299.641   34.585  159.445   10.428  161.050   9.4086 -1.605484 14.04477 
1 1 1  -14   21    2 o  180.095   7.2074  373.381   29.696  355.911   43.998  387.998   40.246  175.314   11.003  183.289   9.6118 -7.974854 14.61005 
1 1 1  -14   21    3 f   64.465   6.9767   48.315   10.146   52.117   15.366   45.376   13.510   66.447   10.431   62.006   9.8321 4.440948 14.33444 
1 1 1  -14   21    4 o  280.312   8.7000  905.376   55.839  898.489   81.673  911.421   76.514  278.390   12.832  280.607   11.922 -2.216522 17.51536 
1 1 1  -14   21    5 o   83.910   6.8031   81.451   12.974   97.367   19.475   68.752   17.397   91.450   9.4245   76.557   10.163 14.89259 13.86044 
1 1 1  -14   21    6 o   25.585   10.215   3.7347   9.0387   3.7347   9.0387   0.0000   0.0000   25.585   10.215  ?   ?  0.000000 10.21485 
1 1 1  -14   21    7 o   79.472   10.899   74.264   19.334   74.264   19.334   0.0000   0.0000   79.472   10.899  ?   ?  0.000000 10.89930 
1 1 1  -14   21    8 f  227.501   11.849  600.377   61.583  600.377   61.583   0.0000   0.0000  227.501   11.849  ?   ?  0.000000 11.84901 
1 1 1  -14   21    9 o  201.833   10.466  471.781   48.257   0.0000   0.0000  471.781   48.257  ?   ?   201.833   10.466 0.000000 10.46551 
1 1 1  -14   21   10 o  149.986   7.1877  259.453   24.642  281.109   37.067  242.301   32.987  155.617   10.451  144.503   10.020 11.11382 14.47828 
1 1 1  -14   21   11 o  383.527   15.651  1722.05  137.316  1722.05  137.316   0.0000   0.0000  383.527   15.651  ?   ?  0.000000 15.65094 
1 1 1  -14   21   12 o   41.413   10.373   20.615   9.8256   12.276   13.608   29.699   14.202   35.662   12.925   49.611   12.496 -13.94940 17.97780 
1 1 1  -14   21   13 o  176.409   7.6780  359.452   30.976  341.380   46.137  374.284   41.797  171.003   11.842  179.501   10.199 -8.498230 15.62908 
1 1 1  -14   21   14 o  145.134   7.4569  243.563   24.727  231.029   36.958  253.720   33.270  140.471   11.580  147.659   9.8857 -7.187332 15.22541 
1 1 1  -14   21   15 o   26.079   10.392   4.0928   9.3377   35.742   19.724  -5.0496   10.601   54.254   15.236   22.180   9.9718 32.07402 18.20874 
1 1 1  -14   21   16 o  201.225   8.0897  469.421   37.242  547.262   56.571  409.886   49.474  216.097   11.460  186.882   11.605 29.21538 16.31039 
1 1 1  -14   21   17 o   16.951   8.2941 -20.5665   10.772 -20.5665   10.772   0.0000   0.0000   16.951   8.2941  ?   ?  0.000000 8.294146 
1 1 1  -14   21   18 o  137.784   7.8031  220.926   24.546  252.564   38.529  199.313   31.846  146.068   11.601  129.950   10.787 16.11803 15.84154 
1 1 1  -14   21   19 o  182.246   8.1632  387.279   34.019  363.453   52.304  404.747   44.785  174.172   13.198  185.258   10.589 -11.08582 16.92096 
1 1 1  -14   21   20 o   72.229   10.759   62.811   17.272   0.0000   0.0000   62.811   17.272  ?   ?    72.229   10.759 0.000000 10.75890 
1 1 1  -14   21   21 o   44.072   11.754   23.972   12.093   0.0000   0.0000   23.972   12.093  ?   ?    44.072   11.754 0.000000 11.75412 
1 1 1  -14   21   22 o   97.888   10.328  114.853   22.828   0.0000   0.0000  114.853   22.828  ?   ?    97.888   10.328 0.000000 10.32849 
1 1 1  -14   21   23 o   78.795   10.594   75.298   18.651   0.0000   0.0000   75.298   18.651  ?   ?    78.795   10.594 0.000000 10.59351 
1 1 1  -14   21   24 o   77.285   6.8289   70.297   11.975   0.0000   0.0000   70.297   11.975  ?   ?    77.285   6.8289 0.000000 6.828914 
1 1 1  -14   22    1 o  162.237   6.9142  303.052   25.656  310.310   38.082  297.020   34.718  163.747   10.196  160.293   9.4904 3.454391 13.92900 
1 1 1  -14   22    2 o  188.663   7.3003  409.848   31.514  383.267   46.476  432.472   42.878  181.864   11.202  193.479   9.6981 -11.61482 14.81676 
1 1 1  -14   22    3 o  269.881   8.4168  839.195   52.010  885.449   76.268  798.987   71.108  276.482   12.062  262.661   11.840 13.82092 16.90190 
1 1 1  -14   22    4 o  323.878   9.4025  1209.87   69.737  1208.06  101.655  1211.48   95.848  322.489   13.782  323.192   12.963 -0.7027283 18.92054 
1 1 1  -14   22    5 o  104.024   6.7718  124.913   16.061  129.641   24.670  121.436   21.159  105.501   10.332  102.262   9.1215 3.239021 13.78265 
1 1 1  -14   22    6 o  272.201   8.6581  854.324   53.959  805.578   79.213  896.524   73.703  263.288   13.166  278.208   11.582 -14.92053 17.53479 
1 1 1  -14   22    7 o  231.380   11.901  621.242   62.914  621.242   62.914   0.0000   0.0000  231.380   11.901  ?   ?  0.000000 11.90102 
1 1 1  -14   22    9 o  210.902   11.648  516.785   56.097  516.785   56.097   0.0000   0.0000  210.902   11.648  ?   ?  0.000000 11.64795 
1 1 1  -14   22   10 o  294.033   13.398  1007.64   90.072  1007.64   90.072   0.0000   0.0000  294.033   13.398  ?   ?  0.000000 13.39795 
1 1 1  -14   22   11 o  116.554   7.3044  157.071   19.419  119.352   29.457  186.061   25.825  100.455   13.104  126.637   8.9533 -26.18233 15.87023 
1 1 1  -14   22   12 o   99.902   7.3718  115.643   16.764   87.625   25.544  136.840   22.218   85.679   13.447  108.452   9.0182 -22.77274 16.19143 
1 1 1  -14   22   13 o  160.219   7.6134  296.841   27.883  230.346   41.506  351.532   37.643  139.820   13.102  173.984   9.4735 -34.16495 16.16814 
1 1 1  -14   22   14 o  135.320   7.6314  212.155   23.578  237.696   36.840  194.436   30.685  142.365   11.383  128.909   10.474 13.45581 15.46819 
1 1 1  -14   22   15 o  156.488   7.7550  283.944   27.733  302.627   42.765  270.383   36.434  160.416   11.710  151.962   10.523 8.454391 15.74349 
1 1 1  -14   22   16 f  149.513   12.441  264.908   42.256  264.908   42.256   0.0000   0.0000  149.513   12.441  ?   ?  0.000000 12.44114 
1 1 1  -14   22   17 o   62.441   8.7924   46.224   12.238   83.641   19.349   21.278   15.799   83.961   10.266   42.848   13.990 41.11286 17.35250 
1 1 1  -14   22   18 o  115.894   7.6385  156.658   20.181  159.597   31.816  154.679   26.104  115.470   12.204  114.440   10.052 1.030319 15.81062 
1 1 1  -14   22   19 o  182.524   8.0899  389.047   33.766  404.199   52.298  378.215   44.217  183.742   12.490  178.652   10.848 5.089996 16.54320 
1 1 1  -14   22   20 o   85.569   10.178   87.528   19.575   0.0000   0.0000   87.528   19.575  ?   ?    85.569   10.178 0.000000 10.17809 
1 1 1  -14   22   21 o   38.903   11.428   18.462   10.862   0.0000   0.0000   18.462   10.862  ?   ?    38.903   11.428 0.000000 11.42834 
1 1 1  -14   22   22 o   46.897   11.554   27.437   12.340   0.0000   0.0000   27.437   12.340  ?   ?    46.897   11.554 0.000000 11.55427 
1 1 1  -14   22   23 o   71.432   10.513   62.217   16.701   0.0000   0.0000   62.217   16.701  ?   ?    71.432   10.513 0.000000 10.51260 
1 1 1  -14   23    1 o  222.133   7.7428  568.340   39.368  500.984   57.862  626.395   53.718  207.768   12.202  232.831   10.088 -25.06216 15.83224 
1 1 1  -14   23    2 o  167.874   7.0136  324.579   26.932  337.727   39.996  313.671   36.429  170.788   10.263  164.663   9.6934 6.125900 14.11687 
1 1 1  -14   23    3 o  151.871   6.9364  265.735   24.086  258.166   35.966  271.889   32.432  149.177   10.586  153.318   9.2707 -4.141525 14.07145 
1 1 1  -14   23    4 o  228.889   7.8977  603.700   41.378  596.742   61.369  609.500   56.030  226.817   11.844  229.488   10.680 -2.670090 15.94752 
1 1 1  -14   23    5 o  162.159   7.0605  303.008   26.184  334.097   39.710  279.094   34.827  169.810   10.249  155.219   9.8381 14.59122 14.20643 
1 1 1  -14   23    6 o  127.723   6.9160  188.180   20.174  176.039   30.615  197.500   26.822  122.914   10.981  130.574   9.0159 -7.660095 14.20769 
1 1 1  -14   23    7 o   63.023   10.171   47.026   14.195   0.0000   0.0000   47.026   14.195  ?   ?    63.023   10.171 0.000000 10.17104 
1 1 1  -14   23    8 o  175.483   11.123  357.894   44.515  357.894   44.515   0.0000   0.0000  175.483   11.123  ?   ?  0.000000 11.12284 
1 1 1  -14   23    9 o  140.561   10.935  230.125   34.958  230.125   34.958   0.0000   0.0000  140.561   10.935  ?   ?  0.000000 10.93467 
1 1 1  -14   23   10 o   75.392   11.594   67.456   19.397   67.456   19.397   0.0000   0.0000   75.392   11.594  ?   ?  0.000000 11.59366 
1 1 1  -14   23   11 o   91.667   7.5769   97.546   15.780   90.927   23.423  103.047   21.353   87.635   11.972   93.792   10.090 -6.156586 15.65653 
1 1 1  -14   23   12 o  172.613   7.6725  344.577   30.285  297.324   45.445  382.323   40.618  159.102   12.562  181.342   9.8071 -22.23961 15.93657 
1 1 1  -14   23   13 o  237.747   8.3662  654.851   45.527  677.553   68.499  636.888   60.932  240.289   12.478  233.389   11.423 6.900192 16.91709 
1 1 1  -14   23   14 o  174.932   7.7273  354.717   30.912  334.874   47.454  369.345   40.742  168.490   12.372  177.836   10.034 -9.346069 15.92956 
1 1 1  -14   23   15 o  179.172   7.8294  372.718   32.081  381.760   49.625  366.227   42.049  179.761   12.113  176.735   10.425 3.025909 15.98128 
1 1 1  -14   23   16 o  210.304   8.1556  514.512   39.244  582.209   60.365  464.955   51.648  221.918   11.909  198.510   11.397 23.40804 16.48431 
1 1 1  -14   23   17 o  165.042   7.7659  317.228   29.300  332.665   45.682  306.439   38.190  167.221   11.996  161.203   10.390 6.017380 15.86991 
1 1 1  -14   23   18 o  222.901   8.4062  580.684   42.878  601.680   65.434  564.884   56.763  224.100   12.790  218.096   11.393 6.003693 17.12817 
1 1 1  -14   23   19 o   82.906   8.1238   80.998   15.242   88.114   25.629   77.105   18.959   84.524   13.695   80.114   10.582 4.409225 17.30655 
1 1 1  -14   23   20 o  120.437   9.9837  172.708   27.317   0.0000   0.0000  172.708   27.317  ?   ?   120.437   9.9837 0.000000 9.983677 
1 1 1  -14   23   21 o   20.677   8.9928  -1.0110   7.9547   0.0000   0.0000  -1.0110   7.9547  ?   ?    20.677   8.9928 0.000000 8.992785 
1 1 1  -14   23   22 o   30.601   10.878   9.9829   9.5868   0.0000   0.0000   9.9829   9.5868  ?   ?    30.601   10.878 0.000000 10.87766 
1 1 1  -14   23   24 o   64.331   16.010   54.895   23.517   54.895   23.517   0.0000   0.0000   64.331   16.010  ?   ?  0.000000 16.01019 
1 1 1  -14   24    1 o  247.148   8.0059  703.820   45.299  733.635   66.804  678.441   61.634  251.617   11.613  242.053   11.137 9.563858 16.09015 
1 1 1  -14   24    2 o  222.387   7.7263  569.860   39.330  543.167   58.066  592.486   53.460  216.361   11.751  226.303   10.332 -9.941422 15.64734 
1 1 1  -14   24    3 o  277.811   12.641  896.362   80.299  896.362   80.299   0.0000   0.0000  277.811   12.641  ?   ?  0.000000 12.64149 
1 1 1  -14   24    4 o   87.658   6.8421   88.910   13.640   80.104   20.976   95.362   17.955   82.447   11.403   90.542   8.7597 -8.094795 14.37940 
1 1 1  -14   24    5 o  337.917   9.6998  1319.43   75.062  1288.17  109.783  1346.87  102.862  332.267   14.447  340.255   13.212 -7.987671 19.57778 
1 1 1  -14   24    6 o   53.020   10.289   33.586   12.054   0.0000   0.0000   33.586   12.054  ?   ?    53.020   10.289 0.000000 10.28856 
1 1 1  -14   24    7 o  219.394   7.8831  555.321   39.583  512.070   59.163  590.370   53.260  209.664   12.364  225.706   10.321 -16.04192 16.10545 
1 1 1  -14   24    8 o  102.005   6.9206  120.332   16.087  117.751   24.721  122.228   21.187  100.232   10.936  102.479   9.1135 -2.247002 14.23560 
1 1 1  -14   24    9 o   95.448   10.985  107.035   23.598  107.035   23.598   0.0000   0.0000   95.448   10.985  ?   ?  0.000000 10.98494 
1 1 1  -14   24   10 o  162.356   11.121  307.668   41.142  307.668   41.142   0.0000   0.0000  162.356   11.121  ?   ?  0.000000 11.12108 
1 1 1  -14   24   11 o  168.927   11.319  333.760   43.582  333.760   43.582   0.0000   0.0000  168.927   11.319  ?   ?  0.000000 11.31926 
1 1 1  -14   24   12 o  328.383   9.6161  1253.37   72.312  1410.34  107.162  1122.14   97.983  346.036   13.535  308.381   13.896 37.65417 19.39818 
1 1 1  -14   24   13 o  164.662   7.5817  314.353   28.542  352.134   44.363  287.668   37.284  173.151   11.237  156.699   10.439 16.45177 15.33730 
1 1 1  -14   24   14 o  144.223   7.3806  241.434   24.321  267.280   38.350  224.045   31.456  150.581   11.189  138.194   9.9967 12.38673 15.00463 
1 1 1  -14   24   15 o   57.951   8.5988   39.889   11.078   26.726   20.438   45.364   13.182   47.916   15.925   61.624   9.6471 -13.70769 18.61873 
1 1 1  -14   24   16 o  208.298   8.1166  505.729   38.684  544.601   60.090  478.219   50.552  213.894   12.307  201.148   11.005 12.74657 16.50945 
1 1 1  -14   24   17 o   79.663   7.9550   74.638   14.334  121.719   25.607   53.155   17.297  100.827   11.271   65.993   11.870 34.83485 16.36875 
1 1 1  -14   24   18 o   20.112   8.6071  -0.1021   7.0614   43.122   13.971 -14.9323   8.1836   59.559   10.622   14.954   7.2981 44.60518 12.88779 
1 1 1  -14   24   19 o  120.396   7.5867  169.896   20.833  189.519   34.494  158.628   26.139  125.089   12.183  115.393   9.9792 9.696159 15.74829 
1 1 1  -14   24   20 o   52.710   10.589   34.196   12.350   0.0000   0.0000   34.196   12.350  ?   ?    52.710   10.589 0.000000 10.58878 
1 1 1  -14   24   21 o   53.941   10.759   35.973   12.837   0.0000   0.0000   35.973   12.837  ?   ?    53.941   10.759 0.000000 10.75892 
1 1 1  -14   24   23 o   77.309   15.658   78.139   26.797   78.139   26.797   0.0000   0.0000   77.309   15.658  ?   ?  0.000000 15.65758 
1 1 1  -14   25    1 o  110.408   8.8960  141.427   22.326   0.0000   0.0000  141.427   22.326  ?   ?   110.408   8.8960 0.000000 8.896021 
1 1 1  -14   25    2 o  242.245   11.871  681.400   65.725  681.400   65.725   0.0000   0.0000  242.245   11.871  ?   ?  0.000000 11.87137 
1 1 1  -14   25    3 o   39.823   8.6944   18.993   7.7143   11.893   11.540   24.728   10.372   34.064   11.950   45.375   10.218 -11.31101 15.72304 
1 1 1  -14   25    4 o  231.325   7.8473  617.156   41.554  652.412   61.909  588.249   56.058  237.041   11.426  225.190   10.891 11.85104 15.78556 
1 1 1  -14   25    5 o  275.721   11.740  883.129   74.035   0.0000   0.0000  883.129   74.035  ?   ?   275.721   11.740 0.000000 11.73980 
1 1 1  -14   25    6 o  185.871   7.3684  398.569   31.334  403.571   47.521  394.721   41.679  186.260   11.181  184.494   9.8906 1.765610 14.92765 
1 1 1  -14   25    7 o   36.516   8.6784   16.013   7.1571   19.707   11.077   13.365   9.3774   40.642   11.419   34.150   10.741 6.491467 15.67719 
1 1 1  -14   25    8 o   55.599   7.8398   36.355   9.7154   40.948   14.722   32.812   12.931   58.392   11.407   52.188   11.147 6.203812 15.94940 
1 1 1  -14   25    9 o  187.712   7.5026  407.237   32.220  391.247   48.729  419.658   42.948  182.910   11.682  189.984   9.8952 -7.074493 15.30993 
1 1 1  -14   25   10 o  174.777   11.385  357.653   45.369  357.653   45.369   0.0000   0.0000  174.777   11.385  ?   ?  0.000000 11.38540 
1 1 1  -14   25   11 o  116.924   11.971  161.662   31.636  161.662   31.636   0.0000   0.0000  116.924   11.971  ?   ?  0.000000 11.97128 
1 1 1  -14   25   12 o   83.926   13.479   85.140   25.055   85.140   25.055   0.0000   0.0000   83.926   13.479  ?   ?  0.000000 13.47855 
1 1 1  -14   25   13 o  147.156   7.3535  251.396   24.728  278.978   39.377  233.435   31.775  153.770   11.248  141.062   9.8888 12.70802 14.97700 
1 1 1  -14   25   14 o  153.161   7.4042  272.661   25.920  285.772   41.017  263.944   33.445  155.271   11.607  149.914   9.7852 5.356964 15.18142 
1 1 1  -14   25   15 o  135.572   7.4342  214.075   23.016  217.253   37.178  212.100   29.308  134.818   12.160  134.242   9.5866 0.5762787 15.48442 
1 1 1  -14   25   16 o   31.685   10.138   11.618   8.3223   11.696   18.003   11.596   9.3853   37.513   14.587   32.173   10.793 5.339390 18.14561 
1 1 1  -14   25   17 o  106.492   7.4810  132.736   18.147  196.221   31.042   99.778   22.367  128.326   10.648   91.140   10.922 37.18650 15.25385 
1 1 1  -14   25   18 o   34.300   9.6999   14.285   7.9659   13.205   15.127   14.699   9.3703   36.475   13.559   35.018   10.692 1.456333 17.26730 
1 1 1  -14   25   19 o   60.604   8.4231   43.937   11.386   54.216   21.482   39.921   13.428   65.120   14.735   57.026   10.663 8.094501 18.18888 
1 1 1  -14   25   20 o   0.0000   0.0000 -17.0679   2.1461   0.0000   0.0000 -17.0679   2.1461  ?   ?    0.0000   0.0000 0.000000 0.000000 
1 1 1  -14   25   21 o   54.223   10.362   36.258   12.411   0.0000   0.0000   36.258   12.411  ?   ?    54.223   10.362 0.000000 10.36208 
1 1 1  -14   26    2 o  138.233   9.0610  221.475   28.555   0.0000   0.0000  221.475   28.555  ?   ?   138.233   9.0610 0.000000 9.061010 
1 1 1  -14   26    3 o   88.961   6.7676   91.596   13.698   90.414   21.135   92.452   17.987   87.741   10.731   89.062   8.9304 -1.321251 13.96054 
1 1 1  -14   26    4 o  180.500   9.7014  377.771   39.996   0.0000   0.0000  377.771   39.996  ?   ?   180.500   9.7014 0.000000 9.701425 
1 1 1  -14   26    5 o  298.180   8.9156  1028.16   60.875  1072.10   89.896  990.946   82.731  303.016   12.971  291.529   12.407 11.48669 17.94984 
1 1 1  -14   26    6 f  123.689   6.8666  176.785   19.394  148.810   29.867  197.180   25.502  112.525   11.751  130.367   8.5807 -17.84293 14.55054 
1 1 1  -14   26    7 o   61.124   7.8051   43.815   10.688   39.207   16.089   47.454   14.298   56.869   12.666   63.182   10.220 -6.313133 16.27522 
1 1 1  -14   26    8 o  175.645   7.3749  356.744   29.629  331.956   44.960  375.774   39.394  168.290   11.727  179.740   9.5953 -11.44962 15.15249 
1 1 1  -14   26    9 o  142.458   7.1075  234.896   23.138  227.439   35.411  240.451   30.566  139.177   11.193  143.639   9.3331 -4.461655 14.57358 
1 1 1  -14   26   10 o   27.219   9.8737   7.1555   7.9439   12.128   16.627   5.6846   9.0427   37.278   14.139   26.952   10.376 10.32566 17.53747 
1 1 1  -14   26   11 o  174.510   11.726  359.322   46.637  359.322   46.637   0.0000   0.0000  174.510   11.726  ?   ?  0.000000 11.72567 
1 1 1  -14   26   12 o  151.209   11.895  271.028   40.902  271.028   40.902   0.0000   0.0000  151.209   11.895  ?   ?  0.000000 11.89524 
1 1 1  -14   26   13 o  145.705   12.186  253.017   40.331  253.017   40.331   0.0000   0.0000  145.705   12.186  ?   ?  0.000000 12.18579 
1 1 1  -14   26   14 o  122.013   7.2009  173.405   20.052  201.669   32.648  156.285   25.409  130.271   11.036  115.049   9.7251 15.22216 14.70952 
1 1 1  -14   26   15 o   32.918   9.5853   12.997   7.6707   7.7137   15.459   14.723   8.8350   33.510   13.366   35.012   10.313 -1.502296 16.88167 
1 1 1  -14   26   16 o   82.375   7.7006   79.814   14.373   81.216   25.790   79.183   17.311   80.658   14.480   81.533   9.4357 -0.8744125 17.28276 
1 1 1  -14   26   17 o   94.769   7.4949  105.497   16.150  146.564   28.511   86.092   19.598  110.165   11.456   84.613   10.317 25.55218 15.41695 
1 1 1  -14   26   18 o  102.154   7.3999  122.628   17.212  123.138   29.486  122.364   21.199   99.789   13.214  101.364   9.2236 -1.574432 16.11451 
1 1 1  -14   26   19 o   43.771   9.2839   23.512   9.0266   21.834   17.439   24.126   10.550   42.896   14.710   44.062   10.578 -1.166168 18.11822 
1 1 1  -14   26   20 o   39.010   10.411   18.881   9.4839   0.0000   0.0000   18.881   9.4839  ?   ?    39.010   10.411 0.000000 10.41128 
1 1 1  -14   27    1 o  102.945   6.5875  122.452   15.465  132.620   23.549  114.742   20.506  106.667   9.7376   99.265   9.1130 7.402435 13.33673 
1 1 1  -14   27    2 o  123.989   8.9245  178.488   25.197   0.0000   0.0000  178.488   25.197  ?   ?   123.989   8.9245 0.000000 8.924518 
1 1 1  -14   27    3 o  186.483   9.7654  403.648   41.602   0.0000   0.0000  403.648   41.602  ?   ?   186.483   9.7654 0.000000 9.765435 
1 1 1  -14   27    4 o  264.671   8.4903  810.159   51.447  725.408   76.160  881.292   69.774  248.766   13.404  275.204   11.082 -26.43874 17.39229 
1 1 1  -14   27    5 o  167.968   7.0888  325.899   27.234  344.122   41.638  312.273   36.004  171.797   10.624  163.877   9.6262 7.920425 14.33667 
1 1 1  -14   27    6 o  174.063   7.3107  350.314   29.107  332.253   44.269  364.068   38.632  168.421   11.535  176.916   9.5608 -8.494949 14.98245 
1 1 1  -14   27    7 o   39.964   9.1424   19.255   8.1938   26.501   12.255   13.396   11.019   46.730   11.515   34.861   11.695 11.86923 16.41259 
1 1 1  -14   27    8 o  160.461   7.1921  298.152   26.389  287.720   40.449  305.882   34.819  156.441   11.356  161.950   9.4193 -5.508759 14.75397 
1 1 1  -14   27    9 f  200.399   7.7238  465.879   35.417  461.741   54.281  468.946   46.736  197.839   12.025  200.169   10.219 -2.329300 15.78055 
1 1 1  -14   27   10 o  181.569   7.5180  382.671   31.225  378.839   48.221  385.438   40.976  179.023   11.816  181.401   9.8910 -2.378281 15.40928 
1 1 1  -14   27   11 o   66.316   8.0881   51.836   12.042   45.462   20.893   55.007   14.736   60.371   15.128   67.942   9.7390 -7.570347 17.99201 
1 1 1  -14   27   12 o   62.125   14.515   48.157   20.297   48.157   20.297   0.0000   0.0000   62.125   14.515  ?   ?  0.000000 14.51470 
1 1 1  -14   27   13 o  215.026   12.775  554.098   62.687  554.098   62.687   0.0000   0.0000  215.026   12.775  ?   ?  0.000000 12.77459 
1 1 1  -14   27   14 o   35.720   13.790   10.898   16.003   10.898   16.003   0.0000   0.0000   35.720   13.790  ?   ?  0.000000 13.78965 
1 1 1  -14   27   15 o  152.067   7.4434  270.246   25.869  271.037   41.655  269.750   33.005  149.887   12.229  150.981   9.5854 -1.093262 15.53804 
1 1 1  -14   27   16 o   24.647   9.3917   5.1693   7.3575 -27.0694   15.426   14.663   8.3710   20.551   10.027   34.743   9.9825 -14.19219 14.14910 
1 1 1  -14   27   17 o   30.750   10.028   10.952   8.1181  -5.5850   17.746   15.329   9.1294   28.992   12.978   35.500   10.490 -6.507828 16.68772 
1 1 1  -14   27   18 f   54.874   9.0588   36.504   10.998   58.646   21.688   28.838   12.761   67.652   14.425   47.935   11.714 19.71678 18.58198 
1 1 1  -14   27   19 f   87.731   7.5999   91.016   15.134   91.244   26.320   90.903   18.499   84.893   14.012   86.971   9.4288 -2.078049 16.88941 
1 1 1  -14   28    1 f  230.361   7.7732  613.016   40.991  636.266   61.138  594.031   55.248  233.643   11.449  225.977   10.695 7.665344 15.66765 
1 1 1  -14   28    2 o   58.213   9.9401   40.356   12.789   0.0000   0.0000   40.356   12.789  ?   ?    58.213   9.9401 0.000000 9.940073 
1 1 1  -14   28    3 o  102.162   8.8190  121.671   20.452   0.0000   0.0000  121.671   20.452  ?   ?   102.162   8.8190 0.000000 8.818983 
1 1 1  -14   28    4 o  153.213   9.2396  273.132   32.302   0.0000   0.0000  273.132   32.302  ?   ?   153.213   9.2396 0.000000 9.239597 
1 1 1  -14   28    5 o  170.200   7.3107  335.259   28.458  324.029   42.597  344.311   38.245  166.233   11.244  171.852   9.7479 -5.618881 14.88126 
1 1 1  -14   28    6 o  237.388   8.2555  653.814   44.858  563.067   67.050  727.340   60.354  218.077   13.478  249.443   10.578 -31.36588 17.13346 
1 1 1  -14   28    7 o  108.987   7.2813  138.027   18.088   98.571   27.312  168.853   24.140   90.354   13.607  120.234   8.8197 -29.87929 16.21571 
1 1 1  -14   28    8 o  148.050   7.2401  254.371   24.498  247.984   38.311  258.789   31.864  144.772   11.642  148.712   9.3947 -3.940643 14.95963 
1 1 1  -14   28    9 o   45.935   9.6884   25.551   9.8807   39.786   17.548   18.944   11.956   56.730   13.658   39.851   12.059 16.87906 18.22010 
1 1 1  -14   28   10 o   98.820   7.2483  113.870   16.306  100.159   26.941  121.798   20.484   90.794   13.341  101.801   8.8657 -11.00684 16.01823 
1 1 1  -14   28   11 o   69.910   7.5460   57.446   11.902   39.387   20.316   66.884   14.687   56.051   15.358   75.215   8.6765 -19.16416 17.63983 
1 1 1  -14   28   12 o  215.783   7.9361  543.578   39.191  567.898   60.428  525.922   51.488  217.945   12.143  210.691   10.695 7.253479 16.18104 
1 1 1  -14   28   13 o   57.908   15.570   42.615   21.114   42.615   21.114   0.0000   0.0000   57.908   15.570  ?   ?  0.000000 15.56988 
1 1 1  -14   28   14 o  114.815   13.019  161.117   33.663  161.117   33.663   0.0000   0.0000  114.815   13.019  ?   ?  0.000000 13.01904 
1 1 1  -14   28   15 o   63.509   15.074   51.724   21.616   51.724   21.616   0.0000   0.0000   63.509   15.074  ?   ?  0.000000 15.07421 
1 1 1  -14   28   16 o   59.524   8.4932   42.507   11.261   26.439   20.685   49.276   13.425   46.765   16.020   63.854   9.4569 -17.08852 18.60323 
1 1 1  -14   28   17 o   33.705   10.134   13.765   8.4626   18.507   17.843   12.389   9.6125   40.832   14.800   32.744   10.922 8.087452 18.39369 
1 1 1  -14   28   18 o   44.327   9.6409   24.254   9.5174   23.040   20.279   24.597   10.778   44.359   15.815   44.397   10.714 -0.3820038E-01 19.10233 
1 1 1  -14   29    1 o  218.365   10.377  555.765   51.796   0.0000   0.0000  555.765   51.796  ?   ?   218.365   10.377 0.000000 10.37673 
1 1 1  -14   29    2 o  130.775   6.7095  197.818   20.047  196.073   30.551  199.138   26.567  129.383   10.388  130.762   8.9161 -1.379135 13.68934 
1 1 1  -14   29    3 o   86.214   6.8049   86.333   13.340   68.853   20.790   98.568   17.393   75.687   12.412   91.869   8.3497 -16.18181 14.95918 
1 1 1  -14   29    4 o  241.628   11.084  684.426   61.235   0.0000   0.0000  684.426   61.235  ?   ?   241.628   11.084 0.000000 11.08445 
1 1 1  -14   29    5 o  133.621   9.5570  209.079   29.081   0.0000   0.0000  209.079   29.081  ?   ?   133.621   9.5570 0.000000 9.556960 
1 1 1  -14   29    6 o  114.109   9.5305  152.909   24.703   0.0000   0.0000  152.909   24.703  ?   ?   114.109   9.5305 0.000000 9.530543 
1 1 1  -14   29    7 o   79.750   8.2730   74.708   14.906   94.488   26.023   65.050   18.184   88.304   13.265   73.622   11.120 14.68172 17.30967 
1 1 1  -14   29    8 o   93.108   7.5506  101.299   15.978   81.166   24.360  116.502   21.168   81.513   13.509   99.397   9.4014 -17.88412 16.45839 
1 1 1  -14   29    9 o   91.001   7.4859   96.859   15.479   73.461   24.657  112.078   19.885   76.985   14.503   97.522   8.9961 -20.53655 17.06644 
1 1 1  -14   29   10 o  131.165   7.3244  200.633   21.936  177.485   34.305  216.645   28.532  121.353   12.511  135.645   9.2304 -14.29240 15.54714 
1 1 1  -14   29   11 o   90.057   7.6006   95.146   15.545   94.466   25.202   95.564   19.750   87.908   12.888   89.596   9.7740 -1.688446 16.17525 
1 1 1  -14   29   12 o  158.533   7.4778  293.751   27.100  275.636   42.744  305.927   35.043  150.996   12.459  160.825   9.5478 -9.829056 15.69692 
1 1 1  -14   29   13 o   68.098   14.800   59.000   22.443   59.000   22.443   0.0000   0.0000   68.098   14.800  ?   ?  0.000000 14.79984 
1 1 1  -14   29   14 o   55.584   15.644   39.848   20.772   39.848   20.772   0.0000   0.0000   55.584   15.644  ?   ?  0.000000 15.64430 
1 1 1  -14   29   15 o   84.107   7.6511   83.612   14.591   80.680   24.430   85.238   18.192   80.005   13.819   84.217   9.5936 -4.212288 16.82304 
1 1 1  -14   29   16 o   59.797   8.4733   42.978   11.290   68.162   21.281   33.113   13.319   73.615   13.090   51.388   11.584 22.22718 17.47997 
1 1 1  -14   29   17 o   52.519   9.0007   33.559   10.447   36.610   20.500   32.488   12.142   52.996   15.734   51.112   10.706 1.883617 19.03114 
1 1 1  -14   29   18 o   28.815   12.577  -0.9184   15.678  -0.9184   15.678   0.0000   0.0000   28.815   12.577  ?   ?  0.000000 12.57682 
1 1 1  -14   29   19 o   34.042   13.521   9.6305   15.758   9.6305   15.758   0.0000   0.0000   34.042   13.521  ?   ?  0.000000 13.52150 
1 1 1  -14   30    1 o  180.630   7.2101  377.881   29.796  361.286   45.173  390.661   39.642  175.298   11.301  182.981   9.4828 -7.683655 14.75259 
1 1 1  -14   30    2 o   42.750   8.6613   21.976   8.1971  -5.6783   13.047   40.013   10.536   24.712   11.090   58.196   8.1183 -33.48476 13.74401 
1 1 1  -14   30    3 o  100.661   7.3193  117.948   16.775   84.378   24.484  147.648   23.029   83.475   13.235  112.268   9.0239 -28.79258 16.01889 
1 1 1  -14   30    4 o   62.204   8.6280   45.843   11.973   15.337   16.863   76.855   17.002   39.245   14.363   80.650   9.3703 -41.40469 17.14923 
1 1 1  -14   30    5 o   79.402   10.395   75.126   18.467   0.0000   0.0000   75.126   18.467  ?   ?    79.402   10.395 0.000000 10.39455 
1 1 1  -14   30    6 o   94.387   10.063  105.631   21.440   0.0000   0.0000  105.631   21.440  ?   ?    94.387   10.063 0.000000 10.06347 
1 1 1  -14   30    7 o   95.529   9.6542  108.056   20.852   0.0000   0.0000  108.056   20.852  ?   ?    95.529   9.6542 0.000000 9.654216 
1 1 1  -14   30    8 f   90.006   7.7466   95.019   15.828  105.812   25.719   88.438   20.082   93.492   12.298   86.026   10.394 7.465683 16.10159 
1 1 1  -14   30    9 o   79.797   7.6950   74.880   13.902   65.410   22.320   80.883   17.770   72.492   13.937   82.411   9.5846 -9.918678 16.91475 
1 1 1  -14   30   10 o   69.916   8.1134   57.884   12.763   48.830   21.523   62.794   15.850   61.924   15.262   72.351   9.8088 -10.42685 18.14188 
1 1 1  -14   30   11 f   92.134   9.6648  101.340   20.110   0.0000   0.0000  101.340   20.110  ?   ?    92.134   9.6648 0.000000 9.664783 
1 1 1  -14   30   12 o   42.069   10.371   21.874   9.9374   25.233   16.859   20.086   12.302   45.290   14.422   40.485   12.228 4.804737 18.90845 
1 1 1  -14   30   13 o   75.001   7.8244   66.678   13.255   94.956   21.387   49.040   16.891   88.476   10.766   62.693   12.192 25.78242 16.26460 
1 1 1  -14   30   14 f   71.988   14.306   66.205   22.777   66.205   22.777   0.0000   0.0000   71.988   14.306  ?   ?  0.000000 14.30600 
1 1 1  -14   30   15 o   34.747   13.526   10.621   15.493   10.621   15.493   0.0000   0.0000   34.747   13.526  ?   ?  0.000000 13.52560 
1 1 1  -14   30   16 f   26.851   9.9958   6.9047   8.2273   18.827   15.176   1.9421   9.7910   39.917   13.721   24.647   10.321 15.26994 17.16888 
1 1 1  -14   30   17 o   39.229   15.120   15.306   19.218   15.306   19.218   0.0000   0.0000   39.229   15.120  ?   ?  0.000000 15.12023 
1 1 1  -14   30   18 o   64.081   16.492   55.845   24.368   55.845   24.368   0.0000   0.0000   64.081   16.492  ?   ?  0.000000 16.49169 
1 1 1  -14   31    1 o   71.021   11.726   60.905   18.426   60.905   18.426   0.0000   0.0000   71.021   11.726  ?   ?  0.000000 11.72624 
1 1 1  -14   31    2 o  159.675   7.3567  296.309   26.857  220.438   39.803  359.719   36.388  135.660   12.956  175.353   9.0830 -39.69296 15.82273 
1 1 1  -14   31    3 o  166.687   7.3216  323.037   27.909  283.450   41.579  355.499   37.652  154.351   11.841  174.064   9.4714 -19.71254 15.16323 
1 1 1  -14   31    4 o   90.258   7.7586   95.427   15.898   45.786   22.759  142.730   22.217   60.229   16.152  110.190   8.8699 -49.96153 18.42748 
1 1 1  -14   31    5 o  186.812   7.5936  406.660   32.452  419.311   50.049  397.483   42.628  187.626   11.694  183.503   10.173 4.123245 15.49991 
1 1 1  -14   31    6 o   36.358   12.406   14.797   12.401   0.0000   0.0000   14.797   12.401  ?   ?    36.358   12.406 0.000000 12.40562 
1 1 1  -14   31    7 f   75.938   10.282   69.253   17.441   0.0000   0.0000   69.253   17.441  ?   ?    75.938   10.282 0.000000 10.28245 
1 1 1  -14   31    8 o   79.547   9.9820   75.829   17.803   0.0000   0.0000   75.829   17.803  ?   ?    79.547   9.9820 0.000000 9.981975 
1 1 1  -14   31    9 o   25.264   9.7748   5.0750   8.0539   19.498   13.233  -3.4112   10.150   40.260   12.773   22.180   9.8798 18.07998 16.14767 
1 1 1  -14   31   10 o   55.705   8.8305   37.380   10.901   29.156   17.540   42.555   13.914   48.199   14.611   58.921   10.695 -10.72171 18.10699 
1 1 1  -14   31   11 o   47.499   9.8810   27.742   10.408   35.389   16.975   23.135   13.176   52.682   13.869   43.100   12.566 9.581242 18.71482 
1 1 1  -14   31   12 o   49.585   9.7926   30.206   10.736   10.723   18.213   40.582   13.291   36.553   14.531   57.436   10.480 -20.88299 17.91609 
1 1 1  -14   31   13 o   48.484   9.8179   28.966   10.538   31.589   17.001   27.330   13.428   49.633   14.215   46.488   12.380 3.145489 18.85062 
1 1 1  -14   31   14 o  107.896   13.200  145.341   31.971  145.341   31.971   0.0000   0.0000  107.896   13.200  ?   ?  0.000000 13.20030 
1 1 1  -14   31   15 o   76.031   14.518   74.627   24.383   74.627   24.383   0.0000   0.0000   76.031   14.518  ?   ?  0.000000 14.51836 
1 1 1  -14   31   16 o   35.790   13.950   11.865   16.496   11.865   16.496   0.0000   0.0000   35.790   13.950  ?   ?  0.000000 13.94956 
1 1 1  -14   31   17 o   26.604   11.953  -4.7782   15.201  -4.7782   15.201   0.0000   0.0000   26.604   11.953  ?   ?  0.000000 11.95268 
1 1 1  -14   32    1 o   78.439   10.912   73.897   19.092   73.897   19.092   0.0000   0.0000   78.439   10.912  ?   ?  0.000000 10.91224 
1 1 1  -14   32    2 o  135.886   10.547  219.070   32.598  219.070   32.598   0.0000   0.0000  135.886   10.547  ?   ?  0.000000 10.54693 
1 1 1  -14   32    3 o  109.740   7.3165  140.673   18.301  116.837   27.933  158.602   24.225   98.086   12.722  115.946   9.1892 -17.85976 15.69343 
1 1 1  -14   32    4 o   82.383   7.7458   79.810   14.457  110.771   23.064   59.773   18.554   96.208   10.635   69.891   12.013 26.31666 16.04431 
1 1 1  -14   32    5 o   83.786   7.9172   82.688   15.027   78.445   24.580   85.221   18.988   79.403   14.016   84.411   10.007 -5.007797 17.22140 
1 1 1  -14   32    6 o   81.150   7.9826   77.724   14.658   80.379   24.516   76.247   18.287   80.375   13.802   79.636   10.255 0.7392502 17.19492 
1 1 1  -14   32    7 o   79.436   8.1608   74.706   14.650   84.666   25.576   69.842   17.873   82.257   14.068   75.980   10.545 6.277321 17.58148 
1 1 1  -14   32    8 o  100.860   9.5421  121.443   21.801   0.0000   0.0000  121.443   21.801  ?   ?   100.860   9.5421 0.000000 9.542116 
1 1 1  -14   32    9 o  118.190   9.5759  166.781   25.723   0.0000   0.0000  166.781   25.723  ?   ?   118.190   9.5759 0.000000 9.575936 
1 1 1  -14   32   10 o   40.862   10.116   20.699   9.4249   12.728   15.490   25.385   11.876   36.101   13.657   45.011   11.476 -8.910458 17.83866 
1 1 1  -14   32   11 o   63.478   8.7133   48.492   12.345   38.746   20.678   53.889   15.389   54.463   15.702   66.324   10.468 -11.86066 18.87176 
1 1 1  -14   32   12 o   40.934   10.551   20.895   9.9632   27.543   17.206   17.542   12.220   46.614   14.534   38.080   12.294 8.533779 19.03623 
1 1 1  -14   32   13 o  130.729   7.5017  201.620   22.387  183.328   36.072  213.079   28.551  121.111   13.206  133.340   9.4007 -12.22926 16.21026 
1 1 1  -14   32   14 o   71.762   8.4389   61.854   13.618   44.483   23.701   70.415   16.639   57.437   16.883   76.067   9.7667 -18.63010 19.50485 
1 1 1  -14   32   15 o   37.115   14.396   13.392   17.503   13.392   17.503   0.0000   0.0000   37.115   14.396  ?   ?  0.000000 14.39608 
1 1 1  -14   33    1 o   28.934   10.256   8.7302   8.5163   7.8005   11.162   10.025   13.174   30.180   11.551   33.221   12.589 -3.041170 17.08516 
1 1 1  -14   33    2 o   34.610   13.061   11.184   14.147   11.184   14.147   0.0000   0.0000   34.610   13.061  ?   ?  0.000000 13.06077 
1 1 1  -14   33    3 o   57.606   13.729   41.838   17.872   41.838   17.872   0.0000   0.0000   57.606   13.729  ?   ?  0.000000 13.72851 
1 1 1  -14   33    4 o   94.001   7.4801  103.829   15.986   93.371   24.562  111.515   21.057   87.147   12.665   96.685   9.6280 -9.537788 15.90923 
1 1 1  -14   33    5 o   78.215   8.2554   72.577   14.579  113.012   23.498   47.269   18.590   96.767   10.775   61.139   13.613 35.62839 17.36165 
1 1 1  -14   33    6 o   56.597   9.9557   39.084   12.446   45.304   20.285   35.330   15.760   59.310   14.932   52.839   13.081 6.471729 19.85135 
1 1 1  -14   33    7 o  117.340   7.6130  162.105   20.368  164.626   33.460  160.621   25.673  115.519   12.852  115.826   9.7594 -0.3077393 16.13765 
1 1 1  -14   33    8 o   31.605   11.060   10.981   9.8816   10.792   19.130   11.050   11.541   37.097   14.844   32.621   11.891 4.475414 19.01925 
1 1 1  -14   33    9 o   30.325   11.751   7.8613   11.654   0.0000   0.0000   7.8613   11.654  ?   ?    30.325   11.751 0.000000 11.75138 
1 1 1  -14   33   10 o   38.360   12.382   17.848   12.396   0.0000   0.0000   17.848   12.396  ?   ?    38.360   12.382 0.000000 12.38217 
1 1 1  -14   33   11 o   27.679   10.321   7.3679   8.7774   21.671   15.475   0.5833   10.658   42.012   13.853   24.741   10.581 17.27074 17.43144 
1 1 1  -14   33   12 o  132.687   7.3969  207.838   22.411  225.180   36.217  197.078   28.528  135.179   11.805  127.799   9.8126 7.379768 15.35107 
1 1 1  -14   33   13 o   32.676   13.142   8.0625   15.075   8.0625   15.075   0.0000   0.0000   32.676   13.142  ?   ?  0.000000 13.14185 
1 1 1  -14   33   14 o   72.190   14.946   69.059   23.919   69.059   23.919   0.0000   0.0000   72.190   14.946  ?   ?  0.000000 14.94579 
1 1 1  -14   34    1 o  142.419   7.1551  237.276   23.286  276.289   36.233  209.826   30.393  152.013   10.461  132.591   10.075 19.42249 14.52353 
1 1 1  -14   34    2 o  148.667   7.2209  258.799   24.536  225.340   37.346  284.209   32.545  136.124   12.094  154.802   9.2125 -18.67793 15.20283 
1 1 1  -14   34    3 o  118.173   11.320  169.257   30.293  169.257   30.293   0.0000   0.0000  118.173   11.320  ?   ?  0.000000 11.32029 
1 1 1  -14   34    4 o   42.974   13.738   22.688   15.285   22.688   15.285   0.0000   0.0000   42.974   13.738  ?   ?  0.000000 13.73796 
1 1 1  -14   34    5 o   20.744   9.1659  -2.1710   8.5623   18.248   15.892 -10.5229   10.164   39.885   14.021   19.056   8.9802 20.82893 16.65014 
1 1 1  -14   34    6 o   99.332   7.4518  116.437   16.845  122.668   28.259  113.003   20.980   99.383   12.693   96.960   9.5629 2.422943 15.89214 
1 1 1  -14   34    7 o   51.502   9.8913   32.685   11.254   51.938   22.106   25.950   13.075   62.866   15.451   45.273   12.287 17.59219 19.74061 
1 1 1  -14   34    8 o   34.323   10.537   14.315   9.0843  -5.8695   19.976   19.578   10.200   30.519   13.708   39.602   10.895 -9.082344 17.50998 
1 1 1  -14   34    9 o   76.641   9.9759   71.495   17.112   0.0000   0.0000   71.495   17.112  ?   ?    76.641   9.9759 0.000000 9.975865 
1 1 1  -14   34   10 o   35.869   11.532   15.584   10.760   0.0000   0.0000   15.584   10.760  ?   ?    35.869   11.532 0.000000 11.53210 
1 1 1  -14   34   11 o   35.147   10.466   15.271   9.0594   23.628   17.071   11.995   10.689   43.440   14.557   32.667   11.497 10.77258 18.54953 
1 1 1  -14   34   12 o   64.662   14.990   55.758   21.786   55.758   21.786   0.0000   0.0000   64.662   14.990  ?   ?  0.000000 14.98954 
1 1 1  -14   34   13 o   69.914   14.595   64.802   22.635   64.802   22.635   0.0000   0.0000   69.914   14.595  ?   ?  0.000000 14.59466 
1 1 1  -14   35    1 o   33.657   10.853   13.412   9.5249   22.508   16.087   8.5018   11.819   42.938   14.123   30.938   11.875 12.00017 18.45163 
1 1 1  -14   35    2 o   43.943   9.7885   23.886   9.6080   19.343   14.616   27.343   12.750   40.194   13.469   46.564   11.901 -6.369888 17.97350 
1 1 1  -14   35    3 o   48.210   13.376   29.708   15.302   29.708   15.302   0.0000   0.0000   48.210   13.376  ?   ?  0.000000 13.37592 
1 1 1  -14   35    4 f   60.100   13.796   46.548   18.605   46.548   18.605   0.0000   0.0000   60.100   13.796  ?   ?  0.000000 13.79619 
1 1 1  -14   35    5 o  136.604   12.142  230.179   37.627  230.179   37.627   0.0000   0.0000  136.604   12.142  ?   ?  0.000000 12.14178 
1 1 1  -14   35    6 o   90.706   7.6408   97.566   15.741   72.621   26.825  110.667   19.439   73.920   16.272   96.076   8.9282 -22.15602 18.56001 
1 1 1  -14   35    7 o   96.369   7.6746  110.154   16.815  153.889   28.736   87.382   20.735  111.916   11.358   84.268   10.996 27.64796 15.80820 
1 1 1  -14   35    8 o  106.403   7.6196  134.257   18.463  136.339   31.575  133.175   22.759  103.607   13.624  104.979   9.5617 -1.372169 16.64447 
1 1 1  -14   35    9 o   39.460   10.739   19.606   9.9722   7.2291   19.338   24.089   11.639   35.013   14.571   43.513   11.498 -8.500065 18.56073 
1 1 1  -14   35   10 o   65.315   10.429   52.995   15.091   0.0000   0.0000   52.995   15.091  ?   ?    65.315   10.429 0.000000 10.42939 
1 1 1  -14   35   12 o   31.746   13.067   6.5058   15.319   6.5058   15.319   0.0000   0.0000   31.746   13.067  ?   ?  0.000000 13.06683 
1 1 1  -14   36    1 o   39.020   14.287   16.820   16.689   16.820   16.689   0.0000   0.0000   39.020   14.287  ?   ?  0.000000 14.28741 
1 1 1  -14   36    2 o   27.847   10.048   8.0761   8.2124   9.2182   12.669   7.2483   10.785   31.860   12.277   29.120   11.299 2.740295 16.68553 
1 1 1  -14   36    3 o   16.208   7.9151 -17.3113   9.6716 -17.3113   9.6716   0.0000   0.0000   16.208   7.9151  ?   ?  0.000000 7.915127 
1 1 1  -14   36    4 o   31.233   10.286   11.444   8.5323  -1.6281   13.165   20.913   11.204   26.111   11.458   40.756   11.496 -14.64503 16.23072 
1 1 1  -14   36    5 o   36.585   14.419   11.996   17.790   11.996   17.790   0.0000   0.0000   36.585   14.419  ?   ?  0.000000 14.41876 
1 1 1  -14   36    6 o   92.731   12.702  108.517   26.292  108.517   26.292   0.0000   0.0000   92.731   12.702  ?   ?  0.000000 12.70168 
1 1 1  -14   36    7 o   60.920   9.1351   45.386   12.365   27.582   22.088   53.511   14.922   46.662   16.518   65.757   10.232 -19.09546 19.43054 
1 1 1  -14   36    8 f   24.181   9.9532   2.9535   8.8882   7.4487   18.910   1.6789   10.070   34.654   14.414   24.585   10.390 10.06907 17.76877 
1 1 1  -14   36    9 o   61.906   8.7785   46.785   12.109   39.928   23.705   49.206   14.085   53.713   17.101   62.922   10.107 -9.208912 19.86491 
1 1 1  -14   37    1 o   40.241   10.288   20.320   9.5257   20.254   15.323   20.361   12.161   40.710   13.791   40.235   12.160 0.4749718 18.38626 
1 1 1  -14   37    2 o   41.035   10.782   21.243   10.273   25.318   16.495   18.661   13.130   44.524   14.275   38.944   12.756 5.580566 19.14412 
1 1 1  -14   37    3 o   63.270   8.5736   48.503   12.116   25.275   18.243   66.832   16.206   44.653   15.049   73.871   9.8120 -29.21751 17.96483 
1 1 1  -14   37    4 o   48.224   9.6339   28.935   10.278   33.254   15.080   25.190   14.045   50.542   12.956   44.183   12.999 6.359394 18.35310 
1 1 1  -14   37    5 o   18.909   8.6762  -5.3783   8.5456 -10.7542   16.035  -3.2458   10.099   25.150   11.662   21.901   9.7985 3.248846 15.23209 
1 1 1  -14   37    6 o   63.108   15.559   54.318   22.364   54.318   22.364   0.0000   0.0000   63.108   15.559  ?   ?  0.000000 15.55886 
1 1 1  -14   37    7 o   53.685   16.063   39.726   21.301   39.726   21.301   0.0000   0.0000   53.685   16.063  ?   ?  0.000000 16.06290 
1 1 1  -14   37    8 o   84.905   8.3396   87.116   16.023   76.779   27.685   92.323   19.648   74.279   16.669   86.419   10.108 -12.14072 19.49448 
1 1 1  -14   37    9 f   87.868   15.251  103.617   29.607  103.617   29.607   0.0000   0.0000   87.868   15.251  ?   ?  0.000000 15.25125 
1 1 1  -14   38    1 o   28.007   11.713   3.4961   12.588   0.0000   0.0000   3.4961   12.588  ?   ?    28.007   11.713 0.000000 11.71324 
1 1 1  -14   38    2 o   46.865   10.876   28.008   11.459   21.020   18.089   32.690   14.809   41.516   14.921   49.930   12.860 -8.413391 19.69807 
1 1 1  -14   38    3 o   26.318   10.339   5.6598   9.1207   1.1665   13.814   9.1328   12.144   27.768   11.963   31.094   12.010 -3.325476 16.95196 
1 1 1  -14   38    4 o   75.388   8.1707   68.708   13.896   68.502   21.433   68.858   18.251   72.297   13.426   73.919   11.114 -1.621696 17.42913 
1 1 1  -14   38    5 o   67.468   9.2187   56.007   13.886   62.319   22.364   52.048   17.714   67.890   14.789   63.176   12.672 4.714382 19.47562 
1 1 1  -14   38    6 o   92.037   8.0955  102.104   16.907  106.907   27.218   99.087   21.573   90.456   13.542   89.013   10.792 1.443474 17.31624 
1 1 1  -14   38    7 o   68.364   16.587   65.527   25.728   65.527   25.728   0.0000   0.0000   68.364   16.587  ?   ?  0.000000 16.58742 
1 1 1  -14   39    1 o   21.783   9.4511  -0.3120   8.7431   18.769   15.062 -10.0088   10.737   38.958   13.653   19.707   9.2695 19.25053 16.50266 
1 1 1  -14   39    2 o   26.130   11.227   1.1935   12.104   0.0000   0.0000   1.1935   12.104  ?   ?    26.130   11.227 0.000000 11.22733 
1 1 1  -14   39    3 o  113.474   7.6131  154.319   19.689  132.708   30.279  170.152   25.917  100.729   13.448  117.618   9.6981 -16.88883 16.58047 
1 1 1  -14   39    4 o   30.184   10.862   10.121   9.5898   2.4338   14.588   15.971   12.726   28.902   12.370   36.228   12.559 -7.326200 17.62834 
1 1 1  -14   39    5 o   35.257   11.550   15.413   10.764   18.942   17.083   13.089   13.862   39.630   14.464   34.602   12.956 5.027386 19.41826 
1 1 1  -14   40    1 f   57.429   9.6273   41.287   12.226   32.050   18.468   48.495   16.314   48.276   15.058   60.978   12.097 -12.70152 19.31549 
1 1 1  -14   40    2 o   49.723   10.485   31.589   11.574   28.329   17.602   34.072   15.362   45.786   14.753   50.442   13.152 -4.655323 19.76411 
1 1 1  -13  -49    1 o   19.026   9.2485  -6.2104   12.786   0.0000   0.0000  -6.2104   12.786  ?   ?    19.026   9.2485 0.000000 9.248533 
1 1 1  -13  -49    2 o   21.199   10.344  -3.0538   16.413   0.0000   0.0000  -3.0538   16.413  ?   ?    21.199   10.344 0.000000 10.34368 
1 1 1  -13  -49    4 o   19.579   9.6214  -7.1437   14.987   0.0000   0.0000  -7.1437   14.987  ?   ?    19.579   9.6214 0.000000 9.621374 
1 1 1  -13  -49    5 o   17.625   8.7082 -11.0430   12.849   0.0000   0.0000 -11.0430   12.849  ?   ?    17.625   8.7082 0.000000 8.708196 
1 1 1  -13  -48    1 o   21.970   10.460  -0.3308   14.477   0.0000   0.0000  -0.3308   14.477  ?   ?    21.970   10.460 0.000000 10.45963 
1 1 1  -13  -48    2 o   25.709   12.872   3.0365   32.111   0.0000   0.0000   3.0365   32.111  ?   ?    25.709   12.872 0.000000 12.87179 
1 1 1  -13  -48    3 o   26.454   12.103   13.851   16.467   0.0000   0.0000   13.851   16.467  ?   ?    26.454   12.103 0.000000 12.10264 
1 1 1  -13  -48    4 o   31.968   13.528   28.906   17.105   0.0000   0.0000   28.906   17.105  ?   ?    31.968   13.528 0.000000 13.52782 
1 1 1  -13  -48    5 o   25.965   11.611   13.848   14.159   0.0000   0.0000   13.848   14.159  ?   ?    25.965   11.611 0.000000 11.61050 
1 1 1  -13  -48    6 o   24.152   11.361   9.4094   16.131   0.0000   0.0000   9.4094   16.131  ?   ?    24.152   11.361 0.000000 11.36056 
1 1 1  -13  -48    7 o   23.980   11.336   9.5141   16.432   0.0000   0.0000   9.5141   16.432  ?   ?    23.980   11.336 0.000000 11.33625 
1 1 1  -13  -48    8 o   20.154   9.2738   3.0058   9.8611   3.0058   9.8611   0.0000   0.0000   20.154   9.2738  ?   ?  0.000000 9.273840 
1 1 1  -13  -48    9 o   25.498   11.252   14.529   12.865   14.529   12.865   0.0000   0.0000   25.498   11.252  ?   ?  0.000000 11.25205 
1 1 1  -13  -48   10 o   27.867   11.985   20.724   13.817   20.724   13.817   0.0000   0.0000   27.867   11.985  ?   ?  0.000000 11.98480 
1 1 1  -13  -47    1 o   32.372   15.280   29.634   29.648   0.0000   0.0000   29.634   29.648  ?   ?    32.372   15.280 0.000000 15.28035 
1 1 1  -13  -47    2 o   34.631   13.956   27.680   17.038   0.0000   0.0000   27.680   17.038  ?   ?    34.631   13.956 0.000000 13.95626 
1 1 1  -13  -47    3 o   26.116   11.625   9.6806   14.025   0.0000   0.0000   9.6806   14.025  ?   ?    26.116   11.625 0.000000 11.62464 
1 1 1  -13  -47    4 o   30.565   13.200   21.058   16.898   0.0000   0.0000   21.058   16.898  ?   ?    30.565   13.200 0.000000 13.20020 
1 1 1  -13  -47    5 o   25.225   11.628   8.2624   15.598   0.0000   0.0000   8.2624   15.598  ?   ?    25.225   11.628 0.000000 11.62769 
1 1 1  -13  -47    6 o   25.016   11.622   8.3583   16.044   0.0000   0.0000   8.3583   16.044  ?   ?    25.016   11.622 0.000000 11.62242 
1 1 1  -13  -47    7 o   20.631   10.040  -5.7840   15.177   0.0000   0.0000  -5.7840   15.177  ?   ?    20.631   10.040 0.000000 10.03956 
1 1 1  -13  -47    8 o   24.295   11.417   8.0982   16.226   0.0000   0.0000   8.0982   16.226  ?   ?    24.295   11.417 0.000000 11.41710 
1 1 1  -13  -47    9 o   28.165   10.899   15.941   10.013   26.063   12.489  -2.2744   16.754   33.579   12.349   21.507   10.484 12.07195 16.19924 
1 1 1  -13  -47   10 o   24.510   10.968   11.336   12.663   11.336   12.663   0.0000   0.0000   24.510   10.968  ?   ?  0.000000 10.96827 
1 1 1  -13  -47   11 o   23.533   10.712   9.6142   12.692   9.6142   12.692   0.0000   0.0000   23.533   10.712  ?   ?  0.000000 10.71211 
1 1 1  -13  -46    1 o   29.604   14.371   4.5583   30.593   0.0000   0.0000   4.5583   30.593  ?   ?    29.604   14.371 0.000000 14.37097 
1 1 1  -13  -46    2 o   38.330   17.571   51.546   34.935   0.0000   0.0000   51.546   34.935  ?   ?    38.330   17.571 0.000000 17.57052 
1 1 1  -13  -46    3 o   30.863   12.608   16.694   14.124   0.0000   0.0000   16.694   14.124  ?   ?    30.863   12.608 0.000000 12.60763 
1 1 1  -13  -46    4 f   26.974   13.141  -1.8816   26.210   0.0000   0.0000  -1.8816   26.210  ?   ?    26.974   13.141 0.000000 13.14147 
1 1 1  -13  -46    5 o   21.392   10.292  -7.2563   14.842   0.0000   0.0000  -7.2563   14.842  ?   ?    21.392   10.292 0.000000 10.29208 
1 1 1  -13  -46    6 o   21.599   10.377  -6.0469   14.971   0.0000   0.0000  -6.0469   14.971  ?   ?    21.599   10.377 0.000000 10.37734 
1 1 1  -13  -46    7 o   16.319   7.8086  -6.4231   8.2851 -16.5527   9.8341   18.353   15.380   15.043   7.4650   30.258   12.817 -15.21521 14.83238 
1 1 1  -13  -46    8 o   27.520   11.652   13.230   12.703   13.230   12.703   0.0000   0.0000   27.520   11.652  ?   ?  0.000000 11.65216 
1 1 1  -13  -46    9 o   30.269   10.865   16.691   9.5888   17.969   11.550   13.856   17.201   30.195   11.699   27.236   12.426 2.958996 17.06684 
1 1 1  -13  -46   10 o   29.036   11.260   16.455   10.706   13.433   13.444   21.692   17.700   26.634   11.635   29.420   13.079 -2.786051 17.50563 
1 1 1  -13  -46   11 o   17.700   8.6010  -7.6493   11.033  -7.6493   11.033   0.0000   0.0000   17.700   8.6010  ?   ?  0.000000 8.601045 
1 1 1  -13  -46   12 o   20.591   9.6797   1.1856   11.681   1.1856   11.681   0.0000   0.0000   20.591   9.6797  ?   ?  0.000000 9.679663 
1 1 1  -13  -46   13 o   22.663   10.378   7.1657   12.146   7.1657   12.146   0.0000   0.0000   22.663   10.378  ?   ?  0.000000 10.37810 
1 1 1  -13  -45    1 o   17.725   9.0106 -55.6622   19.617   0.0000   0.0000 -55.6622   19.617  ?   ?    17.725   9.0106 0.000000 9.010629 
1 1 1  -13  -45    2 o   34.348   15.734   22.846   27.945   0.0000   0.0000   22.846   27.945  ?   ?    34.348   15.734 0.000000 15.73371 
1 1 1  -13  -45    3 o   32.715   15.503   16.879   31.085   0.0000   0.0000   16.879   31.085  ?   ?    32.715   15.503 0.000000 15.50297 
1 1 1  -13  -45    4 o   35.549   13.344   23.354   14.723   0.0000   0.0000   23.354   14.723  ?   ?    35.549   13.344 0.000000 13.34362 
1 1 1  -13  -45    5 o   27.361   12.251   7.9594   15.823   0.0000   0.0000   7.9594   15.823  ?   ?    27.361   12.251 0.000000 12.25122 
1 1 1  -13  -45    6 o   28.270   12.520   10.600   16.065   0.0000   0.0000   10.600   16.065  ?   ?    28.270   12.520 0.000000 12.52001 
1 1 1  -13  -45    7 o   40.224   14.925   36.043   18.313   0.0000   0.0000   36.043   18.313  ?   ?    40.224   14.925 0.000000 14.92481 
1 1 1  -13  -45    8 o   29.713   10.691   14.265   9.2905   15.757   11.139   10.853   16.840   30.438   11.566   28.027   12.587 2.411434 17.09401 
1 1 1  -13  -45    9 o   23.004   10.143   4.4389   10.431 -13.0479   13.290   32.497   16.835   18.917   9.2468   38.224   14.285 -19.30767 17.01649 
1 1 1  -13  -45   10 o   26.818   10.682   11.364   9.8624   20.584   12.347  -4.8856   16.392   32.766   12.236   22.477   10.814 10.28969 16.33002 
1 1 1  -13  -45   11 o   29.539   11.311   15.779   10.706   12.101   13.695   21.558   17.167   27.037   11.779   30.983   13.342 -3.945515 17.79759 
1 1 1  -13  -45   12 o   26.758   10.737   12.364   10.038   17.420   12.394   2.7246   17.114   29.516   11.900   23.901   11.377 5.615049 16.46358 
1 1 1  -13  -45   13 o   19.955   9.4519  -1.7563   11.529  -1.7563   11.529   0.0000   0.0000   19.955   9.4519  ?   ?  0.000000 9.451852 
1 1 1  -13  -45   14 o   29.828   12.359   21.223   13.827   21.223   13.827   0.0000   0.0000   29.828   12.359  ?   ?  0.000000 12.35910 
1 1 1  -13  -44    1 o   33.936   12.859   17.612   13.747   0.0000   0.0000   17.612   13.747  ?   ?    33.936   12.859 0.000000 12.85942 
1 1 1  -13  -44    2 f   22.989   10.632  -3.2404   13.199   0.0000   0.0000  -3.2404   13.199  ?   ?    22.989   10.632 0.000000 10.63214 
1 1 1  -13  -44    3 o   31.277   14.620   5.9427   26.015   0.0000   0.0000   5.9427   26.015  ?   ?    31.277   14.620 0.000000 14.62037 
1 1 1  -13  -44    5 o   27.765   12.353   6.5760   15.819   0.0000   0.0000   6.5760   15.819  ?   ?    27.765   12.353 0.000000 12.35278 
1 1 1  -13  -44    6 o   31.924   13.405   16.229   16.587   0.0000   0.0000   16.229   16.587  ?   ?    31.924   13.405 0.000000 13.40475 
1 1 1  -13  -44    7 o   47.802   11.096   35.292   11.925   15.286   15.193   67.397   19.247   31.059   12.919   62.435   13.814 -31.37650 18.91363 
1 1 1  -13  -44    8 o   51.408   15.512   53.715   19.803   0.0000   0.0000   53.715   19.803  ?   ?    51.408   15.512 0.000000 15.51194 
1 1 1  -13  -44    9 o   28.786   12.810   11.216   17.019   0.0000   0.0000   11.216   17.019  ?   ?    28.786   12.810 0.000000 12.80959 
1 1 1  -13  -44   10 o   29.876   11.341   14.572   10.703   10.636   13.611   20.948   17.325   27.623   11.888   32.636   13.701 -5.013414 18.13960 
1 1 1  -13  -44   11 o   33.997   11.466   19.888   10.590   25.396   13.365   10.595   17.361   36.514   12.856   28.019   12.664 8.494822 18.04611 
1 1 1  -13  -44   12 f   25.937   10.750   9.5700   10.465   3.4135   13.077   20.538   17.454   23.770   10.840   31.588   13.526 -7.818411 17.33371 
1 1 1  -13  -44   13 o   19.142   8.9177  -2.1476   9.5478  -6.3073   11.659   6.3212   16.636   19.296   9.2411   25.617   11.879 -6.320538 15.04984 
1 1 1  -13  -44   14 o   26.129   10.904   10.982   10.874   10.982   10.874   0.0000   0.0000   26.129   10.904  ?   ?  0.000000 10.90403 
1 1 1  -13  -44   15 o   22.469   10.303   4.0781   12.026   4.0781   12.026   0.0000   0.0000   22.469   10.303  ?   ?  0.000000 10.30337 
1 1 1  -13  -43    1 f   28.576   12.093   6.9946   13.669   0.0000   0.0000   6.9946   13.669  ?   ?    28.576   12.093 0.000000 12.09297 
1 1 1  -13  -43    2 o   32.164   12.674   13.471   13.742   0.0000   0.0000   13.471   13.742  ?   ?    32.164   12.674 0.000000 12.67373 
1 1 1  -13  -43    3 o   22.418   10.416  -5.3662   12.888   0.0000   0.0000  -5.3662   12.888  ?   ?    22.418   10.416 0.000000 10.41593 
1 1 1  -13  -43    4 o   37.933   14.489   23.482   17.539   0.0000   0.0000   23.482   17.539  ?   ?    37.933   14.489 0.000000 14.48909 
1 1 1  -13  -43    6 o   56.426   9.8406   44.233   12.267   42.326   15.543   47.383   19.973   51.531   13.124   50.925   15.622 0.6059227 20.40289 
1 1 1  -13  -43    7 o   28.703   11.032   11.048   10.210   11.213   12.772   10.756   16.996   29.471   12.008   30.430   13.190 -0.9589043 17.83719 
1 1 1  -13  -43    8 f   44.106   10.960   29.192   11.033   28.013   13.646   31.418   18.746   40.913   12.969   40.450   15.083 0.4624977 19.89179 
1 1 1  -13  -43    9 o   19.111   9.4205 -20.7824   14.737   0.0000   0.0000 -20.7824   14.737  ?   ?    19.111   9.4205 0.000000 9.420517 
1 1 1  -13  -43   10 o   23.777   11.274  -5.1522   16.485   0.0000   0.0000  -5.1522   16.485  ?   ?    23.777   11.274 0.000000 11.27392 
1 1 1  -13  -43   11 o   28.066   11.090   11.431   10.548   4.9751   13.074   23.468   17.852   25.272   11.238   34.637   14.165 -9.365585 18.08093 
1 1 1  -13  -43   12 o   25.926   10.777   8.5969   10.563  -3.9018   13.313   29.842   17.357   21.811   10.278   37.685   14.409 -15.87409 17.69907 
1 1 1  -13  -43   13 o   19.897   8.7609   1.6414   7.7585   14.051   11.328  -9.3228   10.648   29.353   11.525   17.947   8.6554 11.40556 14.41300 
1 1 1  -13  -43   14 o   31.504   10.648   16.292   9.1342   16.435   13.343   16.165   12.530   30.363   12.309   30.319   12.053 0.4392052E-01 17.22766 
1 1 1  -13  -43   15 o   20.355   9.2586   0.5716   9.4596   0.5716   9.4596   0.0000   0.0000   20.355   9.2586  ?   ?  0.000000 9.258611 
1 1 1  -13  -43   16 o   21.490   10.294  -4.0341   14.485  -4.0341   14.485   0.0000   0.0000   21.490   10.294  ?   ?  0.000000 10.29407 
1 1 1  -13  -42    1 o   77.582   10.495   79.823   18.187   0.0000   0.0000   79.823   18.187  ?   ?    77.582   10.495 0.000000 10.49486 
1 1 1  -13  -42    2 o   39.690   14.091   23.252   16.083   0.0000   0.0000   23.252   16.083  ?   ?    39.690   14.091 0.000000 14.09109 
1 1 1  -13  -42    3 o   39.435   13.690   23.055   15.122   0.0000   0.0000   23.055   15.122  ?   ?    39.435   13.690 0.000000 13.68953 
1 1 1  -13  -42    4 o   35.851   14.210   17.515   17.367   0.0000   0.0000   17.515   17.367  ?   ?    35.851   14.210 0.000000 14.20950 
1 1 1  -13  -42    6 f   33.337   11.930   15.519   11.550   15.519   11.550   0.0000   0.0000   33.337   11.930  ?   ?  0.000000 11.92975 
1 1 1  -13  -42    7 o   22.209   9.7818   0.6194   9.6779  -4.6992   11.914   10.936   16.593   21.848   10.103   31.527   13.332 -9.679708 16.72775 
1 1 1  -13  -42    8 o   24.458   10.204   4.8630   9.5175   10.543   11.645  -6.5652   16.518   29.304   11.629   24.605   11.549 4.699177 16.38929 
1 1 1  -13  -42    9 o   57.636   10.383   46.795   13.214   28.194   17.435   71.899   20.255   40.227   14.623   67.542   13.554 -27.31440 19.93800 
1 1 1  -13  -42   10 o   33.190   13.154   16.836   14.882   0.0000   0.0000   16.836   14.882  ?   ?    33.190   13.154 0.000000 13.15404 
1 1 1  -13  -42   11 o   32.261   13.725   15.343   17.767   0.0000   0.0000   15.343   17.767  ?   ?    32.261   13.725 0.000000 13.72490 
1 1 1  -13  -42   12 o   27.158   11.205   9.0615   11.299   0.0000   0.0000   9.0615   11.299  ?   ?    27.158   11.205 0.000000 11.20474 
1 1 1  -13  -42   13 o   32.222   10.356   15.860   8.6779   6.0603   11.989   26.647   12.577   25.453   11.055   39.505   12.442 -14.05221 16.64378 
1 1 1  -13  -42   14 o   17.638   7.9823  -1.0825   6.9228  -2.2231   11.545  -0.4422   8.6505   21.282   9.8779   19.717   8.9229 1.565145 13.31130 
1 1 1  -13  -42   15 o   57.236   9.0443   46.970   11.473   54.941   19.167   42.519   14.323   51.770   15.174   49.584   12.582 2.185677 19.71130 
1 1 1  -13  -42   16 o   27.309   11.679   10.746   12.983   10.746   12.983   0.0000   0.0000   27.309   11.679  ?   ?  0.000000 11.67865 
1 1 1  -13  -42   17 f   23.204   10.897   0.0002   14.741   0.0002   14.741   0.0000   0.0000   23.204   10.897  ?   ?  0.000000 10.89731 
1 1 1  -13  -42   18 o   22.838   10.792  -0.0001   14.867  -0.0001   14.867   0.0000   0.0000   22.838   10.792  ?   ?  0.000000 10.79228 
1 1 1  -13  -41    1 o   37.354   15.173   15.664   20.320   0.0000   0.0000   15.664   20.320  ?   ?    37.354   15.173 0.000000 15.17335 
1 1 1  -13  -41    2 o   23.476   11.033 -10.8843   15.155   0.0000   0.0000 -10.8843   15.155  ?   ?    23.476   11.033 0.000000 11.03283 
1 1 1  -13  -41    3 o   51.921   14.592   39.963   18.086   0.0000   0.0000   39.963   18.086  ?   ?    51.921   14.592 0.000000 14.59212 
1 1 1  -13  -41    4 o   29.679   13.428  -1.1409   19.576   0.0000   0.0000  -1.1409   19.576  ?   ?    29.679   13.428 0.000000 13.42790 
1 1 1  -13  -41    5 o   46.698   16.131   34.707   20.985   0.0000   0.0000   34.707   20.985  ?   ?    46.698   16.131 0.000000 16.13078 
1 1 1  -13  -41    6 o   29.584   11.482   9.7990   11.139   3.0349   13.498   24.240   19.722   27.073   11.745   40.424   15.383 -13.35122 19.35386 
1 1 1  -13  -41    7 o   30.178   12.152   9.7052   12.906   9.7052   12.906   0.0000   0.0000   30.178   12.152  ?   ?  0.000000 12.15174 
1 1 1  -13  -41    8 o   47.575   13.607   34.559   15.588   34.559   15.588   0.0000   0.0000   47.575   13.607  ?   ?  0.000000 13.60730 
1 1 1  -13  -41    9 o   32.685   10.581   14.705   9.0482   17.184   11.450   10.582   14.766   34.753   11.919   31.022   12.805 3.730497 17.49352 
1 1 1  -13  -41   10 o   41.930   11.528   25.667   11.424   29.435   14.447   19.381   18.662   43.414   13.280   36.164   14.595 7.250023 19.73253 
1 1 1  -13  -41   11 o   40.309   12.879   25.483   13.434   0.0000   0.0000   25.483   13.434  ?   ?    40.309   12.879 0.000000 12.87863 
1 1 1  -13  -41   12 o   25.349   10.898   4.6549   11.415   0.0000   0.0000   4.6549   11.415  ?   ?    25.349   10.898 0.000000 10.89752 
1 1 1  -13  -41   13 o   58.817   8.3753   46.177   10.974   49.152   17.219   44.142   14.241   54.265   13.810   53.813   11.864 0.4523506 18.20583 
1 1 1  -13  -41   14 o   64.140   8.0737   54.834   11.609   55.050   18.127   54.684   15.115   56.576   14.042   60.212   11.367 -3.635384 18.06655 
1 1 1  -13  -41   15 f   66.190   8.7795   60.536   12.994   64.903   20.433   57.571   16.836   59.091   15.046   59.198   12.781 -0.1066780 19.74183 
1 1 1  -13  -41   16 f   38.321   10.699   23.016   9.7569   26.089   14.492   20.468   13.196   37.352   13.363   34.022   12.660 3.330223 18.40831 
1 1 1  -13  -41   17 o   25.296   11.635   3.3612   15.499   3.3612   15.499   0.0000   0.0000   25.296   11.635  ?   ?  0.000000 11.63519 
1 1 1  -13  -41   18 f   38.462   14.683   33.363   18.005   33.363   18.005   0.0000   0.0000   38.462   14.683  ?   ?  0.000000 14.68309 
1 1 1  -13  -41   19 o   26.665   11.595   10.276   13.219   10.276   13.219   0.0000   0.0000   26.665   11.595  ?   ?  0.000000 11.59463 
1 1 1  -13  -40    1 o   70.815   12.545   66.309   19.620   0.0000   0.0000   66.309   19.620  ?   ?    70.815   12.545 0.000000 12.54525 
1 1 1  -13  -40    2 o   35.077   14.845   8.6513   20.604   0.0000   0.0000   8.6513   20.604  ?   ?    35.077   14.845 0.000000 14.84550 
1 1 1  -13  -40    3 o   45.090   14.930   28.535   17.969   0.0000   0.0000   28.535   17.969  ?   ?    45.090   14.930 0.000000 14.92998 
1 1 1  -13  -40    4 o   62.685   16.434   58.654   23.900   0.0000   0.0000   58.654   23.900  ?   ?    62.685   16.434 0.000000 16.43372 
1 1 1  -13  -40    5 o   40.089   15.900   19.961   21.761   0.0000   0.0000   19.961   21.761  ?   ?    40.089   15.900 0.000000 15.90041 
1 1 1  -13  -40    6 o   44.744   12.390   27.674   13.142   16.813   16.111   49.279   22.723   36.655   13.914   56.475   16.513 -19.81939 21.59317 
1 1 1  -13  -40    7 o   44.524   9.3104   25.697   9.1969   36.474   10.238 -19.3707   20.935   53.670   8.6121   25.745   12.344 27.92472 15.05113 
1 1 1  -13  -40    8 o   40.307   13.507   23.218   14.699   23.218   14.699   0.0000   0.0000   40.307   13.507  ?   ?  0.000000 13.50750 
1 1 1  -13  -40    9 o   31.192   11.804   11.725   11.575   11.725   11.575   0.0000   0.0000   31.192   11.804  ?   ?  0.000000 11.80432 
1 1 1  -13  -40   10 o   44.287   10.430   26.735   10.413   31.915   14.909   21.802   14.549   46.271   13.331   38.655   13.427 7.615082 18.92089 
1 1 1  -13  -40   11 o   53.832   9.3887   38.340   11.165   54.047   16.331   24.553   15.300   61.717   11.975   40.131   13.777 21.58625 18.25376 
1 1 1  -13  -40   12 o   42.032   10.500   24.699   10.087   22.559   14.828   26.542   13.762   38.390   13.539   41.702   12.997 -3.311405 18.76808 
1 1 1  -13  -40   13 o   24.756   10.298   5.0428   9.6518   0.0000   0.0000   5.0428   9.6518  ?   ?    24.756   10.298 0.000000 10.29757 
1 1 1  -13  -40   14 o   28.005   10.435   10.192   8.9709   11.227   13.470   9.3671   12.026   30.093   12.305   28.487   11.635 1.606771 16.93445 
1 1 1  -13  -40   15 f   40.898   11.058   25.064   10.614   16.191   17.099   30.626   13.539   32.969   13.709   43.530   12.751 -10.56052 18.72257 
1 1 1  -13  -40   16 o   28.398   12.457   8.1729   15.551   8.1729   15.551   0.0000   0.0000   28.398   12.457  ?   ?  0.000000 12.45704 
1 1 1  -13  -40   17 o   20.795   9.2877   0.5833   9.0328   19.254   15.140  -9.7364   11.256   33.368   13.254   18.738   9.0017 14.62970 16.02153 
1 1 1  -13  -40   18 f   19.531   8.7612   0.0474   8.1318   6.1103   12.111  -4.9304   10.974   25.319   11.052   19.882   9.3575 5.437231 14.48160 
1 1 1  -13  -40   19 o   38.896   13.673   29.732   15.113   29.732   15.113   0.0000   0.0000   38.896   13.673  ?   ?  0.000000 13.67319 
1 1 1  -13  -40   20 o   26.061   11.794   6.7990   15.115   6.7990   15.115   0.0000   0.0000   26.061   11.794  ?   ?  0.000000 11.79426 
1 1 1  -13  -39    1 o   43.345   14.805   24.087   17.662   0.0000   0.0000   24.087   17.662  ?   ?    43.345   14.805 0.000000 14.80461 
1 1 1  -13  -39    2 o   57.796   14.055   44.847   18.439   0.0000   0.0000   44.847   18.439  ?   ?    57.796   14.055 0.000000 14.05451 
1 1 1  -13  -39    3 o   39.909   15.918   16.405   21.927   0.0000   0.0000   16.405   21.927  ?   ?    39.909   15.918 0.000000 15.91786 
1 1 1  -13  -39    4 o   49.692   15.638   34.395   19.873   0.0000   0.0000   34.395   19.873  ?   ?    49.692   15.638 0.000000 15.63812 
1 1 1  -13  -39    5 o   59.824   17.041   52.552   24.497   0.0000   0.0000   52.552   24.497  ?   ?    59.824   17.041 0.000000 17.04135 
1 1 1  -13  -39    6 o   82.480   8.6445   83.700   16.103   96.224   20.549   63.774   25.919   87.139   10.498   65.606   17.072 21.53369 20.04173 
1 1 1  -13  -39    7 o   17.310   8.1847  -8.6935   8.5742 -10.7527   9.3994   1.5135   20.926   17.627   8.4019   32.319   14.302 -14.69217 16.58766 
1 1 1  -13  -39    8 o   50.396   11.199   33.669   12.603   40.997   15.107   16.893   22.856   55.042   12.284   39.107   16.014 15.93550 20.18269 
1 1 1  -13  -39    9 o   55.042   12.343   41.423   15.190   41.423   15.190   0.0000   0.0000   55.042   12.343  ?   ?  0.000000 12.34318 
1 1 1  -13  -39   11 o   51.021   10.048   34.388   11.335   30.550   16.215   38.055   15.850   45.348   14.104   51.237   13.359 -5.888309 19.42658 
1 1 1  -13  -39   12 o   85.803   7.9613   92.178   15.481  116.215   23.716   74.331   20.436   92.532   11.423   72.493   12.763 20.03921 17.12799 
1 1 1  -13  -39   13 o   37.730   14.298   20.772   16.995   20.772   16.995   0.0000   0.0000   37.730   14.298  ?   ?  0.000000 14.29784 
1 1 1  -13  -39   14 o   23.955   10.676  -0.0000   11.868   0.0000   0.0000  -0.0000   11.868  ?   ?    23.955   10.676 0.000000 10.67603 
1 1 1  -13  -39   15 o   33.072   13.548   14.300   16.365   14.300   16.365   0.0000   0.0000   33.072   13.548  ?   ?  0.000000 13.54753 
1 1 1  -13  -39   16 o   26.889   10.567   8.5143   9.5319  -2.6746   15.727   15.011   11.984   25.142   11.620   32.287   12.055 -7.144970 16.74365 
1 1 1  -13  -39   17 o   62.676   9.1510   53.575   12.761   88.603   20.229   30.423   16.445   76.982   11.841   41.468   14.282 35.51394 18.55224 
1 1 1  -13  -39   18 o   53.032   9.4463   39.496   11.063   70.399   16.717   15.414   14.757   69.085   10.918   31.728   12.915 37.35707 16.91108 
1 1 1  -13  -39   19 o   18.681   8.2776   0.2512   7.0309  -4.4106   12.018   2.6771   8.6694   21.081   9.8811   21.651   9.4024 -0.5696678 13.63970 
1 1 1  -13  -39   20 o   39.020   14.620   31.752   17.657   31.752   17.657   0.0000   0.0000   39.020   14.620  ?   ?  0.000000 14.61995 
1 1 1  -13  -38    1 o   55.159   18.982   40.709   29.051   0.0000   0.0000   40.709   29.051  ?   ?    55.159   18.982 0.000000 18.98245 
1 1 1  -13  -38    2 f   75.136   12.405   71.253   20.622   0.0000   0.0000   71.253   20.622  ?   ?    75.136   12.405 0.000000 12.40500 
1 1 1  -13  -38    3 o   66.520   13.149   56.969   19.341   0.0000   0.0000   56.969   19.341  ?   ?    66.520   13.149 0.000000 13.14920 
1 1 1  -13  -38    4 o   47.763   16.801   29.400   22.820   0.0000   0.0000   29.400   22.820  ?   ?    47.763   16.801 0.000000 16.80062 
1 1 1  -13  -38    5 o   29.091   13.469 -12.2268   21.268   0.0000   0.0000 -12.2268   21.268  ?   ?    29.091   13.469 0.000000 13.46919 
1 1 1  -13  -38    6 o   40.916   12.152   21.576   12.226   26.000   14.550   10.952   22.549   44.505   13.266   37.965   15.761 6.539566 20.60110 
1 1 1  -13  -38    7 o   89.784   8.8541   98.349   17.987   72.669   23.331  135.980   28.242   73.559   14.351  103.094   12.185 -29.53465 18.82627 
1 1 1  -13  -38    8 o   77.621   7.9370   73.078   13.925   76.858   20.336   69.741   19.106   77.155   11.878   73.541   11.727 3.614738 16.69132 
1 1 1  -13  -38    9 o   31.684   10.035   12.531   8.1712   22.477   11.579   2.6638   11.533   41.251   11.704   26.190   11.097 15.06157 16.12835 
1 1 1  -13  -38   10 o   20.130   9.0459  -2.8326   8.7113  -0.4937   12.035  -5.4064   12.625   24.875   10.934   23.280   10.630 1.594629 15.24956 
1 1 1  -13  -38   11 o   35.604   14.120   13.971   17.158   13.971   17.158   0.0000   0.0000   35.604   14.120  ?   ?  0.000000 14.11987 
1 1 1  -13  -38   12 o   35.854   11.623   17.080   10.916   10.082   17.131   21.865   14.165   33.236   13.762   39.767   13.258 -6.531143 19.10987 
1 1 1  -13  -38   13 o   51.951   10.464   35.879   12.031   42.779   18.754   31.053   15.683   53.283   14.817   46.067   13.783 7.215488 20.23645 
1 1 1  -13  -38   14 o   37.348   13.404   19.551   14.593   19.551   14.593   0.0000   0.0000   37.348   13.404  ?   ?  0.000000 13.40424 
1 1 1  -13  -38   15 o   31.354   11.748   12.447   11.402   0.0000   0.0000   12.447   11.402  ?   ?    31.354   11.748 0.000000 11.74824 
1 1 1  -13  -38   16 o   38.691   11.597   21.610   11.095   47.266   17.211   3.3659   14.514   55.642   13.608   27.368   12.019 28.27328 18.15554 
1 1 1  -13  -38   17 o   27.967   10.822   9.3952   9.8733   19.103   15.990   3.4127   12.552   35.656   13.779   25.833   11.265 9.823191 17.79757 
1 1 1  -13  -38   18 o   17.993   8.2985  -3.7069   7.9593  -8.5797   11.744   0.4325   10.824   20.061   9.5130   22.820   10.181 -2.759418 13.93407 
1 1 1  -13  -38   19 o   19.589   8.7837  -0.7340   8.1656 -16.2577   12.093   12.276   11.071   18.050   8.8224   29.709   11.469 -11.65947 14.47004 
1 1 1  -13  -38   20 o   36.918   10.796   20.865   9.7127   23.005   14.470   19.110   13.103   36.279   13.300   33.971   12.621 2.307217 18.33541 
1 1 1  -13  -38   21 o   23.138   10.490   1.1073   12.024   1.1073   12.024   0.0000   0.0000   23.138   10.490  ?   ?  0.000000 10.49045 
1 1 1  -13  -38   22 f   29.094   12.090   12.876   13.285   12.876   13.285   0.0000   0.0000   29.094   12.090  ?   ?  0.000000 12.08976 
1 1 1  -13  -37    1 o   62.972   20.463   53.643   33.823   0.0000   0.0000   53.643   33.823  ?   ?    62.972   20.463 0.000000 20.46323 
1 1 1  -13  -37    2 o  123.517   8.1503  180.352   22.949   0.0000   0.0000  180.352   22.949  ?   ?   123.517   8.1503 0.000000 8.150270 
1 1 1  -13  -37    3 o   40.040   14.893   17.015   18.256   0.0000   0.0000   17.015   18.256  ?   ?    40.040   14.893 0.000000 14.89273 
1 1 1  -13  -37    4 o   68.114   14.369   59.841   21.731   0.0000   0.0000   59.841   21.731  ?   ?    68.114   14.369 0.000000 14.36929 
1 1 1  -13  -37    5 o   30.769   13.438  -0.7026   17.921   0.0000   0.0000  -0.7026   17.921  ?   ?    30.769   13.438 0.000000 13.43793 
1 1 1  -13  -37    6 o   34.395   14.339   6.4191   18.777   0.0000   0.0000   6.4191   18.777  ?   ?    34.395   14.339 0.000000 14.33932 
1 1 1  -13  -37    7 o   31.782   11.191   11.324   10.128   5.6139   14.576   16.653   14.083   30.908   12.737   37.648   13.201 -6.739498 18.34391 
1 1 1  -13  -37    8 o   71.772   8.2302   62.142   13.297   79.002   19.343   47.038   18.309   79.661   10.876   59.799   13.656 19.86121 17.45771 
1 1 1  -13  -37    9 f   36.798   11.158   17.086   10.228   37.795   14.579  -2.9842   14.353   53.988   12.082   26.352   11.743 27.63606 16.84832 
1 1 1  -13  -37   10 o   46.139   10.873   27.417   11.311   16.446   16.352   37.480   15.661   37.739   14.084   53.081   12.980 -15.34133 19.15282 
1 1 1  -13  -37   11 o  105.090   7.5562  133.001   18.082  128.592   27.403  136.402   24.066   99.573   12.264  104.435   10.181 -4.861824 15.93906 
1 1 1  -13  -37   12 o   39.066   14.781   18.779   18.148   18.779   18.148   0.0000   0.0000   39.066   14.781  ?   ?  0.000000 14.78146 
1 1 1  -13  -37   13 o   61.860   13.477   52.944   18.571   52.944   18.571   0.0000   0.0000   61.860   13.477  ?   ?  0.000000 13.47744 
1 1 1  -13  -37   14 o   23.890   9.9894   2.9991   9.1530   8.5821   13.052  -2.4036   12.839   30.326   12.217   24.494   10.996 5.831944 16.43705 
1 1 1  -13  -37   15 o   59.538   12.963   50.003   17.190   0.0000   0.0000   50.003   17.190  ?   ?    59.538   12.963 0.000000 12.96320 
1 1 1  -13  -37   16 o   67.649   11.114   61.873   16.637   0.0000   0.0000   61.873   16.637  ?   ?    67.649   11.114 0.000000 11.11366 
1 1 1  -13  -37   17 o   32.647   12.728   13.392   13.737   0.0000   0.0000   13.392   13.737  ?   ?    32.647   12.728 0.000000 12.72827 
1 1 1  -13  -37   18 o   67.253   8.9080   59.146   13.396   54.276   20.408   62.834   17.758   57.632   15.223   66.047   12.177 -8.414806 19.49386 
1 1 1  -13  -37   19 o   33.333   10.487   15.742   8.9373   15.450   14.194   15.933   11.504   33.098   12.928   33.230   11.904 -0.1323395 17.57439 
1 1 1  -13  -37   20 o   16.010   7.5778  -6.4536   7.3847   2.6932   11.178 -13.5387   9.8374   24.121   10.571   16.563   8.0651 7.557720 13.29669 
1 1 1  -13  -37   21 o   17.449   8.1180  -4.2422   7.8706 -16.8870   11.703   6.2003   10.635   17.461   8.5645   25.387   10.701 -7.926733 13.70636 
1 1 1  -13  -37   22 o   25.321   11.231   4.4076   12.977   4.4076   12.977   0.0000   0.0000   25.321   11.231  ?   ?  0.000000 11.23129 
1 1 1  -13  -37   23 o   37.454   14.431   28.424   17.503   28.424   17.503   0.0000   0.0000   37.454   14.431  ?   ?  0.000000 14.43144 
1 1 1  -13  -36    1 o   98.282   16.146  122.164   35.115   0.0000   0.0000  122.164   35.115  ?   ?    98.282   16.146 0.000000 16.14564 
1 1 1  -13  -36    2 o   37.311   16.657  -6.5255   29.016   0.0000   0.0000  -6.5255   29.016  ?   ?    37.311   16.657 0.000000 16.65658 
1 1 1  -13  -36    3 o   51.839   11.603   33.376   13.444   0.0000   0.0000   33.376   13.444  ?   ?    51.839   11.603 0.000000 11.60270 
1 1 1  -13  -36    4 o  111.309   8.0604  146.043   20.428   0.0000   0.0000  146.043   20.428  ?   ?   111.309   8.0604 0.000000 8.060367 
1 1 1  -13  -36    5 o   64.305   13.338   52.204   19.017   0.0000   0.0000   52.204   19.017  ?   ?    64.305   13.338 0.000000 13.33790 
1 1 1  -13  -36    6 o   41.042   13.648   20.226   15.012   0.0000   0.0000   20.226   15.012  ?   ?    41.042   13.648 0.000000 13.64799 
1 1 1  -13  -36    7 o   82.641   10.952   83.556   20.239   0.0000   0.0000   83.556   20.239  ?   ?    82.641   10.952 0.000000 10.95219 
1 1 1  -13  -36    8 o   68.492   8.0274   56.081   12.365   62.964   17.092   48.522   17.912   71.531   10.755   61.646   13.080 9.885254 16.93413 
1 1 1  -13  -36    9 o   47.830   10.721   28.742   11.464   48.247   19.845   18.973   14.045   60.623   14.479   39.487   13.203 21.13555 19.59475 
1 1 1  -13  -36   10 o   94.521   7.7444  106.510   16.634  103.293   25.520  108.886   21.933   90.277   12.680   94.206   10.325 -3.928589 16.35201 
1 1 1  -13  -36   11 o   36.085   10.825   16.330   9.6641   3.8338   15.005   25.188   12.633   30.118   12.704   44.118   12.120 -14.00029 17.55813 
1 1 1  -13  -36   12 o  116.634   10.935  170.070   28.896  170.070   28.896   0.0000   0.0000  116.634   10.935  ?   ?  0.000000 10.93461 
1 1 1  -13  -36   13 o   76.479   12.440   76.426   21.061   76.426   21.061   0.0000   0.0000   76.479   12.440  ?   ?  0.000000 12.43983 
1 1 1  -13  -36   14 o   59.559   12.853   47.837   17.033   0.0000   0.0000   47.837   17.033  ?   ?    59.559   12.853 0.000000 12.85293 
1 1 1  -13  -36   15 o   37.958   11.741   19.133   11.254   36.063   17.664   7.5646   14.601   50.152   14.529   30.911   12.744 19.24100 19.32566 
1 1 1  -13  -36   16 o   33.928   11.575   14.872   10.797   5.5710   17.115   21.019   13.915   31.113   13.359   39.131   13.142 -8.018095 18.74007 
1 1 1  -13  -36   17 o   47.216   12.562   31.597   13.834   0.0000   0.0000   31.597   13.834  ?   ?    47.216   12.562 0.000000 12.56214 
1 1 1  -13  -36   18 f   33.526   12.949   14.162   14.115   0.0000   0.0000   14.162   14.115  ?   ?    33.526   12.949 0.000000 12.94856 
1 1 1  -13  -36   19 o   52.152   10.386   37.065   11.980   45.047   18.485   31.283   15.732   53.377   14.660   44.936   13.879 8.440899 20.18730 
1 1 1  -13  -36   20 o   21.406   9.5562  -0.7271   9.5510   6.3580   14.983  -5.5770   12.396   28.757   12.425   21.976   10.212 6.781551 16.08276 
1 1 1  -13  -36   21 o   29.015   10.923   11.087   9.8813   10.720   15.900   11.318   12.613   30.654   13.010   29.944   12.029 0.7099266 17.71874 
1 1 1  -13  -36   22 o   35.318   11.284   18.951   10.314   1.0845   16.671   30.030   13.127   26.543   12.156   43.302   12.519 -16.75852 17.44998 
1 1 1  -13  -36   23 o   26.919   12.085   4.9390   15.507   4.9390   15.507   0.0000   0.0000   26.919   12.085  ?   ?  0.000000 12.08503 
1 1 1  -13  -36   24 o   26.472   11.497   7.2203   12.964   7.2203   12.964   0.0000   0.0000   26.472   11.497  ?   ?  0.000000 11.49674 
1 1 1  -13  -35    1 o  183.961   7.9072  395.218   33.268   0.0000   0.0000  395.218   33.268  ?   ?   183.961   7.9072 0.000000 7.907215 
1 1 1  -13  -35    2 o   48.990   18.154   25.616   27.081   0.0000   0.0000   25.616   27.081  ?   ?    48.990   18.154 0.000000 18.15443 
1 1 1  -13  -35    3 o  109.427   15.121  148.624   36.919   0.0000   0.0000  148.624   36.919  ?   ?   109.427   15.121 0.000000 15.12090 
1 1 1  -13  -35    4 o   74.643   10.542   67.174   17.538   0.0000   0.0000   67.174   17.538  ?   ?    74.643   10.542 0.000000 10.54233 
1 1 1  -13  -35    5 o   11.284   5.3952  -5.3796   3.9393   0.0000   0.0000  -5.3796   3.9393  ?   ?    11.284   5.3952 0.000000 5.395232 
1 1 1  -13  -35    6 o  111.391   9.8618  147.817   24.923   0.0000   0.0000  147.817   24.923  ?   ?   111.391   9.8618 0.000000 9.861814 
1 1 1  -13  -35    7 o   97.740   10.347  114.714   22.831   0.0000   0.0000  114.714   22.831  ?   ?    97.740   10.347 0.000000 10.34660 
1 1 1  -13  -35    8 o   60.779   11.507   45.734   15.447   0.0000   0.0000   45.734   15.447  ?   ?    60.779   11.507 0.000000 11.50738 
1 1 1  -13  -35    9 o  146.019   6.9926  249.877   23.339  231.616   33.631  266.843   32.416  138.568   10.669  149.537   9.5053 -10.96870 14.28922 
1 1 1  -13  -35   10 o  114.102   6.9591  152.994   18.117  136.462   27.051  166.439   24.396  105.605   11.352  118.028   9.0862 -12.42265 14.54031 
1 1 1  -13  -35   11 o   72.652   14.092   68.098   22.623   68.098   22.623   0.0000   0.0000   72.652   14.092  ?   ?  0.000000 14.09182 
1 1 1  -13  -35   12 o   25.447   10.731   1.9285   10.702   8.0763   16.834  -2.2420   13.865   33.804   13.781   26.419   11.669 7.385061 18.05767 
1 1 1  -13  -35   13 o   57.546   11.896   42.488   15.175   0.0000   0.0000   42.488   15.175  ?   ?    57.546   11.896 0.000000 11.89633 
1 1 1  -13  -35   14 f   95.887   12.213  117.642   26.237  117.642   26.237   0.0000   0.0000   95.887   12.213  ?   ?  0.000000 12.21257 
1 1 1  -13  -35   15 o   64.420   13.239   55.566   18.897   55.566   18.897   0.0000   0.0000   64.420   13.239  ?   ?  0.000000 13.23874 
1 1 1  -13  -35   16 o   57.768   9.9103   42.483   12.652   45.265   19.621   40.504   16.553   56.359   14.945   54.279   13.387 2.079292 20.06428 
1 1 1  -13  -35   17 o   42.289   11.561   24.070   11.526   44.785   17.992   9.6519   15.011   56.221   14.011   32.217   13.058 24.00403 19.15238 
1 1 1  -13  -35   18 o   26.837   11.657   2.0422   13.333   0.0000   0.0000   2.0422   13.333  ?   ?    26.837   11.657 0.000000 11.65742 
1 1 1  -13  -35   19 o   45.047   12.628   29.037   13.562   0.0000   0.0000   29.037   13.562  ?   ?    45.047   12.628 0.000000 12.62780 
1 1 1  -13  -35   20 o   54.811   9.5302   39.624   11.540   48.472   19.103   34.539   14.482   55.817   14.720   48.516   12.827 7.301487 19.52521 
1 1 1  -13  -35   21 o   45.283   10.556   28.527   10.755   35.867   17.896   24.376   13.457   46.793   14.854   40.183   12.895 6.609962 19.67023 
1 1 1  -13  -35   22 o   18.056   8.3598  -4.3716   8.1932  -1.6017   14.605  -5.6437   9.8973   24.976   11.416   19.422   9.0585 5.553959 14.57296 
1 1 1  -13  -35   23 o   21.658   9.3120   2.3252   8.3369 -11.3490   12.384   13.660   11.275   19.718   9.4645   30.990   11.667 -11.27121 15.02346 
1 1 1  -13  -35   24 o   36.924   14.248   24.622   17.080   24.622   17.080   0.0000   0.0000   36.924   14.248  ?   ?  0.000000 14.24831 
1 1 1  -13  -35   25 o   29.796   12.783   12.189   15.645   12.189   15.645   0.0000   0.0000   29.796   12.783  ?   ?  0.000000 12.78270 
1 1 1  -13  -34    1 o  132.563   7.8237  204.978   23.670   0.0000   0.0000  204.978   23.670  ?   ?   132.563   7.8237 0.000000 7.823703 
1 1 1  -13  -34    2 o  147.900   7.6611  254.913   25.887   0.0000   0.0000  254.913   25.887  ?   ?   147.900   7.6611 0.000000 7.661114 
1 1 1  -13  -34    3 o   44.896   18.257   13.335   29.458   0.0000   0.0000   13.335   29.458  ?   ?    44.896   18.257 0.000000 18.25716 
1 1 1  -13  -34    4 o   34.787   13.966   7.9116   16.993   0.0000   0.0000   7.9116   16.993  ?   ?    34.787   13.966 0.000000 13.96620 
1 1 1  -13  -34    5 o   29.350   9.8773   9.5586   7.8594   0.0000   0.0000   9.5586   7.8594  ?   ?    29.350   9.8773 0.000000 9.877278 
1 1 1  -13  -34    6 o   77.948   8.6686   71.955   15.228   0.0000   0.0000   71.955   15.228  ?   ?    77.948   8.6686 0.000000 8.668637 
1 1 1  -13  -34    7 o  146.359   6.9799  249.688   23.351  267.047   34.147  234.438   32.005  150.092   9.9808  140.584   9.9961 9.507965 14.12582 
1 1 1  -13  -34    8 o  100.670   10.177  121.057   23.163   0.0000   0.0000  121.057   23.163  ?   ?   100.670   10.177 0.000000 10.17655 
1 1 1  -13  -34    9 o   45.020   12.659   25.205   13.607   0.0000   0.0000   25.205   13.607  ?   ?    45.020   12.659 0.000000 12.65879 
1 1 1  -13  -34   10 o   43.232   12.680   23.190   13.381   23.190   13.381   0.0000   0.0000   43.232   12.680  ?   ?  0.000000 12.67990 
1 1 1  -13  -34   11 o  130.441   6.9672  199.364   20.758  191.023   29.667  207.366   29.056  126.033   10.359  131.723   9.6901 -5.690224 14.18505 
1 1 1  -13  -34   12 o   57.022   12.227   41.014   15.503   0.0000   0.0000   41.014   15.503  ?   ?    57.022   12.227 0.000000 12.22674 
1 1 1  -13  -34   13 f   30.185   10.871   9.6665   9.6077   11.787   14.961   8.1786   12.533   34.959   13.375   31.075   12.146 3.883520 18.06671 
1 1 1  -13  -34   14 o   64.080   9.5930   50.373   13.659   67.271   21.070   38.122   17.940   72.356   13.188   53.711   14.312 18.64451 19.46203 
1 1 1  -13  -34   15 o   54.217   15.414   40.074   20.061   40.074   20.061   0.0000   0.0000   54.217   15.414  ?   ?  0.000000 15.41352 
1 1 1  -13  -34   16 o   41.618   13.930   22.476   15.634   22.476   15.634   0.0000   0.0000   41.618   13.930  ?   ?  0.000000 13.93011 
1 1 1  -13  -34   17 o   30.291   11.417   9.6881   10.802   12.362   17.083   7.9067   13.943   35.277   14.057   31.052   12.585 4.225311 18.86739 
1 1 1  -13  -34   18 o   17.335   8.2840 -11.0502   9.2621 -14.5132   14.776  -8.8089   11.887   22.298   10.602   21.207   9.9032 1.090660 14.50755 
1 1 1  -13  -34   19 o   30.641   12.423   8.5439   13.591   0.0000   0.0000   8.5439   13.591  ?   ?    30.641   12.423 0.000000 12.42285 
1 1 1  -13  -34   20 o   40.007   13.580   22.736   14.857   0.0000   0.0000   22.736   14.857  ?   ?    40.007   13.580 0.000000 13.58000 
1 1 1  -13  -34   21 o   26.156   10.334   6.7209   9.1589   18.689   12.896  -5.4596   13.010   36.528   12.644   23.004   10.610 13.52409 16.50554 
1 1 1  -13  -34   22 o   25.409   10.079   6.3958   8.7453  -5.2563   15.826   11.518   10.493   25.084   11.615   30.222   11.281 -5.138624 16.19203 
1 1 1  -13  -34   23 o   48.738   10.075   32.792   10.884   34.066   18.034   32.062   13.651   44.780   14.961   45.903   12.594 -1.123043 19.55603 
1 1 1  -13  -34   24 o   47.855   10.832   33.130   11.606   58.222   18.457   16.719   14.926   60.394   13.653   33.518   13.208 26.87618 18.99599 
1 1 1  -13  -34   25 o   33.276   12.970   17.474   14.259   17.474   14.259   0.0000   0.0000   33.276   12.970  ?   ?  0.000000 12.96961 
1 1 1  -13  -34   26 o   23.022   10.782  -3.8723   14.265  -3.8723   14.265   0.0000   0.0000   23.022   10.782  ?   ?  0.000000 10.78236 
1 1 1  -13  -33    1 o  247.529   8.4891  713.401   48.100   0.0000   0.0000  713.401   48.100  ?   ?   247.529   8.4891 0.000000 8.489057 
1 1 1  -13  -33    2 o  131.288   7.8923  200.832   23.644   0.0000   0.0000  200.832   23.644  ?   ?   131.288   7.8923 0.000000 7.892337 
1 1 1  -13  -33    3 o   71.366   7.4442   59.689   12.000   0.0000   0.0000   59.689   12.000  ?   ?    71.366   7.4442 0.000000 7.444180 
1 1 1  -13  -33    4 o   31.416   8.9424   11.807   6.7481   0.0000   0.0000   11.807   6.7481  ?   ?    31.416   8.9424 0.000000 8.942354 
1 1 1  -13  -33    5 o   66.232   14.928   54.790   22.122   0.0000   0.0000   54.790   22.122  ?   ?    66.232   14.928 0.000000 14.92827 
1 1 1  -13  -33    6 o   26.090   9.5135   6.5706   7.3881   0.0000   0.0000   6.5706   7.3881  ?   ?    26.090   9.5135 0.000000 9.513542 
1 1 1  -13  -33    7 o   15.966   7.2468  -3.3337   5.7568   0.0000   0.0000  -3.3337   5.7568  ?   ?    15.966   7.2468 0.000000 7.246782 
1 1 1  -13  -33    8 o   26.085   11.524  -3.3842   13.531   0.0000   0.0000  -3.3842   13.531  ?   ?    26.085   11.524 0.000000 11.52431 
1 1 1  -13  -33   10 o   97.762   9.6103  113.656   21.260   0.0000   0.0000  113.656   21.260  ?   ?    97.762   9.6103 0.000000 9.610323 
1 1 1  -13  -33   11 o  148.463   9.5298  261.136   32.263   0.0000   0.0000  261.136   32.263  ?   ?   148.463   9.5298 0.000000 9.529751 
1 1 1  -13  -33   12 o   68.564   8.7588   56.185   13.453   48.426   19.037   63.926   19.014   61.842   13.781   72.046   11.930 -10.20393 18.22701 
1 1 1  -13  -33   13 o   64.175   9.8034   50.006   13.966   49.029   21.967   50.669   18.093   61.339   15.591   63.429   12.883 -2.089314 20.22509 
1 1 1  -13  -33   14 o   34.217   11.529   13.591   10.708   8.4297   15.330   18.509   14.964   33.316   13.302   39.649   13.625 -6.332779 19.04157 
1 1 1  -13  -33   15 o   21.607   9.8084  -5.2405   10.551   12.800   16.673 -17.2898   13.626   36.474   14.077   20.885   9.9987 15.58905 17.26647 
1 1 1  -13  -33   16 o  107.860   11.589  144.956   28.207  144.956   28.207   0.0000   0.0000  107.860   11.589  ?   ?  0.000000 11.58912 
1 1 1  -13  -33   17 o   54.895   15.235   41.307   19.848   41.307   19.848   0.0000   0.0000   54.895   15.235  ?   ?  0.000000 15.23518 
1 1 1  -13  -33   18 o   93.587   7.2072  104.990   15.344  108.249   23.076  102.406   20.543   92.362   11.122   90.594   10.061 1.768188 14.99743 
1 1 1  -13  -33   19 o   66.467   8.0885   54.209   12.071   87.191   18.384   29.215   16.004   83.304   9.8151   45.935   13.963 37.36910 17.06759 
1 1 1  -13  -33   20 o   80.953   11.182   85.571   20.198   0.0000   0.0000   85.571   20.198  ?   ?    80.953   11.182 0.000000 11.18188 
1 1 1  -13  -33   21 o   44.746   13.619   28.857   15.218   0.0000   0.0000   28.857   15.218  ?   ?    44.746   13.619 0.000000 13.61876 
1 1 1  -13  -33   22 o   65.178   8.5019   53.936   12.401   62.110   17.974   46.511   17.132   66.854   12.176   56.511   13.424 10.34386 18.12369 
1 1 1  -13  -33   23 f   37.818   13.549   20.973   14.903   20.973   14.903   0.0000   0.0000   37.818   13.549  ?   ?  0.000000 13.54933 
1 1 1  -13  -33   24 o   65.666   9.0841   56.955   13.309   52.059   20.407   60.579   17.557   55.678   15.446   64.380   12.345 -8.701878 19.77342 
1 1 1  -13  -33   25 o   31.421   11.277   13.965   10.329   41.447   16.321  -4.3961   13.340   50.552   13.731   22.901   10.625 27.65095 17.36178 
1 1 1  -13  -33   26 o   83.990   12.142  106.918   22.701  106.918   22.701   0.0000   0.0000   83.990   12.142  ?   ?  0.000000 12.14210 
1 1 1  -13  -33   27 o   52.868   15.289   52.527   19.577   52.527   19.577   0.0000   0.0000   52.868   15.289  ?   ?  0.000000 15.28909 
1 1 1  -13  -32    1 o  139.917   7.5015  227.302   23.973   0.0000   0.0000  227.302   23.973  ?   ?   139.917   7.5015 0.000000 7.501512 
1 1 1  -13  -32    2 o   91.286   7.0242   96.946   14.586   0.0000   0.0000   96.946   14.586  ?   ?    91.286   7.0242 0.000000 7.024193 
1 1 1  -13  -32    3 o   93.974   6.8280  102.655   14.609   0.0000   0.0000  102.655   14.609  ?   ?    93.974   6.8280 0.000000 6.827969 
1 1 1  -13  -32    4 o  117.063   6.8053  159.040   18.184   0.0000   0.0000  159.040   18.184  ?   ?   117.063   6.8053 0.000000 6.805337 
1 1 1  -13  -32    5 o   25.605   9.2326   6.4413   6.9324   0.0000   0.0000   6.4413   6.9324  ?   ?    25.605   9.2326 0.000000 9.232564 
1 1 1  -13  -32    7 o  140.519   8.8574  231.150   28.387   0.0000   0.0000  231.150   28.387  ?   ?   140.519   8.8574 0.000000 8.857402 
1 1 1  -13  -32    8 f  125.879   10.296  187.306   29.452  187.306   29.452   0.0000   0.0000  125.879   10.296  ?   ?  0.000000 10.29593 
1 1 1  -13  -32    9 o   46.435   10.727   26.394   11.189   25.829   15.577   26.997   16.084   46.006   13.729   46.962   13.935 -0.9562225 19.56232 
1 1 1  -13  -32   10 o  192.459   10.216  437.517   44.913   0.0000   0.0000  437.517   44.913  ?   ?   192.459   10.216 0.000000 10.21629 
1 1 1  -13  -32   11 o  144.932   9.7887  248.433   32.332   0.0000   0.0000  248.433   32.332  ?   ?   144.932   9.7887 0.000000 9.788664 
1 1 1  -13  -32   12 f  100.604   7.2289  118.445   16.561  131.711   23.876  106.145   22.990  105.156   10.026   93.989   10.870 11.16684 14.78755 
1 1 1  -13  -32   13 o  143.941   7.0828  241.959   23.300  222.829   33.878  259.129   32.096  136.389   10.927  147.890   9.5175 -11.50040 14.49052 
1 1 1  -13  -32   14 o   41.339   12.148   21.102   12.272   21.145   19.139   21.071   15.992   43.159   15.366   42.087   14.089 1.072556 20.84754 
1 1 1  -13  -32   15 o   34.734   11.782   13.876   11.184   22.812   16.094   5.5319   15.552   43.185   14.121   31.982   13.165 11.20357 19.30617 
1 1 1  -13  -32   16 f  212.992   7.6409  534.787   37.248  606.419   55.413  475.743   50.309  223.743   10.836  197.820   11.139 25.92227 15.53968 
1 1 1  -13  -32   17 o   46.626   14.281   28.180   16.700   28.180   16.700   0.0000   0.0000   46.626   14.281  ?   ?  0.000000 14.28131 
1 1 1  -13  -32   18 o   87.929   12.577   98.697   24.631   98.697   24.631   0.0000   0.0000   87.929   12.577  ?   ?  0.000000 12.57712 
1 1 1  -13  -32   19 o   30.757   11.532   9.9002   10.990   21.564   17.271   1.9637   14.246   41.233   14.606   28.346   12.180 12.88646 19.01773 
1 1 1  -13  -32   20 o   21.296   9.3770  -1.2035   8.8878   8.9368   15.698  -5.9875   10.782   32.661   13.311   21.185   9.7297 11.47644 16.48756 
1 1 1  -13  -32   21 o   28.902   10.681   9.2609   9.3618   12.576   16.581   7.7095   11.343   34.709   13.843   28.952   11.481 5.757488 17.98417 
1 1 1  -13  -32   22 o   15.499   7.7041 -23.8632   10.644   0.0000   0.0000 -23.8632   10.644  ?   ?    15.499   7.7041 0.000000 7.704142 
1 1 1  -13  -32   23 o   35.373   11.591   16.984   10.840   19.112   16.845   15.481   14.162   37.483   14.228   34.677   13.072 2.806011 19.32091 
1 1 1  -13  -32   24 o   26.832   10.481   7.6023   9.3282   8.3763   13.102   6.8064   13.285   29.438   12.097   28.658   12.012 0.7804546 17.04814 
1 1 1  -13  -32   25 o   28.443   11.048   9.5501   10.318   13.797   15.940   6.4870   13.537   32.977   13.423   28.169   11.982 4.807667 17.99270 
1 1 1  -13  -32   26 o   31.841   10.512   14.311   8.9098   22.596   13.775   8.3519   11.683   37.846   13.069   27.843   11.431 10.00289 17.36279 
1 1 1  -13  -32   27 o   55.894   15.247   55.640   20.074   55.640   20.074   0.0000   0.0000   55.894   15.247  ?   ?  0.000000 15.24724 
1 1 1  -13  -32   28 o   44.589   14.034   35.403   16.004   35.403   16.004   0.0000   0.0000   44.589   14.034  ?   ?  0.000000 14.03354 
1 1 1  -13  -31    1 o   51.379   8.3356   31.346   9.4818   0.0000   0.0000   31.346   9.4818  ?   ?    51.379   8.3356 0.000000 8.335595 
1 1 1  -13  -31    2 o  219.393   7.7209  557.748   38.771   0.0000   0.0000  557.748   38.771  ?   ?   219.393   7.7209 0.000000 7.720863 
1 1 1  -13  -31    3 o  361.901   10.133  1528.43   83.982   0.0000   0.0000  1528.43   83.982  ?   ?   361.901   10.133 0.000000 10.13269 
1 1 1  -13  -31    4 o   55.014   8.3922   35.890   10.249   0.0000   0.0000   35.890   10.249  ?   ?    55.014   8.3922 0.000000 8.392172 
1 1 1  -13  -31    5 o   44.431   8.9143   23.747   8.7637   0.0000   0.0000   23.747   8.7637  ?   ?    44.431   8.9143 0.000000 8.914305 
1 1 1  -13  -31    6 o   93.405   6.9666  101.473   14.810   0.0000   0.0000  101.473   14.810  ?   ?    93.405   6.9666 0.000000 6.966636 
1 1 1  -13  -31    9 o   73.781   8.8066   64.294   14.602   0.0000   0.0000   64.294   14.602  ?   ?    73.781   8.8066 0.000000 8.806566 
1 1 1  -13  -31   10 o  151.214   6.8870  265.504   23.811  297.509   35.345  238.910   32.220  159.090   9.7382  142.431   9.9299 16.65875 13.90809 
1 1 1  -13  -31   11 o   85.719   7.2998   85.920   14.208   79.742   21.319   90.856   19.057   81.274   11.786   87.536   9.6571 -6.262527 15.23693 
1 1 1  -13  -31   12 o   84.226   10.002   84.543   18.935   0.0000   0.0000   84.543   18.935  ?   ?    84.226   10.002 0.000000 10.00175 
1 1 1  -13  -31   13 o   53.247   10.138   34.483   11.923   28.942   16.563   40.442   17.177   48.299   14.091   56.877   13.396 -8.577999 19.44273 
1 1 1  -13  -31   14 o   64.368   8.8497   49.473   12.713   60.465   18.007   38.550   17.951   70.387   11.561   55.286   14.117 15.10165 18.24645 
1 1 1  -13  -31   15 o   76.684   8.4015   69.778   14.528   58.070   21.045   80.436   20.079   67.886   13.989   81.455   11.037 -13.56899 17.81826 
1 1 1  -13  -31   16 o  160.804   7.1978  302.903   26.466  349.348   40.216  267.420   35.151  170.819   10.318  149.374   10.329 21.44438 14.59939 
1 1 1  -13  -31   17 o  122.001   7.1568  174.986   19.928  191.550   29.037  160.237   27.399  126.121   10.128  115.082   10.501 11.03846 14.58965 
1 1 1  -13  -31   18 o   95.063   12.201  112.754   25.977  112.754   25.977   0.0000   0.0000   95.063   12.201  ?   ?  0.000000 12.20113 
1 1 1  -13  -31   19 o   32.796   13.711   5.7854   17.240   5.7854   17.240   0.0000   0.0000   32.796   13.711  ?   ?  0.000000 13.71147 
1 1 1  -13  -31   20 o   41.512   11.789   22.348   11.742   28.830   18.099   17.637   15.430   46.330   14.962   38.292   13.778 8.038517 20.33980 
1 1 1  -13  -31   21 o   34.924   11.719   15.235   11.065   24.267   17.127   8.7657   14.496   42.658   14.579   31.942   12.873 10.71627 19.44848 
1 1 1  -13  -31   22 o   27.639   11.052   6.4625   10.596   28.615   16.428  -9.3186   13.866   45.200   14.217   23.035   10.737 22.16515 17.81592 
1 1 1  -13  -31   23 o   34.751   13.063   14.794   14.120   0.0000   0.0000   14.794   14.120  ?   ?    34.751   13.063 0.000000 13.06266 
1 1 1  -13  -31   24 o   46.491   10.516   29.021   10.944   22.704   15.615   35.119   15.343   39.829   13.906   49.242   13.287 -9.413055 19.23318 
1 1 1  -13  -31   25 o   59.395   14.760   54.417   20.010   54.417   20.010   0.0000   0.0000   59.395   14.760  ?   ?  0.000000 14.76021 
1 1 1  -13  -31   26 o   51.655   10.434   36.783   11.930   49.350   18.164   27.251   15.820   56.144   14.127   41.495   14.013 14.64877 19.89825 
1 1 1  -13  -31   27 o   21.026   9.4221  -0.8341   9.3788   13.994   14.525 -11.4364   12.282   32.177   12.914   19.782   9.4768 12.39418 16.01834 
1 1 1  -13  -31   28 o   63.968   13.112   64.423   18.581   64.423   18.581   0.0000   0.0000   63.968   13.112  ?   ?  0.000000 13.11154 
1 1 1  -13  -31   29 o   43.735   14.914   36.001   17.922   36.001   17.922   0.0000   0.0000   43.735   14.914  ?   ?  0.000000 14.91383 
1 1 1  -13  -30    1 o  214.786   10.145  537.287   49.811   0.0000   0.0000  537.287   49.811  ?   ?   214.786   10.145 0.000000 10.14495 
1 1 1  -13  -30    2 o   60.220   8.1005   42.679   10.899   0.0000   0.0000   42.679   10.899  ?   ?    60.220   8.1005 0.000000 8.100492 
1 1 1  -13  -30    3 o  169.729   7.2448  333.335   28.124   0.0000   0.0000  333.335   28.124  ?   ?   169.729   7.2448 0.000000 7.244799 
1 1 1  -13  -30    4 o  202.361   7.5072  474.070   34.766   0.0000   0.0000  474.070   34.766  ?   ?   202.361   7.5072 0.000000 7.507241 
1 1 1  -13  -30    5 o   60.973   7.9101   43.736   10.796   0.0000   0.0000   43.736   10.796  ?   ?    60.973   7.9101 0.000000 7.910082 
1 1 1  -13  -30    7 o  148.879   7.0263  256.824   23.913   0.0000   0.0000  256.824   23.913  ?   ?   148.879   7.0263 0.000000 7.026332 
1 1 1  -13  -30   10 o   56.952   7.2346   38.157   9.2326   38.939   14.908   37.670   11.759   56.478   11.891   56.085   9.4835 0.3924217 15.20962 
1 1 1  -13  -30   11 o   34.729   11.400   13.718   10.484   8.0707   14.375   20.136   15.325   33.065   12.982   41.792   13.786 -8.727352 18.93650 
1 1 1  -13  -30   12 o   98.136   7.3546  112.371   16.425   99.943   23.607  124.035   22.869   91.329   11.532  102.438   9.8600 -11.10909 15.17253 
1 1 1  -13  -30   13 o   18.730   8.8823 -12.1064   10.242   0.0000   0.0000 -12.1064   10.242  ?   ?    18.730   8.8823 0.000000 8.882301 
1 1 1  -13  -30   14 o  190.672   7.3301  423.409   31.981  418.573   46.485  427.755   44.067  187.831   10.842  190.288   10.138 -2.457596 14.84344 
1 1 1  -13  -30   15 o  259.129   8.2378  785.765   48.873  753.092   70.473  816.039   67.837  250.543   12.308  261.707   11.334 -11.16386 16.73134 
1 1 1  -13  -30   16 o  171.358   7.2035  342.735   28.234  374.682   42.663  317.839   37.662  177.394   10.538  163.595   10.091 13.79877 14.59092 
1 1 1  -13  -30   17 o   59.109   9.6411   42.361   12.614   69.228   18.149   17.255   17.544   75.458   10.800   40.130   14.656 35.32806 18.20522 
1 1 1  -13  -30   18 o   21.003   9.4412  -3.9730   9.4987  -9.3576   16.911  -1.4914   11.481   26.803   12.263   24.581   10.745 2.222004 16.30481 
1 1 1  -13  -30   19 o   46.391   11.781   27.289   12.551   38.422   19.713   19.701   16.275   54.020   15.253   40.759   14.199 13.26112 20.83907 
1 1 1  -13  -30   20 o   59.551   15.200   47.614   20.818   47.614   20.818   0.0000   0.0000   59.551   15.200  ?   ?  0.000000 15.20000 
1 1 1  -13  -30   21 f   18.535   8.7885 -10.8799   10.017   8.7782   15.738 -24.2680   12.988   33.089   13.385   18.288   8.9810 14.80100 16.11909 
1 1 1  -13  -30   22 o   21.788   9.4755  -0.3224   8.8305   3.9563   15.476  -2.3882   10.753   30.115   12.811   22.839   10.171 7.276203 16.35761 
1 1 1  -13  -30   23 o   22.180   10.254  -7.2878   12.258   0.0000   0.0000  -7.2878   12.258  ?   ?    22.180   10.254 0.000000 10.25398 
1 1 1  -13  -30   24 o   45.242   12.507   28.344   13.404   0.0000   0.0000   28.344   13.404  ?   ?    45.242   12.507 0.000000 12.50658 
1 1 1  -13  -30   25 o   34.644   11.558   16.037   10.764   21.155   16.901   12.544   13.962   38.915   14.356   32.851   12.825 6.063931 19.25056 
1 1 1  -13  -30   26 o   24.945   10.444   4.1064   10.025  -2.0938   15.557   8.5105   13.111   26.245   11.912   29.601   12.126 -3.355848 16.99822 
1 1 1  -13  -30   27 o   40.196   10.801   22.820   10.165   28.678   16.877   19.485   12.734   42.201   14.470   36.440   12.567 5.761051 19.16547 
1 1 1  -13  -30   28 o   27.984   10.545   9.9121   9.2141   9.6995   12.929   10.131   13.134   29.225   12.014   29.553   12.125 -0.3282623 17.06908 
1 1 1  -13  -30   29 o   64.156   14.555   68.902   20.913   68.902   20.913   0.0000   0.0000   64.156   14.555  ?   ?  0.000000 14.55470 
1 1 1  -13  -30   30 o   28.311   12.380   7.7699   15.252   7.7699   15.252   0.0000   0.0000   28.311   12.380  ?   ?  0.000000 12.37983 
1 1 1  -13  -29    1 o  155.878   7.0245  280.641   25.037   0.0000   0.0000  280.641   25.037  ?   ?   155.878   7.0245 0.000000 7.024456 
1 1 1  -13  -29    2 o  352.774   13.571  1459.88  109.549   0.0000   0.0000  1459.88  109.549  ?   ?   352.774   13.571 0.000000 13.57139 
1 1 1  -13  -29    3 o  279.607   11.644  912.831   74.473   0.0000   0.0000  912.831   74.473  ?   ?   279.607   11.644 0.000000 11.64407 
1 1 1  -13  -29    4 o  167.999   7.1330  326.243   27.409   0.0000   0.0000  326.243   27.409  ?   ?   167.999   7.1330 0.000000 7.132991 
1 1 1  -13  -29    6 o  203.662   7.4172  479.877   34.572   0.0000   0.0000  479.877   34.572  ?   ?   203.662   7.4172 0.000000 7.417201 
1 1 1  -13  -29    7 o  234.574   7.8304  637.391   42.049   0.0000   0.0000  637.391   42.049  ?   ?   234.574   7.8304 0.000000 7.830382 
1 1 1  -13  -29    8 o  166.218   7.1828  319.941   27.305   0.0000   0.0000  319.941   27.305  ?   ?   166.218   7.1828 0.000000 7.182775 
1 1 1  -13  -29   10 o  113.800   9.8966  152.181   25.562  152.181   25.562   0.0000   0.0000  113.800   9.8966  ?   ?  0.000000 9.896647 
1 1 1  -13  -29   11 f   51.788   7.5843   31.718   8.7373   46.625   14.249   22.737   11.061   62.361   10.329   43.215   11.105 19.14632 15.16602 
1 1 1  -13  -29   12 o  151.945   6.9916  267.823   24.288  257.674   35.363  276.887   33.417  147.931   10.496  153.725   9.5295 -5.793472 14.17654 
1 1 1  -13  -29   13 o  118.416   7.0400  163.026   19.025  162.431   27.575  163.566   26.281  117.244   10.366  117.836   9.8181 -0.5921402 14.27782 
1 1 1  -13  -29   14 o  100.368   10.266  119.468   23.288   0.0000   0.0000  119.468   23.288  ?   ?   100.368   10.266 0.000000 10.26576 
1 1 1  -13  -29   15 o  126.114   9.8236  187.876   28.177   0.0000   0.0000  187.876   28.177  ?   ?   126.114   9.8236 0.000000 9.823565 
1 1 1  -13  -29   16 o  126.938   7.0707  187.850   20.494  180.271   29.528  194.896   28.469  123.077   10.567  128.349   9.7484 -5.272133 14.37717 
1 1 1  -13  -29   17 o  121.923   7.1856  173.648   19.995  163.332   29.241  182.707   27.402  116.744   11.058  124.130   9.7066 -7.386055 14.71367 
1 1 1  -13  -29   18 o   70.279   9.2701   59.224   14.571   48.778   22.534   66.731   19.103   61.434   15.884   73.782   11.683 -12.34839 19.71771 
1 1 1  -13  -29   19 o  110.815   7.2782  144.319   18.387  182.493   28.800  118.053   23.889  123.218   10.290   98.737   10.726 24.48135 14.86370 
1 1 1  -13  -29   20 o  133.270   7.2890  209.235   22.184  213.510   33.308  205.826   29.741  132.334   11.081  130.636   10.007 1.698257 14.93087 
1 1 1  -13  -29   21 o  173.697   11.204  371.207   44.375  371.207   44.375   0.0000   0.0000  173.697   11.204  ?   ?  0.000000 11.20391 
1 1 1  -13  -29   22 o   23.664   10.301  -0.4794   10.459   3.4099   16.429  -3.1296   13.562   30.884   13.170   25.534   11.394 5.350052 17.41488 
1 1 1  -13  -29   23 o   72.663   8.6152   64.751   14.072   95.385   21.605   42.181   18.545   86.616   11.138   55.278   14.469 31.33788 18.25924 
1 1 1  -13  -29   24 f   24.400   9.8626   4.2614   8.5370  -0.5013   13.191   7.6936   11.198   25.938   11.422   28.954   11.431 -3.016249 16.15946 
1 1 1  -13  -29   25 o   64.226   12.296   55.891   17.445   0.0000   0.0000   55.891   17.445  ?   ?    64.226   12.296 0.000000 12.29582 
1 1 1  -13  -29   26 o   25.778   10.296   5.9127   9.1860   8.2617   12.715   3.3481   13.286   29.640   12.016   27.300   11.747 2.339888 16.80396 
1 1 1  -13  -29   27 o   44.864   11.057   27.921   11.297   22.534   17.260   31.958   14.942   39.065   14.490   46.298   13.348 -7.233109 19.70115 
1 1 1  -13  -29   28 o   19.495   9.1866  -7.9786   10.634  -7.9786   10.634   0.0000   0.0000   19.495   9.1866  ?   ?  0.000000 9.186596 
1 1 1  -13  -29   29 o   31.365   11.192   13.753   10.158   21.058   15.609   8.3881   13.378   36.567   13.737   28.686   12.041 7.881723 18.26702 
1 1 1  -13  -29   31 o   37.447   14.184   25.047   16.721   25.047   16.721   0.0000   0.0000   37.447   14.184  ?   ?  0.000000 14.18404 
1 1 1  -13  -28    1 o  109.448   6.9645  138.497   17.384   0.0000   0.0000  138.497   17.384  ?   ?   109.448   6.9645 0.000000 6.964498 
1 1 1  -13  -28    2 o  200.550   7.4902  464.240   34.376   0.0000   0.0000  464.240   34.376  ?   ?   200.550   7.4902 0.000000 7.490209 
1 1 1  -13  -28    3 f  200.850   9.8405  468.168   45.172   0.0000   0.0000  468.168   45.172  ?   ?   200.850   9.8405 0.000000 9.840549 
1 1 1  -13  -28    5 o  185.174   7.2456  396.060   30.698   0.0000   0.0000  396.060   30.698  ?   ?   185.174   7.2456 0.000000 7.245646 
1 1 1  -13  -28    6 o  285.842   8.5900  946.055   56.225   0.0000   0.0000  946.055   56.225  ?   ?   285.842   8.5900 0.000000 8.590018 
1 1 1  -13  -28    7 f  166.631   6.9991  320.898   26.677   0.0000   0.0000  320.898   26.677  ?   ?   166.631   6.9991 0.000000 6.999114 
1 1 1  -13  -28    8 o  190.430   7.3421  419.465   31.992   0.0000   0.0000  419.465   31.992  ?   ?   190.430   7.3421 0.000000 7.342094 
1 1 1  -13  -28    9 o   74.083   7.1816   63.983   12.044   0.0000   0.0000   63.983   12.044  ?   ?    74.083   7.1816 0.000000 7.181566 
1 1 1  -13  -28   11 o   67.267   11.079   54.263   16.490   54.263   16.490   0.0000   0.0000   67.267   11.079  ?   ?  0.000000 11.07872 
1 1 1  -13  -28   12 o   60.804   7.2412   43.373   9.8954   50.954   15.475   38.129   12.870   65.184   10.729   56.280   10.357 8.903893 14.91256 
1 1 1  -13  -28   13 o  131.655   6.4538  200.760   19.419  241.344   29.323  169.059   25.916  143.721   8.9443  120.038   9.4951 23.68237 13.04448 
1 1 1  -13  -28   14 o  145.044   6.8105  243.988   22.582  230.872   32.935  255.624   31.022  140.019   10.334  147.768   9.2036 -7.748810 13.83788 
1 1 1  -13  -28   15 o  167.814   9.9138  331.013   37.969   0.0000   0.0000  331.013   37.969  ?   ?   167.814   9.9138 0.000000 9.913779 
1 1 1  -13  -28   16 o   77.293   11.570   72.126   19.872   0.0000   0.0000   72.126   19.872  ?   ?    77.293   11.570 0.000000 11.57039 
1 1 1  -13  -28   17 o   67.318   8.1747   53.615   12.357   55.302   18.397   52.228   16.680   67.119   12.413   65.462   11.536 1.657433 16.94648 
1 1 1  -13  -28   18 o   52.145   10.616   33.276   12.258   44.802   17.580   22.368   17.101   59.946   13.155   43.625   14.569 16.32111 19.62866 
1 1 1  -13  -28   19 o   91.022   7.9624   97.702   16.447  102.864   25.066   93.800   21.796   91.748   12.221   88.054   11.040 3.693947 16.46902 
1 1 1  -13  -28   20 o   47.508   15.643   27.959   19.736   27.959   19.736   0.0000   0.0000   47.508   15.643  ?   ?  0.000000 15.64323 
1 1 1  -13  -28   21 o   34.618   13.384   10.969   15.091   0.0000   0.0000   10.969   15.091  ?   ?    34.618   13.384 0.000000 13.38389 
1 1 1  -13  -28   22 o   67.048   14.363   59.027   21.412   59.027   21.412   0.0000   0.0000   67.048   14.363  ?   ?  0.000000 14.36339 
1 1 1  -13  -28   23 o   38.565   11.434   18.963   10.831   15.098   15.454   22.694   15.185   36.752   13.696   41.965   13.716 -5.212887 19.38359 
1 1 1  -13  -28   24 o  110.620   6.9169  145.979   17.453  182.904   26.233  116.656   23.377  121.855   9.4651   96.187   10.787 25.66817 14.35116 
1 1 1  -13  -28   25 o   62.238   9.3114   48.694   12.878   47.669   19.809   49.445   16.947   57.861   14.858   60.629   12.605 -2.767990 19.48461 
1 1 1  -13  -28   26 o   43.248   13.517   26.335   14.873   0.0000   0.0000   26.335   14.873  ?   ?    43.248   13.517 0.000000 13.51678 
1 1 1  -13  -28   27 f  105.200   11.547  148.419   27.391  148.419   27.391   0.0000   0.0000  105.200   11.547  ?   ?  0.000000 11.54729 
1 1 1  -13  -28   28 o   20.478   9.2402  -2.3762   9.1967  -2.0995   14.505  -2.5623   11.893   25.424   11.525   23.075   10.451 2.348234 15.55760 
1 1 1  -13  -28   29 o   59.287   11.623   50.014   15.232   0.0000   0.0000   50.014   15.232  ?   ?    59.287   11.623 0.000000 11.62262 
1 1 1  -13  -28   30 o   23.876   10.287   3.0996   10.213   0.0000   0.0000   3.0996   10.213  ?   ?    23.876   10.287 0.000000 10.28671 
1 1 1  -13  -28   31 o   58.682   14.705   58.303   19.739   58.303   19.739   0.0000   0.0000   58.682   14.705  ?   ?  0.000000 14.70460 
1 1 1  -13  -27    1 o  190.768   7.4398  419.690   32.474   0.0000   0.0000  419.690   32.474  ?   ?   190.768   7.4398 0.000000 7.439778 
1 1 1  -13  -27    2 o  142.791   6.9836  235.245   22.791   0.0000   0.0000  235.245   22.791  ?   ?   142.791   6.9836 0.000000 6.983632 
1 1 1  -13  -27    5 o  264.853   11.243  815.582   68.109   0.0000   0.0000  815.582   68.109  ?   ?   264.853   11.243 0.000000 11.24319 
1 1 1  -13  -27    6 o  216.580   7.5798  541.588   37.576   0.0000   0.0000  541.588   37.576  ?   ?   216.580   7.5798 0.000000 7.579796 
1 1 1  -13  -27    7 o   98.910   6.9028  113.286   15.554   0.0000   0.0000  113.286   15.554  ?   ?    98.910   6.9028 0.000000 6.902819 
1 1 1  -13  -27    8 o  218.002   7.6834  549.385   38.338   0.0000   0.0000  549.385   38.338  ?   ?   218.002   7.6834 0.000000 7.683388 
1 1 1  -13  -27    9 o  246.413   7.9454  702.517   44.824   0.0000   0.0000  702.517   44.824  ?   ?   246.413   7.9454 0.000000 7.945372 
1 1 1  -13  -27   10 o  152.478   6.9929  268.911   24.378   0.0000   0.0000  268.911   24.378  ?   ?   152.478   6.9929 0.000000 6.992922 
1 1 1  -13  -27   13 o   90.941   6.6348   96.028   13.737  122.931   21.953   78.715   17.611  102.339   9.4648   81.677   9.5877 20.66131 13.47241 
1 1 1  -13  -27   14 o  124.983   8.7100  182.441   24.800   0.0000   0.0000  182.441   24.800  ?   ?   124.983   8.7100 0.000000 8.710003 
1 1 1  -13  -27   15 o  216.468   7.6108  543.964   37.709  485.272   54.366  598.379   52.348  202.669   11.752  225.964   10.131 -23.29517 15.51621 
1 1 1  -13  -27   16 o  117.101   9.8601  161.557   26.223   0.0000   0.0000  161.557   26.223  ?   ?   117.101   9.8601 0.000000 9.860055 
1 1 1  -13  -27   17 o   94.177   9.7050  104.967   20.653   0.0000   0.0000  104.967   20.653  ?   ?    94.177   9.7050 0.000000 9.704973 
1 1 1  -13  -27   18 o  141.145   7.0404  231.891   22.709  230.979   32.784  232.732   31.485  139.658   10.313  140.387   9.8454 -0.7296448 14.25782 
1 1 1  -13  -27   19 o   93.775   7.5211  103.061   16.033  125.149   23.226   82.955   22.159  102.578   10.004   82.605   12.057 19.97320 15.66692 
1 1 1  -13  -27   20 o   64.409   9.1875   49.781   13.182   38.987   18.863   60.084   18.428   55.365   14.640   69.916   11.925 -14.55134 18.88231 
1 1 1  -13  -27   21 o  102.140   7.3524  122.669   17.100  137.363   24.845  109.442   23.572  106.883   10.266   94.959   11.034 11.92403 15.07102 
1 1 1  -13  -27   22 o   60.044   9.5314   43.962   12.682   36.400   18.213   51.079   17.670   52.910   14.559   63.563   12.572 -10.65352 19.23596 
1 1 1  -13  -27   23 o   93.956   12.222  110.871   25.702  110.871   25.702   0.0000   0.0000   93.956   12.222  ?   ?  0.000000 12.22199 
1 1 1  -13  -27   24 o  112.071   7.1188  149.380   18.195  178.852   28.236  128.452   23.794  120.337   10.335  101.875   10.331 18.46172 14.61325 
1 1 1  -13  -27   25 o   61.413   8.3381   46.255   11.436   56.413   17.490   38.669   15.115   65.803   12.038   54.001   12.462 11.80199 17.32676 
1 1 1  -13  -27   26 o   44.462   14.752   27.639   17.540   27.639   17.540   0.0000   0.0000   44.462   14.752  ?   ?  0.000000 14.75164 
1 1 1  -13  -27   27 o   54.931   12.979   42.061   16.083   0.0000   0.0000   42.061   16.083  ?   ?    54.931   12.979 0.000000 12.97925 
1 1 1  -13  -27   28 o   54.305   10.011   38.783   12.004   59.614   18.321   23.116   15.889   65.275   12.701   40.122   14.026 25.15340 18.92182 
1 1 1  -13  -27   29 o   30.582   11.127   11.914   10.099   28.967   15.585  -0.4286   13.259   43.556   13.866   25.107   11.230 18.44897 17.84345 
1 1 1  -13  -27   30 o   40.420   10.556   22.988   9.8853   21.935   14.115   24.001   13.849   37.954   13.223   39.568   13.107 -1.614048 18.61837 
1 1 1  -13  -27   31 o   37.395   12.291   21.359   12.186   0.0000   0.0000   21.359   12.186  ?   ?    37.395   12.291 0.000000 12.29127 
1 1 1  -13  -27   32 o   26.877   13.120 -18.6559   26.488   0.0000   0.0000 -18.6559   26.488  ?   ?    26.877   13.120 0.000000 13.11964 
1 1 1  -13  -27   33 o   22.688   11.322 -34.6909   23.951   0.0000   0.0000 -34.6909   23.951  ?   ?    22.688   11.322 0.000000 11.32226 
1 1 1  -13  -26    1 o  427.046   11.263  2110.56  110.165   0.0000   0.0000  2110.56  110.165  ?   ?   427.046   11.263 0.000000 11.26284 
1 1 1  -13  -26    3 o  178.160   7.3199  365.949   29.832   0.0000   0.0000  365.949   29.832  ?   ?   178.160   7.3199 0.000000 7.319921 
1 1 1  -13  -26    4 o  390.002   10.443  1760.28   93.279   0.0000   0.0000  1760.28   93.279  ?   ?   390.002   10.443 0.000000 10.44263 
1 1 1  -13  -26    5 o  255.063   11.051  754.939   64.463   0.0000   0.0000  754.939   64.463  ?   ?   255.063   11.051 0.000000 11.05082 
1 1 1  -13  -26    6 o  234.261   10.539  636.681   56.455   0.0000   0.0000  636.681   56.455  ?   ?   234.261   10.539 0.000000 10.53947 
1 1 1  -13  -26    7 o  152.985   6.9269  270.069   24.230   0.0000   0.0000  270.069   24.230  ?   ?   152.985   6.9269 0.000000 6.926896 
1 1 1  -13  -26    8 o   93.979   6.9526  102.295   14.873   0.0000   0.0000  102.295   14.873  ?   ?    93.979   6.9526 0.000000 6.952641 
1 1 1  -13  -26    9 o  199.498   7.3980  459.669   33.775   0.0000   0.0000  459.669   33.775  ?   ?   199.498   7.3980 0.000000 7.397996 
1 1 1  -13  -26   10 o   94.529   6.9914  103.600   15.043   0.0000   0.0000  103.600   15.043  ?   ?    94.529   6.9914 0.000000 6.991354 
1 1 1  -13  -26   11 f  126.868   6.8502  186.186   19.849   0.0000   0.0000  186.186   19.849  ?   ?   126.868   6.8502 0.000000 6.850178 
1 1 1  -13  -26   12 o  175.036   11.327  359.190   45.207   0.0000   0.0000  359.190   45.207  ?   ?   175.036   11.327 0.000000 11.32698 
1 1 1  -13  -26   14 o  219.582   10.295  563.781   51.677   0.0000   0.0000  563.781   51.677  ?   ?   219.582   10.295 0.000000 10.29458 
1 1 1  -13  -26   15 o   76.934   6.9113   68.968   12.060   84.794   19.374   58.957   15.409   84.641   10.190   70.468   9.8033 14.17205 14.13974 
1 1 1  -13  -26   16 o  125.226   6.7647  181.852   19.348  155.700   28.045  205.603   26.726  114.793   10.783  132.650   8.8392 -17.85660 13.94322 
1 1 1  -13  -26   17 f   75.968   10.475   68.858   17.757   0.0000   0.0000   68.858   17.757  ?   ?    75.968   10.475 0.000000 10.47502 
1 1 1  -13  -26   18 o   97.646   9.6073  112.642   21.228   0.0000   0.0000  112.642   21.228  ?   ?    97.646   9.6073 0.000000 9.607330 
1 1 1  -13  -26   19 o   67.165   8.1376   53.316   12.274   56.453   18.425   50.814   16.458   67.936   12.283   64.601   11.537 3.334801 16.85128 
1 1 1  -13  -26   20 o  116.345   7.1404  157.966   18.953  188.256   29.522  136.730   24.719  125.881   10.321  107.213   10.180 18.66822 14.49630 
1 1 1  -13  -26   21 o   57.346   9.7200   39.845   12.322   49.520   20.601   34.455   15.376   62.402   14.653   52.407   12.889 9.994892 19.51518 
1 1 1  -13  -26   22 o   67.437   14.592   58.210   21.903   58.210   21.903   0.0000   0.0000   67.437   14.592  ?   ?  0.000000 14.59247 
1 1 1  -13  -26   23 o   81.054   7.5324   77.898   13.836   70.950   20.897   83.321   18.462   75.162   12.572   82.879   9.9134 -7.716263 16.01008 
1 1 1  -13  -26   25 o  137.404   7.0331  224.196   22.080  248.910   33.668  205.546   29.248  141.921   10.421  129.335   9.9408 12.58548 14.40196 
1 1 1  -13  -26   26 o   32.867   12.763   10.911   13.770   10.911   13.770   0.0000   0.0000   32.867   12.763  ?   ?  0.000000 12.76322 
1 1 1  -13  -26   27 o   50.003   9.7826   32.052   10.812   16.118   17.963   41.104   13.539   37.309   14.552   56.120   10.917 -18.81076 18.19196 
1 1 1  -13  -26   28 o   66.107   10.899   57.489   15.942   0.0000   0.0000   57.489   15.942  ?   ?    66.107   10.899 0.000000 10.89873 
1 1 1  -13  -26   29 f   52.458   10.923   37.227   12.708   0.0000   0.0000   37.227   12.708  ?   ?    52.458   10.923 0.000000 10.92296 
1 1 1  -13  -26   30 o   24.017   9.9567   4.1321   8.9808   0.0000   0.0000   4.1321   8.9808  ?   ?    24.017   9.9567 0.000000 9.956697 
1 1 1  -13  -26   31 o   28.042   10.035   10.074   8.1730   0.0000   0.0000   10.074   8.1730  ?   ?    28.042   10.035 0.000000 10.03532 
1 1 1  -13  -26   32 o   22.709   10.035   0.8733   10.265   0.0000   0.0000   0.8733   10.265  ?   ?    22.709   10.035 0.000000 10.03509 
1 1 1  -13  -26   33 o   30.855   14.490   2.9940   26.062   0.0000   0.0000   2.9940   26.062  ?   ?    30.855   14.490 0.000000 14.49024 
1 1 1  -13  -26   34 o   31.424   14.814   9.3434   27.702   0.0000   0.0000   9.3434   27.702  ?   ?    31.424   14.814 0.000000 14.81395 
1 1 1  -13  -25    2 o  207.993   11.573  501.510   54.966   0.0000   0.0000  501.510   54.966  ?   ?   207.993   11.573 0.000000 11.57346 
1 1 1  -13  -25    3 o   44.802   9.1006   23.963   9.0275   0.0000   0.0000   23.963   9.0275  ?   ?    44.802   9.1006 0.000000 9.100561 
1 1 1  -13  -25    4 o  173.747   7.0354  347.786   27.964   0.0000   0.0000  347.786   27.964  ?   ?   173.747   7.0354 0.000000 7.035405 
1 1 1  -13  -25    5 o  136.659   6.8125  215.337   21.275   0.0000   0.0000  215.337   21.275  ?   ?   136.659   6.8125 0.000000 6.812493 
1 1 1  -13  -25    6 o  115.579   8.9628  155.007   23.562   0.0000   0.0000  155.007   23.562  ?   ?   115.579   8.9628 0.000000 8.962753 
1 1 1  -13  -25    7 o  296.572   12.054  1022.24   81.780   0.0000   0.0000  1022.24   81.780  ?   ?   296.572   12.054 0.000000 12.05377 
1 1 1  -13  -25    8 o  318.805   9.3690  1175.30   68.398   0.0000   0.0000  1175.30   68.398  ?   ?   318.805   9.3690 0.000000 9.368989 
1 1 1  -13  -25    9 o   99.337   6.9077  114.177   15.633   0.0000   0.0000  114.177   15.633  ?   ?    99.337   6.9077 0.000000 6.907690 
1 1 1  -13  -25   10 o  108.085   6.8205  135.100   16.814   0.0000   0.0000  135.100   16.814  ?   ?   108.085   6.8205 0.000000 6.820519 
1 1 1  -13  -25   11 o  228.912   7.8799  605.731   41.289   0.0000   0.0000  605.731   41.289  ?   ?   228.912   7.8799 0.000000 7.879869 
1 1 1  -13  -25   12 o   51.900   15.043   32.482   18.933   0.0000   0.0000   32.482   18.933  ?   ?    51.900   15.043 0.000000 15.04339 
1 1 1  -13  -25   13 o  167.493   11.497  329.005   43.875   0.0000   0.0000  329.005   43.875  ?   ?   167.493   11.497 0.000000 11.49656 
1 1 1  -13  -25   14 o  144.023   11.564  244.063   37.859   0.0000   0.0000  244.063   37.859  ?   ?   144.023   11.564 0.000000 11.56385 
1 1 1  -13  -25   15 o  183.799   9.5279  394.008   40.009   0.0000   0.0000  394.008   40.009  ?   ?   183.799   9.5279 0.000000 9.527944 
1 1 1  -13  -25   16 o   84.734   8.6260   84.202   16.522   0.0000   0.0000   84.202   16.522  ?   ?    84.734   8.6260 0.000000 8.626036 
1 1 1  -13  -25   17 o  110.432   6.7768  141.513   17.073  129.623   24.718  152.360   23.611  104.787   10.428  114.057   9.1055 -9.270164 13.84410 
1 1 1  -13  -25   18 o  192.845   10.177  436.536   44.833   0.0000   0.0000  436.536   44.833  ?   ?   192.845   10.177 0.000000 10.17718 
1 1 1  -13  -25   19 o   45.968   14.045   25.544   16.166   0.0000   0.0000   25.544   16.166  ?   ?    45.968   14.045 0.000000 14.04532 
1 1 1  -13  -25   20 o   44.185   10.912   23.939   10.987   32.443   15.045   14.222   16.082   51.168   12.846   37.923   14.001 13.24461 19.00186 
1 1 1  -13  -25   21 o  126.789   7.2518  187.586   20.990  191.923   31.530  184.134   28.129  126.838   10.951  124.656   9.9251 2.181862 14.77942 
1 1 1  -13  -25   22 o  166.253   7.2613  322.971   27.608  313.391   40.946  330.958   37.384  161.717   11.112  167.002   9.8080 -5.284698 14.82163 
1 1 1  -13  -25   23 o   76.648   8.5948   70.084   14.842   68.536   22.691   71.242   19.623   73.567   13.965   76.111   11.614 -2.544426 18.16307 
1 1 1  -13  -25   24 o   46.934   10.682   27.579   11.234   26.058   18.615   28.450   14.089   45.613   15.199   47.191   12.732 -1.578365 19.82685 
1 1 1  -13  -25   25 o   30.491   12.414   6.2586   13.640   6.2586   13.640   0.0000   0.0000   30.491   12.414  ?   ?  0.000000 12.41445 
1 1 1  -13  -25   26 o  163.150   9.7902  326.348   36.448   0.0000   0.0000  326.348   36.448  ?   ?   163.150   9.7902 0.000000 9.790184 
1 1 1  -13  -25   27 f   45.294   18.117   25.747   28.488   0.0000   0.0000   25.747   28.488  ?   ?    45.294   18.117 0.000000 18.11747 
1 1 1  -13  -25   28 o   87.012   8.8747   94.125   17.455   0.0000   0.0000   94.125   17.455  ?   ?    87.012   8.8747 0.000000 8.874691 
1 1 1  -13  -25   29 o   13.324   6.7060 -26.9862   9.3006   0.0000   0.0000 -26.9862   9.3006  ?   ?    13.324   6.7060 0.000000 6.706015 
1 1 1  -13  -25   30 o   67.419   10.201   60.011   15.274   0.0000   0.0000   60.011   15.274  ?   ?    67.419   10.201 0.000000 10.20109 
1 1 1  -13  -25   31 o   29.944   10.652   11.603   9.1951   0.0000   0.0000   11.603   9.1951  ?   ?    29.944   10.652 0.000000 10.65223 
1 1 1  -13  -25   32 o   33.197   9.9946   15.270   8.2276   0.0000   0.0000   15.270   8.2276  ?   ?    33.197   9.9946 0.000000 9.994617 
1 1 1  -13  -25   33 o   23.675   10.194   3.0459   10.017   0.0000   0.0000   3.0459   10.017  ?   ?    23.675   10.194 0.000000 10.19368 
1 1 1  -13  -25   34 o   37.023   16.625   26.434   29.367   0.0000   0.0000   26.434   29.367  ?   ?    37.023   16.625 0.000000 16.62516 
1 1 1  -13  -25   35 o   31.973   14.981   12.706   27.581   0.0000   0.0000   12.706   27.581  ?   ?    31.973   14.981 0.000000 14.98054 
1 1 1  -13  -24    1 f  208.787   11.546  504.430   55.046   0.0000   0.0000  504.430   55.046  ?   ?   208.787   11.546 0.000000 11.54566 
1 1 1  -13  -24    2 f  272.875   12.694  862.442   79.191   0.0000   0.0000  862.442   79.191  ?   ?   272.875   12.694 0.000000 12.69427 
1 1 1  -13  -24    3 o  253.740   8.1049  741.417   47.085   0.0000   0.0000  741.417   47.085  ?   ?   253.740   8.1049 0.000000 8.104931 
1 1 1  -13  -24    4 o  156.108   7.0850  280.733   25.289   0.0000   0.0000  280.733   25.289  ?   ?   156.108   7.0850 0.000000 7.084966 
1 1 1  -13  -24    5 o   42.662   10.107   21.837   9.7321   0.0000   0.0000   21.837   9.7321  ?   ?    42.662   10.107 0.000000 10.10715 
1 1 1  -13  -24    6 o  419.662   10.905  2036.47  104.822   0.0000   0.0000  2036.47  104.822  ?   ?   419.662   10.905 0.000000 10.90488 
1 1 1  -13  -24    7 o  328.422   12.856  1253.31   96.608   0.0000   0.0000  1253.31   96.608  ?   ?   328.422   12.856 0.000000 12.85649 
1 1 1  -13  -24    8 o  342.903   13.244  1368.63  103.917   0.0000   0.0000  1368.63  103.917  ?   ?   342.903   13.244 0.000000 13.24442 
1 1 1  -13  -24    9 o  159.682   7.0999  294.105   25.925   0.0000   0.0000  294.105   25.925  ?   ?   159.682   7.0999 0.000000 7.099911 
1 1 1  -13  -24   10 o   69.335   7.7847   56.098   12.160   0.0000   0.0000   56.098   12.160  ?   ?    69.335   7.7847 0.000000 7.784677 
1 1 1  -13  -24   11 o  177.294   7.1556  362.747   29.023   0.0000   0.0000  362.747   29.023  ?   ?   177.294   7.1556 0.000000 7.155599 
1 1 1  -13  -24   12 o  237.294   7.9036  650.681   42.934   0.0000   0.0000  650.681   42.934  ?   ?   237.294   7.9036 0.000000 7.903563 
1 1 1  -13  -24   13 o   94.998   6.8988  104.590   14.922   0.0000   0.0000  104.590   14.922  ?   ?    94.998   6.8988 0.000000 6.898795 
1 1 1  -13  -24   14 o  237.095   12.367  659.487   66.985   0.0000   0.0000  659.487   66.985  ?   ?   237.095   12.367 0.000000 12.36682 
1 1 1  -13  -24   15 o  160.913   11.552  304.128   42.329   0.0000   0.0000  304.128   42.329  ?   ?   160.913   11.552 0.000000 11.55160 
1 1 1  -13  -24   16 o   74.844   7.2446   65.337   12.275   0.0000   0.0000   65.337   12.275  ?   ?    74.844   7.2446 0.000000 7.244583 
1 1 1  -13  -24   17 o  210.455   7.5534  513.324   36.383   0.0000   0.0000  513.324   36.383  ?   ?   210.455   7.5534 0.000000 7.553357 
1 1 1  -13  -24   18 o  177.085   7.7587  364.134   31.421   0.0000   0.0000  364.134   31.421  ?   ?   177.085   7.7587 0.000000 7.758733 
1 1 1  -13  -24   19 o  216.896   10.588  552.807   52.488   0.0000   0.0000  552.807   52.488  ?   ?   216.896   10.588 0.000000 10.58820 
1 1 1  -13  -24   20 f   49.147   12.740   29.766   14.471   0.0000   0.0000   29.766   14.471  ?   ?    49.147   12.740 0.000000 12.73981 
1 1 1  -13  -24   21 o   56.482   9.6588   38.399   12.057   0.0000   0.0000   38.399   12.057  ?   ?    56.482   9.6588 0.000000 9.658850 
1 1 1  -13  -24   22 o  131.326   7.9775  202.017   23.904   0.0000   0.0000  202.017   23.904  ?   ?   131.326   7.9775 0.000000 7.977452 
1 1 1  -13  -24   23 o   63.316   11.231   49.153   15.705   0.0000   0.0000   49.153   15.705  ?   ?    63.316   11.231 0.000000 11.23125 
1 1 1  -13  -24   25 o   38.106   11.762   17.957   11.301   0.0000   0.0000   17.957   11.301  ?   ?    38.106   11.762 0.000000 11.76175 
1 1 1  -13  -24   26 o  159.142   14.194  327.471   51.242   0.0000   0.0000  327.471   51.242  ?   ?   159.142   14.194 0.000000 14.19441 
1 1 1  -13  -24   27 o  130.619   7.9956  205.199   23.827   0.0000   0.0000  205.199   23.827  ?   ?   130.619   7.9956 0.000000 7.995555 
1 1 1  -13  -24   28 o   69.085   10.006   60.271   15.386   0.0000   0.0000   60.271   15.386  ?   ?    69.085   10.006 0.000000 10.00573 
1 1 1  -13  -24   29 o   74.138   8.9522   68.779   14.907   0.0000   0.0000   68.779   14.907  ?   ?    74.138   8.9522 0.000000 8.952158 
1 1 1  -13  -24   30 o   28.801   10.919   9.1766   9.9140   0.0000   0.0000   9.1766   9.9140  ?   ?    28.801   10.919 0.000000 10.91900 
1 1 1  -13  -24   31 o   27.581   10.339   8.7378   8.8321   0.0000   0.0000   8.7378   8.8321  ?   ?    27.581   10.339 0.000000 10.33871 
1 1 1  -13  -24   32 o   64.194   9.3051   54.288   13.295   0.0000   0.0000   54.288   13.295  ?   ?    64.194   9.3051 0.000000 9.305087 
1 1 1  -13  -24   33 o   54.854   9.7758   40.830   11.842   0.0000   0.0000   40.830   11.842  ?   ?    54.854   9.7758 0.000000 9.775784 
1 1 1  -13  -24   34 o   26.301   11.027   6.3645   11.199   0.0000   0.0000   6.3645   11.199  ?   ?    26.301   11.027 0.000000 11.02726 
1 1 1  -13  -24   35 o   62.224   21.313  106.937   36.611   0.0000   0.0000  106.937   36.611  ?   ?    62.224   21.313 0.000000 21.31332 
1 1 1  -13  -24   36 o   33.847   16.008   20.567   32.830   0.0000   0.0000   20.567   32.830  ?   ?    33.847   16.008 0.000000 16.00764 
1 1 1  -13  -23    1 o  115.389   6.8639  153.439   18.074   0.0000   0.0000  153.439   18.074  ?   ?   115.389   6.8639 0.000000 6.863883 
1 1 1  -13  -23    2 o  317.034   13.622  1163.27   98.769   0.0000   0.0000  1163.27   98.769  ?   ?   317.034   13.622 0.000000 13.62170 
1 1 1  -13  -23    3 o  442.332   16.793  2274.75  169.980   0.0000   0.0000  2274.75  169.980  ?   ?   442.332   16.793 0.000000 16.79349 
1 1 1  -13  -23    4 o  188.823   7.2524  410.339   31.335   0.0000   0.0000  410.339   31.335  ?   ?   188.823   7.2524 0.000000 7.252382 
1 1 1  -13  -23    5 o  130.964   6.9317  197.650   20.737   0.0000   0.0000  197.650   20.737  ?   ?   130.964   6.9317 0.000000 6.931707 
1 1 1  -13  -23    6 o   52.238   8.7549   32.260   10.114   0.0000   0.0000   32.260   10.114  ?   ?    52.238   8.7549 0.000000 8.754926 
1 1 1  -13  -23    7 f  173.228   7.3567  345.753   29.148   0.0000   0.0000  345.753   29.148  ?   ?   173.228   7.3567 0.000000 7.356676 
1 1 1  -13  -23    8 o  259.784   11.112  781.569   66.022   0.0000   0.0000  781.569   66.022  ?   ?   259.784   11.112 0.000000 11.11164 
1 1 1  -13  -23    9 o  122.497   8.9767  173.955   25.033   0.0000   0.0000  173.955   25.033  ?   ?   122.497   8.9767 0.000000 8.976736 
1 1 1  -13  -23   10 o  288.211   8.6638  958.820   57.177   0.0000   0.0000  958.820   57.177  ?   ?   288.211   8.6638 0.000000 8.663755 
1 1 1  -13  -23   11 o   77.260   7.5953   69.424   13.279   0.0000   0.0000   69.424   13.279  ?   ?    77.260   7.5953 0.000000 7.595291 
1 1 1  -13  -23   12 o  143.629   6.8883  238.088   22.614   0.0000   0.0000  238.088   22.614  ?   ?   143.629   6.8883 0.000000 6.888292 
1 1 1  -13  -23   13 o   87.755   7.0909   89.324   14.144   0.0000   0.0000   89.324   14.144  ?   ?    87.755   7.0909 0.000000 7.090940 
1 1 1  -13  -23   14 o  144.379   6.9353  240.864   22.887   0.0000   0.0000  240.864   22.887  ?   ?   144.379   6.9353 0.000000 6.935269 
1 1 1  -13  -23   15 o  111.799   11.779  147.437   29.735   0.0000   0.0000  147.437   29.735  ?   ?   111.799   11.779 0.000000 11.77859 
1 1 1  -13  -23   16 o  134.429   11.561  212.627   35.281   0.0000   0.0000  212.627   35.281  ?   ?   134.429   11.561 0.000000 11.56074 
1 1 1  -13  -23   17 o  166.032   7.1280  319.085   27.067   0.0000   0.0000  319.085   27.067  ?   ?   166.032   7.1280 0.000000 7.127974 
1 1 1  -13  -23   18 o  278.662   8.6298  902.178   55.062   0.0000   0.0000  902.178   55.062  ?   ?   278.662   8.6298 0.000000 8.629760 
1 1 1  -13  -23   19 o  153.573   7.3063  273.598   25.649   0.0000   0.0000  273.598   25.649  ?   ?   153.573   7.3063 0.000000 7.306338 
1 1 1  -13  -23   20 o  129.348   9.7324  196.517   28.647   0.0000   0.0000  196.517   28.647  ?   ?   129.348   9.7324 0.000000 9.732388 
1 1 1  -13  -23   21 o   36.410   13.680   12.272   15.481   0.0000   0.0000   12.272   15.481  ?   ?    36.410   13.680 0.000000 13.67954 
1 1 1  -13  -23   22 o   62.387   9.3934   46.546   13.018   0.0000   0.0000   46.546   13.018  ?   ?    62.387   9.3934 0.000000 9.393392 
1 1 1  -13  -23   23 o  103.862   16.108  135.520   37.112   0.0000   0.0000  135.520   37.112  ?   ?   103.862   16.108 0.000000 16.10807 
1 1 1  -13  -23   24 o   98.385   8.6612  114.669   19.335   0.0000   0.0000  114.669   19.335  ?   ?    98.385   8.6612 0.000000 8.661154 
1 1 1  -13  -23   25 o  104.308   8.1006  128.906   19.218   0.0000   0.0000  128.906   19.218  ?   ?   104.308   8.1006 0.000000 8.100555 
1 1 1  -13  -23   26 o  164.762   7.9942  322.288   30.105   0.0000   0.0000  322.288   30.105  ?   ?   164.762   7.9942 0.000000 7.994172 
1 1 1  -13  -23   27 o   54.036   19.148   41.018   29.684   0.0000   0.0000   41.018   29.684  ?   ?    54.036   19.148 0.000000 19.14753 
1 1 1  -13  -23   28 o   64.434   9.4458   51.630   13.538   0.0000   0.0000   51.630   13.538  ?   ?    64.434   9.4458 0.000000 9.445842 
1 1 1  -13  -23   29 o   66.745   19.808   72.271   32.496   0.0000   0.0000   72.271   32.496  ?   ?    66.745   19.808 0.000000 19.80839 
1 1 1  -13  -23   30 o   55.304   10.141   39.651   12.384   0.0000   0.0000   39.651   12.384  ?   ?    55.304   10.141 0.000000 10.14135 
1 1 1  -13  -23   32 o   55.570   9.9225   41.103   12.176   0.0000   0.0000   41.103   12.176  ?   ?    55.570   9.9225 0.000000 9.922458 
1 1 1  -13  -23   33 o   34.872   11.267   17.189   10.262   0.0000   0.0000   17.189   10.262  ?   ?    34.872   11.267 0.000000 11.26687 
1 1 1  -13  -23   34 o   30.894   11.588   12.768   11.098   0.0000   0.0000   12.768   11.098  ?   ?    30.894   11.588 0.000000 11.58760 
1 1 1  -13  -23   35 o  105.180   8.6086  146.729   20.575   0.0000   0.0000  146.729   20.575  ?   ?   105.180   8.6086 0.000000 8.608562 
1 1 1  -13  -23   36 f   31.281   15.046   3.1883   31.682   0.0000   0.0000   3.1883   31.682  ?   ?    31.281   15.046 0.000000 15.04616 
1 1 1  -13  -23   37 o   46.349   19.225   66.565   33.506   0.0000   0.0000   66.565   33.506  ?   ?    46.349   19.225 0.000000 19.22486 
1 1 1  -13  -22    1 o  530.054   18.488  3259.45  224.312   0.0000   0.0000  3259.45  224.312  ?   ?   530.054   18.488 0.000000 18.48833 
1 1 1  -13  -22    2 o  786.095   19.015  7171.32  342.673   0.0000   0.0000  7171.32  342.673  ?   ?   786.095   19.015 0.000000 19.01540 
1 1 1  -13  -22    3 o  335.550   14.016  1302.26  107.575   0.0000   0.0000  1302.26  107.575  ?   ?   335.550   14.016 0.000000 14.01565 
1 1 1  -13  -22    4 o  470.943   17.544  2577.54  189.074   0.0000   0.0000  2577.54  189.074  ?   ?   470.943   17.544 0.000000 17.54379 
1 1 1  -13  -22    5 o  229.205   11.832  607.514   61.961   0.0000   0.0000  607.514   61.961  ?   ?   229.205   11.832 0.000000 11.83234 
1 1 1  -13  -22    6 o  247.750   8.0892  706.559   45.882   0.0000   0.0000  706.559   45.882  ?   ?   247.750   8.0892 0.000000 8.089244 
1 1 1  -13  -22    7 o  222.836   7.8393  571.761   39.984   0.0000   0.0000  571.761   39.984  ?   ?   222.836   7.8393 0.000000 7.839251 
1 1 1  -13  -22    8 o  125.307   6.9473  181.045   19.879   0.0000   0.0000  181.045   19.879  ?   ?   125.307   6.9473 0.000000 6.947278 
1 1 1  -13  -22    9 o  200.995   9.8541  467.109   45.266   0.0000   0.0000  467.109   45.266  ?   ?   200.995   9.8541 0.000000 9.854102 
1 1 1  -13  -22   10 o   97.820   9.1128  111.275   20.200   0.0000   0.0000  111.275   20.200  ?   ?    97.820   9.1128 0.000000 9.112766 
1 1 1  -13  -22   11 o  188.230   7.3841  408.481   31.801   0.0000   0.0000  408.481   31.801  ?   ?   188.230   7.3841 0.000000 7.384143 
1 1 1  -13  -22   12 o   81.055   7.2145   76.234   13.266   0.0000   0.0000   76.234   13.266  ?   ?    81.055   7.2145 0.000000 7.214524 
1 1 1  -13  -22   13 o  257.533   8.3058  765.968   48.972   0.0000   0.0000  765.968   48.972  ?   ?   257.533   8.3058 0.000000 8.305770 
1 1 1  -13  -22   14 o   85.317   7.1258   84.461   13.810   0.0000   0.0000   84.461   13.810  ?   ?    85.317   7.1258 0.000000 7.125764 
1 1 1  -13  -22   15 o   73.221   7.2915   62.439   12.077   0.0000   0.0000   62.439   12.077  ?   ?    73.221   7.2915 0.000000 7.291456 
1 1 1  -13  -22   16 o   46.825   15.109   25.324   18.457   0.0000   0.0000   25.324   18.457  ?   ?    46.825   15.109 0.000000 15.10852 
1 1 1  -13  -22   17 o  147.565   11.501  255.787   38.598   0.0000   0.0000  255.787   38.598  ?   ?   147.565   11.501 0.000000 11.50055 
1 1 1  -13  -22   18 o  158.713   7.1016  291.583   25.773   0.0000   0.0000  291.583   25.773  ?   ?   158.713   7.1016 0.000000 7.101551 
1 1 1  -13  -22   19 o  116.777   6.9183  158.106   18.438   0.0000   0.0000  158.106   18.438  ?   ?   116.777   6.9183 0.000000 6.918323 
1 1 1  -13  -22   20 o  195.758   7.7177  444.749   34.566   0.0000   0.0000  444.749   34.566  ?   ?   195.758   7.7177 0.000000 7.717652 
1 1 1  -13  -22   21 o  183.811   9.8472  396.049   41.342   0.0000   0.0000  396.049   41.342  ?   ?   183.811   9.8472 0.000000 9.847184 
1 1 1  -13  -22   23 o   50.588   14.004   31.792   16.794   0.0000   0.0000   31.792   16.794  ?   ?    50.588   14.004 0.000000 14.00429 
1 1 1  -13  -22   24 o   23.410   10.654  -7.0067   12.546   0.0000   0.0000  -7.0067   12.546  ?   ?    23.410   10.654 0.000000 10.65392 
1 1 1  -13  -22   25 o  155.595   7.7331  284.289   27.497   0.0000   0.0000  284.289   27.497  ?   ?   155.595   7.7331 0.000000 7.733106 
1 1 1  -13  -22   26 o   72.307   10.044   63.678   16.200   0.0000   0.0000   63.678   16.200  ?   ?    72.307   10.044 0.000000 10.04381 
1 1 1  -13  -22   27 f   72.086   9.1393   63.186   14.764   0.0000   0.0000   63.186   14.764  ?   ?    72.086   9.1393 0.000000 9.139319 
1 1 1  -13  -22   28 o   54.820   19.153   43.192   29.627   0.0000   0.0000   43.192   29.627  ?   ?    54.820   19.153 0.000000 19.15338 
1 1 1  -13  -22   29 o   56.002   9.6912   39.489   11.992   0.0000   0.0000   39.489   11.992  ?   ?    56.002   9.6912 0.000000 9.691216 
1 1 1  -13  -22   30 o   21.607   9.4220  -0.2931   8.7816   0.0000   0.0000  -0.2931   8.7816  ?   ?    21.607   9.4220 0.000000 9.422015 
1 1 1  -13  -22   31 o   64.264   9.2093   52.485   13.180   0.0000   0.0000   52.485   13.180  ?   ?    64.264   9.2093 0.000000 9.209258 
1 1 1  -13  -22   32 o   27.559   10.683   8.0200   9.6342   0.0000   0.0000   8.0200   9.6342  ?   ?    27.559   10.683 0.000000 10.68316 
1 1 1  -13  -22   33 o   33.098   11.016   14.924   9.7801   0.0000   0.0000   14.924   9.7801  ?   ?    33.098   11.016 0.000000 11.01635 
1 1 1  -13  -22   34 o   74.595   8.7197   72.236   14.630   0.0000   0.0000   72.236   14.630  ?   ?    74.595   8.7197 0.000000 8.719653 
1 1 1  -13  -22   35 o   34.154   12.320   17.212   12.346   0.0000   0.0000   17.212   12.346  ?   ?    34.154   12.320 0.000000 12.32038 
1 1 1  -13  -22   36 f   45.053   11.513   30.870   11.934   0.0000   0.0000   30.870   11.934  ?   ?    45.053   11.513 0.000000 11.51300 
1 1 1  -13  -22   37 o   21.118   10.634 -45.8137   23.537   0.0000   0.0000 -45.8137   23.537  ?   ?    21.118   10.634 0.000000 10.63382 
1 1 1  -13  -21    1 o  886.399   20.805  9104.07  422.762   0.0000   0.0000  9104.07  422.762  ?   ?   886.399   20.805 0.000000 20.80499 
1 1 1  -13  -21    2 o   64.258   8.2546   48.193   11.879   0.0000   0.0000   48.193   11.879  ?   ?    64.258   8.2546 0.000000 8.254648 
1 1 1  -13  -21    3 o  259.112   8.3204  771.953   49.359   0.0000   0.0000  771.953   49.359  ?   ?   259.112   8.3204 0.000000 8.320386 
1 1 1  -13  -21    4 o  526.299   19.052  3217.33  229.486   0.0000   0.0000  3217.33  229.486  ?   ?   526.299   19.052 0.000000 19.05210 
1 1 1  -13  -21    5 o  455.574   17.094  2407.86  178.210   0.0000   0.0000  2407.86  178.210  ?   ?   455.574   17.094 0.000000 17.09401 
1 1 1  -13  -21    6 o  282.348   12.824  921.804   82.788   0.0000   0.0000  921.804   82.788  ?   ?   282.348   12.824 0.000000 12.82378 
1 1 1  -13  -21    7 o  266.480   8.4272  817.399   51.416   0.0000   0.0000  817.399   51.416  ?   ?   266.480   8.4272 0.000000 8.427178 
1 1 1  -13  -21    8 o  267.680   8.4192  825.073   51.599   0.0000   0.0000  825.073   51.599  ?   ?   267.680   8.4192 0.000000 8.419206 
1 1 1  -13  -21    9 o  240.059   8.0011  663.676   43.970   0.0000   0.0000  663.676   43.970  ?   ?   240.059   8.0011 0.000000 8.001094 
1 1 1  -13  -21   10 o  296.204   11.996  1016.40   81.287   0.0000   0.0000  1016.40   81.287  ?   ?   296.204   11.996 0.000000 11.99582 
1 1 1  -13  -21   11 o  154.510   9.0879  276.158   32.048   0.0000   0.0000  276.158   32.048  ?   ?   154.510   9.0879 0.000000 9.087856 
1 1 1  -13  -21   12 o  139.656   6.8838  224.913   21.971   0.0000   0.0000  224.913   21.971  ?   ?   139.656   6.8838 0.000000 6.883846 
1 1 1  -13  -21   13 o  185.985   7.2480  398.842   30.844   0.0000   0.0000  398.842   30.844  ?   ?   185.985   7.2480 0.000000 7.248011 
1 1 1  -13  -21   14 o  169.022   7.1418  329.599   27.610   0.0000   0.0000  329.599   27.610  ?   ?   169.022   7.1418 0.000000 7.141791 
1 1 1  -13  -21   15 o   53.582   8.5169   33.961   10.112   0.0000   0.0000   33.961   10.112  ?   ?    53.582   8.5169 0.000000 8.516858 
1 1 1  -13  -21   16 o   92.455   6.9137   99.069   14.547   0.0000   0.0000   99.069   14.547  ?   ?    92.455   6.9137 0.000000 6.913661 
1 1 1  -13  -21   17 o  241.180   12.448  681.928   68.593   0.0000   0.0000  681.928   68.593  ?   ?   241.180   12.448 0.000000 12.44839 
1 1 1  -13  -21   18 o   60.661   14.918   45.188   20.599   0.0000   0.0000   45.188   20.599  ?   ?    60.661   14.918 0.000000 14.91809 
1 1 1  -13  -21   19 o   62.488   8.1130   45.948   11.348   0.0000   0.0000   45.948   11.348  ?   ?    62.488   8.1130 0.000000 8.112958 
1 1 1  -13  -21   20 o  151.479   7.1619  265.846   24.800   0.0000   0.0000  265.846   24.800  ?   ?   151.479   7.1619 0.000000 7.161933 
1 1 1  -13  -21   21 o   84.255   13.972   86.296   26.042   0.0000   0.0000   86.296   26.042  ?   ?    84.255   13.972 0.000000 13.97172 
1 1 1  -13  -21   22 o  193.004   10.171  437.349   44.843   0.0000   0.0000  437.349   44.843  ?   ?   193.004   10.171 0.000000 10.17113 
1 1 1  -13  -21   23 o   77.760   10.363   72.177   18.014   0.0000   0.0000   72.177   18.014  ?   ?    77.760   10.363 0.000000 10.36291 
1 1 1  -13  -21   24 o  138.774   7.5186  224.771   23.830   0.0000   0.0000  224.771   23.830  ?   ?   138.774   7.5186 0.000000 7.518615 
1 1 1  -13  -21   25 o  179.395   7.9894  377.189   32.774   0.0000   0.0000  377.189   32.774  ?   ?   179.395   7.9894 0.000000 7.989397 
1 1 1  -13  -21   26 o  143.044   7.8961  241.001   25.793   0.0000   0.0000  241.001   25.793  ?   ?   143.044   7.8961 0.000000 7.896123 
1 1 1  -13  -21   27 o  161.947   7.8568  310.385   29.082   0.0000   0.0000  310.385   29.082  ?   ?   161.947   7.8568 0.000000 7.856762 
1 1 1  -13  -21   28 o   90.626   7.9160   98.305   16.281   0.0000   0.0000   98.305   16.281  ?   ?    90.626   7.9160 0.000000 7.915988 
1 1 1  -13  -21   29 o   94.654   17.107  125.802   35.754   0.0000   0.0000  125.802   35.754  ?   ?    94.654   17.107 0.000000 17.10657 
1 1 1  -13  -21   30 o   67.390   8.2217   55.688   12.439   0.0000   0.0000   55.688   12.439  ?   ?    67.390   8.2217 0.000000 8.221712 
1 1 1  -13  -21   31 o   92.060   8.0276  103.952   16.772   0.0000   0.0000  103.952   16.772  ?   ?    92.060   8.0276 0.000000 8.027648 
1 1 1  -13  -21   32 o   29.684   10.886   10.401   9.6954   0.0000   0.0000   10.401   9.6954  ?   ?    29.684   10.886 0.000000 10.88649 
1 1 1  -13  -21   33 o   82.927   9.5364   89.280   17.800   0.0000   0.0000   89.280   17.800  ?   ?    82.927   9.5364 0.000000 9.536428 
1 1 1  -13  -21   34 o   18.034   8.2283  -3.1943   7.5455   0.0000   0.0000  -3.1943   7.5455  ?   ?    18.034   8.2283 0.000000 8.228327 
1 1 1  -13  -21   35 o   56.187   10.358   43.431   12.850   0.0000   0.0000   43.431   12.850  ?   ?    56.187   10.358 0.000000 10.35804 
1 1 1  -13  -21   36 o   45.908   12.028   32.141   12.808   0.0000   0.0000   32.141   12.808  ?   ?    45.908   12.028 0.000000 12.02815 
1 1 1  -13  -21   37 o   30.752   11.631   13.811   11.234   0.0000   0.0000   13.811   11.234  ?   ?    30.752   11.631 0.000000 11.63138 
1 1 1  -13  -21   38 o   36.395   16.477   26.933   29.530   0.0000   0.0000   26.933   29.530  ?   ?    36.395   16.477 0.000000 16.47689 
1 1 1  -13  -20    1 o  414.700   10.764  1977.14  102.246   0.0000   0.0000  1977.14  102.246  ?   ?   414.700   10.764 0.000000 10.76420 
1 1 1  -13  -20    2 o  186.232   7.3859  398.634   31.470   0.0000   0.0000  398.634   31.470  ?   ?   186.232   7.3859 0.000000 7.385933 
1 1 1  -13  -20    3 o  231.696   7.7788  616.909   41.259   0.0000   0.0000  616.909   41.259  ?   ?   231.696   7.7788 0.000000 7.778811 
1 1 1  -13  -20    4 o  317.427   9.3322  1158.62   67.835   0.0000   0.0000  1158.62   67.835  ?   ?   317.427   9.3322 0.000000 9.332212 
1 1 1  -13  -20    5 o  412.504   15.899  1968.11  150.070   0.0000   0.0000  1968.11  150.070  ?   ?   412.504   15.899 0.000000 15.89943 
1 1 1  -13  -20    6 o  583.653   20.725  3966.38  276.862   0.0000   0.0000  3966.38  276.862  ?   ?   583.653   20.725 0.000000 20.72527 
1 1 1  -13  -20    7 o  449.425   11.362  2328.10  116.964   0.0000   0.0000  2328.10  116.964  ?   ?   449.425   11.362 0.000000 11.36170 
1 1 1  -13  -20    8 o  219.689   7.6578  555.277   38.508   0.0000   0.0000  555.277   38.508  ?   ?   219.689   7.6578 0.000000 7.657819 
1 1 1  -13  -20    9 o  185.693   7.4183  396.930   31.515   0.0000   0.0000  396.930   31.515  ?   ?   185.693   7.4183 0.000000 7.418279 
1 1 1  -13  -20   10 o  104.471   7.0352  126.005   16.751   0.0000   0.0000  126.005   16.751  ?   ?   104.471   7.0352 0.000000 7.035225 
1 1 1  -13  -20   11 o  150.953   9.2065  263.506   31.708   0.0000   0.0000  263.506   31.708  ?   ?   150.953   9.2065 0.000000 9.206467 
1 1 1  -13  -20   12 o  142.938   9.1038  236.458   29.676   0.0000   0.0000  236.458   29.676  ?   ?   142.938   9.1038 0.000000 9.103832 
1 1 1  -13  -20   13 o  351.763   9.7462  1429.58   78.518   0.0000   0.0000  1429.58   78.518  ?   ?   351.763   9.7462 0.000000 9.746209 
1 1 1  -13  -20   14 o  222.880   7.6646  572.856   39.103   0.0000   0.0000  572.856   39.103  ?   ?   222.880   7.6646 0.000000 7.664579 
1 1 1  -13  -20   15 o  353.646   9.9773  1448.02   80.806   0.0000   0.0000  1448.02   80.806  ?   ?   353.646   9.9773 0.000000 9.977276 
1 1 1  -13  -20   16 o  310.015   9.0237  1112.06   64.063   0.0000   0.0000  1112.06   64.063  ?   ?   310.015   9.0237 0.000000 9.023721 
1 1 1  -13  -20   17 o  133.177   11.456  207.895   34.635   0.0000   0.0000  207.895   34.635  ?   ?   133.177   11.456 0.000000 11.45574 
1 1 1  -13  -20   18 o  108.767   11.863  139.635   29.101   0.0000   0.0000  139.635   29.101  ?   ?   108.767   11.863 0.000000 11.86333 
1 1 1  -13  -20   19 o   99.763   12.381  118.237   27.708   0.0000   0.0000  118.237   27.708  ?   ?    99.763   12.381 0.000000 12.38073 
1 1 1  -13  -20   20 o   49.487   9.0356   29.284   9.8731   0.0000   0.0000   29.284   9.8731  ?   ?    49.487   9.0356 0.000000 9.035613 
1 1 1  -13  -20   21 o   47.220   10.841   27.076   11.487   0.0000   0.0000   27.076   11.487  ?   ?    47.220   10.841 0.000000 10.84132 
1 1 1  -13  -20   22 o  122.761   9.2148  176.455   25.743   0.0000   0.0000  176.455   25.743  ?   ?   122.761   9.2148 0.000000 9.214843 
1 1 1  -13  -20   23 o  150.459   9.7036  265.729   33.291   0.0000   0.0000  265.729   33.291  ?   ?   150.459   9.7036 0.000000 9.703554 
1 1 1  -13  -20   24 o  226.545   10.775  605.887   55.798   0.0000   0.0000  605.887   55.798  ?   ?   226.545   10.775 0.000000 10.77490 
1 1 1  -13  -20   25 o  113.837   7.7202  151.731   20.028   0.0000   0.0000  151.731   20.028  ?   ?   113.837   7.7202 0.000000 7.720243 
1 1 1  -13  -20   26 o  113.281   7.8980  150.959   20.382   0.0000   0.0000  150.959   20.382  ?   ?   113.281   7.8980 0.000000 7.897987 
1 1 1  -13  -20   27 o   75.827   8.9231   68.989   15.215   0.0000   0.0000   68.989   15.215  ?   ?    75.827   8.9231 0.000000 8.923114 
1 1 1  -13  -20   28 o   37.971   11.745   17.916   11.262   0.0000   0.0000   17.916   11.262  ?   ?    37.971   11.745 0.000000 11.74522 
1 1 1  -13  -20   29 o   33.002   10.408   13.362   8.7981   0.0000   0.0000   13.362   8.7981  ?   ?    33.002   10.408 0.000000 10.40761 
1 1 1  -13  -20   30 o   90.313   17.079  115.866   34.065   0.0000   0.0000  115.866   34.065  ?   ?    90.313   17.079 0.000000 17.07901 
1 1 1  -13  -20   31 o   69.301   8.9098   59.701   13.828   0.0000   0.0000   59.701   13.828  ?   ?    69.301   8.9098 0.000000 8.909753 
1 1 1  -13  -20   32 o   48.531   9.9480   30.652   10.695   0.0000   0.0000   30.652   10.695  ?   ?    48.531   9.9480 0.000000 9.947968 
1 1 1  -13  -20   33 o   31.499   11.126   12.576   10.016   0.0000   0.0000   12.576   10.016  ?   ?    31.499   11.126 0.000000 11.12599 
1 1 1  -13  -20   34 o  104.687   9.4670  142.273   22.474   0.0000   0.0000  142.273   22.474  ?   ?   104.687   9.4670 0.000000 9.466963 
1 1 1  -13  -20   35 o   45.139   10.751   28.370   10.965   0.0000   0.0000   28.370   10.965  ?   ?    45.139   10.751 0.000000 10.75072 
1 1 1  -13  -20   36 o   24.406   10.525   3.2614   10.713   0.0000   0.0000   3.2614   10.713  ?   ?    24.406   10.525 0.000000 10.52534 
1 1 1  -13  -20   37 o   27.072   11.055   8.2214   10.855   0.0000   0.0000   8.2214   10.855  ?   ?    27.072   11.055 0.000000 11.05491 
1 1 1  -13  -20   38 o   15.864   7.7015 -11.5533   8.7909   0.0000   0.0000 -11.5533   8.7909  ?   ?    15.864   7.7015 0.000000 7.701510 
1 1 1  -13  -19    1 o  180.963   7.1329  376.262   29.533   0.0000   0.0000  376.262   29.533  ?   ?   180.963   7.1329 0.000000 7.132866 
1 1 1  -13  -19    2 o  366.544   9.9976  1543.89   83.929   0.0000   0.0000  1543.89   83.929  ?   ?   366.544   9.9976 0.000000 9.997562 
1 1 1  -13  -19    3 o  287.670   8.7215  950.819   57.449   0.0000   0.0000  950.819   57.449  ?   ?   287.670   8.7215 0.000000 8.721473 
1 1 1  -13  -19    4 o  201.158   7.3939  464.987   34.039   0.0000   0.0000  464.987   34.039  ?   ?   201.158   7.3939 0.000000 7.393949 
1 1 1  -13  -19    5 o  202.925   7.3017  473.222   33.912   0.0000   0.0000  473.222   33.912  ?   ?   202.925   7.3017 0.000000 7.301671 
1 1 1  -13  -19    6 o  423.595   16.178  2074.67  156.811   0.0000   0.0000  2074.67  156.811  ?   ?   423.595   16.178 0.000000 16.17802 
1 1 1  -13  -19    7 o   61.718   14.360   45.703   19.934   0.0000   0.0000   45.703   19.934  ?   ?    61.718   14.360 0.000000 14.36015 
1 1 1  -13  -19    8 o  536.342   13.793  3322.35  169.447   0.0000   0.0000  3322.35  169.447  ?   ?   536.342   13.793 0.000000 13.79278 
1 1 1  -13  -19    9 o  427.797   11.226  2110.19  109.998   0.0000   0.0000  2110.19  109.998  ?   ?   427.797   11.226 0.000000 11.22599 
1 1 1  -13  -19   10 o  452.075   11.657  2359.26  120.707   0.0000   0.0000  2359.26  120.707  ?   ?   452.075   11.657 0.000000 11.65698 
1 1 1  -13  -19   11 o   63.562   8.3094   47.262   11.818   0.0000   0.0000   47.262   11.818  ?   ?    63.562   8.3094 0.000000 8.309440 
1 1 1  -13  -19   12 o  213.828   10.178  528.544   49.749   0.0000   0.0000  528.544   49.749  ?   ?   213.828   10.178 0.000000 10.17808 
1 1 1  -13  -19   13 o   79.428   9.5826   73.800   17.096   0.0000   0.0000   73.800   17.096  ?   ?    79.428   9.5826 0.000000 9.582568 
1 1 1  -13  -19   14 o   90.329   7.0200   94.431   14.423   0.0000   0.0000   94.431   14.423  ?   ?    90.329   7.0200 0.000000 7.019968 
1 1 1  -13  -19   15 o  204.973   7.5841  484.542   35.576   0.0000   0.0000  484.542   35.576  ?   ?   204.973   7.5841 0.000000 7.584100 
1 1 1  -13  -19   16 o  239.746   7.9148  663.449   43.441   0.0000   0.0000  663.449   43.441  ?   ?   239.746   7.9148 0.000000 7.914791 
1 1 1  -13  -19   17 f   46.715   9.1368   26.090   9.4340   0.0000   0.0000   26.090   9.4340  ?   ?    46.715   9.1368 0.000000 9.136829 
1 1 1  -13  -19   18 o  186.452   7.3939  401.710   31.541   0.0000   0.0000  401.710   31.541  ?   ?   186.452   7.3939 0.000000 7.393902 
1 1 1  -13  -19   19 o  204.922   7.6287  485.693   35.775   0.0000   0.0000  485.693   35.775  ?   ?   204.922   7.6287 0.000000 7.628746 
1 1 1  -13  -19   21 o  177.874   7.2210  366.193   29.384   0.0000   0.0000  366.193   29.384  ?   ?   177.874   7.2210 0.000000 7.220955 
1 1 1  -13  -19   22 o   64.020   8.2343   48.281   11.805   0.0000   0.0000   48.281   11.805  ?   ?    64.020   8.2343 0.000000 8.234304 
1 1 1  -13  -19   23 o  183.568   7.7507  391.460   32.543   0.0000   0.0000  391.460   32.543  ?   ?   183.568   7.7507 0.000000 7.750726 
1 1 1  -13  -19   24 o  117.351   9.7697  162.163   26.044   0.0000   0.0000  162.163   26.044  ?   ?   117.351   9.7697 0.000000 9.769721 
1 1 1  -13  -19   25 o   97.183   10.238  112.300   22.466   0.0000   0.0000  112.300   22.466  ?   ?    97.183   10.238 0.000000 10.23755 
1 1 1  -13  -19   26 o  166.741   7.4293  324.706   28.327   0.0000   0.0000  324.706   28.327  ?   ?   166.741   7.4293 0.000000 7.429346 
1 1 1  -13  -19   27 f  119.206   7.5592  167.046   20.551   0.0000   0.0000  167.046   20.551  ?   ?   119.206   7.5592 0.000000 7.559238 
1 1 1  -13  -19   28 o   89.391   8.3725   95.380   16.958   0.0000   0.0000   95.380   16.958  ?   ?    89.391   8.3725 0.000000 8.372499 
1 1 1  -13  -19   29 o   94.997   8.1732  108.092   17.626   0.0000   0.0000  108.092   17.626  ?   ?    94.997   8.1732 0.000000 8.173223 
1 1 1  -13  -19   30 f   33.322   11.015   13.523   9.7818   0.0000   0.0000   13.523   9.7818  ?   ?    33.322   11.015 0.000000 11.01485 
1 1 1  -13  -19   31 o   43.923   17.529   23.406   26.605   0.0000   0.0000   23.406   26.605  ?   ?    43.923   17.529 0.000000 17.52884 
1 1 1  -13  -19   32 o   38.273   11.027   19.339   10.201   0.0000   0.0000   19.339   10.201  ?   ?    38.273   11.027 0.000000 11.02681 
1 1 1  -13  -19   33 o   63.063   9.1811   50.664   12.884   0.0000   0.0000   50.664   12.884  ?   ?    63.063   9.1811 0.000000 9.181146 
1 1 1  -13  -19   34 o   14.403   6.9539  -9.7234   6.9207   0.0000   0.0000  -9.7234   6.9207  ?   ?    14.403   6.9539 0.000000 6.953873 
1 1 1  -13  -19   35 o   29.932   10.920   11.240   9.7363   0.0000   0.0000   11.240   9.7363  ?   ?    29.932   10.920 0.000000 10.92022 
1 1 1  -13  -19   36 o   28.240   10.870   9.4657   9.9226   0.0000   0.0000   9.4657   9.9226  ?   ?    28.240   10.870 0.000000 10.86990 
1 1 1  -13  -19   37 o   18.021   8.5105  -7.1606   9.2174   0.0000   0.0000  -7.1606   9.2174  ?   ?    18.021   8.5105 0.000000 8.510507 
1 1 1  -13  -19   38 o   29.194   11.443   11.299   11.152   0.0000   0.0000   11.299   11.152  ?   ?    29.194   11.443 0.000000 11.44304 
1 1 1  -13  -18    1 o  231.316   7.8556  614.555   41.596   0.0000   0.0000  614.555   41.596  ?   ?   231.316   7.8556 0.000000 7.855618 
1 1 1  -13  -18    2 o  282.446   8.4931  916.228   54.929   0.0000   0.0000  916.228   54.929  ?   ?   282.446   8.4931 0.000000 8.493055 
1 1 1  -13  -18    3 o  361.598   10.081  1502.37   83.483   0.0000   0.0000  1502.37   83.483  ?   ?   361.598   10.081 0.000000 10.08089 
1 1 1  -13  -18    4 o  375.850   10.299  1623.48   88.658   0.0000   0.0000  1623.48   88.658  ?   ?   375.850   10.299 0.000000 10.29939 
1 1 1  -13  -18    5 o  567.020   13.874  3699.42  180.346   0.0000   0.0000  3699.42  180.346  ?   ?   567.020   13.874 0.000000 13.87427 
1 1 1  -13  -18    6 o  383.608   10.250  1691.97   90.058   0.0000   0.0000  1691.97   90.058  ?   ?   383.608   10.250 0.000000 10.25003 
1 1 1  -13  -18    7 o  620.859   21.752  4478.99  309.121   0.0000   0.0000  4478.99  309.121  ?   ?   620.859   21.752 0.000000 21.75241 
1 1 1  -13  -18    8 o  298.786   13.153  1030.68   89.874   0.0000   0.0000  1030.68   89.874  ?   ?   298.786   13.153 0.000000 13.15349 
1 1 1  -13  -18    9 o  358.373   10.147  1478.68   83.275   0.0000   0.0000  1478.68   83.275  ?   ?   358.373   10.147 0.000000 10.14655 
1 1 1  -13  -18   10 o   75.238   7.4855   65.673   12.740   0.0000   0.0000   65.673   12.740  ?   ?    75.238   7.4855 0.000000 7.485535 
1 1 1  -13  -18   11 o  125.763   6.9959  182.268   20.090   0.0000   0.0000  182.268   20.090  ?   ?   125.763   6.9959 0.000000 6.995918 
1 1 1  -13  -18   12 o  144.807   6.9834  241.537   23.114   0.0000   0.0000  241.537   23.114  ?   ?   144.807   6.9834 0.000000 6.983368 
1 1 1  -13  -18   13 o  323.296   12.710  1211.63   94.013   0.0000   0.0000  1211.63   94.013  ?   ?   323.296   12.710 0.000000 12.70971 
1 1 1  -13  -18   14 o  136.900   8.8776  216.870   27.711   0.0000   0.0000  216.870   27.711  ?   ?   136.900   8.8776 0.000000 8.877550 
1 1 1  -13  -18   15 o  361.996   10.194  1515.04   84.511   0.0000   0.0000  1515.04   84.511  ?   ?   361.996   10.194 0.000000 10.19397 
1 1 1  -13  -18   16 o  152.834   7.1033  269.453   24.819   0.0000   0.0000  269.453   24.819  ?   ?   152.834   7.1033 0.000000 7.103319 
1 1 1  -13  -18   17 o  240.547   8.0003  668.084   44.056   0.0000   0.0000  668.084   44.056  ?   ?   240.547   8.0003 0.000000 8.000318 
1 1 1  -13  -18   18 o   49.055   8.7766   28.636   9.5073   0.0000   0.0000   28.636   9.5073  ?   ?    49.055   8.7766 0.000000 8.776591 
1 1 1  -13  -18   20 o  310.326   13.977  1134.81   99.179   0.0000   0.0000  1134.81   99.179  ?   ?   310.326   13.977 0.000000 13.97709 
1 1 1  -13  -18   21 o  202.535   12.029  481.663   55.601   0.0000   0.0000  481.663   55.601  ?   ?   202.535   12.029 0.000000 12.02942 
1 1 1  -13  -18   22 o  304.618   9.0393  1078.42   63.054   0.0000   0.0000  1078.42   63.054  ?   ?   304.618   9.0393 0.000000 9.039323 
1 1 1  -13  -18   23 o   23.740   9.2232   4.1555   7.1933   0.0000   0.0000   4.1555   7.1933  ?   ?    23.740   9.2232 0.000000 9.223229 
1 1 1  -13  -18   24 o   80.547   8.6367   76.306   15.699   0.0000   0.0000   76.306   15.699  ?   ?    80.547   8.6367 0.000000 8.636745 
1 1 1  -13  -18   25 o  176.352   9.7460  365.317   39.248   0.0000   0.0000  365.317   39.248  ?   ?   176.352   9.7460 0.000000 9.745996 
1 1 1  -13  -18   26 o  270.567   11.711  872.307   72.464   0.0000   0.0000  872.307   72.464  ?   ?   270.567   11.711 0.000000 11.71052 
1 1 1  -13  -18   27 o  124.810   7.5161  182.593   21.405   0.0000   0.0000  182.593   21.405  ?   ?   124.810   7.5161 0.000000 7.516088 
1 1 1  -13  -18   28 o   45.878   11.921   26.503   12.649   0.0000   0.0000   26.503   12.649  ?   ?    45.878   11.921 0.000000 11.92054 
1 1 1  -13  -18   29 o   79.092   8.7413   75.342   15.585   0.0000   0.0000   75.342   15.585  ?   ?    79.092   8.7413 0.000000 8.741343 
1 1 1  -13  -18   30 o   73.947   8.0203   65.868   13.378   0.0000   0.0000   65.868   13.378  ?   ?    73.947   8.0203 0.000000 8.020280 
1 1 1  -13  -18   31 o   21.172   9.0916   0.3489   7.9284   0.0000   0.0000   0.3489   7.9284  ?   ?    21.172   9.0916 0.000000 9.091564 
1 1 1  -13  -18   32 o   96.203   18.453  139.212   39.217   0.0000   0.0000  139.212   39.217  ?   ?    96.203   18.453 0.000000 18.45312 
1 1 1  -13  -18   33 o   67.641   8.9897   57.592   13.595   0.0000   0.0000   57.592   13.595  ?   ?    67.641   8.9897 0.000000 8.989664 
1 1 1  -13  -18   34 o   47.414   9.9737   29.678   10.497   0.0000   0.0000   29.678   10.497  ?   ?    47.414   9.9737 0.000000 9.973713 
1 1 1  -13  -18   35 o   42.808   11.426   25.600   11.422   0.0000   0.0000   25.600   11.422  ?   ?    42.808   11.426 0.000000 11.42570 
1 1 1  -13  -18   36 o   19.145   8.5887  -1.7453   7.8174   0.0000   0.0000  -1.7453   7.8174  ?   ?    19.145   8.5887 0.000000 8.588740 
1 1 1  -13  -18   37 o   35.737   12.052   18.951   11.702   0.0000   0.0000   18.951   11.702  ?   ?    35.737   12.052 0.000000 12.05250 
1 1 1  -13  -18   38 o   31.659   11.583   14.394   10.966   0.0000   0.0000   14.394   10.966  ?   ?    31.659   11.583 0.000000 11.58337 
1 1 1  -13  -17    1 o  549.037   19.043  3474.69  239.321   0.0000   0.0000  3474.69  239.321  ?   ?   549.037   19.043 0.000000 19.04308 
1 1 1  -13  -17    2 o  722.808   17.003  6011.06  281.747   0.0000   0.0000  6011.06  281.747  ?   ?   722.808   17.003 0.000000 17.00344 
1 1 1  -13  -17    3 o  347.253   9.7074  1385.08   77.201   0.0000   0.0000  1385.08   77.201  ?   ?   347.253   9.7074 0.000000 9.707401 
1 1 1  -13  -17    4 o  559.332   13.868  3596.55  177.818   0.0000   0.0000  3596.55  177.818  ?   ?   559.332   13.868 0.000000 13.86774 
1 1 1  -13  -17    5 o  704.732   16.630  5719.21  268.669   0.0000   0.0000  5719.21  268.669  ?   ?   704.732   16.630 0.000000 16.63008 
1 1 1  -13  -17    6 o  362.180   10.128  1507.66   84.010   0.0000   0.0000  1507.66   84.010  ?   ?   362.180   10.128 0.000000 10.12826 
1 1 1  -13  -17    7 o  502.467   12.368  2903.63  142.468   0.0000   0.0000  2903.63  142.468  ?   ?   502.467   12.368 0.000000 12.36833 
1 1 1  -13  -17    8 o  327.171   13.776  1235.09  103.089   0.0000   0.0000  1235.09  103.089  ?   ?   327.171   13.776 0.000000 13.77559 
1 1 1  -13  -17    9 o  605.936   21.355  4271.88  296.167   0.0000   0.0000  4271.88  296.167  ?   ?   605.936   21.355 0.000000 21.35455 
1 1 1  -13  -17   10 o  171.718   7.1425  339.181   28.055   0.0000   0.0000  339.181   28.055  ?   ?   171.718   7.1425 0.000000 7.142529 
1 1 1  -13  -17   11 o  293.207   8.8610  989.499   59.492   0.0000   0.0000  989.499   59.492  ?   ?   293.207   8.8610 0.000000 8.861009 
1 1 1  -13  -17   12 o  333.343   9.3581  1279.97   71.441   0.0000   0.0000  1279.97   71.441  ?   ?   333.343   9.3581 0.000000 9.358143 
1 1 1  -13  -17   13 o  274.998   8.3050  870.851   52.297   0.0000   0.0000  870.851   52.297  ?   ?   274.998   8.3050 0.000000 8.305050 
1 1 1  -13  -17   14 o  263.348   11.197  802.498   67.441   0.0000   0.0000  802.498   67.441  ?   ?   263.348   11.197 0.000000 11.19661 
1 1 1  -13  -17   15 o   72.705   9.9256   62.106   16.112   0.0000   0.0000   62.106   16.112  ?   ?    72.705   9.9256 0.000000 9.925555 
1 1 1  -13  -17   16 o  498.067   12.718  2880.74  145.093   0.0000   0.0000  2880.74  145.093  ?   ?   498.067   12.718 0.000000 12.71792 
1 1 1  -13  -17   17 o   35.049   10.618   14.305   9.2660   0.0000   0.0000   14.305   9.2660  ?   ?    35.049   10.618 0.000000 10.61833 
1 1 1  -13  -17   19 o  230.905   7.9083  616.140   41.800   0.0000   0.0000  616.140   41.800  ?   ?   230.905   7.9083 0.000000 7.908267 
1 1 1  -13  -17   20 o   73.165   7.1544   62.326   11.847   0.0000   0.0000   62.326   11.847  ?   ?    73.165   7.1544 0.000000 7.154435 
1 1 1  -13  -17   21 o  101.348   12.373  121.844   28.151   0.0000   0.0000  121.844   28.151  ?   ?   101.348   12.373 0.000000 12.37266 
1 1 1  -13  -17   22 o   78.530   14.048   74.747   24.362   0.0000   0.0000   74.747   24.362  ?   ?    78.530   14.048 0.000000 14.04813 
1 1 1  -13  -17   23 o  122.486   6.9365  173.870   19.398   0.0000   0.0000  173.870   19.398  ?   ?   122.486   6.9365 0.000000 6.936515 
1 1 1  -13  -17   24 f   80.991   7.2550   76.519   13.328   0.0000   0.0000   76.519   13.328  ?   ?    80.991   7.2550 0.000000 7.254980 
1 1 1  -13  -17   25 o   67.251   8.9844   53.596   13.505   0.0000   0.0000   53.596   13.505  ?   ?    67.251   8.9844 0.000000 8.984379 
1 1 1  -13  -17   26 o  104.089   9.5237  128.000   22.474   0.0000   0.0000  128.000   22.474  ?   ?   104.089   9.5237 0.000000 9.523734 
1 1 1  -13  -17   27 o  171.772   9.7059  348.917   38.064   0.0000   0.0000  348.917   38.064  ?   ?   171.772   9.7059 0.000000 9.705922 
1 1 1  -13  -17   28 o   55.267   10.294   37.451   12.563   0.0000   0.0000   37.451   12.563  ?   ?    55.267   10.294 0.000000 10.29442 
1 1 1  -13  -17   29 o   71.983   9.1581   62.612   14.771   0.0000   0.0000   62.612   14.771  ?   ?    71.983   9.1581 0.000000 9.158086 
1 1 1  -13  -17   30 o   91.380   17.057  113.592   34.418   0.0000   0.0000  113.592   34.418  ?   ?    91.380   17.057 0.000000 17.05707 
1 1 1  -13  -17   31 f   90.147   7.8698   97.730   16.101   0.0000   0.0000   97.730   16.101  ?   ?    90.147   7.8698 0.000000 7.869849 
1 1 1  -13  -17   32 o  106.832   7.7073  137.715   18.749   0.0000   0.0000  137.715   18.749  ?   ?   106.832   7.7073 0.000000 7.707283 
1 1 1  -13  -17   33 f   49.422   18.502   37.533   28.266   0.0000   0.0000   37.533   28.266  ?   ?    49.422   18.502 0.000000 18.50190 
1 1 1  -13  -17   34 o   37.608   10.985   18.996   10.061   0.0000   0.0000   18.996   10.061  ?   ?    37.608   10.985 0.000000 10.98506 
1 1 1  -13  -17   35 o   29.395   10.699   10.447   9.3372   0.0000   0.0000   10.447   9.3372  ?   ?    29.395   10.699 0.000000 10.69864 
1 1 1  -13  -17   36 o   48.895   11.213   33.180   12.301   0.0000   0.0000   33.180   12.301  ?   ?    48.895   11.213 0.000000 11.21347 
1 1 1  -13  -17   37 o   34.021   11.666   16.439   10.968   0.0000   0.0000   16.439   10.968  ?   ?    34.021   11.666 0.000000 11.66551 
1 1 1  -13  -17   39 o   42.214   12.046   27.321   12.231   0.0000   0.0000   27.321   12.231  ?   ?    42.214   12.046 0.000000 12.04642 
1 1 1  -13  -16    2 f  967.292   31.844 10861.32  705.176   0.0000   0.0000 10861.32  705.176  ?   ?   967.292   31.844 0.000000 31.84442 
1 1 1  -13  -16    3 o   47.303   8.8085   26.501   9.2005   0.0000   0.0000   26.501   9.2005  ?   ?    47.303   8.8085 0.000000 8.808531 
1 1 1  -13  -16    4 o  556.795   13.353  3561.97  170.443   0.0000   0.0000  3561.97  170.443  ?   ?   556.795   13.353 0.000000 13.35321 
1 1 1  -13  -16    5 o  194.697   7.3936  435.473   32.940   0.0000   0.0000  435.473   32.940  ?   ?   194.697   7.3936 0.000000 7.393632 
1 1 1  -13  -16    6 o  599.069   14.032  4126.77  192.708   0.0000   0.0000  4126.77  192.708  ?   ?   599.069   14.032 0.000000 14.03216 
1 1 1  -13  -16    7 o  288.483   8.5125  956.023   56.234   0.0000   0.0000  956.023   56.234  ?   ?   288.483   8.5125 0.000000 8.512525 
1 1 1  -13  -16    8 o  414.394   10.870  1974.71  103.171   0.0000   0.0000  1974.71  103.171  ?   ?   414.394   10.870 0.000000 10.86975 
1 1 1  -13  -16    9 o  325.282   13.766  1220.89  102.423   0.0000   0.0000  1220.89  102.423  ?   ?   325.282   13.766 0.000000 13.76645 
1 1 1  -13  -16   10 o  596.946   21.099  4145.29  288.274   0.0000   0.0000  4145.29  288.274  ?   ?   596.946   21.099 0.000000 21.09864 
1 1 1  -13  -16   11 o  452.893   11.606  2364.02  120.401   0.0000   0.0000  2364.02  120.401  ?   ?   452.893   11.606 0.000000 11.60626 
1 1 1  -13  -16   12 o  421.735   11.082  2050.62  107.048   0.0000   0.0000  2050.62  107.048  ?   ?   421.735   11.082 0.000000 11.08199 
1 1 1  -13  -16   13 o  175.376   7.1894  354.016   28.843   0.0000   0.0000  354.016   28.843  ?   ?   175.376   7.1894 0.000000 7.189400 
1 1 1  -13  -16   14 o  346.434   9.6447  1383.84   76.522   0.0000   0.0000  1383.84   76.522  ?   ?   346.434   9.6447 0.000000 9.644734 
1 1 1  -13  -16   15 o  516.568   18.211  3126.50  215.319   0.0000   0.0000  3126.50  215.319  ?   ?   516.568   18.211 0.000000 18.21111 
1 1 1  -13  -16   16 o  254.357   11.034  749.331   64.185   0.0000   0.0000  749.331   64.185  ?   ?   254.357   11.034 0.000000 11.03387 
1 1 1  -13  -16   17 o  204.115   11.694  484.252   54.490   0.0000   0.0000  484.252   54.490  ?   ?   204.115   11.694 0.000000 11.69409 
1 1 1  -13  -16   18 o  172.621   7.2428  343.784   28.598   0.0000   0.0000  343.784   28.598  ?   ?   172.621   7.2428 0.000000 7.242802 
1 1 1  -13  -16   19 o  172.632   7.1528  343.975   28.246   0.0000   0.0000  343.975   28.246  ?   ?   172.632   7.1528 0.000000 7.152827 
1 1 1  -13  -16   20 o  181.776   7.2358  381.626   30.092   0.0000   0.0000  381.626   30.092  ?   ?   181.776   7.2358 0.000000 7.235840 
1 1 1  -13  -16   21 o   78.386   7.3265   71.515   13.013   0.0000   0.0000   71.515   13.013  ?   ?    78.386   7.3265 0.000000 7.326505 
1 1 1  -13  -16   22 o  121.363   11.957  173.723   32.836   0.0000   0.0000  173.723   32.836  ?   ?   121.363   11.957 0.000000 11.95739 
1 1 1  -13  -16   23 o  293.191   13.803  1016.12   92.515   0.0000   0.0000  1016.12   92.515  ?   ?   293.191   13.803 0.000000 13.80327 
1 1 1  -13  -16   24 o  135.267   7.0462  212.086   21.775   0.0000   0.0000  212.086   21.775  ?   ?   135.267   7.0462 0.000000 7.046231 
1 1 1  -13  -16   25 f   38.377   10.061   17.838   8.9582   0.0000   0.0000   17.838   8.9582  ?   ?    38.377   10.061 0.000000 10.06130 
1 1 1  -13  -16   26 o  139.350   7.3468  225.937   23.387   0.0000   0.0000  225.937   23.387  ?   ?   139.350   7.3468 0.000000 7.346825 
1 1 1  -13  -16   27 o   36.198   12.520   14.444   12.644   0.0000   0.0000   14.444   12.644  ?   ?    36.198   12.520 0.000000 12.52013 
1 1 1  -13  -16   28 o   76.109   8.4357   68.780   14.471   0.0000   0.0000   68.780   14.471  ?   ?    76.109   8.4357 0.000000 8.435711 
1 1 1  -13  -16   29 o  214.807   8.0518  544.398   39.580   0.0000   0.0000  544.398   39.580  ?   ?   214.807   8.0518 0.000000 8.051815 
1 1 1  -13  -16   30 o  105.404   7.8465  132.079   18.824   0.0000   0.0000  132.079   18.824  ?   ?   105.404   7.8465 0.000000 7.846497 
1 1 1  -13  -16   31 o   45.925   10.932   26.933   11.343   0.0000   0.0000   26.933   11.343  ?   ?    45.925   10.932 0.000000 10.93249 
1 1 1  -13  -16   32 o   28.071   9.9890   8.7783   8.0863   0.0000   0.0000   8.7783   8.0863  ?   ?    28.071   9.9890 0.000000 9.988974 
1 1 1  -13  -16   33 o   72.037   18.826   80.894   31.428   0.0000   0.0000   80.894   31.428  ?   ?    72.037   18.826 0.000000 18.82559 
1 1 1  -13  -16   34 o   55.744   18.945   51.926   28.916   0.0000   0.0000   51.926   28.916  ?   ?    55.744   18.945 0.000000 18.94488 
1 1 1  -13  -16   35 o   17.058   7.8452  -4.1356   7.0437   0.0000   0.0000  -4.1356   7.0437  ?   ?    17.058   7.8452 0.000000 7.845189 
1 1 1  -13  -16   36 o   42.895   11.328   25.527   11.302   0.0000   0.0000   25.527   11.302  ?   ?    42.895   11.328 0.000000 11.32784 
1 1 1  -13  -16   38 o   44.461   11.880   29.328   12.339   0.0000   0.0000   29.328   12.339  ?   ?    44.461   11.880 0.000000 11.87974 
1 1 1  -13  -16   39 o   29.642   11.509   11.320   11.194   0.0000   0.0000   11.320   11.194  ?   ?    29.642   11.509 0.000000 11.50868 
1 1 1  -13  -15    1 o  830.068   27.577  7966.16  524.039  7966.16  524.039   0.0000   0.0000  830.068   27.577  ?   ?  0.000000 27.57744 
1 1 1  -13  -15    3 o  450.333   16.227  2334.29  167.251   0.0000   0.0000  2334.29  167.251  ?   ?   450.333   16.227 0.000000 16.22730 
1 1 1  -13  -15    4 o  312.582   8.9333  1121.92   63.949   0.0000   0.0000  1121.92   63.949  ?   ?   312.582   8.9333 0.000000 8.933332 
1 1 1  -13  -15    5 o  634.031   15.374  4621.79  223.452   0.0000   0.0000  4621.79  223.452  ?   ?   634.031   15.374 0.000000 15.37357 
1 1 1  -13  -15    6 o  131.166   6.9012  197.883   20.678   0.0000   0.0000  197.883   20.678  ?   ?   131.166   6.9012 0.000000 6.901217 
1 1 1  -13  -15    7 o  700.590   16.275  5649.88  261.388   0.0000   0.0000  5649.88  261.388  ?   ?   700.590   16.275 0.000000 16.27505 
1 1 1  -13  -15    8 o  337.912   9.3927  1311.96   72.690   0.0000   0.0000  1311.96   72.690  ?   ?   337.912   9.3927 0.000000 9.392720 
1 1 1  -13  -15    9 o  160.382   6.9983  295.712   25.668   0.0000   0.0000  295.712   25.668  ?   ?   160.382   6.9983 0.000000 6.998252 
1 1 1  -13  -15   10 o  566.609   20.188  3724.23  261.808   0.0000   0.0000  3724.23  261.808  ?   ?   566.609   20.188 0.000000 20.18809 
1 1 1  -13  -15   11 o  157.752   11.107  287.760   39.910   0.0000   0.0000  287.760   39.910  ?   ?   157.752   11.107 0.000000 11.10701 
1 1 1  -13  -15   12 o  282.493   8.6088  918.090   55.685   0.0000   0.0000  918.090   55.685  ?   ?   282.493   8.6088 0.000000 8.608754 
1 1 1  -13  -15   13 o   53.673   9.1288   34.056   10.830   0.0000   0.0000   34.056   10.830  ?   ?    53.673   9.1288 0.000000 9.128763 
1 1 1  -13  -15   14 o  289.545   8.8268  965.616   58.521   0.0000   0.0000  965.616   58.521  ?   ?   289.545   8.8268 0.000000 8.826811 
1 1 1  -13  -15   15 o  488.537   12.176  2759.13  136.370   0.0000   0.0000  2759.13  136.370  ?   ?   488.537   12.176 0.000000 12.17649 
1 1 1  -13  -15   17 o  295.151   11.971  1010.59   80.830   0.0000   0.0000  1010.59   80.830  ?   ?   295.151   11.971 0.000000 11.97100 
1 1 1  -13  -15   18 o  168.808   7.0342  328.544   27.162   0.0000   0.0000  328.544   27.162  ?   ?   168.808   7.0342 0.000000 7.034235 
1 1 1  -13  -15   19 o  311.326   9.0320  1120.53   64.393   0.0000   0.0000  1120.53   64.393  ?   ?   311.326   9.0320 0.000000 9.031977 
1 1 1  -13  -15   20 o  131.070   11.446  201.142   34.048   0.0000   0.0000  201.142   34.048  ?   ?   131.070   11.446 0.000000 11.44636 
1 1 1  -13  -15   21 o   46.990   9.0846   26.407   9.4322   0.0000   0.0000   26.407   9.4322  ?   ?    46.990   9.0846 0.000000 9.084649 
1 1 1  -13  -15   22 o  296.787   8.9488  1021.07   60.815   0.0000   0.0000  1021.07   60.815  ?   ?   296.787   8.9488 0.000000 8.948784 
1 1 1  -13  -15   23 o  274.190   13.427  885.916   84.141   0.0000   0.0000  885.916   84.141  ?   ?   274.190   13.427 0.000000 13.42694 
1 1 1  -13  -15   24 o  142.998   12.117  241.505   39.347   0.0000   0.0000  241.505   39.347  ?   ?   142.998   12.117 0.000000 12.11658 
1 1 1  -13  -15   25 o  149.082   7.1804  257.723   24.468   0.0000   0.0000  257.723   24.468  ?   ?   149.082   7.1804 0.000000 7.180378 
1 1 1  -13  -15   26 o  102.595   7.2352  122.554   16.907   0.0000   0.0000  122.554   16.907  ?   ?   102.595   7.2352 0.000000 7.235169 
1 1 1  -13  -15   27 o   90.151   7.8522   95.284   16.066   0.0000   0.0000   95.284   16.066  ?   ?    90.151   7.8522 0.000000 7.852208 
1 1 1  -13  -15   28 o   45.627   12.505   25.844   13.467   0.0000   0.0000   25.844   13.467  ?   ?    45.627   12.505 0.000000 12.50549 
1 1 1  -13  -15   29 o  140.976   7.3235  233.190   23.587   0.0000   0.0000  233.190   23.587  ?   ?   140.976   7.3235 0.000000 7.323516 
1 1 1  -13  -15   30 o  203.008   8.0888  488.004   37.569   0.0000   0.0000  488.004   37.569  ?   ?   203.008   8.0888 0.000000 8.088838 
1 1 1  -13  -15   31 o   66.129   9.2546   53.482   13.646   0.0000   0.0000   53.482   13.646  ?   ?    66.129   9.2546 0.000000 9.254580 
1 1 1  -13  -15   32 o   92.609   8.0054  103.354   16.829   0.0000   0.0000  103.354   16.829  ?   ?    92.609   8.0054 0.000000 8.005411 
1 1 1  -13  -15   33 o   25.652   9.8263   6.1999   8.0819   0.0000   0.0000   6.1999   8.0819  ?   ?    25.652   9.8263 0.000000 9.826303 
1 1 1  -13  -15   34 o   52.301   19.432   44.390   31.063   0.0000   0.0000   44.390   31.063  ?   ?    52.301   19.432 0.000000 19.43167 
1 1 1  -13  -15   35 o   69.189   20.743   86.433   35.494   0.0000   0.0000   86.433   35.494  ?   ?    69.189   20.743 0.000000 20.74291 
1 1 1  -13  -15   36 o   52.864   19.146   50.432   29.854   0.0000   0.0000   50.432   29.854  ?   ?    52.864   19.146 0.000000 19.14622 
1 1 1  -13  -15   37 o   24.101   9.8027   4.7319   8.4943   0.0000   0.0000   4.7319   8.4943  ?   ?    24.101   9.8027 0.000000 9.802659 
1 1 1  -13  -15   38 o   50.287   12.372   37.430   14.163   0.0000   0.0000   37.430   14.163  ?   ?    50.287   12.372 0.000000 12.37216 
1 1 1  -13  -15   39 o   58.646   10.553   47.945   13.666   0.0000   0.0000   47.945   13.666  ?   ?    58.646   10.553 0.000000 10.55311 
1 1 1  -13  -14    1 o  355.915   9.8493  1454.39   80.285  1372.24  112.043  1541.09  115.098  345.394   14.181  366.098   13.739 -20.70459 19.74437 
1 1 1  -13  -14    2 o  828.734   27.529  7938.05  522.271  7938.05  522.271   0.0000   0.0000  828.734   27.529  ?   ?  0.000000 27.52864 
1 1 1  -13  -14    3 f  227.801   10.889  596.882   56.698  596.882   56.698   0.0000   0.0000  227.801   10.889  ?   ?  0.000000 10.88856 
1 1 1  -13  -14    4 o  396.388   14.761  1807.67  133.902   0.0000   0.0000  1807.67  133.902  ?   ?   396.388   14.761 0.000000 14.76141 
1 1 1  -13  -14    5 o  372.107   9.9476  1590.04   84.780   0.0000   0.0000  1590.04   84.780  ?   ?   372.107   9.9476 0.000000 9.947602 
1 1 1  -13  -14    6 o  751.185   17.895  6494.24  308.162   0.0000   0.0000  6494.24  308.162  ?   ?   751.185   17.895 0.000000 17.89502 
1 1 1  -13  -14    7 o  327.593   9.2906  1232.60   69.701   0.0000   0.0000  1232.60   69.701  ?   ?   327.593   9.2906 0.000000 9.290582 
1 1 1  -13  -14    8 o  369.468   10.036  1568.39   84.927   0.0000   0.0000  1568.39   84.927  ?   ?   369.468   10.036 0.000000 10.03621 
1 1 1  -13  -14    9 o  394.505   10.798  1789.20   97.566   0.0000   0.0000  1789.20   97.566  ?   ?   394.505   10.798 0.000000 10.79833 
1 1 1  -13  -14   10 o  173.310   7.2267  345.293   28.649   0.0000   0.0000  345.293   28.649  ?   ?   173.310   7.2267 0.000000 7.226730 
1 1 1  -13  -14   11 o  329.693   13.888  1254.80  104.732   0.0000   0.0000  1254.80  104.732  ?   ?   329.693   13.888 0.000000 13.88817 
1 1 1  -13  -14   12 o  148.068   11.030  253.697   37.171   0.0000   0.0000  253.697   37.171  ?   ?   148.068   11.030 0.000000 11.03000 
1 1 1  -13  -14   13 o  124.751   6.9616  179.279   19.830   0.0000   0.0000  179.279   19.830  ?   ?   124.751   6.9616 0.000000 6.961630 
1 1 1  -13  -14   14 o   28.342   11.061   5.5700   10.382   0.0000   0.0000   5.5700   10.382  ?   ?    28.342   11.061 0.000000 11.06084 
1 1 1  -13  -14   15 o  321.618   13.841  1199.80  101.810   0.0000   0.0000  1199.80  101.810  ?   ?   321.618   13.841 0.000000 13.84110 
1 1 1  -13  -14   16 o  198.619   9.8775  455.950   44.833   0.0000   0.0000  455.950   44.833  ?   ?   198.619   9.8775 0.000000 9.877467 
1 1 1  -13  -14   17 o  218.899   10.259  554.340   51.339   0.0000   0.0000  554.340   51.339  ?   ?   218.899   10.259 0.000000 10.25929 
1 1 1  -13  -14   18 o   61.067   10.380   44.268   14.011   0.0000   0.0000   44.268   14.011  ?   ?    61.067   10.380 0.000000 10.37956 
1 1 1  -13  -14   19 o  214.448   7.7048  530.576   37.816   0.0000   0.0000  530.576   37.816  ?   ?   214.448   7.7048 0.000000 7.704782 
1 1 1  -13  -14   20 o   80.791   7.4059   75.849   13.564   0.0000   0.0000   75.849   13.564  ?   ?    80.791   7.4059 0.000000 7.405893 
1 1 1  -13  -14   21 o   85.000   7.2902   83.908   14.069   0.0000   0.0000   83.908   14.069  ?   ?    85.000   7.2902 0.000000 7.290232 
1 1 1  -13  -14   22 o   88.696   7.1515   91.319   14.418   0.0000   0.0000   91.319   14.418  ?   ?    88.696   7.1515 0.000000 7.151490 
1 1 1  -13  -14   23 o  184.960   7.3797  395.595   31.228   0.0000   0.0000  395.595   31.228  ?   ?   184.960   7.3797 0.000000 7.379700 
1 1 1  -13  -14   24 o  101.117   13.809  122.560   31.175   0.0000   0.0000  122.560   31.175  ?   ?   101.117   13.809 0.000000 13.80925 
1 1 1  -13  -14   25 o  208.553   12.768  514.247   60.751   0.0000   0.0000  514.247   60.751  ?   ?   208.553   12.768 0.000000 12.76809 
1 1 1  -13  -14   26 o   90.203   7.1850   94.767   14.735   0.0000   0.0000   94.767   14.735  ?   ?    90.203   7.1850 0.000000 7.185001 
1 1 1  -13  -14   27 o  135.533   9.0004  215.412   27.806   0.0000   0.0000  215.412   27.806  ?   ?   135.533   9.0004 0.000000 9.000375 
1 1 1  -13  -14   28 o  128.891   7.5356  194.145   22.169   0.0000   0.0000  194.145   22.169  ?   ?   128.891   7.5356 0.000000 7.535629 
1 1 1  -13  -14   29 o   35.318   12.289   13.882   12.190   0.0000   0.0000   13.882   12.190  ?   ?    35.318   12.289 0.000000 12.28914 
1 1 1  -13  -14   30 o  140.646   7.3801  232.858   23.712   0.0000   0.0000  232.858   23.712  ?   ?   140.646   7.3801 0.000000 7.380075 
1 1 1  -13  -14   31 o   40.428   11.339   20.660   10.932   0.0000   0.0000   20.660   10.932  ?   ?    40.428   11.339 0.000000 11.33856 
1 1 1  -13  -14   32 o   84.898   8.2882   87.010   15.926   0.0000   0.0000   87.010   15.926  ?   ?    84.898   8.2882 0.000000 8.288161 
1 1 1  -13  -14   33 o   32.933   11.030   13.245   9.8027   0.0000   0.0000   13.245   9.8027  ?   ?    32.933   11.030 0.000000 11.03049 
1 1 1  -13  -14   34 o   59.101   9.0757   43.797   11.904   0.0000   0.0000   43.797   11.904  ?   ?    59.101   9.0757 0.000000 9.075688 
1 1 1  -13  -14   35 f   56.685   20.373   57.193   33.724   0.0000   0.0000   57.193   33.724  ?   ?    56.685   20.373 0.000000 20.37299 
1 1 1  -13  -14   37 f   21.827   8.9305   3.2841   7.1006   0.0000   0.0000   3.2841   7.1006  ?   ?    21.827   8.9305 0.000000 8.930463 
1 1 1  -13  -14   38 o   29.350   10.956   10.742   9.8972   0.0000   0.0000   10.742   9.8972  ?   ?    29.350   10.956 0.000000 10.95604 
1 1 1  -13  -14   39 o   40.918   12.555   25.393   12.900   0.0000   0.0000   25.393   12.900  ?   ?    40.918   12.555 0.000000 12.55491 
1 1 1  -13  -13    1 o  444.857   11.512  2272.47  117.307  2234.48  164.571  2311.70  167.254  440.716   16.317  448.278   16.303 -7.562073 23.06567 
1 1 1  -13  -13    2 o  247.884   8.1111  705.481   46.030  664.428   63.775  750.123   66.504  240.339   11.610  255.418   11.386 -15.07884 16.26139 
1 1 1  -13  -13    3 o  650.447   22.117  4877.15  329.310  4877.15  329.310   0.0000   0.0000  650.447   22.117  ?   ?  0.000000 22.11700 
1 1 1  -13  -13    4 o  798.473   26.604  7366.88  486.294  7366.88  486.294   0.0000   0.0000  798.473   26.604  ?   ?  0.000000 26.60394 
1 1 1  -13  -13    6 o  345.715   9.6984  1372.51   76.787   0.0000   0.0000  1372.51   76.787  ?   ?   345.715   9.6984 0.000000 9.698376 
1 1 1  -13  -13    7 o  671.190   16.248  5181.15  249.999   0.0000   0.0000  5181.15  249.999  ?   ?   671.190   16.248 0.000000 16.24777 
1 1 1  -13  -13    8 o  415.695   11.037  1985.59  105.083   0.0000   0.0000  1985.59  105.083  ?   ?   415.695   11.037 0.000000 11.03679 
1 1 1  -13  -13    9 o   96.521   7.0294  107.440   15.447   0.0000   0.0000  107.440   15.447  ?   ?    96.521   7.0294 0.000000 7.029363 
1 1 1  -13  -13   10 o  456.724   11.616  2399.01  121.520   0.0000   0.0000  2399.01  121.520  ?   ?   456.724   11.616 0.000000 11.61575 
1 1 1  -13  -13   11 o  222.171   7.7955  567.314   39.642   0.0000   0.0000  567.314   39.642  ?   ?   222.171   7.7955 0.000000 7.795463 
1 1 1  -13  -13   12 o  369.381   14.862  1576.72  125.593   0.0000   0.0000  1576.72  125.593  ?   ?   369.381   14.862 0.000000 14.86209 
1 1 1  -13  -13   13 o  636.175   22.373  4727.09  325.779   0.0000   0.0000  4727.09  325.779  ?   ?   636.175   22.373 0.000000 22.37297 
1 1 1  -13  -13   14 o  323.476   9.1168  1204.50   67.538   0.0000   0.0000  1204.50   67.538  ?   ?   323.476   9.1168 0.000000 9.116784 
1 1 1  -13  -13   16 o  198.518   7.5987  453.839   34.517   0.0000   0.0000  453.839   34.517  ?   ?   198.518   7.5987 0.000000 7.598748 
1 1 1  -13  -13   17 o  122.987   6.9269  174.448   19.451   0.0000   0.0000  174.448   19.451  ?   ?   122.987   6.9269 0.000000 6.926948 
1 1 1  -13  -13   18 o  192.075   9.7429  426.801   42.760   0.0000   0.0000  426.801   42.760  ?   ?   192.075   9.7429 0.000000 9.742852 
1 1 1  -13  -13   19 o   79.324   9.3251   73.619   16.634   0.0000   0.0000   73.619   16.634  ?   ?    79.324   9.3251 0.000000 9.325091 
1 1 1  -13  -13   20 o  149.970   7.0932  259.581   24.317   0.0000   0.0000  259.581   24.317  ?   ?   149.970   7.0932 0.000000 7.093243 
1 1 1  -13  -13   21 o  139.015   6.9401  223.182   22.047   0.0000   0.0000  223.182   22.047  ?   ?   139.015   6.9401 0.000000 6.940057 
1 1 1  -13  -13   22 o  124.172   6.8639  178.238   19.463   0.0000   0.0000  178.238   19.463  ?   ?   124.172   6.8639 0.000000 6.863901 
1 1 1  -13  -13   23 o  228.138   7.7591  601.808   40.521   0.0000   0.0000  601.808   40.521  ?   ?   228.138   7.7591 0.000000 7.759142 
1 1 1  -13  -13   24 o  255.000   8.2193  753.196   47.985   0.0000   0.0000  753.196   47.985  ?   ?   255.000   8.2193 0.000000 8.219294 
1 1 1  -13  -13   25 o   47.501   15.847   25.747   20.236   0.0000   0.0000   25.747   20.236  ?   ?    47.501   15.847 0.000000 15.84729 
1 1 1  -13  -13   26 o   89.306   14.202   96.794   28.104   0.0000   0.0000   96.794   28.104  ?   ?    89.306   14.202 0.000000 14.20233 
1 1 1  -13  -13   27 o   12.489   6.0645  -9.3711   5.4590   0.0000   0.0000  -9.3711   5.4590  ?   ?    12.489   6.0645 0.000000 6.064524 
1 1 1  -13  -13   28 o   80.037   7.7184   75.241   13.986   0.0000   0.0000   75.241   13.986  ?   ?    80.037   7.7184 0.000000 7.718425 
1 1 1  -13  -13   29 o  112.898   7.5852  149.517   19.517   0.0000   0.0000  149.517   19.517  ?   ?   112.898   7.5852 0.000000 7.585153 
1 1 1  -13  -13   30 o   20.912   9.4816  -5.0104   9.8238   0.0000   0.0000  -5.0104   9.8238  ?   ?    20.912   9.4816 0.000000 9.481580 
1 1 1  -13  -13   31 o   49.291   17.221   30.932   23.950   0.0000   0.0000   30.932   23.950  ?   ?    49.291   17.221 0.000000 17.22095 
1 1 1  -13  -13   32 o   45.012   16.879   24.404   23.544   0.0000   0.0000   24.404   23.544  ?   ?    45.012   16.879 0.000000 16.87860 
1 1 1  -13  -13   33 o   71.117   8.2951   61.525   13.270   0.0000   0.0000   61.525   13.270  ?   ?    71.117   8.2951 0.000000 8.295125 
1 1 1  -13  -13   34 o   50.168   9.7608   32.045   10.821   0.0000   0.0000   32.045   10.821  ?   ?    50.168   9.7608 0.000000 9.760770 
1 1 1  -13  -13   35 o   60.117   19.250   60.133   30.002   0.0000   0.0000   60.133   30.002  ?   ?    60.117   19.250 0.000000 19.24994 
1 1 1  -13  -13   36 o   51.821   19.729   46.923   32.449   0.0000   0.0000   46.923   32.449  ?   ?    51.821   19.729 0.000000 19.72870 
1 1 1  -13  -13   37 o   39.706   17.378   17.671   30.108   0.0000   0.0000   17.671   30.108  ?   ?    39.706   17.378 0.000000 17.37758 
1 1 1  -13  -13   38 o   28.360   10.601   9.6480   9.2731   0.0000   0.0000   9.6480   9.2731  ?   ?    28.360   10.601 0.000000 10.60126 
1 1 1  -13  -13   39 o   20.683   9.2540  -1.1955   9.0094   0.0000   0.0000  -1.1955   9.0094  ?   ?    20.683   9.2540 0.000000 9.254047 
1 1 1  -13  -12    1 o  540.933   13.408  3358.95  166.261  3342.81  234.081  3375.38  236.190  538.898   18.978  541.511   19.056 -2.612854 26.89384 
1 1 1  -13  -12    2 o  930.106   21.713  9955.44  462.967 10607.15  653.374  9298.27  656.103  957.940   29.789  896.251   31.985 61.68903 43.70789 
1 1 1  -13  -12    3 f  622.833   15.032  4455.23  214.628  4298.47  301.962  4615.29  305.124  610.760   21.601  632.977   21.057 -22.21698 30.16583 
1 1 1  -13  -12    4 o  312.942   12.772  1126.08   91.436  1126.08   91.436   0.0000   0.0000  312.942   12.772  ?   ?  0.000000 12.77220 
1 1 1  -13  -12    5 o  170.029   9.9235  332.815   38.512  332.815   38.512   0.0000   0.0000  170.029   9.9235  ?   ?  0.000000 9.923519 
1 1 1  -13  -12    6 o  1046.25   34.552 12718.08  827.578   0.0000   0.0000 12718.08  827.578  ?   ?   1046.25   34.552 0.000000 34.55191 
1 1 1  -13  -12    7 o  681.763   16.193  5343.93  253.080   0.0000   0.0000  5343.93  253.080  ?   ?   681.763   16.193 0.000000 16.19290 
1 1 1  -13  -12    8 o  510.600   13.142  2997.11  153.702   0.0000   0.0000  2997.11  153.702  ?   ?   510.600   13.142 0.000000 13.14195 
1 1 1  -13  -12    9 o  757.992   18.007  6617.82  312.902   0.0000   0.0000  6617.82  312.902  ?   ?   757.992   18.007 0.000000 18.00711 
1 1 1  -13  -12   10 o  618.209   15.003  4398.31  212.622   0.0000   0.0000  4398.31  212.622  ?   ?   618.209   15.003 0.000000 15.00282 
1 1 1  -13  -12   11 o  741.962   17.503  6352.40  297.708   0.0000   0.0000  6352.40  297.708  ?   ?   741.962   17.503 0.000000 17.50291 
1 1 1  -13  -12   12 o  467.111   11.947  2512.18  127.824   0.0000   0.0000  2512.18  127.824  ?   ?   467.111   11.947 0.000000 11.94673 
1 1 1  -13  -12   13 o   76.068   12.983   68.528   21.828   0.0000   0.0000   68.528   21.828  ?   ?    76.068   12.983 0.000000 12.98271 
1 1 1  -13  -12   15 o  277.056   8.7157  883.713   55.288   0.0000   0.0000  883.713   55.288  ?   ?   277.056   8.7157 0.000000 8.715695 
1 1 1  -13  -12   16 o  144.161   7.0440  239.395   23.209   0.0000   0.0000  239.395   23.209  ?   ?   144.161   7.0440 0.000000 7.043999 
1 1 1  -13  -12   17 o  139.341   6.9488  223.736   22.126   0.0000   0.0000  223.736   22.126  ?   ?   139.341   6.9488 0.000000 6.948753 
1 1 1  -13  -12   18 o   44.418   9.6972   23.634   9.5966   0.0000   0.0000   23.634   9.5966  ?   ?    44.418   9.6972 0.000000 9.697167 
1 1 1  -13  -12   19 o   72.225   9.5848   61.245   15.478   0.0000   0.0000   61.245   15.478  ?   ?    72.225   9.5848 0.000000 9.584821 
1 1 1  -13  -12   20 o  129.105   8.6004  193.130   25.309   0.0000   0.0000  193.130   25.309  ?   ?   129.105   8.6004 0.000000 8.600357 
1 1 1  -13  -12   21 o  231.155   7.7952  616.849   41.248   0.0000   0.0000  616.849   41.248  ?   ?   231.155   7.7952 0.000000 7.795163 
1 1 1  -13  -12   22 o  132.159   6.9015  201.792   20.837   0.0000   0.0000  201.792   20.837  ?   ?   132.159   6.9015 0.000000 6.901542 
1 1 1  -13  -12   23 o   60.699   7.9415   43.259   10.786   0.0000   0.0000   43.259   10.786  ?   ?    60.699   7.9415 0.000000 7.941523 
1 1 1  -13  -12   24 o  195.886   7.4684  443.733   33.476   0.0000   0.0000  443.733   33.476  ?   ?   195.886   7.4684 0.000000 7.468374 
1 1 1  -13  -12   25 o  113.035   7.1024  148.139   18.311   0.0000   0.0000  148.139   18.311  ?   ?   113.035   7.1024 0.000000 7.102426 
1 1 1  -13  -12   26 o   72.902   16.524   66.067   26.976   0.0000   0.0000   66.067   26.976  ?   ?    72.902   16.524 0.000000 16.52427 
1 1 1  -13  -12   27 o   67.754   16.063   57.429   24.568   0.0000   0.0000   57.429   24.568  ?   ?    67.754   16.063 0.000000 16.06314 
1 1 1  -13  -12   28 o  163.075   7.3978  309.543   27.584   0.0000   0.0000  309.543   27.584  ?   ?   163.075   7.3978 0.000000 7.397843 
1 1 1  -13  -12   29 o  153.207   7.4292  274.252   26.015   0.0000   0.0000  274.252   26.015  ?   ?   153.207   7.4292 0.000000 7.429232 
1 1 1  -13  -12   30 o  145.629   7.3669  248.838   24.514   0.0000   0.0000  248.838   24.514  ?   ?   145.629   7.3669 0.000000 7.366919 
1 1 1  -13  -12   31 o   78.781   9.7393   75.289   17.215   0.0000   0.0000   75.289   17.215  ?   ?    78.781   9.7393 0.000000 9.739311 
1 1 1  -13  -12   32 o  126.620   14.095  206.201   40.221   0.0000   0.0000  206.201   40.221  ?   ?   126.620   14.095 0.000000 14.09505 
1 1 1  -13  -12   33 o   71.017   8.3356   61.230   13.313   0.0000   0.0000   61.230   13.313  ?   ?    71.017   8.3356 0.000000 8.335625 
1 1 1  -13  -12   34 o  115.835   7.7544  161.924   20.473   0.0000   0.0000  161.924   20.473  ?   ?   115.835   7.7544 0.000000 7.754372 
1 1 1  -13  -12   35 o   40.858   11.024   22.099   10.563   0.0000   0.0000   22.099   10.563  ?   ?    40.858   11.024 0.000000 11.02421 
1 1 1  -13  -12   36 o   45.988   10.766   28.127   11.148   0.0000   0.0000   28.127   11.148  ?   ?    45.988   10.766 0.000000 10.76578 
1 1 1  -13  -12   37 o   41.335   16.998   23.295   25.889   0.0000   0.0000   23.295   25.889  ?   ?    41.335   16.998 0.000000 16.99757 
1 1 1  -13  -12   38 o   30.973   14.154   0.0003   22.439   0.0000   0.0000   0.0003   22.439  ?   ?    30.973   14.154 0.000000 14.15415 
1 1 1  -13  -12   39 o   69.041   9.1610   62.460   14.142   0.0000   0.0000   62.460   14.142  ?   ?    69.041   9.1610 0.000000 9.160952 
1 1 1  -13  -11    1 o  358.791   9.9701  1477.87   81.926  1619.69  115.170  1332.60  116.564  375.397   13.404  340.333   14.977 35.06415 20.09948 
1 1 1  -13  -11    2 o  442.974   11.555  2253.16  117.243  2468.35  164.906  2033.20  166.722  463.339   15.547  420.299   17.341 43.03998 23.28988 
1 1 1  -13  -11    3 o  885.907   20.648  9027.78  419.346  9064.44  591.692  8990.78  594.408  885.676   29.182  882.004   29.439 3.672546 41.45175 
1 1 1  -13  -11    4 o  391.219   10.501  1757.26   94.096  1671.47  131.613  1846.95  134.578  381.197   15.091  400.775   14.673 -19.57727 21.04799 
1 1 1  -13  -11    5 o  857.196   28.411  8493.63  557.521  8493.63  557.521   0.0000   0.0000  857.196   28.411  ?   ?  0.000000 28.41076 
1 1 1  -13  -11    6 o  254.006   11.448  741.986   66.491  741.986   66.491   0.0000   0.0000  254.006   11.448  ?   ?  0.000000 11.44810 
1 1 1  -13  -11    7 o  504.796   12.733  2927.73  147.234  2928.30  206.401  2927.12  210.089  504.267   17.883  504.122   18.209 0.1448364 25.52180 
1 1 1  -13  -11    8 o  819.563   18.994  7732.46  356.858   0.0000   0.0000  7732.46  356.858  ?   ?   819.563   18.994 0.000000 18.99387 
1 1 1  -13  -11    9 o  468.937   12.026  2527.24  129.172   0.0000   0.0000  2527.24  129.172  ?   ?   468.937   12.026 0.000000 12.02577 
1 1 1  -13  -11   10 o  401.908   10.495  1856.05   96.611   0.0000   0.0000  1856.05   96.611  ?   ?   401.908   10.495 0.000000 10.49478 
1 1 1  -13  -11   11 o  305.729   9.1003  1074.07   63.710   0.0000   0.0000  1074.07   63.710  ?   ?   305.729   9.1003 0.000000 9.100313 
1 1 1  -13  -11   12 o  647.339   15.522  4831.42  230.343   0.0000   0.0000  4831.42  230.343  ?   ?   647.339   15.522 0.000000 15.52188 
1 1 1  -13  -11   14 f  117.635   11.148  160.721   29.704   0.0000   0.0000  160.721   29.704  ?   ?   117.635   11.148 0.000000 11.14794 
1 1 1  -13  -11   15 o  295.302   13.237  1008.87   89.382   0.0000   0.0000  1008.87   89.382  ?   ?   295.302   13.237 0.000000 13.23704 
1 1 1  -13  -11   16 o  199.844   7.6280  459.733   34.882   0.0000   0.0000  459.733   34.882  ?   ?   199.844   7.6280 0.000000 7.627989 
1 1 1  -13  -11   17 o  260.291   8.3965  780.447   50.037   0.0000   0.0000  780.447   50.037  ?   ?   260.291   8.3965 0.000000 8.396543 
1 1 1  -13  -11   18 f  127.025   6.9257  186.053   20.091   0.0000   0.0000  186.053   20.091  ?   ?   127.025   6.9257 0.000000 6.925746 
1 1 1  -13  -11   19 o   51.248   8.9489   31.145   10.131   0.0000   0.0000   31.145   10.131  ?   ?    51.248   8.9489 0.000000 8.948937 
1 1 1  -13  -11   20 o  236.178   10.543  646.525   56.939   0.0000   0.0000  646.525   56.939  ?   ?   236.178   10.543 0.000000 10.54304 
1 1 1  -13  -11   21 o  112.241   8.4356  146.174   21.546   0.0000   0.0000  146.174   21.546  ?   ?   112.241   8.4356 0.000000 8.435571 
1 1 1  -13  -11   22 o  116.969   6.7884  158.104   18.124   0.0000   0.0000  158.104   18.124  ?   ?   116.969   6.7884 0.000000 6.788355 
1 1 1  -13  -11   23 o  254.937   8.2121  751.515   47.931   0.0000   0.0000  751.515   47.931  ?   ?   254.937   8.2121 0.000000 8.212063 
1 1 1  -13  -11   24 f  427.964   11.143  2133.88  109.230   0.0000   0.0000  2133.88  109.230  ?   ?   427.964   11.143 0.000000 11.14303 
1 1 1  -13  -11   25 o   40.666   9.5626   19.963   8.7640   0.0000   0.0000   19.963   8.7640  ?   ?    40.666   9.5626 0.000000 9.562617 
1 1 1  -13  -11   26 o   61.527   8.1465   44.595   11.208   0.0000   0.0000   44.595   11.208  ?   ?    61.527   8.1465 0.000000 8.146519 
1 1 1  -13  -11   27 o   68.705   16.873   59.176   26.378   0.0000   0.0000   59.176   26.378  ?   ?    68.705   16.873 0.000000 16.87252 
1 1 1  -13  -11   28 o  205.080   12.911  502.399   60.393   0.0000   0.0000  502.399   60.393  ?   ?   205.080   12.911 0.000000 12.91149 
1 1 1  -13  -11   29 f  111.528   7.2052  145.297   18.323   0.0000   0.0000  145.297   18.323  ?   ?   111.528   7.2052 0.000000 7.205249 
1 1 1  -13  -11   30 o  112.069   8.7508  148.827   22.304   0.0000   0.0000  148.827   22.304  ?   ?   112.069   8.7508 0.000000 8.750773 
1 1 1  -13  -11   31 o   34.294   11.127   13.975   10.003   0.0000   0.0000   13.975   10.003  ?   ?    34.294   11.127 0.000000 11.12707 
1 1 1  -13  -11   32 o   70.909   9.9571   61.689   15.740   0.0000   0.0000   61.689   15.740  ?   ?    70.909   9.9571 0.000000 9.957112 
1 1 1  -13  -11   33 o   51.510   9.6106   33.078   10.931   0.0000   0.0000   33.078   10.931  ?   ?    51.510   9.6106 0.000000 9.610577 
1 1 1  -13  -11   35 o   61.204   8.5753   46.487   11.702   0.0000   0.0000   46.487   11.702  ?   ?    61.204   8.5753 0.000000 8.575343 
1 1 1  -13  -11   36 o   43.387   9.9330   24.530   9.6660   0.0000   0.0000   24.530   9.6660  ?   ?    43.387   9.9330 0.000000 9.933047 
1 1 1  -13  -11   37 o   23.448   9.4483   4.2300   7.8078   0.0000   0.0000   4.2300   7.8078  ?   ?    23.448   9.4483 0.000000 9.448315 
1 1 1  -13  -11   39 o   53.459   18.217   53.558   26.740   0.0000   0.0000   53.558   26.740  ?   ?    53.459   18.217 0.000000 18.21729 
1 1 1  -13  -10    1 o  752.095   17.813  6500.36  307.115  6761.38  433.598  6237.58  435.057  765.737   24.733  735.241   25.852 30.49634 35.77779 
1 1 1  -13  -10    2 o  198.245   7.4374  451.308   33.740  489.928   47.162  410.817   48.290  206.420   9.9962  188.892   11.202 17.52808 15.01372 
1 1 1  -13  -10    3 o  497.682   12.602  2844.46  143.663  2982.37  202.248  2704.01  204.106  509.184   17.352  484.701   18.402 24.48318 25.29293 
1 1 1  -13  -10    4 o  353.545   9.8373  1434.96   79.652  1342.26  111.240  1532.49  114.106  341.624   14.235  365.115   13.657 -23.49152 19.72685 
1 1 1  -13  -10    5 o  750.136   17.681  6467.30  304.055  6186.67  428.454  6752.01  431.560  732.165   25.566  765.109   24.637 -32.94336 35.50487 
1 1 1  -13  -10    6 o  600.686   20.667  4157.03  284.164  4157.03  284.164   0.0000   0.0000  600.686   20.667  ?   ?  0.000000 20.66663 
1 1 1  -13  -10    7 o  500.786   17.787  2887.30  203.874  2887.30  203.874   0.0000   0.0000  500.786   17.787  ?   ?  0.000000 17.78686 
1 1 1  -13  -10    8 o  269.458   8.4896  833.742   52.376  787.908   72.480  883.834   75.772  261.689   12.115  277.207   11.952 -15.51782 17.01796 
1 1 1  -13  -10    9 o  507.290   12.764  2957.72  148.325   0.0000   0.0000  2957.72  148.325  ?   ?   507.290   12.764 0.000000 12.76450 
1 1 1  -13  -10   10 o  309.094   9.1602  1097.42   64.836   0.0000   0.0000  1097.42   64.836  ?   ?   309.094   9.1602 0.000000 9.160174 
1 1 1  -13  -10   11 o  515.161   12.701  3050.76  149.993   0.0000   0.0000  3050.76  149.993  ?   ?   515.161   12.701 0.000000 12.70078 
1 1 1  -13  -10   13 o  230.059   7.7873  608.361   41.011   0.0000   0.0000  608.361   41.011  ?   ?   230.059   7.7873 0.000000 7.787291 
1 1 1  -13  -10   14 o  466.668   12.176  2510.14  130.145   0.0000   0.0000  2510.14  130.145  ?   ?   466.668   12.176 0.000000 12.17566 
1 1 1  -13  -10   15 f  269.831   12.683  841.645   78.232   0.0000   0.0000  841.645   78.232  ?   ?   269.831   12.683 0.000000 12.68261 
1 1 1  -13  -10   16 f  405.095   15.921  1905.64  147.562   0.0000   0.0000  1905.64  147.562  ?   ?   405.095   15.921 0.000000 15.92083 
1 1 1  -13  -10   17 o  227.446   8.0161  595.710   41.731   0.0000   0.0000  595.710   41.731  ?   ?   227.446   8.0161 0.000000 8.016083 
1 1 1  -13  -10   18 o  170.735   7.3269  335.813   28.611   0.0000   0.0000  335.813   28.611  ?   ?   170.735   7.3269 0.000000 7.326905 
1 1 1  -13  -10   19 o  294.175   8.8015  998.038   59.289   0.0000   0.0000  998.038   59.289  ?   ?   294.175   8.8015 0.000000 8.801459 
1 1 1  -13  -10   20 o   87.397   6.8464   88.409   13.608   0.0000   0.0000   88.409   13.608  ?   ?    87.397   6.8464 0.000000 6.846440 
1 1 1  -13  -10   21 o   50.056   9.2380   29.843   10.210   0.0000   0.0000   29.843   10.210  ?   ?    50.056   9.2380 0.000000 9.238005 
1 1 1  -13  -10   22 o  217.456   7.7296  545.939   38.471   0.0000   0.0000  545.939   38.471  ?   ?   217.456   7.7296 0.000000 7.729616 
1 1 1  -13  -10   23 o  131.270   8.6198  199.971   25.796   0.0000   0.0000  199.971   25.796  ?   ?   131.270   8.6198 0.000000 8.619818 
1 1 1  -13  -10   24 o  214.089   7.5959  529.680   37.221   0.0000   0.0000  529.680   37.221  ?   ?   214.089   7.5959 0.000000 7.595920 
1 1 1  -13  -10   25 o  114.377   7.0468  151.526   18.387   0.0000   0.0000  151.526   18.387  ?   ?   114.377   7.0468 0.000000 7.046758 
1 1 1  -13  -10   26 o   30.621   9.3386   10.936   7.1509   0.0000   0.0000   10.936   7.1509  ?   ?    30.621   9.3386 0.000000 9.338580 
1 1 1  -13  -10   27 o   65.132   7.5630   49.764   11.083   0.0000   0.0000   49.764   11.083  ?   ?    65.132   7.5630 0.000000 7.562974 
1 1 1  -13  -10   28 o  110.455   12.903  146.657   32.058   0.0000   0.0000  146.657   32.058  ?   ?   110.455   12.903 0.000000 12.90339 
1 1 1  -13  -10   29 o   20.765   9.9574 -18.6995   13.635   0.0000   0.0000 -18.6995   13.635  ?   ?    20.765   9.9574 0.000000 9.957435 
1 1 1  -13  -10   30 o   74.410   7.6204   65.375   12.815   0.0000   0.0000   65.375   12.815  ?   ?    74.410   7.6204 0.000000 7.620378 
1 1 1  -13  -10   31 o   75.610   7.4975   67.688   12.825   0.0000   0.0000   67.688   12.825  ?   ?    75.610   7.4975 0.000000 7.497511 
1 1 1  -13  -10   32 o  188.649   9.9974  429.948   43.081   0.0000   0.0000  429.948   43.081  ?   ?   188.649   9.9974 0.000000 9.997423 
1 1 1  -13  -10   34 o   32.935   10.266   13.497   8.5852   0.0000   0.0000   13.497   8.5852  ?   ?    32.935   10.266 0.000000 10.26587 
1 1 1  -13  -10   35 o   61.436   8.8255   46.900   12.073   0.0000   0.0000   46.900   12.073  ?   ?    61.436   8.8255 0.000000 8.825465 
1 1 1  -13  -10   36 o   56.867   9.2076   40.892   11.593   0.0000   0.0000   40.892   11.593  ?   ?    56.867   9.2076 0.000000 9.207577 
1 1 1  -13  -10   37 o   97.540   7.8186  116.882   17.337   0.0000   0.0000  116.882   17.337  ?   ?    97.540   7.8186 0.000000 7.818589 
1 1 1  -13  -10   38 o   75.183   8.9363   72.094   15.101   0.0000   0.0000   72.094   15.101  ?   ?    75.183   8.9363 0.000000 8.936276 
1 1 1  -13  -10   39 o   14.532   7.3158 -31.0917   11.114   0.0000   0.0000 -31.0917   11.114  ?   ?    14.532   7.3158 0.000000 7.315799 
1 1 1  -13   -9    1 o  445.932   16.432  2287.47  167.691   0.0000   0.0000  2287.47  167.691  ?   ?   445.932   16.432 0.000000 16.43185 
1 1 1  -13   -9    2 o  412.508   10.942  1953.66  103.386  2024.56  145.655  1881.68  146.771  419.618   15.167  404.459   15.860 15.15878 21.94469 
1 1 1  -13   -9    3 o  386.662   10.460  1716.40   92.630  1745.00  130.270  1687.16  131.740  389.582   14.612  383.027   15.033 6.555634 20.96416 
1 1 1  -13   -9    4 o  319.563   9.2854  1172.31   67.951  1239.77   95.314  1102.59   96.901  328.427   12.683  309.621   13.686 18.80637 18.65936 
1 1 1  -13   -9    5 o  287.740   8.7500  950.483   57.650  892.613   80.162  1012.48   82.970  278.595   12.584  296.773   12.222 -18.17819 17.54209 
1 1 1  -13   -9    6 o  122.925   6.9417  173.826   19.482  164.076   26.048  186.205   29.351  119.209   9.6129  126.994   10.167 -7.784737 13.99188 
1 1 1  -13   -9    7 o  644.983   21.988  4795.68  324.639  4795.68  324.639   0.0000   0.0000  644.983   21.988  ?   ?  0.000000 21.98815 
1 1 1  -13   -9    8 f  276.414   11.979  878.726   75.726  878.726   75.726   0.0000   0.0000  276.414   11.979  ?   ?  0.000000 11.97892 
1 1 1  -13   -9    9 f  376.205   10.308  1625.52   88.813  1614.65  123.913  1637.01  127.358  374.578   14.457  377.136   14.759 -2.558105 20.66056 
1 1 1  -13   -9   10 o  919.599   21.394  9754.36  451.021   0.0000   0.0000  9754.36  451.021  ?   ?   919.599   21.394 0.000000 21.39437 
1 1 1  -13   -9   12 f  764.628   18.191  6747.17  318.866   0.0000   0.0000  6747.17  318.866  ?   ?   764.628   18.191 0.000000 18.19109 
1 1 1  -13   -9   13 o  246.862   8.2164  700.494   46.434   0.0000   0.0000  700.494   46.434  ?   ?   246.862   8.2164 0.000000 8.216434 
1 1 1  -13   -9   14 o  267.622   8.4352  823.567   51.686   0.0000   0.0000  823.567   51.686  ?   ?   267.622   8.4352 0.000000 8.435152 
1 1 1  -13   -9   15 o  172.430   7.1943  342.039   28.375   0.0000   0.0000  342.039   28.375  ?   ?   172.430   7.1943 0.000000 7.194269 
1 1 1  -13   -9   16 o  519.708   19.059  3148.74  226.686   0.0000   0.0000  3148.74  226.686  ?   ?   519.708   19.059 0.000000 19.05906 
1 1 1  -13   -9   17 o  197.373   11.559  451.038   52.073   0.0000   0.0000  451.038   52.073  ?   ?   197.373   11.559 0.000000 11.55937 
1 1 1  -13   -9   18 o  201.657   7.6945  468.365   35.505   0.0000   0.0000  468.365   35.505  ?   ?   201.657   7.6945 0.000000 7.694461 
1 1 1  -13   -9   19 o  296.544   8.8074  1013.90   59.807   0.0000   0.0000  1013.90   59.807  ?   ?   296.544   8.8074 0.000000 8.807364 
1 1 1  -13   -9   20 o  117.185   6.7494  158.463   18.055   0.0000   0.0000  158.463   18.055  ?   ?   117.185   6.7494 0.000000 6.749406 
1 1 1  -13   -9   21 o  313.586   12.450  1143.91   89.320   0.0000   0.0000  1143.91   89.320  ?   ?   313.586   12.450 0.000000 12.44966 
1 1 1  -13   -9   22 o   97.085   8.3619  109.552   18.429   0.0000   0.0000  109.552   18.429  ?   ?    97.085   8.3619 0.000000 8.361856 
1 1 1  -13   -9   23 o  332.114   9.5117  1277.44   72.343   0.0000   0.0000  1277.44   72.343  ?   ?   332.114   9.5117 0.000000 9.511710 
1 1 1  -13   -9   24 o  165.359   7.2977  315.952   27.596   0.0000   0.0000  315.952   27.596  ?   ?   165.359   7.2977 0.000000 7.297712 
1 1 1  -13   -9   25 o  189.398   7.3633  414.693   31.909   0.0000   0.0000  414.693   31.909  ?   ?   189.398   7.3633 0.000000 7.363262 
1 1 1  -13   -9   26 o   44.312   15.260   21.479   18.775   0.0000   0.0000   21.479   18.775  ?   ?    44.312   15.260 0.000000 15.25978 
1 1 1  -13   -9   27 f  105.409   6.9218  128.943   16.633   0.0000   0.0000  128.943   16.633  ?   ?   105.409   6.9218 0.000000 6.921755 
1 1 1  -13   -9   28 o  147.033   7.1616  251.020   24.067   0.0000   0.0000  251.020   24.067  ?   ?   147.033   7.1616 0.000000 7.161582 
1 1 1  -13   -9   29 o  185.802   12.921  414.623   54.693   0.0000   0.0000  414.623   54.693  ?   ?   185.802   12.921 0.000000 12.92101 
1 1 1  -13   -9   30 o  104.710   13.209  134.600   31.003   0.0000   0.0000  134.600   31.003  ?   ?   104.710   13.209 0.000000 13.20894 
1 1 1  -13   -9   31 o   92.487   7.3191  100.746   15.392   0.0000   0.0000  100.746   15.392  ?   ?    92.487   7.3191 0.000000 7.319065 
1 1 1  -13   -9   32 o   77.285   14.968   77.843   25.560   0.0000   0.0000   77.843   25.560  ?   ?    77.285   14.968 0.000000 14.96753 
1 1 1  -13   -9   33 o   76.446   9.5492   71.458   16.371   0.0000   0.0000   71.458   16.371  ?   ?    76.446   9.5492 0.000000 9.549232 
1 1 1  -13   -9   34 o   63.262   9.8350   49.881   13.800   0.0000   0.0000   49.881   13.800  ?   ?    63.262   9.8350 0.000000 9.834975 
1 1 1  -13   -9   35 o   37.518   10.173   18.114   8.9675   0.0000   0.0000   18.114   8.9675  ?   ?    37.518   10.173 0.000000 10.17263 
1 1 1  -13   -9   36 o   79.954   7.7361   77.989   14.003   0.0000   0.0000   77.989   14.003  ?   ?    79.954   7.7361 0.000000 7.736150 
1 1 1  -13   -9   37 o   47.981   11.203   30.780   12.097   0.0000   0.0000   30.780   12.097  ?   ?    47.981   11.203 0.000000 11.20270 
1 1 1  -13   -9   38 o   94.475   10.371  116.639   22.093   0.0000   0.0000  116.639   22.093  ?   ?    94.475   10.371 0.000000 10.37146 
1 1 1  -13   -9   39 o   59.495   9.9027   46.806   13.032   0.0000   0.0000   46.806   13.032  ?   ?    59.495   9.9027 0.000000 9.902738 
1 1 1  -13   -8    1 o  426.047   15.889  2087.89  154.919   0.0000   0.0000  2087.89  154.919  ?   ?   426.047   15.889 0.000000 15.88947 
1 1 1  -13   -8    2 o  1180.19   38.622 16170.28  1043.51   0.0000   0.0000 16170.28  1043.51  ?   ?   1180.19   38.622 0.000000 38.62178 
1 1 1  -13   -8    3 o  1133.11   26.061 14792.72  676.963 15223.99  956.759 14360.35  957.982  1146.13   36.460  1112.72   37.609 33.40881 52.38152 
1 1 1  -13   -8    4 o  531.078   13.235  3237.18  161.133  3296.98  227.129  3176.58  228.631  535.298   18.537  525.369   19.015 9.928894 26.55498 
1 1 1  -13   -8    5 o  130.926   6.8054  197.084   20.356  234.152   28.345  157.609   29.251  142.619   8.7112  116.683   11.068 25.93611 14.08482 
1 1 1  -13   -8    6 o  671.189   16.072  5174.86  247.301  5044.08  348.423  5307.64  351.066  661.508   23.011  678.658   22.597 -17.14990 32.25079 
1 1 1  -13   -8    7 o  1037.60   23.830 12403.97  566.827 11599.19  800.043 13215.11  803.196  999.846   34.958  1068.05   32.843 -68.20142 47.96630 
1 1 1  -13   -8    8 o  604.772   20.823  4215.25  288.255  4215.25  288.255   0.0000   0.0000  604.772   20.823  ?   ?  0.000000 20.82258 
1 1 1  -13   -8    9 o  716.784   24.174  5934.42  396.659  5934.42  396.659   0.0000   0.0000  716.784   24.174  ?   ?  0.000000 24.17415 
1 1 1  -13   -8   10 o  654.565   15.804  4927.03  237.148  4972.53  333.520  4880.49  337.267  656.179   22.204  649.968   22.670 6.211304 31.73214 
1 1 1  -13   -8   11 o  649.306   15.422  4850.33  229.562   0.0000   0.0000  4850.33  229.562  ?   ?   649.306   15.422 0.000000 15.42240 
1 1 1  -13   -8   12 o  244.706   8.1240  687.999   45.511   0.0000   0.0000  687.999   45.511  ?   ?   244.706   8.1240 0.000000 8.124023 
1 1 1  -13   -8   13 o  328.820   9.5042  1243.05   71.568   0.0000   0.0000  1243.05   71.568  ?   ?   328.820   9.5042 0.000000 9.504212 
1 1 1  -13   -8   14 f  325.531   9.3498  1218.77   69.702   0.0000   0.0000  1218.77   69.702  ?   ?   325.531   9.3498 0.000000 9.349836 
1 1 1  -13   -8   15 o  253.800   8.2391  740.873   47.873   0.0000   0.0000  740.873   47.873  ?   ?   253.800   8.2391 0.000000 8.239079 
1 1 1  -13   -8   16 o  263.140   8.3810  796.783   50.493   0.0000   0.0000  796.783   50.493  ?   ?   263.140   8.3810 0.000000 8.381047 
1 1 1  -13   -8   17 o  534.195   19.526  3335.12  238.713   0.0000   0.0000  3335.12  238.713  ?   ?   534.195   19.526 0.000000 19.52574 
1 1 1  -13   -8   18 o  196.514   11.558  447.381   51.838   0.0000   0.0000  447.381   51.838  ?   ?   196.514   11.558 0.000000 11.55777 
1 1 1  -13   -8   19 o  169.086   7.1190  329.309   27.533   0.0000   0.0000  329.309   27.533  ?   ?   169.086   7.1190 0.000000 7.118957 
1 1 1  -13   -8   20 o  175.090   7.2154  353.305   28.899   0.0000   0.0000  353.305   28.899  ?   ?   175.090   7.2154 0.000000 7.215379 
1 1 1  -13   -8   21 o  243.835   8.0500  685.867   44.936   0.0000   0.0000  685.867   44.936  ?   ?   243.835   8.0500 0.000000 8.050014 
1 1 1  -13   -8   22 o  303.899   12.214  1074.88   84.915   0.0000   0.0000  1074.88   84.915  ?   ?   303.899   12.214 0.000000 12.21353 
1 1 1  -13   -8   23 o   64.044   8.9860   48.302   12.830   0.0000   0.0000   48.302   12.830  ?   ?    64.044   8.9860 0.000000 8.985986 
1 1 1  -13   -8   24 o   50.436   8.5424   30.188   9.5248   0.0000   0.0000   30.188   9.5248  ?   ?    50.436   8.5424 0.000000 8.542408 
1 1 1  -13   -8   25 o  277.359   8.6892  890.980   55.181   0.0000   0.0000  890.980   55.181  ?   ?   277.359   8.6892 0.000000 8.689225 
1 1 1  -13   -8   26 o   92.725   6.9574   99.782   14.681   0.0000   0.0000   99.782   14.681  ?   ?    92.725   6.9574 0.000000 6.957447 
1 1 1  -13   -8   27 o  121.776   6.8849  171.835   19.142   0.0000   0.0000  171.835   19.142  ?   ?   121.776   6.8849 0.000000 6.884939 
1 1 1  -13   -8   28 o  177.531   7.4184  365.842   30.125   0.0000   0.0000  365.842   30.125  ?   ?   177.531   7.4184 0.000000 7.418434 
1 1 1  -13   -8   29 o  105.802   6.9305  130.381   16.717   0.0000   0.0000  130.381   16.717  ?   ?   105.802   6.9305 0.000000 6.930547 
1 1 1  -13   -8   30 o  123.585   13.316  186.618   37.132   0.0000   0.0000  186.618   37.132  ?   ?   123.585   13.316 0.000000 13.31626 
1 1 1  -13   -8   31 o  134.808   12.870  223.260   39.290   0.0000   0.0000  223.260   39.290  ?   ?   134.808   12.870 0.000000 12.86952 
1 1 1  -13   -8   33 o   89.075   7.3579   94.293   14.891   0.0000   0.0000   94.293   14.891  ?   ?    89.075   7.3579 0.000000 7.357949 
1 1 1  -13   -8   34 o  107.118   9.0000  139.500   21.896   0.0000   0.0000  139.500   21.896  ?   ?   107.118   9.0000 0.000000 9.000045 
1 1 1  -13   -8   35 o   38.757   10.790   19.424   9.9391   0.0000   0.0000   19.424   9.9391  ?   ?    38.757   10.790 0.000000 10.79039 
1 1 1  -13   -8   36 o   34.897   10.160   15.683   8.6182   0.0000   0.0000   15.683   8.6182  ?   ?    34.897   10.160 0.000000 10.15971 
1 1 1  -13   -8   37 o   37.023   11.403   18.131   10.629   0.0000   0.0000   18.131   10.629  ?   ?    37.023   11.403 0.000000 11.40328 
1 1 1  -13   -8   38 o   30.728   10.933   11.659   9.6861   0.0000   0.0000   11.659   9.6861  ?   ?    30.728   10.933 0.000000 10.93272 
1 1 1  -13   -8   39 o   77.273   8.3638   75.436   14.580   0.0000   0.0000   75.436   14.580  ?   ?    77.273   8.3638 0.000000 8.363814 
1 1 1  -13   -7    1 o  710.084   24.044  5814.76  390.837   0.0000   0.0000  5814.76  390.837  ?   ?   710.084   24.044 0.000000 24.04436 
1 1 1  -13   -7    2 o  606.827   20.984  4240.52  291.466   0.0000   0.0000  4240.52  291.466  ?   ?   606.827   20.984 0.000000 20.98352 
1 1 1  -13   -7    3 o  768.658   18.154  6789.13  319.901  7021.24  451.870  6555.91  452.948  780.375   25.292  753.873   26.249 26.50159 36.45145 
1 1 1  -13   -7    4 o  578.616   14.196  3843.28  188.309  3961.42  265.781  3724.21  266.840  586.695   19.789  568.753   20.499 17.94208 28.49289 
1 1 1  -13   -7    5 o  264.256   8.3801  801.657   50.702  807.944   71.126  795.162   72.295  265.096   11.733  262.967   12.024 2.129486 16.80009 
1 1 1  -13   -7    6 o  522.928   13.061  3138.71  156.575  3053.97  220.544  3224.84  222.327  515.111   18.708  529.385   18.348 -14.27332 26.20315 
1 1 1  -13   -7    7 o  762.788   17.966  6687.97  314.169  6317.20  442.953  7063.30  445.663  739.730   26.162  782.508   24.875 -42.77802 36.10032 
1 1 1  -13   -7    8 o  865.938   20.205  8628.30  401.102  8427.25  565.713  8831.54  568.787  853.576   28.952  873.974   28.427 -20.39783 40.57499 
1 1 1  -13   -7    9 f  843.288   28.054  8228.94  541.589  8228.94  541.589   0.0000   0.0000  843.288   28.054  ?   ?  0.000000 28.05432 
1 1 1  -13   -7   10 o  526.660   18.583  3196.85  224.013  3196.85  224.013   0.0000   0.0000  526.660   18.583  ?   ?  0.000000 18.58340 
1 1 1  -13   -7   11 o  218.877   7.9188  550.348   39.668  545.148   54.361  556.271   58.015  217.619   10.932  219.779   11.555 -2.160278 15.90694 
1 1 1  -13   -7   12 o  354.116   9.8347  1440.99   79.760   0.0000   0.0000  1440.99   79.760  ?   ?   354.116   9.8347 0.000000 9.834671 
1 1 1  -13   -7   13 o  150.501   7.0452  260.488   24.240   0.0000   0.0000  260.488   24.240  ?   ?   150.501   7.0452 0.000000 7.045200 
1 1 1  -13   -7   14 o  270.124   8.5327  838.906   52.772   0.0000   0.0000  838.906   52.772  ?   ?   270.124   8.5327 0.000000 8.532720 
1 1 1  -13   -7   15 o  224.881   7.8690  581.578   40.504   0.0000   0.0000  581.578   40.504  ?   ?   224.881   7.8690 0.000000 7.869031 
1 1 1  -13   -7   16 o  510.411   12.862  3007.64  150.382   0.0000   0.0000  3007.64  150.382  ?   ?   510.411   12.862 0.000000 12.86245 
1 1 1  -13   -7   17 o  366.512   9.9944  1547.99   83.896   0.0000   0.0000  1547.99   83.896  ?   ?   366.512   9.9944 0.000000 9.994450 
1 1 1  -13   -7   18 o  252.895   12.520  740.897   72.360   0.0000   0.0000  740.897   72.360  ?   ?   252.895   12.520 0.000000 12.52025 
1 1 1  -13   -7   19 o  189.541   11.507  416.528   49.762   0.0000   0.0000  416.528   49.762  ?   ?   189.541   11.507 0.000000 11.50652 
1 1 1  -13   -7   20 o  159.681   7.0129  293.824   25.609   0.0000   0.0000  293.824   25.609  ?   ?   159.681   7.0129 0.000000 7.012854 
1 1 1  -13   -7   21 f  311.823   8.9938  1122.60   64.224   0.0000   0.0000  1122.60   64.224  ?   ?   311.823   8.9938 0.000000 8.993782 
1 1 1  -13   -7   22 o  225.676   7.7308  587.569   39.936   0.0000   0.0000  587.569   39.936  ?   ?   225.676   7.7308 0.000000 7.730751 
1 1 1  -13   -7   23 o   82.782   8.3594   79.879   15.647   0.0000   0.0000   79.879   15.647  ?   ?    82.782   8.3594 0.000000 8.359410 
1 1 1  -13   -7   24 o  167.786   9.1629  326.538   35.110   0.0000   0.0000  326.538   35.110  ?   ?   167.786   9.1629 0.000000 9.162885 
1 1 1  -13   -7   25 o   61.305   7.6793   44.048   10.556   0.0000   0.0000   44.048   10.556  ?   ?    61.305   7.6793 0.000000 7.679266 
1 1 1  -13   -7   26 o  171.346   7.1261  339.464   27.930   0.0000   0.0000  339.464   27.930  ?   ?   171.346   7.1261 0.000000 7.126072 
1 1 1  -13   -7   27 o   44.856   8.3789   24.052   8.2993   0.0000   0.0000   24.052   8.2993  ?   ?    44.856   8.3789 0.000000 8.378897 
1 1 1  -13   -7   28 o  189.104   7.4715  414.920   32.326   0.0000   0.0000  414.920   32.326  ?   ?   189.104   7.4715 0.000000 7.471478 
1 1 1  -13   -7   29 o  123.326   7.0741  176.989   19.916   0.0000   0.0000  176.989   19.916  ?   ?   123.326   7.0741 0.000000 7.074133 
1 1 1  -13   -7   30 o   67.099   7.8829   53.260   11.895   0.0000   0.0000   53.260   11.895  ?   ?    67.099   7.8829 0.000000 7.882931 
1 1 1  -13   -7   32 o   60.453   15.556   48.174   21.682   0.0000   0.0000   48.174   21.682  ?   ?    60.453   15.556 0.000000 15.55573 
1 1 1  -13   -7   33 o  149.510   7.3535  264.339   25.126   0.0000   0.0000  264.339   25.126  ?   ?   149.510   7.3535 0.000000 7.353504 
1 1 1  -13   -7   34 o   53.241   9.6698   35.339   11.368   0.0000   0.0000   35.339   11.368  ?   ?    53.241   9.6698 0.000000 9.669794 
1 1 1  -13   -7   35 o   65.334   9.3677   53.039   13.630   0.0000   0.0000   53.039   13.630  ?   ?    65.334   9.3677 0.000000 9.367725 
1 1 1  -13   -7   36 o   83.182   9.9045   86.981   18.516   0.0000   0.0000   86.981   18.516  ?   ?    83.182   9.9045 0.000000 9.904503 
1 1 1  -13   -7   37 o   57.441   10.077   42.383   12.786   0.0000   0.0000   42.383   12.786  ?   ?    57.441   10.077 0.000000 10.07746 
1 1 1  -13   -7   38 o   46.111   11.269   28.824   11.810   0.0000   0.0000   28.824   11.810  ?   ?    46.111   11.269 0.000000 11.26948 
1 1 1  -13   -7   39 o   24.341   10.164   3.6530   9.4572   0.0000   0.0000   3.6530   9.4572  ?   ?    24.341   10.164 0.000000 10.16430 
1 1 1  -13   -6    1 o  596.334   20.694  4096.11  282.466   0.0000   0.0000  4096.11  282.466  ?   ?   596.334   20.694 0.000000 20.69359 
1 1 1  -13   -6    2 o  819.739   27.361  7756.41  513.451   0.0000   0.0000  7756.41  513.451  ?   ?   819.739   27.361 0.000000 27.36108 
1 1 1  -13   -6    3 o  413.952   15.583  1970.45  147.609   0.0000   0.0000  1970.45  147.609  ?   ?   413.952   15.583 0.000000 15.58256 
1 1 1  -13   -6    4 o  547.683   13.565  3442.78  170.309  3502.10  240.342  3382.96  241.367  551.698   19.032  542.174   19.451 9.523804 27.21314 
1 1 1  -13   -6    5 o  346.387   9.7307  1377.33   77.192  1286.87  108.679  1469.43  109.659  334.517   14.204  357.559   13.402 -23.04129 19.52877 
1 1 1  -13   -6    6 o  578.513   14.199  3842.20  188.314  3869.58  265.618  3814.52  267.019  579.778   20.015  575.602   20.267 4.176270 28.48433 
1 1 1  -13   -6    7 o  510.653   12.873  2995.02  150.575  3057.75  212.115  2931.31  213.784  515.485   17.977  504.642   18.511 10.84311 25.80382 
1 1 1  -13   -6    8 o  856.936   20.013  8448.12  393.156  8197.02  554.704  8701.59  557.318  841.980   28.781  867.721   28.054 -25.74152 40.19141 
1 1 1  -13   -6    9 o  659.620   22.477  5018.99  339.389  5018.99  339.389   0.0000   0.0000  659.620   22.477  ?   ?  0.000000 22.47711 
1 1 1  -13   -6   10 o  683.773   23.216  5399.81  363.391  5399.81  363.391   0.0000   0.0000  683.773   23.216  ?   ?  0.000000 23.21630 
1 1 1  -13   -6   12 o  342.918   7.8202  1349.32   61.477  1400.28  106.035  1323.52   75.452  348.730   13.288  339.387   9.7079 9.342529 16.45633 
1 1 1  -13   -6   13 o   12.560   5.9635  -5.8416   4.6442   0.0000   0.0000  -5.8416   4.6442  ?   ?    12.560   5.9635 0.000000 5.963504 
1 1 1  -13   -6   14 o  144.551   6.8368  240.342   22.591   0.0000   0.0000  240.342   22.591  ?   ?   144.551   6.8368 0.000000 6.836787 
1 1 1  -13   -6   15 f  220.855   7.7872  560.888   39.365   0.0000   0.0000  560.888   39.365  ?   ?   220.855   7.7872 0.000000 7.787241 
1 1 1  -13   -6   16 o  312.865   9.0068  1126.40   64.532   0.0000   0.0000  1126.40   64.532  ?   ?   312.865   9.0068 0.000000 9.006798 
1 1 1  -13   -6   17 o   51.113   7.6234   30.678   8.6598   0.0000   0.0000   30.678   8.6598  ?   ?    51.113   7.6234 0.000000 7.623353 
1 1 1  -13   -6   18 o  175.538   7.1443  354.694   28.689   0.0000   0.0000  354.694   28.689  ?   ?   175.538   7.1443 0.000000 7.144297 
1 1 1  -13   -6   19 o  223.715   12.072  580.139   61.680   0.0000   0.0000  580.139   61.680  ?   ?   223.715   12.072 0.000000 12.07152 
1 1 1  -13   -6   20 o  356.598   14.894  1481.88  121.487   0.0000   0.0000  1481.88  121.487  ?   ?   356.598   14.894 0.000000 14.89388 
1 1 1  -13   -6   21 o  102.099   6.8147  120.439   15.859   0.0000   0.0000  120.439   15.859  ?   ?   102.099   6.8147 0.000000 6.814675 
1 1 1  -13   -6   22 o  180.485   7.4332  375.799   30.689   0.0000   0.0000  375.799   30.689  ?   ?   180.485   7.4332 0.000000 7.433250 
1 1 1  -13   -6   23 o  176.841   7.2111  360.832   29.172   0.0000   0.0000  360.832   29.172  ?   ?   176.841   7.2111 0.000000 7.211146 
1 1 1  -13   -6   24 f  123.410   8.5340  176.715   23.995   0.0000   0.0000  176.715   23.995  ?   ?   123.410   8.5340 0.000000 8.533976 
1 1 1  -13   -6   25 o  156.364   8.9702  283.804   32.019   0.0000   0.0000  283.804   32.019  ?   ?   156.364   8.9702 0.000000 8.970153 
1 1 1  -13   -6   26 f  214.322   7.8388  531.548   38.449   0.0000   0.0000  531.548   38.449  ?   ?   214.322   7.8388 0.000000 7.838798 
1 1 1  -13   -6   27 o  138.863   7.0203  223.255   22.276   0.0000   0.0000  223.255   22.276  ?   ?   138.863   7.0203 0.000000 7.020308 
1 1 1  -13   -6   28 o  120.044   7.0192  167.251   19.232   0.0000   0.0000  167.251   19.232  ?   ?   120.044   7.0192 0.000000 7.019162 
1 1 1  -13   -6   29 o  179.311   7.4161  373.888   30.419   0.0000   0.0000  373.888   30.419  ?   ?   179.311   7.4161 0.000000 7.416114 
1 1 1  -13   -6   30 o  132.341   13.011  212.521   38.964   0.0000   0.0000  212.521   38.964  ?   ?   132.341   13.011 0.000000 13.01109 
1 1 1  -13   -6   31 o  107.716   7.1545  136.026   17.567   0.0000   0.0000  136.026   17.567  ?   ?   107.716   7.1545 0.000000 7.154460 
1 1 1  -13   -6   32 o   72.204   15.718   68.285   25.277   0.0000   0.0000   68.285   25.277  ?   ?    72.204   15.718 0.000000 15.71796 
1 1 1  -13   -6   33 o   33.391   14.024   5.2610   18.161   0.0000   0.0000   5.2610   18.161  ?   ?    33.391   14.024 0.000000 14.02384 
1 1 1  -13   -6   34 o  100.796   7.3141  120.954   16.786   0.0000   0.0000  120.954   16.786  ?   ?   100.796   7.3141 0.000000 7.314085 
1 1 1  -13   -6   35 o   97.818   8.0007  115.550   17.784   0.0000   0.0000  115.550   17.784  ?   ?    97.818   8.0007 0.000000 8.000705 
1 1 1  -13   -6   36 f   92.233   9.5711  105.906   19.943   0.0000   0.0000  105.906   19.943  ?   ?    92.233   9.5711 0.000000 9.571064 
1 1 1  -13   -6   37 o   42.313   12.064   24.087   12.272   0.0000   0.0000   24.087   12.272  ?   ?    42.313   12.064 0.000000 12.06397 
1 1 1  -13   -6   38 o   45.529   11.824   28.388   12.450   0.0000   0.0000   28.388   12.450  ?   ?    45.529   11.824 0.000000 11.82408 
1 1 1  -13   -6   39 o   30.716   11.606   11.087   11.178   0.0000   0.0000   11.087   11.178  ?   ?    30.716   11.606 0.000000 11.60567 
1 1 1  -13   -5    1 o  1103.30   36.218 14125.11  914.814   0.0000   0.0000 14125.11  914.814  ?   ?   1103.30   36.218 0.000000 36.21846 
1 1 1  -13   -5    2 o  275.596   12.177  873.304   76.740   0.0000   0.0000  873.304   76.740  ?   ?   275.596   12.177 0.000000 12.17655 
1 1 1  -13   -5    3 o  583.256   20.318  3915.82  271.249   0.0000   0.0000  3915.82  271.249  ?   ?   583.256   20.318 0.000000 20.31764 
1 1 1  -13   -5    4 o  735.118   24.798  6228.33  417.295   0.0000   0.0000  6228.33  417.295  ?   ?   735.118   24.798 0.000000 24.79757 
1 1 1  -13   -5    5 o  437.362   11.427  2196.13  114.472  2253.16  161.409  2138.41  162.371  442.673   15.931  431.192   16.456 11.48053 22.90473 
1 1 1  -13   -5    6 o  1012.38   23.412 11796.85  543.354 11970.94  767.836 11622.23  769.002  1017.22   32.971  1002.13   33.521 15.09625 47.01826 
1 1 1  -13   -5    7 o  956.576   22.199 10530.66  486.804 10574.53  687.746 10486.62  689.147  956.140   31.419  952.098   31.618 4.041382 44.57434 
1 1 1  -13   -5    8 o  836.080   27.845  8076.68  532.954  8076.68  532.954   0.0000   0.0000  836.080   27.845  ?   ?  0.000000 27.84512 
1 1 1  -13   -5    9 o  799.364   18.789  7350.21  344.300  7066.57  485.644  7636.83  488.194  781.827   27.137  813.023   26.228 -31.19556 37.74022 
1 1 1  -13   -5   10 o  219.191   10.849  552.798   54.347  552.798   54.347   0.0000   0.0000  219.191   10.849  ?   ?  0.000000 10.84939 
1 1 1  -13   -5   11 o  304.350   12.735  1065.96   88.654  1065.96   88.654   0.0000   0.0000  304.350   12.735  ?   ?  0.000000 12.73463 
1 1 1  -13   -5   12 o  445.581   16.377  2289.22  167.000  2289.22  167.000   0.0000   0.0000  445.581   16.377  ?   ?  0.000000 16.37686 
1 1 1  -13   -5   13 o  515.135   18.712  3068.50  220.609   0.0000   0.0000  3068.50  220.609  ?   ?   515.135   18.712 0.000000 18.71225 
1 1 1  -13   -5   14 o  392.485   10.414  1771.98   93.617   0.0000   0.0000  1771.98   93.617  ?   ?   392.485   10.414 0.000000 10.41394 
1 1 1  -13   -5   15 o  298.701   9.1639  1026.38   62.676   0.0000   0.0000  1026.38   62.676  ?   ?   298.701   9.1639 0.000000 9.163859 
1 1 1  -13   -5   16 o  449.832   11.781  2333.03  121.382   0.0000   0.0000  2333.03  121.382  ?   ?   449.832   11.781 0.000000 11.78086 
1 1 1  -13   -5   17 o  206.412   7.5455  490.223   35.645   0.0000   0.0000  490.223   35.645  ?   ?   206.412   7.5455 0.000000 7.545545 
1 1 1  -13   -5   18 o  147.654   6.9695  251.055   23.525   0.0000   0.0000  251.055   23.525  ?   ?   147.654   6.9695 0.000000 6.969523 
1 1 1  -13   -5   19 o  345.645   9.7556  1377.83   77.224   0.0000   0.0000  1377.83   77.224  ?   ?   345.645   9.7556 0.000000 9.755645 
1 1 1  -13   -5   22 o  226.301   7.8114  590.729   40.464   0.0000   0.0000  590.729   40.464  ?   ?   226.301   7.8114 0.000000 7.811408 
1 1 1  -13   -5   23 o  145.714   6.7856  244.941   22.604   0.0000   0.0000  244.941   22.604  ?   ?   145.714   6.7856 0.000000 6.785573 
1 1 1  -13   -5   24 o  143.232   6.8758  236.818   22.511   0.0000   0.0000  236.818   22.511  ?   ?   143.232   6.8758 0.000000 6.875784 
1 1 1  -13   -5   25 o  220.557   10.224  565.437   51.555   0.0000   0.0000  565.437   51.555  ?   ?   220.557   10.224 0.000000 10.22427 
1 1 1  -13   -5   26 o  191.203   9.6042  425.131   41.963   0.0000   0.0000  425.131   41.963  ?   ?   191.203   9.6042 0.000000 9.604250 
1 1 1  -13   -5   27 o  168.915   7.2870  330.256   28.151   0.0000   0.0000  330.256   28.151  ?   ?   168.915   7.2870 0.000000 7.287031 
1 1 1  -13   -5   28 o  255.611   8.3727  759.286   48.996   0.0000   0.0000  759.286   48.996  ?   ?   255.611   8.3727 0.000000 8.372721 
1 1 1  -13   -5   29 o  202.749   7.5986  478.047   35.255   0.0000   0.0000  478.047   35.255  ?   ?   202.749   7.5986 0.000000 7.598570 
1 1 1  -13   -5   30 o  194.468   9.7773  446.539   43.448   0.0000   0.0000  446.539   43.448  ?   ?   194.468   9.7773 0.000000 9.777297 
1 1 1  -13   -5   31 o  130.029   7.2660  198.003   21.573   0.0000   0.0000  198.003   21.573  ?   ?   130.029   7.2660 0.000000 7.266011 
1 1 1  -13   -5   32 o   97.487   7.1726  111.919   15.917   0.0000   0.0000  111.919   15.917  ?   ?    97.487   7.1726 0.000000 7.172594 
1 1 1  -13   -5   33 o   79.179   15.287   82.344   26.744   0.0000   0.0000   82.344   26.744  ?   ?    79.179   15.287 0.000000 15.28738 
1 1 1  -13   -5   34 o   95.678   14.634  120.343   31.078   0.0000   0.0000  120.343   31.078  ?   ?    95.678   14.634 0.000000 14.63359 
1 1 1  -13   -5   35 o   31.912   11.070   11.980   9.8881   0.0000   0.0000   11.980   9.8881  ?   ?    31.912   11.070 0.000000 11.07035 
1 1 1  -13   -5   36 o   46.749   11.194   28.574   11.838   0.0000   0.0000   28.574   11.838  ?   ?    46.749   11.194 0.000000 11.19448 
1 1 1  -13   -5   37 o   58.262   11.871   44.998   15.317   0.0000   0.0000   44.998   15.317  ?   ?    58.262   11.871 0.000000 11.87118 
1 1 1  -13   -5   38 o   28.596   11.172   8.1539   10.602   0.0000   0.0000   8.1539   10.602  ?   ?    28.596   11.172 0.000000 11.17247 
1 1 1  -13   -5   39 o   90.083   8.6120  101.984   17.568   0.0000   0.0000  101.984   17.568  ?   ?    90.083   8.6120 0.000000 8.611979 
1 1 1  -13   -4    1 o  244.290   8.0785  685.167   45.179  670.542   63.776  699.900   64.010  241.456   11.555  246.711   11.348 -5.255341 16.19589 
1 1 1  -13   -4    2 o  147.122   9.8301  249.388   32.964   0.0000   0.0000  249.388   32.964  ?   ?   147.122   9.8301 0.000000 9.830135 
1 1 1  -13   -4    3 o  477.421   17.327  2621.66  189.328   0.0000   0.0000  2621.66  189.328  ?   ?   477.421   17.327 0.000000 17.32747 
1 1 1  -13   -4    4 o  1205.17   39.384 16845.93  1086.63   0.0000   0.0000 16845.93  1086.63  ?   ?   1205.17   39.384 0.000000 39.38370 
1 1 1  -13   -4    5 o  419.435   15.771  2022.90  151.373   0.0000   0.0000  2022.90  151.373  ?   ?   419.435   15.771 0.000000 15.77096 
1 1 1  -13   -4    6 o  628.625   15.231  4537.36  219.488  4571.83  309.860  4502.65  310.948  630.107   21.483  625.284   21.726 4.823303 30.55334 
1 1 1  -13   -4    7 o  767.981   25.766  6803.85  452.974  6803.85  452.974   0.0000   0.0000  767.981   25.766  ?   ?  0.000000 25.76553 
1 1 1  -13   -4    8 o  703.782   16.822  5691.42  271.411  5832.75  383.143  5549.06  384.526  711.243   23.531  693.589   24.221 17.65393 33.76933 
1 1 1  -13   -4    9 o  167.909   7.2240  323.923   27.742  342.109   38.858  305.018   39.618  172.397   9.8735  162.687   10.682 9.710068 14.54613 
1 1 1  -13   -4   10 o  428.704   16.165  2115.89  158.585   0.0000   0.0000  2115.89  158.585  ?   ?   428.704   16.165 0.000000 16.16529 
1 1 1  -13   -4   11 o  946.554   31.397 10418.34  680.348 10418.34  680.348   0.0000   0.0000  946.554   31.397  ?   ?  0.000000 31.39698 
1 1 1  -13   -4   12 o  455.676   16.684  2394.36  173.988  2394.36  173.988   0.0000   0.0000  455.676   16.684  ?   ?  0.000000 16.68385 
1 1 1  -13   -4   13 o  291.896   12.520  981.648   83.584  981.648   83.584   0.0000   0.0000  291.896   12.520  ?   ?  0.000000 12.52007 
1 1 1  -13   -4   14 f  744.089   17.905  6399.21  305.413   0.0000   0.0000  6399.21  305.413  ?   ?   744.089   17.905 0.000000 17.90453 
1 1 1  -13   -4   15 o  292.329   8.9608  982.896   59.980   0.0000   0.0000  982.896   59.980  ?   ?   292.329   8.9608 0.000000 8.960812 
1 1 1  -13   -4   16 o  184.658   7.4481  392.280   31.465   0.0000   0.0000  392.280   31.465  ?   ?   184.658   7.4481 0.000000 7.448122 
1 1 1  -13   -4   17 o  165.579   7.2402  315.557   27.416   0.0000   0.0000  315.557   27.416  ?   ?   165.579   7.2402 0.000000 7.240234 
1 1 1  -13   -4   18 o  337.539   9.6345  1312.90   74.474   0.0000   0.0000  1312.90   74.474  ?   ?   337.539   9.6345 0.000000 9.634466 
1 1 1  -13   -4   19 o  239.376   7.9030  659.774   43.309   0.0000   0.0000  659.774   43.309  ?   ?   239.376   7.9030 0.000000 7.902963 
1 1 1  -13   -4   20 o  304.250   8.9256  1067.41   62.187   0.0000   0.0000  1067.41   62.187  ?   ?   304.250   8.9256 0.000000 8.925621 
1 1 1  -13   -4   21 o  306.805   13.837  1096.31   97.073   0.0000   0.0000  1096.31   97.073  ?   ?   306.805   13.837 0.000000 13.83740 
1 1 1  -13   -4   22 o   99.743   11.780  116.883   26.415   0.0000   0.0000  116.883   26.415  ?   ?    99.743   11.780 0.000000 11.77957 
1 1 1  -13   -4   23 o  175.856   7.3126  356.810   29.416   0.0000   0.0000  356.810   29.416  ?   ?   175.856   7.3126 0.000000 7.312618 
1 1 1  -13   -4   24 o  290.864   9.1002  978.652   60.605   0.0000   0.0000  978.652   60.605  ?   ?   290.864   9.1002 0.000000 9.100214 
1 1 1  -13   -4   25 o  318.137   9.2797  1172.31   67.606   0.0000   0.0000  1172.31   67.606  ?   ?   318.137   9.2797 0.000000 9.279720 
1 1 1  -13   -4   26 o  201.326   9.8014  471.365   45.100   0.0000   0.0000  471.365   45.100  ?   ?   201.326   9.8014 0.000000 9.801402 
1 1 1  -13   -4   27 o  212.076   10.063  524.390   48.784   0.0000   0.0000  524.390   48.784  ?   ?   212.076   10.063 0.000000 10.06294 
1 1 1  -13   -4   28 o   91.979   7.0129   98.381   14.676   0.0000   0.0000   98.381   14.676  ?   ?    91.979   7.0129 0.000000 7.012924 
1 1 1  -13   -4   30 o  116.341   6.9199  157.803   18.372   0.0000   0.0000  157.803   18.372  ?   ?   116.341   6.9199 0.000000 6.919898 
1 1 1  -13   -4   31 o   54.827   10.046   36.668   12.161   0.0000   0.0000   36.668   12.161  ?   ?    54.827   10.046 0.000000 10.04593 
1 1 1  -13   -4   32 o   50.957   8.9774   31.590   10.104   0.0000   0.0000   31.590   10.104  ?   ?    50.957   8.9774 0.000000 8.977404 
1 1 1  -13   -4   33 o   75.037   7.4051   66.906   12.572   0.0000   0.0000   66.906   12.572  ?   ?    75.037   7.4051 0.000000 7.405083 
1 1 1  -13   -4   34 o   95.708   17.487  126.282   36.954   0.0000   0.0000  126.282   36.954  ?   ?    95.708   17.487 0.000000 17.48688 
1 1 1  -13   -4   35 o   70.004   18.686   72.590   30.548   0.0000   0.0000   72.590   30.548  ?   ?    70.004   18.686 0.000000 18.68639 
1 1 1  -13   -4   36 o   86.857   8.1300   91.692   16.000   0.0000   0.0000   91.692   16.000  ?   ?    86.857   8.1300 0.000000 8.129966 
1 1 1  -13   -4   37 o   68.092   8.4115   57.166   12.851   0.0000   0.0000   57.166   12.851  ?   ?    68.092   8.4115 0.000000 8.411466 
1 1 1  -13   -4   38 o   71.018   10.869   65.873   17.133   0.0000   0.0000   65.873   17.133  ?   ?    71.018   10.869 0.000000 10.86918 
1 1 1  -13   -4   39 o   85.317   10.342   94.652   19.814   0.0000   0.0000   94.652   19.814  ?   ?    85.317   10.342 0.000000 10.34173 
1 1 1  -13   -3    1 o  317.254   9.2592  1155.47   67.269  1232.56   95.103  1078.29   95.163  327.459   12.693  306.180   13.592 21.27872 18.59686 
1 1 1  -13   -3    2 o  642.480   15.511  4739.92  228.458  4815.32  322.952  4664.40  323.224  646.637   21.817  636.360   22.191 10.27728 31.11930 
1 1 1  -13   -3    3 o  522.054   18.569  3135.41  221.878   0.0000   0.0000  3135.41  221.878  ?   ?   522.054   18.569 0.000000 18.56913 
1 1 1  -13   -3    4 o  1316.22   42.923 20128.57  1293.41   0.0000   0.0000 20128.57  1293.41  ?   ?   1316.22   42.923 0.000000 42.92306 
1 1 1  -13   -3    5 o  798.766   26.740  7357.83  488.959   0.0000   0.0000  7357.83  488.959  ?   ?   798.766   26.740 0.000000 26.74034 
1 1 1  -13   -3    6 o  813.524   27.141  7635.37  505.451  7635.37  505.451   0.0000   0.0000  813.524   27.141  ?   ?  0.000000 27.14053 
1 1 1  -13   -3    7 o  638.342   15.445  4679.45  226.024  4712.78  319.066  4645.88  320.228  639.648   21.791  635.052   22.030 4.595886 30.98633 
1 1 1  -13   -3    8 o  264.778   8.4638  804.903   51.308  826.119   72.173  783.226   72.954  268.046   11.774  260.948   12.229 7.098175 16.97616 
1 1 1  -13   -3    9 o  332.392   13.644  1270.83  103.746   0.0000   0.0000  1270.83  103.746  ?   ?   332.392   13.644 0.000000 13.64405 
1 1 1  -13   -3   10 o  421.623   11.186  2041.92  108.021  1978.82  151.855  2106.54  153.691  414.589   16.008  427.814   15.698 -13.22458 22.42010 
1 1 1  -13   -3   11 o  194.014   7.5682  432.446   33.596  407.851   46.374  459.615   48.739  188.176   10.795  199.807   10.679 -11.63116 15.18514 
1 1 1  -13   -3   12 o  890.743   29.739  9239.83  606.405  9239.83  606.405   0.0000   0.0000  890.743   29.739  ?   ?  0.000000 29.73862 
1 1 1  -13   -3   13 o  287.208   12.414  950.331   81.540  950.331   81.540   0.0000   0.0000  287.208   12.414  ?   ?  0.000000 12.41378 
1 1 1  -13   -3   14 o  459.275   11.989  2428.40  126.123  2467.00  176.768  2388.36  180.007  461.964   16.719  454.392   17.312 7.571442 24.06751 
1 1 1  -13   -3   15 o  535.756   13.719  3311.43  168.357   0.0000   0.0000  3311.43  168.357  ?   ?   535.756   13.719 0.000000 13.71903 
1 1 1  -13   -3   16 o  279.186   8.5576  896.647   54.705   0.0000   0.0000  896.647   54.705  ?   ?   279.186   8.5576 0.000000 8.557583 
1 1 1  -13   -3   17 o  332.040   9.6041  1269.72   73.028   0.0000   0.0000  1269.72   73.028  ?   ?   332.040   9.6041 0.000000 9.604106 
1 1 1  -13   -3   18 o  304.606   9.1075  1068.72   63.526   0.0000   0.0000  1068.72   63.526  ?   ?   304.606   9.1075 0.000000 9.107532 
1 1 1  -13   -3   19 o  126.819   6.7883  185.336   19.663   0.0000   0.0000  185.336   19.663  ?   ?   126.819   6.7883 0.000000 6.788301 
1 1 1  -13   -3   20 o  255.604   8.2157  752.862   48.078   0.0000   0.0000  752.862   48.078  ?   ?   255.604   8.2157 0.000000 8.215718 
1 1 1  -13   -3   21 o   77.955   6.9346   70.447   12.263   0.0000   0.0000   70.447   12.263  ?   ?    77.955   6.9346 0.000000 6.934574 
1 1 1  -13   -3   22 o   49.572   14.847   29.004   18.192   0.0000   0.0000   29.004   18.192  ?   ?    49.572   14.847 0.000000 14.84725 
1 1 1  -13   -3   23 o   48.503   14.233   27.948   16.856   0.0000   0.0000   27.948   16.856  ?   ?    48.503   14.233 0.000000 14.23293 
1 1 1  -13   -3   24 f   94.726   6.9515  103.885   14.990   0.0000   0.0000  103.885   14.990  ?   ?    94.726   6.9515 0.000000 6.951510 
1 1 1  -13   -3   25 o  315.716   9.3382  1154.52   67.512   0.0000   0.0000  1154.52   67.512  ?   ?   315.716   9.3382 0.000000 9.338209 
1 1 1  -13   -3   26 o  125.481   6.9739  182.128   19.982   0.0000   0.0000  182.128   19.982  ?   ?   125.481   6.9739 0.000000 6.973876 
1 1 1  -13   -3   27 o  202.230   9.8310  476.508   45.440   0.0000   0.0000  476.508   45.440  ?   ?   202.230   9.8310 0.000000 9.830956 
1 1 1  -13   -3   29 o  150.126   7.1149  261.828   24.416   0.0000   0.0000  261.828   24.416  ?   ?   150.126   7.1149 0.000000 7.114850 
1 1 1  -13   -3   30 o  144.918   7.1420  244.771   23.654   0.0000   0.0000  244.771   23.654  ?   ?   144.918   7.1420 0.000000 7.141950 
1 1 1  -13   -3   31 o  160.936   7.3417  302.982   27.015   0.0000   0.0000  302.982   27.015  ?   ?   160.936   7.3417 0.000000 7.341651 
1 1 1  -13   -3   32 f   52.103   8.3343   32.739   9.6194   0.0000   0.0000   32.739   9.6194  ?   ?    52.103   8.3343 0.000000 8.334284 
1 1 1  -13   -3   33 o   56.302   9.0283   38.622   11.259   0.0000   0.0000   38.622   11.259  ?   ?    56.302   9.0283 0.000000 9.028255 
1 1 1  -13   -3   34 o   73.693   8.2660   65.473   13.724   0.0000   0.0000   65.473   13.724  ?   ?    73.693   8.2660 0.000000 8.265980 
1 1 1  -13   -3   36 o   77.712   19.715   92.917   35.171   0.0000   0.0000   92.917   35.171  ?   ?    77.712   19.715 0.000000 19.71459 
1 1 1  -13   -3   37 o   58.024   9.5634   42.487   12.278   0.0000   0.0000   42.487   12.278  ?   ?    58.024   9.5634 0.000000 9.563419 
1 1 1  -13   -3   38 o   27.357   10.115   8.2064   8.3984   0.0000   0.0000   8.2064   8.3984  ?   ?    27.357   10.115 0.000000 10.11500 
1 1 1  -13   -3   39 o   40.928   12.731   23.346   13.210   0.0000   0.0000   23.346   13.210  ?   ?    40.928   12.731 0.000000 12.73050 
1 1 1  -13   -2    1 o  689.019   16.497  5453.39  260.578  5365.24  368.461  5541.59  368.564  682.260   23.594  693.455   23.217 -11.19574 33.10133 
1 1 1  -13   -2    2 o  977.151   22.640 10984.82  507.143 11232.33  717.120 10737.20  717.297  985.842   31.773  963.658   32.516 22.18420 45.46204 
1 1 1  -13   -2    3 o  760.670   25.563  6669.20  445.136   0.0000   0.0000  6669.20  445.136  ?   ?   760.670   25.563 0.000000 25.56317 
1 1 1  -13   -2    4 o  582.048   20.290  3898.60  270.320   0.0000   0.0000  3898.60  270.320  ?   ?   582.048   20.290 0.000000 20.29015 
1 1 1  -13   -2    6 o  710.876   24.112  5823.51  392.375   0.0000   0.0000  5823.51  392.375  ?   ?   710.876   24.112 0.000000 24.11226 
1 1 1  -13   -2    7 o  468.398   12.065  2519.32  129.443  2545.78  182.494  2492.53  183.630  470.442   16.949  465.461   17.239 4.981140 24.17573 
1 1 1  -13   -2    8 o  272.260   12.268  852.465   76.373   0.0000   0.0000  852.465   76.373  ?   ?   272.260   12.268 0.000000 12.26799 
1 1 1  -13   -2    9 o  612.689   14.949  4312.22  209.966  4340.91  296.346  4283.29  297.532  613.701   21.095  609.573   21.324 4.128113 29.99585 
1 1 1  -13   -2   10 f  736.029   17.537  6231.26  295.906  6369.61  417.765  6091.96  419.188  742.511   24.577  725.977   25.226 16.53461 35.21899 
1 1 1  -13   -2   11 o  422.898   11.252  2054.93  108.985  2076.64  153.274  2032.73  154.996  424.631   15.773  420.067   16.125 4.563904 22.55692 
1 1 1  -13   -2   12 o  687.915   16.557  5449.65  261.098  5511.33  368.051  5387.15  370.457  689.839   23.307  681.884   23.735 7.954956 33.26514 
1 1 1  -13   -2   13 o  101.633   9.9314  119.769   22.844  119.769   22.844   0.0000   0.0000  101.633   9.9314  ?   ?  0.000000 9.931422 
1 1 1  -13   -2   14 f  438.861   16.314  2225.87  163.844  2225.87  163.844   0.0000   0.0000  438.861   16.314  ?   ?  0.000000 16.31405 
1 1 1  -13   -2   15 o  532.756   10.912  3265.37  133.272  3147.54  230.781  3324.33  163.242  520.646   19.369  537.072   13.259 -16.42664 23.47271 
1 1 1  -13   -2   16 o  285.254   8.6585  936.085   56.555   0.0000   0.0000  936.085   56.555  ?   ?   285.254   8.6585 0.000000 8.658536 
1 1 1  -13   -2   17 o   90.991   6.8109   95.614   14.104   0.0000   0.0000   95.614   14.104  ?   ?    90.991   6.8109 0.000000 6.810942 
1 1 1  -13   -2   18 o  218.961   7.6730  551.763   38.456   0.0000   0.0000  551.763   38.456  ?   ?   218.961   7.6730 0.000000 7.673017 
1 1 1  -13   -2   19 o  155.960   6.9798  280.095   24.892   0.0000   0.0000  280.095   24.892  ?   ?   155.960   6.9798 0.000000 6.979794 
1 1 1  -13   -2   20 o  255.305   8.3114  751.167   48.580   0.0000   0.0000  751.167   48.580  ?   ?   255.305   8.3114 0.000000 8.311399 
1 1 1  -13   -2   21 o  418.301   11.283  2025.46  108.099   0.0000   0.0000  2025.46  108.099  ?   ?   418.301   11.283 0.000000 11.28317 
1 1 1  -13   -2   22 o  216.300   7.5910  539.397   37.582   0.0000   0.0000  539.397   37.582  ?   ?   216.300   7.5910 0.000000 7.591003 
1 1 1  -13   -2   23 o  121.999   11.810  174.239   32.618   0.0000   0.0000  174.239   32.618  ?   ?   121.999   11.810 0.000000 11.81038 
1 1 1  -13   -2   24 o  143.270   11.857  240.038   38.594   0.0000   0.0000  240.038   38.594  ?   ?   143.270   11.857 0.000000 11.85697 
1 1 1  -13   -2   25 o  214.569   7.7804  531.898   38.208   0.0000   0.0000  531.898   38.208  ?   ?   214.569   7.7804 0.000000 7.780428 
1 1 1  -13   -2   26 o  223.081   7.9871  575.632   40.780   0.0000   0.0000  575.632   40.780  ?   ?   223.081   7.9871 0.000000 7.987120 
1 1 1  -13   -2   27 o   67.049   15.285   55.287   22.971   0.0000   0.0000   55.287   22.971  ?   ?    67.049   15.285 0.000000 15.28536 
1 1 1  -13   -2   28 o   65.115   8.6433   50.068   12.584   0.0000   0.0000   50.068   12.584  ?   ?    65.115   8.6433 0.000000 8.643272 
1 1 1  -13   -2   29 o   51.935   9.1768   32.379   10.526   0.0000   0.0000   32.379   10.526  ?   ?    51.935   9.1768 0.000000 9.176820 
1 1 1  -13   -2   30 o  100.929   7.0120  118.931   16.123   0.0000   0.0000  118.931   16.123  ?   ?   100.929   7.0120 0.000000 7.011969 
1 1 1  -13   -2   31 f  117.712   6.9498  161.986   18.670   0.0000   0.0000  161.986   18.670  ?   ?   117.712   6.9498 0.000000 6.949841 
1 1 1  -13   -2   32 o   94.400   7.4156  105.063   15.919   0.0000   0.0000  105.063   15.919  ?   ?    94.400   7.4156 0.000000 7.415590 
1 1 1  -13   -2   33 f   74.411   7.7979   66.000   13.105   0.0000   0.0000   66.000   13.105  ?   ?    74.411   7.7979 0.000000 7.797945 
1 1 1  -13   -2   34 o   58.111   8.2216   40.929   10.647   0.0000   0.0000   40.929   10.647  ?   ?    58.111   8.2216 0.000000 8.221557 
1 1 1  -13   -2   35 o   49.271   9.0568   30.161   9.8530   0.0000   0.0000   30.161   9.8530  ?   ?    49.271   9.0568 0.000000 9.056795 
1 1 1  -13   -2   37 o   48.473   17.225   33.882   24.037   0.0000   0.0000   33.882   24.037  ?   ?    48.473   17.225 0.000000 17.22479 
1 1 1  -13   -2   38 o  115.317   7.7697  162.301   20.420   0.0000   0.0000  162.301   20.420  ?   ?   115.317   7.7697 0.000000 7.769707 
1 1 1  -13   -2   39 o   58.515   9.0939   43.512   11.803   0.0000   0.0000   43.512   11.803  ?   ?    58.515   9.0939 0.000000 9.093881 
1 1 1  -13   -1    1 o  690.781   16.544  5480.78  261.993  5483.13  370.520  5478.43  370.508  689.820   23.464  689.522   23.474 0.2976685 33.19030 
1 1 1  -13   -1    2 o  611.961   14.910  4299.17  209.177  4350.91  295.742  4247.38  295.899  614.812   21.014  607.411   21.283 7.400879 29.90921 
1 1 1  -13   -1    3 o  849.813   19.897  8299.39  387.624  8459.05  548.025  8139.55  548.342  856.417   27.951  839.964   28.518 16.45325 39.93180 
1 1 1  -13   -1    5 o  961.204   31.718 10674.33  697.958   0.0000   0.0000 10674.33  697.958  ?   ?   961.204   31.718 0.000000 31.71829 
1 1 1  -13   -1    6 o  1176.73   38.511 16059.44  1037.46   0.0000   0.0000 16059.44  1037.46  ?   ?   1176.73   38.511 0.000000 38.51065 
1 1 1  -13   -1    7 o  279.202   12.370  896.350   78.981   0.0000   0.0000  896.350   78.981  ?   ?   279.202   12.370 0.000000 12.37034 
1 1 1  -13   -1    8 o  750.352   17.815  6471.36  306.438  6578.35  432.786  6363.79  433.952  755.110   25.036  742.584   25.530 12.52637 35.75696 
1 1 1  -13   -1    9 o  498.314   12.701  2852.66  144.974  3037.80  204.446  2665.41  205.608  513.746   17.384  481.031   18.681 32.71518 25.51833 
1 1 1  -13   -1   10 o  370.917   10.283  1580.10   87.356  1571.50  122.895  1588.89  124.196  369.540   14.535  371.574   14.609 -2.034180 20.60791 
1 1 1  -13   -1   11 o  313.563   9.3197  1129.35   66.918  1164.68   93.946  1092.97   95.343  318.132   12.908  308.105   13.532 10.02725 18.70117 
1 1 1  -13   -1   12 o  631.657   15.408  4592.34  223.117  4700.23  314.634  4483.21  316.444  637.416   21.563  622.333   22.216 15.08313 30.96011 
1 1 1  -13   -1   13 o  458.430   11.943  2417.95  125.404  2384.79  176.160  2452.02  178.561  454.411   16.940  460.781   16.933 -6.370026 23.95203 
1 1 1  -13   -1   14 o  282.153   12.387  917.935   79.927  917.935   79.927   0.0000   0.0000  282.153   12.387  ?   ?  0.000000 12.38716 
1 1 1  -13   -1   15 o  349.369   14.001  1409.89  111.910  1409.89  111.910   0.0000   0.0000  349.369   14.001  ?   ?  0.000000 14.00115 
1 1 1  -13   -1   16 o  405.599   10.871  1895.16  100.990   0.0000   0.0000  1895.16  100.990  ?   ?   405.599   10.871 0.000000 10.87114 
1 1 1  -13   -1   17 o  195.847   7.5741  441.367   33.941   0.0000   0.0000  441.367   33.941  ?   ?   195.847   7.5741 0.000000 7.574119 
1 1 1  -13   -1   18 o  309.259   9.1348  1101.57   64.691   0.0000   0.0000  1101.57   64.691  ?   ?   309.259   9.1348 0.000000 9.134848 
1 1 1  -13   -1   19 o  134.891   6.9770  209.672   21.502   0.0000   0.0000  209.672   21.502  ?   ?   134.891   6.9770 0.000000 6.976989 
1 1 1  -13   -1   20 o   73.167   6.9387   62.096   11.499   0.0000   0.0000   62.096   11.499  ?   ?    73.167   6.9387 0.000000 6.938690 
1 1 1  -13   -1   21 o  127.410   6.9056  187.246   20.095   0.0000   0.0000  187.246   20.095  ?   ?   127.410   6.9056 0.000000 6.905623 
1 1 1  -13   -1   22 o  129.905   6.9399  194.713   20.592   0.0000   0.0000  194.713   20.592  ?   ?   129.905   6.9399 0.000000 6.939880 
1 1 1  -13   -1   23 o   49.087   8.0309   28.484   8.7249   0.0000   0.0000   28.484   8.7249  ?   ?    49.087   8.0309 0.000000 8.030897 
1 1 1  -13   -1   24 o  213.973   12.398  534.233   60.555   0.0000   0.0000  534.233   60.555  ?   ?   213.973   12.398 0.000000 12.39820 
1 1 1  -13   -1   25 o  234.669   12.833  644.321   68.773   0.0000   0.0000  644.321   68.773  ?   ?   234.669   12.833 0.000000 12.83274 
1 1 1  -13   -1   26 o   68.222   14.986   56.830   22.796   0.0000   0.0000   56.830   22.796  ?   ?    68.222   14.986 0.000000 14.98617 
1 1 1  -13   -1   27 o  226.858   10.381  600.429   53.844   0.0000   0.0000  600.429   53.844  ?   ?   226.858   10.381 0.000000 10.38099 
1 1 1  -13   -1   28 o  159.696   7.1942  295.609   26.270   0.0000   0.0000  295.609   26.270  ?   ?   159.696   7.1942 0.000000 7.194180 
1 1 1  -13   -1   29 o   68.115   8.5462   54.853   13.052   0.0000   0.0000   54.853   13.052  ?   ?    68.115   8.5462 0.000000 8.546181 
1 1 1  -13   -1   30 o  164.715   9.1908  319.336   34.567   0.0000   0.0000  319.336   34.567  ?   ?   164.715   9.1908 0.000000 9.190838 
1 1 1  -13   -1   31 o   83.085   7.0138   81.003   13.234   0.0000   0.0000   81.003   13.234  ?   ?    83.085   7.0138 0.000000 7.013770 
1 1 1  -13   -1   32 o  145.000   7.5013  247.206   24.850   0.0000   0.0000  247.206   24.850  ?   ?   145.000   7.5013 0.000000 7.501323 
1 1 1  -13   -1   33 o  142.440   7.4433  239.441   24.221   0.0000   0.0000  239.441   24.221  ?   ?   142.440   7.4433 0.000000 7.443265 
1 1 1  -13   -1   34 o   37.426   10.238   17.597   9.0360   0.0000   0.0000   17.597   9.0360  ?   ?    37.426   10.238 0.000000 10.23790 
1 1 1  -13   -1   35 o   41.273   10.208   21.662   9.6038   0.0000   0.0000   21.662   9.6038  ?   ?    41.273   10.208 0.000000 10.20780 
1 1 1  -13   -1   36 o   50.920   9.3707   32.467   10.536   0.0000   0.0000   32.467   10.536  ?   ?    50.920   9.3707 0.000000 9.370711 
1 1 1  -13   -1   37 o   81.194   17.249   96.411   31.115   0.0000   0.0000   96.411   31.115  ?   ?    81.194   17.249 0.000000 17.24921 
1 1 1  -13   -1   38 o   26.185   12.268 -11.7347   18.489   0.0000   0.0000 -11.7347   18.489  ?   ?    26.185   12.268 0.000000 12.26783 
1 1 1  -13   -1   39 o   44.732   10.071   26.209   10.078   0.0000   0.0000   26.209   10.078  ?   ?    44.732   10.071 0.000000 10.07091 
1 1 1  -13    0    1 o  853.790   19.989  8379.08  391.231  8441.84  553.398  8316.37  553.170  855.321   28.262  848.893   28.466 6.427734 40.11291 
1 1 1  -13    0    2 o  116.072   6.7385  154.993   17.853  165.214   25.388  144.993   25.111  119.660   9.3287  112.000   9.8815 7.660538 13.58928 
1 1 1  -13    0    3 o  944.554   31.193 10301.69  674.510 10301.69  674.510   0.0000   0.0000  944.554   31.193  ?   ?  0.000000 31.19310 
1 1 1  -13    0    4 o  602.456   14.727  4166.16  203.400  4339.57  287.455  3992.28  287.847  614.126   20.447  588.906   21.357 25.21924 29.56644 
1 1 1  -13    0    5 o  899.462   29.825  9339.76  614.130   0.0000   0.0000  9339.76  614.130  ?   ?   899.462   29.825 0.000000 29.82494 
1 1 1  -13    0    6 o  795.414   26.657  7297.62  485.392   0.0000   0.0000  7297.62  485.392  ?   ?   795.414   26.657 0.000000 26.65721 
1 1 1  -13    0    7 o  797.766   26.748  7344.38  488.490   0.0000   0.0000  7344.38  488.490  ?   ?   797.766   26.748 0.000000 26.74825 
1 1 1  -13    0    8 o  532.008   18.945  3258.55  230.681   0.0000   0.0000  3258.55  230.681  ?   ?   532.008   18.945 0.000000 18.94472 
1 1 1  -13    0    9 o  277.003   8.7060  881.045   55.216  969.774   77.685  790.455   78.495  290.436   11.692  262.051   13.108 28.38434 17.56461 
1 1 1  -13    0   10 o  459.558   11.947  2426.49  125.755  2423.95  177.226  2429.07  178.469  458.777   16.880  459.249   16.981 -0.4715881 23.94332 
1 1 1  -13    0   11 o  357.991   10.083  1472.30   82.670  1425.85  116.238  1519.85  117.599  351.872   14.441  363.337   14.146 -11.46579 20.21478 
1 1 1  -13    0   12 o  206.351   7.7982  489.304   36.823  487.505   51.356  491.207   52.826  205.721   10.929  206.477   11.202 -0.7561340 15.65027 
1 1 1  -13    0   13 o  296.099   9.0995  1007.74   61.693  1052.18   86.377  961.468   88.145  302.197   12.495  288.745   13.352 13.45184 18.28721 
1 1 1  -13    0   14 o  204.891   10.847  484.047   50.766  484.047   50.766   0.0000   0.0000  204.891   10.847  ?   ?  0.000000 10.84686 
1 1 1  -13    0   15 o  150.331   10.131  261.052   34.709  261.052   34.709   0.0000   0.0000  150.331   10.131  ?   ?  0.000000 10.13062 
1 1 1  -13    0   16 o  144.919   10.092  242.788   33.317  242.788   33.317   0.0000   0.0000  144.919   10.092  ?   ?  0.000000 10.09161 
1 1 1  -13    0   17 o  247.695   8.1700  705.992   46.328   0.0000   0.0000  705.992   46.328  ?   ?   247.695   8.1700 0.000000 8.170032 
1 1 1  -13    0   18 o  120.119   6.8916  166.302   18.897   0.0000   0.0000  166.302   18.897  ?   ?   120.119   6.8916 0.000000 6.891568 
1 1 1  -13    0   19 o  205.386   7.5422  485.680   35.451   0.0000   0.0000  485.680   35.451  ?   ?   205.386   7.5422 0.000000 7.542231 
1 1 1  -13    0   20 o  171.282   7.3371  338.027   28.743   0.0000   0.0000  338.027   28.743  ?   ?   171.282   7.3371 0.000000 7.337141 
1 1 1  -13    0   21 o  249.822   8.2091  719.570   46.950   0.0000   0.0000  719.570   46.950  ?   ?   249.822   8.2091 0.000000 8.209085 
1 1 1  -13    0   22 o  243.417   8.2761  683.606   46.115   0.0000   0.0000  683.606   46.115  ?   ?   243.417   8.2761 0.000000 8.276117 
1 1 1  -13    0   23 o  160.757   7.0512  298.045   25.923   0.0000   0.0000  298.045   25.923  ?   ?   160.757   7.0512 0.000000 7.051244 
1 1 1  -13    0   24 o   31.027   8.7270   11.415   6.4661   0.0000   0.0000   11.415   6.4661  ?   ?    31.027   8.7270 0.000000 8.726954 
1 1 1  -13    0   25 o  335.258   14.858  1321.69  113.912   0.0000   0.0000  1321.69  113.912  ?   ?   335.258   14.858 0.000000 14.85842 
1 1 1  -13    0   27 o  180.654   7.4278  377.745   30.696   0.0000   0.0000  377.745   30.696  ?   ?   180.654   7.4278 0.000000 7.427752 
1 1 1  -13    0   28 o  163.226   7.2918  308.925   27.216   0.0000   0.0000  308.925   27.216  ?   ?   163.226   7.2918 0.000000 7.291815 
1 1 1  -13    0   29 o   50.836   7.7990   30.696   8.7992   0.0000   0.0000   30.696   8.7992  ?   ?    50.836   7.7990 0.000000 7.798988 
1 1 1  -13    0   30 o   90.751   8.3314   97.021   17.140   0.0000   0.0000   97.021   17.140  ?   ?    90.751   8.3314 0.000000 8.331430 
1 1 1  -13    0   31 f   23.549   9.6825   2.4081   8.3995   0.0000   0.0000   2.4081   8.3995  ?   ?    23.549   9.6825 0.000000 9.682547 
1 1 1  -13    0   32 o   58.347   8.6904   41.025   11.270   0.0000   0.0000   41.025   11.270  ?   ?    58.347   8.6904 0.000000 8.690389 
1 1 1  -13    0   33 o   78.604   7.5551   73.405   13.446   0.0000   0.0000   73.405   13.446  ?   ?    78.604   7.5551 0.000000 7.555058 
1 1 1  -13    0   34 f   99.049   7.4297  116.630   16.747   0.0000   0.0000  116.630   16.747  ?   ?    99.049   7.4297 0.000000 7.429732 
1 1 1  -13    0   35 o   24.643   9.1052   6.0616   6.8031   0.0000   0.0000   6.0616   6.8031  ?   ?    24.643   9.1052 0.000000 9.105172 
1 1 1  -13    0   36 o   37.403   10.261   17.846   9.0626   0.0000   0.0000   17.846   9.0626  ?   ?    37.403   10.261 0.000000 10.26149 
1 1 1  -13    0   37 o  108.323   7.5447  141.598   18.618   0.0000   0.0000  141.598   18.618  ?   ?   108.323   7.5447 0.000000 7.544680 
1 1 1  -13    0   38 o   16.460   7.5563  -3.9650   6.4939   0.0000   0.0000  -3.9650   6.4939  ?   ?    16.460   7.5563 0.000000 7.556289 
1 1 1  -13    0   39 o   61.271   18.245   60.574   27.532   0.0000   0.0000   60.574   27.532  ?   ?    61.271   18.245 0.000000 18.24488 
1 1 1  -13    1    1 o  703.957   16.815  5690.88  271.350  5563.50  383.923  5818.03  383.570  694.927   24.136  710.745   23.574 -15.81897 33.73843 
1 1 1  -13    1    2 o  783.552   26.282  7076.07  471.423  7076.07  471.423   0.0000   0.0000  783.552   26.282  ?   ?  0.000000 26.28206 
1 1 1  -13    1    3 o  341.334   9.7385  1337.35   76.125  1380.46  107.710  1294.31  107.604  346.570   13.583  335.534   14.020 11.03571 19.52102 
1 1 1  -13    1    4 o  366.689   10.193  1543.46   85.605  1689.85  120.989  1396.70  121.139  383.478   13.785  348.481   15.200 34.99686 20.52020 
1 1 1  -13    1    5 o  1098.45   36.034 13968.57  906.165   0.0000   0.0000 13968.57  906.165  ?   ?   1098.45   36.034 0.000000 36.03432 
1 1 1  -13    1    6 o  1096.78   36.007 13935.00  904.102   0.0000   0.0000 13935.00  904.102  ?   ?   1096.78   36.007 0.000000 36.00717 
1 1 1  -13    1    7 o  870.870   28.996  8761.50  578.078   0.0000   0.0000  8761.50  578.078  ?   ?   870.870   28.996 0.000000 28.99612 
1 1 1  -13    1    8 o  188.393   10.645  408.529   45.787   0.0000   0.0000  408.529   45.787  ?   ?   188.393   10.645 0.000000 10.64518 
1 1 1  -13    1    9 o  451.183   11.782  2338.29  121.756  2402.01  171.869  2274.10  172.510  456.837   16.438  444.432   16.963 12.40555 23.62110 
1 1 1  -13    1   10 o  528.748   13.304  3213.59  161.136  3204.19  227.371  3223.07  228.395  527.229   18.842  528.777   18.872 -1.548401 26.66791 
1 1 1  -13    1   11 o  814.747   19.245  7651.80  359.450  7576.66  507.745  7727.29  508.935  807.941   27.454  816.018   27.244 -8.077515 38.67737 
1 1 1  -13    1   12 o  334.993   9.7416  1289.70   74.731  1324.81  105.095  1253.79  106.288  339.113   13.546  329.814   14.090 9.299255 19.54554 
1 1 1  -13    1   13 o  272.941   8.7646  856.296   54.770  917.354   76.898  793.432   78.026  282.189   11.914  262.267   13.018 19.92191 17.64709 
1 1 1  -13    1   14 o  545.502   13.728  3430.77  171.542  3468.68  241.474  3392.15  243.735  546.969   19.288  540.763   19.694 6.205933 27.56609 
1 1 1  -13    1   15 o  325.918   13.502  1226.82  100.659  1226.82  100.659   0.0000   0.0000  325.918   13.502  ?   ?  0.000000 13.50159 
1 1 1  -13    1   16 o  410.648   15.678  1953.54  147.319  1953.54  147.319   0.0000   0.0000  410.648   15.678  ?   ?  0.000000 15.67794 
1 1 1  -13    1   17 o  112.182   6.5840  145.012   16.858  156.722   25.401  135.794   22.536  116.310   9.6123  108.267   9.1660 8.042877 13.28202 
1 1 1  -13    1   18 o  131.577   6.9104  199.439   20.771   0.0000   0.0000  199.439   20.771  ?   ?   131.577   6.9104 0.000000 6.910394 
1 1 1  -13    1   19 o  161.284   7.2333  299.632   26.676   0.0000   0.0000  299.632   26.676  ?   ?   161.284   7.2333 0.000000 7.233297 
1 1 1  -13    1   20 o  191.679   7.5652  423.314   33.177   0.0000   0.0000  423.314   33.177  ?   ?   191.679   7.5652 0.000000 7.565171 
1 1 1  -13    1   21 o  102.671   6.7529  121.739   15.806   0.0000   0.0000  121.739   15.806  ?   ?   102.671   6.7529 0.000000 6.752941 
1 1 1  -13    1   22 o  194.296   7.4992  435.265   33.340   0.0000   0.0000  435.265   33.340  ?   ?   194.296   7.4992 0.000000 7.499229 
1 1 1  -13    1   23 o  202.112   7.5243  471.123   34.802   0.0000   0.0000  471.123   34.802  ?   ?   202.112   7.5243 0.000000 7.524324 
1 1 1  -13    1   24 o  455.223   11.953  2409.30  124.633   0.0000   0.0000  2409.30  124.633  ?   ?   455.223   11.953 0.000000 11.95324 
1 1 1  -13    1   26 o  101.434   12.564  121.935   28.591   0.0000   0.0000  121.935   28.591  ?   ?   101.434   12.564 0.000000 12.56392 
1 1 1  -13    1   27 o  166.000   12.209  324.483   46.136   0.0000   0.0000  324.483   46.136  ?   ?   166.000   12.209 0.000000 12.20901 
1 1 1  -13    1   28 o  150.669   7.2098  263.293   24.830   0.0000   0.0000  263.293   24.830  ?   ?   150.669   7.2098 0.000000 7.209802 
1 1 1  -13    1   29 o  103.371   6.9079  124.379   16.276   0.0000   0.0000  124.379   16.276  ?   ?   103.371   6.9079 0.000000 6.907903 
1 1 1  -13    1   30 o  163.741   7.4724  312.859   27.975   0.0000   0.0000  312.859   27.975  ?   ?   163.741   7.4724 0.000000 7.472404 
1 1 1  -13    1   31 o   29.898   10.586   9.4595   9.0710   0.0000   0.0000   9.4595   9.0710  ?   ?    29.898   10.586 0.000000 10.58559 
1 1 1  -13    1   32 o  121.190   8.8453  174.636   24.405   0.0000   0.0000  174.636   24.405  ?   ?   121.190   8.8453 0.000000 8.845307 
1 1 1  -13    1   33 o   91.586   7.5184   99.424   15.647   0.0000   0.0000   99.424   15.647  ?   ?    91.586   7.5184 0.000000 7.518449 
1 1 1  -13    1   34 o  104.392   7.3235  129.368   17.415   0.0000   0.0000  129.368   17.415  ?   ?   104.392   7.3235 0.000000 7.323485 
1 1 1  -13    1   35 o   99.916   7.5397  119.337   17.142   0.0000   0.0000  119.337   17.142  ?   ?    99.916   7.5397 0.000000 7.539742 
1 1 1  -13    1   36 o   69.050   8.9848   58.634   13.886   0.0000   0.0000   58.634   13.886  ?   ?    69.050   8.9848 0.000000 8.984837 
1 1 1  -13    1   37 o   59.236   8.7532   43.571   11.529   0.0000   0.0000   43.571   11.529  ?   ?    59.236   8.7532 0.000000 8.753162 
1 1 1  -13    1   38 o   88.382   9.0956   97.446   18.166   0.0000   0.0000   97.446   18.166  ?   ?    88.382   9.0956 0.000000 9.095592 
1 1 1  -13    1   39 o   17.289   7.7172  -1.8364   6.2264   0.0000   0.0000  -1.8364   6.2264  ?   ?    17.289   7.7172 0.000000 7.717164 
1 1 1  -13    2    1 o  576.538   20.170  3824.48  266.173  3824.48  266.173   0.0000   0.0000  576.538   20.170  ?   ?  0.000000 20.17001 
1 1 1  -13    2    2 o  111.290   6.7351  142.524   17.103  142.408   24.279  142.639   24.095  111.015   9.6354  111.113   9.5522 -0.9808350E-01 13.56776 
1 1 1  -13    2    3 o  599.726   14.674  4128.26  201.738  4061.32  285.463  4195.04  285.137  594.053   20.995  603.807   20.630 -9.753784 29.43406 
1 1 1  -13    2    4 o  603.872   20.961  4196.95  289.739   0.0000   0.0000  4196.95  289.739  ?   ?   603.872   20.961 0.000000 20.96147 
1 1 1  -13    2    5 o  252.546   8.3224  732.202   48.117  771.312   67.945  692.856   68.150  259.034   11.470  245.433   12.150 13.60074 16.70931 
1 1 1  -13    2    6 o  1055.18   34.716 12891.69  838.625   0.0000   0.0000 12891.69  838.625  ?   ?   1055.18   34.716 0.000000 34.71642 
1 1 1  -13    2    7 f  743.857   25.163  6382.94  428.473   0.0000   0.0000  6382.94  428.473  ?   ?   743.857   25.163 0.000000 25.16291 
1 1 1  -13    2    8 o  801.236   26.922  7417.19  493.794   0.0000   0.0000  7417.19  493.794  ?   ?   801.236   26.922 0.000000 26.92173 
1 1 1  -13    2    9 o  384.700   14.999  1703.08  132.027   0.0000   0.0000  1703.08  132.027  ?   ?   384.700   14.999 0.000000 14.99946 
1 1 1  -13    2   10 o  645.164   15.662  4786.37  231.638  4801.98  327.198  4770.69  327.976  644.804   22.168  642.669   22.295 2.134888 31.44053 
1 1 1  -13    2   11 o  294.855   9.0796  998.797   61.299  1098.00   86.606  899.210   86.774  308.885   12.255  279.342   13.591 29.54355 18.30054 
1 1 1  -13    2   12 o  458.555   11.991  2418.76  125.944  2433.91  177.648  2403.45  178.578  459.189   16.905  456.265   17.103 2.923401 24.04788 
1 1 1  -13    2   13 o  721.509   17.375  6010.45  287.389  6379.08  405.802  5639.54  407.060  740.534   23.935  695.516   25.574 45.01752 35.02734 
1 1 1  -13    2   14 o  289.623   9.0480  964.663   60.000  995.315   84.228  933.084   85.493  293.751   12.537  284.311   13.153 9.439697 18.17020 
1 1 1  -13    2   15 o   87.879   7.5018   89.327   14.969   90.044   20.177   88.450   22.323   87.896   10.203   86.911   11.485 0.9858932 15.36234 
1 1 1  -13    2   16 o  248.546   11.812  713.462   67.109  713.462   67.109   0.0000   0.0000  248.546   11.812  ?   ?  0.000000 11.81193 
1 1 1  -13    2   17 o  695.709   24.161  5694.47  384.756  5694.47  384.756   0.0000   0.0000  695.709   24.161  ?   ?  0.000000 24.16117 
1 1 1  -13    2   18 o  282.194   11.943  920.774   77.085   0.0000   0.0000  920.774   77.085  ?   ?   282.194   11.943 0.000000 11.94281 
1 1 1  -13    2   19 o  431.845   11.472  2155.07  113.473   0.0000   0.0000  2155.07  113.473  ?   ?   431.845   11.472 0.000000 11.47227 
1 1 1  -13    2   20 o  278.326   8.7080  893.138   55.493   0.0000   0.0000  893.138   55.493  ?   ?   278.326   8.7080 0.000000 8.707994 
1 1 1  -13    2   21 o  268.050   8.5513  828.709   52.480   0.0000   0.0000  828.709   52.480  ?   ?   268.050   8.5513 0.000000 8.551335 
1 1 1  -13    2   22 o  168.669   7.1476  327.981   27.575   0.0000   0.0000  327.981   27.575  ?   ?   168.669   7.1476 0.000000 7.147611 
1 1 1  -13    2   23 o  288.838   9.0969  963.974   60.159   0.0000   0.0000  963.974   60.159  ?   ?   288.838   9.0969 0.000000 9.096879 
1 1 1  -13    2   25 o  323.847   9.7637  1215.66   72.403   0.0000   0.0000  1215.66   72.403  ?   ?   323.847   9.7637 0.000000 9.763732 
1 1 1  -13    2   26 o   62.281   7.2277   45.343   10.128   0.0000   0.0000   45.343   10.128  ?   ?    62.281   7.2277 0.000000 7.227716 
1 1 1  -13    2   27 o  254.160   13.357  762.498   77.551   0.0000   0.0000  762.498   77.551  ?   ?   254.160   13.357 0.000000 13.35691 
1 1 1  -13    2   28 o  126.670   12.292  190.812   35.246   0.0000   0.0000  190.812   35.246  ?   ?   126.670   12.292 0.000000 12.29195 
1 1 1  -13    2   29 o   41.934   9.8423   21.426   9.2982   0.0000   0.0000   21.426   9.2982  ?   ?    41.934   9.8423 0.000000 9.842296 
1 1 1  -13    2   30 o   31.863   10.210   11.783   8.4397   0.0000   0.0000   11.783   8.4397  ?   ?    31.863   10.210 0.000000 10.21046 
1 1 1  -13    2   31 o  136.690   7.3043  218.779   22.805   0.0000   0.0000  218.779   22.805  ?   ?   136.690   7.3043 0.000000 7.304294 
1 1 1  -13    2   32 o   46.162   10.576   26.500   10.951   0.0000   0.0000   26.500   10.951  ?   ?    46.162   10.576 0.000000 10.57608 
1 1 1  -13    2   33 o   88.881   8.8181   94.857   17.731   0.0000   0.0000   94.857   17.731  ?   ?    88.881   8.8181 0.000000 8.818100 
1 1 1  -13    2   34 o  104.078   7.4734  128.801   17.712   0.0000   0.0000  128.801   17.712  ?   ?   104.078   7.4734 0.000000 7.473418 
1 1 1  -13    2   35 o   40.306   9.7874   20.517   8.9519   0.0000   0.0000   20.517   8.9519  ?   ?    40.306   9.7874 0.000000 9.787365 
1 1 1  -13    2   36 o  105.126   7.4704  132.392   17.886   0.0000   0.0000  132.392   17.886  ?   ?   105.126   7.4704 0.000000 7.470415 
1 1 1  -13    2   37 o   81.565   7.8529   80.885   14.502   0.0000   0.0000   80.885   14.502  ?   ?    81.565   7.8529 0.000000 7.852927 
1 1 1  -13    2   38 o   42.375   10.164   23.386   9.7461   0.0000   0.0000   23.386   9.7461  ?   ?    42.375   10.164 0.000000 10.16372 
1 1 1  -13    3    1 o  649.222   22.299  4851.67  331.381  4851.67  331.381   0.0000   0.0000  649.222   22.299  ?   ?  0.000000 22.29873 
1 1 1  -13    3    2 o  1071.20   24.687 13202.14  606.236 13388.64  857.587 13015.85  857.107  1076.19   34.806  1060.96   35.289 15.22937 49.56615 
1 1 1  -13    3    3 o  697.177   23.679  5597.63  377.897   0.0000   0.0000  5597.63  377.897  ?   ?   697.177   23.679 0.000000 23.67891 
1 1 1  -13    3    4 o  582.640   14.332  3896.46  191.432  3974.21  270.946  3818.95  270.505  587.688   20.141  576.037   20.517 11.65021 28.75089 
1 1 1  -13    3    5 o  384.283   10.524  1695.29   92.621  1828.47  131.175  1562.87  130.796  398.847   14.370  368.612   15.513 30.23560 21.14599 
1 1 1  -13    3    6 o  461.993   17.002  2455.27  179.755   0.0000   0.0000  2455.27  179.755  ?   ?   461.993   17.002 0.000000 17.00152 
1 1 1  -13    3    7 o  629.355   21.775  4564.19  313.682   0.0000   0.0000  4564.19  313.682  ?   ?   629.355   21.775 0.000000 21.77457 
1 1 1  -13    3    8 o  481.118   17.588  2664.91  193.654   0.0000   0.0000  2664.91  193.654  ?   ?   481.118   17.588 0.000000 17.58757 
1 1 1  -13    3    9 o  303.051   13.047  1056.72   90.427   0.0000   0.0000  1056.72   90.427  ?   ?   303.051   13.047 0.000000 13.04671 
1 1 1  -13    3   10 o  394.963   15.324  1796.67  138.485   0.0000   0.0000  1796.67  138.485  ?   ?   394.963   15.324 0.000000 15.32399 
1 1 1  -13    3   11 o  229.513   8.1449  605.246   42.786  696.607   60.569  514.246   60.449  246.041   10.764  211.152   12.545 34.88850 16.52993 
1 1 1  -13    3   12 o  209.734   7.8466  505.568   37.660  541.592   53.060  468.997   53.461  216.845   10.707  201.659   11.613 15.18600 15.79594 
1 1 1  -13    3   13 o  382.098   10.609  1679.53   92.838  1830.83  130.958  1526.67  131.631  398.363   14.364  363.461   15.836 34.90179 21.37969 
1 1 1  -13    3   14 o  322.834   9.5959  1198.95   70.938  1233.67   99.835  1163.54  100.817  326.933   13.349  317.396   13.889 9.536285 19.26406 
1 1 1  -13    3   15 o  429.749   11.518  2128.10  113.373  2176.14  159.505  2079.04  161.175  433.499   16.078  423.553   16.632 9.945923 23.13267 
1 1 1  -13    3   16 o  377.974   10.572  1646.03   91.517  1644.62  128.389  1647.49  130.484  376.859   14.890  377.127   15.123 -0.2687378 21.22367 
1 1 1  -13    3   17 o  556.100   19.914  3611.17  253.456  3611.17  253.456   0.0000   0.0000  556.100   19.914  ?   ?  0.000000 19.91374 
1 1 1  -13    3   18 o  494.146   12.557  2822.92  142.132  2846.34  203.479  2800.60  198.618  493.982   17.998  490.129   17.706 3.852600 25.24782 
1 1 1  -13    3   19 o  163.876   9.4916  310.443   35.505   0.0000   0.0000  310.443   35.505  ?   ?   163.876   9.4916 0.000000 9.491645 
1 1 1  -13    3   20 o  373.036   10.476  1607.69   89.498   0.0000   0.0000  1607.69   89.498  ?   ?   373.036   10.476 0.000000 10.47591 
1 1 1  -13    3   21 o  227.771   7.9838  598.109   41.623   0.0000   0.0000  598.109   41.623  ?   ?   227.771   7.9838 0.000000 7.983761 
1 1 1  -13    3   22 o  134.986   6.8312  210.149   21.070   0.0000   0.0000  210.149   21.070  ?   ?   134.986   6.8312 0.000000 6.831229 
1 1 1  -13    3   24 o  242.699   8.2542  680.412   45.857   0.0000   0.0000  680.412   45.857  ?   ?   242.699   8.2542 0.000000 8.254179 
1 1 1  -13    3   25 o   28.428   9.2214   9.0478   6.8701   0.0000   0.0000   9.0478   6.8701  ?   ?    28.428   9.2214 0.000000 9.221433 
1 1 1  -13    3   26 o  214.926   7.7663  534.317   38.202   0.0000   0.0000  534.317   38.202  ?   ?   214.926   7.7663 0.000000 7.766321 
1 1 1  -13    3   27 o  221.595   7.9089  569.098   40.112   0.0000   0.0000  569.098   40.112  ?   ?   221.595   7.9089 0.000000 7.908918 
1 1 1  -13    3   28 o  174.754   12.315  362.123   49.021   0.0000   0.0000  362.123   49.021  ?   ?   174.754   12.315 0.000000 12.31534 
1 1 1  -13    3   29 o   79.837   14.835   79.117   26.152   0.0000   0.0000   79.117   26.152  ?   ?    79.837   14.835 0.000000 14.83512 
1 1 1  -13    3   30 o   95.440   7.3044  106.661   15.860   0.0000   0.0000  106.661   15.860  ?   ?    95.440   7.3044 0.000000 7.304449 
1 1 1  -13    3   31 o   63.399   8.0782   47.849   11.475   0.0000   0.0000   47.849   11.475  ?   ?    63.399   8.0782 0.000000 8.078234 
1 1 1  -13    3   32 o   99.421   7.2871  116.418   16.493   0.0000   0.0000  116.418   16.493  ?   ?    99.421   7.2871 0.000000 7.287062 
1 1 1  -13    3   33 o   92.778   8.7868  103.298   18.466   0.0000   0.0000  103.298   18.466  ?   ?    92.778   8.7868 0.000000 8.786832 
1 1 1  -13    3   34 o   50.166   10.243   31.560   11.381   0.0000   0.0000   31.560   11.381  ?   ?    50.166   10.243 0.000000 10.24291 
1 1 1  -13    3   35 o   72.594   9.0710   64.431   14.767   0.0000   0.0000   64.431   14.767  ?   ?    72.594   9.0710 0.000000 9.071012 
1 1 1  -13    3   36 o   36.707   10.150   17.146   8.8272   0.0000   0.0000   17.146   8.8272  ?   ?    36.707   10.150 0.000000 10.14971 
1 1 1  -13    3   37 o   30.684   10.445   11.348   8.7903   0.0000   0.0000   11.348   8.7903  ?   ?    30.684   10.445 0.000000 10.44514 
1 1 1  -13    3   38 o   52.462   10.157   35.439   11.774   0.0000   0.0000   35.439   11.774  ?   ?    52.462   10.157 0.000000 10.15709 
1 1 1  -13    4    1 o  1113.11   25.613 14258.58  653.573 14493.61  924.441 14023.70  924.143  1119.49   36.068  1101.01   36.665 18.47937 51.43208 
1 1 1  -13    4    2 o  1081.35   35.461 13522.74  877.862   0.0000   0.0000 13522.74  877.862  ?   ?   1081.35   35.461 0.000000 35.46081 
1 1 1  -13    4    3 o  776.156   18.349  6920.26  326.482  7046.99  461.877  6793.70  461.555  781.971   25.801  767.698   26.265 14.27319 36.81730 
1 1 1  -13    4    4 o  1116.61   25.701 14356.70  657.886 14485.67  930.597 14227.84  930.185  1118.49   36.342  1108.39   36.659 10.10681 51.61962 
1 1 1  -13    4    5 o  459.702   11.929  2426.46  125.606  2608.43  177.895  2245.56  177.375  476.290   16.317  441.765   17.550 34.52539 23.96298 
1 1 1  -13    4    6 o  530.593   18.896  3240.46  229.472   0.0000   0.0000  3240.46  229.472  ?   ?   530.593   18.896 0.000000 18.89569 
1 1 1  -13    4    7 o  622.004   21.556  4458.96  306.901   0.0000   0.0000  4458.96  306.901  ?   ?   622.004   21.556 0.000000 21.55573 
1 1 1  -13    4    8 o  258.156   12.017  766.713   70.923   0.0000   0.0000  766.713   70.923  ?   ?   258.156   12.017 0.000000 12.01704 
1 1 1  -13    4    9 o  171.042   10.495  337.055   40.954   0.0000   0.0000  337.055   40.954  ?   ?   171.042   10.495 0.000000 10.49526 
1 1 1  -13    4   10 o  623.713   21.735  4496.94  310.292   0.0000   0.0000  4496.94  310.292  ?   ?   623.713   21.735 0.000000 21.73457 
1 1 1  -13    4   11 o  344.953   9.9349  1367.59   78.482  1405.88  110.723  1328.94  111.260  349.314   13.854  339.544   14.326 9.770294 19.92919 
1 1 1  -13    4   12 f  537.877   13.588  3332.14  167.416  3492.92  236.329  3170.16  237.198  549.518   18.788  523.215   19.811 26.30273 27.30340 
1 1 1  -13    4   13 o  321.450   9.5669  1188.34   70.421  1248.18   99.299  1127.80   99.883  328.964   13.194  312.551   13.976 16.41284 19.21983 
1 1 1  -13    4   14 o  425.424   11.447  2084.45  111.541  2272.49  157.374  1894.64  158.114  443.341   15.508  404.377   17.095 38.96344 23.08120 
1 1 1  -13    4   15 o   80.579   7.2739   75.169   13.292   77.352   18.967   73.062   18.633   81.337   10.411   78.990   10.554 2.346718 14.82439 
1 1 1  -13    4   16 o   85.183   7.5090   84.003   14.514   92.888   19.765   73.608   21.380   89.317   9.8148   78.994   12.199 10.32330 15.65690 
1 1 1  -13    4   17 o  299.166   9.2742  1030.84   63.527  1015.17   88.799  1047.26   90.922  296.170   13.111  300.800   13.218 -4.629517 18.61744 
1 1 1  -13    4   18 f  101.397   10.157  119.649   23.293  119.649   23.293   0.0000   0.0000  101.397   10.157  ?   ?  0.000000 10.15720 
1 1 1  -13    4   19 o  254.919   11.322  751.947   66.002   0.0000   0.0000  751.947   66.002  ?   ?   254.919   11.322 0.000000 11.32240 
1 1 1  -13    4   21 o   97.168   6.8080  109.114   15.069   0.0000   0.0000  109.114   15.069  ?   ?    97.168   6.8080 0.000000 6.808001 
1 1 1  -13    4   22 o  223.248   12.265  579.702   62.530   0.0000   0.0000  579.702   62.530  ?   ?   223.248   12.265 0.000000 12.26519 
1 1 1  -13    4   23 o  143.351   8.9194  238.077   29.166   0.0000   0.0000  238.077   29.166  ?   ?   143.351   8.9194 0.000000 8.919352 
1 1 1  -13    4   24 o  265.898   8.5847  817.189   52.260   0.0000   0.0000  817.189   52.260  ?   ?   265.898   8.5847 0.000000 8.584723 
1 1 1  -13    4   25 o  433.581   17.410  2230.63  172.696   0.0000   0.0000  2230.63  172.696  ?   ?   433.581   17.410 0.000000 17.40993 
1 1 1  -13    4   26 o  202.640   7.6666  475.041   35.550   0.0000   0.0000  475.041   35.550  ?   ?   202.640   7.6666 0.000000 7.666618 
1 1 1  -13    4   27 o  214.461   7.6883  532.971   37.737   0.0000   0.0000  532.971   37.737  ?   ?   214.461   7.6883 0.000000 7.688252 
1 1 1  -13    4   28 o   39.246   9.8923   18.700   8.8957   0.0000   0.0000   18.700   8.8957  ?   ?    39.246   9.8923 0.000000 9.892299 
1 1 1  -13    4   29 o  199.984   12.932  479.690   58.970   0.0000   0.0000  479.690   58.970  ?   ?   199.984   12.932 0.000000 12.93216 
1 1 1  -13    4   30 o   38.046   14.917   11.920   18.956   0.0000   0.0000   11.920   18.956  ?   ?    38.046   14.917 0.000000 14.91701 
1 1 1  -13    4   31 o  146.207   13.101  262.116   43.445   0.0000   0.0000  262.116   43.445  ?   ?   146.207   13.101 0.000000 13.10080 
1 1 1  -13    4   32 o  103.224   7.1925  125.422   16.914   0.0000   0.0000  125.422   16.914  ?   ?   103.224   7.1925 0.000000 7.192536 
1 1 1  -13    4   33 o   25.997   9.4007   6.9491   7.1935   0.0000   0.0000   6.9491   7.1935  ?   ?    25.997   9.4007 0.000000 9.400692 
1 1 1  -13    4   34 o   50.248   8.7734   31.005   9.7388   0.0000   0.0000   31.005   9.7388  ?   ?    50.248   8.7734 0.000000 8.773420 
1 1 1  -13    4   35 o   60.769   9.4858   45.639   12.783   0.0000   0.0000   45.639   12.783  ?   ?    60.769   9.4858 0.000000 9.485785 
1 1 1  -13    4   36 o   69.369   9.1586   59.376   14.209   0.0000   0.0000   59.376   14.209  ?   ?    69.369   9.1586 0.000000 9.158631 
1 1 1  -13    4   37 o   20.092   8.4032   1.4911   6.4792   0.0000   0.0000   1.4911   6.4792  ?   ?    20.092   8.4032 0.000000 8.403208 
1 1 1  -13    4   38 o   77.078   7.7344   72.381   13.482   0.0000   0.0000   72.381   13.482  ?   ?    77.078   7.7344 0.000000 7.734411 
1 1 1  -13    5    1 o  473.628   17.279  2579.41  187.298   0.0000   0.0000  2579.41  187.298  ?   ?   473.628   17.279 0.000000 17.27928 
1 1 1  -13    5    2 o  1300.73   29.746 19503.33  886.992 20716.13  1254.57 18291.22  1254.22  1336.56   40.994  1254.84   43.667 81.72131 59.89401 
1 1 1  -13    5    3 o  388.471   10.614  1732.37   94.435  1798.42  133.656  1666.52  133.446  395.540   14.766  380.694   15.322 14.84518 21.27918 
1 1 1  -13    5    4 o  122.420   6.8926  172.382   19.265  172.462   27.258  172.303   27.232  122.228   9.8105  122.172   9.8054 0.5625916E-01 13.87057 
1 1 1  -13    5    5 f  1309.82   29.992 19803.84  900.559 20431.96  1273.76 19176.08  1273.40  1325.35   41.977  1283.31   43.347 42.04053 60.34082 
1 1 1  -13    5    6 o  697.955   16.744  5597.45  267.901  5494.04  379.113  5700.59  378.625  690.177   23.998  703.130   23.523 -12.95386 33.60367 
1 1 1  -13    5    7 o  529.151   18.882  3224.83  228.681   0.0000   0.0000  3224.83  228.681  ?   ?   529.151   18.882 0.000000 18.88197 
1 1 1  -13    5    8 o  252.032   11.884  730.885   68.466   0.0000   0.0000  730.885   68.466  ?   ?   252.032   11.884 0.000000 11.88350 
1 1 1  -13    5    9 o  267.769   12.264  825.283   75.081   0.0000   0.0000  825.283   75.081  ?   ?   267.769   12.264 0.000000 12.26385 
1 1 1  -13    5   10 o  830.940   28.025  8029.03  533.088   0.0000   0.0000  8029.03  533.088  ?   ?   830.940   28.025 0.000000 28.02538 
1 1 1  -13    5   11 o  666.844   23.082  5158.56  352.330   0.0000   0.0000  5158.56  352.330  ?   ?   666.844   23.082 0.000000 23.08245 
1 1 1  -13    5   12 o  223.981   8.1264  576.709   41.657  627.623   58.955  525.940   58.870  233.395   11.050  213.492   12.078 19.90302 16.37000 
1 1 1  -13    5   13 o   87.827   7.3431   89.165   14.649   93.141   21.285   85.587   20.193   89.383   10.594   85.642   10.505 3.740570 14.91888 
1 1 1  -13    5   14 o  240.731   8.3708  666.570   46.125  681.048   64.975  651.863   65.490  242.935   11.701  237.610   12.062 5.325150 16.80548 
1 1 1  -13    5   15 o  545.763   13.830  3440.58  172.894  3577.55  244.006  3302.48  245.016  554.552   19.223  532.409   20.111 22.14246 27.82019 
1 1 1  -13    5   16 o   92.649   7.1778   99.188   15.126  105.245   21.568   93.326   21.220   95.101   10.045   89.415   10.555 5.685905 14.57093 
1 1 1  -13    5   17 f  415.425   11.303  1991.48  107.545  1919.35  151.146  2065.44  153.055  406.371   16.257  421.715   15.860 -15.34415 22.71224 
1 1 1  -13    5   18 o  414.857   11.338  1987.86  107.725  2029.56  151.264  1944.94  153.452  417.688   15.826  408.648   16.414 9.040100 22.80068 
1 1 1  -13    5   19 o  392.932   15.477  1798.20  139.142  1798.20  139.142   0.0000   0.0000  392.932   15.477  ?   ?  0.000000 15.47716 
1 1 1  -13    5   20 o  121.894   8.9298  172.120   24.780   0.0000   0.0000  172.120   24.780  ?   ?   121.894   8.9298 0.000000 8.929764 
1 1 1  -13    5   21 o  286.657   11.992  953.413   78.632   0.0000   0.0000  953.413   78.632  ?   ?   286.657   11.992 0.000000 11.99218 
1 1 1  -13    5   22 o  309.005   12.511  1109.89   88.441   0.0000   0.0000  1109.89   88.441  ?   ?   309.005   12.511 0.000000 12.51092 
1 1 1  -13    5   23 o  117.848   6.7714  160.361   18.216   0.0000   0.0000  160.361   18.216  ?   ?   117.848   6.7714 0.000000 6.771358 
1 1 1  -13    5   24 o  128.983   7.0164  192.194   20.668   0.0000   0.0000  192.194   20.668  ?   ?   128.983   7.0164 0.000000 7.016419 
1 1 1  -13    5   25 o  121.433   6.9683  170.523   19.317   0.0000   0.0000  170.523   19.317  ?   ?   121.433   6.9683 0.000000 6.968330 
1 1 1  -13    5   26 o  224.712   8.0025  584.678   41.158   0.0000   0.0000  584.678   41.158  ?   ?   224.712   8.0025 0.000000 8.002497 
1 1 1  -13    5   27 o   94.843   7.1414  104.584   15.413   0.0000   0.0000  104.584   15.413  ?   ?    94.843   7.1414 0.000000 7.141419 
1 1 1  -13    5   28 o  161.576   7.3974  303.402   27.327   0.0000   0.0000  303.402   27.327  ?   ?   161.576   7.3974 0.000000 7.397383 
1 1 1  -13    5   29 o   27.753   9.6975   8.1258   7.5949   0.0000   0.0000   8.1258   7.5949  ?   ?    27.753   9.6975 0.000000 9.697471 
1 1 1  -13    5   30 o   97.620   13.412  117.217   29.222   0.0000   0.0000  117.217   29.222  ?   ?    97.620   13.412 0.000000 13.41213 
1 1 1  -13    5   31 o  100.144   13.531  124.550   30.269   0.0000   0.0000  124.550   30.269  ?   ?   100.144   13.531 0.000000 13.53063 
1 1 1  -13    5   32 o   82.380   14.633   87.006   26.623   0.0000   0.0000   87.006   26.623  ?   ?    82.380   14.633 0.000000 14.63330 
1 1 1  -13    5   33 o   83.237   7.3462   82.221   13.874   0.0000   0.0000   82.221   13.874  ?   ?    83.237   7.3462 0.000000 7.346173 
1 1 1  -13    5   34 o   42.849   9.2106   22.854   8.7781   0.0000   0.0000   22.854   8.7781  ?   ?    42.849   9.2106 0.000000 9.210627 
1 1 1  -13    5   35 o   57.976   8.3411   40.956   10.767   0.0000   0.0000   40.956   10.767  ?   ?    57.976   8.3411 0.000000 8.341129 
1 1 1  -13    5   36 o   28.899   10.013   9.6527   8.0877   0.0000   0.0000   9.6527   8.0877  ?   ?    28.899   10.013 0.000000 10.01265 
1 1 1  -13    5   37 o   39.418   10.852   20.261   10.115   0.0000   0.0000   20.261   10.115  ?   ?    39.418   10.852 0.000000 10.85189 
1 1 1  -13    5   38 o   53.145   8.7262   35.261   10.263   0.0000   0.0000   35.261   10.263  ?   ?    53.145   8.7262 0.000000 8.726227 
1 1 1  -13    6    1 o  658.813   15.877  4983.02  239.787  5048.37  339.320  4917.84  338.899  662.218   22.384  653.557   22.654 8.661377 31.84712 
1 1 1  -13    6    2 o  586.765   14.415  3951.86  193.906  4273.49  274.470  3631.38  273.978  609.496   19.670  561.606   21.319 47.88959 29.00702 
1 1 1  -13    6    3 o  384.941   10.561  1701.09   93.105  1756.27  131.814  1646.14  131.526  390.859   14.737  378.352   15.195 12.50708 21.16792 
1 1 1  -13    6    4 o  709.079   16.970  5775.83  275.848  5880.44  390.173  5671.29  390.044  714.313   23.861  701.410   24.294 12.90308 34.05173 
1 1 1  -13    6    5 o  426.896   11.344  2092.62  110.922  2090.98  156.879  2094.27  156.855  426.344   16.080  426.681   16.065 -0.3371277 22.72967 
1 1 1  -13    6    6 o  717.383   17.163  5915.39  282.256  5664.71  399.288  6165.78  399.054  700.506   24.904  731.081   23.842 -30.57458 34.47691 
1 1 1  -13    6    7 o  446.503   16.620  2295.18  169.820   0.0000   0.0000  2295.18  169.820  ?   ?   446.503   16.620 0.000000 16.61967 
1 1 1  -13    6    8 o  477.645   17.487  2628.81  191.160   0.0000   0.0000  2628.81  191.160  ?   ?   477.645   17.487 0.000000 17.48750 
1 1 1  -13    6    9 o  796.737   26.910  7366.52  490.797   0.0000   0.0000  7366.52  490.797  ?   ?   796.737   26.910 0.000000 26.90986 
1 1 1  -13    6   10 o  232.823   11.552  624.407   61.466   0.0000   0.0000  624.407   61.466  ?   ?   232.823   11.552 0.000000 11.55231 
1 1 1  -13    6   11 o  455.833   16.999  2400.26  177.328   0.0000   0.0000  2400.26  177.328  ?   ?   455.833   16.999 0.000000 16.99941 
1 1 1  -13    6   12 o  163.143   10.521  307.215   39.137   0.0000   0.0000  307.215   39.137  ?   ?   163.143   10.521 0.000000 10.52070 
1 1 1  -13    6   13 o  315.105   9.5032  1142.22   68.569  1193.74   96.818  1090.37   97.125  321.614   13.160  307.239   13.825 14.37430 19.08683 
1 1 1  -13    6   14 o  340.394   9.9449  1333.75   77.521  1387.66  109.324  1279.24  109.940  346.542   13.789  332.572   14.455 13.96951 19.97676 
1 1 1  -13    6   15 o  186.172   7.7181  398.874   32.869  394.907   46.315  402.899   46.654  184.865   10.978  186.737   10.946 -1.871948 15.50295 
1 1 1  -13    6   16 o  175.879   7.6517  356.128   30.777  358.627   43.295  353.574   43.760  176.119   10.775  174.842   10.973 1.277618 15.37889 
1 1 1  -13    6   17 o  432.193   11.687  2157.03  115.685  2320.40  162.946  1990.99  164.268  446.864   15.932  413.353   17.374 33.51157 23.57285 
1 1 1  -13    6   18 o  430.887   11.668  2145.78  115.152  2220.17  161.884  2069.58  163.834  436.643   16.201  421.219   17.002 15.42392 23.48436 
1 1 1  -13    6   19 o  183.562   7.8373  388.396   32.904  367.931   45.680  410.465   47.436  178.116   11.245  188.205   11.043 -10.08919 15.76037 
1 1 1  -13    6   20 o  214.539   10.463  532.758   51.305   0.0000   0.0000  532.758   51.305  ?   ?   214.539   10.463 0.000000 10.46325 
1 1 1  -13    6   22 o  182.135   9.6922  384.209   40.323   0.0000   0.0000  384.209   40.323  ?   ?   182.135   9.6922 0.000000 9.692165 
1 1 1  -13    6   23 o  148.431   6.9200  254.189   23.482   0.0000   0.0000  254.189   23.482  ?   ?   148.431   6.9200 0.000000 6.919962 
1 1 1  -13    6   24 o  211.525   7.7950  516.720   37.734   0.0000   0.0000  516.720   37.734  ?   ?   211.525   7.7950 0.000000 7.794988 
1 1 1  -13    6   25 o  294.014   8.9681  1001.47   60.375   0.0000   0.0000  1001.47   60.375  ?   ?   294.014   8.9681 0.000000 8.968073 
1 1 1  -13    6   26 o  135.762   7.1899  213.451   22.297   0.0000   0.0000  213.451   22.297  ?   ?   135.762   7.1899 0.000000 7.189887 
1 1 1  -13    6   27 o  140.684   7.2517  229.627   23.309   0.0000   0.0000  229.627   23.309  ?   ?   140.684   7.2517 0.000000 7.251689 
1 1 1  -13    6   28 o  141.885   7.1551  234.020   23.198   0.0000   0.0000  234.020   23.198  ?   ?   141.885   7.1551 0.000000 7.155130 
1 1 1  -13    6   29 o  160.407   7.4158  299.983   27.196   0.0000   0.0000  299.983   27.196  ?   ?   160.407   7.4158 0.000000 7.415808 
1 1 1  -13    6   30 o   58.114   9.4176   40.753   12.117   0.0000   0.0000   40.753   12.117  ?   ?    58.114   9.4176 0.000000 9.417639 
1 1 1  -13    6   31 o   76.047   13.890   72.943   23.323   0.0000   0.0000   72.943   23.323  ?   ?    76.047   13.890 0.000000 13.89026 
1 1 1  -13    6   32 o  165.311   12.913  338.690   48.550   0.0000   0.0000  338.690   48.550  ?   ?   165.311   12.913 0.000000 12.91346 
1 1 1  -13    6   33 o   32.209   13.010   7.5081   14.842   0.0000   0.0000   7.5081   14.842  ?   ?    32.209   13.010 0.000000 13.00953 
1 1 1  -13    6   34 o   33.324   9.9368   13.721   8.1622   0.0000   0.0000   13.721   8.1622  ?   ?    33.324   9.9368 0.000000 9.936779 
1 1 1  -13    6   35 o   38.193   14.254   16.519   16.752   0.0000   0.0000   16.519   16.752  ?   ?    38.193   14.254 0.000000 14.25426 
1 1 1  -13    6   36 o   64.568   7.7047   50.563   11.180   0.0000   0.0000   50.563   11.180  ?   ?    64.568   7.7047 0.000000 7.704710 
1 1 1  -13    6   37 o   48.908   10.454   30.857   11.365   0.0000   0.0000   30.857   11.365  ?   ?    48.908   10.454 0.000000 10.45384 
1 1 1  -13    7    1 o  1315.30   30.061 19949.92  906.406 20078.77  1282.32 19821.27  1281.38  1314.89   42.597  1306.32   42.847 8.566895 60.41842 
1 1 1  -13    7    2 o  412.733   11.013  1955.64  104.112  2057.36  147.602  1854.91  146.875  423.042   15.245  401.600   15.985 21.44241 22.08926 
1 1 1  -13    7    3 o  947.133   22.022 10320.08  478.155 10428.72  676.591 10211.69  675.838  949.879   31.113  939.857   31.412 10.02155 44.21235 
1 1 1  -13    7    4 o  1073.83   24.780 13284.49  610.019 14171.13  863.006 12399.11  862.388  1106.09   34.076  1033.77   36.447 72.31628 49.89504 
1 1 1  -13    7    5 o  992.837   23.054 11354.03  524.707 11342.77  742.085 11365.29  742.011  989.360   32.764  990.354   32.728 -0.9942017 46.30987 
1 1 1  -13    7    6 o  878.889   29.336  8943.26  590.237   0.0000   0.0000  8943.26  590.237  ?   ?   878.889   29.336 0.000000 29.33608 
1 1 1  -13    7    7 o  1145.97   37.846 15331.15  992.865   0.0000   0.0000 15331.15  992.865  ?   ?   1145.97   37.846 0.000000 37.84558 
1 1 1  -13    7    8 o  352.319   14.224  1429.31  114.648   0.0000   0.0000  1429.31  114.648  ?   ?   352.319   14.224 0.000000 14.22409 
1 1 1  -13    7    9 o  242.044   11.746  674.719   64.983   0.0000   0.0000  674.719   64.983  ?   ?   242.044   11.746 0.000000 11.74647 
1 1 1  -13    7   10 o  350.206   14.205  1413.96  113.808   0.0000   0.0000  1413.96  113.808  ?   ?   350.206   14.205 0.000000 14.20533 
1 1 1  -13    7   11 o  693.338   23.909  5592.90  379.457   0.0000   0.0000  5592.90  379.457  ?   ?   693.338   23.909 0.000000 23.90940 
1 1 1  -13    7   12 o  199.910   11.017  461.013   50.292   0.0000   0.0000  461.013   50.292  ?   ?   199.910   11.017 0.000000 11.01670 
1 1 1  -13    7   13 o  190.562   10.914  419.180   47.479   0.0000   0.0000  419.180   47.479  ?   ?   190.562   10.914 0.000000 10.91414 
1 1 1  -13    7   14 o   91.506   7.2638   96.762   15.112   92.352   21.921  100.758   20.863   88.900   10.990   93.069   9.9319 -4.168320 14.81274 
1 1 1  -13    7   15 o  328.619   9.7846  1243.67   73.629  1300.26  104.049  1186.90  104.206  335.299   13.564  320.179   14.233 15.12048 19.66125 
1 1 1  -13    7   16 o  236.040   8.3896  641.453   45.325  646.695   63.916  636.152   64.283  236.490   11.827  234.520   11.997 1.970093 16.84649 
1 1 1  -13    7   17 o  288.827   9.1962  961.330   60.812  971.744   85.629  950.732   86.379  289.636   12.929  286.420   13.191 3.216064 18.47047 
1 1 1  -13    7   18 o  121.068   7.3377  169.147   20.270  173.337   28.574  164.902   28.758  122.172   10.298  119.087   10.646 3.085373 14.81208 
1 1 1  -13    7   19 o  115.989   7.4953  155.398   19.823  167.840   27.377  141.685   28.741  120.213   10.025  110.122   11.557 10.09083 15.29936 
1 1 1  -13    7   20 o   73.848   11.230   64.454   18.413   64.454   18.413   0.0000   0.0000   73.848   11.230  ?   ?  0.000000 11.22990 
1 1 1  -13    7   21 o  281.669   11.941  920.731   76.927   0.0000   0.0000  920.731   76.927  ?   ?   281.669   11.941 0.000000 11.94067 
1 1 1  -13    7   22 o   83.142   8.6214   80.566   16.194   0.0000   0.0000   80.566   16.194  ?   ?    83.142   8.6214 0.000000 8.621379 
1 1 1  -13    7   23 o  213.331   10.268  528.035   50.068   0.0000   0.0000  528.035   50.068  ?   ?   213.331   10.268 0.000000 10.26805 
1 1 1  -13    7   24 o   69.965   6.9975   56.954   11.073   0.0000   0.0000   56.954   11.073  ?   ?    69.965   6.9975 0.000000 6.997499 
1 1 1  -13    7   25 o  231.922   8.1259  622.454   43.136   0.0000   0.0000  622.454   43.136  ?   ?   231.922   8.1259 0.000000 8.125868 
1 1 1  -13    7   26 o  152.628   11.933  274.497   41.421   0.0000   0.0000  274.497   41.421  ?   ?   152.628   11.933 0.000000 11.93318 
1 1 1  -13    7   27 o  130.705   12.125  202.998   35.916   0.0000   0.0000  202.998   35.916  ?   ?   130.705   12.125 0.000000 12.12478 
1 1 1  -13    7   28 o  141.930   7.2565  234.390   23.532   0.0000   0.0000  234.390   23.532  ?   ?   141.930   7.2565 0.000000 7.256477 
1 1 1  -13    7   29 o   26.213   9.3864   6.9518   7.1512   0.0000   0.0000   6.9518   7.1512  ?   ?    26.213   9.3864 0.000000 9.386352 
1 1 1  -13    7   30 o   72.487   7.3429   61.922   12.034   0.0000   0.0000   61.922   12.034  ?   ?    72.487   7.3429 0.000000 7.342879 
1 1 1  -13    7   31 o   55.437   8.1654   36.867   10.067   0.0000   0.0000   36.867   10.067  ?   ?    55.437   8.1654 0.000000 8.165370 
1 1 1  -13    7   32 o   48.048   15.083   29.615   18.499   0.0000   0.0000   29.615   18.499  ?   ?    48.048   15.083 0.000000 15.08325 
1 1 1  -13    7   33 o   23.950   10.880  -6.0858   13.009   0.0000   0.0000  -6.0858   13.009  ?   ?    23.950   10.880 0.000000 10.87970 
1 1 1  -13    7   34 o   48.559   15.007   31.247   18.391   0.0000   0.0000   31.247   18.391  ?   ?    48.559   15.007 0.000000 15.00720 
1 1 1  -13    7   35 o   69.106   15.638   65.498   24.193   0.0000   0.0000   65.498   24.193  ?   ?    69.106   15.638 0.000000 15.63761 
1 1 1  -13    7   36 o   31.042   9.3211   12.001   7.1631   0.0000   0.0000   12.001   7.1631  ?   ?    31.042   9.3211 0.000000 9.321104 
1 1 1  -13    8    1 o  456.356   16.696  2395.06  174.378   0.0000   0.0000  2395.06  174.378  ?   ?   456.356   16.696 0.000000 16.69637 
1 1 1  -13    8    2 f  541.455   19.097  3373.90  236.677   0.0000   0.0000  3373.90  236.677  ?   ?   541.455   19.097 0.000000 19.09747 
1 1 1  -13    8    3 o  819.686   27.383  7757.59  513.821   0.0000   0.0000  7757.59  513.821  ?   ?   819.686   27.383 0.000000 27.38261 
1 1 1  -13    8    4 o  824.403   27.574  7852.92  520.383   0.0000   0.0000  7852.92  520.383  ?   ?   824.403   27.574 0.000000 27.57378 
1 1 1  -13    8    5 o  127.545   9.8532  187.759   28.586   0.0000   0.0000  187.759   28.586  ?   ?   127.545   9.8532 0.000000 9.853161 
1 1 1  -13    8    6 o  604.704   21.090  4218.43  291.909   0.0000   0.0000  4218.43  291.909  ?   ?   604.704   21.090 0.000000 21.08974 
1 1 1  -13    8    7 o  621.666   21.633  4464.10  307.828   0.0000   0.0000  4464.10  307.828  ?   ?   621.666   21.633 0.000000 21.63289 
1 1 1  -13    8    8 o  360.077   14.457  1493.70  119.097   0.0000   0.0000  1493.70  119.097  ?   ?   360.077   14.457 0.000000 14.45734 
1 1 1  -13    8    9 o  219.115   11.343  553.171   56.783   0.0000   0.0000  553.171   56.783  ?   ?   219.115   11.343 0.000000 11.34308 
1 1 1  -13    8   10 f  588.984   20.781  4020.41  280.150   0.0000   0.0000  4020.41  280.150  ?   ?   588.984   20.781 0.000000 20.78114 
1 1 1  -13    8   11 o  179.296   10.754  370.920   44.000   0.0000   0.0000  370.920   44.000  ?   ?   179.296   10.754 0.000000 10.75429 
1 1 1  -13    8   12 o  179.103   10.767  370.283   44.005   0.0000   0.0000  370.283   44.005  ?   ?   179.103   10.767 0.000000 10.76731 
1 1 1  -13    8   13 o  153.511   10.411  272.345   36.420   0.0000   0.0000  272.345   36.420  ?   ?   153.511   10.411 0.000000 10.41057 
1 1 1  -13    8   14 o  305.350   9.3851  1073.29   65.617  1042.69   93.013  1103.60   92.582  300.267   13.547  309.019   13.099 -8.752197 18.84433 
1 1 1  -13    8   15 o  390.680   10.865  1759.51   97.210  1817.47  137.531  1701.64  137.422  396.003   15.178  383.013   15.684 12.98914 21.82563 
1 1 1  -13    8   16 o  322.264   9.7034  1196.87   71.604  1206.61  101.238  1187.12  101.290  322.707   13.716  320.055   13.838 2.651550 19.48373 
1 1 1  -13    8   17 o  180.586   7.7691  375.702   32.087  419.106   45.558  332.976   45.201  190.372   10.480  169.420   11.710 20.95166 15.71466 
1 1 1  -13    8   18 o  211.499   8.1477  515.526   39.430  549.779   55.612  480.899   55.915  217.913   11.170  203.600   12.034 14.31325 16.41845 
1 1 1  -13    8   19 o  143.398   10.562  238.680   34.478  238.680   34.478   0.0000   0.0000  143.398   10.562  ?   ?  0.000000 10.56232 
1 1 1  -13    8   20 o  121.281   7.5621  169.931   20.920  157.708   28.877  183.433   30.350  116.303   10.960  125.562   10.644 -9.259018 15.27805 
1 1 1  -13    8   21 o   94.116   6.9075  102.449   14.800   0.0000   0.0000  102.449   14.800  ?   ?    94.116   6.9075 0.000000 6.907507 
1 1 1  -13    8   22 o  191.057   9.9257  423.093   43.324   0.0000   0.0000  423.093   43.324  ?   ?   191.057   9.9257 0.000000 9.925719 
1 1 1  -13    8   23 o   94.492   8.6197  103.915   18.466   0.0000   0.0000  103.915   18.466  ?   ?    94.492   8.6197 0.000000 8.619665 
1 1 1  -13    8   24 o  263.726   11.366  810.361   68.557   0.0000   0.0000  810.361   68.557  ?   ?   263.726   11.366 0.000000 11.36630 
1 1 1  -13    8   25 o   59.285   8.4762   41.475   11.192   0.0000   0.0000   41.475   11.192  ?   ?    59.285   8.4762 0.000000 8.476233 
1 1 1  -13    8   26 o   49.924   14.697   30.173   17.948   0.0000   0.0000   30.173   17.948  ?   ?    49.924   14.697 0.000000 14.69701 
1 1 1  -13    8   27 o  146.895   7.1785  250.579   24.100   0.0000   0.0000  250.579   24.100  ?   ?   146.895   7.1785 0.000000 7.178493 
1 1 1  -13    8   28 o   87.788   7.1146   90.018   14.196   0.0000   0.0000   90.018   14.196  ?   ?    87.788   7.1146 0.000000 7.114618 
1 1 1  -13    8   29 f  109.203   7.0339  139.270   17.515   0.0000   0.0000  139.270   17.515  ?   ?   109.203   7.0339 0.000000 7.033948 
1 1 1  -13    8   30 o   78.878   7.1217   73.147   12.739   0.0000   0.0000   73.147   12.739  ?   ?    78.878   7.1217 0.000000 7.121689 
1 1 1  -13    8   31 o   43.248   14.953   22.218   18.035   0.0000   0.0000   22.218   18.035  ?   ?    43.248   14.953 0.000000 14.95327 
1 1 1  -13    8   32 o   71.562   7.2747   60.775   11.769   0.0000   0.0000   60.775   11.769  ?   ?    71.562   7.2747 0.000000 7.274746 
1 1 1  -13    8   33 f   46.567   8.4816   26.545   8.7209   0.0000   0.0000   26.545   8.7209  ?   ?    46.567   8.4816 0.000000 8.481581 
1 1 1  -13    8   34 o   87.020   7.2614   90.092   14.354   0.0000   0.0000   90.092   14.354  ?   ?    87.020   7.2614 0.000000 7.261429 
1 1 1  -13    8   35 o   42.877   15.264   23.404   18.885   0.0000   0.0000   23.404   18.885  ?   ?    42.877   15.264 0.000000 15.26435 
1 1 1  -13    8   36 o   29.108   12.723   0.6784   16.094   0.0000   0.0000   0.6784   16.094  ?   ?    29.108   12.723 0.000000 12.72283 
1 1 1  -13    9    1 o  960.721   31.687 10673.58  696.919   0.0000   0.0000 10673.58  696.919  ?   ?   960.721   31.687 0.000000 31.68693 
1 1 1  -13    9    2 o  350.212   13.919  1410.33  111.527   0.0000   0.0000  1410.33  111.527  ?   ?   350.212   13.919 0.000000 13.91923 
1 1 1  -13    9    3 f  331.793   13.492  1266.03  102.411   0.0000   0.0000  1266.03  102.411  ?   ?   331.793   13.492 0.000000 13.49234 
1 1 1  -13    9    4 o  225.833   11.185  586.760   57.724   0.0000   0.0000  586.760   57.724  ?   ?   225.833   11.185 0.000000 11.18468 
1 1 1  -13    9    5 o  888.028   29.584  9141.59  601.425   0.0000   0.0000  9141.59  601.425  ?   ?   888.028   29.584 0.000000 29.58435 
1 1 1  -13    9    6 o  444.003   16.527  2271.23  167.931   0.0000   0.0000  2271.23  167.931  ?   ?   444.003   16.527 0.000000 16.52742 
1 1 1  -13    9    7 o  713.701   24.374  5901.43  398.202   0.0000   0.0000  5901.43  398.202  ?   ?   713.701   24.374 0.000000 24.37395 
1 1 1  -13    9    8 o  797.952   27.027  7407.32  493.674   0.0000   0.0000  7407.32  493.674  ?   ?   797.952   27.027 0.000000 27.02662 
1 1 1  -13    9    9 o  228.853   11.529  603.585   60.291   0.0000   0.0000  603.585   60.291  ?   ?   228.853   11.529 0.000000 11.52907 
1 1 1  -13    9   10 o  185.368   10.810  396.350   45.738   0.0000   0.0000  396.350   45.738  ?   ?   185.368   10.810 0.000000 10.81026 
1 1 1  -13    9   11 o  114.452   9.9645  151.704   25.884   0.0000   0.0000  151.704   25.884  ?   ?   114.452   9.9645 0.000000 9.964455 
1 1 1  -13    9   12 o  150.350   10.361  261.225   35.491   0.0000   0.0000  261.225   35.491  ?   ?   150.350   10.361 0.000000 10.36051 
1 1 1  -13    9   13 o  347.688   14.296  1398.16  113.701   0.0000   0.0000  1398.16  113.701  ?   ?   347.688   14.296 0.000000 14.29555 
1 1 1  -13    9   14 o  324.057   13.754  1214.90  101.943   0.0000   0.0000  1214.90  101.943  ?   ?   324.057   13.754 0.000000 13.75396 
1 1 1  -13    9   15 o   62.671   7.9029   45.856   11.102   36.885   16.314   53.594   15.152   55.416   13.057   67.491   10.104 -12.07495 16.50992 
1 1 1  -13    9   16 o  108.006   7.3020  134.678   17.973  120.548   25.624  148.363   25.217  101.629   11.183  113.074   9.8256 -11.44431 14.88633 
1 1 1  -13    9   17 o  331.961   9.9147  1271.28   75.367  1306.10  106.782  1236.71  106.388  335.444   13.916  326.294   14.257 9.149109 19.92312 
1 1 1  -13    9   18 o  481.094   18.115  2710.60  199.433  2710.60  199.433   0.0000   0.0000  481.094   18.115  ?   ?  0.000000 18.11531 
1 1 1  -13    9   19 o  158.753   7.6223  290.668   27.659  272.926   39.069  308.495   39.163  153.264   11.197  163.115   10.530 -9.851105 15.37020 
1 1 1  -13    9   20 o  163.778   7.7099  309.453   28.866  338.778   40.547  279.318   41.104  170.941   10.396  154.917   11.660 16.02412 15.62124 
1 1 1  -13    9   21 o  209.709   7.7413  507.200   37.152   0.0000   0.0000  507.200   37.152  ?   ?   209.709   7.7413 0.000000 7.741281 
1 1 1  -13    9   22 o  112.435   6.8295  146.042   17.520   0.0000   0.0000  146.042   17.520  ?   ?   112.435   6.8295 0.000000 6.829512 
1 1 1  -13    9   23 o  133.909   8.9418  208.092   27.292   0.0000   0.0000  208.092   27.292  ?   ?   133.909   8.9418 0.000000 8.941800 
1 1 1  -13    9   24 o   84.635   9.1559   83.869   17.482   0.0000   0.0000   83.869   17.482  ?   ?    84.635   9.1559 0.000000 9.155929 
1 1 1  -13    9   25 o   90.930   8.7625   96.693   18.040   0.0000   0.0000   96.693   18.040  ?   ?    90.930   8.7625 0.000000 8.762469 
1 1 1  -13    9   27 o   95.908   7.0154  107.139   15.318   0.0000   0.0000  107.139   15.318  ?   ?    95.908   7.0154 0.000000 7.015444 
1 1 1  -13    9   28 o  147.242   7.2498  252.567   24.396   0.0000   0.0000  252.567   24.396  ?   ?   147.242   7.2498 0.000000 7.249803 
1 1 1  -13    9   29 o   57.354   7.8845   39.116   10.093   0.0000   0.0000   39.116   10.093  ?   ?    57.354   7.8845 0.000000 7.884478 
1 1 1  -13    9   30 o   86.135   7.1207   87.181   13.935   0.0000   0.0000   87.181   13.935  ?   ?    86.135   7.1207 0.000000 7.120728 
1 1 1  -13    9   31 o   81.140   7.0638   77.638   13.008   0.0000   0.0000   77.638   13.008  ?   ?    81.140   7.0638 0.000000 7.063790 
1 1 1  -13    9   32 o   33.142   9.3553   13.517   7.4169   0.0000   0.0000   13.517   7.4169  ?   ?    33.142   9.3553 0.000000 9.355330 
1 1 1  -13    9   33 o  109.609   7.1200  142.093   17.794   0.0000   0.0000  142.093   17.794  ?   ?   109.609   7.1200 0.000000 7.119990 
1 1 1  -13    9   34 o   32.346   9.5061   12.935   7.5142   0.0000   0.0000   12.935   7.5142  ?   ?    32.346   9.5061 0.000000 9.506148 
1 1 1  -13    9   35 o   28.651   9.1019   9.9206   6.7180   0.0000   0.0000   9.9206   6.7180  ?   ?    28.651   9.1019 0.000000 9.101883 
1 1 1  -13   10    1 o  318.238   13.085  1164.53   95.255   0.0000   0.0000  1164.53   95.255  ?   ?   318.238   13.085 0.000000 13.08469 
1 1 1  -13   10    2 o  848.434   28.258  8322.27  548.842   0.0000   0.0000  8322.27  548.842  ?   ?   848.434   28.258 0.000000 28.25768 
1 1 1  -13   10    3 o  536.759   18.982  3318.97  233.209   0.0000   0.0000  3318.97  233.209  ?   ?   536.759   18.982 0.000000 18.98244 
1 1 1  -13   10    4 f  814.500   27.281  7679.76  508.665   0.0000   0.0000  7679.76  508.665  ?   ?   814.500   27.281 0.000000 27.28068 
1 1 1  -13   10    5 o  523.505   18.662  3160.35  223.603   0.0000   0.0000  3160.35  223.603  ?   ?   523.505   18.662 0.000000 18.66179 
1 1 1  -13   10    6 o  956.345   31.858 10665.76  697.472   0.0000   0.0000 10665.76  697.472  ?   ?   956.345   31.858 0.000000 31.85807 
1 1 1  -13   10    7 o  444.270   16.538  2276.98  168.136   0.0000   0.0000  2276.98  168.136  ?   ?   444.270   16.538 0.000000 16.53761 
1 1 1  -13   10    8 o  380.346   14.913  1668.58  129.774   0.0000   0.0000  1668.58  129.774  ?   ?   380.346   14.913 0.000000 14.91253 
1 1 1  -13   10    9 o  180.007   10.594  373.703   43.524   0.0000   0.0000  373.703   43.524  ?   ?   180.007   10.594 0.000000 10.59411 
1 1 1  -13   10   10 o  399.395   15.519  1843.31  141.817   0.0000   0.0000  1843.31  141.817  ?   ?   399.395   15.519 0.000000 15.51865 
1 1 1  -13   10   11 o  234.402   11.720  634.037   62.776   0.0000   0.0000  634.037   62.776  ?   ?   234.402   11.720 0.000000 11.71955 
1 1 1  -13   10   12 o   50.667   10.995   30.689   12.403   0.0000   0.0000   30.689   12.403  ?   ?    50.667   10.995 0.000000 10.99463 
1 1 1  -13   10   13 o  196.956   11.089  448.125   49.867   0.0000   0.0000  448.125   49.867  ?   ?   196.956   11.089 0.000000 11.08935 
1 1 1  -13   10   14 f   96.365   10.109  108.062   22.001   0.0000   0.0000  108.062   22.001  ?   ?    96.365   10.109 0.000000 10.10925 
1 1 1  -13   10   15 o  279.427   12.794  903.878   81.739   0.0000   0.0000  903.878   81.739  ?   ?   279.427   12.794 0.000000 12.79428 
1 1 1  -13   10   16 o  265.450   12.548  816.271   76.144   0.0000   0.0000  816.271   76.144  ?   ?   265.450   12.548 0.000000 12.54827 
1 1 1  -13   10   17 o  409.418   11.306  1937.30  106.010  1819.86  150.171  2053.96  149.672  394.912   16.625  420.035   15.571 -25.12350 22.77798 
1 1 1  -13   10   18 o  177.017   7.8118  361.273   31.622  343.829   44.963  378.346   44.482  172.098   11.462  180.691   10.788 -8.593475 15.74023 
1 1 1  -13   10   19 o   52.442   8.7867   32.538   10.190   23.532   14.415   41.533   14.407   44.689   13.175   59.012   11.056 -14.32311 17.19925 
1 1 1  -13   10   20 o  147.028   10.876  251.319   36.398   0.0000   0.0000  251.319   36.398  ?   ?   147.028   10.876 0.000000 10.87602 
1 1 1  -13   10   21 o  183.382   6.1381  387.118   25.768  396.140   46.705  383.170   30.895  184.627   11.086  182.266   7.4096 2.361588 13.33426 
1 1 1  -13   10   22 o   38.057   7.8858   17.310   6.6535   0.0000   0.0000   17.310   6.6535  ?   ?    38.057   7.8858 0.000000 7.885767 
1 1 1  -13   10   23 o  149.513   7.2776  258.312   24.869   0.0000   0.0000  258.312   24.869  ?   ?   149.513   7.2776 0.000000 7.277634 
1 1 1  -13   10   24 o   12.730   6.2103 -10.9352   5.9112   0.0000   0.0000 -10.9352   5.9112  ?   ?    12.730   6.2103 0.000000 6.210346 
1 1 1  -13   10   25 o  121.914   8.8910  173.391   24.678   0.0000   0.0000  173.391   24.678  ?   ?   121.914   8.8910 0.000000 8.890985 
1 1 1  -13   10   26 o  193.936   9.8785  440.503   43.774   0.0000   0.0000  440.503   43.774  ?   ?   193.936   9.8785 0.000000 9.878470 
1 1 1  -13   10   28 o   89.753   7.0211   94.169   14.331   0.0000   0.0000   94.169   14.331  ?   ?    89.753   7.0211 0.000000 7.021063 
1 1 1  -13   10   29 o   75.697   7.2562   67.401   12.438   0.0000   0.0000   67.401   12.438  ?   ?    75.697   7.2562 0.000000 7.256245 
1 1 1  -13   10   30 o  119.794   7.1177  168.279   19.458   0.0000   0.0000  168.279   19.458  ?   ?   119.794   7.1177 0.000000 7.117666 
1 1 1  -13   10   31 o   70.810   14.815   64.980   23.274   0.0000   0.0000   64.980   23.274  ?   ?    70.810   14.815 0.000000 14.81453 
1 1 1  -13   10   32 f   51.289   8.2746   31.909   9.3979   0.0000   0.0000   31.909   9.3979  ?   ?    51.289   8.2746 0.000000 8.274565 
1 1 1  -13   10   33 o   30.804   9.3923   11.528   7.2340   0.0000   0.0000   11.528   7.2340  ?   ?    30.804   9.3923 0.000000 9.392299 
1 1 1  -13   10   34 o   48.484   8.5199   28.906   9.1242   0.0000   0.0000   28.906   9.1242  ?   ?    48.484   8.5199 0.000000 8.519930 
1 1 1  -13   11    1 o  948.095   31.338 10415.07  680.172   0.0000   0.0000 10415.07  680.172  ?   ?   948.095   31.338 0.000000 31.33752 
1 1 1  -13   11    2 o  219.494   10.915  554.305   54.751   0.0000   0.0000  554.305   54.751  ?   ?   219.494   10.915 0.000000 10.91525 
1 1 1  -13   11    3 o  263.198   11.870  797.018   71.433   0.0000   0.0000  797.018   71.433  ?   ?   263.198   11.870 0.000000 11.86951 
1 1 1  -13   11    4 o  295.851   12.631  1007.35   85.470   0.0000   0.0000  1007.35   85.470  ?   ?   295.851   12.631 0.000000 12.63116 
1 1 1  -13   11    5 o   41.060   11.709   19.828   11.559   0.0000   0.0000   19.828   11.559  ?   ?    41.060   11.709 0.000000 11.70893 
1 1 1  -13   11    6 o  559.149   19.718  3613.99  252.355   0.0000   0.0000  3613.99  252.355  ?   ?   559.149   19.718 0.000000 19.71811 
1 1 1  -13   11    7 o  843.529   28.417  8304.68  548.724   0.0000   0.0000  8304.68  548.724  ?   ?   843.529   28.417 0.000000 28.41681 
1 1 1  -13   11    8 o  318.579   13.312  1170.32   97.007   0.0000   0.0000  1170.32   97.007  ?   ?   318.579   13.312 0.000000 13.31204 
1 1 1  -13   11    9 o  346.784   14.050  1388.04  111.461   0.0000   0.0000  1388.04  111.461  ?   ?   346.784   14.050 0.000000 14.04963 
1 1 1  -13   11   10 o   70.103   10.483   57.753   16.330   0.0000   0.0000   57.753   16.330  ?   ?    70.103   10.483 0.000000 10.48264 
1 1 1  -13   11   11 o  149.886   10.291  259.633   35.146   0.0000   0.0000  259.633   35.146  ?   ?   149.886   10.291 0.000000 10.29100 
1 1 1  -13   11   12 o  217.225   11.368  544.912   56.413   0.0000   0.0000  544.912   56.413  ?   ?   217.225   11.368 0.000000 11.36805 
1 1 1  -13   11   13 o  103.468   9.9972  124.344   23.418   0.0000   0.0000  124.344   23.418  ?   ?   103.468   9.9972 0.000000 9.997193 
1 1 1  -13   11   14 o  113.037   10.169  148.328   26.070   0.0000   0.0000  148.328   26.070  ?   ?   113.037   10.169 0.000000 10.16922 
1 1 1  -13   11   15 o  203.972   11.332  481.459   52.780   0.0000   0.0000  481.459   52.780  ?   ?   203.972   11.332 0.000000 11.33202 
1 1 1  -13   11   16 o   56.143   10.928   37.604   13.558   0.0000   0.0000   37.604   13.558  ?   ?    56.143   10.928 0.000000 10.92768 
1 1 1  -13   11   17 o  339.948   14.421  1343.88  112.127  1343.88  112.127   0.0000   0.0000  339.948   14.421  ?   ?  0.000000 14.42070 
1 1 1  -13   11   18 f  136.149   10.539  215.280   32.637   0.0000   0.0000  215.280   32.637  ?   ?   136.149   10.539 0.000000 10.53866 
1 1 1  -13   11   19 o  164.880   10.991  315.657   41.307   0.0000   0.0000  315.657   41.307  ?   ?   164.880   10.991 0.000000 10.99123 
1 1 1  -13   11   20 o  285.185   9.2795  939.556   60.586  965.585   85.814  913.687   85.550  288.029   13.030  280.055   13.364 7.973663 18.66484 
1 1 1  -13   11   21 o  317.029   9.8024  1162.90   71.156  1160.19  100.559  1165.62  100.700  315.155   13.953  315.899   13.940 -0.7446899 19.72323 
1 1 1  -13   11   22 f  401.154   10.908  1867.60  100.218   0.0000   0.0000  1867.60  100.218  ?   ?   401.154   10.908 0.000000 10.90783 
1 1 1  -13   11   23 o  276.340   8.9035  884.316   56.329   0.0000   0.0000  884.316   56.329  ?   ?   276.340   8.9035 0.000000 8.903455 
1 1 1  -13   11   24 o  208.708   7.7582  504.225   37.055   0.0000   0.0000  504.225   37.055  ?   ?   208.708   7.7582 0.000000 7.758225 
1 1 1  -13   11   25 o  116.712   6.9724  158.009   18.570   0.0000   0.0000  158.009   18.570  ?   ?   116.712   6.9724 0.000000 6.972433 
1 1 1  -13   11   26 o  141.478   9.0184  234.304   29.097   0.0000   0.0000  234.304   29.097  ?   ?   141.478   9.0184 0.000000 9.018399 
1 1 1  -13   11   27 o  171.310   9.4194  344.926   36.849   0.0000   0.0000  344.926   36.849  ?   ?   171.310   9.4194 0.000000 9.419393 
1 1 1  -13   11   28 o  120.549   8.6903  171.155   23.855   0.0000   0.0000  171.155   23.855  ?   ?   120.549   8.6903 0.000000 8.690321 
1 1 1  -13   11   29 f   33.557   9.9564   13.577   8.2106   0.0000   0.0000   13.577   8.2106  ?   ?    33.557   9.9564 0.000000 9.956368 
1 1 1  -13   11   30 o  111.182   6.9253  144.997   17.563   0.0000   0.0000  144.997   17.563  ?   ?   111.182   6.9253 0.000000 6.925257 
1 1 1  -13   11   31 o  150.128   7.2656  265.351   24.931   0.0000   0.0000  265.351   24.931  ?   ?   150.128   7.2656 0.000000 7.265553 
1 1 1  -13   11   32 o   68.643   7.3517   56.103   11.389   0.0000   0.0000   56.103   11.389  ?   ?    68.643   7.3517 0.000000 7.351717 
1 1 1  -13   11   33 o   31.153   9.0660   11.920   6.8638   0.0000   0.0000   11.920   6.8638  ?   ?    31.153   9.0660 0.000000 9.065970 
1 1 1  -13   12    1 o   47.366   7.5742   26.377   7.9474   31.121   11.658   22.258   10.863   51.163   10.297   43.206   10.954 7.957497 15.03352 
1 1 1  -13   12    2 o  436.019   16.122  2189.53  160.874   0.0000   0.0000  2189.53  160.874  ?   ?   436.019   16.122 0.000000 16.12237 
1 1 1  -13   12    3 o  292.974   12.507  987.923   83.809   0.0000   0.0000  987.923   83.809  ?   ?   292.974   12.507 0.000000 12.50724 
1 1 1  -13   12    4 o  432.479   16.089  2156.18  159.238   0.0000   0.0000  2156.18  159.238  ?   ?   432.479   16.089 0.000000 16.08945 
1 1 1  -13   12    5 o  668.422   22.932  5178.33  350.871   0.0000   0.0000  5178.33  350.871  ?   ?   668.422   22.932 0.000000 22.93195 
1 1 1  -13   12    6 o  491.119   17.781  2786.99  199.863   0.0000   0.0000  2786.99  199.863  ?   ?   491.119   17.781 0.000000 17.78132 
1 1 1  -13   12    7 o  417.844   15.794  2016.10  151.019   0.0000   0.0000  2016.10  151.019  ?   ?   417.844   15.794 0.000000 15.79432 
1 1 1  -13   12    8 o  567.599   20.050  3737.17  260.477   0.0000   0.0000  3737.17  260.477  ?   ?   567.599   20.050 0.000000 20.04985 
1 1 1  -13   12    9 o  284.323   12.530  932.736   81.467   0.0000   0.0000  932.736   81.467  ?   ?   284.323   12.530 0.000000 12.52967 
1 1 1  -13   12   10 o  440.097   16.507  2243.17  166.244   0.0000   0.0000  2243.17  166.244  ?   ?   440.097   16.507 0.000000 16.50705 
1 1 1  -13   12   11 o  125.131   9.9609  181.243   28.338   0.0000   0.0000  181.243   28.338  ?   ?   125.131   9.9609 0.000000 9.960942 
1 1 1  -13   12   12 o  366.080   14.665  1551.59  122.818   0.0000   0.0000  1551.59  122.818  ?   ?   366.080   14.665 0.000000 14.66450 
1 1 1  -13   12   13 o  472.837   17.604  2601.41  190.482   0.0000   0.0000  2601.41  190.482  ?   ?   472.837   17.604 0.000000 17.60365 
1 1 1  -13   12   14 o  168.896   10.648  330.084   41.017   0.0000   0.0000  330.084   41.017  ?   ?   168.896   10.648 0.000000 10.64780 
1 1 1  -13   12   15 o  140.865   10.375  229.995   33.268   0.0000   0.0000  229.995   33.268  ?   ?   140.865   10.375 0.000000 10.37487 
1 1 1  -13   12   17 o  372.970   15.177  1620.52  129.492   0.0000   0.0000  1620.52  129.492  ?   ?   372.970   15.177 0.000000 15.17671 
1 1 1  -13   12   18 o  133.897   10.554  208.310   32.134   0.0000   0.0000  208.310   32.134  ?   ?   133.897   10.554 0.000000 10.55409 
1 1 1  -13   12   19 o  112.207   7.4951  145.560   19.169  143.471   27.590  147.510   26.653  110.847   11.003  112.510   10.453 -1.662964 15.17643 
1 1 1  -13   12   20 o  309.548   9.6897  1108.03   68.675  1199.63   97.406  1017.50   96.840  320.882   13.270  295.066   14.360 25.81668 19.55240 
1 1 1  -13   12   21 o  141.831   7.7056  232.506   24.960  219.382   35.252  245.699   35.346  137.090   11.318  145.267   10.689 -8.176514 15.56717 
1 1 1  -13   12   22 o  218.905   6.6817  552.429   33.492  466.838   60.276  590.655   40.282  199.506   13.254  226.130   7.7822 -26.62445 15.37006 
1 1 1  -13   12   23 o  155.678   7.2769  280.279   25.898   0.0000   0.0000  280.279   25.898  ?   ?   155.678   7.2769 0.000000 7.276949 
1 1 1  -13   12   24 o   83.324   6.9841   80.738   13.218   0.0000   0.0000   80.738   13.218  ?   ?    83.324   6.9841 0.000000 6.984117 
1 1 1  -13   12   25 o  136.642   7.0575  216.630   22.032   0.0000   0.0000  216.630   22.032  ?   ?   136.642   7.0575 0.000000 7.057498 
1 1 1  -13   12   26 o   99.825   6.8884  115.989   15.667   0.0000   0.0000  115.989   15.667  ?   ?    99.825   6.8884 0.000000 6.888350 
1 1 1  -13   12   27 o  167.294   7.2992  326.052   27.926   0.0000   0.0000  326.052   27.926  ?   ?   167.294   7.2992 0.000000 7.299243 
1 1 1  -13   12   28 o   51.959   9.3527   32.695   10.731   0.0000   0.0000   32.695   10.731  ?   ?    51.959   9.3527 0.000000 9.352720 
1 1 1  -13   12   29 o  133.246   8.7814  210.152   26.674   0.0000   0.0000  210.152   26.674  ?   ?   133.246   8.7814 0.000000 8.781442 
1 1 1  -13   12   30 o  158.978   9.2168  301.173   33.447   0.0000   0.0000  301.173   33.447  ?   ?   158.978   9.2168 0.000000 9.216848 
1 1 1  -13   12   31 o   35.717   9.8645   15.802   8.3434   0.0000   0.0000   15.802   8.3434  ?   ?    35.717   9.8645 0.000000 9.864522 
1 1 1  -13   12   32 o   56.661   7.7617   38.596   9.8172   0.0000   0.0000   38.596   9.8172  ?   ?    56.661   7.7617 0.000000 7.761741 
1 1 1  -13   12   33 o   34.594   13.467   11.379   15.360   0.0000   0.0000   11.379   15.360  ?   ?    34.594   13.467 0.000000 13.46713 
1 1 1  -13   13    1 o  352.761   9.8663  1429.47   79.709  1495.89  114.008  1365.96  111.484  360.498   13.821  344.427   14.150 16.07065 19.77953 
1 1 1  -13   13    2 o  461.585   11.881  2449.28  125.617  2621.42  179.046  2282.40  176.286  476.923   16.401  444.835   17.320 32.08896 23.85310 
1 1 1  -13   13    3 o  589.437   14.419  3997.11  194.842  4248.27  276.836  3750.57  274.278  606.334   19.944  569.405   21.048 36.92920 28.99622 
1 1 1  -13   13    4 o  590.084   20.563  4029.34  277.736   0.0000   0.0000  4029.34  277.736  ?   ?   590.084   20.563 0.000000 20.56283 
1 1 1  -13   13    5 o  138.046   9.6960  219.955   30.489   0.0000   0.0000  219.955   30.489  ?   ?   138.046   9.6960 0.000000 9.696011 
1 1 1  -13   13    6 o  192.196   10.493  425.804   46.057   0.0000   0.0000  425.804   46.057  ?   ?   192.196   10.493 0.000000 10.49314 
1 1 1  -13   13    7 o  318.393   13.232  1169.46   96.367   0.0000   0.0000  1169.46   96.367  ?   ?   318.393   13.232 0.000000 13.23158 
1 1 1  -13   13    8 o  334.176   13.656  1289.29  104.398   0.0000   0.0000  1289.29  104.398  ?   ?   334.176   13.656 0.000000 13.65627 
1 1 1  -13   13    9 o  196.820   10.742  447.019   48.284   0.0000   0.0000  447.019   48.284  ?   ?   196.820   10.742 0.000000 10.74195 
1 1 1  -13   13   10 o  193.848   10.722  433.789   47.461   0.0000   0.0000  433.789   47.461  ?   ?   193.848   10.722 0.000000 10.72183 
1 1 1  -13   13   11 o  568.286   20.215  3765.08  262.938   0.0000   0.0000  3765.08  262.938  ?   ?   568.286   20.215 0.000000 20.21527 
1 1 1  -13   13   12 o  509.738   18.551  3026.53  216.410   0.0000   0.0000  3026.53  216.410  ?   ?   509.738   18.551 0.000000 18.55050 
1 1 1  -13   13   13 o  665.039   23.308  5207.84  354.803   0.0000   0.0000  5207.84  354.803  ?   ?   665.039   23.308 0.000000 23.30842 
1 1 1  -13   13   14 o  476.487   17.718  2649.29  193.198   0.0000   0.0000  2649.29  193.198  ?   ?   476.487   17.718 0.000000 17.71775 
1 1 1  -13   13   16 o  274.866   12.698  876.467   79.795   0.0000   0.0000  876.467   79.795  ?   ?   274.866   12.698 0.000000 12.69792 
1 1 1  -13   13   17 o   52.875   10.968   33.481   12.859   0.0000   0.0000   33.481   12.859  ?   ?    52.875   10.968 0.000000 10.96813 
1 1 1  -13   13   18 o  242.137   12.166  680.840   67.316   0.0000   0.0000  680.840   67.316  ?   ?   242.137   12.166 0.000000 12.16609 
1 1 1  -13   13   19 o  179.112   7.9474  370.284   32.551  376.634   46.809  364.338   45.297  179.991   11.403  177.057   11.218 2.933609 15.99559 
1 1 1  -13   13   20 o  167.613   7.8762  324.475   30.179  359.084   43.295  291.766   42.090  175.778   10.796  158.184   11.689 17.59470 15.91234 
1 1 1  -13   13   21 o   51.334   9.6517   31.460   10.941   26.539   14.626   37.714   16.488   47.022   13.089   55.788   13.115 -8.766155 18.52846 
1 1 1  -13   13   22 o   80.470   7.9640   75.490   14.499   68.944   20.697   81.798   20.317   75.965   12.305   83.216   10.913 -7.250694 16.44742 
1 1 1  -13   13   23 o   98.380   7.0787  112.295   15.858   0.0000   0.0000  112.295   15.858  ?   ?    98.380   7.0787 0.000000 7.078673 
1 1 1  -13   13   24 o  199.270   7.7980  460.662   35.554   0.0000   0.0000  460.662   35.554  ?   ?   199.270   7.7980 0.000000 7.797971 
1 1 1  -13   13   25 o  192.791   7.4609  431.642   32.912   0.0000   0.0000  431.642   32.912  ?   ?   192.791   7.4609 0.000000 7.460914 
1 1 1  -13   13   26 o  153.566   7.0764  274.239   24.845   0.0000   0.0000  274.239   24.845  ?   ?   153.566   7.0764 0.000000 7.076420 
1 1 1  -13   13   27 o  103.188   6.6872  124.136   15.733   0.0000   0.0000  124.136   15.733  ?   ?   103.188   6.6872 0.000000 6.687187 
1 1 1  -13   13   28 o   48.466   7.7720   28.115   8.3434   0.0000   0.0000   28.115   8.3434  ?   ?    48.466   7.7720 0.000000 7.771967 
1 1 1  -13   13   29 o   79.549   6.8882   74.412   12.438   0.0000   0.0000   74.412   12.438  ?   ?    79.549   6.8882 0.000000 6.888186 
1 1 1  -13   13   30 o   47.472   9.7272   27.819   10.230   0.0000   0.0000   27.819   10.230  ?   ?    47.472   9.7272 0.000000 9.727160 
1 1 1  -13   13   31 o  100.019   8.4836  119.537   19.269   0.0000   0.0000  119.537   19.269  ?   ?   100.019   8.4836 0.000000 8.483635 
1 1 1  -13   13   32 o   91.951   8.4994  101.498   17.713   0.0000   0.0000  101.498   17.713  ?   ?    91.951   8.4994 0.000000 8.499360 
1 1 1  -13   14    1 o  668.143   16.130  5140.07  247.065  4914.25  350.843  5362.22  347.979  651.234   23.539  680.669   22.331 -29.43463 32.44629 
1 1 1  -13   14    2 o  716.079   17.153  5910.43  281.579  5732.42  399.789  6085.66  396.655  702.638   24.859  724.331   23.921 -21.69269 34.49889 
1 1 1  -13   14    3 o  211.354   7.6879  513.333   37.187  531.981   53.676  496.121   51.568  214.889   10.932  207.506   10.878 7.382767 15.42238 
1 1 1  -13   14    4 o  382.332   10.452  1680.97   91.525  1716.05  130.690  1647.21  128.216  385.677   14.809  377.847   14.831 7.829437 20.95872 
1 1 1  -13   14    5 o  444.118   11.605  2270.05  118.049  2382.94  168.169  2160.38  165.751  454.172   16.178  432.291   16.757 21.88144 23.29226 
1 1 1  -13   14    6 o  613.230   21.342  4369.73  299.568   0.0000   0.0000  4369.73  299.568  ?   ?   613.230   21.342 0.000000 21.34205 
1 1 1  -13   14    7 o  419.468   15.813  2034.90  151.785   0.0000   0.0000  2034.90  151.785  ?   ?   419.468   15.813 0.000000 15.81276 
1 1 1  -13   14    8 o  187.311   10.473  404.862   44.792   0.0000   0.0000  404.862   44.792  ?   ?   187.311   10.473 0.000000 10.47308 
1 1 1  -13   14    9 o  168.108   10.206  326.312   39.145   0.0000   0.0000  326.312   39.145  ?   ?   168.108   10.206 0.000000 10.20574 
1 1 1  -13   14   10 o  263.830   12.066  803.980   72.783   0.0000   0.0000  803.980   72.783  ?   ?   263.830   12.066 0.000000 12.06589 
1 1 1  -13   14   11 o  635.555   22.275  4733.81  324.046   0.0000   0.0000  4733.81  324.046  ?   ?   635.555   22.275 0.000000 22.27541 
1 1 1  -13   14   12 o  856.750   29.521  8769.83  578.933   0.0000   0.0000  8769.83  578.933  ?   ?   856.750   29.521 0.000000 29.52052 
1 1 1  -13   14   13 o  436.126   16.513  2214.20  164.799   0.0000   0.0000  2214.20  164.799  ?   ?   436.126   16.513 0.000000 16.51313 
1 1 1  -13   14   15 o  307.065   13.271  1094.28   93.200   0.0000   0.0000  1094.28   93.200  ?   ?   307.065   13.271 0.000000 13.27131 
1 1 1  -13   14   16 f  250.777   12.087  729.272   69.284   0.0000   0.0000  729.272   69.284  ?   ?   250.777   12.087 0.000000 12.08720 
1 1 1  -13   14   17 o   66.476   10.803   52.344   15.899   0.0000   0.0000   52.344   15.899  ?   ?    66.476   10.803 0.000000 10.80337 
1 1 1  -13   14   18 o  274.935   12.768  879.039   80.254   0.0000   0.0000  879.039   80.254  ?   ?   274.935   12.768 0.000000 12.76806 
1 1 1  -13   14   19 o  187.718   11.206  409.599   48.003   0.0000   0.0000  409.599   48.003  ?   ?   187.718   11.206 0.000000 11.20585 
1 1 1  -13   14   20 o  128.751   7.8544  191.804   23.072  161.801   32.716  221.490   32.543  117.357   12.345  137.939   10.367 -20.58171 16.12082 
1 1 1  -13   14   21 o  162.725   8.0285  306.394   29.857  242.158   42.197  370.794   42.251  143.475   12.969  178.515   10.369 -35.03934 16.60483 
1 1 1  -13   14   22 o  269.898   9.2810  845.369   57.339  918.712   82.078  775.456   80.136  279.827   12.829  256.635   13.670 23.19214 18.74734 
1 1 1  -13   14   23 o   67.345   13.390   55.213   19.945   0.0000   0.0000   55.213   19.945  ?   ?    67.345   13.390 0.000000 13.39040 
1 1 1  -13   14   25 o   68.507   13.039   57.536   19.730   0.0000   0.0000   57.536   19.730  ?   ?    68.507   13.039 0.000000 13.03901 
1 1 1  -13   14   26 o   51.986   7.6143   32.092   8.8055   0.0000   0.0000   32.092   8.8055  ?   ?    51.986   7.6143 0.000000 7.614307 
1 1 1  -13   14   27 o   66.357   6.9825   51.775   10.463   0.0000   0.0000   51.775   10.463  ?   ?    66.357   6.9825 0.000000 6.982497 
1 1 1  -13   14   28 o  132.026   6.9490  203.838   20.958   0.0000   0.0000  203.838   20.958  ?   ?   132.026   6.9490 0.000000 6.948954 
1 1 1  -13   14   29 o   55.449   8.8996   37.223   10.930   0.0000   0.0000   37.223   10.930  ?   ?    55.449   8.8996 0.000000 8.899577 
1 1 1  -13   14   30 o   96.519   6.8692  109.670   15.100   0.0000   0.0000  109.670   15.100  ?   ?    96.519   6.8692 0.000000 6.869188 
1 1 1  -13   14   31 o  103.082   6.8418  125.199   16.076   0.0000   0.0000  125.199   16.076  ?   ?   103.082   6.8418 0.000000 6.841777 
1 1 1  -13   15    1 o  378.617   10.355  1647.99   89.797  1565.11  128.352  1727.45  125.674  368.325   15.234  387.149   14.184 -18.82407 20.81491 
1 1 1  -13   15    2 o  490.916   12.455  2773.75  140.057  2904.31  199.789  2647.59  196.395  501.373   17.409  478.556   17.934 22.81631 24.99368 
1 1 1  -13   15    3 o  490.616   12.493  2771.27  140.396  2830.21  200.200  2714.23  196.940  494.718   17.681  484.443   17.763 10.27518 25.06305 
1 1 1  -13   15    4 o  403.314   10.835  1871.57  100.086  1901.56  143.032  1842.80  140.100  405.753   15.405  399.440   15.328 6.312805 21.73181 
1 1 1  -13   15    5 o  142.480   6.9856  233.573   22.747  225.105   33.093  241.157   31.319  139.537   10.421  144.553   9.5038 -5.015717 14.10371 
1 1 1  -13   15    6 o  555.142   13.807  3553.36  175.707  3659.86  249.859  3449.16  247.138  561.456   19.442  544.899   19.817 16.55652 27.76178 
1 1 1  -13   15    7 o   54.864   7.5109   35.209   9.1990   21.716   14.272   44.797   12.031   43.328   13.189   61.832   8.7307 -18.50404 15.81686 
1 1 1  -13   15    8 o  286.383   12.442  947.064   81.492   0.0000   0.0000  947.064   81.492  ?   ?   286.383   12.442 0.000000 12.44240 
1 1 1  -13   15    9 o  146.179   9.8538  246.953   32.828   0.0000   0.0000  246.953   32.828  ?   ?   146.179   9.8538 0.000000 9.853782 
1 1 1  -13   15   10 f  351.522   14.120  1430.70  113.557   0.0000   0.0000  1430.70  113.557  ?   ?   351.522   14.120 0.000000 14.12045 
1 1 1  -13   15   11 o  333.083   13.700  1285.01  104.390   0.0000   0.0000  1285.01  104.390  ?   ?   333.083   13.700 0.000000 13.70046 
1 1 1  -13   15   12 o   61.513   10.214   44.752   13.899   0.0000   0.0000   44.752   13.899  ?   ?    61.513   10.214 0.000000 10.21440 
1 1 1  -13   15   14 f  366.302   14.678  1560.11  123.007   0.0000   0.0000  1560.11  123.007  ?   ?   366.302   14.678 0.000000 14.67819 
1 1 1  -13   15   15 o   89.678   10.103   93.927   20.408   0.0000   0.0000   93.927   20.408  ?   ?    89.678   10.103 0.000000 10.10252 
1 1 1  -13   15   16 o  195.425   11.008  442.717   49.116   0.0000   0.0000  442.717   49.116  ?   ?   195.425   11.008 0.000000 11.00777 
1 1 1  -13   15   17 o  297.808   13.136  1031.50   89.457   0.0000   0.0000  1031.50   89.457  ?   ?   297.808   13.136 0.000000 13.13556 
1 1 1  -13   15   18 o  158.360   10.569  291.339   38.148   0.0000   0.0000  291.339   38.148  ?   ?   158.360   10.569 0.000000 10.56866 
1 1 1  -13   15   20 o  241.307   12.131  679.351   66.893   0.0000   0.0000  679.351   66.893  ?   ?   241.307   12.131 0.000000 12.13130 
1 1 1  -13   15   21 o  256.613   12.560  771.110   73.660   0.0000   0.0000  771.110   73.660  ?   ?   256.613   12.560 0.000000 12.55965 
1 1 1  -13   15   22 o   44.809   10.790   24.330   10.950   31.811   19.513   20.892   13.229   51.410   15.372   41.992   12.680 9.417240 19.92740 
1 1 1  -13   15   23 o   61.160   14.948   46.293   20.778   46.293   20.778   0.0000   0.0000   61.160   14.948  ?   ?  0.000000 14.94782 
1 1 1  -13   15   24 o  108.946   11.206  141.013   27.589   0.0000   0.0000  141.013   27.589  ?   ?   108.946   11.206 0.000000 11.20599 
1 1 1  -13   15   25 o  113.020   11.628  152.796   29.697   0.0000   0.0000  152.796   29.697  ?   ?   113.020   11.628 0.000000 11.62773 
1 1 1  -13   15   26 o  113.403   11.560  154.521   29.632   0.0000   0.0000  154.521   29.632  ?   ?   113.403   11.560 0.000000 11.55960 
1 1 1  -13   15   27 o   59.595   13.517   44.720   18.041   0.0000   0.0000   44.720   18.041  ?   ?    59.595   13.517 0.000000 13.51746 
1 1 1  -13   15   28 o   68.309   13.223   58.697   19.958   0.0000   0.0000   58.697   19.958  ?   ?    68.309   13.223 0.000000 13.22264 
1 1 1  -13   15   29 o   73.349   6.9594   63.516   11.562   0.0000   0.0000   63.516   11.562  ?   ?    73.349   6.9594 0.000000 6.959417 
1 1 1  -13   15   30 o  166.233   12.462  341.982   47.146   0.0000   0.0000  341.982   47.146  ?   ?   166.233   12.462 0.000000 12.46227 
1 1 1  -13   16    1 o  578.294   14.155  3851.93  187.649  3992.82  267.134  3714.70  263.651  587.065   19.878  566.081   20.350 20.98407 28.44724 
1 1 1  -13   16    2 o  360.490   10.024  1494.59   82.760  1452.29  118.753  1534.54  115.401  354.668   14.637  364.729   13.827 -10.06094 20.13531 
1 1 1  -13   16    3 o  548.917   13.645  3471.59  171.706  3522.75  244.747  3422.01  240.957  551.166   19.401  543.225   19.380 7.940613 27.42209 
1 1 1  -13   16    4 o  209.354   7.6325  503.922   36.570  568.674   53.210  445.961   50.343  222.130   10.479  196.562   11.219 25.56773 15.35157 
1 1 1  -13   16    5 o  136.750   6.8959  215.220   21.548  210.314   31.424  219.574   29.605  134.845   10.242  137.891   9.4221 -3.046295 13.91679 
1 1 1  -13   16    6 o  253.141   8.3282  737.044   48.264  721.077   69.608  751.826   66.978  249.889   12.188  255.279   11.474 -5.390305 16.73931 
1 1 1  -13   16    7 o   36.721   8.5579   16.120   7.0702   15.016   11.552   16.782   8.9404   36.764   11.960   37.570   10.145 -0.8056831 15.68287 
1 1 1  -13   16    8 o   94.174   6.8450  102.378   14.677  112.809   21.760   93.671   19.879   98.545   9.7601   89.699   9.8283 8.845726 13.85119 
1 1 1  -13   16    9 f   76.190   9.5106   67.824   16.251   0.0000   0.0000   67.824   16.251  ?   ?    76.190   9.5106 0.000000 9.510618 
1 1 1  -13   16   10 o  115.051   9.5284  153.403   24.906   0.0000   0.0000  153.403   24.906  ?   ?   115.051   9.5284 0.000000 9.528426 
1 1 1  -13   16   11 o  254.974   11.845  752.151   69.047   0.0000   0.0000  752.151   69.047  ?   ?   254.974   11.845 0.000000 11.84512 
1 1 1  -13   16   13 o  101.383   9.6438  119.513   22.144   0.0000   0.0000  119.513   22.144  ?   ?   101.383   9.6438 0.000000 9.643836 
1 1 1  -13   16   14 o   61.761   10.246   45.160   13.998   0.0000   0.0000   45.160   13.998  ?   ?    61.761   10.246 0.000000 10.24576 
1 1 1  -13   16   15 o  166.552   10.436  321.492   39.647   0.0000   0.0000  321.492   39.647  ?   ?   166.552   10.436 0.000000 10.43629 
1 1 1  -13   16   16 o  324.046   13.683  1222.01  101.414   0.0000   0.0000  1222.01  101.414  ?   ?   324.046   13.683 0.000000 13.68267 
1 1 1  -13   16   17 o  222.273   11.477  573.745   58.285   0.0000   0.0000  573.745   58.285  ?   ?   222.273   11.477 0.000000 11.47735 
1 1 1  -13   16   18 f   25.247   10.510   1.6168   10.067   0.0000   0.0000   1.6168   10.067  ?   ?    25.247   10.510 0.000000 10.51037 
1 1 1  -13   16   19 o  323.307   13.869  1223.32  102.550   0.0000   0.0000  1223.32  102.550  ?   ?   323.307   13.869 0.000000 13.86865 
1 1 1  -13   16   20 o  170.584   10.937  339.494   42.544   0.0000   0.0000  339.494   42.544  ?   ?   170.584   10.937 0.000000 10.93704 
1 1 1  -13   16   21 o  100.119   10.657  117.956   24.084   0.0000   0.0000  117.956   24.084  ?   ?   100.119   10.657 0.000000 10.65694 
1 1 1  -13   16   22 o  212.273   11.709  529.881   56.760   0.0000   0.0000  529.881   56.760  ?   ?   212.273   11.709 0.000000 11.70936 
1 1 1  -13   16   23 o  117.689   10.733  163.667   28.639   0.0000   0.0000  163.667   28.639  ?   ?   117.689   10.733 0.000000 10.73298 
1 1 1  -13   16   24 o   68.254   11.491   56.407   17.342   0.0000   0.0000   56.407   17.342  ?   ?    68.254   11.491 0.000000 11.49097 
1 1 1  -13   16   25 o   25.909   10.284   4.4504   9.1083   0.0000   0.0000   4.4504   9.1083  ?   ?    25.909   10.284 0.000000 10.28360 
1 1 1  -13   16   26 o   51.999   11.937   33.567   13.927   0.0000   0.0000   33.567   13.927  ?   ?    51.999   11.937 0.000000 11.93653 
1 1 1  -13   16   27 o  113.838   11.095  156.450   28.587   0.0000   0.0000  156.450   28.587  ?   ?   113.838   11.095 0.000000 11.09496 
1 1 1  -13   16   28 o  133.102   11.339  215.234   34.268   0.0000   0.0000  215.234   34.268  ?   ?   133.102   11.339 0.000000 11.33854 
1 1 1  -13   16   29 o   84.082   11.629   87.396   21.816   0.0000   0.0000   87.396   21.816  ?   ?    84.082   11.629 0.000000 11.62886 
1 1 1  -13   17    1 o  144.648   6.7773  240.658   22.411  251.505   32.763  231.120   30.723  147.614   9.7362  141.501   9.5268 6.113663 13.62176 
1 1 1  -13   17    2 o  487.604   12.394  2739.45  138.433  2771.16  197.748  2708.98  193.858  489.117   17.665  483.634   17.514 5.482697 24.87555 
1 1 1  -13   17    3 o  261.875   8.2886  788.555   49.697  909.312   72.201  679.836   68.508  280.875   11.236  242.643   12.357 38.23235 16.70141 
1 1 1  -13   17    4 o  263.281   8.4090  797.219   50.688  802.164   73.460  792.725   70.030  263.609   12.189  262.125   11.683 1.483490 16.88416 
1 1 1  -13   17    5 o  185.040   7.3829  393.847   31.255  388.099   45.605  398.938   42.919  183.302   10.902  185.952   10.106 -2.649872 14.86585 
1 1 1  -13   17    6 o  103.624   6.7379  123.811   15.919  125.557   23.640  122.362   21.534  103.986   10.042  102.745   9.2410 1.240776 13.64668 
1 1 1  -13   17    7 o  185.270   7.4353  394.958   31.515  390.233   45.932  399.161   43.321  183.744   10.954  185.942   10.202 -2.198639 14.96913 
1 1 1  -13   17    8 o  129.866   6.9523  194.280   20.622  239.484   30.566  156.510   27.939  143.971   9.3110  116.085   10.616 27.88596 14.12092 
1 1 1  -13   17    9 o   91.318   6.9257   96.349   14.390  110.308   21.717   85.422   19.214   97.382   9.8636   85.552   9.9845 11.83033 14.03502 
1 1 1  -13   17   10 o  292.554   9.0246  986.096   60.452  1071.40   87.450  908.026   83.661  304.235   12.566  279.923   13.073 24.31198 18.13309 
1 1 1  -13   17   12 o  168.963   10.220  330.422   39.402   0.0000   0.0000  330.422   39.402  ?   ?   168.963   10.220 0.000000 10.22022 
1 1 1  -13   17   13 o  263.795   12.092  806.523   72.927   0.0000   0.0000  806.523   72.927  ?   ?   263.795   12.092 0.000000 12.09154 
1 1 1  -13   17   14 o  153.974   10.133  274.746   35.568   0.0000   0.0000  274.746   35.568  ?   ?   153.974   10.133 0.000000 10.13280 
1 1 1  -13   17   15 o   93.702   9.7672  102.399   20.673   0.0000   0.0000  102.399   20.673  ?   ?    93.702   9.7672 0.000000 9.767221 
1 1 1  -13   17   16 o  300.783   13.093  1052.88   90.063   0.0000   0.0000  1052.88   90.063  ?   ?   300.783   13.093 0.000000 13.09285 
1 1 1  -13   17   17 o  179.643   10.776  374.851   44.175   0.0000   0.0000  374.851   44.175  ?   ?   179.643   10.776 0.000000 10.77623 
1 1 1  -13   17   18 o  344.723   14.316  1391.41  112.887   0.0000   0.0000  1391.41  112.887  ?   ?   344.723   14.316 0.000000 14.31592 
1 1 1  -13   17   19 o  284.119   12.926  944.356   83.970   0.0000   0.0000  944.356   83.970  ?   ?   284.119   12.926 0.000000 12.92599 
1 1 1  -13   17   20 o  110.026   10.432  141.957   25.998   0.0000   0.0000  141.957   25.998  ?   ?   110.026   10.432 0.000000 10.43197 
1 1 1  -13   17   21 o  196.528   11.292  453.074   50.659   0.0000   0.0000  453.074   50.659  ?   ?   196.528   11.292 0.000000 11.29177 
1 1 1  -13   17   22 o  128.147   10.578  193.454   30.797   0.0000   0.0000  193.454   30.797  ?   ?   128.147   10.578 0.000000 10.57760 
1 1 1  -13   17   23 o   60.493   11.688   44.560   15.623   0.0000   0.0000   44.560   15.623  ?   ?    60.493   11.688 0.000000 11.68843 
1 1 1  -13   17   24 o   80.383   6.9183   75.509   12.625   0.0000   0.0000   75.509   12.625  ?   ?    80.383   6.9183 0.000000 6.918259 
1 1 1  -13   17   25 o   69.516   6.9790   56.728   10.972   0.0000   0.0000   56.728   10.972  ?   ?    69.516   6.9790 0.000000 6.979043 
1 1 1  -13   17   26 o   56.806   7.0387   38.157   8.9702   0.0000   0.0000   38.157   8.9702  ?   ?    56.806   7.0387 0.000000 7.038713 
1 1 1  -13   17   27 o   81.651   6.5468   78.172   12.152   0.0000   0.0000   78.172   12.152  ?   ?    81.651   6.5468 0.000000 6.546842 
1 1 1  -13   17   28 o   92.202   6.5359   99.744   13.725   0.0000   0.0000   99.744   13.725  ?   ?    92.202   6.5359 0.000000 6.535945 
1 1 1  -13   18    1 o  122.798   9.7774  174.461   27.297  174.461   27.297   0.0000   0.0000  122.798   9.7774  ?   ?  0.000000 9.777399 
1 1 1  -13   18    2 o  239.909   7.9581  661.851   43.707  664.130   63.499  659.800   60.252  239.892   11.581  239.184   11.018 0.7081604 15.98469 
1 1 1  -13   18    3 f  668.775   16.247  5174.24  249.087  4927.45  354.600  5414.63  349.971  648.763   23.883  680.941   22.450 -32.17859 32.77839 
1 1 1  -13   18    4 f  284.430   8.7485  930.807   56.976  909.719   82.647  949.906   78.654  280.567   12.884  286.865   11.987 -6.298370 17.59776 
1 1 1  -13   18    5 o   23.861   8.0579   6.0741   5.2307   5.2578   8.1449   6.6470   6.8238   25.871   9.8758   25.893   9.1800 -0.2231598E-01 13.48343 
1 1 1  -13   18    6 o  144.898   6.9070  241.688   22.877  298.398   33.828  193.891   31.056  160.797   9.2156  129.329   10.567 31.46812 14.02091 
1 1 1  -13   18    7 o  275.809   8.6664  875.793   54.728  875.696   79.237  875.882   75.679  275.122   12.597  275.264   12.022 -0.1425171 17.41278 
1 1 1  -13   18    8 o  220.477   7.8776  559.580   39.752  605.291   57.990  519.058   54.599  228.847   11.087  211.847   11.283 17.00052 15.81851 
1 1 1  -13   18    9 o  219.314   7.9074  553.840   39.691  580.395   57.928  530.344   54.491  223.989   11.318  214.120   11.140 9.869476 15.88041 
1 1 1  -13   18   10 o  275.530   12.840  880.045   80.878  880.045   80.878   0.0000   0.0000  275.530   12.840  ?   ?  0.000000 12.83982 
1 1 1  -13   18   11 o  207.370   7.8053  495.373   37.039  587.154   54.418  416.155   50.557  225.342   10.564  189.423   11.700 35.91907 15.76291 
1 1 1  -13   18   12 o  210.128   10.896  511.176   52.309   0.0000   0.0000  511.176   52.309  ?   ?   210.128   10.896 0.000000 10.89626 
1 1 1  -13   18   13 o  192.527   10.649  429.322   46.819   0.0000   0.0000  429.322   46.819  ?   ?   192.527   10.649 0.000000 10.64939 
1 1 1  -13   18   14 o  190.813   10.652  421.979   46.411   0.0000   0.0000  421.979   46.411  ?   ?   190.813   10.652 0.000000 10.65232 
1 1 1  -13   18   15 o  216.636   11.175  544.568   55.310   0.0000   0.0000  544.568   55.310  ?   ?   216.636   11.175 0.000000 11.17486 
1 1 1  -13   18   16 o   87.671   10.237   90.048   20.187   0.0000   0.0000   90.048   20.187  ?   ?    87.671   10.237 0.000000 10.23658 
1 1 1  -13   18   17 o  287.378   12.818  963.177   84.229   0.0000   0.0000  963.177   84.229  ?   ?   287.378   12.818 0.000000 12.81753 
1 1 1  -13   18   18 o  193.854   11.001  437.740   48.686   0.0000   0.0000  437.740   48.686  ?   ?   193.854   11.001 0.000000 11.00062 
1 1 1  -13   18   19 o   76.427   10.593   69.141   18.061   0.0000   0.0000   69.141   18.061  ?   ?    76.427   10.593 0.000000 10.59309 
1 1 1  -13   18   20 o  114.586   10.321  154.107   26.822   0.0000   0.0000  154.107   26.822  ?   ?   114.586   10.321 0.000000 10.32135 
1 1 1  -13   18   21 o   88.388   10.547   92.570   20.949   0.0000   0.0000   92.570   20.949  ?   ?    88.388   10.547 0.000000 10.54650 
1 1 1  -13   18   22 o   45.294   11.750   25.091   12.303   0.0000   0.0000   25.091   12.303  ?   ?    45.294   11.750 0.000000 11.74969 
1 1 1  -13   18   23 o   94.097   10.498  105.426   22.260   0.0000   0.0000  105.426   22.260  ?   ?    94.097   10.498 0.000000 10.49776 
1 1 1  -13   18   24 o   32.213   8.9764   12.525   6.8749   0.0000   0.0000   12.525   6.8749  ?   ?    32.213   8.9764 0.000000 8.976351 
1 1 1  -13   18   25 o   54.457   11.564   36.674   13.989   0.0000   0.0000   36.674   13.989  ?   ?    54.457   11.564 0.000000 11.56358 
1 1 1  -13   18   26 o  125.131   6.7064  182.971   19.168   0.0000   0.0000  182.971   19.168  ?   ?   125.131   6.7064 0.000000 6.706441 
1 1 1  -13   18   27 o  102.989   6.5841  124.271   15.463   0.0000   0.0000  124.271   15.463  ?   ?   102.989   6.5841 0.000000 6.584100 
1 1 1  -13   18   28 o  110.564   10.990  149.072   27.487   0.0000   0.0000  149.072   27.487  ?   ?   110.564   10.990 0.000000 10.99014 
1 1 1  -13   19    1 o  382.731   14.921  1694.92  130.662  1694.92  130.662   0.0000   0.0000  382.731   14.921  ?   ?  0.000000 14.92070 
1 1 1  -13   19    2 o  307.046   13.086  1089.49   91.901  1089.49   91.901   0.0000   0.0000  307.046   13.086  ?   ?  0.000000 13.08629 
1 1 1  -13   19    3 o  285.839   12.674  944.207   82.840  944.207   82.840   0.0000   0.0000  285.839   12.674  ?   ?  0.000000 12.67367 
1 1 1  -13   19    4 o  382.638   10.439  1687.09   91.487  1667.29  131.886  1705.45  127.016  379.269   15.200  383.792   14.462 -4.522675 20.98076 
1 1 1  -13   19    5 f  159.121   7.0392  291.426   25.614  294.441   38.087  288.936   34.609  159.545   10.471  158.157   9.5906 1.388321 14.19953 
1 1 1  -13   19    6 o  143.591   6.9635  237.431   22.854  229.866   33.885  243.744   30.954  140.849   10.571  145.227   9.3472 -4.377518 14.11119 
1 1 1  -13   19    7 o   68.162   7.1420   53.974   10.994   49.069   16.804   57.644   14.538   64.201   11.854   70.164   9.2645 -5.962616 15.04517 
1 1 1  -13   19    8 o   87.292   6.8341   88.093   13.567   93.512   20.645   83.974   17.999   89.497   10.247   84.879   9.4077 4.617622 13.91093 
1 1 1  -13   19    9 o  167.894   10.828  326.576   41.452  326.576   41.452   0.0000   0.0000  167.894   10.828  ?   ?  0.000000 10.82774 
1 1 1  -13   19   10 o  106.386   6.9197  130.648   16.784  136.845   25.417  125.855   22.351  108.434   10.350  104.083   9.4711 4.350952 14.02961 
1 1 1  -13   19   11 o  121.188   7.0717  169.436   19.561  185.919   29.548  156.576   26.099  126.532   10.275  116.107   9.8997 10.42513 14.26800 
1 1 1  -13   19   12 o  251.347   8.4232  728.354   48.466  823.144   70.926  645.320   66.382  266.535   11.636  235.774   12.324 30.76070 16.94939 
1 1 1  -13   19   13 o  315.057   13.220  1153.90   95.268   0.0000   0.0000  1153.90   95.268  ?   ?   315.057   13.220 0.000000 13.21976 
1 1 1  -13   19   14 o  248.137   11.716  714.843   66.456   0.0000   0.0000  714.843   66.456  ?   ?   248.137   11.716 0.000000 11.71570 
1 1 1  -13   19   15 o  185.726   10.705  400.450   45.385   0.0000   0.0000  400.450   45.385  ?   ?   185.726   10.705 0.000000 10.70483 
1 1 1  -13   19   16 o  298.089   12.994  1036.50   88.581   0.0000   0.0000  1036.50   88.581  ?   ?   298.089   12.994 0.000000 12.99387 
1 1 1  -13   19   17 o  323.144   13.676  1222.87  101.084   0.0000   0.0000  1222.87  101.084  ?   ?   323.144   13.676 0.000000 13.67629 
1 1 1  -13   19   18 o   77.688   10.668   71.411   18.498   0.0000   0.0000   71.411   18.498  ?   ?    77.688   10.668 0.000000 10.66812 
1 1 1  -13   19   19 o  149.416   10.445  261.225   35.552   0.0000   0.0000  261.225   35.552  ?   ?   149.416   10.445 0.000000 10.44509 
1 1 1  -13   19   20 o   75.573   10.683   68.014   17.993   0.0000   0.0000   68.014   17.993  ?   ?    75.573   10.683 0.000000 10.68320 
1 1 1  -13   19   21 o  167.537   10.724  330.519   40.971   0.0000   0.0000  330.519   40.971  ?   ?   167.537   10.724 0.000000 10.72390 
1 1 1  -13   19   22 o   84.366   10.394   84.831   19.677   0.0000   0.0000   84.831   19.677  ?   ?    84.366   10.394 0.000000 10.39350 
1 1 1  -13   19   23 o   66.491   10.820   53.496   15.926   0.0000   0.0000   53.496   15.926  ?   ?    66.491   10.820 0.000000 10.81989 
1 1 1  -13   19   24 o   54.756   11.317   36.917   13.736   0.0000   0.0000   36.917   13.736  ?   ?    54.756   11.317 0.000000 11.31727 
1 1 1  -13   19   25 o   81.003   6.6440   76.879   12.229   0.0000   0.0000   76.879   12.229  ?   ?    81.003   6.6440 0.000000 6.644023 
1 1 1  -13   19   26 o   74.815   6.6123   65.771   11.224   0.0000   0.0000   65.771   11.224  ?   ?    74.815   6.6123 0.000000 6.612255 
1 1 1  -13   19   27 o   76.296   6.6413   68.512   11.500   0.0000   0.0000   68.512   11.500  ?   ?    76.296   6.6413 0.000000 6.641313 
1 1 1  -13   20    1 o  287.175   8.6958  949.014   57.182  877.675   82.870  1013.85   79.003  275.452   13.162  296.377   11.651 -20.92520 17.57738 
1 1 1  -13   20    2 o  188.672   10.652  411.268   45.884  411.268   45.884   0.0000   0.0000  188.672   10.652  ?   ?  0.000000 10.65180 
1 1 1  -13   20    3 o  514.607   18.706  3087.04  220.313  3087.04  220.313   0.0000   0.0000  514.607   18.706  ?   ?  0.000000 18.70632 
1 1 1  -13   20    4 o  272.959   12.476  862.050   77.862  862.050   77.862   0.0000   0.0000  272.959   12.476  ?   ?  0.000000 12.47604 
1 1 1  -13   20    5 o  271.884   8.6322  851.301   53.735  745.297   78.422  945.115   73.775  253.484   13.545  286.025   11.273 -32.54128 17.62241 
1 1 1  -13   20    6 o  226.388   7.8441  590.068   40.648  617.388   59.767  566.556   55.447  231.031   11.319  221.357   10.961 9.674530 15.75622 
1 1 1  -13   20    7 o  191.590   7.4664  422.682   32.730  396.833   48.327  444.586   44.487  185.048   11.448  196.161   9.9251 -11.11330 15.15155 
1 1 1  -13   20    8 o  343.359   14.277  1369.66  112.136  1369.66  112.136   0.0000   0.0000  343.359   14.277  ?   ?  0.000000 14.27735 
1 1 1  -13   20    9 o  218.537   7.8258  550.158   39.143  594.074   57.561  512.380   53.387  226.540   11.118  210.350   11.111 16.19006 15.71770 
1 1 1  -13   20   10 o   81.187   7.0490   76.355   12.990   66.626   19.919   83.554   17.134   74.992   11.990   84.698   8.9602 -9.705879 14.96818 
1 1 1  -13   20   11 o  237.899   8.2041  652.432   44.676  686.718   65.781  623.077   60.868  243.341   11.827  231.842   11.488 11.49925 16.48831 
1 1 1  -13   20   12 o  386.174   10.675  1724.77   94.417  1786.01  136.617  1668.77  130.635  391.166   15.264  378.163   15.099 13.00290 21.47061 
1 1 1  -13   20   13 o   60.872   7.6704   43.334   10.467   64.250   16.845   30.180   13.358   73.884   10.218   50.049   11.831 23.83554 15.63279 
1 1 1  -13   20   14 o  183.929   10.522  392.601   44.179   0.0000   0.0000  392.601   44.179  ?   ?   183.929   10.522 0.000000 10.52167 
1 1 1  -13   20   15 o  172.468   10.439  345.665   41.080   0.0000   0.0000  345.665   41.080  ?   ?   172.468   10.439 0.000000 10.43898 
1 1 1  -13   20   16 o  132.956   10.065  205.936   30.449   0.0000   0.0000  205.936   30.449  ?   ?   132.956   10.065 0.000000 10.06481 
1 1 1  -13   20   17 o  111.237   10.020  144.706   25.277   0.0000   0.0000  144.706   25.277  ?   ?   111.237   10.020 0.000000 10.01977 
1 1 1  -13   20   18 o   73.741   10.578   64.561   17.370   0.0000   0.0000   64.561   17.370  ?   ?    73.741   10.578 0.000000 10.57768 
1 1 1  -13   20   19 o  136.984   10.289  220.188   32.074   0.0000   0.0000  220.188   32.074  ?   ?   136.984   10.289 0.000000 10.28903 
1 1 1  -13   20   20 o  105.663   10.193  131.754   24.383   0.0000   0.0000  131.754   24.383  ?   ?   105.663   10.193 0.000000 10.19269 
1 1 1  -13   20   21 f  178.747   8.1432  372.572   33.280  336.267   50.612  400.228   44.173  167.429   13.295  184.249   10.502 -16.82024 16.94270 
1 1 1  -13   20   22 o  108.538   7.9738  137.999   19.702  117.633   31.488  151.100   25.256   97.753   14.489  112.980   9.8498 -15.22627 17.52017 
1 1 1  -13   20   23 o  207.085   8.4626  502.861   40.090  554.086   60.578  462.944   53.475  214.704   12.360  196.515   11.926 18.18904 17.17568 
1 1 1  -13   20   24 o   55.879   6.7315   36.845   8.4496   52.064   20.566   33.754   9.2680   64.047   14.362   53.177   7.8374 10.87066 16.36140 
1 1 1  -13   20   25 o   30.113   10.819   9.4518   9.5088   0.0000   0.0000   9.4518   9.5088  ?   ?    30.113   10.819 0.000000 10.81863 
1 1 1  -13   20   26 o   79.668   6.4926   74.533   11.755   0.0000   0.0000   74.533   11.755  ?   ?    79.668   6.4926 0.000000 6.492611 
1 1 1  -13   21    1 o  293.753   8.7151  993.427   58.624  1021.12   85.206  968.530   80.784  297.135   12.537  289.437   12.202 7.698273 17.49506 
1 1 1  -13   21    2 o  212.534   7.4899  519.793   36.435  538.123   53.488  503.925   49.768  215.795   10.847  208.874   10.427 6.921585 15.04563 
1 1 1  -13   21    3 o  288.085   12.731  960.872   83.872  960.872   83.872   0.0000   0.0000  288.085   12.731  ?   ?  0.000000 12.73127 
1 1 1  -13   21    4 o  349.244   14.297  1415.48  114.224  1415.48  114.224   0.0000   0.0000  349.244   14.297  ?   ?  0.000000 14.29712 
1 1 1  -13   21    5 o  186.865   10.981  404.267   46.831  404.267   46.831   0.0000   0.0000  186.865   10.981  ?   ?  0.000000 10.98060 
1 1 1  -13   21    6 o  221.412   11.572  567.754   58.532  567.754   58.532   0.0000   0.0000  221.412   11.572  ?   ?  0.000000 11.57188 
1 1 1  -13   21    7 o  252.312   12.214  737.922   70.436  737.922   70.436   0.0000   0.0000  252.312   12.214  ?   ?  0.000000 12.21372 
1 1 1  -13   21    8 o  171.372   7.2787  338.341   28.530  309.087   42.276  362.805   38.661  163.169   11.373  177.154   9.5551 -13.98454 14.85421 
1 1 1  -13   21    9 o   71.717   7.1160   59.724   11.545   66.306   18.021   55.141   15.036   75.027   10.787   68.455   9.8658 6.571480 14.61857 
1 1 1  -13   21   10 o  177.727   9.9835  365.667   40.512   0.0000   0.0000  365.667   40.512  ?   ?   177.727   9.9835 0.000000 9.983517 
1 1 1  -13   21   11 o  462.859   12.161  2484.20  128.926  2453.61  185.890  2512.55  178.963  457.029   17.776  463.038   16.888 -6.008881 24.51941 
1 1 1  -13   21   12 o  228.213   8.1254  600.863   42.441  606.098   63.002  596.513   57.427  228.316   12.080  226.754   11.081 1.562225 16.39248 
1 1 1  -13   21   13 o  173.546   7.5865  347.562   30.110  347.139   44.733  347.912   40.713  172.722   11.361  173.144   10.304 -0.4218140 15.33723 
1 1 1  -13   21   14 o  276.221   9.0002  882.238   56.915  808.240   83.477  946.521   77.803  262.775   13.907  285.189   11.927 -22.41367 18.32086 
1 1 1  -13   21   15 o  125.345   9.9731  183.123   28.421   0.0000   0.0000  183.123   28.421  ?   ?   125.345   9.9731 0.000000 9.973116 
1 1 1  -13   21   16 o  203.124   10.846  481.142   50.320   0.0000   0.0000  481.142   50.320  ?   ?   203.124   10.846 0.000000 10.84563 
1 1 1  -13   21   17 o  258.345   12.037  782.698   71.091   0.0000   0.0000  782.698   71.091  ?   ?   258.345   12.037 0.000000 12.03680 
1 1 1  -13   21   18 o  125.774   10.016  185.550   28.642   0.0000   0.0000  185.550   28.642  ?   ?   125.774   10.016 0.000000 10.01625 
1 1 1  -13   21   19 o  166.269   10.443  324.878   39.605   0.0000   0.0000  324.878   39.605  ?   ?   166.269   10.443 0.000000 10.44327 
1 1 1  -13   21   20 o   34.643   10.187   14.335   8.6272  -2.1484   18.361   19.005   9.7733   31.280   13.632   39.534   10.577 -8.253624 17.25439 
1 1 1  -13   21   21 o   50.660   9.4531   31.004   10.575   43.564   18.322   24.730   12.949   59.112   13.776   44.847   12.251 14.26564 18.43575 
1 1 1  -13   21   22 o  159.886   8.0105  299.210   29.267  315.416   45.594  287.852   38.169  161.891   12.379  155.522   10.772 6.369308 16.41003 
1 1 1  -13   21   23 o   86.637   8.0631   88.607   15.830   98.869   26.404   82.849   19.780   89.486   13.273   82.860   10.660 6.626480 17.02317 
1 1 1  -13   21   24 o   53.515   9.4803   34.841   11.205   40.845   19.805   32.014   13.589   56.326   15.051   50.569   11.918 5.756924 19.19817 
1 1 1  -13   21   25 o   70.572   6.6513   58.627   10.634   0.0000   0.0000   58.627   10.634  ?   ?    70.572   6.6513 0.000000 6.651310 
1 1 1  -13   22    1 o  264.132   8.1781  803.225   49.460  871.537   72.361  743.327   67.759  274.559   11.522  253.490   11.692 21.06862 16.41517 
1 1 1  -13   22    2 o  272.380   8.4425  854.482   52.653  816.372   76.815  888.256   72.313  265.434   12.660  277.175   11.405 -11.74084 17.03978 
1 1 1  -13   22    3 o  232.430   7.8149  622.043   41.581  613.885   61.072  629.092   56.772  230.272   11.607  233.296   10.643 -3.024536 15.74776 
1 1 1  -13   22    4 o  280.730   12.674  913.542   81.356  913.542   81.356   0.0000   0.0000  280.730   12.674  ?   ?  0.000000 12.67432 
1 1 1  -13   22    5 o  109.685   10.152  139.917   25.238  139.917   25.238   0.0000   0.0000  109.685   10.152  ?   ?  0.000000 10.15237 
1 1 1  -13   22    6 o  191.699   11.133  425.858   48.714  425.858   48.714   0.0000   0.0000  191.699   11.133  ?   ?  0.000000 11.13289 
1 1 1  -13   22    7 o  256.454   12.353  762.943   72.412  762.943   72.412   0.0000   0.0000  256.454   12.353  ?   ?  0.000000 12.35321 
1 1 1  -13   22    8 o  127.659   6.8587  187.928   19.998  215.267   30.204  166.586   26.686  136.266   9.7329  119.773   9.8047 16.49270 13.81529 
1 1 1  -13   22    9 f  141.066   9.3788  230.518   30.158   0.0000   0.0000  230.518   30.158  ?   ?   141.066   9.3788 0.000000 9.378808 
1 1 1  -13   22   10 o  162.698   7.1284  305.169   26.523  350.354   40.131  270.126   35.342  173.866   10.112  152.583   10.162 21.28302 14.33569 
1 1 1  -13   22   11 o  267.115   8.5579  823.541   52.337  872.039   77.352  782.593   71.076  273.860   12.353  259.518   11.979 14.34265 17.20732 
1 1 1  -13   22   12 o   57.800   8.2398   39.281   10.609   36.780   15.790   41.340   14.324   55.178   12.741   58.816   11.029 -3.637924 16.85102 
1 1 1  -13   22   13 o  262.454   8.6672  796.218   52.076  786.640   76.968  804.305   70.720  259.524   12.978  262.862   11.766 -3.337952 17.51761 
1 1 1  -13   22   14 o  136.704   7.4509  216.139   23.262  229.598   36.039  206.527   30.455  140.111   11.316  133.127   10.054 6.983261 15.13719 
1 1 1  -13   22   15 o  159.308   10.120  295.803   36.766   0.0000   0.0000  295.803   36.766  ?   ?   159.308   10.120 0.000000 10.11961 
1 1 1  -13   22   16 f  156.875   10.065  287.399   36.006   0.0000   0.0000  287.399   36.006  ?   ?   156.875   10.065 0.000000 10.06508 
1 1 1  -13   22   17 o  147.021   10.011  253.142   33.539   0.0000   0.0000  253.142   33.539  ?   ?   147.021   10.011 0.000000 10.01083 
1 1 1  -13   22   18 o  100.665   10.009  119.532   22.791   0.0000   0.0000  119.532   22.791  ?   ?   100.665   10.009 0.000000 10.00852 
1 1 1  -13   22   19 o   92.348   10.076  101.082   20.986   0.0000   0.0000  101.082   20.986  ?   ?    92.348   10.076 0.000000 10.07614 
1 1 1  -13   22   20 o   64.543   8.8894   49.565   12.804   51.326   22.767   48.750   15.485   63.746   15.687   63.398   11.056 0.3488922 19.19206 
1 1 1  -13   22   21 o   64.565   8.5221   49.564   12.306   87.409   20.624   28.638   15.335   85.303   10.787   48.014   13.416 37.28955 17.21519 
1 1 1  -13   22   22 o   58.989   8.9651   41.779   11.742   38.006   20.974   43.501   14.172   54.625   15.833   59.670   10.756 -5.044762 19.14112 
1 1 1  -13   22   23 o   30.425   10.240   10.449   8.4468   26.033   16.468   4.8858   9.8398   45.782   14.210   26.810   10.673 18.97241 17.77173 
1 1 1  -13   22   24 o   57.679   6.5177   39.261   8.4673   59.715   20.219   34.911   9.3243   68.765   13.307   54.021   7.7511 14.74434 15.39993 
1 1 1  -13   23    1 o  104.511   6.5368  125.993   15.583  131.726   23.524  121.510   20.802  106.472   9.7456  102.338   8.9569 4.134109 13.23640 
1 1 1  -13   23    2 o   90.170   6.5457   93.920   13.438   94.198   20.127   93.695   18.052   89.854   9.9371   89.769   8.8884 0.8468628E-01 13.33227 
1 1 1  -13   23    3 o   65.742   7.0210   50.250   10.418   46.891   15.860   52.798   13.817   62.754   11.446   67.076   9.2298 -4.322418 14.70378 
1 1 1  -13   23    4 o  444.386   11.491  2283.82  116.968  2387.03  168.740  2188.35  162.284  452.306   16.300  433.014   16.378 19.29251 23.10711 
1 1 1  -13   23    5 o   29.405   10.734   8.0774   9.4095   8.0774   9.4095   0.0000   0.0000   29.405   10.734  ?   ?  0.000000 10.73427 
1 1 1  -13   23    6 o  184.625   11.039  395.274   46.507  395.274   46.507   0.0000   0.0000  184.625   11.039  ?   ?  0.000000 11.03863 
1 1 1  -13   23    7 o  176.116   10.982  359.889   44.118  359.889   44.118   0.0000   0.0000  176.116   10.982  ?   ?  0.000000 10.98212 
1 1 1  -13   23    9 o  246.607   8.1881  701.565   46.226  719.883   68.543  686.283   62.606  248.888   12.049  243.209   11.259 5.679062 16.49097 
1 1 1  -13   23   10 o  285.297   8.8494  939.961   57.808  931.499   85.120  947.205   78.756  282.736   13.169  285.489   12.061 -2.752930 17.85719 
1 1 1  -13   23   11 o   68.111   7.8411   54.166   12.020   9.4399   18.167   88.988   16.030   37.071   14.583   87.486   8.0843 -50.41483 16.67378 
1 1 1  -13   23   12 o   67.462   7.5570   53.113   11.487   57.252   18.199   50.372   14.809   69.241   11.893   65.183   10.248 4.057976 15.69967 
1 1 1  -13   23   13 o   48.610   8.7815   28.142   9.4256   23.769   14.777   31.142   12.239   44.792   13.373   50.846   10.832 -6.054337 17.20966 
1 1 1  -13   23   14 o  139.825   7.4053  226.317   23.652  214.943   37.343  233.937   30.565  135.122   12.186  141.732   9.4612 -6.610764 15.42792 
1 1 1  -13   23   15 o   47.201   9.6407   26.808   10.079   21.220   20.058   28.696   11.658   44.682   15.748   48.694   10.733 -4.011745 19.05774 
1 1 1  -13   23   16 o   89.444   9.5286   94.158   19.238   0.0000   0.0000   94.158   19.238  ?   ?    89.444   9.5286 0.000000 9.528563 
1 1 1  -13   23   17 o   49.596   10.999   29.952   12.177   0.0000   0.0000   29.952   12.177  ?   ?    49.596   10.999 0.000000 10.99890 
1 1 1  -13   23   18 o   86.828   9.6373   89.236   18.860   0.0000   0.0000   89.236   18.860  ?   ?    86.828   9.6373 0.000000 9.637320 
1 1 1  -13   23   19 o  108.430   9.6238  138.942   23.674   0.0000   0.0000  138.942   23.674  ?   ?   108.430   9.6238 0.000000 9.623808 
1 1 1  -13   23   20 o   26.886   9.9641   6.7635   8.1580   33.291   17.865  -0.2257   9.1700   51.574   14.506   22.791   9.7820 28.78279 17.49602 
1 1 1  -13   23   21 o   90.759   7.7858   96.928   16.043   94.612   26.673   98.241   20.081   87.349   13.776   90.699   9.8142 -3.349854 16.91476 
1 1 1  -13   23   22 o  118.816   7.8321  166.080   21.214  180.968   35.843  158.053   26.319  121.366   13.090  114.930   10.092 6.436127 16.52808 
1 1 1  -13   23   23 o   72.294   8.2902   62.298   13.491   69.262   23.399   58.830   16.512   73.714   14.363   69.349   10.732 4.364471 17.93012 
1 1 1  -13   23   24 o   64.017   15.482   53.665   22.470   53.665   22.470   0.0000   0.0000   64.017   15.482  ?   ?  0.000000 15.48232 
1 1 1  -13   24    1 o  224.136   7.6370  578.616   39.183  573.583   57.880  582.873   53.238  222.503   11.385  224.505   10.372 -2.001587 15.40137 
1 1 1  -13   24    2 o  139.467   6.7119  224.112   21.396  230.161   32.221  219.340   28.617  140.896   10.042  137.667   9.1189 3.228806 13.56418 
1 1 1  -13   24    3 o   86.023   6.6980   85.582   13.105   85.239   20.057   85.836   17.310   85.302   10.477   85.857   8.9249 -0.5549088 13.76281 
1 1 1  -13   24    4 f  165.682   10.541  318.278   39.827  318.278   39.827   0.0000   0.0000  165.682   10.541  ?   ?  0.000000 10.54057 
1 1 1  -13   24    5 o  307.887   8.9581  1093.64   63.161  1200.71   92.779  1001.16   86.226  321.612   12.608  293.559   12.844 28.05301 17.99824 
1 1 1  -13   24    6 o   76.560   6.8221   67.947   11.848   65.473   18.205   69.764   15.605   74.467   10.995   77.275   8.9759 -2.807510 14.19321 
1 1 1  -13   24    8 o  176.770   11.059  363.161   44.591  363.161   44.591   0.0000   0.0000  176.770   11.059  ?   ?  0.000000 11.05901 
1 1 1  -13   24    9 o  122.379   10.684  174.652   29.673  174.652   29.673   0.0000   0.0000  122.379   10.684  ?   ?  0.000000 10.68380 
1 1 1  -13   24   10 o  154.922   7.1710  277.055   25.399  244.358   38.552  302.132   33.762  144.593   11.731  161.447   9.1596 -16.85362 14.88344 
1 1 1  -13   24   11 o  171.757   7.3469  340.688   28.861  328.972   43.943  349.576   38.273  167.864   11.488  173.518   9.6597 -5.654663 15.00978 
1 1 1  -13   24   12 o  161.410   7.2744  301.113   26.848  302.985   40.952  299.702   35.554  161.019   11.163  160.515   9.7076 0.5038452 14.79391 
1 1 1  -13   24   13 o  202.495   7.8059  474.585   36.168  501.540   55.581  454.788   47.632  206.921   11.766  197.426   10.563 9.494553 15.81148 
1 1 1  -13   24   14 o  149.588   7.4062  259.305   25.319  235.498   39.645  275.702   32.902  141.151   12.377  153.760   9.3789 -12.60954 15.52924 
1 1 1  -13   24   15 o   97.046   7.4091  109.633   16.359  123.216   27.516  102.207   20.344  101.712   12.034   93.174   9.6649 8.537201 15.43455 
1 1 1  -13   24   16 o  163.059   9.8552  311.786   36.667   0.0000   0.0000  311.786   36.667  ?   ?   163.059   9.8552 0.000000 9.855168 
1 1 1  -13   24   17 o  102.656   9.3487  124.165   21.760   0.0000   0.0000  124.165   21.760  ?   ?   102.656   9.3487 0.000000 9.348723 
1 1 1  -13   24   18 o   64.788   9.8854   50.353   14.218   0.0000   0.0000   50.353   14.218  ?   ?    64.788   9.8854 0.000000 9.885375 
1 1 1  -13   24   19 o   30.609   10.244   10.507   8.4553   0.0000   0.0000   10.507   8.4553  ?   ?    30.609   10.244 0.000000 10.24432 
1 1 1  -13   24   20 o   86.145   7.7661   87.374   15.172   59.162   27.317   99.959   18.245   67.340   17.528   91.865   8.7700 -24.52521 19.59945 
1 1 1  -13   24   21 o   79.987   7.7950   75.600   14.112   98.045   25.420   65.599   16.967   89.147   12.806   73.614   10.339 15.53248 16.45840 
1 1 1  -13   24   22 o   99.254   7.8026  116.329   17.611  178.917   31.913   88.923   21.118  121.232   11.625   85.416   11.043 35.81553 16.03395 
1 1 1  -13   24   23 o  105.306   13.736  139.131   32.369  139.131   32.369   0.0000   0.0000  105.306   13.736  ?   ?  0.000000 13.73550 
1 1 1  -13   24   24 o   27.584   12.001  -0.7309   14.180  -0.7309   14.180   0.0000   0.0000   27.584   12.001  ?   ?  0.000000 12.00140 
1 1 1  -13   25    1 o  147.047   6.7320  249.130   22.633  282.872   34.497  223.629   29.990  156.302   9.6751  138.937   9.4725 17.36519 13.54019 
1 1 1  -13   25    2 o  327.953   9.4176  1241.53   70.730  1163.00  103.064  1311.44   97.243  315.961   14.266  336.129   12.642 -20.16797 19.06154 
1 1 1  -13   25    3 o  130.478   10.219  197.796   30.323  197.796   30.323   0.0000   0.0000  130.478   10.219  ?   ?  0.000000 10.21891 
1 1 1  -13   25    4 o  105.396   6.5409  128.227   15.726  139.692   23.853  119.412   20.915  109.604   9.5900  101.350   9.0985 8.253349 13.21937 
1 1 1  -13   25    5 o  446.768   11.717  2314.47  119.905  2244.54  173.344  2378.62  166.034  436.990   17.338  450.639   16.098 -13.64847 23.65899 
1 1 1  -13   25    6 f  246.105   10.997  702.583   61.888   0.0000   0.0000  702.583   61.888  ?   ?   246.105   10.997 0.000000 10.99725 
1 1 1  -13   25    7 o  327.267   9.5263  1238.33   71.394  1199.58  105.035  1271.62   97.337  320.356   14.339  330.470   12.873 -10.11337 19.26937 
1 1 1  -13   25    8 o   85.381   10.853   85.790   20.763   85.790   20.763   0.0000   0.0000   85.381   10.853  ?   ?  0.000000 10.85265 
1 1 1  -13   25    9 o   56.869   11.828   38.959   14.917   38.959   14.917   0.0000   0.0000   56.869   11.828  ?   ?  0.000000 11.82808 
1 1 1  -13   25   10 o  205.274   11.638  491.889   54.540  491.889   54.540   0.0000   0.0000  205.274   11.638  ?   ?  0.000000 11.63756 
1 1 1  -13   25   11 o  165.221   7.2459  315.577   27.378  307.484   41.767  321.674   36.253  162.097   11.311  166.296   9.5497 -4.198776 14.80299 
1 1 1  -13   25   12 f  136.692   7.1471  216.321   22.318  214.997   35.230  217.208   28.845  135.221   11.473  136.512   9.2722 -1.291336 14.75163 
1 1 1  -13   25   13 o  181.204   7.5343  380.518   31.229  410.279   48.788  359.860   40.647  186.858   11.444  175.424   10.151 11.43382 15.29746 
1 1 1  -13   25   14 o  118.823   7.1097  163.928   19.278  203.376   31.422  140.117   24.412  131.460   10.514  109.156   9.8619 22.30314 14.41546 
1 1 1  -13   25   15 o   16.818   7.5202  -2.5070   5.9398   16.387   12.834  -7.6579   6.7007   38.005   12.619   15.339   7.2476 22.66654 14.55184 
1 1 1  -13   25   16 o   29.632   10.041   9.6307   8.1230   30.636   17.664   3.9972   9.1477   49.889   14.551   25.663   10.266 24.22594 17.80788 
1 1 1  -13   25   17 o   91.308   9.1588   98.571   18.913   0.0000   0.0000   98.571   18.913  ?   ?    91.308   9.1588 0.000000 9.158832 
1 1 1  -13   25   18 o   74.705   9.3893   66.543   15.725   0.0000   0.0000   66.543   15.725  ?   ?    74.705   9.3893 0.000000 9.389311 
1 1 1  -13   25   19 o   37.665   10.398   17.361   9.2729   0.0000   0.0000   17.361   9.2729  ?   ?    37.665   10.398 0.000000 10.39835 
1 1 1  -13   25   20 o   40.751   9.3590   20.380   8.5586   10.367   17.806   23.388   9.7599   36.295   14.387   43.570   9.9856 -7.275948 17.51291 
1 1 1  -13   25   21 o   52.778   8.4163   33.571   9.8412   39.034   18.605   31.448   11.596   55.071   14.529   50.468   10.370 4.602737 17.85050 
1 1 1  -13   25   22 o   91.922   15.249  108.461   31.009  108.461   31.009   0.0000   0.0000   91.922   15.249  ?   ?  0.000000 15.24931 
1 1 1  -13   25   23 o   26.348   11.733  -3.7965   14.304  -3.7965   14.304   0.0000   0.0000   26.348   11.733  ?   ?  0.000000 11.73275 
1 1 1  -13   26    1 o  112.676   6.5396  146.486   16.819  179.230   26.174  123.453   21.952  124.303   9.2514  103.014   9.3990 21.28909 13.18828 
1 1 1  -13   26    2 f   55.457   11.819   36.971   14.566   36.971   14.566   0.0000   0.0000   55.457   11.819  ?   ?  0.000000 11.81873 
1 1 1  -13   26    3 o   74.695   6.6708   64.692   11.303   76.278   17.181   55.851   15.007   80.739   9.4615   68.863   9.7813 11.87615 13.60863 
1 1 1  -13   26    4 o  234.314   7.8883  633.351   42.312  605.955   62.841  656.071   57.228  228.211   12.054  237.900   10.519 -9.688919 15.99897 
1 1 1  -13   26    5 o  425.675   15.694  2124.70  152.882   0.0000   0.0000  2124.70  152.882  ?   ?   425.675   15.694 0.000000 15.69358 
1 1 1  -13   26    6 o  226.138   7.7652  590.174   40.196  624.954   60.399  562.524   53.853  231.816   11.400  220.095   10.706 11.72156 15.63895 
1 1 1  -13   26    7 o   69.823   6.9187   56.697   10.929   74.097   17.525   45.624   13.981   79.421   9.8352   61.974   10.195 17.44689 14.16548 
1 1 1  -13   26    8 o  142.747   9.3623  236.814   30.468   0.0000   0.0000  236.814   30.468  ?   ?   142.747   9.3623 0.000000 9.362311 
1 1 1  -13   26    9 o  320.938   14.082  1211.53  103.352  1211.53  103.352   0.0000   0.0000  320.938   14.082  ?   ?  0.000000 14.08179 
1 1 1  -13   26   10 o  104.007   10.851  127.288   25.493  127.288   25.493   0.0000   0.0000  104.007   10.851  ?   ?  0.000000 10.85134 
1 1 1  -13   26   11 o  165.168   11.624  320.696   43.730  320.696   43.730   0.0000   0.0000  165.168   11.624  ?   ?  0.000000 11.62352 
1 1 1  -13   26   12 o  202.829   7.7457  477.195   35.949  495.639   55.469  463.837   47.205  205.114   11.847  199.031   10.382 6.082214 15.75217 
1 1 1  -13   26   13 o  281.774   8.8099  924.734   56.838  1037.59   85.982  837.143   75.748  295.989   12.701  265.978   12.458 30.01144 17.79084 
1 1 1  -13   26   14 o  161.872   7.4277  304.561   27.489  317.155   43.768  296.357   35.326  163.515   11.755  158.880   9.7459 4.635468 15.26937 
1 1 1  -13   26   15 o   85.872   7.4204   86.262   14.464   86.952   23.980   85.868   18.135   84.611   12.760   85.146   9.4496 -0.5357895 15.87766 
1 1 1  -13   26   16 o   85.909   7.4814   86.487   14.587  103.686   25.762   78.370   17.698   92.470   12.470   81.133   9.7077 11.33768 15.80346 
1 1 1  -13   26   17 o  101.555   9.2047  122.090   21.197   0.0000   0.0000  122.090   21.197  ?   ?   101.555   9.2047 0.000000 9.204735 
1 1 1  -13   26   18 o   61.372   10.262   45.750   13.928   0.0000   0.0000   45.750   13.928  ?   ?    61.372   10.262 0.000000 10.26161 
1 1 1  -13   26   19 o   94.494   9.1726  106.388   19.620   0.0000   0.0000  106.388   19.620  ?   ?    94.494   9.1726 0.000000 9.172553 
1 1 1  -13   26   20 o   86.097   7.6147   87.574   14.875   93.971   26.170   84.522   18.079   86.549   13.641   83.856   9.5760 2.693169 16.66682 
1 1 1  -13   26   21 o   65.090   15.004   55.035   21.930   55.035   21.930   0.0000   0.0000   65.090   15.004  ?   ?  0.000000 15.00410 
1 1 1  -13   26   22 o   28.705   12.854  -5.0646   17.419  -5.0646   17.419   0.0000   0.0000   28.705   12.854  ?   ?  0.000000 12.85354 
1 1 1  -13   27    2 o  188.844   9.7259  413.254   41.963   0.0000   0.0000  413.254   41.963  ?   ?   188.844   9.7259 0.000000 9.725894 
1 1 1  -13   27    3 f  111.332   6.6206  143.141   16.821  122.783   25.601  158.606   22.313  102.346   11.089  116.963   8.3773 -14.61701 13.89741 
1 1 1  -13   27    4 o  193.700   9.8471  435.215   43.582   0.0000   0.0000  435.215   43.582  ?   ?   193.700   9.8471 0.000000 9.847128 
1 1 1  -13   27    5 o  285.435   8.5589  941.873   55.941  1052.99   82.735  848.287   75.928  300.589   12.031  269.636   12.316 30.95300 17.21711 
1 1 1  -13   27    6 o  213.773   7.7056  527.969   37.701  483.556   56.770  563.011   50.426  203.346   12.235  220.172   10.017 -16.82663 15.81225 
1 1 1  -13   27    7 o   65.076   7.5011   49.509   10.986   45.308   16.194   53.090   14.953   61.333   11.948   66.930   10.056 -5.597382 15.61631 
1 1 1  -13   27    8 o  258.481   8.4928  774.087   50.256  705.746   75.127  829.439   67.611  244.827   13.437  266.580   11.088 -21.75316 17.42105 
1 1 1  -13   27    9 o   67.143   7.6017   52.769   11.495   34.348   17.303   67.320   15.379   53.018   14.023   75.656   9.0464 -22.63847 16.68782 
1 1 1  -13   27   10 o   64.300   13.792   50.649   19.721   50.649   19.721   0.0000   0.0000   64.300   13.792  ?   ?  0.000000 13.79241 
1 1 1  -13   27   11 o  139.918   11.595  231.507   36.858  231.507   36.858   0.0000   0.0000  139.918   11.595  ?   ?  0.000000 11.59496 
1 1 1  -13   27   12 o  187.292   7.4553  407.295   31.946  474.287   49.817  360.504   41.633  200.719   10.867  175.112   10.418 25.60771 15.05426 
1 1 1  -13   27   13 o  244.479   8.3298  696.779   46.617  727.649   71.426  673.873   61.528  247.170   12.648  238.766   11.273 8.403580 16.94211 
1 1 1  -13   27   14 o  146.087   7.2514  248.449   24.209  306.231   39.238  212.934   30.762  160.819   10.704  134.243   10.069 26.57578 14.69570 
1 1 1  -13   27   15 o   82.396   7.4564   79.635   13.932   66.173   23.385   87.043   17.346   72.761   14.529   85.756   8.9554 -12.99512 17.06699 
1 1 1  -13   27   16 o   87.946   7.4740   90.780   14.926  101.544   26.180   85.596   18.168   91.077   12.900   84.766   9.5133 6.311226 16.02823 
1 1 1  -13   27   17 o   95.300   7.4876  106.698   16.227  122.673   28.620   99.130   19.699  100.045   12.770   91.134   9.5716 8.910629 15.95872 
1 1 1  -13   27   19 o   94.939   9.1317  107.695   19.630   0.0000   0.0000  107.695   19.630  ?   ?    94.939   9.1317 0.000000 9.131747 
1 1 1  -13   27   20 o   98.455   13.703  121.803   30.091  121.803   30.091   0.0000   0.0000   98.455   13.703  ?   ?  0.000000 13.70323 
1 1 1  -13   27   21 o   63.010   15.271   52.105   21.826   52.105   21.826   0.0000   0.0000   63.010   15.271  ?   ?  0.000000 15.27108 
1 1 1  -13   28    1 o   70.330   9.3129   58.147   14.646   0.0000   0.0000   58.147   14.646  ?   ?    70.330   9.3129 0.000000 9.312867 
1 1 1  -13   28    2 o  169.252   9.3476  332.322   36.128   0.0000   0.0000  332.322   36.128  ?   ?   169.252   9.3476 0.000000 9.347627 
1 1 1  -13   28    3 o  133.777   8.9169  207.817   27.190   0.0000   0.0000  207.817   27.190  ?   ?   133.777   8.9169 0.000000 8.916867 
1 1 1  -13   28    4 o  138.192   6.8066  220.603   21.497  192.379   32.829  241.788   28.443  128.128   11.292  144.361   8.6339 -16.23299 14.21471 
1 1 1  -13   28    5 o  120.008   6.6902  166.517   18.333  137.586   28.091  187.980   24.196  108.081   11.515  127.240   8.3410 -19.15817 14.21825 
1 1 1  -13   28    6 o  106.108   7.0868  130.507   17.140  118.928   25.332  140.283   23.276  100.413   11.195  109.589   9.3545 -9.176010 14.58872 
1 1 1  -13   28    7 o  136.809   7.1551  216.768   22.363  176.649   33.743  248.187   29.862  122.212   12.207  146.001   8.9652 -23.78928 15.14572 
1 1 1  -13   28    8 o  158.386   7.4276  290.811   26.894  297.561   42.945  286.455   34.496  158.850   11.879  156.588   9.6566 2.261032 15.30901 
1 1 1  -13   28    9 o  124.866   7.1288  180.961   20.321  189.337   31.961  175.278   26.328  126.630   11.123  122.304   9.4639 4.325714 14.60420 
1 1 1  -13   28   10 o  160.947   7.4163  300.823   27.290  257.289   42.028  332.558   35.884  147.003   12.592  168.618   9.3193 -21.61490 15.66591 
1 1 1  -13   28   11 o  103.279   12.002  127.670   27.888  127.670   27.888   0.0000   0.0000  103.279   12.002  ?   ?  0.000000 12.00243 
1 1 1  -13   28   12 o  132.572   11.658  209.560   35.069  209.560   35.069   0.0000   0.0000  132.572   11.658  ?   ?  0.000000 11.65776 
1 1 1  -13   28   13 o   83.230   7.5276   81.226   14.208   94.175   23.306   73.568   17.923   88.326   11.806   78.429   10.211 9.896545 15.60866 
1 1 1  -13   28   14 o  113.794   7.2458  151.266   18.804  159.018   31.409  146.936   23.476  114.810   12.116  111.484   9.2693 3.325706 15.25533 
1 1 1  -13   28   15 f  163.482   7.4044  312.309   27.678  331.269   44.294  300.164   35.451  166.047   11.711  159.149   9.7639 6.898361 15.24765 
1 1 1  -13   28   16 o   58.287   8.3308   40.630   10.815   51.402   19.741   36.010   12.928   63.753   13.900   54.085   10.806 9.668163 17.60587 
1 1 1  -13   28   17 o   78.639   7.5633   73.064   13.467   83.433   24.407   68.525   16.147   81.636   13.514   75.473   9.5459 6.162491 16.54567 
1 1 1  -13   28   18 o   85.644   9.1422   87.862   17.672   0.0000   0.0000   87.862   17.672  ?   ?    85.644   9.1422 0.000000 9.142159 
1 1 1  -13   28   20 o   76.202   14.869   75.225   25.042   75.225   25.042   0.0000   0.0000   76.202   14.869  ?   ?  0.000000 14.86894 
1 1 1  -13   29    1 o  217.418   10.320  549.847   51.291   0.0000   0.0000  549.847   51.291  ?   ?   217.418   10.320 0.000000 10.32028 
1 1 1  -13   29    2 f   84.509   6.7822   82.851   13.029   94.324   20.379   74.919   16.944   89.600   10.097   79.867   9.4366 9.733032 13.82030 
1 1 1  -13   29    3 o   19.123   8.3473  -1.3922   6.9073   0.0000   0.0000  -1.3922   6.9073  ?   ?    19.123   8.3473 0.000000 8.347319 
1 1 1  -13   29    4 o   67.374   9.1904   53.595   13.825   0.0000   0.0000   53.595   13.825  ?   ?    67.374   9.1904 0.000000 9.190446 
1 1 1  -13   29    5 o  202.739   7.6811  476.133   35.635  402.285   52.867  537.621   48.240  184.685   12.562  214.746   9.8251 -30.06108 15.94764 
1 1 1  -13   29    6 o  303.221   9.3176  1070.46   64.692  908.303   95.289  1209.09   88.108  275.797   15.129  320.653   12.007 -44.85608 19.31514 
1 1 1  -13   29    7 o   95.624   7.9241  106.738   17.215  116.772   28.865  101.199   21.446   98.590   13.095   92.517   10.285 6.072906 16.65138 
1 1 1  -13   29    8 o  125.772   7.3256  183.884   21.030  215.179   34.671  165.669   26.452  134.839   11.321  118.692   9.8090 16.14755 14.97927 
1 1 1  -13   29    9 o   26.238   10.210   5.1503   8.8254  -6.6675   13.439   14.111   11.703   24.672   11.148   35.624   12.053 -10.95226 16.41759 
1 1 1  -13   29   10 o  138.467   7.2306  223.101   22.872  227.748   35.908  219.928   29.670  138.386   11.420  136.729   9.5254 1.657379 14.87130 
1 1 1  -13   29   11 o   65.163   8.5475   50.385   12.461   63.847   19.896   41.696   15.984   72.286   12.456   58.156   12.370 14.13092 17.55479 
1 1 1  -13   29   12 o  147.711   11.758  261.294   39.488  261.294   39.488   0.0000   0.0000  147.711   11.758  ?   ?  0.000000 11.75848 
1 1 1  -13   29   13 o   41.339   14.080   19.669   15.973   19.669   15.973   0.0000   0.0000   41.339   14.080  ?   ?  0.000000 14.07992 
1 1 1  -13   29   14 o   71.162   8.2146   60.090   13.155   65.186   22.509   57.446   16.212   71.980   14.146   68.790   10.622 3.189743 17.68996 
1 1 1  -13   29   15 o   78.618   7.5411   72.935   13.425   63.885   23.245   77.465   16.444   70.773   14.804   80.548   9.0627 -9.775108 17.35762 
1 1 1  -13   29   16 o  138.370   7.2514  224.633   22.922  245.757   37.824  212.372   28.816  142.188   11.707  133.445   9.4812 8.742310 15.06516 
1 1 1  -13   29   17 o   72.802   7.8467   63.001   12.889   25.620   23.490   79.104   15.417   46.805   16.979   81.477   8.3733 -34.67149 18.93124 
1 1 1  -13   30    1 o  105.840   6.7744  129.786   16.351  128.717   25.133  130.570   21.530  104.594   10.629  105.741   8.9662 -1.147339 13.90591 
1 1 1  -13   30    2 o  249.003   8.1174  718.752   46.275  720.538   68.747  717.272   62.572  247.603   12.149  247.567   11.053 0.3665161E-01 16.42439 
1 1 1  -13   30    3 o  124.632   6.7393  179.906   19.183  171.517   29.282  186.213   25.391  120.733   10.690  126.344   8.8218 -5.610771 13.86016 
1 1 1  -13   30    4 o  149.752   9.5988  262.333   32.779   0.0000   0.0000  262.333   32.779  ?   ?   149.752   9.5988 0.000000 9.598780 
1 1 1  -13   30    5 o   81.488   10.336   78.847   18.875   0.0000   0.0000   78.847   18.875  ?   ?    81.488   10.336 0.000000 10.33644 
1 1 1  -13   30    6 o   19.013   8.7334  -6.2326   8.6919   17.629   15.538 -17.1007   10.486   40.104   13.879   17.500   8.4759 22.60458 16.26242 
1 1 1  -13   30    7 o  155.620   7.3483  281.529   26.141  291.171   41.494  275.185   33.661  156.643   11.638  153.084   9.6408 3.559906 15.11279 
1 1 1  -13   30    8 o  113.521   7.5810  150.399   19.616  112.599   32.162  172.789   24.752   95.506   15.198  121.296   8.9651 -25.78968 17.64545 
1 1 1  -13   30    9 o  120.583   7.2814  169.543   20.034  145.877   31.340  185.897   26.052  109.915   12.669  125.699   9.1027 -15.78385 15.60020 
1 1 1  -13   30   10 o   14.807   7.1012  -9.8003   6.9385 -16.7223   10.348  -4.1468   9.3522   17.382   8.4190   20.858   9.3729 -3.476883 12.59882 
1 1 1  -13   30   11 o   37.803   10.506   17.438   9.4311   10.571   15.031   21.897   12.112   34.826   13.385   42.212   11.968 -7.386173 17.95592 
1 1 1  -13   30   12 o   47.643   14.639   28.157   17.530   28.157   17.530   0.0000   0.0000   47.643   14.639  ?   ?  0.000000 14.63902 
1 1 1  -13   30   13 o   71.751   13.630   64.604   21.600   64.604   21.600   0.0000   0.0000   71.751   13.630  ?   ?  0.000000 13.63006 
1 1 1  -13   30   14 o   96.061   13.502  114.868   28.915  114.868   28.915   0.0000   0.0000   96.061   13.502  ?   ?  0.000000 13.50238 
1 1 1  -13   30   15 o  108.818   7.2148  139.214   17.896  173.207   30.521  121.404   22.093  119.375   11.287  100.565   9.7034 18.80991 14.88467 
1 1 1  -13   30   16 o   89.431   7.3435   94.414   14.923   88.443   25.983   97.354   18.229   83.443   14.084   90.208   8.9323 -6.764549 16.67739 
1 1 1  -13   30   17 o   56.912   15.470   42.572   20.707   42.572   20.707   0.0000   0.0000   56.912   15.470  ?   ?  0.000000 15.46952 
1 1 1  -13   31    1 o  152.169   6.9448  268.326   24.162  242.300   36.868  287.922   31.991  143.289   11.315  157.095   8.9197 -13.80600 14.40830 
1 1 1  -13   31    2 o   60.809   7.4037   43.451   10.108   58.875   16.549   34.272   12.767   70.160   10.621   53.155   10.845 17.00533 15.17959 
1 1 1  -13   31    3 o   27.540   10.076   7.2435   8.2980   3.0153   10.689   13.657   13.164   26.636   10.934   36.058   12.753 -9.421616 16.79902 
1 1 1  -13   31    4 o  130.097   7.1020  196.704   21.101  156.096   31.277  230.626   28.586  114.298   12.121  140.358   8.9306 -26.06039 15.05600 
1 1 1  -13   31    5 o   48.207   13.318   28.611   15.205   0.0000   0.0000   28.611   15.205  ?   ?    48.207   13.318 0.000000 13.31767 
1 1 1  -13   31    6 o  155.322   9.5858  283.862   33.966   0.0000   0.0000  283.862   33.966  ?   ?   155.322   9.5858 0.000000 9.585762 
1 1 1  -13   31    7 o   21.210   9.2858  -1.7040   8.6035   17.602   15.449 -10.3834   10.358   39.835   13.836   19.490   9.1475 20.34526 16.58679 
1 1 1  -13   31    8 o   91.711   7.7087   98.689   16.057  112.123   27.505   91.743   19.777   95.959   12.824   87.703   10.016 8.256752 16.27191 
1 1 1  -13   31    9 o  119.001   7.3539  165.573   19.964  218.953   32.846  134.301   25.140  135.524   10.658  106.032   10.480 29.49203 14.94700 
1 1 1  -13   31   10 o   35.921   10.557   15.626   9.2668   12.059   14.319   18.197   12.156   35.261   13.175   38.943   12.227 -3.681679 17.97428 
1 1 1  -13   31   11 o   17.403   8.0017  -5.2181   7.3211   14.530   12.411 -15.7572   9.0666   35.952   12.406   15.920   7.7500 20.03181 14.62766 
1 1 1  -13   31   12 o   52.842   9.2131   33.893   10.755   15.257   18.132   44.008   13.359   39.160   14.785   60.108   10.049 -20.94850 17.87646 
1 1 1  -13   31   13 f  124.772   12.091  190.491   34.152  190.491   34.152   0.0000   0.0000  124.772   12.091  ?   ?  0.000000 12.09132 
1 1 1  -13   31   14 f   54.733   14.809   38.881   19.028   38.881   19.028   0.0000   0.0000   54.733   14.809  ?   ?  0.000000 14.80903 
1 1 1  -13   31   15 o   38.034   10.654   17.948   9.6578   12.918   18.478   19.838   11.328   37.734   14.747   39.920   11.656 -2.185150 18.79733 
1 1 1  -13   31   16 o   84.313   13.741   90.348   25.645   90.348   25.645   0.0000   0.0000   84.313   13.741  ?   ?  0.000000 13.74075 
1 1 1  -13   31   17 o   41.862   14.990   20.599   18.237   20.599   18.237   0.0000   0.0000   41.862   14.990  ?   ?  0.000000 14.98958 
1 1 1  -13   32    1 o   89.562   10.524   95.433   21.196   95.433   21.196   0.0000   0.0000   89.562   10.524  ?   ?  0.000000 10.52400 
1 1 1  -13   32    2 o   85.645   7.4986   85.819   14.574   67.308   20.753  103.831   20.471   74.320   12.633   93.680   9.6712 -19.35979 15.90960 
1 1 1  -13   32    3 o  145.124   7.1306  245.043   23.650  193.938   35.347  286.464   31.822  127.175   12.277  156.300   8.9182 -29.12527 15.17398 
1 1 1  -13   32    4 o  152.378   7.1430  270.306   24.882  310.551   37.880  239.761   33.001  162.065   10.248  142.355   10.179 19.70995 14.44473 
1 1 1  -13   32    5 o  156.736   7.3103  286.356   26.194  243.975   39.770  318.829   34.812  142.469   12.297  164.587   9.2637 -22.11826 15.39597 
1 1 1  -13   32    6 o  155.019   9.6561  284.023   34.145   0.0000   0.0000  284.023   34.145  ?   ?   155.019   9.6561 0.000000 9.656083 
1 1 1  -13   32    7 o   77.298   10.196   71.786   17.628   0.0000   0.0000   71.786   17.628  ?   ?    77.298   10.196 0.000000 10.19614 
1 1 1  -13   32    8 o   89.043   7.7939   93.368   15.749   78.625   26.961  101.004   19.404   78.641   15.507   92.130   9.3152 -13.48952 18.08939 
1 1 1  -13   32    9 o   36.323   11.390   15.797   10.553   41.099   19.163   4.7841   12.642   56.704   14.641   29.317   11.946 27.38690 18.89624 
1 1 1  -13   32   10 o   67.550   8.1610   54.334   12.382   52.073   19.609   55.833   15.967   64.084   13.759   67.642   10.649 -3.558250 17.39878 
1 1 1  -13   32   11 o   65.311   8.0580   50.873   11.809   63.301   18.842   42.832   15.155   71.484   11.917   58.623   11.687 12.86068 16.69156 
1 1 1  -13   32   12 o   94.213   7.3911  104.718   15.835  113.691   26.158   99.527   19.895   95.975   12.162   90.913   9.6954 5.061836 15.55344 
1 1 1  -13   32   13 o   34.178   10.022   14.290   8.3598  -3.6227   15.431   21.731   9.9458   27.502   12.220   41.744   10.425 -14.24199 16.06279 
1 1 1  -13   32   14 o   36.118   13.563   13.255   15.214   13.255   15.214   0.0000   0.0000   36.118   13.563  ?   ?  0.000000 13.56282 
1 1 1  -13   32   15 o   57.777   15.564   44.332   21.074   44.332   21.074   0.0000   0.0000   57.777   15.564  ?   ?  0.000000 15.56424 
1 1 1  -13   32   16 o   27.054   11.772  -0.4579   13.644  -0.4579   13.644   0.0000   0.0000   27.054   11.772  ?   ?  0.000000 11.77165 
1 1 1  -13   33    1 o   37.150   11.829   16.243   11.342   16.243   11.342   0.0000   0.0000   37.150   11.829  ?   ?  0.000000 11.82949 
1 1 1  -13   33    2 o   48.959   12.584   29.773   14.201   29.773   14.201   0.0000   0.0000   48.959   12.584  ?   ?  0.000000 12.58426 
1 1 1  -13   33    3 o   35.877   10.469   15.558   9.1417   21.327   14.842   12.032   11.604   42.227   13.541   33.700   11.969 8.526505 18.07239 
1 1 1  -13   33    4 o  124.350   7.0225  180.517   19.937  180.280   30.874  180.686   26.112  122.628   11.103  123.579   9.2850 -0.9505234 14.47351 
1 1 1  -13   33    5 o   87.226   7.2231   89.268   14.314  102.990   22.690   80.198   18.448   92.443   10.917   81.755   10.055 10.68729 14.84195 
1 1 1  -13   33    6 o   36.354   10.346   16.130   9.0334  -3.7091   16.929   24.028   10.681   29.069   12.864   44.079   10.683 -15.01030 16.72167 
1 1 1  -13   33    7 o   95.559   9.4777  109.069   20.489   0.0000   0.0000  109.069   20.489  ?   ?    95.559   9.4777 0.000000 9.477724 
1 1 1  -13   33    8 o   44.285   11.388   24.478   11.625   0.0000   0.0000   24.478   11.625  ?   ?    44.285   11.388 0.000000 11.38783 
1 1 1  -13   33    9 o   68.999   8.3648   56.886   12.961   50.949   23.667   59.429   15.491   62.172   16.380   69.986   9.9340 -7.814117 19.15678 
1 1 1  -13   33   10 o   73.936   7.5938   64.848   12.688   75.509   20.894   58.619   15.970   77.990   12.077   69.256   10.378 8.734276 15.92343 
1 1 1  -13   33   11 o   39.975   10.175   19.891   9.3472   28.696   16.009   15.336   11.514   47.372   13.863   35.990   11.952 11.38247 18.30365 
1 1 1  -13   33   12 o   45.533   9.4423   25.575   9.5324   41.050   17.283   18.810   11.428   56.458   13.530   38.960   11.790 17.49774 17.94623 
1 1 1  -13   33   13 o   90.568   7.3737   97.099   15.177   90.213   25.781  100.751   18.775   84.053   13.863   91.541   9.0658 -7.487534 16.56388 
1 1 1  -13   33   14 o   52.140   15.286   35.972   19.451   35.972   19.451   0.0000   0.0000   52.140   15.286  ?   ?  0.000000 15.28631 
1 1 1  -13   33   15 o  137.406   13.135  239.078   40.872  239.078   40.872   0.0000   0.0000  137.406   13.135  ?   ?  0.000000 13.13526 
1 1 1  -13   34    1 o  105.987   6.9253  131.306   16.734  125.488   24.914  136.088   22.588  102.201   10.797  107.092   9.2928 -4.891548 14.24516 
1 1 1  -13   34    2 o   50.959   14.588   32.805   17.909   32.805   17.909   0.0000   0.0000   50.959   14.588  ?   ?  0.000000 14.58838 
1 1 1  -13   34    3 o   55.066   13.956   38.490   17.637   38.490   17.637   0.0000   0.0000   55.066   13.956  ?   ?  0.000000 13.95597 
1 1 1  -13   34    4 o   76.203   7.4145   68.508   12.789   66.079   19.679   70.284   16.827   73.135   12.165   76.394   9.8360 -3.259544 15.64381 
1 1 1  -13   34    5 o   17.732   7.9898  -3.2312   6.8482  -3.8348   11.126  -2.8631   8.6893   23.070   10.306   20.557   9.1499 2.513950 13.78137 
1 1 1  -13   34    6 o   83.946   9.5115   84.676   17.982   0.0000   0.0000   84.676   17.982  ?   ?    83.946   9.5115 0.000000 9.511548 
1 1 1  -13   34    7 o   95.772   7.4560  108.237   16.241  122.550   26.815   99.944   20.410   99.812   11.957   90.999   9.9458 8.813171 15.55254 
1 1 1  -13   34    8 o   22.594   9.7874  -0.6115   9.3460   0.0000   0.0000  -0.6115   9.3460  ?   ?    22.594   9.7874 0.000000 9.787404 
1 1 1  -13   34    9 o   63.189   10.529   49.201   14.716   0.0000   0.0000   49.201   14.716  ?   ?    63.189   10.529 0.000000 10.52937 
1 1 1  -13   34   10 o   60.948   8.2709   44.674   11.258   34.276   18.673   50.612   14.111   51.272   14.963   64.335   9.8835 -13.06372 17.93234 
1 1 1  -13   34   11 o   41.397   9.7452   21.326   9.0937   0.9979   15.374   32.265   11.278   29.377   12.638   51.039   9.9969 -21.66197 16.11414 
1 1 1  -13   34   12 o   24.375   9.4525   4.8661   7.5446   19.671   14.856  -0.2794   8.7581   40.194   13.580   22.005   9.5033 18.18907 16.57472 
1 1 1  -13   34   13 o   37.282   13.869   15.139   15.832   15.139   15.832   0.0000   0.0000   37.282   13.869  ?   ?  0.000000 13.86853 
1 1 1  -13   34   14 o  127.305   12.581  204.689   36.235  204.689   36.235   0.0000   0.0000  127.305   12.581  ?   ?  0.000000 12.58053 
1 1 1  -13   35    1 o   90.336   7.4060   96.127   15.203   73.248   23.403  112.829   19.996   76.176   13.914   97.291   9.0699 -21.11469 16.60914 
1 1 1  -13   35    2 o   43.681   9.8341   23.556   9.6095   22.017   16.893   24.292   11.684   42.858   14.481   44.073   11.459 -1.214760 18.46651 
1 1 1  -13   35    3 o   43.029   14.335   22.472   16.559   22.472   16.559   0.0000   0.0000   43.029   14.335  ?   ?  0.000000 14.33470 
1 1 1  -13   35    4 o   19.457   9.1312  -9.9474   10.319  -9.9474   10.319   0.0000   0.0000   19.457   9.1312  ?   ?  0.000000 9.131228 
1 1 1  -13   35    5 o  105.608   7.1299  131.329   17.160  125.453   26.888  135.367   22.290  100.905   11.849  106.285   9.2401 -5.379707 15.02607 
1 1 1  -13   35    6 o   93.121   7.4603  102.576   15.793  100.812   26.246  103.577   19.773   89.498   13.187   92.734   9.4321 -3.235962 16.21319 
1 1 1  -13   35    7 o   37.807   10.500   17.793   9.4235   24.807   17.726   15.029   11.126   44.601   14.831   35.533   11.747 9.067848 18.91967 
1 1 1  -13   35    8 o   23.092   9.3190   3.1946   7.6084  -0.5147   17.263   4.0888   8.4761   30.285   13.208   24.715   9.8837 5.569942 16.49685 
1 1 1  -13   35    9 o   77.325   9.5681   72.620   16.599   0.0000   0.0000   72.620   16.599  ?   ?    77.325   9.5681 0.000000 9.568100 
1 1 1  -13   35   10 o   38.012   11.980   17.879   11.659   0.0000   0.0000   17.879   11.659  ?   ?    38.012   11.980 0.000000 11.97993 
1 1 1  -13   35   11 o   83.097   7.7244   82.469   14.546   66.121   23.543   92.564   18.499   70.535   15.021   87.265   9.3953 -16.73024 17.71707 
1 1 1  -13   35   12 o   47.104   15.016   29.248   18.272   29.248   18.272   0.0000   0.0000   47.104   15.016  ?   ?  0.000000 15.01602 
1 1 1  -13   35   13 o   42.150   14.524   22.362   17.009   22.362   17.009   0.0000   0.0000   42.150   14.524  ?   ?  0.000000 14.52403 
1 1 1  -13   36    1 o   29.042   10.660   8.5005   9.2992   21.696   14.673  -0.3572   12.022   41.895   13.467   25.667   11.110 16.22806 17.45778 
1 1 1  -13   36    2 o   64.464   8.5962   50.058   12.387   41.532   19.587   55.742   15.991   56.273   14.937   67.232   10.736 -10.95923 18.39490 
1 1 1  -13   36    3 o   79.449   13.077   79.840   22.990   79.840   22.990   0.0000   0.0000   79.449   13.077  ?   ?  0.000000 13.07700 
1 1 1  -13   36    4 o   47.372   14.192   28.937   16.620   28.937   16.620   0.0000   0.0000   47.372   14.192  ?   ?  0.000000 14.19213 
1 1 1  -13   36    5 o  116.501   11.435  167.069   30.146  167.069   30.146   0.0000   0.0000  116.501   11.435  ?   ?  0.000000 11.43481 
1 1 1  -13   36    6 o   35.223   11.487   14.922   10.653  -5.7006   17.469   27.130   13.441   28.378   12.776   46.051   12.440 -17.67320 17.83216 
1 1 1  -13   36    7 o   69.653   8.7742   58.651   13.700   38.353   22.316   70.930   17.356   53.481   16.532   76.037   10.215 -22.55633 19.43302 
1 1 1  -13   36    8 o   19.413   8.7365  -3.4172   8.1600   8.5398   15.771  -7.7887   9.5358   33.362   13.433   19.200   8.9339 14.16128 16.13280 
1 1 1  -13   36    9 o   36.325   11.436   16.347   10.626   42.875   19.674   5.4202   12.627   56.509   14.956   29.201   11.924 27.30871 19.12719 
1 1 1  -13   36   10 o   95.450   9.8283  111.594   21.199   0.0000   0.0000  111.594   21.199  ?   ?    95.450   9.8283 0.000000 9.828333 
1 1 1  -13   36   12 o   49.586   15.005   33.216   18.511   33.216   18.511   0.0000   0.0000   49.586   15.005  ?   ?  0.000000 15.00523 
1 1 1  -13   37    1 o  103.780   11.904  133.925   27.810  133.925   27.810   0.0000   0.0000  103.780   11.904  ?   ?  0.000000 11.90438 
1 1 1  -13   37    2 o   20.605   9.1651  -2.5762   8.7031 -22.6280   12.749   14.923   11.910   18.526   9.0559   35.605   12.157 -17.07944 15.15951 
1 1 1  -13   37    3 o   43.123   14.566   23.150   17.091   23.150   17.091   0.0000   0.0000   43.123   14.566  ?   ?  0.000000 14.56564 
1 1 1  -13   37    4 o  104.050   7.4324  128.394   17.612  116.519   27.032  137.152   23.214   96.199   12.557  106.382   9.6229 -10.18259 15.82042 
1 1 1  -13   37    5 o   51.905   14.041   35.483   17.108   35.483   17.108   0.0000   0.0000   51.905   14.041  ?   ?  0.000000 14.04089 
1 1 1  -13   37    6 o   38.854   14.528   16.695   17.418   16.695   17.418   0.0000   0.0000   38.854   14.528  ?   ?  0.000000 14.52834 
1 1 1  -13   37    7 o   65.679   8.7563   52.548   12.856   28.787   21.708   65.383   15.955   47.013   16.397   72.866   9.7996 -25.85279 19.10217 
1 1 1  -13   37    8 o   34.184   11.110   14.293   9.9700   13.859   18.906   14.460   11.734   37.662   14.858   34.887   12.062 2.774929 19.13722 
1 1 1  -13   37    9 f   27.060   10.720   5.8096   9.8804   9.5905   18.476   4.2952   11.693   35.181   14.401   27.605   11.395 7.575846 18.36375 
1 1 1  -13   37   10 o   30.772   13.781  -3.4201   20.034  -3.4201   20.034   0.0000   0.0000   30.772   13.781  ?   ?  0.000000 13.78138 
1 1 1  -13   38    1 o   66.676   8.8712   54.055   13.224   55.016   20.520   53.372   17.293   64.603   14.240   64.746   12.096 -0.1430435 18.68378 
1 1 1  -13   38    2 o   32.775   10.808   12.851   9.4199   28.522   15.992   4.5252   11.657   46.667   13.908   27.847   11.423 18.81962 17.99765 
1 1 1  -13   38    3 o   21.134   9.2271  -0.9451   8.4439  -2.7959   12.221   0.7454   11.680   24.451   10.869   25.666   11.029 -1.215891 15.48441 
1 1 1  -13   38    4 o   23.885   10.677  -3.3488   11.963  -3.3488   11.963   0.0000   0.0000   23.885   10.677  ?   ?  0.000000 10.67669 
1 1 1  -13   38    5 o   32.136   10.599   12.432   9.0587   24.038   13.640   3.2724   12.117   42.975   12.853   27.383   11.475 15.59242 17.22971 
1 1 1  -13   38    6 o   67.180   14.341   60.477   21.413   60.477   21.413   0.0000   0.0000   67.180   14.341  ?   ?  0.000000 14.34081 
1 1 1  -13   38    7 o   48.956   15.660   32.751   19.859   32.751   19.859   0.0000   0.0000   48.956   15.660  ?   ?  0.000000 15.65989 
1 1 1  -13   38    8 o   28.811   10.948   8.1134   9.9796 -19.0127   17.053   22.241   12.307   23.557   11.253   41.388   12.166 -17.83079 16.57255 
1 1 1  -13   38    9 o   37.794   15.575   11.739   21.800   11.739   21.800   0.0000   0.0000   37.794   15.575  ?   ?  0.000000 15.57530 
1 1 1  -13   39    1 o   37.079   13.072   16.529   13.821   0.0000   0.0000   16.529   13.821  ?   ?    37.079   13.072 0.000000 13.07189 
1 1 1  -13   39    2 o   61.713   12.265   49.451   16.741   0.0000   0.0000   49.451   16.741  ?   ?    61.713   12.265 0.000000 12.26542 
1 1 1  -13   39    3 o   39.720   11.066   20.286   10.449   41.829   16.471   5.7758   13.517   56.179   13.041   29.836   12.277 26.34365 17.91022 
1 1 1  -13   39    4 o   97.250   7.4663  113.347   16.518  145.065   25.420   90.167   21.732  107.975   10.398   84.162   11.569 23.81284 15.55542 
1 1 1  -13   39    5 o   40.015   13.722   20.352   15.176   20.352   15.176   0.0000   0.0000   40.015   13.722  ?   ?  0.000000 13.72176 
1 1 1  -13   39    6 o   28.978   10.795   8.7019   9.5988   12.233   14.469   5.9260   12.828   34.277   13.143   29.369   12.008 4.907339 17.80303 
1 1 1  -13   39    7 o   53.418   15.906   39.943   20.925   39.943   20.925   0.0000   0.0000   53.418   15.906  ?   ?  0.000000 15.90596 
1 1 1  -13   40    1 o   49.877   9.9884   31.580   11.022   4.1907   17.172   50.772   14.374   31.473   13.444   63.434   10.233 -31.96157 16.89563 
1 1 1  -13   40    2 o   38.566   13.137   18.892   13.906   0.0000   0.0000   18.892   13.906  ?   ?    38.566   13.137 0.000000 13.13732 
1 1 1  -13   40    3 o   61.312   12.310   49.293   16.700   0.0000   0.0000   49.293   16.700  ?   ?    61.312   12.310 0.000000 12.30951 
1 1 1  -13   40    4 o   20.079   8.9331  -2.1665   8.2725  -2.4140   12.340  -1.9644   11.149   24.518   10.909   23.516   10.422 1.001850 15.08698 
1 1 1  -13   41    1 o   47.493   10.280   28.931   10.867   1.2433   16.862   48.596   14.211   29.876   13.042   61.854   10.390 -31.97756 16.67451 
1 1 1  -12  -49    1 o   30.501   12.939   23.423   15.713   0.0000   0.0000   23.423   15.713  ?   ?    30.501   12.939 0.000000 12.93891 
1 1 1  -12  -49    2 o   23.171   10.696   6.0762   13.268   0.0000   0.0000   6.0762   13.268  ?   ?    23.171   10.696 0.000000 10.69645 
1 1 1  -12  -49    3 o   15.919   7.9975 -22.6184   12.925   0.0000   0.0000 -22.6184   12.925  ?   ?    15.919   7.9975 0.000000 7.997532 
1 1 1  -12  -49    5 o   22.360   9.7696   7.0709   9.4816   3.5533   12.001   12.913   15.467   21.506   10.012   25.359   11.649 -3.853477 15.36038 
1 1 1  -12  -49    6 o   17.423   8.3172  -3.5496   9.2830 -19.0855   11.690   22.970   15.273   15.453   7.7410   29.235   12.587 -13.78217 14.77698 
1 1 1  -12  -48    1 o   24.205   10.982   6.4956   13.208   0.0000   0.0000   6.4956   13.208  ?   ?    24.205   10.982 0.000000 10.98247 
1 1 1  -12  -48    2 o   44.867   14.987   49.642   18.097   0.0000   0.0000   49.642   18.097  ?   ?    44.867   14.987 0.000000 14.98679 
1 1 1  -12  -48    4 o   21.135   10.189  -3.4496   14.724   0.0000   0.0000  -3.4496   14.724  ?   ?    21.135   10.189 0.000000 10.18900 
1 1 1  -12  -48    5 o   15.448   7.5562  -9.8366   8.9193 -23.7128   11.080   15.710   15.034   14.449   7.2784   27.259   12.090 -12.80970 14.11171 
1 1 1  -12  -48    6 o   28.500   10.978   15.989   10.126   16.312   12.823   15.454   16.507   27.666   11.710   26.692   12.176 0.9738426 16.89323 
1 1 1  -12  -48    7 f   28.415   10.421   15.269   8.8833   21.120   10.586   1.3399   16.333   31.917   11.421   22.290   10.742 9.626942 15.67937 
1 1 1  -12  -48    8 o   15.164   7.4032  -8.5694   8.4430 -10.6317   10.195  -4.0656   15.065   16.116   7.9228   20.463   9.9677 -4.346434 12.73286 
1 1 1  -12  -48    9 o   31.316   12.776   26.159   14.481   26.159   14.481   0.0000   0.0000   31.316   12.776  ?   ?  0.000000 12.77613 
1 1 1  -12  -48   10 o   19.473   8.9944   1.7949   9.4009   1.7949   9.4009   0.0000   0.0000   19.473   8.9944  ?   ?  0.000000 8.994422 
1 1 1  -12  -47    1 o   29.432   14.320   9.3735   30.840   0.0000   0.0000   9.3735   30.840  ?   ?    29.432   14.320 0.000000 14.31993 
1 1 1  -12  -47    2 f   27.205   12.162   9.9290   15.527   0.0000   0.0000   9.9290   15.527  ?   ?    27.205   12.162 0.000000 12.16189 
1 1 1  -12  -47    3 o   25.401   11.634   5.8672   15.276   0.0000   0.0000   5.8672   15.276  ?   ?    25.401   11.634 0.000000 11.63435 
1 1 1  -12  -47    4 o   27.671   12.350   12.308   15.939   0.0000   0.0000   12.308   15.939  ?   ?    27.671   12.350 0.000000 12.34960 
1 1 1  -12  -47    5 o   22.994   10.583   3.0076   12.853   0.0000   0.0000   3.0076   12.853  ?   ?    22.994   10.583 0.000000 10.58333 
1 1 1  -12  -47    6 o   20.038   9.0551   1.5265   8.8707   2.2763   10.833  -0.0001   15.456   21.548   9.8423   22.831   10.852 -1.282690 14.65018 
1 1 1  -12  -47    7 o   23.521   10.005   7.5896   9.4379   8.5987   11.712   5.7208   15.939   24.566   10.792   24.383   11.413 0.1828861 15.70741 
1 1 1  -12  -47    8 o   17.629   8.2890  -2.6952   8.5722   1.1546   10.435 -10.6847   15.033   20.490   9.4684   19.638   9.6476 0.8518696 13.51768 
1 1 1  -12  -47    9 o   26.339   10.513   12.515   9.5714   4.0685   12.999   22.516   14.145   22.490   10.453   30.808   12.605 -8.317739 16.37511 
1 1 1  -12  -47   10 o   20.199   9.2375   2.3968   9.5810  -0.5851   11.789   8.1973   16.443   20.162   9.5524   24.211   11.413 -4.048201 14.88318 
1 1 1  -12  -47   11 o   16.971   8.0772  -3.5345   8.6198  -3.5345   8.6198   0.0000   0.0000   16.971   8.0772  ?   ?  0.000000 8.077209 
1 1 1  -12  -47   12 o   42.512   13.665   44.475   15.108   44.475   15.108   0.0000   0.0000   42.512   13.665  ?   ?  0.000000 13.66500 
1 1 1  -12  -46    1 o   25.317   11.501   3.2002   14.536   0.0000   0.0000   3.2002   14.536  ?   ?    25.317   11.501 0.000000 11.50061 
1 1 1  -12  -46    4 o   23.725   11.114  -1.2488   15.168   0.0000   0.0000  -1.2488   15.168  ?   ?    23.725   11.114 0.000000 11.11408 
1 1 1  -12  -46    6 f   39.839   14.825   35.851   18.095   0.0000   0.0000   35.851   18.095  ?   ?    39.839   14.825 0.000000 14.82529 
1 1 1  -12  -46    7 o   23.680   11.101   0.4320   15.183   0.0000   0.0000   0.4320   15.183  ?   ?    23.680   11.101 0.000000 11.10122 
1 1 1  -12  -46    8 o   42.393   11.853   31.793   11.966   19.748   15.608   48.963   18.635   31.167   13.039   46.126   15.201 -14.95921 20.02775 
1 1 1  -12  -46    9 o   24.017   10.691   6.2511   11.864   6.2511   11.864   0.0000   0.0000   24.017   10.691  ?   ?  0.000000 10.69078 
1 1 1  -12  -46   10 o   19.729   8.8021   2.0552   8.0904   13.736   9.4690 -29.5297   15.571   28.010   10.659   17.076   8.6049 10.93382 13.69877 
1 1 1  -12  -46   11 o   32.514   11.736   21.211   11.205   10.950   14.456   36.654   17.734   25.752   11.605   36.641   14.410 -10.88966 18.50188 
1 1 1  -12  -46   12 o   36.140   13.506   32.502   15.048   32.502   15.048   0.0000   0.0000   36.140   13.506  ?   ?  0.000000 13.50561 
1 1 1  -12  -46   13 o   22.394   10.309   5.2597   12.203   5.2597   12.203   0.0000   0.0000   22.394   10.309  ?   ?  0.000000 10.30891 
1 1 1  -12  -45    1 o   39.333   14.251   28.226   16.543   0.0000   0.0000   28.226   16.543  ?   ?    39.333   14.251 0.000000 14.25129 
1 1 1  -12  -45    2 o   47.808   15.077   43.331   18.464   0.0000   0.0000   43.331   18.464  ?   ?    47.808   15.077 0.000000 15.07704 
1 1 1  -12  -45    4 o   35.192   11.687   20.058   11.009   2.6717   14.257   45.733   17.325   25.217   11.429   49.981   14.361 -24.76412 18.35413 
1 1 1  -12  -45    5 o   31.144   11.558   15.346   10.984  -9.6943   14.208   52.533   17.315   21.051   10.113   54.576   13.826 -33.52543 17.12945 
1 1 1  -12  -45    6 o   26.606   10.203   9.8618   8.7203   24.437   10.681 -19.2703   15.101   38.927   11.304   19.395   9.5556 19.53207 14.80169 
1 1 1  -12  -45    7 o   28.460   12.543   10.604   15.939   0.0000   0.0000   10.604   15.939  ?   ?    28.460   12.543 0.000000 12.54328 
1 1 1  -12  -45    8 o   28.936   12.777   12.021   16.609   0.0000   0.0000   12.021   16.609  ?   ?    28.936   12.777 0.000000 12.77662 
1 1 1  -12  -45    9 o   39.608   11.754   26.797   11.442   18.894   14.766   38.671   18.100   31.931   12.948   41.940   14.942 -10.00956 19.77158 
1 1 1  -12  -45   10 o   33.534   11.521   19.578   10.700   21.274   13.495   16.706   17.559   33.368   12.718   30.220   13.247 3.147808 18.36427 
1 1 1  -12  -45   11 o   34.516   11.494   21.152   10.646   28.198   13.360   8.8953   17.620   37.892   12.877   26.912   12.388 10.98086 17.86884 
1 1 1  -12  -45   12 o   17.941   8.4392  -3.6132   8.9032  -2.8399   10.659  -5.3984   16.194   19.641   9.2373   22.071   10.652 -2.429993 14.09910 
1 1 1  -12  -45   13 o   25.952   11.312   10.874   12.648   10.874   12.648   0.0000   0.0000   25.952   11.312  ?   ?  0.000000 11.31249 
1 1 1  -12  -45   14 o   22.398   9.8760   5.7653   9.8919   5.7653   9.8919   0.0000   0.0000   22.398   9.8760  ?   ?  0.000000 9.876026 
1 1 1  -12  -45   15 o   24.087   10.836   8.7131   12.541   8.7131   12.541   0.0000   0.0000   24.087   10.836  ?   ?  0.000000 10.83608 
1 1 1  -12  -44    1 o   23.942   11.084  -3.8421   14.400   0.0000   0.0000  -3.8421   14.400  ?   ?    23.942   11.084 0.000000 11.08424 
1 1 1  -12  -44    2 o   46.971   14.727   38.192   17.640   0.0000   0.0000   38.192   17.640  ?   ?    46.971   14.727 0.000000 14.72655 
1 1 1  -12  -44    3 o   17.573   8.2649  -6.1550   8.5336 -10.8456   10.392   3.5564   14.953   17.975   8.6386   26.869   11.979 -8.894361 14.76860 
1 1 1  -12  -44    4 o   50.604   13.612   42.220   16.133   42.220   16.133   0.0000   0.0000   50.604   13.612  ?   ?  0.000000 13.61190 
1 1 1  -12  -44    5 o   34.444   12.722   18.934   13.280   18.934   13.280   0.0000   0.0000   34.444   12.722  ?   ?  0.000000 12.72228 
1 1 1  -12  -44    6 o   42.301   10.757   26.761   10.454   24.933   14.426   28.782   15.169   38.056   13.360   40.447   13.722 -2.391426 19.15156 
1 1 1  -12  -44    7 o   47.328   11.513   34.735   12.370   8.0227   16.282   71.208   19.025   28.411   12.592   66.353   12.973 -37.94147 18.07927 
1 1 1  -12  -44    8 o   26.774   12.134   4.6380   16.063   0.0000   0.0000   4.6380   16.063  ?   ?    26.774   12.134 0.000000 12.13357 
1 1 1  -12  -44    9 o   23.350   11.053  -4.6951   15.721   0.0000   0.0000  -4.6951   15.721  ?   ?    23.350   11.053 0.000000 11.05318 
1 1 1  -12  -44   10 o   18.653   8.4833  -1.2195   7.9384  -0.5476   9.0527  -3.4558   16.516   20.031   9.0901   23.909   11.321 -3.877724 14.51883 
1 1 1  -12  -44   11 o   33.627   11.498   19.000   10.654   20.420   13.452   16.611   17.449   33.512   12.716   30.917   13.383 2.594801 18.46072 
1 1 1  -12  -44   12 o   37.170   11.401   23.268   10.639   18.908   13.066   31.844   18.325   32.317   12.464   37.707   14.701 -5.390427 19.27377 
1 1 1  -12  -44   13 o   26.869   10.720   10.916   9.9471   15.132   12.232   2.6845   17.091   29.646   11.867   25.188   11.799 4.457758 16.73445 
1 1 1  -12  -44   14 o   28.372   10.845   13.419   9.8300   21.463   12.152  -1.8102   16.720   33.553   12.206   23.411   11.172 10.14204 16.54689 
1 1 1  -12  -44   15 o   32.236   12.814   22.202   14.164   22.202   14.164   0.0000   0.0000   32.236   12.814  ?   ?  0.000000 12.81437 
1 1 1  -12  -44   16 o   23.459   10.564   6.3122   11.950   6.3122   11.950   0.0000   0.0000   23.459   10.564  ?   ?  0.000000 10.56372 
1 1 1  -12  -43    1 o   35.922   13.921   18.069   16.355   0.0000   0.0000   18.069   16.355  ?   ?    35.922   13.921 0.000000 13.92100 
1 1 1  -12  -43    2 o   33.663   13.527   14.514   15.956   0.0000   0.0000   14.514   15.956  ?   ?    33.663   13.527 0.000000 13.52673 
1 1 1  -12  -43    3 o   33.718   11.117   15.919   9.9670   19.151   12.576   10.460   16.344   36.201   12.488   31.514   13.274 4.687319 18.22496 
1 1 1  -12  -43    4 o   39.097   10.148   21.293   9.1735   30.530   11.048   0.7855   16.462   46.708   10.566   27.294   12.335 19.41371 16.24131 
1 1 1  -12  -43    5 o   31.323   11.659   13.354   11.192   13.354   11.192   0.0000   0.0000   31.323   11.659  ?   ?  0.000000 11.65873 
1 1 1  -12  -43    6 o   36.086   13.198   20.211   14.235   20.211   14.235   0.0000   0.0000   36.086   13.198  ?   ?  0.000000 13.19804 
1 1 1  -12  -43    7 o   26.386   10.651   7.6166   9.9404   7.3178   12.315   8.1753   16.841   27.375   11.526   29.722   13.002 -2.346399 17.37536 
1 1 1  -12  -43    8 o   62.135   9.3932   52.903   12.963   36.370   16.774   77.417   20.425   45.669   14.366   70.253   13.166 -24.58452 19.48640 
1 1 1  -12  -43    9 o   51.749   10.500   38.790   12.031   43.048   15.681   32.699   18.756   51.216   13.255   41.449   15.151 9.767159 20.13089 
1 1 1  -12  -43   10 o   25.704   11.890  -0.0000   16.514   0.0000   0.0000  -0.0000   16.514  ?   ?    25.704   11.890 0.000000 11.88973 
1 1 1  -12  -43   11 f   34.549   11.540   19.135   10.731   15.664   13.575   24.917   17.521   31.445   12.530   36.224   14.299 -4.778976 19.01241 
1 1 1  -12  -43   12 o   29.501   11.069   13.243   10.129   15.245   12.587   9.5653   17.062   30.849   12.138   28.649   12.782 2.200191 17.62682 
1 1 1  -12  -43   13 o   38.361   11.426   24.199   10.797   29.092   13.594   15.838   17.770   40.052   12.970   30.845   13.427 9.207174 18.66842 
1 1 1  -12  -43   14 o   27.215   10.236   10.982   8.6736   19.922   12.878   3.5610   11.734   33.260   12.481   23.637   10.569 9.622734 16.35489 
1 1 1  -12  -43   15 o   26.175   9.7386   10.050   7.8071   19.529   12.850   4.5029   9.8293   32.618   12.416   22.902   9.9779 9.716003 15.92823 
1 1 1  -12  -43   16 o   15.952   7.8142 -12.3782   9.6433 -12.3782   9.6433   0.0000   0.0000   15.952   7.8142  ?   ?  0.000000 7.814207 
1 1 1  -12  -43   17 f   24.958   11.479   6.2418   15.079   6.2418   15.079   0.0000   0.0000   24.958   11.479  ?   ?  0.000000 11.47860 
1 1 1  -12  -42    1 o   43.864   14.748   28.812   17.521   0.0000   0.0000   28.812   17.521  ?   ?    43.864   14.748 0.000000 14.74760 
1 1 1  -12  -42    2 f   34.075   13.647   13.496   16.184   0.0000   0.0000   13.496   16.184  ?   ?    34.075   13.647 0.000000 13.64700 
1 1 1  -12  -42    3 o   36.330   14.100   17.496   16.796   0.0000   0.0000   17.496   16.796  ?   ?    36.330   14.100 0.000000 14.09958 
1 1 1  -12  -42    4 o   47.368   10.939   30.847   11.639   30.301   15.145   31.633   18.189   45.011   13.562   44.896   15.025 0.1152878 20.24092 
1 1 1  -12  -42    5 o   43.319   15.054   29.729   18.290   0.0000   0.0000   29.729   18.290  ?   ?    43.319   15.054 0.000000 15.05441 
1 1 1  -12  -42    6 o   37.969   13.226   21.264   14.121   21.264   14.121   0.0000   0.0000   37.969   13.226  ?   ?  0.000000 13.22614 
1 1 1  -12  -42    7 o   31.692   12.312   12.771   12.817   12.771   12.817   0.0000   0.0000   31.692   12.312  ?   ?  0.000000 12.31183 
1 1 1  -12  -42    8 o   33.904   11.144   16.269   10.017   11.338   13.480   22.350   14.969   30.778   12.410   38.065   13.586 -7.287451 18.40062 
1 1 1  -12  -42    9 o   55.562   10.429   43.003   12.795   28.589   16.789   62.979   19.764   41.422   14.422   63.183   14.012 -21.76177 20.10781 
1 1 1  -12  -42   10 o   23.079   9.6687   3.9741   8.5993   4.1939   9.9693   3.3350   16.998   24.239   10.295   27.976   12.598 -3.737591 16.26985 
1 1 1  -12  -42   11 o   24.486   11.434  -4.2210   15.846   0.0000   0.0000  -4.2210   15.846  ?   ?    24.486   11.434 0.000000 11.43426 
1 1 1  -12  -42   12 o   25.957   10.324   7.9910   9.1982   4.7982   10.833   16.238   17.411   24.768   10.632   32.760   13.743 -7.991585 17.37563 
1 1 1  -12  -42   13 o   19.390   8.6296   0.0202   7.7262 -27.9587   11.639   22.060   10.330   15.130   7.5997   37.675   11.165 -22.54504 13.50629 
1 1 1  -12  -42   14 o   36.475   10.611   20.484   9.4041   11.930   13.743   28.017   12.896   29.179   12.223   40.532   12.574 -11.35321 17.53599 
1 1 1  -12  -42   15 o   28.499   10.346   12.135   8.7247   15.862   12.756   8.8598   11.959   31.037   12.216   26.726   11.311 4.311022 16.64854 
1 1 1  -12  -42   16 o   21.349   9.3247   2.7428   8.6315 -17.6557   14.336   14.343   10.811   18.988   9.3464   29.850   11.382 -10.86225 14.72759 
1 1 1  -12  -42   17 o   19.939   9.4043  -4.4529   11.189  -4.4529   11.189   0.0000   0.0000   19.939   9.4043  ?   ?  0.000000 9.404313 
1 1 1  -12  -42   18 o   33.777   13.862   25.275   17.175   25.275   17.175   0.0000   0.0000   33.777   13.862  ?   ?  0.000000 13.86223 
1 1 1  -12  -41    1 o   41.405   14.635   23.454   17.332   0.0000   0.0000   23.454   17.332  ?   ?    41.405   14.635 0.000000 14.63498 
1 1 1  -12  -41    2 o   33.631   13.762   10.624   16.865   0.0000   0.0000   10.624   16.865  ?   ?    33.631   13.762 0.000000 13.76199 
1 1 1  -12  -41    3 o   32.049   11.411   12.622   10.554   7.6789   13.253   21.194   17.452   29.950   12.221   39.654   14.595 -9.704403 19.03589 
1 1 1  -12  -41    4 o   29.245   11.156   9.2944   10.389   2.4247   12.987   21.504   17.314   26.811   11.576   39.624   14.545 -12.81323 18.58949 
1 1 1  -12  -41    5 o   32.770   11.212   13.849   10.131   20.575   12.529   1.1481   17.217   38.607   12.447   29.133   12.929 9.474327 17.94674 
1 1 1  -12  -41    6 o   27.038   10.709   7.0157   9.8584   8.4092   12.104   4.2693   16.992   29.355   11.786   30.103   13.117 -0.7472878 17.63448 
1 1 1  -12  -41    7 o   47.912   10.996   31.337   11.822   33.452   15.060   27.941   19.082   47.852   13.267   42.768   15.331 5.084393 20.27414 
1 1 1  -12  -41    8 o   25.219   10.964   2.0157   11.817   2.0157   11.817   0.0000   0.0000   25.219   10.964  ?   ?  0.000000 10.96438 
1 1 1  -12  -41    9 o   26.216   10.501   6.6268   9.5841   13.219   11.692  -6.8740   16.732   31.974   11.914   25.336   11.804 6.638731 16.77104 
1 1 1  -12  -41   10 o   54.920   10.348   41.122   12.551   44.628   16.077   35.650   20.083   54.753   13.003   45.860   15.783 8.893459 20.44940 
1 1 1  -12  -41   11 o   52.813   10.514   38.657   12.282   42.952   15.739   31.970   19.639   53.276   13.003   43.182   15.544 10.09327 20.26540 
1 1 1  -12  -41   12 o   21.528   9.7776  -2.1031   10.501   0.0000   0.0000  -2.1031   10.501  ?   ?    21.528   9.7776 0.000000 9.777576 
1 1 1  -12  -41   13 o   32.732   12.271   15.730   12.443   0.0000   0.0000   15.730   12.443  ?   ?    32.732   12.271 0.000000 12.27124 
1 1 1  -12  -41   14 o   56.705   8.6004   43.182   10.830   40.390   15.205   46.055   15.428   49.898   13.121   54.111   12.663 -4.212849 18.23466 
1 1 1  -12  -41   15 o   27.899   10.646   10.614   9.4634   4.8263   15.661   13.943   11.877   27.067   12.149   30.670   11.869 -3.603579 16.98426 
1 1 1  -12  -41   16 o   32.573   10.180   15.947   8.4368   16.776   13.658   15.435   10.728   32.085   12.637   31.426   11.463 0.6585407 17.06191 
1 1 1  -12  -41   17 o   21.692   9.2488   3.6329   8.0992   1.6388   14.939   4.4631   9.6387   24.836   11.423   23.224   9.9993 1.611691 15.18144 
1 1 1  -12  -41   18 o   24.346   11.268   1.1022   14.868   1.1022   14.868   0.0000   0.0000   24.346   11.268  ?   ?  0.000000 11.26845 
1 1 1  -12  -41   19 o   23.246   10.860  -0.5566   14.317  -0.5566   14.317   0.0000   0.0000   23.246   10.860  ?   ?  0.000000 10.85979 
1 1 1  -12  -40    1 o   45.486   15.122   28.175   18.430   0.0000   0.0000   28.175   18.430  ?   ?    45.486   15.122 0.000000 15.12242 
1 1 1  -12  -40    2 o   26.312   11.996  -6.0810   15.997   0.0000   0.0000  -6.0810   15.997  ?   ?    26.312   11.996 0.000000 11.99623 
1 1 1  -12  -40    3 o   62.351   14.308   53.753   20.017   0.0000   0.0000   53.753   20.017  ?   ?    62.351   14.308 0.000000 14.30801 
1 1 1  -12  -40    4 o   29.900   10.724   10.282   9.3384   10.415   11.072   9.9545   17.382   30.888   11.576   33.992   13.948 -3.104361 18.12576 
1 1 1  -12  -40    5 o   40.506   10.422   21.442   9.7337   30.619   11.632  -0.0001   17.779   48.363   10.768   29.693   13.160 18.66941 17.00378 
1 1 1  -12  -40    6 o   37.573   11.220   18.655   10.401   29.963   12.829  -3.0369   17.768   47.121   11.881   28.430   12.834 18.69161 17.48924 
1 1 1  -12  -40    7 o   99.085   7.8534  120.388   17.693   98.579   24.259  145.175   25.862   85.241   12.810  105.909   10.803 -20.66879 16.75714 
1 1 1  -12  -40    8 o   22.532   9.7918   0.4402   9.4157  -7.8832   11.123   21.480   17.685   20.531   9.5848   39.630   14.674 -19.09980 17.52657 
1 1 1  -12  -40    9 o   32.502   12.481   12.434   13.059   12.434   13.059   0.0000   0.0000   32.502   12.481  ?   ?  0.000000 12.48060 
1 1 1  -12  -40   10 o   20.070   9.3837  -7.5302   10.727  -7.5302   10.727   0.0000   0.0000   20.070   9.3837  ?   ?  0.000000 9.383712 
1 1 1  -12  -40   11 o   48.056   9.6531   30.619   10.265   28.372   15.079   32.558   14.012   43.527   13.611   47.364   12.662 -3.837337 18.58978 
1 1 1  -12  -40   12 o   62.646   8.4167   50.340   11.782   53.690   17.286   47.435   16.101   60.745   12.817   57.170   12.623 3.574558 17.98943 
1 1 1  -12  -40   13 o   53.817   12.777   43.053   15.526   0.0000   0.0000   43.053   15.526  ?   ?    53.817   12.777 0.000000 12.77702 
1 1 1  -12  -40   14 o   26.680   10.670   7.6235   9.8777   0.0000   0.0000   7.6235   9.8777  ?   ?    26.680   10.670 0.000000 10.66956 
1 1 1  -12  -40   15 o   31.013   10.489   13.526   8.8637   12.093   16.000   14.160   10.647   31.330   13.161   31.573   11.434 -0.2423592 17.43406 
1 1 1  -12  -40   16 o   35.759   13.869   21.233   16.244   21.233   16.244   0.0000   0.0000   35.759   13.869  ?   ?  0.000000 13.86914 
1 1 1  -12  -40   17 o   28.753   10.764   11.622   9.5661   9.6467   15.927   12.736   11.964   29.201   12.712   29.901   11.812 -0.6993580 17.35288 
1 1 1  -12  -40   18 o   30.276   10.108   13.588   8.2328   27.601   13.303   4.8903   10.481   40.027   12.818   24.206   10.425 15.82036 16.52229 
1 1 1  -12  -40   20 o   16.996   8.2914 -12.6984   10.533 -12.6984   10.533   0.0000   0.0000   16.996   8.2914  ?   ?  0.000000 8.291446 
1 1 1  -12  -39    1 o   27.579   11.907   0.6868   13.741   0.0000   0.0000   0.6868   13.741  ?   ?    27.579   11.907 0.000000 11.90703 
1 1 1  -12  -39    2 o   41.520   16.060   18.841   21.738   0.0000   0.0000   18.841   21.738  ?   ?    41.520   16.060 0.000000 16.06038 
1 1 1  -12  -39    3 o   59.463   16.729   49.621   23.758   0.0000   0.0000   49.621   23.758  ?   ?    59.463   16.729 0.000000 16.72925 
1 1 1  -12  -39    4 o   68.417   16.150   65.151   24.920   0.0000   0.0000   65.151   24.920  ?   ?    68.417   16.150 0.000000 16.14968 
1 1 1  -12  -39    5 o   35.441   11.932   15.496   11.469   20.558   13.476   2.1927   21.844   39.920   12.912   33.793   14.795 6.126740 19.63740 
1 1 1  -12  -39    6 o  105.310   7.9445  134.033   19.038  119.934   24.692  154.701   29.896   97.094   11.305  109.629   12.096 -12.53558 16.55657 
1 1 1  -12  -39    7 o   59.505   10.835   45.559   14.235   34.346   17.853   65.136   23.589   49.562   14.675   67.898   15.497 -18.33592 21.34328 
1 1 1  -12  -39    8 f   62.598   9.4538   49.305   13.144   49.627   17.624   48.901   19.732   60.479   13.092   58.867   14.674 1.612083 19.66502 
1 1 1  -12  -39    9 f   21.367   9.2728   0.0364   8.4205  -2.4327   12.140   2.3255   11.689   24.014   10.743   25.960   11.091 -1.945868 15.44117 
1 1 1  -12  -39   10 o   63.140   12.753   54.536   17.823   54.536   17.823   0.0000   0.0000   63.140   12.753  ?   ?  0.000000 12.75317 
1 1 1  -12  -39   12 o   24.779   9.9842   5.0756   8.7185  -8.5145   13.139   15.767   11.654   22.221   10.388   34.503   12.015 -12.28156 15.88336 
1 1 1  -12  -39   13 o   89.015   7.3460   97.864   14.857   92.040   23.669  101.651   19.085   80.217   13.339   88.615   9.5454 -8.398041 16.40293 
1 1 1  -12  -39   14 o   50.176   12.853   36.980   14.849   0.0000   0.0000   36.980   14.849  ?   ?    50.176   12.853 0.000000 12.85309 
1 1 1  -12  -39   16 o   42.276   10.886   25.548   10.614   11.978   17.043   34.145   13.565   32.136   13.546   47.768   12.311 -15.63234 18.30435 
1 1 1  -12  -39   17 o   23.040   9.4051   4.7130   7.8533  -1.0520   14.925   6.9202   9.2351   25.218   11.532   25.583   10.287 -0.3643970 15.45333 
1 1 1  -12  -39   18 o   20.995   9.6630  -3.0677   10.714   0.0000   0.0000  -3.0677   10.714  ?   ?    20.995   9.6630 0.000000 9.662952 
1 1 1  -12  -39   19 o   65.080   8.4481   57.109   12.307   66.034   20.190   51.832   15.524   61.555   14.541   57.627   12.135 3.927929 18.93956 
1 1 1  -12  -39   20 o   54.620   15.096   56.419   19.531   56.419   19.531   0.0000   0.0000   54.620   15.096  ?   ?  0.000000 15.09577 
1 1 1  -12  -39   21 f   33.456   13.667   20.835   16.598   20.835   16.598   0.0000   0.0000   33.456   13.667  ?   ?  0.000000 13.66689 
1 1 1  -12  -39   22 o   24.311   10.831   4.4339   12.206   4.4339   12.206   0.0000   0.0000   24.311   10.831  ?   ?  0.000000 10.83143 
1 1 1  -12  -38    1 o   90.178   10.783   99.315   21.851   0.0000   0.0000   99.315   21.851  ?   ?    90.178   10.783 0.000000 10.78335 
1 1 1  -12  -38    2 o   81.281   11.337   81.588   20.551   0.0000   0.0000   81.588   20.551  ?   ?    81.281   11.337 0.000000 11.33717 
1 1 1  -12  -38    3 o   68.874   9.7721   57.915   14.997   49.035   18.769   73.593   24.939   61.583   13.653   75.011   15.027 -13.42778 20.30335 
1 1 1  -12  -38    4 o   44.812   12.528   25.714   13.367   25.714   13.367   0.0000   0.0000   44.812   12.528  ?   ?  0.000000 12.52755 
1 1 1  -12  -38    5 o   45.558   16.866   24.964   23.362   0.0000   0.0000   24.964   23.362  ?   ?    45.558   16.866 0.000000 16.86558 
1 1 1  -12  -38    6 o   21.789   9.5495  -1.2605   9.1209  -4.6133   10.546   8.6928   18.170   21.783   9.8555   34.791   14.266 -13.00828 17.33924 
1 1 1  -12  -38    7 o   75.032   9.3283   68.991   15.700   64.350   19.792   76.867   25.783   70.574   12.700   75.377   15.441 -4.802795 19.99306 
1 1 1  -12  -38    8 o   46.689   10.391   27.770   10.835   32.984   15.492   22.777   15.160   49.731   13.322   41.895   13.706 7.836098 19.11345 
1 1 1  -12  -38    9 o   36.746   11.131   17.273   10.183   8.5688   14.487   25.773   14.316   31.959   12.873   43.972   13.171 -12.01216 18.41725 
1 1 1  -12  -38   10 o   20.187   8.8802  -1.1614   7.9537  -3.8470   10.166   3.0773   12.771   21.442   9.6912   27.500   11.665 -6.057678 15.16578 
1 1 1  -12  -38   11 o   36.264   13.348   16.029   14.598   16.029   14.598   0.0000   0.0000   36.264   13.348  ?   ?  0.000000 13.34848 
1 1 1  -12  -38   12 o   47.921   13.814   32.383   16.006   32.383   16.006   0.0000   0.0000   47.921   13.814  ?   ?  0.000000 13.81437 
1 1 1  -12  -38   13 o   58.377   8.6519   42.904   11.229   37.171   19.400   45.793   13.769   49.782   15.418   59.132   10.544 -9.350594 18.67892 
1 1 1  -12  -38   14 o   72.679   13.646   75.096   21.901   75.096   21.901   0.0000   0.0000   72.679   13.646  ?   ?  0.000000 13.64617 
1 1 1  -12  -38   15 o   26.071   10.167   6.8485   8.7664   9.6095   12.998   4.5448   11.873   30.407   12.212   26.744   11.292 3.662655 16.63248 
1 1 1  -12  -38   16 o   30.335   11.421   11.311   10.803   0.0000   0.0000   11.311   10.803  ?   ?    30.335   11.421 0.000000 11.42066 
1 1 1  -12  -38   17 o   53.655   12.658   42.473   15.315   0.0000   0.0000   42.473   15.315  ?   ?    53.655   12.658 0.000000 12.65761 
1 1 1  -12  -38   18 o   24.404   9.6183   6.1636   7.9167   7.8270   12.932   5.1666   10.012   28.361   11.867   25.103   10.469 3.257963 15.82491 
1 1 1  -12  -38   19 f   29.364   10.801   11.681   9.5551   10.020   15.707   12.656   12.039   30.157   12.870   30.583   11.918 -0.4266243 17.54034 
1 1 1  -12  -38   20 o   28.637   10.503   11.309   9.0236   38.918   16.104  -1.3270   10.894   47.738   13.885   21.832   9.9326 25.90617 17.07201 
1 1 1  -12  -38   21 o   30.280   10.958   13.636   9.7771   24.795   15.798   6.7092   12.447   37.050   13.840   26.352   11.355 10.69813 17.90149 
1 1 1  -12  -38   22 o   37.362   13.446   25.618   14.695   25.618   14.695   0.0000   0.0000   37.362   13.446  ?   ?  0.000000 13.44608 
1 1 1  -12  -38   23 o   34.513   13.218   22.051   14.623   22.051   14.623   0.0000   0.0000   34.513   13.218  ?   ?  0.000000 13.21835 
1 1 1  -12  -37    3 o   73.500   8.4395   64.421   13.963   52.622   19.585   76.615   19.911   64.369   13.694   79.113   11.299 -14.74332 17.75350 
1 1 1  -12  -37    4 o  136.801   11.324  227.151   35.196   0.0000   0.0000  227.151   35.196  ?   ?   136.801   11.324 0.000000 11.32433 
1 1 1  -12  -37    5 o   62.627   9.7590   47.778   13.554   47.688   16.277   47.983   24.482   61.728   11.934   59.997   17.018 1.731514 20.78538 
1 1 1  -12  -37    6 o   31.897   14.348  -6.3599   21.981   0.0000   0.0000  -6.3599   21.981  ?   ?    31.897   14.348 0.000000 14.34815 
1 1 1  -12  -37    7 o   57.921   9.3426   40.997   11.983   33.277   17.310   48.102   16.606   50.534   14.301   61.649   12.182 -11.11549 18.78641 
1 1 1  -12  -37    8 o   76.336   7.9846   69.758   13.766   77.420   19.895   62.719   19.068   78.865   11.329   70.381   12.264 8.484253 16.69573 
1 1 1  -12  -37    9 o   45.771   10.683   26.542   11.004   29.811   15.633   23.332   15.493   47.683   13.623   42.758   13.846 4.924782 19.42424 
1 1 1  -12  -37   10 f   61.491   9.5836   46.787   13.069   21.184   20.252   65.059   17.109   42.156   15.685   72.130   10.668 -29.97463 18.96879 
1 1 1  -12  -37   11 o   51.969   10.024   34.085   11.509   39.482   16.539   29.018   16.026   54.343   13.369   46.501   13.937 7.841137 19.31255 
1 1 1  -12  -37   12 o   83.334   11.713   89.409   21.760   89.409   21.760   0.0000   0.0000   83.334   11.713  ?   ?  0.000000 11.71317 
1 1 1  -12  -37   13 o   52.395   15.313   39.347   19.544   39.347   19.544   0.0000   0.0000   52.395   15.313  ?   ?  0.000000 15.31253 
1 1 1  -12  -37   14 o   62.914   14.438   55.963   20.382   55.963   20.382   0.0000   0.0000   62.914   14.438  ?   ?  0.000000 14.43828 
1 1 1  -12  -37   15 o   23.812   9.5910   4.3359   8.0419   0.9923   12.863   6.4816   10.304   26.074   11.386   27.214   10.893 -1.140467 15.75713 
1 1 1  -12  -37   16 o   51.060   12.866   36.989   15.052   0.0000   0.0000   36.989   15.052  ?   ?    51.060   12.866 0.000000 12.86621 
1 1 1  -12  -37   17 o   34.645   11.841   16.259   11.298   0.0000   0.0000   16.259   11.298  ?   ?    34.645   11.841 0.000000 11.84051 
1 1 1  -12  -37   18 o   65.832   8.2152   55.173   12.129   64.057   17.998   47.781   16.417   67.395   12.094   57.296   12.820 10.09905 17.62392 
1 1 1  -12  -37   19 o   69.617   7.9354   61.776   12.438   42.489   20.323   73.327   15.728   49.781   15.833   74.437   9.4282 -24.65669 18.42745 
1 1 1  -12  -37   20 o   51.028   9.9886   35.968   11.266   20.960   17.988   45.656   14.452   36.509   14.464   55.999   11.638 -19.49014 18.56469 
1 1 1  -12  -37   21 o   26.305   10.179   8.3755   8.7337   10.600   13.136   6.6130   11.692   29.444   12.108   26.558   11.209 2.885496 16.49957 
1 1 1  -12  -37   22 o   54.086   9.3842   40.745   11.214   43.427   16.491   38.438   15.294   50.330   13.856   47.739   13.419 2.591160 19.28891 
1 1 1  -12  -37   23 o   31.894   13.348   16.273   16.365   16.273   16.365   0.0000   0.0000   31.894   13.348  ?   ?  0.000000 13.34839 
1 1 1  -12  -37   24 o   22.234   10.502  -4.9408   14.050  -4.9408   14.050   0.0000   0.0000   22.234   10.502  ?   ?  0.000000 10.50217 
1 1 1  -12  -36    1 o   55.109   13.844   38.157   17.465   0.0000   0.0000   38.157   17.465  ?   ?    55.109   13.844 0.000000 13.84441 
1 1 1  -12  -36    4 o   62.886   9.0370   47.412   12.654   56.742   17.479   37.137   18.344   68.029   11.625   54.112   14.496 13.91690 18.58214 
1 1 1  -12  -36    5 o   28.851   11.606   5.2588   11.759   3.0469   13.666   11.564   23.074   29.248   12.216   40.077   16.209 -10.82871 20.29716 
1 1 1  -12  -36    6 o   51.910   10.004   33.011   11.473   29.954   16.383   35.952   16.073   48.680   13.959   53.295   13.220 -4.614689 19.22508 
1 1 1  -12  -36    7 o   43.906   13.760   23.889   15.403   0.0000   0.0000   23.889   15.403  ?   ?    43.906   13.760 0.000000 13.76019 
1 1 1  -12  -36    8 o  102.941   10.115  127.791   23.562   0.0000   0.0000  127.791   23.562  ?   ?   102.941   10.115 0.000000 10.11486 
1 1 1  -12  -36    9 o   88.637   7.6052   93.072   15.304   65.633   21.963  118.972   21.338   71.601   13.881   99.449   9.4736 -27.84818 16.80604 
1 1 1  -12  -36   10 o   41.595   11.151   21.807   10.849   43.779   18.499   10.288   13.395   57.925   14.072   33.015   12.649 24.91010 18.92172 
1 1 1  -12  -36   11 o   38.543   11.957   18.567   11.662   28.886   18.347   11.571   15.107   47.089   15.051   34.704   13.398 12.38488 20.15027 
1 1 1  -12  -36   12 o  103.625   11.670  134.706   27.240  134.706   27.240   0.0000   0.0000  103.625   11.670  ?   ?  0.000000 11.66960 
1 1 1  -12  -36   13 o  134.029   7.1339  213.736   21.840  231.896   33.430  200.213   28.848  136.505   10.770  127.534   9.9457 8.970779 14.65984 
1 1 1  -12  -36   14 o   32.245   13.547   6.2587   16.956   6.2587   16.956   0.0000   0.0000   32.245   13.547  ?   ?  0.000000 13.54708 
1 1 1  -12  -36   15 o   30.654   12.488   7.5420   13.811   0.0000   0.0000   7.5420   13.811  ?   ?    30.654   12.488 0.000000 12.48774 
1 1 1  -12  -36   16 o   32.306   11.547   12.596   10.817  -4.4297   16.515   25.387   14.314   26.999   12.262   42.922   13.236 -15.92247 18.04275 
1 1 1  -12  -36   17 o   17.443   8.2937  -9.6687   9.0444  -6.9680   14.341 -11.4522   11.654   24.050   11.109   19.890   9.4449 4.160299 14.58114 
1 1 1  -12  -36   18 f   83.216   9.8951   89.656   18.507   0.0000   0.0000   89.656   18.507  ?   ?    83.216   9.8951 0.000000 9.895088 
1 1 1  -12  -36   19 o   27.716   10.364   8.8870   8.8632   29.532   12.958  -9.2657   12.150   45.465   12.185   20.844   9.8216 24.62116 15.65079 
1 1 1  -12  -36   20 o   32.833   10.694   14.716   9.2336   15.453   13.686   14.101   12.509   33.856   12.831   32.694   12.294 1.161137 17.76976 
1 1 1  -12  -36   21 o   37.350   10.754   19.862   9.7046   3.1272   14.275   34.243   13.233   26.884   11.859   48.195   12.019 -21.31114 16.88421 
1 1 1  -12  -36   22 o   42.454   9.8475   25.215   9.3978   31.646   15.050   21.104   12.032   43.998   13.572   37.082   12.214 6.916065 18.25903 
1 1 1  -12  -36   23 o   21.629   9.0572   3.4492   7.5410 -20.2868   14.629   12.039   8.8004   19.358   9.5112   29.278   10.420 -9.920313 14.10844 
1 1 1  -12  -36   24 o   30.196   12.828   12.430   15.485   12.430   15.485   0.0000   0.0000   30.196   12.828  ?   ?  0.000000 12.82848 
1 1 1  -12  -36   25 o   17.349   8.4218 -12.0387   10.506 -12.0387   10.506   0.0000   0.0000   17.349   8.4218  ?   ?  0.000000 8.421751 
1 1 1  -12  -35    1 o  150.874   9.7828  268.307   33.653   0.0000   0.0000  268.307   33.653  ?   ?   150.874   9.7828 0.000000 9.782841 
1 1 1  -12  -35    2 o  141.906   9.8037  237.680   31.697   0.0000   0.0000  237.680   31.697  ?   ?   141.906   9.8037 0.000000 9.803732 
1 1 1  -12  -35    3 o   28.479   11.838   2.8979   12.744   2.8979   12.744   0.0000   0.0000   28.479   11.838  ?   ?  0.000000 11.83829 
1 1 1  -12  -35    4 o  127.746   10.310  193.846   29.936  193.846   29.936   0.0000   0.0000  127.746   10.310  ?   ?  0.000000 10.30984 
1 1 1  -12  -35    5 o   86.461   11.157   90.118   21.599   90.118   21.599   0.0000   0.0000   86.461   11.157  ?   ?  0.000000 11.15701 
1 1 1  -12  -35    6 o   90.768   6.9225   96.354   14.296  121.380   22.467   79.326   18.532  100.984   9.8289   81.344   10.159 19.64077 14.13522 
1 1 1  -12  -35    7 o  179.480   7.1923  375.940   29.532  409.090   43.209  346.878   40.457  185.592   10.195  170.744   10.385 14.84749 14.55287 
1 1 1  -12  -35    8 o  111.521   9.4468  147.846   23.924   0.0000   0.0000  147.846   23.924  ?   ?   111.521   9.4468 0.000000 9.446790 
1 1 1  -12  -35    9 o   85.995   10.819   89.648   20.857   0.0000   0.0000   89.648   20.857  ?   ?    85.995   10.819 0.000000 10.81865 
1 1 1  -12  -35   10 o   70.856   8.1499   59.803   12.997   78.956   18.389   40.686   18.373   80.773   10.155   56.265   14.235 24.50796 17.48644 
1 1 1  -12  -35   11 o   84.474   13.023   89.441   24.410   89.441   24.410   0.0000   0.0000   84.474   13.023  ?   ?  0.000000 13.02320 
1 1 1  -12  -35   12 o   47.766   11.486   28.851   12.422   36.923   19.141   22.977   16.327   53.023   15.050   43.039   14.231 9.983669 20.71286 
1 1 1  -12  -35   13 o  130.636   7.0664  201.482   21.083  230.142   32.381  180.391   27.778  137.407   10.356  121.797   10.038 15.60940 14.42219 
1 1 1  -12  -35   14 o   50.707   13.760   34.055   16.400   0.0000   0.0000   34.055   16.400  ?   ?    50.707   13.760 0.000000 13.76024 
1 1 1  -12  -35   15 o   34.873   14.068   10.507   17.330   10.507   17.330   0.0000   0.0000   34.873   14.068  ?   ?  0.000000 14.06751 
1 1 1  -12  -35   16 o   47.286   9.9344   28.496   10.426   23.190   16.041   32.378   13.719   41.887   14.111   49.405   12.189 -7.518002 18.64681 
1 1 1  -12  -35   17 o   41.093   11.622   22.412   11.436   46.432   17.704   5.2132   14.981   58.123   13.539   30.128   12.700 27.99471 18.56361 
1 1 1  -12  -35   18 o   22.119   9.8194  -1.5691   9.9406  -1.4839   15.467  -1.6290   12.976   27.212   12.154   25.070   11.169 2.142488 16.50605 
1 1 1  -12  -35   19 o   43.058   13.462   26.462   14.751   0.0000   0.0000   26.462   14.751  ?   ?    43.058   13.462 0.000000 13.46184 
1 1 1  -12  -35   20 o   24.148   9.5763   5.2150   7.8920   7.5966   12.864   3.7776   9.9939   29.188   11.990   24.876   10.423 4.311630 15.88658 
1 1 1  -12  -35   21 o   25.532   9.8859   6.8105   8.2427   3.5884   15.441   8.0945   9.7477   28.380   12.432   27.448   10.716 0.9328365 16.41311 
1 1 1  -12  -35   22 o   35.365   10.697   17.549   9.4088   30.100   16.663   11.674   11.400   43.266   14.379   30.451   11.669 12.81499 18.51805 
1 1 1  -12  -35   23 o   32.581   10.512   14.998   8.9347   3.6785   15.942   20.181   10.788   27.797   12.382   36.939   11.507 -9.142189 16.90322 
1 1 1  -12  -35   24 o   36.538   10.134   19.240   8.7852   11.708   14.084   24.037   11.240   30.269   12.501   39.660   11.618 -9.391653 17.06637 
1 1 1  -12  -35   25 o   31.251   13.088   14.015   15.750   14.015   15.750   0.0000   0.0000   31.251   13.088  ?   ?  0.000000 13.08828 
1 1 1  -12  -35   26 o   37.168   13.326   24.574   14.420   24.574   14.420   0.0000   0.0000   37.168   13.326  ?   ?  0.000000 13.32644 
1 1 1  -12  -34    1 o   53.534   12.057   35.155   14.440   0.0000   0.0000   35.155   14.440  ?   ?    53.534   12.057 0.000000 12.05709 
1 1 1  -12  -34    2 o   78.796   11.441   74.632   20.064   0.0000   0.0000   74.632   20.064  ?   ?    78.796   11.441 0.000000 11.44146 
1 1 1  -12  -34    3 o  138.871   7.0058  224.113   22.231  222.504   32.141  225.590   30.782  137.296   10.287  138.447   9.7613 -1.151428 14.18093 
1 1 1  -12  -34    4 o   52.666   13.379   34.399   16.182   34.399   16.182   0.0000   0.0000   52.666   13.379  ?   ?  0.000000 13.37854 
1 1 1  -12  -34    5 o  127.972   9.9445  193.449   28.945  193.449   28.945   0.0000   0.0000  127.972   9.9445  ?   ?  0.000000 9.944518 
1 1 1  -12  -34    6 o   17.848   7.8530  -1.5981   6.2227   5.0474   12.863  -3.6286   7.1101   29.867   12.094   17.982   8.1181 11.88474 14.56607 
1 1 1  -12  -34    7 o   78.502   6.9041   72.104   12.298   97.537   19.885   56.349   15.651   90.581   9.7284   68.419   10.297 22.16204 14.16596 
1 1 1  -12  -34    8 o  159.074   7.0879  294.892   25.782  274.696   37.526  312.949   35.483  151.850   10.852  162.806   9.5491 -10.95628 14.45489 
1 1 1  -12  -34    9 o  100.184   10.245  119.874   23.198   0.0000   0.0000  119.874   23.198  ?   ?   100.184   10.245 0.000000 10.24487 
1 1 1  -12  -34   11 o   67.201   8.6389   53.940   13.001   51.406   18.286   56.530   18.488   64.098   12.892   67.482   12.408 -3.384125 17.89319 
1 1 1  -12  -34   12 o   50.919   10.495   32.033   11.844   28.044   16.422   36.357   17.097   47.143   14.104   53.342   13.858 -6.199120 19.77256 
1 1 1  -12  -34   13 o   34.854   12.441   13.301   12.553   0.0000   0.0000   13.301   12.553  ?   ?    34.854   12.441 0.000000 12.44106 
1 1 1  -12  -34   14 o   81.405   8.2553   79.199   15.193   79.661   23.045   78.844   20.206   79.297   13.137   79.816   11.364 -0.5184479 17.36969 
1 1 1  -12  -34   15 o   60.432   9.9134   45.085   13.258   56.709   20.359   36.525   17.470   65.917   13.911   52.641   14.167 13.27598 19.85449 
1 1 1  -12  -34   16 o   47.408   15.478   29.881   19.339   29.881   19.339   0.0000   0.0000   47.408   15.478  ?   ?  0.000000 15.47800 
1 1 1  -12  -34   17 o   30.797   10.707   11.045   9.2515   10.561   14.263   11.397   12.156   33.105   12.951   32.515   12.141 0.5895538 17.75226 
1 1 1  -12  -34   18 o   43.076   10.850   24.188   10.707   29.639   17.923   21.164   13.352   46.246   14.886   40.071   12.843 6.174377 19.65998 
1 1 1  -12  -34   19 o   44.200   10.821   25.717   10.874   43.777   18.044   15.416   13.627   55.813   14.100   35.449   12.921 20.36308 19.12525 
1 1 1  -12  -34   20 f   48.323   13.734   33.380   15.929   0.0000   0.0000   33.380   15.929  ?   ?    48.323   13.734 0.000000 13.73378 
1 1 1  -12  -34   21 o   50.799   13.370   37.250   15.779   0.0000   0.0000   37.250   15.779  ?   ?    50.799   13.370 0.000000 13.37036 
1 1 1  -12  -34   22 o   76.044   8.1087   72.846   13.918   92.440   21.665   59.077   18.161   81.829   11.897   64.377   12.757 17.45226 17.44366 
1 1 1  -12  -34   23 o   23.977   9.5744   5.3145   7.9421   9.3118   13.153   3.0206   9.9637   29.768   12.164   24.036   10.254 5.731585 15.90902 
1 1 1  -12  -34   24 o   42.779   10.377   25.747   10.071   34.066   17.277   21.465   12.395   45.110   14.623   37.688   12.396 7.422062 19.17012 
1 1 1  -12  -34   25 o   28.345   10.288   10.753   8.6257   2.6552   15.741   14.228   10.312   26.953   12.132   31.498   11.272 -4.544903 16.56009 
1 1 1  -12  -34   26 o   23.985   11.095  -2.1526   14.380  -2.1526   14.380   0.0000   0.0000   23.985   11.095  ?   ?  0.000000 11.09454 
1 1 1  -12  -34   27 o   16.779   8.3185 -21.2755   12.099 -21.2755   12.099   0.0000   0.0000   16.779   8.3185  ?   ?  0.000000 8.318544 
1 1 1  -12  -33    1 o  106.296   7.9814  131.800   19.307   0.0000   0.0000  131.800   19.307  ?   ?   106.296   7.9814 0.000000 7.981446 
1 1 1  -12  -33    2 o  252.264   11.278  749.038   65.054   0.0000   0.0000  749.038   65.054  ?   ?   252.264   11.278 0.000000 11.27764 
1 1 1  -12  -33    3 o  176.822   9.3775  365.716   37.877   0.0000   0.0000  365.716   37.877  ?   ?   176.822   9.3775 0.000000 9.377542 
1 1 1  -12  -33    4 o  160.490   6.7269  298.523   24.694  362.498   37.437  249.245   32.856  176.019   9.3107  145.667   9.8980 30.35281 13.58899 
1 1 1  -12  -33    5 o  160.785   10.406  304.439   38.150  304.439   38.150   0.0000   0.0000  160.785   10.406  ?   ?  0.000000 10.40614 
1 1 1  -12  -33    6 o  190.626   10.723  428.637   46.672  428.637   46.672   0.0000   0.0000  190.626   10.723  ?   ?  0.000000 10.72331 
1 1 1  -12  -33    7 o  110.606   6.3737  142.033   16.093  171.978   24.653  119.799   21.243  121.033   8.9484  100.803   9.2974 20.23029 12.90410 
1 1 1  -12  -33    8 o   21.772   8.4363   3.5812   6.0059  -1.6873   13.026   5.0037   6.7682   26.391   11.492   23.991   9.0382 2.400076 14.62066 
1 1 1  -12  -33    9 o   46.405   13.507   26.486   15.233   26.486   15.233   0.0000   0.0000   46.405   13.507  ?   ?  0.000000 13.50650 
1 1 1  -12  -33   10 o   93.150   10.458  103.719   21.947   0.0000   0.0000  103.719   21.947  ?   ?    93.150   10.458 0.000000 10.45819 
1 1 1  -12  -33   11 o  121.213   9.8542  174.386   27.146   0.0000   0.0000  174.386   27.146  ?   ?   121.213   9.8542 0.000000 9.854248 
1 1 1  -12  -33   12 o  135.947   9.8962  219.568   30.631   0.0000   0.0000  219.568   30.631  ?   ?   135.947   9.8962 0.000000 9.896215 
1 1 1  -12  -33   13 o   63.983   8.3620   48.839   11.972   46.226   17.810   50.994   16.170   60.613   13.193   64.404   11.368 -3.790169 17.41477 
1 1 1  -12  -33   14 o   69.122   9.1841   57.478   14.193   58.156   21.721   56.972   18.750   67.386   14.491   67.501   12.579 -0.1154404 19.18964 
1 1 1  -12  -33   15 o   34.475   11.418   13.970   10.509   23.919   14.896   4.1097   14.829   43.691   13.507   30.581   12.746 13.11043 18.57112 
1 1 1  -12  -33   16 o   67.591   9.2169   55.470   13.910   41.447   21.197   66.074   18.434   55.747   15.843   72.866   11.409 -17.11902 19.52354 
1 1 1  -12  -33   17 o   44.708   15.206   25.463   18.630   25.463   18.630   0.0000   0.0000   44.708   15.206  ?   ?  0.000000 15.20620 
1 1 1  -12  -33   18 o   73.857   12.327   70.190   20.135   70.190   20.135   0.0000   0.0000   73.857   12.327  ?   ?  0.000000 12.32658 
1 1 1  -12  -33   19 o  120.935   7.1248  174.831   19.665  169.730   28.547  179.438   27.128  116.080   10.854  120.244   9.9298 -4.163574 14.71054 
1 1 1  -12  -33   20 o  119.828   7.1618  172.608   19.584  165.057   28.292  179.555   27.135  113.688   10.992  119.664   9.9826 -5.975929 14.84870 
1 1 1  -12  -33   22 o   45.862   13.764   30.486   15.622   0.0000   0.0000   30.486   15.622  ?   ?    45.862   13.764 0.000000 13.76404 
1 1 1  -12  -33   23 o  102.364   7.3797  129.271   17.201  140.586   26.026  120.494   22.922  102.136   11.304   95.264   10.680 6.872688 15.55124 
1 1 1  -12  -33   24 o   99.797   7.2496  123.626   16.472  159.516   25.860   99.120   21.369  109.091   10.469   84.970   11.246 24.12157 15.36450 
1 1 1  -12  -33   25 o   31.619   10.525   13.789   8.9268   10.466   15.898   15.319   10.788   31.093   13.094   32.974   11.555 -1.880638 17.46316 
1 1 1  -12  -33   26 o   27.507   10.669   9.2938   9.6133   41.909   15.496 -11.1106   12.257   51.599   13.084   19.778   9.4727 31.82080 16.15308 
1 1 1  -12  -33   27 o   30.570   13.014   11.834   15.994   11.834   15.994   0.0000   0.0000   30.570   13.014  ?   ?  0.000000 13.01449 
1 1 1  -12  -33   28 o   30.557   12.311   13.638   13.255   13.638   13.255   0.0000   0.0000   30.557   12.311  ?   ?  0.000000 12.31148 
1 1 1  -12  -32    1 o  169.903   7.6686  334.832   29.792   0.0000   0.0000  334.832   29.792  ?   ?   169.903   7.6686 0.000000 7.668574 
1 1 1  -12  -32    2 o  145.436   8.8443  246.613   29.348   0.0000   0.0000  246.613   29.348  ?   ?   145.436   8.8443 0.000000 8.844315 
1 1 1  -12  -32    3 f  170.690   9.2662  340.053   36.122   0.0000   0.0000  340.053   36.122  ?   ?   170.690   9.2662 0.000000 9.266206 
1 1 1  -12  -32    4 o  214.934   7.2760  535.331   35.799  656.422   52.879  432.871   48.641  237.027   9.7524  191.840   11.108 45.18654 14.78143 
1 1 1  -12  -32    5 o   69.277   6.8387   56.030   10.719   66.894   17.745   49.788   13.451   74.887   10.635   64.736   9.3329 10.15100 14.14936 
1 1 1  -12  -32    6 o   73.469   6.7562   62.944   11.252   60.230   18.482   64.543   14.183   70.633   11.833   74.041   8.5105 -3.408562 14.57526 
1 1 1  -12  -32    7 o  184.343   10.588  399.779   44.558  399.779   44.558   0.0000   0.0000  184.343   10.588  ?   ?  0.000000 10.58840 
1 1 1  -12  -32    8 o  228.748   11.268  617.674   58.905  617.674   58.905   0.0000   0.0000  228.748   11.268  ?   ?  0.000000 11.26768 
1 1 1  -12  -32    9 o   33.118   9.3690   13.168   7.4302   20.487   13.997   10.297   8.7674   41.594   13.129   30.673   10.432 10.92160 16.76856 
1 1 1  -12  -32   10 o  119.120   9.7197  167.415   26.312   0.0000   0.0000  167.415   26.312  ?   ?   119.120   9.7197 0.000000 9.719726 
1 1 1  -12  -32   11 o  161.635   9.5774  307.642   35.329   0.0000   0.0000  307.642   35.329  ?   ?   161.635   9.5774 0.000000 9.577393 
1 1 1  -12  -32   12 o   51.607   12.628   33.107   14.816   0.0000   0.0000   33.107   14.816  ?   ?    51.607   12.628 0.000000 12.62812 
1 1 1  -12  -32   13 o  128.107   6.8453  191.283   20.030  220.499   28.460  162.607   28.196  136.710   9.1333  116.693   10.657 20.01652 14.03562 
1 1 1  -12  -32   14 o   85.550   7.7596   86.186   15.053   71.321   21.243  101.175   21.332   76.080   12.622   91.865   10.307 -15.78482 16.29587 
1 1 1  -12  -32   15 o   38.934   12.159   18.355   12.038   31.153   18.611   9.1495   15.784   49.657   15.050   34.278   13.559 15.37902 20.25695 
1 1 1  -12  -32   16 o  117.655   7.4053  162.824   19.872  168.747   29.862  158.117   26.623  117.907   11.181  114.619   10.240 3.288551 15.16178 
1 1 1  -12  -32   17 o  107.248   7.3239  135.723   17.899  118.588   25.939  151.298   24.729   98.023   11.779  112.075   9.7211 -14.05241 15.27222 
1 1 1  -12  -32   18 o   31.761   13.448   3.7541   16.919   3.7541   16.919   0.0000   0.0000   31.761   13.448  ?   ?  0.000000 13.44782 
1 1 1  -12  -32   19 o  110.083   11.494  151.670   28.579  151.670   28.579   0.0000   0.0000  110.083   11.494  ?   ?  0.000000 11.49398 
1 1 1  -12  -32   20 o   25.475   10.296   4.4677   9.3031  -7.2265   16.501   9.9171   11.264   26.486   12.117   30.916   11.657 -4.429558 16.81359 
1 1 1  -12  -32   21 o   65.530   9.1512   53.496   13.373   52.240   20.292   54.459   17.781   61.155   14.664   64.002   12.567 -2.846867 19.31241 
1 1 1  -12  -32   22 o   24.935   11.058  -1.2304   12.573   0.0000   0.0000  -1.2304   12.573  ?   ?    24.935   11.058 0.000000 11.05775 
1 1 1  -12  -32   23 o   52.717   13.472   39.613   16.340   0.0000   0.0000   39.613   16.340  ?   ?    52.717   13.472 0.000000 13.47224 
1 1 1  -12  -32   24 o   20.303   9.0436  -1.4646   8.5046   13.731   14.837  -8.9002   10.379   33.736   13.206   19.183   9.0506 14.55334 16.00995 
1 1 1  -12  -32   25 o   35.083   10.708   16.938   9.4000   24.238   13.888   10.767   12.770   40.441   13.110   30.693   12.178 9.748074 17.89393 
1 1 1  -12  -32   26 f   78.697   7.9632   79.084   14.169   83.680   21.765   75.703   18.666   74.955   13.145   73.204   11.502 1.750923 17.46684 
1 1 1  -12  -32   27 o   23.929   9.5190   5.8537   7.8211   7.4270   12.689   4.8897   9.9322   27.736   11.690   24.675   10.368 3.060471 15.62496 
1 1 1  -12  -32   28 o   81.555   13.402  105.488   24.186  105.488   24.186   0.0000   0.0000   81.555   13.402  ?   ?  0.000000 13.40161 
1 1 1  -12  -32   29 o   34.542   13.703   20.206   16.166   20.206   16.166   0.0000   0.0000   34.542   13.703  ?   ?  0.000000 13.70330 
1 1 1  -12  -31    1 o  108.985   8.4046  138.354   20.836   0.0000   0.0000  138.354   20.836  ?   ?   108.985   8.4046 0.000000 8.404580 
1 1 1  -12  -31    2 o   38.937   9.0112   18.286   7.8842   0.0000   0.0000   18.286   7.8842  ?   ?    38.937   9.0112 0.000000 9.011213 
1 1 1  -12  -31    3 f  230.821   10.469  622.418   55.251   0.0000   0.0000  622.418   55.251  ?   ?   230.821   10.469 0.000000 10.46874 
1 1 1  -12  -31    4 o  117.670   6.3131  160.191   16.967  195.618   25.796  133.178   22.525  129.549   8.7372  106.651   9.3063 22.89801 12.76503 
1 1 1  -12  -31    5 o  131.546   6.4943  200.244   19.524  231.874   29.884  176.688   25.789  140.904   9.3036  122.942   9.2173 17.96207 13.09637 
1 1 1  -12  -31    6 o   47.683   8.0061   27.050   8.4417   36.874   14.836   22.346   10.266   54.988   12.098   42.899   10.520 12.08966 16.03241 
1 1 1  -12  -31    7 o  131.859   10.094  204.174   30.279  204.174   30.279   0.0000   0.0000  131.859   10.094  ?   ?  0.000000 10.09359 
1 1 1  -12  -31    8 f  103.947   10.291  127.539   24.200  127.539   24.200   0.0000   0.0000  103.947   10.291  ?   ?  0.000000 10.29070 
1 1 1  -12  -31    9 o  222.737   7.4385  575.646   37.929  693.588   56.037  475.933   51.525  243.310   10.068  200.931   11.231 42.37959 15.08307 
1 1 1  -12  -31   10 o   93.526   8.5419  102.616   18.112   0.0000   0.0000  102.616   18.112  ?   ?    93.526   8.5419 0.000000 8.541880 
1 1 1  -12  -31   11 o   53.282   9.6120   34.178   11.309   54.228   15.567   11.772   16.456   67.223   10.440   36.727   14.033 30.49636 17.49072 
1 1 1  -12  -31   12 o   84.566   7.5711   83.746   14.522   92.014   20.569   75.527   20.507   87.886   10.411   79.122   11.655 8.763298 15.62768 
1 1 1  -12  -31   13 o  106.005   10.115  133.345   24.282   0.0000   0.0000  133.345   24.282  ?   ?   106.005   10.115 0.000000 10.11464 
1 1 1  -12  -31   14 o   80.083   7.5685   75.338   13.730   70.855   18.806   80.454   20.092   76.612   11.025   81.730   11.003 -5.117798 15.57584 
1 1 1  -12  -31   15 o  144.991   6.9697  245.061   23.098  277.444   33.364  215.254   32.009  153.197   9.5476  134.449   10.468 18.74782 14.16797 
1 1 1  -12  -31   16 o  133.516   6.9244  208.191   21.122  222.762   31.441  196.207   28.514  136.721   10.103  128.439   9.7572 8.283005 14.04532 
1 1 1  -12  -31   17 o  321.306   9.2979  1223.71   68.414  1321.28   99.145  1135.02   94.525  328.454   13.194  303.772   13.608 24.68198 18.95449 
1 1 1  -12  -31   18 o  236.918   8.0437  662.342   43.624  643.028   63.639  679.463   59.916  229.278   12.151  236.974   11.060 -7.696106 16.43055 
1 1 1  -12  -31   19 o   49.664   15.379   32.261   19.303   32.261   19.303   0.0000   0.0000   49.664   15.379  ?   ?  0.000000 15.37916 
1 1 1  -12  -31   20 o   52.683   15.336   37.443   19.639   37.443   19.639   0.0000   0.0000   52.683   15.336  ?   ?  0.000000 15.33609 
1 1 1  -12  -31   21 o   32.242   11.212   12.204   10.145   15.857   17.303   10.291   12.523   37.802   14.403   31.983   12.237 5.819372 18.89934 
1 1 1  -12  -31   22 o   33.082   13.571   8.7693   16.452   8.7693   16.452   0.0000   0.0000   33.082   13.571  ?   ?  0.000000 13.57118 
1 1 1  -12  -31   23 o   24.341   10.926  -2.8674   12.673   0.0000   0.0000  -2.8674   12.673  ?   ?    24.341   10.926 0.000000 10.92638 
1 1 1  -12  -31   24 o   41.753   12.576   24.165   13.025   0.0000   0.0000   24.165   13.025  ?   ?    41.753   12.576 0.000000 12.57649 
1 1 1  -12  -31   25 o   35.154   11.431   16.691   10.553   30.498   16.130   6.3551   13.955   45.310   14.063   29.214   12.283 16.09535 18.67180 
1 1 1  -12  -31   26 f   28.007   10.426   9.2985   8.9517   3.6098   13.148   14.214   12.222   26.916   11.634   32.916   12.196 -5.999792 16.85545 
1 1 1  -12  -31   27 o   67.278   8.6698   58.913   13.061   61.745   20.307   56.915   17.057   62.666   14.433   62.527   12.338 0.1391792 18.98816 
1 1 1  -12  -31   28 o   19.612   8.8899  -2.0718   8.6289  -9.0279   14.454   1.7799   10.756   22.320   10.575   23.542   10.342 -1.222387 14.79208 
1 1 1  -12  -31   29 o   74.215   12.298   83.553   20.190   83.553   20.190   0.0000   0.0000   74.215   12.298  ?   ?  0.000000 12.29751 
1 1 1  -12  -31   30 o   37.219   13.219   23.531   14.156   23.531   14.156   0.0000   0.0000   37.219   13.219  ?   ?  0.000000 13.21945 
1 1 1  -12  -30    1 o   30.307   9.6409   10.458   7.5351   0.0000   0.0000   10.458   7.5351  ?   ?    30.307   9.6409 0.000000 9.640885 
1 1 1  -12  -30    2 o  105.470   8.5675  129.541   20.537   0.0000   0.0000  129.541   20.537  ?   ?   105.470   8.5675 0.000000 8.567459 
1 1 1  -12  -30    3 f   50.419   10.078   30.552   11.241   0.0000   0.0000   30.552   11.241  ?   ?    50.419   10.078 0.000000 10.07773 
1 1 1  -12  -30    4 o  108.374   8.5047  136.805   20.960   0.0000   0.0000  136.805   20.960  ?   ?   108.374   8.5047 0.000000 8.504745 
1 1 1  -12  -30    5 f  112.475   8.4649  147.350   21.666   0.0000   0.0000  147.350   21.666  ?   ?   112.475   8.4649 0.000000 8.464863 
1 1 1  -12  -30    6 o   59.979   12.381   43.685   16.459   43.685   16.459   0.0000   0.0000   59.979   12.381  ?   ?  0.000000 12.38077 
1 1 1  -12  -30    7 o  323.038   8.9811  1212.79   66.445  1467.88   96.447  982.350   91.669  353.590   11.915  287.914   13.930 65.67624 18.33096 
1 1 1  -12  -30    8 o  123.787   6.4563  177.365   18.258  236.483   28.376  135.598   23.851  142.450   8.7313  107.462   9.7890 34.98740 13.11714 
1 1 1  -12  -30   10 o  255.184   11.789  767.684   68.776  767.684   68.776   0.0000   0.0000  255.184   11.789  ?   ?  0.000000 11.78851 
1 1 1  -12  -30   11 o   66.590   6.9930   51.870   10.516   74.138   18.141   40.600   12.906   78.978   10.262   58.151   10.044 20.82711 14.35959 
1 1 1  -12  -30   12 o  128.373   6.9892  191.393   20.491  180.406   29.550  201.569   28.438  123.597   10.530  131.028   9.5327 -7.431648 14.20364 
1 1 1  -12  -30   13 o   40.174   11.029   19.617   10.465   30.484   14.230   6.8155   15.444   49.746   12.496   33.125   13.309 16.62164 18.25603 
1 1 1  -12  -30   14 o   71.376   12.107   61.982   19.103   0.0000   0.0000   61.982   19.103  ?   ?    71.376   12.107 0.000000 12.10683 
1 1 1  -12  -30   15 o  181.790   7.2117  384.688   29.995  395.953   43.415  374.401   41.489  182.945   10.395  177.979   10.211 4.966583 14.57123 
1 1 1  -12  -30   16 o  162.608   6.8837  307.770   25.602  331.724   37.193  286.197   35.296  167.577   9.7232  155.504   9.9535 12.07297 13.91452 
1 1 1  -12  -30   17 o  110.684   7.5506  143.600   19.044  157.875   28.714  132.388   25.446  114.677   11.059  105.082   10.713 9.595161 15.39717 
1 1 1  -12  -30   18 o  120.593   7.4246  170.663   20.426  194.991   30.668  151.268   27.383  127.446   10.593  112.057   10.793 15.38866 15.12268 
1 1 1  -12  -30   19 o   27.586   10.611   6.4925   9.4501   8.7368   14.642   4.8903   12.372   33.100   13.070   29.019   11.820 4.081554 17.62209 
1 1 1  -12  -30   20 o   69.724   12.701   61.554   19.554   61.554   19.554   0.0000   0.0000   69.724   12.701  ?   ?  0.000000 12.70136 
1 1 1  -12  -30   21 o   38.275   13.739   17.026   15.331   17.026   15.331   0.0000   0.0000   38.275   13.739  ?   ?  0.000000 13.73882 
1 1 1  -12  -30   22 o   30.487   11.038   10.220   9.9219   20.628   16.896   4.7424   12.258   40.722   14.444   28.294   11.672 12.42817 18.57060 
1 1 1  -12  -30   23 o   33.676   11.605   13.796   10.859   23.361   16.734   6.8388   14.273   42.062   14.410   30.744   12.629 11.31813 19.16075 
1 1 1  -12  -30   24 o   21.879   9.8207  -2.8659   10.236   0.0000   0.0000  -2.8659   10.236  ?   ?    21.879   9.8207 0.000000 9.820673 
1 1 1  -12  -30   25 o   21.332   9.9567  -8.3321   11.991   0.0000   0.0000  -8.3321   11.991  ?   ?    21.332   9.9567 0.000000 9.956673 
1 1 1  -12  -30   26 o   36.076   10.470   17.476   9.1659   24.412   14.014   12.291   12.117   41.283   13.149   31.965   12.082 9.317289 17.85726 
1 1 1  -12  -30   27 o   71.655   8.2326   65.139   13.278   70.209   20.781   61.642   17.261   69.140   13.596   66.586   11.737 2.553589 17.96081 
1 1 1  -12  -30   28 o   16.047   7.5908  -6.8585   7.3905   12.579   13.935 -14.4652   8.7176   31.776   12.684   15.195   7.4406 16.58058 14.70573 
1 1 1  -12  -30   29 o   38.312   13.353   23.414   14.394   23.414   14.394   0.0000   0.0000   38.312   13.353  ?   ?  0.000000 13.35270 
1 1 1  -12  -30   30 o   66.100   14.070   71.331   20.666   71.331   20.666   0.0000   0.0000   66.100   14.070  ?   ?  0.000000 14.07034 
1 1 1  -12  -30   31 o   21.011   10.068 -10.4278   13.885 -10.4278   13.885   0.0000   0.0000   21.011   10.068  ?   ?  0.000000 10.06805 
1 1 1  -12  -29    1 o  123.019   6.8184  174.839   19.154   0.0000   0.0000  174.839   19.154  ?   ?   123.019   6.8184 0.000000 6.818394 
1 1 1  -12  -29    2 o   86.794   7.0412   87.376   13.890   0.0000   0.0000   87.376   13.890  ?   ?    86.794   7.0412 0.000000 7.041244 
1 1 1  -12  -29    3 o  181.633   9.4162  382.978   39.074   0.0000   0.0000  382.978   39.074  ?   ?   181.633   9.4162 0.000000 9.416206 
1 1 1  -12  -29    4 o  261.531   11.191  797.230   66.937   0.0000   0.0000  797.230   66.937  ?   ?   261.531   11.191 0.000000 11.19050 
1 1 1  -12  -29    5 o  153.762   9.9181  275.478   34.774  275.478   34.774   0.0000   0.0000  153.762   9.9181  ?   ?  0.000000 9.918133 
1 1 1  -12  -29    6 o  232.846   7.5910  626.891   40.466  674.473   59.157  585.049   55.474  240.492   10.757  223.920   10.839 16.57137 15.27110 
1 1 1  -12  -29    7 o  242.166   7.6398  678.420   42.359  824.396   62.133  551.655   57.901  266.037   10.207  216.992   11.683 49.04417 15.51333 
1 1 1  -12  -29    8 o  248.816   10.874  723.598   61.873   0.0000   0.0000  723.598   61.873  ?   ?   248.816   10.874 0.000000 10.87363 
1 1 1  -12  -29    9 o  213.328   7.3134  526.699   35.713  610.285   52.791  456.173   48.492  228.675   10.095  197.398   10.757 31.27724 14.75191 
1 1 1  -12  -29   10 f   80.504   10.279   76.766   18.537   76.766   18.537   0.0000   0.0000   80.504   10.279  ?   ?  0.000000 10.27873 
1 1 1  -12  -29   11 o  114.343   10.143  153.759   26.311  153.759   26.311   0.0000   0.0000  114.343   10.143  ?   ?  0.000000 10.14277 
1 1 1  -12  -29   12 o   49.773   7.9683   29.429   8.7853   30.295   15.205   28.995   10.764   49.711   13.144   48.994   9.9242 0.7162666 16.46961 
1 1 1  -12  -29   13 o   72.862   7.7068   62.236   12.678   60.631   18.782   63.580   17.183   70.821   11.997   72.958   10.582 -2.137939 15.99683 
1 1 1  -12  -29   14 o   62.922   8.4526   46.863   11.884   40.858   15.928   54.403   17.849   57.718   12.408   66.910   12.081 -9.191994 17.31745 
1 1 1  -12  -29   15 o  174.864   9.9609  359.678   39.765   0.0000   0.0000  359.678   39.765  ?   ?   174.864   9.9609 0.000000 9.960896 
1 1 1  -12  -29   16 o  113.942   6.7199  151.033   17.475  163.794   25.305  139.400   24.161  117.851   9.4456  108.541   9.8159 9.310143 13.62243 
1 1 1  -12  -29   17 o   70.262   8.5414   58.526   13.476   41.315   18.885   76.379   19.234   57.326   14.393   79.693   10.806 -22.36626 17.99836 
1 1 1  -12  -29   18 o   82.125   12.991   82.927   23.645   82.927   23.645   0.0000   0.0000   82.125   12.991  ?   ?  0.000000 12.99075 
1 1 1  -12  -29   19 o  155.930   7.0655  284.149   25.191  297.153   36.607  272.453   34.718  157.867   10.169  151.193   10.074 6.673553 14.31462 
1 1 1  -12  -29   20 o  167.978   7.0657  330.493   27.148  343.231   40.004  319.618   36.962  169.135   10.367  163.511   9.9071 5.623703 14.33982 
1 1 1  -12  -29   22 o  127.220   11.005  199.378   31.781  199.378   31.781   0.0000   0.0000  127.220   11.005  ?   ?  0.000000 11.00527 
1 1 1  -12  -29   23 o   43.271   11.612   24.244   11.758   38.359   18.245   14.217   15.377   53.169   14.549   36.106   13.619 17.06228 19.92827 
1 1 1  -12  -29   24 o   44.298   10.204   25.176   10.149   17.520   15.464   30.968   13.450   37.912   13.773   48.350   12.151 -10.43845 18.36683 
1 1 1  -12  -29   25 o   28.668   12.001   4.9139   13.235   0.0000   0.0000   4.9139   13.235  ?   ?    28.668   12.001 0.000000 12.00149 
1 1 1  -12  -29   26 o   59.257   11.638   47.108   15.245   0.0000   0.0000   47.108   15.245  ?   ?    59.257   11.638 0.000000 11.63790 
1 1 1  -12  -29   27 o   43.109   11.211   25.464   11.182   29.543   17.215   22.488   14.706   44.415   14.609   39.748   13.510 4.666668 19.89894 
1 1 1  -12  -29   28 o   27.478   10.546   8.4343   9.3208  -5.1725   15.335   16.406   11.738   24.921   11.503   34.524   12.056 -9.602287 16.66324 
1 1 1  -12  -29   29 o   32.711   10.091   14.713   8.3192   13.135   12.988   15.811   10.833   31.842   12.387   33.529   11.590 -1.686697 16.96353 
1 1 1  -12  -29   30 o   31.494   10.842   13.952   9.4766   3.2021   15.368   20.548   12.038   27.230   12.141   36.767   12.221 -9.536861 17.22723 
1 1 1  -12  -29   32 o   23.868   11.016  -1.6533   14.064  -1.6533   14.064   0.0000   0.0000   23.868   11.016  ?   ?  0.000000 11.01626 
1 1 1  -12  -28    1 o  152.090   6.8295  266.771   23.751   0.0000   0.0000  266.771   23.751  ?   ?   152.090   6.8295 0.000000 6.829480 
1 1 1  -12  -28    2 o  253.535   8.1606  742.095   47.369   0.0000   0.0000  742.095   47.369  ?   ?   253.535   8.1606 0.000000 8.160645 
1 1 1  -12  -28    3 o  204.231   7.4971  481.319   35.041   0.0000   0.0000  481.319   35.041  ?   ?   204.231   7.4971 0.000000 7.497074 
1 1 1  -12  -28    5 o  251.396   10.933  734.999   62.860   0.0000   0.0000  734.999   62.860  ?   ?   251.396   10.933 0.000000 10.93339 
1 1 1  -12  -28    6 o  168.111   6.7962  326.167   26.138  366.674   38.969  293.041   35.240  177.673   9.6031  158.750   9.7301 18.92375 13.67094 
1 1 1  -12  -28    7 o  218.158   10.216  553.636   50.950   0.0000   0.0000  553.636   50.950  ?   ?   218.158   10.216 0.000000 10.21594 
1 1 1  -12  -28    8 o  173.082   6.8452  346.003   27.107  375.741   40.544  321.966   36.452  179.655   9.8825  166.337   9.6002 13.31818 13.77780 
1 1 1  -12  -28    9 o  230.969   7.5435  616.961   39.888  716.551   58.664  531.328   54.398  247.982   10.342  213.179   11.170 34.80211 15.22270 
1 1 1  -12  -28   10 o   11.986   5.8131  -8.4299   4.9744   10.517   11.147 -13.1413   5.5586   32.549   11.711   11.395   5.6475 21.15348 13.00176 
1 1 1  -12  -28   11 o  172.719   10.189  348.750   40.162  348.750   40.162   0.0000   0.0000  172.719   10.189  ?   ?  0.000000 10.18863 
1 1 1  -12  -28   12 o  197.477   10.589  456.746   47.760  456.746   47.760   0.0000   0.0000  197.477   10.589  ?   ?  0.000000 10.58858 
1 1 1  -12  -28   13 o   99.677   6.3855  115.185   14.514  147.457   22.204   91.105   19.179  112.332   8.6897   87.905   9.6773 24.42702 13.00622 
1 1 1  -12  -28   14 o  106.275   9.9721  133.017   24.011   0.0000   0.0000  133.017   24.011  ?   ?   106.275   9.9721 0.000000 9.972070 
1 1 1  -12  -28   15 o   60.174   9.1312   43.117   12.201   37.335   17.025   49.221   17.494   54.984   13.587   63.510   12.461 -8.525688 18.43570 
1 1 1  -12  -28   16 o   67.286   12.385   55.195   18.401   0.0000   0.0000   55.195   18.401  ?   ?    67.286   12.385 0.000000 12.38546 
1 1 1  -12  -28   17 o   78.306   7.8615   72.031   13.922   87.695   19.605   56.098   19.772   85.838   10.160   67.472   13.256 18.36584 16.70155 
1 1 1  -12  -28   18 f   73.542   8.1869   63.842   13.569   53.048   18.947   75.205   19.440   65.504   13.076   79.033   11.030 -13.52913 17.10650 
1 1 1  -12  -28   19 o   99.103   7.3919  114.992   16.672  117.464   24.069  112.711   23.117   99.027   10.776   97.064   10.559 1.962570 15.08680 
1 1 1  -12  -28   20 o  145.097   7.0738  246.006   23.459  245.221   34.126  246.709   32.300  143.264   10.463  144.035   9.8413 -0.7713776 14.36401 
1 1 1  -12  -28   21 f   93.964   7.4842  104.049   15.988  115.519   25.319   96.442   20.620   97.272   11.581   89.382   10.248 7.890953 15.46472 
1 1 1  -12  -28   22 o   99.987   11.753  123.322   26.426  123.322   26.426   0.0000   0.0000   99.987   11.753  ?   ?  0.000000 11.75322 
1 1 1  -12  -28   23 o   54.502   15.031   39.689   19.388   39.689   19.388   0.0000   0.0000   54.502   15.031  ?   ?  0.000000 15.03148 
1 1 1  -12  -28   24 o   62.023   8.4702   46.946   11.729   37.901   17.643   54.109   15.701   53.005   14.224   65.487   10.837 -12.48195 17.88240 
1 1 1  -12  -28   25 o   83.771   7.9348   85.057   15.056   85.747   22.582   84.505   20.202   80.995   12.569   81.470   11.105 -0.4752121 16.77267 
1 1 1  -12  -28   26 o  108.402   10.103  148.391   24.818   0.0000   0.0000  148.391   24.818  ?   ?   108.402   10.103 0.000000 10.10303 
1 1 1  -12  -28   27 o   82.348   10.176   87.256   18.802   0.0000   0.0000   87.256   18.802  ?   ?    82.348   10.176 0.000000 10.17628 
1 1 1  -12  -28   28 o   24.103   11.092  -5.6165   14.114  -5.6165   14.114   0.0000   0.0000   24.103   11.092  ?   ?  0.000000 11.09247 
1 1 1  -12  -28   29 o   53.214   9.1249   37.035   10.731   36.315   15.839   37.647   14.590   49.024   13.611   50.907   12.576 -1.883186 18.53196 
1 1 1  -12  -28   30 o   43.283   12.902   28.624   13.762   0.0000   0.0000   28.624   13.762  ?   ?    43.283   12.902 0.000000 12.90176 
1 1 1  -12  -28   31 o   20.284   8.7346   1.4270   7.3568  -9.1080   14.089   5.3765   8.6263   22.023   10.436   24.149   9.8574 -2.125793 14.35576 
1 1 1  -12  -28   32 o   19.527   9.4536 -14.1572   13.006 -14.1572   13.006   0.0000   0.0000   19.527   9.4536  ?   ?  0.000000 9.453578 
1 1 1  -12  -28   33 o   27.268   12.065   6.0882   14.884   6.0882   14.884   0.0000   0.0000   27.268   12.065  ?   ?  0.000000 12.06475 
1 1 1  -12  -27    1 o  232.766   7.7767  624.596   41.439   0.0000   0.0000  624.596   41.439  ?   ?   232.766   7.7767 0.000000 7.776736 
1 1 1  -12  -27    2 o  267.215   8.2741  823.697   50.624   0.0000   0.0000  823.697   50.624  ?   ?   267.215   8.2741 0.000000 8.274066 
1 1 1  -12  -27    3 o  189.342   11.446  416.864   49.451   0.0000   0.0000  416.864   49.451  ?   ?   189.342   11.446 0.000000 11.44610 
1 1 1  -12  -27    4 o  158.721   9.0132  291.714   32.660   0.0000   0.0000  291.714   32.660  ?   ?   158.721   9.0132 0.000000 9.013161 
1 1 1  -12  -27    5 o  149.949   8.9837  260.536   30.740   0.0000   0.0000  260.536   30.740  ?   ?   149.949   8.9837 0.000000 8.983730 
1 1 1  -12  -27    6 o  144.044   8.9134  240.543   29.289   0.0000   0.0000  240.543   29.289  ?   ?   144.044   8.9134 0.000000 8.913448 
1 1 1  -12  -27    7 o  239.458   7.6934  661.913   42.178  681.229   61.555  644.818   57.908  242.008   11.125  235.551   10.752 6.456360 15.47183 
1 1 1  -12  -27    8 o  204.285   7.2063  481.697   33.695  484.072   49.404  479.630   46.074  203.968   10.602  203.216   9.9201 0.7520294 14.51948 
1 1 1  -12  -27    9 o   40.337   10.801   19.563   10.186   0.0000   0.0000   19.563   10.186  ?   ?    40.337   10.801 0.000000 10.80060 
1 1 1  -12  -27   10 o  248.794   7.8464  715.857   44.696  772.325   65.321  666.145   61.289  257.299   11.100  238.878   11.223 18.42097 15.78558 
1 1 1  -12  -27   11 o   76.385   6.8250   67.842   11.825   93.369   19.038   51.807   15.089   89.216   9.4523   65.986   10.312 23.22926 13.98896 
1 1 1  -12  -27   12 o   92.055   10.467   99.939   21.697   99.939   21.697   0.0000   0.0000   92.055   10.467  ?   ?  0.000000 10.46699 
1 1 1  -12  -27   13 o   69.187   11.734   57.536   17.947   57.536   17.947   0.0000   0.0000   69.187   11.734  ?   ?  0.000000 11.73386 
1 1 1  -12  -27   14 o  103.433   6.4156  123.971   15.137  149.705   23.901  106.735   19.560  113.070   9.3032   95.410   9.0512 17.65936 12.97974 
1 1 1  -12  -27   15 o  188.180   7.1108  410.264   30.620  417.271   44.404  403.911   42.281  188.687   10.305  185.766   9.9648 2.920807 14.33475 
1 1 1  -12  -27   16 o  185.517   7.2284  399.151   30.683  378.484   44.380  418.074   42.467  179.335   10.846  188.940   9.8385 -9.604874 14.64321 
1 1 1  -12  -27   17 o  108.534   9.3783  138.538   23.105   0.0000   0.0000  138.538   23.105  ?   ?   108.534   9.3783 0.000000 9.378317 
1 1 1  -12  -27   18 o  109.768   10.124  142.574   25.190   0.0000   0.0000  142.574   25.190  ?   ?   109.768   10.124 0.000000 10.12431 
1 1 1  -12  -27   19 o  113.851   7.1135  151.105   18.473  152.333   26.497  149.943   25.769  113.284   10.316  112.464   10.103 0.8204041 14.43890 
1 1 1  -12  -27   20 o   82.303   7.8901   79.718   14.705   89.343   23.505   73.528   18.848   85.675   12.322   78.123   10.814 7.551865 16.39402 
1 1 1  -12  -27   21 f  109.817   7.4741  141.447   18.704  139.476   28.032  143.029   25.111  107.377   11.570  109.411   10.127 -2.034210 15.37585 
1 1 1  -12  -27   22 f  156.255   7.1889  286.090   25.682  313.556   38.013  263.026   34.834  161.776   10.303  148.106   10.324 13.66983 14.58605 
1 1 1  -12  -27   23 o   32.390   12.823   8.3808   14.129   8.3808   14.129   0.0000   0.0000   32.390   12.823  ?   ?  0.000000 12.82344 
1 1 1  -12  -27   24 o   89.654   12.196  101.211   24.416  101.211   24.416   0.0000   0.0000   89.654   12.196  ?   ?  0.000000 12.19554 
1 1 1  -12  -27   25 o   46.906   11.174   28.323   11.844   19.699   18.428   34.393   15.459   40.595   14.988   50.921   13.152 -10.32640 19.94003 
1 1 1  -12  -27   26 o   83.342   7.9605   84.279   15.025   87.380   22.543   81.800   20.153   81.842   12.404   79.946   11.312 1.896187 16.78726 
1 1 1  -12  -27   28 o   90.494   9.8436  104.608   20.092   0.0000   0.0000  104.608   20.092  ?   ?    90.494   9.8436 0.000000 9.843556 
1 1 1  -12  -27   29 o   43.150   12.399   26.426   12.913   0.0000   0.0000   26.426   12.913  ?   ?    43.150   12.399 0.000000 12.39870 
1 1 1  -12  -27   30 o   36.308   10.607   18.201   9.3797   6.7699   13.575   28.647   12.976   28.735   12.100   44.376   12.319 -15.64155 17.26752 
1 1 1  -12  -27   31 o   22.146   9.3354   2.8617   8.0946   12.177   11.844  -5.3025   11.088   30.794   11.870   20.889   9.6902 9.905300 15.32298 
1 1 1  -12  -27   32 o   25.165   10.981   3.2294   11.943   3.2294   11.943   0.0000   0.0000   25.165   10.981  ?   ?  0.000000 10.98060 
1 1 1  -12  -27   33 o   16.700   8.1200 -13.1339   9.8736 -13.1339   9.8736   0.0000   0.0000   16.700   8.1200  ?   ?  0.000000 8.120022 
1 1 1  -12  -27   34 o   26.153   11.231   6.6773   12.099   6.6773   12.099   0.0000   0.0000   26.153   11.231  ?   ?  0.000000 11.23092 
1 1 1  -12  -26    1 o  263.840   12.491  807.669   75.336   0.0000   0.0000  807.669   75.336  ?   ?   263.840   12.491 0.000000 12.49099 
1 1 1  -12  -26    2 o  104.014   11.243  126.481   26.384   0.0000   0.0000  126.481   26.384  ?   ?   104.014   11.243 0.000000 11.24333 
1 1 1  -12  -26    3 o  266.832   11.276  824.884   68.817   0.0000   0.0000  824.884   68.817  ?   ?   266.832   11.276 0.000000 11.27564 
1 1 1  -12  -26    4 o   92.657   6.8472   99.285   14.442   0.0000   0.0000   99.285   14.442  ?   ?    92.657   6.8472 0.000000 6.847228 
1 1 1  -12  -26    5 o   64.898   7.4889   49.126   10.938   0.0000   0.0000   49.126   10.938  ?   ?    64.898   7.4889 0.000000 7.488935 
1 1 1  -12  -26    6 o  338.860   13.102  1336.99  101.587   0.0000   0.0000  1336.99  101.587  ?   ?   338.860   13.102 0.000000 13.10205 
1 1 1  -12  -26    8 o  227.827   10.407  602.282   54.208   0.0000   0.0000  602.282   54.208  ?   ?   227.827   10.407 0.000000 10.40659 
1 1 1  -12  -26    9 o   14.281   6.5789  -3.9007   4.9824   13.586   9.1903 -11.1796   5.9294   34.285   10.611   12.682   6.1944 21.60209 12.28669 
1 1 1  -12  -26   10 o   80.861   6.7956   75.856   12.481  101.933   19.640   58.194   16.164   93.404   9.2955   70.106   10.370 23.29875 13.92632 
1 1 1  -12  -26   11 o  126.808   6.4416  185.719   18.664  204.581   27.816  170.273   25.173  132.603   9.2077  120.930   9.1480 11.67292 12.97952 
1 1 1  -12  -26   12 o  185.861   6.9933  399.070   29.744  389.966   43.652  406.961   40.637  182.845   10.458  187.078   9.5067 -4.232574 14.13294 
1 1 1  -12  -26   13 o   66.780   10.994   53.299   16.246   53.299   16.246   0.0000   0.0000   66.780   10.994  ?   ?  0.000000 10.99447 
1 1 1  -12  -26   14 o  220.089   10.976  566.973   55.204  566.973   55.204   0.0000   0.0000  220.089   10.976  ?   ?  0.000000 10.97598 
1 1 1  -12  -26   15 o  105.997   6.4921  130.169   15.700  149.251   24.454  116.788   20.477  112.868   9.5403   99.867   9.0422 13.00153 13.14454 
1 1 1  -12  -26   16 o  200.965   7.1326  467.722   32.808  576.460   48.633  376.904   44.445  222.245   9.5679  179.135   10.874 43.10989 14.48413 
1 1 1  -12  -26   17 o  171.952   6.9941  342.635   27.513  363.943   40.345  324.112   37.616  176.230   10.028  166.319   9.9106 9.910873 14.09880 
1 1 1  -12  -26   18 o   92.023   10.636  100.581   22.025   0.0000   0.0000  100.581   22.025  ?   ?    92.023   10.636 0.000000 10.63581 
1 1 1  -12  -26   19 o  220.299   10.670  572.219   53.725   0.0000   0.0000  572.219   53.725  ?   ?   220.299   10.670 0.000000 10.66984 
1 1 1  -12  -26   20 o   91.282   7.5802   97.552   15.719   88.376   22.386  106.477   22.078   85.607   11.714   94.572   10.353 -8.965363 15.63297 
1 1 1  -12  -26   21 o   47.454   11.109   27.732   11.871   8.0006   16.790   47.453   16.786   34.604   13.886   62.062   12.233 -27.45755 18.50611 
1 1 1  -12  -26   22 f   33.428   11.039   12.870   9.8249   18.967   15.186   8.4811   12.885   40.449   13.730   31.894   12.357 8.554482 18.47158 
1 1 1  -12  -26   23 o   67.204   8.6597   54.087   13.031   67.911   21.289   45.803   16.480   73.629   13.093   60.486   12.304 13.14277 17.96688 
1 1 1  -12  -26   24 o   84.369   7.6572   84.491   14.649  110.509   23.226   67.305   18.877   95.049   10.854   73.602   11.569 21.44716 15.86310 
1 1 1  -12  -26   25 o  123.894   10.451  188.125   29.406  188.125   29.406   0.0000   0.0000  123.894   10.451  ?   ?  0.000000 10.45064 
1 1 1  -12  -26   26 o   81.600   12.762   86.211   23.092   86.211   23.092   0.0000   0.0000   81.600   12.762  ?   ?  0.000000 12.76226 
1 1 1  -12  -26   27 o   76.532   8.1792   71.465   14.128  104.765   21.470   46.038   18.762   91.174   10.462   57.753   14.258 33.42096 17.68421 
1 1 1  -12  -26   28 o   55.577   13.040   42.410   16.326   0.0000   0.0000   42.410   16.326  ?   ?    55.577   13.040 0.000000 13.04010 
1 1 1  -12  -26   29 o   28.817   11.936   6.2955   12.892   0.0000   0.0000   6.2955   12.892  ?   ?    28.817   11.936 0.000000 11.93631 
1 1 1  -12  -26   30 o   52.522   9.8777   36.407   11.457   37.044   17.471   35.926   15.175   49.333   14.494   49.719   13.124 -0.3859673 19.55301 
1 1 1  -12  -26   31 o   43.563   10.427   26.118   10.274   20.927   16.177   29.627   13.300   37.667   14.018   44.905   12.475 -7.238068 18.76469 
1 1 1  -12  -26   32 o   32.135   11.030   14.351   9.8070   17.025   15.152   12.424   12.865   34.508   13.392   31.193   12.271 3.315260 18.16397 
1 1 1  -12  -26   33 o   32.226   11.103   14.783   9.9399   23.807   15.259   8.1319   13.101   38.392   13.715   28.397   11.918 9.994669 18.16978 
1 1 1  -12  -26   34 o   41.028   12.905   27.516   13.536   27.516   13.536   0.0000   0.0000   41.028   12.905  ?   ?  0.000000 12.90522 
1 1 1  -12  -25    1 o  459.442   17.275  2461.50  181.622   0.0000   0.0000  2461.50  181.622  ?   ?   459.442   17.275 0.000000 17.27484 
1 1 1  -12  -25    3 f  280.660   8.7080  907.803   55.959   0.0000   0.0000  907.803   55.959  ?   ?   280.660   8.7080 0.000000 8.707973 
1 1 1  -12  -25    4 o  202.842   7.3832  473.853   34.275   0.0000   0.0000  473.853   34.275  ?   ?   202.842   7.3832 0.000000 7.383204 
1 1 1  -12  -25    5 o  276.764   8.5507  883.140   54.186   0.0000   0.0000  883.140   54.186  ?   ?   276.764   8.5507 0.000000 8.550706 
1 1 1  -12  -25    6 o   73.450   7.2286   62.663   12.014   0.0000   0.0000   62.663   12.014  ?   ?    73.450   7.2286 0.000000 7.228614 
1 1 1  -12  -25    7 o  238.551   10.586  659.197   57.749   0.0000   0.0000  659.197   57.749  ?   ?   238.551   10.586 0.000000 10.58631 
1 1 1  -12  -25    8 o  143.820   8.8159  239.488   28.926   0.0000   0.0000  239.488   28.926  ?   ?   143.820   8.8159 0.000000 8.815878 
1 1 1  -12  -25    9 o  192.800   7.0090  428.492   30.927  487.064   45.523  378.284   42.147  205.056   9.7116  180.548   10.225 24.50807 14.10184 
1 1 1  -12  -25   10 o  174.032   6.8538  349.252   27.290  387.762   40.596  317.499   36.863  182.852   9.7196  165.398   9.7655 17.45335 13.77807 
1 1 1  -12  -25   11 o   99.469   6.4331  114.370   14.591  107.813   21.874  119.626   19.584   95.960   10.094  101.428   8.5006 -5.467461 13.19688 
1 1 1  -12  -25   12 o  187.818   6.9983  407.188   30.080  475.620   44.596  350.069   40.743  202.392   9.6394  173.403   10.296 28.98906 14.10385 
1 1 1  -12  -25   13 o  228.000   7.5297  600.767   39.302  667.707   57.634  542.583   53.733  239.462   10.525  215.690   10.902 23.77150 15.15358 
1 1 1  -12  -25   14 o  123.426   10.044  178.181   28.174  178.181   28.174   0.0000   0.0000  123.426   10.044  ?   ?  0.000000 10.04407 
1 1 1  -12  -25   15 o  164.739   10.059  316.937   37.807  316.937   37.807   0.0000   0.0000  164.739   10.059  ?   ?  0.000000 10.05891 
1 1 1  -12  -25   16 f  127.795   6.5143  188.969   19.021  191.331   29.018  187.190   25.188  127.795   9.9842  126.721   8.7236 1.073936 13.25844 
1 1 1  -12  -25   17 o  187.383   6.9315  406.388   29.724  476.698   44.011  347.420   40.305  202.122   9.5252  172.233   10.255 29.88881 13.99595 
1 1 1  -12  -25   18 o   94.728   7.1150  104.399   15.338   92.975   22.760  113.902   20.760   88.284   11.521   98.472   9.3067 -10.18767 14.81010 
1 1 1  -12  -25   19 o  174.178   9.6912  355.495   38.544   0.0000   0.0000  355.495   38.544  ?   ?   174.178   9.6912 0.000000 9.691192 
1 1 1  -12  -25   20 o   73.514   10.740   64.802   17.565   0.0000   0.0000   64.802   17.565  ?   ?    73.514   10.740 0.000000 10.73995 
1 1 1  -12  -25   21 o   48.025   13.644   28.451   15.724   28.451   15.724   0.0000   0.0000   48.025   13.644  ?   ?  0.000000 13.64386 
1 1 1  -12  -25   22 o   80.730   7.9320   76.742   14.490  102.326   23.269   60.536   18.520   92.220   11.238   70.402   11.899 21.81809 16.36691 
1 1 1  -12  -25   23 o   79.767   7.9352   75.160   14.318   75.523   22.930   74.928   18.332   77.981   13.304   78.827   10.398 -0.8462219 16.88487 
1 1 1  -12  -25   24 o   45.613   10.984   25.941   11.347   24.825   16.014   27.067   16.081   44.681   14.035   46.362   13.976 -1.680882 19.80683 
1 1 1  -12  -25   25 o  108.948   11.333  145.823   27.891  145.823   27.891   0.0000   0.0000  108.948   11.333  ?   ?  0.000000 11.33283 
1 1 1  -12  -25   26 o   54.749   13.516   39.443   16.861   39.443   16.861   0.0000   0.0000   54.749   13.516  ?   ?  0.000000 13.51609 
1 1 1  -12  -25   27 o   77.181   7.9053   71.926   13.790  114.523   22.026   44.468   17.684   96.104   10.151   57.659   13.601 38.44535 16.97103 
1 1 1  -12  -25   28 o   57.583   11.525   43.342   14.682   0.0000   0.0000   43.342   14.682  ?   ?    57.583   11.525 0.000000 11.52504 
1 1 1  -12  -25   29 o   47.369   12.273   30.574   13.434   0.0000   0.0000   30.574   13.434  ?   ?    47.369   12.273 0.000000 12.27307 
1 1 1  -12  -25   30 o   26.684   10.930   5.4771   10.651   0.0000   0.0000   5.4771   10.651  ?   ?    26.684   10.930 0.000000 10.92986 
1 1 1  -12  -25   31 o   40.742   9.3505   21.942   8.5480   25.850   13.500   19.327   11.044   42.212   12.823   37.260   11.648 4.952129 17.32335 
1 1 1  -12  -25   32 o   29.322   10.043   11.218   8.1292   11.570   12.253   10.942   10.864   30.805   12.018   29.874   11.405 0.9307251 16.56853 
1 1 1  -12  -25   33 o   23.238   9.3769   4.8559   7.7025  -3.7445   11.851   11.147   10.135   22.164   10.187   29.473   11.069 -7.308313 15.04363 
1 1 1  -12  -25   34 o   33.993   12.678   17.257   13.248   0.0000   0.0000   17.257   13.248  ?   ?    33.993   12.678 0.000000 12.67831 
1 1 1  -12  -25   35 o   20.466   10.311 -46.9111   22.294   0.0000   0.0000 -46.9111   22.294  ?   ?    20.466   10.311 0.000000 10.31090 
1 1 1  -12  -25   36 o   30.704   14.584   7.4378   27.819   0.0000   0.0000   7.4378   27.819  ?   ?    30.704   14.584 0.000000 14.58354 
1 1 1  -12  -24    1 o  270.116   11.368  842.490   70.236   0.0000   0.0000  842.490   70.236  ?   ?   270.116   11.368 0.000000 11.36800 
1 1 1  -12  -24    2 o  311.073   13.470  1120.49   95.832   0.0000   0.0000  1120.49   95.832  ?   ?   311.073   13.470 0.000000 13.47037 
1 1 1  -12  -24    3 o   90.303   11.724   95.646   23.698   0.0000   0.0000   95.646   23.698  ?   ?    90.303   11.724 0.000000 11.72371 
1 1 1  -12  -24    4 o  386.792   10.322  1725.69   91.440   0.0000   0.0000  1725.69   91.440  ?   ?   386.792   10.322 0.000000 10.32163 
1 1 1  -12  -24    5 o  331.979   9.4855  1270.73   72.115   0.0000   0.0000  1270.73   72.115  ?   ?   331.979   9.4855 0.000000 9.485469 
1 1 1  -12  -24    6 o  182.491   7.1559  383.505   29.879   0.0000   0.0000  383.505   29.879  ?   ?   182.491   7.1559 0.000000 7.155924 
1 1 1  -12  -24    7 o   87.272   7.2529   88.203   14.380   0.0000   0.0000   88.203   14.380  ?   ?    87.272   7.2529 0.000000 7.252927 
1 1 1  -12  -24    8 o  187.104   9.5781  404.947   40.946   0.0000   0.0000  404.947   40.946  ?   ?   187.104   9.5781 0.000000 9.578081 
1 1 1  -12  -24    9 o  126.618   8.7766  185.736   25.318   0.0000   0.0000  185.736   25.318  ?   ?   126.618   8.7766 0.000000 8.776626 
1 1 1  -12  -24   10 o   24.742   9.2152   5.3732   6.9942   2.1468   12.332   6.9032   8.4921   28.014   11.645   27.574   10.176 0.4397621 15.46457 
1 1 1  -12  -24   11 o   27.634   9.1222   8.4048   6.7098   19.296   10.497   0.8807   8.7249   40.184   11.052   23.163   9.7237 17.02177 14.72031 
1 1 1  -12  -24   12 o  160.946   6.7082  298.757   24.696  358.270   36.923  250.578   33.221  175.821   9.1925  146.809   9.9295 29.01178 13.53134 
1 1 1  -12  -24   13 o  257.907   7.9441  768.493   46.913  869.242   68.446  679.229   64.426  273.355   10.945  241.334   11.680 32.02072 16.00632 
1 1 1  -12  -24   14 o  255.695   7.8920  755.811   46.205  878.828   67.535  647.554   63.354  274.763   10.743  235.419   11.776 39.34474 15.94005 
1 1 1  -12  -24   15 o   37.785   12.070   16.379   11.801   16.379   11.801   0.0000   0.0000   37.785   12.070  ?   ?  0.000000 12.07012 
1 1 1  -12  -24   17 o  173.029   6.8299  346.243   27.038  424.208   40.432  283.171   36.366  190.860   9.2685  155.559   10.255 35.30161 13.82265 
1 1 1  -12  -24   18 o  277.091   8.2505  891.088   52.350  1038.58   76.250  759.575   72.002  297.637   11.195  253.818   12.412 43.81978 16.71484 
1 1 1  -12  -24   19 o  126.181   7.0194  184.716   20.225  170.932   29.038  197.703   28.185  120.426   10.627  129.913   9.5300 -9.486870 14.27452 
1 1 1  -12  -24   20 o  218.789   10.599  562.489   53.002   0.0000   0.0000  562.489   53.002  ?   ?   218.789   10.599 0.000000 10.59897 
1 1 1  -12  -24   21 o  150.126   9.7691  265.017   33.438   0.0000   0.0000  265.017   33.438  ?   ?   150.126   9.7691 0.000000 9.769144 
1 1 1  -12  -24   22 f   50.007   10.072   30.380   11.146   53.475   15.303   4.2796   16.267   66.692   10.344   32.359   13.406 34.33297 16.93296 
1 1 1  -12  -24   23 o  126.190   7.1971  185.874   20.734  211.278   31.084  165.511   27.829  133.369   10.245  117.891   10.404 15.47767 14.60154 
1 1 1  -12  -24   24 o  123.504   7.2270  178.556   20.372  187.215   30.455  171.544   27.406  124.937   10.737  119.882   10.065 5.054787 14.71734 
1 1 1  -12  -24   25 o   24.795   10.232   2.6914   9.4250  -4.1498   16.463   6.0270   11.495   28.303   12.596   28.994   11.538 -0.6910877 17.08217 
1 1 1  -12  -24   26 o   98.122   7.2689  113.905   16.234  125.204   25.288  105.982   21.174  100.881   11.119   93.320   10.056 7.561150 14.99185 
1 1 1  -12  -24   28 o   71.322   8.1282   61.808   13.053   57.254   18.701   66.135   18.227   65.980   12.826   71.934   11.435 -5.954224 17.18352 
1 1 1  -12  -24   29 o   30.860   11.167   10.924   10.152   5.4293   15.507   15.045   13.430   30.662   12.923   35.321   12.835 -4.658817 18.21335 
1 1 1  -12  -24   30 o   53.816   13.113   40.247   16.027   0.0000   0.0000   40.247   16.027  ?   ?    53.816   13.113 0.000000 13.11308 
1 1 1  -12  -24   31 o   19.420   8.7853  -2.9629   8.3763   0.0000   0.0000  -2.9629   8.3763  ?   ?    19.420   8.7853 0.000000 8.785348 
1 1 1  -12  -24   32 o   46.748   10.166   29.445   10.583   18.715   16.671   36.688   13.697   36.767   14.106   50.953   11.936 -14.18614 18.47816 
1 1 1  -12  -24   33 o   46.163   9.1118   28.296   9.3002   18.520   13.760   36.519   12.619   35.770   12.992   50.998   11.109 -15.22769 17.09404 
1 1 1  -12  -24   34 o   69.345   9.9635   65.239   15.385   0.0000   0.0000   65.239   15.385  ?   ?    69.345   9.9635 0.000000 9.963475 
1 1 1  -12  -24   35 o   34.338   12.122   17.844   11.888   0.0000   0.0000   17.844   11.888  ?   ?    34.338   12.122 0.000000 12.12198 
1 1 1  -12  -24   36 o   26.989   13.101 -11.4503   25.413   0.0000   0.0000 -11.4503   25.413  ?   ?    26.989   13.101 0.000000 13.10092 
1 1 1  -12  -24   37 o   28.821   13.863  -1.0854   26.891   0.0000   0.0000  -1.0854   26.891  ?   ?    28.821   13.863 0.000000 13.86287 
1 1 1  -12  -23    1 o  353.571   9.6936  1438.70   78.497   0.0000   0.0000  1438.70   78.497  ?   ?   353.571   9.6936 0.000000 9.693648 
1 1 1  -12  -23    2 o  395.842   10.644  1804.90   96.502   0.0000   0.0000  1804.90   96.502  ?   ?   395.842   10.644 0.000000 10.64412 
1 1 1  -12  -23    3 o   40.228   14.037   16.640   15.910   0.0000   0.0000   16.640   15.910  ?   ?    40.228   14.037 0.000000 14.03691 
1 1 1  -12  -23    4 o  147.516   10.850  252.034   36.436   0.0000   0.0000  252.034   36.436  ?   ?   147.516   10.850 0.000000 10.85015 
1 1 1  -12  -23    5 o  200.868   7.3293  464.260   33.693   0.0000   0.0000  464.260   33.693  ?   ?   200.868   7.3293 0.000000 7.329268 
1 1 1  -12  -23    6 o   95.811   6.9083  106.022   15.072   0.0000   0.0000  106.022   15.072  ?   ?    95.811   6.9083 0.000000 6.908271 
1 1 1  -12  -23    7 o  125.244   6.8993  180.822   19.732   0.0000   0.0000  180.822   19.732  ?   ?   125.244   6.8993 0.000000 6.899267 
1 1 1  -12  -23    8 o  276.795   8.3614  882.751   52.995   0.0000   0.0000  882.751   52.995  ?   ?   276.795   8.3614 0.000000 8.361381 
1 1 1  -12  -23    9 o  136.120   8.8821  214.402   27.565   0.0000   0.0000  214.402   27.565  ?   ?   136.120   8.8821 0.000000 8.882057 
1 1 1  -12  -23   10 o  311.943   12.387  1129.72   88.405   0.0000   0.0000  1129.72   88.405  ?   ?   311.943   12.387 0.000000 12.38705 
1 1 1  -12  -23   11 o  258.396   7.9813  769.951   47.221  788.604   68.663  753.212   65.045  260.667   11.519  254.837   11.161 5.830551 16.03926 
1 1 1  -12  -23   12 o   87.336   9.9645   89.301   19.594   89.301   19.594   0.0000   0.0000   87.336   9.9645  ?   ?  0.000000 9.964475 
1 1 1  -12  -23   13 o  199.351   7.1042  458.297   32.414  526.253   47.928  401.010   44.004  213.062   9.8391  185.807   10.372 27.25568 14.29637 
1 1 1  -12  -23   14 o  175.679   6.8693  356.094   27.612  388.947   40.977  328.770   37.370  183.009   9.8030  168.231   9.7314 14.77814 13.81295 
1 1 1  -12  -23   15 o   89.110   6.5034   91.955   13.194   94.554   19.825   89.888   17.677   89.801   9.7883   87.702   8.9159 2.098511 13.24024 
1 1 1  -12  -23   16 o  245.198   11.525  702.700   64.599  702.700   64.599   0.0000   0.0000  245.198   11.525  ?   ?  0.000000 11.52470 
1 1 1  -12  -23   18 o  100.497   6.5000  117.010   14.895  132.651   23.306  106.212   19.366  106.382   9.6620   95.255   8.9741 11.12644 13.18667 
1 1 1  -12  -23   19 o  292.243   8.4797  991.628   56.750  1155.87   82.298  842.721   78.360  313.903   11.456  267.178   12.831 46.72427 17.20098 
1 1 1  -12  -23   20 o  184.563   7.1191  394.663   30.065  356.767   43.608  428.992   41.505  174.175   10.977  191.655   9.4761 -17.47995 14.50167 
1 1 1  -12  -23   21 o   56.963   12.157   39.678   15.392   0.0000   0.0000   39.678   15.392  ?   ?    56.963   12.157 0.000000 12.15704 
1 1 1  -12  -23   22 o  157.789   9.8240  292.744   35.359   0.0000   0.0000  292.744   35.359  ?   ?   157.789   9.8240 0.000000 9.823957 
1 1 1  -12  -23   23 o  194.044   7.2712  437.977   32.288  467.435   46.764  411.142   44.634  199.039   10.284  186.536   10.480 12.50371 14.68257 
1 1 1  -12  -23   24 o  112.033   11.212  150.622   28.409  150.622   28.409   0.0000   0.0000  112.033   11.212  ?   ?  0.000000 11.21186 
1 1 1  -12  -23   25 o  130.316   6.8468  198.442   20.383  224.183   30.431  177.498   27.449  137.228   9.7365  121.956   9.9034 15.27261 13.88800 
1 1 1  -12  -23   26 o  111.717   9.9865  150.333   25.307   0.0000   0.0000  150.333   25.307  ?   ?   111.717   9.9865 0.000000 9.986535 
1 1 1  -12  -23   27 o  164.051   7.1513  317.577   26.830  286.230   38.930  345.934   37.027  152.586   11.208  169.335   9.5774 -16.74875 14.74238 
1 1 1  -12  -23   28 o   58.325   12.946   44.551   16.858   44.551   16.858   0.0000   0.0000   58.325   12.946  ?   ?  0.000000 12.94625 
1 1 1  -12  -23   29 f  141.703   6.9716  239.351   22.578  281.284   34.169  206.857   30.079  150.717   9.9451  128.857   10.267 21.85970 14.29421 
1 1 1  -12  -23   30 o   72.556   13.072   70.949   20.944   70.949   20.944   0.0000   0.0000   72.556   13.072  ?   ?  0.000000 13.07231 
1 1 1  -12  -23   31 o   61.961   10.503   50.044   14.387   0.0000   0.0000   50.044   14.387  ?   ?    61.961   10.503 0.000000 10.50328 
1 1 1  -12  -23   32 o   27.353   10.671   7.6602   9.6613   0.0000   0.0000   7.6602   9.6613  ?   ?    27.353   10.671 0.000000 10.67143 
1 1 1  -12  -23   33 o   83.525   8.9818   89.995   16.928   0.0000   0.0000   89.995   16.928  ?   ?    83.525   8.9818 0.000000 8.981777 
1 1 1  -12  -23   34 o   26.204   10.911   5.6784   10.852   0.0000   0.0000   5.6784   10.852  ?   ?    26.204   10.911 0.000000 10.91087 
1 1 1  -12  -23   35 o   58.776   10.980   48.878   14.251   0.0000   0.0000   48.878   14.251  ?   ?    58.776   10.980 0.000000 10.97987 
1 1 1  -12  -23   36 o   78.720   9.7780   85.871   17.266   0.0000   0.0000   85.871   17.266  ?   ?    78.720   9.7780 0.000000 9.777964 
1 1 1  -12  -23   37 o   35.209   16.132   23.432   29.402   0.0000   0.0000   23.432   29.402  ?   ?    35.209   16.132 0.000000 16.13190 
1 1 1  -12  -23   38 o   41.744   18.106   50.052   32.066   0.0000   0.0000   50.052   32.066  ?   ?    41.744   18.106 0.000000 18.10588 
1 1 1  -12  -22    1 o  163.790   7.2521  308.543   27.163   0.0000   0.0000  308.543   27.163  ?   ?   163.790   7.2521 0.000000 7.252114 
1 1 1  -12  -22    2 o  412.307   10.802  1956.59  102.008   0.0000   0.0000  1956.59  102.008  ?   ?   412.307   10.802 0.000000 10.80164 
1 1 1  -12  -22    3 o  537.537   13.651  3333.93  168.083   0.0000   0.0000  3333.93  168.083  ?   ?   537.537   13.651 0.000000 13.65114 
1 1 1  -12  -22    4 o  231.654   11.744  619.648   62.164   0.0000   0.0000  619.648   62.164  ?   ?   231.654   11.744 0.000000 11.74407 
1 1 1  -12  -22    5 f  215.222   11.486  535.134   56.465   0.0000   0.0000  535.134   56.465  ?   ?   215.222   11.486 0.000000 11.48597 
1 1 1  -12  -22    6 o  396.418   15.476  1822.33  140.369   0.0000   0.0000  1822.33  140.369  ?   ?   396.418   15.476 0.000000 15.47581 
1 1 1  -12  -22    7 o  270.107   8.4907  839.924   52.510   0.0000   0.0000  839.924   52.510  ?   ?   270.107   8.4907 0.000000 8.490735 
1 1 1  -12  -22    8 o  154.228   6.9705  273.892   24.581   0.0000   0.0000  273.892   24.581  ?   ?   154.228   6.9705 0.000000 6.970520 
1 1 1  -12  -22    9 o  388.536   10.448  1742.49   92.980   0.0000   0.0000  1742.49   92.980  ?   ?   388.536   10.448 0.000000 10.44843 
1 1 1  -12  -22   10 o  183.066   9.5161  387.385   39.799   0.0000   0.0000  387.385   39.799  ?   ?   183.066   9.5161 0.000000 9.516072 
1 1 1  -12  -22   11 o  193.624   9.7331  433.672   43.064   0.0000   0.0000  433.672   43.064  ?   ?   193.624   9.7331 0.000000 9.733079 
1 1 1  -12  -22   12 o  124.729   8.6036  180.183   24.450   0.0000   0.0000  180.183   24.450  ?   ?   124.729   8.6036 0.000000 8.603610 
1 1 1  -12  -22   13 o   17.695   7.6821  -0.9502   5.7835   2.5361   9.2140  -3.2168   7.4293   24.886   10.177   18.819   8.4129 6.067429 13.20372 
1 1 1  -12  -22   14 o  364.497   9.8267  1537.71   82.036  1591.15  118.013  1487.74  114.119  368.970   13.977  356.761   13.980 12.20886 19.76918 
1 1 1  -12  -22   15 o  199.522   9.8242  462.043   44.797   0.0000   0.0000  462.043   44.797  ?   ?   199.522   9.8242 0.000000 9.824228 
1 1 1  -12  -22   16 o   74.472   6.9360   64.473   11.705   70.002   18.413   60.724   15.164   76.920   10.734   71.815   9.4388 5.105125 14.29364 
1 1 1  -12  -22   17 f   77.245   10.242   70.484   17.690   70.484   17.690   0.0000   0.0000   77.245   10.242  ?   ?  0.000000 10.24201 
1 1 1  -12  -22   18 o   43.289   13.109   22.198   14.126   22.198   14.126   0.0000   0.0000   43.289   13.109  ?   ?  0.000000 13.10945 
1 1 1  -12  -22   19 o  160.434   6.6889  297.585   24.547  371.186   37.015  239.805   32.796  178.592   9.0706  143.184   10.055 35.40884 13.54198 
1 1 1  -12  -22   20 o  115.926   6.3865  155.549   16.907  169.596   25.549  144.605   22.550  120.421   9.3277  111.240   8.9175 9.180946 12.90454 
1 1 1  -12  -22   21 o  265.579   8.2757  819.427   50.323  758.985   72.343  876.096   70.049  253.425   12.491  273.105   11.212 -19.67979 16.78489 
1 1 1  -12  -22   22 o   36.205   12.549   14.168   12.705   0.0000   0.0000   14.168   12.705  ?   ?    36.205   12.549 0.000000 12.54935 
1 1 1  -12  -22   24 o   42.093   10.975   21.718   10.698   30.843   14.704   11.455   15.593   49.876   12.797   35.858   13.670 14.01809 18.72564 
1 1 1  -12  -22   25 o  105.161   9.4605  131.250   22.563   0.0000   0.0000  131.250   22.563  ?   ?   105.161   9.4605 0.000000 9.460485 
1 1 1  -12  -22   26 o  122.583   7.1849  176.173   20.102  194.912   30.016  160.933   27.069  127.464   10.362  115.780   10.306 11.68334 14.61443 
1 1 1  -12  -22   27 f  123.941   9.8045  184.971   27.631   0.0000   0.0000  184.971   27.631  ?   ?   123.941   9.8045 0.000000 9.804496 
1 1 1  -12  -22   28 o  163.870   9.9864  326.429   37.337   0.0000   0.0000  326.429   37.337  ?   ?   163.870   9.9864 0.000000 9.986436 
1 1 1  -12  -22   29 o  128.564   10.785  205.637   31.494  205.637   31.494   0.0000   0.0000  128.564   10.785  ?   ?  0.000000 10.78512 
1 1 1  -12  -22   30 o   28.342   10.878   7.8121   9.9177   0.0000   0.0000   7.8121   9.9177  ?   ?    28.342   10.878 0.000000 10.87799 
1 1 1  -12  -22   31 o   27.469   10.528   7.5397   9.2812   0.0000   0.0000   7.5397   9.2812  ?   ?    27.469   10.528 0.000000 10.52818 
1 1 1  -12  -22   32 o   25.625   10.306   5.4531   9.2720   0.0000   0.0000   5.4531   9.2720  ?   ?    25.625   10.306 0.000000 10.30649 
1 1 1  -12  -22   33 o   40.039   12.166   22.693   12.151   0.0000   0.0000   22.693   12.151  ?   ?    40.039   12.166 0.000000 12.16594 
1 1 1  -12  -22   34 o   27.917   11.303   7.7267   11.235   0.0000   0.0000   7.7267   11.235  ?   ?    27.917   11.303 0.000000 11.30344 
1 1 1  -12  -22   35 o   57.311   11.039   45.936   13.978   0.0000   0.0000   45.936   13.978  ?   ?    57.311   11.039 0.000000 11.03947 
1 1 1  -12  -22   36 o   23.263   10.380   0.4725   11.254   0.0000   0.0000   0.4725   11.254  ?   ?    23.263   10.380 0.000000 10.38000 
1 1 1  -12  -22   37 o   53.702   11.704   43.715   14.001   0.0000   0.0000   43.715   14.001  ?   ?    53.702   11.704 0.000000 11.70409 
1 1 1  -12  -22   38 o   23.933   11.843 -26.2207   24.091   0.0000   0.0000 -26.2207   24.091  ?   ?    23.933   11.843 0.000000 11.84281 
1 1 1  -12  -21    1 o  346.313   9.8352  1378.65   78.003   0.0000   0.0000  1378.65   78.003  ?   ?   346.313   9.8352 0.000000 9.835246 
1 1 1  -12  -21    2 o  575.601   14.043  3814.96  185.302   0.0000   0.0000  3814.96  185.302  ?   ?   575.601   14.043 0.000000 14.04300 
1 1 1  -12  -21    3 o  363.526   9.9168  1519.65   82.566   0.0000   0.0000  1519.65   82.566  ?   ?   363.526   9.9168 0.000000 9.916797 
1 1 1  -12  -21    4 o  144.311   6.9543  239.586   22.939   0.0000   0.0000  239.586   22.939  ?   ?   144.311   6.9543 0.000000 6.954287 
1 1 1  -12  -21    5 o  247.081   12.009  704.558   67.817   0.0000   0.0000  704.558   67.817  ?   ?   247.081   12.009 0.000000 12.00896 
1 1 1  -12  -21    6 o  276.193   12.591  881.012   79.514   0.0000   0.0000  881.012   79.514  ?   ?   276.193   12.591 0.000000 12.59140 
1 1 1  -12  -21    7 o  237.595   8.0622  649.454   43.849   0.0000   0.0000  649.454   43.849  ?   ?   237.595   8.0622 0.000000 8.062175 
1 1 1  -12  -21    8 o  381.076   10.114  1673.19   88.273   0.0000   0.0000  1673.19   88.273  ?   ?   381.076   10.114 0.000000 10.11356 
1 1 1  -12  -21    9 o  327.398   9.3256  1234.90   69.921   0.0000   0.0000  1234.90   69.921  ?   ?   327.398   9.3256 0.000000 9.325570 
1 1 1  -12  -21   10 o   51.538   9.2300   31.507   10.505   0.0000   0.0000   31.507   10.505  ?   ?    51.538   9.2300 0.000000 9.230019 
1 1 1  -12  -21   11 o  328.664   12.830  1252.54   96.478   0.0000   0.0000  1252.54   96.478  ?   ?   328.664   12.830 0.000000 12.82953 
1 1 1  -12  -21   12 o   46.844   10.791   26.359   11.349   0.0000   0.0000   26.359   11.349  ?   ?    46.844   10.791 0.000000 10.79113 
1 1 1  -12  -21   13 o  205.436   7.4399  486.409   34.980   0.0000   0.0000  486.409   34.980  ?   ?   205.436   7.4399 0.000000 7.439861 
1 1 1  -12  -21   14 o  110.815   6.7667  141.814   17.108   0.0000   0.0000  141.814   17.108  ?   ?   110.815   6.7667 0.000000 6.766698 
1 1 1  -12  -21   15 o   50.756   9.5779   30.738   10.736   0.0000   0.0000   30.738   10.736  ?   ?    50.756   9.5779 0.000000 9.577913 
1 1 1  -12  -21   16 f  105.423   6.4035  128.404   15.403  119.834   23.014  135.357   20.730  101.231   10.050  107.943   8.4445 -6.712067 13.12649 
1 1 1  -12  -21   17 o   89.410   6.5260   92.568   13.284  117.092   21.007   76.225   17.148  100.159   9.2535   80.593   9.4615 19.56538 13.23432 
1 1 1  -12  -21   18 o  193.148   10.440  434.870   46.055  434.870   46.055   0.0000   0.0000  193.148   10.440  ?   ?  0.000000 10.44019 
1 1 1  -12  -21   19 f   39.995   12.979   18.255   13.610   18.255   13.610   0.0000   0.0000   39.995   12.979  ?   ?  0.000000 12.97929 
1 1 1  -12  -21   20 o   99.617   6.5049  114.968   14.774  137.794   23.111   99.194   19.212  108.518   9.3819   91.978   9.2364 16.54026 13.16550 
1 1 1  -12  -21   21 o  129.553   8.7088  195.667   25.714   0.0000   0.0000  195.667   25.714  ?   ?   129.553   8.7088 0.000000 8.708782 
1 1 1  -12  -21   22 o   59.718   12.632   43.575   16.752   43.575   16.752   0.0000   0.0000   59.718   12.632  ?   ?  0.000000 12.63199 
1 1 1  -12  -21   23 o  164.963   9.7927  319.273   36.866   0.0000   0.0000  319.273   36.866  ?   ?   164.963   9.7927 0.000000 9.792671 
1 1 1  -12  -21   24 o   26.863   11.729  -2.1150   13.648   0.0000   0.0000  -2.1150   13.648  ?   ?    26.863   11.729 0.000000 11.72940 
1 1 1  -12  -21   25 o   99.311   7.1362  115.208   16.138  125.628   23.043  105.177   22.609  102.868   9.8935   93.762   10.710 9.106293 14.58065 
1 1 1  -12  -21   26 o   80.316   8.0646   76.233   14.648   78.827   22.239   74.246   19.467   80.070   12.526   78.196   11.177 1.874260 16.78765 
1 1 1  -12  -21   27 o  133.241   7.8413  209.255   23.845   0.0000   0.0000  209.255   23.845  ?   ?   133.241   7.8413 0.000000 7.841306 
1 1 1  -12  -21   28 o  180.988   7.7817  387.639   32.211   0.0000   0.0000  387.639   32.211  ?   ?   180.988   7.7817 0.000000 7.781652 
1 1 1  -12  -21   29 o  108.237   7.5490  139.533   18.614   0.0000   0.0000  139.533   18.614  ?   ?   108.237   7.5490 0.000000 7.549005 
1 1 1  -12  -21   30 o  115.763   15.308  181.441   39.631   0.0000   0.0000  181.441   39.631  ?   ?   115.763   15.308 0.000000 15.30843 
1 1 1  -12  -21   31 o   73.652   8.2451   66.496   13.683   0.0000   0.0000   66.496   13.683  ?   ?    73.652   8.2451 0.000000 8.245110 
1 1 1  -12  -21   32 o   27.033   10.524   7.0101   9.3800   0.0000   0.0000   7.0101   9.3800  ?   ?    27.033   10.524 0.000000 10.52389 
1 1 1  -12  -21   33 o   33.973   11.478   15.201   10.612   0.0000   0.0000   15.201   10.612  ?   ?    33.973   11.478 0.000000 11.47763 
1 1 1  -12  -21   34 o   70.487   11.246   67.686   17.562   0.0000   0.0000   67.686   17.562  ?   ?    70.487   11.246 0.000000 11.24628 
1 1 1  -12  -21   35 o   40.664   12.342   24.227   12.511   0.0000   0.0000   24.227   12.511  ?   ?    40.664   12.342 0.000000 12.34242 
1 1 1  -12  -21   36 o   19.090   8.9260  -6.1897   9.7072   0.0000   0.0000  -6.1897   9.7072  ?   ?    19.090   8.9260 0.000000 8.926000 
1 1 1  -12  -21   37 o   26.739   11.037   7.5003   10.969   0.0000   0.0000   7.5003   10.969  ?   ?    26.739   11.037 0.000000 11.03690 
1 1 1  -12  -21   38 o   29.087   11.448   11.488   11.202   0.0000   0.0000   11.488   11.202  ?   ?    29.087   11.448 0.000000 11.44810 
1 1 1  -12  -20    1 o  577.455   14.060  3835.22  186.125   0.0000   0.0000  3835.22  186.125  ?   ?   577.455   14.060 0.000000 14.06007 
1 1 1  -12  -20    2 o  374.888   10.380  1615.37   89.121   0.0000   0.0000  1615.37   89.121  ?   ?   374.888   10.380 0.000000 10.37996 
1 1 1  -12  -20    3 o  522.880   13.049  3144.57  156.419   0.0000   0.0000  3144.57  156.419  ?   ?   522.880   13.049 0.000000 13.04935 
1 1 1  -12  -20    4 o  274.224   8.3967  864.101   52.723   0.0000   0.0000  864.101   52.723  ?   ?   274.224   8.3967 0.000000 8.396697 
1 1 1  -12  -20    5 o  402.001   10.796  1859.08   99.398   0.0000   0.0000  1859.08   99.398  ?   ?   402.001   10.796 0.000000 10.79555 
1 1 1  -12  -20    6 o  552.967   13.846  3526.09  175.386   0.0000   0.0000  3526.09  175.386  ?   ?   552.967   13.846 0.000000 13.84645 
1 1 1  -12  -20    7 o  439.373   16.555  2235.47  166.450   0.0000   0.0000  2235.47  166.450  ?   ?   439.373   16.555 0.000000 16.55499 
1 1 1  -12  -20    8 o  414.384   15.911  1989.37  150.867   0.0000   0.0000  1989.37  150.867  ?   ?   414.384   15.911 0.000000 15.91113 
1 1 1  -12  -20    9 o  148.935   6.9436  255.315   23.642   0.0000   0.0000  255.315   23.642  ?   ?   148.935   6.9436 0.000000 6.943626 
1 1 1  -12  -20   10 o   74.030   7.3571   63.596   12.321   0.0000   0.0000   63.596   12.321  ?   ?    74.030   7.3571 0.000000 7.357096 
1 1 1  -12  -20   11 o  280.832   8.4822  908.289   54.545   0.0000   0.0000  908.289   54.545  ?   ?   280.832   8.4822 0.000000 8.482184 
1 1 1  -12  -20   12 o  404.556   14.894  1903.46  137.894   0.0000   0.0000  1903.46  137.894  ?   ?   404.556   14.894 0.000000 14.89393 
1 1 1  -12  -20   13 o  253.305   10.994  742.821   63.691   0.0000   0.0000  742.821   63.691  ?   ?   253.305   10.994 0.000000 10.99437 
1 1 1  -12  -20   14 o  300.911   8.8670  1044.86   61.100   0.0000   0.0000  1044.86   61.100  ?   ?   300.911   8.8670 0.000000 8.866959 
1 1 1  -12  -20   15 o  186.091   7.1422  399.187   30.412   0.0000   0.0000  399.187   30.412  ?   ?   186.091   7.1422 0.000000 7.142211 
1 1 1  -12  -20   16 o  188.646   7.2783  410.519   31.417   0.0000   0.0000  410.519   31.417  ?   ?   188.646   7.2783 0.000000 7.278269 
1 1 1  -12  -20   17 o  243.872   7.8026  686.762   43.566   0.0000   0.0000  686.762   43.566  ?   ?   243.872   7.8026 0.000000 7.802624 
1 1 1  -12  -20   18 o  102.739   11.802  124.499   27.291   0.0000   0.0000  124.499   27.291  ?   ?   102.739   11.802 0.000000 11.80162 
1 1 1  -12  -20   19 o  140.497   11.324  231.451   36.165   0.0000   0.0000  231.451   36.165  ?   ?   140.497   11.324 0.000000 11.32432 
1 1 1  -12  -20   20 o   84.103   13.000   84.821   24.257   0.0000   0.0000   84.821   24.257  ?   ?    84.103   13.000 0.000000 13.00025 
1 1 1  -12  -20   21 o   56.739   15.274   39.535   20.304   0.0000   0.0000   39.535   20.304  ?   ?    56.739   15.274 0.000000 15.27390 
1 1 1  -12  -20   22 o   60.569   9.1737   43.570   12.340   0.0000   0.0000   43.570   12.340  ?   ?    60.569   9.1737 0.000000 9.173705 
1 1 1  -12  -20   23 o   32.570   11.286   11.324   10.275   0.0000   0.0000   11.324   10.275  ?   ?    32.570   11.286 0.000000 11.28561 
1 1 1  -12  -20   24 o  177.891   9.9485  371.482   40.409   0.0000   0.0000  371.482   40.409  ?   ?   177.891   9.9485 0.000000 9.948453 
1 1 1  -12  -20   25 o  123.642   9.7192  180.303   27.327   0.0000   0.0000  180.303   27.327  ?   ?   123.642   9.7192 0.000000 9.719176 
1 1 1  -12  -20   26 o   73.273   8.3943   63.568   13.846   0.0000   0.0000   63.568   13.846  ?   ?    73.273   8.3943 0.000000 8.394278 
1 1 1  -12  -20   27 o  138.900   7.7089  226.487   24.450   0.0000   0.0000  226.487   24.450  ?   ?   138.900   7.7089 0.000000 7.708910 
1 1 1  -12  -20   28 o   98.547   7.6539  114.843   17.156   0.0000   0.0000  114.843   17.156  ?   ?    98.547   7.6539 0.000000 7.653907 
1 1 1  -12  -20   29 o  123.854   7.6112  182.011   21.506   0.0000   0.0000  182.011   21.506  ?   ?   123.854   7.6112 0.000000 7.611238 
1 1 1  -12  -20   30 o  114.562   7.6866  156.887   20.070   0.0000   0.0000  156.887   20.070  ?   ?   114.562   7.6866 0.000000 7.686575 
1 1 1  -12  -20   31 o   53.396   18.701   42.364   28.255   0.0000   0.0000   42.364   28.255  ?   ?    53.396   18.701 0.000000 18.70107 
1 1 1  -12  -20   32 o   48.443   10.509   30.522   11.335   0.0000   0.0000   30.522   11.335  ?   ?    48.443   10.509 0.000000 10.50950 
1 1 1  -12  -20   33 o   43.337   11.268   25.374   11.298   0.0000   0.0000   25.374   11.298  ?   ?    43.337   11.268 0.000000 11.26820 
1 1 1  -12  -20   34 o   33.611   11.747   14.887   11.145   0.0000   0.0000   14.887   11.145  ?   ?    33.611   11.747 0.000000 11.74703 
1 1 1  -12  -20   35 o  100.697   10.196  134.227   23.214   0.0000   0.0000  134.227   23.214  ?   ?   100.697   10.196 0.000000 10.19647 
1 1 1  -12  -20   36 o   74.168   9.4715   72.656   15.737   0.0000   0.0000   72.656   15.737  ?   ?    74.168   9.4715 0.000000 9.471496 
1 1 1  -12  -20   37 o   55.981   11.169   44.995   13.830   0.0000   0.0000   44.995   13.830  ?   ?    55.981   11.169 0.000000 11.16864 
1 1 1  -12  -20   38 o   31.900   11.810   14.989   11.456   0.0000   0.0000   14.989   11.456  ?   ?    31.900   11.810 0.000000 11.81013 
1 1 1  -12  -20   39 o   28.422   11.220   10.577   10.789   0.0000   0.0000   10.577   10.789  ?   ?    28.422   11.220 0.000000 11.22039 
1 1 1  -12  -19    1 o  904.874   20.642  9443.66  428.192   0.0000   0.0000  9443.66  428.192  ?   ?   904.874   20.642 0.000000 20.64198 
1 1 1  -12  -19    2 o  183.825   7.1933  388.232   30.255   0.0000   0.0000  388.232   30.255  ?   ?   183.825   7.1933 0.000000 7.193269 
1 1 1  -12  -19    3 o   87.318   7.0851   88.041   14.061   0.0000   0.0000   88.041   14.061  ?   ?    87.318   7.0851 0.000000 7.085077 
1 1 1  -12  -19    4 o  549.624   13.483  3474.03  169.886   0.0000   0.0000  3474.03  169.886  ?   ?   549.624   13.483 0.000000 13.48318 
1 1 1  -12  -19    5 o  187.814   7.3318  405.375   31.507   0.0000   0.0000  405.375   31.507  ?   ?   187.814   7.3318 0.000000 7.331783 
1 1 1  -12  -19    6 o  523.239   13.121  3152.44  157.259   0.0000   0.0000  3152.44  157.259  ?   ?   523.239   13.121 0.000000 13.12076 
1 1 1  -12  -19    7 o  167.248   7.0685  321.614   27.040   0.0000   0.0000  321.614   27.040  ?   ?   167.248   7.0685 0.000000 7.068514 
1 1 1  -12  -19    8 o  109.919   11.105  140.411   27.600   0.0000   0.0000  140.411   27.600  ?   ?   109.919   11.105 0.000000 11.10521 
1 1 1  -12  -19    9 o  212.463   11.440  521.279   55.515   0.0000   0.0000  521.279   55.515  ?   ?   212.463   11.440 0.000000 11.44006 
1 1 1  -12  -19   10 o  146.758   6.9043  247.894   23.163   0.0000   0.0000  247.894   23.163  ?   ?   146.758   6.9043 0.000000 6.904278 
1 1 1  -12  -19   11 o  274.926   8.5936  870.172   54.095   0.0000   0.0000  870.172   54.095  ?   ?   274.926   8.5936 0.000000 8.593560 
1 1 1  -12  -19   12 o   76.493   7.5107   67.909   13.001   0.0000   0.0000   67.909   13.001  ?   ?    76.493   7.5107 0.000000 7.510680 
1 1 1  -12  -19   13 o  563.548   19.632  3728.07  253.242   0.0000   0.0000  3728.07  253.242  ?   ?   563.548   19.632 0.000000 19.63225 
1 1 1  -12  -19   14 o  128.124   8.9812  190.091   26.212   0.0000   0.0000  190.091   26.212  ?   ?   128.124   8.9812 0.000000 8.981162 
1 1 1  -12  -19   15 o  344.719   9.7314  1372.75   76.825   0.0000   0.0000  1372.75   76.825  ?   ?   344.719   9.7314 0.000000 9.731400 
1 1 1  -12  -19   16 o  323.848   9.2719  1211.65   68.764   0.0000   0.0000  1211.65   68.764  ?   ?   323.848   9.2719 0.000000 9.271865 
1 1 1  -12  -19   17 o  339.818   9.5967  1336.14   74.685   0.0000   0.0000  1336.14   74.685  ?   ?   339.818   9.5967 0.000000 9.596693 
1 1 1  -12  -19   18 o   47.697   9.0419   27.154   9.5249   0.0000   0.0000   27.154   9.5249  ?   ?    47.697   9.0419 0.000000 9.041896 
1 1 1  -12  -19   19 o  226.554   7.7591  593.231   40.239   0.0000   0.0000  593.231   40.239  ?   ?   226.554   7.7591 0.000000 7.759131 
1 1 1  -12  -19   20 o  147.821   11.418  256.192   38.394   0.0000   0.0000  256.192   38.394  ?   ?   147.821   11.418 0.000000 11.41848 
1 1 1  -12  -19   22 o  108.292   6.8243  135.918   16.856   0.0000   0.0000  135.918   16.856  ?   ?   108.292   6.8243 0.000000 6.824338 
1 1 1  -12  -19   23 o  129.247   7.0131  193.662   20.701   0.0000   0.0000  193.662   20.701  ?   ?   129.247   7.0131 0.000000 7.013096 
1 1 1  -12  -19   24 o   57.470   10.451   39.798   13.262   0.0000   0.0000   39.798   13.262  ?   ?    57.470   10.451 0.000000 10.45117 
1 1 1  -12  -19   25 f  131.175   9.7097  202.337   28.991   0.0000   0.0000  202.337   28.991  ?   ?   131.175   9.7097 0.000000 9.709661 
1 1 1  -12  -19   26 o  110.555   9.8893  144.748   24.799   0.0000   0.0000  144.748   24.799  ?   ?   110.555   9.8893 0.000000 9.889281 
1 1 1  -12  -19   27 o  205.118   7.8313  492.292   36.757   0.0000   0.0000  492.292   36.757  ?   ?   205.118   7.8313 0.000000 7.831299 
1 1 1  -12  -19   28 o  122.700   7.6188  177.129   21.325   0.0000   0.0000  177.129   21.325  ?   ?   122.700   7.6188 0.000000 7.618836 
1 1 1  -12  -19   29 o   57.517   9.6095   40.547   12.224   0.0000   0.0000   40.547   12.224  ?   ?    57.517   9.6095 0.000000 9.609531 
1 1 1  -12  -19   30 o  152.081   7.5374  274.574   26.196   0.0000   0.0000  274.574   26.196  ?   ?   152.081   7.5374 0.000000 7.537422 
1 1 1  -12  -19   31 o   32.156   14.614  -6.1633   23.502   0.0000   0.0000  -6.1633   23.502  ?   ?    32.156   14.614 0.000000 14.61367 
1 1 1  -12  -19   32 o   72.476   18.653   80.268   31.173   0.0000   0.0000   80.268   31.173  ?   ?    72.476   18.653 0.000000 18.65322 
1 1 1  -12  -19   33 o   36.006   10.752   16.991   9.5516   0.0000   0.0000   16.991   9.5516  ?   ?    36.006   10.752 0.000000 10.75241 
1 1 1  -12  -19   34 o   69.824   8.8305   61.646   13.819   0.0000   0.0000   61.646   13.819  ?   ?    69.824   8.8305 0.000000 8.830452 
1 1 1  -12  -19   35 o   50.579   12.781   36.875   14.823   0.0000   0.0000   36.875   14.823  ?   ?    50.579   12.781 0.000000 12.78062 
1 1 1  -12  -19   36 o   28.133   11.200   8.2738   10.835   0.0000   0.0000   8.2738   10.835  ?   ?    28.133   11.200 0.000000 11.19991 
1 1 1  -12  -19   37 o   16.392   7.9298 -11.9217   9.1083   0.0000   0.0000 -11.9217   9.1083  ?   ?    16.392   7.9298 0.000000 7.929756 
1 1 1  -12  -19   38 o   21.919   9.5557   1.5842   9.0273   0.0000   0.0000   1.5842   9.0273  ?   ?    21.919   9.5557 0.000000 9.555719 
1 1 1  -12  -19   39 o   26.172   10.847   6.9994   10.654   0.0000   0.0000   6.9994   10.654  ?   ?    26.172   10.847 0.000000 10.84675 
1 1 1  -12  -18    1 o  357.484   13.625  1470.33  111.453   0.0000   0.0000  1470.33  111.453  ?   ?   357.484   13.625 0.000000 13.62484 
1 1 1  -12  -18    2 o  464.066   11.946  2474.76  126.977   0.0000   0.0000  2474.76  126.977  ?   ?   464.066   11.946 0.000000 11.94556 
1 1 1  -12  -18    3 o  348.925   9.4672  1398.31   75.657   0.0000   0.0000  1398.31   75.657  ?   ?   348.925   9.4672 0.000000 9.467177 
1 1 1  -12  -18    4 o  515.304   12.703  3051.21  150.065   0.0000   0.0000  3051.21  150.065  ?   ?   515.304   12.703 0.000000 12.70329 
1 1 1  -12  -18    5 o  458.350   11.295  2413.19  118.679   0.0000   0.0000  2413.19  118.679  ?   ?   458.350   11.295 0.000000 11.29481 
1 1 1  -12  -18    6 o  736.442   17.419  6251.99  294.082   0.0000   0.0000  6251.99  294.082  ?   ?   736.442   17.419 0.000000 17.41927 
1 1 1  -12  -18    7 o  617.074   14.843  4385.26  209.968   0.0000   0.0000  4385.26  209.968  ?   ?   617.074   14.843 0.000000 14.84282 
1 1 1  -12  -18    8 o  362.089   10.233  1507.94   84.853   0.0000   0.0000  1507.94   84.853  ?   ?   362.089   10.233 0.000000 10.23261 
1 1 1  -12  -18    9 o  111.191   11.181  143.655   28.114   0.0000   0.0000  143.655   28.114  ?   ?   111.191   11.181 0.000000 11.18093 
1 1 1  -12  -18   10 o  231.040   11.740  616.314   61.976   0.0000   0.0000  616.314   61.976  ?   ?   231.040   11.740 0.000000 11.73989 
1 1 1  -12  -18   11 o  219.305   7.6177  553.212   38.239   0.0000   0.0000  553.212   38.239  ?   ?   219.305   7.6177 0.000000 7.617657 
1 1 1  -12  -18   12 o  243.447   7.9755  682.045   44.451   0.0000   0.0000  682.045   44.451  ?   ?   243.447   7.9755 0.000000 7.975529 
1 1 1  -12  -18   13 o  355.191   9.8479  1454.57   80.110   0.0000   0.0000  1454.57   80.110  ?   ?   355.191   9.8479 0.000000 9.847929 
1 1 1  -12  -18   14 o   95.113   8.7643  105.040   18.895   0.0000   0.0000  105.040   18.895  ?   ?    95.113   8.7643 0.000000 8.764283 
1 1 1  -12  -18   15 o  125.806   8.7586  183.224   25.102   0.0000   0.0000  183.224   25.102  ?   ?   125.806   8.7586 0.000000 8.758594 
1 1 1  -12  -18   16 o   42.719   9.8676   21.909   9.4689   0.0000   0.0000   21.909   9.4689  ?   ?    42.719   9.8676 0.000000 9.867640 
1 1 1  -12  -18   17 o  249.181   8.1373  716.420   46.421   0.0000   0.0000  716.420   46.421  ?   ?   249.181   8.1373 0.000000 8.137346 
1 1 1  -12  -18   18 o  122.542   6.8112  173.420   19.059   0.0000   0.0000  173.420   19.059  ?   ?   122.542   6.8112 0.000000 6.811228 
1 1 1  -12  -18   19 o  127.016   6.8808  186.408   19.961   0.0000   0.0000  186.408   19.961  ?   ?   127.016   6.8808 0.000000 6.880818 
1 1 1  -12  -18   20 f  210.390   10.057  514.724   48.366   0.0000   0.0000  514.724   48.366  ?   ?   210.390   10.057 0.000000 10.05722 
1 1 1  -12  -18   21 o  370.922   15.418  1629.65  130.813   0.0000   0.0000  1629.65  130.813  ?   ?   370.922   15.418 0.000000 15.41764 
1 1 1  -12  -18   22 o  101.932   12.316  123.351   28.196   0.0000   0.0000  123.351   28.196  ?   ?   101.932   12.316 0.000000 12.31598 
1 1 1  -12  -18   23 o  315.350   9.2060  1156.31   66.481   0.0000   0.0000  1156.31   66.481  ?   ?   315.350   9.2060 0.000000 9.206036 
1 1 1  -12  -18   24 o  141.398   6.9786  231.728   22.551   0.0000   0.0000  231.728   22.551  ?   ?   141.398   6.9786 0.000000 6.978613 
1 1 1  -12  -18   25 o  144.279   7.5366  241.981   24.841   0.0000   0.0000  241.981   24.841  ?   ?   144.279   7.5366 0.000000 7.536561 
1 1 1  -12  -18   26 o  117.109   9.4473  161.481   25.147   0.0000   0.0000  161.481   25.147  ?   ?   117.109   9.4473 0.000000 9.447257 
1 1 1  -12  -18   27 f  183.445   7.7134  392.874   32.365   0.0000   0.0000  392.874   32.365  ?   ?   183.445   7.7134 0.000000 7.713401 
1 1 1  -12  -18   28 o   43.428   10.620   23.322   10.483   0.0000   0.0000   23.322   10.483  ?   ?    43.428   10.620 0.000000 10.61997 
1 1 1  -12  -18   29 o   82.256   8.3178   80.633   15.469   0.0000   0.0000   80.633   15.469  ?   ?    82.256   8.3178 0.000000 8.317758 
1 1 1  -12  -18   30 f  133.751   7.5729  211.947   23.125   0.0000   0.0000  211.947   23.125  ?   ?   133.751   7.5729 0.000000 7.572930 
1 1 1  -12  -18   31 o   76.438   8.3905   70.731   14.461   0.0000   0.0000   70.731   14.461  ?   ?    76.438   8.3905 0.000000 8.390494 
1 1 1  -12  -18   32 o   71.882   18.560   77.375   30.794   0.0000   0.0000   77.375   30.794  ?   ?    71.882   18.560 0.000000 18.55970 
1 1 1  -12  -18   33 o   78.084   18.544   93.885   32.699   0.0000   0.0000   93.885   32.699  ?   ?    78.084   18.544 0.000000 18.54443 
1 1 1  -12  -18   34 o   58.955   9.2105   44.189   12.041   0.0000   0.0000   44.189   12.041  ?   ?    58.955   9.2105 0.000000 9.210544 
1 1 1  -12  -18   35 o   33.544   11.210   14.880   10.126   0.0000   0.0000   14.880   10.126  ?   ?    33.544   11.210 0.000000 11.21042 
1 1 1  -12  -18   36 o   18.537   8.7600  -8.6500   9.7951   0.0000   0.0000  -8.6500   9.7951  ?   ?    18.537   8.7600 0.000000 8.759980 
1 1 1  -12  -18   37 o   26.277   10.914   5.6909   10.818   0.0000   0.0000   5.6909   10.818  ?   ?    26.277   10.914 0.000000 10.91372 
1 1 1  -12  -18   38 o   32.422   11.631   14.923   10.986   0.0000   0.0000   14.923   10.986  ?   ?    32.422   11.631 0.000000 11.63126 
1 1 1  -12  -18   39 o   38.818   17.105   29.050   29.625   0.0000   0.0000   29.050   29.625  ?   ?    38.818   17.105 0.000000 17.10475 
1 1 1  -12  -17    1 o  794.500   26.398  7298.88  480.133   0.0000   0.0000  7298.88  480.133  ?   ?   794.500   26.398 0.000000 26.39806 
1 1 1  -12  -17    2 o   95.397   8.8651  105.307   19.165   0.0000   0.0000  105.307   19.165  ?   ?    95.397   8.8651 0.000000 8.865050 
1 1 1  -12  -17    3 o  555.062   13.494  3539.34  171.705   0.0000   0.0000  3539.34  171.705  ?   ?   555.062   13.494 0.000000 13.49401 
1 1 1  -12  -17    4 o  415.577   10.738  1983.91  102.214   0.0000   0.0000  1983.91  102.214  ?   ?   415.577   10.738 0.000000 10.73798 
1 1 1  -12  -17    5 o  420.383   10.945  2030.51  105.385   0.0000   0.0000  2030.51  105.385  ?   ?   420.383   10.945 0.000000 10.94471 
1 1 1  -12  -17    6 o  329.399   9.2216  1246.35   69.566   0.0000   0.0000  1246.35   69.566  ?   ?   329.399   9.2216 0.000000 9.221584 
1 1 1  -12  -17    7 o  152.660   7.0241  267.928   24.516   0.0000   0.0000  267.928   24.516  ?   ?   152.660   7.0241 0.000000 7.024113 
1 1 1  -12  -17    8 o  369.250   10.203  1567.39   86.287   0.0000   0.0000  1567.39   86.287  ?   ?   369.250   10.203 0.000000 10.20332 
1 1 1  -12  -17    9 o  439.052   11.568  2218.34  116.330   0.0000   0.0000  2218.34  116.330  ?   ?   439.052   11.568 0.000000 11.56792 
1 1 1  -12  -17   10 o  479.396   17.641  2661.72  193.545   0.0000   0.0000  2661.72  193.545  ?   ?   479.396   17.641 0.000000 17.64131 
1 1 1  -12  -17   11 o  361.832   14.563  1513.99  120.549   0.0000   0.0000  1513.99  120.549  ?   ?   361.832   14.563 0.000000 14.56283 
1 1 1  -12  -17   12 f  334.806   9.5249  1290.58   73.032   0.0000   0.0000  1290.58   73.032  ?   ?   334.806   9.5249 0.000000 9.524945 
1 1 1  -12  -17   13 o  247.308   8.1168  703.954   45.955   0.0000   0.0000  703.954   45.955  ?   ?   247.308   8.1168 0.000000 8.116761 
1 1 1  -12  -17   14 o  229.175   7.8234  604.676   41.042   0.0000   0.0000  604.676   41.042  ?   ?   229.175   7.8234 0.000000 7.823446 
1 1 1  -12  -17   15 o  159.256   9.2313  293.186   33.558   0.0000   0.0000  293.186   33.558  ?   ?   159.256   9.2313 0.000000 9.231269 
1 1 1  -12  -17   16 o  237.175   10.579  650.977   57.376   0.0000   0.0000  650.977   57.376  ?   ?   237.175   10.579 0.000000 10.57936 
1 1 1  -12  -17   17 o  280.020   8.5257  904.596   54.665   0.0000   0.0000  904.596   54.665  ?   ?   280.020   8.5257 0.000000 8.525668 
1 1 1  -12  -17   18 o  140.861   6.8942  228.913   22.195   0.0000   0.0000  228.913   22.195  ?   ?   140.861   6.8942 0.000000 6.894210 
1 1 1  -12  -17   20 o  415.848   11.014  2010.51  104.903   0.0000   0.0000  2010.51  104.903  ?   ?   415.848   11.014 0.000000 11.01382 
1 1 1  -12  -17   21 o  222.369   7.7357  571.668   39.374   0.0000   0.0000  571.668   39.374  ?   ?   222.369   7.7357 0.000000 7.735689 
1 1 1  -12  -17   22 o  255.059   12.796  764.072   74.582   0.0000   0.0000  764.072   74.582  ?   ?   255.059   12.796 0.000000 12.79631 
1 1 1  -12  -17   23 o  116.822   11.996  161.318   31.670   0.0000   0.0000  161.318   31.670  ?   ?   116.822   11.996 0.000000 11.99591 
1 1 1  -12  -17   24 o  237.886   7.9388  656.139   43.233   0.0000   0.0000  656.139   43.233  ?   ?   237.886   7.9388 0.000000 7.938751 
1 1 1  -12  -17   25 o   50.038   9.6296   30.142   10.645   0.0000   0.0000   30.142   10.645  ?   ?    50.038   9.6296 0.000000 9.629621 
1 1 1  -12  -17   26 o   88.311   7.8897   91.261   15.804   0.0000   0.0000   91.261   15.804  ?   ?    88.311   7.8897 0.000000 7.889664 
1 1 1  -12  -17   27 o  103.390   9.5376  126.358   22.351   0.0000   0.0000  126.358   22.351  ?   ?   103.390   9.5376 0.000000 9.537575 
1 1 1  -12  -17   28 o  116.881   7.4617  159.932   19.889   0.0000   0.0000  159.932   19.889  ?   ?   116.881   7.4617 0.000000 7.461694 
1 1 1  -12  -17   29 o  113.487   7.5258  151.519   19.469   0.0000   0.0000  151.519   19.469  ?   ?   113.487   7.5258 0.000000 7.525824 
1 1 1  -12  -17   30 f  154.816   7.6194  283.123   26.959   0.0000   0.0000  283.123   26.959  ?   ?   154.816   7.6194 0.000000 7.619395 
1 1 1  -12  -17   31 o  123.559   14.750  199.046   40.955   0.0000   0.0000  199.046   40.955  ?   ?   123.559   14.750 0.000000 14.74989 
1 1 1  -12  -17   32 f  110.601   7.6904  146.668   19.377   0.0000   0.0000  146.668   19.377  ?   ?   110.601   7.6904 0.000000 7.690439 
1 1 1  -12  -17   33 o   48.440   18.077   33.268   26.940   0.0000   0.0000   33.268   26.940  ?   ?    48.440   18.077 0.000000 18.07697 
1 1 1  -12  -17   34 o   48.716   18.252   36.435   27.518   0.0000   0.0000   36.435   27.518  ?   ?    48.716   18.252 0.000000 18.25160 
1 1 1  -12  -17   35 o   18.789   8.4840  -2.7700   7.7687   0.0000   0.0000  -2.7700   7.7687  ?   ?    18.789   8.4840 0.000000 8.484021 
1 1 1  -12  -17   36 o   25.129   10.597   3.6064   10.437   0.0000   0.0000   3.6064   10.437  ?   ?    25.129   10.597 0.000000 10.59696 
1 1 1  -12  -17   37 o   21.045   9.6290  -3.9288   10.427   0.0000   0.0000  -3.9288   10.427  ?   ?    21.045   9.6290 0.000000 9.628957 
1 1 1  -12  -17   38 o   0.0000   0.0000 -28.0502   6.5534   0.0000   0.0000 -28.0502   6.5534  ?   ?    0.0000   0.0000 0.000000 0.000000 
1 1 1  -12  -17   39 o   34.067   12.389   17.275   12.516   0.0000   0.0000   17.275   12.516  ?   ?    34.067   12.389 0.000000 12.38866 
1 1 1  -12  -16    1 o  300.661   8.8014  1037.84   60.598   0.0000   0.0000  1037.84   60.598  ?   ?   300.661   8.8014 0.000000 8.801382 
1 1 1  -12  -16    2 o  1051.47   34.462 12842.50  829.555   0.0000   0.0000 12842.50  829.555  ?   ?   1051.47   34.462 0.000000 34.46162 
1 1 1  -12  -16    3 o  698.472   23.448  5631.87  374.916   0.0000   0.0000  5631.87  374.916  ?   ?   698.472   23.448 0.000000 23.44780 
1 1 1  -12  -16    4 o  366.365   10.023  1541.44   84.097   0.0000   0.0000  1541.44   84.097  ?   ?   366.365   10.023 0.000000 10.02252 
1 1 1  -12  -16    5 o  891.670   20.723  9162.67  423.592   0.0000   0.0000  9162.67  423.592  ?   ?   891.670   20.723 0.000000 20.72260 
1 1 1  -12  -16    6 o  312.272   9.0022  1119.91   64.376   0.0000   0.0000  1119.91   64.376  ?   ?   312.272   9.0022 0.000000 9.002196 
1 1 1  -12  -16    7 o  648.270   15.482  4834.91  230.077   0.0000   0.0000  4834.91  230.077  ?   ?   648.270   15.482 0.000000 15.48168 
1 1 1  -12  -16    8 o  257.569   8.1475  762.074   48.048   0.0000   0.0000  762.074   48.048  ?   ?   257.569   8.1475 0.000000 8.147520 
1 1 1  -12  -16    9 o  147.409   7.0400  249.888   23.721   0.0000   0.0000  249.888   23.721  ?   ?   147.409   7.0400 0.000000 7.039955 
1 1 1  -12  -16   10 o  251.381   8.3826  726.389   48.240   0.0000   0.0000  726.389   48.240  ?   ?   251.381   8.3826 0.000000 8.382629 
1 1 1  -12  -16   11 o  508.773   18.479  3000.87  215.167   0.0000   0.0000  3000.87  215.167  ?   ?   508.773   18.479 0.000000 18.47880 
1 1 1  -12  -16   12 o  180.777   11.075  377.596   45.678   0.0000   0.0000  377.596   45.678  ?   ?   180.777   11.075 0.000000 11.07538 
1 1 1  -12  -16   13 o  413.215   10.980  1968.23  103.916   0.0000   0.0000  1968.23  103.916  ?   ?   413.215   10.980 0.000000 10.97970 
1 1 1  -12  -16   14 o  177.989   7.1231  364.587   29.006   0.0000   0.0000  364.587   29.006  ?   ?   177.989   7.1231 0.000000 7.123108 
1 1 1  -12  -16   15 o  206.215   7.5915  489.630   35.826   0.0000   0.0000  489.630   35.826  ?   ?   206.215   7.5915 0.000000 7.591467 
1 1 1  -12  -16   16 o  715.226   24.572  6091.96  402.280   0.0000   0.0000  6091.96  402.280  ?   ?   715.226   24.572 0.000000 24.57150 
1 1 1  -12  -16   17 o  195.031   9.7086  439.937   43.270   0.0000   0.0000  439.937   43.270  ?   ?   195.031   9.7086 0.000000 9.708588 
1 1 1  -12  -16   19 o  206.518   7.5966  492.090   35.903   0.0000   0.0000  492.090   35.903  ?   ?   206.518   7.5966 0.000000 7.596600 
1 1 1  -12  -16   20 o  213.113   7.6502  524.390   37.314   0.0000   0.0000  524.390   37.314  ?   ?   213.113   7.6502 0.000000 7.650171 
1 1 1  -12  -16   21 o  201.507   7.3856  468.973   34.059   0.0000   0.0000  468.973   34.059  ?   ?   201.507   7.3856 0.000000 7.385555 
1 1 1  -12  -16   22 o   82.808   6.9807   79.637   13.128   0.0000   0.0000   79.637   13.128  ?   ?    82.808   6.9807 0.000000 6.980673 
1 1 1  -12  -16   23 o  126.816   11.768  189.382   33.823   0.0000   0.0000  189.382   33.823  ?   ?   126.816   11.768 0.000000 11.76847 
1 1 1  -12  -16   24 o  386.836   16.090  1786.23  142.374   0.0000   0.0000  1786.23  142.374  ?   ?   386.836   16.090 0.000000 16.08996 
1 1 1  -12  -16   25 o  185.090   7.4697  397.134   31.629   0.0000   0.0000  397.134   31.629  ?   ?   185.090   7.4697 0.000000 7.469654 
1 1 1  -12  -16   26 o  133.817   7.1217  207.855   21.768   0.0000   0.0000  207.855   21.768  ?   ?   133.817   7.1217 0.000000 7.121699 
1 1 1  -12  -16   27 o   31.588   10.801   10.890   9.4019   0.0000   0.0000   10.890   9.4019  ?   ?    31.588   10.801 0.000000 10.80128 
1 1 1  -12  -16   28 o   86.859   9.9185   89.932   19.396   0.0000   0.0000   89.932   19.396  ?   ?    86.859   9.9185 0.000000 9.918535 
1 1 1  -12  -16   29 o  135.672   7.4541  215.744   23.095   0.0000   0.0000  215.744   23.095  ?   ?   135.672   7.4541 0.000000 7.454092 
1 1 1  -12  -16   30 o  179.708   7.5993  380.327   31.236   0.0000   0.0000  380.327   31.236  ?   ?   179.708   7.5993 0.000000 7.599283 
1 1 1  -12  -16   31 o   13.652   6.6511 -11.7440   6.7133   0.0000   0.0000 -11.7440   6.7133  ?   ?    13.652   6.6511 0.000000 6.651084 
1 1 1  -12  -16   32 o   58.146   9.4715   41.861   12.191   0.0000   0.0000   41.861   12.191  ?   ?    58.146   9.4715 0.000000 9.471512 
1 1 1  -12  -16   33 o   71.557   8.5207   62.674   13.703   0.0000   0.0000   62.674   13.703  ?   ?    71.557   8.5207 0.000000 8.520747 
1 1 1  -12  -16   34 o   45.073   17.627   27.594   26.412   0.0000   0.0000   27.594   26.412  ?   ?    45.073   17.627 0.000000 17.62707 
1 1 1  -12  -16   35 o   55.342   18.875   51.579   28.706   0.0000   0.0000   51.579   28.706  ?   ?    55.342   18.875 0.000000 18.87490 
1 1 1  -12  -16   36 o   34.596   11.596   15.955   10.834   0.0000   0.0000   15.955   10.834  ?   ?    34.596   11.596 0.000000 11.59611 
1 1 1  -12  -16   37 o   34.022   11.665   15.615   10.966   0.0000   0.0000   15.615   10.966  ?   ?    34.022   11.665 0.000000 11.66455 
1 1 1  -12  -16   39 o   71.317   9.7277   68.811   15.490   0.0000   0.0000   68.811   15.490  ?   ?    71.317   9.7277 0.000000 9.727714 
1 1 1  -12  -16   40 o   40.597   12.264   25.265   12.374   0.0000   0.0000   25.265   12.374  ?   ?    40.597   12.264 0.000000 12.26447 
1 1 1  -12  -15    1 o  879.722   29.276  8950.13  589.583   0.0000   0.0000  8950.13  589.583  ?   ?   879.722   29.276 0.000000 29.27557 
1 1 1  -12  -15    2 o  673.189   15.900  5207.00  245.371   0.0000   0.0000  5207.00  245.371  ?   ?   673.189   15.900 0.000000 15.89962 
1 1 1  -12  -15    3 o  453.213   16.271  2363.59  168.778   0.0000   0.0000  2363.59  168.778  ?   ?   453.213   16.271 0.000000 16.27123 
1 1 1  -12  -15    4 o  450.688   16.181  2337.60  166.908   0.0000   0.0000  2337.60  166.908  ?   ?   450.688   16.181 0.000000 16.18108 
1 1 1  -12  -15    5 o  533.310   13.157  3266.42  160.853   0.0000   0.0000  3266.42  160.853  ?   ?   533.310   13.157 0.000000 13.15680 
1 1 1  -12  -15    6 o  632.153   15.270  4593.58  221.292   0.0000   0.0000  4593.58  221.292  ?   ?   632.153   15.270 0.000000 15.27021 
1 1 1  -12  -15    7 o  274.575   8.4862  865.822   53.352   0.0000   0.0000  865.822   53.352  ?   ?   274.575   8.4862 0.000000 8.486160 
1 1 1  -12  -15    8 o  241.931   7.6656  672.165   42.461   0.0000   0.0000  672.165   42.461  ?   ?   241.931   7.6656 0.000000 7.665646 
1 1 1  -12  -15    9 o  456.492   11.738  2395.94  122.733   0.0000   0.0000  2395.94  122.733  ?   ?   456.492   11.738 0.000000 11.73790 
1 1 1  -12  -15   10 o  786.801   18.642  7147.62  336.241   0.0000   0.0000  7147.62  336.241  ?   ?   786.801   18.642 0.000000 18.64174 
1 1 1  -12  -15   11 o  826.515   19.908  7909.29  377.204   0.0000   0.0000  7909.29  377.204  ?   ?   826.515   19.908 0.000000 19.90796 
1 1 1  -12  -15   12 o  189.981   11.163  416.701   48.405   0.0000   0.0000  416.701   48.405  ?   ?   189.981   11.163 0.000000 11.16340 
1 1 1  -12  -15   13 o  337.529   14.007  1317.41  108.148   0.0000   0.0000  1317.41  108.148  ?   ?   337.529   14.007 0.000000 14.00728 
1 1 1  -12  -15   14 o  105.627   6.9210  128.694   16.666   0.0000   0.0000  128.694   16.666  ?   ?   105.627   6.9210 0.000000 6.921020 
1 1 1  -12  -15   15 o  241.100   12.018  672.708   66.215   0.0000   0.0000  672.708   66.215  ?   ?   241.100   12.018 0.000000 12.01797 
1 1 1  -12  -15   16 o  482.353   12.038  2688.98  133.109   0.0000   0.0000  2688.98  133.109  ?   ?   482.353   12.038 0.000000 12.03771 
1 1 1  -12  -15   18 o  208.550   10.032  503.311   47.822   0.0000   0.0000  503.311   47.822  ?   ?   208.550   10.032 0.000000 10.03223 
1 1 1  -12  -15   19 o  224.059   7.7165  578.966   39.576   0.0000   0.0000  578.966   39.576  ?   ?   224.059   7.7165 0.000000 7.716501 
1 1 1  -12  -15   20 o  119.276   6.7805  164.307   18.464   0.0000   0.0000  164.307   18.464  ?   ?   119.276   6.7805 0.000000 6.780466 
1 1 1  -12  -15   21 o  214.905   7.5655  533.284   37.214   0.0000   0.0000  533.284   37.214  ?   ?   214.905   7.5655 0.000000 7.565474 
1 1 1  -12  -15   22 o  127.250   11.477  189.965   33.121   0.0000   0.0000  189.965   33.121  ?   ?   127.250   11.477 0.000000 11.47703 
1 1 1  -12  -15   23 o  162.783   7.2033  306.372   26.814   0.0000   0.0000  306.372   26.814  ?   ?   162.783   7.2033 0.000000 7.203314 
1 1 1  -12  -15   24 o  235.134   12.629  650.018   67.825   0.0000   0.0000  650.018   67.825  ?   ?   235.134   12.629 0.000000 12.62914 
1 1 1  -12  -15   25 o  142.285   12.470  239.580   40.266   0.0000   0.0000  239.580   40.266  ?   ?   142.285   12.470 0.000000 12.47047 
1 1 1  -12  -15   26 o  138.378   7.1415  222.108   22.578   0.0000   0.0000  222.108   22.578  ?   ?   138.378   7.1415 0.000000 7.141519 
1 1 1  -12  -15   27 o   97.292   7.3510  110.359   16.274   0.0000   0.0000  110.359   16.274  ?   ?    97.292   7.3510 0.000000 7.351035 
1 1 1  -12  -15   28 o   47.500   10.942   27.672   11.669   0.0000   0.0000   27.672   11.669  ?   ?    47.500   10.942 0.000000 10.94151 
1 1 1  -12  -15   29 o   34.518   12.245   12.766   12.143   0.0000   0.0000   12.766   12.143  ?   ?    34.518   12.245 0.000000 12.24516 
1 1 1  -12  -15   30 o   24.979   10.082   3.7125   8.9077   0.0000   0.0000   3.7125   8.9077  ?   ?    24.979   10.082 0.000000 10.08249 
1 1 1  -12  -15   31 o  117.482   7.3716  163.037   19.753   0.0000   0.0000  163.037   19.753  ?   ?   117.482   7.3716 0.000000 7.371603 
1 1 1  -12  -15   32 o   33.391   10.832   13.510   9.4786   0.0000   0.0000   13.510   9.4786  ?   ?    33.391   10.832 0.000000 10.83152 
1 1 1  -12  -15   33 o  102.701   7.6840  126.614   17.960   0.0000   0.0000  126.614   17.960  ?   ?   102.701   7.6840 0.000000 7.683963 
1 1 1  -12  -15   34 o   45.252   10.195   26.392   10.322   0.0000   0.0000   26.392   10.322  ?   ?    45.252   10.195 0.000000 10.19502 
1 1 1  -12  -15   35 o   45.618   18.428   29.381   29.784   0.0000   0.0000   29.381   29.784  ?   ?    45.618   18.428 0.000000 18.42811 
1 1 1  -12  -15   36 o   22.696   11.164 -32.5556   20.332   0.0000   0.0000 -32.5556   20.332  ?   ?    22.696   11.164 0.000000 11.16384 
1 1 1  -12  -15   37 o   73.927   19.655   96.585   33.882   0.0000   0.0000   96.585   33.882  ?   ?    73.927   19.655 0.000000 19.65537 
1 1 1  -12  -15   38 o   30.173   11.434   11.178   10.869   0.0000   0.0000   11.178   10.869  ?   ?    30.173   11.434 0.000000 11.43420 
1 1 1  -12  -15   39 o   28.697   11.464   9.3548   11.393   0.0000   0.0000   9.3548   11.393  ?   ?    28.697   11.464 0.000000 11.46449 
1 1 1  -12  -15   40 o   21.646   9.6370  -0.2758   9.6440   0.0000   0.0000  -0.2758   9.6440  ?   ?    21.646   9.6370 0.000000 9.636958 
1 1 1  -12  -14    1 o  400.390   10.671  1840.64   97.855  1862.99  136.908  1817.30  139.915  402.498   14.863  397.479   15.384 5.019348 21.39127 
1 1 1  -12  -14    2 f  699.347   23.783  5640.52  380.731   0.0000   0.0000  5640.52  380.731  ?   ?   699.347   23.783 0.000000 23.78254 
1 1 1  -12  -14    3 o  268.263   8.2683  826.182   50.788   0.0000   0.0000  826.182   50.788  ?   ?   268.263   8.2683 0.000000 8.268349 
1 1 1  -12  -14    4 o  340.267   13.242  1331.36  103.099   0.0000   0.0000  1331.36  103.099  ?   ?   340.267   13.242 0.000000 13.24232 
1 1 1  -12  -14    5 o  766.491   25.526  6786.51  447.906   0.0000   0.0000  6786.51  447.906  ?   ?   766.491   25.526 0.000000 25.52625 
1 1 1  -12  -14    6 o  502.591   12.534  2900.34  144.416   0.0000   0.0000  2900.34  144.416  ?   ?   502.591   12.534 0.000000 12.53433 
1 1 1  -12  -14    7 o  721.520   17.081  5988.22  282.520   0.0000   0.0000  5988.22  282.520  ?   ?   721.520   17.081 0.000000 17.08054 
1 1 1  -12  -14    8 o  375.289   10.091  1617.76   86.740   0.0000   0.0000  1617.76   86.740  ?   ?   375.289   10.091 0.000000 10.09130 
1 1 1  -12  -14    9 o  291.685   8.7500  977.234   58.442   0.0000   0.0000  977.234   58.442  ?   ?   291.685   8.7500 0.000000 8.749986 
1 1 1  -12  -14   10 o  494.627   12.807  2814.53  145.096   0.0000   0.0000  2814.53  145.096  ?   ?   494.627   12.807 0.000000 12.80686 
1 1 1  -12  -14   11 o  391.659   10.794  1764.11   96.821   0.0000   0.0000  1764.11   96.821  ?   ?   391.659   10.794 0.000000 10.79385 
1 1 1  -12  -14   12 o  223.585   7.7262  574.603   39.542   0.0000   0.0000  574.603   39.542  ?   ?   223.585   7.7262 0.000000 7.726187 
1 1 1  -12  -14   13 o  491.506   18.040  2801.88  202.916   0.0000   0.0000  2801.88  202.916  ?   ?   491.506   18.040 0.000000 18.03953 
1 1 1  -12  -14   14 o  259.828   12.347  780.090   73.333   0.0000   0.0000  780.090   73.333  ?   ?   259.828   12.347 0.000000 12.34693 
1 1 1  -12  -14   15 o  157.647   7.1511  286.108   25.777   0.0000   0.0000  286.108   25.777  ?   ?   157.647   7.1511 0.000000 7.151142 
1 1 1  -12  -14   17 o  462.657   11.955  2476.16  126.686   0.0000   0.0000  2476.16  126.686  ?   ?   462.657   11.955 0.000000 11.95461 
1 1 1  -12  -14   18 o  495.409   17.572  2875.18  199.249   0.0000   0.0000  2875.18  199.249  ?   ?   495.409   17.572 0.000000 17.57199 
1 1 1  -12  -14   19 o  384.300   14.358  1721.87  126.273   0.0000   0.0000  1721.87  126.273  ?   ?   384.300   14.358 0.000000 14.35840 
1 1 1  -12  -14   20 o  282.615   8.6741  922.458   56.131   0.0000   0.0000  922.458   56.131  ?   ?   282.615   8.6741 0.000000 8.674136 
1 1 1  -12  -14   21 o  162.963   6.9880  306.456   26.045   0.0000   0.0000  306.456   26.045  ?   ?   162.963   6.9880 0.000000 6.988015 
1 1 1  -12  -14   22 o  174.378   7.1778  351.138   28.632   0.0000   0.0000  351.138   28.632  ?   ?   174.378   7.1778 0.000000 7.177844 
1 1 1  -12  -14   23 o  215.593   7.6022  537.225   37.514   0.0000   0.0000  537.225   37.514  ?   ?   215.593   7.6022 0.000000 7.602192 
1 1 1  -12  -14   24 o   71.402   7.3733   59.475   11.895   0.0000   0.0000   59.475   11.895  ?   ?    71.402   7.3733 0.000000 7.373274 
1 1 1  -12  -14   25 o  171.833   11.989  347.373   46.930   0.0000   0.0000  347.373   46.930  ?   ?   171.833   11.989 0.000000 11.98893 
1 1 1  -12  -14   26 o   98.249   13.226  115.821   29.034   0.0000   0.0000  115.821   29.034  ?   ?    98.249   13.226 0.000000 13.22636 
1 1 1  -12  -14   27 o  118.846   7.1770  164.114   19.463   0.0000   0.0000  164.114   19.463  ?   ?   118.846   7.1770 0.000000 7.177045 
1 1 1  -12  -14   28 o  170.842   7.5006  339.654   29.304   0.0000   0.0000  339.654   29.304  ?   ?   170.842   7.5006 0.000000 7.500581 
1 1 1  -12  -14   29 o  109.375   7.6973  140.173   19.177   0.0000   0.0000  140.173   19.177  ?   ?   109.375   7.6973 0.000000 7.697325 
1 1 1  -12  -14   30 o   63.778   11.059   49.949   15.584   0.0000   0.0000   49.949   15.584  ?   ?    63.778   11.059 0.000000 11.05946 
1 1 1  -12  -14   31 o   79.149   7.8398   74.491   14.038   0.0000   0.0000   74.491   14.038  ?   ?    79.149   7.8398 0.000000 7.839826 
1 1 1  -12  -14   32 o   69.615   8.1093   58.273   12.699   0.0000   0.0000   58.273   12.699  ?   ?    69.615   8.1093 0.000000 8.109273 
1 1 1  -12  -14   33 o   51.053   9.7087   32.624   10.948   0.0000   0.0000   32.624   10.948  ?   ?    51.053   9.7087 0.000000 9.708698 
1 1 1  -12  -14   34 o   30.464   10.244   11.149   8.4540   0.0000   0.0000   11.149   8.4540  ?   ?    30.464   10.244 0.000000 10.24407 
1 1 1  -12  -14   35 o   24.623   9.8766   4.6573   8.4904   0.0000   0.0000   4.6573   8.4904  ?   ?    24.623   9.8766 0.000000 9.876614 
1 1 1  -12  -14   36 o   42.222   17.724   22.378   28.987   0.0000   0.0000   22.378   28.987  ?   ?    42.222   17.724 0.000000 17.72419 
1 1 1  -12  -14   38 o   35.422   11.631   17.346   10.913   0.0000   0.0000   17.346   10.913  ?   ?    35.422   11.631 0.000000 11.63087 
1 1 1  -12  -14   39 f   21.636   9.6812  -1.0932   9.8633   0.0000   0.0000  -1.0932   9.8633  ?   ?    21.636   9.6812 0.000000 9.681214 
1 1 1  -12  -14   40 o   54.483   12.159   43.576   14.801   0.0000   0.0000   43.576   14.801  ?   ?    54.483   12.159 0.000000 12.15914 
1 1 1  -12  -13    1 o  809.211   19.032  7528.50  353.052  7777.61  497.766  7276.31  500.829  820.910   26.485  793.758   27.565 27.15234 38.22693 
1 1 1  -12  -13    2 o  455.915   11.735  2386.87  122.547  2438.23  171.807  2333.67  174.848  460.412   16.304  450.354   16.966 10.05801 23.52991 
1 1 1  -12  -13    3 o  673.067   16.105  5204.23  248.488  5221.18  349.630  5186.94  353.228  673.045   22.693  670.781   23.005 2.264221 32.31384 
1 1 1  -12  -13    4 f  505.083   12.615  2928.29  146.064   0.0000   0.0000  2928.29  146.064  ?   ?   505.083   12.615 0.000000 12.61485 
1 1 1  -12  -13    5 o  159.390   9.3661  292.444   34.072   0.0000   0.0000  292.444   34.072  ?   ?   159.390   9.3661 0.000000 9.366090 
1 1 1  -12  -13    6 o  527.162   18.372  3200.07  221.683   0.0000   0.0000  3200.07  221.683  ?   ?   527.162   18.372 0.000000 18.37190 
1 1 1  -12  -13    7 o  250.343   8.0795  719.617   46.307   0.0000   0.0000  719.617   46.307  ?   ?   250.343   8.0795 0.000000 8.079499 
1 1 1  -12  -13    8 o  230.890   7.8200  612.210   41.332   0.0000   0.0000  612.210   41.332  ?   ?   230.890   7.8200 0.000000 7.820029 
1 1 1  -12  -13    9 o  197.614   7.3488  448.566   33.233   0.0000   0.0000  448.566   33.233  ?   ?   197.614   7.3488 0.000000 7.348762 
1 1 1  -12  -13   10 o  448.100   11.325  2307.75  116.242   0.0000   0.0000  2307.75  116.242  ?   ?   448.100   11.325 0.000000 11.32494 
1 1 1  -12  -13   11 o  392.861   10.564  1774.15   95.051   0.0000   0.0000  1774.15   95.051  ?   ?   392.861   10.564 0.000000 10.56366 
1 1 1  -12  -13   12 o  302.891   8.9248  1054.48   61.903   0.0000   0.0000  1054.48   61.903  ?   ?   302.891   8.9248 0.000000 8.924788 
1 1 1  -12  -13   13 o  392.101   10.853  1769.59   97.457   0.0000   0.0000  1769.59   97.457  ?   ?   392.101   10.853 0.000000 10.85260 
1 1 1  -12  -13   14 o  508.594   18.560  3004.30  216.028   0.0000   0.0000  3004.30  216.028  ?   ?   508.594   18.560 0.000000 18.55959 
1 1 1  -12  -13   15 o  468.138   17.475  2547.07  187.210   0.0000   0.0000  2547.07  187.210  ?   ?   468.138   17.475 0.000000 17.47505 
1 1 1  -12  -13   16 o  173.537   9.4469  347.681   37.440   0.0000   0.0000  347.681   37.440  ?   ?   173.537   9.4469 0.000000 9.446921 
1 1 1  -12  -13   17 o  312.663   9.1742  1126.72   65.686   0.0000   0.0000  1126.72   65.686  ?   ?   312.663   9.1742 0.000000 9.174201 
1 1 1  -12  -13   18 o  360.315   9.8429  1498.26   81.226   0.0000   0.0000  1498.26   81.226  ?   ?   360.315   9.8429 0.000000 9.842870 
1 1 1  -12  -13   19 o  160.608   9.2089  298.403   33.764   0.0000   0.0000  298.403   33.764  ?   ?   160.608   9.2089 0.000000 9.208861 
1 1 1  -12  -13   20 o  273.040   11.445  865.230   71.479   0.0000   0.0000  865.230   71.479  ?   ?   273.040   11.445 0.000000 11.44508 
1 1 1  -12  -13   21 o  274.955   13.018  882.200   81.819   0.0000   0.0000  882.200   81.819  ?   ?   274.955   13.018 0.000000 13.01757 
1 1 1  -12  -13   22 o  141.064   6.9961  229.822   22.554   0.0000   0.0000  229.822   22.554  ?   ?   141.064   6.9961 0.000000 6.996125 
1 1 1  -12  -13   23 o  175.176   7.0735  354.361   28.347   0.0000   0.0000  354.361   28.347  ?   ?   175.176   7.0735 0.000000 7.073477 
1 1 1  -12  -13   24 o  224.371   10.309  586.010   52.882   0.0000   0.0000  586.010   52.882  ?   ?   224.371   10.309 0.000000 10.30865 
1 1 1  -12  -13   25 f  167.297   7.2493  323.801   27.737   0.0000   0.0000  323.801   27.737  ?   ?   167.297   7.2493 0.000000 7.249339 
1 1 1  -12  -13   26 o   88.091   13.756   93.653   26.872   0.0000   0.0000   93.653   26.872  ?   ?    88.091   13.756 0.000000 13.75617 
1 1 1  -12  -13   27 o   87.104   14.117   92.159   27.225   0.0000   0.0000   92.159   27.225  ?   ?    87.104   14.117 0.000000 14.11723 
1 1 1  -12  -13   28 o   45.007   10.057   24.638   10.115   0.0000   0.0000   24.638   10.115  ?   ?    45.007   10.057 0.000000 10.05742 
1 1 1  -12  -13   29 o   58.622   8.9638   41.111   11.664   0.0000   0.0000   41.111   11.664  ?   ?    58.622   8.9638 0.000000 8.963796 
1 1 1  -12  -13   30 f   67.754   8.7186   54.803   13.228   0.0000   0.0000   54.803   13.228  ?   ?    67.754   8.7186 0.000000 8.718583 
1 1 1  -12  -13   31 o  131.354   9.2130  205.863   27.566   0.0000   0.0000  205.863   27.566  ?   ?   131.354   9.2130 0.000000 9.212977 
1 1 1  -12  -13   32 o   58.060   8.8432   41.004   11.399   0.0000   0.0000   41.004   11.399  ?   ?    58.060   8.8432 0.000000 8.843163 
1 1 1  -12  -13   33 o   36.551   10.311   16.824   9.0127   0.0000   0.0000   16.824   9.0127  ?   ?    36.551   10.311 0.000000 10.31108 
1 1 1  -12  -13   34 o   84.950   7.9681   87.249   15.336   0.0000   0.0000   87.249   15.336  ?   ?    84.950   7.9681 0.000000 7.968077 
1 1 1  -12  -13   35 o   52.662   9.9612   35.429   11.585   0.0000   0.0000   35.429   11.585  ?   ?    52.662   9.9612 0.000000 9.961156 
1 1 1  -12  -13   37 o   43.431   18.171   26.006   30.311   0.0000   0.0000   26.006   30.311  ?   ?    43.431   18.171 0.000000 18.17092 
1 1 1  -12  -13   38 o   28.226   13.392 -13.6295   23.337   0.0000   0.0000 -13.6295   23.337  ?   ?    28.226   13.392 0.000000 13.39242 
1 1 1  -12  -13   39 o   46.630   11.646   31.022   12.411   0.0000   0.0000   31.022   12.411  ?   ?    46.630   11.646 0.000000 11.64599 
1 1 1  -12  -13   40 o   22.625   9.8308   1.4997   9.4885   0.0000   0.0000   1.4997   9.4885  ?   ?    22.625   9.8308 0.000000 9.830839 
1 1 1  -12  -12    1 o  183.371   7.1557  386.172   30.023  370.316   41.614  403.384   43.357  179.378   10.161  187.242   10.139 -7.863846 14.35424 
1 1 1  -12  -12    2 o  675.918   16.237  5248.03  251.588  5572.75  354.400  4918.13  357.216  695.504   22.256  653.075   23.900 42.42877 32.65832 
1 1 1  -12  -12    3 o  1300.10   29.809 19516.63  888.443 20019.13  1254.77 19011.42  1258.14  1311.49   41.788  1277.44   43.024 34.05054 59.97742 
1 1 1  -12  -12    4 o  852.732   19.928  8362.82  389.559  8417.60  549.110  8307.31  552.747  853.657   28.098  847.951   28.476 5.705200 40.00417 
1 1 1  -12  -12    5 o  272.848   12.261  856.170   76.494   0.0000   0.0000  856.170   76.494  ?   ?   272.848   12.261 0.000000 12.26080 
1 1 1  -12  -12    6 o  278.940   11.735  894.573   74.874   0.0000   0.0000  894.573   74.874  ?   ?   278.940   11.735 0.000000 11.73526 
1 1 1  -12  -12    7 o  1159.43   37.915 15648.59  1006.40   0.0000   0.0000 15648.59  1006.40  ?   ?   1159.43   37.915 0.000000 37.91500 
1 1 1  -12  -12    8 o  429.763   11.131  2121.36  109.567   0.0000   0.0000  2121.36  109.567  ?   ?   429.763   11.131 0.000000 11.13059 
1 1 1  -12  -12    9 o  362.841   9.7616  1511.94   81.122   0.0000   0.0000  1511.94   81.122  ?   ?   362.841   9.7616 0.000000 9.761577 
1 1 1  -12  -12   10 o  301.461   8.7465  1043.69   60.382   0.0000   0.0000  1043.69   60.382  ?   ?   301.461   8.7465 0.000000 8.746516 
1 1 1  -12  -12   11 o  626.283   15.136  4513.46  217.307   0.0000   0.0000  4513.46  217.307  ?   ?   626.283   15.136 0.000000 15.13576 
1 1 1  -12  -12   12 o  364.442   10.080  1526.80   84.131   0.0000   0.0000  1526.80   84.131  ?   ?   364.442   10.080 0.000000 10.07964 
1 1 1  -12  -12   13 o  101.054   6.9252  117.744   15.946   0.0000   0.0000  117.744   15.946  ?   ?   101.054   6.9252 0.000000 6.925162 
1 1 1  -12  -12   14 o  274.655   12.668  870.868   79.548   0.0000   0.0000  870.868   79.548  ?   ?   274.655   12.668 0.000000 12.66817 
1 1 1  -12  -12   16 o  374.438   15.031  1625.72  128.759   0.0000   0.0000  1625.72  128.759  ?   ?   374.438   15.031 0.000000 15.03077 
1 1 1  -12  -12   17 o  416.296   10.964  2000.13  104.544   0.0000   0.0000  2000.13  104.544  ?   ?   416.296   10.964 0.000000 10.96419 
1 1 1  -12  -12   18 o  263.515   8.2703  799.932   49.899   0.0000   0.0000  799.932   49.899  ?   ?   263.515   8.2703 0.000000 8.270298 
1 1 1  -12  -12   19 o  180.243   7.3724  374.344   30.398   0.0000   0.0000  374.344   30.398  ?   ?   180.243   7.3724 0.000000 7.372437 
1 1 1  -12  -12   20 o  157.223   9.0447  286.043   32.462   0.0000   0.0000  286.043   32.462  ?   ?   157.223   9.0447 0.000000 9.044701 
1 1 1  -12  -12   21 o   72.909   8.4642   62.121   13.885   0.0000   0.0000   62.121   13.885  ?   ?    72.909   8.4642 0.000000 8.464247 
1 1 1  -12  -12   22 o  258.786   8.2378  773.591   48.809   0.0000   0.0000  773.591   48.809  ?   ?   258.786   8.2378 0.000000 8.237809 
1 1 1  -12  -12   23 o  151.236   6.9723  264.131   24.108   0.0000   0.0000  264.131   24.108  ?   ?   151.236   6.9723 0.000000 6.972280 
1 1 1  -12  -12   24 o  128.427   6.9013  190.680   20.244   0.0000   0.0000  190.680   20.244  ?   ?   128.427   6.9013 0.000000 6.901320 
1 1 1  -12  -12   25 o  192.698   7.4722  429.449   32.946   0.0000   0.0000  429.449   32.946  ?   ?   192.698   7.4722 0.000000 7.472183 
1 1 1  -12  -12   26 o  107.629   6.8844  134.277   16.897   0.0000   0.0000  134.277   16.897  ?   ?   107.629   6.8844 0.000000 6.884430 
1 1 1  -12  -12   27 o   58.802   17.132   42.601   24.499   0.0000   0.0000   42.601   24.499  ?   ?    58.802   17.132 0.000000 17.13244 
1 1 1  -12  -12   28 o   39.939   15.223   14.188   19.334   0.0000   0.0000   14.188   19.334  ?   ?    39.939   15.223 0.000000 15.22288 
1 1 1  -12  -12   29 o  208.531   7.8904  507.015   37.652   0.0000   0.0000  507.015   37.652  ?   ?   208.531   7.8904 0.000000 7.890376 
1 1 1  -12  -12   30 o   21.194   8.9597   0.6421   7.4908   0.0000   0.0000   0.6421   7.4908  ?   ?    21.194   8.9597 0.000000 8.959690 
1 1 1  -12  -12   31 o   60.012   9.1286   43.525   12.163   0.0000   0.0000   43.525   12.163  ?   ?    60.012   9.1286 0.000000 9.128608 
1 1 1  -12  -12   32 o  106.337   8.9375  135.499   21.586   0.0000   0.0000  135.499   21.586  ?   ?   106.337   8.9375 0.000000 8.937481 
1 1 1  -12  -12   33 o  159.583   7.3939  301.888   26.976   0.0000   0.0000  301.888   26.976  ?   ?   159.583   7.3939 0.000000 7.393945 
1 1 1  -12  -12   34 o   54.883   8.9858   37.242   10.915   0.0000   0.0000   37.242   10.915  ?   ?    54.883   8.9858 0.000000 8.985788 
1 1 1  -12  -12   35 o   71.146   18.853   77.869   31.239   0.0000   0.0000   77.869   31.239  ?   ?    71.146   18.853 0.000000 18.85331 
1 1 1  -12  -12   36 o   69.451   8.7051   60.069   13.556   0.0000   0.0000   60.069   13.556  ?   ?    69.451   8.7051 0.000000 8.705102 
1 1 1  -12  -12   37 o   28.244   10.460   8.9285   8.9885   0.0000   0.0000   8.9285   8.9885  ?   ?    28.244   10.460 0.000000 10.46045 
1 1 1  -12  -12   38 o   45.784   17.964   34.014   27.508   0.0000   0.0000   34.014   27.508  ?   ?    45.784   17.964 0.000000 17.96420 
1 1 1  -12  -12   39 o   44.569   18.662   35.647   32.012   0.0000   0.0000   35.647   32.012  ?   ?    44.569   18.662 0.000000 18.66212 
1 1 1  -12  -12   40 o   18.336   8.3866  -3.4030   7.9000   0.0000   0.0000  -3.4030   7.9000  ?   ?    18.336   8.3866 0.000000 8.386574 
1 1 1  -12  -11    1 o  374.235   14.548  1610.70  124.574   0.0000   0.0000  1610.70  124.574  ?   ?   374.235   14.548 0.000000 14.54835 
1 1 1  -12  -11    2 o  521.557   13.059  3124.36  156.011  3292.78  219.450  2952.26  221.835  534.963   17.919  506.376   19.144 28.58780 26.22243 
1 1 1  -12  -11    3 o   51.290   7.7292   30.845   8.8060   34.147   12.710   27.796   12.212   53.608   10.717   48.256   11.248 5.352333 15.53620 
1 1 1  -12  -11    4 o  938.069   21.792 10125.34  468.626 10314.84  661.128  9933.98  664.357  944.571   30.572  926.755   31.316 17.81598 43.76440 
1 1 1  -12  -11    5 o  681.618   16.296  5337.23  254.631  5390.24  358.402  5283.19  361.827  683.879   22.893  676.972   23.350 6.906738 32.70020 
1 1 1  -12  -11    6 o  165.861   10.534  316.902   39.845   0.0000   0.0000  316.902   39.845  ?   ?   165.861   10.534 0.000000 10.53380 
1 1 1  -12  -11    7 o  231.398   10.676  615.708   56.478   0.0000   0.0000  615.708   56.478  ?   ?   231.398   10.676 0.000000 10.67557 
1 1 1  -12  -11    8 o  322.711   12.790  1197.58   94.435   0.0000   0.0000  1197.58   94.435  ?   ?   322.711   12.790 0.000000 12.79026 
1 1 1  -12  -11    9 o  162.036   6.9601  301.669   25.794   0.0000   0.0000  301.669   25.794  ?   ?   162.036   6.9601 0.000000 6.960105 
1 1 1  -12  -11   10 o  646.100   15.785  4800.62  233.792   0.0000   0.0000  4800.62  233.792  ?   ?   646.100   15.785 0.000000 15.78450 
1 1 1  -12  -11   11 o  108.539   6.7827  135.656   16.792   0.0000   0.0000  135.656   16.792  ?   ?   108.539   6.7827 0.000000 6.782676 
1 1 1  -12  -11   12 o  193.538   7.2347  430.363   32.042   0.0000   0.0000  430.363   32.042  ?   ?   193.538   7.2347 0.000000 7.234679 
1 1 1  -12  -11   13 o  195.187   7.2979  437.843   32.597   0.0000   0.0000  437.843   32.597  ?   ?   195.187   7.2979 0.000000 7.297899 
1 1 1  -12  -11   14 o  288.521   11.847  959.627   78.190   0.0000   0.0000  959.627   78.190  ?   ?   288.521   11.847 0.000000 11.84683 
1 1 1  -12  -11   15 o  319.153   9.0979  1171.84   66.496   0.0000   0.0000  1171.84   66.496  ?   ?   319.153   9.0979 0.000000 9.097904 
1 1 1  -12  -11   16 o  323.382   13.818  1210.30  102.205   0.0000   0.0000  1210.30  102.205  ?   ?   323.382   13.818 0.000000 13.81841 
1 1 1  -12  -11   17 o  222.376   11.830  572.226   60.090   0.0000   0.0000  572.226   60.090  ?   ?   222.376   11.830 0.000000 11.82988 
1 1 1  -12  -11   18 o   24.770   9.6071   4.4256   7.7944   0.0000   0.0000   4.4256   7.7944  ?   ?    24.770   9.6071 0.000000 9.607119 
1 1 1  -12  -11   19 o  267.366   8.5008  823.919   52.037   0.0000   0.0000  823.919   52.037  ?   ?   267.366   8.5008 0.000000 8.500840 
1 1 1  -12  -11   20 o   71.094   6.9973   58.695   11.257   0.0000   0.0000   58.695   11.257  ?   ?    71.094   6.9973 0.000000 6.997305 
1 1 1  -12  -11   21 o  123.468   8.4989  176.601   23.909   0.0000   0.0000  176.601   23.909  ?   ?   123.468   8.4989 0.000000 8.498882 
1 1 1  -12  -11   22 o  184.950   9.4613  396.414   39.982   0.0000   0.0000  396.414   39.982  ?   ?   184.950   9.4613 0.000000 9.461334 
1 1 1  -12  -11   23 o  225.238   7.7488  585.857   39.951   0.0000   0.0000  585.857   39.951  ?   ?   225.238   7.7488 0.000000 7.748801 
1 1 1  -12  -11   24 o  194.792   7.3976  438.289   32.974   0.0000   0.0000  438.289   32.974  ?   ?   194.792   7.3976 0.000000 7.397649 
1 1 1  -12  -11   25 o  247.193   8.0977  707.013   45.826   0.0000   0.0000  707.013   45.826  ?   ?   247.193   8.0977 0.000000 8.097669 
1 1 1  -12  -11   26 o   61.198   7.7162   43.964   10.585   0.0000   0.0000   43.964   10.585  ?   ?    61.198   7.7162 0.000000 7.716162 
1 1 1  -12  -11   27 o  148.103   7.3254  254.230   24.794   0.0000   0.0000  254.230   24.794  ?   ?   148.103   7.3254 0.000000 7.325396 
1 1 1  -12  -11   28 o  169.165   12.697  340.067   48.878   0.0000   0.0000  340.067   48.878  ?   ?   169.165   12.697 0.000000 12.69655 
1 1 1  -12  -11   29 o  181.696   12.599  394.354   52.152   0.0000   0.0000  394.354   52.152  ?   ?   181.696   12.599 0.000000 12.59868 
1 1 1  -12  -11   30 o  168.907   7.4856  333.121   28.913   0.0000   0.0000  333.121   28.913  ?   ?   168.907   7.4856 0.000000 7.485590 
1 1 1  -12  -11   31 o  106.968   7.3179  134.402   17.837   0.0000   0.0000  134.402   17.837  ?   ?   106.968   7.3179 0.000000 7.317854 
1 1 1  -12  -11   32 o   61.932   9.2703   46.577   12.758   0.0000   0.0000   46.577   12.758  ?   ?    61.932   9.2703 0.000000 9.270347 
1 1 1  -12  -11   33 o   58.778   10.036   42.779   13.037   0.0000   0.0000   42.779   13.037  ?   ?    58.778   10.036 0.000000 10.03554 
1 1 1  -12  -11   34 o   46.419   10.006   27.195   10.334   0.0000   0.0000   27.195   10.334  ?   ?    46.419   10.006 0.000000 10.00613 
1 1 1  -12  -11   35 o   44.873   10.796   26.094   10.970   0.0000   0.0000   26.094   10.970  ?   ?    44.873   10.796 0.000000 10.79604 
1 1 1  -12  -11   36 o  101.539   7.8999  125.642   18.244   0.0000   0.0000  125.642   18.244  ?   ?   101.539   7.8999 0.000000 7.899879 
1 1 1  -12  -11   37 o   67.324   8.6789   56.684   13.083   0.0000   0.0000   56.684   13.083  ?   ?    67.324   8.6789 0.000000 8.678916 
1 1 1  -12  -11   38 o   51.492   10.806   35.437   12.348   0.0000   0.0000   35.437   12.348  ?   ?    51.492   10.806 0.000000 10.80605 
1 1 1  -12  -11   39 o   52.392   20.135   55.447   34.008   0.0000   0.0000   55.447   34.008  ?   ?    52.392   20.135 0.000000 20.13470 
1 1 1  -12  -11   40 f   29.260   13.604  -4.2274   22.041   0.0000   0.0000  -4.2274   22.041  ?   ?    29.260   13.604 0.000000 13.60392 
1 1 1  -12  -10    1 o  621.111   21.412  4445.92  304.427   0.0000   0.0000  4445.92  304.427  ?   ?   621.111   21.412 0.000000 21.41232 
1 1 1  -12  -10    2 o  177.933   10.229  364.420   41.550   0.0000   0.0000  364.420   41.550  ?   ?   177.933   10.229 0.000000 10.22948 
1 1 1  -12  -10    3 o  123.774   6.5967  176.163   18.650  174.290   25.909  178.177   26.868  122.920   9.2628  124.271   9.5032 -1.350410 13.27063 
1 1 1  -12  -10    4 o  290.392   8.7478  968.040   58.168  1019.19   81.188  914.092   83.380  297.785   11.917  281.915   12.936 15.86981 17.58860 
1 1 1  -12  -10    5 o  662.147   15.904  5035.65  241.406  5154.49  339.900  4914.67  342.920  668.912   22.197  653.036   22.942 15.87610 31.92211 
1 1 1  -12  -10    6 o  555.542   13.651  3543.06  173.848  3431.91  244.183  3657.31  247.569  545.968   19.541  563.678   19.187 -17.70990 27.38583 
1 1 1  -12  -10    7 o  580.916   14.167  3875.00  188.666  3742.61  265.012  4011.05  268.652  570.012   20.313  590.184   19.885 -20.17188 28.42594 
1 1 1  -12  -10    8 o  176.517   9.6687  358.535   38.976   0.0000   0.0000  358.535   38.976  ?   ?   176.517   9.6687 0.000000 9.668704 
1 1 1  -12  -10    9 o  902.072   29.753  9425.40  614.428   0.0000   0.0000  9425.40  614.428  ?   ?   902.072   29.753 0.000000 29.75263 
1 1 1  -12  -10   10 o  428.296   11.406  2107.44  111.894   0.0000   0.0000  2107.44  111.894  ?   ?   428.296   11.406 0.000000 11.40641 
1 1 1  -12  -10   11 o   82.146   7.2275   78.002   13.472   0.0000   0.0000   78.002   13.472  ?   ?    82.146   7.2275 0.000000 7.227523 
1 1 1  -12  -10   12 o  176.854   7.3280  359.454   29.645   0.0000   0.0000  359.454   29.645  ?   ?   176.854   7.3280 0.000000 7.327991 
1 1 1  -12  -10   14 o  214.355   7.5476  528.115   37.031   0.0000   0.0000  528.115   37.031  ?   ?   214.355   7.5476 0.000000 7.547639 
1 1 1  -12  -10   15 o  519.688   13.052  3114.67  155.372   0.0000   0.0000  3114.67  155.372  ?   ?   519.688   13.052 0.000000 13.05195 
1 1 1  -12  -10   16 o  440.042   16.782  2246.88  168.982   0.0000   0.0000  2246.88  168.982  ?   ?   440.042   16.782 0.000000 16.78198 
1 1 1  -12  -10   17 o  282.737   12.967  925.174   83.823   0.0000   0.0000  925.174   83.823  ?   ?   282.737   12.967 0.000000 12.96697 
1 1 1  -12  -10   18 o  282.808   13.020  926.826   84.182   0.0000   0.0000  926.826   84.182  ?   ?   282.808   13.020 0.000000 13.01952 
1 1 1  -12  -10   19 o   41.746   8.6277   20.801   7.9835   0.0000   0.0000   20.801   7.9835  ?   ?    41.746   8.6277 0.000000 8.627691 
1 1 1  -12  -10   20 o  497.610   12.578  2870.56  143.369   0.0000   0.0000  2870.56  143.369  ?   ?   497.610   12.578 0.000000 12.57810 
1 1 1  -12  -10   21 o  259.818   8.1019  778.525   48.197   0.0000   0.0000  778.525   48.197  ?   ?   259.818   8.1019 0.000000 8.101874 
1 1 1  -12  -10   22 o  130.497   8.5877  197.327   25.548   0.0000   0.0000  197.327   25.548  ?   ?   130.497   8.5877 0.000000 8.587700 
1 1 1  -12  -10   24 o  155.595   8.9682  280.870   31.853   0.0000   0.0000  280.870   31.853  ?   ?   155.595   8.9682 0.000000 8.968177 
1 1 1  -12  -10   25 o  206.477   7.5680  492.729   35.761   0.0000   0.0000  492.729   35.761  ?   ?   206.477   7.5680 0.000000 7.567979 
1 1 1  -12  -10   26 o  257.376   8.3282  767.342   49.073   0.0000   0.0000  767.342   49.073  ?   ?   257.376   8.3282 0.000000 8.328154 
1 1 1  -12  -10   27 o   78.635   7.2428   72.048   12.910   0.0000   0.0000   72.048   12.910  ?   ?    78.635   7.2428 0.000000 7.242771 
1 1 1  -12  -10   28 o   42.143   9.8867   21.537   9.3859   0.0000   0.0000   21.537   9.3859  ?   ?    42.143   9.8867 0.000000 9.886745 
1 1 1  -12  -10   29 o  159.885   12.536  304.997   45.581   0.0000   0.0000  304.997   45.581  ?   ?   159.885   12.536 0.000000 12.53611 
1 1 1  -12  -10   30 o   34.556   14.733   1.9907   20.551   0.0000   0.0000   1.9907   20.551  ?   ?    34.556   14.733 0.000000 14.73313 
1 1 1  -12  -10   31 o   30.090   10.076   10.239   8.1796   0.0000   0.0000   10.239   8.1796  ?   ?    30.090   10.076 0.000000 10.07594 
1 1 1  -12  -10   32 o   91.237   7.2790   98.192   15.098   0.0000   0.0000   98.192   15.098  ?   ?    91.237   7.2790 0.000000 7.278986 
1 1 1  -12  -10   33 f  139.653   9.2370  234.494   29.406   0.0000   0.0000  234.494   29.406  ?   ?   139.653   9.2370 0.000000 9.237008 
1 1 1  -12  -10   35 o   71.498   9.3989   63.331   15.033   0.0000   0.0000   63.331   15.033  ?   ?    71.498   9.3989 0.000000 9.398886 
1 1 1  -12  -10   36 o   44.209   9.6950   25.050   9.5543   0.0000   0.0000   25.050   9.5543  ?   ?    44.209   9.6950 0.000000 9.694954 
1 1 1  -12  -10   37 o   44.723   10.444   26.250   10.513   0.0000   0.0000   26.250   10.513  ?   ?    44.723   10.444 0.000000 10.44429 
1 1 1  -12  -10   38 o   38.080   11.635   19.634   11.093   0.0000   0.0000   19.634   11.093  ?   ?    38.080   11.635 0.000000 11.63478 
1 1 1  -12  -10   39 o   47.446   10.142   30.091   10.697   0.0000   0.0000   30.091   10.697  ?   ?    47.446   10.142 0.000000 10.14183 
1 1 1  -12  -10   40 o   24.901   11.791 -11.4974   17.915   0.0000   0.0000 -11.4974   17.915  ?   ?    24.901   11.791 0.000000 11.79096 
1 1 1  -12   -9    1 o  448.358   16.492  2313.48  169.221   0.0000   0.0000  2313.48  169.221  ?   ?   448.358   16.492 0.000000 16.49195 
1 1 1  -12   -9    2 o  519.353   18.481  3105.05  219.681   0.0000   0.0000  3105.05  219.681  ?   ?   519.353   18.481 0.000000 18.48090 
1 1 1  -12   -9    3 f  653.349   22.364  4918.63  334.468   0.0000   0.0000  4918.63  334.468  ?   ?   653.349   22.364 0.000000 22.36406 
1 1 1  -12   -9    4 o   54.701   7.0438   34.877   8.6280   26.316   11.853   44.524   12.583   46.954   11.175   61.632   9.1861 -14.67804 14.46561 
1 1 1  -12   -9    5 o  962.518   22.330 10660.24  492.709 10907.89  695.392 10410.57  698.208  971.343   31.270  948.686   32.151 22.65674 44.84936 
1 1 1  -12   -9    6 o  245.066   8.0530  689.492   45.180  716.440   62.910  660.788   64.927  249.645   11.020  239.676   11.854 9.969284 16.18460 
1 1 1  -12   -9    7 o  485.998   12.316  2712.52  137.110  2683.62  192.292  2742.41  195.556  482.938   17.397  488.195   17.502 -5.257111 24.67746 
1 1 1  -12   -9    8 o  771.804   18.201  6848.53  322.033  6842.30  453.616  6854.86  457.253  769.869   25.739  770.537   25.923 -0.6678467 36.53032 
1 1 1  -12   -9    9 o  279.839   11.772  900.434   75.353   0.0000   0.0000  900.434   75.353  ?   ?   279.839   11.772 0.000000 11.77236 
1 1 1  -12   -9   10 o  567.121   19.556  3706.98  253.867   0.0000   0.0000  3706.98  253.867  ?   ?   567.121   19.556 0.000000 19.55611 
1 1 1  -12   -9   11 o  591.722   14.549  4024.58  197.355   0.0000   0.0000  4024.58  197.355  ?   ?   591.722   14.549 0.000000 14.54894 
1 1 1  -12   -9   13 o  729.282   17.373  6132.65  290.446   0.0000   0.0000  6132.65  290.446  ?   ?   729.282   17.373 0.000000 17.37282 
1 1 1  -12   -9   14 o  587.551   14.580  3977.81  196.388   0.0000   0.0000  3977.81  196.388  ?   ?   587.551   14.580 0.000000 14.58042 
1 1 1  -12   -9   15 o  530.748   13.604  3249.06  165.381   0.0000   0.0000  3249.06  165.381  ?   ?   530.748   13.604 0.000000 13.60368 
1 1 1  -12   -9   16 f  233.646   7.9379  627.884   42.455   0.0000   0.0000  627.884   42.455  ?   ?   233.646   7.9379 0.000000 7.937883 
1 1 1  -12   -9   17 o  333.921   14.104  1291.22  107.723   0.0000   0.0000  1291.22  107.723  ?   ?   333.921   14.104 0.000000 14.10412 
1 1 1  -12   -9   18 o   76.716   12.561   69.719   21.327   0.0000   0.0000   69.719   21.327  ?   ?    76.716   12.561 0.000000 12.56114 
1 1 1  -12   -9   19 o  100.743   11.607  118.734   26.316   0.0000   0.0000  118.734   26.316  ?   ?   100.743   11.607 0.000000 11.60653 
1 1 1  -12   -9   20 o  346.321   9.5679  1383.92   75.889   0.0000   0.0000  1383.92   75.889  ?   ?   346.321   9.5679 0.000000 9.567875 
1 1 1  -12   -9   21 o   69.877   7.1959   56.774   11.362   0.0000   0.0000   56.774   11.362  ?   ?    69.877   7.1959 0.000000 7.195898 
1 1 1  -12   -9   22 o  268.213   8.4483  830.463   51.881   0.0000   0.0000  830.463   51.881  ?   ?   268.213   8.4483 0.000000 8.448282 
1 1 1  -12   -9   23 o  175.106   9.2738  355.339   37.094   0.0000   0.0000  355.339   37.094  ?   ?   175.106   9.2738 0.000000 9.273822 
1 1 1  -12   -9   24 o  220.850   10.202  566.423   51.511   0.0000   0.0000  566.423   51.511  ?   ?   220.850   10.202 0.000000 10.20192 
1 1 1  -12   -9   25 o  187.106   7.3905  404.456   31.638   0.0000   0.0000  404.456   31.638  ?   ?   187.106   7.3905 0.000000 7.390539 
1 1 1  -12   -9   26 o  147.056   7.0329  250.053   23.640   0.0000   0.0000  250.053   23.640  ?   ?   147.056   7.0329 0.000000 7.032925 
1 1 1  -12   -9   27 o  136.846   7.1553  216.877   22.369   0.0000   0.0000  216.877   22.369  ?   ?   136.846   7.1553 0.000000 7.155299 
1 1 1  -12   -9   28 o   44.003   9.6778   23.415   9.4965   0.0000   0.0000   23.415   9.4965  ?   ?    44.003   9.6778 0.000000 9.677822 
1 1 1  -12   -9   29 o  199.481   7.7724  462.673   35.475   0.0000   0.0000  462.673   35.475  ?   ?   199.481   7.7724 0.000000 7.772429 
1 1 1  -12   -9   30 o  209.376   13.234  527.940   63.198   0.0000   0.0000  527.940   63.198  ?   ?   209.376   13.234 0.000000 13.23436 
1 1 1  -12   -9   31 o  171.571   13.151  359.046   51.329   0.0000   0.0000  359.046   51.329  ?   ?   171.571   13.151 0.000000 13.15058 
1 1 1  -12   -9   32 o  205.798   7.8432  498.543   36.935   0.0000   0.0000  498.543   36.935  ?   ?   205.798   7.8432 0.000000 7.843192 
1 1 1  -12   -9   34 o   43.802   10.768   24.385   10.735   0.0000   0.0000   24.385   10.735  ?   ?    43.802   10.768 0.000000 10.76821 
1 1 1  -12   -9   35 o   46.109   10.673   27.280   11.058   0.0000   0.0000   27.280   11.058  ?   ?    46.109   10.673 0.000000 10.67292 
1 1 1  -12   -9   36 o   58.725   8.8551   42.895   11.551   0.0000   0.0000   42.895   11.551  ?   ?    58.725   8.8551 0.000000 8.855134 
1 1 1  -12   -9   37 o   93.229   7.6631  105.794   16.233   0.0000   0.0000  105.794   16.233  ?   ?    93.229   7.6631 0.000000 7.663139 
1 1 1  -12   -9   38 o   68.862   8.7612   59.502   13.518   0.0000   0.0000   59.502   13.518  ?   ?    68.862   8.7612 0.000000 8.761209 
1 1 1  -12   -9   39 o   57.685   9.7439   43.459   12.427   0.0000   0.0000   43.459   12.427  ?   ?    57.685   9.7439 0.000000 9.743876 
1 1 1  -12   -9   40 o   44.822   10.510   27.399   10.610   0.0000   0.0000   27.399   10.610  ?   ?    44.822   10.510 0.000000 10.50973 
1 1 1  -12   -8    1 o  326.620   9.3565  1224.92   69.986  1322.33   98.582  1125.93   99.372  339.131   12.703  312.794   13.893 26.33673 18.82477 
1 1 1  -12   -8    2 o  765.238   25.712  6761.08  450.423   0.0000   0.0000  6761.08  450.423  ?   ?   765.238   25.712 0.000000 25.71241 
1 1 1  -12   -8    3 f  967.416   31.934 10831.44  707.235   0.0000   0.0000 10831.44  707.235  ?   ?   967.416   31.934 0.000000 31.93353 
1 1 1  -12   -8    4 o  971.859   32.060 10925.11  713.291   0.0000   0.0000 10925.11  713.291  ?   ?   971.859   32.060 0.000000 32.05965 
1 1 1  -12   -8    5 o  268.677   8.4062  828.680   51.712  832.703   72.330  824.474   73.963  269.135   11.752  267.777   12.080 1.357971 16.85287 
1 1 1  -12   -8    6 o  921.701   21.466  9772.10  453.571 10115.88  640.074  9425.36  642.827  935.757   29.876  902.924   31.102 32.83313 43.12699 
1 1 1  -12   -8    7 o  201.161   7.4554  464.673   34.321  462.217   47.695  467.312   49.427  200.454   10.415  201.536   10.737 -1.082367 14.95825 
1 1 1  -12   -8    8 o  837.615   19.602  8068.81  376.395  8054.80  530.605  8083.01  534.017  835.036   27.757  836.468   27.888 -1.431702 39.34685 
1 1 1  -12   -8    9 o  890.351   29.449  9171.31  600.244  9171.31  600.244   0.0000   0.0000  890.351   29.449  ?   ?  0.000000 29.44865 
1 1 1  -12   -8   10 o  1198.77   39.241 16762.03  1076.94   0.0000   0.0000 16762.03  1076.94  ?   ?   1198.77   39.241 0.000000 39.24105 
1 1 1  -12   -8   12 o  631.728   15.048  4589.77  217.920   0.0000   0.0000  4589.77  217.920  ?   ?   631.728   15.048 0.000000 15.04762 
1 1 1  -12   -8   13 o  112.152   6.8394  144.832   17.501   0.0000   0.0000  144.832   17.501  ?   ?   112.152   6.8394 0.000000 6.839416 
1 1 1  -12   -8   14 o  434.235   11.447  2169.41  113.856   0.0000   0.0000  2169.41  113.856  ?   ?   434.235   11.447 0.000000 11.44749 
1 1 1  -12   -8   15 o  448.763   11.620  2318.83  119.444   0.0000   0.0000  2318.83  119.444  ?   ?   448.763   11.620 0.000000 11.62020 
1 1 1  -12   -8   16 o  193.865   7.3687  432.223   32.689   0.0000   0.0000  432.223   32.689  ?   ?   193.865   7.3687 0.000000 7.368688 
1 1 1  -12   -8   17 o   77.682   7.3398   69.935   12.916   0.0000   0.0000   69.935   12.916  ?   ?    77.682   7.3398 0.000000 7.339849 
1 1 1  -12   -8   18 o  109.383   11.181  139.370   27.644   0.0000   0.0000  139.370   27.644  ?   ?   109.383   11.181 0.000000 11.18133 
1 1 1  -12   -8   19 o  285.927   13.127  947.806   85.817   0.0000   0.0000  947.806   85.817  ?   ?   285.927   13.127 0.000000 13.12742 
1 1 1  -12   -8   20 o  338.579   9.7285  1322.73   75.432   0.0000   0.0000  1322.73   75.432  ?   ?   338.579   9.7285 0.000000 9.728540 
1 1 1  -12   -8   21 o  361.811   10.072  1512.64   83.455   0.0000   0.0000  1512.64   83.455  ?   ?   361.811   10.072 0.000000 10.07153 
1 1 1  -12   -8   22 o  309.028   9.0510  1102.97   64.051   0.0000   0.0000  1102.97   64.051  ?   ?   309.028   9.0510 0.000000 9.050994 
1 1 1  -12   -8   23 f  251.517   8.1439  730.330   46.895   0.0000   0.0000  730.330   46.895  ?   ?   251.517   8.1439 0.000000 8.143909 
1 1 1  -12   -8   24 o  252.924   10.927  743.566   63.208   0.0000   0.0000  743.566   63.208  ?   ?   252.924   10.927 0.000000 10.92715 
1 1 1  -12   -8   25 o  133.862   7.0245  207.087   21.481   0.0000   0.0000  207.087   21.481  ?   ?   133.862   7.0245 0.000000 7.024532 
1 1 1  -12   -8   26 o  403.762   10.725  1897.20   99.184   0.0000   0.0000  1897.20   99.184  ?   ?   403.762   10.725 0.000000 10.72510 
1 1 1  -12   -8   27 o  115.072   6.8922  153.355   18.098   0.0000   0.0000  153.355   18.098  ?   ?   115.072   6.8922 0.000000 6.892169 
1 1 1  -12   -8   28 o   26.946   9.4111   7.5425   7.1525   0.0000   0.0000   7.5425   7.1525  ?   ?    26.946   9.4111 0.000000 9.411119 
1 1 1  -12   -8   29 o  183.366   7.5903  390.582   31.837   0.0000   0.0000  390.582   31.837  ?   ?   183.366   7.5903 0.000000 7.590292 
1 1 1  -12   -8   30 o  143.338   7.1914  239.211   23.555   0.0000   0.0000  239.211   23.555  ?   ?   143.338   7.1914 0.000000 7.191361 
1 1 1  -12   -8   31 o   70.673   16.220   64.285   25.721   0.0000   0.0000   64.285   25.721  ?   ?    70.673   16.220 0.000000 16.21982 
1 1 1  -12   -8   32 o  122.061   13.374  184.616   36.811   0.0000   0.0000  184.616   36.811  ?   ?   122.061   13.374 0.000000 13.37413 
1 1 1  -12   -8   33 o   17.492   7.9771  -4.1943   7.0804   0.0000   0.0000  -4.1943   7.0804  ?   ?    17.492   7.9771 0.000000 7.977076 
1 1 1  -12   -8   34 o   39.915   10.257   20.080   9.4355   0.0000   0.0000   20.080   9.4355  ?   ?    39.915   10.257 0.000000 10.25692 
1 1 1  -12   -8   35 o   86.332   9.2351   91.314   17.994   0.0000   0.0000   91.314   17.994  ?   ?    86.332   9.2351 0.000000 9.235113 
1 1 1  -12   -8   36 o   57.876   10.313   42.658   13.181   0.0000   0.0000   42.658   13.181  ?   ?    57.876   10.313 0.000000 10.31258 
1 1 1  -12   -8   37 o   49.189   10.269   31.298   11.205   0.0000   0.0000   31.298   11.205  ?   ?    49.189   10.269 0.000000 10.26902 
1 1 1  -12   -8   38 o   52.116   10.089   35.235   11.618   0.0000   0.0000   35.235   11.618  ?   ?    52.116   10.089 0.000000 10.08911 
1 1 1  -12   -8   39 o   47.177   10.192   29.541   10.700   0.0000   0.0000   29.541   10.700  ?   ?    47.177   10.192 0.000000 10.19171 
1 1 1  -12   -8   40 o   18.398   8.3055  -2.4667   7.4406   0.0000   0.0000  -2.4667   7.4406  ?   ?    18.398   8.3055 0.000000 8.305507 
1 1 1  -12   -7    1 o  381.621   10.331  1672.47   90.293  1638.09  127.366  1707.20  128.025  377.303   14.754  385.214   14.524 -7.910706 20.70279 
1 1 1  -12   -7    2 o  1297.35   42.466 19648.93  1261.29 19648.93  1261.29   0.0000   0.0000  1297.35   42.466  ?   ?  0.000000 42.46626 
1 1 1  -12   -7    3 o  585.883   20.371  3953.32  273.191   0.0000   0.0000  3953.32  273.191  ?   ?   585.883   20.371 0.000000 20.37125 
1 1 1  -12   -7    4 o  463.064   16.911  2466.60  179.222   0.0000   0.0000  2466.60  179.222  ?   ?   463.064   16.911 0.000000 16.91144 
1 1 1  -12   -7    5 o  367.995   14.413  1556.99  121.352   0.0000   0.0000  1556.99  121.352  ?   ?   367.995   14.413 0.000000 14.41274 
1 1 1  -12   -7    6 o  333.075   9.4808  1273.49   72.318  1260.86  101.397  1286.56  103.170  331.174   13.383  334.530   13.481 -3.356354 18.99591 
1 1 1  -12   -7    7 o  264.185   8.3533  801.225   50.527  835.392   70.446  765.027   72.509  269.589   11.425  257.903   12.300 11.68561 16.78696 
1 1 1  -12   -7    8 o  1165.21   26.835 15656.43  716.815 16176.06  1012.15 15133.56  1015.31  1180.47   37.449  1141.21   38.866 39.26514 53.97229 
1 1 1  -12   -7    9 o  1006.91   23.245 11678.77  536.558 11476.94  757.049 11882.48  760.579  995.087   33.233  1012.68   32.806 -17.58948 46.69751 
1 1 1  -12   -7   10 o  833.000   27.699  8024.89  528.211  8024.89  528.211   0.0000   0.0000  833.000   27.699  ?   ?  0.000000 27.69922 
1 1 1  -12   -7   11 o  1122.33   36.826 14686.46  946.193   0.0000   0.0000 14686.46  946.193  ?   ?   1122.33   36.826 0.000000 36.82558 
1 1 1  -12   -7   12 o  623.978   21.263  4496.45  303.704   0.0000   0.0000  4496.45  303.704  ?   ?   623.978   21.263 0.000000 21.26266 
1 1 1  -12   -7   13 o  560.091   13.809  3607.72  177.307   0.0000   0.0000  3607.72  177.307  ?   ?   560.091   13.809 0.000000 13.80915 
1 1 1  -12   -7   14 o  623.230   15.090  4474.56  215.589   0.0000   0.0000  4474.56  215.589  ?   ?   623.230   15.090 0.000000 15.08962 
1 1 1  -12   -7   15 f  633.263   15.218  4625.70  220.929   0.0000   0.0000  4625.70  220.929  ?   ?   633.263   15.218 0.000000 15.21841 
1 1 1  -12   -7   16 o  649.117   15.773  4869.44  234.706   0.0000   0.0000  4869.44  234.706  ?   ?   649.117   15.773 0.000000 15.77254 
1 1 1  -12   -7   17 o  539.149   13.262  3354.88  163.916   0.0000   0.0000  3354.88  163.916  ?   ?   539.149   13.262 0.000000 13.26216 
1 1 1  -12   -7   18 o  717.242   16.938  5974.27  278.496   0.0000   0.0000  5974.27  278.496  ?   ?   717.242   16.938 0.000000 16.93767 
1 1 1  -12   -7   19 o  191.936   11.469  426.661   50.234   0.0000   0.0000  426.661   50.234  ?   ?   191.936   11.469 0.000000 11.46897 
1 1 1  -12   -7   20 o  242.937   12.317  684.290   68.371   0.0000   0.0000  684.290   68.371  ?   ?   242.937   12.317 0.000000 12.31677 
1 1 1  -12   -7   21 o  149.019   6.8684  255.910   23.401   0.0000   0.0000  255.910   23.401  ?   ?   149.019   6.8684 0.000000 6.868445 
1 1 1  -12   -7   22 o  235.973   7.9793  642.214   43.102   0.0000   0.0000  642.214   43.102  ?   ?   235.973   7.9793 0.000000 7.979255 
1 1 1  -12   -7   23 o  465.218   11.786  2513.25  125.593   0.0000   0.0000  2513.25  125.593  ?   ?   465.218   11.786 0.000000 11.78582 
1 1 1  -12   -7   24 o  242.515   8.1535  679.336   45.265   0.0000   0.0000  679.336   45.265  ?   ?   242.515   8.1535 0.000000 8.153506 
1 1 1  -12   -7   25 o  259.467   11.093  783.330   65.831   0.0000   0.0000  783.330   65.831  ?   ?   259.467   11.093 0.000000 11.09312 
1 1 1  -12   -7   26 o  219.197   7.7179  555.423   38.722   0.0000   0.0000  555.423   38.722  ?   ?   219.197   7.7179 0.000000 7.717917 
1 1 1  -12   -7   27 o  206.355   7.5385  492.607   35.602   0.0000   0.0000  492.607   35.602  ?   ?   206.355   7.5385 0.000000 7.538513 
1 1 1  -12   -7   28 o   91.581   7.0760   97.477   14.740   0.0000   0.0000   97.477   14.740  ?   ?    91.581   7.0760 0.000000 7.075967 
1 1 1  -12   -7   29 o   83.387   7.4560   81.195   14.103   0.0000   0.0000   81.195   14.103  ?   ?    83.387   7.4560 0.000000 7.456043 
1 1 1  -12   -7   30 o  273.647   8.9574  876.291   56.116   0.0000   0.0000  876.291   56.116  ?   ?   273.647   8.9574 0.000000 8.957353 
1 1 1  -12   -7   31 o   71.830   7.7219   60.903   12.516   0.0000   0.0000   60.903   12.516  ?   ?    71.830   7.7219 0.000000 7.721876 
1 1 1  -12   -7   33 o   38.077   14.953   13.126   19.072   0.0000   0.0000   13.126   19.072  ?   ?    38.077   14.953 0.000000 14.95269 
1 1 1  -12   -7   34 o  171.554   7.6891  349.113   30.163   0.0000   0.0000  349.113   30.163  ?   ?   171.554   7.6891 0.000000 7.689129 
1 1 1  -12   -7   35 o   47.632   9.7010   28.489   10.233   0.0000   0.0000   28.489   10.233  ?   ?    47.632   9.7010 0.000000 9.700954 
1 1 1  -12   -7   36 o   32.286   10.924   12.647   9.6133   0.0000   0.0000   12.647   9.6133  ?   ?    32.286   10.924 0.000000 10.92389 
1 1 1  -12   -7   37 o   21.658   9.9284  -5.7407   11.156   0.0000   0.0000  -5.7407   11.156  ?   ?    21.658   9.9284 0.000000 9.928371 
1 1 1  -12   -7   38 o   63.779   10.004   52.099   14.146   0.0000   0.0000   52.099   14.146  ?   ?    63.779   10.004 0.000000 10.00415 
1 1 1  -12   -7   39 o   97.809   7.9438  118.370   17.658   0.0000   0.0000  118.370   17.658  ?   ?    97.809   7.9438 0.000000 7.943793 
1 1 1  -12   -7   40 o   26.228   9.9950   7.3641   8.3335   0.0000   0.0000   7.3641   8.3335  ?   ?    26.228   9.9950 0.000000 9.994974 
1 1 1  -12   -6    1 f  1228.94   28.236 17465.92  795.493 17855.91  1124.69 17075.50  1125.30  1236.64   39.724  1208.76   40.668 27.88525 56.84958 
1 1 1  -12   -6    2 o  403.046   10.744  1865.44   99.185  1945.82  139.953  1784.32  140.587  411.303   14.868  393.769   15.605 17.53326 21.55361 
1 1 1  -12   -6    3 o  1058.27   24.416 12903.63  592.341 13256.29  837.199 12550.13  838.195  1069.45   34.192  1040.20   35.201 29.24890 49.07357 
1 1 1  -12   -6    4 o  663.688   22.651  5075.02  344.121   0.0000   0.0000  5075.02  344.121  ?   ?   663.688   22.651 0.000000 22.65084 
1 1 1  -12   -6    5 o  378.246   14.656  1644.95  126.845   0.0000   0.0000  1644.95  126.845  ?   ?   378.246   14.656 0.000000 14.65619 
1 1 1  -12   -6    6 o  150.300   9.9348  260.247   34.039   0.0000   0.0000  260.247   34.039  ?   ?   150.300   9.9348 0.000000 9.934762 
1 1 1  -12   -6    7 o  617.663   21.346  4393.21  301.803   0.0000   0.0000  4393.21  301.803  ?   ?   617.663   21.346 0.000000 21.34649 
1 1 1  -12   -6    8 o  625.814   15.156  4497.46  217.431  4532.16  306.185  4462.17  308.821  627.295   21.323  622.377   21.678 4.918335 30.40717 
1 1 1  -12   -6    9 o  543.360   19.023  3399.05  236.595  3399.05  236.595   0.0000   0.0000  543.360   19.023  ?   ?  0.000000 19.02344 
1 1 1  -12   -6   10 o  1007.26   23.326 11691.99  538.609 11768.80  759.962 11614.46  763.465  1007.36   32.953  1000.59   33.330 6.768555 46.86993 
1 1 1  -12   -6   11 f  301.665   12.578  1046.78   86.791  1046.78   86.791   0.0000   0.0000  301.665   12.578  ?   ?  0.000000 12.57784 
1 1 1  -12   -6   12 o  754.298   25.235  6585.21  435.745   0.0000   0.0000  6585.21  435.745  ?   ?   754.298   25.235 0.000000 25.23494 
1 1 1  -12   -6   13 o  668.043   22.616  5165.05  345.861   0.0000   0.0000  5165.05  345.861  ?   ?   668.043   22.616 0.000000 22.61644 
1 1 1  -12   -6   14 o  220.457   7.5821  558.417   38.262   0.0000   0.0000  558.417   38.262  ?   ?   220.457   7.5821 0.000000 7.582150 
1 1 1  -12   -6   15 o  628.927   15.031  4560.85  216.712   0.0000   0.0000  4560.85  216.712  ?   ?   628.927   15.031 0.000000 15.03080 
1 1 1  -12   -6   16 o  436.757   11.366  2197.00  113.709   0.0000   0.0000  2197.00  113.709  ?   ?   436.757   11.366 0.000000 11.36647 
1 1 1  -12   -6   17 o  635.410   15.269  4668.82  222.412   0.0000   0.0000  4668.82  222.412  ?   ?   635.410   15.269 0.000000 15.26878 
1 1 1  -12   -6   18 o  297.423   8.9163  1018.44   60.725   0.0000   0.0000  1018.44   60.725  ?   ?   297.423   8.9163 0.000000 8.916279 
1 1 1  -12   -6   19 o  492.096   12.407  2799.15  139.849   0.0000   0.0000  2799.15  139.849  ?   ?   492.096   12.407 0.000000 12.40668 
1 1 1  -12   -6   20 o  194.241   11.662  437.388   51.691   0.0000   0.0000  437.388   51.691  ?   ?   194.241   11.662 0.000000 11.66231 
1 1 1  -12   -6   21 o  242.565   12.402  683.148   68.734   0.0000   0.0000  683.148   68.734  ?   ?   242.565   12.402 0.000000 12.40190 
1 1 1  -12   -6   22 o  394.534   14.644  1816.13  132.218   0.0000   0.0000  1816.13  132.218  ?   ?   394.534   14.644 0.000000 14.64404 
1 1 1  -12   -6   23 o  117.336   6.7544  158.954   18.092   0.0000   0.0000  158.954   18.092  ?   ?   117.336   6.7544 0.000000 6.754422 
1 1 1  -12   -6   24 o  312.686   9.1315  1130.64   65.386   0.0000   0.0000  1130.64   65.386  ?   ?   312.686   9.1315 0.000000 9.131464 
1 1 1  -12   -6   25 o  272.597   8.5243  859.070   53.204   0.0000   0.0000  859.070   53.204  ?   ?   272.597   8.5243 0.000000 8.524328 
1 1 1  -12   -6   26 o  190.451   9.5852  421.323   41.714   0.0000   0.0000  421.323   41.714  ?   ?   190.451   9.5852 0.000000 9.585208 
1 1 1  -12   -6   27 o  167.039   12.335  328.073   46.900   0.0000   0.0000  328.073   46.900  ?   ?   167.039   12.335 0.000000 12.33480 
1 1 1  -12   -6   28 o   93.770   7.0585  102.137   15.062   0.0000   0.0000  102.137   15.062  ?   ?    93.770   7.0585 0.000000 7.058450 
1 1 1  -12   -6   29 o  163.986   7.2083  311.887   27.032   0.0000   0.0000  311.887   27.032  ?   ?   163.986   7.2083 0.000000 7.208255 
1 1 1  -12   -6   30 o  104.848   7.2443  128.181   17.305   0.0000   0.0000  128.181   17.305  ?   ?   104.848   7.2443 0.000000 7.244301 
1 1 1  -12   -6   32 o   34.614   9.9876   14.588   8.3628   0.0000   0.0000   14.588   8.3628  ?   ?    34.614   9.9876 0.000000 9.987583 
1 1 1  -12   -6   33 o  116.850   13.587  171.293   35.718   0.0000   0.0000  171.293   35.718  ?   ?   116.850   13.587 0.000000 13.58716 
1 1 1  -12   -6   34 o   54.930   16.553   40.831   22.560   0.0000   0.0000   40.831   22.560  ?   ?    54.930   16.553 0.000000 16.55298 
1 1 1  -12   -6   35 o   37.846   9.7300   18.064   8.4882   0.0000   0.0000   18.064   8.4882  ?   ?    37.846   9.7300 0.000000 9.730028 
1 1 1  -12   -6   36 o   70.856   8.5246   61.458   13.569   0.0000   0.0000   61.458   13.569  ?   ?    70.856   8.5246 0.000000 8.524596 
1 1 1  -12   -6   37 o   70.143   10.455   62.625   16.299   0.0000   0.0000   62.625   16.299  ?   ?    70.143   10.455 0.000000 10.45507 
1 1 1  -12   -6   38 o   41.836   12.234   23.675   12.472   0.0000   0.0000   23.675   12.472  ?   ?    41.836   12.234 0.000000 12.23406 
1 1 1  -12   -6   39 o   39.352   10.621   20.731   9.8021   0.0000   0.0000   20.731   9.8021  ?   ?    39.352   10.621 0.000000 10.62079 
1 1 1  -12   -6   40 o   16.277   7.5504  -4.7306   6.7305   0.0000   0.0000  -4.7306   6.7305  ?   ?    16.277   7.5504 0.000000 7.550401 
1 1 1  -12   -5    1 o  440.426   11.469  2228.19  115.695  2265.70  163.381  2190.46  163.854  443.660   16.091  436.183   16.416 7.476837 22.98675 
1 1 1  -12   -5    2 o  1123.04   25.886 14552.74  666.424 15541.26  942.153 13562.91  942.780  1156.63   35.575  1079.34   38.162 77.28662 52.17244 
1 1 1  -12   -5    3 o  547.524   13.559  3441.68  170.192  3629.40  240.347  3252.89  241.031  561.545   18.697  531.447   19.819 30.09808 27.24593 
1 1 1  -12   -5    4 o  515.587   18.357  3058.84  216.624   0.0000   0.0000  3058.84  216.624  ?   ?   515.587   18.357 0.000000 18.35690 
1 1 1  -12   -5    5 o  772.583   25.917  6882.56  458.359   0.0000   0.0000  6882.56  458.359  ?   ?   772.583   25.917 0.000000 25.91651 
1 1 1  -12   -5    6 f  899.285   29.795  9338.48  613.388   0.0000   0.0000  9338.48  613.388  ?   ?   899.285   29.795 0.000000 29.79467 
1 1 1  -12   -5    7 o  881.237   20.559  8929.13  415.336  9031.69  586.545  8825.98  588.204  884.464   28.967  874.229   29.392 10.23462 41.26703 
1 1 1  -12   -5    8 o  808.902   19.011  7521.38  352.539  7557.67  497.544  7484.79  499.592  809.269   26.856  805.304   27.100 3.965332 38.15334 
1 1 1  -12   -5    9 o  493.993   12.561  2802.72  142.127  2953.18  199.789  2648.56  202.230  506.650   17.226  479.645   18.426 27.00519 25.22445 
1 1 1  -12   -5   10 o  702.291   16.799  5668.66  270.464  5828.67  380.984  5506.10  384.020  710.848   23.411  690.708   24.291 20.13971 33.73596 
1 1 1  -12   -5   11 o  632.653   21.910  4617.74  317.282   0.0000   0.0000  4617.74  317.282  ?   ?   632.653   21.910 0.000000 21.90972 
1 1 1  -12   -5   12 o  229.785   7.6661  606.359   40.326  631.683   57.957  582.593   56.147  234.326   10.818  225.008   10.917 9.317337 15.36967 
1 1 1  -12   -5   13 o  439.257   15.936  2223.64  160.204   0.0000   0.0000  2223.64  160.204  ?   ?   439.257   15.936 0.000000 15.93584 
1 1 1  -12   -5   14 o  325.865   13.725  1224.03  102.297   0.0000   0.0000  1224.03  102.297  ?   ?   325.865   13.725 0.000000 13.72457 
1 1 1  -12   -5   15 o   46.664   8.4845   25.781   8.7419   0.0000   0.0000   25.781   8.7419  ?   ?    46.664   8.4845 0.000000 8.484474 
1 1 1  -12   -5   16 o  385.525   10.390  1710.59   91.744   0.0000   0.0000  1710.59   91.744  ?   ?   385.525   10.390 0.000000 10.39020 
1 1 1  -12   -5   17 o  418.632   10.948  2019.07  104.973   0.0000   0.0000  2019.07  104.973  ?   ?   418.632   10.948 0.000000 10.94763 
1 1 1  -12   -5   18 o  272.043   8.3569  851.657   52.055   0.0000   0.0000  851.657   52.055  ?   ?   272.043   8.3569 0.000000 8.356872 
1 1 1  -12   -5   19 o  115.272   6.7047  153.159   17.641   0.0000   0.0000  153.159   17.641  ?   ?   115.272   6.7047 0.000000 6.704675 
1 1 1  -12   -5   20 o  226.856   7.8093  592.608   40.552   0.0000   0.0000  592.608   40.552  ?   ?   226.856   7.8093 0.000000 7.809311 
1 1 1  -12   -5   21 o  191.381   11.565  425.026   50.502   0.0000   0.0000  425.026   50.502  ?   ?   191.381   11.565 0.000000 11.56487 
1 1 1  -12   -5   22 o  246.581   12.615  707.062   71.071   0.0000   0.0000  707.062   71.071  ?   ?   246.581   12.615 0.000000 12.61487 
1 1 1  -12   -5   23 o  346.811   9.8007  1390.98   77.842   0.0000   0.0000  1390.98   77.842  ?   ?   346.811   9.8007 0.000000 9.800688 
1 1 1  -12   -5   24 o   20.257   7.7709   3.1593   5.0595   0.0000   0.0000   3.1593   5.0595  ?   ?    20.257   7.7709 0.000000 7.770919 
1 1 1  -12   -5   25 o  119.427   6.8106  164.787   18.569   0.0000   0.0000  164.787   18.569  ?   ?   119.427   6.8106 0.000000 6.810571 
1 1 1  -12   -5   26 o  116.796   8.4382  158.452   22.441   0.0000   0.0000  158.452   22.441  ?   ?   116.796   8.4382 0.000000 8.438215 
1 1 1  -12   -5   28 o  228.638   7.9643  605.758   41.680   0.0000   0.0000  605.758   41.680  ?   ?   228.638   7.9643 0.000000 7.964264 
1 1 1  -12   -5   29 o  176.129   7.3045  359.722   29.429   0.0000   0.0000  359.722   29.429  ?   ?   176.129   7.3045 0.000000 7.304475 
1 1 1  -12   -5   30 o   40.758   15.198   16.141   19.034   0.0000   0.0000   16.141   19.034  ?   ?    40.758   15.198 0.000000 15.19792 
1 1 1  -12   -5   31 o   35.750   10.021   15.527   8.5411   0.0000   0.0000   15.527   8.5411  ?   ?    35.750   10.021 0.000000 10.02089 
1 1 1  -12   -5   32 o   52.984   8.5862   33.813   10.072   0.0000   0.0000   33.813   10.072  ?   ?    52.984   8.5862 0.000000 8.586191 
1 1 1  -12   -5   33 o   75.526   7.6200   67.688   13.013   0.0000   0.0000   67.688   13.013  ?   ?    75.526   7.6200 0.000000 7.619953 
1 1 1  -12   -5   34 o   87.113   14.934   98.981   28.750   0.0000   0.0000   98.981   28.750  ?   ?    87.113   14.934 0.000000 14.93357 
1 1 1  -12   -5   35 o   53.146   16.492   38.964   22.184   0.0000   0.0000   38.964   22.184  ?   ?    53.146   16.492 0.000000 16.49176 
1 1 1  -12   -5   36 o   49.496   9.0583   30.561   9.8994   0.0000   0.0000   30.561   9.8994  ?   ?    49.496   9.0583 0.000000 9.058269 
1 1 1  -12   -5   37 o   68.890   8.5210   58.389   13.170   0.0000   0.0000   58.389   13.170  ?   ?    68.890   8.5210 0.000000 8.520956 
1 1 1  -12   -5   38 o   35.062   12.448   15.307   12.552   0.0000   0.0000   15.307   12.552  ?   ?    35.062   12.448 0.000000 12.44831 
1 1 1  -12   -5   39 o   39.098   12.032   20.858   11.837   0.0000   0.0000   20.858   11.837  ?   ?    39.098   12.032 0.000000 12.03236 
1 1 1  -12   -5   40 o   45.862   11.120   28.629   11.569   0.0000   0.0000   28.629   11.569  ?   ?    45.862   11.120 0.000000 11.11988 
1 1 1  -12   -4    1 o  947.369   22.018 10343.38  478.186 10650.12  676.081 10036.32  676.434  958.356   30.813  929.960   31.776 28.39581 44.26262 
1 1 1  -12   -4    2 o  632.408   15.298  4594.77  221.783  4648.31  313.391  4541.05  313.907  635.001   21.560  627.575   21.852 7.426208 30.69775 
1 1 1  -12   -4    3 o  328.247   9.4187  1236.97   70.802  1253.88   99.835  1219.85  100.425  330.234   13.214  325.695   13.479 4.539490 18.87615 
1 1 1  -12   -4    4 f  103.500   6.5816  123.322   15.535  139.774   21.803  106.358   22.141  110.052   8.7132   95.744   10.247 14.30836 13.45038 
1 1 1  -12   -4    5 o  343.036   13.754  1352.78  107.938   0.0000   0.0000  1352.78  107.938  ?   ?   343.036   13.754 0.000000 13.75361 
1 1 1  -12   -4    6 o  215.452   10.936  533.885   53.839   0.0000   0.0000  533.885   53.839  ?   ?   215.452   10.936 0.000000 10.93628 
1 1 1  -12   -4    7 o  626.906   21.596  4525.29  309.897   0.0000   0.0000  4525.29  309.897  ?   ?   626.906   21.596 0.000000 21.59559 
1 1 1  -12   -4    8 o  863.318   28.644  8606.43  566.115  8606.43  566.115   0.0000   0.0000  863.318   28.644  ?   ?  0.000000 28.64419 
1 1 1  -12   -4    9 o  483.796   12.348  2688.02  136.839  2762.49  192.604  2612.13  194.447  490.018   17.172  476.409   17.836 13.60919 24.75880 
1 1 1  -12   -4   10 o  172.908   10.425  344.283   41.133   0.0000   0.0000  344.283   41.133  ?   ?   172.908   10.425 0.000000 10.42547 
1 1 1  -12   -4   11 o  339.402   9.6973  1322.81   75.374  1395.30  105.327  1246.72  107.909  348.317   13.215  329.119   14.337 19.19751 19.49783 
1 1 1  -12   -4   12 o  502.822   12.764  2905.98  147.006  2960.40  206.200  2849.72  209.639  506.861   17.773  497.185   18.425 9.675507 25.60034 
1 1 1  -12   -4   13 o  376.676   14.257  1633.93  122.890   0.0000   0.0000  1633.93  122.890  ?   ?   376.676   14.257 0.000000 14.25720 
1 1 1  -12   -4   14 o  455.297   16.394  2392.11  170.829   0.0000   0.0000  2392.11  170.829  ?   ?   455.297   16.394 0.000000 16.39371 
1 1 1  -12   -4   15 o  604.194   14.848  4207.57  205.655   0.0000   0.0000  4207.57  205.655  ?   ?   604.194   14.848 0.000000 14.84785 
1 1 1  -12   -4   16 o  323.797   9.3283  1205.95   69.171   0.0000   0.0000  1205.95   69.171  ?   ?   323.797   9.3283 0.000000 9.328312 
1 1 1  -12   -4   17 o  255.228   8.2313  749.277   48.098   0.0000   0.0000  749.277   48.098  ?   ?   255.228   8.2313 0.000000 8.231309 
1 1 1  -12   -4   18 o   83.484   6.9052   80.592   13.097   0.0000   0.0000   80.592   13.097  ?   ?    83.484   6.9052 0.000000 6.905173 
1 1 1  -12   -4   19 o  245.070   8.1725  691.411   45.850   0.0000   0.0000  691.411   45.850  ?   ?   245.070   8.1725 0.000000 8.172543 
1 1 1  -12   -4   20 o  116.271   6.7852  155.874   18.007   0.0000   0.0000  155.874   18.007  ?   ?   116.271   6.7852 0.000000 6.785203 
1 1 1  -12   -4   21 o  157.960   7.0764  287.495   25.560   0.0000   0.0000  287.495   25.560  ?   ?   157.960   7.0764 0.000000 7.076411 
1 1 1  -12   -4   22 o  203.079   11.912  479.267   55.213   0.0000   0.0000  479.267   55.213  ?   ?   203.079   11.912 0.000000 11.91202 
1 1 1  -12   -4   23 o  239.748   12.582  669.260   68.908   0.0000   0.0000  669.260   68.908  ?   ?   239.748   12.582 0.000000 12.58167 
1 1 1  -12   -4   24 o  298.808   9.0087  1031.95   61.639   0.0000   0.0000  1031.95   61.639  ?   ?   298.808   9.0087 0.000000 9.008709 
1 1 1  -12   -4   25 o  118.968   6.9320  163.557   18.824   0.0000   0.0000  163.557   18.824  ?   ?   118.968   6.9320 0.000000 6.931995 
1 1 1  -12   -4   26 o  375.318   10.252  1635.06   88.129   0.0000   0.0000  1635.06   88.129  ?   ?   375.318   10.252 0.000000 10.25241 
1 1 1  -12   -4   27 o   61.907   8.8833   45.249   12.246   0.0000   0.0000   45.249   12.246  ?   ?    61.907   8.8833 0.000000 8.883348 
1 1 1  -12   -4   28 o  157.607   9.0024  289.123   32.391   0.0000   0.0000  289.123   32.391  ?   ?   157.607   9.0024 0.000000 9.002417 
1 1 1  -12   -4   30 o   57.418   9.4400   39.513   11.994   0.0000   0.0000   39.513   11.994  ?   ?    57.418   9.4400 0.000000 9.439989 
1 1 1  -12   -4   31 o   41.015   9.5512   20.561   8.8123   0.0000   0.0000   20.561   8.8123  ?   ?    41.015   9.5512 0.000000 9.551234 
1 1 1  -12   -4   32 o  132.273   7.2200  204.870   21.810   0.0000   0.0000  204.870   21.810  ?   ?   132.273   7.2200 0.000000 7.220040 
1 1 1  -12   -4   33 o   47.871   8.9908   27.985   9.5044   0.0000   0.0000   27.985   9.5044  ?   ?    47.871   8.9908 0.000000 8.990779 
1 1 1  -12   -4   34 o   58.478   7.9678   41.145   10.404   0.0000   0.0000   41.145   10.404  ?   ?    58.478   7.9678 0.000000 7.967779 
1 1 1  -12   -4   35 o   41.050   16.526   16.148   23.864   0.0000   0.0000   16.148   23.864  ?   ?    41.050   16.526 0.000000 16.52626 
1 1 1  -12   -4   36 o   61.804   19.931   58.826   32.124   0.0000   0.0000   58.826   32.124  ?   ?    61.804   19.931 0.000000 19.93129 
1 1 1  -12   -4   37 o   48.035   10.682   29.821   11.458   0.0000   0.0000   29.821   11.458  ?   ?    48.035   10.682 0.000000 10.68161 
1 1 1  -12   -4   38 o   39.270   9.9900   19.984   9.0135   0.0000   0.0000   19.984   9.0135  ?   ?    39.270   9.9900 0.000000 9.990015 
1 1 1  -12   -4   39 o   28.412   11.044   8.1508   10.318   0.0000   0.0000   8.1508   10.318  ?   ?    28.412   11.044 0.000000 11.04427 
1 1 1  -12   -4   40 o   54.881   11.342   40.695   13.797   0.0000   0.0000   40.695   13.797  ?   ?    54.881   11.342 0.000000 11.34170 
1 1 1  -12   -3    1 o  287.041   8.7325  946.061   57.395  1007.16   81.138  884.864   81.200  295.952   11.984  277.303   12.808 18.64893 17.54020 
1 1 1  -12   -3    2 o  497.658   12.589  2844.90  143.512  2927.08  202.784  2762.43  203.130  504.290   17.568  489.818   18.121 14.47232 25.23906 
1 1 1  -12   -3    3 o  339.106   9.6124  1320.15   74.650  1261.34  105.348  1379.45  105.795  331.170   13.907  346.398   13.348 -15.22852 19.27618 
1 1 1  -12   -3    4 o  193.492   7.3844  429.936   32.695  430.834   45.995  429.019   46.484  193.517   10.406  193.099   10.541 0.4186554 14.81209 
1 1 1  -12   -3    5 o  1447.50   33.057 24198.72  1096.94 25419.15  1550.85 22976.84  1551.76  1477.75   45.835  1403.71   48.294 74.04053 66.58218 
1 1 1  -12   -3    6 o  118.517   9.5966  162.157   25.851   0.0000   0.0000  162.157   25.851  ?   ?   118.517   9.5966 0.000000 9.596629 
1 1 1  -12   -3    8 o  1041.02   34.237 12546.00  815.959   0.0000   0.0000 12546.00  815.959  ?   ?   1041.02   34.237 0.000000 34.23734 
1 1 1  -12   -3    9 o  337.480   13.712  1309.65  105.864   0.0000   0.0000  1309.65  105.864  ?   ?   337.480   13.712 0.000000 13.71223 
1 1 1  -12   -3   10 o  103.864   6.7987  124.233   16.099  137.930   22.451  109.734   23.098  109.283   9.0423   97.227   10.531 12.05546 13.88025 
1 1 1  -12   -3   11 o  451.339   11.783  2340.04  121.809  2540.42  171.095  2134.09  173.456  469.869   15.907  430.411   17.617 39.45816 23.73567 
1 1 1  -12   -3   12 o  519.793   13.076  3105.70  155.688  3075.73  218.605  3136.55  221.781  516.547   18.491  521.622   18.577 -5.075256 26.21053 
1 1 1  -12   -3   13 o  590.189   14.526  4006.04  196.531  4069.25  276.120  3941.15  279.789  593.531   20.323  583.966   20.934 9.565063 29.17643 
1 1 1  -12   -3   14 o  373.970   14.189  1611.88  121.423   0.0000   0.0000  1611.88  121.423  ?   ?   373.970   14.189 0.000000 14.18907 
1 1 1  -12   -3   15 o  400.669   14.886  1852.84  136.493   0.0000   0.0000  1852.84  136.493  ?   ?   400.669   14.886 0.000000 14.88613 
1 1 1  -12   -3   16 o  411.929   11.096  1953.66  104.687   0.0000   0.0000  1953.66  104.687  ?   ?   411.929   11.096 0.000000 11.09604 
1 1 1  -12   -3   17 o  439.910   11.372  2229.97  114.586   0.0000   0.0000  2229.97  114.586  ?   ?   439.910   11.372 0.000000 11.37187 
1 1 1  -12   -3   18 o  256.098   8.1811  754.642   47.969   0.0000   0.0000  754.642   47.969  ?   ?   256.098   8.1811 0.000000 8.181149 
1 1 1  -12   -3   19 o  195.581   7.5164  440.286   33.638   0.0000   0.0000  440.286   33.638  ?   ?   195.581   7.5164 0.000000 7.516382 
1 1 1  -12   -3   20 o  178.943   7.1053  368.614   29.089   0.0000   0.0000  368.614   29.089  ?   ?   178.943   7.1053 0.000000 7.105327 
1 1 1  -12   -3   21 o  109.845   6.7038  139.210   16.801   0.0000   0.0000  139.210   16.801  ?   ?   109.845   6.7038 0.000000 6.703810 
1 1 1  -12   -3   22 o  135.687   6.9253  212.316   21.470   0.0000   0.0000  212.316   21.470  ?   ?   135.687   6.9253 0.000000 6.925343 
1 1 1  -12   -3   23 o  184.995   11.797  398.277   49.770   0.0000   0.0000  398.277   49.770  ?   ?   184.995   11.797 0.000000 11.79708 
1 1 1  -12   -3   24 o  182.582   11.901  388.545   49.540   0.0000   0.0000  388.545   49.540  ?   ?   182.582   11.901 0.000000 11.90072 
1 1 1  -12   -3   25 o  199.023   7.6223  457.285   34.713   0.0000   0.0000  457.285   34.713  ?   ?   199.023   7.6223 0.000000 7.622332 
1 1 1  -12   -3   26 o  175.859   11.922  361.684   47.777   0.0000   0.0000  361.684   47.777  ?   ?   175.859   11.922 0.000000 11.92158 
1 1 1  -12   -3   27 o   53.633   7.8562   33.915   9.3729   0.0000   0.0000   33.915   9.3729  ?   ?    53.633   7.8562 0.000000 7.856229 
1 1 1  -12   -3   28 o  174.998   9.3247  356.572   37.273   0.0000   0.0000  356.572   37.273  ?   ?   174.998   9.3247 0.000000 9.324746 
1 1 1  -12   -3   30 o  182.472   7.7068  387.525   32.166   0.0000   0.0000  387.525   32.166  ?   ?   182.472   7.7068 0.000000 7.706819 
1 1 1  -12   -3   31 o  153.979   7.1910  276.440   25.313   0.0000   0.0000  276.440   25.313  ?   ?   153.979   7.1910 0.000000 7.191010 
1 1 1  -12   -3   32 o  116.064   7.2282  157.846   19.137   0.0000   0.0000  157.846   19.137  ?   ?   116.064   7.2282 0.000000 7.228155 
1 1 1  -12   -3   33 o   46.318   9.1002   26.263   9.3179   0.0000   0.0000   26.263   9.3179  ?   ?    46.318   9.1002 0.000000 9.100184 
1 1 1  -12   -3   34 o   35.779   10.536   15.836   9.2235   0.0000   0.0000   15.836   9.2235  ?   ?    35.779   10.536 0.000000 10.53648 
1 1 1  -12   -3   35 o   85.445   7.8658   87.486   15.235   0.0000   0.0000   87.486   15.235  ?   ?    85.445   7.8658 0.000000 7.865806 
1 1 1  -12   -3   37 o   63.214   19.833   62.857   31.990   0.0000   0.0000   62.857   31.990  ?   ?    63.214   19.833 0.000000 19.83344 
1 1 1  -12   -3   38 o   81.897   8.3409   82.352   15.441   0.0000   0.0000   82.352   15.441  ?   ?    81.897   8.3409 0.000000 8.340949 
1 1 1  -12   -3   39 o   54.030   9.4517   37.371   11.281   0.0000   0.0000   37.371   11.281  ?   ?    54.030   9.4517 0.000000 9.451711 
1 1 1  -12   -3   40 o   51.503   11.324   35.812   13.006   0.0000   0.0000   35.812   13.006  ?   ?    51.503   11.324 0.000000 11.32441 
1 1 1  -12   -2    1 o  1177.14   27.073 16004.55  730.584 15561.43  1033.17 16447.74  1033.23  1155.35   39.065  1188.38   37.975 -33.02637 54.48089 
1 1 1  -12   -2    2 o  508.820   12.817  2973.89  149.389  3017.49  211.191  2930.23  211.344  512.008   18.021  504.507   18.304 7.500336 25.68634 
1 1 1  -12   -2    3 o  845.342   19.792  8216.69  383.544  8430.15  542.252  8002.98  542.575  854.525   27.717  832.405   28.475 22.12018 39.73774 
1 1 1  -12   -2    4 o  1251.70   28.663 18064.35  822.466 18321.01  1162.88 17807.46  1163.40  1256.30   40.431  1238.31   41.039 17.98657 57.60970 
1 1 1  -12   -2    5 o  299.039   8.9568  1026.48   61.332  1060.88   86.448  991.606   87.029  303.815   12.438  293.676   12.959 10.13962 17.96236 
1 1 1  -12   -2    6 o  912.993   30.174  9623.31  630.672  9623.31  630.672   0.0000   0.0000  912.993   30.174  ?   ?  0.000000 30.17406 
1 1 1  -12   -2    7 o  569.095   19.939  3727.17  259.725   0.0000   0.0000  3727.17  259.725  ?   ?   569.095   19.939 0.000000 19.93890 
1 1 1  -12   -2    8 o  445.137   16.489  2278.97  167.969   0.0000   0.0000  2278.97  167.969  ?   ?   445.137   16.489 0.000000 16.48872 
1 1 1  -12   -2    9 o  279.101   12.359  895.749   78.879   0.0000   0.0000  895.749   78.879  ?   ?   279.101   12.359 0.000000 12.35888 
1 1 1  -12   -2   10 o  802.354   18.949  7403.79  348.535  7856.40  492.147  6948.39  493.663  824.885   26.058  775.305   27.820 49.58075 38.11844 
1 1 1  -12   -2   11 o  1170.52   27.018 15829.00  724.976 16531.94  1024.21 15123.14  1026.34  1191.31   37.550  1138.45   39.385 52.85522 54.41670 
1 1 1  -12   -2   12 f  753.493   17.949  6534.88  310.049  6857.82  437.186  6208.09  439.777  770.045   24.798  732.226   26.242 37.81866 36.10492 
1 1 1  -12   -2   13 o  418.785   11.184  2015.75  107.273  2098.38  150.326  1930.02  153.126  426.774   15.390  409.134   16.359 17.64041 22.46071 
1 1 1  -12   -2   14 o  385.836   10.599  1711.57   93.660  1770.55  130.887  1649.68  134.082  391.904   14.594  378.131   15.501 13.77301 21.28984 
1 1 1  -12   -2   15 f  451.410   16.322  2354.36  168.628   0.0000   0.0000  2354.36  168.628  ?   ?   451.410   16.322 0.000000 16.32202 
1 1 1  -12   -2   16 o  227.339   10.604  595.711   55.110   0.0000   0.0000  595.711   55.110  ?   ?   227.339   10.604 0.000000 10.60366 
1 1 1  -12   -2   17 f  633.284   15.285  4635.49  221.900   0.0000   0.0000  4635.49  221.900  ?   ?   633.284   15.285 0.000000 15.28480 
1 1 1  -12   -2   18 o  244.346   8.1518  687.017   45.599   0.0000   0.0000  687.017   45.599  ?   ?   244.346   8.1518 0.000000 8.151844 
1 1 1  -12   -2   19 f  150.705   6.8023  261.430   23.440   0.0000   0.0000  261.430   23.440  ?   ?   150.705   6.8023 0.000000 6.802283 
1 1 1  -12   -2   20 o  238.941   7.9019  657.336   43.224   0.0000   0.0000  657.336   43.224  ?   ?   238.941   7.9019 0.000000 7.901870 
1 1 1  -12   -2   21 o  260.036   8.3995  779.324   50.005   0.0000   0.0000  779.324   50.005  ?   ?   260.036   8.3995 0.000000 8.399520 
1 1 1  -12   -2   22 o  388.469   10.505  1744.78   93.467   0.0000   0.0000  1744.78   93.467  ?   ?   388.469   10.505 0.000000 10.50518 
1 1 1  -12   -2   23 o  353.588   9.6755  1444.91   78.354   0.0000   0.0000  1444.91   78.354  ?   ?   353.588   9.6755 0.000000 9.675474 
1 1 1  -12   -2   24 o   92.959   12.573  102.170   26.108   0.0000   0.0000  102.170   26.108  ?   ?    92.959   12.573 0.000000 12.57347 
1 1 1  -12   -2   25 o   96.281   12.699  109.692   27.346   0.0000   0.0000  109.692   27.346  ?   ?    96.281   12.699 0.000000 12.69876 
1 1 1  -12   -2   26 o  269.067   13.439  848.360   82.630   0.0000   0.0000  848.360   82.630  ?   ?   269.067   13.439 0.000000 13.43861 
1 1 1  -12   -2   27 o  237.279   8.0317  651.256   43.625   0.0000   0.0000  651.256   43.625  ?   ?   237.279   8.0317 0.000000 8.031707 
1 1 1  -12   -2   29 o  104.189   8.3329  126.772   19.737   0.0000   0.0000  126.772   19.737  ?   ?   104.189   8.3329 0.000000 8.332861 
1 1 1  -12   -2   30 o   58.260   9.0547   40.517   11.701   0.0000   0.0000   40.517   11.701  ?   ?    58.260   9.0547 0.000000 9.054741 
1 1 1  -12   -2   31 o  132.884   7.1995  206.026   21.850   0.0000   0.0000  206.026   21.850  ?   ?   132.884   7.1995 0.000000 7.199489 
1 1 1  -12   -2   32 o   44.985   8.8843   24.615   8.8369   0.0000   0.0000   24.615   8.8369  ?   ?    44.985   8.8843 0.000000 8.884289 
1 1 1  -12   -2   33 o   44.405   10.408   24.523   10.409   0.0000   0.0000   24.523   10.409  ?   ?    44.405   10.408 0.000000 10.40806 
1 1 1  -12   -2   34 o   70.074   8.5379   59.105   13.433   0.0000   0.0000   59.105   13.433  ?   ?    70.074   8.5379 0.000000 8.537911 
1 1 1  -12   -2   35 o   74.726   8.2935   67.358   13.968   0.0000   0.0000   67.358   13.968  ?   ?    74.726   8.2935 0.000000 8.293460 
1 1 1  -12   -2   36 o   34.043   10.284   14.515   8.7008   0.0000   0.0000   14.515   8.7008  ?   ?    34.043   10.284 0.000000 10.28432 
1 1 1  -12   -2   37 o   34.111   15.514  -4.9779   26.552   0.0000   0.0000  -4.9779   26.552  ?   ?    34.111   15.514 0.000000 15.51414 
1 1 1  -12   -2   38 o   47.293   18.470   31.362   28.968   0.0000   0.0000   31.362   28.968  ?   ?    47.293   18.470 0.000000 18.47047 
1 1 1  -12   -2   39 o   55.874   9.8062   40.136   12.103   0.0000   0.0000   40.136   12.103  ?   ?    55.874   9.8062 0.000000 9.806231 
1 1 1  -12   -2   40 o   37.936   10.595   19.167   9.5660   0.0000   0.0000   19.167   9.5660  ?   ?    37.936   10.595 0.000000 10.59477 
1 1 1  -12   -1    1 o  733.212   17.435  6180.57  293.054  6474.79  414.451  5886.37  414.431  749.048   24.168  713.918   25.363 35.13055 35.03340 
1 1 1  -12   -1    2 o  1044.53   24.127 12568.64  577.722 12738.36  816.949 12398.86  817.096  1048.43   34.035  1034.19   34.513 14.23938 48.47224 
1 1 1  -12   -1    3 o  864.187   20.201  8586.86  400.206  8850.36  565.856  8323.14  566.098  875.606   28.227  848.902   29.133 26.70422 40.56446 
1 1 1  -12   -1    4 o  346.117   9.7552  1375.13   77.326  1402.61  109.211  1347.51  109.499  349.320   13.664  342.356   13.981 6.964050 19.54960 
1 1 1  -12   -1    5 o  452.549   16.605  2354.88  171.978  2354.88  171.978   0.0000   0.0000  452.549   16.605  ?   ?  0.000000 16.60525 
1 1 1  -12   -1    6 o  923.484   21.473  9805.25  454.593  9885.18  642.545  9725.16  643.238  925.344   30.331  917.754   30.616 7.590332 43.09690 
1 1 1  -12   -1    7 o  992.804   32.716 11394.58  743.572   0.0000   0.0000 11394.58  743.572  ?   ?   992.804   32.716 0.000000 32.71552 
1 1 1  -12   -1    8 o  233.324   11.414  626.105   60.866   0.0000   0.0000  626.105   60.866  ?   ?   233.324   11.414 0.000000 11.41403 
1 1 1  -12   -1    9 o  960.115   31.756 10665.68  697.989   0.0000   0.0000 10665.68  697.989  ?   ?   960.115   31.756 0.000000 31.75587 
1 1 1  -12   -1   10 o  485.097   17.637  2708.71  195.805   0.0000   0.0000  2708.71  195.805  ?   ?   485.097   17.637 0.000000 17.63682 
1 1 1  -12   -1   11 o  542.743   13.561  3383.24  168.723  3593.15  237.868  3170.70  239.360  558.525   18.604  524.431   19.946 34.09430 27.27539 
1 1 1  -12   -1   12 o  1121.80   25.954 14552.88  667.442 14898.77  942.764 14205.30  945.052  1129.67   36.452  1102.48   37.447 27.18555 52.25909 
1 1 1  -12   -1   13 o  742.964   17.739  6360.13  302.134  6577.37  425.945  6140.14  428.633  753.322   24.698  727.477   25.743 25.84460 35.67449 
1 1 1  -12   -1   14 o  461.088   12.010  2445.86  126.841  2535.33  177.990  2353.54  180.805  468.678   16.592  451.362   17.507 17.31616 24.12051 
1 1 1  -12   -1   15 o  274.220   8.7317  864.470   54.821  906.484   76.208  819.413   78.919  280.466   11.880  266.492   12.957 13.97449 17.57867 
1 1 1  -12   -1   16 o   99.328   8.8177  114.242   19.870   0.0000   0.0000  114.242   19.870  ?   ?    99.328   8.8177 0.000000 8.817666 
1 1 1  -12   -1   17 o  344.513   13.386  1371.25  105.518   0.0000   0.0000  1371.25  105.518  ?   ?   344.513   13.386 0.000000 13.38597 
1 1 1  -12   -1   18 o  343.602   9.9330  1359.97   78.159   0.0000   0.0000  1359.97   78.159  ?   ?   343.602   9.9330 0.000000 9.932952 
1 1 1  -12   -1   19 o   82.041   6.8826   77.862   12.825   0.0000   0.0000   77.862   12.825  ?   ?    82.041   6.8826 0.000000 6.882615 
1 1 1  -12   -1   20 o  180.702   7.1511  375.905   29.565   0.0000   0.0000  375.905   29.565  ?   ?   180.702   7.1511 0.000000 7.151087 
1 1 1  -12   -1   21 o   98.030   6.7295  110.981   15.031   0.0000   0.0000  110.981   15.031  ?   ?    98.030   6.7295 0.000000 6.729482 
1 1 1  -12   -1   22 o  236.888   8.0037  646.893   43.402   0.0000   0.0000  646.893   43.402  ?   ?   236.888   8.0037 0.000000 8.003730 
1 1 1  -12   -1   23 o  128.283   6.7121  189.818   19.671   0.0000   0.0000  189.818   19.671  ?   ?   128.283   6.7121 0.000000 6.712134 
1 1 1  -12   -1   24 o  268.328   8.5859  831.415   52.746   0.0000   0.0000  831.415   52.746  ?   ?   268.328   8.5859 0.000000 8.585926 
1 1 1  -12   -1   25 o  166.869   11.874  325.080   45.126   0.0000   0.0000  325.080   45.126  ?   ?   166.869   11.874 0.000000 11.87411 
1 1 1  -12   -1   26 o  224.083   12.657  587.449   64.756   0.0000   0.0000  587.449   64.756  ?   ?   224.083   12.657 0.000000 12.65739 
1 1 1  -12   -1   28 o  165.202   7.2794  315.899   27.500   0.0000   0.0000  315.899   27.500  ?   ?   165.202   7.2794 0.000000 7.279354 
1 1 1  -12   -1   29 f  229.273   7.9253  610.166   41.592   0.0000   0.0000  610.166   41.592  ?   ?   229.273   7.9253 0.000000 7.925251 
1 1 1  -12   -1   30 o   53.090   8.7009   33.681   10.223   0.0000   0.0000   33.681   10.223  ?   ?    53.090   8.7009 0.000000 8.700927 
1 1 1  -12   -1   31 o  126.739   8.7730  189.061   25.332   0.0000   0.0000  189.061   25.332  ?   ?   126.739   8.7730 0.000000 8.773010 
1 1 1  -12   -1   32 o   91.021   7.2977   97.330   15.100   0.0000   0.0000   97.330   15.100  ?   ?    91.021   7.2977 0.000000 7.297684 
1 1 1  -12   -1   33 o  118.173   7.4224  164.409   20.006   0.0000   0.0000  164.409   20.006  ?   ?   118.173   7.4224 0.000000 7.422382 
1 1 1  -12   -1   34 o   62.650   8.4450   47.337   11.820   0.0000   0.0000   47.337   11.820  ?   ?    62.650   8.4450 0.000000 8.444980 
1 1 1  -12   -1   35 o   26.036   9.7171   6.5972   7.7846   0.0000   0.0000   6.5972   7.7846  ?   ?    26.036   9.7171 0.000000 9.717084 
1 1 1  -12   -1   36 o   79.391   9.3112   77.412   16.625   0.0000   0.0000   77.412   16.625  ?   ?    79.391   9.3112 0.000000 9.311249 
1 1 1  -12   -1   37 o   43.138   10.070   23.775   9.7757   0.0000   0.0000   23.775   9.7757  ?   ?    43.138   10.070 0.000000 10.06951 
1 1 1  -12   -1   38 o  128.038   7.6691  198.279   22.407   0.0000   0.0000  198.279   22.407  ?   ?   128.038   7.6691 0.000000 7.669050 
1 1 1  -12   -1   39 f   21.834   10.580 -21.7264   16.387   0.0000   0.0000 -21.7264   16.387  ?   ?    21.834   10.580 0.000000 10.58018 
1 1 1  -12   -1   40 o   30.063   10.243   11.172   8.4541   0.0000   0.0000   11.172   8.4541  ?   ?    30.063   10.243 0.000000 10.24325 
1 1 1  -12    0    1 o  1022.38   23.649 12042.15  554.271 12528.91  783.931 11555.58  783.784  1039.86   32.927  998.147   34.304 41.71021 47.54973 
1 1 1  -12    0    2 o  831.219   19.510  7943.75  371.772  7737.92  525.731  8149.63  525.800  818.578   28.057  840.255   27.333 -21.67676 39.17027 
1 1 1  -12    0    3 o  704.992   16.831  5708.49  272.012  5665.69  384.543  5751.35  384.824  701.211   23.957  706.523   23.793 -5.312073 33.76498 
1 1 1  -12    0    4 f  930.545   30.740  9998.37  654.854  9998.37  654.854   0.0000   0.0000  930.545   30.740  ?   ?  0.000000 30.74002 
1 1 1  -12    0    5 o  520.268   13.059  3107.97  155.629  3080.43  219.885  3135.60  220.302  517.499   18.565  522.131   18.434 -4.632263 26.16232 
1 1 1  -12    0    6 o  773.133   18.262  6866.54  323.667  6967.67  457.541  6765.23  457.927  777.546   25.704  766.088   26.113 11.45795 36.64121 
1 1 1  -12    0    7 o  266.566   12.049  816.965   73.442   0.0000   0.0000  816.965   73.442  ?   ?   266.566   12.049 0.000000 12.04941 
1 1 1  -12    0    8 o  661.198   22.652  5036.46  342.846   0.0000   0.0000  5036.46  342.846  ?   ?   661.198   22.652 0.000000 22.65217 
1 1 1  -12    0    9 f  771.745   25.986  6873.06  459.085   0.0000   0.0000  6873.06  459.085  ?   ?   771.745   25.986 0.000000 25.98602 
1 1 1  -12    0   10 o  812.946   27.272  7637.68  507.540   0.0000   0.0000  7637.68  507.540  ?   ?   812.946   27.272 0.000000 27.27248 
1 1 1  -12    0   11 o  329.049   9.5432  1243.36   71.911  1216.59  101.008  1270.88  102.402  325.172   13.580  332.371   13.467 -7.198059 19.12562 
1 1 1  -12    0   12 o  410.721   11.021  1938.18  103.679  1951.61  145.843  1924.46  147.419  411.670   15.481  408.757   15.762 2.912628 22.09312 
1 1 1  -12    0   13 o  166.891   7.2953  320.152   27.843  364.715   38.671  272.180   40.123  177.987   9.5120  153.497   11.486 24.49045 14.91299 
1 1 1  -12    0   14 o  269.767   8.6523  836.345   53.439  896.155   74.510  772.991   76.685  278.964   11.677  258.902   12.962 20.06131 17.44573 
1 1 1  -12    0   15 o  396.717   10.803  1810.80   98.154  1824.94  137.415  1796.07  140.248  397.552   15.105  394.305   15.546 3.247040 21.67607 
1 1 1  -12    0   16 o  373.509   10.215  1605.47   87.385   0.0000   0.0000  1605.47   87.385  ?   ?   373.509   10.215 0.000000 10.21514 
1 1 1  -12    0   17 o  120.229   8.8330  167.046   24.175   0.0000   0.0000  167.046   24.175  ?   ?   120.229   8.8330 0.000000 8.832985 
1 1 1  -12    0   18 o  297.956   12.192  1025.64   83.102   0.0000   0.0000  1025.64   83.102  ?   ?   297.956   12.192 0.000000 12.19212 
1 1 1  -12    0   19 o  276.185   8.5561  878.194   54.107   0.0000   0.0000  878.194   54.107  ?   ?   276.185   8.5561 0.000000 8.556142 
1 1 1  -12    0   20 o  198.115   7.5012  451.915   34.006   0.0000   0.0000  451.915   34.006  ?   ?   198.115   7.5012 0.000000 7.501171 
1 1 1  -12    0   21 o  165.695   7.2136  316.316   27.335   0.0000   0.0000  316.316   27.335  ?   ?   165.695   7.2136 0.000000 7.213598 
1 1 1  -12    0   22 o  231.541   7.9741  618.014   42.263   0.0000   0.0000  618.014   42.263  ?   ?   231.541   7.9741 0.000000 7.974098 
1 1 1  -12    0   23 o  177.960   7.2975  365.143   29.708   0.0000   0.0000  365.143   29.708  ?   ?   177.960   7.2975 0.000000 7.297490 
1 1 1  -12    0   24 o   78.600   6.9716   71.661   12.432   0.0000   0.0000   71.661   12.432  ?   ?    78.600   6.9716 0.000000 6.971622 
1 1 1  -12    0   25 o  136.159   6.9191  214.022   21.526   0.0000   0.0000  214.022   21.526  ?   ?   136.159   6.9191 0.000000 6.919111 
1 1 1  -12    0   26 o  187.225   12.203  410.015   52.092   0.0000   0.0000  410.015   52.092  ?   ?   187.225   12.203 0.000000 12.20329 
1 1 1  -12    0   27 o  145.793   12.104  249.650   40.091   0.0000   0.0000  249.650   40.091  ?   ?   145.793   12.104 0.000000 12.10427 
1 1 1  -12    0   28 o   32.417   9.3328   12.476   7.3099   0.0000   0.0000   12.476   7.3099  ?   ?    32.417   9.3328 0.000000 9.332817 
1 1 1  -12    0   29 o  126.584   6.9233  185.836   20.014   0.0000   0.0000  185.836   20.014  ?   ?   126.584   6.9233 0.000000 6.923298 
1 1 1  -12    0   30 o  177.226   7.4684  365.359   30.275   0.0000   0.0000  365.359   30.275  ?   ?   177.226   7.4684 0.000000 7.468434 
1 1 1  -12    0   31 o  131.597   7.1468  202.023   21.480   0.0000   0.0000  202.023   21.480  ?   ?   131.597   7.1468 0.000000 7.146847 
1 1 1  -12    0   32 f   89.996   8.6936   96.133   17.713   0.0000   0.0000   96.133   17.713  ?   ?    89.996   8.6936 0.000000 8.693581 
1 1 1  -12    0   33 o  114.631   7.2018  154.493   18.830   0.0000   0.0000  154.493   18.830  ?   ?   114.631   7.2018 0.000000 7.201794 
1 1 1  -12    0   34 o   53.144   8.6144   34.334   10.136   0.0000   0.0000   34.334   10.136  ?   ?    53.144   8.6144 0.000000 8.614419 
1 1 1  -12    0   35 o  124.833   7.4215  185.063   21.143   0.0000   0.0000  185.063   21.143  ?   ?   124.833   7.4215 0.000000 7.421533 
1 1 1  -12    0   36 o   91.567   7.5927  100.493   15.795   0.0000   0.0000  100.493   15.795  ?   ?    91.567   7.5927 0.000000 7.592722 
1 1 1  -12    0   37 o   39.103   10.183   19.567   9.2170   0.0000   0.0000   19.567   9.2170  ?   ?    39.103   10.183 0.000000 10.18312 
1 1 1  -12    0   38 o   87.714   7.8043   93.541   15.529   0.0000   0.0000   93.541   15.529  ?   ?    87.714   7.8043 0.000000 7.804284 
1 1 1  -12    0   39 o   32.939   10.141   13.947   8.4069   0.0000   0.0000   13.947   8.4069  ?   ?    32.939   10.141 0.000000 10.14066 
1 1 1  -12    0   40 o   48.943   18.105   37.656   26.914   0.0000   0.0000   37.656   26.914  ?   ?    48.943   18.105 0.000000 18.10546 
1 1 1  -12    1    1 o  400.608   10.759  1842.63   98.717  1930.91  139.776  1754.77  139.439  409.789   14.904  390.564   15.605 19.22467 21.57884 
1 1 1  -12    1    2 f  521.331   13.098  3121.21  156.409  3133.09  221.278  3109.35  221.114  521.828   18.527  519.838   18.584 1.989563 26.24164 
1 1 1  -12    1    3 o  248.111   11.634  707.794   65.988  707.794   65.988   0.0000   0.0000  248.111   11.634  ?   ?  0.000000 11.63415 
1 1 1  -12    1    4 o  1007.57   23.301 11676.79  538.214 11601.84  760.950 11751.81  761.350  1002.02   33.173  1008.53   32.975 -6.510681 46.77333 
1 1 1  -12    1    5 o  342.889   9.7476  1349.55   76.544  1407.29  108.046  1291.38  108.454  349.932   13.494  335.143   14.148 14.78931 19.55133 
1 1 1  -12    1    6 o  197.317   10.687  447.915   48.162   0.0000   0.0000  447.915   48.162  ?   ?   197.317   10.687 0.000000 10.68725 
1 1 1  -12    1    7 o  1071.69   24.717 13221.69  607.240 13540.40  858.555 12902.67  858.981  1081.74   34.666  1055.68   35.544 26.06384 49.65028 
1 1 1  -12    1    8 o  551.884   13.702  3496.16  173.356  3510.18  244.845  3482.07  245.481  552.255   19.370  550.022   19.500 2.233032 27.48503 
1 1 1  -12    1    9 o  712.069   24.194  5847.67  394.363   0.0000   0.0000  5847.67  394.363  ?   ?   712.069   24.194 0.000000 24.19390 
1 1 1  -12    1   10 o  405.144   15.524  1888.66  143.916   0.0000   0.0000  1888.66  143.916  ?   ?   405.144   15.524 0.000000 15.52401 
1 1 1  -12    1   11 o  968.129   32.152 10884.26  712.591   0.0000   0.0000 10884.26  712.591  ?   ?   968.129   32.152 0.000000 32.15220 
1 1 1  -12    1   12 o  253.224   8.3760  736.525   48.556  735.429   68.004  737.666   69.353  252.778   11.768  253.143   11.985 -0.3655090 16.79632 
1 1 1  -12    1   13 o  532.862   13.418  3267.21  163.784  3294.23  230.714  3239.76  232.548  534.059   18.874  529.552   19.188 4.506531 26.91479 
1 1 1  -12    1   14 o  620.871   15.248  4441.27  217.031  4720.13  305.743  4158.04  308.127  638.289   20.923  598.535   22.496 39.75385 30.72243 
1 1 1  -12    1   15 f  243.945   8.2732  684.141   46.199  685.735   64.367  682.447   66.349  243.887   11.545  243.252   11.935 0.6348419 16.60515 
1 1 1  -12    1   16 o  316.418   9.4307  1151.86   68.331  1142.45   95.230  1161.85   98.104  314.558   13.236  317.172   13.524 -2.613525 18.92267 
1 1 1  -12    1   17 o  172.643   9.6233  343.864   37.936   0.0000   0.0000  343.864   37.936  ?   ?   172.643   9.6233 0.000000 9.623268 
1 1 1  -12    1   18 f  393.494   14.729  1793.53  132.633   0.0000   0.0000  1793.53  132.633  ?   ?   393.494   14.729 0.000000 14.72934 
1 1 1  -12    1   19 o  156.515   9.1870  282.882   32.818   0.0000   0.0000  282.882   32.818  ?   ?   156.515   9.1870 0.000000 9.186996 
1 1 1  -12    1   20 o  319.010   9.5998  1173.51   70.125   0.0000   0.0000  1173.51   70.125  ?   ?   319.010   9.5998 0.000000 9.599816 
1 1 1  -12    1   21 o  251.473   8.4240  728.922   48.495   0.0000   0.0000  728.922   48.495  ?   ?   251.473   8.4240 0.000000 8.423987 
1 1 1  -12    1   22 o  129.001   7.0097  191.975   20.652   0.0000   0.0000  191.975   20.652  ?   ?   129.001   7.0097 0.000000 7.009693 
1 1 1  -12    1   23 o  228.135   8.0324  600.331   41.943   0.0000   0.0000  600.331   41.943  ?   ?   228.135   8.0324 0.000000 8.032374 
1 1 1  -12    1   24 o  124.922   6.8721  180.133   19.604   0.0000   0.0000  180.133   19.604  ?   ?   124.922   6.8721 0.000000 6.872077 
1 1 1  -12    1   25 o  362.254   10.166  1520.30   84.337   0.0000   0.0000  1520.30   84.337  ?   ?   362.254   10.166 0.000000 10.16560 
1 1 1  -12    1   26 o  154.907   8.9493  278.371   31.645   0.0000   0.0000  278.371   31.645  ?   ?   154.907   8.9493 0.000000 8.949315 
1 1 1  -12    1   27 o  136.802   12.061  220.004   37.437   0.0000   0.0000  220.004   37.437  ?   ?   136.802   12.061 0.000000 12.06067 
1 1 1  -12    1   28 o  177.697   12.354  371.964   50.012   0.0000   0.0000  371.964   50.012  ?   ?   177.697   12.354 0.000000 12.35394 
1 1 1  -12    1   29 o   88.289   13.409   94.239   26.288   0.0000   0.0000   94.239   26.288  ?   ?    88.289   13.409 0.000000 13.40934 
1 1 1  -12    1   30 o  148.742   7.0822  257.205   24.080   0.0000   0.0000  257.205   24.080  ?   ?   148.742   7.0822 0.000000 7.082234 
1 1 1  -12    1   31 o  130.726   7.2775  199.512   21.723   0.0000   0.0000  199.512   21.723  ?   ?   130.726   7.2775 0.000000 7.277466 
1 1 1  -12    1   32 o   40.475   9.9904   20.190   9.2129   0.0000   0.0000   20.190   9.2129  ?   ?    40.475   9.9904 0.000000 9.990378 
1 1 1  -12    1   33 o  110.237   8.6354  144.493   21.649   0.0000   0.0000  144.493   21.649  ?   ?   110.237   8.6354 0.000000 8.635394 
1 1 1  -12    1   34 o   99.579   8.8057  118.935   19.895   0.0000   0.0000  118.935   19.895  ?   ?    99.579   8.8057 0.000000 8.805678 
1 1 1  -12    1   35 o   49.038   9.2910   29.799   10.062   0.0000   0.0000   29.799   10.062  ?   ?    49.038   9.2910 0.000000 9.290978 
1 1 1  -12    1   36 o   38.546   10.070   18.852   8.9947   0.0000   0.0000   18.852   8.9947  ?   ?    38.546   10.070 0.000000 10.07014 
1 1 1  -12    1   37 o   65.300   9.5392   53.044   13.859   0.0000   0.0000   53.044   13.859  ?   ?    65.300   9.5392 0.000000 9.539240 
1 1 1  -12    1   38 o   13.120   6.2155  -5.6063   4.9899   0.0000   0.0000  -5.6063   4.9899  ?   ?    13.120   6.2155 0.000000 6.215456 
1 1 1  -12    1   39 o   53.299   10.123   36.707   11.917   0.0000   0.0000   36.707   11.917  ?   ?    53.299   10.123 0.000000 10.12285 
1 1 1  -12    2    1 o  821.242   19.287  7752.29  363.102  7878.19  513.833  7626.71  513.177  826.308   27.163  812.916   27.577 13.39227 38.70805 
1 1 1  -12    2    2 o  575.917   20.131  3816.97  265.369  3816.97  265.369   0.0000   0.0000  575.917   20.131  ?   ?  0.000000 20.13077 
1 1 1  -12    2    3 o  698.105   16.690  5596.12  267.100  5596.90  377.858  5595.34  377.616  697.126   23.678  697.031   23.666 0.9509277E-01 33.47762 
1 1 1  -12    2    4 o  352.229   9.9239  1424.07   80.052  1558.32  113.300  1290.25  113.122  368.264   13.443  334.954   14.768 33.31030 19.97054 
1 1 1  -12    2    5 o  265.063   12.049  807.727   73.022   0.0000   0.0000  807.727   73.022  ?   ?   265.063   12.049 0.000000 12.04868 
1 1 1  -12    2    6 o  1024.80   23.696 12083.13  556.684 12284.30  786.929 11881.61  787.612  1030.87   33.343  1013.66   33.942 17.21008 47.57934 
1 1 1  -12    2    7 o  741.114   17.602  6309.71  299.050  6158.87  422.565  6461.06  423.276  730.910   25.257  748.741   24.694 -17.83148 35.32287 
1 1 1  -12    2    8 o  418.151   11.135  2007.55  106.641  1928.12  150.554  2087.52  151.074  409.411   16.072  426.075   15.493 -16.66373 22.32363 
1 1 1  -12    2    9 o  746.351   17.724  6402.77  303.252  6212.40  428.497  6593.79  429.231  733.640   25.517  755.994   24.801 -22.35376 35.58340 
1 1 1  -12    2   11 o  325.293   13.568  1217.72  100.955   0.0000   0.0000  1217.72  100.955  ?   ?   325.293   13.568 0.000000 13.56778 
1 1 1  -12    2   12 o  795.604   26.886  7343.39  489.656   0.0000   0.0000  7343.39  489.656  ?   ?   795.604   26.886 0.000000 26.88557 
1 1 1  -12    2   13 o  572.230   14.214  3767.71  186.456  3855.12  262.919  3679.26  264.465  577.437   19.891  563.948   20.490 13.48895 28.55749 
1 1 1  -12    2   14 o  751.552   18.000  6523.00  310.115  6792.60  437.478  6250.70  439.669  763.880   25.016  732.180   26.237 31.69971 36.25151 
1 1 1  -12    2   15 o  606.152   14.935  4237.64  207.530  4274.64  292.153  4199.95  294.849  606.599   21.041  601.120   21.431 5.478699 30.03323 
1 1 1  -12    2   16 o  226.630   8.0969  590.724   41.999  605.365   58.315  574.945   60.538  229.081   11.138  223.139   11.877 5.942795 16.28251 
1 1 1  -12    2   17 o  513.200   10.650  3031.86  125.298  2876.82  217.330  3109.05  153.349  497.198   19.103  519.176   12.884 -21.97864 23.04199 
1 1 1  -12    2   18 o  489.252   17.477  2783.06  195.700   0.0000   0.0000  2783.06  195.700  ?   ?   489.252   17.477 0.000000 17.47658 
1 1 1  -12    2   19 o  296.429   12.173  1016.11   82.543   0.0000   0.0000  1016.11   82.543  ?   ?   296.429   12.173 0.000000 12.17260 
1 1 1  -12    2   20 o  529.030   18.666  3275.09  226.017   0.0000   0.0000  3275.09  226.017  ?   ?   529.030   18.666 0.000000 18.66566 
1 1 1  -12    2   21 o  237.792   7.9791  651.519   43.435   0.0000   0.0000  651.519   43.435  ?   ?   237.792   7.9791 0.000000 7.979143 
1 1 1  -12    2   22 o  266.093   8.4250  816.527   51.328   0.0000   0.0000  816.527   51.328  ?   ?   266.093   8.4250 0.000000 8.425014 
1 1 1  -12    2   23 o  102.320   6.7272  120.944   15.692   0.0000   0.0000  120.944   15.692  ?   ?   102.320   6.7272 0.000000 6.727179 
1 1 1  -12    2   24 o  206.450   7.6801  491.691   36.285   0.0000   0.0000  491.691   36.285  ?   ?   206.450   7.6801 0.000000 7.680145 
1 1 1  -12    2   26 o  120.268   6.8527  167.182   18.815   0.0000   0.0000  167.182   18.815  ?   ?   120.268   6.8527 0.000000 6.852734 
1 1 1  -12    2   27 f  209.086   12.498  512.862   59.632   0.0000   0.0000  512.862   59.632  ?   ?   209.086   12.498 0.000000 12.49810 
1 1 1  -12    2   28 o  348.729   15.467  1448.25  123.344   0.0000   0.0000  1448.25  123.344  ?   ?   348.729   15.467 0.000000 15.46723 
1 1 1  -12    2   29 o   89.367   13.199   96.448   26.228   0.0000   0.0000   96.448   26.228  ?   ?    89.367   13.199 0.000000 13.19879 
1 1 1  -12    2   30 o  132.574   13.194  211.879   39.567   0.0000   0.0000  211.879   39.567  ?   ?   132.574   13.194 0.000000 13.19401 
1 1 1  -12    2   31 o  154.689   7.3490  279.297   25.986   0.0000   0.0000  279.297   25.986  ?   ?   154.689   7.3490 0.000000 7.349003 
1 1 1  -12    2   32 o  178.050   7.6688  371.725   31.228   0.0000   0.0000  371.725   31.228  ?   ?   178.050   7.6688 0.000000 7.668791 
1 1 1  -12    2   33 o   35.138   10.225   15.124   8.7311   0.0000   0.0000   15.124   8.7311  ?   ?    35.138   10.225 0.000000 10.22494 
1 1 1  -12    2   34 f   97.072   8.7749  113.058   19.316   0.0000   0.0000  113.058   19.316  ?   ?    97.072   8.7749 0.000000 8.774867 
1 1 1  -12    2   35 o   44.950   10.552   25.589   10.686   0.0000   0.0000   25.589   10.686  ?   ?    44.950   10.552 0.000000 10.55204 
1 1 1  -12    2   36 o   50.774   9.3323   32.084   10.462   0.0000   0.0000   32.084   10.462  ?   ?    50.774   9.3323 0.000000 9.332273 
1 1 1  -12    2   37 o   91.379   7.6585  100.508   15.896   0.0000   0.0000  100.508   15.896  ?   ?    91.379   7.6585 0.000000 7.658484 
1 1 1  -12    2   38 o   71.560   8.0897   62.708   13.038   0.0000   0.0000   62.708   13.038  ?   ?    71.560   8.0897 0.000000 8.089674 
1 1 1  -12    2   39 o   35.738   10.361   16.621   8.9806   0.0000   0.0000   16.621   8.9806  ?   ?    35.738   10.361 0.000000 10.36140 
1 1 1  -12    3    1 o  805.233   26.956  7477.51  496.893  7477.51  496.893   0.0000   0.0000  805.233   26.956  ?   ?  0.000000 26.95596 
1 1 1  -12    3    2 o  244.675   8.1574  687.252   45.691  697.732   64.841  676.916   64.396  246.350   11.513  242.633   11.611 3.717102 16.35159 
1 1 1  -12    3    3 o  336.478   9.6286  1299.53   74.195  1336.22  105.093  1263.07  104.763  340.976   13.471  331.472   13.817 9.503479 19.29721 
1 1 1  -12    3    4 o  424.116   15.899  2067.88  154.304   0.0000   0.0000  2067.88  154.304  ?   ?   424.116   15.899 0.000000 15.89879 
1 1 1  -12    3    5 o  876.653   20.484  8832.79  411.660  9235.70  582.271  8430.14  582.079  894.864   28.420  854.651   29.755 40.21356 41.14644 
1 1 1  -12    3    6 o  1176.13   27.022 15934.88  728.567 16715.31  1030.19 15153.96  1030.51  1201.27   37.455  1143.10   39.384 58.17090 54.35045 
1 1 1  -12    3    7 o  319.946   9.3966  1175.11   68.845  1184.11   97.105  1166.01   97.621  320.933   13.227  318.454   13.402 2.479095 18.82991 
1 1 1  -12    3    8 o  1222.83   28.053 17250.02  786.396 16664.07  1111.71 17836.85  1112.55  1197.04   40.571  1239.07   39.217 -42.03259 56.42621 
1 1 1  -12    3    9 o  402.269   10.868  1858.23  100.126  1816.97  141.246  1899.90  141.958  397.393   15.534  406.400   15.264 -9.006714 21.77878 
1 1 1  -12    3   10 o  103.904   9.9387  125.010   23.385   0.0000   0.0000  125.010   23.385  ?   ?   103.904   9.9387 0.000000 9.938684 
1 1 1  -12    3   11 o   97.794   9.8429  110.868   21.767   0.0000   0.0000  110.868   21.767  ?   ?    97.794   9.8429 0.000000 9.842940 
1 1 1  -12    3   12 o  455.753   16.939  2395.29  176.674   0.0000   0.0000  2395.29  176.674  ?   ?   455.753   16.939 0.000000 16.93945 
1 1 1  -12    3   13 o  161.098   10.552  299.414   38.757   0.0000   0.0000  299.414   38.757  ?   ?   161.098   10.552 0.000000 10.55244 
1 1 1  -12    3   14 o  252.753   8.4474  734.348   48.878  688.227   68.500  782.187   69.764  244.283   12.271  260.532   11.711 -16.24898 16.96248 
1 1 1  -12    3   15 o   91.059   7.1214   95.762   14.748  102.582   20.635   88.641   21.085   93.976   9.7183   87.135   10.785 6.841034 14.51797 
1 1 1  -12    3   16 o  418.458   11.275  2017.19  108.059  2019.71  151.576  2014.58  154.092  417.704   15.858  417.097   16.146 0.6067505 22.63126 
1 1 1  -12    3   17 o  505.290   13.025  2947.75  150.750  3142.52  211.767  2747.65  214.648  520.120   17.787  485.724   19.315 34.39630 26.25741 
1 1 1  -12    3   18 o  523.865   13.301  3172.02  159.607   0.0000   0.0000  3172.02  159.607  ?   ?   523.865   13.301 0.000000 13.30103 
1 1 1  -12    3   19 f  455.079   16.499  2409.18  171.837   0.0000   0.0000  2409.18  171.837  ?   ?   455.079   16.499 0.000000 16.49868 
1 1 1  -12    3   20 f  193.249   9.8605  431.555   43.539   0.0000   0.0000  431.555   43.539  ?   ?   193.249   9.8605 0.000000 9.860509 
1 1 1  -12    3   21 o  350.483   13.507  1426.79  108.322   0.0000   0.0000  1426.79  108.322  ?   ?   350.483   13.507 0.000000 13.50714 
1 1 1  -12    3   22 f  140.650   6.9371  228.085   22.299   0.0000   0.0000  228.085   22.299  ?   ?   140.650   6.9371 0.000000 6.937129 
1 1 1  -12    3   23 o  287.376   8.8384  953.315   58.158   0.0000   0.0000  953.315   58.158  ?   ?   287.376   8.8384 0.000000 8.838392 
1 1 1  -12    3   25 o  366.966   10.251  1560.67   86.153   0.0000   0.0000  1560.67   86.153  ?   ?   366.966   10.251 0.000000 10.25113 
1 1 1  -12    3   26 o   36.917   8.8567   16.384   7.3993   0.0000   0.0000   16.384   7.3993  ?   ?    36.917   8.8567 0.000000 8.856683 
1 1 1  -12    3   27 o  106.447   6.8079  131.197   16.526   0.0000   0.0000  131.197   16.526  ?   ?   106.447   6.8079 0.000000 6.807906 
1 1 1  -12    3   28 o  189.561   7.4997  416.228   32.526   0.0000   0.0000  416.228   32.526  ?   ?   189.561   7.4997 0.000000 7.499702 
1 1 1  -12    3   29 o  131.258   7.0286  199.995   21.072   0.0000   0.0000  199.995   21.072  ?   ?   131.258   7.0286 0.000000 7.028602 
1 1 1  -12    3   30 o   27.720   12.542  -8.2202   17.080   0.0000   0.0000  -8.2202   17.080  ?   ?    27.720   12.542 0.000000 12.54201 
1 1 1  -12    3   31 o   74.910   15.700   71.304   26.097   0.0000   0.0000   71.304   26.097  ?   ?    74.910   15.700 0.000000 15.69999 
1 1 1  -12    3   32 o   22.458   9.0799   2.7924   7.2377   0.0000   0.0000   2.7924   7.2377  ?   ?    22.458   9.0799 0.000000 9.079946 
1 1 1  -12    3   33 o   75.048   7.7793   66.898   13.190   0.0000   0.0000   66.898   13.190  ?   ?    75.048   7.7793 0.000000 7.779341 
1 1 1  -12    3   34 o   42.465   9.8280   22.495   9.3779   0.0000   0.0000   22.495   9.3779  ?   ?    42.465   9.8280 0.000000 9.827972 
1 1 1  -12    3   35 o   58.716   10.031   42.848   13.018   0.0000   0.0000   42.848   13.018  ?   ?    58.716   10.031 0.000000 10.03111 
1 1 1  -12    3   36 o  101.069   8.8108  123.860   20.210   0.0000   0.0000  123.860   20.210  ?   ?   101.069   8.8108 0.000000 8.810755 
1 1 1  -12    3   37 o   43.045   9.5432   23.456   9.1697   0.0000   0.0000   23.456   9.1697  ?   ?    43.045   9.5432 0.000000 9.543181 
1 1 1  -12    3   38 o   28.969   10.160   9.7683   8.3423   0.0000   0.0000   9.7683   8.3423  ?   ?    28.969   10.160 0.000000 10.16047 
1 1 1  -12    3   39 f   40.906   10.442   21.900   9.8245   0.0000   0.0000   21.900   9.8245  ?   ?    40.906   10.442 0.000000 10.44244 
1 1 1  -12    4    1 o  410.207   10.976  1931.60  103.123  2085.87  145.948  1777.80  145.728  426.023   14.967  393.168   16.203 32.85449 22.05804 
1 1 1  -12    4    2 o  767.875   18.166  6772.10  319.774  6960.09  452.424  6584.42  452.034  777.302   25.424  755.904   26.125 21.39752 36.45400 
1 1 1  -12    4    3 o  932.251   30.806 10030.15  657.458   0.0000   0.0000 10030.15  657.458  ?   ?   932.251   30.806 0.000000 30.80584 
1 1 1  -12    4    4 o  1006.59   23.276 11653.43  537.114 12110.37  759.787 11196.96  759.400  1024.01   32.407  984.290   33.705 39.71869 46.75686 
1 1 1  -12    4    5 o  345.520   9.8151  1370.38   77.666  1393.69  110.022  1347.22  109.650  348.205   13.810  342.328   14.002 5.877472 19.66672 
1 1 1  -12    4    6 o  613.936   14.978  4327.18  210.799  4347.95  298.248  4306.45  297.982  614.557   21.202  611.603   21.285 2.954163 30.04293 
1 1 1  -12    4    7 o  247.630   8.2659  704.024   46.858  671.886   66.161  736.369   66.374  241.681   11.979  253.075   11.470 -11.39389 16.58499 
1 1 1  -12    4    8 f  869.378   20.361  8694.40  405.793  8633.91  573.532  8755.03  574.223  864.291   28.988  870.381   28.819 -6.089722 40.87531 
1 1 1  -12    4    9 o  400.259   10.850  1839.82   99.468  1814.49  140.331  1865.40  141.010  397.104   15.445  402.659   15.304 -5.554474 21.74281 
1 1 1  -12    4   10 o  531.135   13.392  3242.37  162.935  3450.67  230.056  3032.73  230.797  547.297   18.362  512.849   19.667 34.44806 26.90686 
1 1 1  -12    4   11 o  260.323   12.139  780.093   72.245   0.0000   0.0000  780.093   72.245  ?   ?   260.323   12.139 0.000000 12.13937 
1 1 1  -12    4   12 o  532.728   19.112  3278.24  233.029   0.0000   0.0000  3278.24  233.029  ?   ?   532.728   19.112 0.000000 19.11215 
1 1 1  -12    4   13 o  118.523   10.069  162.528   27.100   0.0000   0.0000  162.528   27.100  ?   ?   118.523   10.069 0.000000 10.06916 
1 1 1  -12    4   14 o  377.691   14.973  1647.10  129.386   0.0000   0.0000  1647.10  129.386  ?   ?   377.691   14.973 0.000000 14.97319 
1 1 1  -12    4   15 o  118.036   7.0930  160.515   19.104  143.099   26.822  178.449   27.218  111.036   10.668  124.229   9.6325 -13.19267 14.37346 
1 1 1  -12    4   16 o  477.969   12.425  2634.53  136.025  2653.23  191.317  2615.42  193.437  478.251   17.480  474.721   17.806 3.530975 24.95187 
1 1 1  -12    4   17 o  338.744   9.8866  1321.50   76.692  1361.36  107.347  1279.94  109.607  343.086   13.676  332.485   14.414 10.60144 19.86982 
1 1 1  -12    4   18 o  379.824   10.650  1663.31   92.638  1727.28  129.727  1596.73  132.332  386.060   14.685  370.900   15.598 15.15997 21.42324 
1 1 1  -12    4   19 o  300.327   9.1002  1039.23   62.581   0.0000   0.0000  1039.23   62.581  ?   ?   300.327   9.1002 0.000000 9.100220 
1 1 1  -12    4   20 o  235.389   10.764  640.733   57.930   0.0000   0.0000  640.733   57.930  ?   ?   235.389   10.764 0.000000 10.76386 
1 1 1  -12    4   21 f  294.577   12.103  1005.93   81.556   0.0000   0.0000  1005.93   81.556  ?   ?   294.577   12.103 0.000000 12.10278 
1 1 1  -12    4   22 o  164.397   9.2270  312.669   34.634   0.0000   0.0000  312.669   34.634  ?   ?   164.397   9.2270 0.000000 9.226971 
1 1 1  -12    4   24 o  235.510   7.8005  639.847   42.057   0.0000   0.0000  639.847   42.057  ?   ?   235.510   7.8005 0.000000 7.800526 
1 1 1  -12    4   25 o  149.928   7.0198  259.489   24.060   0.0000   0.0000  259.489   24.060  ?   ?   149.928   7.0198 0.000000 7.019760 
1 1 1  -12    4   26 o  270.002   8.6389  843.454   53.403   0.0000   0.0000  843.454   53.403  ?   ?   270.002   8.6389 0.000000 8.638915 
1 1 1  -12    4   27 o  105.216   12.126  131.018   28.714   0.0000   0.0000  131.018   28.714  ?   ?   105.216   12.126 0.000000 12.12612 
1 1 1  -12    4   28 o  162.510   7.2232  305.940   26.843   0.0000   0.0000  305.940   26.843  ?   ?   162.510   7.2232 0.000000 7.223209 
1 1 1  -12    4   29 o  212.695   8.1186  526.476   39.513   0.0000   0.0000  526.476   39.513  ?   ?   212.695   8.1186 0.000000 8.118578 
1 1 1  -12    4   30 o   83.652   14.230   86.388   26.312   0.0000   0.0000   86.388   26.312  ?   ?    83.652   14.230 0.000000 14.23012 
1 1 1  -12    4   31 o   86.830   14.934   94.533   28.655   0.0000   0.0000   94.533   28.655  ?   ?    86.830   14.934 0.000000 14.93390 
1 1 1  -12    4   32 o  149.068   13.056  272.656   44.167   0.0000   0.0000  272.656   44.167  ?   ?   149.068   13.056 0.000000 13.05622 
1 1 1  -12    4   33 f   30.804   9.7341   11.262   7.6927   0.0000   0.0000   11.262   7.6927  ?   ?    30.804   9.7341 0.000000 9.734129 
1 1 1  -12    4   34 o  103.031   7.2845  125.623   17.094   0.0000   0.0000  125.623   17.094  ?   ?   103.031   7.2845 0.000000 7.284483 
1 1 1  -12    4   35 o   45.816   9.2827   26.100   9.4152   0.0000   0.0000   26.100   9.4152  ?   ?    45.816   9.2827 0.000000 9.282688 
1 1 1  -12    4   36 o   43.325   10.334   23.854   10.119   0.0000   0.0000   23.854   10.119  ?   ?    43.325   10.334 0.000000 10.33407 
1 1 1  -12    4   37 o   68.552   9.2280   58.184   14.134   0.0000   0.0000   58.184   14.134  ?   ?    68.552   9.2280 0.000000 9.227997 
1 1 1  -12    4   38 o   49.143   9.5832   30.710   10.408   0.0000   0.0000   30.710   10.408  ?   ?    49.143   9.5832 0.000000 9.583167 
1 1 1  -12    4   39 o   72.229   7.8568   63.791   12.800   0.0000   0.0000   63.791   12.800  ?   ?    72.229   7.8568 0.000000 7.856834 
1 1 1  -12    5    1 o  983.406   22.775 11119.65  513.445 11446.37  726.173 10793.03  726.070  995.766   31.852  966.691   32.811 29.07544 45.72909 
1 1 1  -12    5    2 o  782.782   26.261  7060.49  470.575   0.0000   0.0000  7060.49  470.575  ?   ?   782.782   26.261 0.000000 26.26056 
1 1 1  -12    5    3 o  728.050   17.339  6086.90  289.395  6255.38  409.395  5918.63  409.137  737.008   24.264  716.779   24.937 20.22974 34.79378 
1 1 1  -12    5    4 o   88.785   6.7225   90.898   13.581  104.954   19.267   77.017   19.147   95.248   8.9278   81.266   10.524 13.98225 13.80102 
1 1 1  -12    5    5 o  561.411   13.910  3617.48  179.022  3659.81  253.302  3575.24  253.049  563.979   19.622  557.393   19.835 6.585449 27.90069 
1 1 1  -12    5    6 o  515.696   13.023  3054.04  153.839  3150.53  217.816  2958.00  217.309  523.321   18.184  507.002   18.729 16.31927 26.10408 
1 1 1  -12    5    7 o  498.878   12.705  2858.31  145.180  2929.74  205.454  2787.07  205.177  504.606   17.789  492.105   18.219 12.50122 25.46300 
1 1 1  -12    5    8 o  279.492   8.7564  896.894   56.035  894.279   79.206  899.515   79.284  278.845   12.422  279.664   12.397 -0.8185120 17.54984 
1 1 1  -12    5    9 o  578.553   14.308  3845.09  189.763  4071.31  268.261  3618.51  268.472  594.422   19.713  560.163   20.944 34.25970 28.76204 
1 1 1  -12    5   10 o  227.630   8.0725  595.162   42.058  632.123   59.414  558.037   59.545  234.391   11.089  220.132   11.843 14.25909 16.22396 
1 1 1  -12    5   11 o  163.110   7.3461  305.829   27.398  293.182   38.655  318.597   38.839  159.436   10.637  166.268   10.239 -6.831787 14.76429 
1 1 1  -12    5   12 o  745.031   25.439  6449.25  433.848   0.0000   0.0000  6449.25  433.848  ?   ?   745.031   25.439 0.000000 25.43912 
1 1 1  -12    5   13 o  508.708   18.514  2993.71  215.546   0.0000   0.0000  2993.71  215.546  ?   ?   508.708   18.514 0.000000 18.51392 
1 1 1  -12    5   14 o   56.266   10.677   37.602   13.268   0.0000   0.0000   37.602   13.268  ?   ?    56.266   10.677 0.000000 10.67680 
1 1 1  -12    5   15 o  358.962   10.223  1483.06   84.039  1504.89  118.389  1460.88  119.315  360.883   14.339  355.491   14.672 5.392029 20.51536 
1 1 1  -12    5   16 o  175.747   7.5374  355.416   30.297  373.612   42.465  336.551   43.238  179.896   10.340  170.611   11.116 9.285461 15.18164 
1 1 1  -12    5   17 o  172.705   7.5356  343.328   29.763  368.753   41.682  316.880   42.512  178.692   10.218  165.460   11.275 13.23167 15.21619 
1 1 1  -12    5   18 o  263.532   8.7126  799.710   52.563  805.285   73.419  793.848   75.288  263.877   12.170  261.913   12.576 1.963562 17.50014 
1 1 1  -12    5   19 o  217.399   7.7072  544.136   38.350   0.0000   0.0000  544.136   38.350  ?   ?   217.399   7.7072 0.000000 7.707238 
1 1 1  -12    5   20 o  350.622   9.8992  1418.64   79.489   0.0000   0.0000  1418.64   79.489  ?   ?   350.622   9.8992 0.000000 9.899248 
1 1 1  -12    5   21 o  136.977   8.9346  217.121   27.903   0.0000   0.0000  217.121   27.903  ?   ?   136.977   8.9346 0.000000 8.934633 
1 1 1  -12    5   23 f  140.741   8.8412  229.349   28.381   0.0000   0.0000  229.349   28.381  ?   ?   140.741   8.8412 0.000000 8.841204 
1 1 1  -12    5   24 o  284.168   8.9023  933.084   57.922   0.0000   0.0000  933.084   57.922  ?   ?   284.168   8.9023 0.000000 8.902344 
1 1 1  -12    5   25 o  248.049   8.3425  711.022   47.371   0.0000   0.0000  711.022   47.371  ?   ?   248.049   8.3425 0.000000 8.342510 
1 1 1  -12    5   26 o  106.713   6.7618  131.746   16.457   0.0000   0.0000  131.746   16.457  ?   ?   106.713   6.7618 0.000000 6.761831 
1 1 1  -12    5   27 o  178.334   7.5097  368.072   30.633   0.0000   0.0000  368.072   30.633  ?   ?   178.334   7.5097 0.000000 7.509742 
1 1 1  -12    5   28 o  195.797   7.7791  444.770   34.847   0.0000   0.0000  444.770   34.847  ?   ?   195.797   7.7791 0.000000 7.779116 
1 1 1  -12    5   29 o  108.426   13.211  141.747   32.161   0.0000   0.0000  141.747   32.161  ?   ?   108.426   13.211 0.000000 13.21121 
1 1 1  -12    5   30 o  148.085   7.2537  255.480   24.550   0.0000   0.0000  255.480   24.550  ?   ?   148.085   7.2537 0.000000 7.253654 
1 1 1  -12    5   31 o   99.261   7.1342  115.362   16.126   0.0000   0.0000  115.362   16.126  ?   ?    99.261   7.1342 0.000000 7.134223 
1 1 1  -12    5   32 o  133.837   12.922  220.066   39.154   0.0000   0.0000  220.066   39.154  ?   ?   133.837   12.922 0.000000 12.92181 
1 1 1  -12    5   33 o   52.035   16.171   35.326   21.320   0.0000   0.0000   35.326   21.320  ?   ?    52.035   16.171 0.000000 16.17105 
1 1 1  -12    5   34 o   58.017   15.973   45.364   21.914   0.0000   0.0000   45.364   21.914  ?   ?    58.017   15.973 0.000000 15.97294 
1 1 1  -12    5   35 f   25.222   9.0583   6.6828   6.6655   0.0000   0.0000   6.6828   6.6655  ?   ?    25.222   9.0583 0.000000 9.058344 
1 1 1  -12    5   36 o   31.927   9.9398   12.522   8.0511   0.0000   0.0000   12.522   8.0511  ?   ?    31.927   9.9398 0.000000 9.939791 
1 1 1  -12    5   37 o   58.020   8.4287   41.410   10.883   0.0000   0.0000   41.410   10.883  ?   ?    58.020   8.4287 0.000000 8.428716 
1 1 1  -12    5   38 o   70.948   9.3204   62.861   14.793   0.0000   0.0000   62.861   14.793  ?   ?    70.948   9.3204 0.000000 9.320401 
1 1 1  -12    6    1 o  237.583   11.349  648.966   61.631   0.0000   0.0000  648.966   61.631  ?   ?   237.583   11.349 0.000000 11.34854 
1 1 1  -12    6    2 o  903.556   21.056  9383.30  436.148  9424.67  616.977  9341.97  616.636  903.835   29.818  899.834   29.935 4.001099 42.25136 
1 1 1  -12    6    3 o  1043.52   24.093 12527.76  576.352 13371.58  815.247 11684.61  814.925  1075.84   33.095  1005.04   35.425 70.80121 48.47889 
1 1 1  -12    6    4 f  586.205   14.426  3944.33  193.869  3989.06  274.247  3899.65  274.096  588.765   20.350  582.096   20.573 6.669373 28.93687 
1 1 1  -12    6    5 o  610.710   14.925  4281.86  208.956  4313.36  295.498  4250.35  295.518  612.106   21.090  607.593   21.249 4.512451 29.93853 
1 1 1  -12    6    6 o  183.877   7.4354  388.346   31.278  391.775   44.289  384.935   44.178  184.499   10.515  182.871   10.583 1.628021 14.91870 
1 1 1  -12    6    7 o   91.004   7.0727   95.542   14.640   65.922   20.452  126.664   20.964   74.803   12.358  104.716   8.8148 -29.91324 15.17946 
1 1 1  -12    6    8 o  470.922   12.178  2547.41  131.361  2689.17  185.947  2406.19  185.597  483.395   16.805  457.113   17.745 26.28162 24.43984 
1 1 1  -12    6    9 o  370.470   10.332  1576.37   87.666  1659.58  124.172  1493.68  123.786  379.785   14.288  360.199   15.024 19.58514 20.73296 
1 1 1  -12    6   10 o  668.837   16.177  5146.82  248.033  5389.88  350.752  4903.71  350.791  682.907   22.435  651.073   23.542 31.83447 32.51985 
1 1 1  -12    6   11 o  1152.12   26.727 15405.83  705.903 16222.71  998.134 14588.42  998.461  1174.99   37.102  1112.58   39.208 62.40796 53.98026 
1 1 1  -12    6   12 o  490.140   17.957  2776.07  201.428   0.0000   0.0000  2776.07  201.428  ?   ?   490.140   17.957 0.000000 17.95702 
1 1 1  -12    6   13 o  390.515   15.332  1760.96  136.987   0.0000   0.0000  1760.96  136.987  ?   ?   390.515   15.332 0.000000 15.33159 
1 1 1  -12    6   14 o  162.929   10.589  306.544   39.336   0.0000   0.0000  306.544   39.336  ?   ?   162.929   10.589 0.000000 10.58895 
1 1 1  -12    6   15 o  272.109   12.592  855.016   78.334   0.0000   0.0000  855.016   78.334  ?   ?   272.109   12.592 0.000000 12.59185 
1 1 1  -12    6   16 o  263.736   8.7150  800.441   52.618  783.521   74.006  817.739   74.828  260.395   12.433  266.055   12.302 -5.659912 17.49073 
1 1 1  -12    6   17 o  217.219   8.0848  543.082   40.189  585.125   56.349  499.555   57.335  225.102   10.953  207.774   12.090 17.32764 16.31307 
1 1 1  -12    6   18 o  317.404   9.5952  1160.99   69.738  1242.15   97.766  1076.92   99.505  327.585   13.045  304.682   14.286 22.90234 19.34563 
1 1 1  -12    6   19 o  408.619   9.0737  1922.57   84.997  2068.10  148.395  1851.52  103.692  421.747   15.374  400.339   11.310 21.40833 19.08613 
1 1 1  -12    6   20 o  172.994   7.0495  344.656   27.898   0.0000   0.0000  344.656   27.898  ?   ?   172.994   7.0495 0.000000 7.049480 
1 1 1  -12    6   21 o  316.913   13.956  1168.72  101.141   0.0000   0.0000  1168.72  101.141  ?   ?   316.913   13.956 0.000000 13.95586 
1 1 1  -12    6   22 o  336.016   13.160  1312.75  101.174   0.0000   0.0000  1312.75  101.174  ?   ?   336.016   13.160 0.000000 13.15987 
1 1 1  -12    6   23 o   96.318   8.4052  107.751   18.373   0.0000   0.0000  107.751   18.373  ?   ?    96.318   8.4052 0.000000 8.405201 
1 1 1  -12    6   24 o  153.933   9.0331  274.569   31.736   0.0000   0.0000  274.569   31.736  ?   ?   153.933   9.0331 0.000000 9.033071 
1 1 1  -12    6   25 o   53.567   7.7431   33.764   9.2328   0.0000   0.0000   33.764   9.2328  ?   ?    53.567   7.7431 0.000000 7.743082 
1 1 1  -12    6   26 o  146.085   6.8396  246.552   22.842   0.0000   0.0000  246.552   22.842  ?   ?   146.085   6.8396 0.000000 6.839649 
1 1 1  -12    6   27 o  134.949   7.1975  210.932   22.186   0.0000   0.0000  210.932   22.186  ?   ?   134.949   7.1975 0.000000 7.197509 
1 1 1  -12    6   28 o  114.692   7.0214  152.708   18.373   0.0000   0.0000  152.708   18.373  ?   ?   114.692   7.0214 0.000000 7.021429 
1 1 1  -12    6   29 f  170.782   7.4459  339.240   29.081   0.0000   0.0000  339.240   29.081  ?   ?   170.782   7.4459 0.000000 7.445920 
1 1 1  -12    6   30 o   96.892   7.2185  109.753   15.918   0.0000   0.0000  109.753   15.918  ?   ?    96.892   7.2185 0.000000 7.218505 
1 1 1  -12    6   31 o   22.848   8.7610   4.2645   6.4289   0.0000   0.0000   4.2645   6.4289  ?   ?    22.848   8.7610 0.000000 8.761035 
1 1 1  -12    6   32 o   55.439   8.1696   36.860   10.072   0.0000   0.0000   36.860   10.072  ?   ?    55.439   8.1696 0.000000 8.169648 
1 1 1  -12    6   33 o  117.820   7.1929  163.529   19.335   0.0000   0.0000  163.529   19.335  ?   ?   117.820   7.1929 0.000000 7.192939 
1 1 1  -12    6   34 o   50.114   15.564   33.206   19.752   0.0000   0.0000   33.206   19.752  ?   ?    50.114   15.564 0.000000 15.56352 
1 1 1  -12    6   35 o  116.999   13.972  176.848   36.736   0.0000   0.0000  176.848   36.736  ?   ?   116.999   13.972 0.000000 13.97237 
1 1 1  -12    6   36 f   97.650   7.4528  113.973   16.558   0.0000   0.0000  113.973   16.558  ?   ?    97.650   7.4528 0.000000 7.452815 
1 1 1  -12    6   37 o   25.656   9.4790   6.7767   7.3729   0.0000   0.0000   6.7767   7.3729  ?   ?    25.656   9.4790 0.000000 9.478977 
1 1 1  -12    6   38 o   51.212   8.6250   32.677   9.7664   0.0000   0.0000   32.677   9.7664  ?   ?    51.212   8.6250 0.000000 8.624950 
1 1 1  -12    7    1 o  945.506   21.942 10277.15  475.590 10145.04  673.030 10408.92  672.143  937.463   31.361  949.684   30.915 -12.22125 44.03675 
1 1 1  -12    7    2 o  140.039   6.8671  225.392   21.978  237.531   31.310  213.599   30.859  143.595   9.5659  136.104   9.9594 7.490814 13.80927 
1 1 1  -12    7    3 o  360.396   10.078  1490.94   83.183  1454.44  117.916  1527.10  117.364  355.674   14.492  364.495   14.072 -8.821747 20.20016 
1 1 1  -12    7    4 o  149.123   7.0775  255.557   24.126  235.255   34.246  275.561   33.994  142.820   10.534  154.701   9.6333 -11.88086 14.27444 
1 1 1  -12    7    5 o  627.909   15.290  4527.31  220.089  4461.69  311.299  4592.88  311.207  622.384   21.852  631.523   21.528 -9.139343 30.67502 
1 1 1  -12    7    6 o  382.036   10.517  1675.77   92.021  1551.60  130.032  1800.34  130.242  367.223   15.481  395.709   14.381 -28.48557 21.13009 
1 1 1  -12    7    7 o  340.515   9.8033  1331.38   76.446  1431.54  108.233  1231.67  107.989  352.843   13.405  327.160   14.434 25.68332 19.69877 
1 1 1  -12    7    8 o  367.378   10.280  1550.04   86.494  1654.33  122.531  1446.46  122.113  379.226   14.119  354.474   15.062 24.75192 20.64464 
1 1 1  -12    7    9 o  493.423   12.642  2798.42  142.886  2926.74  202.234  2670.52  201.910  503.979   17.531  481.265   18.334 22.71341 25.36705 
1 1 1  -12    7   10 o  311.794   9.3594  1116.89   66.823  1141.41   94.701  1092.59   94.303  314.849   13.150  308.005   13.388 6.844666 18.76547 
1 1 1  -12    7   11 o  578.765   14.355  3854.91  190.462  3905.27  269.415  3804.60  269.294  581.037   20.257  573.422   20.519 7.614807 28.83376 
1 1 1  -12    7   12 o  207.888   7.8568  496.780   37.376  564.563   53.035  429.895   52.683  221.406   10.479  192.977   11.968 28.42941 15.90676 
1 1 1  -12    7   13 o  171.131   10.606  337.982   41.404   0.0000   0.0000  337.982   41.404  ?   ?   171.131   10.606 0.000000 10.60595 
1 1 1  -12    7   14 o  204.466   11.201  482.488   52.300   0.0000   0.0000  482.488   52.300  ?   ?   204.466   11.201 0.000000 11.20073 
1 1 1  -12    7   15 o  213.564   11.430  526.688   55.756   0.0000   0.0000  526.688   55.756  ?   ?   213.564   11.430 0.000000 11.43015 
1 1 1  -12    7   16 o  295.084   13.150  1006.85   88.731   0.0000   0.0000  1006.85   88.731  ?   ?   295.084   13.150 0.000000 13.14991 
1 1 1  -12    7   17 o  332.461   9.8481  1273.49   74.975  1279.07  105.384  1267.79  106.688  332.351   13.862  330.822   14.100 1.529358 19.77301 
1 1 1  -12    7   18 o  397.586   11.039  1824.58  100.520  1945.42  141.269  1700.66  143.061  409.329   15.081  382.239   16.364 27.09015 22.25324 
1 1 1  -12    7   19 f  116.233   7.2665  155.931   19.265  169.611   27.029  141.803   27.467  120.914   9.8359  110.304   11.009 10.60996 14.76311 
1 1 1  -12    7   20 o  289.237   8.8654  964.622   58.714   0.0000   0.0000  964.622   58.714  ?   ?   289.237   8.8654 0.000000 8.865396 
1 1 1  -12    7   21 o  135.659   8.9861  213.048   27.789   0.0000   0.0000  213.048   27.789  ?   ?   135.659   8.9861 0.000000 8.986141 
1 1 1  -12    7   22 o  178.230   7.4651  366.269   30.433   0.0000   0.0000  366.269   30.433  ?   ?   178.230   7.4651 0.000000 7.465083 
1 1 1  -12    7   23 o   36.501   8.7619   15.984   7.2384   0.0000   0.0000   15.984   7.2384  ?   ?    36.501   8.7619 0.000000 8.761928 
1 1 1  -12    7   24 f  339.543   13.232  1345.48  102.800   0.0000   0.0000  1345.48  102.800  ?   ?   339.543   13.232 0.000000 13.23212 
1 1 1  -12    7   25 o   96.405   8.3013  108.089   18.167   0.0000   0.0000  108.089   18.167  ?   ?    96.405   8.3013 0.000000 8.301253 
1 1 1  -12    7   26 o  273.464   8.7352  866.442   54.691   0.0000   0.0000  866.442   54.691  ?   ?   273.464   8.7352 0.000000 8.735191 
1 1 1  -12    7   27 o   83.044   7.0878   80.240   13.364   0.0000   0.0000   80.240   13.364  ?   ?    83.044   7.0878 0.000000 7.087769 
1 1 1  -12    7   28 o  185.393   7.6046  399.128   32.251   0.0000   0.0000  399.128   32.251  ?   ?   185.393   7.6046 0.000000 7.604620 
1 1 1  -12    7   29 o  144.525   7.1941  243.008   23.760   0.0000   0.0000  243.008   23.760  ?   ?   144.525   7.1941 0.000000 7.194105 
1 1 1  -12    7   30 o   74.198   7.3727   64.706   12.375   0.0000   0.0000   64.706   12.375  ?   ?    74.198   7.3727 0.000000 7.372705 
1 1 1  -12    7   31 o  112.868   7.1468  149.173   18.397   0.0000   0.0000  149.173   18.397  ?   ?   112.868   7.1468 0.000000 7.146798 
1 1 1  -12    7   32 o  101.957   6.9739  122.054   16.202   0.0000   0.0000  122.054   16.202  ?   ?   101.957   6.9739 0.000000 6.973945 
1 1 1  -12    7   33 o   21.031   8.7363   1.5870   6.9337   0.0000   0.0000   1.5870   6.9337  ?   ?    21.031   8.7363 0.000000 8.736269 
1 1 1  -12    7   34 o   58.688   7.9892   41.529   10.470   0.0000   0.0000   41.529   10.470  ?   ?    58.688   7.9892 0.000000 7.989207 
1 1 1  -12    7   35 o   50.689   15.130   34.449   18.916   0.0000   0.0000   34.449   18.916  ?   ?    50.689   15.130 0.000000 15.13013 
1 1 1  -12    7   36 o   20.016   9.5447 -14.0571   12.157   0.0000   0.0000 -14.0571   12.157  ?   ?    20.016   9.5447 0.000000 9.544664 
1 1 1  -12    7   37 o   49.405   15.908   34.416   20.469   0.0000   0.0000   34.416   20.469  ?   ?    49.405   15.908 0.000000 15.90814 
1 1 1  -12    8    1 o  711.557   16.965  5814.14  276.733  5620.04  391.960  6007.05  390.763  698.457   24.518  722.260   23.632 -23.80334 34.05284 
1 1 1  -12    8    2 o  265.250   8.4233  807.650   51.155  815.944   72.733  799.531   71.960  266.413   11.939  263.714   11.934 2.698242 16.88104 
1 1 1  -12    8    3 o  1045.12   24.099 12571.22  577.374 13003.70  817.091 12139.92  815.971  1060.36   33.656  1024.19   34.804 36.17688 48.41556 
1 1 1  -12    8    4 o  942.524   21.934 10219.76  473.928  9973.38  670.762 10465.37  669.711  928.761   31.550  951.625   30.739 -22.86389 44.04867 
1 1 1  -12    8    5 o  862.322   20.240  8552.58  400.117  8063.55  566.256  9040.22  565.446  835.162   29.623  884.769   27.913 -49.60748 40.70211 
1 1 1  -12    8    6 o  744.204   17.711  6366.90  302.158  6656.46  427.499  6077.83  427.132  759.517   24.585  725.488   25.723 34.02930 35.58222 
1 1 1  -12    8    7 o  623.471   15.224  4466.63  217.594  4469.02  307.728  4464.24  307.720  622.489   21.597  622.154   21.608 0.3350220 30.55076 
1 1 1  -12    8    8 o  458.384   11.981  2414.41  125.789  2414.35  177.961  2414.48  177.826  457.804   16.986  457.818   16.973 -0.1403809E-01 24.01278 
1 1 1  -12    8    9 o  127.728   7.1650  187.733   20.896  202.600   30.082  173.873   29.047  132.475   9.9789  122.621   10.432 9.853851 14.43630 
1 1 1  -12    8   10 o  291.169   9.0457  974.153   60.306  1040.61   85.518  908.412   85.055  300.627   12.436  280.758   13.252 19.86911 18.17337 
1 1 1  -12    8   11 o  768.656   18.335  6821.51  323.087  6945.84  456.985  6697.25  456.842  772.471   25.842  758.290   26.320 14.18079 36.88612 
1 1 1  -12    8   12 o  544.717   13.725  3419.38  171.258  3374.06  242.326  3464.61  242.065  539.583   19.623  546.870   19.339 -7.287048 27.55107 
1 1 1  -12    8   13 o  323.263   9.6083  1202.06   71.124  1262.88  100.685  1141.49  100.485  330.816   13.304  314.377   13.978 16.43933 19.29671 
1 1 1  -12    8   14 o   99.566   9.9768  115.136   22.466   0.0000   0.0000  115.136   22.466  ?   ?    99.566   9.9768 0.000000 9.976755 
1 1 1  -12    8   15 o   53.283   10.829   33.861   12.775   0.0000   0.0000   33.861   12.775  ?   ?    53.283   10.829 0.000000 10.82852 
1 1 1  -12    8   16 o  331.614   13.988  1272.91  106.097   0.0000   0.0000  1272.91  106.097  ?   ?   331.614   13.988 0.000000 13.98767 
1 1 1  -12    8   17 o  499.188   18.503  2906.31  211.371   0.0000   0.0000  2906.31  211.371  ?   ?   499.188   18.503 0.000000 18.50269 
1 1 1  -12    8   18 o  318.284   9.6614  1168.03   70.413  1233.28   99.006  1101.25  100.161  326.224   13.266  307.983   14.225 18.24057 19.45110 
1 1 1  -12    8   19 o  110.635   7.2767  141.345   18.353  158.361   25.836  124.011   26.076  116.812   9.7366  103.033   11.221 13.77915 14.85617 
1 1 1  -12    8   20 o  151.884   10.585  267.626   36.626  267.626   36.626   0.0000   0.0000  151.884   10.585  ?   ?  0.000000 10.58522 
1 1 1  -12    8   21 o  153.796   7.0776  272.654   24.886   0.0000   0.0000  272.654   24.886  ?   ?   153.796   7.0776 0.000000 7.077562 
1 1 1  -12    8   22 o  101.004   6.6847  117.850   15.391   0.0000   0.0000  117.850   15.391  ?   ?   101.004   6.6847 0.000000 6.684733 
1 1 1  -12    8   23 o  324.012   9.2687  1213.34   68.775   0.0000   0.0000  1213.34   68.775  ?   ?   324.012   9.2687 0.000000 9.268691 
1 1 1  -12    8   24 o  117.002   6.7652  158.132   18.068   0.0000   0.0000  158.132   18.068  ?   ?   117.002   6.7652 0.000000 6.765193 
1 1 1  -12    8   25 o  253.167   11.068  746.322   64.080   0.0000   0.0000  746.322   64.080  ?   ?   253.167   11.068 0.000000 11.06787 
1 1 1  -12    8   26 o  128.245   8.7667  191.359   25.619   0.0000   0.0000  191.359   25.619  ?   ?   128.245   8.7667 0.000000 8.766674 
1 1 1  -12    8   27 o  108.114   8.5837  136.473   21.100   0.0000   0.0000  136.473   21.100  ?   ?   108.114   8.5837 0.000000 8.583708 
1 1 1  -12    8   28 o  124.580   7.0151  180.307   19.954   0.0000   0.0000  180.307   19.954  ?   ?   124.580   7.0151 0.000000 7.015141 
1 1 1  -12    8   29 o  103.467   6.9740  124.771   16.445   0.0000   0.0000  124.771   16.445  ?   ?   103.467   6.9740 0.000000 6.973984 
1 1 1  -12    8   30 o   86.288   6.9789   87.154   13.687   0.0000   0.0000   87.154   13.687  ?   ?    86.288   6.9789 0.000000 6.978865 
1 1 1  -12    8   31 o   48.101   8.6881   28.009   9.2278   0.0000   0.0000   28.009   9.2278  ?   ?    48.101   8.6881 0.000000 8.688062 
1 1 1  -12    8   32 o   49.923   8.3625   30.139   9.2322   0.0000   0.0000   30.139   9.2322  ?   ?    49.923   8.3625 0.000000 8.362460 
1 1 1  -12    8   33 o   67.090   8.7939   54.370   13.200   0.0000   0.0000   54.370   13.200  ?   ?    67.090   8.7939 0.000000 8.793883 
1 1 1  -12    8   34 o   68.359   7.4855   55.830   11.539   0.0000   0.0000   55.830   11.539  ?   ?    68.359   7.4855 0.000000 7.485468 
1 1 1  -12    8   35 o  132.410   7.3339  208.163   22.175   0.0000   0.0000  208.163   22.175  ?   ?   132.410   7.3339 0.000000 7.333907 
1 1 1  -12    8   36 o   19.662   8.1822   1.4618   6.0975   0.0000   0.0000   1.4618   6.0975  ?   ?    19.662   8.1822 0.000000 8.182239 
1 1 1  -12    9    1 o  704.775   16.791  5704.30  271.293  5866.08  384.420  5543.79  382.916  713.658   23.529  693.669   24.116 19.98853 33.69324 
1 1 1  -12    9    2 o  715.782   17.031  5884.80  279.454  6030.81  395.822  5739.68  394.597  723.493   23.898  705.713   24.428 17.78009 34.17350 
1 1 1  -12    9    3 o  403.737   10.838  1871.41  100.221  1784.56  142.215  1957.10  141.257  393.886   15.782  412.586   14.959 -18.70056 21.74511 
1 1 1  -12    9    4 o  465.323   12.030  2486.54  128.221  2375.57  181.937  2596.04  180.733  454.331   17.501  475.066   16.621 -20.73514 24.13586 
1 1 1  -12    9    5 o  443.088   11.626  2254.72  117.993  2212.27  167.550  2296.49  166.193  438.439   16.701  446.765   16.254 -8.326202 23.30445 
1 1 1  -12    9    6 o  515.454   13.032  3052.84  153.867  3186.60  218.219  2920.57  216.988  526.045   18.123  503.486   18.833 22.55862 26.13625 
1 1 1  -12    9    7 o  858.830   20.176  8496.69  397.230  8609.06  562.085  8384.58  561.453  861.906   28.487  850.467   28.839 11.43890 40.53630 
1 1 1  -12    9    8 o  435.598   11.539  2180.68  115.126  2361.26  163.006  2000.96  162.619  452.784   15.728  416.579   17.065 36.20447 23.20708 
1 1 1  -12    9    9 o  144.350   7.2097  239.651   23.783  225.843   33.844  253.122   33.428  139.828   10.638  148.148   9.8994 -8.320297 14.53148 
1 1 1  -12    9   10 o  346.800   9.9859  1382.54   79.307  1441.01  112.288  1324.33  112.027  353.597   13.879  338.877   14.454 14.72055 20.03868 
1 1 1  -12    9   11 o  425.784   11.421  2086.00  111.383  2216.45  157.634  1955.92  157.405  438.165   15.719  411.376   16.726 26.78894 22.95279 
1 1 1  -12    9   12 o  342.006   9.9320  1345.49   77.788  1345.89  110.202  1345.09  109.816  341.443   14.109  341.349   14.064 0.9442139E-01 19.92140 
1 1 1  -12    9   13 o  118.111   7.1325  160.737   19.222  145.670   27.241  175.678   27.127  112.022   10.739  123.243   9.6792 -11.22137 14.45741 
1 1 1  -12    9   14 o  248.084   12.014  710.692   68.125   0.0000   0.0000  710.692   68.125  ?   ?   248.084   12.014 0.000000 12.01445 
1 1 1  -12    9   15 o  350.456   14.383  1421.55  115.306   0.0000   0.0000  1421.55  115.306  ?   ?   350.456   14.383 0.000000 14.38282 
1 1 1  -12    9   16 o   81.461   10.363   77.636   18.916   0.0000   0.0000   77.636   18.916  ?   ?    81.461   10.363 0.000000 10.36334 
1 1 1  -12    9   17 o   78.602   10.286   72.386   18.091   0.0000   0.0000   72.386   18.091  ?   ?    78.602   10.286 0.000000 10.28616 
1 1 1  -12    9   18 o  298.344   13.311  1032.43   90.810   0.0000   0.0000  1032.43   90.810  ?   ?   298.344   13.311 0.000000 13.31099 
1 1 1  -12    9   19 o  174.267   10.881  351.986   43.252  351.986   43.252   0.0000   0.0000  174.267   10.881  ?   ?  0.000000 10.88092 
1 1 1  -12    9   20 o  207.815   8.1102  497.965   38.563  511.800   54.059  483.630   55.027  210.115   11.264  204.119   11.810 5.996216 16.32047 
1 1 1  -12    9   21 o   88.674   6.7405   90.941   13.599   0.0000   0.0000   90.941   13.599  ?   ?    88.674   6.7405 0.000000 6.740472 
1 1 1  -12    9   22 o  213.667   7.7296  526.492   37.799   0.0000   0.0000  526.492   37.799  ?   ?   213.667   7.7296 0.000000 7.729567 
1 1 1  -12    9   23 o   86.000   8.4728   86.138   16.487   0.0000   0.0000   86.138   16.487  ?   ?    86.000   8.4728 0.000000 8.472842 
1 1 1  -12    9   24 o  173.222   7.5477  346.566   29.900   0.0000   0.0000  346.566   29.900  ?   ?   173.222   7.5477 0.000000 7.547691 
1 1 1  -12    9   25 f  206.416   12.319  499.036   58.030   0.0000   0.0000  499.036   58.030  ?   ?   206.416   12.319 0.000000 12.31931 
1 1 1  -12    9   26 o  149.733   9.0079  260.965   30.777   0.0000   0.0000  260.965   30.777  ?   ?   149.733   9.0079 0.000000 9.007893 
1 1 1  -12    9   29 o   56.924   14.378   40.672   18.765   0.0000   0.0000   40.672   18.765  ?   ?    56.924   14.378 0.000000 14.37796 
1 1 1  -12    9   30 o   87.863   7.1042   90.480   14.187   0.0000   0.0000   90.480   14.187  ?   ?    87.863   7.1042 0.000000 7.104177 
1 1 1  -12    9   31 o   81.487   7.1034   78.105   13.137   0.0000   0.0000   78.105   13.137  ?   ?    81.487   7.1034 0.000000 7.103446 
1 1 1  -12    9   32 o   37.363   9.3040   17.244   7.9385   0.0000   0.0000   17.244   7.9385  ?   ?    37.363   9.3040 0.000000 9.304033 
1 1 1  -12    9   33 o   72.900   7.3442   63.169   12.106   0.0000   0.0000   63.169   12.106  ?   ?    72.900   7.3442 0.000000 7.344206 
1 1 1  -12    9   34 o   86.688   7.2142   89.205   14.207   0.0000   0.0000   89.205   14.207  ?   ?    86.688   7.2142 0.000000 7.214183 
1 1 1  -12    9   35 f   27.155   9.1357   8.4933   6.7235   0.0000   0.0000   8.4933   6.7235  ?   ?    27.155   9.1357 0.000000 9.135683 
1 1 1  -12    9   36 o   41.361   15.041   21.356   18.450   0.0000   0.0000   21.356   18.450  ?   ?    41.361   15.041 0.000000 15.04119 
1 1 1  -12   10    1 f   92.959   6.7607   99.607   14.309   89.714   20.609  108.815   19.882   87.818   10.441   96.984   9.0469 -9.166267 13.81540 
1 1 1  -12   10    2 o  853.140   19.969  8369.02  390.546  8333.87  553.122  8403.97  551.511  849.509   28.442  853.124   28.239 -3.614563 40.07974 
1 1 1  -12   10    3 o  565.778   13.948  3675.25  180.902  3792.59  256.465  3559.06  255.209  573.952   19.520  555.910   20.059 18.04175 27.98924 
1 1 1  -12   10    4 o  680.775   16.361  5325.62  255.332  5125.84  361.737  5523.99  360.453  666.547   23.711  692.157   22.748 -25.61060 32.85847 
1 1 1  -12   10    5 f  578.655   14.263  3846.32  189.209  3831.09  268.393  3861.37  266.777  576.513   20.340  578.821   20.136 -2.308105 28.62076 
1 1 1  -12   10    6 o  509.484   12.904  2983.26  150.593  3067.89  213.908  2900.10  212.045  516.002   18.111  501.622   18.471 14.37985 25.86901 
1 1 1  -12   10    7 o  597.656   14.704  4107.04  201.457  4011.99  285.716  4201.02  284.097  589.339   21.183  603.210   20.575 -13.87170 29.52996 
1 1 1  -12   10    8 o  377.520   10.470  1637.93   90.522  1603.53  128.493  1671.82  127.547  373.005   15.058  380.935   14.633 -7.929199 20.99661 
1 1 1  -12   10    9 o  110.551   7.0695  140.797   17.823  127.583   25.810  152.841   24.640  104.817   10.900  114.988   9.4303 -10.17133 14.41341 
1 1 1  -12   10   10 o  461.263   12.075  2448.62  127.575  2652.82  180.842  2246.32  179.997  479.303   16.483  440.719   17.853 38.58359 24.29830 
1 1 1  -12   10   11 o  352.875   10.119  1432.33   81.775  1495.57  115.860  1369.54  115.437  360.004   14.066  344.378   14.656 15.62680 20.31334 
1 1 1  -12   10   12 o  196.751   7.8294  445.229   35.243  491.382   50.274  400.633   49.420  206.426   10.660  186.219   11.635 20.20674 15.77971 
1 1 1  -12   10   13 o  302.450   9.3085  1052.58   64.463  1077.56   91.295  1027.74   91.035  305.453   13.068  298.247   13.349 7.205933 18.68040 
1 1 1  -12   10   14 o  453.591   12.018  2372.69  124.854  2368.08  176.709  2377.28  176.432  451.753   17.094  452.651   17.033 -0.8981628 24.13143 
1 1 1  -12   10   15 f  427.348   16.408  2119.69  160.450   0.0000   0.0000  2119.69  160.450  ?   ?   427.348   16.408 0.000000 16.40841 
1 1 1  -12   10   16 o  169.473   10.762  332.326   41.596   0.0000   0.0000  332.326   41.596  ?   ?   169.473   10.762 0.000000 10.76227 
1 1 1  -12   10   17 o  140.270   10.462  228.071   33.400   0.0000   0.0000  228.071   33.400  ?   ?   140.270   10.462 0.000000 10.46222 
1 1 1  -12   10   19 o  155.443   10.744  280.308   38.050   0.0000   0.0000  280.308   38.050  ?   ?   155.443   10.744 0.000000 10.74396 
1 1 1  -12   10   20 o   59.508   11.245   42.264   14.778   0.0000   0.0000   42.264   14.778  ?   ?    59.508   11.245 0.000000 11.24505 
1 1 1  -12   10   21 o  116.549   10.598  158.281   28.007   0.0000   0.0000  158.281   28.007  ?   ?   116.549   10.598 0.000000 10.59825 
1 1 1  -12   10   22 o  163.036   7.1070  306.546   26.499   0.0000   0.0000  306.546   26.499  ?   ?   163.036   7.1070 0.000000 7.107037 
1 1 1  -12   10   23 o  157.351   7.0329  285.675   25.305   0.0000   0.0000  285.675   25.305  ?   ?   157.351   7.0329 0.000000 7.032930 
1 1 1  -12   10   24 o  170.485   9.4756  337.439   36.887   0.0000   0.0000  337.439   36.887  ?   ?   170.485   9.4756 0.000000 9.475575 
1 1 1  -12   10   25 o  175.318   7.3320  355.382   29.403   0.0000   0.0000  355.382   29.403  ?   ?   175.318   7.3320 0.000000 7.332035 
1 1 1  -12   10   26 o  143.934   7.0700  239.932   23.257   0.0000   0.0000  239.932   23.257  ?   ?   143.934   7.0700 0.000000 7.069993 
1 1 1  -12   10   27 o  106.978   6.9704  132.997   17.001   0.0000   0.0000  132.997   17.001  ?   ?   106.978   6.9704 0.000000 6.970441 
1 1 1  -12   10   28 o  226.501   10.474  604.650   54.240   0.0000   0.0000  604.650   54.240  ?   ?   226.501   10.474 0.000000 10.47438 
1 1 1  -12   10   29 o   61.219   9.0966   44.860   12.379   0.0000   0.0000   44.860   12.379  ?   ?    61.219   9.0966 0.000000 9.096551 
1 1 1  -12   10   30 o   78.372   8.5882   72.944   15.177   0.0000   0.0000   72.944   15.177  ?   ?    78.372   8.5882 0.000000 8.588216 
1 1 1  -12   10   31 o   89.439   7.0691   94.052   14.376   0.0000   0.0000   94.052   14.376  ?   ?    89.439   7.0691 0.000000 7.069108 
1 1 1  -12   10   32 o   54.964   7.9412   36.298   9.7163   0.0000   0.0000   36.298   9.7163  ?   ?    54.964   7.9412 0.000000 7.941190 
1 1 1  -12   10   33 f   38.165   9.0862   18.073   7.8347   0.0000   0.0000   18.073   7.8347  ?   ?    38.165   9.0862 0.000000 9.086171 
1 1 1  -12   10   34 o   57.704   7.8406   40.137   10.104   0.0000   0.0000   40.137   10.104  ?   ?    57.704   7.8406 0.000000 7.840559 
1 1 1  -12   10   35 o   38.093   9.1907   18.212   7.9329   0.0000   0.0000   18.212   7.9329  ?   ?    38.093   9.1907 0.000000 9.190718 
1 1 1  -12   11    1 o  294.979   8.8761  998.910   59.954  1002.66   85.752  995.328   83.856  295.293   12.697  294.227   12.460 1.065796 17.78998 
1 1 1  -12   11    2 o  564.555   13.945  3659.62  180.480  3578.48  256.246  3739.49  254.240  557.385   20.087  569.883   19.489 -12.49780 27.98786 
1 1 1  -12   11    3 o  465.159   11.967  2485.21  127.506  2578.64  181.128  2393.43  179.524  473.372   16.717  455.979   17.205 17.39291 23.98930 
1 1 1  -12   11    4 o  188.653   7.4186  408.815   32.021  449.458   45.983  370.551   44.617  197.647   10.183  179.354   10.903 18.29349 14.91875 
1 1 1  -12   11    5 o  683.739   16.416  5376.63  257.308  5447.33  364.683  5306.55  363.099  686.686   23.200  677.698   23.407 8.988342 32.95609 
1 1 1  -12   11    6 o  574.119   14.193  3789.21  186.800  3795.45  265.173  3783.06  263.189  573.380   20.205  572.467   20.086 0.9132690 28.49038 
1 1 1  -12   11    7 o  422.778   11.284  2054.67  109.271  2011.16  155.539  2097.07  153.544  417.626   16.277  426.548   15.729 -8.922333 22.63554 
1 1 1  -12   11    8 o  302.435   9.1535  1051.10   63.389  1092.27   90.546  1011.53   88.773  307.930   12.855  296.281   13.102 11.64893 18.35558 
1 1 1  -12   11    9 o  312.728   9.3513  1124.21   66.965  1168.41   95.503  1081.46   93.922  318.389   13.113  306.252   13.411 12.13693 18.75592 
1 1 1  -12   11   10 o  128.118   7.1311  188.972   20.862  215.178   30.078  164.678   28.960  136.509   9.6740  119.210   10.711 17.29910 14.43307 
1 1 1  -12   11   11 f  108.006   7.1019  134.482   17.487  129.436   25.260  139.126   24.232  105.570   10.580  109.591   9.7468 -4.020821 14.38508 
1 1 1  -12   11   12 o  202.237   7.8814  470.466   36.470  521.532   52.237  421.905   50.939  212.637   10.751  191.076   11.685 21.56062 15.87851 
1 1 1  -12   11   13 o  370.602   10.482  1581.79   88.960  1697.10  126.176  1467.81  125.445  383.090   14.393  356.002   15.408 27.08853 21.08434 
1 1 1  -12   11   14 o  343.783   10.040  1361.27   79.044  1351.98  112.016  1370.49  111.557  341.750   14.330  344.122   14.171 -2.372070 20.15368 
1 1 1  -12   11   15 o  374.871   10.610  1620.20   91.091  1716.58  129.118  1524.70  128.530  384.859   14.662  362.441   15.505 22.41785 21.33929 
1 1 1  -12   11   16 o  338.592   14.198  1329.71  109.963   0.0000   0.0000  1329.71  109.963  ?   ?   338.592   14.198 0.000000 14.19821 
1 1 1  -12   11   18 f  347.513   14.497  1404.41  115.238   0.0000   0.0000  1404.41  115.238  ?   ?   347.513   14.497 0.000000 14.49699 
1 1 1  -12   11   19 o  177.663   11.056  366.101   44.807   0.0000   0.0000  366.101   44.807  ?   ?   177.663   11.056 0.000000 11.05618 
1 1 1  -12   11   20 o  444.529   17.166  2315.89  174.600   0.0000   0.0000  2315.89  174.600  ?   ?   444.529   17.166 0.000000 17.16577 
1 1 1  -12   11   21 o  152.103   7.6220  267.060   26.492  238.971   37.274  295.736   37.661  143.207   11.449  159.625   10.348 -16.41815 15.43214 
1 1 1  -12   11   22 o  129.163   10.850  194.539   31.831   0.0000   0.0000  194.539   31.831  ?   ?   129.163   10.850 0.000000 10.85032 
1 1 1  -12   11   23 o  241.116   12.526  678.435   69.002   0.0000   0.0000  678.435   69.002  ?   ?   241.116   12.526 0.000000 12.52638 
1 1 1  -12   11   24 o   90.298   7.1399   94.595   14.660   0.0000   0.0000   94.595   14.660  ?   ?    90.298   7.1399 0.000000 7.139902 
1 1 1  -12   11   25 o  119.081   6.9605  164.207   18.919   0.0000   0.0000  164.207   18.919  ?   ?   119.081   6.9605 0.000000 6.960548 
1 1 1  -12   11   26 o  103.831   6.8963  125.141   16.322   0.0000   0.0000  125.141   16.322  ?   ?   103.831   6.8963 0.000000 6.896332 
1 1 1  -12   11   27 o   56.979   14.626   40.367   19.200   0.0000   0.0000   40.367   19.200  ?   ?    56.979   14.626 0.000000 14.62594 
1 1 1  -12   11   28 o  233.866   8.1045  638.240   43.384   0.0000   0.0000  638.240   43.384  ?   ?   233.866   8.1045 0.000000 8.104462 
1 1 1  -12   11   29 o  142.646   8.8859  239.694   28.913   0.0000   0.0000  239.694   28.913  ?   ?   142.646   8.8859 0.000000 8.885879 
1 1 1  -12   11   30 o   19.202   8.0411   0.8730   5.9442   0.0000   0.0000   0.8730   5.9442  ?   ?    19.202   8.0411 0.000000 8.041131 
1 1 1  -12   11   31 o  111.441   8.5812  147.510   21.754   0.0000   0.0000  147.510   21.754  ?   ?   111.441   8.5812 0.000000 8.581182 
1 1 1  -12   11   32 o   51.607   9.3628   32.675   10.669   0.0000   0.0000   32.675   10.669  ?   ?    51.607   9.3628 0.000000 9.362825 
1 1 1  -12   11   33 o   27.226   9.2490   8.3710   6.8919   0.0000   0.0000   8.3710   6.8919  ?   ?    27.226   9.2490 0.000000 9.248988 
1 1 1  -12   11   34 o   79.073   7.2509   74.444   12.998   0.0000   0.0000   74.444   12.998  ?   ?    79.073   7.2509 0.000000 7.250910 
1 1 1  -12   12    1 o  518.270   18.334  3092.40  217.485   0.0000   0.0000  3092.40  217.485  ?   ?   518.270   18.334 0.000000 18.33404 
1 1 1  -12   12    2 o  438.238   16.129  2210.23  161.762   0.0000   0.0000  2210.23  161.762  ?   ?   438.238   16.129 0.000000 16.12906 
1 1 1  -12   12    3 o  542.996   13.488  3386.64  167.900  3471.02  238.540  3303.79  236.367  548.833   18.988  535.387   19.290 13.44611 27.06730 
1 1 1  -12   12    4 o  524.260   13.137  3159.44  157.755  3302.08  224.062  3019.22  222.149  535.258   18.287  511.683   18.971 23.57553 26.35009 
1 1 1  -12   12    5 o  846.825   19.855  8268.42  385.446  8661.08  546.045  7878.46  544.166  863.903   27.607  823.430   28.872 40.47253 39.94688 
1 1 1  -12   12    6 o  290.174   8.9265  967.370   59.309  927.597   84.778  1005.49   83.003  283.759   13.068  295.542   12.278 -11.78299 17.93076 
1 1 1  -12   12    7 o  602.344   14.811  4176.77  204.511  4102.55  290.351  4249.86  288.106  595.219   21.313  605.978   20.770 -10.75879 29.75988 
1 1 1  -12   12    8 o  193.106   7.6073  428.642   33.610  431.895   48.523  425.641   46.599  193.542   10.981  192.168   10.619 1.374008 15.27612 
1 1 1  -12   12    9 o  162.678   7.3047  304.361   27.172  324.629   39.214  285.642   37.686  167.756   10.246  157.292   10.512 10.46359 14.67875 
1 1 1  -12   12   10 o  248.227   8.3798  708.485   47.617  718.296   68.290  699.202   66.429  249.538   11.973  246.213   11.804 3.324646 16.81272 
1 1 1  -12   12   11 o  635.372   15.555  4663.08  226.560  4770.12  321.540  4557.53  319.281  639.833   21.954  625.230   22.312 14.60327 31.30150 
1 1 1  -12   12   12 o  317.491   9.5155  1160.11   69.178  1183.91   98.651  1137.09   97.034  320.084   13.475  313.670   13.526 6.414093 19.09241 
1 1 1  -12   12   13 o  247.195   8.4729  703.171   47.944  748.295   68.576  660.028   67.055  254.555   11.783  238.957   12.282 15.59738 17.02051 
1 1 1  -12   12   14 o   94.944   7.0763  104.118   15.291   96.326   22.062  111.321   21.212   90.813   10.810   97.894   9.5743 -7.081627 14.43999 
1 1 1  -12   12   15 o  404.439   11.138  1887.60  103.169  1998.22  146.431  1778.56  145.379  414.860   15.424  391.085   16.251 23.77438 22.40504 
1 1 1  -12   12   16 o   64.176   12.112   49.116   17.166   49.116   17.166   0.0000   0.0000   64.176   12.112  ?   ?  0.000000 12.11160 
1 1 1  -12   12   17 o  398.502   15.794  1849.82  144.001   0.0000   0.0000  1849.82  144.001  ?   ?   398.502   15.794 0.000000 15.79417 
1 1 1  -12   12   18 o  285.674   13.069  947.560   85.359   0.0000   0.0000  947.560   85.359  ?   ?   285.674   13.069 0.000000 13.06872 
1 1 1  -12   12   19 o  192.844   11.297  431.414   49.723   0.0000   0.0000  431.414   49.723  ?   ?   192.844   11.297 0.000000 11.29691 
1 1 1  -12   12   20 f  150.040   10.771  261.581   36.803   0.0000   0.0000  261.581   36.803  ?   ?   150.040   10.771 0.000000 10.77143 
1 1 1  -12   12   21 o  207.192   11.656  499.175   55.141   0.0000   0.0000  499.175   55.141  ?   ?   207.192   11.656 0.000000 11.65630 
1 1 1  -12   12   22 o  117.520   10.970  161.400   29.213   0.0000   0.0000  161.400   29.213  ?   ?   117.520   10.970 0.000000 10.97002 
1 1 1  -12   12   23 o  212.858   11.979  529.002   58.219   0.0000   0.0000  529.002   58.219  ?   ?   212.858   11.979 0.000000 11.97930 
1 1 1  -12   12   24 o  154.736   11.275  280.319   39.722   0.0000   0.0000  280.319   39.722  ?   ?   154.736   11.275 0.000000 11.27534 
1 1 1  -12   12   25 o   51.336   12.886   32.181   15.140   0.0000   0.0000   32.181   15.140  ?   ?    51.336   12.886 0.000000 12.88600 
1 1 1  -12   12   26 o  134.472   6.9994  209.795   21.503   0.0000   0.0000  209.795   21.503  ?   ?   134.472   6.9994 0.000000 6.999441 
1 1 1  -12   12   27 o  151.536   7.1673  266.904   24.828   0.0000   0.0000  266.904   24.828  ?   ?   151.536   7.1673 0.000000 7.167295 
1 1 1  -12   12   28 o  112.560   6.8305  147.616   17.542   0.0000   0.0000  147.616   17.542  ?   ?   112.560   6.8305 0.000000 6.830498 
1 1 1  -12   12   29 o   37.869   10.005   17.573   8.8145   0.0000   0.0000   17.573   8.8145  ?   ?    37.869   10.005 0.000000 10.00523 
1 1 1  -12   12   30 o  152.115   7.0670  270.779   24.576   0.0000   0.0000  270.779   24.576  ?   ?   152.115   7.0670 0.000000 7.066979 
1 1 1  -12   12   31 o  114.955   8.6207  157.194   22.552   0.0000   0.0000  157.194   22.552  ?   ?   114.955   8.6207 0.000000 8.620687 
1 1 1  -12   12   32 o   36.868   9.6586   16.891   8.2593   0.0000   0.0000   16.891   8.2593  ?   ?    36.868   9.6586 0.000000 9.658597 
1 1 1  -12   12   33 f   71.070   8.6097   60.963   13.742   0.0000   0.0000   60.963   13.742  ?   ?    71.070   8.6097 0.000000 8.609716 
1 1 1  -12   13    1 o  322.995   13.063  1200.04   96.526   0.0000   0.0000  1200.04   96.526  ?   ?   322.995   13.063 0.000000 13.06311 
1 1 1  -12   13    2 o  446.826   16.352  2299.11  167.214   0.0000   0.0000  2299.11  167.214  ?   ?   446.826   16.352 0.000000 16.35192 
1 1 1  -12   13    3 o  607.706   20.983  4264.12  291.888   0.0000   0.0000  4264.12  291.888  ?   ?   607.706   20.983 0.000000 20.98342 
1 1 1  -12   13    4 f  302.861   12.688  1055.89   87.900   0.0000   0.0000  1055.89   87.900  ?   ?   302.861   12.688 0.000000 12.68842 
1 1 1  -12   13    5 o  809.439   19.076  7559.00  353.982  7794.01  501.679  7326.00  499.540  818.941   26.758  793.641   27.498 25.29944 38.36866 
1 1 1  -12   13    6 o  653.308   15.776  4916.91  236.275  5176.12  335.231  4661.04  333.064  668.404   21.908  633.905   22.957 34.49939 31.73299 
1 1 1  -12   13    7 o  478.905   12.325  2639.70  135.195  2688.61  192.398  2591.99  190.014  482.340   17.429  473.559   17.533 8.781281 24.72190 
1 1 1  -12   13    8 o   69.870   7.1654   56.616   11.315   56.825   17.115   56.454   15.080   69.441   11.127   69.424   9.7430 0.1673126E-01 14.78980 
1 1 1  -12   13    9 o   48.214   7.8351   27.376   8.3629   15.413   13.048   35.718   10.895   37.854   12.726   55.060   8.9380 -17.20653 15.55145 
1 1 1  -12   13   10 o  344.385   9.8820  1364.74   77.936  1458.46  111.307  1274.60  109.160  355.397   13.687  332.079   14.373 23.31848 19.84777 
1 1 1  -12   13   11 o  163.717   7.3475  308.416   27.506  343.348   39.848  276.625   38.015  172.474   10.123  154.666   10.789 17.80757 14.79455 
1 1 1  -12   13   12 o  157.689   7.3727  286.226   26.578  297.756   38.536  275.767   36.704  160.495   10.532  154.443   10.428 6.052689 14.82128 
1 1 1  -12   13   13 o  229.621   8.2138  606.837   43.167  603.352   62.159  610.084   59.993  228.445   11.910  229.798   11.424 -1.352570 16.50361 
1 1 1  -12   13   14 o  225.598   8.1925  585.975   42.299  621.365   60.888  552.964   58.805  231.828   11.493  218.615   11.777 13.21289 16.45552 
1 1 1  -12   13   15 f   94.060   7.2364  102.284   15.484   83.470   22.352  119.642   21.470   84.211   11.910  101.514   9.3300 -17.30286 15.12958 
1 1 1  -12   13   16 o  179.595   7.7491  371.658   31.829  380.640   45.864  363.312   44.208  181.263   11.090  177.099   10.942 4.164185 15.57981 
1 1 1  -12   13   17 o  439.938   11.863  2239.36  119.531  2337.80  169.883  2142.84  168.213  447.530   16.587  428.160   17.173 19.37027 23.87556 
1 1 1  -12   13   18 o  149.524   10.563  259.411   35.973   0.0000   0.0000  259.411   35.973  ?   ?   149.524   10.563 0.000000 10.56271 
1 1 1  -12   13   19 o  124.507   10.427  180.299   29.488   0.0000   0.0000  180.299   29.488  ?   ?   124.507   10.427 0.000000 10.42685 
1 1 1  -12   13   20 o  104.476   10.401  127.401   24.580   0.0000   0.0000  127.401   24.580  ?   ?   104.476   10.401 0.000000 10.40089 
1 1 1  -12   13   21 o  209.678   11.816  511.687   56.567   0.0000   0.0000  511.687   56.567  ?   ?   209.678   11.816 0.000000 11.81606 
1 1 1  -12   13   22 o   69.437   7.5207   56.215   11.781   0.0000   0.0000   56.215   11.781  ?   ?    69.437   7.5207 0.000000 7.520719 
1 1 1  -12   13   23 o   41.328   12.647   20.015   13.101   0.0000   0.0000   20.015   13.101  ?   ?    41.328   12.647 0.000000 12.64713 
1 1 1  -12   13   24 o   35.027   12.078   13.112   11.762   0.0000   0.0000   13.112   11.762  ?   ?    35.027   12.078 0.000000 12.07752 
1 1 1  -12   13   25 o  177.119   11.624  369.550   46.937   0.0000   0.0000  369.550   46.937  ?   ?   177.119   11.624 0.000000 11.62396 
1 1 1  -12   13   26 o  132.886   11.291  209.243   34.070   0.0000   0.0000  209.243   34.070  ?   ?   132.886   11.291 0.000000 11.29064 
1 1 1  -12   13   27 o  160.938   11.616  308.390   42.567   0.0000   0.0000  308.390   42.567  ?   ?   160.938   11.616 0.000000 11.61574 
1 1 1  -12   13   28 o  126.800   6.7980  187.327   19.688   0.0000   0.0000  187.327   19.688  ?   ?   126.800   6.7980 0.000000 6.798013 
1 1 1  -12   13   29 o   46.235   7.9702   25.699   8.1427   0.0000   0.0000   25.699   8.1427  ?   ?    46.235   7.9702 0.000000 7.970179 
1 1 1  -12   13   30 o  129.581   6.8937  196.665   20.405   0.0000   0.0000  196.665   20.405  ?   ?   129.581   6.8937 0.000000 6.893684 
1 1 1  -12   13   31 o   92.029   12.262  105.217   25.226   0.0000   0.0000  105.217   25.226  ?   ?    92.029   12.262 0.000000 12.26216 
1 1 1  -12   13   32 o   29.905   8.8206   10.860   6.4596   0.0000   0.0000   10.860   6.4596  ?   ?    29.905   8.8206 0.000000 8.820552 
1 1 1  -12   14    1 f  469.034   16.913  2534.79  181.552   0.0000   0.0000  2534.79  181.552  ?   ?   469.034   16.913 0.000000 16.91258 
1 1 1  -12   14    2 o  172.329   9.9181  342.031   39.016   0.0000   0.0000  342.031   39.016  ?   ?   172.329   9.9181 0.000000 9.918084 
1 1 1  -12   14    3 o  212.578   10.638  520.258   51.675   0.0000   0.0000  520.258   51.675  ?   ?   212.578   10.638 0.000000 10.63771 
1 1 1  -12   14    4 o  500.314   17.903  2890.18  205.001   0.0000   0.0000  2890.18  205.001  ?   ?   500.314   17.903 0.000000 17.90256 
1 1 1  -12   14    5 o  195.458   10.422  440.142   46.530   0.0000   0.0000  440.142   46.530  ?   ?   195.458   10.422 0.000000 10.42209 
1 1 1  -12   14    6 o  191.045   10.359  420.627   45.198   0.0000   0.0000  420.627   45.198  ?   ?   191.045   10.359 0.000000 10.35893 
1 1 1  -12   14    7 o  185.310   7.4264  394.808   31.484  435.586   45.592  357.633   43.531  194.405   10.266  176.038   10.839 18.36685 14.92954 
1 1 1  -12   14    8 o  293.435   8.9968  990.159   60.449  1012.76   86.805  968.885   84.228  296.277   12.811  289.792   12.709 6.485138 18.04571 
1 1 1  -12   14    9 o  337.016   9.7087  1306.84   74.930  1457.62  107.403  1163.86  104.589  355.383   13.206  317.286   14.417 38.09641 19.55114 
1 1 1  -12   14   10 o  314.264   9.3599  1136.46   67.356  1231.21   96.542  1046.59   94.020  326.548   12.922  300.897   13.666 25.65158 18.80785 
1 1 1  -12   14   11 o  268.944   8.6882  832.292   53.496  862.866   76.822  803.508   74.539  273.322   12.292  263.722   12.364 9.599792 17.43431 
1 1 1  -12   14   12 o  235.535   8.2525  638.455   44.491  642.971   64.136  634.265   61.769  235.858   11.900  234.311   11.535 1.547363 16.57334 
1 1 1  -12   14   13 o  421.186   11.381  2047.03  109.789  2045.73  156.731  2048.28  153.840  419.577   16.326  419.948   16.009 -0.3713684 22.86538 
1 1 1  -12   14   14 o  331.878   9.8035  1269.74   74.504  1303.75  106.771  1237.47  104.013  335.330   13.920  326.679   13.921 8.650787 19.68616 
1 1 1  -12   14   15 o  160.649   10.899  299.115   39.902  299.115   39.902   0.0000   0.0000  160.649   10.899  ?   ?  0.000000 10.89930 
1 1 1  -12   14   16 o  328.198   9.8402  1242.94   73.952  1172.57  105.942  1309.81  103.275  317.487   14.595  335.959   13.437 -18.47168 19.83827 
1 1 1  -12   14   17 o  131.332   10.220  200.211   30.527   0.0000   0.0000  200.211   30.527  ?   ?   131.332   10.220 0.000000 10.21993 
1 1 1  -12   14   18 o  106.397   7.3760  130.864   17.880  125.253   25.871  135.995   24.738  103.521   11.073  108.083   10.101 -4.562202 14.98837 
1 1 1  -12   14   19 o  187.456   11.551  408.362   49.397  408.362   49.397   0.0000   0.0000  187.456   11.551  ?   ?  0.000000 11.55084 
1 1 1  -12   14   20 o  205.359   11.665  490.487   54.691   0.0000   0.0000  490.487   54.691  ?   ?   205.359   11.665 0.000000 11.66521 
1 1 1  -12   14   21 o   48.009   14.289   27.295   16.890   0.0000   0.0000   27.295   16.890  ?   ?    48.009   14.289 0.000000 14.28884 
1 1 1  -12   14   22 o  173.124   7.4726  346.287   29.587   0.0000   0.0000  346.287   29.587  ?   ?   173.124   7.4726 0.000000 7.472617 
1 1 1  -12   14   23 f  199.083   7.7007  458.487   35.079   0.0000   0.0000  458.487   35.079  ?   ?   199.083   7.7007 0.000000 7.700686 
1 1 1  -12   14   24 o   68.329   7.4217   54.601   11.439   0.0000   0.0000   54.601   11.439  ?   ?    68.329   7.4217 0.000000 7.421669 
1 1 1  -12   14   25 o  176.546   11.676  368.230   46.989   0.0000   0.0000  368.230   46.989  ?   ?   176.546   11.676 0.000000 11.67581 
1 1 1  -12   14   26 o  137.387   11.314  224.082   35.317   0.0000   0.0000  224.082   35.317  ?   ?   137.387   11.314 0.000000 11.31354 
1 1 1  -12   14   27 o   92.224   11.465  102.336   23.717   0.0000   0.0000  102.336   23.717  ?   ?    92.224   11.465 0.000000 11.46505 
1 1 1  -12   14   28 o   74.990   12.168   68.935   20.202   0.0000   0.0000   68.935   20.202  ?   ?    74.990   12.168 0.000000 12.16834 
1 1 1  -12   14   29 o   83.423   12.026   85.440   22.336   0.0000   0.0000   85.440   22.336  ?   ?    83.423   12.026 0.000000 12.02647 
1 1 1  -12   14   30 o  110.364   11.760  149.189   29.296   0.0000   0.0000  149.189   29.296  ?   ?   110.364   11.760 0.000000 11.76029 
1 1 1  -12   14   31 o   26.151   8.5072   7.9025   5.8447   0.0000   0.0000   7.9025   5.8447  ?   ?    26.151   8.5072 0.000000 8.507160 
1 1 1  -12   14   32 o   32.063   8.6532   12.656   6.5068   0.0000   0.0000   12.656   6.5068  ?   ?    32.063   8.6532 0.000000 8.653231 
1 1 1  -12   15    1 o  198.106   7.3336  450.870   33.248  473.649   48.104  430.036   46.005  202.830   10.380  193.237   10.424 9.593002 14.71045 
1 1 1  -12   15    2 o  421.440   11.137  2041.91  107.501  1944.58  153.561  2135.46  150.542  410.551   16.349  430.432   15.281 -19.88046 22.37810 
1 1 1  -12   15    3 f  237.108   11.110  647.432   60.222   0.0000   0.0000  647.432   60.222  ?   ?   237.108   11.110 0.000000 11.11016 
1 1 1  -12   15    4 o  577.800   20.143  3865.88  266.405   0.0000   0.0000  3865.88  266.405  ?   ?   577.800   20.143 0.000000 20.14326 
1 1 1  -12   15    5 o  307.219   12.769  1088.03   89.734   0.0000   0.0000  1088.03   89.734  ?   ?   307.219   12.769 0.000000 12.76894 
1 1 1  -12   15    6 o   85.733   9.1916   85.402   17.783   0.0000   0.0000   85.402   17.783  ?   ?    85.733   9.1916 0.000000 9.191584 
1 1 1  -12   15    7 o  467.487   17.070  2529.73  182.626   0.0000   0.0000  2529.73  182.626  ?   ?   467.487   17.070 0.000000 17.06960 
1 1 1  -12   15    8 o  120.368   9.4994  167.579   26.000   0.0000   0.0000  167.579   26.000  ?   ?   120.368   9.4994 0.000000 9.499368 
1 1 1  -12   15    9 o  305.144   9.1914  1071.38   64.223  1128.80   92.414  1017.74   89.315  312.646   12.922  296.800   13.160 15.84598 18.44310 
1 1 1  -12   15   10 o  207.213   7.7821  493.970   36.901  551.539   53.644  442.260   50.841  218.624   10.736  195.625   11.386 22.99879 15.64957 
1 1 1  -12   15   11 o  226.764   8.0574  591.728   41.819  650.396   60.533  538.161   57.841  237.340   11.157  215.755   11.739 21.58490 16.19469 
1 1 1  -12   15   12 o  375.972   10.495  1629.68   90.370  1706.28  129.441  1556.85  126.224  383.640   14.745  366.341   15.062 17.29932 21.07828 
1 1 1  -12   15   13 o  134.883   7.1932  209.668   22.162  228.570   32.696  193.604   30.142  140.480   10.223  129.223   10.259 11.25674 14.48287 
1 1 1  -12   15   14 o  207.451   11.622  498.460   55.052  498.460   55.052   0.0000   0.0000  207.451   11.622  ?   ?  0.000000 11.62237 
1 1 1  -12   15   15 o  318.722   9.6078  1171.77   70.120  1231.55  100.897  1115.93   97.518  325.755   13.540  309.998   13.757 15.75693 19.30256 
1 1 1  -12   15   16 o  192.365   10.873  428.656   47.755   0.0000   0.0000  428.656   47.755  ?   ?   192.365   10.873 0.000000 10.87347 
1 1 1  -12   15   17 o  130.342   7.4211  196.078   22.083  180.971   32.460  209.092   30.129  124.585   11.495  134.270   9.8569 -9.684944 15.14243 
1 1 1  -12   15   18 o  446.800   12.011  2314.12  122.914  2359.67  175.755  2270.52  171.960  448.603   17.122  440.060   17.078 8.542999 24.18290 
1 1 1  -12   15   19 o   58.477   8.3362   40.198   10.859   30.850   15.579   49.033   15.145   50.599   13.269   64.277   10.651 -13.67849 17.01495 
1 1 1  -12   15   20 o   63.660   8.3454   47.523   11.886   31.593   17.173   62.170   16.468   51.257   14.151   72.629   10.169 -21.37220 17.42564 
1 1 1  -12   15   21 f   68.090   8.0272   54.223   12.289   32.551   17.780   74.048   17.005   51.949   14.421   79.449   9.5266 -27.50048 17.28318 
1 1 1  -12   15   22 o  331.933   14.308  1296.57  108.616   0.0000   0.0000  1296.57  108.616  ?   ?   331.933   14.308 0.000000 14.30757 
1 1 1  -12   15   23 o  114.905   6.8712  152.923   18.017   0.0000   0.0000  152.923   18.017  ?   ?   114.905   6.8712 0.000000 6.871151 
1 1 1  -12   15   24 f  159.436   7.1654  294.636   26.123   0.0000   0.0000  294.636   26.123  ?   ?   159.436   7.1654 0.000000 7.165440 
1 1 1  -12   15   25 o  186.335   7.4118  403.264   31.597   0.0000   0.0000  403.264   31.597  ?   ?   186.335   7.4118 0.000000 7.411767 
1 1 1  -12   15   26 o   97.746   6.7785  111.298   15.095   0.0000   0.0000  111.298   15.095  ?   ?    97.746   6.7785 0.000000 6.778537 
1 1 1  -12   15   27 o  173.410   7.2288  350.568   28.674   0.0000   0.0000  350.568   28.674  ?   ?   173.410   7.2288 0.000000 7.228761 
1 1 1  -12   15   28 o   67.349   13.355   56.763   19.891   0.0000   0.0000   56.763   19.891  ?   ?    67.349   13.355 0.000000 13.35517 
1 1 1  -12   15   29 o   40.514   13.443   19.614   14.566   0.0000   0.0000   19.614   14.566  ?   ?    40.514   13.443 0.000000 13.44310 
1 1 1  -12   15   30 f   83.399   12.682   86.979   23.484   0.0000   0.0000   86.979   23.484  ?   ?    83.399   12.682 0.000000 12.68193 
1 1 1  -12   15   31 o   99.322   12.092  122.574   26.966   0.0000   0.0000  122.574   26.966  ?   ?    99.322   12.092 0.000000 12.09220 
1 1 1  -12   16    1 o  489.338   12.454  2755.13  139.590  2531.35  198.911  2972.29  195.944  467.927   18.580  507.476   16.866 -39.54865 25.09360 
1 1 1  -12   16    2 f  196.381   7.3489  443.191   33.026  481.993   48.008  408.330   45.504  204.568   10.270  188.215   10.589 16.35353 14.75111 
1 1 1  -12   16    3 o  572.538   14.139  3775.30  185.572  3659.09  264.336  3888.23  260.580  561.804   20.559  579.431   19.646 -17.62756 28.43656 
1 1 1  -12   16    4 o  195.382   7.4391  438.819   33.259  433.498   48.591  443.510   45.621  193.862   10.978  196.180   10.179 -2.318100 14.97108 
1 1 1  -12   16    5 o  286.564   12.242  946.926   80.237   0.0000   0.0000  946.926   80.237  ?   ?   286.564   12.242 0.000000 12.24211 
1 1 1  -12   16    6 o  281.004   12.151  910.835   78.091   0.0000   0.0000  910.835   78.091  ?   ?   281.004   12.151 0.000000 12.15115 
1 1 1  -12   16    7 f  469.696   17.117  2556.43  183.997   0.0000   0.0000  2556.43  183.997  ?   ?   469.696   17.117 0.000000 17.11677 
1 1 1  -12   16    8 o  367.055   14.351  1557.85  120.524   0.0000   0.0000  1557.85  120.524  ?   ?   367.055   14.351 0.000000 14.35093 
1 1 1  -12   16    9 o  536.955   19.143  3354.97  235.268   0.0000   0.0000  3354.97  235.268  ?   ?   536.955   19.143 0.000000 19.14348 
1 1 1  -12   16   10 o   42.017   8.0097   20.965   7.4336   12.886   11.929   26.093   9.5044   35.191   12.162   46.827   9.1821 -11.63657 15.23886 
1 1 1  -12   16   11 o  134.370   7.0602  207.996   21.672  219.641   31.852  197.960   29.572  137.732   10.159  130.749   9.9404 6.983215 14.21355 
1 1 1  -12   16   12 f  598.820   14.750  4154.90  202.479  4551.13  288.336  3769.42  284.402  623.486   20.200  566.283   21.949 57.20294 29.82965 
1 1 1  -12   16   13 o  159.338   10.930  294.249   39.681  294.249   39.681   0.0000   0.0000  159.338   10.930  ?   ?  0.000000 10.92964 
1 1 1  -12   16   14 o   20.200   7.9558   2.6189   5.4132   12.042   9.7178  -1.6206   6.5180   33.145   10.980   18.422   8.0733 14.72351 13.62830 
1 1 1  -12   16   15 o   75.238   9.8097   66.358   16.517   0.0000   0.0000   66.358   16.517  ?   ?    75.238   9.8097 0.000000 9.809682 
1 1 1  -12   16   16 o  127.332   7.2391  187.082   21.044  206.544   31.047  170.539   28.623  133.393   10.231  121.107   10.411 12.28589 14.59614 
1 1 1  -12   16   17 o  284.363   9.1125  933.329   59.327  997.685   85.857  874.521   82.072  293.035   12.812  274.233   13.093 18.80173 18.31840 
1 1 1  -12   16   18 o  191.978   7.9284  425.268   34.818  471.331   51.074  385.275   47.590  201.502   11.100  182.041   11.462 19.46080 15.95548 
1 1 1  -12   16   19 o   30.695   9.8801   10.598   7.8962   6.0458   11.123   15.223   11.211   29.308   11.446   36.668   11.770 -7.359264 16.41758 
1 1 1  -12   16   20 o  297.363   9.5722  1023.78   65.168  870.942   94.036  1165.01   90.394  272.189   15.130  316.135   12.498 -43.94659 19.62404 
1 1 1  -12   16   21 o  223.115   8.5279  576.190   43.538  621.305   63.877  537.044   59.501  230.572   12.127  214.312   12.161 16.25995 17.17441 
1 1 1  -12   16   22 o  162.624   7.9742  306.507   29.638  299.445   43.828  312.458   40.231  159.609   12.068  163.458   10.797 -3.849426 16.19249 
1 1 1  -12   16   23 o  198.865   7.6937  458.454   35.009   0.0000   0.0000  458.454   35.009  ?   ?   198.865   7.6937 0.000000 7.693736 
1 1 1  -12   16   24 o  212.569   7.7815  524.899   37.855   0.0000   0.0000  524.899   37.855  ?   ?   212.569   7.7815 0.000000 7.781505 
1 1 1  -12   16   25 o   49.401   7.5163   28.963   8.2442   0.0000   0.0000   28.963   8.2442  ?   ?    49.401   7.5163 0.000000 7.516300 
1 1 1  -12   16   26 o   98.678   6.6293  113.450   14.909   0.0000   0.0000  113.450   14.909  ?   ?    98.678   6.6293 0.000000 6.629306 
1 1 1  -12   16   27 o   63.178   11.735   49.082   16.370   0.0000   0.0000   49.082   16.370  ?   ?    63.178   11.735 0.000000 11.73491 
1 1 1  -12   16   28 o  102.154   6.5842  122.007   15.337   0.0000   0.0000  122.007   15.337  ?   ?   102.154   6.5842 0.000000 6.584226 
1 1 1  -12   16   29 o   77.645   6.6625   70.889   11.745   0.0000   0.0000   70.889   11.745  ?   ?    77.645   6.6625 0.000000 6.662472 
1 1 1  -12   16   30 o   51.359   7.4124   31.601   8.4750   0.0000   0.0000   31.601   8.4750  ?   ?    51.359   7.4124 0.000000 7.412426 
1 1 1  -12   17    1 o  649.234   15.585  4859.91  231.954  4987.17  329.936  4735.54  326.161  655.422   21.990  638.534   22.316 16.88800 31.32996 
1 1 1  -12   17    2 o  590.902   14.388  4023.71  194.906  4137.57  277.598  3913.00  273.719  597.292   20.303  580.741   20.593 16.55164 28.91834 
1 1 1  -12   17    3 o  261.252   8.3288  784.618   49.818  729.922   72.058  834.698   68.950  251.495   12.538  269.157   11.199 -17.66200 16.81120 
1 1 1  -12   17    4 o  307.845   9.1305  1089.90   64.364  1028.15   92.918  1146.86   89.243  298.371   13.620  315.361   12.368 -16.98956 18.39816 
1 1 1  -12   17    5 o  170.845   7.1551  335.692   27.961  334.944   41.097  336.336   38.154  170.315   10.578  170.760   9.7875 -0.4450073 14.41152 
1 1 1  -12   17    6 o  406.208   15.270  1908.98  141.939   0.0000   0.0000  1908.98  141.939  ?   ?   406.208   15.270 0.000000 15.26965 
1 1 1  -12   17    7 o  111.514   9.2256  143.946   23.373   0.0000   0.0000  143.946   23.373  ?   ?   111.514   9.2256 0.000000 9.225566 
1 1 1  -12   17    8 o  363.573   14.235  1529.34  118.412   0.0000   0.0000  1529.34  118.412  ?   ?   363.573   14.235 0.000000 14.23465 
1 1 1  -12   17    9 o  132.620   9.5016  203.395   28.696   0.0000   0.0000  203.395   28.696  ?   ?   132.620   9.5016 0.000000 9.501618 
1 1 1  -12   17   10 o   35.047   9.9008   14.511   8.3037   0.0000   0.0000   14.511   8.3037  ?   ?    35.047   9.9008 0.000000 9.900770 
1 1 1  -12   17   11 o  492.100   17.928  2824.23  201.912   0.0000   0.0000  2824.23  201.912  ?   ?   492.100   17.928 0.000000 17.92814 
1 1 1  -12   17   12 o  224.534   11.788  583.808   60.462  583.808   60.462   0.0000   0.0000  224.534   11.788  ?   ?  0.000000 11.78765 
1 1 1  -12   17   13 o  370.995   10.369  1588.72   88.104  1767.25  126.786  1422.01  122.520  390.125   14.200  349.517   15.328 40.60812 20.89506 
1 1 1  -12   17   14 o  105.165   9.5667  128.523   22.812   0.0000   0.0000  128.523   22.812  ?   ?   105.165   9.5667 0.000000 9.566725 
1 1 1  -12   17   15 o   70.412   7.6477   57.709   12.147   68.155   19.475   51.058   15.540   75.941   11.550   65.672   10.689 10.26947 15.73717 
1 1 1  -12   17   16 o  327.917   9.7272  1241.85   73.042  1406.54  105.680  1091.22  101.067  347.894   13.275  305.969   14.450 41.92487 19.62225 
1 1 1  -12   17   17 o  121.953   7.2721  171.773   20.238  178.608   30.245  166.230   27.234  123.819   10.762  119.550   10.030 4.269554 14.71099 
1 1 1  -12   17   18 o   31.447   9.8547   11.312   7.9003   20.278   12.792   5.7824   10.045   41.563   12.451   28.110   10.905 13.45334 16.55118 
1 1 1  -12   17   19 o  198.931   8.1094  457.186   36.904  425.288   54.023  485.095   50.533  190.841   12.416  204.306   10.828 -13.46524 16.47410 
1 1 1  -12   17   20 o  189.837   8.1025  416.806   35.180  465.237   52.342  376.900   47.513  199.706   11.481  179.650   11.599 20.05608 16.32030 
1 1 1  -12   17   21 o   74.023   8.4364   64.186   14.061   60.904   23.094   66.120   17.725   70.662   14.734   74.683   10.655 -4.020317 18.18298 
1 1 1  -12   17   22 o  181.950   8.1047  384.124   33.721  399.062   50.254  371.889   45.479  184.163   11.968  178.045   11.199 6.117737 16.39089 
1 1 1  -12   17   23 o  275.702   7.2662  880.611   45.885  954.627   84.643  849.808   54.604  283.760   13.047  270.152   8.8288 13.60785 15.75330 
1 1 1  -12   17   24 o   80.657   6.7854   75.844   12.430   0.0000   0.0000   75.844   12.430  ?   ?    80.657   6.7854 0.000000 6.785432 
1 1 1  -12   17   25 o   44.991   7.7317   24.198   7.6872   0.0000   0.0000   24.198   7.6872  ?   ?    44.991   7.7317 0.000000 7.731741 
1 1 1  -12   17   26 o   83.216   6.6254   80.905   12.535   0.0000   0.0000   80.905   12.535  ?   ?    83.216   6.6254 0.000000 6.625429 
1 1 1  -12   17   27 o  126.460   6.6803  186.631   19.298   0.0000   0.0000  186.631   19.298  ?   ?   126.460   6.6803 0.000000 6.680342 
1 1 1  -12   17   28 o   97.460   6.4604  111.138   14.352   0.0000   0.0000  111.138   14.352  ?   ?    97.460   6.4604 0.000000 6.460408 
1 1 1  -12   17   29 o   19.424   7.4462   3.0790   4.6433   0.0000   0.0000   3.0790   4.6433  ?   ?    19.424   7.4462 0.000000 7.446212 
1 1 1  -12   18    1 o  275.856   8.4800  874.826   53.562  805.189   77.388  938.859   74.209  264.123   12.819  285.453   11.363 -21.33078 17.13045 
1 1 1  -12   18    2 o  121.293   6.5394  169.335   18.116  163.677   26.718  174.151   24.647  118.917   9.8901  122.805   8.8135 -3.888451 13.24732 
1 1 1  -12   18    3 o  110.907   6.5485  141.670   16.575  126.653   24.519  154.308   22.494  104.430   10.379  115.580   8.5500 -11.14967 13.44737 
1 1 1  -12   18    4 o  367.653   10.195  1555.94   85.841  1427.99  123.604  1675.14  119.307  351.236   15.388  380.848   13.687 -29.61206 20.59468 
1 1 1  -12   18    5 o  208.605   7.5916  500.467   36.244  508.100   53.140  493.828   49.560  209.797   11.088  206.899   10.483 2.897156 15.25931 
1 1 1  -12   18    6 o  121.547   6.7453  170.148   18.721  179.593   27.790  162.299   25.333  124.565   9.8107  118.427   9.4084 6.138847 13.59297 
1 1 1  -12   18    7 o  325.406   13.148  1224.12   97.876   0.0000   0.0000  1224.12   97.876  ?   ?   325.406   13.148 0.000000 13.14762 
1 1 1  -12   18    8 o  311.096   12.840  1119.22   91.372   0.0000   0.0000  1119.22   91.372  ?   ?   311.096   12.840 0.000000 12.83968 
1 1 1  -12   18    9 o  328.818   13.331  1251.77  100.283   0.0000   0.0000  1251.77  100.283  ?   ?   328.818   13.331 0.000000 13.33130 
1 1 1  -12   18   10 o   26.955   9.2599   7.6042   6.9121   0.0000   0.0000   7.6042   6.9121  ?   ?    26.955   9.2599 0.000000 9.259946 
1 1 1  -12   18   12 o   77.052   9.4733   69.422   16.382   0.0000   0.0000   69.422   16.382  ?   ?    77.052   9.4733 0.000000 9.473301 
1 1 1  -12   18   13 o   88.468   9.4475   91.215   18.864   0.0000   0.0000   91.215   18.864  ?   ?    88.468   9.4475 0.000000 9.447514 
1 1 1  -12   18   14 o  261.796   8.6109  790.225   51.609  905.032   75.312  688.584   70.862  279.491   11.781  243.493   12.739 35.99805 17.35141 
1 1 1  -12   18   15 o  113.794   7.1300  149.532   18.506  180.674   27.947  125.214   24.696  124.744   9.8528  103.591   10.546 21.15221 14.43277 
1 1 1  -12   18   16 o  117.641   7.2836  159.879   19.547  167.317   29.937  154.352   25.806  119.769   11.027  115.202   9.8666 4.567322 14.79701 
1 1 1  -12   18   17 o  127.575   7.3940  188.027   21.532  152.013   31.883  218.226   29.196  113.779   12.425  137.169   9.3403 -23.39095 15.54431 
1 1 1  -12   18   18 o  181.894   7.9019  382.135   32.871  346.319   48.660  412.197   44.581  172.169   12.412  188.423   10.361 -16.25412 16.16797 
1 1 1  -12   18   19 o  224.746   8.4750  584.236   43.587  598.044   64.766  572.804   58.928  226.190   12.539  221.651   11.638 4.539139 17.10790 
1 1 1  -12   18   20 o   70.510   8.7015   58.375   13.767   63.690   24.988   56.058   16.497   72.146   15.566   68.629   10.845 3.517105 18.97164 
1 1 1  -12   18   21 o  112.089   7.8355  146.027   20.007  155.576   31.573  139.621   25.862  114.624   12.203  108.994   10.480 5.630135 16.08526 
1 1 1  -12   18   22 o  197.981   8.2662  455.614   37.435  451.108   55.704  459.325   50.551  195.262   12.510  197.647   11.203 -2.384949 16.79298 
1 1 1  -12   18   23 o  110.774   5.9414  142.098   15.033  140.825   30.490  142.506   17.279  108.428   12.495  110.752   6.8389 -2.323830 14.24381 
1 1 1  -12   18   24 o   93.244   6.7229  101.279   14.274   0.0000   0.0000  101.279   14.274  ?   ?    93.244   6.7229 0.000000 6.722884 
1 1 1  -12   18   25 o  131.920   6.6571  202.495   20.067   0.0000   0.0000  202.495   20.067  ?   ?   131.920   6.6571 0.000000 6.657086 
1 1 1  -12   18   26 o   37.080   8.0221   16.684   6.6205   0.0000   0.0000   16.684   6.6205  ?   ?    37.080   8.0221 0.000000 8.022083 
1 1 1  -12   18   27 o   48.455   7.2106   27.998   7.7659   0.0000   0.0000   27.998   7.7659  ?   ?    48.455   7.2106 0.000000 7.210641 
1 1 1  -12   18   28 o   69.589   6.6052   57.020   10.411   0.0000   0.0000   57.020   10.411  ?   ?    69.589   6.6052 0.000000 6.605170 
1 1 1  -12   19    1 o  406.808   15.486  1914.42  144.156  1914.42  144.156   0.0000   0.0000  406.808   15.486  ?   ?  0.000000 15.48599 
1 1 1  -12   19    2 o  164.876   6.8740  312.634   25.925  323.474   38.111  303.297   35.368  167.413   9.9755  162.136   9.5580 5.277100 13.81543 
1 1 1  -12   19    3 o  361.043   9.9114  1500.46   81.956  1532.40  118.033  1470.73  113.885  364.071   14.169  356.704   13.954 7.366638 19.88676 
1 1 1  -12   19    4 o  138.446   6.7266  220.588   21.285  225.763   31.800  216.387   28.649  139.729   9.9934  136.878   9.1834 2.851791 13.57214 
1 1 1  -12   19    5 o  164.882   7.0417  312.786   26.555  318.093   39.436  308.384   35.919  165.910   10.421  163.447   9.6289 2.463028 14.18874 
1 1 1  -12   19    6 o  220.133   7.7617  557.553   39.108  537.994   57.402  574.495   53.426  215.718   11.651  223.115   10.475 -7.397156 15.66705 
1 1 1  -12   19    7 o  122.532   6.7583  172.975   18.910  178.001   28.115  168.822   25.555  123.939   9.9796  120.769   9.3020 3.170128 13.64260 
1 1 1  -12   19    8 o  258.201   8.3340  767.545   49.265  797.243   71.805  741.132   67.718  262.546   11.962  253.169   11.700 9.377151 16.73196 
1 1 1  -12   19    9 o  313.027   12.881  1134.81   92.237   0.0000   0.0000  1134.81   92.237  ?   ?   313.027   12.881 0.000000 12.88109 
1 1 1  -12   19   11 o  344.505   13.769  1377.76  108.526   0.0000   0.0000  1377.76  108.526  ?   ?   344.505   13.769 0.000000 13.76935 
1 1 1  -12   19   12 o  329.027   13.421  1256.83  101.022   0.0000   0.0000  1256.83  101.022  ?   ?   329.027   13.421 0.000000 13.42146 
1 1 1  -12   19   13 o  290.419   12.545  978.471   83.327   0.0000   0.0000  978.471   83.327  ?   ?   290.419   12.545 0.000000 12.54547 
1 1 1  -12   19   14 o  166.662   7.4154  320.233   28.261  382.822   42.271  269.647   38.002  181.812   10.183  152.353   10.954 29.45909 14.95564 
1 1 1  -12   19   15 o   51.110   8.0985   30.821   9.1728   34.321   15.249   28.836   11.482   53.341   12.661   49.027   10.531 4.313915 16.46833 
1 1 1  -12   19   16 o  129.313   7.4379  193.179   21.956  186.724   32.722  198.466   29.612  126.453   11.410  130.677   9.9598 -4.224007 15.14571 
1 1 1  -12   19   17 f  271.784   8.9973  853.855   55.980  821.984   82.018  881.652   76.596  265.253   13.533  275.226   12.170 -9.973114 18.20024 
1 1 1  -12   19   18 o  249.739   8.7608  721.547   50.079  719.509   74.080  723.263   67.960  247.990   13.077  249.057   11.938 -1.067657 17.70638 
1 1 1  -12   19   19 o  234.161   8.5798  634.991   45.979  631.239   68.208  638.117   62.247  231.990   12.876  233.732   11.654 -1.742554 17.36663 
1 1 1  -12   19   20 o  118.324   7.9177  162.646   21.353  174.052   34.378  155.481   27.247  121.241   12.550  115.107   10.439 6.133850 16.32406 
1 1 1  -12   19   21 o   52.833   9.9714   33.569   11.634   59.675   21.156   22.251   13.930   69.909   13.691   43.177   13.006 26.73121 18.88398 
1 1 1  -12   19   22 o  132.402   7.7865  204.095   23.529  223.493   36.664  190.511   30.681  137.251   11.766  127.052   10.631 10.19910 15.85762 
1 1 1  -12   19   23 o   41.803   8.5937   21.099   7.9601 -20.0073   15.752   35.196   9.2246   22.736   10.848   54.542   7.5823 -31.80694 13.23515 
1 1 1  -12   19   24 o   77.501   6.6743   70.181   11.742   0.0000   0.0000   70.181   11.742  ?   ?    77.501   6.6743 0.000000 6.674251 
1 1 1  -12   19   25 o   44.147   7.2999   23.280   7.1299   0.0000   0.0000   23.280   7.1299  ?   ?    44.147   7.2999 0.000000 7.299877 
1 1 1  -12   19   26 o   78.291   6.5833   71.832   11.706   0.0000   0.0000   71.832   11.706  ?   ?    78.291   6.5833 0.000000 6.583307 
1 1 1  -12   19   27 o   53.018   6.7395   33.313   8.0064   0.0000   0.0000   33.313   8.0064  ?   ?    53.018   6.7395 0.000000 6.739500 
1 1 1  -12   20    1 o  178.854   10.362  369.323   42.303  369.323   42.303   0.0000   0.0000  178.854   10.362  ?   ?  0.000000 10.36176 
1 1 1  -12   20    2 o  319.249   13.306  1178.12   97.169  1178.12   97.169   0.0000   0.0000  319.249   13.306  ?   ?  0.000000 13.30615 
1 1 1  -12   20    3 o  144.173   6.6809  239.186   22.021  250.191   32.618  229.968   29.851  147.148   9.7239  141.101   9.2800 6.046173 13.44148 
1 1 1  -12   20    4 o  323.223   9.3357  1202.90   69.103  1138.58  100.109  1261.44   95.505  313.579   13.961  330.390   12.633 -16.81125 18.82816 
1 1 1  -12   20    5 o  134.404   6.6813  207.985   20.521  238.993   30.921  183.578   27.434  143.802   9.4319  125.934   9.5743 17.86838 13.43979 
1 1 1  -12   20    6 f  545.487   13.445  3440.26  168.124  3717.89  240.950  3176.85  234.700  564.542   18.644  521.284   19.675 43.25739 27.10525 
1 1 1  -12   20    7 f   40.044   7.8156   19.071   6.9171   32.212   11.205   10.978   8.7926   52.053   9.7477   31.629   10.443 20.42374 14.28517 
1 1 1  -12   20    8 o  230.089   7.9009  609.586   41.613  634.635   61.236  588.094   56.722  234.200   11.440  225.508   11.005 8.691849 15.87434 
1 1 1  -12   20    9 o  217.099   11.503  545.821   57.043  545.821   57.043   0.0000   0.0000  217.099   11.503  ?   ?  0.000000 11.50255 
1 1 1  -12   20   10 o   84.477   9.2160   83.178   17.558   0.0000   0.0000   83.178   17.558  ?   ?    84.477   9.2160 0.000000 9.216022 
1 1 1  -12   20   11 o  249.009   11.407  718.015   64.942   0.0000   0.0000  718.015   64.942  ?   ?   249.009   11.407 0.000000 11.40698 
1 1 1  -12   20   12 o  290.193   12.410  976.853   82.365   0.0000   0.0000  976.853   82.365  ?   ?   290.193   12.410 0.000000 12.40964 
1 1 1  -12   20   13 o  158.870   9.8472  292.392   35.687   0.0000   0.0000  292.392   35.687  ?   ?   158.870   9.8472 0.000000 9.847210 
1 1 1  -12   20   14 o   62.263   9.6354   45.783   13.309   0.0000   0.0000   45.783   13.309  ?   ?    62.263   9.6354 0.000000 9.635407 
1 1 1  -12   20   15 o  171.430   7.6160  339.144   29.856  313.568   44.660  359.808   40.144  164.003   11.961  176.168   9.9811 -12.16562 15.57846 
1 1 1  -12   20   16 o  264.839   8.7675  810.473   53.157  834.344   78.242  790.011   72.442  267.511   12.796  260.504   12.164 7.007355 17.65479 
1 1 1  -12   20   17 o  286.770   9.2238  951.990   60.559  937.102   89.057  964.796   82.594  282.811   13.778  287.492   12.562 -4.681091 18.64515 
1 1 1  -12   20   18 o  161.689   7.7912  302.546   28.794  289.369   44.066  312.365   38.038  156.989   12.344  163.751   10.183 -6.762161 16.00200 
1 1 1  -12   20   19 o  124.695   7.5929  180.342   21.602  177.757   33.405  182.200   28.320  122.717   12.029  124.811   9.9812 -2.093262 15.63041 
1 1 1  -12   20   20 o   53.712   9.6104   34.557   11.399   35.622   21.112   34.119   13.543   54.055   15.947   52.990   11.481 1.064934 19.64959 
1 1 1  -12   20   21 o  102.064   8.0512  121.661   18.685  124.467   31.210  120.094   23.328  101.493   13.769  100.829   10.234 0.6647186 17.15555 
1 1 1  -12   20   22 o   98.735   7.8233  113.993   17.563  111.572   28.405  115.492   22.347   95.941   13.270   98.776   10.007 -2.834892 16.61993 
1 1 1  -12   20   23 o  136.772   7.7695  218.505   24.260  232.716   37.612  208.380   31.748  139.464   11.877  132.520   10.537 6.943649 15.87750 
1 1 1  -12   20   24 o  128.703   6.7853  193.006   19.949   0.0000   0.0000  193.006   19.949  ?   ?   128.703   6.7853 0.000000 6.785287 
1 1 1  -12   20   25 o   61.247   6.7242   44.167   9.2861   0.0000   0.0000   44.167   9.2861  ?   ?    61.247   6.7242 0.000000 6.724211 
1 1 1  -12   20   26 o  117.220   6.6225  160.690   17.724   0.0000   0.0000  160.690   17.724  ?   ?   117.220   6.6225 0.000000 6.622518 
1 1 1  -12   20   27 o   55.202   6.7395   36.115   8.3520   0.0000   0.0000   36.115   8.3520  ?   ?    55.202   6.7395 0.000000 6.739484 
1 1 1  -12   21    1 o   46.321   10.986   25.708   11.488   25.708   11.488   0.0000   0.0000   46.321   10.986  ?   ?  0.000000 10.98580 
1 1 1  -12   21    2 f  167.059   10.302  322.573   39.261  322.573   39.261   0.0000   0.0000  167.059   10.302  ?   ?  0.000000 10.30166 
1 1 1  -12   21    3 o  397.550   15.363  1833.83  139.752  1833.83  139.752   0.0000   0.0000  397.550   15.363  ?   ?  0.000000 15.36331 
1 1 1  -12   21    4 o  274.168   8.4355  865.362   52.956  879.774   77.323  852.632   72.674  275.781   12.261  271.596   11.700 4.184357 16.94761 
1 1 1  -12   21    5 o  531.483   13.348  3269.05  162.497  3215.51  232.934  3319.81  226.801  524.323   19.413  533.216   18.583 -8.892090 26.87314 
1 1 1  -12   21    6 o   85.897   6.4575   85.235   12.623  106.421   19.458   69.843   16.586   95.736   8.9705   77.290   9.5648 18.44523 13.11315 
1 1 1  -12   21    7 o  239.164   7.9948  658.720   43.771  667.704   64.697  651.138   59.441  240.134   11.789  237.293   10.957 2.840912 16.09396 
1 1 1  -12   21    8 o  279.781   12.776  907.705   81.727  907.705   81.727   0.0000   0.0000  279.781   12.776  ?   ?  0.000000 12.77596 
1 1 1  -12   21    9 o  293.567   8.8192  993.466   59.285  1099.86   86.794  900.409   81.171  308.087   12.314  278.598   12.743 29.48880 17.72054 
1 1 1  -12   21   10 o   34.358   9.6144   13.991   7.8691   0.0000   0.0000   13.991   7.8691  ?   ?    34.358   9.6144 0.000000 9.614394 
1 1 1  -12   21   11 o  154.377   9.5468  275.893   33.621   0.0000   0.0000  275.893   33.621  ?   ?   154.377   9.5468 0.000000 9.546767 
1 1 1  -12   21   12 o  274.411   11.952  873.669   75.007   0.0000   0.0000  873.669   75.007  ?   ?   274.411   11.952 0.000000 11.95213 
1 1 1  -12   21   13 o  261.844   11.699  795.866   70.050   0.0000   0.0000  795.866   70.050  ?   ?   261.844   11.699 0.000000 11.69947 
1 1 1  -12   21   14 o  191.810   10.452  426.807   45.785   0.0000   0.0000  426.807   45.785  ?   ?   191.810   10.452 0.000000 10.45193 
1 1 1  -12   21   15 o   82.220   7.5345   78.536   14.044   90.002   20.751   68.845   19.076   87.549   10.552   76.268   11.248 11.28148 15.42242 
1 1 1  -12   21   16 o   54.023   10.052   34.865   11.990   55.137   20.826   24.813   14.665   67.485   13.924   45.627   13.244 21.85809 19.21633 
1 1 1  -12   21   17 o  120.569   7.4323  168.363   20.443  188.227   31.806  154.382   26.685  126.752   11.057  114.890   10.239 11.86148 15.06924 
1 1 1  -12   21   18 o  200.068   8.0528  463.757   36.858  489.327   56.009  444.225   48.952  204.199   12.018  194.900   11.001 9.298492 16.29256 
1 1 1  -12   21   19 o   63.236   8.5381   47.202   12.061   52.108   20.314   44.531   14.989   65.189   14.011   60.793   11.167 4.395992 17.91635 
1 1 1  -12   21   20 o  107.446   7.5563  134.443   18.494  142.320   29.573  129.385   23.699  109.299   12.000  104.779   9.9872 4.519829 15.61204 
1 1 1  -12   21   21 o  113.999   7.8301  151.699   20.339  142.280   34.190  156.858   25.303  108.223   14.117  115.398   9.6530 -7.175018 17.10176 
1 1 1  -12   21   22 o   98.562   7.7640  113.743   17.401  134.845   28.538  101.253   21.954  105.933   11.960   92.115   10.589 13.81846 15.97428 
1 1 1  -12   21   23 o  213.068   8.3889  531.864   40.895  568.498   62.010  503.668   54.403  217.476   12.491  205.318   11.606 12.15846 17.05013 
1 1 1  -12   21   24 o   7.3080   3.6778  -8.6784   2.7950   0.0000   0.0000  -8.6784   2.7950  ?   ?    7.3080   3.6778 0.000000 3.677831 
1 1 1  -12   21   25 o   84.799   6.4308   84.173   12.408   0.0000   0.0000   84.173   12.408  ?   ?    84.799   6.4308 0.000000 6.430826 
1 1 1  -12   21   26 o   45.256   7.2986   24.570   7.3146   0.0000   0.0000   24.570   7.3146  ?   ?    45.256   7.2986 0.000000 7.298619 
1 1 1  -12   22    1 o  152.111   6.7050  266.291   23.323  267.047   34.859  265.679   31.382  151.941   10.065  151.680   9.0666 0.2613678 13.54616 
1 1 1  -12   22    2 o  270.909   8.3357  844.919   51.707  825.070   75.515  862.439   70.948  267.003   12.371  273.199   11.353 -6.196594 16.79068 
1 1 1  -12   22    3 o  110.598   9.7600  141.974   24.492  141.974   24.492   0.0000   0.0000  110.598   9.7600  ?   ?  0.000000 9.759995 
1 1 1  -12   22    4 o  293.031   12.822  994.854   85.921  994.854   85.921   0.0000   0.0000  293.031   12.822  ?   ?  0.000000 12.82156 
1 1 1  -12   22    5 o   61.440   7.0154   43.949   9.7042   39.949   14.818   46.952   12.841   57.809   11.585   63.213   9.1251 -5.404007 14.74751 
1 1 1  -12   22    6 o  167.913   7.0917  324.701   27.236  289.164   40.754  353.384   36.614  157.839   11.339  174.918   9.1629 -17.07913 14.57813 
1 1 1  -12   22    7 o  119.104   10.322  164.866   27.905  164.866   27.905   0.0000   0.0000  119.104   10.322  ?   ?  0.000000 10.32188 
1 1 1  -12   22    8 o  274.006   8.5219  865.372   53.465  899.096   78.763  836.554   72.809  278.455   12.370  268.705   11.849 9.749878 17.12904 
1 1 1  -12   22    9 o  152.766   9.3248  270.014   32.501   0.0000   0.0000  270.014   32.501  ?   ?   152.766   9.3248 0.000000 9.324834 
1 1 1  -12   22   10 o  132.018   6.7909  200.942   20.483  218.094   31.385  188.214   27.035  137.095   10.056  127.422   9.3196 9.673195 13.71064 
1 1 1  -12   22   11 o  314.995   9.2064  1145.46   66.409  1258.89   97.504  1047.33   90.697  329.103   12.949  300.045   13.218 29.05807 18.50411 
1 1 1  -12   22   12 o  133.223   9.1992  205.783   27.922   0.0000   0.0000  205.783   27.922  ?   ?   133.223   9.1992 0.000000 9.199163 
1 1 1  -12   22   13 o  110.605   9.3925  142.272   23.590   0.0000   0.0000  142.272   23.590  ?   ?   110.605   9.3925 0.000000 9.392537 
1 1 1  -12   22   14 o  201.963   10.509  473.675   48.488   0.0000   0.0000  473.675   48.488  ?   ?   201.963   10.509 0.000000 10.50887 
1 1 1  -12   22   15 o   50.430   11.253   30.684   12.680   0.0000   0.0000   30.684   12.680  ?   ?    50.430   11.253 0.000000 11.25348 
1 1 1  -12   22   16 o   71.164   8.2574   59.297   13.221   81.106   23.465   49.154   16.003   82.370   12.846   64.081   11.307 18.28951 17.11312 
1 1 1  -12   22   17 o  207.111   8.0119  496.910   37.968  544.232   58.010  461.445   50.219  215.463   11.789  198.615   11.073 16.84818 16.17424 
1 1 1  -12   22   18 o  162.963   7.6918  308.095   28.654  299.268   44.510  314.342   37.446  159.132   12.296  163.935   10.012 -4.802505 15.85681 
1 1 1  -12   22   19 o  112.893   7.5556  148.346   19.441  163.802   31.499  138.835   24.709  117.395   11.867  108.558   10.042 8.836273 15.54621 
1 1 1  -12   22   20 o   69.796   8.1523   57.397   12.799   54.686   21.078   58.981   16.108   66.420   14.268   70.213   10.315 -3.792747 17.60625 
1 1 1  -12   22   21 o   47.727   10.220   27.768   10.845   43.890   21.249   22.089   12.611   59.025   15.506   42.565   12.260 16.46092 19.76699 
1 1 1  -12   22   22 o  166.463   7.9043  324.024   30.077  316.988   47.292  328.803   38.976  162.057   12.834  166.574   10.257 -4.516052 16.42916 
1 1 1  -12   22   23 o   52.687   9.3588   33.622   10.890   47.228   19.308   27.275   13.187   61.135   14.069   46.797   12.177 14.33794 18.60711 
1 1 1  -12   22   24 o  115.539   6.6148  155.974   17.447   0.0000   0.0000  155.974   17.447  ?   ?   115.539   6.6148 0.000000 6.614770 
1 1 1  -12   22   25 o   30.705   7.9423   11.500   5.6322   0.0000   0.0000   11.500   5.6322  ?   ?    30.705   7.9423 0.000000 7.942252 
1 1 1  -12   23    1 o  268.290   8.2997  828.908   50.985  798.925   74.602  855.187   69.841  262.625   12.426  271.992   11.225 -9.367188 16.74578 
1 1 1  -12   23    2 o  269.534   8.3566  836.758   51.572  782.174   75.409  884.722   70.688  259.756   12.702  276.640   11.169 -16.88412 16.91446 
1 1 1  -12   23    3 o  150.280   6.7636  260.069   23.241  253.726   34.801  265.176   31.226  147.973   10.324  151.479   9.0332 -3.506058 13.71781 
1 1 1  -12   23    4 o  122.490   9.9988  174.131   27.833  174.131   27.833   0.0000   0.0000  122.490   9.9988  ?   ?  0.000000 9.998769 
1 1 1  -12   23    5 o  231.366   11.610  620.205   61.380  620.205   61.380   0.0000   0.0000  231.366   11.610  ?   ?  0.000000 11.60951 
1 1 1  -12   23    6 o   60.849   11.330   44.137   15.224   44.137   15.224   0.0000   0.0000   60.849   11.330  ?   ?  0.000000 11.33042 
1 1 1  -12   23    7 o  216.984   7.6092  542.374   37.791  594.182   56.563  500.599   50.791  226.537   10.924  207.935   10.691 18.60185 15.28496 
1 1 1  -12   23    8 o  223.304   10.520  577.172   53.700   0.0000   0.0000  577.172   53.700  ?   ?   223.304   10.520 0.000000 10.51958 
1 1 1  -12   23    9 o  109.909   6.6064  139.400   16.569  157.413   25.597  126.409   21.737  116.400   9.6800  104.300   9.1848 12.09925 13.34403 
1 1 1  -12   23   10 o  231.565   7.8708  618.289   41.721  688.067   62.357  561.734   56.138  243.577   11.197  220.040   11.165 23.53706 15.81283 
1 1 1  -12   23   11 o  190.021   11.292  419.675   48.969  419.675   48.969   0.0000   0.0000  190.021   11.292  ?   ?  0.000000 11.29233 
1 1 1  -12   23   12 o   65.580   7.6716   50.217   11.316   31.176   17.542   63.787   14.809   50.996   14.385   73.814   8.9331 -22.81813 16.93283 
1 1 1  -12   23   13 o  310.588   12.775  1125.31   90.764   0.0000   0.0000  1125.31   90.764  ?   ?   310.588   12.775 0.000000 12.77487 
1 1 1  -12   23   14 o  129.329   9.3922  194.564   27.656   0.0000   0.0000  194.564   27.656  ?   ?   129.329   9.3922 0.000000 9.392221 
1 1 1  -12   23   15 o   76.859   9.4762   69.473   16.343   0.0000   0.0000   69.473   16.343  ?   ?    76.859   9.4762 0.000000 9.476158 
1 1 1  -12   23   16 o   75.917   7.8066   67.331   13.393  110.359   23.897   47.627   16.171   96.690   10.975   62.892   11.645 33.79774 16.00173 
1 1 1  -12   23   17 o  143.994   7.4875  240.564   24.631  246.536   39.873  236.880   31.322  144.374   12.160  142.316   9.6577 2.057404 15.52887 
1 1 1  -12   23   18 o   28.978   9.4857   9.4401   7.2611   14.008   13.772   7.6816   8.5453   36.684   13.038   28.153   10.237 8.530972 16.57634 
1 1 1  -12   23   19 o   52.837   8.7233   33.356   10.198   25.534   18.998   36.523   12.087   46.652   15.347   55.051   9.9433 -8.398743 18.28692 
1 1 1  -12   23   20 o   12.346   5.9079  -6.5694   4.7459   3.3299   11.703  -8.5180   5.1920   27.771   11.425   12.333   5.9712 15.43835 12.89116 
1 1 1  -12   23   21 o  105.676   7.6506  130.789   18.409  115.398   32.164  138.287   22.449   96.339   15.056  108.197   9.1360 -11.85809 17.61097 
1 1 1  -12   23   22 o   75.878   7.8267   67.965   13.419   51.654   24.353   75.077   16.081   63.218   16.596   79.437   8.9883 -16.21851 18.87382 
1 1 1  -12   23   23 o   48.011   8.9960   28.009   9.5375   35.549   18.342   25.214   11.166   52.786   14.644   45.071   10.922 7.715004 18.26868 
1 1 1  -12   23   24 o  163.566   5.9954  311.561   22.443  348.508   46.028  300.038   25.706  169.159   11.946  160.041   7.0236 9.118118 13.85800 
1 1 1  -12   24    1 o  138.577   6.6639  221.208   21.108  211.298   31.883  228.941   28.164  134.944   10.386  140.733   8.7732 -5.788483 13.59559 
1 1 1  -12   24    2 o  273.956   8.3932  864.794   52.650  839.836   77.193  886.503   71.994  269.098   12.548  276.775   11.371 -7.676544 16.93360 
1 1 1  -12   24    3 o  212.883   7.4918  521.946   36.505  506.231   54.053  535.124   49.498  209.008   11.324  215.149   10.064 -6.140656 15.14930 
1 1 1  -12   24    4 o  486.653   12.435  2743.57  138.613  2659.44  199.267  2822.45  192.943  476.216   18.287  491.273   17.158 -15.05750 25.07624 
1 1 1  -12   24    5 o  153.566   10.379  273.458   36.324  273.458   36.324   0.0000   0.0000  153.566   10.379  ?   ?  0.000000 10.37916 
1 1 1  -12   24    6 o  215.931   11.440  540.747   56.429  540.747   56.429   0.0000   0.0000  215.931   11.440  ?   ?  0.000000 11.44037 
1 1 1  -12   24    8 o  192.604   7.4050  427.610   32.635  405.370   49.310  444.944   43.532  186.756   11.575  196.081   9.7147 -9.325928 15.11114 
1 1 1  -12   24    9 o  145.898   6.7938  245.434   22.661  280.445   34.898  219.910   29.797  155.501   9.8400  137.685   9.4985 17.81572 13.67655 
1 1 1  -12   24   10 o   92.168   6.6471   98.241   13.950  115.862   22.227   86.788   17.919   99.652   9.8589   86.224   9.2078 13.42783 13.49005 
1 1 1  -12   24   11 o   22.836   8.9025   3.6634   6.7198  -4.7888   10.396   9.7303   8.8073   22.086   9.9065   30.383   10.452 -8.296692 14.40088 
1 1 1  -12   24   12 o  209.215   7.7714  505.525   37.208  472.277   56.126  531.594   49.698  201.081   12.234  213.983   10.160 -12.90234 15.90247 
1 1 1  -12   24   13 o  112.141   7.1905  145.583   18.388  157.673   30.462  138.654   23.063  115.835   11.629  109.058   9.3140 6.777580 14.89897 
1 1 1  -12   24   14 o  191.395   10.111  426.643   44.207   0.0000   0.0000  426.643   44.207  ?   ?   191.395   10.111 0.000000 10.11133 
1 1 1  -12   24   15 f   61.965   9.7562   45.674   13.401   0.0000   0.0000   45.674   13.401  ?   ?    61.965   9.7562 0.000000 9.756164 
1 1 1  -12   24   16 o   44.831   10.855   24.431   11.035   0.0000   0.0000   24.431   11.035  ?   ?    44.831   10.855 0.000000 10.85461 
1 1 1  -12   24   17 o   68.313   8.0368   54.893   12.346   79.766   23.041   44.876   14.622   81.221   12.797   61.007   10.853 20.21428 16.77957 
1 1 1  -12   24   18 o   64.470   7.7614   48.954   11.240   55.981   19.859   45.642   13.635   67.485   13.310   61.680   9.9837 5.804611 16.63801 
1 1 1  -12   24   19 o   23.423   8.8761   4.6537   6.5496   7.0805   14.691   4.0517   7.3170   32.611   13.022   23.712   9.2764 8.899771 15.98823 
1 1 1  -12   24   20 o   25.024   8.9730   6.2908   6.5377   0.0026   13.301   8.2938   7.5070   27.442   11.780   27.829   9.6463 -0.3874550 15.22544 
1 1 1  -12   24   21 o   83.052   7.5097   81.114   14.144   70.263   24.667   86.428   17.263   74.550   14.954   85.308   8.9612 -10.75742 17.43335 
1 1 1  -12   24   22 o  114.079   7.5155  152.837   19.545  174.436   34.217  142.376   23.812  119.372   12.698  109.261   9.6045 10.11102 15.92143 
1 1 1  -12   24   23 o  153.849   7.5951  278.263   26.704  303.120   43.795  263.551   33.693  157.538   12.222  148.389   9.9623 9.148895 15.76806 
1 1 1  -12   24   24 o   39.373   14.233   17.232   16.489   17.232   16.489   0.0000   0.0000   39.373   14.233  ?   ?  0.000000 14.23317 
1 1 1  -12   25    1 o  267.704   8.2973  825.958   50.859  794.137   74.615  853.571   69.507  261.589   12.478  271.545   11.190 -9.956390 16.76068 
1 1 1  -12   25    2 o   35.943   8.9407   15.473   7.3366   23.331   11.739   10.437   9.3982   44.112   11.494   31.468   10.798 12.64441 15.77064 
1 1 1  -12   25    3 o  110.446   6.5653  140.721   16.548  136.409   25.275  143.956   21.892  108.219   10.312  111.455   8.6355 -3.236145 13.45052 
1 1 1  -12   25    4 f  320.217   13.527  1192.60   99.079  1192.60   99.079   0.0000   0.0000  320.217   13.527  ?   ?  0.000000 13.52743 
1 1 1  -12   25    5 o   49.229   7.5885   28.540   8.2892   34.536   12.945   24.372   10.792   53.710   10.887   45.033   10.626 8.677197 15.21311 
1 1 1  -12   25    7 o  272.658   12.702  865.122   79.177  865.122   79.177   0.0000   0.0000  272.658   12.702  ?   ?  0.000000 12.70220 
1 1 1  -12   25    8 o  111.462   10.513  144.982   26.544  144.982   26.544   0.0000   0.0000  111.462   10.513  ?   ?  0.000000 10.51255 
1 1 1  -12   25    9 o  141.618   6.8268  231.374   22.098  244.759   34.114  221.698   29.006  145.079   10.325  138.250   9.2047 6.829300 13.83216 
1 1 1  -12   25   10 o  239.757   12.222  670.296   66.954  670.296   66.954   0.0000   0.0000  239.757   12.222  ?   ?  0.000000 12.22196 
1 1 1  -12   25   11 o  221.622   7.8735  567.473   39.938  560.278   60.032  573.186   53.495  219.069   11.999  222.044   10.539 -2.975449 15.97075 
1 1 1  -12   25   12 o   77.588   7.6123   70.139   13.366   77.856   22.157   65.725   16.757   80.796   12.355   74.621   10.051 6.174919 15.92682 
1 1 1  -12   25   13 o  150.624   7.3090  262.573   25.162  271.416   39.920  256.743   32.412  152.074   11.537  148.428   9.5766 3.646439 14.99369 
1 1 1  -12   25   14 o   33.904   11.372   12.687   10.419   0.0000   0.0000   12.687   10.419  ?   ?    33.904   11.372 0.000000 11.37191 
1 1 1  -12   25   15 o   31.087   10.811   10.213   9.4321   0.0000   0.0000   10.213   9.4321  ?   ?    31.087   10.811 0.000000 10.81050 
1 1 1  -12   25   16 f  125.609   9.1838  184.884   26.262   0.0000   0.0000  184.884   26.262  ?   ?   125.609   9.1838 0.000000 9.183762 
1 1 1  -12   25   18 o   63.272   7.9540   47.330   11.283   21.118   20.145   59.311   13.619   44.084   15.758   70.780   8.5678 -26.69554 17.93639 
1 1 1  -12   25   19 o   33.482   9.6049   13.514   7.7556   26.424   15.917   9.4950   8.8812   46.342   13.890   29.903   10.484 16.43924 17.40228 
1 1 1  -12   25   20 o   29.139   9.0459   9.9768   6.6734 -15.4889   14.544   16.768   7.5107   22.623   10.686   37.051   8.9450 -14.42849 13.93549 
1 1 1  -12   25   21 o   78.523   7.4436   72.697   13.239   84.822   23.379   66.972   16.063   82.846   12.716   74.650   9.6091 8.195656 15.93799 
1 1 1  -12   25   22 o  126.729   7.5623  188.953   21.870  178.296   38.276  194.118   26.648  119.271   14.283  127.694   9.1641 -8.423309 16.96985 
1 1 1  -12   25   23 o   80.073   14.477   82.011   25.596   82.011   25.596   0.0000   0.0000   80.073   14.477  ?   ?  0.000000 14.47690 
1 1 1  -12   25   24 o   34.389   13.353   10.608   15.072   10.608   15.072   0.0000   0.0000   34.389   13.353  ?   ?  0.000000 13.35331 
1 1 1  -12   26    1 o  189.637   7.1401  414.295   30.985  445.229   46.488  389.568   41.563  196.061   10.380  183.447   9.9202 12.61490 14.35804 
1 1 1  -12   26    2 o   55.787   7.4999   36.456   9.3486   35.919   14.897   36.804   12.007   54.624   12.204   55.672   9.7643 -1.047161 15.62958 
1 1 1  -12   26    3 o  189.751   10.778  417.656   46.690  417.656   46.690   0.0000   0.0000  189.751   10.778  ?   ?  0.000000 10.77784 
1 1 1  -12   26    4 o   65.562   6.9776   50.012   10.326   34.775   15.990   60.912   13.525   53.664   13.112   72.231   8.3194 -18.56757 15.52823 
1 1 1  -12   26    5 o  142.467   8.9694  235.111   29.145   0.0000   0.0000  235.111   29.145  ?   ?   142.467   8.9694 0.000000 8.969441 
1 1 1  -12   26    6 o  164.951   7.0195  313.762   26.483  284.218   40.197  336.420   35.203  156.214   11.301  170.484   9.0396 -14.27060 14.47162 
1 1 1  -12   26    7 o   95.728   10.541  107.327   22.751  107.327   22.751   0.0000   0.0000   95.728   10.541  ?   ?  0.000000 10.54148 
1 1 1  -12   26    8 o   82.943   10.861   81.068   20.155   81.068   20.155   0.0000   0.0000   82.943   10.861  ?   ?  0.000000 10.86058 
1 1 1  -12   26    9 o   79.131   10.899   73.992   19.247   73.992   19.247   0.0000   0.0000   79.131   10.899  ?   ?  0.000000 10.89942 
1 1 1  -12   26   10 o  253.461   8.4420  743.293   48.984  636.879   73.149  829.808   65.955  232.776   13.769  267.042   10.796 -34.26674 17.49720 
1 1 1  -12   26   11 o   28.751   10.033   8.5740   8.1274   4.4326   13.786   10.780   10.062   30.631   12.477   32.085   11.165 -1.454296 16.74333 
1 1 1  -12   26   12 o  175.988   7.4023  358.497   29.797  351.627   46.247  363.374   38.962  173.025   11.729  176.582   9.6617 -3.557617 15.19588 
1 1 1  -12   26   13 o   87.355   7.3219   88.857   14.528   72.933   24.137   97.902   18.192   77.382   14.127   91.422   8.7883 -14.04008 16.63746 
1 1 1  -12   26   14 o  126.948   7.1349  187.085   20.680  237.520   33.829  156.991   26.132  142.117   10.457  115.539   9.9633 26.57783 14.44340 
1 1 1  -12   26   15 o   79.574   9.1562   74.783   16.399   0.0000   0.0000   74.783   16.399  ?   ?    79.574   9.1562 0.000000 9.156186 
1 1 1  -12   26   16 o   40.073   11.285   19.501   10.805   0.0000   0.0000   19.501   10.805  ?   ?    40.073   11.285 0.000000 11.28467 
1 1 1  -12   26   17 o   66.398   9.5255   52.717   14.085   0.0000   0.0000   52.717   14.085  ?   ?    66.398   9.5255 0.000000 9.525528 
1 1 1  -12   26   18 o  180.962   7.6661  382.489   31.730  403.861   51.179  369.145   40.441  183.351   12.246  176.604   10.030 6.746857 15.82960 
1 1 1  -12   26   19 o   8.6068   4.3317 -12.0345   3.8804  -4.1962   11.233 -13.0966   4.1350   23.102   10.335   8.8103   4.4389 14.29160 11.24791 
1 1 1  -12   26   20 o   96.813   13.440  116.215   29.026  116.215   29.026   0.0000   0.0000   96.813   13.440  ?   ?  0.000000 13.44039 
1 1 1  -12   26   21 o   36.936   9.2171   16.790   7.7789 -12.4755   15.435   26.754   9.0064   24.361   11.346   46.912   8.6947 -22.55066 14.29418 
1 1 1  -12   26   22 o   70.713   16.347   66.058   25.969   66.058   25.969   0.0000   0.0000   70.713   16.347  ?   ?  0.000000 16.34659 
1 1 1  -12   26   23 o   64.286   15.368   54.289   22.340   54.289   22.340   0.0000   0.0000   64.286   15.368  ?   ?  0.000000 15.36782 
1 1 1  -12   27    1 o  139.696   6.6892  225.001   21.360  204.407   32.239  241.113   28.516  132.509   10.704  144.345   8.6575 -11.83582 13.76693 
1 1 1  -12   27    2 o  107.828   10.317  135.644   25.192  135.644   25.192   0.0000   0.0000  107.828   10.317  ?   ?  0.000000 10.31710 
1 1 1  -12   27    3 o   47.861   7.8178   27.070   8.2818   13.861   12.453   37.545   11.090   36.152   12.429   56.372   8.8743 -20.22047 15.27192 
1 1 1  -12   27    4 o   69.343   9.0437   56.433   14.034   0.0000   0.0000   56.433   14.034  ?   ?    69.343   9.0437 0.000000 9.043750 
1 1 1  -12   27    5 o  145.000   6.7717  242.535   22.447  245.926   34.068  239.933   29.841  145.415   10.286  143.852   9.0956 1.563370 13.73064 
1 1 1  -12   27    6 o   89.392   6.6038   92.484   13.437   95.663   20.963   90.266   17.508   90.315   10.309   87.977   8.7987 2.338684 13.55342 
1 1 1  -12   27    7 o  134.604   6.7345  209.201   20.715  207.139   32.029  210.683   27.160  133.229   10.573  134.728   8.8425 -1.499161 13.78356 
1 1 1  -12   27    8 o   70.687   11.301   59.499   17.696   59.499   17.696   0.0000   0.0000   70.687   11.301  ?   ?  0.000000 11.30107 
1 1 1  -12   27    9 o  229.969   12.078  619.087   63.450  619.087   63.450   0.0000   0.0000  229.969   12.078  ?   ?  0.000000 12.07785 
1 1 1  -12   27   10 o  101.744   11.466  122.309   26.279  122.309   26.279   0.0000   0.0000  101.744   11.466  ?   ?  0.000000 11.46640 
1 1 1  -12   27   11 f  184.733   7.5128  395.327   31.749  391.446   48.895  398.157   41.748  182.441   11.753  184.683   9.8969 -2.241562 15.36525 
1 1 1  -12   27   12 o  104.807   7.1022  127.623   16.963  123.058   27.642  130.382   21.485  101.617   12.104  105.524   8.9662 -3.906883 15.06297 
1 1 1  -12   27   13 o  158.465   7.2171  291.429   26.149  310.312   41.422  278.918   33.716  162.141   11.213  154.294   9.5793 7.847397 14.74781 
1 1 1  -12   27   14 o  110.066   7.1482  141.013   17.939  162.857   29.880  128.703   22.431  117.053   11.274  104.523   9.4638 12.53046 14.71994 
1 1 1  -12   27   15 o  175.079   7.5070  356.907   30.060  347.983   47.714  362.780   38.708  170.672   12.277  175.632   9.6510 -4.959503 15.61627 
1 1 1  -12   27   16 o   47.960   10.496   28.155   11.219   0.0000   0.0000   28.155   11.219  ?   ?    47.960   10.496 0.000000 10.49596 
1 1 1  -12   27   17 o  135.745   9.1531  217.461   28.317   0.0000   0.0000  217.461   28.317  ?   ?   135.745   9.1531 0.000000 9.153146 
1 1 1  -12   27   18 o   37.657   9.4761   17.382   8.1726  -8.2501   17.019   25.064   9.3171   27.461   12.462   45.335   9.2777 -17.87457 15.53669 
1 1 1  -12   27   19 o  119.116   8.9946  168.391   24.380   0.0000   0.0000  168.391   24.380  ?   ?   119.116   8.9946 0.000000 8.994629 
1 1 1  -12   27   20 o   25.745   9.1328   6.9315   6.7548   0.3604   15.086   8.5794   7.5545   29.024   12.503   27.994   9.6780 1.030237 15.81124 
1 1 1  -12   27   21 o   54.648   15.094   38.915   19.534   38.915   19.534   0.0000   0.0000   54.648   15.094  ?   ?  0.000000 15.09436 
1 1 1  -12   27   22 o   31.233   13.427   1.3848   17.331   1.3848   17.331   0.0000   0.0000   31.233   13.427  ?   ?  0.000000 13.42750 
1 1 1  -12   28    2 o  180.013   9.5570  375.619   39.297   0.0000   0.0000  375.619   39.297  ?   ?   180.013   9.5570 0.000000 9.556973 
1 1 1  -12   28    3 o  266.225   11.357  823.990   69.152   0.0000   0.0000  823.990   69.152  ?   ?   266.225   11.357 0.000000 11.35673 
1 1 1  -12   28    4 o  216.229   11.363  544.536   56.128  544.536   56.128   0.0000   0.0000  216.229   11.363  ?   ?  0.000000 11.36296 
1 1 1  -12   28    5 o  309.552   9.0409  1109.20   64.088  1127.95   94.195  1093.04   87.449  310.419   13.267  305.928   12.495 4.490570 18.22518 
1 1 1  -12   28    6 o   29.180   8.8383   9.9089   6.4202   9.8543   10.260   9.9440   8.2309   31.455   11.245   30.177   10.108 1.278234 15.12011 
1 1 1  -12   28    7 o   50.322   9.4894   30.297   10.546   15.561   14.235   48.225   15.701   38.271   13.282   63.457   11.202 -25.18666 17.37541 
1 1 1  -12   28    8 o  112.872   6.9157  147.561   17.809  160.045   27.068  138.033   23.648  116.879   10.205  108.624   9.5950 8.254814 14.00704 
1 1 1  -12   28    9 o  140.368   12.303  232.843   39.190  232.843   39.190   0.0000   0.0000  140.368   12.303  ?   ?  0.000000 12.30320 
1 1 1  -12   28   10 o  128.623   11.266  195.237   32.885  195.237   32.885   0.0000   0.0000  128.623   11.266  ?   ?  0.000000 11.26628 
1 1 1  -12   28   11 o   90.355   12.447   98.031   25.098   98.031   25.098   0.0000   0.0000   90.355   12.447  ?   ?  0.000000 12.44701 
1 1 1  -12   28   12 o  103.215   7.2102  124.044   16.953   97.456   26.805  141.768   21.886   89.617   13.463  109.987   8.7523 -20.36952 16.05806 
1 1 1  -12   28   13 o  123.742   7.0609  178.142   19.946  178.708   32.095  177.786   25.460  122.440   11.572  123.024   9.0919 -0.5840530 14.71625 
1 1 1  -12   28   14 o  151.068   7.2369  265.730   24.989  288.955   40.444  251.387   31.782  155.786   11.404  146.083   9.5426 9.701935 14.86956 
1 1 1  -12   28   15 o   96.299   7.2309  108.465   15.846  138.955   27.600   93.473   19.354  107.600   11.360   88.637   9.6821 18.96278 14.92659 
1 1 1  -12   28   16 o   82.947   9.1816   81.848   17.167   0.0000   0.0000   81.848   17.167  ?   ?    82.947   9.1816 0.000000 9.181618 
1 1 1  -12   28   17 f   42.198   10.747   22.025   10.423   0.0000   0.0000   22.025   10.423  ?   ?    42.198   10.747 0.000000 10.74726 
1 1 1  -12   28   18 o   99.902   7.2691  117.285   16.534  114.197   29.132  118.753   20.081   95.703   13.666   99.941   8.8565 -4.237534 16.28499 
1 1 1  -12   28   19 o   59.601   8.0384   42.499   10.703   24.583   19.954   49.737   12.682   45.277   15.725   64.293   8.8383 -19.01583 18.03845 
1 1 1  -12   28   20 o  120.661   13.098  181.156   35.650  181.156   35.650   0.0000   0.0000  120.661   13.098  ?   ?  0.000000 13.09830 
1 1 1  -12   29    1 o  188.846   9.7513  413.969   42.072   0.0000   0.0000  413.969   42.072  ?   ?   188.846   9.7513 0.000000 9.751287 
1 1 1  -12   29    2 o  211.273   10.181  518.717   49.166   0.0000   0.0000  518.717   49.166  ?   ?   211.273   10.181 0.000000 10.18124 
1 1 1  -12   29    3 o  222.075   10.415  573.675   52.876   0.0000   0.0000  573.675   52.876  ?   ?   222.075   10.415 0.000000 10.41526 
1 1 1  -12   29    4 o  126.845   6.7146  185.970   19.455  170.005   29.675  198.004   25.765  120.436   10.865  130.545   8.6584 -10.10922 13.89307 
1 1 1  -12   29    5 o   38.431   8.6707   17.769   7.4567   26.470   11.368   11.199   9.8785   46.775   10.818   32.331   11.071 14.44395 15.47875 
1 1 1  -12   29    6 o  121.231   6.9492  170.192   19.232  151.511   28.554  185.702   26.019  113.437   11.123  126.218   9.0523 -12.78155 14.34104 
1 1 1  -12   29    7 o  176.902   7.5087  362.564   30.382  265.212   45.325  441.995   40.941  149.448   13.371  194.851   9.1914 -45.40312 16.22514 
1 1 1  -12   29    8 o  112.301   7.3320  146.529   18.772  184.048   31.254  125.355   23.480  124.929   11.026  103.200   10.052 21.72927 14.92031 
1 1 1  -12   29    9 f   51.662   10.683   32.366   12.234   40.796   22.954   29.022   14.458   57.400   16.542   48.669   12.793 8.731487 20.91166 
1 1 1  -12   29   10 f  122.014   11.339  176.645   31.353  176.645   31.353   0.0000   0.0000  122.014   11.339  ?   ?  0.000000 11.33895 
1 1 1  -12   29   11 o  166.427   11.477  328.557   43.518  328.557   43.518   0.0000   0.0000  166.427   11.477  ?   ?  0.000000 11.47670 
1 1 1  -12   29   12 o  121.396   7.1342  171.668   19.767  189.289   31.318  160.001   25.484  126.174   10.935  116.412   9.6354 9.761566 14.57463 
1 1 1  -12   29   13 o   47.670   9.1413   27.488   9.6263   36.337   16.712   23.095   11.776   53.931   13.539   43.330   11.618 10.60102 17.84076 
1 1 1  -12   29   14 o   89.401   7.1922   93.608   14.616  110.904   24.554   84.116   18.190   95.920   11.388   84.003   9.6188 11.91659 14.90692 
1 1 1  -12   29   15 o   91.647   7.2460   98.517   15.100  104.701   25.919   95.341   18.578   92.494   12.547   89.535   9.1809 2.958862 15.54738 
1 1 1  -12   29   16 o   67.094   7.6562   53.331   11.566   51.273   20.505   54.291   14.006   63.412   14.431   67.185   9.3464 -3.773617 17.19343 
1 1 1  -12   29   17 o  106.445   8.9928  134.891   21.739   0.0000   0.0000  134.891   21.739  ?   ?   106.445   8.9928 0.000000 8.992828 
1 1 1  -12   29   18 o   27.760   9.5611   8.4862   7.3704   26.242   16.424   4.0086   8.2475   45.673   14.193   24.491   9.7643 21.18201 17.22751 
1 1 1  -12   29   19 o   80.953   14.318   83.797   25.599   83.797   25.599   0.0000   0.0000   80.953   14.318  ?   ?  0.000000 14.31790 
1 1 1  -12   29   20 o   61.646   15.444   50.208   21.778   50.208   21.778   0.0000   0.0000   61.646   15.444  ?   ?  0.000000 15.44391 
1 1 1  -12   30    1 o   37.068   10.796   16.300   9.7301   0.0000   0.0000   16.300   9.7301  ?   ?    37.068   10.796 0.000000 10.79620 
1 1 1  -12   30    2 o   83.139   6.7758   80.241   12.802   78.600   19.421   81.502   17.025   81.527   10.645   83.388   9.0510 -1.861382 13.97298 
1 1 1  -12   30    3 o   24.570   9.7955   3.6145   8.3000   0.0000   0.0000   3.6145   8.3000  ?   ?    24.570   9.7955 0.000000 9.795514 
1 1 1  -12   30    4 o   93.571   8.9085  102.476   18.879   0.0000   0.0000  102.476   18.879  ?   ?    93.571   8.9085 0.000000 8.908543 
1 1 1  -12   30    5 o  221.213   7.8814  567.440   39.904  495.360   59.112  627.791   54.089  204.798   12.652  231.804   10.204 -27.00630 16.25418 
1 1 1  -12   30    6 o   73.488   7.6121   63.203   12.638   47.374   18.145   78.119   17.614   62.220   13.134   81.330   9.6341 -19.11090 16.28880 
1 1 1  -12   30    7 o   57.905   9.6494   40.133   12.358   31.261   20.143   45.488   15.650   50.847   15.704   61.251   11.570 -10.40351 19.50602 
1 1 1  -12   30    8 o   79.751   8.1162   74.656   14.632   84.719   24.416   69.016   18.277   83.532   13.187   75.955   10.801 7.576805 17.04590 
1 1 1  -12   30    9 o  218.700   7.9987  557.070   40.035  555.307   61.655  558.355   52.642  215.903   12.510  217.667   10.581 -1.763687 16.38534 
1 1 1  -12   30   10 o  115.737   7.2322  156.144   19.093  128.616   29.823  175.261   24.853  103.088   12.901  122.121   8.9394 -19.03316 15.69589 
1 1 1  -12   30   11 o  120.511   11.359  173.659   31.010  173.659   31.010   0.0000   0.0000  120.511   11.359  ?   ?  0.000000 11.35889 
1 1 1  -12   30   12 f  113.230   11.750  154.368   30.058  154.368   30.058   0.0000   0.0000  113.230   11.750  ?   ?  0.000000 11.75036 
1 1 1  -12   30   13 o   75.677   7.6642   67.515   13.113   54.481   21.530   75.202   16.534   65.576   14.687   79.430   9.2530 -13.85425 17.35906 
1 1 1  -12   30   14 o   27.571   9.5926   8.1716   7.4271   23.702   13.604   1.5764   8.8649   43.720   12.775   23.503   9.8296 20.21654 16.11866 
1 1 1  -12   30   15 o   71.011   7.6853   59.732   12.312   64.596   21.927   57.493   14.878   71.497   13.879   69.012   9.6692 2.485207 16.91473 
1 1 1  -12   30   16 o  159.094   7.4114  297.307   26.956  305.192   43.662  292.450   34.267  158.042   12.144  156.517   9.5963 1.525040 15.47814 
1 1 1  -12   30   17 o  114.043   9.0344  155.290   23.426   0.0000   0.0000  155.290   23.426  ?   ?   114.043   9.0344 0.000000 9.034429 
1 1 1  -12   30   19 o   44.902   15.083   25.153   18.327   25.153   18.327   0.0000   0.0000   44.902   15.083  ?   ?  0.000000 15.08288 
1 1 1  -12   31    1 o  125.564   6.7076  182.532   19.238  174.867   28.983  188.568   25.721  122.021   10.462  127.160   8.8791 -5.139221 13.72199 
1 1 1  -12   31    2 o  189.552   7.3427  416.226   31.847  371.061   47.554  452.954   42.883  177.486   11.754  197.054   9.5211 -19.56813 15.12624 
1 1 1  -12   31    3 o   87.947   6.8634   89.946   13.728   74.090   21.212  101.372   18.008   78.495   12.183   93.052   8.5368 -14.55661 14.87616 
1 1 1  -12   31    4 o  124.638   9.5598  182.247   27.106   0.0000   0.0000  182.247   27.106  ?   ?   124.638   9.5598 0.000000 9.559807 
1 1 1  -12   31    5 o   56.130   12.242   38.593   15.307   0.0000   0.0000   38.593   15.307  ?   ?    56.130   12.242 0.000000 12.24153 
1 1 1  -12   31    6 o   72.341   8.1020   61.581   13.206   65.379   19.996   58.643   17.586   73.401   12.319   69.705   11.399 3.696182 16.78422 
1 1 1  -12   31    7 o   81.542   7.9545   78.060   14.681   62.797   23.359   88.024   18.874   71.003   14.830   86.159   9.7254 -15.15563 17.73454 
1 1 1  -12   31    8 o  129.310   7.2518  194.834   21.411  207.437   33.736  186.334   27.706  131.962   11.259  125.646   9.6938 6.315887 14.85738 
1 1 1  -12   31    9 o  143.262   7.4147  239.408   24.269  256.621   39.443  228.922   30.786  146.407   11.853  139.220   9.7068 7.186188 15.32061 
1 1 1  -12   31   10 o   87.796   7.5547   90.473   15.057  102.564   24.644   83.270   19.021   91.993   11.970   83.413   10.156 8.579941 15.69769 
1 1 1  -12   31   11 o   73.139   7.6974   63.111   12.713   58.843   20.084   65.964   16.421   68.774   13.219   74.123   9.9119 -5.349297 16.52245 
1 1 1  -12   31   12 o  139.599   11.805  235.484   37.424  235.484   37.424   0.0000   0.0000  139.599   11.805  ?   ?  0.000000 11.80466 
1 1 1  -12   31   13 o   90.540   12.418  100.851   25.096  100.851   25.096   0.0000   0.0000   90.540   12.418  ?   ?  0.000000 12.41769 
1 1 1  -12   31   14 o   74.356   13.747   69.880   22.571   69.880   22.571   0.0000   0.0000   74.356   13.747  ?   ?  0.000000 13.74748 
1 1 1  -12   31   15 o  100.041   7.2522  117.887   16.519  134.849   28.699  109.483   20.201  104.594   12.198   95.548   9.3420 9.045853 15.36427 
1 1 1  -12   31   16 o   46.138   8.9587   26.066   9.1339   25.805   17.328   26.167   10.748   45.352   14.640   45.811   10.465 -0.4592247 17.99516 
1 1 1  -12   32    1 o   77.482   7.0004   70.048   12.300   49.876   18.658   85.556   16.359   63.754   13.201   85.372   8.4701 -21.61798 15.68445 
1 1 1  -12   32    2 o   23.353   8.9631   4.3307   6.7333   1.7058   10.738   6.0314   8.6435   25.859   10.817   26.786   10.186 -0.9271450 14.85796 
1 1 1  -12   32    3 o  130.128   6.9116  196.712   20.544  181.526   30.651  209.099   27.683  123.755   10.916  133.534   9.0974 -9.779266 14.20971 
1 1 1  -12   32    4 o  124.189   6.9221  179.317   19.629  152.132   29.520  200.863   26.281  112.902   11.569  130.904   8.8090 -18.00195 14.54089 
1 1 1  -12   32    5 o  120.654   9.1848  171.319   25.213   0.0000   0.0000  171.319   25.213  ?   ?   120.654   9.1848 0.000000 9.184756 
1 1 1  -12   32    6 o   31.081   11.272   9.6702   10.352   0.0000   0.0000   9.6702   10.352  ?   ?    31.081   11.272 0.000000 11.27167 
1 1 1  -12   32    7 o  121.159   7.1083  171.232   19.657  159.784   31.560  178.487   25.125  115.128   12.141  123.087   8.9656 -7.958496 15.09227 
1 1 1  -12   32    8 o   75.730   7.9818   67.699   13.649   71.735   23.698   65.696   16.696   75.811   14.156   73.951   10.113 1.859543 17.39778 
1 1 1  -12   32    9 o   98.471   7.4122  113.711   16.609  124.263   28.299  108.166   20.515  100.969   12.492   95.333   9.5138 5.635414 15.70247 
1 1 1  -12   32   10 o   47.822   9.7161   27.967   10.288   19.318   19.754   31.187   12.051   42.418   15.542   50.277   10.780 -7.858406 18.91446 
1 1 1  -12   32   11 o  163.426   7.3643  312.918   27.519  313.531   43.472  312.509   35.548  160.844   11.874  162.095   9.6096 -1.250946 15.27502 
1 1 1  -12   32   12 o  111.595   11.999  152.342   30.216  152.342   30.216   0.0000   0.0000  111.595   11.999  ?   ?  0.000000 11.99946 
1 1 1  -12   32   13 o   57.205   14.308   42.259   18.714   42.259   18.714   0.0000   0.0000   57.205   14.308  ?   ?  0.000000 14.30813 
1 1 1  -12   32   14 o   41.103   9.3094   20.865   8.5677   19.860   15.701   21.292   10.224   40.819   13.958   41.279   10.713 -0.4601440 17.59534 
1 1 1  -12   32   15 o   35.162   10.043   15.238   8.4977   0.4290   16.267   20.796   9.9656   29.930   12.939   40.788   10.572 -10.85752 16.70874 
1 1 1  -12   32   16 o  101.742   13.369  130.638   30.428  130.638   30.428   0.0000   0.0000  101.742   13.369  ?   ?  0.000000 13.36894 
1 1 1  -12   32   17 o   57.828   14.717   44.244   19.557   44.244   19.557   0.0000   0.0000   57.828   14.717  ?   ?  0.000000 14.71746 
1 1 1  -12   33    1 o  141.438   10.541  236.797   33.934  236.797   33.934   0.0000   0.0000  141.438   10.541  ?   ?  0.000000 10.54145 
1 1 1  -12   33    2 f   30.055   9.9633   10.158   8.0016   9.7268   11.041   10.635   11.612   31.622   11.614   32.709   11.927 -1.087025 16.64764 
1 1 1  -12   33    3 o   68.817   7.4855   55.729   11.619   62.061   17.104   50.304   15.833   71.753   10.727   64.336   11.139 7.417465 15.46395 
1 1 1  -12   33    4 o   48.667   9.5815   28.762   10.309   18.096   16.726   35.297   13.091   40.642   14.376   53.665   11.011 -13.02308 18.10790 
1 1 1  -12   33    5 o   81.869   7.2770   78.632   13.515   99.513   21.123   64.159   17.586   91.217   10.280   72.824   10.866 18.39266 14.95851 
1 1 1  -12   33    6 o  168.852   9.7359  337.634   37.526   0.0000   0.0000  337.634   37.526  ?   ?   168.852   9.7359 0.000000 9.735868 
1 1 1  -12   33    7 o  169.530   9.8129  341.032   37.974   0.0000   0.0000  341.032   37.974  ?   ?   169.530   9.8129 0.000000 9.812854 
1 1 1  -12   33    8 o  131.052   7.1481  200.996   21.394  248.357   34.177  170.482   27.433  144.112   10.415  119.422   10.116 24.69016 14.51916 
1 1 1  -12   33    9 o   25.095   9.7042   5.0743   7.9349 -25.3174   18.705   11.743   8.7624   24.078   11.576   31.821   10.421 -7.742483 15.57569 
1 1 1  -12   33   10 o   67.340   8.2488   54.126   12.468   67.144   22.649   48.466   14.935   72.678   14.103   62.811   10.759 9.866676 17.73858 
1 1 1  -12   33   11 f  133.280   7.0851  208.567   21.570  242.008   34.481  187.067   27.648  141.500   10.709  124.891   9.7335 16.60912 14.47168 
1 1 1  -12   33   12 o   73.138   7.6244   63.550   12.596   52.256   21.240   69.678   15.644   63.303   14.887   76.051   9.1572 -12.74786 17.47826 
1 1 1  -12   33   13 o   46.988   14.936   28.146   18.087   28.146   18.087   0.0000   0.0000   46.988   14.936  ?   ?  0.000000 14.93555 
1 1 1  -12   33   14 o   39.911   13.845   18.854   15.465   18.854   15.465   0.0000   0.0000   39.911   13.845  ?   ?  0.000000 13.84481 
1 1 1  -12   33   15 o   63.289   14.986   52.960   21.404   52.960   21.404   0.0000   0.0000   63.289   14.986  ?   ?  0.000000 14.98554 
1 1 1  -12   33   16 o   52.005   15.717   36.269   20.319   36.269   20.319   0.0000   0.0000   52.005   15.717  ?   ?  0.000000 15.71735 
1 1 1  -12   34    1 o   56.210   11.586   38.926   14.433   38.926   14.433   0.0000   0.0000   56.210   11.586  ?   ?  0.000000 11.58634 
1 1 1  -12   34    2 o   62.255   11.781   47.686   16.197   47.686   16.197   0.0000   0.0000   62.255   11.781  ?   ?  0.000000 11.78064 
1 1 1  -12   34    3 o   26.365   10.088   5.8523   8.5111   13.344   14.497   1.9118   10.514   36.225   13.308   25.578   10.702 10.64769 17.07674 
1 1 1  -12   34    4 o   95.255   7.2035  106.398   15.614  120.581   24.759   97.034   20.118  100.023   10.978   90.037   9.9105 9.985748 14.78982 
1 1 1  -12   34    5 o   42.912   9.7376   22.630   9.3589   10.483   15.029   30.324   11.961   34.608   13.363   49.527   10.837 -14.91901 17.20456 
1 1 1  -12   34    6 o   34.034   10.045   14.037   8.3758   3.6404   13.587   20.409   10.637   29.446   12.230   40.596   11.109 -11.14988 16.52275 
1 1 1  -12   34    7 o   75.298   10.029   68.605   16.882   0.0000   0.0000   68.605   16.882  ?   ?    75.298   10.029 0.000000 10.02942 
1 1 1  -12   34    8 o   83.895   9.6309   84.749   18.187   0.0000   0.0000   84.749   18.187  ?   ?    83.895   9.6309 0.000000 9.630941 
1 1 1  -12   34    9 o   16.910   7.7680  -4.7501   6.8775  -1.4088   16.203  -5.4844   7.5958   29.138   12.750   17.628   8.1216 11.51025 15.11716 
1 1 1  -12   34   10 o   61.779   8.9231   46.173   12.272   68.915   21.996   35.896   14.787   73.581   13.539   53.151   12.369 20.42999 18.33807 
1 1 1  -12   34   11 o   48.936   9.4896   29.495   10.262   29.827   16.332   29.278   13.190   48.113   13.980   48.006   12.015 0.1075172 18.43343 
1 1 1  -12   34   12 o   23.763   9.4208   3.9919   7.6358   17.727   12.571  -4.0392   9.6124   38.193   12.480   21.039   9.4740 17.15392 15.66842 
1 1 1  -12   34   13 o   63.851   8.3515   49.137   11.932   50.445   20.083   48.424   14.833   62.031   14.400   62.420   10.754 -0.3892250 17.97294 
1 1 1  -12   34   14 o   36.752   13.883   14.127   15.992   14.127   15.992   0.0000   0.0000   36.752   13.883  ?   ?  0.000000 13.88272 
1 1 1  -12   34   15 o  153.713   12.620  298.044   44.080  298.044   44.080   0.0000   0.0000  153.713   12.620  ?   ?  0.000000 12.62023 
1 1 1  -12   35    1 o   39.927   9.1245   19.529   8.1688   28.490   10.984   8.4376   12.219   48.109   10.272   31.320   12.061 16.78834 15.84217 
1 1 1  -12   35    2 o  102.957   11.619  128.902   26.944  128.902   26.944   0.0000   0.0000  102.957   11.619  ?   ?  0.000000 11.61859 
1 1 1  -12   35    3 o  154.794   11.309  289.483   39.853  289.483   39.853   0.0000   0.0000  154.794   11.309  ?   ?  0.000000 11.30863 
1 1 1  -12   35    4 o  103.601   7.3488  126.295   17.340  121.942   26.768  129.442   22.761   99.725   11.946  103.929   9.6642 -4.203888 15.36583 
1 1 1  -12   35    5 o   35.057   10.526   14.965   9.1344   24.642   13.609   7.0322   12.322   44.263   12.731   30.320   11.984 13.94324 17.48477 
1 1 1  -12   35    6 o   79.656   10.605   77.438   18.884   0.0000   0.0000   77.438   18.884  ?   ?    79.656   10.605 0.000000 10.60458 
1 1 1  -12   35    7 o  114.550   7.3825  154.776   19.283  171.265   30.383  143.654   24.954  118.329   11.339  109.011   10.100 9.317665 15.18507 
1 1 1  -12   35    8 o   70.926   10.445   61.738   16.475   0.0000   0.0000   61.738   16.475  ?   ?    70.926   10.445 0.000000 10.44508 
1 1 1  -12   35    9 o   24.241   10.446   0.0010   10.535   0.0000   0.0000   0.0010   10.535  ?   ?    24.241   10.446 0.000000 10.44558 
1 1 1  -12   35   10 o   50.294   10.290   31.505   11.464   49.966   20.473   23.073   13.836   61.670   14.692   42.709   12.983 18.96080 19.60629 
1 1 1  -12   35   11 o   95.770   7.4897  108.828   16.313  106.175   26.567  110.433   20.668   91.585   13.020   95.473   9.5719 -3.888748 16.16024 
1 1 1  -12   35   12 o   75.355   7.7973   67.923   13.275   65.809   21.336   69.258   16.958   71.342   13.541   75.072   10.110 -3.730148 16.89865 
1 1 1  -12   35   13 o   37.439   13.752   15.805   15.481   15.805   15.481   0.0000   0.0000   37.439   13.752  ?   ?  0.000000 13.75228 
1 1 1  -12   35   14 o   71.429   14.088   67.355   22.249   67.355   22.249   0.0000   0.0000   71.429   14.088  ?   ?  0.000000 14.08811 
1 1 1  -12   36    1 o  129.706   7.1955  197.681   21.311  229.992   32.473  173.235   28.245  138.194   10.325  119.809   10.386 18.38506 14.64513 
1 1 1  -12   36    2 o  106.312   7.3224  133.197   17.737  145.599   27.137  123.947   23.435  109.374   10.971  101.227   10.240 8.147934 15.00713 
1 1 1  -12   36    3 o   94.099   7.5442  104.739   16.138  105.290   24.932  104.342   21.171   92.197   12.087   92.799   10.115 -0.6019135 15.76138 
1 1 1  -12   36    4 o   51.976   14.421   35.144   17.787   35.144   17.787   0.0000   0.0000   51.976   14.421  ?   ?  0.000000 14.42147 
1 1 1  -12   36    5 o   98.596   7.3850  114.981   16.571   99.549   25.296  126.579   21.931   89.037   12.757  102.500   9.4394 -13.46335 15.86991 
1 1 1  -12   36    6 f   62.442   8.3796   46.997   11.692   54.634   17.917   41.332   15.431   65.701   12.349   57.031   12.174 8.670330 17.34067 
1 1 1  -12   36    7 o   92.558   7.5367  101.670   15.853  113.624   25.474   94.113   20.253   95.585   11.881   87.771   10.259 7.813416 15.69745 
1 1 1  -12   36    8 o   46.796   10.502   27.480   10.989   40.116   17.944   19.895   13.902   55.331   14.106   40.134   13.124 15.19719 19.26700 
1 1 1  -12   36    9 o   36.925   12.382   16.418   12.351   0.0000   0.0000   16.418   12.351  ?   ?    36.925   12.382 0.000000 12.38165 
1 1 1  -12   36   10 o   60.421   11.390   46.104   15.198   0.0000   0.0000   46.104   15.198  ?   ?    60.421   11.390 0.000000 11.39021 
1 1 1  -12   36   11 o   56.584   9.4512   39.565   11.828   49.960   19.788   33.786   14.753   61.237   14.348   50.903   12.688 10.33423 19.15332 
1 1 1  -12   36   12 o   57.301   14.676   44.332   19.362   44.332   19.362   0.0000   0.0000   57.301   14.676  ?   ?  0.000000 14.67629 
1 1 1  -12   36   13 o   57.547   14.820   45.040   19.669   45.040   19.669   0.0000   0.0000   57.547   14.820  ?   ?  0.000000 14.82013 
1 1 1  -12   37    1 o   28.137   10.302   8.0494   8.6772   8.1756   13.183   7.9529   11.526   31.505   12.413   30.158   11.687 1.347246 17.04907 
1 1 1  -12   37    2 o   86.916   7.7265   89.883   15.235  107.580   23.366   76.797   20.093   93.415   11.130   78.568   11.496 14.84666 16.00080 
1 1 1  -12   37    3 o   84.263   7.8420   84.665   14.975   67.249   23.065   97.354   19.688   71.744   14.523   89.499   9.7535 -17.75475 17.49411 
1 1 1  -12   37    4 o   46.661   10.368   27.307   10.803   34.983   16.830   21.928   14.088   51.703   13.901   41.716   13.172 9.987053 19.15015 
1 1 1  -12   37    5 o   75.507   12.545   72.276   20.954   72.276   20.954   0.0000   0.0000   75.507   12.545  ?   ?  0.000000 12.54530 
1 1 1  -12   37    6 o   61.073   8.5219   45.199   11.607   45.071   17.729   45.295   15.355   58.852   13.437   59.846   11.611 -0.9935188 17.75858 
1 1 1  -12   37    7 o   23.898   9.8658   2.6888   8.7671  -4.0939   13.019   8.3164   11.859   24.742   11.093   30.511   11.846 -5.769270 16.22889 
1 1 1  -12   37    8 o   76.730   8.3674   71.025   14.480  102.491   24.252   53.595   18.050   90.148   12.036   64.491   12.661 25.65739 17.46906 
1 1 1  -12   37    9 o   29.350   10.909   8.8192   9.7925   6.2986   17.654   9.9396   11.769   33.182   13.874   31.458   11.903 1.724400 18.28056 
1 1 1  -12   37   10 f   22.766   10.059  -1.8824   10.311   0.0000   0.0000  -1.8824   10.311  ?   ?    22.766   10.059 0.000000 10.05889 
1 1 1  -12   37   11 o   53.032   16.277   39.227   21.681   39.227   21.681   0.0000   0.0000   53.032   16.277  ?   ?  0.000000 16.27728 
1 1 1  -12   37   12 o   16.721   8.0358 -12.2578   8.9903 -12.2578   8.9903   0.0000   0.0000   16.721   8.0358  ?   ?  0.000000 8.035782 
1 1 1  -12   38    1 o   86.552   7.5515   89.249   14.834   81.653   22.719   94.893   19.584   80.028   12.816   88.128   9.8627 -8.100838 16.17151 
1 1 1  -12   38    2 o   76.037   8.2063   69.508   14.078   86.164   21.806   57.603   18.435   82.840   11.817   67.171   12.430 15.66887 17.15052 
1 1 1  -12   38    3 o   71.086   8.4481   61.032   13.498   57.596   20.971   63.462   17.637   66.125   14.254   71.220   11.170 -5.095543 18.10938 
1 1 1  -12   38    4 o   44.639   10.691   25.271   10.796   8.5577   16.933   36.718   14.014   33.984   13.834   53.563   11.738 -19.57988 18.14225 
1 1 1  -12   38    5 o   23.871   9.7202   3.3127   8.3632   4.2667   12.270   2.4850   11.429   28.175   11.655   26.385   11.106 1.789974 16.09942 
1 1 1  -12   38    6 o   18.279   8.6659 -10.6630   9.7340 -10.6630   9.7340   0.0000   0.0000   18.279   8.6659  ?   ?  0.000000 8.665880 
1 1 1  -12   38    7 o   51.823   9.6092   33.545   10.996   8.5205   16.800   52.301   14.544   33.630   13.745   64.743   10.131 -31.11294 17.07544 
1 1 1  -12   38    8 o   35.126   10.919   15.456   9.7202   21.973   16.787   12.169   11.922   41.589   14.425   33.060   12.080 8.529285 18.81498 
1 1 1  -12   38    9 o   29.966   10.662   10.104   9.2132   23.480   16.759   4.3108   11.030   42.523   14.423   26.958   11.091 15.56532 18.19421 
1 1 1  -12   38   10 o   27.651   12.416  -3.8888   16.377  -3.8888   16.377   0.0000   0.0000   27.651   12.416  ?   ?  0.000000 12.41609 
1 1 1  -12   39    1 o   55.242   11.995   39.368   14.755   0.0000   0.0000   39.368   14.755  ?   ?    55.242   11.995 0.000000 11.99532 
1 1 1  -12   39    2 o   31.579   10.977   11.522   9.7252   34.801   15.105  -4.9601   12.710   51.468   12.844   23.939   10.826 27.52932 16.79807 
1 1 1  -12   39    3 o   22.995   9.7663   1.1806   8.9701  -6.0958   13.873   6.4085   11.759   24.607   11.200   28.953   11.620 -4.346258 16.13910 
1 1 1  -12   39    4 o   31.371   12.788   7.2304   14.494   7.2304   14.494   0.0000   0.0000   31.371   12.788  ?   ?  0.000000 12.78792 
1 1 1  -12   39    5 o   28.384   10.518   8.3709   9.0909   4.9947   13.725   11.010   12.134   29.535   12.282   32.255   12.112 -2.719456 17.24993 
1 1 1  -12   39    6 o   30.423   10.481   10.837   8.8580   17.128   13.271   5.7838   11.895   37.202   12.829   28.551   11.605 8.650478 17.29912 
1 1 1  -12   39    7 o   32.521   12.575   10.537   13.322   10.537   13.322   0.0000   0.0000   32.521   12.575  ?   ?  0.000000 12.57454 
1 1 1  -12   39    8 o   28.863   12.533   1.1160   15.401   1.1160   15.401   0.0000   0.0000   28.863   12.533  ?   ?  0.000000 12.53313 
1 1 1  -12   39    9 f   31.662   13.613   3.4109   17.815   3.4109   17.815   0.0000   0.0000   31.662   13.613  ?   ?  0.000000 13.61278 
1 1 1  -12   40    1 o   62.898   11.536   50.997   16.021   0.0000   0.0000   50.997   16.021  ?   ?    62.898   11.536 0.000000 11.53579 
1 1 1  -12   40    2 o   30.852   12.282   8.2731   13.028   0.0000   0.0000   8.2731   13.028  ?   ?    30.852   12.282 0.000000 12.28159 
1 1 1  -12   40    3 o   16.500   8.1405 -22.4632   11.085 -22.4632   11.085   0.0000   0.0000   16.500   8.1405  ?   ?  0.000000 8.140493 
1 1 1  -12   40    4 o   34.248   11.201   14.636   10.125   21.404   15.872   9.9907   13.148   40.673   14.030   31.969   12.456 8.703972 18.76112 
1 1 1  -12   40    5 f   29.705   12.139   6.3539   13.101   6.3539   13.101   0.0000   0.0000   29.705   12.139  ?   ?  0.000000 12.13948 
1 1 1  -12   40    6 o   41.397   10.359   22.038   9.8062   42.012   14.886   6.7265   13.034   56.732   11.830   29.893   12.149 26.83852 16.95686 
1 1 1  -12   41    1 o   39.865   10.758   20.668   10.057   47.494   14.576  -3.7045   13.894   60.773   10.861   25.314   11.395 35.45924 15.74242 
1 1 1  -12   41    2 o   28.241   11.709   4.8813   12.424   0.0000   0.0000   4.8813   12.424  ?   ?    28.241   11.709 0.000000 11.70949 
1 1 1  -12   41    3 o   74.906   11.173   71.901   18.600   0.0000   0.0000   71.901   18.600  ?   ?    74.906   11.173 0.000000 11.17259 
1 1 1  -11  -49    1 o   21.366   10.198  -1.6815   13.942   0.0000   0.0000  -1.6815   13.942  ?   ?    21.366   10.198 0.000000 10.19760 
1 1 1  -11  -49    2 o   21.444   9.5834   4.1366   9.6326 -15.3931   12.530   32.354   15.062   17.154   8.4977   36.579   13.542 -19.42550 15.98738 
1 1 1  -11  -49    3 o   38.651   14.498   40.513   17.374   0.0000   0.0000   40.513   17.374  ?   ?    38.651   14.498 0.000000 14.49786 
1 1 1  -11  -49    4 o   19.720   8.9544   1.9083   8.8011   3.4717   11.000  -0.8725   14.671   21.529   9.8654   21.556   10.335 -0.2710724E-01 14.28754 
1 1 1  -11  -49    5 o   34.487   13.078   29.122   14.223   29.122   14.223   0.0000   0.0000   34.487   13.078  ?   ?  0.000000 13.07765 
1 1 1  -11  -49    6 o   25.223   10.464   11.385   9.9279   5.8621   12.569   20.548   16.189   22.767   10.474   28.529   12.605 -5.761578 16.38842 
1 1 1  -11  -48    1 o   24.371   11.230   4.9293   14.531   0.0000   0.0000   4.9293   14.531  ?   ?    24.371   11.230 0.000000 11.23006 
1 1 1  -11  -48    2 o   33.691   11.010   20.151   9.7843   25.007   12.644   12.902   15.448   35.203   12.494   27.405   12.199 7.798082 17.46219 
1 1 1  -11  -48    3 o   21.560   9.8489   2.2405   10.852   2.2405   10.852   0.0000   0.0000   21.560   9.8489  ?   ?  0.000000 9.848922 
1 1 1  -11  -48    4 o   27.099   12.143   13.234   15.575   0.0000   0.0000   13.234   15.575  ?   ?    27.099   12.143 0.000000 12.14279 
1 1 1  -11  -48    5 f   24.950   11.498   8.2121   15.236   0.0000   0.0000   8.2121   15.236  ?   ?    24.950   11.498 0.000000 11.49782 
1 1 1  -11  -48    6 o   21.579   10.354  -1.7500   14.792   0.0000   0.0000  -1.7500   14.792  ?   ?    21.579   10.354 0.000000 10.35406 
1 1 1  -11  -48    7 o   20.033   9.1349   1.9327   9.2808  -6.3313   11.513   17.267   15.683   18.477   8.9328   27.790   12.336 -9.313051 15.23026 
1 1 1  -11  -48    8 o   13.655   6.6880  -9.1472   7.0577  -1.1582   8.2081 -31.8060   13.824   17.793   8.2822   15.287   7.7495 2.505982 11.34235 
1 1 1  -11  -48    9 o   17.420   8.4262  -6.4098   10.277  -6.4098   10.277   0.0000   0.0000   17.420   8.4262  ?   ?  0.000000 8.426178 
1 1 1  -11  -48   10 o   40.433   14.179   43.377   16.247   43.377   16.247   0.0000   0.0000   40.433   14.179  ?   ?  0.000000 14.17941 
1 1 1  -11  -48   11 o   23.806   10.685   9.4357   12.113   9.4357   12.113   0.0000   0.0000   23.806   10.685  ?   ?  0.000000 10.68458 
1 1 1  -11  -47    1 o   23.035   10.251   3.2193   10.900   3.2193   10.900   0.0000   0.0000   23.035   10.251  ?   ?  0.000000 10.25082 
1 1 1  -11  -47    2 o   27.358   11.395   10.834   11.840   10.834   11.840   0.0000   0.0000   27.358   11.395  ?   ?  0.000000 11.39467 
1 1 1  -11  -47    3 o   23.402   10.180   5.0759   10.200  -7.6456   12.491   30.531   17.669   19.860   9.5253   37.041   14.437 -17.18058 17.29634 
1 1 1  -11  -47    4 o   28.193   10.965   12.797   10.175  -2.2011   13.062   35.947   16.228   21.790   10.241   41.128   14.186 -19.33800 17.49665 
1 1 1  -11  -47    5 o   34.923   13.926   27.518   16.778   0.0000   0.0000   27.518   16.778  ?   ?    34.923   13.926 0.000000 13.92577 
1 1 1  -11  -47    6 o   26.066   11.880   8.5735   15.674   0.0000   0.0000   8.5735   15.674  ?   ?    26.066   11.880 0.000000 11.88027 
1 1 1  -11  -47    7 o   12.804   6.3531 -13.1907   7.1107 -10.6752   8.2591 -20.3966   13.979   14.827   7.2564   17.556   8.7435 -2.729436 11.36238 
1 1 1  -11  -47    8 o   14.545   7.1485 -11.4964   8.2799 -16.3993   10.011  -0.8785   14.732   15.074   7.4895   22.199   10.564 -7.124808 12.94924 
1 1 1  -11  -47    9 o   15.915   7.7934 -10.8136   9.5664 -10.8136   9.5664   0.0000   0.0000   15.915   7.7934  ?   ?  0.000000 7.793441 
1 1 1  -11  -47   10 o   19.377   9.0100  -0.2960   9.6742 -10.3101   11.984   18.438   16.391   17.839   8.7327   28.349   12.596 -10.50993 15.32675 
1 1 1  -11  -47   11 o   24.517   10.893   9.7998   12.259   9.7998   12.259   0.0000   0.0000   24.517   10.893  ?   ?  0.000000 10.89300 
1 1 1  -11  -47   12 o   14.087   7.0230 -15.6639   9.1201 -15.6639   9.1201   0.0000   0.0000   14.087   7.0230  ?   ?  0.000000 7.023015 
1 1 1  -11  -47   13 o   19.311   9.1513  -1.1681   10.832  -1.1681   10.832   0.0000   0.0000   19.311   9.1513  ?   ?  0.000000 9.151310 
1 1 1  -11  -46    1 o   28.677   11.538   11.514   11.623   11.514   11.623   0.0000   0.0000   28.677   11.538  ?   ?  0.000000 11.53755 
1 1 1  -11  -46    2 f   17.435   8.3043  -7.3916   9.1475  -7.3916   9.1475   0.0000   0.0000   17.435   8.3043  ?   ?  0.000000 8.304298 
1 1 1  -11  -46    3 o   26.982   11.302   9.0520   11.748   9.0520   11.748   0.0000   0.0000   26.982   11.302  ?   ?  0.000000 11.30212 
1 1 1  -11  -46    4 o   50.232   14.893   49.126   18.376   0.0000   0.0000   49.126   18.376  ?   ?    50.232   14.893 0.000000 14.89270 
1 1 1  -11  -46    5 o   31.768   11.111   16.224   9.9708   18.385   12.777   12.858   15.946   32.631   12.390   29.489   12.779 3.142052 17.79930 
1 1 1  -11  -46    6 o   19.323   8.6777   0.0736   8.0028   4.9019   9.5404 -11.3899   14.700   23.221   9.9724   20.645   10.008 2.576128 14.12822 
1 1 1  -11  -46    7 f   32.902   13.785   21.788   17.482   0.0000   0.0000   21.788   17.482  ?   ?    32.902   13.785 0.000000 13.78501 
1 1 1  -11  -46    8 o   12.917   6.4447 -16.5128   7.7417 -20.9840   9.0956  -4.7579   14.748   13.509   6.7762   22.053   10.515 -8.543975 12.50947 
1 1 1  -11  -46    9 o   21.315   9.1582   3.9720   8.0532   6.1157   9.2694  -2.6270   16.263   23.314   9.9158   23.155   11.041 0.1583958 14.84018 
1 1 1  -11  -46   10 o   29.595   11.161   15.443   10.326   15.673   13.097   15.065   16.786   29.113   12.042   28.593   12.723 0.5206089 17.51819 
1 1 1  -11  -46   11 o   27.420   10.941   13.050   10.365   5.0716   13.111   26.347   16.925   23.663   10.816   32.897   13.656 -9.233860 17.42038 
1 1 1  -11  -46   12 o   25.072   10.988   9.6449   12.074   9.6449   12.074   0.0000   0.0000   25.072   10.988  ?   ?  0.000000 10.98787 
1 1 1  -11  -46   13 f   16.488   7.8506  -4.5700   8.1614  -4.5700   8.1614   0.0000   0.0000   16.488   7.8506  ?   ?  0.000000 7.850575 
1 1 1  -11  -46   14 o   27.831   11.755   16.682   12.875   16.682   12.875   0.0000   0.0000   27.831   11.755  ?   ?  0.000000 11.75483 
1 1 1  -11  -45    1 o   29.313   10.535   12.053   9.0180   16.826   11.345   3.8608   14.863   33.211   11.830   26.658   11.909 6.553473 16.78657 
1 1 1  -11  -45    2 o   37.721   14.059   25.070   16.286   0.0000   0.0000   25.070   16.286  ?   ?    37.721   14.059 0.000000 14.05935 
1 1 1  -11  -45    3 o   32.623   12.429   16.613   12.884   16.613   12.884   0.0000   0.0000   32.623   12.429  ?   ?  0.000000 12.42862 
1 1 1  -11  -45    4 o   16.785   8.0857  -9.9450   9.2301  -9.9450   9.2301   0.0000   0.0000   16.785   8.0857  ?   ?  0.000000 8.085678 
1 1 1  -11  -45    5 o   36.114   11.127   20.348   10.119   26.905   12.886   9.7995   16.344   40.004   12.593   29.080   12.763 10.92346 17.92986 
1 1 1  -11  -45    6 o   29.216   11.027   12.611   10.084   7.9734   12.776   20.274   16.424   26.903   11.547   33.827   13.677 -6.924147 17.89956 
1 1 1  -11  -45    7 o   24.639   10.185   6.7771   9.3616   10.174   11.470   0.0001   16.201   27.571   11.323   25.050   11.652 2.521353 16.24770 
1 1 1  -11  -45    8 f   17.630   8.7601 -22.9226   13.705   0.0000   0.0000 -22.9226   13.705  ?   ?    17.630   8.7601 0.000000 8.760054 
1 1 1  -11  -45    9 o   18.057   8.4622  -4.3922   8.8080  -6.5180   10.730   0.0000   15.423   19.071   9.0579   24.347   11.340 -5.276154 14.51334 
1 1 1  -11  -45   10 o   18.742   8.6107  -1.8437   8.4540  -9.8467   9.9080   19.580   16.211   17.161   8.2943   32.283   13.380 -15.12161 15.74202 
1 1 1  -11  -45   11 o   34.522   11.581   20.652   10.804   17.079   13.748   26.423   17.472   30.836   12.497   34.929   14.113 -4.093157 18.85066 
1 1 1  -11  -45   12 o   32.658   11.448   18.788   10.590   6.1037   12.936   44.565   18.442   24.775   11.087   44.028   15.125 -19.25307 18.75330 
1 1 1  -11  -45   13 o   42.980   11.567   32.327   11.646   26.828   15.032   40.581   18.418   35.044   13.407   40.482   14.977 -5.437195 20.10126 
1 1 1  -11  -45   14 o   21.352   9.8124   1.6894   10.990   1.6894   10.990   0.0000   0.0000   21.352   9.8124  ?   ?  0.000000 9.812413 
1 1 1  -11  -45   15 o   17.279   8.3523  -7.3738   10.054  -7.3738   10.054   0.0000   0.0000   17.279   8.3523  ?   ?  0.000000 8.352302 
1 1 1  -11  -44    1 o   36.212   13.692   20.040   15.564   0.0000   0.0000   20.040   15.564  ?   ?    36.212   13.692 0.000000 13.69198 
1 1 1  -11  -44    2 o   51.628   9.6198   36.332   10.967   33.104   14.004   41.450   17.634   46.286   12.779   49.907   14.534 -3.621357 19.35265 
1 1 1  -11  -44    3 o   24.874   9.9314   6.4270   8.5442   16.197   10.355 -14.4083   15.123   33.407   11.337   21.399   10.319 12.00810 15.33021 
1 1 1  -11  -44    4 o   24.189   10.042   5.0312   9.1530   5.6151   11.358   3.9497   15.458   25.953   11.005   27.424   12.205 -1.471203 16.43408 
1 1 1  -11  -44    5 o   57.700   13.144   52.498   16.997   52.498   16.997   0.0000   0.0000   57.700   13.144  ?   ?  0.000000 13.14447 
1 1 1  -11  -44    6 o   60.530   9.5031   50.554   12.753   49.803   16.875   51.554   19.473   55.404   13.428   53.744   15.155 1.659901 20.24775 
1 1 1  -11  -44    7 o   20.967   9.1839   1.3347   8.4244  -1.0448   11.131   4.5249   12.889   22.081   10.044   25.782   11.324 -3.700977 15.13658 
1 1 1  -11  -44    8 o   35.566   10.918   19.342   9.7541   19.489   13.281   19.169   14.372   34.399   12.720   34.001   13.083 0.3978119 18.24746 
1 1 1  -11  -44    9 o   23.550   11.100  -4.6428   15.543   0.0000   0.0000  -4.6428   15.543  ?   ?    23.550   11.100 0.000000 11.10028 
1 1 1  -11  -44   10 o   23.235   11.000  -5.1286   15.575   0.0000   0.0000  -5.1286   15.575  ?   ?    23.235   11.000 0.000000 10.99959 
1 1 1  -11  -44   11 o   36.352   11.291   21.409   10.395   32.322   12.863   0.8654   17.649   43.783   12.306   25.800   12.054 17.98252 17.22655 
1 1 1  -11  -44   12 o   18.126   8.4957  -4.3974   8.8830  -5.9703   10.684  -0.8759   15.987   19.213   9.0999   24.335   11.403 -5.121973 14.58879 
1 1 1  -11  -44   13 o   20.846   9.2403   1.7677   8.7699  -0.0001   11.311   4.4323   13.887   21.823   10.001   25.003   11.311 -3.179853 15.09861 
1 1 1  -11  -44   14 o   26.093   10.508   9.7732   9.6522   14.880   11.820  -0.4485   16.723   29.627   11.729   24.233   11.450 5.393356 16.39118 
1 1 1  -11  -44   15 o   22.331   10.166   2.2220   11.433   2.2220   11.433   0.0000   0.0000   22.331   10.166  ?   ?  0.000000 10.16587 
1 1 1  -11  -44   16 o   30.448   12.536   19.036   14.104   19.036   14.104   0.0000   0.0000   30.448   12.536  ?   ?  0.000000 12.53602 
1 1 1  -11  -43    1 o   24.909   10.037   5.4762   8.8124   10.162   10.253  -7.7779   17.243   29.291   11.104   25.527   11.923 3.764309 16.29269 
1 1 1  -11  -43    2 o   33.466   10.907   15.289   9.6047   18.087   12.104   10.530   15.784   35.810   12.255   31.778   13.189 4.031897 18.00393 
1 1 1  -11  -43    3 o   44.925   11.274   28.489   11.591   25.166   15.721   32.447   17.156   40.519   13.963   45.198   14.565 -4.678783 20.17710 
1 1 1  -11  -43    4 o   23.028   9.7585   2.8808   8.9218   6.9700   10.900  -5.4223   15.531   27.110   11.075   24.745   11.475 2.364691 15.94799 
1 1 1  -11  -43    5 o   32.179   11.514   14.182   10.758  -1.5065   13.755   38.890   17.262   24.713   11.211   49.151   14.398 -24.43850 18.24802 
1 1 1  -11  -43    6 o   26.253   11.173   5.0636   11.783   5.0636   11.783   0.0000   0.0000   26.253   11.173  ?   ?  0.000000 11.17315 
1 1 1  -11  -43    7 o   20.066   9.2887  -4.5937   10.107  -4.5937   10.107   0.0000   0.0000   20.066   9.2887  ?   ?  0.000000 9.288713 
1 1 1  -11  -43    8 o   34.463   11.456   17.564   10.577   1.0290   13.030   49.505   18.110   24.787   11.107   54.778   14.278 -29.99055 18.08962 
1 1 1  -11  -43    9 o   35.163   11.601   18.712   10.853   14.519   13.728   25.699   17.721   31.911   12.638   38.395   14.589 -6.484919 19.30138 
1 1 1  -11  -43   10 o   30.612   13.229   11.335   16.993   0.0000   0.0000   11.335   16.993  ?   ?    30.612   13.229 0.000000 13.22908 
1 1 1  -11  -43   11 o   24.114   10.927   0.8503   13.023   0.0000   0.0000   0.8503   13.023  ?   ?    24.114   10.927 0.000000 10.92682 
1 1 1  -11  -43   12 o   51.999   10.012   39.133   11.502   57.877   14.778   10.331   18.319   62.599   10.681   29.751   13.261 32.84825 17.02771 
1 1 1  -11  -43   13 o   22.124   9.7067   2.5476   9.4462  -0.0000   11.496   7.8434   16.575   22.357   10.184   27.970   12.530 -5.612957 16.14690 
1 1 1  -11  -43   14 o   27.269   9.6936   10.758   7.6133   20.503   10.233  -1.3231   11.394   35.542   11.226   21.576   9.9430 13.96584 14.99646 
1 1 1  -11  -43   15 o   37.717   10.740   22.633   9.7320   36.993   14.766   11.604   12.940   44.868   13.362   28.223   11.845 16.64433 17.85587 
1 1 1  -11  -43   16 o   45.594   13.372   38.949   14.881   38.949   14.881   0.0000   0.0000   45.594   13.372  ?   ?  0.000000 13.37185 
1 1 1  -11  -43   17 o   26.102   11.937   7.1930   15.998   7.1930   15.998   0.0000   0.0000   26.102   11.937  ?   ?  0.000000 11.93686 
1 1 1  -11  -43   18 o   22.869   10.850  -0.5580   15.314  -0.5580   15.314   0.0000   0.0000   22.869   10.850  ?   ?  0.000000 10.85019 
1 1 1  -11  -42    1 o   39.558   14.224   21.767   16.441   0.0000   0.0000   21.767   16.441  ?   ?    39.558   14.224 0.000000 14.22384 
1 1 1  -11  -42    2 o   37.204   10.957   18.684   9.9740   22.392   12.625   12.529   16.268   40.054   12.444   33.844   13.638 6.209633 18.46168 
1 1 1  -11  -42    3 o   29.897   10.609   11.032   9.1157   20.687   11.325  -6.7349   15.362   38.701   11.742   24.771   11.461 13.92975 16.40838 
1 1 1  -11  -42    4 o   43.280   10.935   25.618   10.852   26.222   13.920   24.683   17.327   42.580   13.038   40.914   14.615 1.665329 19.58553 
1 1 1  -11  -42    5 o   50.119   10.226   33.628   11.351   40.177   14.678   23.887   17.903   53.283   12.270   40.162   14.783 13.12077 19.21172 
1 1 1  -11  -42    6 o   60.572   9.1860   47.704   12.356   62.764   16.050   25.790   19.360   68.371   10.581   40.960   15.317 27.41087 18.61622 
1 1 1  -11  -42    7 o   21.615   9.8609  -3.4888   10.831  -3.4888   10.831   0.0000   0.0000   21.615   9.8609  ?   ?  0.000000 9.860851 
1 1 1  -11  -42    8 o   51.055   13.169   39.202   15.513   39.202   15.513   0.0000   0.0000   51.055   13.169  ?   ?  0.000000 13.16866 
1 1 1  -11  -42    9 o   43.241   11.423   26.977   11.490   9.6284   14.234   59.425   19.467   30.173   12.524   61.921   14.039 -31.74848 18.81350 
1 1 1  -11  -42   10 o   28.718   11.138   10.109   10.476   4.5986   13.024   20.207   17.630   26.700   11.560   36.311   14.340 -9.610817 18.41965 
1 1 1  -11  -42   11 o   25.686   10.649   6.1341   10.274  -3.6074   12.796   23.811   17.237   22.786   10.514   37.891   14.390 -15.10436 17.82147 
1 1 1  -11  -42   12 o   22.752   10.853 -10.1534   15.743   0.0000   0.0000 -10.1534   15.743  ?   ?    22.752   10.853 0.000000 10.85269 
1 1 1  -11  -42   13 f   24.437   10.617   3.8555   11.063   0.0000   0.0000   3.8555   11.063  ?   ?    24.437   10.617 0.000000 10.61672 
1 1 1  -11  -42   14 f   20.743   9.0709   1.5180   8.1889   16.378   12.536  -9.5415   10.815   32.273   12.268   18.534   8.8823 13.73909 15.14618 
1 1 1  -11  -42   15 o   50.380   8.6208   34.998   9.5988   29.310   14.430   39.512   12.856   40.481   13.378   50.497   11.379 -10.01537 17.56287 
1 1 1  -11  -42   16 o   26.563   10.240   9.7666   8.8149   25.267   16.082   3.1104   10.539   36.226   13.865   23.055   10.179 13.17081 17.20036 
1 1 1  -11  -42   17 o   18.182   8.2707  -1.2909   7.5504   1.6263   15.189  -2.2484   8.7018   24.740   11.429   18.865   8.6921 5.874857 14.35891 
1 1 1  -11  -42   18 o   16.919   8.2975 -14.2315   10.969 -14.2315   10.969   0.0000   0.0000   16.919   8.2975  ?   ?  0.000000 8.297480 
1 1 1  -11  -42   19 o   25.666   11.770   6.0766   15.698   6.0766   15.698   0.0000   0.0000   25.666   11.770  ?   ?  0.000000 11.77007 
1 1 1  -11  -41    1 f   30.446   11.138   10.537   10.139   0.9186   12.868   26.288   16.466   26.320   11.442   43.604   14.285 -17.28461 18.30253 
1 1 1  -11  -41    2 o   41.318   14.622   23.101   17.306   0.0000   0.0000   23.101   17.306  ?   ?    41.318   14.622 0.000000 14.62223 
1 1 1  -11  -41    3 o   30.761   11.037   11.203   9.8934   13.133   12.320   7.6987   16.601   33.237   12.258   32.126   13.445 1.111099 18.19377 
1 1 1  -11  -41    4 o   39.018   11.208   20.343   10.553   21.787   13.276   17.866   17.394   39.955   12.806   37.770   14.429 2.185440 19.29216 
1 1 1  -11  -41    5 o   72.470   8.6777   65.786   14.130   52.110   18.903   83.105   21.273   60.506   13.918   78.544   12.211 -18.03813 18.51521 
1 1 1  -11  -41    6 o   45.305   10.266   27.175   10.414   30.391   12.739   20.696   18.082   47.026   11.829   39.120   14.765 7.906143 18.91955 
1 1 1  -11  -41    7 o   52.550   10.340   36.553   12.012   35.530   15.492   38.096   19.022   49.655   13.331   49.913   15.233 -0.2580414 20.24213 
1 1 1  -11  -41    8 o   15.137   7.4594 -17.6753   9.2164 -17.6753   9.2164   0.0000   0.0000   15.137   7.4594  ?   ?  0.000000 7.459450 
1 1 1  -11  -41    9 o   32.987   12.408   13.867   12.744   13.867   12.744   0.0000   0.0000   32.987   12.408  ?   ?  0.000000 12.40770 
1 1 1  -11  -41   10 o   61.348   9.5210   49.476   12.956   53.957   16.816   42.930   20.324   61.567   12.345   51.135   15.771 10.43167 20.02826 
1 1 1  -11  -41   11 o   40.454   11.330   23.305   10.923   29.733   13.659   11.901   18.193   44.680   12.724   33.079   13.972 11.60099 18.89790 
1 1 1  -11  -41   12 o   27.497   10.214   9.2624   8.5815   17.791   12.691   2.0787   11.648   35.049   12.510   24.697   10.809 10.35185 16.53241 
1 1 1  -11  -41   13 o   31.470   11.951   13.475   11.890   0.0000   0.0000   13.475   11.890  ?   ?    31.470   11.951 0.000000 11.95125 
1 1 1  -11  -41   14 o   60.151   8.4239   47.759   11.298   38.806   16.173   56.293   15.790   48.496   13.857   62.078   11.519 -13.58143 18.01957 
1 1 1  -11  -41   15 o   23.983   10.011   5.0258   9.1695   12.008   15.539   1.2954   11.358   30.672   12.932   23.452   10.449 7.219185 16.62561 
1 1 1  -11  -41   16 o   42.819   10.568   27.222   10.310   27.926   15.533   26.668   13.784   39.547   13.865   39.598   13.075 -0.5148697E-01 19.05749 
1 1 1  -11  -41   17 o   17.892   8.3183  -3.8879   8.2410 -32.9738   15.118   8.4086   9.8299   17.261   8.6690   26.127   10.575 -8.865263 13.67412 
1 1 1  -11  -41   18 o   50.533   15.707   52.615   20.114   52.615   20.114   0.0000   0.0000   50.533   15.707  ?   ?  0.000000 15.70738 
1 1 1  -11  -41   19 o   20.864   10.055  -9.7569   14.309  -9.7569   14.309   0.0000   0.0000   20.864   10.055  ?   ?  0.000000 10.05499 
1 1 1  -11  -41   20 o   30.229   13.130   15.876   16.913   15.876   16.913   0.0000   0.0000   30.229   13.130  ?   ?  0.000000 13.13014 
1 1 1  -11  -40    1 o   35.567   11.386   15.882   10.496   15.211   13.138   17.065   17.451   35.736   12.731   38.500   14.511 -2.763351 19.30390 
1 1 1  -11  -40    2 o   91.156   7.8432  100.293   16.231   87.327   22.130  115.386   23.877   82.274   12.094   95.514   11.112 -13.24004 16.42343 
1 1 1  -11  -40    3 o   50.481   15.159   35.600   18.944   0.0000   0.0000   35.600   18.944  ?   ?    50.481   15.159 0.000000 15.15852 
1 1 1  -11  -40    4 o   35.141   14.137   11.687   17.449   0.0000   0.0000   11.687   17.449  ?   ?    35.141   14.137 0.000000 14.13699 
1 1 1  -11  -40    5 o   62.093   9.5091   48.447   13.106   45.249   17.079   53.027   20.438   57.749   13.191   61.545   14.690 -3.795799 19.74349 
1 1 1  -11  -40    6 o   15.464   7.4530 -11.0667   7.8648  -4.7090   9.0832 -30.1115   15.721   19.681   8.9982   19.614   9.6798 0.6717873E-01 13.21614 
1 1 1  -11  -40    7 o   24.294   10.136   3.0307   9.3942   9.9812   11.249 -12.9866   17.077   30.514   11.616   24.753   11.657 5.760313 16.45706 
1 1 1  -11  -40    8 o   35.330   11.806   16.249   11.231   6.7152   14.020   33.326   18.763   29.973   12.434   47.680   15.219 -17.70724 19.65241 
1 1 1  -11  -40    9 o   32.905   11.613   13.625   10.911   8.2295   13.658   23.138   18.137   30.426   12.410   40.766   14.900 -10.33954 19.39067 
1 1 1  -11  -40   10 o   26.929   10.842   6.3508   10.271   6.3508   10.271   0.0000   0.0000   26.929   10.842  ?   ?  0.000000 10.84163 
1 1 1  -11  -40   11 o   30.454   10.457   11.792   8.8149   12.817   12.851   10.882   12.114   32.528   12.408   30.922   11.981 1.605667 17.24847 
1 1 1  -11  -40   12 o   61.370   7.6051   47.118   10.471   48.255   15.457   46.154   14.234   58.821   11.873   58.167   11.079 0.6535873 16.23882 
1 1 1  -11  -40   13 o   38.431   10.672   20.485   9.7364   17.573   14.699   22.761   12.997   35.530   13.333   39.422   12.674 -3.891796 18.39625 
1 1 1  -11  -40   14 o   87.695   10.506  104.394   20.702   0.0000   0.0000  104.394   20.702  ?   ?    87.695   10.506 0.000000 10.50645 
1 1 1  -11  -40   15 f   23.800   9.7833   4.7429   8.5725   12.790   13.106  -1.2740   11.333   31.405   12.376   22.726   10.256 8.678875 16.07331 
1 1 1  -11  -40   16 o   21.147   9.1886   1.3765   8.2892   20.144   16.308  -5.1609   9.6252   35.746   13.888   19.253   8.9643 16.49236 16.52942 
1 1 1  -11  -40   17 o   21.654   10.367 -10.9523   14.646 -10.9523   14.646   0.0000   0.0000   21.654   10.367  ?   ?  0.000000 10.36687 
1 1 1  -11  -40   18 o   43.970   10.363   28.368   10.274   44.771   15.625   15.874   13.637   52.220   13.081   32.069   12.629 20.15114 18.18226 
1 1 1  -11  -40   19 o   54.343   9.3326   41.646   11.208   44.689   16.952   39.283   14.938   49.757   14.177   47.932   13.184 1.824234 19.35996 
1 1 1  -11  -40   21 o   47.691   14.495   44.531   17.247   44.531   17.247   0.0000   0.0000   47.691   14.495  ?   ?  0.000000 14.49459 
1 1 1  -11  -39    1 o   77.409   7.7638   71.612   13.592   81.491   19.125   61.530   19.320   81.320   10.504   69.453   12.598 11.86766 16.40248 
1 1 1  -11  -39    2 o   36.525   11.083   16.626   10.090   17.197   13.484   15.899   15.209   37.786   12.935   37.477   13.652 0.3094826 18.80687 
1 1 1  -11  -39    3 o   55.307   9.9578   38.077   12.161   41.908   15.693   32.319   19.241   56.991   12.368   49.212   15.373 7.779209 19.73026 
1 1 1  -11  -39    4 o   44.928   15.440   26.056   19.217   0.0000   0.0000   26.056   19.217  ?   ?    44.928   15.440 0.000000 15.43993 
1 1 1  -11  -39    5 o  104.834   11.243  137.769   26.598   0.0000   0.0000  137.769   26.598  ?   ?   104.834   11.243 0.000000 11.24296 
1 1 1  -11  -39    6 o   34.441   11.291   14.647   10.286   11.953   13.778   18.040   15.459   33.777   12.856   38.527   13.800 -4.750397 18.86074 
1 1 1  -11  -39    7 o   71.512   8.9450   62.973   14.344   58.028   18.784   69.892   22.218   66.314   12.820   72.109   13.945 -5.795288 18.94217 
1 1 1  -11  -39    8 o   91.828   7.5682  101.783   15.791  102.645   22.245  100.906   22.419   89.773   11.042   88.828   11.262 0.9443893 15.77180 
1 1 1  -11  -39    9 o   71.665   9.1054   63.926   14.622   47.322   19.175   86.996   22.602   58.123   14.452   81.105   12.562 -22.98162 19.14872 
1 1 1  -11  -39   10 o   74.618   7.7291   68.000   13.030   63.061   19.161   72.249   17.772   68.497   12.669   74.991   10.636 -6.493111 16.54153 
1 1 1  -11  -39   11 o   41.701   13.511   24.114   14.751   24.114   14.751   0.0000   0.0000   41.701   13.511  ?   ?  0.000000 13.51097 
1 1 1  -11  -39   12 o   55.781   8.5722   39.244   10.612   31.163   16.814   44.594   13.680   46.193   14.362   58.183   10.649 -11.99009 17.87880 
1 1 1  -11  -39   13 o   27.275   10.120   8.3900   8.4199   31.956   14.026  -4.8885   10.528   47.473   12.657   20.981   9.6280 26.49227 15.90285 
1 1 1  -11  -39   14 o   36.572   10.822   18.261   9.7107   37.235   17.550   9.8892   11.658   49.348   14.534   29.913   11.707 19.43492 18.66303 
1 1 1  -11  -39   15 o   42.499   12.956   26.721   13.765   0.0000   0.0000   26.721   13.765  ?   ?    42.499   12.956 0.000000 12.95555 
1 1 1  -11  -39   17 o   22.228   9.4971   2.3992   8.5716   15.346   13.276  -6.8555   11.225   33.138   12.618   20.388   9.5540 12.74989 15.82728 
1 1 1  -11  -39   18 o   37.526   11.215   20.842   10.388   7.7521   17.311   28.208   12.986   29.849   13.117   42.574   12.493 -12.72493 18.11384 
1 1 1  -11  -39   19 o   0.0000   0.0000 -24.1722   5.9628   0.0000   0.0000 -24.1722   5.9628  ?   ?    0.0000   0.0000 0.000000 0.000000 
1 1 1  -11  -39   20 o   52.296   10.258   39.598   11.859   39.582   19.244   39.608   15.058   44.793   15.448   48.687   13.174 -3.893738 20.30267 
1 1 1  -11  -39   21 o   26.380   12.012   3.7342   15.973   3.7342   15.973   0.0000   0.0000   26.380   12.012  ?   ?  0.000000 12.01157 
1 1 1  -11  -39   22 o   25.642   11.393   5.3935   13.413   5.3935   13.413   0.0000   0.0000   25.642   11.393  ?   ?  0.000000 11.39342 
1 1 1  -11  -38    1 o  133.957   10.295  216.042   31.373  216.042   31.373   0.0000   0.0000  133.957   10.295  ?   ?  0.000000 10.29514 
1 1 1  -11  -38    2 o   69.673   12.084   60.584   18.602   60.584   18.602   0.0000   0.0000   69.673   12.084  ?   ?  0.000000 12.08421 
1 1 1  -11  -38    3 o   29.366   10.874   8.5424   9.7130   11.301   12.802   4.8004   14.910   33.461   12.466   30.965   12.832 2.495817 17.89084 
1 1 1  -11  -38    4 o   33.301   11.364   12.778   10.405   3.9554   12.526   32.414   18.688   28.463   11.776   49.913   15.071 -21.44934 19.12599 
1 1 1  -11  -38    5 o   40.047   14.210   18.772   16.353   0.0000   0.0000   18.772   16.353  ?   ?    40.047   14.210 0.000000 14.20980 
1 1 1  -11  -38    6 o   85.987   12.656   93.557   24.202   0.0000   0.0000   93.557   24.202  ?   ?    85.987   12.656 0.000000 12.65599 
1 1 1  -11  -38    7 o  133.463   7.1047  210.760   21.659  209.480   31.026  211.977   30.250  130.731   10.439  131.790   10.089 -1.059647 14.51792 
1 1 1  -11  -38    8 o   45.805   11.712   27.075   12.344   18.320   15.635   41.565   20.115   39.062   13.891   55.230   15.341 -16.16811 20.69516 
1 1 1  -11  -38    9 o   72.670   7.8751   63.751   12.910   63.841   18.994   63.674   17.600   70.374   12.216   70.887   11.202 -0.5134659 16.57511 
1 1 1  -11  -38   10 o   19.124   8.6392  -3.4304   8.0668   4.2053   11.548 -10.7080   11.274   27.264   11.295   20.042   9.4488 7.221735 14.72633 
1 1 1  -11  -38   11 o   35.095   10.734   15.726   9.4383   28.784   13.806   4.2690   12.932   46.298   12.651   28.294   11.855 18.00334 17.33773 
1 1 1  -11  -38   12 o   41.775   14.882   23.355   17.953   23.355   17.953   0.0000   0.0000   41.775   14.882  ?   ?  0.000000 14.88174 
1 1 1  -11  -38   13 o   97.747   12.062  126.143   26.456  126.143   26.456   0.0000   0.0000   97.747   12.062  ?   ?  0.000000 12.06231 
1 1 1  -11  -38   14 o   29.463   10.668   10.189   9.2675   14.592   14.159   6.8878   12.258   34.642   13.068   28.809   11.754 5.832907 17.57623 
1 1 1  -11  -38   15 o   22.789   10.824 -13.2679   15.320 -13.2679   15.320   0.0000   0.0000   22.789   10.824  ?   ?  0.000000 10.82363 
1 1 1  -11  -38   16 o   41.936   12.913   25.416   13.632   0.0000   0.0000   25.416   13.632  ?   ?    41.936   12.913 0.000000 12.91349 
1 1 1  -11  -38   17 o   58.060   11.126   46.360   14.269   0.0000   0.0000   46.360   14.269  ?   ?    58.060   11.126 0.000000 11.12565 
1 1 1  -11  -38   18 o   28.058   11.504   7.6864   11.814   0.0000   0.0000   7.6864   11.814  ?   ?    28.058   11.504 0.000000 11.50407 
1 1 1  -11  -38   19 f   31.428   11.084   13.658   9.9370   8.2027   17.101   16.439   12.210   30.370   13.197   33.754   12.242 -3.383459 18.00053 
1 1 1  -11  -38   20 o   25.517   10.392   6.6342   9.5614  -1.0370   16.493   10.517   11.735   26.110   12.007   29.086   11.630 -2.975521 16.71608 
1 1 1  -11  -38   21 o   39.152   12.895   25.300   13.409   0.0000   0.0000   25.300   13.409  ?   ?    39.152   12.895 0.000000 12.89463 
1 1 1  -11  -38   22 f   41.755   15.114   34.457   18.599   34.457   18.599   0.0000   0.0000   41.755   15.114  ?   ?  0.000000 15.11365 
1 1 1  -11  -38   23 o   33.068   13.026   18.769   14.511   18.769   14.511   0.0000   0.0000   33.068   13.026  ?   ?  0.000000 13.02550 
1 1 1  -11  -37    1 o   79.545   8.0719   74.832   14.516   61.179   20.189   89.442   20.885   70.109   13.042   86.049   10.826 -15.94014 16.94981 
1 1 1  -11  -37    2 o   64.817   12.626   52.332   18.087   52.332   18.087   0.0000   0.0000   64.817   12.626  ?   ?  0.000000 12.62627 
1 1 1  -11  -37    3 o   24.552   11.230  -8.3574   14.168   0.0000   0.0000  -8.3574   14.168  ?   ?    24.552   11.230 0.000000 11.23016 
1 1 1  -11  -37    4 o   72.000   8.3959   61.775   13.598   59.158   18.876   64.599   19.607   68.958   12.396   72.175   12.290 -3.216797 17.45581 
1 1 1  -11  -37    5 o   57.329   17.298   43.211   24.626   0.0000   0.0000   43.211   24.626  ?   ?    57.329   17.298 0.000000 17.29799 
1 1 1  -11  -37    6 o   45.401   16.950   22.840   23.690   0.0000   0.0000   22.840   23.690  ?   ?    45.401   16.950 0.000000 16.94985 
1 1 1  -11  -37    7 o   84.524   14.729   91.769   27.503   0.0000   0.0000   91.769   27.503  ?   ?    84.524   14.729 0.000000 14.72879 
1 1 1  -11  -37    8 o   87.137   11.172   93.544   21.804   93.544   21.804   0.0000   0.0000   87.137   11.172  ?   ?  0.000000 11.17200 
1 1 1  -11  -37    9 o   36.619   11.047   16.635   10.044   10.855   14.401   22.110   14.016   33.924   13.085   41.859   13.127 -7.935623 18.53510 
1 1 1  -11  -37   10 o   63.530   7.9600   48.623   11.339   47.530   17.611   49.398   14.820   60.500   13.079   62.896   10.658 -2.396244 16.87217 
1 1 1  -11  -37   11 o   71.834   8.2744   62.433   13.377   60.955   20.927   63.454   17.395   67.925   13.908   71.040   11.039 -3.115814 17.75691 
1 1 1  -11  -37   12 o   25.424   10.527   3.3449   10.021   22.864   16.855  -7.3288   12.464   42.113   14.460   22.644   10.422 19.46833 17.82471 
1 1 1  -11  -37   13 o   61.903   14.924   53.287   20.929   53.287   20.929   0.0000   0.0000   61.903   14.924  ?   ?  0.000000 14.92353 
1 1 1  -11  -37   15 o   87.124   7.8243   92.737   15.461   96.343   24.330   90.294   20.024   84.575   12.961   83.834   10.660 0.7414932 16.78166 
1 1 1  -11  -37   16 f   19.644   8.8764  -3.0745   8.5225  -3.8954   12.987  -2.4537   11.295   24.013   10.893   23.014   10.324 0.9988899 15.00863 
1 1 1  -11  -37   17 o   21.035   9.7075  -5.8073   10.916   0.0000   0.0000  -5.8073   10.916  ?   ?    21.035   9.7075 0.000000 9.707485 
1 1 1  -11  -37   18 o   35.827   11.816   17.669   11.258   0.0000   0.0000   17.669   11.258  ?   ?    35.827   11.816 0.000000 11.81583 
1 1 1  -11  -37   19 o   19.752   8.9925  -3.2214   8.9489  -1.0065   15.806  -4.2663   10.857   26.695   12.073   21.318   9.7805 5.376978 15.53745 
1 1 1  -11  -37   20 o   22.449   9.4359   3.0439   8.2318   5.6004   16.221   2.1571   9.5534   29.207   12.770   23.067   9.9436 6.140026 16.18441 
1 1 1  -11  -37   21 o   34.486   11.209   17.272   10.148   9.7855   16.997   21.420   12.651   30.830   13.276   37.384   12.531 -6.554747 18.25612 
1 1 1  -11  -37   22 o   42.323   11.139   26.640   10.953   37.520   18.117   20.373   13.750   45.670   14.985   35.754   12.987 9.916721 19.83015 
1 1 1  -11  -37   23 o   21.657   10.123  -4.7460   12.469  -4.7460   12.469   0.0000   0.0000   21.657   10.123  ?   ?  0.000000 10.12286 
1 1 1  -11  -37   24 o   52.601   15.562   53.913   20.083   53.913   20.083   0.0000   0.0000   52.601   15.562  ?   ?  0.000000 15.56237 
1 1 1  -11  -36    1 o   98.743   7.3188  114.030   16.449  106.676   23.367  121.254   23.160   94.308   11.015  100.942   10.146 -6.633896 14.97608 
1 1 1  -11  -36    2 o   61.349   9.2554   45.110   12.612   37.124   17.352   54.054   18.363   54.405   13.872   66.221   12.556 -11.81569 18.71048 
1 1 1  -11  -36    3 o   84.200   11.127   85.514   20.952   85.514   20.952   0.0000   0.0000   84.200   11.127  ?   ?  0.000000 11.12665 
1 1 1  -11  -36    4 o   62.866   8.6459   47.138   12.130   45.995   15.961   48.701   18.664   61.125   11.818   62.407   13.443 -1.282642 17.89965 
1 1 1  -11  -36    5 o   49.809   10.669   30.509   11.815   22.843   15.974   39.770   17.556   43.553   14.056   56.170   13.748 -12.61703 19.66103 
1 1 1  -11  -36    6 o  103.898   7.8456  126.991   18.549  127.499   23.444  126.141   30.328  103.281   10.028  101.144   13.410 2.137375 16.74492 
1 1 1  -11  -36    7 o   71.369   7.7470   60.309   12.472   83.931   18.823   41.823   16.651   83.521   10.032   57.653   12.919 25.86848 16.35662 
1 1 1  -11  -36    8 f   53.793   13.561   36.847   16.716   0.0000   0.0000   36.847   16.716  ?   ?    53.793   13.561 0.000000 13.56124 
1 1 1  -11  -36    9 o   72.272   8.2660   62.301   13.449   66.778   19.185   57.975   18.858   73.465   11.791   68.024   12.556 5.440636 17.22382 
1 1 1  -11  -36   10 o  123.133   7.0302  178.227   19.762  164.965   28.424  190.638   27.495  116.520   10.762  126.038   9.5880 -9.517784 14.41389 
1 1 1  -11  -36   11 o   87.171   7.5409   90.182   14.921   82.247   23.507   95.536   19.310   80.493   13.196   88.807   9.6395 -8.314117 16.34194 
1 1 1  -11  -36   12 o   46.126   11.290   27.060   11.840   33.351   18.450   22.655   15.439   50.213   14.932   42.387   13.829 7.826366 20.35165 
1 1 1  -11  -36   13 o  109.853   11.599  151.043   28.769  151.043   28.769   0.0000   0.0000  109.853   11.599  ?   ?  0.000000 11.59873 
1 1 1  -11  -36   14 o   68.041   13.048   60.714   19.612   60.714   19.612   0.0000   0.0000   68.041   13.048  ?   ?  0.000000 13.04790 
1 1 1  -11  -36   15 o   90.332   12.765  106.731   25.699  106.731   25.699   0.0000   0.0000   90.332   12.765  ?   ?  0.000000 12.76547 
1 1 1  -11  -36   17 o   41.936   10.524   23.126   10.100   17.389   18.273   25.651   12.120   37.960   14.713   43.612   11.827 -5.652588 18.87747 
1 1 1  -11  -36   18 o   51.992   10.503   35.620   12.087   61.077   19.696   20.244   15.308   65.991   13.476   38.635   13.744 27.35578 19.24845 
1 1 1  -11  -36   19 o   90.118   9.7866  104.790   19.894   0.0000   0.0000  104.790   19.894  ?   ?    90.118   9.7866 0.000000 9.786557 
1 1 1  -11  -36   20 o   40.384   11.304   22.761   10.876   12.504   18.169   28.489   13.578   33.928   14.122   44.267   12.712 -10.33901 19.00043 
1 1 1  -11  -36   21 o   18.888   8.7055  -4.4440   8.7399 -11.6424   15.163  -0.8626   10.695   22.631   10.754   22.624   10.105 0.7087708E-02 14.75699 
1 1 1  -11  -36   22 o   62.946   8.7464   52.006   12.281   82.490   20.654   35.337   15.274   75.067   12.437   47.477   13.433 27.59068 18.30679 
1 1 1  -11  -36   23 o   34.842   10.256   17.358   8.7406   11.412   14.463   20.779   10.971   30.532   12.644   37.178   11.607 -6.646442 17.16417 
1 1 1  -11  -36   24 o   24.141   11.291  -4.2012   15.547  -4.2012   15.547   0.0000   0.0000   24.141   11.291  ?   ?  0.000000 11.29051 
1 1 1  -11  -36   25 o   41.209   13.982   30.852   15.750   30.852   15.750   0.0000   0.0000   41.209   13.982  ?   ?  0.000000 13.98221 
1 1 1  -11  -36   26 o   29.126   12.695   10.777   15.924   10.777   15.924   0.0000   0.0000   29.126   12.695  ?   ?  0.000000 12.69457 
1 1 1  -11  -35    1 o   50.975   9.1568   31.250   10.307   40.373   13.286   17.462   16.334   57.786   10.412   40.232   14.209 17.55406 17.61545 
1 1 1  -11  -35    2 o   36.485   11.336   15.732   10.477   15.104   13.967   16.540   15.845   37.431   13.145   39.355   13.985 -1.923717 19.19324 
1 1 1  -11  -35    3 o   57.502   9.6146   39.758   12.227   37.051   16.679   42.902   17.977   54.579   13.425   58.713   13.620 -4.134922 19.12408 
1 1 1  -11  -35    4 o   71.596   11.926   62.400   18.887   62.400   18.887   0.0000   0.0000   71.596   11.926  ?   ?  0.000000 11.92648 
1 1 1  -11  -35    5 o  153.805   10.343  280.319   36.257  280.319   36.257   0.0000   0.0000  153.805   10.343  ?   ?  0.000000 10.34319 
1 1 1  -11  -35    6 o   72.353   11.989   63.916   19.189   63.916   19.189   0.0000   0.0000   72.353   11.989  ?   ?  0.000000 11.98856 
1 1 1  -11  -35    7 o  201.262   7.4350  472.588   34.245  481.812   49.774  464.297   47.189  201.260   10.828  197.810   10.443 3.450577 15.04342 
1 1 1  -11  -35    8 o  168.997   7.0971  333.098   27.434  315.938   39.439  349.186   38.186  162.849   10.622  171.746   9.7387 -8.896667 14.41097 
1 1 1  -11  -35    9 o  246.764   11.354  729.552   64.054   0.0000   0.0000  729.552   64.054  ?   ?   246.764   11.354 0.000000 11.35358 
1 1 1  -11  -35   10 o   38.593   11.091   18.300   10.333   28.866   14.108   6.0772   15.175   47.924   12.656   32.107   13.086 15.81675 18.20508 
1 1 1  -11  -35   11 o   41.784   11.228   21.744   10.984   5.3083   15.077   40.336   16.035   31.527   12.969   56.532   12.686 -25.00462 18.14154 
1 1 1  -11  -35   12 o   91.311   12.329  103.342   25.148  103.342   25.148   0.0000   0.0000   91.311   12.329  ?   ?  0.000000 12.32875 
1 1 1  -11  -35   13 o  101.397   7.6620  121.840   17.678  150.684   26.872   99.832   23.473  111.189   10.673   89.794   11.680 21.39553 15.82209 
1 1 1  -11  -35   14 o   36.007   11.095   16.017   10.062   16.021   16.123   16.015   12.877   38.037   14.024   36.768   12.639 1.268578 18.87846 
1 1 1  -11  -35   16 o   58.106   13.947   45.443   18.341   45.443   18.341   0.0000   0.0000   58.106   13.947  ?   ?  0.000000 13.94680 
1 1 1  -11  -35   17 o   53.413   10.292   36.402   12.145   47.877   19.871   29.559   15.345   58.638   14.787   46.660   13.549 11.97824 20.05546 
1 1 1  -11  -35   18 o   42.531   10.644   23.654   10.352   37.896   18.781   17.439   12.406   51.516   14.998   36.802   12.410 14.71413 19.46625 
1 1 1  -11  -35   19 o   93.112   7.6477  105.871   16.181  125.746   25.355   92.216   21.016   97.929   11.514   84.042   11.186 13.88694 16.05296 
1 1 1  -11  -35   20 o   32.465   12.249   12.535   12.442   0.0000   0.0000   12.535   12.442  ?   ?    32.465   12.249 0.000000 12.24927 
1 1 1  -11  -35   21 f   40.446   11.282   22.613   10.854   18.410   17.994   25.018   13.609   37.193   14.548   41.671   12.915 -4.477367 19.45358 
1 1 1  -11  -35   22 o   52.947   8.7877   36.345   10.293   25.695   16.577   43.026   13.130   40.994   14.327   56.340   10.554 -15.34667 17.79419 
1 1 1  -11  -35   23 o   35.354   11.423   17.861   10.548   25.514   17.509   13.503   13.214   39.924   14.632   32.154   12.498 7.770737 19.24328 
1 1 1  -11  -35   24 o   29.401   10.958   11.403   9.8923   5.6860   16.566   14.571   12.333   28.888   12.757   32.214   12.186 -3.325691 17.64229 
1 1 1  -11  -35   25 o   17.589   8.1796  -4.4617   7.9759   1.5712   12.210  -8.9517   10.534   24.228   10.811   18.667   8.8968 5.560757 14.00120 
1 1 1  -11  -35   26 o   25.213   11.597   0.0005   15.396   0.0005   15.396   0.0000   0.0000   25.213   11.597  ?   ?  0.000000 11.59676 
1 1 1  -11  -35   27 o   30.209   12.821   12.909   15.441   12.909   15.441   0.0000   0.0000   30.209   12.821  ?   ?  0.000000 12.82120 
1 1 1  -11  -34    1 o  122.648   7.0000  174.697   19.600  155.320   28.263  192.650   27.204  114.546   10.894  128.188   9.3210 -13.64206 14.33746 
1 1 1  -11  -34    2 o  114.268   7.0961  151.817   18.497  135.920   26.536  166.841   25.797  107.028   10.970  119.155   9.5232 -12.12656 14.52719 
1 1 1  -11  -34    3 o   53.566   9.0787   34.351   10.751   40.436   13.929   25.385   16.908   57.766   10.918   46.053   14.415 11.71278 18.08272 
1 1 1  -11  -34    4 o   47.929   10.615   28.006   11.355   25.857   15.381   30.580   16.835   46.100   13.614   49.836   14.104 -3.736000 19.60280 
1 1 1  -11  -34    5 o  117.321   10.250  162.774   27.290  162.774   27.290   0.0000   0.0000  117.321   10.250  ?   ?  0.000000 10.24962 
1 1 1  -11  -34    6 o  131.227   10.213  203.547   30.483  203.547   30.483   0.0000   0.0000  131.227   10.213  ?   ?  0.000000 10.21330 
1 1 1  -11  -34    7 o  141.197   6.6956  231.655   21.611  289.443   32.562  186.162   28.891  157.002   9.0859  125.417   10.135 31.58482 13.61143 
1 1 1  -11  -34    8 o   89.088   7.3981   92.934   14.973   91.096   21.378   94.704   20.977   87.124   10.945   89.017   10.480 -1.893173 15.15321 
1 1 1  -11  -34    9 o  185.867   7.1679  402.406   30.484  408.506   44.597  397.056   41.765  185.576   10.526  183.262   9.9789 2.314682 14.50443 
1 1 1  -11  -34   10 o  144.117   9.8163  246.035   32.237   0.0000   0.0000  246.035   32.237  ?   ?   144.117   9.8163 0.000000 9.816256 
1 1 1  -11  -34   12 o  128.907   6.8527  194.170   20.178  184.006   29.700  202.883   27.498  123.869   10.560  130.775   9.2316 -6.905998 14.02604 
1 1 1  -11  -34   13 o   25.806   10.922   1.3460   11.152 -17.7341   17.842   13.582   14.288   25.158   11.869   36.067   13.217 -10.90897 17.76415 
1 1 1  -11  -34   14 o   54.652   12.180   37.690   14.869   0.0000   0.0000   37.690   14.869  ?   ?    54.652   12.180 0.000000 12.17967 
1 1 1  -11  -34   15 o  102.417   7.6652  124.314   17.866  126.691   27.223  122.515   23.680  101.088   11.980  100.283   10.453 0.8044434 15.89937 
1 1 1  -11  -34   16 o   34.290   11.970   13.549   11.570   8.2733   18.462   16.961   14.847   34.915   14.355   38.127   13.539 -3.211960 19.73246 
1 1 1  -11  -34   17 o   23.041   10.703  -9.7702   13.601  -9.7702   13.601   0.0000   0.0000   23.041   10.703  ?   ?  0.000000 10.70342 
1 1 1  -11  -34   18 o   61.932   9.6623   47.858   13.270   75.834   21.063   29.444   17.089   76.420   12.451   46.621   14.476 29.79905 19.09405 
1 1 1  -11  -34   19 o   28.662   11.114   7.8306   10.430   29.569   17.748  -3.6373   12.891   46.182   14.807   24.390   10.978 21.79204 18.43302 
1 1 1  -11  -34   20 o   29.309   11.140   9.0387   10.335   25.597   17.393  -0.0000   12.850   42.965   14.691   25.804   11.321 17.16119 18.54723 
1 1 1  -11  -34   21 o   96.704   9.6164  118.769   21.036   0.0000   0.0000  118.769   21.036  ?   ?    96.704   9.6164 0.000000 9.616397 
1 1 1  -11  -34   22 o   53.319   9.4716   36.909   11.153   40.633   19.559   35.115   13.577   51.264   15.404   50.290   11.953 0.9742393 19.49814 
1 1 1  -11  -34   23 o   50.426   10.398   34.307   11.620   37.152   19.112   32.639   14.636   48.255   15.355   47.101   13.087 1.154766 20.17483 
1 1 1  -11  -34   24 o   30.959   10.791   12.784   9.4009   15.771   14.216   10.461   12.533   34.010   13.031   30.144   12.031 3.865788 17.73539 
1 1 1  -11  -34   25 o   69.465   8.4691   62.941   13.208   68.579   20.790   59.124   17.103   65.903   14.182   63.446   12.202 2.457165 18.70859 
1 1 1  -11  -34   26 o   22.851   9.5892   3.9071   8.4804   2.0909   12.700   5.3686   11.392   24.892   11.072   25.717   10.967 -0.8253250 15.58401 
1 1 1  -11  -34   27 o   37.670   14.285   25.440   16.972   25.440   16.972   0.0000   0.0000   37.670   14.285  ?   ?  0.000000 14.28534 
1 1 1  -11  -34   28 o   21.254   10.093  -7.5255   13.315  -7.5255   13.315   0.0000   0.0000   21.254   10.093  ?   ?  0.000000 10.09337 
1 1 1  -11  -33    1 o   81.134   9.9565   77.890   18.131   0.0000   0.0000   77.890   18.131  ?   ?    81.134   9.9565 0.000000 9.956542 
1 1 1  -11  -33    2 o  177.205   7.1632  363.939   29.039  331.196   42.085  393.698   40.121  167.771   11.003  183.539   9.5686 -15.76776 14.58165 
1 1 1  -11  -33    3 o   58.712   9.2820   41.089   12.078   24.491   16.660   59.477   17.536   45.468   14.319   70.380   11.247 -24.91116 18.20848 
1 1 1  -11  -33    4 f   88.434   6.5672   90.884   13.219  100.105   19.933   83.645   17.661   92.159   9.5740   84.228   9.3013 7.931053 13.34831 
1 1 1  -11  -33    5 o  143.474   6.6683  238.572   21.873  266.198   32.901  216.693   29.280  150.715   9.5720  135.960   9.4530 14.75525 13.45299 
1 1 1  -11  -33    6 o  112.775   10.272  150.162   26.265  150.162   26.265   0.0000   0.0000  112.775   10.272  ?   ?  0.000000 10.27182 
1 1 1  -11  -33    7 o   68.470   11.936   56.879   18.054   56.879   18.054   0.0000   0.0000   68.470   11.936  ?   ?  0.000000 11.93563 
1 1 1  -11  -33    8 o   86.696   6.8645   87.620   13.532   96.805   20.816   80.897   17.808   90.274   10.239   82.619   9.5797 7.655212 14.02160 
1 1 1  -11  -33    9 o   99.069   6.7169  114.250   15.165  112.491   23.143  115.574   20.075   97.220   10.553   99.067   8.9353 -1.847374 13.82776 
1 1 1  -11  -33   10 o  105.870   10.272  133.145   24.618  133.145   24.618   0.0000   0.0000  105.870   10.272  ?   ?  0.000000 10.27241 
1 1 1  -11  -33   11 o   24.491   11.125  -7.3021   13.599   0.0000   0.0000  -7.3021   13.599  ?   ?    24.491   11.125 0.000000 11.12466 
1 1 1  -11  -33   12 o  149.853   9.5119  265.287   32.508   0.0000   0.0000  265.287   32.508  ?   ?   149.853   9.5119 0.000000 9.511928 
1 1 1  -11  -33   13 o  194.813   10.344  450.995   46.030   0.0000   0.0000  450.995   46.030  ?   ?   194.813   10.344 0.000000 10.34386 
1 1 1  -11  -33   14 o   41.312   11.492   21.114   11.278   13.194   19.978   24.818   13.664   39.097   15.318   44.629   12.732 -5.531357 19.91865 
1 1 1  -11  -33   15 o   32.342   11.652   11.005   11.039   2.6722   16.008   18.561   15.243   30.945   13.091   39.959   13.750 -9.013739 18.98506 
1 1 1  -11  -33   16 o   48.215   11.699   29.308   12.798   27.960   20.289   30.199   16.493   47.306   15.869   48.545   14.032 -1.239555 21.18302 
1 1 1  -11  -33   17 o   72.165   9.0961   63.047   14.715   79.923   22.826   51.047   19.248   79.391   12.990   62.766   13.758 16.62497 18.92146 
1 1 1  -11  -33   18 o   37.917   13.948   16.190   15.934   16.190   15.934   0.0000   0.0000   37.917   13.948  ?   ?  0.000000 13.94796 
1 1 1  -11  -33   19 o   99.457   7.2129  117.967   16.334  129.321   24.629  109.051   21.823  101.866   10.707   93.735   10.327 8.130974 14.87535 
1 1 1  -11  -33   20 o  141.008   6.9357  237.082   22.351  277.695   33.444  204.301   30.047  149.823   9.7910  127.897   10.336 21.92603 14.23716 
1 1 1  -11  -33   21 o  133.033   7.2005  212.837   21.878  216.923   32.944  209.613   29.262  130.168   11.147  129.318   9.9470 0.8499756 14.93994 
1 1 1  -11  -33   22 o   59.647   12.273   48.241   16.222   0.0000   0.0000   48.241   16.222  ?   ?    59.647   12.273 0.000000 12.27293 
1 1 1  -11  -33   23 f   41.548   11.419   23.628   11.211   36.065   18.551   16.472   14.071   48.829   15.069   35.605   13.106 13.22359 19.97101 
1 1 1  -11  -33   24 o   23.798   10.086   2.7877   9.5334   4.0068   16.223   2.1446   11.783   29.280   12.787   25.341   10.983 3.938948 16.85614 
1 1 1  -11  -33   25 o   89.752   7.3953  100.531   15.081  105.116   24.030   97.551   19.371   85.650   12.616   85.554   10.069 0.9552765E-01 16.14159 
1 1 1  -11  -33   26 o   16.097   7.5886  -6.2463   7.2702   3.6048   14.262  -9.7047   8.4506   27.049   11.896   16.300   7.8222 10.74958 14.23694 
1 1 1  -11  -33   27 o   25.196   9.6745   7.4337   7.8468   14.103   12.531   3.1320   10.064   31.639   12.206   23.643   10.199 7.996519 15.90586 
1 1 1  -11  -33   28 f   31.626   13.021   14.308   15.216   14.308   15.216   0.0000   0.0000   31.626   13.021  ?   ?  0.000000 13.02084 
1 1 1  -11  -33   29 o   28.262   12.261   8.6043   14.711   8.6043   14.711   0.0000   0.0000   28.262   12.261  ?   ?  0.000000 12.26082 
1 1 1  -11  -32    1 o   65.221   12.051   51.366   17.355   0.0000   0.0000   51.366   17.355  ?   ?    65.221   12.051 0.000000 12.05141 
1 1 1  -11  -32    2 o   82.682   7.3518   79.659   13.790   66.133   18.946   94.894   20.109   74.349   11.486   89.744   9.9407 -15.39528 15.19023 
1 1 1  -11  -32    3 o  136.427   6.4981  215.332   20.264  262.964   31.012  179.838   26.770  150.171   9.0502  123.974   9.4916 26.19685 13.11476 
1 1 1  -11  -32    4 o   81.312   6.6122   76.853   12.219   97.633   19.895   64.268   15.484   91.065   9.6783   73.754   9.3688 17.31040 13.47005 
1 1 1  -11  -32    5 o  187.951   6.9672  409.014   29.967  496.160   44.711  337.937   40.379  206.173   9.4853  169.740   10.427 36.43271 14.09611 
1 1 1  -11  -32    6 o   66.145   6.9920   51.155   10.442   78.954   17.286   35.183   13.103   81.813   9.3862   53.869   10.983 27.94402 14.44746 
1 1 1  -11  -32    7 o   49.107   13.117   29.559   15.046   29.559   15.046   0.0000   0.0000   49.107   13.117  ?   ?  0.000000 13.11710 
1 1 1  -11  -32    8 o  240.726   11.429  683.190   62.890  683.190   62.890   0.0000   0.0000  240.726   11.429  ?   ?  0.000000 11.42882 
1 1 1  -11  -32    9 f  132.766   10.069  207.502   30.417  207.502   30.417   0.0000   0.0000  132.766   10.069  ?   ?  0.000000 10.06886 
1 1 1  -11  -32   10 o   37.781   9.8718   17.331   8.6430   28.680   14.009   10.356   10.982   48.281   12.545   32.147   11.617 16.13391 17.09726 
1 1 1  -11  -32   11 o  155.696   9.4696  284.819   33.639   0.0000   0.0000  284.819   33.639  ?   ?   155.696   9.4696 0.000000 9.469573 
1 1 1  -11  -32   12 o  249.140   11.289  736.197   64.308   0.0000   0.0000  736.197   64.308  ?   ?   249.140   11.289 0.000000 11.28898 
1 1 1  -11  -32   13 o   40.449   14.031   18.294   15.885   0.0000   0.0000   18.294   15.885  ?   ?    40.449   14.031 0.000000 14.03126 
1 1 1  -11  -32   14 o  140.114   6.7552  228.580   21.634  239.753   31.278  218.331   29.955  142.377   9.6399  135.820   9.6842 6.556564 13.66424 
1 1 1  -11  -32   15 o   57.822   9.9034   40.538   12.655   50.671   21.572   35.220   15.627   63.037   15.122   53.007   12.968 10.03007 19.92125 
1 1 1  -11  -32   16 o  130.649   7.1284  199.856   21.269  191.615   30.907  207.270   29.314  126.228   10.784  131.860   9.7670 -5.632339 14.54944 
1 1 1  -11  -32   17 o  120.869   7.4188  171.842   20.457  162.307   30.877  179.303   27.312  115.208   11.860  122.320   9.8225 -7.112244 15.39957 
1 1 1  -11  -32   18 o   28.509   11.487   5.3906   11.540   12.720   18.552   0.7647   14.738   37.568   14.749   28.764   12.374 8.803307 19.25263 
1 1 1  -11  -32   19 o  105.866   11.765  139.502   28.072  139.502   28.072   0.0000   0.0000  105.866   11.765  ?   ?  0.000000 11.76531 
1 1 1  -11  -32   20 o  139.653   7.2519  231.677   23.137  258.978   34.426  209.185   31.247  145.023   10.424  130.157   10.563 14.86653 14.84056 
1 1 1  -11  -32   21 o   46.415   11.736   28.221   12.493   35.476   19.671   23.317   16.173   50.454   15.508   42.174   14.169 8.279716 21.00601 
1 1 1  -11  -32   22 o   29.907   10.768   10.189   9.4266  -1.4388   14.453   18.797   12.436   26.712   11.850   38.019   12.412 -11.30707 17.16051 
1 1 1  -11  -32   23 o   31.745   12.275   10.797   12.695   0.0000   0.0000   10.797   12.695  ?   ?    31.745   12.275 0.000000 12.27491 
1 1 1  -11  -32   24 o   47.577   9.7227   29.509   10.246   6.9030   18.405   39.661   12.334   32.281   13.857   55.076   10.142 -22.79586 17.17181 
1 1 1  -11  -32   25 o   52.298   9.3230   35.582   10.767   26.010   18.219   40.720   13.348   41.662   14.974   54.811   11.005 -13.14880 18.58374 
1 1 1  -11  -32   26 o   20.655   9.2089  -1.1669   8.8391  -9.6411   14.850   3.4830   11.000   23.017   10.849   25.212   10.765 -2.194763 15.28373 
1 1 1  -11  -32   27 o   18.985   8.7301  -3.8954   8.7183   16.992   14.107 -16.8030   11.090   34.435   13.032   17.264   8.4407 17.17077 15.52649 
1 1 1  -11  -32   28 o   30.151   10.880   12.534   9.6292   8.8838   15.613   14.775   12.233   29.675   12.751   32.156   12.143 -2.481646 17.60772 
1 1 1  -11  -32   29 o   30.737   12.167   13.262   12.717   13.262   12.717   0.0000   0.0000   30.737   12.167  ?   ?  0.000000 12.16663 
1 1 1  -11  -32   30 o   29.756   12.667   11.310   15.148   11.310   15.148   0.0000   0.0000   29.756   12.667  ?   ?  0.000000 12.66652 
1 1 1  -11  -31    1 o   85.394   10.447   86.041   20.026   0.0000   0.0000   86.041   20.026  ?   ?    85.394   10.447 0.000000 10.44701 
1 1 1  -11  -31    2 o   46.027   9.3919   25.458   9.5738   0.0000   0.0000   25.458   9.5738  ?   ?    46.027   9.3919 0.000000 9.391917 
1 1 1  -11  -31    3 o   68.926   6.7928   55.344   10.594   78.521   17.564   42.091   13.282   81.686   9.5603   59.361   10.123 22.32498 13.92381 
1 1 1  -11  -31    4 o  178.152   6.8444  366.917   27.901  451.711   41.787  298.706   37.479  197.018   9.2781  159.834   10.283 37.18414 13.85034 
1 1 1  -11  -31    5 o   84.879   6.5155   83.613   12.581  111.216   20.091   65.809   16.136   97.458   9.0979   74.630   9.6579 22.82855 13.26829 
1 1 1  -11  -31    6 o  170.533   6.7597  336.375   26.374  406.763   39.468  279.586   35.451  186.844   9.2431  154.579   10.059 32.26535 13.66067 
1 1 1  -11  -31    7 f  106.006   6.3675  130.164   15.403  167.120   24.139  104.784   20.004  119.623   8.8654   94.459   9.3611 25.16487 12.89283 
1 1 1  -11  -31    8 o   68.813   11.568   56.990   17.602   56.990   17.602   0.0000   0.0000   68.813   11.568  ?   ?  0.000000 11.56807 
1 1 1  -11  -31    9 o  126.874   10.011  189.106   28.881  189.106   28.881   0.0000   0.0000  126.874   10.011  ?   ?  0.000000 10.01068 
1 1 1  -11  -31   10 o   78.001   6.5455   70.810   11.596   81.794   18.019   63.044   15.151   83.191   9.6256   72.992   9.2626 10.19904 13.35843 
1 1 1  -11  -31   11 o  101.386   8.9648  120.679   20.622   0.0000   0.0000  120.679   20.622  ?   ?   101.386   8.9648 0.000000 8.964787 
1 1 1  -11  -31   12 o  119.596   6.8362  166.179   18.664  164.279   26.270  168.115   26.523  118.081   9.7928  119.468   9.7695 -1.386780 13.83260 
1 1 1  -11  -31   13 o   41.495   14.004   19.618   15.799   0.0000   0.0000   19.618   15.799  ?   ?    41.495   14.004 0.000000 14.00425 
1 1 1  -11  -31   14 o   24.427   10.695  -2.1012   11.416   0.0000   0.0000  -2.1012   11.416  ?   ?    24.427   10.695 0.000000 10.69516 
1 1 1  -11  -31   15 f   58.859   8.3803   41.250   10.989   29.139   15.297   54.164   15.796   48.434   13.349   66.938   10.650 -18.50420 17.07689 
1 1 1  -11  -31   16 o  164.666   6.9601  315.888   26.214  333.551   38.251  300.246   35.997  167.802   9.9888  159.216   9.9116 8.585983 14.07181 
1 1 1  -11  -31   17 o   75.051   8.6007   66.988   14.531   94.650   23.737   50.410   18.376   88.005   12.084   63.472   13.065 24.53273 17.79663 
1 1 1  -11  -31   18 o  156.311   7.0146  285.920   25.072  316.852   37.102  259.924   34.013  162.884   9.9841  147.389   10.128 15.49585 14.22187 
1 1 1  -11  -31   19 o   95.348   7.3246  107.270   15.888  109.944   24.060  105.202   21.156   94.732   11.302   93.264   10.054 1.467575 15.12633 
1 1 1  -11  -31   20 o   62.930   13.738   51.381   19.261   51.381   19.261   0.0000   0.0000   62.930   13.738  ?   ?  0.000000 13.73760 
1 1 1  -11  -31   21 o   67.183   14.480   60.014   21.643   60.014   21.643   0.0000   0.0000   67.183   14.480  ?   ?  0.000000 14.48006 
1 1 1  -11  -31   22 o   29.003   11.401   7.3575   11.096   12.740   17.322   3.6119   14.450   35.988   14.214   29.349   12.427 6.639570 18.88063 
1 1 1  -11  -31   23 o   53.909   9.5568   36.658   11.378   48.822   16.375   25.303   15.822   60.850   12.164   43.276   13.991 17.57398 18.53930 
1 1 1  -11  -31   24 o   63.226   10.733   51.864   15.001   0.0000   0.0000   51.864   15.001  ?   ?    63.226   10.733 0.000000 10.73264 
1 1 1  -11  -31   25 o   48.534   9.7673   30.652   10.491   32.030   18.012   29.945   12.906   46.517   14.917   46.651   12.000 -0.1335182 19.14477 
1 1 1  -11  -31   26 o   48.311   14.659   35.508   17.651   35.508   17.651   0.0000   0.0000   48.311   14.659  ?   ?  0.000000 14.65947 
1 1 1  -11  -31   27 o   42.062   10.363   24.251   9.9259   4.5684   14.552   41.377   13.574   28.216   12.218   54.623   11.216 -26.40637 16.58520 
1 1 1  -11  -31   28 o   69.633   7.9600   62.022   12.478   64.942   20.071   60.182   15.932   64.905   13.908   65.731   10.958 -0.8259277 17.70640 
1 1 1  -11  -31   29 o   17.351   8.1281  -5.6348   8.1133 -18.8417   13.798   1.3448   10.031   19.214   9.3984   22.706   9.9809 -3.491470 13.70944 
1 1 1  -11  -31   30 o   53.494   14.813   49.967   18.787   49.967   18.787   0.0000   0.0000   53.494   14.813  ?   ?  0.000000 14.81332 
1 1 1  -11  -31   31 f   21.850   10.260  -5.3996   13.055  -5.3996   13.055   0.0000   0.0000   21.850   10.260  ?   ?  0.000000 10.25960 
1 1 1  -11  -30    1 o  169.652   6.6737  332.129   25.905  414.932   38.610  264.341   34.935  189.177   8.9282  150.620   10.177 38.55719 13.53840 
1 1 1  -11  -30    2 o  120.164   8.4916  167.762   23.241   0.0000   0.0000  167.762   23.241  ?   ?   120.164   8.4916 0.000000 8.491571 
1 1 1  -11  -30    3 o  208.948   9.9529  507.761   47.538   0.0000   0.0000  507.761   47.538  ?   ?   208.948   9.9529 0.000000 9.952931 
1 1 1  -11  -30    4 o  169.791   6.7378  332.917   26.174  405.576   39.186  274.391   35.169  186.862   9.1758  153.395   10.057 33.46767 13.61373 
1 1 1  -11  -30    5 f  139.850   6.4973  225.950   20.773  279.174   31.536  185.154   27.610  154.976   8.9142  125.945   9.6359 29.03124 13.12681 
1 1 1  -11  -30    6 o  118.474   6.4012  162.302   17.321  196.553   26.622  137.159   22.809  129.891   8.9960  108.336   9.2730 21.55431 12.91963 
1 1 1  -11  -30    7 o   74.529   11.173   66.216   18.502   66.216   18.502   0.0000   0.0000   74.529   11.173  ?   ?  0.000000 11.17337 
1 1 1  -11  -30    8 o  174.488   6.7965  352.076   27.134  455.255   40.557  268.465   36.509  197.831   8.9660  151.341   10.590 46.48993 13.87566 
1 1 1  -11  -30    9 f  162.245   6.6549  304.470   24.699  342.091   36.657  273.188   33.426  171.251   9.3732  152.919   9.5833 18.33223 13.40508 
1 1 1  -11  -30   11 o  176.398   6.8413  360.310   27.613  443.220   41.176  292.557   37.223  194.881   9.2431  157.870   10.342 37.01038 13.87058 
1 1 1  -11  -30   12 o  141.489   6.5488  231.882   21.184  290.028   32.312  188.051   28.054  157.580   8.9819  126.557   9.7447 31.02337 13.25266 
1 1 1  -11  -30   13 o   19.173   8.6982  -4.7069   8.2819  -1.6371   12.100  -7.4126   11.360   25.500   11.091   21.979   10.054 3.520342 14.96960 
1 1 1  -11  -30   14 o   29.120   11.755   4.7996   12.109   0.0000   0.0000   4.7996   12.109  ?   ?    29.120   11.755 0.000000 11.75489 
1 1 1  -11  -30   15 o   27.723   11.432   3.1399   11.755   0.0000   0.0000   3.1399   11.755  ?   ?    27.723   11.432 0.000000 11.43234 
1 1 1  -11  -30   16 o   93.397   7.2890  101.994   15.483  129.169   21.845   74.562   21.948  104.599   9.2037   78.115   12.691 26.48454 15.67742 
1 1 1  -11  -30   17 o  234.438   7.8620  641.860   42.193  574.103   60.300  706.860   59.060  218.976   12.059  244.228   10.574 -25.25189 16.03804 
1 1 1  -11  -30   18 o  138.066   7.2790  222.809   22.957  261.309   34.326  191.651   30.880  148.227   10.163  126.570   10.744 21.65778 14.78933 
1 1 1  -11  -30   19 o  105.727   7.6715  131.545   18.467  150.753   27.870  116.511   24.657  111.738   11.024   98.047   11.169 13.69076 15.69286 
1 1 1  -11  -30   20 o   42.659   12.025   22.798   12.263   18.946   19.151   25.475   15.966   41.574   15.291   45.069   13.992 -3.494724 20.72696 
1 1 1  -11  -30   21 o   26.783   11.772  -1.8306   13.950  -1.8306   13.950   0.0000   0.0000   26.783   11.772  ?   ?  0.000000 11.77176 
1 1 1  -11  -30   23 o   40.385   11.785   21.088   11.584   35.343   17.708   10.423   15.317   50.975   14.478   33.690   13.347 17.28533 19.69148 
1 1 1  -11  -30   24 o   39.480   10.346   20.112   9.4748   40.176   14.657   5.7100   12.418   55.261   11.921   28.751   11.792 26.51013 16.76759 
1 1 1  -11  -30   25 o   31.171   12.138   9.9563   12.481   0.0000   0.0000   9.9563   12.481  ?   ?    31.171   12.138 0.000000 12.13826 
1 1 1  -11  -30   26 o   48.006   13.032   32.483   14.706   0.0000   0.0000   32.483   14.706  ?   ?    48.006   13.032 0.000000 13.03179 
1 1 1  -11  -30   27 o   56.718   8.7074   41.034   10.960   40.048   18.119   41.603   13.764   51.416   14.659   55.348   11.232 -3.932201 18.46748 
1 1 1  -11  -30   28 o   90.850   7.5647  103.061   15.612  120.500   23.762   89.815   20.709   93.859   11.268   80.662   11.527 13.19742 16.11976 
1 1 1  -11  -30   29 o   36.498   10.828   18.911   9.7113   51.131   16.480   1.7725   12.020   58.818   12.602   24.806   10.914 34.01281 16.67098 
1 1 1  -11  -30   30 o   40.217   14.354   27.286   16.709   27.286   16.709   0.0000   0.0000   40.217   14.354  ?   ?  0.000000 14.35381 
1 1 1  -11  -30   31 o   74.017   12.252   82.647   20.063   82.647   20.063   0.0000   0.0000   74.017   12.252  ?   ?  0.000000 12.25211 
1 1 1  -11  -29    1 o  302.104   12.130  1062.69   83.837   0.0000   0.0000  1062.69   83.837  ?   ?   302.104   12.130 0.000000 12.13004 
1 1 1  -11  -29    2 o  224.449   7.3847  581.221   37.945  721.648   55.970  461.777   51.619  249.525   9.8037  199.117   11.356 50.40805 15.00207 
1 1 1  -11  -29    3 o   86.545   8.1886   87.213   16.053   0.0000   0.0000   87.213   16.053  ?   ?    86.545   8.1886 0.000000 8.188608 
1 1 1  -11  -29    4 o  265.901   11.250  823.170   68.422   0.0000   0.0000  823.170   68.422  ?   ?   265.901   11.250 0.000000 11.25019 
1 1 1  -11  -29    5 o   86.228   6.5054   86.126   12.764  118.014   20.336   65.395   16.397  100.620   8.9082   74.490   9.8427 26.13038 13.27533 
1 1 1  -11  -29    6 o   96.731   10.067  109.716   21.998  109.716   21.998   0.0000   0.0000   96.731   10.067  ?   ?  0.000000 10.06711 
1 1 1  -11  -29    7 o  179.661   6.8321  372.760   28.088  479.719   42.000  286.223   37.779  203.304   9.0343  156.539   10.590 46.76508 13.91989 
1 1 1  -11  -29    8 o  151.284   6.5831  264.402   22.776  337.248   34.334  207.152   30.438  170.392   8.8199  133.143   10.046 37.24911 13.36868 
1 1 1  -11  -29    9 o  255.595   11.049  763.676   64.587   0.0000   0.0000  763.676   64.587  ?   ?   255.595   11.049 0.000000 11.04890 
1 1 1  -11  -29   10 o  304.330   8.6541  1074.91   60.315  1297.68   87.507  873.293   83.249  332.858   11.485  271.917   13.396 60.94089 17.64557 
1 1 1  -11  -29   11 o  150.011   10.038  263.373   34.322  263.373   34.322   0.0000   0.0000  150.011   10.038  ?   ?  0.000000 10.03823 
1 1 1  -11  -29   12 o  206.702   7.1854  494.791   33.996  605.088   50.293  401.987   46.133  227.691   9.6571  185.022   10.925 42.66875 14.58139 
1 1 1  -11  -29   13 f   71.756   6.8684   60.067   11.161   91.406   18.763   42.909   13.884   88.091   9.4382   59.741   10.522 28.35006 14.13455 
1 1 1  -11  -29   14 o   65.944   7.6147   51.061   11.300   50.428   15.850   51.715   16.115   64.702   11.085   65.530   11.125 -0.8283768 15.70436 
1 1 1  -11  -29   15 o   27.052   11.296   2.0507   11.678   0.0000   0.0000   2.0507   11.678  ?   ?    27.052   11.296 0.000000 11.29560 
1 1 1  -11  -29   16 o  163.695   9.8709  315.143   36.870   0.0000   0.0000  315.143   36.870  ?   ?   163.695   9.8709 0.000000 9.870923 
1 1 1  -11  -29   17 o  171.660   7.0887  342.652   27.836  362.598   40.020  323.960   38.741  175.374   9.9959  165.616   10.254 9.757217 14.32024 
1 1 1  -11  -29   18 o   98.031   6.9793  112.178   15.582  146.042   22.959   83.260   21.217  111.270   9.0796   83.044   11.449 28.22679 14.61234 
1 1 1  -11  -29   19 o   94.405   7.5401  104.563   16.183  128.521   25.516   88.443   20.930  103.501   10.918   85.679   10.903 17.82146 15.42991 
1 1 1  -11  -29   20 o   37.270   12.197   16.363   12.005   1.3313   18.509   27.279   15.773   32.460   13.914   46.701   13.785 -14.24163 19.58668 
1 1 1  -11  -29   21 o  153.090   7.2107  274.939   25.235  264.314   37.300  283.906   34.268  147.814   11.088  154.129   9.7484 -6.315384 14.76427 
1 1 1  -11  -29   23 o   78.408   13.059   78.886   22.649   78.886   22.649   0.0000   0.0000   78.408   13.059  ?   ?  0.000000 13.05942 
1 1 1  -11  -29   24 o   47.149   10.307   28.260   10.829   38.637   17.692   22.042   13.695   53.441   14.201   41.234   12.982 12.20674 19.24049 
1 1 1  -11  -29   25 o   50.671   10.464   32.955   11.752   33.975   18.194   32.224   15.394   49.381   14.861   48.722   13.377 0.6596565 19.99510 
1 1 1  -11  -29   26 o   26.271   10.705   4.9807   10.152   0.0000   0.0000   4.9807   10.152  ?   ?    26.271   10.705 0.000000 10.70480 
1 1 1  -11  -29   27 o   33.714   12.486   13.934   12.806   0.0000   0.0000   13.934   12.806  ?   ?    33.714   12.486 0.000000 12.48582 
1 1 1  -11  -29   28 o   25.597   9.9429   6.5224   8.3584   13.544   15.126   3.4358   10.029   33.790   13.302   24.729   10.406 9.061001 16.88847 
1 1 1  -11  -29   29 o   35.301   12.986   17.331   13.812   17.331   13.812   0.0000   0.0000   35.301   12.986  ?   ?  0.000000 12.98582 
1 1 1  -11  -29   30 o   20.041   8.6058   1.2533   7.1034 -13.9883   11.674   10.213   8.9510   18.624   9.0017   28.414   10.454 -9.790791 13.79523 
1 1 1  -11  -29   31 o   31.829   10.489   14.306   8.8725   22.646   12.679   6.3020   12.421   38.215   12.536   27.021   11.485 11.19421 17.00140 
1 1 1  -11  -29   32 o   22.889   10.290   0.0001   11.288   0.0001   11.288   0.0000   0.0000   22.889   10.290  ?   ?  0.000000 10.29028 
1 1 1  -11  -29   33 o   31.951   12.491   15.788   13.259   15.788   13.259   0.0000   0.0000   31.951   12.491  ?   ?  0.000000 12.49080 
1 1 1  -11  -28    1 o  172.825   9.2823  345.784   36.641   0.0000   0.0000  345.784   36.641  ?   ?   172.825   9.2823 0.000000 9.282328 
1 1 1  -11  -28    2 o  235.213   7.5881  637.946   40.863  676.628   59.630  603.700   56.108  241.520   10.797  228.117   10.759 13.40364 15.24296 
1 1 1  -11  -28    3 o  139.137   6.4873  223.211   20.635  218.819   30.619  226.864   27.930  137.240   9.7968  139.939   8.7501 -2.698944 13.13551 
1 1 1  -11  -28    4 o  170.093   9.2063  335.197   35.764   0.0000   0.0000  335.197   35.764  ?   ?   170.093   9.2063 0.000000 9.206288 
1 1 1  -11  -28    6 o  137.875   6.4898  219.323   20.455  269.390   31.001  180.720   27.221  152.424   8.9108  124.611   9.6031 27.81290 13.10046 
1 1 1  -11  -28    7 o  296.284   8.4861  1015.06   57.579  1235.10   83.629  816.742   79.395  325.805   11.214  264.100   13.155 61.70532 17.28595 
1 1 1  -11  -28    8 o  160.915   9.0684  300.633   33.317   0.0000   0.0000  300.633   33.317  ?   ?   160.915   9.0684 0.000000 9.068386 
1 1 1  -11  -28    9 o   80.555   6.4704   75.250   11.848   79.243   19.257   72.817   15.030   81.936   10.493   78.910   8.4396 3.026070 13.46551 
1 1 1  -11  -28   10 o  157.055   6.6063  284.913   23.732  380.786   35.755  209.410   31.730  181.145   8.6350  133.786   10.428 47.35915 13.53907 
1 1 1  -11  -28   11 o  113.891   6.3652  150.021   16.553  183.139   25.635  126.339   21.678  125.351   8.9803  103.952   9.1913 21.39889 12.85011 
1 1 1  -11  -28   12 o   47.593   13.148   27.495   14.819   27.495   14.819   0.0000   0.0000   47.593   13.148  ?   ?  0.000000 13.14775 
1 1 1  -11  -28   13 o  259.959   11.834  794.323   70.337  794.323   70.337   0.0000   0.0000  259.959   11.834  ?   ?  0.000000 11.83377 
1 1 1  -11  -28   14 o   78.850   6.3607   72.236   11.400   78.183   17.882   68.164   14.797   81.340   9.7861   76.143   8.6291 5.197334 13.04715 
1 1 1  -11  -28   15 o  184.111   9.8046  396.674   41.233   0.0000   0.0000  396.674   41.233  ?   ?   184.111   9.8046 0.000000 9.804626 
1 1 1  -11  -28   16 o   69.743   7.7638   57.109   12.203   63.689   16.171   48.408   18.597   73.192   9.8907   62.752   13.339 10.43959 16.60557 
1 1 1  -11  -28   17 o   36.520   12.595   14.577   12.791   0.0000   0.0000   14.577   12.791  ?   ?    36.520   12.595 0.000000 12.59474 
1 1 1  -11  -28   18 o   17.177   8.1338  -9.9425   8.5274  -5.5041   10.896 -16.9593   13.700   22.200   10.033   21.364   10.172 0.8357792 14.28764 
1 1 1  -11  -28   19 o   34.897   11.483   13.961   10.635  -1.7204   14.345   33.098   15.846   27.676   12.056   51.567   13.313 -23.89153 17.96082 
1 1 1  -11  -28   20 o   22.938   9.9157  -0.7379   9.5525 -13.9642   16.878   5.4958   11.587   25.515   11.877   28.952   11.563 -3.436867 16.57602 
1 1 1  -11  -28   21 o  147.133   7.1806  253.135   24.147  280.913   35.623  229.524   32.843  153.515   10.180  138.579   10.414 14.93568 14.56334 
1 1 1  -11  -28   22 o  104.810   7.0050  128.939   16.734  145.342   24.820  115.269   22.659  110.039   9.9466   97.761   10.263 12.27776 14.29237 
1 1 1  -11  -28   23 o  102.940   11.371  130.254   26.386  130.254   26.386   0.0000   0.0000  102.940   11.371  ?   ?  0.000000 11.37056 
1 1 1  -11  -28   24 o   56.501   14.833   42.711   19.452   42.711   19.452   0.0000   0.0000   56.501   14.833  ?   ?  0.000000 14.83256 
1 1 1  -11  -28   25 o   91.467   7.7175  100.458   16.031   90.087   23.818  109.048   21.677   83.359   12.878   93.753   10.253 -10.39396 16.46128 
1 1 1  -11  -28   26 o   55.025   8.8373   37.632   10.770   49.363   16.118   28.168   14.477   61.456   11.870   45.701   13.127 15.75562 17.69770 
1 1 1  -11  -28   27 o   63.482   11.659   53.194   16.342   0.0000   0.0000   53.194   16.342  ?   ?    63.482   11.659 0.000000 11.65909 
1 1 1  -11  -28   29 o   23.653   9.3443   5.0094   7.4876  -5.0320   12.409   10.759   9.3896   22.743   10.443   29.687   10.740 -6.944336 14.97942 
1 1 1  -11  -28   30 o   25.908   10.022   7.1596   8.4648   13.302   12.371   1.7511   11.608   32.199   12.199   24.773   10.817 7.426012 16.30448 
1 1 1  -11  -28   31 o   41.624   13.030   26.717   13.815   0.0000   0.0000   26.717   13.815  ?   ?    41.624   13.030 0.000000 13.02964 
1 1 1  -11  -28   32 o   31.754   10.036   14.111   8.1776  -1.0582   12.871   24.380   10.590   23.869   10.835   40.850   11.045 -16.98093 15.47215 
1 1 1  -11  -28   33 o   34.841   13.516   19.375   15.431   19.375   15.431   0.0000   0.0000   34.841   13.516  ?   ?  0.000000 13.51637 
1 1 1  -11  -28   34 o   46.432   14.912   41.063   17.995   41.063   17.995   0.0000   0.0000   46.432   14.912  ?   ?  0.000000 14.91246 
1 1 1  -11  -27    1 o   87.437   11.521   89.936   22.533   0.0000   0.0000   89.936   22.533  ?   ?    87.437   11.521 0.000000 11.52149 
1 1 1  -11  -27    2 f  262.204   11.137  796.643   66.792   0.0000   0.0000  796.643   66.792  ?   ?   262.204   11.137 0.000000 11.13728 
1 1 1  -11  -27    3 o  108.664   6.4204  136.242   15.922  151.218   24.287  124.954   21.085  114.099   9.3678  103.712   8.9562 10.38748 12.96034 
1 1 1  -11  -27    4 o  143.711   9.9161  239.707   32.468  239.707   32.468   0.0000   0.0000  143.711   9.9161  ?   ?  0.000000 9.916077 
1 1 1  -11  -27    5 o  171.121   6.7617  337.455   26.473  387.170   39.479  296.836   35.685  182.862   9.4496  159.991   9.7762 22.87161 13.59668 
1 1 1  -11  -27    6 o  255.576   11.016  758.136   64.389   0.0000   0.0000  758.136   64.389  ?   ?   255.576   11.016 0.000000 11.01569 
1 1 1  -11  -27    7 f  162.604   9.1509  306.392   33.973   0.0000   0.0000  306.392   33.973  ?   ?   162.604   9.1509 0.000000 9.150862 
1 1 1  -11  -27    8 o  224.868   7.3750  583.376   37.967  689.579   55.529  490.145   52.027  243.870   9.9535  205.235   11.099 38.63541 14.90872 
1 1 1  -11  -27    9 o  275.251   8.1220  875.402   51.194  1096.82   74.589  678.205   70.391  307.285   10.604  240.785   12.798 66.49951 16.62072 
1 1 1  -11  -27   10 o  121.123   6.3155  169.405   17.475  193.532   26.225  150.136   23.437  129.034   8.9208  113.543   9.0798 15.49057 12.72879 
1 1 1  -11  -27   11 o  121.406   6.4311  170.306   17.835  230.557   27.313  125.521   23.548  140.929   8.4937  103.514   10.050 37.41548 13.15824 
1 1 1  -11  -27   12 o  110.108   6.4003  140.219   16.086  195.046   25.062  101.812   20.976  129.531   8.4868   93.093   9.9849 36.43800 13.10436 
1 1 1  -11  -27   13 o   54.964   11.647   36.607   14.218   36.607   14.218   0.0000   0.0000   54.964   11.647  ?   ?  0.000000 11.64658 
1 1 1  -11  -27   14 o  103.479   9.6664  125.605   22.665  125.605   22.665   0.0000   0.0000  103.479   9.6664  ?   ?  0.000000 9.666402 
1 1 1  -11  -27   15 o  113.206   6.3941  148.391   16.526  199.067   25.650  112.423   21.610  130.680   8.6101   97.773   9.7719 32.90771 13.02397 
1 1 1  -11  -27   16 o  177.620   7.0388  365.459   28.604  361.120   40.971  369.584   39.953  175.544   10.225  177.737   9.8440 -2.193100 14.19364 
1 1 1  -11  -27   17 o   69.259   7.8188   56.323   12.197   55.724   17.913   56.840   16.655   67.857   11.951   68.832   10.919 -0.9744568 16.18850 
1 1 1  -11  -27   18 o  192.104   10.162  433.513   44.594   0.0000   0.0000  433.513   44.594  ?   ?   192.104   10.162 0.000000 10.16229 
1 1 1  -11  -27   19 o  102.740   6.9555  122.922   16.286  125.103   23.867  121.023   22.278  102.716   10.273  101.188   9.7234 1.528969 14.14518 
1 1 1  -11  -27   20 o   88.809   7.5512   92.378   15.228   84.571   21.485  100.259   21.586   83.768   11.491   91.683   10.457 -7.915482 15.53669 
1 1 1  -11  -27   21 o  130.270   7.1872  198.024   21.380  223.284   31.647  176.814   28.999  137.185   10.135  121.852   10.483 15.33344 14.58096 
1 1 1  -11  -27   22 o   64.636   9.1209   50.121   13.140   40.763   18.484   59.683   18.682   56.644   14.249   69.558   12.159 -12.91410 18.73142 
1 1 1  -11  -27   23 f  147.286   7.1789  254.357   24.166  252.562   35.627  255.887   32.889  144.733   10.816  146.289   9.8649 -1.556656 14.63904 
1 1 1  -11  -27   24 o   54.424   14.941   38.888   19.205   38.888   19.205   0.0000   0.0000   54.424   14.941  ?   ?  0.000000 14.94098 
1 1 1  -11  -27   25 o  104.549   11.273  135.773   26.593  135.773   26.593   0.0000   0.0000  104.549   11.273  ?   ?  0.000000 11.27349 
1 1 1  -11  -27   26 o   19.814   8.9576  -3.7736   8.6912   5.6716   11.932 -14.4493   12.685   28.583   11.621   20.478   9.7608 8.104425 15.17622 
1 1 1  -11  -27   27 o   59.729   8.9089   44.300   11.826   49.011   18.953   41.296   15.134   59.747   14.071   55.881   12.160 3.866028 18.59741 
1 1 1  -11  -27   28 o   78.887   10.613   79.948   18.706   0.0000   0.0000   79.948   18.706  ?   ?    78.887   10.613 0.000000 10.61277 
1 1 1  -11  -27   29 o   62.412   11.806   52.569   16.274   0.0000   0.0000   52.569   16.274  ?   ?    62.412   11.806 0.000000 11.80637 
1 1 1  -11  -27   30 o   31.444   12.109   11.651   12.319   0.0000   0.0000   11.651   12.319  ?   ?    31.444   12.109 0.000000 12.10933 
1 1 1  -11  -27   31 o   29.530   9.9869   11.378   8.0348   23.644   12.855   3.5131   10.293   40.100   12.571   24.652   10.466 15.44838 16.35739 
1 1 1  -11  -27   32 o   28.554   10.581   10.336   9.1986   10.458   14.530   10.255   11.883   30.590   12.672   29.461   11.729 1.129572 17.26656 
1 1 1  -11  -27   33 o   23.707   10.884  -2.6602   13.473  -2.6602   13.473   0.0000   0.0000   23.707   10.884  ?   ?  0.000000 10.88381 
1 1 1  -11  -27   34 o   46.205   14.608   37.901   17.324   37.901   17.324   0.0000   0.0000   46.205   14.608  ?   ?  0.000000 14.60847 
1 1 1  -11  -27   35 o   20.525   9.7615  -7.7143   12.545  -7.7143   12.545   0.0000   0.0000   20.525   9.7615  ?   ?  0.000000 9.761493 
1 1 1  -11  -26    1 o  183.707   11.049  390.993   46.317   0.0000   0.0000  390.993   46.317  ?   ?   183.707   11.049 0.000000 11.04915 
1 1 1  -11  -26    4 o  162.008   6.6568  302.260   24.670  410.908   36.848  213.993   33.213  188.678   8.5413  135.684   10.766 52.99426 13.74251 
1 1 1  -11  -26    5 o  111.510   6.3351  143.397   16.128  169.758   24.165  122.222   21.657  121.049   8.7674  102.526   9.3160 18.52306 12.79276 
1 1 1  -11  -26    6 o  297.125   12.014  1024.77   81.662   0.0000   0.0000  1024.77   81.662  ?   ?   297.125   12.014 0.000000 12.01381 
1 1 1  -11  -26    7 f  321.751   12.642  1203.88   93.069   0.0000   0.0000  1203.88   93.069  ?   ?   321.751   12.642 0.000000 12.64248 
1 1 1  -11  -26    8 o  242.014   11.374  680.343   62.929  680.343   62.929   0.0000   0.0000  242.014   11.374  ?   ?  0.000000 11.37438 
1 1 1  -11  -26    9 o  334.185   9.2520  1291.26   70.811  1339.41  102.061  1246.57   98.329  338.874   13.163  326.908   13.147 11.96570 18.60413 
1 1 1  -11  -26   10 o   65.173   6.9785   49.475   10.264   66.625   16.964   39.570   12.892   75.206   10.094   57.640   10.126 17.56655 14.29756 
1 1 1  -11  -26   11 o   87.166   6.5155   87.977   12.925  105.767   20.436   76.116   16.687   95.129   9.4975   80.608   9.1946 14.52155 13.21907 
1 1 1  -11  -26   12 o   68.217   6.6414   54.122   10.255   62.846   16.046   48.099   13.333   72.988   9.8401   63.780   9.4005 9.208092 13.60870 
1 1 1  -11  -26   13 o  121.073   6.4037  169.389   17.711  193.447   27.284  151.869   23.283  128.860   9.2986  114.166   8.9679 14.69365 12.91851 
1 1 1  -11  -26   14 o  126.706   9.9415  187.710   28.646  187.710   28.646   0.0000   0.0000  126.706   9.9415  ?   ?  0.000000 9.941458 
1 1 1  -11  -26   15 o   40.529   12.122   19.500   12.133   19.500   12.133   0.0000   0.0000   40.529   12.122  ?   ?  0.000000 12.12247 
1 1 1  -11  -26   16 o   88.493   6.5652   90.889   13.224  110.154   20.956   78.144   17.046   96.848   9.5636   81.481   9.2913 15.36723 13.33385 
1 1 1  -11  -26   17 o  209.411   7.4330  508.205   35.626  467.802   51.040  546.593   49.751  199.514   11.204  216.213   10.065 -16.69910 15.06134 
1 1 1  -11  -26   18 o  184.499   7.0703  394.467   29.849  380.830   43.115  407.019   41.365  180.104   10.488  186.526   9.7071 -6.421860 14.29062 
1 1 1  -11  -26   19 o   93.238   10.528  103.151   22.110   0.0000   0.0000  103.151   22.110  ?   ?    93.238   10.528 0.000000 10.52816 
1 1 1  -11  -26   20 o  203.095   7.4155  479.470   34.467  425.774   49.250  531.017   48.254  189.574   11.385  212.590   9.9287 -23.01529 15.10621 
1 1 1  -11  -26   21 o  113.557   6.7421  150.037   17.472  143.809   25.097  155.895   24.340  110.172   10.047  114.999   9.3121 -4.827087 13.69898 
1 1 1  -11  -26   22 o   86.197   8.2039   87.566   16.016   99.481   23.976   77.966   21.522   90.669   11.816   80.000   12.114 10.66864 16.92221 
1 1 1  -11  -26   23 o  130.945   7.2401  200.613   21.649  200.475   32.057  200.730   29.354  129.252   10.921  129.831   9.9380 -0.5794373 14.76595 
1 1 1  -11  -26   24 o   91.687   7.1832   98.932   14.978   93.788   22.282  103.172   20.229   87.581   11.366   92.694   9.6616 -5.112503 14.91758 
1 1 1  -11  -26   25 o   34.234   13.803   8.7110   16.674   8.7110   16.674   0.0000   0.0000   34.234   13.803  ?   ?  0.000000 13.80277 
1 1 1  -11  -26   26 o   39.515   13.571   19.114   14.845   19.114   14.845   0.0000   0.0000   39.515   13.571  ?   ?  0.000000 13.57071 
1 1 1  -11  -26   27 o   62.159   14.249   52.155   19.870   52.155   19.870   0.0000   0.0000   62.159   14.249  ?   ?  0.000000 14.24933 
1 1 1  -11  -26   28 o   59.158   9.2905   43.812   12.185   50.638   18.442   38.523   16.232   61.039   13.535   53.178   13.340 7.860840 19.00361 
1 1 1  -11  -26   29 o   23.504   10.019   1.6701   9.4996   0.0000   0.0000   1.6701   9.4996  ?   ?    23.504   10.019 0.000000 10.01889 
1 1 1  -11  -26   30 o   18.056   8.5882 -10.2060   9.7154   0.0000   0.0000 -10.2060   9.7154  ?   ?    18.056   8.5882 0.000000 8.588243 
1 1 1  -11  -26   31 o   40.877   10.749   22.893   10.205   10.159   16.009   31.609   13.245   32.039   13.289   47.179   12.167 -15.13995 18.01778 
1 1 1  -11  -26   32 o   51.004   9.7489   34.905   10.983   43.937   16.836   28.212   14.492   53.709   13.648   43.034   13.326 10.67518 19.07443 
1 1 1  -11  -26   33 o   29.610   10.814   11.510   9.5516  -1.0524   14.544   21.037   12.666   25.312   11.500   37.376   12.539 -12.06369 17.01399 
1 1 1  -11  -26   34 o   34.691   11.182   17.609   10.111   19.814   15.366   15.925   13.429   35.671   13.577   33.138   12.673 2.532822 18.57263 
1 1 1  -11  -26   35 o   31.503   11.280   14.718   10.328   14.718   10.328   0.0000   0.0000   31.503   11.280  ?   ?  0.000000 11.28006 
1 1 1  -11  -26   36 o   18.121   8.5286  -5.5495   9.1156  -5.5495   9.1156   0.0000   0.0000   18.121   8.5286  ?   ?  0.000000 8.528618 
1 1 1  -11  -25    1 o  234.031   7.8889  630.395   42.264   0.0000   0.0000  630.395   42.264  ?   ?   234.031   7.8889 0.000000 7.888916 
1 1 1  -11  -25    4 o   47.757   8.2469   26.987   8.7024   23.415   14.298   29.088   10.968   44.610   13.114   49.353   10.036 -4.743587 16.51353 
1 1 1  -11  -25    5 o  226.440   10.332  592.748   53.494   0.0000   0.0000  592.748   53.494  ?   ?   226.440   10.332 0.000000 10.33243 
1 1 1  -11  -25    6 o  138.681   6.5317  221.544   20.707  266.265   31.094  185.904   27.758  151.754   8.9780  126.611   9.6358 25.14243 13.17013 
1 1 1  -11  -25    7 o  139.201   6.5579  223.261   20.868  231.292   31.332  216.858   27.976  141.254   9.7354  136.874   8.9652 4.380173 13.23459 
1 1 1  -11  -25    8 o  157.112   9.0033  285.583   32.291   0.0000   0.0000  285.583   32.291  ?   ?   157.112   9.0033 0.000000 9.003304 
1 1 1  -11  -25    9 o  163.863   9.1989  310.839   34.417   0.0000   0.0000  310.839   34.417  ?   ?   163.863   9.1989 0.000000 9.198908 
1 1 1  -11  -25   10 o  275.771   8.2373  877.626   52.017  937.316   75.467  823.602   71.796  284.066   11.613  266.192   11.795 17.87369 16.55239 
1 1 1  -11  -25   11 o  138.756   6.4292  222.014   20.395  238.362   30.370  208.586   27.525  143.331   9.2931  134.092   9.0064 9.238586 12.94124 
1 1 1  -11  -25   12 o   90.918   6.5071   95.643   13.473  117.346   21.259   81.077   17.417  100.304   9.3534   83.231   9.2862 17.07336 13.18027 
1 1 1  -11  -25   13 o  375.756   9.9171  1637.75   85.351  1937.27  122.810  1357.92  118.704  406.872   13.184  339.348   15.298 67.52341 20.19538 
1 1 1  -11  -25   14 o   33.099   8.6183   13.142   6.6027   31.259   11.556   4.3608   8.0453   51.008   10.239   24.910   9.7324 26.09810 14.12613 
1 1 1  -11  -25   15 o  119.746   9.9272  167.681   27.007  167.681   27.007   0.0000   0.0000  119.746   9.9272  ?   ?  0.000000 9.927206 
1 1 1  -11  -25   16 o  144.794   9.7458  244.777   32.161  244.777   32.161   0.0000   0.0000  144.794   9.7458  ?   ?  0.000000 9.745760 
1 1 1  -11  -25   17 o  137.730   6.5257  219.412   20.545  245.658   30.996  198.842   27.440  145.080   9.3696  130.501   9.2316 14.57942 13.15346 
1 1 1  -11  -25   18 o  265.401   8.2229  817.599   49.969  806.688   71.859  827.815   69.532  261.781   12.006  265.507   11.451 -3.726196 16.59117 
1 1 1  -11  -25   19 o  249.512   7.9445  722.751   45.384  727.700   65.660  718.224   62.800  248.622   11.552  247.240   11.108 1.382187 16.02637 
1 1 1  -11  -25   20 o   53.896   12.382   35.646   14.976   0.0000   0.0000   35.646   14.976  ?   ?    53.896   12.382 0.000000 12.38154 
1 1 1  -11  -25   21 o  118.798   6.9628  164.120   18.879  179.609   26.931  149.153   26.473  123.526   9.5853  112.231   10.408 11.29462 14.14941 
1 1 1  -11  -25   22 o   72.208   11.589   63.171   18.534   63.171   18.534   0.0000   0.0000   72.208   11.589  ?   ?  0.000000 11.58851 
1 1 1  -11  -25   23 o  115.030   7.1243  154.492   18.694  159.511   26.898  149.803   26.000  115.785   10.239  112.187   10.222 3.597122 14.46820 
1 1 1  -11  -25   24 o  162.912   7.2091  310.224   26.857  320.464   39.469  301.394   36.650  163.786   10.568  159.098   10.101 4.687317 14.61909 
1 1 1  -11  -25   25 o   95.557   7.1025  107.401   15.448   89.064   22.910  122.687   20.918   84.913   12.112  101.368   9.0983 -16.45505 15.14870 
1 1 1  -11  -25   26 o  112.466   10.984  154.993   27.958  154.993   27.958   0.0000   0.0000  112.466   10.984  ?   ?  0.000000 10.98391 
1 1 1  -11  -25   27 o   25.628   11.631  -6.0833   14.822  -6.0833   14.822   0.0000   0.0000   25.628   11.631  ?   ?  0.000000 11.63071 
1 1 1  -11  -25   28 o  100.087   10.258  124.593   23.204   0.0000   0.0000  124.593   23.204  ?   ?   100.087   10.258 0.000000 10.25821 
1 1 1  -11  -25   29 o   21.816   9.5962  -1.0691   9.2862   36.824   14.169 -29.5981   12.295   52.641   12.008   16.339   8.1472 36.30236 14.51113 
1 1 1  -11  -25   30 o   20.934   9.6109  -5.4465   10.508   0.0000   0.0000  -5.4465   10.508  ?   ?    20.934   9.6109 0.000000 9.610921 
1 1 1  -11  -25   31 o   47.812   12.854   32.442   14.391   0.0000   0.0000   32.442   14.391  ?   ?    47.812   12.854 0.000000 12.85404 
1 1 1  -11  -25   32 o   26.123   10.390   6.5524   9.3158   29.127   14.217 -10.4352   12.332   44.494   13.075   20.633   9.7739 23.86116 16.32463 
1 1 1  -11  -25   33 o   24.593   9.8605   5.6597   8.4588   0.5202   11.592   11.513   12.371   24.006   10.633   30.751   12.052 -6.745008 16.07254 
1 1 1  -11  -25   34 o   20.405   8.5895   2.2121   6.8374   2.6483   8.3890   1.3488   11.801   22.229   9.4431   24.347   10.759 -2.117714 14.31534 
1 1 1  -11  -25   35 f   52.989   9.0113   37.848   10.555   37.756   14.702   37.945   15.162   49.000   12.910   48.737   13.233 0.2626419 18.48738 
1 1 1  -11  -25   36 o   42.989   12.895   30.761   13.714   30.761   13.714   0.0000   0.0000   42.989   12.895  ?   ?  0.000000 12.89461 
1 1 1  -11  -25   37 o   29.843   11.027   13.426   9.9789   13.426   9.9789   0.0000   0.0000   29.843   11.027  ?   ?  0.000000 11.02736 
1 1 1  -11  -24    2 o  167.805   6.9884  323.967   26.824   0.0000   0.0000  323.967   26.824  ?   ?   167.805   6.9884 0.000000 6.988405 
1 1 1  -11  -24    3 o  134.344   10.685  209.203   32.636   0.0000   0.0000  209.203   32.636  ?   ?   134.344   10.685 0.000000 10.68474 
1 1 1  -11  -24    5 o  208.011   7.1854  497.841   34.212  590.227   50.513  419.543   46.503  226.167   9.7656  190.470   10.693 35.69630 14.48125 
1 1 1  -11  -24    6 o  223.493   7.3881  574.863   37.801  676.273   55.583  487.600   51.560  242.026   10.040  205.283   10.996 36.74312 14.89014 
1 1 1  -11  -24    7 o   25.147   9.3038   5.6498   7.1073   21.571   12.408  -2.1245   8.6706   42.661   12.120   21.250   9.3123 21.41070 15.28459 
1 1 1  -11  -24    8 f   18.910   8.1134  -0.4407   6.3038   0.9989   11.331  -1.0859   7.5861   26.321   11.067   20.370   8.8209 5.951357 14.15262 
1 1 1  -11  -24    9 o  155.465   9.0633  279.562   32.161   0.0000   0.0000  279.562   32.161  ?   ?   155.465   9.0633 0.000000 9.063348 
1 1 1  -11  -24   10 o  150.345   8.9915  261.603   30.848   0.0000   0.0000  261.603   30.848  ?   ?   150.345   8.9915 0.000000 8.991458 
1 1 1  -11  -24   11 o  141.299   6.5048  230.130   21.014  289.619   31.708  183.539   28.061  158.216   8.7766  125.667   9.8184 32.54823 13.16926 
1 1 1  -11  -24   12 f  215.445   7.3020  535.191   36.012  603.939   52.871  475.693   49.186  228.274   10.129  202.420   10.637 25.85326 14.68786 
1 1 1  -11  -24   13 o  271.646   8.1134  852.060   50.468  993.586   73.412  725.232   69.495  292.488   10.968  249.428   12.191 43.06029 16.39844 
1 1 1  -11  -24   14 o  173.709   6.7822  348.146   26.956  443.413   40.127  269.798   36.390  195.617   8.9719  152.150   10.497 43.46672 13.80894 
1 1 1  -11  -24   15 o  167.339   6.6767  323.209   25.561  381.835   37.751  273.572   34.736  181.385   9.1079  153.264   9.9400 28.12077 13.48174 
1 1 1  -11  -24   16 o  151.566   9.9898  267.947   34.517  267.947   34.517   0.0000   0.0000  151.566   9.9898  ?   ?  0.000000 9.989788 
1 1 1  -11  -24   17 o   87.163   9.9051   89.413   19.441   89.413   19.441   0.0000   0.0000   87.163   9.9051  ?   ?  0.000000 9.905084 
1 1 1  -11  -24   18 o   68.029   6.7214   53.935   10.345   61.681   16.158   48.555   13.468   72.124   10.045   63.972   9.4690 8.151997 13.80433 
1 1 1  -11  -24   19 o  263.666   8.0254  806.308   48.452  935.409   70.528  690.919   66.678  282.626   10.906  242.265   12.044 40.36078 16.24772 
1 1 1  -11  -24   20 o  139.629   6.9374  226.008   22.137  212.709   31.700  238.664   30.926  134.518   10.360  142.806   9.5006 -8.288696 14.05640 
1 1 1  -11  -24   21 o  139.528   9.7239  228.511   30.908   0.0000   0.0000  228.511   30.908  ?   ?   139.528   9.7239 0.000000 9.723863 
1 1 1  -11  -24   22 o  206.700   7.4466  496.595   35.228  436.003   50.435  554.321   49.227  191.807   11.523  217.255   9.9102 -25.44807 15.19857 
1 1 1  -11  -24   23 o   43.315   11.104   23.005   11.076   12.489   15.002   35.607   16.422   36.177   13.492   53.513   13.414 -17.33531 19.02543 
1 1 1  -11  -24   24 o   58.306   9.5913   40.997   12.375   43.381   17.319   38.510   17.688   58.953   13.150   55.332   13.950 3.621105 19.17087 
1 1 1  -11  -24   25 o  116.892   10.988  164.535   29.098  164.535   29.098   0.0000   0.0000  116.892   10.988  ?   ?  0.000000 10.98752 
1 1 1  -11  -24   26 o   47.676   10.608   28.288   11.295   27.681   15.743   28.932   16.214   46.694   13.769   47.653   13.953 -0.9585228 19.60302 
1 1 1  -11  -24   27 o  120.298   10.846  177.354   29.589  177.354   29.589   0.0000   0.0000  120.298   10.846  ?   ?  0.000000 10.84578 
1 1 1  -11  -24   28 o  158.829   10.782  311.706   39.027  311.706   39.027   0.0000   0.0000  158.829   10.782  ?   ?  0.000000 10.78244 
1 1 1  -11  -24   29 o   61.293   9.2703   46.681   12.619   55.519   18.960   39.652   16.908   64.566   13.254   54.133   13.635 10.43301 19.01505 
1 1 1  -11  -24   30 o   37.900   11.023   18.789   10.150   18.517   15.752   18.982   13.272   38.270   13.901   38.146   12.835 0.1235046 18.92031 
1 1 1  -11  -24   31 o   80.578   10.661   84.142   19.211   0.0000   0.0000   84.142   19.211  ?   ?    80.578   10.661 0.000000 10.66148 
1 1 1  -11  -24   32 o   28.674   11.819   6.8602   12.557   0.0000   0.0000   6.8602   12.557  ?   ?    28.674   11.819 0.000000 11.81934 
1 1 1  -11  -24   33 o   38.413   10.277   20.167   9.2271   11.834   12.499   30.146   13.679   31.336   12.163   45.386   12.667 -14.05035 17.56067 
1 1 1  -11  -24   34 f   28.056   10.034   9.9680   8.1688   18.341   10.871  -0.8903   12.380   35.793   11.599   23.958   10.773 11.83452 15.83054 
1 1 1  -11  -24   35 o   39.552   9.8681   21.714   8.9178   15.479   11.599   30.727   13.946   33.012   11.937   44.561   12.910 -11.54938 17.58277 
1 1 1  -11  -24   36 o   32.055   10.618   14.888   9.0880   0.5442   12.449   31.255   13.298   23.964   10.787   44.459   12.519 -20.49543 16.52511 
1 1 1  -11  -24   37 o   29.769   11.656   12.737   11.559   12.737   11.559   0.0000   0.0000   29.769   11.656  ?   ?  0.000000 11.65555 
1 1 1  -11  -23    1 o  112.075   6.8354  144.716   17.478   0.0000   0.0000  144.716   17.478  ?   ?   112.075   6.8354 0.000000 6.835350 
1 1 1  -11  -23    2 o  545.426   13.576  3430.54  169.744   0.0000   0.0000  3430.54  169.744  ?   ?   545.426   13.576 0.000000 13.57559 
1 1 1  -11  -23    3 o  299.508   8.8048  1031.92   60.389   0.0000   0.0000  1031.92   60.389  ?   ?   299.508   8.8048 0.000000 8.804783 
1 1 1  -11  -23    4 o  181.639   10.932  381.246   45.310   0.0000   0.0000  381.246   45.310  ?   ?   181.639   10.932 0.000000 10.93203 
1 1 1  -11  -23    6 o  239.722   10.684  663.397   58.565   0.0000   0.0000  663.397   58.565  ?   ?   239.722   10.684 0.000000 10.68373 
1 1 1  -11  -23    7 o  188.681   6.9458  409.591   29.992  432.878   44.148  389.632   40.871  193.600   9.9811  183.683   9.7410 9.917511 13.94665 
1 1 1  -11  -23    8 o  351.721   9.4561  1425.92   76.175  1641.52  109.899  1226.56  105.680  376.550   12.750  325.028   14.218 51.52216 19.09701 
1 1 1  -11  -23    9 o  210.898   7.2270  512.012   34.889  597.895   51.377  438.515   47.528  227.515   9.8741  194.641   10.693 32.87448 14.55439 
1 1 1  -11  -23   10 o  287.598   11.747  958.271   77.286   0.0000   0.0000  958.271   77.286  ?   ?   287.598   11.747 0.000000 11.74709 
1 1 1  -11  -23   11 o  200.346   9.7740  464.346   44.755   0.0000   0.0000  464.346   44.755  ?   ?   200.346   9.7740 0.000000 9.774017 
1 1 1  -11  -23   12 o  226.710   7.4708  592.365   38.774  659.357   56.713  533.565   53.133  238.604   10.393  214.493   10.841 24.11142 15.01797 
1 1 1  -11  -23   13 o   68.582   11.412   55.929   17.311   55.929   17.311   0.0000   0.0000   68.582   11.412  ?   ?  0.000000 11.41165 
1 1 1  -11  -23   14 o  162.052   6.6983  302.806   24.830  372.349   36.897  245.238   33.570  179.323   9.0041  145.216   10.148 34.10675 13.56666 
1 1 1  -11  -23   15 o   40.247   8.1829   19.369   7.2924   23.244   11.995   17.097   9.1846   43.943   11.700   37.799   10.314 6.143288 15.59746 
1 1 1  -11  -23   16 o  196.620   7.0497  446.296   31.725  522.250   46.800  381.720   43.153  212.074   9.6516  181.034   10.442 31.04033 14.21949 
1 1 1  -11  -23   17 o  204.231   10.569  486.356   49.317  486.356   49.317   0.0000   0.0000  204.231   10.569  ?   ?  0.000000 10.56950 
1 1 1  -11  -23   18 o  167.761   10.158  328.517   38.882  328.517   38.882   0.0000   0.0000  167.761   10.158  ?   ?  0.000000 10.15783 
1 1 1  -11  -23   19 o   71.411   6.8555   59.409   11.085   66.465   18.048   55.135   14.047   74.731   10.852   68.315   9.2033 6.415916 14.22883 
1 1 1  -11  -23   20 o  167.518   6.7409  324.624   25.834  431.193   38.776  239.565   34.642  192.510   8.8096  142.839   10.656 49.67096 13.82610 
1 1 1  -11  -23   21 o  255.716   8.0166  759.131   46.936  778.904   67.904  741.040   64.951  257.294   11.542  251.078   11.313 6.216461 16.16184 
1 1 1  -11  -23   22 o  156.031   9.5144  285.240   33.871   0.0000   0.0000  285.240   33.871  ?   ?   156.031   9.5144 0.000000 9.514406 
1 1 1  -11  -23   23 o  242.344   7.8016  683.274   43.286  720.286   62.448  649.045   60.054  247.007   11.056  234.354   11.211 12.65269 15.74554 
1 1 1  -11  -23   24 o  123.519   10.110  180.597   28.378  180.597   28.378   0.0000   0.0000  123.519   10.110  ?   ?  0.000000 10.11022 
1 1 1  -11  -23   25 o   84.308   7.7246   83.616   14.764   88.848   21.159   78.652   20.610   85.841   11.005   80.513   11.492 5.328453 15.91168 
1 1 1  -11  -23   26 o  164.102   7.1574  315.086   26.861  358.239   39.601  278.314   36.556  173.346   10.008  152.410   10.528 20.93648 14.52534 
1 1 1  -11  -23   27 o  140.947   9.8182  238.652   31.526   0.0000   0.0000  238.652   31.526  ?   ?   140.947   9.8182 0.000000 9.818193 
1 1 1  -11  -23   28 o  120.283   10.375  176.886   28.328  176.886   28.328   0.0000   0.0000  120.283   10.375  ?   ?  0.000000 10.37450 
1 1 1  -11  -23   29 o   96.937   10.586  116.778   23.143  116.778   23.143   0.0000   0.0000   96.937   10.586  ?   ?  0.000000 10.58603 
1 1 1  -11  -23   30 o   27.335   9.8424   8.1995   7.8751   7.7041   12.416   8.5329   10.186   30.011   11.975   29.101   11.060 0.9092140 16.30113 
1 1 1  -11  -23   31 o   72.762   7.3675   64.311   12.120   72.582   18.125   57.622   16.300   75.027   10.853   66.587   11.067 8.440079 15.50039 
1 1 1  -11  -23   32 o   42.213   12.084   24.521   12.288   0.0000   0.0000   24.521   12.288  ?   ?    42.213   12.084 0.000000 12.08384 
1 1 1  -11  -23   33 o   11.781   5.8863 -16.7026   6.5569 -32.5695   8.5110   6.4654   10.284   0.0000   0.0000   26.851   10.835 -26.85126 10.83517 
1 1 1  -11  -23   34 f   44.126   9.5515   26.033   9.3812   40.438   12.784   9.2258   13.809   54.442   10.625   30.179   12.412 24.26331 16.33874 
1 1 1  -11  -23   35 o   46.335   9.4332   28.833   9.6790   36.971   13.293   19.649   14.121   50.741   11.671   36.467   13.173 14.27383 17.59969 
1 1 1  -11  -23   36 o   55.835   8.2730   40.764   10.269   34.975   13.707   48.170   15.505   47.994   12.378   56.846   12.259 -8.852074 17.42094 
1 1 1  -11  -23   37 o   35.813   10.443   18.871   9.0993   19.188   12.356   18.495   13.450   34.857   12.353   34.169   12.769 0.6871719 17.76633 
1 1 1  -11  -23   38 f   45.807   10.447   30.973   10.727   37.996   11.881   0.0001   24.949   50.804   10.547   28.938   13.764 21.86530 17.34003 
1 1 1  -11  -22    1 o  543.310   13.258  3397.63  165.125   0.0000   0.0000  3397.63  165.125  ?   ?   543.310   13.258 0.000000 13.25767 
1 1 1  -11  -22    2 o  110.131   7.0009  139.757   17.583   0.0000   0.0000  139.757   17.583  ?   ?   110.131   7.0009 0.000000 7.000854 
1 1 1  -11  -22    3 o   62.109   8.2372   45.071   11.439   0.0000   0.0000   45.071   11.439  ?   ?    62.109   8.2372 0.000000 8.237211 
1 1 1  -11  -22    4 o   54.294   8.3767   34.650   10.091   0.0000   0.0000   34.650   10.091  ?   ?    54.294   8.3767 0.000000 8.376653 
1 1 1  -11  -22    5 o  366.568   10.148  1546.69   85.192   0.0000   0.0000  1546.69   85.192  ?   ?   366.568   10.148 0.000000 10.14757 
1 1 1  -11  -22    7 f  175.800   6.8712  355.477   27.639  411.204   40.995  309.040   37.422  188.819   9.5014  163.558   10.029 25.26115 13.81501 
1 1 1  -11  -22    8 o  195.284   7.1443  438.727   31.930  430.697   46.848  445.692   43.633  193.057   10.626  196.528   9.7150 -3.470642 14.39803 
1 1 1  -11  -22    9 o  238.531   7.6743  654.799   41.910  679.044   61.204  633.395   57.507  242.396   11.043  234.142   10.742 8.253937 15.40632 
1 1 1  -11  -22   10 o  213.574   7.2871  525.012   35.626  592.869   52.280  466.184   48.678  226.555   10.091  200.757   10.615 25.79861 14.64615 
1 1 1  -11  -22   11 o   41.528   10.054   20.687   9.4681   0.0000   0.0000   20.687   9.4681  ?   ?    41.528   10.054 0.000000 10.05407 
1 1 1  -11  -22   12 o   31.651   10.738   10.717   9.2898   0.0000   0.0000   10.717   9.2898  ?   ?    31.651   10.738 0.000000 10.73830 
1 1 1  -11  -22   13 o   81.152   6.7163   76.261   12.383   81.032   19.245   72.889   16.176   83.121   10.322   78.982   9.1004 4.138672 13.76050 
1 1 1  -11  -22   14 o   57.792   7.3164   39.061   9.4762   51.221   15.810   32.243   11.838   65.676   10.882   51.913   10.311 13.76389 14.99110 
1 1 1  -11  -22   15 o  147.182   6.5231  249.770   21.955  278.178   32.379  225.593   29.870  154.917   9.1583  139.408   9.4014 15.50832 13.12482 
1 1 1  -11  -22   16 o  118.648   6.4447  162.537   17.464  192.149   26.593  140.082   23.157  128.605   9.0783  109.668   9.2984 18.93710 12.99517 
1 1 1  -11  -22   17 o  258.070   7.9140  769.686   46.765  850.894   67.863  696.250   64.534  270.349   10.973  244.299   11.556 26.04994 15.93525 
1 1 1  -11  -22   18 o  238.600   11.320  664.836   61.742  664.836   61.742   0.0000   0.0000  238.600   11.320  ?   ?  0.000000 11.32017 
1 1 1  -11  -22   19 o  153.111   9.9958  273.636   34.893  273.636   34.893   0.0000   0.0000  153.111   9.9958  ?   ?  0.000000 9.995849 
1 1 1  -11  -22   20 o  154.000   6.6313  274.188   23.356  327.745   35.009  231.234   31.353  167.774   9.1370  140.669   9.7836 27.10541 13.38665 
1 1 1  -11  -22   21 o   69.982   7.0082   57.147   11.092   78.685   18.229   44.485   13.978   81.610   9.9492   60.951   10.375 20.65982 14.37446 
1 1 1  -11  -22   22 o  258.764   11.399  787.333   67.455   0.0000   0.0000  787.333   67.455  ?   ?   258.764   11.399 0.000000 11.39933 
1 1 1  -11  -22   23 o  211.210   10.330  523.849   49.863   0.0000   0.0000  523.849   49.863  ?   ?   211.210   10.330 0.000000 10.32968 
1 1 1  -11  -22   24 o   90.188   7.3937   95.015   15.152  110.773   21.325   78.946   21.534   96.796   9.7428   80.881   11.975 15.91519 15.43791 
1 1 1  -11  -22   25 o   60.723   8.4149   43.841   11.400   53.369   14.971   30.697   17.585   66.628   10.120   49.752   14.520 16.87581 17.69881 
1 1 1  -11  -22   26 o  143.520   9.7899  244.370   32.017   0.0000   0.0000  244.370   32.017  ?   ?   143.520   9.7899 0.000000 9.789877 
1 1 1  -11  -22   27 o  118.761   6.9778  165.288   18.914  197.144   28.799  141.126   25.081  128.383   9.8606  108.341   10.219 20.04281 14.20077 
1 1 1  -11  -22   28 o   22.770   10.408  -6.8772   12.144  -6.8772   12.144   0.0000   0.0000   22.770   10.408  ?   ?  0.000000 10.40816 
1 1 1  -11  -22   29 o  138.663   10.670  236.328   33.655  236.328   33.655   0.0000   0.0000  138.663   10.670  ?   ?  0.000000 10.66953 
1 1 1  -11  -22   30 o   82.541   11.880   87.075   21.833   87.075   21.833   0.0000   0.0000   82.541   11.880  ?   ?  0.000000 11.87992 
1 1 1  -11  -22   31 o   62.810   8.2405   48.458   11.579   64.963   18.810   38.386   14.694   70.428   12.086   53.734   12.207 16.69415 17.17767 
1 1 1  -11  -22   32 o   86.414   6.8838   90.058   13.524   96.820   19.834   84.183   18.488   87.228   10.106   81.253   10.146 5.975159 14.32023 
1 1 1  -11  -22   33 o   25.299   10.953   1.7008   11.693   0.0000   0.0000   1.7008   11.693  ?   ?    25.299   10.953 0.000000 10.95325 
1 1 1  -11  -22   34 o   58.175   8.4423   43.144   10.930   32.823   15.200   54.196   15.730   47.056   13.430   62.985   11.310 -15.92804 17.55730 
1 1 1  -11  -22   35 o   53.950   8.6261   37.720   10.309   46.513   14.332   28.291   14.840   57.873   11.208   43.071   13.508 14.80200 17.55203 
1 1 1  -11  -22   36 o   31.973   12.375   13.477   12.912   0.0000   0.0000   13.477   12.912  ?   ?    31.973   12.375 0.000000 12.37514 
1 1 1  -11  -22   37 o   29.218   11.517   10.930   11.350   0.0000   0.0000   10.930   11.350  ?   ?    29.218   11.517 0.000000 11.51652 
1 1 1  -11  -22   38 o   55.467   11.489   46.293   14.128   0.0000   0.0000   46.293   14.128  ?   ?    55.467   11.489 0.000000 11.48878 
1 1 1  -11  -22   39 o   41.633   18.027   46.126   31.679   0.0000   0.0000   46.126   31.679  ?   ?    41.633   18.027 0.000000 18.02713 
1 1 1  -11  -21    1 o  354.908   9.5144  1447.26   77.340   0.0000   0.0000  1447.26   77.340  ?   ?   354.908   9.5144 0.000000 9.514405 
1 1 1  -11  -21    2 o  584.977   14.553  3938.96  195.164   0.0000   0.0000  3938.96  195.164  ?   ?   584.977   14.553 0.000000 14.55335 
1 1 1  -11  -21    3 o  465.179   12.232  2490.07  130.326   0.0000   0.0000  2490.07  130.326  ?   ?   465.179   12.232 0.000000 12.23179 
1 1 1  -11  -21    4 o  496.130   12.340  2831.60  140.343   0.0000   0.0000  2831.60  140.343  ?   ?   496.130   12.340 0.000000 12.33950 
1 1 1  -11  -21    5 o  236.955   7.8670  645.341   42.675   0.0000   0.0000  645.341   42.675  ?   ?   236.955   7.8670 0.000000 7.867013 
1 1 1  -11  -21    6 o  603.579   14.945  4203.66  206.790   0.0000   0.0000  4203.66  206.790  ?   ?   603.579   14.945 0.000000 14.94502 
1 1 1  -11  -21    8 o   44.556   12.341   23.568   13.038   23.568   13.038   0.0000   0.0000   44.556   12.341  ?   ?  0.000000 12.34119 
1 1 1  -11  -21    9 o  226.360   7.4795  589.357   38.759  600.800   56.443  579.146   53.317  228.120   10.824  224.023   10.410 4.096939 15.01782 
1 1 1  -11  -21   10 o  267.784   8.1604  825.338   50.036  778.753   72.414  867.902   69.218  259.440   12.210  274.145   11.036 -14.70529 16.45849 
1 1 1  -11  -21   11 o   34.212   9.2699   13.923   7.4496   29.981   13.573   7.0005   8.9118   49.958   12.002   28.077   10.413 21.88125 15.88922 
1 1 1  -11  -21   12 o  138.441   8.8556  221.617   27.958   0.0000   0.0000  221.617   27.958  ?   ?   138.441   8.8556 0.000000 8.855615 
1 1 1  -11  -21   13 o  183.447   9.4561  389.088   39.633   0.0000   0.0000  389.088   39.633  ?   ?   183.447   9.4561 0.000000 9.456114 
1 1 1  -11  -21   14 o  116.909   6.3593  157.599   16.979  177.254   25.219  141.301   22.964  123.666   8.9562  110.310   9.1638 13.35582 12.81361 
1 1 1  -11  -21   15 o   47.275   8.6107   26.565   8.9882   45.865   14.777   15.231   11.324   62.092   10.771   36.732   11.833 25.36075 16.00100 
1 1 1  -11  -21   16 o   62.731   7.3441   45.941   10.362   43.468   16.481   47.558   13.325   60.089   12.376   63.478   9.4438 -3.389214 15.56798 
1 1 1  -11  -21   17 o  241.090   7.6860  671.034   42.425  699.674   61.635  645.246   58.485  245.280   10.989  235.568   10.859 9.712112 15.44950 
1 1 1  -11  -21   18 o  126.319   6.3018  184.197   18.191  218.412   27.387  157.183   24.335  137.155   8.7561  116.174   9.2127 20.98029 12.70995 
1 1 1  -11  -21   19 o  194.270   10.497  440.001   46.577  440.001   46.577   0.0000   0.0000  194.270   10.497  ?   ?  0.000000 10.49747 
1 1 1  -11  -21   20 f   55.205   12.431   37.058   15.352   37.058   15.352   0.0000   0.0000   55.205   12.431  ?   ?  0.000000 12.43062 
1 1 1  -11  -21   21 o   40.824   8.5731   20.029   7.7675   20.663   13.782   19.733   9.4032   41.930   12.997   40.395   10.164 1.535458 16.49938 
1 1 1  -11  -21   22 o  245.518   7.7288  698.557   43.446  852.908   63.512  562.806   59.563  270.204   10.272  218.678   11.927 51.52600 15.74036 
1 1 1  -11  -21   23 o   77.943   10.291   72.166   17.940   72.166   17.940   0.0000   0.0000   77.943   10.291  ?   ?  0.000000 10.29132 
1 1 1  -11  -21   24 o  182.674   10.036  391.762   41.865   0.0000   0.0000  391.762   41.865  ?   ?   182.674   10.036 0.000000 10.03578 
1 1 1  -11  -21   25 o   91.861   10.545  100.454   21.803   0.0000   0.0000  100.454   21.803  ?   ?    91.861   10.545 0.000000 10.54452 
1 1 1  -11  -21   26 o   72.367   7.6795   61.677   12.546   39.685   18.399   80.786   17.151   56.189   14.262   82.487   9.2280 -26.29816 16.98706 
1 1 1  -11  -21   27 o   53.052   10.516   34.538   12.337   26.661   18.629   40.691   16.465   46.704   15.187   56.951   12.910 -10.24701 19.93305 
1 1 1  -11  -21   28 o  187.423   7.2731  412.210   31.190  408.408   45.152  415.680   43.135  184.053   10.748  186.188   10.144 -2.134583 14.77935 
1 1 1  -11  -21   29 o   90.210   7.0311   96.231   14.426  108.434   23.614   88.966   18.221   93.683   11.218   85.677   9.4329 8.005730 14.65711 
1 1 1  -11  -21   30 f  118.911   10.754  174.929   28.998  174.929   28.998   0.0000   0.0000  118.911   10.754  ?   ?  0.000000 10.75367 
1 1 1  -11  -21   31 o   84.732   10.491   90.095   19.943   90.095   19.943   0.0000   0.0000   84.732   10.491  ?   ?  0.000000 10.49086 
1 1 1  -11  -21   32 o   68.435   7.1417   56.629   11.039   64.958   16.658   50.106   14.741   71.333   10.501   62.399   10.690 8.934719 14.98437 
1 1 1  -11  -21   33 o   27.270   9.6897   8.6253   7.6064   4.9778   9.6307   14.674   12.402   25.690   10.442   34.248   12.349 -8.557650 16.17175 
1 1 1  -11  -21   34 o   38.017   12.899   20.107   13.405   0.0000   0.0000   20.107   13.405  ?   ?    38.017   12.899 0.000000 12.89930 
1 1 1  -11  -21   35 o   25.222   9.5213   6.9489   7.5197   24.310   9.9126 -16.5842   11.541   42.251   10.323   18.007   8.7609 24.24426 13.53987 
1 1 1  -11  -21   36 o   29.108   11.554   9.4444   11.498   0.0000   0.0000   9.4444   11.498  ?   ?    29.108   11.554 0.000000 11.55387 
1 1 1  -11  -21   37 o   40.076   12.243   24.324   12.284   0.0000   0.0000   24.324   12.284  ?   ?    40.076   12.243 0.000000 12.24283 
1 1 1  -11  -21   38 o   36.585   12.367   21.039   12.322   0.0000   0.0000   21.039   12.322  ?   ?    36.585   12.367 0.000000 12.36743 
1 1 1  -11  -21   39 o   25.981   10.861   6.8891   10.814   0.0000   0.0000   6.8891   10.814  ?   ?    25.981   10.861 0.000000 10.86053 
1 1 1  -11  -20    1 o  556.863   19.167  3578.72  244.315   0.0000   0.0000  3578.72  244.315  ?   ?   556.863   19.167 0.000000 19.16682 
1 1 1  -11  -20    2 o  147.399   6.8145  249.753   22.964   0.0000   0.0000  249.753   22.964  ?   ?   147.399   6.8145 0.000000 6.814529 
1 1 1  -11  -20    3 f   66.231   7.9533   51.058   11.834   0.0000   0.0000   51.058   11.834  ?   ?    66.231   7.9533 0.000000 7.953341 
1 1 1  -11  -20    4 o  726.785   17.221  6088.72  286.918   0.0000   0.0000  6088.72  286.918  ?   ?   726.785   17.221 0.000000 17.22078 
1 1 1  -11  -20    5 f  667.934   16.174  5141.90  247.654   0.0000   0.0000  5141.90  247.654  ?   ?   667.934   16.174 0.000000 16.17385 
1 1 1  -11  -20    6 o  292.951   8.5689  986.246   57.485   0.0000   0.0000  986.246   57.485  ?   ?   292.951   8.5689 0.000000 8.568902 
1 1 1  -11  -20    7 o  310.096   9.0696  1105.61   64.405   0.0000   0.0000  1105.61   64.405  ?   ?   310.096   9.0696 0.000000 9.069613 
1 1 1  -11  -20    8 o  503.273   18.273  2937.18  210.473   0.0000   0.0000  2937.18  210.473  ?   ?   503.273   18.273 0.000000 18.27326 
1 1 1  -11  -20   10 o  348.953   9.5326  1401.94   76.185  1390.08  109.597  1413.03  105.978  346.628   13.820  349.613   13.247 -2.984894 19.14346 
1 1 1  -11  -20   11 o  356.114   9.6549  1460.97   78.747  1489.82  113.269  1433.98  109.555  358.678   13.801  351.933   13.605 6.744385 19.37946 
1 1 1  -11  -20   12 o  489.352   12.262  2768.28  137.445  2770.94  196.318  2765.74  192.491  487.405   17.599  487.104   17.265 0.3002625 24.65391 
1 1 1  -11  -20   13 o  199.180   9.7495  458.382   44.382   0.0000   0.0000  458.382   44.382  ?   ?   199.180   9.7495 0.000000 9.749477 
1 1 1  -11  -20   14 o  206.951   9.9544  495.289   47.088   0.0000   0.0000  495.289   47.088  ?   ?   206.951   9.9544 0.000000 9.954417 
1 1 1  -11  -20   15 o  231.620   7.5570  618.172   40.072  663.680   58.533  578.029   54.976  239.382   10.693  223.353   10.769 16.02878 15.17592 
1 1 1  -11  -20   16 o  184.368   6.8711  391.668   28.990  436.485   42.647  353.168   39.528  194.173   9.6106  174.552   9.9190 19.62079 13.81122 
1 1 1  -11  -20   17 o  189.078   6.9883  412.192   30.239  453.261   44.503  376.969   41.214  197.729   9.8490  180.243   10.014 17.48648 14.04565 
1 1 1  -11  -20   18 o  112.732   6.3911  146.758   16.449  159.297   25.192  137.439   21.718  116.964   9.4763  108.715   8.7892 8.249390 12.92473 
1 1 1  -11  -20   19 o   29.511   8.9992   10.111   6.6408   37.671   11.090  -5.2965   8.2919   56.404   8.8688   18.959   8.6410 37.44528 12.38241 
1 1 1  -11  -20   20 o   84.560   9.8720   84.081   18.777   84.081   18.777   0.0000   0.0000   84.560   9.8720  ?   ?  0.000000 9.871982 
1 1 1  -11  -20   21 o   54.234   11.531   35.608   13.894   35.608   13.894   0.0000   0.0000   54.234   11.531  ?   ?  0.000000 11.53071 
1 1 1  -11  -20   22 o   43.412   12.150   22.731   12.567   22.731   12.567   0.0000   0.0000   43.412   12.150  ?   ?  0.000000 12.15042 
1 1 1  -11  -20   23 o   55.124   7.7015   35.840   9.4670   65.843   16.042   19.807   11.727   74.623   9.5994   40.666   11.855 33.95763 15.25382 
1 1 1  -11  -20   24 o   49.059   13.762   29.426   16.103   0.0000   0.0000   29.426   16.103  ?   ?    49.059   13.762 0.000000 13.76232 
1 1 1  -11  -20   25 o  163.554   9.8158  314.022   36.634   0.0000   0.0000  314.022   36.634  ?   ?   163.554   9.8158 0.000000 9.815848 
1 1 1  -11  -20   26 o   90.385   7.3207   95.500   15.039   87.363   21.267  103.639   21.270   85.327   11.138   93.394   10.095 -8.067284 15.03171 
1 1 1  -11  -20   27 o   88.451   7.3298   91.716   14.729   98.703   20.836   84.736   20.825   90.879   10.176   83.791   11.115 7.087555 15.06949 
1 1 1  -11  -20   28 o   94.323   7.1466  104.467   15.338  111.789   24.235   99.575   19.810   95.979   11.227   91.200   9.6201 4.778374 14.78458 
1 1 1  -11  -20   29 o  165.636   6.9222  321.967   26.226  371.484   38.775  280.210   35.607  176.044   9.6447  152.395   10.252 23.64955 14.07546 
1 1 1  -11  -20   30 o   41.991   8.4646   21.702   7.8664   32.990   11.840   12.780   10.526   51.301   10.423   33.194   11.426 18.10708 15.46597 
1 1 1  -11  -20   31 o   96.299   9.8030  114.151   21.340  114.151   21.340   0.0000   0.0000   96.299   9.8030  ?   ?  0.000000 9.802965 
1 1 1  -11  -20   33 o   34.629   10.286   15.496   8.7590   19.204   11.930   11.161   12.901   38.090   12.133   32.208   12.395 5.881813 17.34470 
1 1 1  -11  -20   34 o   34.632   11.882   15.658   11.379   0.0000   0.0000   15.658   11.379  ?   ?    34.632   11.882 0.000000 11.88179 
1 1 1  -11  -20   35 o   75.352   11.065   76.252   18.544   0.0000   0.0000   76.252   18.544  ?   ?    75.352   11.065 0.000000 11.06464 
1 1 1  -11  -20   36 o   44.686   11.955   28.578   12.487   0.0000   0.0000   28.578   12.487  ?   ?    44.686   11.955 0.000000 11.95532 
1 1 1  -11  -20   37 o   57.044   10.993   45.400   13.855   0.0000   0.0000   45.400   13.855  ?   ?    57.044   10.993 0.000000 10.99330 
1 1 1  -11  -20   38 o   35.209   11.946   18.628   11.497   0.0000   0.0000   18.628   11.497  ?   ?    35.209   11.946 0.000000 11.94601 
1 1 1  -11  -20   39 o   21.086   9.5593  -1.3806   9.9817   0.0000   0.0000  -1.3806   9.9817  ?   ?    21.086   9.5593 0.000000 9.559263 
1 1 1  -11  -19    1 o  531.701   18.418  3258.60  224.157   0.0000   0.0000  3258.60  224.157  ?   ?   531.701   18.418 0.000000 18.41796 
1 1 1  -11  -19    2 o  1026.71   33.738 12284.15  793.017   0.0000   0.0000 12284.15  793.017  ?   ?   1026.71   33.738 0.000000 33.73840 
1 1 1  -11  -19    3 o  635.741   15.558  4649.11  226.744   0.0000   0.0000  4649.11  226.744  ?   ?   635.741   15.558 0.000000 15.55807 
1 1 1  -11  -19    4 o  249.809   7.8476  716.694   44.885   0.0000   0.0000  716.694   44.885  ?   ?   249.809   7.8476 0.000000 7.847595 
1 1 1  -11  -19    5 o  608.819   14.784  4264.58  206.340   0.0000   0.0000  4264.58  206.340  ?   ?   608.819   14.784 0.000000 14.78415 
1 1 1  -11  -19    6 o  699.545   16.829  5639.66  269.881   0.0000   0.0000  5639.66  269.881  ?   ?   699.545   16.829 0.000000 16.82899 
1 1 1  -11  -19    7 o  241.272   7.8567  668.844   43.398   0.0000   0.0000  668.844   43.398  ?   ?   241.272   7.8567 0.000000 7.856671 
1 1 1  -11  -19    8 o  474.213   12.407  2589.40  134.767   0.0000   0.0000  2589.40  134.767  ?   ?   474.213   12.407 0.000000 12.40749 
1 1 1  -11  -19    9 o  566.497   20.080  3726.81  260.358   0.0000   0.0000  3726.81  260.358  ?   ?   566.497   20.080 0.000000 20.07991 
1 1 1  -11  -19   10 o  370.982   14.729  1591.70  125.018   0.0000   0.0000  1591.70  125.018  ?   ?   370.982   14.729 0.000000 14.72934 
1 1 1  -11  -19   11 o  400.024   14.709  1852.34  134.657   0.0000   0.0000  1852.34  134.657  ?   ?   400.024   14.709 0.000000 14.70898 
1 1 1  -11  -19   12 o  268.807   8.1623  831.506   50.240  813.976   72.616  847.600   69.580  265.354   11.968  270.926   11.227 -5.571838 16.41011 
1 1 1  -11  -19   13 o   71.950   6.8308   60.014   11.132   76.917   18.094   49.719   14.121   81.113   9.9379   64.987   9.7814 16.12634 13.94405 
1 1 1  -11  -19   14 o  478.235   17.011  2669.53  186.204   0.0000   0.0000  2669.53  186.204  ?   ?   478.235   17.011 0.000000 17.01144 
1 1 1  -11  -19   15 f  100.792   8.4613  117.812   19.371   0.0000   0.0000  117.812   19.371  ?   ?   100.792   8.4613 0.000000 8.461343 
1 1 1  -11  -19   16 o  542.312   13.349  3415.60  165.960  3488.75  236.658  3344.83  232.796  544.156   19.001  532.731   19.093 11.42505 26.93615 
1 1 1  -11  -19   17 o  157.486   6.6925  285.844   24.107  288.210   35.852  283.892   32.568  157.617   9.9735  156.582   9.1122 1.034363 13.50942 
1 1 1  -11  -19   18 o  402.209   10.562  1875.07   97.300  1890.85  139.415  1860.08  135.859  401.544   15.173  398.418   14.901 3.125824 21.26616 
1 1 1  -11  -19   19 o  180.731   6.8633  376.812   28.384  432.420   42.045  330.247   38.475  193.071   9.5289  168.558   10.002 24.51357 13.81443 
1 1 1  -11  -19   20 f  153.011   6.5969  270.247   23.086  323.441   34.577  227.464   31.010  166.924   9.0700  139.753   9.7400 27.17073 13.30912 
1 1 1  -11  -19   21 o  167.017   10.122  325.185   38.574  325.185   38.574   0.0000   0.0000  167.017   10.122  ?   ?  0.000000 10.12232 
1 1 1  -11  -19   22 f  135.997   9.9058  216.076   30.671  216.076   30.671   0.0000   0.0000  135.997   9.9058  ?   ?  0.000000 9.905819 
1 1 1  -11  -19   23 o  118.676   8.5949  164.127   23.225   0.0000   0.0000  164.127   23.225  ?   ?   118.676   8.5949 0.000000 8.594897 
1 1 1  -11  -19   24 o  274.654   8.1560  875.495   51.296  1053.79   74.434  714.235   70.789  299.943   10.843  245.922   12.599 54.02071 16.62209 
1 1 1  -11  -19   25 o   80.176   7.2427   75.038   13.169   84.959   19.413   66.580   17.923   84.646   10.210   74.641   10.787 10.00474 14.85297 
1 1 1  -11  -19   26 o  150.780   9.7459  267.150   33.507   0.0000   0.0000  267.150   33.507  ?   ?   150.780   9.7459 0.000000 9.745949 
1 1 1  -11  -19   27 o  114.931   6.5509  153.630   17.188  173.196   25.976  138.392   22.925  121.144   9.4276  108.248   9.3290 12.89581 13.26310 
1 1 1  -11  -19   28 o  127.436   6.6723  189.354   19.424  193.377   28.737  185.971   26.358  127.503   9.9094  125.322   9.2394 2.181046 13.54849 
1 1 1  -11  -19   29 o   65.177   8.2042   50.742   11.987   64.377   19.881   42.953   15.026   71.826   12.529   58.745   11.570 13.08106 17.05412 
1 1 1  -11  -19   30 o   16.357   7.5552  -5.0088   6.6327   3.2123   10.193 -11.0469   8.7352   25.801   10.643   16.901   8.0679 8.899887 13.35547 
1 1 1  -11  -19   31 o   94.832   6.7006  106.390   14.473  132.510   21.559   84.961   19.528  104.580   9.0826   82.812   10.524 21.76846 13.90102 
1 1 1  -11  -19   32 o   43.111   17.219   20.774   25.696   0.0000   0.0000   20.774   25.696  ?   ?    43.111   17.219 0.000000 17.21939 
1 1 1  -11  -19   33 f   61.383   19.037   59.349   29.565   0.0000   0.0000   59.349   29.565  ?   ?    61.383   19.037 0.000000 19.03728 
1 1 1  -11  -19   34 o   75.572   9.1863   71.884   15.588   0.0000   0.0000   71.884   15.588  ?   ?    75.572   9.1863 0.000000 9.186264 
1 1 1  -11  -19   35 o   39.569   11.929   21.668   11.714   0.0000   0.0000   21.668   11.714  ?   ?    39.569   11.929 0.000000 11.92857 
1 1 1  -11  -19   36 o   25.583   10.974   3.0386   11.528   0.0000   0.0000   3.0386   11.528  ?   ?    25.583   10.974 0.000000 10.97398 
1 1 1  -11  -19   37 o   47.024   11.839   31.673   12.752   0.0000   0.0000   31.673   12.752  ?   ?    47.024   11.839 0.000000 11.83861 
1 1 1  -11  -19   38 o   34.688   11.852   17.553   11.320   0.0000   0.0000   17.553   11.320  ?   ?    34.688   11.852 0.000000 11.85246 
1 1 1  -11  -19   39 o   19.283   8.9212  -4.1488   9.3052   0.0000   0.0000  -4.1488   9.3052  ?   ?    19.283   8.9212 0.000000 8.921249 
1 1 1  -11  -19   40 o   19.896   9.1774  -3.5892   9.7403   0.0000   0.0000  -3.5892   9.7403  ?   ?    19.896   9.1774 0.000000 9.177371 
1 1 1  -11  -18    1 o  903.878   29.764  9468.46  615.890   0.0000   0.0000  9468.46  615.890  ?   ?   903.878   29.764 0.000000 29.76368 
1 1 1  -11  -18    2 o  628.222   21.271  4553.04  305.901   0.0000   0.0000  4553.04  305.901  ?   ?   628.222   21.271 0.000000 21.27133 
1 1 1  -11  -18    3 o  393.356   14.518  1780.62  130.694   0.0000   0.0000  1780.62  130.694  ?   ?   393.356   14.518 0.000000 14.51829 
1 1 1  -11  -18    4 o  457.225   11.853  2402.36  124.133   0.0000   0.0000  2402.36  124.133  ?   ?   457.225   11.853 0.000000 11.85294 
1 1 1  -11  -18    5 o  518.517   12.920  3089.26  153.577   0.0000   0.0000  3089.26  153.577  ?   ?   518.517   12.920 0.000000 12.92009 
1 1 1  -11  -18    6 o  688.433   16.367  5455.78  258.307   0.0000   0.0000  5455.78  258.307  ?   ?   688.433   16.367 0.000000 16.36720 
1 1 1  -11  -18    7 o  117.223   6.8710  158.180   18.383   0.0000   0.0000  158.180   18.383  ?   ?   117.223   6.8710 0.000000 6.870955 
1 1 1  -11  -18    8 o  597.210   14.666  4106.27  200.784   0.0000   0.0000  4106.27  200.784  ?   ?   597.210   14.666 0.000000 14.66572 
1 1 1  -11  -18    9 o  378.383   10.183  1646.40   88.249   0.0000   0.0000  1646.40   88.249  ?   ?   378.383   10.183 0.000000 10.18294 
1 1 1  -11  -18   10 o  222.270   11.480  569.914   58.296   0.0000   0.0000  569.914   58.296  ?   ?   222.270   11.480 0.000000 11.47977 
1 1 1  -11  -18   11 o  360.382   14.459  1501.49  119.209   0.0000   0.0000  1501.49  119.209  ?   ?   360.382   14.459 0.000000 14.45865 
1 1 1  -11  -18   12 o  144.047   6.8061  238.797   22.412   0.0000   0.0000  238.797   22.412  ?   ?   144.047   6.8061 0.000000 6.806097 
1 1 1  -11  -18   13 o  160.498   9.1335  297.332   33.466   0.0000   0.0000  297.332   33.466  ?   ?   160.498   9.1335 0.000000 9.133503 
1 1 1  -11  -18   14 o  139.673   6.5841  224.613   21.023  233.460   31.404  217.428   28.299  142.041   9.7024  137.141   9.0519 4.900162 13.26928 
1 1 1  -11  -18   15 o  385.138   14.329  1723.29  126.289   0.0000   0.0000  1723.29  126.289  ?   ?   385.138   14.329 0.000000 14.32874 
1 1 1  -11  -18   16 o  154.628   9.0636  276.506   31.987   0.0000   0.0000  276.506   31.987  ?   ?   154.628   9.0636 0.000000 9.063551 
1 1 1  -11  -18   17 o  329.519   9.1614  1253.38   69.138  1314.01   99.697  1197.22   95.962  336.231   12.959  320.879   13.073 15.35193 18.40721 
1 1 1  -11  -18   18 o   37.687   9.4588   17.042   8.1582   23.921   13.627   13.198   10.185   44.797   12.693   34.395   11.233 10.40184 16.94964 
1 1 1  -11  -18   19 o   93.963   6.5448  102.107   14.010  112.939   21.534   94.158   18.448   98.356   9.6756   89.829   9.0829 8.526695 13.27088 
1 1 1  -11  -18   20 o  137.949   9.8805  221.544   31.039  221.544   31.039   0.0000   0.0000  137.949   9.8805  ?   ?  0.000000 9.880485 
1 1 1  -11  -18   21 o   52.197   7.1370   31.995   8.3166   24.271   14.685   35.642   10.091   45.139   13.295   54.939   8.2683 -9.799927 15.65652 
1 1 1  -11  -18   22 o   93.747   10.213  103.297   21.595  103.297   21.595   0.0000   0.0000   93.747   10.213  ?   ?  0.000000 10.21315 
1 1 1  -11  -18   23 o  235.135   11.283  646.855   60.642  646.855   60.642   0.0000   0.0000  235.135   11.283  ?   ?  0.000000 11.28301 
1 1 1  -11  -18   24 o   52.775   7.8493   32.923   9.2078   48.713   15.615   24.505   11.401   63.693   11.098   44.920   11.129 18.77301 15.71641 
1 1 1  -11  -18   25 o  172.867   6.7956  345.935   26.878  437.769   40.217  271.809   36.132  193.771   9.0789  152.154   10.422 41.61752 13.82172 
1 1 1  -11  -18   26 o   77.091   7.7108   69.607   13.444   81.685   18.878   57.178   19.151   82.978   10.135   68.524   12.657 14.45387 16.21472 
1 1 1  -11  -18   27 o  179.816   9.7449  380.200   40.020   0.0000   0.0000  380.200   40.020  ?   ?   179.816   9.7449 0.000000 9.744900 
1 1 1  -11  -18   28 o  169.254   9.5746  338.130   36.998   0.0000   0.0000  338.130   36.998  ?   ?   169.254   9.5746 0.000000 9.574568 
1 1 1  -11  -18   29 o   84.964   5.8003   84.132   11.230   70.264   17.598   93.659   14.586   76.218   10.338   89.287   7.1866 -13.06904 12.59043 
1 1 1  -11  -18   30 o  102.840   7.9356  125.381   18.564   0.0000   0.0000  125.381   18.564  ?   ?   102.840   7.9356 0.000000 7.935613 
1 1 1  -11  -18   31 o   76.565   8.5427   70.639   14.739   0.0000   0.0000   70.639   14.739  ?   ?    76.565   8.5427 0.000000 8.542699 
1 1 1  -11  -18   32 o  103.267   7.7211  127.720   18.146   0.0000   0.0000  127.720   18.146  ?   ?   103.267   7.7211 0.000000 7.721062 
1 1 1  -11  -18   33 o   90.724   17.259  118.153   34.585   0.0000   0.0000  118.153   34.585  ?   ?    90.724   17.259 0.000000 17.25928 
1 1 1  -11  -18   34 o   38.905   16.437   13.975   25.188   0.0000   0.0000   13.975   25.188  ?   ?    38.905   16.437 0.000000 16.43735 
1 1 1  -11  -18   35 o   74.344   9.4618   70.379   15.761   0.0000   0.0000   70.379   15.761  ?   ?    74.344   9.4618 0.000000 9.461835 
1 1 1  -11  -18   36 o   22.541   9.9486  -0.4290   10.060   0.0000   0.0000  -0.4290   10.060  ?   ?    22.541   9.9486 0.000000 9.948593 
1 1 1  -11  -18   37 o   32.546   11.455   14.005   10.609   0.0000   0.0000   14.005   10.609  ?   ?    32.546   11.455 0.000000 11.45450 
1 1 1  -11  -18   38 f   30.837   11.631   12.294   11.215   0.0000   0.0000   12.294   11.215  ?   ?    30.837   11.631 0.000000 11.63056 
1 1 1  -11  -18   39 o   41.357   12.370   26.300   12.634   0.0000   0.0000   26.300   12.634  ?   ?    41.357   12.370 0.000000 12.36990 
1 1 1  -11  -17    1 o  543.717   12.883  3394.26  160.582   0.0000   0.0000  3394.26  160.582  ?   ?   543.717   12.883 0.000000 12.88321 
1 1 1  -11  -17    2 o  924.048   30.383  9892.88  642.732   0.0000   0.0000  9892.88  642.732  ?   ?   924.048   30.383 0.000000 30.38275 
1 1 1  -11  -17    3 o  355.888   13.507  1456.77  109.999   0.0000   0.0000  1456.77  109.999  ?   ?   355.888   13.507 0.000000 13.50723 
1 1 1  -11  -17    4 f  443.817   15.894  2267.30  161.445   0.0000   0.0000  2267.30  161.445  ?   ?   443.817   15.894 0.000000 15.89363 
1 1 1  -11  -17    5 o  695.218   16.540  5559.14  263.602   0.0000   0.0000  5559.14  263.602  ?   ?   695.218   16.540 0.000000 16.53975 
1 1 1  -11  -17    6 o  669.697   16.270  5159.54  249.779   0.0000   0.0000  5159.54  249.779  ?   ?   669.697   16.270 0.000000 16.26968 
1 1 1  -11  -17    7 o  238.296   7.8045  652.184   42.577   0.0000   0.0000  652.184   42.577  ?   ?   238.296   7.8045 0.000000 7.804515 
1 1 1  -11  -17    8 o  337.938   9.4891  1312.08   73.440   0.0000   0.0000  1312.08   73.440  ?   ?   337.938   9.4891 0.000000 9.489091 
1 1 1  -11  -17    9 o   53.705   8.7702   33.968   10.425   0.0000   0.0000   33.968   10.425  ?   ?    53.705   8.7702 0.000000 8.770168 
1 1 1  -11  -17   10 o  558.052   14.011  3588.50  179.100   0.0000   0.0000  3588.50  179.100  ?   ?   558.052   14.011 0.000000 14.01091 
1 1 1  -11  -17   11 o  304.197   13.047  1067.74   90.770   0.0000   0.0000  1067.74   90.770  ?   ?   304.197   13.047 0.000000 13.04670 
1 1 1  -11  -17   12 o  283.300   12.674  926.751   82.103   0.0000   0.0000  926.751   82.103  ?   ?   283.300   12.674 0.000000 12.67394 
1 1 1  -11  -17   13 o  132.158   6.8805  201.112   20.774   0.0000   0.0000  201.112   20.774  ?   ?   132.158   6.8805 0.000000 6.880549 
1 1 1  -11  -17   14 o  177.100   7.1232  360.930   28.861   0.0000   0.0000  360.930   28.861  ?   ?   177.100   7.1232 0.000000 7.123200 
1 1 1  -11  -17   15 o  215.418   7.5682  534.176   37.316   0.0000   0.0000  534.176   37.316  ?   ?   215.418   7.5682 0.000000 7.568172 
1 1 1  -11  -17   16 o   87.595   8.4473   89.138   16.753   0.0000   0.0000   89.138   16.753  ?   ?    87.595   8.4473 0.000000 8.447273 
1 1 1  -11  -17   17 o  242.858   10.674  682.583   59.283   0.0000   0.0000  682.583   59.283  ?   ?   242.858   10.674 0.000000 10.67433 
1 1 1  -11  -17   18 o  112.272   6.3828  145.394   16.360  137.504   24.283  151.953   22.140  108.689   9.8525  114.514   8.4941 -5.824303 13.00849 
1 1 1  -11  -17   19 o  217.265   10.859  547.972   53.914  547.972   53.914   0.0000   0.0000  217.265   10.859  ?   ?  0.000000 10.85914 
1 1 1  -11  -17   20 o  189.509   6.9955  414.216   30.339  451.560   44.660  382.212   41.344  197.278   9.9067  181.442   9.9781 15.83578 14.06076 
1 1 1  -11  -17   21 o  140.327   6.5438  227.285   20.993  222.448   31.417  231.188   28.217  138.188   9.9847  141.146   8.7638 -2.957993 13.28524 
1 1 1  -11  -17   22 o  155.492   9.0073  280.835   31.970   0.0000   0.0000  280.835   31.970  ?   ?   155.492   9.0073 0.000000 9.007335 
1 1 1  -11  -17   23 o  471.490   17.561  2658.36  189.484  2658.36  189.484   0.0000   0.0000  471.490   17.561  ?   ?  0.000000 17.56147 
1 1 1  -11  -17   24 o   93.026   10.407  101.986   21.814  101.986   21.814   0.0000   0.0000   93.026   10.407  ?   ?  0.000000 10.40702 
1 1 1  -11  -17   25 o  138.444   5.6404  221.230   17.864  308.579   30.611  176.117   21.998  162.954   8.2208  123.080   7.8373 39.87369 11.35802 
1 1 1  -11  -17   26 o   89.413   7.4286   93.215   15.089   0.0000   0.0000   93.215   15.089  ?   ?    89.413   7.4286 0.000000 7.428551 
1 1 1  -11  -17   27 f  104.989   7.2847  128.401   17.424   0.0000   0.0000  128.401   17.424  ?   ?   104.989   7.2847 0.000000 7.284717 
1 1 1  -11  -17   28 o   84.906   9.4549   85.535   18.091   0.0000   0.0000   85.535   18.091  ?   ?    84.906   9.4549 0.000000 9.454856 
1 1 1  -11  -17   29 o   87.652   7.6807   90.398   15.278   0.0000   0.0000   90.398   15.278  ?   ?    87.652   7.6807 0.000000 7.680734 
1 1 1  -11  -17   30 o   64.780   8.6542   50.360   12.531   0.0000   0.0000   50.360   12.531  ?   ?    64.780   8.6542 0.000000 8.654226 
1 1 1  -11  -17   31 o   74.678   8.3253   66.876   14.010   0.0000   0.0000   66.876   14.010  ?   ?    74.678   8.3253 0.000000 8.325324 
1 1 1  -11  -17   32 o  125.770   7.7099  188.515   22.122   0.0000   0.0000  188.515   22.122  ?   ?   125.770   7.7099 0.000000 7.709862 
1 1 1  -11  -17   33 o   50.265   9.9665   31.937   11.079   0.0000   0.0000   31.937   11.079  ?   ?    50.265   9.9665 0.000000 9.966518 
1 1 1  -11  -17   34 o   68.511   18.764   72.782   30.332   0.0000   0.0000   72.782   30.332  ?   ?    68.511   18.764 0.000000 18.76404 
1 1 1  -11  -17   35 o   58.999   18.888   57.458   28.887   0.0000   0.0000   57.458   28.887  ?   ?    58.999   18.888 0.000000 18.88849 
1 1 1  -11  -17   36 o   16.305   7.8956 -13.0678   9.0868   0.0000   0.0000 -13.0678   9.0868  ?   ?    16.305   7.8956 0.000000 7.895639 
1 1 1  -11  -17   37 o   34.942   11.772   16.563   11.164   0.0000   0.0000   16.563   11.164  ?   ?    34.942   11.772 0.000000 11.77230 
1 1 1  -11  -17   38 o   44.326   12.726   29.061   13.610   0.0000   0.0000   29.061   13.610  ?   ?    44.326   12.726 0.000000 12.72636 
1 1 1  -11  -17   39 o   33.913   15.485   9.1265   26.785   0.0000   0.0000   9.1265   26.785  ?   ?    33.913   15.485 0.000000 15.48495 
1 1 1  -11  -17   40 o   34.275   12.002   17.453   11.638   0.0000   0.0000   17.453   11.638  ?   ?    34.275   12.002 0.000000 12.00218 
1 1 1  -11  -16    1 o  520.567   12.951  3110.96  154.549   0.0000   0.0000  3110.96  154.549  ?   ?   520.567   12.951 0.000000 12.95067 
1 1 1  -11  -16    2 o  698.322   16.228  5603.69  259.794   0.0000   0.0000  5603.69  259.794  ?   ?   698.322   16.228 0.000000 16.22838 
1 1 1  -11  -16    3 o  615.411   20.910  4365.01  294.565   0.0000   0.0000  4365.01  294.565  ?   ?   615.411   20.910 0.000000 20.90969 
1 1 1  -11  -16    4 o  640.131   21.630  4725.25  316.952   0.0000   0.0000  4725.25  316.952  ?   ?   640.131   21.630 0.000000 21.62965 
1 1 1  -11  -16    5 o  663.156   22.318  5074.48  338.811   0.0000   0.0000  5074.48  338.811  ?   ?   663.156   22.318 0.000000 22.31837 
1 1 1  -11  -16    6 o  1128.87   26.554 14731.15  687.186   0.0000   0.0000 14731.15  687.186  ?   ?   1128.87   26.554 0.000000 26.55407 
1 1 1  -11  -16    7 o  824.073   19.418  7823.01  366.842   0.0000   0.0000  7823.01  366.842  ?   ?   824.073   19.418 0.000000 19.41847 
1 1 1  -11  -16    8 o  732.796   17.829  6184.29  299.502   0.0000   0.0000  6184.29  299.502  ?   ?   732.796   17.829 0.000000 17.82863 
1 1 1  -11  -16    9 o  139.212   6.9472  222.873   22.101   0.0000   0.0000  222.873   22.101  ?   ?   139.212   6.9472 0.000000 6.947170 
1 1 1  -11  -16   10 o  280.794   8.7371  905.987   56.172   0.0000   0.0000  905.987   56.172  ?   ?   280.794   8.7371 0.000000 8.737055 
1 1 1  -11  -16   11 o  417.506   11.194  2005.45  107.046   0.0000   0.0000  2005.45  107.046  ?   ?   417.506   11.194 0.000000 11.19434 
1 1 1  -11  -16   12 o  291.312   12.827  979.227   85.453   0.0000   0.0000  979.227   85.453  ?   ?   291.312   12.827 0.000000 12.82738 
1 1 1  -11  -16   13 o  116.330   10.918  157.105   28.777   0.0000   0.0000  157.105   28.777  ?   ?   116.330   10.918 0.000000 10.91850 
1 1 1  -11  -16   14 o  477.438   12.100  2630.04  132.327   0.0000   0.0000  2630.04  132.327  ?   ?   477.438   12.100 0.000000 12.09996 
1 1 1  -11  -16   15 o  268.809   8.3003  831.739   51.087   0.0000   0.0000  831.739   51.087  ?   ?   268.809   8.3003 0.000000 8.300265 
1 1 1  -11  -16   16 o  159.347   6.9498  292.363   25.326   0.0000   0.0000  292.363   25.326  ?   ?   159.347   6.9498 0.000000 6.949831 
1 1 1  -11  -16   17 f  487.298   17.304  2776.09  192.992   0.0000   0.0000  2776.09  192.992  ?   ?   487.298   17.304 0.000000 17.30355 
1 1 1  -11  -16   19 o  247.244   10.820  708.501   61.181   0.0000   0.0000  708.501   61.181  ?   ?   247.244   10.820 0.000000 10.82036 
1 1 1  -11  -16   20 o  139.736   6.8466  225.307   21.865   0.0000   0.0000  225.307   21.865  ?   ?   139.736   6.8466 0.000000 6.846607 
1 1 1  -11  -16   21 o   82.631   6.9590   79.205   13.060   0.0000   0.0000   79.205   13.060  ?   ?    82.631   6.9590 0.000000 6.958973 
1 1 1  -11  -16   22 o  213.085   7.5350  524.522   36.749   0.0000   0.0000  524.522   36.749  ?   ?   213.085   7.5350 0.000000 7.534962 
1 1 1  -11  -16   23 f   32.885   9.8183   12.697   7.9648   0.0000   0.0000   12.697   7.9648  ?   ?    32.885   9.8183 0.000000 9.818332 
1 1 1  -11  -16   24 o  124.455   11.745  182.441   33.112   0.0000   0.0000  182.441   33.112  ?   ?   124.455   11.745 0.000000 11.74480 
1 1 1  -11  -16   25 o  155.040   11.776  282.968   41.541   0.0000   0.0000  282.968   41.541  ?   ?   155.040   11.776 0.000000 11.77574 
1 1 1  -11  -16   26 o  152.158   7.1529  268.366   24.881   0.0000   0.0000  268.366   24.881  ?   ?   152.158   7.1529 0.000000 7.152933 
1 1 1  -11  -16   27 o   93.960   7.3739  102.897   15.756   0.0000   0.0000  102.897   15.756  ?   ?    93.960   7.3739 0.000000 7.373875 
1 1 1  -11  -16   28 o  175.534   7.5417  358.641   30.277   0.0000   0.0000  358.641   30.277  ?   ?   175.534   7.5417 0.000000 7.541659 
1 1 1  -11  -16   29 o   92.770   9.2159  102.024   19.341   0.0000   0.0000  102.024   19.341  ?   ?    92.770   9.2159 0.000000 9.215865 
1 1 1  -11  -16   30 o  165.655   7.5760  321.827   28.694   0.0000   0.0000  321.827   28.694  ?   ?   165.655   7.5760 0.000000 7.575987 
1 1 1  -11  -16   31 o   71.594   8.4164   61.414   13.550   0.0000   0.0000   61.414   13.550  ?   ?    71.594   8.4164 0.000000 8.416389 
1 1 1  -11  -16   32 o   38.218   11.112   18.352   10.316   0.0000   0.0000   18.352   10.316  ?   ?    38.218   11.112 0.000000 11.11228 
1 1 1  -11  -16   33 o  135.395   7.5833  218.834   23.444   0.0000   0.0000  218.834   23.444  ?   ?   135.395   7.5833 0.000000 7.583334 
1 1 1  -11  -16   34 o  133.363   9.2903  218.639   28.225   0.0000   0.0000  218.639   28.225  ?   ?   133.363   9.2903 0.000000 9.290283 
1 1 1  -11  -16   35 o   77.763   18.243   93.260   31.957   0.0000   0.0000   93.260   31.957  ?   ?    77.763   18.243 0.000000 18.24325 
1 1 1  -11  -16   36 o   32.621   14.754  -0.0011   23.607   0.0000   0.0000  -0.0011   23.607  ?   ?    32.621   14.754 0.000000 14.75369 
1 1 1  -11  -16   37 o   45.586   11.506   28.644   12.023   0.0000   0.0000   28.644   12.023  ?   ?    45.586   11.506 0.000000 11.50614 
1 1 1  -11  -16   38 f   22.470   9.8002   0.7102   9.5042   0.0000   0.0000   0.7102   9.5042  ?   ?    22.470   9.8002 0.000000 9.800197 
1 1 1  -11  -16   39 o   27.217   11.303   6.6604   11.603   0.0000   0.0000   6.6604   11.603  ?   ?    27.217   11.303 0.000000 11.30328 
1 1 1  -11  -16   40 o   45.852   11.869   31.253   12.572   0.0000   0.0000   31.253   12.572  ?   ?    45.852   11.869 0.000000 11.86880 
1 1 1  -11  -15    1 o  424.105   10.876  2065.12  105.656   0.0000   0.0000  2065.12  105.656  ?   ?   424.105   10.876 0.000000 10.87633 
1 1 1  -11  -15    2 o  747.700   17.781  6426.01  304.774   0.0000   0.0000  6426.01  304.774  ?   ?   747.700   17.781 0.000000 17.78082 
1 1 1  -11  -15    3 o  255.001   8.0398  746.519   46.940   0.0000   0.0000  746.519   46.940  ?   ?   255.001   8.0398 0.000000 8.039795 
1 1 1  -11  -15    4 o  739.601   24.662  6313.37  417.551   0.0000   0.0000  6313.37  417.551  ?   ?   739.601   24.662 0.000000 24.66154 
1 1 1  -11  -15    5 o  442.420   15.873  2252.16  160.728   0.0000   0.0000  2252.16  160.728  ?   ?   442.420   15.873 0.000000 15.87314 
1 1 1  -11  -15    6 o  786.657   26.095  7153.09  469.942   0.0000   0.0000  7153.09  469.942  ?   ?   786.657   26.095 0.000000 26.09524 
1 1 1  -11  -15    7 o  280.897   8.4268  905.971   54.202   0.0000   0.0000  905.971   54.202  ?   ?   280.897   8.4268 0.000000 8.426806 
1 1 1  -11  -15    8 o  265.730   8.4269  810.938   51.269   0.0000   0.0000  810.938   51.269  ?   ?   265.730   8.4269 0.000000 8.426876 
1 1 1  -11  -15    9 o  147.245   6.7408  249.201   22.693   0.0000   0.0000  249.201   22.693  ?   ?   147.245   6.7408 0.000000 6.740782 
1 1 1  -11  -15   10 o  380.622   10.483  1664.95   91.386   0.0000   0.0000  1664.95   91.386  ?   ?   380.622   10.483 0.000000 10.48338 
1 1 1  -11  -15   11 o  727.623   17.261  6105.38  287.922   0.0000   0.0000  6105.38  287.922  ?   ?   727.623   17.261 0.000000 17.26114 
1 1 1  -11  -15   12 o  540.301   13.494  3361.30  167.133   0.0000   0.0000  3361.30  167.133  ?   ?   540.301   13.494 0.000000 13.49359 
1 1 1  -11  -15   13 o  356.755   14.365  1470.26  117.243   0.0000   0.0000  1470.26  117.243  ?   ?   356.755   14.365 0.000000 14.36506 
1 1 1  -11  -15   14 o  338.355   13.949  1323.65  107.963   0.0000   0.0000  1323.65  107.963  ?   ?   338.355   13.949 0.000000 13.94872 
1 1 1  -11  -15   15 f  120.570   6.7255  167.466   18.516   0.0000   0.0000  167.466   18.516  ?   ?   120.570   6.7255 0.000000 6.725549 
1 1 1  -11  -15   16 o   94.338   11.451  104.147   24.258   0.0000   0.0000  104.147   24.258  ?   ?    94.338   11.451 0.000000 11.45100 
1 1 1  -11  -15   17 o  126.453   6.8099  184.300   19.668   0.0000   0.0000  184.300   19.668  ?   ?   126.453   6.8099 0.000000 6.809932 
1 1 1  -11  -15   19 o  458.173   16.479  2456.72  172.807   0.0000   0.0000  2456.72  172.807  ?   ?   458.173   16.479 0.000000 16.47935 
1 1 1  -11  -15   20 o  179.480   7.1647  371.410   29.420   0.0000   0.0000  371.410   29.420  ?   ?   179.480   7.1647 0.000000 7.164744 
1 1 1  -11  -15   21 o   27.308   9.4927   7.7232   7.2724   0.0000   0.0000   7.7232   7.2724  ?   ?    27.308   9.4927 0.000000 9.492714 
1 1 1  -11  -15   22 o  203.173   7.4892  476.659   34.822   0.0000   0.0000  476.659   34.822  ?   ?   203.173   7.4892 0.000000 7.489166 
1 1 1  -11  -15   23 f  119.846   6.8375  166.084   18.708   0.0000   0.0000  166.084   18.708  ?   ?   119.846   6.8375 0.000000 6.837545 
1 1 1  -11  -15   24 o  179.891   7.2328  374.058   29.766   0.0000   0.0000  374.058   29.766  ?   ?   179.891   7.2328 0.000000 7.232770 
1 1 1  -11  -15   25 o  208.058   12.155  508.434   57.723   0.0000   0.0000  508.434   57.723  ?   ?   208.058   12.155 0.000000 12.15512 
1 1 1  -11  -15   26 o  159.380   11.909  299.488   43.197   0.0000   0.0000  299.488   43.197  ?   ?   159.380   11.909 0.000000 11.90902 
1 1 1  -11  -15   27 o  139.123   7.1529  224.529   22.736   0.0000   0.0000  224.529   22.736  ?   ?   139.123   7.1529 0.000000 7.152893 
1 1 1  -11  -15   28 o   28.382   9.5370   8.8694   7.3274   0.0000   0.0000   8.8694   7.3274  ?   ?    28.382   9.5370 0.000000 9.537032 
1 1 1  -11  -15   29 o   89.101   7.6984   93.095   15.571   0.0000   0.0000   93.095   15.571  ?   ?    89.101   7.6984 0.000000 7.698356 
1 1 1  -11  -15   30 o   21.627   9.4862  -1.7892   9.0162   0.0000   0.0000  -1.7892   9.0162  ?   ?    21.627   9.4862 0.000000 9.486176 
1 1 1  -11  -15   31 o  166.270   7.5201  325.094   28.590   0.0000   0.0000  325.094   28.590  ?   ?   166.270   7.5201 0.000000 7.520117 
1 1 1  -11  -15   32 o  107.932   7.3312  137.788   18.032   0.0000   0.0000  137.788   18.032  ?   ?   107.932   7.3312 0.000000 7.331197 
1 1 1  -11  -15   33 o  112.480   7.6007  150.818   19.484   0.0000   0.0000  150.818   19.484  ?   ?   112.480   7.6007 0.000000 7.600720 
1 1 1  -11  -15   34 o   93.078   7.8541  104.446   16.602   0.0000   0.0000  104.446   16.602  ?   ?    93.078   7.8541 0.000000 7.854087 
1 1 1  -11  -15   35 o   42.381   11.755   23.883   11.819   0.0000   0.0000   23.883   11.819  ?   ?    42.381   11.755 0.000000 11.75462 
1 1 1  -11  -15   36 f   37.781   16.118   12.899   24.624   0.0000   0.0000   12.899   24.624  ?   ?    37.781   16.118 0.000000 16.11827 
1 1 1  -11  -15   37 o   50.892   18.584   44.134   28.206   0.0000   0.0000   44.134   28.206  ?   ?    50.892   18.584 0.000000 18.58390 
1 1 1  -11  -15   39 o   23.010   10.140   0.4497   10.413   0.0000   0.0000   0.4497   10.413  ?   ?    23.010   10.140 0.000000 10.13989 
1 1 1  -11  -15   40 o   44.246   12.812   30.016   13.739   0.0000   0.0000   30.016   13.739  ?   ?    44.246   12.812 0.000000 12.81196 
1 1 1  -11  -14    1 o  198.065   7.2092  450.453   32.679   0.0000   0.0000  450.453   32.679  ?   ?   198.065   7.2092 0.000000 7.209168 
1 1 1  -11  -14    2 o  524.771   13.016  3161.07  156.588   0.0000   0.0000  3161.07  156.588  ?   ?   524.771   13.016 0.000000 13.01638 
1 1 1  -11  -14    3 o  190.416   7.1334  416.363   31.084   0.0000   0.0000  416.363   31.084  ?   ?   190.416   7.1334 0.000000 7.133432 
1 1 1  -11  -14    4 o  235.042   7.8407  634.279   42.188   0.0000   0.0000  634.279   42.188  ?   ?   235.042   7.8407 0.000000 7.840746 
1 1 1  -11  -14    5 o  186.473   9.7025  399.995   41.334   0.0000   0.0000  399.995   41.334  ?   ?   186.473   9.7025 0.000000 9.702546 
1 1 1  -11  -14    6 o  213.364   10.179  523.528   49.642   0.0000   0.0000  523.528   49.642  ?   ?   213.364   10.179 0.000000 10.17854 
1 1 1  -11  -14    7 o  792.109   26.263  7252.34  476.248   0.0000   0.0000  7252.34  476.248  ?   ?   792.109   26.263 0.000000 26.26334 
1 1 1  -11  -14    8 o  391.510   10.347  1760.35   92.785   0.0000   0.0000  1760.35   92.785  ?   ?   391.510   10.347 0.000000 10.34703 
1 1 1  -11  -14    9 o  791.977   18.706  7222.46  339.618   0.0000   0.0000  7222.46  339.618  ?   ?   791.977   18.706 0.000000 18.70592 
1 1 1  -11  -14   10 o  560.811   13.647  3615.02  175.446   0.0000   0.0000  3615.02  175.446  ?   ?   560.811   13.647 0.000000 13.64673 
1 1 1  -11  -14   11 o  356.723   9.5703  1461.98   78.192   0.0000   0.0000  1461.98   78.192  ?   ?   356.723   9.5703 0.000000 9.570277 
1 1 1  -11  -14   12 o  279.564   8.6094  898.110   55.111   0.0000   0.0000  898.110   55.111  ?   ?   279.564   8.6094 0.000000 8.609411 
1 1 1  -11  -14   13 o  181.267   7.0891  377.699   29.402   0.0000   0.0000  377.699   29.402  ?   ?   181.267   7.0891 0.000000 7.089134 
1 1 1  -11  -14   14 o  619.401   21.703  4469.05  307.700   0.0000   0.0000  4469.05  307.700  ?   ?   619.401   21.703 0.000000 21.70341 
1 1 1  -11  -14   15 o  297.922   13.045  1025.90   88.875   0.0000   0.0000  1025.90   88.875  ?   ?   297.922   13.045 0.000000 13.04466 
1 1 1  -11  -14   16 o  130.701   6.8082  196.745   20.329   0.0000   0.0000  196.745   20.329  ?   ?   130.701   6.8082 0.000000 6.808234 
1 1 1  -11  -14   18 f  337.211   9.4403  1311.37   72.905   0.0000   0.0000  1311.37   72.905  ?   ?   337.211   9.4403 0.000000 9.440282 
1 1 1  -11  -14   19 o  388.861   14.452  1760.03  128.609   0.0000   0.0000  1760.03  128.609  ?   ?   388.861   14.452 0.000000 14.45223 
1 1 1  -11  -14   20 o  410.783   15.107  1970.77  142.016   0.0000   0.0000  1970.77  142.016  ?   ?   410.783   15.107 0.000000 15.10652 
1 1 1  -11  -14   21 o  193.022   7.3158  429.698   32.313   0.0000   0.0000  429.698   32.313  ?   ?   193.022   7.3158 0.000000 7.315790 
1 1 1  -11  -14   22 o  173.638   7.0935  347.923   28.177   0.0000   0.0000  347.923   28.177  ?   ?   173.638   7.0935 0.000000 7.093549 
1 1 1  -11  -14   23 o  251.349   8.0891  730.221   46.549   0.0000   0.0000  730.221   46.549  ?   ?   251.349   8.0891 0.000000 8.089066 
1 1 1  -11  -14   24 o  290.142   8.6694  974.746   57.599   0.0000   0.0000  974.746   57.599  ?   ?   290.142   8.6694 0.000000 8.669413 
1 1 1  -11  -14   25 o   38.370   10.575   17.662   9.5997   0.0000   0.0000   17.662   9.5997  ?   ?    38.370   10.575 0.000000 10.57489 
1 1 1  -11  -14   26 o  142.206   12.229  238.741   39.480   0.0000   0.0000  238.741   39.480  ?   ?   142.206   12.229 0.000000 12.22902 
1 1 1  -11  -14   27 o   58.611   15.803   42.490   21.714   0.0000   0.0000   42.490   21.714  ?   ?    58.611   15.803 0.000000 15.80275 
1 1 1  -11  -14   28 o  194.538   7.5507  439.457   33.610   0.0000   0.0000  439.457   33.610  ?   ?   194.538   7.5507 0.000000 7.550734 
1 1 1  -11  -14   29 f  187.887   7.5891  411.007   32.621   0.0000   0.0000  411.007   32.621  ?   ?   187.887   7.5891 0.000000 7.589130 
1 1 1  -11  -14   30 o   97.964   7.4753  112.508   16.661   0.0000   0.0000  112.508   16.661  ?   ?    97.964   7.4753 0.000000 7.475315 
1 1 1  -11  -14   31 o   97.279   9.1055  112.845   20.070   0.0000   0.0000  112.845   20.070  ?   ?    97.279   9.1055 0.000000 9.105466 
1 1 1  -11  -14   32 o  158.342   7.2670  295.155   26.308   0.0000   0.0000  295.155   26.308  ?   ?   158.342   7.2670 0.000000 7.267002 
1 1 1  -11  -14   33 o  156.846   7.4472  291.639   26.701   0.0000   0.0000  291.639   26.701  ?   ?   156.846   7.4472 0.000000 7.447227 
1 1 1  -11  -14   34 o   39.513   10.837   19.991   10.109   0.0000   0.0000   19.991   10.109  ?   ?    39.513   10.837 0.000000 10.83674 
1 1 1  -11  -14   35 o   99.327   7.7129  119.230   17.425   0.0000   0.0000  119.230   17.425  ?   ?    99.327   7.7129 0.000000 7.712934 
1 1 1  -11  -14   36 o   48.433   11.232   31.148   12.228   0.0000   0.0000   31.148   12.228  ?   ?    48.433   11.232 0.000000 11.23205 
1 1 1  -11  -14   37 o   37.675   16.670   9.7975   28.419   0.0000   0.0000   9.7975   28.419  ?   ?    37.675   16.670 0.000000 16.67036 
1 1 1  -11  -14   38 o   72.879   19.724   93.385   33.750   0.0000   0.0000   93.385   33.750  ?   ?    72.879   19.724 0.000000 19.72389 
1 1 1  -11  -14   39 o   34.169   11.673   16.042   10.980   0.0000   0.0000   16.042   10.980  ?   ?    34.169   11.673 0.000000 11.67273 
1 1 1  -11  -14   40 o   50.471   12.413   37.662   14.261   0.0000   0.0000   37.662   14.261  ?   ?    50.471   12.413 0.000000 12.41297 
1 1 1  -11  -14   41 o   34.119   12.243   16.733   12.173   0.0000   0.0000   16.733   12.173  ?   ?    34.119   12.243 0.000000 12.24274 
1 1 1  -11  -13    1 o  357.251   14.120  1467.72  115.410   0.0000   0.0000  1467.72  115.410  ?   ?   357.251   14.120 0.000000 14.11979 
1 1 1  -11  -13    2 f  300.644   12.780  1039.33   87.880   0.0000   0.0000  1039.33   87.880  ?   ?   300.644   12.780 0.000000 12.77991 
1 1 1  -11  -13    3 o  641.276   21.737  4737.59  319.086   0.0000   0.0000  4737.59  319.086  ?   ?   641.276   21.737 0.000000 21.73665 
1 1 1  -11  -13    4 o  222.262   7.7517  567.211   39.436   0.0000   0.0000  567.211   39.436  ?   ?   222.262   7.7517 0.000000 7.751661 
1 1 1  -11  -13    5 o  1210.59   27.701 16910.37  768.747   0.0000   0.0000 16910.37  768.747  ?   ?   1210.59   27.701 0.000000 27.70051 
1 1 1  -11  -13    6 f  534.959   18.556  3294.53  227.220   0.0000   0.0000  3294.53  227.220  ?   ?   534.959   18.556 0.000000 18.55602 
1 1 1  -11  -13    7 o  317.902   12.580  1161.99   91.499   0.0000   0.0000  1161.99   91.499  ?   ?   317.902   12.580 0.000000 12.58004 
1 1 1  -11  -13    8 o  453.491   16.176  2366.76  167.893   0.0000   0.0000  2366.76  167.893  ?   ?   453.491   16.176 0.000000 16.17560 
1 1 1  -11  -13    9 o  1031.96   23.490 12285.94  555.715   0.0000   0.0000 12285.94  555.715  ?   ?   1031.96   23.490 0.000000 23.49048 
1 1 1  -11  -13   10 o  193.041   7.3668  428.069   32.541   0.0000   0.0000  428.069   32.541  ?   ?   193.041   7.3668 0.000000 7.366814 
1 1 1  -11  -13   11 f  406.823   10.981  1902.00  102.318   0.0000   0.0000  1902.00  102.318  ?   ?   406.823   10.981 0.000000 10.98111 
1 1 1  -11  -13   12 o   68.104   7.9723   53.952   12.211   0.0000   0.0000   53.952   12.211  ?   ?    68.104   7.9723 0.000000 7.972284 
1 1 1  -11  -13   13 o  350.397   9.5521  1411.33   76.657   0.0000   0.0000  1411.33   76.657  ?   ?   350.397   9.5521 0.000000 9.552084 
1 1 1  -11  -13   14 o   96.070   7.1164  106.521   15.561   0.0000   0.0000  106.521   15.561  ?   ?    96.070   7.1164 0.000000 7.116370 
1 1 1  -11  -13   15 o   72.030   12.958   61.615   20.610   0.0000   0.0000   61.615   20.610  ?   ?    72.030   12.958 0.000000 12.95779 
1 1 1  -11  -13   17 o  365.783   10.064  1542.22   84.314   0.0000   0.0000  1542.22   84.314  ?   ?   365.783   10.064 0.000000 10.06439 
1 1 1  -11  -13   18 o  277.566   8.3900  887.342   53.325   0.0000   0.0000  887.342   53.325  ?   ?   277.566   8.3900 0.000000 8.390036 
1 1 1  -11  -13   19 o  345.339   9.6873  1376.11   76.616   0.0000   0.0000  1376.11   76.616  ?   ?   345.339   9.6873 0.000000 9.687317 
1 1 1  -11  -13   20 o  235.426   10.529  641.566   56.681   0.0000   0.0000  641.566   56.681  ?   ?   235.426   10.529 0.000000 10.52883 
1 1 1  -11  -13   21 o   70.916   8.9778   58.936   14.269   0.0000   0.0000   58.936   14.269  ?   ?    70.916   8.9778 0.000000 8.977839 
1 1 1  -11  -13   22 o  240.610   12.366  674.898   67.982   0.0000   0.0000  674.898   67.982  ?   ?   240.610   12.366 0.000000 12.36635 
1 1 1  -11  -13   23 o  151.311   6.9797  264.339   24.145   0.0000   0.0000  264.339   24.145  ?   ?   151.311   6.9797 0.000000 6.979666 
1 1 1  -11  -13   24 o  291.743   8.8139  985.383   58.880   0.0000   0.0000  985.383   58.880  ?   ?   291.743   8.8139 0.000000 8.813922 
1 1 1  -11  -13   25 o  235.955   10.632  648.632   57.364   0.0000   0.0000  648.632   57.364  ?   ?   235.955   10.632 0.000000 10.63237 
1 1 1  -11  -13   26 o  170.041   7.2181  334.496   28.073   0.0000   0.0000  334.496   28.073  ?   ?   170.041   7.2181 0.000000 7.218099 
1 1 1  -11  -13   27 o   76.081   14.501   70.711   24.368   0.0000   0.0000   70.711   24.368  ?   ?    76.081   14.501 0.000000 14.50081 
1 1 1  -11  -13   28 o   75.495   16.006   70.770   26.840   0.0000   0.0000   70.770   26.840  ?   ?    75.495   16.006 0.000000 16.00572 
1 1 1  -11  -13   29 o   19.682   8.4571  -0.3870   6.8681   0.0000   0.0000  -0.3870   6.8681  ?   ?    19.682   8.4571 0.000000 8.457064 
1 1 1  -11  -13   30 o  143.347   7.3228  239.707   23.984   0.0000   0.0000  239.707   23.984  ?   ?   143.347   7.3228 0.000000 7.322831 
1 1 1  -11  -13   31 o   58.348   8.9285   40.974   11.564   0.0000   0.0000   40.974   11.564  ?   ?    58.348   8.9285 0.000000 8.928526 
1 1 1  -11  -13   32 o  182.038   9.8056  397.044   40.769   0.0000   0.0000  397.044   40.769  ?   ?   182.038   9.8056 0.000000 9.805589 
1 1 1  -11  -13   33 o   54.826   9.2081   36.870   11.163   0.0000   0.0000   36.870   11.163  ?   ?    54.826   9.2081 0.000000 9.208081 
1 1 1  -11  -13   34 o   30.954   10.729   11.045   9.2869   0.0000   0.0000   11.045   9.2869  ?   ?    30.954   10.729 0.000000 10.72903 
1 1 1  -11  -13   35 o   26.599   10.568   5.6877   9.6283   0.0000   0.0000   5.6877   9.6283  ?   ?    26.599   10.568 0.000000 10.56798 
1 1 1  -11  -13   36 o   51.421   10.939   34.583   12.499   0.0000   0.0000   34.583   12.499  ?   ?    51.421   10.939 0.000000 10.93940 
1 1 1  -11  -13   37 o   85.919   10.055   94.459   19.431   0.0000   0.0000   94.459   19.431  ?   ?    85.919   10.055 0.000000 10.05535 
1 1 1  -11  -13   38 o   36.696   15.960   11.099   25.058   0.0000   0.0000   11.099   25.058  ?   ?    36.696   15.960 0.000000 15.96016 
1 1 1  -11  -13   39 o   33.675   11.713   15.218   11.073   0.0000   0.0000   15.218   11.073  ?   ?    33.675   11.713 0.000000 11.71314 
1 1 1  -11  -13   40 o   50.010   11.099   35.039   12.392   0.0000   0.0000   35.039   12.392  ?   ?    50.010   11.099 0.000000 11.09904 
1 1 1  -11  -13   41 o   27.648   10.904   8.4998   10.179   0.0000   0.0000   8.4998   10.179  ?   ?    27.648   10.904 0.000000 10.90355 
1 1 1  -11  -12    1 o  292.367   12.523  983.004   83.739   0.0000   0.0000  983.004   83.739  ?   ?   292.367   12.523 0.000000 12.52295 
1 1 1  -11  -12    2 o  642.504   22.047  4757.46  324.244   0.0000   0.0000  4757.46  324.244  ?   ?   642.504   22.047 0.000000 22.04655 
1 1 1  -11  -12    3 o  729.829   17.269  6120.65  288.919  6092.23  406.849  6149.55  410.361  726.816   24.453  730.214   24.549 -3.397461 34.64960 
1 1 1  -11  -12    4 o  883.010   20.758  8968.70  420.201   0.0000   0.0000  8968.70  420.201  ?   ?   883.010   20.758 0.000000 20.75831 
1 1 1  -11  -12    5 o  187.551   7.1893  403.951   30.853   0.0000   0.0000  403.951   30.853  ?   ?   187.551   7.1893 0.000000 7.189276 
1 1 1  -11  -12    6 o  1006.05   23.273 11655.34  536.755   0.0000   0.0000 11655.34  536.755  ?   ?   1006.05   23.273 0.000000 23.27323 
1 1 1  -11  -12    7 o  416.228   15.201  1992.59  144.804   0.0000   0.0000  1992.59  144.804  ?   ?   416.228   15.201 0.000000 15.20131 
1 1 1  -11  -12    8 o  706.804   23.664  5764.04  382.891   0.0000   0.0000  5764.04  382.891  ?   ?   706.804   23.664 0.000000 23.66406 
1 1 1  -11  -12    9 o  595.030   14.138  4067.05  192.858   0.0000   0.0000  4067.05  192.858  ?   ?   595.030   14.138 0.000000 14.13836 
1 1 1  -11  -12   10 o  1035.10   23.933 12366.43  567.909   0.0000   0.0000 12366.43  567.909  ?   ?   1035.10   23.933 0.000000 23.93312 
1 1 1  -11  -12   11 o  483.991   12.299  2692.41  136.345   0.0000   0.0000  2692.41  136.345  ?   ?   483.991   12.299 0.000000 12.29854 
1 1 1  -11  -12   12 o  401.355   10.599  1851.14   97.438   0.0000   0.0000  1851.14   97.438  ?   ?   401.355   10.599 0.000000 10.59934 
1 1 1  -11  -12   13 o  304.525   8.9401  1065.61   62.344   0.0000   0.0000  1065.61   62.344  ?   ?   304.525   8.9401 0.000000 8.940062 
1 1 1  -11  -12   14 o  246.937   8.0203  700.826   45.342   0.0000   0.0000  700.826   45.342  ?   ?   246.937   8.0203 0.000000 8.020299 
1 1 1  -11  -12   16 o  309.067   13.330  1104.22   94.224   0.0000   0.0000  1104.22   94.224  ?   ?   309.067   13.330 0.000000 13.32999 
1 1 1  -11  -12   17 o  313.589   13.477  1138.29   96.655   0.0000   0.0000  1138.29   96.655  ?   ?   313.589   13.477 0.000000 13.47663 
1 1 1  -11  -12   18 o  300.926   8.7915  1043.00   60.584   0.0000   0.0000  1043.00   60.584  ?   ?   300.926   8.7915 0.000000 8.791543 
1 1 1  -11  -12   19 o  175.773   7.0836  355.759   28.485   0.0000   0.0000  355.759   28.485  ?   ?   175.773   7.0836 0.000000 7.083640 
1 1 1  -11  -12   20 o   47.613   8.6589   26.917   9.1032   0.0000   0.0000   26.917   9.1032  ?   ?    47.613   8.6589 0.000000 8.658878 
1 1 1  -11  -12   21 o   70.872   8.9532   58.833   14.222   0.0000   0.0000   58.833   14.222  ?   ?    70.872   8.9532 0.000000 8.953189 
1 1 1  -11  -12   22 o  297.366   12.015  1028.14   81.739   0.0000   0.0000  1028.14   81.739  ?   ?   297.366   12.015 0.000000 12.01523 
1 1 1  -11  -12   23 o   96.624   6.7978  108.034   14.961   0.0000   0.0000  108.034   14.961  ?   ?    96.624   6.7978 0.000000 6.797821 
1 1 1  -11  -12   24 o  204.512   7.5078  483.065   35.139   0.0000   0.0000  483.065   35.139  ?   ?   204.512   7.5078 0.000000 7.507778 
1 1 1  -11  -12   25 o  268.831   8.6439  836.746   53.201   0.0000   0.0000  836.746   53.201  ?   ?   268.831   8.6439 0.000000 8.643899 
1 1 1  -11  -12   26 o  243.605   8.2962  687.350   46.263   0.0000   0.0000  687.350   46.263  ?   ?   243.605   8.2962 0.000000 8.296247 
1 1 1  -11  -12   27 o  314.056   9.2643  1146.66   66.626   0.0000   0.0000  1146.66   66.626  ?   ?   314.056   9.2643 0.000000 9.264303 
1 1 1  -11  -12   28 o  121.452   12.358  175.239   33.929   0.0000   0.0000  175.239   33.929  ?   ?   121.452   12.358 0.000000 12.35808 
1 1 1  -11  -12   29 o   37.075   15.242   6.6839   20.811   0.0000   0.0000   6.6839   20.811  ?   ?    37.075   15.242 0.000000 15.24226 
1 1 1  -11  -12   30 f  103.701   7.0911  125.457   16.756   0.0000   0.0000  125.457   16.756  ?   ?   103.701   7.0911 0.000000 7.091139 
1 1 1  -11  -12   31 o   90.077   7.3639   95.282   15.074   0.0000   0.0000   95.282   15.074  ?   ?    90.077   7.3639 0.000000 7.363916 
1 1 1  -11  -12   32 o   53.777   10.656   35.781   12.672   0.0000   0.0000   35.781   12.672  ?   ?    53.777   10.656 0.000000 10.65557 
1 1 1  -11  -12   33 o  112.953   8.9805  153.062   23.063   0.0000   0.0000  153.062   23.063  ?   ?   112.953   8.9805 0.000000 8.980534 
1 1 1  -11  -12   34 o  109.532   7.4503  142.758   18.596   0.0000   0.0000  142.758   18.596  ?   ?   109.532   7.4503 0.000000 7.450277 
1 1 1  -11  -12   35 o  104.862   7.5376  131.814   17.999   0.0000   0.0000  131.814   17.999  ?   ?   104.862   7.5376 0.000000 7.537629 
1 1 1  -11  -12   37 o   94.880   8.1711  110.713   17.600   0.0000   0.0000  110.713   17.600  ?   ?    94.880   8.1711 0.000000 8.171096 
1 1 1  -11  -12   38 o   51.672   11.261   35.838   12.962   0.0000   0.0000   35.838   12.962  ?   ?    51.672   11.261 0.000000 11.26091 
1 1 1  -11  -12   39 o   33.094   15.290  -1.9258   27.196   0.0000   0.0000  -1.9258   27.196  ?   ?    33.094   15.290 0.000000 15.29032 
1 1 1  -11  -12   40 o   73.627   9.6469   71.374   15.891   0.0000   0.0000   71.374   15.891  ?   ?    73.627   9.6469 0.000000 9.646870 
1 1 1  -11  -12   41 o   48.326   11.794   33.626   12.950   0.0000   0.0000   33.626   12.950  ?   ?    48.326   11.794 0.000000 11.79437 
1 1 1  -11  -11    1 o  325.085   9.2464  1213.37   68.838  1150.26   96.289  1279.35   98.449  316.217   13.313  333.553   12.899 -17.33630 18.53700 
1 1 1  -11  -11    2 o  588.135   20.445  3985.20  275.233   0.0000   0.0000  3985.20  275.233  ?   ?   588.135   20.445 0.000000 20.44491 
1 1 1  -11  -11    3 o  538.876   19.036  3343.11  234.794   0.0000   0.0000  3343.11  234.794  ?   ?   538.876   19.036 0.000000 19.03629 
1 1 1  -11  -11    4 f  446.103   11.576  2285.12  118.288  2447.51  165.778  2116.69  168.834  461.358   15.697  428.863   17.208 32.49445 23.29182 
1 1 1  -11  -11    5 o  121.102   9.7012  169.305   26.707   0.0000   0.0000  169.305   26.707  ?   ?   121.102   9.7012 0.000000 9.701230 
1 1 1  -11  -11    6 o  956.580   22.332 10531.17  489.718   0.0000   0.0000 10531.17  489.718  ?   ?   956.580   22.332 0.000000 22.33188 
1 1 1  -11  -11    7 o  533.328   13.184  3265.15  161.195   0.0000   0.0000  3265.15  161.195  ?   ?   533.328   13.184 0.000000 13.18431 
1 1 1  -11  -11    8 o  229.441   10.559  605.300   55.391   0.0000   0.0000  605.300   55.391  ?   ?   229.441   10.559 0.000000 10.55923 
1 1 1  -11  -11    9 o  399.691   14.734  1837.57  134.771   0.0000   0.0000  1837.57  134.771  ?   ?   399.691   14.734 0.000000 14.73388 
1 1 1  -11  -11   10 o  675.823   16.188  5250.52  250.796   0.0000   0.0000  5250.52  250.796  ?   ?   675.823   16.188 0.000000 16.18784 
1 1 1  -11  -11   11 o  725.858   16.891  6061.21  281.072   0.0000   0.0000  6061.21  281.072  ?   ?   725.858   16.891 0.000000 16.89146 
1 1 1  -11  -11   12 o  257.051   8.2107  758.909   48.322   0.0000   0.0000  758.909   48.322  ?   ?   257.051   8.2107 0.000000 8.210716 
1 1 1  -11  -11   13 o  121.351   6.8118  169.468   18.874   0.0000   0.0000  169.468   18.874  ?   ?   121.351   6.8118 0.000000 6.811765 
1 1 1  -11  -11   14 o   92.501   12.053  100.050   24.952   0.0000   0.0000  100.050   24.952  ?   ?    92.501   12.053 0.000000 12.05312 
1 1 1  -11  -11   15 o  216.484   7.5947  538.721   37.633   0.0000   0.0000  538.721   37.633  ?   ?   216.484   7.5947 0.000000 7.594744 
1 1 1  -11  -11   16 o  410.020   10.930  1936.31  102.648   0.0000   0.0000  1936.31  102.648  ?   ?   410.020   10.930 0.000000 10.93032 
1 1 1  -11  -11   17 o  235.583   11.864  641.431   63.866   0.0000   0.0000  641.431   63.866  ?   ?   235.583   11.864 0.000000 11.86388 
1 1 1  -11  -11   18 o  100.860   11.174  118.711   25.402   0.0000   0.0000  118.711   25.402  ?   ?   100.860   11.174 0.000000 11.17354 
1 1 1  -11  -11   19 o  182.070   7.3100  381.709   30.449   0.0000   0.0000  381.709   30.449  ?   ?   182.070   7.3100 0.000000 7.309995 
1 1 1  -11  -11   20 o  318.317   9.2797  1168.70   67.644   0.0000   0.0000  1168.70   67.644  ?   ?   318.317   9.2797 0.000000 9.279689 
1 1 1  -11  -11   21 o  104.546   6.6413  126.183   15.835   0.0000   0.0000  126.183   15.835  ?   ?   104.546   6.6413 0.000000 6.641324 
1 1 1  -11  -11   22 o   71.265   8.5097   59.383   13.628   0.0000   0.0000   59.383   13.628  ?   ?    71.265   8.5097 0.000000 8.509703 
1 1 1  -11  -11   23 o  127.933   8.5560  189.734   24.949   0.0000   0.0000  189.734   24.949  ?   ?   127.933   8.5560 0.000000 8.555971 
1 1 1  -11  -11   24 o  205.663   7.5086  488.357   35.341   0.0000   0.0000  488.357   35.341  ?   ?   205.663   7.5086 0.000000 7.508620 
1 1 1  -11  -11   25 o  210.006   7.5408  509.498   36.245   0.0000   0.0000  509.498   36.245  ?   ?   210.006   7.5408 0.000000 7.540817 
1 1 1  -11  -11   26 o   65.739   8.0058   50.663   11.816   0.0000   0.0000   50.663   11.816  ?   ?    65.739   8.0058 0.000000 8.005779 
1 1 1  -11  -11   27 o   77.431   7.7139   69.992   13.511   0.0000   0.0000   69.992   13.511  ?   ?    77.431   7.7139 0.000000 7.713939 
1 1 1  -11  -11   28 o  276.954   13.640  908.348   86.333   0.0000   0.0000  908.348   86.333  ?   ?   276.954   13.640 0.000000 13.63985 
1 1 1  -11  -11   29 o  219.638   12.764  572.827   63.992   0.0000   0.0000  572.827   63.992  ?   ?   219.638   12.764 0.000000 12.76423 
1 1 1  -11  -11   30 o   33.227   14.363  -0.6276   20.045   0.0000   0.0000  -0.6276   20.045  ?   ?    33.227   14.363 0.000000 14.36349 
1 1 1  -11  -11   31 o  174.045   7.5264  353.972   29.959   0.0000   0.0000  353.972   29.959  ?   ?   174.045   7.5264 0.000000 7.526423 
1 1 1  -11  -11   32 o   38.339   10.633   18.144   9.6711   0.0000   0.0000   18.144   9.6711  ?   ?    38.339   10.633 0.000000 10.63259 
1 1 1  -11  -11   33 o   69.631   9.5051   58.888   14.777   0.0000   0.0000   58.888   14.777  ?   ?    69.631   9.5051 0.000000 9.505148 
1 1 1  -11  -11   34 o  102.523   8.9702  126.895   20.870   0.0000   0.0000  126.895   20.870  ?   ?   102.523   8.9702 0.000000 8.970240 
1 1 1  -11  -11   35 o   77.243   16.827   83.580   28.953   0.0000   0.0000   83.580   28.953  ?   ?    77.243   16.827 0.000000 16.82747 
1 1 1  -11  -11   36 o   55.931   9.9886   39.659   12.337   0.0000   0.0000   39.659   12.337  ?   ?    55.931   9.9886 0.000000 9.988559 
1 1 1  -11  -11   37 o   39.622   11.723   20.933   11.396   0.0000   0.0000   20.933   11.396  ?   ?    39.622   11.723 0.000000 11.72336 
1 1 1  -11  -11   38 o   26.488   10.813   5.2625   10.382   0.0000   0.0000   5.2625   10.382  ?   ?    26.488   10.813 0.000000 10.81325 
1 1 1  -11  -11   39 o   50.285   11.797   34.881   13.363   0.0000   0.0000   34.881   13.363  ?   ?    50.285   11.797 0.000000 11.79695 
1 1 1  -11  -11   40 o   40.443   16.809   24.258   25.688   0.0000   0.0000   24.258   25.688  ?   ?    40.443   16.809 0.000000 16.80903 
1 1 1  -11  -11   41 o   12.564   6.2535 -16.5049   7.1070   0.0000   0.0000 -16.5049   7.1070  ?   ?    12.564   6.2535 0.000000 6.253471 
1 1 1  -11  -10    1 o   59.001   6.6052   40.421   8.7808   43.435   12.332   37.321   12.506   60.859   9.1197   56.179   10.081 4.679497 13.59373 
1 1 1  -11  -10    2 o  144.518   9.7519  240.715   32.119   0.0000   0.0000  240.715   32.119  ?   ?   144.518   9.7519 0.000000 9.751912 
1 1 1  -11  -10    3 o  698.975   23.715  5635.50  379.453   0.0000   0.0000  5635.50  379.453  ?   ?   698.975   23.715 0.000000 23.71516 
1 1 1  -11  -10    4 o  220.868   11.016  561.115   55.603   0.0000   0.0000  561.115   55.603  ?   ?   220.868   11.016 0.000000 11.01641 
1 1 1  -11  -10    5 o  333.284   9.4577  1275.14   72.187  1340.39  100.774  1206.38  103.454  341.495   12.896  323.868   13.967 17.62708 19.00998 
1 1 1  -11  -10    6 o  684.164   16.168  5376.34  253.578   0.0000   0.0000  5376.34  253.578  ?   ?   684.164   16.168 0.000000 16.16784 
1 1 1  -11  -10    7 f  715.029   16.912  5873.92  277.209   0.0000   0.0000  5873.92  277.209  ?   ?   715.029   16.912 0.000000 16.91161 
1 1 1  -11  -10    8 o  928.330   21.528  9917.73  458.149   0.0000   0.0000  9917.73  458.149  ?   ?   928.330   21.528 0.000000 21.52809 
1 1 1  -11  -10    9 o  574.736   19.728  3804.48  259.542   0.0000   0.0000  3804.48  259.542  ?   ?   574.736   19.728 0.000000 19.72805 
1 1 1  -11  -10   10 o  1286.89   42.049 19349.27  1238.84   0.0000   0.0000 19349.27  1238.84  ?   ?   1286.89   42.049 0.000000 42.04926 
1 1 1  -11  -10   11 o  623.688   15.142  4470.77  216.499   0.0000   0.0000  4470.77  216.499  ?   ?   623.688   15.142 0.000000 15.14221 
1 1 1  -11  -10   12 o  302.169   8.6818  1048.52   60.077   0.0000   0.0000  1048.52   60.077  ?   ?   302.169   8.6818 0.000000 8.681824 
1 1 1  -11  -10   13 o  315.837   13.419  1148.89   96.935   0.0000   0.0000  1148.89   96.935  ?   ?   315.837   13.419 0.000000 13.41866 
1 1 1  -11  -10   14 o  347.609   13.305  1392.17  105.832   0.0000   0.0000  1392.17  105.832  ?   ?   347.609   13.305 0.000000 13.30543 
1 1 1  -11  -10   15 o  467.246   11.909  2513.35  127.455   0.0000   0.0000  2513.35  127.455  ?   ?   467.246   11.909 0.000000 11.90877 
1 1 1  -11  -10   16 o  140.537   6.8706  227.269   22.068   0.0000   0.0000  227.269   22.068  ?   ?   140.537   6.8706 0.000000 6.870620 
1 1 1  -11  -10   17 o  246.501   12.085  702.052   68.084   0.0000   0.0000  702.052   68.084  ?   ?   246.501   12.085 0.000000 12.08514 
1 1 1  -11  -10   18 o  157.276   10.894  286.393   39.036   0.0000   0.0000  286.393   39.036  ?   ?   157.276   10.894 0.000000 10.89410 
1 1 1  -11  -10   19 f  281.455   12.880  917.796   82.884   0.0000   0.0000  917.796   82.884  ?   ?   281.455   12.880 0.000000 12.88001 
1 1 1  -11  -10   20 o  148.113   6.8199  252.680   23.094   0.0000   0.0000  252.680   23.094  ?   ?   148.113   6.8199 0.000000 6.819872 
1 1 1  -11  -10   21 o  497.289   12.597  2867.20  143.494   0.0000   0.0000  2867.20  143.494  ?   ?   497.289   12.597 0.000000 12.59721 
1 1 1  -11  -10   22 o  434.347   11.198  2185.45  111.407   0.0000   0.0000  2185.45  111.407  ?   ?   434.347   11.198 0.000000 11.19793 
1 1 1  -11  -10   23 o  384.123   14.373  1725.30  126.346   0.0000   0.0000  1725.30  126.346  ?   ?   384.123   14.373 0.000000 14.37335 
1 1 1  -11  -10   24 o  119.734   8.4827  166.333   23.133   0.0000   0.0000  166.333   23.133  ?   ?   119.734   8.4827 0.000000 8.482694 
1 1 1  -11  -10   25 o  335.917   9.4179  1307.18   72.453   0.0000   0.0000  1307.18   72.453  ?   ?   335.917   9.4179 0.000000 9.417855 
1 1 1  -11  -10   26 o   77.892   7.3513   70.617   12.971   0.0000   0.0000   70.617   12.971  ?   ?    77.892   7.3513 0.000000 7.351283 
1 1 1  -11  -10   27 o  317.216   9.4232  1168.76   68.449   0.0000   0.0000  1168.76   68.449  ?   ?   317.216   9.4232 0.000000 9.423169 
1 1 1  -11  -10   28 o   57.376   15.930   40.459   21.695   0.0000   0.0000   40.459   21.695  ?   ?    57.376   15.930 0.000000 15.92993 
1 1 1  -11  -10   29 o  117.592   7.1741  160.631   19.248   0.0000   0.0000  160.631   19.248  ?   ?   117.592   7.1741 0.000000 7.174127 
1 1 1  -11  -10   30 o  246.485   13.516  727.931   76.082   0.0000   0.0000  727.931   76.082  ?   ?   246.485   13.516 0.000000 13.51620 
1 1 1  -11  -10   31 o   44.700   15.583   22.771   19.604   0.0000   0.0000   22.771   19.604  ?   ?    44.700   15.583 0.000000 15.58254 
1 1 1  -11  -10   32 o   64.592   8.0398   49.665   11.648   0.0000   0.0000   49.665   11.648  ?   ?    64.592   8.0398 0.000000 8.039755 
1 1 1  -11  -10   33 f   52.111   9.0005   33.083   10.363   0.0000   0.0000   33.083   10.363  ?   ?    52.111   9.0005 0.000000 9.000482 
1 1 1  -11  -10   34 o   79.056   9.1267   75.746   16.237   0.0000   0.0000   75.746   16.237  ?   ?    79.056   9.1267 0.000000 9.126745 
1 1 1  -11  -10   35 o   63.152   9.6921   49.397   13.584   0.0000   0.0000   49.397   13.584  ?   ?    63.152   9.6921 0.000000 9.692071 
1 1 1  -11  -10   36 o   62.649   9.7585   49.191   13.559   0.0000   0.0000   49.191   13.559  ?   ?    62.649   9.7585 0.000000 9.758536 
1 1 1  -11  -10   37 f   34.989   11.701   15.574   11.031   0.0000   0.0000   15.574   11.031  ?   ?    34.989   11.701 0.000000 11.70089 
1 1 1  -11  -10   38 o   61.820   9.6953   48.750   13.289   0.0000   0.0000   48.750   13.289  ?   ?    61.820   9.6953 0.000000 9.695342 
1 1 1  -11  -10   39 o   40.219   11.221   21.968   10.736   0.0000   0.0000   21.968   10.736  ?   ?    40.219   11.221 0.000000 11.22131 
1 1 1  -11  -10   40 o   11.108   5.5836 -18.1868   6.3432   0.0000   0.0000 -18.1868   6.3432  ?   ?    11.108   5.5836 0.000000 5.583591 
1 1 1  -11  -10   41 o   24.055   11.699 -23.1317   20.523   0.0000   0.0000 -23.1317   20.523  ?   ?    24.055   11.699 0.000000 11.69870 
1 1 1  -11   -9    1 o  182.600   7.1513  383.009   29.878  407.228   41.825  357.772   42.695  188.127   9.7311  176.231   10.617 11.89590 14.40214 
1 1 1  -11   -9    2 o  794.213   18.719  7258.21  340.817  7623.91  481.162  6889.99  482.817  812.140   25.877  771.641   27.337 40.49860 37.64243 
1 1 1  -11   -9    3 o  638.212   21.912  4696.20  320.109   0.0000   0.0000  4696.20  320.109  ?   ?   638.212   21.912 0.000000 21.91181 
1 1 1  -11   -9    4 o  462.782   16.889  2464.24  178.875   0.0000   0.0000  2464.24  178.875  ?   ?   462.782   16.889 0.000000 16.88900 
1 1 1  -11   -9    5 o  661.361   22.595  5039.95  342.074   0.0000   0.0000  5039.95  342.074  ?   ?   661.361   22.595 0.000000 22.59547 
1 1 1  -11   -9    6 o  588.635   14.416  3977.92  194.525  4218.93  273.570  3731.45  276.655  605.461   19.736  569.182   21.240 36.27924 28.99390 
1 1 1  -11   -9    7 o  137.860   6.8134  218.454   21.466  256.496   29.725  176.990   31.033  149.292   8.7233  123.712   11.059 25.58080 14.08525 
1 1 1  -11   -9    8 o  183.037   7.1321  384.757   29.869   0.0000   0.0000  384.757   29.869  ?   ?   183.037   7.1321 0.000000 7.132054 
1 1 1  -11   -9    9 o  1219.71   27.477 17166.53  768.286   0.0000   0.0000 17166.53  768.286  ?   ?   1219.71   27.477 0.000000 27.47689 
1 1 1  -11   -9   10 o  272.772   11.532  855.469   71.949   0.0000   0.0000  855.469   71.949  ?   ?   272.772   11.532 0.000000 11.53207 
1 1 1  -11   -9   11 o  710.442   23.795  5827.92  386.997   0.0000   0.0000  5827.92  386.997  ?   ?   710.442   23.795 0.000000 23.79538 
1 1 1  -11   -9   12 o  499.078   18.101  2870.78  206.748   0.0000   0.0000  2870.78  206.748  ?   ?   499.078   18.101 0.000000 18.10059 
1 1 1  -11   -9   13 f  486.287   17.122  2726.11  190.579   0.0000   0.0000  2726.11  190.579  ?   ?   486.287   17.122 0.000000 17.12233 
1 1 1  -11   -9   14 f  530.129   13.236  3232.22  160.861   0.0000   0.0000  3232.22  160.861  ?   ?   530.129   13.236 0.000000 13.23636 
1 1 1  -11   -9   15 o  555.339   13.477  3550.63  171.579   0.0000   0.0000  3550.63  171.579  ?   ?   555.339   13.477 0.000000 13.47739 
1 1 1  -11   -9   16 o  630.414   15.559  4588.50  224.858   0.0000   0.0000  4588.50  224.858  ?   ?   630.414   15.559 0.000000 15.55908 
1 1 1  -11   -9   17 o  403.956   10.914  1879.85  100.973   0.0000   0.0000  1879.85  100.973  ?   ?   403.956   10.914 0.000000 10.91363 
1 1 1  -11   -9   18 o  253.980   8.3239  742.365   48.399   0.0000   0.0000  742.365   48.399  ?   ?   253.980   8.3239 0.000000 8.323914 
1 1 1  -11   -9   19 o  275.102   12.761  876.384   80.262   0.0000   0.0000  876.384   80.262  ?   ?   275.102   12.761 0.000000 12.76147 
1 1 1  -11   -9   20 o  235.047   12.074  640.146   64.839   0.0000   0.0000  640.146   64.839  ?   ?   235.047   12.074 0.000000 12.07365 
1 1 1  -11   -9   21 o  483.931   12.131  2711.67  134.476   0.0000   0.0000  2711.67  134.476  ?   ?   483.931   12.131 0.000000 12.13126 
1 1 1  -11   -9   22 o  157.979   6.9843  287.684   25.232   0.0000   0.0000  287.684   25.232  ?   ?   157.979   6.9843 0.000000 6.984341 
1 1 1  -11   -9   23 o  208.399   7.4063  500.808   35.327   0.0000   0.0000  500.808   35.327  ?   ?   208.399   7.4063 0.000000 7.406303 
1 1 1  -11   -9   24 o  194.922   9.6659  440.504   43.057   0.0000   0.0000  440.504   43.057  ?   ?   194.922   9.6659 0.000000 9.665854 
1 1 1  -11   -9   25 o  149.378   8.8802  258.810   30.272   0.0000   0.0000  258.810   30.272  ?   ?   149.378   8.8802 0.000000 8.880247 
1 1 1  -11   -9   26 f  153.321   7.1398  271.649   25.026   0.0000   0.0000  271.649   25.026  ?   ?   153.321   7.1398 0.000000 7.139820 
1 1 1  -11   -9   27 o  130.214   7.1237  196.247   21.184   0.0000   0.0000  196.247   21.184  ?   ?   130.214   7.1237 0.000000 7.123657 
1 1 1  -11   -9   28 o  121.773   7.0914  171.837   19.711   0.0000   0.0000  171.837   19.711  ?   ?   121.773   7.0914 0.000000 7.091383 
1 1 1  -11   -9   29 o   93.141   7.3812  101.031   15.632   0.0000   0.0000  101.031   15.632  ?   ?    93.141   7.3812 0.000000 7.381183 
1 1 1  -11   -9   30 o  146.167   7.2430  248.317   24.194   0.0000   0.0000  248.317   24.194  ?   ?   146.167   7.2430 0.000000 7.243021 
1 1 1  -11   -9   31 o  201.844   12.869  490.300   59.236   0.0000   0.0000  490.300   59.236  ?   ?   201.844   12.869 0.000000 12.86871 
1 1 1  -11   -9   32 o   99.671   13.713  123.229   30.504   0.0000   0.0000  123.229   30.504  ?   ?    99.671   13.713 0.000000 13.71323 
1 1 1  -11   -9   33 o  129.198   13.502  208.080   39.400   0.0000   0.0000  208.080   39.400  ?   ?   129.198   13.502 0.000000 13.50179 
1 1 1  -11   -9   35 o  102.341   8.9073  126.770   20.690   0.0000   0.0000  126.770   20.690  ?   ?   102.341   8.9073 0.000000 8.907329 
1 1 1  -11   -9   36 o   26.155   9.9878   6.4381   8.3326   0.0000   0.0000   6.4381   8.3326  ?   ?    26.155   9.9878 0.000000 9.987827 
1 1 1  -11   -9   37 f   86.341   8.2080   91.133   16.051   0.0000   0.0000   91.133   16.051  ?   ?    86.341   8.2080 0.000000 8.207963 
1 1 1  -11   -9   38 o   82.808   8.9532   85.435   16.726   0.0000   0.0000   85.435   16.726  ?   ?    82.808   8.9532 0.000000 8.953249 
1 1 1  -11   -9   39 o   46.256   10.722   28.514   11.147   0.0000   0.0000   28.514   11.147  ?   ?    46.256   10.722 0.000000 10.72158 
1 1 1  -11   -9   40 o   29.343   11.181   9.8350   10.428   0.0000   0.0000   9.8350   10.428  ?   ?    29.343   11.181 0.000000 11.18084 
1 1 1  -11   -9   41 o   46.160   10.476   29.008   10.830   0.0000   0.0000   29.008   10.830  ?   ?    46.160   10.476 0.000000 10.47561 
1 1 1  -11   -8    1 o  571.059   14.019  3747.76  183.530  3889.78  258.999  3604.53  260.105  580.748   19.482  558.868   20.336 21.88019 28.16180 
1 1 1  -11   -8    2 o  778.156   18.370  6968.44  327.691  7258.21  462.689  6676.83  464.164  792.307   25.507  759.564   26.698 32.74347 36.92451 
1 1 1  -11   -8    3 o  490.008   17.498  2764.43  196.241  2764.43  196.241   0.0000   0.0000  490.008   17.498  ?   ?  0.000000 17.49785 
1 1 1  -11   -8    4 o  590.029   20.496  4010.45  276.816   0.0000   0.0000  4010.45  276.816  ?   ?   590.029   20.496 0.000000 20.49644 
1 1 1  -11   -8    5 o  1025.62   33.745 12181.94  792.333   0.0000   0.0000 12181.94  792.333  ?   ?   1025.62   33.745 0.000000 33.74543 
1 1 1  -11   -8    6 o  550.608   19.371  3489.25  244.132   0.0000   0.0000  3489.25  244.132  ?   ?   550.608   19.371 0.000000 19.37136 
1 1 1  -11   -8    7 o  977.786   22.660 11001.38  507.918 11260.83  716.683 10739.57  719.937  986.915   31.719  963.534   32.640 23.38092 45.51334 
1 1 1  -11   -8    8 o  461.816   11.883  2448.94  125.698  2568.75  176.249  2324.93  179.319  472.623   16.292  449.496   17.435 23.12781 23.86212 
1 1 1  -11   -8    9 o  286.901   8.8072  944.990   57.857   0.0000   0.0000  944.990   57.857  ?   ?   286.901   8.8072 0.000000 8.807195 
1 1 1  -11   -8   10 o  758.477   17.670  6613.19  307.240   0.0000   0.0000  6613.19  307.240  ?   ?   758.477   17.670 0.000000 17.66995 
1 1 1  -11   -8   11 o  734.998   24.554  6237.96  413.144   0.0000   0.0000  6237.96  413.144  ?   ?   734.998   24.554 0.000000 24.55423 
1 1 1  -11   -8   13 o  974.942   22.355 10973.88  499.625   0.0000   0.0000 10973.88  499.625  ?   ?   974.942   22.355 0.000000 22.35458 
1 1 1  -11   -8   14 o  242.333   7.9802  674.624   44.272   0.0000   0.0000  674.624   44.272  ?   ?   242.333   7.9802 0.000000 7.980215 
1 1 1  -11   -8   15 o  352.977   9.9834  1432.51   80.702   0.0000   0.0000  1432.51   80.702  ?   ?   352.977   9.9834 0.000000 9.983361 
1 1 1  -11   -8   16 o  387.085   10.220  1723.71   90.607   0.0000   0.0000  1723.71   90.607  ?   ?   387.085   10.220 0.000000 10.21966 
1 1 1  -11   -8   17 o  363.891   9.9958  1524.15   83.306   0.0000   0.0000  1524.15   83.306  ?   ?   363.891   9.9958 0.000000 9.995797 
1 1 1  -11   -8   18 o  287.043   8.4867  948.013   55.784   0.0000   0.0000  948.013   55.784  ?   ?   287.043   8.4867 0.000000 8.486680 
1 1 1  -11   -8   19 o  309.182   9.2449  1101.16   65.453   0.0000   0.0000  1101.16   65.453  ?   ?   309.182   9.2449 0.000000 9.244919 
1 1 1  -11   -8   20 o  327.955   14.052  1248.30  105.403   0.0000   0.0000  1248.30  105.403  ?   ?   327.955   14.052 0.000000 14.05231 
1 1 1  -11   -8   21 o  175.195   11.558  356.232   46.162   0.0000   0.0000  356.232   46.162  ?   ?   175.195   11.558 0.000000 11.55849 
1 1 1  -11   -8   22 o  348.624   9.5807  1403.47   76.497   0.0000   0.0000  1403.47   76.497  ?   ?   348.624   9.5807 0.000000 9.580745 
1 1 1  -11   -8   23 o  238.543   8.0072  656.460   43.725   0.0000   0.0000  656.460   43.725  ?   ?   238.543   8.0072 0.000000 8.007161 
1 1 1  -11   -8   24 f  221.735   7.7398  567.394   39.282   0.0000   0.0000  567.394   39.282  ?   ?   221.735   7.7398 0.000000 7.739758 
1 1 1  -11   -8   25 o  205.359   9.8724  489.347   46.341   0.0000   0.0000  489.347   46.341  ?   ?   205.359   9.8724 0.000000 9.872437 
1 1 1  -11   -8   26 o   70.858   8.5370   58.843   13.588   0.0000   0.0000   58.843   13.588  ?   ?    70.858   8.5370 0.000000 8.536955 
1 1 1  -11   -8   27 o  206.232   7.6690  491.871   36.194   0.0000   0.0000  491.871   36.194  ?   ?   206.232   7.6690 0.000000 7.668981 
1 1 1  -11   -8   28 o  145.773   7.2073  246.010   24.011   0.0000   0.0000  246.010   24.011  ?   ?   145.773   7.2073 0.000000 7.207310 
1 1 1  -11   -8   29 o   42.296   9.6216   21.643   9.1180   0.0000   0.0000   21.643   9.1180  ?   ?    42.296   9.6216 0.000000 9.621565 
1 1 1  -11   -8   30 o   98.307   7.3430  112.640   16.429   0.0000   0.0000  112.640   16.429  ?   ?    98.307   7.3430 0.000000 7.343042 
1 1 1  -11   -8   31 o  228.758   8.3237  611.711   43.578   0.0000   0.0000  611.711   43.578  ?   ?   228.758   8.3237 0.000000 8.323730 
1 1 1  -11   -8   32 o  171.725   12.820  358.549   50.103   0.0000   0.0000  358.549   50.103  ?   ?   171.725   12.820 0.000000 12.81973 
1 1 1  -11   -8   34 o   57.648   8.1871   40.068   10.516   0.0000   0.0000   40.068   10.516  ?   ?    57.648   8.1871 0.000000 8.187124 
1 1 1  -11   -8   35 o   16.596   7.6820  -5.3095   6.9123   0.0000   0.0000  -5.3095   6.9123  ?   ?    16.596   7.6820 0.000000 7.681977 
1 1 1  -11   -8   36 o  103.471   9.1769  130.955   21.542   0.0000   0.0000  130.955   21.542  ?   ?   103.471   9.1769 0.000000 9.176886 
1 1 1  -11   -8   37 o   34.192   11.498   14.567   10.651   0.0000   0.0000   14.567   10.651  ?   ?    34.192   11.498 0.000000 11.49821 
1 1 1  -11   -8   38 o   36.660   10.934   17.556   9.8823   0.0000   0.0000   17.556   9.8823  ?   ?    36.660   10.934 0.000000 10.93439 
1 1 1  -11   -8   39 o   29.736   10.888   10.243   9.6925   0.0000   0.0000   10.243   9.6925  ?   ?    29.736   10.888 0.000000 10.88825 
1 1 1  -11   -8   40 o   86.499   7.9349   93.095   15.559   0.0000   0.0000   93.095   15.559  ?   ?    86.499   7.9349 0.000000 7.934921 
1 1 1  -11   -8   41 o   17.342   8.0092  -4.5177   7.4507   0.0000   0.0000  -4.5177   7.4507  ?   ?    17.342   8.0092 0.000000 8.009192 
1 1 1  -11   -7    1 o  623.330   15.087  4467.60  215.580  4580.60  304.463  4353.99  305.291  629.866   21.115  613.939   21.726 15.92639 30.29641 
1 1 1  -11   -7    2 o  634.435   15.324  4627.17  222.875  4794.43  314.666  4458.79  315.723  644.571   21.324  621.399   22.199 23.17279 30.78199 
1 1 1  -11   -7    3 o  784.411   18.451  7078.93  331.791  6937.25  468.495  7221.48  469.955  774.577   26.423  790.418   25.971 -15.84161 37.04940 
1 1 1  -11   -7    4 o  242.810   7.9673  676.910   44.288  647.065   62.042  707.920   63.241  237.174   11.445  248.123   11.147 -10.94835 15.97584 
1 1 1  -11   -7    5 o  650.217   22.264  4871.67  331.369   0.0000   0.0000  4871.67  331.369  ?   ?   650.217   22.264 0.000000 22.26359 
1 1 1  -11   -7    6 o  182.473   10.349  383.188   43.114   0.0000   0.0000  383.188   43.114  ?   ?   182.473   10.349 0.000000 10.34908 
1 1 1  -11   -7    7 o  596.752   20.715  4099.73  282.956   0.0000   0.0000  4099.73  282.956  ?   ?   596.752   20.715 0.000000 20.71500 
1 1 1  -11   -7    8 o  401.075   10.698  1846.75   98.274  1900.96  137.637  1790.36  140.365  406.634   14.790  394.549   15.549 12.08548 21.45959 
1 1 1  -11   -7    9 o  864.446   20.241  8593.95  401.112  8899.89  565.578  8284.34  568.955  877.895   28.139  846.681   29.357 31.21466 40.66530 
1 1 1  -11   -7   10 o  742.040   17.750  6329.08  301.947   0.0000   0.0000  6329.08  301.947  ?   ?   742.040   17.750 0.000000 17.75026 
1 1 1  -11   -7   12 o  668.206   22.538  5153.69  344.749   0.0000   0.0000  5153.69  344.749  ?   ?   668.206   22.538 0.000000 22.53799 
1 1 1  -11   -7   13 o  391.432   14.522  1763.72  130.085   0.0000   0.0000  1763.72  130.085  ?   ?   391.432   14.522 0.000000 14.52190 
1 1 1  -11   -7   14 o  262.992   8.2164  794.468   49.475   0.0000   0.0000  794.468   49.475  ?   ?   262.992   8.2164 0.000000 8.216390 
1 1 1  -11   -7   15 o  428.673   10.968  2113.16  107.693   0.0000   0.0000  2113.16  107.693  ?   ?   428.673   10.968 0.000000 10.96785 
1 1 1  -11   -7   16 o  313.474   9.3129  1129.97   66.850   0.0000   0.0000  1129.97   66.850  ?   ?   313.474   9.3129 0.000000 9.312894 
1 1 1  -11   -7   17 f   98.716   6.9625  112.429   15.655   0.0000   0.0000  112.429   15.655  ?   ?    98.716   6.9625 0.000000 6.962536 
1 1 1  -11   -7   18 f  423.987   11.253  2072.16  109.276   0.0000   0.0000  2072.16  109.276  ?   ?   423.987   11.253 0.000000 11.25271 
1 1 1  -11   -7   19 o  520.539   12.920  3129.63  154.178   0.0000   0.0000  3129.63  154.178  ?   ?   520.539   12.920 0.000000 12.92027 
1 1 1  -11   -7   20 o  114.386   6.6745  150.832   17.426   0.0000   0.0000  150.832   17.426  ?   ?   114.386   6.6745 0.000000 6.674521 
1 1 1  -11   -7   21 o  345.653   14.546  1389.15  115.001   0.0000   0.0000  1389.15  115.001  ?   ?   345.653   14.546 0.000000 14.54569 
1 1 1  -11   -7   22 o  137.384   11.586  219.884   36.150   0.0000   0.0000  219.884   36.150  ?   ?   137.384   11.586 0.000000 11.58618 
1 1 1  -11   -7   23 o  225.141   7.6880  584.443   39.621   0.0000   0.0000  584.443   39.621  ?   ?   225.141   7.6880 0.000000 7.687984 
1 1 1  -11   -7   24 o  204.222   7.5562  481.169   35.315   0.0000   0.0000  481.169   35.315  ?   ?   204.222   7.5562 0.000000 7.556188 
1 1 1  -11   -7   25 o  238.947   8.1530  659.549   44.595   0.0000   0.0000  659.549   44.595  ?   ?   238.947   8.1530 0.000000 8.153038 
1 1 1  -11   -7   26 o  321.363   12.677  1206.44   93.209   0.0000   0.0000  1206.44   93.209  ?   ?   321.363   12.677 0.000000 12.67696 
1 1 1  -11   -7   27 o  168.047   9.1831  328.036   35.242   0.0000   0.0000  328.036   35.242  ?   ?   168.047   9.1831 0.000000 9.183080 
1 1 1  -11   -7   28 o  174.067   7.3964  350.606   29.447   0.0000   0.0000  350.606   29.447  ?   ?   174.067   7.3964 0.000000 7.396430 
1 1 1  -11   -7   29 o  230.902   8.0640  618.505   42.620   0.0000   0.0000  618.505   42.620  ?   ?   230.902   8.0640 0.000000 8.063977 
1 1 1  -11   -7   30 o  103.178   8.6666  124.720   20.310   0.0000   0.0000  124.720   20.310  ?   ?   103.178   8.6666 0.000000 8.666639 
1 1 1  -11   -7   31 o  177.465   7.5875  366.993   30.797   0.0000   0.0000  366.993   30.797  ?   ?   177.465   7.5875 0.000000 7.587453 
1 1 1  -11   -7   32 o   89.221   14.991  100.008   29.575   0.0000   0.0000  100.008   29.575  ?   ?    89.221   14.991 0.000000 14.99080 
1 1 1  -11   -7   33 o   40.403   15.449   16.054   19.954   0.0000   0.0000   16.054   19.954  ?   ?    40.403   15.449 0.000000 15.44921 
1 1 1  -11   -7   34 o   43.810   15.743   22.661   20.138   0.0000   0.0000   22.661   20.138  ?   ?    43.810   15.743 0.000000 15.74344 
1 1 1  -11   -7   35 o  106.427   7.3167  134.409   17.743   0.0000   0.0000  134.409   17.743  ?   ?   106.427   7.3167 0.000000 7.316670 
1 1 1  -11   -7   36 o   25.370   10.124   4.7765   8.8753   0.0000   0.0000   4.7765   8.8753  ?   ?    25.370   10.124 0.000000 10.12445 
1 1 1  -11   -7   37 o   47.211   12.583   29.847   13.864   0.0000   0.0000   29.847   13.864  ?   ?    47.211   12.583 0.000000 12.58266 
1 1 1  -11   -7   38 o   39.137   11.339   20.181   10.758   0.0000   0.0000   20.181   10.758  ?   ?    39.137   11.339 0.000000 11.33852 
1 1 1  -11   -7   39 o   48.633   10.417   30.999   11.264   0.0000   0.0000   30.999   11.264  ?   ?    48.633   10.417 0.000000 10.41712 
1 1 1  -11   -7   40 o   28.427   10.158   9.6816   8.3713   0.0000   0.0000   9.6816   8.3713  ?   ?    28.427   10.158 0.000000 10.15826 
1 1 1  -11   -7   41 f   11.885   5.9316 -16.3989   6.5799   0.0000   0.0000 -16.3989   6.5799  ?   ?    11.885   5.9316 0.000000 5.931649 
1 1 1  -11   -6    1 o  233.901   7.8420  628.347   41.990  630.592   59.166  626.070   59.601  234.090   11.057  233.237   11.180 0.8530579 15.72360 
1 1 1  -11   -6    2 o  725.074   17.224  6049.27  286.289  6194.27  404.430  5903.63  405.319  731.973   24.135  714.408   24.786 17.56525 34.59543 
1 1 1  -11   -6    3 o  379.404   10.287  1653.12   89.392  1730.75  125.962  1574.37  126.882  387.885   14.190  369.843   14.996 18.04272 20.64541 
1 1 1  -11   -6    4 o  223.753   7.7139  574.874   39.509  592.305   55.454  556.905   56.303  226.944   10.689  220.005   11.200 6.938919 15.48233 
1 1 1  -11   -6    5 o  546.755   13.543  3431.82  169.747  3603.25  239.302  3258.21  240.822  559.547   18.682  531.917   19.784 27.62988 27.21053 
1 1 1  -11   -6    6 o  606.022   20.969  4228.69  290.880   0.0000   0.0000  4228.69  290.880  ?   ?   606.022   20.969 0.000000 20.96913 
1 1 1  -11   -6    7 o  678.294   23.105  5300.09  358.754   0.0000   0.0000  5300.09  358.754  ?   ?   678.294   23.105 0.000000 23.10545 
1 1 1  -11   -6    8 o  490.288   12.435  2760.25  139.647  2859.50  196.204  2658.35  198.804  498.630   17.190  480.664   18.074 17.96640 24.94349 
1 1 1  -11   -6    9 o  537.832   13.357  3320.27  164.680  3387.27  231.395  3251.52  234.420  542.554   18.632  531.484   19.272 11.06940 26.80585 
1 1 1  -11   -6   10 o  906.869   29.934  9509.44  621.458  9509.44  621.458   0.0000   0.0000  906.869   29.934  ?   ?  0.000000 29.93394 
1 1 1  -11   -6   11 o  894.186   20.902  9203.24  428.472   0.0000   0.0000  9203.24  428.472  ?   ?   894.186   20.902 0.000000 20.90237 
1 1 1  -11   -6   12 o  292.552   8.6026  982.669   57.632   0.0000   0.0000  982.669   57.632  ?   ?   292.552   8.6026 0.000000 8.602606 
1 1 1  -11   -6   13 o  165.531   9.3873  315.441   35.476   0.0000   0.0000  315.441   35.476  ?   ?   165.531   9.3873 0.000000 9.387298 
1 1 1  -11   -6   14 o  191.709   9.7840  423.013   42.857   0.0000   0.0000  423.013   42.857  ?   ?   191.709   9.7840 0.000000 9.783965 
1 1 1  -11   -6   15 o  1020.06   23.391 12062.15  546.984   0.0000   0.0000 12062.15  546.984  ?   ?   1020.06   23.391 0.000000 23.39109 
1 1 1  -11   -6   16 o  688.262   16.587  5468.49  261.706   0.0000   0.0000  5468.49  261.706  ?   ?   688.262   16.587 0.000000 16.58674 
1 1 1  -11   -6   17 o  288.138   8.6150  954.721   56.841   0.0000   0.0000  954.721   56.841  ?   ?   288.138   8.6150 0.000000 8.614968 
1 1 1  -11   -6   18 o  585.449   14.142  3958.44  189.801   0.0000   0.0000  3958.44  189.801  ?   ?   585.449   14.142 0.000000 14.14200 
1 1 1  -11   -6   19 o  778.835   18.712  7061.07  334.093   0.0000   0.0000  7061.07  334.093  ?   ?   778.835   18.712 0.000000 18.71210 
1 1 1  -11   -6   20 o  353.674   9.7568  1441.79   79.031   0.0000   0.0000  1441.79   79.031  ?   ?   353.674   9.7568 0.000000 9.756824 
1 1 1  -11   -6   21 o   61.460   7.1648   44.009   9.9057   0.0000   0.0000   44.009   9.9057  ?   ?    61.460   7.1648 0.000000 7.164829 
1 1 1  -11   -6   22 o  243.555   12.397  688.763   68.989   0.0000   0.0000  688.763   68.989  ?   ?   243.555   12.397 0.000000 12.39687 
1 1 1  -11   -6   24 o  202.306   7.5944  472.152   35.158   0.0000   0.0000  472.152   35.158  ?   ?   202.306   7.5944 0.000000 7.594382 
1 1 1  -11   -6   25 o  348.063   9.8981  1402.94   78.898   0.0000   0.0000  1402.94   78.898  ?   ?   348.063   9.8981 0.000000 9.898052 
1 1 1  -11   -6   26 f  257.769   8.3239  768.017   49.123   0.0000   0.0000  768.017   49.123  ?   ?   257.769   8.3239 0.000000 8.323924 
1 1 1  -11   -6   27 f  249.582   10.890  725.547   62.157   0.0000   0.0000  725.547   62.157  ?   ?   249.582   10.890 0.000000 10.88989 
1 1 1  -11   -6   28 o   68.814   7.7366   55.396   11.994   0.0000   0.0000   55.396   11.994  ?   ?    68.814   7.7366 0.000000 7.736642 
1 1 1  -11   -6   29 o  174.438   7.4051  352.504   29.545   0.0000   0.0000  352.504   29.545  ?   ?   174.438   7.4051 0.000000 7.405148 
1 1 1  -11   -6   30 o   91.051   8.7415   97.303   18.022   0.0000   0.0000   97.303   18.022  ?   ?    91.051   8.7415 0.000000 8.741526 
1 1 1  -11   -6   31 o  123.793   7.1544  178.477   20.217   0.0000   0.0000  178.477   20.217  ?   ?   123.793   7.1544 0.000000 7.154445 
1 1 1  -11   -6   32 o  148.144   9.0365  258.981   30.543   0.0000   0.0000  258.981   30.543  ?   ?   148.144   9.0365 0.000000 9.036542 
1 1 1  -11   -6   33 o  130.775   7.1843  200.523   21.455   0.0000   0.0000  200.523   21.455  ?   ?   130.775   7.1843 0.000000 7.184301 
1 1 1  -11   -6   34 o   87.539   13.883   97.452   26.932   0.0000   0.0000   97.452   26.932  ?   ?    87.539   13.883 0.000000 13.88326 
1 1 1  -11   -6   35 f   53.111   15.502   37.807   20.041   0.0000   0.0000   37.807   20.041  ?   ?    53.111   15.502 0.000000 15.50161 
1 1 1  -11   -6   36 o   38.318   9.2963   18.466   8.0818   0.0000   0.0000   18.466   8.0818  ?   ?    38.318   9.2963 0.000000 9.296335 
1 1 1  -11   -6   37 o   54.105   9.9366   37.040   11.871   0.0000   0.0000   37.040   11.871  ?   ?    54.105   9.9366 0.000000 9.936554 
1 1 1  -11   -6   38 o   38.951   11.272   19.895   10.638   0.0000   0.0000   19.895   10.638  ?   ?    38.951   11.272 0.000000 11.27210 
1 1 1  -11   -6   39 o   65.347   10.673   55.402   15.437   0.0000   0.0000   55.402   15.437  ?   ?    65.347   10.673 0.000000 10.67273 
1 1 1  -11   -6   40 o   76.179   8.7175   73.098   14.950   0.0000   0.0000   73.098   14.950  ?   ?    76.179   8.7175 0.000000 8.717494 
1 1 1  -11   -6   41 o   47.204   10.564   29.991   11.146   0.0000   0.0000   29.991   11.146  ?   ?    47.204   10.564 0.000000 10.56395 
1 1 1  -11   -5    1 o  392.447   10.541  1769.43   94.750  1763.29  133.776  1775.61  134.219  391.310   14.940  392.677   14.937 -1.367188 21.12651 
1 1 1  -11   -5    2 o  594.915   14.495  4067.90  197.682  3919.36  279.251  4217.11  279.878  582.716   20.939  604.612   20.221 -21.89587 29.10861 
1 1 1  -11   -5    3 o  376.246   10.231  1625.73   88.165  1696.76  124.319  1553.86  125.054  384.052   14.145  367.429   14.877 16.62317 20.52810 
1 1 1  -11   -5    4 o  803.118   18.902  7418.91  348.004  7940.97  491.682  6894.85  492.623  829.237   25.896  772.168   27.875 57.06897 38.04794 
1 1 1  -11   -5    5 o  366.583   10.067  1542.81   84.522  1585.15  119.040  1499.75  120.030  371.309   14.010  361.111   14.529 10.19766 20.18343 
1 1 1  -11   -5    6 o  639.837   15.427  4700.91  226.282  4734.81  319.245  4666.67  320.782  641.212   21.750  636.539   22.016 4.672668 30.94761 
1 1 1  -11   -5    7 o  840.839   28.001  8158.00  538.994   0.0000   0.0000  8158.00  538.994  ?   ?   840.839   28.001 0.000000 28.00130 
1 1 1  -11   -5    8 o  515.745   18.410  3060.21  217.315   0.0000   0.0000  3060.21  217.315  ?   ?   515.745   18.410 0.000000 18.40995 
1 1 1  -11   -5    9 f  885.931   29.273  9065.29  593.695  9065.29  593.695   0.0000   0.0000  885.931   29.273  ?   ?  0.000000 29.27258 
1 1 1  -11   -5   10 o  821.935   19.323  7767.83  364.084  7991.64  513.293  7541.22  516.506  832.040   26.946  808.015   27.926 24.02509 38.80665 
1 1 1  -11   -5   11 o  1119.18   21.000 14416.04  538.790 14587.10  932.548 14330.33  660.115  1120.67   36.347  1114.68   25.833 5.990845 44.59208 
1 1 1  -11   -5   12 o  607.374   14.616  4238.21  203.511   0.0000   0.0000  4238.21  203.511  ?   ?   607.374   14.616 0.000000 14.61612 
1 1 1  -11   -5   13 o  665.570   15.898  5093.97  242.568   0.0000   0.0000  5093.97  242.568  ?   ?   665.570   15.898 0.000000 15.89792 
1 1 1  -11   -5   14 o  306.890   12.354  1083.87   86.737   0.0000   0.0000  1083.87   86.737  ?   ?   306.890   12.354 0.000000 12.35405 
1 1 1  -11   -5   15 o  454.749   16.286  2386.02  169.507   0.0000   0.0000  2386.02  169.507  ?   ?   454.749   16.286 0.000000 16.28616 
1 1 1  -11   -5   16 o  515.115   12.766  3053.94  150.755   0.0000   0.0000  3053.94  150.755  ?   ?   515.115   12.766 0.000000 12.76643 
1 1 1  -11   -5   17 o  289.225   8.7834  961.994   58.169   0.0000   0.0000  961.994   58.169  ?   ?   289.225   8.7834 0.000000 8.783357 
1 1 1  -11   -5   18 o  640.902   14.967  4747.08  219.900   0.0000   0.0000  4747.08  219.900  ?   ?   640.902   14.967 0.000000 14.96695 
1 1 1  -11   -5   19 o  403.056   10.605  1872.44   97.907   0.0000   0.0000  1872.44   97.907  ?   ?   403.056   10.605 0.000000 10.60536 
1 1 1  -11   -5   20 o  125.282   6.6843  180.815   19.128   0.0000   0.0000  180.815   19.128  ?   ?   125.282   6.6843 0.000000 6.684323 
1 1 1  -11   -5   21 f  194.723   7.2811  436.518   32.445   0.0000   0.0000  436.518   32.445  ?   ?   194.723   7.2811 0.000000 7.281054 
1 1 1  -11   -5   22 o  233.355   7.8939  627.461   42.168   0.0000   0.0000  627.461   42.168  ?   ?   233.355   7.8939 0.000000 7.893897 
1 1 1  -11   -5   23 o  224.872   12.141  587.772   62.355   0.0000   0.0000  587.772   62.355  ?   ?   224.872   12.141 0.000000 12.14092 
1 1 1  -11   -5   24 o  183.185   11.676  390.644   48.779   0.0000   0.0000  390.644   48.779  ?   ?   183.185   11.676 0.000000 11.67642 
1 1 1  -11   -5   25 o  196.034   7.5897  443.539   34.043   0.0000   0.0000  443.539   34.043  ?   ?   196.034   7.5897 0.000000 7.589658 
1 1 1  -11   -5   26 o  119.214   6.8367  164.222   18.606   0.0000   0.0000  164.222   18.606  ?   ?   119.214   6.8367 0.000000 6.836682 
1 1 1  -11   -5   27 o  158.803   6.9929  291.277   25.395   0.0000   0.0000  291.277   25.395  ?   ?   158.803   6.9929 0.000000 6.992928 
1 1 1  -11   -5   28 o   92.947   8.4749  100.780   17.860   0.0000   0.0000  100.780   17.860  ?   ?    92.947   8.4749 0.000000 8.474873 
1 1 1  -11   -5   29 o  200.791   7.7638  467.223   35.670   0.0000   0.0000  467.223   35.670  ?   ?   200.791   7.7638 0.000000 7.763803 
1 1 1  -11   -5   30 o   79.816   7.6123   74.485   13.760   0.0000   0.0000   74.485   13.760  ?   ?    79.816   7.6123 0.000000 7.612330 
1 1 1  -11   -5   32 o   48.743   8.7932   28.681   9.4642   0.0000   0.0000   28.681   9.4642  ?   ?    48.743   8.7932 0.000000 8.793205 
1 1 1  -11   -5   33 o  103.095   7.1593  124.756   16.815   0.0000   0.0000  124.756   16.815  ?   ?   103.095   7.1593 0.000000 7.159347 
1 1 1  -11   -5   34 o   57.066   8.2577   39.205   10.489   0.0000   0.0000   39.205   10.489  ?   ?    57.066   8.2577 0.000000 8.257668 
1 1 1  -11   -5   35 o  106.906   13.539  145.633   32.437   0.0000   0.0000  145.633   32.437  ?   ?   106.906   13.539 0.000000 13.53869 
1 1 1  -11   -5   36 o   68.510   17.012   66.051   26.596   0.0000   0.0000   66.051   26.596  ?   ?    68.510   17.012 0.000000 17.01232 
1 1 1  -11   -5   37 o   48.640   9.4401   29.773   10.147   0.0000   0.0000   29.773   10.147  ?   ?    48.640   9.4401 0.000000 9.440131 
1 1 1  -11   -5   38 o   53.998   9.3872   36.715   11.199   0.0000   0.0000   36.715   11.199  ?   ?    53.998   9.3872 0.000000 9.387155 
1 1 1  -11   -5   39 o   29.270   11.198   8.9105   10.486   0.0000   0.0000   8.9105   10.486  ?   ?    29.270   11.198 0.000000 11.19757 
1 1 1  -11   -5   40 f   22.716   9.8314   0.7938   9.4131   0.0000   0.0000   0.7938   9.4131  ?   ?    22.716   9.8314 0.000000 9.831380 
1 1 1  -11   -5   41 f   24.357   10.049   4.0387   9.0889   0.0000   0.0000   4.0387   9.0889  ?   ?    24.357   10.049 0.000000 10.04937 
1 1 1  -11   -4    1 o  521.587   13.037  3125.90  155.886  3206.71  220.219  3044.74  220.695  527.364   18.243  513.767   18.770 13.59698 26.17470 
1 1 1  -11   -4    2 o  751.214   17.798  6495.00  306.498  6700.24  433.186  6289.26  433.722  761.115   24.860  737.147   25.705 23.96771 35.76037 
1 1 1  -11   -4    3 o  339.373   9.5821  1322.57   74.473  1352.12  105.049  1292.71  105.595  342.850   13.391  335.187   13.772 7.663513 19.20895 
1 1 1  -11   -4    4 o  938.815   21.810 10149.05  469.400 10424.58  663.433  9872.86  664.233  948.910   30.538  923.158   31.433 25.75159 43.82423 
1 1 1  -11   -4    5 o  582.185   14.244  3891.56  190.110  3973.70  268.360  3808.81  269.355  587.487   19.955  575.088   20.464 12.39874 28.58258 
1 1 1  -11   -4    6 o  349.086   9.7605  1398.87   78.033  1423.58  109.893  1373.74  110.822  351.911   13.648  345.660   14.015 6.251495 19.56194 
1 1 1  -11   -4    7 o  790.556   18.591  7180.94  336.918  7150.19  475.719  7211.87  477.232  787.466   26.390  790.864   26.359 -3.398071 37.29921 
1 1 1  -11   -4    9 o  928.994   30.746  9973.23  653.885   0.0000   0.0000  9973.23  653.885  ?   ?   928.994   30.746 0.000000 30.74596 
1 1 1  -11   -4   10 o  462.025   11.893  2451.27  125.861  2488.50  176.711  2412.94  179.305  465.125   16.599  457.949   17.110 7.175659 23.83860 
1 1 1  -11   -4   11 o  740.598   25.053  6329.97  424.740   0.0000   0.0000  6329.97  424.740  ?   ?   740.598   25.053 0.000000 25.05338 
1 1 1  -11   -4   12 o  122.284   6.7030  171.995   18.719   0.0000   0.0000  171.995   18.719  ?   ?   122.284   6.7030 0.000000 6.703022 
1 1 1  -11   -4   13 o  760.955   17.917  6663.96  312.548   0.0000   0.0000  6663.96  312.548  ?   ?   760.955   17.917 0.000000 17.91674 
1 1 1  -11   -4   14 f  352.456   9.8041  1427.12   79.139   0.0000   0.0000  1427.12   79.139  ?   ?   352.456   9.8041 0.000000 9.804120 
1 1 1  -11   -4   15 o  511.668   17.939  3023.63  210.089   0.0000   0.0000  3023.63  210.089  ?   ?   511.668   17.939 0.000000 17.93864 
1 1 1  -11   -4   16 o  502.873   17.666  2924.53  203.344   0.0000   0.0000  2924.53  203.344  ?   ?   502.873   17.666 0.000000 17.66645 
1 1 1  -11   -4   17 o  399.984   10.512  1841.21   96.303   0.0000   0.0000  1841.21   96.303  ?   ?   399.984   10.512 0.000000 10.51175 
1 1 1  -11   -4   18 o  288.808   8.6271  959.488   57.054   0.0000   0.0000  959.488   57.054  ?   ?   288.808   8.6271 0.000000 8.627099 
1 1 1  -11   -4   19 o  157.992   6.8278  287.214   24.671   0.0000   0.0000  287.214   24.671  ?   ?   157.992   6.8278 0.000000 6.827843 
1 1 1  -11   -4   20 o  122.720   6.7476  173.526   18.910   0.0000   0.0000  173.526   18.910  ?   ?   122.720   6.7476 0.000000 6.747613 
1 1 1  -11   -4   21 o  251.004   8.2342  725.641   47.316   0.0000   0.0000  725.641   47.316  ?   ?   251.004   8.2342 0.000000 8.234178 
1 1 1  -11   -4   22 o  522.489   13.153  3166.32  157.421   0.0000   0.0000  3166.32  157.421  ?   ?   522.489   13.153 0.000000 13.15322 
1 1 1  -11   -4   23 o   74.216   6.9769   63.917   11.731   0.0000   0.0000   63.917   11.731  ?   ?    74.216   6.9769 0.000000 6.976930 
1 1 1  -11   -4   24 f   66.271   14.196   53.081   20.917   0.0000   0.0000   53.081   20.917  ?   ?    66.271   14.196 0.000000 14.19580 
1 1 1  -11   -4   25 o  107.359   11.724  135.314   28.386   0.0000   0.0000  135.314   28.386  ?   ?   107.359   11.724 0.000000 11.72386 
1 1 1  -11   -4   26 o  149.871   6.9972  259.295   23.974   0.0000   0.0000  259.295   23.974  ?   ?   149.871   6.9972 0.000000 6.997164 
1 1 1  -11   -4   27 o  254.352   8.2909  748.210   48.279   0.0000   0.0000  748.210   48.279  ?   ?   254.352   8.2909 0.000000 8.290944 
1 1 1  -11   -4   28 o  254.583   8.2585  750.292   48.134   0.0000   0.0000  750.292   48.134  ?   ?   254.583   8.2585 0.000000 8.258539 
1 1 1  -11   -4   29 o   33.976   10.566   13.406   9.1008   0.0000   0.0000   13.406   9.1008  ?   ?    33.976   10.566 0.000000 10.56639 
1 1 1  -11   -4   31 o  126.570   6.9849  186.324   20.188   0.0000   0.0000  186.324   20.188  ?   ?   126.570   6.9849 0.000000 6.984887 
1 1 1  -11   -4   32 o   56.328   8.5045   37.944   10.640   0.0000   0.0000   37.944   10.640  ?   ?    56.328   8.5045 0.000000 8.504540 
1 1 1  -11   -4   33 o   76.827   7.3552   69.607   12.796   0.0000   0.0000   69.607   12.796  ?   ?    76.827   7.3552 0.000000 7.355183 
1 1 1  -11   -4   34 o   42.805   9.5498   22.657   9.1328   0.0000   0.0000   22.657   9.1328  ?   ?    42.805   9.5498 0.000000 9.549838 
1 1 1  -11   -4   35 o   97.079   7.5102  111.883   16.584   0.0000   0.0000  111.883   16.584  ?   ?    97.079   7.5102 0.000000 7.510234 
1 1 1  -11   -4   36 f   60.657   17.838   52.603   26.450   0.0000   0.0000   52.603   26.450  ?   ?    60.657   17.838 0.000000 17.83751 
1 1 1  -11   -4   37 o   27.587   12.842 -12.1675   19.743   0.0000   0.0000 -12.1675   19.743  ?   ?    27.587   12.842 0.000000 12.84242 
1 1 1  -11   -4   38 o  108.949   7.5372  143.017   18.709   0.0000   0.0000  143.017   18.709  ?   ?   108.949   7.5372 0.000000 7.537176 
1 1 1  -11   -4   39 o   58.605   9.4436   43.479   12.256   0.0000   0.0000   43.479   12.256  ?   ?    58.605   9.4436 0.000000 9.443584 
1 1 1  -11   -4   40 o   39.715   11.861   21.519   11.622   0.0000   0.0000   21.519   11.622  ?   ?    39.715   11.861 0.000000 11.86065 
1 1 1  -11   -4   41 o   31.662   11.419   12.429   10.605   0.0000   0.0000   12.429   10.605  ?   ?    31.662   11.419 0.000000 11.41898 
1 1 1  -11   -3    1 o  607.453   14.786  4242.52  205.901  4385.61  291.089  4099.23  291.286  616.382   20.629  595.743   21.363 20.63977 29.69782 
1 1 1  -11   -3    2 o  164.585   6.9975  311.245   26.341  312.590   37.101  309.878   37.406  164.744   9.8689  164.015   9.9960 0.7292175 14.04688 
1 1 1  -11   -3    3 o  114.675   6.5856  151.301   17.240  172.304   24.267  129.900   24.496  122.245   8.7165  105.905   10.216 16.34035 13.42962 
1 1 1  -11   -3    4 o  472.447   12.077  2563.64  130.695  2566.55  184.469  2560.70  185.196  472.240   17.068  471.691   17.155 0.5495911 24.19943 
1 1 1  -11   -3    5 o  906.141   21.082  9445.45  437.931  9483.37  618.891  9407.42  619.767  905.847   29.844  902.167   30.009 3.679932 42.32222 
1 1 1  -11   -3    6 o  987.196   22.837 11212.59  516.816 11338.07  730.358 11086.74  731.419  990.360   32.212  979.203   32.629 11.15729 45.85052 
1 1 1  -11   -3    7 o  679.624   23.058  5319.60  358.721  5319.60  358.721   0.0000   0.0000  679.624   23.058  ?   ?  0.000000 23.05784 
1 1 1  -11   -3    8 o  517.294   18.439  3078.36  218.313   0.0000   0.0000  3078.36  218.313  ?   ?   517.294   18.439 0.000000 18.43906 
1 1 1  -11   -3    9 o  486.578   17.611  2723.54  196.116   0.0000   0.0000  2723.54  196.116  ?   ?   486.578   17.611 0.000000 17.61076 
1 1 1  -11   -3   10 o  696.540   23.704  5592.73  377.944   0.0000   0.0000  5592.73  377.944  ?   ?   696.540   23.704 0.000000 23.70367 
1 1 1  -11   -3   11 o  567.510   13.997  3698.14  182.105  3782.58  256.143  3611.84  258.950  573.147   19.523  559.954   20.206 13.19250 28.09687 
1 1 1  -11   -3   12 o  204.895   7.6373  482.171   35.810  545.894   49.677  413.236   51.669  217.892   9.9717  189.356   11.964 28.53592 15.57469 
1 1 1  -11   -3   13 o  208.203   7.5454  497.875   35.954   0.0000   0.0000  497.875   35.954  ?   ?   208.203   7.5454 0.000000 7.545418 
1 1 1  -11   -3   14 o  142.584   6.9170  233.749   22.542   0.0000   0.0000  233.749   22.542  ?   ?   142.584   6.9170 0.000000 6.917013 
1 1 1  -11   -3   15 o  563.627   14.255  3658.19  184.038   0.0000   0.0000  3658.19  184.038  ?   ?   563.627   14.255 0.000000 14.25498 
1 1 1  -11   -3   16 o  326.056   12.821  1225.38   95.649   0.0000   0.0000  1225.38   95.649  ?   ?   326.056   12.821 0.000000 12.82150 
1 1 1  -11   -3   17 o   76.789   8.5037   68.558   14.719   0.0000   0.0000   68.558   14.719  ?   ?    76.789   8.5037 0.000000 8.503722 
1 1 1  -11   -3   18 o  181.392   7.1612  378.421   29.720   0.0000   0.0000  378.421   29.720  ?   ?   181.392   7.1612 0.000000 7.161205 
1 1 1  -11   -3   19 o  344.941   9.8211  1370.45   77.582   0.0000   0.0000  1370.45   77.582  ?   ?   344.941   9.8211 0.000000 9.821111 
1 1 1  -11   -3   20 o  340.960   9.9006  1339.91   77.304   0.0000   0.0000  1339.91   77.304  ?   ?   340.960   9.9006 0.000000 9.900603 
1 1 1  -11   -3   21 o   95.162   6.6700  104.560   14.459   0.0000   0.0000  104.560   14.459  ?   ?    95.162   6.6700 0.000000 6.670038 
1 1 1  -11   -3   22 o   54.052   7.4372   34.233   8.9716   0.0000   0.0000   34.233   8.9716  ?   ?    54.052   7.4372 0.000000 7.437242 
1 1 1  -11   -3   23 o  388.165   10.683  1742.86   94.974   0.0000   0.0000  1742.86   94.974  ?   ?   388.165   10.683 0.000000 10.68317 
1 1 1  -11   -3   24 o   91.538   6.7775   96.928   14.121   0.0000   0.0000   96.928   14.121  ?   ?    91.538   6.7775 0.000000 6.777456 
1 1 1  -11   -3   25 o  116.875   11.534  159.935   30.501   0.0000   0.0000  159.935   30.501  ?   ?   116.875   11.534 0.000000 11.53400 
1 1 1  -11   -3   26 o  191.046   12.118  426.133   52.797   0.0000   0.0000  426.133   52.797  ?   ?   191.046   12.118 0.000000 12.11762 
1 1 1  -11   -3   27 o  186.202   12.025  405.524   51.057   0.0000   0.0000  405.524   51.057  ?   ?   186.202   12.025 0.000000 12.02542 
1 1 1  -11   -3   28 o   54.799   7.6079   35.323   9.2999   0.0000   0.0000   35.323   9.2999  ?   ?    54.799   7.6079 0.000000 7.607908 
1 1 1  -11   -3   29 o  172.365   12.343  350.187   48.450   0.0000   0.0000  350.187   48.450  ?   ?   172.365   12.343 0.000000 12.34328 
1 1 1  -11   -3   30 o  188.335   9.6903  414.801   41.697   0.0000   0.0000  414.801   41.697  ?   ?   188.335   9.6903 0.000000 9.690258 
1 1 1  -11   -3   31 f  120.986   7.2301  170.452   19.962   0.0000   0.0000  170.452   19.962  ?   ?   120.986   7.2301 0.000000 7.230118 
1 1 1  -11   -3   32 o  215.457   8.0158  543.134   39.523   0.0000   0.0000  543.134   39.523  ?   ?   215.457   8.0158 0.000000 8.015756 
1 1 1  -11   -3   33 o   75.503   7.2608   67.185   12.413   0.0000   0.0000   67.185   12.413  ?   ?    75.503   7.2608 0.000000 7.260783 
1 1 1  -11   -3   34 o   65.054   8.0356   50.584   11.729   0.0000   0.0000   50.584   11.729  ?   ?    65.054   8.0356 0.000000 8.035629 
1 1 1  -11   -3   35 o   29.703   10.689   9.4104   9.2858   0.0000   0.0000   9.4104   9.2858  ?   ?    29.703   10.689 0.000000 10.68855 
1 1 1  -11   -3   36 o  125.626   7.5907  188.062   21.759   0.0000   0.0000  188.062   21.759  ?   ?   125.626   7.5907 0.000000 7.590740 
1 1 1  -11   -3   38 o   57.267   19.659   51.210   31.152   0.0000   0.0000   51.210   31.152  ?   ?    57.267   19.659 0.000000 19.65899 
1 1 1  -11   -3   39 o   90.221   8.0496   99.593   16.474   0.0000   0.0000   99.593   16.474  ?   ?    90.221   8.0496 0.000000 8.049604 
1 1 1  -11   -3   40 o   75.482   8.6645   71.289   14.721   0.0000   0.0000   71.289   14.721  ?   ?    75.482   8.6645 0.000000 8.664456 
1 1 1  -11   -3   41 o   47.454   11.674   30.835   12.611   0.0000   0.0000   30.835   12.611  ?   ?    47.454   11.674 0.000000 11.67387 
1 1 1  -11   -2    1 o  197.995   7.4229  450.309   33.632  507.694   47.584  393.024   47.543  210.086   9.9082  184.670   11.284 25.41632 15.01676 
1 1 1  -11   -2    2 o  437.419   11.410  2198.13  114.318  2216.59  161.573  2179.63  161.768  438.761   16.091  435.063   16.248 3.698456 22.86743 
1 1 1  -11   -2    3 o  607.130   14.775  4234.85  205.638  4273.08  290.585  4196.49  291.047  608.816   20.851  603.291   21.077 5.524353 29.64795 
1 1 1  -11   -2    4 o  803.587   18.895  7425.71  348.075  7428.67  491.956  7422.73  492.551  802.003   26.795  801.672   26.839 0.3309937 37.92535 
1 1 1  -11   -2    5 o  776.335   18.311  6926.34  325.890  7000.98  460.453  6851.42  461.306  779.081   25.817  770.643   26.150 8.438232 36.74664 
1 1 1  -11   -2    6 o  1048.67   34.387 12722.90  825.556 12722.90  825.556   0.0000   0.0000  1048.67   34.387  ?   ?  0.000000 34.38716 
1 1 1  -11   -2    7 o  796.872   18.741  7295.77  342.363  7377.29  483.636  7213.89  484.716  799.954   26.409  790.973   26.770 8.981140 37.60423 
1 1 1  -11   -2    8 o  349.600   9.8096  1402.94   78.540  1448.18  110.601  1356.93  111.550  354.962   13.617  343.537   14.195 11.42484 19.67029 
1 1 1  -11   -2    9 o  554.171   19.503  3534.27  247.376   0.0000   0.0000  3534.27  247.376  ?   ?   554.171   19.503 0.000000 19.50260 
1 1 1  -11   -2   10 o  531.342   18.885  3249.38  229.673   0.0000   0.0000  3249.38  229.673  ?   ?   531.342   18.885 0.000000 18.88548 
1 1 1  -11   -2   11 o  598.979   20.858  4133.40  285.968   0.0000   0.0000  4133.40  285.968  ?   ?   598.979   20.858 0.000000 20.85788 
1 1 1  -11   -2   12 o  770.627   18.277  6830.84  322.877  7090.02  455.122  6568.23  458.125  783.443   25.374  753.753   26.554 29.68951 36.72858 
1 1 1  -11   -2   13 f  686.305   16.585  5417.46  260.941  5879.33  367.428  4947.46  370.645  713.591   22.489  654.025   24.766 59.56592 33.45274 
1 1 1  -11   -2   14 o  449.502   11.772  2322.55  121.199   0.0000   0.0000  2322.55  121.199  ?   ?   449.502   11.772 0.000000 11.77175 
1 1 1  -11   -2   15 f  608.799   14.857  4267.00  207.349   0.0000   0.0000  4267.00  207.349  ?   ?   608.799   14.857 0.000000 14.85690 
1 1 1  -11   -2   16 o  306.240   9.0122  1078.05   63.200   0.0000   0.0000  1078.05   63.200  ?   ?   306.240   9.0122 0.000000 9.012212 
1 1 1  -11   -2   17 o  499.527   17.621  2890.32  201.469   0.0000   0.0000  2890.32  201.469  ?   ?   499.527   17.621 0.000000 17.62100 
1 1 1  -11   -2   18 o  197.439   9.8113  449.451   44.269   0.0000   0.0000  449.451   44.269  ?   ?   197.439   9.8113 0.000000 9.811285 
1 1 1  -11   -2   19 o  293.145   8.6391  988.920   57.993   0.0000   0.0000  988.920   57.993  ?   ?   293.145   8.6391 0.000000 8.639081 
1 1 1  -11   -2   20 o  500.522   12.533  2894.78  143.694   0.0000   0.0000  2894.78  143.694  ?   ?   500.522   12.533 0.000000 12.53306 
1 1 1  -11   -2   21 o  186.746   7.2886  401.495   31.143   0.0000   0.0000  401.495   31.143  ?   ?   186.746   7.2886 0.000000 7.288569 
1 1 1  -11   -2   22 o  159.853   6.9631  294.351   25.455   0.0000   0.0000  294.351   25.455  ?   ?   159.853   6.9631 0.000000 6.963114 
1 1 1  -11   -2   23 o  236.339   7.9654  643.914   43.094   0.0000   0.0000  643.914   43.094  ?   ?   236.339   7.9654 0.000000 7.965403 
1 1 1  -11   -2   24 o  209.761   7.5263  507.293   36.133   0.0000   0.0000  507.293   36.133  ?   ?   209.761   7.5263 0.000000 7.526291 
1 1 1  -11   -2   25 o  220.306   7.8220  560.044   39.442   0.0000   0.0000  560.044   39.442  ?   ?   220.306   7.8220 0.000000 7.822037 
1 1 1  -11   -2   26 o  326.898   14.554  1252.85  108.797   0.0000   0.0000  1252.85  108.797  ?   ?   326.898   14.554 0.000000 14.55449 
1 1 1  -11   -2   27 o   77.749   13.937   72.807   23.928   0.0000   0.0000   72.807   23.928  ?   ?    77.749   13.937 0.000000 13.93697 
1 1 1  -11   -2   28 o  145.490   6.9247  244.637   23.029   0.0000   0.0000  244.637   23.029  ?   ?   145.490   6.9247 0.000000 6.924666 
1 1 1  -11   -2   29 o  186.766   9.5939  406.485   40.939   0.0000   0.0000  406.485   40.939  ?   ?   186.766   9.5939 0.000000 9.593884 
1 1 1  -11   -2   30 o  141.039   7.1602  230.782   23.075   0.0000   0.0000  230.782   23.075  ?   ?   141.039   7.1602 0.000000 7.160181 
1 1 1  -11   -2   31 f  100.814   8.5425  119.321   19.557   0.0000   0.0000  119.321   19.557  ?   ?   100.814   8.5425 0.000000 8.542545 
1 1 1  -11   -2   32 o   92.986   7.1284  101.178   15.079   0.0000   0.0000  101.178   15.079  ?   ?    92.986   7.1284 0.000000 7.128365 
1 1 1  -11   -2   33 o  114.656   7.1287  154.041   18.644   0.0000   0.0000  154.041   18.644  ?   ?   114.656   7.1287 0.000000 7.128667 
1 1 1  -11   -2   34 o   31.502   10.264   11.629   8.5055   0.0000   0.0000   11.629   8.5055  ?   ?    31.502   10.264 0.000000 10.26350 
1 1 1  -11   -2   35 o   95.702   7.6494  108.814   16.643   0.0000   0.0000  108.814   16.643  ?   ?    95.702   7.6494 0.000000 7.649442 
1 1 1  -11   -2   36 o  111.971   7.6783  149.594   19.590   0.0000   0.0000  149.594   19.590  ?   ?   111.971   7.6783 0.000000 7.678343 
1 1 1  -11   -2   37 o   31.742   10.255   12.313   8.5014   0.0000   0.0000   12.313   8.5014  ?   ?    31.742   10.255 0.000000 10.25482 
1 1 1  -11   -2   38 o   62.672   9.8202   49.323   13.646   0.0000   0.0000   49.323   13.646  ?   ?    62.672   9.8202 0.000000 9.820230 
1 1 1  -11   -2   39 o   96.811   18.648  143.336   39.885   0.0000   0.0000  143.336   39.885  ?   ?    96.811   18.648 0.000000 18.64803 
1 1 1  -11   -2   40 o   64.377   9.0852   52.392   13.036   0.0000   0.0000   52.392   13.036  ?   ?    64.377   9.0852 0.000000 9.085204 
1 1 1  -11   -2   41 o   76.440   8.4393   72.938   14.543   0.0000   0.0000   72.938   14.543  ?   ?    76.440   8.4393 0.000000 8.439254 
1 1 1  -11   -1    1 o  678.609   16.290  5296.64  253.425  5556.02  358.409  5037.29  358.386  693.575   22.572  660.104   23.722 33.47058 32.74452 
1 1 1  -11   -1    2 o  952.420   22.138 10456.89  483.345 10368.91  683.488 10544.91  683.620  945.116   31.591  953.211   31.327 -8.095215 44.48971 
1 1 1  -11   -1    3 o  367.999   10.128  1555.02   85.363  1638.53  120.625  1471.25  120.819  377.462   13.964  357.575   14.771 19.88733 20.32674 
1 1 1  -11   -1    4 o  547.409   13.563  3440.14  170.209  3523.83  240.517  3356.18  240.907  553.287   18.991  539.887   19.497 13.40063 27.21704 
1 1 1  -11   -1    5 o  397.180   10.667  1811.02   97.041  1819.26  136.987  1802.72  137.488  397.775   15.050  395.950   15.175 1.825012 21.37226 
1 1 1  -11   -1    6 o  760.437   25.508  6664.85  444.045  6664.85  444.045   0.0000   0.0000  760.437   25.508  ?   ?  0.000000 25.50820 
1 1 1  -11   -1    7 o  780.862   18.426  7004.73  329.842  7259.24  465.898  6748.96  467.039  793.681   25.640  765.078   26.669 28.60364 36.99536 
1 1 1  -11   -1    8 o  549.848   19.377  3478.58  243.865   0.0000   0.0000  3478.58  243.865  ?   ?   549.848   19.377 0.000000 19.37704 
1 1 1  -11   -1    9 o  707.420   16.866  5748.14  273.519  5762.15  386.173  5734.04  387.458  707.151   23.856  705.400   23.995 1.751160 33.83578 
1 1 1  -11   -1   10 o  1057.67   34.787 12960.45  842.323   0.0000   0.0000 12960.45  842.323  ?   ?   1057.67   34.787 0.000000 34.78717 
1 1 1  -11   -1   11 o  647.004   22.260  4825.40  329.677   0.0000   0.0000  4825.40  329.677  ?   ?   647.004   22.260 0.000000 22.26021 
1 1 1  -11   -1   12 o  292.275   12.736  982.688   85.127   0.0000   0.0000  982.688   85.127  ?   ?   292.275   12.736 0.000000 12.73567 
1 1 1  -11   -1   13 o  701.981   16.823  5668.62  270.727  5804.01  381.398  5531.12  384.350  708.728   23.507  691.662   24.278 17.06598 33.79349 
1 1 1  -11   -1   14 o  668.877   16.150  5149.49  247.641  5253.08  348.563  5043.91  351.894  673.867   22.596  660.110   23.290 13.75696 32.44997 
1 1 1  -11   -1   15 o   99.106   6.6045  113.181   14.920   0.0000   0.0000  113.181   14.920  ?   ?    99.106   6.6045 0.000000 6.604505 
1 1 1  -11   -1   16 o  143.035   6.7998  235.307   22.233   0.0000   0.0000  235.307   22.233  ?   ?   143.035   6.7998 0.000000 6.799777 
1 1 1  -11   -1   17 o  236.273   10.698  643.400   57.796   0.0000   0.0000  643.400   57.796  ?   ?   236.273   10.698 0.000000 10.69822 
1 1 1  -11   -1   18 f  261.155   11.194  786.674   66.858   0.0000   0.0000  786.674   66.858  ?   ?   261.155   11.194 0.000000 11.19351 
1 1 1  -11   -1   19 o  355.809   13.560  1464.33  110.399   0.0000   0.0000  1464.33  110.399  ?   ?   355.809   13.560 0.000000 13.55956 
1 1 1  -11   -1   20 o  135.798   6.5797  212.304   20.422   0.0000   0.0000  212.304   20.422  ?   ?   135.798   6.5797 0.000000 6.579711 
1 1 1  -11   -1   21 o  353.453   9.8222  1440.60   79.509   0.0000   0.0000  1440.60   79.509  ?   ?   353.453   9.8222 0.000000 9.822169 
1 1 1  -11   -1   22 o  117.339   6.6225  158.755   17.742   0.0000   0.0000  158.755   17.742  ?   ?   117.339   6.6225 0.000000 6.622490 
1 1 1  -11   -1   23 o  409.433   10.796  1938.96  101.242   0.0000   0.0000  1938.96  101.242  ?   ?   409.433   10.796 0.000000 10.79587 
1 1 1  -11   -1   24 f  185.283   7.4070  395.852   31.398   0.0000   0.0000  395.852   31.398  ?   ?   185.283   7.4070 0.000000 7.407011 
1 1 1  -11   -1   25 o  293.659   8.7899  996.042   59.107   0.0000   0.0000  996.042   59.107  ?   ?   293.659   8.7899 0.000000 8.789913 
1 1 1  -11   -1   26 o  193.530   7.6156  432.395   33.721   0.0000   0.0000  432.395   33.721  ?   ?   193.530   7.6156 0.000000 7.615606 
1 1 1  -11   -1   27 o   47.875   14.343   27.205   16.975   0.0000   0.0000   27.205   16.975  ?   ?    47.875   14.343 0.000000 14.34280 
1 1 1  -11   -1   29 o  129.420   6.9346  193.940   20.499   0.0000   0.0000  193.940   20.499  ?   ?   129.420   6.9346 0.000000 6.934606 
1 1 1  -11   -1   30 o  112.203   6.9877  146.185   17.884   0.0000   0.0000  146.185   17.884  ?   ?   112.203   6.9877 0.000000 6.987661 
1 1 1  -11   -1   31 o   78.076   7.1107   71.282   12.588   0.0000   0.0000   71.282   12.588  ?   ?    78.076   7.1107 0.000000 7.110675 
1 1 1  -11   -1   32 o  103.964   8.6376  127.468   20.400   0.0000   0.0000  127.468   20.400  ?   ?   103.964   8.6376 0.000000 8.637593 
1 1 1  -11   -1   33 o   83.300   9.0904   82.809   17.078   0.0000   0.0000   82.809   17.078  ?   ?    83.300   9.0904 0.000000 9.090432 
1 1 1  -11   -1   34 o   65.161   8.7110   51.075   12.687   0.0000   0.0000   51.075   12.687  ?   ?    65.161   8.7110 0.000000 8.711047 
1 1 1  -11   -1   35 o   65.283   8.6115   51.497   12.574   0.0000   0.0000   51.497   12.574  ?   ?    65.283   8.6115 0.000000 8.611462 
1 1 1  -11   -1   36 o   23.611   9.6921   2.9155   8.3980   0.0000   0.0000   2.9155   8.3980  ?   ?    23.611   9.6921 0.000000 9.692061 
1 1 1  -11   -1   37 o   97.665   9.0427  116.485   20.016   0.0000   0.0000  116.485   20.016  ?   ?    97.665   9.0427 0.000000 9.042663 
1 1 1  -11   -1   38 o   24.779   9.7522   5.0344   8.1283   0.0000   0.0000   5.0344   8.1283  ?   ?    24.779   9.7522 0.000000 9.752173 
1 1 1  -11   -1   39 o  107.433   7.7983  140.314   19.075   0.0000   0.0000  140.314   19.075  ?   ?   107.433   7.7983 0.000000 7.798340 
1 1 1  -11   -1   40 f   45.478   18.849   29.106   32.175   0.0000   0.0000   29.106   32.175  ?   ?    45.478   18.849 0.000000 18.84899 
1 1 1  -11   -1   41 o   32.741   10.370   13.863   8.7256   0.0000   0.0000   13.863   8.7256  ?   ?    32.741   10.370 0.000000 10.36970 
1 1 1  -11    0    1 o  267.500   8.4596  821.729   51.811  801.593   73.253  841.886   73.292  263.934   12.139  270.524   11.847 -6.590271 16.96208 
1 1 1  -11    0    2 o  638.563   15.455  4685.91  226.236  4499.74  319.882  4872.24  320.011  624.477   22.381  650.004   21.505 -25.52777 31.03851 
1 1 1  -11    0    3 o  750.326   17.782  6472.08  305.862  6430.55  432.415  6513.67  432.692  746.372   25.309  751.216   25.161 -4.844299 35.68785 
1 1 1  -11    0    4 o  1076.18   24.799 13340.17  611.813 13281.41  865.048 13398.98  865.421  1070.56   35.296  1075.34   35.153 -4.779907 49.81517 
1 1 1  -11    0    5 o  755.029   25.364  6571.15  438.401  6571.15  438.401   0.0000   0.0000  755.029   25.364  ?   ?  0.000000 25.36447 
1 1 1  -11    0    6 o  1082.37   24.914 13482.96  618.180 13332.22  873.961 13633.88  874.517  1073.48   35.563  1085.68   35.184 -12.19568 50.02631 
1 1 1  -11    0    7 o  709.051   24.027  5790.88  389.990   0.0000   0.0000  5790.88  389.990  ?   ?   709.051   24.027 0.000000 24.02728 
1 1 1  -11    0    8 o  584.875   14.319  3926.46  191.993  3764.78  270.892  4089.64  272.152  571.902   20.696  596.183   19.941 -24.28192 28.73978 
1 1 1  -11    0    9 o  474.085   12.156  2580.69  132.006  2562.66  186.064  2598.97  187.312  472.010   17.224  475.348   17.218 -3.337799 24.35413 
1 1 1  -11    0   10 o  894.622   20.867  9206.04  427.957  9213.97  604.517  9198.08  605.931  892.952   29.572  892.157   29.668 0.7947388 41.88902 
1 1 1  -11    0   11 o  597.401   20.819  4111.97  284.684   0.0000   0.0000  4111.97  284.684  ?   ?   597.401   20.819 0.000000 20.81912 
1 1 1  -11    0   12 o  231.262   11.464  615.393   60.586   0.0000   0.0000  615.393   60.586  ?   ?   231.262   11.464 0.000000 11.46363 
1 1 1  -11    0   13 o  833.798   28.000  8059.13  534.437   0.0000   0.0000  8059.13  534.437  ?   ?   833.798   28.000 0.000000 27.99971 
1 1 1  -11    0   14 o   94.723   7.0913  103.504   15.287  111.013   20.980   95.006   22.320   97.886   9.4674   90.287   11.011 7.598709 14.52177 
1 1 1  -11    0   15 f   74.462   5.5621   63.949   9.4259   53.401   16.455   69.101   11.500   67.298   11.049   77.333   6.5481 -10.03497 12.84351 
1 1 1  -11    0   16 o  262.817   8.2118  793.864   49.415   0.0000   0.0000  793.864   49.415  ?   ?   262.817   8.2118 0.000000 8.211785 
1 1 1  -11    0   17 o  194.360   7.4233  434.359   33.014   0.0000   0.0000  434.359   33.014  ?   ?   194.360   7.4233 0.000000 7.423281 
1 1 1  -11    0   18 o  155.799   9.1353  280.017   32.484   0.0000   0.0000  280.017   32.484  ?   ?   155.799   9.1353 0.000000 9.135272 
1 1 1  -11    0   19 o  202.991   9.9266  475.378   46.053   0.0000   0.0000  475.378   46.053  ?   ?   202.991   9.9266 0.000000 9.926564 
1 1 1  -11    0   20 o   38.728   9.4976   17.952   8.3667   0.0000   0.0000   17.952   8.3667  ?   ?    38.728   9.4976 0.000000 9.497622 
1 1 1  -11    0   21 o  208.117   7.5696  498.675   36.054   0.0000   0.0000  498.675   36.054  ?   ?   208.117   7.5696 0.000000 7.569602 
1 1 1  -11    0   22 o  145.095   6.9426  242.595   23.026   0.0000   0.0000  242.595   23.026  ?   ?   145.095   6.9426 0.000000 6.942598 
1 1 1  -11    0   23 o  355.657   9.8852  1461.18   80.518   0.0000   0.0000  1461.18   80.518  ?   ?   355.657   9.8852 0.000000 9.885180 
1 1 1  -11    0   24 o  185.907   7.2824  398.431   30.976   0.0000   0.0000  398.431   30.976  ?   ?   185.907   7.2824 0.000000 7.282396 
1 1 1  -11    0   25 o  250.437   8.3744  724.077   48.011   0.0000   0.0000  724.077   48.011  ?   ?   250.437   8.3744 0.000000 8.374354 
1 1 1  -11    0   26 f   78.973   6.9655   72.373   12.481   0.0000   0.0000   72.373   12.481  ?   ?    78.973   6.9655 0.000000 6.965508 
1 1 1  -11    0   28 o  123.109   12.237  178.627   34.080   0.0000   0.0000  178.627   34.080  ?   ?   123.109   12.237 0.000000 12.23746 
1 1 1  -11    0   29 o  112.794   12.500  150.999   31.781   0.0000   0.0000  150.999   31.781  ?   ?   112.794   12.500 0.000000 12.50031 
1 1 1  -11    0   30 o  147.239   7.1186  251.472   23.957   0.0000   0.0000  251.472   23.957  ?   ?   147.239   7.1186 0.000000 7.118595 
1 1 1  -11    0   31 o  205.318   7.8640  491.158   36.946   0.0000   0.0000  491.158   36.946  ?   ?   205.318   7.8640 0.000000 7.864022 
1 1 1  -11    0   32 o   77.878   7.6186   71.364   13.428   0.0000   0.0000   71.364   13.428  ?   ?    77.878   7.6186 0.000000 7.618594 
1 1 1  -11    0   33 o   47.082   10.806   27.475   11.416   0.0000   0.0000   27.475   11.416  ?   ?    47.082   10.806 0.000000 10.80622 
1 1 1  -11    0   34 o   79.981   8.7743   76.595   15.824   0.0000   0.0000   76.595   15.824  ?   ?    79.981   8.7743 0.000000 8.774264 
1 1 1  -11    0   35 o   40.574   10.142   20.622   9.4068   0.0000   0.0000   20.622   9.4068  ?   ?    40.574   10.142 0.000000 10.14192 
1 1 1  -11    0   36 o  135.233   7.5243  217.530   23.234   0.0000   0.0000  217.530   23.234  ?   ?   135.233   7.5243 0.000000 7.524291 
1 1 1  -11    0   37 o   85.716   7.8256   88.453   15.208   0.0000   0.0000   88.453   15.208  ?   ?    85.716   7.8256 0.000000 7.825551 
1 1 1  -11    0   38 o   89.477   7.6698   96.548   15.581   0.0000   0.0000   96.548   15.581  ?   ?    89.477   7.6698 0.000000 7.669792 
1 1 1  -11    0   39 o   35.744   9.7566   16.458   8.2167   0.0000   0.0000   16.458   8.2167  ?   ?    35.744   9.7566 0.000000 9.756633 
1 1 1  -11    0   40 o   31.766   10.222   12.826   8.4523   0.0000   0.0000   12.826   8.4523  ?   ?    31.766   10.222 0.000000 10.22188 
1 1 1  -11    1    1 o   79.221   6.5077   72.456   11.715   85.578   16.750   59.894   16.389   85.941   8.6183   71.514   10.293 14.42620 13.42459 
1 1 1  -11    1    2 o  199.251   7.4910  455.955   34.156  488.020   48.333  423.968   48.275  205.979   10.268  191.894   11.020 14.08485 15.06253 
1 1 1  -11    1    3 o  413.086   11.005  1959.31  104.123  2070.07  147.255  1848.56  147.248  424.286   15.164  400.831   16.057 23.45450 22.08568 
1 1 1  -11    1    4 o  308.026   12.911  1090.78   90.969  1090.78   90.969   0.0000   0.0000  308.026   12.911  ?   ?  0.000000 12.91130 
1 1 1  -11    1    5 f  1242.68   28.445 17796.24  810.345 17519.44  1145.72 18073.32  1146.29  1228.86   40.726  1248.38   40.106 -19.52026 57.15897 
1 1 1  -11    1    6 o  691.766   23.505  5510.76  372.207   0.0000   0.0000  5510.76  372.207  ?   ?   691.766   23.505 0.000000 23.50483 
1 1 1  -11    1    7 o  598.143   14.611  4106.58  200.344  4112.67  283.061  4100.47  283.600  597.816   20.686  596.920   20.756 0.8962402 29.30393 
1 1 1  -11    1    8 o  1478.35   33.740 25246.49  1143.44 26106.08  1616.65 24385.99  1617.50  1497.07   47.165  1446.01   48.865 51.05725 67.91385 
1 1 1  -11    1    9 o  285.038   8.7570  932.676   57.153  876.816   80.343  989.902   81.320  276.121   12.727  293.465   12.114 -17.34409 17.57027 
1 1 1  -11    1   10 o  1193.34   27.406 16423.75  749.737 16436.54  1059.58 16410.93  1061.00  1189.49   38.910  1188.53   38.994 0.9621582 55.08624 
1 1 1  -11    1   11 o  308.626   9.1814  1093.61   64.887  1049.71   91.014  1139.00   92.534  302.087   13.174  314.722   12.853 -12.63504 18.40500 
1 1 1  -11    1   12 o  581.351   20.409  3896.53  271.569   0.0000   0.0000  3896.53  271.569  ?   ?   581.351   20.409 0.000000 20.40879 
1 1 1  -11    1   13 o  645.286   22.314  4810.82  329.585   0.0000   0.0000  4810.82  329.585  ?   ?   645.286   22.314 0.000000 22.31366 
1 1 1  -11    1   14 o  298.801   9.0657  1025.77   62.027  1075.10   86.699  974.034   88.776  305.605   12.401  290.757   13.355 14.84729 18.22439 
1 1 1  -11    1   15 o  498.108   12.720  2855.69  145.129  2908.41  203.815  2801.48  206.702  501.713   17.749  492.257   18.349 9.456329 25.52851 
1 1 1  -11    1   16 o  271.806   8.5277  849.261   53.070   0.0000   0.0000  849.261   53.070  ?   ?   271.806   8.5277 0.000000 8.527719 
1 1 1  -11    1   17 o   72.625   6.8132   61.074   11.211   0.0000   0.0000   61.074   11.211  ?   ?    72.625   6.8132 0.000000 6.813188 
1 1 1  -11    1   18 o  466.246   12.317  2507.37  131.533   0.0000   0.0000  2507.37  131.533  ?   ?   466.246   12.317 0.000000 12.31688 
1 1 1  -11    1   19 o  231.212   10.539  616.900   55.715   0.0000   0.0000  616.900   55.715  ?   ?   231.212   10.539 0.000000 10.53910 
1 1 1  -11    1   20 o  206.653   9.9821  492.966   47.150   0.0000   0.0000  492.966   47.150  ?   ?   206.653   9.9821 0.000000 9.982122 
1 1 1  -11    1   21 o  278.077   11.563  894.461   73.554   0.0000   0.0000  894.461   73.554  ?   ?   278.077   11.563 0.000000 11.56349 
1 1 1  -11    1   22 o  374.149   10.291  1616.60   88.185   0.0000   0.0000  1616.60   88.185  ?   ?   374.149   10.291 0.000000 10.29114 
1 1 1  -11    1   23 o  207.163   7.6693  494.673   36.359   0.0000   0.0000  494.673   36.359  ?   ?   207.163   7.6693 0.000000 7.669290 
1 1 1  -11    1   24 o  141.763   6.9619  231.794   22.556   0.0000   0.0000  231.794   22.556  ?   ?   141.763   6.9619 0.000000 6.961928 
1 1 1  -11    1   25 o  264.799   8.4372  809.466   51.152   0.0000   0.0000  809.466   51.152  ?   ?   264.799   8.4372 0.000000 8.437203 
1 1 1  -11    1   26 o  230.049   12.619  617.804   66.295   0.0000   0.0000  617.804   66.295  ?   ?   230.049   12.619 0.000000 12.61902 
1 1 1  -11    1   27 o  144.796   6.9327  242.145   22.945   0.0000   0.0000  242.145   22.945  ?   ?   144.796   6.9327 0.000000 6.932692 
1 1 1  -11    1   28 o  163.895   7.0741  310.435   26.516   0.0000   0.0000  310.435   26.516  ?   ?   163.895   7.0741 0.000000 7.074143 
1 1 1  -11    1   29 o  265.160   13.637  831.260   82.617   0.0000   0.0000  831.260   82.617  ?   ?   265.160   13.637 0.000000 13.63723 
1 1 1  -11    1   30 o   88.164   13.334   94.018   26.108   0.0000   0.0000   94.018   26.108  ?   ?    88.164   13.334 0.000000 13.33353 
1 1 1  -11    1   31 o  170.852   7.4482  339.815   29.102   0.0000   0.0000  339.815   29.102  ?   ?   170.852   7.4482 0.000000 7.448220 
1 1 1  -11    1   32 o  158.002   7.4836  291.616   27.029   0.0000   0.0000  291.616   27.029  ?   ?   158.002   7.4836 0.000000 7.483569 
1 1 1  -11    1   33 o  122.358   7.2553  175.512   20.260   0.0000   0.0000  175.512   20.260  ?   ?   122.358   7.2553 0.000000 7.255281 
1 1 1  -11    1   34 o   82.266   8.9659   81.138   16.635   0.0000   0.0000   81.138   16.635  ?   ?    82.266   8.9659 0.000000 8.965892 
1 1 1  -11    1   35 o  147.283   9.2235  260.603   30.986   0.0000   0.0000  260.603   30.986  ?   ?   147.283   9.2235 0.000000 9.223466 
1 1 1  -11    1   36 o   96.472   8.8882  112.665   19.436   0.0000   0.0000  112.665   19.436  ?   ?    96.472   8.8882 0.000000 8.888197 
1 1 1  -11    1   37 o   37.181   10.942   17.576   9.9500   0.0000   0.0000   17.576   9.9500  ?   ?    37.181   10.942 0.000000 10.94203 
1 1 1  -11    1   38 o   65.712   8.1162   52.663   11.967   0.0000   0.0000   52.663   11.967  ?   ?    65.712   8.1162 0.000000 8.116228 
1 1 1  -11    1   39 o   21.751   8.9508   2.5921   7.1857   0.0000   0.0000   2.5921   7.1857  ?   ?    21.751   8.9508 0.000000 8.950811 
1 1 1  -11    1   40 o   37.629   10.413   18.596   9.2868   0.0000   0.0000   18.596   9.2868  ?   ?    37.629   10.413 0.000000 10.41294 
1 1 1  -11    2    1 o  399.028   10.725  1828.49   98.018  1918.80  138.948  1739.04  138.290  408.423   14.865  388.729   15.550 19.69437 21.51198 
1 1 1  -11    2    2 o  758.909   17.959  6620.40  312.451  6887.56  442.051  6353.68  441.695  772.645   24.990  741.860   26.012 30.78497 36.07106 
1 1 1  -11    2    3 o   65.205   9.9149   49.882   14.354   49.882   14.354   0.0000   0.0000   65.205   9.9149  ?   ?  0.000000 9.914869 
1 1 1  -11    2    4 o  1015.34   23.476 11861.27  546.420 11855.46  772.726 11867.08  772.782  1012.62   33.333  1013.12   33.319 -0.5003662 47.12958 
1 1 1  -11    2    5 o  792.478   18.675  7214.55  339.277  7166.98  479.545  7262.23  480.076  788.523   26.567  793.776   26.419 -5.252502 37.46673 
1 1 1  -11    2    6 o  715.750   17.062  5882.84  279.949  5974.21  395.564  5791.16  396.252  720.248   23.991  709.056   24.414 11.19177 34.22860 
1 1 1  -11    2    7 o  906.960   21.120  9455.97  439.121  9367.62  620.687  9544.52  621.336  900.874   30.097  909.403   29.844 -8.528198 42.38500 
1 1 1  -11    2    8 o  217.108   7.7654  541.201   38.587  545.322   54.416  537.034   54.725  217.754   10.936  216.079   11.085 1.675323 15.57143 
1 1 1  -11    2    9 o  858.155   20.092  8466.98  395.263  8559.48  558.586  8374.22  559.388  861.073   28.336  851.617   28.694 9.456604 40.32724 
1 1 1  -11    2   10 o  899.748   21.013  9314.05  433.414  9575.79  612.356  9051.30  613.527  910.215   29.385  884.678   30.296 25.53662 42.20623 
1 1 1  -11    2   11 o  114.106   6.8507  149.847   17.838  153.369   24.758  146.046   25.722  115.237   9.4550  112.371   10.092 2.865662 13.82951 
1 1 1  -11    2   12 o  315.475   13.328  1145.17   96.172   0.0000   0.0000  1145.17   96.172  ?   ?   315.475   13.328 0.000000 13.32803 
1 1 1  -11    2   13 o  134.907   10.306  210.146   31.632   0.0000   0.0000  210.146   31.632  ?   ?   134.907   10.306 0.000000 10.30602 
1 1 1  -11    2   14 o  836.606   28.237  8148.58  540.766   0.0000   0.0000  8148.58  540.766  ?   ?   836.606   28.237 0.000000 28.23658 
1 1 1  -11    2   15 f  419.967   11.261  2028.86  108.322  2169.11  151.958  1883.98  154.452  433.604   15.311  403.805   16.721 29.79907 22.67227 
1 1 1  -11    2   16 f  736.534   17.714  6271.36  299.094  6578.49  421.448  5959.72  424.535  751.061   24.511  714.072   25.977 36.98840 35.71543 
1 1 1  -11    2   17 o  409.035   11.150  1926.85  104.454   0.0000   0.0000  1926.85  104.454  ?   ?   409.035   11.150 0.000000 11.14993 
1 1 1  -11    2   18 o  444.561   11.593  2278.32  118.047   0.0000   0.0000  2278.32  118.047  ?   ?   444.561   11.593 0.000000 11.59298 
1 1 1  -11    2   19 o   83.322   6.7523   80.253   12.787   0.0000   0.0000   80.253   12.787  ?   ?    83.322   6.7523 0.000000 6.752325 
1 1 1  -11    2   20 o  205.808   9.9736  488.979   46.916   0.0000   0.0000  488.979   46.916  ?   ?   205.808   9.9736 0.000000 9.973574 
1 1 1  -11    2   21 o  422.531   15.445  2076.75  149.354   0.0000   0.0000  2076.75  149.354  ?   ?   422.531   15.445 0.000000 15.44503 
1 1 1  -11    2   22 o  166.649   9.1679  321.016   34.890   0.0000   0.0000  321.016   34.890  ?   ?   166.649   9.1679 0.000000 9.167868 
1 1 1  -11    2   23 o  298.529   9.0474  1028.48   61.845   0.0000   0.0000  1028.48   61.845  ?   ?   298.529   9.0474 0.000000 9.047354 
1 1 1  -11    2   24 o  127.407   6.7651  187.259   19.688   0.0000   0.0000  187.259   19.688  ?   ?   127.407   6.7651 0.000000 6.765109 
1 1 1  -11    2   25 o  128.405   11.625  192.717   33.849   0.0000   0.0000  192.717   33.849  ?   ?   128.405   11.625 0.000000 11.62486 
1 1 1  -11    2   26 o  383.990   14.387  1726.79  126.425   0.0000   0.0000  1726.79  126.425  ?   ?   383.990   14.387 0.000000 14.38739 
1 1 1  -11    2   27 o  164.848   7.2565  313.906   27.355   0.0000   0.0000  313.906   27.355  ?   ?   164.848   7.2565 0.000000 7.256486 
1 1 1  -11    2   28 f  204.039   7.6651  481.546   35.790   0.0000   0.0000  481.546   35.790  ?   ?   204.039   7.6651 0.000000 7.665101 
1 1 1  -11    2   29 o   70.776   7.1327   58.455   11.415   0.0000   0.0000   58.455   11.415  ?   ?    70.776   7.1327 0.000000 7.132658 
1 1 1  -11    2   30 o   72.835   14.185   65.194   22.834   0.0000   0.0000   65.194   22.834  ?   ?    72.835   14.185 0.000000 14.18545 
1 1 1  -11    2   31 o  151.155   12.751  274.385   43.774   0.0000   0.0000  274.385   43.774  ?   ?   151.155   12.751 0.000000 12.75142 
1 1 1  -11    2   32 o  171.920   7.5723  345.414   29.771   0.0000   0.0000  345.414   29.771  ?   ?   171.920   7.5723 0.000000 7.572288 
1 1 1  -11    2   33 o  131.907   7.1629  203.806   21.578   0.0000   0.0000  203.806   21.578  ?   ?   131.907   7.1629 0.000000 7.162859 
1 1 1  -11    2   34 o   81.778   7.5414   79.189   13.979   0.0000   0.0000   79.189   13.979  ?   ?    81.778   7.5414 0.000000 7.541440 
1 1 1  -11    2   35 o   44.335   10.539   24.725   10.553   0.0000   0.0000   24.725   10.553  ?   ?    44.335   10.539 0.000000 10.53885 
1 1 1  -11    2   36 o   48.698   10.360   29.912   11.210   0.0000   0.0000   29.912   11.210  ?   ?    48.698   10.360 0.000000 10.36006 
1 1 1  -11    2   37 o   80.121   7.7546   77.209   14.065   0.0000   0.0000   77.209   14.065  ?   ?    80.121   7.7546 0.000000 7.754635 
1 1 1  -11    2   38 o   53.926   8.9005   36.118   10.620   0.0000   0.0000   36.118   10.620  ?   ?    53.926   8.9005 0.000000 8.900511 
1 1 1  -11    2   39 o   28.195   9.9864   9.1363   8.0737   0.0000   0.0000   9.1363   8.0737  ?   ?    28.195   9.9864 0.000000 9.986365 
1 1 1  -11    2   40 o   31.671   9.9149   12.727   7.9991   0.0000   0.0000   12.727   7.9991  ?   ?    31.671   9.9149 0.000000 9.914901 
1 1 1  -11    3    1 o  695.403   16.635  5556.68  265.197  5785.50  375.312  5328.50  374.779  708.388   23.142  679.637   24.093 28.75171 33.40698 
1 1 1  -11    3    2 o  975.945   32.216 11018.12  719.776 11018.12  719.776   0.0000   0.0000  975.945   32.216  ?   ?  0.000000 32.21577 
1 1 1  -11    3    3 f  405.981   10.863  1892.12  101.007  1927.12  142.996  1857.26  142.695  409.417   15.262  401.897   15.517 7.520447 21.76509 
1 1 1  -11    3    4 o  227.804   7.8962  595.782   41.174  619.344   58.322  572.370   58.136  232.101   10.992  223.078   11.406 9.023254 15.84068 
1 1 1  -11    3    5 o  761.038   25.591  6673.06  445.837   0.0000   0.0000  6673.06  445.837  ?   ?   761.038   25.591 0.000000 25.59113 
1 1 1  -11    3    6 o  426.786   11.279  2090.93  110.257  2106.85  155.694  2074.91  156.163  428.095   15.892  424.819   16.064 3.275818 22.59691 
1 1 1  -11    3    7 o  320.335   9.3679  1177.88   68.720  1161.35   96.802  1194.67   97.571  317.844   13.315  322.385   13.230 -4.540894 18.77036 
1 1 1  -11    3    8 o  540.367   13.491  3351.27  167.117  3499.42  235.991  3202.25  236.689  551.539   18.692  527.474   19.608 24.06476 27.08979 
1 1 1  -11    3    9 f  1140.14   26.225 14980.15  685.439 14799.04  968.957 15161.55  969.757  1129.49   37.474  1143.41   37.046 -13.91858 52.69381 
1 1 1  -11    3   10 o  884.576   20.702  9003.09  419.811  9460.18  593.298  8544.74  594.108  904.744   28.642  859.411   30.202 45.33301 41.62355 
1 1 1  -11    3   11 o  129.600   6.9361  193.168   20.532  187.540   28.762  199.016   29.320  127.463   9.9212  131.338   9.8088 -3.874817 13.95144 
1 1 1  -11    3   12 o  363.605   10.181  1518.55   84.780  1504.61  119.419  1532.71  120.380  361.553   14.437  364.921   14.418 -3.368164 20.40370 
1 1 1  -11    3   13 o  270.347   12.369  841.486   76.456   0.0000   0.0000  841.486   76.456  ?   ?   270.347   12.369 0.000000 12.36934 
1 1 1  -11    3   14 o  376.387   14.917  1633.39  128.455   0.0000   0.0000  1633.39  128.455  ?   ?   376.387   14.917 0.000000 14.91685 
1 1 1  -11    3   15 o  563.325   20.077  3676.75  258.857   0.0000   0.0000  3676.75  258.857  ?   ?   563.325   20.077 0.000000 20.07689 
1 1 1  -11    3   16 o  183.373   7.5373  386.698   31.617  401.862   43.787  370.179   45.701  186.682   10.271  179.045   11.190 7.637253 15.18958 
1 1 1  -11    3   17 o  627.832   15.509  4554.40  223.224   0.0000   0.0000  4554.40  223.224  ?   ?   627.832   15.509 0.000000 15.50950 
1 1 1  -11    3   18 o  192.703   7.3926  427.168   32.597   0.0000   0.0000  427.168   32.597  ?   ?   192.703   7.3926 0.000000 7.392633 
1 1 1  -11    3   19 o  395.686   10.727  1804.94   97.215   0.0000   0.0000  1804.94   97.215  ?   ?   395.686   10.727 0.000000 10.72719 
1 1 1  -11    3   20 o  364.891   10.184  1535.24   85.109   0.0000   0.0000  1535.24   85.109  ?   ?   364.891   10.184 0.000000 10.18449 
1 1 1  -11    3   21 o   35.945   9.2928   15.441   7.7132   0.0000   0.0000   15.441   7.7132  ?   ?    35.945   9.2928 0.000000 9.292795 
1 1 1  -11    3   22 o  332.270   12.961  1281.29   98.533   0.0000   0.0000  1281.29   98.533  ?   ?   332.270   12.961 0.000000 12.96067 
1 1 1  -11    3   23 o  176.104   9.3237  358.700   37.507   0.0000   0.0000  358.700   37.507  ?   ?   176.104   9.3237 0.000000 9.323750 
1 1 1  -11    3   24 o  120.028   6.7293  166.241   18.442   0.0000   0.0000  166.241   18.442  ?   ?   120.028   6.7293 0.000000 6.729348 
1 1 1  -11    3   26 o   92.420   6.7939   98.879   14.294   0.0000   0.0000   98.879   14.294  ?   ?    92.420   6.7939 0.000000 6.793934 
1 1 1  -11    3   27 o  104.180   12.533  128.304   29.332   0.0000   0.0000  128.304   29.332  ?   ?   104.180   12.533 0.000000 12.53326 
1 1 1  -11    3   28 o  140.058   8.7186  228.005   27.854   0.0000   0.0000  228.005   27.854  ?   ?   140.058   8.7186 0.000000 8.718557 
1 1 1  -11    3   29 o   91.451   6.8376   97.128   14.231   0.0000   0.0000   97.128   14.231  ?   ?    91.451   6.8376 0.000000 6.837626 
1 1 1  -11    3   30 o   79.739   7.6116   74.400   13.745   0.0000   0.0000   74.400   13.745  ?   ?    79.739   7.6116 0.000000 7.611578 
1 1 1  -11    3   31 o   30.188   13.229  -2.7404   17.497   0.0000   0.0000  -2.7404   17.497  ?   ?    30.188   13.229 0.000000 13.22867 
1 1 1  -11    3   32 o   52.866   16.436   35.127   22.022   0.0000   0.0000   35.127   22.022  ?   ?    52.866   16.436 0.000000 16.43583 
1 1 1  -11    3   33 o   34.138   9.9350   14.166   8.2427   0.0000   0.0000   14.166   8.2427  ?   ?    34.138   9.9350 0.000000 9.935005 
1 1 1  -11    3   34 o   73.365   7.6883   63.959   12.739   0.0000   0.0000   63.959   12.739  ?   ?    73.365   7.6883 0.000000 7.688268 
1 1 1  -11    3   35 o   34.053   10.162   14.273   8.5339   0.0000   0.0000   14.273   8.5339  ?   ?    34.053   10.162 0.000000 10.16207 
1 1 1  -11    3   36 o   62.722   9.4746   48.453   13.199   0.0000   0.0000   48.453   13.199  ?   ?    62.722   9.4746 0.000000 9.474635 
1 1 1  -11    3   37 o   76.609   9.0676   71.809   15.616   0.0000   0.0000   71.809   15.616  ?   ?    76.609   9.0676 0.000000 9.067581 
1 1 1  -11    3   38 o   16.386   7.4950  -3.7597   6.3110   0.0000   0.0000  -3.7597   6.3110  ?   ?    16.386   7.4950 0.000000 7.494996 
1 1 1  -11    3   39 o   63.300   8.3227   49.449   11.785   0.0000   0.0000   49.449   11.785  ?   ?    63.300   8.3227 0.000000 8.322689 
1 1 1  -11    3   40 o   35.644   10.032   16.468   8.5416   0.0000   0.0000   16.468   8.5416  ?   ?    35.644   10.032 0.000000 10.03192 
1 1 1  -11    4    1 o  1013.89   33.394 11898.10  775.119 11898.10  775.119   0.0000   0.0000  1013.89   33.394  ?   ?  0.000000 33.39423 
1 1 1  -11    4    2 o  810.539   19.073  7549.66  354.396  7554.57  501.366  7544.75  501.018  809.312   27.061  808.786   27.060 0.5268555 38.26986 
1 1 1  -11    4    3 o  808.955   19.023  7518.46  352.781  7800.30  499.111  7237.07  498.704  822.658   26.500  792.200   27.502 30.45862 38.19191 
1 1 1  -11    4    4 o  811.072   27.084  7582.46  502.871   0.0000   0.0000  7582.46  502.871  ?   ?   811.072   27.084 0.000000 27.08365 
1 1 1  -11    4    5 o  707.859   16.893  5753.35  274.121  5990.81  387.854  5516.37  387.477  721.353   23.486  692.037   24.462 29.31604 33.91143 
1 1 1  -11    4    6 o  389.154   10.589  1738.37   94.376  1775.74  133.567  1701.12  133.369  393.044   14.851  384.663   15.154 8.381134 21.21743 
1 1 1  -11    4    7 o  761.696   18.038  6664.89  314.976  6549.26  445.214  6780.75  445.673  753.755   25.804  767.045   25.380 -13.29053 36.19365 
1 1 1  -11    4    8 o  920.199   21.433  9738.70  452.137  9693.71  639.008  9783.81  639.829  915.998   30.473  920.274   30.370 -4.276245 43.02261 
1 1 1  -11    4    9 o  350.040   9.9285  1406.71   79.590  1427.42  112.202  1385.74  112.917  352.338   13.919  347.123   14.220 5.214996 19.89812 
1 1 1  -11    4   10 o  693.779   23.691  5552.63  376.239   0.0000   0.0000  5552.63  376.239  ?   ?   693.779   23.691 0.000000 23.69091 
1 1 1  -11    4   11 o  341.394   9.8076  1338.44   76.677  1480.43  108.135  1194.85  108.744  358.800   13.169  322.142   14.764 36.65756 19.78399 
1 1 1  -11    4   12 o  663.700   16.056  5066.66  244.298  5210.44  344.992  4922.04  345.991  671.575   22.440  652.534   23.166 19.04108 32.25253 
1 1 1  -11    4   13 o  255.985   8.4429  752.821   49.478  788.805   69.690  716.248   70.258  261.774   11.642  249.352   12.329 12.42189 16.95716 
1 1 1  -11    4   14 o  456.846   17.027  2409.99  178.006   0.0000   0.0000  2409.99  178.006  ?   ?   456.846   17.027 0.000000 17.02651 
1 1 1  -11    4   15 o  364.827   14.676  1536.32  122.489   0.0000   0.0000  1536.32  122.489  ?   ?   364.827   14.676 0.000000 14.67562 
1 1 1  -11    4   16 o  451.175   16.989  2356.57  175.398   0.0000   0.0000  2356.57  175.398  ?   ?   451.175   16.989 0.000000 16.98852 
1 1 1  -11    4   17 o   94.447   7.1788  103.017   15.427  113.826   21.360   91.232   22.304   99.044   9.5249   88.315   11.273 10.72839 14.75846 
1 1 1  -11    4   18 o  178.435   7.1457  366.269   29.170   0.0000   0.0000  366.269   29.170  ?   ?   178.435   7.1457 0.000000 7.145654 
1 1 1  -11    4   19 f  345.062   9.7266  1371.64   76.864   0.0000   0.0000  1371.64   76.864  ?   ?   345.062   9.7266 0.000000 9.726558 
1 1 1  -11    4   20 o  265.663   8.3399  812.671   50.729   0.0000   0.0000  812.671   50.729  ?   ?   265.663   8.3399 0.000000 8.339942 
1 1 1  -11    4   21 o  162.765   7.1482  305.160   26.607   0.0000   0.0000  305.160   26.607  ?   ?   162.765   7.1482 0.000000 7.148246 
1 1 1  -11    4   22 o  307.483   12.327  1096.37   86.715   0.0000   0.0000  1096.37   86.715  ?   ?   307.483   12.327 0.000000 12.32690 
1 1 1  -11    4   23 o  213.288   10.064  526.466   49.069   0.0000   0.0000  526.466   49.069  ?   ?   213.288   10.064 0.000000 10.06399 
1 1 1  -11    4   25 o  107.689   6.5766  133.930   16.158   0.0000   0.0000  133.930   16.158  ?   ?   107.689   6.5766 0.000000 6.576551 
1 1 1  -11    4   26 o   98.322   6.6927  111.821   14.995   0.0000   0.0000  111.821   14.995  ?   ?    98.322   6.6927 0.000000 6.692733 
1 1 1  -11    4   27 o  280.824   8.8444  912.888   56.867   0.0000   0.0000  912.888   56.867  ?   ?   280.824   8.8444 0.000000 8.844361 
1 1 1  -11    4   28 f   89.452   6.7945   92.823   13.829   0.0000   0.0000   92.823   13.829  ?   ?    89.452   6.7945 0.000000 6.794531 
1 1 1  -11    4   29 o  176.572   7.5173  361.465   30.359   0.0000   0.0000  361.465   30.359  ?   ?   176.572   7.5173 0.000000 7.517289 
1 1 1  -11    4   30 o  145.601   7.4653  246.556   24.835   0.0000   0.0000  246.556   24.835  ?   ?   145.601   7.4653 0.000000 7.465306 
1 1 1  -11    4   31 f   52.462   8.6463   32.970   10.037   0.0000   0.0000   32.970   10.037  ?   ?    52.462   8.6463 0.000000 8.646350 
1 1 1  -11    4   32 o   76.558   15.295   74.342   25.904   0.0000   0.0000   74.342   25.904  ?   ?    76.558   15.295 0.000000 15.29498 
1 1 1  -11    4   33 o   28.837   13.009  -7.0931   18.218   0.0000   0.0000  -7.0931   18.218  ?   ?    28.837   13.009 0.000000 13.00902 
1 1 1  -11    4   34 o  117.609   14.109  174.742   37.282   0.0000   0.0000  174.742   37.282  ?   ?   117.609   14.109 0.000000 14.10935 
1 1 1  -11    4   35 o  131.032   7.3591  203.139   22.017   0.0000   0.0000  203.139   22.017  ?   ?   131.032   7.3591 0.000000 7.359147 
1 1 1  -11    4   36 o   98.723   7.5138  116.205   16.877   0.0000   0.0000  116.205   16.877  ?   ?    98.723   7.5138 0.000000 7.513781 
1 1 1  -11    4   37 o   40.609   9.5129   20.785   8.6998   0.0000   0.0000   20.785   8.6998  ?   ?    40.609   9.5129 0.000000 9.512919 
1 1 1  -11    4   38 o   85.077   9.0171   89.112   17.319   0.0000   0.0000   89.112   17.319  ?   ?    85.077   9.0171 0.000000 9.017092 
1 1 1  -11    4   39 o   19.940   8.3781   1.3287   6.4858   0.0000   0.0000   1.3287   6.4858  ?   ?    19.940   8.3781 0.000000 8.378061 
1 1 1  -11    4   40 o   63.765   8.3407   50.284   11.900   0.0000   0.0000   50.284   11.900  ?   ?    63.765   8.3407 0.000000 8.340688 
1 1 1  -11    5    1 o  981.892   22.744 11090.44  511.960 11810.83  724.024 10370.05  724.019  1011.20   31.271  946.940   33.405 64.26282 45.75738 
1 1 1  -11    5    2 o  716.863   17.092  5901.34  280.888  5897.61  397.244  5905.08  397.228  715.555   24.252  716.011   24.235 -0.4561768 34.28545 
1 1 1  -11    5    3 o  1108.41   36.296 14209.58  921.016   0.0000   0.0000 14209.58  921.016  ?   ?   1108.41   36.296 0.000000 36.29570 
1 1 1  -11    5    4 o  499.285   12.680  2861.99  145.020  2949.28  205.178  2774.85  205.000  506.464   17.699  491.192   18.237 15.27179 25.41364 
1 1 1  -11    5    5 o  1558.98   35.499 28076.93  1268.70 28680.52  1794.33 27473.49  1794.10  1568.92   49.953  1534.96   51.057 33.95959 71.42899 
1 1 1  -11    5    6 o  468.341   12.085  2518.25  129.643  2483.51  183.524  2552.84  183.163  464.705   17.257  471.179   16.985 -6.474518 24.21363 
1 1 1  -11    5    7 o  538.898   13.462  3333.02  166.307  3223.32  235.278  3442.57  235.109  529.236   19.425  547.032   18.776 -17.79651 27.01636 
1 1 1  -11    5    8 o  470.223   12.132  2538.97  130.664  2493.62  184.678  2584.42  184.895  465.564   17.334  474.004   17.043 -8.440155 24.30919 
1 1 1  -11    5    9 o  920.746   21.463  9756.52  453.024  9568.45  640.349  9944.96  640.997  909.402   30.760  927.298   30.194 -17.89551 43.10271 
1 1 1  -11    5   10 o  221.559   7.9512  563.745   40.320  589.377   56.939  537.965   57.103  226.353   11.006  216.189   11.564 10.16478 15.96429 
1 1 1  -11    5   11 o  392.424   10.732  1768.91   96.457  1848.84  136.011  1688.04  136.814  400.817   14.828  382.880   15.620 17.93747 21.53718 
1 1 1  -11    5   12 o  369.020   10.304  1564.56   87.084  1550.52  122.686  1578.83  123.630  366.921   14.615  370.263   14.594 -3.341980 20.65353 
1 1 1  -11    5   13 o  176.445   7.4538  357.855   30.082  370.616   42.354  344.864   42.734  179.342   10.346  172.932   10.834 6.410248 14.98017 
1 1 1  -11    5   14 o   63.309   7.4173   46.627   10.561   46.633   15.164   46.621   14.718   62.800   10.930   62.844   10.592 -0.4332733E-01 15.21999 
1 1 1  -11    5   15 f  396.306   15.467  1814.49  140.246   0.0000   0.0000  1814.49  140.246  ?   ?   396.306   15.467 0.000000 15.46661 
1 1 1  -11    5   16 o  345.703   14.243  1380.85  112.632   0.0000   0.0000  1380.85  112.632  ?   ?   345.703   14.243 0.000000 14.24271 
1 1 1  -11    5   17 o   79.052   10.685   73.216   18.867   0.0000   0.0000   73.216   18.867  ?   ?    79.052   10.685 0.000000 10.68454 
1 1 1  -11    5   18 f  146.379   7.2855  246.737   24.371  263.363   33.719  228.552   35.264  150.971   9.7957  140.431   11.043 10.53960 14.76125 
1 1 1  -11    5   19 o  316.927   9.3028  1156.88   67.515   0.0000   0.0000  1156.88   67.515  ?   ?   316.927   9.3028 0.000000 9.302763 
1 1 1  -11    5   20 o  271.885   8.5329  851.440   53.118   0.0000   0.0000  851.440   53.118  ?   ?   271.885   8.5329 0.000000 8.532928 
1 1 1  -11    5   21 o   60.491   6.8443   42.594   9.3245   0.0000   0.0000   42.594   9.3245  ?   ?    60.491   6.8443 0.000000 6.844300 
1 1 1  -11    5   22 o  215.343   7.6220  534.283   37.568   0.0000   0.0000  534.283   37.568  ?   ?   215.343   7.6220 0.000000 7.622036 
1 1 1  -11    5   24 o  294.825   11.976  1009.48   80.774   0.0000   0.0000  1009.48   80.774  ?   ?   294.825   11.976 0.000000 11.97599 
1 1 1  -11    5   25 o  254.921   10.986  754.401   64.051   0.0000   0.0000  754.401   64.051  ?   ?   254.921   10.986 0.000000 10.98606 
1 1 1  -11    5   26 o   74.186   6.7949   63.906   11.428   0.0000   0.0000   63.906   11.428  ?   ?    74.186   6.7949 0.000000 6.794894 
1 1 1  -11    5   27 o  112.286   6.8622  145.865   17.580   0.0000   0.0000  145.865   17.580  ?   ?   112.286   6.8622 0.000000 6.862192 
1 1 1  -11    5   28 o   60.520   8.0746   43.104   10.923   0.0000   0.0000   43.104   10.923  ?   ?    60.520   8.0746 0.000000 8.074562 
1 1 1  -11    5   29 o  225.930   8.1684  592.865   42.237   0.0000   0.0000  592.865   42.237  ?   ?   225.930   8.1684 0.000000 8.168412 
1 1 1  -11    5   30 o  187.857   7.6633  410.569   32.933   0.0000   0.0000  410.569   32.933  ?   ?   187.857   7.6633 0.000000 7.663280 
1 1 1  -11    5   31 o  142.559   7.2450  236.897   23.600   0.0000   0.0000  236.897   23.600  ?   ?   142.559   7.2450 0.000000 7.244999 
1 1 1  -11    5   32 o  121.968   7.1123  173.946   19.800   0.0000   0.0000  173.946   19.800  ?   ?   121.968   7.1123 0.000000 7.112277 
1 1 1  -11    5   33 o  294.485   15.217  1086.92  102.381   0.0000   0.0000  1086.92  102.381  ?   ?   294.485   15.217 0.000000 15.21711 
1 1 1  -11    5   34 o  115.071   13.843  167.118   35.785   0.0000   0.0000  167.118   35.785  ?   ?   115.071   13.843 0.000000 13.84314 
1 1 1  -11    5   35 o   69.856   16.566   66.408   26.123   0.0000   0.0000   66.408   26.123  ?   ?    69.856   16.566 0.000000 16.56551 
1 1 1  -11    5   36 o   46.907   9.2221   27.333   9.5631   0.0000   0.0000   27.333   9.5631  ?   ?    46.907   9.2221 0.000000 9.222132 
1 1 1  -11    5   37 o   29.241   9.3777   10.294   7.1181   0.0000   0.0000   10.294   7.1181  ?   ?    29.241   9.3777 0.000000 9.377672 
1 1 1  -11    5   38 o   49.367   8.7141   30.352   9.5013   0.0000   0.0000   30.352   9.5013  ?   ?    49.367   8.7141 0.000000 8.714052 
1 1 1  -11    5   39 o   46.467   10.308   27.950   10.693   0.0000   0.0000   27.950   10.693  ?   ?    46.467   10.308 0.000000 10.30765 
1 1 1  -11    6    1 o  340.526   9.6523  1330.98   75.274  1352.32  106.642  1309.80  106.266  343.016   13.589  337.560   13.761 5.456085 19.33958 
1 1 1  -11    6    2 o  307.699   12.923  1088.23   90.955   0.0000   0.0000  1088.23   90.955  ?   ?   307.699   12.923 0.000000 12.92312 
1 1 1  -11    6    3 o  825.192   19.385  7822.69  366.716  7684.15  518.730  7961.10  518.500  816.425   27.756  831.109   27.251 -14.68402 38.89738 
1 1 1  -11    6    4 o  1379.06   31.489 21931.53  995.485 21730.33  1407.91 22132.68  1407.75  1367.71   44.965  1380.50   44.541 -12.78845 63.29051 
1 1 1  -11    6    5 o  224.947   7.9238  580.956   40.798  593.058   57.725  568.877   57.668  227.103   11.122  222.398   11.349 4.704422 15.88960 
1 1 1  -11    6    6 f  188.864   7.4613  409.648   32.241  424.176   45.687  395.237   45.505  192.017   10.418  185.308   10.758 6.709671 14.97566 
1 1 1  -11    6    7 o  568.361   14.063  3708.13  183.229  3683.18  259.301  3733.00  258.948  565.669   20.028  569.507   19.865 -3.837341 28.20826 
1 1 1  -11    6    8 o   99.385   6.9390  113.814   15.710   94.375   21.971  134.150   22.472   90.045   10.863  107.756   9.1847 -17.71111 14.22543 
1 1 1  -11    6    9 o  1026.24   23.774 12136.19  559.319 12660.07  790.966 11612.23  791.028  1045.07   33.057  1000.32   34.547 44.74420 47.81446 
1 1 1  -11    6   10 o  252.322   8.3819  731.129   48.417  767.917   68.577  694.566   68.367  258.383   11.607  245.662   12.178 12.72173 16.82326 
1 1 1  -11    6   11 o  604.739   21.091  4221.84  291.944  4221.84  291.944   0.0000   0.0000  604.739   21.091  ?   ?  0.000000 21.09105 
1 1 1  -11    6   12 o  596.694   14.718  4095.73  201.326  4258.78  284.290  3931.70  285.147  607.105   20.456  583.085   21.368 24.02026 29.58130 
1 1 1  -11    6   13 o  348.488   10.008  1395.98   79.871  1489.83  112.565  1300.82  113.347  359.587   13.680  335.820   14.759 23.76660 20.12429 
1 1 1  -11    6   14 o  325.787   9.6203  1220.35   71.770  1205.40  101.071  1235.56  101.931  323.273   13.669  327.306   13.615 -4.033508 19.29250 
1 1 1  -11    6   15 o  150.866   7.2740  261.886   25.083  281.507   35.267  241.800   35.682  156.185   9.9009  144.598   10.843 11.58731 14.68350 
1 1 1  -11    6   16 o  365.662   14.759  1546.10  123.468   0.0000   0.0000  1546.10  123.468  ?   ?   365.662   14.759 0.000000 14.75941 
1 1 1  -11    6   17 o  324.042   13.779  1214.35  102.126   0.0000   0.0000  1214.35  102.126  ?   ?   324.042   13.779 0.000000 13.77930 
1 1 1  -11    6   18 o  283.133   12.885  927.200   83.412   0.0000   0.0000  927.200   83.412  ?   ?   283.133   12.885 0.000000 12.88477 
1 1 1  -11    6   19 o  387.636   15.479  1745.01  137.277   0.0000   0.0000  1745.01  137.277  ?   ?   387.636   15.479 0.000000 15.47918 
1 1 1  -11    6   20 o  153.410   7.0907  271.085   24.869   0.0000   0.0000  271.085   24.869  ?   ?   153.410   7.0907 0.000000 7.090694 
1 1 1  -11    6   21 o  149.701   6.9217  258.187   23.690   0.0000   0.0000  258.187   23.690  ?   ?   149.701   6.9217 0.000000 6.921662 
1 1 1  -11    6   23 o  211.802   7.8465  517.267   38.032   0.0000   0.0000  517.267   38.032  ?   ?   211.802   7.8465 0.000000 7.846498 
1 1 1  -11    6   24 o   78.621   6.8270   71.653   12.183   0.0000   0.0000   71.653   12.183  ?   ?    78.621   6.8270 0.000000 6.827002 
1 1 1  -11    6   25 o  112.211   8.3617  146.057   21.355   0.0000   0.0000  146.057   21.355  ?   ?   112.211   8.3617 0.000000 8.361680 
1 1 1  -11    6   26 o  163.590   9.0613  310.301   33.849   0.0000   0.0000  310.301   33.849  ?   ?   163.590   9.0613 0.000000 9.061283 
1 1 1  -11    6   27 o  288.467   8.6877  963.684   57.386   0.0000   0.0000  963.684   57.386  ?   ?   288.467   8.6877 0.000000 8.687691 
1 1 1  -11    6   28 o  114.779   7.1237  152.743   18.652   0.0000   0.0000  152.743   18.652  ?   ?   114.779   7.1237 0.000000 7.123691 
1 1 1  -11    6   29 o   74.336   14.117   67.681   23.178   0.0000   0.0000   67.681   23.178  ?   ?    74.336   14.117 0.000000 14.11741 
1 1 1  -11    6   30 o  173.931   7.4729  351.993   29.727   0.0000   0.0000  351.993   29.727  ?   ?   173.931   7.4729 0.000000 7.472915 
1 1 1  -11    6   31 o  116.192   7.0926  157.544   18.802   0.0000   0.0000  157.544   18.802  ?   ?   116.192   7.0926 0.000000 7.092568 
1 1 1  -11    6   32 o  198.370   7.7808  461.123   35.315   0.0000   0.0000  461.123   35.315  ?   ?   198.370   7.7808 0.000000 7.780775 
1 1 1  -11    6   33 o   35.745   14.187   10.194   17.333   0.0000   0.0000   10.194   17.333  ?   ?    35.745   14.187 0.000000 14.18657 
1 1 1  -11    6   34 o   93.234   14.333  111.206   29.655   0.0000   0.0000  111.206   29.655  ?   ?    93.234   14.333 0.000000 14.33288 
1 1 1  -11    6   35 o   37.242   14.606   13.116   18.177   0.0000   0.0000   13.116   18.177  ?   ?    37.242   14.606 0.000000 14.60565 
1 1 1  -11    6   36 o   85.028   14.895   95.795   27.976   0.0000   0.0000   95.795   27.976  ?   ?    85.028   14.895 0.000000 14.89495 
1 1 1  -11    6   37 o   69.074   15.933   66.177   24.715   0.0000   0.0000   66.177   24.715  ?   ?    69.074   15.933 0.000000 15.93307 
1 1 1  -11    6   38 o   34.177   9.5570   14.832   7.7784   0.0000   0.0000   14.832   7.7784  ?   ?    34.177   9.5570 0.000000 9.556966 
1 1 1  -11    7    1 f  334.494   13.455  1285.92  102.963   0.0000   0.0000  1285.92  102.963  ?   ?   334.494   13.455 0.000000 13.45486 
1 1 1  -11    7    2 f  396.814   10.667  1807.38   96.949  1823.74  137.449  1791.19  136.767  398.331   15.079  394.751   15.141 3.579834 21.36931 
1 1 1  -11    7    3 o  864.464   20.219  8587.05  400.692  8291.01  566.958  8882.48  566.371  847.791   29.215  877.735   28.184 -29.94373 40.59404 
1 1 1  -11    7    4 o  1455.27   33.189 24444.69  1107.21 24511.94  1566.12 24377.50  1565.55  1451.42   47.131  1447.37   47.246 4.042480 66.73523 
1 1 1  -11    7    5 o  362.776   10.148  1510.72   84.314  1598.14  119.320  1423.55  119.156  372.893   13.983  351.843   14.806 21.05008 20.36533 
1 1 1  -11    7    6 o  1525.18   34.798 26896.72  1216.67 26645.68  1720.56 27147.82  1720.72  1510.44   49.758  1524.88   49.288 -14.44568 70.03696 
1 1 1  -11    7    7 o  657.838   15.903  4970.29  239.832  4845.83  339.170  5094.75  339.178  648.458   22.852  665.011   22.280 -16.55365 31.91534 
1 1 1  -11    7    8 o  233.729   8.1109  627.296   43.393  646.951   61.562  607.889   61.174  237.167   11.356  229.857   11.647 7.309494 16.26722 
1 1 1  -11    7    9 o  141.184   7.1218  229.178   22.976  243.329   32.519  215.072   32.466  145.298   9.8206  136.505   10.455 8.793259 14.34370 
1 1 1  -11    7   10 o  159.550   7.2967  292.584   26.618  295.295   37.815  289.922   37.473  160.067   10.361  158.598   10.364 1.469025 14.65460 
1 1 1  -11    7   11 o  456.155   11.925  2391.80  124.590  2397.95  176.195  2385.64  176.197  456.096   16.881  454.915   16.925 1.180817 23.90418 
1 1 1  -11    7   12 o  698.045   16.815  5614.39  269.083  5774.73  380.418  5453.85  380.662  705.801   23.544  685.653   24.256 20.14801 33.80386 
1 1 1  -11    7   13 o  430.018   11.471  2127.23  112.979  2136.98  159.486  2117.42  160.067  430.232   16.199  428.230   16.335 2.002045 23.00556 
1 1 1  -11    7   14 o  169.611   7.4447  330.858   28.876  314.729   40.740  347.142   40.936  165.100   10.824  173.480   10.340 -8.379868 14.96911 
1 1 1  -11    7   15 o  263.536   8.6797  798.750   52.366  850.646   73.779  746.065   74.338  271.582   11.879  254.175   12.799 17.40630 17.46225 
1 1 1  -11    7   16 o  175.133   7.5653  352.921   30.302  366.623   42.626  338.923   43.084  178.198   10.481  171.240   11.034 6.957321 15.21822 
1 1 1  -11    7   17 o  719.115   25.029  6080.01  411.985   0.0000   0.0000  6080.01  411.985  ?   ?   719.115   25.029 0.000000 25.02915 
1 1 1  -11    7   18 o   87.668   10.294   89.704   20.294   0.0000   0.0000   89.704   20.294  ?   ?    87.668   10.294 0.000000 10.29389 
1 1 1  -11    7   19 o  257.734   12.443  769.159   73.302   0.0000   0.0000  769.159   73.302  ?   ?   257.734   12.443 0.000000 12.44314 
1 1 1  -11    7   20 o  358.713   14.824  1496.05  121.642   0.0000   0.0000  1496.05  121.642  ?   ?   358.713   14.824 0.000000 14.82429 
1 1 1  -11    7   21 o  233.003   12.056  629.733   64.179   0.0000   0.0000  629.733   64.179  ?   ?   233.003   12.056 0.000000 12.05615 
1 1 1  -11    7   22 o  147.690   6.7348  251.333   22.742   0.0000   0.0000  251.333   22.742  ?   ?   147.690   6.7348 0.000000 6.734811 
1 1 1  -11    7   23 o  106.590   6.5416  131.137   15.907   0.0000   0.0000  131.137   15.907  ?   ?   106.590   6.5416 0.000000 6.541573 
1 1 1  -11    7   24 o  364.560   9.8932  1537.15   82.604   0.0000   0.0000  1537.15   82.604  ?   ?   364.560   9.8932 0.000000 9.893183 
1 1 1  -11    7   25 o  188.933   7.5174  412.025   32.494   0.0000   0.0000  412.025   32.494  ?   ?   188.933   7.5174 0.000000 7.517378 
1 1 1  -11    7   26 o   27.064   8.6882   8.2518   6.1088   0.0000   0.0000   8.2518   6.1088  ?   ?    27.064   8.6882 0.000000 8.688230 
1 1 1  -11    7   27 o   96.868   8.5832  109.415   18.863   0.0000   0.0000  109.415   18.863  ?   ?    96.868   8.5832 0.000000 8.583244 
1 1 1  -11    7   28 o  161.901   7.1888  303.540   26.615   0.0000   0.0000  303.540   26.615  ?   ?   161.901   7.1888 0.000000 7.188786 
1 1 1  -11    7   29 o   75.338   7.3881   66.386   12.596   0.0000   0.0000   66.386   12.596  ?   ?    75.338   7.3881 0.000000 7.388129 
1 1 1  -11    7   30 o   55.649   8.0405   36.771   9.9605   0.0000   0.0000   36.771   9.9605  ?   ?    55.649   8.0405 0.000000 8.040541 
1 1 1  -11    7   31 o  142.912   7.2153  238.351   23.562   0.0000   0.0000  238.351   23.562  ?   ?   142.912   7.2153 0.000000 7.215328 
1 1 1  -11    7   32 o   63.986   7.7514   48.584   11.138   0.0000   0.0000   48.584   11.138  ?   ?    63.986   7.7514 0.000000 7.751398 
1 1 1  -11    7   33 o  110.977   13.160  153.066   32.829   0.0000   0.0000  153.066   32.829  ?   ?   110.977   13.160 0.000000 13.16013 
1 1 1  -11    7   34 o   76.530   7.2980   69.473   12.649   0.0000   0.0000   69.473   12.649  ?   ?    76.530   7.2980 0.000000 7.297984 
1 1 1  -11    7   35 o  108.500   7.2100  139.467   17.832   0.0000   0.0000  139.467   17.832  ?   ?   108.500   7.2100 0.000000 7.210005 
1 1 1  -11    7   36 o   76.736   7.6120   70.514   13.214   0.0000   0.0000   70.514   13.214  ?   ?    76.736   7.6120 0.000000 7.611986 
1 1 1  -11    7   37 o   30.156   12.951   2.6901   16.091   0.0000   0.0000   2.6901   16.091  ?   ?    30.156   12.951 0.000000 12.95080 
1 1 1  -11    7   38 o   35.590   14.350   12.011   18.022   0.0000   0.0000   12.011   18.022  ?   ?    35.590   14.350 0.000000 14.34958 
1 1 1  -11    8    1 o  520.678   13.037  3112.56  155.492  3174.67  220.564  3051.20  219.240  525.434   18.339  515.078   18.598 10.35559 26.11913 
1 1 1  -11    8    2 o  732.743   17.383  6165.56  291.989  6208.49  413.446  6122.84  412.427  734.205   24.599  729.102   24.711 5.103516 34.86734 
1 1 1  -11    8    3 o  228.932   7.8755  601.683   41.270  644.110   58.775  560.422   57.963  236.716   10.860  220.727   11.495 15.98933 15.81348 
1 1 1  -11    8    4 o  1395.09   31.826 22460.02  1017.86 22911.94  1440.05 22008.84  1438.88  1403.73   44.808  1375.36   45.700 28.36414 64.00140 
1 1 1  -11    8    5 o  745.511   17.701  6384.85  302.525  6530.80  428.314  6239.55  427.359  752.762   24.854  735.681   25.378 17.08136 35.52140 
1 1 1  -11    8    6 o   94.140   6.7710  102.144   14.515  101.616   20.600  102.665   20.456   93.617   9.7408   94.118   9.6159 -0.5011139 13.68751 
1 1 1  -11    8    7 o  639.022   15.522  4690.46  227.386  4596.65  321.519  4784.33  321.625  631.514   22.244  644.361   21.805 -12.84766 31.14824 
1 1 1  -11    8    8 o  784.177   18.573  7072.62  333.883  6970.63  472.177  7174.60  472.187  776.677   26.559  788.063   26.173 -11.38568 37.28798 
1 1 1  -11    8    9 o  623.765   15.236  4471.83  217.874  4603.94  308.207  4339.87  308.034  631.744   21.312  613.219   21.947 18.52478 30.59239 
1 1 1  -11    8   10 f  192.299   7.6258  424.873   33.551  436.997   47.653  412.955   47.245  194.805   10.712  189.335   10.931 5.469925 15.30488 
1 1 1  -11    8   11 o  503.837   12.864  2919.89  148.466  2888.07  210.011  2951.67  209.914  500.182   18.346  505.707   18.136 -5.524689 25.79753 
1 1 1  -11    8   12 o  263.809   8.6171  799.787   52.044  793.073   73.706  806.462   73.496  262.346   12.290  264.572   12.150 -2.225494 17.28183 
1 1 1  -11    8   13 o  343.325   9.9112  1355.43   77.925  1353.46  110.197  1357.41  110.207  342.519   14.064  343.022   14.045 -0.5030823 19.87582 
1 1 1  -11    8   14 f  530.950   13.459  3249.92  163.691  3354.12  231.326  3145.42  231.661  537.946   18.787  520.716   19.441 17.23035 27.03506 
1 1 1  -11    8   15 o  227.687   8.1584  596.267   42.515  575.875   60.011  616.815   60.239  223.337   11.763  231.210   11.400 -7.872467 16.38071 
1 1 1  -11    8   16 o  261.494   8.6705  786.806   51.904  790.156   73.146  783.409   73.664  261.554   12.233  260.409   12.375 1.144684 17.40088 
1 1 1  -11    8   17 o  204.615   7.9259  481.849   37.108  497.477   52.077  465.729   52.889  207.529   10.985  200.697   11.544 6.832306 15.93572 
1 1 1  -11    8   18 o  551.269   20.029  3553.27  252.703   0.0000   0.0000  3553.27  252.703  ?   ?   551.269   20.029 0.000000 20.02948 
1 1 1  -11    8   19 o  384.354   15.457  1717.54  135.920   0.0000   0.0000  1717.54  135.920  ?   ?   384.354   15.457 0.000000 15.45749 
1 1 1  -11    8   20 f  191.469   11.305  424.866   49.401   0.0000   0.0000  424.866   49.401  ?   ?   191.469   11.305 0.000000 11.30523 
1 1 1  -11    8   22 o   79.640   10.750   74.592   19.126   0.0000   0.0000   74.592   19.126  ?   ?    79.640   10.750 0.000000 10.75030 
1 1 1  -11    8   23 o   58.605   6.5436   39.986   8.6414   0.0000   0.0000   39.986   8.6414  ?   ?    58.605   6.5436 0.000000 6.543624 
1 1 1  -11    8   24 o  282.059   8.9109  919.177   57.546   0.0000   0.0000  919.177   57.546  ?   ?   282.059   8.9109 0.000000 8.910889 
1 1 1  -11    8   25 o  129.774   8.5948  195.277   25.425   0.0000   0.0000  195.277   25.425  ?   ?   129.774   8.5948 0.000000 8.594787 
1 1 1  -11    8   26 o  191.796   7.5213  425.057   33.006   0.0000   0.0000  425.057   33.006  ?   ?   191.796   7.5213 0.000000 7.521347 
1 1 1  -11    8   27 o   27.150   10.043   6.7216   8.2817   0.0000   0.0000   6.7216   8.2817  ?   ?    27.150   10.043 0.000000 10.04347 
1 1 1  -11    8   30 o   50.686   8.0655   30.647   9.0581   0.0000   0.0000   30.647   9.0581  ?   ?    50.686   8.0655 0.000000 8.065544 
1 1 1  -11    8   31 o   66.173   7.5458   51.709   11.243   0.0000   0.0000   51.709   11.243  ?   ?    66.173   7.5458 0.000000 7.545769 
1 1 1  -11    8   32 o  100.895   6.9029  119.260   15.870   0.0000   0.0000  119.260   15.870  ?   ?   100.895   6.9029 0.000000 6.902905 
1 1 1  -11    8   33 o   62.732   7.5718   46.854   10.669   0.0000   0.0000   46.854   10.669  ?   ?    62.732   7.5718 0.000000 7.571757 
1 1 1  -11    8   34 o   30.414   9.0698   11.231   6.7998   0.0000   0.0000   11.231   6.7998  ?   ?    30.414   9.0698 0.000000 9.069839 
1 1 1  -11    8   35 f   38.994   9.2466   18.960   8.1395   0.0000   0.0000   18.960   8.1395  ?   ?    38.994   9.2466 0.000000 9.246620 
1 1 1  -11    8   36 o   52.509   8.3807   33.705   9.7493   0.0000   0.0000   33.705   9.7493  ?   ?    52.509   8.3807 0.000000 8.380728 
1 1 1  -11    8   37 o   59.353   7.8694   42.850   10.444   0.0000   0.0000   42.850   10.444  ?   ?    59.353   7.8694 0.000000 7.869391 
1 1 1  -11    9    1 o  1526.49   34.811 26909.25  1218.17 26054.82  1723.64 27761.91  1721.85  1495.19   50.358  1544.27   48.699 -49.07751 70.05354 
1 1 1  -11    9    2 o  1193.60   27.361 16408.65  748.669 16335.08  1059.47 16482.04  1058.09  1187.38   38.975  1192.79   38.747 -5.409180 54.95784 
1 1 1  -11    9    3 o  321.707   9.3313  1187.98   68.745  1181.57   97.687  1194.27   96.760  320.599   13.321  322.335   13.122 -1.735382 18.69824 
1 1 1  -11    9    4 o  693.511   16.598  5523.74  263.889  5390.15  373.762  5656.52  372.632  683.943   23.875  700.755   23.228 -16.81281 33.31008 
1 1 1  -11    9    5 o  305.966   9.1346  1074.69   63.999  1043.70   91.050  1104.96   89.977  301.261   13.216  310.030   12.687 -8.769196 18.31968 
1 1 1  -11    9    6 o  547.063   13.623  3435.91  170.849  3541.93  242.268  3331.02  240.971  554.688   19.081  537.837   19.577 16.85040 27.33721 
1 1 1  -11    9    7 o  997.462   23.146 11463.47  529.274 11526.17  748.892 11400.90  748.123  997.064   32.809  991.574   32.957 5.489685 46.50372 
1 1 1  -11    9    8 o  286.863   8.9093  944.986   58.518  975.906   82.971  914.382   82.546  291.270   12.455  281.892   12.807 9.377686 17.86449 
1 1 1  -11    9    9 o  331.790   9.6842  1264.48   73.580  1264.34  104.177  1264.62  103.940  331.418   13.742  331.458   13.709 -0.4013062E-01 19.41032 
1 1 1  -11    9   10 o  131.659   7.0876  199.424   21.313  196.427   30.338  202.346   29.948  130.398   10.231  132.388   9.9404 -1.989990 14.26468 
1 1 1  -11    9   11 o  635.714   15.531  4654.00  226.333  4733.90  320.038  4574.06  320.129  639.320   21.869  628.304   22.261 11.01611 31.20559 
1 1 1  -11    9   12 o  877.575   20.703  8914.30  416.509  9163.65  589.071  8665.02  588.993  885.140   29.070  860.189   29.914 24.95081 41.71252 
1 1 1  -11    9   13 o  382.847   10.627  1686.40   93.183  1755.60  131.859  1617.36  131.701  389.950   14.777  374.145   15.388 15.80493 21.33419 
1 1 1  -11    9   14 o  358.138   10.205  1476.05   83.701  1512.74  118.452  1439.45  118.289  361.876   14.307  352.920   14.653 8.955261 20.47881 
1 1 1  -11    9   15 o  235.636   8.2796  638.731   44.656  621.530   63.171  655.913   63.134  231.986   11.918  238.381   11.588 -6.394470 16.62286 
1 1 1  -11    9   16 o  319.638   9.5944  1176.30   70.224  1194.78   99.293  1157.81   99.329  321.444   13.505  316.376   13.728 5.067474 19.25707 
1 1 1  -11    9   17 o  386.424   10.789  1721.56   95.479  1840.96  134.897  1601.69  135.158  398.607   14.788  371.447   15.909 27.16037 21.72083 
1 1 1  -11    9   18 o  387.493   10.826  1732.46   96.074  1814.76  135.341  1648.87  136.404  395.423   14.957  376.607   15.835 18.81598 21.78200 
1 1 1  -11    9   19 o   15.332   6.8587  -2.2158   4.9472   0.0000   0.0000  -2.2158   4.9472  ?   ?    15.332   6.8587 0.000000 6.858728 
1 1 1  -11    9   21 o  244.677   12.350  695.030   69.050   0.0000   0.0000  695.030   69.050  ?   ?   244.677   12.350 0.000000 12.35023 
1 1 1  -11    9   22 o  220.444   11.981  564.458   60.317   0.0000   0.0000  564.458   60.317  ?   ?   220.444   11.981 0.000000 11.98057 
1 1 1  -11    9   23 o  194.564   11.603  440.156   51.517   0.0000   0.0000  440.156   51.517  ?   ?   194.564   11.603 0.000000 11.60290 
1 1 1  -11    9   24 o   71.739   6.4966   59.698   10.568   0.0000   0.0000   59.698   10.568  ?   ?    71.739   6.4966 0.000000 6.496641 
1 1 1  -11    9   25 o  266.258   8.7381  819.819   53.264   0.0000   0.0000  819.819   53.264  ?   ?   266.258   8.7381 0.000000 8.738134 
1 1 1  -11    9   26 o  187.311   7.4210  405.503   31.803   0.0000   0.0000  405.503   31.803  ?   ?   187.311   7.4210 0.000000 7.420965 
1 1 1  -11    9   27 o  101.907   6.9436  120.442   16.124   0.0000   0.0000  120.442   16.124  ?   ?   101.907   6.9436 0.000000 6.943576 
1 1 1  -11    9   28 f  153.185   9.0238  273.973   31.548   0.0000   0.0000  273.973   31.548  ?   ?   153.185   9.0238 0.000000 9.023808 
1 1 1  -11    9   29 o  105.477   8.5950  130.508   20.603   0.0000   0.0000  130.508   20.603  ?   ?   105.477   8.5950 0.000000 8.594996 
1 1 1  -11    9   30 o   60.673   9.1459   44.063   12.326   0.0000   0.0000   44.063   12.326  ?   ?    60.673   9.1459 0.000000 9.145946 
1 1 1  -11    9   31 o   75.492   7.2999   67.054   12.476   0.0000   0.0000   67.054   12.476  ?   ?    75.492   7.2999 0.000000 7.299874 
1 1 1  -11    9   32 o   56.540   14.954   41.209   19.677   0.0000   0.0000   41.209   19.677  ?   ?    56.540   14.954 0.000000 14.95383 
1 1 1  -11    9   33 o   13.397   6.2838  -4.8959   4.8752   0.0000   0.0000  -4.8959   4.8752  ?   ?    13.397   6.2838 0.000000 6.283766 
1 1 1  -11    9   34 o   36.637   9.2174   16.673   7.7337   0.0000   0.0000   16.673   7.7337  ?   ?    36.637   9.2174 0.000000 9.217435 
1 1 1  -11    9   35 o   89.811   7.1680   95.726   14.636   0.0000   0.0000   95.726   14.636  ?   ?    89.811   7.1680 0.000000 7.168036 
1 1 1  -11    9   36 o   40.799   8.9422   20.767   8.1323   0.0000   0.0000   20.767   8.1323  ?   ?    40.799   8.9422 0.000000 8.942232 
1 1 1  -11   10    1 o  711.493   16.937  5813.38  276.251  5790.03  391.704  5836.48  389.660  708.969   24.136  711.843   23.912 -2.873840 33.97559 
1 1 1  -11   10    2 o  1332.93   30.465 20495.13  930.923 20338.44  1317.49 20651.36  1315.56  1322.78   43.506  1333.09   43.104 -10.31750 61.24383 
1 1 1  -11   10    3 o  1511.07   34.432 26398.34  1192.75 26823.55  1687.53 25973.86  1686.08  1516.02   48.619  1491.36   49.385 24.65149 69.30164 
1 1 1  -11   10    4 o  258.192   8.3192  765.319   49.177  761.599   70.006  768.943   69.095  257.350   11.898  258.605   11.685 -1.255249 16.67681 
1 1 1  -11   10    5 o  202.981   7.6144  473.161   35.369  507.946   50.607  439.947   49.451  210.146   10.539  195.497   11.079 14.64899 15.29099 
1 1 1  -11   10    6 o  219.899   7.8904  555.309   39.711  512.742   56.860  595.844   55.486  211.032   11.800  227.624   10.663 -16.59261 15.90422 
1 1 1  -11   10    7 o  782.932   18.545  7053.05  332.849  6929.55  471.599  7175.63  469.844  774.037   26.617  787.824   26.051 -13.78754 37.24397 
1 1 1  -11   10    8 o  526.408   13.254  3185.59  159.816  3330.73  226.585  3041.91  225.446  537.549   18.414  513.562   19.183 23.98706 26.59083 
1 1 1  -11   10    9 o  276.061   8.7665  875.473   55.409  849.559   78.686  900.963   78.038  271.609   12.672  279.770   12.197 -8.160370 17.58836 
1 1 1  -11   10   10 o  341.960   9.8716  1343.92   77.305  1415.42  109.681  1273.32  108.974  350.529   13.675  332.355   14.337 18.17337 19.81299 
1 1 1  -11   10   11 o  564.849   14.099  3673.05  182.563  3578.61  258.215  3767.43  258.151  555.887   20.297  570.532   19.767 -14.64471 28.33211 
1 1 1  -11   10   12 o  465.985   12.188  2500.04  130.082  2722.76  183.975  2277.39  183.951  485.412   16.557  443.526   18.130 41.88568 24.55284 
1 1 1  -11   10   13 o  111.926   7.0641  144.371   18.033  140.821   25.815  147.754   25.201  110.190   10.340  112.954   9.8301 -2.764259 14.26724 
1 1 1  -11   10   14 o  625.942   15.414  4526.31  221.182  4528.10  312.872  4524.52  312.724  623.210   21.934  622.964   21.932 0.2462158 31.01764 
1 1 1  -11   10   15 o  303.057   9.3151  1057.09   64.639  1034.14   91.463  1079.99   91.363  299.090   13.373  305.719   13.066 -6.628296 18.69699 
1 1 1  -11   10   16 o  452.620   12.007  2363.74  124.475  2280.36  176.115  2446.96  175.954  442.967   17.377  459.109   16.746 -16.14145 24.13262 
1 1 1  -11   10   17 o  182.902   10.983  386.977   45.841  386.977   45.841   0.0000   0.0000  182.902   10.983  ?   ?  0.000000 10.98344 
1 1 1  -11   10   18 o  129.417   7.2870  193.119   21.532  183.626   30.346  202.745   30.556  125.757   10.626  132.255   10.156 -6.497482 14.69863 
1 1 1  -11   10   19 o  126.211   10.303  184.921   29.551  184.921   29.551   0.0000   0.0000  126.211   10.303  ?   ?  0.000000 10.30297 
1 1 1  -11   10   20 f   48.431   11.036   28.166   11.979   0.0000   0.0000   28.166   11.979  ?   ?    48.431   11.036 0.000000 11.03623 
1 1 1  -11   10   21 o   40.916   7.5087   19.867   6.7835   0.0000   0.0000   19.867   6.7835  ?   ?    40.916   7.5087 0.000000 7.508708 
1 1 1  -11   10   22 o  306.938   13.734  1097.48   96.394   0.0000   0.0000  1097.48   96.394  ?   ?   306.938   13.734 0.000000 13.73419 
1 1 1  -11   10   23 o  134.398   10.847  210.425   33.134   0.0000   0.0000  210.425   33.134  ?   ?   134.398   10.847 0.000000 10.84651 
1 1 1  -11   10   24 o  408.211   16.470  1962.09  153.814   0.0000   0.0000  1962.09  153.814  ?   ?   408.211   16.470 0.000000 16.47046 
1 1 1  -11   10   25 o  249.032   8.2448  716.981   47.004   0.0000   0.0000  716.981   47.004  ?   ?   249.032   8.2448 0.000000 8.244801 
1 1 1  -11   10   26 o   61.017   7.4813   43.619   10.246   0.0000   0.0000   43.619   10.246  ?   ?    61.017   7.4813 0.000000 7.481259 
1 1 1  -11   10   27 o  156.129   7.0800  282.259   25.274   0.0000   0.0000  282.259   25.274  ?   ?   156.129   7.0800 0.000000 7.079977 
1 1 1  -11   10   28 o   65.035   7.5008   49.662   10.978   0.0000   0.0000   49.662   10.978  ?   ?    65.035   7.5008 0.000000 7.500829 
1 1 1  -11   10   29 o   46.940   8.5781   26.472   8.8907   0.0000   0.0000   26.472   8.8907  ?   ?    46.940   8.5781 0.000000 8.578128 
1 1 1  -11   10   30 o  240.654   10.855  688.088   59.730   0.0000   0.0000  688.088   59.730  ?   ?   240.654   10.855 0.000000 10.85472 
1 1 1  -11   10   31 o   72.611   8.6627   62.799   14.136   0.0000   0.0000   62.799   14.136  ?   ?    72.611   8.6627 0.000000 8.662701 
1 1 1  -11   10   32 o   77.840   8.5786   72.312   15.054   0.0000   0.0000   72.312   15.054  ?   ?    77.840   8.5786 0.000000 8.578606 
1 1 1  -11   10   33 o  109.020   7.1166  140.060   17.689   0.0000   0.0000  140.060   17.689  ?   ?   109.020   7.1166 0.000000 7.116617 
1 1 1  -11   10   34 o   37.086   9.2195   17.104   7.8046   0.0000   0.0000   17.104   7.8046  ?   ?    37.086   9.2195 0.000000 9.219535 
1 1 1  -11   10   35 o   41.129   9.1948   21.074   8.4515   0.0000   0.0000   21.074   8.4515  ?   ?    41.129   9.1948 0.000000 9.194802 
1 1 1  -11   10   36 o   24.110   11.033  -6.9171   13.698   0.0000   0.0000  -6.9171   13.698  ?   ?    24.110   11.033 0.000000 11.03315 
1 1 1  -11   11    1 o  820.554   19.201  7737.91  361.189  7959.03  511.910  7518.70  509.694  830.717   26.916  807.260   27.583 23.45673 38.53942 
1 1 1  -11   11    2 o  218.398   7.7094  547.647   38.538  530.953   55.324  563.382   53.713  214.827   11.273  221.352   10.616 -6.525009 15.48501 
1 1 1  -11   11    3 o  483.693   12.325  2686.75  136.556  2700.93  194.066  2672.85  192.186  484.507   17.501  481.986   17.422 2.520630 24.69454 
1 1 1  -11   11    4 o  197.918   7.5075  449.865   34.001  447.685   48.811  451.921   47.390  197.229   10.837  198.190   10.468 -0.9604492 15.06710 
1 1 1  -11   11    5 o  342.822   9.7285  1349.46   76.379  1372.25  108.688  1327.23  107.358  345.410   13.754  339.683   13.816 5.727386 19.49440 
1 1 1  -11   11    6 o  383.297   10.491  1687.34   92.094  1679.84  131.065  1694.64  129.430  382.049   14.994  383.757   14.740 -1.708038 21.02555 
1 1 1  -11   11    7 o  736.057   17.523  6235.12  295.670  6373.06  419.250  6098.63  417.041  742.289   24.672  725.999   25.096 16.28937 35.19226 
1 1 1  -11   11    8 o  642.855   15.592  4754.88  229.777  4902.90  325.959  4608.67  323.958  651.238   21.865  631.233   22.423 20.00537 31.31841 
1 1 1  -11   11    9 o  763.841   18.163  6728.19  318.052  6859.32  450.644  6598.04  448.947  768.556   25.613  753.601   26.026 14.95459 36.51565 
1 1 1  -11   11   10 o  133.286   7.0703  204.416   21.526  209.269   30.860  199.817   30.041  134.600   10.074  131.511   10.041 3.088577 14.22324 
1 1 1  -11   11   11 o  357.768   10.158  1472.06   83.226  1534.64  118.238  1410.60  117.168  364.731   14.168  349.578   14.653 15.15308 20.38256 
1 1 1  -11   11   12 f  308.562   9.3450  1095.00   66.027  1174.60   93.743  1016.63   93.014  319.124   12.840  296.721   13.711 22.40314 18.78467 
1 1 1  -11   11   13 o  378.927   10.594  1652.97   91.939  1678.93  130.190  1627.14  129.855  381.084   14.931  375.108   15.132 5.975983 21.25841 
1 1 1  -11   11   14 f  349.665   10.104  1407.69   80.906  1427.03  114.552  1388.45  114.284  351.292   14.254  346.467   14.420 4.825226 20.27622 
1 1 1  -11   11   15 o   68.821   7.2674   55.003   11.293   53.814   16.427   56.069   15.549   67.503   10.994   69.079   10.119 -1.576546 14.94164 
1 1 1  -11   11   16 o  188.363   7.7569  408.456   33.424  430.769   47.444  386.471   47.094  193.070   10.762  182.763   11.295 10.30695 15.60150 
1 1 1  -11   11   17 o  358.509   10.326  1482.31   84.775  1494.87  120.035  1469.81  119.744  358.927   14.619  355.874   14.709 3.053741 20.73833 
1 1 1  -11   11   18 o   89.767   10.497   94.176   21.193   94.176   21.193   0.0000   0.0000   89.767   10.497  ?   ?  0.000000 10.49666 
1 1 1  -11   11   19 o  111.544   7.2733  143.679   18.497  152.469   26.318  135.099   26.002  114.535   10.128  107.673   10.675 6.862434 14.71451 
1 1 1  -11   11   20 o  240.697   12.134  672.234   66.736   0.0000   0.0000  672.234   66.736  ?   ?   240.697   12.134 0.000000 12.13366 
1 1 1  -11   11   21 o  225.311   7.8541  585.153   40.505   0.0000   0.0000  585.153   40.505  ?   ?   225.311   7.8541 0.000000 7.854085 
1 1 1  -11   11   22 o  103.429   6.5529  123.524   15.457   0.0000   0.0000  123.524   15.457  ?   ?   103.429   6.5529 0.000000 6.552877 
1 1 1  -11   11   23 o  360.790   15.089  1524.98  124.527   0.0000   0.0000  1524.98  124.527  ?   ?   360.790   15.089 0.000000 15.08932 
1 1 1  -11   11   24 o  113.361   11.674  150.803   29.905   0.0000   0.0000  150.803   29.905  ?   ?   113.361   11.674 0.000000 11.67411 
1 1 1  -11   11   25 o   29.898   12.372   3.0101   13.832   0.0000   0.0000   3.0101   13.832  ?   ?    29.898   12.372 0.000000 12.37212 
1 1 1  -11   11   26 o  194.424   12.125  444.080   53.775   0.0000   0.0000  444.080   53.775  ?   ?   194.424   12.125 0.000000 12.12547 
1 1 1  -11   11   27 o   64.684   7.3714   49.030   10.736   0.0000   0.0000   49.030   10.736  ?   ?    64.684   7.3714 0.000000 7.371418 
1 1 1  -11   11   28 o  167.232   7.2556  324.859   27.750   0.0000   0.0000  324.859   27.750  ?   ?   167.232   7.2556 0.000000 7.255584 
1 1 1  -11   11   29 o  124.116   6.8993  179.315   19.553   0.0000   0.0000  179.315   19.553  ?   ?   124.116   6.8993 0.000000 6.899273 
1 1 1  -11   11   30 o   56.037   7.6880   37.297   9.6161   0.0000   0.0000   37.297   9.6161  ?   ?    56.037   7.6880 0.000000 7.687955 
1 1 1  -11   11   31 o   76.790   7.1885   69.422   12.507   0.0000   0.0000   69.422   12.507  ?   ?    76.790   7.1885 0.000000 7.188549 
1 1 1  -11   11   32 o  100.058   8.5565  119.128   19.438   0.0000   0.0000  119.128   19.438  ?   ?   100.058   8.5565 0.000000 8.556479 
1 1 1  -11   11   34 o   25.569   9.3910   6.5244   7.2188   0.0000   0.0000   6.5244   7.2188  ?   ?    25.569   9.3910 0.000000 9.390998 
1 1 1  -11   11   35 f   56.282   7.8683   38.305   9.8749   0.0000   0.0000   38.305   9.8749  ?   ?    56.282   7.8683 0.000000 7.868345 
1 1 1  -11   12    1 o  423.197   11.119  2056.27  107.775  2016.31  153.414  2095.22  151.440  418.682   16.013  426.854   15.502 -8.171417 22.28758 
1 1 1  -11   12    2 o  928.807   21.544  9927.71  458.732 10180.49  650.062  9676.96  647.435  938.272   30.262  914.570   30.925 23.70154 43.26795 
1 1 1  -11   12    3 o  416.809   11.021  1994.97  105.219  2063.76  150.007  1928.34  147.625  423.569   15.475  409.390   15.759 14.17856 22.08662 
1 1 1  -11   12    4 f  443.221   11.514  2256.29  116.891  2438.45  166.380  2078.74  164.259  460.376   15.788  424.901   16.897 35.47507 23.12522 
1 1 1  -11   12    5 o  1058.30   24.400 12926.63  591.968 13637.83  838.117 12218.63  836.225  1083.09   33.797  1024.31   35.666 58.78113 49.13524 
1 1 1  -11   12    6 o  142.028   10.191  232.725   32.961  232.725   32.961   0.0000   0.0000  142.028   10.191  ?   ?  0.000000 10.19120 
1 1 1  -11   12    7 o  292.184   8.9386  980.698   59.802  997.023   85.521  965.078   83.655  294.282   12.707  289.528   12.634 4.754486 17.91887 
1 1 1  -11   12    8 o  544.725   13.640  3414.86  170.194  3420.03  241.842  3409.80  239.556  544.016   19.423  543.236   19.267 0.7800903 27.35805 
1 1 1  -11   12    9 o  580.889   14.382  3884.66  191.520  3797.75  271.907  3970.22  269.804  572.641   20.747  585.693   20.125 -13.05170 28.90391 
1 1 1  -11   12   10 o  486.712   12.529  2727.40  139.676  2700.93  198.497  2753.37  196.581  483.213   17.950  487.972   17.602 -4.759155 25.14037 
1 1 1  -11   12   11 o  293.569   9.0450  991.001   60.800  1048.51   86.933  935.943   85.065  301.530   12.604  284.790   13.064 16.74048 18.15321 
1 1 1  -11   12   12 o  338.963   9.8340  1322.02   76.335  1335.60  108.763  1308.84  107.163  340.041   13.982  336.623   13.917 3.417419 19.72770 
1 1 1  -11   12   13 o  431.710   11.540  2147.62  114.104  2229.78  162.069  2066.86  160.676  438.795   16.139  422.304   16.629 16.49103 23.17347 
1 1 1  -11   12   14 o  277.594   8.9112  886.835   56.634  915.741   80.601  858.646   79.595  281.539   12.520  272.559   12.774 8.980225 17.88638 
1 1 1  -11   12   15 o  162.230   7.4700  303.017   27.707  288.119   39.522  317.414   38.852  157.764   10.997  165.725   10.277 -7.961121 15.05145 
1 1 1  -11   12   16 o  270.837   8.8815  844.873   55.069  880.547   78.148  809.684   77.614  275.879   12.388  264.430   12.842 11.44937 17.84330 
1 1 1  -11   12   17 o  473.313   17.830  2615.03  193.122  2615.03  193.122   0.0000   0.0000  473.313   17.830  ?   ?  0.000000 17.83036 
1 1 1  -11   12   18 o  343.130   10.117  1358.85   79.497  1434.46  112.699  1283.97  112.153  351.461   14.016  332.246   14.762 19.21451 20.35557 
1 1 1  -11   12   19 o  127.076   10.398  187.598   30.026   0.0000   0.0000  187.598   30.026  ?   ?   127.076   10.398 0.000000 10.39797 
1 1 1  -11   12   20 o  279.813   9.1029  903.481   58.313  901.472   82.341  905.502   82.594  278.557   12.930  279.177   12.941 -0.6200867 18.29312 
1 1 1  -11   12   21 o  302.891   7.4254  1055.95   51.559  1102.65   91.519  1034.23   62.405  307.945   12.993  299.314   9.1054 8.630615 15.86604 
1 1 1  -11   12   22 o  128.051   6.7114  189.172   19.633   0.0000   0.0000  189.172   19.633  ?   ?   128.051   6.7114 0.000000 6.711379 
1 1 1  -11   12   23 o   61.112   7.3564   43.634   10.099   0.0000   0.0000   43.634   10.099  ?   ?    61.112   7.3564 0.000000 7.356384 
1 1 1  -11   12   24 o  147.898   7.1444  252.698   24.151   0.0000   0.0000  252.698   24.151  ?   ?   147.898   7.1444 0.000000 7.144367 
1 1 1  -11   12   25 o  186.071   11.628  405.284   49.353   0.0000   0.0000  405.284   49.353  ?   ?   186.071   11.628 0.000000 11.62822 
1 1 1  -11   12   26 o  183.189   11.799  394.698   49.285   0.0000   0.0000  394.698   49.285  ?   ?   183.189   11.799 0.000000 11.79854 
1 1 1  -11   12   27 o  133.519   11.664  211.290   35.344   0.0000   0.0000  211.290   35.344  ?   ?   133.519   11.664 0.000000 11.66425 
1 1 1  -11   12   28 o  246.449   13.194  726.499   74.269   0.0000   0.0000  726.499   74.269  ?   ?   246.449   13.194 0.000000 13.19378 
1 1 1  -11   12   29 f  157.863   7.1193  290.296   25.698   0.0000   0.0000  290.296   25.698  ?   ?   157.863   7.1193 0.000000 7.119306 
1 1 1  -11   12   30 o  124.955   6.8551  182.264   19.561   0.0000   0.0000  182.264   19.561  ?   ?   124.955   6.8551 0.000000 6.855070 
1 1 1  -11   12   31 o   96.027   12.677  113.803   27.226   0.0000   0.0000  113.803   27.226  ?   ?    96.027   12.677 0.000000 12.67695 
1 1 1  -11   12   32 o   89.986   8.5082   96.602   17.343   0.0000   0.0000   96.602   17.343  ?   ?    89.986   8.5082 0.000000 8.508190 
1 1 1  -11   12   33 o   63.731   7.4556   48.465   10.687   0.0000   0.0000   48.465   10.687  ?   ?    63.731   7.4556 0.000000 7.455633 
1 1 1  -11   12   34 o  131.227   8.9005  206.841   26.617   0.0000   0.0000  206.841   26.617  ?   ?   131.227   8.9005 0.000000 8.900468 
1 1 1  -11   13    1 o  663.210   15.876  5053.33  241.370  5152.00  342.466  4955.95  340.243  668.521   22.378  655.614   22.672 12.90662 31.85588 
1 1 1  -11   13    2 f  433.746   11.324  2160.67  112.502  2155.45  160.294  2165.73  157.934  432.782   16.185  433.843   15.907 -1.061279 22.69320 
1 1 1  -11   13    3 f  202.959   7.4936  473.089   34.806  515.913   50.285  433.703   48.224  211.776   10.389  194.089   10.882 17.68684 15.04521 
1 1 1  -11   13    4 o  744.018   17.657  6369.48  301.159  6387.45  427.257  6351.74  424.563  743.198   25.114  741.138   25.025 2.059814 35.45317 
1 1 1  -11   13    5 o  317.204   9.2668  1155.70   67.314  1170.09   96.230  1141.92   94.195  318.839   13.194  314.983   13.073 3.856018 18.57405 
1 1 1  -11   13    6 o  705.227   16.878  5727.23  272.866  5709.10  386.948  5745.17  384.842  702.028   24.079  704.309   23.870 -2.280457 33.90536 
1 1 1  -11   13    7 o  561.406   13.868  3625.62  178.483  3903.15  253.598  3353.22  251.245  581.266   19.057  538.407   20.393 42.85919 27.91126 
1 1 1  -11   13    8 o  161.578   7.2116  300.177   26.645  290.876   38.685  308.571   36.753  158.751   10.692  163.612   9.8445 -4.861359 14.53395 
1 1 1  -11   13    9 o  135.215   7.0263  210.381   21.705  210.073   31.532  210.658   29.922  134.818   10.280  135.065   9.7290 -0.2469482 14.15385 
1 1 1  -11   13   10 o  306.418   9.2286  1079.68   64.752  1105.53   92.654  1055.01   90.531  309.569   13.085  302.400   13.090 7.169464 18.50892 
1 1 1  -11   13   11 o  752.169   18.003  6549.16  310.421  6648.78  440.319  6450.73  437.695  753.738   25.520  742.270   25.761 11.46838 36.26157 
1 1 1  -11   13   12 o   44.589   8.3182   23.579   8.1900   12.077   12.037   33.493   11.176   34.635   12.200   53.178   9.5167 -18.54240 15.47297 
1 1 1  -11   13   13 o  327.570   9.6676  1235.26   72.518  1232.41  103.592  1238.01  101.550  326.444   13.874  327.250   13.566 -0.8059082 19.40422 
1 1 1  -11   13   14 o  204.361   7.8667  480.624   36.786  496.039   52.915  466.206   51.174  207.202   11.182  200.859   11.158 6.342377 15.79614 
1 1 1  -11   13   15 o  509.015   13.131  2995.58  153.091  2864.60  217.483  3124.22  215.537  495.339   19.189  517.806   18.186 -22.46692 26.43722 
1 1 1  -11   13   16 o  147.667   10.694  252.703   35.956  252.703   35.956   0.0000   0.0000  147.667   10.694  ?   ?  0.000000 10.69392 
1 1 1  -11   13   17 o  234.997   8.3806  636.310   45.076  701.312   64.401  573.885   63.112  246.180   11.443  222.445   12.426 23.73482 16.89175 
1 1 1  -11   13   18 o  212.544   8.1388  520.680   39.583  527.549   56.479  514.050   55.491  213.343   11.592  210.598   11.538 2.744354 16.35517 
1 1 1  -11   13   19 o   58.011   8.2012   39.503   10.603   47.920   16.279   33.301   13.973   63.403   11.628   52.630   11.866 10.77331 16.61349 
1 1 1  -11   13   20 o  185.548   7.8849  397.094   33.462  380.596   47.444  413.424   47.203  181.007   11.493  188.793   10.953 -7.786011 15.87672 
1 1 1  -11   13   21 o  197.513   8.0397  450.192   36.327  441.612   51.361  458.779   51.386  194.921   11.546  198.737   11.326 -3.816406 16.17344 
1 1 1  -11   13   22 o  151.095   7.2014  263.471   24.872   0.0000   0.0000  263.471   24.872  ?   ?   151.095   7.2014 0.000000 7.201448 
1 1 1  -11   13   23 o  122.169   6.8758  172.420   19.179   0.0000   0.0000  172.420   19.179  ?   ?   122.169   6.8758 0.000000 6.875816 
1 1 1  -11   13   24 o   57.295   7.3836   38.483   9.4729   0.0000   0.0000   38.483   9.4729  ?   ?    57.295   7.3836 0.000000 7.383611 
1 1 1  -11   13   25 o  141.434   6.8974  231.390   22.296   0.0000   0.0000  231.390   22.296  ?   ?   141.434   6.8974 0.000000 6.897359 
1 1 1  -11   13   26 o   44.629   8.2910   23.825   8.1704   0.0000   0.0000   23.825   8.1704  ?   ?    44.629   8.2910 0.000000 8.290998 
1 1 1  -11   13   27 o   71.391   12.178   61.797   19.215   0.0000   0.0000   61.797   19.215  ?   ?    71.391   12.178 0.000000 12.17762 
1 1 1  -11   13   28 o   37.686   12.456   16.321   12.509   0.0000   0.0000   16.321   12.509  ?   ?    37.686   12.456 0.000000 12.45595 
1 1 1  -11   13   29 o   68.469   12.136   57.566   18.351   0.0000   0.0000   57.566   18.351  ?   ?    68.469   12.136 0.000000 12.13554 
1 1 1  -11   13   30 o   72.587   12.188   64.970   19.563   0.0000   0.0000   64.970   19.563  ?   ?    72.587   12.188 0.000000 12.18806 
1 1 1  -11   13   31 o   81.681   12.055   82.431   21.896   0.0000   0.0000   82.431   21.896  ?   ?    81.681   12.055 0.000000 12.05549 
1 1 1  -11   13   32 o  103.129   6.8412  125.115   16.082   0.0000   0.0000  125.115   16.082  ?   ?   103.129   6.8412 0.000000 6.841197 
1 1 1  -11   13   33 o  118.783   6.8961  166.238   18.698   0.0000   0.0000  166.238   18.698  ?   ?   118.783   6.8961 0.000000 6.896062 
1 1 1  -11   14    1 o  112.961   8.9992  147.314   23.111   0.0000   0.0000  147.314   23.111  ?   ?   112.961   8.9992 0.000000 8.999226 
1 1 1  -11   14    2 f  106.253   9.0482  130.468   21.830   0.0000   0.0000  130.468   21.830  ?   ?   106.253   9.0482 0.000000 9.048174 
1 1 1  -11   14    3 o  641.441   15.413  4731.14  226.647  5024.69  322.089  4443.21  318.988  659.745   21.324  620.109   22.476 39.63654 30.98237 
1 1 1  -11   14    4 o  254.696   8.2328  745.097   48.006  776.321   69.148  716.045   66.700  259.721   11.643  249.408   11.699 10.31245 16.50526 
1 1 1  -11   14    5 o  952.583   22.198 10489.25  484.738 10548.90  686.953 10430.10  684.102  950.714   31.563  945.314   31.612 5.400269 44.67185 
1 1 1  -11   14    6 o  193.448   7.4449  430.038   32.954  448.157   47.625  413.394   45.646  197.238   10.572  189.413   10.554 7.825119 14.93801 
1 1 1  -11   14    7 o  267.990   8.4906  825.326   52.097  890.744   74.786  763.654   72.613  278.100   11.757  257.393   12.342 20.70694 17.04568 
1 1 1  -11   14    8 o  330.449   9.5959  1255.52   72.615  1209.55  103.946  1299.35  101.485  323.761   14.038  335.711   13.213 -11.94958 19.27817 
1 1 1  -11   14    9 o  572.002   14.158  3770.91  185.646  3930.27  264.107  3615.26  261.007  582.113   19.820  558.063   20.436 24.05042 28.46902 
1 1 1  -11   14   10 o  483.190   12.432  2690.50  137.591  2800.44  196.022  2583.74  193.175  491.713   17.417  472.149   17.880 19.56421 24.96080 
1 1 1  -11   14   11 o  209.406   7.8049  504.357   37.402  530.939   53.954  479.764   51.895  214.506   11.009  203.860   11.147 10.64549 15.66671 
1 1 1  -11   14   12 o  175.726   7.4650  355.309   30.004  336.653   43.433  372.340   41.497  170.628   11.165  179.614   10.119 -8.985672 15.06819 
1 1 1  -11   14   13 o  205.262   7.8352  484.825   36.801  479.106   53.097  490.112   51.052  203.598   11.422  206.013   10.848 -2.415054 15.75263 
1 1 1  -11   14   14 o  709.572   17.182  5848.45  279.495  6015.38  396.786  5684.05  393.763  714.577   24.257  694.186   24.783 20.39093 34.67873 
1 1 1  -11   14   15 o  323.561   13.915  1213.83  102.973  1213.83  102.973   0.0000   0.0000  323.561   13.915  ?   ?  0.000000 13.91497 
1 1 1  -11   14   16 o  124.424   7.2157  178.555   20.493  164.658   29.828  190.980   28.204  118.949   11.066  128.392   9.6532 -9.442970 14.68433 
1 1 1  -11   14   17 o  287.777   9.1618  954.995   60.365  899.839   86.485  1007.39   84.295  278.323   13.596  294.820   12.501 -16.49612 18.46924 
1 1 1  -11   14   18 o  268.422   12.493  835.952   76.667   0.0000   0.0000  835.952   76.667  ?   ?   268.422   12.493 0.000000 12.49342 
1 1 1  -11   14   19 o  106.544   7.4881  131.257   18.173  144.221   26.576  119.870   24.906  111.256   10.546  101.279   10.899 9.977707 15.16556 
1 1 1  -11   14   20 o   92.714   7.4602   99.577   15.722  121.073   23.178   81.256   21.398  101.901   10.053   83.004   11.559 18.89706 15.31856 
1 1 1  -11   14   21 o  218.101   8.3713  549.296   41.778  542.460   59.195  556.080   58.970  215.897   12.008  218.652   11.808 -2.755341 16.84107 
1 1 1  -11   14   22 o  248.507   8.3229  713.227   47.347   0.0000   0.0000  713.227   47.347  ?   ?   248.507   8.3229 0.000000 8.322862 
1 1 1  -11   14   23 o  210.903   7.8728  514.037   37.997   0.0000   0.0000  514.037   37.997  ?   ?   210.903   7.8728 0.000000 7.872811 
1 1 1  -11   14   24 f  205.997   7.6139  490.755   35.894   0.0000   0.0000  490.755   35.894  ?   ?   205.997   7.6139 0.000000 7.613876 
1 1 1  -11   14   25 o   52.689   7.7283   32.787   9.0574   0.0000   0.0000   32.787   9.0574  ?   ?    52.689   7.7283 0.000000 7.728254 
1 1 1  -11   14   26 o  101.322   6.8094  119.271   15.725   0.0000   0.0000  119.271   15.725  ?   ?   101.322   6.8094 0.000000 6.809391 
1 1 1  -11   14   27 f  111.108   6.7909  143.540   17.214   0.0000   0.0000  143.540   17.214  ?   ?   111.108   6.7909 0.000000 6.790920 
1 1 1  -11   14   28 o   22.614   8.0895   5.1163   5.3102   0.0000   0.0000   5.1163   5.3102  ?   ?    22.614   8.0895 0.000000 8.089480 
1 1 1  -11   14   29 o   30.276   8.3006   11.082   5.9322   0.0000   0.0000   11.082   5.9322  ?   ?    30.276   8.3006 0.000000 8.300633 
1 1 1  -11   14   30 o  101.691   11.635  125.937   26.637   0.0000   0.0000  125.937   26.637  ?   ?   101.691   11.635 0.000000 11.63528 
1 1 1  -11   14   31 o   75.104   12.275   70.312   20.405   0.0000   0.0000   70.312   20.405  ?   ?    75.104   12.275 0.000000 12.27535 
1 1 1  -11   15    1 o  565.019   19.566  3682.52  253.057   0.0000   0.0000  3682.52  253.057  ?   ?   565.019   19.566 0.000000 19.56646 
1 1 1  -11   15    2 o  771.479   25.836  6897.57  456.281   0.0000   0.0000  6897.57  456.281  ?   ?   771.479   25.836 0.000000 25.83579 
1 1 1  -11   15    3 o  252.492   11.331  733.763   65.419   0.0000   0.0000  733.763   65.419  ?   ?   252.492   11.331 0.000000 11.33091 
1 1 1  -11   15    4 o  466.572   11.975  2503.44  127.980  2551.23  182.689  2457.38  179.339  470.231   16.975  461.489   16.981 8.741760 24.01047 
1 1 1  -11   15    5 o  986.646   22.925 11278.70  518.527 11614.35  735.104 10946.31  731.524  995.536   32.253  965.899   33.086 29.63702 46.20492 
1 1 1  -11   15    6 o  369.140   10.158  1566.75   85.878  1648.48  122.844  1488.63  120.102  378.102   14.198  359.211   14.615 18.89066 20.37607 
1 1 1  -11   15    7 o   85.969   6.7638   85.334   13.223  106.594   19.714   67.949   17.827   95.909   9.0744   76.179   10.486 19.72989 13.86743 
1 1 1  -11   15    8 o  443.041   11.627  2259.91  117.991  2233.11  168.286  2285.82  165.478  439.358   16.739  444.634   16.262 -5.276245 23.33747 
1 1 1  -11   15    9 o  320.611   9.3845  1182.43   68.900  1291.64   99.013  1079.89   95.939  334.579   12.933  305.751   13.723 28.82858 18.85689 
1 1 1  -11   15   10 o  168.384   7.2721  326.177   28.005  355.747   40.883  300.034   38.440  175.569   10.202  161.156   10.461 14.41353 14.61209 
1 1 1  -11   15   11 o  171.032   7.3316  336.567   28.679  356.837   41.717  318.403   39.490  175.789   10.399  166.014   10.429 9.774841 14.72736 
1 1 1  -11   15   12 f  272.664   8.7233  855.627   54.456  895.613   78.430  818.405   75.670  278.417   12.319  266.101   12.439 12.31638 17.50643 
1 1 1  -11   15   13 o  407.500   11.083  1915.24  103.437  1953.04  147.955  1879.09  144.664  410.214   15.763  402.377   15.713 7.836823 22.25677 
1 1 1  -11   15   14 o  119.529   10.447  165.880   28.340  165.880   28.340   0.0000   0.0000  119.529   10.447  ?   ?  0.000000 10.44735 
1 1 1  -11   15   15 o  307.817   9.3824  1092.27   66.130  1152.10   95.086  1036.22   92.032  315.280   13.185  298.904   13.466 16.37613 18.84586 
1 1 1  -11   15   16 o  100.882   7.1827  117.595   16.503  108.417   24.187  125.588   22.572   96.272   11.166  103.960   9.5790 -7.687973 14.71199 
1 1 1  -11   15   17 o  257.073   12.104  766.178   71.132   0.0000   0.0000  766.178   71.132  ?   ?   257.073   12.104 0.000000 12.10404 
1 1 1  -11   15   18 o  122.046   7.2761  171.942   20.265  189.603   29.681  156.520   27.736  127.766   10.219  115.954   10.550 11.81200 14.68720 
1 1 1  -11   15   19 o  507.296   13.216  2989.62  153.561  2959.30  218.994  3018.96  215.388  501.101   19.099  506.503   18.581 -5.402435 26.64628 
1 1 1  -11   15   20 o  187.485   7.9307  405.691   34.009  445.500   49.402  369.829   46.889  195.869   11.047  178.296   11.534 17.57272 15.97048 
1 1 1  -11   15   21 o  129.368   7.5153  193.443   22.192  187.329   32.086  199.051   30.727  126.661   11.165  130.759   10.334 -4.098312 15.21340 
1 1 1  -11   15   22 o  194.337   6.3647  435.179   28.317  455.928   52.870  426.832   33.532  197.701   11.718  192.243   7.6239 5.458054 13.97977 
1 1 1  -11   15   23 o  166.034   7.1406  318.522   27.115   0.0000   0.0000  318.522   27.115  ?   ?   166.034   7.1406 0.000000 7.140592 
1 1 1  -11   15   24 o   75.157   6.9703   65.758   11.873   0.0000   0.0000   65.758   11.873  ?   ?    75.157   6.9703 0.000000 6.970313 
1 1 1  -11   15   25 o  166.856   9.3847  325.184   35.753   0.0000   0.0000  325.184   35.753  ?   ?   166.856   9.3847 0.000000 9.384747 
1 1 1  -11   15   26 o  174.446   7.2410  353.358   28.895   0.0000   0.0000  353.358   28.895  ?   ?   174.446   7.2410 0.000000 7.241036 
1 1 1  -11   15   27 o  157.075   7.0516  286.967   25.327   0.0000   0.0000  286.967   25.327  ?   ?   157.075   7.0516 0.000000 7.051570 
1 1 1  -11   15   28 o  154.238   6.9923  277.220   24.659   0.0000   0.0000  277.220   24.659  ?   ?   154.238   6.9923 0.000000 6.992329 
1 1 1  -11   15   29 o   83.455   12.318   85.504   22.858   0.0000   0.0000   85.504   22.858  ?   ?    83.455   12.318 0.000000 12.31757 
1 1 1  -11   15   30 o   91.223   6.5908   97.535   13.690   0.0000   0.0000   97.535   13.690  ?   ?    91.223   6.5908 0.000000 6.590839 
1 1 1  -11   15   31 o   49.397   7.3651   29.243   8.0857   0.0000   0.0000   29.243   8.0857  ?   ?    49.397   7.3651 0.000000 7.365074 
1 1 1  -11   15   32 o   53.538   12.851   36.847   15.571   0.0000   0.0000   36.847   15.571  ?   ?    53.538   12.851 0.000000 12.85056 
1 1 1  -11   16    1 o  204.012   7.3749  478.129   34.435  440.548   49.860  512.398   47.613  195.525   11.170  211.029   9.8694 -15.50302 14.90573 
1 1 1  -11   16    2 o  387.802   14.575  1732.95  129.347   0.0000   0.0000  1732.95  129.347  ?   ?   387.802   14.575 0.000000 14.57542 
1 1 1  -11   16    3 o  445.513   16.193  2290.01  165.107   0.0000   0.0000  2290.01  165.107  ?   ?   445.513   16.193 0.000000 16.19313 
1 1 1  -11   16    4 o  795.731   26.732  7379.83  486.940   0.0000   0.0000  7379.83  486.940  ?   ?   795.731   26.732 0.000000 26.73174 
1 1 1  -11   16    5 o  307.080   9.1045  1083.98   64.022  1029.82   92.292  1134.22   88.885  298.781   13.509  313.744   12.382 -14.96332 18.32567 
1 1 1  -11   16    6 o  326.749   9.4465  1227.67   70.685  1207.05  101.587  1247.02   98.417  323.417   13.733  328.839   13.081 -5.421967 18.96627 
1 1 1  -11   16    7 o  254.041   8.2495  741.968   47.980  794.718   69.291  693.378   66.502  262.557   11.540  245.170   11.868 17.38742 16.55340 
1 1 1  -11   16    8 o  384.845   10.477  1704.77   92.346  1799.23  132.185  1614.70  129.064  394.595   14.638  373.686   15.097 20.90839 21.02848 
1 1 1  -11   16    9 o  107.319   6.7834  132.750   16.603  132.158   24.549  133.249   22.541  106.711   10.157  107.267   9.2572 -0.5557327 13.74297 
1 1 1  -11   16   10 o   59.261   7.2090   40.923   9.5924   48.963   14.619   34.845   12.711   64.450   10.237   54.095   10.630 10.35537 14.75723 
1 1 1  -11   16   11 o  156.186   7.1837  280.778   25.652  275.082   37.584  285.746   35.099  154.196   10.699  157.288   9.7826 -3.091385 14.49687 
1 1 1  -11   16   12 o  135.542   7.0251  211.606   21.754  231.533   32.032  194.548   29.637  141.469   9.9403  129.603   10.054 11.86534 14.13814 
1 1 1  -11   16   13 o  519.195   19.107  3149.24  227.029  3149.24  227.029   0.0000   0.0000  519.195   19.107  ?   ?  0.000000 19.10699 
1 1 1  -11   16   14 o  181.434   7.5812  379.142   31.463  361.865   45.892  394.464   43.218  176.704   11.390  184.709   10.247 -8.005142 15.32058 
1 1 1  -11   16   15 o  220.798   8.0730  561.662   40.794  604.564   59.326  523.182   56.186  228.528   11.360  212.509   11.577 16.01852 16.21932 
1 1 1  -11   16   16 o  337.828   13.911  1326.14  107.507   0.0000   0.0000  1326.14  107.507  ?   ?   337.828   13.911 0.000000 13.91149 
1 1 1  -11   16   17 o  119.361   7.2217  164.459   19.668  152.095   29.023  174.959   26.746  114.179   11.234  122.809   9.5757 -8.630089 14.76098 
1 1 1  -11   16   18 o  416.354   11.393  2006.98  108.644  2058.76  155.666  1957.80  151.701  419.566   16.215  409.139   16.206 10.42725 22.92505 
1 1 1  -11   16   19 o  145.411   7.5354  244.095   25.033  221.431   36.574  264.072   34.337  137.768   11.691  150.868   9.9843 -13.09958 15.37391 
1 1 1  -11   16   20 o  262.922   8.9045  798.726   53.593  790.968   77.579  805.809   74.122  260.459   13.034  263.133   12.322 -2.673370 17.93672 
1 1 1  -11   16   21 o  304.239   9.5662  1071.55   66.637  1033.45   95.879  1107.15   92.679  297.050   14.120  307.909   13.160 -10.85846 19.30207 
1 1 1  -11   16   22 o  236.670   6.7548  645.915   36.611  647.185   67.550  645.387   43.564  235.173   12.575  236.274   8.0546 -1.101456 14.93381 
1 1 1  -11   16   23 o   37.643   12.031   16.256   11.723   0.0000   0.0000   16.256   11.723  ?   ?    37.643   12.031 0.000000 12.03094 
1 1 1  -11   16   24 o   91.847   6.5947   97.888   13.793   0.0000   0.0000   97.888   13.793  ?   ?    91.847   6.5947 0.000000 6.594722 
1 1 1  -11   16   25 o  149.739   6.9811  260.090   23.898   0.0000   0.0000  260.090   23.898  ?   ?   149.739   6.9811 0.000000 6.981103 
1 1 1  -11   16   26 o   79.724   6.6610   74.120   12.063   0.0000   0.0000   74.120   12.063  ?   ?    79.724   6.6610 0.000000 6.660969 
1 1 1  -11   16   27 o  118.548   6.5791  163.514   17.810   0.0000   0.0000  163.514   17.810  ?   ?   118.548   6.5791 0.000000 6.579129 
1 1 1  -11   16   28 o  102.062   6.5628  121.536   15.274   0.0000   0.0000  121.536   15.274  ?   ?   102.062   6.5628 0.000000 6.562832 
1 1 1  -11   16   29 f   36.990   8.1368   16.671   6.7119   0.0000   0.0000   16.671   6.7119  ?   ?    36.990   8.1368 0.000000 8.136827 
1 1 1  -11   16   30 o   73.897   6.8563   64.379   11.483   0.0000   0.0000   64.379   11.483  ?   ?    73.897   6.8563 0.000000 6.856325 
1 1 1  -11   16   31 o   46.047   9.6390   26.242   9.8481   0.0000   0.0000   26.242   9.8481  ?   ?    46.047   9.6390 0.000000 9.639030 
1 1 1  -11   17    1 o  437.343   11.257  2199.53  112.762  2284.21  161.308  2118.61  157.694  444.984   15.838  428.487   16.082 16.49728 22.57190 
1 1 1  -11   17    2 o  553.481   13.610  3525.76  172.689  3547.74  246.120  3504.44  242.360  553.702   19.420  550.357   19.239 3.345093 27.33635 
1 1 1  -11   17    3 o  194.832   10.029  437.292   44.645   0.0000   0.0000  437.292   44.645  ?   ?   194.832   10.029 0.000000 10.02948 
1 1 1  -11   17    4 o  417.557   15.413  2013.46  147.285   0.0000   0.0000  2013.46  147.285  ?   ?   417.557   15.413 0.000000 15.41312 
1 1 1  -11   17    5 o  265.757   11.605  814.114   70.531   0.0000   0.0000  814.114   70.531  ?   ?   265.757   11.605 0.000000 11.60508 
1 1 1  -11   17    6 o  314.133   12.796  1138.55   91.958   0.0000   0.0000  1138.55   91.958  ?   ?   314.133   12.796 0.000000 12.79633 
1 1 1  -11   17    7 o  482.721   12.280  2685.83  135.777  2839.50  194.106  2538.61  189.995  495.058   17.129  467.877   17.746 27.18109 24.66429 
1 1 1  -11   17    8 o  266.082   11.753  817.022   71.514   0.0000   0.0000  817.022   71.514  ?   ?   266.082   11.753 0.000000 11.75306 
1 1 1  -11   17    9 o  184.649   7.3994  392.241   31.258  396.037   45.720  388.909   42.832  185.159   10.818  183.557   10.219 1.602402 14.88181 
1 1 1  -11   17   10 o  319.845   9.4332  1177.87   69.091  1167.60   99.637  1187.39   95.890  317.654   13.715  320.476   13.080 -2.821320 18.95178 
1 1 1  -11   17   11 o  161.460   7.1991  300.105   26.580  328.492   39.148  275.829   36.203  168.591   10.177  154.419   10.286 14.17171 14.46912 
1 1 1  -11   17   12 o  413.116   11.098  1969.48  105.010  2090.73  150.656  1854.91  146.448  424.300   15.515  399.447   16.025 24.85269 22.30515 
1 1 1  -11   17   13 o  152.000   7.1851  266.149   24.966  301.864   36.761  235.574   34.013  161.547   9.9750  142.561   10.481 18.98563 14.46884 
1 1 1  -11   17   14 o  231.520   8.1643  617.523   43.264  667.912   63.144  572.936   59.397  240.206   11.500  222.394   11.691 17.81194 16.39966 
1 1 1  -11   17   15 o  333.894   13.719  1294.88  104.783   0.0000   0.0000  1294.88  104.783  ?   ?   333.894   13.719 0.000000 13.71857 
1 1 1  -11   17   16 o   71.284   7.3435   59.063   11.829   78.556   18.482   45.538   15.395   81.914   10.053   61.834   11.276 20.08037 15.10658 
1 1 1  -11   17   17 o  272.895   8.9075  859.304   55.650  876.178   80.868  844.124   76.701  274.579   12.883  269.623   12.443 4.955719 17.91081 
1 1 1  -11   17   18 o  288.656   9.2403  962.346   61.067  909.681   88.463  1010.29   84.404  279.315   13.859  294.845   12.516 -15.52914 18.67376 
1 1 1  -11   17   19 o  229.137   8.4216  606.250   44.162  556.627   64.322  650.502   60.741  218.459   12.901  236.701   11.226 -18.24187 17.10148 
1 1 1  -11   17   20 o  287.176   9.3569  954.075   61.517  824.165   89.202  1071.90   84.951  265.063   14.738  303.433   12.238 -38.37009 19.15649 
1 1 1  -11   17   21 o  240.425   8.6353  668.845   47.517  722.800   69.564  621.649   65.060  248.788   12.235  230.640   12.350 18.14775 17.38414 
1 1 1  -11   17   22 o   94.696   7.8736  104.312   16.938  108.933   26.339  101.054   22.118   95.818   12.272   92.641   10.605 3.177032 16.21983 
1 1 1  -11   17   23 o   49.604   8.0701   29.202   8.8617   0.0000   0.0000   29.202   8.8617  ?   ?    49.604   8.0701 0.000000 8.070100 
1 1 1  -11   17   24 o  229.631   7.8727  612.266   41.382   0.0000   0.0000  612.266   41.382  ?   ?   229.631   7.8727 0.000000 7.872741 
1 1 1  -11   17   25 o   57.836   7.0863   39.329   9.1992   0.0000   0.0000   39.329   9.1992  ?   ?    57.836   7.0863 0.000000 7.086256 
1 1 1  -11   17   26 o  118.396   6.5538  162.971   17.719   0.0000   0.0000  162.971   17.719  ?   ?   118.396   6.5538 0.000000 6.553804 
1 1 1  -11   17   27 o   38.216   7.8157   17.646   6.6160   0.0000   0.0000   17.646   6.6160  ?   ?    38.216   7.8157 0.000000 7.815711 
1 1 1  -11   17   28 o  156.657   6.8911  286.527   24.687   0.0000   0.0000  286.527   24.687  ?   ?   156.657   6.8911 0.000000 6.891102 
1 1 1  -11   17   29 o   33.958   8.1194   14.096   6.2350   0.0000   0.0000   14.096   6.2350  ?   ?    33.958   8.1194 0.000000 8.119378 
1 1 1  -11   17   30 o   30.707   8.2313   11.527   5.9120   0.0000   0.0000   11.527   5.9120  ?   ?    30.707   8.2313 0.000000 8.231264 
1 1 1  -11   18    1 o  886.283   20.719  9098.89  420.963  9122.18  597.577  9075.96  593.112  882.163   29.591  880.021   29.441 2.141907 41.74235 
1 1 1  -11   18    2 o  195.051   7.1687  437.252   32.000  492.761   46.873  388.799   43.793  206.838   9.9142  183.617   10.447 23.22122 14.40239 
1 1 1  -11   18    3 o   94.423   6.3540  102.771   13.674   88.886   20.429  114.041   18.405   87.317   10.411   99.322   8.1551 -12.00481 13.22441 
1 1 1  -11   18    4 o  395.468   14.777  1806.79  133.732   0.0000   0.0000  1806.79  133.732  ?   ?   395.468   14.777 0.000000 14.77715 
1 1 1  -11   18    5 o  474.282   17.021  2605.52  184.765   0.0000   0.0000  2605.52  184.765  ?   ?   474.282   17.021 0.000000 17.02111 
1 1 1  -11   18    6 o  298.054   12.329  1025.28   84.057   0.0000   0.0000  1025.28   84.057  ?   ?   298.054   12.329 0.000000 12.32877 
1 1 1  -11   18    7 o  212.779   10.500  522.283   51.059   0.0000   0.0000  522.283   51.059  ?   ?   212.779   10.500 0.000000 10.50000 
1 1 1  -11   18    8 o  242.727   8.0922  677.776   44.965  672.723   65.495  682.281   61.843  241.313   11.876  243.141   11.125 -1.827988 16.27241 
1 1 1  -11   18    9 o  445.529   11.588  2289.62  118.257  2430.25  169.553  2156.42  165.020  457.658   16.186  430.888   16.738 26.77072 23.28422 
1 1 1  -11   18   10 o  265.584   8.4755  811.990   51.536  863.269   74.993  766.103   70.941  273.267   12.000  257.388   12.056 15.87906 17.01071 
1 1 1  -11   18   11 o  209.144   7.7693  503.569   37.185  494.275   54.656  511.579   50.738  206.649   11.584  210.418   10.552 -3.768478 15.66940 
1 1 1  -11   18   12 o  310.875   13.601  1120.93   96.692  1120.93   96.692   0.0000   0.0000  310.875   13.601  ?   ?  0.000000 13.60051 
1 1 1  -11   18   13 o  243.463   8.2756  682.894   46.121  718.869   67.265  650.975   63.360  249.153   11.810  237.092   11.693 12.06020 16.61981 
1 1 1  -11   18   14 o  536.616   19.310  3380.87  237.160   0.0000   0.0000  3380.87  237.160  ?   ?   536.616   19.310 0.000000 19.31025 
1 1 1  -11   18   15 o  172.654   7.4703  343.560   29.498  368.348   43.668  322.757   40.004  178.281   10.734  166.881   10.510 11.39957 15.02299 
1 1 1  -11   18   16 o  141.695   9.8722  232.806   31.867   0.0000   0.0000  232.806   31.867  ?   ?   141.695   9.8722 0.000000 9.872222 
1 1 1  -11   18   17 o  249.606   8.6508  719.067   49.426  648.447   72.097  781.682   67.889  235.874   13.388  259.605   11.435 -23.73073 17.60730 
1 1 1  -11   18   18 o   81.664   10.076   78.230   18.464   0.0000   0.0000   78.230   18.464  ?   ?    81.664   10.076 0.000000 10.07616 
1 1 1  -11   18   19 o  268.695   9.0480  834.676   55.654  695.480   81.119  958.457   76.496  243.545   14.596  287.161   11.644 -43.61655 18.67201 
1 1 1  -11   18   20 o   68.861   8.6712   55.631   13.386   50.633   24.747   57.698   15.915   64.324   16.653   69.844   10.244 -5.519707 19.55140 
1 1 1  -11   18   21 o  133.919   7.6902  207.752   23.510  181.240   36.093  227.291   30.984  123.837   12.903  139.665   9.7383 -15.82841 16.16526 
1 1 1  -11   18   22 o  150.237   7.7739  261.739   26.683  269.597   40.340  255.627   35.578  151.389   11.715  147.745   10.574 3.644440 15.78144 
1 1 1  -11   18   23 o  195.621   10.193  448.045   45.553   0.0000   0.0000  448.045   45.553  ?   ?   195.621   10.193 0.000000 10.19295 
1 1 1  -11   18   24 o  128.778   6.7118  192.413   19.746   0.0000   0.0000  192.413   19.746  ?   ?   128.778   6.7118 0.000000 6.711823 
1 1 1  -11   18   25 o  104.571   6.5239  127.152   15.561   0.0000   0.0000  127.152   15.561  ?   ?   104.571   6.5239 0.000000 6.523904 
1 1 1  -11   18   26 o   57.714   6.9372   39.242   8.9946   0.0000   0.0000   39.242   8.9946  ?   ?    57.714   6.9372 0.000000 6.937193 
1 1 1  -11   18   27 o  137.105   10.691  224.805   33.338   0.0000   0.0000  224.805   33.338  ?   ?   137.105   10.691 0.000000 10.69134 
1 1 1  -11   18   28 o   90.869   10.674   99.934   21.811   0.0000   0.0000   99.934   21.811  ?   ?    90.869   10.674 0.000000 10.67353 
1 1 1  -11   18   29 o   46.410   7.1335   25.778   7.3470   0.0000   0.0000   25.778   7.3470  ?   ?    46.410   7.1335 0.000000 7.133523 
1 1 1  -11   19    1 f  450.595   16.644  2348.99  171.634  2348.99  171.634   0.0000   0.0000  450.595   16.644  ?   ?  0.000000 16.64423 
1 1 1  -11   19    2 o  161.988   6.7690  301.716   25.081  318.823   37.171  287.416   33.984  166.250   9.7965  157.858   9.4340 8.391953 13.60041 
1 1 1  -11   19    3 o   94.858   6.3565  103.732   13.743  119.318   20.782   91.621   18.320  101.497   9.0258   88.822   9.1270 12.67535 12.83618 
1 1 1  -11   19    4 o  184.500   7.0877  391.421   29.922  412.538   44.116  373.430   40.720  189.104   10.214  179.926   9.9105 9.178284 14.23209 
1 1 1  -11   19    5 o   78.081   6.4490   70.461   11.441   70.663   17.368   70.305   15.206   77.749   9.9740   77.734   8.6810 0.1573181E-01 13.22269 
1 1 1  -11   19    6 o   72.263   8.7505   60.899   14.201   0.0000   0.0000   60.899   14.201  ?   ?    72.263   8.7505 0.000000 8.750547 
1 1 1  -11   19    7 o  173.621   9.6813  347.895   38.381   0.0000   0.0000  347.895   38.381  ?   ?   173.621   9.6813 0.000000 9.681278 
1 1 1  -11   19    8 o  211.529   10.441  516.568   50.474   0.0000   0.0000  516.568   50.474  ?   ?   211.529   10.441 0.000000 10.44098 
1 1 1  -11   19    9 o  226.949   10.796  594.973   56.010   0.0000   0.0000  594.973   56.010  ?   ?   226.949   10.796 0.000000 10.79649 
1 1 1  -11   19   10 o   84.154   6.7711   81.888   12.953   84.567   19.534   79.786   17.304   85.066   10.221   82.737   9.2831 2.329178 13.80763 
1 1 1  -11   19   11 o  275.557   12.781  880.002   80.518  880.002   80.518   0.0000   0.0000  275.557   12.781  ?   ?  0.000000 12.78100 
1 1 1  -11   19   12 o   59.863   7.2775   41.805   9.7821   31.375   15.457   48.773   12.634   51.100   13.126   64.503   8.7711 -13.40270 15.78698 
1 1 1  -11   19   13 o  327.498   13.341  1244.99   99.951   0.0000   0.0000  1244.99   99.951  ?   ?   327.498   13.341 0.000000 13.34101 
1 1 1  -11   19   14 o   80.381   6.9744   74.847   12.725   66.071   19.332   81.557   16.902   74.725   11.666   83.664   8.9518 -8.938843 14.70511 
1 1 1  -11   19   15 o  153.894   7.3080  273.088   25.708  270.121   38.409  275.496   34.602  152.469   11.064  154.202   9.8398 -1.733749 14.80673 
1 1 1  -11   19   16 o  154.950   7.3211  276.934   25.932  329.982   39.023  234.984   34.702  168.716   10.136  142.166   10.727 26.55070 14.75850 
1 1 1  -11   19   17 o  221.350   8.2690  565.580   41.886  499.695   61.746  621.744   57.009  206.925   13.084  231.540   10.770 -24.61424 16.94600 
1 1 1  -11   19   18 o   95.322   7.4294  105.295   16.107   80.699   24.080  125.208   21.667   82.277   13.214  103.720   9.2081 -21.44312 16.10571 
1 1 1  -11   19   19 o  201.298   8.1309  468.428   37.444  441.032   55.888  490.741   50.438  194.148   12.625  205.402   10.749 -11.25366 16.58138 
1 1 1  -11   19   20 o  187.831   8.1207  408.370   34.884  395.672   53.290  417.892   46.146  183.580   12.742  189.348   10.674 -5.767639 16.62182 
1 1 1  -11   19   21 o  124.988   7.6662  181.243   21.860  202.610   33.842  165.945   28.636  131.271   11.357  118.908   10.617 12.36288 15.54683 
1 1 1  -11   19   22 o   73.374   13.989   65.730   22.672   65.730   22.672   0.0000   0.0000   73.374   13.989  ?   ?  0.000000 13.98889 
1 1 1  -11   19   23 o  219.552   6.5794  557.908   33.078  559.977   62.391  557.099   39.012  217.201   12.584  218.971   7.7840 -1.770157 14.79695 
1 1 1  -11   19   24 f   48.053   7.1108   27.343   7.5971   0.0000   0.0000   27.343   7.5971  ?   ?    48.053   7.1108 0.000000 7.110781 
1 1 1  -11   19   25 o   41.032   11.111   20.625   10.707   0.0000   0.0000   20.625   10.707  ?   ?    41.032   11.111 0.000000 11.11113 
1 1 1  -11   19   26 o   83.291   6.4754   81.035   12.267   0.0000   0.0000   81.035   12.267  ?   ?    83.291   6.4754 0.000000 6.475413 
1 1 1  -11   19   27 o   34.079   7.5866   14.106   5.7745   0.0000   0.0000   14.106   5.7745  ?   ?    34.079   7.5866 0.000000 7.586564 
1 1 1  -11   19   28 o   39.751   7.2697   19.053   6.3805   0.0000   0.0000   19.053   6.3805  ?   ?    39.751   7.2697 0.000000 7.269688 
1 1 1  -11   20    1 o  164.380   6.8422  310.739   25.727  300.600   38.149  319.195   34.842  161.322   10.371  166.391   9.1698 -5.068954 13.84314 
1 1 1  -11   20    2 o  505.628   12.632  2946.78  146.424  2974.91  209.558  2919.95  204.678  506.252   18.086  501.637   17.827 4.614746 25.39466 
1 1 1  -11   20    3 o  148.509   6.6357  253.707   22.534  257.687   33.497  250.418   30.456  149.355   9.8381  147.312   9.0624 2.042953 13.37593 
1 1 1  -11   20    4 o  424.137   11.015  2072.90  107.008  2182.12  153.857  1970.57  148.928  434.067   15.487  412.379   15.783 21.68729 22.11179 
1 1 1  -11   20    5 o  224.354   7.6361  578.962   39.217  608.672   57.740  553.521   53.432  229.623   11.001  218.995   10.675 10.62808 15.32908 
1 1 1  -11   20    6 o   56.594   6.8100   37.314   8.6580   34.537   13.693   39.164   11.176   53.730   11.466   57.719   8.7176 -3.989201 14.40375 
1 1 1  -11   20    7 o  129.725   8.9193  194.510   26.363   0.0000   0.0000  194.510   26.363  ?   ?   129.725   8.9193 0.000000 8.919266 
1 1 1  -11   20    8 o  211.392   10.343  516.130   49.970   0.0000   0.0000  516.130   49.970  ?   ?   211.392   10.343 0.000000 10.34290 
1 1 1  -11   20    9 o   79.555   8.7860   73.718   15.757   0.0000   0.0000   73.718   15.757  ?   ?    79.555   8.7860 0.000000 8.786005 
1 1 1  -11   20   11 o  207.028   7.6264  493.644   36.133  516.321   53.632  474.794   48.896  211.176   11.118  202.582   10.565 8.593948 15.33707 
1 1 1  -11   20   12 o  328.358   13.236  1251.43   99.429   0.0000   0.0000  1251.43   99.429  ?   ?   328.358   13.236 0.000000 13.23602 
1 1 1  -11   20   13 o  377.126   10.519  1643.33   90.850  1603.81  131.769  1679.15  125.428  370.814   15.535  379.886   14.429 -9.072021 21.20236 
1 1 1  -11   20   14 o   92.978   6.8790   99.959   14.559  101.191   22.175   99.026   19.301   93.006   10.589   92.215   9.2550 0.7906876 14.06354 
1 1 1  -11   20   15 o  384.589   10.644  1711.34   93.755  1781.80  136.170  1647.83  129.278  390.534   15.239  375.634   15.043 14.89978 21.41327 
1 1 1  -11   20   16 o  198.732   7.9603  455.805   36.192  355.854   53.633  539.376   49.042  174.374   13.522  215.815   9.9392 -41.44144 16.78230 
1 1 1  -11   20   17 o  351.318   10.306  1429.46   82.915  1295.27  120.827  1548.89  113.990  332.031   15.920  364.298   13.674 -32.26736 20.98623 
1 1 1  -11   20   18 o  247.623   8.6115  709.085   48.810  725.479   72.957  695.803   65.671  249.149   12.817  244.361   11.758 4.788376 17.39265 
1 1 1  -11   20   19 o  275.495   9.0867  879.450   57.310  848.294   84.782  905.665   77.767  268.672   13.812  278.371   12.216 -9.698883 18.43886 
1 1 1  -11   20   20 o  146.962   7.7612  250.342   26.055  303.282   41.130  214.859   33.673  160.867   11.223  135.352   10.946 25.51541 15.67707 
1 1 1  -11   20   21 o   93.416   13.434  104.957   27.942  104.957   27.942   0.0000   0.0000   93.416   13.434  ?   ?  0.000000 13.43355 
1 1 1  -11   20   22 o  129.314   7.6627  194.567   22.614  201.868   35.335  189.502   29.430  130.366   11.956  126.887   10.204 3.479271 15.71838 
1 1 1  -11   20   23 o   48.483   6.8169   27.746   7.3676   51.199   17.768   22.877   8.0965   64.699   12.431   43.615   8.4025 21.08421 15.00459 
1 1 1  -11   20   24 o   25.208   7.9232   7.3325   5.1031   0.0000   0.0000   7.3325   5.1031  ?   ?    25.208   7.9232 0.000000 7.923173 
1 1 1  -11   20   26 o   81.217   8.4129   78.242   15.437   0.0000   0.0000   78.242   15.437  ?   ?    81.217   8.4129 0.000000 8.412896 
1 1 1  -11   20   27 f  131.915   8.6904  206.269   26.134   0.0000   0.0000  206.269   26.134  ?   ?   131.915   8.6904 0.000000 8.690442 
1 1 1  -11   21    1 o  195.075   10.636  439.334   47.383  439.334   47.383   0.0000   0.0000  195.075   10.636  ?   ?  0.000000 10.63576 
1 1 1  -11   21    2 o  299.888   8.7023  1034.76   59.763  1110.99   87.005  966.667   82.231  310.177   12.260  289.266   12.430 20.91080 17.45861 
1 1 1  -11   21    3 o  579.946   14.107  3886.53  187.550  4038.62  267.999  3740.54  262.555  588.524   19.893  566.185   20.261 22.33954 28.39427 
1 1 1  -11   21    4 o  517.230   12.870  3088.49  152.598  3163.05  218.630  3017.66  213.089  521.221   18.326  509.103   18.288 12.11780 25.88982 
1 1 1  -11   21    5 o  303.858   8.8791  1063.07   61.784  1093.66   90.029  1035.83   84.943  307.466   12.801  299.297   12.407 8.168640 17.82684 
1 1 1  -11   21    6 o  307.417   9.0049  1088.47   63.392  1091.67   92.558  1085.64   87.001  307.030   13.181  306.357   12.414 0.6733398 18.10615 
1 1 1  -11   21    7 o  414.063   15.307  1991.74  145.048   0.0000   0.0000  1991.74  145.048  ?   ?   414.063   15.307 0.000000 15.30710 
1 1 1  -11   21    8 o  219.541   10.445  557.017   52.419   0.0000   0.0000  557.017   52.419  ?   ?   219.541   10.445 0.000000 10.44532 
1 1 1  -11   21   10 o  213.898   10.403  529.122   50.860   0.0000   0.0000  529.122   50.860  ?   ?   213.898   10.403 0.000000 10.40337 
1 1 1  -11   21   11 o  342.972   13.518  1366.11  106.078   0.0000   0.0000  1366.11  106.078  ?   ?   342.972   13.518 0.000000 13.51817 
1 1 1  -11   21   12 o  415.343   11.037  1994.84  105.000  2132.13  152.325  1870.55  144.936  427.569   15.566  400.333   15.824 27.23654 22.19705 
1 1 1  -11   21   13 o   56.945   7.2657   37.907   9.2691   44.748   15.430   34.045   11.594   61.236   11.412   53.490   9.8167 7.745960 15.05292 
1 1 1  -11   21   14 o   38.408   8.4657   17.664   7.2528   22.757   12.339   14.977   8.9649   43.633   11.975   35.648   10.357 7.984409 15.83269 
1 1 1  -11   21   15 o   92.182   7.1746   98.405   15.042   90.284   22.650  104.814   20.120   87.528   11.571   94.824   9.3785 -7.296524 14.89448 
1 1 1  -11   21   16 o  316.547   9.6692  1159.33   70.084  1031.35  102.960  1269.82   95.668  296.509   15.198  330.216   12.661 -33.70749 19.78088 
1 1 1  -11   21   17 o   97.889   7.5195  111.120   16.745  108.524   26.691  112.805   21.503   95.770   12.452   98.266   9.6706 -2.496002 15.76602 
1 1 1  -11   21   18 o  146.334   7.5305  247.742   25.177  258.030   39.444  240.669   32.706  148.400   11.689  143.718   9.9892 4.682175 15.37568 
1 1 1  -11   21   19 o   78.730   7.9657   72.388   14.179   60.642   23.036   79.554   17.991   70.444   14.739   82.217   9.7343 -11.77317 17.66315 
1 1 1  -11   21   20 o   61.397   14.338   46.379   19.813   46.379   19.813   0.0000   0.0000   61.397   14.338  ?   ?  0.000000 14.33800 
1 1 1  -11   21   21 f   80.217   10.144   76.353   18.238   0.0000   0.0000   76.353   18.238  ?   ?    80.217   10.144 0.000000 10.14411 
1 1 1  -11   21   22 f   50.938   9.2119   31.190   10.361   28.106   18.538   32.591   12.495   48.272   15.091   51.720   10.884 -3.448013 18.60624 
1 1 1  -11   21   23 f   52.064   8.4828   32.417   9.7763   63.327   18.116   19.717   11.612   72.369   11.288   40.331   11.808 32.03836 16.33529 
1 1 1  -11   21   24 o   38.925   9.5269   18.522   8.4311   0.0000   0.0000   18.522   8.4311  ?   ?    38.925   9.5269 0.000000 9.526941 
1 1 1  -11   21   26 o  162.440   9.2604  313.336   34.341   0.0000   0.0000  313.336   34.341  ?   ?   162.440   9.2604 0.000000 9.260387 
1 1 1  -11   22    1 o  155.403   10.084  279.176   35.729  279.176   35.729   0.0000   0.0000  155.403   10.084  ?   ?  0.000000 10.08362 
1 1 1  -11   22    2 o  258.682   11.917  773.520   70.481  773.520   70.481   0.0000   0.0000  258.682   11.917  ?   ?  0.000000 11.91726 
1 1 1  -11   22    3 o  462.870   17.125  2493.19  181.398  2493.19  181.398   0.0000   0.0000  462.870   17.125  ?   ?  0.000000 17.12475 
1 1 1  -11   22    4 o  343.362   9.5402  1358.51   75.022  1385.60  108.816  1333.96  103.573  345.797   13.754  339.392   13.338 6.404968 19.15944 
1 1 1  -11   22    5 o  401.601   10.593  1860.76   97.438  1953.58  140.790  1775.42  134.990  410.174   14.998  390.968   15.090 19.20673 21.27529 
1 1 1  -11   22    6 o  403.746   10.717  1881.59   99.109  1913.11  143.449  1852.80  137.089  405.598   15.456  399.310   15.003 6.287964 21.53989 
1 1 1  -11   22    7 o  264.177   8.1695  803.782   49.416  931.421   73.116  696.454   67.047  283.806   11.260  245.202   11.964 38.60457 16.42948 
1 1 1  -11   22    8 o  291.143   13.013  983.400   86.632  983.400   86.632   0.0000   0.0000  291.143   13.013  ?   ?  0.000000 13.01290 
1 1 1  -11   22    9 o  138.770   9.0101  222.779   28.508   0.0000   0.0000  222.779   28.508  ?   ?   138.770   9.0101 0.000000 9.010137 
1 1 1  -11   22   10 o  148.994   9.1815  256.810   31.208   0.0000   0.0000  256.810   31.208  ?   ?   148.994   9.1815 0.000000 9.181534 
1 1 1  -11   22   11 o  138.884   9.0839  223.286   28.763   0.0000   0.0000  223.286   28.763  ?   ?   138.884   9.0839 0.000000 9.083940 
1 1 1  -11   22   12 f  114.279   8.8305  151.431   22.954   0.0000   0.0000  151.431   22.954  ?   ?   114.279   8.8305 0.000000 8.830452 
1 1 1  -11   22   13 o  131.918   6.7893  200.723   20.463  270.499   31.933  152.107   26.654  152.844   9.1555  114.268   10.285 38.57587 13.76990 
1 1 1  -11   22   14 o  127.100   7.0397  186.508   20.431  174.852   31.254  195.206   26.999  122.349   11.270  129.726   9.1371 -7.376770 14.50837 
1 1 1  -11   22   15 o  195.364   7.7412  440.580   34.601  380.559   52.191  487.650   46.218  180.447   12.698  205.113   9.8581 -24.66615 16.07537 
1 1 1  -11   22   16 o  217.454   8.0262  546.414   39.942  564.437   61.041  532.919   52.820  219.880   12.157  214.049   10.799 5.831787 16.26093 
1 1 1  -11   22   17 o  230.355   8.2414  613.951   43.451  618.974   65.953  610.099   57.757  229.890   12.562  228.785   11.045 1.104950 16.72731 
1 1 1  -11   22   18 o  294.479   9.2847  1006.97   62.600  983.390   93.564  1026.08   84.231  288.536   14.189  295.750   12.451 -7.213257 18.87744 
1 1 1  -11   22   19 o  105.439   12.413  132.327   29.429  132.327   29.429   0.0000   0.0000  105.439   12.413  ?   ?  0.000000 12.41267 
1 1 1  -11   22   20 o   73.602   7.6833   63.461   12.773   84.270   21.807   52.593   15.760   83.913   11.650   66.210   10.752 17.70316 15.85324 
1 1 1  -11   22   21 o   32.991   10.096   12.812   8.3484   18.873   18.744   11.312   9.3244   42.308   15.191   31.955   10.759 10.35323 18.61462 
1 1 1  -11   22   22 o  190.371   12.727  434.271   55.222  434.271   55.222   0.0000   0.0000  190.371   12.727  ?   ?  0.000000 12.72663 
1 1 1  -11   22   23 o  101.183   12.577  124.327   28.545  124.327   28.545   0.0000   0.0000  101.183   12.577  ?   ?  0.000000 12.57685 
1 1 1  -11   22   24 o   34.571   9.5430   14.550   7.8107   0.0000   0.0000   14.550   7.8107  ?   ?    34.571   9.5430 0.000000 9.542999 
1 1 1  -11   22   25 o   94.965   9.6704  107.968   20.759   0.0000   0.0000  107.968   20.759  ?   ?    94.965   9.6704 0.000000 9.670398 
1 1 1  -11   22   26 o   61.065   6.3232   43.901   8.7238   0.0000   0.0000   43.901   8.7238  ?   ?    61.065   6.3232 0.000000 6.323199 
1 1 1  -11   23    1 o   64.833   6.7031   48.799   9.8190   36.887   15.458   56.856   12.713   55.432   12.468   69.854   8.0881 -14.42159 14.86148 
1 1 1  -11   23    2 o  371.498   14.648  1601.82  124.505  1601.82  124.505   0.0000   0.0000  371.498   14.648  ?   ?  0.000000 14.64815 
1 1 1  -11   23    3 o  289.850   12.653  973.065   83.871  973.065   83.871   0.0000   0.0000  289.850   12.653  ?   ?  0.000000 12.65274 
1 1 1  -11   23    4 o  168.181   10.336  327.356   39.658  327.356   39.658   0.0000   0.0000  168.181   10.336  ?   ?  0.000000 10.33610 
1 1 1  -11   23    5 o  227.890   7.6479  597.973   39.898  620.039   58.968  579.342   54.184  231.482   11.145  223.843   10.589 7.639282 15.37339 
1 1 1  -11   23    6 o   73.272   6.4334   62.163   10.697   67.981   16.813   58.208   13.864   76.166   9.8605   70.565   8.7585 5.600830 13.18864 
1 1 1  -11   23    7 o  153.486   10.449  273.118   36.545  273.118   36.545   0.0000   0.0000  153.486   10.449  ?   ?  0.000000 10.44867 
1 1 1  -11   23    8 o  336.662   9.4702  1307.76   73.017  1395.24  107.087  1231.74   99.819  346.583   13.504  325.646   13.400 20.93787 19.02393 
1 1 1  -11   23    9 o  246.778   10.957  705.051   61.833   0.0000   0.0000  705.051   61.833  ?   ?   246.778   10.957 0.000000 10.95711 
1 1 1  -11   23   10 o  201.860   10.025  471.548   46.245   0.0000   0.0000  471.548   46.245  ?   ?   201.860   10.025 0.000000 10.02473 
1 1 1  -11   23   11 o  271.168   11.584  852.964   71.842   0.0000   0.0000  852.964   71.842  ?   ?   271.168   11.584 0.000000 11.58363 
1 1 1  -11   23   12 o  153.791   9.2329  273.964   32.402   0.0000   0.0000  273.964   32.402  ?   ?   153.791   9.2329 0.000000 9.232907 
1 1 1  -11   23   13 o  213.977   10.462  531.032   51.162   0.0000   0.0000  531.032   51.162  ?   ?   213.977   10.462 0.000000 10.46159 
1 1 1  -11   23   14 o   46.121   8.5665   25.328   8.7240   25.408   13.532   25.270   11.412   45.988   12.507   45.785   11.009 0.2024155 16.66230 
1 1 1  -11   23   15 o   66.669   7.7347   51.949   11.602   48.963   19.719   53.530   14.349   63.509   13.928   67.357   9.5607 -3.848358 16.89392 
1 1 1  -11   23   16 o  113.304   7.3753  148.747   19.053  157.288   32.811  144.402   23.403  115.376   12.610  111.285   9.2573 4.090996 15.64333 
1 1 1  -11   23   17 f  197.102   12.211  456.400   54.905  456.400   54.905   0.0000   0.0000  197.102   12.211  ?   ?  0.000000 12.21118 
1 1 1  -11   23   18 o  138.115   9.3912  222.853   29.558   0.0000   0.0000  222.853   29.558  ?   ?   138.115   9.3912 0.000000 9.391225 
1 1 1  -11   23   19 o   95.270   7.3725  105.743   15.976  101.219   27.317  108.094   19.696   91.520   13.419   95.941   9.0627 -4.421547 16.19261 
1 1 1  -11   23   20 o   87.188   7.3618   88.783   14.577   81.124   24.772   92.840   18.029   81.456   13.755   88.779   8.9819 -7.323204 16.42823 
1 1 1  -11   23   21 o  107.632   7.4047  135.242   18.159  165.049   31.634  120.593   22.177  117.359   11.923  100.940   9.7033 16.41945 15.37267 
1 1 1  -11   23   22 o   97.567   12.973  116.066   28.298  116.066   28.298   0.0000   0.0000   97.567   12.973  ?   ?  0.000000 12.97316 
1 1 1  -11   23   23 o   39.517   13.989   17.209   15.842   17.209   15.842   0.0000   0.0000   39.517   13.989  ?   ?  0.000000 13.98932 
1 1 1  -11   23   24 o  103.399   6.2715  124.760   14.796   0.0000   0.0000  124.760   14.796  ?   ?   103.399   6.2715 0.000000 6.271539 
1 1 1  -11   23   25 o  117.518   9.3237  164.910   24.913   0.0000   0.0000  164.910   24.913  ?   ?   117.518   9.3237 0.000000 9.323717 
1 1 1  -11   24    1 o  119.603   6.4095  164.818   17.510  202.805   26.618  135.842   23.248  132.435   8.8177  108.181   9.4694 24.25365 12.93919 
1 1 1  -11   24    2 o  205.018   7.2789  483.872   34.156  497.494   50.642  472.504   46.262  207.375   10.689  202.201   10.011 5.173889 14.64510 
1 1 1  -11   24    3 o  185.719   10.636  399.316   45.095  399.316   45.095   0.0000   0.0000  185.719   10.636  ?   ?  0.000000 10.63629 
1 1 1  -11   24    4 o  252.925   11.883  741.240   68.705  741.240   68.705   0.0000   0.0000  252.925   11.883  ?   ?  0.000000 11.88258 
1 1 1  -11   24    5 o   85.805   10.058   86.077   19.410   86.077   19.410   0.0000   0.0000   85.805   10.058  ?   ?  0.000000 10.05840 
1 1 1  -11   24    6 o  206.334   11.096  493.329   52.291  493.329   52.291   0.0000   0.0000  206.334   11.096  ?   ?  0.000000 11.09582 
1 1 1  -11   24    7 o  166.564   6.7998  319.526   25.910  409.989   39.519  251.326   34.313  188.369   9.1793  147.207   10.232 41.16209 13.74578 
1 1 1  -11   24    8 o  215.645   10.231  538.172   50.431   0.0000   0.0000  538.172   50.431  ?   ?   215.645   10.231 0.000000 10.23067 
1 1 1  -11   24    9 o  142.379   6.7564  233.671   21.990  239.372   33.878  229.520   28.907  143.572   10.363  140.798   9.0029 2.773697 13.72754 
1 1 1  -11   24   10 o  135.015   6.6847  210.196   20.626  236.059   31.988  191.790   26.985  142.627   9.8436  128.597   9.2146 14.03044 13.48353 
1 1 1  -11   24   11 o   92.580   8.5154   99.666   17.870   0.0000   0.0000   99.666   17.870  ?   ?    92.580   8.5154 0.000000 8.515428 
1 1 1  -11   24   12 o  136.016   9.2264  214.637   28.599   0.0000   0.0000  214.637   28.599  ?   ?   136.016   9.2264 0.000000 9.226426 
1 1 1  -11   24   13 o  267.985   11.594  835.781   71.059   0.0000   0.0000  835.781   71.059  ?   ?   267.985   11.594 0.000000 11.59411 
1 1 1  -11   24   14 o  147.188   11.645  253.574   38.971  253.574   38.971   0.0000   0.0000  147.188   11.645  ?   ?  0.000000 11.64455 
1 1 1  -11   24   15 o   69.347   7.6181   56.181   11.912   62.059   20.605   53.230   14.598   71.774   13.001   67.062   9.7836 4.711380 16.27127 
1 1 1  -11   24   16 o   31.340   9.5091   11.477   7.4273 -20.7013   17.603   18.446   8.1922   24.580   11.653   39.098   9.2799 -14.51816 14.89688 
1 1 1  -11   24   17 o   60.168   8.0820   42.684   10.866   54.292   20.000   37.822   12.943   66.663   13.550   56.063   10.455 10.59982 17.11438 
1 1 1  -11   24   18 o   91.306   7.2553   97.137   15.061   94.855   25.635   98.340   18.613   88.664   12.998   91.480   8.9915 -2.816177 15.80482 
1 1 1  -11   24   19 o  143.873   7.2598  240.650   23.867  274.118   39.226  220.976   30.074  152.087   11.332  137.114   9.6291 14.97269 14.87073 
1 1 1  -11   24   20 o   11.506   5.5035  -5.6591   4.1076   0.0000   0.0000  -5.6591   4.1076  ?   ?    11.506   5.5035 0.000000 5.503543 
1 1 1  -11   24   21 o   45.000   15.408   23.437   19.134   23.437   19.134   0.0000   0.0000   45.000   15.408  ?   ?  0.000000 15.40825 
1 1 1  -11   24   22 o   86.825   13.859   93.560   26.658   93.560   26.658   0.0000   0.0000   86.825   13.859  ?   ?  0.000000 13.85873 
1 1 1  -11   24   23 o   69.390   7.4991   56.933   11.740   84.836   21.401   44.923   14.041   83.372   11.504   60.633   10.480 22.73929 15.56183 
1 1 1  -11   24   24 o  164.590   6.7521  316.813   25.422   0.0000   0.0000  316.813   25.422  ?   ?   164.590   6.7521 0.000000 6.752076 
1 1 1  -11   25    1 o  254.911   7.9335  748.480   46.304  826.608   68.214  681.716   63.058  267.270   11.158  242.629   11.369 24.64088 15.92931 
1 1 1  -11   25    2 o  105.541   6.4764  128.500   15.594  119.456   23.834  135.269   20.620  101.210   10.421  108.068   8.3888 -6.858635 13.37829 
1 1 1  -11   25    3 o  295.887   8.6937  1009.38   58.906  1040.49   86.304  982.239   80.598  299.466   12.600  291.083   12.105 8.382202 17.47219 
1 1 1  -11   25    4 o  364.026   9.9105  1530.09   82.627  1572.41  120.051  1491.99  113.896  367.597   14.273  358.200   13.897 9.396820 19.92083 
1 1 1  -11   25    5 o  308.375   13.220  1105.10   93.237  1105.10   93.237   0.0000   0.0000  308.375   13.220  ?   ?  0.000000 13.21966 
1 1 1  -11   25    6 o  252.602   12.014  740.586   69.370  740.586   69.370   0.0000   0.0000  252.602   12.014  ?   ?  0.000000 12.01383 
1 1 1  -11   25    7 o  225.203   10.402  587.255   53.554   0.0000   0.0000  587.255   53.554  ?   ?   225.203   10.402 0.000000 10.40151 
1 1 1  -11   25    8 o  221.015   7.6337  563.150   38.619  593.503   58.132  539.170   51.669  226.147   11.248  215.699   10.481 10.44794 15.37432 
1 1 1  -11   25    9 o  215.609   7.4912  536.013   36.971  634.729   56.127  460.358   49.136  234.006   10.489  199.143   10.803 34.86314 15.05803 
1 1 1  -11   25   10 o  214.698   7.5429  531.653   37.067  592.595   56.239  484.847   49.287  225.942   10.890  204.402   10.554 21.54042 15.16516 
1 1 1  -11   25   11 o  154.318   7.0751  274.826   24.962  257.241   38.181  287.953   32.990  148.497   11.301  157.611   9.1701 -9.113937 14.55326 
1 1 1  -11   25   12 o  303.896   12.409  1077.57   86.266   0.0000   0.0000  1077.57   86.266  ?   ?   303.896   12.409 0.000000 12.40881 
1 1 1  -11   25   13 o  128.585   9.0690  192.270   26.562   0.0000   0.0000  192.270   26.562  ?   ?   128.585   9.0690 0.000000 9.069045 
1 1 1  -11   25   14 o  120.657   8.9967  169.577   24.706   0.0000   0.0000  169.577   24.706  ?   ?   120.657   8.9967 0.000000 8.996744 
1 1 1  -11   25   15 o   54.649   8.4882   35.400   10.289   49.070   18.138   28.914   12.494   63.545   12.893   48.793   11.380 14.75160 17.19631 
1 1 1  -11   25   16 o   90.786   7.3123   95.969   15.090  115.999   25.678   85.403   18.650   98.810   11.554   85.078   9.7373 13.73191 15.11000 
1 1 1  -11   25   17 o   42.668   9.5064   22.059   9.0605   28.793   17.323   19.523   10.630   48.671   14.467   40.160   11.151 8.511581 18.26617 
1 1 1  -11   25   18 o   52.764   8.3979   33.185   9.8178   56.170   18.000   23.451   11.714   67.986   11.987   43.782   11.518 24.20410 16.62384 
1 1 1  -11   25   19 o   35.565   9.2847   15.362   7.6500   0.0049   15.655   20.179   8.7681   29.736   12.772   40.692   9.5624 -10.95604 15.95528 
1 1 1  -11   25   20 o   10.840   5.2724  -7.3328   4.1711  -5.2051   11.617  -7.6477   4.4691   23.139   10.418   11.306   5.4894 11.83269 11.77547 
1 1 1  -11   25   21 o   38.642   13.597   16.503   14.948   16.503   14.948   0.0000   0.0000   38.642   13.597  ?   ?  0.000000 13.59698 
1 1 1  -11   25   22 o   39.221   14.961   14.780   18.683   14.780   18.683   0.0000   0.0000   39.221   14.961  ?   ?  0.000000 14.96080 
1 1 1  -11   25   23 o   44.297   8.6562   23.911   8.4749   13.937   16.890   27.268   9.7976   37.621   14.254   47.172   9.3904 -9.551357 17.06944 
1 1 1  -11   26    1 o   64.403   6.9719   48.254   10.129   55.342   15.912   43.425   13.135   68.459   10.471   60.597   9.7886 7.862019 14.33389 
1 1 1  -11   26    2 o  189.089   7.0986  411.849   30.716  430.379   45.928  396.855   41.315  192.762   10.432  185.201   9.7657 7.560364 14.28994 
1 1 1  -11   26    3 o  140.077   6.6038  226.104   21.146  277.100   32.380  188.181   27.923  154.752   9.1684  127.352   9.6360 27.40057 13.30077 
1 1 1  -11   26    4 o  275.771   12.461  883.484   78.575  883.484   78.575   0.0000   0.0000  275.771   12.461  ?   ?  0.000000 12.46116 
1 1 1  -11   26    5 o  129.138   6.5654  192.276   19.373  200.122   29.407  186.259   25.750  131.286   9.8424  126.781   8.9167 4.504944 13.28083 
1 1 1  -11   26    7 o   95.020   10.239  105.586   21.951  105.586   21.951   0.0000   0.0000   95.020   10.239  ?   ?  0.000000 10.23851 
1 1 1  -11   26    8 o  209.499   7.4754  506.199   35.844  530.320   54.166  487.408   47.809  213.656   11.097  205.020   10.204 8.635483 15.07545 
1 1 1  -11   26    9 o  267.417   8.4200  825.910   51.554  823.091   77.077  828.193   69.349  265.691   12.691  266.965   11.357 -1.273590 17.03120 
1 1 1  -11   26   10 o  246.057   12.294  706.439   69.125  706.439   69.125   0.0000   0.0000  246.057   12.294  ?   ?  0.000000 12.29351 
1 1 1  -11   26   11 o   60.407   7.8749   42.813   10.646   44.468   15.949   41.482   14.297   60.803   11.868   58.842   11.003 1.960545 16.18398 
1 1 1  -11   26   12 o  142.565   7.0261  234.971   22.892  226.658   35.851  240.694   29.746  139.062   11.344  143.893   9.0636 -4.830872 14.52043 
1 1 1  -11   26   13 o   67.722   9.8938   54.372   14.907   0.0000   0.0000   54.372   14.907  ?   ?    67.722   9.8938 0.000000 9.893806 
1 1 1  -11   26   14 o  119.084   9.0153  165.594   24.428   0.0000   0.0000  165.594   24.428  ?   ?   119.084   9.0153 0.000000 9.015298 
1 1 1  -11   26   15 o   63.138   9.7734   47.534   13.689   0.0000   0.0000   47.534   13.689  ?   ?    63.138   9.7734 0.000000 9.773355 
1 1 1  -11   26   16 o   77.013   7.2540   69.314   12.656   89.306   21.763   59.099   15.557   86.469   11.245   70.442   9.9070 16.02686 14.98646 
1 1 1  -11   26   17 o   43.543   9.2689   22.979   8.9681   2.5343   18.480   29.276   10.257   33.361   14.086   49.246   9.4287 -15.88473 16.95076 
1 1 1  -11   26   18 o   52.125   8.3252   32.453   9.6137   28.096   17.963   34.202   11.381   47.972   14.833   53.202   9.6883 -5.229946 17.71627 
1 1 1  -11   26   19 o   31.891   9.6312   12.096   7.6317   44.808   15.579   1.7685   8.7539   60.404   11.673   23.569   9.8056 36.83453 15.24517 
1 1 1  -11   26   20 o   19.480   7.9114   1.8782   5.5230  -6.8737   13.930   3.5105   6.0160   24.937   11.300   21.658   8.4290 3.279488 14.09782 
1 1 1  -11   26   21 o  101.177   12.964  126.187   29.380  126.187   29.380   0.0000   0.0000  101.177   12.964  ?   ?  0.000000 12.96426 
1 1 1  -11   26   22 o   14.531   7.3067 -32.4459   10.905 -32.4459   10.905   0.0000   0.0000   14.531   7.3067  ?   ?  0.000000 7.306702 
1 1 1  -11   26   23 o   52.719   15.022   36.126   19.033   36.126   19.033   0.0000   0.0000   52.719   15.022  ?   ?  0.000000 15.02218 
1 1 1  -11   27    1 o  217.545   7.5793  545.486   37.741  477.614   55.700  603.098   51.317  202.666   12.043  228.336   9.8266 -25.67067 15.54338 
1 1 1  -11   27    2 o   80.272   6.6458   74.613   12.120   76.470   18.355   73.177   16.139   80.740   10.140   79.143   9.0584 1.596764 13.59656 
1 1 1  -11   27    3 o  221.316   11.364  568.709   57.465  568.709   57.465   0.0000   0.0000  221.316   11.364  ?   ?  0.000000 11.36442 
1 1 1  -11   27    4 o  145.495   6.7214  244.070   22.358  236.910   34.008  249.520   29.671  142.742   10.466  146.801   8.8580 -4.058716 13.71104 
1 1 1  -11   27    5 o   57.444   9.3605   39.075   11.903   0.0000   0.0000   39.075   11.903  ?   ?    57.444   9.3605 0.000000 9.360479 
1 1 1  -11   27    6 f   68.771   6.7033   54.940   10.434   59.179   16.298   51.997   13.582   70.788   10.349   66.492   9.1533 4.296577 13.81621 
1 1 1  -11   27    7 o  178.723   10.803  371.464   44.054  371.464   44.054   0.0000   0.0000  178.723   10.803  ?   ?  0.000000 10.80279 
1 1 1  -11   27    8 o  189.404   11.113  417.780   48.039  417.780   48.039   0.0000   0.0000  189.404   11.113  ?   ?  0.000000 11.11254 
1 1 1  -11   27    9 o  105.694   7.0691  129.326   17.030   84.284   25.683  164.668   22.750   83.824   13.849  119.105   8.3857 -35.28088 16.18964 
1 1 1  -11   27   10 o  132.464   9.1005  204.081   27.467   0.0000   0.0000  204.081   27.467  ?   ?   132.464   9.1005 0.000000 9.100468 
1 1 1  -11   27   11 o  129.192   6.8962  193.088   20.350  226.091   31.836  170.286   26.462  139.144   10.048  120.755   9.6392 18.38902 13.92416 
1 1 1  -11   27   12 o   59.809   8.1901   42.169   10.935   16.390   17.730   57.993   13.891   40.582   14.747   70.180   8.8293 -29.59786 17.18791 
1 1 1  -11   27   13 o  165.719   7.2535  318.264   27.489  335.124   43.378  306.950   35.536  168.775   11.276  162.072   9.6075 6.702835 14.81407 
1 1 1  -11   27   14 o   97.881   8.9690  112.440   19.902   0.0000   0.0000  112.440   19.902  ?   ?    97.881   8.9690 0.000000 8.968955 
1 1 1  -11   27   15 o  135.007   9.0565  213.558   27.867   0.0000   0.0000  213.558   27.867  ?   ?   135.007   9.0565 0.000000 9.056527 
1 1 1  -11   27   16 o   57.411   7.9299   39.051   10.158   34.893   18.147   40.949   12.259   52.943   14.519   58.433   9.4760 -5.490627 17.33755 
1 1 1  -11   27   17 o   52.267   8.5988   32.727   9.9451   40.122   19.594   30.161   11.542   56.457   14.918   49.685   10.465 6.771278 18.22240 
1 1 1  -11   27   18 o   76.215   7.3397   68.252   12.665   77.487   22.334   63.875   15.377   79.476   12.685   73.137   9.3874 6.338341 15.78055 
1 1 1  -11   27   19 o   33.306   9.1857   13.484   7.2403   19.631   14.746   11.531   8.3112   40.790   13.525   31.485   10.137 9.305063 16.90233 
1 1 1  -11   27   20 o   98.217   8.7402  114.538   19.474   0.0000   0.0000  114.538   19.474  ?   ?    98.217   8.7402 0.000000 8.740154 
1 1 1  -11   27   21 o   92.235   13.204  106.139   27.124  106.139   27.124   0.0000   0.0000   92.235   13.204  ?   ?  0.000000 13.20403 
1 1 1  -11   27   22 o   40.274   15.062   17.206   18.723   17.206   18.723   0.0000   0.0000   40.274   15.062  ?   ?  0.000000 15.06192 
1 1 1  -11   27   23 o  100.455   13.551  127.227   30.412  127.227   30.412   0.0000   0.0000  100.455   13.551  ?   ?  0.000000 13.55128 
1 1 1  -11   28    1 o  126.036   8.8709  184.197   25.467   0.0000   0.0000  184.197   25.467  ?   ?   126.036   8.8709 0.000000 8.870901 
1 1 1  -11   28    2 o  117.539   10.158  160.965   27.102  160.965   27.102   0.0000   0.0000  117.539   10.158  ?   ?  0.000000 10.15771 
1 1 1  -11   28    3 o  254.023   8.0436  744.744   46.782  783.107   69.132  712.337   63.539  259.523   11.650  247.623   11.222 11.90024 16.17576 
1 1 1  -11   28    4 o  126.589   8.8456  185.908   25.508   0.0000   0.0000  185.908   25.508  ?   ?   126.589   8.8456 0.000000 8.845556 
1 1 1  -11   28    5 o  226.964   7.7859  594.640   40.450  533.792   60.098  645.036   54.694  213.882   12.309  235.828   10.140 -21.94641 15.94808 
1 1 1  -11   28    6 o  120.111   6.6443  166.633   18.224  143.104   27.773  184.423   24.150  110.482   11.117  126.103   8.4018 -15.62054 13.93439 
1 1 1  -11   28    7 o  180.841   7.2278  377.666   29.904  331.823   45.007  413.898   40.012  168.448   11.728  188.887   9.2687 -20.43944 14.94878 
1 1 1  -11   28    8 o   54.098   12.079   35.449   14.601   35.449   14.601   0.0000   0.0000   54.098   12.079  ?   ?  0.000000 12.07925 
1 1 1  -11   28    9 o   90.114   10.649   95.748   21.575   95.748   21.575   0.0000   0.0000   90.114   10.649  ?   ?  0.000000 10.64940 
1 1 1  -11   28   10 o  131.742   7.1535  201.040   21.523  210.657   34.012  194.617   27.797  133.876   11.184  129.108   9.4574 4.768478 14.64682 
1 1 1  -11   28   11 o  139.717   7.0313  226.166   22.449  208.738   35.225  238.085   29.130  132.957   11.675  142.898   8.9371 -9.941055 14.70327 
1 1 1  -11   28   12 o  108.549   6.9933  136.857   17.310  131.394   28.204  140.159   21.925  105.045   11.923  109.439   8.8134 -4.394440 14.82669 
1 1 1  -11   28   13 o  136.453   6.9849  216.146   21.777  228.571   34.844  208.182   27.896  139.054   11.021  133.297   9.1852 5.757217 14.34663 
1 1 1  -11   28   14 o  190.675   7.6002  422.958   33.155  405.685   51.913  434.857   43.087  184.528   12.343  192.412   9.8005 -7.883774 15.76071 
1 1 1  -11   28   15 o  147.820   9.2523  256.918   31.196   0.0000   0.0000  256.918   31.196  ?   ?   147.820   9.2523 0.000000 9.252346 
1 1 1  -11   28   16 o  171.961   9.6079  348.837   37.725   0.0000   0.0000  348.837   37.725  ?   ?   171.961   9.6079 0.000000 9.607862 
1 1 1  -11   28   17 o   33.290   9.6702   13.358   7.8156   11.384   16.341   13.943   8.8995   36.127   13.938   34.170   10.417 1.956837 17.40078 
1 1 1  -11   28   18 o   37.756   9.1521   17.462   7.8381   4.3579   15.583   21.900   9.0687   31.573   13.105   42.246   9.5847 -10.67330 16.23573 
1 1 1  -11   28   19 o  125.895   7.2748  185.925   20.906  150.148   35.393  205.097   25.909  109.448   14.460  131.644   8.6329 -22.19572 16.84063 
1 1 1  -11   28   20 o   67.560   7.4447   54.133   11.339   55.856   21.088   53.432   13.449   65.931   14.360   66.597   9.0424 -0.6663666 16.96960 
1 1 1  -11   28   22 o   51.710   16.304   34.972   21.591   34.972   21.591   0.0000   0.0000   51.710   16.304  ?   ?  0.000000 16.30371 
1 1 1  -11   29    1 o  127.890   8.8271  189.770   25.720   0.0000   0.0000  189.770   25.720  ?   ?   127.890   8.8271 0.000000 8.827056 
1 1 1  -11   29    2 o  213.236   10.172  527.721   49.582   0.0000   0.0000  527.721   49.582  ?   ?   213.236   10.172 0.000000 10.17219 
1 1 1  -11   29    3 o  141.056   9.0541  230.940   29.123   0.0000   0.0000  230.940   29.123  ?   ?   141.056   9.0541 0.000000 9.054090 
1 1 1  -11   29    4 f  331.840   13.951  1291.75  105.889  1291.75  105.889   0.0000   0.0000  331.840   13.951  ?   ?  0.000000 13.95057 
1 1 1  -11   29    5 o  107.882   6.5882  134.579   16.216  122.706   24.473  143.872   21.651  102.266   10.592  111.235   8.5562 -8.968674 13.61609 
1 1 1  -11   29    6 o  184.439   7.2744  393.131   30.697  333.407   46.116  440.651   41.135  168.614   12.009  194.809   9.2372 -26.19514 15.15063 
1 1 1  -11   29    7 o   18.003   7.9609  -2.0725   6.4717  -6.7517   8.0379   6.5511   10.912   17.874   8.2773   29.380   11.375 -11.50567 14.06770 
1 1 1  -11   29    8 o  168.280   7.2928  327.799   28.067  277.087   41.931  368.962   37.778  153.372   12.022  178.022   9.2889 -24.65062 15.19248 
1 1 1  -11   29    9 o   74.223   14.474   67.387   23.742   67.387   23.742   0.0000   0.0000   74.223   14.474  ?   ?  0.000000 14.47368 
1 1 1  -11   29   10 o  127.116   12.482  192.243   35.905  192.243   35.905   0.0000   0.0000  127.116   12.482  ?   ?  0.000000 12.48199 
1 1 1  -11   29   11 o   33.481   10.249   13.177   8.6031   13.798   13.179   12.716   11.356   36.178   12.764   34.330   11.866 1.847309 17.42778 
1 1 1  -11   29   12 o   60.212   8.1010   42.887   10.899   48.036   18.273   40.043   13.578   62.451   13.178   57.515   10.691 4.936275 16.96991 
1 1 1  -11   29   13 o   71.888   7.5930   60.720   12.324   37.229   20.987   73.084   15.226   54.610   15.841   78.695   8.5788 -24.08501 18.01517 
1 1 1  -11   29   14 o  119.934   6.9276  167.558   18.966  204.312   30.826  145.170   24.058  131.251   10.328  110.789   9.5662 20.46138 14.07785 
1 1 1  -11   29   15 o   45.523   10.511   25.464   10.747   0.0000   0.0000   25.464   10.747  ?   ?    45.523   10.511 0.000000 10.51071 
1 1 1  -11   29   16 o   36.379   10.457   16.098   9.1833   0.0000   0.0000   16.098   9.1833  ?   ?    36.379   10.457 0.000000 10.45665 
1 1 1  -11   29   17 o  112.774   7.0258  148.919   18.074  182.561   30.663  131.009   22.373  123.124   10.979  104.865   9.4065 18.25914 14.45736 
1 1 1  -11   29   18 o   84.323   7.4167   83.870   14.191   91.419   26.754   80.914   16.740   85.090   14.217   82.260   9.0249 2.830170 16.83938 
1 1 1  -11   29   19 o   30.634   12.528   5.4286   13.967   5.4286   13.967   0.0000   0.0000   30.634   12.528  ?   ?  0.000000 12.52837 
1 1 1  -11   29   20 o   85.664   13.582   92.833   25.784   92.833   25.784   0.0000   0.0000   85.664   13.582  ?   ?  0.000000 13.58237 
1 1 1  -11   29   21 o   12.879   6.4137 -18.8263   7.5193 -18.8263   7.5193   0.0000   0.0000   12.879   6.4137  ?   ?  0.000000 6.413747 
1 1 1  -11   30    1 o  264.288   8.2872  807.769   50.147  782.183   73.603  829.936   68.508  258.627   12.451  266.914   11.221 -8.287140 16.76137 
1 1 1  -11   30    2 o  135.417   9.0245  213.174   27.855   0.0000   0.0000  213.174   27.855  ?   ?   135.417   9.0245 0.000000 9.024497 
1 1 1  -11   30    3 o  274.441   11.625  879.610   72.972   0.0000   0.0000  879.610   72.972  ?   ?   274.441   11.625 0.000000 11.62495 
1 1 1  -11   30    4 f   90.197   6.7193   94.329   13.794   96.647   21.314   92.658   18.094   90.585   10.456   88.987   8.9928 1.598030 13.79104 
1 1 1  -11   30    5 o   66.689   6.9840   51.887   10.519   56.332   16.080   48.562   13.908   68.801   10.529   63.940   9.8002 4.860706 14.38430 
1 1 1  -11   30    6 o  167.338   7.2481  324.217   27.739  262.882   41.192  375.107   37.521  149.257   12.144  179.497   9.1486 -30.23973 15.20409 
1 1 1  -11   30    7 o   81.790   7.1708   77.931   13.309   68.221   19.345   86.658   18.339   75.483   11.546   85.792   9.4827 -10.30879 14.94088 
1 1 1  -11   30    8 o   87.377   7.6507   89.133   15.170   68.078   25.570  100.570   18.845   74.136   15.543   92.548   8.9960 -18.41205 17.95886 
1 1 1  -11   30    9 o   32.163   11.118   11.102   9.9689   24.511   18.166   5.3239   11.925   45.815   15.004   29.321   11.724 16.49338 19.04148 
1 1 1  -11   30   10 o  244.521   12.946  712.724   72.310  712.724   72.310   0.0000   0.0000  244.521   12.946  ?   ?  0.000000 12.94595 
1 1 1  -11   30   11 o   73.535   12.399   65.860   20.159   65.860   20.159   0.0000   0.0000   73.535   12.399  ?   ?  0.000000 12.39914 
1 1 1  -11   30   12 o   52.017   8.7915   32.468   10.110   41.597   16.318   26.781   12.881   57.983   12.634   46.581   11.991 11.40232 17.41875 
1 1 1  -11   30   13 o  147.370   11.682  260.236   39.143  260.236   39.143   0.0000   0.0000  147.370   11.682  ?   ?  0.000000 11.68193 
1 1 1  -11   30   14 o   77.115   7.2778   69.881   12.714   76.791   21.897   66.367   15.615   79.112   12.487   74.542   9.3427 4.569313 15.59559 
1 1 1  -11   30   15 o   57.613   8.1400   39.625   10.452   62.419   19.392   30.294   12.408   71.076   12.350   49.434   11.208 21.64175 16.67761 
1 1 1  -11   30   16 o   26.361   9.7340   6.6753   7.7732   0.0000   0.0000   6.6753   7.7732  ?   ?    26.361   9.7340 0.000000 9.734050 
1 1 1  -11   30   17 o   36.650   9.4437   16.553   7.9838   17.499   15.343   16.202   9.3492   39.188   13.777   36.343   10.582 2.844879 17.37180 
1 1 1  -11   30   18 f   27.378   9.7286   7.9220   7.6677   32.298   18.469   2.8457   8.4284   50.050   14.953   23.789   9.7310 26.26142 17.84054 
1 1 1  -11   30   19 o   41.544   14.289   20.664   16.459   20.664   16.459   0.0000   0.0000   41.544   14.289  ?   ?  0.000000 14.28851 
1 1 1  -11   30   20 o   46.047   14.763   27.004   17.641   27.004   17.641   0.0000   0.0000   46.047   14.763  ?   ?  0.000000 14.76260 
1 1 1  -11   31    1 o  113.245   8.9384  149.548   23.017   0.0000   0.0000  149.548   23.017  ?   ?   113.245   8.9384 0.000000 8.938427 
1 1 1  -11   31    2 o   46.666   8.1715   25.926   8.4235   35.184   12.589   18.420   11.335   54.069   10.535   39.396   11.701 14.67235 15.74467 
1 1 1  -11   31    3 o  219.603   10.416  563.477   52.286   0.0000   0.0000  563.477   52.286  ?   ?   219.603   10.416 0.000000 10.41566 
1 1 1  -11   31    4 o  126.140   9.2473  185.968   26.554   0.0000   0.0000  185.968   26.554  ?   ?   126.140   9.2473 0.000000 9.247307 
1 1 1  -11   31    5 o  162.780   7.1091  307.097   26.465  278.125   39.618  330.443   35.563  153.587   11.332  168.233   9.2569 -14.64581 14.63228 
1 1 1  -11   31    6 o   18.201   7.8658  -0.6664   6.0078   1.9199   7.4231  -5.5769   10.229   22.156   9.1053   21.385   9.6878 0.7703114 13.29511 
1 1 1  -11   31    7 o  121.542   7.0135  171.655   19.459  145.181   29.788  191.360   25.700  110.280   11.975  127.861   8.8219 -17.58060 14.87353 
1 1 1  -11   31    8 o  108.150   7.1250  136.188   17.567  154.306   29.095  125.794   22.036  113.871   11.294  103.320   9.4068 10.55054 14.69865 
1 1 1  -11   31    9 o  204.037   7.7099  484.875   35.998  480.565   55.263  488.051   47.444  200.847   12.058  203.501   10.202 -2.654099 15.79501 
1 1 1  -11   31   10 o  135.190   7.2274  213.010   22.317  189.887   36.181  227.211   28.354  125.432   12.760  139.035   8.9434 -13.60384 15.58212 
1 1 1  -11   31   11 o  148.702   11.414  264.366   38.611  264.366   38.611   0.0000   0.0000  148.702   11.414  ?   ?  0.000000 11.41378 
1 1 1  -11   31   12 o   80.813   12.350   79.926   22.154   79.926   22.154   0.0000   0.0000   80.813   12.350  ?   ?  0.000000 12.34968 
1 1 1  -11   31   13 o  123.478   6.9737  178.161   19.660  206.117   31.792  160.851   25.017  131.227   10.660  116.371   9.4590 14.85527 14.25159 
1 1 1  -11   31   14 o   82.200   7.3128   79.558   13.636   77.752   23.041   80.532   16.917   79.002   13.187   82.105   9.1428 -3.102417 16.04635 
1 1 1  -11   31   15 o   55.872   8.1875   37.445   10.176   25.036   18.163   43.123   12.285   45.234   15.011   59.689   9.2793 -14.45477 17.64791 
1 1 1  -11   31   16 o   52.393   10.122   33.836   11.718   0.0000   0.0000   33.836   11.718  ?   ?    52.393   10.122 0.000000 10.12224 
1 1 1  -11   31   17 o   59.519   9.1850   43.036   12.130   0.0000   0.0000   43.036   12.130  ?   ?    59.519   9.1850 0.000000 9.185007 
1 1 1  -11   31   18 o   28.732   12.277   1.4647   14.327   1.4647   14.327   0.0000   0.0000   28.732   12.277  ?   ?  0.000000 12.27728 
1 1 1  -11   31   19 o   20.802   9.6971  -9.4196   11.317  -9.4196   11.317   0.0000   0.0000   20.802   9.6971  ?   ?  0.000000 9.697110 
1 1 1  -11   32    1 o  104.038   6.5826  125.513   15.619  148.737   23.417  106.898   20.964  112.723   9.1402   95.300   9.7323 17.42278 13.35141 
1 1 1  -11   32    2 o  182.533   7.1921  386.215   30.036  384.832   44.938  387.333   40.382  180.912   10.886  181.965   9.7158 -1.052948 14.59096 
1 1 1  -11   32    3 o  104.688   6.8871  127.351   16.437  108.598   24.271  143.238   22.339   95.505   11.304  110.574   8.8877 -15.06855 14.37990 
1 1 1  -11   32    4 o   52.027   11.614   33.112   13.500   0.0000   0.0000   33.112   13.500  ?   ?    52.027   11.614 0.000000 11.61357 
1 1 1  -11   32    5 o  100.305   9.2563  118.497   21.044   0.0000   0.0000  118.497   21.044  ?   ?   100.305   9.2563 0.000000 9.256303 
1 1 1  -11   32    6 o   41.168   10.022   20.666   9.3677   23.580   14.321   18.487   12.385   44.092   13.166   39.486   12.333 4.606201 18.04021 
1 1 1  -11   32    7 o   54.792   8.2767   35.758   10.072   38.229   16.001   34.137   12.963   55.545   12.825   52.826   11.060 2.719097 16.93538 
1 1 1  -11   32    8 o   60.873   8.4241   44.074   11.441   52.192   19.168   39.581   14.260   64.841   13.341   56.841   11.341 8.000637 17.50974 
1 1 1  -11   32    9 o   87.813   7.4109   90.422   14.780   94.602   24.993   88.174   18.328   87.984   12.763   86.110   9.4388 1.873688 15.87420 
1 1 1  -11   32   10 o  110.026   7.3154  141.691   18.347  166.796   31.360  128.627   22.622  117.565   11.795  104.030   9.5937 13.53511 15.20416 
1 1 1  -11   32   11 o   51.327   14.996   33.302   18.747   33.302   18.747   0.0000   0.0000   51.327   14.996  ?   ?  0.000000 14.99603 
1 1 1  -11   32   12 o  193.100   12.185  452.103   53.665  452.103   53.665   0.0000   0.0000  193.100   12.185  ?   ?  0.000000 12.18502 
1 1 1  -11   32   13 o  153.135   7.3283  275.077   25.652  259.225   40.597  285.612   33.096  145.693   12.269  154.942   9.3612 -9.248276 15.43244 
1 1 1  -11   32   14 o   55.250   7.7807   36.532   9.5823   25.891   17.355   41.199   11.493   45.548   14.646   58.393   8.8637 -12.84517 17.11959 
1 1 1  -11   32   15 o   71.688   7.2438   60.871   11.741   47.161   21.256   66.891   14.085   59.902   15.396   74.798   8.3570 -14.89582 17.51760 
1 1 1  -11   32   16 o   21.331   7.9726   4.1623   5.2442  -8.2783   14.452   6.0490   5.6278   24.693   11.312   23.825   8.3461 0.8678036 14.05802 
1 1 1  -11   32   18 o   39.633   14.710   17.392   17.792   17.392   17.792   0.0000   0.0000   39.633   14.710  ?   ?  0.000000 14.70974 
1 1 1  -11   33    1 o  136.476   6.7772  216.227   21.137  204.995   31.666  225.253   28.387  131.682   10.579  138.649   8.9794 -6.967621 13.87578 
1 1 1  -11   33    2 o   96.282   6.8172  107.940   14.950  114.441   22.528  102.825   19.984   98.251   10.148   93.282   9.4763 4.968872 13.88452 
1 1 1  -11   33    3 o  116.160   6.8122  156.942   18.061  139.643   27.385  170.258   24.026  108.198   11.202  120.446   8.7615 -12.24773 14.22175 
1 1 1  -11   33    4 o   91.092   6.9331   96.831   14.369  103.785   21.483   91.201   19.330   93.394   10.199   87.614   9.7912 5.780556 14.13844 
1 1 1  -11   33    5 o   99.720   9.2777  117.606   20.966   0.0000   0.0000  117.606   20.966  ?   ?    99.720   9.2777 0.000000 9.277713 
1 1 1  -11   33    6 o   66.414   10.627   53.376   15.635   0.0000   0.0000   53.376   15.635  ?   ?    66.414   10.627 0.000000 10.62736 
1 1 1  -11   33    7 f   64.559   7.7163   49.296   11.194   55.512   17.662   45.123   14.472   67.270   11.888   60.855   10.768 6.415237 16.03927 
1 1 1  -11   33    8 o  179.614   7.4211  377.033   30.491  389.861   47.038  367.737   40.043  180.301   11.439  176.034   9.9635 4.267227 15.16995 
1 1 1  -11   33    9 o  102.027   7.3031  122.097   16.968  125.806   27.282  119.757   21.670  101.706   11.927  100.240   9.5450 1.465836 15.27650 
1 1 1  -11   33   10 o   55.552   9.6928   37.553   11.895   41.692   21.696   35.773   14.224   56.747   15.994   53.520   11.901 3.227276 19.93613 
1 1 1  -11   33   11 o  168.323   7.5662  332.784   29.121  311.457   46.174  346.870   37.525  159.352   12.746  170.591   9.6347 -11.23840 15.97776 
1 1 1  -11   33   12 o   84.205   12.541   88.168   23.471   88.168   23.471   0.0000   0.0000   84.205   12.541  ?   ?  0.000000 12.54080 
1 1 1  -11   33   13 o  102.828   12.149  130.693   28.087  130.693   28.087   0.0000   0.0000  102.828   12.149  ?   ?  0.000000 12.14915 
1 1 1  -11   33   14 o   39.381   9.9368   19.308   8.9692   29.811   14.893   13.331   11.235   48.211   13.126   34.152   11.803 14.05849 17.65180 
1 1 1  -11   33   15 o   16.992   7.3349  -0.3743   5.2126   13.054   13.018  -2.9387   5.6885   34.756   12.635   15.990   7.2362 18.76538 14.56035 
1 1 1  -11   33   16 o   47.976   15.166   29.871   18.672   29.871   18.672   0.0000   0.0000   47.976   15.166  ?   ?  0.000000 15.16609 
1 1 1  -11   34    1 o  107.285   10.375  136.988   25.199  136.988   25.199   0.0000   0.0000  107.285   10.375  ?   ?  0.000000 10.37504 
1 1 1  -11   34    2 o   59.477   8.5345   42.179   11.304   32.748   15.619   52.550   16.380   51.228   13.213   65.689   11.283 -14.46061 17.37555 
1 1 1  -11   34    3 o  100.472   6.9262  117.902   15.855  115.721   23.552  119.711   21.441   98.317   10.618  100.461   9.4200 -2.144753 14.19436 
1 1 1  -11   34    4 o  117.566   7.0785  161.460   18.989  163.250   28.633  160.055   25.371  116.781   10.818  116.139   9.6155 0.6411819 14.47396 
1 1 1  -11   34    5 o   60.716   8.6684   44.095   11.723   51.466   18.110   38.778   15.381   64.334   12.730   55.786   12.353 8.548084 17.73845 
1 1 1  -11   34    6 o  149.599   9.6327  265.683   32.860   0.0000   0.0000  265.683   32.860  ?   ?   149.599   9.6327 0.000000 9.632746 
1 1 1  -11   34    7 o  164.630   9.7930  322.446   36.792   0.0000   0.0000  322.446   36.792  ?   ?   164.630   9.7930 0.000000 9.793035 
1 1 1  -11   34    8 o  134.641   7.2801  212.615   22.387  206.088   34.875  217.190   29.196  130.181   11.815  135.027   9.4926 -4.846115 15.15571 
1 1 1  -11   34    9 o   83.023   7.6805   81.551   14.452   81.846   24.354   81.390   17.955   80.603   13.668   82.187   9.7177 -1.584030 16.77039 
1 1 1  -11   34   10 o   70.090   8.3664   58.756   13.178   45.069   22.473   65.929   16.268   58.435   16.209   73.729   9.8729 -15.29391 18.97903 
1 1 1  -11   34   11 o   98.671   7.5271  115.116   16.898  112.494   28.258  116.575   21.082   94.525   13.417   98.444   9.4579 -3.918388 16.41557 
1 1 1  -11   34   12 o   98.946   7.1451  115.535   16.098  138.149   25.719  100.968   20.642  106.443   10.684   91.193   10.040 15.24993 14.66096 
1 1 1  -11   34   13 o   20.923   9.5962  -6.5081   10.439  -6.5081   10.439   0.0000   0.0000   20.923   9.5962  ?   ?  0.000000 9.596152 
1 1 1  -11   34   14 o  125.889   7.3112  187.241   21.009  176.234   33.642  194.278   26.899  118.765   12.546  127.089   9.2969 -8.324478 15.61517 
1 1 1  -11   34   15 o   53.844   14.779   38.504   18.794   38.504   18.794   0.0000   0.0000   53.844   14.779  ?   ?  0.000000 14.77944 
1 1 1  -11   34   16 o  122.109   12.960  189.555   35.726  189.555   35.726   0.0000   0.0000  122.109   12.960  ?   ?  0.000000 12.96012 
1 1 1  -11   35    1 o   51.997   8.8085   32.598   10.125   32.036   13.459   33.330   15.369   50.753   11.793   51.520   13.012 -0.7677765 17.56087 
1 1 1  -11   35    2 o   51.922   13.325   33.992   15.939   33.992   15.939   0.0000   0.0000   51.922   13.325  ?   ?  0.000000 13.32508 
1 1 1  -11   35    3 o  106.486   7.2834  133.013   17.673  131.056   26.993  134.482   23.380  103.952   11.520  106.145   9.7160 -2.193329 15.07041 
1 1 1  -11   35    4 o   45.886   10.227   25.980   10.483   5.8958   15.254   43.953   14.430   32.063   13.101   59.793   10.930 -27.72983 17.06132 
1 1 1  -11   35    5 o   56.129   9.0451   38.102   11.243   43.095   17.436   34.548   14.710   58.292   13.337   52.373   12.438 5.919392 18.23686 
1 1 1  -11   35    6 o   99.897   7.3663  117.519   16.751  104.569   25.155  127.837   22.453   92.087   12.217  103.282   9.5928 -11.19539 15.53300 
1 1 1  -11   35    7 f   27.756   11.133   5.1323   10.787   0.0000   0.0000   5.1323   10.787  ?   ?    27.756   11.133 0.000000 11.13285 
1 1 1  -11   35    8 o   98.869   9.5253  117.573   21.322   0.0000   0.0000  117.573   21.322  ?   ?    98.869   9.5253 0.000000 9.525350 
1 1 1  -11   35    9 o   81.609   7.7765   79.177   14.373   90.463   24.291   73.097   17.829   84.814   12.900   77.351   10.311 7.462296 16.51397 
1 1 1  -11   35   10 o   68.337   8.6160   56.262   13.198   64.288   23.278   52.460   16.023   70.062   14.949   64.917   11.169 5.144882 18.66079 
1 1 1  -11   35   11 o   72.754   8.2809   63.505   13.566   53.970   23.427   68.316   16.639   63.402   16.093   74.782   9.9529 -11.38010 18.92206 
1 1 1  -11   35   12 o   57.210   8.5304   39.686   10.846   41.163   17.361   38.739   13.891   56.244   13.613   55.450   11.311 0.7933807 17.69891 
1 1 1  -11   35   13 o  113.541   12.150  161.176   31.134  161.176   31.134   0.0000   0.0000  113.541   12.150  ?   ?  0.000000 12.15016 
1 1 1  -11   35   14 o   28.438   12.169   1.7777   14.112   1.7777   14.112   0.0000   0.0000   28.438   12.169  ?   ?  0.000000 12.16888 
1 1 1  -11   35   15 o   81.987   13.653   87.649   24.758   87.649   24.758   0.0000   0.0000   81.987   13.653  ?   ?  0.000000 13.65251 
1 1 1  -11   36    1 o   66.914   8.7197   53.666   13.058   33.714   19.603   69.580   17.507   51.301   15.423   75.711   10.358 -24.41037 18.57878 
1 1 1  -11   36    2 o   77.813   7.8811   71.838   13.865  102.107   21.246   49.386   18.298   91.923   10.257   62.436   13.198 29.48711 16.71472 
1 1 1  -11   36    3 o   75.690   12.068   71.126   20.238   71.126   20.238   0.0000   0.0000   75.690   12.068  ?   ?  0.000000 12.06833 
1 1 1  -11   36    4 o   39.780   13.893   18.383   15.588   18.383   15.588   0.0000   0.0000   39.780   13.893  ?   ?  0.000000 13.89331 
1 1 1  -11   36    5 o   53.959   9.6736   35.727   11.527   35.863   17.151   35.615   15.566   52.659   13.977   52.759   12.964 -0.1001778 19.06367 
1 1 1  -11   36    6 o   93.855   9.8759  106.692   20.931   0.0000   0.0000  106.692   20.931  ?   ?    93.855   9.8759 0.000000 9.875866 
1 1 1  -11   36    7 o  128.416   7.1726  194.431   21.031  178.624   32.179  206.217   27.787  120.246   11.826  131.035   9.3111 -10.78835 15.05190 
1 1 1  -11   36    8 o  168.370   9.9729  342.636   38.321   0.0000   0.0000  342.636   38.321  ?   ?   168.370   9.9729 0.000000 9.972934 
1 1 1  -11   36    9 o   42.154   11.946   22.555   12.070   0.0000   0.0000   22.555   12.070  ?   ?    42.154   11.946 0.000000 11.94627 
1 1 1  -11   36   10 o   72.462   8.4228   63.218   13.731   43.849   23.783   72.903   16.817   56.705   16.975   77.303   9.7031 -20.59824 19.55217 
1 1 1  -11   36   11 o   22.031   9.5150  -0.2037   8.7802 -22.3133   16.452   8.6015   10.382   22.377   10.784   29.697   11.193 -7.319920 15.54238 
1 1 1  -11   36   12 o   30.691   10.366   10.997   8.6557   4.8315   14.395   14.488   10.833   30.224   12.574   34.692   11.595 -4.468063 17.10434 
1 1 1  -11   36   13 o   53.536   14.323   38.500   17.922   38.500   17.922   0.0000   0.0000   53.536   14.323  ?   ?  0.000000 14.32290 
1 1 1  -11   36   14 o   47.422   14.945   30.218   18.144   30.218   18.144   0.0000   0.0000   47.422   14.945  ?   ?  0.000000 14.94479 
1 1 1  -11   37    1 o   25.569   10.213   4.4505   9.0401  -7.7763   12.787   16.668   12.782   23.137   10.615   37.448   12.596 -14.31041 16.47263 
1 1 1  -11   37    2 o   16.601   7.7341  -6.2718   7.1822   9.7729   9.8924 -24.1567   10.444   30.457   11.023   15.525   7.7024 14.93262 13.44710 
1 1 1  -11   37    3 o   63.621   13.739   52.364   19.450   52.364   19.450   0.0000   0.0000   63.621   13.739  ?   ?  0.000000 13.73858 
1 1 1  -11   37    4 o   42.127   13.956   22.049   15.700   22.049   15.700   0.0000   0.0000   42.127   13.956  ?   ?  0.000000 13.95578 
1 1 1  -11   37    5 o  109.562   11.630  148.759   28.766  148.759   28.766   0.0000   0.0000  109.562   11.630  ?   ?  0.000000 11.63040 
1 1 1  -11   37    6 o   78.993   7.6304   74.401   13.646   87.458   20.883   64.672   18.027   83.994   11.118   71.973   11.297 12.02117 15.85086 
1 1 1  -11   37    7 o   67.020   8.4821   54.261   12.741   42.188   18.962   64.197   17.202   56.421   14.562   71.942   10.760 -15.52179 18.10641 
1 1 1  -11   37    8 o   28.958   10.568   8.7435   9.1198 -15.5293   13.209   30.855   12.607   20.871   9.9516   49.225   11.397 -28.35402 15.13014 
1 1 1  -11   37    9 o   62.559   11.490   49.528   15.871   0.0000   0.0000   49.528   15.871  ?   ?    62.559   11.490 0.000000 11.48959 
1 1 1  -11   37   10 o   31.514   11.728   10.346   11.325   0.0000   0.0000   10.346   11.325  ?   ?    31.514   11.728 0.000000 11.72834 
1 1 1  -11   37   11 o   21.458   9.2419   0.0804   8.2388  -8.5592   16.455   2.9708   9.5177   26.152   12.014   24.756   10.255 1.395477 15.79590 
1 1 1  -11   37   12 o   43.588   14.802   24.739   17.652   24.739   17.652   0.0000   0.0000   43.588   14.802  ?   ?  0.000000 14.80230 
1 1 1  -11   37   13 o   15.091   7.4006 -16.4237   8.7242 -16.4237   8.7242   0.0000   0.0000   15.091   7.4006  ?   ?  0.000000 7.400646 
1 1 1  -11   38    1 o   63.605   8.7908   49.145   12.476   40.365   18.252   56.842   17.091   55.262   14.299   67.245   11.500 -11.98308 18.35000 
1 1 1  -11   38    2 o   69.715   8.2101   58.527   12.870   55.322   19.080   61.202   17.433   65.420   13.178   69.913   11.260 -4.493195 17.33348 
1 1 1  -11   38    3 o   57.011   12.405   41.812   15.751   0.0000   0.0000   41.812   15.751  ?   ?    57.011   12.405 0.000000 12.40487 
1 1 1  -11   38    4 f   78.850   8.0042   74.563   14.268   58.590   22.101   85.979   18.683   66.328   14.900   83.780   9.9200 -17.45277 17.90014 
1 1 1  -11   38    5 o   39.594   13.846   18.903   15.484   18.903   15.484   0.0000   0.0000   39.594   13.846  ?   ?  0.000000 13.84581 
1 1 1  -11   38    6 o   70.286   8.3841   59.738   13.243   52.409   19.897   65.567   17.744   62.928   14.138   72.377   11.044 -9.449108 17.94029 
1 1 1  -11   38    7 o   58.184   9.0286   41.578   11.653   41.949   17.278   41.269   15.782   56.357   13.542   56.372   12.537 -0.1542664E-01 18.45439 
1 1 1  -11   38    8 o   41.054   10.372   21.451   9.7630   16.686   14.211   25.711   13.436   37.369   13.248   44.356   12.616 -6.986645 18.29354 
1 1 1  -11   38    9 o   38.562   10.914   19.011   10.081   27.922   18.343   15.156   12.066   45.762   15.082   35.434   12.232 10.32840 19.41881 
1 1 1  -11   38   11 o   23.905   11.155 -11.0183   15.038 -11.0183   15.038   0.0000   0.0000   23.905   11.155  ?   ?  0.000000 11.15490 
1 1 1  -11   39    1 o   66.697   8.3399   53.881   12.474   74.925   18.299   35.614   17.048   77.670   10.550   51.747   14.024 25.92220 17.54921 
1 1 1  -11   39    2 o   90.718   7.6195   98.348   15.700   88.064   23.489  106.652   21.107   82.872   12.774   93.142   10.044 -10.27030 16.24953 
1 1 1  -11   39    3 o   49.820   10.140   31.230   11.187   13.745   16.271   46.906   15.406   36.369   13.940   60.678   11.496 -24.30935 18.06868 
1 1 1  -11   39    4 o   87.420   7.7335   91.643   15.339   97.501   23.678   87.406   20.134   87.529   12.126   83.697   10.741 3.831772 16.19872 
1 1 1  -11   39    5 o   52.087   10.290   34.285   11.851   31.374   17.703   36.648   15.953   48.223   14.691   52.525   13.252 -4.302296 19.78466 
1 1 1  -11   39    6 o   49.251   14.285   32.860   17.066   32.860   17.066   0.0000   0.0000   49.251   14.285  ?   ?  0.000000 14.28464 
1 1 1  -11   39    7 o   28.676   10.486   8.8181   8.9857   7.9029   12.805   9.7060   12.613   30.541   12.170   31.588   12.229 -1.046749 17.25298 
1 1 1  -11   39    8 o   24.720   9.7436   4.9274   8.1247   12.124   11.735  -1.6984   11.260   32.793   11.985   23.766   10.506 9.027018 15.93768 
1 1 1  -11   39    9 o   49.970   15.721   34.921   20.085   34.921   20.085   0.0000   0.0000   49.970   15.721  ?   ?  0.000000 15.72054 
1 1 1  -11   39   10 o   44.840   15.567   26.904   19.555   26.904   19.555   0.0000   0.0000   44.840   15.567  ?   ?  0.000000 15.56733 
1 1 1  -11   40    1 o   44.189   13.348   25.833   14.657   0.0000   0.0000   25.833   14.657  ?   ?    44.189   13.348 0.000000 13.34781 
1 1 1  -11   40    2 o   43.924   10.435   24.731   10.351   38.910   15.044   11.981   14.265   54.395   12.348   33.983   13.045 20.41216 17.96225 
1 1 1  -11   40    3 o   84.229   7.6919   85.550   14.688  100.602   22.074   73.589   19.677   89.191   11.031   75.687   11.719 13.50488 16.09410 
1 1 1  -11   40    4 o   52.999   9.8739   35.488   11.555   25.912   18.094   42.084   15.016   44.027   14.986   56.731   11.926 -12.70420 19.15173 
1 1 1  -11   40    5 o   53.849   9.7535   36.576   11.597   35.986   18.143   36.984   15.080   50.933   14.715   52.671   12.649 -1.738735 19.40440 
1 1 1  -11   40    6 o   41.130   10.637   21.900   10.103   32.577   15.814   14.536   13.133   48.916   13.608   35.048   12.698 13.86753 18.61222 
1 1 1  -11   40    7 o   20.646   9.6616  -9.3381   11.413  -9.3381   11.413   0.0000   0.0000   20.646   9.6616  ?   ?  0.000000 9.661617 
1 1 1  -11   40    8 o   55.277   13.959   41.781   17.690   41.781   17.690   0.0000   0.0000   55.277   13.959  ?   ?  0.000000 13.95914 
1 1 1  -11   41    1 o   30.402   10.816   10.677   9.4811   5.6538   15.497   13.682   11.986   30.866   12.958   33.904   12.151 -3.037804 17.76397 
1 1 1  -11   41    2 o   26.891   11.417   2.7838   12.253   0.0000   0.0000   2.7838   12.253  ?   ?    26.891   11.417 0.000000 11.41740 
1 1 1  -11   41    3 o   16.007   7.6299  -9.2210   7.7532 -21.1565   11.051   2.3493   10.880   16.716   8.2240   25.421   10.775 -8.704353 13.55462 
1 1 1  -11   41    4 o   20.585   9.2187  -2.6908   8.9632 -20.6554   13.470   11.585   12.008   19.491   9.4786   32.319   12.067 -12.82820 15.34464 
1 1 1  -11   41    5 o   41.873   11.113   22.948   10.844   33.438   16.011   14.059   14.738   49.377   13.676   35.244   13.324 14.13213 19.09379 
1 1 1  -11   42    1 o   44.104   11.831   25.983   12.208   16.454   17.661   34.702   16.894   37.552   14.489   49.779   14.142 -12.22765 20.24692 
1 1 1  -11   42    2 o   68.884   9.5791   59.629   14.718   48.579   21.525   69.331   20.169   57.869   15.790   72.168   12.652 -14.29976 20.23355 
1 1 1  -10  -49    1 o   25.600   10.775   10.364   10.756   8.3520   15.791   12.106   14.690   25.446   11.719   26.731   11.898 -1.284807 16.69995 
1 1 1  -10  -49    2 o   25.469   11.576   9.2996   14.752   0.0000   0.0000   9.2996   14.752  ?   ?    25.469   11.576 0.000000 11.57592 
1 1 1  -10  -49    3 o   18.544   8.5953  -1.0347   8.6966  -7.9048   10.812   11.556   14.637   17.786   8.6126   26.183   11.749 -8.397213 14.56750 
1 1 1  -10  -49    4 o   24.023   11.229   5.6323   15.343   0.0000   0.0000   5.6323   15.343  ?   ?    24.023   11.229 0.000000 11.22906 
1 1 1  -10  -49    5 o   20.091   9.3677   0.0006   10.571   0.0006   10.571   0.0000   0.0000   20.091   9.3677  ?   ?  0.000000 9.367707 
1 1 1  -10  -49    6 o   30.697   11.127   18.292   10.086   21.269   12.750   13.314   16.488   31.047   12.216   26.358   12.078 4.688112 17.17867 
1 1 1  -10  -49    7 o   14.106   6.9243 -10.1103   7.6956  -9.8269   9.1863 -10.7772   14.092   15.664   7.6634   18.905   9.2982 -3.241350 12.04920 
1 1 1  -10  -48    1 o   26.995   12.112   10.299   15.549   10.299   15.549   0.0000   0.0000   26.995   12.112  ?   ?  0.000000 12.11165 
1 1 1  -10  -48    2 o   22.493   9.4627   5.7584   8.2901   13.652   10.261  -9.0765   14.067   28.400   11.021   20.168   9.7798 8.232098 14.73449 
1 1 1  -10  -48    3 o   38.788   11.539   26.847   11.017   4.9493   14.533   56.425   16.891   24.432   11.248   53.690   13.685 -29.25777 17.71433 
1 1 1  -10  -48    4 o   38.420   13.182   30.999   14.007   30.999   14.007   0.0000   0.0000   38.420   13.182  ?   ?  0.000000 13.18232 
1 1 1  -10  -48    5 o   23.983   11.169   4.2873   14.953   0.0000   0.0000   4.2873   14.953  ?   ?    23.983   11.169 0.000000 11.16870 
1 1 1  -10  -48    6 o   22.683   9.5198   6.6756   8.3595   16.251   10.087 -14.3242   14.938   29.674   11.064   19.099   9.4276 10.57503 14.53566 
1 1 1  -10  -48    7 o   26.435   12.037   12.303   16.043   0.0000   0.0000   12.303   16.043  ?   ?    26.435   12.037 0.000000 12.03717 
1 1 1  -10  -48    8 o   18.718   8.6673  -0.5276   8.8107  -5.1031   10.739   8.8945   15.411   18.424   8.8353   24.938   11.518 -6.514387 14.51615 
1 1 1  -10  -48    9 o   47.056   10.930   38.913   11.565   43.341   15.214   32.854   17.798   43.741   13.671   33.914   14.034 9.827496 19.59213 
1 1 1  -10  -48   10 o   19.245   9.0947  -1.7207   10.561  -1.7207   10.561   0.0000   0.0000   19.245   9.0947  ?   ?  0.000000 9.094741 
1 1 1  -10  -48   11 o   31.025   12.491   23.077   13.632   23.077   13.632   0.0000   0.0000   31.025   12.491  ?   ?  0.000000 12.49057 
1 1 1  -10  -47    1 o   29.220   10.748   13.074   9.4611   7.3866   12.144   21.858   15.091   25.963   11.201   34.290   13.349 -8.327421 17.42596 
1 1 1  -10  -47    2 o   41.385   13.150   31.372   14.022   31.372   14.022   0.0000   0.0000   41.385   13.150  ?   ?  0.000000 13.15014 
1 1 1  -10  -47    3 o   25.784   10.970   8.0341   11.351   8.0341   11.351   0.0000   0.0000   25.784   10.970  ?   ?  0.000000 10.96980 
1 1 1  -10  -47    4 o   19.646   8.9623  -0.7469   8.9463 -10.7856   11.151   17.384   14.986   17.980   8.7161   31.072   12.870 -13.09218 15.54371 
1 1 1  -10  -47    5 o   19.873   9.0468  -0.2296   9.0556  -8.1426   11.260   14.259   15.236   18.726   8.9978   29.183   12.569 -10.45702 15.45730 
1 1 1  -10  -47    6 o   43.746   15.036   43.755   18.226   0.0000   0.0000   43.755   18.226  ?   ?    43.746   15.036 0.000000 15.03639 
1 1 1  -10  -47    7 o   19.558   9.5580 -12.0459   14.178   0.0000   0.0000 -12.0459   14.178  ?   ?    19.558   9.5580 0.000000 9.558009 
1 1 1  -10  -47    8 o   41.536   11.224   29.836   10.939   32.082   14.212   26.571   17.133   39.158   13.282   33.470   13.802 5.688225 19.15494 
1 1 1  -10  -47    9 f   23.160   9.9285   6.6307   9.4257   5.0082   11.653   9.7013   16.031   23.133   10.423   26.054   11.928 -2.920773 15.84008 
1 1 1  -10  -47   10 o   21.348   9.4575   3.9494   9.1743   1.1193   11.318   9.3729   15.667   21.172   9.8104   25.579   11.741 -4.406929 15.29982 
1 1 1  -10  -47   11 o   19.693   8.8500   2.0915   8.3401   18.030   10.039 -33.4246   14.985   30.748   11.107   16.023   8.1168 14.72514 13.75679 
1 1 1  -10  -47   12 o   21.034   9.9525  -0.0003   12.718  -0.0003   12.718   0.0000   0.0000   21.034   9.9525  ?   ?  0.000000 9.952476 
1 1 1  -10  -47   13 o   18.207   8.8875  -8.5600   12.154  -8.5600   12.154   0.0000   0.0000   18.207   8.8875  ?   ?  0.000000 8.887536 
1 1 1  -10  -46    1 o   31.404   10.550   14.682   8.9673   23.111   11.306   0.3882   14.724   38.071   11.767   24.878   11.405 13.19283 16.38695 
1 1 1  -10  -46    2 o   18.231   8.5778  -5.6948   9.2085  -5.6948   9.2085   0.0000   0.0000   18.231   8.5778  ?   ?  0.000000 8.577804 
1 1 1  -10  -46    3 o   29.077   11.642   11.998   11.775   11.998   11.775   0.0000   0.0000   29.077   11.642  ?   ?  0.000000 11.64214 
1 1 1  -10  -46    4 o   20.210   9.7626 -11.7438   13.681   0.0000   0.0000 -11.7438   13.681  ?   ?    20.210   9.7626 0.000000 9.762589 
1 1 1  -10  -46    5 o   51.494   10.108   38.993   11.506   40.207   15.181   37.354   17.637   47.925   13.333   43.306   14.794 4.619453 19.91567 
1 1 1  -10  -46    6 o   33.680   12.564   19.706   13.012   19.706   13.012   0.0000   0.0000   33.680   12.564  ?   ?  0.000000 12.56424 
1 1 1  -10  -46    7 o   19.723   9.6269 -14.3287   14.254   0.0000   0.0000 -14.3287   14.254  ?   ?    19.723   9.6269 0.000000 9.626868 
1 1 1  -10  -46    8 o   33.571   13.851   22.624   17.265   0.0000   0.0000   22.624   17.265  ?   ?    33.571   13.851 0.000000 13.85060 
1 1 1  -10  -46    9 o   33.672   11.364   19.355   10.403   14.666   13.139   27.234   17.031   29.505   12.118   35.582   14.081 -6.076452 18.57788 
1 1 1  -10  -46   10 o   23.466   10.585   3.8272   12.060   3.8272   12.060   0.0000   0.0000   23.466   10.585  ?   ?  0.000000 10.58546 
1 1 1  -10  -46   11 o   19.578   9.0939  -1.5340   9.8150  -6.6044   12.628   6.2028   15.599   19.855   9.5370   25.262   11.639 -5.407198 15.04706 
1 1 1  -10  -46   12 o   21.356   9.5490   3.1379   9.5767  -0.5543   13.641   6.7266   13.448   21.998   10.378   24.518   11.107 -2.519102 15.20124 
1 1 1  -10  -46   13 o   24.228   11.067   6.6945   13.697   6.6945   13.697   0.0000   0.0000   24.228   11.067  ?   ?  0.000000 11.06660 
1 1 1  -10  -46   14 o   19.148   9.2721  -6.7419   12.531  -6.7419   12.531   0.0000   0.0000   19.148   9.2721  ?   ?  0.000000 9.272069 
1 1 1  -10  -46   15 o   27.896   12.257   17.540   15.112   17.540   15.112   0.0000   0.0000   27.896   12.257  ?   ?  0.000000 12.25703 
1 1 1  -10  -45    1 o   30.451   10.803   13.096   9.4505   8.4975   12.037   20.488   15.260   27.814   11.528   35.657   13.540 -7.843254 17.78303 
1 1 1  -10  -45    2 o   29.704   10.817   12.322   9.5471   8.0652   12.007   19.640   15.743   27.455   11.458   34.941   13.625 -7.485228 17.80238 
1 1 1  -10  -45    5 o   25.327   10.820   5.6719   11.124   5.6719   11.124   0.0000   0.0000   25.327   10.820  ?   ?  0.000000 10.81996 
1 1 1  -10  -45    6 o   47.225   10.614   33.089   11.210   37.908   14.561   26.078   17.563   47.705   12.974   37.352   14.439 10.35269 19.41203 
1 1 1  -10  -45    7 o   27.509   10.753   10.276   9.8239   6.2758   12.293   17.345   16.342   25.951   11.233   32.507   13.449 -6.555361 17.52362 
1 1 1  -10  -45    8 o   19.567   9.5519 -15.4826   14.043   0.0000   0.0000 -15.4826   14.043  ?   ?    19.567   9.5519 0.000000 9.551867 
1 1 1  -10  -45    9 o   38.950   14.561   30.520   17.496   0.0000   0.0000   30.520   17.496  ?   ?    38.950   14.561 0.000000 14.56146 
1 1 1  -10  -45   10 o   50.349   10.778   38.873   12.064   46.452   16.110   29.194   18.205   51.063   13.542   37.428   14.635 13.63443 19.93947 
1 1 1  -10  -45   11 o   33.637   11.405   18.849   10.478   25.272   15.207   13.042   14.458   36.024   13.553   29.170   12.394 6.854650 18.36568 
1 1 1  -10  -45   12 o   54.653   10.803   46.782   13.055   51.448   17.819   41.373   19.182   50.859   14.549   42.393   15.348 8.465721 21.14813 
1 1 1  -10  -45   13 f   19.524   9.3787  -7.6371   12.214  -7.6371   12.214   0.0000   0.0000   19.524   9.3787  ?   ?  0.000000 9.378655 
1 1 1  -10  -45   14 o   20.511   9.7700  -4.3969   12.667  -4.3969   12.667   0.0000   0.0000   20.511   9.7700  ?   ?  0.000000 9.770027 
1 1 1  -10  -45   15 o   27.582   12.155   13.842   14.965   13.842   14.965   0.0000   0.0000   27.582   12.155  ?   ?  0.000000 12.15545 
1 1 1  -10  -45   16 o   22.581   10.274   4.4629   11.658   4.4629   11.658   0.0000   0.0000   22.581   10.274  ?   ?  0.000000 10.27402 
1 1 1  -10  -44    1 o   39.516   10.960   22.277   10.276   25.785   12.684   15.581   17.526   41.476   12.392   34.243   14.023 7.233070 18.71358 
1 1 1  -10  -44    2 o   37.042   13.988   21.096   16.234   0.0000   0.0000   21.096   16.234  ?   ?    37.042   13.988 0.000000 13.98838 
1 1 1  -10  -44    3 o   59.685   9.1922   47.513   12.174   44.038   16.210   52.009   18.438   53.329   13.304   57.114   14.154 -3.785122 19.42525 
1 1 1  -10  -44    4 o   23.145   9.8867   3.0311   9.2856  -7.9797   11.660   22.120   15.352   20.325   9.5905   37.381   13.701 -17.05574 16.72397 
1 1 1  -10  -44    5 o   26.278   11.070   6.0300   11.370   6.0300   11.370   0.0000   0.0000   26.278   11.070  ?   ?  0.000000 11.06998 
1 1 1  -10  -44    6 o   25.843   11.090   5.0639   11.781   5.0639   11.781   0.0000   0.0000   25.843   11.090  ?   ?  0.000000 11.08987 
1 1 1  -10  -44    7 o   36.671   11.008   20.070   9.9915   9.6918   13.531   32.514   14.817   28.979   12.133   44.269   13.431 -15.29092 18.09978 
1 1 1  -10  -44    8 o   29.400   11.132   12.042   10.297   6.1659   13.132   21.422   16.590   26.778   11.601   35.574   13.953 -8.795940 18.14582 
1 1 1  -10  -44    9 o   27.062   10.614   9.4040   9.6008   4.6588   13.546   14.193   13.609   26.084   11.527   31.076   12.491 -4.992357 16.99663 
1 1 1  -10  -44   10 o   25.960   11.454   5.0751   13.325   0.0000   0.0000   5.0751   13.325  ?   ?    25.960   11.454 0.000000 11.45391 
1 1 1  -10  -44   11 o   36.783   14.382   26.131   17.578   0.0000   0.0000   26.131   17.578  ?   ?    36.783   14.382 0.000000 14.38164 
1 1 1  -10  -44   12 o   46.464   11.797   34.831   12.587   26.998   16.933   44.504   18.816   37.105   14.221   46.801   15.267 -9.695877 20.86394 
1 1 1  -10  -44   13 o   20.141   9.2039  -1.1662   9.4883 -16.0027   13.654   12.687   13.194   18.960   9.2900   29.114   12.069 -10.15366 15.23034 
1 1 1  -10  -44   14 o   20.719   9.2610   1.1196   8.9993   2.1501   10.727  -1.3288   16.535   22.451   10.067   24.313   11.456 -1.862114 15.25115 
1 1 1  -10  -44   15 o   26.068   10.682   9.5206   10.178   5.9608   14.475   13.002   14.315   25.551   11.555   28.610   12.250 -3.059063 16.83944 
1 1 1  -10  -44   16 f   30.719   12.944   18.573   15.552   18.573   15.552   0.0000   0.0000   30.719   12.944  ?   ?  0.000000 12.94408 
1 1 1  -10  -44   17 f   17.526   8.6070 -13.2172   11.935 -13.2172   11.935   0.0000   0.0000   17.526   8.6070  ?   ?  0.000000 8.607017 
1 1 1  -10  -43    1 f   40.819   14.248   24.775   16.392   0.0000   0.0000   24.775   16.392  ?   ?    40.819   14.248 0.000000 14.24798 
1 1 1  -10  -43    2 o   42.603   11.075   25.166   10.915   27.235   14.644   22.581   16.372   42.831   13.416   39.220   14.182 3.611221 19.52240 
1 1 1  -10  -43    3 o   15.687   7.5433 -10.0504   7.9482 -13.9759   9.5377  -1.1279   14.379   16.454   7.9961   25.720   11.584 -9.266043 14.07598 
1 1 1  -10  -43    4 o   35.953   10.964   17.970   9.8566   21.381   12.439   12.215   16.159   38.429   12.403   32.760   13.446 5.668446 18.29276 
1 1 1  -10  -43    5 o   31.522   10.863   13.323   9.5139   18.125   11.767   4.2613   16.166   35.672   12.086   28.855   12.678 6.816938 17.51563 
1 1 1  -10  -43    6 o   37.619   10.861   20.003   9.8867   9.8754   13.469   31.835   14.558   30.088   12.304   45.634   13.181 -15.54637 18.03086 
1 1 1  -10  -43    7 o   40.928   13.088   25.874   13.872   25.874   13.872   0.0000   0.0000   40.928   13.088  ?   ?  0.000000 13.08796 
1 1 1  -10  -43    8 o   23.764   10.108   3.5222   9.6322   9.0261   12.287  -5.2543   15.515   28.700   11.746   24.414   11.372 4.285608 16.34870 
1 1 1  -10  -43    9 o   30.817   11.132   13.189   10.085   19.205   14.660   7.7841   13.894   35.318   13.303   28.519   12.135 6.798590 18.00632 
1 1 1  -10  -43   10 o   27.898   11.046   9.5139   10.484   16.300   13.723  -0.0001   16.249   33.116   12.774   26.245   12.013 6.870899 17.53491 
1 1 1  -10  -43   11 o   23.818   11.190  -5.4685   15.567   0.0000   0.0000  -5.4685   15.567  ?   ?    23.818   11.190 0.000000 11.18969 
1 1 1  -10  -43   12 o   43.446   12.103   30.030   12.501   11.903   16.679   53.263   18.883   30.479   13.139   54.748   14.726 -24.26881 19.73551 
1 1 1  -10  -43   13 o   21.240   9.6378  -0.7339   10.174   0.5228   13.176  -2.5893   16.010   23.927   10.900   24.507   11.460 -0.5800114 15.81627 
1 1 1  -10  -43   14 o   22.493   9.9969   1.9556   10.333   5.7857   13.275  -3.9329   16.460   25.985   11.450   24.106   11.381 1.879028 16.14404 
1 1 1  -10  -43   15 o   30.778   10.787   14.718   9.4019   23.867   15.039   8.8486   12.046   35.795   13.476   26.844   11.356 8.951773 17.62214 
1 1 1  -10  -43   16 o   25.431   9.9302   8.6945   8.3716   31.558   14.521  -2.6873   10.246   41.095   13.412   20.060   9.3088 21.03465 16.32595 
1 1 1  -10  -43   17 o   30.249   12.129   15.646   12.798   15.646   12.798   0.0000   0.0000   30.249   12.129  ?   ?  0.000000 12.12865 
1 1 1  -10  -43   18 o   15.527   7.8202 -28.8453   12.766 -28.8453   12.766   0.0000   0.0000   15.527   7.8202  ?   ?  0.000000 7.820175 
1 1 1  -10  -42    1 o   47.158   14.497   32.452   17.189   0.0000   0.0000   32.452   17.189  ?   ?    47.158   14.497 0.000000 14.49680 
1 1 1  -10  -42    2 o   34.789   13.609   14.138   15.749   0.0000   0.0000   14.138   15.749  ?   ?    34.789   13.609 0.000000 13.60949 
1 1 1  -10  -42    3 o   36.711   11.046   18.109   10.051   18.776   12.601   16.943   16.666   37.185   12.507   36.583   14.086 0.6021194 18.83690 
1 1 1  -10  -42    4 o   36.417   11.300   17.946   10.416   14.677   13.268   23.193   16.813   34.098   12.694   40.308   14.397 -6.210068 19.19398 
1 1 1  -10  -42    5 o   23.386   9.9988   1.9907   9.5133  -6.2078   11.871   16.711   15.906   21.792   10.080   35.919   13.779 -14.12650 17.07214 
1 1 1  -10  -42    6 o   70.791   13.466   72.079   21.055   0.0000   0.0000   72.079   21.055  ?   ?    70.791   13.466 0.000000 13.46588 
1 1 1  -10  -42    7 o   33.197   12.577   14.078   13.149   14.078   13.149   0.0000   0.0000   33.197   12.577  ?   ?  0.000000 12.57722 
1 1 1  -10  -42    8 o   32.004   12.656   12.237   13.749   12.237   13.749   0.0000   0.0000   32.004   12.656  ?   ?  0.000000 12.65638 
1 1 1  -10  -42    9 o   56.438   9.5694   42.299   11.939   52.806   17.221   32.576   16.567   60.010   12.902   45.471   14.274 14.53876 19.24054 
1 1 1  -10  -42   10 o   51.042   11.143   36.780   12.672   42.793   16.848   28.945   19.230   52.422   13.824   41.714   15.326 10.70827 20.63978 
1 1 1  -10  -42   11 o   24.934   10.623   4.1145   10.672   3.0104   13.754   5.7843   16.915   26.429   11.650   29.320   12.922 -2.890818 17.39822 
1 1 1  -10  -42   12 o   23.218   10.669  -2.9305   12.986   0.0000   0.0000  -2.9305   12.986  ?   ?    23.218   10.669 0.000000 10.66880 
1 1 1  -10  -42   13 o   26.943   12.242   1.6964   16.479   0.0000   0.0000   1.6964   16.479  ?   ?    26.943   12.242 0.000000 12.24152 
1 1 1  -10  -42   14 o   27.943   10.453   10.498   9.0194  -2.5739   14.419   18.900   11.560   23.940   11.086   34.792   11.974 -10.85138 16.31858 
1 1 1  -10  -42   15 o   43.668   9.4022   26.961   9.1335   23.884   14.174   29.145   11.944   37.251   13.228   43.005   11.773 -5.753567 17.70838 
1 1 1  -10  -42   16 o   36.698   10.953   20.953   9.9136  -8.9052   15.452   41.843   12.924   22.241   10.648   52.449   11.096 -30.20796 15.37850 
1 1 1  -10  -42   17 o   16.467   7.8050  -6.0969   7.8877 -29.0730   14.058   4.4593   9.5289   16.914   8.4753   23.230   9.9712 -6.316545 13.08642 
1 1 1  -10  -42   18 o   27.594   12.295   8.5351   15.734   8.5351   15.734   0.0000   0.0000   27.594   12.295  ?   ?  0.000000 12.29550 
1 1 1  -10  -42   19 o   12.410   6.2895 -27.4623   9.0698 -27.4623   9.0698   0.0000   0.0000   12.410   6.2895  ?   ?  0.000000 6.289455 
1 1 1  -10  -41    1 o   26.171   10.500   5.3166   9.5996   4.9330   11.345   6.2838   18.013   27.350   11.250   32.666   13.855 -5.315889 17.84742 
1 1 1  -10  -41    2 o   27.351   12.159  -1.4200   15.294   0.0000   0.0000  -1.4200   15.294  ?   ?    27.351   12.159 0.000000 12.15864 
1 1 1  -10  -41    3 o   55.197   14.629   43.302   18.807   0.0000   0.0000   43.302   18.807  ?   ?    55.197   14.629 0.000000 14.62922 
1 1 1  -10  -41    4 o   22.477   9.7480   0.2718   9.2928  -3.6910   11.327   8.4324   16.254   22.630   10.229   32.369   13.405 -9.738882 16.86172 
1 1 1  -10  -41    5 o   46.958   11.139   29.370   11.808   15.362   15.208   50.639   18.739   35.700   13.526   59.980   13.901 -24.28019 19.39533 
1 1 1  -10  -41    6 o   34.899   11.139   15.971   10.053   21.599   12.422   5.2923   17.111   39.786   12.340   31.091   13.354 8.695534 18.18255 
1 1 1  -10  -41    7 o   34.531   11.838   15.551   11.295   8.5259   14.692   25.704   17.664   31.124   12.802   42.283   14.788 -11.15966 19.55975 
1 1 1  -10  -41    8 o   43.766   12.019   26.613   12.426   18.634   16.531   36.978   18.841   37.485   14.125   49.340   15.179 -11.85516 20.73443 
1 1 1  -10  -41    9 o   25.333   11.318  -0.9640   13.422  -0.9640   13.422   0.0000   0.0000   25.333   11.318  ?   ?  0.000000 11.31768 
1 1 1  -10  -41   10 o   57.469   13.970   49.102   18.223   49.102   18.223   0.0000   0.0000   57.469   13.970  ?   ?  0.000000 13.97009 
1 1 1  -10  -41   11 o   46.272   11.813   30.418   12.573   22.560   16.741   40.583   19.041   39.008   14.305   50.386   15.212 -11.37766 20.88191 
1 1 1  -10  -41   12 o   50.175   11.608   35.744   13.086   17.813   17.445   58.819   19.789   35.891   14.236   61.930   14.237 -26.03839 20.13374 
1 1 1  -10  -41   13 o   45.209   12.695   30.843   13.694   0.0000   0.0000   30.843   13.694  ?   ?    45.209   12.695 0.000000 12.69493 
1 1 1  -10  -41   14 o   21.359   9.7302  -2.5336   10.499   0.0000   0.0000  -2.5336   10.499  ?   ?    21.359   9.7302 0.000000 9.730238 
1 1 1  -10  -41   15 o   45.775   10.290   29.702   10.534   33.045   16.445   27.376   13.718   44.082   14.264   41.375   12.989 2.706829 19.29197 
1 1 1  -10  -41   16 o   21.879   9.3464   2.8096   8.2988   3.0788   12.533   2.5993   11.075   25.091   11.088   23.900   10.497 1.190887 15.26855 
1 1 1  -10  -41   17 o   20.337   8.7510   1.9751   7.3742  -8.2866   14.967   5.2645   8.4741   22.359   10.642   23.489   9.6984 -1.129839 14.39821 
1 1 1  -10  -41   18 o   23.131   9.4056   5.5873   7.8175 -19.8724   14.987   15.103   9.1627   19.422   9.5594   31.558   10.665 -12.13628 14.32208 
1 1 1  -10  -41   19 o   19.130   9.3687 -16.3697   13.837 -16.3697   13.837   0.0000   0.0000   19.130   9.3687  ?   ?  0.000000 9.368694 
1 1 1  -10  -41   20 o   27.200   12.205   7.4680   15.794   7.4680   15.794   0.0000   0.0000   27.200   12.205  ?   ?  0.000000 12.20482 
1 1 1  -10  -40    1 o  138.151   7.0068  226.645   22.118  214.714   32.042  237.504   30.570  131.444   10.727  139.314   9.6313 -7.869858 14.41609 
1 1 1  -10  -40    2 o   28.504   10.850   7.8896   9.8145   10.582   12.128   2.7811   16.705   31.969   12.087   30.688   13.188 1.280519 17.88878 
1 1 1  -10  -40    3 o   74.327   8.3478   67.256   13.978   69.465   18.523   64.333   21.304   73.853   11.300   69.320   13.890 4.532890 17.90582 
1 1 1  -10  -40    4 o   41.277   14.941   21.555   18.176   0.0000   0.0000   21.555   18.176  ?   ?    41.277   14.941 0.000000 14.94089 
1 1 1  -10  -40    5 f   31.772   11.341   11.713   10.432   9.5302   12.980   15.694   17.532   31.531   12.349   37.449   14.440 -5.918289 19.00030 
1 1 1  -10  -40    6 o   45.990   10.991   27.628   11.430   28.851   14.440   25.576   18.704   46.136   13.064   43.513   15.217 2.622837 20.05569 
1 1 1  -10  -40    7 o   34.109   11.579   14.546   10.801   30.042   13.738 -10.5369   17.479   47.150   12.506   25.941   12.079 21.20943 17.38695 
1 1 1  -10  -40    8 o   41.471   12.136   23.148   12.269   23.321   16.186   22.915   18.809   41.410   14.172   41.406   15.167 0.4184723E-02 20.75740 
1 1 1  -10  -40    9 o   41.387   11.832   23.160   11.789   40.480   15.426  -1.1624   18.280   54.343   12.624   29.378   13.160 24.96452 18.23616 
1 1 1  -10  -40   10 o   62.835   13.575   55.579   18.983   55.579   18.983   0.0000   0.0000   62.835   13.575  ?   ?  0.000000 13.57545 
1 1 1  -10  -40   11 o   72.644   12.705   72.872   20.387   72.872   20.387   0.0000   0.0000   72.644   12.705  ?   ?  0.000000 12.70474 
1 1 1  -10  -40   12 o   78.556   7.6728   76.520   13.642   92.422   20.870   64.657   18.025   83.026   11.255   68.752   11.865 14.27361 16.35397 
1 1 1  -10  -40   13 o   32.200   10.480   13.772   8.8701   12.700   12.860   14.746   12.251   32.217   12.381   33.499   12.245 -1.282272 17.41379 
1 1 1  -10  -40   14 o   90.234   7.2242  100.971   14.819  125.242   23.210   84.269   19.254   96.461   10.675   78.705   10.969 17.75597 15.30567 
1 1 1  -10  -40   15 o   35.762   12.651   18.507   12.955   0.0000   0.0000   18.507   12.955  ?   ?    35.762   12.651 0.000000 12.65139 
1 1 1  -10  -40   16 o   23.244   9.8676   3.2348   9.1500   6.0324   15.388   1.7045   11.381   28.702   12.495   24.171   10.628 4.531796 16.40350 
1 1 1  -10  -40   17 o   38.760   11.152   22.160   10.440   15.736   17.215   25.898   13.130   33.444   13.817   40.590   12.702 -7.146198 18.76887 
1 1 1  -10  -40   18 o   32.611   12.719   15.894   13.721   15.894   13.721   0.0000   0.0000   32.611   12.719  ?   ?  0.000000 12.71898 
1 1 1  -10  -40   19 o   44.803   10.276   29.277   10.329   23.827   15.484   33.646   13.864   36.893   13.717   45.211   12.800 -8.317902 18.76178 
1 1 1  -10  -40   21 o   30.118   13.054   13.223   16.646   13.223   16.646   0.0000   0.0000   30.118   13.054  ?   ?  0.000000 13.05443 
1 1 1  -10  -40   22 o   34.177   13.917   22.985   17.146   22.985   17.146   0.0000   0.0000   34.177   13.917  ?   ?  0.000000 13.91734 
1 1 1  -10  -39    1 o   25.093   10.885  -0.4246   11.592  -0.4246   11.592   0.0000   0.0000   25.093   10.885  ?   ?  0.000000 10.88487 
1 1 1  -10  -39    2 o   32.512   10.892   12.409   9.5588   17.600   12.628   5.4446   14.628   37.974   12.513   30.895   12.748 7.078859 17.86330 
1 1 1  -10  -39    3 o   72.433   8.8657   63.577   14.415   40.336   19.079   94.492   22.004   55.032   14.802   87.182   11.273 -32.14993 18.60633 
1 1 1  -10  -39    4 o   38.241   11.191   18.434   10.433   27.599   12.893   1.0557   17.754   46.290   12.038   31.059   13.472 15.23123 18.06704 
1 1 1  -10  -39    5 o   51.700   15.294   36.123   19.397   0.0000   0.0000   36.123   19.397  ?   ?    51.700   15.294 0.000000 15.29417 
1 1 1  -10  -39    6 o   55.469   10.330   38.711   12.652   33.501   16.195   46.872   20.268   50.142   13.702   58.671   15.010 -8.529469 20.32344 
1 1 1  -10  -39    7 o   32.242   10.938   12.414   9.6378   25.707   12.661  -5.9042   14.862   44.336   12.115   25.574   11.622 18.76136 16.78805 
1 1 1  -10  -39    8 o   36.119   12.377   16.120   12.346   16.393   16.143   15.735   19.163   37.526   13.995   38.291   15.003 -0.7650528 20.51725 
1 1 1  -10  -39    9 o   77.075   8.9540   73.275   15.527   74.479   21.142   71.866   22.877   75.175   12.721   72.650   14.245 2.525063 19.09869 
1 1 1  -10  -39   10 o   38.205   12.006   19.104   11.717   5.5711   14.684   42.827   19.441   30.178   12.638   54.910   15.015 -24.73216 19.62602 
1 1 1  -10  -39   11 o  122.340   10.395  189.820   28.879  189.820   28.879   0.0000   0.0000  122.340   10.395  ?   ?  0.000000 10.39527 
1 1 1  -10  -39   13 o   65.090   8.5093   53.126   12.393   56.397   19.019   50.713   16.339   63.236   13.529   61.042   12.104 2.194218 18.15290 
1 1 1  -10  -39   14 o   42.770   11.054   24.898   10.916   36.202   18.033   18.361   13.714   48.972   14.808   36.798   13.017 12.17329 19.71618 
1 1 1  -10  -39   15 o   29.779   12.855   5.3632   16.009   5.3632   16.009   0.0000   0.0000   29.779   12.855  ?   ?  0.000000 12.85454 
1 1 1  -10  -39   16 o   32.120   12.247   12.992   12.516   0.0000   0.0000   12.992   12.516  ?   ?    32.120   12.247 0.000000 12.24698 
1 1 1  -10  -39   17 o   18.662   9.1774 -22.3922   13.714 -22.3922   13.714   0.0000   0.0000   18.662   9.1774  ?   ?  0.000000 9.177399 
1 1 1  -10  -39   18 f   47.301   10.645   31.529   11.263   38.715   18.244   27.104   14.317   47.866   14.972   41.525   13.298 6.340443 20.02483 
1 1 1  -10  -39   19 o   46.262   13.078   33.992   14.484   0.0000   0.0000   33.992   14.484  ?   ?    46.262   13.078 0.000000 13.07849 
1 1 1  -10  -39   20 o   43.955   11.128   28.859   11.222   54.955   18.182   12.801   14.262   57.622   13.921   30.775   12.631 26.84680 18.79758 
1 1 1  -10  -39   21 o   53.016   9.6566   39.711   11.304   57.634   19.332   30.399   13.934   57.014   14.698   42.401   13.056 14.61263 19.65895 
1 1 1  -10  -39   22 o   52.694   14.247   49.876   17.619   49.876   17.619   0.0000   0.0000   52.694   14.247  ?   ?  0.000000 14.24672 
1 1 1  -10  -39   23 o   31.261   13.381   15.929   17.073   15.929   17.073   0.0000   0.0000   31.261   13.381  ?   ?  0.000000 13.38108 
1 1 1  -10  -38    1 f  117.242   10.562  165.709   28.083  165.709   28.083   0.0000   0.0000  117.242   10.562  ?   ?  0.000000 10.56187 
1 1 1  -10  -38    2 o  165.187   10.478  328.052   39.474  328.052   39.474   0.0000   0.0000  165.187   10.478  ?   ?  0.000000 10.47806 
1 1 1  -10  -38    3 o   57.754   12.704   42.244   16.361   42.244   16.361   0.0000   0.0000   57.754   12.704  ?   ?  0.000000 12.70378 
1 1 1  -10  -38    4 o   67.711   8.9711   55.282   13.583   60.622   17.535   47.271   21.477   70.003   11.312   59.951   15.510 10.05145 19.19748 
1 1 1  -10  -38    5 o   25.084   10.107   3.9359   8.9337   18.977   11.400 -19.9968   14.380   39.085   11.764   20.996   10.109 18.08860 15.51108 
1 1 1  -10  -38    6 o   27.872   12.659  -7.4883   17.599   0.0000   0.0000  -7.4883   17.599  ?   ?    27.872   12.659 0.000000 12.65851 
1 1 1  -10  -38    7 f   50.466   15.778   33.696   20.264   0.0000   0.0000   33.696   20.264  ?   ?    50.466   15.778 0.000000 15.77811 
1 1 1  -10  -38    8 o   85.941   8.1153   88.572   15.799   60.463   20.590  128.818   24.637   68.120   13.661  102.247   10.668 -34.12750 17.33265 
1 1 1  -10  -38    9 o   78.667   8.8446   75.193   15.674   74.101   21.384   76.461   23.042   75.903   12.740   76.549   13.630 -0.6456528 18.65754 
1 1 1  -10  -38   10 o   85.125   7.5788   86.922   14.635   68.046   22.353  101.085   19.362   71.441   14.149   90.776   9.4421 -19.33516 17.01057 
1 1 1  -10  -38   11 o   27.325   10.289   7.4413   8.7688   25.662   15.734  -0.7684   10.561   43.856   13.929   23.509   10.290 20.34772 17.31764 
1 1 1  -10  -38   12 o   88.163   7.4671   93.737   14.950   88.421   22.657   97.836   19.896   82.216   12.407   88.413   9.9911 -6.197670 15.92986 
1 1 1  -10  -38   13 o   62.332   14.745   54.723   20.738   54.723   20.738   0.0000   0.0000   62.332   14.745  ?   ?  0.000000 14.74504 
1 1 1  -10  -38   14 o   32.325   11.267   12.870   10.249   20.321   17.272   8.8209   12.733   39.423   14.518   30.517   12.144 8.905426 18.92744 
1 1 1  -10  -38   15 o   41.771   10.618   23.230   10.188   37.727   15.340   11.790   13.627   51.947   12.932   32.614   12.688 19.33388 18.11663 
1 1 1  -10  -38   16 o   27.047   12.154  -1.4480   15.724  -1.4480   15.724   0.0000   0.0000   27.047   12.154  ?   ?  0.000000 12.15377 
1 1 1  -10  -38   17 o   36.136   12.715   17.962   13.072   0.0000   0.0000   17.962   13.072  ?   ?    36.136   12.715 0.000000 12.71520 
1 1 1  -10  -38   18 o   27.251   10.797   7.6200   10.024   0.0000   0.0000   7.6200   10.024  ?   ?    27.251   10.797 0.000000 10.79724 
1 1 1  -10  -38   19 o   35.973   11.185   18.347   10.198   5.9823   16.991   25.309   12.750   29.852   13.060   41.259   12.446 -11.40664 18.04079 
1 1 1  -10  -38   20 f   34.781   11.230   17.481   10.196   14.619   16.885   19.123   12.791   33.249   13.705   35.719   12.577 -2.470413 18.60168 
1 1 1  -10  -38   21 o   20.415   8.8687   1.1779   7.7184   2.0395   15.239   0.8806   8.9514   26.488   11.928   21.431   9.4244 5.056997 15.20206 
1 1 1  -10  -38   22 o   54.075   9.8360   41.165   11.744   33.007   18.802   46.385   15.039   41.685   15.180   54.619   12.307 -12.93412 19.54212 
1 1 1  -10  -38   23 o   16.152   7.9706 -17.7403   10.647 -17.7403   10.647   0.0000   0.0000   16.152   7.9706  ?   ?  0.000000 7.970569 
1 1 1  -10  -38   24 o   26.189   11.909   3.6955   15.640   3.6955   15.640   0.0000   0.0000   26.189   11.909  ?   ?  0.000000 11.90936 
1 1 1  -10  -37    1 o  108.029   7.0716  136.443   17.417  145.958   24.772  127.140   24.493  110.751   9.8598  103.049   10.515 7.702621 14.41469 
1 1 1  -10  -37    2 o   52.445   13.277   34.581   15.975   34.581   15.975   0.0000   0.0000   52.445   13.277  ?   ?  0.000000 13.27674 
1 1 1  -10  -37    3 o  160.083   10.394  305.713   37.940  305.713   37.940   0.0000   0.0000  160.083   10.394  ?   ?  0.000000 10.39450 
1 1 1  -10  -37    4 o   37.994   11.422   17.569   10.752   8.7367   14.321   28.979   16.277   33.044   12.963   48.012   13.958 -14.96766 19.04893 
1 1 1  -10  -37    5 o   89.947   7.5706   95.343   15.466   97.979   21.550   92.544   22.208   90.022   10.648   87.139   11.390 2.883385 15.59220 
1 1 1  -10  -37    6 o   54.266   10.553   36.291   12.655   33.151   16.037   41.475   20.605   51.057   13.498   56.565   15.455 -5.507633 20.51938 
1 1 1  -10  -37    7 o   53.282   15.812   36.848   20.708   0.0000   0.0000   36.848   20.708  ?   ?    53.282   15.812 0.000000 15.81247 
1 1 1  -10  -37    8 o   30.122   13.396  -3.9607   18.586   0.0000   0.0000  -3.9607   18.586  ?   ?    30.122   13.396 0.000000 13.39640 
1 1 1  -10  -37    9 o   98.633   7.0664  114.750   15.872  125.473   23.230  105.361   21.737  101.716   10.095   92.994   10.373 8.722084 14.47451 
1 1 1  -10  -37   10 o  100.787   7.2758  120.259   16.698  121.036   25.271  119.657   22.245   98.934   11.348   99.211   9.9136 -0.2770081 15.06803 
1 1 1  -10  -37   11 o   19.875   8.8542  -2.5149   8.1549   1.3444   16.443  -3.7737   9.3912   30.186   13.029   20.807   9.3674 9.379370 16.04687 
1 1 1  -10  -37   12 o   66.880   8.9285   54.677   13.348   78.347   21.507   39.849   17.022   78.224   12.407   54.803   13.611 23.42090 18.41723 
1 1 1  -10  -37   13 o   68.008   8.7403   56.656   13.312   55.845   21.287   57.177   17.059   63.949   14.812   66.807   11.557 -2.857780 18.78688 
1 1 1  -10  -37   14 o   76.755   13.523   78.661   22.925   78.661   22.925   0.0000   0.0000   76.755   13.523  ?   ?  0.000000 13.52260 
1 1 1  -10  -37   15 o   50.459   15.459   36.487   19.568   36.487   19.568   0.0000   0.0000   50.459   15.459  ?   ?  0.000000 15.45947 
1 1 1  -10  -37   16 o   70.695   8.5621   62.043   13.594   67.634   21.542   58.344   17.523   69.772   13.956   66.229   11.982 3.542412 18.39433 
1 1 1  -10  -37   17 o  115.648   9.9196  170.490   26.045   0.0000   0.0000  170.490   26.045  ?   ?   115.648   9.9196 0.000000 9.919606 
1 1 1  -10  -37   18 o   66.849   11.603   60.391   17.136   0.0000   0.0000   60.391   17.136  ?   ?    66.849   11.603 0.000000 11.60267 
1 1 1  -10  -37   19 o   31.907   11.445   13.087   10.637   0.0000   0.0000   13.087   10.637  ?   ?    31.907   11.445 0.000000 11.44487 
1 1 1  -10  -37   20 o   28.469   10.492   9.8735   9.0234   20.784   13.596   1.2836   12.063   37.781   12.987   24.909   10.948 12.87165 16.98535 
1 1 1  -10  -37   21 o   29.228   10.906   10.810   9.8047   11.517   16.261   10.407   12.290   31.902   13.325   29.833   11.911 2.068367 17.87287 
1 1 1  -10  -37   22 o   35.263   11.393   18.252   10.493   35.974   17.060   7.4693   13.307   46.219   14.481   28.170   11.927 18.04861 18.76048 
1 1 1  -10  -37   23 o   36.933   10.258   19.748   8.9938   20.001   14.436   19.588   11.498   35.325   13.222   35.633   11.947 -0.3081284 17.82004 
1 1 1  -10  -37   24 o   27.691   12.373   5.7093   16.049   5.7093   16.049   0.0000   0.0000   27.691   12.373  ?   ?  0.000000 12.37309 
1 1 1  -10  -37   25 o   36.947   14.314   25.756   17.288   25.756   17.288   0.0000   0.0000   36.947   14.314  ?   ?  0.000000 14.31398 
1 1 1  -10  -36    1 o   30.076   10.960   8.9171   9.8035   7.0421   12.863   11.515   15.142   31.105   12.260   35.601   13.495 -4.495104 18.23246 
1 1 1  -10  -36    2 o  233.716   7.8334  637.227   41.911  638.830   60.579  635.756   58.044  231.740   11.438  231.520   10.967 0.2202454 15.84677 
1 1 1  -10  -36    3 o  108.254   10.337  139.465   25.342  139.465   25.342   0.0000   0.0000  108.254   10.337  ?   ?  0.000000 10.33694 
1 1 1  -10  -36    4 o   92.354   10.684  102.168   22.204  102.168   22.204   0.0000   0.0000   92.354   10.684  ?   ?  0.000000 10.68433 
1 1 1  -10  -36    5 o   85.384   7.7646   85.730   15.032   87.329   20.796   83.980   21.754   85.170   10.901   83.189   11.732 1.981331 16.01480 
1 1 1  -10  -36    6 o  105.007   7.3268  129.103   17.526  118.989   24.580  139.563   24.998   99.502   10.957  108.162   10.202 -8.660606 14.97121 
1 1 1  -10  -36    7 o  140.082   7.2651  229.474   23.251  196.199   31.815  267.620   34.063  127.875   10.958  150.032   9.9602 -22.15678 14.80846 
1 1 1  -10  -36    8 o   70.354   11.220   60.548   17.488   0.0000   0.0000   60.548   17.488  ?   ?    70.354   11.220 0.000000 11.21976 
1 1 1  -10  -36    9 o   30.571   12.149   6.7990   12.729   0.0000   0.0000   6.7990   12.729  ?   ?    30.571   12.149 0.000000 12.14950 
1 1 1  -10  -36   10 o   68.449   7.6498   55.632   11.799   58.501   17.970   53.459   15.643   68.659   11.845   66.023   10.701 2.636620 15.96299 
1 1 1  -10  -36   11 o  126.462   6.7082  187.535   19.378  219.086   28.700  161.100   26.270  135.342   9.3068  115.586   10.013 19.75629 13.67018 
1 1 1  -10  -36   12 o   34.963   10.618   14.993   9.2580 -22.5972   17.994   28.526   10.797   23.858   11.440   47.856   10.156 -23.99861 15.29766 
1 1 1  -10  -36   13 o   92.124   7.4107  100.831   15.519  113.357   25.031   93.012   19.779   95.338   11.698   87.170   10.083 8.167381 15.44387 
1 1 1  -10  -36   14 o   40.554   13.965   20.390   15.723   20.390   15.723   0.0000   0.0000   40.554   13.965  ?   ?  0.000000 13.96468 
1 1 1  -10  -36   15 o   40.195   14.926   19.248   18.322   19.248   18.322   0.0000   0.0000   40.195   14.926  ?   ?  0.000000 14.92579 
1 1 1  -10  -36   17 f   40.588   10.183   21.343   9.4575   4.6898   15.559   31.101   11.910   30.311   12.868   48.794   10.921 -18.48307 16.87712 
1 1 1  -10  -36   18 o   35.265   11.084   16.208   9.9863   2.8467   14.775   27.446   13.550   28.617   12.351   44.701   12.654 -16.08325 17.68272 
1 1 1  -10  -36   19 o   52.814   12.872   39.047   15.440   0.0000   0.0000   39.047   15.440  ?   ?    52.814   12.872 0.000000 12.87192 
1 1 1  -10  -36   20 o   64.664   11.893   57.279   16.981   0.0000   0.0000   57.279   16.981  ?   ?    64.664   11.893 0.000000 11.89330 
1 1 1  -10  -36   21 o   43.512   10.888   26.101   10.833   6.3932   17.656   38.000   13.719   30.946   13.429   52.064   11.772 -21.11838 17.85792 
1 1 1  -10  -36   22 o   26.468   10.522   7.1598   9.5504   16.927   15.979   1.7312   11.912   35.076   13.712   24.891   10.911 10.18422 17.52383 
1 1 1  -10  -36   23 o   15.189   7.2265  -7.1140   6.8880 -10.5864   14.723  -6.1411   7.7935   22.262   10.584   16.824   7.9081 5.438021 13.21206 
1 1 1  -10  -36   24 o   54.950   15.245   52.583   19.878   52.583   19.878   0.0000   0.0000   54.950   15.245  ?   ?  0.000000 15.24505 
1 1 1  -10  -36   25 f   23.586   11.041  -4.6534   14.930  -4.6534   14.930   0.0000   0.0000   23.586   11.041  ?   ?  0.000000 11.04147 
1 1 1  -10  -36   26 o   38.002   14.530   27.243   17.651   27.243   17.651   0.0000   0.0000   38.002   14.530  ?   ?  0.000000 14.53047 
1 1 1  -10  -35    1 f   98.620   7.1904  113.354   16.144  105.814   22.884  120.826   22.779   94.291   10.780  101.092   9.9586 -6.800949 14.67622 
1 1 1  -10  -35    2 o  111.416   7.0547  144.480   17.926  138.794   25.514  150.024   25.192  108.229   10.412  112.747   9.8456 -4.518303 14.32959 
1 1 1  -10  -35    3 o  197.696   10.311  460.507   46.569   0.0000   0.0000  460.507   46.569  ?   ?   197.696   10.311 0.000000 10.31115 
1 1 1  -10  -35    4 f   44.085   10.918   23.812   10.975   24.891   14.641   22.429   16.583   45.157   13.269   43.722   14.336 1.434483 19.53430 
1 1 1  -10  -35    5 o  170.434   10.395  343.392   40.420  343.392   40.420   0.0000   0.0000  170.434   10.395  ?   ?  0.000000 10.39470 
1 1 1  -10  -35    6 o  180.943   7.2329  381.161   29.942  395.152   42.999  367.992   41.718  182.803   10.302  176.358   10.365 6.445572 14.61378 
1 1 1  -10  -35    7 o  104.473   6.7464  127.208   16.071  144.849   24.508  113.901   21.286  110.547   9.7715   97.994   9.5985 12.55299 13.69718 
1 1 1  -10  -35    8 o  133.089   6.8152  206.307   20.724  227.666   30.545  188.089   28.210  138.739   9.6643  125.971   9.8467 12.76798 13.79701 
1 1 1  -10  -35    9 o  135.476   9.7262  217.535   30.006   0.0000   0.0000  217.535   30.006  ?   ?   135.476   9.7262 0.000000 9.726174 
1 1 1  -10  -35   10 o  150.830   9.6841  269.919   33.308   0.0000   0.0000  269.919   33.308  ?   ?   150.830   9.6841 0.000000 9.684125 
1 1 1  -10  -35   11 o   61.463   8.0937   45.037   11.127   42.423   15.168   48.083   16.373   58.467   11.725   62.273   11.903 -3.806168 16.70831 
1 1 1  -10  -35   12 o   32.925   10.368   12.898   8.7337   7.8032   13.532   16.535   11.434   31.790   12.561   37.134   11.883 -5.343676 17.29112 
1 1 1  -10  -35   13 o   90.414   12.669  101.752   25.539  101.752   25.539   0.0000   0.0000   90.414   12.669  ?   ?  0.000000 12.66867 
1 1 1  -10  -35   14 o   65.315   8.7207   51.497   12.731   46.595   19.144   55.384   17.048   59.826   14.177   66.576   11.591 -6.749889 18.31211 
1 1 1  -10  -35   15 f   68.905   11.656   59.723   17.756   0.0000   0.0000   59.723   17.756  ?   ?    68.905   11.656 0.000000 11.65577 
1 1 1  -10  -35   16 o   37.992   14.673   14.995   18.126   14.995   18.126   0.0000   0.0000   37.992   14.673  ?   ?  0.000000 14.67343 
1 1 1  -10  -35   17 o   61.202   13.689   50.128   18.725   50.128   18.725   0.0000   0.0000   61.202   13.689  ?   ?  0.000000 13.68932 
1 1 1  -10  -35   18 o   61.407   8.2155   46.241   11.275   32.585   17.877   55.262   14.530   48.435   14.764   66.328   9.8547 -17.89328 17.75088 
1 1 1  -10  -35   19 o   87.171   7.4122   91.996   14.672   93.775   21.667   90.490   19.939   85.086   11.394   84.235   10.557 0.8510895 15.53278 
1 1 1  -10  -35   20 f   60.133   11.090   47.663   14.724   0.0000   0.0000   47.663   14.724  ?   ?    60.133   11.090 0.000000 11.08983 
1 1 1  -10  -35   21 o   30.291   12.057   9.2473   12.556   0.0000   0.0000   9.2473   12.556  ?   ?    30.291   12.057 0.000000 12.05739 
1 1 1  -10  -35   22 o   21.287   9.3935  -0.5689   8.9646 -15.6576   15.636   6.8197   10.941   22.255   10.669   27.490   11.146 -5.235373 15.42953 
1 1 1  -10  -35   23 o   17.908   8.2208  -3.8575   7.6846   3.9640   15.330  -6.4823   8.8809   28.413   12.418   18.219   8.5249 10.19348 15.06283 
1 1 1  -10  -35   24 o   19.764   8.9792  -2.6503   8.8649  -1.0041   15.164  -3.5050   10.926   25.864   11.748   21.484   9.8401 4.379862 15.32462 
1 1 1  -10  -35   25 o   26.872   10.594   8.3199   9.6074   15.263   16.048   4.4413   11.994   33.133   13.475   25.810   11.134 7.323631 17.47954 
1 1 1  -10  -35   26 o   24.192   11.258  -3.6091   15.153  -3.6091   15.153   0.0000   0.0000   24.192   11.258  ?   ?  0.000000 11.25846 
1 1 1  -10  -35   27 o   41.109   13.759   29.796   15.253   29.796   15.253   0.0000   0.0000   41.109   13.759  ?   ?  0.000000 13.75915 
1 1 1  -10  -34    1 o  145.941   6.9512  246.950   23.189  221.798   33.483  270.135   32.147  137.199   10.731  151.993   9.2701 -14.79449 14.18055 
1 1 1  -10  -34    2 o   65.056   8.5893   50.030   12.497   44.284   17.218   56.427   18.167   60.102   12.884   68.261   12.050 -8.159222 17.64071 
1 1 1  -10  -34    3 o  137.415   6.9691  219.135   21.882  209.100   31.408  228.601   30.504  133.232   10.365  139.604   9.5898 -6.372360 14.12061 
1 1 1  -10  -34    4 o   85.289   7.6237   85.051   14.749   90.866   20.583   78.913   21.144   87.447   10.476   81.043   11.721 6.403488 15.72015 
1 1 1  -10  -34    5 o  172.860   9.4741  350.216   37.400   0.0000   0.0000  350.216   37.400  ?   ?   172.860   9.4741 0.000000 9.474114 
1 1 1  -10  -34    6 o   36.536   13.101   13.810   13.936   13.810   13.936   0.0000   0.0000   36.536   13.101  ?   ?  0.000000 13.10071 
1 1 1  -10  -34    7 o  128.592   9.7630  194.901   28.565  194.901   28.565   0.0000   0.0000  128.592   9.7630  ?   ?  0.000000 9.762990 
1 1 1  -10  -34    8 o  136.888   6.6328  217.659   20.752  243.757   30.930  196.294   27.986  143.935   9.4257  129.066   9.5258 14.86928 13.40093 
1 1 1  -10  -34    9 o  152.107   6.9735  269.200   24.252  260.623   34.804  277.295   33.812  148.366   10.297  153.344   9.6676 -4.977966 14.12388 
1 1 1  -10  -34   10 o   66.132   8.4576   51.916   12.529   20.704   16.702   92.079   18.946   42.407   14.399   88.029   9.5409 -45.62288 17.27271 
1 1 1  -10  -34   11 o   83.139   11.120   83.415   20.663   0.0000   0.0000   83.415   20.663  ?   ?    83.139   11.120 0.000000 11.12031 
1 1 1  -10  -34   12 o   48.044   13.371   28.845   15.265   28.845   15.265   0.0000   0.0000   48.044   13.371  ?   ?  0.000000 13.37096 
1 1 1  -10  -34   13 o   68.556   8.1516   55.858   12.561   76.426   17.720   35.087   17.807   79.729   9.9079   52.529   14.373 27.20023 17.45740 
1 1 1  -10  -34   14 o   91.363   10.251  100.685   21.099   0.0000   0.0000  100.685   21.099  ?   ?    91.363   10.251 0.000000 10.25054 
1 1 1  -10  -34   15 f   75.866   8.0402   68.519   13.771   70.837   22.938   67.213   17.219   74.579   13.929   74.229   10.404 0.3502350 17.38575 
1 1 1  -10  -34   16 o   96.412   7.6085  110.212   16.680  146.556   25.668   83.645   21.945  109.814   10.317   81.853   12.056 27.96124 15.86781 
1 1 1  -10  -34   17 o   46.012   14.257   27.514   16.586   27.514   16.586   0.0000   0.0000   46.012   14.257  ?   ?  0.000000 14.25706 
1 1 1  -10  -34   18 o   54.483   14.031   39.737   17.631   39.737   17.631   0.0000   0.0000   54.483   14.031  ?   ?  0.000000 14.03147 
1 1 1  -10  -34   19 o   66.826   8.0605   54.333   12.099   79.099   18.986   37.396   15.700   79.185   10.735   52.898   13.033 26.28658 16.88500 
1 1 1  -10  -34   20 o   25.381   10.245   4.6720   9.1967   10.307   14.013   0.4083   12.189   32.491   12.799   25.582   11.129 6.909132 16.96100 
1 1 1  -10  -34   21 o   58.974   12.303   46.844   16.094   0.0000   0.0000   46.844   16.094  ?   ?    58.974   12.303 0.000000 12.30293 
1 1 1  -10  -34   22 o   61.496   11.970   51.201   16.267   0.0000   0.0000   51.201   16.267  ?   ?    61.496   11.970 0.000000 11.96992 
1 1 1  -10  -34   23 o   12.584   6.2142 -13.4789   6.5124 -10.2338   11.804 -14.8989   7.8082   20.299   9.5996   14.048   6.9116 6.250514 11.82887 
1 1 1  -10  -34   24 o   25.554   10.429   5.4650   9.6538   4.4451   16.042   6.0441   12.087   29.193   12.732   27.582   11.502 1.611444 17.15871 
1 1 1  -10  -34   25 o   29.545   10.645   11.286   9.2144   25.034   13.875   0.4378   12.325   40.576   13.100   24.514   10.905 16.06156 17.04518 
1 1 1  -10  -34   26 o   26.276   10.539   7.3282   9.6658   14.214   16.241   3.5514   12.028   32.813   13.475   25.478   11.070 7.334625 17.43866 
1 1 1  -10  -34   27 o   32.300   13.450   14.414   16.493   14.414   16.493   0.0000   0.0000   32.300   13.450  ?   ?  0.000000 13.45018 
1 1 1  -10  -34   28 o   27.212   11.665   7.3103   13.010   7.3103   13.010   0.0000   0.0000   27.212   11.665  ?   ?  0.000000 11.66500 
1 1 1  -10  -33    1 o   77.679   11.098   71.952   19.201   0.0000   0.0000   71.952   19.201  ?   ?    77.679   11.098 0.000000 11.09763 
1 1 1  -10  -33    2 o  100.240   7.0935  116.759   16.195  108.491   22.983  124.913   22.825   95.785   10.646  103.090   9.7751 -7.305702 14.45324 
1 1 1  -10  -33    3 f   56.434   9.1764   37.966   11.464   37.768   15.621   38.196   16.878   55.566   12.559   55.758   13.376 -0.1914520 18.34812 
1 1 1  -10  -33    4 o   86.488   6.7084   86.961   13.197   95.678   20.352   80.637   17.335   90.002   10.035   82.718   9.3029 7.283340 13.68343 
1 1 1  -10  -33    5 o   52.851   8.2819   33.182   9.7047   43.708   15.479   26.365   12.457   60.015   11.671   46.468   11.703 13.54733 16.52772 
1 1 1  -10  -33    6 o  103.147   6.5177  123.451   15.333  136.652   23.811  114.100   20.041  107.767   9.7434   98.605   8.9637 9.161377 13.23939 
1 1 1  -10  -33    7 o   98.785   10.217  115.393   22.805  115.393   22.805   0.0000   0.0000   98.785   10.217  ?   ?  0.000000 10.21731 
1 1 1  -10  -33    8 o   30.681   12.080   6.7115   12.475   6.7115   12.475   0.0000   0.0000   30.681   12.080  ?   ?  0.000000 12.07968 
1 1 1  -10  -33    9 o  104.884   6.5263  127.795   15.614  157.113   24.000  106.276   20.561  115.645   9.1267   94.849   9.5874 20.79529 13.23690 
1 1 1  -10  -33   10 o  216.141   10.574  551.193   52.232   0.0000   0.0000  551.193   52.232  ?   ?   216.141   10.574 0.000000 10.57353 
1 1 1  -10  -33   11 f   54.824   12.979   37.303   16.058   37.303   16.058   0.0000   0.0000   54.824   12.979  ?   ?  0.000000 12.97909 
1 1 1  -10  -33   12 o   57.611   13.570   41.460   17.624   0.0000   0.0000   41.460   17.624  ?   ?    57.611   13.570 0.000000 13.56952 
1 1 1  -10  -33   13 o   76.076   11.762   70.424   19.852   0.0000   0.0000   70.424   19.852  ?   ?    76.076   11.762 0.000000 11.76222 
1 1 1  -10  -33   14 o  124.393   6.8902  180.565   19.572  167.735   27.277  194.180   28.099  118.663   10.124  127.945   9.6512 -9.281815 13.98697 
1 1 1  -10  -33   15 o   46.072   11.880   26.494   12.628   11.210   20.236   36.241   16.160   38.230   15.277   53.570   13.237 -15.33974 20.21399 
1 1 1  -10  -33   16 o   58.674   10.131   42.086   13.134   32.318   20.858   48.505   16.907   50.445   16.039   62.286   12.277 -11.84109 20.19901 
1 1 1  -10  -33   17 o   65.242   9.2716   51.556   13.477   54.416   21.445   49.689   17.326   64.688   14.785   62.750   12.484 1.937946 19.35056 
1 1 1  -10  -33   18 o  104.924   10.779  134.906   25.559  134.906   25.559   0.0000   0.0000  104.924   10.779  ?   ?  0.000000 10.77905 
1 1 1  -10  -33   19 f   46.000   14.226   27.701   16.523   27.701   16.523   0.0000   0.0000   46.000   14.226  ?   ?  0.000000 14.22618 
1 1 1  -10  -33   20 o   67.098   8.9265   55.261   13.390   68.563   21.265   46.521   17.237   72.186   13.341   59.357   13.026 12.82883 18.64580 
1 1 1  -10  -33   21 o   76.734   8.2311   71.831   14.253   90.938   22.314   58.662   18.525   83.844   11.947   66.677   12.580 17.16682 17.34918 
1 1 1  -10  -33   22 o   39.322   10.743   20.274   9.9573   25.052   18.114   18.205   11.920   42.781   14.974   37.320   12.150 5.461021 19.28313 
1 1 1  -10  -33   23 o   66.691   10.566   57.851   15.616   0.0000   0.0000   57.851   15.616  ?   ?    66.691   10.566 0.000000 10.56582 
1 1 1  -10  -33   24 f   92.311   7.3578  104.539   15.442  146.739   24.456   76.560   19.913  106.454   10.144   75.050   11.976 31.40330 15.69490 
1 1 1  -10  -33   25 o   55.180   15.032   47.305   19.527   47.305   19.527   0.0000   0.0000   55.180   15.032  ?   ?  0.000000 15.03203 
1 1 1  -10  -33   26 o   59.953   9.2266   47.295   12.275   49.981   19.462   45.520   15.818   55.910   14.911   55.706   12.673 0.2042351 19.56902 
1 1 1  -10  -33   27 o   26.843   10.113   8.7205   8.4741   6.0848   15.896   9.7668   10.016   28.947   12.649   28.306   10.914 0.6409397 16.70659 
1 1 1  -10  -33   28 o   36.032   14.139   21.096   17.042   21.096   17.042   0.0000   0.0000   36.032   14.139  ?   ?  0.000000 14.13901 
1 1 1  -10  -33   29 o   35.289   13.118   20.366   14.159   20.366   14.159   0.0000   0.0000   35.289   13.118  ?   ?  0.000000 13.11755 
1 1 1  -10  -32    1 o   99.265   9.8793  115.681   22.183   0.0000   0.0000  115.681   22.183  ?   ?    99.265   9.8793 0.000000 9.879343 
1 1 1  -10  -32    2 o  108.979   9.7157  139.159   24.018   0.0000   0.0000  139.159   24.018  ?   ?   108.979   9.7157 0.000000 9.715720 
1 1 1  -10  -32    3 o  176.500   6.8809  360.297   27.788  376.126   41.157  347.035   37.670  179.446   10.045  172.498   9.5635 6.948166 13.86944 
1 1 1  -10  -32    4 o  122.293   6.5003  173.089   18.158  186.106   27.426  162.930   24.229  126.136   9.5558  118.110   9.0166 8.026352 13.13822 
1 1 1  -10  -32    5 f  102.381   6.5400  121.500   15.269  131.191   23.284  114.186   20.226  105.715   9.7162   98.732   9.0363 6.983597 13.26871 
1 1 1  -10  -32    6 o  154.892   6.7008  277.685   23.737  280.152   35.131  275.613   32.199  154.683   9.9601  153.662   9.1825 1.020691 13.54698 
1 1 1  -10  -32    7 o  152.656   6.6745  269.797   23.301  287.686   34.532  254.843   31.572  156.809   9.6530  147.639   9.3767 9.170090 13.45747 
1 1 1  -10  -32    8 o  107.453   9.6582  135.716   23.537  135.716   23.537   0.0000   0.0000  107.453   9.6582  ?   ?  0.000000 9.658170 
1 1 1  -10  -32    9 o  201.132   10.676  475.417   49.051  475.417   49.051   0.0000   0.0000  201.132   10.676  ?   ?  0.000000 10.67632 
1 1 1  -10  -32   10 o   97.288   10.230  112.001   22.475  112.001   22.475   0.0000   0.0000   97.288   10.230  ?   ?  0.000000 10.23011 
1 1 1  -10  -32   11 o   28.777   10.809   7.3755   9.6635   3.2079   12.847   12.806   14.665   28.857   11.931   36.283   13.375 -7.426533 17.92298 
1 1 1  -10  -32   12 o  131.326   9.7321  203.160   29.091   0.0000   0.0000  203.160   29.091  ?   ?   131.326   9.7321 0.000000 9.732132 
1 1 1  -10  -32   13 o  253.136   11.398  760.272   65.971   0.0000   0.0000  760.272   65.971  ?   ?   253.136   11.398 0.000000 11.39764 
1 1 1  -10  -32   14 o  143.157   9.8216  242.185   32.037   0.0000   0.0000  242.185   32.037  ?   ?   143.157   9.8216 0.000000 9.821579 
1 1 1  -10  -32   15 o   43.798   10.148   23.515   9.9889   28.312   12.648   15.562   16.285   47.839   11.644   38.747   14.125 9.092354 18.30567 
1 1 1  -10  -32   16 o   88.016   7.7939   91.220   15.563   89.926   24.829   92.058   19.974   85.395   13.101   87.638   10.128 -2.243492 16.55959 
1 1 1  -10  -32   17 f  154.682   7.2302  280.120   25.568  302.483   37.702  261.077   34.789  159.003   10.400  147.714   10.339 11.28954 14.66499 
1 1 1  -10  -32   18 o  158.736   7.2013  295.622   26.137  330.333   38.752  266.655   35.401  165.900   10.239  148.864   10.440 17.03612 14.62301 
1 1 1  -10  -32   19 o   99.106   7.5538  116.285   17.033  108.344   26.320  122.008   22.341   93.044   12.668  100.449   9.8277 -7.405708 16.03339 
1 1 1  -10  -32   20 o   77.561   13.687   77.743   23.447   77.743   23.447   0.0000   0.0000   77.561   13.687  ?   ?  0.000000 13.68724 
1 1 1  -10  -32   21 o  130.781   7.0663  203.047   21.107  230.515   32.258  182.485   27.910  136.723   10.369  121.811   10.085 14.91108 14.46489 
1 1 1  -10  -32   22 o   73.094   7.6416   64.572   12.615   62.737   19.559   65.879   16.508   68.998   12.838   72.426   10.227 -3.428131 16.41354 
1 1 1  -10  -32   23 o   55.050   9.1772   38.075   11.174   35.820   19.079   39.252   13.786   50.090   15.249   54.716   11.363 -4.625553 19.01717 
1 1 1  -10  -32   24 o   21.811   9.6492  -1.2592   9.5179   0.0000   0.0000  -1.2592   9.5179  ?   ?    21.811   9.6492 0.000000 9.649223 
1 1 1  -10  -32   25 o   49.024   9.7031   31.331   10.519   25.708   18.505   34.016   12.785   42.073   15.095   50.047   11.399 -7.974087 18.91562 
1 1 1  -10  -32   26 o   32.292   10.309   13.805   8.6096   9.3516   14.195   16.396   10.829   30.821   12.620   34.754   11.593 -3.933758 17.13658 
1 1 1  -10  -32   27 o   45.583   10.084   28.264   10.258   48.954   15.094   10.508   13.983   59.052   11.564   30.875   12.570 28.17705 17.07982 
1 1 1  -10  -32   28 o   24.255   10.085   4.6332   9.2510   9.6347   15.344   1.7768   11.596   30.429   12.841   24.400   10.728 6.028875 16.73304 
1 1 1  -10  -32   29 o   40.640   14.734   28.831   17.685   28.831   17.685   0.0000   0.0000   40.640   14.734  ?   ?  0.000000 14.73376 
1 1 1  -10  -32   30 o   24.437   11.289  -2.0909   14.820  -2.0909   14.820   0.0000   0.0000   24.437   11.289  ?   ?  0.000000 11.28929 
1 1 1  -10  -31    1 o  216.193   7.5234  540.293   37.230  481.755   53.954  593.498   51.438  202.925   11.647  225.896   9.9574 -22.97101 15.32340 
1 1 1  -10  -31    2 o   71.582   8.6029   60.137   13.835   0.0000   0.0000   60.137   13.835  ?   ?    71.582   8.6029 0.000000 8.602942 
1 1 1  -10  -31    3 o  162.012   9.0845  305.216   33.605   0.0000   0.0000  305.216   33.605  ?   ?   162.012   9.0845 0.000000 9.084538 
1 1 1  -10  -31    4 o  157.457   6.6231  286.461   23.853  297.143   35.237  277.425   32.408  159.661   9.6727  154.378   9.1989 5.283218 13.34844 
1 1 1  -10  -31    5 o  178.543   6.8549  368.469   28.005  393.514   41.457  347.448   37.981  183.706   9.8805  172.661   9.6337 11.04482 13.79979 
1 1 1  -10  -31    6 o   70.660   7.0525   58.229   11.271   90.129   17.458   35.428   14.760   87.725   8.7999   53.944   12.220 33.78144 15.05849 
1 1 1  -10  -31    7 o  189.047   6.9933  413.439   30.255  422.719   44.147  405.221   41.546  190.198   10.162  186.348   9.7594 3.850311 14.08937 
1 1 1  -10  -31    8 o  198.730   7.1233  457.145   32.400  512.129   47.484  409.243   44.320  209.414   9.9192  186.982   10.380 22.43150 14.35751 
1 1 1  -10  -31    9 o   59.265   11.032   42.372   14.437   42.372   14.437   0.0000   0.0000   59.265   11.032  ?   ?  0.000000 11.03212 
1 1 1  -10  -31   10 o  170.888   10.011  342.064   39.046  342.064   39.046   0.0000   0.0000  170.888   10.011  ?   ?  0.000000 10.01087 
1 1 1  -10  -31   11 o  106.185   8.6526  131.950   20.880   0.0000   0.0000  131.950   20.880  ?   ?   106.185   8.6526 0.000000 8.652583 
1 1 1  -10  -31   12 o   61.161   7.3929   43.968   10.155   56.856   14.951   32.928   13.837   69.128   9.7011   51.858   11.893 17.27073 15.34816 
1 1 1  -10  -31   13 o  160.654   6.9752  299.557   25.628  299.855   36.752  299.274   35.755  159.660   10.093  159.614   9.8192 0.4649353E-01 14.08130 
1 1 1  -10  -31   14 o   21.884   9.9491  -6.2564   10.905   0.0000   0.0000  -6.2564   10.905  ?   ?    21.884   9.9491 0.000000 9.949094 
1 1 1  -10  -31   15 o   96.876   10.547  111.852   23.044   0.0000   0.0000  111.852   23.044  ?   ?    96.876   10.547 0.000000 10.54650 
1 1 1  -10  -31   16 o   82.074   7.5303   79.054   14.010   69.287   18.827   91.174   20.974   75.716   11.183   87.214   10.715 -11.49783 15.48780 
1 1 1  -10  -31   17 o   83.875   8.3803   83.114   15.898   72.805   24.171   90.974   21.106   76.310   14.343   86.964   10.820 -10.65400 17.96678 
1 1 1  -10  -31   18 o  147.365   7.1059  253.830   23.935  279.757   36.205  233.701   31.900  153.084   10.378  140.063   10.001 13.02100 14.41250 
1 1 1  -10  -31   19 o   53.239   10.476   34.926   12.330   50.786   20.704   26.209   15.349   62.860   14.641   45.704   13.626 17.15630 20.00063 
1 1 1  -10  -31   20 o   52.681   9.4984   34.003   11.049   41.297   17.723   29.365   14.131   56.589   13.790   48.022   12.659 8.567516 18.71967 
1 1 1  -10  -31   21 o   60.269   13.701   47.294   18.499   47.294   18.499   0.0000   0.0000   60.269   13.701  ?   ?  0.000000 13.70064 
1 1 1  -10  -31   22 o   65.578   8.8039   52.475   12.901  101.898   21.627   25.172   16.075   90.635   10.610   43.995   14.091 46.63943 17.63826 
1 1 1  -10  -31   23 o   52.384   9.6234   34.452   11.131   37.553   19.276   32.900   13.633   52.026   15.208   50.073   12.028 1.953041 19.38939 
1 1 1  -10  -31   24 o   61.352   8.8205   46.737   12.049   73.868   20.041   31.376   15.080   75.161   12.037   47.951   13.269 27.21044 17.91519 
1 1 1  -10  -31   25 o   80.437   10.695   83.491   19.234   0.0000   0.0000   83.491   19.234  ?   ?    80.437   10.695 0.000000 10.69544 
1 1 1  -10  -31   26 o   50.598   10.180   33.635   11.398   36.357   18.252   31.895   14.594   49.340   14.893   47.440   13.024 1.899940 19.78505 
1 1 1  -10  -31   27 o   42.745   14.693   27.562   17.403   27.562   17.403   0.0000   0.0000   42.745   14.693  ?   ?  0.000000 14.69298 
1 1 1  -10  -31   28 o   28.015   10.455   9.3962   9.0125   14.495   13.465   5.2579   12.131   33.218   12.694   26.976   11.403 6.241982 17.06314 
1 1 1  -10  -31   29 o   14.922   7.1139  -7.3001   6.7450   5.0762   11.503 -13.7852   8.3267   26.103   11.072   14.860   7.2754 11.24298 13.24833 
1 1 1  -10  -31   30 o   34.797   13.157   18.566   14.371   18.566   14.371   0.0000   0.0000   34.797   13.157  ?   ?  0.000000 13.15671 
1 1 1  -10  -31   31 f   32.229   12.831   15.198   14.222   15.198   14.222   0.0000   0.0000   32.229   12.831  ?   ?  0.000000 12.83128 
1 1 1  -10  -30    1 o   73.293   6.5718   62.354   10.925   81.495   17.816   50.819   13.830   83.389   9.4883   65.610   9.4689 17.77887 13.40480 
1 1 1  -10  -30    2 o   24.021   8.1230   6.1919   5.3156   1.3468   9.5284   8.3810   6.4048   24.415   10.199   27.390   8.9051 -2.974684 13.53994 
1 1 1  -10  -30    3 o   37.721   9.6768   17.112   8.4081   0.0000   0.0000   17.112   8.4081  ?   ?    37.721   9.6768 0.000000 9.676773 
1 1 1  -10  -30    4 o   81.436   8.3845   77.455   15.429   0.0000   0.0000   77.455   15.429  ?   ?    81.436   8.3845 0.000000 8.384542 
1 1 1  -10  -30    5 o  166.653   6.6931  320.667   25.519  368.900   38.060  281.275   34.395  178.172   9.3509  155.429   9.7015 22.74269 13.47435 
1 1 1  -10  -30    6 o   55.481   7.0202   36.069   8.7292   43.251   15.181   32.521   10.669   59.947   11.464   52.217   9.2519 7.730709 14.73194 
1 1 1  -10  -30    7 o   74.548   6.7023   64.612   11.332   67.444   17.916   62.723   14.630   75.395   10.663   73.040   8.9225 2.354538 13.90365 
1 1 1  -10  -30    8 f  222.179   10.885  577.080   55.271  577.080   55.271   0.0000   0.0000  222.179   10.885  ?   ?  0.000000 10.88469 
1 1 1  -10  -30    9 o  165.327   6.7656  316.064   25.588  326.412   37.693  307.219   34.847  167.197   9.8781  162.331   9.4043 4.866501 13.63887 
1 1 1  -10  -30   11 o  226.794   11.077  603.571   57.417  603.571   57.417   0.0000   0.0000  226.794   11.077  ?   ?  0.000000 11.07714 
1 1 1  -10  -30   12 o  116.897   6.5312  158.341   17.433  167.725   25.980  150.655   23.512  119.603   9.5546  113.431   9.1187 6.172028 13.20761 
1 1 1  -10  -30   13 o  191.232   7.0467  423.762   30.839  467.298   45.312  386.195   42.092  199.780   9.9249  181.482   10.158 18.29825 14.20163 
1 1 1  -10  -30   14 f   85.576   7.1798   85.415   13.955   86.864   20.363   84.133   19.163   85.448   10.624   84.215   10.129 1.233345 14.67917 
1 1 1  -10  -30   15 o  143.430   9.7369  241.830   31.826   0.0000   0.0000  241.830   31.826  ?   ?   143.430   9.7369 0.000000 9.736933 
1 1 1  -10  -30   16 o   95.199   10.520  107.857   22.576   0.0000   0.0000  107.857   22.576  ?   ?    95.199   10.520 0.000000 10.51981 
1 1 1  -10  -30   17 o   41.268   10.803   20.857   10.338   41.357   13.678  -6.4627   15.789   58.369   10.613   27.100   12.178 31.26915 16.15350 
1 1 1  -10  -30   18 o  137.117   7.2591  219.350   22.737  213.596   33.743  224.135   30.771  133.746   11.106  137.621   9.8178 -3.874710 14.82308 
1 1 1  -10  -30   19 o   46.271   12.042   26.642   12.895   41.278   20.086   16.381   16.818   56.885   15.138   39.402   14.356 17.48254 20.86237 
1 1 1  -10  -30   20 o   28.330   11.476   4.7536   11.588  -2.6176   18.122   9.8531   15.073   30.464   13.403   34.195   13.332 -3.731262 18.90454 
1 1 1  -10  -30   21 o   23.021   10.178  -2.5082   10.572  -0.8847   17.327  -3.4711   13.344   30.332   13.231   25.571   11.363 4.761866 17.44053 
1 1 1  -10  -30   22 o   98.227   10.998  118.631   24.340  118.631   24.340   0.0000   0.0000   98.227   10.998  ?   ?  0.000000 10.99775 
1 1 1  -10  -30   23 o   44.649   10.515   25.273   10.584   25.544   18.818   25.147   12.800   44.637   15.281   44.110   12.232 0.5267944 19.57365 
1 1 1  -10  -30   24 o   66.329   8.4110   53.700   12.502   47.697   18.387   58.862   17.050   59.609   13.738   67.901   11.354 -8.291466 17.82226 
1 1 1  -10  -30   25 o   48.681   13.150   32.196   15.019   0.0000   0.0000   32.196   15.019  ?   ?    48.681   13.150 0.000000 13.15049 
1 1 1  -10  -30   26 f   35.891   12.718   16.365   13.096   0.0000   0.0000   16.365   13.096  ?   ?    35.891   12.718 0.000000 12.71812 
1 1 1  -10  -30   27 o   28.205   10.141   9.3230   8.3565   16.491   13.731   5.1069   10.531   35.697   12.977   26.386   10.845 9.310965 16.91165 
1 1 1  -10  -30   28 o   76.675   8.1219   73.713   14.059  104.957   21.789   51.425   18.403   88.713   10.946   59.262   13.804 29.45114 17.61714 
1 1 1  -10  -30   29 o   73.155   8.2524   68.178   13.598   74.601   21.104   63.618   17.782   71.193   13.423   67.156   11.990 4.037437 17.99825 
1 1 1  -10  -30   30 o   48.642   9.6885   32.167   10.424   40.199   17.923   28.061   12.814   49.301   14.730   43.201   12.331 6.099953 19.21040 
1 1 1  -10  -30   31 o   36.346   14.157   21.208   16.982   21.208   16.982   0.0000   0.0000   36.346   14.157  ?   ?  0.000000 14.15718 
1 1 1  -10  -30   32 o   49.537   15.151   44.177   18.805   44.177   18.805   0.0000   0.0000   49.537   15.151  ?   ?  0.000000 15.15110 
1 1 1  -10  -29    1 o  157.816   6.5897  287.099   23.788  338.483   35.716  246.135   31.891  170.954   9.1469  145.618   9.6068 25.33522 13.26490 
1 1 1  -10  -29    2 o  210.763   7.1947  512.229   34.711  604.768   51.188  433.448   47.229  228.468   9.7961  193.137   10.709 35.33055 14.51362 
1 1 1  -10  -29    3 o  277.327   8.1870  888.077   51.992  1028.27   75.665  762.677   71.562  297.530   11.113  255.810   12.239 41.71992 16.53119 
1 1 1  -10  -29    4 o  264.475   11.173  813.377   67.589   0.0000   0.0000  813.377   67.589  ?   ?   264.475   11.173 0.000000 11.17310 
1 1 1  -10  -29    5 o  213.539   10.028  529.452   48.951   0.0000   0.0000  529.452   48.951  ?   ?   213.539   10.028 0.000000 10.02776 
1 1 1  -10  -29    6 o   65.115   6.8019   49.380   10.004   50.569   16.374   48.671   12.636   65.030   11.399   64.298   8.8038 0.7321014 14.40281 
1 1 1  -10  -29    7 o  151.393   9.8686  266.892   34.063  266.892   34.063   0.0000   0.0000  151.393   9.8686  ?   ?  0.000000 9.868557 
1 1 1  -10  -29    8 o  181.284   6.8118  379.457   28.258  491.452   41.999  286.820   38.197  205.831   8.9220  156.694   10.698 49.13669 13.93004 
1 1 1  -10  -29    9 o  132.967   8.6762  205.579   26.302   0.0000   0.0000  205.579   26.302  ?   ?   132.967   8.6762 0.000000 8.676196 
1 1 1  -10  -29   10 f  134.937   6.5101  210.471   20.079  209.023   30.056  211.637   26.983  133.746   9.8723  134.852   8.7762 -1.106033 13.20926 
1 1 1  -10  -29   11 o  176.815   10.202  365.271   41.178  365.271   41.178   0.0000   0.0000  176.815   10.202  ?   ?  0.000000 10.20226 
1 1 1  -10  -29   12 o  183.857   10.312  395.395   43.289  395.395   43.289   0.0000   0.0000  183.857   10.312  ?   ?  0.000000 10.31209 
1 1 1  -10  -29   13 o   66.241   7.1495   51.316   10.685   56.434   17.115   48.048   13.678   68.570   11.280   63.535   9.6978 5.035286 14.87545 
1 1 1  -10  -29   14 o   23.020   8.7672   4.3309   6.4095   18.827   10.244  -4.9952   8.2166   39.492   10.939   18.951   8.6236 20.54025 13.92973 
1 1 1  -10  -29   15 o   48.941   9.5668   28.866   10.349   11.145   14.960   45.126   14.330   35.465   13.420   61.257   10.588 -25.79195 17.09390 
1 1 1  -10  -29   16 o   51.681   12.491   32.841   14.634   0.0000   0.0000   32.841   14.634  ?   ?    51.681   12.491 0.000000 12.49145 
1 1 1  -10  -29   17 o   45.186   12.941   24.936   14.090   0.0000   0.0000   24.936   14.090  ?   ?    45.186   12.941 0.000000 12.94110 
1 1 1  -10  -29   18 o  163.183   6.9115  309.487   25.796  321.201   37.404  298.862   35.624  165.053   9.9314  159.247   9.8059 5.806778 13.95669 
1 1 1  -10  -29   19 o   93.335   7.5725  102.064   16.064  119.519   23.093   85.700   22.360  100.216   10.193   84.099   11.932 16.11703 15.69357 
1 1 1  -10  -29   20 o   53.498   10.510   35.011   12.430   28.297   17.658   41.605   17.499   47.820   14.692   57.556   13.498 -9.735874 19.95126 
1 1 1  -10  -29   21 o   47.233   11.896   27.873   12.872   44.833   20.005   15.890   16.816   59.154   14.792   38.965   14.329 20.18831 20.59442 
1 1 1  -10  -29   22 o   44.829   11.943   25.277   12.493   30.054   19.509   21.956   16.267   48.682   15.516   42.573   14.208 6.108971 21.03840 
1 1 1  -10  -29   23 o  109.145   10.641  145.421   26.286  145.421   26.286   0.0000   0.0000  109.145   10.641  ?   ?  0.000000 10.64066 
1 1 1  -10  -29   24 o   22.790   10.055  -1.8856   10.270   33.278   17.263 -21.1478   12.777   50.042   14.322   18.850   9.1816 31.19211 17.01236 
1 1 1  -10  -29   25 o   76.242   8.1039   70.407   13.947   75.942   21.811   66.578   18.141   76.275   12.935   72.360   11.306 3.914932 17.17972 
1 1 1  -10  -29   26 o   64.482   8.3974   51.136   12.119   51.751   20.207   50.791   15.144   60.968   14.642   62.875   10.902 -1.906105 18.25510 
1 1 1  -10  -29   27 o   62.551   11.910   52.076   16.455   0.0000   0.0000   52.076   16.455  ?   ?    62.551   11.910 0.000000 11.91001 
1 1 1  -10  -29   28 o   25.750   10.440   5.2407   9.5985   13.604   15.880   0.4261   12.049   34.513   13.616   25.029   10.973 9.483477 17.48706 
1 1 1  -10  -29   29 o   49.665   9.6481   32.425   10.589   37.535   18.327   29.865   12.973   49.322   14.932   45.972   12.134 3.350315 19.24055 
1 1 1  -10  -29   30 o   72.860   13.526   78.335   21.761   78.335   21.761   0.0000   0.0000   72.860   13.526  ?   ?  0.000000 13.52641 
1 1 1  -10  -29   31 o   15.818   7.4726  -6.4209   7.1163  -5.6170   14.098  -6.6958   8.2437   23.361   10.867   17.184   8.0948 6.176889 13.55086 
1 1 1  -10  -29   32 o   55.957   12.558   47.594   15.713   0.0000   0.0000   47.594   15.713  ?   ?    55.957   12.558 0.000000 12.55836 
1 1 1  -10  -29   33 o   46.224   14.496   37.512   17.090   37.512   17.090   0.0000   0.0000   46.224   14.496  ?   ?  0.000000 14.49566 
1 1 1  -10  -28    1 o  202.449   10.603  475.178   49.037  475.178   49.037   0.0000   0.0000  202.449   10.603  ?   ?  0.000000 10.60301 
1 1 1  -10  -28    2 o  277.320   8.1922  887.044   52.024  1005.50   75.644  780.723   71.664  294.483   11.226  259.190   12.094 35.29276 16.50118 
1 1 1  -10  -28    3 o   89.991   6.3466   93.595   13.009  100.829   20.307   88.561   16.942   92.939   9.6728   87.219   8.5845 5.720161 12.93278 
1 1 1  -10  -28    4 o  207.982   7.1743  498.618   34.155  559.649   50.247  446.201   46.567  219.790   9.9987  196.115   10.395 23.67529 14.42317 
1 1 1  -10  -28    5 o  146.164   8.7455  247.443   29.170   0.0000   0.0000  247.443   29.170  ?   ?   146.164   8.7455 0.000000 8.745492 
1 1 1  -10  -28    7 o   39.202   8.5230   18.426   7.4406   26.607   13.136   14.561   9.0285   46.955   12.121   35.202   10.440 11.75316 15.99715 
1 1 1  -10  -28    8 o  203.024   9.7970  478.480   45.463   0.0000   0.0000  478.480   45.463  ?   ?   203.024   9.7970 0.000000 9.796975 
1 1 1  -10  -28    9 o  207.967   7.1536  499.302   34.054  598.953   50.112  413.791   46.420  227.156   9.6450  188.420   10.792 38.73642 14.47388 
1 1 1  -10  -28   10 f  147.465   6.4567  251.036   21.774  288.322   32.233  219.739   29.531  157.560   8.9608  137.379   9.4342 20.18111 13.01158 
1 1 1  -10  -28   11 o  134.570   6.3597  209.166   19.564  254.536   29.120  171.839   26.413  148.033   8.6181  121.327   9.5739 26.70539 12.88141 
1 1 1  -10  -28   12 o  177.887   6.7659  365.638   27.541  439.278   40.473  302.134   37.584  194.391   9.1076  160.821   10.248 33.57022 13.71006 
1 1 1  -10  -28   13 o  142.162   9.8620  236.233   31.941  236.233   31.941   0.0000   0.0000  142.162   9.8620  ?   ?  0.000000 9.862017 
1 1 1  -10  -28   14 o  176.763   6.8777  361.489   27.817  392.048   40.770  334.875   38.048  183.255   9.7398  169.293   9.8463 13.96162 13.84965 
1 1 1  -10  -28   15 o   80.340   6.6901   75.073   12.210   76.096   18.989   74.351   15.942   80.031   10.612   79.509   8.8988 0.5214310 13.84898 
1 1 1  -10  -28   16 o  161.980   6.7754  303.851   25.104  317.372   36.122  291.221   34.912  164.709   9.6083  157.723   9.7026 6.986099 13.65507 
1 1 1  -10  -28   17 o  163.618   9.8653  314.010   36.831   0.0000   0.0000  314.010   36.831  ?   ?   163.618   9.8653 0.000000 9.865286 
1 1 1  -10  -28   18 o   54.290   13.828   36.534   17.255   0.0000   0.0000   36.534   17.255  ?   ?    54.290   13.828 0.000000 13.82830 
1 1 1  -10  -28   19 o   88.124   7.4672   90.855   14.943   81.730   20.749  100.688   21.539   82.471   11.269   91.968   10.398 -9.497147 15.33372 
1 1 1  -10  -28   20 o   30.964   10.657   10.426   9.1572   8.0056   13.101   12.738   12.805   31.910   12.433   35.008   12.557 -3.098101 17.67097 
1 1 1  -10  -28   21 f  147.816   7.0847  254.835   23.937  228.543   34.477  279.306   33.261  138.306   10.964  153.737   9.4837 -15.43170 14.49616 
1 1 1  -10  -28   22 o   88.396   8.1624   92.381   16.354   99.561   24.887   86.925   21.695   90.104   12.375   84.478   11.501 5.625183 16.89443 
1 1 1  -10  -28   23 o  113.837   9.5766  155.147   24.760   0.0000   0.0000  155.147   24.760  ?   ?   113.837   9.5766 0.000000 9.576580 
1 1 1  -10  -28   24 o   38.286   14.785   14.362   18.401   14.362   18.401   0.0000   0.0000   38.286   14.785  ?   ?  0.000000 14.78510 
1 1 1  -10  -28   25 o   64.615   8.5971   50.727   12.419   36.033   18.383   63.063   16.844   51.878   14.757   71.165   10.652 -19.28748 18.19977 
1 1 1  -10  -28   26 o   77.736   8.1229   73.176   14.262   73.249   22.227   73.125   18.595   74.494   13.513   76.106   10.974 -1.612305 17.40824 
1 1 1  -10  -28   27 o   29.105   10.969   8.7962   9.9721   4.7132   16.465   11.161   12.532   31.051   13.212   32.293   12.268 -1.241533 18.02939 
1 1 1  -10  -28   28 o   35.907   12.679   16.402   13.006   0.0000   0.0000   16.402   13.006  ?   ?    35.907   12.679 0.000000 12.67890 
1 1 1  -10  -28   29 o   38.320   14.402   19.492   17.164   19.492   17.164   0.0000   0.0000   38.320   14.402  ?   ?  0.000000 14.40226 
1 1 1  -10  -28   30 o   46.384   10.071   28.735   10.401   37.172   15.417   21.687   14.090   50.518   13.177   38.918   13.225 11.59924 18.66871 
1 1 1  -10  -28   31 o   38.362   12.702   21.592   13.005   0.0000   0.0000   21.592   13.005  ?   ?    38.362   12.702 0.000000 12.70157 
1 1 1  -10  -28   32 o   61.183   8.8905   49.339   12.105   47.708   18.411   50.581   16.066   54.260   14.517   58.584   12.352 -4.324711 19.06097 
1 1 1  -10  -28   33 o   34.510   10.941   17.279   9.7106   5.7439   15.075   25.461   12.696   28.121   12.302   40.549   12.458 -12.42838 17.50801 
1 1 1  -10  -28   34 o   40.107   14.150   28.165   16.197   28.165   16.197   0.0000   0.0000   40.107   14.150  ?   ?  0.000000 14.14994 
1 1 1  -10  -27    1 o   29.272   11.312   6.3873   10.776   6.3873   10.776   0.0000   0.0000   29.272   11.312  ?   ?  0.000000 11.31163 
1 1 1  -10  -27    2 o  165.238   9.8855  316.153   37.275  316.153   37.275   0.0000   0.0000  165.238   9.8855  ?   ?  0.000000 9.885482 
1 1 1  -10  -27    3 o  112.168   6.2328  145.056   15.964  160.637   24.038  132.761   21.353  117.709   8.9758  106.974   8.7845 10.73511 12.55918 
1 1 1  -10  -27    4 f  132.805   6.4111  203.249   19.461  236.001   29.405  177.722   25.959  142.777   9.0301  123.792   9.2136 18.98466 12.90091 
1 1 1  -10  -27    5 o  290.008   12.371  977.307   82.059  977.307   82.059   0.0000   0.0000  290.008   12.371  ?   ?  0.000000 12.37135 
1 1 1  -10  -27    6 o   19.311   8.0552   0.8220   5.9302   0.0000   0.0000   0.8220   5.9302  ?   ?    19.311   8.0552 0.000000 8.055210 
1 1 1  -10  -27    7 o  153.500   8.8663  272.810   31.067   0.0000   0.0000  272.810   31.067  ?   ?   153.500   8.8663 0.000000 8.866309 
1 1 1  -10  -27    8 o  256.008   7.7995  756.144   45.721  918.600   66.463  610.206   62.994  281.528   10.316  228.896   12.047 52.63269 15.86040 
1 1 1  -10  -27    9 o  317.352   8.8183  1164.14   64.092  1423.61   92.643  925.958   88.760  349.931   11.565  281.267   13.808 68.66476 18.01111 
1 1 1  -10  -27   10 o   54.067   8.7428   34.621   10.467   0.0000   0.0000   34.621   10.467  ?   ?    54.067   8.7428 0.000000 8.742758 
1 1 1  -10  -27   11 o  112.691   6.2487  146.671   16.080  159.564   24.070  136.280   21.608  117.090   9.0373  108.204   8.7866 8.885521 12.60465 
1 1 1  -10  -27   12 o  219.833   7.3073  558.267   36.774  632.661   53.532  491.785   50.605  233.250   10.035  205.360   10.787 27.88997 14.73283 
1 1 1  -10  -27   13 o  107.555   6.3729  133.798   15.643  145.369   23.939  125.175   20.665  111.547   9.4504  103.592   8.7846 7.954712 12.90269 
1 1 1  -10  -27   14 o   84.715   10.380   84.754   19.737   84.754   19.737   0.0000   0.0000   84.715   10.380  ?   ?  0.000000 10.37975 
1 1 1  -10  -27   15 f  111.105   6.4405  142.895   16.334  177.544   24.791  116.316   21.713  123.392   8.8224   99.561   9.6334 23.83168 13.06287 
1 1 1  -10  -27   16 o  117.960   6.4347  161.086   17.335  169.864   25.279  153.295   23.816  120.526   9.2191  114.480   9.1510 6.046463 12.98972 
1 1 1  -10  -27   17 o  157.299   6.8852  286.586   24.768  301.294   35.507  272.648   34.566  160.486   9.6964  152.561   9.9374 7.925400 13.88428 
1 1 1  -10  -27   18 o   38.588   12.833   16.853   13.272   0.0000   0.0000   16.853   13.272  ?   ?    38.588   12.833 0.000000 12.83309 
1 1 1  -10  -27   19 o  152.508   9.7781  273.138   34.006   0.0000   0.0000  273.138   34.006  ?   ?   152.508   9.7781 0.000000 9.778089 
1 1 1  -10  -27   20 o   88.426   7.4875   91.451   15.035   76.621   20.923  107.286   21.620   79.663   11.815   95.105   10.069 -15.44156 15.52337 
1 1 1  -10  -27   21 o   55.530   8.4317   36.766   10.397   41.666   14.293   31.261   15.150   58.480   11.067   50.193   13.048 8.286678 17.10901 
1 1 1  -10  -27   22 f  192.735   7.4435  433.483   32.826  433.720   47.938  433.275   45.043  190.797   11.007  191.137   10.318 -0.3398285 15.08675 
1 1 1  -10  -27   23 o   50.950   10.805   32.027   12.228   55.649   20.455   18.891   15.254   66.421   13.882   40.372   13.759 26.04910 19.54518 
1 1 1  -10  -27   24 o  105.731   7.5271  131.758   18.125  155.571   27.387  113.198   24.178  113.434   10.657   96.386   11.147 17.04726 15.42151 
1 1 1  -10  -27   25 o   46.888   14.131   28.309   16.440   28.309   16.440   0.0000   0.0000   46.888   14.131  ?   ?  0.000000 14.13075 
1 1 1  -10  -27   26 o   50.157   10.814   31.886   12.067   43.862   19.434   24.371   15.395   57.150   14.738   43.453   13.775 13.69658 20.17365 
1 1 1  -10  -27   27 o   52.438   9.8211   34.564   11.372   63.195   19.380   19.527   14.045   69.659   12.600   39.255   13.204 30.40396 18.25074 
1 1 1  -10  -27   28 o  101.767   11.582  133.290   26.541  133.290   26.541   0.0000   0.0000  101.767   11.582  ?   ?  0.000000 11.58236 
1 1 1  -10  -27   29 o   46.514   12.923   29.924   14.273   0.0000   0.0000   29.924   14.273  ?   ?    46.514   12.923 0.000000 12.92328 
1 1 1  -10  -27   30 o   49.610   9.4593   31.840   10.365   44.525   15.258   20.968   14.125   57.040   12.047   38.946   13.241 18.09383 17.90113 
1 1 1  -10  -27   31 o   47.573   10.267   30.415   10.868   33.360   16.742   28.270   14.288   46.804   14.292   43.899   13.161 2.905575 19.42831 
1 1 1  -10  -27   32 f   49.009   9.3941   31.970   10.170   37.507   16.736   28.729   12.806   48.932   14.132   44.292   12.217 4.639874 18.68065 
1 1 1  -10  -27   33 f   56.354   9.2036   42.373   11.480   44.375   17.525   40.868   15.194   52.524   14.212   51.872   12.845 0.6514053 19.15685 
1 1 1  -10  -27   34 o   86.589   7.6762   96.040   15.080  110.855   22.275   83.506   20.488   88.032   11.298   74.957   12.353 13.07499 16.74032 
1 1 1  -10  -27   35 o   50.772   13.260   42.266   15.599   42.266   15.599   0.0000   0.0000   50.772   13.260  ?   ?  0.000000 13.26005 
1 1 1  -10  -26    1 f  130.171   6.4059  195.125   19.057  231.007   28.654  166.662   25.519  141.384   8.8855  119.937   9.3555 21.44702 12.90258 
1 1 1  -10  -26    2 o  183.340   10.268  388.783   42.985  388.783   42.985   0.0000   0.0000  183.340   10.268  ?   ?  0.000000 10.26832 
1 1 1  -10  -26    3 o   30.566   11.781   7.0644   11.668   7.0644   11.668   0.0000   0.0000   30.566   11.781  ?   ?  0.000000 11.78133 
1 1 1  -10  -26    4 o  316.637   12.996  1163.23   94.136  1163.23   94.136   0.0000   0.0000  316.637   12.996  ?   ?  0.000000 12.99622 
1 1 1  -10  -26    5 o   92.301   6.4375   98.392   13.536   88.810   20.863  105.358   17.788   87.058   10.677   95.311   8.2215 -8.252464 13.47543 
1 1 1  -10  -26    6 o  161.245   9.0444  300.661   33.298   0.0000   0.0000  300.661   33.298  ?   ?   161.245   9.0444 0.000000 9.044374 
1 1 1  -10  -26    7 o  212.001   9.9970  520.166   48.449   0.0000   0.0000  520.166   48.449  ?   ?   212.001   9.9970 0.000000 9.996965 
1 1 1  -10  -26    8 o  302.117   12.110  1060.13   83.703   0.0000   0.0000  1060.13   83.703  ?   ?   302.117   12.110 0.000000 12.11011 
1 1 1  -10  -26    9 o  132.202   6.4005  201.496   19.340  276.727   29.416  144.214   25.668  154.701   8.3251  111.224   10.180 43.47678 13.15027 
1 1 1  -10  -26   10 o  168.174   6.7208  326.036   25.859  351.527   38.336  304.756   35.027  174.123   9.6416  162.124   9.4655 11.99927 13.51135 
1 1 1  -10  -26   11 o  198.949   7.0444  456.485   32.077  551.429   47.166  374.781   43.754  218.169   9.4530  179.501   10.681 38.66838 14.26354 
1 1 1  -10  -26   12 o  109.598   6.3226  138.737   15.818  160.126   24.468  123.379   20.733  117.308   9.1713  102.935   8.8728 14.37235 12.76085 
1 1 1  -10  -26   13 o   76.762   10.765   69.747   18.424   69.747   18.424   0.0000   0.0000   76.762   10.765  ?   ?  0.000000 10.76549 
1 1 1  -10  -26   14 o  127.423   6.4089  187.572   18.661  226.696   28.203  157.103   24.888  139.648   8.8553  116.031   9.4381 23.61718 12.94198 
1 1 1  -10  -26   15 o  134.742   9.8160  212.014   30.113  212.014   30.113   0.0000   0.0000  134.742   9.8160  ?   ?  0.000000 9.816008 
1 1 1  -10  -26   16 o  107.690   9.5070  135.771   23.229  135.771   23.229   0.0000   0.0000  107.690   9.5070  ?   ?  0.000000 9.507016 
1 1 1  -10  -26   17 o  117.836   6.4492  160.721   17.355  171.719   26.119  152.026   23.223  121.147   9.4801  114.075   8.9519 7.071274 13.03873 
1 1 1  -10  -26   18 o   43.995   10.634   23.513   10.605   22.065   14.330   25.266   15.767   43.113   13.233   45.906   13.839 -2.792820 19.14812 
1 1 1  -10  -26   19 o  152.646   9.7930  273.049   34.088   0.0000   0.0000  273.049   34.088  ?   ?   152.646   9.7930 0.000000 9.792968 
1 1 1  -10  -26   20 o   80.952   11.235   78.449   20.288   0.0000   0.0000   78.449   20.288  ?   ?    80.952   11.235 0.000000 11.23484 
1 1 1  -10  -26   21 o   96.948   6.8469  109.446   15.119   97.279   21.303  121.795   21.461   90.407   10.472  101.647   9.3134 -11.24022 14.01468 
1 1 1  -10  -26   22 o   18.710   8.6627  -7.1425   8.7970 -12.6266   11.259   1.4532   14.096   19.839   9.3801   29.004   12.277 -9.165281 15.45053 
1 1 1  -10  -26   23 o  113.955   7.2001  151.729   18.713  161.787   28.989  144.543   24.502  116.251   11.009  110.327   9.7891 5.923744 14.73161 
1 1 1  -10  -26   24 o  112.562   7.4283  148.631   19.061  112.302   28.503  178.021   25.637   95.279   13.421  122.513   9.1953 -27.23396 16.26875 
1 1 1  -10  -26   25 o   36.654   11.635   16.194   10.980   15.053   15.505   17.341   15.551   37.581   13.770   39.137   13.860 -1.556549 19.53705 
1 1 1  -10  -26   26 o   24.169   11.306 -13.0620   15.603 -13.0620   15.603   0.0000   0.0000   24.169   11.306  ?   ?  0.000000 11.30586 
1 1 1  -10  -26   27 o   77.850   13.181   78.363   22.686   78.363   22.686   0.0000   0.0000   77.850   13.181  ?   ?  0.000000 13.18142 
1 1 1  -10  -26   28 o   98.145   11.490  122.178   25.363  122.178   25.363   0.0000   0.0000   98.145   11.490  ?   ?  0.000000 11.49007 
1 1 1  -10  -26   29 o   20.497   9.1366  -2.2012   8.6963  -6.6443   14.285   0.4151   10.962   24.485   11.228   24.394   10.583 0.9066582E-01 15.42986 
1 1 1  -10  -26   30 o   58.975   12.155   46.913   15.886   0.0000   0.0000   46.913   15.886  ?   ?    58.975   12.155 0.000000 12.15493 
1 1 1  -10  -26   31 o   88.177   7.4115   95.423   14.843   98.864   22.344   92.705   19.858   85.840   11.655   84.212   10.515 1.627335 15.69759 
1 1 1  -10  -26   32 f   30.981   10.234   12.583   8.4446   2.0036   14.610   17.890   10.348   27.295   12.020   36.004   11.278 -8.708885 16.48269 
1 1 1  -10  -26   33 o   33.914   11.155   16.043   10.036   8.1611   15.170   22.178   13.384   30.018   12.723   38.567   12.888 -8.548922 18.11026 
1 1 1  -10  -26   34 o   47.036   10.391   30.889   10.905   23.897   16.328   36.519   14.652   38.699   14.138   48.858   12.896 -10.15852 19.13609 
1 1 1  -10  -26   35 o   23.585   10.050   3.6362   9.5538   11.114   13.820  -3.2077   13.222   30.152   12.411   23.209   10.701 6.942104 16.38742 
1 1 1  -10  -26   36 o   40.471   12.621   26.959   12.975   26.959   12.975   0.0000   0.0000   40.471   12.621  ?   ?  0.000000 12.62132 
1 1 1  -10  -25    1 o  213.458   7.2494  524.084   35.423  580.747   52.065  475.255   48.333  224.353   10.149  202.871   10.427 21.48169 14.55146 
1 1 1  -10  -25    2 o  373.542   9.9746  1607.88   85.339  1624.00  122.680  1592.77  118.789  374.363   14.321  370.830   13.998 3.532867 20.02643 
1 1 1  -10  -25    3 o  263.824   11.765  804.776   70.973  804.776   70.973   0.0000   0.0000  263.824   11.765  ?   ?  0.000000 11.76456 
1 1 1  -10  -25    4 o  326.408   13.226  1234.29   98.761  1234.29   98.761   0.0000   0.0000  326.408   13.226  ?   ?  0.000000 13.22590 
1 1 1  -10  -25    5 o  149.999   8.9634  259.957   30.681   0.0000   0.0000  259.957   30.681  ?   ?   149.999   8.9634 0.000000 8.963428 
1 1 1  -10  -25    6 o  184.370   6.8838  391.260   29.044  454.243   42.952  338.200   39.423  198.322   9.4747  170.962   10.104 27.35960 13.85133 
1 1 1  -10  -25    7 o  186.754   6.9436  401.545   29.675  443.954   43.662  365.137   40.455  195.974   9.7493  177.645   9.9740 18.32870 13.94742 
1 1 1  -10  -25    8 o  131.848   6.4364  200.296   19.395  251.207   29.241  160.302   25.917  147.406   8.6918  117.486   9.7094 29.91982 13.03150 
1 1 1  -10  -25    9 o  158.637   8.9653  291.088   32.471   0.0000   0.0000  291.088   32.471  ?   ?   158.637   8.9653 0.000000 8.965297 
1 1 1  -10  -25   10 o  181.756   6.8584  380.615   28.525  424.350   42.110  343.529   38.777  191.466   9.6248  172.176   9.8657 19.29041 13.78286 
1 1 1  -10  -25   11 o  226.980   7.4031  593.946   38.470  728.229   56.322  476.506   52.671  250.830   9.8137  202.452   11.395 48.37897 15.03832 
1 1 1  -10  -25   12 o  119.227   6.3995  164.022   17.427  216.295   26.562  124.517   23.092  136.647   8.5218  103.301   9.8710 33.34586 13.04060 
1 1 1  -10  -25   13 o  133.405   6.4198  205.328   19.576  253.400   29.671  168.273   26.050  147.842   8.7943  120.235   9.5287 27.60610 12.96671 
1 1 1  -10  -25   14 o  454.554   16.861  2448.30  175.398  2448.30  175.398   0.0000   0.0000  454.554   16.861  ?   ?  0.000000 16.86139 
1 1 1  -10  -25   15 o   59.254   7.1673   41.082   9.5383   62.931   16.266   29.632   11.775   72.994   9.9821   49.568   10.678 23.42564 14.61733 
1 1 1  -10  -25   16 o   58.286   12.250   41.166   15.848   41.166   15.848   0.0000   0.0000   58.286   12.250  ?   ?  0.000000 12.25049 
1 1 1  -10  -25   17 o  230.108   10.997  619.191   57.844  619.191   57.844   0.0000   0.0000  230.108   10.997  ?   ?  0.000000 10.99731 
1 1 1  -10  -25   18 o  320.415   9.0765  1193.34   66.603  1150.27   95.579  1234.00   92.860  312.037   13.393  323.809   12.533 -11.77179 18.34257 
1 1 1  -10  -25   19 o  149.588   6.8257  259.071   23.345  256.639   32.993  261.510   33.037  148.111   9.7716  149.540   9.6892 -1.429901 13.76099 
1 1 1  -10  -25   20 o  145.577   6.7036  245.478   22.312  259.018   32.020  232.700   31.106  148.796   9.4358  140.926   9.6874 7.869980 13.52328 
1 1 1  -10  -25   21 o  137.675   9.7982  222.647   30.722   0.0000   0.0000  222.647   30.722  ?   ?   137.675   9.7982 0.000000 9.798186 
1 1 1  -10  -25   22 o   27.311   10.739   5.2764   9.8497  -1.2431   13.043   13.929   15.026   26.659   11.555   37.213   13.568 -10.55389 17.82149 
1 1 1  -10  -25   23 o  147.303   6.7444  252.117   22.715  244.002   32.526  259.843   31.735  143.780   9.9289  148.628   9.3617 -4.848511 13.64643 
1 1 1  -10  -25   24 o   55.022   10.997   37.123   13.386   40.735   20.621   34.493   17.597   56.631   15.456   52.375   14.271 4.256561 21.03633 
1 1 1  -10  -25   25 o  164.952   7.1192  318.047   26.857  326.824   38.726  309.912   37.279  165.512   10.257  161.231   10.137 4.280792 14.42110 
1 1 1  -10  -25   26 o   35.704   12.049   14.845   11.695 -11.5461   18.043   33.965   15.358   27.087   12.493   51.627   12.990 -24.53971 18.02236 
1 1 1  -10  -25   27 o   28.688   12.589  -1.3561   15.894  -1.3561   15.894   0.0000   0.0000   28.688   12.589  ?   ?  0.000000 12.58862 
1 1 1  -10  -25   28 o   88.325   11.748   98.476   23.197   98.476   23.197   0.0000   0.0000   88.325   11.748  ?   ?  0.000000 11.74752 
1 1 1  -10  -25   30 o   19.489   8.7848  -3.0934   8.2885 -18.6078   13.521   6.2461   10.491   20.007   9.6745   27.493   10.995 -7.486460 14.64564 
1 1 1  -10  -25   31 o   84.775   9.6775   91.181   18.471   0.0000   0.0000   91.181   18.471  ?   ?    84.775   9.6775 0.000000 9.677526 
1 1 1  -10  -25   32 o   32.967   10.889   14.271   9.5605   14.355   14.941   14.214   12.441   34.320   13.304   33.488   12.324 0.8322220 18.13468 
1 1 1  -10  -25   33 o   37.036   10.991   19.024   10.005   0.0001   15.028   34.166   13.408   26.644   11.934   48.966   12.032 -22.32237 16.94680 
1 1 1  -10  -25   34 o   31.797   10.454   13.786   8.8145   22.094   12.118   4.4541   12.844   38.734   12.214   26.818   11.545 11.91667 16.80694 
1 1 1  -10  -25   35 o   28.063   10.118   10.139   8.3262   10.995   11.143   9.0573   12.529   29.624   11.488   28.902   11.848 0.7221012 16.50280 
1 1 1  -10  -25   36 o   27.103   11.129   8.0041   11.076   8.0041   11.076   0.0000   0.0000   27.103   11.129  ?   ?  0.000000 11.12852 
1 1 1  -10  -25   37 o   25.476   10.706   6.5269   10.592   6.5269   10.592   0.0000   0.0000   25.476   10.706  ?   ?  0.000000 10.70552 
1 1 1  -10  -24    1 o   84.275   8.7190   82.491   16.602   0.0000   0.0000   82.491   16.602  ?   ?    84.275   8.7190 0.000000 8.718997 
1 1 1  -10  -24    2 o  506.501   18.107  2980.02  209.905  2980.02  209.905   0.0000   0.0000  506.501   18.107  ?   ?  0.000000 18.10686 
1 1 1  -10  -24    3 o  315.224   8.8074  1143.34   63.583  1313.86   91.912  986.839   88.052  337.413   11.901  292.126   13.182 45.28702 17.75990 
1 1 1  -10  -24    5 o  199.883   10.411  461.440   47.540  461.440   47.540   0.0000   0.0000  199.883   10.411  ?   ?  0.000000 10.41086 
1 1 1  -10  -24    6 o  283.436   12.182  929.240   78.972  929.240   78.972   0.0000   0.0000  283.436   12.182  ?   ?  0.000000 12.18250 
1 1 1  -10  -24    7 o  286.470   8.3571  944.962   54.824  1057.53   79.359  842.197   75.826  302.470   11.466  269.701   12.297 32.76950 16.81269 
1 1 1  -10  -24    8 o  163.593   6.7073  308.076   25.101  332.280   37.084  287.611   34.100  169.544   9.5803  157.714   9.4753 11.83018 13.47451 
1 1 1  -10  -24    9 o   70.954   6.5040   58.342   10.462   65.048   16.217   53.563   13.692   74.490   9.7290   67.590   9.0646 6.899544 13.29739 
1 1 1  -10  -24   10 o  129.876   8.6778  195.204   25.689   0.0000   0.0000  195.204   25.689  ?   ?   129.876   8.6778 0.000000 8.677811 
1 1 1  -10  -24   11 o   27.041   9.0361   7.9353   6.5788   0.0000   0.0000   7.9353   6.5788  ?   ?    27.041   9.0361 0.000000 9.036057 
1 1 1  -10  -24   12 o  194.012   6.9645  433.709   30.925  487.019   45.199  386.788   42.404  205.129   9.6387  182.650   10.167 22.47864 14.00996 
1 1 1  -10  -24   13 o  165.335   6.6980  315.090   25.334  329.193   37.519  303.270   34.347  168.481   9.7559  161.777   9.3005 6.704620 13.47876 
1 1 1  -10  -24   14 o  250.559   7.7315  724.514   44.356  921.091   64.616  549.342   60.997  281.912   10.014  216.970   12.314 64.94217 15.87193 
1 1 1  -10  -24   15 o  250.677   7.7645  725.736   44.566  806.099   64.595  652.733   61.566  263.319   10.723  236.690   11.380 26.62843 15.63609 
1 1 1  -10  -24   16 o   97.820   6.4498  110.701   14.383  152.054   22.321   81.342   18.808  114.356   8.5769   83.148   10.072 31.20771 13.22905 
1 1 1  -10  -24   17 o   80.252   10.762   76.232   19.300   76.232   19.300   0.0000   0.0000   80.252   10.762  ?   ?  0.000000 10.76156 
1 1 1  -10  -24   18 o  130.457   9.7796  198.856   29.035  198.856   29.035   0.0000   0.0000  130.457   9.7796  ?   ?  0.000000 9.779636 
1 1 1  -10  -24   19 o  114.696   6.4589  152.255   16.914  165.974   25.529  141.520   22.581  119.142   9.4237  110.052   9.0299 9.090111 13.05161 
1 1 1  -10  -24   20 o   77.272   7.7216   69.799   13.495   82.675   18.716   55.854   19.477   83.670   9.9525   67.785   13.007 15.88506 16.37764 
1 1 1  -10  -24   21 o  144.913   6.9446  243.409   23.003  209.938   32.765  275.944   32.303  133.485   10.799  153.686   9.2110 -20.20067 14.19387 
1 1 1  -10  -24   22 o   84.553   10.038   84.745   19.078   0.0000   0.0000   84.745   19.078  ?   ?    84.553   10.038 0.000000 10.03798 
1 1 1  -10  -24   23 o   73.262   7.6857   63.014   12.716   52.710   18.526   72.193   17.486   65.565   12.785   77.868   10.028 -12.30264 16.24860 
1 1 1  -10  -24   24 o   69.995   7.7569   57.692   12.238   65.908   16.252   46.930   18.600   74.328   9.7743   61.442   13.568 12.88695 16.72208 
1 1 1  -10  -24   25 o  134.329   7.1626  210.650   21.977  242.587   32.541  183.866   29.800  142.987   9.9901  124.138   10.572 18.84887 14.54535 
1 1 1  -10  -24   26 o  138.821   10.637  231.232   33.592  231.232   33.592   0.0000   0.0000  138.821   10.637  ?   ?  0.000000 10.63661 
1 1 1  -10  -24   27 o   43.720   10.707   23.897   10.644   33.446   14.629   13.154   15.516   51.281   12.548   36.262   13.680 15.01818 18.56335 
1 1 1  -10  -24   29 o   85.206   11.835   92.065   22.495   92.065   22.495   0.0000   0.0000   85.206   11.835  ?   ?  0.000000 11.83537 
1 1 1  -10  -24   30 o   45.947   10.015   26.955   10.250   55.614   17.026   10.664   12.837   65.457   11.780   32.227   12.374 33.22972 17.08456 
1 1 1  -10  -24   31 o   68.853   7.7964   57.992   12.090   61.464   17.406   54.756   16.805   68.555   11.481   64.400   11.818 4.154999 16.47656 
1 1 1  -10  -24   32 o   30.988   12.253   9.7945   12.884   0.0000   0.0000   9.7945   12.884  ?   ?    30.988   12.253 0.000000 12.25270 
1 1 1  -10  -24   33 o   73.175   8.0902   67.066   13.345   61.335   19.848   71.794   18.028   65.089   13.734   73.180   11.094 -8.090828 17.65496 
1 1 1  -10  -24   34 f   21.433   8.9891   2.4498   7.4456   8.1318   9.5930  -6.1594   11.808   27.345   10.644   21.503   9.9835 5.842577 14.59301 
1 1 1  -10  -24   35 o   15.431   7.2879  -6.2622   6.7622  -5.6990   8.6261  -7.1601   10.892   18.130   8.4564   20.059   9.4034 -1.928501 12.64654 
1 1 1  -10  -24   36 o   28.795   10.074   11.047   8.1971   19.014   10.955   0.9103   12.356   35.893   11.645   24.432   10.891 11.46097 15.94376 
1 1 1  -10  -24   37 o   28.007   11.261   9.6928   11.065   9.6928   11.065   0.0000   0.0000   28.007   11.261  ?   ?  0.000000 11.26090 
1 1 1  -10  -23    2 o   36.847   10.037   16.110   8.7065   16.581   13.337   15.761   11.494   38.913   12.861   37.398   11.908 1.514763 17.52772 
1 1 1  -10  -23    3 o  811.502   27.209  7731.18  505.466   0.0000   0.0000  7731.18  505.466  ?   ?   811.502   27.209 0.000000 27.20936 
1 1 1  -10  -23    4 o  175.109   6.8487  352.562   27.440  377.008   40.620  332.043   37.214  180.799   9.8375  169.667   9.6070 11.13197 13.75029 
1 1 1  -10  -23    5 o  284.184   12.193  932.438   79.249  932.438   79.249   0.0000   0.0000  284.184   12.193  ?   ?  0.000000 12.19282 
1 1 1  -10  -23    6 o  229.348   11.039  607.263   57.871  607.263   57.871   0.0000   0.0000  229.348   11.039  ?   ?  0.000000 11.03927 
1 1 1  -10  -23    7 o   51.148   7.7623   30.744   8.8161   32.159   15.071   30.008   10.870   51.766   12.778   50.207   9.7960 1.559513 16.10097 
1 1 1  -10  -23    8 o   85.621   6.6703   84.719   12.989   97.059   19.982   75.689   17.094   91.305   9.6946   80.543   9.4365 10.76189 13.52896 
1 1 1  -10  -23    9 o  259.867   7.9326  777.394   47.202  872.326   68.527  691.692   65.110  274.781   10.900  244.490   11.650 30.29091 15.95455 
1 1 1  -10  -23   10 o   99.869   6.4833  115.085   14.763  108.139   22.414  120.407   19.620   96.288   10.315  101.929   8.4732 -5.640976 13.34865 
1 1 1  -10  -23   11 o  331.686   12.896  1276.59   97.868   0.0000   0.0000  1276.59   97.868  ?   ?   331.686   12.896 0.000000 12.89570 
1 1 1  -10  -23   12 o  231.854   10.413  622.198   55.206   0.0000   0.0000  622.198   55.206  ?   ?   231.854   10.413 0.000000 10.41315 
1 1 1  -10  -23   13 o  143.956   6.3956  238.763   21.054  291.486   31.297  195.184   28.454  158.774   8.6311  129.671   9.6409 29.10342 12.93996 
1 1 1  -10  -23   14 o   68.807   6.8341   55.015   10.638   74.099   17.242   43.287   13.517   79.516   9.6566   60.392   10.121 19.12407 13.98874 
1 1 1  -10  -23   15 o  159.770   6.6372  294.323   24.257  333.959   36.027  261.453   32.808  169.745   9.2937  150.075   9.5862 19.66997 13.35167 
1 1 1  -10  -23   16 o   82.045   6.5435   77.996   12.205  102.747   19.283   61.452   15.765   93.838   9.0771   72.217   9.7734 21.62132 13.33839 
1 1 1  -10  -23   17 o  107.018   6.2474  132.324   15.260  144.232   22.860  122.752   20.496  111.282   9.0386  102.650   8.7943 8.631561 12.61096 
1 1 1  -10  -23   18 o  187.867   10.289  411.352   44.144  411.352   44.144   0.0000   0.0000  187.867   10.289  ?   ?  0.000000 10.28926 
1 1 1  -10  -23   19 o   92.741   10.146  101.176   21.219  101.176   21.219   0.0000   0.0000   92.741   10.146  ?   ?  0.000000 10.14597 
1 1 1  -10  -23   20 o   87.170   6.2739   88.076   12.453   92.552   19.146   84.794   16.396   88.736   9.5626   85.119   8.5169 3.617035 12.80549 
1 1 1  -10  -23   21 o  118.631   6.6355  163.000   17.974  156.133   25.628  169.647   25.215  115.395   9.7798  120.469   9.1997 -5.074142 13.42686 
1 1 1  -10  -23   22 o  128.741   6.6895  192.057   19.675  216.791   28.660  170.009   27.059  136.156   9.2368  120.315   9.8979 15.84049 13.53837 
1 1 1  -10  -23   23 o   59.230   11.911   42.767   15.611   0.0000   0.0000   42.767   15.611  ?   ?    59.230   11.911 0.000000 11.91056 
1 1 1  -10  -23   24 o  114.592   6.8026  152.642   17.790  153.633   25.862  151.751   24.509  114.058   9.9918  113.510   9.5061 0.5483398 13.79136 
1 1 1  -10  -23   25 o  201.051   10.556  478.333   48.480  478.333   48.480   0.0000   0.0000  201.051   10.556  ?   ?  0.000000 10.55557 
1 1 1  -10  -23   26 o  107.332   7.3630  134.906   18.007  150.751   26.530  121.370   24.521  112.336   10.421  100.547   10.807 11.78896 15.01305 
1 1 1  -10  -23   27 o  185.651   10.243  412.100   43.423   0.0000   0.0000  412.100   43.423  ?   ?   185.651   10.243 0.000000 10.24253 
1 1 1  -10  -23   28 o   80.749   8.0602   77.731   14.721   81.157   21.884   74.899   19.896   80.619   12.224   77.750   11.510 2.869667 16.78995 
1 1 1  -10  -23   29 o   52.102   14.505   36.095   17.960   36.095   17.960   0.0000   0.0000   52.102   14.505  ?   ?  0.000000 14.50456 
1 1 1  -10  -23   30 o   94.387   11.267  112.216   23.898  112.216   23.898   0.0000   0.0000   94.387   11.267  ?   ?  0.000000 11.26706 
1 1 1  -10  -23   31 o   79.088   11.907   81.153   20.919   81.153   20.919   0.0000   0.0000   79.088   11.907  ?   ?  0.000000 11.90674 
1 1 1  -10  -23   32 o   58.903   9.0994   43.682   11.892   47.893   17.827   40.306   15.962   58.783   13.512   54.131   13.022 4.651733 18.76582 
1 1 1  -10  -23   33 o   37.627   13.066   19.213   13.776   0.0000   0.0000   19.213   13.776  ?   ?    37.627   13.066 0.000000 13.06612 
1 1 1  -10  -23   34 o   28.547   9.4824   10.347   7.2469   18.103   8.9574  -4.3453   12.329   36.595   10.264   22.865   10.465 13.73003 14.65826 
1 1 1  -10  -23   35 o   36.455   10.223   18.256   8.8863   15.382   12.063   21.666   13.140   33.581   12.169   38.418   12.769 -4.837189 17.63910 
1 1 1  -10  -23   36 o   59.126   8.2481   45.117   10.876   53.854   15.040   35.540   15.746   62.220   10.944   47.648   13.691 14.57237 17.52741 
1 1 1  -10  -23   37 o   24.695   9.5937   6.8304   7.7822   18.129   9.9993 -10.5273   12.394   35.143   11.097   20.094   9.5973 15.04848 14.67148 
1 1 1  -10  -23   38 o   36.774   12.374   21.752   12.336   21.752   12.336   0.0000   0.0000   36.774   12.374  ?   ?  0.000000 12.37449 
1 1 1  -10  -23   39 o   12.816   6.3712 -15.5304   7.2873 -15.5304   7.2873   0.0000   0.0000   12.816   6.3712  ?   ?  0.000000 6.371167 
1 1 1  -10  -22    1 o  384.273   10.286  1697.55   90.530   0.0000   0.0000  1697.55   90.530  ?   ?   384.273   10.286 0.000000 10.28592 
1 1 1  -10  -22    2 o  256.623   10.975  758.255   64.414   0.0000   0.0000  758.255   64.414  ?   ?   256.623   10.975 0.000000 10.97461 
1 1 1  -10  -22    3 o  271.484   11.324  848.886   70.320   0.0000   0.0000  848.886   70.320  ?   ?   271.484   11.324 0.000000 11.32372 
1 1 1  -10  -22    4 o  101.931   6.4047  119.690   14.890  164.561   22.286   83.503   20.013  119.435   8.1890   84.580   10.550 34.85541 13.35557 
1 1 1  -10  -22    5 o  365.585   9.7873  1537.32   81.952  1575.32  117.761  1501.64  114.119  369.421   13.930  360.685   13.827 8.735291 19.62766 
1 1 1  -10  -22    6 o  159.603   6.6629  292.904   24.324  329.853   36.335  262.898   32.744  169.137   9.4082  150.928   9.5122 18.20895 13.37890 
1 1 1  -10  -22    7 o  410.594   15.361  1951.47  144.329  1951.47  144.329   0.0000   0.0000  410.594   15.361  ?   ?  0.000000 15.36065 
1 1 1  -10  -22    8 o  482.868   11.842  2687.65  131.082  3222.98  187.411  2174.94  183.409  527.493   15.515  432.232   18.553 95.26074 24.18541 
1 1 1  -10  -22    9 o  163.851   6.6876  308.857   25.067  311.349   36.721  306.683   34.303  164.169   9.8018  163.004   9.2175 1.165390 13.45503 
1 1 1  -10  -22   10 o   45.743   8.6364   24.861   8.7246   27.868   14.126   23.007   11.093   48.239   12.628   43.822   11.047 4.416988 16.77855 
1 1 1  -10  -22   11 f  464.346   11.752  2492.12  125.000  2480.17  178.445  2503.63  175.155  461.194   16.907  463.555   16.509 -2.361633 23.63000 
1 1 1  -10  -22   12 o  255.331   10.998  754.268   64.224   0.0000   0.0000  754.268   64.224  ?   ?   255.331   10.998 0.000000 10.99799 
1 1 1  -10  -22   13 o  170.018   9.2766  334.280   36.019   0.0000   0.0000  334.280   36.019  ?   ?   170.018   9.2766 0.000000 9.276574 
1 1 1  -10  -22   14 o  166.802   6.6925  320.510   25.539  385.833   37.862  265.974   34.595  182.678   9.0693  151.428   10.022 31.24985 13.51640 
1 1 1  -10  -22   15 o  108.316   6.3619  135.395   15.727  159.139   24.078  117.726   20.771  117.087   9.0403  100.593   9.1056 16.49453 12.83118 
1 1 1  -10  -22   16 o   44.266   7.8184   23.249   7.6439   23.004   12.170   23.409   9.8235   43.784   11.842   44.127   9.9492 -0.3430634 15.46650 
1 1 1  -10  -22   17 o  191.041   6.9359  421.008   30.325  546.493   44.647  313.536   41.319  217.245   8.9843  163.975   11.057 53.27048 14.24658 
1 1 1  -10  -22   18 o  301.964   8.6009  1055.07   59.478  1246.18   85.894  879.017   82.442  327.014   11.475  273.850   13.171 53.16412 17.46874 
1 1 1  -10  -22   19 o  148.900   9.8591  258.429   33.464  258.429   33.464   0.0000   0.0000  148.900   9.8591  ?   ?  0.000000 9.859099 
1 1 1  -10  -22   20 o   82.862   10.495   81.144   19.489   81.144   19.489   0.0000   0.0000   82.862   10.495  ?   ?  0.000000 10.49494 
1 1 1  -10  -22   21 o   99.400   6.4468  114.448   14.611  141.257   22.565   95.094   19.173  109.964   9.0309   89.994   9.4334 19.96944 13.05930 
1 1 1  -10  -22   22 o   52.731   9.9660   33.421   11.606   11.068   15.844   59.304   17.049   36.101   13.776   70.453   10.908 -34.35143 17.57151 
1 1 1  -10  -22   23 o  139.426   6.7263  225.215   21.435  234.006   31.206  217.361   29.495  141.333   9.6902  136.247   9.5028 5.085266 13.57218 
1 1 1  -10  -22   25 o  148.085   6.8352  254.631   23.141  253.000   33.592  256.105   31.925  146.520   10.062  147.645   9.4824 -1.124969 13.82612 
1 1 1  -10  -22   26 o  145.998   6.7765  247.966   22.619  271.467   32.919  226.949   31.131  151.714   9.5129  138.518   9.8682 13.19601 13.70681 
1 1 1  -10  -22   27 o   84.238   7.9617   83.740   15.193   83.392   22.586   84.027   20.531   82.473   12.324   83.321   11.019 -0.8488998 16.53135 
1 1 1  -10  -22   28 o  108.907   7.0698  139.282   17.555  148.309   24.979  130.472   24.678  111.146   9.9073  103.907   10.504 7.238304 14.43917 
1 1 1  -10  -22   29 o   19.202   9.1406 -13.0877   11.051 -13.0877   11.051   0.0000   0.0000   19.202   9.1406  ?   ?  0.000000 9.140575 
1 1 1  -10  -22   30 o  101.198   10.343  126.066   23.657  126.066   23.657   0.0000   0.0000  101.198   10.343  ?   ?  0.000000 10.34279 
1 1 1  -10  -22   31 o   48.866   13.075   31.900   14.933   31.900   14.933   0.0000   0.0000   48.866   13.075  ?   ?  0.000000 13.07450 
1 1 1  -10  -22   32 o  107.038   7.1419  137.667   17.424  126.764   25.719  146.917   23.690   99.155   11.529  108.611   9.6136 -9.455719 15.01160 
1 1 1  -10  -22   33 o   26.813   10.008   7.6775   8.2578   4.3904   11.061   11.816   12.412   26.524   11.028   32.254   12.220 -5.730047 16.45988 
1 1 1  -10  -22   34 o   45.071   13.188   29.178   14.489   0.0000   0.0000   29.178   14.489  ?   ?    45.071   13.188 0.000000 13.18771 
1 1 1  -10  -22   35 o   36.470   9.3079   17.678   7.8069   15.224   10.649   20.530   11.479   33.588   11.495   38.142   11.868 -4.553822 16.52207 
1 1 1  -10  -22   36 o   16.668   7.6639  -3.6572   6.7158   3.6238   8.5257 -15.5616   10.902   23.227   9.6712   17.504   8.5157 5.723263 12.88600 
1 1 1  -10  -22   37 o   20.347   8.5208   2.3592   6.6747   2.6398   8.2050   1.8101   11.477   22.058   9.3534   24.331   10.686 -2.272089 14.20155 
1 1 1  -10  -22   38 o   23.479   9.5241   5.2977   7.9932   8.6189   9.6753  -1.8421   14.186   26.892   10.623   24.271   11.152 2.620758 15.40149 
1 1 1  -10  -22   39 o   45.938   11.944   32.969   12.693   32.969   12.693   0.0000   0.0000   45.938   11.944  ?   ?  0.000000 11.94356 
1 1 1  -10  -21    1 o  581.529   19.878  3906.34  264.615   0.0000   0.0000  3906.34  264.615  ?   ?   581.529   19.878 0.000000 19.87845 
1 1 1  -10  -21    2 f  200.085   7.3982  459.952   33.876   0.0000   0.0000  459.952   33.876  ?   ?   200.085   7.3982 0.000000 7.398195 
1 1 1  -10  -21    3 o  272.040   11.384  851.837   70.840   0.0000   0.0000  851.837   70.840  ?   ?   272.040   11.384 0.000000 11.38438 
1 1 1  -10  -21    4 o  675.770   16.245  5262.91  251.659  4801.74  357.811  5714.34  354.017  642.884   24.322  702.233   22.018 -59.34894 32.80820 
1 1 1  -10  -21    5 o  353.234   9.6149  1434.26   77.786  1410.01  111.818  1457.00  108.280  349.680   13.977  355.566   13.307 -5.886505 19.29897 
1 1 1  -10  -21    6 o  580.659   14.126  3884.40  188.037  3762.39  267.783  4003.09  264.104  569.497   20.545  587.758   19.629 -18.26031 28.41429 
1 1 1  -10  -21    7 o  585.679   14.028  3954.17  188.346  4326.56  268.396  3592.85  264.372  610.841   19.191  556.030   20.777 54.81036 28.28361 
1 1 1  -10  -21    8 o  320.647   13.045  1187.00   95.688  1187.00   95.688   0.0000   0.0000  320.647   13.045  ?   ?  0.000000 13.04478 
1 1 1  -10  -21    9 o  329.532   13.260  1254.83   99.969  1254.83   99.969   0.0000   0.0000  329.532   13.260  ?   ?  0.000000 13.26035 
1 1 1  -10  -21   10 o  244.308   7.6753  686.512   42.933  796.020   62.556  589.000   59.030  262.725   10.407  225.777   11.442 36.94803 15.46719 
1 1 1  -10  -21   11 o   99.797   6.5532  114.882   14.909  104.227   22.737  122.919   19.748   94.509   10.682  103.040   8.4339 -8.530701 13.60975 
1 1 1  -10  -21   12 o  244.693   7.7021  689.165   43.151  732.546   62.491  649.630   59.657  251.778   10.852  237.045   11.008 14.73300 15.45813 
1 1 1  -10  -21   13 f  219.316   10.206  555.968   51.173   0.0000   0.0000  555.968   51.173  ?   ?   219.316   10.206 0.000000 10.20626 
1 1 1  -10  -21   14 o   97.906   8.4937  111.225   18.875   0.0000   0.0000  111.225   18.875  ?   ?    97.906   8.4937 0.000000 8.493749 
1 1 1  -10  -21   15 o   75.931   6.7170   66.821   11.572   95.815   18.489   48.150   14.837   90.716   9.0095   63.731   10.522 26.98539 13.85233 
1 1 1  -10  -21   16 o  127.074   6.3385  186.161   18.406  180.355   27.325  190.983   24.904  124.596   9.6417  128.421   8.5071 -3.824654 12.85821 
1 1 1  -10  -21   17 o  236.962   7.5469  647.669   40.944  801.068   59.669  511.175   56.286  262.980   9.9154  209.516   11.766 53.46451 15.38678 
1 1 1  -10  -21   18 o  259.177   7.8808  775.684   46.769  939.079   67.947  628.571   64.473  284.418   10.439  232.072   12.161 52.34621 16.02685 
1 1 1  -10  -21   19 o   54.756   7.1227   35.143   8.7292   33.102   15.102   36.167   10.697   52.223   12.731   55.270   8.7325 -3.047276 15.43842 
1 1 1  -10  -21   20 o   23.860   10.435  -2.2485   10.838  -2.2485   10.838   0.0000   0.0000   23.860   10.435  ?   ?  0.000000 10.43467 
1 1 1  -10  -21   21 o  146.199   9.8556  249.470   32.838  249.470   32.838   0.0000   0.0000  146.199   9.8556  ?   ?  0.000000 9.855556 
1 1 1  -10  -21   22 o  111.181   6.3042  143.006   16.002  159.260   23.970  129.939   21.493  116.807   9.0216  105.451   8.9760 11.35650 12.72628 
1 1 1  -10  -21   23 o  227.047   11.045  604.478   57.314  604.478   57.314   0.0000   0.0000  227.047   11.045  ?   ?  0.000000 11.04469 
1 1 1  -10  -21   24 o  184.780   7.0457  395.618   29.791  378.285   42.841  411.847   41.454  179.522   10.455  187.655   9.6688 -8.133011 14.24066 
1 1 1  -10  -21   25 o  155.173   9.7948  282.699   34.665   0.0000   0.0000  282.699   34.665  ?   ?   155.173   9.7948 0.000000 9.794835 
1 1 1  -10  -21   26 o   44.235   13.979   23.384   15.865   0.0000   0.0000   23.384   15.865  ?   ?    44.235   13.979 0.000000 13.97911 
1 1 1  -10  -21   27 o   77.705   7.4225   70.927   13.062   67.740   17.619   74.814   19.461   75.015   10.536   78.705   11.094 -3.690041 15.29945 
1 1 1  -10  -21   28 o  113.138   7.0200  149.838   18.118  143.833   25.907  155.587   25.347  109.469   10.450  114.202   9.7756 -4.732971 14.30960 
1 1 1  -10  -21   29 o   94.123   7.2835  104.506   15.594  110.121   23.960  100.380   20.538   94.851   11.237   91.113   9.9971 3.737869 15.04059 
1 1 1  -10  -21   30 o   51.179   9.7299   32.466   10.999   43.650   17.705   25.438   14.035   57.855   13.583   44.490   12.969 13.36541 18.78005 
1 1 1  -10  -21   31 o   90.367   10.628  101.567   21.597  101.567   21.597   0.0000   0.0000   90.367   10.628  ?   ?  0.000000 10.62838 
1 1 1  -10  -21   32 o   73.678   10.137   68.126   16.669   68.126   16.669   0.0000   0.0000   73.678   10.137  ?   ?  0.000000 10.13725 
1 1 1  -10  -21   33 o  120.016   6.8003  172.580   18.633  182.426   26.621  163.123   26.089  120.764   9.6974  113.757   10.109 7.007210 14.00858 
1 1 1  -10  -21   34 o   52.456   8.3911   34.596   9.7505   26.094   14.073   42.445   13.522   43.112   13.091   56.703   10.797 -13.59177 16.96896 
1 1 1  -10  -21   35 o   41.715   12.973   25.025   13.719   0.0000   0.0000   25.025   13.719  ?   ?    41.715   12.973 0.000000 12.97332 
1 1 1  -10  -21   36 o   52.589   8.7908   35.830   10.224   37.925   13.942   33.392   15.038   51.677   12.000   47.295   13.311 4.381531 17.92152 
1 1 1  -10  -21   37 o   21.384   9.1074   1.9560   7.8384  -8.8899   10.283   16.999   12.110   18.829   8.9209   34.644   12.234 -15.81525 15.14136 
1 1 1  -10  -21   38 f   30.282   10.383   12.634   8.6889   2.6675   11.574   25.504   13.153   24.639   10.779   40.423   12.722 -15.78459 16.67453 
1 1 1  -10  -21   39 o   43.021   9.3311   25.719   8.9372   33.206   10.994   11.128   15.347   48.191   10.266   30.222   12.803 17.96881 16.41014 
1 1 1  -10  -20    1 o  536.265   18.528  3315.96  227.436   0.0000   0.0000  3315.96  227.436  ?   ?   536.265   18.528 0.000000 18.52824 
1 1 1  -10  -20    2 o  350.373   13.326  1412.80  106.845   0.0000   0.0000  1412.80  106.845  ?   ?   350.373   13.326 0.000000 13.32648 
1 1 1  -10  -20    3 o  359.267   10.044  1482.94   82.641   0.0000   0.0000  1482.94   82.641  ?   ?   359.267   10.044 0.000000 10.04392 
1 1 1  -10  -20    4 o   72.923   9.2281   62.011   15.082   0.0000   0.0000   62.011   15.082  ?   ?    72.923   9.2281 0.000000 9.228106 
1 1 1  -10  -20    5 o  300.912   8.6933  1040.18   59.906  1002.74   86.275  1075.03   83.245  295.059   12.785  305.625   11.904 -10.56592 17.46920 
1 1 1  -10  -20    6 o  892.388   20.957  9209.26  428.722  8555.49  608.216  9854.88  604.412  855.088   31.079  919.161   28.719 -64.07318 42.31695 
1 1 1  -10  -20    7 o  491.694   12.189  2780.59  137.387  2900.17  196.264  2665.70  192.384  501.044   17.112  480.251   17.504 20.79303 24.47859 
1 1 1  -10  -20    8 o  304.226   8.7682  1063.90   61.088  1018.35   88.088  1106.11   84.789  297.129   12.963  309.831   11.960 -12.70239 17.63778 
1 1 1  -10  -20    9 o  188.637   10.243  410.372   44.127  410.372   44.127   0.0000   0.0000  188.637   10.243  ?   ?  0.000000 10.24252 
1 1 1  -10  -20   10 o  330.795   13.292  1264.04  100.589  1264.04  100.589   0.0000   0.0000  330.795   13.292  ?   ?  0.000000 13.29159 
1 1 1  -10  -20   11 o  480.835   12.052  2667.27  132.742  2678.44  189.487  2656.50  186.011  480.231   17.240  478.348   16.990 1.883118 24.20466 
1 1 1  -10  -20   12 o  371.927   9.8949  1593.84   84.291  1686.26  120.961  1506.60  117.525  381.624   13.849  360.589   14.245 21.03506 19.86803 
1 1 1  -10  -20   13 o  344.584   9.3175  1368.19   73.535  1581.45  105.851  1169.25  102.233  369.724   12.507  317.438   14.084 52.28601 18.83528 
1 1 1  -10  -20   14 o  359.051   13.615  1495.99  111.865   0.0000   0.0000  1495.99  111.865  ?   ?   359.051   13.615 0.000000 13.61526 
1 1 1  -10  -20   15 o  460.460   16.520  2477.56  174.103   0.0000   0.0000  2477.56  174.103  ?   ?   460.460   16.520 0.000000 16.52037 
1 1 1  -10  -20   16 o  385.217   10.108  1714.93   89.186  1922.74  127.887  1518.18  124.440  406.511   13.743  360.611   15.086 45.90063 20.40747 
1 1 1  -10  -20   17 o  270.411   8.0887  843.399   50.086  920.987   72.375  772.092   69.384  281.786   11.226  257.812   11.771 23.97366 16.26595 
1 1 1  -10  -20   18 o  229.367   7.4288  606.761   39.010  761.723   57.011  470.331   53.493  256.479   9.7139  200.966   11.661 55.51321 15.17719 
1 1 1  -10  -20   19 o  173.986   6.7542  349.166   26.888  442.435   39.786  270.757   36.479  195.452   8.9030  152.458   10.502 42.99373 13.76771 
1 1 1  -10  -20   20 o  156.324   6.5887  282.042   23.559  364.822   35.091  214.117   31.787  177.411   8.6543  135.444   10.315 41.96632 13.46464 
1 1 1  -10  -20   21 o   31.084   11.246   9.4037   10.295   9.4037   10.295   0.0000   0.0000   31.084   11.246  ?   ?  0.000000 11.24552 
1 1 1  -10  -20   22 o   74.202   10.239   65.206   16.953   65.206   16.953   0.0000   0.0000   74.202   10.239  ?   ?  0.000000 10.23902 
1 1 1  -10  -20   23 o   83.287   6.5511   80.523   12.407   82.533   19.583   79.174   16.037   83.535   10.454   82.200   8.6394 1.334770 13.56217 
1 1 1  -10  -20   24 o  141.809   6.7741  232.846   21.958  228.174   31.095  237.494   31.012  139.617   9.7770  142.521   9.5469 -2.903809 13.66506 
1 1 1  -10  -20   25 o   92.786   10.410  101.953   21.762   0.0000   0.0000  101.953   21.762  ?   ?    92.786   10.410 0.000000 10.41004 
1 1 1  -10  -20   26 o   60.623   12.994   45.210   17.515   0.0000   0.0000   45.210   17.515  ?   ?    60.623   12.994 0.000000 12.99383 
1 1 1  -10  -20   27 o  143.060   6.7783  237.910   22.167  259.040   31.306  216.665   31.391  148.416   9.2471  135.312   10.195 13.10391 13.76388 
1 1 1  -10  -20   28 o  105.952   6.9536  131.155   16.796  102.330   23.284  162.428   24.253   92.075   11.266  117.207   9.0974 -25.13223 14.48019 
1 1 1  -10  -20   29 o  109.229   6.9390  139.839   17.286  162.542   26.742  123.546   22.655  116.401   10.122  101.497   9.8606 14.90398 14.13103 
1 1 1  -10  -20   30 o  156.751   6.9156  288.698   24.790  341.113   37.391  247.590   33.113  168.441   9.7245  143.120   10.159 25.32080 14.06277 
1 1 1  -10  -20   31 o   16.549   7.5193  -3.3880   6.2184  -0.9170   7.5372  -8.6556   11.005   19.996   8.7241   20.647   9.6037 -0.6509819 12.97464 
1 1 1  -10  -20   32 o   22.130   9.4195   0.9358   8.3756   0.9358   8.3756   0.0000   0.0000   22.130   9.4195  ?   ?  0.000000 9.419460 
1 1 1  -10  -20   33 o   28.723   9.8511   9.7071   7.8219  -7.1613   11.505   24.204   10.666   21.529   9.9464   43.105   10.813 -21.57600 14.69217 
1 1 1  -10  -20   34 o   27.001   10.022   7.8394   8.2593  -5.8469   11.117   24.703   12.340   21.460   9.8646   42.688   12.073 -21.22781 15.59048 
1 1 1  -10  -20   35 f   60.874   7.7986   46.036   10.633   43.259   14.340   49.429   15.849   56.596   11.446   60.242   11.898 -3.645947 16.51016 
1 1 1  -10  -20   36 o   33.032   12.358   13.891   12.606   0.0000   0.0000   13.891   12.606  ?   ?    33.032   12.358 0.000000 12.35772 
1 1 1  -10  -20   37 o   31.726   9.6156   13.425   7.5973   17.088   9.5402   7.0746   12.561   35.200   10.796   28.354   11.767 6.846649 15.96920 
1 1 1  -10  -20   38 o   17.193   7.7976  -2.3688   6.6495   3.1717   8.5584 -10.8078   10.562   22.767   9.5983   18.404   8.8087 4.363873 13.02772 
1 1 1  -10  -20   39 o   22.002   10.242  -5.0451   12.556   0.0000   0.0000  -5.0451   12.556  ?   ?    22.002   10.242 0.000000 10.24217 
1 1 1  -10  -20   40 o   37.013   12.806   22.128   13.228   0.0000   0.0000   22.128   13.228  ?   ?    37.013   12.806 0.000000 12.80608 
1 1 1  -10  -19    1 o  527.149   12.881  3191.44  155.664   0.0000   0.0000  3191.44  155.664  ?   ?   527.149   12.881 0.000000 12.88118 
1 1 1  -10  -19    2 o  321.972   12.604  1192.39   92.848   0.0000   0.0000  1192.39   92.848  ?   ?   321.972   12.604 0.000000 12.60358 
1 1 1  -10  -19    3 o  348.120   13.272  1394.29  105.721   0.0000   0.0000  1394.29  105.721  ?   ?   348.120   13.272 0.000000 13.27175 
1 1 1  -10  -19    4 o  693.191   16.705  5529.34  265.466   0.0000   0.0000  5529.34  265.466  ?   ?   693.191   16.705 0.000000 16.70539 
1 1 1  -10  -19    5 o  419.161   15.184  2023.54  145.660   0.0000   0.0000  2023.54  145.660  ?   ?   419.161   15.184 0.000000 15.18375 
1 1 1  -10  -19    6 o  247.480   7.8458  703.437   44.455  690.031   64.495  715.572   61.361  244.819   11.524  249.387   10.758 -4.568436 15.76522 
1 1 1  -10  -19    7 o  164.682   6.8350  311.662   25.748  328.102   37.865  297.522   35.116  168.752   9.8304  160.691   9.5762 8.061813 13.72368 
1 1 1  -10  -19    8 o  534.403   13.114  3285.37  160.661  3278.66  229.088  3291.87  225.376  532.516   18.795  533.672   18.450 -1.156921 26.33733 
1 1 1  -10  -19    9 o  357.857   9.7150  1472.37   79.625  1415.77  114.340  1525.67  110.950  350.282   14.269  363.796   13.326 -13.51312 19.52402 
1 1 1  -10  -19   10 o  573.748   20.012  3821.58  262.808  3821.58  262.808   0.0000   0.0000  573.748   20.012  ?   ?  0.000000 20.01168 
1 1 1  -10  -19   11 o  612.147   21.203  4365.51  297.089  4365.51  297.089   0.0000   0.0000  612.147   21.203  ?   ?  0.000000 21.20252 
1 1 1  -10  -19   12 o  134.132   6.5516  207.059   20.084  234.720   30.162  185.021   26.921  142.561   9.2795  126.492   9.3500 16.06884 13.17313 
1 1 1  -10  -19   13 o  267.892   8.0522  825.759   49.394  922.161   71.667  738.529   68.172  282.640   11.082  252.766   11.797 29.87390 16.18634 
1 1 1  -10  -19   14 o   34.846   9.4683   14.438   7.7589   1.9301   12.889   21.548   9.7169   28.521   11.884   42.402   10.135 -13.88061 15.61889 
1 1 1  -10  -19   15 o   46.728   10.746   26.200   11.270   0.0000   0.0000   26.200   11.270  ?   ?    46.728   10.746 0.000000 10.74570 
1 1 1  -10  -19   16 o  151.129   8.9234  264.090   30.778   0.0000   0.0000  264.090   30.778  ?   ?   151.129   8.9234 0.000000 8.923407 
1 1 1  -10  -19   17 o  520.529   12.722  3143.02  151.807  3617.53  216.517  2684.23  212.902  555.597   17.019  476.858   19.517 78.73993 25.89540 
1 1 1  -10  -19   18 o  146.929   6.5275  248.807   21.931  258.448   32.740  240.960   29.538  149.285   9.6179  144.235   8.9778 5.050156 13.15690 
1 1 1  -10  -19   19 o  189.949   6.9143  415.994   30.058  466.859   43.952  371.303   41.198  200.717   9.5796  178.839   10.090 21.87827 13.91302 
1 1 1  -10  -19   20 o  194.854   6.9653  438.010   31.063  503.525   45.388  380.287   42.604  208.370   9.5271  180.833   10.320 27.53703 14.04525 
1 1 1  -10  -19   21 o  105.369   6.3780  128.343   15.334  159.261   23.572  105.661   20.190  116.999   8.8541   95.062   9.3871 21.93755 12.90403 
1 1 1  -10  -19   22 o   37.264   12.672   15.115   12.938   15.115   12.938   0.0000   0.0000   37.264   12.672  ?   ?  0.000000 12.67222 
1 1 1  -10  -19   23 f  219.174   10.881  561.326   54.501  561.326   54.501   0.0000   0.0000  219.174   10.881  ?   ?  0.000000 10.88115 
1 1 1  -10  -19   24 o  157.836   9.1378  290.268   32.922   0.0000   0.0000  290.268   32.922  ?   ?   157.836   9.1378 0.000000 9.137825 
1 1 1  -10  -19   25 f  232.711   7.6672  627.898   40.847  678.283   58.700  580.597   56.876  240.606   10.669  222.326   11.195 18.27974 15.46477 
1 1 1  -10  -19   26 o   94.519   7.1562  104.029   15.391  114.261   21.685   93.642   21.849   98.456   9.7347   88.692   10.980 9.763824 14.67401 
1 1 1  -10  -19   27 o  234.796   10.954  650.759   58.796   0.0000   0.0000  650.759   58.796  ?   ?   234.796   10.954 0.000000 10.95368 
1 1 1  -10  -19   28 o  135.060   6.5116  212.021   20.102  220.499   29.579  204.745   27.402  136.690   9.4984  131.842   9.1225 4.847992 13.16967 
1 1 1  -10  -19   29 o   75.928   6.8816   67.673   11.848   79.217   17.100   57.012   16.432   81.446   9.3263   68.429   10.836 13.01728 14.29653 
1 1 1  -10  -19   30 o   79.297   6.8274   74.024   12.290   82.625   17.634   65.898   17.139   82.855   9.4527   73.486   10.470 9.369438 14.10564 
1 1 1  -10  -19   31 o   15.021   6.9710  -4.7553   5.7467  -4.5339   7.6956  -5.0345   8.6403   18.195   8.3050   19.261   8.7948 -1.066050 12.09628 
1 1 1  -10  -19   32 o   75.927   7.3307   68.904   12.601   73.579   17.721   64.122   17.922   77.022   10.294   71.260   11.351 5.762100 15.32383 
1 1 1  -10  -19   33 o   76.914   10.640   74.632   18.259   74.632   18.259   0.0000   0.0000   76.914   10.640  ?   ?  0.000000 10.64002 
1 1 1  -10  -19   34 o  104.245   6.8976  130.348   16.391  117.650   23.261  142.872   23.101   96.060   10.747  107.078   9.5096 -11.01782 14.35020 
1 1 1  -10  -19   35 o   83.007   7.1672   83.796   13.505   69.887   19.068   97.795   19.130   72.271   11.925   87.739   9.6713 -15.46799 15.35350 
1 1 1  -10  -19   36 o   16.743   7.7502  -4.7068   7.0365 -16.0752   9.3886   9.8631   10.629   15.787   7.7285   29.575   11.284 -13.78778 13.67652 
1 1 1  -10  -19   37 o   55.655   12.490   44.135   15.543   0.0000   0.0000   44.135   15.543  ?   ?    55.655   12.490 0.000000 12.48980 
1 1 1  -10  -19   38 o   48.972   8.7805   31.382   9.4952   21.467   13.876   40.112   13.021   38.033   13.118   53.786   10.933 -15.75323 17.07692 
1 1 1  -10  -19   39 o   36.016   12.530   19.625   12.672   0.0000   0.0000   19.625   12.672  ?   ?    36.016   12.530 0.000000 12.52995 
1 1 1  -10  -19   40 o   29.045   11.805   10.276   12.308   0.0000   0.0000   10.276   12.308  ?   ?    29.045   11.805 0.000000 11.80488 
1 1 1  -10  -18    1 o  188.216   7.1945  406.865   30.986   0.0000   0.0000  406.865   30.986  ?   ?   188.216   7.1945 0.000000 7.194545 
1 1 1  -10  -18    2 o  348.085   13.271  1393.47  105.708   0.0000   0.0000  1393.47  105.708  ?   ?   348.085   13.271 0.000000 13.27145 
1 1 1  -10  -18    3 o  379.938   14.112  1660.62  122.698   0.0000   0.0000  1660.62  122.698  ?   ?   379.938   14.112 0.000000 14.11172 
1 1 1  -10  -18    4 o  643.305   21.698  4775.70  319.526   0.0000   0.0000  4775.70  319.526  ?   ?   643.305   21.698 0.000000 21.69761 
1 1 1  -10  -18    5 o  677.456   16.300  5278.62  253.144   0.0000   0.0000  5278.62  253.144  ?   ?   677.456   16.300 0.000000 16.29999 
1 1 1  -10  -18    6 o  285.076   8.4283  933.265   55.020   0.0000   0.0000  933.265   55.020  ?   ?   285.076   8.4283 0.000000 8.428322 
1 1 1  -10  -18    7 o  500.369   17.479  2886.89  200.183   0.0000   0.0000  2886.89  200.183  ?   ?   500.369   17.479 0.000000 17.47852 
1 1 1  -10  -18    8 o  539.391   13.173  3344.97  162.888  3411.45  232.208  3280.57  228.554  543.584   18.662  533.027   18.733 10.55695 26.44248 
1 1 1  -10  -18    9 f  600.152   14.417  4145.76  198.358  4264.42  282.424  4030.25  278.656  607.104   20.321  590.096   20.631 17.00751 28.95833 
1 1 1  -10  -18   10 o  994.370   23.066 11476.69  525.788 11464.21  745.506 11489.05  741.661  986.902   32.998  988.137   32.786 -1.235229 46.51676 
1 1 1  -10  -18   11 o   97.111   9.7427  109.466   21.397  109.466   21.397   0.0000   0.0000   97.111   9.7427  ?   ?  0.000000 9.742682 
1 1 1  -10  -18   12 o  461.519   16.772  2467.50  177.153  2467.50  177.153   0.0000   0.0000  461.519   16.772  ?   ?  0.000000 16.77194 
1 1 1  -10  -18   13 o  230.317   7.4874  609.995   39.480  685.761   57.695  543.273   54.142  243.872   10.343  216.932   10.922 26.93965 15.04258 
1 1 1  -10  -18   14 o  173.314   6.7340  345.526   26.704  386.819   39.282  310.046   36.412  183.100   9.3899  163.829   9.7391 19.27119 13.52849 
1 1 1  -10  -18   15 o  114.181   6.3797  150.217   16.633  177.859   25.417  129.515   21.996  123.983   9.0040  105.675   9.1705 18.30789 12.85181 
1 1 1  -10  -18   16 o  412.937   15.117  1983.69  142.857   0.0000   0.0000  1983.69  142.857  ?   ?   412.937   15.117 0.000000 15.11655 
1 1 1  -10  -18   17 o  233.884   10.513  632.919   56.222   0.0000   0.0000  632.919   56.222  ?   ?   233.884   10.513 0.000000 10.51288 
1 1 1  -10  -18   18 o  299.333   8.6014  1033.58   58.962  1081.80   84.924  988.702   81.926  305.283   12.159  291.796   12.275 13.48752 17.27748 
1 1 1  -10  -18   19 o  128.708   6.3789  191.003   18.763  229.961   28.454  161.033   24.958  140.899   8.8541  117.732   9.3232 23.16683 12.85757 
1 1 1  -10  -18   20 o   77.378   6.6768   69.434   11.728  108.259   18.700   44.261   15.057   96.472   8.5439   60.839   11.209 35.63298 14.09400 
1 1 1  -10  -18   21 o  346.865   13.814  1410.32  109.629  1410.32  109.629   0.0000   0.0000  346.865   13.814  ?   ?  0.000000 13.81450 
1 1 1  -10  -18   22 o   99.869   6.1982  115.296   14.120  123.968   21.477  108.692   18.740  103.070   9.1856   96.579   8.5527 6.490555 12.55086 
1 1 1  -10  -18   24 o  108.857   9.9305  138.870   24.509  138.870   24.509   0.0000   0.0000  108.857   9.9305  ?   ?  0.000000 9.930493 
1 1 1  -10  -18   25 o   39.297   8.3847   18.572   7.3231  -6.7311   13.270   29.652   8.7814   24.548   11.086   50.013   7.9229 -25.46481 13.62600 
1 1 1  -10  -18   26 o  297.263   8.7555  1028.21   59.600  969.318   85.272  1084.46   83.337  286.028   13.039  303.314   12.009 -17.28616 17.72649 
1 1 1  -10  -18   27 o  170.507   6.9032  337.080   26.927  370.141   39.453  308.250   36.842  177.709   9.7215  162.034   9.9666 15.67459 13.92268 
1 1 1  -10  -18   28 o  315.304   12.849  1188.48   92.678   0.0000   0.0000  1188.48   92.678  ?   ?   315.304   12.849 0.000000 12.84870 
1 1 1  -10  -18   29 o  113.836   6.6432  151.023   17.261  169.444   25.443  135.315   23.494  119.664   9.3488  106.726   9.7089 12.93779 13.47828 
1 1 1  -10  -18   30 o  132.105   6.5684  203.795   19.829  172.549   28.406  233.492   27.694  119.833   10.445  140.500   8.6399 -20.66701 13.55503 
1 1 1  -10  -18   31 o  144.206   6.7202  243.994   22.155  252.380   32.427  236.653   30.340  144.797   9.8273  140.427   9.4803 4.369629 13.65475 
1 1 1  -10  -18   32 o   77.039   7.0740   70.519   12.354   70.485   17.876   70.550   17.093   75.409   10.635   75.716   10.099 -0.3072739 14.66632 
1 1 1  -10  -18   33 o   54.437   7.8099   36.013   9.4676   56.075   12.364   7.5704   14.721   68.013   8.0879   31.736   12.906 36.27654 15.23096 
1 1 1  -10  -18   34 o  151.503   10.265  286.726   35.440  286.726   35.440   0.0000   0.0000  151.503   10.265  ?   ?  0.000000 10.26482 
1 1 1  -10  -18   35 o   43.184   9.3492   23.930   8.9867   42.863   12.173   1.2475   13.324   58.105   9.4638   26.757   11.638 31.34788 14.99993 
1 1 1  -10  -18   36 o   45.130   12.899   28.801   14.013   0.0000   0.0000   28.801   14.013  ?   ?    45.130   12.899 0.000000 12.89921 
1 1 1  -10  -18   37 o   48.208   12.142   32.745   13.410   0.0000   0.0000   32.745   13.410  ?   ?    48.208   12.142 0.000000 12.14240 
1 1 1  -10  -18   38 o   38.228   12.742   21.126   13.083   0.0000   0.0000   21.126   13.083  ?   ?    38.228   12.742 0.000000 12.74180 
1 1 1  -10  -18   39 o   54.003   11.780   42.165   14.172   0.0000   0.0000   42.165   14.172  ?   ?    54.003   11.780 0.000000 11.77971 
1 1 1  -10  -18   40 o   37.627   12.914   22.258   13.443   0.0000   0.0000   22.258   13.443  ?   ?    37.627   12.914 0.000000 12.91419 
1 1 1  -10  -17    1 o  210.869   7.3695  510.562   35.570   0.0000   0.0000  510.562   35.570  ?   ?   210.869   7.3695 0.000000 7.369482 
1 1 1  -10  -17    2 o  264.753   8.0342  804.681   48.706   0.0000   0.0000  804.681   48.706  ?   ?   264.753   8.0342 0.000000 8.034245 
1 1 1  -10  -17    3 o  865.584   20.187  8623.45  400.575   0.0000   0.0000  8623.45  400.575  ?   ?   865.584   20.187 0.000000 20.18716 
1 1 1  -10  -17    4 o  283.347   11.645  923.132   75.479   0.0000   0.0000  923.132   75.479  ?   ?   283.347   11.645 0.000000 11.64492 
1 1 1  -10  -17    5 o  561.024   19.238  3627.00  247.062   0.0000   0.0000  3627.00  247.062  ?   ?   561.024   19.238 0.000000 19.23838 
1 1 1  -10  -17    6 o  541.378   12.994  3366.37  161.269   0.0000   0.0000  3366.37  161.269  ?   ?   541.378   12.994 0.000000 12.99423 
1 1 1  -10  -17    7 o  811.191   18.882  7578.43  351.134   0.0000   0.0000  7578.43  351.134  ?   ?   811.191   18.882 0.000000 18.88211 
1 1 1  -10  -17    8 o  429.042   15.460  2120.16  151.811   0.0000   0.0000  2120.16  151.811  ?   ?   429.042   15.460 0.000000 15.46016 
1 1 1  -10  -17    9 o  475.692   11.810  2599.81  128.791  2832.06  184.051  2376.97  180.283  495.710   16.218  453.906   17.358 41.80405 23.75523 
1 1 1  -10  -17   10 o  362.047   9.8404  1506.40   81.597  1367.22  117.072  1637.89  113.790  344.309   14.867  377.144   13.182 -32.83508 19.86919 
1 1 1  -10  -17   11 o  162.354   6.8283  302.993   25.357  313.246   37.304  294.186   34.573  164.827   9.9184  159.757   9.4828 5.070084 13.72219 
1 1 1  -10  -17   12 o   91.792   9.8221   97.940   20.348   97.940   20.348   0.0000   0.0000   91.792   9.8221  ?   ?  0.000000 9.822100 
1 1 1  -10  -17   13 o  310.558   12.785  1113.40   90.829  1113.40   90.829   0.0000   0.0000  310.558   12.785  ?   ?  0.000000 12.78533 
1 1 1  -10  -17   14 o  214.094   7.2817  527.095   35.687  589.782   52.212  472.133   48.889  226.157   10.096  202.233   10.582 23.92403 14.62577 
1 1 1  -10  -17   15 o  122.286   6.4606  172.212   18.047  190.911   27.080  157.273   24.206  128.473   9.2568  116.559   9.1316 11.91437 13.00290 
1 1 1  -10  -17   16 o  249.212   7.7762  714.860   44.371  789.331   64.442  647.725   61.185  261.394   10.777  236.648   11.311 24.74600 15.62337 
1 1 1  -10  -17   17 o  167.955   9.2412  325.989   35.444   0.0000   0.0000  325.989   35.444  ?   ?   167.955   9.2412 0.000000 9.241213 
1 1 1  -10  -17   18 o  176.599   9.3797  360.622   37.837   0.0000   0.0000  360.622   37.837  ?   ?   176.599   9.3797 0.000000 9.379734 
1 1 1  -10  -17   19 o  296.466   8.5498  1013.93   58.046  1088.25   83.781  945.321   80.497  306.222   11.958  285.258   12.339 20.96417 17.18225 
1 1 1  -10  -17   20 o  472.390   17.312  2629.10  187.157  2629.10  187.157   0.0000   0.0000  472.390   17.312  ?   ?  0.000000 17.31177 
1 1 1  -10  -17   21 o   83.052   6.4244   79.859   12.137   98.039   19.406   68.181   15.554   91.615   9.3718   76.287   9.0712 15.32761 13.04294 
1 1 1  -10  -17   22 o   97.177   8.4357  109.914   18.606   0.0000   0.0000  109.914   18.606  ?   ?    97.177   8.4357 0.000000 8.435702 
1 1 1  -10  -17   23 o   69.470   6.5144   56.091   10.253   64.047   15.752   50.242   13.507   73.740   9.5418   65.221   9.2964 8.518486 13.32176 
1 1 1  -10  -17   24 o  290.563   12.440  989.911   82.673  989.911   82.673   0.0000   0.0000  290.563   12.440  ?   ?  0.000000 12.44025 
1 1 1  -10  -17   25 o   38.013   11.918   16.797   11.553   16.797   11.553   0.0000   0.0000   38.013   11.918  ?   ?  0.000000 11.91761 
1 1 1  -10  -17   26 o  130.501   6.5591  197.127   19.560  248.526   29.188  155.231   26.352  146.042   8.7585  114.955   10.102 31.08638 13.37048 
1 1 1  -10  -17   27 o  109.848   6.6418  139.981   16.647  148.695   24.714  132.743   22.523  112.494   9.6774  106.338   9.3341 6.156624 13.44530 
1 1 1  -10  -17   28 o   63.143   7.8293   47.012   11.090   53.671   16.613   41.659   14.896   66.632   11.278   58.467   11.523 8.164944 16.12379 
1 1 1  -10  -17   29 o  144.976   9.1145  247.288   30.139   0.0000   0.0000  247.288   30.139  ?   ?   144.976   9.1145 0.000000 9.114470 
1 1 1  -10  -17   30 o   85.775   6.5185   86.026   12.722   75.508   17.659   97.373   18.343   79.286   9.9332   90.532   8.9553 -11.24683 13.37410 
1 1 1  -10  -17   31 o   97.258   6.4483  110.820   14.296   93.508   20.088  128.583   20.349   87.885   10.157  103.943   8.6171 -16.05727 13.32027 
1 1 1  -10  -17   32 o   77.189   10.541   73.317   18.165   73.317   18.165   0.0000   0.0000   77.189   10.541  ?   ?  0.000000 10.54068 
1 1 1  -10  -17   33 o   37.323   10.163   17.587   8.9283   15.252   12.066   20.413   13.273   35.655   12.235   40.079   12.801 -4.424591 17.70734 
1 1 1  -10  -17   34 f   49.735   12.696   32.914   14.523   0.0000   0.0000   32.914   14.523  ?   ?    49.735   12.696 0.000000 12.69626 
1 1 1  -10  -17   35 o   60.059   9.3411   45.366   12.443   49.179   13.974   30.774   27.339   62.093   10.169   46.778   18.033 15.31458 20.70273 
1 1 1  -10  -17   36 o   61.088   10.412   48.545   14.058   0.0000   0.0000   48.545   14.058  ?   ?    61.088   10.412 0.000000 10.41156 
1 1 1  -10  -17   37 o   35.809   11.805   17.329   11.238   0.0000   0.0000   17.329   11.238  ?   ?    35.809   11.805 0.000000 11.80524 
1 1 1  -10  -17   38 o   33.319   12.308   14.355   12.431   0.0000   0.0000   14.355   12.431  ?   ?    33.319   12.308 0.000000 12.30840 
1 1 1  -10  -17   39 o   34.597   12.562   16.853   12.863   0.0000   0.0000   16.853   12.863  ?   ?    34.597   12.562 0.000000 12.56213 
1 1 1  -10  -17   41 o   59.714   11.652   52.050   15.377   0.0000   0.0000   52.050   15.377  ?   ?    59.714   11.652 0.000000 11.65162 
1 1 1  -10  -16    1 o  243.957   7.8970  683.260   44.106   0.0000   0.0000  683.260   44.106  ?   ?   243.957   7.8970 0.000000 7.896978 
1 1 1  -10  -16    2 o  713.999   16.898  5858.35  276.580   0.0000   0.0000  5858.35  276.580  ?   ?   713.999   16.898 0.000000 16.89755 
1 1 1  -10  -16    3 o  259.807   8.2610  774.968   49.140   0.0000   0.0000  774.968   49.140  ?   ?   259.807   8.2610 0.000000 8.261003 
1 1 1  -10  -16    4 o  384.358   10.342  1696.30   91.039   0.0000   0.0000  1696.30   91.039  ?   ?   384.358   10.342 0.000000 10.34160 
1 1 1  -10  -16    5 o  366.897   13.769  1548.10  115.604   0.0000   0.0000  1548.10  115.604  ?   ?   366.897   13.769 0.000000 13.76889 
1 1 1  -10  -16    6 o  637.939   21.537  4693.41  314.513   0.0000   0.0000  4693.41  314.513  ?   ?   637.939   21.537 0.000000 21.53694 
1 1 1  -10  -16    7 o  177.237   7.0087  360.832   28.421   0.0000   0.0000  360.832   28.421  ?   ?   177.237   7.0087 0.000000 7.008734 
1 1 1  -10  -16    8 o  356.985   9.7360  1463.60   79.602   0.0000   0.0000  1463.60   79.602  ?   ?   356.985   9.7360 0.000000 9.735969 
1 1 1  -10  -16    9 o  272.296   8.2409  851.485   51.382   0.0000   0.0000  851.485   51.382  ?   ?   272.296   8.2409 0.000000 8.240897 
1 1 1  -10  -16   10 o  235.258   10.594  636.855   56.990   0.0000   0.0000  636.855   56.990  ?   ?   235.258   10.594 0.000000 10.59434 
1 1 1  -10  -16   11 f  380.812   10.064  1666.68   87.780  1730.55  125.983  1606.43  122.375  387.537   14.205  373.345   14.325 14.19199 20.17370 
1 1 1  -10  -16   12 o  285.324   8.4110  935.514   54.956  950.465   79.413  921.774   76.129  287.211   12.088  282.874   11.765 4.336731 16.86863 
1 1 1  -10  -16   13 o  209.165   10.572  504.358   50.528  504.358   50.528   0.0000   0.0000  209.165   10.572  ?   ?  0.000000 10.57192 
1 1 1  -10  -16   14 o  433.489   15.976  2175.75  158.491  2175.75  158.491   0.0000   0.0000  433.489   15.976  ?   ?  0.000000 15.97611 
1 1 1  -10  -16   15 o  236.017   7.5918  640.652   41.022  655.561   59.512  627.154   56.624  238.325   10.922  233.137   10.623 5.187714 15.23572 
1 1 1  -10  -16   16 o  506.449   12.533  2961.98  145.509  3054.80  207.591  2872.32  204.017  512.138   17.708  496.478   17.955 15.66010 25.21828 
1 1 1  -10  -16   17 o  300.893   8.6058  1042.83   59.301  1150.64   85.599  943.342   82.230  315.399   11.860  285.363   12.601 30.03546 17.30444 
1 1 1  -10  -16   18 o  186.222   9.5450  400.802   40.612   0.0000   0.0000  400.802   40.612  ?   ?   186.222   9.5450 0.000000 9.545002 
1 1 1  -10  -16   20 o  222.802   7.3856  572.111   37.671  649.354   54.972  503.721   51.726  236.825   10.149  208.371   10.866 28.45364 14.86854 
1 1 1  -10  -16   21 o  115.683   6.3447  154.422   16.761  177.113   25.470  137.088   22.261  123.513   9.0582  108.587   9.0243 14.92579 12.78633 
1 1 1  -10  -16   22 o  196.843   10.446  450.450   46.967  450.450   46.967   0.0000   0.0000  196.843   10.446  ?   ?  0.000000 10.44567 
1 1 1  -10  -16   23 o   58.517   6.8139   39.987   8.9698   40.231   14.084   39.820   11.635   57.910   11.011   57.994   9.0462 -0.8394623E-01 14.25062 
1 1 1  -10  -16   24 o  197.902   7.0796  452.384   32.067  485.719   47.108  423.602   43.774  204.278   10.091  190.750   10.046 13.52827 14.23868 
1 1 1  -10  -16   25 o  234.195   11.201  641.131   59.959  641.131   59.959   0.0000   0.0000  234.195   11.201  ?   ?  0.000000 11.20059 
1 1 1  -10  -16   26 o   50.165   12.738   30.705   14.674   30.705   14.674   0.0000   0.0000   50.165   12.738  ?   ?  0.000000 12.73847 
1 1 1  -10  -16   27 o  106.103   6.5972  130.542   15.967  138.345   24.004  124.349   21.385  108.520   9.7526  102.994   9.1525 5.526016 13.37464 
1 1 1  -10  -16   28 o   29.267   8.1767   10.238   5.6966   18.488   7.3632  -2.0635   8.9908   39.145   8.4530   21.570   9.4666 17.57487 12.69130 
1 1 1  -10  -16   29 o  182.846   6.9654  388.369   29.143  397.470   42.063  379.968   40.416  183.684   10.027  179.668   9.8502 4.016006 14.05602 
1 1 1  -10  -16   30 o   39.651   11.948   19.066   11.753   0.0000   0.0000   19.066   11.753  ?   ?    39.651   11.948 0.000000 11.94752 
1 1 1  -10  -16   31 o   70.727   6.9093   58.923   11.060   44.239   15.422   74.473   15.870   59.661   11.694   78.938   8.9263 -19.27665 14.71132 
1 1 1  -10  -16   32 o   36.524   11.574   16.239   10.869   0.0000   0.0000   16.239   10.869  ?   ?    36.524   11.574 0.000000 11.57402 
1 1 1  -10  -16   33 o   56.089   10.038   39.126   12.433   0.0000   0.0000   39.126   12.433  ?   ?    56.089   10.038 0.000000 10.03797 
1 1 1  -10  -16   34 o   73.223   9.4310   66.117   15.464   0.0000   0.0000   66.117   15.464  ?   ?    73.223   9.4310 0.000000 9.430957 
1 1 1  -10  -16   35 o  115.408   7.9711  161.326   20.959   0.0000   0.0000  161.326   20.959  ?   ?   115.408   7.9711 0.000000 7.971094 
1 1 1  -10  -16   36 o   53.710   19.481   47.474   30.923   0.0000   0.0000   47.474   30.923  ?   ?    53.710   19.481 0.000000 19.48136 
1 1 1  -10  -16   37 o   65.831   9.6615   55.707   14.147   0.0000   0.0000   55.707   14.147  ?   ?    65.831   9.6615 0.000000 9.661531 
1 1 1  -10  -16   38 o   54.226   12.389   41.266   15.062   0.0000   0.0000   41.266   15.062  ?   ?    54.226   12.389 0.000000 12.38881 
1 1 1  -10  -16   40 o   40.390   13.533   25.488   14.754   0.0000   0.0000   25.488   14.754  ?   ?    40.390   13.533 0.000000 13.53272 
1 1 1  -10  -16   41 o   32.758   12.351   15.157   12.644   0.0000   0.0000   15.157   12.644  ?   ?    32.758   12.351 0.000000 12.35092 
1 1 1  -10  -15    1 o  194.074   10.535  433.397   46.696   0.0000   0.0000  433.397   46.696  ?   ?   194.074   10.535 0.000000 10.53523 
1 1 1  -10  -15    2 o  322.335   9.2263  1192.77   68.106   0.0000   0.0000  1192.77   68.106  ?   ?   322.335   9.2263 0.000000 9.226320 
1 1 1  -10  -15    3 o  501.505   12.723  2888.72  146.156   0.0000   0.0000  2888.72  146.156  ?   ?   501.505   12.723 0.000000 12.72309 
1 1 1  -10  -15    4 o  424.575   11.148  2069.94  108.410   0.0000   0.0000  2069.94  108.410  ?   ?   424.575   11.148 0.000000 11.14790 
1 1 1  -10  -15    5 o  1353.67   30.735 21188.37  953.766   0.0000   0.0000 21188.37  953.766  ?   ?   1353.67   30.735 0.000000 30.73467 
1 1 1  -10  -15    6 f  620.496   21.016  4437.30  298.506   0.0000   0.0000  4437.30  298.506  ?   ?   620.496   21.016 0.000000 21.01564 
1 1 1  -10  -15    7 o  811.253   26.834  7608.93  498.366   0.0000   0.0000  7608.93  498.366  ?   ?   811.253   26.834 0.000000 26.83433 
1 1 1  -10  -15    8 o  543.099   13.191  3387.59  164.230   0.0000   0.0000  3387.59  164.230  ?   ?   543.099   13.191 0.000000 13.19089 
1 1 1  -10  -15    9 o  573.258   14.379  3779.06  188.817   0.0000   0.0000  3779.06  188.817  ?   ?   573.258   14.379 0.000000 14.37922 
1 1 1  -10  -15   10 o   80.515   7.4460   74.999   13.588   0.0000   0.0000   74.999   13.588  ?   ?    80.515   7.4460 0.000000 7.445985 
1 1 1  -10  -15   11 o  186.968   7.1593  401.617   30.629   0.0000   0.0000  401.617   30.629  ?   ?   186.968   7.1593 0.000000 7.159293 
1 1 1  -10  -15   12 o  434.048   11.082  2166.19  110.175   0.0000   0.0000  2166.19  110.175  ?   ?   434.048   11.082 0.000000 11.08153 
1 1 1  -10  -15   13 o   34.029   10.005   13.513   8.3222   4.9253   11.703   22.298   11.837   29.216   11.637   43.309   11.664 -14.09309 16.47596 
1 1 1  -10  -15   15 o  638.886   22.046  4766.02  322.406  4766.02  322.406   0.0000   0.0000  638.886   22.046  ?   ?  0.000000 22.04611 
1 1 1  -10  -15   16 o  461.732   11.598  2459.29  122.667  2637.19  175.372  2288.87  171.643  476.775   16.068  443.851   16.900 32.92416 23.31939 
1 1 1  -10  -15   17 o  194.380   7.0019  434.701   31.150  438.268   45.555  431.569   42.690  194.768   10.239  193.353   9.6618 1.414703 14.07767 
1 1 1  -10  -15   18 o  161.714   9.9365  302.572   36.659  302.572   36.659   0.0000   0.0000  161.714   9.9365  ?   ?  0.000000 9.936460 
1 1 1  -10  -15   19 o  442.215   15.980  2281.51  161.732   0.0000   0.0000  2281.51  161.732  ?   ?   442.215   15.980 0.000000 15.98004 
1 1 1  -10  -15   20 o  535.975   18.855  3382.39  231.312   0.0000   0.0000  3382.39  231.312  ?   ?   535.975   18.855 0.000000 18.85522 
1 1 1  -10  -15   21 o  105.042   8.4832  128.061   20.254   0.0000   0.0000  128.061   20.254  ?   ?   105.042   8.4832 0.000000 8.483165 
1 1 1  -10  -15   22 o   80.107   6.3049   74.290   11.485   89.634   17.483   62.640   15.233   87.668   8.8186   73.045   9.3084 14.62314 12.82235 
1 1 1  -10  -15   23 f   43.935   8.0936   22.977   7.8515   25.816   13.517   21.532   9.6455   46.283   12.464   42.272   10.093 4.011448 16.03806 
1 1 1  -10  -15   24 o  326.212   9.0367  1232.74   67.514  1430.21   97.391  1050.04   93.674  349.914   12.160  298.993   13.703 50.92178 18.32018 
1 1 1  -10  -15   25 o  266.348   8.1314  820.978   49.591  802.347   71.611  838.146   68.741  261.857   11.961  267.975   11.215 -6.118225 16.39613 
1 1 1  -10  -15   26 o  124.121   9.8254  180.162   27.729  180.162   27.729   0.0000   0.0000  124.121   9.8254  ?   ?  0.000000 9.825436 
1 1 1  -10  -15   27 f   56.928   10.217   38.890   12.844   38.890   12.844   0.0000   0.0000   56.928   10.217  ?   ?  0.000000 10.21726 
1 1 1  -10  -15   28 o  180.306   9.5855  380.121   39.479   0.0000   0.0000  380.121   39.479  ?   ?   180.306   9.5855 0.000000 9.585494 
1 1 1  -10  -15   29 o   42.944   11.930   22.491   12.163   0.0000   0.0000   22.491   12.163  ?   ?    42.944   11.930 0.000000 11.92960 
1 1 1  -10  -15   30 o  139.968   6.5718  227.758   21.028  209.278   30.272  244.988   29.231  132.924   10.008  144.357   8.8760 -11.43214 13.37684 
1 1 1  -10  -15   31 o  135.464   9.1844  217.484   28.353   0.0000   0.0000  217.484   28.353  ?   ?   135.464   9.1844 0.000000 9.184445 
1 1 1  -10  -15   32 o   84.170   7.7049   83.974   14.702   0.0000   0.0000   83.974   14.702  ?   ?    84.170   7.7049 0.000000 7.704916 
1 1 1  -10  -15   33 o  153.701   7.6486  279.916   26.865   0.0000   0.0000  279.916   26.865  ?   ?   153.701   7.6486 0.000000 7.648595 
1 1 1  -10  -15   34 o  123.453   7.6392  181.893   21.514   0.0000   0.0000  181.893   21.514  ?   ?   123.453   7.6392 0.000000 7.639219 
1 1 1  -10  -15   35 f   66.878   9.5819   55.713   14.271   0.0000   0.0000   55.713   14.271  ?   ?    66.878   9.5819 0.000000 9.581923 
1 1 1  -10  -15   36 o   46.047   11.626   28.261   12.272   0.0000   0.0000   28.261   12.272  ?   ?    46.047   11.626 0.000000 11.62592 
1 1 1  -10  -15   37 o   78.043   18.394   97.084   32.366   0.0000   0.0000   97.084   32.366  ?   ?    78.043   18.394 0.000000 18.39355 
1 1 1  -10  -15   38 o   39.485   11.911   21.511   11.678   0.0000   0.0000   21.511   11.678  ?   ?    39.485   11.911 0.000000 11.91131 
1 1 1  -10  -15   39 o   27.434   11.364   6.0669   11.687   0.0000   0.0000   6.0669   11.687  ?   ?    27.434   11.364 0.000000 11.36424 
1 1 1  -10  -15   40 o   39.836   12.941   23.876   13.527   0.0000   0.0000   23.876   13.527  ?   ?    39.836   12.941 0.000000 12.94076 
1 1 1  -10  -15   41 o   21.308   9.9231  -5.8644   11.805   0.0000   0.0000  -5.8644   11.805  ?   ?    21.308   9.9231 0.000000 9.923116 
1 1 1  -10  -14    1 o  382.920   14.766  1686.39  129.376   0.0000   0.0000  1686.39  129.376  ?   ?   382.920   14.766 0.000000 14.76589 
1 1 1  -10  -14    2 o  498.612   17.894  2861.14  204.202   0.0000   0.0000  2861.14  204.202  ?   ?   498.612   17.894 0.000000 17.89382 
1 1 1  -10  -14    3 o  514.868   12.851  3042.72  151.678   0.0000   0.0000  3042.72  151.678  ?   ?   514.868   12.851 0.000000 12.85076 
1 1 1  -10  -14    4 o  1188.46   27.677 16294.54  754.052   0.0000   0.0000 16294.54  754.052  ?   ?   1188.46   27.677 0.000000 27.67693 
1 1 1  -10  -14    5 o  345.503   9.5884  1370.42   75.871   0.0000   0.0000  1370.42   75.871  ?   ?   345.503   9.5884 0.000000 9.588403 
1 1 1  -10  -14    6 o  253.497   8.0140  737.733   46.513   0.0000   0.0000  737.733   46.513  ?   ?   253.497   8.0140 0.000000 8.014030 
1 1 1  -10  -14    7 o  263.554   11.230  798.581   67.696   0.0000   0.0000  798.581   67.696  ?   ?   263.554   11.230 0.000000 11.23033 
1 1 1  -10  -14    8 o  741.202   24.671  6343.73  418.621   0.0000   0.0000  6343.73  418.621  ?   ?   741.202   24.671 0.000000 24.67125 
1 1 1  -10  -14    9 o  279.614   8.4800  897.719   54.294   0.0000   0.0000  897.719   54.294  ?   ?   279.614   8.4800 0.000000 8.480041 
1 1 1  -10  -14   10 o  904.984   21.204  9441.67  439.908   0.0000   0.0000  9441.67  439.908  ?   ?   904.984   21.204 0.000000 21.20419 
1 1 1  -10  -14   11 o  937.685   21.509 10146.75  462.360   0.0000   0.0000 10146.75  462.360  ?   ?   937.685   21.509 0.000000 21.50920 
1 1 1  -10  -14   12 o  630.306   15.137  4571.90  218.727   0.0000   0.0000  4571.90  218.727  ?   ?   630.306   15.137 0.000000 15.13739 
1 1 1  -10  -14   13 o  113.448   6.7420  148.185   17.455   0.0000   0.0000  148.185   17.455  ?   ?   113.448   6.7420 0.000000 6.742022 
1 1 1  -10  -14   14 o  154.205   7.0333  273.484   24.798   0.0000   0.0000  273.484   24.798  ?   ?   154.205   7.0333 0.000000 7.033327 
1 1 1  -10  -14   15 o   25.661   11.332  -4.1542   13.071   0.0000   0.0000  -4.1542   13.071  ?   ?    25.661   11.332 0.000000 11.33217 
1 1 1  -10  -14   16 o  323.246   13.561  1208.19  100.270   0.0000   0.0000  1208.19  100.270  ?   ?   323.246   13.561 0.000000 13.56138 
1 1 1  -10  -14   17 o  513.041   18.306  3066.45  214.955  3066.45  214.955   0.0000   0.0000  513.041   18.306  ?   ?  0.000000 18.30594 
1 1 1  -10  -14   18 o  399.528   10.422  1841.33   95.369  1939.12  136.715  1748.64  133.103  408.763   14.613  388.015   14.992 20.74802 20.93567 
1 1 1  -10  -14   19 o  274.650   8.2344  868.939   51.787  838.438   74.785  897.040   71.783  268.992   12.159  278.462   11.268 -9.469482 16.57760 
1 1 1  -10  -14   20 o  207.094   9.9444  496.019   47.073   0.0000   0.0000  496.019   47.073  ?   ?   207.094   9.9444 0.000000 9.944418 
1 1 1  -10  -14   21 o  329.051   12.844  1258.93   96.700   0.0000   0.0000  1258.93   96.700  ?   ?   329.051   12.844 0.000000 12.84398 
1 1 1  -10  -14   22 o  131.478   6.3752  199.330   19.158  236.279   28.989  170.677   25.528  142.795   8.8998  121.214   9.2567 21.58041 12.84107 
1 1 1  -10  -14   23 o  237.596   10.590  655.744   57.537   0.0000   0.0000  655.744   57.537  ?   ?   237.596   10.590 0.000000 10.59010 
1 1 1  -10  -14   24 o  357.730   13.706  1500.23  112.193   0.0000   0.0000  1500.23  112.193  ?   ?   357.730   13.706 0.000000 13.70609 
1 1 1  -10  -14   25 o   85.483   6.6736   84.727   12.974   74.900   19.710   92.241   17.235   79.494   11.119   88.902   8.5625 -9.408051 14.03422 
1 1 1  -10  -14   26 o  251.099   7.8850  729.624   45.332  693.503   65.344  763.139   62.943  243.393   11.746  255.771   10.759 -12.37784 15.92846 
1 1 1  -10  -14   27 o  137.414   12.279  223.176   38.272   0.0000   0.0000  223.176   38.272  ?   ?   137.414   12.279 0.000000 12.27859 
1 1 1  -10  -14   28 o  218.567   12.462  564.286   62.182   0.0000   0.0000  564.286   62.182  ?   ?   218.567   12.462 0.000000 12.46179 
1 1 1  -10  -14   29 f   52.628   9.2225   33.211   10.721   0.0000   0.0000   33.211   10.721  ?   ?    52.628   9.2225 0.000000 9.222524 
1 1 1  -10  -14   30 o  145.461   7.2035  246.333   23.946   0.0000   0.0000  246.333   23.946  ?   ?   145.461   7.2035 0.000000 7.203488 
1 1 1  -10  -14   31 o  144.618   9.2475  247.261   30.497   0.0000   0.0000  247.261   30.497  ?   ?   144.618   9.2475 0.000000 9.247466 
1 1 1  -10  -14   32 o   35.242   11.588   14.620   10.830   0.0000   0.0000   14.620   10.830  ?   ?    35.242   11.588 0.000000 11.58758 
1 1 1  -10  -14   33 o   85.192   7.5881   86.179   14.664   0.0000   0.0000   86.179   14.664  ?   ?    85.192   7.5881 0.000000 7.588120 
1 1 1  -10  -14   34 o  146.693   7.6078  255.826   25.497   0.0000   0.0000  255.826   25.497  ?   ?   146.693   7.6078 0.000000 7.607831 
1 1 1  -10  -14   35 o   81.938   8.7009   81.861   16.094   0.0000   0.0000   81.861   16.094  ?   ?    81.938   8.7009 0.000000 8.700888 
1 1 1  -10  -14   36 o   58.443   10.349   43.662   13.358   0.0000   0.0000   43.662   13.358  ?   ?    58.443   10.349 0.000000 10.34919 
1 1 1  -10  -14   37 o   25.947   10.694   4.4604   10.279   0.0000   0.0000   4.4604   10.279  ?   ?    25.947   10.694 0.000000 10.69409 
1 1 1  -10  -14   39 f   90.138   8.8136  102.978   17.980   0.0000   0.0000  102.978   17.980  ?   ?    90.138   8.8136 0.000000 8.813594 
1 1 1  -10  -14   40 o   45.246   12.025   29.561   12.686   0.0000   0.0000   29.561   12.686  ?   ?    45.246   12.025 0.000000 12.02538 
1 1 1  -10  -14   41 o   30.988   12.431   11.599   13.450   0.0000   0.0000   11.599   13.450  ?   ?    30.988   12.431 0.000000 12.43069 
1 1 1  -10  -13    1 o  918.742   30.445  9772.30  640.336   0.0000   0.0000  9772.30  640.336  ?   ?   918.742   30.445 0.000000 30.44493 
1 1 1  -10  -13    2 o  674.311   22.984  5242.89  354.772   0.0000   0.0000  5242.89  354.772  ?   ?   674.311   22.984 0.000000 22.98398 
1 1 1  -10  -13    3 o  1215.17   39.783 17174.03  1106.75   0.0000   0.0000 17174.03  1106.75  ?   ?   1215.17   39.783 0.000000 39.78331 
1 1 1  -10  -13    4 o  1160.42   26.554 15525.26  706.379   0.0000   0.0000 15525.26  706.379  ?   ?   1160.42   26.554 0.000000 26.55367 
1 1 1  -10  -13    5 o  557.016   13.741  3561.93  175.464   0.0000   0.0000  3561.93  175.464  ?   ?   557.016   13.741 0.000000 13.74106 
1 1 1  -10  -13    6 o  596.510   14.439  4085.77  197.445   0.0000   0.0000  4085.77  197.445  ?   ?   596.510   14.439 0.000000 14.43878 
1 1 1  -10  -13    7 o  823.721   19.236  7803.03  363.248   0.0000   0.0000  7803.03  363.248  ?   ?   823.721   19.236 0.000000 19.23638 
1 1 1  -10  -13    8 o  777.188   25.772  6974.81  458.532   0.0000   0.0000  6974.81  458.532  ?   ?   777.188   25.772 0.000000 25.77184 
1 1 1  -10  -13    9 o  1046.86   34.251 12727.46  820.877   0.0000   0.0000 12727.46  820.877  ?   ?   1046.86   34.251 0.000000 34.25111 
1 1 1  -10  -13   10 o  1209.68   27.696 16921.10  768.030   0.0000   0.0000 16921.10  768.030  ?   ?   1209.68   27.696 0.000000 27.69551 
1 1 1  -10  -13   11 o  275.753   8.2970  873.160   52.390   0.0000   0.0000  873.160   52.390  ?   ?   275.753   8.2970 0.000000 8.297049 
1 1 1  -10  -13   12 o  469.554   12.098  2534.54  130.118   0.0000   0.0000  2534.54  130.118  ?   ?   469.554   12.098 0.000000 12.09801 
1 1 1  -10  -13   13 o  141.280   6.8835  229.529   22.227   0.0000   0.0000  229.529   22.227  ?   ?   141.280   6.8835 0.000000 6.883516 
1 1 1  -10  -13   14 o  236.891   7.6464  644.768   41.470   0.0000   0.0000  644.768   41.470  ?   ?   236.891   7.6464 0.000000 7.646367 
1 1 1  -10  -13   15 o  207.361   7.3763  494.247   35.008   0.0000   0.0000  494.247   35.008  ?   ?   207.361   7.3763 0.000000 7.376296 
1 1 1  -10  -13   16 o  405.656   15.614  1904.82  144.928   0.0000   0.0000  1904.82  144.928  ?   ?   405.656   15.614 0.000000 15.61375 
1 1 1  -10  -13   18 o  101.822   6.6319  119.591   15.396   0.0000   0.0000  119.591   15.396  ?   ?   101.822   6.6319 0.000000 6.631901 
1 1 1  -10  -13   19 o  148.216   6.9132  253.022   23.425   0.0000   0.0000  253.022   23.425  ?   ?   148.216   6.9132 0.000000 6.913168 
1 1 1  -10  -13   20 o  186.784   7.2115  401.808   30.821   0.0000   0.0000  401.808   30.821  ?   ?   186.784   7.2115 0.000000 7.211544 
1 1 1  -10  -13   21 o  201.094   9.8147  467.830   45.109   0.0000   0.0000  467.830   45.109  ?   ?   201.094   9.8147 0.000000 9.814721 
1 1 1  -10  -13   22 o   19.320   8.3511  -0.8567   6.7750   0.0000   0.0000  -0.8567   6.7750  ?   ?    19.320   8.3511 0.000000 8.351078 
1 1 1  -10  -13   23 o  568.703   14.213  3779.38  185.302   0.0000   0.0000  3779.38  185.302  ?   ?   568.703   14.213 0.000000 14.21334 
1 1 1  -10  -13   24 o  151.570   7.0404  265.293   24.396   0.0000   0.0000  265.293   24.396  ?   ?   151.570   7.0404 0.000000 7.040426 
1 1 1  -10  -13   26 o  216.629   7.8867  542.958   39.101   0.0000   0.0000  542.958   39.101  ?   ?   216.629   7.8867 0.000000 7.886742 
1 1 1  -10  -13   27 f  117.716   7.0229  160.540   18.866   0.0000   0.0000  160.540   18.866  ?   ?   117.716   7.0229 0.000000 7.022861 
1 1 1  -10  -13   28 o  168.569   11.924  334.992   45.781   0.0000   0.0000  334.992   45.781  ?   ?   168.569   11.924 0.000000 11.92399 
1 1 1  -10  -13   29 o  112.338   12.571  150.782   31.818   0.0000   0.0000  150.782   31.818  ?   ?   112.338   12.571 0.000000 12.57054 
1 1 1  -10  -13   30 o   87.416   7.4290   89.348   14.747   0.0000   0.0000   89.348   14.747  ?   ?    87.416   7.4290 0.000000 7.429009 
1 1 1  -10  -13   31 o   91.963   7.4888   99.173   15.651   0.0000   0.0000   99.173   15.651  ?   ?    91.963   7.4888 0.000000 7.488842 
1 1 1  -10  -13   32 o   42.000   11.644   21.924   11.601   0.0000   0.0000   21.924   11.601  ?   ?    42.000   11.644 0.000000 11.64415 
1 1 1  -10  -13   33 o  113.671   9.0322  154.520   23.343   0.0000   0.0000  154.520   23.343  ?   ?   113.671   9.0322 0.000000 9.032248 
1 1 1  -10  -13   34 o   66.967   8.6732   54.342   13.002   0.0000   0.0000   54.342   13.002  ?   ?    66.967   8.6732 0.000000 8.673182 
1 1 1  -10  -13   35 o   70.768   9.1053   61.399   14.430   0.0000   0.0000   61.399   14.430  ?   ?    70.768   9.1053 0.000000 9.105343 
1 1 1  -10  -13   36 o   51.273   11.149   34.156   12.730   0.0000   0.0000   34.156   12.730  ?   ?    51.273   11.149 0.000000 11.14879 
1 1 1  -10  -13   37 o   23.636   11.503 -27.6522   19.937   0.0000   0.0000 -27.6522   19.937  ?   ?    23.636   11.503 0.000000 11.50305 
1 1 1  -10  -13   38 o   71.488   9.4450   64.955   15.100   0.0000   0.0000   64.955   15.100  ?   ?    71.488   9.4450 0.000000 9.444959 
1 1 1  -10  -13   39 o   55.502   19.058   54.445   29.278   0.0000   0.0000   54.445   29.278  ?   ?    55.502   19.058 0.000000 19.05814 
1 1 1  -10  -13   40 o   54.915   10.741   41.026   13.038   0.0000   0.0000   41.026   13.038  ?   ?    54.915   10.741 0.000000 10.74144 
1 1 1  -10  -13   41 o   44.568   13.371   30.521   14.745   0.0000   0.0000   30.521   14.745  ?   ?    44.568   13.371 0.000000 13.37126 
1 1 1  -10  -12    1 o  269.631   8.3303  834.742   51.429  849.675   71.556  818.784   73.967  271.826   11.509  266.781   12.126 5.044373 16.71831 
1 1 1  -10  -12    2 o  304.446   12.796  1066.02   89.108   0.0000   0.0000  1066.02   89.108  ?   ?   304.446   12.796 0.000000 12.79615 
1 1 1  -10  -12    3 o  702.137   23.815  5686.91  382.769   0.0000   0.0000  5686.91  382.769  ?   ?   702.137   23.815 0.000000 23.81469 
1 1 1  -10  -12    4 o  627.856   21.606  4541.80  310.514   0.0000   0.0000  4541.80  310.514  ?   ?   627.856   21.606 0.000000 21.60576 
1 1 1  -10  -12    5 o  402.875   10.734  1863.50   99.049   0.0000   0.0000  1863.50   99.049  ?   ?   402.875   10.734 0.000000 10.73417 
1 1 1  -10  -12    6 o  193.280   7.0965  428.948   31.390   0.0000   0.0000  428.948   31.390  ?   ?   193.280   7.0965 0.000000 7.096498 
1 1 1  -10  -12    7 o  1060.94   24.757 12968.42  602.126   0.0000   0.0000 12968.42  602.126  ?   ?   1060.94   24.757 0.000000 24.75686 
1 1 1  -10  -12    8 o  110.194   6.4829  139.715   16.304   0.0000   0.0000  139.715   16.304  ?   ?   110.194   6.4829 0.000000 6.482878 
1 1 1  -10  -12    9 o  300.596   12.083  1038.83   83.097   0.0000   0.0000  1038.83   83.097  ?   ?   300.596   12.083 0.000000 12.08334 
1 1 1  -10  -12   10 o  352.548   13.415  1429.39  108.219   0.0000   0.0000  1429.39  108.219  ?   ?   352.548   13.415 0.000000 13.41459 
1 1 1  -10  -12   11 o  603.327   14.640  4182.94  202.481   0.0000   0.0000  4182.94  202.481  ?   ?   603.327   14.640 0.000000 14.63971 
1 1 1  -10  -12   12 o  632.323   15.343  4597.85  222.410   0.0000   0.0000  4597.85  222.410  ?   ?   632.323   15.343 0.000000 15.34320 
1 1 1  -10  -12   13 o  273.388   8.3656  858.484   52.368   0.0000   0.0000  858.484   52.368  ?   ?   273.388   8.3656 0.000000 8.365627 
1 1 1  -10  -12   14 f  420.700   11.139  2035.22  107.331   0.0000   0.0000  2035.22  107.331  ?   ?   420.700   11.139 0.000000 11.13876 
1 1 1  -10  -12   15 o  226.398   7.6107  589.040   39.444   0.0000   0.0000  589.040   39.444  ?   ?   226.398   7.6107 0.000000 7.610745 
1 1 1  -10  -12   17 o  165.079   10.749  315.029   40.458   0.0000   0.0000  315.029   40.458  ?   ?   165.079   10.749 0.000000 10.74925 
1 1 1  -10  -12   18 o  255.708   12.157  756.084   71.062   0.0000   0.0000  756.084   71.062  ?   ?   255.708   12.157 0.000000 12.15740 
1 1 1  -10  -12   19 o  155.889   6.8556  279.767   24.440   0.0000   0.0000  279.767   24.440  ?   ?   155.889   6.8556 0.000000 6.855595 
1 1 1  -10  -12   20 o  202.370   7.4403  471.593   34.458   0.0000   0.0000  471.593   34.458  ?   ?   202.370   7.4403 0.000000 7.440296 
1 1 1  -10  -12   21 o  161.777   6.9586  301.516   25.747   0.0000   0.0000  301.516   25.747  ?   ?   161.777   6.9586 0.000000 6.958632 
1 1 1  -10  -12   22 o  107.268   8.3872  133.417   20.461   0.0000   0.0000  133.417   20.461  ?   ?   107.268   8.3872 0.000000 8.387171 
1 1 1  -10  -12   23 o  346.883   13.343  1403.32  105.907   0.0000   0.0000  1403.32  105.907  ?   ?   346.883   13.343 0.000000 13.34301 
1 1 1  -10  -12   24 o  139.191   6.9596  223.713   22.137   0.0000   0.0000  223.713   22.137  ?   ?   139.191   6.9596 0.000000 6.959630 
1 1 1  -10  -12   25 o  164.567   7.0076  312.698   26.377   0.0000   0.0000  312.698   26.377  ?   ?   164.567   7.0076 0.000000 7.007644 
1 1 1  -10  -12   26 o  199.962   7.6469  462.267   34.989   0.0000   0.0000  462.267   34.989  ?   ?   199.962   7.6469 0.000000 7.646935 
1 1 1  -10  -12   27 o  117.952   7.0436  161.127   18.959   0.0000   0.0000  161.127   18.959  ?   ?   117.952   7.0436 0.000000 7.043630 
1 1 1  -10  -12   28 o  363.028   10.225  1536.89   85.012   0.0000   0.0000  1536.89   85.012  ?   ?   363.028   10.225 0.000000 10.22519 
1 1 1  -10  -12   29 o  245.682   12.997  714.856   72.941   0.0000   0.0000  714.856   72.941  ?   ?   245.682   12.997 0.000000 12.99708 
1 1 1  -10  -12   30 o  165.827   12.159  327.050   45.901   0.0000   0.0000  327.050   45.901  ?   ?   165.827   12.159 0.000000 12.15883 
1 1 1  -10  -12   31 o   76.324   7.6830   68.509   13.260   0.0000   0.0000   68.509   13.260  ?   ?    76.324   7.6830 0.000000 7.683007 
1 1 1  -10  -12   32 o  154.083   7.4473  278.046   26.228   0.0000   0.0000  278.046   26.228  ?   ?   154.083   7.4473 0.000000 7.447315 
1 1 1  -10  -12   33 o   34.875   11.225   14.512   10.192   0.0000   0.0000   14.512   10.192  ?   ?    34.875   11.225 0.000000 11.22457 
1 1 1  -10  -12   34 f   48.925   10.871   30.158   11.877   0.0000   0.0000   30.158   11.877  ?   ?    48.925   10.871 0.000000 10.87130 
1 1 1  -10  -12   35 o   54.710   10.205   37.523   12.329   0.0000   0.0000   37.523   12.329  ?   ?    54.710   10.205 0.000000 10.20544 
1 1 1  -10  -12   36 o   18.501   8.6254  -7.2744   8.9579   0.0000   0.0000  -7.2744   8.9579  ?   ?    18.501   8.6254 0.000000 8.625381 
1 1 1  -10  -12   37 o   47.831   12.355   30.852   13.642   0.0000   0.0000   30.852   13.642  ?   ?    47.831   12.355 0.000000 12.35458 
1 1 1  -10  -12   38 o   93.630   8.3908  108.421   17.819   0.0000   0.0000  108.421   17.819  ?   ?    93.630   8.3908 0.000000 8.390787 
1 1 1  -10  -12   39 o   38.891   11.756   20.629   11.367   0.0000   0.0000   20.629   11.367  ?   ?    38.891   11.756 0.000000 11.75610 
1 1 1  -10  -12   40 o   35.026   15.964   4.8030   28.301   0.0000   0.0000   4.8030   28.301  ?   ?    35.026   15.964 0.000000 15.96371 
1 1 1  -10  -12   41 o   70.655   10.306   67.151   16.202   0.0000   0.0000   67.151   16.202  ?   ?    70.655   10.306 0.000000 10.30640 
1 1 1  -10  -12   42 o   27.903   11.405   7.6532   11.566   0.0000   0.0000   7.6532   11.566  ?   ?    27.903   11.405 0.000000 11.40489 
1 1 1  -10  -11    1 o  436.759   11.324  2191.47  113.284  2256.04  158.950  2124.80  161.495  442.697   15.687  429.520   16.432 13.17670 22.71739 
1 1 1  -10  -11    2 o  329.924   9.3667  1249.90   70.772  1326.13   98.839  1169.70  101.384  339.594   12.719  318.800   13.906 20.79361 18.84494 
1 1 1  -10  -11    3 o  236.561   11.292  643.728   61.059   0.0000   0.0000  643.728   61.059  ?   ?   236.561   11.292 0.000000 11.29182 
1 1 1  -10  -11    4 o  699.979   23.749  5651.54  380.537   0.0000   0.0000  5651.54  380.537  ?   ?   699.979   23.749 0.000000 23.74879 
1 1 1  -10  -11    5 o  254.912   11.705  747.238   68.218   0.0000   0.0000  747.238   68.218  ?   ?   254.912   11.705 0.000000 11.70506 
1 1 1  -10  -11    6 o  538.306   13.425  3326.23  165.671   0.0000   0.0000  3326.23  165.671  ?   ?   538.306   13.425 0.000000 13.42516 
1 1 1  -10  -11    7 o  1047.86   24.166 12644.68  580.505   0.0000   0.0000 12644.68  580.505  ?   ?   1047.86   24.166 0.000000 24.16594 
1 1 1  -10  -11    8 o  287.769   8.4499  950.587   55.683   0.0000   0.0000  950.587   55.683  ?   ?   287.769   8.4499 0.000000 8.449859 
1 1 1  -10  -11    9 o  298.500   8.5896  1022.83   58.717   0.0000   0.0000  1022.83   58.717  ?   ?   298.500   8.5896 0.000000 8.589624 
1 1 1  -10  -11   10 o  819.626   27.088  7763.69  508.272   0.0000   0.0000  7763.69  508.272  ?   ?   819.626   27.088 0.000000 27.08812 
1 1 1  -10  -11   11 o  603.039   20.500  4192.21  282.991   0.0000   0.0000  4192.21  282.991  ?   ?   603.039   20.500 0.000000 20.50033 
1 1 1  -10  -11   12 o  938.672   21.626 10159.02  465.365   0.0000   0.0000 10159.02  465.365  ?   ?   938.672   21.626 0.000000 21.62622 
1 1 1  -10  -11   13 o  326.112   9.0176  1221.40   67.351   0.0000   0.0000  1221.40   67.351  ?   ?   326.112   9.0176 0.000000 9.017622 
1 1 1  -10  -11   14 o  298.782   8.8438  1025.59   60.508   0.0000   0.0000  1025.59   60.508  ?   ?   298.782   8.8438 0.000000 8.843781 
1 1 1  -10  -11   16 o  104.329   7.0025  125.495   16.651   0.0000   0.0000  125.495   16.651  ?   ?   104.329   7.0025 0.000000 7.002537 
1 1 1  -10  -11   17 o  248.760   8.2070  711.730   46.738   0.0000   0.0000  711.730   46.738  ?   ?   248.760   8.2070 0.000000 8.206963 
1 1 1  -10  -11   18 o  278.083   12.617  894.034   80.223   0.0000   0.0000  894.034   80.223  ?   ?   278.083   12.617 0.000000 12.61709 
1 1 1  -10  -11   19 o  205.340   11.311  487.755   53.040   0.0000   0.0000  487.755   53.040  ?   ?   205.340   11.311 0.000000 11.31137 
1 1 1  -10  -11   20 o  106.482   6.6888  130.800   16.245   0.0000   0.0000  130.800   16.245  ?   ?   106.482   6.6888 0.000000 6.688845 
1 1 1  -10  -11   21 o  161.661   6.9691  301.034   25.767   0.0000   0.0000  301.034   25.767  ?   ?   161.661   6.9691 0.000000 6.969077 
1 1 1  -10  -11   22 o  226.237   7.7279  589.938   40.021   0.0000   0.0000  589.938   40.021  ?   ?   226.237   7.7279 0.000000 7.727924 
1 1 1  -10  -11   23 o  104.957   8.3610  127.808   19.951   0.0000   0.0000  127.808   19.951  ?   ?   104.957   8.3610 0.000000 8.361030 
1 1 1  -10  -11   24 o  183.628   9.4999  390.879   39.855   0.0000   0.0000  390.879   39.855  ?   ?   183.628   9.4999 0.000000 9.499880 
1 1 1  -10  -11   25 o  244.684   8.0726  691.788   45.219   0.0000   0.0000  691.788   45.219  ?   ?   244.684   8.0726 0.000000 8.072571 
1 1 1  -10  -11   26 o  314.883   9.3586  1149.16   67.481   0.0000   0.0000  1149.16   67.481  ?   ?   314.883   9.3586 0.000000 9.358633 
1 1 1  -10  -11   27 o   77.275   7.4801   69.578   13.085   0.0000   0.0000   69.578   13.085  ?   ?    77.275   7.4801 0.000000 7.480052 
1 1 1  -10  -11   28 f  169.436   7.4146  332.422   28.730   0.0000   0.0000  332.422   28.730  ?   ?   169.436   7.4146 0.000000 7.414556 
1 1 1  -10  -11   29 o  250.225   13.071  740.429   74.721   0.0000   0.0000  740.429   74.721  ?   ?   250.225   13.071 0.000000 13.07136 
1 1 1  -10  -11   30 o  114.435   12.555  156.669   32.395   0.0000   0.0000  156.669   32.395  ?   ?   114.435   12.555 0.000000 12.55477 
1 1 1  -10  -11   31 o   42.112   15.282   18.617   19.033   0.0000   0.0000   18.617   19.033  ?   ?    42.112   15.282 0.000000 15.28246 
1 1 1  -10  -11   32 o   30.349   10.019   10.499   8.0942   0.0000   0.0000   10.499   8.0942  ?   ?    30.349   10.019 0.000000 10.01927 
1 1 1  -10  -11   33 o   27.617   10.005   7.7523   8.1538   0.0000   0.0000   7.7523   8.1538  ?   ?    27.617   10.005 0.000000 10.00550 
1 1 1  -10  -11   34 o   58.158   10.183   41.777   13.082   0.0000   0.0000   41.777   13.082  ?   ?    58.158   10.183 0.000000 10.18309 
1 1 1  -10  -11   35 o  129.018   9.3030  201.568   27.330   0.0000   0.0000  201.568   27.330  ?   ?   129.018   9.3030 0.000000 9.302957 
1 1 1  -10  -11   37 o  129.461   7.8590  202.808   23.214   0.0000   0.0000  202.808   23.214  ?   ?   129.461   7.8590 0.000000 7.858957 
1 1 1  -10  -11   38 o   39.649   11.711   21.040   11.381   0.0000   0.0000   21.040   11.381  ?   ?    39.649   11.711 0.000000 11.71149 
1 1 1  -10  -11   39 o   35.407   11.340   16.550   10.411   0.0000   0.0000   16.550   10.411  ?   ?    35.407   11.340 0.000000 11.34011 
1 1 1  -10  -11   40 o   52.436   12.040   38.380   14.167   0.0000   0.0000   38.380   14.167  ?   ?    52.436   12.040 0.000000 12.03986 
1 1 1  -10  -11   41 o   67.589   20.649   91.201   34.941   0.0000   0.0000   91.201   34.941  ?   ?    67.589   20.649 0.000000 20.64867 
1 1 1  -10  -11   42 o   33.789   15.096   8.4358   23.882   0.0000   0.0000   8.4358   23.882  ?   ?    33.789   15.096 0.000000 15.09586 
1 1 1  -10  -10    1 o  310.910   9.0107  1110.18   64.156  1137.53   89.848  1081.73   91.639  314.437   12.489  306.560   13.070 7.877136 18.07752 
1 1 1  -10  -10    2 f  228.917   7.6994  601.783   40.347  629.345   56.148  572.355   58.018  233.924   10.497  222.988   11.387 10.93561 15.48740 
1 1 1  -10  -10    3 o  608.525   14.782  4254.90  206.204  4425.75  290.178  4080.62  293.076  619.596   20.458  594.734   21.532 24.86243 29.70046 
1 1 1  -10  -10    4 o  347.069   13.825  1385.49  109.773   0.0000   0.0000  1385.49  109.773  ?   ?   347.069   13.825 0.000000 13.82459 
1 1 1  -10  -10    5 o  147.471   9.8199  250.593   33.009   0.0000   0.0000  250.593   33.009  ?   ?   147.471   9.8199 0.000000 9.819852 
1 1 1  -10  -10    6 o  1006.32   33.141 11723.18  763.485   0.0000   0.0000 11723.18  763.485  ?   ?   1006.32   33.141 0.000000 33.14057 
1 1 1  -10  -10    7 o  422.042   10.984  2044.96  106.183   0.0000   0.0000  2044.96  106.183  ?   ?   422.042   10.984 0.000000 10.98425 
1 1 1  -10  -10    8 f  319.303   9.1061  1170.35   66.587   0.0000   0.0000  1170.35   66.587  ?   ?   319.303   9.1061 0.000000 9.106071 
1 1 1  -10  -10    9 o  1012.09   23.274 11794.98  539.993   0.0000   0.0000 11794.98  539.993  ?   ?   1012.09   23.274 0.000000 23.27396 
1 1 1  -10  -10   10 o  107.262   6.5973  132.426   16.144   0.0000   0.0000  132.426   16.144  ?   ?   107.262   6.5973 0.000000 6.597297 
1 1 1  -10  -10   11 o  736.472   24.533  6261.75  413.619   0.0000   0.0000  6261.75  413.619  ?   ?   736.472   24.533 0.000000 24.53307 
1 1 1  -10  -10   12 o  889.527   29.307  9169.79  596.802   0.0000   0.0000  9169.79  596.802  ?   ?   889.527   29.307 0.000000 29.30657 
1 1 1  -10  -10   13 o  660.117   15.674  5011.41  237.193   0.0000   0.0000  5011.41  237.193  ?   ?   660.117   15.674 0.000000 15.67404 
1 1 1  -10  -10   15 f  324.184   9.1959  1207.72   68.273   0.0000   0.0000  1207.72   68.273  ?   ?   324.184   9.1959 0.000000 9.195940 
1 1 1  -10  -10   16 o  127.955   6.7368  188.408   19.691   0.0000   0.0000  188.408   19.691  ?   ?   127.955   6.7368 0.000000 6.736759 
1 1 1  -10  -10   17 o  506.152   12.634  2951.60  146.594   0.0000   0.0000  2951.60  146.594  ?   ?   506.152   12.634 0.000000 12.63385 
1 1 1  -10  -10   18 f  208.031   7.3905  497.723   35.189   0.0000   0.0000  497.723   35.189  ?   ?   208.031   7.3905 0.000000 7.390462 
1 1 1  -10  -10   19 o  173.657   11.062  348.978   43.809   0.0000   0.0000  348.978   43.809  ?   ?   173.657   11.062 0.000000 11.06198 
1 1 1  -10  -10   20 o  460.785   17.314  2475.75  182.563   0.0000   0.0000  2475.75  182.563  ?   ?   460.785   17.314 0.000000 17.31364 
1 1 1  -10  -10   21 o  197.630   7.2793  449.720   32.923   0.0000   0.0000  449.720   32.923  ?   ?   197.630   7.2793 0.000000 7.279315 
1 1 1  -10  -10   22 o  203.291   7.3757  476.114   34.316   0.0000   0.0000  476.114   34.316  ?   ?   203.291   7.3757 0.000000 7.375671 
1 1 1  -10  -10   23 o  235.370   7.7563  638.764   41.794   0.0000   0.0000  638.764   41.794  ?   ?   235.370   7.7563 0.000000 7.756252 
1 1 1  -10  -10   24 o  345.979   13.306  1396.35  105.340   0.0000   0.0000  1396.35  105.340  ?   ?   345.979   13.306 0.000000 13.30628 
1 1 1  -10  -10   25 f   93.516   8.4367  101.773   17.893   0.0000   0.0000  101.773   17.893  ?   ?    93.516   8.4367 0.000000 8.436749 
1 1 1  -10  -10   26 o  349.720   9.8597  1418.30   78.967   0.0000   0.0000  1418.30   78.967  ?   ?   349.720   9.8597 0.000000 9.859677 
1 1 1  -10  -10   27 o  241.815   8.1154  676.530   44.924   0.0000   0.0000  676.530   44.924  ?   ?   241.815   8.1154 0.000000 8.115418 
1 1 1  -10  -10   28 o  336.932   9.5665  1319.38   73.817   0.0000   0.0000  1319.38   73.817  ?   ?   336.932   9.5665 0.000000 9.566479 
1 1 1  -10  -10   29 o  100.498   12.873  120.633   28.977   0.0000   0.0000  120.633   28.977  ?   ?   100.498   12.873 0.000000 12.87278 
1 1 1  -10  -10   30 o   88.594   7.4773   91.582   15.045   0.0000   0.0000   91.582   15.045  ?   ?    88.594   7.4773 0.000000 7.477299 
1 1 1  -10  -10   31 o  245.216   13.415  721.337   75.125   0.0000   0.0000  721.337   75.125  ?   ?   245.216   13.415 0.000000 13.41513 
1 1 1  -10  -10   32 o   97.779   14.136  118.260   30.767   0.0000   0.0000  118.260   30.767  ?   ?    97.779   14.136 0.000000 14.13552 
1 1 1  -10  -10   33 f  105.093   7.2844  129.780   17.441   0.0000   0.0000  129.780   17.441  ?   ?   105.093   7.2844 0.000000 7.284412 
1 1 1  -10  -10   34 o   24.826   9.8678   4.3110   8.3983   0.0000   0.0000   4.3110   8.3983  ?   ?    24.826   9.8678 0.000000 9.867831 
1 1 1  -10  -10   36 o   18.879   8.7791  -7.2199   9.1856   0.0000   0.0000  -7.2199   9.1856  ?   ?    18.879   8.7791 0.000000 8.779079 
1 1 1  -10  -10   37 o   18.112   8.3331  -5.0634   7.9569   0.0000   0.0000  -5.0634   7.9569  ?   ?    18.112   8.3331 0.000000 8.333089 
1 1 1  -10  -10   38 o   75.253   8.8897   70.449   15.040   0.0000   0.0000   70.449   15.040  ?   ?    75.253   8.8897 0.000000 8.889739 
1 1 1  -10  -10   39 o   59.357   9.9446   45.322   13.054   0.0000   0.0000   45.322   13.054  ?   ?    59.357   9.9446 0.000000 9.944553 
1 1 1  -10  -10   40 o   36.755   11.016   18.279   10.012   0.0000   0.0000   18.279   10.012  ?   ?    36.755   11.016 0.000000 11.01587 
1 1 1  -10  -10   41 o   59.414   10.563   47.527   13.859   0.0000   0.0000   47.527   13.859  ?   ?    59.414   10.563 0.000000 10.56263 
1 1 1  -10  -10   42 o   39.243   16.960   21.124   27.934   0.0000   0.0000   21.124   27.934  ?   ?    39.243   16.960 0.000000 16.96015 
1 1 1  -10   -9    1 o  158.566   6.8247  288.931   24.750  287.458   34.553  290.483   35.468  157.965   9.5868  158.779   9.7918 -0.8146667 13.70352 
1 1 1  -10   -9    2 o  452.308   11.614  2350.90  120.329  2349.50  169.236  2352.33  171.122  451.612   16.374  451.861   16.548 -0.2481689 23.27929 
1 1 1  -10   -9    3 o  336.690   9.4463  1301.80   72.838  1294.61  101.959  1309.28  104.092  335.451   13.285  337.330   13.488 -1.878571 18.93167 
1 1 1  -10   -9    4 o  737.005   17.512  6246.43  295.871  6606.45  417.008  5881.47  419.855  756.471   24.077  713.350   25.716 43.12073 35.22844 
1 1 1  -10   -9    5 o  124.870   9.5659  179.923   27.175   0.0000   0.0000  179.923   27.175  ?   ?   124.870   9.5659 0.000000 9.565947 
1 1 1  -10   -9    6 f  307.377   12.881  1086.34   90.565   0.0000   0.0000  1086.34   90.565  ?   ?   307.377   12.881 0.000000 12.88116 
1 1 1  -10   -9    7 o  428.443   15.976  2111.12  156.640   0.0000   0.0000  2111.12  156.640  ?   ?   428.443   15.976 0.000000 15.97614 
1 1 1  -10   -9    8 o  640.180   15.414  4706.19  226.206   0.0000   0.0000  4706.19  226.206  ?   ?   640.180   15.414 0.000000 15.41358 
1 1 1  -10   -9    9 o  467.771   12.114  2512.70  129.794   0.0000   0.0000  2512.70  129.794  ?   ?   467.771   12.114 0.000000 12.11402 
1 1 1  -10   -9   10 o  636.788   15.076  4657.12  220.073   0.0000   0.0000  4657.12  220.073  ?   ?   636.788   15.076 0.000000 15.07553 
1 1 1  -10   -9   11 o  260.777   8.3064  780.789   49.594   0.0000   0.0000  780.789   49.594  ?   ?   260.777   8.3064 0.000000 8.306409 
1 1 1  -10   -9   12 o  536.267   18.538  3312.53  227.557   0.0000   0.0000  3312.53  227.557  ?   ?   536.267   18.538 0.000000 18.53800 
1 1 1  -10   -9   14 o  286.700   8.6901  944.109   57.049   0.0000   0.0000  944.109   57.049  ?   ?   286.700   8.6901 0.000000 8.690061 
1 1 1  -10   -9   15 o  211.929   7.4083  515.982   35.937   0.0000   0.0000  515.982   35.937  ?   ?   211.929   7.4083 0.000000 7.408276 
1 1 1  -10   -9   16 o  404.628   10.630  1883.09   98.520   0.0000   0.0000  1883.09   98.520  ?   ?   404.628   10.630 0.000000 10.63034 
1 1 1  -10   -9   17 o  227.880   7.7702  596.998   40.532   0.0000   0.0000  596.998   40.532  ?   ?   227.880   7.7702 0.000000 7.770173 
1 1 1  -10   -9   18 o  199.645   7.4607  458.428   34.086   0.0000   0.0000  458.428   34.086  ?   ?   199.645   7.4607 0.000000 7.460651 
1 1 1  -10   -9   19 o  111.344   6.6907  142.888   16.999   0.0000   0.0000  142.888   16.999  ?   ?   111.344   6.6907 0.000000 6.690654 
1 1 1  -10   -9   20 o  111.526   11.417  144.974   28.777   0.0000   0.0000  144.974   28.777  ?   ?   111.526   11.417 0.000000 11.41654 
1 1 1  -10   -9   21 o  206.564   11.513  494.299   54.302   0.0000   0.0000  494.299   54.302  ?   ?   206.564   11.513 0.000000 11.51283 
1 1 1  -10   -9   22 o  392.085   10.311  1775.68   92.597   0.0000   0.0000  1775.68   92.597  ?   ?   392.085   10.311 0.000000 10.31082 
1 1 1  -10   -9   23 o  355.967   9.7244  1464.06   79.280   0.0000   0.0000  1464.06   79.280  ?   ?   355.967   9.7244 0.000000 9.724438 
1 1 1  -10   -9   24 o  182.956   7.2054  386.017   30.162   0.0000   0.0000  386.017   30.162  ?   ?   182.956   7.2054 0.000000 7.205444 
1 1 1  -10   -9   25 o  442.606   16.119  2305.61  163.276   0.0000   0.0000  2305.61  163.276  ?   ?   442.606   16.119 0.000000 16.11878 
1 1 1  -10   -9   26 o  337.353   13.134  1330.72  101.376   0.0000   0.0000  1330.72  101.376  ?   ?   337.353   13.134 0.000000 13.13355 
1 1 1  -10   -9   27 f  191.447   7.4053  423.508   32.439   0.0000   0.0000  423.508   32.439  ?   ?   191.447   7.4053 0.000000 7.405279 
1 1 1  -10   -9   28 o  157.193   7.1696  285.804   25.768   0.0000   0.0000  285.804   25.768  ?   ?   157.193   7.1696 0.000000 7.169570 
1 1 1  -10   -9   29 o  194.915   7.5230  439.922   33.552   0.0000   0.0000  439.922   33.552  ?   ?   194.915   7.5230 0.000000 7.523044 
1 1 1  -10   -9   30 o   89.223   14.590   97.039   28.811   0.0000   0.0000   97.039   28.811  ?   ?    89.223   14.590 0.000000 14.58977 
1 1 1  -10   -9   31 o  229.347   8.1756  612.989   42.916   0.0000   0.0000  612.989   42.916  ?   ?   229.347   8.1756 0.000000 8.175565 
1 1 1  -10   -9   32 o   43.538   16.067   19.751   21.171   0.0000   0.0000   19.751   21.171  ?   ?    43.538   16.067 0.000000 16.06672 
1 1 1  -10   -9   33 o  100.252   14.122  125.519   31.558   0.0000   0.0000  125.519   31.558  ?   ?   100.252   14.122 0.000000 14.12247 
1 1 1  -10   -9   34 o   60.943   16.884   49.705   24.399   0.0000   0.0000   49.705   24.399  ?   ?    60.943   16.884 0.000000 16.88354 
1 1 1  -10   -9   35 o   67.794   9.4596   56.138   14.302   0.0000   0.0000   56.138   14.302  ?   ?    67.794   9.4596 0.000000 9.459598 
1 1 1  -10   -9   36 o   78.827   9.9472   76.732   17.576   0.0000   0.0000   76.732   17.576  ?   ?    78.827   9.9472 0.000000 9.947236 
1 1 1  -10   -9   37 o   53.108   11.724   36.866   13.892   0.0000   0.0000   36.866   13.892  ?   ?    53.108   11.724 0.000000 11.72426 
1 1 1  -10   -9   38 o   77.490   8.3326   73.794   14.570   0.0000   0.0000   73.794   14.570  ?   ?    77.490   8.3326 0.000000 8.332609 
1 1 1  -10   -9   39 o   38.095   11.227   19.244   10.468   0.0000   0.0000   19.244   10.468  ?   ?    38.095   11.227 0.000000 11.22660 
1 1 1  -10   -9   40 o   52.421   11.189   37.017   13.037   0.0000   0.0000   37.017   13.037  ?   ?    52.421   11.189 0.000000 11.18918 
1 1 1  -10   -9   41 o   35.854   12.174   17.734   11.939   0.0000   0.0000   17.734   11.939  ?   ?    35.854   12.174 0.000000 12.17367 
1 1 1  -10   -9   42 o   47.371   12.091   32.064   13.173   0.0000   0.0000   32.064   13.173  ?   ?    47.371   12.091 0.000000 12.09098 
1 1 1  -10   -8    1 o  649.607   15.637  4855.60  232.867  5010.98  328.682  4699.00  329.969  658.373   21.807  637.319   22.621 21.05408 31.42075 
1 1 1  -10   -8    2 o  441.890   11.440  2243.96  115.787  2291.10  163.061  2196.02  164.442  445.969   15.975  436.538   16.462 9.431244 22.93887 
1 1 1  -10   -8    3 o  917.455   21.384  9706.54  449.756 10056.50  635.135  9354.55  636.971  930.748   29.805  897.172   31.017 33.57520 43.01636 
1 1 1  -10   -8    4 f  491.276   12.396  2773.05  139.499  2842.73  196.171  2701.78  198.411  496.863   17.249  484.286   17.902 12.57654 24.85994 
1 1 1  -10   -8    5 o  323.478   9.2635  1201.38   68.624  1285.65   95.966  1113.20   98.168  334.417   12.540  311.043   13.802 23.37384 18.64783 
1 1 1  -10   -8    6 o  473.300   17.179  2577.55  186.081   0.0000   0.0000  2577.55  186.081  ?   ?   473.300   17.179 0.000000 17.17856 
1 1 1  -10   -8    7 o  656.096   22.446  4959.14  337.108   0.0000   0.0000  4959.14  337.108  ?   ?   656.096   22.446 0.000000 22.44616 
1 1 1  -10   -8    8 o  593.317   14.400  4041.31  195.867   0.0000   0.0000  4041.31  195.867  ?   ?   593.317   14.400 0.000000 14.40043 
1 1 1  -10   -8    9 o  620.014   14.787  4413.77  210.178   0.0000   0.0000  4413.77  210.178  ?   ?   620.014   14.787 0.000000 14.78725 
1 1 1  -10   -8   10 o  389.307   10.491  1740.06   93.546   0.0000   0.0000  1740.06   93.546  ?   ?   389.307   10.491 0.000000 10.49127 
1 1 1  -10   -8   11 o  314.858   9.0174  1138.09   65.020   0.0000   0.0000  1138.09   65.020  ?   ?   314.858   9.0174 0.000000 9.017356 
1 1 1  -10   -8   13 o  746.314   24.862  6438.41  424.763   0.0000   0.0000  6438.41  424.763  ?   ?   746.314   24.862 0.000000 24.86181 
1 1 1  -10   -8   14 o  850.610   28.144  8396.11  548.040   0.0000   0.0000  8396.11  548.040  ?   ?   850.610   28.144 0.000000 28.14365 
1 1 1  -10   -8   15 o  435.587   11.090  2180.97  110.652   0.0000   0.0000  2180.97  110.652  ?   ?   435.587   11.090 0.000000 11.09023 
1 1 1  -10   -8   16 o  463.332   12.201  2470.73  129.485   0.0000   0.0000  2470.73  129.485  ?   ?   463.332   12.201 0.000000 12.20133 
1 1 1  -10   -8   17 o  265.415   8.2059  809.771   49.869   0.0000   0.0000  809.771   49.869  ?   ?   265.415   8.2059 0.000000 8.205910 
1 1 1  -10   -8   18 o  340.216   9.6025  1331.99   74.817   0.0000   0.0000  1331.99   74.817  ?   ?   340.216   9.6025 0.000000 9.602477 
1 1 1  -10   -8   19 o  442.845   11.245  2261.00  114.067   0.0000   0.0000  2261.00  114.067  ?   ?   442.845   11.245 0.000000 11.24502 
1 1 1  -10   -8   20 o   97.818   6.6041  110.402   14.722   0.0000   0.0000  110.402   14.722  ?   ?    97.818   6.6041 0.000000 6.604073 
1 1 1  -10   -8   21 o  244.430   12.180  692.087   68.034   0.0000   0.0000  692.087   68.034  ?   ?   244.430   12.180 0.000000 12.17983 
1 1 1  -10   -8   22 o  260.790   12.626  789.180   75.258   0.0000   0.0000  789.180   75.258  ?   ?   260.790   12.626 0.000000 12.62570 
1 1 1  -10   -8   23 o  127.527   6.8161  187.579   19.854   0.0000   0.0000  187.579   19.854  ?   ?   127.527   6.8161 0.000000 6.816106 
1 1 1  -10   -8   24 o  148.121   6.9820  253.071   23.641   0.0000   0.0000  253.071   23.641  ?   ?   148.121   6.9820 0.000000 6.981985 
1 1 1  -10   -8   25 o  257.291   8.2971  764.508   48.874   0.0000   0.0000  764.508   48.874  ?   ?   257.291   8.2971 0.000000 8.297098 
1 1 1  -10   -8   26 f   92.128   8.7019   98.905   18.161   0.0000   0.0000   98.905   18.161  ?   ?    92.128   8.7019 0.000000 8.701931 
1 1 1  -10   -8   27 o  190.033   9.6633  419.458   41.959   0.0000   0.0000  419.458   41.959  ?   ?   190.033   9.6633 0.000000 9.663320 
1 1 1  -10   -8   28 o  111.450   7.1238  143.897   18.106   0.0000   0.0000  143.897   18.106  ?   ?   111.450   7.1238 0.000000 7.123809 
1 1 1  -10   -8   29 o  208.359   7.6764  502.649   36.604   0.0000   0.0000  502.649   36.604  ?   ?   208.359   7.6764 0.000000 7.676449 
1 1 1  -10   -8   30 o  160.516   7.2605  298.729   26.648   0.0000   0.0000  298.729   26.648  ?   ?   160.516   7.2605 0.000000 7.260548 
1 1 1  -10   -8   31 f  101.941   7.2592  121.091   16.853   0.0000   0.0000  121.091   16.853  ?   ?   101.941   7.2592 0.000000 7.259163 
1 1 1  -10   -8   32 o  165.993   7.5236  321.467   28.555   0.0000   0.0000  321.467   28.555  ?   ?   165.993   7.5236 0.000000 7.523611 
1 1 1  -10   -8   33 o  199.727   13.175  487.107   59.987   0.0000   0.0000  487.107   59.987  ?   ?   199.727   13.175 0.000000 13.17501 
1 1 1  -10   -8   35 o   56.840   8.2817   39.068   10.474   0.0000   0.0000   39.068   10.474  ?   ?    56.840   8.2817 0.000000 8.281657 
1 1 1  -10   -8   36 o   31.837   11.255   11.474   10.250   0.0000   0.0000   11.474   10.250  ?   ?    31.837   11.255 0.000000 11.25457 
1 1 1  -10   -8   37 o  153.717   9.6807  290.626   33.940   0.0000   0.0000  290.626   33.940  ?   ?   153.717   9.6807 0.000000 9.680658 
1 1 1  -10   -8   38 o   42.488   12.094   24.070   12.342   0.0000   0.0000   24.070   12.342  ?   ?    42.488   12.094 0.000000 12.09363 
1 1 1  -10   -8   39 o   61.288   9.1083   47.204   12.408   0.0000   0.0000   47.204   12.408  ?   ?    61.288   9.1083 0.000000 9.108270 
1 1 1  -10   -8   40 o   43.299   10.623   25.016   10.464   0.0000   0.0000   25.016   10.464  ?   ?    43.299   10.623 0.000000 10.62342 
1 1 1  -10   -8   41 o   73.790   9.0399   69.649   14.973   0.0000   0.0000   69.649   14.973  ?   ?    73.790   9.0399 0.000000 9.039926 
1 1 1  -10   -8   42 o   30.946   11.613   11.737   11.151   0.0000   0.0000   11.737   11.151  ?   ?    30.946   11.613 0.000000 11.61330 
1 1 1  -10   -7    1 o  211.026   7.4683  511.523   36.072  503.745   50.689  519.503   51.344  209.185   10.605  212.442   10.576 -3.257385 14.97705 
1 1 1  -10   -7    2 o  255.154   8.1433  747.746   47.571  810.670   66.870  683.271   67.689  265.470   11.012  243.577   12.161 21.89281 16.40567 
1 1 1  -10   -7    3 o  523.225   13.047  3145.33  156.498  3306.11  220.658  2982.61  221.992  535.566   17.998  508.480   19.078 27.08572 26.22789 
1 1 1  -10   -7    4 o  170.291   6.9545  333.141   27.092  300.940   37.773  367.255   38.879  161.608   10.249  178.648   9.5278 -17.03972 13.99333 
1 1 1  -10   -7    5 o  206.434   7.3934  489.365   34.932  478.350   48.626  501.111   50.214  203.906   10.437  208.706   10.529 -4.800354 14.82576 
1 1 1  -10   -7    6 o  703.278   16.762  5683.26  270.246  5903.06  380.861  5460.38  383.524  715.561   23.249  687.983   24.356 27.57831 33.67051 
1 1 1  -10   -7    7 o  491.693   17.695  2781.47  199.127   0.0000   0.0000  2781.47  199.127  ?   ?   491.693   17.695 0.000000 17.69481 
1 1 1  -10   -7    8 o  574.941   20.077  3804.79  264.217   0.0000   0.0000  3804.79  264.217  ?   ?   574.941   20.077 0.000000 20.07735 
1 1 1  -10   -7    9 o  454.352   11.695  2370.22  121.710   0.0000   0.0000  2370.22  121.710  ?   ?   454.352   11.695 0.000000 11.69484 
1 1 1  -10   -7   10 o  467.763   11.821  2512.36  126.660   0.0000   0.0000  2512.36  126.660  ?   ?   467.763   11.821 0.000000 11.82118 
1 1 1  -10   -7   11 f  242.148   11.575  674.413   64.065   0.0000   0.0000  674.413   64.065  ?   ?   242.148   11.575 0.000000 11.57452 
1 1 1  -10   -7   12 o  492.493   17.313  2791.70  195.158   0.0000   0.0000  2791.70  195.158  ?   ?   492.493   17.313 0.000000 17.31269 
1 1 1  -10   -7   13 o  459.397   16.343  2429.44  171.839   0.0000   0.0000  2429.44  171.839  ?   ?   459.397   16.343 0.000000 16.34279 
1 1 1  -10   -7   14 o   24.400   9.6797   3.5454   8.0662   0.0000   0.0000   3.5454   8.0662  ?   ?    24.400   9.6797 0.000000 9.679730 
1 1 1  -10   -7   15 o  111.049   8.9579  142.457   22.611   0.0000   0.0000  142.457   22.611  ?   ?   111.049   8.9579 0.000000 8.957949 
1 1 1  -10   -7   16 o  211.587   7.4068  514.386   35.871   0.0000   0.0000  514.386   35.871  ?   ?   211.587   7.4068 0.000000 7.406809 
1 1 1  -10   -7   17 o  217.922   7.6942  545.888   38.378   0.0000   0.0000  545.888   38.378  ?   ?   217.922   7.6942 0.000000 7.694198 
1 1 1  -10   -7   18 o  667.419   15.902  5148.47  243.307   0.0000   0.0000  5148.47  243.307  ?   ?   667.419   15.902 0.000000 15.90223 
1 1 1  -10   -7   19 o  210.062   7.5252  507.559   36.180   0.0000   0.0000  507.559   36.180  ?   ?   210.062   7.5252 0.000000 7.525225 
1 1 1  -10   -7   20 o  119.438   6.7766  164.386   18.479   0.0000   0.0000  164.386   18.479  ?   ?   119.438   6.7766 0.000000 6.776603 
1 1 1  -10   -7   21 o   35.753   9.4797   15.243   7.8950   0.0000   0.0000   15.243   7.8950  ?   ?    35.753   9.4797 0.000000 9.479654 
1 1 1  -10   -7   22 o  257.012   12.502  766.066   73.441   0.0000   0.0000  766.066   73.441  ?   ?   257.012   12.502 0.000000 12.50224 
1 1 1  -10   -7   23 o  313.544   13.832  1144.35   99.174   0.0000   0.0000  1144.35   99.174  ?   ?   313.544   13.832 0.000000 13.83150 
1 1 1  -10   -7   24 o  125.498   6.7756  181.730   19.421   0.0000   0.0000  181.730   19.421  ?   ?   125.498   6.7756 0.000000 6.775580 
1 1 1  -10   -7   25 o  180.716   7.2642  376.746   30.033   0.0000   0.0000  376.746   30.033  ?   ?   180.716   7.2642 0.000000 7.264191 
1 1 1  -10   -7   26 o  318.493   9.3902  1174.06   68.486   0.0000   0.0000  1174.06   68.486  ?   ?   318.493   9.3902 0.000000 9.390239 
1 1 1  -10   -7   27 o  343.346   13.302  1379.98  104.500   0.0000   0.0000  1379.98  104.500  ?   ?   343.346   13.302 0.000000 13.30169 
1 1 1  -10   -7   28 o  218.421   10.234  555.290   51.103   0.0000   0.0000  555.290   51.103  ?   ?   218.421   10.234 0.000000 10.23435 
1 1 1  -10   -7   29 o  158.505   7.3797  290.851   26.742   0.0000   0.0000  290.851   26.742  ?   ?   158.505   7.3797 0.000000 7.379750 
1 1 1  -10   -7   30 o  278.737   8.7315  903.200   55.724   0.0000   0.0000  903.200   55.724  ?   ?   278.737   8.7315 0.000000 8.731451 
1 1 1  -10   -7   31 o  143.893   8.9603  242.272   29.410   0.0000   0.0000  242.272   29.410  ?   ?   143.893   8.9603 0.000000 8.960320 
1 1 1  -10   -7   32 o   74.823   7.6768   65.840   12.981   0.0000   0.0000   65.840   12.981  ?   ?    74.823   7.6768 0.000000 7.676783 
1 1 1  -10   -7   34 o  113.339   13.785  160.658   35.082   0.0000   0.0000  160.658   35.082  ?   ?   113.339   13.785 0.000000 13.78546 
1 1 1  -10   -7   35 o   72.869   15.390   70.032   24.901   0.0000   0.0000   70.032   24.901  ?   ?    72.869   15.390 0.000000 15.38975 
1 1 1  -10   -7   36 o   98.356   7.3037  115.003   16.351   0.0000   0.0000  115.003   16.351  ?   ?    98.356   7.3037 0.000000 7.303710 
1 1 1  -10   -7   37 o   25.383   10.462   3.5626   9.8365   0.0000   0.0000   3.5626   9.8365  ?   ?    25.383   10.462 0.000000 10.46166 
1 1 1  -10   -7   38 o   60.262   10.374   46.300   13.815   0.0000   0.0000   46.300   13.815  ?   ?    60.262   10.374 0.000000 10.37411 
1 1 1  -10   -7   39 o   37.082   11.421   18.000   10.662   0.0000   0.0000   18.000   10.662  ?   ?    37.082   11.421 0.000000 11.42066 
1 1 1  -10   -7   40 o   44.114   12.273   26.838   12.863   0.0000   0.0000   26.838   12.863  ?   ?    44.114   12.273 0.000000 12.27313 
1 1 1  -10   -7   41 o   15.845   7.5416  -8.2735   7.5172   0.0000   0.0000  -8.2735   7.5172  ?   ?    15.845   7.5416 0.000000 7.541561 
1 1 1  -10   -7   42 o   81.295   9.1993   84.887   16.843   0.0000   0.0000   84.887   16.843  ?   ?    81.295   9.1993 0.000000 9.199329 
1 1 1  -10   -6    1 f  762.853   18.023  6704.75  315.193  6755.42  445.435  6653.93  446.066  763.365   25.490  757.525   25.724 5.840576 36.21362 
1 1 1  -10   -6    2 o  228.731   7.7213  600.909   40.429  589.900   56.847  612.175   57.509  226.383   10.987  230.635   10.908 -4.251221 15.48181 
1 1 1  -10   -6    3 o  373.565   10.163  1603.08   86.955  1647.60  122.458  1557.81  123.494  378.335   14.144  367.807   14.676 10.52805 20.38216 
1 1 1  -10   -6    4 o  253.030   8.1100  735.216   46.982  770.393   65.907  698.874   66.990  258.812   11.134  246.421   11.894 12.39119 16.29219 
1 1 1  -10   -6    5 o  390.580   10.487  1751.90   93.814  1842.39  131.915  1659.30  133.443  400.219   14.401  379.691   15.363 20.52771 21.05729 
1 1 1  -10   -6    6 o  707.286   16.804  5748.59  272.464  5745.45  384.163  5751.76  386.492  705.805   23.777  706.168   23.909 -0.3632202 33.71897 
1 1 1  -10   -6    7 o  349.687   9.7460  1403.74   78.052  1500.82  109.316  1302.79  111.480  361.363   13.218  336.547   14.483 24.81577 19.60840 
1 1 1  -10   -6    8 o  1112.16   36.436 14329.45  927.715   0.0000   0.0000 14329.45  927.715  ?   ?   1112.16   36.436 0.000000 36.43647 
1 1 1  -10   -6    9 o  870.346   28.914  8745.12  576.105   0.0000   0.0000  8745.12  576.105  ?   ?   870.346   28.914 0.000000 28.91440 
1 1 1  -10   -6   10 o  167.803   10.209  324.204   39.086   0.0000   0.0000  324.204   39.086  ?   ?   167.803   10.209 0.000000 10.20907 
1 1 1  -10   -6   11 o  615.764   20.950  4367.15  295.294   0.0000   0.0000  4367.15  295.294  ?   ?   615.764   20.950 0.000000 20.94957 
1 1 1  -10   -6   12 o  1078.10   24.935 13400.39  616.273   0.0000   0.0000 13400.39  616.273  ?   ?   1078.10   24.935 0.000000 24.93527 
1 1 1  -10   -6   13 o  408.209   10.627  1913.65   99.361   0.0000   0.0000  1913.65   99.361  ?   ?   408.209   10.627 0.000000 10.62678 
1 1 1  -10   -6   14 o  136.508   8.8539  214.704   27.557   0.0000   0.0000  214.704   27.557  ?   ?   136.508   8.8539 0.000000 8.853856 
1 1 1  -10   -6   15 o  223.088   10.370  572.671   52.889   0.0000   0.0000  572.671   52.889  ?   ?   223.088   10.370 0.000000 10.37008 
1 1 1  -10   -6   16 o  626.603   15.440  4522.56  221.786   0.0000   0.0000  4522.56  221.786  ?   ?   626.603   15.440 0.000000 15.43981 
1 1 1  -10   -6   17 o   57.860   7.2297   39.021   9.3807   0.0000   0.0000   39.021   9.3807  ?   ?    57.860   7.2297 0.000000 7.229667 
1 1 1  -10   -6   18 o  163.518   6.9287  307.496   25.914   0.0000   0.0000  307.496   25.914  ?   ?   163.518   6.9287 0.000000 6.928665 
1 1 1  -10   -6   19 f  416.691   10.816  2000.39  103.233   0.0000   0.0000  2000.39  103.233  ?   ?   416.691   10.816 0.000000 10.81612 
1 1 1  -10   -6   20 o  659.367   16.176  5041.84  244.514   0.0000   0.0000  5041.84  244.514  ?   ?   659.367   16.176 0.000000 16.17622 
1 1 1  -10   -6   21 o   86.495   6.7768   86.479   13.330   0.0000   0.0000   86.479   13.330  ?   ?    86.495   6.7768 0.000000 6.776775 
1 1 1  -10   -6   22 o  170.770   7.1518  335.851   27.936   0.0000   0.0000  335.851   27.936  ?   ?   170.770   7.1518 0.000000 7.151814 
1 1 1  -10   -6   23 o  139.374   11.454  226.145   36.275   0.0000   0.0000  226.145   36.275  ?   ?   139.374   11.454 0.000000 11.45440 
1 1 1  -10   -6   24 o  274.921   13.076  880.007   82.174   0.0000   0.0000  880.007   82.174  ?   ?   274.921   13.076 0.000000 13.07598 
1 1 1  -10   -6   25 o  241.915   8.2656  675.653   45.772   0.0000   0.0000  675.653   45.772  ?   ?   241.915   8.2656 0.000000 8.265608 
1 1 1  -10   -6   26 o  115.589   6.9428  154.416   18.312   0.0000   0.0000  154.416   18.312  ?   ?   115.589   6.9428 0.000000 6.942775 
1 1 1  -10   -6   27 o   28.140   9.6577   8.3747   7.5181   0.0000   0.0000   8.3747   7.5181  ?   ?    28.140   9.6577 0.000000 9.657683 
1 1 1  -10   -6   28 o  332.586   13.029  1296.31   99.148   0.0000   0.0000  1296.31   99.148  ?   ?   332.586   13.029 0.000000 13.02934 
1 1 1  -10   -6   29 o  276.098   11.578  891.622   73.117   0.0000   0.0000  891.622   73.117  ?   ?   276.098   11.578 0.000000 11.57762 
1 1 1  -10   -6   30 o  157.444   7.2943  287.278   26.256   0.0000   0.0000  287.278   26.256  ?   ?   157.444   7.2943 0.000000 7.294254 
1 1 1  -10   -6   31 o   28.849   10.335   8.3614   8.6716   0.0000   0.0000   8.3614   8.6716  ?   ?    28.849   10.335 0.000000 10.33540 
1 1 1  -10   -6   32 o  186.982   12.907  419.937   54.987   0.0000   0.0000  419.937   54.987  ?   ?   186.982   12.907 0.000000 12.90723 
1 1 1  -10   -6   33 o   57.659   8.6469   39.845   11.078   0.0000   0.0000   39.845   11.078  ?   ?    57.659   8.6469 0.000000 8.646903 
1 1 1  -10   -6   34 o  101.855   7.2893  122.056   16.908   0.0000   0.0000  122.056   16.908  ?   ?   101.855   7.2893 0.000000 7.289341 
1 1 1  -10   -6   35 o   24.630   11.528 -13.7312   16.257   0.0000   0.0000 -13.7312   16.257  ?   ?    24.630   11.528 0.000000 11.52751 
1 1 1  -10   -6   36 o   57.855   16.919   46.258   23.853   0.0000   0.0000   46.258   23.853  ?   ?    57.855   16.919 0.000000 16.91867 
1 1 1  -10   -6   37 o   52.480   8.6672   33.949   10.064   0.0000   0.0000   33.949   10.064  ?   ?    52.480   8.6672 0.000000 8.667168 
1 1 1  -10   -6   38 o   41.433   10.773   22.298   10.327   0.0000   0.0000   22.298   10.327  ?   ?    41.433   10.773 0.000000 10.77349 
1 1 1  -10   -6   39 o   46.247   11.830   28.548   12.591   0.0000   0.0000   28.548   12.591  ?   ?    46.247   11.830 0.000000 11.83017 
1 1 1  -10   -6   40 o   17.396   8.1971  -7.9016   8.4642   0.0000   0.0000  -7.9016   8.4642  ?   ?    17.396   8.1971 0.000000 8.197140 
1 1 1  -10   -6   41 o   22.962   9.7239   2.2453   8.8483   0.0000   0.0000   2.2453   8.8483  ?   ?    22.962   9.7239 0.000000 9.723860 
1 1 1  -10   -6   42 o   78.011   8.8718   77.416   15.584   0.0000   0.0000   77.416   15.584  ?   ?    78.011   8.8718 0.000000 8.871761 
1 1 1  -10   -5    1 o  444.552   11.495  2271.48  117.051  2130.94  165.298  2412.83  165.772  429.891   16.805  457.631   15.825 -27.74060 23.08373 
1 1 1  -10   -5    2 o  510.785   12.800  2999.87  149.762  3005.40  211.494  2994.31  212.097  510.462   18.102  509.503   18.188 0.9595337 25.66091 
1 1 1  -10   -5    3 o  771.079   18.180  6847.29  321.358  6686.98  453.987  7008.28  454.951  759.666   26.108  777.899   25.547 -18.23407 36.52715 
1 1 1  -10   -5    4 o  458.487   11.764  2415.34  123.543  2382.65  174.187  2448.42  175.248  454.807   16.735  461.067   16.607 -6.259796 23.57694 
1 1 1  -10   -5    5 o  529.467   13.170  3219.28  159.849  3300.82  225.363  3136.72  226.764  535.344   18.391  521.767   18.990 13.57678 26.43545 
1 1 1  -10   -5    6 o  748.193   17.718  6434.76  303.889  6689.58  428.925  6177.93  430.609  761.471   24.604  731.518   25.718 29.95221 35.59141 
1 1 1  -10   -5    7 o  925.516   21.475  9853.83  455.625  9853.58  643.163  9854.09  645.545  923.341   30.427  923.336   30.540 0.4394531E-02 43.10981 
1 1 1  -10   -5    8 o  283.796   8.5941  924.505   55.848  913.044   77.965  936.583   80.037  281.828   12.096  285.433   12.260 -3.605194 17.22263 
1 1 1  -10   -5    9 o  578.199   20.171  3847.75  266.957   0.0000   0.0000  3847.75  266.957  ?   ?   578.199   20.171 0.000000 20.17116 
1 1 1  -10   -5   11 o  479.755   12.108  2643.05  133.062   0.0000   0.0000  2643.05  133.062  ?   ?   479.755   12.108 0.000000 12.10825 
1 1 1  -10   -5   12 o  643.075   15.600  4750.67  229.972   0.0000   0.0000  4750.67  229.972  ?   ?   643.075   15.600 0.000000 15.59962 
1 1 1  -10   -5   13 f   65.880   6.8035   50.303   10.127   0.0000   0.0000   50.303   10.127  ?   ?    65.880   6.8035 0.000000 6.803471 
1 1 1  -10   -5   14 o  922.711   21.452  9815.21  453.767   0.0000   0.0000  9815.21  453.767  ?   ?   922.711   21.452 0.000000 21.45204 
1 1 1  -10   -5   15 o  516.262   17.990  3074.05  212.583   0.0000   0.0000  3074.05  212.583  ?   ?   516.262   17.990 0.000000 17.98970 
1 1 1  -10   -5   16 o  344.601   13.226  1367.89  104.288   0.0000   0.0000  1367.89  104.288  ?   ?   344.601   13.226 0.000000 13.22591 
1 1 1  -10   -5   17 o  963.014   22.287 10763.02  492.026   0.0000   0.0000 10763.02  492.026  ?   ?   963.014   22.287 0.000000 22.28723 
1 1 1  -10   -5   18 o  284.083   8.5811  927.987   55.820   0.0000   0.0000  927.987   55.820  ?   ?   284.083   8.5811 0.000000 8.581079 
1 1 1  -10   -5   19 o  644.563   15.462  4804.32  228.470   0.0000   0.0000  4804.32  228.470  ?   ?   644.563   15.462 0.000000 15.46197 
1 1 1  -10   -5   20 o  203.288   7.3757  475.433   34.316   0.0000   0.0000  475.433   34.316  ?   ?   203.288   7.3757 0.000000 7.375715 
1 1 1  -10   -5   21 o  336.715   9.4221  1306.34   72.658   0.0000   0.0000  1306.34   72.658  ?   ?   336.715   9.4221 0.000000 9.422085 
1 1 1  -10   -5   22 o  280.371   8.5018  905.568   54.581   0.0000   0.0000  905.568   54.581  ?   ?   280.371   8.5018 0.000000 8.501785 
1 1 1  -10   -5   23 o  319.034   9.2402  1174.33   67.509   0.0000   0.0000  1174.33   67.509  ?   ?   319.034   9.2402 0.000000 9.240196 
1 1 1  -10   -5   24 o  260.477   12.810  789.408   76.256   0.0000   0.0000  789.408   76.256  ?   ?   260.477   12.810 0.000000 12.80968 
1 1 1  -10   -5   25 o  277.515   13.312  898.275   84.444   0.0000   0.0000  898.275   84.444  ?   ?   277.515   13.312 0.000000 13.31234 
1 1 1  -10   -5   26 o  230.487   7.9471  613.312   41.928   0.0000   0.0000  613.312   41.928  ?   ?   230.487   7.9471 0.000000 7.947098 
1 1 1  -10   -5   27 o  234.303   8.0884  634.354   43.380   0.0000   0.0000  634.354   43.380  ?   ?   234.303   8.0884 0.000000 8.088443 
1 1 1  -10   -5   28 o  203.089   7.7618  476.868   36.070   0.0000   0.0000  476.868   36.070  ?   ?   203.089   7.7618 0.000000 7.761833 
1 1 1  -10   -5   29 o   93.656   8.6562  102.403   18.375   0.0000   0.0000  102.403   18.375  ?   ?    93.656   8.6562 0.000000 8.656214 
1 1 1  -10   -5   30 o  105.829   8.6146  130.766   20.719   0.0000   0.0000  130.766   20.719  ?   ?   105.829   8.6146 0.000000 8.614568 
1 1 1  -10   -5   31 o  127.144   7.0158  187.687   20.370   0.0000   0.0000  187.687   20.370  ?   ?   127.144   7.0158 0.000000 7.015799 
1 1 1  -10   -5   32 o   76.442   8.8242   69.156   15.180   0.0000   0.0000   69.156   15.180  ?   ?    76.442   8.8242 0.000000 8.824164 
1 1 1  -10   -5   33 o  192.880   7.7963  435.497   34.402   0.0000   0.0000  435.497   34.402  ?   ?   192.880   7.7963 0.000000 7.796348 
1 1 1  -10   -5   34 o  101.924   7.2206  122.103   16.762   0.0000   0.0000  122.103   16.762  ?   ?   101.924   7.2206 0.000000 7.220558 
1 1 1  -10   -5   35 o  133.174   7.3503  209.128   22.353   0.0000   0.0000  209.128   22.353  ?   ?   133.174   7.3503 0.000000 7.350280 
1 1 1  -10   -5   36 o   33.738   13.881   7.4991   17.275   0.0000   0.0000   7.4991   17.275  ?   ?    33.738   13.881 0.000000 13.88051 
1 1 1  -10   -5   37 o   30.150   13.637  -5.5081   20.176   0.0000   0.0000  -5.5081   20.176  ?   ?    30.150   13.637 0.000000 13.63748 
1 1 1  -10   -5   38 o   50.043   9.8617   31.765   10.911   0.0000   0.0000   31.765   10.911  ?   ?    50.043   9.8617 0.000000 9.861701 
1 1 1  -10   -5   39 o   93.055   8.0818  105.527   17.070   0.0000   0.0000  105.527   17.070  ?   ?    93.055   8.0818 0.000000 8.081799 
1 1 1  -10   -5   40 o   48.402   11.624   31.548   12.735   0.0000   0.0000   31.548   12.735  ?   ?    48.402   11.624 0.000000 11.62371 
1 1 1  -10   -5   41 o   71.109   10.200   65.823   16.152   0.0000   0.0000   65.823   16.152  ?   ?    71.109   10.200 0.000000 10.20003 
1 1 1  -10   -5   42 o   25.757   10.663   4.6842   10.281   0.0000   0.0000   4.6842   10.281  ?   ?    25.757   10.663 0.000000 10.66335 
1 1 1  -10   -4    1 o  457.303   11.772  2403.80  123.310  2506.10  174.151  2300.96  174.623  466.342   16.315  446.707   17.084 19.63498 23.62275 
1 1 1  -10   -4    2 o  208.852   7.4861  501.037   35.784  522.963   50.444  478.826   50.770  213.177   10.353  203.915   10.900 9.262375 15.03342 
1 1 1  -10   -4    3 o  172.232   7.0181  340.819   27.652  385.210   38.925  295.599   39.288  182.973   9.3106  160.097   10.767 22.87573 14.23458 
1 1 1  -10   -4    4 o  542.984   13.442  3387.22  167.323  3540.78  236.224  3232.59  237.038  554.263   18.618  529.409   19.565 24.85364 27.00741 
1 1 1  -10   -4    5 o  1140.88   26.253 15029.86  686.630 15212.96  970.484 14846.34  971.601  1143.06   37.085  1128.94   37.594 14.11389 52.80734 
1 1 1  -10   -4    6 o  255.635   8.1774  750.264   47.860  779.611   67.164  719.989   68.217  260.406   11.278  250.184   11.929 10.22177 16.41570 
1 1 1  -10   -4    7 o  883.053   20.582  8967.42  416.643  9096.46  588.356  8837.61  590.092  887.500   28.957  874.651   29.472 12.84961 41.31706 
1 1 1  -10   -4    8 o  1353.72   30.884 21147.17  958.421 21020.28  1354.19 21274.53  1356.64  1344.33   44.001  1352.53   43.812 -8.198120 62.09316 
1 1 1  -10   -4    9 o  399.685   14.964  1836.50  136.863  1836.50  136.863   0.0000   0.0000  399.685   14.964  ?   ?  0.000000 14.96362 
1 1 1  -10   -4   10 o  1250.30   40.854 18157.46  1169.39   0.0000   0.0000 18157.46  1169.39  ?   ?   1250.30   40.854 0.000000 40.85359 
1 1 1  -10   -4   11 o  470.932   17.191  2551.46  185.282   0.0000   0.0000  2551.46  185.282  ?   ?   470.932   17.191 0.000000 17.19113 
1 1 1  -10   -4   12 o  387.249   10.348  1721.76   91.778   0.0000   0.0000  1721.76   91.778  ?   ?   387.249   10.348 0.000000 10.34761 
1 1 1  -10   -4   13 o  837.420   19.992  8071.43  383.795   0.0000   0.0000  8071.43  383.795  ?   ?   837.420   19.992 0.000000 19.99204 
1 1 1  -10   -4   14 o  857.748   20.409  8476.29  401.302   0.0000   0.0000  8476.29  401.302  ?   ?   857.748   20.409 0.000000 20.40855 
1 1 1  -10   -4   15 o  295.563   8.6867  1003.33   58.794   0.0000   0.0000  1003.33   58.794  ?   ?   295.563   8.6867 0.000000 8.686689 
1 1 1  -10   -4   16 f  532.078   18.470  3270.60  224.944   0.0000   0.0000  3270.60  224.944  ?   ?   532.078   18.470 0.000000 18.46969 
1 1 1  -10   -4   17 o  591.494   20.263  4055.52  274.354   0.0000   0.0000  4055.52  274.354  ?   ?   591.494   20.263 0.000000 20.26298 
1 1 1  -10   -4   18 o  559.500   13.841  3609.02  177.531   0.0000   0.0000  3609.02  177.531  ?   ?   559.500   13.841 0.000000 13.84123 
1 1 1  -10   -4   19 o  594.052   14.423  4075.60  196.421   0.0000   0.0000  4075.60  196.421  ?   ?   594.052   14.423 0.000000 14.42332 
1 1 1  -10   -4   20 o  338.769   9.3884  1321.43   72.841   0.0000   0.0000  1321.43   72.841  ?   ?   338.769   9.3884 0.000000 9.388421 
1 1 1  -10   -4   21 o  158.468   6.9132  289.060   25.054   0.0000   0.0000  289.060   25.054  ?   ?   158.468   6.9132 0.000000 6.913164 
1 1 1  -10   -4   22 o  276.644   8.4888  881.594   53.772   0.0000   0.0000  881.594   53.772  ?   ?   276.644   8.4888 0.000000 8.488788 
1 1 1  -10   -4   23 o  339.894   9.7846  1333.67   76.161   0.0000   0.0000  1333.67   76.161  ?   ?   339.894   9.7846 0.000000 9.784560 
1 1 1  -10   -4   24 o  316.071   8.8792  1152.83   64.273   0.0000   0.0000  1152.83   64.273  ?   ?   316.071   8.8792 0.000000 8.879184 
1 1 1  -10   -4   25 o  379.309   15.617  1685.90  135.504   0.0000   0.0000  1685.90  135.504  ?   ?   379.309   15.617 0.000000 15.61668 
1 1 1  -10   -4   26 o  201.979   12.109  475.644   55.810   0.0000   0.0000  475.644   55.810  ?   ?   201.979   12.109 0.000000 12.10886 
1 1 1  -10   -4   27 o  102.222   6.8738  120.896   16.014   0.0000   0.0000  120.896   16.014  ?   ?   102.222   6.8738 0.000000 6.873798 
1 1 1  -10   -4   28 o  172.939   7.2569  345.535   28.706   0.0000   0.0000  345.535   28.706  ?   ?   172.939   7.2569 0.000000 7.256932 
1 1 1  -10   -4   29 o  142.867   7.1141  236.106   23.227   0.0000   0.0000  236.106   23.227  ?   ?   142.867   7.1141 0.000000 7.114123 
1 1 1  -10   -4   30 o   99.390   8.7920  115.499   19.826   0.0000   0.0000  115.499   19.826  ?   ?    99.390   8.7920 0.000000 8.791956 
1 1 1  -10   -4   32 o  150.976   7.2976  265.363   25.183   0.0000   0.0000  265.363   25.183  ?   ?   150.976   7.2976 0.000000 7.297638 
1 1 1  -10   -4   33 o   45.351   8.7968   24.924   8.8155   0.0000   0.0000   24.924   8.8155  ?   ?    45.351   8.7968 0.000000 8.796763 
1 1 1  -10   -4   34 o  190.494   7.8054  426.461   34.014   0.0000   0.0000  426.461   34.014  ?   ?   190.494   7.8054 0.000000 7.805434 
1 1 1  -10   -4   35 o   93.524   7.2761  103.318   15.477   0.0000   0.0000  103.318   15.477  ?   ?    93.524   7.2761 0.000000 7.276079 
1 1 1  -10   -4   36 o  111.517   7.5027  147.624   19.069   0.0000   0.0000  147.624   19.069  ?   ?   111.517   7.5027 0.000000 7.502713 
1 1 1  -10   -4   37 o   44.261   15.960   24.836   20.716   0.0000   0.0000   24.836   20.716  ?   ?    44.261   15.960 0.000000 15.95999 
1 1 1  -10   -4   38 o   46.818   17.358   29.548   24.764   0.0000   0.0000   29.548   24.764  ?   ?    46.818   17.358 0.000000 17.35831 
1 1 1  -10   -4   39 o   86.431   7.9452   90.835   15.566   0.0000   0.0000   90.835   15.566  ?   ?    86.431   7.9452 0.000000 7.945168 
1 1 1  -10   -4   40 o   51.360   9.5883   33.802   10.874   0.0000   0.0000   33.802   10.874  ?   ?    51.360   9.5883 0.000000 9.588279 
1 1 1  -10   -4   41 o   39.819   12.718   22.022   13.101   0.0000   0.0000   22.022   13.101  ?   ?    39.819   12.718 0.000000 12.71755 
1 1 1  -10   -4   42 f   44.882   13.331   29.012   14.713   0.0000   0.0000   29.012   14.713  ?   ?    44.882   13.331 0.000000 13.33078 
1 1 1  -10   -3    1 o  467.538   11.968  2512.67  128.169  2389.09  181.079  2636.74  181.438  455.164   17.386  478.335   16.571 -23.17032 24.01828 
1 1 1  -10   -3    2 o  244.440   8.0158  686.271   44.857  677.588   63.226  695.071   63.651  242.635   11.399  245.758   11.328 -3.123108 16.07059 
1 1 1  -10   -3    3 o  358.973   9.9237  1480.21   81.586  1505.44  115.113  1454.75  115.649  361.650   13.911  355.466   14.221 6.183319 19.89313 
1 1 1  -10   -3    4 o  859.273   20.089  8505.94  395.719  8465.55  559.277  8546.44  559.986  854.567   28.589  858.679   28.487 -4.111328 40.35871 
1 1 1  -10   -3    5 o  189.835   7.2408  413.896   31.453  448.636   44.237  378.376   44.730  197.497   9.8013  181.256   10.814 16.24129 14.59485 
1 1 1  -10   -3    6 o  370.177   10.112  1573.27   85.735  1545.21  120.775  1601.77  121.726  366.547   14.401  373.218   14.253 -6.670166 20.26204 
1 1 1  -10   -3    7 o  198.500   7.3748  452.448   33.501  458.038   46.936  446.642   47.831  199.557   10.295  197.029   10.629 2.527695 14.79710 
1 1 1  -10   -3    8 o  593.689   20.483  4056.59  278.352  4056.59  278.352   0.0000   0.0000  593.689   20.483  ?   ?  0.000000 20.48269 
1 1 1  -10   -3    9 f  1210.05   27.751 16872.05  769.813 17240.59  1087.46 16501.85  1089.91  1219.48   38.949  1192.70   39.918 26.77942 55.77179 
1 1 1  -10   -3   10 o  886.359   29.420  9071.48  596.963   0.0000   0.0000  9071.48  596.963  ?   ?   886.359   29.420 0.000000 29.41987 
1 1 1  -10   -3   11 o  445.274   16.502  2280.60  168.158   0.0000   0.0000  2280.60  168.158  ?   ?   445.274   16.502 0.000000 16.50227 
1 1 1  -10   -3   12 o  477.109   17.400  2619.59  189.989   0.0000   0.0000  2619.59  189.989  ?   ?   477.109   17.400 0.000000 17.39959 
1 1 1  -10   -3   13 o  791.112   18.685  7199.40  338.874   0.0000   0.0000  7199.40  338.874  ?   ?   791.112   18.685 0.000000 18.68537 
1 1 1  -10   -3   14 o   67.571   6.7557   52.886   10.325   0.0000   0.0000   52.886   10.325  ?   ?    67.571   6.7557 0.000000 6.755703 
1 1 1  -10   -3   15 o  179.898   6.9202  371.772   28.486   0.0000   0.0000  371.772   28.486  ?   ?   179.898   6.9202 0.000000 6.920169 
1 1 1  -10   -3   16 o  479.327   12.351  2643.07  135.601   0.0000   0.0000  2643.07  135.601  ?   ?   479.327   12.351 0.000000 12.35080 
1 1 1  -10   -3   17 o   85.590   8.4023   84.919   16.274   0.0000   0.0000   84.919   16.274  ?   ?    85.590   8.4023 0.000000 8.402344 
1 1 1  -10   -3   18 o  173.785   9.2922  348.054   36.885   0.0000   0.0000  348.054   36.885  ?   ?   173.785   9.2922 0.000000 9.292189 
1 1 1  -10   -3   19 o  145.658   6.6131  244.069   22.024   0.0000   0.0000  244.069   22.024  ?   ?   145.658   6.6131 0.000000 6.613079 
1 1 1  -10   -3   20 o  447.048   11.906  2306.09  121.903   0.0000   0.0000  2306.09  121.903  ?   ?   447.048   11.906 0.000000 11.90553 
1 1 1  -10   -3   21 o  146.399   6.8845  246.770   23.040   0.0000   0.0000  246.770   23.040  ?   ?   146.399   6.8845 0.000000 6.884507 
1 1 1  -10   -3   22 o   78.312   6.7693   70.996   12.033   0.0000   0.0000   70.996   12.033  ?   ?    78.312   6.7693 0.000000 6.769298 
1 1 1  -10   -3   23 o  248.553   7.8659  711.674   44.763   0.0000   0.0000  711.674   44.763  ?   ?   248.553   7.8659 0.000000 7.865929 
1 1 1  -10   -3   24 o  294.043   9.0221  997.977   60.744   0.0000   0.0000  997.977   60.744  ?   ?   294.043   9.0221 0.000000 9.022109 
1 1 1  -10   -3   25 o  274.685   8.5306  870.907   53.652   0.0000   0.0000  870.907   53.652  ?   ?   274.685   8.5306 0.000000 8.530622 
1 1 1  -10   -3   26 o   52.426   14.932   32.964   18.809   0.0000   0.0000   32.964   18.809  ?   ?    52.426   14.932 0.000000 14.93197 
1 1 1  -10   -3   27 o  104.974   12.428  129.991   29.329   0.0000   0.0000  129.991   29.329  ?   ?   104.974   12.428 0.000000 12.42846 
1 1 1  -10   -3   28 o  208.343   7.5626  501.488   36.060   0.0000   0.0000  501.488   36.060  ?   ?   208.343   7.5626 0.000000 7.562613 
1 1 1  -10   -3   29 o   26.570   9.4956   6.9950   7.3149   0.0000   0.0000   6.9950   7.3149  ?   ?    26.570   9.4956 0.000000 9.495577 
1 1 1  -10   -3   31 o   95.120   8.5598  106.012   18.466   0.0000   0.0000  106.012   18.466  ?   ?    95.120   8.5598 0.000000 8.559760 
1 1 1  -10   -3   32 o   31.385   10.667   10.844   9.1674   0.0000   0.0000   10.844   9.1674  ?   ?    31.385   10.667 0.000000 10.66708 
1 1 1  -10   -3   33 o   64.613   7.7454   49.407   11.244   0.0000   0.0000   49.407   11.244  ?   ?    64.613   7.7454 0.000000 7.745444 
1 1 1  -10   -3   34 o   52.247   8.5662   32.932   9.9047   0.0000   0.0000   32.932   9.9047  ?   ?    52.247   8.5662 0.000000 8.566164 
1 1 1  -10   -3   35 f  136.477   7.6454  219.891   23.824   0.0000   0.0000  219.891   23.824  ?   ?   136.477   7.6454 0.000000 7.645359 
1 1 1  -10   -3   36 o   21.352   9.0963   0.5485   7.8228   0.0000   0.0000   0.5485   7.8228  ?   ?    21.352   9.0963 0.000000 9.096321 
1 1 1  -10   -3   37 o   64.707   8.2660   50.826   11.982   0.0000   0.0000   50.826   11.982  ?   ?    64.707   8.2660 0.000000 8.266023 
1 1 1  -10   -3   38 o  127.640   14.912  219.528   42.813   0.0000   0.0000  219.528   42.813  ?   ?   127.640   14.912 0.000000 14.91235 
1 1 1  -10   -3   39 o   48.676   17.509   33.890   24.914   0.0000   0.0000   33.890   24.914  ?   ?    48.676   17.509 0.000000 17.50872 
1 1 1  -10   -3   40 o   75.679   8.1848   70.607   13.974   0.0000   0.0000   70.607   13.974  ?   ?    75.679   8.1848 0.000000 8.184768 
1 1 1  -10   -3   41 o   28.209   9.7763   9.6109   7.7106   0.0000   0.0000   9.6109   7.7106  ?   ?    28.209   9.7763 0.000000 9.776268 
1 1 1  -10   -3   42 o   35.486   12.344   16.681   12.298   0.0000   0.0000   16.681   12.298  ?   ?    35.486   12.344 0.000000 12.34397 
1 1 1  -10   -2    1 o  301.859   8.9502  1046.61   61.867  1100.37   87.499  992.856   87.487  309.235   12.368  293.649   13.029 15.58633 17.96401 
1 1 1  -10   -2    2 o  370.993   10.159  1581.17   86.316  1701.11  121.942  1460.73  122.199  384.453   13.859  356.088   15.003 28.36511 20.42444 
1 1 1  -10   -2    3 o  124.216   6.6039  177.463   18.738  180.585   26.353  174.271   26.647  125.104   9.2544  122.860   9.5357 2.244362 13.28811 
1 1 1  -10   -2    4 o  981.625   22.751 11114.31  511.973 10856.23  723.665 11372.93  724.415  966.414   32.712  989.474   31.978 -23.05927 45.74556 
1 1 1  -10   -2    5 o  513.330   12.876  3027.36  151.398  3076.14  213.738  2978.23  214.482  516.879   18.066  508.529   18.429 8.349762 25.80696 
1 1 1  -10   -2    6 o  340.404   9.5972  1330.28   74.818  1383.01  105.399  1276.73  106.221  346.846   13.280  333.180   13.938 13.66544 19.25166 
1 1 1  -10   -2    7 o  318.204   12.998  1163.96   94.617  1163.96   94.617   0.0000   0.0000  318.204   12.998  ?   ?  0.000000 12.99807 
1 1 1  -10   -2    8 o  298.159   8.8877  1020.43   60.681  1060.68   85.305  979.198   86.335  303.797   12.274  291.830   12.937 11.96729 17.83318 
1 1 1  -10   -2    9 o  562.875   13.880  3636.30  179.097  3787.82  252.481  3482.84  254.089  573.820   19.221  550.103   20.183 23.71661 27.87067 
1 1 1  -10   -2   10 o  535.107   18.970  3294.69  232.333   0.0000   0.0000  3294.69  232.333  ?   ?   535.107   18.970 0.000000 18.96963 
1 1 1  -10   -2   11 o  1210.20   39.615 17011.85  1097.56   0.0000   0.0000 17011.85  1097.56  ?   ?   1210.20   39.615 0.000000 39.61494 
1 1 1  -10   -2   12 o  506.928   18.234  2957.89  211.556   0.0000   0.0000  2957.89  211.556  ?   ?   506.928   18.234 0.000000 18.23425 
1 1 1  -10   -2   13 o  501.501   18.117  2896.21  207.947   0.0000   0.0000  2896.21  207.947  ?   ?   501.501   18.117 0.000000 18.11740 
1 1 1  -10   -2   14 o  273.269   8.6945  857.609   54.397   0.0000   0.0000  857.609   54.397  ?   ?   273.269   8.6945 0.000000 8.694452 
1 1 1  -10   -2   15 o   91.103   6.6185   95.698   13.728   0.0000   0.0000   95.698   13.728  ?   ?    91.103   6.6185 0.000000 6.618459 
1 1 1  -10   -2   16 o  382.212   10.444  1679.31   91.422   0.0000   0.0000  1679.31   91.422  ?   ?   382.212   10.444 0.000000 10.44375 
1 1 1  -10   -2   17 o  656.877   15.869  4976.46  238.970   0.0000   0.0000  4976.46  238.970  ?   ?   656.877   15.869 0.000000 15.86940 
1 1 1  -10   -2   18 o  233.439   10.499  627.941   56.043   0.0000   0.0000  627.941   56.043  ?   ?   233.439   10.499 0.000000 10.49938 
1 1 1  -10   -2   19 o  598.853   20.571  4177.62  281.986   0.0000   0.0000  4177.62  281.986  ?   ?   598.853   20.571 0.000000 20.57087 
1 1 1  -10   -2   20 o  237.627   7.7814  649.573   42.332   0.0000   0.0000  649.573   42.332  ?   ?   237.627   7.7814 0.000000 7.781431 
1 1 1  -10   -2   21 o  634.825   15.393  4671.86  224.017   0.0000   0.0000  4671.86  224.017  ?   ?   634.825   15.393 0.000000 15.39317 
1 1 1  -10   -2   22 f  177.999   7.1443  364.770   29.093   0.0000   0.0000  364.770   29.093  ?   ?   177.999   7.1443 0.000000 7.144257 
1 1 1  -10   -2   23 o  185.204   7.1515  395.039   30.306   0.0000   0.0000  395.039   30.306  ?   ?   185.204   7.1515 0.000000 7.151485 
1 1 1  -10   -2   24 o  425.849   10.888  2098.13  106.205   0.0000   0.0000  2098.13  106.205  ?   ?   425.849   10.888 0.000000 10.88793 
1 1 1  -10   -2   25 o   43.675   8.1505   22.685   7.8604   0.0000   0.0000   22.685   7.8604  ?   ?    43.675   8.1505 0.000000 8.150534 
1 1 1  -10   -2   26 o  352.588   9.8429  1438.51   79.482   0.0000   0.0000  1438.51   79.482  ?   ?   352.588   9.8429 0.000000 9.842945 
1 1 1  -10   -2   27 o  454.532   17.867  2447.41  185.811   0.0000   0.0000  2447.41  185.811  ?   ?   454.532   17.867 0.000000 17.86713 
1 1 1  -10   -2   28 o  256.997   13.135  773.960   77.129   0.0000   0.0000  773.960   77.129  ?   ?   256.997   13.135 0.000000 13.13506 
1 1 1  -10   -2   29 o  105.414   12.229  131.464   29.004   0.0000   0.0000  131.464   29.004  ?   ?   105.414   12.229 0.000000 12.22881 
1 1 1  -10   -2   30 o  186.282   7.6228  402.057   32.484   0.0000   0.0000  402.057   32.484  ?   ?   186.282   7.6228 0.000000 7.622757 
1 1 1  -10   -2   31 o  132.514   7.2025  203.905   21.798   0.0000   0.0000  203.905   21.798  ?   ?   132.514   7.2025 0.000000 7.202512 
1 1 1  -10   -2   32 o   83.381   8.8358   82.094   16.633   0.0000   0.0000   82.094   16.633  ?   ?    83.381   8.8358 0.000000 8.835799 
1 1 1  -10   -2   33 o  104.530   8.6980  129.012   20.654   0.0000   0.0000  129.012   20.654  ?   ?   104.530   8.6980 0.000000 8.698008 
1 1 1  -10   -2   34 o   92.982   7.3958  101.761   15.635   0.0000   0.0000  101.761   15.635  ?   ?    92.982   7.3958 0.000000 7.395812 
1 1 1  -10   -2   35 o   72.131   7.9012   62.001   12.852   0.0000   0.0000   62.001   12.852  ?   ?    72.131   7.9012 0.000000 7.901209 
1 1 1  -10   -2   36 o  106.616   7.5321  134.926   18.291   0.0000   0.0000  134.926   18.291  ?   ?   106.616   7.5321 0.000000 7.532128 
1 1 1  -10   -2   37 o   99.411   7.5906  118.100   17.168   0.0000   0.0000  118.100   17.168  ?   ?    99.411   7.5906 0.000000 7.590594 
1 1 1  -10   -2   38 f   78.766   8.1850   75.318   14.564   0.0000   0.0000   75.318   14.564  ?   ?    78.766   8.1850 0.000000 8.185015 
1 1 1  -10   -2   39 o   53.421   9.7573   36.107   11.509   0.0000   0.0000   36.107   11.509  ?   ?    53.421   9.7573 0.000000 9.757308 
1 1 1  -10   -2   40 o  108.555   17.804  177.288   42.773   0.0000   0.0000  177.288   42.773  ?   ?   108.555   17.804 0.000000 17.80447 
1 1 1  -10   -2   41 o   55.893   9.2801   39.907   11.474   0.0000   0.0000   39.907   11.474  ?   ?    55.893   9.2801 0.000000 9.280122 
1 1 1  -10   -1    1 f  539.019   19.065  3352.25  235.212  3352.25  235.212   0.0000   0.0000  539.019   19.065  ?   ?  0.000000 19.06519 
1 1 1  -10   -1    2 o  314.420   9.1766  1135.48   66.073  1265.29   93.462  1005.78   93.421  331.661   12.314  295.499   13.829 36.16190 18.51699 
1 1 1  -10   -1    3 o  527.989   13.164  3202.59  159.335  3200.01  225.185  3205.18  225.483  526.848   18.674  527.273   18.684 -0.4241333 26.41616 
1 1 1  -10   -1    4 o  826.819   19.405  7869.73  367.819  8018.22  519.926  7720.95  520.424  832.404   27.283  816.651   27.839 15.75275 38.97942 
1 1 1  -10   -1    5 o  129.035   6.6711  191.438   19.667  221.206   27.644  160.932   27.985  138.594   8.7454  117.968   10.456 20.62539 13.63133 
1 1 1  -10   -1    6 o  315.860   12.973  1147.03   93.734  1147.03   93.734   0.0000   0.0000  315.860   12.973  ?   ?  0.000000 12.97272 
1 1 1  -10   -1    7 o  637.709   15.399  4669.14  225.123  4819.69  317.855  4517.61  318.891  647.049   21.458  626.318   22.245 20.73096 30.90809 
1 1 1  -10   -1    8 o  436.714   11.397  2189.43  114.001  2251.70  160.728  2126.40  161.720  442.570   15.868  430.016   16.435 12.55411 22.84524 
1 1 1  -10   -1    9 o  772.204   25.912  6873.38  458.060   0.0000   0.0000  6873.38  458.060  ?   ?   772.204   25.912 0.000000 25.91235 
1 1 1  -10   -1   10 o  450.725   11.677  2332.43  120.557  2378.79  169.752  2285.25  171.243  454.834   16.307  445.747   16.788 9.087189 23.40409 
1 1 1  -10   -1   11 o  643.426   15.563  4754.35  229.558  4970.96  323.477  4534.58  325.824  657.005   21.506  627.304   22.695 29.70142 31.26589 
1 1 1  -10   -1   12 o  747.843   25.267  6453.77  432.548   0.0000   0.0000  6453.77  432.548  ?   ?   747.843   25.267 0.000000 25.26672 
1 1 1  -10   -1   13 o  432.292   16.247  2150.86  160.721   0.0000   0.0000  2150.86  160.721  ?   ?   432.292   16.247 0.000000 16.24687 
1 1 1  -10   -1   14 o  258.709   12.105  770.238   71.593   0.0000   0.0000  770.238   71.593  ?   ?   258.709   12.105 0.000000 12.10508 
1 1 1  -10   -1   15 o  219.256   7.6843  552.210   38.564   0.0000   0.0000  552.210   38.564  ?   ?   219.256   7.6843 0.000000 7.684338 
1 1 1  -10   -1   16 o  677.807   15.995  5292.94  248.539   0.0000   0.0000  5292.94  248.539  ?   ?   677.807   15.995 0.000000 15.99519 
1 1 1  -10   -1   17 o  320.702   9.2724  1182.39   68.098   0.0000   0.0000  1182.39   68.098  ?   ?   320.702   9.2724 0.000000 9.272367 
1 1 1  -10   -1   18 o  479.059   12.055  2643.78  132.285   0.0000   0.0000  2643.78  132.285  ?   ?   479.059   12.055 0.000000 12.05497 
1 1 1  -10   -1   19 o  338.300   13.062  1321.79  101.109   0.0000   0.0000  1321.79  101.109  ?   ?   338.300   13.062 0.000000 13.06190 
1 1 1  -10   -1   20 o  642.030   21.958  4825.71  322.711   0.0000   0.0000  4825.71  322.711  ?   ?   642.030   21.958 0.000000 21.95829 
1 1 1  -10   -1   21 o  120.952   8.4464  169.070   23.273   0.0000   0.0000  169.070   23.273  ?   ?   120.952   8.4464 0.000000 8.446437 
1 1 1  -10   -1   22 o  232.399   7.9617  621.956   42.354   0.0000   0.0000  621.956   42.354  ?   ?   232.399   7.9617 0.000000 7.961672 
1 1 1  -10   -1   23 o   41.909   8.8042   20.988   8.1892   0.0000   0.0000   20.988   8.1892  ?   ?    41.909   8.8042 0.000000 8.804169 
1 1 1  -10   -1   24 o   76.649   6.8492   68.105   11.908   0.0000   0.0000   68.105   11.908  ?   ?    76.649   6.8492 0.000000 6.849242 
1 1 1  -10   -1   25 o   21.042   8.3960   2.5359   6.1027   0.0000   0.0000   2.5359   6.1027  ?   ?    21.042   8.3960 0.000000 8.396031 
1 1 1  -10   -1   26 o  497.256   12.744  2876.98  145.158   0.0000   0.0000  2876.98  145.158  ?   ?   497.256   12.744 0.000000 12.74445 
1 1 1  -10   -1   27 o   68.141   7.1901   54.079   11.062   0.0000   0.0000   54.079   11.062  ?   ?    68.141   7.1901 0.000000 7.190121 
1 1 1  -10   -1   28 o  113.908   12.180  152.874   31.313   0.0000   0.0000  152.874   31.313  ?   ?   113.908   12.180 0.000000 12.18042 
1 1 1  -10   -1   30 f  209.618   7.8586  509.239   37.697   0.0000   0.0000  509.239   37.697  ?   ?   209.618   7.8586 0.000000 7.858635 
1 1 1  -10   -1   31 o   63.048   7.9293   46.823   11.208   0.0000   0.0000   46.823   11.208  ?   ?    63.048   7.9293 0.000000 7.929276 
1 1 1  -10   -1   32 o  122.650   7.0885  175.161   19.846   0.0000   0.0000  175.161   19.846  ?   ?   122.650   7.0885 0.000000 7.088481 
1 1 1  -10   -1   33 o   53.006   9.4251   33.999   11.033   0.0000   0.0000   33.999   11.033  ?   ?    53.006   9.4251 0.000000 9.425059 
1 1 1  -10   -1   34 o  119.758   8.9523  170.256   24.400   0.0000   0.0000  170.256   24.400  ?   ?   119.758   8.9523 0.000000 8.952252 
1 1 1  -10   -1   35 o   28.039   10.280   7.8822   8.6433   0.0000   0.0000   7.8822   8.6433  ?   ?    28.039   10.280 0.000000 10.27953 
1 1 1  -10   -1   36 o   48.255   10.045   29.063   10.750   0.0000   0.0000   29.063   10.750  ?   ?    48.255   10.045 0.000000 10.04457 
1 1 1  -10   -1   37 f   68.134   8.1933   56.185   12.541   0.0000   0.0000   56.185   12.541  ?   ?    68.134   8.1933 0.000000 8.193350 
1 1 1  -10   -1   38 o   62.974   8.7553   48.735   12.298   0.0000   0.0000   48.735   12.298  ?   ?    62.974   8.7553 0.000000 8.755344 
1 1 1  -10   -1   39 o   52.065   9.7248   34.291   11.180   0.0000   0.0000   34.291   11.180  ?   ?    52.065   9.7248 0.000000 9.724757 
1 1 1  -10   -1   40 o   54.901   9.3183   38.181   11.309   0.0000   0.0000   38.181   11.309  ?   ?    54.901   9.3183 0.000000 9.318340 
1 1 1  -10   -1   41 f   37.327   16.815   5.4104   30.315   0.0000   0.0000   5.4104   30.315  ?   ?    37.327   16.815 0.000000 16.81517 
1 1 1  -10    0    1 o  559.325   19.654  3610.13  251.619  3610.13  251.619   0.0000   0.0000  559.325   19.654  ?   ?  0.000000 19.65420 
1 1 1  -10    0    2 o  286.771   8.7541  944.497   57.482  1024.51   81.254  864.332   81.331  298.440   11.900  273.979   12.986 24.46072 17.61411 
1 1 1  -10    0    3 o  603.508   14.715  4185.97  203.589  4205.61  287.804  4166.29  288.031  603.763   20.825  600.909   20.941 2.853882 29.53300 
1 1 1  -10    0    4 f  555.296   13.718  3541.49  174.631  3540.43  246.796  3542.55  247.136  554.317   19.452  554.481   19.473 -0.1634521 27.52357 
1 1 1  -10    0    5 o  726.291   24.507  6085.59  407.452  6085.59  407.452   0.0000   0.0000  726.291   24.507  ?   ?  0.000000 24.50696 
1 1 1  -10    0    6 o  717.675   17.069  5916.80  280.831  5936.50  396.788  5897.03  397.522  717.673   24.152  715.260   24.279 2.413086 34.24583 
1 1 1  -10    0    7 o  391.221   10.551  1756.94   94.538  1771.26  133.236  1742.41  134.164  392.532   14.833  389.299   15.062 3.232605 21.13931 
1 1 1  -10    0    8 o  247.266   11.583  702.951   65.474   0.0000   0.0000  702.951   65.474  ?   ?   247.266   11.583 0.000000 11.58290 
1 1 1  -10    0    9 o  689.181   16.472  5454.12  260.250  5437.21  367.479  5471.13  368.620  687.089   23.364  689.232   23.364 -2.142456 33.04173 
1 1 1  -10    0   10 o  406.065   10.847  1892.94  100.878  1948.27  142.048  1836.63  143.286  411.668   15.077  399.634   15.671 12.03351 21.74611 
1 1 1  -10    0   11 o  1123.38   25.838 14541.43  665.408 14545.89  940.135 14536.96  941.927  1120.01   36.665  1119.63   36.748 0.3734131 51.91098 
1 1 1  -10    0   12 o  609.086   14.838  4260.70  207.187  4316.75  291.839  4203.75  294.189  612.145   20.827  604.004   21.280 8.141113 29.77553 
1 1 1  -10    0   13 f  749.060   25.346  6482.06  434.613   0.0000   0.0000  6482.06  434.613  ?   ?   749.060   25.346 0.000000 25.34621 
1 1 1  -10    0   14 o  223.028   11.403  572.576   58.109   0.0000   0.0000  572.576   58.109  ?   ?   223.028   11.403 0.000000 11.40333 
1 1 1  -10    0   15 o  449.866   16.803  2333.49  172.988   0.0000   0.0000  2333.49  172.988  ?   ?   449.866   16.803 0.000000 16.80337 
1 1 1  -10    0   16 o  283.897   8.6263  926.089   56.076   0.0000   0.0000  926.089   56.076  ?   ?   283.897   8.6263 0.000000 8.626307 
1 1 1  -10    0   17 f  551.393   13.667  3501.44  172.759   0.0000   0.0000  3501.44  172.759  ?   ?   551.393   13.667 0.000000 13.66724 
1 1 1  -10    0   18 o  224.092   7.9097  577.420   40.570   0.0000   0.0000  577.420   40.570  ?   ?   224.092   7.9097 0.000000 7.909653 
1 1 1  -10    0   19 o  276.836   8.3226  881.443   52.758   0.0000   0.0000  881.443   52.758  ?   ?   276.836   8.3226 0.000000 8.322606 
1 1 1  -10    0   20 o  289.317   11.812  966.668   78.177   0.0000   0.0000  966.668   78.177  ?   ?   289.317   11.812 0.000000 11.81184 
1 1 1  -10    0   21 o  485.546   17.204  2743.93  191.192   0.0000   0.0000  2743.93  191.192  ?   ?   485.546   17.204 0.000000 17.20388 
1 1 1  -10    0   22 o  179.676   7.0386  371.626   28.936   0.0000   0.0000  371.626   28.936  ?   ?   179.676   7.0386 0.000000 7.038617 
1 1 1  -10    0   23 o  256.350   8.3210  757.375   48.835   0.0000   0.0000  757.375   48.835  ?   ?   256.350   8.3210 0.000000 8.321017 
1 1 1  -10    0   24 o  138.023   6.8829  219.653   21.710   0.0000   0.0000  219.653   21.710  ?   ?   138.023   6.8829 0.000000 6.882926 
1 1 1  -10    0   25 o  232.927   7.8589  625.697   41.904   0.0000   0.0000  625.697   41.904  ?   ?   232.927   7.8589 0.000000 7.858850 
1 1 1  -10    0   26 o  124.198   6.8206  178.061   19.345   0.0000   0.0000  178.061   19.345  ?   ?   124.198   6.8206 0.000000 6.820593 
1 1 1  -10    0   27 o  193.280   7.4628  431.195   33.005   0.0000   0.0000  431.195   33.005  ?   ?   193.280   7.4628 0.000000 7.462835 
1 1 1  -10    0   29 o  149.738   12.030  263.421   40.949   0.0000   0.0000  263.421   40.949  ?   ?   149.738   12.030 0.000000 12.03030 
1 1 1  -10    0   30 o  224.713   12.923  595.934   66.289   0.0000   0.0000  595.934   66.289  ?   ?   224.713   12.923 0.000000 12.92256 
1 1 1  -10    0   31 o  127.877   7.0291  189.837   20.527   0.0000   0.0000  189.837   20.527  ?   ?   127.877   7.0291 0.000000 7.029109 
1 1 1  -10    0   32 o  107.053   7.0738  133.590   17.263   0.0000   0.0000  133.590   17.263  ?   ?   107.053   7.0738 0.000000 7.073811 
1 1 1  -10    0   33 o  128.460   7.4836  193.057   21.943   0.0000   0.0000  193.057   21.943  ?   ?   128.460   7.4836 0.000000 7.483624 
1 1 1  -10    0   34 o   19.995   8.7658  -1.5091   7.6901   0.0000   0.0000  -1.5091   7.6901  ?   ?    19.995   8.7658 0.000000 8.765777 
1 1 1  -10    0   35 o  124.024   8.9672  183.567   25.323   0.0000   0.0000  183.567   25.323  ?   ?   124.024   8.9672 0.000000 8.967212 
1 1 1  -10    0   36 o   43.325   10.477   23.637   10.290   0.0000   0.0000   23.637   10.290  ?   ?    43.325   10.477 0.000000 10.47651 
1 1 1  -10    0   37 o   55.754   9.2317   38.391   11.387   0.0000   0.0000   38.391   11.387  ?   ?    55.754   9.2317 0.000000 9.231713 
1 1 1  -10    0   38 o   19.402   8.1088   1.2590   6.0267   0.0000   0.0000   1.2590   6.0267  ?   ?    19.402   8.1088 0.000000 8.108788 
1 1 1  -10    0   39 o   74.538   8.2349   67.820   13.837   0.0000   0.0000   67.820   13.837  ?   ?    74.538   8.2349 0.000000 8.234900 
1 1 1  -10    0   40 o   28.983   10.013   10.011   8.0860   0.0000   0.0000   10.011   8.0860  ?   ?    28.983   10.013 0.000000 10.01305 
1 1 1  -10    0   41 o   31.703   9.8311   12.856   7.8846   0.0000   0.0000   12.856   7.8846  ?   ?    31.703   9.8311 0.000000 9.831087 
1 1 1  -10    1    1 o  223.671   11.062  575.812   56.545  575.812   56.545   0.0000   0.0000  223.671   11.062  ?   ?  0.000000 11.06210 
1 1 1  -10    1    2 o  404.589   15.350  1884.64  142.114  1884.64  142.114   0.0000   0.0000  404.589   15.350  ?   ?  0.000000 15.35017 
1 1 1  -10    1    3 o  247.007   8.1488  700.634   46.079  749.877   65.106  651.209   65.227  255.352   11.149  237.858   12.001 17.49394 16.38038 
1 1 1  -10    1    4 o  511.628   18.253  3013.90  213.748  3013.90  213.748   0.0000   0.0000  511.628   18.253  ?   ?  0.000000 18.25349 
1 1 1  -10    1    5 o  911.171   21.219  9551.54  443.231  9959.40  626.601  9143.09  627.047  928.374   29.479  889.141   30.810 39.23309 42.64124 
1 1 1  -10    1    6 o  862.116   20.137  8543.82  397.979  8410.70  562.575  8677.19  563.079  853.615   28.790  867.136   28.364 -13.52100 40.41508 
1 1 1  -10    1    7 o  787.454   26.371  7147.64  475.368   0.0000   0.0000  7147.64  475.368  ?   ?   787.454   26.371 0.000000 26.37053 
1 1 1  -10    1    8 o  251.311   8.2020  725.005   47.190  771.290   66.365  677.671   67.113  259.057   11.201  242.736   12.099 16.32101 16.48807 
1 1 1  -10    1    9 o  716.877   17.069  5902.10  280.520  5960.50  396.054  5843.31  397.379  719.327   24.051  712.165   24.376 7.162598 34.24424 
1 1 1  -10    1   10 o  362.892   10.074  1511.74   83.730  1523.98  117.869  1499.28  118.962  364.094   14.149  361.109   14.399 2.985199 20.18724 
1 1 1  -10    1   11 o  934.597   21.766 10049.90  466.331 10483.83  658.755  9614.02  660.230  952.428   30.209  911.655   31.639 40.77264 43.74519 
1 1 1  -10    1   12 o  294.189   8.9080  993.657   60.007  1016.93   84.044  969.457   85.707  297.395   12.354  290.316   12.910 7.078827 17.86908 
1 1 1  -10    1   13 o  421.421   11.186  2039.82  107.972  2118.21  151.585  1959.09  153.831  429.056   15.437  412.510   16.299 16.54517 22.44883 
1 1 1  -10    1   14 o  697.200   23.843  5619.99  380.518   0.0000   0.0000  5619.99  380.518  ?   ?   697.200   23.843 0.000000 23.84283 
1 1 1  -10    1   15 o  384.668   15.079  1705.16  132.716   0.0000   0.0000  1705.16  132.716  ?   ?   384.668   15.079 0.000000 15.07924 
1 1 1  -10    1   16 o  618.593   21.651  4435.09  306.551   0.0000   0.0000  4435.09  306.551  ?   ?   618.593   21.651 0.000000 21.65053 
1 1 1  -10    1   17 o  520.197   13.125  3117.65  156.389   0.0000   0.0000  3117.65  156.389  ?   ?   520.197   13.125 0.000000 13.12464 
1 1 1  -10    1   18 o  238.060   7.9166  651.586   43.144   0.0000   0.0000  651.586   43.144  ?   ?   238.060   7.9166 0.000000 7.916615 
1 1 1  -10    1   19 o   84.066   6.5866   81.629   12.592   0.0000   0.0000   81.629   12.592  ?   ?    84.066   6.5866 0.000000 6.586576 
1 1 1  -10    1   20 o  120.335   6.5773  166.779   18.075   0.0000   0.0000  166.779   18.075  ?   ?   120.335   6.5773 0.000000 6.577338 
1 1 1  -10    1   21 o  191.932   9.5905  425.163   42.064   0.0000   0.0000  425.163   42.064  ?   ?   191.932   9.5905 0.000000 9.590528 
1 1 1  -10    1   22 o  168.290   9.1581  327.113   35.199   0.0000   0.0000  327.113   35.199  ?   ?   168.290   9.1581 0.000000 9.158137 
1 1 1  -10    1   23 o  371.108   10.199  1590.37   86.682   0.0000   0.0000  1590.37   86.682  ?   ?   371.108   10.199 0.000000 10.19860 
1 1 1  -10    1   24 o  137.354   6.8661  217.528   21.551   0.0000   0.0000  217.528   21.551  ?   ?   137.354   6.8661 0.000000 6.866089 
1 1 1  -10    1   25 o  208.123   7.4945  499.376   35.699   0.0000   0.0000  499.376   35.699  ?   ?   208.123   7.4945 0.000000 7.494531 
1 1 1  -10    1   26 o  220.197   7.7247  559.362   38.933   0.0000   0.0000  559.362   38.933  ?   ?   220.197   7.7247 0.000000 7.724731 
1 1 1  -10    1   28 o  143.204   6.9533  236.893   22.759   0.0000   0.0000  236.893   22.759  ?   ?   143.204   6.9533 0.000000 6.953334 
1 1 1  -10    1   29 f  341.975   9.7963  1358.61   76.719   0.0000   0.0000  1358.61   76.719  ?   ?   341.975   9.7963 0.000000 9.796258 
1 1 1  -10    1   30 o  267.638   13.691  847.850   83.722   0.0000   0.0000  847.850   83.722  ?   ?   267.638   13.691 0.000000 13.69110 
1 1 1  -10    1   31 o   88.000   13.298   93.768   25.991   0.0000   0.0000   93.768   25.991  ?   ?    88.000   13.298 0.000000 13.29813 
1 1 1  -10    1   32 o  249.104   8.6717  725.936   49.445   0.0000   0.0000  725.936   49.445  ?   ?   249.104   8.6717 0.000000 8.671687 
1 1 1  -10    1   33 f   52.372   9.0068   33.083   10.424   0.0000   0.0000   33.083   10.424  ?   ?    52.372   9.0068 0.000000 9.006776 
1 1 1  -10    1   34 o  165.485   7.5952  321.433   28.737   0.0000   0.0000  321.433   28.737  ?   ?   165.485   7.5952 0.000000 7.595180 
1 1 1  -10    1   35 o   57.947   9.8980   41.164   12.677   0.0000   0.0000   41.164   12.677  ?   ?    57.947   9.8980 0.000000 9.897982 
1 1 1  -10    1   36 o  112.061   8.9011  150.957   22.679   0.0000   0.0000  150.957   22.679  ?   ?   112.061   8.9011 0.000000 8.901127 
1 1 1  -10    1   37 o   83.704   8.9639   85.211   16.933   0.0000   0.0000   85.211   16.933  ?   ?    83.704   8.9639 0.000000 8.963938 
1 1 1  -10    1   38 o   53.338   10.094   35.868   11.891   0.0000   0.0000   35.868   11.891  ?   ?    53.338   10.094 0.000000 10.09401 
1 1 1  -10    1   39 o   44.298   9.7635   25.006   9.6473   0.0000   0.0000   25.006   9.6473  ?   ?    44.298   9.7635 0.000000 9.763467 
1 1 1  -10    1   40 o   37.089   9.7687   17.789   8.4194   0.0000   0.0000   17.789   8.4194  ?   ?    37.089   9.7687 0.000000 9.768706 
1 1 1  -10    1   41 o   73.830   7.8115   66.934   13.021   0.0000   0.0000   66.934   13.021  ?   ?    73.830   7.8115 0.000000 7.811455 
1 1 1  -10    2    1 o  242.090   11.485  674.438   63.559  674.438   63.559   0.0000   0.0000  242.090   11.485  ?   ?  0.000000 11.48536 
1 1 1  -10    2    2 o  147.803   9.7967  251.783   33.007  251.783   33.007   0.0000   0.0000  147.803   9.7967  ?   ?  0.000000 9.796712 
1 1 1  -10    2    3 o  487.060   17.601  2731.33  196.204  2731.33  196.204   0.0000   0.0000  487.060   17.601  ?   ?  0.000000 17.60113 
1 1 1  -10    2    4 o  295.000   8.9127  999.107   60.205  1055.90   85.087  942.165   85.199  303.065   12.272  286.194   13.020 16.87140 17.89225 
1 1 1  -10    2    5 o  1216.03   27.873 17048.37  777.011 16706.02  1098.55 17391.11  1099.17  1199.43   40.009  1224.11   39.220 -24.67981 56.02574 
1 1 1  -10    2    6 o  720.277   24.363  5976.84  401.695   0.0000   0.0000  5976.84  401.695  ?   ?   720.277   24.363 0.000000 24.36256 
1 1 1  -10    2    7 o  190.063   7.3582  414.822   32.000  404.609   45.072  425.201   45.439  187.521   10.527  192.260   10.348 -4.739273 14.76120 
1 1 1  -10    2    8 o  956.361   22.180 10516.69  486.275 10582.48  687.343 10450.77  688.052  957.343   31.361  951.308   31.594 6.034546 44.51633 
1 1 1  -10    2    9 o  864.197   20.225  8584.19  400.676  8961.07  566.133  8205.96  567.150  881.398   28.054  843.144   29.387 38.25354 40.62843 
1 1 1  -10    2   10 o  1609.11   36.723 29974.51  1354.64 30864.23  1915.07 29083.53  1916.43  1624.32   51.495  1575.70   53.130 48.62415 73.99009 
1 1 1  -10    2   11 o  413.596   11.025  1964.10  104.440  1960.80  147.011  1967.47  148.400  412.899   15.559  413.591   15.680 -0.6917114 22.08964 
1 1 1  -10    2   12 o  680.418   16.334  5320.15  254.774  5259.10  359.441  5381.80  361.174  675.229   23.256  683.098   23.097 -7.869568 32.77651 
1 1 1  -10    2   13 o  438.743   11.527  2211.26  115.835  2280.77  162.806  2140.01  164.843  445.146   15.980  431.088   16.712 14.05838 23.12243 
1 1 1  -10    2   14 o  581.512   14.374  3887.24  191.613  4130.70  269.728  3639.20  272.253  598.371   19.690  561.312   21.196 37.05963 28.93032 
1 1 1  -10    2   15 o  373.840   14.811  1610.68  126.681   0.0000   0.0000  1610.68  126.681  ?   ?   373.840   14.811 0.000000 14.81105 
1 1 1  -10    2   16 o  324.159   13.630  1211.52  101.062   0.0000   0.0000  1211.52  101.062  ?   ?   324.159   13.630 0.000000 13.63024 
1 1 1  -10    2   17 o  579.617   20.578  3899.69  272.996   0.0000   0.0000  3899.69  272.996  ?   ?   579.617   20.578 0.000000 20.57809 
1 1 1  -10    2   18 o  253.611   8.1676  739.578   47.424   0.0000   0.0000  739.578   47.424  ?   ?   253.611   8.1676 0.000000 8.167642 
1 1 1  -10    2   19 o  111.317   6.4772  142.737   16.458   0.0000   0.0000  142.737   16.458  ?   ?   111.317   6.4772 0.000000 6.477203 
1 1 1  -10    2   20 o  221.522   7.6948  564.581   39.017   0.0000   0.0000  564.581   39.017  ?   ?   221.522   7.6948 0.000000 7.694848 
1 1 1  -10    2   21 o  305.630   9.2001  1076.08   64.387   0.0000   0.0000  1076.08   64.387  ?   ?   305.630   9.2001 0.000000 9.200133 
1 1 1  -10    2   22 o   92.166   8.2486   98.518   17.244   0.0000   0.0000   98.518   17.244  ?   ?    92.166   8.2486 0.000000 8.248563 
1 1 1  -10    2   23 o   44.579   8.7798   23.685   8.6532   0.0000   0.0000   23.685   8.6532  ?   ?    44.579   8.7798 0.000000 8.779831 
1 1 1  -10    2   24 o   78.471   6.7440   71.333   12.014   0.0000   0.0000   71.333   12.014  ?   ?    78.471   6.7440 0.000000 6.743999 
1 1 1  -10    2   25 o  262.435   8.5368  794.882   51.291   0.0000   0.0000  794.882   51.291  ?   ?   262.435   8.5368 0.000000 8.536800 
1 1 1  -10    2   27 o  232.962   7.9985  626.784   42.653   0.0000   0.0000  626.784   42.653  ?   ?   232.962   7.9985 0.000000 7.998471 
1 1 1  -10    2   28 o   97.830   6.7494  110.783   15.044   0.0000   0.0000  110.783   15.044  ?   ?    97.830   6.7494 0.000000 6.749432 
1 1 1  -10    2   29 o  256.483   8.7236  762.656   51.217   0.0000   0.0000  762.656   51.217  ?   ?   256.483   8.7236 0.000000 8.723557 
1 1 1  -10    2   30 o  187.255   7.6375  406.448   32.717   0.0000   0.0000  406.448   32.717  ?   ?   187.255   7.6375 0.000000 7.637538 
1 1 1  -10    2   31 o  139.439   12.307  231.501   38.936   0.0000   0.0000  231.501   38.936  ?   ?   139.439   12.307 0.000000 12.30690 
1 1 1  -10    2   32 f  168.259   13.053  340.841   49.955   0.0000   0.0000  340.841   49.955  ?   ?   168.259   13.053 0.000000 13.05291 
1 1 1  -10    2   33 o  169.340   7.6923  335.585   29.784   0.0000   0.0000  335.585   29.784  ?   ?   169.340   7.6923 0.000000 7.692266 
1 1 1  -10    2   34 o   99.292   7.2822  115.903   16.461   0.0000   0.0000  115.903   16.461  ?   ?    99.292   7.2822 0.000000 7.282230 
1 1 1  -10    2   35 o  135.122   7.3388  215.021   22.647   0.0000   0.0000  215.021   22.647  ?   ?   135.122   7.3388 0.000000 7.338794 
1 1 1  -10    2   36 o   57.489   9.7387   40.760   12.377   0.0000   0.0000   40.760   12.377  ?   ?    57.489   9.7387 0.000000 9.738722 
1 1 1  -10    2   37 o   54.919   9.8747   37.619   11.975   0.0000   0.0000   37.619   11.975  ?   ?    54.919   9.8747 0.000000 9.874749 
1 1 1  -10    2   38 o   70.054   7.9056   59.338   12.474   0.0000   0.0000   59.338   12.474  ?   ?    70.054   7.9056 0.000000 7.905572 
1 1 1  -10    2   39 o   9.0460   4.5533 -13.1383   4.2935   0.0000   0.0000 -13.1383   4.2935  ?   ?    9.0460   4.5533 0.000000 4.553267 
1 1 1  -10    2   40 o   45.249   9.3631   26.138   9.3921   0.0000   0.0000   26.138   9.3921  ?   ?    45.249   9.3631 0.000000 9.363149 
1 1 1  -10    2   41 o   20.103   8.5069   1.1657   6.7640   0.0000   0.0000   1.1657   6.7640  ?   ?    20.103   8.5069 0.000000 8.506931 
1 1 1  -10    3    1 o  352.480   14.048  1429.69  113.284  1429.69  113.284   0.0000   0.0000  352.480   14.048  ?   ?  0.000000 14.04765 
1 1 1  -10    3    2 o  661.279   22.657  5045.29  342.964  5045.29  342.964   0.0000   0.0000  661.279   22.657  ?   ?  0.000000 22.65718 
1 1 1  -10    3    3 o  668.105   22.828  5146.56  349.112  5146.56  349.112   0.0000   0.0000  668.105   22.828  ?   ?  0.000000 22.82756 
1 1 1  -10    3    4 o  987.994   22.882 11234.47  518.260 11402.69  733.044 11066.36  732.817  992.857   32.249  977.956   32.733 14.90198 45.95093 
1 1 1  -10    3    5 o  622.275   21.470  4457.79  305.824   0.0000   0.0000  4457.79  305.824  ?   ?   622.275   21.470 0.000000 21.47045 
1 1 1  -10    3    6 o  934.930   21.745 10049.10  466.052 10570.81  658.784  9526.40  659.412  957.126   30.062  908.218   31.720 48.90802 43.70208 
1 1 1  -10    3    7 o  163.030   7.1013  305.325   26.477  331.532   37.201  278.423   37.691  169.751   9.5988  155.436   10.642 14.31477 14.33119 
1 1 1  -10    3    8 o  112.914   6.7142  146.696   17.301  141.613   24.319  151.906   24.619  110.697   9.6804  114.700   9.4466 -4.003441 13.52582 
1 1 1  -10    3    9 o  236.547   8.0309  642.389   43.486  680.974   61.213  603.076   61.788  243.392   10.999  228.963   11.812 14.42892 16.13992 
1 1 1  -10    3   10 o   97.184   9.5015  109.365   20.898  109.365   20.898   0.0000   0.0000   97.184   9.5015  ?   ?  0.000000 9.501499 
1 1 1  -10    3   11 o  650.777   15.712  4864.65  234.399  4743.38  330.854  4986.87  332.129  641.508   22.533  657.863   22.054 -16.35461 31.52926 
1 1 1  -10    3   12 o  781.419   18.492  7022.96  331.252  7142.28  467.728  6902.89  469.196  786.304   25.984  772.874   26.521 13.42999 37.12838 
1 1 1  -10    3   13 o  850.831   20.033  8337.53  390.735  8759.58  551.703  7912.77  553.467  869.776   27.705  826.135   29.270 43.64099 40.30265 
1 1 1  -10    3   14 o  435.727   11.498  2182.04  114.751  2230.71  161.153  2131.98  163.437  440.016   16.003  430.069   16.609 9.946991 23.06363 
1 1 1  -10    3   15 o  308.172   9.2240  1091.30   65.091  1114.60   90.874  1066.75   93.278  311.093   12.770  304.256   13.406 6.837524 18.51457 
1 1 1  -10    3   16 o  215.535   11.369  535.567   55.977   0.0000   0.0000  535.567   55.977  ?   ?   215.535   11.369 0.000000 11.36920 
1 1 1  -10    3   17 o  531.325   19.195  3273.68  233.418   0.0000   0.0000  3273.68  233.418  ?   ?   531.325   19.195 0.000000 19.19507 
1 1 1  -10    3   18 o  236.096   11.855  643.503   63.959   0.0000   0.0000  643.503   63.959  ?   ?   236.096   11.855 0.000000 11.85507 
1 1 1  -10    3   19 o  145.029   6.8934  242.076   22.853   0.0000   0.0000  242.076   22.853  ?   ?   145.029   6.8934 0.000000 6.893411 
1 1 1  -10    3   20 f  263.797   8.4236  800.933   50.876   0.0000   0.0000  800.933   50.876  ?   ?   263.797   8.4236 0.000000 8.423594 
1 1 1  -10    3   21 o  103.893   6.6496  124.499   15.754   0.0000   0.0000  124.499   15.754  ?   ?   103.893   6.6496 0.000000 6.649593 
1 1 1  -10    3   22 o  168.995   7.1572  328.913   27.665   0.0000   0.0000  328.913   27.665  ?   ?   168.995   7.1572 0.000000 7.157203 
1 1 1  -10    3   23 o  197.154   9.6982  449.374   43.698   0.0000   0.0000  449.374   43.698  ?   ?   197.154   9.6982 0.000000 9.698152 
1 1 1  -10    3   24 o  481.558   17.189  2719.11  189.455   0.0000   0.0000  2719.11  189.455  ?   ?   481.558   17.189 0.000000 17.18915 
1 1 1  -10    3   25 o  285.308   13.471  948.663   87.858   0.0000   0.0000  948.663   87.858  ?   ?   285.308   13.471 0.000000 13.47081 
1 1 1  -10    3   26 o  315.355   9.4003  1149.90   67.882   0.0000   0.0000  1149.90   67.882  ?   ?   315.355   9.4003 0.000000 9.400256 
1 1 1  -10    3   27 o   99.351   6.8306  114.204   15.462   0.0000   0.0000  114.204   15.462  ?   ?    99.351   6.8306 0.000000 6.830558 
1 1 1  -10    3   28 o  148.156   12.032  257.352   40.515   0.0000   0.0000  257.352   40.515  ?   ?   148.156   12.032 0.000000 12.03235 
1 1 1  -10    3   29 f  221.284   12.811  575.816   64.708   0.0000   0.0000  575.816   64.708  ?   ?   221.284   12.811 0.000000 12.81052 
1 1 1  -10    3   30 o   95.857   6.8834  106.707   15.025   0.0000   0.0000  106.707   15.025  ?   ?    95.857   6.8834 0.000000 6.883410 
1 1 1  -10    3   31 o  113.751   7.0972  150.490   18.415   0.0000   0.0000  150.490   18.415  ?   ?   113.751   7.0972 0.000000 7.097245 
1 1 1  -10    3   32 o  157.545   12.743  298.618   45.632   0.0000   0.0000  298.618   45.632  ?   ?   157.545   12.743 0.000000 12.74346 
1 1 1  -10    3   33 o   57.375   16.548   42.296   22.961   0.0000   0.0000   42.296   22.961  ?   ?    57.375   16.548 0.000000 16.54771 
1 1 1  -10    3   34 o   47.475   16.264   27.413   21.318   0.0000   0.0000   27.413   21.318  ?   ?    47.475   16.264 0.000000 16.26354 
1 1 1  -10    3   35 o   91.960   7.3766   99.978   15.421   0.0000   0.0000   99.978   15.421  ?   ?    91.960   7.3766 0.000000 7.376583 
1 1 1  -10    3   36 o   17.826   7.7232  -0.5110   5.8214   0.0000   0.0000  -0.5110   5.8214  ?   ?    17.826   7.7232 0.000000 7.723241 
1 1 1  -10    3   37 o   46.366   10.216   27.161   10.565   0.0000   0.0000   27.161   10.565  ?   ?    46.366   10.216 0.000000 10.21602 
1 1 1  -10    3   38 o   30.376   10.220   10.925   8.4140   0.0000   0.0000   10.925   8.4140  ?   ?    30.376   10.220 0.000000 10.21982 
1 1 1  -10    3   39 o   43.032   9.3416   23.487   8.9506   0.0000   0.0000   23.487   8.9506  ?   ?    43.032   9.3416 0.000000 9.341648 
1 1 1  -10    3   40 o   51.168   8.8926   32.931   10.052   0.0000   0.0000   32.931   10.052  ?   ?    51.168   8.8926 0.000000 8.892570 
1 1 1  -10    3   41 o   45.167   9.3412   26.100   9.3527   0.0000   0.0000   26.100   9.3527  ?   ?    45.167   9.3412 0.000000 9.341170 
1 1 1  -10    4    1 o  1040.24   34.310 12569.42  817.060 12569.42  817.060   0.0000   0.0000  1040.24   34.310  ?   ?  0.000000 34.30970 
1 1 1  -10    4    2 o  742.727   25.084  6366.79  426.488  6366.79  426.488   0.0000   0.0000  742.727   25.084  ?   ?  0.000000 25.08429 
1 1 1  -10    4    3 o  851.855   19.938  8344.05  389.355  8823.72  550.868  7865.21  550.394  874.322   27.518  825.065   29.145 49.25751 40.08358 
1 1 1  -10    4    4 o  803.250   26.852  7441.20  493.767   0.0000   0.0000  7441.20  493.767  ?   ?   803.250   26.852 0.000000 26.85239 
1 1 1  -10    4    5 o  661.007   15.914  5016.31  241.145  5003.21  341.140  5029.40  340.921  659.217   22.607  660.953   22.533 -1.735291 31.91906 
1 1 1  -10    4    6 o  324.420   9.4288  1208.06   70.049  1181.98   99.061  1234.14   99.067  320.659   13.506  327.689   13.215 -7.030487 18.89574 
1 1 1  -10    4    7 o  565.400   13.972  3668.69  181.095  3722.97  255.822  3614.17  256.392  568.892   19.645  560.472   19.987 8.419861 28.02536 
1 1 1  -10    4    8 o  1291.38   29.532 19225.40  874.278 18947.41  1235.92 19503.84  1236.92  1277.51   42.259  1296.38   41.675 -18.86719 59.35195 
1 1 1  -10    4    9 o  683.477   16.408  5364.79  257.091  5431.29  363.167  5297.99  363.996  686.668   23.104  678.129   23.450 8.539001 32.91914 
1 1 1  -10    4   10 o  831.786   19.532  7954.24  372.438  7881.44  526.217  8027.30  527.197  826.237   27.822  833.900   27.616 -7.662537 39.20046 
1 1 1  -10    4   11 o  777.839   18.406  6956.33  328.205  7095.44  463.617  6816.58  464.689  783.998   25.831  768.295   26.423 15.70361 36.95144 
1 1 1  -10    4   12 o  1014.26   23.526 11860.62  547.002 12023.99  773.038 11696.79  774.118  1017.77   33.177  1003.62   33.694 14.15576 47.28619 
1 1 1  -10    4   13 o  495.862   12.657  2826.00  143.758  2838.21  202.662  2813.63  203.953  496.270   17.843  494.084   18.037 2.185669 25.37108 
1 1 1  -10    4   14 o  341.875   9.8065  1342.89   76.777  1318.04  107.883  1368.40  109.289  338.279   13.942  344.702   13.859 -6.422668 19.65772 
1 1 1  -10    4   15 o  489.972   12.566  2762.42  141.025  2784.65  198.204  2739.62  200.699  491.026   17.637  486.957   18.010 4.069458 25.20706 
1 1 1  -10    4   16 o  175.107   7.4036  352.564   29.653  355.517   41.039  349.339   42.892  175.590   10.240  173.994   10.807 1.596848 14.88757 
1 1 1  -10    4   17 o  308.149   13.364  1096.18   94.181   0.0000   0.0000  1096.18   94.181  ?   ?   308.149   13.364 0.000000 13.36405 
1 1 1  -10    4   18 o  236.091   11.880  643.613   64.091   0.0000   0.0000  643.613   64.091  ?   ?   236.091   11.880 0.000000 11.87993 
1 1 1  -10    4   19 o  124.776   10.424  180.461   29.546   0.0000   0.0000  180.461   29.546  ?   ?   124.776   10.424 0.000000 10.42427 
1 1 1  -10    4   20 o  330.658   9.4625  1259.28   71.654   0.0000   0.0000  1259.28   71.654  ?   ?   330.658   9.4625 0.000000 9.462532 
1 1 1  -10    4   21 o  395.157   10.835  1802.08   98.061   0.0000   0.0000  1802.08   98.061  ?   ?   395.157   10.835 0.000000 10.83525 
1 1 1  -10    4   22 o  273.815   8.6800  864.079   54.416   0.0000   0.0000  864.079   54.416  ?   ?   273.815   8.6800 0.000000 8.680012 
1 1 1  -10    4   23 o  168.914   7.0807  328.712   27.357   0.0000   0.0000  328.712   27.357  ?   ?   168.914   7.0807 0.000000 7.080676 
1 1 1  -10    4   24 o  227.806   10.336  600.777   53.840   0.0000   0.0000  600.777   53.840  ?   ?   227.806   10.336 0.000000 10.33649 
1 1 1  -10    4   25 o   64.207   8.3531   48.305   12.004   0.0000   0.0000   48.305   12.004  ?   ?    64.207   8.3531 0.000000 8.353143 
1 1 1  -10    4   26 o  118.421   6.7476  161.920   18.242   0.0000   0.0000  161.920   18.242  ?   ?   118.421   6.7476 0.000000 6.747575 
1 1 1  -10    4   27 o  133.276   6.8176  205.103   20.760   0.0000   0.0000  205.103   20.760  ?   ?   133.276   6.8176 0.000000 6.817619 
1 1 1  -10    4   28 o  128.766   6.9445  191.672   20.424   0.0000   0.0000  191.672   20.424  ?   ?   128.766   6.9445 0.000000 6.944520 
1 1 1  -10    4   29 o  117.927   6.8692  161.007   18.490   0.0000   0.0000  161.007   18.490  ?   ?   117.927   6.8692 0.000000 6.869238 
1 1 1  -10    4   30 o  128.570   7.1731  191.784   21.058   0.0000   0.0000  191.784   21.058  ?   ?   128.570   7.1731 0.000000 7.173054 
1 1 1  -10    4   31 o  169.070   7.5947  332.547   29.361   0.0000   0.0000  332.547   29.361  ?   ?   169.070   7.5947 0.000000 7.594740 
1 1 1  -10    4   32 o  109.997   7.2055  141.246   18.069   0.0000   0.0000  141.246   18.069  ?   ?   109.997   7.2055 0.000000 7.205465 
1 1 1  -10    4   33 o   19.826   8.4561   0.1145   6.7744   0.0000   0.0000   0.1145   6.7744  ?   ?    19.826   8.4561 0.000000 8.456115 
1 1 1  -10    4   34 o   26.949   12.413 -11.2924   17.725   0.0000   0.0000 -11.2924   17.725  ?   ?    26.949   12.413 0.000000 12.41257 
1 1 1  -10    4   35 o  116.834   14.164  173.144   37.162   0.0000   0.0000  173.144   37.162  ?   ?   116.834   14.164 0.000000 14.16371 
1 1 1  -10    4   36 o  105.068   7.3534  130.949   17.600   0.0000   0.0000  130.949   17.600  ?   ?   105.068   7.3534 0.000000 7.353376 
1 1 1  -10    4   37 o  100.189   7.3770  119.597   16.825   0.0000   0.0000  119.597   16.825  ?   ?   100.189   7.3770 0.000000 7.376983 
1 1 1  -10    4   38 o   51.958   8.6603   33.297   9.9526   0.0000   0.0000   33.297   9.9526  ?   ?    51.958   8.6603 0.000000 8.660315 
1 1 1  -10    4   39 o   73.916   9.2593   67.853   15.346   0.0000   0.0000   67.853   15.346  ?   ?    73.916   9.2593 0.000000 9.259253 
1 1 1  -10    4   40 o   41.627   10.321   22.583   9.8006   0.0000   0.0000   22.583   9.8006  ?   ?    41.627   10.321 0.000000 10.32144 
1 1 1  -10    5    1 o  1447.49   47.376 24526.16  1569.97 24526.16  1569.97   0.0000   0.0000  1447.49   47.376  ?   ?  0.000000 47.37642 
1 1 1  -10    5    2 o  1551.51   35.408 27866.17  1259.37 28484.43  1780.96 27247.83  1781.07  1560.35   49.853  1525.35   51.006 35.00232 71.32278 
1 1 1  -10    5    3 o  673.726   22.995  5228.19  354.633   0.0000   0.0000  5228.19  354.633  ?   ?   673.726   22.995 0.000000 22.99499 
1 1 1  -10    5    4 o  1012.24   23.400 11785.78  543.003 12361.55  768.048 11210.38  767.798  1034.52   32.426  984.726   34.063 49.78876 47.02905 
1 1 1  -10    5    5 o  678.297   16.273  5282.10  253.040  5529.15  357.956  5035.35  357.749  693.101   22.559  661.256   23.638 31.84412 32.67480 
1 1 1  -10    5    6 o  655.883   15.816  4938.38  237.811  4964.92  336.477  4911.89  336.155  656.764   22.381  653.230   22.481 3.533508 31.72262 
1 1 1  -10    5    7 o  318.807   9.3432  1166.64   68.211  1193.74   96.493  1139.58   96.436  322.275   13.088  314.846   13.392 7.428894 18.72516 
1 1 1  -10    5    8 o  988.213   22.899 11233.71  518.759 11394.81  733.401 11072.41  733.872  993.019   32.260  978.733   32.754 14.28583 45.97327 
1 1 1  -10    5    9 o  915.536   21.337  9640.29  447.832  9674.79  632.927  9605.71  633.735  915.133   30.211  911.821   30.360 3.312073 42.83047 
1 1 1  -10    5   10 o  333.958   9.6406  1280.41   73.729  1268.68  103.865  1292.33  104.678  332.151   13.670  335.241   13.649 -3.089233 19.31752 
1 1 1  -10    5   11 o  811.082   19.137  7567.24  355.821  7729.86  502.650  7403.90  503.765  817.922   26.844  800.314   27.499 17.60760 38.42878 
1 1 1  -10    5   12 o  460.291   11.983  2434.13  126.336  2549.04  178.158  2317.90  179.179  470.551   16.542  448.568   17.458 21.98279 24.04990 
1 1 1  -10    5   13 o  172.110   10.369  341.279   40.721  341.279   40.721   0.0000   0.0000  172.110   10.369  ?   ?  0.000000 10.36897 
1 1 1  -10    5   14 o  401.179   10.896  1850.06  100.113  1922.34  141.087  1776.76  142.081  408.417   15.095  392.520   15.822 15.89746 21.86774 
1 1 1  -10    5   15 f  413.211   11.144  1963.85  105.464  2088.00  148.341  1836.97  149.970  425.454   15.234  398.814   16.439 26.64029 22.41210 
1 1 1  -10    5   16 o  430.228   11.432  2130.42  112.650  2099.15  158.093  2162.67  160.559  426.166   16.212  432.574   16.220 -6.407654 22.93253 
1 1 1  -10    5   17 o  164.457   7.1754  311.092   26.987   0.0000   0.0000  311.092   26.987  ?   ?   164.457   7.1754 0.000000 7.175359 
1 1 1  -10    5   18 o  170.421   10.808  335.632   42.007   0.0000   0.0000  335.632   42.007  ?   ?   170.421   10.808 0.000000 10.80783 
1 1 1  -10    5   19 o  308.573   13.502  1101.59   95.277   0.0000   0.0000  1101.59   95.277  ?   ?   308.573   13.502 0.000000 13.50161 
1 1 1  -10    5   20 o  176.415   11.074  360.143   44.559   0.0000   0.0000  360.143   44.559  ?   ?   176.415   11.074 0.000000 11.07384 
1 1 1  -10    5   21 o  344.732   9.8629  1370.43   77.865   0.0000   0.0000  1370.43   77.865  ?   ?   344.732   9.8629 0.000000 9.862926 
1 1 1  -10    5   22 o   76.094   6.6341   67.051   11.457   0.0000   0.0000   67.051   11.457  ?   ?    76.094   6.6341 0.000000 6.634077 
1 1 1  -10    5   23 o  267.256   8.4854  823.546   51.921   0.0000   0.0000  823.546   51.921  ?   ?   267.256   8.4854 0.000000 8.485371 
1 1 1  -10    5   25 o  455.816   16.443  2437.34  171.535   0.0000   0.0000  2437.34  171.535  ?   ?   455.816   16.443 0.000000 16.44280 
1 1 1  -10    5   26 o  245.654   10.743  700.376   60.354   0.0000   0.0000  700.376   60.354  ?   ?   245.654   10.743 0.000000 10.74322 
1 1 1  -10    5   27 o   78.350   8.2777   71.638   14.643   0.0000   0.0000   71.638   14.643  ?   ?    78.350   8.2777 0.000000 8.277712 
1 1 1  -10    5   28 o  212.576   7.5443  522.231   36.707   0.0000   0.0000  522.231   36.707  ?   ?   212.576   7.5443 0.000000 7.544303 
1 1 1  -10    5   29 f  255.811   8.5057  758.955   49.811   0.0000   0.0000  758.955   49.811  ?   ?   255.811   8.5057 0.000000 8.505672 
1 1 1  -10    5   30 o  242.383   8.4598  683.195   46.935   0.0000   0.0000  683.195   46.935  ?   ?   242.383   8.4598 0.000000 8.459771 
1 1 1  -10    5   31 o   80.495   7.6193   75.928   13.893   0.0000   0.0000   75.928   13.893  ?   ?    80.495   7.6193 0.000000 7.619301 
1 1 1  -10    5   32 o  131.191   7.1898  200.766   21.541   0.0000   0.0000  200.766   21.541  ?   ?   131.191   7.1898 0.000000 7.189847 
1 1 1  -10    5   33 o   98.071   7.2313  112.799   16.143   0.0000   0.0000  112.799   16.143  ?   ?    98.071   7.2313 0.000000 7.231256 
1 1 1  -10    5   34 o  173.851   9.5290  360.220   37.832   0.0000   0.0000  360.220   37.832  ?   ?   173.851   9.5290 0.000000 9.529001 
1 1 1  -10    5   35 o  126.356   13.869  201.821   39.514   0.0000   0.0000  201.821   39.514  ?   ?   126.356   13.869 0.000000 13.86896 
1 1 1  -10    5   36 o   91.422   15.685  110.985   31.689   0.0000   0.0000  110.985   31.689  ?   ?    91.422   15.685 0.000000 15.68455 
1 1 1  -10    5   37 o   94.496   7.3722  106.430   15.844   0.0000   0.0000  106.430   15.844  ?   ?    94.496   7.3722 0.000000 7.372167 
1 1 1  -10    5   38 f   31.282   10.100   11.914   8.2472   0.0000   0.0000   11.914   8.2472  ?   ?    31.282   10.100 0.000000 10.09983 
1 1 1  -10    5   39 o   67.897   8.0539   56.331   12.292   0.0000   0.0000   56.331   12.292  ?   ?    67.897   8.0539 0.000000 8.053946 
1 1 1  -10    5   40 f   77.363   8.9477   74.309   15.577   0.0000   0.0000   74.309   15.577  ?   ?    77.363   8.9477 0.000000 8.947712 
1 1 1  -10    6    1 o  1019.10   23.542 11954.77  550.001 11873.11  778.182 12036.28  777.456  1012.86   33.561  1019.88   33.297 -7.019836 47.27631 
1 1 1  -10    6    2 o  600.197   20.785  4146.40  285.556   0.0000   0.0000  4146.40  285.556  ?   ?   600.197   20.785 0.000000 20.78520 
1 1 1  -10    6    3 o  706.256   16.861  5727.66  272.988  5704.50  386.141  5750.79  385.987  703.776   23.969  706.644   23.861 -2.867859 33.82113 
1 1 1  -10    6    4 f  211.853   7.7176  515.312   37.419  538.298   52.984  492.440   52.852  216.369   10.715  206.893   11.185 9.476028 15.48936 
1 1 1  -10    6    5 o  1057.51   24.394 12864.54  591.389 12919.30  836.346 12809.79  836.356  1057.31   34.552  1052.78   34.702 4.532959 48.96951 
1 1 1  -10    6    6 o  1281.22   29.312 18916.54  860.935 18780.06  1217.56 19053.02  1217.53  1272.43   41.797  1281.77   41.490 -9.333618 58.89333 
1 1 1  -10    6    7 o  493.363   12.575  2794.72  142.114  2753.75  201.109  2835.57  200.850  489.299   17.960  496.552   17.673 -7.252319 25.19654 
1 1 1  -10    6    8 o  497.439   12.655  2841.36  144.194  2788.86  203.963  2893.81  203.879  492.357   18.101  501.581   17.759 -9.224243 25.35823 
1 1 1  -10    6    9 o  717.854   17.130  5920.34  281.902  5888.35  398.539  5952.36  398.801  714.659   24.362  718.557   24.245 -3.897766 34.37007 
1 1 1  -10    6   10 o  316.760   9.3577  1151.99   67.877  1099.86   95.808  1204.53   96.178  309.216   13.549  323.665   12.989 -14.44946 18.76882 
1 1 1  -10    6   11 o  582.179   14.364  3893.33  191.705  3880.40  270.711  3906.34  271.513  580.224   20.384  582.163   20.376 -1.939819 28.82154 
1 1 1  -10    6   12 o  1210.49   27.962 16962.16  775.934 17886.16  1096.73 16036.13  1097.94  1236.88   38.727  1169.71   41.009 67.16919 56.40438 
1 1 1  -10    6   13 o  104.637   6.9401  126.147   16.553  124.787   23.352  127.521   23.469  103.786   9.9359  104.934   9.8722 -1.148155 14.00651 
1 1 1  -10    6   14 o  277.065   8.8132  882.123   55.907  981.256   78.694  781.106   79.439  291.955   11.782  260.254   13.360 31.70142 17.81274 
1 1 1  -10    6   15 o  184.333   7.6013  390.663   32.052  456.289   45.245  324.549   45.413  199.039   9.9474  167.571   11.899 31.46848 15.50938 
1 1 1  -10    6   16 o  388.283   10.701  1734.96   95.157  1810.90  133.713  1657.04  135.449  395.995   14.755  378.598   15.640 17.39703 21.50167 
1 1 1  -10    6   17 o  370.587   10.388  1580.96   88.164  1617.93  123.612  1542.69  125.781  374.154   14.439  365.205   15.056 8.949036 20.86049 
1 1 1  -10    6   18 o  136.878   6.8382  215.663   21.389   0.0000   0.0000  215.663   21.389  ?   ?   136.878   6.8382 0.000000 6.838233 
1 1 1  -10    6   19 o  329.121   9.4772  1247.35   71.430   0.0000   0.0000  1247.35   71.430  ?   ?   329.121   9.4772 0.000000 9.477172 
1 1 1  -10    6   20 o  377.719   15.247  1656.41  131.757   0.0000   0.0000  1656.41  131.757  ?   ?   377.719   15.247 0.000000 15.24749 
1 1 1  -10    6   21 o  212.767   11.708  524.402   56.887   0.0000   0.0000  524.402   56.887  ?   ?   212.767   11.708 0.000000 11.70811 
1 1 1  -10    6   22 o   88.292   6.4700   90.067   13.005   0.0000   0.0000   90.067   13.005  ?   ?    88.292   6.4700 0.000000 6.469959 
1 1 1  -10    6   24 o  270.195   8.3604  842.032   51.722   0.0000   0.0000  842.032   51.722  ?   ?   270.195   8.3604 0.000000 8.360372 
1 1 1  -10    6   25 o  197.849   7.5996  451.508   34.405   0.0000   0.0000  451.508   34.405  ?   ?   197.849   7.5996 0.000000 7.599632 
1 1 1  -10    6   26 o   54.165   8.6964   34.704   10.433   0.0000   0.0000   34.704   10.433  ?   ?    54.165   8.6964 0.000000 8.696439 
1 1 1  -10    6   27 o   52.808   8.5273   33.011   9.9715   0.0000   0.0000   33.011   9.9715  ?   ?    52.808   8.5273 0.000000 8.527280 
1 1 1  -10    6   28 o  256.798   11.081  769.152   65.078   0.0000   0.0000  769.152   65.078  ?   ?   256.798   11.081 0.000000 11.08069 
1 1 1  -10    6   29 o  235.324   8.1800  642.160   44.061   0.0000   0.0000  642.160   44.061  ?   ?   235.324   8.1800 0.000000 8.180017 
1 1 1  -10    6   30 o   83.055   7.3260   80.502   13.806   0.0000   0.0000   80.502   13.806  ?   ?    83.055   7.3260 0.000000 7.326016 
1 1 1  -10    6   31 o  120.074   12.745  173.528   34.547   0.0000   0.0000  173.528   34.547  ?   ?   120.074   12.745 0.000000 12.74487 
1 1 1  -10    6   32 o  164.996   7.4850  317.872   28.238   0.0000   0.0000  317.872   28.238  ?   ?   164.996   7.4850 0.000000 7.485025 
1 1 1  -10    6   33 o  203.632   7.9081  486.585   36.846   0.0000   0.0000  486.585   36.846  ?   ?   203.632   7.9081 0.000000 7.908133 
1 1 1  -10    6   34 o   63.778   7.6950   48.417   11.024   0.0000   0.0000   48.417   11.024  ?   ?    63.778   7.6950 0.000000 7.694982 
1 1 1  -10    6   35 o   83.189   7.3936   82.066   13.953   0.0000   0.0000   82.066   13.953  ?   ?    83.189   7.3936 0.000000 7.393601 
1 1 1  -10    6   36 o   42.100   15.612   20.574   20.034   0.0000   0.0000   20.574   20.034  ?   ?    42.100   15.612 0.000000 15.61214 
1 1 1  -10    6   37 o   35.608   14.545   9.8382   18.798   0.0000   0.0000   9.8382   18.798  ?   ?    35.608   14.545 0.000000 14.54516 
1 1 1  -10    6   38 o   47.679   16.394   31.047   21.667   0.0000   0.0000   31.047   21.667  ?   ?    47.679   16.394 0.000000 16.39418 
1 1 1  -10    6   39 o   9.9153   4.9506 -12.0434   4.6040   0.0000   0.0000 -12.0434   4.6040  ?   ?    9.9153   4.9506 0.000000 4.950641 
1 1 1  -10    7    1 o  345.491   9.7170  1370.12   76.884  1354.18  109.226  1385.78  108.241  343.216   13.911  347.225   13.625 -4.008728 19.47173 
1 1 1  -10    7    2 o  757.733   25.410  6615.02  440.760   0.0000   0.0000  6615.02  440.760  ?   ?   757.733   25.410 0.000000 25.40982 
1 1 1  -10    7    3 o  947.915   21.993 10329.08  477.918 10174.95  676.154 10482.95  675.602  938.885   31.459  953.108   30.962 -14.22333 44.13976 
1 1 1  -10    7    4 o  689.389   16.510  5456.39  260.915  5487.77  369.243  5425.09  368.735  690.415   23.363  686.443   23.467 3.971619 33.11362 
1 1 1  -10    7    5 o  530.794   13.316  3234.95  161.898  3371.46  229.088  3098.75  228.830  541.461   18.483  518.998   19.266 22.46240 26.69870 
1 1 1  -10    7    6 o  450.705   11.757  2332.05  121.376  2324.97  171.586  2339.15  171.717  449.662   16.674  451.036   16.636 -1.374268 23.55394 
1 1 1  -10    7    7 o  1306.13   29.892 19676.10  895.054 19910.70  1265.76 19441.47  1265.84  1309.22   42.229  1293.47   42.748 15.74658 60.08887 
1 1 1  -10    7    8 o  248.708   8.2843  710.158   47.167  729.287   66.770  691.103   66.640  251.846   11.596  245.129   11.894 6.716751 16.61150 
1 1 1  -10    7    9 o  663.722   16.016  5060.51  243.685  4968.33  344.631  5152.67  344.616  656.501   22.934  668.652   22.514 -12.15045 32.13835 
1 1 1  -10    7   10 o  183.210   7.4976  385.595   31.423  383.554   44.611  387.606   44.269  182.512   10.709  183.487   10.569 -0.9756775 15.04649 
1 1 1  -10    7   11 o  1198.08   27.614 16599.06  758.439 17339.96  1072.51 15857.92  1072.68  1218.94   38.429  1164.63   40.238 54.30908 55.64091 
1 1 1  -10    7   12 o  460.694   12.005  2439.41  126.683  2444.57  178.896  2434.22  179.419  460.553   16.973  459.563   17.060 0.9902344 24.06522 
1 1 1  -10    7   13 o  467.695   12.157  2515.50  130.228  2521.13  183.707  2509.82  184.637  467.455   17.172  466.381   17.299 1.073730 24.37529 
1 1 1  -10    7   14 o  263.028   8.6148  795.118   51.875  847.697   73.050  741.628   73.679  271.289   11.774  253.609   12.714 17.68077 17.32804 
1 1 1  -10    7   15 o  206.305   7.8610  489.332   37.110  524.714   52.241  453.290   52.726  213.376   10.714  198.178   11.657 15.19803 15.83286 
1 1 1  -10    7   16 o   96.473   7.0954  107.416   15.582  108.970   22.304  105.934   21.779   96.821   10.202   95.461   10.105 1.360352 14.35959 
1 1 1  -10    7   17 o  221.394   8.0190  563.812   40.632  553.791   56.713  574.380   58.242  219.028   11.334  223.060   11.428 -4.032089 16.09486 
1 1 1  -10    7   18 o  189.658   7.6594  413.914   33.233  433.052   46.352  393.671   47.672  193.677   10.479  184.519   11.325 9.157776 15.42900 
1 1 1  -10    7   19 o  149.322   6.9000  256.653   23.556   0.0000   0.0000  256.653   23.556  ?   ?   149.322   6.9000 0.000000 6.899963 
1 1 1  -10    7   20 o  414.691   11.145  1985.08  105.852   0.0000   0.0000  1985.08  105.852  ?   ?   414.691   11.145 0.000000 11.14468 
1 1 1  -10    7   21 o  391.903   15.681  1788.29  140.596   0.0000   0.0000  1788.29  140.596  ?   ?   391.903   15.681 0.000000 15.68094 
1 1 1  -10    7   23 o  170.182   11.230  336.365   43.566   0.0000   0.0000  336.365   43.566  ?   ?   170.182   11.230 0.000000 11.22974 
1 1 1  -10    7   24 o  190.091   7.3854  416.539   32.122   0.0000   0.0000  416.539   32.122  ?   ?   190.091   7.3854 0.000000 7.385426 
1 1 1  -10    7   25 o  313.766   9.2959  1137.84   66.791   0.0000   0.0000  1137.84   66.791  ?   ?   313.766   9.2959 0.000000 9.295858 
1 1 1  -10    7   27 o  200.076   7.3309  462.187   33.567   0.0000   0.0000  462.187   33.567  ?   ?   200.076   7.3309 0.000000 7.330940 
1 1 1  -10    7   28 o  180.141   9.4434  377.403   38.861   0.0000   0.0000  377.403   38.861  ?   ?   180.141   9.4434 0.000000 9.443362 
1 1 1  -10    7   29 o   82.675   8.6142   80.138   16.087   0.0000   0.0000   80.138   16.087  ?   ?    82.675   8.6142 0.000000 8.614170 
1 1 1  -10    7   30 o  106.372   12.799  135.861   30.583   0.0000   0.0000  135.861   30.583  ?   ?   106.372   12.799 0.000000 12.79852 
1 1 1  -10    7   31 o  120.916   7.0714  170.289   19.516   0.0000   0.0000  170.289   19.516  ?   ?   120.916   7.0714 0.000000 7.071373 
1 1 1  -10    7   32 o   56.314   7.9388   37.744   9.9647   0.0000   0.0000   37.744   9.9647  ?   ?    56.314   7.9388 0.000000 7.938775 
1 1 1  -10    7   33 o   39.934   9.1236   19.550   8.1690   0.0000   0.0000   19.550   8.1690  ?   ?    39.934   9.1236 0.000000 9.123613 
1 1 1  -10    7   34 o   48.252   8.3860   28.223   8.9397   0.0000   0.0000   28.223   8.9397  ?   ?    48.252   8.3860 0.000000 8.386045 
1 1 1  -10    7   35 o   74.340   7.5674   65.814   12.717   0.0000   0.0000   65.814   12.717  ?   ?    74.340   7.5674 0.000000 7.567377 
1 1 1  -10    7   36 o  127.315   7.2900  192.122   21.188   0.0000   0.0000  192.122   21.188  ?   ?   127.315   7.2900 0.000000 7.289990 
1 1 1  -10    7   37 o   36.350   9.4160   16.585   7.9087   0.0000   0.0000   16.585   7.9087  ?   ?    36.350   9.4160 0.000000 9.416046 
1 1 1  -10    7   38 f   34.180   13.975   9.4402   17.375   0.0000   0.0000   9.4402   17.375  ?   ?    34.180   13.975 0.000000 13.97529 
1 1 1  -10    8    1 f  746.514   25.047  6419.24  428.036   0.0000   0.0000  6419.24  428.036  ?   ?   746.514   25.047 0.000000 25.04717 
1 1 1  -10    8    2 o  297.829   8.9103  1018.11   60.767  983.119   86.392  1052.38   85.490  292.436   12.919  302.617   12.349 -10.18115 17.87152 
1 1 1  -10    8    3 o  918.454   21.346  9695.27  449.443  9620.94  636.084  9769.37  635.133  913.156   30.428  920.236   30.148 -7.080139 42.83410 
1 1 1  -10    8    4 o  1567.70   35.682 28390.48  1282.38 28363.81  1814.07 28417.12  1813.04  1559.98   50.794  1561.49   50.716 -1.506470 71.77853 
1 1 1  -10    8    5 o  617.688   15.041  4379.65  212.980  4318.44  301.647  4440.49  300.753  612.517   21.516  621.165   21.151 -8.648499 30.17127 
1 1 1  -10    8    6 o  1372.91   31.366 21750.94  987.184 22002.08  1396.40 21500.02  1395.78  1375.53   44.341  1359.51   44.847 16.02307 63.06626 
1 1 1  -10    8    7 o  732.370   17.446  6161.82  292.896  6092.32  414.155  6231.35  414.281  726.963   24.888  735.267   24.613 -8.303467 35.00308 
1 1 1  -10    8    8 o  654.066   15.829  4913.72  237.348  4994.10  335.615  4833.30  335.707  658.357   22.269  647.601   22.648 10.75568 31.76216 
1 1 1  -10    8    9 o  558.768   13.899  3585.26  178.034  3715.61  251.845  3455.06  251.711  568.023   19.369  547.623   20.084 20.39911 27.90219 
1 1 1  -10    8   10 o  525.761   13.261  3176.56  159.703  3260.66  225.862  3092.48  225.846  532.035   18.547  518.045   19.050 13.99048 26.58704 
1 1 1  -10    8   11 o  501.021   12.781  2885.37  146.678  2806.62  207.390  2964.18  207.477  493.392   18.368  507.148   17.874 -13.75546 25.62900 
1 1 1  -10    8   12 o  236.237   8.1803  641.148   44.235  668.270   62.606  614.110   62.509  240.937   11.367  230.900   11.849 10.03709 16.41942 
1 1 1  -10    8   13 o  380.353   10.531  1663.14   91.733  1627.64  129.641  1698.73  129.819  375.684   15.084  383.858   14.780 -8.174774 21.11799 
1 1 1  -10    8   14 f  287.215   8.9744  948.269   59.017  980.476   83.281  915.778   83.646  291.670   12.484  281.800   12.983 9.869476 18.01146 
1 1 1  -10    8   15 f  555.325   13.953  3556.17  177.484  3663.67  250.567  3447.92  251.434  562.068   19.476  545.021   20.159 17.04706 28.02987 
1 1 1  -10    8   16 o  317.319   9.5332  1158.56   69.269  1228.62   97.582  1087.40   98.344  326.242   13.074  306.723   14.023 19.51978 19.17262 
1 1 1  -10    8   17 o  358.580   10.241  1480.68   84.099  1527.01  118.138  1433.08  119.745  363.377   14.209  351.856   14.879 11.52155 20.57396 
1 1 1  -10    8   18 o  301.398   9.3074  1045.93   64.232  1146.73   89.934  940.977   91.768  315.049   12.477  285.019   14.089 30.02954 18.81919 
1 1 1  -10    8   19 o  477.379   12.652  2633.52  138.338   0.0000   0.0000  2633.52  138.338  ?   ?   477.379   12.652 0.000000 12.65208 
1 1 1  -10    8   20 o  243.753   8.2718  684.305   46.155   0.0000   0.0000  684.305   46.155  ?   ?   243.753   8.2718 0.000000 8.271758 
1 1 1  -10    8   22 o  188.171   11.309  410.748   48.559   0.0000   0.0000  410.748   48.559  ?   ?   188.171   11.309 0.000000 11.30895 
1 1 1  -10    8   23 o  229.024   12.088  609.212   63.239   0.0000   0.0000  609.212   63.239  ?   ?   229.024   12.088 0.000000 12.08779 
1 1 1  -10    8   24 o  274.028   13.085  874.350   81.960   0.0000   0.0000  874.350   81.960  ?   ?   274.028   13.085 0.000000 13.08466 
1 1 1  -10    8   25 o  266.807   8.5806  822.157   52.414   0.0000   0.0000  822.157   52.414  ?   ?   266.807   8.5806 0.000000 8.580609 
1 1 1  -10    8   26 o  203.568   7.6531  478.442   35.651   0.0000   0.0000  478.442   35.651  ?   ?   203.568   7.6531 0.000000 7.653084 
1 1 1  -10    8   28 o  110.109   6.9279  140.463   17.399   0.0000   0.0000  140.463   17.399  ?   ?   110.109   6.9279 0.000000 6.927904 
1 1 1  -10    8   29 o   74.526   8.8426   65.413   14.813   0.0000   0.0000   65.413   14.813  ?   ?    74.526   8.8426 0.000000 8.842627 
1 1 1  -10    8   30 o  220.031   10.307  569.300   51.843   0.0000   0.0000  569.300   51.843  ?   ?   220.031   10.307 0.000000 10.30667 
1 1 1  -10    8   31 o  126.107   8.6559  186.791   24.872   0.0000   0.0000  186.791   24.872  ?   ?   126.107   8.6559 0.000000 8.655888 
1 1 1  -10    8   32 o   57.736   15.073   42.485   20.160   0.0000   0.0000   42.485   20.160  ?   ?    57.736   15.073 0.000000 15.07254 
1 1 1  -10    8   33 o   44.283   8.8523   23.907   8.6722   0.0000   0.0000   23.907   8.6722  ?   ?    44.283   8.8523 0.000000 8.852315 
1 1 1  -10    8   34 o   56.976   8.0352   38.977   10.204   0.0000   0.0000   38.977   10.204  ?   ?    56.976   8.0352 0.000000 8.035199 
1 1 1  -10    8   35 o   42.968   8.8600   22.767   8.4372   0.0000   0.0000   22.767   8.4372  ?   ?    42.968   8.8600 0.000000 8.860025 
1 1 1  -10    8   36 o   47.783   8.5725   28.015   9.0452   0.0000   0.0000   28.015   9.0452  ?   ?    47.783   8.5725 0.000000 8.572508 
1 1 1  -10    8   37 o   48.409   8.5562   28.858   9.1480   0.0000   0.0000   28.858   9.1480  ?   ?    48.409   8.5562 0.000000 8.556209 
1 1 1  -10    8   38 o   85.439   7.4096   87.756   14.369   0.0000   0.0000   87.756   14.369  ?   ?    85.439   7.4096 0.000000 7.409594 
1 1 1  -10    9    1 o  372.967   10.180  1596.61   86.955  1662.80  123.790  1532.15  122.171  380.385   14.221  365.086   14.627 15.29898 20.40063 
1 1 1  -10    9    2 o  1333.71   30.451 20502.09  931.022 20360.44  1317.51 20643.37  1315.82  1324.63   43.446  1333.94   43.085 -9.315186 61.18748 
1 1 1  -10    9    3 o  600.340   14.630  4136.53  201.341  4163.78  285.332  4109.51  284.151  601.562   20.721  597.618   20.772 3.943604 29.34061 
1 1 1  -10    9    4 o  391.950   10.594  1763.44   95.099  1652.14  134.951  1873.23  134.035  379.041   15.564  403.727   14.506 -24.68576 21.27553 
1 1 1  -10    9    5 o  1275.10   29.149 18744.83  852.057 19209.41  1205.70 18281.34  1204.28  1286.57   40.932  1254.69   41.928 31.87622 58.59475 
1 1 1  -10    9    6 o  573.192   14.153  3771.45  185.972  3648.33  263.714  3893.25  262.300  562.938   20.469  581.643   19.700 -18.70477 28.40906 
1 1 1  -10    9    7 o  970.917   22.523 10849.73  501.303 11257.00  709.450 10443.61  708.451  986.574   31.408  949.901   32.582 36.67230 45.25557 
1 1 1  -10    9    8 o  164.126   7.2583  309.513   27.242  312.696   38.801  306.419   38.256  164.766   10.325  163.100   10.284 1.665558 14.57244 
1 1 1  -10    9    9 o  335.965   9.7288  1296.15   74.851  1256.61  105.921  1335.59  105.789  330.467   14.013  340.752   13.570 -10.28531 19.50676 
1 1 1  -10    9   10 o  306.947   9.2605  1082.07   65.088  1125.51   92.106  1038.74   91.991  312.770   12.873  300.402   13.392 12.36777 18.57584 
1 1 1  -10    9   11 o  439.747   11.622  2222.68  117.063  2178.77  165.481  2266.67  165.624  434.747   16.635  443.489   16.319 -8.741547 23.30253 
1 1 1  -10    9   12 o  423.401   11.329  2061.19  109.867  2104.07  155.405  2018.34  155.346  427.150   15.898  418.292   16.231 8.858398 22.71992 
1 1 1  -10    9   13 o  433.709   11.535  2163.96  114.587  2227.89  162.082  2100.08  162.019  439.317   16.121  426.420   16.606 12.89676 23.14394 
1 1 1  -10    9   14 o  111.558   7.0413  143.401   17.916  163.178   25.312  123.547   25.361  118.813   9.3688  103.092   10.896 15.72130 14.36989 
1 1 1  -10    9   15 o  293.975   9.1149  994.006   61.353  1045.86   86.738  942.083   86.794  301.089   12.594  285.625   13.292 15.46356 18.31108 
1 1 1  -10    9   16 f  303.106   9.2846  1057.19   64.438  1074.21   91.021  1040.08   91.238  304.964   13.050  300.027   13.298 4.936554 18.63173 
1 1 1  -10    9   17 o   61.812   7.6512   44.559   10.611   61.936   15.712   29.990   14.386   72.748   9.6599   50.030   12.563 22.71870 15.84755 
1 1 1  -10    9   18 o  248.513   8.4999  710.928   48.353  762.945   67.865  657.297   68.910  257.000   11.548  238.314   12.659 18.68655 17.13515 
1 1 1  -10    9   19 o  333.623   9.8863  1283.13   75.528  1414.47  105.890  1147.10  107.761  349.517   13.240  314.242   15.002 35.27487 20.00875 
1 1 1  -10    9   20 o  143.571   10.595  239.027   34.626   0.0000   0.0000  239.027   34.626  ?   ?   143.571   10.595 0.000000 10.59522 
1 1 1  -10    9   21 o  228.668   8.0234  602.500   41.994   0.0000   0.0000  602.500   41.994  ?   ?   228.668   8.0234 0.000000 8.023426 
1 1 1  -10    9   22 o  252.961   8.1996  737.608   47.487   0.0000   0.0000  737.608   47.487  ?   ?   252.961   8.1996 0.000000 8.199598 
1 1 1  -10    9   23 o  155.590   10.996  281.314   38.967   0.0000   0.0000  281.314   38.967  ?   ?   155.590   10.996 0.000000 10.99567 
1 1 1  -10    9   24 o  212.360   11.900  524.513   57.701   0.0000   0.0000  524.513   57.701  ?   ?   212.360   11.900 0.000000 11.90006 
1 1 1  -10    9   25 o  160.475   11.194  300.031   40.922   0.0000   0.0000  300.031   40.922  ?   ?   160.475   11.194 0.000000 11.19387 
1 1 1  -10    9   26 o   56.688   7.9955   37.795   10.102   0.0000   0.0000   37.795   10.102  ?   ?    56.688   7.9955 0.000000 7.995531 
1 1 1  -10    9   27 o  119.776   6.9855  166.000   19.098   0.0000   0.0000  166.000   19.098  ?   ?   119.776   6.9855 0.000000 6.985478 
1 1 1  -10    9   28 o  181.627   7.4731  382.002   31.049   0.0000   0.0000  382.002   31.049  ?   ?   181.627   7.4731 0.000000 7.473082 
1 1 1  -10    9   29 o  293.359   9.0359  1002.90   60.695   0.0000   0.0000  1002.90   60.695  ?   ?   293.359   9.0359 0.000000 9.035925 
1 1 1  -10    9   30 o   71.349   7.2552   59.665   11.702   0.0000   0.0000   59.665   11.702  ?   ?    71.349   7.2552 0.000000 7.255216 
1 1 1  -10    9   31 o   48.885   9.6521   29.036   10.433   0.0000   0.0000   29.036   10.433  ?   ?    48.885   9.6521 0.000000 9.652094 
1 1 1  -10    9   32 o   98.964   8.5433  115.830   19.193   0.0000   0.0000  115.830   19.193  ?   ?    98.964   8.5433 0.000000 8.543349 
1 1 1  -10    9   33 o   51.188   8.0640   31.497   9.1501   0.0000   0.0000   31.497   9.1501  ?   ?    51.188   8.0640 0.000000 8.064045 
1 1 1  -10    9   34 o  141.070   7.2500  234.312   23.367   0.0000   0.0000  234.312   23.367  ?   ?   141.070   7.2500 0.000000 7.249992 
1 1 1  -10    9   35 o   42.955   8.6373   22.706   8.2102   0.0000   0.0000   22.706   8.2102  ?   ?    42.955   8.6373 0.000000 8.637321 
1 1 1  -10    9   36 o   46.148   8.5402   26.167   8.7021   0.0000   0.0000   26.167   8.7021  ?   ?    46.148   8.5402 0.000000 8.540162 
1 1 1  -10    9   37 o   61.284   7.6505   45.357   10.515   0.0000   0.0000   45.357   10.515  ?   ?    61.284   7.6505 0.000000 7.650514 
1 1 1  -10   10    1 o  761.476   17.960  6659.37  313.518  6661.03  444.331  6657.71  442.437  760.389   25.526  760.215   25.423 0.1741943 36.02668 
1 1 1  -10   10    2 o  1119.27   25.764 14419.27  661.066 13911.02  935.921 14925.27  933.860  1096.26   37.296  1135.97   35.906 -39.70654 51.77053 
1 1 1  -10   10    3 f  642.869   15.496  4744.56  228.377  4816.26  323.837  4673.62  322.117  646.838   21.870  637.150   22.087 9.688721 31.08272 
1 1 1  -10   10    4 o  508.291   12.800  2966.60  149.026  3014.36  211.361  2919.39  210.152  511.926   18.038  503.769   18.227 8.157532 25.64399 
1 1 1  -10   10    5 o  435.591   11.416  2178.43  113.901  2130.50  161.654  2225.67  160.512  430.388   16.414  439.952   15.941 -9.562927 22.88130 
1 1 1  -10   10    6 o  686.935   16.450  5420.69  259.055  5540.96  367.187  5301.50  365.536  693.390   23.132  678.157   23.548 15.23212 33.00948 
1 1 1  -10   10    7 o  607.595   14.798  4239.96  206.122  4557.21  292.458  3926.84  290.551  629.040   20.307  583.656   21.753 45.38416 29.75909 
1 1 1  -10   10    8 o  605.595   14.817  4213.29  205.706  4236.49  291.606  4190.31  290.222  606.205   21.015  602.886   21.031 3.319458 29.73128 
1 1 1  -10   10    9 o  577.472   14.272  3831.84  188.936  3849.37  267.615  3814.41  266.780  577.722   20.238  575.084   20.268 2.637695 28.64167 
1 1 1  -10   10   10 o  110.206   6.9250  139.861   17.407  145.772   24.957  134.261   24.291  112.268   9.7948  107.693   9.9519 4.575607 13.96346 
1 1 1  -10   10   11 o  1129.91   26.219 14812.45  679.134 14767.07  960.433 14857.84  960.449  1120.59   37.439  1124.13   37.322 -3.531250 52.86423 
1 1 1  -10   10   12 o  291.826   9.0544  978.776   60.500  989.518   85.533  968.020   85.587  293.039   12.763  289.814   12.915 3.225189 18.15708 
1 1 1  -10   10   13 o  313.731   9.4269  1131.69   67.723  1135.86   95.785  1127.52   95.764  313.825   13.344  312.662   13.392 1.162262 18.90536 
1 1 1  -10   10   14 o  306.795   9.3263  1082.53   65.517  1068.39   92.676  1096.66   92.634  304.246   13.320  308.282   13.138 -4.035370 18.70872 
1 1 1  -10   10   15 o  438.596   11.678  2216.31  117.314  2070.16  165.820  2362.77  165.995  422.618   17.151  451.848   16.051 -29.23071 23.49015 
1 1 1  -10   10   16 o  165.901   7.4506  316.754   28.264  267.160   39.947  366.469   39.995  151.864   11.561  178.223   9.8272 -26.35907 15.17348 
1 1 1  -10   10   17 o  643.357   15.817  4792.87  233.272  4922.89  329.847  4662.78  329.945  648.478   22.221  630.711   22.858 17.76636 31.87847 
1 1 1  -10   10   18 o  742.268   17.980  6410.37  305.944  6820.44  432.232  5998.62  433.111  760.169   24.837  711.337   26.607 48.83209 36.39737 
1 1 1  -10   10   19 o  320.495   9.6567  1184.22   70.869  1281.20   99.729  1085.29  100.725  332.574   13.106  305.708   14.413 26.86646 19.48119 
1 1 1  -10   10   20 o  181.650   9.7534  381.418   40.467   0.0000   0.0000  381.418   40.467  ?   ?   181.650   9.7534 0.000000 9.753420 
1 1 1  -10   10   21 o  302.889   9.0811  1058.12   62.984   0.0000   0.0000  1058.12   62.984  ?   ?   302.889   9.0811 0.000000 9.081110 
1 1 1  -10   10   22 o   47.020   7.0712   25.992   7.3863   0.0000   0.0000   25.992   7.3863  ?   ?    47.020   7.0712 0.000000 7.071190 
1 1 1  -10   10   23 o  356.837   10.082  1472.09   82.389   0.0000   0.0000  1472.09   82.389  ?   ?   356.837   10.082 0.000000 10.08171 
1 1 1  -10   10   24 o   45.001   7.0911   23.873   7.0735   0.0000   0.0000   23.873   7.0735  ?   ?    45.001   7.0911 0.000000 7.091106 
1 1 1  -10   10   25 o  143.841   11.447  241.600   37.435   0.0000   0.0000  241.600   37.435  ?   ?   143.841   11.447 0.000000 11.44695 
1 1 1  -10   10   26 o  100.261   11.808  118.565   26.620   0.0000   0.0000  118.565   26.620  ?   ?   100.261   11.808 0.000000 11.80794 
1 1 1  -10   10   27 o  163.972   11.715  315.396   43.745   0.0000   0.0000  315.396   43.745  ?   ?   163.972   11.715 0.000000 11.71463 
1 1 1  -10   10   28 o  129.040   6.9674  192.961   20.534   0.0000   0.0000  192.961   20.534  ?   ?   129.040   6.9674 0.000000 6.967422 
1 1 1  -10   10   29 f  121.876   6.8682  172.469   19.112   0.0000   0.0000  172.469   19.112  ?   ?   121.876   6.8682 0.000000 6.868155 
1 1 1  -10   10   30 o  223.570   8.0881  583.075   41.385   0.0000   0.0000  583.075   41.385  ?   ?   223.570   8.0881 0.000000 8.088121 
1 1 1  -10   10   31 o  104.808   6.9598  128.288   16.627   0.0000   0.0000  128.288   16.627  ?   ?   104.808   6.9598 0.000000 6.959814 
1 1 1  -10   10   32 o   46.111   9.9631   26.128   10.224   0.0000   0.0000   26.128   10.224  ?   ?    46.111   9.9631 0.000000 9.963099 
1 1 1  -10   10   33 o   86.804   8.5738   89.817   16.839   0.0000   0.0000   89.817   16.839  ?   ?    86.804   8.5738 0.000000 8.573756 
1 1 1  -10   10   34 o   81.538   8.7920   79.898   16.175   0.0000   0.0000   79.898   16.175  ?   ?    81.538   8.7920 0.000000 8.792045 
1 1 1  -10   10   35 o   18.785   7.6510   1.7884   5.1832   0.0000   0.0000   1.7884   5.1832  ?   ?    18.785   7.6510 0.000000 7.651042 
1 1 1  -10   10   36 o   25.348   8.6660   7.2062   6.0519   0.0000   0.0000   7.2062   6.0519  ?   ?    25.348   8.6660 0.000000 8.665971 
1 1 1  -10   11    1 o  927.867   21.514  9897.80  457.614  9922.19  648.061  9873.55  646.269  927.114   30.534  924.838   30.524 2.275757 43.17430 
1 1 1  -10   11    2 o  526.135   13.108  3176.62  158.104  3176.10  224.655  3177.14  222.544  525.448   18.680  525.552   18.500 -0.1039429 26.29082 
1 1 1  -10   11    3 o  801.630   18.833  7384.27  346.100  7422.99  490.635  7345.92  488.291  802.273   26.714  798.091   26.726 4.182373 37.78829 
1 1 1  -10   11    4 o  425.473   11.240  2078.41  109.534  1879.57  155.700  2273.24  154.121  404.161   16.842  444.694   15.140 -40.53281 22.64678 
1 1 1  -10   11    5 o  554.715   13.697  3532.51  174.180  3726.28  247.092  3341.13  245.569  569.008   18.969  538.649   19.921 30.35858 27.50797 
1 1 1  -10   11    6 o  464.172   11.940  2474.48  126.943  2698.62  180.316  2254.22  178.743  484.358   16.262  442.486   17.657 41.87225 24.00455 
1 1 1  -10   11    7 o  917.020   21.390  9684.74  449.673  9662.02  636.951  9707.33  634.920  913.229   30.467  915.424   30.297 -2.195313 42.96694 
1 1 1  -10   11    8 o  331.754   9.5793  1263.99   72.777  1363.78  103.839  1167.64  102.030  344.323   13.179  318.486   14.009 25.83725 19.23399 
1 1 1  -10   11    9 o  380.286   10.463  1661.51   91.131  1690.52  129.634  1633.17  128.136  383.151   14.787  376.576   14.872 6.574402 20.97196 
1 1 1  -10   11   10 o   87.087   6.9128   87.550   13.688   89.594   19.666   85.630   19.063   87.777   9.9486   85.798   9.8715 1.979134 14.01506 
1 1 1  -10   11   11 o  351.112   10.030  1417.10   80.647  1335.16  114.561  1497.61  113.549  340.231   14.723  360.508   13.765 -20.27719 20.15522 
1 1 1  -10   11   12 o  1083.33   25.253 13656.08  627.149 14469.62  887.244 12843.71  886.601  1107.03   35.005  1040.94   37.214 66.08899 51.09004 
1 1 1  -10   11   13 o  325.416   9.6368  1217.95   71.811  1303.45  101.748  1133.09  101.367  336.158   13.229  313.238   14.153 22.91995 19.37302 
1 1 1  -10   11   14 o  205.801   7.8783  487.123   37.100  521.606   52.637  453.079   52.300  212.660   10.833  198.069   11.569 14.59084 15.84859 
1 1 1  -10   11   15 o  394.385   10.888  1791.63   98.347  1870.93  139.099  1712.36  139.067  402.118   15.116  384.505   15.811 17.61359 21.87419 
1 1 1  -10   11   16 o  202.592   7.8909  472.303   36.578  509.790   51.853  435.174   51.605  210.140   10.800  193.989   11.658 16.15086 15.89185 
1 1 1  -10   11   17 o  417.370   11.350  2009.44  108.493  1964.70  153.463  2054.16  153.401  411.306   16.308  420.702   15.935 -9.396606 22.80049 
1 1 1  -10   11   18 o   35.909   9.2048   15.407   7.6119   23.623   11.294   8.5690   10.304   44.398   11.121   30.564   11.221 13.83391 15.79816 
1 1 1  -10   11   19 o  260.872   12.362  788.476   73.720  788.476   73.720   0.0000   0.0000  260.872   12.362  ?   ?  0.000000 12.36219 
1 1 1  -10   11   20 o  109.954   5.5856  139.201   14.033  129.505   25.882  143.238   16.701  105.363   10.871  111.448   6.5660 -6.084373 12.70023 
1 1 1  -10   11   21 o  293.508   8.7675  993.415   58.926   0.0000   0.0000  993.415   58.926  ?   ?   293.508   8.7675 0.000000 8.767489 
1 1 1  -10   11   22 o  280.028   8.6966  904.588   55.760   0.0000   0.0000  904.588   55.760  ?   ?   280.028   8.6966 0.000000 8.696551 
1 1 1  -10   11   23 o  130.911   6.7540  197.674   20.201   0.0000   0.0000  197.674   20.201  ?   ?   130.911   6.7540 0.000000 6.754048 
1 1 1  -10   11   24 o  489.010   12.494  2781.58  139.944   0.0000   0.0000  2781.58  139.944  ?   ?   489.010   12.494 0.000000 12.49375 
1 1 1  -10   11   25 o  290.577   8.8506  976.355   58.888   0.0000   0.0000  976.355   58.888  ?   ?   290.577   8.8506 0.000000 8.850622 
1 1 1  -10   11   26 o  158.265   11.594  293.250   41.771   0.0000   0.0000  293.250   41.771  ?   ?   158.265   11.594 0.000000 11.59358 
1 1 1  -10   11   27 o  153.587   11.634  277.254   40.656   0.0000   0.0000  277.254   40.656  ?   ?   153.587   11.634 0.000000 11.63360 
1 1 1  -10   11   28 o  141.509   11.685  236.749   37.569   0.0000   0.0000  236.749   37.569  ?   ?   141.509   11.685 0.000000 11.68507 
1 1 1  -10   11   30 o  277.542   8.9152  902.785   56.650   0.0000   0.0000  902.785   56.650  ?   ?   277.542   8.9152 0.000000 8.915232 
1 1 1  -10   11   31 o  108.643   8.5427  139.249   21.105   0.0000   0.0000  139.249   21.105  ?   ?   108.643   8.5427 0.000000 8.542733 
1 1 1  -10   11   32 o  120.686   7.0325  170.580   19.372   0.0000   0.0000  170.580   19.372  ?   ?   120.686   7.0325 0.000000 7.032497 
1 1 1  -10   11   33 o  137.117   7.1229  220.876   22.313   0.0000   0.0000  220.876   22.313  ?   ?   137.117   7.1229 0.000000 7.122946 
1 1 1  -10   11   34 o   20.587   8.3054   2.4623   6.0411   0.0000   0.0000   2.4623   6.0411  ?   ?    20.587   8.3054 0.000000 8.305403 
1 1 1  -10   11   35 o   59.416   9.1328   43.167   12.042   0.0000   0.0000   43.167   12.042  ?   ?    59.416   9.1328 0.000000 9.132791 
1 1 1  -10   12    1 o  772.649   18.163  6858.67  321.706  6947.96  455.867  6770.08  454.061  776.352   25.649  766.299   25.885 10.05292 36.44036 
1 1 1  -10   12    2 o  1015.37   23.498 11865.36  546.959 11373.34  774.650 12354.51  772.389  991.288   34.139  1033.64   32.637 -42.34705 47.23016 
1 1 1  -10   12    3 o  641.332   15.458  4723.41  227.269  4769.76  322.681  4677.77  320.148  643.492   21.906  637.243   21.948 6.248535 31.00951 
1 1 1  -10   12    4 o  769.364   18.200  6804.08  320.997  6626.44  455.201  6979.80  452.726  757.647   26.248  777.776   25.425 -20.12964 36.54303 
1 1 1  -10   12    5 o  666.349   15.964  5101.73  243.864  5393.27  345.911  4813.65  343.850  684.021   22.088  645.979   23.257 38.04175 32.07497 
1 1 1  -10   12    6 o  651.459   15.688  4877.30  234.283  5076.75  332.253  4680.06  330.409  663.474   21.875  636.850   22.668 26.62354 31.50118 
1 1 1  -10   12    7 o  585.463   14.392  3938.87  193.159  3914.37  274.183  3963.00  272.164  582.514   20.564  586.177   20.284 -3.662598 28.88499 
1 1 1  -10   12    8 o  496.765   12.664  2837.02  144.098  2830.00  204.913  2843.89  202.677  495.388   18.074  496.644   17.831 -1.256470 25.38893 
1 1 1  -10   12    9 o  503.495   12.827  2915.85  147.936  2842.48  210.258  2987.78  208.183  496.183   18.517  508.849   17.874 -12.66525 25.73671 
1 1 1  -10   12   10 o  319.743   9.4405  1174.96   69.123  1117.26   98.650  1230.61   96.882  311.303   13.858  326.857   12.955 -15.55457 18.97071 
1 1 1  -10   12   11 o  734.573   17.599  6229.53  296.361  6192.03  420.205  6266.64  418.040  729.222   25.174  733.737   24.889 -4.514404 35.40051 
1 1 1  -10   12   12 o  464.470   12.124  2484.16  128.986  2412.91  183.279  2554.07  181.561  456.612   17.542  469.962   16.880 -13.35010 24.34427 
1 1 1  -10   12   13 o  180.554   7.5378  374.955   31.131  403.126   44.586  348.155   43.487  186.940   10.445  173.622   10.982 13.31758 15.15631 
1 1 1  -10   12   14 o  173.923   7.5087  348.031   29.867  355.965   42.667  340.409   41.823  175.567   10.651  171.671   10.680 3.896805 15.08351 
1 1 1  -10   12   15 o  228.844   8.2029  602.564   42.964  577.950   61.053  626.710   60.471  223.633   11.952  232.991   11.356 -9.357620 16.48672 
1 1 1  -10   12   16 o   92.221   7.0557   98.253   14.803  100.957   21.145   95.654   20.731   93.118   10.065   90.597   10.156 2.520874 14.29910 
1 1 1  -10   12   17 o  171.222   7.5787  337.615   29.674  341.608   42.185  333.705   41.749  171.829   10.763  169.820   10.780 2.009430 15.23323 
1 1 1  -10   12   18 o  162.367   10.842  305.400   40.126  305.400   40.126   0.0000   0.0000  162.367   10.842  ?   ?  0.000000 10.84227 
1 1 1  -10   12   19 o  176.036   7.6938  357.114   30.973  396.180   43.930  318.497   43.677  185.036   10.398  165.644   11.575 19.39261 15.55961 
1 1 1  -10   12   20 o  112.397   10.257  146.971   26.139   0.0000   0.0000  146.971   26.139  ?   ?   112.397   10.257 0.000000 10.25749 
1 1 1  -10   12   21 o  252.683   11.207  739.630   64.758   0.0000   0.0000  739.630   64.758  ?   ?   252.683   11.207 0.000000 11.20735 
1 1 1  -10   12   22 o  395.311   10.536  1807.57   95.392   0.0000   0.0000  1807.57   95.392  ?   ?   395.311   10.536 0.000000 10.53568 
1 1 1  -10   12   23 o  302.573   13.607  1067.93   94.142   0.0000   0.0000  1067.93   94.142  ?   ?   302.573   13.607 0.000000 13.60709 
1 1 1  -10   12   24 o  203.779   7.6768  479.286   35.798   0.0000   0.0000  479.286   35.798  ?   ?   203.779   7.6768 0.000000 7.676785 
1 1 1  -10   12   25 o  109.554   6.7591  138.784   16.893   0.0000   0.0000  138.784   16.893  ?   ?   109.554   6.7591 0.000000 6.759148 
1 1 1  -10   12   26 o  112.336   6.7555  146.033   17.317   0.0000   0.0000  146.033   17.317  ?   ?   112.336   6.7555 0.000000 6.755455 
1 1 1  -10   12   27 o  160.071   7.1781  296.736   26.273   0.0000   0.0000  296.736   26.273  ?   ?   160.071   7.1781 0.000000 7.178136 
1 1 1  -10   12   28 o  121.099   11.775  174.284   32.276   0.0000   0.0000  174.284   32.276  ?   ?   121.099   11.775 0.000000 11.77484 
1 1 1  -10   12   29 o  302.819   14.454  1106.21  100.050   0.0000   0.0000  1106.21  100.050  ?   ?   302.819   14.454 0.000000 14.45402 
1 1 1  -10   12   30 o  171.593   12.188  353.529   47.632   0.0000   0.0000  353.529   47.632  ?   ?   171.593   12.188 0.000000 12.18822 
1 1 1  -10   12   31 f  147.071   12.075  261.646   40.354   0.0000   0.0000  261.646   40.354  ?   ?   147.071   12.075 0.000000 12.07517 
1 1 1  -10   12   32 o   62.272   7.3287   45.984   10.262   0.0000   0.0000   45.984   10.262  ?   ?    62.272   7.3287 0.000000 7.328657 
1 1 1  -10   12   33 o  108.785   7.0117  139.278   17.393   0.0000   0.0000  139.278   17.393  ?   ?   108.785   7.0117 0.000000 7.011669 
1 1 1  -10   12   34 o   34.479   8.8403   14.711   7.0199   0.0000   0.0000   14.711   7.0199  ?   ?    34.479   8.8403 0.000000 8.840283 
1 1 1  -10   12   35 o   74.773   7.1355   66.485   12.083   0.0000   0.0000   66.485   12.083  ?   ?    74.773   7.1355 0.000000 7.135534 
1 1 1  -10   13    1 o   83.792   6.3702   80.968   12.145   94.513   17.576   68.592   16.800   90.373   8.5869   76.711   9.7750 13.66222 13.01102 
1 1 1  -10   13    2 o  898.581   20.912  9289.22  430.768  9177.20  610.363  9400.38  608.040  890.946   29.926  901.848   29.450 -10.90155 41.98666 
1 1 1  -10   13    3 o  801.911   18.809  7394.63  345.764  7559.86  490.352  7231.24  487.628  809.126   26.471  791.225   26.923 17.90106 37.75690 
1 1 1  -10   13    4 o   84.532   6.5815   82.437   12.654  106.518   18.744   62.272   17.152   95.980   8.6101   72.914   10.569 23.06620 13.63230 
1 1 1  -10   13    5 o  959.694   22.230 10614.97  489.069 10989.96  693.004 10242.90  690.299  973.474   31.094  939.410   32.101 34.06378 44.69108 
1 1 1  -10   13    6 o  937.859   21.784 10143.14  468.356 10501.91  663.541  9786.93  661.175  951.091   30.472  917.721   31.474 33.37000 43.80840 
1 1 1  -10   13    7 o  691.089   16.533  5496.78  261.931  5708.28  371.548  5287.81  369.316  702.529   23.102  675.925   23.872 26.60382 33.21958 
1 1 1  -10   13    8 o  200.281   7.5707  460.892   34.697  508.198   50.053  417.131   48.142  210.107   10.424  190.242   11.087 19.86510 15.21774 
1 1 1  -10   13    9 o  656.114   15.909  4959.51  239.293  4922.09  339.783  4996.33  337.058  651.513   22.785  656.532   22.428 -5.018066 31.97126 
1 1 1  -10   13   10 o  337.514   9.7186  1309.66   75.118  1352.87  107.304  1268.12  105.192  342.542   13.692  331.596   13.869 10.94601 19.48906 
1 1 1  -10   13   11 o  481.505   12.421  2670.05  136.991  2673.16  194.898  2667.01  192.591  480.619   17.719  480.115   17.528 0.5043030 24.92376 
1 1 1  -10   13   12 o  470.627   12.257  2551.79  132.124  2468.75  188.090  2632.69  185.637  461.590   17.808  476.915   17.007 -15.32501 24.62453 
1 1 1  -10   13   13 o  222.460   7.9999  569.188   40.731  609.271   58.506  531.489   56.740  229.811   11.139  214.546   11.579 15.26482 16.06687 
1 1 1  -10   13   14 o  206.380   11.320  491.958   53.352  491.958   53.352   0.0000   0.0000  206.380   11.320  ?   ?  0.000000 11.32012 
1 1 1  -10   13   15 o  367.268   10.402  1554.10   87.489  1480.48  124.658  1625.57  122.819  357.394   15.250  374.767   14.322 -17.37332 20.92098 
1 1 1  -10   13   16 o   65.768   7.3713   50.322   10.923   54.347   15.878   46.706   15.049   67.896   10.543   62.783   10.848 5.112556 15.12757 
1 1 1  -10   13   17 o  379.827   15.276  1676.03  132.743  1676.03  132.743   0.0000   0.0000  379.827   15.276  ?   ?  0.000000 15.27611 
1 1 1  -10   13   18 o  178.698   7.6960  367.934   31.453  331.493   44.811  403.323   44.159  169.018   11.636  186.731   10.356 -17.71228 15.57735 
1 1 1  -10   13   19 o  179.329   10.959  372.710   44.836   0.0000   0.0000  372.710   44.836  ?   ?   179.329   10.959 0.000000 10.95861 
1 1 1  -10   13   20 o  114.603   7.3060  151.689   19.094  161.921   27.336  141.940   26.683  118.013   10.204  110.356   10.681 7.657005 14.77188 
1 1 1  -10   13   21 o  220.673   7.6360  561.197   38.571   0.0000   0.0000  561.197   38.571  ?   ?   220.673   7.6360 0.000000 7.636019 
1 1 1  -10   13   22 o   12.834   5.6367  -0.8643   3.1928   0.0000   0.0000  -0.8643   3.1928  ?   ?    12.834   5.6367 0.000000 5.636747 
1 1 1  -10   13   23 o  333.131   9.5989  1283.60   73.229   0.0000   0.0000  1283.60   73.229  ?   ?   333.131   9.5989 0.000000 9.598911 
1 1 1  -10   13   24 o   69.340   7.0799   55.958   11.096   0.0000   0.0000   55.958   11.096  ?   ?    69.340   7.0799 0.000000 7.079928 
1 1 1  -10   13   25 o  151.804   6.9727  266.233   24.200   0.0000   0.0000  266.233   24.200  ?   ?   151.804   6.9727 0.000000 6.972682 
1 1 1  -10   13   26 f  152.288   8.9835  269.860   31.223   0.0000   0.0000  269.860   31.223  ?   ?   152.288   8.9835 0.000000 8.983527 
1 1 1  -10   13   27 o  149.450   6.9094  258.757   23.608   0.0000   0.0000  258.757   23.608  ?   ?   149.450   6.9094 0.000000 6.909386 
1 1 1  -10   13   28 o  238.336   8.1370  661.331   44.393   0.0000   0.0000  661.331   44.393  ?   ?   238.336   8.1370 0.000000 8.136977 
1 1 1  -10   13   29 o   91.984   6.5694   98.564   13.762   0.0000   0.0000   98.564   13.762  ?   ?    91.984   6.5694 0.000000 6.569411 
1 1 1  -10   13   30 o  130.180   6.8484  197.595   20.366   0.0000   0.0000  197.595   20.366  ?   ?   130.180   6.8484 0.000000 6.848381 
1 1 1  -10   13   31 o   20.202   9.3747  -8.4268   10.391   0.0000   0.0000  -8.4268   10.391  ?   ?    20.202   9.3747 0.000000 9.374725 
1 1 1  -10   13   32 o  123.884   12.212  188.447   34.231   0.0000   0.0000  188.447   34.231  ?   ?   123.884   12.212 0.000000 12.21183 
1 1 1  -10   13   33 o   52.331   14.616   35.788   18.205   0.0000   0.0000   35.788   18.205  ?   ?    52.331   14.616 0.000000 14.61610 
1 1 1  -10   13   34 o   45.158   14.336   26.131   16.668   0.0000   0.0000   26.131   16.668  ?   ?    45.158   14.336 0.000000 14.33593 
1 1 1  -10   14    1 f  779.633   18.374  6988.55  328.384  6698.13  465.770  7275.59  463.053  761.499   26.722  793.958   25.474 -32.45898 36.91901 
1 1 1  -10   14    2 o  349.555   9.6642  1402.90   77.369  1466.68  110.679  1341.96  108.195  357.137   13.543  341.565   13.846 15.57138 19.36849 
1 1 1  -10   14    3 o  214.098   7.5629  526.380   37.061  524.373   53.549  528.225   51.344  213.469   10.979  214.290   10.484 -0.8215637 15.18067 
1 1 1  -10   14    4 o  919.909   21.348  9752.63  450.197 10081.77  638.322  9426.86  635.038  932.412   29.902  901.275   30.781 31.13654 42.91353 
1 1 1  -10   14    5 o  702.593   16.765  5679.89  270.028  5737.19  383.491  5623.55  380.284  704.375   23.784  697.346   23.823 7.028809 33.66301 
1 1 1  -10   14    6 o  295.700   8.8839  1004.38   60.154  1037.29   86.341  973.351   83.853  300.192   12.574  290.773   12.610 9.418549 17.80769 
1 1 1  -10   14    7 o  489.331   12.447  2754.00  139.508  2823.62  198.551  2686.10  196.060  494.654   17.537  482.401   17.759 12.25311 24.95877 
1 1 1  -10   14    8 o  445.828   11.616  2286.14  118.616  2385.39  169.071  2189.93  166.457  454.669   16.247  435.535   16.703 19.13345 23.30113 
1 1 1  -10   14    9 o  248.997   8.2537  712.563   47.048  738.205   67.856  688.824   65.290  253.103   11.727  244.477   11.683 8.625717 16.55353 
1 1 1  -10   14   10 o  243.436   8.2254  681.248   45.837  669.604   66.045  692.068   63.666  240.946   11.995  245.041   11.365 -4.095001 16.52354 
1 1 1  -10   14   11 o  249.035   8.3288  713.117   47.482  685.480   68.271  739.009   66.081  243.703   12.260  253.175   11.415 -9.472183 16.75113 
1 1 1  -10   14   12 o  399.979   10.895  1842.30   99.807  1849.04  142.511  1835.81  139.824  399.746   15.581  398.369   15.339 1.376953 21.86482 
1 1 1  -10   14   13 o  218.262   7.9620  548.018   39.771  535.583   57.319  559.562   55.229  215.322   11.656  220.198   10.976 -4.875946 16.00984 
1 1 1  -10   14   14 o  263.713   8.6380  800.351   52.151  796.081   74.883  804.373   72.671  262.435   12.483  263.877   12.045 -1.441895 17.34645 
1 1 1  -10   14   15 o  304.971   9.3421  1071.22   65.236  1003.07   93.444  1136.01   91.116  294.239   13.893  313.435   12.707 -19.19678 18.82745 
1 1 1  -10   14   16 o  181.157   11.051  379.835   45.676  379.835   45.676   0.0000   0.0000  181.157   11.051  ?   ?  0.000000 11.05103 
1 1 1  -10   14   17 o  274.914   8.9188  871.014   56.134  807.617   80.411  931.278   78.399  263.816   13.339  283.642   12.085 -19.82632 17.99915 
1 1 1  -10   14   18 o  218.246   11.392  551.695   56.797   0.0000   0.0000  551.695   56.797  ?   ?   218.246   11.392 0.000000 11.39157 
1 1 1  -10   14   19 f  195.328   7.9172  439.818   35.378  492.844   50.941  390.414   49.171  206.296   10.809  183.364   11.759 22.93221 15.97261 
1 1 1  -10   14   20 o  115.948   7.3429  155.287   19.417  167.550   28.147  144.150   26.822  120.025   10.330  111.209   10.651 8.815933 14.83745 
1 1 1  -10   14   21 o  190.508   6.1851  417.659   26.976  438.526   49.035  408.602   32.305  194.385   11.049  188.253   7.5005 6.131668 13.35456 
1 1 1  -10   14   22 o  358.556   10.035  1487.53   82.405   0.0000   0.0000  1487.53   82.405  ?   ?   358.556   10.035 0.000000 10.03523 
1 1 1  -10   14   23 o  149.749   7.0075  258.787   23.989   0.0000   0.0000  258.787   23.989  ?   ?   149.749   7.0075 0.000000 7.007478 
1 1 1  -10   14   24 o  147.139   6.9753  250.056   23.461   0.0000   0.0000  250.056   23.461  ?   ?   147.139   6.9753 0.000000 6.975330 
1 1 1  -10   14   25 o   83.120   6.7912   80.200   12.828   0.0000   0.0000   80.200   12.828  ?   ?    83.120   6.7912 0.000000 6.791194 
1 1 1  -10   14   26 f  135.884   8.7313  215.124   27.055   0.0000   0.0000  215.124   27.055  ?   ?   135.884   8.7313 0.000000 8.731318 
1 1 1  -10   14   27 o  165.816   7.1267  318.948   27.027   0.0000   0.0000  318.948   27.027  ?   ?   165.816   7.1267 0.000000 7.126707 
1 1 1  -10   14   28 o   45.357   7.4798   24.499   7.5065   0.0000   0.0000   24.499   7.5065  ?   ?    45.357   7.4798 0.000000 7.479769 
1 1 1  -10   14   29 o   47.455   7.6308   26.864   8.0199   0.0000   0.0000   26.864   8.0199  ?   ?    47.455   7.6308 0.000000 7.630783 
1 1 1  -10   14   30 o   97.254   6.6462  110.485   14.729   0.0000   0.0000  110.485   14.729  ?   ?    97.254   6.6462 0.000000 6.646183 
1 1 1  -10   14   31 o  173.136   7.3080  351.310   28.940   0.0000   0.0000  351.310   28.940  ?   ?   173.136   7.3080 0.000000 7.307963 
1 1 1  -10   14   32 o   33.477   8.2293   13.745   6.2701   0.0000   0.0000   13.745   6.2701  ?   ?    33.477   8.2293 0.000000 8.229254 
1 1 1  -10   14   33 o   25.853   8.3643   7.7584   5.6545   0.0000   0.0000   7.7584   5.6545  ?   ?    25.853   8.3643 0.000000 8.364289 
1 1 1  -10   15    1 o  362.903   9.8407  1512.26   81.793  1581.91  117.168  1446.05  114.234  370.858   13.806  354.527   14.084 16.33087 19.72167 
1 1 1  -10   15    2 o  519.971   12.970  3105.23  154.598  2948.39  220.101  3257.97  217.198  505.736   19.018  531.837   17.840 -26.10028 26.07611 
1 1 1  -10   15    3 o  322.417   9.2434  1193.85   68.250  1138.40   97.830  1246.42   95.261  314.471   13.603  329.171   12.647 -14.70032 18.57385 
1 1 1  -10   15    4 o  218.683   7.6305  549.291   38.195  547.226   55.355  551.167   52.768  218.017   11.112  218.850   10.549 -0.8331757 15.32198 
1 1 1  -10   15    5 o  606.696   14.813  4234.61  206.024  4130.17  293.273  4336.38  289.487  597.588   21.443  612.541   20.645 -14.95337 29.76576 
1 1 1  -10   15    6 o  624.859   15.124  4494.85  216.652  4669.26  308.166  4324.41  304.648  635.201   21.193  611.103   21.781 24.09796 30.38976 
1 1 1  -10   15    7 o  243.925   8.0678  683.689   45.052  743.705   65.008  628.228   62.493  254.138   11.186  233.479   11.713 20.65878 16.19614 
1 1 1  -10   15    8 o  689.136   16.480  5479.03  260.351  5826.55  369.758  5137.33  366.646  708.206   22.805  664.431   24.111 43.77472 33.18744 
1 1 1  -10   15    9 o  311.501   9.2579  1115.75   66.037  1077.21   94.857  1151.99   91.990  305.508   13.578  316.084   12.721 -10.57535 18.60620 
1 1 1  -10   15   10 o  231.400   8.0046  615.659   42.398  684.107   61.475  553.565   58.552  243.613   11.036  219.005   11.705 24.60818 16.08748 
1 1 1  -10   15   11 o  166.456   7.2643  318.747   27.653  312.511   40.343  324.275   37.979  164.457   10.760  167.635   9.9272 -3.177414 14.63989 
1 1 1  -10   15   12 o  125.883   6.9313  182.499   19.925  179.090   29.150  185.488   27.298  124.336   10.320  126.656   9.4704 -2.319603 14.00648 
1 1 1  -10   15   13 o   77.922   6.8905   70.269   12.182   73.284   18.105   67.776   16.467   79.150   10.216   76.155   9.6485 2.994766 14.05228 
1 1 1  -10   15   14 o  430.867   11.551  2141.90  113.994  2058.52  162.765  2222.17  159.701  420.822   16.906  437.588   15.947 -16.76587 23.24051 
1 1 1  -10   15   15 o   87.065   10.595   88.631   20.712   88.631   20.712   0.0000   0.0000   87.065   10.595  ?   ?  0.000000 10.59507 
1 1 1  -10   15   16 o  195.716   7.7648  441.183   34.769  456.733   50.442  427.107   47.991  198.645   11.121  192.104   10.943 6.540527 15.60206 
1 1 1  -10   15   17 o  162.837   10.351  307.064   38.440   0.0000   0.0000  307.064   38.440  ?   ?   162.837   10.351 0.000000 10.35099 
1 1 1  -10   15   18 o  366.815   10.457  1554.27   87.840  1568.29  125.829  1540.94  122.679  366.983   14.988  363.858   14.738 3.124878 21.02036 
1 1 1  -10   15   19 o  181.004   7.7387  377.736   32.037  380.176   46.500  375.531   44.202  181.002   11.262  179.984   10.762 1.017532 15.57760 
1 1 1  -10   15   20 o   56.422   12.426   38.322   15.638   38.322   15.638   0.0000   0.0000   56.422   12.426  ?   ?  0.000000 12.42647 
1 1 1  -10   15   21 o   88.994   7.4592   91.826   15.078   67.956   21.933  113.214   20.762   75.413   13.166   98.607   9.2942 -23.19373 16.11565 
1 1 1  -10   15   22 o  148.442   7.0483  254.271   23.916   0.0000   0.0000  254.271   23.916  ?   ?   148.442   7.0483 0.000000 7.048278 
1 1 1  -10   15   23 o  144.977   6.9275  242.674   22.957   0.0000   0.0000  242.674   22.957  ?   ?   144.977   6.9275 0.000000 6.927547 
1 1 1  -10   15   24 o   86.646   6.8672   87.085   13.529   0.0000   0.0000   87.085   13.529  ?   ?    86.646   6.8672 0.000000 6.867167 
1 1 1  -10   15   25 o  166.477   7.1110  320.649   27.076   0.0000   0.0000  320.649   27.076  ?   ?   166.477   7.1110 0.000000 7.110977 
1 1 1  -10   15   26 o   73.644   6.9209   63.249   11.547   0.0000   0.0000   63.249   11.547  ?   ?    73.644   6.9209 0.000000 6.920907 
1 1 1  -10   15   27 o  100.725   6.6518  117.921   15.274   0.0000   0.0000  117.921   15.274  ?   ?   100.725   6.6518 0.000000 6.651806 
1 1 1  -10   15   28 o  170.253   7.2048  337.349   28.056   0.0000   0.0000  337.349   28.056  ?   ?   170.253   7.2048 0.000000 7.204782 
1 1 1  -10   15   29 o  184.981   7.3550  399.329   31.127   0.0000   0.0000  399.329   31.127  ?   ?   184.981   7.3550 0.000000 7.354981 
1 1 1  -10   15   30 o  169.490   7.2094  335.932   27.948   0.0000   0.0000  335.932   27.948  ?   ?   169.490   7.2094 0.000000 7.209384 
1 1 1  -10   15   31 o   53.996   7.3708   34.753   8.8858   0.0000   0.0000   34.753   8.8858  ?   ?    53.996   7.3708 0.000000 7.370778 
1 1 1  -10   15   32 o   24.468   8.3576   6.5988   5.6286   0.0000   0.0000   6.5988   5.6286  ?   ?    24.468   8.3576 0.000000 8.357595 
1 1 1  -10   16    1 o  166.438   9.3511  318.898   35.536   0.0000   0.0000  318.898   35.536  ?   ?   166.438   9.3511 0.000000 9.351072 
1 1 1  -10   16    2 o  255.186   11.183  749.243   65.263   0.0000   0.0000  749.243   65.263  ?   ?   255.186   11.183 0.000000 11.18328 
1 1 1  -10   16    3 o  448.244   11.453  2309.52  117.596  2461.99  168.081  2163.32  164.587  462.222   15.886  433.134   16.607 29.08731 22.98135 
1 1 1  -10   16    4 o  722.407   17.055  6013.73  282.450  6368.75  401.440  5665.68  397.479  741.245   23.655  698.683   24.856 42.56226 34.31252 
1 1 1  -10   16    5 o  127.508   6.7381  187.049   19.626  146.594   28.924  221.568   26.718  112.371   11.385  138.677   8.4442 -26.30566 14.17459 
1 1 1  -10   16    6 o  407.050   10.885  1905.60  101.478  1830.35  145.557  1976.77  141.549  398.145   15.980  413.974   14.940 -15.82956 21.87605 
1 1 1  -10   16    7 o   77.023   6.6819   68.587   11.682   73.284   17.698   64.960   15.550   79.243   9.9619   74.629   9.2899 4.614037 13.62136 
1 1 1  -10   16    8 o   57.579   7.0170   38.614   9.0711   51.000   13.848   29.306   12.005   65.962   9.4256   49.525   10.873 16.43692 14.38951 
1 1 1  -10   16    9 o  306.882   9.1345  1083.17   64.190  1086.02   92.385  1080.51   89.254  306.723   13.169  306.010   12.751 0.7124939 18.33093 
1 1 1  -10   16   10 o  151.387   7.0534  263.697   24.411  271.817   35.965  256.760   33.241  153.382   10.288  149.113   9.7783 4.269318 14.19359 
1 1 1  -10   16   11 o  145.312   7.0051  243.024   23.267  289.006   34.208  203.438   31.739  158.251   9.4727  132.545   10.532 25.70598 14.16537 
1 1 1  -10   16   12 o  113.534   6.8381  148.553   17.715  182.279   26.260  120.386   23.998  125.564   9.1863  101.738   10.437 23.82626 13.90415 
1 1 1  -10   16   13 o  226.512   8.0230  590.490   41.595  621.137   60.404  562.852   57.363  231.854   11.400  220.684   11.377 11.16954 16.10542 
1 1 1  -10   16   14 o  128.243   10.405  190.727   30.328  190.727   30.328   0.0000   0.0000  128.243   10.405  ?   ?  0.000000 10.40545 
1 1 1  -10   16   15 o  111.720   7.0184  144.003   17.884  131.927   26.642  153.908   24.129  106.369   11.088  115.253   9.2089 -8.884003 14.41369 
1 1 1  -10   16   16 o   48.477   7.5979   27.672   8.1664   21.680   12.639   31.965   10.699   42.805   12.256   51.898   9.3364 -9.093399 15.40719 
1 1 1  -10   16   17 o   42.319   10.126   21.486   9.6922   0.0000   0.0000   21.486   9.6922  ?   ?    42.319   10.126 0.000000 10.12613 
1 1 1  -10   16   18 o   78.352   7.1686   71.192   12.734   96.099   19.234   51.756   16.990   90.825   9.3720   65.946   11.665 24.87964 14.96369 
1 1 1  -10   16   19 o  379.599   10.740  1666.72   93.371  1651.49  133.963  1681.10  130.209  375.992   15.576  379.615   14.992 -3.622528 21.61843 
1 1 1  -10   16   20 o   51.289   8.7930   31.180   9.9667   26.466   14.715   35.175   13.548   47.054   13.140   54.139   11.282 -7.084831 17.31894 
1 1 1  -10   16   21 o  160.593   7.6524  297.797   28.091  267.646   40.568  325.573   38.937  151.447   11.777  167.471   10.190 -16.02394 15.57381 
1 1 1  -10   16   22 f   67.928   7.2001   53.746   11.042   0.0000   0.0000   53.746   11.042  ?   ?    67.928   7.2001 0.000000 7.200064 
1 1 1  -10   16   23 o  160.585   6.9854  297.802   25.654   0.0000   0.0000  297.802   25.654  ?   ?   160.585   6.9854 0.000000 6.985388 
1 1 1  -10   16   24 o   50.104   7.5630   29.638   8.4166   0.0000   0.0000   29.638   8.4166  ?   ?    50.104   7.5630 0.000000 7.562996 
1 1 1  -10   16   25 o  128.759   6.6472  191.955   19.554   0.0000   0.0000  191.955   19.554  ?   ?   128.759   6.6472 0.000000 6.647183 
1 1 1  -10   16   26 o  124.383   6.6516  179.447   18.897   0.0000   0.0000  179.447   18.897  ?   ?   124.383   6.6516 0.000000 6.651568 
1 1 1  -10   16   27 o  223.575   7.8091  582.126   39.963   0.0000   0.0000  582.126   39.963  ?   ?   223.575   7.8091 0.000000 7.809081 
1 1 1  -10   16   28 o   93.910   6.4585  102.752   13.819   0.0000   0.0000  102.752   13.819  ?   ?    93.910   6.4585 0.000000 6.458487 
1 1 1  -10   16   29 o  200.365   7.5100  469.356   34.434   0.0000   0.0000  469.356   34.434  ?   ?   200.365   7.5100 0.000000 7.509955 
1 1 1  -10   16   30 o   62.323   7.2023   45.977   10.101   0.0000   0.0000   45.977   10.101  ?   ?    62.323   7.2023 0.000000 7.202256 
1 1 1  -10   16   31 o   74.519   6.8852   65.507   11.629   0.0000   0.0000   65.507   11.629  ?   ?    74.519   6.8852 0.000000 6.885157 
1 1 1  -10   17    1 o  316.236   12.536  1151.16   90.697   0.0000   0.0000  1151.16   90.697  ?   ?   316.236   12.536 0.000000 12.53557 
1 1 1  -10   17    2 o  539.010   18.742  3355.85  231.231   0.0000   0.0000  3355.85  231.231  ?   ?   539.010   18.742 0.000000 18.74180 
1 1 1  -10   17    3 o  808.953   27.027  7620.11  500.509   0.0000   0.0000  7620.11  500.509  ?   ?   808.953   27.027 0.000000 27.02714 
1 1 1  -10   17    4 o  226.351   7.6477  588.694   39.627  596.084   57.599  582.053   54.602  227.468   11.079  224.815   10.625 2.653534 15.35021 
1 1 1  -10   17    5 o  210.331   7.5343  508.424   36.270  457.314   52.950  553.601   49.782  199.079   11.653  219.283   9.9289 -20.20406 15.30945 
1 1 1  -10   17    6 o   80.170   6.5720   74.248   11.972   88.672   18.054   62.926   15.996   87.384   9.1479   73.363   9.7523 14.02133 13.37127 
1 1 1  -10   17    7 o  220.613   7.7163  559.509   38.965  566.855   56.952  553.045   53.426  221.697   11.243  219.040   10.672 2.656708 15.50108 
1 1 1  -10   17    8 o  386.598   10.470  1720.29   92.703  1750.14  133.154  1692.20  129.143  389.103   14.955  382.643   14.750 6.460266 21.00539 
1 1 1  -10   17    9 o  425.668   11.250  2087.32  109.680  2079.31  157.146  2094.93  153.154  423.712   16.208  425.430   15.731 -1.717438 22.58677 
1 1 1  -10   17   10 o  170.119   7.2375  332.962   28.161  291.021   41.280  369.474   38.516  158.554   11.434  179.001   9.4192 -20.44698 14.81387 
1 1 1  -10   17   11 o  221.892   7.8533  566.447   39.885  633.979   58.330  507.146   54.660  234.379   10.886  209.494   11.425 24.88510 15.78059 
1 1 1  -10   17   12 o  270.469   8.6222  842.099   53.393  873.204   77.460  813.942   73.698  274.818   12.326  265.343   12.148 9.475098 17.30646 
1 1 1  -10   17   13 o  175.386   10.888  355.957   43.561  355.957   43.561   0.0000   0.0000  175.386   10.888  ?   ?  0.000000 10.88792 
1 1 1  -10   17   14 o  388.239   10.664  1739.48   94.826  1867.90  136.404  1619.37  131.917  401.059   14.862  373.189   15.453 27.87000 21.43985 
1 1 1  -10   17   15 o  146.804   7.1856  248.352   24.109  261.084   35.669  237.643   32.713  150.097   10.431  143.229   10.026 6.868164 14.46837 
1 1 1  -10   17   16 o  156.697   7.3098  282.984   26.186  334.486   38.779  239.819   35.502  170.013   9.9939  143.722   10.856 26.29076 14.75549 
1 1 1  -10   17   17 o  217.181   8.0837  543.713   40.176  518.557   58.742  565.823   55.072  211.329   12.177  221.055   10.901 -9.726181 16.34350 
1 1 1  -10   17   18 o  285.083   9.0931  937.966   59.351  934.727   86.046  940.906   81.973  283.499   13.277  284.642   12.594 -1.142609 18.29929 
1 1 1  -10   17   19 o  107.593   7.3047  133.845   17.910  101.167   26.467  161.449   24.326   92.514   12.824  117.965   9.0647 -25.45064 15.70434 
1 1 1  -10   17   20 o  219.614   8.2413  556.823   41.417  581.888   60.591  534.840   56.744  223.661   11.860  214.476   11.584 9.185028 16.57830 
1 1 1  -10   17   21 o  249.012   8.6843  716.642   49.498  756.661   72.160  681.077   68.025  254.804   12.391  241.737   12.316 13.06697 17.47013 
1 1 1  -10   17   22 o  216.171   6.5049  538.623   32.199  572.191   59.967  525.025   38.168  221.405   11.858  213.158   7.8241 8.247604 14.20664 
1 1 1  -10   17   23 o  113.822   10.239  151.699   26.432   0.0000   0.0000  151.699   26.432  ?   ?   113.822   10.239 0.000000 10.23932 
1 1 1  -10   17   24 o   79.453   6.5539   73.335   11.831   0.0000   0.0000   73.335   11.831  ?   ?    79.453   6.5539 0.000000 6.553931 
1 1 1  -10   17   25 o  117.087   6.5412  158.922   17.488   0.0000   0.0000  158.922   17.488  ?   ?   117.087   6.5412 0.000000 6.541183 
1 1 1  -10   17   26 o  109.823   6.4860  140.038   16.257   0.0000   0.0000  140.038   16.257  ?   ?   109.823   6.4860 0.000000 6.486008 
1 1 1  -10   17   27 o   46.378   7.1269   25.544   7.3352   0.0000   0.0000   25.544   7.3352  ?   ?    46.378   7.1269 0.000000 7.126862 
1 1 1  -10   17   28 o  121.144   6.5866  170.968   18.223   0.0000   0.0000  170.968   18.223  ?   ?   121.144   6.5866 0.000000 6.586612 
1 1 1  -10   17   29 o   34.403   8.1175   14.427   6.2980   0.0000   0.0000   14.427   6.2980  ?   ?    34.403   8.1175 0.000000 8.117476 
1 1 1  -10   17   30 o   69.490   6.7097   56.876   10.556   0.0000   0.0000   56.876   10.556  ?   ?    69.490   6.7097 0.000000 6.709717 
1 1 1  -10   17   31 o   54.842   7.0483   35.812   8.6568   0.0000   0.0000   35.812   8.6568  ?   ?    54.842   7.0483 0.000000 7.048325 
1 1 1  -10   18    1 o  458.170   11.696  2414.65  122.749  2354.01  175.730  2472.44  171.532  451.487   17.009  462.881   16.190 -11.39362 23.48235 
1 1 1  -10   18    2 o  497.829   17.525  2863.92  199.694   0.0000   0.0000  2863.92  199.694  ?   ?   497.829   17.525 0.000000 17.52517 
1 1 1  -10   18    3 o  162.013   9.2452  302.464   34.195   0.0000   0.0000  302.464   34.195  ?   ?   162.013   9.2452 0.000000 9.245161 
1 1 1  -10   18    4 o   39.175   9.4851   18.340   8.4263   0.0000   0.0000   18.340   8.4263  ?   ?    39.175   9.4851 0.000000 9.485102 
1 1 1  -10   18    5 o  621.907   21.327  4495.23  303.613   0.0000   0.0000  4495.23  303.613  ?   ?   621.907   21.327 0.000000 21.32746 
1 1 1  -10   18    6 f  584.754   14.242  3943.62  190.912  4119.60  272.729  3774.53  267.333  595.557   20.004  569.852   20.497 25.70447 28.64126 
1 1 1  -10   18    7 o  329.947   9.4127  1252.49   71.124  1275.58  103.086  1231.51   98.256  332.317   13.560  326.591   13.151 5.726105 18.88948 
1 1 1  -10   18    8 o  338.522   9.6395  1318.92   74.731  1265.82  108.074  1367.57  103.449  330.823   14.284  344.118   13.138 -13.29584 19.40699 
1 1 1  -10   18    9 o  160.298   7.0357  295.646   25.792  280.076   38.092  308.826   35.047  155.610   10.744  163.604   9.3840 -7.993851 14.26530 
1 1 1  -10   18   10 o  136.112   6.8453  213.296   21.291  194.345   31.601  229.048   28.811  129.469   10.744  140.847   8.9697 -11.37787 13.99603 
1 1 1  -10   18   11 o   64.439   6.8678   48.234   9.9892   50.165   15.227   46.775   13.235   65.175   10.552   63.068   9.4446 2.107685 14.16122 
1 1 1  -10   18   12 o  122.869   10.380  175.177   28.965  175.177   28.965   0.0000   0.0000  122.869   10.380  ?   ?  0.000000 10.38016 
1 1 1  -10   18   13 o  160.387   7.1891  296.263   26.366  315.287   39.196  280.542   35.631  165.048   10.412  155.707   10.036 9.341141 14.46144 
1 1 1  -10   18   14 o   77.088   6.9094   68.847   12.081   81.010   18.398   59.627   16.018   83.269   9.8272   71.221   10.093 12.04781 14.08712 
1 1 1  -10   18   15 o  440.781   16.484  2267.37  166.277   0.0000   0.0000  2267.37  166.277  ?   ?   440.781   16.484 0.000000 16.48448 
1 1 1  -10   18   16 o  123.670   7.0722  176.448   19.967  186.468   30.068  168.545   26.704  126.673   10.447  120.501   9.7502 6.172707 14.29018 
1 1 1  -10   18   17 o   82.876   7.0161   79.560   13.205   92.480   20.082   69.717   17.527   88.960   10.021   77.059   10.169 11.90113 14.27731 
1 1 1  -10   18   18 o  205.217   8.0228  485.824   37.670  440.343   55.280  525.254   51.471  194.465   12.466  212.902   10.579 -18.43686 16.34971 
1 1 1  -10   18   19 o  313.093   9.6771  1133.57   69.374  1012.06  100.687  1243.39   95.720  294.002   14.989  326.860   12.799 -32.85834 19.70978 
1 1 1  -10   18   20 o  358.202   10.338  1486.36   84.803  1638.54  123.221  1349.41  116.889  374.282   14.388  339.277   15.066 35.00540 20.83268 
1 1 1  -10   18   21 o  225.759   12.490  595.690   64.386  595.690   64.386   0.0000   0.0000  225.759   12.490  ?   ?  0.000000 12.48955 
1 1 1  -10   18   22 o   72.655   7.6598   61.610   12.566  125.049   21.654   29.398   15.430  103.503   9.2226   49.273   13.337 54.22983 16.21530 
1 1 1  -10   18   23 o   86.586   8.7581   87.780   17.145   0.0000   0.0000   87.780   17.145  ?   ?    86.586   8.7581 0.000000 8.758067 
1 1 1  -10   18   24 o  185.456   9.6998  402.053   41.095   0.0000   0.0000  402.053   41.095  ?   ?   185.456   9.6998 0.000000 9.699828 
1 1 1  -10   18   25 o   39.654   9.8662   19.113   8.9324   0.0000   0.0000   19.113   8.9324  ?   ?    39.654   9.8662 0.000000 9.866208 
1 1 1  -10   18   26 o  138.524   8.7480  225.062   27.638   0.0000   0.0000  225.062   27.638  ?   ?   138.524   8.7480 0.000000 8.748005 
1 1 1  -10   18   28 o  131.870   8.6695  205.195   26.063   0.0000   0.0000  205.195   26.063  ?   ?   131.870   8.6695 0.000000 8.669469 
1 1 1  -10   18   29 o  104.366   8.4522  129.112   20.049   0.0000   0.0000  129.112   20.049  ?   ?   104.366   8.4522 0.000000 8.452181 
1 1 1  -10   18   30 o   36.593   9.5322   16.553   8.0747   0.0000   0.0000   16.553   8.0747  ?   ?    36.593   9.5322 0.000000 9.532181 
1 1 1  -10   19    1 o  205.310   7.2023  484.390   33.846  514.701   49.774  458.319   46.161  211.372   10.303  199.447   10.129 11.92409 14.44830 
1 1 1  -10   19    2 o  319.284   9.0028  1171.97   65.830  1268.92   95.350  1083.67   90.997  331.783   12.559  306.511   12.980 25.27133 18.06101 
1 1 1  -10   19    3 o  371.141   9.9504  1584.47   84.584  1693.47  121.893  1483.24  117.469  383.069   13.903  358.394   14.326 24.67477 19.96383 
1 1 1  -10   19    4 o  408.377   15.024  1927.28  140.411   0.0000   0.0000  1927.28  140.411  ?   ?   408.377   15.024 0.000000 15.02388 
1 1 1  -10   19    5 o  395.734   14.705  1810.13  133.168   0.0000   0.0000  1810.13  133.168  ?   ?   395.734   14.705 0.000000 14.70461 
1 1 1  -10   19    6 o  157.953   9.2419  287.795   33.319   0.0000   0.0000  287.795   33.319  ?   ?   157.953   9.2419 0.000000 9.241880 
1 1 1  -10   19    7 o  174.630   7.1048  350.776   28.383  323.440   42.238  373.284   38.326  167.242   11.079  179.935   9.3232 -12.69252 14.48023 
1 1 1  -10   19    8 o  490.960   12.323  2781.09  138.583  3029.86  199.020  2546.94  193.086  510.959   17.014  468.067   18.028 42.89227 24.78933 
1 1 1  -10   19    9 o  221.354   11.434  566.220   57.824  566.220   57.824   0.0000   0.0000  221.354   11.434  ?   ?  0.000000 11.43401 
1 1 1  -10   19   10 o  181.979   7.2483  381.112   30.178  387.082   44.743  376.131   40.874  182.970   10.714  180.467   9.9180 2.502686 14.59996 
1 1 1  -10   19   11 o   74.395   10.687   65.083   17.704   65.083   17.704   0.0000   0.0000   74.395   10.687  ?   ?  0.000000 10.68724 
1 1 1  -10   19   12 o  292.177   8.9999  983.745   60.210  924.452   87.964  1036.01   82.588  282.246   13.635  299.218   12.065 -16.97159 18.20667 
1 1 1  -10   19   13 o   30.128   8.4606   10.732   6.0824   19.226   9.8873   5.5600   7.7151   40.111   10.596   25.674   9.6546 14.43680 14.33490 
1 1 1  -10   19   14 o  130.646   9.3900  197.711   27.935   0.0000   0.0000  197.711   27.935  ?   ?   130.646   9.3900 0.000000 9.389982 
1 1 1  -10   19   15 o   95.530   6.7976  105.447   14.789  144.296   22.689   76.748   19.501  111.555   8.9472   80.821   10.795 30.73395 14.02101 
1 1 1  -10   19   16 o  177.304   7.4572  362.372   30.243  397.803   45.220  333.699   40.679  185.253   10.694  169.652   10.511 15.60063 14.99453 
1 1 1  -10   19   17 o  158.054   7.4133  288.157   26.786  296.015   40.007  281.772   36.061  159.602   11.002  155.858   10.148 3.744064 14.96732 
1 1 1  -10   19   18 o  232.911   8.4557  626.336   45.073  493.435   66.359  740.169   61.414  205.289   14.188  252.703   10.625 -47.41394 17.72515 
1 1 1  -10   19   19 o  207.753   8.0946  498.402   38.478  496.942   57.484  499.587   51.793  206.486   12.198  207.374   10.933 -0.8871460 16.38083 
1 1 1  -10   19   20 o   79.057   14.554   75.395   25.405   75.395   25.405   0.0000   0.0000   79.057   14.554  ?   ?  0.000000 14.55417 
1 1 1  -10   19   21 o  117.267   11.929  161.897   31.623  161.897   31.623   0.0000   0.0000  117.267   11.929  ?   ?  0.000000 11.92914 
1 1 1  -10   19   22 o  227.268   12.604  607.362   65.409  607.362   65.409   0.0000   0.0000  227.268   12.604  ?   ?  0.000000 12.60393 
1 1 1  -10   19   23 o  131.773   9.0732  202.804   27.241   0.0000   0.0000  202.804   27.241  ?   ?   131.773   9.0732 0.000000 9.073163 
1 1 1  -10   19   24 o   89.002   8.4813   92.942   17.096   0.0000   0.0000   92.942   17.096  ?   ?    89.002   8.4813 0.000000 8.481298 
1 1 1  -10   19   25 o   74.895   8.5144   66.215   14.359   0.0000   0.0000   66.215   14.359  ?   ?    74.895   8.5144 0.000000 8.514370 
1 1 1  -10   19   26 o   53.165   8.6753   33.879   10.209   0.0000   0.0000   33.879   10.209  ?   ?    53.165   8.6753 0.000000 8.675282 
1 1 1  -10   19   28 o  107.783   6.4409  135.678   15.842   0.0000   0.0000  135.678   15.842  ?   ?   107.783   6.4409 0.000000 6.440936 
1 1 1  -10   19   29 o   44.282   6.9720   23.460   6.8438   0.0000   0.0000   23.460   6.8438  ?   ?    44.282   6.9720 0.000000 6.972011 
1 1 1  -10   20    1 o  329.098   9.1655  1245.50   69.081  1303.48   99.977  1192.54   95.563  336.125   12.999  321.482   12.994 14.64273 18.37968 
1 1 1  -10   20    2 o  158.917   6.6595  290.385   24.208  308.163   36.040  275.771   32.676  163.444   9.6617  154.626   9.2607 8.817261 13.38317 
1 1 1  -10   20    3 o  556.906   13.598  3576.78  173.601  3711.40  248.197  3447.84  242.907  565.271   19.181  544.693   19.485 20.57831 27.34147 
1 1 1  -10   20    4 o  274.843   8.3145  868.725   52.326  898.820   76.313  842.022   71.885  279.078   11.956  270.149   11.635 8.928772 16.68269 
1 1 1  -10   20    5 o  218.231   10.262  549.193   51.194   0.0000   0.0000  549.193   51.194  ?   ?   218.231   10.262 0.000000 10.26180 
1 1 1  -10   20    6 o  252.711   11.052  736.874   63.874   0.0000   0.0000  736.874   63.874  ?   ?   252.711   11.052 0.000000 11.05226 
1 1 1  -10   20    7 o   62.760   8.6323   46.130   12.091   0.0000   0.0000   46.130   12.091  ?   ?    62.760   8.6323 0.000000 8.632341 
1 1 1  -10   20    8 o   97.265   6.4112  109.105   14.216  124.509   21.788   97.687   18.759  103.616   9.2703   91.711   9.0398 11.90506 12.94817 
1 1 1  -10   20    9 o   83.965   6.4517   81.448   12.323   80.945   19.156   81.803   16.097   83.204   10.260   83.910   8.4845 -0.7062531 13.31353 
1 1 1  -10   20   10 o  132.045   10.260  202.135   30.815  202.135   30.815   0.0000   0.0000  132.045   10.260  ?   ?  0.000000 10.26026 
1 1 1  -10   20   11 o  430.181   11.286  2137.64  111.202  2229.75  160.528  2052.65  154.191  437.654   16.027  419.882   16.048 17.77139 22.68079 
1 1 1  -10   20   12 o   36.658   7.8408   16.048   6.3897   12.488   10.878   17.924   7.8951   34.198   11.620   38.681   9.0630 -4.483021 14.73648 
1 1 1  -10   20   13 o  109.017   8.9602  137.821   22.195   0.0000   0.0000  137.821   22.195  ?   ?   109.017   8.9602 0.000000 8.960174 
1 1 1  -10   20   14 o   87.732   6.7400   89.004   13.452  109.332   20.745   74.257   17.670   96.928   9.4564   79.633   9.8918 17.29449 13.68472 
1 1 1  -10   20   15 o  102.049   6.8484  120.296   15.928  118.647   24.446  121.513   20.998  100.774   10.747  102.274   9.0491 -1.500664 14.04971 
1 1 1  -10   20   16 f  208.328   7.9105  500.549   37.710  463.034   56.148  531.377   50.898  199.467   12.340  214.185   10.397 -14.71806 16.13584 
1 1 1  -10   20   17 o  125.362   7.2896  181.541   20.859  156.310   31.433  201.395   27.883  115.473   12.052  131.757   9.2909 -16.28392 15.21714 
1 1 1  -10   20   18 o  268.615   8.9199  833.861   54.851  739.657   80.953  913.819   74.581  251.414   14.102  280.422   11.627 -29.00861 18.27711 
1 1 1  -10   20   19 o  320.627   14.449  1206.05  105.929  1206.05  105.929   0.0000   0.0000  320.627   14.449  ?   ?  0.000000 14.44881 
1 1 1  -10   20   20 o  212.987   12.683  531.658   61.647  531.658   61.647   0.0000   0.0000  212.987   12.683  ?   ?  0.000000 12.68325 
1 1 1  -10   20   21 f  190.146   12.274  424.854   53.218  424.854   53.218   0.0000   0.0000  190.146   12.274  ?   ?  0.000000 12.27436 
1 1 1  -10   20   22 o  199.458   12.234  469.148   55.670  469.148   55.670   0.0000   0.0000  199.458   12.234  ?   ?  0.000000 12.23379 
1 1 1  -10   20   24 o  129.183   6.4964  193.639   19.177   0.0000   0.0000  193.639   19.177  ?   ?   129.183   6.4964 0.000000 6.496444 
1 1 1  -10   20   25 o   92.320   6.3367   99.198   13.330   0.0000   0.0000   99.198   13.330  ?   ?    92.320   6.3367 0.000000 6.336697 
1 1 1  -10   20   26 o  109.612   6.2880  139.842   15.734   0.0000   0.0000  139.842   15.734  ?   ?   109.612   6.2880 0.000000 6.288040 
1 1 1  -10   20   27 o   36.003   7.2154   15.648   5.7476   0.0000   0.0000   15.648   5.7476  ?   ?    36.003   7.2154 0.000000 7.215372 
1 1 1  -10   20   28 o   57.155   6.5431   38.563   8.4187   0.0000   0.0000   38.563   8.4187  ?   ?    57.155   6.5431 0.000000 6.543123 
1 1 1  -10   21    1 o   87.723   6.4036   88.800   12.789   89.371   19.410   88.363   17.001   87.609   9.8339   87.268   8.6103 0.3405533 13.07066 
1 1 1  -10   21    2 o  114.859   6.2361  151.873   16.359  176.727   24.811  132.759   21.758  123.686   8.8078  107.096   8.9438 16.58913 12.55265 
1 1 1  -10   21    3 o  147.423   6.5832  250.017   22.192  259.357   33.380  242.618   29.709  149.839   9.7710  144.993   8.9822 4.846695 13.27222 
1 1 1  -10   21    4 o  414.066   10.792  1975.56  102.355  2043.43  147.465  1912.46  142.183  420.010   15.341  406.322   15.292 13.68738 21.66074 
1 1 1  -10   21    5 o  384.509   10.269  1703.23   90.433  1740.60  130.644  1668.85  125.308  387.682   14.727  379.676   14.423 8.005951 20.61304 
1 1 1  -10   21    6 f  330.384   12.919  1262.26   97.657   0.0000   0.0000  1262.26   97.657  ?   ?   330.384   12.919 0.000000 12.91886 
1 1 1  -10   21    7 o   38.537   9.1674   17.777   7.9805   0.0000   0.0000   17.777   7.9805  ?   ?    38.537   9.1674 0.000000 9.167422 
1 1 1  -10   21    8 o   23.472   8.2751   5.5221   5.5386   0.0000   0.0000   5.5221   5.5386  ?   ?    23.472   8.2751 0.000000 8.275080 
1 1 1  -10   21    9 o  367.681   14.818  1570.50  124.647  1570.50  124.647   0.0000   0.0000  367.681   14.818  ?   ?  0.000000 14.81847 
1 1 1  -10   21   10 o  111.578   10.161  144.714   25.706  144.714   25.706   0.0000   0.0000  111.578   10.161  ?   ?  0.000000 10.16107 
1 1 1  -10   21   11 o  132.530   6.7139  202.390   20.332  208.447   31.085  197.861   26.878  134.053   10.192  130.756   9.0222 3.296310 13.61136 
1 1 1  -10   21   12 o  295.376   12.230  1011.29   82.637   0.0000   0.0000  1011.29   82.637  ?   ?   295.376   12.230 0.000000 12.23041 
1 1 1  -10   21   13 o  187.301   7.3561  404.186   31.524  426.860   47.748  386.666   41.972  191.916   10.898  182.780   10.056 9.135391 14.82816 
1 1 1  -10   21   14 o   50.716   7.2374   30.183   8.1760   30.274   13.482   30.130   10.283   50.147   11.906   50.337   9.2516 -0.1899452 15.07833 
1 1 1  -10   21   15 f  420.876   11.502  2052.57  110.875  1849.16  160.979  2236.16  152.932  396.496   17.756  437.521   15.271 -41.02524 23.41931 
1 1 1  -10   21   16 o  206.349   7.8019  491.253   36.840  482.946   55.504  497.794   49.253  203.709   11.938  207.200   10.403 -3.491409 15.83422 
1 1 1  -10   21   17 o  341.132   10.091  1347.28   78.827  1194.56  115.820  1479.06  107.592  318.841   15.896  356.195   13.199 -37.35376 20.66134 
1 1 1  -10   21   18 f  181.094   7.7134  378.888   31.949  362.539   49.414  390.632   41.880  176.059   12.321  183.398   9.9989 -7.338943 15.86772 
1 1 1  -10   21   20 o  111.054   12.607  146.197   31.528  146.197   31.528   0.0000   0.0000  111.054   12.607  ?   ?  0.000000 12.60690 
1 1 1  -10   21   21 o  138.063   12.136  225.395   38.021  225.395   38.021   0.0000   0.0000  138.063   12.136  ?   ?  0.000000 12.13636 
1 1 1  -10   21   22 o  173.309   7.7160  348.972   30.579  354.663   47.135  344.836   40.182  173.113   11.951  171.392   10.274 1.721222 15.75989 
1 1 1  -10   21   23 o  178.615   10.380  375.781   42.320   0.0000   0.0000  375.781   42.320  ?   ?   178.615   10.380 0.000000 10.38019 
1 1 1  -10   21   24 o   31.287   7.8528   11.842   5.6229   0.0000   0.0000   11.842   5.6229  ?   ?    31.287   7.8528 0.000000 7.852825 
1 1 1  -10   21   25 o   72.890   6.2767   62.057   10.386   0.0000   0.0000   62.057   10.386  ?   ?    72.890   6.2767 0.000000 6.276677 
1 1 1  -10   21   26 f   29.952   7.4321   10.885   5.0788   0.0000   0.0000   10.885   5.0788  ?   ?    29.952   7.4321 0.000000 7.432094 
1 1 1  -10   21   27 o  132.741   10.011  210.936   30.239   0.0000   0.0000  210.936   30.239  ?   ?   132.741   10.011 0.000000 10.01086 
1 1 1  -10   22    1 o  184.978   10.387  395.097   43.868  395.097   43.868   0.0000   0.0000  184.978   10.387  ?   ?  0.000000 10.38674 
1 1 1  -10   22    2 o  169.912   6.7736  332.059   26.331  356.991   39.349  311.842   35.434  175.865   9.7989  164.375   9.4431 11.48999 13.60852 
1 1 1  -10   22    3 o  224.828   7.5653  581.454   38.936  564.054   57.425  596.261   52.973  220.937   11.376  227.351   10.190 -6.413834 15.27242 
1 1 1  -10   22    4 o  224.805   7.5105  581.388   38.651  617.055   57.065  551.156   52.538  231.166   10.798  218.488   10.520 12.67805 15.07557 
1 1 1  -10   22    5 o  304.650   8.7883  1068.64   61.313  1134.29   89.450  1010.47   84.205  313.165   12.485  295.558   12.456 17.60791 17.63569 
1 1 1  -10   22    6 o   98.185   6.2921  111.171   14.088  105.164   21.577  115.636   18.600   95.020   10.058   99.940   8.1901 -4.919991 12.97074 
1 1 1  -10   22    7 o  212.123   10.105  519.731   48.996   0.0000   0.0000  519.731   48.996  ?   ?   212.123   10.105 0.000000 10.10476 
1 1 1  -10   22    9 o  304.572   12.308  1074.59   85.759   0.0000   0.0000  1074.59   85.759  ?   ?   304.572   12.308 0.000000 12.30800 
1 1 1  -10   22   10 o  160.622   6.9291  297.155   25.454  282.404   38.596  308.510   33.862  156.020   10.859  163.390   9.0761 -7.369797 14.15229 
1 1 1  -10   22   11 o  215.213   10.276  535.748   50.553   0.0000   0.0000  535.748   50.553  ?   ?   215.213   10.276 0.000000 10.27624 
1 1 1  -10   22   12 o  265.009   8.4180  809.682   51.076  804.828   75.814  813.716   69.115  263.269   12.598  265.030   11.402 -1.760803 16.99206 
1 1 1  -10   22   13 o  145.340   6.8989  243.508   22.920  257.527   35.506  233.492   30.011  148.939   10.466  141.985   9.2709 6.954651 13.98145 
1 1 1  -10   22   14 o  283.767   8.8374  929.538   57.419  906.763   85.337  948.379   77.617  278.997   13.382  285.826   11.871 -6.829224 17.88849 
1 1 1  -10   22   15 o   32.807   9.0702   12.797   7.0497   4.8716   10.907   18.484   9.2392   28.292   11.245   39.258   10.181 -10.96590 15.16968 
1 1 1  -10   22   16 o  222.312   8.1231  570.660   41.329  463.139   62.388  654.743   55.171  198.842   13.772  237.674   10.149 -38.83134 17.10734 
1 1 1  -10   22   17 f   97.265   7.2390  109.623   16.025   88.695   26.568  121.592   20.092   86.067   13.942  102.239   8.6536 -16.17192 16.40945 
1 1 1  -10   22   18 o  217.006   8.0266  544.628   39.862  543.107   61.221  545.748   52.520  215.362   12.453  216.511   10.614 -1.149323 16.36281 
1 1 1  -10   22   19 o   77.791   13.476   72.989   23.161   72.989   23.161   0.0000   0.0000   77.791   13.476  ?   ?  0.000000 13.47566 
1 1 1  -10   22   20 f   31.630   12.414   7.1369   13.138   7.1369   13.138   0.0000   0.0000   31.630   12.414  ?   ?  0.000000 12.41377 
1 1 1  -10   22   22 o  119.512   7.2509  166.222   19.772  174.493   32.314  161.272   24.998  121.000   11.799  117.118   9.3893 3.882164 15.07911 
1 1 1  -10   22   23 o   88.782   7.2920   92.179   14.711   68.301   24.492  105.654   18.399   73.928   14.966   94.751   8.5630 -20.82311 17.24243 
1 1 1  -10   22   24 o   38.637   6.8848   17.850   5.8746   0.0000   0.0000   17.850   5.8746  ?   ?    38.637   6.8848 0.000000 6.884829 
1 1 1  -10   22   25 o  117.363   9.3135  163.372   24.852   0.0000   0.0000  163.372   24.852  ?   ?   117.363   9.3135 0.000000 9.313542 
1 1 1  -10   22   26 o   87.116   9.1758   90.668   18.050   0.0000   0.0000   90.668   18.050  ?   ?    87.116   9.1758 0.000000 9.175799 
1 1 1  -10   23    1 o  273.011   12.111  861.671   75.609  861.671   75.609   0.0000   0.0000  273.011   12.111  ?   ?  0.000000 12.11092 
1 1 1  -10   23    2 o  334.865   13.629  1298.70  104.409  1298.70  104.409   0.0000   0.0000  334.865   13.629  ?   ?  0.000000 13.62937 
1 1 1  -10   23    3 o  267.966   8.1704  826.538   50.132  861.888   73.513  795.808   68.543  273.028   11.773  262.401   11.422 10.62726 16.40299 
1 1 1  -10   23    4 o  312.742   8.8944  1126.58   63.703  1213.83   92.941  1049.28   87.485  323.867   12.542  301.043   12.705 22.82376 17.85286 
1 1 1  -10   23    5 o   93.383   6.2325  100.609   13.266  106.875   20.427   96.038   17.445   95.876   9.4151   90.970   8.4623 4.906136 12.65913 
1 1 1  -10   23    6 o  361.624   9.8337  1508.31   81.446  1567.41  118.315  1455.07  112.285  367.461   14.071  354.096   13.859 13.36533 19.75047 
1 1 1  -10   23    7 o  239.360   11.692  663.604   63.964  663.604   63.964   0.0000   0.0000  239.360   11.692  ?   ?  0.000000 11.69229 
1 1 1  -10   23    8 o   52.934   6.7633   32.728   8.0199   31.465   13.018   33.500   10.182   51.196   11.386   53.268   8.6330 -2.071762 14.28865 
1 1 1  -10   23    9 o   96.614   8.4153  108.286   18.453   0.0000   0.0000  108.286   18.453  ?   ?    96.614   8.4153 0.000000 8.415301 
1 1 1  -10   23   10 o  200.824   9.9088  466.435   45.477   0.0000   0.0000  466.435   45.477  ?   ?   200.824   9.9088 0.000000 9.908835 
1 1 1  -10   23   11 o  198.561   7.2468  454.194   32.931  560.139   49.995  373.000   43.767  220.074   9.9354  179.357   10.693 40.71666 14.59648 
1 1 1  -10   23   12 o  182.492   7.1802  383.797   29.980  410.816   45.737  363.442   39.697  188.223   10.643  177.161   9.8129 11.06300 14.47643 
1 1 1  -10   23   13 o   92.860   6.8679   99.751   14.517   91.490   22.336  105.793   19.101   88.189   11.308   95.369   8.8372 -7.180389 14.35144 
1 1 1  -10   23   14 o  169.577   7.2514  331.713   28.125  310.073   43.148  347.699   37.085  163.122   11.614  173.260   9.3718 -10.13757 14.92395 
1 1 1  -10   23   15 o  300.516   9.2793  1044.46   63.850  912.527   94.966  1153.30   86.256  278.896   14.908  314.879   11.971 -35.98370 19.11923 
1 1 1  -10   23   16 o   84.622   7.4801   83.202   14.361  113.378   26.314   70.401   17.139   98.019   11.958   77.360   9.8903 20.65915 15.51789 
1 1 1  -10   23   17 o  373.694   10.387  1622.74   88.899  1710.94  131.706  1548.92  120.487  380.856   15.115  362.745   14.518 18.11069 20.95821 
1 1 1  -10   23   18 o  171.493   9.6484  342.553   37.779   0.0000   0.0000  342.553   37.779  ?   ?   171.493   9.6484 0.000000 9.648380 
1 1 1  -10   23   19 o   70.772   13.884   61.117   21.721   61.117   21.721   0.0000   0.0000   70.772   13.884  ?   ?  0.000000 13.88432 
1 1 1  -10   23   20 o   46.674   14.192   26.198   16.532   26.198   16.532   0.0000   0.0000   46.674   14.192  ?   ?  0.000000 14.19198 
1 1 1  -10   23   21 o  104.497   7.2812  127.223   17.333   99.596   30.370  140.570   21.109   89.854   15.291  109.563   8.4700 -19.70818 17.48005 
1 1 1  -10   23   22 o  173.523   7.5096  350.743   29.802  393.459   47.916  323.794   38.059  181.860   11.553  165.653   10.070 16.20738 15.32546 
1 1 1  -10   23   23 f  109.580   7.0626  140.182   17.647  157.413   29.546  130.625   22.003  114.544   11.403  105.087   9.2272 9.457329 14.66873 
1 1 1  -10   23   24 o   71.084   8.9121   60.268   14.204   0.0000   0.0000   60.268   14.204  ?   ?    71.084   8.9121 0.000000 8.912080 
1 1 1  -10   24    1 o  220.808   7.3900  561.080   37.355  618.640   55.123  512.201   50.797  231.429   10.417  210.514   10.560 20.91495 14.83283 
1 1 1  -10   24    2 o  300.837   12.809  1048.43   88.138  1048.43   88.138   0.0000   0.0000  300.837   12.809  ?   ?  0.000000 12.80943 
1 1 1  -10   24    3 o  306.492   13.004  1088.94   91.162  1088.94   91.162   0.0000   0.0000  306.492   13.004  ?   ?  0.000000 13.00416 
1 1 1  -10   24    4 o  118.315   9.8761  162.471   26.543  162.471   26.543   0.0000   0.0000  118.315   9.8761  ?   ?  0.000000 9.876098 
1 1 1  -10   24    5 o  131.546   6.5045  199.339   19.554  188.932   29.566  207.430   26.071  127.585   10.193  133.960   8.5339 -6.375420 13.29398 
1 1 1  -10   24    6 o  267.361   12.209  828.697   74.635  828.697   74.635   0.0000   0.0000  267.361   12.209  ?   ?  0.000000 12.20933 
1 1 1  -10   24    7 o   95.602   6.3574  105.498   13.854  107.481   21.592  104.111   18.061   96.020   9.9534   94.719   8.4051 1.301041 13.02754 
1 1 1  -10   24    8 o  360.898   9.7862  1503.65   80.890  1649.56  118.275  1375.43  110.876  376.735   13.718  343.832   14.097 32.90326 19.66957 
1 1 1  -10   24    9 o   82.364   8.3763   78.932   15.596   0.0000   0.0000   78.932   15.596  ?   ?    82.364   8.3763 0.000000 8.376313 
1 1 1  -10   24   10 o  173.212   9.3431  347.094   36.962   0.0000   0.0000  347.094   36.962  ?   ?   173.212   9.3431 0.000000 9.343086 
1 1 1  -10   24   11 o  180.897   9.4982  378.761   39.251   0.0000   0.0000  378.761   39.251  ?   ?   180.897   9.4982 0.000000 9.498199 
1 1 1  -10   24   12 o  172.549   7.0600  343.270   27.867  392.538   42.526  306.191   36.892  183.991   10.121  162.465   9.9532 21.52567 14.19535 
1 1 1  -10   24   13 o  161.570   7.1557  301.169   26.438  272.296   40.501  322.607   34.900  152.779   11.652  166.897   9.1567 -14.11722 14.81928 
1 1 1  -10   24   14 o   84.010   7.0073   81.841   13.372   72.002   20.738   88.843   17.495   77.843   12.007   87.266   8.8685 -9.422539 14.92696 
1 1 1  -10   24   15 o  158.074   7.1834  288.621   25.963  304.483   41.118  278.104   33.482  161.508   11.174  154.718   9.4855 6.789719 14.65752 
1 1 1  -10   24   16 o  162.923   7.3777  306.931   27.484  295.968   44.022  313.932   35.182  158.785   12.187  164.337   9.3777 -5.551971 15.37736 
1 1 1  -10   24   17 o  127.122   7.1071  187.152   20.629  191.328   33.752  184.661   26.064  127.445   11.682  125.860   9.0949 1.584778 14.80517 
1 1 1  -10   24   18 o  266.483   8.7928  825.465   53.641  765.283   81.901  870.675   70.986  253.789   14.133  272.415   11.392 -18.62663 18.15267 
1 1 1  -10   24   19 o   56.989   14.566   40.218   19.100   40.218   19.100   0.0000   0.0000   56.989   14.566  ?   ?  0.000000 14.56642 
1 1 1  -10   24   20 o  148.399   12.071  262.164   40.710  262.164   40.710   0.0000   0.0000  148.399   12.071  ?   ?  0.000000 12.07063 
1 1 1  -10   24   21 o  100.251   7.2179  117.315   16.477  134.720   29.655  109.542   19.818  105.681   12.481   96.346   9.0798 9.334312 15.43427 
1 1 1  -10   24   22 o   75.641   7.2526   67.160   12.422   65.154   22.222   68.071   14.982   72.350   13.903   75.748   8.7907 -3.397781 16.44901 
1 1 1  -10   24   23 o  105.058   7.0362  129.090   16.848  127.548   28.788  129.893   20.779  102.264   12.542  104.829   8.7254 -2.564972 15.27847 
1 1 1  -10   24   24 o  104.204   8.7311  128.789   20.665   0.0000   0.0000  128.789   20.665  ?   ?   104.204   8.7311 0.000000 8.731086 
1 1 1  -10   25    1 o  427.576   10.968  2112.00  107.416  2266.57  154.728  1968.20  149.240  441.336   15.316  410.999   15.869 30.33777 22.05524 
1 1 1  -10   25    2 o  303.484   8.8148  1061.62   61.261  1039.45   89.277  1081.36   84.217  299.303   13.043  305.559   12.046 -6.256195 17.75486 
1 1 1  -10   25    3 o  106.116   9.8828  130.968   23.765  130.968   23.765   0.0000   0.0000  106.116   9.8828  ?   ?  0.000000 9.882832 
1 1 1  -10   25    4 o  261.391   12.053  792.167   72.027  792.167   72.027   0.0000   0.0000  261.391   12.053  ?   ?  0.000000 12.05253 
1 1 1  -10   25    5 o   49.533   11.173   29.471   12.384   29.471   12.384   0.0000   0.0000   49.533   11.173  ?   ?  0.000000 11.17310 
1 1 1  -10   25    6 o  108.162   6.4905  134.963   16.019  119.654   24.476  146.435   21.188  101.223   10.710  112.465   8.2760 -11.24195 13.53519 
1 1 1  -10   25    7 o  103.848   6.4125  124.440   15.192  125.923   23.661  123.400   19.815  103.970   10.052  103.159   8.4531 0.8115997 13.13409 
1 1 1  -10   25    8 o  276.695   11.543  887.697   73.059   0.0000   0.0000  887.697   73.059  ?   ?   276.695   11.543 0.000000 11.54325 
1 1 1  -10   25    9 o  162.629   6.8659  304.802   25.540  323.322   39.221  291.167   33.652  166.955   10.298  158.582   9.2976 8.372894 13.87399 
1 1 1  -10   25   10 o  137.306   6.6750  217.400   20.948  229.692   32.614  208.768   27.330  140.598   10.188  134.224   8.9329 6.373550 13.54954 
1 1 1  -10   25   11 o  152.959   9.2163  271.132   32.167   0.0000   0.0000  271.132   32.167  ?   ?   152.959   9.2163 0.000000 9.216278 
1 1 1  -10   25   12 o  171.547   9.5231  341.176   37.304   0.0000   0.0000  341.176   37.304  ?   ?   171.547   9.5231 0.000000 9.523147 
1 1 1  -10   25   13 o  254.696   8.4415  749.846   49.220  643.252   73.789  835.288   66.064  234.212   13.804  268.135   10.770 -33.92358 17.50838 
1 1 1  -10   25   14 o   94.335   7.1342  103.175   15.314   96.950   25.597  106.645   19.112   90.301   12.717   95.637   8.8162 -5.336372 15.47409 
1 1 1  -10   25   15 o  107.142   7.1115  133.018   17.368  106.078   29.206  147.757   21.603   94.071   13.966  112.712   8.4217 -18.64019 16.30909 
1 1 1  -10   25   16 o  161.268   7.2102  301.019   26.589  313.515   42.453  292.954   34.106  163.420   11.404  158.544   9.4265 4.875244 14.79523 
1 1 1  -10   25   17 o   83.308   14.132   84.346   26.026   84.346   26.026   0.0000   0.0000   83.308   14.132  ?   ?  0.000000 14.13192 
1 1 1  -10   25   18 o   81.073   7.2513   76.721   13.335   31.704   23.076   99.289   16.339   51.713   16.909   92.192   7.8042 -40.47945 18.62333 
1 1 1  -10   25   19 o  107.175   12.222  137.685   29.492  137.685   29.492   0.0000   0.0000  107.175   12.222  ?   ?  0.000000 12.22157 
1 1 1  -10   25   20 o   15.985   7.7301 -13.7516   8.6370 -13.7516   8.6370   0.0000   0.0000   15.985   7.7301  ?   ?  0.000000 7.730134 
1 1 1  -10   25   21 o   61.321   7.6012   44.457   10.457   38.648   19.748   46.720   12.327   55.312   15.137   62.563   8.8408 -7.250889 17.52947 
1 1 1  -10   25   22 o   70.422   14.057   62.276   21.897   62.276   21.897   0.0000   0.0000   70.422   14.057  ?   ?  0.000000 14.05650 
1 1 1  -10   25   23 o   29.980   8.4970   10.861   6.1059  -0.4851   12.974   14.089   6.9202   26.715   11.552   33.949   8.8149 -7.234245 14.53104 
1 1 1  -10   26    1 o  401.861   10.641  1866.31   97.942  1812.91  141.217  1915.81  135.954  394.193   15.658  405.686   14.643 -11.49326 21.43795 
1 1 1  -10   26    2 o  243.917   7.8737  685.535   43.969  652.819   64.578  713.808   60.034  237.215   11.913  248.386   10.567 -11.17101 15.92474 
1 1 1  -10   26    3 o  387.965   10.343  1739.28   91.907  1768.58  133.046  1712.53  127.109  389.532   14.927  383.486   14.485 6.045441 20.79936 
1 1 1  -10   26    4 o  131.101   9.9359  199.493   29.639  199.493   29.639   0.0000   0.0000  131.101   9.9359  ?   ?  0.000000 9.935866 
1 1 1  -10   26    5 o   66.559   10.972   52.535   16.158   52.535   16.158   0.0000   0.0000   66.559   10.972  ?   ?  0.000000 10.97193 
1 1 1  -10   26    6 o   76.868   10.280   69.448   17.661   69.448   17.661   0.0000   0.0000   76.868   10.280  ?   ?  0.000000 10.28004 
1 1 1  -10   26    7 o  387.814   14.491  1754.71  128.601   0.0000   0.0000  1754.71  128.601  ?   ?   387.814   14.491 0.000000 14.49054 
1 1 1  -10   26    8 o   72.930   6.6071   61.681   10.926   63.096   17.311   60.743   14.087   73.110   10.641   72.058   8.7038 1.051712 13.74728 
1 1 1  -10   26    9 o  199.278   7.3476  457.960   33.509  465.261   50.905  452.377   44.513  200.082   11.142  197.580   9.8586 2.501862 14.87760 
1 1 1  -10   26   10 o  159.809   7.0886  294.654   25.905  251.428   39.479  327.335   34.328  146.707   11.839  168.143   8.9378 -21.43585 14.83414 
1 1 1  -10   26   11 o  265.802   11.389  821.679   69.239   0.0000   0.0000  821.679   69.239  ?   ?   265.802   11.389 0.000000 11.38936 
1 1 1  -10   26   12 o  308.008   12.451  1107.71   87.736   0.0000   0.0000  1107.71   87.736  ?   ?   308.008   12.451 0.000000 12.45126 
1 1 1  -10   26   13 o   60.537   10.108   43.630   13.534   0.0000   0.0000   43.630   13.534  ?   ?    60.537   10.108 0.000000 10.10833 
1 1 1  -10   26   14 o  109.352   6.9253  138.512   17.271  131.433   27.934  142.893   21.975  105.466   11.753  110.739   8.7267 -5.273125 14.63864 
1 1 1  -10   26   15 f  234.996   8.0298  640.161   43.194  704.530   66.844  594.011   56.599  244.902   11.942  225.250   10.994 19.65192 16.23213 
1 1 1  -10   26   16 o  150.611   7.0926  262.962   24.420  287.693   39.276  247.378   31.178  156.334   11.030  145.448   9.4011 10.88622 14.49286 
1 1 1  -10   26   17 o   93.404   7.2160  101.660   15.331   70.410   27.349  115.982   18.514   75.014   16.365   99.581   8.1823 -24.56669 18.29661 
1 1 1  -10   26   18 o   84.839   7.0609   84.018   13.608   79.970   23.705   86.008   16.620   80.968   13.228   85.479   8.5979 -4.511017 15.77642 
1 1 1  -10   26   19 o   50.777   14.364   32.060   17.465   32.060   17.465   0.0000   0.0000   50.777   14.364  ?   ?  0.000000 14.36369 
1 1 1  -10   26   20 o   37.752   13.376   15.415   14.486   15.415   14.486   0.0000   0.0000   37.752   13.376  ?   ?  0.000000 13.37591 
1 1 1  -10   26   21 o   34.394   8.9535   14.426   7.1273   25.942   14.175   10.529   8.2454   45.667   12.948   30.458   10.115 15.20976 16.42991 
1 1 1  -10   26   22 o   42.470   15.030   20.549   18.286   20.549   18.286   0.0000   0.0000   42.470   15.030  ?   ?  0.000000 15.03027 
1 1 1  -10   26   23 o   57.722   7.3889   39.639   9.5533   65.100   18.285   30.079   11.204   72.729   11.337   49.339   10.241 23.39053 15.27759 
1 1 1  -10   27    1 o  173.529   6.8602  346.878   27.237  358.469   40.499  337.306   36.803  175.910   10.085  170.734   9.4396 5.175476 13.81356 
1 1 1  -10   27    2 o  186.659   7.1344  401.444   30.472  367.863   45.335  429.119   41.156  177.986   11.167  192.644   9.3471 -14.65735 14.56277 
1 1 1  -10   27    3 o  146.366   10.081  248.596   33.617  248.596   33.617   0.0000   0.0000  146.366   10.081  ?   ?  0.000000 10.08055 
1 1 1  -10   27    4 o  177.723   7.0338  364.006   28.600  343.768   42.845  380.273   38.411  172.041   10.920  181.301   9.2727 -9.259628 14.32566 
1 1 1  -10   27    5 o  116.133   6.5251  155.610   17.302  151.660   26.409  158.581   22.901  114.102   10.204  116.961   8.6013 -2.859749 13.34557 
1 1 1  -10   27    7 o   81.184   10.231   77.421   18.619   77.421   18.619   0.0000   0.0000   81.184   10.231  ?   ?  0.000000 10.23105 
1 1 1  -10   27    8 o  224.673   7.7362  582.480   39.786  542.754   59.346  614.911   53.620  215.834   12.042  230.294   10.182 -14.45946 15.76950 
1 1 1  -10   27    9 f  190.974   7.4635  420.953   32.612  337.698   49.064  486.851   43.651  169.856   12.692  205.017   9.3119 -35.16035 15.74157 
1 1 1  -10   27   10 o  200.212   7.5263  462.919   34.482  432.193   52.296  486.554   45.866  192.354   11.918  204.741   9.8005 -12.38680 15.43010 
1 1 1  -10   27   11 o   75.094   7.2216   65.622   12.279   51.841   18.480   76.514   16.430   65.557   12.756   80.829   9.0202 -15.27210 15.62304 
1 1 1  -10   27   12 o  136.225   9.0686  215.929   28.159   0.0000   0.0000  215.929   28.159  ?   ?   136.225   9.0686 0.000000 9.068628 
1 1 1  -10   27   13 o   75.593   9.2914   67.294   15.763   0.0000   0.0000   67.294   15.763  ?   ?    75.593   9.2914 0.000000 9.291400 
1 1 1  -10   27   14 o  176.777   7.4056  362.135   29.945  325.797   46.646  387.608   39.055  166.042   12.343  182.309   9.3762 -16.26723 15.50031 
1 1 1  -10   27   15 o   69.177   7.4758   56.068   11.667   83.478   20.587   43.099   14.161   83.702   10.994   59.808   10.722 23.89470 15.35741 
1 1 1  -10   27   16 f   47.957   8.7407   27.592   9.2556   11.979   17.079   34.083   11.013   37.286   14.284   53.290   9.3558 -16.00443 17.07539 
1 1 1  -10   27   17 o   68.602   7.7004   55.375   11.901   53.649   22.318   56.061   14.069   65.400   15.179   68.670   9.1656 -3.269310 17.73160 
1 1 1  -10   27   18 o   31.469   9.3077   11.808   7.1848   4.4030   14.682   14.139   8.2386   31.053   12.788   34.280   9.9197 -3.226908 16.18457 
1 1 1  -10   27   19 o   51.710   13.993   33.564   16.988   33.564   16.988   0.0000   0.0000   51.710   13.993  ?   ?  0.000000 13.99322 
1 1 1  -10   27   20 o   50.906   14.457   32.719   17.657   32.719   17.657   0.0000   0.0000   50.906   14.457  ?   ?  0.000000 14.45683 
1 1 1  -10   27   21 o   72.653   7.1566   62.228   11.765   65.156   21.195   60.925   14.144   72.083   13.317   71.371   8.8331 0.7115250 15.97999 
1 1 1  -10   27   22 o   36.735   14.251   12.246   17.152   12.246   17.152   0.0000   0.0000   36.735   14.251  ?   ?  0.000000 14.25064 
1 1 1  -10   27   23 o   45.594   14.257   26.277   16.544   26.277   16.544   0.0000   0.0000   45.594   14.257  ?   ?  0.000000 14.25655 
1 1 1  -10   28    1 o   23.638   8.6883   5.1055   6.1808   15.635   8.8814  -4.7832   8.6069   36.297   10.234   19.698   8.9086 16.59878 13.56864 
1 1 1  -10   28    2 o  181.357   10.544  381.728   43.647  381.728   43.647   0.0000   0.0000  181.357   10.544  ?   ?  0.000000 10.54381 
1 1 1  -10   28    3 o  136.260   6.6440  214.127   20.691  217.639   31.203  211.370   27.643  136.850   10.016  135.037   8.9806 1.813232 13.45217 
1 1 1  -10   28    4 o  370.095   10.043  1585.26   85.130  1631.09  123.581  1543.87  117.438  373.493   14.461  363.524   14.119 9.969421 20.21035 
1 1 1  -10   28    5 o  252.467   11.017  740.166   63.609   0.0000   0.0000  740.166   63.609  ?   ?   252.467   11.017 0.000000 11.01696 
1 1 1  -10   28    6 o   99.997   6.6181  115.590   15.086  102.981   22.741  125.499   20.160   93.670   10.787  103.934   8.5364 -10.26347 13.75628 
1 1 1  -10   28    7 o  364.996   14.780  1562.82  123.417  1562.82  123.417   0.0000   0.0000  364.996   14.780  ?   ?  0.000000 14.78046 
1 1 1  -10   28    8 f  257.470   12.252  773.970   72.109  773.970   72.109   0.0000   0.0000  257.470   12.252  ?   ?  0.000000 12.25204 
1 1 1  -10   28    9 o  103.792   9.4715  125.785   22.288   0.0000   0.0000  125.785   22.288  ?   ?   103.792   9.4715 0.000000 9.471481 
1 1 1  -10   28   10 o   43.900   8.9163   23.107   8.6666   16.426   12.806   28.753   11.772   38.252   12.601   48.787   10.810 -10.53530 16.60283 
1 1 1  -10   28   11 o   86.400   6.9886   86.718   13.724  101.573   21.903   77.116   17.609   92.845   10.473   80.926   9.6840 11.91886 14.26434 
1 1 1  -10   28   12 o  166.232   7.1926  319.969   27.345  327.081   42.499  314.944   35.721  166.897   11.172  164.295   9.5249 2.601303 14.68135 
1 1 1  -10   28   13 o   70.826   9.5581   59.458   15.123   0.0000   0.0000   59.458   15.123  ?   ?    70.826   9.5581 0.000000 9.558100 
1 1 1  -10   28   14 o  114.856   8.9868  154.608   23.474   0.0000   0.0000  154.608   23.474  ?   ?   114.856   8.9868 0.000000 8.986787 
1 1 1  -10   28   15 o   48.828   8.9796   28.661   9.6810   25.189   18.121   30.049   11.452   46.162   14.977   49.717   10.384 -3.554749 18.22418 
1 1 1  -10   28   16 o  104.040   6.9622  126.145   16.510  156.064   28.142  110.444   20.387  114.511   10.850   96.678   9.3137 17.83257 14.29898 
1 1 1  -10   28   17 o  147.748   7.2769  254.542   24.571  223.835   40.024  273.116   31.128  136.006   12.995  152.401   8.9490 -16.39566 15.77822 
1 1 1  -10   28   18 o   52.194   8.3286   32.636   9.6306   40.827   19.020   29.812   11.168   56.781   14.548   49.359   10.207 7.422482 17.77144 
1 1 1  -10   28   19 o   54.851   14.546   38.319   18.587   38.319   18.587   0.0000   0.0000   54.851   14.546  ?   ?  0.000000 14.54631 
1 1 1  -10   28   20 o   94.928   13.040  111.643   27.629  111.643   27.629   0.0000   0.0000   94.928   13.040  ?   ?  0.000000 13.04032 
1 1 1  -10   28   21 o   40.970   8.2090   20.444   7.4412   50.494   15.062   10.742   8.5585   64.122   10.618   30.679   10.307 33.44390 14.79783 
1 1 1  -10   28   22 o   45.343   15.417   25.343   19.150   25.343   19.150   0.0000   0.0000   45.343   15.417  ?   ?  0.000000 15.41726 
1 1 1  -10   28   23 o  143.663   12.924  257.125   42.108  257.125   42.108   0.0000   0.0000  143.663   12.924  ?   ?  0.000000 12.92355 
1 1 1  -10   29    2 o  104.139   6.5258  125.296   15.501  117.198   23.670  131.376   20.511  100.066   10.473  106.364   8.4822 -6.297768 13.47734 
1 1 1  -10   29    3 o  165.400   6.9041  315.569   26.121  323.287   39.167  309.387   35.055  166.775   10.295  163.327   9.4022 3.448975 13.94201 
1 1 1  -10   29    4 o   58.266   9.9330   40.364   12.792   0.0000   0.0000   40.364   12.792  ?   ?    58.266   9.9330 0.000000 9.933014 
1 1 1  -10   29    5 o  191.289   7.2059  422.307   31.543  440.065   47.263  408.046   42.356  194.500   10.641  187.458   9.8912 7.041824 14.52776 
1 1 1  -10   29    6 o  107.172   6.5799  132.792   16.088  118.419   24.486  143.710   21.341  100.423   10.806  111.212   8.4334 -10.78914 13.70743 
1 1 1  -10   29    7 o  271.550   11.583  860.424   71.941   0.0000   0.0000  860.424   71.941  ?   ?   271.550   11.583 0.000000 11.58306 
1 1 1  -10   29    8 o   50.027   11.488   30.318   12.897   30.318   12.897   0.0000   0.0000   50.027   11.488  ?   ?  0.000000 11.48801 
1 1 1  -10   29    9 o   54.821   11.349   36.331   13.792   36.331   13.792   0.0000   0.0000   54.821   11.349  ?   ?  0.000000 11.34874 
1 1 1  -10   29   10 o  189.222   7.4776  414.709   32.373  432.749   50.242  401.903   42.331  191.970   11.469  185.517   9.9903 6.453003 15.20994 
1 1 1  -10   29   11 o  213.269   7.7633  527.649   37.892  550.695   58.513  511.005   49.727  216.186   11.852  208.878   10.418 7.308197 15.77982 
1 1 1  -10   29   12 o   39.847   13.467   17.791   14.610   17.791   14.610   0.0000   0.0000   39.847   13.467  ?   ?  0.000000 13.46690 
1 1 1  -10   29   13 o  191.747   7.3883  427.107   32.416  492.934   50.343  380.485   42.367  204.516   10.776  179.821   10.321 24.69411 14.92113 
1 1 1  -10   29   14 o   88.159   8.9667   91.705   17.870   0.0000   0.0000   91.705   17.870  ?   ?    88.159   8.9667 0.000000 8.966693 
1 1 1  -10   29   15 o   67.148   9.3388   53.828   13.987   0.0000   0.0000   53.828   13.987  ?   ?    67.148   9.3388 0.000000 9.338753 
1 1 1  -10   29   16 o  119.256   7.0727  165.990   19.249  163.310   32.073  167.498   24.065  116.262   12.216  119.193   8.8708 -2.930801 15.09710 
1 1 1  -10   29   17 o   94.751   7.0738  105.127   15.254   95.841   26.046  109.974   18.819   88.132   13.306   96.445   8.6020 -8.312958 15.84430 
1 1 1  -10   29   18 o   99.850   7.1774  116.969   16.320  132.923   29.145  109.681   19.697  104.201   12.447   96.022   9.0551 8.178955 15.39201 
1 1 1  -10   29   19 o   48.913   9.1576   29.165   9.8912   0.0000   0.0000   29.165   9.8912  ?   ?    48.913   9.1576 0.000000 9.157645 
1 1 1  -10   29   20 o   46.574   14.403   27.460   16.937   27.460   16.937   0.0000   0.0000   46.574   14.403  ?   ?  0.000000 14.40343 
1 1 1  -10   29   21 o   30.363   12.316   5.9342   13.367   5.9342   13.367   0.0000   0.0000   30.363   12.316  ?   ?  0.000000 12.31643 
1 1 1  -10   30    1 o   65.573   9.7971   50.841   14.276   0.0000   0.0000   50.841   14.276  ?   ?    65.573   9.7971 0.000000 9.797148 
1 1 1  -10   30    2 o  134.867   8.9927  211.227   27.644   0.0000   0.0000  211.227   27.644  ?   ?   134.867   8.9927 0.000000 8.992659 
1 1 1  -10   30    3 o  301.314   12.271  1060.34   84.587   0.0000   0.0000  1060.34   84.587  ?   ?   301.314   12.271 0.000000 12.27140 
1 1 1  -10   30    4 o  111.722   6.6263  144.329   16.895  144.205   25.772  144.422   22.373  111.007   10.243  111.383   8.8344 -0.3757172 13.52631 
1 1 1  -10   30    5 o  117.517   6.6087  159.674   17.732  171.453   27.111  150.868   23.441  121.170   9.8449  113.781   9.0616 7.388184 13.38040 
1 1 1  -10   30    6 o  107.042   6.7977  132.691   16.595  110.633   24.846  150.454   22.297   96.747   11.423  113.673   8.6206 -16.92629 14.31056 
1 1 1  -10   30    7 o   48.464   8.3211   27.946   8.9120   23.994   12.714   31.763   12.495   44.537   12.128   51.240   10.969 -6.703655 16.35255 
1 1 1  -10   30    8 o   94.155   6.8142  102.909   14.609   96.281   21.667  108.435   19.781   90.219   10.683   96.207   9.0762 -5.988411 14.01809 
1 1 1  -10   30    9 o  123.659   11.580  180.958   32.445  180.958   32.445   0.0000   0.0000  123.659   11.580  ?   ?  0.000000 11.57975 
1 1 1  -10   30   10 o   91.166   13.008  100.241   26.416  100.241   26.416   0.0000   0.0000   91.166   13.008  ?   ?  0.000000 13.00807 
1 1 1  -10   30   11 f   47.223   9.5914   26.973   10.029   20.626   20.184   29.054   11.556   44.018   15.769   48.846   10.623 -4.828281 19.01303 
1 1 1  -10   30   12 o   91.065   7.0036   96.712   14.509  100.417   23.661   94.480   18.367   91.507   11.535   89.482   9.0791 2.024445 14.67931 
1 1 1  -10   30   13 o  100.946   7.0230  118.864   16.151  137.017   26.593  108.256   20.329  107.139   10.983   95.652   9.3920 11.48718 14.45097 
1 1 1  -10   30   14 o  178.725   9.7295  377.087   39.713   0.0000   0.0000  377.087   39.713  ?   ?   178.725   9.7295 0.000000 9.729467 
1 1 1  -10   30   15 o   87.728   9.0507   91.355   17.941   0.0000   0.0000   91.355   17.941  ?   ?    87.728   9.0507 0.000000 9.050694 
1 1 1  -10   30   16 o   24.382   9.0070   5.6063   6.6566   30.663   14.644  -0.9189   7.4733   49.438   12.816   20.097   8.7286 29.34092 15.50644 
1 1 1  -10   30   17 o   81.095   6.9823   77.303   12.854   70.863   22.635   80.368   15.617   75.081   13.654   82.252   8.4000 -7.170227 16.03077 
1 1 1  -10   30   18 o   52.885   7.8701   33.532   9.2511   25.723   20.272   35.586   10.397   46.084   15.857   54.280   8.6450 -8.196461 18.06048 
1 1 1  -10   30   19 o   45.727   8.0681   25.330   8.1485   43.233   16.685   19.722   9.3378   58.312   12.830   39.819   10.189 18.49323 16.38389 
1 1 1  -10   30   21 f   77.971   14.236   78.413   24.509   78.413   24.509   0.0000   0.0000   77.971   14.236  ?   ?  0.000000 14.23597 
1 1 1  -10   31    1 f  171.816   6.9268  340.990   27.227  355.140   40.488  329.307   36.788  174.591   10.160  168.253   9.5771 6.337479 13.96222 
1 1 1  -10   31    2 o  149.379   9.1962  259.579   31.339   0.0000   0.0000  259.579   31.339  ?   ?   149.379   9.1962 0.000000 9.196204 
1 1 1  -10   31    3 o  185.041   9.7306  398.713   41.132   0.0000   0.0000  398.713   41.132  ?   ?   185.041   9.7306 0.000000 9.730561 
1 1 1  -10   31    4 o  136.541   6.7202  215.642   20.971  221.594   31.743  211.032   27.934  137.638   10.131  134.562   9.1093 3.076187 13.62438 
1 1 1  -10   31    5 o  154.974   6.9791  277.977   24.731  265.459   36.965  288.120   33.275  150.424   10.791  157.206   9.2743 -6.781601 14.22889 
1 1 1  -10   31    6 o  159.346   7.0236  294.072   25.594  278.091   38.380  306.869   34.345  153.810   10.956  162.169   9.2773 -8.358231 14.35658 
1 1 1  -10   31    7 o  127.596   6.8972  188.818   20.100  156.964   29.892  215.108   27.156  115.074   11.484  135.741   8.7737 -20.66641 14.45224 
1 1 1  -10   31    8 f  207.047   7.6076  497.866   36.048  485.420   54.213  507.730   48.263  202.635   11.720  208.040   10.150 -5.404602 15.50473 
1 1 1  -10   31    9 o   67.720   7.7567   53.934   11.825   75.647   20.127   42.487   14.613   79.368   11.388   59.163   11.184 20.20469 15.96093 
1 1 1  -10   31   10 o   85.559   13.250   89.198   25.148   89.198   25.148   0.0000   0.0000   85.559   13.250  ?   ?  0.000000 13.24975 
1 1 1  -10   31   11 o   20.615   8.8107  -0.0481   7.3817   8.1482   16.624  -2.0612   8.2385   34.641   13.845   20.514   9.0305 14.12656 16.53015 
1 1 1  -10   31   12 o   56.402   7.9808   37.813   10.031   50.618   16.953   30.914   12.443   64.244   11.951   50.138   11.118 14.10601 16.32240 
1 1 1  -10   31   13 o   53.094   7.6797   33.538   9.0761   37.270   16.265   31.850   10.937   54.552   13.159   51.202   9.6724 3.350796 16.33148 
1 1 1  -10   31   14 o   48.808   7.8967   28.535   8.5340   23.843   15.745   30.487   10.155   44.190   13.921   50.150   9.1710 -5.960239 16.67035 
1 1 1  -10   31   15 o   78.865   8.6230   74.018   15.336   0.0000   0.0000   74.018   15.336  ?   ?    78.865   8.6230 0.000000 8.623037 
1 1 1  -10   31   16 o   71.110   8.7112   60.510   13.904   0.0000   0.0000   60.510   13.904  ?   ?    71.110   8.7112 0.000000 8.711249 
1 1 1  -10   31   17 o   35.409   8.5395   15.395   6.8507   22.929   13.906   12.980   7.8723   42.836   13.014   32.714   9.7597 10.12218 16.26730 
1 1 1  -10   31   18 o   87.650   8.7012   91.944   17.253   0.0000   0.0000   91.944   17.253  ?   ?    87.650   8.7012 0.000000 8.701233 
1 1 1  -10   31   19 o   41.454   14.349   20.585   16.609   20.585   16.609   0.0000   0.0000   41.454   14.349  ?   ?  0.000000 14.34939 
1 1 1  -10   31   20 o   43.984   14.347   24.395   16.618   24.395   16.618   0.0000   0.0000   43.984   14.347  ?   ?  0.000000 14.34713 
1 1 1  -10   32    1 o   70.162   7.0258   57.420   11.149   58.537   16.526   56.487   15.103   70.095   10.617   69.018   9.8222 1.077271 14.46333 
1 1 1  -10   32    2 o  200.226   7.3697  464.288   33.770  460.820   50.052  467.186   45.752  198.210   11.059  199.988   10.011 -1.777969 14.91747 
1 1 1  -10   32    3 o  288.662   12.071  981.239   79.703   0.0000   0.0000  981.239   79.703  ?   ?   288.662   12.071 0.000000 12.07115 
1 1 1  -10   32    4 o   70.647   10.549   59.596   16.562   0.0000   0.0000   59.596   16.562  ?   ?    70.647   10.549 0.000000 10.54892 
1 1 1  -10   32    5 o   48.103   8.8955   27.767   9.4483   26.069   13.487   29.404   13.240   46.183   12.456   49.002   11.905 -2.818890 17.23019 
1 1 1  -10   32    6 o   25.855   9.6083   6.0894   7.5956  -1.5274   10.429   14.694   11.085   23.642   10.289   35.842   11.719 -12.19946 15.59526 
1 1 1  -10   32    7 o   41.470   10.209   20.971   9.6394   20.404   14.068   21.473   13.234   41.541   13.168   42.208   12.669 -0.6666451 18.27293 
1 1 1  -10   32    8 o  108.754   7.1176  137.835   17.648  102.450   26.621  165.579   23.572   91.844   13.007  118.774   8.7177 -26.93036 15.65831 
1 1 1  -10   32    9 f   11.427   5.7279 -18.4267   6.4454 -11.6070   10.714 -22.2945   8.0687   19.499   9.1983   12.932   6.4715 6.566438 11.24677 
1 1 1  -10   32   11 o   72.680   13.974   66.019   22.437   66.019   22.437   0.0000   0.0000   72.680   13.974  ?   ?  0.000000 13.97368 
1 1 1  -10   32   12 o   61.695   12.838   47.504   17.565   47.504   17.565   0.0000   0.0000   61.695   12.838  ?   ?  0.000000 12.83769 
1 1 1  -10   32   13 o   69.924   7.0778   57.602   11.189   69.795   19.445   51.565   13.682   75.478   11.609   65.443   9.3881 10.03493 14.93019 
1 1 1  -10   32   14 o   78.894   7.0445   73.273   12.607   87.459   21.971   66.310   15.393   84.465   11.657   74.316   9.2338 10.14806 14.87124 
1 1 1  -10   32   15 o   57.247   7.5496   39.078   9.6664   49.954   17.880   34.586   11.490   62.894   12.836   53.113   9.7980 9.781017 16.14808 
1 1 1  -10   32   16 o   24.238   9.0249   5.5235   6.7073   0.0000   0.0000   5.5235   6.7073  ?   ?    24.238   9.0249 0.000000 9.024867 
1 1 1  -10   32   17 f   19.099   8.0114   0.8971   5.9153   6.7815   13.270  -0.5621   6.6081   30.757   12.344   19.007   8.2318 11.74951 14.83692 
1 1 1  -10   32   18 o   75.448   14.096   73.391   23.483   73.391   23.483   0.0000   0.0000   75.448   14.096  ?   ?  0.000000 14.09553 
1 1 1  -10   32   19 o   34.453   13.972   8.7761   17.197   8.7761   17.197   0.0000   0.0000   34.453   13.972  ?   ?  0.000000 13.97199 
1 1 1  -10   33    1 o   15.193   6.9577  -3.7893   5.4599  -3.1973   7.3362  -4.5243   8.1747   18.610   8.3368   19.119   8.6609 -0.5085163 12.02140 
1 1 1  -10   33    2 o   99.128   6.7661  114.239   15.283  105.455   23.010  121.174   20.445   94.172   10.857  101.607   8.8660 -7.435188 14.01715 
1 1 1  -10   33    3 o   74.015   7.5854   64.240   12.689   66.844   18.007   61.671   17.883   74.677   10.834   71.546   11.276 3.131058 15.63741 
1 1 1  -10   33    4 o   44.028   12.906   23.570   13.865   0.0000   0.0000   23.570   13.865  ?   ?    44.028   12.906 0.000000 12.90556 
1 1 1  -10   33    5 o   77.757   10.385   72.298   18.049   0.0000   0.0000   72.298   18.049  ?   ?    77.757   10.385 0.000000 10.38515 
1 1 1  -10   33    6 o   69.446   8.2962   57.032   12.947   41.363   19.297   69.860   17.459   57.399   14.625   76.403   10.225 -19.00366 17.84503 
1 1 1  -10   33    7 o   49.492   9.4436   29.675   10.324   31.508   14.928   27.995   14.293   50.324   12.886   47.513   12.826 2.810799 18.18069 
1 1 1  -10   33    8 o  116.907   7.0833  159.561   18.894  141.558   28.458  173.753   25.267  108.415   11.632  121.291   9.1548 -12.87656 14.80248 
1 1 1  -10   33    9 o   35.281   10.892   14.861   9.6913   22.979   16.598   10.662   11.937   43.808   14.342   32.805   12.072 11.00395 18.74598 
1 1 1  -10   33   10 o   61.867   8.4427   45.694   11.662   34.670   20.208   51.198   14.280   52.299   15.645   65.104   9.8776 -12.80449 18.50197 
1 1 1  -10   33   11 o   76.310   14.622   73.815   24.648   73.815   24.648   0.0000   0.0000   76.310   14.622  ?   ?  0.000000 14.62172 
1 1 1  -10   33   12 o  128.691   12.188  202.377   35.530  202.377   35.530   0.0000   0.0000  128.691   12.188  ?   ?  0.000000 12.18847 
1 1 1  -10   33   13 o   87.193   12.122   93.928   23.575   93.928   23.575   0.0000   0.0000   87.193   12.122  ?   ?  0.000000 12.12185 
1 1 1  -10   33   14 o  112.168   6.9627  147.915   17.816  173.820   29.197  132.549   22.487  119.633   10.761  105.061   9.4371 14.57148 14.31281 
1 1 1  -10   33   15 o   26.499   9.4412   7.3977   7.2259  -9.4207   13.331   14.395   8.5986   23.104   10.685   34.275   10.194 -11.17092 14.76791 
1 1 1  -10   33   16 o   79.207   9.1705   75.790   16.344   0.0000   0.0000   75.790   16.344  ?   ?    79.207   9.1705 0.000000 9.170505 
1 1 1  -10   33   18 o   48.713   14.462   31.198   17.318   31.198   17.318   0.0000   0.0000   48.713   14.462  ?   ?  0.000000 14.46158 
1 1 1  -10   34    1 o  126.969   10.268  190.838   29.634  190.838   29.634   0.0000   0.0000  126.969   10.268  ?   ?  0.000000 10.26847 
1 1 1  -10   34    2 o   51.605   9.0437   32.028   10.309   31.529   13.989   32.620   15.250   50.504   12.217   51.264   12.969 -0.7599449 17.81739 
1 1 1  -10   34    3 f  130.418   7.0281  198.141   20.935  168.906   30.593  223.885   28.709  118.824   11.370  137.912   9.1321 -19.08789 14.58301 
1 1 1  -10   34    4 o  137.714   7.1644  221.162   22.540  195.616   33.993  241.208   30.113  127.652   11.748  143.044   9.2322 -15.39265 14.94134 
1 1 1  -10   34    5 o   62.993   11.361   48.538   15.802   0.0000   0.0000   48.538   15.802  ?   ?    62.993   11.361 0.000000 11.36083 
1 1 1  -10   34    6 o  100.141   9.6167  119.301   21.806   0.0000   0.0000  119.301   21.806  ?   ?   100.141   9.6167 0.000000 9.616659 
1 1 1  -10   34    7 o   73.746   7.7573   64.252   12.918   50.490   19.467   75.080   17.268   63.290   13.807   79.151   9.7207 -15.86187 16.88565 
1 1 1  -10   34    8 o  166.112   7.3702  322.956   27.996  283.725   42.096  354.069   37.489  153.012   12.099  172.780   9.5013 -19.76781 15.38403 
1 1 1  -10   34    9 o   40.479   10.701   20.284   10.079   15.409   16.248   23.334   12.850   38.327   14.087   43.284   12.346 -4.956627 18.73166 
1 1 1  -10   34   10 o  107.087   7.3583  134.902   17.954  117.112   28.860  146.135   22.932   96.955   13.337  110.735   9.1141 -13.77999 16.15405 
1 1 1  -10   34   11 o  127.027   7.4148  189.907   21.498  202.906   34.869  181.936   27.306  128.714   11.954  123.163   9.7505 5.550354 15.42627 
1 1 1  -10   34   12 o  123.549   12.204  188.306   34.114  188.306   34.114   0.0000   0.0000  123.549   12.204  ?   ?  0.000000 12.20389 
1 1 1  -10   34   13 o  108.849   7.2135  139.785   17.898  132.168   28.745  144.609   22.873  103.031   12.421  109.772   9.1732 -6.741783 15.44083 
1 1 1  -10   34   14 o   65.232   7.6856   50.853   11.273   48.914   19.115   51.887   13.958   61.358   13.911   65.171   9.6328 -3.813164 16.92061 
1 1 1  -10   34   15 o   89.249   7.2370   94.349   14.680  112.017   24.647   84.635   18.275   95.066   11.546   83.414   9.7400 11.65118 15.10533 
1 1 1  -10   34   16 o   41.572   13.901   21.496   15.570   21.496   15.570   0.0000   0.0000   41.572   13.901  ?   ?  0.000000 13.90129 
1 1 1  -10   35    1 o   71.118   10.613   61.153   16.773   61.153   16.773   0.0000   0.0000   71.118   10.613  ?   ?  0.000000 10.61254 
1 1 1  -10   35    2 o   12.614   6.2188 -13.7890   6.4300 -13.7890   6.4300   0.0000   0.0000   12.614   6.2188  ?   ?  0.000000 6.218793 
1 1 1  -10   35    3 o   71.209   8.1680   60.126   13.093   55.501   19.789   63.727   17.460   66.593   13.427   72.464   10.844 -5.870094 17.25857 
1 1 1  -10   35    4 o  123.379   7.1689  178.156   20.189  164.083   30.530  189.092   26.914  116.472   11.588  126.219   9.3685 -9.746712 14.90104 
1 1 1  -10   35    5 o   81.301   7.6428   77.993   14.077   72.034   21.542   82.435   18.598   76.205   12.784   82.791   10.001 -6.586540 16.23108 
1 1 1  -10   35    6 o  140.880   9.5830  236.327   30.765   0.0000   0.0000  236.327   30.765  ?   ?   140.880   9.5830 0.000000 9.583022 
1 1 1  -10   35    7 o   59.853   11.983   44.720   15.868   0.0000   0.0000   44.720   15.868  ?   ?    59.853   11.983 0.000000 11.98299 
1 1 1  -10   35    8 o   81.517   7.4182   78.529   13.711   65.039   20.872   88.770   18.185   71.839   13.158   85.969   9.3790 -14.12996 16.15897 
1 1 1  -10   35    9 o   53.713   9.0418   35.097   10.739   49.849   16.617   24.519   14.071   63.115   11.922   44.097   13.022 19.01748 17.65478 
1 1 1  -10   35   10 o   91.313   7.5785   98.776   15.721   90.724   25.565  103.672   19.937   84.532   13.658   92.721   9.5142 -8.189354 16.64505 
1 1 1  -10   35   11 o   98.471   7.4467  114.789   16.686  125.197   27.382  108.642   21.044  100.339   12.152   94.678   9.8391 5.661430 15.63544 
1 1 1  -10   35   12 o   64.637   8.4884   50.411   12.274   64.070   21.559   43.861   14.930   70.419   13.848   59.056   11.441 11.36324 17.96335 
1 1 1  -10   35   13 o   27.331   11.173   4.3084   11.104   4.3084   11.104   0.0000   0.0000   27.331   11.173  ?   ?  0.000000 11.17322 
1 1 1  -10   35   14 o   73.493   7.7282   64.582   12.826   94.534   21.243   47.401   16.089   87.491   10.822   61.101   11.915 26.39016 16.09585 
1 1 1  -10   35   15 o   77.006   13.504   76.761   22.970   76.761   22.970   0.0000   0.0000   77.006   13.504  ?   ?  0.000000 13.50370 
1 1 1  -10   35   16 o   90.081   13.095  104.601   26.251  104.601   26.251   0.0000   0.0000   90.081   13.095  ?   ?  0.000000 13.09504 
1 1 1  -10   36    1 o   69.475   7.3878   57.045   11.586   60.805   16.283   53.189   16.490   70.784   10.339   65.751   11.350 5.033440 15.35361 
1 1 1  -10   36    2 o   57.435   12.931   41.629   16.614   41.629   16.614   0.0000   0.0000   57.435   12.931  ?   ?  0.000000 12.93096 
1 1 1  -10   36    3 o   28.928   12.083   3.1299   13.369   3.1299   13.369   0.0000   0.0000   28.928   12.083  ?   ?  0.000000 12.08275 
1 1 1  -10   36    4 o   58.180   9.0173   40.934   11.638   32.778   17.808   47.013   15.375   50.568   14.570   61.612   11.302 -11.04430 18.43942 
1 1 1  -10   36    5 f  103.898   7.2098  127.074   17.066  135.982   26.024  120.353   22.605  105.773   10.888   99.898   10.005 5.875031 14.78682 
1 1 1  -10   36    6 o  101.258   7.2915  120.919   16.812  102.407   25.884  134.428   22.112   90.525   12.832  105.939   9.1957 -15.41411 15.78683 
1 1 1  -10   36    7 o   46.652   12.925   27.784   14.299   0.0000   0.0000   27.784   14.299  ?   ?    46.652   12.925 0.000000 12.92492 
1 1 1  -10   36    8 o  148.928   9.8273  267.378   33.364   0.0000   0.0000  267.378   33.364  ?   ?   148.928   9.8273 0.000000 9.827300 
1 1 1  -10   36    9 o   90.663   7.4250   97.481   15.297  113.173   23.873   86.550   19.925   95.875   11.065   83.961   10.587 11.91408 15.31347 
1 1 1  -10   36   10 o   49.743   9.6123   30.631   10.564   56.497   17.353   15.397   13.317   67.017   11.721   36.497   12.834 30.52050 17.38140 
1 1 1  -10   36   11 o   63.574   8.5179   48.896   12.102   71.334   20.359   36.635   15.049   75.150   12.238   53.351   12.521 21.79935 17.50873 
1 1 1  -10   36   12 o   36.369   11.002   16.457   9.9525  -1.3649   19.106   23.094   11.659   31.170   13.736   42.557   11.625 -11.38711 17.99431 
1 1 1  -10   36   14 o   74.968   13.604   73.569   22.519   73.569   22.519   0.0000   0.0000   74.968   13.604  ?   ?  0.000000 13.60394 
1 1 1  -10   37    1 o   85.423   7.5091   86.353   14.555  101.200   21.227   73.177   19.997   91.320   10.320   76.867   11.718 14.45303 15.61491 
1 1 1  -10   37    2 o   87.821   7.5882   91.369   15.127  100.458   22.787   84.207   20.227   90.454   11.230   82.874   10.912 7.580338 15.65833 
1 1 1  -10   37    3 o   23.616   10.427  -2.3246   11.061  -2.3246   11.061   0.0000   0.0000   23.616   10.427  ?   ?  0.000000 10.42689 
1 1 1  -10   37    4 o   78.106   12.398   76.588   21.459   76.588   21.459   0.0000   0.0000   78.106   12.398  ?   ?  0.000000 12.39813 
1 1 1  -10   37    5 o   51.239   9.5251   32.359   10.777   40.166   16.525   26.582   14.216   55.794   13.138   45.538   12.985 10.25574 18.47213 
1 1 1  -10   37    6 o   94.797   9.9019  109.310   21.201   0.0000   0.0000  109.310   21.201  ?   ?    94.797   9.9019 0.000000 9.901911 
1 1 1  -10   37    7 o  102.857   7.4058  125.470   17.346  118.551   26.222  130.854   23.129   97.396   11.997  103.752   9.8420 -6.356232 15.51789 
1 1 1  -10   37    8 o   51.196   12.477   33.810   14.508   0.0000   0.0000   33.810   14.508  ?   ?    51.196   12.477 0.000000 12.47726 
1 1 1  -10   37    9 o   95.572   9.8778  111.437   21.330   0.0000   0.0000  111.437   21.330  ?   ?    95.572   9.8778 0.000000 9.877757 
1 1 1  -10   37   10 o   89.177   7.6535   94.897   15.495  112.706   25.386   84.322   19.562   94.713   11.958   82.568   10.577 12.14424 15.96462 
1 1 1  -10   37   11 o   30.911   10.791   10.874   9.4034   27.106   16.559   3.1473   11.424   45.496   14.268   26.763   11.173 18.73334 18.12263 
1 1 1  -10   37   12 o   35.729   14.435   10.888   18.277   10.888   18.277   0.0000   0.0000   35.729   14.435  ?   ?  0.000000 14.43468 
1 1 1  -10   37   13 o   37.624   13.433   16.999   14.636   16.999   14.636   0.0000   0.0000   37.624   13.433  ?   ?  0.000000 13.43309 
1 1 1  -10   38    1 o   56.447   9.0588   38.934   11.326   50.136   16.294   28.463   15.753   63.060   11.702   46.872   13.761 16.18789 18.06411 
1 1 1  -10   38    2 o   85.332   7.7336   86.823   14.964   74.910   22.461   96.330   20.066   76.419   13.304   88.792   10.034 -12.37273 16.66371 
1 1 1  -10   38    3 o   22.853   10.422  -6.2840   12.085  -6.2840   12.085   0.0000   0.0000   22.853   10.422  ?   ?  0.000000 10.42194 
1 1 1  -10   38    4 o   25.704   11.332  -1.9438   13.020  -1.9438   13.020   0.0000   0.0000   25.704   11.332  ?   ?  0.000000 11.33230 
1 1 1  -10   38    5 o   96.073   11.851  115.698   25.548  115.698   25.548   0.0000   0.0000   96.073   11.851  ?   ?  0.000000 11.85085 
1 1 1  -10   38    6 o   71.157   8.0761   60.933   12.941   57.997   19.989   63.052   16.980   66.712   13.534   71.161   10.743 -4.449280 17.27927 
1 1 1  -10   38    7 o   21.723   9.3489   0.0549   8.4184  -7.2704   12.285   6.5394   11.559   22.626   10.389   29.039   11.565 -6.412991 15.54658 
1 1 1  -10   38    8 f   86.224   7.5314   88.804   14.738   92.745   22.218   85.708   19.694   85.880   11.580   83.116   10.575 2.764168 15.68224 
1 1 1  -10   38    9 o   36.946   12.729   16.535   13.063   0.0000   0.0000   16.535   13.063  ?   ?    36.946   12.729 0.000000 12.72853 
1 1 1  -10   38   10 o   67.836   11.983   59.166   17.953   0.0000   0.0000   59.166   17.953  ?   ?    67.836   11.983 0.000000 11.98291 
1 1 1  -10   38   12 o   26.563   12.077  -5.9287   16.069  -5.9287   16.069   0.0000   0.0000   26.563   12.077  ?   ?  0.000000 12.07666 
1 1 1  -10   39    1 o   75.355   12.866   73.103   21.429   73.103   21.429   0.0000   0.0000   75.355   12.866  ?   ?  0.000000 12.86613 
1 1 1  -10   39    2 o   39.862   10.489   20.150   9.7131   32.149   13.822   8.4433   13.652   49.796   12.205   31.713   12.589 18.08338 17.53397 
1 1 1  -10   39    3 o   74.175   12.816   70.877   21.005   70.877   21.005   0.0000   0.0000   74.175   12.816  ?   ?  0.000000 12.81590 
1 1 1  -10   39    4 o   90.969   7.5187   98.818   15.540  117.783   23.816   84.757   20.506   97.358   10.855   82.260   11.162 15.09826 15.57008 
1 1 1  -10   39    5 o   20.831   9.7570 -10.1225   11.685 -10.1225   11.685   0.0000   0.0000   20.831   9.7570  ?   ?  0.000000 9.757047 
1 1 1  -10   39    6 o   52.770   14.162   37.452   17.488   37.452   17.488   0.0000   0.0000   52.770   14.162  ?   ?  0.000000 14.16232 
1 1 1  -10   39    7 o  103.549   7.5829  128.433   17.876  114.723   27.092  139.004   23.789   94.164   12.888  106.191   9.8855 -12.02708 16.24276 
1 1 1  -10   39    8 o   47.888   10.715   29.430   11.468   12.538   16.053   47.038   16.389   35.233   13.753   59.975   12.332 -24.74245 18.47225 
1 1 1  -10   39    9 o   44.267   11.110   25.430   11.255   7.0015   16.198   42.635   15.651   32.220   13.366   56.932   12.348 -24.71203 18.19652 
1 1 1  -10   40    1 o   20.827   9.2269  -1.9858   8.7331   9.8824   13.097 -11.4869   11.718   32.118   12.454   20.357   9.6084 11.76030 15.73008 
1 1 1  -10   40    2 o   20.005   8.9380  -2.6267   8.3728 -13.0554   11.805   7.9300   11.877   19.929   9.4756   30.004   11.795 -10.07439 15.12947 
1 1 1  -10   40    3 o   39.102   11.251   19.652   10.626   11.503   14.815   28.286   15.249   34.043   13.233   46.053   13.544 -12.01079 18.93570 
1 1 1  -10   40    4 o   76.268   13.008   76.289   21.928   76.289   21.928   0.0000   0.0000   76.268   13.008  ?   ?  0.000000 13.00790 
1 1 1  -10   40    5 o   40.475   11.395   21.300   11.019   22.136   15.840   20.516   15.339   41.259   14.022   40.037   13.793 1.222420 19.66848 
1 1 1  -10   40    6 o   27.259   11.667   2.1100   12.979   2.1100   12.979   0.0000   0.0000   27.259   11.667  ?   ?  0.000000 11.66733 
1 1 1  -10   40    7 o   49.794   14.362   34.258   17.296   34.258   17.296   0.0000   0.0000   49.794   14.362  ?   ?  0.000000 14.36228 
1 1 1  -10   40    8 o   63.723   8.8046   50.230   12.519   57.578   18.961   44.552   16.668   65.646   13.059   57.628   12.935 8.017277 18.38063 
1 1 1  -10   40    9 o   53.940   14.221   40.208   17.832   40.208   17.832   0.0000   0.0000   53.940   14.221  ?   ?  0.000000 14.22118 
1 1 1  -10   40   10 o   36.244   14.306   13.589   17.538   13.589   17.538   0.0000   0.0000   36.244   14.306  ?   ?  0.000000 14.30635 
1 1 1  -10   41    1 o   55.649   14.359   42.867   18.441   0.0000   0.0000   42.867   18.441  ?   ?    55.649   14.359 0.000000 14.35932 
1 1 1  -10   41    2 o   36.923   13.904   15.903   16.014   0.0000   0.0000   15.903   16.014  ?   ?    36.923   13.904 0.000000 13.90424 
1 1 1  -10   41    3 o   43.865   11.333   25.300   11.477   21.760   16.447   28.661   16.024   40.786   14.269   45.715   13.987 -4.928734 19.98093 
1 1 1  -10   41    4 o   20.974   9.3558  -2.3236   9.1345   1.0955   12.678  -6.0152   13.173   26.360   11.409   23.682   10.831 2.677938 15.73138 
1 1 1  -10   41    5 o   18.854   8.7273  -6.1583   8.9220  -9.3336   12.591  -2.9559   12.645   21.851   10.200   24.410   10.939 -2.558586 14.95686 
1 1 1  -10   41    6 o   25.055   10.096   4.5892   8.9162   27.486   12.492 -19.1907   12.730   45.455   11.864   19.059   9.2564 26.39598 15.04745 
1 1 1  -10   41    7 o   46.711   14.339   30.237   16.823   30.237   16.823   0.0000   0.0000   46.711   14.339  ?   ?  0.000000 14.33872 
1 1 1  -10   42    1 o   26.328   10.830   4.5557   10.515   2.2469   14.318   7.2581   15.491   28.127   12.149   31.426   13.057 -3.298967 17.83470 
1 1 1  -10   42    2 o   33.273   12.867   11.932   13.951   0.0000   0.0000   11.932   13.951  ?   ?    33.273   12.867 0.000000 12.86726 
1 1 1  -10   42    3 o   56.945   13.827   45.047   17.868   0.0000   0.0000   45.047   17.868  ?   ?    56.945   13.827 0.000000 13.82717 
1 1 1  -10   42    4 o   49.472   10.791   31.946   11.893   39.357   17.441   25.506   16.259   53.015   14.105   43.112   14.199 9.903358 20.01374 
1 1 1  -10   43    1 f   47.705   10.709   29.894   11.423   28.615   16.502   31.070   15.828   45.050   14.260   47.025   13.790 -1.975166 19.83729 
1 1 1   -9  -49    1 o   27.276   10.985   12.450   10.549   24.072   15.200   1.6512   14.652   33.066   13.231   23.285   10.913 9.780678 17.15117 
1 1 1   -9  -49    2 o   19.160   9.0115  -2.8617   10.146   14.316   13.302 -26.7626   15.690   28.068   11.906   17.671   8.8686 10.39688 14.84577 
1 1 1   -9  -49    3 o   16.840   8.1565  -8.5686   9.7111   0.0001   13.814 -16.9419   13.655   22.199   10.464   17.918   8.8753 4.280781 13.72073 
1 1 1   -9  -49    4 o   22.903   10.772   1.7155   14.494   0.0000   0.0000   1.7155   14.494  ?   ?    22.903   10.772 0.000000 10.77168 
1 1 1   -9  -49    5 o   30.026   12.897   20.409   15.960   0.0000   0.0000   20.409   15.960  ?   ?    30.026   12.897 0.000000 12.89668 
1 1 1   -9  -49    6 o   22.013   9.9607   3.9421   10.776   3.9421   10.776   0.0000   0.0000   22.013   9.9607  ?   ?  0.000000 9.960673 
1 1 1   -9  -49    7 o   19.044   8.7285   0.3804   8.6170   0.5659   10.510  -0.0000   15.052   20.336   9.4337   22.234   10.607 -1.898151 14.19547 
1 1 1   -9  -48    1 o   21.711   10.320  -4.2557   13.979  -4.2557   13.979   0.0000   0.0000   21.711   10.320  ?   ?  0.000000 10.31968 
1 1 1   -9  -48    2 o   27.724   10.692   12.239   9.6132   0.0005   12.304   31.414   15.402   22.054   10.223   38.616   13.781 -16.56195 17.15854 
1 1 1   -9  -48    3 o   40.228   11.507   28.057   11.146   20.478   15.073   37.204   16.558   31.818   13.014   41.089   14.321 -9.271578 19.35103 
1 1 1   -9  -48    4 o   28.177   11.090   13.348   10.512  -2.7115   14.027   33.919   15.875   21.884   10.383   39.243   13.993 -17.35934 17.42434 
1 1 1   -9  -48    6 o   35.993   14.188   31.935   17.229   0.0000   0.0000   31.935   17.229  ?   ?    35.993   14.188 0.000000 14.18834 
1 1 1   -9  -48    7 o   27.234   12.208   13.108   15.758   0.0000   0.0000   13.108   15.758  ?   ?    27.234   12.208 0.000000 12.20778 
1 1 1   -9  -48    8 o   26.255   10.941   11.700   10.923   2.7734   14.614   23.001   16.443   23.149   10.865   31.060   13.208 -7.911270 17.10278 
1 1 1   -9  -48    9 o   28.596   11.176   15.408   10.611   24.543   13.908   2.6863   16.414   32.935   12.817   23.521   11.180 9.414331 17.00806 
1 1 1   -9  -48   10 o   21.969   9.9964   3.9275   11.040   3.9275   11.040   0.0000   0.0000   21.969   9.9964  ?   ?  0.000000 9.996422 
1 1 1   -9  -48   11 o   18.179   8.6890  -4.5139   10.199  -4.5139   10.199   0.0000   0.0000   18.179   8.6890  ?   ?  0.000000 8.689038 
1 1 1   -9  -48   12 o   18.317   8.9506  -9.0838   12.424  -9.0838   12.424   0.0000   0.0000   18.317   8.9506  ?   ?  0.000000 8.950619 
1 1 1   -9  -47    1 o   23.558   10.153   4.5129   9.9573 -11.3791   12.158   36.893   17.354   19.002   9.1849   43.214   14.677 -24.21210 17.31381 
1 1 1   -9  -47    2 o   21.600   9.9592  -1.5624   11.453  -1.5624   11.453   0.0000   0.0000   21.600   9.9592  ?   ?  0.000000 9.959201 
1 1 1   -9  -47    3 o   23.913   10.412   4.7188   10.692   4.7188   10.692   0.0000   0.0000   23.913   10.412  ?   ?  0.000000 10.41239 
1 1 1   -9  -47    4 o   29.320   10.927   13.395   9.8363   2.1106   12.515   31.632   15.910   23.568   10.692   39.914   14.029 -16.34583 17.63901 
1 1 1   -9  -47    5 o   18.692   8.6234  -2.2203   8.6038  -8.4944   10.526   10.407   14.933   18.137   8.7109   27.824   12.206 -9.687180 14.99577 
1 1 1   -9  -47    6 o   56.808   15.214   65.793   20.209   0.0000   0.0000   65.793   20.209  ?   ?    56.808   15.214 0.000000 15.21432 
1 1 1   -9  -47    7 o   29.120   12.744   14.526   16.192   0.0000   0.0000   14.526   16.192  ?   ?    29.120   12.744 0.000000 12.74433 
1 1 1   -9  -47    8 o   47.415   11.234   37.452   12.023   49.201   16.399   23.798   17.679   49.924   13.846   32.651   13.782 17.27230 19.53567 
1 1 1   -9  -47    9 o   38.145   11.862   26.678   11.469   39.713   15.511   10.954   17.036   43.461   13.833   27.120   12.370 16.34093 18.55738 
1 1 1   -9  -47   10 o   43.808   14.801   45.432   17.647   45.432   17.647   0.0000   0.0000   43.808   14.801  ?   ?  0.000000 14.80056 
1 1 1   -9  -47   11 o   17.375   8.3725  -7.1713   9.9134 -17.6261   12.870   8.0832   15.546   17.161   8.5203   25.251   11.628 -8.090485 14.41584 
1 1 1   -9  -47   12 o   24.734   11.247   8.3150   13.945   8.3150   13.945   0.0000   0.0000   24.734   11.247  ?   ?  0.000000 11.24693 
1 1 1   -9  -47   13 o   35.484   13.783   32.362   16.063   32.362   16.063   0.0000   0.0000   35.484   13.783  ?   ?  0.000000 13.78343 
1 1 1   -9  -47   14 o   22.318   10.410   3.3703   13.077   3.3703   13.077   0.0000   0.0000   22.318   10.410  ?   ?  0.000000 10.41042 
1 1 1   -9  -46    1 o   0.0000   0.0000 -24.9065   2.9889 -24.1380   3.0967 -35.3747   11.429   0.0000   0.0000   13.884   7.0394 -13.88431 7.039444 
1 1 1   -9  -46    2 o   11.239   5.6584 -18.7424   6.6498 -18.7424   6.6498   0.0000   0.0000   11.239   5.6584  ?   ?  0.000000 5.658431 
1 1 1   -9  -46    3 o   15.997   7.6978  -9.1820   8.3119  -9.1820   8.3119   0.0000   0.0000   15.997   7.6978  ?   ?  0.000000 7.697818 
1 1 1   -9  -46    4 o   15.196   7.3954 -11.2981   8.2412 -11.2981   8.2412   0.0000   0.0000   15.196   7.3954  ?   ?  0.000000 7.395396 
1 1 1   -9  -46    6 o   31.517   11.342   15.530   10.456   22.893   13.850   5.7737   15.944   36.073   13.044   27.112   12.206 8.961329 17.86430 
1 1 1   -9  -46    7 o   22.968   10.568  -0.5235   12.800  -0.5235   12.800   0.0000   0.0000   22.968   10.568  ?   ?  0.000000 10.56765 
1 1 1   -9  -46    8 o   38.231   14.484   30.067   17.438   0.0000   0.0000   30.067   17.438  ?   ?    38.231   14.484 0.000000 14.48429 
1 1 1   -9  -46    9 f   40.620   11.970   28.123   11.900   24.407   16.095   32.604   17.675   35.054   13.745   39.056   14.629 -4.002419 20.07286 
1 1 1   -9  -46   10 o   36.584   11.916   23.467   11.466   22.433   15.363   24.767   17.228   33.711   13.364   34.357   13.965 -0.6455803 19.32922 
1 1 1   -9  -46   11 o   32.904   12.009   19.800   11.777   11.829   15.600   30.361   17.958   27.896   12.347   36.213   14.418 -8.317581 18.98218 
1 1 1   -9  -46   12 o   40.269   12.060   29.627   12.003   24.903   16.039   35.642   18.097   33.557   13.535   38.202   14.686 -4.644932 19.97180 
1 1 1   -9  -46   13 o   25.671   11.073   9.8120   11.861   9.8120   11.861   0.0000   0.0000   25.671   11.073  ?   ?  0.000000 11.07279 
1 1 1   -9  -46   14 o   17.601   8.6180 -11.5295   11.689 -11.5295   11.689   0.0000   0.0000   17.601   8.6180  ?   ?  0.000000 8.617959 
1 1 1   -9  -46   15 o   20.161   9.6330  -3.3179   12.514  -3.3179   12.514   0.0000   0.0000   20.161   9.6330  ?   ?  0.000000 9.633002 
1 1 1   -9  -45    1 o   35.169   13.031   19.068   13.950   19.068   13.950   0.0000   0.0000   35.169   13.031  ?   ?  0.000000 13.03054 
1 1 1   -9  -45    2 f   16.901   8.0144  -7.3069   8.3335 -10.3457   9.6104   1.9039   16.732   17.314   8.3176   27.244   12.361 -9.929985 14.89914 
1 1 1   -9  -45    3 o   24.224   10.277   4.4203   9.9138  -5.4594   11.851   27.444   18.092   21.174   9.8878   39.378   14.790 -18.20445 17.79044 
1 1 1   -9  -45    4 o   27.273   12.107   4.7065   15.109   0.0000   0.0000   4.7065   15.109  ?   ?    27.273   12.107 0.000000 12.10670 
1 1 1   -9  -45    5 o   24.563   10.894   2.5169   12.206   2.5169   12.206   0.0000   0.0000   24.563   10.894  ?   ?  0.000000 10.89387 
1 1 1   -9  -45    6 o   30.453   11.355   13.470   10.626   12.671   14.086   14.525   16.186   30.419   12.526   31.752   13.281 -1.332678 18.25632 
1 1 1   -9  -45    7 o   21.097   9.4484   0.0955   9.4171   8.1682   12.106 -12.2727   14.985   27.143   11.428   21.295   10.269 5.848740 15.36418 
1 1 1   -9  -45    8 o   23.820   10.234   4.3822   10.058  -2.0559   13.342   12.855   15.306   23.089   10.682   30.342   12.816 -7.253778 16.68440 
1 1 1   -9  -45    9 o   34.744   13.991   21.853   17.110   0.0000   0.0000   21.853   17.110  ?   ?    34.744   13.991 0.000000 13.99144 
1 1 1   -9  -45   10 o   50.161   15.379   49.819   19.361   0.0000   0.0000   49.819   19.361  ?   ?    50.161   15.379 0.000000 15.37944 
1 1 1   -9  -45   11 o   27.216   10.993   10.105   10.598   8.3990   13.857   12.509   16.449   27.196   11.848   29.650   12.913 -2.453899 17.52455 
1 1 1   -9  -45   12 o   35.369   11.879   21.376   11.368   19.037   15.069   24.466   17.319   32.433   13.106   34.862   14.063 -2.429180 19.22312 
1 1 1   -9  -45   13 o   56.880   9.8090   48.137   12.329   53.271   15.846   40.261   19.625   55.531   12.721   41.515   15.441 14.01542 20.00652 
1 1 1   -9  -45   14 o   17.148   8.1578  -5.9330   8.7748   5.9038   12.371 -17.9191   12.448   24.566   10.927   17.214   8.5170 7.352495 13.85431 
1 1 1   -9  -45   15 o   27.520   12.024   12.440   14.363   12.440   14.363   0.0000   0.0000   27.520   12.024  ?   ?  0.000000 12.02412 
1 1 1   -9  -45   16 o   33.114   13.459   25.618   15.998   25.618   15.998   0.0000   0.0000   33.114   13.459  ?   ?  0.000000 13.45866 
1 1 1   -9  -44    1 o   35.081   13.583   17.211   15.562   0.0000   0.0000   17.211   15.562  ?   ?    35.081   13.583 0.000000 13.58337 
1 1 1   -9  -44    2 o   22.837   9.6102   3.1648   8.5551   2.8752   10.553   3.7202   14.611   24.329   10.469   27.536   12.077 -3.207169 15.98273 
1 1 1   -9  -44    3 o   31.765   10.761   13.858   9.3290   14.970   11.906   12.090   15.015   32.876   12.063   31.761   12.989 1.115513 17.72673 
1 1 1   -9  -44    4 o   26.865   10.420   8.2867   9.1681   12.650   11.638   1.1507   14.884   31.008   11.813   26.417   11.851 4.591217 16.73285 
1 1 1   -9  -44    5 o   32.322   11.560   14.694   10.844  -0.4906   14.582   33.477   16.219   25.462   11.548   45.231   14.112 -19.76835 18.23429 
1 1 1   -9  -44    6 o   18.881   9.0425 -10.8644   11.166 -10.8644   11.166   0.0000   0.0000   18.881   9.0425  ?   ?  0.000000 9.042503 
1 1 1   -9  -44    7 f   18.768   8.8165  -6.4334   9.6600 -18.9047   12.561   11.618   15.112   18.047   8.8566   30.813   12.857 -12.76576 15.61181 
1 1 1   -9  -44    8 o   53.896   9.8210   40.440   11.687   50.121   16.961   31.687   16.127   55.905   13.407   42.901   14.142 13.00342 19.48689 
1 1 1   -9  -44    9 o   32.795   11.579   16.195   10.847   27.268   14.309   1.2357   16.631   40.314   13.322   26.593   12.165 13.72087 18.04062 
1 1 1   -9  -44   10 f   27.494   12.265   5.4268   15.704   0.0000   0.0000   5.4268   15.704  ?   ?    27.494   12.265 0.000000 12.26537 
1 1 1   -9  -44   11 o   20.407   9.9284 -15.2287   14.821   0.0000   0.0000 -15.2287   14.821  ?   ?    20.407   9.9284 0.000000 9.928397 
1 1 1   -9  -44   12 o   16.526   7.9608  -9.5536   8.9454  -3.0997   11.186 -21.0008   14.898   21.012   9.7425   19.129   9.4373 1.883345 13.56390 
1 1 1   -9  -44   13 o   34.135   11.812   19.103   11.255   26.035   14.786   9.5513   17.356   37.714   13.498   28.903   12.894 8.811131 18.66655 
1 1 1   -9  -44   14 o   26.058   10.843   8.2992   10.708   5.7726   13.991   11.872   16.638   26.036   11.598   29.368   12.884 -3.331905 17.33522 
1 1 1   -9  -44   15 o   34.624   11.946   20.696   11.508   21.162   15.037   20.038   17.880   33.543   13.245   32.456   13.787 1.087914 19.11799 
1 1 1   -9  -44   16 o   52.682   14.683   55.499   18.394   55.499   18.394   0.0000   0.0000   52.682   14.683  ?   ?  0.000000 14.68337 
1 1 1   -9  -44   17 o   18.211   8.8690 -11.1941   11.908 -11.1941   11.908   0.0000   0.0000   18.211   8.8690  ?   ?  0.000000 8.869003 
1 1 1   -9  -43    1 f   47.119   14.188   33.267   16.580   0.0000   0.0000   33.267   16.580  ?   ?    47.119   14.188 0.000000 14.18838 
1 1 1   -9  -43    2 o   12.181   6.1006 -19.1362   7.2363 -26.5645   8.5729  -0.7272   13.496   12.463   6.2931   25.411   11.351 -12.94821 12.97858 
1 1 1   -9  -43    3 o   17.656   8.2801  -6.7777   8.4578 -16.9145   10.344   13.670   14.691   16.642   8.1397   33.475   13.130 -16.83287 15.44845 
1 1 1   -9  -43    4 o   32.394   11.356   13.857   10.420   12.788   13.588   15.385   16.236   32.446   12.656   34.777   13.753 -2.331642 18.69036 
1 1 1   -9  -43    5 o   34.415   11.582   16.325   10.806   17.186   14.475   15.240   16.242   35.353   13.239   34.517   13.722 0.8351135 19.06735 
1 1 1   -9  -43    6 o   36.896   11.668   19.367   11.051   21.172   14.696   17.016   16.765   37.859   13.467   35.394   13.982 2.464420 19.41287 
1 1 1   -9  -43    7 o   37.674   13.746   21.339   15.428   21.339   15.428   0.0000   0.0000   37.674   13.746  ?   ?  0.000000 13.74607 
1 1 1   -9  -43    8 o   21.308   9.9906  -7.3317   12.304  -7.3317   12.304   0.0000   0.0000   21.308   9.9906  ?   ?  0.000000 9.990572 
1 1 1   -9  -43    9 o   31.309   11.617   13.334   11.096   1.4785   14.776   28.665   16.802   26.392   11.826   41.615   14.431 -15.22281 18.65797 
1 1 1   -9  -43   10 o   48.596   10.526   33.411   11.386   29.799   16.312   36.842   15.900   42.189   14.230   47.634   13.780 -5.444252 19.80828 
1 1 1   -9  -43   11 o   23.754   10.826  -1.2448   13.016   0.0000   0.0000  -1.2448   13.016  ?   ?    23.754   10.826 0.000000 10.82644 
1 1 1   -9  -43   12 o   32.151   13.615   14.299   17.344   0.0000   0.0000   14.299   17.344  ?   ?    32.151   13.615 0.000000 13.61457 
1 1 1   -9  -43   13 o   38.007   11.413   22.349   10.738   22.905   13.300   21.307   18.200   37.157   12.841   35.150   14.329 2.006760 19.24146 
1 1 1   -9  -43   14 o   19.904   9.0398  -1.3595   8.9755   2.5432   12.429  -5.6124   12.975   24.364   10.887   21.617   10.174 2.747511 14.90156 
1 1 1   -9  -43   15 f   18.630   8.7064  -4.5188   9.2162 -13.3380   11.117   14.869   16.482   17.622   8.5791   31.160   13.237 -13.53842 15.77369 
1 1 1   -9  -43   16 o   27.688   9.9520   11.055   8.0473  -0.0000   14.107   16.388   9.7978   23.948   11.046   32.244   11.026 -8.296309 15.60736 
1 1 1   -9  -43   17 o   32.733   13.096   19.317   14.888   19.317   14.888   0.0000   0.0000   32.733   13.096  ?   ?  0.000000 13.09609 
1 1 1   -9  -43   18 o   20.631   9.4973  -1.0536   10.357  -1.0536   10.357   0.0000   0.0000   20.631   9.4973  ?   ?  0.000000 9.497348 
1 1 1   -9  -43   19 o   25.508   11.222   7.9735   12.705   7.9735   12.705   0.0000   0.0000   25.508   11.222  ?   ?  0.000000 11.22216 
1 1 1   -9  -42    1 o   26.045   10.195   6.2719   8.8418   7.1878   10.937   4.5438   15.023   28.215   11.246   29.501   12.588 -1.286291 16.87957 
1 1 1   -9  -42    2 o   70.473   13.033   68.251   20.280   0.0000   0.0000   68.251   20.280  ?   ?    70.473   13.033 0.000000 13.03288 
1 1 1   -9  -42    3 o   27.754   10.600   8.0680   9.3875   9.6002   11.533   5.0591   16.162   30.124   11.685   30.329   13.001 -0.2047844 17.48093 
1 1 1   -9  -42    4 o   45.991   10.631   28.204   10.983   27.203   14.110   29.744   17.497   43.853   13.062   44.965   14.725 -1.112282 19.68364 
1 1 1   -9  -42    5 o   44.791   11.386   27.423   11.714   26.968   15.820   27.975   17.429   43.094   13.994   43.543   14.709 -0.4493866 20.30275 
1 1 1   -9  -42    6 o   55.679   10.408   41.099   12.797   40.792   17.504   41.452   18.755   52.433   14.211   52.225   14.922 0.2084694 20.60604 
1 1 1   -9  -42    7 o   42.117   14.859   26.637   17.859   0.0000   0.0000   26.637   17.859  ?   ?    42.117   14.859 0.000000 14.85858 
1 1 1   -9  -42    8 o   28.584   12.130   5.7221   13.816   5.7221   13.816   0.0000   0.0000   28.584   12.130  ?   ?  0.000000 12.12950 
1 1 1   -9  -42    9 o   58.301   13.604   50.481   17.848   50.481   17.848   0.0000   0.0000   58.301   13.604  ?   ?  0.000000 13.60355 
1 1 1   -9  -42   10 o   48.141   11.061   32.371   11.950   43.155   15.843   18.140   18.201   54.042   12.957   36.227   14.485 17.81507 19.43395 
1 1 1   -9  -42   11 o   38.330   11.897   21.461   11.543   23.965   15.141   17.985   17.837   39.376   13.697   35.685   14.315 3.691357 19.81199 
1 1 1   -9  -42   12 o   40.317   11.747   24.030   11.517   25.651   15.244   21.874   17.580   40.121   13.753   37.348   14.444 2.773216 19.94388 
1 1 1   -9  -42   13 o   40.249   14.022   26.773   15.873   0.0000   0.0000   26.773   15.873  ?   ?    40.249   14.022 0.000000 14.02224 
1 1 1   -9  -42   14 o   27.771   11.119   9.1969   10.741   13.436   13.924   2.9675   16.879   31.363   12.625   27.622   12.486 3.741432 17.75580 
1 1 1   -9  -42   15 o   20.995   8.7468   3.2595   6.9796   3.0127   10.803   3.4363   9.1443   23.852   10.425   22.896   9.7966 0.9564037 14.30563 
1 1 1   -9  -42   16 o   11.839   5.9235 -16.5997   6.7468 -15.2017   11.153 -17.4066   8.4729   17.313   8.4646   13.865   6.8889 3.448370 10.91362 
1 1 1   -9  -42   17 o   24.894   10.017   7.2619   8.7635   8.1824   13.622   6.6120   11.447   27.425   11.848   25.726   10.983 1.698799 16.15555 
1 1 1   -9  -42   18 o   41.003   10.419   25.473   9.8118   29.941   16.934   23.216   12.039   39.052   14.377   37.082   12.218 1.970253 18.86697 
1 1 1   -9  -42   19 o   41.129   14.854   35.438   17.952   35.438   17.952   0.0000   0.0000   41.129   14.854  ?   ?  0.000000 14.85363 
1 1 1   -9  -42   20 o   37.450   14.292   29.991   17.056   29.991   17.056   0.0000   0.0000   37.450   14.292  ?   ?  0.000000 14.29236 
1 1 1   -9  -41    1 o   75.364   8.5077   69.660   14.442   59.395   18.813   84.388   22.535   66.934   12.726   80.074   12.699 -13.14035 17.97836 
1 1 1   -9  -41    2 o   47.063   10.150   28.450   10.629   37.470   13.539   13.963   17.158   53.528   11.384   36.167   14.189 17.36071 18.19094 
1 1 1   -9  -41    3 o   35.600   13.985   13.492   16.688   0.0000   0.0000   13.492   16.688  ?   ?    35.600   13.985 0.000000 13.98498 
1 1 1   -9  -41    4 o   32.932   13.537   9.0241   16.411   0.0000   0.0000   9.0241   16.411  ?   ?    32.932   13.537 0.000000 13.53659 
1 1 1   -9  -41    5 o   85.255   7.6496   88.504   14.792  102.354   19.934   71.533   22.066   90.095   9.8095   72.018   13.869 18.07722 16.98718 
1 1 1   -9  -41    6 o   59.337   9.8542   45.068   12.934   56.198   17.395   31.303   19.344   64.752   12.165   46.410   15.494 18.34114 19.69929 
1 1 1   -9  -41    7 o   19.916   9.2304  -6.4749   10.025 -11.5239   12.930   1.1353   15.874   21.251   10.049   28.516   12.545 -7.264223 16.07337 
1 1 1   -9  -41    8 o   81.383   7.5147   81.192   13.862   87.429   19.290   74.532   19.932   82.071   10.493   74.324   12.115 7.746620 16.02735 
1 1 1   -9  -41    9 o   60.435   10.017   47.554   13.393   36.129   18.149   61.214   19.845   49.079   14.859   65.604   13.641 -16.52518 20.17061 
1 1 1   -9  -41   10 o   27.469   11.857   3.3147   13.621   3.3147   13.621   0.0000   0.0000   27.469   11.857  ?   ?  0.000000 11.85731 
1 1 1   -9  -41   11 o   59.098   10.019   46.117   13.089   62.106   17.400   25.278   19.865   67.232   11.715   41.034   15.479 26.19802 19.41221 
1 1 1   -9  -41   12 o   18.518   8.6191  -5.8724   8.8867  -9.5559   10.528   3.2550   16.573   19.005   9.0109   28.963   12.777 -9.957914 15.63453 
1 1 1   -9  -41   13 o   62.381   9.8664   51.895   13.641   49.194   18.295   55.276   20.470   56.515   14.153   58.928   15.089 -2.413349 20.68794 
1 1 1   -9  -41   14 o   23.720   10.423   1.2544   10.929   0.0000   0.0000   1.2544   10.929  ?   ?    23.720   10.423 0.000000 10.42293 
1 1 1   -9  -41   15 o   33.182   10.799   15.629   9.4175   6.8813   14.778   21.611   12.220   28.695   12.368   37.784   12.302 -9.089317 17.44446 
1 1 1   -9  -41   16 o   37.318   9.9739   19.727   8.6960   14.390   13.867   23.186   11.164   32.088   12.704   39.244   11.601 -7.155334 17.20394 
1 1 1   -9  -41   17 o   21.778   9.2502   2.9884   8.0479   15.532   14.903  -2.1750   9.5620   32.432   13.059   20.315   9.2667 12.11694 16.01253 
1 1 1   -9  -41   18 o   41.913   10.732   26.256   10.355   30.356   16.714   23.702   13.192   40.678   14.372   37.706   12.796 2.972466 19.24356 
1 1 1   -9  -41   19 o   27.206   12.135   6.1314   15.365   6.1314   15.365   0.0000   0.0000   27.206   12.135  ?   ?  0.000000 12.13471 
1 1 1   -9  -41   20 f   24.728   11.363   1.0321   14.737   1.0321   14.737   0.0000   0.0000   24.728   11.363  ?   ?  0.000000 11.36337 
1 1 1   -9  -41   21 o   34.625   13.934   23.461   16.958   23.461   16.958   0.0000   0.0000   34.625   13.934  ?   ?  0.000000 13.93418 
1 1 1   -9  -40    1 o   63.171   8.0069   48.294   11.335   40.759   16.503   55.025   15.596   55.626   13.150   66.252   10.628 -10.62598 16.90817 
1 1 1   -9  -40    2 o   79.972   7.3130   76.482   13.259   70.309   19.317   81.981   18.232   74.326   11.725   81.425   9.9754 -7.099663 15.39433 
1 1 1   -9  -40    3 o   37.733   14.383   15.642   17.259   0.0000   0.0000   15.642   17.259  ?   ?    37.733   14.383 0.000000 14.38277 
1 1 1   -9  -40    4 o   58.799   14.752   47.375   19.848   0.0000   0.0000   47.375   19.848  ?   ?    58.799   14.752 0.000000 14.75157 
1 1 1   -9  -40    5 o   44.335   14.979   26.239   18.076   0.0000   0.0000   26.239   18.076  ?   ?    44.335   14.979 0.000000 14.97938 
1 1 1   -9  -40    6 o   44.962   10.457   26.033   10.574   17.365   14.288   36.528   15.722   37.479   13.284   52.058   13.167 -14.57869 18.70396 
1 1 1   -9  -40    7 o   37.495   11.966   18.172   11.600   22.921   15.364   11.874   17.693   41.527   13.807   35.324   14.227 6.203056 19.82508 
1 1 1   -9  -40    8 f   26.309   10.636   5.1460   9.9301   10.888   14.182  -0.3768   13.909   32.864   12.897   26.680   11.740 6.183567 17.44022 
1 1 1   -9  -40    9 o   66.368   9.1929   55.250   13.611   34.806   17.736   84.547   21.231   49.417   14.626   80.184   11.912 -30.76682 18.86282 
1 1 1   -9  -40   10 o   45.239   10.800   27.090   11.045   36.985   13.729   8.9300   18.598   52.494   11.707   33.712   14.177 18.78194 18.38587 
1 1 1   -9  -40   11 o   45.906   12.996   29.602   14.291   29.602   14.291   0.0000   0.0000   45.906   12.996  ?   ?  0.000000 12.99589 
1 1 1   -9  -40   12 o   39.829   10.599   21.276   9.8465   14.481   15.402   25.973   12.805   34.743   13.496   43.137   12.332 -8.394207 18.28174 
1 1 1   -9  -40   13 o   52.616   9.5167   36.073   11.057   28.775   17.084   41.333   14.504   43.808   14.559   54.636   11.916 -10.82826 18.81411 
1 1 1   -9  -40   14 o   41.844   9.9759   23.519   9.4339   21.914   13.472   25.063   13.215   39.032   12.928   41.624   12.695 -2.592419 18.11871 
1 1 1   -9  -40   15 o   81.147   9.7243   86.631   17.730   0.0000   0.0000   86.631   17.730  ?   ?    81.147   9.7243 0.000000 9.724278 
1 1 1   -9  -40   16 o   21.567   9.7872  -2.5328   10.495   0.0000   0.0000  -2.5328   10.495  ?   ?    21.567   9.7872 0.000000 9.787241 
1 1 1   -9  -40   17 o   32.599   10.679   14.914   9.2013   35.342   13.836  -1.2833   12.320   48.478   12.401   23.527   10.648 24.95073 16.34538 
1 1 1   -9  -40   18 o   77.913   11.993   89.259   20.734   89.259   20.734   0.0000   0.0000   77.913   11.993  ?   ?  0.000000 11.99264 
1 1 1   -9  -40   19 o   33.024   10.712   16.024   9.2704   8.5170   13.953   21.957   12.403   28.450   12.135   37.155   12.407 -8.705069 17.35513 
1 1 1   -9  -40   20 o   41.760   10.374   25.665   9.8868   39.487   14.858   14.680   13.245   48.974   13.013   31.345   12.414 17.62916 17.98468 
1 1 1   -9  -40   22 o   0.0000   0.0000 -42.4040   11.234 -42.4040   11.234   0.0000   0.0000   0.0000   0.0000  ?   ?  0.000000 0.000000 
1 1 1   -9  -39    1 o  202.211   11.154  498.561   51.506  498.561   51.506   0.0000   0.0000  202.211   11.154  ?   ?  0.000000 11.15415 
1 1 1   -9  -39    2 o  122.426   6.8847  176.436   19.244  158.445   27.997  192.551   26.497  113.793   10.864  126.637   9.1896 -12.84363 14.22937 
1 1 1   -9  -39    3 o   69.495   7.7989   57.766   12.210   68.237   17.416   47.643   17.124   74.430   10.498   61.023   12.656 13.40660 16.44388 
1 1 1   -9  -39    4 o   60.341   9.4052   44.630   12.586   45.525   16.239   43.284   19.918   59.702   12.275   56.967   15.035 2.735657 19.40979 
1 1 1   -9  -39    5 f  126.926   10.547  197.570   30.411   0.0000   0.0000  197.570   30.411  ?   ?   126.926   10.547 0.000000 10.54674 
1 1 1   -9  -39    6 o   91.261   11.856  104.903   24.219   0.0000   0.0000  104.903   24.219  ?   ?    91.261   11.856 0.000000 11.85634 
1 1 1   -9  -39    7 o   30.274   11.196   9.6126   10.290   7.8881   12.581   13.098   17.886   30.559   12.100   36.726   14.463 -6.167042 18.85668 
1 1 1   -9  -39    8 o   40.341   11.132   20.943   10.631   30.983   13.007   0.7392   18.451   48.800   11.765   31.106   13.609 17.69472 17.98940 
1 1 1   -9  -39    9 o   98.585   7.9229  117.287   17.755   96.557   24.553  140.009   25.705   86.015   12.845  105.613   10.768 -19.59781 16.76116 
1 1 1   -9  -39   10 o   87.542   8.2164   93.282   16.296   98.426   22.195   87.266   24.004   87.775   11.291   80.964   13.401 6.811165 17.52402 
1 1 1   -9  -39   11 o   81.797   7.5466   81.036   13.992   87.239   21.129   76.192   18.672   82.122   11.542   77.178   10.853 4.943413 15.84283 
1 1 1   -9  -39   12 o   50.558   14.186   36.078   17.107   36.078   17.107   0.0000   0.0000   50.558   14.186  ?   ?  0.000000 14.18574 
1 1 1   -9  -39   14 o   20.117   9.0544  -2.6726   8.7680  -5.5940   15.184  -1.2113   10.739   25.229   11.572   23.006   10.210 2.222492 15.43222 
1 1 1   -9  -39   15 o   69.557   7.8938   60.217   12.365   61.232   18.290   59.362   16.781   66.523   12.451   66.353   11.445 0.1696243 16.91204 
1 1 1   -9  -39   16 o   40.520   12.866   23.658   13.424   0.0000   0.0000   23.658   13.424  ?   ?    40.520   12.866 0.000000 12.86567 
1 1 1   -9  -39   18 o   32.415   11.131   14.401   9.9870   17.985   16.593   12.365   12.506   35.638   13.961   31.332   12.164 4.306837 18.51738 
1 1 1   -9  -39   19 o   51.799   9.8037   36.629   11.215   22.600   18.102   45.369   14.288   37.665   14.632   56.170   11.484 -18.50515 18.60038 
1 1 1   -9  -39   20 o   31.028   12.077   13.134   12.352   0.0000   0.0000   13.134   12.352  ?   ?    31.028   12.077 0.000000 12.07746 
1 1 1   -9  -39   21 o   31.383   11.032   14.391   9.8387   3.0124   16.012   21.292   12.470   26.929   12.168   36.519   12.441 -9.590271 17.40183 
1 1 1   -9  -39   22 o   47.076   14.017   39.094   16.251   39.094   16.251   0.0000   0.0000   47.076   14.017  ?   ?  0.000000 14.01732 
1 1 1   -9  -39   23 o   61.340   15.197   69.317   21.260   69.317   21.260   0.0000   0.0000   61.340   15.197  ?   ?  0.000000 15.19732 
1 1 1   -9  -38    1 o   49.214   10.149   29.802   11.070   25.676   15.048   34.668   16.343   45.322   13.487   52.251   13.536 -6.929352 19.10795 
1 1 1   -9  -38    2 o   90.616   10.584   99.352   21.573   99.352   21.573   0.0000   0.0000   90.616   10.584  ?   ?  0.000000 10.58412 
1 1 1   -9  -38    3 o  117.022   6.9267  160.523   18.499  174.606   26.382  146.902   25.946  120.860   9.6008  110.418   10.371 10.44151 14.13303 
1 1 1   -9  -38    4 o   82.589   7.5569   80.676   14.149   81.602   19.673   79.683   20.365   81.817   10.748   80.571   11.339 1.245682 15.62360 
1 1 1   -9  -38    5 o   65.792   9.2606   52.374   13.581   42.274   17.677   66.927   21.219   57.374   13.641   72.765   13.206 -15.39117 18.98620 
1 1 1   -9  -38    6 o   52.777   10.458   34.577   12.205   35.103   15.374   33.682   20.072   52.368   12.894   50.872   15.671 1.496174 20.29322 
1 1 1   -9  -38    7 o   51.542   15.685   34.955   20.187   0.0000   0.0000   34.955   20.187  ?   ?    51.542   15.685 0.000000 15.68488 
1 1 1   -9  -38    8 o   38.541   10.842   18.641   9.9790   22.023   11.731   9.7867   18.983   41.669   11.766   36.053   14.658 5.616371 18.79629 
1 1 1   -9  -38    9 o   38.236   11.436   18.383   10.798   6.9819   14.300   33.509   16.471   31.408   12.740   50.457   13.831 -19.04916 18.80374 
1 1 1   -9  -38   10 o   44.680   10.606   25.377   10.700   44.139   16.711   12.341   13.930   58.163   12.874   34.351   12.961 23.81203 18.26816 
1 1 1   -9  -38   11 f   96.213   7.0250  110.228   15.388  132.964   23.751   93.779   20.201  103.724   10.117   86.832   10.352 16.89243 14.47457 
1 1 1   -9  -38   12 o   60.144   8.4922   44.417   11.383   35.274   16.271   53.181   15.931   51.058   13.642   64.459   11.186 -13.40047 17.64173 
1 1 1   -9  -38   13 o   24.630   11.385  -8.5750   15.102  -8.5750   15.102   0.0000   0.0000   24.630   11.385  ?   ?  0.000000 11.38476 
1 1 1   -9  -38   14 o   33.265   12.833   11.861   13.851   11.861   13.851   0.0000   0.0000   33.265   12.833  ?   ?  0.000000 12.83259 
1 1 1   -9  -38   15 o   17.553   8.1665  -6.0337   7.9640   14.757   15.357 -13.6819   9.3144   35.436   13.552   16.517   7.9971 18.91928 15.73598 
1 1 1   -9  -38   16 o   47.289   15.022   33.098   18.299   33.098   18.299   0.0000   0.0000   47.289   15.022  ?   ?  0.000000 15.02181 
1 1 1   -9  -38   17 o   95.065   10.119  117.097   21.714   0.0000   0.0000  117.097   21.714  ?   ?    95.065   10.119 0.000000 10.11880 
1 1 1   -9  -38   18 o   97.052   10.250  123.743   22.461   0.0000   0.0000  123.743   22.461  ?   ?    97.052   10.250 0.000000 10.25020 
1 1 1   -9  -38   19 o   67.151   10.570   60.802   15.734   0.0000   0.0000   60.802   15.734  ?   ?    67.151   10.570 0.000000 10.56973 
1 1 1   -9  -38   20 o   46.268   9.3282   28.658   9.5522   16.080   15.094   37.060   12.337   34.214   13.341   51.600   10.778 -17.38638 17.15062 
1 1 1   -9  -38   21 o   54.504   9.6715   40.411   11.642   39.427   18.542   41.051   14.957   47.908   15.109   52.000   12.666 -4.092892 19.71585 
1 1 1   -9  -38   22 o   27.640   10.524   9.7379   9.2340 -13.4607   15.473   22.569   11.508   21.754   10.477   38.370   11.873 -16.61608 15.83487 
1 1 1   -9  -38   23 o   32.200   12.700   15.636   13.810   15.636   13.810   0.0000   0.0000   32.200   12.700  ?   ?  0.000000 12.69960 
1 1 1   -9  -38   24 o   22.511   10.637  -6.1245   14.434  -6.1245   14.434   0.0000   0.0000   22.511   10.637  ?   ?  0.000000 10.63673 
1 1 1   -9  -37    1 o  150.631   6.9757  264.405   24.023  238.253   34.606  288.728   33.374  141.377   10.758  156.419   9.3499 -15.04286 14.25361 
1 1 1   -9  -37    2 o  126.129   6.9759  185.626   20.092  173.133   28.655  197.707   28.178  120.465   10.481  129.188   9.5829 -8.723419 14.20131 
1 1 1   -9  -37    3 o   67.644   11.934   56.235   17.830   56.235   17.830   0.0000   0.0000   67.644   11.934  ?   ?  0.000000 11.93431 
1 1 1   -9  -37    4 f  114.341   10.127  156.070   26.271  156.070   26.271   0.0000   0.0000  114.341   10.127  ?   ?  0.000000 10.12717 
1 1 1   -9  -37    5 o   67.259   8.5660   53.966   12.908   47.296   17.555   61.820   19.047   61.467   12.871   70.771   12.180 -9.303524 17.72035 
1 1 1   -9  -37    6 o   71.935   13.962   65.301   22.193   0.0000   0.0000   65.301   22.193  ?   ?    71.935   13.962 0.000000 13.96155 
1 1 1   -9  -37    7 o   76.548   8.4154   69.759   14.524   69.175   18.876   70.605   22.741   75.139   11.308   74.836   13.763 0.3031158 17.81270 
1 1 1   -9  -37    8 o  107.955   11.462  142.136   27.933   0.0000   0.0000  142.136   27.933  ?   ?   107.955   11.462 0.000000 11.46180 
1 1 1   -9  -37    9 o   32.188   10.260   12.313   8.5304   11.818   13.544   12.639   10.982   34.293   12.814   33.532   11.665 0.7610054 17.32786 
1 1 1   -9  -37   10 o   20.410   9.0054  -1.9095   8.2375   14.514   11.714 -17.9770   11.586   35.308   12.057   18.408   8.9144 16.89933 14.99446 
1 1 1   -9  -37   11 o  114.462   6.8717  154.442   17.948  183.907   27.394  132.281   23.758  123.253   9.7754  104.256   10.065 18.99696 14.03097 
1 1 1   -9  -37   12 f   34.118   11.495   13.847   10.644   40.164   17.672  -1.1350   13.334   55.128   13.968   26.361   11.550 28.76778 18.12509 
1 1 1   -9  -37   13 o  107.096   7.0108  136.180   17.118  121.406   25.105  149.016   23.401   98.410   11.335  110.622   9.3141 -12.21217 14.67097 
1 1 1   -9  -37   14 o   34.592   13.990   10.268   17.187   10.268   17.187   0.0000   0.0000   34.592   13.990  ?   ?  0.000000 13.98988 
1 1 1   -9  -37   15 o   84.506   11.257   91.202   21.267   91.202   21.267   0.0000   0.0000   84.506   11.257  ?   ?  0.000000 11.25749 
1 1 1   -9  -37   16 o   45.633   11.083   27.356   11.477   43.379   18.456   17.251   14.656   55.655   14.367   37.207   13.423 18.44753 19.66235 
1 1 1   -9  -37   17 f  117.153   7.1949  165.850   19.230  167.186   28.992  164.801   25.696  113.506   11.292  114.204   9.9129 -0.6976929 15.02551 
1 1 1   -9  -37   18 o   35.988   12.766   16.918   13.198   0.0000   0.0000   16.918   13.198  ?   ?    35.988   12.766 0.000000 12.76610 
1 1 1   -9  -37   19 o   71.237   11.133   67.780   17.587   0.0000   0.0000   67.780   17.587  ?   ?    71.237   11.133 0.000000 11.13321 
1 1 1   -9  -37   20 o   36.409   10.496   18.023   9.2400   8.1278   16.580   22.481   11.128   31.291   13.283   40.100   11.506 -8.809338 17.57372 
1 1 1   -9  -37   21 o   46.082   10.149   28.859   10.431   35.316   15.608   23.648   14.022   48.207   13.559   39.826   13.189 8.381336 18.91498 
1 1 1   -9  -37   22 o   19.439   8.8955  -3.3912   8.9030   6.3643   14.983  -8.7162   11.069   28.811   12.436   19.631   9.2875 9.179838 15.52151 
1 1 1   -9  -37   23 o   36.116   10.233   18.542   8.8568 -10.4056   16.184   30.919   10.582   23.241   11.063   47.025   10.117 -23.78393 14.99116 
1 1 1   -9  -37   24 o   32.626   10.683   15.547   9.2088   5.0159   13.723   24.172   12.420   26.707   11.709   39.038   12.373 -12.33103 17.03494 
1 1 1   -9  -37   25 o   18.996   9.3046 -17.7736   13.667 -17.7736   13.667   0.0000   0.0000   18.996   9.3046  ?   ?  0.000000 9.304560 
1 1 1   -9  -37   26 o   24.918   11.451   0.5144   14.963   0.5144   14.963   0.0000   0.0000   24.918   11.451  ?   ?  0.000000 11.45081 
1 1 1   -9  -36    1 o   25.969   10.472   3.8042   9.5980   9.4758   13.250  -2.4580   13.922   33.029   12.599   26.947   11.805 6.082300 17.26511 
1 1 1   -9  -36    2 f  106.005   7.1050  131.038   17.166  120.814   24.272  141.271   24.281  100.682   10.679  109.268   9.7973 -8.585724 14.49229 
1 1 1   -9  -36    3 o  255.630   8.1660  762.970   47.793  713.297   68.687  809.589   66.542  244.341   12.302  261.298   11.134 -16.95720 16.59250 
1 1 1   -9  -36    4 o  199.201   10.746  470.356   48.891  470.356   48.891   0.0000   0.0000  199.201   10.746  ?   ?  0.000000 10.74605 
1 1 1   -9  -36    5 o  207.805   10.893  512.734   51.709  512.734   51.709   0.0000   0.0000  207.805   10.893  ?   ?  0.000000 10.89266 
1 1 1   -9  -36    6 o  153.873   7.0450  275.890   24.785  276.397   35.261  275.395   34.845  152.698   10.130  152.472   10.025 0.2261353 14.25189 
1 1 1   -9  -36    7 o   53.119   11.200   34.747   13.208   17.881   16.717   62.767   21.546   40.402   14.364   70.923   13.748 -30.52110 19.88309 
1 1 1   -9  -36    8 o   68.646   7.9812   55.843   12.326   55.086   17.945   56.520   16.959   66.803   12.166   68.012   11.272 -1.209000 16.58529 
1 1 1   -9  -36    9 o   76.413   10.674   70.800   18.188   0.0000   0.0000   70.800   18.188  ?   ?    76.413   10.674 0.000000 10.67373 
1 1 1   -9  -36   10 o  109.993   9.7004  144.634   24.209   0.0000   0.0000  144.634   24.209  ?   ?   109.993   9.7004 0.000000 9.700379 
1 1 1   -9  -36   11 o   37.813   10.091   17.675   8.9095   20.673   11.694   13.526   13.756   40.785   11.823   35.687   12.986 5.097980 17.56198 
1 1 1   -9  -36   12 o  141.409   6.9656  234.791   22.511  226.232   34.160  241.361   29.929  136.400   11.018  142.112   9.2368 -5.711823 14.37762 
1 1 1   -9  -36   13 o   76.340   8.1943   69.759   14.116   58.301   22.081   77.679   18.358   66.653   14.833   79.675   10.291 -13.02213 18.05315 
1 1 1   -9  -36   14 o  138.789   10.321  235.068   32.603  235.068   32.603   0.0000   0.0000  138.789   10.321  ?   ?  0.000000 10.32091 
1 1 1   -9  -36   15 o   97.385   7.4579  113.116   16.523  124.665   25.303  104.530   21.817   99.890   11.245   91.839   10.554 8.051010 15.42191 
1 1 1   -9  -36   16 o   52.115   15.340   37.573   19.555   37.573   19.555   0.0000   0.0000   52.115   15.340  ?   ?  0.000000 15.34033 
1 1 1   -9  -36   17 o   88.412   9.7099   97.225   19.357   0.0000   0.0000   97.225   19.357  ?   ?    88.412   9.7099 0.000000 9.709944 
1 1 1   -9  -36   18 o   42.659   11.262   24.032   11.173   26.107   17.989   22.729   14.257   43.594   14.940   41.134   13.279 2.460423 19.98817 
1 1 1   -9  -36   19 o   51.104   10.334   34.021   11.690   27.349   18.723   38.285   14.966   43.850   15.232   52.895   12.535 -9.044769 19.72664 
1 1 1   -9  -36   20 o   40.242   13.029   22.544   13.718   0.0000   0.0000   22.544   13.718  ?   ?    40.242   13.029 0.000000 13.02859 
1 1 1   -9  -36   21 o   41.960   11.111   24.139   10.855   36.095   17.392   16.509   13.894   48.911   14.486   35.354   13.021 13.55680 19.47763 
1 1 1   -9  -36   22 o   56.521   8.9660   41.382   11.230   34.618   16.507   47.211   15.323   47.588   14.116   58.030   11.917 -10.44218 18.47423 
1 1 1   -9  -36   23 o   23.329   9.6293   4.0719   8.3501   13.631   15.906   0.4351   9.8107   33.103   13.433   22.395   9.8566 10.70786 16.66092 
1 1 1   -9  -36   24 o   24.402   9.8681   5.6293   8.5508   2.4649   12.539   8.3803   11.691   25.351   11.151   28.068   11.469 -2.716791 15.99589 
1 1 1   -9  -36   25 f   14.296   6.9683 -11.2423   7.3964 -38.9473   13.578   0.4471   8.8198   15.468   7.8234   21.044   9.3004 -5.576097 12.15330 
1 1 1   -9  -36   26 o   36.207   13.148   21.750   14.091   21.750   14.091   0.0000   0.0000   36.207   13.148  ?   ?  0.000000 13.14788 
1 1 1   -9  -36   27 f   15.840   7.8174 -17.4238   10.253 -17.4238   10.253   0.0000   0.0000   15.840   7.8174  ?   ?  0.000000 7.817385 
1 1 1   -9  -35    1 o   33.228   10.896   12.523   9.5789   16.207   12.602   7.4825   14.742   37.750   12.503   33.001   13.088 4.749706 18.10018 
1 1 1   -9  -35    2 o  169.301   7.0648  332.691   27.359  308.074   39.351  355.723   38.064  161.610   10.682  174.180   9.5695 -12.57048 14.34123 
1 1 1   -9  -35    3 o  175.338   7.1648  357.041   28.739  322.100   41.213  390.111   40.095  165.081   10.952  182.350   9.6255 -17.26913 14.58089 
1 1 1   -9  -35    4 o  194.706   10.317  446.467   45.884   0.0000   0.0000  446.467   45.884  ?   ?   194.706   10.317 0.000000 10.31660 
1 1 1   -9  -35    5 o   50.626   13.148   31.724   15.393   31.724   15.393   0.0000   0.0000   50.626   13.148  ?   ?  0.000000 13.14792 
1 1 1   -9  -35    6 o  164.524   10.172  319.501   38.177  319.501   38.177   0.0000   0.0000  164.524   10.172  ?   ?  0.000000 10.17195 
1 1 1   -9  -35    7 o  142.879   10.062  241.345   32.748  241.345   32.748   0.0000   0.0000  142.879   10.062  ?   ?  0.000000 10.06243 
1 1 1   -9  -35    8 o   73.228   7.3345   62.969   12.147  102.276   18.934   35.473   15.836   93.027   8.9902   53.377   13.052 39.65042 15.84860 
1 1 1   -9  -35    9 o   58.841   8.7725   41.386   11.472   41.842   16.390   40.948   16.064   58.062   12.670   57.460   12.547 0.6021156 17.83171 
1 1 1   -9  -35   10 o   97.797   9.9560  114.002   22.010   0.0000   0.0000  114.002   22.010  ?   ?    97.797   9.9560 0.000000 9.956048 
1 1 1   -9  -35   11 f  172.033   9.8843  351.346   38.817   0.0000   0.0000  351.346   38.817  ?   ?   172.033   9.8843 0.000000 9.884324 
1 1 1   -9  -35   12 o   46.311   8.9728   26.099   9.1820   18.364   12.802   34.294   13.177   39.138   12.579   52.579   11.271 -13.44083 16.88938 
1 1 1   -9  -35   13 o  200.458   11.140  484.564   50.991  484.564   50.991   0.0000   0.0000  200.458   11.140  ?   ?  0.000000 11.14002 
1 1 1   -9  -35   14 f   78.975   7.6864   73.985   13.740   64.999   22.524   79.312   17.340   71.149   14.306   81.095   9.5078 -9.946213 17.17722 
1 1 1   -9  -35   15 o   36.775   11.762   16.470   11.203   21.211   18.535   13.741   14.063   42.394   15.119   35.752   13.111 6.641479 20.01255 
1 1 1   -9  -35   17 o   59.765   13.363   47.021   17.848   47.021   17.848   0.0000   0.0000   59.765   13.363  ?   ?  0.000000 13.36312 
1 1 1   -9  -35   18 o   82.951   7.2923   82.487   13.726   84.431   20.947   81.025   18.171   81.378   11.552   80.675   10.042 0.7037125 15.30686 
1 1 1   -9  -35   19 f  106.015   7.0551  134.610   17.049  151.872   24.940  119.469   23.358  110.349   9.9663   97.239   10.653 13.10999 14.58784 
1 1 1   -9  -35   20 o  127.063   7.1030  194.247   20.608  200.745   30.810  188.987   27.721  125.368   10.826  122.594   9.9493 2.773827 14.70363 
1 1 1   -9  -35   21 o   59.778   10.978   47.090   14.489   0.0000   0.0000   47.090   14.489  ?   ?    59.778   10.978 0.000000 10.97774 
1 1 1   -9  -35   22 o   66.280   8.2263   55.004   12.231   58.557   18.047   51.985   16.635   65.025   12.561   61.446   12.239 3.579010 17.53802 
1 1 1   -9  -35   23 o   25.461   10.351   5.3834   9.4652   4.3049   15.690   6.0004   11.868   29.108   12.645   27.553   11.436 1.555162 17.04941 
1 1 1   -9  -35   24 o   14.496   7.1101 -14.1764   8.0628  -6.7843   14.034 -17.8184   9.8507   23.232   10.819   15.751   7.7520 7.481015 13.30984 
1 1 1   -9  -35   25 o   21.996   9.5380   1.4733   8.8937  -1.4730   14.958   3.0845   11.061   25.495   11.615   24.725   10.679 0.7702999 15.77785 
1 1 1   -9  -35   26 o   28.811   10.466   11.079   8.9299   15.426   13.388   7.5950   11.985   32.748   12.621   27.477   11.456 5.271383 17.04462 
1 1 1   -9  -35   27 o   30.036   12.845   10.591   15.704   10.591   15.704   0.0000   0.0000   30.036   12.845  ?   ?  0.000000 12.84458 
1 1 1   -9  -35   28 o   27.336   12.159   5.6237   15.318   5.6237   15.318   0.0000   0.0000   27.336   12.159  ?   ?  0.000000 12.15918 
1 1 1   -9  -34    1 o  210.083   7.4634  511.681   35.887  485.030   51.798  536.282   49.766  203.108   11.168  214.051   10.171 -10.94237 15.10513 
1 1 1   -9  -34    2 o   63.069   8.6532   47.056   12.182   39.169   16.627   56.194   17.897   56.478   13.097   68.211   11.877 -11.73381 17.68045 
1 1 1   -9  -34    3 o  114.622   6.9770  152.555   18.246  152.838   25.783  152.271   25.826  113.975   9.9681  113.751   10.006 0.2242737 14.12357 
1 1 1   -9  -34    4 o  222.113   7.6371  572.720   38.829  552.584   55.724  591.725   54.136  216.566   11.263  224.494   10.549 -7.927933 15.43124 
1 1 1   -9  -34    5 o   63.093   8.6156   47.142   12.136   66.324   16.308   23.332   18.169   74.744   9.7498   45.020   15.016 29.72441 17.90357 
1 1 1   -9  -34    6 o  213.250   10.887  535.780   53.046  535.780   53.046   0.0000   0.0000  213.250   10.887  ?   ?  0.000000 10.88681 
1 1 1   -9  -34    7 o  125.861   9.9315  186.659   28.423  186.659   28.423   0.0000   0.0000  125.861   9.9315  ?   ?  0.000000 9.931519 
1 1 1   -9  -34    8 o   99.575   6.6912  115.352   15.186  156.141   23.029   83.970   20.199  115.356   8.7741   83.826   10.759 31.52947 13.88322 
1 1 1   -9  -34    9 o   95.462   6.6655  106.108   14.495   76.200   21.606  130.588   19.547   79.230   12.294  105.571   8.1396 -26.34090 14.74400 
1 1 1   -9  -34   10 o  170.933   6.9908  339.787   27.336  327.435   39.283  351.385   38.064  166.375   10.351  172.718   9.6518 -6.343399 14.15260 
1 1 1   -9  -34   11 o   48.828   11.981   29.497   13.308   0.0000   0.0000   29.497   13.308  ?   ?    48.828   11.981 0.000000 11.98067 
1 1 1   -9  -34   13 o   16.685   7.8877  -8.9547   7.9548  -3.3061   10.685 -15.9796   11.915   22.892   10.170   19.510   9.3430 3.382233 13.81042 
1 1 1   -9  -34   14 o  134.366   6.8376  210.922   20.993  212.197   30.060  209.707   29.330  133.413   9.8991  132.721   9.7069 0.6910858 13.86419 
1 1 1   -9  -34   15 o   49.537   13.400   31.146   15.582   0.0000   0.0000   31.146   15.582  ?   ?    49.537   13.400 0.000000 13.39993 
1 1 1   -9  -34   16 o   43.166   10.924   23.321   10.818   5.1511   16.143   38.132   14.575   32.145   13.340   55.043   11.898 -22.89808 17.87460 
1 1 1   -9  -34   17 o   62.400   8.8774   47.206   12.341   39.130   18.178   54.111   16.808   54.657   14.334   65.736   11.577 -11.07893 18.42468 
1 1 1   -9  -34   18 o   52.961   13.878   36.991   17.050   36.991   17.050   0.0000   0.0000   52.961   13.878  ?   ?  0.000000 13.87813 
1 1 1   -9  -34   19 o  102.308   6.9308  124.339   16.159  115.977   24.227  131.041   21.688   96.149   11.201  103.671   9.2219 -7.522667 14.50886 
1 1 1   -9  -34   20 o   53.474   10.054   36.208   11.872   17.622   18.814   48.507   15.304   39.149   14.993   61.406   11.287 -22.25765 18.76720 
1 1 1   -9  -34   21 o  106.057   7.1374  135.135   17.252  159.315   26.848  118.128   22.516  112.249   10.558   96.769   10.308 15.48021 14.75545 
1 1 1   -9  -34   22 o   48.373   13.044   32.459   14.792   0.0000   0.0000   32.459   14.792  ?   ?    48.373   13.044 0.000000 13.04365 
1 1 1   -9  -34   23 o   24.156   10.061   3.3622   9.2316  -1.4103   15.648   5.9100   11.433   27.147   12.167   27.570   11.312 -0.4231491 16.61324 
1 1 1   -9  -34   24 o   24.477   9.8384   5.0328   8.4433   4.7639   15.906   5.1383   9.9628   29.588   12.793   25.756   10.563 3.831614 16.58998 
1 1 1   -9  -34   25 o   18.057   8.4405  -6.3008   8.6698   3.8631   14.697 -11.7257   10.737   28.044   12.210   18.504   8.8634 9.539986 15.08767 
1 1 1   -9  -34   26 o   14.627   7.1021 -11.0113   7.4816 -17.6242   11.225  -5.7257   10.036   17.243   8.4432   19.702   9.1665 -2.458887 12.46248 
1 1 1   -9  -34   27 o   30.985   10.671   13.360   9.1802   22.337   13.580   5.8065   12.458   37.799   12.980   26.844   11.459 10.95483 17.31412 
1 1 1   -9  -34   28 o   29.721   12.788   9.5644   15.745   9.5644   15.745   0.0000   0.0000   29.721   12.788  ?   ?  0.000000 12.78798 
1 1 1   -9  -34   29 o   46.892   15.190   41.219   18.645   41.219   18.645   0.0000   0.0000   46.892   15.190  ?   ?  0.000000 15.18976 
1 1 1   -9  -33    1 o  320.521   12.902  1211.45   94.606   0.0000   0.0000  1211.45   94.606  ?   ?   320.521   12.902 0.000000 12.90187 
1 1 1   -9  -33    2 o  156.604   6.9072  283.891   24.736  281.054   35.602  286.538   34.394  154.967   10.076  156.617   9.6259 -1.650482 13.93523 
1 1 1   -9  -33    3 o  228.258   7.6936  603.929   40.201  554.041   57.849  650.521   55.906  217.043   11.669  235.851   10.365 -18.80803 15.60820 
1 1 1   -9  -33    4 o   54.739   9.3464   35.803   11.308   38.398   15.137   32.526   17.010   56.133   12.118   51.528   14.026 4.605175 18.53638 
1 1 1   -9  -33    5 o  134.335   8.9364  210.720   27.364   0.0000   0.0000  210.720   27.364  ?   ?   134.335   8.9364 0.000000 8.936434 
1 1 1   -9  -33    6 o   30.212   9.7238   10.392   7.6484   2.9755   12.599   14.719   9.6246   28.558   11.812   35.385   10.842 -6.827122 16.03364 
1 1 1   -9  -33    7 f  102.050   6.5929  120.863   15.341  133.029   23.194  111.400   20.455  106.373   9.6151   97.359   9.2767 9.014374 13.36065 
1 1 1   -9  -33    8 o   88.638   10.337   93.163   20.611   93.163   20.611   0.0000   0.0000   88.638   10.337  ?   ?  0.000000 10.33717 
1 1 1   -9  -33    9 o   91.008   6.5449   96.284   13.564   91.260   20.738  100.038   17.930   87.614   10.537   92.323   8.5696 -4.709801 13.58152 
1 1 1   -9  -33   10 o   31.679   9.4626   11.886   7.3968   7.3837   12.756   14.166   9.0791   31.333   12.251   34.599   10.517 -3.266384 16.14584 
1 1 1   -9  -33   11 o   92.644   10.259  101.991   21.424  101.991   21.424   0.0000   0.0000   92.644   10.259  ?   ?  0.000000 10.25906 
1 1 1   -9  -33   12 o   91.335   10.126   99.237   20.846   0.0000   0.0000   99.237   20.846  ?   ?    91.335   10.126 0.000000 10.12611 
1 1 1   -9  -33   13 o  219.229   10.643  569.176   53.328   0.0000   0.0000  569.176   53.328  ?   ?   219.229   10.643 0.000000 10.64284 
1 1 1   -9  -33   14 o   59.116   12.733   43.394   16.746   0.0000   0.0000   43.394   16.746  ?   ?    59.116   12.733 0.000000 12.73320 
1 1 1   -9  -33   15 o   50.388   9.2370   30.766   10.277   41.506   15.361   22.064   13.827   57.893   11.970   42.505   12.990 15.38729 17.66410 
1 1 1   -9  -33   16 o   92.575   7.4406  100.800   15.658   94.625   22.945  106.182   21.421   88.080   11.649   94.054   10.092 -5.974808 15.41253 
1 1 1   -9  -33   17 o   36.606   11.332   16.238   10.480   17.898   15.445   14.822   14.268   39.538   13.828   36.886   13.252 2.652794 19.15307 
1 1 1   -9  -33   18 o  159.272   7.0487  297.968   25.673  288.892   37.120  306.289   35.544  154.544   10.541  159.744   9.7527 -5.199799 14.36028 
1 1 1   -9  -33   19 o   27.715   11.967   0.4375   13.881   0.4375   13.881   0.0000   0.0000   27.715   11.967  ?   ?  0.000000 11.96688 
1 1 1   -9  -33   20 o   45.871   15.263   27.497   18.774   27.497   18.774   0.0000   0.0000   45.871   15.263  ?   ?  0.000000 15.26293 
1 1 1   -9  -33   21 o   27.196   10.532   6.6755   9.3556   22.026   16.994  -0.0000   11.207   41.543   14.507   24.625   10.692 16.91800 18.02126 
1 1 1   -9  -33   22 o   40.115   10.779   20.900   10.123   7.7462   14.835   32.363   13.849   31.572   12.912   49.284   12.298 -17.71190 17.83142 
1 1 1   -9  -33   23 o  102.500   9.9817  132.617   23.158   0.0000   0.0000  132.617   23.158  ?   ?   102.500   9.9817 0.000000 9.981670 
1 1 1   -9  -33   24 o   47.453   11.975   30.794   13.025   0.0000   0.0000   30.794   13.025  ?   ?    47.453   11.975 0.000000 11.97477 
1 1 1   -9  -33   25 o   23.678   9.8039   3.5639   8.6921   13.774   16.395  -0.4280   10.251   34.469   13.759   22.787   10.050 11.68203 17.03866 
1 1 1   -9  -33   26 o   32.428   10.582   14.054   9.0390   12.525   16.063   14.762   10.935   33.144   13.480   33.221   11.634 -0.7742691E-01 17.80642 
1 1 1   -9  -33   27 o   17.499   8.1003  -4.5376   7.6853  -8.3061   11.326  -1.3213   10.463   20.118   9.4804   22.111   9.9266 -1.992947 13.72646 
1 1 1   -9  -33   28 o   28.944   10.724   10.896   9.4481  -3.4708   15.605   19.211   11.871   25.031   11.571   35.866   12.139 -10.83563 16.77045 
1 1 1   -9  -33   29 o   29.368   12.691   8.6294   15.639   8.6294   15.639   0.0000   0.0000   29.368   12.691  ?   ?  0.000000 12.69121 
1 1 1   -9  -33   30 o   42.159   14.679   32.463   17.393   32.463   17.393   0.0000   0.0000   42.159   14.679  ?   ?  0.000000 14.67909 
1 1 1   -9  -32    1 o   88.018   7.1554   90.026   14.314   87.539   20.077   92.597   20.412   86.139   10.376   88.659   10.230 -2.520416 14.57128 
1 1 1   -9  -32    2 o  202.127   10.158  476.512   46.919   0.0000   0.0000  476.512   46.919  ?   ?   202.127   10.158 0.000000 10.15827 
1 1 1   -9  -32    3 o   56.499   8.7707   37.854   10.992   49.726   14.862   23.520   16.331   64.569   10.393   44.847   14.184 19.72231 17.58433 
1 1 1   -9  -32    4 f  126.335   6.4666  184.603   18.666  218.978   27.962  156.972   25.070  137.089   8.9464  115.838   9.5247 21.25138 13.06749 
1 1 1   -9  -32    5 o   47.832   8.5185   27.299   8.9982   40.042   14.397   19.129   11.527   57.570   11.312   40.049   11.775 17.52136 16.32838 
1 1 1   -9  -32    6 o   73.265   6.7939   62.518   11.281   74.305   17.998   54.890   14.478   79.229   10.141   68.057   9.5412 11.17200 13.92401 
1 1 1   -9  -32    7 o  145.144   6.5913  243.779   21.874  285.897   32.368  208.374   29.677  156.573   9.0565  133.392   9.7727 23.18132 13.32387 
1 1 1   -9  -32    8 o  190.043   7.0645  418.248   30.724  382.959   44.783  449.627   42.230  180.572   10.869  196.286   9.4123 -15.71396 14.37788 
1 1 1   -9  -32    9 o  151.250   9.8255  268.009   33.884  268.009   33.884   0.0000   0.0000  151.250   9.8255  ?   ?  0.000000 9.825463 
1 1 1   -9  -32   10 o  233.283   11.167  640.317   59.546  640.317   59.546   0.0000   0.0000  233.283   11.167  ?   ?  0.000000 11.16693 
1 1 1   -9  -32   11 o   42.207   8.9631   21.520   8.4043   25.784   14.003   19.120   10.507   45.957   12.812   39.752   11.105 6.204807 16.95489 
1 1 1   -9  -32   12 o  118.662   6.6718  163.475   18.076  181.024   26.214  147.567   24.959  124.174   9.2760  111.878   9.8313 12.29621 13.51663 
1 1 1   -9  -32   13 o  130.446   9.6186  200.311   28.561   0.0000   0.0000  200.311   28.561  ?   ?   130.446   9.6186 0.000000 9.618640 
1 1 1   -9  -32   14 o  263.513   11.591  824.707   69.851   0.0000   0.0000  824.707   69.851  ?   ?   263.513   11.591 0.000000 11.59136 
1 1 1   -9  -32   15 o   44.482   10.481   24.257   10.511   13.412   14.468   36.377   15.296   36.418   13.308   54.160   12.563 -17.74229 18.30129 
1 1 1   -9  -32   16 o  105.650   6.8169  130.209   16.422  131.024   22.845  129.338   23.624  105.100   9.5874  104.261   10.007 0.8388443 13.85814 
1 1 1   -9  -32   17 o  177.204   7.1444  366.608   28.963  371.751   41.762  361.842   40.203  176.691   10.356  174.476   10.095 2.215775 14.46159 
1 1 1   -9  -32   18 o   55.270   9.7204   37.196   11.867   25.831   17.444   46.987   16.190   45.764   14.681   61.509   11.912 -15.74532 18.90563 
1 1 1   -9  -32   19 o   89.993   7.4582   95.634   15.249   95.741   22.277   95.539   20.917   88.450   11.240   88.711   10.488 -0.2613754 15.37326 
1 1 1   -9  -32   20 o  135.267   10.752  222.880   33.067  222.880   33.067   0.0000   0.0000  135.267   10.752  ?   ?  0.000000 10.75208 
1 1 1   -9  -32   21 o   88.386   12.416   98.877   24.464   98.877   24.464   0.0000   0.0000   88.386   12.416  ?   ?  0.000000 12.41591 
1 1 1   -9  -32   22 o  141.168   6.9815  236.546   22.523  240.383   32.592  233.037   31.162  139.588   10.257  137.729   9.9363 1.859909 14.28038 
1 1 1   -9  -32   23 o   25.965   10.576   4.4761   9.9053   14.528   16.107  -1.6373   12.561   36.261   13.877   25.048   11.083 11.21324 17.75942 
1 1 1   -9  -32   24 o   56.720   12.427   43.212   15.711   0.0000   0.0000   43.212   15.711  ?   ?    56.720   12.427 0.000000 12.42682 
1 1 1   -9  -32   25 o   17.400   8.4124 -14.3381   10.214   0.0000   0.0000 -14.3381   10.214  ?   ?    17.400   8.4124 0.000000 8.412416 
1 1 1   -9  -32   26 o   38.247   11.339   19.924   10.653   30.811   17.293   13.267   13.523   45.491   14.619   33.259   12.718 12.23241 19.37722 
1 1 1   -9  -32   27 o   24.912   9.7740   6.0214   8.1428  -4.3281   15.469   9.9884   9.5770   25.459   11.678   28.977   10.785 -3.518690 15.89654 
1 1 1   -9  -32   28 o   30.108   10.089   12.015   8.2000   9.2744   13.388   13.660   10.373   29.826   12.240   31.878   11.317 -2.051910 16.66970 
1 1 1   -9  -32   29 o   34.666   10.682   17.113   9.3258  -3.0015   13.712   34.427   12.721   23.899   10.975   48.565   11.588 -24.66582 15.96042 
1 1 1   -9  -32   30 o   45.328   13.721   34.031   15.476   34.031   15.476   0.0000   0.0000   45.328   13.721  ?   ?  0.000000 13.72091 
1 1 1   -9  -32   31 o   30.673   12.434   12.898   13.612   12.898   13.612   0.0000   0.0000   30.673   12.434  ?   ?  0.000000 12.43362 
1 1 1   -9  -31    1 o  106.941   6.7319  132.324   16.420  156.963   23.423  108.517   23.024  116.137   8.8649   96.079   10.631 20.05854 13.84217 
1 1 1   -9  -31    2 o  215.501   7.4852  536.688   36.922  479.637   53.248  589.524   51.242  202.572   11.514  225.180   9.9512 -22.60759 15.21811 
1 1 1   -9  -31    3 o  170.238   9.2917  336.872   36.124   0.0000   0.0000  336.872   36.124  ?   ?   170.238   9.2917 0.000000 9.291691 
1 1 1   -9  -31    4 o  254.398   11.027  755.341   64.157   0.0000   0.0000  755.341   64.157  ?   ?   254.398   11.027 0.000000 11.02713 
1 1 1   -9  -31    5 o  195.055   7.0568  439.698   31.503  427.608   45.860  450.500   43.349  191.403   10.492  196.747   9.6405 -5.343292 14.24840 
1 1 1   -9  -31    6 o  150.384   6.5491  261.327   22.524  270.931   33.393  253.311   30.509  152.432   9.6049  147.511   9.0658 4.921112 13.20768 
1 1 1   -9  -31    7 o   59.131   7.1628   40.965   9.5117   49.807   15.320   35.419   12.134   64.539   10.731   54.330   10.114 10.20891 14.74636 
1 1 1   -9  -31    8 o  131.122   6.4635  198.851   19.369  183.184   28.223  212.799   26.629  125.067   9.9250  135.188   8.6378 -10.12122 13.15738 
1 1 1   -9  -31    9 o  130.076   9.7201  198.034   28.775  198.034   28.775   0.0000   0.0000  130.076   9.7201  ?   ?  0.000000 9.720118 
1 1 1   -9  -31   10 o   45.585   12.771   25.208   13.876   25.208   13.876   0.0000   0.0000   45.585   12.771  ?   ?  0.000000 12.77111 
1 1 1   -9  -31   11 o   74.882   10.890   66.938   18.147   66.938   18.147   0.0000   0.0000   74.882   10.890  ?   ?  0.000000 10.89026 
1 1 1   -9  -31   12 o   55.790   9.8860   37.367   12.181   0.0000   0.0000   37.367   12.181  ?   ?    55.790   9.8860 0.000000 9.886020 
1 1 1   -9  -31   13 o  138.233   6.8411  221.654   21.611  218.600   30.638  224.678   30.489  136.407   9.8644  138.363   9.6731 -1.956329 13.81575 
1 1 1   -9  -31   14 o  127.779   6.6109  189.435   19.299  181.690   27.470  196.985   27.120  124.263   9.7202  129.591   9.1885 -5.327568 13.37577 
1 1 1   -9  -31   15 o   26.404   11.630  -3.1726   13.683   0.0000   0.0000  -3.1726   13.683  ?   ?    26.404   11.630 0.000000 11.62994 
1 1 1   -9  -31   16 o   25.840   9.9188   5.4229   8.2465  -6.0554   12.612   13.995   10.899   23.948   10.812   35.060   11.628 -11.11164 15.87820 
1 1 1   -9  -31   17 o  119.612   6.8365  166.635   18.668  171.551   26.487  161.783   26.314  120.426   9.6758  116.834   9.9184 3.591553 13.85624 
1 1 1   -9  -31   18 o   21.854   9.8471  -4.7825   10.402   2.0761   17.475  -8.5462   12.945   32.112   13.635   23.248   10.671 8.863586 17.31411 
1 1 1   -9  -31   19 o  163.431   7.0754  312.099   26.446  304.551   39.449  318.260   35.640  159.402   10.860  163.779   9.5337 -4.377777 14.45119 
1 1 1   -9  -31   20 f   85.599   7.5792   86.542   14.719   84.177   23.683   88.030   18.789   82.154   13.008   85.529   9.7569 -3.374794 16.26053 
1 1 1   -9  -31   21 f   23.274   10.782  -9.9700   13.658  -9.9700   13.658   0.0000   0.0000   23.274   10.782  ?   ?  0.000000 10.78199 
1 1 1   -9  -31   22 o   49.335   15.475   32.105   19.476   32.105   19.476   0.0000   0.0000   49.335   15.475  ?   ?  0.000000 15.47484 
1 1 1   -9  -31   23 o   33.293   11.558   13.003   10.779   15.172   17.528   11.684   13.669   37.709   14.465   33.701   12.811 4.008480 19.32184 
1 1 1   -9  -31   24 o   41.814   11.269   22.734   11.045   5.8868   17.663   33.552   14.153   32.603   13.769   50.360   12.354 -17.75675 18.49933 
1 1 1   -9  -31   25 o   23.410   10.493  -2.9082   11.639   0.0000   0.0000  -2.9082   11.639  ?   ?    23.410   10.493 0.000000 10.49263 
1 1 1   -9  -31   26 o   20.373   9.4868  -7.5921   10.786   0.0000   0.0000  -7.5921   10.786  ?   ?    20.373   9.4868 0.000000 9.486840 
1 1 1   -9  -31   27 o   43.406   11.057   25.526   11.032   51.616   17.575   8.5632   14.172   60.621   13.034   30.747   12.602 29.87401 18.13040 
1 1 1   -9  -31   28 o   34.463   11.191   16.119   10.116   28.846   16.371   8.2572   12.867   43.669   14.240   29.460   12.034 14.20988 18.64373 
1 1 1   -9  -31   29 o   33.601   11.101   15.611   9.9359   12.321   16.079   17.644   12.637   32.590   13.398   35.256   12.493 -2.665771 18.31911 
1 1 1   -9  -31   30 o   43.177   10.233   26.062   9.9728   32.547   17.294   22.831   12.207   44.089   14.648   38.916   12.257 5.172924 19.10016 
1 1 1   -9  -31   31 o   50.649   15.060   44.773   18.769   44.773   18.769   0.0000   0.0000   50.649   15.060  ?   ?  0.000000 15.05965 
1 1 1   -9  -31   32 o   32.302   13.364   14.998   16.136   14.998   16.136   0.0000   0.0000   32.302   13.364  ?   ?  0.000000 13.36449 
1 1 1   -9  -30    1 o   48.503   9.3829   28.116   10.056   31.261   13.660   24.394   14.857   50.854   11.925   45.342   13.378 5.512405 17.92128 
1 1 1   -9  -30    2 f   84.031   6.5496   81.792   12.517  101.415   19.258   67.436   16.472   93.217   9.1286   75.725   9.7118 17.49193 13.32855 
1 1 1   -9  -30    3 o  168.816   6.7184  328.796   25.948  325.422   38.020  331.738   35.502  167.297   9.9586  169.094   9.1931 -1.797043 13.55307 
1 1 1   -9  -30    4 o  260.848   11.149  792.398   66.512   0.0000   0.0000  792.398   66.512  ?   ?   260.848   11.149 0.000000 11.14851 
1 1 1   -9  -30    5 o  305.615   12.286  1091.54   85.900   0.0000   0.0000  1091.54   85.900  ?   ?   305.615   12.286 0.000000 12.28579 
1 1 1   -9  -30    6 o  253.616   7.8825  743.685   45.773  771.065   66.283  718.723   63.287  257.097   11.274  248.249   11.149 8.848221 15.85546 
1 1 1   -9  -30    7 o  265.923   8.0659  818.223   49.114  883.575   71.002  758.262   68.010  275.130   11.281  254.673   11.680 20.45615 16.23854 
1 1 1   -9  -30    8 o  142.270   9.7930  236.167   31.745  236.167   31.745   0.0000   0.0000  142.270   9.7930  ?   ?  0.000000 9.793025 
1 1 1   -9  -30    9 o  142.343   6.5502  234.188   21.317  257.483   31.358  214.174   29.066  148.674   9.2465  135.503   9.4155 13.17102 13.19658 
1 1 1   -9  -30   10 o   57.844   6.9897   39.189   9.0808   46.340   13.856   33.806   12.023   62.351   10.034   53.013   10.264 9.338081 14.35372 
1 1 1   -9  -30   12 o  395.077   15.264  1863.65  137.989  1863.65  137.989   0.0000   0.0000  395.077   15.264  ?   ?  0.000000 15.26448 
1 1 1   -9  -30   13 o  197.999   7.1185  454.074   32.258  485.594   46.811  425.568   44.516  203.727   10.054  190.622   10.224 13.10458 14.33954 
1 1 1   -9  -30   14 o  194.509   7.1466  438.484   31.813  457.056   45.838  421.225   44.187  197.495   10.159  189.556   10.206 7.938507 14.40008 
1 1 1   -9  -30   15 o  129.047   6.8025  193.228   20.053  168.762   27.840  219.608   28.908  119.636   10.250  136.909   9.2653 -17.27305 13.81659 
1 1 1   -9  -30   16 o   56.357   13.551   39.334   17.291   0.0000   0.0000   39.334   17.291  ?   ?    56.357   13.551 0.000000 13.55106 
1 1 1   -9  -30   17 o   50.082   9.8072   30.381   10.857   45.752   14.676   11.803   16.134   61.477   10.808   36.478   13.906 24.99841 17.61203 
1 1 1   -9  -30   18 o   12.997   6.3967 -14.0496   6.7087 -20.7707   10.304  -9.1040   8.8387   16.252   7.9848   17.937   8.4283 -1.684540 11.61010 
1 1 1   -9  -30   19 f  152.042   7.1336  269.450   24.795  297.991   36.817  245.760   33.542  158.570   10.182  143.924   10.233 14.64644 14.43542 
1 1 1   -9  -30   20 o   90.500   11.079   98.989   22.506   98.989   22.506   0.0000   0.0000   90.500   11.079  ?   ?  0.000000 11.07863 
1 1 1   -9  -30   21 o   77.874   8.4323   72.160   14.814   96.637   22.881   54.497   19.437   88.980   11.485   65.738   13.354 23.24242 17.61330 
1 1 1   -9  -30   22 o   75.208   13.483   71.730   22.393   71.730   22.393   0.0000   0.0000   75.208   13.483  ?   ?  0.000000 13.48343 
1 1 1   -9  -30   23 o   71.111   12.377   64.041   19.444   64.041   19.444   0.0000   0.0000   71.111   12.377  ?   ?  0.000000 12.37707 
1 1 1   -9  -30   24 o   72.689   8.4409   64.032   13.804   64.570   21.375   63.647   18.081   70.045   13.802   70.895   11.520 -0.8497696 17.97847 
1 1 1   -9  -30   25 o   64.518   8.9268   51.297   12.850   41.597   20.008   58.107   16.764   54.618   15.348   67.450   11.237 -12.83194 19.02139 
1 1 1   -9  -30   26 o   64.465   11.769   54.445   16.752   0.0000   0.0000   54.445   16.752  ?   ?    64.465   11.769 0.000000 11.76936 
1 1 1   -9  -30   27 o   26.669   10.694   5.9089   9.9517   0.0000   0.0000   5.9089   9.9517  ?   ?    26.669   10.694 0.000000 10.69436 
1 1 1   -9  -30   28 o   57.689   8.1656   41.681   10.497   28.679   16.247   50.999   13.754   44.369   14.161   62.750   9.8880 -18.38074 17.27187 
1 1 1   -9  -30   29 o   60.354   9.1052   47.041   12.206   58.286   19.341   39.596   15.736   63.062   13.766   52.134   13.166 10.92821 19.04803 
1 1 1   -9  -30   30 o   60.326   8.4936   46.916   11.421   39.494   16.690   53.452   15.663   50.527   13.951   61.819   11.475 -11.29183 18.06370 
1 1 1   -9  -30   31 o   54.909   13.672   47.174   17.143   47.174   17.143   0.0000   0.0000   54.909   13.672  ?   ?  0.000000 13.67205 
1 1 1   -9  -30   32 o   22.509   10.266  -2.0414   11.731  -2.0414   11.731   0.0000   0.0000   22.509   10.266  ?   ?  0.000000 10.26613 
1 1 1   -9  -30   33 o   39.020   14.412   26.992   17.041   26.992   17.041   0.0000   0.0000   39.020   14.412  ?   ?  0.000000 14.41184 
1 1 1   -9  -29    1 o   93.104   9.9432  101.314   20.894  101.314   20.894   0.0000   0.0000   93.104   9.9432  ?   ?  0.000000 9.943233 
1 1 1   -9  -29    2 o  194.390   6.9487  435.532   30.916  518.072   45.736  366.087   41.952  211.556   9.4544  177.580   10.350 33.97626 14.01819 
1 1 1   -9  -29    3 f  220.553   7.3095  560.895   36.906  661.836   54.085  472.940   50.487  239.026   9.8918  201.735   10.958 37.29138 14.76224 
1 1 1   -9  -29    4 o  175.059   6.7904  353.333   27.199  365.139   40.013  343.191   37.085  177.394   9.8782  172.055   9.4384 5.338516 13.66245 
1 1 1   -9  -29    5 o  171.851   9.3197  342.428   36.578   0.0000   0.0000  342.428   36.578  ?   ?   171.851   9.3197 0.000000 9.319653 
1 1 1   -9  -29    6 o  149.995   9.0098  261.007   30.838   0.0000   0.0000  261.007   30.838  ?   ?   149.995   9.0098 0.000000 9.009831 
1 1 1   -9  -29    7 o  170.376   9.9947  337.577   38.866  337.577   38.866   0.0000   0.0000  170.376   9.9947  ?   ?  0.000000 9.994712 
1 1 1   -9  -29    8 o  385.952   10.211  1729.78   90.265  1804.11  129.133  1658.76  126.223  391.671   14.406  375.348   14.698 16.32306 20.58074 
1 1 1   -9  -29    9 o  342.972   9.3815  1364.27   73.692  1479.93  105.835  1255.43  102.669  355.318   13.015  326.810   13.735 28.50845 18.92171 
1 1 1   -9  -29   10 o  282.779   11.755  935.250   76.037   0.0000   0.0000  935.250   76.037  ?   ?   282.779   11.755 0.000000 11.75506 
1 1 1   -9  -29   11 o  148.405   6.6065  254.523   22.420  255.299   32.866  253.847   30.661  147.926   9.7460  147.668   9.1015 0.2574463 13.33500 
1 1 1   -9  -29   12 f   99.845   9.8644  117.046   22.284  117.046   22.284   0.0000   0.0000   99.845   9.8644  ?   ?  0.000000 9.864421 
1 1 1   -9  -29   14 o  163.739   6.7431  310.243   25.257  316.145   36.776  304.974   34.747  164.436   9.8004  161.616   9.4194 2.819778 13.59315 
1 1 1   -9  -29   15 o  122.684   6.4548  174.308   18.090  174.039   26.938  174.529   24.415  121.803   9.7281  122.236   8.7709 -0.4327011 13.09829 
1 1 1   -9  -29   16 o  124.442   6.7221  179.583   19.105  188.709   26.480  169.674   27.593  126.955   9.1599  120.066   10.119 6.888893 13.64904 
1 1 1   -9  -29   17 o   51.374   13.883   32.555   16.736   0.0000   0.0000   32.555   16.736  ?   ?    51.374   13.883 0.000000 13.88312 
1 1 1   -9  -29   18 o   60.013   13.457   44.584   18.055   0.0000   0.0000   44.584   18.055  ?   ?    60.013   13.457 0.000000 13.45663 
1 1 1   -9  -29   19 o  116.560   6.8574  158.123   18.243  130.177   25.195  188.921   26.449  104.570   10.659  126.720   9.1666 -22.15029 14.05839 
1 1 1   -9  -29   20 o  118.167   11.036  166.764   29.549  166.764   29.549   0.0000   0.0000  118.167   11.036  ?   ?  0.000000 11.03584 
1 1 1   -9  -29   21 o   69.831   8.8822   58.156   13.898   81.531   21.664   41.809   18.116   81.757   11.909   57.555   13.891 24.20240 18.29664 
1 1 1   -9  -29   22 o  109.293   7.0738  140.001   17.628  142.237   25.696  138.014   24.229  108.787   10.431  107.367   9.9573 1.420639 14.42061 
1 1 1   -9  -29   24 o  163.442   10.765  325.833   40.110  325.833   40.110   0.0000   0.0000  163.442   10.765  ?   ?  0.000000 10.76496 
1 1 1   -9  -29   25 o   58.261   8.5131   41.401   11.034   51.157   17.012   34.315   14.498   63.091   12.203   51.343   12.448 11.74800 17.43208 
1 1 1   -9  -29   26 o   15.572   7.5358 -12.5717   8.2428 -29.3732   14.234  -4.0945   10.111   18.481   9.1375   21.370   9.6610 -2.888239 13.29773 
1 1 1   -9  -29   27 o   28.872   11.771   6.2397   12.284   0.0000   0.0000   6.2397   12.284  ?   ?    28.872   11.771 0.000000 11.77129 
1 1 1   -9  -29   28 o   76.793   10.854   76.483   18.576   0.0000   0.0000   76.483   18.576  ?   ?    76.793   10.854 0.000000 10.85412 
1 1 1   -9  -29   29 o   62.728   8.4184   49.413   11.800   67.985   19.468   38.627   14.836   70.357   12.530   52.675   12.479 17.68151 17.68390 
1 1 1   -9  -29   30 o   38.645   11.154   20.667   10.428   28.722   16.877   15.692   13.263   43.434   14.472   34.423   12.714 9.010456 19.26378 
1 1 1   -9  -29   31 o   68.692   8.4588   60.646   13.039   86.644   20.193   42.052   17.077   78.909   11.501   52.127   13.997 26.78246 18.11582 
1 1 1   -9  -29   32 o   49.148   9.6938   32.908   10.534   48.857   17.774   24.274   13.078   55.556   13.972   39.802   12.705 15.75367 18.88494 
1 1 1   -9  -29   34 o   17.416   8.6019 -20.8624   12.502 -20.8624   12.502   0.0000   0.0000   17.416   8.6019  ?   ?  0.000000 8.601933 
1 1 1   -9  -28    1 o  134.359   9.6909  209.413   29.649  209.413   29.649   0.0000   0.0000  134.359   9.6909  ?   ?  0.000000 9.690919 
1 1 1   -9  -28    2 o  165.095   9.9685  315.895   37.552  315.895   37.552   0.0000   0.0000  165.095   9.9685  ?   ?  0.000000 9.968534 
1 1 1   -9  -28    3 o  193.887   6.9423  433.067   30.807  508.576   45.363  368.430   41.970  209.698   9.4608  178.252   10.315 31.44594 13.99663 
1 1 1   -9  -28    4 o   90.006   6.3016   93.608   12.920  100.939   20.044   88.396   16.900   93.022   9.5339   87.145   8.5701 5.877014 12.81962 
1 1 1   -9  -28    5 o  172.367   6.6798  342.345   26.345  365.687   38.669  322.127   35.990  177.682   9.5282  166.746   9.4538 10.93571 13.42239 
1 1 1   -9  -28    7 o   48.144   9.8824   27.776   10.541   0.0000   0.0000   27.776   10.541  ?   ?    48.144   9.8824 0.000000 9.882405 
1 1 1   -9  -28    8 o  125.959   6.4006  183.068   18.421  205.865   27.480  164.463   24.826  133.169   9.0553  118.938   9.1759 14.23096 12.89166 
1 1 1   -9  -28    9 o  214.031   10.122  532.029   49.525   0.0000   0.0000  532.029   49.525  ?   ?   214.031   10.122 0.000000 10.12232 
1 1 1   -9  -28   10 o  273.266   8.1304  863.266   50.876  972.848   73.434  762.115   70.552  289.060   11.102  255.422   12.083 33.63892 16.40943 
1 1 1   -9  -28   11 o   70.689   7.0420   58.190   11.260   71.570   17.189   48.131   14.903   77.957   9.8366   63.539   10.605 14.41787 14.46466 
1 1 1   -9  -28   12 o  143.036   6.5510  236.353   21.424  260.227   31.462  215.712   29.255  149.545   9.2221  136.053   9.4382 13.49200 13.19566 
1 1 1   -9  -28   13 o  152.289   9.7571  270.539   33.884  270.539   33.884   0.0000   0.0000  152.289   9.7571  ?   ?  0.000000 9.757071 
1 1 1   -9  -28   14 o   46.121   12.806   25.755   14.020   25.755   14.020   0.0000   0.0000   46.121   12.806  ?   ?  0.000000 12.80611 
1 1 1   -9  -28   15 o  135.411   6.4027  212.062   19.819  204.066   28.908  219.153   27.224  132.089   9.6125  137.150   8.7038 -5.061127 12.96750 
1 1 1   -9  -28   16 o  112.186   8.7247  147.033   22.262   0.0000   0.0000  147.033   22.262  ?   ?   112.186   8.7247 0.000000 8.724699 
1 1 1   -9  -28   17 o   86.729   7.0672   87.584   13.929   87.157   19.917   87.992   19.489   85.765   10.338   86.258   10.043 -0.4934998 14.41334 
1 1 1   -9  -28   18 o  207.602   10.301  505.848   48.872   0.0000   0.0000  505.848   48.872  ?   ?   207.602   10.301 0.000000 10.30119 
1 1 1   -9  -28   19 o   87.471   10.005   90.747   19.702   0.0000   0.0000   90.747   19.702  ?   ?    87.471   10.005 0.000000 10.00515 
1 1 1   -9  -28   20 o   66.025   8.1035   51.498   12.008   46.488   15.614   58.751   18.788   61.791   11.444   69.395   12.258 -7.604321 16.76984 
1 1 1   -9  -28   21 o   46.628   11.679   26.817   12.456   60.368   19.594   4.0644   16.136   70.124   12.655   32.087   13.328 38.03603 18.37869 
1 1 1   -9  -28   22 o   55.912   10.269   38.070   12.677   30.457   20.348   42.900   16.207   49.673   15.848   58.773   12.418 -9.100193 20.13360 
1 1 1   -9  -28   23 o  219.837   7.6628  566.396   38.559  612.544   55.922  524.571   53.238  226.192   10.816  209.004   11.152 17.18779 15.53530 
1 1 1   -9  -28   24 o   71.850   7.7849   61.366   12.618   74.516   19.491   51.878   16.556   77.868   11.244   64.599   11.606 13.26931 16.15923 
1 1 1   -9  -28   25 o   42.563   14.931   21.885   18.016   21.885   18.016   0.0000   0.0000   42.563   14.931  ?   ?  0.000000 14.93119 
1 1 1   -9  -28   26 o   71.854   8.4519   62.549   13.656   66.280   20.932   59.785   18.019   71.376   13.281   68.499   11.907 2.877167 17.83728 
1 1 1   -9  -28   27 o   63.929   8.9319   50.345   12.733   42.445   19.983   55.745   16.522   55.272   15.266   66.026   11.323 -10.75349 19.00723 
1 1 1   -9  -28   28 o   41.360   13.064   22.911   13.857   0.0000   0.0000   22.911   13.857  ?   ?    41.360   13.064 0.000000 13.06391 
1 1 1   -9  -28   29 o   71.217   11.216   66.453   17.707   0.0000   0.0000   66.453   17.707  ?   ?    71.217   11.216 0.000000 11.21615 
1 1 1   -9  -28   30 o   64.639   13.982   60.018   20.116   60.018   20.116   0.0000   0.0000   64.639   13.982  ?   ?  0.000000 13.98237 
1 1 1   -9  -28   31 o   25.156   10.132   5.5383   8.9744  -4.3967   15.139   10.922   11.144   25.177   11.550   30.344   11.559 -5.166937 16.34103 
1 1 1   -9  -28   32 f   42.973   13.066   27.959   14.014   0.0000   0.0000   27.959   14.014  ?   ?    42.973   13.066 0.000000 13.06645 
1 1 1   -9  -28   33 o   46.698   10.671   30.805   11.174   58.201   17.826   13.074   14.340   62.180   12.927   31.879   12.819 30.30044 18.20571 
1 1 1   -9  -28   34 o   19.454   9.2120  -8.2441   10.935  -8.2441   10.935   0.0000   0.0000   19.454   9.2120  ?   ?  0.000000 9.211960 
1 1 1   -9  -28   35 o   17.252   8.5288 -20.9889   12.392 -20.9889   12.392   0.0000   0.0000   17.252   8.5288  ?   ?  0.000000 8.528792 
1 1 1   -9  -27    1 o  118.675   6.2196  162.257   16.862  192.822   25.345  137.987   22.585  129.123   8.6116  109.066   9.1163 20.05713 12.54063 
1 1 1   -9  -27    2 o   79.799   10.253   74.662   18.324   74.662   18.324   0.0000   0.0000   79.799   10.253  ?   ?  0.000000 10.25318 
1 1 1   -9  -27    3 o  283.089   12.137  929.214   78.581  929.214   78.581   0.0000   0.0000  283.089   12.137  ?   ?  0.000000 12.13689 
1 1 1   -9  -27    4 o  279.161   8.1948  898.194   52.387  1029.07   75.908  779.168   72.389  298.150   11.125  259.103   12.222 39.04691 16.52703 
1 1 1   -9  -27    5 o  234.115   10.998  635.146   58.861  635.146   58.861   0.0000   0.0000  234.115   10.998  ?   ?  0.000000 10.99796 
1 1 1   -9  -27    6 o  164.601   6.5841  312.080   24.794  351.918   36.441  277.738   33.833  174.426   9.1453  154.827   9.5793 19.59869 13.24380 
1 1 1   -9  -27    7 o   77.532   8.4399   70.102   14.759   0.0000   0.0000   70.102   14.759  ?   ?    77.532   8.4399 0.000000 8.439853 
1 1 1   -9  -27    8 o  182.028   9.3640  383.634   38.944   0.0000   0.0000  383.634   38.944  ?   ?   182.028   9.3640 0.000000 9.363970 
1 1 1   -9  -27    9 o  120.579   6.3450  167.723   17.477  195.135   26.435  146.436   23.295  129.703   8.9452  112.240   9.1323 17.46259 12.78345 
1 1 1   -9  -27   10 o  269.256   8.0697  837.045   49.754  898.941   71.726  779.641   69.075  278.097   11.274  258.825   11.672 19.27185 16.22760 
1 1 1   -9  -27   11 o  148.027   9.0340  254.271   30.511   0.0000   0.0000  254.271   30.511  ?   ?   148.027   9.0340 0.000000 9.034048 
1 1 1   -9  -27   12 o   89.868   6.4284   93.486   13.156   74.226   19.130  110.770   18.122   79.235   10.813   97.592   8.1753 -18.35789 13.55605 
1 1 1   -9  -27   13 o  219.876   7.3612  558.534   37.052  600.113   53.627  520.558   51.252  227.069   10.329  211.361   10.611 15.70810 14.80868 
1 1 1   -9  -27   14 o  163.326   9.7124  310.759   36.201  310.759   36.201   0.0000   0.0000  163.326   9.7124  ?   ?  0.000000 9.712442 
1 1 1   -9  -27   15 o   28.695   11.507   4.7580   11.523   4.7580   11.523   0.0000   0.0000   28.695   11.507  ?   ?  0.000000 11.50740 
1 1 1   -9  -27   16 o   68.928   7.1788   55.482   11.177   62.864   16.842   49.670   14.943   72.742   10.395   64.489   10.466 8.253067 14.75088 
1 1 1   -9  -27   17 o   95.281   6.6342  105.332   14.400   90.354   21.363  117.805   19.495   87.271   10.916  100.407   8.5508 -13.13651 13.86640 
1 1 1   -9  -27   18 o  151.107   6.8811  264.497   23.774  257.811   33.667  271.147   33.577  148.333   9.9583  152.229   9.6715 -3.896484 13.88184 
1 1 1   -9  -27   19 o  222.012   10.703  578.991   54.310   0.0000   0.0000  578.991   54.310  ?   ?   222.012   10.703 0.000000 10.70256 
1 1 1   -9  -27   20 o   97.836   9.6925  112.979   21.453   0.0000   0.0000  112.979   21.453  ?   ?    97.836   9.6925 0.000000 9.692486 
1 1 1   -9  -27   21 f  102.515   7.0173  122.441   16.392   99.634   22.233  149.603   24.263   91.367   10.825  112.655   9.4829 -21.28786 14.39099 
1 1 1   -9  -27   22 o   79.607   8.4445   74.787   15.176   77.901   22.941   72.365   20.236   79.788   12.989   77.262   11.799 2.525986 17.54785 
1 1 1   -9  -27   23 o  111.438   7.0829  145.108   18.001  137.529   26.099  151.984   24.860  107.149   10.771  113.145   9.6774 -5.994995 14.47986 
1 1 1   -9  -27   24 o   45.566   11.431   25.850   11.918   27.961   19.200   24.526   15.202   47.585   15.414   44.515   13.624 3.070038 20.57189 
1 1 1   -9  -27   25 o   21.121   9.5389  -4.5479   9.8272  -4.3058   16.405  -4.6833   12.273   28.155   12.550   23.912   10.742 4.242907 16.51910 
1 1 1   -9  -27   26 o   30.079   12.348   5.3044   13.634   5.3044   13.634   0.0000   0.0000   30.079   12.348  ?   ?  0.000000 12.34841 
1 1 1   -9  -27   27 o   55.632   9.2696   38.227   11.406   48.110   16.669   29.525   15.641   61.056   12.334   47.286   13.664 13.76995 18.40740 
1 1 1   -9  -27   28 o   44.041   10.497   24.901   10.447   33.391   15.395   17.654   14.224   49.898   13.241   37.816   13.267 12.08225 18.74397 
1 1 1   -9  -27   30 o   23.471   10.446  -1.6968   11.323   0.0000   0.0000  -1.6968   11.323  ?   ?    23.471   10.446 0.000000 10.44625 
1 1 1   -9  -27   31 o   40.652   12.863   23.280   13.429   0.0000   0.0000   23.280   13.429  ?   ?    40.652   12.863 0.000000 12.86302 
1 1 1   -9  -27   32 o   49.701   10.053   33.034   11.060   8.8350   17.823   48.191   14.105   32.084   13.701   59.764   10.688 -27.68071 17.37641 
1 1 1   -9  -27   33 o   44.060   10.660   27.084   10.650   37.491   17.090   20.478   13.616   48.530   14.356   37.209   12.986 11.32025 19.35759 
1 1 1   -9  -27   34 o   31.737   12.489   13.238   13.330   13.238   13.330   0.0000   0.0000   31.737   12.489  ?   ?  0.000000 12.48922 
1 1 1   -9  -27   35 o   65.736   13.907   68.986   20.302   68.986   20.302   0.0000   0.0000   65.736   13.907  ?   ?  0.000000 13.90712 
1 1 1   -9  -27   36 o   32.797   13.248   16.912   15.391   16.912   15.391   0.0000   0.0000   32.797   13.248  ?   ?  0.000000 13.24774 
1 1 1   -9  -26    1 o   63.482   6.7051   46.810   9.6106   57.006   15.632   40.613   12.186   69.633   10.086   58.674   9.3750 10.95869 13.76997 
1 1 1   -9  -26    2 o  129.753   6.3557  193.848   18.848  215.305   28.415  176.993   25.185  136.452   9.1366  123.684   8.9428 12.76826 12.78480 
1 1 1   -9  -26    3 o  259.645   11.595  779.975   68.843  779.975   68.843   0.0000   0.0000  259.645   11.595  ?   ?  0.000000 11.59525 
1 1 1   -9  -26    4 o  184.642   10.190  394.299   42.964  394.299   42.964   0.0000   0.0000  184.642   10.190  ?   ?  0.000000 10.18961 
1 1 1   -9  -26    5 o  207.595   10.545  498.586   50.019  498.586   50.019   0.0000   0.0000  207.595   10.545  ?   ?  0.000000 10.54505 
1 1 1   -9  -26    6 o  139.040   6.4276  222.657   20.432  240.804   30.551  207.973   27.482  144.245   9.2885  134.051   8.9951 10.19376 12.93008 
1 1 1   -9  -26    7 o  167.520   9.0889  324.443   34.774   0.0000   0.0000  324.443   34.774  ?   ?   167.520   9.0889 0.000000 9.088940 
1 1 1   -9  -26    8 o  140.075   8.6576  226.999   27.665   0.0000   0.0000  226.999   27.665  ?   ?   140.075   8.6576 0.000000 8.657599 
1 1 1   -9  -26    9 o  161.932   9.0554  303.434   33.481   0.0000   0.0000  303.434   33.481  ?   ?   161.932   9.0554 0.000000 9.055354 
1 1 1   -9  -26   10 o   61.516   6.7058   44.051   9.3038   54.833   14.462   36.438   12.152   68.266   9.4980   55.329   9.9465 12.93747 13.75300 
1 1 1   -9  -26   11 o  134.542   6.3060  208.685   19.395  238.623   28.820  183.901   26.222  143.517   8.8022  125.863   9.1506 17.65397 12.69690 
1 1 1   -9  -26   12 o  118.875   6.1871  163.027   16.803  183.266   25.042  146.452   22.662  125.673   8.7467  112.254   8.8784 13.41833 12.46318 
1 1 1   -9  -26   13 o  152.941   6.5498  269.860   22.911  290.711   33.754  252.046   31.199  158.233   9.3470  147.310   9.2858 10.92314 13.17545 
1 1 1   -9  -26   14 o  157.047   9.6273  286.863   34.494  286.863   34.494   0.0000   0.0000  157.047   9.6273  ?   ?  0.000000 9.627322 
1 1 1   -9  -26   15 o   44.947   8.8249   24.185   8.7683   11.828   13.552   33.083   11.500   35.182   12.876   52.556   9.9082 -17.37428 16.24690 
1 1 1   -9  -26   16 o  103.295   9.7609  125.009   22.840  125.009   22.840   0.0000   0.0000  103.295   9.7609  ?   ?  0.000000 9.760875 
1 1 1   -9  -26   17 o   52.804   8.1881   33.024   9.5910   22.607   14.731   40.689   12.636   43.723   13.417   58.398   9.7845 -14.67473 16.60563 
1 1 1   -9  -26   18 o   91.507   6.5600   97.146   13.670  107.402   20.849   89.412   18.105   95.606   9.6444   87.253   9.1891 8.352821 13.32117 
1 1 1   -9  -26   19 f   99.796   7.0835  115.727   16.100  105.763   22.362  126.451   23.199   94.601   10.487  103.701   9.8779 -9.099838 14.40671 
1 1 1   -9  -26   20 o  113.277   9.9605  150.974   25.602   0.0000   0.0000  150.974   25.602  ?   ?   113.277   9.9605 0.000000 9.960503 
1 1 1   -9  -26   21 o   95.913   9.7398  108.609   21.119   0.0000   0.0000  108.609   21.119  ?   ?    95.913   9.7398 0.000000 9.739805 
1 1 1   -9  -26   22 o  105.075   7.1364  128.647   17.088  107.581   23.640  151.696   24.728   94.925   11.071  113.429   9.5999 -18.50396 14.65362 
1 1 1   -9  -26   23 o   81.524   7.5266   77.936   13.908   60.644   20.649   92.295   18.816   70.098   13.337   88.239   9.4487 -18.14168 16.34476 
1 1 1   -9  -26   24 o  103.766   7.4327  126.130   17.564  139.637   26.760  115.909   23.279  107.893   10.972   98.406   10.480 9.486656 15.17295 
1 1 1   -9  -26   25 o   44.275   11.502   24.404   11.779   29.523   18.796   21.093   15.115   48.568   15.197   41.887   13.684 6.681320 20.45049 
1 1 1   -9  -26   26 o   28.360   10.756   7.3355   9.6217  -0.0007   14.132   13.675   13.137   27.927   12.066   35.411   12.717 -7.484825 17.53040 
1 1 1   -9  -26   27 o   56.891   13.454   42.086   17.269   42.086   17.269   0.0000   0.0000   56.891   13.454  ?   ?  0.000000 13.45373 
1 1 1   -9  -26   28 o   58.355   14.712   45.990   19.673   45.990   19.673   0.0000   0.0000   58.355   14.712  ?   ?  0.000000 14.71171 
1 1 1   -9  -26   29 o   77.277   8.0274   72.453   14.014   78.030   21.448   68.299   18.512   77.375   12.519   73.027   11.432 4.348190 16.95381 
1 1 1   -9  -26   30 o   26.630   11.219   3.3470   11.679   0.0000   0.0000   3.3470   11.679  ?   ?    26.630   11.219 0.000000 11.21895 
1 1 1   -9  -26   31 o   20.140   9.1176  -3.4030   9.0416   0.0000   0.0000  -3.4030   9.0416  ?   ?    20.140   9.1176 0.000000 9.117608 
1 1 1   -9  -26   32 o  113.643   7.1559  157.835   18.548  192.936   27.697  129.296   24.975  122.228   9.9714   98.465   11.267 23.76363 15.04563 
1 1 1   -9  -26   33 o   49.400   9.9750   32.680   10.907   33.581   17.318   32.088   14.042   46.362   14.599   46.842   12.741 -0.4800720 19.37722 
1 1 1   -9  -26   34 o   28.256   10.636   9.7113   9.3691 -20.6312   15.019   29.042   11.988   20.168   9.8523   44.891   11.574 -24.72321 15.19978 
1 1 1   -9  -26   35 o   26.260   10.815   6.4743   10.502 -17.4366   14.990   29.521   14.717   20.707   10.054   43.184   13.438 -22.47703 16.78251 
1 1 1   -9  -26   36 o   36.930   13.178   21.955   14.082   21.955   14.082   0.0000   0.0000   36.930   13.178  ?   ?  0.000000 13.17764 
1 1 1   -9  -26   37 o   17.735   8.3217  -5.3291   8.5649  -5.3291   8.5649   0.0000   0.0000   17.735   8.3217  ?   ?  0.000000 8.321745 
1 1 1   -9  -25    1 o  140.690   6.4691  227.746   20.809  267.276   31.078  195.624   28.015  152.193   8.9471  130.062   9.4607 22.13072 13.02133 
1 1 1   -9  -25    2 o  172.184   6.7294  341.000   26.511  349.815   38.904  333.357   36.225  174.069   9.7886  169.968   9.3329 4.100479 13.52478 
1 1 1   -9  -25    3 o  604.963   21.061  4283.37  291.636  4283.37  291.636   0.0000   0.0000  604.963   21.061  ?   ?  0.000000 21.06088 
1 1 1   -9  -25    4 o  406.103   15.248  1913.87  141.699  1913.87  141.699   0.0000   0.0000  406.103   15.248  ?   ?  0.000000 15.24768 
1 1 1   -9  -25    5 o  276.073   11.949  881.555   75.444  881.555   75.444   0.0000   0.0000  276.073   11.949  ?   ?  0.000000 11.94899 
1 1 1   -9  -25    6 o  110.862   8.4405  142.229   21.290   0.0000   0.0000  142.229   21.290  ?   ?   110.862   8.4405 0.000000 8.440475 
1 1 1   -9  -25    7 o  148.714   6.5075  254.603   22.131  293.952   32.949  222.256   29.874  159.508   9.0477  138.570   9.4610 20.93802 13.09089 
1 1 1   -9  -25    8 f  147.456   6.4342  250.345   21.697  284.812   31.970  220.913   29.543  156.991   8.9199  138.132   9.3853 18.85818 12.94789 
1 1 1   -9  -25    9 o  137.159   8.6158  217.563   26.954   0.0000   0.0000  217.563   26.954  ?   ?   137.159   8.6158 0.000000 8.615836 
1 1 1   -9  -25   10 o  205.827   9.8371  490.145   46.282   0.0000   0.0000  490.145   46.282  ?   ?   205.827   9.8371 0.000000 9.837089 
1 1 1   -9  -25   11 o  125.745   6.2813  182.255   18.049  172.423   26.623  190.619   24.554  121.834   9.6098  128.331   8.3923 -6.497002 12.75846 
1 1 1   -9  -25   12 o   92.260   6.3708   98.366   13.391  108.907   20.668   90.739   17.581   96.656   9.4483   88.251   8.8075 8.404205 12.91677 
1 1 1   -9  -25   13 o  152.454   6.5369  267.951   22.793  313.742   33.821  229.849   30.851  164.585   8.9981  140.682   9.6241 23.90294 13.17535 
1 1 1   -9  -25   14 o   38.678   7.8941   17.880   6.7624   21.382   11.438   15.998   8.3848   42.220   11.506   36.554   9.8045 5.665863 15.11677 
1 1 1   -9  -25   15 o  344.004   9.4007  1371.13   74.066  1458.50  105.996  1287.77  103.536  353.024   13.120  331.404   13.657 21.61981 18.93846 
1 1 1   -9  -25   16 f  276.491   8.2134  884.451   52.002  977.670   74.754  797.042   72.387  289.534   11.284  261.026   12.130 28.50726 16.56726 
1 1 1   -9  -25   17 o  167.027   9.8864  325.152   37.686  325.152   37.686   0.0000   0.0000  167.027   9.8864  ?   ?  0.000000 9.886413 
1 1 1   -9  -25   18 o  330.848   9.2195  1271.50   69.857  1288.85   99.939  1254.91   97.685  330.812   13.205  326.505   13.077 4.307526 18.58444 
1 1 1   -9  -25   19 o  430.888   11.119  2171.90  109.738  2379.19  156.474  1971.27  153.942  447.014   15.292  405.503   16.595 41.51111 22.56640 
1 1 1   -9  -25   20 o   84.744   7.4309   83.718   14.290   94.495   19.600   71.490   20.879   89.575   9.6995   77.118   12.217 12.45702 15.59908 
1 1 1   -9  -25   21 o   45.689   12.864   25.375   14.042   0.0000   0.0000   25.375   14.042  ?   ?    45.689   12.864 0.000000 12.86373 
1 1 1   -9  -25   22 o  157.807   9.8810  292.379   35.567   0.0000   0.0000  292.379   35.567  ?   ?   157.807   9.8810 0.000000 9.881021 
1 1 1   -9  -25   23 o   85.151   6.9700   84.596   13.487   78.080   18.730   91.612   19.436   80.925   10.331   87.908   9.8118 -6.982315 14.24798 
1 1 1   -9  -25   24 o   57.578   10.519   40.221   13.373   31.456   20.322   46.914   17.759   50.626   15.797   61.571   12.991 -10.94506 20.45246 
1 1 1   -9  -25   25 o  162.313   7.0402  307.176   26.134  332.378   39.022  286.678   35.192  167.310   10.223  155.499   9.9242 11.81174 14.24752 
1 1 1   -9  -25   26 o  110.007   7.0227  141.787   17.618  153.946   25.669  130.959   24.224  113.429   9.9731  104.432   10.250 8.997429 14.30152 
1 1 1   -9  -25   27 o   58.413   13.285   43.659   17.387   43.659   17.387   0.0000   0.0000   58.413   13.285  ?   ?  0.000000 13.28539 
1 1 1   -9  -25   28 o   89.537   10.955   99.140   22.018   99.140   22.018   0.0000   0.0000   89.537   10.955  ?   ?  0.000000 10.95468 
1 1 1   -9  -25   29 o   47.399   10.064   28.350   10.597   24.451   15.607   31.684   14.434   43.330   13.885   49.119   12.719 -5.789551 18.82988 
1 1 1   -9  -25   30 o   26.071   10.198   5.8874   8.8433   5.5345   13.035   6.1883   12.037   29.163   12.034   28.807   11.687 0.3558083 16.77466 
1 1 1   -9  -25   31 o   91.661   10.047  106.168   20.767   0.0000   0.0000  106.168   20.767  ?   ?    91.661   10.047 0.000000 10.04739 
1 1 1   -9  -25   32 o   82.232   10.462   87.488   19.276   0.0000   0.0000   87.488   19.276  ?   ?    82.232   10.462 0.000000 10.46203 
1 1 1   -9  -25   33 o   82.986   7.7419   85.485   14.558   99.061   21.849   74.644   19.524   85.797   11.390   73.844   11.941 11.95331 16.50162 
1 1 1   -9  -25   34 o   74.492   7.5845   69.484   12.772   66.658   18.755   71.928   17.440   68.466   12.406   72.878   10.762 -4.411919 16.42357 
1 1 1   -9  -25   35 o   36.775   11.497   19.457   10.759   8.6225   14.856   31.408   15.603   29.978   12.642   44.662   13.827 -14.68377 18.73513 
1 1 1   -9  -25   36 o   29.916   10.558   12.108   9.0185   6.7232   11.325   21.443   14.910   26.812   11.154   37.059   13.515 -10.24612 17.52301 
1 1 1   -9  -25   37 o   33.291   12.013   16.879   11.739   16.879   11.739   0.0000   0.0000   33.291   12.013  ?   ?  0.000000 12.01290 
1 1 1   -9  -25   38 o   14.410   6.8980  -6.9943   6.4812  -6.9943   6.4812   0.0000   0.0000   14.410   6.8980  ?   ?  0.000000 6.898029 
1 1 1   -9  -24    1 o  182.406   6.8577  382.485   28.625  431.279   42.190  340.865   38.965  193.458   9.5426  171.891   9.9306 21.56705 13.77234 
1 1 1   -9  -24    2 o  615.941   21.314  4420.42  300.496  4420.42  300.496   0.0000   0.0000  615.941   21.314  ?   ?  0.000000 21.31355 
1 1 1   -9  -24    3 o  356.859   9.6022  1465.57   78.482  1543.31  112.769  1392.55  109.294  365.505   13.482  347.111   13.762 18.39493 19.26532 
1 1 1   -9  -24    4 o  394.513   10.284  1792.42   92.930  1909.52  133.085  1680.99  129.822  406.319   14.310  381.055   14.890 25.26443 20.65165 
1 1 1   -9  -24    6 o  187.133   10.216  404.442   43.659  404.442   43.659   0.0000   0.0000  187.133   10.216  ?   ?  0.000000 10.21580 
1 1 1   -9  -24    7 o  126.322   6.3942  183.734   18.456  187.861   27.788  180.477   24.688  127.383   9.5863  124.956   8.6724 2.427338 12.92700 
1 1 1   -9  -24    8 o  378.529   9.9426  1652.05   86.203  1878.35  123.580  1437.59  120.305  402.688   13.406  351.769   14.953 50.91919 20.08220 
1 1 1   -9  -24    9 o  142.553   6.4331  233.954   20.969  327.501   31.465  159.217   28.124  168.514   8.1695  117.011   10.600 51.50284 13.38246 
1 1 1   -9  -24   10 o   11.832   5.6897  -6.8093   4.5223   0.0000   0.0000  -6.8093   4.5223  ?   ?    11.832   5.6897 0.000000 5.689685 
1 1 1   -9  -24   11 o  247.042   10.762  706.427   60.802   0.0000   0.0000  706.427   60.802  ?   ?   247.042   10.762 0.000000 10.76193 
1 1 1   -9  -24   12 o  135.462   6.3881  211.442   19.782  263.942   29.764  169.901   26.475  151.082   8.6295  120.953   9.6277 30.12931 12.92904 
1 1 1   -9  -24   13 f  171.473   6.7039  338.771   26.302  405.605   38.742  281.634   35.822  187.273   9.0510  155.787   10.084 31.48608 13.55055 
1 1 1   -9  -24   14 o  160.264   6.5912  296.032   24.164  331.167   35.824  266.703   32.731  169.082   9.2779  151.648   9.4622 17.43404 13.25195 
1 1 1   -9  -24   15 o  290.124   8.3894  972.330   55.739  1129.96   80.345  826.075   77.392  311.827   11.258  266.039   12.727 45.78784 16.99139 
1 1 1   -9  -24   16 o  219.200   7.3045  554.599   36.654  638.335   53.299  479.461   50.489  234.507   9.9369  202.915   10.894 31.59227 14.74501 
1 1 1   -9  -24   17 o  306.540   8.7544  1088.01   61.457  1113.62   88.092  1063.72   85.780  308.540   12.480  301.559   12.435 6.980896 17.61782 
1 1 1   -9  -24   19 o   26.986   9.6401   7.2453   7.5385  -7.0759   11.959   16.689   9.7111   22.920   10.419   37.409   10.753 -14.48962 14.97286 
1 1 1   -9  -24   20 o   75.316   6.7633   66.005   11.553   66.724   17.927   65.495   15.109   74.897   10.748   74.591   9.0190 0.3059006 14.03109 
1 1 1   -9  -24   21 f  148.817   6.8209  256.379   23.208  244.701   32.541  268.469   33.109  144.597   9.8760  151.577   9.5771 -6.980148 13.75702 
1 1 1   -9  -24   22 o   88.242   10.798   92.461   21.389   0.0000   0.0000   92.461   21.389  ?   ?    88.242   10.798 0.000000 10.79846 
1 1 1   -9  -24   23 o   85.979   10.150   87.682   19.621   0.0000   0.0000   87.682   19.621  ?   ?    85.979   10.150 0.000000 10.15009 
1 1 1   -9  -24   24 o  153.839   6.9653  274.881   24.501  250.529   34.604  299.360   34.694  145.659   10.432  159.662   9.5222 -14.00337 14.12446 
1 1 1   -9  -24   25 o  206.490   7.5345  496.826   35.606  494.468   51.581  498.973   49.212  204.090   11.066  205.379   10.487 -1.289200 15.24584 
1 1 1   -9  -24   26 o  100.891   11.533  122.945   26.195  122.945   26.195   0.0000   0.0000  100.891   11.533  ?   ?  0.000000 11.53259 
1 1 1   -9  -24   27 o  168.558   7.1501  332.621   27.566  366.676   40.511  303.258   37.618  175.176   10.131  159.105   10.370 16.07115 14.49750 
1 1 1   -9  -24   28 o   59.013   8.9244   42.230   11.697   46.476   17.044   38.450   16.081   60.459   12.702   54.779   13.002 5.679996 18.17645 
1 1 1   -9  -24   30 o   67.052   8.0795   54.505   12.169   57.819   20.030   52.565   15.321   66.002   13.687   64.549   10.731 1.453407 17.39209 
1 1 1   -9  -24   31 o   19.969   9.0054  -3.3516   8.7218   2.3205   14.422  -6.6223   10.951   28.485   12.247   21.148   9.7464 7.337461 15.65224 
1 1 1   -9  -24   32 o   50.589   12.640   34.953   14.616   0.0000   0.0000   34.953   14.616  ?   ?    50.589   12.640 0.000000 12.63993 
1 1 1   -9  -24   33 o   37.701   12.979   19.278   13.582   0.0000   0.0000   19.278   13.582  ?   ?    37.701   12.979 0.000000 12.97940 
1 1 1   -9  -24   34 o   24.023   9.9729   3.7913   9.0274 -17.2148   13.774   19.610   11.953   20.169   9.7556   37.460   12.164 -17.29068 15.59284 
1 1 1   -9  -24   35 o   28.661   10.071   10.442   8.1978   2.0062   10.839   21.719   12.532   24.247   10.522   38.608   12.449 -14.36087 16.29939 
1 1 1   -9  -24   36 o   18.050   8.3170  -4.0678   7.9682 -12.2821   9.7779   12.173   13.749   17.108   8.2616   31.477   12.588 -14.36905 15.05685 
1 1 1   -9  -24   37 o   31.020   10.289   13.422   8.5329   24.539   10.658  -6.4203   14.240   40.962   11.083   22.971   10.763 17.99183 15.44951 
1 1 1   -9  -24   38 o   42.677   12.491   29.301   12.997   29.301   12.997   0.0000   0.0000   42.677   12.491  ?   ?  0.000000 12.49109 
1 1 1   -9  -24   39 o   19.116   8.8309  -3.2617   9.0676  -3.2617   9.0676   0.0000   0.0000   19.116   8.8309  ?   ?  0.000000 8.830929 
1 1 1   -9  -23    1 o  269.166   11.814  834.888   72.719  834.888   72.719   0.0000   0.0000  269.166   11.814  ?   ?  0.000000 11.81374 
1 1 1   -9  -23    2 o  396.787   10.305  1810.83   93.657  1971.25  134.303  1658.95  130.673  413.376   14.193  379.020   15.069 34.35648 20.70108 
1 1 1   -9  -23    3 o  101.429   6.3873  118.523   14.777   89.490   21.894  142.813   20.025   87.506   11.168  111.246   7.9038 -23.73971 13.68196 
1 1 1   -9  -23    4 o  444.727   15.918  2287.24  162.022   0.0000   0.0000  2287.24  162.022  ?   ?   444.727   15.918 0.000000 15.91780 
1 1 1   -9  -23    5 o  203.890   7.1348  477.875   33.297  521.820   48.681  439.241   45.644  212.783   10.008  195.155   10.238 17.62819 14.31712 
1 1 1   -9  -23    6 o  330.021   13.179  1258.15   99.507  1258.15   99.507   0.0000   0.0000  330.021   13.179  ?   ?  0.000000 13.17914 
1 1 1   -9  -23    7 o  449.215   16.387  2340.59  168.467  2340.59  168.467   0.0000   0.0000  449.215   16.387  ?   ?  0.000000 16.38661 
1 1 1   -9  -23    8 o  343.235   9.3378  1356.50   73.406  1437.10  105.291  1280.27  102.393  352.543   13.051  332.630   13.456 19.91245 18.74493 
1 1 1   -9  -23    9 o  215.170   7.2416  532.622   35.669  629.704   52.067  446.762   48.965  233.652   9.7419  196.564   10.909 37.08763 14.62571 
1 1 1   -9  -23   10 f  119.682   6.3576  164.999   17.381  180.546   26.240  152.846   23.199  124.885   9.2309  114.897   8.8766 9.987999 12.80635 
1 1 1   -9  -23   11 o  164.907   6.6036  313.006   24.914  340.455   36.429  288.887   34.148  171.660   9.2919  158.060   9.4676 13.60005 13.26551 
1 1 1   -9  -23   12 o  306.901   12.230  1091.80   85.872   0.0000   0.0000  1091.80   85.872  ?   ?   306.901   12.230 0.000000 12.22992 
1 1 1   -9  -23   13 o  280.633   8.2113  907.843   52.769  1072.11   76.239  756.765   73.114  304.334   10.945  255.214   12.535 49.12053 16.64124 
1 1 1   -9  -23   14 o  203.687   7.0792  477.990   33.006  571.761   48.209  395.256   45.283  222.363   9.4790  184.558   10.749 37.80513 14.33180 
1 1 1   -9  -23   15 o   77.083   6.4854   68.830   11.354   59.123   17.765   75.533   14.762   70.568   11.368   80.550   8.1046 -9.982193 13.96087 
1 1 1   -9  -23   16 o  175.580   6.6962  355.395   26.903  412.895   39.366  305.002   36.852  188.826   9.1210  162.053   9.9682 26.77266 13.51137 
1 1 1   -9  -23   17 o   39.915   8.5321   19.099   7.5704   23.618   13.233   16.900   9.2301   44.405   12.483   37.605   10.371 6.799541 16.22894 
1 1 1   -9  -23   18 o   71.106   7.0358   58.857   11.319   70.729   17.084   49.569   15.111   77.507   9.8364   64.523   10.582 12.98410 14.44792 
1 1 1   -9  -23   20 o  130.662   6.4208  197.320   19.174  218.257   27.788  178.293   26.490  136.931   8.9005  123.585   9.4212 13.34573 12.96059 
1 1 1   -9  -23   21 o  176.926   6.8620  361.973   27.779  392.264   40.406  334.825   38.253  183.421   9.6434  169.345   9.8967 14.07625 13.81810 
1 1 1   -9  -23   22 o  139.074   6.8180  223.967   21.671  184.707   30.210  265.587   31.104  125.329   10.614  150.920   9.0316 -25.59141 13.93684 
1 1 1   -9  -23   23 o   77.624   10.445   71.659   18.116   0.0000   0.0000   71.659   18.116  ?   ?    77.624   10.445 0.000000 10.44508 
1 1 1   -9  -23   24 o   97.188   10.450  111.955   22.917   0.0000   0.0000  111.955   22.917  ?   ?    97.188   10.450 0.000000 10.45001 
1 1 1   -9  -23   25 o  150.338   6.9293  262.517   23.817  264.766   33.719  260.278   33.647  149.980   9.8617  148.672   9.9291 1.308136 13.99430 
1 1 1   -9  -23   26 o  195.089   7.4065  443.512   33.064  472.155   48.027  417.704   45.588  199.651   10.531  187.693   10.639 11.95828 14.96912 
1 1 1   -9  -23   27 o   71.976   8.5993   61.620   13.909   79.773   21.808   49.175   18.058   80.714   12.164   62.760   12.980 17.95376 17.78849 
1 1 1   -9  -23   28 o   61.246   11.079   46.309   14.983   0.0000   0.0000   46.309   14.983  ?   ?    61.246   11.079 0.000000 11.07894 
1 1 1   -9  -23   29 o   17.329   8.1085  -7.4503   8.0353  -3.0862   15.507  -9.0522   9.3950   27.681   12.278   18.547   8.7071 9.133535 15.05176 
1 1 1   -9  -23   30 o   76.550   12.702   75.063   21.510   75.063   21.510   0.0000   0.0000   76.550   12.702  ?   ?  0.000000 12.70247 
1 1 1   -9  -23   31 o   46.104   10.558   27.231   10.919   22.000   17.427   30.611   14.009   41.588   14.677   48.110   12.567 -6.522095 19.32210 
1 1 1   -9  -23   32 o   39.214   13.168   20.101   13.970   20.101   13.970   0.0000   0.0000   39.214   13.168  ?   ?  0.000000 13.16841 
1 1 1   -9  -23   33 o   95.278   10.244  115.858   22.025   0.0000   0.0000  115.858   22.025  ?   ?    95.278   10.244 0.000000 10.24439 
1 1 1   -9  -23   34 o   78.043   10.894   80.462   18.960   0.0000   0.0000   80.462   18.960  ?   ?    78.043   10.894 0.000000 10.89371 
1 1 1   -9  -23   35 o   89.787   7.2767   99.631   14.850   69.982   20.521  132.219   21.515   69.562   13.354  101.169   9.3836 -31.60663 16.32123 
1 1 1   -9  -23   36 o   10.989   5.5363 -19.1258   6.4247 -24.3111   7.3924  -3.1182   12.989   11.314   5.7282   23.657   10.795 -12.34244 12.22039 
1 1 1   -9  -23   37 o   15.404   7.2518  -5.7150   6.5985  -3.6185   8.4135  -9.0651   10.636   18.756   8.6071   19.046   9.0381 -0.2901497 12.48074 
1 1 1   -9  -23   38 o   24.325   9.6201   6.3718   7.9441   3.6938   10.682   9.6859   11.883   24.360   10.508   28.533   11.598 -4.172884 15.65040 
1 1 1   -9  -23   39 o   53.649   12.374   45.241   14.908   45.241   14.908   0.0000   0.0000   53.649   12.374  ?   ?  0.000000 12.37399 
1 1 1   -9  -23   40 o   26.377   10.358   8.7976   9.1513   8.7976   9.1513   0.0000   0.0000   26.377   10.358  ?   ?  0.000000 10.35780 
1 1 1   -9  -22    1 o  184.178   6.8555  389.699   28.895  428.687   42.300  355.591   39.564  192.986   9.5913  175.696   9.8624 17.28958 13.75713 
1 1 1   -9  -22    2 o  227.394   7.4467  593.981   38.766  614.561   56.338  575.473   53.426  231.044   10.665  223.580   10.453 7.464264 14.93347 
1 1 1   -9  -22    3 o  481.992   16.954  2682.50  187.039   0.0000   0.0000  2682.50  187.039  ?   ?   481.992   16.954 0.000000 16.95393 
1 1 1   -9  -22    4 o  310.566   8.7421  1108.38   62.178  1219.98   89.741  1005.35   86.229  325.474   12.048  295.326   12.767 30.14798 17.55427 
1 1 1   -9  -22    5 o  155.195   6.6617  276.895   23.645  275.634   34.988  277.954   32.080  154.560   9.9271  155.298   9.0502 -0.7375641 13.43330 
1 1 1   -9  -22    6 o  265.048   8.0605  807.451   48.919  791.013   70.777  822.486   67.690  261.916   11.818  267.181   11.076 -5.265289 16.19683 
1 1 1   -9  -22    7 o  279.098   11.941  898.519   76.225  898.519   76.225   0.0000   0.0000  279.098   11.941  ?   ?  0.000000 11.94118 
1 1 1   -9  -22    8 o  331.426   13.203  1268.81  100.114  1268.81  100.114   0.0000   0.0000  331.426   13.203  ?   ?  0.000000 13.20320 
1 1 1   -9  -22    9 o  393.182   14.846  1790.01  133.577  1790.01  133.577   0.0000   0.0000  393.182   14.846  ?   ?  0.000000 14.84631 
1 1 1   -9  -22   10 o  100.473   6.2741  116.362   14.379  134.930   21.424  101.143   19.396  107.965   8.7305   93.315   9.1862 14.65057 12.67311 
1 1 1   -9  -22   11 o   49.541   7.5417   28.851   8.2952   41.947   14.594   22.601   10.082   59.362   11.133   43.425   10.287 15.93713 15.15797 
1 1 1   -9  -22   12 o  280.094   8.2127  903.401   52.677  1049.53   76.059  768.694   73.026  301.376   11.028  257.570   12.404 43.80606 16.59719 
1 1 1   -9  -22   13 o  156.344   8.9931  282.506   32.096   0.0000   0.0000  282.506   32.096  ?   ?   156.344   8.9931 0.000000 8.993111 
1 1 1   -9  -22   14 o   92.181   6.4056   98.143   13.452  115.635   20.793   85.551   17.642   99.733   9.1979   85.670   9.1229 14.06250 12.95485 
1 1 1   -9  -22   15 o  147.698   6.4307  251.304   21.721  285.974   31.904  221.348   29.656  157.234   8.8874  138.184   9.4181 19.05042 12.94939 
1 1 1   -9  -22   16 o   78.139   6.5205   70.718   11.574  106.197   18.541   48.069   14.814   95.586   8.5516   63.645   10.521 31.94109 13.55788 
1 1 1   -9  -22   17 o   52.466   7.3259   32.316   8.5713   50.137   14.720   23.174   10.543   65.059   10.205   43.866   10.603 21.19308 14.71622 
1 1 1   -9  -22   18 o  309.909   8.7247  1110.67   61.923  1304.11   89.052  929.565   86.164  334.709   11.623  281.802   13.376 52.90729 17.72066 
1 1 1   -9  -22   19 o  157.253   6.6213  285.422   23.816  308.099   34.918  265.696   32.567  162.833   9.3941  151.163   9.4451 11.67017 13.32140 
1 1 1   -9  -22   20 o  109.934   9.6515  141.255   24.077  141.255   24.077   0.0000   0.0000  109.934   9.6515  ?   ?  0.000000 9.651504 
1 1 1   -9  -22   21 o  164.028   9.7388  313.645   36.456  313.645   36.456   0.0000   0.0000  164.028   9.7388  ?   ?  0.000000 9.738832 
1 1 1   -9  -22   22 f   93.155   6.6652  100.654   14.140   96.163   21.071  104.333   19.071   90.282   10.369   94.421   8.9162 -4.139107 13.67524 
1 1 1   -9  -22   23 o   24.040   9.5137   3.7301   7.7739  -3.0996   10.170   13.328   12.057   22.553   9.9761   35.293   12.225 -12.74064 15.77903 
1 1 1   -9  -22   24 o  107.554   9.5178  135.873   23.225   0.0000   0.0000  135.873   23.225  ?   ?   107.554   9.5178 0.000000 9.517753 
1 1 1   -9  -22   26 o  122.113   6.8471  173.375   19.091  156.772   26.336  191.760   27.714  115.141   10.079  127.618   9.5421 -12.47679 13.87940 
1 1 1   -9  -22   27 o   70.453   12.455   60.951   19.381   0.0000   0.0000   60.951   19.381  ?   ?    70.453   12.455 0.000000 12.45519 
1 1 1   -9  -22   28 o  162.313   6.9970  307.682   25.974  306.798   37.619  308.487   35.907  160.371   10.287  161.122   9.7671 -0.7512207 14.18498 
1 1 1   -9  -22   29 o  158.399   6.9608  294.129   25.214  286.341   36.446  301.277   34.920  154.218   10.369  158.714   9.6430 -4.496307 14.16014 
1 1 1   -9  -22   30 o   87.277   7.6057   90.624   15.065  102.539   23.080   81.778   19.886   90.969   11.311   81.316   10.946 9.653198 15.73990 
1 1 1   -9  -22   31 o   52.249   14.432   36.680   17.858   36.680   17.858   0.0000   0.0000   52.249   14.432  ?   ?  0.000000 14.43205 
1 1 1   -9  -22   32 o   31.459   11.070   11.528   9.9088   15.246   14.938   8.6060   13.241   36.321   13.479   31.199   12.394 5.122034 18.31093 
1 1 1   -9  -22   33 f   75.241   7.4345   68.668   12.656   59.405   17.484   78.865   18.344   67.280   11.764   78.714   10.422 -11.43390 15.71614 
1 1 1   -9  -22   34 o   33.293   12.503   13.168   12.929   0.0000   0.0000   13.168   12.929  ?   ?    33.293   12.503 0.000000 12.50256 
1 1 1   -9  -22   35 f   21.529   9.8403  -4.3240   10.852   0.0000   0.0000  -4.3240   10.852  ?   ?    21.529   9.8403 0.000000 9.840274 
1 1 1   -9  -22   36 o   70.812   7.8780   63.100   12.572   52.643   17.008   75.698   18.668   60.582   12.655   74.383   11.303 -13.80039 16.96773 
1 1 1   -9  -22   37 o   40.480   10.722   22.923   10.107   14.844   12.975   35.388   16.116   33.223   12.515   47.703   13.895 -14.47972 18.69986 
1 1 1   -9  -22   38 o   50.887   9.5189   35.184   10.696   33.970   13.924   36.933   16.706   47.090   12.637   47.336   14.240 -0.2465973 19.03813 
1 1 1   -9  -22   39 f   55.162   8.4265   40.521   10.318   47.496   13.127   29.243   16.691   57.966   10.254   40.775   14.366 17.19129 17.65023 
1 1 1   -9  -22   40 o   50.254   12.608   40.326   14.500   40.326   14.500   0.0000   0.0000   50.254   12.608  ?   ?  0.000000 12.60840 
1 1 1   -9  -21    1 o  505.167   17.603  2942.50  203.539   0.0000   0.0000  2942.50  203.539  ?   ?   505.167   17.603 0.000000 17.60264 
1 1 1   -9  -21    2 o  1008.92   33.220 11886.28  767.294   0.0000   0.0000 11886.28  767.294  ?   ?   1008.92   33.220 0.000000 33.21983 
1 1 1   -9  -21    3 o  493.900   12.382  2805.09  140.079  2606.52  199.887  2996.72  196.365  475.155   18.385  509.818   16.825 -34.66336 24.92159 
1 1 1   -9  -21    4 o  170.462   6.8272  333.880   26.625  287.565   39.229  373.435   36.253  157.846   10.908  180.156   8.8047 -22.30997 14.01832 
1 1 1   -9  -21    5 o  687.642   16.352  5448.86  257.773  5299.96  366.310  5594.94  362.809  675.816   23.681  694.694   22.813 -18.87793 32.88138 
1 1 1   -9  -21    6 o  444.200   11.168  2269.32  113.634  2553.40  162.496  1997.45  158.968  470.559   15.083  415.835   16.710 54.72351 22.51053 
1 1 1   -9  -21    7 f  537.093   13.019  3320.53  160.303  3671.37  228.451  2980.22  224.996  563.474   17.708  507.165   19.388 56.30865 26.25719 
1 1 1   -9  -21    8 o  245.320   11.270  693.756   63.210  693.756   63.210   0.0000   0.0000  245.320   11.270  ?   ?  0.000000 11.26986 
1 1 1   -9  -21    9 o  401.369   15.052  1862.67  138.247  1862.67  138.247   0.0000   0.0000  401.369   15.052  ?   ?  0.000000 15.05158 
1 1 1   -9  -21   10 o   96.068   6.3063  106.396   13.812  122.363   20.791   93.785   18.478  102.789   8.9114   89.863   9.0946 12.92553 12.73281 
1 1 1   -9  -21   11 o  111.443   6.3949  143.069   16.269  192.078   24.771  105.894   21.574  128.986   8.4234   95.399   10.014 33.58723 13.08567 
1 1 1   -9  -21   12 o  170.569   6.6875  334.704   26.099  429.989   38.626  254.656   35.403  193.135   8.7468  148.301   10.481 44.83496 13.65141 
1 1 1   -9  -21   13 o  241.349   7.6019  670.400   42.007  726.556   60.757  618.969   58.144  250.792   10.592  231.373   10.993 19.41885 15.26556 
1 1 1   -9  -21   14 o  154.697   8.9069  276.523   31.454   0.0000   0.0000  276.523   31.454  ?   ?   154.697   8.9069 0.000000 8.906917 
1 1 1   -9  -21   15 o  281.252   11.575  916.440   74.468   0.0000   0.0000  916.440   74.468  ?   ?   281.252   11.575 0.000000 11.57452 
1 1 1   -9  -21   16 o  160.204   6.5881  295.631   24.144  347.349   35.806  252.510   32.694  173.318   9.0430  147.590   9.7172 25.72771 13.27404 
1 1 1   -9  -21   17 o  107.998   6.2923  134.582   15.511  166.577   23.777  110.877   20.466  119.864   8.7125   97.577   9.2600 22.28709 12.71435 
1 1 1   -9  -21   18 o  138.033   6.3141  219.663   19.927  289.892   29.500  160.730   27.024  158.330   8.1552  117.425   10.138 40.90454 13.01115 
1 1 1   -9  -21   19 o  236.850   7.5580  647.558   40.985  726.274   59.491  576.449   56.544  250.077   10.400  222.533   11.119 27.54384 15.22473 
1 1 1   -9  -21   20 o   35.926   8.2482   15.505   6.6493  -2.5176   12.321   22.910   7.8981   25.451   11.128   43.845   8.1580 -18.39372 13.79825 
1 1 1   -9  -21   21 o  118.357   9.6557  163.568   25.971  163.568   25.971   0.0000   0.0000  118.357   9.6557  ?   ?  0.000000 9.655663 
1 1 1   -9  -21   22 o   93.995   9.5228  103.593   20.237  103.593   20.237   0.0000   0.0000   93.995   9.5228  ?   ?  0.000000 9.522813 
1 1 1   -9  -21   23 o  180.882   9.6231  381.438   39.760   0.0000   0.0000  381.438   39.760  ?   ?   180.882   9.6231 0.000000 9.623075 
1 1 1   -9  -21   24 o  142.499   9.7880  237.638   31.780  237.638   31.780   0.0000   0.0000  142.499   9.7880  ?   ?  0.000000 9.788022 
1 1 1   -9  -21   25 o  150.974   9.7598  267.138   33.598   0.0000   0.0000  267.138   33.598  ?   ?   150.974   9.7598 0.000000 9.759802 
1 1 1   -9  -21   26 o  123.396   9.8568  179.255   27.651   0.0000   0.0000  179.255   27.651  ?   ?   123.396   9.8568 0.000000 9.856817 
1 1 1   -9  -21   27 f   78.947   7.8388   73.236   14.000   55.720   19.210   93.077   20.445   67.292   12.922   88.382   10.282 -21.08967 16.51393 
1 1 1   -9  -21   28 o   87.687   7.8354   90.451   15.585  114.959   23.638   71.606   20.728   97.934   10.703   76.495   12.232 21.43904 16.25356 
1 1 1   -9  -21   29 o  134.257   7.0564  211.016   21.642  241.048   32.332  186.637   29.130  142.064   9.9914  124.781   10.274 17.28308 14.33134 
1 1 1   -9  -21   30 o   12.574   6.3230 -24.4932   8.1777 -43.8475   13.480 -13.2209   10.287   15.539   7.8518   18.243   8.7215 -2.703817 11.73523 
1 1 1   -9  -21   31 o  103.460   6.9408  126.564   16.367  135.142   23.330  118.253   22.966  105.385   9.7682   98.177   10.360 7.207428 14.23901 
1 1 1   -9  -21   32 o   54.402   11.899   38.369   14.426   38.369   14.426   0.0000   0.0000   54.402   11.899  ?   ?  0.000000 11.89892 
1 1 1   -9  -21   33 o   91.770   7.0220  100.913   14.660   89.531   20.510  112.805   20.964   83.906   10.922   95.214   9.7414 -11.30817 14.63488 
1 1 1   -9  -21   34 o   74.696   7.2108   67.654   12.194   64.271   16.522   71.702   18.073   70.715   10.511   74.448   10.913 -3.732964 15.15181 
1 1 1   -9  -21   35 o   24.388   10.670   0.4270   11.344   0.0000   0.0000   0.4270   11.344  ?   ?    24.388   10.670 0.000000 10.67015 
1 1 1   -9  -21   36 o   27.087   10.832   6.9562   10.181   0.0000   0.0000   6.9562   10.181  ?   ?    27.087   10.832 0.000000 10.83240 
1 1 1   -9  -21   37 o   43.253   9.7602   25.123   9.4470   14.701   12.899   37.183   13.875   33.386   12.498   51.062   12.049 -17.67634 17.36042 
1 1 1   -9  -21   38 o   49.857   9.6224   33.490   10.599   15.015   13.468   63.550   17.180   33.211   12.694   67.023   11.601 -33.81189 17.19682 
1 1 1   -9  -21   39 o   56.433   8.7153   42.377   10.912   50.239   14.370   31.669   16.771   59.255   10.983   43.017   14.428 16.23804 18.13262 
1 1 1   -9  -21   40 o   43.213   9.9306   26.569   9.6309   34.028   12.343   14.959   15.398   47.550   11.459   32.164   13.154 15.38614 17.44560 
1 1 1   -9  -20    1 o  198.645   9.8144  453.953   44.555   0.0000   0.0000  453.953   44.555  ?   ?   198.645   9.8144 0.000000 9.814439 
1 1 1   -9  -20    2 o  445.889   15.903  2289.44  162.294   0.0000   0.0000  2289.44  162.294  ?   ?   445.889   15.903 0.000000 15.90279 
1 1 1   -9  -20    3 o  441.826   15.791  2248.24  159.687   0.0000   0.0000  2248.24  159.687  ?   ?   441.826   15.791 0.000000 15.79128 
1 1 1   -9  -20    4 o  358.522   9.7184  1476.51   79.801  1392.68  114.506  1555.67  111.274  347.734   14.395  367.685   13.223 -19.95087 19.54665 
1 1 1   -9  -20    5 o  128.202   6.5209  189.008   19.102  168.156   27.718  207.870   26.362  120.600   10.119  134.312   8.6069 -13.71201 13.28413 
1 1 1   -9  -20    6 o  243.711   7.7031  682.197   42.983  717.148   62.413  650.666   59.281  249.630   10.933  237.757   10.905 11.87279 15.44207 
1 1 1   -9  -20    7 o  584.841   14.075  3935.91  188.712  4073.42  268.563  3801.78  265.227  593.524   19.766  573.255   20.214 20.26892 28.27172 
1 1 1   -9  -20    8 o  456.029   11.483  2392.30  119.947  2505.18  171.276  2283.65  168.031  465.879   16.061  444.690   16.511 21.18912 23.03449 
1 1 1   -9  -20    9 o  288.989   8.4353  959.854   55.823  944.964   80.275  973.798   77.681  286.306   12.259  290.724   11.679 -4.418884 16.93195 
1 1 1   -9  -20   10 o  202.359   10.463  472.171   48.374  472.171   48.374   0.0000   0.0000  202.359   10.463  ?   ?  0.000000 10.46319 
1 1 1   -9  -20   11 o  416.412   15.440  2006.81  147.140  2006.81  147.140   0.0000   0.0000  416.412   15.440  ?   ?  0.000000 15.44045 
1 1 1   -9  -20   12 o  215.210   7.2679  532.610   35.805  552.780   51.790  514.141   49.557  218.891   10.350  211.095   10.272 7.795624 14.58184 
1 1 1   -9  -20   13 o   94.734   6.3363  103.517   13.682  110.561   20.266   97.619   18.545   97.599   9.1652   91.686   8.9367 5.912285 12.80096 
1 1 1   -9  -20   14 f  209.639   7.1906  505.708   34.506  544.401   50.284  471.273   47.437  217.116   10.131  201.951   10.280 15.16483 14.43309 
1 1 1   -9  -20   15 o  404.392   14.869  1901.65  137.607   0.0000   0.0000  1901.65  137.607  ?   ?   404.392   14.869 0.000000 14.86893 
1 1 1   -9  -20   16 o  441.998   15.972  2280.47  161.574   0.0000   0.0000  2280.47  161.574  ?   ?   441.998   15.972 0.000000 15.97229 
1 1 1   -9  -20   17 o  403.975   10.427  1886.97   96.482  2192.35  138.019  1595.13  134.925  434.019   13.890  369.224   15.978 64.79495 21.17147 
1 1 1   -9  -20   18 o  374.785   9.9071  1624.25   85.045  1805.37  121.655  1451.13  118.934  393.684   13.500  352.349   14.757 41.33472 20.00025 
1 1 1   -9  -20   19 o  230.535   7.4445  613.019   39.292  679.235   56.822  552.345   54.392  242.009   10.265  218.021   10.917 23.98787 14.98563 
1 1 1   -9  -20   20 o   97.672   6.3776  110.284   14.202  139.303   21.796   88.874   18.722  109.452   8.7598   87.130   9.5282 22.32252 12.94296 
1 1 1   -9  -20   21 o  136.002   6.4495  213.539   20.051  239.156   29.755  192.230   27.138  143.457   9.0945  128.517   9.2735 14.93985 12.98873 
1 1 1   -9  -20   22 o   80.060   9.7642   75.447   17.550   75.447   17.550   0.0000   0.0000   80.060   9.7642  ?   ?  0.000000 9.764179 
1 1 1   -9  -20   23 o   82.671   10.377   80.735   19.234   80.735   19.234   0.0000   0.0000   82.671   10.377  ?   ?  0.000000 10.37701 
1 1 1   -9  -20   24 o  164.849   6.7237  314.215   25.356  316.483   36.631  312.128   35.133  164.663   9.7476  163.623   9.4061 1.039429 13.54590 
1 1 1   -9  -20   25 o  111.248   6.8993  143.583   17.509  138.407   24.648  148.855   24.876  108.493   10.023  112.625   9.7304 -4.131363 13.96950 
1 1 1   -9  -20   26 o   50.385   13.882   31.176   16.546   0.0000   0.0000   31.176   16.546  ?   ?    50.385   13.882 0.000000 13.88216 
1 1 1   -9  -20   27 o   47.828   14.032   27.951   16.385   0.0000   0.0000   27.951   16.385  ?   ?    47.828   14.032 0.000000 14.03227 
1 1 1   -9  -20   28 o  139.042   6.7339  224.811   21.400  219.479   30.865  229.748   29.698  136.234   9.9515  139.657   9.3296 -3.422501 13.64088 
1 1 1   -9  -20   29 o   98.280   7.3417  113.268   16.422   84.867   24.644  135.949   22.023   82.745   13.454  107.120   9.0529 -24.37576 16.21604 
1 1 1   -9  -20   30 o  106.376   7.1819  133.004   17.411  138.625   25.610  128.173   23.742  107.104   10.568  103.148   10.173 3.956352 14.66881 
1 1 1   -9  -20   31 o  124.707   7.0171  183.262   19.980  207.010   29.267  162.534   27.343  130.893   9.8253  115.524   10.437 15.36815 14.33419 
1 1 1   -9  -20   32 o   80.553   7.2583   77.333   13.260   75.431   18.440   79.369   19.081   77.923   10.597   79.910   10.683 -1.987160 15.04774 
1 1 1   -9  -20   33 o   17.404   8.2352  -9.2254   8.7103  -9.2254   8.7103   0.0000   0.0000   17.404   8.2352  ?   ?  0.000000 8.235233 
1 1 1   -9  -20   34 o   65.041   7.4148   51.344   10.858   52.293   15.758   50.485   14.984   63.505   11.235   62.626   10.828 0.8786964 15.60374 
1 1 1   -9  -20   35 o   59.628   8.0778   44.104   10.758   46.194   14.762   41.736   15.711   59.028   11.321   55.082   12.702 3.945793 17.01428 
1 1 1   -9  -20   36 o  107.446   9.9680  149.009   24.273   0.0000   0.0000  149.009   24.273  ?   ?   107.446   9.9680 0.000000 9.968012 
1 1 1   -9  -20   37 o   49.951   13.650   37.177   16.072   0.0000   0.0000   37.177   16.072  ?   ?    49.951   13.650 0.000000 13.64986 
1 1 1   -9  -20   38 o   34.615   10.014   16.331   8.3967   15.390   10.238   18.265   14.675   33.467   11.273   35.897   13.352 -2.429844 17.47508 
1 1 1   -9  -20   39 o   31.314   10.161   13.539   8.3409   8.3852   11.196   19.966   12.503   27.836   11.279   36.443   12.456 -8.606392 16.80396 
1 1 1   -9  -20   40 f   37.026   10.250   19.727   8.9966   26.772   11.443   8.3212   14.559   42.171   11.515   28.824   12.348 13.34707 16.88368 
1 1 1   -9  -20   41 o   62.702   8.6385   52.602   12.088   37.744   16.100   71.795   18.299   47.189   13.927   69.204   11.967 -22.01462 18.36244 
1 1 1   -9  -19    1 o  418.751   10.769  2013.82  103.297   0.0000   0.0000  2013.82  103.297  ?   ?   418.751   10.769 0.000000 10.76949 
1 1 1   -9  -19    2 o  412.367   14.973  1956.64  141.307   0.0000   0.0000  1956.64  141.307  ?   ?   412.367   14.973 0.000000 14.97284 
1 1 1   -9  -19    3 o  1169.28   38.256 15960.85  1024.08   0.0000   0.0000 15960.85  1024.08  ?   ?   1169.28   38.256 0.000000 38.25626 
1 1 1   -9  -19    4 o  377.650   14.011  1641.04  121.085   0.0000   0.0000  1641.04  121.085  ?   ?   377.650   14.011 0.000000 14.01053 
1 1 1   -9  -19    5 o  549.810   13.456  3473.46  169.597  3340.55  241.584  3602.60  238.145  538.095   19.617  559.007   18.609 -20.91199 27.03966 
1 1 1   -9  -19    6 o  317.183   8.9281  1155.43   64.854  1161.08   93.287  1150.15   90.225  317.626   12.838  316.161   12.473 1.464722 17.89951 
1 1 1   -9  -19    7 o  528.616   13.011  3211.73  157.669  3102.91  224.566  3317.53  221.422  518.454   18.926  536.279   18.036 -17.82477 26.14408 
1 1 1   -9  -19    8 o  131.789   6.5404  199.725   19.698  189.958   29.432  207.649   26.510  128.221   10.094  134.226   8.6618 -6.005066 13.30129 
1 1 1   -9  -19    9 o  305.089   8.6473  1069.41   60.418  1200.57   87.099  947.772   83.880  322.957   11.784  286.781   12.791 36.17615 17.39178 
1 1 1   -9  -19   10 o  336.744   9.2767  1303.50   71.545  1270.73  102.581  1334.55   99.836  331.947   13.509  340.295   12.821 -8.348389 18.62383 
1 1 1   -9  -19   11 o  161.274   9.9280  300.096   36.527  300.096   36.527   0.0000   0.0000  161.274   9.9280  ?   ?  0.000000 9.928046 
1 1 1   -9  -19   12 o  223.797   10.840  577.705   55.447  577.705   55.447   0.0000   0.0000  223.797   10.840  ?   ?  0.000000 10.83977 
1 1 1   -9  -19   13 o  401.726   10.421  1858.98   95.891  2003.63  137.119  1720.52  134.150  416.154   14.395  385.384   15.214 30.76996 20.94465 
1 1 1   -9  -19   14 o  304.323   8.6124  1065.99   60.023  1234.38   86.451  909.263   83.402  326.967   11.552  280.272   13.016 46.69510 17.40308 
1 1 1   -9  -19   15 o  301.395   8.5993  1046.08   59.355  1104.53   85.272  991.150   82.669  309.021   12.060  292.641   12.351 16.37994 17.26218 
1 1 1   -9  -19   16 o  313.593   12.401  1139.25   88.976   0.0000   0.0000  1139.25   88.976  ?   ?   313.593   12.401 0.000000 12.40118 
1 1 1   -9  -19   17 o  173.974   9.2989  349.924   36.952   0.0000   0.0000  349.924   36.952  ?   ?   173.974   9.2989 0.000000 9.298889 
1 1 1   -9  -19   18 o  244.860   7.6496  690.912   42.887  833.332   62.167  561.580   59.242  268.419   10.121  219.896   11.795 48.52286 15.54218 
1 1 1   -9  -19   19 o   66.857   6.6575   51.929   10.068   65.385   16.530   43.993   12.694   74.582   9.9136   61.038   9.3713 13.54470 13.64188 
1 1 1   -9  -19   20 o  216.947   7.2632  542.836   36.072  634.086   52.509  461.285   49.639  233.912   9.8140  199.174   10.913 34.73764 14.67698 
1 1 1   -9  -19   21 o  156.916   6.5602  284.042   23.546  380.776   34.866  202.930   31.927  181.375   8.4083  131.829   10.655 49.54564 13.57319 
1 1 1   -9  -19   22 o   64.604   10.366   49.630   14.834   49.630   14.834   0.0000   0.0000   64.604   10.366  ?   ?  0.000000 10.36646 
1 1 1   -9  -19   23 o   67.458   11.171   54.364   16.671   54.364   16.671   0.0000   0.0000   67.458   11.171  ?   ?  0.000000 11.17085 
1 1 1   -9  -19   24 o  212.431   10.683  527.085   51.858  527.085   51.858   0.0000   0.0000  212.431   10.683  ?   ?  0.000000 10.68311 
1 1 1   -9  -19   25 o   89.637   9.1217   94.251   18.483   0.0000   0.0000   94.251   18.483  ?   ?    89.637   9.1217 0.000000 9.121696 
1 1 1   -9  -19   26 o  176.834   7.0244  362.206   28.419  368.798   40.592  355.869   39.800  177.490   10.017  174.348   9.9999 3.142242 14.15402 
1 1 1   -9  -19   27 o  240.254   11.048  679.422   60.685   0.0000   0.0000  679.422   60.685  ?   ?   240.254   11.048 0.000000 11.04788 
1 1 1   -9  -19   28 o  157.747   9.8231  292.937   35.347   0.0000   0.0000  292.937   35.347  ?   ?   157.747   9.8231 0.000000 9.823088 
1 1 1   -9  -19   29 o  140.689   6.6106  230.245   21.261  234.728   31.270  226.391   28.994  140.863   9.7435  138.570   9.1791 2.293076 13.38622 
1 1 1   -9  -19   30 o  110.167   7.1655  142.261   17.998  172.960   26.587  116.292   24.454  120.450   9.7108   98.036   11.074 22.41413 14.72892 
1 1 1   -9  -19   31 o  122.589   6.8064  176.386   19.053  182.792   26.954  169.988   26.935  123.395   9.6043  118.755   9.9863 4.640282 13.85526 
1 1 1   -9  -19   32 o   96.980   6.9567  111.183   15.364  102.298   21.643  120.207   21.813   91.240   10.541   99.483   9.6870 -8.242607 14.31612 
1 1 1   -9  -19   33 o   67.317   7.4085   54.411   11.244   33.771   16.242   73.406   15.581   50.301   13.712   77.564   8.9254 -27.26254 16.36108 
1 1 1   -9  -19   34 o   97.155   9.9164  117.498   21.777  117.498   21.777   0.0000   0.0000   97.155   9.9164  ?   ?  0.000000 9.916393 
1 1 1   -9  -19   35 o   55.195   8.4113   37.895   10.307   43.354   14.099   31.628   15.106   57.574   11.085   47.814   13.299 9.760265 17.31289 
1 1 1   -9  -19   36 o   32.532   10.350   13.688   8.6839  -5.3547   11.766   36.471   12.870   22.204   10.185   52.240   11.090 -30.03582 15.05737 
1 1 1   -9  -19   37 o   30.629   12.194   9.9383   12.844   0.0000   0.0000   9.9383   12.844  ?   ?    30.629   12.194 0.000000 12.19383 
1 1 1   -9  -19   38 o   17.357   8.5142 -19.3713   11.571   0.0000   0.0000 -19.3713   11.571  ?   ?    17.357   8.5142 0.000000 8.514157 
1 1 1   -9  -19   39 o   52.077   9.2228   36.012   10.608   38.957   13.861   31.850   16.480   51.914   11.901   44.584   14.266 7.330364 18.57851 
1 1 1   -9  -19   40 o   21.680   9.1266   2.9287   7.7199   1.5922   9.5261   5.4858   13.177   22.455   9.8023   27.053   11.670 -4.597559 15.24039 
1 1 1   -9  -19   41 o   45.004   9.9562   28.504   9.9994   26.031   12.954   32.152   15.729   40.546   12.606   43.662   13.934 -3.115231 18.78965 
1 1 1   -9  -18    1 o  621.419   15.041  4436.08  214.263   0.0000   0.0000  4436.08  214.263  ?   ?   621.419   15.041 0.000000 15.04057 
1 1 1   -9  -18    2 o  554.353   13.767  3529.17  174.952   0.0000   0.0000  3529.17  174.952  ?   ?   554.353   13.767 0.000000 13.76678 
1 1 1   -9  -18    3 o  507.151   17.656  2961.32  204.959   0.0000   0.0000  2961.32  204.959  ?   ?   507.151   17.656 0.000000 17.65607 
1 1 1   -9  -18    4 o  728.603   24.274  6131.00  404.877   0.0000   0.0000  6131.00  404.877  ?   ?   728.603   24.274 0.000000 24.27391 
1 1 1   -9  -18    5 o  528.565   18.278  3218.59  221.147   0.0000   0.0000  3218.59  221.147  ?   ?   528.565   18.278 0.000000 18.27837 
1 1 1   -9  -18    6 o  624.578   15.090  4484.19  216.055  4095.62  307.209  4864.47  303.914  595.438   22.547  649.433   20.439 -53.99438 30.43197 
1 1 1   -9  -18    7 f  399.285   10.474  1831.42   95.792  1744.54  137.080  1914.33  133.915  389.191   15.395  407.843   14.345 -18.65207 21.04250 
1 1 1   -9  -18    8 o  367.887   9.7952  1554.68   82.536  1609.11  118.280  1503.02  115.226  373.880   13.824  361.315   13.937 12.56528 19.63028 
1 1 1   -9  -18    9 o  580.464   14.046  3875.18  186.909  3831.85  265.966  3917.47  262.722  575.827   20.179  582.342   19.708 -6.514465 28.20665 
1 1 1   -9  -18   10 o  706.588   16.709  5754.53  270.650  5729.42  384.371  5779.23  381.164  702.625   23.898  705.787   23.591 -3.161865 33.58058 
1 1 1   -9  -18   11 o  761.287   17.837  6693.01  311.290  6912.33  441.872  6476.93  438.608  770.479   25.050  745.485   25.703 24.99359 35.89122 
1 1 1   -9  -18   12 o  262.510   11.621  794.437   69.759  794.437   69.759   0.0000   0.0000  262.510   11.621  ?   ?  0.000000 11.62074 
1 1 1   -9  -18   13 o   39.487   13.064   17.079   13.760   17.079   13.760   0.0000   0.0000   39.487   13.064  ?   ?  0.000000 13.06448 
1 1 1   -9  -18   14 o  290.012   8.4433  967.568   56.074  990.254   80.743  946.434   77.933  292.847   12.053  286.310   11.900 6.537018 16.93744 
1 1 1   -9  -18   15 o  278.424   8.1908  892.048   52.223  1021.89   75.438  772.564   72.366  297.546   11.079  258.445   12.249 39.10068 16.51617 
1 1 1   -9  -18   16 o  224.172   7.3830  578.286   37.890  642.900   55.040  520.085   52.238  235.968   10.199  212.094   10.779 23.87337 14.83942 
1 1 1   -9  -18   17 o  220.325   10.177  561.053   51.265   0.0000   0.0000  561.053   51.265  ?   ?   220.325   10.177 0.000000 10.17735 
1 1 1   -9  -18   18 o  183.041   9.4449  387.362   39.498   0.0000   0.0000  387.362   39.498  ?   ?   183.041   9.4449 0.000000 9.444944 
1 1 1   -9  -18   19 o  497.426   12.236  2868.39  139.526  3385.59  198.919  2367.49  195.759  537.948   16.148  447.930   19.108 90.01785 25.01759 
1 1 1   -9  -18   20 o  279.341   8.1982  900.396   52.443  1064.70   75.711  748.857   72.710  303.019   10.917  253.576   12.547 49.44313 16.63141 
1 1 1   -9  -18   21 o   64.640   10.413   49.589   14.907   49.589   14.907   0.0000   0.0000   64.640   10.413  ?   ?  0.000000 10.41348 
1 1 1   -9  -18   22 o  150.613   6.5171  261.730   22.449  314.961   33.323  217.502   30.375  164.813   8.8523  136.689   9.7578 28.12407 13.17490 
1 1 1   -9  -18   23 o  245.207   7.7323  694.959   43.411  735.589   62.733  657.628   60.133  251.253   10.918  237.483   11.076 13.76970 15.55208 
1 1 1   -9  -18   25 o  125.066   9.7141  182.844   27.633  182.844   27.633   0.0000   0.0000  125.066   9.7141  ?   ?  0.000000 9.714072 
1 1 1   -9  -18   26 o  223.257   7.4803  577.292   38.231  537.051   55.002  614.907   53.176  213.927   11.255  229.443   10.135 -15.51572 15.14569 
1 1 1   -9  -18   27 o   60.542   8.3329   43.331   11.259   21.820   16.189   63.478   15.668   43.407   14.161   73.199   9.5658 -29.79136 17.08923 
1 1 1   -9  -18   28 f  125.275   9.1816  184.080   26.185   0.0000   0.0000  184.080   26.185  ?   ?   125.275   9.1816 0.000000 9.181635 
1 1 1   -9  -18   29 o  151.832   9.4031  271.268   32.568   0.0000   0.0000  271.268   32.568  ?   ?   151.832   9.4031 0.000000 9.403102 
1 1 1   -9  -18   30 o   13.351   6.2293  -4.3987   4.6866  -2.5390   5.2668 -11.4722   10.272   15.589   7.0168   18.934   8.9543 -3.345395 11.37611 
1 1 1   -9  -18   31 o  212.729   7.5077  531.130   36.555  487.307   52.066  573.732   51.335  200.751   11.360  218.913   10.258 -18.16191 15.30590 
1 1 1   -9  -18   32 o   94.641   6.7781  105.517   14.608  116.211   21.249   95.934   20.116   98.070   9.5734   88.791   10.060 9.279633 13.88688 
1 1 1   -9  -18   33 o   53.233   8.7421   34.735   10.298   42.900   14.064   25.295   15.122   58.343   10.916   44.156   13.601 14.18697 17.44022 
1 1 1   -9  -18   34 o   62.774   7.6861   47.697   10.830   36.924   14.516   61.223   16.266   53.081   12.187   69.770   10.494 -16.68950 16.08261 
1 1 1   -9  -18   35 o   81.737   10.310   84.438   18.891   84.438   18.891   0.0000   0.0000   81.737   10.310  ?   ?  0.000000 10.31041 
1 1 1   -9  -18   36 o   36.817   9.1128   17.452   7.6496   27.963   9.7278   0.4187   12.383   46.668   9.4178   25.490   11.150 21.17815 14.59542 
1 1 1   -9  -18   37 o   14.644   6.9736  -7.4008   6.4447  -8.3767   8.3652  -5.9756   10.109   16.994   8.0500   20.096   9.2979 -3.101673 12.29847 
1 1 1   -9  -18   38 o   99.779   10.642  131.814   23.968   0.0000   0.0000  131.814   23.968  ?   ?    99.779   10.642 0.000000 10.64233 
1 1 1   -9  -18   39 o   40.755   13.844   25.274   15.441   0.0000   0.0000   25.274   15.441  ?   ?    40.755   13.844 0.000000 13.84410 
1 1 1   -9  -18   40 o   53.771   8.5428   37.922   10.179   37.877   14.278   37.968   14.514   50.243   12.458   50.117   12.638 0.1259193 17.74588 
1 1 1   -9  -18   41 f   21.566   9.4452   1.0760   8.9092   1.0760   8.9092   0.0000   0.0000   21.566   9.4452  ?   ?  0.000000 9.445220 
1 1 1   -9  -17    1 o  220.921   7.3927  560.328   37.388   0.0000   0.0000  560.328   37.388  ?   ?   220.921   7.3927 0.000000 7.392714 
1 1 1   -9  -17    2 o  346.007   9.5253  1374.45   75.483   0.0000   0.0000  1374.45   75.483  ?   ?   346.007   9.5253 0.000000 9.525254 
1 1 1   -9  -17    3 o  569.529   13.888  3724.72  181.318   0.0000   0.0000  3724.72  181.318  ?   ?   569.529   13.888 0.000000 13.88758 
1 1 1   -9  -17    4 o  463.245   16.398  2469.34  173.869   0.0000   0.0000  2469.34  173.869  ?   ?   463.245   16.398 0.000000 16.39829 
1 1 1   -9  -17    5 o  731.114   24.342  6171.29  407.413   0.0000   0.0000  6171.29  407.413  ?   ?   731.114   24.342 0.000000 24.34202 
1 1 1   -9  -17    6 o  968.985   31.777 10893.34  704.932   0.0000   0.0000 10893.34  704.932  ?   ?   968.985   31.777 0.000000 31.77744 
1 1 1   -9  -17    7 o  705.866   16.803  5730.19  271.907  5288.44  386.184  6164.48  382.905  676.300   24.952  730.730   22.886 -54.42993 33.85793 
1 1 1   -9  -17    8 o  298.866   8.6170  1025.66   58.976  1034.22   84.937  1017.68   81.953  299.827   12.384  297.445   12.044 2.381897 17.27463 
1 1 1   -9  -17    9 o  906.261   20.954  9474.57  435.325  9669.51  617.402  9281.84  613.897  912.194   29.563  893.516   30.013 18.67853 42.12823 
1 1 1   -9  -17   10 o   62.401   7.5183   45.321   10.539   36.908   16.593   51.008   13.643   55.556   13.221   66.021   9.2695 -10.46497 16.14686 
1 1 1   -9  -17   11 o  234.771   7.5613  633.123   40.641  669.040   59.162  601.028   55.926  241.090   10.731  228.484   10.707 12.60570 15.15922 
1 1 1   -9  -17   12 o  489.087   12.110  2751.26  135.782  2907.89  193.699  2599.92  190.393  501.733   16.865  474.237   17.543 27.49582 24.33455 
1 1 1   -9  -17   13 o  358.062   13.900  1479.79  113.876  1479.79  113.876   0.0000   0.0000  358.062   13.900  ?   ?  0.000000 13.89952 
1 1 1   -9  -17   14 o  291.182   12.254  978.485   81.615  978.485   81.615   0.0000   0.0000  291.182   12.254  ?   ?  0.000000 12.25392 
1 1 1   -9  -17   15 o  522.401   12.807  3148.57  153.378  3340.30  218.465  2962.21  215.387  536.166   17.799  504.538   18.654 31.62839 25.78306 
1 1 1   -9  -17   16 o  245.819   7.7299  695.242   43.506  684.523   62.729  705.176   60.390  243.398   11.273  247.150   10.684 -3.751678 15.53144 
1 1 1   -9  -17   17 o  141.090   6.4744  229.164   20.885  273.132   31.030  192.751   28.238  153.793   8.8385  129.004   9.6178 24.78880 13.06224 
1 1 1   -9  -17   18 o  164.079   9.0619  311.075   33.953   0.0000   0.0000  311.075   33.953  ?   ?   164.079   9.0619 0.000000 9.061878 
1 1 1   -9  -17   19 o  171.301   9.2306  339.292   36.114   0.0000   0.0000  339.292   36.114  ?   ?   171.301   9.2306 0.000000 9.230616 
1 1 1   -9  -17   20 o  114.142   6.3228  150.254   16.480  178.253   24.923  128.499   21.968  124.021   8.8236  105.139   9.2073 18.88202 12.75263 
1 1 1   -9  -17   21 o  242.414   11.204  682.619   62.093  682.619   62.093   0.0000   0.0000  242.414   11.204  ?   ?  0.000000 11.20365 
1 1 1   -9  -17   22 o   69.021   6.5030   55.321   10.168   72.010   15.591   42.967   13.414   78.468   8.8196   60.123   10.089 18.34499 13.40078 
1 1 1   -9  -17   23 o   59.877   8.9859   42.369   11.954   0.0000   0.0000   42.369   11.954  ?   ?    59.877   8.9859 0.000000 8.985916 
1 1 1   -9  -17   24 o  107.729   6.3348  134.157   15.576  123.275   22.845  143.610   21.291  102.625   9.8305  111.123   8.4206 -8.498146 12.94397 
1 1 1   -9  -17   25 o  196.409   10.388  449.954   46.607  449.954   46.607   0.0000   0.0000  196.409   10.388  ?   ?  0.000000 10.38802 
1 1 1   -9  -17   26 o   57.288   12.141   39.855   15.449   39.855   15.449   0.0000   0.0000   57.288   12.141  ?   ?  0.000000 12.14121 
1 1 1   -9  -17   27 o   75.061   6.9966   65.684   11.901   50.919   18.050   77.039   15.828   64.718   12.619   81.009   8.6573 -16.29057 15.30342 
1 1 1   -9  -17   28 o  122.812   6.6395  174.874   18.623  150.527   27.232  196.265   25.525  112.879   10.650  129.632   8.6386 -16.75322 13.71278 
1 1 1   -9  -17   29 o   37.231   12.149   15.986   11.915   0.0000   0.0000   15.986   11.915  ?   ?    37.231   12.149 0.000000 12.14877 
1 1 1   -9  -17   30 o   71.109   10.137   60.750   16.057   0.0000   0.0000   60.750   16.057  ?   ?    71.109   10.137 0.000000 10.13660 
1 1 1   -9  -17   31 f   26.991   9.2480   7.9726   6.8931   8.9796   8.2188   5.5845   12.657   28.882   10.088   29.807   12.023 -0.9252720 15.69473 
1 1 1   -9  -17   32 o  103.235   6.8753  125.292   16.178  129.829   22.829  120.715   22.930  103.837   9.7028   99.870   10.157 3.967506 14.04657 
1 1 1   -9  -17   33 o   92.585   9.5844  104.125   20.049  104.125   20.049   0.0000   0.0000   92.585   9.5844  ?   ?  0.000000 9.584448 
1 1 1   -9  -17   34 o   98.381   6.8678  114.896   15.392  103.707   21.749  126.123   21.785   91.328   10.584  101.572   9.4651 -10.24365 14.19879 
1 1 1   -9  -17   35 o   70.817   7.5496   60.628   12.067   45.304   16.790   77.003   17.356   58.287   12.906   78.558   9.8538 -20.27093 16.23774 
1 1 1   -9  -17   36 o   81.951   10.261   85.472   18.855   85.472   18.855   0.0000   0.0000   81.951   10.261  ?   ?  0.000000 10.26057 
1 1 1   -9  -17   37 o   37.334   9.3004   18.122   7.9302   17.574   10.177   18.969   12.653   36.309   11.154   37.494   12.531 -1.185783 16.77617 
1 1 1   -9  -17   38 o   24.142   9.3181   5.7039   7.3061   15.470   9.0976 -12.0343   12.261   34.082   10.559   20.205   9.6211 13.87717 14.28475 
1 1 1   -9  -17   39 o   83.675   11.258   95.095   21.048   0.0000   0.0000   95.095   21.048  ?   ?    83.675   11.258 0.000000 11.25826 
1 1 1   -9  -17   40 o   62.637   11.081   54.699   15.329   0.0000   0.0000   54.699   15.329  ?   ?    62.637   11.081 0.000000 11.08084 
1 1 1   -9  -17   41 o   31.142   12.584   12.305   13.893   0.0000   0.0000   12.305   13.893  ?   ?    31.142   12.584 0.000000 12.58407 
1 1 1   -9  -16    1 o  1017.79   33.472 11999.61  779.916   0.0000   0.0000 11999.61  779.916  ?   ?   1017.79   33.472 0.000000 33.47194 
1 1 1   -9  -16    2 o  1181.48   27.703 16105.47  750.321   0.0000   0.0000 16105.47  750.321  ?   ?   1181.48   27.703 0.000000 27.70275 
1 1 1   -9  -16    3 o  833.218   19.613  7984.47  374.627   0.0000   0.0000  7984.47  374.627  ?   ?   833.218   19.613 0.000000 19.61287 
1 1 1   -9  -16    4 o  726.125   17.374  6060.02  289.216   0.0000   0.0000  6060.02  289.216  ?   ?   726.125   17.374 0.000000 17.37444 
1 1 1   -9  -16    5 o  224.981   10.335  581.983   53.160   0.0000   0.0000  581.983   53.160  ?   ?   224.981   10.335 0.000000 10.33484 
1 1 1   -9  -16    6 o  733.519   24.411  6210.46  409.915   0.0000   0.0000  6210.46  409.915  ?   ?   733.519   24.411 0.000000 24.41120 
1 1 1   -9  -16    7 o  175.309   9.4473  353.626   37.827   0.0000   0.0000  353.626   37.827  ?   ?   175.309   9.4473 0.000000 9.447281 
1 1 1   -9  -16    8 o  883.288   20.577  8986.15  416.663  8622.93  590.962  9345.19  587.552  862.431   29.936  898.313   28.567 -35.88214 41.37960 
1 1 1   -9  -16    9 o  795.219   18.659  7280.46  340.159  6999.39  482.744  7557.63  479.389  777.356   27.131  808.163   25.909 -30.80737 37.51486 
1 1 1   -9  -16   10 f   19.944   8.3321   0.7597   6.3593   15.788   9.6820 -10.6430   8.4335   36.784   10.785   16.910   8.0312 19.87357 13.44697 
1 1 1   -9  -16   11 o  225.267   7.4758  582.829   38.553  592.383   55.915  574.170   53.228  226.863   10.782  223.371   10.423 3.491867 14.99683 
1 1 1   -9  -16   12 o  147.058   6.6083  248.595   22.221  286.689   32.882  216.572   30.147  157.760   9.1310  136.994   9.6615 20.76578 13.29363 
1 1 1   -9  -16   13 o  202.262   7.1311  470.071   33.013  467.138   48.342  472.634   45.193  201.340   10.510  202.598   9.7592 -1.257690 14.34232 
1 1 1   -9  -16   14 o  513.401   18.191  3053.99  213.758  3053.99  213.758   0.0000   0.0000  513.401   18.191  ?   ?  0.000000 18.19086 
1 1 1   -9  -16   15 o  633.560   21.829  4682.64  316.564  4682.64  316.564   0.0000   0.0000  633.560   21.829  ?   ?  0.000000 21.82850 
1 1 1   -9  -16   16 o  259.811   7.8858  776.415   46.914  862.391   67.764  697.276   65.014  273.422   10.832  245.695   11.575 27.72617 15.85340 
1 1 1   -9  -16   17 o  424.187   10.819  2075.41  105.126  2328.84  150.283  1832.58  147.108  448.207   14.646  397.030   16.197 51.17667 21.83653 
1 1 1   -9  -16   18 o   58.407   7.0918   39.784   9.3013   58.857   15.391   28.810   11.674   70.818   9.7378   49.041   10.687 21.77786 14.45811 
1 1 1   -9  -16   19 o  152.153   8.8672  267.573   30.795   0.0000   0.0000  267.573   30.795  ?   ?   152.153   8.8672 0.000000 8.867224 
1 1 1   -9  -16   21 o  196.271   6.9921  443.878   31.410  525.505   46.000  372.569   42.994  213.137   9.4379  179.179   10.513 33.95821 14.12800 
1 1 1   -9  -16   22 o  160.373   9.0470  297.995   33.126   0.0000   0.0000  297.995   33.126  ?   ?   160.373   9.0470 0.000000 9.046969 
1 1 1   -9  -16   23 o   40.587   12.646   19.105   13.029   19.105   13.029   0.0000   0.0000   40.587   12.646  ?   ?  0.000000 12.64581 
1 1 1   -9  -16   24 o  188.848   6.9177  411.640   29.898  468.469   43.931  362.609   40.806  200.859   9.5682  176.515   10.127 24.34421 13.93196 
1 1 1   -9  -16   25 o  127.820   6.5008  188.774   18.986  188.273   28.082  189.196   25.768  127.028   9.7170  127.527   8.8694 -0.4993973 13.15627 
1 1 1   -9  -16   26 o  303.836   12.685  1084.34   88.159  1084.34   88.159   0.0000   0.0000  303.836   12.685  ?   ?  0.000000 12.68483 
1 1 1   -9  -16   27 o  209.186   10.653  512.039   50.919  512.039   50.919   0.0000   0.0000  209.186   10.653  ?   ?  0.000000 10.65317 
1 1 1   -9  -16   28 o  103.901   6.5652  125.201   15.558  134.454   23.261  117.712   20.927  107.002   9.5842  100.159   9.2175 6.843582 13.29735 
1 1 1   -9  -16   29 o   46.043   8.3441   25.393   8.4831   16.984   11.294   36.276   12.849   37.935   11.767   54.718   10.627 -16.78276 15.85513 
1 1 1   -9  -16   30 o  237.557   10.894  668.087   59.170   0.0000   0.0000  668.087   59.170  ?   ?   237.557   10.894 0.000000 10.89404 
1 1 1   -9  -16   31 o  134.792   9.2084  214.912   28.283   0.0000   0.0000  214.912   28.283  ?   ?   134.792   9.2084 0.000000 9.208359 
1 1 1   -9  -16   32 f  102.237   6.6695  122.492   15.546  110.271   21.303  136.415   22.738   95.746   9.8457  106.806   9.3818 -11.05963 13.59991 
1 1 1   -9  -16   33 o   71.701   7.1622   60.989   11.615   50.412   16.859   70.546   16.026   63.190   12.078   76.306   9.3570 -13.11534 15.27842 
1 1 1   -9  -16   34 o   65.214   7.4357   50.970   10.918   46.578   14.650   56.456   16.374   60.836   10.905   67.044   11.038 -6.207664 15.51594 
1 1 1   -9  -16   35 o   33.640   9.9977   14.207   8.2733   16.648   11.132   11.195   12.365   36.367   11.734   32.491   12.222 3.875702 16.94242 
1 1 1   -9  -16   36 o   67.833   7.2381   55.670   11.082   61.945   15.005   48.141   16.437   70.291   9.5595   60.165   12.332 10.12610 15.60311 
1 1 1   -9  -16   37 o   27.944   10.840   7.7357   9.9239   7.7357   9.9239   0.0000   0.0000   27.944   10.840  ?   ?  0.000000 10.83984 
1 1 1   -9  -16   38 o   39.983   9.7216   21.051   8.8232   21.258   11.947   20.803   13.087   39.256   12.089   38.758   12.737 0.4983521 17.56086 
1 1 1   -9  -16   39 f   27.015   9.2620   8.9539   6.9142   11.123   8.3988   4.3936   12.179   29.673   10.207   26.916   11.404 2.756777 15.30443 
1 1 1   -9  -16   41 o   60.629   11.290   52.142   15.115   0.0000   0.0000   52.142   15.115  ?   ?    60.629   11.290 0.000000 11.29029 
1 1 1   -9  -16   42 o   18.495   8.8338 -10.0559   10.504   0.0000   0.0000 -10.0559   10.504  ?   ?    18.495   8.8338 0.000000 8.833826 
1 1 1   -9  -15    1 o  990.716   32.628 11366.58  740.018   0.0000   0.0000 11366.58  740.018  ?   ?   990.716   32.628 0.000000 32.62775 
1 1 1   -9  -15    2 f  607.182   20.932  4246.56  290.925   0.0000   0.0000  4246.56  290.925  ?   ?   607.182   20.932 0.000000 20.93212 
1 1 1   -9  -15    3 o  550.336   13.609  3476.98  171.690   0.0000   0.0000  3476.98  171.690  ?   ?   550.336   13.609 0.000000 13.60873 
1 1 1   -9  -15    4 o  516.902   12.956  3068.86  153.404   0.0000   0.0000  3068.86  153.404  ?   ?   516.902   12.956 0.000000 12.95598 
1 1 1   -9  -15    5 o  485.939   12.518  2712.15  139.332   0.0000   0.0000  2712.15  139.332  ?   ?   485.939   12.518 0.000000 12.51794 
1 1 1   -9  -15    6 o  584.860   14.263  3928.03  191.232   0.0000   0.0000  3928.03  191.232  ?   ?   584.860   14.263 0.000000 14.26299 
1 1 1   -9  -15    7 o  211.170   10.069  512.792   48.604   0.0000   0.0000  512.792   48.604  ?   ?   211.170   10.069 0.000000 10.06910 
1 1 1   -9  -15    8 o  1264.19   41.261 18659.58  1194.17   0.0000   0.0000 18659.58  1194.17  ?   ?   1264.19   41.261 0.000000 41.26054 
1 1 1   -9  -15    9 o  404.419   10.539  1878.31   97.629  1858.91  139.653  1896.85  136.535  401.908   15.185  406.046   14.692 -4.137848 21.12902 
1 1 1   -9  -15   10 o  470.045   11.734  2536.87  126.435  2646.64  180.449  2431.02  177.207  479.429   16.443  459.407   16.855 20.02222 23.54665 
1 1 1   -9  -15   11 o  305.898   8.7747  1074.63   61.470  1013.70   88.422  1131.62   85.514  296.741   13.030  313.663   11.914 -16.92197 17.65578 
1 1 1   -9  -15   12 o  508.250   12.532  2968.68  146.010  3030.39  208.154  2908.90  204.865  512.529   17.743  502.124   17.826 10.40579 25.15084 
1 1 1   -9  -15   13 o  303.180   8.6732  1056.04   60.219  1083.44   86.710  1030.52   83.695  306.727   12.357  299.144   12.230 7.583740 17.38601 
1 1 1   -9  -15   14 f  268.806   8.0801  830.312   49.735  840.844   71.817  820.607   68.942  270.145   11.624  266.908   11.293 3.237549 16.20628 
1 1 1   -9  -15   15 o  357.283   13.891  1473.94  113.555  1473.94  113.555   0.0000   0.0000  357.283   13.891  ?   ?  0.000000 13.89070 
1 1 1   -9  -15   16 o  447.586   16.342  2321.66  167.398  2321.66  167.398   0.0000   0.0000  447.586   16.342  ?   ?  0.000000 16.34194 
1 1 1   -9  -15   17 o   51.575   7.2796   31.160   8.3679   44.057   13.102   22.274   10.875   61.137   9.6694   43.146   10.972 17.99036 14.62446 
1 1 1   -9  -15   18 o  112.844   6.3868  146.724   16.455  189.995   24.685  112.121   22.074  128.242   8.4435   98.164   9.9463 30.07819 13.04684 
1 1 1   -9  -15   19 o  176.869   10.017  361.798   40.449  361.798   40.449   0.0000   0.0000  176.869   10.017  ?   ?  0.000000 10.01690 
1 1 1   -9  -15   20 o  182.793   9.4237  386.232   39.356   0.0000   0.0000  386.232   39.356  ?   ?   182.793   9.4237 0.000000 9.423663 
1 1 1   -9  -15   21 o  170.288   9.2037  335.437   35.795   0.0000   0.0000  335.437   35.795  ?   ?   170.288   9.2037 0.000000 9.203684 
1 1 1   -9  -15   22 o  210.454   7.1660  510.521   34.522  612.453   50.385  420.323   47.396  230.044   9.5750  190.208   10.915 39.83571 14.51995 
1 1 1   -9  -15   23 o  154.232   6.5542  274.306   23.121  285.911   34.227  264.566   31.357  156.943   9.5585  151.040   9.0983 5.903046 13.19636 
1 1 1   -9  -15   24 o  148.373   6.5067  254.002   22.078  285.001   32.765  228.223   29.879  156.696   9.1612  140.124   9.3552 16.57217 13.09383 
1 1 1   -9  -15   25 o  281.049   8.3071  913.824   53.463  993.994   77.104  839.588   74.196  291.887   11.546  267.986   12.109 23.90094 16.73081 
1 1 1   -9  -15   26 o  279.291   12.080  913.085   77.158  913.085   77.158   0.0000   0.0000  279.291   12.080  ?   ?  0.000000 12.07957 
1 1 1   -9  -15   27 o  178.479   10.170  371.953   41.440  371.953   41.440   0.0000   0.0000  178.479   10.170  ?   ?  0.000000 10.17040 
1 1 1   -9  -15   28 o  219.425   10.744  564.111   53.878  564.111   53.878   0.0000   0.0000  219.425   10.744  ?   ?  0.000000 10.74351 
1 1 1   -9  -15   29 o   37.492   8.5489   16.979   7.1840   24.377   9.7563   8.2169   10.618   44.863   9.7643   30.264   11.338 14.59859 14.96265 
1 1 1   -9  -15   30 o   88.892   6.5086   91.956   13.171   89.525   18.500   94.454   18.757   86.988   9.4275   89.416   9.2855 -2.428169 13.23248 
1 1 1   -9  -15   31 f  116.330   9.1058  159.807   24.090   0.0000   0.0000  159.807   24.090  ?   ?   116.330   9.1058 0.000000 9.105802 
1 1 1   -9  -15   32 o  140.044   9.5272  233.393   30.404   0.0000   0.0000  233.393   30.404  ?   ?   140.044   9.5272 0.000000 9.527187 
1 1 1   -9  -15   33 o   41.853   9.0780   21.583   8.4588   17.940   10.611   27.933   14.010   38.071   11.324   46.826   12.723 -8.754787 17.03269 
1 1 1   -9  -15   34 o   92.824   6.8785  101.906   14.533  108.756   20.521   95.014   20.584   94.570   9.5985   87.895   10.418 6.675606 14.16590 
1 1 1   -9  -15   35 o   92.826   6.9072  102.453   14.593   89.260   20.599  115.745   20.677   84.398   10.901   97.262   9.3900 -12.86436 14.38776 
1 1 1   -9  -15   36 o   50.461   8.7011   31.672   9.7019   29.494   13.214   34.219   14.290   47.139   12.151   50.695   12.400 -3.556370 17.36116 
1 1 1   -9  -15   37 o   29.388   9.8242   10.542   7.7764   6.2240   11.067   14.752   10.929   27.804   11.233   34.172   11.646 -6.368332 16.18067 
1 1 1   -9  -15   38 o   48.026   18.766   37.081   29.914   0.0000   0.0000   37.081   29.914  ?   ?    48.026   18.766 0.000000 18.76574 
1 1 1   -9  -15   39 o   30.558   14.136  -5.4236   23.355   0.0000   0.0000  -5.4236   23.355  ?   ?    30.558   14.136 0.000000 14.13644 
1 1 1   -9  -15   40 o   88.904   9.0953  101.904   18.276   0.0000   0.0000  101.904   18.276  ?   ?    88.904   9.0953 0.000000 9.095308 
1 1 1   -9  -15   41 o   43.947   13.716   30.295   15.321   0.0000   0.0000   30.295   15.321  ?   ?    43.947   13.716 0.000000 13.71635 
1 1 1   -9  -15   42 o   42.451   12.628   27.491   13.194   0.0000   0.0000   27.491   13.194  ?   ?    42.451   12.628 0.000000 12.62780 
1 1 1   -9  -14    1 o  490.491   12.373  2763.40  139.019   0.0000   0.0000  2763.40  139.019  ?   ?   490.491   12.373 0.000000 12.37349 
1 1 1   -9  -14    2 o  584.997   20.290  3942.01  271.696   0.0000   0.0000  3942.01  271.696  ?   ?   584.997   20.290 0.000000 20.29030 
1 1 1   -9  -14    3 o  418.912   15.609  2018.51  149.639   0.0000   0.0000  2018.51  149.639  ?   ?   418.912   15.609 0.000000 15.60927 
1 1 1   -9  -14    4 f  517.047   12.811  3068.52  151.850   0.0000   0.0000  3068.52  151.850  ?   ?   517.047   12.811 0.000000 12.81104 
1 1 1   -9  -14    5 o  780.898   18.266  7009.18  326.996   0.0000   0.0000  7009.18  326.996  ?   ?   780.898   18.266 0.000000 18.26622 
1 1 1   -9  -14    6 o  117.704   6.4606  159.336   17.366   0.0000   0.0000  159.336   17.366  ?   ?   117.704   6.4606 0.000000 6.460553 
1 1 1   -9  -14    7 o  654.133   15.496  4915.04  232.367   0.0000   0.0000  4915.04  232.367  ?   ?   654.133   15.496 0.000000 15.49562 
1 1 1   -9  -14    8 f  842.597   27.774  8205.84  535.750   0.0000   0.0000  8205.84  535.750  ?   ?   842.597   27.774 0.000000 27.77394 
1 1 1   -9  -14    9 o  652.674   21.961  4912.21  328.120   0.0000   0.0000  4912.21  328.120  ?   ?   652.674   21.961 0.000000 21.96120 
1 1 1   -9  -14   10 o  203.838   7.1996  477.124   33.590  486.684   48.849  468.550   46.263  205.672   10.394  201.820   10.031 3.851456 14.44491 
1 1 1   -9  -14   11 o  535.347   13.066  3292.16  160.349  3390.85  228.449  3196.32  225.122  542.429   18.398  526.578   18.679 15.85126 26.21807 
1 1 1   -9  -14   12 o  606.487   14.540  4229.12  202.154  4318.76  287.613  4141.60  284.195  611.605   20.543  598.875   20.732 12.73010 29.18572 
1 1 1   -9  -14   13 o  386.488   10.245  1716.47   90.695  1614.13  129.825  1814.03  126.755  374.212   15.165  396.908   13.953 -22.69547 20.60704 
1 1 1   -9  -14   14 o  372.580   9.8741  1595.57   84.262  1679.97  120.742  1515.44  117.648  381.813   13.817  362.555   14.182 19.25800 19.80050 
1 1 1   -9  -14   15 o  126.690   6.4068  184.644   18.547  175.122   27.288  192.819   25.285  123.066   9.7521  129.291   8.5795 -6.224403 12.98884 
1 1 1   -9  -14   16 o  261.785   11.614  790.493   69.527  790.493   69.527   0.0000   0.0000  261.785   11.614  ?   ?  0.000000 11.61419 
1 1 1   -9  -14   17 o  274.069   11.883  867.300   74.481  867.300   74.481   0.0000   0.0000  274.069   11.883  ?   ?  0.000000 11.88286 
1 1 1   -9  -14   18 o  259.775   11.565  779.757   68.697  779.757   68.697   0.0000   0.0000  259.775   11.565  ?   ?  0.000000 11.56469 
1 1 1   -9  -14   19 o  620.121   14.977  4460.59  212.916  4441.55  302.678  4479.24  299.563  614.592   21.516  617.427   21.196 -2.835022 30.20268 
1 1 1   -9  -14   20 o  270.254   8.1084  841.274   50.178  879.961   72.487  805.679   69.530  275.732   11.493  263.810   11.525 11.92218 16.27599 
1 1 1   -9  -14   21 o   72.416   8.2834   61.170   13.504   0.0000   0.0000   61.170   13.504  ?   ?    72.416   8.2834 0.000000 8.283364 
1 1 1   -9  -14   22 o  260.444   11.096  786.537   66.096   0.0000   0.0000  786.537   66.096  ?   ?   260.444   11.096 0.000000 11.09571 
1 1 1   -9  -14   23 o  133.452   6.3852  205.362   19.478  240.197   29.135  177.210   26.191  143.975   8.8703  123.507   9.3193 20.46838 12.86590 
1 1 1   -9  -14   24 o  139.719   6.4435  225.195   20.583  266.600   30.770  191.662   27.690  151.633   8.8907  128.373   9.4759 23.25996 12.99380 
1 1 1   -9  -14   25 o  174.241   6.8208  350.388   27.192  357.094   39.777  344.505   37.258  175.235   9.9425  172.223   9.4734 3.011917 13.73313 
1 1 1   -9  -14   26 o  222.342   7.4230  571.206   37.782  612.664   54.867  533.818   52.105  229.387   10.461  214.025   10.653 15.36234 14.93089 
1 1 1   -9  -14   27 o  329.987   9.2418  1264.10   69.844  1208.38  100.005  1317.16   97.587  320.245   13.653  334.962   12.732 -14.71707 18.66844 
1 1 1   -9  -14   28 o  111.089   9.1698  144.303   23.145  144.303   23.145   0.0000   0.0000  111.089   9.1698  ?   ?  0.000000 9.169827 
1 1 1   -9  -14   29 o  100.991   9.2065  119.635   21.080  119.635   21.080   0.0000   0.0000  100.991   9.2065  ?   ?  0.000000 9.206533 
1 1 1   -9  -14   30 o  102.355   6.4049  121.629   14.953   93.336   21.402  148.612   20.901   88.516   10.769  112.765   8.1399 -24.24959 13.49897 
1 1 1   -9  -14   31 o   54.456   7.2319   35.047   8.8053   33.490   11.629   37.140   13.480   52.530   10.022   55.114   11.055 -2.583599 14.92139 
1 1 1   -9  -14   32 o  207.596   10.237  512.764   48.569   0.0000   0.0000  512.764   48.569  ?   ?   207.596   10.237 0.000000 10.23714 
1 1 1   -9  -14   33 o   86.725   10.111   91.025   19.726   0.0000   0.0000   91.025   19.726  ?   ?    86.725   10.111 0.000000 10.11136 
1 1 1   -9  -14   34 o   57.139   9.9199   40.295   12.523   40.295   12.523   0.0000   0.0000   57.139   9.9199  ?   ?  0.000000 9.919925 
1 1 1   -9  -14   35 o   63.139   7.0527   47.650   10.034   63.886   14.906   34.196   13.569   72.265   9.2064   51.534   11.748 20.73151 14.92536 
1 1 1   -9  -14   36 o   26.173   10.912   3.3524   10.876   0.0000   0.0000   3.3524   10.876  ?   ?    26.173   10.912 0.000000 10.91235 
1 1 1   -9  -14   37 o   83.709   8.5646   86.265   16.204   0.0000   0.0000   86.265   16.204  ?   ?    83.709   8.5646 0.000000 8.564559 
1 1 1   -9  -14   38 o   45.085   12.683   28.152   13.656   0.0000   0.0000   28.152   13.656  ?   ?    45.085   12.683 0.000000 12.68322 
1 1 1   -9  -14   40 o   18.176   8.7228 -12.2659   10.511   0.0000   0.0000 -12.2659   10.511  ?   ?    18.176   8.7228 0.000000 8.722754 
1 1 1   -9  -14   41 o   63.014   10.670   54.226   14.863   0.0000   0.0000   54.226   14.863  ?   ?    63.014   10.670 0.000000 10.66961 
1 1 1   -9  -14   42 o   45.712   13.653   32.826   15.400   0.0000   0.0000   32.826   15.400  ?   ?    45.712   13.653 0.000000 13.65338 
1 1 1   -9  -13    1 o  735.099   17.425  6214.63  293.645   0.0000   0.0000  6214.63  293.645  ?   ?   735.099   17.425 0.000000 17.42521 
1 1 1   -9  -13    2 o  699.854   16.503  5629.82  264.767   0.0000   0.0000  5629.82  264.767  ?   ?   699.854   16.503 0.000000 16.50280 
1 1 1   -9  -13    3 f  372.949   14.405  1599.80  122.925   0.0000   0.0000  1599.80  122.925  ?   ?   372.949   14.405 0.000000 14.40490 
1 1 1   -9  -13    4 o  583.796   20.245  3925.27  270.536   0.0000   0.0000  3925.27  270.536  ?   ?   583.796   20.245 0.000000 20.24519 
1 1 1   -9  -13    5 o  523.604   12.953  3146.92  155.485   0.0000   0.0000  3146.92  155.485  ?   ?   523.604   12.953 0.000000 12.95347 
1 1 1   -9  -13    6 o  325.427   9.2314  1215.71   68.799   0.0000   0.0000  1215.71   68.799  ?   ?   325.427   9.2314 0.000000 9.231383 
1 1 1   -9  -13    7 o  533.685   13.308  3269.51  162.820   0.0000   0.0000  3269.51  162.820  ?   ?   533.685   13.308 0.000000 13.30830 
1 1 1   -9  -13    8 o  1040.05   23.763 12460.20  566.574   0.0000   0.0000 12460.20  566.574  ?   ?   1040.05   23.763 0.000000 23.76306 
1 1 1   -9  -13    9 o  781.562   25.884  7053.20  463.126   0.0000   0.0000  7053.20  463.126  ?   ?   781.562   25.884 0.000000 25.88426 
1 1 1   -9  -13   10 o  853.183   28.118  8419.86  549.205   0.0000   0.0000  8419.86  549.205  ?   ?   853.183   28.118 0.000000 28.11818 
1 1 1   -9  -13   11 o  418.092   10.748  2007.56  102.929  2104.66  147.198  1914.66  143.983  427.694   15.036  407.865   15.427 19.82858 21.54262 
1 1 1   -9  -13   12 f  217.335   7.3755  542.418   36.694  508.157   53.438  572.983   50.473  210.091   11.135  223.221   9.8880 -13.13033 14.89182 
1 1 1   -9  -13   13 o  648.129   15.404  4832.44  228.869  4956.28  325.453  4711.28  321.915  654.863   21.709  638.376   22.030 16.48730 30.92910 
1 1 1   -9  -13   14 o  399.373   10.390  1833.11   95.042  1917.06  136.142  1753.30  132.741  407.900   14.583  390.024   14.873 17.87543 20.82969 
1 1 1   -9  -13   15 o  117.441   6.5639  158.742   17.601  187.741   26.102  134.559   23.837  127.547   8.9844  107.791   9.7516 19.75532 13.25951 
1 1 1   -9  -13   16 o  151.921   6.6062  265.379   22.952  274.485   34.007  257.762   31.106  154.240   9.6664  149.504   9.1193 4.735352 13.28912 
1 1 1   -9  -13   17 o  209.058   10.588  504.201   50.580  504.201   50.580   0.0000   0.0000  209.058   10.588  ?   ?  0.000000 10.58848 
1 1 1   -9  -13   18 o  159.311   9.8444  293.191   35.777  293.191   35.777   0.0000   0.0000  159.311   9.8444  ?   ?  0.000000 9.844370 
1 1 1   -9  -13   19 o  240.730   7.6205  666.798   42.001  754.932   60.964  587.169   57.948  255.748   10.420  225.358   11.252 30.38972 15.33608 
1 1 1   -9  -13   20 o  231.019   10.431  616.747   55.097   0.0000   0.0000  616.747   55.097  ?   ?   231.019   10.431 0.000000 10.43050 
1 1 1   -9  -13   21 o  307.360   8.7226  1089.01   61.398  1160.22   88.458  1022.81   85.287  316.406   12.218  296.957   12.557 19.44952 17.52017 
1 1 1   -9  -13   22 o  132.833   8.5733  204.177   25.967   0.0000   0.0000  204.177   25.967  ?   ?   132.833   8.5733 0.000000 8.573305 
1 1 1   -9  -13   23 o  176.645   9.3242  361.304   37.625   0.0000   0.0000  361.304   37.625  ?   ?   176.645   9.3242 0.000000 9.324217 
1 1 1   -9  -13   24 o  738.142   17.739  6437.44  300.172  6608.75  426.224  6268.87  422.810  736.287   25.289  716.227   25.793 20.06061 36.12254 
1 1 1   -9  -13   25 o  189.412   6.9444  413.935   30.103  437.707   43.730  392.526   41.500  194.148   9.8577  183.822   9.8846 10.32591 13.95987 
1 1 1   -9  -13   26 o  102.473   9.1265  122.493   21.215  122.493   21.215   0.0000   0.0000  102.473   9.1265  ?   ?  0.000000 9.126488 
1 1 1   -9  -13   27 o  171.251   6.7737  338.723   26.540  312.240   38.368  363.021   36.751  163.592   10.283  176.766   9.0999 -13.17429 13.73103 
1 1 1   -9  -13   28 o   73.886   6.6010   63.477   11.063   44.195   15.766   82.180   15.528   60.479   11.795   83.866   8.1805 -23.38655 14.35452 
1 1 1   -9  -13   29 o   42.426   10.762   21.840   10.482   21.840   10.482   0.0000   0.0000   42.426   10.762  ?   ?  0.000000 10.76235 
1 1 1   -9  -13   30 o  169.093   9.8700  335.332   38.093  335.332   38.093   0.0000   0.0000  169.093   9.8700  ?   ?  0.000000 9.870030 
1 1 1   -9  -13   31 o  115.245   6.3731  154.232   16.772  139.331   24.117  168.188   23.340  108.551   9.7966  119.755   8.5581 -11.20338 13.00825 
1 1 1   -9  -13   32 o   52.057   7.7464   32.295   8.9632   18.402   12.217   48.490   13.190   39.159   12.252   63.559   9.3302 -24.39992 15.40051 
1 1 1   -9  -13   33 o   38.286   12.904   17.182   13.415   0.0000   0.0000   17.182   13.415  ?   ?    38.286   12.904 0.000000 12.90429 
1 1 1   -9  -13   34 o  109.541   9.5615  144.582   23.770   0.0000   0.0000  144.582   23.770  ?   ?   109.541   9.5615 0.000000 9.561471 
1 1 1   -9  -13   35 o   66.862   15.642   60.427   23.547   0.0000   0.0000   60.427   23.547  ?   ?    66.862   15.642 0.000000 15.64212 
1 1 1   -9  -13   36 o   95.995   8.2479  111.334   17.975   0.0000   0.0000  111.334   17.975  ?   ?    95.995   8.2479 0.000000 8.247919 
1 1 1   -9  -13   37 o   78.604   9.3748   76.852   16.560   0.0000   0.0000   76.852   16.560  ?   ?    78.604   9.3748 0.000000 9.374839 
1 1 1   -9  -13   39 o   91.000   8.5501  103.185   17.628   0.0000   0.0000  103.185   17.628  ?   ?    91.000   8.5501 0.000000 8.550108 
1 1 1   -9  -13   40 o   59.131   20.347   66.522   33.379   0.0000   0.0000   66.522   33.379  ?   ?    59.131   20.347 0.000000 20.34745 
1 1 1   -9  -13   41 o   57.434   11.610   46.163   14.759   0.0000   0.0000   46.163   14.759  ?   ?    57.434   11.610 0.000000 11.60953 
1 1 1   -9  -13   42 o   52.501   12.092   39.973   14.253   0.0000   0.0000   39.973   14.253  ?   ?    52.501   12.092 0.000000 12.09194 
1 1 1   -9  -12    1 o  193.841   7.1152  431.547   31.564   0.0000   0.0000  431.547   31.564  ?   ?   193.841   7.1152 0.000000 7.115241 
1 1 1   -9  -12    2 o  1159.37   26.613 15535.71  707.321   0.0000   0.0000 15535.71  707.321  ?   ?   1159.37   26.613 0.000000 26.61316 
1 1 1   -9  -12    3 o  126.573   6.3926  184.181   18.489   0.0000   0.0000  184.181   18.489  ?   ?   126.573   6.3926 0.000000 6.392559 
1 1 1   -9  -12    4 o  765.810   25.689  6772.35  450.354   0.0000   0.0000  6772.35  450.354  ?   ?   765.810   25.689 0.000000 25.68914 
1 1 1   -9  -12    5 o  706.697   23.886  5759.62  386.418   0.0000   0.0000  5759.62  386.418  ?   ?   706.697   23.886 0.000000 23.88633 
1 1 1   -9  -12    6 o  543.692   13.493  3393.34  168.171   0.0000   0.0000  3393.34  168.171  ?   ?   543.692   13.493 0.000000 13.49268 
1 1 1   -9  -12    7 o  298.862   8.7584  1025.31   59.941   0.0000   0.0000  1025.31   59.941  ?   ?   298.862   8.7584 0.000000 8.758412 
1 1 1   -9  -12    8 o  329.987   9.2568  1250.00   69.956   0.0000   0.0000  1250.00   69.956  ?   ?   329.987   9.2568 0.000000 9.256771 
1 1 1   -9  -12    9 o  370.110   10.025  1572.64   84.983   0.0000   0.0000  1572.64   84.983  ?   ?   370.110   10.025 0.000000 10.02542 
1 1 1   -9  -12   10 o  807.008   26.671  7523.17  492.749   0.0000   0.0000  7523.17  492.749  ?   ?   807.008   26.671 0.000000 26.67139 
1 1 1   -9  -12   11 o  479.109   16.854  2642.10  184.829   0.0000   0.0000  2642.10  184.829  ?   ?   479.109   16.854 0.000000 16.85444 
1 1 1   -9  -12   12 o  308.552   9.0189  1093.23   63.726   0.0000   0.0000  1093.23   63.726  ?   ?   308.552   9.0189 0.000000 9.018916 
1 1 1   -9  -12   13 o  569.448   13.997  3726.87  182.722   0.0000   0.0000  3726.87  182.722  ?   ?   569.448   13.997 0.000000 13.99709 
1 1 1   -9  -12   14 o  402.950   10.498  1865.74   96.896  1879.85  138.689  1852.28  135.430  403.951   15.003  401.007   14.757 2.943512 21.04425 
1 1 1   -9  -12   15 o  560.763   13.618  3618.10  175.060  3663.84  249.305  3573.61  245.876  562.884   19.349  555.908   19.323 6.976135 27.34525 
1 1 1   -9  -12   16 o  610.208   21.052  4321.85  294.053  4321.85  294.053   0.0000   0.0000  610.208   21.052  ?   ?  0.000000 21.05233 
1 1 1   -9  -12   17 o  287.388   11.692  952.358   76.869   0.0000   0.0000  952.358   76.869  ?   ?   287.388   11.692 0.000000 11.69204 
1 1 1   -9  -12   18 o  299.478   12.483  1035.92   85.514  1035.92   85.514   0.0000   0.0000  299.478   12.483  ?   ?  0.000000 12.48319 
1 1 1   -9  -12   20 o  101.733   6.3803  119.350   14.805   89.190   22.286  143.174   19.808   87.183   11.425  111.312   7.8119 -24.12923 13.84072 
1 1 1   -9  -12   21 o  318.993   8.9387  1172.88   65.302  1236.44   93.972  1113.53   90.811  326.650   12.573  309.899   12.810 16.75085 17.94926 
1 1 1   -9  -12   22 o  268.611   8.0701  831.457   49.637  896.961   71.824  771.569   68.677  278.303   11.281  257.997   11.642 20.30594 16.21091 
1 1 1   -9  -12   23 o  353.487   13.515  1455.33  109.319   0.0000   0.0000  1455.33  109.319  ?   ?   353.487   13.515 0.000000 13.51524 
1 1 1   -9  -12   24 o  394.754   14.699  1824.16  132.783   0.0000   0.0000  1824.16  132.783  ?   ?   394.754   14.699 0.000000 14.69860 
1 1 1   -9  -12   25 o  283.396   8.3758  928.036   54.355  909.797   78.180  945.102   75.624  279.323   12.239  284.946   11.601 -5.622742 16.86360 
1 1 1   -9  -12   26 o  127.693   6.3319  188.207   18.478  198.931   26.767  178.444   25.539  130.839   8.9784  123.871   9.0561 6.967964 12.75242 
1 1 1   -9  -12   27 o  183.668   6.8751  389.494   28.896  387.675   41.763  391.166   40.024  182.495   10.021  183.446   9.5502 -0.9503632 13.84291 
1 1 1   -9  -12   28 o  161.871   6.6628  302.736   24.671  288.001   35.732  316.159   34.106  157.101   9.9730  164.880   9.0581 -7.779221 13.47259 
1 1 1   -9  -12   29 o  184.354   9.6481  396.463   40.633   0.0000   0.0000  396.463   40.633  ?   ?   184.354   9.6481 0.000000 9.648126 
1 1 1   -9  -12   30 o  124.454   7.3122  179.945   20.770  169.172   26.201  198.161   34.071  120.073   9.5986  129.351   11.613 -9.277596 15.06669 
1 1 1   -9  -12   31 o  220.083   12.841  578.137   64.507   0.0000   0.0000  578.137   64.507  ?   ?   220.083   12.841 0.000000 12.84140 
1 1 1   -9  -12   32 o  133.162   7.2207  206.928   21.960   0.0000   0.0000  206.928   21.960  ?   ?   133.162   7.2207 0.000000 7.220738 
1 1 1   -9  -12   33 o   51.796   11.596   33.441   13.426   0.0000   0.0000   33.441   13.426  ?   ?    51.796   11.596 0.000000 11.59610 
1 1 1   -9  -12   34 o   95.492   10.291  110.609   22.173   0.0000   0.0000  110.609   22.173  ?   ?    95.492   10.291 0.000000 10.29113 
1 1 1   -9  -12   35 o  104.000   10.030  131.850   23.616   0.0000   0.0000  131.850   23.616  ?   ?   104.000   10.030 0.000000 10.02979 
1 1 1   -9  -12   36 o   95.116   8.2702  109.068   17.854   0.0000   0.0000  109.068   17.854  ?   ?    95.116   8.2702 0.000000 8.270211 
1 1 1   -9  -12   37 o  119.448   15.017  194.103   40.214   0.0000   0.0000  194.103   40.214  ?   ?   119.448   15.017 0.000000 15.01683 
1 1 1   -9  -12   38 o   30.521   11.806   9.5355   11.746   0.0000   0.0000   9.5355   11.746  ?   ?    30.521   11.806 0.000000 11.80564 
1 1 1   -9  -12   39 o  142.537   8.2219  250.023   26.752   0.0000   0.0000  250.023   26.752  ?   ?   142.537   8.2219 0.000000 8.221873 
1 1 1   -9  -12   40 o   31.210   11.715   11.482   11.348   0.0000   0.0000   11.482   11.348  ?   ?    31.210   11.715 0.000000 11.71504 
1 1 1   -9  -12   41 o   48.623   18.398   43.245   28.117   0.0000   0.0000   43.245   28.117  ?   ?    48.623   18.398 0.000000 18.39849 
1 1 1   -9  -12   42 o   53.067   11.324   39.518   13.356   0.0000   0.0000   39.518   13.356  ?   ?    53.067   11.324 0.000000 11.32416 
1 1 1   -9  -11    1 o  1193.96   27.629 16522.51  756.224 17483.49  1067.95 15556.05  1070.98  1221.51   38.185  1150.45   40.672 71.05212 55.78798 
1 1 1   -9  -11    2 o  769.894   18.129  6824.41  319.966   0.0000   0.0000  6824.41  319.966  ?   ?   769.894   18.129 0.000000 18.12896 
1 1 1   -9  -11    3 o  641.886   15.416  4736.28  226.838   0.0000   0.0000  4736.28  226.838  ?   ?   641.886   15.416 0.000000 15.41551 
1 1 1   -9  -11    4 o  536.986   13.293  3311.48  163.635   0.0000   0.0000  3311.48  163.635  ?   ?   536.986   13.293 0.000000 13.29276 
1 1 1   -9  -11    5 o  970.987   32.035 10923.68  712.107   0.0000   0.0000 10923.68  712.107  ?   ?   970.987   32.035 0.000000 32.03521 
1 1 1   -9  -11    6 o  1029.94   33.854 12291.07  798.235   0.0000   0.0000 12291.07  798.235  ?   ?   1029.94   33.854 0.000000 33.85393 
1 1 1   -9  -11    7 o  856.319   20.173  8432.56  396.014   0.0000   0.0000  8432.56  396.014  ?   ?   856.319   20.173 0.000000 20.17325 
1 1 1   -9  -11    8 o  884.784   20.737  9003.88  420.616   0.0000   0.0000  9003.88  420.616  ?   ?   884.784   20.737 0.000000 20.73717 
1 1 1   -9  -11    9 o  256.931   7.9690  757.790   46.881   0.0000   0.0000  757.790   46.881  ?   ?   256.931   7.9690 0.000000 7.969004 
1 1 1   -9  -11   10 o  359.717   9.6612  1485.46   79.598   0.0000   0.0000  1485.46   79.598  ?   ?   359.717   9.6612 0.000000 9.661242 
1 1 1   -9  -11   11 o  746.607   24.815  6434.29  424.131   0.0000   0.0000  6434.29  424.131  ?   ?   746.607   24.815 0.000000 24.81492 
1 1 1   -9  -11   12 o  435.615   15.629  2183.61  155.824   0.0000   0.0000  2183.61  155.824  ?   ?   435.615   15.629 0.000000 15.62921 
1 1 1   -9  -11   13 o  890.958   20.442  9146.50  417.523   0.0000   0.0000  9146.50  417.523  ?   ?   890.958   20.442 0.000000 20.44205 
1 1 1   -9  -11   14 o  691.348   16.534  5500.78  262.048   0.0000   0.0000  5500.78  262.048  ?   ?   691.348   16.534 0.000000 16.53426 
1 1 1   -9  -11   15 o  591.814   20.670  4050.84  280.005   0.0000   0.0000  4050.84  280.005  ?   ?   591.814   20.670 0.000000 20.67040 
1 1 1   -9  -11   16 o  279.094   11.548  897.120   73.726   0.0000   0.0000  897.120   73.726  ?   ?   279.094   11.548 0.000000 11.54811 
1 1 1   -9  -11   17 f  471.766   12.061  2563.46  130.333   0.0000   0.0000  2563.46  130.333  ?   ?   471.766   12.061 0.000000 12.06107 
1 1 1   -9  -11   18 o  363.902   9.9103  1524.26   82.597   0.0000   0.0000  1524.26   82.597  ?   ?   363.902   9.9103 0.000000 9.910269 
1 1 1   -9  -11   19 o  303.241   9.0990  1058.62   63.181  1175.13   87.817  933.601   90.970  318.997   12.030  283.884   14.022 35.11234 18.47529 
1 1 1   -9  -11   20 o  353.872   13.860  1451.14  112.221  1451.14  112.221   0.0000   0.0000  353.872   13.860  ?   ?  0.000000 13.86024 
1 1 1   -9  -11   21 o  204.436   9.8733  482.807   46.135   0.0000   0.0000  482.807   46.135  ?   ?   204.436   9.8733 0.000000 9.873256 
1 1 1   -9  -11   22 o  100.266   8.4378  116.568   19.215   0.0000   0.0000  116.568   19.215  ?   ?   100.266   8.4378 0.000000 8.437819 
1 1 1   -9  -11   23 o  271.305   8.1459  848.684   50.606  887.763   73.111  812.738   70.119  276.672   11.553  264.694   11.584 11.97787 16.35972 
1 1 1   -9  -11   24 o  280.852   11.626  916.224   74.693   0.0000   0.0000  916.224   74.693  ?   ?   280.852   11.626 0.000000 11.62638 
1 1 1   -9  -11   25 o  148.778   8.9989  256.644   30.549   0.0000   0.0000  256.644   30.549  ?   ?   148.778   8.9989 0.000000 8.998925 
1 1 1   -9  -11   26 o  191.697   7.4159  424.359   32.528   0.0000   0.0000  424.359   32.528  ?   ?   191.697   7.4159 0.000000 7.415938 
1 1 1   -9  -11   27 f   40.716   10.317   19.981   9.6399   0.0000   0.0000   19.981   9.6399  ?   ?    40.716   10.317 0.000000 10.31694 
1 1 1   -9  -11   28 o   75.225   7.7056   66.048   13.101   0.0000   0.0000   66.048   13.101  ?   ?    75.225   7.7056 0.000000 7.705550 
1 1 1   -9  -11   29 o  127.512   7.0356  188.352   20.486   0.0000   0.0000  188.352   20.486  ?   ?   127.512   7.0356 0.000000 7.035573 
1 1 1   -9  -11   30 o  143.799   7.1745  239.770   23.576   0.0000   0.0000  239.770   23.576  ?   ?   143.799   7.1745 0.000000 7.174489 
1 1 1   -9  -11   31 o  186.599   12.483  414.269   53.090   0.0000   0.0000  414.269   53.090  ?   ?   186.599   12.483 0.000000 12.48276 
1 1 1   -9  -11   32 o  107.313   13.662  140.578   32.848   0.0000   0.0000  140.578   32.848  ?   ?   107.313   13.662 0.000000 13.66172 
1 1 1   -9  -11   33 o  108.156   7.1576  137.040   17.647   0.0000   0.0000  137.040   17.647  ?   ?   108.156   7.1576 0.000000 7.157640 
1 1 1   -9  -11   34 o   60.135   9.6260   44.023   12.823   0.0000   0.0000   44.023   12.823  ?   ?    60.135   9.6260 0.000000 9.626042 
1 1 1   -9  -11   35 o   69.559   10.729   59.893   16.559   0.0000   0.0000   59.893   16.559  ?   ?    69.559   10.729 0.000000 10.72935 
1 1 1   -9  -11   36 o   51.997   12.975   35.453   15.416   0.0000   0.0000   35.453   15.416  ?   ?    51.997   12.975 0.000000 12.97512 
1 1 1   -9  -11   37 o   54.379   11.766   38.536   14.240   0.0000   0.0000   38.536   14.240  ?   ?    54.379   11.766 0.000000 11.76559 
1 1 1   -9  -11   38 o   95.162   8.2275  110.700   17.773   0.0000   0.0000  110.700   17.773  ?   ?    95.162   8.2275 0.000000 8.227542 
1 1 1   -9  -11   39 o   15.383   7.4586 -12.4803   8.1775   0.0000   0.0000 -12.4803   8.1775  ?   ?    15.383   7.4586 0.000000 7.458624 
1 1 1   -9  -11   40 o   81.651   9.1685   84.352   16.866   0.0000   0.0000   84.352   16.866  ?   ?    81.651   9.1685 0.000000 9.168519 
1 1 1   -9  -11   41 o   48.910   11.914   33.601   13.233   0.0000   0.0000   33.601   13.233  ?   ?    48.910   11.914 0.000000 11.91427 
1 1 1   -9  -11   42 o   36.930   16.054   16.042   25.331   0.0000   0.0000   16.042   25.331  ?   ?    36.930   16.054 0.000000 16.05448 
1 1 1   -9  -10    1 o  914.240   21.227  9649.81  444.895  9399.96  627.810  9901.84  630.551  898.396   30.528  922.408   29.859 -24.01172 42.70215 
1 1 1   -9  -10    2 o  403.518   10.657  1870.81   98.492  1903.07  138.009  1837.33  140.606  406.533   14.833  399.370   15.387 7.163025 21.37234 
1 1 1   -9  -10    3 o  192.672   7.1535  426.392   31.541  433.022   43.627  419.132   45.654  193.988   9.8425  190.793   10.478 3.195160 14.37602 
1 1 1   -9  -10    4 o  703.336   16.773  5689.32  270.441   0.0000   0.0000  5689.32  270.441  ?   ?   703.336   16.773 0.000000 16.77297 
1 1 1   -9  -10    5 o  498.467   12.378  2852.57  141.441   0.0000   0.0000  2852.57  141.441  ?   ?   498.467   12.378 0.000000 12.37773 
1 1 1   -9  -10    6 o  877.916   29.132  8912.33  585.489   0.0000   0.0000  8912.33  585.489  ?   ?   877.916   29.132 0.000000 29.13189 
1 1 1   -9  -10    7 f  558.726   19.539  3593.76  249.884   0.0000   0.0000  3593.76  249.884  ?   ?   558.726   19.539 0.000000 19.53934 
1 1 1   -9  -10    8 o  561.557   13.633  3619.80  175.507   0.0000   0.0000  3619.80  175.507  ?   ?   561.557   13.633 0.000000 13.63330 
1 1 1   -9  -10    9 o  399.009   10.543  1827.75   96.357   0.0000   0.0000  1827.75   96.357  ?   ?   399.009   10.543 0.000000 10.54341 
1 1 1   -9  -10   10 o  865.444   20.357  8614.89  403.876   0.0000   0.0000  8614.89  403.876  ?   ?   865.444   20.357 0.000000 20.35683 
1 1 1   -9  -10   11 o  837.633   19.642  8070.40  377.169   0.0000   0.0000  8070.40  377.169  ?   ?   837.633   19.642 0.000000 19.64186 
1 1 1   -9  -10   12 o  481.512   16.926  2668.46  186.541   0.0000   0.0000  2668.46  186.541  ?   ?   481.512   16.926 0.000000 16.92563 
1 1 1   -9  -10   13 o  697.482   23.336  5617.40  372.610   0.0000   0.0000  5617.40  372.610  ?   ?   697.482   23.336 0.000000 23.33643 
1 1 1   -9  -10   14 o  771.410   18.076  6851.13  319.660   0.0000   0.0000  6851.13  319.660  ?   ?   771.410   18.076 0.000000 18.07605 
1 1 1   -9  -10   16 o  519.190   13.129  3102.97  156.134   0.0000   0.0000  3102.97  156.134  ?   ?   519.190   13.129 0.000000 13.12869 
1 1 1   -9  -10   17 o  242.567   7.8909  676.254   43.821   0.0000   0.0000  676.254   43.821  ?   ?   242.567   7.8909 0.000000 7.890888 
1 1 1   -9  -10   18 o  358.423   9.8207  1478.27   80.618   0.0000   0.0000  1478.27   80.618  ?   ?   358.423   9.8207 0.000000 9.820739 
1 1 1   -9  -10   19 o  191.777   7.2456  423.035   31.797   0.0000   0.0000  423.035   31.797  ?   ?   191.777   7.2456 0.000000 7.245589 
1 1 1   -9  -10   20 o  123.880   10.602  178.090   29.820   0.0000   0.0000  178.090   29.820  ?   ?   123.880   10.602 0.000000 10.60233 
1 1 1   -9  -10   21 o  265.629   12.399  817.202   75.295   0.0000   0.0000  817.202   75.295  ?   ?   265.629   12.399 0.000000 12.39906 
1 1 1   -9  -10   22 o  198.277   7.2652  452.683   32.968   0.0000   0.0000  452.683   32.968  ?   ?   198.277   7.2652 0.000000 7.265229 
1 1 1   -9  -10   23 o  254.790   8.1278  748.359   47.413   0.0000   0.0000  748.359   47.413  ?   ?   254.790   8.1278 0.000000 8.127822 
1 1 1   -9  -10   24 f  343.900   9.6151  1366.95   75.729   0.0000   0.0000  1366.95   75.729  ?   ?   343.900   9.6151 0.000000 9.615130 
1 1 1   -9  -10   25 o  120.260   8.6938  167.798   23.806   0.0000   0.0000  167.798   23.806  ?   ?   120.260   8.6938 0.000000 8.693833 
1 1 1   -9  -10   26 o  144.109   8.9379  240.922   29.382   0.0000   0.0000  240.922   29.382  ?   ?   144.109   8.9379 0.000000 8.937897 
1 1 1   -9  -10   27 o   92.381   7.0769   98.946   14.873   0.0000   0.0000   98.946   14.873  ?   ?    92.381   7.0769 0.000000 7.076887 
1 1 1   -9  -10   28 o  353.306   9.8707  1449.75   79.867   0.0000   0.0000  1449.75   79.867  ?   ?   353.306   9.8707 0.000000 9.870657 
1 1 1   -9  -10   29 o  114.972   7.1317  153.225   18.704   0.0000   0.0000  153.225   18.704  ?   ?   114.972   7.1317 0.000000 7.131721 
1 1 1   -9  -10   30 o   81.226   7.7965   77.073   14.339   0.0000   0.0000   77.073   14.339  ?   ?    81.226   7.7965 0.000000 7.796466 
1 1 1   -9  -10   31 o  153.053   7.3428  272.077   25.688   0.0000   0.0000  272.077   25.688  ?   ?   153.053   7.3428 0.000000 7.342833 
1 1 1   -9  -10   32 o  114.590   12.534  158.205   32.390   0.0000   0.0000  158.205   32.390  ?   ?   114.590   12.534 0.000000 12.53412 
1 1 1   -9  -10   33 o  109.081   12.811  145.346   31.424   0.0000   0.0000  145.346   31.424  ?   ?   109.081   12.811 0.000000 12.81054 
1 1 1   -9  -10   34 o  187.671   7.6737  413.993   32.945   0.0000   0.0000  413.993   32.945  ?   ?   187.671   7.6737 0.000000 7.673708 
1 1 1   -9  -10   35 o   80.455   7.8890   77.153   14.363   0.0000   0.0000   77.153   14.363  ?   ?    80.455   7.8890 0.000000 7.888967 
1 1 1   -9  -10   37 o  103.090   9.4626  130.474   22.114   0.0000   0.0000  130.474   22.114  ?   ?   103.090   9.4626 0.000000 9.462573 
1 1 1   -9  -10   38 f   45.229   10.904   26.699   11.172   0.0000   0.0000   26.699   11.172  ?   ?    45.229   10.904 0.000000 10.90377 
1 1 1   -9  -10   39 o   41.713   11.451   23.239   11.282   0.0000   0.0000   23.239   11.282  ?   ?    41.713   11.451 0.000000 11.45141 
1 1 1   -9  -10   40 o   33.689   11.919   14.323   11.499   0.0000   0.0000   14.323   11.499  ?   ?    33.689   11.919 0.000000 11.91907 
1 1 1   -9  -10   41 o   19.234   9.0824  -9.1456   10.492   0.0000   0.0000  -9.1456   10.492  ?   ?    19.234   9.0824 0.000000 9.082427 
1 1 1   -9  -10   42 o   48.709   12.508   34.374   14.038   0.0000   0.0000   34.374   14.038  ?   ?    48.709   12.508 0.000000 12.50759 
1 1 1   -9   -9    1 o  314.604   9.0328  1136.93   65.078  1102.13   91.205  1173.03   92.888  309.399   12.887  319.231   12.718 -9.832031 18.10601 
1 1 1   -9   -9    2 o  301.614   8.8051  1044.91   60.816  1025.56   84.995  1065.20   87.057  298.494   12.448  304.211   12.510 -5.717346 17.64828 
1 1 1   -9   -9    3 o  182.744   7.0347  383.630   29.416  387.928   40.689  378.925   42.575  183.585   9.7026  181.389   10.281 2.195923 14.13627 
1 1 1   -9   -9    4 o  592.264   14.382  4031.73  195.271  4025.22  274.682  4038.39  277.652  590.636   20.317  591.566   20.505 -0.9297485 28.86564 
1 1 1   -9   -9    5 o  382.100   10.337  1676.75   90.461   0.0000   0.0000  1676.75   90.461  ?   ?   382.100   10.337 0.000000 10.33672 
1 1 1   -9   -9    6 o  1500.69   34.265 26110.09  1178.81   0.0000   0.0000 26110.09  1178.81  ?   ?   1500.69   34.265 0.000000 34.26534 
1 1 1   -9   -9    7 o   95.653   9.4338  105.972   20.417   0.0000   0.0000  105.972   20.417  ?   ?    95.653   9.4338 0.000000 9.433798 
1 1 1   -9   -9    8 o  552.840   19.385  3517.80  245.293   0.0000   0.0000  3517.80  245.293  ?   ?   552.840   19.385 0.000000 19.38473 
1 1 1   -9   -9    9 o  519.253   12.953  3094.47  154.189   0.0000   0.0000  3094.47  154.189  ?   ?   519.253   12.953 0.000000 12.95318 
1 1 1   -9   -9   10 o  916.277   21.428  9658.52  450.094   0.0000   0.0000  9658.52  450.094  ?   ?   916.277   21.428 0.000000 21.42778 
1 1 1   -9   -9   11 o   93.811   6.3412  101.368   13.557   0.0000   0.0000  101.368   13.557  ?   ?    93.811   6.3412 0.000000 6.341219 
1 1 1   -9   -9   12 o  457.850   11.540  2407.34  121.027   0.0000   0.0000  2407.34  121.027  ?   ?   457.850   11.540 0.000000 11.54002 
1 1 1   -9   -9   13 o  435.504   15.630  2182.48  155.787   0.0000   0.0000  2182.48  155.787  ?   ?   435.504   15.630 0.000000 15.62952 
1 1 1   -9   -9   15 f  355.160   9.8485  1449.08   80.108   0.0000   0.0000  1449.08   80.108  ?   ?   355.160   9.8485 0.000000 9.848545 
1 1 1   -9   -9   16 o  485.486   12.216  2711.13  135.846   0.0000   0.0000  2711.13  135.846  ?   ?   485.486   12.216 0.000000 12.21564 
1 1 1   -9   -9   17 o  179.957   7.0882  372.232   29.184   0.0000   0.0000  372.232   29.184  ?   ?   179.957   7.0882 0.000000 7.088182 
1 1 1   -9   -9   18 o  380.979   10.338  1670.33   90.210   0.0000   0.0000  1670.33   90.210  ?   ?   380.979   10.338 0.000000 10.33844 
1 1 1   -9   -9   19 o  255.622   8.0599  751.519   47.172   0.0000   0.0000  751.519   47.172  ?   ?   255.622   8.0599 0.000000 8.059892 
1 1 1   -9   -9   20 o  138.572   6.7288  221.054   21.311   0.0000   0.0000  221.054   21.311  ?   ?   138.572   6.7288 0.000000 6.728765 
1 1 1   -9   -9   21 f  220.078   11.681  560.586   58.719   0.0000   0.0000  560.586   58.719  ?   ?   220.078   11.681 0.000000 11.68050 
1 1 1   -9   -9   22 o  139.697   10.779  226.515   34.254   0.0000   0.0000  226.515   34.254  ?   ?   139.697   10.779 0.000000 10.77932 
1 1 1   -9   -9   23 o  425.277   10.913  2091.10  106.306   0.0000   0.0000  2091.10  106.306  ?   ?   425.277   10.913 0.000000 10.91306 
1 1 1   -9   -9   24 o  209.205   7.5352  504.545   36.079   0.0000   0.0000  504.545   36.079  ?   ?   209.205   7.5352 0.000000 7.535202 
1 1 1   -9   -9   25 o   26.754   9.5617   7.0436   7.4173   0.0000   0.0000   7.0436   7.4173  ?   ?    26.754   9.5617 0.000000 9.561741 
1 1 1   -9   -9   26 o  204.352   9.9116  484.466   46.294   0.0000   0.0000  484.466   46.294  ?   ?   204.352   9.9116 0.000000 9.911603 
1 1 1   -9   -9   27 o  333.984   13.041  1304.27   99.652   0.0000   0.0000  1304.27   99.652  ?   ?   333.984   13.041 0.000000 13.04057 
1 1 1   -9   -9   28 o  216.678   12.331  549.853   60.999   0.0000   0.0000  549.853   60.999  ?   ?   216.678   12.331 0.000000 12.33126 
1 1 1   -9   -9   29 f  342.032   9.7902  1360.19   76.685   0.0000   0.0000  1360.19   76.685  ?   ?   342.032   9.7902 0.000000 9.790166 
1 1 1   -9   -9   30 o  104.299   7.1994  126.306   17.108   0.0000   0.0000  126.306   17.108  ?   ?   104.299   7.1994 0.000000 7.199437 
1 1 1   -9   -9   31 o  154.251   12.358  282.481   43.333   0.0000   0.0000  282.481   43.333  ?   ?   154.251   12.358 0.000000 12.35770 
1 1 1   -9   -9   32 o  194.888   7.6725  442.262   34.211   0.0000   0.0000  442.262   34.211  ?   ?   194.888   7.6725 0.000000 7.672481 
1 1 1   -9   -9   33 o   83.319   14.819   87.029   27.268   0.0000   0.0000   87.029   27.268  ?   ?    83.319   14.819 0.000000 14.81905 
1 1 1   -9   -9   34 o  125.466   12.649  193.159   35.884   0.0000   0.0000  193.159   35.884  ?   ?   125.466   12.649 0.000000 12.64856 
1 1 1   -9   -9   36 o  121.938   7.5299  176.535   20.946   0.0000   0.0000  176.535   20.946  ?   ?   121.938   7.5299 0.000000 7.529905 
1 1 1   -9   -9   38 o   75.913   10.687   73.136   18.084   0.0000   0.0000   73.136   18.084  ?   ?    75.913   10.687 0.000000 10.68686 
1 1 1   -9   -9   39 o   35.147   11.148   15.940   10.081   0.0000   0.0000   15.940   10.081  ?   ?    35.147   11.148 0.000000 11.14768 
1 1 1   -9   -9   40 o   52.198   11.336   36.342   13.175   0.0000   0.0000   36.342   13.175  ?   ?    52.198   11.336 0.000000 11.33560 
1 1 1   -9   -9   41 o   52.569   11.419   37.662   13.367   0.0000   0.0000   37.662   13.367  ?   ?    52.569   11.419 0.000000 11.41944 
1 1 1   -9   -9   42 o   17.613   8.5144 -13.7848   10.454   0.0000   0.0000 -13.7848   10.454  ?   ?    17.613   8.5144 0.000000 8.514370 
1 1 1   -9   -8    1 o  203.011   7.3252  473.429   34.035  465.047   47.669  482.145   48.611  200.980   10.381  204.650   10.395 -3.669601 14.69150 
1 1 1   -9   -8    2 o  308.098   8.9732  1090.38   63.310  1195.87   88.881  981.735   90.201  322.402   12.047  291.919   13.515 30.48294 18.10506 
1 1 1   -9   -8    3 o  624.599   15.061  4487.59  215.647  4462.42  303.826  4513.15  306.129  621.373   21.361  624.890   21.401 -3.516846 30.23759 
1 1 1   -9   -8    4 o  882.798   20.570  8986.33  416.295  8974.98  587.308  8997.79  590.163  879.133   29.182  880.209   29.288 -1.076172 41.34470 
1 1 1   -9   -8    5 o  355.458   9.7652  1451.05   79.498  1462.51  111.151  1439.04  113.748  356.537   13.624  353.617   14.060 2.920410 19.57793 
1 1 1   -9   -8    6 o  258.400   8.0466  766.597   47.607   0.0000   0.0000  766.597   47.607  ?   ?   258.400   8.0466 0.000000 8.046554 
1 1 1   -9   -8    7 o  1237.19   28.432 17670.80  806.384   0.0000   0.0000 17670.80  806.384  ?   ?   1237.19   28.432 0.000000 28.43189 
1 1 1   -9   -8    8 o  1647.56   53.857 31856.96  2031.41   0.0000   0.0000 31856.96  2031.41  ?   ?   1647.56   53.857 0.000000 53.85667 
1 1 1   -9   -8    9 o  301.545   12.738  1045.38   87.859   0.0000   0.0000  1045.38   87.859  ?   ?   301.545   12.738 0.000000 12.73835 
1 1 1   -9   -8   10 o   96.561   6.3242  107.365   13.922   0.0000   0.0000  107.365   13.922  ?   ?    96.561   6.3242 0.000000 6.324225 
1 1 1   -9   -8   11 o  750.187   17.882  6467.67  307.535   0.0000   0.0000  6467.67  307.535  ?   ?   750.187   17.882 0.000000 17.88238 
1 1 1   -9   -8   12 o  406.528   10.789  1897.62  100.455   0.0000   0.0000  1897.62  100.455  ?   ?   406.528   10.789 0.000000 10.78863 
1 1 1   -9   -8   14 o  903.257   29.731  9459.99  614.800   0.0000   0.0000  9459.99  614.800  ?   ?   903.257   29.731 0.000000 29.73142 
1 1 1   -9   -8   15 o  645.591   21.789  4815.13  322.009   0.0000   0.0000  4815.13  322.009  ?   ?   645.591   21.789 0.000000 21.78882 
1 1 1   -9   -8   16 o  764.904   18.158  6746.07  318.399   0.0000   0.0000  6746.07  318.399  ?   ?   764.904   18.158 0.000000 18.15791 
1 1 1   -9   -8   17 f  445.379   11.597  2282.27  118.304   0.0000   0.0000  2282.27  118.304  ?   ?   445.379   11.597 0.000000 11.59685 
1 1 1   -9   -8   18 o  278.497   8.4211  891.646   53.702   0.0000   0.0000  891.646   53.702  ?   ?   278.497   8.4211 0.000000 8.421067 
1 1 1   -9   -8   19 o   95.648   6.8623  105.574   14.947   0.0000   0.0000  105.574   14.947  ?   ?    95.648   6.8623 0.000000 6.862259 
1 1 1   -9   -8   20 o  528.846   13.100  3228.73  158.819   0.0000   0.0000  3228.73  158.819  ?   ?   528.846   13.100 0.000000 13.10008 
1 1 1   -9   -8   21 o  131.079   6.6185  197.861   19.824   0.0000   0.0000  197.861   19.824  ?   ?   131.079   6.6185 0.000000 6.618507 
1 1 1   -9   -8   22 o  137.640   10.777  219.870   33.734   0.0000   0.0000  219.870   33.734  ?   ?   137.640   10.777 0.000000 10.77716 
1 1 1   -9   -8   23 o  288.562   13.053  966.846   86.121   0.0000   0.0000  966.846   86.121  ?   ?   288.562   13.053 0.000000 13.05255 
1 1 1   -9   -8   24 o  209.043   7.4283  503.597   35.541   0.0000   0.0000  503.597   35.541  ?   ?   209.043   7.4283 0.000000 7.428285 
1 1 1   -9   -8   25 o   98.517   6.8263  112.223   15.321   0.0000   0.0000  112.223   15.321  ?   ?    98.517   6.8263 0.000000 6.826267 
1 1 1   -9   -8   26 o  262.219   8.4832  794.404   50.928   0.0000   0.0000  794.404   50.928  ?   ?   262.219   8.4832 0.000000 8.483243 
1 1 1   -9   -8   27 o  245.699   10.809  701.808   60.734   0.0000   0.0000  701.808   60.734  ?   ?   245.699   10.809 0.000000 10.80922 
1 1 1   -9   -8   28 o  230.245   7.9333  612.877   41.811   0.0000   0.0000  612.877   41.811  ?   ?   230.245   7.9333 0.000000 7.933251 
1 1 1   -9   -8   29 o  154.079   7.1262  274.568   25.103   0.0000   0.0000  274.568   25.103  ?   ?   154.079   7.1262 0.000000 7.126161 
1 1 1   -9   -8   30 o  183.452   7.4722  389.691   31.359   0.0000   0.0000  389.691   31.359  ?   ?   183.452   7.4722 0.000000 7.472195 
1 1 1   -9   -8   31 o  208.689   7.7484  505.482   37.004   0.0000   0.0000  505.482   37.004  ?   ?   208.689   7.7484 0.000000 7.748378 
1 1 1   -9   -8   32 o   45.068   9.4222   24.610   9.4208   0.0000   0.0000   24.610   9.4208  ?   ?    45.068   9.4222 0.000000 9.422170 
1 1 1   -9   -8   33 o  107.578   8.7838  136.536   21.474   0.0000   0.0000  136.536   21.474  ?   ?   107.578   8.7838 0.000000 8.783815 
1 1 1   -9   -8   34 o  118.037   13.277  171.839   35.304   0.0000   0.0000  171.839   35.304  ?   ?   118.037   13.277 0.000000 13.27695 
1 1 1   -9   -8   36 o   47.952   9.3654   28.448   9.9257   0.0000   0.0000   28.448   9.9257  ?   ?    47.952   9.3654 0.000000 9.365417 
1 1 1   -9   -8   37 o   70.421   8.6085   60.339   13.609   0.0000   0.0000   60.339   13.609  ?   ?    70.421   8.6085 0.000000 8.608484 
1 1 1   -9   -8   38 o   93.090   9.5128  107.172   20.016   0.0000   0.0000  107.172   20.016  ?   ?    93.090   9.5128 0.000000 9.512838 
1 1 1   -9   -8   39 o   44.740   11.455   26.541   11.798   0.0000   0.0000   26.541   11.798  ?   ?    44.740   11.455 0.000000 11.45502 
1 1 1   -9   -8   40 o   74.784   8.7340   69.638   14.692   0.0000   0.0000   69.638   14.692  ?   ?    74.784   8.7340 0.000000 8.734042 
1 1 1   -9   -8   41 o   19.883   9.2346  -6.5382   10.116   0.0000   0.0000  -6.5382   10.116  ?   ?    19.883   9.2346 0.000000 9.234566 
1 1 1   -9   -8   42 o   37.767   12.665   20.114   12.922   0.0000   0.0000   20.114   12.922  ?   ?    37.767   12.665 0.000000 12.66459 
1 1 1   -9   -7    1 o  294.356   8.7458  995.212   58.951  1070.49   82.960  918.435   83.785  305.035   11.886  282.400   12.977 22.63498 17.59772 
1 1 1   -9   -7    2 o  510.008   12.746  2989.32  149.025  3012.66  210.121  2965.70  211.392  511.020   17.964  506.970   18.219 4.049713 25.58566 
1 1 1   -9   -7    3 o  419.097   10.981  2018.46  105.411  2055.61  148.346  1980.57  149.814  422.424   15.344  414.570   15.792 7.854462 22.01937 
1 1 1   -9   -7    4 o   85.782   6.2839   84.846   12.271   77.528   16.931   92.945   17.812   81.677   9.2024   89.569   8.7874 -7.892662 12.72411 
1 1 1   -9   -7    5 o  526.899   13.031  3189.28  157.403  3099.57  221.323  3281.10  223.901  518.500   18.650  533.538   18.333 -15.03802 26.15223 
1 1 1   -9   -7    6 o  831.122   19.451  7950.71  370.604  8022.56  522.576  7878.02  525.665  832.727   27.412  825.065   27.832 7.661621 39.06447 
1 1 1   -9   -7    7 o  779.894   26.148  7023.53  466.838   0.0000   0.0000  7023.53  466.838  ?   ?   779.894   26.148 0.000000 26.14846 
1 1 1   -9   -7    8 o  585.414   14.127  3934.50  189.587   0.0000   0.0000  3934.50  189.587  ?   ?   585.414   14.127 0.000000 14.12683 
1 1 1   -9   -7    9 o  451.306   16.584  2342.49  171.287   0.0000   0.0000  2342.49  171.287  ?   ?   451.306   16.584 0.000000 16.58412 
1 1 1   -9   -7   10 o  856.197   28.473  8462.47  558.093   0.0000   0.0000  8462.47  558.093  ?   ?   856.197   28.473 0.000000 28.47333 
1 1 1   -9   -7   11 o  290.491   8.4335  968.598   56.102   0.0000   0.0000  968.598   56.102  ?   ?   290.491   8.4335 0.000000 8.433540 
1 1 1   -9   -7   13 o  691.199   16.581  5490.71  262.735   0.0000   0.0000  5490.71  262.735  ?   ?   691.199   16.581 0.000000 16.58119 
1 1 1   -9   -7   14 o  173.172   6.7968  344.445   26.930   0.0000   0.0000  344.445   26.930  ?   ?   173.172   6.7968 0.000000 6.796752 
1 1 1   -9   -7   15 f  229.167   10.441  604.100   54.709   0.0000   0.0000  604.100   54.709  ?   ?   229.167   10.441 0.000000 10.44129 
1 1 1   -9   -7   16 o  246.639   10.800  699.963   60.916   0.0000   0.0000  699.963   60.916  ?   ?   246.639   10.800 0.000000 10.80012 
1 1 1   -9   -7   17 o  427.566   11.142  2102.53  109.116   0.0000   0.0000  2102.53  109.116  ?   ?   427.566   11.142 0.000000 11.14185 
1 1 1   -9   -7   18 o  175.884   6.9869  355.619   28.116   0.0000   0.0000  355.619   28.116  ?   ?   175.884   6.9869 0.000000 6.986907 
1 1 1   -9   -7   19 o  444.850   11.499  2279.83  117.166   0.0000   0.0000  2279.83  117.166  ?   ?   444.850   11.499 0.000000 11.49881 
1 1 1   -9   -7   20 o  258.293   7.9552  767.362   47.048   0.0000   0.0000  767.362   47.048  ?   ?   258.293   7.9552 0.000000 7.955176 
1 1 1   -9   -7   21 o   87.410   6.6766   88.270   13.278   0.0000   0.0000   88.270   13.278  ?   ?    87.410   6.6766 0.000000 6.676600 
1 1 1   -9   -7   22 f  310.872   9.1503  1113.67   65.139   0.0000   0.0000  1113.67   65.139  ?   ?   310.872   9.1503 0.000000 9.150294 
1 1 1   -9   -7   23 o  266.499   12.602  823.869   76.773   0.0000   0.0000  823.869   76.773  ?   ?   266.499   12.602 0.000000 12.60216 
1 1 1   -9   -7   24 o  412.572   16.196  1991.15  152.888   0.0000   0.0000  1991.15  152.888  ?   ?   412.572   16.196 0.000000 16.19639 
1 1 1   -9   -7   25 o  235.060   8.0945  637.522   43.553   0.0000   0.0000  637.522   43.553  ?   ?   235.060   8.0945 0.000000 8.094541 
1 1 1   -9   -7   26 o  353.471   9.9702  1446.49   80.709   0.0000   0.0000  1446.49   80.709  ?   ?   353.471   9.9702 0.000000 9.970200 
1 1 1   -9   -7   27 o  305.057   9.1328  1076.73   63.796   0.0000   0.0000  1076.73   63.796  ?   ?   305.057   9.1328 0.000000 9.132751 
1 1 1   -9   -7   28 o  303.352   12.253  1074.54   85.035   0.0000   0.0000  1074.54   85.035  ?   ?   303.352   12.253 0.000000 12.25307 
1 1 1   -9   -7   29 o  249.258   8.2669  719.293   47.173   0.0000   0.0000  719.293   47.173  ?   ?   249.258   8.2669 0.000000 8.266932 
1 1 1   -9   -7   30 o   38.542   10.704   17.831   9.7936   0.0000   0.0000   17.831   9.7936  ?   ?    38.542   10.704 0.000000 10.70387 
1 1 1   -9   -7   31 o  173.939   7.4991  350.942   29.832   0.0000   0.0000  350.942   29.832  ?   ?   173.939   7.4991 0.000000 7.499115 
1 1 1   -9   -7   32 o  116.078   7.2351  156.842   19.157   0.0000   0.0000  156.842   19.157  ?   ?   116.078   7.2351 0.000000 7.235067 
1 1 1   -9   -7   33 o   46.158   9.5513   25.928   9.7733   0.0000   0.0000   25.928   9.7733  ?   ?    46.158   9.5513 0.000000 9.551321 
1 1 1   -9   -7   34 o  112.349   8.7865  149.513   22.450   0.0000   0.0000  149.513   22.450  ?   ?   112.349   8.7865 0.000000 8.786508 
1 1 1   -9   -7   35 o  200.294   13.316  497.350   60.796   0.0000   0.0000  497.350   60.796  ?   ?   200.294   13.316 0.000000 13.31614 
1 1 1   -9   -7   36 o   36.725   14.822   10.786   19.248   0.0000   0.0000   10.786   19.248  ?   ?    36.725   14.822 0.000000 14.82185 
1 1 1   -9   -7   37 o   72.959   7.6013   63.842   12.527   0.0000   0.0000   63.842   12.527  ?   ?    72.959   7.6013 0.000000 7.601315 
1 1 1   -9   -7   38 o   64.273   9.5032   51.401   13.581   0.0000   0.0000   51.401   13.581  ?   ?    64.273   9.5032 0.000000 9.503210 
1 1 1   -9   -7   39 o   26.113   10.317   5.7706   9.1296   0.0000   0.0000   5.7706   9.1296  ?   ?    26.113   10.317 0.000000 10.31748 
1 1 1   -9   -7   40 o   35.011   12.800   14.964   13.386   0.0000   0.0000   14.964   13.386  ?   ?    35.011   12.800 0.000000 12.79955 
1 1 1   -9   -7   41 o   92.278   10.250  110.041   21.317   0.0000   0.0000  110.041   21.317  ?   ?    92.278   10.250 0.000000 10.24969 
1 1 1   -9   -7   42 o   24.410   10.703   0.6818   11.469   0.0000   0.0000   0.6818   11.469  ?   ?    24.410   10.703 0.000000 10.70306 
1 1 1   -9   -6    1 o  113.949   6.4047  149.389   16.663  166.516   23.367  131.668   23.769  120.162   8.5382  106.650   9.8325 13.51173 13.02221 
1 1 1   -9   -6    2 o  540.836   13.380  3362.15  165.890  3471.81  234.114  3251.57  235.098  548.553   18.644  530.712   19.356 17.84125 26.87493 
1 1 1   -9   -6    3 o  518.698   12.937  3092.03  153.835  3210.28  216.953  2972.47  218.163  527.577   17.964  507.488   18.785 20.08884 25.99213 
1 1 1   -9   -6    4 o  111.412   6.4036  142.835   16.286  154.551   22.674  130.348   23.408  115.735   8.6078  106.120   9.7303 9.615089 12.99127 
1 1 1   -9   -6    5 f  544.554   13.441  3407.28  167.787  3478.86  236.277  3334.47  238.310  549.290   18.791  537.658   19.366 11.63214 26.98469 
1 1 1   -9   -6    6 o  983.007   22.775 11141.66  513.239 11336.24  724.510 10945.65  727.156  988.213   32.023  970.752   32.722 17.46088 45.78471 
1 1 1   -9   -6    7 f  321.978   9.1812  1190.20   67.698  1183.73   94.518  1197.02   97.011  320.850   12.876  322.627   13.144 -1.777313 18.40027 
1 1 1   -9   -6    8 o  130.639   6.6147  196.192   19.745   0.0000   0.0000  196.192   19.745  ?   ?   130.639   6.6147 0.000000 6.614666 
1 1 1   -9   -6    9 o  1234.32   28.349 17566.63  802.178   0.0000   0.0000 17566.63  802.178  ?   ?   1234.32   28.349 0.000000 28.34939 
1 1 1   -9   -6   10 o  853.339   28.386  8404.60  554.516   0.0000   0.0000  8404.60  554.516  ?   ?   853.339   28.386 0.000000 28.38557 
1 1 1   -9   -6   12 o   72.018   6.2919   59.924   10.284   0.0000   0.0000   59.924   10.284  ?   ?    72.018   6.2919 0.000000 6.291885 
1 1 1   -9   -6   13 o  642.007   15.149  4734.51  222.965   0.0000   0.0000  4734.51  222.965  ?   ?   642.007   15.149 0.000000 15.14946 
1 1 1   -9   -6   14 o  792.982   18.301  7233.86  332.686   0.0000   0.0000  7233.86  332.686  ?   ?   792.982   18.301 0.000000 18.30090 
1 1 1   -9   -6   15 o  340.755   9.5143  1333.52   74.249   0.0000   0.0000  1333.52   74.249  ?   ?   340.755   9.5143 0.000000 9.514301 
1 1 1   -9   -6   16 o  486.403   17.091  2727.93  190.282   0.0000   0.0000  2727.93  190.282  ?   ?   486.403   17.091 0.000000 17.09142 
1 1 1   -9   -6   18 o  548.088   13.692  3460.21  172.031   0.0000   0.0000  3460.21  172.031  ?   ?   548.088   13.692 0.000000 13.69166 
1 1 1   -9   -6   19 o  587.523   14.232  3982.46  191.687   0.0000   0.0000  3982.46  191.687  ?   ?   587.523   14.232 0.000000 14.23206 
1 1 1   -9   -6   20 o  557.805   13.751  3592.50  175.840   0.0000   0.0000  3592.50  175.840  ?   ?   557.805   13.751 0.000000 13.75108 
1 1 1   -9   -6   21 o  533.022   13.435  3285.39  164.037   0.0000   0.0000  3285.39  164.037  ?   ?   533.022   13.435 0.000000 13.43519 
1 1 1   -9   -6   22 o  223.521   7.5502  575.026   38.633   0.0000   0.0000  575.026   38.633  ?   ?   223.521   7.5502 0.000000 7.550216 
1 1 1   -9   -6   23 o  255.978   8.1751  754.828   47.911   0.0000   0.0000  754.828   47.911  ?   ?   255.978   8.1751 0.000000 8.175076 
1 1 1   -9   -6   24 o   90.941   12.286   97.477   24.959   0.0000   0.0000   97.477   24.959  ?   ?    90.941   12.286 0.000000 12.28590 
1 1 1   -9   -6   25 o  167.209   11.438  325.323   43.578   0.0000   0.0000  325.323   43.578  ?   ?   167.209   11.438 0.000000 11.43751 
1 1 1   -9   -6   26 o  337.826   9.7365  1320.42   75.325   0.0000   0.0000  1320.42   75.325  ?   ?   337.826   9.7365 0.000000 9.736470 
1 1 1   -9   -6   27 o  101.139   7.0021  118.376   16.134   0.0000   0.0000  118.376   16.134  ?   ?   101.139   7.0021 0.000000 7.002053 
1 1 1   -9   -6   28 o  179.017   7.4637  370.232   30.563   0.0000   0.0000  370.232   30.563  ?   ?   179.017   7.4637 0.000000 7.463750 
1 1 1   -9   -6   29 o  196.410   9.7821  448.621   43.906   0.0000   0.0000  448.621   43.906  ?   ?   196.410   9.7821 0.000000 9.782070 
1 1 1   -9   -6   31 o   49.703   9.1727   29.609   10.067   0.0000   0.0000   29.609   10.067  ?   ?    49.703   9.1727 0.000000 9.172723 
1 1 1   -9   -6   32 o  263.652   8.6707  810.640   52.335   0.0000   0.0000  810.640   52.335  ?   ?   263.652   8.6707 0.000000 8.670723 
1 1 1   -9   -6   34 o   87.074   7.4032   89.162   14.638   0.0000   0.0000   89.162   14.638  ?   ?    87.074   7.4032 0.000000 7.403186 
1 1 1   -9   -6   35 o  104.737   7.2494  129.128   17.299   0.0000   0.0000  129.128   17.299  ?   ?   104.737   7.2494 0.000000 7.249366 
1 1 1   -9   -6   36 o  110.113   13.376  153.273   33.072   0.0000   0.0000  153.273   33.072  ?   ?   110.113   13.376 0.000000 13.37570 
1 1 1   -9   -6   37 o   28.461   12.782  -4.5484   17.363   0.0000   0.0000  -4.5484   17.363  ?   ?    28.461   12.782 0.000000 12.78166 
1 1 1   -9   -6   38 o   37.039   9.8727   17.432   8.5348   0.0000   0.0000   17.432   8.5348  ?   ?    37.039   9.8727 0.000000 9.872719 
1 1 1   -9   -6   39 o   22.133   9.4215   1.1370   8.3803   0.0000   0.0000   1.1370   8.3803  ?   ?    22.133   9.4215 0.000000 9.421535 
1 1 1   -9   -6   40 f   20.389   9.5102  -8.1508   10.912   0.0000   0.0000  -8.1508   10.912  ?   ?    20.389   9.5102 0.000000 9.510232 
1 1 1   -9   -6   41 f   18.432   8.7419  -9.9365   9.9237   0.0000   0.0000  -9.9365   9.9237  ?   ?    18.432   8.7419 0.000000 8.741876 
1 1 1   -9   -6   42 o   67.655   10.240   60.070   15.385   0.0000   0.0000   60.070   15.385  ?   ?    67.655   10.240 0.000000 10.23979 
1 1 1   -9   -5    1 o  447.647   16.346  2308.78  167.458  2308.78  167.458   0.0000   0.0000  447.647   16.346  ?   ?  0.000000 16.34557 
1 1 1   -9   -5    2 o  861.244   20.120  8554.04  397.245  8390.00  561.344  8718.60  562.235  849.748   28.858  866.453   28.344 -16.70465 40.44963 
1 1 1   -9   -5    3 o  114.918   6.4315  151.944   16.876  153.111   23.614  150.725   24.126  115.151   9.0172  114.218   9.2943 0.9329758 12.94967 
1 1 1   -9   -5    4 o  446.079   11.524  2286.93  117.743  2382.32  165.927  2190.17  167.107  454.746   15.941  435.881   16.755 18.86533 23.12665 
1 1 1   -9   -5    5 o  113.116   6.4381  147.220   16.626  161.422   23.180  132.174   23.860  118.300   8.6062  106.862   9.8504 11.43842 13.08047 
1 1 1   -9   -5    6 o  563.228   13.826  3644.22  178.518  3715.62  251.435  3571.64  253.504  567.789   19.345  556.577   19.900 11.21216 27.75357 
1 1 1   -9   -5    7 o  217.282   7.5233  542.092   37.418  537.585   52.036  546.917   53.843  216.194   10.531  218.047   10.805 -1.853256 15.08827 
1 1 1   -9   -5    8 o  510.636   12.732  2992.72  149.039  2969.32  209.401  3016.74  212.173  507.984   18.010  512.019   18.105 -4.034973 25.53707 
1 1 1   -9   -5    9 o  583.974   20.320  3925.39  271.615   0.0000   0.0000  3925.39  271.615  ?   ?   583.974   20.320 0.000000 20.32002 
1 1 1   -9   -5   11 o  740.091   24.962  6314.45  422.911   0.0000   0.0000  6314.45  422.911  ?   ?   740.091   24.962 0.000000 24.96243 
1 1 1   -9   -5   12 o  349.543   13.994  1404.92  111.909   0.0000   0.0000  1404.92  111.909  ?   ?   349.543   13.994 0.000000 13.99406 
1 1 1   -9   -5   13 o  700.132   16.668  5632.71  267.519   0.0000   0.0000  5632.71  267.519  ?   ?   700.132   16.668 0.000000 16.66771 
1 1 1   -9   -5   14 o  471.056   12.179  2549.06  131.408   0.0000   0.0000  2549.06  131.408  ?   ?   471.056   12.179 0.000000 12.17903 
1 1 1   -9   -5   15 o  541.922   13.157  3373.51  163.450   0.0000   0.0000  3373.51  163.450  ?   ?   541.922   13.157 0.000000 13.15676 
1 1 1   -9   -5   16 o  220.557   7.5665  558.737   38.201   0.0000   0.0000  558.737   38.201  ?   ?   220.557   7.5665 0.000000 7.566531 
1 1 1   -9   -5   17 o  387.424   14.308  1729.87  126.854   0.0000   0.0000  1729.87  126.854  ?   ?   387.424   14.308 0.000000 14.30757 
1 1 1   -9   -5   18 o  844.201   28.162  8342.44  544.250   0.0000   0.0000  8342.44  544.250  ?   ?   844.201   28.162 0.000000 28.16192 
1 1 1   -9   -5   19 o  202.229   7.1342  470.093   33.022   0.0000   0.0000  470.093   33.022  ?   ?   202.229   7.1342 0.000000 7.134209 
1 1 1   -9   -5   20 o  437.413   11.422  2205.31  114.437   0.0000   0.0000  2205.31  114.437  ?   ?   437.413   11.422 0.000000 11.42217 
1 1 1   -9   -5   21 o  300.972   8.8190  1042.76   60.782   0.0000   0.0000  1042.76   60.782  ?   ?   300.972   8.8190 0.000000 8.819016 
1 1 1   -9   -5   22 o   78.872   6.7150   71.982   12.026   0.0000   0.0000   71.982   12.026  ?   ?    78.872   6.7150 0.000000 6.715019 
1 1 1   -9   -5   23 o  117.405   6.6899  158.917   17.931   0.0000   0.0000  158.917   17.931  ?   ?   117.405   6.6899 0.000000 6.689875 
1 1 1   -9   -5   24 o  242.006   8.0849  675.062   44.791   0.0000   0.0000  675.062   44.791  ?   ?   242.006   8.0849 0.000000 8.084925 
1 1 1   -9   -5   25 o  242.780   12.376  685.473   68.654   0.0000   0.0000  685.473   68.654  ?   ?   242.780   12.376 0.000000 12.37622 
1 1 1   -9   -5   26 o  159.347   11.400  295.823   41.370   0.0000   0.0000  295.823   41.370  ?   ?   159.347   11.400 0.000000 11.40039 
1 1 1   -9   -5   27 o   83.485   7.1878   80.874   13.623   0.0000   0.0000   80.874   13.623  ?   ?    83.485   7.1878 0.000000 7.187848 
1 1 1   -9   -5   28 o   86.304   7.2036   86.441   14.122   0.0000   0.0000   86.441   14.122  ?   ?    86.304   7.2036 0.000000 7.203593 
1 1 1   -9   -5   29 o   75.019   7.3566   65.550   12.489   0.0000   0.0000   65.550   12.489  ?   ?    75.019   7.3566 0.000000 7.356611 
1 1 1   -9   -5   30 o  189.465   9.7161  417.948   42.060   0.0000   0.0000  417.948   42.060  ?   ?   189.465   9.7161 0.000000 9.716080 
1 1 1   -9   -5   31 o  189.227   7.6398  415.177   33.073   0.0000   0.0000  415.177   33.073  ?   ?   189.227   7.6398 0.000000 7.639844 
1 1 1   -9   -5   32 o   87.302   14.651   93.457   28.284   0.0000   0.0000   93.457   28.284  ?   ?    87.302   14.651 0.000000 14.65093 
1 1 1   -9   -5   33 o   84.547   7.4237   83.768   14.243   0.0000   0.0000   83.768   14.243  ?   ?    84.547   7.4237 0.000000 7.423677 
1 1 1   -9   -5   34 o  197.916   7.7983  458.923   35.312   0.0000   0.0000  458.923   35.312  ?   ?   197.916   7.7983 0.000000 7.798254 
1 1 1   -9   -5   35 o   91.052   7.4793   97.845   15.474   0.0000   0.0000   97.845   15.474  ?   ?    91.052   7.4793 0.000000 7.479280 
1 1 1   -9   -5   36 o  102.969   7.4051  125.449   17.363   0.0000   0.0000  125.449   17.363  ?   ?   102.969   7.4051 0.000000 7.405074 
1 1 1   -9   -5   37 o   23.920   11.231 -13.5245   15.643   0.0000   0.0000 -13.5245   15.643  ?   ?    23.920   11.231 0.000000 11.23128 
1 1 1   -9   -5   39 o   31.595   9.8511   12.447   7.9049   0.0000   0.0000   12.447   7.9049  ?   ?    31.595   9.8511 0.000000 9.851102 
1 1 1   -9   -5   40 o   81.642   8.8747   82.565   16.343   0.0000   0.0000   82.565   16.343  ?   ?    81.642   8.8747 0.000000 8.874718 
1 1 1   -9   -5   41 o   58.817   11.833   46.616   15.401   0.0000   0.0000   46.616   15.401  ?   ?    58.817   11.833 0.000000 11.83250 
1 1 1   -9   -5   42 o   35.180   12.266   16.458   12.146   0.0000   0.0000   16.458   12.146  ?   ?    35.180   12.266 0.000000 12.26559 
1 1 1   -9   -4    1 o  437.922   16.105  2208.94  161.410  2208.94  161.410   0.0000   0.0000  437.922   16.105  ?   ?  0.000000 16.10548 
1 1 1   -9   -4    2 o  450.557   16.438  2339.18  169.497  2339.18  169.497   0.0000   0.0000  450.557   16.438  ?   ?  0.000000 16.43768 
1 1 1   -9   -4    3 o  111.294   6.4082  142.537   16.281  162.858   22.866  121.645   23.185  118.833   8.4489  102.454   9.9987 16.37949 13.09037 
1 1 1   -9   -4    4 o  245.949   7.9853  694.755   44.963  731.372   63.206  657.239   63.977  252.137   10.961  238.926   11.716 13.21123 16.04429 
1 1 1   -9   -4    5 o  461.116   11.824  2443.44  124.887  2535.08  175.995  2350.49  177.245  469.142   16.389  451.612   17.151 17.53033 23.72305 
1 1 1   -9   -4    6 o  449.047   11.580  2316.44  119.107  2361.91  167.735  2270.19  169.161  452.959   16.179  444.008   16.649 8.950836 23.21537 
1 1 1   -9   -4    7 o  166.242   6.9103  317.467   26.278  325.513   36.546  308.854   37.811  168.177   9.5181  163.758   10.121 4.419357 13.89375 
1 1 1   -9   -4    8 o   72.691   6.4628   61.065   10.657   72.318   14.515   47.904   15.698   78.993   8.1317   63.689   11.158 15.30445 13.80695 
1 1 1   -9   -4    9 o  224.279   7.6497  577.473   39.273  581.015   54.552  573.662   56.585  224.802   10.615  223.341   11.087 1.461105 15.34926 
1 1 1   -9   -4   10 o  402.192   14.884  1859.51  136.993   0.0000   0.0000  1859.51  136.993  ?   ?   402.192   14.884 0.000000 14.88392 
1 1 1   -9   -4   11 f  337.960   9.5110  1311.08   73.614   0.0000   0.0000  1311.08   73.614  ?   ?   337.960   9.5110 0.000000 9.511022 
1 1 1   -9   -4   12 o  466.697   17.076  2505.64  182.389   0.0000   0.0000  2505.64  182.389  ?   ?   466.697   17.076 0.000000 17.07644 
1 1 1   -9   -4   13 o  266.521   12.110  816.931   73.796   0.0000   0.0000  816.931   73.796  ?   ?   266.521   12.110 0.000000 12.10986 
1 1 1   -9   -4   14 f  579.158   14.851  3855.93  197.014   0.0000   0.0000  3855.93  197.014  ?   ?   579.158   14.851 0.000000 14.85112 
1 1 1   -9   -4   15 o  765.017   18.545  6736.49  325.228   0.0000   0.0000  6736.49  325.228  ?   ?   765.017   18.545 0.000000 18.54465 
1 1 1   -9   -4   16 o  735.482   17.169  6228.24  289.478   0.0000   0.0000  6228.24  289.478  ?   ?   735.482   17.169 0.000000 17.16895 
1 1 1   -9   -4   17 o  976.427   22.677 11039.11  507.593   0.0000   0.0000 11039.11  507.593  ?   ?   976.427   22.677 0.000000 22.67654 
1 1 1   -9   -4   18 o  205.120   9.8450  484.536   46.159   0.0000   0.0000  484.536   46.159  ?   ?   205.120   9.8450 0.000000 9.845031 
1 1 1   -9   -4   19 o  436.514   15.697  2203.39  156.826   0.0000   0.0000  2203.39  156.826  ?   ?   436.514   15.697 0.000000 15.69744 
1 1 1   -9   -4   20 o  401.632   10.503  1857.73   96.621   0.0000   0.0000  1857.73   96.621  ?   ?   401.632   10.503 0.000000 10.50310 
1 1 1   -9   -4   21 o  377.396   10.136  1641.01   87.613   0.0000   0.0000  1641.01   87.613  ?   ?   377.396   10.136 0.000000 10.13594 
1 1 1   -9   -4   22 o  241.788   7.9473  672.928   43.991   0.0000   0.0000  672.928   43.991  ?   ?   241.788   7.9473 0.000000 7.947331 
1 1 1   -9   -4   23 o  139.551   6.6741  224.299   21.289   0.0000   0.0000  224.299   21.289  ?   ?   139.551   6.6741 0.000000 6.674060 
1 1 1   -9   -4   24 o  288.682   8.5617  960.772   56.597   0.0000   0.0000  960.772   56.597  ?   ?   288.682   8.5617 0.000000 8.561662 
1 1 1   -9   -4   25 o  389.823   10.309  1757.31   92.041   0.0000   0.0000  1757.31   92.041  ?   ?   389.823   10.309 0.000000 10.30856 
1 1 1   -9   -4   26 o  346.961   14.824  1408.40  117.637   0.0000   0.0000  1408.40  117.637  ?   ?   346.961   14.824 0.000000 14.82401 
1 1 1   -9   -4   27 o  178.933   11.911  373.499   48.580   0.0000   0.0000  373.499   48.580  ?   ?   178.933   11.911 0.000000 11.91105 
1 1 1   -9   -4   28 o   80.666   7.2706   75.600   13.301   0.0000   0.0000   75.600   13.301  ?   ?    80.666   7.2706 0.000000 7.270614 
1 1 1   -9   -4   29 o  150.024   12.129  264.202   41.358   0.0000   0.0000  264.202   41.358  ?   ?   150.024   12.129 0.000000 12.12874 
1 1 1   -9   -4   30 f   90.495   13.850   98.355   27.819   0.0000   0.0000   98.355   27.819  ?   ?    90.495   13.850 0.000000 13.84967 
1 1 1   -9   -4   32 o  117.984   8.6865  162.902   23.330   0.0000   0.0000  162.902   23.330  ?   ?   117.984   8.6865 0.000000 8.686528 
1 1 1   -9   -4   33 o   83.941   7.4952   82.595   14.272   0.0000   0.0000   82.595   14.272  ?   ?    83.941   7.4952 0.000000 7.495205 
1 1 1   -9   -4   34 o  178.544   7.6636  373.181   31.294   0.0000   0.0000  373.181   31.294  ?   ?   178.544   7.6636 0.000000 7.663614 
1 1 1   -9   -4   35 o  202.472   7.8536  482.400   36.384   0.0000   0.0000  482.400   36.384  ?   ?   202.472   7.8536 0.000000 7.853575 
1 1 1   -9   -4   36 o   68.573   7.5875   56.028   11.728   0.0000   0.0000   56.028   11.728  ?   ?    68.573   7.5875 0.000000 7.587512 
1 1 1   -9   -4   37 o   28.293   10.009   8.7635   8.1085   0.0000   0.0000   8.7635   8.1085  ?   ?    28.293   10.009 0.000000 10.00914 
1 1 1   -9   -4   38 o   34.092   14.813   3.1284   21.540   0.0000   0.0000   3.1284   21.540  ?   ?    34.092   14.813 0.000000 14.81270 
1 1 1   -9   -4   40 o   13.738   6.6348  -9.3955   6.3113   0.0000   0.0000  -9.3955   6.3113  ?   ?    13.738   6.6348 0.000000 6.634765 
1 1 1   -9   -4   41 o   42.433   12.225   24.659   12.538   0.0000   0.0000   24.659   12.538  ?   ?    42.433   12.225 0.000000 12.22503 
1 1 1   -9   -4   42 o   73.166   11.409   71.604   18.512   0.0000   0.0000   71.604   18.512  ?   ?    73.166   11.409 0.000000 11.40918 
1 1 1   -9   -3    1 o  482.124   17.343  2678.43  191.367  2678.43  191.367   0.0000   0.0000  482.124   17.343  ?   ?  0.000000 17.34275 
1 1 1   -9   -3    2 o  117.615   9.1858  159.719   24.571  159.719   24.571   0.0000   0.0000  117.615   9.1858  ?   ?  0.000000 9.185751 
1 1 1   -9   -3    3 o  302.954   12.603  1056.39   87.337  1056.39   87.337   0.0000   0.0000  302.954   12.603  ?   ?  0.000000 12.60290 
1 1 1   -9   -3    4 o  474.629   12.084  2589.37  131.371  2669.24  185.410  2508.85  186.165  481.271   16.831  466.477   17.440 14.79471 24.23679 
1 1 1   -9   -3    5 o  422.320   11.058  2049.10  106.962  2001.54  150.810  2097.24  151.727  416.878   15.809  426.776   15.534 -9.898346 22.16399 
1 1 1   -9   -3    6 o  524.069   13.065  3154.28  156.966  3309.08  221.377  2997.78  222.595  535.997   18.042  509.985   19.073 26.01291 26.25473 
1 1 1   -9   -3    7 o  710.211   16.908  5797.24  275.282  6015.46  388.545  5577.31  390.075  722.168   23.501  695.148   24.516 27.01978 33.96068 
1 1 1   -9   -3    8 o  208.617   7.4326  499.698   35.489  453.620   49.444  548.661   50.968  198.543   10.905  218.457   10.206 -19.91388 14.93570 
1 1 1   -9   -3    9 o  262.287   11.508  790.791   69.028  790.791   69.028   0.0000   0.0000  262.287   11.508  ?   ?  0.000000 11.50823 
1 1 1   -9   -3   10 o  296.611   8.8028  1009.85   59.790  1012.91   83.390  1006.61   85.771  296.863   12.280  295.910   12.673 0.9526978 17.64685 
1 1 1   -9   -3   11 o  830.490   19.628  7927.50  373.689   0.0000   0.0000  7927.50  373.689  ?   ?   830.490   19.628 0.000000 19.62805 
1 1 1   -9   -3   12 o  376.141   14.665  1626.88  126.214   0.0000   0.0000  1626.88  126.214  ?   ?   376.141   14.665 0.000000 14.66529 
1 1 1   -9   -3   13 f  371.473   14.578  1587.05  123.902   0.0000   0.0000  1587.05  123.902  ?   ?   371.473   14.578 0.000000 14.57800 
1 1 1   -9   -3   14 o  723.158   24.550  6037.72  406.394   0.0000   0.0000  6037.72  406.394  ?   ?   723.158   24.550 0.000000 24.54960 
1 1 1   -9   -3   15 o  163.481   6.7981  307.041   25.422   0.0000   0.0000  307.041   25.422  ?   ?   163.481   6.7981 0.000000 6.798136 
1 1 1   -9   -3   16 o  184.432   7.1227  390.770   30.058   0.0000   0.0000  390.770   30.058  ?   ?   184.432   7.1227 0.000000 7.122674 
1 1 1   -9   -3   17 o  542.886   13.249  3389.84  164.892   0.0000   0.0000  3389.84  164.892  ?   ?   542.886   13.249 0.000000 13.24924 
1 1 1   -9   -3   18 o  672.118   16.202  5211.61  249.645   0.0000   0.0000  5211.61  249.645  ?   ?   672.118   16.202 0.000000 16.20234 
1 1 1   -9   -3   19 o  282.397   11.583  919.344   74.824   0.0000   0.0000  919.344   74.824  ?   ?   282.397   11.583 0.000000 11.58254 
1 1 1   -9   -3   20 o  338.691   13.014  1324.87  100.857   0.0000   0.0000  1324.87  100.857  ?   ?   338.691   13.014 0.000000 13.01411 
1 1 1   -9   -3   21 o  486.409   12.421  2731.60  138.387   0.0000   0.0000  2731.60  138.387  ?   ?   486.409   12.421 0.000000 12.42087 
1 1 1   -9   -3   22 f  198.975   7.3537  455.625   33.485   0.0000   0.0000  455.625   33.485  ?   ?   198.975   7.3537 0.000000 7.353655 
1 1 1   -9   -3   23 o  241.499   7.9658  671.621   44.040   0.0000   0.0000  671.621   44.040  ?   ?   241.499   7.9658 0.000000 7.965778 
1 1 1   -9   -3   24 o  381.620   10.158  1681.87   88.787   0.0000   0.0000  1681.87   88.787  ?   ?   381.620   10.158 0.000000 10.15792 
1 1 1   -9   -3   25 o  178.938   7.1629  369.018   29.323   0.0000   0.0000  369.018   29.323  ?   ?   178.938   7.1629 0.000000 7.162915 
1 1 1   -9   -3   26 o  313.608   9.2432  1136.44   66.380   0.0000   0.0000  1136.44   66.380  ?   ?   313.608   9.2432 0.000000 9.243212 
1 1 1   -9   -3   27 o   27.087   11.942  -4.0770   14.458   0.0000   0.0000  -4.0770   14.458  ?   ?    27.087   11.942 0.000000 11.94190 
1 1 1   -9   -3   28 o  102.235   12.557  123.491   28.811   0.0000   0.0000  123.491   28.811  ?   ?   102.235   12.557 0.000000 12.55671 
1 1 1   -9   -3   29 o   67.150   7.4771   52.659   11.315   0.0000   0.0000   52.659   11.315  ?   ?    67.150   7.4771 0.000000 7.477088 
1 1 1   -9   -3   30 o   41.648   9.3553   20.899   8.7134   0.0000   0.0000   20.899   8.7134  ?   ?    41.648   9.3553 0.000000 9.355346 
1 1 1   -9   -3   32 o  145.715   9.0516  248.399   30.087   0.0000   0.0000  248.399   30.087  ?   ?   145.715   9.0516 0.000000 9.051610 
1 1 1   -9   -3   33 f  160.602   9.2931  303.329   34.069   0.0000   0.0000  303.329   34.069  ?   ?   160.602   9.2931 0.000000 9.293145 
1 1 1   -9   -3   34 o  123.433   7.1340  178.110   20.101   0.0000   0.0000  178.110   20.101  ?   ?   123.433   7.1340 0.000000 7.134016 
1 1 1   -9   -3   35 o   67.629   9.3483   55.173   14.106   0.0000   0.0000   55.173   14.106  ?   ?    67.629   9.3483 0.000000 9.348321 
1 1 1   -9   -3   36 o   88.201   7.7140   92.356   15.440   0.0000   0.0000   92.356   15.440  ?   ?    88.201   7.7140 0.000000 7.713952 
1 1 1   -9   -3   37 o   22.270   9.0243   2.9004   7.1675   0.0000   0.0000   2.9004   7.1675  ?   ?    22.270   9.0243 0.000000 9.024296 
1 1 1   -9   -3   38 o   24.998   9.1943   6.3390   6.9236   0.0000   0.0000   6.3390   6.9236  ?   ?    24.998   9.1943 0.000000 9.194315 
1 1 1   -9   -3   39 o  123.852   15.148  208.519   42.116   0.0000   0.0000  208.519   42.116  ?   ?   123.852   15.148 0.000000 15.14833 
1 1 1   -9   -3   40 o   32.026   13.910   3.4104   18.980   0.0000   0.0000   3.4104   18.980  ?   ?    32.026   13.910 0.000000 13.90994 
1 1 1   -9   -3   41 o   39.136   9.7768   19.958   8.7454   0.0000   0.0000   19.958   8.7454  ?   ?    39.136   9.7768 0.000000 9.776836 
1 1 1   -9   -3   42 o   20.457   8.6636   1.3707   7.0249   0.0000   0.0000   1.3707   7.0249  ?   ?    20.457   8.6636 0.000000 8.663560 
1 1 1   -9   -2    1 o  457.662   16.697  2412.89  174.884  2412.89  174.884   0.0000   0.0000  457.662   16.697  ?   ?  0.000000 16.69688 
1 1 1   -9   -2    2 o  442.214   16.247  2252.95  164.423  2252.95  164.423   0.0000   0.0000  442.214   16.247  ?   ?  0.000000 16.24687 
1 1 1   -9   -2    3 o  240.278   11.220  664.451   61.629  664.451   61.629   0.0000   0.0000  240.278   11.220  ?   ?  0.000000 11.21954 
1 1 1   -9   -2    4 o  350.407   13.795  1413.44  110.599  1413.44  110.599   0.0000   0.0000  350.407   13.795  ?   ?  0.000000 13.79524 
1 1 1   -9   -2    5 o  471.344   12.022  2552.98  129.801  2563.40  183.197  2542.48  183.937  471.714   16.969  469.763   17.109 1.951141 24.09655 
1 1 1   -9   -2    6 o  356.880   9.8522  1462.56   80.526  1431.84  113.473  1493.72  114.295  352.771   14.059  360.344   13.862 -7.572296 19.74385 
1 1 1   -9   -2    7 o  740.552   17.543  6303.83  297.829  6494.49  420.578  6112.04  421.813  750.274   24.486  727.658   25.325 22.61633 35.22665 
1 1 1   -9   -2    8 o  624.739   21.388  4494.66  305.867  4494.66  305.867   0.0000   0.0000  624.739   21.388  ?   ?  0.000000 21.38829 
1 1 1   -9   -2    9 o  424.904   11.159  2072.63  108.603  2207.22  152.601  1934.51  154.594  438.210   15.214  410.106   16.477 28.10376 22.42672 
1 1 1   -9   -2   10 o  659.132   22.533  5002.68  339.976   0.0000   0.0000  5002.68  339.976  ?   ?   659.132   22.533 0.000000 22.53282 
1 1 1   -9   -2   11 o  287.146   8.6861  946.460   57.112  971.867   79.571  919.463   82.022  290.792   11.962  282.781   12.685 8.011292 17.43550 
1 1 1   -9   -2   12 o  1228.87   28.457 17418.09  801.666   0.0000   0.0000 17418.09  801.666  ?   ?   1228.87   28.457 0.000000 28.45685 
1 1 1   -9   -2   13 o  668.713   22.884  5154.80  350.294   0.0000   0.0000  5154.80  350.294  ?   ?   668.713   22.884 0.000000 22.88412 
1 1 1   -9   -2   14 o  710.311   24.163  5823.96  392.886   0.0000   0.0000  5823.96  392.886  ?   ?   710.311   24.163 0.000000 24.16304 
1 1 1   -9   -2   15 o  111.016   10.250  142.646   25.791   0.0000   0.0000  142.646   25.791  ?   ?   111.016   10.250 0.000000 10.24955 
1 1 1   -9   -2   16 o  109.961   6.3836  139.146   16.023   0.0000   0.0000  139.146   16.023  ?   ?   109.961   6.3836 0.000000 6.383617 
1 1 1   -9   -2   17 o  200.998   7.4613  464.220   34.320   0.0000   0.0000  464.220   34.320  ?   ?   200.998   7.4613 0.000000 7.461276 
1 1 1   -9   -2   18 o  152.522   6.8252  267.487   23.804   0.0000   0.0000  267.487   23.804  ?   ?   152.522   6.8252 0.000000 6.825207 
1 1 1   -9   -2   19 o  145.781   8.7802  245.047   29.207   0.0000   0.0000  245.047   29.207  ?   ?   145.781   8.7802 0.000000 8.780189 
1 1 1   -9   -2   20 o  518.713   18.120  3124.44  215.133   0.0000   0.0000  3124.44  215.133  ?   ?   518.713   18.120 0.000000 18.11959 
1 1 1   -9   -2   21 o  133.322   8.5639  205.209   26.036   0.0000   0.0000  205.209   26.036  ?   ?   133.322   8.5639 0.000000 8.563853 
1 1 1   -9   -2   22 o  182.361   7.2890  382.776   30.411   0.0000   0.0000  382.776   30.411  ?   ?   182.361   7.2890 0.000000 7.289012 
1 1 1   -9   -2   23 o  178.101   7.1967  365.230   29.323   0.0000   0.0000  365.230   29.323  ?   ?   178.101   7.1967 0.000000 7.196696 
1 1 1   -9   -2   24 o  195.315   7.3298  439.413   32.761   0.0000   0.0000  439.413   32.761  ?   ?   195.315   7.3298 0.000000 7.329787 
1 1 1   -9   -2   25 o  545.265   13.328  3453.25  166.595   0.0000   0.0000  3453.25  166.595  ?   ?   545.265   13.328 0.000000 13.32769 
1 1 1   -9   -2   26 o  135.530   6.8621  211.908   21.251   0.0000   0.0000  211.908   21.251  ?   ?   135.530   6.8621 0.000000 6.862131 
1 1 1   -9   -2   27 o  298.465   9.0585  1029.67   61.908   0.0000   0.0000  1029.67   61.908  ?   ?   298.465   9.0585 0.000000 9.058452 
1 1 1   -9   -2   28 f  207.387   12.266  502.254   58.055   0.0000   0.0000  502.254   58.055  ?   ?   207.387   12.266 0.000000 12.26588 
1 1 1   -9   -2   29 o  223.816   12.636  586.802   64.572   0.0000   0.0000  586.802   64.572  ?   ?   223.816   12.636 0.000000 12.63639 
1 1 1   -9   -2   31 o  193.273   7.7896  433.108   34.443   0.0000   0.0000  433.108   34.443  ?   ?   193.273   7.7896 0.000000 7.789637 
1 1 1   -9   -2   32 o  193.837   7.6691  436.549   34.011   0.0000   0.0000  436.549   34.011  ?   ?   193.837   7.6691 0.000000 7.669052 
1 1 1   -9   -2   33 o   29.374   9.8927   9.5565   7.8840   0.0000   0.0000   9.5565   7.8840  ?   ?    29.374   9.8927 0.000000 9.892732 
1 1 1   -9   -2   34 o   24.345   9.5449   4.3199   7.7607   0.0000   0.0000   4.3199   7.7607  ?   ?    24.345   9.5449 0.000000 9.544937 
1 1 1   -9   -2   35 o   62.309   8.6780   46.626   12.060   0.0000   0.0000   46.626   12.060  ?   ?    62.309   8.6780 0.000000 8.677977 
1 1 1   -9   -2   36 o  100.099   7.4351  118.461   16.940   0.0000   0.0000  118.461   16.940  ?   ?   100.099   7.4351 0.000000 7.435124 
1 1 1   -9   -2   37 o   45.699   9.0980   25.845   9.1962   0.0000   0.0000   25.845   9.1962  ?   ?    45.699   9.0980 0.000000 9.098037 
1 1 1   -9   -2   38 o   89.858   7.7419   96.919   15.793   0.0000   0.0000   96.919   15.793  ?   ?    89.858   7.7419 0.000000 7.741887 
1 1 1   -9   -2   39 o   97.236   7.6411  113.784   16.896   0.0000   0.0000  113.784   16.896  ?   ?    97.236   7.6411 0.000000 7.641064 
1 1 1   -9   -2   40 o   34.427   14.845   5.9176   21.304   0.0000   0.0000   5.9176   21.304  ?   ?    34.427   14.845 0.000000 14.84464 
1 1 1   -9   -2   41 o   42.092   16.747   23.092   24.213   0.0000   0.0000   23.092   24.213  ?   ?    42.092   16.747 0.000000 16.74718 
1 1 1   -9   -2   42 o   30.715   10.206   11.913   8.3954   0.0000   0.0000   11.913   8.3954  ?   ?    30.715   10.206 0.000000 10.20630 
1 1 1   -9   -1    1 o  348.749   13.860  1399.95  110.589  1399.95  110.589   0.0000   0.0000  348.749   13.860  ?   ?  0.000000 13.86009 
1 1 1   -9   -1    2 f  180.473   10.137  375.053   41.771  375.053   41.771   0.0000   0.0000  180.473   10.137  ?   ?  0.000000 10.13703 
1 1 1   -9   -1    3 o  503.767   17.982  2926.49  207.332  2926.49  207.332   0.0000   0.0000  503.767   17.982  ?   ?  0.000000 17.98188 
1 1 1   -9   -1    4 o  128.837   9.3519  191.496   27.433  191.496   27.433   0.0000   0.0000  128.837   9.3519  ?   ?  0.000000 9.351892 
1 1 1   -9   -1    5 o  182.446   7.1728  382.374   29.941  402.618   42.150  361.755   42.540  187.045   9.8649  177.219   10.518 9.825760 14.42046 
1 1 1   -9   -1    6 o  234.257   7.8488  630.120   42.090  651.135   59.192  608.626   59.863  237.945   10.880  229.992   11.389 7.952927 15.75108 
1 1 1   -9   -1    7 o  467.171   16.894  2511.09  180.633  2511.09  180.633   0.0000   0.0000  467.171   16.894  ?   ?  0.000000 16.89425 
1 1 1   -9   -1    8 o  341.872   9.6063  1341.64   75.212  1304.68  105.857  1379.32  106.883  336.864   13.736  346.400   13.485 -9.536194 19.24954 
1 1 1   -9   -1    9 o  1037.96   23.936 12396.43  569.539 12517.65  804.653 12274.73  806.250  1040.51   33.778  1030.25   34.185 10.26355 48.05784 
1 1 1   -9   -1   10 o  1002.41   32.981 11613.22  756.871   0.0000   0.0000 11613.22  756.871  ?   ?   1002.41   32.981 0.000000 32.98133 
1 1 1   -9   -1   11 o  653.089   15.748  4897.50  235.774  5126.07  332.088  4665.19  334.798  667.277   21.738  636.372   22.987 30.90491 31.63814 
1 1 1   -9   -1   12 o  864.672   20.266  8597.08  401.712  8992.32  566.555  8197.48  569.672  882.611   28.037  842.330   29.547 40.28131 40.73191 
1 1 1   -9   -1   13 f  950.939   22.252 10409.73  485.095   0.0000   0.0000 10409.73  485.095  ?   ?   950.939   22.252 0.000000 22.25233 
1 1 1   -9   -1   14 f  989.349   32.748 11354.02  741.707   0.0000   0.0000 11354.02  741.707  ?   ?   989.349   32.748 0.000000 32.74784 
1 1 1   -9   -1   15 o  266.546   12.216  817.551   74.445   0.0000   0.0000  817.551   74.445  ?   ?   266.546   12.216 0.000000 12.21568 
1 1 1   -9   -1   16 o  522.957   18.793  3155.90  224.937   0.0000   0.0000  3155.90  224.937  ?   ?   522.957   18.793 0.000000 18.79329 
1 1 1   -9   -1   17 o  571.701   13.922  3760.86  182.458   0.0000   0.0000  3760.86  182.458  ?   ?   571.701   13.922 0.000000 13.92179 
1 1 1   -9   -1   18 o  232.347   7.7773  620.419   41.367   0.0000   0.0000  620.419   41.367  ?   ?   232.347   7.7773 0.000000 7.777294 
1 1 1   -9   -1   19 o  331.592   9.2844  1264.61   70.507   0.0000   0.0000  1264.61   70.507  ?   ?   331.592   9.2844 0.000000 9.284438 
1 1 1   -9   -1   20 o  190.743   9.5488  419.446   41.621   0.0000   0.0000  419.446   41.621  ?   ?   190.743   9.5488 0.000000 9.548836 
1 1 1   -9   -1   21 o  235.963   10.487  642.433   56.586   0.0000   0.0000  642.433   56.586  ?   ?   235.963   10.487 0.000000 10.48710 
1 1 1   -9   -1   22 o  298.508   11.979  1030.10   81.805   0.0000   0.0000  1030.10   81.805  ?   ?   298.508   11.979 0.000000 11.97866 
1 1 1   -9   -1   23 o  179.197   7.1262  369.700   29.216   0.0000   0.0000  369.700   29.216  ?   ?   179.197   7.1262 0.000000 7.126225 
1 1 1   -9   -1   24 o   32.888   9.1219   12.833   7.1177   0.0000   0.0000   12.833   7.1177  ?   ?    32.888   9.1219 0.000000 9.121897 
1 1 1   -9   -1   25 o   64.939   6.9801   49.065   10.228   0.0000   0.0000   49.065   10.228  ?   ?    64.939   6.9801 0.000000 6.980081 
1 1 1   -9   -1   26 o  302.816   8.9548  1058.95   62.095   0.0000   0.0000  1058.95   62.095  ?   ?   302.816   8.9548 0.000000 8.954764 
1 1 1   -9   -1   27 o  345.477   10.006  1381.58   79.162   0.0000   0.0000  1381.58   79.162  ?   ?   345.477   10.006 0.000000 10.00586 
1 1 1   -9   -1   28 o  216.027   7.8463  538.968   38.793   0.0000   0.0000  538.968   38.793  ?   ?   216.027   7.8463 0.000000 7.846292 
1 1 1   -9   -1   31 o   18.911   8.2816  -1.5471   6.8477   0.0000   0.0000  -1.5471   6.8477  ?   ?    18.911   8.2816 0.000000 8.281610 
1 1 1   -9   -1   32 o  115.140   7.1318  154.126   18.732   0.0000   0.0000  154.126   18.732  ?   ?   115.140   7.1318 0.000000 7.131778 
1 1 1   -9   -1   33 o  102.443   7.0953  122.455   16.560   0.0000   0.0000  122.455   16.560  ?   ?   102.443   7.0953 0.000000 7.095256 
1 1 1   -9   -1   34 o  146.051   9.1994  252.113   30.644   0.0000   0.0000  252.113   30.644  ?   ?   146.051   9.1994 0.000000 9.199435 
1 1 1   -9   -1   35 o  145.841   9.1945  252.844   30.584   0.0000   0.0000  252.844   30.584  ?   ?   145.841   9.1945 0.000000 9.194503 
1 1 1   -9   -1   36 o   87.959   7.6133   91.728   15.200   0.0000   0.0000   91.728   15.200  ?   ?    87.959   7.6133 0.000000 7.613251 
1 1 1   -9   -1   37 f   30.221   10.039   10.702   8.1222   0.0000   0.0000   10.702   8.1222  ?   ?    30.221   10.039 0.000000 10.03878 
1 1 1   -9   -1   38 o  100.272   7.5555  120.236   17.240   0.0000   0.0000  120.236   17.240  ?   ?   100.272   7.5555 0.000000 7.555467 
1 1 1   -9   -1   39 o   85.124   7.6943   87.327   14.853   0.0000   0.0000   87.327   14.853  ?   ?    85.124   7.6943 0.000000 7.694295 
1 1 1   -9   -1   40 o   37.364   10.260   18.006   9.0553   0.0000   0.0000   18.006   9.0553  ?   ?    37.364   10.260 0.000000 10.26004 
1 1 1   -9   -1   41 o   11.176   5.4858  -9.3819   4.8294   0.0000   0.0000  -9.3819   4.8294  ?   ?    11.176   5.4858 0.000000 5.485801 
1 1 1   -9   -1   42 o   51.633   20.068   46.034   34.063   0.0000   0.0000   46.034   34.063  ?   ?    51.633   20.068 0.000000 20.06779 
1 1 1   -9    0    1 o  221.462   7.7358  563.319   39.214  532.525   55.381  594.282   55.532  215.062   11.272  227.271   10.689 -12.20868 15.53424 
1 1 1   -9    0    2 o  153.532   9.7893  271.658   34.275  271.658   34.275   0.0000   0.0000  153.532   9.7893  ?   ?  0.000000 9.789325 
1 1 1   -9    0    3 o  585.966   20.387  3963.85  273.438  3963.85  273.438   0.0000   0.0000  585.966   20.387  ?   ?  0.000000 20.38681 
1 1 1   -9    0    4 o  761.136   25.615  6706.96  446.304  6706.96  446.304   0.0000   0.0000  761.136   25.615  ?   ?  0.000000 25.61465 
1 1 1   -9    0    5 o  247.699   11.429  705.854   64.721  705.854   64.721   0.0000   0.0000  247.699   11.429  ?   ?  0.000000 11.42856 
1 1 1   -9    0    6 o  729.305   24.585  6139.86  410.454  6139.86  410.454   0.0000   0.0000  729.305   24.585  ?   ?  0.000000 24.58542 
1 1 1   -9    0    7 o  326.065   9.3504  1220.52   69.821  1222.56   98.263  1218.45   99.227  326.091   13.172  325.531   13.325 0.5606995 18.73619 
1 1 1   -9    0    8 o  522.864   13.054  3137.38  156.473  3230.83  220.791  3043.07  221.785  529.985   18.200  514.271   18.844 15.71472 26.19787 
1 1 1   -9    0    9 o  955.677   31.511 10547.64  689.407   0.0000   0.0000 10547.64  689.407  ?   ?   955.677   31.511 0.000000 31.51080 
1 1 1   -9    0   10 o  530.805   13.213  3233.26  160.780  3260.70  226.645  3205.46  228.118  532.428   18.597  527.865   18.882 4.563538 26.50239 
1 1 1   -9    0   11 o   76.232   6.6210   67.133   11.456   89.767   15.977   43.182   16.435   88.114   7.9964   60.252   12.315 27.86213 14.68337 
1 1 1   -9    0   12 o  1088.23   25.057 13640.31  625.103 13699.07  882.547 13581.14  885.520  1087.36   35.452  1082.58   35.730 4.786255 50.33404 
1 1 1   -9    0   13 o  915.307   21.313  9641.32  447.205  9724.27  630.795  9557.49  634.105  916.955   30.049  908.933   30.475 8.021851 42.79795 
1 1 1   -9    0   14 o  556.626   13.686  3558.28  174.635   0.0000   0.0000  3558.28  174.635  ?   ?   556.626   13.686 0.000000 13.68572 
1 1 1   -9    0   15 o  583.346   20.488  3925.83  273.552   0.0000   0.0000  3925.83  273.552  ?   ?   583.346   20.488 0.000000 20.48752 
1 1 1   -9    0   16 o  324.066   13.591  1209.41  100.744   0.0000   0.0000  1209.41  100.744  ?   ?   324.066   13.591 0.000000 13.59100 
1 1 1   -9    0   17 o  271.419   12.455  848.856   77.292   0.0000   0.0000  848.856   77.292  ?   ?   271.419   12.455 0.000000 12.45534 
1 1 1   -9    0   18 o  439.062   11.560  2218.68  116.257   0.0000   0.0000  2218.68  116.257  ?   ?   439.062   11.560 0.000000 11.56040 
1 1 1   -9    0   19 f  165.875   6.8477  316.370   25.983   0.0000   0.0000  316.370   25.983  ?   ?   165.875   6.8477 0.000000 6.847692 
1 1 1   -9    0   20 o  132.555   6.6844  202.242   20.247   0.0000   0.0000  202.242   20.247  ?   ?   132.555   6.6844 0.000000 6.684442 
1 1 1   -9    0   21 o  249.109   10.791  716.153   61.479   0.0000   0.0000  716.153   61.479  ?   ?   249.109   10.791 0.000000 10.79122 
1 1 1   -9    0   22 o  347.344   13.260  1396.69  105.394   0.0000   0.0000  1396.69  105.394  ?   ?   347.344   13.260 0.000000 13.26037 
1 1 1   -9    0   23 o  198.190   9.6766  453.677   43.832   0.0000   0.0000  453.677   43.832  ?   ?   198.190   9.6766 0.000000 9.676582 
1 1 1   -9    0   24 o  166.879   7.0856  320.822   27.045   0.0000   0.0000  320.822   27.045  ?   ?   166.879   7.0856 0.000000 7.085635 
1 1 1   -9    0   25 o  192.839   7.1991  428.470   31.769   0.0000   0.0000  428.470   31.769  ?   ?   192.839   7.1991 0.000000 7.199071 
1 1 1   -9    0   26 o   77.129   6.8853   68.991   12.046   0.0000   0.0000   68.991   12.046  ?   ?    77.129   6.8853 0.000000 6.885349 
1 1 1   -9    0   27 o  174.227   7.3055  350.207   29.114   0.0000   0.0000  350.207   29.114  ?   ?   174.227   7.3055 0.000000 7.305531 
1 1 1   -9    0   28 o  119.985   11.860  168.929   32.196   0.0000   0.0000  168.929   32.196  ?   ?   119.985   11.860 0.000000 11.86025 
1 1 1   -9    0   29 o  206.774   7.6002  494.014   35.965   0.0000   0.0000  494.014   35.965  ?   ?   206.774   7.6002 0.000000 7.600152 
1 1 1   -9    0   30 o  253.188   13.262  754.238   76.707   0.0000   0.0000  754.238   76.707  ?   ?   253.188   13.262 0.000000 13.26199 
1 1 1   -9    0   31 o  206.843   12.659  505.143   59.741   0.0000   0.0000  505.143   59.741  ?   ?   206.843   12.659 0.000000 12.65949 
1 1 1   -9    0   32 f   87.709   7.1239   89.682   14.201   0.0000   0.0000   89.682   14.201  ?   ?    87.709   7.1239 0.000000 7.123897 
1 1 1   -9    0   33 o  100.519   7.1816  117.985   16.440   0.0000   0.0000  117.985   16.440  ?   ?   100.519   7.1816 0.000000 7.181589 
1 1 1   -9    0   34 o  150.684   7.5582  265.740   26.025   0.0000   0.0000  265.740   26.025  ?   ?   150.684   7.5582 0.000000 7.558161 
1 1 1   -9    0   35 o   36.452   10.890   16.209   9.7966   0.0000   0.0000   16.209   9.7966  ?   ?    36.452   10.890 0.000000 10.89033 
1 1 1   -9    0   36 o   87.263   8.7031   91.188   17.178   0.0000   0.0000   91.188   17.178  ?   ?    87.263   8.7031 0.000000 8.703089 
1 1 1   -9    0   37 o   62.594   8.8459   47.683   12.340   0.0000   0.0000   47.683   12.340  ?   ?    62.594   8.8459 0.000000 8.845911 
1 1 1   -9    0   38 o  127.177   7.6674  193.221   22.250   0.0000   0.0000  193.221   22.250  ?   ?   127.177   7.6674 0.000000 7.667427 
1 1 1   -9    0   39 f   72.800   8.2298   64.437   13.494   0.0000   0.0000   64.437   13.494  ?   ?    72.800   8.2298 0.000000 8.229850 
1 1 1   -9    0   40 o   22.636   9.1903   3.2676   7.4503   0.0000   0.0000   3.2676   7.4503  ?   ?    22.636   9.1903 0.000000 9.190309 
1 1 1   -9    0   41 o   18.945   8.3613  -1.2017   7.1052   0.0000   0.0000  -1.2017   7.1052  ?   ?    18.945   8.3613 0.000000 8.361259 
1 1 1   -9    0   42 o   45.013   9.5436   26.205   9.5420   0.0000   0.0000   26.205   9.5420  ?   ?    45.013   9.5436 0.000000 9.543588 
1 1 1   -9    1    1 o  210.527   7.5855  509.090   36.549  514.193   51.772  504.019   51.605  211.361   10.720  209.248   10.795 2.112991 15.21318 
1 1 1   -9    1    2 o  323.715   13.265  1206.21   98.229  1206.21   98.229   0.0000   0.0000  323.715   13.265  ?   ?  0.000000 13.26475 
1 1 1   -9    1    3 o  366.887   14.352  1549.66  120.474  1549.66  120.474   0.0000   0.0000  366.887   14.352  ?   ?  0.000000 14.35157 
1 1 1   -9    1    4 o   74.350   9.3376   64.427   15.565   64.427   15.565   0.0000   0.0000   74.350   9.3376  ?   ?  0.000000 9.337605 
1 1 1   -9    1    5 o  562.881   19.681  3651.43  253.563  3651.43  253.563   0.0000   0.0000  562.881   19.681  ?   ?  0.000000 19.68060 
1 1 1   -9    1    6 o  713.833   24.129  5878.16  394.286  5878.16  394.286   0.0000   0.0000  713.833   24.129  ?   ?  0.000000 24.12904 
1 1 1   -9    1    7 o  270.549   8.4617  840.273   52.416  875.833   73.801  804.075   74.459  276.034   11.689  264.420   12.317 11.61407 16.98104 
1 1 1   -9    1    8 o  1164.88   38.083 15721.29  1015.61   0.0000   0.0000 15721.29  1015.61  ?   ?   1164.88   38.083 0.000000 38.08310 
1 1 1   -9    1    9 o  540.028   13.410  3346.59  166.018  3381.12  234.200  3311.71  235.375  542.174   18.872  536.543   19.167 5.630737 26.89828 
1 1 1   -9    1   10 o  265.725   8.4082  810.532   51.155  875.656   71.862  743.630   72.836  276.044   11.380  254.269   12.534 21.77522 16.92971 
1 1 1   -9    1   11 o  687.394   16.425  5426.46  258.828  5354.48  365.228  5499.08  366.852  681.749   23.404  690.935   23.194 -9.185669 32.94971 
1 1 1   -9    1   12 o  576.670   14.106  3817.73  186.481  3627.81  262.558  4011.06  264.904  561.293   20.439  590.339   19.602 -29.04651 28.31926 
1 1 1   -9    1   13 o  458.443   11.796  2413.63  123.868  2317.86  173.819  2512.45  176.566  448.790   16.925  467.318   16.507 -18.52838 23.64222 
1 1 1   -9    1   14 o  756.567   14.665  6575.95  254.349  6273.09  440.205  6727.73  311.633  736.664   26.108  764.839   17.774 -28.17535 31.58366 
1 1 1   -9    1   15 o  826.417   19.700  7867.98  373.224   0.0000   0.0000  7867.98  373.224  ?   ?   826.417   19.700 0.000000 19.70021 
1 1 1   -9    1   16 o  561.930   19.943  3647.97  256.502   0.0000   0.0000  3647.97  256.502  ?   ?   561.930   19.943 0.000000 19.94334 
1 1 1   -9    1   17 o  198.020   11.086  452.028   50.122   0.0000   0.0000  452.028   50.122  ?   ?   198.020   11.086 0.000000 11.08567 
1 1 1   -9    1   18 o  379.484   15.055  1663.02  130.714   0.0000   0.0000  1663.02  130.714  ?   ?   379.484   15.055 0.000000 15.05537 
1 1 1   -9    1   19 o  324.658   9.2344  1212.38   68.658   0.0000   0.0000  1212.38   68.658  ?   ?   324.658   9.2344 0.000000 9.234377 
1 1 1   -9    1   20 o  246.595   8.1630  699.501   46.083   0.0000   0.0000  699.501   46.083  ?   ?   246.595   8.1630 0.000000 8.163039 
1 1 1   -9    1   21 o  378.184   10.229  1647.93   88.599   0.0000   0.0000  1647.93   88.599  ?   ?   378.184   10.229 0.000000 10.22878 
1 1 1   -9    1   22 o  250.369   10.819  723.943   61.947   0.0000   0.0000  723.943   61.947  ?   ?   250.369   10.819 0.000000 10.81853 
1 1 1   -9    1   23 o   31.601   9.0943   11.752   6.9424   0.0000   0.0000   11.752   6.9424  ?   ?    31.601   9.0943 0.000000 9.094319 
1 1 1   -9    1   24 o  177.735   9.2873  365.121   37.709   0.0000   0.0000  365.121   37.709  ?   ?   177.735   9.2873 0.000000 9.287253 
1 1 1   -9    1   25 o   84.496   6.6541   82.607   12.785   0.0000   0.0000   82.607   12.785  ?   ?    84.496   6.6541 0.000000 6.654095 
1 1 1   -9    1   26 o  325.735   9.4514  1226.09   70.502   0.0000   0.0000  1226.09   70.502  ?   ?   325.735   9.4514 0.000000 9.451421 
1 1 1   -9    1   27 o  261.055   8.4114  786.924   50.273   0.0000   0.0000  786.924   50.273  ?   ?   261.055   8.4114 0.000000 8.411395 
1 1 1   -9    1   28 o  155.403   9.0022  280.015   31.933   0.0000   0.0000  280.015   31.933  ?   ?   155.403   9.0022 0.000000 9.002238 
1 1 1   -9    1   29 o  217.512   7.9355  546.959   39.503   0.0000   0.0000  546.959   39.503  ?   ?   217.512   7.9355 0.000000 7.935501 
1 1 1   -9    1   30 o  323.964   14.763  1241.50  109.353   0.0000   0.0000  1241.50  109.353  ?   ?   323.964   14.763 0.000000 14.76305 
1 1 1   -9    1   31 o  308.172   14.557  1129.68  102.553   0.0000   0.0000  1129.68  102.553  ?   ?   308.172   14.557 0.000000 14.55750 
1 1 1   -9    1   32 o  105.132   12.662  132.688   29.903   0.0000   0.0000  132.688   29.903  ?   ?   105.132   12.662 0.000000 12.66213 
1 1 1   -9    1   33 o  239.270   8.4331  669.653   46.184   0.0000   0.0000  669.653   46.184  ?   ?   239.270   8.4331 0.000000 8.433103 
1 1 1   -9    1   34 o   92.264   7.7869  100.190   16.317   0.0000   0.0000  100.190   16.317  ?   ?    92.264   7.7869 0.000000 7.786939 
1 1 1   -9    1   35 o  135.720   7.5384  216.543   23.362   0.0000   0.0000  216.543   23.362  ?   ?   135.720   7.5384 0.000000 7.538428 
1 1 1   -9    1   36 o   33.231   10.454   13.289   8.8822   0.0000   0.0000   13.289   8.8822  ?   ?    33.231   10.454 0.000000 10.45417 
1 1 1   -9    1   37 o   26.535   9.8152   6.9953   7.9093   0.0000   0.0000   6.9953   7.9093  ?   ?    26.535   9.8152 0.000000 9.815180 
1 1 1   -9    1   38 o   64.842   8.4857   51.194   12.311   0.0000   0.0000   51.194   12.311  ?   ?    64.842   8.4857 0.000000 8.485720 
1 1 1   -9    1   39 o   85.705   7.9038   88.637   15.354   0.0000   0.0000   88.637   15.354  ?   ?    85.705   7.9038 0.000000 7.903806 
1 1 1   -9    1   40 o   67.422   8.4586   55.928   12.787   0.0000   0.0000   55.928   12.787  ?   ?    67.422   8.4586 0.000000 8.458615 
1 1 1   -9    1   41 f   30.774   10.209   11.760   8.4003   0.0000   0.0000   11.760   8.4003  ?   ?    30.774   10.209 0.000000 10.20875 
1 1 1   -9    1   42 o   66.001   8.7126   54.508   12.861   0.0000   0.0000   54.508   12.861  ?   ?    66.001   8.7126 0.000000 8.712644 
1 1 1   -9    2    1 o  678.795   16.280  5301.42  253.329  5528.00  358.624  5075.76  357.901  691.563   22.651  662.401   23.607 29.16217 32.71645 
1 1 1   -9    2    2 o  506.780   18.156  2961.10  210.587  2961.10  210.587   0.0000   0.0000  506.780   18.156  ?   ?  0.000000 18.15577 
1 1 1   -9    2    3 o  146.812   9.7353  248.446   32.580  248.446   32.580   0.0000   0.0000  146.812   9.7353  ?   ?  0.000000 9.735302 
1 1 1   -9    2    4 o  545.340   19.240  3427.82  240.155  3427.82  240.155   0.0000   0.0000  545.340   19.240  ?   ?  0.000000 19.24005 
1 1 1   -9    2    5 o  393.506   15.008  1781.40  135.137  1781.40  135.137   0.0000   0.0000  393.506   15.008  ?   ?  0.000000 15.00796 
1 1 1   -9    2    6 o  822.092   27.410  7803.01  515.838  7803.01  515.838   0.0000   0.0000  822.092   27.410  ?   ?  0.000000 27.40955 
1 1 1   -9    2    8 o  631.178   15.288  4573.26  221.212  4806.90  312.408  4338.31  313.278  646.319   21.113  613.831   22.300 32.48798 30.70936 
1 1 1   -9    2    9 o  664.935   15.962  5076.10  243.319  5008.90  343.462  5143.81  344.751  659.582   22.749  668.444   22.530 -8.862000 32.01749 
1 1 1   -9    2   10 o  933.458   21.717 10019.00  464.720 10437.96  656.542  9598.33  657.886  950.922   30.156  911.533   31.531 39.38879 43.62962 
1 1 1   -9    2   11 o  858.230   20.082  8467.31  395.098  8596.01  557.987  8337.90  559.521  863.044   28.241  849.867   28.760 13.17712 40.30751 
1 1 1   -9    2   12 o  781.175   18.427  7013.78  329.999  7025.63  465.684  7001.83  467.699  780.342   26.069  778.987   26.228 1.355103 36.97909 
1 1 1   -9    2   13 o  248.056   8.1650  706.492   46.368  718.282   64.652  694.006   66.536  249.926   11.314  245.617   11.852 4.307999 16.38472 
1 1 1   -9    2   14 o  204.791   7.6711  481.704   35.950  559.400   50.042  398.837   51.680  220.573   9.9219  185.986   12.188 34.58693 15.71618 
1 1 1   -9    2   15 o  369.707   10.379  1570.25   87.878   0.0000   0.0000  1570.25   87.878  ?   ?   369.707   10.379 0.000000 10.37890 
1 1 1   -9    2   16 o  572.374   14.221  3768.57  186.600   0.0000   0.0000  3768.57  186.600  ?   ?   572.374   14.221 0.000000 14.22108 
1 1 1   -9    2   17 o  566.218   20.134  3712.38  260.925   0.0000   0.0000  3712.38  260.925  ?   ?   566.218   20.134 0.000000 20.13372 
1 1 1   -9    2   18 o   57.271   11.794   39.121   14.968   0.0000   0.0000   39.121   14.968  ?   ?    57.271   11.794 0.000000 11.79356 
1 1 1   -9    2   19 o  182.207   10.979  383.393   45.646   0.0000   0.0000  383.393   45.646  ?   ?   182.207   10.979 0.000000 10.97896 
1 1 1   -9    2   20 o  517.477   13.230  3091.81  156.815   0.0000   0.0000  3091.81  156.815  ?   ?   517.477   13.230 0.000000 13.22982 
1 1 1   -9    2   21 o  162.534   6.8238  303.947   25.369   0.0000   0.0000  303.947   25.369  ?   ?   162.534   6.8238 0.000000 6.823804 
1 1 1   -9    2   22 o  319.672   9.2856  1177.32   67.975   0.0000   0.0000  1177.32   67.975  ?   ?   319.672   9.2856 0.000000 9.285552 
1 1 1   -9    2   23 o   81.671   6.5832   77.141   12.221   0.0000   0.0000   77.141   12.221  ?   ?    81.671   6.5832 0.000000 6.583235 
1 1 1   -9    2   24 o  463.653   16.610  2512.46  176.259   0.0000   0.0000  2512.46  176.259  ?   ?   463.653   16.610 0.000000 16.60972 
1 1 1   -9    2   25 o  249.383   10.816  720.366   61.686   0.0000   0.0000  720.366   61.686  ?   ?   249.383   10.816 0.000000 10.81569 
1 1 1   -9    2   26 o  170.752   7.2131  336.207   28.171   0.0000   0.0000  336.207   28.171  ?   ?   170.752   7.2131 0.000000 7.213080 
1 1 1   -9    2   28 o   83.714   7.0115   81.290   13.332   0.0000   0.0000   81.290   13.332  ?   ?    83.714   7.0115 0.000000 7.011482 
1 1 1   -9    2   29 o  248.018   13.057  720.866   73.976   0.0000   0.0000  720.866   73.976  ?   ?   248.018   13.057 0.000000 13.05683 
1 1 1   -9    2   30 o  300.046   9.2034  1045.15   63.230   0.0000   0.0000  1045.15   63.230  ?   ?   300.046   9.2034 0.000000 9.203400 
1 1 1   -9    2   31 o  191.820   7.5345  426.531   33.068   0.0000   0.0000  426.531   33.068  ?   ?   191.820   7.5345 0.000000 7.534534 
1 1 1   -9    2   32 o  202.188   13.560  489.359   62.488   0.0000   0.0000  489.359   62.488  ?   ?   202.188   13.560 0.000000 13.56010 
1 1 1   -9    2   33 o  101.495   15.175  127.724   34.225   0.0000   0.0000  127.724   34.225  ?   ?   101.495   15.175 0.000000 15.17480 
1 1 1   -9    2   34 o  245.530   14.281  740.316   80.035   0.0000   0.0000  740.316   80.035  ?   ?   245.530   14.281 0.000000 14.28090 
1 1 1   -9    2   35 o   53.034   9.2479   34.214   10.835   0.0000   0.0000   34.214   10.835  ?   ?    53.034   9.2479 0.000000 9.247850 
1 1 1   -9    2   36 o  111.641   7.4527  147.265   18.965   0.0000   0.0000  147.265   18.965  ?   ?   111.641   7.4527 0.000000 7.452706 
1 1 1   -9    2   37 o   20.381   8.5955   0.9338   6.8677   0.0000   0.0000   0.9338   6.8677  ?   ?    20.381   8.5955 0.000000 8.595453 
1 1 1   -9    2   38 o   57.647   10.119   41.596   12.885   0.0000   0.0000   41.596   12.885  ?   ?    57.647   10.119 0.000000 10.11933 
1 1 1   -9    2   39 o   33.555   9.9305   14.127   8.1763   0.0000   0.0000   14.127   8.1763  ?   ?    33.555   9.9305 0.000000 9.930504 
1 1 1   -9    2   40 f   35.682   9.9420   16.330   8.4341   0.0000   0.0000   16.330   8.4341  ?   ?    35.682   9.9420 0.000000 9.942003 
1 1 1   -9    2   41 o   68.881   8.1752   58.525   12.658   0.0000   0.0000   58.525   12.658  ?   ?    68.881   8.1752 0.000000 8.175154 
1 1 1   -9    2   42 o   40.787   10.051   21.740   9.3368   0.0000   0.0000   21.740   9.3368  ?   ?    40.787   10.051 0.000000 10.05140 
1 1 1   -9    3    1 o  215.838   7.6906  535.097   37.992  548.941   53.797  521.324   53.661  218.400   10.778  212.800   11.038 5.599960 15.42736 
1 1 1   -9    3    2 o  189.570   10.467  413.774   45.312  413.774   45.312   0.0000   0.0000  189.570   10.467  ?   ?  0.000000 10.46718 
1 1 1   -9    3    3 o  169.669   10.088  331.536   39.060  331.536   39.060   0.0000   0.0000  169.669   10.088  ?   ?  0.000000 10.08781 
1 1 1   -9    3    4 o  579.220   20.220  3866.55  268.074  3866.55  268.074   0.0000   0.0000  579.220   20.220  ?   ?  0.000000 20.21984 
1 1 1   -9    3    5 o  982.553   32.427 11179.74  729.407 11179.74  729.407   0.0000   0.0000  982.553   32.427  ?   ?  0.000000 32.42725 
1 1 1   -9    3    7 o  321.949   13.196  1191.42   97.185  1191.42   97.185   0.0000   0.0000  321.949   13.196  ?   ?  0.000000 13.19580 
1 1 1   -9    3    8 o  817.399   19.183  7676.01  359.460  7531.28  508.023  7821.11  508.683  808.224   27.459  823.730   26.974 -15.50562 38.49157 
1 1 1   -9    3    9 o  606.324   14.774  4219.72  205.348  4250.67  289.984  4188.58  290.828  607.770   20.844  603.286   21.061 4.484802 29.63170 
1 1 1   -9    3   10 o  852.032   19.918  8343.57  389.047  8134.88  549.535  8553.28  550.859  839.633   28.592  861.106   27.942 -21.47339 39.97815 
1 1 1   -9    3   11 o  863.860   20.213  8579.76  400.284  8694.43  565.427  8464.55  566.751  867.864   28.459  856.204   28.916 11.65985 40.57128 
1 1 1   -9    3   12 o  496.707   12.612  2833.52  143.491  2797.51  202.109  2870.12  203.755  493.043   17.911  499.419   17.826 -6.375885 25.26976 
1 1 1   -9    3   13 o  444.256   11.626  2266.76  118.300  2356.31  166.302  2175.03  168.320  452.547   16.055  434.675   16.924 17.87173 23.32808 
1 1 1   -9    3   14 o  309.028   9.1941  1096.68   65.062  1148.66   90.999  1042.31   93.058  316.022   12.586  300.929   13.524 15.09277 18.47442 
1 1 1   -9    3   15 o  299.993   9.0370  1033.73   62.078  1033.47   86.669  1034.00   88.959  299.653   12.645  299.697   12.979 -0.4400635E-01 18.12045 
1 1 1   -9    3   16 o  265.482   8.2057  809.661   49.880   0.0000   0.0000  809.661   49.880  ?   ?   265.482   8.2057 0.000000 8.205722 
1 1 1   -9    3   17 f   74.617   6.5814   64.378   11.143   0.0000   0.0000   64.378   11.143  ?   ?    74.617   6.5814 0.000000 6.581413 
1 1 1   -9    3   18 o  538.877   19.415  3368.24  239.456   0.0000   0.0000  3368.24  239.456  ?   ?   538.877   19.415 0.000000 19.41547 
1 1 1   -9    3   19 o  113.397   10.324  149.127   26.544   0.0000   0.0000  149.127   26.544  ?   ?   113.397   10.324 0.000000 10.32400 
1 1 1   -9    3   20 o  269.912   12.618  842.038   77.857   0.0000   0.0000  842.038   77.857  ?   ?   269.912   12.618 0.000000 12.61776 
1 1 1   -9    3   21 o  279.265   8.5132  897.624   54.438   0.0000   0.0000  897.624   54.438  ?   ?   279.265   8.5132 0.000000 8.513168 
1 1 1   -9    3   22 o  217.861   7.5047  546.242   37.425   0.0000   0.0000  546.242   37.425  ?   ?   217.861   7.5047 0.000000 7.504720 
1 1 1   -9    3   23 o  142.303   6.7855  233.269   22.072   0.0000   0.0000  233.269   22.072  ?   ?   142.303   6.7855 0.000000 6.785491 
1 1 1   -9    3   24 o  254.221   8.2769  744.974   48.172   0.0000   0.0000  744.974   48.172  ?   ?   254.221   8.2769 0.000000 8.276853 
1 1 1   -9    3   25 o  145.372   8.7439  244.484   29.005   0.0000   0.0000  244.484   29.005  ?   ?   145.372   8.7439 0.000000 8.743868 
1 1 1   -9    3   27 o  333.166   9.6781  1284.21   73.839   0.0000   0.0000  1284.21   73.839  ?   ?   333.166   9.6781 0.000000 9.678067 
1 1 1   -9    3   28 f   97.344   6.8611  109.682   15.213   0.0000   0.0000  109.682   15.213  ?   ?    97.344   6.8611 0.000000 6.861138 
1 1 1   -9    3   29 o  163.551   7.2704  309.107   27.191   0.0000   0.0000  309.107   27.191  ?   ?   163.551   7.2704 0.000000 7.270413 
1 1 1   -9    3   30 o   63.046   14.404   48.688   20.362   0.0000   0.0000   48.688   20.362  ?   ?    63.046   14.404 0.000000 14.40426 
1 1 1   -9    3   31 o   97.715   7.0812  110.985   15.755   0.0000   0.0000  110.985   15.755  ?   ?    97.715   7.0812 0.000000 7.081172 
1 1 1   -9    3   32 o  154.930   7.2039  278.953   25.516   0.0000   0.0000  278.953   25.516  ?   ?   154.930   7.2039 0.000000 7.203862 
1 1 1   -9    3   33 o  238.784   8.5622  667.797   46.793   0.0000   0.0000  667.797   46.793  ?   ?   238.784   8.5622 0.000000 8.562196 
1 1 1   -9    3   34 o   49.619   15.638   30.734   19.865   0.0000   0.0000   30.734   19.865  ?   ?    49.619   15.638 0.000000 15.63767 
1 1 1   -9    3   35 o   41.424   15.106   18.923   18.627   0.0000   0.0000   18.923   18.627  ?   ?    41.424   15.106 0.000000 15.10576 
1 1 1   -9    3   36 o   91.411   7.3507   98.884   15.274   0.0000   0.0000   98.884   15.274  ?   ?    91.411   7.3507 0.000000 7.350726 
1 1 1   -9    3   37 o   22.429   9.0468   3.0946   7.1662   0.0000   0.0000   3.0946   7.1662  ?   ?    22.429   9.0468 0.000000 9.046800 
1 1 1   -9    3   38 o   60.759   8.1415   44.818   11.055   0.0000   0.0000   44.818   11.055  ?   ?    60.759   8.1415 0.000000 8.141466 
1 1 1   -9    3   39 o   31.958   10.217   12.546   8.4537   0.0000   0.0000   12.546   8.4537  ?   ?    31.958   10.217 0.000000 10.21668 
1 1 1   -9    3   40 o   48.973   10.113   30.759   10.978   0.0000   0.0000   30.759   10.978  ?   ?    48.973   10.113 0.000000 10.11324 
1 1 1   -9    3   41 f   39.961   9.7642   20.678   8.8675   0.0000   0.0000   20.678   8.8675  ?   ?    39.961   9.7642 0.000000 9.764230 
1 1 1   -9    4    1 o  710.287   24.114  5834.07  392.076  5834.07  392.076   0.0000   0.0000  710.287   24.114  ?   ?  0.000000 24.11390 
1 1 1   -9    4    2 o  453.212   16.686  2365.44  173.068  2365.44  173.068   0.0000   0.0000  453.212   16.686  ?   ?  0.000000 16.68626 
1 1 1   -9    4    3 o  339.203   13.719  1323.63  106.458  1323.63  106.458   0.0000   0.0000  339.203   13.719  ?   ?  0.000000 13.71878 
1 1 1   -9    4    4 o  941.467   31.159 10260.56  671.568 10260.56  671.568   0.0000   0.0000  941.467   31.159  ?   ?  0.000000 31.15904 
1 1 1   -9    4    6 o  525.484   18.671  3176.54  224.559  3176.54  224.559   0.0000   0.0000  525.484   18.671  ?   ?  0.000000 18.67078 
1 1 1   -9    4    7 o  545.255   19.204  3419.82  239.675  3419.82  239.675   0.0000   0.0000  545.255   19.204  ?   ?  0.000000 19.20447 
1 1 1   -9    4    8 o  708.636   23.978  5782.96  388.967  5782.96  388.967   0.0000   0.0000  708.636   23.978  ?   ?  0.000000 23.97816 
1 1 1   -9    4    9 o  1362.36   31.097 21407.48  971.216 21099.76  1373.02 21715.64  1374.00  1347.43   44.511  1367.23   43.894 -19.80090 62.51337 
1 1 1   -9    4   10 o  842.978   19.757  8167.44  381.808  8248.63  539.472  8085.96  540.446  845.568   27.869  837.115   28.203 8.453247 39.64902 
1 1 1   -9    4   11 o  494.707   17.778  2815.65  201.288  2815.65  201.288   0.0000   0.0000  494.707   17.778  ?   ?  0.000000 17.77780 
1 1 1   -9    4   12 o  535.260   13.366  3289.14  164.011  3226.78  231.269  3352.24  232.630  529.389   19.088  539.627   18.834 -10.23853 26.81522 
1 1 1   -9    4   13 o  308.498   9.2147  1092.80   65.095  1126.28   91.493  1058.48   92.634  312.942   12.780  303.311   13.355 9.630768 18.48495 
1 1 1   -9    4   14 o  462.858   12.018  2461.77  127.413  2578.33  179.084  2342.28  181.315  473.178   16.535  450.831   17.577 22.34735 24.13227 
1 1 1   -9    4   15 o  558.984   13.917  3592.65  178.339  3736.19  250.818  3445.88  253.624  568.916   19.259  546.126   20.293 22.78992 27.97746 
1 1 1   -9    4   16 o  265.123   6.7598  806.948   41.051  973.292   71.431  724.914   50.162  290.864   10.731  251.139   8.7262 39.72487 13.83114 
1 1 1   -9    4   17 o  332.410   9.4509  1270.35   71.946   0.0000   0.0000  1270.35   71.946  ?   ?   332.410   9.4509 0.000000 9.450894 
1 1 1   -9    4   18 o  125.158   6.4719  180.252   18.506   0.0000   0.0000  180.252   18.506  ?   ?   125.158   6.4719 0.000000 6.471881 
1 1 1   -9    4   19 o   76.274   10.708   68.244   18.209   0.0000   0.0000   68.244   18.209  ?   ?    76.274   10.708 0.000000 10.70840 
1 1 1   -9    4   20 o   76.195   10.793   68.168   18.326   0.0000   0.0000   68.168   18.326  ?   ?    76.195   10.793 0.000000 10.79334 
1 1 1   -9    4   21 o   97.689   10.523  111.187   23.195   0.0000   0.0000  111.187   23.195  ?   ?    97.689   10.523 0.000000 10.52323 
1 1 1   -9    4   22 o  124.998   6.6948  180.027   19.114   0.0000   0.0000  180.027   19.114  ?   ?   124.998   6.6948 0.000000 6.694789 
1 1 1   -9    4   23 o  298.506   9.0397  1027.32   61.788   0.0000   0.0000  1027.32   61.788  ?   ?   298.506   9.0397 0.000000 9.039663 
1 1 1   -9    4   24 o  408.598   10.990  1930.81  102.847   0.0000   0.0000  1930.81  102.847  ?   ?   408.598   10.990 0.000000 10.98986 
1 1 1   -9    4   26 o  315.578   12.476  1157.82   90.081   0.0000   0.0000  1157.82   90.081  ?   ?   315.578   12.476 0.000000 12.47623 
1 1 1   -9    4   27 o  175.588   9.2670  357.169   37.170   0.0000   0.0000  357.169   37.170  ?   ?   175.588   9.2670 0.000000 9.267037 
1 1 1   -9    4   28 o  141.841   6.9844  232.346   22.641   0.0000   0.0000  232.346   22.641  ?   ?   141.841   6.9844 0.000000 6.984374 
1 1 1   -9    4   29 o  201.958   7.7285  471.584   35.715   0.0000   0.0000  471.584   35.715  ?   ?   201.958   7.7285 0.000000 7.728498 
1 1 1   -9    4   30 f   45.648   8.4071   24.877   8.4736   0.0000   0.0000   24.877   8.4736  ?   ?    45.648   8.4071 0.000000 8.407068 
1 1 1   -9    4   31 o   67.939   7.8318   54.191   11.975   0.0000   0.0000   54.191   11.975  ?   ?    67.939   7.8318 0.000000 7.831800 
1 1 1   -9    4   32 o  281.021   9.0768  923.748   58.398   0.0000   0.0000  923.748   58.398  ?   ?   281.021   9.0768 0.000000 9.076824 
1 1 1   -9    4   33 o  116.732   7.1300  159.034   18.989   0.0000   0.0000  159.034   18.989  ?   ?   116.732   7.1300 0.000000 7.129995 
1 1 1   -9    4   34 o  114.428   7.2360  153.401   18.884   0.0000   0.0000  153.401   18.884  ?   ?   114.428   7.2360 0.000000 7.235987 
1 1 1   -9    4   35 o   34.027   13.661   8.3965   16.260   0.0000   0.0000   8.3965   16.260  ?   ?    34.027   13.661 0.000000 13.66131 
1 1 1   -9    4   36 f   15.241   7.5889 -25.8771   10.511   0.0000   0.0000 -25.8771   10.511  ?   ?    15.241   7.5889 0.000000 7.588930 
1 1 1   -9    4   37 o   49.729   8.8994   30.424   9.7729   0.0000   0.0000   30.424   9.7729  ?   ?    49.729   8.8994 0.000000 8.899444 
1 1 1   -9    4   38 o   59.667   8.1856   43.259   10.902   0.0000   0.0000   43.259   10.902  ?   ?    59.667   8.1856 0.000000 8.185647 
1 1 1   -9    4   39 o   47.896   9.2802   28.735   9.8216   0.0000   0.0000   28.735   9.8216  ?   ?    47.896   9.2802 0.000000 9.280242 
1 1 1   -9    4   41 o   29.126   10.262   9.9439   8.5162   0.0000   0.0000   9.9439   8.5162  ?   ?    29.126   10.262 0.000000 10.26174 
1 1 1   -9    5    1 o  665.360   22.739  5111.26  346.326  5111.26  346.326   0.0000   0.0000  665.360   22.739  ?   ?  0.000000 22.73880 
1 1 1   -9    5    2 o  926.707   30.730  9952.58  651.924  9952.58  651.924   0.0000   0.0000  926.707   30.730  ?   ?  0.000000 30.72960 
1 1 1   -9    5    3 o  419.896   15.793  2028.41  151.749  2028.41  151.749   0.0000   0.0000  419.896   15.793  ?   ?  0.000000 15.79283 
1 1 1   -9    5    5 f  759.360   25.535  6646.60  443.884  6646.60  443.884   0.0000   0.0000  759.360   25.535  ?   ?  0.000000 25.53527 
1 1 1   -9    5    6 o  753.873   25.369  6547.99  437.811  6547.99  437.811   0.0000   0.0000  753.873   25.369  ?   ?  0.000000 25.36928 
1 1 1   -9    5    7 o  380.099   14.740  1660.69  128.196  1660.69  128.196   0.0000   0.0000  380.099   14.740  ?   ?  0.000000 14.74022 
1 1 1   -9    5    8 o  810.105   27.051  7565.17  501.670  7565.17  501.670   0.0000   0.0000  810.105   27.051  ?   ?  0.000000 27.05124 
1 1 1   -9    5    9 o  868.159   28.833  8696.46  573.041  8696.46  573.041   0.0000   0.0000  868.159   28.833  ?   ?  0.000000 28.83299 
1 1 1   -9    5   10 o  713.498   17.019  5847.48  278.366  5709.76  393.111  5986.00  394.229  703.849   24.400  720.774   23.892 -16.92511 34.14963 
1 1 1   -9    5   11 o  1137.48   26.207 14913.36  683.374 15390.46  965.831 14435.06  967.042  1151.93   36.621  1115.11   37.884 36.82458 52.69078 
1 1 1   -9    5   12 o  550.225   13.705  3476.30  172.872  3634.28  243.962  3316.98  244.997  561.818   18.969  536.572   19.952 25.24548 27.53038 
1 1 1   -9    5   13 o  466.598   12.100  2501.24  129.315  2737.47  182.356  2262.29  183.405  487.700   16.334  443.087   18.094 44.61255 24.37591 
1 1 1   -9    5   14 o  346.465   9.8798  1378.88   78.390  1401.55  110.249  1355.69  111.482  348.947   13.809  343.141   14.203 5.806671 19.80958 
1 1 1   -9    5   15 o  336.760   9.7213  1303.14   74.970  1359.93  105.076  1244.24  106.997  343.652   13.363  328.582   14.238 15.07028 19.52714 
1 1 1   -9    5   16 o  527.589   13.332  3204.85  161.120  3308.11  226.465  3099.00  229.276  534.928   18.495  517.513   19.360 17.41547 26.77465 
1 1 1   -9    5   17 o  156.231   6.9515  280.680   24.834   0.0000   0.0000  280.680   24.834  ?   ?   156.231   6.9515 0.000000 6.951479 
1 1 1   -9    5   18 f  106.821   6.4569  131.439   15.738   0.0000   0.0000  131.439   15.738  ?   ?   106.821   6.4569 0.000000 6.456852 
1 1 1   -9    5   19 o  421.318   11.055  2045.06  106.679   0.0000   0.0000  2045.06  106.679  ?   ?   421.318   11.055 0.000000 11.05464 
1 1 1   -9    5   20 o  187.968   7.2651  406.468   31.247   0.0000   0.0000  406.468   31.247  ?   ?   187.968   7.2651 0.000000 7.265105 
1 1 1   -9    5   21 o  124.776   10.557  180.647   29.916   0.0000   0.0000  180.647   29.916  ?   ?   124.776   10.557 0.000000 10.55747 
1 1 1   -9    5   22 o   28.712   10.955   6.5423   10.018   0.0000   0.0000   6.5423   10.018  ?   ?    28.712   10.955 0.000000 10.95462 
1 1 1   -9    5   23 o  123.476   6.7075  175.761   18.915   0.0000   0.0000  175.761   18.915  ?   ?   123.476   6.7075 0.000000 6.707525 
1 1 1   -9    5   24 o  151.881   10.990  267.981   38.005   0.0000   0.0000  267.981   38.005  ?   ?   151.881   10.990 0.000000 10.98962 
1 1 1   -9    5   25 o   92.686   6.4722   99.258   13.666   0.0000   0.0000   99.258   13.666  ?   ?    92.686   6.4722 0.000000 6.472228 
1 1 1   -9    5   26 o  133.564   6.7770  205.787   20.683   0.0000   0.0000  205.787   20.683  ?   ?   133.564   6.7770 0.000000 6.776997 
1 1 1   -9    5   27 o  152.374   8.8745  268.997   30.865   0.0000   0.0000  268.997   30.865  ?   ?   152.374   8.8745 0.000000 8.874496 
1 1 1   -9    5   28 o   62.603   8.7616   46.147   12.230   0.0000   0.0000   46.147   12.230  ?   ?    62.603   8.7616 0.000000 8.761636 
1 1 1   -9    5   29 o  244.348   8.0941  690.803   45.277   0.0000   0.0000  690.803   45.277  ?   ?   244.348   8.0941 0.000000 8.094119 
1 1 1   -9    5   30 o   69.900   7.7915   57.208   12.273   0.0000   0.0000   57.208   12.273  ?   ?    69.900   7.7915 0.000000 7.791480 
1 1 1   -9    5   31 o  180.112   7.6365  376.709   31.459   0.0000   0.0000  376.709   31.459  ?   ?   180.112   7.6365 0.000000 7.636527 
1 1 1   -9    5   32 f   37.729   10.016   17.309   8.8068   0.0000   0.0000   17.309   8.8068  ?   ?    37.729   10.016 0.000000 10.01606 
1 1 1   -9    5   33 o   82.845   15.195   86.194   27.794   0.0000   0.0000   86.194   27.794  ?   ?    82.845   15.195 0.000000 15.19468 
1 1 1   -9    5   34 o   31.664   9.8001   11.910   7.8393   0.0000   0.0000   11.910   7.8393  ?   ?    31.664   9.8001 0.000000 9.800071 
1 1 1   -9    5   35 o   18.301   7.7643   0.3380   5.6588   0.0000   0.0000   0.3380   5.6588  ?   ?    18.301   7.7643 0.000000 7.764277 
1 1 1   -9    5   36 o   52.264   8.6587   33.253   10.011   0.0000   0.0000   33.253   10.011  ?   ?    52.264   8.6587 0.000000 8.658722 
1 1 1   -9    5   37 o  105.840   14.897  146.796   35.146   0.0000   0.0000  146.796   35.146  ?   ?   105.840   14.897 0.000000 14.89680 
1 1 1   -9    5   38 o   37.629   14.918   13.619   19.147   0.0000   0.0000   13.619   19.147  ?   ?    37.629   14.918 0.000000 14.91808 
1 1 1   -9    5   39 o   27.705   9.6954   8.6808   7.5934   0.0000   0.0000   8.6808   7.5934  ?   ?    27.705   9.6954 0.000000 9.695420 
1 1 1   -9    5   40 o   42.127   9.8711   22.810   9.3652   0.0000   0.0000   22.810   9.3652  ?   ?    42.127   9.8711 0.000000 9.871055 
1 1 1   -9    6    1 o  509.452   18.206  2988.70  212.279  2988.70  212.279   0.0000   0.0000  509.452   18.206  ?   ?  0.000000 18.20555 
1 1 1   -9    6    2 o  708.416   24.000  5788.60  389.206  5788.60  389.206   0.0000   0.0000  708.416   24.000  ?   ?  0.000000 24.00045 
1 1 1   -9    6    4 o  848.413   28.259  8305.19  548.844  8305.19  548.844   0.0000   0.0000  848.413   28.259  ?   ?  0.000000 28.25851 
1 1 1   -9    6    5 o  990.198   32.611 11326.02  739.249 11326.02  739.249   0.0000   0.0000  990.198   32.611  ?   ?  0.000000 32.61090 
1 1 1   -9    6    6 o  666.082   22.754  5107.22  346.937  5107.22  346.937   0.0000   0.0000  666.082   22.754  ?   ?  0.000000 22.75422 
1 1 1   -9    6    7 o  515.295   18.421  3053.76  217.255  3053.76  217.255   0.0000   0.0000  515.295   18.421  ?   ?  0.000000 18.42106 
1 1 1   -9    6    8 o  208.453   10.855  499.791   51.696  499.791   51.696   0.0000   0.0000  208.453   10.855  ?   ?  0.000000 10.85548 
1 1 1   -9    6    9 o  203.309   10.761  475.492   49.976  475.492   49.976   0.0000   0.0000  203.309   10.761  ?   ?  0.000000 10.76106 
1 1 1   -9    6   10 o  785.773   18.546  7095.84  334.085  6792.67  472.091  7399.98  472.846  767.235   26.883  801.050   25.783 -33.81500 37.24798 
1 1 1   -9    6   11 o  391.892   10.680  1763.41   95.861  1825.43  135.143  1700.61  135.997  398.414   14.822  384.474   15.461 13.93912 21.41868 
1 1 1   -9    6   12 o  589.512   14.511  3991.91  196.099  4070.97  276.666  3912.09  277.991  594.368   20.335  582.560   20.849 11.80762 29.12390 
1 1 1   -9    6   13 o  158.749   7.2122  289.644   26.179  321.199   36.816  257.371   37.232  167.025   9.6562  149.337   10.952 17.68846 14.60073 
1 1 1   -9    6   14 o  359.265   10.141  1482.97   83.439  1610.11  117.542  1353.83  118.465  374.000   13.733  342.741   15.114 31.25912 20.42146 
1 1 1   -9    6   15 o  545.070   13.693  3419.86  170.963  3636.01  240.915  3200.59  242.651  561.016   18.759  525.992   20.161 35.02454 27.53807 
1 1 1   -9    6   16 o  590.872   14.577  4021.76  197.458  4029.01  278.022  4014.37  280.489  589.599   20.601  588.455   20.825 1.144165 29.29325 
1 1 1   -9    6   17 o  406.110   8.9791  1894.69   83.594  1746.58  145.183  1968.15  102.244  388.567   16.335  413.560   10.794 -24.99350 19.57901 
1 1 1   -9    6   18 o  265.145   8.3233  808.439   50.529   0.0000   0.0000  808.439   50.529  ?   ?   265.145   8.3233 0.000000 8.323307 
1 1 1   -9    6   19 o  379.186   10.091  1655.58   87.641   0.0000   0.0000  1655.58   87.641  ?   ?   379.186   10.091 0.000000 10.09123 
1 1 1   -9    6   20 o  336.811   9.5739  1306.44   73.847   0.0000   0.0000  1306.44   73.847  ?   ?   336.811   9.5739 0.000000 9.573918 
1 1 1   -9    6   21 o  204.309   7.5053  480.426   35.093   0.0000   0.0000  480.426   35.093  ?   ?   204.309   7.5053 0.000000 7.505333 
1 1 1   -9    6   22 o  357.211   14.827  1483.18  121.150   0.0000   0.0000  1483.18  121.150  ?   ?   357.211   14.827 0.000000 14.82675 
1 1 1   -9    6   23 o   99.833   10.819  116.409   24.366   0.0000   0.0000  116.409   24.366  ?   ?    99.833   10.819 0.000000 10.81922 
1 1 1   -9    6   25 o  496.621   12.842  2864.69  146.075   0.0000   0.0000  2864.69  146.075  ?   ?   496.621   12.842 0.000000 12.84153 
1 1 1   -9    6   26 o  269.366   8.5978  837.764   53.024   0.0000   0.0000  837.764   53.024  ?   ?   269.366   8.5978 0.000000 8.597799 
1 1 1   -9    6   27 o  165.647   7.2655  316.728   27.522   0.0000   0.0000  316.728   27.522  ?   ?   165.647   7.2655 0.000000 7.265453 
1 1 1   -9    6   28 o  144.974   8.8274  243.834   29.198   0.0000   0.0000  243.834   29.198  ?   ?   144.974   8.8274 0.000000 8.827370 
1 1 1   -9    6   29 o  149.047   8.9682  258.241   30.501   0.0000   0.0000  258.241   30.501  ?   ?   149.047   8.9682 0.000000 8.968159 
1 1 1   -9    6   30 o  245.571   8.3946  699.961   47.188   0.0000   0.0000  699.961   47.188  ?   ?   245.571   8.3946 0.000000 8.394567 
1 1 1   -9    6   31 o  126.142   7.1636  184.886   20.630   0.0000   0.0000  184.886   20.630  ?   ?   126.142   7.1636 0.000000 7.163626 
1 1 1   -9    6   32 f  144.591   7.2420  243.434   23.929   0.0000   0.0000  243.434   23.929  ?   ?   144.591   7.2420 0.000000 7.242038 
1 1 1   -9    6   33 o  110.292   7.0936  142.165   17.840   0.0000   0.0000  142.165   17.840  ?   ?   110.292   7.0936 0.000000 7.093611 
1 1 1   -9    6   34 o   53.740   8.3855   34.704   9.9934   0.0000   0.0000   34.704   9.9934  ?   ?    53.740   8.3855 0.000000 8.385528 
1 1 1   -9    6   35 o  105.309   7.2760  130.643   17.457   0.0000   0.0000  130.643   17.457  ?   ?   105.309   7.2760 0.000000 7.276000 
1 1 1   -9    6   36 o   72.948   7.7152   63.505   12.707   0.0000   0.0000   63.505   12.707  ?   ?    72.948   7.7152 0.000000 7.715181 
1 1 1   -9    6   37 o   26.429   9.2944   7.6244   6.9839   0.0000   0.0000   7.6244   6.9839  ?   ?    26.429   9.2944 0.000000 9.294394 
1 1 1   -9    6   38 o   54.142   17.086   41.035   23.709   0.0000   0.0000   41.035   23.709  ?   ?    54.142   17.086 0.000000 17.08629 
1 1 1   -9    6   39 o   58.497   17.431   50.187   25.124   0.0000   0.0000   50.187   25.124  ?   ?    58.497   17.431 0.000000 17.43142 
1 1 1   -9    6   40 o   48.180   9.0323   29.227   9.6098   0.0000   0.0000   29.227   9.6098  ?   ?    48.180   9.0323 0.000000 9.032301 
1 1 1   -9    7    1 o  1506.80   49.280 26587.29  1699.97 26587.29  1699.97   0.0000   0.0000  1506.80   49.280  ?   ?  0.000000 49.28004 
1 1 1   -9    7    3 o  437.636   16.213  2202.23  162.373  2202.23  162.373   0.0000   0.0000  437.636   16.213  ?   ?  0.000000 16.21260 
1 1 1   -9    7    4 o  213.504   10.912  524.244   53.229  524.244   53.229   0.0000   0.0000  213.504   10.912  ?   ?  0.000000 10.91151 
1 1 1   -9    7    5 o  1061.75   34.839 13029.52  846.832 13029.52  846.832   0.0000   0.0000  1061.75   34.839  ?   ?  0.000000 34.83873 
1 1 1   -9    7    6 o  1316.87   42.899 20119.31  1293.35 20119.31  1293.35   0.0000   0.0000  1316.87   42.899  ?   ?  0.000000 42.89945 
1 1 1   -9    7    7 o  689.508   23.468  5474.62  370.401  5474.62  370.401   0.0000   0.0000  689.508   23.468  ?   ?  0.000000 23.46754 
1 1 1   -9    7    8 o  414.745   15.703  1977.76  149.036  1977.76  149.036   0.0000   0.0000  414.745   15.703  ?   ?  0.000000 15.70347 
1 1 1   -9    7    9 f  162.393   10.189  303.695   37.740  303.695   37.740   0.0000   0.0000  162.393   10.189  ?   ?  0.000000 10.18882 
1 1 1   -9    7   10 o  995.977   32.860 11483.41  749.249 11483.41  749.249   0.0000   0.0000  995.977   32.860  ?   ?  0.000000 32.86041 
1 1 1   -9    7   11 o  144.245   7.0695  239.177   23.306  268.328   33.108  210.544   32.813  152.642   9.5088  135.036   10.687 17.60550 14.30469 
1 1 1   -9    7   12 o  1003.15   23.292 11604.62  535.648 11601.71  757.063 11607.54  757.979  999.423   33.089  999.662   33.121 -0.2387085 46.81756 
1 1 1   -9    7   13 o  342.401   9.8425  1346.72   77.177  1418.19  108.678  1274.01  109.619  351.047   13.530  332.603   14.411 18.44437 19.76686 
1 1 1   -9    7   14 o  529.740   13.391  3228.61  162.485  3391.52  229.124  3063.79  230.459  542.048   18.466  514.938   19.558 27.10974 26.89819 
1 1 1   -9    7   15 o  426.603   11.428  2093.27  111.663  2322.73  157.284  1860.09  158.554  448.787   15.310  401.208   17.279 47.57968 23.08640 
1 1 1   -9    7   16 o  353.819   10.085  1439.81   81.721  1541.98  114.724  1334.56  116.438  365.652   13.711  339.927   14.979 25.72525 20.30626 
1 1 1   -9    7   17 o  303.632   9.2417  1060.41   64.253  1146.37   89.978  970.961   91.783  315.271   12.474  289.893   13.851 25.37817 18.64018 
1 1 1   -9    7   18 o  440.025   11.487  2231.01  115.775   0.0000   0.0000  2231.01  115.775  ?   ?   440.025   11.487 0.000000 11.48707 
1 1 1   -9    7   19 o  214.079   7.8590  527.296   38.504   0.0000   0.0000  527.296   38.504  ?   ?   214.079   7.8590 0.000000 7.858962 
1 1 1   -9    7   20 o  152.607   10.635  269.564   36.974   0.0000   0.0000  269.564   36.974  ?   ?   152.607   10.635 0.000000 10.63538 
1 1 1   -9    7   21 o  440.830   11.271  2243.54  113.808   0.0000   0.0000  2243.54  113.808  ?   ?   440.830   11.271 0.000000 11.27092 
1 1 1   -9    7   22 o  383.687   10.434  1699.44   91.687   0.0000   0.0000  1699.44   91.687  ?   ?   383.687   10.434 0.000000 10.43368 
1 1 1   -9    7   24 o  215.884   11.948  541.313   58.903   0.0000   0.0000  541.313   58.903  ?   ?   215.884   11.948 0.000000 11.94849 
1 1 1   -9    7   25 o  156.705   11.252  285.677   40.152   0.0000   0.0000  285.677   40.152  ?   ?   156.705   11.252 0.000000 11.25178 
1 1 1   -9    7   26 o  110.730   6.4287  141.521   16.249   0.0000   0.0000  141.521   16.249  ?   ?   110.730   6.4287 0.000000 6.428728 
1 1 1   -9    7   28 o  266.974   8.5893  824.732   52.500   0.0000   0.0000  824.732   52.500  ?   ?   266.974   8.5893 0.000000 8.589265 
1 1 1   -9    7   29 o   17.516   7.9050  -3.5483   6.7346   0.0000   0.0000  -3.5483   6.7346  ?   ?    17.516   7.9050 0.000000 7.905046 
1 1 1   -9    7   30 o   94.182   8.6588  103.824   18.486   0.0000   0.0000  103.824   18.486  ?   ?    94.182   8.6588 0.000000 8.658796 
1 1 1   -9    7   31 o   28.312   10.035   8.2201   8.1545   0.0000   0.0000   8.2201   8.1545  ?   ?    28.312   10.035 0.000000 10.03538 
1 1 1   -9    7   32 o  135.537   7.1234  213.967   22.056   0.0000   0.0000  213.967   22.056  ?   ?   135.537   7.1234 0.000000 7.123413 
1 1 1   -9    7   33 o   92.635   7.1573  100.550   15.081   0.0000   0.0000  100.550   15.081  ?   ?    92.635   7.1573 0.000000 7.157255 
1 1 1   -9    7   34 o   60.114   7.9607   43.100   10.701   0.0000   0.0000   43.100   10.701  ?   ?    60.114   7.9607 0.000000 7.960717 
1 1 1   -9    7   35 o   31.830   9.2898   12.331   7.1976   0.0000   0.0000   12.331   7.1976  ?   ?    31.830   9.2898 0.000000 9.289755 
1 1 1   -9    7   36 o   30.764   9.3363   11.484   7.1592   0.0000   0.0000   11.484   7.1592  ?   ?    30.764   9.3363 0.000000 9.336269 
1 1 1   -9    7   37 o   55.887   8.2532   37.949   10.256   0.0000   0.0000   37.949   10.256  ?   ?    55.887   8.2532 0.000000 8.253198 
1 1 1   -9    7   38 o  101.558   7.3359  123.012   16.964   0.0000   0.0000  123.012   16.964  ?   ?   101.558   7.3359 0.000000 7.335853 
1 1 1   -9    7   39 o   50.498   8.7110   31.675   9.7199   0.0000   0.0000   31.675   9.7199  ?   ?    50.498   8.7110 0.000000 8.711010 
1 1 1   -9    8    2 o  1213.16   39.606 17060.68  1100.02 17060.68  1100.02   0.0000   0.0000  1213.16   39.606  ?   ?  0.000000 39.60629 
1 1 1   -9    8    3 o  424.572   15.867  2072.27  154.163  2072.27  154.163   0.0000   0.0000  424.572   15.867  ?   ?  0.000000 15.86703 
1 1 1   -9    8    4 o  717.538   24.257  5928.89  398.442  5928.89  398.442   0.0000   0.0000  717.538   24.257  ?   ?  0.000000 24.25747 
1 1 1   -9    8    5 o  791.600   26.517  7220.94  480.520  7220.94  480.520   0.0000   0.0000  791.600   26.517  ?   ?  0.000000 26.51672 
1 1 1   -9    8    6 o  1196.28   39.090 16577.30  1070.56 16577.30  1070.56   0.0000   0.0000  1196.28   39.090  ?   ?  0.000000 39.08965 
1 1 1   -9    8    7 o  476.223   17.357  2608.14  189.169  2608.14  189.169   0.0000   0.0000  476.223   17.357  ?   ?  0.000000 17.35673 
1 1 1   -9    8    8 o  715.524   24.274  5899.84  397.597  5899.84  397.597   0.0000   0.0000  715.524   24.274  ?   ?  0.000000 24.27444 
1 1 1   -9    8    9 o  1486.09   48.571 25813.15  1652.49 25813.15  1652.49   0.0000   0.0000  1486.09   48.571  ?   ?  0.000000 48.57114 
1 1 1   -9    8   10 o  684.047   23.361  5396.04  365.795  5396.04  365.795   0.0000   0.0000  684.047   23.361  ?   ?  0.000000 23.36098 
1 1 1   -9    8   11 o  1225.89   40.303 17537.23  1131.09 17537.23  1131.09   0.0000   0.0000  1225.89   40.303  ?   ?  0.000000 40.30281 
1 1 1   -9    8   12 o  1236.93   28.492 17717.38  807.929 17448.29  1142.44 17986.61  1142.72  1220.30   40.896  1239.41   40.272 -19.10803 57.39638 
1 1 1   -9    8   13 o  248.753   8.3381  710.833   47.481  781.713   67.072  639.629   67.225  260.648   11.252  235.609   12.491 25.03917 16.81137 
1 1 1   -9    8   14 f  197.876   7.6740  449.987   34.745  439.268   48.978  460.845   49.297  195.228   10.988  199.999   10.792 -4.770828 15.40142 
1 1 1   -9    8   15 o  274.286   8.7753  864.764   55.107  912.169   77.552  816.417   78.319  281.368   12.051  266.061   12.879 15.30719 17.63792 
1 1 1   -9    8   16 o  544.668   13.760  3420.35  171.676  3666.97  241.901  3170.08  243.681  562.574   18.783  522.524   20.382 40.04999 27.71709 
1 1 1   -9    8   17 o  553.522   13.938  3535.94  176.727  3680.71  248.743  3388.38  251.133  563.001   19.301  539.770   20.332 23.23047 28.03417 
1 1 1   -9    8   18 o  174.178   5.8432  348.569   23.299  437.069   41.236  307.067   28.238  194.747   9.2630  163.329   7.5623 31.41751 11.95788 
1 1 1   -9    8   19 f  169.230   6.9331  329.464   26.840   0.0000   0.0000  329.464   26.840  ?   ?   169.230   6.9331 0.000000 6.933082 
1 1 1   -9    8   20 o  410.858   11.120  1947.56  104.635   0.0000   0.0000  1947.56  104.635  ?   ?   410.858   11.120 0.000000 11.11952 
1 1 1   -9    8   21 o  426.616   11.454  2102.42  111.918   0.0000   0.0000  2102.42  111.918  ?   ?   426.616   11.454 0.000000 11.45399 
1 1 1   -9    8   23 o  370.069   10.134  1581.80   85.895   0.0000   0.0000  1581.80   85.895  ?   ?   370.069   10.134 0.000000 10.13429 
1 1 1   -9    8   24 o  221.533   12.026  570.120   60.844   0.0000   0.0000  570.120   60.844  ?   ?   221.533   12.026 0.000000 12.02580 
1 1 1   -9    8   25 o  211.499   11.945  520.244   57.679   0.0000   0.0000  520.244   57.679  ?   ?   211.499   11.945 0.000000 11.94477 
1 1 1   -9    8   26 o   42.907   12.594   21.783   13.197   0.0000   0.0000   21.783   13.197  ?   ?    42.907   12.594 0.000000 12.59438 
1 1 1   -9    8   27 o  164.128   7.2493  311.022   27.209   0.0000   0.0000  311.022   27.209  ?   ?   164.128   7.2493 0.000000 7.249300 
1 1 1   -9    8   28 o  210.473   10.053  515.161   48.365   0.0000   0.0000  515.161   48.365  ?   ?   210.473   10.053 0.000000 10.05300 
1 1 1   -9    8   29 o   28.567   9.5091   8.9843   7.2868   0.0000   0.0000   8.9843   7.2868  ?   ?    28.567   9.5091 0.000000 9.509064 
1 1 1   -9    8   30 o   77.838   7.1764   70.686   12.661   0.0000   0.0000   70.686   12.661  ?   ?    77.838   7.1764 0.000000 7.176375 
1 1 1   -9    8   31 o  187.463   9.6611  412.577   41.378   0.0000   0.0000  412.577   41.378  ?   ?   187.463   9.6611 0.000000 9.661120 
1 1 1   -9    8   32 o   61.729   8.9232   45.505   12.261   0.0000   0.0000   45.505   12.261  ?   ?    61.729   8.9232 0.000000 8.923161 
1 1 1   -9    8   33 o   69.505   7.4535   57.014   11.691   0.0000   0.0000   57.014   11.691  ?   ?    69.505   7.4535 0.000000 7.453493 
1 1 1   -9    8   34 o   25.306   11.322  -4.5659   13.486   0.0000   0.0000  -4.5659   13.486  ?   ?    25.306   11.322 0.000000 11.32223 
1 1 1   -9    8   35 o  136.523   7.2705  219.529   22.673   0.0000   0.0000  219.529   22.673  ?   ?   136.523   7.2705 0.000000 7.270526 
1 1 1   -9    8   36 o  113.018   7.1277  151.013   18.373   0.0000   0.0000  151.013   18.373  ?   ?   113.018   7.1277 0.000000 7.127664 
1 1 1   -9    8   37 o   81.080   7.4463   78.441   13.686   0.0000   0.0000   78.441   13.686  ?   ?    81.080   7.4463 0.000000 7.446291 
1 1 1   -9    8   38 o   22.382   8.6227   4.2831   6.2478   0.0000   0.0000   4.2831   6.2478  ?   ?    22.382   8.6227 0.000000 8.622667 
1 1 1   -9    9    1 o  549.355   13.551  3463.19  170.657  3470.90  242.089  3455.58  240.607  549.309   19.254  548.101   19.179 1.207520 27.17639 
1 1 1   -9    9    2 o  496.141   12.538  2825.97  142.485  2805.91  202.358  2845.69  200.661  493.970   17.899  497.488   17.622 -3.517609 25.11853 
1 1 1   -9    9    3 o  789.102   26.414  7174.88  477.148  7174.88  477.148   0.0000   0.0000  789.102   26.414  ?   ?  0.000000 26.41394 
1 1 1   -9    9    4 o  935.917   30.896 10108.78  661.973 10108.78  661.973   0.0000   0.0000  935.917   30.896  ?   ?  0.000000 30.89580 
1 1 1   -9    9    5 o  191.462   10.525  421.737   46.020  421.737   46.020   0.0000   0.0000  191.462   10.525  ?   ?  0.000000 10.52549 
1 1 1   -9    9    6 o  420.366   15.857  2031.70  152.537  2031.70  152.537   0.0000   0.0000  420.366   15.857  ?   ?  0.000000 15.85727 
1 1 1   -9    9    7 o  904.841   30.026  9454.66  621.972  9454.66  621.972   0.0000   0.0000  904.841   30.026  ?   ?  0.000000 30.02625 
1 1 1   -9    9    8 o  701.588   23.872  5673.42  383.393  5673.42  383.393   0.0000   0.0000  701.588   23.872  ?   ?  0.000000 23.87240 
1 1 1   -9    9    9 o  653.392   22.474  4920.85  336.122  4920.85  336.122   0.0000   0.0000  653.392   22.474  ?   ?  0.000000 22.47353 
1 1 1   -9    9   10 o  114.539   9.9503  151.657   25.868  151.657   25.868   0.0000   0.0000  114.539   9.9503  ?   ?  0.000000 9.950324 
1 1 1   -9    9   11 o  469.892   17.259  2543.22  185.600  2543.22  185.600   0.0000   0.0000  469.892   17.259  ?   ?  0.000000 17.25913 
1 1 1   -9    9   12 o  375.237   14.774  1621.56  126.840  1621.56  126.840   0.0000   0.0000  375.237   14.774  ?   ?  0.000000 14.77406 
1 1 1   -9    9   13 o  459.882   17.032  2440.11  179.249  2440.11  179.249   0.0000   0.0000  459.882   17.032  ?   ?  0.000000 17.03185 
1 1 1   -9    9   14 o  411.129   11.090  1944.00  104.425  1849.88  147.477  2038.65  147.884  400.290   16.104  420.379   15.371 -20.08960 22.26259 
1 1 1   -9    9   15 o  614.082   15.103  4347.72  212.606  4319.48  300.488  4376.02  300.852  609.888   21.526  613.915   21.410 -4.026306 30.36011 
1 1 1   -9    9   16 o  450.312   11.900  2335.76  122.735  2510.99  173.249  2159.21  173.899  465.936   16.245  431.680   17.610 34.25638 23.95799 
1 1 1   -9    9   17 o   58.798   7.7530   40.392   10.196   60.093   15.177   24.188   13.764   71.681   9.4672   45.212   12.738 26.46964 15.87125 
1 1 1   -9    9   18 o  120.368   7.1351  166.979   19.600  186.714   27.587  146.862   27.852  127.053   9.5413  112.409   10.947 14.64426 14.52139 
1 1 1   -9    9   19 o  272.090   8.4713  852.044   52.776   0.0000   0.0000  852.044   52.776  ?   ?   272.090   8.4713 0.000000 8.471328 
1 1 1   -9    9   20 o  259.906   8.2780  777.735   49.259   0.0000   0.0000  777.735   49.259  ?   ?   259.906   8.2780 0.000000 8.277954 
1 1 1   -9    9   22 o  207.591   7.6294  496.441   36.246   0.0000   0.0000  496.441   36.246  ?   ?   207.591   7.6294 0.000000 7.629391 
1 1 1   -9    9   23 o  115.715   6.5250  154.417   17.239   0.0000   0.0000  154.417   17.239  ?   ?   115.715   6.5250 0.000000 6.524989 
1 1 1   -9    9   24 o  232.204   7.8236  621.562   41.587   0.0000   0.0000  621.562   41.587  ?   ?   232.204   7.8236 0.000000 7.823647 
1 1 1   -9    9   25 f  296.495   9.2514  1015.84   62.805   0.0000   0.0000  1015.84   62.805  ?   ?   296.495   9.2514 0.000000 9.251442 
1 1 1   -9    9   26 o  148.558   11.112  257.312   37.568   0.0000   0.0000  257.312   37.568  ?   ?   148.558   11.112 0.000000 11.11167 
1 1 1   -9    9   27 o  199.867   12.179  466.788   55.536   0.0000   0.0000  466.788   55.536  ?   ?   199.867   12.179 0.000000 12.17872 
1 1 1   -9    9   28 o  109.869   12.197  142.636   30.202   0.0000   0.0000  142.636   30.202  ?   ?   109.869   12.197 0.000000 12.19663 
1 1 1   -9    9   29 o  178.842   7.5323  370.566   30.812   0.0000   0.0000  370.566   30.812  ?   ?   178.842   7.5323 0.000000 7.532287 
1 1 1   -9    9   30 o  293.544   9.1523  1005.20   61.514   0.0000   0.0000  1005.20   61.514  ?   ?   293.544   9.1523 0.000000 9.152282 
1 1 1   -9    9   31 o   80.655   6.9631   75.992   12.749   0.0000   0.0000   75.992   12.749  ?   ?    80.655   6.9631 0.000000 6.963099 
1 1 1   -9    9   32 o  103.322   8.5649  125.827   20.105   0.0000   0.0000  125.827   20.105  ?   ?   103.322   8.5649 0.000000 8.564901 
1 1 1   -9    9   33 o   57.770   9.1915   40.268   11.765   0.0000   0.0000   40.268   11.765  ?   ?    57.770   9.1915 0.000000 9.191516 
1 1 1   -9    9   34 o   48.878   9.4971   29.282   10.258   0.0000   0.0000   29.282   10.258  ?   ?    48.878   9.4971 0.000000 9.497112 
1 1 1   -9    9   35 o   49.016   8.3127   29.170   9.0072   0.0000   0.0000   29.170   9.0072  ?   ?    49.016   8.3127 0.000000 8.312678 
1 1 1   -9    9   36 o   79.231   7.1974   74.585   12.930   0.0000   0.0000   74.585   12.930  ?   ?    79.231   7.1974 0.000000 7.197368 
1 1 1   -9    9   37 o   15.601   6.7731  -0.5181   4.4957   0.0000   0.0000  -0.5181   4.4957  ?   ?    15.601   6.7731 0.000000 6.773053 
1 1 1   -9    9   38 o   52.371   8.0721   33.542   9.3802   0.0000   0.0000   33.542   9.3802  ?   ?    52.371   8.0721 0.000000 8.072133 
1 1 1   -9   10    1 o  1029.56   23.701 12190.67  559.400 12293.06  791.881 12088.67  790.343  1031.63   33.529  1022.95   33.749 8.672791 47.57244 
1 1 1   -9   10    2 o  259.880   8.2261  775.219   48.946  807.410   70.004  744.430   68.463  265.051   11.549  254.470   11.768 10.58136 16.48816 
1 1 1   -9   10    3 o  124.340   6.6482  177.766   18.881  159.297   27.182  194.987   26.247  117.409   10.200  130.096   8.8536 -12.68636 13.50664 
1 1 1   -9   10    4 o  328.376   9.4331  1237.70   70.937  1165.12  100.977  1308.42   99.676  318.329   13.870  337.438   12.909 -19.10928 18.94829 
1 1 1   -9   10    5 o  289.413   12.514  962.862   82.829  962.862   82.829   0.0000   0.0000  289.413   12.514  ?   ?  0.000000 12.51392 
1 1 1   -9   10    6 o  880.355   29.245  8947.07  589.401  8947.07  589.401   0.0000   0.0000  880.355   29.245  ?   ?  0.000000 29.24537 
1 1 1   -9   10    7 o  664.959   22.802  5094.52  347.077  5094.52  347.077   0.0000   0.0000  664.959   22.802  ?   ?  0.000000 22.80206 
1 1 1   -9   10    8 o  1343.12   43.982 21044.83  1352.40 21044.83  1352.40   0.0000   0.0000  1343.12   43.982  ?   ?  0.000000 43.98204 
1 1 1   -9   10    9 o  247.202   11.783  702.979   66.579  702.979   66.579   0.0000   0.0000  247.202   11.783  ?   ?  0.000000 11.78250 
1 1 1   -9   10   10 o   60.971   10.647   43.908   14.341   43.908   14.341   0.0000   0.0000   60.971   10.647  ?   ?  0.000000 10.64735 
1 1 1   -9   10   11 o  266.148   12.213  815.314   74.319  815.314   74.319   0.0000   0.0000  266.148   12.213  ?   ?  0.000000 12.21332 
1 1 1   -9   10   12 o  564.348   19.978  3679.92  258.053  3679.92  258.053   0.0000   0.0000  564.348   19.978  ?   ?  0.000000 19.97782 
1 1 1   -9   10   13 o  462.044   12.075  2455.96  127.786  2439.31  180.645  2472.64  180.788  459.617   17.175  462.771   17.071 -3.154053 24.21533 
1 1 1   -9   10   14 o  212.202   7.8884  517.628   38.307  526.440   54.166  508.811   54.183  213.706   11.094  210.066   11.293 3.640015 15.83093 
1 1 1   -9   10   15 o  334.373   9.7645  1286.06   74.768  1291.28  105.636  1280.82  105.840  334.465   13.807  333.091   13.891 1.374237 19.58569 
1 1 1   -9   10   16 o  308.552   9.3475  1095.34   66.042  1056.78   93.314  1134.04   93.482  302.452   13.492  313.413   13.039 -10.96048 18.76356 
1 1 1   -9   10   17 o   38.671   9.0222   17.884   7.8513   29.746   11.799   8.4586   10.518   49.898   10.640   30.675   11.324 19.22311 15.53820 
1 1 1   -9   10   18 o  631.582   15.569  4617.70  225.415  4838.95  318.059  4394.43  319.517  643.274   21.599  612.286   22.803 30.98804 31.40863 
1 1 1   -9   10   19 o  180.463   5.9758  374.319   24.688  486.782   44.084  322.934   29.799  205.445   9.3851  167.434   7.7848 38.01053 12.19355 
1 1 1   -9   10   21 o  506.684   12.945  2974.00  150.234   0.0000   0.0000  2974.00  150.234  ?   ?   506.684   12.945 0.000000 12.94460 
1 1 1   -9   10   22 o  333.074   9.5029  1280.16   72.485   0.0000   0.0000  1280.16   72.485  ?   ?   333.074   9.5029 0.000000 9.502853 
1 1 1   -9   10   23 o   31.584   7.6619   11.941   5.4901   0.0000   0.0000   11.941   5.4901  ?   ?    31.584   7.6619 0.000000 7.661872 
1 1 1   -9   10   24 o  465.354   12.410  2513.84  132.276   0.0000   0.0000  2513.84  132.276  ?   ?   465.354   12.410 0.000000 12.41040 
1 1 1   -9   10   25 o  100.214   6.3727  115.984   14.565   0.0000   0.0000  115.984   14.565  ?   ?   100.214   6.3727 0.000000 6.372738 
1 1 1   -9   10   26 o  227.576   8.0354  598.125   41.855   0.0000   0.0000  598.125   41.855  ?   ?   227.576   8.0354 0.000000 8.035383 
1 1 1   -9   10   27 o  108.859   11.813  139.559   29.007   0.0000   0.0000  139.559   29.007  ?   ?   108.859   11.813 0.000000 11.81270 
1 1 1   -9   10   28 f  119.844   11.784  169.321   31.957   0.0000   0.0000  169.321   31.957  ?   ?   119.844   11.784 0.000000 11.78401 
1 1 1   -9   10   29 o  161.201   12.026  306.876   44.119   0.0000   0.0000  306.876   44.119  ?   ?   161.201   12.026 0.000000 12.02554 
1 1 1   -9   10   30 o   33.375   9.0670   13.423   7.1158   0.0000   0.0000   13.423   7.1158  ?   ?    33.375   9.0670 0.000000 9.066953 
1 1 1   -9   10   31 o   31.046   9.3302   11.424   7.1748   0.0000   0.0000   11.424   7.1748  ?   ?    31.046   9.3302 0.000000 9.330246 
1 1 1   -9   10   32 f   36.187   8.9846   15.980   7.4189   0.0000   0.0000   15.980   7.4189  ?   ?    36.187   8.9846 0.000000 8.984582 
1 1 1   -9   10   33 f   63.121   8.9616   47.860   12.604   0.0000   0.0000   47.860   12.604  ?   ?    63.121   8.9616 0.000000 8.961563 
1 1 1   -9   10   34 o   33.748   9.9878   13.879   8.2709   0.0000   0.0000   13.879   8.2709  ?   ?    33.748   9.9878 0.000000 9.987761 
1 1 1   -9   10   36 o   34.483   9.7714   14.777   8.0754   0.0000   0.0000   14.777   8.0754  ?   ?    34.483   9.7714 0.000000 9.771364 
1 1 1   -9   10   37 o   33.984   8.8513   14.393   6.9631   0.0000   0.0000   14.393   6.9631  ?   ?    33.984   8.8513 0.000000 8.851279 
1 1 1   -9   11    1 f  198.072   7.2538  450.439   32.882  466.320   47.059  435.288   45.965  201.378   10.227  194.536   10.344 6.841232 14.54619 
1 1 1   -9   11    2 o  183.841   7.1178  388.098   29.941  420.131   42.936  357.776   41.774  191.141   9.8317  176.310   10.381 14.83174 14.29806 
1 1 1   -9   11    3 o  1129.33   25.910 14682.05  670.800 14785.15  949.886 14579.47  947.428  1130.25   36.709  1122.31   36.874 7.946167 52.03148 
1 1 1   -9   11    4 o  466.584   11.978  2499.40  128.011  2443.97  182.100  2553.56  179.989  460.970   17.263  471.258   16.687 -10.28839 24.00935 
1 1 1   -9   11    5 o  1158.65   26.637 15466.40  707.527 14981.30  1001.48 15949.79  999.707  1136.57   38.492  1173.21   37.217 -36.64368 53.54250 
1 1 1   -9   11    6 f  474.444   17.289  2589.55  187.732  2589.55  187.732   0.0000   0.0000  474.444   17.289  ?   ?  0.000000 17.28945 
1 1 1   -9   11    7 o  539.485   19.162  3350.83  236.613  3350.83  236.613   0.0000   0.0000  539.485   19.162  ?   ?  0.000000 19.16239 
1 1 1   -9   11    8 o  1116.73   36.778 14498.09  940.258 14498.09  940.258   0.0000   0.0000  1116.73   36.778  ?   ?  0.000000 36.77832 
1 1 1   -9   11    9 o  259.525   12.063  774.953   71.573  774.953   71.573   0.0000   0.0000  259.525   12.063  ?   ?  0.000000 12.06306 
1 1 1   -9   11   10 o  599.427   20.973  4148.07  287.758  4148.07  287.758   0.0000   0.0000  599.427   20.973  ?   ?  0.000000 20.97304 
1 1 1   -9   11   11 o  442.060   16.588  2253.18  167.807  2253.18  167.807   0.0000   0.0000  442.060   16.588  ?   ?  0.000000 16.58825 
1 1 1   -9   11   12 o  578.575   20.432  3873.07  270.576  3873.07  270.576   0.0000   0.0000  578.575   20.432  ?   ?  0.000000 20.43208 
1 1 1   -9   11   13 o  562.092   19.997  3659.43  257.262  3659.43  257.262   0.0000   0.0000  562.092   19.997  ?   ?  0.000000 19.99685 
1 1 1   -9   11   14 o  383.234   10.637  1689.86   93.361  1700.34  132.014  1679.37  132.049  383.697   15.037  381.301   15.137 2.396088 21.33655 
1 1 1   -9   11   15 o  365.249   10.329  1535.39   86.398  1517.97  122.071  1552.87  122.300  362.410   14.724  366.587   14.582 -4.177826 20.72251 
1 1 1   -9   11   16 o  198.062   7.7861  451.295   35.284  536.346   49.971  366.736   49.827  215.692   10.134  177.984   12.287 37.70763 15.92750 
1 1 1   -9   11   17 o  790.726   18.962  7267.40  343.727  7678.33  486.026  6856.22  486.181  807.236   26.299  761.452   27.899 45.78424 38.34062 
1 1 1   -9   11   18 o  698.729   16.992  5666.94  272.185  5759.45  384.497  5574.02  385.359  699.689   24.007  687.974   24.473 11.71442 34.28186 
1 1 1   -9   11   20 o  302.977   8.9177  1057.81   61.871   0.0000   0.0000  1057.81   61.871  ?   ?   302.977   8.9177 0.000000 8.917704 
1 1 1   -9   11   21 o  203.691   7.4958  477.878   34.942   0.0000   0.0000  477.878   34.942  ?   ?   203.691   7.4958 0.000000 7.495791 
1 1 1   -9   11   22 o  243.079   8.2742  681.208   46.040   0.0000   0.0000  681.208   46.040  ?   ?   243.079   8.2742 0.000000 8.274173 
1 1 1   -9   11   23 o  528.540   13.432  3246.37  162.622   0.0000   0.0000  3246.37  162.622  ?   ?   528.540   13.432 0.000000 13.43238 
1 1 1   -9   11   24 o  106.464   6.5763  130.870   15.972   0.0000   0.0000  130.870   15.972  ?   ?   106.464   6.5763 0.000000 6.576285 
1 1 1   -9   11   25 o  239.520   8.1379  662.359   44.619   0.0000   0.0000  662.359   44.619  ?   ?   239.520   8.1379 0.000000 8.137907 
1 1 1   -9   11   26 o  322.185   9.4917  1201.90   70.029   0.0000   0.0000  1201.90   70.029  ?   ?   322.185   9.4917 0.000000 9.491747 
1 1 1   -9   11   27 o  288.214   8.7991  962.139   58.068   0.0000   0.0000  962.139   58.068  ?   ?   288.214   8.7991 0.000000 8.799053 
1 1 1   -9   11   28 o  167.419   7.2437  324.428   27.736   0.0000   0.0000  324.428   27.736  ?   ?   167.419   7.2437 0.000000 7.243748 
1 1 1   -9   11   29 o  113.283   11.687  152.371   29.916   0.0000   0.0000  152.371   29.916  ?   ?   113.283   11.687 0.000000 11.68743 
1 1 1   -9   11   30 o  154.304   11.931  283.462   41.875   0.0000   0.0000  283.462   41.875  ?   ?   154.304   11.931 0.000000 11.93069 
1 1 1   -9   11   31 o  203.085   12.669  495.638   58.690   0.0000   0.0000  495.638   58.690  ?   ?   203.085   12.669 0.000000 12.66930 
1 1 1   -9   11   32 f  165.900   7.2572  321.567   27.534   0.0000   0.0000  321.567   27.534  ?   ?   165.900   7.2572 0.000000 7.257184 
1 1 1   -9   11   33 o  122.373   12.541  183.669   34.685   0.0000   0.0000  183.669   34.685  ?   ?   122.373   12.541 0.000000 12.54105 
1 1 1   -9   11   34 o  103.798   7.0535  126.841   16.684   0.0000   0.0000  126.841   16.684  ?   ?   103.798   7.0535 0.000000 7.053526 
1 1 1   -9   11   35 f   92.719   13.186  109.018   27.238   0.0000   0.0000  109.018   27.238  ?   ?    92.719   13.186 0.000000 13.18601 
1 1 1   -9   11   36 o   40.525   9.5346   20.532   8.7088   0.0000   0.0000   20.532   8.7088  ?   ?    40.525   9.5346 0.000000 9.534604 
1 1 1   -9   12    1 o  1043.82   23.994 12535.13  574.146 12627.32  813.021 12443.43  810.914  1045.17   33.978  1037.48   34.142 7.688232 48.16780 
1 1 1   -9   12    2 o  560.310   13.773  3603.10  176.915  3425.18  251.077  3778.55  249.323  545.543   20.110  573.150   19.002 -27.60706 27.66770 
1 1 1   -9   12    3 o  245.023   7.9994  689.192   44.872  689.450   64.349  688.948   62.606  244.872   11.495  244.803   11.185 0.6918335E-01 16.03899 
1 1 1   -9   12    4 o  620.730   15.089  4423.93  214.720  4192.22  304.918  4651.85  302.417  603.276   22.085  635.703   20.780 -32.42749 30.32406 
1 1 1   -9   12    5 o  473.510   12.089  2574.66  131.122  2646.37  186.617  2504.74  184.274  479.640   16.999  466.587   17.258 13.05350 24.22381 
1 1 1   -9   12    6 o  1457.97   33.347 24605.74  1114.55 24207.37  1577.21 25003.09  1575.21  1437.91   47.915  1461.91   47.064 -24.00452 67.16238 
1 1 1   -9   12    7 o  271.419   8.5176  845.838   52.932  873.324   75.710  819.557   74.032  275.570   12.013  266.927   12.130 8.643219 17.07222 
1 1 1   -9   12    8 o  651.093   22.451  4892.76  334.594  4892.76  334.594   0.0000   0.0000  651.093   22.451  ?   ?  0.000000 22.45051 
1 1 1   -9   12    9 o  731.778   24.909  6196.50  417.259  6196.50  417.259   0.0000   0.0000  731.778   24.909  ?   ?  0.000000 24.90927 
1 1 1   -9   12   10 o  261.623   12.144  788.111   72.633  788.111   72.633   0.0000   0.0000  261.623   12.144  ?   ?  0.000000 12.14352 
1 1 1   -9   12   11 o  379.834   14.979  1663.37  130.175  1663.37  130.175   0.0000   0.0000  379.834   14.979  ?   ?  0.000000 14.97914 
1 1 1   -9   12   12 o  455.948   17.015  2401.66  177.537  2401.66  177.537   0.0000   0.0000  455.948   17.015  ?   ?  0.000000 17.01524 
1 1 1   -9   12   13 o   82.652   10.391   79.749   19.254   79.749   19.254   0.0000   0.0000   82.652   10.391  ?   ?  0.000000 10.39110 
1 1 1   -9   12   14 o  213.033   11.331  523.636   55.139  523.636   55.139   0.0000   0.0000  213.033   11.331  ?   ?  0.000000 11.33134 
1 1 1   -9   12   15 o   88.935   10.178   92.154   20.378   92.154   20.378   0.0000   0.0000   88.935   10.178  ?   ?  0.000000 10.17828 
1 1 1   -9   12   16 o  345.014   10.012  1370.68   79.103  1419.74  111.942  1321.74  111.796  350.388   13.964  337.950   14.464 12.43777 20.10467 
1 1 1   -9   12   17 o  223.974   8.1605  577.353   41.830  563.275   59.207  591.384   59.106  220.739   11.742  226.243   11.433 -5.504608 16.38915 
1 1 1   -9   12   18 o   68.942   7.2479   55.214   11.284   41.070   16.506   67.624   15.461   58.524   12.671   76.134   9.0342 -17.61000 15.56169 
1 1 1   -9   12   19 o  291.938   9.1722  982.253   61.309  1005.18   86.368  958.963   87.043  294.570   12.821  287.605   13.237 6.965546 18.42818 
1 1 1   -9   12   20 o  134.656   6.7179  208.911   20.672   0.0000   0.0000  208.911   20.672  ?   ?   134.656   6.7179 0.000000 6.717909 
1 1 1   -9   12   21 o  195.220   7.3541  438.992   32.853   0.0000   0.0000  438.992   32.853  ?   ?   195.220   7.3541 0.000000 7.354144 
1 1 1   -9   12   22 o  336.499   14.285  1318.75  109.943   0.0000   0.0000  1318.75  109.943  ?   ?   336.499   14.285 0.000000 14.28476 
1 1 1   -9   12   23 o  229.403   7.7055  606.643   40.465   0.0000   0.0000  606.643   40.465  ?   ?   229.403   7.7055 0.000000 7.705511 
1 1 1   -9   12   24 o  219.866   7.7327  557.637   38.915   0.0000   0.0000  557.637   38.915  ?   ?   219.866   7.7327 0.000000 7.732720 
1 1 1   -9   12   25 o  250.485   8.3723  724.794   48.008   0.0000   0.0000  724.794   48.008  ?   ?   250.485   8.3723 0.000000 8.372332 
1 1 1   -9   12   26 o   26.524   9.1614   7.3668   6.7688   0.0000   0.0000   7.3668   6.7688  ?   ?    26.524   9.1614 0.000000 9.161378 
1 1 1   -9   12   27 o  185.271   7.3148  396.899   31.007   0.0000   0.0000  396.899   31.007  ?   ?   185.271   7.3148 0.000000 7.314818 
1 1 1   -9   12   28 o  146.736   7.0418  249.407   23.618   0.0000   0.0000  249.407   23.618  ?   ?   146.736   7.0418 0.000000 7.041756 
1 1 1   -9   12   29 o   39.479   8.7597   18.845   7.7206   0.0000   0.0000   18.845   7.7206  ?   ?    39.479   8.7597 0.000000 8.759741 
1 1 1   -9   12   30 o  228.581   8.0932  609.410   42.342   0.0000   0.0000  609.410   42.342  ?   ?   228.581   8.0932 0.000000 8.093190 
1 1 1   -9   12   31 o  117.107   11.832  165.188   31.329   0.0000   0.0000  165.188   31.329  ?   ?   117.107   11.832 0.000000 11.83185 
1 1 1   -9   12   32 o  150.727   12.108  275.241   41.487   0.0000   0.0000  275.241   41.487  ?   ?   150.727   12.108 0.000000 12.10844 
1 1 1   -9   12   33 o   39.063   13.331   17.857   14.319   0.0000   0.0000   17.857   14.319  ?   ?    39.063   13.331 0.000000 13.33060 
1 1 1   -9   12   34 f   94.561   12.841  112.113   27.117   0.0000   0.0000  112.113   27.117  ?   ?    94.561   12.841 0.000000 12.84075 
1 1 1   -9   12   35 o   37.945   8.5023   17.772   7.2121   0.0000   0.0000   17.772   7.2121  ?   ?    37.945   8.5023 0.000000 8.502292 
1 1 1   -9   13    1 o  1445.16   33.056 24122.81  1095.12 22863.18  1550.04 25378.23  1547.44  1400.06   48.367  1476.46   45.774 -76.40222 66.59288 
1 1 1   -9   13    2 o  815.101   19.163  7635.93  358.080  7066.85  507.582  8199.74  505.230  782.386   28.347  843.278   26.166 -60.89154 38.57752 
1 1 1   -9   13    3 o  534.712   13.245  3281.74  162.353  3247.25  230.769  3315.54  228.452  531.176   18.982  536.783   18.593 -5.607605 26.57095 
1 1 1   -9   13    4 o  161.377   6.9551  299.180   25.670  317.510   37.302  282.690   35.380  166.076   9.8418  156.667   9.9017 9.409012 13.96080 
1 1 1   -9   13    5 o  524.921   13.102  3163.35  157.660  3153.02  224.411  3173.42  221.547  523.297   18.737  525.028   18.436 -1.729980 26.28583 
1 1 1   -9   13    6 o  567.237   13.946  3695.45  181.351  3773.58  257.741  3618.85  255.215  572.301   19.675  560.397   19.898 11.90369 27.98225 
1 1 1   -9   13    7 o  892.518   20.870  9177.51  427.016  8941.29  605.058  9411.92  602.731  878.042   30.104  901.184   29.214 -23.14203 41.94868 
1 1 1   -9   13    8 o  535.647   13.348  3296.81  163.900  3387.54  233.076  3208.07  230.524  541.993   18.787  527.370   19.099 14.62360 26.79080 
1 1 1   -9   13    9 o  459.569   17.057  2435.70  179.394  2435.70  179.394   0.0000   0.0000  459.569   17.057  ?   ?  0.000000 17.05735 
1 1 1   -9   13   10 o  551.870   19.669  3521.17  248.442  3521.17  248.442   0.0000   0.0000  551.870   19.669  ?   ?  0.000000 19.66903 
1 1 1   -9   13   11 o  553.087   19.734  3541.11  249.814  3541.11  249.814   0.0000   0.0000  553.087   19.734  ?   ?  0.000000 19.73427 
1 1 1   -9   13   12 o  454.353   17.019  2387.05  176.951  2387.05  176.951   0.0000   0.0000  454.353   17.019  ?   ?  0.000000 17.01884 
1 1 1   -9   13   13 o  222.042   11.481  568.781   58.240  568.781   58.240   0.0000   0.0000  222.042   11.481  ?   ?  0.000000 11.48060 
1 1 1   -9   13   14 o  323.753   13.715  1210.98  101.558  1210.98  101.558   0.0000   0.0000  323.753   13.715  ?   ?  0.000000 13.71466 
1 1 1   -9   13   15 o  182.984   10.883  386.796   45.445  386.796   45.445   0.0000   0.0000  182.984   10.883  ?   ?  0.000000 10.88285 
1 1 1   -9   13   16 o  278.911   12.730  899.332   81.182  899.332   81.182   0.0000   0.0000  278.911   12.730  ?   ?  0.000000 12.73034 
1 1 1   -9   13   17 f  146.298   7.3050  246.535   24.422  234.665   34.955  257.856   34.136  142.302   10.796  149.312   10.031 -7.009674 14.73654 
1 1 1   -9   13   18 o   88.126   10.589   90.795   20.964   90.795   20.964   0.0000   0.0000   88.126   10.589  ?   ?  0.000000 10.58883 
1 1 1   -9   13   19 o   97.782   7.1750  110.504   15.971  118.350   23.020  103.221   22.177  100.824   10.095   94.033   10.465 6.791275 14.54086 
1 1 1   -9   13   20 o  132.476   6.7221  202.246   20.348   0.0000   0.0000  202.246   20.348  ?   ?   132.476   6.7221 0.000000 6.722082 
1 1 1   -9   13   21 o  168.737   7.0860  328.037   27.349   0.0000   0.0000  328.037   27.349  ?   ?   168.737   7.0860 0.000000 7.085997 
1 1 1   -9   13   22 o  229.875   7.6705  608.979   40.365   0.0000   0.0000  608.979   40.365  ?   ?   229.875   7.6705 0.000000 7.670504 
1 1 1   -9   13   23 o  231.457   7.7885  617.782   41.267   0.0000   0.0000  617.782   41.267  ?   ?   231.457   7.7885 0.000000 7.788507 
1 1 1   -9   13   24 o  134.231   6.7037  207.883   20.563   0.0000   0.0000  207.883   20.563  ?   ?   134.231   6.7037 0.000000 6.703691 
1 1 1   -9   13   25 o  132.878   8.6956  204.813   26.343   0.0000   0.0000  204.813   26.343  ?   ?   132.878   8.6956 0.000000 8.695636 
1 1 1   -9   13   26 o   89.155   6.6225   92.095   13.439   0.0000   0.0000   92.095   13.439  ?   ?    89.155   6.6225 0.000000 6.622483 
1 1 1   -9   13   27 o  215.417   7.7894  537.419   38.403   0.0000   0.0000  537.419   38.403  ?   ?   215.417   7.7894 0.000000 7.789442 
1 1 1   -9   13   28 o  116.824   6.8061  158.305   18.149   0.0000   0.0000  158.305   18.149  ?   ?   116.824   6.8061 0.000000 6.806098 
1 1 1   -9   13   29 o  184.228   7.4883  394.598   31.559   0.0000   0.0000  394.598   31.559  ?   ?   184.228   7.4883 0.000000 7.488256 
1 1 1   -9   13   30 o   76.479   7.0239   68.486   12.177   0.0000   0.0000   68.486   12.177  ?   ?    76.479   7.0239 0.000000 7.023893 
1 1 1   -9   13   31 o   53.352   8.0878   34.008   9.5821   0.0000   0.0000   34.008   9.5821  ?   ?    53.352   8.0878 0.000000 8.087794 
1 1 1   -9   13   32 f   57.588   14.048   42.290   18.378   0.0000   0.0000   42.290   18.378  ?   ?    57.588   14.048 0.000000 14.04785 
1 1 1   -9   13   33 o  129.301   7.0687  196.363   20.873   0.0000   0.0000  196.363   20.873  ?   ?   129.301   7.0687 0.000000 7.068667 
1 1 1   -9   13   34 o   39.320   13.723   18.212   15.208   0.0000   0.0000   18.212   15.208  ?   ?    39.320   13.723 0.000000 13.72347 
1 1 1   -9   13   35 o   52.569   14.743   36.614   18.481   0.0000   0.0000   36.614   18.481  ?   ?    52.569   14.743 0.000000 14.74257 
1 1 1   -9   14    1 f  864.403   20.100  8591.86  398.303  8589.19  564.914  8594.50  561.672  862.395   28.614  862.701   28.439 -0.3063965 40.34290 
1 1 1   -9   14    2 o  491.247   12.337  2771.39  138.822  2761.99  197.722  2780.52  194.956  489.927   17.633  491.603   17.326 -1.676331 24.72099 
1 1 1   -9   14    3 o  647.758   15.506  4819.90  230.251  4914.56  327.048  4726.87  324.217  653.025   21.877  640.381   22.118 12.64398 31.11012 
1 1 1   -9   14    4 o  264.446   8.2759  802.894   50.109  809.456   72.244  796.810   69.563  265.293   11.909  263.234   11.556 2.058289 16.59405 
1 1 1   -9   14    5 o  869.310   20.243  8700.79  403.420  8964.03  572.299  8440.78  568.762  880.020   28.405  853.715   29.104 26.30511 40.66832 
1 1 1   -9   14    6 o  1031.80   23.862 12289.20  564.418 12363.75  799.901 12215.28  796.525  1030.72   33.899  1024.48   33.962 6.242554 47.98532 
1 1 1   -9   14    7 o  524.315   13.065  3158.82  157.033  3318.37  223.489  3003.23  220.692  536.469   18.199  510.210   18.901 26.25946 26.23837 
1 1 1   -9   14    8 o  729.689   17.336  6133.94  290.000  6356.28  411.504  5914.56  408.753  740.622   24.270  714.157   25.006 26.46497 34.84683 
1 1 1   -9   14    9 o  305.256   9.0887  1070.72   63.530  1119.05   91.214  1025.20   88.537  311.701   12.792  298.299   12.978 13.40149 18.22293 
1 1 1   -9   14   10 o  487.105   12.479  2730.91  139.238  2731.55  198.535  2730.29  195.329  486.117   17.846  486.071   17.558 0.4690552E-01 25.03520 
1 1 1   -9   14   11 o  347.591   14.209  1394.30  112.980  1394.30  112.980   0.0000   0.0000  347.591   14.209  ?   ?  0.000000 14.20861 
1 1 1   -9   14   12 o  346.619   14.227  1387.45  112.809  1387.45  112.809   0.0000   0.0000  346.619   14.227  ?   ?  0.000000 14.22708 
1 1 1   -9   14   13 o  201.218   11.179  467.387   51.365  467.387   51.365   0.0000   0.0000  201.218   11.179  ?   ?  0.000000 11.17917 
1 1 1   -9   14   14 o  247.548   12.077  707.737   68.329  707.737   68.329   0.0000   0.0000  247.548   12.077  ?   ?  0.000000 12.07700 
1 1 1   -9   14   15 o   52.255   11.216   32.654   13.034   32.654   13.034   0.0000   0.0000   52.255   11.216  ?   ?  0.000000 11.21570 
1 1 1   -9   14   16 o  126.344   10.317  185.038   29.622  185.038   29.622   0.0000   0.0000  126.344   10.317  ?   ?  0.000000 10.31700 
1 1 1   -9   14   17 o  301.775   13.349  1055.13   92.122  1055.13   92.122   0.0000   0.0000  301.775   13.349  ?   ?  0.000000 13.34925 
1 1 1   -9   14   18 o  390.879   15.594  1777.69  139.449  1777.69  139.449   0.0000   0.0000  390.879   15.594  ?   ?  0.000000 15.59357 
1 1 1   -9   14   20 o  137.287   7.2878  217.397   22.854  220.656   32.631  214.258   32.018  137.873   10.401  135.855   10.359 2.017868 14.67943 
1 1 1   -9   14   21 o   73.061   6.3977   61.827   10.607   0.0000   0.0000   61.827   10.607  ?   ?    73.061   6.3977 0.000000 6.397667 
1 1 1   -9   14   22 o   94.399   6.7813  103.030   14.577   0.0000   0.0000  103.030   14.577  ?   ?    94.399   6.7813 0.000000 6.781254 
1 1 1   -9   14   23 o  549.753   13.876  3524.59  174.735   0.0000   0.0000  3524.59  174.735  ?   ?   549.753   13.876 0.000000 13.87584 
1 1 1   -9   14   24 o  291.035   9.0048  979.341   60.006   0.0000   0.0000  979.341   60.006  ?   ?   291.035   9.0048 0.000000 9.004758 
1 1 1   -9   14   25 o  273.424   8.5931  864.968   53.795   0.0000   0.0000  864.968   53.795  ?   ?   273.424   8.5931 0.000000 8.593079 
1 1 1   -9   14   26 o  114.873   6.5654  152.629   17.217   0.0000   0.0000  152.629   17.217  ?   ?   114.873   6.5654 0.000000 6.565445 
1 1 1   -9   14   27 f  103.160   6.6222  123.369   15.578   0.0000   0.0000  123.369   15.578  ?   ?   103.160   6.6222 0.000000 6.622227 
1 1 1   -9   14   28 o  187.901   7.3718  409.856   31.693   0.0000   0.0000  409.856   31.693  ?   ?   187.901   7.3718 0.000000 7.371788 
1 1 1   -9   14   29 o   48.578   7.6735   28.079   8.2620   0.0000   0.0000   28.079   8.2620  ?   ?    48.578   7.6735 0.000000 7.673511 
1 1 1   -9   14   30 o   53.927   7.3381   34.445   8.8366   0.0000   0.0000   34.445   8.8366  ?   ?    53.927   7.3381 0.000000 7.338142 
1 1 1   -9   14   31 o   98.912   6.6864  114.344   15.072   0.0000   0.0000  114.344   15.072  ?   ?    98.912   6.6864 0.000000 6.686401 
1 1 1   -9   14   32 o  138.221   7.1344  224.018   22.530   0.0000   0.0000  224.018   22.530  ?   ?   138.221   7.1344 0.000000 7.134379 
1 1 1   -9   14   33 f   43.183   8.0479   22.666   7.6741   0.0000   0.0000   22.666   7.6741  ?   ?    43.183   8.0479 0.000000 8.047946 
1 1 1   -9   14   34 o   92.446   6.9252  100.917   14.570   0.0000   0.0000  100.917   14.570  ?   ?    92.446   6.9252 0.000000 6.925201 
1 1 1   -9   15    1 o  637.856   15.385  4673.73  224.971  4371.83  319.907  4969.10  316.435  615.709   22.704  656.747   21.045 -41.03809 30.95711 
1 1 1   -9   15    2 o  426.056   11.067  2084.57  108.000  2029.46  154.355  2137.43  151.166  419.943   16.063  431.060   15.322 -11.11737 22.19868 
1 1 1   -9   15    3 o  315.104   9.0450  1140.03   65.270  1110.46   93.842  1167.74   90.843  310.686   13.206  318.674   12.459 -7.988037 18.15543 
1 1 1   -9   15    4 o  1097.71   25.210 13916.03  634.403 14270.30  898.943 13564.52  895.429  1106.99   35.469  1078.86   36.256 28.13025 50.72046 
1 1 1   -9   15    5 o  781.324   18.293  7028.85  327.654  7417.94  465.377  6646.41  461.393  800.605   25.388  757.422   26.614 43.18286 36.78146 
1 1 1   -9   15    6 o  336.047   9.4912  1297.23   73.044  1359.21  105.140  1239.40  101.553  343.625   13.372  328.090   13.531 15.53482 19.02403 
1 1 1   -9   15    7 o  711.754   16.866  5835.95  275.188  6257.15  391.014  5422.59  387.361  734.983   23.236  683.676   24.756 51.30707 33.95263 
1 1 1   -9   15    8 o  295.204   8.8870  1001.38   60.074  993.893   86.340  1008.40   83.638  293.698   12.855  295.895   12.357 -2.197784 17.83115 
1 1 1   -9   15    9 o  1215.72   28.130 17248.04  783.982 17734.83  1110.47 16764.30  1106.97  1221.44   39.711  1186.39   40.762 35.05969 56.90806 
1 1 1   -9   15   10 o   37.225   8.0039   16.523   6.6271   19.793   10.798   14.546   8.3941   40.853   11.198   35.140   9.9639 5.712959 14.98922 
1 1 1   -9   15   11 o  193.646   7.5169  431.171   33.306  439.636   48.469  423.598   45.845  195.211   10.874  191.652   10.474 3.559601 15.09807 
1 1 1   -9   15   12 o  160.092   10.497  296.067   38.312  296.067   38.312   0.0000   0.0000  160.092   10.497  ?   ?  0.000000 10.49702 
1 1 1   -9   15   13 o  367.435   14.830  1562.12  124.664  1562.12  124.664   0.0000   0.0000  367.435   14.830  ?   ?  0.000000 14.83048 
1 1 1   -9   15   14 o  282.413   12.832  921.944   82.859  921.944   82.859   0.0000   0.0000  282.413   12.832  ?   ?  0.000000 12.83191 
1 1 1   -9   15   15 o  146.730   10.569  249.242   35.312  249.242   35.312   0.0000   0.0000  146.730   10.569  ?   ?  0.000000 10.56879 
1 1 1   -9   15   16 o   76.982   10.510   69.538   18.064   69.538   18.064   0.0000   0.0000   76.982   10.510  ?   ?  0.000000 10.51013 
1 1 1   -9   15   17 o  407.008   16.015  1928.03  149.136  1928.03  149.136   0.0000   0.0000  407.008   16.015  ?   ?  0.000000 16.01505 
1 1 1   -9   15   19 o  307.151   13.624  1096.34   95.692  1096.34   95.692   0.0000   0.0000  307.151   13.624  ?   ?  0.000000 13.62408 
1 1 1   -9   15   20 o  207.363   11.546  498.868   54.670  498.868   54.670   0.0000   0.0000  207.363   11.546  ?   ?  0.000000 11.54607 
1 1 1   -9   15   21 o   67.597   9.5197   53.744   14.344   0.0000   0.0000   53.744   14.344  ?   ?    67.597   9.5197 0.000000 9.519650 
1 1 1   -9   15   22 o  198.646   9.9932  457.179   45.361   0.0000   0.0000  457.179   45.361  ?   ?   198.646   9.9932 0.000000 9.993181 
1 1 1   -9   15   23 o   90.440   6.7138   94.653   13.820   0.0000   0.0000   94.653   13.820  ?   ?    90.440   6.7138 0.000000 6.713765 
1 1 1   -9   15   24 o  309.748   9.1063  1110.37   64.592   0.0000   0.0000  1110.37   64.592  ?   ?   309.748   9.1063 0.000000 9.106344 
1 1 1   -9   15   25 o   95.488   6.6659  105.596   14.500   0.0000   0.0000  105.596   14.500  ?   ?    95.488   6.6659 0.000000 6.665928 
1 1 1   -9   15   26 o   91.508   6.7008   97.147   13.959   0.0000   0.0000   97.147   13.959  ?   ?    91.508   6.7008 0.000000 6.700807 
1 1 1   -9   15   27 o   45.000   9.3641   24.440   9.3451   0.0000   0.0000   24.440   9.3451  ?   ?    45.000   9.3641 0.000000 9.364055 
1 1 1   -9   15   28 o  112.831   6.7679  147.949   17.425   0.0000   0.0000  147.949   17.425  ?   ?   112.831   6.7679 0.000000 6.767867 
1 1 1   -9   15   29 o   60.963   7.1402   43.748   9.7900   0.0000   0.0000   43.748   9.7900  ?   ?    60.963   7.1402 0.000000 7.140236 
1 1 1   -9   15   30 o  138.533   6.9321  223.850   21.945   0.0000   0.0000  223.850   21.945  ?   ?   138.533   6.9321 0.000000 6.932129 
1 1 1   -9   15   31 o  183.913   7.4849  396.300   31.491   0.0000   0.0000  396.300   31.491  ?   ?   183.913   7.4849 0.000000 7.484896 
1 1 1   -9   15   32 f   72.277   6.8826   61.607   11.266   0.0000   0.0000   61.607   11.266  ?   ?    72.277   6.8826 0.000000 6.882626 
1 1 1   -9   15   33 o   26.648   8.7448   8.1808   6.1694   0.0000   0.0000   8.1808   6.1694  ?   ?    26.648   8.7448 0.000000 8.744800 
1 1 1   -9   16    1 o  590.686   14.255  4008.31  193.035  4100.23  274.949  3918.96  271.078  596.419   20.138  583.042   20.312 13.37640 28.60323 
1 1 1   -9   16    2 o  181.551   6.9115  378.570   28.713  425.687   42.163  337.821   39.210  192.368   9.5912  171.280   10.030 21.08850 13.87771 
1 1 1   -9   16    3 o  418.100   10.885  2008.19  104.243  2027.50  149.194  1989.79  145.711  419.618   15.536  415.719   15.316 3.899261 21.81624 
1 1 1   -9   16    4 o  741.590   17.480  6332.52  297.174  6470.41  422.237  6197.19  418.326  747.540   24.673  731.476   24.984 16.06372 35.11299 
1 1 1   -9   16    5 o  835.856   19.581  8059.87  375.206  8078.19  532.831  8041.85  528.438  833.598   27.922  831.790   27.752 1.808472 39.36749 
1 1 1   -9   16    6 o  173.605   7.0674  346.353   28.068  355.899   41.203  338.089   38.340  175.736   10.272  171.309   9.8037 4.426544 14.19971 
1 1 1   -9   16    7 o  541.623   13.418  3375.39  166.601  3441.42  237.880  3311.82  233.402  545.515   19.051  535.130   19.056 10.38409 26.94606 
1 1 1   -9   16    8 o  1058.44   24.524 13025.26  595.049 13456.00  843.708 12598.95  839.363  1067.92   34.508  1032.44   35.517 35.47510 49.52027 
1 1 1   -9   16    9 o  251.203   8.1974  725.361   47.143  708.741   68.285  740.497   65.166  247.893   12.052  253.499   11.242 -5.605469 16.48112 
1 1 1   -9   16   10 o  107.704   6.6933  133.652   16.444  138.159   24.474  129.943   22.203  109.188   9.8844  105.942   9.2345 3.246437 13.52690 
1 1 1   -9   16   11 o  146.745   6.9893  247.782   23.445  262.788   34.614  235.063   31.868  150.833   10.068  142.647   9.8048 8.185486 14.05355 
1 1 1   -9   16   12 o  314.878   9.3234  1140.99   67.226  1153.23   96.893  1129.63   93.349  315.898   13.410  312.711   13.050 3.187469 18.71222 
1 1 1   -9   16   13 o  112.916   10.155  147.901   26.005  147.901   26.005   0.0000   0.0000  112.916   10.155  ?   ?  0.000000 10.15477 
1 1 1   -9   16   14 o  315.173   13.636  1149.81   98.290  1149.81   98.290   0.0000   0.0000  315.173   13.636  ?   ?  0.000000 13.63615 
1 1 1   -9   16   15 o   33.324   11.249   11.917   10.194   11.917   10.194   0.0000   0.0000   33.324   11.249  ?   ?  0.000000 11.24916 
1 1 1   -9   16   16 o  111.570   10.428  144.735   26.362  144.735   26.362   0.0000   0.0000  111.570   10.428  ?   ?  0.000000 10.42757 
1 1 1   -9   16   18 o  266.138   12.726  821.955   77.416  821.955   77.416   0.0000   0.0000  266.138   12.726  ?   ?  0.000000 12.72574 
1 1 1   -9   16   19 o   55.618   11.859   37.133   14.658   37.133   14.658   0.0000   0.0000   55.618   11.859  ?   ?  0.000000 11.85877 
1 1 1   -9   16   20 o  227.090   11.981  598.899   62.153  598.899   62.153   0.0000   0.0000  227.090   11.981  ?   ?  0.000000 11.98131 
1 1 1   -9   16   21 o  399.377   10.881  1846.97   99.529  1817.17  144.781  1873.66  137.046  393.792   16.072  400.461   14.955 -6.668243 21.95301 
1 1 1   -9   16   22 o  149.692   9.2352  259.753   31.537   0.0000   0.0000  259.753   31.537  ?   ?   149.692   9.2352 0.000000 9.235219 
1 1 1   -9   16   23 f  179.232   9.5291  372.571   39.012   0.0000   0.0000  372.571   39.012  ?   ?   179.232   9.5291 0.000000 9.529111 
1 1 1   -9   16   24 o  170.156   9.3100  336.213   36.177   0.0000   0.0000  336.213   36.177  ?   ?   170.156   9.3100 0.000000 9.310017 
1 1 1   -9   16   25 o  149.422   8.9054  259.675   30.366   0.0000   0.0000  259.675   30.366  ?   ?   149.422   8.9054 0.000000 8.905448 
1 1 1   -9   16   26 o  132.015   8.6333  203.172   25.984   0.0000   0.0000  203.172   25.984  ?   ?   132.015   8.6333 0.000000 8.633256 
1 1 1   -9   16   27 o  165.037   9.1470  318.627   34.471   0.0000   0.0000  318.627   34.471  ?   ?   165.037   9.1470 0.000000 9.146978 
1 1 1   -9   16   28 o  135.925   6.8077  214.738   21.145   0.0000   0.0000  214.738   21.145  ?   ?   135.925   6.8077 0.000000 6.807686 
1 1 1   -9   16   29 o   99.664   11.160  119.298   25.061   0.0000   0.0000  119.298   25.061  ?   ?    99.664   11.160 0.000000 11.16038 
1 1 1   -9   16   30 o  128.550   8.7434  195.155   25.613   0.0000   0.0000  195.155   25.613  ?   ?   128.550   8.7434 0.000000 8.743434 
1 1 1   -9   16   31 o   95.769   6.6708  107.481   14.554   0.0000   0.0000  107.481   14.554  ?   ?    95.769   6.6708 0.000000 6.670842 
1 1 1   -9   16   32 o   34.021   12.155   12.664   11.984   0.0000   0.0000   12.664   11.984  ?   ?    34.021   12.155 0.000000 12.15457 
1 1 1   -9   17    1 o  161.975   9.1367  302.028   33.789   0.0000   0.0000  302.028   33.789  ?   ?   161.975   9.1367 0.000000 9.136738 
1 1 1   -9   17    2 f  479.812   11.971  2644.62  131.672  2811.07  188.362  2485.56  184.133  493.897   16.660  464.284   17.331 29.61334 24.03979 
1 1 1   -9   17    3 o  429.723   10.985  2122.33  108.131  2343.75  155.029  1912.56  150.894  451.086   15.013  407.264   16.194 43.82159 22.08257 
1 1 1   -9   17    4 o  488.814   12.241  2748.11  137.066  2844.81  195.979  2655.52  191.770  496.520   17.244  479.655   17.469 16.86548 24.54653 
1 1 1   -9   17    5 o  499.295   12.394  2866.53  141.862  3107.15  202.811  2636.02  198.505  518.819   17.075  477.598   18.164 41.22083 24.92953 
1 1 1   -9   17    6 o  256.021   8.1471  753.205   47.755  728.795   69.578  774.946   65.664  251.448   12.106  259.421   11.067 -7.973343 16.40220 
1 1 1   -9   17    7 o  211.532   7.5374  514.269   36.492  502.835   53.598  524.149   49.824  208.818   11.238  213.319   10.218 -4.501266 15.18897 
1 1 1   -9   17    8 o  375.233   10.270  1619.79   88.261  1564.46  127.196  1671.18  122.573  367.977   15.110  380.538   14.075 -12.56104 20.65021 
1 1 1   -9   17    9 o  167.703   7.0725  323.431   27.129  297.682   39.964  345.438   36.946  160.495   10.927  173.120   9.3441 -12.62514 14.37753 
1 1 1   -9   17   10 o  155.766   6.9683  279.117   24.820  286.055   36.659  273.245   33.725  157.373   10.217  153.863   9.6092 3.509781 14.02561 
1 1 1   -9   17   11 o  182.667   7.3164  383.814   30.576  391.976   45.099  376.871   41.594  184.233   10.725  180.716   10.080 3.516724 14.71824 
1 1 1   -9   17   12 o  499.009   12.736  2874.28  145.570  2902.56  208.352  2847.31  203.471  499.641   18.221  494.955   17.962 4.685608 25.58585 
1 1 1   -9   17   13 o  164.653   7.2215  312.045   27.192  291.855   39.964  329.449   37.105  158.772   11.049  168.926   9.6214 -10.15434 14.65091 
1 1 1   -9   17   14 o   83.610   10.432   81.777   19.562   81.777   19.562   0.0000   0.0000   83.610   10.432  ?   ?  0.000000 10.43248 
1 1 1   -9   17   15 o  275.336   12.808  878.335   80.621  878.335   80.621   0.0000   0.0000  275.336   12.808  ?   ?  0.000000 12.80787 
1 1 1   -9   17   17 o  108.943   10.530  138.228   25.972  138.228   25.972   0.0000   0.0000  108.943   10.530  ?   ?  0.000000 10.53039 
1 1 1   -9   17   18 o  119.559   10.595  166.328   28.738  166.328   28.738   0.0000   0.0000  119.559   10.595  ?   ?  0.000000 10.59480 
1 1 1   -9   17   19 o   46.201   11.768   25.653   12.497   25.653   12.497   0.0000   0.0000   46.201   11.768  ?   ?  0.000000 11.76817 
1 1 1   -9   17   20 o   46.712   12.543   26.182   13.713   26.182   13.713   0.0000   0.0000   46.712   12.543  ?   ?  0.000000 12.54282 
1 1 1   -9   17   21 o  142.543   10.876  236.613   35.271  236.613   35.271   0.0000   0.0000  142.543   10.876  ?   ?  0.000000 10.87583 
1 1 1   -9   17   22 o  339.653   13.397  1346.94  104.109   0.0000   0.0000  1346.94  104.109  ?   ?   339.653   13.397 0.000000 13.39697 
1 1 1   -9   17   23 o  228.358   10.534  606.406   54.998   0.0000   0.0000  606.406   54.998  ?   ?   228.358   10.534 0.000000 10.53432 
1 1 1   -9   17   24 o  115.543   8.6057  155.359   22.631   0.0000   0.0000  155.359   22.631  ?   ?   115.543   8.6057 0.000000 8.605746 
1 1 1   -9   17   25 f   86.042   8.3098   86.572   16.187   0.0000   0.0000   86.572   16.187  ?   ?    86.042   8.3098 0.000000 8.309764 
1 1 1   -9   17   26 o   51.073   8.8572   31.194   9.9945   0.0000   0.0000   31.194   9.9945  ?   ?    51.073   8.8572 0.000000 8.857214 
1 1 1   -9   17   27 o  201.841   9.8809  478.625   45.581   0.0000   0.0000  478.625   45.581  ?   ?   201.841   9.8809 0.000000 9.880903 
1 1 1   -9   17   28 o   66.452   8.6076   52.448   12.805   0.0000   0.0000   52.448   12.805  ?   ?    66.452   8.6076 0.000000 8.607560 
1 1 1   -9   17   29 o   85.587   8.4347   86.637   16.334   0.0000   0.0000   86.637   16.334  ?   ?    85.587   8.4347 0.000000 8.434651 
1 1 1   -9   17   30 o   9.5833   4.6594  -5.6817   3.2495   0.0000   0.0000  -5.6817   3.2495  ?   ?    9.5833   4.6594 0.000000 4.659425 
1 1 1   -9   17   31 o  104.989   8.5841  131.110   20.480   0.0000   0.0000  131.110   20.480  ?   ?   104.989   8.5841 0.000000 8.584124 
1 1 1   -9   18    1 o  366.810   13.749  1549.59  115.408   0.0000   0.0000  1549.59  115.408  ?   ?   366.810   13.749 0.000000 13.74874 
1 1 1   -9   18    2 o  779.396   25.995  7060.69  463.817   0.0000   0.0000  7060.69  463.817  ?   ?   779.396   25.995 0.000000 25.99546 
1 1 1   -9   18    3 o  820.922   19.144  7783.55  360.272  8049.72  511.946  7522.41  507.091  831.363   26.897  803.317   27.577 28.04529 38.52191 
1 1 1   -9   18    4 o  355.510   9.6756  1452.82   78.782  1518.38  113.553  1391.98  109.392  362.940   13.672  347.470   13.760 15.47037 19.39785 
1 1 1   -9   18    5 o  444.781   11.363  2276.27  115.765  2401.01  166.050  2158.30  161.478  455.986   15.909  432.210   16.327 23.77606 22.79630 
1 1 1   -9   18    6 o   45.353   7.2615   24.200   7.2951   24.112   12.250   24.248   9.0810   44.963   11.755   45.141   9.0900 -0.1787224 14.85925 
1 1 1   -9   18    7 o  550.883   13.503  3497.01  170.526  3698.55  244.045  3304.74  238.376  564.803   18.875  533.641   19.518 31.16205 27.15207 
1 1 1   -9   18    8 o  143.447   6.6736  236.702   21.886  280.964   32.885  201.510   29.322  156.081   9.2318  132.034   9.7565 24.04724 13.43187 
1 1 1   -9   18    9 o  137.743   6.6911  218.323   21.065  231.316   31.450  207.751   28.369  141.494   9.7555  134.111   9.2847 7.383148 13.46760 
1 1 1   -9   18   10 o   52.450   7.0959   32.163   8.3134   34.874   12.873   30.224   10.889   54.101   10.758   50.410   9.7751 3.690758 14.53585 
1 1 1   -9   18   11 o  397.392   10.613  1819.57   96.594  1963.99  139.440  1686.34  133.936  411.875   14.792  381.466   15.347 30.40942 21.31535 
1 1 1   -9   18   12 o  144.346   6.9612  239.887   22.967  234.542   34.323  244.221   30.906  142.306   10.597  145.394   9.3216 -3.088501 14.11361 
1 1 1   -9   18   13 o  501.575   18.545  2935.75  212.865  2935.75  212.865   0.0000   0.0000  501.575   18.545  ?   ?  0.000000 18.54460 
1 1 1   -9   18   14 o  205.561   7.7014  486.544   36.228  482.348   53.478  490.103   49.250  204.109   11.475  205.920   10.467 -1.811279 15.53224 
1 1 1   -9   18   16 o  187.244   11.307  406.491   48.311  406.491   48.311   0.0000   0.0000  187.244   11.307  ?   ?  0.000000 11.30744 
1 1 1   -9   18   17 o   78.702   10.868   72.869   19.084   72.869   19.084   0.0000   0.0000   78.702   10.868  ?   ?  0.000000 10.86755 
1 1 1   -9   18   18 o   97.498   10.763  111.145   23.655  111.145   23.655   0.0000   0.0000   97.498   10.763  ?   ?  0.000000 10.76260 
1 1 1   -9   18   19 o  177.785   11.364  367.335   46.074  367.335   46.074   0.0000   0.0000  177.785   11.364  ?   ?  0.000000 11.36418 
1 1 1   -9   18   20 o  197.102   11.758  452.100   52.888  452.100   52.888   0.0000   0.0000  197.102   11.758  ?   ?  0.000000 11.75846 
1 1 1   -9   18   21 o  312.339   9.5773  1128.75   68.495  1135.20   99.344  1122.91   94.565  311.611   13.942  310.177   13.330 1.433655 19.28932 
1 1 1   -9   18   22 o  146.596   6.8075  248.090   22.815   0.0000   0.0000  248.090   22.815  ?   ?   146.596   6.8075 0.000000 6.807461 
1 1 1   -9   18   23 o  140.549   6.5810  228.157   21.145   0.0000   0.0000  228.157   21.145  ?   ?   140.549   6.5810 0.000000 6.581024 
1 1 1   -9   18   24 o   61.215   6.5911   43.727   9.1039   0.0000   0.0000   43.727   9.1039  ?   ?    61.215   6.5911 0.000000 6.591090 
1 1 1   -9   18   25 o  146.695   6.6575  249.192   22.330   0.0000   0.0000  249.192   22.330  ?   ?   146.695   6.6575 0.000000 6.657494 
1 1 1   -9   18   26 o   36.965   7.2761   16.381   5.9461   0.0000   0.0000   16.381   5.9461  ?   ?    36.965   7.2761 0.000000 7.276136 
1 1 1   -9   18   27 o  130.619   6.5625  198.230   19.588   0.0000   0.0000  198.230   19.588  ?   ?   130.619   6.5625 0.000000 6.562513 
1 1 1   -9   18   28 o  139.346   6.6980  226.081   21.334   0.0000   0.0000  226.081   21.334  ?   ?   139.346   6.6980 0.000000 6.698039 
1 1 1   -9   18   29 o  103.210   6.5053  124.362   15.314   0.0000   0.0000  124.362   15.314  ?   ?   103.210   6.5053 0.000000 6.505320 
1 1 1   -9   18   30 o   24.127   7.7809   6.6770   4.8957   0.0000   0.0000   6.6770   4.8957  ?   ?    24.127   7.7809 0.000000 7.780914 
1 1 1   -9   18   31 o   19.784   8.2095   1.3730   6.1136   0.0000   0.0000   1.3730   6.1136  ?   ?    19.784   8.2095 0.000000 8.209496 
1 1 1   -9   19    1 o  800.173   18.583  7394.88  340.884  7868.95  484.534  6930.28  479.667  822.192   25.739  770.861   27.186 51.33038 37.43742 
1 1 1   -9   19    2 f  175.337   9.2862  354.081   37.193   0.0000   0.0000  354.081   37.193  ?   ?   175.337   9.2862 0.000000 9.286153 
1 1 1   -9   19    3 o  473.353   16.759  2589.59  181.573   0.0000   0.0000  2589.59  181.573  ?   ?   473.353   16.759 0.000000 16.75921 
1 1 1   -9   19    4 o  378.067   14.110  1649.42  122.074   0.0000   0.0000  1649.42  122.074  ?   ?   378.067   14.110 0.000000 14.10969 
1 1 1   -9   19    5 o  308.301   8.8576  1092.85   62.537  1134.92   90.722  1054.75   86.324  313.688   12.642  302.412   12.479 11.27609 17.76316 
1 1 1   -9   19    6 o  316.174   9.0376  1149.68   65.438  1174.49   94.951  1127.24   90.310  319.000   13.011  312.570   12.629 6.429718 18.13277 
1 1 1   -9   19    7 o  107.476   6.3506  133.041   15.577  154.243   23.668  116.840   20.690  115.497   9.0103  100.417   9.0858 15.08001 12.79601 
1 1 1   -9   19    8 o  256.645   8.1367  757.533   47.811  781.715   70.323  736.747   65.199  260.232   11.819  252.700   11.283 7.531479 16.33993 
1 1 1   -9   19    9 f   81.741   6.4383   77.181   11.967   86.614   18.664   70.596   15.595   86.248   9.6025   77.859   8.8965 8.388977 13.09030 
1 1 1   -9   19   10 o  141.277   6.7543  229.729   21.812  215.300   32.804  241.164   29.203  136.334   10.579  144.549   8.8552 -8.215179 13.79570 
1 1 1   -9   19   11 o  325.006   9.3342  1216.52   69.473  1266.50  101.133  1171.87   95.600  330.802   13.364  318.237   13.132 12.56531 18.73610 
1 1 1   -9   19   12 o  262.050   12.418  794.876   74.390  794.876   74.390   0.0000   0.0000  262.050   12.418  ?   ?  0.000000 12.41841 
1 1 1   -9   19   13 o  124.160   6.7380  177.650   19.106  198.884   28.993  161.349   25.403  131.035   9.7210  117.985   9.4714 13.05040 13.57222 
1 1 1   -9   19   14 o  117.721   9.0494  160.530   24.234   0.0000   0.0000  160.530   24.234  ?   ?   117.721   9.0494 0.000000 9.049436 
1 1 1   -9   19   15 o   84.896   10.584   84.445   20.152   84.445   20.152   0.0000   0.0000   84.896   10.584  ?   ?  0.000000 10.58359 
1 1 1   -9   19   16 o   38.055   11.732   16.721   11.247   16.721   11.247   0.0000   0.0000   38.055   11.732  ?   ?  0.000000 11.73166 
1 1 1   -9   19   17 o  124.534   10.775  180.513   30.460  180.513   30.460   0.0000   0.0000  124.534   10.775  ?   ?  0.000000 10.77535 
1 1 1   -9   19   18 o   56.838   11.636   38.748   14.650   38.748   14.650   0.0000   0.0000   56.838   11.636  ?   ?  0.000000 11.63567 
1 1 1   -9   19   19 o  136.472   10.952  216.979   33.977  216.979   33.977   0.0000   0.0000  136.472   10.952  ?   ?  0.000000 10.95226 
1 1 1   -9   19   20 o  149.823   7.5745  259.285   25.931  245.416   40.126  269.231   33.980  144.855   12.197  152.291   9.7847 -7.436401 15.63666 
1 1 1   -9   19   21 o  114.151   7.3986  150.838   19.257  148.156   29.874  152.744   25.188  112.285   11.781  114.476   9.6889 -2.191467 15.25347 
1 1 1   -9   19   22 o   42.136   6.9771   21.006   6.5039   20.174   15.012   21.198   7.2163   42.059   13.630   42.201   7.7445 -0.1419449 15.67680 
1 1 1   -9   19   23 o   94.062   6.3127  102.455   13.533   0.0000   0.0000  102.455   13.533  ?   ?    94.062   6.3127 0.000000 6.312737 
1 1 1   -9   19   24 o   91.348   6.3312   96.776   13.176   0.0000   0.0000   96.776   13.176  ?   ?    91.348   6.3312 0.000000 6.331236 
1 1 1   -9   19   25 o   54.973   6.4947   35.419   8.0269   0.0000   0.0000   35.419   8.0269  ?   ?    54.973   6.4947 0.000000 6.494679 
1 1 1   -9   19   26 o  154.089   10.475  280.707   36.782   0.0000   0.0000  280.707   36.782  ?   ?   154.089   10.475 0.000000 10.47489 
1 1 1   -9   19   27 o   51.728   6.6474   31.548   7.7008   0.0000   0.0000   31.548   7.7008  ?   ?    51.728   6.6474 0.000000 6.647375 
1 1 1   -9   19   28 o   82.004   10.203   80.805   18.768   0.0000   0.0000   80.805   18.768  ?   ?    82.004   10.203 0.000000 10.20330 
1 1 1   -9   19   29 o   95.479   6.4188  106.597   13.968   0.0000   0.0000  106.597   13.968  ?   ?    95.479   6.4188 0.000000 6.418776 
1 1 1   -9   20    1 o  337.791   9.3319  1311.91   72.194  1292.99  104.304  1329.31  100.027  334.762   13.620  339.557   12.873 -4.795044 18.74100 
1 1 1   -9   20    2 o  589.855   14.159  4010.56  191.459  4282.65  273.364  3748.58  268.237  607.652   19.650  568.117   20.630 39.53510 28.49071 
1 1 1   -9   20    3 o  436.658   15.707  2204.32  156.978   0.0000   0.0000  2204.32  156.978  ?   ?   436.658   15.707 0.000000 15.70746 
1 1 1   -9   20    4 o  210.115   9.9650  508.756   47.863   0.0000   0.0000  508.756   47.863  ?   ?   210.115   9.9650 0.000000 9.965035 
1 1 1   -9   20    5 o   63.295   8.4581   46.843   11.966   0.0000   0.0000   46.843   11.966  ?   ?    63.295   8.4581 0.000000 8.458100 
1 1 1   -9   20    6 o  257.004   7.9864  759.545   46.996  821.221   68.877  705.819   64.285  266.824   11.286  247.320   11.369 19.50473 16.01928 
1 1 1   -9   20    7 o  118.684   6.4204  162.179   17.403  149.267   26.374  172.138   23.162  113.435   10.253  122.106   8.3244 -8.671967 13.20646 
1 1 1   -9   20    8 o  249.061   8.0044  713.579   45.642  735.095   67.472  695.427   61.973  252.282   11.698  245.469   11.041 6.813248 16.08607 
1 1 1   -9   20    9 o   75.532   6.4097   65.979   10.994   69.931   17.192   63.244   14.300   77.319   9.9280   73.663   8.6318 3.655746 13.15568 
1 1 1   -9   20   10 o  122.389   6.5501  172.531   18.311  163.807   27.859  179.167   24.296  118.803   10.332  124.517   8.5635 -5.713585 13.41928 
1 1 1   -9   20   11 o  119.149   10.122  164.733   27.387  164.733   27.387   0.0000   0.0000  119.149   10.122  ?   ?  0.000000 10.12239 
1 1 1   -9   20   12 o  162.947   6.9839  305.718   26.028  319.945   39.388  294.690   34.677  166.258   10.386  159.663   9.5174 6.594223 14.08745 
1 1 1   -9   20   13 o   83.611   8.5851   81.314   16.222   0.0000   0.0000   81.314   16.222  ?   ?    83.611   8.5851 0.000000 8.585134 
1 1 1   -9   20   14 f  312.335   9.1161  1124.96   65.202  1258.48   95.818  1009.81   88.981  329.444   12.711  294.919   13.195 34.52518 18.32121 
1 1 1   -9   20   15 o  122.777   6.6975  173.808   18.779  225.868   29.022  136.310   24.631  139.700   9.1119  108.234   10.041 31.46569 13.55937 
1 1 1   -9   20   16 o  205.387   11.651  489.664   54.631  489.664   54.631   0.0000   0.0000  205.387   11.651  ?   ?  0.000000 11.65069 
1 1 1   -9   20   17 o  110.994   10.925  143.832   27.439  143.832   27.439   0.0000   0.0000  110.994   10.925  ?   ?  0.000000 10.92534 
1 1 1   -9   20   18 o   52.674   11.813   33.425   13.912   33.425   13.912   0.0000   0.0000   52.674   11.813  ?   ?  0.000000 11.81290 
1 1 1   -9   20   19 o  120.780   7.2574  168.604   20.002  168.436   31.166  168.721   26.082  119.983   11.470  120.465   9.5220 -0.4819870 14.90749 
1 1 1   -9   20   20 o  211.904   8.1791  519.014   39.657  453.303   60.322  569.034   52.630  196.592   13.466  221.336   10.402 -24.74420 17.01549 
1 1 1   -9   20   21 f   98.842   7.4516  113.351   16.760  108.069   26.771  116.755   21.494   95.439   12.539   99.955   9.4939 -4.516075 15.72769 
1 1 1   -9   20   22 o   61.529   6.0761   44.038   8.4587   81.987   18.787   34.388   9.4732   83.410   10.026   53.984   7.8877 29.42594 12.75662 
1 1 1   -9   20   23 o  122.474   9.7000  175.723   27.012   0.0000   0.0000  175.723   27.012  ?   ?   122.474   9.7000 0.000000 9.700019 
1 1 1   -9   20   24 o  111.106   9.6468  145.192   24.328   0.0000   0.0000  145.192   24.328  ?   ?   111.106   9.6468 0.000000 9.646826 
1 1 1   -9   20   25 o  154.014   10.146  279.633   35.622   0.0000   0.0000  279.633   35.622  ?   ?   154.014   10.146 0.000000 10.14587 
1 1 1   -9   20   27 o  125.829   9.9126  188.160   28.363   0.0000   0.0000  188.160   28.363  ?   ?   125.829   9.9126 0.000000 9.912597 
1 1 1   -9   20   29 o   64.057   6.3569   48.270   9.2119   0.0000   0.0000   48.270   9.2119  ?   ?    64.057   6.3569 0.000000 6.356912 
1 1 1   -9   21    1 o  285.915   8.3519  939.866   54.684  1003.48   79.506  882.757   75.331  295.006   11.780  276.644   11.906 18.36145 16.74890 
1 1 1   -9   21    2 o  157.167   6.5648  284.029   23.601  315.530   35.334  258.656   31.712  165.414   9.3561  149.721   9.2850 15.69237 13.18138 
1 1 1   -9   21    3 o   89.232   6.1335   91.815   12.470  104.587   19.071   82.274   16.483   94.984   8.8605   84.171   8.6657 10.81260 12.39369 
1 1 1   -9   21    4 o  394.743   14.538  1802.20  131.330   0.0000   0.0000  1802.20  131.330  ?   ?   394.743   14.538 0.000000 14.53757 
1 1 1   -9   21    5 o  276.520   11.464  882.317   72.515   0.0000   0.0000  882.317   72.515  ?   ?   276.520   11.464 0.000000 11.46428 
1 1 1   -9   21    6 o   99.139   8.3324  113.761   18.762   0.0000   0.0000  113.761   18.762  ?   ?    99.139   8.3324 0.000000 8.332376 
1 1 1   -9   21    7 f  234.903   7.7064  634.752   41.443  659.254   61.301  614.127   56.243  238.925   11.223  230.670   10.665 8.255386 15.48232 
1 1 1   -9   21    8 o  263.999   12.215  806.034   73.728  806.034   73.728   0.0000   0.0000  263.999   12.215  ?   ?  0.000000 12.21542 
1 1 1   -9   21    9 o   64.522   6.3821   48.279   9.3164   60.481   14.849   40.358   11.964   71.909   9.2199   58.514   9.2241 13.39512 13.04190 
1 1 1   -9   21   10 o  570.279   20.492  3815.33  267.467  3815.33  267.467   0.0000   0.0000  570.279   20.492  ?   ?  0.000000 20.49230 
1 1 1   -9   21   11 o  199.565   7.3195  458.498   33.429  486.409   50.199  436.257   44.811  205.056   10.716  194.270   10.096 10.78587 14.72316 
1 1 1   -9   21   12 o   91.291   6.4128   96.232   13.335  120.632   20.891   79.453   17.324  101.944   9.0326   82.525   9.3200 19.41874 12.97882 
1 1 1   -9   21   13 o  146.142   6.8654  246.082   22.936  237.984   35.248  252.029   30.206  143.156   10.821  147.635   8.9674 -4.478210 14.05347 
1 1 1   -9   21   14 o  117.536   6.6028  159.309   17.719  195.038   27.747  134.702   23.026  129.727   9.3937  107.681   9.4227 22.04530 13.30521 
1 1 1   -9   21   15 o   11.611   5.3409  -2.5148   3.2668   6.3071   6.4847  -5.5151   3.7818   25.202   8.9476   10.913   5.2361 14.28899 10.36708 
1 1 1   -9   21   16 o  368.449   15.271  1586.55  128.706  1586.55  128.706   0.0000   0.0000  368.449   15.271  ?   ?  0.000000 15.27094 
1 1 1   -9   21   17 o  230.410   12.261  617.914   64.528  617.914   64.528   0.0000   0.0000  230.410   12.261  ?   ?  0.000000 12.26064 
1 1 1   -9   21   18 o  199.794   12.066  465.197   55.006  465.197   55.006   0.0000   0.0000  199.794   12.066  ?   ?  0.000000 12.06592 
1 1 1   -9   21   19 o  146.028   7.4524  246.450   24.865  125.117   39.007  329.500   32.272  101.615   17.369  168.736   8.3690 -67.12174 19.27985 
1 1 1   -9   21   20 o   50.264   8.9500   30.087   9.9347   45.519   20.299   25.227   11.392   61.058   14.683   45.689   11.008 15.36908 18.35107 
1 1 1   -9   21   21 o   39.119   9.5569   18.463   8.4961   51.840   16.447   6.3150   9.9225   65.785   11.314   28.309   10.877 37.47668 15.69394 
1 1 1   -9   21   22 o  151.399   5.7397  264.545   19.885  303.026   39.723  251.678   22.970  160.687   10.847  147.458   6.8135 13.22876 12.80960 
1 1 1   -9   21   23 o  137.009   9.5001  220.012   29.654   0.0000   0.0000  220.012   29.654  ?   ?   137.009   9.5001 0.000000 9.500147 
1 1 1   -9   21   24 o  158.923   9.8331  296.977   35.649   0.0000   0.0000  296.977   35.649  ?   ?   158.923   9.8331 0.000000 9.833105 
1 1 1   -9   21   25 o   34.579   9.7485   14.443   8.0587   0.0000   0.0000   14.443   8.0587  ?   ?    34.579   9.7485 0.000000 9.748450 
1 1 1   -9   21   26 o   74.706   9.2611   66.565   15.521   0.0000   0.0000   66.565   15.521  ?   ?    74.706   9.2611 0.000000 9.261140 
1 1 1   -9   21   27 o   77.919   9.2677   72.593   16.230   0.0000   0.0000   72.593   16.230  ?   ?    77.919   9.2677 0.000000 9.267690 
1 1 1   -9   21   28 o  107.619   9.3531  138.330   22.846   0.0000   0.0000  138.330   22.846  ?   ?   107.619   9.3531 0.000000 9.353071 
1 1 1   -9   22    1 o   79.154   6.2855   72.370   11.312   74.335   16.943   70.790   15.194   79.850   9.4381   78.007   8.6412 1.843163 12.79643 
1 1 1   -9   22    2 o  236.265   7.6332  641.917   41.289  650.715   60.651  634.319   56.367  237.444   11.174  234.520   10.511 2.923538 15.34068 
1 1 1   -9   22    3 o  353.868   9.6344  1441.63   78.084  1466.74  113.097  1418.76  107.938  356.105   13.881  350.317   13.466 5.788177 19.33883 
1 1 1   -9   22    4 o  202.756   7.1530  472.788   33.195  508.991   49.334  442.836   44.874  210.023   10.278  195.898   10.026 14.12460 14.35770 
1 1 1   -9   22    5 o  309.068   8.8586  1099.50   62.700  1122.09   91.406  1079.43   86.169  311.520   12.827  305.635   12.324 5.885468 17.78764 
1 1 1   -9   22    6 o  258.138   11.017  769.427   65.045   0.0000   0.0000  769.427   65.045  ?   ?   258.138   11.017 0.000000 11.01692 
1 1 1   -9   22    7 o  265.017   11.203  811.434   67.911   0.0000   0.0000  811.434   67.911  ?   ?   265.017   11.203 0.000000 11.20331 
1 1 1   -9   22    8 o  201.422   7.2038  466.886   33.210  524.432   49.845  420.949   44.535  213.075   10.234  190.849   10.216 22.22664 14.46084 
1 1 1   -9   22    9 o  297.114   13.059  1023.42   88.729  1023.42   88.729   0.0000   0.0000  297.114   13.059  ?   ?  0.000000 13.05893 
1 1 1   -9   22   10 o  241.362   7.7689  670.809   42.930  796.759   64.239  569.165   57.709  262.551   10.695  221.701   11.393 40.85034 15.62662 
1 1 1   -9   22   11 f  212.559   7.3850  520.259   35.931  621.126   54.117  440.737   48.051  231.814   10.209  195.094   10.786 36.72078 14.85082 
1 1 1   -9   22   12 o  285.465   8.6504  939.491   56.544  956.319   83.699  925.364   76.690  287.046   12.751  282.589   11.865 4.456329 17.41734 
1 1 1   -9   22   13 o   34.264   11.508   12.725   10.670   12.725   10.670   0.0000   0.0000   34.264   11.508  ?   ?  0.000000 11.50845 
1 1 1   -9   22   14 o  217.804   7.6235  546.716   38.006  613.455   57.767  495.781   50.466  230.077   10.984  206.847   10.679 23.23021 15.31950 
1 1 1   -9   22   15 o  420.062   11.379  2044.54  109.477  1899.93  159.724  2172.67  150.348  402.048   17.371  431.209   15.233 -29.16086 23.10405 
1 1 1   -9   22   16 o  179.420   11.343  374.492   46.416  374.492   46.416   0.0000   0.0000  179.420   11.343  ?   ?  0.000000 11.34297 
1 1 1   -9   22   17 o  219.153   12.299  559.796   61.543  559.796   61.543   0.0000   0.0000  219.153   12.299  ?   ?  0.000000 12.29918 
1 1 1   -9   22   18 o  107.649   11.903  136.346   28.883  136.346   28.883   0.0000   0.0000  107.649   11.903  ?   ?  0.000000 11.90257 
1 1 1   -9   22   19 o   61.657   7.6058   44.523   10.523   67.569   18.951   34.251   12.653   75.415   11.310   53.382   10.712 22.03266 15.57767 
1 1 1   -9   22   20 o  151.849   7.2132  266.790   25.038  307.453   40.546  241.729   31.832  162.077   10.977  143.971   9.7012 18.10565 14.64989 
1 1 1   -9   22   21 o  195.872   7.7604  444.785   34.777  448.652   54.829  442.182   44.984  195.063   12.324  194.530   10.122 0.5330658 15.94828 
1 1 1   -9   22   22 o   49.710   8.0469   29.385   8.8569   21.448   16.663   32.511   10.456   43.276   14.379   52.119   9.0813 -8.843800 17.00646 
1 1 1   -9   22   23 o  157.987   9.5006  292.893   34.250   0.0000   0.0000  292.893   34.250  ?   ?   157.987   9.5006 0.000000 9.500581 
1 1 1   -9   22   24 o   93.789   8.8006  103.717   18.701   0.0000   0.0000  103.717   18.701  ?   ?    93.789   8.8006 0.000000 8.800604 
1 1 1   -9   23    1 o   74.616   9.6580   65.120   16.133   65.120   16.133   0.0000   0.0000   74.616   9.6580  ?   ?  0.000000 9.658006 
1 1 1   -9   23    2 o   24.725   8.1594   6.6853   5.3682   8.8265   9.0473   5.5218   6.6691   29.806   10.570   24.598   9.0277 5.207363 13.90049 
1 1 1   -9   23    3 o  284.156   8.3629  929.223   54.418  994.704   79.562  871.664   74.594  293.425   11.852  274.644   11.876 18.78174 16.77844 
1 1 1   -9   23    4 o  253.539   7.9552  739.752   46.180  730.739   67.888  747.513   63.003  251.387   11.813  254.439   10.826 -3.051590 16.02356 
1 1 1   -9   23    5 o  260.341   8.0258  780.130   47.842  823.591   70.403  742.842   65.212  266.919   11.533  253.524   11.248 13.39423 16.11019 
1 1 1   -9   23    6 o  172.809   6.8694  343.685   27.159  327.568   40.597  356.742   36.541  168.228   10.580  175.802   9.0978 -7.574280 13.95400 
1 1 1   -9   23    7 o  178.238   9.3525  366.912   38.081   0.0000   0.0000  366.912   38.081  ?   ?   178.238   9.3525 0.000000 9.352508 
1 1 1   -9   23    9 o   42.089   7.0984   20.923   6.6056   31.129   10.844   14.902   8.3293   51.149   9.6007   35.445   9.8816 15.70398 13.77749 
1 1 1   -9   23   10 o  164.170   6.8755  310.410   25.819  309.925   39.494  310.772   34.119  163.507   10.594  163.971   9.1127 -0.4637604 13.97372 
1 1 1   -9   23   11 o  165.363   6.8619  314.965   25.956  353.160   39.851  286.824   34.207  174.663   9.9945  157.425   9.5231 17.23801 13.80500 
1 1 1   -9   23   12 o  288.592   8.6072  960.438   56.880  1041.14   84.438  893.398   76.961  299.546   12.323  277.497   12.127 22.04901 17.28925 
1 1 1   -9   23   13 o  162.156   6.9375  303.028   25.729  310.936   39.841  297.371   33.699  163.667   10.677  160.302   9.2089 3.364182 14.09974 
1 1 1   -9   23   14 o  232.295   8.0604  622.490   42.859  546.223   64.743  681.981   57.181  216.423   13.111  242.673   10.302 -26.24977 16.67414 
1 1 1   -9   23   15 o  191.192   7.4630  421.663   32.647  391.241   50.059  444.180   43.067  183.230   11.983  195.834   9.6225 -12.60391 15.36858 
1 1 1   -9   23   16 o  319.564   9.3536  1181.07   68.449  1248.09  102.595  1127.31   91.891  326.849   13.723  310.940   12.920 15.90894 18.84763 
1 1 1   -9   23   17 o  104.579   12.005  128.858   28.259  128.858   28.259   0.0000   0.0000  104.579   12.005  ?   ?  0.000000 12.00463 
1 1 1   -9   23   19 o   75.619   7.3000   66.631   12.498  104.617   21.964   48.445   15.198   94.297   10.329   63.656   10.800 30.64061 14.94441 
1 1 1   -9   23   20 o  101.439   6.9755  119.438   16.122  124.570   27.115  116.632   20.052  102.465   11.756   99.854   8.8515 2.611061 14.71574 
1 1 1   -9   23   21 o   80.239   8.7987   75.765   15.920   0.0000   0.0000   75.765   15.920  ?   ?    80.239   8.7987 0.000000 8.798710 
1 1 1   -9   23   22 o   41.522   8.5351   20.792   7.8526   22.296   15.347   20.259   9.1397   43.377   13.754   40.803   9.8778 2.573280 16.93361 
1 1 1   -9   23   23 o   43.756   9.0597   23.200   8.7882   0.0000   0.0000   23.200   8.7882  ?   ?    43.756   9.0597 0.000000 9.059691 
1 1 1   -9   23   25 o   94.766   8.1145  105.910   17.459   0.0000   0.0000  105.910   17.459  ?   ?    94.766   8.1145 0.000000 8.114491 
1 1 1   -9   24    1 o  229.801   11.087  610.297   58.235  610.297   58.235   0.0000   0.0000  229.801   11.087  ?   ?  0.000000 11.08697 
1 1 1   -9   24    2 o  641.629   22.395  4843.89  328.897  4843.89  328.897   0.0000   0.0000  641.629   22.395  ?   ?  0.000000 22.39458 
1 1 1   -9   24    3 o  111.294   6.3368  142.732   16.101  132.327   24.441  150.708   21.400  106.689   10.114  114.170   8.2317 -7.480309 13.04032 
1 1 1   -9   24    4 o  176.261   6.8584  357.556   27.660  366.570   41.359  350.263   37.204  178.044   10.176  174.146   9.3535 3.897583 13.82135 
1 1 1   -9   24    5 o  163.132   6.7252  306.338   25.096  311.762   37.817  302.069   33.549  164.137   10.099  161.704   9.0867 2.433533 13.58533 
1 1 1   -9   24    6 o  144.313   6.5147  239.801   21.497  252.928   32.527  229.622   28.644  147.828   9.6509  140.927   8.9120 6.900803 13.13632 
1 1 1   -9   24    7 o  146.057   10.026  247.182   33.366  247.182   33.366   0.0000   0.0000  146.057   10.026  ?   ?  0.000000 10.02589 
1 1 1   -9   24    8 o  101.249   8.3696  118.831   19.253   0.0000   0.0000  118.831   19.253  ?   ?   101.249   8.3696 0.000000 8.369610 
1 1 1   -9   24    9 f  344.589   13.254  1379.11  104.505   0.0000   0.0000  1379.11  104.505  ?   ?   344.589   13.254 0.000000 13.25405 
1 1 1   -9   24   10 o  251.559   8.0768  729.392   46.517  731.713   69.592  727.518   62.542  251.092   12.126  250.665   10.910 0.4272308 16.31135 
1 1 1   -9   24   11 o  106.539   6.3567  130.948   15.455  170.040   24.398  104.752   19.973  121.134   8.8471   94.850   9.3050 26.28346 12.83953 
1 1 1   -9   24   12 o  209.976   7.4697  508.194   35.899  525.448   54.462  494.939   47.737  212.784   11.204  206.738   10.103 6.046051 15.08684 
1 1 1   -9   24   13 o  147.828   6.9634  252.052   23.532  211.126   36.076  282.358   31.045  134.433   11.827  156.220   8.7032 -21.78680 14.68390 
1 1 1   -9   24   14 o  114.164   6.8384  150.547   17.815  110.718   27.725  178.556   23.250   96.772   12.812  124.170   8.2140 -27.39845 15.21901 
1 1 1   -9   24   15 o  215.732   7.7365  537.200   38.199  576.893   59.165  508.826   50.022  222.607   11.634  209.342   10.456 13.26465 15.64262 
1 1 1   -9   24   16 o   38.244   9.8282   17.581   8.6628   42.754   17.054   8.8258   10.057   59.430   12.889   30.469   11.101 28.96028 17.01087 
1 1 1   -9   24   17 o  280.841   13.601  926.671   87.305  926.671   87.305   0.0000   0.0000  280.841   13.601  ?   ?  0.000000 13.60110 
1 1 1   -9   24   18 o  188.434   12.069  417.062   51.863  417.062   51.863   0.0000   0.0000  188.434   12.069  ?   ?  0.000000 12.06938 
1 1 1   -9   24   19 o   75.784   7.2608   67.002   12.460   37.695   21.755   81.309   15.200   55.500   16.137   83.397   8.0506 -27.89690 18.03394 
1 1 1   -9   24   20 f   77.535   7.0155   70.124   12.335   83.058   21.691   63.943   14.995   83.271   11.684   73.565   9.0845 9.705490 14.80019 
1 1 1   -9   24   21 f   78.590   7.1965   72.192   12.822   84.160   23.972   67.396   15.175   83.255   12.983   75.510   8.9394 7.745331 15.76326 
1 1 1   -9   24   22 o   42.279   13.615   21.146   14.993   21.146   14.993   0.0000   0.0000   42.279   13.615  ?   ?  0.000000 13.61509 
1 1 1   -9   24   23 o  126.614   8.7493  188.708   25.239   0.0000   0.0000  188.708   25.239  ?   ?   126.614   8.7493 0.000000 8.749298 
1 1 1   -9   25    1 o  204.339   7.1735  480.566   33.551  497.198   49.312  466.230   45.781  207.387   10.406  200.879   9.9727 6.508392 14.41281 
1 1 1   -9   25    2 o  212.544   10.859  522.668   52.734  522.668   52.734   0.0000   0.0000  212.544   10.859  ?   ?  0.000000 10.85885 
1 1 1   -9   25    3 o  163.204   10.130  308.342   37.711  308.342   37.711   0.0000   0.0000  163.204   10.130  ?   ?  0.000000 10.12950 
1 1 1   -9   25    4 o  225.562   7.5044  585.847   38.750  624.645   57.273  553.092   52.624  232.366   10.781  218.671   10.529 13.69510 15.06929 
1 1 1   -9   25    5 o  311.211   8.9345  1116.71   63.676  1134.10   93.031  1101.39   87.340  312.603   13.010  308.233   12.386 4.370514 17.96315 
1 1 1   -9   25    6 o   75.774   10.073   67.392   17.064   67.392   17.064   0.0000   0.0000   75.774   10.073  ?   ?  0.000000 10.07292 
1 1 1   -9   25    7 o  280.625   8.3880  907.794   53.901  959.362   79.317  863.545   73.473  287.636   12.056  272.943   11.770 14.69290 16.84855 
1 1 1   -9   25    8 o  259.210   8.1023  774.442   48.087  789.740   71.200  761.610   65.205  260.919   11.935  256.423   11.119 4.495880 16.31174 
1 1 1   -9   25    9 o  181.517   9.4288  381.116   39.101   0.0000   0.0000  381.116   39.101  ?   ?   181.517   9.4288 0.000000 9.428813 
1 1 1   -9   25   10 o  168.199   9.2107  327.350   35.380   0.0000   0.0000  327.350   35.380  ?   ?   168.199   9.2107 0.000000 9.210749 
1 1 1   -9   25   11 o  101.299   6.3657  118.469   14.708  146.137   23.352  100.277   18.936  112.164   9.1615   92.798   9.0145 19.36584 12.85281 
1 1 1   -9   25   12 o  127.309   6.7482  187.037   19.624  182.939   30.226  190.023   25.802  125.277   10.625  128.018   8.8464 -2.740486 13.82554 
1 1 1   -9   25   13 f   37.160   8.7404   16.576   7.3202   24.559   10.703   9.5606   10.034   45.167   10.532   31.095   11.120 14.07146 15.31594 
1 1 1   -9   25   14 o  175.211   7.1841  354.304   28.794  360.834   44.590  349.634   37.712  175.992   11.109  173.603   9.5122 2.388290 14.62491 
1 1 1   -9   25   15 o  149.138   7.1717  257.016   24.448  243.568   39.814  265.156   30.975  144.079   12.168  151.145   8.9801 -7.066376 15.12275 
1 1 1   -9   25   16 o  178.483   9.5392  370.424   38.889   0.0000   0.0000  370.424   38.889  ?   ?   178.483   9.5392 0.000000 9.539153 
1 1 1   -9   25   17 o  226.708   12.684  604.918   65.659  604.918   65.659   0.0000   0.0000  226.708   12.684  ?   ?  0.000000 12.68426 
1 1 1   -9   25   18 o   91.620   12.336  100.362   25.253  100.362   25.253   0.0000   0.0000   91.620   12.336  ?   ?  0.000000 12.33629 
1 1 1   -9   25   19 o   77.066   7.0499   69.311   12.317   88.243   21.656   60.258   14.975   85.981   11.257   71.298   9.3902 14.68338 14.65941 
1 1 1   -9   25   20 o   79.162   6.8748   73.128   12.352  115.531   21.831   53.160   14.981   98.883   9.7578   66.629   10.126 32.25385 14.06250 
1 1 1   -9   25   21 o   53.567   15.219   35.874   19.564   35.874   19.564   0.0000   0.0000   53.567   15.219  ?   ?  0.000000 15.21937 
1 1 1   -9   26    1 o  196.401   7.1689  444.172   32.223  394.283   47.304  487.365   44.015  184.391   11.244  205.417   9.3715 -21.02534 14.63745 
1 1 1   -9   26    2 o  152.930   6.6536  269.355   23.271  253.843   34.501  282.303   31.520  147.963   10.234  156.292   8.8332 -8.328949 13.51921 
1 1 1   -9   26    3 o   9.4399   4.7627 -15.9117   4.8519 -15.9117   4.8519   0.0000   0.0000   9.4399   4.7627  ?   ?  0.000000 4.762658 
1 1 1   -9   26    4 o  437.099   16.460  2233.61  164.644  2233.61  164.644   0.0000   0.0000  437.099   16.460  ?   ?  0.000000 16.46049 
1 1 1   -9   26    5 o   39.779   11.615   18.647   11.249   18.647   11.249   0.0000   0.0000   39.779   11.615  ?   ?  0.000000 11.61461 
1 1 1   -9   26    6 o  195.296   7.0988  439.332   31.729  503.868   47.464  387.197   42.661  208.690   9.9499  182.829   10.219 25.86047 14.26305 
1 1 1   -9   26    7 o  129.442   6.4198  193.109   18.991  222.727   29.076  171.075   25.079  138.663   9.1990  121.466   9.0720 17.19683 12.91986 
1 1 1   -9   26    8 o   57.436   6.7142   38.456   8.6739   36.645   14.076   39.565   11.013   55.258   11.487   57.979   8.5417 -2.720432 14.31482 
1 1 1   -9   26    9 o   97.921   6.3281  110.720   14.129  111.428   22.070  110.228   18.392   97.702   9.9944   97.442   8.3129 0.2601089 12.99965 
1 1 1   -9   26   10 o  221.193   10.234  567.081   51.754   0.0000   0.0000  567.081   51.754  ?   ?   221.193   10.234 0.000000 10.23425 
1 1 1   -9   26   11 o  306.364   12.335  1092.51   86.454   0.0000   0.0000  1092.51   86.454  ?   ?   306.364   12.335 0.000000 12.33498 
1 1 1   -9   26   12 o   61.500   7.5600   44.238   10.434   28.383   15.544   57.242   14.078   48.604   13.480   69.832   9.0031 -21.22736 16.21014 
1 1 1   -9   26   13 o  169.860   7.1086  333.094   27.619  328.377   42.366  336.581   36.423  167.798   11.076  170.304   9.3655 -2.505600 14.50447 
1 1 1   -9   26   14 o  103.354   8.7777  124.430   20.601   0.0000   0.0000  124.430   20.601  ?   ?   103.354   8.7777 0.000000 8.777676 
1 1 1   -9   26   15 o  147.340   7.1536  251.140   24.091  249.498   39.292  252.129   30.495  145.696   11.867  147.220   9.0799 -1.524185 14.94187 
1 1 1   -9   26   16 o  249.492   8.3151  721.945   47.491  715.062   72.879  727.026   62.610  246.253   12.956  249.287   10.983 -3.034775 16.98431 
1 1 1   -9   26   17 o  117.402   7.0594  159.967   18.912  158.516   32.135  160.735   23.392  115.424   12.335  117.296   8.7625 -1.872002 15.13094 
1 1 1   -9   26   18 o  142.161   11.835  239.846   38.219  239.846   38.219   0.0000   0.0000  142.161   11.835  ?   ?  0.000000 11.83457 
1 1 1   -9   26   19 o  129.993   8.8371  198.077   26.178   0.0000   0.0000  198.077   26.178  ?   ?   129.993   8.8371 0.000000 8.837131 
1 1 1   -9   26   20 o   58.421   7.5059   40.324   9.8204   19.146   18.363   48.807   11.622   42.108   15.045   64.224   8.0717 -22.11587 17.07386 
1 1 1   -9   26   21 o   69.723   7.0881   57.109   11.172   63.587   20.510   54.376   13.322   71.764   12.943   67.570   8.8098 4.193703 15.65664 
1 1 1   -9   26   22 o   19.567   7.5857   2.8951   4.8576   13.808   12.119   0.8064   5.3022   35.297   12.255   18.194   7.6050 17.10345 14.42314 
1 1 1   -9   27    1 o  132.973   6.4429  203.744   19.582  210.324   29.166  198.343   26.422  134.698   9.5063  130.885   8.8582 3.812912 12.99378 
1 1 1   -9   27    2 o  392.664   10.430  1782.43   93.801  1784.66  135.204  1780.37  130.244  391.093   15.109  390.867   14.561 0.2260132 20.98319 
1 1 1   -9   27    3 o  313.175   8.9997  1131.80   64.545  1113.63   93.829  1148.12   88.930  309.436   13.258  314.496   12.359 -5.059906 18.12492 
1 1 1   -9   27    4 o   77.474   10.390   70.560   17.988   70.560   17.988   0.0000   0.0000   77.474   10.390  ?   ?  0.000000 10.38953 
1 1 1   -9   27    5 o  263.688   12.125  807.644   73.097  807.644   73.097   0.0000   0.0000  263.688   12.125  ?   ?  0.000000 12.12481 
1 1 1   -9   27    6 o   68.440   10.766   55.459   16.333   55.459   16.333   0.0000   0.0000   68.440   10.766  ?   ?  0.000000 10.76554 
1 1 1   -9   27    7 f  336.575   9.5141  1309.29   73.335  1259.95  106.911  1353.14  100.783  328.489   14.231  340.989   12.916 -12.49994 19.21840 
1 1 1   -9   27    8 o  160.811   6.8179  298.153   25.077  282.928   37.952  309.952   33.410  155.977   10.678  163.630   8.9407 -7.652847 13.92693 
1 1 1   -9   27    9 o  239.134   7.8003  659.839   42.704  706.563   63.669  621.631   57.575  246.581   11.293  231.369   10.886 15.21237 15.68547 
1 1 1   -9   27   10 o  242.866   8.1277  681.138   45.188  596.224   67.326  750.747   60.958  225.863   13.059  254.373   10.476 -28.51050 16.74127 
1 1 1   -9   27   11 o  327.207   12.935  1250.62   96.833   0.0000   0.0000  1250.62   96.833  ?   ?   327.207   12.935 0.000000 12.93480 
1 1 1   -9   27   12 o  122.059   8.9527  173.253   24.877   0.0000   0.0000  173.253   24.877  ?   ?   122.059   8.9527 0.000000 8.952721 
1 1 1   -9   27   13 o   42.415   9.3193   21.650   8.8136   30.593   15.037   16.970   10.878   50.190   12.975   38.010   11.503 12.18025 17.33963 
1 1 1   -9   27   14 o  125.961   7.0526  183.734   20.284  140.293   32.428  211.655   25.997  108.498   13.316  134.935   8.4468 -26.43639 15.76938 
1 1 1   -9   27   15 o  203.292   7.6351  478.932   35.519  502.969   55.446  462.201   46.257  206.819   11.743  198.862   10.181 7.957062 15.54140 
1 1 1   -9   27   16 o   88.946   13.183   95.487   26.068   95.487   26.068   0.0000   0.0000   88.946   13.183  ?   ?  0.000000 13.18282 
1 1 1   -9   27   17 o   79.567   7.0785   73.908   12.777   98.476   22.408   62.074   15.552   90.912   10.974   72.276   9.6256 18.63576 14.59704 
1 1 1   -9   27   18 o   58.920   14.516   43.386   19.477   43.386   19.477   0.0000   0.0000   58.920   14.516  ?   ?  0.000000 14.51570 
1 1 1   -9   27   19 o   26.168   8.7274   7.6035   6.1375  -2.0273   13.180   10.270   6.9353   26.351   11.516   29.640   9.2249 -3.289341 14.75515 
1 1 1   -9   27   20 o   0.0000   0.0000  -7.2212   1.8072 -10.0744   10.132  -7.1275   1.8366   19.279   9.0481   0.0000   0.0000 19.27935 9.048075 
1 1 1   -9   27   21 o   78.164   13.045   75.677   22.552   75.677   22.552   0.0000   0.0000   78.164   13.045  ?   ?  0.000000 13.04535 
1 1 1   -9   27   22 o   25.137   10.974  -1.4706   11.940  -1.4706   11.940   0.0000   0.0000   25.137   10.974  ?   ?  0.000000 10.97367 
1 1 1   -9   28    1 o  195.813   7.1417  441.815   32.005  461.328   47.148  425.140   43.585  199.528   10.343  191.599   9.9573 7.929489 14.35699 
1 1 1   -9   28    2 o  169.164   6.8545  329.762   26.527  350.520   39.470  312.663   35.824  173.915   9.9413  164.295   9.5526 9.620468 13.78699 
1 1 1   -9   28    3 o  125.894   9.9200  184.230   28.398  184.230   28.398   0.0000   0.0000  125.894   9.9200  ?   ?  0.000000 9.919995 
1 1 1   -9   28    4 o  338.356   9.4781  1323.13   73.446  1313.34  106.701  1331.95  101.250  335.518   13.903  338.229   13.083 -2.711487 19.09040 
1 1 1   -9   28    5 o  295.308   8.6903  1007.00   58.767  1044.57   85.996  974.085   80.496  299.583   12.549  289.415   12.160 10.16718 17.47411 
1 1 1   -9   28    6 o  121.043   10.063  170.618   27.672  170.618   27.672   0.0000   0.0000  121.043   10.063  ?   ?  0.000000 10.06337 
1 1 1   -9   28    7 o  109.543   9.9480  139.939   24.710  139.939   24.710   0.0000   0.0000  109.543   9.9480  ?   ?  0.000000 9.948038 
1 1 1   -9   28    8 o  245.499   7.9926  695.877   44.922  678.165   66.471  710.768   60.947  241.237   12.058  247.387   10.773 -6.150070 16.16906 
1 1 1   -9   28    9 o  288.849   8.8093  965.021   58.265  882.682   85.664  1035.90   79.480  274.503   13.656  298.286   11.646 -23.78296 17.94723 
1 1 1   -9   28   10 o  329.086   9.5008  1255.27   71.600  1211.24  105.178  1293.30   97.745  320.994   14.329  332.517   12.847 -11.52280 19.24505 
1 1 1   -9   28   11 f  100.120   7.1631  116.218   16.332  137.731   27.019  103.832   20.501  108.257   11.042   94.156   9.6338 14.10136 14.65365 
1 1 1   -9   28   12 o  138.848   9.1009  224.461   28.809   0.0000   0.0000  224.461   28.809  ?   ?   138.848   9.1009 0.000000 9.100931 
1 1 1   -9   28   13 o   72.786   9.3652   62.530   15.265   0.0000   0.0000   62.530   15.265  ?   ?    72.786   9.3652 0.000000 9.365154 
1 1 1   -9   28   14 o   39.076   9.4622   18.482   8.3850   20.708   15.024   17.475   10.105   42.254   13.631   38.182   10.967 4.072193 17.49516 
1 1 1   -9   28   15 o  129.971   7.0323  196.125   20.875  180.730   33.627  205.777   26.626  123.224   12.058  132.667   8.8046 -9.443428 14.93063 
1 1 1   -9   28   16 o  147.102   7.0633  251.380   23.749  318.657   38.986  211.681   29.947  164.437   10.395  134.112   9.8086 30.32452 14.29228 
1 1 1   -9   28   17 f   52.547   7.8854   32.825   9.2061   35.942   16.712   31.466   11.031   53.741   13.566   50.973   9.7955 2.767536 16.73285 
1 1 1   -9   28   19 f   67.333   7.0022   53.305   10.651   57.680   19.888   51.546   12.612   68.092   13.218   65.794   8.5645 2.298019 15.74994 
1 1 1   -9   28   20 o   69.865   6.9750   57.430   11.022   77.351   20.651   49.494   13.034   79.566   11.668   64.210   9.1103 15.35612 14.80352 
1 1 1   -9   28   21 o   44.094   7.9244   23.475   7.7158   20.465   14.935   24.571   9.0117   41.274   13.609   44.838   9.0790 -3.563755 16.35941 
1 1 1   -9   28   22 o   55.393   15.172   39.976   19.831   39.976   19.831   0.0000   0.0000   55.393   15.172  ?   ?  0.000000 15.17242 
1 1 1   -9   28   23 o   34.933   12.570   13.331   12.842   13.331   12.842   0.0000   0.0000   34.933   12.570  ?   ?  0.000000 12.56967 
1 1 1   -9   29    1 o  291.111   8.5857  978.483   57.235  996.677   83.020  962.003   79.013  292.659   12.402  287.649   12.009 5.009583 17.26345 
1 1 1   -9   29    2 o   54.997   11.017   36.265   13.406   36.265   13.406   0.0000   0.0000   54.997   11.017  ?   ?  0.000000 11.01725 
1 1 1   -9   29    3 o  133.415   6.5896  205.335   20.092  215.951   30.102  196.807   26.981  136.332   9.6949  130.226   9.0950 6.105637 13.29318 
1 1 1   -9   29    4 o  165.768   9.3031  318.567   35.211   0.0000   0.0000  318.567   35.211  ?   ?   165.768   9.3031 0.000000 9.303086 
1 1 1   -9   29    5 f  264.364   8.2161  807.176   49.733  823.845   73.126  792.831   67.837  265.943   12.026  261.104   11.360 4.838470 16.54307 
1 1 1   -9   29    6 f  245.551   7.9530  696.295   44.710  701.188   66.098  692.167   60.703  245.329   11.787  244.035   10.878 1.294601 16.03977 
1 1 1   -9   29    7 o  139.326   10.199  226.179   32.350  226.179   32.350   0.0000   0.0000  139.326   10.199  ?   ?  0.000000 10.19899 
1 1 1   -9   29    8 o  213.022   11.301  529.377   54.992  529.377   54.992   0.0000   0.0000  213.022   11.301  ?   ?  0.000000 11.30145 
1 1 1   -9   29    9 o   58.643   7.9819   40.448   10.452   14.316   15.127   64.320   14.459   37.891   13.641   74.066   8.6799 -36.17510 16.16884 
1 1 1   -9   29   10 o  126.430   6.9415  184.991   20.041  181.294   31.573  187.485   25.937  124.204   11.209  126.877   8.9752 -2.672928 14.35971 
1 1 1   -9   29   11 o  180.818   7.3456  378.493   30.385  397.323   47.318  365.281   39.637  184.058   11.268  176.945   9.8100 7.113510 14.94024 
1 1 1   -9   29   12 o  210.582   7.7477  514.239   37.338  495.766   57.168  527.983   49.308  205.004   12.220  212.507   10.151 -7.502975 15.88601 
1 1 1   -9   29   13 o   81.072   9.1852   77.506   16.771   0.0000   0.0000   77.506   16.771  ?   ?    81.072   9.1852 0.000000 9.185167 
1 1 1   -9   29   14 o  248.736   11.129  729.620   63.301   0.0000   0.0000  729.620   63.301  ?   ?   248.736   11.129 0.000000 11.12939 
1 1 1   -9   29   15 o  124.320   6.8606  179.686   19.477  197.347   31.685  168.960   24.693  128.997   10.814  119.914   9.0493 9.083099 14.10076 
1 1 1   -9   29   16 o  125.920   6.9477  184.639   19.978  232.513   33.869  159.093   24.741  139.947   10.637  116.098   9.3755 23.84917 14.17876 
1 1 1   -9   29   17 o  143.946   6.9520  241.441   22.873  284.737   37.343  215.445   28.936  154.732   10.592  135.036   9.4062 19.69513 14.16541 
1 1 1   -9   29   18 o   33.841   8.4794   13.950   6.5642   12.334   16.520   14.252   7.1531   36.752   14.056   34.197   9.0027 2.554737 16.69203 
1 1 1   -9   29   19 o   24.097   10.590  -2.1806   11.287  -2.1806   11.287   0.0000   0.0000   24.097   10.590  ?   ?  0.000000 10.59021 
1 1 1   -9   29   20 o   41.616   8.4470   21.104   7.7830   8.0137   15.348   25.635   9.0301   33.225   13.296   45.846   8.9131 -12.62128 16.00668 
1 1 1   -9   30    2 o   84.178   6.7014   82.103   12.825   89.641   19.357   76.205   17.123   87.469   9.8228   80.635   9.4419 6.834747 13.62482 
1 1 1   -9   30    3 o  166.439   9.3744  321.430   35.624   0.0000   0.0000  321.430   35.624  ?   ?   166.439   9.3744 0.000000 9.374373 
1 1 1   -9   30    4 o   92.242   6.5806   98.476   13.824  122.965   21.044   79.886   18.335  102.736   9.0267   82.475   9.8950 20.26150 13.39370 
1 1 1   -9   30    5 o  184.673   7.1429  393.806   30.183  390.970   45.049  396.116   40.657  183.151   10.777  184.661   9.6376 -1.510284 14.45785 
1 1 1   -9   30    6 o  153.708   6.8127  272.887   23.946  280.159   36.117  267.184   31.987  155.018   10.220  151.604   9.2478 3.414215 13.78309 
1 1 1   -9   30    7 o  131.944   9.2593  202.756   27.829   0.0000   0.0000  202.756   27.829  ?   ?   131.944   9.2593 0.000000 9.259271 
1 1 1   -9   30    8 o   58.275   11.019   40.843   14.181   40.843   14.181   0.0000   0.0000   58.275   11.019  ?   ?  0.000000 11.01853 
1 1 1   -9   30    9 o  131.996   10.692  204.541   32.078  204.541   32.078   0.0000   0.0000  131.996   10.692  ?   ?  0.000000 10.69231 
1 1 1   -9   30   10 o  111.850   7.0023  145.167   17.864  140.649   28.326  148.150   23.020  108.965   11.513  112.558   8.9961 -3.592979 14.61128 
1 1 1   -9   30   11 o   92.425   7.2284   99.488   15.194  135.884   26.853   82.348   18.427  107.081   11.100   83.444   9.8210 23.63670 14.82084 
1 1 1   -9   30   12 o   40.664   15.068   16.156   18.656   16.156   18.656   0.0000   0.0000   40.664   15.068  ?   ?  0.000000 15.06822 
1 1 1   -9   30   13 o  191.206   9.8546  429.634   43.050   0.0000   0.0000  429.634   43.050  ?   ?   191.206   9.8546 0.000000 9.854552 
1 1 1   -9   30   14 o  191.270   9.8632  430.971   43.102   0.0000   0.0000  430.971   43.102  ?   ?   191.270   9.8632 0.000000 9.863189 
1 1 1   -9   30   15 o   77.172   6.8841   69.709   12.051   92.843   20.910   58.203   14.747   88.040   10.571   69.790   9.4606 18.25002 14.18645 
1 1 1   -9   30   16 o   67.672   7.2532   53.934   11.077   44.377   20.821   57.706   13.082   59.012   15.274   69.733   8.3491 -10.72164 17.40682 
1 1 1   -9   30   17 o  118.863   6.8742  165.076   18.651  201.134   31.319  145.262   23.217  129.602   10.635  110.622   9.2396 18.97987 14.08808 
1 1 1   -9   30   18 o   58.551   9.3492   41.496   12.127   0.0000   0.0000   41.496   12.127  ?   ?    58.551   9.3492 0.000000 9.349155 
1 1 1   -9   30   19 o   75.566   13.517   72.056   22.556   72.056   22.556   0.0000   0.0000   75.566   13.517  ?   ?  0.000000 13.51683 
1 1 1   -9   30   21 o   39.631   13.704   18.597   15.147   18.597   15.147   0.0000   0.0000   39.631   13.704  ?   ?  0.000000 13.70393 
1 1 1   -9   31    1 o  150.215   9.1569  262.089   31.383   0.0000   0.0000  262.089   31.383  ?   ?   150.215   9.1569 0.000000 9.156870 
1 1 1   -9   31    2 o  279.460   11.757  911.725   75.151   0.0000   0.0000  911.725   75.151  ?   ?   279.460   11.757 0.000000 11.75676 
1 1 1   -9   31    3 o  284.275   8.5764  935.784   55.827  939.192   81.444  932.763   76.674  283.150   12.578  282.512   11.865 0.6380005 17.29180 
1 1 1   -9   31    4 o  114.811   6.6417  152.474   17.406  142.030   26.138  160.796   23.332  110.039   10.488  117.536   8.7215 -7.497032 13.64080 
1 1 1   -9   31    5 f  110.333   6.7449  140.944   16.979  119.641   25.397  158.158   22.830  100.695   11.191  116.551   8.6054 -15.85636 14.11703 
1 1 1   -9   31    6 o   20.108   8.4448   0.6763   6.5847   4.1777   8.1309  -5.9963   11.224   24.822   9.7584   22.492   10.173 2.329473 14.09663 
1 1 1   -9   31    7 o   66.893   7.7056   52.453   11.601   66.449   16.309   38.122   16.504   74.964   9.7190   55.808   13.122 19.15585 16.32955 
1 1 1   -9   31    8 o  223.764   7.8157  580.886   40.030  579.047   59.376  582.420   54.200  221.760   11.721  222.927   10.636 -1.167252 15.82781 
1 1 1   -9   31    9 o  119.645   10.639  168.970   28.876  168.970   28.876   0.0000   0.0000  119.645   10.639  ?   ?  0.000000 10.63883 
1 1 1   -9   31   10 o  101.543   7.3315  120.163   16.951   87.250   27.095  141.331   21.729   84.290   14.548  109.815   8.7026 -25.52479 16.95205 
1 1 1   -9   31   11 o   97.498   7.0065  110.762   15.556  165.767   26.894   83.107   19.070  118.484   9.9944   83.574   10.162 34.91022 14.25324 
1 1 1   -9   31   12 o   65.727   7.7680   50.948   11.479   80.541   21.935   39.788   13.470   81.523   12.104   57.239   10.658 24.28437 16.12724 
1 1 1   -9   31   13 o  204.322   7.5830  486.915   35.457  540.494   54.760  448.235   46.527  213.115   11.248  194.508   10.473 18.60638 15.36926 
1 1 1   -9   31   14 o   79.329   8.6651   74.601   15.502   0.0000   0.0000   74.601   15.502  ?   ?    79.329   8.6651 0.000000 8.665120 
1 1 1   -9   31   15 o   90.828   8.6381   97.706   17.770   0.0000   0.0000   97.706   17.770  ?   ?    90.828   8.6381 0.000000 8.638058 
1 1 1   -9   31   16 o   17.505   7.5621  -0.4993   5.5488   2.5510   10.734  -1.6117   6.4822   26.143   10.865   18.185   8.0076 7.957371 13.49741 
1 1 1   -9   31   17 o   53.844   8.4441   34.922   10.080   63.330   19.598   24.703   11.754   71.302   12.442   44.444   11.462 26.85800 16.91739 
1 1 1   -9   31   18 o   45.181   8.3694   24.813   8.3495   39.808   15.443   18.620   9.9252   56.134   12.338   38.728   10.783 17.40632 16.38583 
1 1 1   -9   31   19 o   51.051   15.207   33.953   19.125   33.953   19.125   0.0000   0.0000   51.051   15.207  ?   ?  0.000000 15.20736 
1 1 1   -9   31   20 o   38.012   13.487   16.572   14.732   16.572   14.732   0.0000   0.0000   38.012   13.487  ?   ?  0.000000 13.48697 
1 1 1   -9   32    1 o  192.589   9.9213  432.177   43.655   0.0000   0.0000  432.177   43.655  ?   ?   192.589   9.9213 0.000000 9.921343 
1 1 1   -9   32    2 o  125.576   9.0650  183.869   25.920   0.0000   0.0000  183.869   25.920  ?   ?   125.576   9.0650 0.000000 9.064965 
1 1 1   -9   32    3 o  169.608   9.5324  335.430   36.914   0.0000   0.0000  335.430   36.914  ?   ?   169.608   9.5324 0.000000 9.532403 
1 1 1   -9   32    4 o  102.527   6.6502  121.872   15.546  119.743   23.381  123.559   20.813  100.839   10.257  102.776   8.9222 -1.937439 13.59454 
1 1 1   -9   32    5 o   49.417   8.9956   29.242   9.8155   25.485   13.338   33.679   14.496   45.764   12.406   52.494   12.268 -6.729958 17.44706 
1 1 1   -9   32    6 o  197.146   7.5294  450.975   33.966  406.378   49.972  489.272   46.308  185.479   11.814  204.462   9.9093 -18.98259 15.41955 
1 1 1   -9   32    7 o  127.014   7.1813  187.478   20.825  145.446   31.411  220.440   27.816  110.169   12.668  137.280   8.8865 -27.11130 15.47382 
1 1 1   -9   32    8 o  119.776   6.9764  166.789   19.073  149.633   28.860  180.091   25.413  112.103   11.388  123.908   9.0082 -11.80529 14.52021 
1 1 1   -9   32    9 o  134.995   7.0065  211.908   21.609  206.623   32.539  216.077   28.902  131.991   10.849  135.570   9.3571 -3.579422 14.32710 
1 1 1   -9   32   10 o   76.791   12.463   71.893   21.188   71.893   21.188   0.0000   0.0000   76.791   12.463  ?   ?  0.000000 12.46253 
1 1 1   -9   32   11 o   41.478   10.210   21.084   9.6424   20.927   16.516   21.165   11.877   42.491   14.319   41.590   11.872 0.9010429 18.59985 
1 1 1   -9   32   12 o  128.122   6.9874  191.504   20.445  261.124   34.072  152.331   25.558  148.337   10.079  113.184   9.9514 35.15309 14.16420 
1 1 1   -9   32   13 o   63.720   7.3940   47.978   10.601   63.836   17.832   39.311   13.183   72.439   11.090   56.713   10.527 15.72606 15.29120 
1 1 1   -9   32   14 f   80.844   7.1528   76.840   13.120   86.823   21.761   71.139   16.444   84.382   11.553   77.022   9.5155 7.360184 14.96681 
1 1 1   -9   32   15 o   51.819   10.248   33.040   11.742   0.0000   0.0000   33.040   11.742  ?   ?    51.819   10.248 0.000000 10.24769 
1 1 1   -9   32   16 o   62.771   7.5324   46.856   10.623   59.776   18.232   40.216   13.071   69.360   11.894   57.180   10.352 12.18053 15.76857 
1 1 1   -9   32   17 o   30.638   9.7379   11.127   7.6889   26.983   16.819   6.9380   8.6452   46.108   14.368   27.214   10.223 18.89384 17.63386 
1 1 1   -9   32   18 f   36.669   13.297   14.809   14.404   14.809   14.404   0.0000   0.0000   36.669   13.297  ?   ?  0.000000 13.29666 
1 1 1   -9   32   19 o   73.833   14.805   71.234   24.185   71.234   24.185   0.0000   0.0000   73.833   14.805  ?   ?  0.000000 14.80487 
1 1 1   -9   33    1 o   9.2244   4.6510 -14.7939   4.5855 -12.5276   6.3738 -17.2255   6.6022   12.956   6.3477   11.980   5.9732 0.9754801 8.716224 
1 1 1   -9   33    2 o  156.768   6.9410  284.800   24.883  232.089   36.656  329.849   33.887  140.119   11.513  168.187   8.8198 -28.06863 14.50302 
1 1 1   -9   33    3 o   65.057   10.003   50.549   14.441   0.0000   0.0000   50.549   14.441  ?   ?    65.057   10.003 0.000000 10.00305 
1 1 1   -9   33    4 o   91.473   10.003   99.025   20.635   0.0000   0.0000   99.025   20.635  ?   ?    91.473   10.003 0.000000 10.00316 
1 1 1   -9   33    5 o  112.842   6.8323  148.018   17.591  158.011   25.531  138.986   24.272  115.801   9.7066  108.508   9.8655 7.292984 13.84004 
1 1 1   -9   33    6 o   30.703   10.613   10.141   9.0846   0.7554   13.922   17.101   11.989   28.521   12.142   38.190   12.162 -9.669575 17.18567 
1 1 1   -9   33    7 o   64.289   8.3127   48.959   11.965   76.775   18.962   30.559   15.422   80.076   10.589   49.659   13.287 30.41715 16.99021 
1 1 1   -9   33    8 o  157.944   7.1960  290.562   25.987  281.549   39.089  297.700   34.787  153.765   11.165  158.905   9.5943 -5.139435 14.72120 
1 1 1   -9   33    9 o   71.742   7.6534   60.652   12.393   71.780   18.719   51.967   16.537   77.126   10.890   65.229   11.478 11.89715 15.82159 
1 1 1   -9   33   10 o   69.070   13.048   59.196   19.904   59.196   19.904   0.0000   0.0000   69.070   13.048  ?   ?  0.000000 13.04838 
1 1 1   -9   33   11 o   56.222   14.524   40.204   18.851   40.204   18.851   0.0000   0.0000   56.222   14.524  ?   ?  0.000000 14.52398 
1 1 1   -9   33   12 o   76.393   7.8171   69.019   13.497   58.512   23.403   74.256   16.521   67.434   15.468   78.770   9.3302 -11.33562 18.06442 
1 1 1   -9   33   13 o   58.906   7.9965   41.443   10.520   33.041   17.644   46.078   13.104   50.877   14.453   61.664   9.5806 -10.78624 17.33965 
1 1 1   -9   33   14 o   81.917   7.2762   79.203   13.522   56.783   21.810   93.201   17.234   66.321   14.729   88.425   8.6106 -22.10433 17.06121 
1 1 1   -9   33   15 o   67.231   9.5643   54.881   14.325   0.0000   0.0000   54.881   14.325  ?   ?    67.231   9.5643 0.000000 9.564268 
1 1 1   -9   33   16 o   16.536   7.4609  -2.8854   5.9949   0.0000   0.0000  -2.8854   5.9949  ?   ?    16.536   7.4609 0.000000 7.460902 
1 1 1   -9   33   17 o   61.269   15.585   50.042   21.939   50.042   21.939   0.0000   0.0000   61.269   15.585  ?   ?  0.000000 15.58544 
1 1 1   -9   33   18 o   95.097   12.838  114.110   27.273  114.110   27.273   0.0000   0.0000   95.097   12.838  ?   ?  0.000000 12.83789 
1 1 1   -9   34    1 o  127.627   6.7656  189.186   19.724  158.085   29.249  215.123   26.711  115.286   11.208  135.574   8.6394 -20.28799 14.15155 
1 1 1   -9   34    2 o   87.499   6.8553   89.273   13.641   86.735   20.459   91.304   18.303   85.208   10.710   87.903   9.2200 -2.695068 14.13173 
1 1 1   -9   34    3 o   66.191   8.0081   51.731   11.905   30.773   16.286   75.778   17.445   49.840   13.788   79.817   9.7353 -29.97692 16.87883 
1 1 1   -9   34    4 o   44.530   9.7730   24.162   9.7022   11.820   13.075   39.287   14.474   34.511   12.644   56.617   11.544 -22.10555 17.12123 
1 1 1   -9   34    5 o  161.536   9.7720  308.009   36.018   0.0000   0.0000  308.009   36.018  ?   ?   161.536   9.7720 0.000000 9.771956 
1 1 1   -9   34    6 o  107.725   7.0877  135.528   17.406  134.076   26.451  136.636   23.116  105.755   11.075  107.389   9.4872 -1.633759 14.58261 
1 1 1   -9   34    7 o  109.751   7.1925  140.855   17.997  132.649   27.049  147.372   24.106  104.924   11.430  111.457   9.5258 -6.532242 14.87913 
1 1 1   -9   34    8 o   43.689   9.9017   23.428   9.6870   24.847   15.129   22.441   12.611   44.877   13.562   42.646   12.253 2.230457 18.27710 
1 1 1   -9   34    9 o   85.463   7.3401   85.882   14.241   73.036   21.276   96.310   19.169   76.932   12.492   89.827   9.4503 -12.89503 15.66389 
1 1 1   -9   34   10 o   91.902   7.4134   99.372   15.486   90.303   24.588  105.335   19.937   85.363   12.973   93.926   9.3847 -8.563225 16.01136 
1 1 1   -9   34   11 o  125.363   11.442  190.794   32.521  190.794   32.521   0.0000   0.0000  125.363   11.442  ?   ?  0.000000 11.44192 
1 1 1   -9   34   12 o   56.680   15.353   41.925   20.438   41.925   20.438   0.0000   0.0000   56.680   15.353  ?   ?  0.000000 15.35263 
1 1 1   -9   34   13 o  119.152   12.402  175.561   33.380  175.561   33.380   0.0000   0.0000  119.152   12.402  ?   ?  0.000000 12.40156 
1 1 1   -9   34   14 o   75.917   7.2965   68.341   12.542   59.239   20.653   73.660   15.787   67.865   13.746   78.199   8.9686 -10.33318 16.41343 
1 1 1   -9   34   15 o   15.299   7.1447  -5.6700   6.1888   0.0000   0.0000  -5.6700   6.1888  ?   ?    15.299   7.1447 0.000000 7.144746 
1 1 1   -9   34   17 o   59.805   14.720   47.514   20.043   47.514   20.043   0.0000   0.0000   59.805   14.720  ?   ?  0.000000 14.72024 
1 1 1   -9   35    1 o   99.574   9.9791  117.916   22.472  117.916   22.472   0.0000   0.0000   99.574   9.9791  ?   ?  0.000000 9.979125 
1 1 1   -9   35    2 o  102.345   7.0409  122.367   16.419  101.253   23.209  143.521   23.230   91.671   11.282  110.143   9.2867 -18.47222 14.61222 
1 1 1   -9   35    3 o   53.039   8.8643   33.847   10.398   27.487   14.204   41.189   15.263   47.003   12.827   57.731   11.927 -10.72882 17.51558 
1 1 1   -9   35    4 o  101.590   7.1532  120.811   16.553  150.045   24.922   97.738   22.141  112.310   9.7774   90.034   10.953 22.27576 14.68181 
1 1 1   -9   35    5 o   52.523   10.027   33.673   11.633   3.2844   17.055   60.107   15.907   32.257   13.571   70.575   10.121 -38.31818 16.93000 
1 1 1   -9   35    6 o  138.316   9.5708  227.343   30.160   0.0000   0.0000  227.343   30.160  ?   ?   138.316   9.5708 0.000000 9.570758 
1 1 1   -9   35    7 o  110.671   9.7022  146.258   24.366   0.0000   0.0000  146.258   24.366  ?   ?   110.671   9.7022 0.000000 9.702170 
1 1 1   -9   35    8 o   34.891   10.643   14.703   9.2874   6.4837   13.584   21.918   12.727   31.045   12.479   42.028   12.377 -10.98282 17.57568 
1 1 1   -9   35    9 o   40.823   10.221   20.676   9.5423   3.1974   13.713   37.087   13.287   29.227   12.224   54.671   10.983 -25.44389 16.43384 
1 1 1   -9   35   10 o   33.452   10.488   13.436   8.9470   8.3501   14.145   16.828   11.551   32.457   12.837   37.308   11.944 -4.851566 17.53415 
1 1 1   -9   35   11 o  100.642   7.3265  119.584   16.788  117.956   27.106  120.598   21.382   97.385   12.424  100.131   9.4259 -2.745926 15.59512 
1 1 1   -9   35   12 o   65.769   15.180   57.029   22.424   57.029   22.424   0.0000   0.0000   65.769   15.180  ?   ?  0.000000 15.18045 
1 1 1   -9   35   13 o   39.466   11.223   19.572   10.634  -2.0300   18.121   30.918   13.133   30.278   13.358   49.277   11.785 -18.99923 17.81345 
1 1 1   -9   35   14 o   26.017   9.8812   6.1686   8.1279   0.0000   0.0000   6.1686   8.1279  ?   ?    26.017   9.8812 0.000000 9.881219 
1 1 1   -9   35   15 o   44.173   13.591   25.076   15.104   25.076   15.104   0.0000   0.0000   44.173   13.591  ?   ?  0.000000 13.59091 
1 1 1   -9   36    1 o   65.787   10.686   52.733   15.563   52.733   15.563   0.0000   0.0000   65.787   10.686  ?   ?  0.000000 10.68600 
1 1 1   -9   36    2 o   68.101   10.650   56.466   16.082   56.466   16.082   0.0000   0.0000   68.101   10.650  ?   ?  0.000000 10.64955 
1 1 1   -9   36    3 o   58.144   9.0088   40.765   11.620   48.208   17.325   34.680   15.666   62.067   12.607   52.375   13.086 9.691360 18.17078 
1 1 1   -9   36    4 o   37.980   10.436   17.781   9.3654   15.357   13.238   20.211   13.251   36.863   12.808   40.690   12.765 -3.827610 18.08256 
1 1 1   -9   36    5 o  104.924   7.1346  129.312   17.059  145.359   25.857  116.944   22.700  109.838   10.392   98.520   10.198 11.31812 14.56051 
1 1 1   -9   36    6 o   86.701   7.5022   88.802   14.765  100.263   22.100   79.563   19.843   90.775   10.833   80.660   11.019 10.11519 15.45258 
1 1 1   -9   36    7 o   47.200   12.992   28.349   14.500   0.0000   0.0000   28.349   14.500  ?   ?    47.200   12.992 0.000000 12.99185 
1 1 1   -9   36    8 o   87.562   7.5484   90.819   15.004   94.747   23.270   88.023   19.630   87.437   11.919   85.046   10.277 2.391251 15.73759 
1 1 1   -9   36    9 o   57.353   8.3766   39.720   10.689   38.841   16.682   40.332   13.922   54.854   13.386   56.803   11.089 -1.948742 17.38268 
1 1 1   -9   36   10 o   61.241   8.2446   45.197   11.281   47.320   17.212   43.598   14.937   60.812   12.754   58.863   11.482 1.948910 17.16105 
1 1 1   -9   36   11 o   63.456   8.9873   48.967   12.708   30.288   20.498   60.630   16.197   48.277   15.944   70.103   10.393 -21.82572 19.03249 
1 1 1   -9   36   12 o   28.243   10.553   7.8233   9.1878   12.230   14.943   5.1452   11.650   35.035   13.376   28.295   11.491 6.740585 17.63388 
1 1 1   -9   36   13 o   56.116   15.617   42.499   20.824   42.499   20.824   0.0000   0.0000   56.116   15.617  ?   ?  0.000000 15.61695 
1 1 1   -9   36   14 o   30.217   11.951   7.5327   12.261   7.5327   12.261   0.0000   0.0000   30.217   11.951  ?   ?  0.000000 11.95105 
1 1 1   -9   36   15 o   64.418   14.015   55.108   20.107   55.108   20.107   0.0000   0.0000   64.418   14.015  ?   ?  0.000000 14.01529 
1 1 1   -9   37    1 o  117.460   6.9867  161.910   18.728  160.365   26.898  163.364   26.091  115.359   10.279  116.672   9.8469 -1.312241 14.23427 
1 1 1   -9   37    2 f   61.770   12.429   48.018   16.990   48.018   16.990   0.0000   0.0000   61.770   12.429  ?   ?  0.000000 12.42917 
1 1 1   -9   37    3 o   46.500   13.316   27.508   14.919   27.508   14.919   0.0000   0.0000   46.500   13.316  ?   ?  0.000000 13.31628 
1 1 1   -9   37    4 o   74.155   7.8444   65.481   13.133   71.922   19.905   60.515   17.477   76.077   11.795   69.893   11.293 6.184639 16.32918 
1 1 1   -9   37    5 o   54.967   9.1461   36.864   11.120   18.698   16.788   51.065   14.843   40.272   14.386   64.397   10.410 -24.12444 17.75722 
1 1 1   -9   37    6 o   43.141   12.534   23.615   13.129   0.0000   0.0000   23.615   13.129  ?   ?    43.141   12.534 0.000000 12.53416 
1 1 1   -9   37    7 o   26.997   10.222   6.7483   8.6824   19.509   13.998  -1.2303   11.069   39.857   13.177   24.117   10.546 15.73975 16.87745 
1 1 1   -9   37    8 o   91.357   10.362  102.281   21.319   0.0000   0.0000  102.281   21.319  ?   ?    91.357   10.362 0.000000 10.36235 
1 1 1   -9   37    9 o   19.774   8.7350  -1.8202   7.7712  -9.5999   10.496   7.6170   11.561   19.694   9.2320   29.836   11.664 -10.14196 14.87523 
1 1 1   -9   37   10 o   45.923   10.283   26.534   10.556   14.307   14.632   39.804   15.243   36.164   13.355   55.643   12.280 -19.47842 18.14223 
1 1 1   -9   37   11 o   58.633   9.5654   42.404   12.414   25.114   19.806   53.593   15.933   44.670   15.656   65.378   11.022 -20.70806 19.14711 
1 1 1   -9   37   12 o   50.400   10.508   32.063   11.746   45.658   18.966   23.603   14.961   58.516   14.269   42.811   13.581 15.70501 19.69880 
1 1 1   -9   37   13 o   82.392   14.341   89.811   26.103   89.811   26.103   0.0000   0.0000   82.392   14.341  ?   ?  0.000000 14.34085 
1 1 1   -9   37   14 o   75.080   13.112   73.731   21.748   73.731   21.748   0.0000   0.0000   75.080   13.112  ?   ?  0.000000 13.11237 
1 1 1   -9   38    1 o  113.835   7.2203  153.019   18.745  151.928   27.838  153.924   25.355  111.284   11.058  112.738   9.9114 -1.454071 14.84986 
1 1 1   -9   38    2 f  105.224   7.1689  130.846   17.190  135.411   25.246  126.901   23.470  105.219   10.611  102.096   10.163 3.123772 14.69283 
1 1 1   -9   38    3 o   85.598   11.320   90.909   21.670   90.909   21.670   0.0000   0.0000   85.598   11.320  ?   ?  0.000000 11.32018 
1 1 1   -9   38    4 o   18.409   8.8184 -13.8628   10.633 -13.8628   10.633   0.0000   0.0000   18.409   8.8184  ?   ?  0.000000 8.818353 
1 1 1   -9   38    5 o   74.322   7.9086   66.209   13.268   98.754   19.951   40.401   17.766   89.940   9.8363   55.360   13.994 34.58060 17.10529 
1 1 1   -9   38    6 o   67.915   8.6269   55.908   13.129   57.904   19.333   54.201   17.885   66.952   13.065   65.052   12.446 1.899460 18.04473 
1 1 1   -9   38    7 o   60.523   9.4952   45.111   12.741   39.762   18.013   50.467   18.024   54.685   14.233   62.358   13.029 -7.673325 19.29612 
1 1 1   -9   38    8 o   85.025   7.7652   86.502   14.969  107.835   22.912   70.616   19.772   93.199   10.931   74.646   11.958 18.55301 16.20119 
1 1 1   -9   38    9 o   91.214   10.186  102.454   20.937   0.0000   0.0000  102.454   20.937  ?   ?    91.214   10.186 0.000000 10.18639 
1 1 1   -9   38   10 o   58.663   8.8691   42.214   11.555   52.094   16.932   33.601   15.809   63.709   12.034   50.368   13.442 13.34188 18.04187 
1 1 1   -9   38   11 o   86.591   7.9752   90.318   15.654   76.861   24.886   99.128   20.136   75.507   14.906   89.569   9.9756 -14.06184 17.93626 
1 1 1   -9   38   12 o   68.803   14.563   64.140   22.252   64.140   22.252   0.0000   0.0000   68.803   14.563  ?   ?  0.000000 14.56252 
1 1 1   -9   38   13 o   24.278   11.223  -8.8020   14.683  -8.8020   14.683   0.0000   0.0000   24.278   11.223  ?   ?  0.000000 11.22328 
1 1 1   -9   39    1 o  125.018   7.1881  185.270   20.514  215.111   29.817  158.452   28.267  132.855   9.8605  113.074   11.045 19.78055 14.80643 
1 1 1   -9   39    2 o  100.822   7.6533  121.295   17.557  117.228   25.620  124.895   24.107   96.564   11.820  100.537   10.620 -3.973557 15.89006 
1 1 1   -9   39    3 o   50.493   10.626   32.253   11.910   30.242   16.846   34.262   16.840   47.764   14.284   50.759   14.012 -2.994579 20.00923 
1 1 1   -9   39    4 o   22.297   9.6416  -0.1611   9.0375   9.6217   12.260 -11.8031   13.374   31.553   12.099   22.130   10.389 9.422676 15.94688 
1 1 1   -9   39    5 o   48.598   14.025   31.391   16.489   31.391   16.489   0.0000   0.0000   48.598   14.025  ?   ?  0.000000 14.02491 
1 1 1   -9   39    6 o   59.891   9.8277   44.569   13.026   40.556   18.253   48.734   18.594   54.955   14.339   60.682   13.693 -5.727604 19.82710 
1 1 1   -9   39    7 o   32.550   11.083   12.557   9.8970   3.3747   14.210   21.208   13.792   29.184   12.339   40.693   13.054 -11.50841 17.96271 
1 1 1   -9   39    8 o   79.313   8.1742   76.079   14.650   70.717   21.482   80.739   20.030   73.494   13.237   79.968   11.235 -6.474442 17.36265 
1 1 1   -9   39    9 o   30.261   12.287   6.8307   13.320   0.0000   0.0000   6.8307   13.320  ?   ?    30.261   12.287 0.000000 12.28747 
1 1 1   -9   39   10 f   81.269   11.060   83.772   20.072   0.0000   0.0000   83.772   20.072  ?   ?    81.269   11.060 0.000000 11.06031 
1 1 1   -9   39   11 o   54.163   15.152   41.096   19.548   41.096   19.548   0.0000   0.0000   54.163   15.152  ?   ?  0.000000 15.15229 
1 1 1   -9   39   12 o   44.124   14.934   26.315   17.966   26.315   17.966   0.0000   0.0000   44.124   14.934  ?   ?  0.000000 14.93351 
1 1 1   -9   40    1 o   19.653   9.0574  -6.2352   9.4579 -10.4107   12.551  -0.7496   14.387   21.656   10.133   27.313   11.981 -5.657442 15.69200 
1 1 1   -9   40    2 o   54.215   9.6660   36.698   11.573   54.948   15.662   14.751   17.175   66.062   10.708   37.221   14.308 28.84046 17.87105 
1 1 1   -9   40    3 o   50.392   10.942   32.498   12.278   7.9903   17.501   56.251   17.229   33.741   13.935   66.239   11.778 -32.49771 18.24572 
1 1 1   -9   40    4 o   58.877   9.5427   43.124   12.440   52.589   17.876   34.238   17.321   63.375   12.747   50.264   14.333 13.11131 19.18112 
1 1 1   -9   40    5 o   42.031   11.251   22.868   11.055   22.642   15.613   23.095   15.656   41.762   13.920   42.094   13.936 -0.3321915 19.69683 
1 1 1   -9   40    6 o   18.900   8.9786 -11.5758   10.555 -11.5758   10.555   0.0000   0.0000   18.900   8.9786  ?   ?  0.000000 8.978623 
1 1 1   -9   40    7 o   37.571   11.113   18.187   10.242   18.612   14.990   17.815   14.026   38.558   13.612   37.757   13.179 0.8012810 18.94676 
1 1 1   -9   40    8 o   23.776   9.9321   2.5044   9.0351   10.045   13.713  -3.2802   12.011   32.269   12.677   23.723   10.644 8.546595 16.55295 
1 1 1   -9   40    9 o   21.988   9.3066   1.3866   8.0984   12.446   11.476  -9.5830   11.430   32.753   11.870   20.542   9.6309 12.21121 15.28541 
1 1 1   -9   41    1 o   44.113   14.511   26.117   16.985   0.0000   0.0000   26.117   16.985  ?   ?    44.113   14.511 0.000000 14.51130 
1 1 1   -9   41    2 o   74.401   8.6714   67.918   14.513   60.258   21.002   74.919   20.078   66.543   14.200   76.122   11.895 -9.579010 18.52393 
1 1 1   -9   41    3 o   28.917   10.579   9.1298   9.1471   19.229   11.816  -5.9748   14.450   38.462   12.052   24.974   11.392 13.48803 16.58368 
1 1 1   -9   41    4 o   32.078   12.804   9.3876   14.197   9.3876   14.197   0.0000   0.0000   32.078   12.804  ?   ?  0.000000 12.80364 
1 1 1   -9   41    5 o   18.438   8.8605 -14.1556   10.929 -14.1556   10.929   0.0000   0.0000   18.438   8.8605  ?   ?  0.000000 8.860473 
1 1 1   -9   41    6 o   43.413   14.183   25.715   16.237   25.715   16.237   0.0000   0.0000   43.413   14.183  ?   ?  0.000000 14.18303 
1 1 1   -9   41    7 o   28.391   11.860   4.7231   12.882   4.7231   12.882   0.0000   0.0000   28.391   11.860  ?   ?  0.000000 11.85980 
1 1 1   -9   41    8 o   14.998   7.3867 -17.8310   8.9950 -17.8310   8.9950   0.0000   0.0000   14.998   7.3867  ?   ?  0.000000 7.386686 
1 1 1   -9   41    9 o   58.841   13.513   47.346   17.843   47.346   17.843   0.0000   0.0000   58.841   13.513  ?   ?  0.000000 13.51341 
1 1 1   -9   42    1 o   64.534   8.7546   51.803   12.618   51.440   18.130   52.145   17.572   61.371   13.273   62.182   12.755 -0.8106384 18.40850 
1 1 1   -9   42    2 o   33.433   13.380   10.902   15.544   0.0000   0.0000   10.902   15.544  ?   ?    33.433   13.380 0.000000 13.37959 
1 1 1   -9   42    3 o   19.502   9.2720 -11.8997   11.300 -11.8997   11.300   0.0000   0.0000   19.502   9.2720  ?   ?  0.000000 9.272035 
1 1 1   -9   42    4 o   40.978   11.397   22.333   11.094   22.818   15.866   21.870   15.517   41.053   14.032   40.362   13.874 0.6908798 19.73275 
1 1 1   -9   42    5 o   24.077   10.576  -0.5465   11.246  -0.5465   11.246   0.0000   0.0000   24.077   10.576  ?   ?  0.000000 10.57637 
1 1 1   -9   42    6 o   31.482   10.891   12.043   9.5678   12.589   14.499   11.622   12.734   33.938   13.119   32.497   12.362 1.441444 18.02598 
1 1 1   -9   43    1 o   16.698   7.9623  -9.7524   8.4591 -10.0303   10.864  -9.3245   13.481   19.568   9.2406   22.560   10.539 -2.991741 14.01612 
1 1 1   -9   43    2 o   30.203   11.225   10.282   10.368   7.3074   13.915   13.995   15.545   30.292   12.460   35.001   13.570 -4.708961 18.42213 
1 1 1   -9   43    3 o   44.029   13.982   27.184   15.855   0.0000   0.0000   27.184   15.855  ?   ?    44.029   13.982 0.000000 13.98237 
1 1 1   -8  -49    1 o   23.598   10.960   2.1467   14.251   2.1467   14.251   0.0000   0.0000   23.598   10.960  ?   ?  0.000000 10.96019 
1 1 1   -8  -49    2 o   28.659   10.984   13.966   10.102   11.873   15.821   15.407   13.125   27.469   12.279   29.123   12.052 -1.653770 17.20493 
1 1 1   -8  -49    3 o   12.653   6.3429 -18.1416   7.9151   0.0000   0.0000 -18.1416   7.9151  ?   ?    12.653   6.3429 0.000000 6.342896 
1 1 1   -8  -49    4 o   23.016   9.5300   6.7786   8.2134   20.732   12.225  -4.7013   11.089   32.505   12.168   19.268   9.1677 13.23658 15.23496 
1 1 1   -8  -49    5 o   27.048   12.115   12.089   15.485   0.0000   0.0000   12.089   15.485  ?   ?    27.048   12.115 0.000000 12.11462 
1 1 1   -8  -49    6 o   21.183   9.4947   2.9551   9.5304   3.8589   12.605   1.7491   14.561   23.021   10.553   23.037   10.823 -0.1607132E-01 15.11651 
1 1 1   -8  -49    7 o   24.364   10.991   7.2047   13.006   7.2047   13.006   0.0000   0.0000   24.364   10.991  ?   ?  0.000000 10.99145 
1 1 1   -8  -48    1 o   28.333   12.769   10.944   17.498   10.944   17.498   0.0000   0.0000   28.333   12.769  ?   ?  0.000000 12.76854 
1 1 1   -8  -48    2 o   20.385   9.8121  -8.3905   13.529  -8.3905   13.529   0.0000   0.0000   20.385   9.8121  ?   ?  0.000000 9.812127 
1 1 1   -8  -48    3 o   34.488   10.966   19.918   9.7493   29.009   12.808   7.3933   15.033   39.640   12.564   26.168   11.810 13.47199 17.24355 
1 1 1   -8  -48    4 o   20.577   9.3481   0.5695   9.6064  -5.8358   12.693   9.1577   14.697   20.378   9.7272   26.636   11.875 -6.257608 15.35047 
1 1 1   -8  -48    5 o   15.129   7.5241 -18.1405   10.206 -18.1405   10.206   0.0000   0.0000   15.129   7.5241  ?   ?  0.000000 7.524104 
1 1 1   -8  -48    6 o   20.201   9.7792  -8.5455   13.914   0.0000   0.0000  -8.5455   13.914  ?   ?    20.201   9.7792 0.000000 9.779183 
1 1 1   -8  -48    7 f   21.116   9.5083   2.2568   9.6805   1.0794   12.692   3.8948   14.969   22.267   10.342   24.169   11.228 -1.902100 15.26527 
1 1 1   -8  -48    8 o   20.828   10.067  -6.5737   14.596   0.0000   0.0000  -6.5737   14.596  ?   ?    20.828   10.067 0.000000 10.06674 
1 1 1   -8  -48    9 o   24.303   10.437   8.1399   10.451   0.5448   13.848   18.193   15.931   22.336   10.512   29.353   12.747 -7.016937 16.52217 
1 1 1   -8  -48   10 o   19.030   8.9441  -2.3795   9.9642 -11.5312   13.068   10.332   15.401   18.545   9.0869   25.968   11.812 -7.422544 14.90319 
1 1 1   -8  -48   11 o   28.639   12.323   17.126   14.620   17.126   14.620   0.0000   0.0000   28.639   12.323  ?   ?  0.000000 12.32251 
1 1 1   -8  -48   12 o   26.992   11.840   13.897   14.046   13.897   14.046   0.0000   0.0000   26.992   11.840  ?   ?  0.000000 11.83972 
1 1 1   -8  -47    1 o   14.392   7.1174 -15.8260   8.6517 -11.6430   12.060 -20.2617   12.419   18.957   9.1595   17.226   8.5201 1.731251 12.50957 
1 1 1   -8  -47    2 o   27.271   10.686   10.152   9.7232   3.5669   11.851   23.716   17.008   24.265   10.749   35.555   14.072 -11.29001 17.70760 
1 1 1   -8  -47    3 o   30.505   12.733   14.355   14.834   14.355   14.834   0.0000   0.0000   30.505   12.733  ?   ?  0.000000 12.73337 
1 1 1   -8  -47    4 o   33.019   13.476   19.605   16.120   19.605   16.120   0.0000   0.0000   33.019   13.476  ?   ?  0.000000 13.47631 
1 1 1   -8  -47    5 f   48.224   10.780   35.950   11.617   43.085   15.822   27.601   17.114   48.609   13.644   36.807   14.247 11.80219 19.72589 
1 1 1   -8  -47    6 o   33.940   11.477   19.387   10.611   30.292   13.986   4.5923   16.290   40.293   13.163   26.039   11.959 14.25438 17.78444 
1 1 1   -8  -47    7 o   38.880   14.519   32.994   17.386   0.0000   0.0000   32.994   17.386  ?   ?    38.880   14.519 0.000000 14.51937 
1 1 1   -8  -47    8 o   28.331   12.468   12.427   15.693   0.0000   0.0000   12.427   15.693  ?   ?    28.331   12.468 0.000000 12.46802 
1 1 1   -8  -47    9 o   31.280   11.388   17.166   10.580   32.460   13.960  -3.4722   16.217   40.680   13.141   22.917   10.954 17.76329 17.10774 
1 1 1   -8  -47   10 o   17.934   8.5079  -5.0163   9.4116  -3.7482   12.012  -7.0329   15.147   20.356   9.6434   21.289   10.281 -0.9332104 14.09579 
1 1 1   -8  -47   11 o   29.912   11.363   16.236   10.749   20.296   14.142   10.682   16.541   31.325   12.682   26.783   12.206 4.542303 17.60204 
1 1 1   -8  -47   12 o   26.126   10.824   11.139   10.604   12.369   13.964   9.4628   16.296   26.889   11.800   25.978   11.942 0.9111195 16.78832 
1 1 1   -8  -47   13 o   18.107   8.7913  -8.6636   11.462  -8.6636   11.462   0.0000   0.0000   18.107   8.7913  ?   ?  0.000000 8.791347 
1 1 1   -8  -47   14 o   19.104   9.1813  -5.4526   11.739  -5.4526   11.739   0.0000   0.0000   19.104   9.1813  ?   ?  0.000000 9.181332 
1 1 1   -8  -46    1 o   27.081   10.061   9.5838   8.3275   15.731   10.319  -1.8995   14.103   32.544   11.308   24.071   11.082 8.473463 15.83238 
1 1 1   -8  -46    2 o   29.900   10.643   12.706   9.1808   28.216   11.950  -9.6380   14.343   42.677   11.813   21.714   10.358 20.96275 15.71077 
1 1 1   -8  -46    3 o   40.228   13.631   27.910   14.968   27.910   14.968   0.0000   0.0000   40.228   13.631  ?   ?  0.000000 13.63069 
1 1 1   -8  -46    4 o   21.518   9.9386  -3.0104   11.477  -3.0104   11.477   0.0000   0.0000   21.518   9.9386  ?   ?  0.000000 9.938636 
1 1 1   -8  -46    5 o   17.835   8.4130  -6.1918   8.9609 -10.6065   11.728  -0.0000   13.890   19.099   9.1784   24.305   11.118 -5.206001 14.41700 
1 1 1   -8  -46    6 o   45.172   14.882   38.931   17.860   0.0000   0.0000   38.931   17.860  ?   ?    45.172   14.882 0.000000 14.88159 
1 1 1   -8  -46    7 o   61.687   9.4839   53.776   12.983   60.905   17.810   45.691   18.966   60.573   13.199   48.252   15.289 12.32173 20.19830 
1 1 1   -8  -46    8 o   31.255   13.189   15.575   16.185   0.0000   0.0000   15.575   16.185  ?   ?    31.255   13.189 0.000000 13.18922 
1 1 1   -8  -46    9 o   32.274   13.405   18.341   16.324   0.0000   0.0000   18.341   16.324  ?   ?    32.274   13.405 0.000000 13.40547 
1 1 1   -8  -46   10 o   43.472   10.738   29.557   10.637   44.520   15.068   14.692   15.018   50.550   12.947   30.095   12.703 20.45464 18.13777 
1 1 1   -8  -46   11 o   20.697   9.5325  -1.0426   10.452  -1.0426   10.452   0.0000   0.0000   20.697   9.5325  ?   ?  0.000000 9.532523 
1 1 1   -8  -46   12 o   20.903   9.5201   0.5721   10.042  -1.0504   12.863   3.1034   16.067   22.040   10.295   24.877   11.583 -2.837534 15.49672 
1 1 1   -8  -46   13 o   41.312   12.016   30.786   12.060   21.162   15.973   43.550   18.394   31.726   13.226   42.811   15.081 -11.08548 20.05930 
1 1 1   -8  -46   14 o   30.871   12.731   19.719   14.577   19.719   14.577   0.0000   0.0000   30.871   12.731  ?   ?  0.000000 12.73060 
1 1 1   -8  -46   15 o   32.571   13.128   24.161   15.078   24.161   15.078   0.0000   0.0000   32.571   13.128  ?   ?  0.000000 13.12779 
1 1 1   -8  -45    1 o   24.891   10.044   6.1272   8.8377   15.279   10.684 -13.6993   15.726   32.698   11.496   22.107   10.625 10.59088 15.65436 
1 1 1   -8  -45    2 o   23.146   10.416  -0.4810   11.597  -0.4810   11.597   0.0000   0.0000   23.146   10.416  ?   ?  0.000000 10.41605 
1 1 1   -8  -45    3 o   21.115   9.3744   0.0200   9.0621   4.8449   11.805  -6.9010   14.139   25.840   11.095   22.686   10.660 3.153921 15.38626 
1 1 1   -8  -45    7 o   30.234   11.099   13.115   10.082   26.923   13.277  -5.6841   15.492   40.530   12.786   23.636   11.122 16.89402 16.94664 
1 1 1   -8  -45    8 o   22.348   9.8342   1.8282   9.7615   2.5123   12.655   0.8234   15.338   24.683   11.011   25.551   11.686 -0.8682919 16.05622 
1 1 1   -8  -45    9 o   34.781   11.695   19.113   11.018   19.051   14.587   19.196   16.814   33.919   13.146   33.845   13.782 0.7426453E-01 19.04642 
1 1 1   -8  -45   10 o   34.361   13.939   20.725   17.122   0.0000   0.0000   20.725   17.122  ?   ?    34.361   13.939 0.000000 13.93885 
1 1 1   -8  -45   11 o   48.561   11.102   36.138   12.089   40.217   16.096   30.860   18.310   47.274   13.918   39.229   14.846 8.044994 20.35019 
1 1 1   -8  -45   12 o   37.493   11.393   22.728   10.656   21.032   15.318   24.319   14.833   34.072   13.394   36.288   13.438 -2.216743 18.97332 
1 1 1   -8  -45   13 o   26.862   10.686   10.116   9.8565  -1.5509   14.008   21.556   13.871   23.089   10.772   34.354   12.940 -11.26513 16.83642 
1 1 1   -8  -45   14 o   44.673   14.279   40.115   16.513   40.115   16.513   0.0000   0.0000   44.673   14.279  ?   ?  0.000000 14.27901 
1 1 1   -8  -45   15 o   28.601   12.166   13.652   13.957   13.652   13.957   0.0000   0.0000   28.601   12.166  ?   ?  0.000000 12.16619 
1 1 1   -8  -45   16 o   30.003   12.576   17.466   14.561   17.466   14.561   0.0000   0.0000   30.003   12.576  ?   ?  0.000000 12.57619 
1 1 1   -8  -45   17 o   26.061   11.566   10.138   13.783   10.138   13.783   0.0000   0.0000   26.061   11.566  ?   ?  0.000000 11.56620 
1 1 1   -8  -44    1 o   21.982   10.320  -8.3386   13.203   0.0000   0.0000  -8.3386   13.203  ?   ?    21.982   10.320 0.000000 10.32027 
1 1 1   -8  -44    2 o   33.919   13.391   15.101   15.368   0.0000   0.0000   15.101   15.368  ?   ?    33.919   13.391 0.000000 13.39095 
1 1 1   -8  -44    3 o   39.081   14.154   23.567   16.314   0.0000   0.0000   23.567   16.314  ?   ?    39.081   14.154 0.000000 14.15360 
1 1 1   -8  -44    4 o   23.570   10.421   0.6390   11.084  -6.1703   14.486   10.256   17.215   23.609   10.994   31.716   13.502 -8.106937 17.41211 
1 1 1   -8  -44    5 o   30.438   11.209   12.214   10.296   3.8264   13.588   23.521   15.778   26.836   11.711   38.742   13.934 -11.90639 18.20151 
1 1 1   -8  -44    6 o   39.765   13.608   25.062   14.923   25.062   14.923   0.0000   0.0000   39.765   13.608  ?   ?  0.000000 13.60781 
1 1 1   -8  -44    7 o   54.962   13.818   48.085   17.388   48.085   17.388   0.0000   0.0000   54.962   13.818  ?   ?  0.000000 13.81752 
1 1 1   -8  -44    8 o   60.688   9.6251   50.294   12.944   50.938   17.623   49.540   19.076   56.381   13.758   53.884   14.929 2.496861 20.30163 
1 1 1   -8  -44    9 o   38.058   11.616   22.008   11.062   27.878   14.680   14.296   16.826   41.022   13.491   32.370   13.540 8.651432 19.11397 
1 1 1   -8  -44   10 o   46.886   11.460   33.082   12.212   23.173   16.358   45.558   18.355   36.901   14.017   50.755   14.841 -13.85339 20.41433 
1 1 1   -8  -44   11 o   25.514   11.721   0.0000   15.660   0.0000   0.0000   0.0000   15.660  ?   ?    25.514   11.721 0.000000 11.72068 
1 1 1   -8  -44   12 o   44.355   11.561   30.540   11.873   32.069   15.724   28.512   18.111   42.327   13.964   38.749   14.742 3.578072 20.30573 
1 1 1   -8  -44   13 o   48.075   11.537   35.894   12.552   31.320   16.702   41.831   19.029   40.772   14.370   45.947   15.368 -5.175144 21.03995 
1 1 1   -8  -44   14 o   34.067   11.975   19.038   11.593   6.6218   15.128   36.704   18.044   27.163   12.083   42.920   14.951 -15.75729 19.22284 
1 1 1   -8  -44   15 o   20.828   9.4363  -0.2323   9.7078   4.6220   12.137  -8.8534   16.175   24.721   10.918   22.457   10.789 2.264099 15.34938 
1 1 1   -8  -44   16 o   33.901   11.789   19.601   11.216   29.001   14.647   6.2776   17.439   38.926   13.475   27.073   12.412 11.85259 18.32021 
1 1 1   -8  -44   17 o   19.239   9.2502  -8.3562   11.945  -8.3562   11.945   0.0000   0.0000   19.239   9.2502  ?   ?  0.000000 9.250202 
1 1 1   -8  -44   18 o   18.144   8.8332 -11.0630   11.783 -11.0630   11.783   0.0000   0.0000   18.144   8.8332  ?   ?  0.000000 8.833199 
1 1 1   -8  -43    1 o   43.592   14.127   27.923   16.126   0.0000   0.0000   27.923   16.126  ?   ?    43.592   14.127 0.000000 14.12689 
1 1 1   -8  -43    2 o   20.166   9.8352 -21.5607   14.795   0.0000   0.0000 -21.5607   14.795  ?   ?    20.166   9.8352 0.000000 9.835236 
1 1 1   -8  -43    3 o   19.080   8.6649  -3.2011   8.2448  -7.3272   10.085   5.1130   14.316   19.443   9.0932   28.757   12.280 -9.314169 15.28005 
1 1 1   -8  -43    4 o   25.632   10.507   5.1826   9.8534   0.4621   12.868   11.874   15.320   25.418   11.233   32.731   13.219 -7.312998 17.34704 
1 1 1   -8  -43    5 o   42.607   11.854   25.704   12.000   22.809   16.907   28.643   17.035   39.408   14.388   43.250   14.542 -3.841560 20.45688 
1 1 1   -8  -43    6 o   25.924   10.574   5.7845   9.9161   12.203   12.912  -3.4442   15.483   31.746   12.350   25.655   11.736 6.090689 17.03752 
1 1 1   -8  -43    7 o   27.634   10.943   8.0642   10.291  -1.4067   13.386   21.754   16.094   24.721   11.152   38.254   14.027 -13.53270 17.91951 
1 1 1   -8  -43    8 o   21.193   9.8857  -6.6228   11.791  -6.6228   11.791   0.0000   0.0000   21.193   9.8857  ?   ?  0.000000 9.885708 
1 1 1   -8  -43    9 o   32.644   11.334   14.797   10.366   28.150   13.234  -6.3999   16.674   43.220   12.592   25.095   11.722 18.12426 17.20358 
1 1 1   -8  -43   10 o   29.948   11.337   11.614   10.678   2.8871   13.956   23.938   16.584   26.515   11.710   38.656   14.228 -12.14112 18.42676 
1 1 1   -8  -43   11 o   63.095   9.5823   53.972   13.425   47.561   18.148   61.720   19.951   53.732   14.430   61.834   14.352 -8.101902 20.35166 
1 1 1   -8  -43   12 o   35.484   14.195   20.025   17.490   0.0000   0.0000   20.025   17.490  ?   ?    35.484   14.195 0.000000 14.19521 
1 1 1   -8  -43   13 o   30.223   10.497   12.966   8.8912   23.204   11.520  -2.1146   13.982   38.666   11.865   23.929   11.023 14.73749 16.19483 
1 1 1   -8  -43   14 f   35.481   11.900   19.812   11.408   11.951   14.925   30.862   17.695   30.231   12.706   40.751   14.743 -10.52054 19.46244 
1 1 1   -8  -43   15 o   17.396   8.1909  -5.7378   8.4241  -7.0325   9.8351  -2.1719   16.322   18.412   8.7238   24.907   11.622 -6.494606 14.53209 
1 1 1   -8  -43   16 o   24.708   9.9078   7.1435   8.5412  -3.0402   13.416   14.084   11.076   22.691   10.571   30.465   11.543 -7.774267 15.65215 
1 1 1   -8  -43   17 o   34.062   10.910   18.217   9.6367   26.076   14.839   12.485   12.673   37.645   13.516   29.251   11.945 8.394077 18.03775 
1 1 1   -8  -43   18 o   14.153   7.1083 -24.2484   10.169 -24.2484   10.169   0.0000   0.0000   14.153   7.1083  ?   ?  0.000000 7.108332 
1 1 1   -8  -43   19 o   43.869   14.949   41.651   18.007   41.651   18.007   0.0000   0.0000   43.869   14.949  ?   ?  0.000000 14.94921 
1 1 1   -8  -42    1 o   54.698   14.116   42.409   17.820   0.0000   0.0000   42.409   17.820  ?   ?    54.698   14.116 0.000000 14.11643 
1 1 1   -8  -42    2 o   49.474   14.305   35.077   17.139   0.0000   0.0000   35.077   17.139  ?   ?    49.474   14.305 0.000000 14.30479 
1 1 1   -8  -42    3 o   35.162   13.680   14.269   15.843   0.0000   0.0000   14.269   15.843  ?   ?    35.162   13.680 0.000000 13.68038 
1 1 1   -8  -42    4 o   69.607   8.5268   60.523   13.322   45.812   17.694   79.783   20.244   56.810   13.738   77.371   11.785 -20.56150 18.10070 
1 1 1   -8  -42    5 o   95.418   7.2562  111.006   15.753  139.553   21.369   77.025   23.314  105.476   8.9213   73.330   14.383 32.14548 16.92514 
1 1 1   -8  -42    6 o   27.761   11.059   7.2110   10.571  -0.0003   13.864   17.223   16.336   26.275   11.634   36.649   13.987 -10.37411 18.19320 
1 1 1   -8  -42    7 o   53.044   10.167   37.109   11.913   49.827   15.838   20.533   18.081   60.320   11.876   38.724   14.730 21.59679 18.92167 
1 1 1   -8  -42    8 o   50.998   13.720   38.288   16.390   38.288   16.390   0.0000   0.0000   50.998   13.720  ?   ?  0.000000 13.72037 
1 1 1   -8  -42    9 o   35.679   13.222   17.223   14.366   17.223   14.366   0.0000   0.0000   35.679   13.222  ?   ?  0.000000 13.22249 
1 1 1   -8  -42   10 o   60.903   13.150   54.013   17.821   54.013   17.821   0.0000   0.0000   60.903   13.150  ?   ?  0.000000 13.14957 
1 1 1   -8  -42   11 o   39.298   11.783   22.199   11.452   21.327   15.057   23.396   17.641   37.934   13.615   39.147   14.624 -1.212593 19.98121 
1 1 1   -8  -42   12 o   22.249   9.8480   0.0421   9.9267   1.9128   12.727  -2.8639   15.862   25.467   11.217   25.748   11.816 -0.2815590 16.29252 
1 1 1   -8  -42   13 o   24.183   11.319  -6.6379   15.682   0.0000   0.0000  -6.6379   15.682  ?   ?    24.183   11.319 0.000000 11.31935 
1 1 1   -8  -42   14 o   43.837   15.312   34.070   18.934   0.0000   0.0000   34.070   18.934  ?   ?    43.837   15.312 0.000000 15.31200 
1 1 1   -8  -42   15 f   15.844   7.7051 -12.3646   8.8996   0.0000   0.0000 -12.3646   8.8996  ?   ?    15.844   7.7051 0.000000 7.705077 
1 1 1   -8  -42   16 o   28.462   10.399   11.108   8.8337   3.9675   13.864   15.989   11.461   26.185   11.612   32.542   11.852 -6.357058 16.59225 
1 1 1   -8  -42   17 o   26.932   9.8348   9.8055   7.8996   3.0041   13.777   13.137   9.6422   25.462   11.414   30.027   10.880 -4.564901 15.76889 
1 1 1   -8  -42   18 o   53.303   9.8320   40.730   11.572   41.943   18.374   39.933   14.897   46.547   15.079   48.712   13.070 -2.165001 19.95495 
1 1 1   -8  -42   19 o   17.425   8.6133 -19.8981   12.623 -19.8981   12.623   0.0000   0.0000   17.425   8.6133  ?   ?  0.000000 8.613306 
1 1 1   -8  -42   20 o   36.934   14.312   27.817   17.284   27.817   17.284   0.0000   0.0000   36.934   14.312  ?   ?  0.000000 14.31152 
1 1 1   -8  -41    1 o  103.900   6.6915  128.541   15.854  144.882   23.284  114.418   21.646  108.365   9.4677   95.836   9.9996 12.52970 13.77059 
1 1 1   -8  -41    2 o   45.333   10.974   26.733   11.281   28.307   14.973   24.666   17.158   45.752   13.411   42.988   14.594 2.764225 19.82017 
1 1 1   -8  -41    3 o   51.278   9.9494   33.471   11.274   29.003   14.590   40.089   17.760   46.284   13.141   53.819   14.194 -7.535015 19.34272 
1 1 1   -8  -41    4 o   30.659   13.043   4.6093   16.043   0.0000   0.0000   4.6093   16.043  ?   ?    30.659   13.043 0.000000 13.04257 
1 1 1   -8  -41    5 o   37.249   10.732   18.060   9.6631   29.989   11.867  -5.4076   16.646   47.796   11.052   26.924   12.260 20.87183 16.50621 
1 1 1   -8  -41    6 o  120.501   7.2788  175.226   20.013  149.147   27.611  204.094   29.050  107.349   11.394  127.284   10.037 -19.93520 15.18415 
1 1 1   -8  -41    7 o   32.763   11.766   13.007   11.245   8.0201   14.674   20.104   17.503   31.190   12.808   39.323   14.591 -8.133249 19.41513 
1 1 1   -8  -41    8 o   52.422   10.694   36.143   12.416   26.990   16.521   48.023   18.821   43.601   14.310   57.931   14.268 -14.33008 20.20769 
1 1 1   -8  -41    9 o   24.390   10.510   1.5003   10.665 -12.2617   13.752   22.269   16.894   21.780   10.318   40.162   14.421 -18.38181 17.73269 
1 1 1   -8  -41   10 o   32.920   12.835   12.378   13.970   12.378   13.970   0.0000   0.0000   32.920   12.835  ?   ?  0.000000 12.83528 
1 1 1   -8  -41   11 o   33.138   12.913   12.958   14.132   12.958   14.132   0.0000   0.0000   33.138   12.913  ?   ?  0.000000 12.91281 
1 1 1   -8  -41   12 o   30.064   11.330   10.719   10.637   21.958   13.508  -7.6249   17.256   39.172   12.944   25.784   12.004 13.38797 17.65338 
1 1 1   -8  -41   13 o   22.176   9.3047   2.6670   7.9826   15.093   9.9689 -19.5394   13.327   33.382   11.123   19.078   9.3111 14.30435 14.50538 
1 1 1   -8  -41   14 o   50.989   12.463   37.981   14.444   0.0000   0.0000   37.981   14.444  ?   ?    50.989   12.463 0.000000 12.46341 
1 1 1   -8  -41   15 o   28.137   11.396   8.3720   11.424   0.0000   0.0000   8.3720   11.424  ?   ?    28.137   11.396 0.000000 11.39604 
1 1 1   -8  -41   16 o   50.226   8.9684   33.686   9.9473   50.485   14.178   17.399   13.960   60.045   10.692   34.407   12.976 25.63844 16.81372 
1 1 1   -8  -41   17 o   29.192   10.752   11.469   9.4741   8.3335   15.509   13.335   11.966   29.327   12.656   31.061   11.942 -1.733973 17.40053 
1 1 1   -8  -41   18 o   22.596   9.7596   2.7316   9.2386   22.772   15.141  -9.1554   11.661   36.871   13.590   19.658   9.3668 17.21264 16.50572 
1 1 1   -8  -41   19 o   32.016   10.999   15.388   9.7521  -4.4999   16.084   26.951   12.263   24.198   11.370   40.964   12.172 -16.76585 16.65609 
1 1 1   -8  -41   20 o   36.061   14.037   23.737   16.686   23.737   16.686   0.0000   0.0000   36.061   14.037  ?   ?  0.000000 14.03704 
1 1 1   -8  -41   21 f   33.300   12.793   18.879   13.727   18.879   13.727   0.0000   0.0000   33.300   12.793  ?   ?  0.000000 12.79348 
1 1 1   -8  -41   22 o   66.201   14.562   80.426   21.497   80.426   21.497   0.0000   0.0000   66.201   14.562  ?   ?  0.000000 14.56165 
1 1 1   -8  -40    1 o  132.751   10.124  215.812   30.577  215.812   30.577   0.0000   0.0000  132.751   10.124  ?   ?  0.000000 10.12374 
1 1 1   -8  -40    2 o  100.091   6.9027  118.816   15.742  105.440   23.412  129.853   21.266   91.685   11.383  103.437   9.0598 -11.75257 14.54837 
1 1 1   -8  -40    3 o   59.709   8.9875   43.815   11.921   51.349   15.351   32.369   18.921   63.804   10.885   48.960   15.237 14.84433 18.72585 
1 1 1   -8  -40    4 o   26.188   10.380   5.3752   9.2667   8.0767   11.243  -0.3468   16.363   29.693   11.532   29.136   12.780 0.5565166 17.21386 
1 1 1   -8  -40    5 o   64.296   14.240   55.729   20.435   0.0000   0.0000   55.729   20.435  ?   ?    64.296   14.240 0.000000 14.23962 
1 1 1   -8  -40    6 o   26.686   10.646   5.5388   9.8105   0.0006   11.973   16.857   17.115   25.344   11.027   38.206   14.377 -12.86191 18.11922 
1 1 1   -8  -40    7 o   25.723   10.325   4.9072   9.2862   7.3826   11.140  -0.7290   16.810   28.947   11.410   29.082   12.847 -0.1347446 17.18181 
1 1 1   -8  -40    8 o   30.673   11.486   10.088   10.895   7.8960   14.101   13.335   17.162   31.180   12.649   35.894   14.157 -4.714533 18.98492 
1 1 1   -8  -40    9 o   93.275   7.7351  105.546   16.391  110.769   22.562   99.708   23.853   93.271   10.748   87.179   12.275 6.091789 16.31556 
1 1 1   -8  -40   10 o   57.100   10.279   41.961   12.961   49.673   17.300   32.095   19.567   60.487   12.872   47.193   15.578 13.29320 20.20793 
1 1 1   -8  -40   11 o   36.831   13.548   17.175   15.034   17.175   15.034   0.0000   0.0000   36.831   13.548  ?   ?  0.000000 13.54812 
1 1 1   -8  -40   12 o   66.328   12.968   60.711   19.011   60.711   19.011   0.0000   0.0000   66.328   12.968  ?   ?  0.000000 12.96763 
1 1 1   -8  -40   13 o   19.783   8.7962  -1.5148   8.0090  -6.4548   12.882   1.5978   10.226   22.797   10.529   23.939   10.303 -1.142136 14.73151 
1 1 1   -8  -40   14 o   48.910   9.7892   31.488   10.593   37.255   16.168   27.151   14.021   50.394   13.657   43.393   13.043 7.001286 18.88521 
1 1 1   -8  -40   15 o   70.956   7.9364   63.207   12.689   62.563   19.161   63.710   16.933   65.979   13.130   68.516   11.165 -2.536682 17.23546 
1 1 1   -8  -40   16 o   39.646   11.822   22.508   11.553   0.0000   0.0000   22.508   11.553  ?   ?    39.646   11.822 0.000000 11.82219 
1 1 1   -8  -40   17 o   32.817   10.674   14.887   9.2013   20.162   13.712   10.566   12.410   36.859   13.018   30.056   11.979 6.803400 17.69123 
1 1 1   -8  -40   18 o   85.325   7.3327   91.888   14.204   96.030   20.789   88.261   19.452   82.393   11.304   79.372   10.985 3.020729 15.76222 
1 1 1   -8  -40   19 o   49.429   13.911   40.185   16.425   40.185   16.425   0.0000   0.0000   49.429   13.911  ?   ?  0.000000 13.91144 
1 1 1   -8  -40   20 o   16.921   7.7465  -2.7118   6.7607 -12.8759   11.511   2.6411   8.3534   18.421   8.9119   21.813   9.3490 -3.392893 12.91611 
1 1 1   -8  -40   21 o   15.068   7.1758  -6.6481   6.8251  -6.5060   14.100  -6.6915   7.7997   22.280   10.523   16.314   7.7410 5.966391 13.06371 
1 1 1   -8  -40   23 o   18.989   9.0884  -8.6946   11.241  -8.6946   11.241   0.0000   0.0000   18.989   9.0884  ?   ?  0.000000 9.088351 
1 1 1   -8  -39    1 o   75.262   10.945   69.726   18.331   69.726   18.331   0.0000   0.0000   75.262   10.945  ?   ?  0.000000 10.94518 
1 1 1   -8  -39    2 o  130.931   9.9837  206.939   29.740  206.939   29.740   0.0000   0.0000  130.931   9.9837  ?   ?  0.000000 9.983705 
1 1 1   -8  -39    3 o   91.227   6.9418   98.204   14.409   96.581   20.897   99.675   19.894   88.895   10.454   90.696   9.7197 -1.801773 14.27427 
1 1 1   -8  -39    4 o   19.762   9.0466  -5.6189   9.2200 -11.9930   11.240   7.4924   16.120   19.786   9.3602   33.124   13.492 -13.33785 16.42130 
1 1 1   -8  -39    5 o   75.008   8.3613   67.657   14.133   53.028   18.523   88.041   21.865   64.200   13.031   83.972   11.674 -19.77206 17.49563 
1 1 1   -8  -39    6 o   41.511   13.919   21.510   15.608   0.0000   0.0000   21.510   15.608  ?   ?    41.511   13.919 0.000000 13.91891 
1 1 1   -8  -39    7 o   74.078   13.496   71.357   22.074   0.0000   0.0000   71.357   22.074  ?   ?    74.078   13.496 0.000000 13.49574 
1 1 1   -8  -39    8 o   24.123   10.065   2.3908   9.2611   5.5609   10.971  -5.4675   17.274   27.817   11.203   27.959   12.635 -0.1418533 16.88661 
1 1 1   -8  -39    9 o   55.222   10.700   38.756   13.057   40.635   17.341   36.298   19.840   55.005   13.782   51.293   15.537 3.711975 20.76891 
1 1 1   -8  -39   10 o   35.091   12.101   15.009   11.807   9.1734   15.264   23.703   18.631   32.815   13.215   42.775   15.168 -9.959808 20.11720 
1 1 1   -8  -39   11 o   96.024   7.4484  110.971   16.268  115.205   23.358  106.984   22.670   95.376   10.877   91.791   10.992 3.585686 15.46398 
1 1 1   -8  -39   12 o   86.944   7.0971   90.936   14.022   92.774   20.171   89.218   19.507   85.516   10.510   83.962   10.354 1.554573 14.75338 
1 1 1   -8  -39   13 o   58.154   13.610   46.875   17.821   46.875   17.821   0.0000   0.0000   58.154   13.610  ?   ?  0.000000 13.60984 
1 1 1   -8  -39   14 o   76.422   7.3905   71.246   12.786   76.519   18.396   66.319   17.784   76.790   10.744   70.991   11.307 5.798805 15.59718 
1 1 1   -8  -39   15 o   41.825   11.103   23.614   10.823   51.091   17.465   6.4850   13.789   60.559   12.971   29.494   12.291 31.06506 17.86978 
1 1 1   -8  -39   16 o   89.350   11.959  108.384   23.880  108.384   23.880   0.0000   0.0000   89.350   11.959  ?   ?  0.000000 11.95853 
1 1 1   -8  -39   17 o   29.634   11.819   9.1724   12.088   0.0000   0.0000   9.1724   12.088  ?   ?    29.634   11.819 0.000000 11.81922 
1 1 1   -8  -39   18 o   42.011   14.741   27.561   17.560   27.561   17.560   0.0000   0.0000   42.011   14.741  ?   ?  0.000000 14.74068 
1 1 1   -8  -39   19 o   89.237   7.3248   99.703   14.853  111.925   23.326   91.369   19.262   89.147   11.696   81.945   10.494 7.201302 15.71363 
1 1 1   -8  -39   20 o   36.125   10.726   18.670   9.5257   31.566   16.793   12.553   11.567   43.561   14.434   30.800   11.766 12.76080 18.62173 
1 1 1   -8  -39   21 o   36.777   11.913   20.623   11.468   0.0000   0.0000   20.623   11.468  ?   ?    36.777   11.913 0.000000 11.91299 
1 1 1   -8  -39   22 o   45.931   13.712   35.749   15.535   35.749   15.535   0.0000   0.0000   45.931   13.712  ?   ?  0.000000 13.71178 
1 1 1   -8  -39   23 o   24.294   11.238  -1.5065   14.757  -1.5065   14.757   0.0000   0.0000   24.294   11.238  ?   ?  0.000000 11.23823 
1 1 1   -8  -39   24 o   24.319   10.900   2.5395   12.559   2.5395   12.559   0.0000   0.0000   24.319   10.900  ?   ?  0.000000 10.89979 
1 1 1   -8  -38    1 o  151.658   6.8623  268.622   23.796  273.953   35.084  264.081   32.384  151.504   10.160  149.096   9.5244 2.407990 13.92645 
1 1 1   -8  -38    2 o   49.354   12.852   30.693   14.682   30.693   14.682   0.0000   0.0000   49.354   12.852  ?   ?  0.000000 12.85189 
1 1 1   -8  -38    3 o   86.632   10.452   90.721   20.338   90.721   20.338   0.0000   0.0000   86.632   10.452  ?   ?  0.000000 10.45158 
1 1 1   -8  -38    4 o   58.610   12.260   43.059   15.942   43.059   15.942   0.0000   0.0000   58.610   12.260  ?   ?  0.000000 12.25975 
1 1 1   -8  -38    5 o   41.096   10.397   20.983   9.8003   14.521   13.837   27.489   13.883   36.428   13.055   46.634   12.663 -10.20560 18.18718 
1 1 1   -8  -38    6 o   75.585   8.4746   68.302   14.432   55.480   18.730   87.039   22.641   66.313   12.784   83.779   12.142 -17.46638 17.63146 
1 1 1   -8  -38    7 o   36.995   14.678   11.595   18.548   0.0000   0.0000   11.595   18.548  ?   ?    36.995   14.678 0.000000 14.67760 
1 1 1   -8  -38    8 o  140.892   10.526  241.181   33.751   0.0000   0.0000  241.181   33.751  ?   ?   140.892   10.526 0.000000 10.52583 
1 1 1   -8  -38    9 o  111.584   7.3752  147.459   18.760  133.276   25.263  164.897   28.011  104.215   10.727  116.067   10.646 -11.85267 15.11324 
1 1 1   -8  -38   10 o   78.111   8.1396   73.305   14.362   75.047   20.428   71.602   20.195   77.111   11.942   75.183   12.130 1.927834 17.02171 
1 1 1   -8  -38   11 o   69.518   7.7533   58.125   12.146   57.336   17.457   58.865   16.910   67.093   11.780   68.325   11.183 -1.232147 16.24230 
1 1 1   -8  -38   12 o   47.264   10.311   28.397   10.857   31.817   16.698   25.892   14.291   48.608   14.139   44.312   13.133 4.296421 19.29688 
1 1 1   -8  -38   13 o   87.797   7.3980   92.587   14.752   80.196   21.928  102.831   19.938   78.393   12.631   91.120   9.6934 -12.72694 15.92162 
1 1 1   -8  -38   14 o   30.363   13.016   3.5640   16.197   3.5640   16.197   0.0000   0.0000   30.363   13.016  ?   ?  0.000000 13.01572 
1 1 1   -8  -38   15 o   36.036   10.752   16.845   9.5541   11.260   14.168   21.503   12.938   33.005   12.910   40.122   12.617 -7.117233 18.05097 
1 1 1   -8  -38   16 o   53.471   9.8207   36.754   11.595   35.521   18.356   37.572   14.956   49.426   14.939   52.348   12.613 -2.922894 19.55147 
1 1 1   -8  -38   17 o   54.860   14.689   44.206   18.840   44.206   18.840   0.0000   0.0000   54.860   14.689  ?   ?  0.000000 14.68874 
1 1 1   -8  -38   18 o  111.629   9.4818  159.199   24.035   0.0000   0.0000  159.199   24.035  ?   ?   111.629   9.4818 0.000000 9.481845 
1 1 1   -8  -38   19 o  106.192   7.2920  138.939   17.644  157.279   26.726  124.771   23.490  108.568   10.885   96.781   10.770 11.78717 15.31248 
1 1 1   -8  -38   20 o   79.964   10.109   85.055   18.117   0.0000   0.0000   85.055   18.117  ?   ?    79.964   10.109 0.000000 10.10862 
1 1 1   -8  -38   21 o   39.226   10.054   21.285   9.0816   33.239   14.643   13.812   11.577   46.572   13.144   32.005   11.868 14.56670 17.70964 
1 1 1   -8  -38   22 o   53.196   9.0903   37.907   10.688   42.398   17.965   35.447   13.297   50.309   14.675   48.805   11.976 1.503471 18.94119 
1 1 1   -8  -38   23 o   26.609   11.224   6.6550   11.713   0.0000   0.0000   6.6550   11.713  ?   ?    26.609   11.224 0.000000 11.22394 
1 1 1   -8  -38   24 o   37.452   14.283   24.947   17.025   24.947   17.025   0.0000   0.0000   37.452   14.283  ?   ?  0.000000 14.28258 
1 1 1   -8  -38   25 o   30.536   12.306   13.634   13.248   13.634   13.248   0.0000   0.0000   30.536   12.306  ?   ?  0.000000 12.30630 
1 1 1   -8  -37    1 o   43.369   9.9880   23.017   9.7251   20.027   13.957   25.839   13.559   41.036   13.128   45.715   12.555 -4.678860 18.16559 
1 1 1   -8  -37    2 o  112.090   6.9454  146.587   17.759  132.284   25.345  160.382   24.892  105.207   10.656  116.437   9.4054 -11.23049 14.21280 
1 1 1   -8  -37    3 f  100.278   10.123  119.925   22.953  119.925   22.953   0.0000   0.0000  100.278   10.123  ?   ?  0.000000 10.12298 
1 1 1   -8  -37    4 o  117.879   9.9206  165.265   26.560  165.265   26.560   0.0000   0.0000  117.879   9.9206  ?   ?  0.000000 9.920603 
1 1 1   -8  -37    5 o   92.415   10.200  102.337   21.251   0.0000   0.0000  102.337   21.251  ?   ?    92.415   10.200 0.000000 10.20017 
1 1 1   -8  -37    6 o   37.796   10.583   17.510   9.5318   6.3579   12.267   34.506   15.143   29.999   11.925   52.430   12.729 -22.43062 17.44226 
1 1 1   -8  -37    7 o   89.767   12.206   98.809   24.468   0.0000   0.0000   98.809   24.468  ?   ?    89.767   12.206 0.000000 12.20603 
1 1 1   -8  -37    8 o  120.962   10.843  176.517   29.750   0.0000   0.0000  176.517   29.750  ?   ?   120.962   10.843 0.000000 10.84342 
1 1 1   -8  -37    9 o   42.654   15.557   20.300   19.757   0.0000   0.0000   20.300   19.757  ?   ?    42.654   15.557 0.000000 15.55669 
1 1 1   -8  -37   10 o   71.966   11.453   64.101   18.262   64.101   18.262   0.0000   0.0000   71.966   11.453  ?   ?  0.000000 11.45278 
1 1 1   -8  -37   11 o   98.925   6.9911  115.375   15.752  100.630   22.673  129.134   21.901   90.426   11.175  103.602   9.3211 -13.17620 14.55212 
1 1 1   -8  -37   12 o  108.969   6.8618  140.051   17.054  154.599   25.919  128.943   22.647  112.688   10.142  103.109   9.6949 9.578903 14.03000 
1 1 1   -8  -37   13 o   33.584   10.968   13.619   9.7109   6.8926   14.583   18.979   13.017   31.520   12.835   39.017   12.696 -7.497391 18.05342 
1 1 1   -8  -37   14 o   59.398   9.3743   43.624   12.342   34.424   19.552   49.718   15.912   50.285   15.462   62.404   11.548 -12.11846 19.29857 
1 1 1   -8  -37   15 o  117.324   10.964  172.781   29.147  172.781   29.147   0.0000   0.0000  117.324   10.964  ?   ?  0.000000 10.96408 
1 1 1   -8  -37   17 o   49.301   9.8955   31.142   10.795   23.454   15.801   37.871   14.782   41.678   14.005   53.076   12.378 -11.39780 18.69079 
1 1 1   -8  -37   18 o   94.078   7.1175  107.105   15.236  117.722   22.222   97.687   20.931   96.038   10.252   87.017   10.719 9.021034 14.83214 
1 1 1   -8  -37   19 o   45.700   12.998   29.436   14.263   0.0000   0.0000   29.436   14.263  ?   ?    45.700   12.998 0.000000 12.99817 
1 1 1   -8  -37   20 o   53.843   12.534   40.788   15.181   0.0000   0.0000   40.788   15.181  ?   ?    53.843   12.534 0.000000 12.53421 
1 1 1   -8  -37   21 o   41.343   10.448   23.280   9.9050   30.723   17.244   19.615   12.100   44.638   14.618   37.320   12.247 7.318115 19.07040 
1 1 1   -8  -37   22 o   25.837   9.7455   7.5605   7.8744   2.8701   12.855   10.378   9.9623   26.178   11.408   29.152   10.969 -2.974930 15.82585 
1 1 1   -8  -37   23 o   20.445   9.1111  -0.7869   8.6418  -1.4527   14.744  -0.4384   10.666   25.332   11.537   22.580   10.088 2.752348 15.32544 
1 1 1   -8  -37   24 o   23.657   9.7181   4.9251   8.4511 -12.2535   12.695   18.597   11.325   19.880   9.5527   35.221   11.857 -15.34082 15.22625 
1 1 1   -8  -37   25 o   24.337   11.221  -1.9847   14.540  -1.9847   14.540   0.0000   0.0000   24.337   11.221  ?   ?  0.000000 11.22131 
1 1 1   -8  -37   26 o   25.392   11.590   1.0050   14.984   1.0050   14.984   0.0000   0.0000   25.392   11.590  ?   ?  0.000000 11.58959 
1 1 1   -8  -36    1 o   28.268   10.623   7.1246   9.3362  -2.5682   12.273   20.438   14.384   25.178   11.055   41.629   13.329 -16.45090 17.31646 
1 1 1   -8  -36    2 o   59.905   8.7982   42.751   11.723   39.745   15.902   46.329   17.350   56.761   12.554   61.320   12.758 -4.559319 17.89895 
1 1 1   -8  -36    3 o  124.029   6.9797  179.029   19.765  176.007   28.429  181.857   27.498  121.913   10.268  124.132   9.7413 -2.218391 14.15332 
1 1 1   -8  -36    4 o   37.978   11.119   17.405   10.297   14.343   13.474   21.702   15.963   36.586   12.906   42.971   14.064 -6.385651 19.08872 
1 1 1   -8  -36    5 o   54.116   12.682   36.314   15.457   36.314   15.457   0.0000   0.0000   54.116   12.682  ?   ?  0.000000 12.68201 
1 1 1   -8  -36    6 o   82.193   7.6992   79.354   14.338   77.795   19.572   81.160   21.064   80.419   10.897   81.945   11.532 -1.525734 15.86564 
1 1 1   -8  -36    7 o  119.180   7.0193  165.676   19.093  162.221   26.676  169.306   27.338  116.872   10.054  119.402   10.082 -2.530128 14.23830 
1 1 1   -8  -36    8 o   47.397   11.509   27.818   12.378   13.882   15.406   53.200   20.792   37.140   13.706   64.967   14.345 -27.82672 19.83975 
1 1 1   -8  -36    9 o   87.363   10.067   91.479   19.793   0.0000   0.0000   91.479   19.793  ?   ?    87.363   10.067 0.000000 10.06659 
1 1 1   -8  -36   10 o   64.066   10.624   50.064   15.057   0.0000   0.0000   50.064   15.057  ?   ?    64.066   10.624 0.000000 10.62405 
1 1 1   -8  -36   11 o   85.989   7.2189   87.008   14.099  108.974   20.269   66.414   19.625   95.501   9.3788   73.290   12.103 22.21095 15.31130 
1 1 1   -8  -36   12 f   69.464   7.3575   57.141   11.538   66.587   15.638   45.852   17.095   74.344   9.3841   60.246   12.775 14.09840 15.85094 
1 1 1   -8  -36   13 o   79.682   7.9881   75.591   14.395   74.968   22.468   76.025   18.749   77.003   13.203   78.812   10.649 -1.808502 16.96239 
1 1 1   -8  -36   14 o   66.788   8.2731   53.631   12.396   65.638   18.339   43.530   16.821   72.599   11.394   58.200   12.942 14.39924 17.24296 
1 1 1   -8  -36   15 o  128.801   10.819  204.023   31.649  204.023   31.649   0.0000   0.0000  128.801   10.819  ?   ?  0.000000 10.81861 
1 1 1   -8  -36   16 o  176.249   10.897  384.580   43.814  384.580   43.814   0.0000   0.0000  176.249   10.897  ?   ?  0.000000 10.89722 
1 1 1   -8  -36   17 o   78.712   12.841   80.848   22.372   80.848   22.372   0.0000   0.0000   78.712   12.841  ?   ?  0.000000 12.84066 
1 1 1   -8  -36   18 o   48.740   13.160   32.154   15.045   0.0000   0.0000   32.154   15.045  ?   ?    48.740   13.160 0.000000 13.15959 
1 1 1   -8  -36   19 o   33.689   11.302   14.264   10.291   13.578   16.729   14.681   13.052   35.524   13.988   34.817   12.653 0.7066269 18.86126 
1 1 1   -8  -36   20 o   33.381   12.445   13.239   12.763   0.0000   0.0000   13.239   12.763  ?   ?    33.381   12.445 0.000000 12.44527 
1 1 1   -8  -36   21 o   73.801   10.082   70.502   16.611   0.0000   0.0000   70.502   16.611  ?   ?    73.801   10.082 0.000000 10.08167 
1 1 1   -8  -36   22 o   48.005   10.395   30.888   11.107   31.931   17.780   30.220   14.224   45.716   14.835   45.733   12.971 -0.1671600E-01 19.70641 
1 1 1   -8  -36   23 o   49.891   9.5998   33.007   10.581   35.185   15.441   31.080   14.528   48.465   13.433   45.715   13.156 2.749897 18.80213 
1 1 1   -8  -36   24 o   22.267   9.2679   3.2896   7.8251   0.4816   14.808   4.3775   9.2172   26.294   11.806   24.198   10.064 2.095667 15.51376 
1 1 1   -8  -36   25 o   23.370   9.9526   3.2745   9.3593   35.116   15.474 -15.0930   11.753   46.838   13.607   18.301   8.8894 28.53708 16.25349 
1 1 1   -8  -36   26 o   46.614   13.719   36.068   15.641   36.068   15.641   0.0000   0.0000   46.614   13.719  ?   ?  0.000000 13.71913 
1 1 1   -8  -36   27 o   28.799   12.521   8.5104   15.413   8.5104   15.413   0.0000   0.0000   28.799   12.521  ?   ?  0.000000 12.52143 
1 1 1   -8  -35    1 o   89.306   7.2908   92.999   14.797   81.922   20.729  104.505   21.127   82.798   11.209   94.050   9.9497 -11.25225 14.98779 
1 1 1   -8  -35    2 o  129.445   6.8100  194.434   20.137  197.387   28.704  191.573   28.258  129.612   9.7316  127.680   9.7274 1.932159 13.75956 
1 1 1   -8  -35    3 o   23.633   9.9557   0.9362   9.1966  -6.9465   11.739   13.464   14.798   22.625   10.300   36.831   13.459 -14.20630 16.94789 
1 1 1   -8  -35    4 o   93.046   7.2298  100.963   15.300  106.481   21.133   94.884   22.181   94.894   9.8581   89.153   11.092 5.740784 14.83979 
1 1 1   -8  -35    5 o   58.034   9.0507   40.206   11.648   52.462   15.410   23.866   17.793   66.067   10.527   45.161   14.852 20.90552 18.20499 
1 1 1   -8  -35    6 o  174.776   10.028  359.616   40.011  359.616   40.011   0.0000   0.0000  174.776   10.028  ?   ?  0.000000 10.02812 
1 1 1   -8  -35    7 o   37.548   12.882   15.656   13.376   15.656   13.376   0.0000   0.0000   37.548   12.882  ?   ?  0.000000 12.88235 
1 1 1   -8  -35    8 f   49.334   13.017   30.165   14.933   30.165   14.933   0.0000   0.0000   49.334   13.017  ?   ?  0.000000 13.01705 
1 1 1   -8  -35    9 o   27.852   10.017   7.8052   8.1539   6.2662   10.714   9.9233   12.570   28.756   11.232   32.808   12.326 -4.052160 16.67644 
1 1 1   -8  -35   10 o  160.692   6.8753  300.499   25.269  253.042   35.973  346.723   35.502  145.790   10.841  171.702   9.0515 -25.91209 14.12285 
1 1 1   -8  -35   11 o   75.177   10.842   68.326   18.145   0.0000   0.0000   68.326   18.145  ?   ?    75.177   10.842 0.000000 10.84163 
1 1 1   -8  -35   12 o  120.661   6.7662  169.957   18.641  179.744   26.607  160.523   26.124  123.033   9.5072  116.055   9.9140 6.978386 13.73590 
1 1 1   -8  -35   13 o   38.448   9.9541   18.205   8.8417   23.058   11.430   10.974   13.951   43.065   11.401   34.194   12.955 8.871212 17.25727 
1 1 1   -8  -35   14 o  149.337   10.664  268.486   36.269  268.486   36.269   0.0000   0.0000  149.337   10.664  ?   ?  0.000000 10.66433 
1 1 1   -8  -35   15 o   30.933   10.830   10.533   9.4752   2.1105   17.603   13.969   11.243   31.801   13.599   34.750   11.813 -2.948851 18.01338 
1 1 1   -8  -35   16 o   70.174   8.1236   59.022   12.827   63.682   21.284   56.364   16.075   70.339   13.692   67.487   10.751 2.852013 17.40845 
1 1 1   -8  -35   18 o   52.539   15.254   37.685   19.453   37.685   19.453   0.0000   0.0000   52.539   15.254  ?   ?  0.000000 15.25438 
1 1 1   -8  -35   19 o   67.082   8.7255   55.250   13.100   48.810   20.405   59.766   17.087   59.399   14.988   68.370   11.296 -8.970860 18.76786 
1 1 1   -8  -35   20 o  133.485   7.0609  213.274   21.530  230.074   31.793  199.044   29.260  135.482   10.314  126.082   10.211 9.399689 14.51337 
1 1 1   -8  -35   21 o   43.544   12.069   25.606   12.465   0.0000   0.0000   25.606   12.465  ?   ?    43.544   12.069 0.000000 12.06910 
1 1 1   -8  -35   22 o   68.400   11.387   62.012   17.228   0.0000   0.0000   62.012   17.228  ?   ?    68.400   11.387 0.000000 11.38730 
1 1 1   -8  -35   23 o   53.366   9.8195   37.221   11.571   44.362   18.119   32.303   15.036   54.792   14.282   47.301   13.309 7.490597 19.52155 
1 1 1   -8  -35   24 o   28.975   10.831   9.9232   9.6801   9.9349   15.765   9.9162   12.264   31.771   13.183   30.152   11.944 1.618683 17.78935 
1 1 1   -8  -35   25 o   44.491   10.131   27.045   10.101   31.160   14.980   23.614   13.678   45.126   13.463   39.725   13.020 5.401363 18.72871 
1 1 1   -8  -35   26 o   35.120   11.275   17.764   10.289   28.178   16.462   11.088   13.180   41.535   14.290   30.412   12.268 11.12323 18.83343 
1 1 1   -8  -35   27 o   17.094   8.4722 -23.1443   12.509 -23.1443   12.509   0.0000   0.0000   17.094   8.4722  ?   ?  0.000000 8.472185 
1 1 1   -8  -35   28 o   24.148   11.171  -2.4961   14.585  -2.4961   14.585   0.0000   0.0000   24.148   11.171  ?   ?  0.000000 11.17128 
1 1 1   -8  -34    1 o   86.583   10.571   88.824   20.548   0.0000   0.0000   88.824   20.548  ?   ?    86.583   10.571 0.000000 10.57126 
1 1 1   -8  -34    2 o  122.953   6.7956  175.230   19.080  187.180   27.057  163.409   26.910  126.462   9.4001  117.936   10.049 8.526039 13.76027 
1 1 1   -8  -34    3 f  119.800   6.8749  166.463   18.802  159.860   26.524  173.132   26.656  116.623   10.018  121.506   9.6488 -4.882706 13.90898 
1 1 1   -8  -34    4 o  132.745   6.9395  204.361   21.044  167.500   29.650  241.782   29.874  119.062   10.987  143.838   9.1067 -24.77588 14.27023 
1 1 1   -8  -34    5 o  322.579   9.2182  1213.54   68.098  1134.88   97.164  1289.49   95.470  308.702   13.764  330.056   12.641 -21.35342 18.68836 
1 1 1   -8  -34    6 o  125.728   6.9696  183.521   20.010  173.270   28.006  194.210   28.599  121.285   10.166  128.576   9.7760 -7.290977 14.10390 
1 1 1   -8  -34    7 o  195.998   10.460  451.688   46.830  451.688   46.830   0.0000   0.0000  195.998   10.460  ?   ?  0.000000 10.46048 
1 1 1   -8  -34    8 o   19.786   9.2455  -9.8035   10.387  -9.8035   10.387   0.0000   0.0000   19.786   9.2455  ?   ?  0.000000 9.245466 
1 1 1   -8  -34    9 o   31.962   9.9878   11.920   8.1209   5.7310   13.129   15.754   10.335   30.581   12.277   36.491   11.245 -5.909496 16.64851 
1 1 1   -8  -34   10 o  142.183   6.8022  234.896   22.107  198.982   31.556  269.510   30.980  129.518   10.724  151.591   8.9548 -22.07310 13.97128 
1 1 1   -8  -34   11 o  150.000   6.7377  261.474   23.110  264.747   32.771  258.235   32.593  149.900   9.5868  148.008   9.6589 1.892242 13.60883 
1 1 1   -8  -34   12 o   44.390   13.469   24.005   14.902   0.0000   0.0000   24.005   14.902  ?   ?    44.390   13.469 0.000000 13.46924 
1 1 1   -8  -34   13 o   98.310   10.018  115.127   22.262  115.127   22.262   0.0000   0.0000   98.310   10.018  ?   ?  0.000000 10.01779 
1 1 1   -8  -34   14 o   42.460   10.505   22.226   10.168   28.137   14.032   15.689   14.756   47.471   12.661   37.968   13.496 9.503834 18.50508 
1 1 1   -8  -34   15 o  141.571   6.9342  234.250   22.436  231.328   32.476  236.918   31.032  139.108   10.256  141.117   9.6506 -2.008453 14.08263 
1 1 1   -8  -34   16 o   98.163   10.101  116.017   22.406   0.0000   0.0000  116.017   22.406  ?   ?    98.163   10.101 0.000000 10.10074 
1 1 1   -8  -34   17 o   73.128   8.5570   64.101   14.074   72.064   21.945   58.538   18.344   75.526   13.153   68.375   12.148 7.151230 17.90413 
1 1 1   -8  -34   18 o   33.793   13.166   10.306   14.689   10.306   14.689   0.0000   0.0000   33.793   13.166  ?   ?  0.000000 13.16551 
1 1 1   -8  -34   19 o   60.300   13.198   47.421   17.736   47.421   17.736   0.0000   0.0000   60.300   13.198  ?   ?  0.000000 13.19755 
1 1 1   -8  -34   20 o   65.571   8.9185   52.765   13.059   57.742   20.306   49.255   17.054   65.803   13.897   61.449   12.531 4.354244 18.71286 
1 1 1   -8  -34   21 o   29.538   10.486   9.9312   8.9070   2.6796   16.323   13.006   10.629   30.162   13.000   32.970   11.475 -2.807554 17.33993 
1 1 1   -8  -34   22 o   54.334   9.3066   37.231   11.175   29.869   16.327   43.721   15.329   46.342   14.106   57.361   12.041 -11.01923 18.54693 
1 1 1   -8  -34   23 o   64.937   10.670   54.827   15.332   0.0000   0.0000   54.827   15.332  ?   ?    64.937   10.670 0.000000 10.66993 
1 1 1   -8  -34   24 o   29.243   11.031   9.5838   10.090   36.723   16.192  -7.6436   12.901   50.442   13.666   22.398   10.411 28.04422 17.18045 
1 1 1   -8  -34   25 o   62.058   7.9965   48.370   11.112   48.535   17.120   48.251   14.607   58.095   13.161   59.730   11.075 -1.634861 17.20098 
1 1 1   -8  -34   26 o   30.111   10.791   11.634   9.4544  -1.4327   15.322   19.667   12.014   26.167   11.855   37.056   12.205 -10.88873 17.01528 
1 1 1   -8  -34   27 f   49.471   10.227   33.704   11.215   23.252   17.643   40.791   14.528   38.415   14.566   52.650   12.265 -14.23486 19.04196 
1 1 1   -8  -34   28 o   21.536   10.274 -10.8080   14.116 -10.8080   14.116   0.0000   0.0000   21.536   10.274  ?   ?  0.000000 10.27385 
1 1 1   -8  -34   29 o   41.163   14.439   29.902   16.849   29.902   16.849   0.0000   0.0000   41.163   14.439  ?   ?  0.000000 14.43937 
1 1 1   -8  -33    1 o  192.163   9.9940  430.970   43.874   0.0000   0.0000  430.970   43.874  ?   ?   192.163   9.9940 0.000000 9.993967 
1 1 1   -8  -33    2 f  296.408   12.231  1032.72   82.929   0.0000   0.0000  1032.72   82.929  ?   ?   296.408   12.231 0.000000 12.23077 
1 1 1   -8  -33    3 o  110.915   6.8605  142.625   17.359  143.393   24.349  141.831   24.754  110.596   9.7018  109.930   9.9296 0.6664352 13.88246 
1 1 1   -8  -33    4 o  108.021   6.7994  135.303   16.752  132.681   23.019  138.256   24.426  106.374   9.5408  108.503   9.9299 -2.129189 13.77057 
1 1 1   -8  -33    5 o  137.612   6.8520  219.343   21.548  202.624   30.379  236.269   30.568  131.422   10.162  142.189   9.4310 -10.76646 13.86427 
1 1 1   -8  -33    6 o  222.453   7.4213  573.375   37.793  625.187   54.797  526.372   52.192  231.131   10.368  211.863   10.782 19.26782 14.95805 
1 1 1   -8  -33    7 o  185.384   6.9735  397.986   29.583  386.794   43.066  407.986   40.708  181.631   10.386  186.881   9.5336 -5.250153 14.09833 
1 1 1   -8  -33    8 o  141.989   9.7811  236.352   31.643  236.352   31.643   0.0000   0.0000  141.989   9.7811  ?   ?  0.000000 9.781131 
1 1 1   -8  -33    9 o  122.900   9.6640  177.403   27.009  177.403   27.009   0.0000   0.0000  122.900   9.6640  ?   ?  0.000000 9.663970 
1 1 1   -8  -33   10 o  100.836   6.4726  118.047   14.883  132.620   22.501  106.712   19.844  106.206   9.3366   95.221   9.2056 10.98531 13.11163 
1 1 1   -8  -33   11 o   27.847   9.8215   8.0165   7.8027  -0.7659   12.279   13.965   10.105   26.113   11.265   34.773   11.176 -8.660219 15.86795 
1 1 1   -8  -33   12 o   52.817   11.451   34.166   13.464   34.166   13.464   0.0000   0.0000   52.817   11.451  ?   ?  0.000000 11.45068 
1 1 1   -8  -33   13 o  148.108   9.6183  258.409   32.480   0.0000   0.0000  258.409   32.480  ?   ?   148.108   9.6183 0.000000 9.618319 
1 1 1   -8  -33   14 o  166.528   9.8112  327.221   37.289   0.0000   0.0000  327.221   37.289  ?   ?   166.528   9.8112 0.000000 9.811171 
1 1 1   -8  -33   15 o   31.397   12.557   6.5514   13.683   0.0000   0.0000   6.5514   13.683  ?   ?    31.397   12.557 0.000000 12.55711 
1 1 1   -8  -33   16 o   33.778   11.293   13.022   10.276   29.498   18.723   5.9189   12.293   48.720   15.156   29.775   11.904 18.94436 19.27248 
1 1 1   -8  -33   17 o  135.794   7.0817  215.786   21.969  207.202   32.622  222.910   29.719  131.213   10.945  136.902   9.5289 -5.688980 14.51162 
1 1 1   -8  -33   18 o   30.896   11.483   9.3626   10.849   8.4172   17.726   9.9289   13.720   35.030   14.193   33.230   12.784 1.799309 19.10136 
1 1 1   -8  -33   19 o  176.577   7.0760  366.428   28.585  332.287   41.523  397.184   39.411  165.254   11.024  182.091   9.4738 -16.83669 14.53535 
1 1 1   -8  -33   20 o   46.193   14.016   27.671   16.135   27.671   16.135   0.0000   0.0000   46.193   14.016  ?   ?  0.000000 14.01563 
1 1 1   -8  -33   21 o   27.966   10.594   7.5265   9.3286   9.2039   16.958   6.7987   11.171   34.171   13.868   28.825   11.405 5.345974 17.95565 
1 1 1   -8  -33   22 o   40.158   10.884   20.795   10.269   47.096   14.926  -2.8419   14.149   60.647   11.146   26.074   11.636 34.57306 16.11335 
1 1 1   -8  -33   23 o   25.466   10.195   4.9839   9.0295   22.974   16.681  -2.4725   10.739   41.614   14.381   22.721   10.139 18.89305 17.59602 
1 1 1   -8  -33   24 o   87.522   10.361   97.866   20.385   0.0000   0.0000   97.866   20.385  ?   ?    87.522   10.361 0.000000 10.36078 
1 1 1   -8  -33   25 o  108.104   7.1483  142.047   17.616  124.140   26.302  156.614   23.723   96.027   12.225  111.300   9.3849 -15.27344 15.41159 
1 1 1   -8  -33   26 o   80.832   7.3024   80.403   13.386   50.740   21.249   99.919   17.236   57.024   15.740   89.082   8.5445 -32.05780 17.90948 
1 1 1   -8  -33   27 o   22.832   9.7208   2.3336   8.9239 -11.4380   14.891   10.051   11.147   22.590   10.712   29.565   11.483 -6.974596 15.70400 
1 1 1   -8  -33   28 o   39.379   11.137   22.163   10.501   50.288   16.640   3.5475   13.537   58.239   12.812   26.776   11.687 31.46277 17.34166 
1 1 1   -8  -33   29 o   28.270   12.332   5.8878   15.056   5.8878   15.056   0.0000   0.0000   28.270   12.332  ?   ?  0.000000 12.33228 
1 1 1   -8  -33   30 o   38.822   14.261   25.897   16.647   25.897   16.647   0.0000   0.0000   38.822   14.261  ?   ?  0.000000 14.26057 
1 1 1   -8  -32    1 o  126.165   6.6847  184.067   19.265  181.398   27.459  186.654   27.036  124.645   9.6856  126.517   9.3885 -1.872093 13.48907 
1 1 1   -8  -32    2 o  175.346   9.7726  358.175   39.128   0.0000   0.0000  358.175   39.128  ?   ?   175.346   9.7726 0.000000 9.772569 
1 1 1   -8  -32    3 o  131.365   9.5211  201.374   28.478   0.0000   0.0000  201.374   28.478  ?   ?   131.365   9.5211 0.000000 9.521116 
1 1 1   -8  -32    4 o   16.752   7.8400  -7.4739   7.5184  -5.0660   9.2415 -12.1868   12.929   20.380   9.2228   22.119   10.329 -1.738770 13.84711 
1 1 1   -8  -32    5 o   46.775   8.0069   26.015   8.2773   38.059   12.188   15.704   11.277   56.441   9.7734   36.957   11.798 19.48420 15.32063 
1 1 1   -8  -32    6 o  144.938   6.5648  242.906   21.756  227.604   31.943  256.145   29.712  139.463   10.059  148.342   8.7764 -8.878815 13.34934 
1 1 1   -8  -32    7 o   20.967   8.6536   1.5041   6.7427   0.3529   11.193   2.1597   8.4472   25.639   10.900   23.629   9.7121 2.010448 14.59938 
1 1 1   -8  -32    8 o  181.243   6.8996  380.111   28.615  378.375   41.552  381.676   39.464  179.857   10.119  180.838   9.5532 -0.9812012 13.91592 
1 1 1   -8  -32    9 o  170.339   9.9711  339.520   38.766  339.520   38.766   0.0000   0.0000  170.339   9.9711  ?   ?  0.000000 9.971070 
1 1 1   -8  -32   10 o   47.289   12.842   27.286   14.278   27.286   14.278   0.0000   0.0000   47.289   12.842  ?   ?  0.000000 12.84194 
1 1 1   -8  -32   11 o  223.889   10.897  589.065   55.761  589.065   55.761   0.0000   0.0000  223.889   10.897  ?   ?  0.000000 10.89692 
1 1 1   -8  -32   12 o  121.724   6.5502  171.815   18.211  162.729   26.655  179.770   24.939  117.553   9.9854  123.943   8.8352 -6.389626 13.33299 
1 1 1   -8  -32   13 o  106.580   9.8058  133.995   23.690   0.0000   0.0000  133.995   23.690  ?   ?   106.580   9.8058 0.000000 9.805840 
1 1 1   -8  -32   14 o  127.216   9.2386  190.174   26.760   0.0000   0.0000  190.174   26.760  ?   ?   127.216   9.2386 0.000000 9.238631 
1 1 1   -8  -32   15 o  196.064   10.249  453.586   45.906   0.0000   0.0000  453.586   45.906  ?   ?   196.064   10.249 0.000000 10.24901 
1 1 1   -8  -32   16 o  119.316   6.8310  165.774   18.606  174.486   26.412  157.191   26.216  121.529   9.5572  115.137   10.032 6.392204 13.85595 
1 1 1   -8  -32   17 o   57.023   10.103   39.446   12.724   36.606   20.084   41.350   16.446   53.851   15.459   57.635   12.782 -3.784245 20.05903 
1 1 1   -8  -32   18 o  252.341   8.1115  746.919   46.862  758.059   67.537  736.576   65.077  251.086   11.766  247.765   11.489 3.320816 16.44481 
1 1 1   -8  -32   19 o   66.599   9.1010   53.315   13.532   38.894   21.161   63.293   17.601   54.852   15.905   71.946   11.022 -17.09409 19.35134 
1 1 1   -8  -32   20 o   76.813   7.8803   70.143   13.680   41.563   19.915   95.675   18.823   56.421   15.100   89.230   9.3402 -32.80944 17.75539 
1 1 1   -8  -32   21 o   91.369   11.991  104.086   24.511  104.086   24.511   0.0000   0.0000   91.369   11.991  ?   ?  0.000000 11.99109 
1 1 1   -8  -32   22 o   56.619   9.3297   39.521   11.688   55.836   17.086   25.172   16.024   66.370   11.655   44.102   14.063 22.26771 18.26450 
1 1 1   -8  -32   23 o   55.040   9.3111   37.662   11.330   41.149   18.885   35.701   14.161   54.847   14.716   52.297   12.059 2.549843 19.02535 
1 1 1   -8  -32   24 o   39.586   10.136   20.154   9.2366   18.851   14.691   21.006   11.878   38.572   13.487   40.023   12.000 -1.450798 18.05210 
1 1 1   -8  -32   25 o   45.818   13.015   28.850   14.308   0.0000   0.0000   28.850   14.308  ?   ?    45.818   13.015 0.000000 13.01458 
1 1 1   -8  -32   26 o   67.259   8.6066   56.647   12.967   58.681   20.005   55.173   17.028   64.333   13.966   63.912   12.064 0.4208984 18.45510 
1 1 1   -8  -32   27 o   24.131   10.171   2.9843   9.6085   21.100   15.559  -8.1845   12.216   38.817   13.851   21.452   10.025 17.36551 17.09826 
1 1 1   -8  -32   28 o   21.090   9.1429   0.7235   8.1680   10.470   15.446  -3.0604   9.6238   31.762   13.102   20.631   9.3662 11.13083 16.10548 
1 1 1   -8  -32   29 o   69.310   7.9445   61.172   12.395   79.240   19.889   49.698   15.849   74.575   12.044   58.642   12.188 15.93301 17.13494 
1 1 1   -8  -32   30 o   56.846   8.6930   42.667   10.969   30.417   18.297   49.541   13.705   42.037   15.018   59.737   10.384 -17.70016 18.25889 
1 1 1   -8  -32   31 o   47.364   14.613   38.861   17.447   38.861   17.447   0.0000   0.0000   47.364   14.613  ?   ?  0.000000 14.61350 
1 1 1   -8  -31    1 o   71.305   7.9656   59.422   12.799   45.187   17.104   77.537   19.294   61.144   12.621   81.051   10.641 -19.90630 16.50769 
1 1 1   -8  -31    2 o  211.983   7.3806  519.032   35.812  526.098   51.223  512.276   50.088  212.585   10.544  209.797   10.447 2.788452 14.84303 
1 1 1   -8  -31    3 o  107.587   9.7327  135.270   23.745   0.0000   0.0000  135.270   23.745  ?   ?   107.587   9.7327 0.000000 9.732717 
1 1 1   -8  -31    4 o  117.381   8.7016  160.298   23.249   0.0000   0.0000  160.298   23.249  ?   ?   117.381   8.7016 0.000000 8.701599 
1 1 1   -8  -31    5 o  291.775   8.4626  985.881   56.545  1088.08   81.377  890.473   78.627  305.155   11.654  275.629   12.476 29.52655 17.07251 
1 1 1   -8  -31    6 o  135.068   6.4443  210.773   19.896  223.598   29.218  199.684   27.169  138.557   9.2515  130.938   9.1081 7.619370 12.98254 
1 1 1   -8  -31    7 o  129.547   6.4350  193.975   19.051  193.672   27.989  194.237   26.004  128.808   9.5465  129.163   8.8355 -0.3553467 13.00775 
1 1 1   -8  -31    8 o  177.547   6.8214  364.373   27.713  397.779   40.319  334.456   38.154  184.791   9.5500  169.309   9.8731 15.48207 13.73610 
1 1 1   -8  -31    9 o   76.155   6.8774   67.501   11.877   85.439   17.731   52.899   15.997   85.295   9.2140   66.509   10.867 18.78586 14.24733 
1 1 1   -8  -31   10 o  162.162   9.8324  307.292   36.380  307.292   36.380   0.0000   0.0000  162.162   9.8324  ?   ?  0.000000 9.832382 
1 1 1   -8  -31   11 o   48.907   12.521   29.215   14.096   29.215   14.096   0.0000   0.0000   48.907   12.521  ?   ?  0.000000 12.52059 
1 1 1   -8  -31   12 o   95.842   6.5862  106.603   14.383  122.660   21.315   93.182   19.488  102.275   9.1890   88.905   9.7200 13.37001 13.37597 
1 1 1   -8  -31   13 o   59.423   9.7728   42.229   12.851   0.0000   0.0000   42.229   12.851  ?   ?    59.423   9.7728 0.000000 9.772807 
1 1 1   -8  -31   14 o  194.738   7.1438  439.792   31.838  414.325   45.211  464.846   44.843  187.723   10.548  199.185   9.8512 -11.46196 14.43292 
1 1 1   -8  -31   15 o  145.021   9.6243  246.986   31.815   0.0000   0.0000  246.986   31.815  ?   ?   145.021   9.6243 0.000000 9.624310 
1 1 1   -8  -31   16 o   63.769   11.031   49.213   15.543   0.0000   0.0000   49.213   15.543  ?   ?    63.769   11.031 0.000000 11.03118 
1 1 1   -8  -31   17 o   46.239   10.225   26.104   10.551   16.733   14.384   37.018   15.523   38.776   13.357   54.684   12.636 -15.90799 18.38687 
1 1 1   -8  -31   18 o   92.307   6.8700   99.477   14.433   91.345   21.033  106.714   19.843   87.285   10.737   94.949   9.2326 -7.664238 14.16102 
1 1 1   -8  -31   19 o   90.935   7.4196   97.045   15.333  108.664   22.256   86.550   21.153   95.253   10.359   84.589   11.182 10.66370 15.24304 
1 1 1   -8  -31   20 o   85.264   7.6375   85.707   14.771   62.819   21.375  106.626   20.434   70.690   13.685   94.475   9.5668 -23.78484 16.69707 
1 1 1   -8  -31   21 o   66.913   9.1740   53.986   13.702   56.561   21.555   52.239   17.750   66.284   14.582   64.544   12.447 1.739685 19.17246 
1 1 1   -8  -31   22 o   57.246   13.646   42.401   17.654   42.401   17.654   0.0000   0.0000   57.246   13.646  ?   ?  0.000000 13.64596 
1 1 1   -8  -31   23 o  101.211   7.4564  121.773   17.179  142.554   25.889  105.425   22.963  107.640   10.630   92.166   11.091 15.47425 15.36244 
1 1 1   -8  -31   24 o   33.822   10.833   14.112   9.5013   7.9393   16.762   17.034   11.533   33.277   13.680   36.882   11.947 -3.605247 18.16192 
1 1 1   -8  -31   25 o   24.149   9.6138   4.4239   7.9835  -1.3429   13.107   7.8253   10.066   25.699   11.348   28.505   10.954 -2.806112 15.77290 
1 1 1   -8  -31   26 o   56.155   12.671   42.655   15.923   0.0000   0.0000   42.655   15.923  ?   ?    56.155   12.671 0.000000 12.67087 
1 1 1   -8  -31   27 o   28.061   10.856   7.9439   9.9329   37.833   16.164 -10.1899   12.590   51.749   13.490   21.334   10.036 30.41493 16.81333 
1 1 1   -8  -31   28 o   55.336   14.495   45.445   18.604   45.445   18.604   0.0000   0.0000   55.336   14.495  ?   ?  0.000000 14.49501 
1 1 1   -8  -31   29 o   76.368   7.9778   73.336   13.761   97.541   21.152   55.574   18.120   84.847   11.144   61.893   13.175 22.95399 17.25605 
1 1 1   -8  -31   30 o   38.272   10.985   20.732   10.142   1.9334   16.190   32.874   13.012   27.806   12.426   47.603   11.944 -19.79704 17.23556 
1 1 1   -8  -31   31 o   22.669   10.302  -1.9640   11.681  -1.9640   11.681   0.0000   0.0000   22.669   10.302  ?   ?  0.000000 10.30236 
1 1 1   -8  -31   32 o   31.020   12.309   12.972   13.046   12.972   13.046   0.0000   0.0000   31.020   12.309  ?   ?  0.000000 12.30882 
1 1 1   -8  -30    1 o  199.181   7.1907  457.622   32.780  434.377   47.217  479.248   45.543  193.307   10.697  203.297   9.8011 -9.989532 14.50801 
1 1 1   -8  -30    2 o  223.402   7.4686  575.898   38.195  593.285   54.964  559.659   53.116  225.985   10.639  219.488   10.588 6.497345 15.00992 
1 1 1   -8  -30    3 o  191.900   6.9533  424.772   30.539  478.248   44.655  377.788   41.857  203.069   9.6198  180.304   10.168 22.76500 13.99728 
1 1 1   -8  -30    4 o  361.276   9.7171  1512.37   80.404  1597.06  115.195  1431.93  112.278  369.347   13.628  349.479   14.043 19.86774 19.56888 
1 1 1   -8  -30    5 o  146.367   8.8586  248.610   29.585   0.0000   0.0000  248.610   29.585  ?   ?   146.367   8.8586 0.000000 8.858597 
1 1 1   -8  -30    6 o   31.516   9.4000   11.640   7.3034   7.2546   11.494   14.610   9.4584   30.430   11.703   35.358   10.731 -4.927755 15.87806 
1 1 1   -8  -30    7 o  255.214   7.8616  752.961   45.941  816.142   66.185  694.215   63.820  264.682   10.931  243.885   11.447 20.79715 15.82786 
1 1 1   -8  -30    8 o  195.902   7.0321  443.287   31.529  468.658   45.699  420.239   43.557  200.673   9.9650  189.977   10.037 10.69565 14.14358 
1 1 1   -8  -30    9 o  132.128   9.5359  203.621   28.690  203.621   28.690   0.0000   0.0000  132.128   9.5359  ?   ?  0.000000 9.535945 
1 1 1   -8  -30   10 o  104.488   6.4456  126.365   15.364  142.544   22.714  112.718   20.861  110.506   9.0452   98.109   9.3897 12.39664 13.03772 
1 1 1   -8  -30   11 o  223.503   7.4257  578.044   37.994  605.735   54.786  552.386   52.736  227.725   10.523  217.410   10.613 10.31560 14.94551 
1 1 1   -8  -30   13 o  233.861   7.6075  633.748   40.730  620.373   58.576  646.269   56.674  229.955   11.145  234.996   10.547 -5.040863 15.34433 
1 1 1   -8  -30   14 o  134.704   6.4599  210.019   19.890  235.051   28.670  186.790   27.618  141.936   8.8552  126.261   9.6138 15.67552 13.07061 
1 1 1   -8  -30   15 o  173.947   6.8873  350.510   27.410  360.938   39.518  340.843   38.050  175.559   9.8588  170.620   9.7689 4.938782 13.87899 
1 1 1   -8  -30   16 o  220.880   10.626  573.492   53.646   0.0000   0.0000  573.492   53.646  ?   ?   220.880   10.626 0.000000 10.62559 
1 1 1   -8  -30   17 o   51.047   11.976   32.008   13.771   0.0000   0.0000   32.008   13.771  ?   ?    51.047   11.976 0.000000 11.97571 
1 1 1   -8  -30   18 o   42.427   10.435   22.005   10.078   38.420   13.741   2.8965   14.826   56.145   11.070   30.437   12.719 25.70885 16.86178 
1 1 1   -8  -30   19 o  125.528   6.7686  183.324   19.406  149.959   26.950  219.252   27.966  112.263   10.597  136.571   8.9824 -24.30817 13.89191 
1 1 1   -8  -30   20 o   67.773   8.6192   54.619   13.089   61.621   21.708   50.620   16.406   70.226   13.976   64.311   11.553 5.915253 18.13262 
1 1 1   -8  -30   21 o   49.491   10.953   30.281   12.097  -1.2428   19.215   50.983   15.571   31.995   13.945   64.610   10.900 -32.61482 17.69962 
1 1 1   -8  -30   22 o   40.706   11.831   20.533   11.695   31.539   18.759   13.535   14.959   49.772   15.114   36.378   13.490 13.39441 20.25921 
1 1 1   -8  -30   23 o   98.685   11.607  119.965   25.757  119.965   25.757   0.0000   0.0000   98.685   11.607  ?   ?  0.000000 11.60713 
1 1 1   -8  -30   24 o   91.481   10.281  102.618   21.189   0.0000   0.0000  102.618   21.189  ?   ?    91.481   10.281 0.000000 10.28128 
1 1 1   -8  -30   25 o   84.117   7.7533   84.958   14.783   56.340   22.504  106.681   19.606   64.105   15.488   93.462   9.2730 -29.35760 18.05197 
1 1 1   -8  -30   26 o   35.162   12.827   14.420   13.432   0.0000   0.0000   14.420   13.432  ?   ?    35.162   12.827 0.000000 12.82652 
1 1 1   -8  -30   27 o   83.061   10.507   87.875   19.560   0.0000   0.0000   87.875   19.560  ?   ?    83.061   10.507 0.000000 10.50723 
1 1 1   -8  -30   28 o   64.525   8.2181   51.700   11.881   54.884   17.319   48.870   16.328   63.682   12.309   60.025   12.280 3.657543 17.38733 
1 1 1   -8  -30   29 o   37.293   10.650   18.686   9.5562   28.585   13.947   9.9253   13.120   44.826   12.887   30.942   12.322 13.88420 17.83013 
1 1 1   -8  -30   30 f   14.825   7.1565 -10.0844   7.3215  -2.8570   10.808 -16.2136   9.9530   21.973   9.9558   16.347   7.9930 5.626139 12.76744 
1 1 1   -8  -30   31 o   53.617   9.5707   38.410   11.332   31.941   17.412   43.164   14.926   44.402   14.696   54.518   12.243 -10.11545 19.12794 
1 1 1   -8  -30   32 o   20.959   9.9906 -10.8232   13.295 -10.8232   13.295   0.0000   0.0000   20.959   9.9906  ?   ?  0.000000 9.990627 
1 1 1   -8  -30   33 o   68.438   13.763   74.024   20.843   74.024   20.843   0.0000   0.0000   68.438   13.763  ?   ?  0.000000 13.76265 
1 1 1   -8  -29    1 o  288.069   12.240  964.540   80.647  964.540   80.647   0.0000   0.0000  288.069   12.240  ?   ?  0.000000 12.24005 
1 1 1   -8  -29    2 o   46.581   8.0651   25.714   8.3005   24.195   13.202   26.707   10.674   44.965   12.404   47.175   10.170 -2.209736 16.04065 
1 1 1   -8  -29    3 o  239.430   7.5832  661.018   41.570  710.296   60.116  615.862   57.547  247.507   10.620  230.357   10.929 17.15033 15.23854 
1 1 1   -8  -29    4 o  170.252   6.7171  334.096   26.165  333.419   38.183  334.696   35.925  169.536   9.8671  169.983   9.2542 -0.4465179 13.52776 
1 1 1   -8  -29    5 o  271.351   8.0893  849.885   50.264  935.836   72.430  770.041   69.810  283.879   11.151  257.240   11.870 26.63867 16.28656 
1 1 1   -8  -29    6 o   70.185   9.2361   57.890   14.500   0.0000   0.0000   57.890   14.500  ?   ?    70.185   9.2361 0.000000 9.236104 
1 1 1   -8  -29    7 o  125.835   8.7751  183.825   25.155   0.0000   0.0000  183.825   25.155  ?   ?   125.835   8.7751 0.000000 8.775135 
1 1 1   -8  -29    8 o  186.326   10.112  403.606   43.032  403.606   43.032   0.0000   0.0000  186.326   10.112  ?   ?  0.000000 10.11227 
1 1 1   -8  -29    9 o  296.089   8.5150  1014.29   57.737  1121.43   82.956  913.632   80.408  310.087   11.691  279.458   12.583 30.62909 17.17611 
1 1 1   -8  -29   10 o  108.026   6.3538  134.895   15.665  154.824   23.495  118.944   21.020  115.305   8.9586  100.931   9.1850 14.37342 12.83044 
1 1 1   -8  -29   11 o  259.988   11.210  789.291   66.657   0.0000   0.0000  789.291   66.657  ?   ?   259.988   11.210 0.000000 11.21019 
1 1 1   -8  -29   12 o  107.587   6.4626  133.939   15.866  144.617   23.414  124.875   21.573  111.272   9.2630  103.358   9.2010 7.913895 13.05604 
1 1 1   -8  -29   13 o  123.822   9.6097  179.233   27.064  179.233   27.064   0.0000   0.0000  123.822   9.6097  ?   ?  0.000000 9.609722 
1 1 1   -8  -29   14 o   33.168   12.129   10.580   12.022   10.580   12.022   0.0000   0.0000   33.168   12.129  ?   ?  0.000000 12.12912 
1 1 1   -8  -29   15 o  168.738   6.7573  329.436   26.086  299.038   37.415  358.190   36.389  159.765   10.270  175.309   9.0854 -15.54384 13.71191 
1 1 1   -8  -29   16 o  152.938   6.6642  270.772   23.309  249.513   33.277  291.248   32.659  145.890   10.011  157.979   9.0557 -12.08882 13.49890 
1 1 1   -8  -29   17 o   90.922   6.8767   96.169   14.227   94.403   19.397   98.226   20.931   89.456   9.6089   91.111   10.196 -1.654312 14.01035 
1 1 1   -8  -29   18 o  132.137   9.5975  205.087   28.874   0.0000   0.0000  205.087   28.874  ?   ?   132.137   9.5975 0.000000 9.597494 
1 1 1   -8  -29   19 o  168.582   6.8649  329.909   26.475  349.626   38.088  311.477   36.826  172.501   9.6703  162.683   9.9217 9.817535 13.85476 
1 1 1   -8  -29   20 o   32.328   10.456   12.019   8.8368   24.818   13.147   1.4716   11.935   44.936   12.372   26.907   11.339 18.02925 16.78174 
1 1 1   -8  -29   21 o   88.920   7.4490   92.679   15.045   70.737   21.671  113.093   20.903   75.854   12.925   97.668   9.4541 -21.81375 16.01386 
1 1 1   -8  -29   22 o  116.300   7.2056  158.273   19.117  174.653   28.507  144.889   25.769  120.899   10.386  110.067   10.334 10.83217 14.65129 
1 1 1   -8  -29   23 o   70.713   8.2105   59.520   13.063   64.583   18.913   54.902   18.062   72.362   11.808   66.398   12.320 5.963379 17.06506 
1 1 1   -8  -29   24 o   84.903   11.228   88.607   21.318   88.607   21.318   0.0000   0.0000   84.903   11.228  ?   ?  0.000000 11.22761 
1 1 1   -8  -29   25 o  102.955   11.249  131.128   26.118  131.128   26.118   0.0000   0.0000  102.955   11.249  ?   ?  0.000000 11.24895 
1 1 1   -8  -29   26 o   38.105   11.450   18.438   10.805   28.140   17.252   12.176   13.861   46.072   14.580   34.132   12.917 11.93965 19.47890 
1 1 1   -8  -29   27 o   59.372   9.1517   43.773   12.056   18.765   18.868   61.029   15.674   39.821   15.071   69.758   10.094 -29.93735 18.13907 
1 1 1   -8  -29   28 o   26.008   10.627   4.6080   10.040   0.0000   0.0000   4.6080   10.040  ?   ?    26.008   10.627 0.000000 10.62748 
1 1 1   -8  -29   29 o   60.181   8.4328   45.224   11.315   49.847   18.700   42.553   14.213   59.294   13.985   56.555   11.357 2.739578 18.01604 
1 1 1   -8  -29   30 o   36.779   11.153   18.287   10.218   45.512   16.358   0.8645   13.086   56.857   12.853   25.990   11.413 30.86667 17.18898 
1 1 1   -8  -29   31 o   51.841   14.568   41.504   18.028   41.504   18.028   0.0000   0.0000   51.841   14.568  ?   ?  0.000000 14.56848 
1 1 1   -8  -29   32 o   77.492   7.4987   75.520   13.155   67.919   19.011   82.503   18.222   68.374   12.592   77.954   10.460 -9.579430 16.37025 
1 1 1   -8  -29   33 o   45.482   11.976   30.806   12.657   0.0000   0.0000   30.806   12.657  ?   ?    45.482   11.976 0.000000 11.97614 
1 1 1   -8  -29   34 o   27.835   12.197   5.5715   14.872   5.5715   14.872   0.0000   0.0000   27.835   12.197  ?   ?  0.000000 12.19684 
1 1 1   -8  -28    1 o  191.651   10.254  425.295   44.889  425.295   44.889   0.0000   0.0000  191.651   10.254  ?   ?  0.000000 10.25441 
1 1 1   -8  -28    2 o  118.767   9.5503  163.771   25.783  163.771   25.783   0.0000   0.0000  118.767   9.5503  ?   ?  0.000000 9.550325 
1 1 1   -8  -28    3 f   85.877   6.4346   85.262   12.576   86.332   18.916   84.415   16.834   85.941   9.7750   85.135   8.7499 0.8051224 13.11914 
1 1 1   -8  -28    4 o  144.827   6.4557  241.663   21.380  266.385   31.400  220.298   29.191  151.703   9.0704  137.872   9.2901 13.83148 12.98376 
1 1 1   -8  -28    5 o  386.206   10.156  1724.90   89.835  1821.66  128.434  1632.21  125.702  395.243   14.198  373.871   14.695 21.37170 20.43339 
1 1 1   -8  -28    6 o  248.257   7.7410  710.656   44.002  748.056   63.468  676.044   61.057  253.971   10.927  241.379   11.064 12.59253 15.54978 
1 1 1   -8  -28    8 o  129.076   8.6507  193.138   25.450   0.0000   0.0000  193.138   25.450  ?   ?   129.076   8.6507 0.000000 8.650662 
1 1 1   -8  -28    9 o   85.342   6.4055   84.290   12.440   77.549   18.006   90.445   17.207   81.282   9.8652   88.090   8.6317 -6.808212 13.10833 
1 1 1   -8  -28   10 o  217.724   10.222  550.641   50.876   0.0000   0.0000  550.641   50.876  ?   ?   217.724   10.222 0.000000 10.22163 
1 1 1   -8  -28   11 o  192.956   6.9981  429.737   30.904  440.267   44.734  420.123   42.745  194.596   10.062  190.139   9.8399 4.456543 14.07359 
1 1 1   -8  -28   12 o   70.549   6.9642   57.941   11.117   64.923   16.715   52.404   14.886   74.138   10.097   66.475   10.084 7.662506 14.27035 
1 1 1   -8  -28   13 o   52.408   7.5784   32.365   8.8408   38.962   12.679   26.122   12.334   57.108   10.051   46.423   11.618 10.68462 15.36287 
1 1 1   -8  -28   14 o  158.090   9.7539  291.454   35.177  291.454   35.177   0.0000   0.0000  158.090   9.7539  ?   ?  0.000000 9.753907 
1 1 1   -8  -28   15 o   94.894   9.9105  105.858   21.242  105.858   21.242   0.0000   0.0000   94.894   9.9105  ?   ?  0.000000 9.910462 
1 1 1   -8  -28   16 o  153.796   6.6438  273.592   23.369  268.554   33.871  278.168   32.283  151.568   9.8008  154.456   9.1584 -2.888718 13.41390 
1 1 1   -8  -28   17 o   84.100   9.8840   83.526   18.693   0.0000   0.0000   83.526   18.693  ?   ?    84.100   9.8840 0.000000 9.884046 
1 1 1   -8  -28   18 o   28.998   10.203   8.6997   8.4161   1.5214   12.339   14.944   11.508   27.468   11.549   36.306   11.945 -8.837708 16.61548 
1 1 1   -8  -28   19 o   63.831   12.150   49.582   17.129   0.0000   0.0000   49.582   17.129  ?   ?    63.831   12.150 0.000000 12.14972 
1 1 1   -8  -28   20 o   51.320   8.9156   31.570   10.109   33.768   13.245   28.504   15.644   52.565   11.326   48.169   13.583 4.395916 17.68571 
1 1 1   -8  -28   21 o   69.760   7.8921   57.330   12.400   67.427   17.162   46.303   17.935   75.090   10.236   61.174   13.179 13.91660 16.68704 
1 1 1   -8  -28   22 o  114.375   6.9905  152.521   18.242  158.109   26.425  147.433   25.213  115.426   10.088  111.477   9.9710 3.948730 14.18386 
1 1 1   -8  -28   23 o   79.682   8.2708   75.125   14.888  105.465   23.027   53.332   19.516   93.567   10.942   65.267   13.490 28.29990 17.36968 
1 1 1   -8  -28   24 o  243.247   7.9764  695.222   44.419  709.238   63.970  682.173   61.724  242.481   11.541  237.999   11.346 4.482162 16.18414 
1 1 1   -8  -28   25 o   44.972   13.886   25.531   15.749   25.531   15.749   0.0000   0.0000   44.972   13.886  ?   ?  0.000000 13.88572 
1 1 1   -8  -28   26 o  103.872   10.325  131.922   24.260  131.922   24.260   0.0000   0.0000  103.872   10.325  ?   ?  0.000000 10.32467 
1 1 1   -8  -28   27 o   54.968   9.2898   37.406   11.290   26.383   16.314   47.536   15.639   44.804   14.178   60.982   11.611 -16.17754 18.32540 
1 1 1   -8  -28   28 o   29.849   10.635   10.098   9.1689   4.4708   13.245   15.277   12.706   28.772   12.023   35.539   12.533 -6.767973 17.36725 
1 1 1   -8  -28   29 o   49.920   12.928   33.985   14.911   0.0000   0.0000   33.985   14.911  ?   ?    49.920   12.928 0.000000 12.92803 
1 1 1   -8  -28   30 o   64.405   12.178   55.946   17.322   55.946   17.322   0.0000   0.0000   64.405   12.178  ?   ?  0.000000 12.17839 
1 1 1   -8  -28   31 o   31.701   10.954   12.835   9.6774   16.461   15.260   10.396   12.516   35.757   13.549   30.898   12.119 4.859825 18.17818 
1 1 1   -8  -28   32 o   20.397   9.0392  -0.8632   8.3872 -14.3539   14.053   6.6015   10.453   21.082   10.109   26.872   10.895 -5.789955 14.86237 
1 1 1   -8  -28   33 o   20.156   8.6967   0.9775   7.3209   8.2757   11.810  -3.5774   9.3299   28.375   11.552   19.889   9.1032 8.486359 14.70779 
1 1 1   -8  -28   34 o   27.913   10.656   9.5377   9.4837   17.502   15.277   4.5441   12.097   34.634   13.445   26.104   11.220 8.529799 17.51197 
1 1 1   -8  -28   35 o   30.452   12.722   11.202   14.825   11.202   14.825   0.0000   0.0000   30.452   12.722  ?   ?  0.000000 12.72174 
1 1 1   -8  -27    1 o  158.643   6.5300  289.681   23.698  330.168   35.206  256.142   32.044  169.069   9.1174  148.807   9.4421 20.26166 13.12550 
1 1 1   -8  -27    2 o  189.396   6.9107  412.883   29.955  412.910   43.864  412.860   41.005  188.945   10.164  189.042   9.4923 -0.9672546E-01 13.90737 
1 1 1   -8  -27    3 o  225.343   10.808  587.605   55.672  587.605   55.672   0.0000   0.0000  225.343   10.808  ?   ?  0.000000 10.80843 
1 1 1   -8  -27    4 o  244.253   11.158  690.776   62.314  690.776   62.314   0.0000   0.0000  244.253   11.158  ?   ?  0.000000 11.15827 
1 1 1   -8  -27    5 o  239.255   7.5921  659.370   41.588  696.636   60.076  625.078   57.629  245.342   10.707  232.345   10.850 12.99710 15.24330 
1 1 1   -8  -27    6 o  176.545   9.8067  360.810   39.533  360.810   39.533   0.0000   0.0000  176.545   9.8067  ?   ?  0.000000 9.806651 
1 1 1   -8  -27    7 f   51.882   7.4011   31.598   8.5533   31.232   13.696   31.832   10.951   50.920   11.941   51.708   9.5918 -0.7880554 15.31656 
1 1 1   -8  -27    8 o   69.563   9.3781   56.842   14.575   0.0000   0.0000   56.842   14.575  ?   ?    69.563   9.3781 0.000000 9.378103 
1 1 1   -8  -27    9 o  113.092   8.7309  148.410   22.460   0.0000   0.0000  148.410   22.460  ?   ?   113.092   8.7309 0.000000 8.730919 
1 1 1   -8  -27   10 o  186.202   6.8994  399.664   29.400  411.947   42.619  388.513   40.608  188.490   9.8979  183.075   9.7105 5.414810 13.86586 
1 1 1   -8  -27   11 o  258.102   7.8898  768.955   46.628  823.571   67.142  718.078   64.803  266.244   11.024  248.458   11.408 17.78584 15.86441 
1 1 1   -8  -27   12 o  187.521   6.8782  405.646   29.518  438.414   42.497  375.098   41.032  194.390   9.5657  179.667   10.002 14.72336 13.83968 
1 1 1   -8  -27   13 o   41.418   9.0000   20.605   8.3006   21.951   12.843   19.639   10.878   42.900   12.377   40.505   11.293 2.394608 16.75439 
1 1 1   -8  -27   14 o  113.812   6.2475  149.649   16.238  177.184   23.806  125.694   22.205  123.491   8.4603  103.721   9.4419 19.77011 12.67782 
1 1 1   -8  -27   15 o  249.217   11.239  725.617   64.046  725.617   64.046   0.0000   0.0000  249.217   11.239  ?   ?  0.000000 11.23917 
1 1 1   -8  -27   16 o   90.643   9.9386   96.637   20.314   96.637   20.314   0.0000   0.0000   90.643   9.9386  ?   ?  0.000000 9.938600 
1 1 1   -8  -27   17 o  165.639   6.7341  317.261   25.517  352.665   36.983  285.090   35.254  173.973   9.3068  156.198   9.8962 17.77538 13.58491 
1 1 1   -8  -27   18 o  189.193   7.1199  414.372   30.825  376.415   43.377  453.095   43.813  179.221   10.605  197.016   9.7307 -17.79544 14.39293 
1 1 1   -8  -27   19 o  194.464   7.1783  438.109   31.946  434.190   45.391  441.956   44.969  192.507   10.323  194.302   10.131 -1.795776 14.46373 
1 1 1   -8  -27   21 o   73.680   7.4246   63.595   12.370   50.902   16.634   79.301   18.503   64.777   11.629   81.686   10.095 -16.90874 15.39933 
1 1 1   -8  -27   22 o   33.803   10.894   13.188   9.5973   15.923   13.004   9.9162   14.222   37.610   12.705   34.032   13.036 3.577126 18.20315 
1 1 1   -8  -27   23 o  108.944   6.8607  138.312   17.047  140.437   25.318  136.550   23.058  108.689   10.283  107.459   9.4564 1.230324 13.97040 
1 1 1   -8  -27   24 o   96.051   7.0171  107.954   15.344  119.334   22.897   98.676   20.674   99.949   10.133   90.813   10.101 9.135506 14.30775 
1 1 1   -8  -27   25 o   22.108   9.8886  -3.7806   10.279   20.921   16.661 -18.9621   13.061   42.147   14.379   19.940   9.6090 22.20687 17.29452 
1 1 1   -8  -27   26 o   54.171   14.948   38.296   19.167   38.296   19.167   0.0000   0.0000   54.171   14.948  ?   ?  0.000000 14.94765 
1 1 1   -8  -27   27 o  114.271   10.862  160.565   28.113  160.565   28.113   0.0000   0.0000  114.271   10.862  ?   ?  0.000000 10.86242 
1 1 1   -8  -27   28 o   77.452   7.7528   72.095   13.581   92.450   21.705   59.001   17.409   85.719   11.322   68.107   11.563 17.61184 16.18347 
1 1 1   -8  -27   29 o   68.690   8.4147   57.751   12.974   67.179   19.980   50.878   17.060   71.531   12.647   62.207   12.398 9.324306 17.71047 
1 1 1   -8  -27   30 o   57.818   12.116   44.567   15.544   0.0000   0.0000   44.567   15.544  ?   ?    57.818   12.116 0.000000 12.11589 
1 1 1   -8  -27   31 o   28.577   10.019   9.7354   8.1106   11.593   12.982   8.5465   10.387   32.270   12.430   28.786   11.111 3.484627 16.67193 
1 1 1   -8  -27   32 o   37.558   12.719   19.544   13.031   0.0000   0.0000   19.544   13.031  ?   ?    37.558   12.719 0.000000 12.71850 
1 1 1   -8  -27   33 o   27.225   10.165   8.6172   8.5197   20.360   15.060   3.0898   10.332   37.551   13.599   24.532   10.453 13.01851 17.15174 
1 1 1   -8  -27   34 o   51.160   9.2550   34.818   10.455   38.513   15.089   31.405   14.500   50.557   12.960   45.276   13.177 5.280678 18.48223 
1 1 1   -8  -27   35 o   28.461   10.812   10.113   9.7329   36.719   15.241  -8.2089   12.648   48.440   13.315   21.215   10.004 27.22478 16.65381 
1 1 1   -8  -27   36 o   13.771   6.8760 -20.5040   8.8810 -20.5040   8.8810   0.0000   0.0000   13.771   6.8760  ?   ?  0.000000 6.875961 
1 1 1   -8  -26    1 o  192.944   6.9146  428.229   30.535  476.412   44.817  386.485   41.715  203.194   9.6488  182.921   9.9857 20.27301 13.88574 
1 1 1   -8  -26    2 o  141.280   6.3955  229.717   20.660  260.503   30.868  204.736   27.806  150.187   9.0069  133.060   9.1719 17.12741 12.85486 
1 1 1   -8  -26    3 o  362.514   9.6028  1514.53   79.733  1762.72  114.471  1280.65  111.123  390.301   12.811  332.117   14.631 58.18420 19.44730 
1 1 1   -8  -26    4 o  405.451   15.187  1910.32  140.910  1910.32  140.910   0.0000   0.0000  405.451   15.187  ?   ?  0.000000 15.18697 
1 1 1   -8  -26    5 o  334.154   13.266  1294.65  101.420  1294.65  101.420   0.0000   0.0000  334.154   13.266  ?   ?  0.000000 13.26609 
1 1 1   -8  -26    6 o  159.070   9.6807  292.729   35.134  292.729   35.134   0.0000   0.0000  159.070   9.6807  ?   ?  0.000000 9.680703 
1 1 1   -8  -26    7 o  350.898   9.4555  1420.48   75.992  1540.62  108.868  1306.32  106.123  364.397   13.054  335.255   13.838 29.14255 19.02317 
1 1 1   -8  -26    8 o  216.690   10.148  543.179   50.272   0.0000   0.0000  543.179   50.272  ?   ?   216.690   10.148 0.000000 10.14828 
1 1 1   -8  -26    9 o   63.010   9.0856   46.709   12.745   0.0000   0.0000   46.709   12.745  ?   ?    63.010   9.0856 0.000000 9.085571 
1 1 1   -8  -26   10 o  137.385   8.8854  218.577   27.834   0.0000   0.0000  218.577   27.834  ?   ?   137.385   8.8854 0.000000 8.885402 
1 1 1   -8  -26   11 o   66.222   7.1413   51.061   10.670   62.445   16.139   42.221   14.222   72.856   9.9205   59.501   10.825 13.35515 14.68325 
1 1 1   -8  -26   12 o  392.869   10.315  1787.43   92.818  1843.78  132.369  1732.92  130.188  397.012   14.569  384.759   14.787 12.25342 20.75852 
1 1 1   -8  -26   13 o  295.029   8.5281  1005.77   57.618  1035.84   82.511  977.136   80.495  298.211   12.095  289.602   12.152 8.609589 17.14477 
1 1 1   -8  -26   14 o  327.785   9.0687  1243.62   68.080  1393.96   97.436  1100.20   95.163  345.648   12.316  306.436   13.580 39.21210 18.33348 
1 1 1   -8  -26   15 o   61.860   7.1710   44.711   9.9810   62.793   15.714   32.483   12.923   73.004   9.6235   51.879   11.195 21.12516 14.76249 
1 1 1   -8  -26   16 o   44.663   12.518   23.999   13.328   23.999   13.328   0.0000   0.0000   44.663   12.518  ?   ?  0.000000 12.51777 
1 1 1   -8  -26   17 o  180.319   10.004  379.119   41.192  379.119   41.192   0.0000   0.0000  180.319   10.004  ?   ?  0.000000 10.00414 
1 1 1   -8  -26   18 f  275.159   8.1931  877.547   51.624  992.933   74.072  768.569   71.986  291.371   11.110  255.702   12.317 35.66858 16.58699 
1 1 1   -8  -26   19 o  279.991   8.4020  909.828   53.868  826.093   76.325  992.937   76.039  264.733   12.613  291.001   11.421 -26.26843 17.01495 
1 1 1   -8  -26   20 f   58.718   8.9119   40.941   11.620   38.159   15.662   44.348   17.329   55.873   12.537   60.229   12.937 -4.355835 18.01522 
1 1 1   -8  -26   21 o  118.558   9.6158  165.027   25.910   0.0000   0.0000  165.027   25.910  ?   ?   118.558   9.6158 0.000000 9.615753 
1 1 1   -8  -26   22 o   36.242   10.988   15.581   9.9197  -1.5631   13.561   35.310   14.548   27.067   11.757   53.647   12.116 -26.57953 16.88288 
1 1 1   -8  -26   23 o  124.873   6.5362  181.039   18.646  182.499   26.413  179.589   26.326  124.568   9.3167  123.550   9.3646 1.018135 13.20967 
1 1 1   -8  -26   24 f   39.329   11.903   18.619   11.648   37.615   18.431   5.9878   15.030   54.756   14.468   32.206   13.061 22.54990 19.49170 
1 1 1   -8  -26   25 o   82.015   8.1528   79.452   15.126  122.620   23.146   47.275   19.983  101.347   10.097   61.086   14.490 40.26032 17.66076 
1 1 1   -8  -26   26 o   37.397   11.165   17.073   10.300   28.050   17.882   11.623   12.600   47.347   14.824   33.775   12.407 13.57292 19.33111 
1 1 1   -8  -26   27 o   31.681   13.331   3.8344   16.460   3.8344   16.460   0.0000   0.0000   31.681   13.331  ?   ?  0.000000 13.33114 
1 1 1   -8  -26   28 o   59.446   14.438   46.821   19.478   46.821   19.478   0.0000   0.0000   59.446   14.438  ?   ?  0.000000 14.43843 
1 1 1   -8  -26   29 o   75.731   12.706   74.126   21.278   74.126   21.278   0.0000   0.0000   75.731   12.706  ?   ?  0.000000 12.70591 
1 1 1   -8  -26   30 o   83.991   7.6083   85.180   14.491   74.555   22.030   93.282   19.238   74.820   13.333   86.478   9.8814 -11.65831 16.59558 
1 1 1   -8  -26   31 o   18.794   8.6674  -5.4798   8.6809   0.0000   0.0000  -5.4798   8.6809  ?   ?    18.794   8.6674 0.000000 8.667401 
1 1 1   -8  -26   32 o   34.990   10.583   16.109   9.2090   29.791   13.278   3.4284   12.783   46.457   12.283   27.226   11.614 19.23138 16.90424 
1 1 1   -8  -26   33 f   94.046   7.1588  108.490   15.318  134.472   23.664   89.750   20.097  101.325   10.332   82.041   10.960 19.28436 15.06181 
1 1 1   -8  -26   34 o   37.634   10.423   19.495   9.3010   23.893   13.483   15.503   12.847   40.231   12.907   33.881   12.513 6.349064 17.97714 
1 1 1   -8  -26   35 o   53.659   9.6356   38.684   11.417   42.243   17.468   36.029   15.085   51.517   14.291   48.538   13.208 2.979095 19.45952 
1 1 1   -8  -26   36 o   27.863   11.032   9.0109   10.457  -2.5333   14.798   20.526   14.779   24.809   11.396   36.449   13.429 -11.63923 17.61220 
1 1 1   -8  -26   37 o   48.389   14.850   41.850   18.046   41.850   18.046   0.0000   0.0000   48.389   14.850  ?   ?  0.000000 14.84991 
1 1 1   -8  -25    1 o  343.101   9.3079  1354.77   73.143  1457.37  105.157  1258.61  101.803  355.210   12.935  329.953   13.487 25.25677 18.68778 
1 1 1   -8  -25    2 o  347.001   9.3123  1385.91   74.010  1619.17  106.374  1167.03  103.039  374.503   12.407  317.509   14.192 56.99445 18.85094 
1 1 1   -8  -25    3 o  435.315   10.987  2184.37  109.561  2487.86  156.624  1893.57  153.313  463.560   14.757  403.810   16.597 59.74899 22.20895 
1 1 1   -8  -25    4 o  312.849   12.744  1131.70   91.210  1131.70   91.210   0.0000   0.0000  312.849   12.744  ?   ?  0.000000 12.74441 
1 1 1   -8  -25    5 o  146.182   9.4044  246.955   31.348  246.955   31.348   0.0000   0.0000  146.182   9.4044  ?   ?  0.000000 9.404434 
1 1 1   -8  -25    6 o  122.931   9.2356  174.924   25.837  174.924   25.837   0.0000   0.0000  122.931   9.2356  ?   ?  0.000000 9.235568 
1 1 1   -8  -25    7 o   76.146   8.4622   67.529   14.523   0.0000   0.0000   67.529   14.523  ?   ?    76.146   8.4622 0.000000 8.462184 
1 1 1   -8  -25    8 o  526.566   12.873  3208.62  155.399  3525.59  221.155  2899.49  218.405  549.446   17.581  497.334   19.192 52.11154 26.02738 
1 1 1   -8  -25    9 o  137.210   6.3867  216.808   20.034  250.668   29.760  188.748   27.092  147.259   8.8566  127.643   9.3230 19.61597 12.85913 
1 1 1   -8  -25   10 o  294.298   11.899  1003.88   80.111   0.0000   0.0000  1003.88   80.111  ?   ?   294.298   11.899 0.000000 11.89877 
1 1 1   -8  -25   11 o  348.666   13.344  1413.67  106.461   0.0000   0.0000  1413.67  106.461  ?   ?   348.666   13.344 0.000000 13.34390 
1 1 1   -8  -25   12 o  376.513   9.9545  1638.77   85.846  1775.46  122.611  1507.33  120.232  390.441   13.720  359.324   14.627 31.11777 20.05423 
1 1 1   -8  -25   13 o  154.851   6.4846  276.321   22.969  288.114   33.345  265.673   31.684  157.697   9.2645  151.427   9.1701 6.270813 13.03540 
1 1 1   -8  -25   14 o  212.225   7.2053  519.363   35.004  587.010   50.658  457.550   48.424  225.070   9.8420  198.454   10.683 26.61511 14.52574 
1 1 1   -8  -25   15 o  242.119   7.6784  676.755   42.564  681.064   61.123  672.698   59.309  241.972   11.048  240.562   10.782 1.410065 15.43730 
1 1 1   -8  -25   16 o  163.467   6.6860  308.368   25.002  332.641   36.274  286.402   34.509  169.246   9.3861  156.949   9.6376 12.29758 13.45301 
1 1 1   -8  -25   17 o  276.777   11.909  895.468   75.386  895.468   75.386   0.0000   0.0000  276.777   11.909  ?   ?  0.000000 11.90906 
1 1 1   -8  -25   18 o  164.098   9.7844  313.809   36.640  313.809   36.640   0.0000   0.0000  164.098   9.7844  ?   ?  0.000000 9.784369 
1 1 1   -8  -25   19 o  205.445   7.1607  488.089   33.673  524.024   48.672  455.099   46.636  211.992   10.044  197.425   10.340 14.56673 14.41530 
1 1 1   -8  -25   20 o  211.559   7.2722  517.991   35.217  476.964   50.341  557.312   49.284  201.778   10.924  218.583   9.8607 -16.80527 14.71609 
1 1 1   -8  -25   21 o  112.211   6.9411  146.078   17.768  128.232   24.611  165.504   25.678  104.296   10.433  118.870   9.5020 -14.57423 14.11184 
1 1 1   -8  -25   22 o  100.458   10.116  119.061   22.980   0.0000   0.0000  119.061   22.980  ?   ?   100.458   10.116 0.000000 10.11623 
1 1 1   -8  -25   23 o   66.260   8.1330   51.769   12.095   48.047   16.717   55.857   17.521   62.799   12.050   67.941   11.670 -5.142590 16.77477 
1 1 1   -8  -25   24 o  137.085   6.8023  218.280   21.310  172.944   30.100  263.842   30.175  120.659   11.003  150.101   8.8079 -29.44193 14.09410 
1 1 1   -8  -25   25 o   87.313   7.5112   89.361   14.889  111.692   23.573   74.543   19.203   96.622   10.829   78.682   10.942 17.93996 15.39447 
1 1 1   -8  -25   26 o   92.876   7.5599  101.322   15.957   98.042   24.229  103.834   21.205   89.703   12.090   93.169   10.089 -3.465790 15.74647 
1 1 1   -8  -25   27 o   29.912   10.994   8.9011   9.8966   15.097   14.235   3.1046   13.769   37.105   13.248   29.278   12.248 7.826918 18.04216 
1 1 1   -8  -25   28 o   71.108   13.381   64.471   21.012   64.471   21.012   0.0000   0.0000   71.108   13.381  ?   ?  0.000000 13.38099 
1 1 1   -8  -25   29 o   87.433   11.877   96.079   23.191   96.079   23.191   0.0000   0.0000   87.433   11.877  ?   ?  0.000000 11.87712 
1 1 1   -8  -25   30 o   62.199   11.892   49.867   16.338   0.0000   0.0000   49.867   16.338  ?   ?    62.199   11.892 0.000000 11.89177 
1 1 1   -8  -25   31 o   71.638   7.8257   62.381   12.643   84.765   20.135   47.811   16.245   81.494   11.063   60.234   12.184 21.25938 16.45694 
1 1 1   -8  -25   32 o   34.698   12.539   14.799   12.796   0.0000   0.0000   14.799   12.796  ?   ?    34.698   12.539 0.000000 12.53919 
1 1 1   -8  -25   33 o   33.192   10.634   14.361   9.1555   25.986   15.904   8.6000   11.197   42.578   14.044   29.170   11.456 13.40824 18.12403 
1 1 1   -8  -25   34 o   40.519   11.687   22.974   11.452   17.820   16.310   27.987   16.084   36.471   13.962   43.237   14.116 -6.766674 19.85408 
1 1 1   -8  -25   35 o   66.563   8.9545   57.530   13.318   64.338   18.819   50.700   18.849   66.690   12.774   57.239   14.384 9.451633 19.23755 
1 1 1   -8  -25   36 o   56.673   9.5506   42.979   11.967   48.089   18.577   39.355   15.646   54.827   14.544   50.709   13.298 4.118214 19.70681 
1 1 1   -8  -25   37 o   45.964   11.539   31.188   12.139   33.727   17.586   28.878   16.777   44.257   14.774   41.352   14.415 2.904911 20.64133 
1 1 1   -8  -25   38 o   47.178   13.842   38.063   15.943   38.063   15.943   0.0000   0.0000   47.178   13.842  ?   ?  0.000000 13.84174 
1 1 1   -8  -24    1 o  147.033   6.4563  248.583   21.709  284.768   32.349  218.934   29.282  157.173   9.0158  137.713   9.3304 19.46036 12.97459 
1 1 1   -8  -24    2 o  228.753   7.4133  601.453   38.824  669.865   56.511  540.298   53.430  241.136   10.246  216.452   10.802 24.68460 14.88844 
1 1 1   -8  -24    3 f  654.183   22.432  4992.00  335.904  4992.00  335.904   0.0000   0.0000  654.183   22.432  ?   ?  0.000000 22.43156 
1 1 1   -8  -24    4 o  291.633   8.4038  978.077   56.125  1070.32   80.925  892.584   77.908  304.642   11.609  278.060   12.252 26.58197 16.87840 
1 1 1   -8  -24    5 o  222.094   7.3146  567.130   37.191  638.980   54.086  502.688   51.222  235.449   10.044  208.693   10.743 26.75594 14.70639 
1 1 1   -8  -24    7 f  173.141   9.8716  346.195   39.020  346.195   39.020   0.0000   0.0000  173.141   9.8716  ?   ?  0.000000 9.871579 
1 1 1   -8  -24    8 o   45.065   7.7494   24.004   7.7174   36.912   12.277   15.571   9.9232   55.786   9.9654   36.580   10.968 19.20567 14.81904 
1 1 1   -8  -24    9 o  416.589   10.696  2002.50  102.060  2162.56  145.658  1848.14  143.046  431.654   14.741  398.675   15.682 32.97943 21.52292 
1 1 1   -8  -24   10 o  203.678   7.0773  477.448   32.995  485.913   47.909  469.810   45.508  205.029   10.225  201.652   9.8744 3.376785 14.21481 
1 1 1   -8  -24   11 o   59.973   8.9476   42.331   11.926   0.0000   0.0000   42.331   11.926  ?   ?    59.973   8.9476 0.000000 8.947632 
1 1 1   -8  -24   12 f  304.487   12.178  1075.23   84.833   0.0000   0.0000  1075.23   84.833  ?   ?   304.487   12.178 0.000000 12.17790 
1 1 1   -8  -24   13 o  166.704   6.6524  320.099   25.372  306.401   36.523  332.875   35.272  162.615   9.8433  169.647   9.1028 -7.032089 13.40715 
1 1 1   -8  -24   14 o  119.656   6.3284  165.106   17.297  185.080   25.692  148.545   23.394  126.350   8.9274  113.099   9.0997 13.25091 12.74761 
1 1 1   -8  -24   15 o  400.898   10.488  1861.59   96.303  1861.06  137.206  1862.11  135.201  398.658   15.040  398.898   14.811 -0.2407532 21.10834 
1 1 1   -8  -24   16 o  250.226   7.7857  722.747   44.607  760.644   64.035  687.021   62.173  255.844   10.943  243.048   11.189 12.79546 15.65053 
1 1 1   -8  -24   17 o  205.391   7.1358  486.863   33.548  524.357   48.544  452.585   46.415  212.477   9.9940  197.285   10.298 15.19138 14.35057 
1 1 1   -8  -24   18 o  337.896   13.452  1340.03  103.992  1340.03  103.992   0.0000   0.0000  337.896   13.452  ?   ?  0.000000 13.45196 
1 1 1   -8  -24   19 o   38.733   12.488   17.137   12.612   17.137   12.612   0.0000   0.0000   38.733   12.488  ?   ?  0.000000 12.48850 
1 1 1   -8  -24   20 o  131.107   6.3443  198.647   19.011  199.579   27.580  197.803   26.242  130.817   9.2566  130.330   8.8355 0.4868622 12.79649 
1 1 1   -8  -24   21 o  136.380   6.5365  215.118   20.376  233.571   29.687  198.679   28.019  141.515   9.2007  130.411   9.4359 11.10367 13.17908 
1 1 1   -8  -24   22 o  209.791   7.3757  509.829   35.417  445.138   49.912  575.439   50.265  194.653   11.233  221.978   9.9027 -27.32472 14.97472 
1 1 1   -8  -24   23 o   31.932   12.696   6.7154   13.905   0.0000   0.0000   6.7154   13.905  ?   ?    31.932   12.696 0.000000 12.69563 
1 1 1   -8  -24   24 o   85.824   7.1875   85.945   14.011  100.054   19.552   71.050   20.089   92.108   9.3911   76.784   11.789 15.32366 15.07194 
1 1 1   -8  -24   25 o  162.426   6.9142  306.368   25.687  275.828   36.409  336.632   36.244  152.825   10.455  169.372   9.3711 -16.54773 14.04038 
1 1 1   -8  -24   26 f  125.606   7.0902  183.951   20.333  198.622   30.226  171.825   27.480  129.360   10.277  120.356   10.051 9.003990 14.37528 
1 1 1   -8  -24   27 f  147.140   10.522  258.444   35.258  258.444   35.258   0.0000   0.0000  147.140   10.522  ?   ?  0.000000 10.52216 
1 1 1   -8  -24   28 o  150.881   6.9528  266.592   23.984  306.570   35.711  233.742   32.371  160.200   9.7703  139.563   10.188 20.63690 14.11582 
1 1 1   -8  -24   30 o  126.538   10.508  196.829   30.207  196.829   30.207   0.0000   0.0000  126.538   10.508  ?   ?  0.000000 10.50807 
1 1 1   -8  -24   31 o   38.416   11.015   18.936   10.202   18.401   16.465   19.269   12.998   39.031   14.207   38.859   12.689 0.1719131 19.04867 
1 1 1   -8  -24   32 o   33.983   11.095   14.543   9.9373   15.099   15.845   14.182   12.758   36.267   13.791   34.506   12.514 1.761322 18.62224 
1 1 1   -8  -24   33 o   18.693   9.1140 -19.9444   12.673   0.0000   0.0000 -19.9444   12.673  ?   ?    18.693   9.1140 0.000000 9.113986 
1 1 1   -8  -24   34 o   36.047   11.125   17.461   10.111   13.800   13.315   22.448   15.540   33.575   12.671   39.896   13.876 -6.321301 18.79067 
1 1 1   -8  -24   35 o   42.067   11.618   24.898   11.573   38.352   16.641   12.296   16.105   50.464   13.929   33.104   13.485 17.36051 19.38750 
1 1 1   -8  -24   36 o   34.206   11.279   16.275   10.258   22.786   13.900   8.4890   15.201   39.080   13.136   30.314   12.787 8.765785 18.33142 
1 1 1   -8  -24   37 o   30.358   11.039   12.219   9.9378   12.133   15.882   12.275   12.740   31.995   13.250   31.115   12.220 0.8799286 18.02516 
1 1 1   -8  -24   38 o   47.555   11.166   33.181   11.964   23.739   17.491   41.482   16.401   37.505   14.433   50.233   13.814 -12.72818 19.97828 
1 1 1   -8  -24   39 o   34.546   12.199   18.969   12.040   18.969   12.040   0.0000   0.0000   34.546   12.199  ?   ?  0.000000 12.19867 
1 1 1   -8  -23    1 o  529.690   12.965  3228.17  157.429  3292.43  224.325  3165.82  220.988  533.614   18.365  523.220   18.453 10.39465 26.03456 
1 1 1   -8  -23    2 o  500.983   17.795  2902.03  204.044  2902.03  204.044   0.0000   0.0000  500.983   17.795  ?   ?  0.000000 17.79478 
1 1 1   -8  -23    3 o   48.853   7.8115   28.081   8.4538   42.206   14.275   20.452   10.491   59.678   10.833   41.435   10.900 18.24232 15.36810 
1 1 1   -8  -23    4 o   50.066   7.5304   29.416   8.3754   47.566   14.621   20.551   10.218   63.507   10.403   41.500   10.679 22.00768 14.90817 
1 1 1   -8  -23    5 o  120.813   8.4232  168.461   23.183   0.0000   0.0000  168.461   23.183  ?   ?   120.813   8.4232 0.000000 8.423178 
1 1 1   -8  -23    6 o  152.113   6.5021  266.063   22.621  292.810   33.638  243.980   30.565  159.343   9.2484  145.406   9.2168 13.93701 13.05687 
1 1 1   -8  -23    7 o  344.598   13.458  1371.92  106.107  1371.92  106.107   0.0000   0.0000  344.598   13.458  ?   ?  0.000000 13.45758 
1 1 1   -8  -23    8 o  530.264   18.680  3271.05  226.721  3271.05  226.721   0.0000   0.0000  530.264   18.680  ?   ?  0.000000 18.68011 
1 1 1   -8  -23    9 o  219.796   7.2780  555.620   36.621  577.778   52.885  535.207   50.760  223.761   10.338  215.345   10.312 8.415466 14.60172 
1 1 1   -8  -23   10 f  120.933   6.3231  168.413   17.469  195.613   26.159  146.520   23.469  130.096   8.8233  112.463   9.1829 17.63338 12.73488 
1 1 1   -8  -23   11 o   64.302   6.7615   48.030   9.8181   63.102   16.150   39.193   12.366   73.362   9.8516   57.553   9.7181 15.80883 13.83816 
1 1 1   -8  -23   12 o  225.927   10.282  589.916   53.114   0.0000   0.0000  589.916   53.114  ?   ?   225.927   10.282 0.000000 10.28218 
1 1 1   -8  -23   13 o  229.401   10.363  608.651   54.358   0.0000   0.0000  608.651   54.358  ?   ?   229.401   10.363 0.000000 10.36323 
1 1 1   -8  -23   14 o   50.742   7.1113   30.191   8.0453   22.613   12.459   35.610   10.537   43.539   12.066   54.936   8.6524 -11.39613 14.84740 
1 1 1   -8  -23   15 o  192.094   6.9563  425.123   30.582  469.418   44.217  384.502   42.344  201.414   9.6041  182.132   10.182 19.28181 13.99693 
1 1 1   -8  -23   16 o  289.861   8.4276  969.781   55.941  996.513   80.092  944.316   78.170  292.810   11.957  285.014   11.991 7.795410 16.93349 
1 1 1   -8  -23   17 o  380.495   10.095  1677.15   87.975  1691.46  125.391  1663.27  123.463  380.043   14.419  376.916   14.315 3.126648 20.31768 
1 1 1   -8  -23   18 o  305.563   8.7096  1079.94   60.948  1140.19   87.150  1022.26   85.267  312.644   12.183  295.829   12.602 16.81485 17.52798 
1 1 1   -8  -23   19 o  129.725   9.4856  196.011   28.014  196.011   28.014   0.0000   0.0000  129.725   9.4856  ?   ?  0.000000 9.485638 
1 1 1   -8  -23   21 o   66.479   7.2705   51.640   10.900   56.315   16.207   47.780   14.728   68.767   10.623   63.250   10.527 5.517315 14.95539 
1 1 1   -8  -23   22 o  173.582   6.8342  348.425   27.142  337.959   39.160  358.102   37.653  170.072   10.089  175.298   9.4041 -5.227020 13.79250 
1 1 1   -8  -23   23 o  134.178   6.8057  208.533   20.866  199.124   29.262  218.267   29.761  130.360   9.8650  136.602   9.5642 -6.241714 13.74021 
1 1 1   -8  -23   24 o  113.227   9.3414  150.371   24.032   0.0000   0.0000  150.371   24.032  ?   ?   113.227   9.3414 0.000000 9.341407 
1 1 1   -8  -23   25 o  136.966   9.6188  220.322   30.010   0.0000   0.0000  220.322   30.010  ?   ?   136.966   9.6188 0.000000 9.618766 
1 1 1   -8  -23   26 o  200.456   10.441  473.896   47.813  473.896   47.813   0.0000   0.0000  200.456   10.441  ?   ?  0.000000 10.44070 
1 1 1   -8  -23   27 o   42.557   10.870   22.269   10.642   29.267   18.482   18.799   13.016   48.740   15.041   39.781   12.673 8.959293 19.66828 
1 1 1   -8  -23   28 o   45.236   11.222   25.406   11.581   27.754   18.084   23.772   15.079   47.329   14.920   43.964   13.589 3.365101 20.18129 
1 1 1   -8  -23   29 o   26.326   10.637   4.2083   9.9272   11.821   16.177  -0.3900   12.573   35.888   13.862   26.258   11.363 9.630238 17.92417 
1 1 1   -8  -23   30 o   29.633   12.744   1.3025   15.621   1.3025   15.621   0.0000   0.0000   29.633   12.744  ?   ?  0.000000 12.74387 
1 1 1   -8  -23   31 o   70.916   11.653   63.775   18.287   63.775   18.287   0.0000   0.0000   70.916   11.653  ?   ?  0.000000 11.65299 
1 1 1   -8  -23   32 o   18.317   8.5580  -7.5222   8.8967   8.1308   13.851 -18.5143   11.607   31.315   12.596   18.075   8.7924 13.23970 15.36145 
1 1 1   -8  -23   33 o   60.945   9.1772   46.533   12.424   38.250   18.314   53.596   16.911   51.957   14.713   63.689   12.023 -11.73141 19.00058 
1 1 1   -8  -23   34 o   52.573   12.835   38.349   15.332   0.0000   0.0000   38.349   15.332  ?   ?    52.573   12.835 0.000000 12.83517 
1 1 1   -8  -23   35 o   50.581   10.783   34.402   12.121   37.437   17.585   31.653   16.731   49.936   14.505   46.066   14.327 3.869785 20.38773 
1 1 1   -8  -23   36 f   59.057   9.8764   46.200   12.899   46.545   18.798   45.892   17.734   54.822   14.669   55.128   14.006 -0.3061218 20.28219 
1 1 1   -8  -23   37 o   52.607   14.171   43.115   17.471   0.0000   0.0000   43.115   17.471  ?   ?    52.607   14.171 0.000000 14.17121 
1 1 1   -8  -23   38 o   29.270   11.050   10.979   10.129   9.7070   14.201   12.295   14.451   29.932   12.474   31.440   12.787 -1.508558 17.86320 
1 1 1   -8  -23   39 o   45.893   9.9601   29.759   10.177   29.220   13.012   30.609   16.334   42.978   12.475   41.934   14.239 1.044094 18.93089 
1 1 1   -8  -23   40 o   24.685   10.295   5.8637   9.6826   5.8637   9.6826   0.0000   0.0000   24.685   10.295  ?   ?  0.000000 10.29457 
1 1 1   -8  -22    2 o  584.829   14.057  3934.53  188.458  4104.25  268.185  3768.96  264.885  595.968   19.657  570.932   20.270 25.03595 28.23601 
1 1 1   -8  -22    3 o  187.896   6.9312  405.600   29.805  419.218   43.588  393.643   40.846  190.798   10.000  184.899   9.6700 5.898926 13.91095 
1 1 1   -8  -22    4 o  153.689   9.0286  272.130   31.670   0.0000   0.0000  272.130   31.670  ?   ?   153.689   9.0286 0.000000 9.028588 
1 1 1   -8  -22    5 o  224.748   7.3855  580.319   38.000  561.837   54.975  597.229   52.586  220.832   10.893  227.777   10.096 -6.944824 14.85194 
1 1 1   -8  -22    6 o  364.103   9.7235  1524.26   81.088  1564.95  116.105  1485.52  113.297  368.367   13.773  358.879   13.797 9.487549 19.49506 
1 1 1   -8  -22    7 o  182.877   6.8548  384.387   28.687  376.740   41.984  391.083   39.289  180.749   10.173  184.254   9.3319 -3.505264 13.80509 
1 1 1   -8  -22    8 o  240.764   10.980  668.336   60.446  668.336   60.446   0.0000   0.0000  240.764   10.980  ?   ?  0.000000 10.98044 
1 1 1   -8  -22    9 o  173.216   9.9032  346.218   39.161  346.218   39.161   0.0000   0.0000  173.216   9.9032  ?   ?  0.000000 9.903232 
1 1 1   -8  -22   10 o  229.182   10.818  606.182   56.674  606.182   56.674   0.0000   0.0000  229.182   10.818  ?   ?  0.000000 10.81765 
1 1 1   -8  -22   11 o  298.027   8.5215  1022.22   58.160  1089.78   83.483  958.515   81.072  307.147   11.879  287.942   12.310 19.20447 17.10702 
1 1 1   -8  -22   12 o  170.543   6.6761  334.635   26.051  370.011   38.098  303.570   35.701  179.039   9.3143  162.077   9.6523 16.96181 13.41353 
1 1 1   -8  -22   13 o  162.188   9.0705  303.841   33.590   0.0000   0.0000  303.841   33.590  ?   ?   162.188   9.0705 0.000000 9.070518 
1 1 1   -8  -22   14 o   38.886   10.101   18.091   9.0847   0.0000   0.0000   18.091   9.0847  ?   ?    38.886   10.101 0.000000 10.10136 
1 1 1   -8  -22   15 o  260.439   7.8920  781.560   47.064  819.505   67.543  745.748   65.616  266.017   11.100  253.692   11.311 12.32472 15.84763 
1 1 1   -8  -22   16 o  252.964   7.7885  737.585   45.112  814.985   64.934  665.374   62.720  265.273   10.700  239.462   11.459 25.81152 15.67756 
1 1 1   -8  -22   17 o   62.701   7.3164   45.873   10.319   53.486   15.535   39.862   13.805   67.234   10.416   57.774   10.821 9.460030 15.01911 
1 1 1   -8  -22   18 o  105.983   6.3145  129.696   15.272  126.570   21.949  132.630   21.263  104.249   9.2812  106.824   8.7598 -2.574959 12.76223 
1 1 1   -8  -22   19 o   40.303   8.8115   19.496   7.9137   9.2660   11.239   29.554   11.144   31.728   11.707   49.623   10.139 -17.89502 15.48733 
1 1 1   -8  -22   20 o  104.986   9.5500  128.746   22.733  128.746   22.733   0.0000   0.0000  104.986   9.5500  ?   ?  0.000000 9.550011 
1 1 1   -8  -22   21 o  161.850   9.5734  304.928   35.362  304.928   35.362   0.0000   0.0000  161.850   9.5734  ?   ?  0.000000 9.573400 
1 1 1   -8  -22   22 o  150.024   6.5489  260.072   22.469  292.295   32.840  231.713   30.808  158.495   9.0764  140.930   9.5932 17.56485 13.20648 
1 1 1   -8  -22   23 o   13.536   6.4787  -7.9632   5.7121 -11.1177   7.8495  -4.4125   8.3278   15.783   7.5649   19.431   8.7778 -3.647773 11.58783 
1 1 1   -8  -22   24 o   76.912   7.2874   69.021   12.696   68.754   16.733   69.384   19.490   76.225   9.8023   76.138   11.526 0.8723450E-01 15.13090 
1 1 1   -8  -22   26 o   34.305   12.969   10.496   13.962   0.0000   0.0000   10.496   13.962  ?   ?    34.305   12.969 0.000000 12.96869 
1 1 1   -8  -22   27 o   56.476   8.8409   38.119   11.071   43.628   15.132   31.775   16.240   59.790   11.457   50.595   13.677 9.195358 17.84189 
1 1 1   -8  -22   28 o   71.253   11.485   61.834   18.123   0.0000   0.0000   61.834   18.123  ?   ?    71.253   11.485 0.000000 11.48541 
1 1 1   -8  -22   29 o  110.469   6.9803  142.933   17.587  123.887   25.431  160.389   24.347  101.137   11.154  116.149   9.2195 -15.01241 14.47098 
1 1 1   -8  -22   30 o   90.411   10.768   99.823   21.879   99.823   21.879   0.0000   0.0000   90.411   10.768  ?   ?  0.000000 10.76776 
1 1 1   -8  -22   31 o   45.488   14.770   26.663   17.623   26.663   17.623   0.0000   0.0000   45.488   14.770  ?   ?  0.000000 14.77017 
1 1 1   -8  -22   32 o   78.986   12.152   79.849   21.299   79.849   21.299   0.0000   0.0000   78.986   12.152  ?   ?  0.000000 12.15153 
1 1 1   -8  -22   33 o   84.996   7.5238   87.137   14.509   85.604   21.577   88.402   19.602   81.346   11.925   83.771   10.433 -2.424934 15.84417 
1 1 1   -8  -22   34 f   29.122   11.166   8.6717   10.441   14.875   15.730   3.7848   13.961   35.811   13.711   28.591   12.165 7.220045 18.32956 
1 1 1   -8  -22   35 o   23.604   10.830  -5.5653   13.313   0.0000   0.0000  -5.5653   13.313  ?   ?    23.604   10.830 0.000000 10.82983 
1 1 1   -8  -22   36 o   53.815   10.510   38.770   12.501   56.230   18.176   23.096   17.220   62.788   13.054   39.872   14.527 22.91517 19.53002 
1 1 1   -8  -22   37 o   85.340   7.5411   90.874   14.602  107.449   21.716   77.196   19.727   89.193   10.843   74.298   11.990 14.89459 16.16561 
1 1 1   -8  -22   38 o   80.903   6.9928   81.398   12.842   79.925   17.497   83.119   18.908   76.994   10.161   77.674   10.920 -0.6794357 14.91571 
1 1 1   -8  -22   39 o   28.522   10.512   10.675   9.0577   1.5504   11.362   26.582   15.002   23.883   10.555   40.335   13.646 -16.45290 17.25221 
1 1 1   -8  -22   40 o   32.106   10.512   15.013   8.9170   14.262   11.151   16.343   14.850   31.275   11.638   32.859   13.102 -1.583792 17.52440 
1 1 1   -8  -22   41 o   41.494   12.616   28.072   13.064   28.072   13.064   0.0000   0.0000   41.494   12.616  ?   ?  0.000000 12.61559 
1 1 1   -8  -21    1 o  266.362   11.172  816.096   68.069   0.0000   0.0000  816.096   68.069  ?   ?   266.362   11.172 0.000000 11.17229 
1 1 1   -8  -21    2 o  412.490   14.960  1959.28  141.231   0.0000   0.0000  1959.28  141.231  ?   ?   412.490   14.960 0.000000 14.96024 
1 1 1   -8  -21    3 o  1028.15   33.822 12344.83  796.105   0.0000   0.0000 12344.83  796.105  ?   ?   1028.15   33.822 0.000000 33.82239 
1 1 1   -8  -21    4 o  842.996   19.327  8195.79  373.495  9376.85  529.853  7029.33  526.565  899.211   25.730  776.962   29.618 122.2490 39.23309 
1 1 1   -8  -21    5 o  564.628   13.698  3666.48  177.300  3656.94  252.207  3675.81  249.298  562.577   19.586  564.092   19.307 -1.515137 27.50185 
1 1 1   -8  -21    6 o  798.127   18.698  7351.58  342.115  7225.25  485.249  7476.45  482.411  787.935   26.904  801.805   26.281 -13.87073 37.60963 
1 1 1   -8  -21    7 o  248.324   7.7519  708.433   44.075  730.477   63.646  688.120   61.096  251.869   11.050  244.456   10.930 7.413284 15.54217 
1 1 1   -8  -21    8 o  336.072   9.2277  1298.31   71.026  1276.26  101.633  1319.36   99.299  332.681   13.353  338.339   12.826 -5.657043 18.51508 
1 1 1   -8  -21    9 o  204.154   10.354  480.408   48.299  480.408   48.299   0.0000   0.0000  204.154   10.354  ?   ?  0.000000 10.35386 
1 1 1   -8  -21   10 o  439.960   16.015  2240.08  161.256  2240.08  161.256   0.0000   0.0000  439.960   16.015  ?   ?  0.000000 16.01511 
1 1 1   -8  -21   11 o  374.247   9.9271  1612.42   85.094  1588.08  121.406  1635.93  119.303  370.539   14.319  376.194   13.857 -5.655426 19.92674 
1 1 1   -8  -21   12 o   51.399   6.7375   30.857   7.7479   11.970   12.569   42.432   9.8397   34.879   12.449   60.344   7.2585 -25.46462 14.41060 
1 1 1   -8  -21   13 o   85.568   6.5152   84.582   12.684  121.914   19.612   57.738   16.631  102.616   8.4108   69.991   10.705 32.62525 13.61362 
1 1 1   -8  -21   14 o   38.468   10.028   17.683   8.9324   0.0000   0.0000   17.683   8.9324  ?   ?    38.468   10.028 0.000000 10.02812 
1 1 1   -8  -21   15 o  178.856   9.3513  369.626   38.209   0.0000   0.0000  369.626   38.209  ?   ?   178.856   9.3513 0.000000 9.351297 
1 1 1   -8  -21   16 o  352.039   9.4307  1430.20   76.040  1722.32  108.801  1151.28  106.316  385.439   12.329  314.239   14.800 71.20004 19.26273 
1 1 1   -8  -21   17 o   31.327   9.1965   11.508   7.0360   9.7001   11.820   12.500   8.7565   32.565   12.007   33.072   10.377 -0.5070190 15.86951 
1 1 1   -8  -21   18 o  172.350   6.7394  342.297   26.576  372.413   38.501  314.888   36.730  179.345   9.3973  164.803   9.7658 14.54135 13.55285 
1 1 1   -8  -21   19 o  184.245   6.8673  391.404   28.955  444.170   41.875  343.062   40.081  195.810   9.3557  171.845   10.220 23.96527 13.85590 
1 1 1   -8  -21   20 o  140.342   6.4370  227.236   20.654  212.804   29.670  240.807   28.770  135.249   9.6323  144.091   8.7511 -8.842422 13.01394 
1 1 1   -8  -21   21 o   63.135   6.9929   46.510   9.9515   46.562   15.539   46.474   12.957   62.339   11.289   62.692   9.2970 -0.3531189 14.62441 
1 1 1   -8  -21   22 o   82.513   9.5246   79.984   17.686   79.984   17.686   0.0000   0.0000   82.513   9.5246  ?   ?  0.000000 9.524628 
1 1 1   -8  -21   23 o   85.233   6.7365   84.328   13.056   91.775   19.352   78.108   17.687   88.370   9.7128   81.455   9.6595 6.914948 13.69833 
1 1 1   -8  -21   24 o  285.801   8.4006  947.448   54.980  1036.72   78.665  862.197   76.872  297.422   11.559  270.733   12.419 26.68848 16.96616 
1 1 1   -8  -21   25 o  172.139   6.9948  343.119   27.545  318.244   38.897  368.143   39.014  164.776   10.350  177.528   9.6223 -12.75136 14.13159 
1 1 1   -8  -21   26 o  138.246   9.6800  224.188   30.484   0.0000   0.0000  224.188   30.484  ?   ?   138.246   9.6800 0.000000 9.679993 
1 1 1   -8  -21   27 o   55.848   12.937   38.473   16.237   0.0000   0.0000   38.473   16.237  ?   ?    55.848   12.937 0.000000 12.93692 
1 1 1   -8  -21   28 f  240.758   7.7750  675.779   42.856  689.534   61.369  662.687   59.874  241.085   11.134  236.375   11.080 4.710388 15.70781 
1 1 1   -8  -21   29 o  199.526   7.3432  464.831   33.531  497.011   49.048  436.595   45.943  204.393   10.503  191.537   10.503 12.85617 14.85384 
1 1 1   -8  -21   30 o  105.358   7.0782  130.320   16.997  161.904   26.187  107.328   22.342  116.217   9.9239   94.203   10.525 22.01400 14.46615 
1 1 1   -8  -21   31 o  115.393   6.9329  156.794   18.255  154.067   26.047  159.428   25.593  112.672   10.194  114.858   9.8138 -2.186569 14.15044 
1 1 1   -8  -21   32 o   44.489   14.471   25.558   16.912   25.558   16.912   0.0000   0.0000   44.489   14.471  ?   ?  0.000000 14.47076 
1 1 1   -8  -21   33 o  105.969   10.950  140.846   26.218  140.846   26.218   0.0000   0.0000  105.969   10.950  ?   ?  0.000000 10.94985 
1 1 1   -8  -21   34 o   44.420   11.023   25.822   11.172   54.233   17.598   6.6395   14.459   63.960   12.450   30.649   12.663 33.31042 17.75826 
1 1 1   -8  -21   35 o   55.560   10.246   39.985   12.569   50.707   18.531   30.849   17.106   60.165   13.738   46.400   14.495 13.76532 19.97118 
1 1 1   -8  -21   36 o   20.678   9.8275 -12.0490   12.672   0.0000   0.0000 -12.0490   12.672  ?   ?    20.678   9.8275 0.000000 9.827504 
1 1 1   -8  -21   37 o   36.753   9.8807   18.139   8.5036   20.099   10.332   14.023   14.972   38.126   11.131   33.757   13.251 4.368763 17.30545 
1 1 1   -8  -21   38 o   19.003   8.4345  -1.0154   7.3307   2.0039   8.7668  -8.0338   13.366   22.434   9.5954   22.271   10.433 0.1624908 14.17459 
1 1 1   -8  -21   39 o   44.090   10.099   26.942   9.9875   27.655   12.763   25.815   16.042   42.861   12.330   40.089   14.087 2.772129 18.72081 
1 1 1   -8  -21   40 o   36.130   10.760   19.094   9.5759   7.8528   12.227   36.925   15.399   27.625   11.548   47.635   13.492 -20.00970 17.75933 
1 1 1   -8  -21   41 o   32.491   10.062   15.186   8.2624   13.916   10.023   17.879   14.594   31.013   11.112   33.819   13.138 -2.806244 17.20682 
1 1 1   -8  -20    1 o  563.487   13.598  3647.43  175.651  3821.36  250.141  3478.24  246.711  575.861   18.974  549.266   19.625 26.59436 27.29742 
1 1 1   -8  -20    2 o  696.142   23.281  5597.94  371.012   0.0000   0.0000  5597.94  371.012  ?   ?   696.142   23.281 0.000000 23.28106 
1 1 1   -8  -20    3 o  119.239   8.6425  163.981   23.464   0.0000   0.0000  163.981   23.464  ?   ?   119.239   8.6425 0.000000 8.642458 
1 1 1   -8  -20    4 o  342.622   13.075  1350.65  102.511   0.0000   0.0000  1350.65  102.511  ?   ?   342.622   13.075 0.000000 13.07540 
1 1 1   -8  -20    5 f  511.535   12.464  3006.14  146.163  3385.79  208.270  2637.69  205.177  542.119   16.779  478.112   18.756 64.00653 25.16575 
1 1 1   -8  -20    6 o   78.394   6.6206   70.994   11.787   83.091   18.618   62.901   15.228   84.515   9.7904   73.452   9.2477 11.06293 13.46746 
1 1 1   -8  -20    7 o  523.070   12.807  3145.10  153.568  3219.54  218.546  3072.49  215.834  528.171   18.076  515.914   18.278 12.25671 25.70679 
1 1 1   -8  -20    8 o  515.898   12.701  3060.34  150.212  3028.49  213.699  3091.46  211.189  512.031   18.235  517.420   17.831 -5.389221 25.50400 
1 1 1   -8  -20    9 o   87.656   6.6760   88.668   13.314  108.498   20.300   73.697   17.638   96.759   9.2647   79.489   9.8929 17.26984 13.55372 
1 1 1   -8  -20   10 o  139.032   9.3793  223.077   29.719  223.077   29.719   0.0000   0.0000  139.032   9.3793  ?   ?  0.000000 9.379315 
1 1 1   -8  -20   11 o  403.359   14.993  1880.23  138.394  1880.23  138.394   0.0000   0.0000  403.359   14.993  ?   ?  0.000000 14.99280 
1 1 1   -8  -20   12 o  349.607   9.4582  1406.42   75.733  1403.88  108.156  1408.86  106.080  348.579   13.561  349.256   13.273 -0.6776428 18.97558 
1 1 1   -8  -20   13 o  185.398   6.8648  395.280   29.126  399.424   42.399  391.577   40.080  186.031   9.9783  184.247   9.5216 1.784698 13.79229 
1 1 1   -8  -20   14 o  237.132   7.5344  646.901   40.906  719.362   59.058  580.080   56.713  249.682   10.340  224.049   11.076 25.63251 15.15263 
1 1 1   -8  -20   15 f  212.062   7.1612  517.451   34.763  590.418   50.441  451.441   47.977  226.178   9.7512  197.581   10.631 28.59682 14.42603 
1 1 1   -8  -20   16 o  334.327   12.926  1296.00   98.885   0.0000   0.0000  1296.00   98.885  ?   ?   334.327   12.926 0.000000 12.92640 
1 1 1   -8  -20   17 o  270.148   8.0315  840.914   49.684  921.714   71.324  764.747   69.249  282.192   11.047  256.824   11.793 25.36755 16.15901 
1 1 1   -8  -20   18 o  180.492   6.7308  375.204   27.801  412.119   40.360  341.871   38.351  188.766   9.3558  171.810   9.7775 16.95599 13.53252 
1 1 1   -8  -20   19 o  300.135   8.5478  1039.75   58.753  1202.60   84.219  885.356   82.002  321.938   11.430  275.657   13.013 46.28061 17.31993 
1 1 1   -8  -20   20 o   88.264   6.4165   90.120   12.894   85.870   19.520   93.411   17.175   85.546   10.152   89.573   8.4645 -4.026665 13.21747 
1 1 1   -8  -20   21 o  236.562   7.5317  646.054   40.793  711.763   58.561  584.115   56.856  247.543   10.342  223.976   11.108 23.56644 15.17723 
1 1 1   -8  -20   22 o   92.327   8.6365   99.428   18.067   0.0000   0.0000   99.428   18.067  ?   ?    92.327   8.6365 0.000000 8.636525 
1 1 1   -8  -20   23 o  316.575   12.905  1176.16   93.461  1176.16   93.461   0.0000   0.0000  316.575   12.905  ?   ?  0.000000 12.90528 
1 1 1   -8  -20   24 o  184.445   9.9612  396.665   41.962  396.665   41.962   0.0000   0.0000  184.445   9.9612  ?   ?  0.000000 9.961158 
1 1 1   -8  -20   25 f  240.225   7.6732  668.383   42.202  657.479   60.273  678.870   59.111  236.909   11.129  240.921   10.730 -4.012604 15.45896 
1 1 1   -8  -20   26 o   80.135   11.347   76.692   20.262   0.0000   0.0000   76.692   20.262  ?   ?    80.135   11.347 0.000000 11.34664 
1 1 1   -8  -20   27 o  102.677   10.005  124.384   23.253   0.0000   0.0000  124.384   23.253  ?   ?   102.677   10.005 0.000000 10.00545 
1 1 1   -8  -20   28 o   37.516   13.298   14.933   14.317   0.0000   0.0000   14.933   14.317  ?   ?    37.516   13.298 0.000000 13.29752 
1 1 1   -8  -20   29 o   60.095   7.9375   42.818   10.668   49.436   14.194   34.226   16.172   64.080   9.9880   52.350   13.416 11.73017 16.72535 
1 1 1   -8  -20   30 o  220.246   7.6401  567.984   38.516  575.829   55.489  560.690   53.506  219.244   11.076  216.557   10.812 2.687836 15.47844 
1 1 1   -8  -20   31 o  108.233   7.2286  137.904   17.833  120.616   26.390  152.434   24.192   99.009   11.863  112.795   9.4424 -13.78571 15.16174 
1 1 1   -8  -20   32 o   92.752   7.0272  101.741   14.831  107.539   22.123   97.009   19.987   93.669   10.482   89.207   9.9420 4.462318 14.44724 
1 1 1   -8  -20   33 o  100.488   11.240  126.326   25.450  126.326   25.450   0.0000   0.0000  100.488   11.240  ?   ?  0.000000 11.23995 
1 1 1   -8  -20   34 o   38.945   14.123   18.636   16.249   18.636   16.249   0.0000   0.0000   38.945   14.123  ?   ?  0.000000 14.12251 
1 1 1   -8  -20   35 o   36.948   11.255   17.813   10.390   23.693   14.798   12.095   14.592   41.810   13.531   33.730   13.128 8.080360 18.85295 
1 1 1   -8  -20   36 o   26.466   9.7056   7.7500   7.7059   7.1230   9.0935   9.3471   14.514   26.840   10.386   31.606   12.829 -4.766859 16.50610 
1 1 1   -8  -20   37 o   87.512   11.116  102.141   21.799   0.0000   0.0000  102.141   21.799  ?   ?    87.512   11.116 0.000000 11.11625 
1 1 1   -8  -20   38 o   37.381   10.697   19.175   9.6303   8.4377   12.304   36.156   15.473   29.187   11.825   49.435   13.345 -20.24815 17.83017 
1 1 1   -8  -20   39 o   76.719   7.5580   74.010   13.120   72.066   17.703   76.380   19.543   72.330   11.024   73.363   12.038 -1.032440 16.32288 
1 1 1   -8  -20   40 o   35.162   10.298   17.544   8.8310   10.898   10.791   31.022   15.367   29.279   11.318   43.662   13.753 -14.38230 17.81115 
1 1 1   -8  -20   41 o   45.064   9.8412   28.498   9.8812   30.782   12.791   25.119   15.561   44.629   12.170   38.669   13.846 5.960114 18.43398 
1 1 1   -8  -19    1 o  472.643   16.642  2571.05  180.035   0.0000   0.0000  2571.05  180.035  ?   ?   472.643   16.642 0.000000 16.64188 
1 1 1   -8  -19    2 o  192.843   6.9985  427.046   30.888  399.442   44.730  452.208   42.705  186.272   10.518  198.309   9.4206 -12.03642 14.11978 
1 1 1   -8  -19    3 o  447.522   11.322  2300.33  116.063  2327.88  165.675  2273.79  162.643  449.725   16.096  444.475   15.988 5.249847 22.68676 
1 1 1   -8  -19    4 o  1109.25   36.284 14333.55  921.418   0.0000   0.0000 14333.55  921.418  ?   ?   1109.25   36.284 0.000000 36.28377 
1 1 1   -8  -19    5 o  536.869   18.509  3321.61  227.455   0.0000   0.0000  3321.61  227.455  ?   ?   536.869   18.509 0.000000 18.50876 
1 1 1   -8  -19    6 o  915.169   21.310  9658.07  447.082  9070.83  633.693 10240.07  630.856  883.293   31.345  939.376   29.331 -56.08344 42.92770 
1 1 1   -8  -19    7 o  423.645   10.801  2062.01  104.816  2240.32  149.646  1890.29  146.859  441.149   14.818  405.051   15.846 36.09821 21.69537 
1 1 1   -8  -19    8 o  722.397   16.850  6008.87  279.038  6628.36  396.094  5398.51  393.161  756.948   22.852  682.374   25.176 74.57428 34.00123 
1 1 1   -8  -19    9 o  508.940   12.537  2977.40  146.272  2998.41  208.159  2956.90  205.585  509.685   17.843  506.159   17.745 3.525543 25.16459 
1 1 1   -8  -19   10 o   52.149   8.2279   31.976   9.5107   38.372   15.151   27.817   12.218   56.707   12.028   48.237   11.256 8.470131 16.47277 
1 1 1   -8  -19   11 o  589.524   20.356  4029.01  274.692  4029.01  274.692   0.0000   0.0000  589.524   20.356  ?   ?  0.000000 20.35622 
1 1 1   -8  -19   12 o  143.753   9.6056  238.557   31.473  238.557   31.473   0.0000   0.0000  143.753   9.6056  ?   ?  0.000000 9.605618 
1 1 1   -8  -19   13 o  500.664   12.328  2888.16  141.496  3140.98  201.307  2641.29  198.924  520.670   16.888  476.989   18.226 43.68121 24.84688 
1 1 1   -8  -19   14 o   68.853   6.6424   54.940   10.355   61.033   16.851   51.243   13.125   72.066   10.509   66.174   8.8754 5.892365 13.75564 
1 1 1   -8  -19   15 o  362.014   9.6197  1509.68   79.763  1747.74  114.048  1281.75  111.596  388.799   12.813  332.427   14.680 56.37234 19.48542 
1 1 1   -8  -19   16 o  289.191   8.3456  962.939   55.270  1055.62   79.256  875.197   77.114  302.208   11.461  274.961   12.265 27.24695 16.78608 
1 1 1   -8  -19   17 o  466.922   16.684  2544.11  178.293   0.0000   0.0000  2544.11  178.293  ?   ?   466.922   16.684 0.000000 16.68354 
1 1 1   -8  -19   18 f  315.234   8.8221  1145.94   63.691  1209.99   91.090  1084.67   89.089  323.014   12.324  305.680   12.741 17.33389 17.72616 
1 1 1   -8  -19   19 o   87.420   6.3853   88.332   12.708  110.322   19.513   72.134   16.747   97.425   8.8326   78.502   9.4988 18.92384 12.97081 
1 1 1   -8  -19   20 f  144.397   6.5013  240.346   21.466  244.170   31.217  236.915   29.565  145.096   9.4361  142.980   9.0665 2.116013 13.08597 
1 1 1   -8  -19   21 o  257.069   7.8715  762.805   46.333  792.552   66.294  734.399   64.782  261.145   11.099  251.310   11.273 9.835403 15.82017 
1 1 1   -8  -19   22 o  170.616   6.6951  335.837   26.136  387.933   38.064  289.367   35.949  182.905   9.1065  157.706   9.9951 25.19856 13.52147 
1 1 1   -8  -19   23 o  121.346   9.4999  171.663   26.216  171.663   26.216   0.0000   0.0000  121.346   9.4999  ?   ?  0.000000 9.499906 
1 1 1   -8  -19   24 o  210.938   10.458  518.779   50.413  518.779   50.413   0.0000   0.0000  210.938   10.458  ?   ?  0.000000 10.45780 
1 1 1   -8  -19   25 f   65.087   10.204   50.426   14.725   0.0000   0.0000   50.426   14.725  ?   ?    65.087   10.204 0.000000 10.20378 
1 1 1   -8  -19   26 o  168.376   6.7782  327.937   26.110  362.674   37.850  296.401   36.064  176.362   9.3959  159.225   9.9296 17.13651 13.67041 
1 1 1   -8  -19   27 o   42.199   10.804   21.645   10.495   12.747   13.781   33.932   16.195   35.811   13.003   52.538   13.405 -16.72655 18.67522 
1 1 1   -8  -19   28 o  199.840   10.258  469.016   46.836   0.0000   0.0000  469.016   46.836  ?   ?   199.840   10.258 0.000000 10.25774 
1 1 1   -8  -19   29 o   47.537   13.812   27.793   15.942   0.0000   0.0000   27.793   15.942  ?   ?    47.537   13.812 0.000000 13.81180 
1 1 1   -8  -19   30 o   43.646   10.201   23.394   10.023   24.718   13.332   21.672   15.200   44.692   12.517   42.546   13.710 2.146000 18.56406 
1 1 1   -8  -19   31 o  107.251   7.0608  134.917   17.264  132.619   26.418  136.631   22.807  104.568   11.195  107.012   9.3920 -2.444160 14.61265 
1 1 1   -8  -19   32 o  113.549   7.1667  151.993   18.560  134.678   27.576  166.332   25.095  104.478   11.715  117.670   9.3805 -13.19202 15.00783 
1 1 1   -8  -19   33 o   98.620   7.3578  115.556   16.515  134.595   24.916  100.638   22.056  104.621   10.532   90.132   10.895 14.48902 15.15334 
1 1 1   -8  -19   34 o  100.833   10.673  126.809   24.296  126.809   24.296   0.0000   0.0000  100.833   10.673  ?   ?  0.000000 10.67271 
1 1 1   -8  -19   35 o   73.302   10.430   68.044   17.033   68.044   17.033   0.0000   0.0000   73.302   10.430  ?   ?  0.000000 10.42986 
1 1 1   -8  -19   36 o   18.861   8.1077   0.2646   6.3175   1.8807   7.1550  -5.4525   13.457   21.111   8.8300   23.975   10.958 -2.863886 14.07288 
1 1 1   -8  -19   37 o   69.022   7.7003   58.903   11.977   67.317   15.900   47.868   18.209   72.249   9.8569   57.562   13.947 14.68675 17.07852 
1 1 1   -8  -19   38 o   27.838   11.445   6.5334   11.735   0.0000   0.0000   6.5334   11.735  ?   ?    27.838   11.445 0.000000 11.44532 
1 1 1   -8  -19   39 o   33.994   10.457   15.735   8.9413   16.599   11.184   14.206   14.884   34.649   11.782   33.563   13.200 1.086452 17.69384 
1 1 1   -8  -19   40 o   84.555   7.3370   89.953   14.081   97.247   19.275   81.605   20.621   84.700   10.127   74.741   12.474 9.959076 16.06779 
1 1 1   -8  -19   41 o   29.402   10.148   11.818   8.3054   17.896   10.447   1.3796   13.691   34.811   11.377   25.390   11.380 9.420818 16.09194 
1 1 1   -8  -18    1 o  683.933   16.138  5374.57  253.026  5499.20  359.498  5252.21  356.190  690.631   22.738  674.871   23.057 15.76050 32.38235 
1 1 1   -8  -18    2 o  242.127   7.7024  673.035   42.699  603.988   61.491  737.333   59.338  229.101   11.747  253.295   10.240 -24.19435 15.58382 
1 1 1   -8  -18    3 o  325.034   9.0997  1212.88   67.737  1090.80   97.082  1328.70   94.558  307.893   13.789  340.007   12.151 -32.11456 18.37903 
1 1 1   -8  -18    4 o  125.050   6.3874  179.782   18.250  158.170   26.446  199.432   25.217  116.989   9.9555  131.590   8.4032 -14.60128 13.02786 
1 1 1   -8  -18    5 o  335.865   12.911  1297.22   99.225   0.0000   0.0000  1297.22   99.225  ?   ?   335.865   12.911 0.000000 12.91127 
1 1 1   -8  -18    6 o  702.044   23.452  5691.06  376.908   0.0000   0.0000  5691.06  376.908  ?   ?   702.044   23.452 0.000000 23.45212 
1 1 1   -8  -18    7 o  472.607   11.750  2564.55  127.305  2736.69  181.498  2397.85  178.610  487.562   16.261  456.237   17.107 31.32532 23.60279 
1 1 1   -8  -18    8 o  654.485   15.504  4925.93  232.616  5115.70  330.411  4739.43  327.546  665.591   21.683  640.472   22.343 25.11890 31.13478 
1 1 1   -8  -18    9 o  186.939   6.9005  401.395   29.521  482.720   43.081  329.402   40.534  204.880   9.1958  169.057   10.511 35.82344 13.96570 
1 1 1   -8  -18   10 o  223.436   7.3523  573.384   37.608  582.277   54.334  565.206   52.108  224.925   10.567  221.620   10.284 3.304672 14.74555 
1 1 1   -8  -18   11 f  676.136   15.948  5266.76  247.190  5618.38  350.911  4920.42  348.264  696.411   22.008  651.234   23.366 45.17719 32.09824 
1 1 1   -8  -18   12 o  279.546   8.2486  897.961   52.803  929.430   75.906  868.456   73.501  284.055   11.682  274.560   11.704 9.494476 16.53647 
1 1 1   -8  -18   13 o  240.676   11.072  667.679   60.927  667.679   60.927   0.0000   0.0000  240.676   11.072  ?   ?  0.000000 11.07246 
1 1 1   -8  -18   14 o  403.829   10.444  1877.42   96.606  2007.07  137.808  1752.13  135.466  416.730   14.447  389.154   15.214 27.57635 20.98061 
1 1 1   -8  -18   15 o  200.966   7.0476  464.417   32.418  552.882   47.215  385.510   44.591  219.036   9.4250  182.667   10.695 36.36830 14.25546 
1 1 1   -8  -18   16 o  398.764   10.300  1832.86   94.082  2148.84  134.299  1528.35  131.839  430.911   13.612  362.687   15.895 68.22385 20.92736 
1 1 1   -8  -18   17 o  119.779   6.3118  165.253   17.270  192.205   25.807  143.393   23.241  128.932   8.7837  111.222   9.1975 17.70980 12.71796 
1 1 1   -8  -18   18 o  289.206   11.780  968.421   77.935   0.0000   0.0000  968.421   77.935  ?   ?   289.206   11.780 0.000000 11.77974 
1 1 1   -8  -18   19 o  232.137   7.4425  620.653   39.555  722.296   57.186  527.414   54.770  249.975   9.9993  213.294   11.241 36.68094 15.04479 
1 1 1   -8  -18   20 o  354.725   9.5002  1453.35   77.185  1712.39  110.446  1206.06  107.911  383.987   12.564  321.395   14.685 62.59152 19.32609 
1 1 1   -8  -18   21 o  223.842   7.3841  577.728   37.839  567.742   54.315  587.146   52.746  221.168   10.745  225.049   10.251 -3.880844 14.85014 
1 1 1   -8  -18   22 o   31.952   11.854   9.2260   11.552   9.2260   11.552   0.0000   0.0000   31.952   11.854  ?   ?  0.000000 11.85421 
1 1 1   -8  -18   23 o   77.393   6.7319   69.522   11.825   67.040   17.609   71.561   15.959   75.314   10.483   78.139   9.0777 -2.824539 13.86717 
1 1 1   -8  -18   24 o  275.169   8.2248  876.041   51.825  859.545   74.113  891.825   72.497  271.168   11.952  276.435   11.465 -5.267151 16.56152 
1 1 1   -8  -18   25 o  204.913   10.443  489.696   48.895  489.696   48.895   0.0000   0.0000  204.913   10.443  ?   ?  0.000000 10.44316 
1 1 1   -8  -18   26 o  185.476   6.9231  397.730   29.385  410.664   42.670  386.062   40.527  187.621   9.9563  181.964   9.7509 5.656906 13.93581 
1 1 1   -8  -18   27 o  261.156   8.0220  791.094   47.969  848.250   68.853  737.186   66.868  268.945   11.192  250.438   11.679 18.50804 16.17625 
1 1 1   -8  -18   28 o   82.485   7.1448   79.327   13.377   82.148   19.044   76.578   18.795   83.245   10.191   80.260   10.464 2.984520 14.60696 
1 1 1   -8  -18   29 o  181.088   10.033  385.592   41.487   0.0000   0.0000  385.592   41.487  ?   ?   181.088   10.033 0.000000 10.03291 
1 1 1   -8  -18   30 o   61.162   12.799   46.297   17.368   0.0000   0.0000   46.297   17.368  ?   ?    61.162   12.799 0.000000 12.79877 
1 1 1   -8  -18   31 o   52.648   9.1130   33.525   10.601   21.216   13.890   50.697   16.406   41.771   13.063   64.193   11.574 -22.42230 17.45296 
1 1 1   -8  -18   32 o   80.474   8.0805   77.012   14.705   90.186   22.469   67.142   19.449   85.532   11.771   73.537   11.947 11.99488 16.77162 
1 1 1   -8  -18   33 o   50.592   9.6948   31.667   10.835   30.889   15.473   32.417   15.177   48.818   13.414   50.068   13.081 -1.249931 18.73647 
1 1 1   -8  -18   34 o   38.458   10.198   18.714   9.1361   7.5636   12.256   32.659   13.706   30.152   11.941   50.197   12.062 -20.04446 16.97279 
1 1 1   -8  -18   35 o   60.732   11.184   47.336   14.998   47.336   14.998   0.0000   0.0000   60.732   11.184  ?   ?  0.000000 11.18437 
1 1 1   -8  -18   36 o   70.414   10.047   62.858   15.758   62.858   15.758   0.0000   0.0000   70.414   10.047  ?   ?  0.000000 10.04665 
1 1 1   -8  -18   37 o   55.178   8.8821   38.513   10.854   28.580   14.231   52.327   16.782   45.181   13.026   62.135   12.218 -16.95333 17.85931 
1 1 1   -8  -18   38 o   59.696   8.4172   44.996   11.200   45.810   14.729   43.879   17.244   58.084   11.469   54.938   13.731 3.146057 17.89055 
1 1 1   -8  -18   39 o   66.981   12.774   63.597   18.898   0.0000   0.0000   63.597   18.898  ?   ?    66.981   12.774 0.000000 12.77350 
1 1 1   -8  -18   40 o  100.630   6.9762  125.428   15.994  126.023   21.868  124.744   23.452   97.264   9.9475   95.464   10.912 1.800568 14.76555 
1 1 1   -8  -18   41 o   30.308   10.394   12.556   8.7079   6.2643   10.988   23.183   14.279   26.348   10.976   38.414   13.304 -12.06567 17.24725 
1 1 1   -8  -18   42 o   22.426   9.7067   2.1366   9.1780   2.1366   9.1780   0.0000   0.0000   22.426   9.7067  ?   ?  0.000000 9.706749 
1 1 1   -8  -17    1 o  540.653   18.868  3364.74  233.496  3364.74  233.496   0.0000   0.0000  540.653   18.868  ?   ?  0.000000 18.86805 
1 1 1   -8  -17    2 o  912.987   21.026  9591.18  440.075  9886.95  624.031  9298.55  620.703  924.785   29.473  896.614   30.241 28.17108 42.22776 
1 1 1   -8  -17    3 o  675.591   16.273  5244.02  252.028  4396.76  357.915  6077.30  354.948  617.059   25.356  726.361   21.339 -109.3027 33.14057 
1 1 1   -8  -17    4 o  684.675   16.428  5386.69  257.857  4626.46  366.135  6134.82  363.212  632.951   25.284  729.674   21.738 -96.72351 33.34395 
1 1 1   -8  -17    5 o  229.221   7.5295  603.230   39.512  534.606   57.100  666.280   54.732  215.514   11.600  240.779   9.9371 -25.26523 15.27448 
1 1 1   -8  -17    6 o  247.328   10.740  703.298   60.750   0.0000   0.0000  703.298   60.750  ?   ?   247.328   10.740 0.000000 10.74018 
1 1 1   -8  -17    7 o  207.265   9.9026  494.049   46.916   0.0000   0.0000  494.049   46.916  ?   ?   207.265   9.9026 0.000000 9.902626 
1 1 1   -8  -17    8 o  236.183   7.5614  640.475   40.887  664.307   59.163  618.687   56.571  240.337   10.765  231.928   10.668 8.408997 15.15626 
1 1 1   -8  -17    9 o  203.247   7.1192  474.391   33.120  491.716   48.141  458.822   45.636  206.731   10.189  199.694   10.001 7.037430 14.27712 
1 1 1   -8  -17   10 o  539.991   13.264  3350.86  164.193  3076.18  233.447  3619.76  230.982  516.209   19.764  560.351   18.005 -44.14227 26.73510 
1 1 1   -8  -17   11 o  337.233   9.1797  1306.35   70.901  1460.60  101.686  1160.40   98.910  356.291   12.469  317.397   13.625 38.89407 18.46963 
1 1 1   -8  -17   12 o  255.278   7.8275  748.556   45.753  853.569   65.996  651.374   63.488  272.384   10.589  237.783   11.683 34.60114 15.76753 
1 1 1   -8  -17   13 o  401.641   10.450  1855.09   96.139  1856.50  137.199  1853.74  134.756  401.110   14.947  400.857   14.689 0.2532349 20.95655 
1 1 1   -8  -17   14 f  586.731   20.303  3997.48  272.669  3997.48  272.669   0.0000   0.0000  586.731   20.303  ?   ?  0.000000 20.30265 
1 1 1   -8  -17   15 o  646.028   15.338  4822.66  227.151  5255.53  322.536  4396.67  319.959  671.738   20.971  613.458   22.791 58.27936 30.97103 
1 1 1   -8  -17   16 o  609.409   14.602  4293.86  204.001  4595.96  289.736  3996.85  287.281  627.730   20.160  584.664   21.470 43.06561 29.45181 
1 1 1   -8  -17   17 o  375.375   9.8866  1623.72   85.003  1833.52  121.494  1422.55  118.970  398.054   13.333  350.150   14.855 47.90390 19.96095 
1 1 1   -8  -17   18 o  366.512   9.6775  1548.72   81.240  1882.19  116.247  1230.37  113.580  403.281   12.589  325.204   15.278 78.07669 19.79665 
1 1 1   -8  -17   19 o  383.407   14.282  1708.79  125.313   0.0000   0.0000  1708.79  125.313  ?   ?   383.407   14.282 0.000000 14.28231 
1 1 1   -8  -17   20 o  216.421   7.1933  539.415   35.639  639.061   51.568  448.304   49.309  235.170   9.5853  196.633   10.983 38.53696 14.57719 
1 1 1   -8  -17   21 o  177.566   9.9204  365.356   40.221  365.356   40.221   0.0000   0.0000  177.566   9.9204  ?   ?  0.000000 9.920387 
1 1 1   -8  -17   22 o  108.819   6.3020  136.681   15.654  120.613   22.636  151.408   21.671  101.665   9.8351  114.269   8.3302 -12.60339 12.88881 
1 1 1   -8  -17   23 o  194.474   6.9969  436.290   31.143  481.997   45.085  394.577   43.070  203.839   9.6757  184.249   10.237 19.58951 14.08616 
1 1 1   -8  -17   24 o   53.083   10.598   33.847   12.444   0.0000   0.0000   33.847   12.444  ?   ?    53.083   10.598 0.000000 10.59762 
1 1 1   -8  -17   25 o  230.892   7.5013  616.126   39.652  604.246   56.979  627.281   55.215  227.597   10.953  232.100   10.404 -4.502670 15.10640 
1 1 1   -8  -17   26 o  250.697   11.315  734.717   64.860  734.717   64.860   0.0000   0.0000  250.697   11.315  ?   ?  0.000000 11.31485 
1 1 1   -8  -17   27 o   39.392   9.0964   18.727   8.0485   28.551   11.436   9.0865   11.329   48.574   10.571   31.554   11.733 17.01983 15.79287 
1 1 1   -8  -17   28 o   73.596   6.7877   63.116   11.323   69.541   16.377   57.232   15.672   76.710   9.5170   69.328   10.163 7.381561 13.92306 
1 1 1   -8  -17   29 o  128.668   6.7035  192.005   19.705  185.477   28.034  198.381   27.703  125.620   9.8124  130.085   9.3522 -4.464890 13.55535 
1 1 1   -8  -17   30 o   58.790   11.670   42.260   15.173   0.0000   0.0000   42.260   15.173  ?   ?    58.790   11.670 0.000000 11.66988 
1 1 1   -8  -17   31 o  162.649   9.8481  313.254   36.548   0.0000   0.0000  313.254   36.548  ?   ?   162.649   9.8481 0.000000 9.848098 
1 1 1   -8  -17   32 o  101.933   6.6916  121.644   15.550  109.372   21.068  136.329   23.047   95.503   9.7602  106.834   9.5098 -11.33057 13.62705 
1 1 1   -8  -17   33 o   58.836   7.7987   41.473   10.260   42.180   14.691   40.799   14.335   58.009   11.454   57.066   11.358 0.9430504 16.13018 
1 1 1   -8  -17   34 o   84.477   7.0752   84.708   13.576   80.154   18.926   89.534   19.484   80.541   10.500   85.372   10.154 -4.831383 14.60727 
1 1 1   -8  -17   35 o   65.317   7.6111   51.464   11.183   52.728   15.441   50.070   16.219   64.581   10.811   62.378   11.773 2.203159 15.98429 
1 1 1   -8  -17   36 o   54.035   11.638   38.278   13.990   38.278   13.990   0.0000   0.0000   54.035   11.638  ?   ?  0.000000 11.63787 
1 1 1   -8  -17   37 o   56.258   11.508   42.005   14.341   42.005   14.341   0.0000   0.0000   56.258   11.508  ?   ?  0.000000 11.50782 
1 1 1   -8  -17   38 o   26.123   9.8609   7.2051   8.0655   9.1781   9.9383   3.3987   13.804   28.870   10.935   27.858   11.980 1.011208 16.22047 
1 1 1   -8  -17   39 o   21.626   9.1193   2.0399   7.7284   1.9776   9.4439   2.1662   13.447   23.310   9.9644   26.769   11.666 -3.458227 15.34257 
1 1 1   -8  -17   40 o   32.821   12.920   13.259   14.267   0.0000   0.0000   13.259   14.267  ?   ?    32.821   12.920 0.000000 12.91950 
1 1 1   -8  -17   41 o   72.283   10.878   72.488   17.468   72.488   17.468   0.0000   0.0000   72.283   10.878  ?   ?  0.000000 10.87848 
1 1 1   -8  -17   42 o   36.754   10.497   19.290   9.2831   11.127   11.963   31.646   14.718   29.829   11.803   44.583   13.355 -14.75412 17.82299 
1 1 1   -8  -16    1 o  103.538   9.2216  123.939   21.659   0.0000   0.0000  123.939   21.659  ?   ?   103.538   9.2216 0.000000 9.221584 
1 1 1   -8  -16    2 o  1045.29   34.250 12660.57  819.621 12660.57  819.621   0.0000   0.0000  1045.29   34.250  ?   ?  0.000000 34.25035 
1 1 1   -8  -16    3 o  959.083   22.114 10587.12  486.218 10544.83  689.223 10629.02  686.020  954.625   31.537  958.511   31.262 -3.885254 44.40649 
1 1 1   -8  -16    4 o  478.937   12.006  2634.11  131.712  2533.82  187.699  2731.41  184.870  469.230   17.480  487.302   16.573 -18.07217 24.08753 
1 1 1   -8  -16    5 o  869.929   20.178  8705.63  402.403  8640.25  570.628  8770.30  567.551  864.570   28.831  871.153   28.457 -6.583069 40.50993 
1 1 1   -8  -16    6 o  471.286   11.734  2549.13  126.779  2690.52  180.818  2412.40  177.804  483.619   16.333  457.844   16.970 25.77499 23.55283 
1 1 1   -8  -16    7 o  515.070   17.865  3054.00  210.628   0.0000   0.0000  3054.00  210.628  ?   ?   515.070   17.865 0.000000 17.86529 
1 1 1   -8  -16    8 o  228.383   10.379  599.763   54.199   0.0000   0.0000  599.763   54.199  ?   ?   228.383   10.379 0.000000 10.37921 
1 1 1   -8  -16    9 o  222.905   7.4206  570.505   37.866  501.720   54.507  634.666   52.643  208.750   11.434  234.978   9.7942 -26.22733 15.05516 
1 1 1   -8  -16   10 o  995.346   22.921 11431.13  523.013 11499.04  741.087 11363.76  738.227  994.462   32.551  988.559   32.620 5.902649 46.08300 
1 1 1   -8  -16   11 o  625.716   15.059  4502.30  216.015  4137.86  306.770  4860.73  304.229  598.272   22.407  648.937   20.476 -50.66522 30.35347 
1 1 1   -8  -16   12 o  298.306   8.5674  1022.07   58.528  1036.21   84.031  1008.74   81.565  300.048   12.242  296.059   12.043 3.989594 17.17291 
1 1 1   -8  -16   13 o  379.632   10.019  1656.38   87.121  1689.95  124.499  1624.15  121.957  382.950   14.206  375.412   14.197 7.538605 20.08376 
1 1 1   -8  -16   14 o  202.382   7.1302  470.639   33.029  464.261   47.928  476.407   45.581  200.718   10.452  203.398   9.8043 -2.679626 14.33072 
1 1 1   -8  -16   15 o  379.348   14.387  1661.93  124.887  1661.93  124.887   0.0000   0.0000  379.348   14.387  ?   ?  0.000000 14.38699 
1 1 1   -8  -16   16 o  227.035   10.787  594.589   55.982  594.589   55.982   0.0000   0.0000  227.035   10.787  ?   ?  0.000000 10.78689 
1 1 1   -8  -16   17 o  301.968   8.5970  1049.28   59.451  1122.81   85.351  979.991   82.858  311.814   11.962  291.188   12.441 20.62640 17.25937 
1 1 1   -8  -16   18 o  174.941   6.7261  352.090   26.924  403.575   39.375  306.878   36.899  187.027   9.2120  162.932   9.9259 24.09477 13.54197 
1 1 1   -8  -16   19 o  181.567   6.7817  379.383   28.178  436.783   41.237  329.106   38.593  194.515   9.2745  168.673   10.026 25.84265 13.65799 
1 1 1   -8  -16   21 o   44.840   7.4314   23.748   7.3716   22.611   11.447   24.554   9.6356   43.422   11.368   45.290   9.5803 -1.867634 14.86667 
1 1 1   -8  -16   22 o  219.416   7.2722  554.894   36.529  663.999   52.969  455.948   50.443  239.552   9.6653  198.104   11.152 41.44814 14.75771 
1 1 1   -8  -16   23 o   35.754   11.233   14.671   10.258   0.0000   0.0000   14.671   10.258  ?   ?    35.754   11.233 0.000000 11.23283 
1 1 1   -8  -16   24 o  192.374   6.9715  426.980   30.694  438.737   44.554  416.360   42.346  194.333   10.035  189.362   9.7881 4.971664 14.01806 
1 1 1   -8  -16   25 o  394.556   10.377  1808.74   93.781  1907.86  133.776  1712.94  131.506  402.657   14.516  381.115   15.082 21.54230 20.93276 
1 1 1   -8  -16   26 o  278.338   8.2489  896.711   52.576  977.295   75.561  821.079   73.203  289.315   11.415  264.852   12.089 24.46341 16.62637 
1 1 1   -8  -16   27 o  206.173   10.495  496.300   49.438  496.300   49.438   0.0000   0.0000  206.173   10.495  ?   ?  0.000000 10.49456 
1 1 1   -8  -16   28 o  154.300   6.6106  275.383   23.329  301.158   34.223  253.008   31.886  160.669   9.3317  147.172   9.5016 13.49687 13.31775 
1 1 1   -8  -16   29 o   51.911   7.8325   31.916   9.0311   33.380   12.880   30.500   12.666   52.426   11.065   50.035   11.310 2.391365 15.82214 
1 1 1   -8  -16   30 o  111.421   6.5267  144.148   16.598  127.905   23.333  160.786   23.615  104.048   9.9016  117.083   8.8640 -13.03490 13.28954 
1 1 1   -8  -16   31 o   95.506   10.152  108.618   21.887   0.0000   0.0000  108.618   21.887  ?   ?    95.506   10.152 0.000000 10.15187 
1 1 1   -8  -16   32 o   74.470   10.136   66.889   16.856   0.0000   0.0000   66.889   16.856  ?   ?    74.470   10.136 0.000000 10.13608 
1 1 1   -8  -16   33 o  121.580   6.5901  173.127   18.299  154.608   25.198  193.791   26.617  113.418   9.7871  127.407   9.1747 -13.98853 13.41496 
1 1 1   -8  -16   34 o   38.809   9.9523   18.839   8.8959   21.363   11.776   15.483   13.577   41.090   11.850   36.672   12.954 4.418423 17.55637 
1 1 1   -8  -16   35 o   44.188   8.5414   24.117   8.3392   35.703   10.763   6.7153   13.191   53.800   9.0476   30.297   12.255 23.50240 15.23281 
1 1 1   -8  -16   36 o   43.875   9.3104   24.272   9.0743   29.696   12.274   17.733   13.476   47.759   11.374   37.640   12.930 10.11813 17.22068 
1 1 1   -8  -16   37 o   57.301   11.300   43.029   14.316   43.029   14.316   0.0000   0.0000   57.301   11.300  ?   ?  0.000000 11.29985 
1 1 1   -8  -16   38 o   28.973   10.978   9.0968   10.019   9.0968   10.019   0.0000   0.0000   28.973   10.978  ?   ?  0.000000 10.97831 
1 1 1   -8  -16   39 o   34.702   10.156   15.955   8.5922   20.094   10.848   8.9862   14.076   38.359   11.460   30.870   12.595 7.489401 17.02820 
1 1 1   -8  -16   40 o   46.809   9.6400   28.984   9.9997   30.604   12.999   26.635   15.651   46.441   12.093   42.234   13.932 4.206779 18.44795 
1 1 1   -8  -16   41 o   38.609   13.614   22.643   14.992   0.0000   0.0000   22.643   14.992  ?   ?    38.609   13.614 0.000000 13.61415 
1 1 1   -8  -16   42 o   28.438   12.064   7.2545   13.660   0.0000   0.0000   7.2545   13.660  ?   ?    28.438   12.064 0.000000 12.06397 
1 1 1   -8  -15    1 o  389.926   10.450  1745.74   93.325   0.0000   0.0000  1745.74   93.325  ?   ?   389.926   10.450 0.000000 10.44980 
1 1 1   -8  -15    2 o  897.881   29.700  9322.24  610.487   0.0000   0.0000  9322.24  610.487  ?   ?   897.881   29.700 0.000000 29.70000 
1 1 1   -8  -15    3 o  473.977   16.963  2584.66  184.020  2584.66  184.020   0.0000   0.0000  473.977   16.963  ?   ?  0.000000 16.96330 
1 1 1   -8  -15    4 o  796.893   18.613  7300.00  340.033  7200.50  482.432  7398.24  479.342  789.802   26.684  800.695   26.149 -10.89398 37.36041 
1 1 1   -8  -15    5 o  236.994   7.5993  644.763   41.233  619.329   59.343  668.504   57.335  232.057   11.188  241.167   10.395 -9.109863 15.27178 
1 1 1   -8  -15    6 o  457.812   11.712  2406.78  122.813  2003.68  174.983  2798.13  172.413  417.098   18.345  493.355   15.263 -76.25742 23.86421 
1 1 1   -8  -15    7 o  734.367   17.455  6198.38  293.852  5451.75  417.007  6934.81  414.147  686.995   26.528  775.596   23.319 -88.60083 35.32040 
1 1 1   -8  -15    8 o  426.103   15.337  2088.45  149.573   0.0000   0.0000  2088.45  149.573  ?   ?   426.103   15.337 0.000000 15.33727 
1 1 1   -8  -15    9 o  566.107   19.362  3691.71  250.907   0.0000   0.0000  3691.71  250.907  ?   ?   566.107   19.362 0.000000 19.36222 
1 1 1   -8  -15   10 o  842.762   19.663  8176.11  379.883  7843.12  538.652  8505.62  535.830  822.974   28.595  857.451   27.294 -34.47705 39.53010 
1 1 1   -8  -15   11 o  752.007   17.507  6506.98  301.815  6984.97  428.324  6035.59  425.353  777.454   24.061  722.208   25.733 55.24542 35.22949 
1 1 1   -8  -15   12 o  647.643   15.514  4824.37  230.330  4483.85  327.047  5159.48  324.440  622.681   22.950  668.431   21.200 -45.75000 31.24324 
1 1 1   -8  -15   13 o  1315.94   30.438 20159.37  918.216 18750.82  1299.86 21562.26  1297.25  1256.81   45.189  1351.06   41.935 -94.24548 61.64909 
1 1 1   -8  -15   14 o  351.556   9.5277  1420.31   76.715  1365.86  109.662  1472.50  107.358  344.235   13.925  357.551   13.120 -13.31586 19.13231 
1 1 1   -8  -15   15 o  157.055   6.6515  283.553   23.894  251.524   35.046  311.374   32.662  147.565   10.427  164.432   8.6957 -16.86676 13.57716 
1 1 1   -8  -15   16 o  501.069   17.792  2909.71  204.047  2909.71  204.047   0.0000   0.0000  501.069   17.792  ?   ?  0.000000 17.79190 
1 1 1   -8  -15   17 o   56.249   11.957   37.835   14.943   37.835   14.943   0.0000   0.0000   56.249   11.957  ?   ?  0.000000 11.95692 
1 1 1   -8  -15   18 o   93.900   6.3257  101.701   13.537  110.046   20.665   95.428   17.917   97.349   9.3758   90.676   8.7270 6.672417 12.80882 
1 1 1   -8  -15   19 o  154.835   6.5303  275.885   23.127  309.922   34.040  246.701   31.520  163.835   9.0989  146.068   9.4639 17.76753 13.12844 
1 1 1   -8  -15   20 o  180.117   6.7743  373.398   27.922  435.871   40.817  318.449   38.280  194.303   9.1896  165.875   10.115 28.42867 13.66605 
1 1 1   -8  -15   21 o  161.003   9.0033  299.659   33.098   0.0000   0.0000  299.659   33.098  ?   ?   161.003   9.0033 0.000000 9.003301 
1 1 1   -8  -15   22 f  149.271   8.8741  257.833   30.230   0.0000   0.0000  257.833   30.230  ?   ?   149.271   8.8741 0.000000 8.874062 
1 1 1   -8  -15   23 o  152.703   6.5203  268.772   22.773  316.654   33.453  227.422   31.087  165.403   8.8548  139.937   9.7517 25.46596 13.17207 
1 1 1   -8  -15   24 o  214.856   7.2761  532.572   35.786  564.184   51.685  503.461   49.599  220.455   10.255  208.183   10.426 12.27228 14.62408 
1 1 1   -8  -15   25 o   25.571   8.9298   6.7269   6.4394   6.6311   11.069   6.7759   7.9170   29.625   11.460   26.908   9.8425 2.716591 15.10651 
1 1 1   -8  -15   26 o  100.498   6.4750  116.844   14.838  117.915   21.956  115.943   20.131  100.400   9.6584   99.701   8.9013 0.6989975 13.13462 
1 1 1   -8  -15   27 o  139.457   9.6635  226.811   30.703  226.811   30.703   0.0000   0.0000  139.457   9.6635  ?   ?  0.000000 9.663465 
1 1 1   -8  -15   28 o  182.254   9.9259  387.636   41.314  387.636   41.314   0.0000   0.0000  182.254   9.9259  ?   ?  0.000000 9.925864 
1 1 1   -8  -15   29 o  196.246   7.0814  445.893   31.806  407.247   45.533  482.718   44.447  186.336   10.704  203.374   9.5602 -17.03882 14.35207 
1 1 1   -8  -15   30 o  187.509   6.9502  407.579   29.824  407.950   42.743  407.227   41.634  186.467   10.036  186.411   9.7769 0.5648804E-01 14.01108 
1 1 1   -8  -15   31 o   57.315   7.7659   38.884   9.9415   37.791   12.569   40.710   16.249   55.890   10.185   57.407   12.685 -1.516384 16.26792 
1 1 1   -8  -15   32 o   76.733   10.979   71.283   18.763   0.0000   0.0000   71.283   18.763  ?   ?    76.733   10.979 0.000000 10.97886 
1 1 1   -8  -15   33 o   75.651   10.966   69.943   18.464   0.0000   0.0000   69.943   18.464  ?   ?    75.651   10.966 0.000000 10.96612 
1 1 1   -8  -15   34 o   98.093   6.6038  113.105   14.764  108.339   20.148  118.632   21.696   94.804   9.3937   99.098   9.6733 -4.294075 13.48385 
1 1 1   -8  -15   35 o   33.359   10.262   13.682   8.6120   4.8622   11.504   24.926   12.989   27.921   11.389   43.964   12.370 -16.04358 16.81431 
1 1 1   -8  -15   36 o   45.921   9.2557   26.406   9.4066   23.536   12.767   29.816   13.913   42.449   12.367   47.545   12.574 -5.095833 17.63703 
1 1 1   -8  -15   37 o   35.462   12.959   15.012   13.719   0.0000   0.0000   15.012   13.719  ?   ?    35.462   12.959 0.000000 12.95881 
1 1 1   -8  -15   38 o   89.373   9.9997  101.550   20.137  101.550   20.137   0.0000   0.0000   89.373   9.9997  ?   ?  0.000000 9.999720 
1 1 1   -8  -15   39 o   62.548   11.093   51.991   15.323   51.991   15.323   0.0000   0.0000   62.548   11.093  ?   ?  0.000000 11.09256 
1 1 1   -8  -15   40 o   10.878   5.4518 -15.9178   5.8308 -15.9178   5.8308   0.0000   0.0000   10.878   5.4518  ?   ?  0.000000 5.451772 
1 1 1   -8  -15   41 o   84.686   7.3322   89.289   14.095   77.909   19.328  102.213   20.598   74.849   11.643   87.187   10.518 -12.33820 15.69007 
1 1 1   -8  -15   42 o   42.646   13.669   28.681   15.125   0.0000   0.0000   28.681   15.125  ?   ?    42.646   13.669 0.000000 13.66913 
1 1 1   -8  -14    1 o  652.092   15.618  4886.58  233.465   0.0000   0.0000  4886.58  233.465  ?   ?   652.092   15.618 0.000000 15.61755 
1 1 1   -8  -14    2 o  757.768   17.803  6602.48  309.261   0.0000   0.0000  6602.48  309.261  ?   ?   757.768   17.803 0.000000 17.80288 
1 1 1   -8  -14    3 o  698.994   23.620  5635.84  377.950   0.0000   0.0000  5635.84  377.950  ?   ?   698.994   23.620 0.000000 23.62035 
1 1 1   -8  -14    5 o  846.825   19.746  8246.65  383.337  7919.64  543.656  8570.00  540.597  827.877   28.689  861.536   27.407 -33.65894 39.67591 
1 1 1   -8  -14    6 o   66.172   6.3943   50.675   9.5791   57.939   13.114   42.364   14.026   70.597   8.2589   59.880   10.606 10.71713 13.44229 
1 1 1   -8  -14    7 o  324.351   9.0255  1207.63   67.045  1205.07   96.037  1210.06   93.640  323.757   12.966  324.453   12.614 -0.6963806 18.08908 
1 1 1   -8  -14    8 o  864.928   20.222  8605.63  400.968  7910.05  568.527  9294.04  565.592  826.924   30.041  897.077   27.535 -70.15295 40.75078 
1 1 1   -8  -14    9 o  397.355   14.552  1815.78  132.336   0.0000   0.0000  1815.78  132.336  ?   ?   397.355   14.552 0.000000 14.55240 
1 1 1   -8  -14   10 o  1157.94   37.786 15606.73  1001.71   0.0000   0.0000 15606.73  1001.71  ?   ?   1157.94   37.786 0.000000 37.78643 
1 1 1   -8  -14   11 o  649.190   15.346  4843.43  228.383  5159.92  324.511  4532.82  321.474  668.941   21.188  626.706   22.412 42.23523 30.84213 
1 1 1   -8  -14   12 o  327.122   9.1027  1228.80   68.196  1157.59   97.666  1296.56   95.266  317.143   13.464  335.771   12.398 -18.62839 18.30267 
1 1 1   -8  -14   13 o  598.680   14.358  4120.71  197.058  4235.61  280.114  4008.12  277.272  605.744   20.200  589.159   20.561 16.58533 28.82347 
1 1 1   -8  -14   14 o  456.985   11.458  2400.76  119.941  2597.69  171.019  2210.14  168.259  474.764   15.735  437.706   16.800 37.05872 23.01791 
1 1 1   -8  -14   15 o  319.459   8.9041  1172.70   65.145  1211.14   93.407  1136.30   90.901  324.255   12.590  314.054   12.652 10.20099 17.84863 
1 1 1   -8  -14   16 o  300.882   8.6043  1040.62   59.288  1074.78   85.148  1008.47   82.601  305.356   12.188  295.768   12.209 9.588470 17.25137 
1 1 1   -8  -14   17 o  290.538   12.133  973.955   80.633  973.955   80.633   0.0000   0.0000  290.538   12.133  ?   ?  0.000000 12.13302 
1 1 1   -8  -14   18 o  153.581   9.6774  272.433   33.899  272.433   33.899   0.0000   0.0000  153.581   9.6774  ?   ?  0.000000 9.677418 
1 1 1   -8  -14   19 o  239.005   11.031  659.876   60.279  659.876   60.279   0.0000   0.0000  239.005   11.031  ?   ?  0.000000 11.03138 
1 1 1   -8  -14   20 o  478.548   11.909  2645.27  130.645  2890.40  186.125  2407.21  183.425  498.297   16.316  454.097   17.654 44.20090 24.03863 
1 1 1   -8  -14   21 o  290.141   11.801  974.820   78.331   0.0000   0.0000  974.820   78.331  ?   ?   290.141   11.801 0.000000 11.80142 
1 1 1   -8  -14   22 o   88.800   8.3754   91.625   16.848   0.0000   0.0000   91.625   16.848  ?   ?    88.800   8.3754 0.000000 8.375396 
1 1 1   -8  -14   23 o  231.604   10.435  621.575   55.262   0.0000   0.0000  621.575   55.262  ?   ?   231.604   10.435 0.000000 10.43516 
1 1 1   -8  -14   24 o  167.178   6.6722  322.201   25.520  379.326   37.326  272.059   34.970  181.004   9.0238  153.022   10.024 27.98219 13.48737 
1 1 1   -8  -14   25 o  232.437   7.5291  623.636   40.066  654.593   57.815  595.033   55.574  237.318   10.654  226.214   10.747 11.10350 15.13333 
1 1 1   -8  -14   26 o  158.975   6.6561  291.696   24.204  295.437   35.285  288.371   33.263  159.380   9.7033  157.560   9.2498 1.820160 13.40570 
1 1 1   -8  -14   27 o  295.633   8.5611  1012.01   57.959  1040.45   83.113  985.081   80.867  298.229   12.182  290.172   12.184 8.057251 17.22950 
1 1 1   -8  -14   28 o   13.315   6.0679  -2.6398   4.0873   5.1791   4.9154 -20.1599   7.3579   22.398   7.8031   12.428   6.2132 9.970236 9.974604 
1 1 1   -8  -14   29 o  206.175   10.403  497.170   49.009  497.170   49.009   0.0000   0.0000  206.175   10.403  ?   ?  0.000000 10.40274 
1 1 1   -8  -14   30 o   86.949   6.3952   87.785   12.658   86.559   17.902   89.011   17.900   85.736   9.2548   86.990   9.1113 -1.253670 12.98718 
1 1 1   -8  -14   31 o  153.060   6.5846  271.697   23.050  274.749   33.068  268.812   32.148  152.973   9.4760  151.368   9.3095 1.605164 13.28386 
1 1 1   -8  -14   32 o  104.327   6.5391  126.769   15.561  124.222   21.144  129.778   22.983  102.518   9.0910  104.588   9.6961 -2.070488 13.29132 
1 1 1   -8  -14   33 o   46.293   13.185   26.869   14.665   0.0000   0.0000   26.869   14.665  ?   ?    46.293   13.185 0.000000 13.18452 
1 1 1   -8  -14   34 o   47.864   8.3157   27.782   8.7935   26.070   11.000   30.815   14.638   45.673   10.695   49.148   12.849 -3.474384 16.71789 
1 1 1   -8  -14   35 o   54.644   7.5302   35.890   9.1824   36.771   11.819   34.549   14.585   54.494   9.8219   51.788   12.441 2.705395 15.85098 
1 1 1   -8  -14   36 o   48.192   8.9073   28.767   9.4782   29.592   13.006   27.833   13.842   47.740   11.921   46.076   12.698 1.664154 17.41664 
1 1 1   -8  -14   37 o   44.271   9.4032   24.796   9.2483   19.287   12.279   32.020   14.060   38.608   12.310   49.031   12.479 -10.42315 17.52870 
1 1 1   -8  -14   38 o   62.854   8.2584   48.814   11.612   34.332   15.411   67.833   17.661   49.852   13.257   72.413   10.983 -22.56077 17.21558 
1 1 1   -8  -14   39 o   59.327   11.183   46.713   14.651   46.713   14.651   0.0000   0.0000   59.327   11.183  ?   ?  0.000000 11.18254 
1 1 1   -8  -14   40 o   49.999   11.932   34.517   13.485   34.517   13.485   0.0000   0.0000   49.999   11.932  ?   ?  0.000000 11.93190 
1 1 1   -8  -14   41 o   32.556   12.124   13.641   12.105   0.0000   0.0000   13.641   12.105  ?   ?    32.556   12.124 0.000000 12.12366 
1 1 1   -8  -14   42 o   49.805   12.075   36.067   13.642   0.0000   0.0000   36.067   13.642  ?   ?    49.805   12.075 0.000000 12.07512 
1 1 1   -8  -14   43 o   54.324   13.184   44.817   16.250   0.0000   0.0000   44.817   16.250  ?   ?    54.324   13.184 0.000000 13.18374 
1 1 1   -8  -13    1 o  151.349   6.5208  263.186   22.572   0.0000   0.0000  263.186   22.572  ?   ?   151.349   6.5208 0.000000 6.520838 
1 1 1   -8  -13    2 o  268.418   8.2380  827.268   50.631   0.0000   0.0000  827.268   50.631  ?   ?   268.418   8.2380 0.000000 8.237975 
1 1 1   -8  -13    3 o  176.183   6.7891  356.497   27.369   0.0000   0.0000  356.497   27.369  ?   ?   176.183   6.7891 0.000000 6.789063 
1 1 1   -8  -13    4 o  637.885   21.795  4690.88  318.249   0.0000   0.0000  4690.88  318.249  ?   ?   637.885   21.795 0.000000 21.79537 
1 1 1   -8  -13    5 o  1055.59   34.644 12922.39  837.206   0.0000   0.0000 12922.39  837.206  ?   ?   1055.59   34.644 0.000000 34.64392 
1 1 1   -8  -13    6 o  1057.92   34.513 12969.94  835.898   0.0000   0.0000 12969.94  835.898  ?   ?   1057.92   34.513 0.000000 34.51300 
1 1 1   -8  -13    7 o  145.389   6.4860  242.854   21.563  193.265   30.952  289.620   30.058  129.365   10.528  158.697   8.2909 -29.33142 13.40048 
1 1 1   -8  -13    8 o  373.338   10.035  1600.10   85.806  1359.78  122.564  1831.11  120.166  343.732   15.595  399.189   13.149 -55.45746 20.39841 
1 1 1   -8  -13    9 o  742.943   17.399  6343.35  296.328  6447.34  420.627  6240.88  417.533  747.638   24.575  735.515   24.798 12.12274 34.91271 
1 1 1   -8  -13   10 o  321.295   12.551  1186.79   92.266   0.0000   0.0000  1186.79   92.266  ?   ?   321.295   12.551 0.000000 12.55095 
1 1 1   -8  -13   11 o  345.581   13.171  1373.28  104.152   0.0000   0.0000  1373.28  104.152  ?   ?   345.581   13.171 0.000000 13.17088 
1 1 1   -8  -13   12 o  422.087   10.759  2046.10  104.016  2242.08  148.620  1857.93  145.628  441.488   14.705  401.722   15.844 39.76550 21.61662 
1 1 1   -8  -13   13 o  604.113   14.521  4194.76  201.098  4136.56  285.847  4251.80  282.967  598.672   20.860  607.061   20.362 -8.388916 29.15027 
1 1 1   -8  -13   14 o  448.146   11.308  2308.03  116.085  2424.06  165.627  2196.00  162.748  458.721   15.774  436.508   16.293 22.21341 22.67708 
1 1 1   -8  -13   15 o  529.125   12.928  3219.30  156.816  3341.98  223.193  3099.71  220.376  537.992   18.123  518.004   18.588 19.98853 25.96070 
1 1 1   -8  -13   16 o  480.974   11.940  2660.65  131.646  2828.01  187.609  2498.31  184.774  494.824   16.562  464.873   17.369 29.95093 23.99965 
1 1 1   -8  -13   17 o  124.461   6.4082  178.242   18.222  185.766   27.022  171.968   24.678  126.799   9.3622  122.024   8.8829 4.775223 12.90566 
1 1 1   -8  -13   19 o  178.799   9.9812  369.133   40.749  369.133   40.749   0.0000   0.0000  178.799   9.9812  ?   ?  0.000000 9.981236 
1 1 1   -8  -13   20 o   22.048   8.6778   3.1399   6.4361   0.0000   0.0000   3.1399   6.4361  ?   ?    22.048   8.6778 0.000000 8.677815 
1 1 1   -8  -13   21 o  291.369   8.4007  977.880   56.054  1104.81   80.664  859.343   77.950  309.094   11.403  272.294   12.521 36.79977 16.93560 
1 1 1   -8  -13   22 o  169.992   6.6701  332.702   25.943  363.771   38.015  305.620   35.492  177.391   9.3815  162.524   9.5683 14.86731 13.40024 
1 1 1   -8  -13   23 o  134.032   8.6598  207.939   26.466   0.0000   0.0000  207.939   26.466  ?   ?   134.032   8.6598 0.000000 8.659815 
1 1 1   -8  -13   24 o  317.515   12.572  1173.34   91.325   0.0000   0.0000  1173.34   91.325  ?   ?   317.515   12.572 0.000000 12.57152 
1 1 1   -8  -13   25 o  379.982   10.076  1672.89   87.695  1766.60  125.373  1583.12  122.709  388.511   14.100  367.484   14.595 21.02698 20.29351 
1 1 1   -8  -13   26 o  270.738   8.1535  847.129   50.547  854.154   72.696  840.555   70.331  270.672   11.744  268.618   11.448 2.054626 16.39997 
1 1 1   -8  -13   27 o  160.571   6.6272  297.605   24.342  265.999   34.987  327.260   33.890  151.063   10.162  167.951   8.8332 -16.88725 13.46450 
1 1 1   -8  -13   28 o  154.593   6.5809  276.039   23.269  251.409   33.434  299.176   32.405  146.781   9.9959  160.472   8.8430 -13.69093 13.34604 
1 1 1   -8  -13   29 o  164.467   6.6683  312.704   25.090  309.693   36.087  315.522   34.907  162.902   9.7072  164.555   9.2912 -1.653198 13.43710 
1 1 1   -8  -13   30 o   96.912   9.1065  110.139   19.994  110.139   19.994   0.0000   0.0000   96.912   9.1065  ?   ?  0.000000 9.106474 
1 1 1   -8  -13   31 o  139.275   9.0858  227.178   28.851   0.0000   0.0000  227.178   28.851  ?   ?   139.275   9.0858 0.000000 9.085812 
1 1 1   -8  -13   32 o  106.544   6.3295  131.945   15.390  122.911   21.965  140.657   21.569  101.927   9.5101  109.367   8.6741 -7.440285 12.87173 
1 1 1   -8  -13   33 o   19.330   8.1886   0.4048   6.2784  -1.6518   7.2581   6.5174   12.513   19.330   8.4938   30.324   12.048 -10.99420 14.74076 
1 1 1   -8  -13   34 o  152.109   9.6571  276.595   33.501   0.0000   0.0000  276.595   33.501  ?   ?   152.109   9.6571 0.000000 9.657122 
1 1 1   -8  -13   35 o   59.578   7.3156   42.374   9.7821   44.215   12.729   39.717   15.288   60.075   9.5629   55.797   12.285 4.277992 15.56844 
1 1 1   -8  -13   36 o   58.252   7.5419   40.853   9.8353   31.975   12.786   53.719   15.392   49.965   11.414   65.553   10.604 -15.58892 15.57959 
1 1 1   -8  -13   37 o   65.718   7.3835   52.051   10.931   59.592   15.131   43.818   15.810   69.149   9.8208   57.825   12.305 11.32440 15.74370 
1 1 1   -8  -13   38 o   35.120   10.329   15.859   8.8680   12.581   11.199   21.369   14.520   32.640   11.739   40.153   13.424 -7.512909 17.83327 
1 1 1   -8  -13   39 o   25.979   9.9358   6.7097   8.2543  -4.7716   10.518   25.118   13.318   21.226   9.6964   42.721   12.682 -21.49521 15.96398 
1 1 1   -8  -13   40 o   88.615   17.769  122.951   34.839   0.0000   0.0000  122.951   34.839  ?   ?    88.615   17.769 0.000000 17.76906 
1 1 1   -8  -13   41 o   36.799   15.910   13.937   24.601   0.0000   0.0000   13.937   24.601  ?   ?    36.799   15.910 0.000000 15.90997 
1 1 1   -8  -13   42 f   33.615   12.191   15.433   12.108   0.0000   0.0000   15.433   12.108  ?   ?    33.615   12.191 0.000000 12.19057 
1 1 1   -8  -13   43 o   30.969   11.898   12.144   11.874   0.0000   0.0000   12.144   11.874  ?   ?    30.969   11.898 0.000000 11.89842 
1 1 1   -8  -12    1 o   90.783   6.1750   94.956   12.775   0.0000   0.0000   94.956   12.775  ?   ?    90.783   6.1750 0.000000 6.175039 
1 1 1   -8  -12    2 o  448.351   11.463  2309.79  117.726   0.0000   0.0000  2309.79  117.726  ?   ?   448.351   11.463 0.000000 11.46334 
1 1 1   -8  -12    3 o  439.721   11.245  2221.21  113.258   0.0000   0.0000  2221.21  113.258  ?   ?   439.721   11.245 0.000000 11.24471 
1 1 1   -8  -12    4 o  792.617   18.311  7228.01  332.709   0.0000   0.0000  7228.01  332.709  ?   ?   792.617   18.311 0.000000 18.31059 
1 1 1   -8  -12    5 o  106.120   9.0566  130.124   21.822   0.0000   0.0000  130.124   21.822  ?   ?   106.120   9.0566 0.000000 9.056615 
1 1 1   -8  -12    6 o  632.313   21.625  4607.24  313.005   0.0000   0.0000  4607.24  313.005  ?   ?   632.313   21.625 0.000000 21.62519 
1 1 1   -8  -12    7 o  863.157   28.396  8605.79  561.125   0.0000   0.0000  8605.79  561.125  ?   ?   863.157   28.396 0.000000 28.39635 
1 1 1   -8  -12    8 o  411.961   14.959  1951.32  141.036   0.0000   0.0000  1951.32  141.036  ?   ?   411.961   14.959 0.000000 14.95885 
1 1 1   -8  -12    9 o  594.841   14.300  4062.54  194.998  4087.12  277.271  4038.49  274.291  595.786   20.331  592.240   20.233 3.545837 28.68273 
1 1 1   -8  -12   10 o  315.983   8.8975  1146.14   64.387  1118.93   92.311  1171.93   89.852  311.946   12.937  319.309   12.298 -7.362823 17.84917 
1 1 1   -8  -12   11 o  796.150   26.324  7320.55  479.784   0.0000   0.0000  7320.55  479.784  ?   ?   796.150   26.324 0.000000 26.32383 
1 1 1   -8  -12   12 o  538.109   18.543  3334.74  228.403   0.0000   0.0000  3334.74  228.403  ?   ?   538.109   18.543 0.000000 18.54313 
1 1 1   -8  -12   13 o  154.273   6.6515  273.453   23.469  301.434   34.301  248.827   32.180  161.818   9.2856  146.945   9.6055 14.87357 13.35991 
1 1 1   -8  -12   14 o   75.474   6.9941   65.897   11.964   47.883   18.000   80.152   16.012   63.428   12.821   83.147   8.5210 -19.71896 15.39408 
1 1 1   -8  -12   15 f  759.445   17.817  6646.08  310.197  6645.44  440.170  6646.72  437.215  756.932   25.403  757.066   25.227 -0.1338501 35.80098 
1 1 1   -8  -12   16 o  336.936   9.2157  1304.56   71.116  1400.15  102.016  1214.19   99.190  348.671   12.785  324.586   13.359 24.08511 18.49072 
1 1 1   -8  -12   17 o  262.281   11.560  792.816   69.333  792.816   69.333   0.0000   0.0000  262.281   11.560  ?   ?  0.000000 11.55955 
1 1 1   -8  -12   18 o  169.583   6.7283  330.638   26.105  344.272   38.177  318.664   35.776  172.775   9.6773  166.232   9.4267 6.543411 13.50975 
1 1 1   -8  -12   19 f  356.943   13.850  1473.57  113.115  1473.57  113.115   0.0000   0.0000  356.943   13.850  ?   ?  0.000000 13.84994 
1 1 1   -8  -12   20 o  374.504   14.327  1625.23  122.777  1625.23  122.777   0.0000   0.0000  374.504   14.327  ?   ?  0.000000 14.32727 
1 1 1   -8  -12   21 o  158.432   6.5597  288.870   23.773  311.378   35.015  269.622   32.380  164.171   9.3423  152.736   9.2916 11.43465 13.17621 
1 1 1   -8  -12   22 o  289.338   8.3716  964.517   55.470  1082.69   79.888  854.505   77.080  305.907   11.412  271.475   12.418 34.43115 16.86543 
1 1 1   -8  -12   23 o  219.402   7.2801  554.437   36.566  598.222   52.947  514.510   50.560  227.396   10.183  210.790   10.496 16.60594 14.62363 
1 1 1   -8  -12   24 o  531.438   18.779  3335.16  228.421   0.0000   0.0000  3335.16  228.421  ?   ?   531.438   18.779 0.000000 18.77877 
1 1 1   -8  -12   25 o  154.817   9.1037  277.810   32.167   0.0000   0.0000  277.810   32.167  ?   ?   154.817   9.1037 0.000000 9.103692 
1 1 1   -8  -12   26 o  231.681   7.5310  619.561   39.945  593.647   57.415  643.871   55.610  225.849   11.124  235.473   10.327 -9.623810 15.17836 
1 1 1   -8  -12   27 o  206.901   7.1919  494.200   34.060  454.505   48.979  531.372   47.396  197.498   10.860  213.937   9.6891 -16.43958 14.55379 
1 1 1   -8  -12   28 o   48.799   7.3954   28.095   8.0142   28.877   11.067   27.233   11.621   48.984   10.188   47.456   10.911 1.528534 14.92747 
1 1 1   -8  -12   29 o  156.983   6.5912  284.763   23.667  274.228   34.108  294.545   32.867  153.312   9.7554  159.102   9.0486 -5.790207 13.30584 
1 1 1   -8  -12   30 o  178.278   6.8721  367.689   28.033  327.409   40.285  405.506   39.034  167.153   10.567  186.582   9.1538 -19.42867 13.98059 
1 1 1   -8  -12   31 o  214.339   10.646  539.798   52.145  539.798   52.145   0.0000   0.0000  214.339   10.646  ?   ?  0.000000 10.64576 
1 1 1   -8  -12   32 o   85.712   6.3260   85.486   12.342   98.859   17.614   72.587   17.299   91.692   8.4758   78.069   9.8875 13.62305 13.02310 
1 1 1   -8  -12   33 o  101.987   6.2908  121.133   14.636  123.805   20.924  118.573   20.481  102.275   9.0166  100.072   9.0246 2.202629 12.75702 
1 1 1   -8  -12   34 o  109.114   6.5941  139.288   16.417  126.882   22.707  152.875   23.764  102.894   9.7427  113.259   9.2328 -10.36526 13.42253 
1 1 1   -8  -12   35 o   93.310   9.8559  105.447   20.764   0.0000   0.0000  105.447   20.764  ?   ?    93.310   9.8559 0.000000 9.855880 
1 1 1   -8  -12   36 o   67.617   7.0021   54.423   10.697   50.562   14.244   59.417   16.199   63.927   10.051   69.156   10.552 -5.228683 14.57263 
1 1 1   -8  -12   37 o  114.453   5.8113  154.025   15.198  147.788   23.878  158.273   19.704  109.774   9.5844  115.066   7.5109 -5.291901 12.17684 
1 1 1   -8  -12   39 o   38.172   12.397   19.351   12.415   0.0000   0.0000   19.351   12.415  ?   ?    38.172   12.397 0.000000 12.39703 
1 1 1   -8  -12   40 o  128.509   8.2475  203.711   24.169   0.0000   0.0000  203.711   24.169  ?   ?   128.509   8.2475 0.000000 8.247549 
1 1 1   -8  -12   41 o   30.913   14.502  -9.1750   25.980   0.0000   0.0000  -9.1750   25.980  ?   ?    30.913   14.502 0.000000 14.50171 
1 1 1   -8  -12   42 o   55.557   20.237   63.695   33.417   0.0000   0.0000   63.695   33.417  ?   ?    55.557   20.237 0.000000 20.23687 
1 1 1   -8  -12   43 o   28.731   11.980   7.5172   13.110   0.0000   0.0000   7.5172   13.110  ?   ?    28.731   11.980 0.000000 11.97996 
1 1 1   -8  -11    1 o  533.976   13.153  3277.44  161.011   0.0000   0.0000  3277.44  161.011  ?   ?   533.976   13.153 0.000000 13.15330 
1 1 1   -8  -11    2 o  736.080   17.385  6239.29  293.354   0.0000   0.0000  6239.29  293.354  ?   ?   736.080   17.385 0.000000 17.38475 
1 1 1   -8  -11    3 o  608.096   14.655  4251.55  204.301   0.0000   0.0000  4251.55  204.301  ?   ?   608.096   14.655 0.000000 14.65544 
1 1 1   -8  -11    4 o  329.823   9.1937  1249.21   69.446   0.0000   0.0000  1249.21   69.446  ?   ?   329.823   9.1937 0.000000 9.193670 
1 1 1   -8  -11    5 o  621.740   14.827  4441.79  211.331   0.0000   0.0000  4441.79  211.331  ?   ?   621.740   14.827 0.000000 14.82704 
1 1 1   -8  -11    6 o  171.633   9.8452  339.083   38.574   0.0000   0.0000  339.083   38.574  ?   ?   171.633   9.8452 0.000000 9.845180 
1 1 1   -8  -11    7 o  909.056   30.040  9556.48  625.165   0.0000   0.0000  9556.48  625.165  ?   ?   909.056   30.040 0.000000 30.04014 
1 1 1   -8  -11    8 o  1017.25   23.616 11914.23  550.720   0.0000   0.0000 11914.23  550.720  ?   ?   1017.25   23.616 0.000000 23.61592 
1 1 1   -8  -11    9 o  124.625   8.8041  179.021   24.991   0.0000   0.0000  179.021   24.991  ?   ?   124.625   8.8041 0.000000 8.804110 
1 1 1   -8  -11   10 o  713.078   16.830  5841.85  275.121  5717.95  390.597  5963.85  387.580  704.191   24.232  719.310   23.536 -15.11963 33.78051 
1 1 1   -8  -11   11 o  982.403   22.618 11112.12  509.391 11106.75  721.980 11117.44  718.805  979.404   32.200  979.924   32.041 -0.5201416 45.42522 
1 1 1   -8  -11   12 o  640.854   21.593  4733.89  316.775   0.0000   0.0000  4733.89  316.775  ?   ?   640.854   21.593 0.000000 21.59298 
1 1 1   -8  -11   13 o  604.180   20.496  4207.91  283.463   0.0000   0.0000  4207.91  283.463  ?   ?   604.180   20.496 0.000000 20.49554 
1 1 1   -8  -11   14 o  368.680   9.8597  1561.03   83.257  1511.00  119.106  1608.83  116.427  362.321   14.368  373.963   13.603 -11.64175 19.78634 
1 1 1   -8  -11   15 o  669.675   15.923  5160.06  244.443  5066.67  347.215  5251.83  344.193  661.851   22.919  674.009   22.307 -12.15808 31.98229 
1 1 1   -8  -11   16 o  425.803   15.649  2090.53  152.490  2090.53  152.490   0.0000   0.0000  425.803   15.649  ?   ?  0.000000 15.64852 
1 1 1   -8  -11   17 o  111.173   6.4326  142.281   16.324  148.880   24.469  136.989   21.913  113.452   9.4952  108.862   8.8572 4.589645 12.98494 
1 1 1   -8  -11   18 o  341.032   9.3067  1337.51   72.691  1398.68  104.260  1279.65  101.402  348.193   13.085  332.988   13.311 15.20425 18.66508 
1 1 1   -8  -11   19 o  274.266   11.404  867.746   71.547   0.0000   0.0000  867.746   71.547  ?   ?   274.266   11.404 0.000000 11.40432 
1 1 1   -8  -11   20 o  289.754   12.201  970.200   80.865  970.200   80.865   0.0000   0.0000  289.754   12.201  ?   ?  0.000000 12.20131 
1 1 1   -8  -11   21 o  576.861   20.211  3897.64  266.855  3897.64  266.855   0.0000   0.0000  576.861   20.211  ?   ?  0.000000 20.21051 
1 1 1   -8  -11   22 o  297.380   8.5431  1018.78   58.181  1073.97   83.729  967.251   80.904  304.596   12.014  288.988   12.240 15.60822 17.15105 
1 1 1   -8  -11   23 o   42.076   8.0306   21.054   7.4635   19.761   12.251   21.818   9.4117   41.033   12.159   42.649   9.8281 -1.616428 15.63411 
1 1 1   -8  -11   24 o  260.462   7.9716  782.167   47.542  787.923   68.574  776.840   65.971  260.599   11.507  258.853   11.143 1.745758 16.01823 
1 1 1   -8  -11   25 o  197.756   9.7979  453.187   44.280   0.0000   0.0000  453.187   44.280  ?   ?   197.756   9.7979 0.000000 9.797916 
1 1 1   -8  -11   26 o  409.712   15.159  1970.91  142.131   0.0000   0.0000  1970.91  142.131  ?   ?   409.712   15.159 0.000000 15.15860 
1 1 1   -8  -11   27 o  207.643   7.1761  497.603   34.108  491.070   49.181  503.655   47.343  205.481   10.475  208.252   9.9454 -2.770386 14.44442 
1 1 1   -8  -11   28 o  302.711   8.7088  1060.94   60.372  1058.02   86.532  1063.71   84.270  300.667   12.582  301.657   12.211 -0.9901428 17.53345 
1 1 1   -8  -11   29 o  142.744   6.4493  235.374   21.050  237.638   30.394  233.288   29.180  142.831   9.3338  141.583   9.0376 1.247818 12.99222 
1 1 1   -8  -11   30 o  222.963   7.4345  575.415   37.947  572.537   54.591  578.106   52.785  221.216   10.797  222.463   10.379 -1.246689 14.97685 
1 1 1   -8  -11   31 o  273.060   11.982  879.311   74.819  879.311   74.819   0.0000   0.0000  273.060   11.982  ?   ?  0.000000 11.98163 
1 1 1   -8  -11   32 o   96.789   9.1715  110.375   20.107  110.375   20.107   0.0000   0.0000   96.789   9.1715  ?   ?  0.000000 9.171471 
1 1 1   -8  -11   33 o   40.195   7.7723   19.456   6.9027   35.966   9.3470  -0.3499   10.237   55.060   7.6083   23.978   10.314 31.08217 12.81681 
1 1 1   -8  -11   34 o  117.717   8.9293  164.386   23.917   0.0000   0.0000  164.386   23.917  ?   ?   117.717   8.9293 0.000000 8.929284 
1 1 1   -8  -11   35 f  174.749   6.1229  356.392   24.491  299.835   39.881  390.634   31.031  157.038   11.150  182.190   7.4454 -25.15244 13.40769 
1 1 1   -8  -11   36 o   89.080   9.8967   96.813   19.869   0.0000   0.0000   96.813   19.869  ?   ?    89.080   9.8967 0.000000 9.896667 
1 1 1   -8  -11   37 o   67.618   16.724   63.987   25.778   0.0000   0.0000   63.987   25.778  ?   ?    67.618   16.724 0.000000 16.72393 
1 1 1   -8  -11   38 o   56.479   10.463   40.665   13.049   0.0000   0.0000   40.665   13.049  ?   ?    56.479   10.463 0.000000 10.46328 
1 1 1   -8  -11   39 o  140.383   8.1138  240.260   26.001   0.0000   0.0000  240.260   26.001  ?   ?   140.383   8.1138 0.000000 8.113850 
1 1 1   -8  -11   40 o   16.821   8.1704 -15.1568   9.9251   0.0000   0.0000 -15.1568   9.9251  ?   ?    16.821   8.1704 0.000000 8.170433 
1 1 1   -8  -11   41 o  117.844   8.2684  172.568   22.195   0.0000   0.0000  172.568   22.195  ?   ?   117.844   8.2684 0.000000 8.268393 
1 1 1   -8  -11   42 o   50.746   18.312   46.793   27.278   0.0000   0.0000   46.793   27.278  ?   ?    50.746   18.312 0.000000 18.31204 
1 1 1   -8  -11   43 o   50.603   18.623   49.288   28.411   0.0000   0.0000   49.288   28.411  ?   ?    50.603   18.623 0.000000 18.62294 
1 1 1   -8  -10    1 o  221.307   7.5176  562.562   38.084  586.516   52.889  536.766   54.884  225.778   10.245  215.892   11.127 9.885361 15.12531 
1 1 1   -8  -10    2 o  176.316   6.9349  357.159   27.976   0.0000   0.0000  357.159   27.976  ?   ?   176.316   6.9349 0.000000 6.934924 
1 1 1   -8  -10    3 o  322.763   9.1127  1196.59   67.359   0.0000   0.0000  1196.59   67.359  ?   ?   322.763   9.1127 0.000000 9.112655 
1 1 1   -8  -10    4 o  549.067   13.365  3464.41  168.221   0.0000   0.0000  3464.41  168.221  ?   ?   549.067   13.365 0.000000 13.36463 
1 1 1   -8  -10    5 o  574.013   13.949  3785.97  183.554   0.0000   0.0000  3785.97  183.554  ?   ?   574.013   13.949 0.000000 13.94900 
1 1 1   -8  -10    6 o  156.879   6.6084  282.731   23.713   0.0000   0.0000  282.731   23.713  ?   ?   156.879   6.6084 0.000000 6.608371 
1 1 1   -8  -10    7 o  755.574   25.335  6590.02  438.212   0.0000   0.0000  6590.02  438.212  ?   ?   755.574   25.335 0.000000 25.33511 
1 1 1   -8  -10    8 o  540.467   18.953  3362.16  234.460   0.0000   0.0000  3362.16  234.460  ?   ?   540.467   18.953 0.000000 18.95277 
1 1 1   -8  -10    9 o  819.838   19.117  7725.95  359.295   0.0000   0.0000  7725.95  359.295  ?   ?   819.838   19.117 0.000000 19.11717 
1 1 1   -8  -10   10 o  257.084   7.9200  758.653   46.621   0.0000   0.0000  758.653   46.621  ?   ?   257.084   7.9200 0.000000 7.919974 
1 1 1   -8  -10   11 o  247.068   7.7752  700.727   43.983   0.0000   0.0000  700.727   43.983  ?   ?   247.068   7.7752 0.000000 7.775227 
1 1 1   -8  -10   12 o  796.657   26.339  7328.10  480.362   0.0000   0.0000  7328.10  480.362  ?   ?   796.657   26.339 0.000000 26.33880 
1 1 1   -8  -10   13 o  201.156   9.8622  465.370   45.340   0.0000   0.0000  465.370   45.340  ?   ?   201.156   9.8622 0.000000 9.862174 
1 1 1   -8  -10   14 o  800.166   26.484  7406.60  485.129   0.0000   0.0000  7406.60  485.129  ?   ?   800.166   26.484 0.000000 26.48356 
1 1 1   -8  -10   15 o  742.901   24.941  6387.03  424.153  6387.03  424.153   0.0000   0.0000  742.901   24.941  ?   ?  0.000000 24.94071 
1 1 1   -8  -10   16 o  463.116   11.604  2465.53  123.095  2585.68  175.655  2349.59  172.552  473.628   16.202  451.380   16.704 22.24741 23.27088 
1 1 1   -8  -10   17 o  313.574   8.8392  1129.87   63.477  1151.41   91.290  1109.70   88.324  316.147   12.621  310.382   12.438 5.764893 17.72042 
1 1 1   -8  -10   18 o  122.120   8.6804  172.150   24.143   0.0000   0.0000  172.150   24.143  ?   ?   122.120   8.6804 0.000000 8.680427 
1 1 1   -8  -10   19 o  322.727   8.9384  1197.94   66.065  1342.40   94.949  1062.35   91.983  341.161   12.160  303.260   13.263 37.90131 17.99361 
1 1 1   -8  -10   20 o  145.172   6.4487  242.446   21.408  238.592   31.272  245.846   29.368  143.698   9.5471  145.960   8.8181 -2.261719 12.99639 
1 1 1   -8  -10   21 o  256.284   11.456  759.042   67.135  759.042   67.135   0.0000   0.0000  256.284   11.456  ?   ?  0.000000 11.45590 
1 1 1   -8  -10   22 o  140.662   9.3875  228.887   30.098  228.887   30.098   0.0000   0.0000  140.662   9.3875  ?   ?  0.000000 9.387491 
1 1 1   -8  -10   23 o  124.446   6.3769  178.428   18.132  163.386   26.740  191.230   24.669  118.620   9.9244  128.609   8.4134 -9.989052 13.01070 
1 1 1   -8  -10   24 o   61.668   6.5158   44.209   9.0723   49.786   12.838   38.646   12.822   65.137   8.8243   57.008   10.185 8.129333 13.47625 
1 1 1   -8  -10   25 o  184.075   6.8737  390.470   28.955  360.371   41.817  418.193   40.132  176.211   10.398  190.105   9.2363 -13.89409 13.90788 
1 1 1   -8  -10   26 o   88.077   8.7444   90.430   17.423   0.0000   0.0000   90.430   17.423  ?   ?    88.077   8.7444 0.000000 8.744356 
1 1 1   -8  -10   27 o  106.561   8.6847  132.048   21.032   0.0000   0.0000  132.048   21.032  ?   ?   106.561   8.6847 0.000000 8.684680 
1 1 1   -8  -10   28 o   52.277   7.0847   32.072   8.2721   40.465   11.516   23.123   11.890   58.509   8.8627   43.801   11.643 14.70771 14.63231 
1 1 1   -8  -10   29 o  295.635   8.5992  1012.44   58.217  1006.84   83.532  1017.73   81.181  293.131   12.459  294.931   12.032 -1.799927 17.32057 
1 1 1   -8  -10   30 o   93.408   9.1614  102.209   19.366  102.209   19.366   0.0000   0.0000   93.408   9.1614  ?   ?  0.000000 9.161443 
1 1 1   -8  -10   31 o   84.375   6.3967   82.655   12.281   66.472   17.473   98.454   17.264   74.743   10.485   91.759   8.2966 -17.01599 13.37077 
1 1 1   -8  -10   32 o  249.200   6.8255  719.524   38.956  788.202   65.668  682.232   48.390  258.577   11.104  241.820   8.7434 16.75647 14.13314 
1 1 1   -8  -10   33 o   62.088   16.506   49.162   23.895   0.0000   0.0000   49.162   23.895  ?   ?    62.088   16.506 0.000000 16.50550 
1 1 1   -8  -10   34 o  117.130   7.2390  160.720   19.343   0.0000   0.0000  160.720   19.343  ?   ?   117.130   7.2390 0.000000 7.238994 
1 1 1   -8  -10   35 o  119.347   7.3440  167.625   19.996   0.0000   0.0000  167.625   19.996  ?   ?   119.347   7.3440 0.000000 7.344049 
1 1 1   -8  -10   36 o   38.669   11.033   18.739   10.261   0.0000   0.0000   18.739   10.261  ?   ?    38.669   11.033 0.000000 11.03337 
1 1 1   -8  -10   37 o   56.829   11.496   41.205   14.461   0.0000   0.0000   41.205   14.461  ?   ?    56.829   11.496 0.000000 11.49561 
1 1 1   -8  -10   38 o   64.800   9.1982   51.984   13.280   0.0000   0.0000   51.984   13.280  ?   ?    64.800   9.1982 0.000000 9.198190 
1 1 1   -8  -10   39 o   84.505   8.5129   87.781   16.267   0.0000   0.0000   87.781   16.267  ?   ?    84.505   8.5129 0.000000 8.512898 
1 1 1   -8  -10   40 o   70.533   9.7753   63.197   15.382   0.0000   0.0000   63.197   15.382  ?   ?    70.533   9.7753 0.000000 9.775267 
1 1 1   -8  -10   41 o   69.026   9.7912   61.246   15.059   0.0000   0.0000   61.246   15.059  ?   ?    69.026   9.7912 0.000000 9.791203 
1 1 1   -8  -10   42 o   50.550   11.184   35.038   12.616   0.0000   0.0000   35.038   12.616  ?   ?    50.550   11.184 0.000000 11.18352 
1 1 1   -8  -10   43 o   27.253   12.885 -10.9696   21.238   0.0000   0.0000 -10.9696   21.238  ?   ?    27.253   12.885 0.000000 12.88485 
1 1 1   -8   -9    1 o  235.430   7.7287  636.615   41.656  649.272   57.990  623.120   59.878  237.545   10.676  232.651   11.260 4.894073 15.51700 
1 1 1   -8   -9    2 o  253.808   8.0179  739.907   46.593  784.498   64.873  692.398   66.962  261.133   10.861  245.197   11.949 15.93558 16.14698 
1 1 1   -8   -9    3 f  356.014   13.969  1459.61  113.789   0.0000   0.0000  1459.61  113.789  ?   ?   356.014   13.969 0.000000 13.96938 
1 1 1   -8   -9    4 o  625.779   15.068  4504.37  216.167   0.0000   0.0000  4504.37  216.167  ?   ?   625.779   15.068 0.000000 15.06846 
1 1 1   -8   -9    5 o  1018.41   23.707 11981.16  553.484   0.0000   0.0000 11981.16  553.484  ?   ?   1018.41   23.707 0.000000 23.70734 
1 1 1   -8   -9    6 o  451.580   11.467  2342.59  118.617   0.0000   0.0000  2342.59  118.617  ?   ?   451.580   11.467 0.000000 11.46739 
1 1 1   -8   -9    7 o  863.591   20.179  8583.53  399.495   0.0000   0.0000  8583.53  399.495  ?   ?   863.591   20.179 0.000000 20.17921 
1 1 1   -8   -9    8 o  358.337   13.978  1476.54  114.608   0.0000   0.0000  1476.54  114.608  ?   ?   358.337   13.978 0.000000 13.97838 
1 1 1   -8   -9    9 o  580.505   20.120  3879.47  267.349   0.0000   0.0000  3879.47  267.349  ?   ?   580.505   20.120 0.000000 20.12016 
1 1 1   -8   -9   10 o  124.052   6.2969  176.898   17.849   0.0000   0.0000  176.898   17.849  ?   ?   124.052   6.2969 0.000000 6.296946 
1 1 1   -8   -9   11 o  1143.81   26.499 15079.65  694.849   0.0000   0.0000 15079.65  694.849  ?   ?   1143.81   26.499 0.000000 26.49937 
1 1 1   -8   -9   12 o  446.225   11.465  2286.39  117.180   0.0000   0.0000  2286.39  117.180  ?   ?   446.225   11.465 0.000000 11.46464 
1 1 1   -8   -9   13 o  253.564   7.8030  738.079   45.303   0.0000   0.0000  738.079   45.303  ?   ?   253.564   7.8030 0.000000 7.803016 
1 1 1   -8   -9   15 o  672.200   22.567  5218.67  347.268   0.0000   0.0000  5218.67  347.268  ?   ?   672.200   22.567 0.000000 22.56749 
1 1 1   -8   -9   16 o  693.522   23.250  5565.52  369.117   0.0000   0.0000  5565.52  369.117  ?   ?   693.522   23.250 0.000000 23.24979 
1 1 1   -8   -9   17 o   62.134   9.7363   45.398   13.413   0.0000   0.0000   45.398   13.413  ?   ?    62.134   9.7363 0.000000 9.736285 
1 1 1   -8   -9   18 o  148.625   6.5410  253.957   22.231  275.911   32.880  235.469   30.174  154.701   9.3144  142.875   9.2624 11.82599 13.13583 
1 1 1   -8   -9   19 o  738.374   17.393  6308.49  294.407  6486.37  418.010  6133.39  414.717  744.887   24.513  724.017   25.024 20.87067 35.02954 
1 1 1   -8   -9   20 o  382.436   10.113  1684.11   88.581  1681.24  126.755  1686.86  123.842  381.185   14.532  381.910   14.170 -0.7249451 20.29679 
1 1 1   -8   -9   21 o  170.610   6.6909  334.821   26.118  362.842   38.415  310.734   35.617  177.311   9.4853  164.043   9.5118 13.26740 13.43301 
1 1 1   -8   -9   22 o   79.651   10.001   74.231   17.861   74.231   17.861   0.0000   0.0000   79.651   10.001  ?   ?  0.000000 10.00148 
1 1 1   -8   -9   23 o  213.077   10.539  525.112   51.318  525.112   51.318   0.0000   0.0000  213.077   10.539  ?   ?  0.000000 10.53856 
1 1 1   -8   -9   24 o  271.821   8.1745  851.609   50.880  804.490   73.159  895.751   70.810  263.302   12.153  278.134   11.128 -14.83215 16.47822 
1 1 1   -8   -9   25 o  115.294   6.2144  153.277   16.364  149.416   23.692  156.798   22.630  113.425   9.1903  116.311   8.5469 -2.885872 12.55034 
1 1 1   -8   -9   26 o   39.628   7.6918   18.710   6.7355   25.024   9.3741   11.970   9.6844   45.737   9.2586   32.998   10.962 12.73909 14.34860 
1 1 1   -8   -9   27 o   67.399   9.2550   53.480   13.923   0.0000   0.0000   53.480   13.923  ?   ?    67.399   9.2550 0.000000 9.255041 
1 1 1   -8   -9   28 o  329.765   9.3984  1259.74   70.977   0.0000   0.0000  1259.74   70.977  ?   ?   329.765   9.3984 0.000000 9.398405 
1 1 1   -8   -9   29 o   41.285   7.8283   20.328   7.1379   11.403   10.753   27.359   9.5442   33.061   11.540   47.846   9.0325 -14.78531 14.65424 
1 1 1   -8   -9   30 o  141.178   7.0985  230.696   22.900   0.0000   0.0000  230.696   22.900  ?   ?   141.178   7.0985 0.000000 7.098475 
1 1 1   -8   -9   31 f  163.177   7.3516  308.584   27.430   0.0000   0.0000  308.584   27.430  ?   ?   163.177   7.3516 0.000000 7.351578 
1 1 1   -8   -9   32 o  189.135   7.6720  415.658   33.196   0.0000   0.0000  415.658   33.196  ?   ?   189.135   7.6720 0.000000 7.672050 
1 1 1   -8   -9   33 o  137.887   7.3455  221.588   23.135   0.0000   0.0000  221.588   23.135  ?   ?   137.887   7.3455 0.000000 7.345499 
1 1 1   -8   -9   34 o  105.463   12.906  136.186   30.553   0.0000   0.0000  136.186   30.553  ?   ?   105.463   12.906 0.000000 12.90601 
1 1 1   -8   -9   35 o   38.449   10.002   18.279   8.8991   0.0000   0.0000   18.279   8.8991  ?   ?    38.449   10.002 0.000000 10.00249 
1 1 1   -8   -9   37 o  122.589   7.5267  178.667   21.050   0.0000   0.0000  178.667   21.050  ?   ?   122.589   7.5267 0.000000 7.526703 
1 1 1   -8   -9   38 o   49.293   12.371   31.999   13.956   0.0000   0.0000   31.999   13.956  ?   ?    49.293   12.371 0.000000 12.37109 
1 1 1   -8   -9   39 o   44.950   11.436   26.633   11.811   0.0000   0.0000   26.633   11.811  ?   ?    44.950   11.436 0.000000 11.43580 
1 1 1   -8   -9   40 o   46.275   11.441   28.538   12.067   0.0000   0.0000   28.538   12.067  ?   ?    46.275   11.441 0.000000 11.44097 
1 1 1   -8   -9   41 o   32.231   11.713   12.605   11.186   0.0000   0.0000   12.605   11.186  ?   ?    32.231   11.713 0.000000 11.71334 
1 1 1   -8   -9   42 f   42.625   11.896   25.447   12.065   0.0000   0.0000   25.447   12.065  ?   ?    42.625   11.896 0.000000 11.89618 
1 1 1   -8   -9   43 o   53.854   11.304   40.036   13.510   0.0000   0.0000   40.036   13.510  ?   ?    53.854   11.304 0.000000 11.30406 
1 1 1   -8   -8    1 o  297.546   12.271  1018.82   83.523  1018.82   83.523   0.0000   0.0000  297.546   12.271  ?   ?  0.000000 12.27111 
1 1 1   -8   -8    2 o  363.046   9.8741  1514.19   82.102  1503.05  115.093  1525.72  117.155  361.303   13.922  364.005   14.066 -2.701935 19.79058 
1 1 1   -8   -8    3 o  405.251   10.676  1887.26   99.091  1928.74  138.952  1844.33  141.350  409.199   14.837  400.051   15.442 9.148560 21.41474 
1 1 1   -8   -8    4 o   66.399   6.2536   51.013   9.4069   44.895   12.858   58.058   13.798   61.848   9.3614   70.595   8.7105 -8.746460 12.78708 
1 1 1   -8   -8    5 o  695.720   16.426  5570.11  261.972   0.0000   0.0000  5570.11  261.972  ?   ?   695.720   16.426 0.000000 16.42560 
1 1 1   -8   -8    6 o  503.104   12.558  2907.19  144.841   0.0000   0.0000  2907.19  144.841  ?   ?   503.104   12.558 0.000000 12.55838 
1 1 1   -8   -8    7 o  1242.54   28.623 17854.39  815.304   0.0000   0.0000 17854.39  815.304  ?   ?   1242.54   28.623 0.000000 28.62259 
1 1 1   -8   -8    8 o  609.957   14.634  4272.80  204.625   0.0000   0.0000  4272.80  204.625  ?   ?   609.957   14.634 0.000000 14.63394 
1 1 1   -8   -8    9 f  1094.96   35.868 13897.02  899.119   0.0000   0.0000 13897.02  899.119  ?   ?   1094.96   35.868 0.000000 35.86780 
1 1 1   -8   -8   10 o  544.360   19.093  3409.98  237.894   0.0000   0.0000  3409.98  237.894  ?   ?   544.360   19.093 0.000000 19.09288 
1 1 1   -8   -8   11 o  285.599   8.4257  936.255   55.104   0.0000   0.0000  936.255   55.104  ?   ?   285.599   8.4257 0.000000 8.425668 
1 1 1   -8   -8   12 o  865.339   20.384  8612.20  404.375   0.0000   0.0000  8612.20  404.375  ?   ?   865.339   20.384 0.000000 20.38446 
1 1 1   -8   -8   13 o  389.396   10.463  1740.97   93.311   0.0000   0.0000  1740.97   93.311  ?   ?   389.396   10.463 0.000000 10.46251 
1 1 1   -8   -8   14 o  622.856   21.062  4471.89  300.307   0.0000   0.0000  4471.89  300.307  ?   ?   622.856   21.062 0.000000 21.06222 
1 1 1   -8   -8   15 o  399.341   14.618  1835.05  133.595   0.0000   0.0000  1835.05  133.595  ?   ?   399.341   14.618 0.000000 14.61775 
1 1 1   -8   -8   16 o  1003.24   32.986 11730.91  757.601   0.0000   0.0000 11730.91  757.601  ?   ?   1003.24   32.986 0.000000 32.98574 
1 1 1   -8   -8   17 o  455.769   11.881  2388.80  124.034   0.0000   0.0000  2388.80  124.034  ?   ?   455.769   11.881 0.000000 11.88139 
1 1 1   -8   -8   18 o  827.728   19.486  7923.83  369.761   0.0000   0.0000  7923.83  369.761  ?   ?   827.728   19.486 0.000000 19.48650 
1 1 1   -8   -8   19 o  138.673   6.7609  221.241   21.428   0.0000   0.0000  221.241   21.428  ?   ?   138.673   6.7609 0.000000 6.760889 
1 1 1   -8   -8   20 o  131.008   6.6171  197.538   19.809   0.0000   0.0000  197.538   19.809  ?   ?   131.008   6.6171 0.000000 6.617107 
1 1 1   -8   -8   21 o  243.765   7.8912  683.625   44.039   0.0000   0.0000  683.625   44.039  ?   ?   243.765   7.8912 0.000000 7.891165 
1 1 1   -8   -8   22 o  251.072   8.0012  725.592   45.994   0.0000   0.0000  725.592   45.994  ?   ?   251.072   8.0012 0.000000 8.001240 
1 1 1   -8   -8   23 o  140.764   10.729  229.915   34.362   0.0000   0.0000  229.915   34.362  ?   ?   140.764   10.729 0.000000 10.72921 
1 1 1   -8   -8   24 o  291.257   13.048  985.267   86.902   0.0000   0.0000  985.267   86.902  ?   ?   291.257   13.048 0.000000 13.04843 
1 1 1   -8   -8   25 o   94.212   6.9559  102.668   14.917   0.0000   0.0000  102.668   14.917  ?   ?    94.212   6.9559 0.000000 6.955899 
1 1 1   -8   -8   26 o  259.491   8.1746  777.117   48.567   0.0000   0.0000  777.117   48.567  ?   ?   259.491   8.1746 0.000000 8.174591 
1 1 1   -8   -8   27 o  113.609   6.8261  149.151   17.696   0.0000   0.0000  149.151   17.696  ?   ?   113.609   6.8261 0.000000 6.826149 
1 1 1   -8   -8   28 o  150.306   9.1193  262.204   31.274   0.0000   0.0000  262.204   31.274  ?   ?   150.306   9.1193 0.000000 9.119329 
1 1 1   -8   -8   29 o  254.082   8.2467  746.858   47.971   0.0000   0.0000  746.858   47.971  ?   ?   254.082   8.2467 0.000000 8.246667 
1 1 1   -8   -8   30 o  100.586   7.1654  117.381   16.414   0.0000   0.0000  117.381   16.414  ?   ?   100.586   7.1654 0.000000 7.165374 
1 1 1   -8   -8   31 o   67.954   8.0311   54.196   12.269   0.0000   0.0000   54.196   12.269  ?   ?    67.954   8.0311 0.000000 8.031062 
1 1 1   -8   -8   32 o  136.353   7.0868  215.775   22.076   0.0000   0.0000  215.775   22.076  ?   ?   136.353   7.0868 0.000000 7.086754 
1 1 1   -8   -8   33 o   56.304   9.0328   37.941   11.265   0.0000   0.0000   37.941   11.265  ?   ?    56.304   9.0328 0.000000 9.032804 
1 1 1   -8   -8   34 o  120.236   7.1198  168.937   19.537   0.0000   0.0000  168.937   19.537  ?   ?   120.236   7.1198 0.000000 7.119759 
1 1 1   -8   -8   36 o  108.187   7.1514  137.999   17.637   0.0000   0.0000  137.999   17.637  ?   ?   108.187   7.1514 0.000000 7.151424 
1 1 1   -8   -8   37 o  115.526   7.2731  158.175   19.164   0.0000   0.0000  158.175   19.164  ?   ?   115.526   7.2731 0.000000 7.273129 
1 1 1   -8   -8   38 o   44.125   10.741   24.959   10.761   0.0000   0.0000   24.959   10.761  ?   ?    44.125   10.741 0.000000 10.74086 
1 1 1   -8   -8   39 o   77.028   11.508   76.422   19.699   0.0000   0.0000   76.422   19.699  ?   ?    77.028   11.508 0.000000 11.50816 
1 1 1   -8   -8   40 o   83.970   8.1856   86.430   15.557   0.0000   0.0000   86.430   15.557  ?   ?    83.970   8.1856 0.000000 8.185624 
1 1 1   -8   -8   41 o   31.124   11.433   11.334   10.700   0.0000   0.0000   11.334   10.700  ?   ?    31.124   11.433 0.000000 11.43276 
1 1 1   -8   -8   42 o   53.796   11.169   39.151   13.323   0.0000   0.0000   39.151   13.323  ?   ?    53.796   11.169 0.000000 11.16865 
1 1 1   -8   -8   43 o   42.902   12.655   26.580   13.297   0.0000   0.0000   26.580   13.297  ?   ?    42.902   12.655 0.000000 12.65541 
1 1 1   -8   -7    1 o  612.922   21.029  4336.69  295.034  4336.69  295.034   0.0000   0.0000  612.922   21.029  ?   ?  0.000000 21.02864 
1 1 1   -8   -7    2 o   72.473   8.8025   61.157   14.325   61.157   14.325   0.0000   0.0000   72.473   8.8025  ?   ?  0.000000 8.802534 
1 1 1   -8   -7    3 o  230.711   7.6490  611.335   40.399  581.798   56.344  642.585   57.955  224.817   10.966  236.317   10.726 -11.49983 15.33914 
1 1 1   -8   -7    4 f  288.861   8.5811  958.390   56.761  961.939   79.191  954.640   81.399  289.115   11.974  287.977   12.359 1.138519 17.20808 
1 1 1   -8   -7    5 o  258.505   8.0599  767.475   47.705  736.777   66.424  800.177   68.558  253.016   11.482  263.709   11.367 -10.69307 16.15691 
1 1 1   -8   -7    6 o  307.902   8.8932  1088.74   62.707   0.0000   0.0000  1088.74   62.707  ?   ?   307.902   8.8932 0.000000 8.893221 
1 1 1   -8   -7    7 o  793.528   18.701  7246.69  340.203   0.0000   0.0000  7246.69  340.203  ?   ?   793.528   18.701 0.000000 18.70148 
1 1 1   -8   -7    8 o  207.739   7.2867  495.517   34.648   0.0000   0.0000  495.517   34.648  ?   ?   207.739   7.2867 0.000000 7.286719 
1 1 1   -8   -7    9 o  1019.81   23.557 11974.82  550.741   0.0000   0.0000 11974.82  550.741  ?   ?   1019.81   23.557 0.000000 23.55739 
1 1 1   -8   -7   10 o  963.314   31.730 10727.50  699.753   0.0000   0.0000 10727.50  699.753  ?   ?   963.314   31.730 0.000000 31.73005 
1 1 1   -8   -7   11 o  1149.42   37.585 15317.23  989.016   0.0000   0.0000 15317.23  989.016  ?   ?   1149.42   37.585 0.000000 37.58471 
1 1 1   -8   -7   12 o  353.359   9.6909  1433.33   78.428   0.0000   0.0000  1433.33   78.428  ?   ?   353.359   9.6909 0.000000 9.690907 
1 1 1   -8   -7   14 o  237.678   7.5979  648.534   41.345   0.0000   0.0000  648.534   41.345  ?   ?   237.678   7.5979 0.000000 7.597927 
1 1 1   -8   -7   15 o  817.903   19.287  7700.30  361.632   0.0000   0.0000  7700.30  361.632  ?   ?   817.903   19.287 0.000000 19.28707 
1 1 1   -8   -7   16 o  727.660   24.281  6124.83  404.466   0.0000   0.0000  6124.83  404.466  ?   ?   727.660   24.281 0.000000 24.28077 
1 1 1   -8   -7   17 o  430.685   15.492  2137.68  152.708   0.0000   0.0000  2137.68  152.708  ?   ?   430.685   15.492 0.000000 15.49215 
1 1 1   -8   -7   18 f  289.190   8.5627  961.004   56.704   0.0000   0.0000  961.004   56.704  ?   ?   289.190   8.5627 0.000000 8.562710 
1 1 1   -8   -7   19 o  112.339   6.6419  145.338   17.029   0.0000   0.0000  145.338   17.029  ?   ?   112.339   6.6419 0.000000 6.641881 
1 1 1   -8   -7   20 o  327.102   9.3622  1231.11   70.132   0.0000   0.0000  1231.11   70.132  ?   ?   327.102   9.3622 0.000000 9.362239 
1 1 1   -8   -7   21 o  398.213   10.485  1827.05   95.634   0.0000   0.0000  1827.05   95.634  ?   ?   398.213   10.485 0.000000 10.48517 
1 1 1   -8   -7   22 o  160.406   6.8014  296.107   24.954   0.0000   0.0000  296.107   24.954  ?   ?   160.406   6.8014 0.000000 6.801426 
1 1 1   -8   -7   23 o  460.061   11.844  2446.40  124.807   0.0000   0.0000  2446.40  124.807  ?   ?   460.061   11.844 0.000000 11.84362 
1 1 1   -8   -7   24 o  193.945   11.260  436.069   49.847   0.0000   0.0000  436.069   49.847  ?   ?   193.945   11.260 0.000000 11.25993 
1 1 1   -8   -7   25 o  375.375   15.161  1645.29  130.194   0.0000   0.0000  1645.29  130.194  ?   ?   375.375   15.161 0.000000 15.16079 
1 1 1   -8   -7   26 o  206.328   7.6138  491.027   35.951   0.0000   0.0000  491.027   35.951  ?   ?   206.328   7.6138 0.000000 7.613822 
1 1 1   -8   -7   27 o  224.672   7.8663  582.692   40.453   0.0000   0.0000  582.692   40.453  ?   ?   224.672   7.8663 0.000000 7.866321 
1 1 1   -8   -7   28 o  110.097   6.8252  140.140   17.142   0.0000   0.0000  140.140   17.142  ?   ?   110.097   6.8252 0.000000 6.825202 
1 1 1   -8   -7   29 o  156.510   9.1264  284.451   32.603   0.0000   0.0000  284.451   32.603  ?   ?   156.510   9.1264 0.000000 9.126370 
1 1 1   -8   -7   30 o  189.604   7.5427  415.882   32.720   0.0000   0.0000  415.882   32.720  ?   ?   189.604   7.5427 0.000000 7.542724 
1 1 1   -8   -7   31 o  217.105   7.8401  546.083   38.956   0.0000   0.0000  546.083   38.956  ?   ?   217.105   7.8401 0.000000 7.840131 
1 1 1   -8   -7   32 o   74.591   7.5504   65.097   12.733   0.0000   0.0000   65.097   12.733  ?   ?    74.591   7.5504 0.000000 7.550447 
1 1 1   -8   -7   33 o  108.683   7.2552  137.680   17.973   0.0000   0.0000  137.680   17.973  ?   ?   108.683   7.2552 0.000000 7.255160 
1 1 1   -8   -7   34 o   92.490   13.270  105.048   27.331   0.0000   0.0000  105.048   27.331  ?   ?    92.490   13.270 0.000000 13.27004 
1 1 1   -8   -7   35 o  125.836   7.1985  185.606   20.679   0.0000   0.0000  185.606   20.679  ?   ?   125.836   7.1985 0.000000 7.198469 
1 1 1   -8   -7   36 o   18.980   9.3157 -26.4764   13.913   0.0000   0.0000 -26.4764   13.913  ?   ?    18.980   9.3157 0.000000 9.315738 
1 1 1   -8   -7   37 o   77.387   7.7430   71.549   13.552   0.0000   0.0000   71.549   13.552  ?   ?    77.387   7.7430 0.000000 7.742966 
1 1 1   -8   -7   38 o   37.958   9.1200   18.075   7.8366   0.0000   0.0000   18.075   7.8366  ?   ?    37.958   9.1200 0.000000 9.120031 
1 1 1   -8   -7   39 f  138.018   7.8991  229.717   24.888   0.0000   0.0000  229.717   24.888  ?   ?   138.018   7.8991 0.000000 7.899056 
1 1 1   -8   -7   40 o   27.875   11.435   5.4225   11.680   0.0000   0.0000   5.4225   11.680  ?   ?    27.875   11.435 0.000000 11.43489 
1 1 1   -8   -7   41 o   89.091   10.123  101.147   20.309   0.0000   0.0000  101.147   20.309  ?   ?    89.091   10.123 0.000000 10.12327 
1 1 1   -8   -7   42 o   63.315   10.666   52.967   14.932   0.0000   0.0000   52.967   14.932  ?   ?    63.315   10.666 0.000000 10.66637 
1 1 1   -8   -7   43 o   21.119   9.5228  -2.5474   9.7489   0.0000   0.0000  -2.5474   9.7489  ?   ?    21.119   9.5228 0.000000 9.522811 
1 1 1   -8   -6    1 o  381.232   14.480  1672.54  126.322  1672.54  126.322   0.0000   0.0000  381.232   14.480  ?   ?  0.000000 14.48039 
1 1 1   -8   -6    2 o  603.412   20.754  4202.90  286.657  4202.90  286.657   0.0000   0.0000  603.412   20.754  ?   ?  0.000000 20.75375 
1 1 1   -8   -6    3 o  271.682   11.714  849.350   72.784  849.350   72.784   0.0000   0.0000  271.682   11.714  ?   ?  0.000000 11.71380 
1 1 1   -8   -6    4 o  353.313   9.7258  1434.07   78.699  1478.69  110.442  1388.04  112.173  358.405   13.466  347.154   14.125 11.25040 19.51491 
1 1 1   -8   -6    5 o  287.640   8.5716  950.266   56.458  966.303   78.823  933.371   80.906  289.791   11.890  284.751   12.424 5.040314 17.19685 
1 1 1   -8   -6    6 o  470.223   11.917  2541.10  128.362  2509.42  180.232  2573.72  182.860  466.661   16.875  472.606   16.905 -5.944489 23.88630 
1 1 1   -8   -6    7 o  918.064   21.391  9714.06  450.195   0.0000   0.0000  9714.06  450.195  ?   ?   918.064   21.391 0.000000 21.39085 
1 1 1   -8   -6    8 o  888.445   20.604  9085.57  419.649   0.0000   0.0000  9085.57  419.649  ?   ?   888.445   20.604 0.000000 20.60421 
1 1 1   -8   -6    9 o  259.989   8.1365  775.962   48.434   0.0000   0.0000  775.962   48.434  ?   ?   259.989   8.1365 0.000000 8.136452 
1 1 1   -8   -6   10 f  394.053   10.433  1782.51   94.165   0.0000   0.0000  1782.51   94.165  ?   ?   394.053   10.433 0.000000 10.43324 
1 1 1   -8   -6   11 o  1019.76   33.504 12029.10  782.177   0.0000   0.0000 12029.10  782.177  ?   ?   1019.76   33.504 0.000000 33.50417 
1 1 1   -8   -6   13 o  487.385   12.293  2727.94  137.236   0.0000   0.0000  2727.94  137.236  ?   ?   487.385   12.293 0.000000 12.29261 
1 1 1   -8   -6   14 o  451.937   11.641  2345.62  120.508   0.0000   0.0000  2345.62  120.508  ?   ?   451.937   11.641 0.000000 11.64130 
1 1 1   -8   -6   15 o  523.496   12.991  3146.99  155.906   0.0000   0.0000  3146.99  155.906  ?   ?   523.496   12.991 0.000000 12.99125 
1 1 1   -8   -6   16 o  178.074   7.2440  364.321   29.510   0.0000   0.0000  364.321   29.510  ?   ?   178.074   7.2440 0.000000 7.243977 
1 1 1   -8   -6   17 o  998.385   32.902 11641.15  752.010   0.0000   0.0000 11641.15  752.010  ?   ?   998.385   32.902 0.000000 32.90182 
1 1 1   -8   -6   18 o  510.099   17.782  3006.22  207.618   0.0000   0.0000  3006.22  207.618  ?   ?   510.099   17.782 0.000000 17.78185 
1 1 1   -8   -6   19 o  270.795   8.3544  842.903   51.801   0.0000   0.0000  842.903   51.801  ?   ?   270.795   8.3544 0.000000 8.354379 
1 1 1   -8   -6   20 f  442.629   11.446  2256.92  116.042   0.0000   0.0000  2256.92  116.042  ?   ?   442.629   11.446 0.000000 11.44566 
1 1 1   -8   -6   21 o  775.147   18.457  6980.09  327.980   0.0000   0.0000  6980.09  327.980  ?   ?   775.147   18.457 0.000000 18.45711 
1 1 1   -8   -6   22 o  490.463   12.351  2778.63  138.759   0.0000   0.0000  2778.63  138.759  ?   ?   490.463   12.351 0.000000 12.35101 
1 1 1   -8   -6   23 o  190.394   7.2222  417.258   31.465   0.0000   0.0000  417.258   31.465  ?   ?   190.394   7.2222 0.000000 7.222166 
1 1 1   -8   -6   24 o  234.814   7.7866  635.061   41.857   0.0000   0.0000  635.061   41.857  ?   ?   234.814   7.7866 0.000000 7.786618 
1 1 1   -8   -6   25 o  281.064   12.990  918.393   83.474   0.0000   0.0000  918.393   83.474  ?   ?   281.064   12.990 0.000000 12.99041 
1 1 1   -8   -6   26 o  191.622   11.563  427.022   50.557   0.0000   0.0000  427.022   50.557  ?   ?   191.622   11.563 0.000000 11.56283 
1 1 1   -8   -6   27 o  261.989   8.3158  792.560   49.881   0.0000   0.0000  792.560   49.881  ?   ?   261.989   8.3158 0.000000 8.315775 
1 1 1   -8   -6   28 o  195.718   7.5193  442.223   33.674   0.0000   0.0000  442.223   33.674  ?   ?   195.718   7.5193 0.000000 7.519291 
1 1 1   -8   -6   29 o  120.800   7.0301  168.765   19.384   0.0000   0.0000  168.765   19.384  ?   ?   120.800   7.0301 0.000000 7.030116 
1 1 1   -8   -6   30 o  165.345   9.2779  317.879   35.026   0.0000   0.0000  317.879   35.026  ?   ?   165.345   9.2779 0.000000 9.277886 
1 1 1   -8   -6   31 o   93.770   7.2385  102.162   15.440   0.0000   0.0000  102.162   15.440  ?   ?    93.770   7.2385 0.000000 7.238510 
1 1 1   -8   -6   32 o  119.948   7.1191  167.015   19.488   0.0000   0.0000  167.015   19.488  ?   ?   119.948   7.1191 0.000000 7.119086 
1 1 1   -8   -6   33 o  178.136   7.5239  369.117   30.656   0.0000   0.0000  369.117   30.656  ?   ?   178.136   7.5239 0.000000 7.523881 
1 1 1   -8   -6   34 f   66.607   9.7044   53.261   14.382   0.0000   0.0000   53.261   14.382  ?   ?    66.607   9.7044 0.000000 9.704358 
1 1 1   -8   -6   35 o  167.215   7.5092  327.708   28.711   0.0000   0.0000  327.708   28.711  ?   ?   167.215   7.5092 0.000000 7.509152 
1 1 1   -8   -6   36 o   62.986   7.8323   47.376   11.066   0.0000   0.0000   47.376   11.066  ?   ?    62.986   7.8323 0.000000 7.832284 
1 1 1   -8   -6   37 o  110.060   13.856  154.732   34.187   0.0000   0.0000  154.732   34.187  ?   ?   110.060   13.856 0.000000 13.85628 
1 1 1   -8   -6   38 o   63.809   16.537   56.809   24.386   0.0000   0.0000   56.809   24.386  ?   ?    63.809   16.537 0.000000 16.53716 
1 1 1   -8   -6   39 o   35.535   10.439   16.070   9.0625   0.0000   0.0000   16.070   9.0625  ?   ?    35.535   10.439 0.000000 10.43865 
1 1 1   -8   -6   40 o   48.207   11.210   30.488   12.153   0.0000   0.0000   30.488   12.153  ?   ?    48.207   11.210 0.000000 11.20981 
1 1 1   -8   -6   41 o   81.077   10.344   84.038   18.788   0.0000   0.0000   84.038   18.788  ?   ?    81.077   10.344 0.000000 10.34353 
1 1 1   -8   -6   42 o   28.903   11.995   6.3869   13.053   0.0000   0.0000   6.3869   13.053  ?   ?    28.903   11.995 0.000000 11.99469 
1 1 1   -8   -6   43 o   81.396   9.0191   84.402   16.547   0.0000   0.0000   84.402   16.547  ?   ?    81.396   9.0191 0.000000 9.019135 
1 1 1   -8   -5    1 o  523.931   13.017  3152.46  156.340  3270.09  220.773  3034.13  221.423  532.838   18.100  513.123   18.856 19.71393 26.13720 
1 1 1   -8   -5    2 o  265.469   11.615  810.703   70.515  810.703   70.515   0.0000   0.0000  265.469   11.615  ?   ?  0.000000 11.61502 
1 1 1   -8   -5    3 o  371.758   14.231  1591.08  121.055  1591.08  121.055   0.0000   0.0000  371.758   14.231  ?   ?  0.000000 14.23071 
1 1 1   -8   -5    4 o  394.680   10.505  1789.78   94.961  1804.50  133.674  1774.78  134.924  395.841   14.757  392.530   15.022 3.311401 21.05732 
1 1 1   -8   -5    5 o  381.787   10.257  1674.66   89.691  1716.07  125.992  1632.12  127.710  386.065   14.260  376.420   14.829 9.644745 20.57297 
1 1 1   -8   -5    6 o   71.996   6.2605   59.896   10.230   63.314   14.070   56.061   14.901   73.801   8.4696   69.226   9.6516 4.575378 12.84088 
1 1 1   -8   -5    7 f  847.891   19.788  8280.39  384.626  8221.01  542.481  8340.41  545.417  842.317   28.133  848.435   28.081 -6.117920 39.74937 
1 1 1   -8   -5    8 o  462.114   11.529  2451.05  122.140   0.0000   0.0000  2451.05  122.140  ?   ?   462.114   11.529 0.000000 11.52948 
1 1 1   -8   -5    9 o  464.747   11.724  2480.15  124.807   0.0000   0.0000  2480.15  124.807  ?   ?   464.747   11.724 0.000000 11.72387 
1 1 1   -8   -5   10 o  476.362   12.012  2605.43  131.074   0.0000   0.0000  2605.43  131.074  ?   ?   476.362   12.012 0.000000 12.01234 
1 1 1   -8   -5   12 o  214.301   10.900  528.225   53.373   0.0000   0.0000  528.225   53.373  ?   ?   214.301   10.900 0.000000 10.89997 
1 1 1   -8   -5   13 o  536.541   18.971  3313.39  232.978   0.0000   0.0000  3313.39  232.978  ?   ?   536.541   18.971 0.000000 18.97130 
1 1 1   -8   -5   14 o  525.553   13.186  3172.89  158.745   0.0000   0.0000  3172.89  158.745  ?   ?   525.553   13.186 0.000000 13.18643 
1 1 1   -8   -5   15 o  676.717   16.483  5264.13  255.704   0.0000   0.0000  5264.13  255.704  ?   ?   676.717   16.483 0.000000 16.48281 
1 1 1   -8   -5   16 o  208.314   7.1330  498.300   34.013   0.0000   0.0000  498.300   34.013  ?   ?   208.314   7.1330 0.000000 7.133030 
1 1 1   -8   -5   17 o  501.306   12.708  2889.78  145.922   0.0000   0.0000  2889.78  145.922  ?   ?   501.306   12.708 0.000000 12.70777 
1 1 1   -8   -5   18 o  183.713   9.3938  388.566   39.431   0.0000   0.0000  388.566   39.431  ?   ?   183.713   9.3938 0.000000 9.393770 
1 1 1   -8   -5   19 o  494.841   17.349  2832.16  196.502   0.0000   0.0000  2832.16  196.502  ?   ?   494.841   17.349 0.000000 17.34905 
1 1 1   -8   -5   20 o  758.356   17.537  6657.14  304.875   0.0000   0.0000  6657.14  304.875  ?   ?   758.356   17.537 0.000000 17.53673 
1 1 1   -8   -5   21 o  543.007   13.443  3403.24  167.340   0.0000   0.0000  3403.24  167.340  ?   ?   543.007   13.443 0.000000 13.44299 
1 1 1   -8   -5   22 o  388.713   10.527  1741.89   93.716   0.0000   0.0000  1741.89   93.716  ?   ?   388.713   10.527 0.000000 10.52659 
1 1 1   -8   -5   23 o  189.724   7.1888  414.282   31.210   0.0000   0.0000  414.282   31.210  ?   ?   189.724   7.1888 0.000000 7.188797 
1 1 1   -8   -5   24 o  179.244   7.1106  369.961   29.160   0.0000   0.0000  369.961   29.160  ?   ?   179.244   7.1106 0.000000 7.110619 
1 1 1   -8   -5   25 o  155.499   6.9127  278.632   24.580   0.0000   0.0000  278.632   24.580  ?   ?   155.499   6.9127 0.000000 6.912714 
1 1 1   -8   -5   26 o  129.795   11.047  196.364   32.557   0.0000   0.0000  196.364   32.557  ?   ?   129.795   11.047 0.000000 11.04676 
1 1 1   -8   -5   27 o  122.891   11.510  176.642   32.049   0.0000   0.0000  176.642   32.049  ?   ?   122.891   11.510 0.000000 11.50997 
1 1 1   -8   -5   28 o  185.303   7.3124  396.267   31.002   0.0000   0.0000  396.267   31.002  ?   ?   185.303   7.3124 0.000000 7.312365 
1 1 1   -8   -5   29 o  107.201   7.0671  133.020   17.271   0.0000   0.0000  133.020   17.271  ?   ?   107.201   7.0671 0.000000 7.067125 
1 1 1   -8   -5   30 o  123.579   7.0662  176.734   19.935   0.0000   0.0000  176.734   19.935  ?   ?   123.579   7.0662 0.000000 7.066164 
1 1 1   -8   -5   31 o  367.490   14.080  1594.79  118.401   0.0000   0.0000  1594.79  118.401  ?   ?   367.490   14.080 0.000000 14.08039 
1 1 1   -8   -5   32 o  279.256   11.750  917.445   75.054   0.0000   0.0000  917.445   75.054  ?   ?   279.256   11.750 0.000000 11.75012 
1 1 1   -8   -5   34 o   29.703   9.9832   9.8355   8.0291   0.0000   0.0000   9.8355   8.0291  ?   ?    29.703   9.9832 0.000000 9.983232 
1 1 1   -8   -5   35 o  135.663   7.3331  215.584   22.721   0.0000   0.0000  215.584   22.721  ?   ?   135.663   7.3331 0.000000 7.333107 
1 1 1   -8   -5   36 o   88.904   7.4653   93.405   15.075   0.0000   0.0000   93.405   15.075  ?   ?    88.904   7.4653 0.000000 7.465340 
1 1 1   -8   -5   37 o  100.609   7.2074  119.731   16.513   0.0000   0.0000  119.731   16.513  ?   ?   100.609   7.2074 0.000000 7.207393 
1 1 1   -8   -5   38 o   62.935   17.182   55.775   25.480   0.0000   0.0000   55.775   25.480  ?   ?    62.935   17.182 0.000000 17.18214 
1 1 1   -8   -5   39 o   59.483   17.512   51.716   25.481   0.0000   0.0000   51.716   25.481  ?   ?    59.483   17.512 0.000000 17.51157 
1 1 1   -8   -5   40 o   56.264   8.6943   39.291   10.853   0.0000   0.0000   39.291   10.853  ?   ?    56.264   8.6943 0.000000 8.694276 
1 1 1   -8   -5   41 o   34.192   11.955   14.565   11.544   0.0000   0.0000   14.565   11.544  ?   ?    34.192   11.955 0.000000 11.95538 
1 1 1   -8   -5   42 o   19.199   8.9754  -7.4743   9.8079   0.0000   0.0000  -7.4743   9.8079  ?   ?    19.199   8.9754 0.000000 8.975354 
1 1 1   -8   -5   43 o   43.825   12.229   26.973   12.750   0.0000   0.0000   26.973   12.750  ?   ?    43.825   12.229 0.000000 12.22894 
1 1 1   -8   -4    1 o  832.182   19.469  7970.24  371.408  7971.43  525.062  7969.05  525.438  830.091   27.631  829.961   27.655 0.1306152 39.09275 
1 1 1   -8   -4    2 o  437.313   11.322  2196.90  113.413  2221.57  160.113  2172.06  160.669  439.293   15.925  434.334   16.165 4.958130 22.69176 
1 1 1   -8   -4    3 o  168.549   9.7047  327.130   37.339  327.130   37.339   0.0000   0.0000  168.549   9.7047  ?   ?  0.000000 9.704714 
1 1 1   -8   -4    4 o  145.504   9.3379  243.984   30.983  243.984   30.983   0.0000   0.0000  145.504   9.3379  ?   ?  0.000000 9.337934 
1 1 1   -8   -4    5 o  661.281   15.840  5031.62  240.133  4970.59  338.909  5093.15  340.294  655.585   22.584  663.675   22.399 -8.090332 31.80797 
1 1 1   -8   -4    6 o  253.362   8.0555  737.216   46.728  770.891   65.349  701.983   66.843  258.874   11.037  246.942   11.842 11.93243 16.18801 
1 1 1   -8   -4    7 o  676.827   16.155  5267.94  250.660  5286.71  353.290  5248.93  355.697  676.562   22.811  674.083   23.052 2.478577 32.43049 
1 1 1   -8   -4    8 o  687.449   16.331  5431.58  257.364  5287.27  362.575  5578.14  365.377  676.894   23.401  695.373   22.952 -18.47906 32.77790 
1 1 1   -8   -4    9 o  589.601   14.382  3991.49  194.391   0.0000   0.0000  3991.49  194.391  ?   ?   589.601   14.382 0.000000 14.38195 
1 1 1   -8   -4   11 o  626.597   15.265  4507.66  219.277   0.0000   0.0000  4507.66  219.277  ?   ?   626.597   15.265 0.000000 15.26533 
1 1 1   -8   -4   12 o  598.895   14.676  4117.64  201.494   0.0000   0.0000  4117.64  201.494  ?   ?   598.895   14.676 0.000000 14.67618 
1 1 1   -8   -4   13 o  764.635   25.714  6744.09  450.094   0.0000   0.0000  6744.09  450.094  ?   ?   764.635   25.714 0.000000 25.71391 
1 1 1   -8   -4   14 o  783.282   26.309  7083.23  471.736   0.0000   0.0000  7083.23  471.736  ?   ?   783.282   26.309 0.000000 26.30864 
1 1 1   -8   -4   15 o  429.946   10.960  2122.83  107.938   0.0000   0.0000  2122.83  107.938  ?   ?   429.946   10.960 0.000000 10.96007 
1 1 1   -8   -4   16 o  658.899   16.172  4992.37  244.279   0.0000   0.0000  4992.37  244.279  ?   ?   658.899   16.172 0.000000 16.17215 
1 1 1   -8   -4   17 o  593.402   14.524  4049.37  197.571   0.0000   0.0000  4049.37  197.571  ?   ?   593.402   14.524 0.000000 14.52364 
1 1 1   -8   -4   18 o  388.505   10.463  1735.14   93.100   0.0000   0.0000  1735.14   93.100  ?   ?   388.505   10.463 0.000000 10.46279 
1 1 1   -8   -4   19 o  678.793   22.909  5357.97  355.970   0.0000   0.0000  5357.97  355.970  ?   ?   678.793   22.909 0.000000 22.90866 
1 1 1   -8   -4   20 o  238.429   10.525  655.141   57.387   0.0000   0.0000  655.141   57.387  ?   ?   238.429   10.525 0.000000 10.52509 
1 1 1   -8   -4   21 o  301.654   8.8590  1046.99   61.196   0.0000   0.0000  1046.99   61.196  ?   ?   301.654   8.8590 0.000000 8.859036 
1 1 1   -8   -4   22 o  337.176   9.4823  1309.35   73.221   0.0000   0.0000  1309.35   73.221  ?   ?   337.176   9.4823 0.000000 9.482316 
1 1 1   -8   -4   23 o  247.281   8.0169  703.919   45.386   0.0000   0.0000  703.919   45.386  ?   ?   247.281   8.0169 0.000000 8.016869 
1 1 1   -8   -4   24 o  222.192   7.6636  568.513   38.977   0.0000   0.0000  568.513   38.977  ?   ?   222.192   7.6636 0.000000 7.663625 
1 1 1   -8   -4   25 o  250.540   8.0598  723.445   46.231   0.0000   0.0000  723.445   46.231  ?   ?   250.540   8.0598 0.000000 8.059817 
1 1 1   -8   -4   26 o  227.857   7.9140  598.753   41.276   0.0000   0.0000  598.753   41.276  ?   ?   227.857   7.9140 0.000000 7.914031 
1 1 1   -8   -4   27 o   52.641   14.924   33.238   18.833   0.0000   0.0000   33.238   18.833  ?   ?    52.641   14.924 0.000000 14.92382 
1 1 1   -8   -4   28 o  164.487   11.660  315.704   43.684   0.0000   0.0000  315.704   43.684  ?   ?   164.487   11.660 0.000000 11.66044 
1 1 1   -8   -4   29 o  138.645   6.9650  222.044   22.066   0.0000   0.0000  222.044   22.066  ?   ?   138.645   6.9650 0.000000 6.964982 
1 1 1   -8   -4   30 o  182.397   12.127  389.982   50.418   0.0000   0.0000  389.982   50.418  ?   ?   182.397   12.127 0.000000 12.12673 
1 1 1   -8   -4   31 f  127.003   12.403  190.614   35.652   0.0000   0.0000  190.614   35.652  ?   ?   127.003   12.403 0.000000 12.40325 
1 1 1   -8   -4   33 o  193.446   7.5921  435.057   33.603   0.0000   0.0000  435.057   33.603  ?   ?   193.446   7.5921 0.000000 7.592072 
1 1 1   -8   -4   34 o   79.898   7.4832   74.953   13.547   0.0000   0.0000   74.953   13.547  ?   ?    79.898   7.4832 0.000000 7.483214 
1 1 1   -8   -4   35 o  147.621   7.3371  255.071   24.752   0.0000   0.0000  255.071   24.752  ?   ?   147.621   7.3371 0.000000 7.337053 
1 1 1   -8   -4   36 f   76.245   7.5475   68.872   13.019   0.0000   0.0000   68.872   13.019  ?   ?    76.245   7.5475 0.000000 7.547539 
1 1 1   -8   -4   37 o   41.815   9.6195   21.760   9.0289   0.0000   0.0000   21.760   9.0289  ?   ?    41.815   9.6195 0.000000 9.619472 
1 1 1   -8   -4   38 o   95.830   7.4916  109.498   16.327   0.0000   0.0000  109.498   16.327  ?   ?    95.830   7.4916 0.000000 7.491593 
1 1 1   -8   -4   40 o   53.326   16.635   41.315   22.539   0.0000   0.0000   41.315   22.539  ?   ?    53.326   16.635 0.000000 16.63544 
1 1 1   -8   -4   41 o   31.463   10.137   12.394   8.3110   0.0000   0.0000   12.394   8.3110  ?   ?    31.463   10.137 0.000000 10.13713 
1 1 1   -8   -4   42 o   25.116   10.580   3.1769   10.387   0.0000   0.0000   3.1769   10.387  ?   ?    25.116   10.580 0.000000 10.58038 
1 1 1   -8   -4   43 o   62.129   12.373   53.312   17.003   0.0000   0.0000   53.312   17.003  ?   ?    62.129   12.373 0.000000 12.37311 
1 1 1   -8   -3    1 o  175.788   7.0229  354.947   28.244  381.151   39.807  328.381   40.082  182.016   9.5737  168.846   10.406 13.17009 14.13985 
1 1 1   -8   -3    2 o  676.916   16.176  5268.17  251.019  5320.74  354.801  5215.49  355.189  678.885   22.830  672.076   23.088 6.809875 32.46956 
1 1 1   -8   -3    3 o   91.980   8.9044   97.985   18.541   97.985   18.541   0.0000   0.0000   91.980   8.9044  ?   ?  0.000000 8.904411 
1 1 1   -8   -3    4 o  746.499   25.111  6453.64  429.116  6453.64  429.116   0.0000   0.0000  746.499   25.111  ?   ?  0.000000 25.11104 
1 1 1   -8   -3    5 o  222.356   10.720  569.017   54.482  569.017   54.482   0.0000   0.0000  222.356   10.720  ?   ?  0.000000 10.71982 
1 1 1   -8   -3    6 o  585.655   14.278  3942.91  191.695  3914.90  270.416  3971.20  271.785  582.364   20.286  586.549   20.243 -4.185669 28.65850 
1 1 1   -8   -3    7 o  769.674   18.140  6817.88  320.074  6862.94  451.655  6772.43  453.657  770.247   25.614  765.067   25.903 5.180603 36.42904 
1 1 1   -8   -3    8 o  521.412   12.965  3121.50  154.968  3172.06  218.017  3069.87  220.317  524.883   18.146  516.285   18.645 8.598877 26.01791 
1 1 1   -8   -3    9 o  622.792   21.235  4467.44  302.730  4467.44  302.730   0.0000   0.0000  622.792   21.235  ?   ?  0.000000 21.23479 
1 1 1   -8   -3   10 o  892.952   20.802  9167.86  425.831   0.0000   0.0000  9167.86  425.831  ?   ?   892.952   20.802 0.000000 20.80223 
1 1 1   -8   -3   11 o  827.956   19.316  7877.62  366.620   0.0000   0.0000  7877.62  366.620  ?   ?   827.956   19.316 0.000000 19.31566 
1 1 1   -8   -3   12 o  131.843   6.3826  199.767   19.234   0.0000   0.0000  199.767   19.234  ?   ?   131.843   6.3826 0.000000 6.382601 
1 1 1   -8   -3   13 o  849.781   20.178  8303.41  393.078   0.0000   0.0000  8303.41  393.078  ?   ?   849.781   20.178 0.000000 20.17776 
1 1 1   -8   -3   14 o  567.643   19.927  3710.61  258.908   0.0000   0.0000  3710.61  258.908  ?   ?   567.643   19.927 0.000000 19.92711 
1 1 1   -8   -3   15 o  394.323   15.188  1789.07  137.037   0.0000   0.0000  1789.07  137.037  ?   ?   394.323   15.188 0.000000 15.18799 
1 1 1   -8   -3   16 o  212.755   7.3984  519.807   36.029   0.0000   0.0000  519.807   36.029  ?   ?   212.755   7.3984 0.000000 7.398398 
1 1 1   -8   -3   17 o  598.420   14.484  4117.96  198.697   0.0000   0.0000  4117.96  198.697  ?   ?   598.420   14.484 0.000000 14.48390 
1 1 1   -8   -3   18 o  509.848   12.657  2989.11  147.932   0.0000   0.0000  2989.11  147.932  ?   ?   509.848   12.657 0.000000 12.65676 
1 1 1   -8   -3   19 o  264.595   8.2619  804.644   50.053   0.0000   0.0000  804.644   50.053  ?   ?   264.595   8.2619 0.000000 8.261895 
1 1 1   -8   -3   20 o  231.740   10.373  618.843   54.967   0.0000   0.0000  618.843   54.967  ?   ?   231.740   10.373 0.000000 10.37310 
1 1 1   -8   -3   21 o  180.432   9.3240  375.358   38.436   0.0000   0.0000  375.358   38.436  ?   ?   180.432   9.3240 0.000000 9.323974 
1 1 1   -8   -3   22 o  508.018   12.803  2981.31  148.981   0.0000   0.0000  2981.31  148.981  ?   ?   508.018   12.803 0.000000 12.80265 
1 1 1   -8   -3   23 o  350.602   9.6626  1416.63   77.588   0.0000   0.0000  1416.63   77.588  ?   ?   350.602   9.6626 0.000000 9.662627 
1 1 1   -8   -3   24 o  152.870   6.9208  269.155   24.191   0.0000   0.0000  269.155   24.191  ?   ?   152.870   6.9208 0.000000 6.920801 
1 1 1   -8   -3   25 o  105.437   6.7721  128.343   16.282   0.0000   0.0000  128.343   16.282  ?   ?   105.437   6.7721 0.000000 6.772112 
1 1 1   -8   -3   26 o   64.490   7.6906   48.558   11.146   0.0000   0.0000   48.558   11.146  ?   ?    64.490   7.6906 0.000000 7.690555 
1 1 1   -8   -3   27 o  182.005   7.3577  382.094   30.636   0.0000   0.0000  382.094   30.636  ?   ?   182.005   7.3577 0.000000 7.357730 
1 1 1   -8   -3   28 o  296.043   13.649  1024.37   92.379   0.0000   0.0000  1024.37   92.379  ?   ?   296.043   13.649 0.000000 13.64861 
1 1 1   -8   -3   29 o  435.750   17.331  2249.53  172.776   0.0000   0.0000  2249.53  172.776  ?   ?   435.750   17.331 0.000000 17.33061 
1 1 1   -8   -3   30 o  234.730   8.1883  637.519   43.994   0.0000   0.0000  637.519   43.994  ?   ?   234.730   8.1883 0.000000 8.188251 
1 1 1   -8   -3   31 o  198.832   12.465  464.801   56.533   0.0000   0.0000  464.801   56.533  ?   ?   198.832   12.465 0.000000 12.46540 
1 1 1   -8   -3   32 o   92.133   7.3547   98.816   15.405   0.0000   0.0000   98.816   15.405  ?   ?    92.133   7.3547 0.000000 7.354735 
1 1 1   -8   -3   33 o   78.479   9.0891   72.777   16.050   0.0000   0.0000   72.777   16.050  ?   ?    78.479   9.0891 0.000000 9.089140 
1 1 1   -8   -3   34 o  190.540   7.6383  423.624   33.297   0.0000   0.0000  423.624   33.297  ?   ?   190.540   7.6383 0.000000 7.638300 
1 1 1   -8   -3   35 o  191.218   7.7530  428.462   33.916   0.0000   0.0000  428.462   33.916  ?   ?   191.218   7.7530 0.000000 7.753043 
1 1 1   -8   -3   36 f   59.742   9.3151   43.290   12.341   0.0000   0.0000   43.290   12.341  ?   ?    59.742   9.3151 0.000000 9.315058 
1 1 1   -8   -3   37 o   8.0328   4.0408 -10.2743   3.3549   0.0000   0.0000 -10.2743   3.3549  ?   ?    8.0328   4.0408 0.000000 4.040836 
1 1 1   -8   -3   38 f   40.450   9.7076   20.560   8.8870   0.0000   0.0000   20.560   8.8870  ?   ?    40.450   9.7076 0.000000 9.707612 
1 1 1   -8   -3   39 o   22.722   8.7895   4.3847   6.5112   0.0000   0.0000   4.3847   6.5112  ?   ?    22.722   8.7895 0.000000 8.789493 
1 1 1   -8   -3   41 o   68.158   18.538   72.419   29.725   0.0000   0.0000   72.419   29.725  ?   ?    68.158   18.538 0.000000 18.53762 
1 1 1   -8   -3   42 o   42.732   10.012   23.936   9.6348   0.0000   0.0000   23.936   9.6348  ?   ?    42.732   10.012 0.000000 10.01165 
1 1 1   -8   -3   43 o   31.321   11.714   11.571   11.325   0.0000   0.0000   11.571   11.325  ?   ?    31.321   11.714 0.000000 11.71402 
1 1 1   -8   -2    1 f  1306.83   29.943 19756.44  897.033 20020.92  1268.43 19491.82  1268.76  1308.92   42.328  1291.14   42.925 17.77966 60.28432 
1 1 1   -8   -2    2 o  259.907   8.2147  775.671   48.884  809.818   68.926  741.114   69.339  265.363   11.357  253.788   11.952 11.57469 16.48689 
1 1 1   -8   -2    3 o  789.212   18.580  7172.39  336.147  7304.24  475.138  7040.27  475.630  794.227   26.132  779.569   26.654 14.65796 37.32659 
1 1 1   -8   -2    4 o  114.719   9.0740  151.969   23.669  151.969   23.669   0.0000   0.0000  114.719   9.0740  ?   ?  0.000000 9.074022 
1 1 1   -8   -2    5 o  731.910   24.677  6202.71  413.449  6202.71  413.449   0.0000   0.0000  731.910   24.677  ?   ?  0.000000 24.67665 
1 1 1   -8   -2    6 o  215.080   10.585  532.344   52.031  532.344   52.031   0.0000   0.0000  215.080   10.585  ?   ?  0.000000 10.58513 
1 1 1   -8   -2    7 o  361.343   9.9251  1499.51   82.138  1507.37  115.552  1491.48  116.778  361.949   13.952  360.012   14.177 1.937439 19.89134 
1 1 1   -8   -2    8 o  479.471   17.147  2645.97  188.168  2645.97  188.168   0.0000   0.0000  479.471   17.147  ?   ?  0.000000 17.14680 
1 1 1   -8   -2    9 o  460.171   11.798  2431.50  124.356  2527.20  174.719  2333.25  177.036  468.777   16.283  450.320   17.181 18.45676 23.67092 
1 1 1   -8   -2   10 o  1067.20   24.600 13109.76  601.849 13461.35  849.716 12755.79  852.579  1078.71   34.405  1049.72   35.480 28.98596 49.42237 
1 1 1   -8   -2   11 o  564.703   13.965  3660.00  180.778   0.0000   0.0000  3660.00  180.778  ?   ?   564.703   13.965 0.000000 13.96455 
1 1 1   -8   -2   12 o  185.126   7.0542  393.538   29.883   0.0000   0.0000  393.538   29.883  ?   ?   185.126   7.0542 0.000000 7.054190 
1 1 1   -8   -2   13 o  356.761   9.7369  1461.05   79.559   0.0000   0.0000  1461.05   79.559  ?   ?   356.761   9.7369 0.000000 9.736851 
1 1 1   -8   -2   14 o  491.197   12.702  2771.23  142.913   0.0000   0.0000  2771.23  142.913  ?   ?   491.197   12.702 0.000000 12.70226 
1 1 1   -8   -2   15 o  888.473   29.598  9138.27  602.005   0.0000   0.0000  9138.27  602.005  ?   ?   888.473   29.598 0.000000 29.59807 
1 1 1   -8   -2   16 o  255.692   11.994  752.341   70.106   0.0000   0.0000  752.341   70.106  ?   ?   255.692   11.994 0.000000 11.99370 
1 1 1   -8   -2   17 o  180.671   7.1370  375.026   29.502   0.0000   0.0000  375.026   29.502  ?   ?   180.671   7.1370 0.000000 7.137001 
1 1 1   -8   -2   18 o  393.820   10.390  1782.81   93.724   0.0000   0.0000  1782.81   93.724  ?   ?   393.820   10.390 0.000000 10.39040 
1 1 1   -8   -2   19 o  187.365   7.2055  403.508   30.892   0.0000   0.0000  403.508   30.892  ?   ?   187.365   7.2055 0.000000 7.205502 
1 1 1   -8   -2   20 o  174.396   6.9225  349.678   27.621   0.0000   0.0000  349.678   27.621  ?   ?   174.396   6.9225 0.000000 6.922548 
1 1 1   -8   -2   21 o  190.131   9.5232  416.780   41.376   0.0000   0.0000  416.780   41.376  ?   ?   190.131   9.5232 0.000000 9.523231 
1 1 1   -8   -2   22 o  305.257   12.146  1076.59   84.825   0.0000   0.0000  1076.59   84.825  ?   ?   305.257   12.146 0.000000 12.14583 
1 1 1   -8   -2   23 o  187.499   7.0246  404.517   30.141   0.0000   0.0000  404.517   30.141  ?   ?   187.499   7.0246 0.000000 7.024599 
1 1 1   -8   -2   24 o  356.910   9.8835  1469.47   80.789   0.0000   0.0000  1469.47   80.789  ?   ?   356.910   9.8835 0.000000 9.883492 
1 1 1   -8   -2   25 o  247.175   8.1465  704.163   46.098   0.0000   0.0000  704.163   46.098  ?   ?   247.175   8.1465 0.000000 8.146547 
1 1 1   -8   -2   26 o   76.636   8.8228   68.598   15.218   0.0000   0.0000   68.598   15.218  ?   ?    76.636   8.8228 0.000000 8.822794 
1 1 1   -8   -2   27 o  264.171   8.5292  805.715   51.585   0.0000   0.0000  805.715   51.585  ?   ?   264.171   8.5292 0.000000 8.529210 
1 1 1   -8   -2   28 o  128.257   7.0307  189.982   20.593   0.0000   0.0000  189.982   20.593  ?   ?   128.257   7.0307 0.000000 7.030680 
1 1 1   -8   -2   29 o  224.817   12.458  590.553   63.955   0.0000   0.0000  590.553   63.955  ?   ?   224.817   12.458 0.000000 12.45793 
1 1 1   -8   -2   30 o  396.494   16.426  1863.85  148.980   0.0000   0.0000  1863.85  148.980  ?   ?   396.494   16.426 0.000000 16.42615 
1 1 1   -8   -2   31 o   47.876   10.034   27.614   10.659   0.0000   0.0000   27.614   10.659  ?   ?    47.876   10.034 0.000000 10.03351 
1 1 1   -8   -2   32 o   68.349   7.5465   54.708   11.628   0.0000   0.0000   54.708   11.628  ?   ?    68.349   7.5465 0.000000 7.546506 
1 1 1   -8   -2   33 o  177.084   7.4757  364.464   30.280   0.0000   0.0000  364.464   30.280  ?   ?   177.084   7.4757 0.000000 7.475678 
1 1 1   -8   -2   34 o   89.396   8.8869   94.483   17.972   0.0000   0.0000   94.483   17.972  ?   ?    89.396   8.8869 0.000000 8.886889 
1 1 1   -8   -2   35 o   30.053   9.8836   10.334   7.8792   0.0000   0.0000   10.334   7.8792  ?   ?    30.053   9.8836 0.000000 9.883595 
1 1 1   -8   -2   36 o   66.401   9.5486   53.391   14.118   0.0000   0.0000   53.391   14.118  ?   ?    66.401   9.5486 0.000000 9.548625 
1 1 1   -8   -2   37 o   19.779   8.6139  -0.8943   7.3194   0.0000   0.0000  -0.8943   7.3194  ?   ?    19.779   8.6139 0.000000 8.613857 
1 1 1   -8   -2   38 o  141.451   7.5647  237.815   24.441   0.0000   0.0000  237.815   24.441  ?   ?   141.451   7.5647 0.000000 7.564746 
1 1 1   -8   -2   39 o  123.880   7.4682  183.378   21.110   0.0000   0.0000  183.378   21.110  ?   ?   123.880   7.4682 0.000000 7.468193 
1 1 1   -8   -2   40 o   75.073   8.0442   68.502   13.629   0.0000   0.0000   68.502   13.629  ?   ?    75.073   8.0442 0.000000 8.044171 
1 1 1   -8   -2   41 o   55.546   18.150   47.673   26.588   0.0000   0.0000   47.673   26.588  ?   ?    55.546   18.150 0.000000 18.14971 
1 1 1   -8   -2   42 o   30.318   13.749  -2.6878   20.666   0.0000   0.0000  -2.6878   20.666  ?   ?    30.318   13.749 0.000000 13.74886 
1 1 1   -8   -2   43 o   34.290   10.235   15.451   8.6566   0.0000   0.0000   15.451   8.6566  ?   ?    34.290   10.235 0.000000 10.23539 
1 1 1   -8   -1    1 o  634.963   15.332  4632.68  223.178  4766.64  315.697  4498.84  315.546  642.972   21.448  624.519   22.075 18.45337 30.77864 
1 1 1   -8   -1    2 o  791.415   18.632  7208.49  338.037  7525.64  477.943  6891.05  478.169  806.713   25.877  771.592   27.075 35.12115 37.45253 
1 1 1   -8   -1    3 o  307.656   9.0031  1087.06   63.430  1067.25   89.454  1107.09   89.955  304.528   12.842  310.184   12.677 -5.656555 18.04543 
1 1 1   -8   -1    4 o  226.743   7.7259  590.492   40.100  631.363   56.495  548.993   56.928  234.270   10.547  218.348   11.413 15.92194 15.53955 
1 1 1   -8   -1    5 o  367.769   14.216  1557.18  119.628  1557.18  119.628   0.0000   0.0000  367.769   14.216  ?   ?  0.000000 14.21595 
1 1 1   -8   -1    6 o  187.161   10.106  403.229   43.198  403.229   43.198   0.0000   0.0000  187.161   10.106  ?   ?  0.000000 10.10573 
1 1 1   -8   -1    7 o  133.092   9.2895  204.222   28.165  204.222   28.165   0.0000   0.0000  133.092   9.2895  ?   ?  0.000000 9.289494 
1 1 1   -8   -1    8 o  324.281   9.2956  1207.31   69.032  1270.47   97.035  1142.58   98.229  332.431   12.757  315.160   13.628 17.27130 18.66695 
1 1 1   -8   -1    9 o  224.969   7.6823  581.052   39.562  589.404   55.241  572.258   56.685  226.413   10.673  223.058   11.121 3.355011 15.41352 
1 1 1   -8   -1   10 o  906.018   29.981  9476.74  621.854   0.0000   0.0000  9476.74  621.854  ?   ?   906.018   29.981 0.000000 29.98131 
1 1 1   -8   -1   11 f  309.001   9.0155  1095.95   63.794  1112.82   89.055  1078.18   91.429  311.173   12.510  306.247   13.053 4.926666 18.07964 
1 1 1   -8   -1   12 o  550.811   13.561  3482.05  171.238   0.0000   0.0000  3482.05  171.238  ?   ?   550.811   13.561 0.000000 13.56116 
1 1 1   -8   -1   13 o  550.212   13.664  3474.99  172.346   0.0000   0.0000  3474.99  172.346  ?   ?   550.212   13.664 0.000000 13.66380 
1 1 1   -8   -1   14 o  630.836   15.555  4571.00  224.956   0.0000   0.0000  4571.00  224.956  ?   ?   630.836   15.555 0.000000 15.55540 
1 1 1   -8   -1   15 o  887.009   20.532  9057.09  417.496   0.0000   0.0000  9057.09  417.496  ?   ?   887.009   20.532 0.000000 20.53168 
1 1 1   -8   -1   16 o  407.261   15.597  1909.62  145.348   0.0000   0.0000  1909.62  145.348  ?   ?   407.261   15.597 0.000000 15.59696 
1 1 1   -8   -1   17 o  234.800   11.652  634.818   62.522   0.0000   0.0000  634.818   62.522  ?   ?   234.800   11.652 0.000000 11.65187 
1 1 1   -8   -1   18 o  202.185   7.3052  469.681   33.804   0.0000   0.0000  469.681   33.804  ?   ?   202.185   7.3052 0.000000 7.305221 
1 1 1   -8   -1   19 o  280.348   8.7523  903.504   56.181   0.0000   0.0000  903.504   56.181  ?   ?   280.348   8.7523 0.000000 8.752315 
1 1 1   -8   -1   20 o  613.452   15.002  4343.78  210.969   0.0000   0.0000  4343.78  210.969  ?   ?   613.452   15.002 0.000000 15.00162 
1 1 1   -8   -1   21 o  160.517   6.7265  296.344   24.697   0.0000   0.0000  296.344   24.697  ?   ?   160.517   6.7265 0.000000 6.726519 
1 1 1   -8   -1   22 o  284.536   11.630  934.969   75.700   0.0000   0.0000  934.969   75.700  ?   ?   284.536   11.630 0.000000 11.62995 
1 1 1   -8   -1   23 o  268.403   11.242  832.337   69.019   0.0000   0.0000  832.337   69.019  ?   ?   268.403   11.242 0.000000 11.24201 
1 1 1   -8   -1   24 o  576.063   14.052  3847.18  185.568   0.0000   0.0000  3847.18  185.568  ?   ?   576.063   14.052 0.000000 14.05185 
1 1 1   -8   -1   25 o  243.685   8.0637  684.351   44.985   0.0000   0.0000  684.351   44.985  ?   ?   243.685   8.0637 0.000000 8.063744 
1 1 1   -8   -1   26 o   91.107   6.8986   96.028   14.301   0.0000   0.0000   96.028   14.301  ?   ?    91.107   6.8986 0.000000 6.898615 
1 1 1   -8   -1   27 o   75.492   7.0415   66.161   12.046   0.0000   0.0000   66.161   12.046  ?   ?    75.492   7.0415 0.000000 7.041487 
1 1 1   -8   -1   28 o  125.873   8.7324  183.746   25.042   0.0000   0.0000  183.746   25.042  ?   ?   125.873   8.7324 0.000000 8.732391 
1 1 1   -8   -1   29 o  286.867   8.7949  951.800   57.769   0.0000   0.0000  951.800   57.769  ?   ?   286.867   8.7949 0.000000 8.794923 
1 1 1   -8   -1   31 o   94.405   12.937  106.361   27.262   0.0000   0.0000  106.361   27.262  ?   ?    94.405   12.937 0.000000 12.93671 
1 1 1   -8   -1   32 o  214.029   8.0161  531.620   39.262   0.0000   0.0000  531.620   39.262  ?   ?   214.029   8.0161 0.000000 8.016148 
1 1 1   -8   -1   33 o  104.901   7.0651  128.075   16.891   0.0000   0.0000  128.075   16.891  ?   ?   104.901   7.0651 0.000000 7.065098 
1 1 1   -8   -1   34 o   47.486   9.0273   27.259   9.4679   0.0000   0.0000   27.259   9.4679  ?   ?    47.486   9.0273 0.000000 9.027256 
1 1 1   -8   -1   35 o  146.428   9.1142  253.656   30.443   0.0000   0.0000  253.656   30.443  ?   ?   146.428   9.1142 0.000000 9.114200 
1 1 1   -8   -1   36 o   96.990   8.8955  112.207   19.558   0.0000   0.0000  112.207   19.558  ?   ?    96.990   8.8955 0.000000 8.895463 
1 1 1   -8   -1   37 o   0.0000   0.0000 -14.8666   2.2945   0.0000   0.0000 -14.8666   2.2945  ?   ?    0.0000   0.0000 0.000000 0.000000 
1 1 1   -8   -1   38 o   49.359   9.0065   30.052   9.8156   0.0000   0.0000   30.052   9.8156  ?   ?    49.359   9.0065 0.000000 9.006469 
1 1 1   -8   -1   39 o  121.855   7.6311  177.683   21.210   0.0000   0.0000  177.683   21.210  ?   ?   121.855   7.6311 0.000000 7.631089 
1 1 1   -8   -1   40 o   78.367   7.9253   74.412   14.043   0.0000   0.0000   74.412   14.043  ?   ?    78.367   7.9253 0.000000 7.925344 
1 1 1   -8   -1   41 o   67.055   8.3217   55.369   12.518   0.0000   0.0000   55.369   12.518  ?   ?    67.055   8.3217 0.000000 8.321740 
1 1 1   -8   -1   42 o   36.914   10.366   17.914   9.1309   0.0000   0.0000   17.914   9.1309  ?   ?    36.914   10.366 0.000000 10.36624 
1 1 1   -8   -1   43 f   44.856   17.362   29.889   25.417   0.0000   0.0000   29.889   25.417  ?   ?    44.856   17.362 0.000000 17.36209 
1 1 1   -8    0    1 o  394.326   10.601  1785.74   95.744  1798.81  135.299  1772.64  135.507  395.390   14.954  392.486   15.089 2.904236 21.24342 
1 1 1   -8    0    2 o  647.440   15.608  4819.02  231.660  5141.73  327.633  4496.38  327.600  667.552   21.437  623.905   22.944 43.64758 31.40018 
1 1 1   -8    0    3 o  390.601   10.497  1752.69   93.906  1645.22  132.678  1860.57  132.928  377.939   15.346  402.057   14.446 -24.11844 21.07511 
1 1 1   -8    0    4 o  391.289   10.508  1759.05   94.174  1767.76  132.938  1750.27  133.427  391.806   14.827  389.845   14.958 1.961060 21.06128 
1 1 1   -8    0    5 o  128.504   6.5921  189.894   19.355  230.455   27.205  148.322   27.542  141.473   8.4264  113.155   10.746 28.31762 13.65591 
1 1 1   -8    0    6 o  333.162   13.350  1277.19  101.757  1277.19  101.757   0.0000   0.0000  333.162   13.350  ?   ?  0.000000 13.35034 
1 1 1   -8    0    7 o  389.526   14.780  1745.73  131.739  1745.73  131.739   0.0000   0.0000  389.526   14.780  ?   ?  0.000000 14.77976 
1 1 1   -8    0    8 o  652.321   22.224  4904.04  331.853  4904.04  331.853   0.0000   0.0000  652.321   22.224  ?   ?  0.000000 22.22384 
1 1 1   -8    0    9 o  529.535   18.740  3226.34  227.135   0.0000   0.0000  3226.34  227.135  ?   ?   529.535   18.740 0.000000 18.74029 
1 1 1   -8    0   10 o  849.497   19.877  8293.27  387.087  8578.36  546.322  8005.87  548.532  862.487   27.667  832.974   28.769 29.51300 39.91373 
1 1 1   -8    0   11 o  899.713   20.936  9305.28  431.811  9436.12  609.303  9173.25  612.053  904.276   29.431  891.463   29.992 12.81281 42.02062 
1 1 1   -8    0   12 o  490.378   12.432  2761.09  139.648  2858.48  196.103  2660.89  198.911  498.571   17.183  480.924   18.074 17.64624 24.93874 
1 1 1   -8    0   13 o  900.338   21.249  9323.85  438.580   0.0000   0.0000  9323.85  438.580  ?   ?   900.338   21.249 0.000000 21.24928 
1 1 1   -8    0   14 o  540.947   13.404  3359.40  166.219   0.0000   0.0000  3359.40  166.219  ?   ?   540.947   13.404 0.000000 13.40377 
1 1 1   -8    0   15 o  288.784   8.7617  957.545   57.937   0.0000   0.0000  957.545   57.937  ?   ?   288.784   8.7617 0.000000 8.761724 
1 1 1   -8    0   16 o  574.697   14.203  3795.34  187.124   0.0000   0.0000  3795.34  187.124  ?   ?   574.697   14.203 0.000000 14.20339 
1 1 1   -8    0   17 o  121.182   10.212  169.798   28.106   0.0000   0.0000  169.798   28.106  ?   ?   121.182   10.212 0.000000 10.21206 
1 1 1   -8    0   18 o  405.535   15.654  1897.44  145.253   0.0000   0.0000  1897.44  145.253  ?   ?   405.535   15.654 0.000000 15.65358 
1 1 1   -8    0   19 o  214.028   7.6059  526.509   37.259   0.0000   0.0000  526.509   37.259  ?   ?   214.028   7.6059 0.000000 7.605905 
1 1 1   -8    0   20 o   97.595   6.3899  109.783   14.218   0.0000   0.0000  109.783   14.218  ?   ?    97.595   6.3899 0.000000 6.389946 
1 1 1   -8    0   21 o  407.933   10.998  1917.43  102.760   0.0000   0.0000  1917.43  102.760  ?   ?   407.933   10.998 0.000000 10.99849 
1 1 1   -8    0   22 o   69.547   6.7904   56.077   10.688   0.0000   0.0000   56.077   10.688  ?   ?    69.547   6.7904 0.000000 6.790394 
1 1 1   -8    0   23 o  274.507   11.387  870.740   71.499   0.0000   0.0000  870.740   71.499  ?   ?   274.507   11.387 0.000000 11.38652 
1 1 1   -8    0   24 o   68.381   8.3345   54.601   12.796   0.0000   0.0000   54.601   12.796  ?   ?    68.381   8.3345 0.000000 8.334476 
1 1 1   -8    0   25 o  158.117   6.9658  288.053   25.187   0.0000   0.0000  288.053   25.187  ?   ?   158.117   6.9658 0.000000 6.965830 
1 1 1   -8    0   26 o   72.293   7.1695   60.721   11.725   0.0000   0.0000   60.721   11.725  ?   ?    72.293   7.1695 0.000000 7.169502 
1 1 1   -8    0   27 f  308.913   9.0247  1102.21   63.842   0.0000   0.0000  1102.21   63.842  ?   ?   308.913   9.0247 0.000000 9.024740 
1 1 1   -8    0   28 o  127.711   6.8204  188.282   19.896   0.0000   0.0000  188.282   19.896  ?   ?   127.711   6.8204 0.000000 6.820354 
1 1 1   -8    0   30 o  141.654   7.1131  231.960   23.025   0.0000   0.0000  231.960   23.025  ?   ?   141.654   7.1131 0.000000 7.113140 
1 1 1   -8    0   31 o   87.437   13.223   91.663   25.677   0.0000   0.0000   91.663   25.677  ?   ?    87.437   13.223 0.000000 13.22267 
1 1 1   -8    0   32 o  178.234   12.364  375.487   50.204   0.0000   0.0000  375.487   50.204  ?   ?   178.234   12.364 0.000000 12.36382 
1 1 1   -8    0   33 o   53.914   8.1923   34.543   9.8070   0.0000   0.0000   34.543   9.8070  ?   ?    53.914   8.1923 0.000000 8.192258 
1 1 1   -8    0   34 o  136.763   7.1869  218.086   22.453   0.0000   0.0000  218.086   22.453  ?   ?   136.763   7.1869 0.000000 7.186852 
1 1 1   -8    0   35 o  203.186   7.8908  484.055   36.685   0.0000   0.0000  484.055   36.685  ?   ?   203.186   7.8908 0.000000 7.890821 
1 1 1   -8    0   36 o   54.707   10.020   36.722   12.104   0.0000   0.0000   36.722   12.104  ?   ?    54.707   10.020 0.000000 10.02033 
1 1 1   -8    0   37 o   86.562   8.9088   90.081   17.426   0.0000   0.0000   90.081   17.426  ?   ?    86.562   8.9088 0.000000 8.908769 
1 1 1   -8    0   38 o  129.171   7.4663  198.154   22.015   0.0000   0.0000  198.154   22.015  ?   ?   129.171   7.4663 0.000000 7.466341 
1 1 1   -8    0   39 o  188.847   8.0153  427.518   34.621   0.0000   0.0000  427.518   34.621  ?   ?   188.847   8.0153 0.000000 8.015312 
1 1 1   -8    0   40 f   61.629   9.6587   47.462   13.198   0.0000   0.0000   47.462   13.198  ?   ?    61.629   9.6587 0.000000 9.658687 
1 1 1   -8    0   41 o   53.285   9.1203   35.705   10.740   0.0000   0.0000   35.705   10.740  ?   ?    53.285   9.1203 0.000000 9.120343 
1 1 1   -8    0   42 o   38.110   10.708   19.205   9.7397   0.0000   0.0000   19.205   9.7397  ?   ?    38.110   10.708 0.000000 10.70767 
1 1 1   -8    0   43 o   77.114   9.4160   75.355   16.301   0.0000   0.0000   75.355   16.301  ?   ?    77.114   9.4160 0.000000 9.416024 
1 1 1   -8    1    1 o  113.163   6.5255  147.342   16.857  150.318   23.874  144.384   23.805  114.092   9.2058  111.787   9.3754 2.305504 13.13940 
1 1 1   -8    1    2 o  889.711   20.781  9124.52  423.842  9041.54  599.279  9207.58  599.527  882.611   29.660  890.784   29.399 -8.173279 41.76176 
1 1 1   -8    1    3 f  383.853   10.415  1692.68   91.567  1696.44  129.413  1688.91  129.579  383.849   14.734  382.989   14.786 0.8602600 20.87431 
1 1 1   -8    1    4 o  647.550   15.611  4823.24  231.739  4805.39  327.549  4841.13  327.909  644.826   22.191  647.236   22.132 -2.410767 31.34168 
1 1 1   -8    1    5 o  408.143   10.827  1913.81  101.211  1785.06  142.860  2043.55  143.409  393.634   15.864  421.338   14.871 -27.70410 21.74388 
1 1 1   -8    1    6 o  668.542   22.780  5160.75  348.611  5160.75  348.611   0.0000   0.0000  668.542   22.780  ?   ?  0.000000 22.77966 
1 1 1   -8    1    7 o  561.561   19.599  3632.67  251.919  3632.67  251.919   0.0000   0.0000  561.561   19.599  ?   ?  0.000000 19.59888 
1 1 1   -8    1    9 o  461.207   16.729  2446.05  176.586  2446.05  176.586   0.0000   0.0000  461.207   16.729  ?   ?  0.000000 16.72946 
1 1 1   -8    1   10 o  672.521   16.121  5192.87  248.542  5395.48  350.823  4988.71  352.163  684.622   22.383  658.151   23.378 26.47137 32.36577 
1 1 1   -8    1   11 o  355.957   9.8846  1454.38   80.582  1517.23  113.030  1389.41  114.913  363.350   13.594  347.623   14.451 15.72662 19.84006 
1 1 1   -8    1   12 o  367.464   10.097  1550.03   84.974  1600.00  118.975  1497.99  121.405  373.101   13.935  360.935   14.703 12.16568 20.25743 
1 1 1   -8    1   13 o  506.411   10.213  2941.92  118.567  3194.66  204.941  2814.76  145.364  527.065   16.984  495.065   12.819 32.00040 21.27859 
1 1 1   -8    1   14 o  845.318   19.666  8218.88  381.105   0.0000   0.0000  8218.88  381.105  ?   ?   845.318   19.666 0.000000 19.66641 
1 1 1   -8    1   15 o  454.940   11.595  2377.27  120.829   0.0000   0.0000  2377.27  120.829  ?   ?   454.940   11.595 0.000000 11.59507 
1 1 1   -8    1   16 o  476.828   12.255  2612.95  133.848   0.0000   0.0000  2612.95  133.848  ?   ?   476.828   12.255 0.000000 12.25490 
1 1 1   -8    1   17 o  373.188   10.436  1600.51   89.193   0.0000   0.0000  1600.51   89.193  ?   ?   373.188   10.436 0.000000 10.43589 
1 1 1   -8    1   18 o  651.324   22.622  4921.73  337.260   0.0000   0.0000  4921.73  337.260  ?   ?   651.324   22.622 0.000000 22.62190 
1 1 1   -8    1   19 o  218.368   11.448  549.965   57.107   0.0000   0.0000  549.965   57.107  ?   ?   218.368   11.448 0.000000 11.44767 
1 1 1   -8    1   20 o  297.356   8.9404  1017.01   60.875   0.0000   0.0000  1017.01   60.875  ?   ?   297.356   8.9404 0.000000 8.940375 
1 1 1   -8    1   21 o  357.910   9.8424  1474.81   80.679   0.0000   0.0000  1474.81   80.679  ?   ?   357.910   9.8424 0.000000 9.842352 
1 1 1   -8    1   22 o  254.653   7.9757  746.098   46.503   0.0000   0.0000  746.098   46.503  ?   ?   254.653   7.9757 0.000000 7.975729 
1 1 1   -8    1   23 o  283.294   8.5399  924.080   55.398   0.0000   0.0000  924.080   55.398  ?   ?   283.294   8.5399 0.000000 8.539943 
1 1 1   -8    1   24 o  145.705   8.7295  245.297   29.025   0.0000   0.0000  245.297   29.025  ?   ?   145.705   8.7295 0.000000 8.729462 
1 1 1   -8    1   25 o  329.658   12.827  1261.37   96.755   0.0000   0.0000  1261.37   96.755  ?   ?   329.658   12.827 0.000000 12.82749 
1 1 1   -8    1   26 o  233.566   8.1429  629.188   43.533   0.0000   0.0000  629.188   43.533  ?   ?   233.566   8.1429 0.000000 8.142926 
1 1 1   -8    1   27 o   58.880   7.4278   40.544   9.8033   0.0000   0.0000   40.544   9.8033  ?   ?    58.880   7.4278 0.000000 7.427812 
1 1 1   -8    1   28 o  180.851   11.823  381.297   48.750   0.0000   0.0000  381.297   48.750  ?   ?   180.851   11.823 0.000000 11.82337 
1 1 1   -8    1   29 o  133.010   6.9866  204.380   21.229   0.0000   0.0000  204.380   21.229  ?   ?   133.010   6.9866 0.000000 6.986569 
1 1 1   -8    1   30 o   74.738   7.2586   65.021   12.280   0.0000   0.0000   65.021   12.280  ?   ?    74.738   7.2586 0.000000 7.258574 
1 1 1   -8    1   31 o  245.511   8.4139  698.746   47.285   0.0000   0.0000  698.746   47.285  ?   ?   245.511   8.4139 0.000000 8.413900 
1 1 1   -8    1   32 o  125.473   12.225  186.848   34.719   0.0000   0.0000  186.848   34.719  ?   ?   125.473   12.225 0.000000 12.22501 
1 1 1   -8    1   33 o  168.114   12.418  336.862   47.521   0.0000   0.0000  336.862   47.521  ?   ?   168.114   12.418 0.000000 12.41813 
1 1 1   -8    1   34 o   96.040   7.5185  108.047   16.421   0.0000   0.0000  108.047   16.421  ?   ?    96.040   7.5185 0.000000 7.518460 
1 1 1   -8    1   35 o   33.251   10.300   13.166   8.6576   0.0000   0.0000   13.166   8.6576  ?   ?    33.251   10.300 0.000000 10.30018 
1 1 1   -8    1   36 o   47.628   9.6130   27.881   10.134   0.0000   0.0000   27.881   10.134  ?   ?    47.628   9.6130 0.000000 9.613013 
1 1 1   -8    1   37 o   36.117   10.612   16.139   9.3647   0.0000   0.0000   16.139   9.3647  ?   ?    36.117   10.612 0.000000 10.61171 
1 1 1   -8    1   38 o  110.883   8.8952  148.345   22.421   0.0000   0.0000  148.345   22.421  ?   ?   110.883   8.8952 0.000000 8.895161 
1 1 1   -8    1   39 o   36.685   9.9596   17.030   8.5894   0.0000   0.0000   17.030   8.5894  ?   ?    36.685   9.9596 0.000000 9.959643 
1 1 1   -8    1   40 o  107.114   7.6752  137.943   18.722   0.0000   0.0000  137.943   18.722  ?   ?   107.114   7.6752 0.000000 7.675214 
1 1 1   -8    1   41 o   31.170   10.465   11.907   8.8236   0.0000   0.0000   11.907   8.8236  ?   ?    31.170   10.465 0.000000 10.46548 
1 1 1   -8    1   42 o   79.377   8.0884   77.598   14.513   0.0000   0.0000   77.598   14.513  ?   ?    79.377   8.0884 0.000000 8.088390 
1 1 1   -8    2    1 o  359.937   9.9879  1487.97   82.334  1487.75  116.744  1488.19  116.133  359.544   14.192  359.604   14.115 -0.6063843E-01 20.01595 
1 1 1   -8    2    2 o  779.547   18.409  6997.56  328.975  7190.75  465.390  6804.62  465.093  788.088   25.795  766.398   26.512 21.69037 36.98975 
1 1 1   -8    2    3 o  398.027   10.688  1820.18   97.431  1832.03  137.716  1808.31  137.860  398.857   15.089  396.249   15.205 2.607574 21.42082 
1 1 1   -8    2    4 o  658.686   15.877  4990.53  239.749  5318.30  338.915  4662.21  339.199  678.577   21.815  634.944   23.343 43.63300 31.94999 
1 1 1   -8    2    5 o  206.549   10.624  491.000   50.138  491.000   50.138   0.0000   0.0000  206.549   10.624  ?   ?  0.000000 10.62443 
1 1 1   -8    2    6 f  1031.07   23.841 12260.99  563.532 12394.76  796.655 12127.03  797.253  1032.98   33.687  1021.59   34.090 11.39185 47.92640 
1 1 1   -8    2    8 o  316.231   12.975  1149.61   93.863  1149.61   93.863   0.0000   0.0000  316.231   12.975  ?   ?  0.000000 12.97528 
1 1 1   -8    2    9 o  882.863   29.209  8994.08  590.354  8994.08  590.354   0.0000   0.0000  882.863   29.209  ?   ?  0.000000 29.20910 
1 1 1   -8    2   10 o   89.510   6.4899   92.343   13.227   84.299   18.444  100.859   18.978   85.194   9.6114   93.350   8.9787 -8.155922 13.15276 
1 1 1   -8    2   11 o  262.958   8.3377  793.737   50.198  812.961   70.427  773.885   71.567  265.948   11.579  259.434   12.066 6.514618 16.72366 
1 1 1   -8    2   12 o  696.678   16.579  5574.31  264.788  5387.57  373.290  5763.42  375.655  683.779   23.851  707.354   23.197 -23.57544 33.27113 
1 1 1   -8    2   13 f  819.240   19.232  7715.67  361.192  7796.60  509.398  7633.84  512.220  821.900   27.073  813.174   27.517 8.725830 38.60200 
1 1 1   -8    2   14 o  414.321   10.916  1971.16  103.592   0.0000   0.0000  1971.16  103.592  ?   ?   414.321   10.916 0.000000 10.91617 
1 1 1   -8    2   15 o  284.740   8.6703  930.949   56.530   0.0000   0.0000  930.949   56.530  ?   ?   284.740   8.6703 0.000000 8.670339 
1 1 1   -8    2   16 o  230.330   7.6146  609.243   40.151   0.0000   0.0000  609.243   40.151  ?   ?   230.330   7.6146 0.000000 7.614596 
1 1 1   -8    2   17 o  386.282   10.551  1714.97   93.349   0.0000   0.0000  1714.97   93.349  ?   ?   386.282   10.551 0.000000 10.55147 
1 1 1   -8    2   18 o  237.637   7.7581  648.845   42.207   0.0000   0.0000  648.845   42.207  ?   ?   237.637   7.7581 0.000000 7.758076 
1 1 1   -8    2   19 o  240.245   11.889  665.750   65.273   0.0000   0.0000  665.750   65.273  ?   ?   240.245   11.889 0.000000 11.88861 
1 1 1   -8    2   20 o  278.754   12.755  897.266   81.291   0.0000   0.0000  897.266   81.291  ?   ?   278.754   12.755 0.000000 12.75484 
1 1 1   -8    2   21 o  482.382   12.460  2684.98  137.677   0.0000   0.0000  2684.98  137.677  ?   ?   482.382   12.460 0.000000 12.46045 
1 1 1   -8    2   22 o  248.999   8.0570  713.446   45.930   0.0000   0.0000  713.446   45.930  ?   ?   248.999   8.0570 0.000000 8.057005 
1 1 1   -8    2   23 o  328.049   9.4227  1240.10   70.789   0.0000   0.0000  1240.10   70.789  ?   ?   328.049   9.4227 0.000000 9.422733 
1 1 1   -8    2   24 o  286.765   8.6132  947.591   56.558   0.0000   0.0000  947.591   56.558  ?   ?   286.765   8.6132 0.000000 8.613187 
1 1 1   -8    2   25 o  580.456   20.223  3973.84  268.683   0.0000   0.0000  3973.84  268.683  ?   ?   580.456   20.223 0.000000 20.22255 
1 1 1   -8    2   26 o  307.701   12.275  1099.33   86.411   0.0000   0.0000  1099.33   86.411  ?   ?   307.701   12.275 0.000000 12.27481 
1 1 1   -8    2   27 o  232.107   8.0970  621.625   43.018   0.0000   0.0000  621.625   43.018  ?   ?   232.107   8.0970 0.000000 8.096999 
1 1 1   -8    2   28 o  435.651   15.892  2229.11  158.452   0.0000   0.0000  2229.11  158.452  ?   ?   435.651   15.892 0.000000 15.89242 
1 1 1   -8    2   29 o  136.528   6.9225  215.288   21.596   0.0000   0.0000  215.288   21.596  ?   ?   136.528   6.9225 0.000000 6.922486 
1 1 1   -8    2   30 o  220.242   12.590  568.298   63.300   0.0000   0.0000  568.298   63.300  ?   ?   220.242   12.590 0.000000 12.58971 
1 1 1   -8    2   31 o  164.186   7.2757  311.974   27.317   0.0000   0.0000  311.974   27.317  ?   ?   164.186   7.2757 0.000000 7.275686 
1 1 1   -8    2   32 o   46.635   8.7107   26.060   8.9701   0.0000   0.0000   26.060   8.9701  ?   ?    46.635   8.7107 0.000000 8.710667 
1 1 1   -8    2   33 o  137.812   13.898  229.422   43.309   0.0000   0.0000  229.422   43.309  ?   ?   137.812   13.898 0.000000 13.89820 
1 1 1   -8    2   34 o  136.392   13.624  226.478   42.028   0.0000   0.0000  226.478   42.028  ?   ?   136.392   13.624 0.000000 13.62369 
1 1 1   -8    2   35 o  200.251   13.901  492.894   63.419   0.0000   0.0000  492.894   63.419  ?   ?   200.251   13.901 0.000000 13.90113 
1 1 1   -8    2   36 o   55.802   8.9592   37.722   11.073   0.0000   0.0000   37.722   11.073  ?   ?    55.802   8.9592 0.000000 8.959201 
1 1 1   -8    2   37 o   93.437   7.5730  103.583   16.082   0.0000   0.0000  103.583   16.082  ?   ?    93.437   7.5730 0.000000 7.573025 
1 1 1   -8    2   38 o   60.606   9.4811   45.234   12.741   0.0000   0.0000   45.234   12.741  ?   ?    60.606   9.4811 0.000000 9.481146 
1 1 1   -8    2   39 o   54.047   9.8414   36.571   11.744   0.0000   0.0000   36.571   11.744  ?   ?    54.047   9.8414 0.000000 9.841376 
1 1 1   -8    2   40 o   49.242   9.6685   30.584   10.524   0.0000   0.0000   30.584   10.524  ?   ?    49.242   9.6685 0.000000 9.668457 
1 1 1   -8    2   41 o   65.072   8.4273   52.274   12.276   0.0000   0.0000   52.274   12.276  ?   ?    65.072   8.4273 0.000000 8.427299 
1 1 1   -8    2   42 o   79.886   8.2404   78.717   14.875   0.0000   0.0000   78.717   14.875  ?   ?    79.886   8.2404 0.000000 8.240448 
1 1 1   -8    3    1 o  408.229   10.883  1914.57  101.755  1933.82  143.883  1895.31  143.925  409.817   15.342  405.690   15.504 4.126556 21.81181 
1 1 1   -8    3    2 o   81.668   6.4334   76.967   11.947   80.329   16.993   73.681   16.801   83.177   9.0578   79.577   9.3906 3.600090 13.04707 
1 1 1   -8    3    3 o  535.959   13.351  3300.75  164.034  3221.04  232.107  3380.29  231.851  528.406   19.193  541.413   18.708 -13.00677 26.80247 
1 1 1   -8    3    4 o  590.337   20.548  4021.68  277.656  4021.68  277.656   0.0000   0.0000  590.337   20.548  ?   ?  0.000000 20.54802 
1 1 1   -8    3    5 o  595.245   14.568  4071.30  198.786  4356.55  280.977  3785.45  281.274  614.759   19.964  572.747   21.460 42.01208 29.31037 
1 1 1   -8    3    6 o  308.442   9.0993  1092.30   64.270  1107.31   90.568  1077.06   91.218  310.309   12.759  306.011   13.033 4.297516 18.23845 
1 1 1   -8    3    7 o  143.036   9.7235  235.768   31.694   0.0000   0.0000  235.768   31.694  ?   ?   143.036   9.7235 0.000000 9.723496 
1 1 1   -8    3    8 o  115.247   9.3105  153.323   24.389  153.323   24.389   0.0000   0.0000  115.247   9.3105  ?   ?  0.000000 9.310483 
1 1 1   -8    3    9 o  639.528   21.881  4707.60  320.323  4707.60  320.323   0.0000   0.0000  639.528   21.881  ?   ?  0.000000 21.88115 
1 1 1   -8    3   10 o  842.906   27.995  8193.13  540.194  8193.13  540.194   0.0000   0.0000  842.906   27.995  ?   ?  0.000000 27.99462 
1 1 1   -8    3   11 o  435.970   11.423  2182.03  114.070  2274.85  160.610  2087.56  162.038  444.843   15.774  426.042   16.623 18.80096 22.91605 
1 1 1   -8    3   12 o  442.918   11.535  2252.34  117.023  2266.11  164.581  2238.27  166.426  443.914   16.200  441.150   16.485 2.764221 23.11287 
1 1 1   -8    3   13 o  761.692   18.034  6668.00  314.900  6824.20  444.092  6510.04  446.591  769.169   25.220  751.092   25.976 18.07721 36.20475 
1 1 1   -8    3   14 f  447.608   11.665  2301.07  119.595  2411.16  167.860  2187.59  170.434  457.799   16.019  435.917   17.088 21.88202 23.42268 
1 1 1   -8    3   15 o  120.413   6.6137  166.781   18.186   0.0000   0.0000  166.781   18.186  ?   ?   120.413   6.6137 0.000000 6.613682 
1 1 1   -8    3   16 o  776.274   25.890  6982.81  460.094   0.0000   0.0000  6982.81  460.094  ?   ?   776.274   25.890 0.000000 25.89048 
1 1 1   -8    3   17 o  304.170   8.9020  1062.97   62.006   0.0000   0.0000  1062.97   62.006  ?   ?   304.170   8.9020 0.000000 8.901987 
1 1 1   -8    3   18 o  275.981   8.7747  875.489   55.445   0.0000   0.0000  875.489   55.445  ?   ?   275.981   8.7747 0.000000 8.774725 
1 1 1   -8    3   19 o  453.263   11.637  2365.56  120.818   0.0000   0.0000  2365.56  120.818  ?   ?   453.263   11.637 0.000000 11.63707 
1 1 1   -8    3   20 f  168.023   10.759  326.184   41.224   0.0000   0.0000  326.184   41.224  ?   ?   168.023   10.759 0.000000 10.75899 
1 1 1   -8    3   21 o  314.330   13.619  1142.93   97.906   0.0000   0.0000  1142.93   97.906  ?   ?   314.330   13.619 0.000000 13.61935 
1 1 1   -8    3   22 o  426.836   11.238  2101.64  109.867   0.0000   0.0000  2101.64  109.867  ?   ?   426.836   11.238 0.000000 11.23792 
1 1 1   -8    3   23 o   83.469   6.4430   80.505   12.233   0.0000   0.0000   80.505   12.233  ?   ?    83.469   6.4430 0.000000 6.442961 
1 1 1   -8    3   24 o  332.478   9.4723  1274.94   72.123   0.0000   0.0000  1274.94   72.123  ?   ?   332.478   9.4723 0.000000 9.472273 
1 1 1   -8    3   25 o   94.338   6.6320  102.818   14.251   0.0000   0.0000  102.818   14.251  ?   ?    94.338   6.6320 0.000000 6.632006 
1 1 1   -8    3   26 o  361.157   13.700  1518.62  113.218   0.0000   0.0000  1518.62  113.218  ?   ?   361.157   13.700 0.000000 13.69958 
1 1 1   -8    3   28 o  370.217   10.455  1588.33   88.646   0.0000   0.0000  1588.33   88.646  ?   ?   370.217   10.455 0.000000 10.45535 
1 1 1   -8    3   29 o  332.973   9.6187  1284.50   73.345   0.0000   0.0000  1284.50   73.345  ?   ?   332.973   9.6187 0.000000 9.618724 
1 1 1   -8    3   30 o   40.182   9.0285   19.422   8.1133   0.0000   0.0000   19.422   8.1133  ?   ?    40.182   9.0285 0.000000 9.028511 
1 1 1   -8    3   31 o   29.085   9.4662   9.4990   7.2364   0.0000   0.0000   9.4990   7.2364  ?   ?    29.085   9.4662 0.000000 9.466227 
1 1 1   -8    3   32 o  144.908   7.4151  243.793   24.550   0.0000   0.0000  243.793   24.550  ?   ?   144.908   7.4151 0.000000 7.415051 
1 1 1   -8    3   33 o   75.884   8.1120   67.770   13.893   0.0000   0.0000   67.770   13.893  ?   ?    75.884   8.1120 0.000000 8.112031 
1 1 1   -8    3   34 o  246.340   8.6026  711.489   48.506   0.0000   0.0000  711.489   48.506  ?   ?   246.340   8.6026 0.000000 8.602634 
1 1 1   -8    3   35 o   63.354   17.683   52.857   26.655   0.0000   0.0000   52.857   26.655  ?   ?    63.354   17.683 0.000000 17.68257 
1 1 1   -8    3   36 o   64.020   17.688   55.086   26.821   0.0000   0.0000   55.086   26.821  ?   ?    64.020   17.688 0.000000 17.68822 
1 1 1   -8    3   37 o   60.582   8.1716   44.199   11.060   0.0000   0.0000   44.199   11.060  ?   ?    60.582   8.1716 0.000000 8.171566 
1 1 1   -8    3   38 o   24.423   9.1202   5.7181   6.8596   0.0000   0.0000   5.7181   6.8596  ?   ?    24.423   9.1202 0.000000 9.120249 
1 1 1   -8    3   39 o   72.098   8.1623   62.925   13.254   0.0000   0.0000   62.925   13.254  ?   ?    72.098   8.1623 0.000000 8.162271 
1 1 1   -8    3   40 o   68.254   9.4734   57.860   14.424   0.0000   0.0000   57.860   14.424  ?   ?    68.254   9.4734 0.000000 9.473416 
1 1 1   -8    3   41 o   62.650   9.4312   49.350   13.126   0.0000   0.0000   49.350   13.126  ?   ?    62.650   9.4312 0.000000 9.431218 
1 1 1   -8    3   42 o   34.276   10.348   15.191   8.8109   0.0000   0.0000   15.191   8.8109  ?   ?    34.276   10.348 0.000000 10.34793 
1 1 1   -8    4    1 o  365.388   10.086  1533.64   84.405  1506.17  119.161  1561.30  119.573  361.688   14.400  368.282   14.189 -6.593994 20.21651 
1 1 1   -8    4    2 o  1133.28   26.167 14861.43  679.822 15298.18  961.356 14424.57  961.470  1144.04   36.703  1110.19   37.833 33.84998 52.71129 
1 1 1   -8    4    3 o  690.879   23.562  5517.97  372.629  5517.97  372.629   0.0000   0.0000  690.879   23.562  ?   ?  0.000000 23.56194 
1 1 1   -8    4    4 o  589.441   14.436  3992.36  195.071  3908.88  275.991  4075.70  275.753  582.119   20.715  594.506   20.263 -12.38745 28.97718 
1 1 1   -8    4    5 o  194.529   7.3951  434.615   32.918  448.957   46.607  420.340   46.499  197.533   10.328  191.092   10.657 6.441559 14.84047 
1 1 1   -8    4    6 o  227.900   11.176  597.394   58.210   0.0000   0.0000  597.394   58.210  ?   ?   227.900   11.176 0.000000 11.17581 
1 1 1   -8    4    7 o  470.677   12.092  2543.66  130.364  2636.35  183.946  2450.12  184.782  478.807   16.784  461.497   17.498 17.30975 24.24618 
1 1 1   -8    4    8 o  580.796   14.262  3871.55  189.886  3969.18  268.092  3773.27  268.988  587.371   19.939  572.611   20.525 14.76044 28.61511 
1 1 1   -8    4    9 o  1318.13   42.907 20163.73  1294.81 20163.73  1294.81   0.0000   0.0000  1318.13   42.907  ?   ?  0.000000 42.90668 
1 1 1   -8    4   10 o  379.653   14.619  1656.83  126.995  1656.83  126.995   0.0000   0.0000  379.653   14.619  ?   ?  0.000000 14.61891 
1 1 1   -8    4   11 o  809.366   27.003  7554.69  500.323  7554.69  500.323   0.0000   0.0000  809.366   27.003  ?   ?  0.000000 27.00319 
1 1 1   -8    4   12 o  269.046   8.5106  830.987   52.425  851.347   73.484  809.882   74.814  272.133   11.807  265.374   12.332 6.759064 17.07263 
1 1 1   -8    4   13 o  877.578   20.573  8860.03  413.887  9325.72  584.183  8390.67  586.474  898.417   28.400  851.724   30.084 46.69299 41.37141 
1 1 1   -8    4   14 o  399.661   10.756  1834.34   98.453  1848.83  138.014  1819.32  140.486  400.874   15.045  397.618   15.442 3.255463 21.55899 
1 1 1   -8    4   15 o  372.625   8.3873  1592.93   71.646  1361.26  124.090  1708.78   87.750  343.721   15.790  385.742   9.9314 -42.02032 18.65389 
1 1 1   -8    4   16 o  653.192   16.062  4910.64  240.520   0.0000   0.0000  4910.64  240.520  ?   ?   653.192   16.062 0.000000 16.06246 
1 1 1   -8    4   17 f  212.341   7.7254  518.124   37.543   0.0000   0.0000  518.124   37.543  ?   ?   212.341   7.7254 0.000000 7.725430 
1 1 1   -8    4   18 o  451.644   11.801  2347.78  122.082   0.0000   0.0000  2347.78  122.082  ?   ?   451.644   11.801 0.000000 11.80128 
1 1 1   -8    4   19 o  412.912   10.750  1962.35  101.674   0.0000   0.0000  1962.35  101.674  ?   ?   412.912   10.750 0.000000 10.75033 
1 1 1   -8    4   20 o  451.602   11.577  2350.24  119.756   0.0000   0.0000  2350.24  119.756  ?   ?   451.602   11.577 0.000000 11.57707 
1 1 1   -8    4   21 o  342.001   14.285  1354.10  111.750   0.0000   0.0000  1354.10  111.750  ?   ?   342.001   14.285 0.000000 14.28490 
1 1 1   -8    4   22 o  166.047   10.898  319.108   41.255   0.0000   0.0000  319.108   41.255  ?   ?   166.047   10.898 0.000000 10.89821 
1 1 1   -8    4   23 o  281.297   13.037  917.218   83.844   0.0000   0.0000  917.218   83.844  ?   ?   281.297   13.037 0.000000 13.03736 
1 1 1   -8    4   24 o  321.393   9.4792  1191.57   69.764   0.0000   0.0000  1191.57   69.764  ?   ?   321.393   9.4792 0.000000 9.479177 
1 1 1   -8    4   25 o  125.519   6.6565  181.652   19.085   0.0000   0.0000  181.652   19.085  ?   ?   125.519   6.6565 0.000000 6.656496 
1 1 1   -8    4   27 o  368.710   13.936  1585.88  117.585   0.0000   0.0000  1585.88  117.585  ?   ?   368.710   13.936 0.000000 13.93641 
1 1 1   -8    4   28 o  259.107   11.093  779.926   65.737   0.0000   0.0000  779.926   65.737  ?   ?   259.107   11.093 0.000000 11.09268 
1 1 1   -8    4   29 o  377.859   10.425  1657.01   90.218   0.0000   0.0000  1657.01   90.218  ?   ?   377.859   10.425 0.000000 10.42509 
1 1 1   -8    4   30 o  140.602   7.1920  228.673   23.104   0.0000   0.0000  228.673   23.104  ?   ?   140.602   7.1920 0.000000 7.192004 
1 1 1   -8    4   31 o  133.642   7.0434  206.850   21.502   0.0000   0.0000  206.850   21.502  ?   ?   133.642   7.0434 0.000000 7.043375 
1 1 1   -8    4   32 o  125.556   7.1922  183.105   20.615   0.0000   0.0000  183.105   20.615  ?   ?   125.556   7.1922 0.000000 7.192203 
1 1 1   -8    4   33 o  217.892   8.0813  553.762   40.297   0.0000   0.0000  553.762   40.297  ?   ?   217.892   8.0813 0.000000 8.081347 
1 1 1   -8    4   34 o  108.967   7.2807  138.870   18.083   0.0000   0.0000  138.870   18.083  ?   ?   108.967   7.2807 0.000000 7.280715 
1 1 1   -8    4   35 o  110.958   7.2167  144.379   18.257   0.0000   0.0000  144.379   18.257  ?   ?   110.958   7.2167 0.000000 7.216668 
1 1 1   -8    4   36 o  129.626   13.171  208.700   38.597   0.0000   0.0000  208.700   38.597  ?   ?   129.626   13.171 0.000000 13.17131 
1 1 1   -8    4   37 o   43.840   15.385   23.458   19.130   0.0000   0.0000   23.458   19.130  ?   ?    43.840   15.385 0.000000 15.38521 
1 1 1   -8    4   38 o   49.307   9.1522   30.078   9.9644   0.0000   0.0000   30.078   9.9644  ?   ?    49.307   9.1522 0.000000 9.152200 
1 1 1   -8    4   39 o  102.943   7.3791  126.453   17.298   0.0000   0.0000  126.453   17.298  ?   ?   102.943   7.3791 0.000000 7.379076 
1 1 1   -8    4   40 o  126.955   7.5953  193.475   22.004   0.0000   0.0000  193.475   22.004  ?   ?   126.955   7.5953 0.000000 7.595324 
1 1 1   -8    4   42 f   16.102   7.3780  -3.6750   6.1515   0.0000   0.0000  -3.6750   6.1515  ?   ?    16.102   7.3780 0.000000 7.377977 
1 1 1   -8    5    1 o  584.285   14.306  3924.08  191.619  3967.97  271.224  3880.35  270.757  586.383   20.207  579.828   20.401 6.555603 28.71463 
1 1 1   -8    5    2 o  518.197   18.451  3095.70  218.835  3095.70  218.835   0.0000   0.0000  518.197   18.451  ?   ?  0.000000 18.45083 
1 1 1   -8    5    3 o  384.096   10.460  1694.48   92.015  1752.68  130.086  1636.20  130.171  390.272   14.566  377.006   15.092 13.26544 20.97428 
1 1 1   -8    5    4 o   52.045   6.7532   31.583   7.8674   27.407   11.265   35.560   10.993   47.939   10.538   54.957   9.0392 -7.018429 13.88377 
1 1 1   -8    5    5 o  254.250   11.684  743.409   67.919   0.0000   0.0000  743.409   67.919  ?   ?   254.250   11.684 0.000000 11.68412 
1 1 1   -8    5    6 o  998.231   23.098 11467.23  528.573 11625.20  747.611 11309.35  747.418  1002.60   32.570  988.753   33.021 13.85016 46.38108 
1 1 1   -8    5    7 o  289.490   8.8144  961.964   58.428  978.063   82.567  945.817   82.692  291.704   12.375  286.831   12.607 4.872986 17.66567 
1 1 1   -8    5    8 o  301.967   9.0244  1046.63   62.400  1056.11   87.927  1037.01   88.571  303.128   12.681  300.357   12.893 2.771729 18.08459 
1 1 1   -8    5    9 o  233.214   11.233  625.346   59.876  625.346   59.876   0.0000   0.0000  233.214   11.233  ?   ?  0.000000 11.23261 
1 1 1   -8    5   10 o  805.002   26.882  7471.39  495.391  7471.39  495.391   0.0000   0.0000  805.002   26.882  ?   ?  0.000000 26.88202 
1 1 1   -8    5   11 o  763.707   25.634  6724.29  448.150  6724.29  448.150   0.0000   0.0000  763.707   25.634  ?   ?  0.000000 25.63383 
1 1 1   -8    5   12 o  938.317   31.008 10180.11  666.086 10180.11  666.086   0.0000   0.0000  938.317   31.008  ?   ?  0.000000 31.00837 
1 1 1   -8    5   13 o  237.809   8.1031  649.370   44.111  665.836   61.956  632.443   62.817  240.614   11.263  234.455   11.725 6.158722 16.25831 
1 1 1   -8    5   14 o  775.452   18.402  6918.26  327.120  7234.82  461.431  6598.41  463.815  791.249   25.472  755.272   26.831 35.97742 36.99599 
1 1 1   -8    5   15 o  598.979   14.679  4124.49  201.557  4144.32  283.601  4104.26  286.512  599.200   20.677  596.229   20.995 2.970886 29.46718 
1 1 1   -8    5   16 o  417.616   11.073  2004.73  105.913   0.0000   0.0000  2004.73  105.913  ?   ?   417.616   11.073 0.000000 11.07276 
1 1 1   -8    5   17 o  331.042   9.6076  1259.70   72.834   0.0000   0.0000  1259.70   72.834  ?   ?   331.042   9.6076 0.000000 9.607559 
1 1 1   -8    5   18 o  226.883   7.6818  591.621   39.896   0.0000   0.0000  591.621   39.896  ?   ?   226.883   7.6818 0.000000 7.681765 
1 1 1   -8    5   19 f  272.077   8.4743  851.233   52.791   0.0000   0.0000  851.233   52.791  ?   ?   272.077   8.4743 0.000000 8.474275 
1 1 1   -8    5   20 o  188.772   7.2334  409.838   31.245   0.0000   0.0000  409.838   31.245  ?   ?   188.772   7.2334 0.000000 7.233413 
1 1 1   -8    5   21 o  404.049   10.838  1881.80  100.296   0.0000   0.0000  1881.80  100.296  ?   ?   404.049   10.838 0.000000 10.83789 
1 1 1   -8    5   22 o  180.318   11.094  376.270   45.637   0.0000   0.0000  376.270   45.637  ?   ?   180.318   11.094 0.000000 11.09391 
1 1 1   -8    5   23 o  414.454   16.286  2000.94  154.433   0.0000   0.0000  2000.94  154.433  ?   ?   414.454   16.286 0.000000 16.28585 
1 1 1   -8    5   24 o   37.486   12.105   15.787   11.847   0.0000   0.0000   15.787   11.847  ?   ?    37.486   12.105 0.000000 12.10543 
1 1 1   -8    5   26 o  292.102   8.8139  984.776   58.953   0.0000   0.0000  984.776   58.953  ?   ?   292.102   8.8139 0.000000 8.813878 
1 1 1   -8    5   27 o  132.084   6.9723  201.359   21.037   0.0000   0.0000  201.359   21.037  ?   ?   132.084   6.9723 0.000000 6.972267 
1 1 1   -8    5   28 o   88.905   8.4101   92.019   16.937   0.0000   0.0000   92.019   16.937  ?   ?    88.905   8.4101 0.000000 8.410136 
1 1 1   -8    5   29 o  166.382   9.1710  321.170   34.845   0.0000   0.0000  321.170   34.845  ?   ?   166.382   9.1710 0.000000 9.171002 
1 1 1   -8    5   30 o  114.822   8.5130  153.382   22.249   0.0000   0.0000  153.382   22.249  ?   ?   114.822   8.5130 0.000000 8.512998 
1 1 1   -8    5   31 o  156.969   7.2139  285.392   25.889   0.0000   0.0000  285.392   25.889  ?   ?   156.969   7.2139 0.000000 7.213912 
1 1 1   -8    5   32 o  328.089   9.8347  1259.35   73.886   0.0000   0.0000  1259.35   73.886  ?   ?   328.089   9.8347 0.000000 9.834702 
1 1 1   -8    5   33 o   54.289   8.5201   35.192   10.255   0.0000   0.0000   35.192   10.255  ?   ?    54.289   8.5201 0.000000 8.520071 
1 1 1   -8    5   34 o  120.595   7.1246  169.911   19.609   0.0000   0.0000  169.911   19.609  ?   ?   120.595   7.1246 0.000000 7.124574 
1 1 1   -8    5   35 o  112.522   7.1553  148.484   18.362   0.0000   0.0000  148.484   18.362  ?   ?   112.522   7.1553 0.000000 7.155267 
1 1 1   -8    5   36 o   58.069   8.0286   40.441   10.402   0.0000   0.0000   40.441   10.402  ?   ?    58.069   8.0286 0.000000 8.028597 
1 1 1   -8    5   37 o   62.047   16.416   52.194   23.707   0.0000   0.0000   52.194   23.707  ?   ?    62.047   16.416 0.000000 16.41571 
1 1 1   -8    5   38 o  109.222   14.502  155.873   35.415   0.0000   0.0000  155.873   35.415  ?   ?   109.222   14.502 0.000000 14.50204 
1 1 1   -8    5   39 o   99.268   14.565  130.463   32.160   0.0000   0.0000  130.463   32.160  ?   ?    99.268   14.565 0.000000 14.56515 
1 1 1   -8    5   40 o   56.175   8.2786   38.785   10.342   0.0000   0.0000   38.785   10.342  ?   ?    56.175   8.2786 0.000000 8.278593 
1 1 1   -8    5   41 o   14.693   6.6855  -2.6842   4.9371   0.0000   0.0000  -2.6842   4.9371  ?   ?    14.693   6.6855 0.000000 6.685462 
1 1 1   -8    6    1 o  262.782   11.858  794.553   71.248  794.553   71.248   0.0000   0.0000  262.782   11.858  ?   ?  0.000000 11.85760 
1 1 1   -8    6    2 o  358.399   9.9319  1475.15   81.523  1436.53  115.589  1513.38  114.994  353.305   14.301  362.692   13.856 -9.386414 19.91251 
1 1 1   -8    6    3 o  905.283   21.096  9436.89  437.816  9624.15  619.237  9249.71  619.093  911.717   29.667  893.604   30.265 18.11243 42.38047 
1 1 1   -8    6    4 o  134.348   9.6348  208.118   29.477   0.0000   0.0000  208.118   29.477  ?   ?   134.348   9.6348 0.000000 9.634766 
1 1 1   -8    6    5 o  631.695   15.320  4582.02  221.852  4710.23  313.777  4453.86  313.715  639.574   21.431  621.821   22.042 17.75214 30.74344 
1 1 1   -8    6    6 o  358.508   10.002  1475.34   82.121  1421.11  116.090  1529.66  116.183  351.572   14.435  364.811   13.918 -13.23880 20.05162 
1 1 1   -8    6    7 o  681.971   16.346  5339.69  255.545  5524.70  361.520  5154.93  361.271  692.776   22.795  669.062   23.591 23.71442 32.80449 
1 1 1   -8    6    8 o  683.283   16.376  5360.19  256.513  5509.08  362.707  5211.21  362.822  691.792   22.902  672.725   23.563 19.06757 32.85914 
1 1 1   -8    6    9 o  1235.73   28.296 17592.33  801.581 17479.23  1133.23 17705.58  1133.98  1227.91   40.313  1235.93   40.076 -8.014160 56.84392 
1 1 1   -8    6   10 o  584.596   20.362  3933.08  272.462  3933.08  272.462   0.0000   0.0000  584.596   20.362  ?   ?  0.000000 20.36170 
1 1 1   -8    6   11 o  1126.40   36.905 14706.89  951.680 14706.89  951.680   0.0000   0.0000  1126.40   36.905  ?   ?  0.000000 36.90515 
1 1 1   -8    6   12 o  417.803   15.709  2007.87  150.187  2007.87  150.187   0.0000   0.0000  417.803   15.709  ?   ?  0.000000 15.70854 
1 1 1   -8    6   13 o  587.921   20.481  3983.27  275.612  3983.27  275.612   0.0000   0.0000  587.921   20.481  ?   ?  0.000000 20.48069 
1 1 1   -8    6   14 o  846.190   19.927  8246.70  386.547  8683.06  545.881  7807.83  547.444  865.990   27.532  820.641   29.146 45.34967 40.09356 
1 1 1   -8    6   15 o  293.340   9.0061  988.453   60.491  1124.22   84.714  847.212   86.405  312.621   11.842  271.113   13.949 41.50818 18.29801 
1 1 1   -8    6   16 o  807.527   15.502  7508.91  286.970  7778.47  497.182  7374.24  351.416  817.865   26.553  799.281   19.179 18.58398 32.75485 
1 1 1   -8    6   17 o  398.740   10.803  1828.75   98.658   0.0000   0.0000  1828.75   98.658  ?   ?   398.740   10.803 0.000000 10.80295 
1 1 1   -8    6   18 o   72.829   6.4066   61.336   10.587   0.0000   0.0000   61.336   10.587  ?   ?    72.829   6.4066 0.000000 6.406641 
1 1 1   -8    6   19 o  482.710   12.336  2685.99  136.397   0.0000   0.0000  2685.99  136.397  ?   ?   482.710   12.336 0.000000 12.33601 
1 1 1   -8    6   20 f  405.213   10.831  1891.87  100.523   0.0000   0.0000  1891.87  100.523  ?   ?   405.213   10.831 0.000000 10.83115 
1 1 1   -8    6   21 o  224.248   7.7065  578.564   39.558   0.0000   0.0000  578.564   39.558  ?   ?   224.248   7.7065 0.000000 7.706465 
1 1 1   -8    6   22 o  325.266   9.4460  1219.11   70.360   0.0000   0.0000  1219.11   70.360  ?   ?   325.266   9.4460 0.000000 9.445983 
1 1 1   -8    6   23 o  162.766   6.9229  305.049   25.773   0.0000   0.0000  305.049   25.773  ?   ?   162.766   6.9229 0.000000 6.922936 
1 1 1   -8    6   25 o  409.579   16.336  1962.82  153.076   0.0000   0.0000  1962.82  153.076  ?   ?   409.579   16.336 0.000000 16.33584 
1 1 1   -8    6   26 o  203.096   7.5998  475.592   35.321   0.0000   0.0000  475.592   35.321  ?   ?   203.096   7.5998 0.000000 7.599785 
1 1 1   -8    6   27 o  187.936   7.3699  407.386   31.690   0.0000   0.0000  407.386   31.690  ?   ?   187.936   7.3699 0.000000 7.369850 
1 1 1   -8    6   28 o   76.613   12.908   70.177   21.865   0.0000   0.0000   70.177   21.865  ?   ?    76.613   12.908 0.000000 12.90764 
1 1 1   -8    6   29 o  215.765   10.114  540.922   49.888   0.0000   0.0000  540.922   49.888  ?   ?   215.765   10.114 0.000000 10.11405 
1 1 1   -8    6   30 o   86.627   8.6236   87.723   16.898   0.0000   0.0000   87.723   16.898  ?   ?    86.627   8.6236 0.000000 8.623574 
1 1 1   -8    6   31 o  179.552   9.4978  376.227   38.955   0.0000   0.0000  376.227   38.955  ?   ?   179.552   9.4978 0.000000 9.497762 
1 1 1   -8    6   32 o  176.122   7.5878  360.629   30.564   0.0000   0.0000  360.629   30.564  ?   ?   176.122   7.5878 0.000000 7.587829 
1 1 1   -8    6   33 o  121.462   7.1802  172.000   19.904   0.0000   0.0000  172.000   19.904  ?   ?   121.462   7.1802 0.000000 7.180248 
1 1 1   -8    6   34 o   99.112   7.1433  115.028   16.121   0.0000   0.0000  115.028   16.121  ?   ?    99.112   7.1433 0.000000 7.143341 
1 1 1   -8    6   35 o  178.244   7.7131  373.190   31.442   0.0000   0.0000  373.190   31.442  ?   ?   178.244   7.7131 0.000000 7.713075 
1 1 1   -8    6   36 f   31.572   9.2695   12.119   7.1478   0.0000   0.0000   12.119   7.1478  ?   ?    31.572   9.2695 0.000000 9.269507 
1 1 1   -8    6   37 o   37.796   9.7570   17.850   8.5116   0.0000   0.0000   17.850   8.5116  ?   ?    37.796   9.7570 0.000000 9.756957 
1 1 1   -8    6   38 o   38.833   9.2135   18.860   8.0778   0.0000   0.0000   18.860   8.0778  ?   ?    38.833   9.2135 0.000000 9.213492 
1 1 1   -8    6   39 o   62.369   17.262   55.567   25.519   0.0000   0.0000   55.567   25.519  ?   ?    62.369   17.262 0.000000 17.26221 
1 1 1   -8    6   40 o   31.940   13.875   2.8249   18.892   0.0000   0.0000   2.8249   18.892  ?   ?    31.940   13.875 0.000000 13.87519 
1 1 1   -8    6   41 o   45.967   16.840   29.734   23.191   0.0000   0.0000   29.734   23.191  ?   ?    45.967   16.840 0.000000 16.84041 
1 1 1   -8    7    1 o  251.095   8.1016  723.964   46.574  771.124   66.406  678.310   65.337  258.951   11.213  242.792   11.774 16.15811 16.25908 
1 1 1   -8    7    2 o  1057.88   24.397 12902.88  591.656 13066.41  837.417 12739.90  836.040  1060.93   34.477  1047.43   34.867 13.50305 49.03428 
1 1 1   -8    7    3 o  375.273   14.464  1619.53  124.201   0.0000   0.0000  1619.53  124.201  ?   ?   375.273   14.464 0.000000 14.46411 
1 1 1   -8    7    4 o   56.984   6.5913   37.729   8.4518   48.880   12.122   27.180   11.790   64.750   8.3615   47.723   11.002 17.02657 13.81890 
1 1 1   -8    7    5 o  380.099   10.396  1658.44   90.499  1655.33  128.171  1661.53  127.799  379.460   14.762  380.177   14.691 -0.7163086 20.82693 
1 1 1   -8    7    6 o  1455.93   33.193 24462.05  1107.86 24301.44  1566.73 24622.67  1566.76  1445.36   47.349  1455.03   47.033 -9.672729 66.73827 
1 1 1   -8    7    7 o  235.534   8.0302  636.870   43.296  702.530   61.207  571.112   61.252  247.246   10.825  222.795   12.037 24.45125 16.18883 
1 1 1   -8    7    8 o  1079.50   24.874 13408.63  615.566 13128.94  870.572 13688.29  870.512  1065.43   35.694  1088.12   34.943 -22.68506 49.95080 
1 1 1   -8    7    9 o  530.565   13.290  3232.41  161.512  3244.74  228.339  3220.07  228.488  531.103   18.784  529.069   18.869 2.034180 26.62467 
1 1 1   -8    7   10 o  484.277   12.388  2692.90  137.421  2770.40  194.198  2615.17  194.486  490.797   17.287  476.780   17.825 14.01718 24.83114 
1 1 1   -8    7   11 o  158.182   10.108  288.208   36.462  288.208   36.462   0.0000   0.0000  158.182   10.108  ?   ?  0.000000 10.10794 
1 1 1   -8    7   13 o  598.990   20.837  4137.03  285.692  4137.03  285.692   0.0000   0.0000  598.990   20.837  ?   ?  0.000000 20.83731 
1 1 1   -8    7   14 o  725.196   24.619  6084.29  408.699  6084.29  408.699   0.0000   0.0000  725.196   24.619  ?   ?  0.000000 24.61948 
1 1 1   -8    7   15 o  288.300   12.524  957.044   82.574  957.044   82.574   0.0000   0.0000  288.300   12.524  ?   ?  0.000000 12.52385 
1 1 1   -8    7   16 o  374.836   10.460  1615.43   89.798  1853.19  126.022  1370.18  127.988  401.066   13.727  344.410   16.256 56.65591 21.27660 
1 1 1   -8    7   17 o  309.205   9.2314  1099.23   65.362   0.0000   0.0000  1099.23   65.362  ?   ?   309.205   9.2314 0.000000 9.231359 
1 1 1   -8    7   18 o  574.562   14.195  3806.87  186.968   0.0000   0.0000  3806.87  186.968  ?   ?   574.562   14.195 0.000000 14.19483 
1 1 1   -8    7   19 o  724.797   17.174  6083.75  285.358   0.0000   0.0000  6083.75  285.358  ?   ?   724.797   17.174 0.000000 17.17408 
1 1 1   -8    7   20 o  314.175   9.2916  1136.26   66.847   0.0000   0.0000  1136.26   66.847  ?   ?   314.175   9.2916 0.000000 9.291615 
1 1 1   -8    7   21 o  346.633   9.7732  1384.24   77.584   0.0000   0.0000  1384.24   77.584  ?   ?   346.633   9.7732 0.000000 9.773223 
1 1 1   -8    7   22 o  425.207   11.292  2087.71  109.970   0.0000   0.0000  2087.71  109.970  ?   ?   425.207   11.292 0.000000 11.29170 
1 1 1   -8    7   23 o  109.718   10.632  140.192   26.407   0.0000   0.0000  140.192   26.407  ?   ?   109.718   10.632 0.000000 10.63190 
1 1 1   -8    7   24 o  153.752   6.7622  272.313   23.776   0.0000   0.0000  272.313   23.776  ?   ?   153.752   6.7622 0.000000 6.762233 
1 1 1   -8    7   25 o  193.492   11.581  434.870   51.134   0.0000   0.0000  434.870   51.134  ?   ?   193.492   11.581 0.000000 11.58087 
1 1 1   -8    7   26 o  229.116   12.274  610.649   64.233   0.0000   0.0000  610.649   64.233  ?   ?   229.116   12.274 0.000000 12.27411 
1 1 1   -8    7   27 o  214.236   7.7765  529.645   38.129   0.0000   0.0000  529.645   38.129  ?   ?   214.236   7.7765 0.000000 7.776545 
1 1 1   -8    7   28 o  115.591   6.7983  154.399   17.935   0.0000   0.0000  154.399   17.935  ?   ?   115.591   6.7983 0.000000 6.798254 
1 1 1   -8    7   29 o  248.300   10.884  718.019   61.802   0.0000   0.0000  718.019   61.802  ?   ?   248.300   10.884 0.000000 10.88396 
1 1 1   -8    7   30 o  245.957   8.4218  701.325   47.416   0.0000   0.0000  701.325   47.416  ?   ?   245.957   8.4218 0.000000 8.421793 
1 1 1   -8    7   31 o  196.813   9.8507  452.899   44.303   0.0000   0.0000  452.899   44.303  ?   ?   196.813   9.8507 0.000000 9.850673 
1 1 1   -8    7   32 o  103.791   8.6859  126.449   20.477   0.0000   0.0000  126.449   20.477  ?   ?   103.791   8.6859 0.000000 8.685872 
1 1 1   -8    7   33 o   27.210   9.3131   8.0317   6.9900   0.0000   0.0000   8.0317   6.9900  ?   ?    27.210   9.3131 0.000000 9.313131 
1 1 1   -8    7   34 o  115.291   13.168  162.910   34.179   0.0000   0.0000  162.910   34.179  ?   ?   115.291   13.168 0.000000 13.16772 
1 1 1   -8    7   35 o   34.657   9.2601   14.732   7.4972   0.0000   0.0000   14.732   7.4972  ?   ?    34.657   9.2601 0.000000 9.260094 
1 1 1   -8    7   36 o   45.355   9.0542   25.278   9.0841   0.0000   0.0000   25.278   9.0841  ?   ?    45.355   9.0542 0.000000 9.054227 
1 1 1   -8    7   37 o   53.557   8.2517   34.813   9.8062   0.0000   0.0000   34.813   9.8062  ?   ?    53.557   8.2517 0.000000 8.251651 
1 1 1   -8    7   38 o   66.530   7.8041   53.263   11.677   0.0000   0.0000   53.263   11.677  ?   ?    66.530   7.8041 0.000000 7.804136 
1 1 1   -8    7   39 o   63.658   8.0090   49.159   11.430   0.0000   0.0000   49.159   11.430  ?   ?    63.658   8.0090 0.000000 8.008989 
1 1 1   -8    7   40 o   31.970   9.9555   12.769   8.0760   0.0000   0.0000   12.769   8.0760  ?   ?    31.970   9.9555 0.000000 9.955491 
1 1 1   -8    8    1 o  885.511   29.379  9068.92  595.570  9068.92  595.570   0.0000   0.0000  885.511   29.379  ?   ?  0.000000 29.37927 
1 1 1   -8    8    2 o  1516.33   49.504 26909.80  1718.50   0.0000   0.0000 26909.80  1718.50  ?   ?   1516.33   49.504 0.000000 49.50386 
1 1 1   -8    8    3 o  591.402   14.420  4015.05  195.505  4135.41  277.118  3895.77  275.857  599.430   20.195  581.720   20.719 17.71033 28.93291 
1 1 1   -8    8    4 o  575.804   14.124  3805.27  186.432  3748.16  264.089  3862.00  263.222  570.721   20.217  579.375   19.847 -8.653503 28.33097 
1 1 1   -8    8    5 o  788.701   18.587  7145.17  336.070  6872.89  475.763  7416.34  474.789  772.169   26.918  802.325   25.847 -30.15588 37.31853 
1 1 1   -8    8    6 o  258.346   8.3458  766.139   49.363  772.005   70.123  760.377   69.500  259.144   11.835  257.182   11.820 1.962097 16.72651 
1 1 1   -8    8    7 o  1350.33   30.835 21022.71  954.528 21750.84  1350.01 20294.82  1349.80  1369.08   43.067  1321.83   44.608 47.25366 62.00585 
1 1 1   -8    8    8 o  521.733   13.135  3125.55  156.975  3093.54  221.893  3157.63  222.100  518.586   18.695  523.954   18.520 -5.368530 26.31551 
1 1 1   -8    8    9 o  234.564   8.0669  631.687   43.313  658.087   61.297  605.360   61.212  239.244   11.207  229.406   11.678 9.838104 16.18575 
1 1 1   -8    8   10 o  608.854   14.872  4256.32  207.579  4204.32  293.415  4308.43  293.706  604.223   21.216  611.699   20.976 -7.476013 29.83449 
1 1 1   -8    8   11 o  283.372   12.463  923.446   80.766  923.446   80.766   0.0000   0.0000  283.372   12.463  ?   ?  0.000000 12.46344 
1 1 1   -8    8   12 o  591.077   20.625  4026.75  279.040  4026.75  279.040   0.0000   0.0000  591.077   20.625  ?   ?  0.000000 20.62480 
1 1 1   -8    8   13 o  126.161   9.8319  183.762   28.211  183.762   28.211   0.0000   0.0000  126.161   9.8319  ?   ?  0.000000 9.831867 
1 1 1   -8    8   14 o  287.375   12.569  950.707   82.604  950.707   82.604   0.0000   0.0000  287.375   12.569  ?   ?  0.000000 12.56918 
1 1 1   -8    8   15 o  358.140   14.296  1478.26  117.136  1478.26  117.136   0.0000   0.0000  358.140   14.296  ?   ?  0.000000 14.29592 
1 1 1   -8    8   16 o  674.838   16.317  5252.21  252.423  5183.39  355.747  5322.00  358.226  667.897   23.270  676.837   23.121 -8.940125 32.80377 
1 1 1   -8    8   17 o  654.554   15.988  4945.59  239.899  5220.08  337.898  4666.60  340.655  670.019   22.029  632.828   23.523 37.19055 32.22705 
1 1 1   -8    8   18 o  484.367   12.323  2704.05  136.720   0.0000   0.0000  2704.05  136.720  ?   ?   484.367   12.323 0.000000 12.32280 
1 1 1   -8    8   19 o  181.671   7.3116  379.662   30.388   0.0000   0.0000  379.662   30.388  ?   ?   181.671   7.3116 0.000000 7.311578 
1 1 1   -8    8   20 o  285.692   8.5045  939.199   55.637   0.0000   0.0000  939.199   55.637  ?   ?   285.692   8.5045 0.000000 8.504532 
1 1 1   -8    8   21 o  317.262   9.3584  1159.56   67.990   0.0000   0.0000  1159.56   67.990  ?   ?   317.262   9.3584 0.000000 9.358406 
1 1 1   -8    8   22 o  555.531   14.065  3578.08  178.977   0.0000   0.0000  3578.08  178.977  ?   ?   555.531   14.065 0.000000 14.06501 
1 1 1   -8    8   23 o  349.388   13.351  1416.70  106.739   0.0000   0.0000  1416.70  106.739  ?   ?   349.388   13.351 0.000000 13.35104 
1 1 1   -8    8   24 o  155.079   6.8838  277.099   24.412   0.0000   0.0000  277.099   24.412  ?   ?   155.079   6.8838 0.000000 6.883803 
1 1 1   -8    8   25 o  160.982   11.171  301.216   40.969   0.0000   0.0000  301.216   40.969  ?   ?   160.982   11.171 0.000000 11.17062 
1 1 1   -8    8   26 o   53.747   12.751   34.883   15.473   0.0000   0.0000   34.883   15.473  ?   ?    53.747   12.751 0.000000 12.75106 
1 1 1   -8    8   27 o   65.915   12.150   52.031   17.684   0.0000   0.0000   52.031   17.684  ?   ?    65.915   12.150 0.000000 12.15033 
1 1 1   -8    8   28 o  254.531   13.148  757.965   76.461   0.0000   0.0000  757.965   76.461  ?   ?   254.531   13.148 0.000000 13.14841 
1 1 1   -8    8   29 o  221.142   8.0312  565.851   40.647   0.0000   0.0000  565.851   40.647  ?   ?   221.142   8.0312 0.000000 8.031245 
1 1 1   -8    8   30 o  163.855   7.3806  310.949   27.653   0.0000   0.0000  310.949   27.653  ?   ?   163.855   7.3806 0.000000 7.380634 
1 1 1   -8    8   31 o   81.871   7.1130   78.152   13.218   0.0000   0.0000   78.152   13.218  ?   ?    81.871   7.1130 0.000000 7.112953 
1 1 1   -8    8   32 o  145.564   9.0110  248.543   29.922   0.0000   0.0000  248.543   29.922  ?   ?   145.564   9.0110 0.000000 9.010962 
1 1 1   -8    8   33 o   37.368   9.9786   17.047   8.7090   0.0000   0.0000   17.047   8.7090  ?   ?    37.368   9.9786 0.000000 9.978637 
1 1 1   -8    8   34 o   60.935   9.1012   44.666   12.324   0.0000   0.0000   44.666   12.324  ?   ?    60.935   9.1012 0.000000 9.101176 
1 1 1   -8    8   35 o   65.536   15.007   55.616   22.059   0.0000   0.0000   55.616   22.059  ?   ?    65.536   15.007 0.000000 15.00691 
1 1 1   -8    8   36 o   65.885   7.6799   51.820   11.382   0.0000   0.0000   51.820   11.382  ?   ?    65.885   7.6799 0.000000 7.679864 
1 1 1   -8    8   37 o   86.993   7.2099   89.851   14.250   0.0000   0.0000   89.851   14.250  ?   ?    86.993   7.2099 0.000000 7.209920 
1 1 1   -8    8   38 o   43.152   9.0045   23.149   8.6190   0.0000   0.0000   23.149   8.6190  ?   ?    43.152   9.0045 0.000000 9.004458 
1 1 1   -8    8   39 o   55.534   8.1378   37.686   10.053   0.0000   0.0000   37.686   10.053  ?   ?    55.534   8.1378 0.000000 8.137789 
1 1 1   -8    9    2 o  757.837   25.446  6619.74  441.447  6619.74  441.447   0.0000   0.0000  757.837   25.446  ?   ?  0.000000 25.44603 
1 1 1   -8    9    3 o  766.297   25.725  6766.57  451.265  6766.57  451.265   0.0000   0.0000  766.297   25.725  ?   ?  0.000000 25.72480 
1 1 1   -8    9    4 o  835.498   19.581  8019.83  375.034  7681.63  531.015  8356.41  529.744  816.160   28.425  851.512   27.173 -35.35175 39.32325 
1 1 1   -8    9    5 o  1249.98   28.597 17997.01  819.452 17735.72  1159.44 18257.79  1158.32  1237.06   40.941  1255.36   40.302 -18.30701 57.44899 
1 1 1   -8    9    6 o  1420.98   32.392 23293.43  1055.18 23345.03  1492.98 23241.95  1491.53  1417.23   46.014  1414.07   46.073 3.160400 65.11518 
1 1 1   -8    9    7 o  283.070   8.7383  919.781   56.637  888.505   80.644  950.223   79.562  277.984   12.688  287.535   12.097 -9.550995 17.53087 
1 1 1   -8    9    8 o  749.309   17.771  6449.69  305.261  6603.65  432.004  6296.15  431.406  756.998   24.928  739.052   25.501 17.94659 35.66121 
1 1 1   -8    9    9 o  1157.11   26.611 15428.49  705.878 14929.18  998.307 15927.72  998.217  1134.35   38.446  1172.16   37.195 -37.81165 53.49356 
1 1 1   -8    9   10 o  563.142   13.973  3641.01  180.387  3732.66  255.010  3549.23  255.201  569.402   19.565  555.152   20.086 14.25055 28.03989 
1 1 1   -8    9   11 o  343.592   9.8322  1355.56   77.366  1395.75  109.302  1315.21  109.521  348.368   13.713  338.113   14.161 10.25464 19.71273 
1 1 1   -8    9   12 o  822.831   27.605  7837.19  519.970  7837.19  519.970   0.0000   0.0000  822.831   27.605  ?   ?  0.000000 27.60476 
1 1 1   -8    9   13 o  201.179   10.865  466.035   49.923  466.035   49.923   0.0000   0.0000  201.179   10.865  ?   ?  0.000000 10.86520 
1 1 1   -8    9   14 o  200.941   10.882  465.132   49.942  465.132   49.942   0.0000   0.0000  200.941   10.882  ?   ?  0.000000 10.88240 
1 1 1   -8    9   15 o  249.295   11.825  716.082   67.385  716.082   67.385   0.0000   0.0000  249.295   11.825  ?   ?  0.000000 11.82463 
1 1 1   -8    9   16 o  619.133   21.602  4451.37  306.130  4451.37  306.130   0.0000   0.0000  619.133   21.602  ?   ?  0.000000 21.60173 
1 1 1   -8    9   17 o  138.031   7.0730  219.283   22.306  205.867   31.135  233.432   31.974  133.417   10.258  142.161   9.8725 -8.744034 14.23733 
1 1 1   -8    9   18 o  310.142   9.0624  1106.59   64.363   0.0000   0.0000  1106.59   64.363  ?   ?   310.142   9.0624 0.000000 9.062439 
1 1 1   -8    9   19 f  441.832   11.474  2250.60  116.122   0.0000   0.0000  2250.60  116.122  ?   ?   441.832   11.474 0.000000 11.47425 
1 1 1   -8    9   20 o  493.460   12.765  2812.88  144.284   0.0000   0.0000  2812.88  144.284  ?   ?   493.460   12.765 0.000000 12.76531 
1 1 1   -8    9   21 o   97.825   6.4764  110.403   14.442   0.0000   0.0000  110.403   14.442  ?   ?    97.825   6.4764 0.000000 6.476361 
1 1 1   -8    9   23 o  314.308   9.4889  1139.95   68.293   0.0000   0.0000  1139.95   68.293  ?   ?   314.308   9.4889 0.000000 9.488901 
1 1 1   -8    9   24 o  250.053   8.1342  720.803   46.566   0.0000   0.0000  720.803   46.566  ?   ?   250.053   8.1342 0.000000 8.134242 
1 1 1   -8    9   25 o  306.784   9.0536  1086.48   63.603   0.0000   0.0000  1086.48   63.603  ?   ?   306.784   9.0536 0.000000 9.053582 
1 1 1   -8    9   26 o  182.024   7.2625  382.096   30.244   0.0000   0.0000  382.096   30.244  ?   ?   182.024   7.2625 0.000000 7.262501 
1 1 1   -8    9   27 o  125.413   7.0302  181.711   20.131   0.0000   0.0000  181.711   20.131  ?   ?   125.413   7.0302 0.000000 7.030237 
1 1 1   -8    9   28 o  130.176   11.828  198.797   34.914   0.0000   0.0000  198.797   34.914  ?   ?   130.176   11.828 0.000000 11.82845 
1 1 1   -8    9   29 o  158.600   11.978  295.434   43.228   0.0000   0.0000  295.434   43.228  ?   ?   158.600   11.978 0.000000 11.97795 
1 1 1   -8    9   30 o  138.558   7.0446  222.434   22.303   0.0000   0.0000  222.434   22.303  ?   ?   138.558   7.0446 0.000000 7.044572 
1 1 1   -8    9   31 o  316.207   9.6542  1169.55   69.900   0.0000   0.0000  1169.55   69.900  ?   ?   316.207   9.6542 0.000000 9.654227 
1 1 1   -8    9   32 f   31.651   9.2706   11.957   7.1568   0.0000   0.0000   11.957   7.1568  ?   ?    31.651   9.2706 0.000000 9.270598 
1 1 1   -8    9   33 o  117.957   7.0404  162.484   18.951   0.0000   0.0000  162.484   18.951  ?   ?   117.957   7.0404 0.000000 7.040357 
1 1 1   -8    9   34 o   33.033   9.7511   13.180   7.8919   0.0000   0.0000   13.180   7.8919  ?   ?    33.033   9.7511 0.000000 9.751149 
1 1 1   -8    9   35 o  146.620   9.1059  256.184   30.456   0.0000   0.0000  256.184   30.456  ?   ?   146.620   9.1059 0.000000 9.105916 
1 1 1   -8    9   36 o  171.968   9.6155  355.917   37.756   0.0000   0.0000  355.917   37.756  ?   ?   171.968   9.6155 0.000000 9.615467 
1 1 1   -8    9   37 o   82.992   7.1751   81.838   13.517   0.0000   0.0000   81.838   13.517  ?   ?    82.992   7.1751 0.000000 7.175116 
1 1 1   -8    9   38 o   24.820   8.8899   6.5107   6.4153   0.0000   0.0000   6.5107   6.4153  ?   ?    24.820   8.8899 0.000000 8.889941 
1 1 1   -8   10    1 o  721.597   24.282  5997.85  401.100  5997.85  401.100   0.0000   0.0000  721.597   24.282  ?   ?  0.000000 24.28163 
1 1 1   -8   10    2 o  844.352   28.034  8220.33  541.890  8220.33  541.890   0.0000   0.0000  844.352   28.034  ?   ?  0.000000 28.03439 
1 1 1   -8   10    3 o  936.724   30.909 10125.90  662.826 10125.90  662.826   0.0000   0.0000  936.724   30.909  ?   ?  0.000000 30.90894 
1 1 1   -8   10    4 o  670.173   22.858  5170.09  350.667  5170.09  350.667   0.0000   0.0000  670.173   22.858  ?   ?  0.000000 22.85835 
1 1 1   -8   10    5 o  980.796   32.290 11108.86  725.019 11108.86  725.019   0.0000   0.0000  980.796   32.290  ?   ?  0.000000 32.28970 
1 1 1   -8   10    6 o  119.556   6.6082  164.384   18.041  174.588   25.825  154.658   25.214  123.038   9.2230  115.728   9.5900 7.309563 13.30535 
1 1 1   -8   10    7 o  477.338   12.188  2616.06  133.266  2789.78  189.340  2445.52  187.604  492.582   16.792  461.060   17.783 31.52164 24.45808 
1 1 1   -8   10    8 o  429.880   11.333  2121.68  111.585  2122.44  158.624  2120.94  156.999  429.594   16.136  429.457   15.975 0.1375427 22.70577 
1 1 1   -8   10    9 o  750.829   17.812  6478.80  306.578  6518.02  434.164  6439.79  432.973  751.689   25.231  747.143   25.315 4.546082 35.74167 
1 1 1   -8   10   10 o  471.852   12.190  2557.29  131.750  2450.51  186.666  2663.30  185.981  461.356   17.682  481.088   16.890 -19.73206 24.45237 
1 1 1   -8   10   11 o  583.570   14.396  3912.44  192.592  4056.86  272.376  3768.03  272.356  593.272   20.056  571.614   20.819 21.65839 28.90800 
1 1 1   -8   10   12 o  598.978   14.732  4124.31  202.289  4222.15  285.896  4026.22  286.265  604.851   20.649  590.528   21.180 14.32257 29.58016 
1 1 1   -8   10   13 o  603.826   21.107  4215.02  291.727  4215.02  291.727   0.0000   0.0000  603.826   21.107  ?   ?  0.000000 21.10736 
1 1 1   -8   10   14 o  420.348   15.959  2038.51  153.507  2038.51  153.507   0.0000   0.0000  420.348   15.959  ?   ?  0.000000 15.95918 
1 1 1   -8   10   15 o  187.623   10.738  405.923   45.992  405.923   45.992   0.0000   0.0000  187.623   10.738  ?   ?  0.000000 10.73780 
1 1 1   -8   10   16 o  345.250   14.082  1376.13  111.219  1376.13  111.219   0.0000   0.0000  345.250   14.082  ?   ?  0.000000 14.08179 
1 1 1   -8   10   17 o  314.030   13.279  1138.81   95.377  1138.81   95.377   0.0000   0.0000  314.030   13.279  ?   ?  0.000000 13.27869 
1 1 1   -8   10   18 o  332.886   9.7650  1275.73   74.439  1379.70  104.485  1168.57  106.077  345.581   13.213  317.717   14.603 27.86371 19.69359 
1 1 1   -8   10   19 o  323.210   9.4272  1202.81   69.775   0.0000   0.0000  1202.81   69.775  ?   ?   323.210   9.4272 0.000000 9.427185 
1 1 1   -8   10   20 o  433.581   11.449  2169.63  113.697   0.0000   0.0000  2169.63  113.697  ?   ?   433.581   11.449 0.000000 11.44883 
1 1 1   -8   10   22 o  272.963   8.5813  858.683   53.631   0.0000   0.0000  858.683   53.631  ?   ?   272.963   8.5813 0.000000 8.581281 
1 1 1   -8   10   23 o  514.677   13.341  3074.34  157.272   0.0000   0.0000  3074.34  157.272  ?   ?   514.677   13.341 0.000000 13.34090 
1 1 1   -8   10   24 o  190.845   7.2980  419.692   31.870   0.0000   0.0000  419.692   31.870  ?   ?   190.845   7.2980 0.000000 7.298007 
1 1 1   -8   10   25 o  210.128   7.9382  509.361   38.170   0.0000   0.0000  509.361   38.170  ?   ?   210.128   7.9382 0.000000 7.938246 
1 1 1   -8   10   26 o  204.917   7.7311  484.571   36.252   0.0000   0.0000  484.571   36.252  ?   ?   204.917   7.7311 0.000000 7.731097 
1 1 1   -8   10   27 o  154.274   7.2135  274.818   25.441   0.0000   0.0000  274.818   25.441  ?   ?   154.274   7.2135 0.000000 7.213505 
1 1 1   -8   10   28 o  213.270   7.7851  525.820   37.998   0.0000   0.0000  525.820   37.998  ?   ?   213.270   7.7851 0.000000 7.785080 
1 1 1   -8   10   29 o   90.442   12.493   97.549   25.211   0.0000   0.0000   97.549   25.211  ?   ?    90.442   12.493 0.000000 12.49278 
1 1 1   -8   10   30 o  150.163   11.941  266.651   40.766   0.0000   0.0000  266.651   40.766  ?   ?   150.163   11.941 0.000000 11.94063 
1 1 1   -8   10   32 o  129.412   12.399  201.584   36.334   0.0000   0.0000  201.584   36.334  ?   ?   129.412   12.399 0.000000 12.39878 
1 1 1   -8   10   33 o   61.995   8.8499   46.008   12.221   0.0000   0.0000   46.008   12.221  ?   ?    61.995   8.8499 0.000000 8.849885 
1 1 1   -8   10   34 o   62.861   7.4785   46.867   10.566   0.0000   0.0000   46.867   10.566  ?   ?    62.861   7.4785 0.000000 7.478494 
1 1 1   -8   10   35 o   99.650   7.0062  116.896   15.903   0.0000   0.0000  116.896   15.903  ?   ?    99.650   7.0062 0.000000 7.006187 
1 1 1   -8   10   36 o   66.033   8.9504   52.901   13.200   0.0000   0.0000   52.901   13.200  ?   ?    66.033   8.9504 0.000000 8.950430 
1 1 1   -8   10   37 o   43.322   9.6118   23.460   9.2960   0.0000   0.0000   23.460   9.2960  ?   ?    43.322   9.6118 0.000000 9.611766 
1 1 1   -8   11    1 o  151.102   6.6181  262.275   22.869  280.713   32.841  244.916   31.865  156.183   9.2132  145.821   9.5854 10.36177 13.29522 
1 1 1   -8   11    2 o  316.690   12.961  1152.65   93.897  1152.65   93.897   0.0000   0.0000  316.690   12.961  ?   ?  0.000000 12.96099 
1 1 1   -8   11    3 o  393.695   14.995  1781.59  135.083  1781.59  135.083   0.0000   0.0000  393.695   14.995  ?   ?  0.000000 14.99471 
1 1 1   -8   11    4 o  1136.49   37.169 14948.33  967.071 14948.33  967.071   0.0000   0.0000  1136.49   37.169  ?   ?  0.000000 37.16862 
1 1 1   -8   11    5 o  677.057   23.077  5278.76  357.664  5278.76  357.664   0.0000   0.0000  677.057   23.077  ?   ?  0.000000 23.07737 
1 1 1   -8   11    6 o  658.875   22.539  4999.32  339.929  4999.32  339.929   0.0000   0.0000  658.875   22.539  ?   ?  0.000000 22.53854 
1 1 1   -8   11    7 o  1452.66   47.410 24619.56  1576.71 24619.56  1576.71   0.0000   0.0000  1452.66   47.410  ?   ?  0.000000 47.41027 
1 1 1   -8   11    8 o  1248.07   28.643 17976.00  819.512 17710.97  1160.04 18240.06  1157.90  1233.79   41.071  1252.41   40.383 -18.62024 57.59866 
1 1 1   -8   11    9 o  451.118   11.723  2337.22  121.132  2438.63  172.247  2238.00  170.381  460.388   16.346  440.961   16.886 19.42694 23.50182 
1 1 1   -8   11   10 o  708.634   16.965  5773.84  275.599  5619.41  390.584  5926.97  388.932  697.504   24.465  716.524   23.711 -19.02069 34.06931 
1 1 1   -8   11   11 o  368.685   10.252  1561.36   86.562  1611.29  123.115  1512.54  121.732  374.158   14.380  362.462   14.681 11.69614 20.55019 
1 1 1   -8   11   12 o   66.419   7.2569   51.210   10.870   69.807   15.811   34.544   14.968   77.461   9.0758   53.762   12.398 23.69903 15.36487 
1 1 1   -8   11   13 o  845.315   19.955  8252.82  386.694  8096.31  546.944  8409.25  546.792  833.447   28.669  849.690   28.110 -16.24274 40.15079 
1 1 1   -8   11   14 o  141.841   10.159  232.324   32.813  232.324   32.813   0.0000   0.0000  141.841   10.159  ?   ?  0.000000 10.15867 
1 1 1   -8   11   15 o  208.936   11.130  503.438   53.116  503.438   53.116   0.0000   0.0000  208.936   11.130  ?   ?  0.000000 11.12963 
1 1 1   -8   11   16 o  392.724   15.336  1783.27  137.803  1783.27  137.803   0.0000   0.0000  392.724   15.336  ?   ?  0.000000 15.33589 
1 1 1   -8   11   17 o  156.386   10.365  282.606   36.948  282.606   36.948   0.0000   0.0000  156.386   10.365  ?   ?  0.000000 10.36455 
1 1 1   -8   11   18 o  671.195   23.372  5280.50  359.072  5280.50  359.072   0.0000   0.0000  671.195   23.372  ?   ?  0.000000 23.37207 
1 1 1   -8   11   19 o  338.070   13.265  1322.18  102.603   0.0000   0.0000  1322.18  102.603  ?   ?   338.070   13.265 0.000000 13.26472 
1 1 1   -8   11   21 o  124.300   6.5093  178.011   18.484   0.0000   0.0000  178.011   18.484  ?   ?   124.300   6.5093 0.000000 6.509277 
1 1 1   -8   11   22 o   81.472   6.3584   76.739   11.782   0.0000   0.0000   76.739   11.782  ?   ?    81.472   6.3584 0.000000 6.358363 
1 1 1   -8   11   23 o   64.892   6.1678   48.827   9.0652   0.0000   0.0000   48.827   9.0652  ?   ?    64.892   6.1678 0.000000 6.167840 
1 1 1   -8   11   24 o  521.908   13.448  3166.38  160.768   0.0000   0.0000  3166.38  160.768  ?   ?   521.908   13.448 0.000000 13.44830 
1 1 1   -8   11   25 o  160.574   7.0461  297.332   25.874   0.0000   0.0000  297.332   25.874  ?   ?   160.574   7.0461 0.000000 7.046054 
1 1 1   -8   11   26 o   84.902   11.712   85.204   22.189   0.0000   0.0000   85.204   22.189  ?   ?    84.902   11.712 0.000000 11.71178 
1 1 1   -8   11   27 o  331.438   9.8931  1273.39   75.084   0.0000   0.0000  1273.39   75.084  ?   ?   331.438   9.8931 0.000000 9.893090 
1 1 1   -8   11   28 o  113.302   6.8347  148.552   17.670   0.0000   0.0000  148.552   17.670  ?   ?   113.302   6.8347 0.000000 6.834703 
1 1 1   -8   11   29 o   80.528   7.0270   75.464   12.842   0.0000   0.0000   75.464   12.842  ?   ?    80.528   7.0270 0.000000 7.026959 
1 1 1   -8   11   30 o   31.176   9.0149   11.565   6.8064   0.0000   0.0000   11.565   6.8064  ?   ?    31.176   9.0149 0.000000 9.014895 
1 1 1   -8   11   31 o   57.718   13.741   41.422   17.919   0.0000   0.0000   41.422   17.919  ?   ?    57.718   13.741 0.000000 13.74099 
1 1 1   -8   11   32 o   83.391   13.027   85.321   24.089   0.0000   0.0000   85.321   24.089  ?   ?    83.391   13.027 0.000000 13.02676 
1 1 1   -8   11   33 o   83.587   12.915   86.289   23.950   0.0000   0.0000   86.289   23.950  ?   ?    83.587   12.915 0.000000 12.91464 
1 1 1   -8   11   34 o   83.054   6.9826   81.164   13.172   0.0000   0.0000   81.164   13.172  ?   ?    83.054   6.9826 0.000000 6.982561 
1 1 1   -8   11   35 o   83.346   7.0737   82.061   13.388   0.0000   0.0000   82.061   13.388  ?   ?    83.346   7.0737 0.000000 7.073704 
1 1 1   -8   11   36 o   25.910   8.8732   7.4853   6.3454   0.0000   0.0000   7.4853   6.3454  ?   ?    25.910   8.8732 0.000000 8.873165 
1 1 1   -8   11   37 o   61.470   7.4952   45.336   10.344   0.0000   0.0000   45.336   10.344  ?   ?    61.470   7.4952 0.000000 7.495236 
1 1 1   -8   12    1 o  1296.91   29.625 19382.57  880.787 18903.80  1246.89 19859.39  1244.35  1276.46   42.671  1308.78   41.527 -32.31372 59.54244 
1 1 1   -8   12    2 o  495.415   12.416  2817.71  140.903  2798.98  200.327  2836.05  198.224  493.358   17.741  496.645   17.438 -3.287262 24.87612 
1 1 1   -8   12    3 o  576.812   14.067  3818.48  186.016  3805.34  264.041  3831.43  262.101  575.093   20.059  577.088   19.841 -1.994141 28.21399 
1 1 1   -8   12    4 f  544.495   19.184  3410.88  239.092  3410.88  239.092   0.0000   0.0000  544.495   19.184  ?   ?  0.000000 19.18448 
1 1 1   -8   12    5 o  1160.89   37.995 15622.32  1009.79 15622.32  1009.79   0.0000   0.0000  1160.89   37.995  ?   ?  0.000000 37.99471 
1 1 1   -8   12    6 o  1071.71   35.203 13303.96  863.718 13303.96  863.718   0.0000   0.0000  1071.71   35.203  ?   ?  0.000000 35.20348 
1 1 1   -8   12    7 o  596.785   20.754  4102.04  283.499  4102.04  283.499   0.0000   0.0000  596.785   20.754  ?   ?  0.000000 20.75373 
1 1 1   -8   12    8 o  224.837   11.313  581.602   58.123  581.602   58.123   0.0000   0.0000  224.837   11.313  ?   ?  0.000000 11.31292 
1 1 1   -8   12    9 o  450.018   11.705  2326.29  120.647  2405.25  171.820  2249.50  169.447  457.125   16.423  442.019   16.753 15.10614 23.45966 
1 1 1   -8   12   10 o  187.583   7.3936  404.235   31.732  517.271   45.746  299.406   44.054  212.105   9.4317  161.026   12.021 51.07877 15.27921 
1 1 1   -8   12   11 o  198.189   7.5684  451.279   34.323  495.331   49.265  409.727   47.846  207.448   10.392  188.560   11.118 18.88814 15.21881 
1 1 1   -8   12   12 o  149.471   7.0871  256.897   24.215  285.659   34.873  230.117   33.650  157.431   9.7100  141.161   10.473 16.27017 14.28193 
1 1 1   -8   12   13 o  286.343   8.8809  942.347   58.226  1013.31   82.997  873.578   81.705  296.591   12.233  275.256   12.985 21.33517 17.83989 
1 1 1   -8   12   14 o  531.644   13.442  3256.85  163.695  3156.61  231.985  3356.25  231.018  521.902   19.424  538.374   18.747 -16.47162 26.99479 
1 1 1   -8   12   15 o  151.101   10.340  263.742   35.599  263.742   35.599   0.0000   0.0000  151.101   10.340  ?   ?  0.000000 10.33957 
1 1 1   -8   12   16 o  365.164   14.681  1541.96  122.650  1541.96  122.650   0.0000   0.0000  365.164   14.681  ?   ?  0.000000 14.68137 
1 1 1   -8   12   17 o  541.651   19.545  3415.49  242.294  3415.49  242.294   0.0000   0.0000  541.651   19.545  ?   ?  0.000000 19.54500 
1 1 1   -8   12   18 o  374.736   14.908  1627.12  127.814  1627.12  127.814   0.0000   0.0000  374.736   14.908  ?   ?  0.000000 14.90804 
1 1 1   -8   12   19 o  320.997   13.564  1193.58   99.590  1193.58   99.590   0.0000   0.0000  320.997   13.564  ?   ?  0.000000 13.56427 
1 1 1   -8   12   20 o  128.941   8.7929  192.242   25.836   0.0000   0.0000  192.242   25.836  ?   ?   128.941   8.7929 0.000000 8.792938 
1 1 1   -8   12   21 o  160.840   6.8632  297.902   25.248   0.0000   0.0000  297.902   25.248  ?   ?   160.840   6.8632 0.000000 6.863209 
1 1 1   -8   12   22 f  211.629   7.5267  515.926   36.458   0.0000   0.0000  515.926   36.458  ?   ?   211.629   7.5267 0.000000 7.526742 
1 1 1   -8   12   23 o  319.498   9.1425  1177.98   66.894   0.0000   0.0000  1177.98   66.894  ?   ?   319.498   9.1425 0.000000 9.142478 
1 1 1   -8   12   24 o  154.065   6.8704  273.611   24.204   0.0000   0.0000  273.611   24.204  ?   ?   154.065   6.8704 0.000000 6.870357 
1 1 1   -8   12   25 o  200.122   7.4715  461.948   34.217   0.0000   0.0000  461.948   34.217  ?   ?   200.122   7.4715 0.000000 7.471541 
1 1 1   -8   12   26 o  278.820   13.317  908.508   84.870   0.0000   0.0000  908.508   84.870  ?   ?   278.820   13.317 0.000000 13.31651 
1 1 1   -8   12   27 o  122.486   6.8624  173.444   19.192   0.0000   0.0000  173.444   19.192  ?   ?   122.486   6.8624 0.000000 6.862439 
1 1 1   -8   12   28 o   85.332   7.0827   84.616   13.731   0.0000   0.0000   84.616   13.731  ?   ?    85.332   7.0827 0.000000 7.082733 
1 1 1   -8   12   29 o  101.862   6.8442  120.425   15.889   0.0000   0.0000  120.425   15.889  ?   ?   101.862   6.8442 0.000000 6.844187 
1 1 1   -8   12   30 o  104.592   6.9353  127.236   16.535   0.0000   0.0000  127.236   16.535  ?   ?   104.592   6.9353 0.000000 6.935341 
1 1 1   -8   12   31 o   96.806   6.9478  109.301   15.316   0.0000   0.0000  109.301   15.316  ?   ?    96.806   6.9478 0.000000 6.947837 
1 1 1   -8   12   32 o   81.019   6.9226   76.885   12.734   0.0000   0.0000   76.885   12.734  ?   ?    81.019   6.9226 0.000000 6.922578 
1 1 1   -8   12   33 o  148.253   7.0834  257.076   24.004   0.0000   0.0000  257.076   24.004  ?   ?   148.253   7.0834 0.000000 7.083364 
1 1 1   -8   12   34 o   41.465   13.318   21.095   14.352   0.0000   0.0000   21.095   14.352  ?   ?    41.465   13.318 0.000000 13.31750 
1 1 1   -8   12   35 o  108.224   12.694  146.525   30.896   0.0000   0.0000  146.525   30.896  ?   ?   108.224   12.694 0.000000 12.69426 
1 1 1   -8   12   36 o   86.683   13.570   96.441   26.081   0.0000   0.0000   96.441   26.081  ?   ?    86.683   13.570 0.000000 13.56968 
1 1 1   -8   13    1 o  1190.84   27.149 16332.64  741.148 16704.00  1049.75 15963.54  1046.54  1200.92   38.179  1173.73   38.949 27.19385 54.54012 
1 1 1   -8   13    2 o  927.889   21.418  9899.16  455.594 10141.86  645.732  9658.59  642.891  937.320   30.090  914.558   30.707 22.76208 42.99280 
1 1 1   -8   13    3 o  266.749   8.2335  816.759   50.288  782.966   72.125  848.729   70.153  260.946   12.090  271.758   11.285 -10.81250 16.53841 
1 1 1   -8   13    4 o  913.686   21.194  9600.74  443.932  9608.47  629.265  9593.09  626.375  912.024   30.139  911.320   30.023 0.7043457 42.54100 
1 1 1   -8   13    5 o  476.959   17.335  2617.22  189.229  2617.22  189.229   0.0000   0.0000  476.959   17.335  ?   ?  0.000000 17.33528 
1 1 1   -8   13    6 o  200.774   10.803  463.850   49.539  463.850   49.539   0.0000   0.0000  200.774   10.803  ?   ?  0.000000 10.80291 
1 1 1   -8   13    7 o  1065.75   35.109 13188.46  856.598 13188.46  856.598   0.0000   0.0000  1065.75   35.109  ?   ?  0.000000 35.10876 
1 1 1   -8   13    8 o  158.553   10.216  289.676   36.933  289.676   36.933   0.0000   0.0000  158.553   10.216  ?   ?  0.000000 10.21552 
1 1 1   -8   13    9 o  694.163   23.752  5570.00  377.415  5570.00  377.415   0.0000   0.0000  694.163   23.752  ?   ?  0.000000 23.75189 
1 1 1   -8   13   10 o  314.365   13.338  1137.91   95.901  1137.91   95.901   0.0000   0.0000  314.365   13.338  ?   ?  0.000000 13.33754 
1 1 1   -8   13   11 f  677.572   16.321  5288.18  253.514  5339.77  359.756  5237.29  357.301  678.812   23.152  672.237   23.220 6.574646 32.79037 
1 1 1   -8   13   12 o  159.133   7.1405  291.164   25.982  328.816   37.576  256.669   35.966  168.920   9.7449  149.088   10.592 19.83209 14.39312 
1 1 1   -8   13   13 o  409.286   11.034  1927.36  103.437  1912.82  147.308  1941.51  145.278  406.930   15.821  410.041   15.483 -3.111755 22.13653 
1 1 1   -8   13   14 o   63.408   7.1201   46.731   10.171   37.899   15.047   54.162   13.802   56.322   12.020   68.064   9.0710 -11.74213 15.05888 
1 1 1   -8   13   15 o  205.394   11.184  486.950   52.463  486.950   52.463   0.0000   0.0000  205.394   11.184  ?   ?  0.000000 11.18423 
1 1 1   -8   13   16 o  188.844   7.6112  410.292   32.882  388.441   47.010  431.223   46.011  183.326   11.240  193.301   10.422 -9.974182 15.32792 
1 1 1   -8   13   17 o  273.742   12.596  866.241   78.833  866.241   78.833   0.0000   0.0000  273.742   12.596  ?   ?  0.000000 12.59601 
1 1 1   -8   13   18 o  101.368   10.142  119.499   23.251  119.499   23.251   0.0000   0.0000  101.368   10.142  ?   ?  0.000000 10.14151 
1 1 1   -8   13   19 o  275.982   12.590  881.993   79.446  881.993   79.446   0.0000   0.0000  275.982   12.590  ?   ?  0.000000 12.59034 
1 1 1   -8   13   20 o  251.494   11.129  731.583   64.001   0.0000   0.0000  731.583   64.001  ?   ?   251.494   11.129 0.000000 11.12852 
1 1 1   -8   13   21 o   90.954   8.3263   96.027   17.169   0.0000   0.0000   96.027   17.169  ?   ?    90.954   8.3263 0.000000 8.326312 
1 1 1   -8   13   22 o  130.098   8.6109  195.834   25.537   0.0000   0.0000  195.834   25.537  ?   ?   130.098   8.6109 0.000000 8.610931 
1 1 1   -8   13   23 o  138.426   6.6450  220.865   21.025   0.0000   0.0000  220.865   21.025  ?   ?   138.426   6.6450 0.000000 6.644962 
1 1 1   -8   13   24 o   62.263   6.8875   45.149   9.6667   0.0000   0.0000   45.149   9.6667  ?   ?    62.263   6.8875 0.000000 6.887549 
1 1 1   -8   13   25 o  291.039   8.8176  978.797   58.762   0.0000   0.0000  978.797   58.762  ?   ?   291.039   8.8176 0.000000 8.817604 
1 1 1   -8   13   26 o  141.936   6.7570  232.551   21.923   0.0000   0.0000  232.551   21.923  ?   ?   141.936   6.7570 0.000000 6.757010 
1 1 1   -8   13   27 f  255.387   8.4135  755.085   49.191   0.0000   0.0000  755.085   49.191  ?   ?   255.387   8.4135 0.000000 8.413492 
1 1 1   -8   13   28 o  131.844   6.9150  201.263   20.827   0.0000   0.0000  201.263   20.827  ?   ?   131.844   6.9150 0.000000 6.914964 
1 1 1   -8   13   29 o   24.680   8.7877   6.1154   6.2592   0.0000   0.0000   6.1154   6.2592  ?   ?    24.680   8.7877 0.000000 8.787671 
1 1 1   -8   13   30 o  108.568   6.8795  137.132   17.034   0.0000   0.0000  137.132   17.034  ?   ?   108.568   6.8795 0.000000 6.879535 
1 1 1   -8   13   31 o   45.680   8.4085   25.121   8.4809   0.0000   0.0000   25.121   8.4809  ?   ?    45.680   8.4085 0.000000 8.408498 
1 1 1   -8   13   32 o   77.602   7.1544   70.760   12.584   0.0000   0.0000   70.760   12.584  ?   ?    77.602   7.1544 0.000000 7.154441 
1 1 1   -8   13   33 o   56.974   7.6907   38.696   9.7884   0.0000   0.0000   38.696   9.7884  ?   ?    56.974   7.6907 0.000000 7.690681 
1 1 1   -8   13   34 o  124.638   7.0015  182.566   19.925   0.0000   0.0000  182.566   19.925  ?   ?   124.638   7.0015 0.000000 7.001537 
1 1 1   -8   13   35 o   45.644   7.7628   25.244   7.8322   0.0000   0.0000   25.244   7.8322  ?   ?    45.644   7.7628 0.000000 7.762815 
1 1 1   -8   14    1 o  281.719   8.4160  910.975   54.292  829.571   78.101  987.095   75.524  268.570   12.721  293.109   11.261 -24.53937 16.98937 
1 1 1   -8   14    2 o  1299.65   29.717 19487.88  885.388 19121.60  1253.89 19852.12  1250.38  1282.25   42.716  1306.95   41.787 -24.69287 59.75642 
1 1 1   -8   14    3 o  418.201   10.899  2007.88  104.400  1965.60  149.091  2048.56  146.239  413.405   15.761  422.106   15.137 -8.700287 21.85253 
1 1 1   -8   14    4 o  758.545   17.804  6612.95  309.606  6802.87  439.425  6425.73  436.289  767.966   24.993  746.247   25.541 21.71893 35.73500 
1 1 1   -8   14    5 o  1645.75   37.345 31445.15  1408.95 33022.72  1994.43 29873.49  1990.69  1675.84   51.977  1591.75   54.635 84.08936 75.40976 
1 1 1   -8   14    6 o  984.956   32.584 11252.01  734.714 11252.01  734.714   0.0000   0.0000  984.956   32.584  ?   ?  0.000000 32.58371 
1 1 1   -8   14    7 o   89.709   9.8785   93.463   19.979   93.463   19.979   0.0000   0.0000   89.709   9.8785  ?   ?  0.000000 9.878497 
1 1 1   -8   14    8 o  510.753   18.352  3007.51  214.532  3007.51  214.532   0.0000   0.0000  510.753   18.352  ?   ?  0.000000 18.35225 
1 1 1   -8   14    9 o  852.993   28.640  8457.56  559.236  8457.56  559.236   0.0000   0.0000  852.993   28.640  ?   ?  0.000000 28.63958 
1 1 1   -8   14   10 o  781.342   26.519  7097.15  474.319  7097.15  474.319   0.0000   0.0000  781.342   26.519  ?   ?  0.000000 26.51921 
1 1 1   -8   14   11 f  248.917   11.930  714.002   67.879  714.002   67.879   0.0000   0.0000  248.917   11.930  ?   ?  0.000000 11.93015 
1 1 1   -8   14   12 o  279.935   8.7444  900.808   56.047  918.129   80.530  884.536   78.053  282.200   12.479  276.999   12.323 5.200745 17.53762 
1 1 1   -8   14   13 o  113.037   6.7953  147.177   17.527  193.468   25.675  106.776   23.986  129.489   8.6998   95.710   11.140 33.77977 14.13458 
1 1 1   -8   14   14 o  505.730   12.878  2949.10  149.179  3100.79  212.278  2801.09  209.687  517.154   17.933  491.265   18.653 25.88831 25.87487 
1 1 1   -8   14   15 o  201.165   7.7154  465.519   35.515  479.687   51.214  452.395   49.291  203.836   11.001  197.948   10.904 5.887970 15.48948 
1 1 1   -8   14   16 o  210.725   7.8807  510.939   38.003  468.253   54.632  550.960   52.898  201.209   11.897  218.505   10.592 -17.29515 15.92887 
1 1 1   -8   14   17 o  156.298   10.577  282.665   37.676  282.665   37.676   0.0000   0.0000  156.298   10.577  ?   ?  0.000000 10.57748 
1 1 1   -8   14   18 o   84.040   7.0890   81.730   13.530  102.676   19.857   63.578   18.486   93.984   9.3400   73.397   11.352 20.58681 14.70087 
1 1 1   -8   14   19 o  244.963   8.4108  691.350   47.162  721.710   67.105  661.716   66.296  249.689   11.757  238.983   12.141 10.70596 16.90014 
1 1 1   -8   14   20 o   21.387   7.7571   4.3125   4.9028   0.0000   0.0000   4.3125   4.9028  ?   ?    21.387   7.7571 0.000000 7.757100 
1 1 1   -8   14   21 o   82.247   8.3481   78.687   15.522   0.0000   0.0000   78.687   15.522  ?   ?    82.247   8.3481 0.000000 8.348100 
1 1 1   -8   14   23 o  259.108   11.125  778.449   65.929   0.0000   0.0000  778.449   65.929  ?   ?   259.108   11.125 0.000000 11.12529 
1 1 1   -8   14   24 f   93.089   8.3777  100.738   17.687   0.0000   0.0000  100.738   17.687  ?   ?    93.089   8.3777 0.000000 8.377683 
1 1 1   -8   14   25 f  204.009   9.8504  482.688   45.932   0.0000   0.0000  482.688   45.932  ?   ?   204.009   9.8504 0.000000 9.850386 
1 1 1   -8   14   26 o  127.264   6.7603  187.151   19.652   0.0000   0.0000  187.151   19.652  ?   ?   127.264   6.7603 0.000000 6.760322 
1 1 1   -8   14   27 f  139.218   6.9589  224.214   22.139   0.0000   0.0000  224.214   22.139  ?   ?   139.218   6.9589 0.000000 6.958932 
1 1 1   -8   14   28 o   63.025   7.0302   46.473   9.9847   0.0000   0.0000   46.473   9.9847  ?   ?    63.025   7.0302 0.000000 7.030219 
1 1 1   -8   14   29 o  174.645   9.4092  357.212   37.532   0.0000   0.0000  357.212   37.532  ?   ?   174.645   9.4092 0.000000 9.409155 
1 1 1   -8   14   30 o   63.771   7.0784   47.764   10.174   0.0000   0.0000   47.764   10.174  ?   ?    63.771   7.0784 0.000000 7.078417 
1 1 1   -8   14   31 o   57.379   7.2059   38.900   9.2700   0.0000   0.0000   38.900   9.2700  ?   ?    57.379   7.2059 0.000000 7.205913 
1 1 1   -8   14   32 o   62.448   7.1545   46.067   10.058   0.0000   0.0000   46.067   10.058  ?   ?    62.448   7.1545 0.000000 7.154517 
1 1 1   -8   14   33 o   56.590   7.2954   38.095   9.2444   0.0000   0.0000   38.095   9.2444  ?   ?    56.590   7.2954 0.000000 7.295432 
1 1 1   -8   14   34 o   48.971   7.6696   28.882   8.3277   0.0000   0.0000   28.882   8.3277  ?   ?    48.971   7.6696 0.000000 7.669613 
1 1 1   -8   14   35 o   38.868   13.439   18.032   14.566   0.0000   0.0000   18.032   14.566  ?   ?    38.868   13.439 0.000000 13.43850 
1 1 1   -8   15    1 o  128.934   6.2646  191.058   18.461  210.205   27.168  174.634   25.163  135.092   8.8210  123.066   8.9809 12.02570 12.58839 
1 1 1   -8   15    2 o  533.492   12.988  3267.01  158.845  3548.52  226.538  2994.74  222.790  555.366   17.817  509.998   19.090 45.36789 26.11209 
1 1 1   -8   15    3 o  280.444   8.3601  902.867   53.687  959.924   77.567  850.398   74.383  288.971   11.733  271.941   11.961 17.03015 16.75523 
1 1 1   -8   15    4 o  235.191   7.7219  635.086   41.577  621.361   60.285  647.538   57.418  232.405   11.350  237.316   10.581 -4.911392 15.51659 
1 1 1   -8   15    5 o  478.533   12.025  2630.59  131.809  2792.85  188.326  2474.77  184.545  492.583   16.702  463.566   17.396 29.01675 24.11606 
1 1 1   -8   15    6 o  867.095   20.162  8661.27  400.783  8924.06  569.001  8402.52  564.610  877.574   28.320  851.302   28.973 26.27228 40.51543 
1 1 1   -8   15    7 o  496.405   12.553  2832.66  142.736  2783.85  203.976  2879.50  199.806  491.334   18.141  499.824   17.465 -8.489594 25.18120 
1 1 1   -8   15    8 o  982.637   32.745 11277.18  736.593 11277.18  736.593   0.0000   0.0000  982.637   32.745  ?   ?  0.000000 32.74479 
1 1 1   -8   15    9 o  125.143   9.9455  180.976   28.297  180.976   28.297   0.0000   0.0000  125.143   9.9455  ?   ?  0.000000 9.945499 
1 1 1   -8   15   10 o  353.181   14.278  1438.50  115.360  1438.50  115.360   0.0000   0.0000  353.181   14.278  ?   ?  0.000000 14.27754 
1 1 1   -8   15   11 o  389.753   15.278  1754.07  136.243  1754.07  136.243   0.0000   0.0000  389.753   15.278  ?   ?  0.000000 15.27807 
1 1 1   -8   15   12 o  560.538   20.014  3646.89  256.767  3646.89  256.767   0.0000   0.0000  560.538   20.014  ?   ?  0.000000 20.01390 
1 1 1   -8   15   13 o  414.209   11.099  1975.69  105.294  2020.66  150.719  1932.82  147.160  417.924   15.760  408.732   15.735 9.191345 22.27015 
1 1 1   -8   15   14 o  154.317   7.1008  274.023   25.053  309.487   36.563  242.639   34.396  163.751   9.7845  144.844   10.429 18.90715 14.30010 
1 1 1   -8   15   15 o  123.045   6.9516  174.419   19.529  162.072   28.754  184.990   26.607  118.165   10.732  126.496   9.2389 -8.330460 14.16082 
1 1 1   -8   15   16 o  351.669   10.056  1424.89   80.985  1441.22  116.036  1409.38  113.082  352.734   14.380  348.863   14.169 3.870819 20.18787 
1 1 1   -8   15   17 o  301.906   9.2587  1050.11   64.004  1012.54   91.775  1085.70   89.306  295.579   13.580  306.289   12.747 -10.71045 18.62546 
1 1 1   -8   15   18 o  540.117   13.765  3380.43  170.299  3212.20  242.313  3544.62  239.391  523.214   20.240  550.408   19.001 -27.19409 27.76165 
1 1 1   -8   15   19 o  161.088   10.271  300.507   37.730   0.0000   0.0000  300.507   37.730  ?   ?   161.088   10.271 0.000000 10.27062 
1 1 1   -8   15   20 f  146.676   5.6144  247.463   18.844  296.720   34.626  226.737   22.461  160.152   9.4736  140.248   7.0082 19.90320 11.78405 
1 1 1   -8   15   21 o  155.788   6.7377  279.582   24.006   0.0000   0.0000  279.582   24.006  ?   ?   155.788   6.7377 0.000000 6.737653 
1 1 1   -8   15   22 o  261.246   8.1195  786.959   48.568   0.0000   0.0000  786.959   48.568  ?   ?   261.246   8.1195 0.000000 8.119534 
1 1 1   -8   15   23 o   98.123   8.5157  111.854   18.966   0.0000   0.0000  111.854   18.966  ?   ?    98.123   8.5157 0.000000 8.515682 
1 1 1   -8   15   24 o  212.303   10.031  522.628   48.681   0.0000   0.0000  522.628   48.681  ?   ?   212.303   10.031 0.000000 10.03066 
1 1 1   -8   15   25 o  214.576   10.077  534.728   49.429   0.0000   0.0000  534.728   49.429  ?   ?   214.576   10.077 0.000000 10.07658 
1 1 1   -8   15   26 o  167.816   9.1828  327.247   35.192   0.0000   0.0000  327.247   35.192  ?   ?   167.816   9.1828 0.000000 9.182794 
1 1 1   -8   15   27 o   88.023   8.4316   90.598   16.806   0.0000   0.0000   90.598   16.806  ?   ?    88.023   8.4316 0.000000 8.431590 
1 1 1   -8   15   28 o  113.869   8.5618  151.561   22.186   0.0000   0.0000  151.561   22.186  ?   ?   113.869   8.5618 0.000000 8.561790 
1 1 1   -8   15   29 o  102.919   6.6291  123.147   15.557   0.0000   0.0000  123.147   15.557  ?   ?   102.919   6.6291 0.000000 6.629113 
1 1 1   -8   15   30 o   82.769   6.7441   80.028   12.686   0.0000   0.0000   80.028   12.686  ?   ?    82.769   6.7441 0.000000 6.744081 
1 1 1   -8   15   31 f   79.297   6.7065   73.631   12.077   0.0000   0.0000   73.631   12.077  ?   ?    79.297   6.7065 0.000000 6.706536 
1 1 1   -8   15   32 o  104.140   11.444  131.828   26.870   0.0000   0.0000  131.828   26.870  ?   ?   104.140   11.444 0.000000 11.44351 
1 1 1   -8   15   33 o   67.609   6.6699   53.913   10.203   0.0000   0.0000   53.913   10.203  ?   ?    67.609   6.6699 0.000000 6.669902 
1 1 1   -8   15   34 o   20.030   7.7157   3.2439   5.0023   0.0000   0.0000   3.2439   5.0023  ?   ?    20.030   7.7157 0.000000 7.715743 
1 1 1   -8   16    1 o  517.116   12.790  3069.88  151.618  2985.89  216.312  3151.00  212.578  509.220   18.561  523.229   17.748 -14.00894 25.68104 
1 1 1   -8   16    2 o  616.521   14.734  4366.33  208.239  4548.44  296.539  4189.16  292.492  628.255   20.617  602.811   21.199 25.44385 29.57137 
1 1 1   -8   16    3 o  488.872   12.260  2745.67  137.294  2706.70  196.193  2783.06  192.197  484.793   17.683  491.670   17.078 -6.877045 24.58333 
1 1 1   -8   16    4 o  555.365   13.482  3543.08  171.644  3770.27  244.818  3323.43  240.717  572.014   18.695  536.869   19.592 35.14563 27.07998 
1 1 1   -8   16    5 o  404.005   10.570  1874.99   97.810  1989.66  140.282  1766.51  136.447  415.760   14.742  391.665   15.226 24.09555 21.19294 
1 1 1   -8   16    6 o  359.860   9.8058  1487.67   80.818  1562.90  116.436  1417.73  112.267  368.457   13.809  350.882   13.985 17.57480 19.65385 
1 1 1   -8   16    7 o  481.555   12.078  2666.59  133.230  2907.30  190.945  2438.22  185.984  502.129   16.611  459.604   17.685 42.52521 24.26273 
1 1 1   -8   16    8 o  368.282   10.084  1558.99   85.052  1563.59  122.490  1554.71  118.190  368.273   14.537  367.292   14.063 0.9806824 20.22613 
1 1 1   -8   16    9 o  1008.04   33.805 11963.85  780.095 11963.85  780.095   0.0000   0.0000  1008.04   33.805  ?   ?  0.000000 33.80534 
1 1 1   -8   16   10 o  286.347   12.672  945.555   82.980  945.555   82.980   0.0000   0.0000  286.347   12.672  ?   ?  0.000000 12.67242 
1 1 1   -8   16   11 o  297.150   13.028  1018.97   88.534  1018.97   88.534   0.0000   0.0000  297.150   13.028  ?   ?  0.000000 13.02842 
1 1 1   -8   16   12 o  244.457   11.923  689.714   66.616  689.714   66.616   0.0000   0.0000  244.457   11.923  ?   ?  0.000000 11.92309 
1 1 1   -8   16   13 o  350.058   14.362  1417.22  115.009  1417.22  115.009   0.0000   0.0000  350.058   14.362  ?   ?  0.000000 14.36198 
1 1 1   -8   16   14 o  281.117   8.7932  909.422   56.598  926.153   81.958  894.169   78.253  283.096   12.661  278.219   12.300 4.876831 17.65137 
1 1 1   -8   16   15 o  313.015   9.3072  1128.19   66.711  1222.30   96.261  1041.23   92.537  325.140   12.940  299.935   13.493 25.20486 18.69522 
1 1 1   -8   16   16 o  256.278   12.372  760.107   72.470  760.107   72.470   0.0000   0.0000  256.278   12.372  ?   ?  0.000000 12.37183 
1 1 1   -8   16   17 o  222.441   8.0319  569.833   40.890  567.494   59.394  571.941   56.378  221.391   11.745  222.379   11.094 -0.9877777 16.15605 
1 1 1   -8   16   18 o   98.576   9.4634  112.979   21.123   0.0000   0.0000  112.979   21.123  ?   ?    98.576   9.4634 0.000000 9.463407 
1 1 1   -8   16   19 o  114.740   7.0434  151.944   18.437  165.724   27.325  140.427   24.981  119.442   10.073  109.887   10.027 9.554657 14.21303 
1 1 1   -8   16   20 o  384.210   10.667  1706.44   93.863  1928.87  133.980  1492.05  131.538  407.116   14.378  357.303   16.100 49.81287 21.58589 
1 1 1   -8   16   21 o   27.516   10.189   6.7859   8.5265   0.0000   0.0000   6.7859   8.5265  ?   ?    27.516   10.189 0.000000 10.18863 
1 1 1   -8   16   22 o  146.064   6.6979  245.949   22.368   0.0000   0.0000  245.949   22.368  ?   ?   146.064   6.6979 0.000000 6.697936 
1 1 1   -8   16   23 o   73.196   6.6257   62.152   10.998   0.0000   0.0000   62.152   10.998  ?   ?    73.196   6.6257 0.000000 6.625745 
1 1 1   -8   16   24 o   46.242   7.1579   25.209   7.3430   0.0000   0.0000   25.209   7.3430  ?   ?    46.242   7.1579 0.000000 7.157897 
1 1 1   -8   16   25 o  208.699   9.9496  506.281   47.465   0.0000   0.0000  506.281   47.465  ?   ?   208.699   9.9496 0.000000 9.949643 
1 1 1   -8   16   26 o  121.086   8.4846  170.621   23.403   0.0000   0.0000  170.621   23.403  ?   ?   121.086   8.4846 0.000000 8.484612 
1 1 1   -8   16   27 o  126.144   6.6392  184.325   19.131   0.0000   0.0000  184.325   19.131  ?   ?   126.144   6.6392 0.000000 6.639152 
1 1 1   -8   16   28 o   91.017   8.4469   97.210   17.423   0.0000   0.0000   97.210   17.423  ?   ?    91.017   8.4469 0.000000 8.446886 
1 1 1   -8   16   29 o   81.388   8.4459   78.101   15.529   0.0000   0.0000   78.101   15.529  ?   ?    81.388   8.4459 0.000000 8.445916 
1 1 1   -8   16   30 o  119.270   8.6867  167.603   23.588   0.0000   0.0000  167.603   23.588  ?   ?   119.270   8.6867 0.000000 8.686748 
1 1 1   -8   16   31 f   69.259   8.7315   57.264   13.556   0.0000   0.0000   57.264   13.556  ?   ?    69.259   8.7315 0.000000 8.731501 
1 1 1   -8   16   32 o  130.059   8.7610  200.844   25.969   0.0000   0.0000  200.844   25.969  ?   ?   130.059   8.7610 0.000000 8.761026 
1 1 1   -8   16   33 o   55.132   8.6049   36.821   10.520   0.0000   0.0000   36.821   10.520  ?   ?    55.132   8.6049 0.000000 8.604904 
1 1 1   -8   17    1 o  317.066   8.8573  1154.25   64.317  1254.53   92.890  1061.89   89.142  330.316   12.288  303.815   12.828 26.50085 17.76399 
1 1 1   -8   17    2 o  783.905   18.094  7072.49  325.156  7774.92  462.137  6383.85  457.576  820.131   24.608  742.451   26.929 77.68011 36.47905 
1 1 1   -8   17    3 o  355.100   13.944  1451.43  113.288  1451.43  113.288   0.0000   0.0000  355.100   13.944  ?   ?  0.000000 13.94370 
1 1 1   -8   17    4 o  250.258   7.8899  719.265   45.208  719.490   65.814  719.064   62.205  250.023   11.514  250.004   10.880 0.1892090E-01 15.84084 
1 1 1   -8   17    5 o   90.644   6.3055   94.697   13.021  119.475   20.061   76.659   17.116  101.660   8.6914   81.183   9.3688 20.47685 12.77943 
1 1 1   -8   17    6 o  244.129   7.8217  684.640   43.718  726.501   63.832  647.655   59.999  251.216   11.111  237.169   11.066 14.04706 15.68177 
1 1 1   -8   17    7 o  229.740   7.7104  606.437   40.551  599.906   59.455  612.118   55.449  228.172   11.403  230.578   10.518 -2.405960 15.51268 
1 1 1   -8   17    8 o  242.361   7.8732  674.989   43.686  747.925   64.152  611.920   59.655  254.837   11.007  230.422   11.328 24.41422 15.79494 
1 1 1   -8   17    9 o  113.148   6.5111  147.396   16.818  163.450   25.290  134.669   22.518  118.911   9.3526  107.882   9.1925 11.02871 13.11389 
1 1 1   -8   17   10 o  280.194   12.526  905.855   80.257  905.855   80.257   0.0000   0.0000  280.194   12.526  ?   ?  0.000000 12.52632 
1 1 1   -8   17   11 o  333.128   13.860  1282.19  105.616  1282.19  105.616   0.0000   0.0000  333.128   13.860  ?   ?  0.000000 13.86013 
1 1 1   -8   17   12 o  114.728   10.128  152.594   26.363  152.594   26.363   0.0000   0.0000  114.728   10.128  ?   ?  0.000000 10.12762 
1 1 1   -8   17   13 o  385.457   15.279  1721.19  134.740  1721.19  134.740   0.0000   0.0000  385.457   15.279  ?   ?  0.000000 15.27854 
1 1 1   -8   17   14 o  169.596   7.1734  330.999   27.827  389.343   41.251  282.280   37.695  183.663   9.8332  156.202   10.589 27.46092 14.45088 
1 1 1   -8   17   15 f  213.189   11.507  525.763   56.029  525.763   56.029   0.0000   0.0000  213.189   11.507  ?   ?  0.000000 11.50699 
1 1 1   -8   17   16 o  118.487   6.8628  161.856   18.561  186.512   27.803  142.031   24.931  126.891   9.6297  110.589   9.9397 16.30230 13.83943 
1 1 1   -8   17   17 o  139.286   9.6287  224.620   30.556   0.0000   0.0000  224.620   30.556  ?   ?   139.286   9.6287 0.000000 9.628714 
1 1 1   -8   17   18 o  306.447   9.3057  1083.24   65.298  1128.83   94.526  1041.63   90.308  311.833   13.253  299.545   13.184 12.28809 18.69369 
1 1 1   -8   17   19 o  259.455   8.6270  776.308   51.241  778.388   74.549  774.444   70.547  258.918   12.598  258.428   11.940 0.4901733 17.35710 
1 1 1   -8   17   20 o  176.783   7.5773  360.355   30.637  348.170   44.701  371.149   42.072  173.126   11.325  178.972   10.298 -5.845856 15.30716 
1 1 1   -8   17   21 o  279.894   8.5606  904.005   54.864   0.0000   0.0000  904.005   54.864  ?   ?   279.894   8.5606 0.000000 8.560624 
1 1 1   -8   17   22 o   53.008   6.8219   32.866   8.0979   0.0000   0.0000   32.866   8.0979  ?   ?    53.008   6.8219 0.000000 6.821931 
1 1 1   -8   17   23 o   70.145   6.4884   57.106   10.315   0.0000   0.0000   57.106   10.315  ?   ?    70.145   6.4884 0.000000 6.488400 
1 1 1   -8   17   24 o  103.898   10.015  126.267   23.558   0.0000   0.0000  126.267   23.558  ?   ?   103.898   10.015 0.000000 10.01476 
1 1 1   -8   17   25 o  117.410   10.163  161.370   27.085   0.0000   0.0000  161.370   27.085  ?   ?   117.410   10.163 0.000000 10.16287 
1 1 1   -8   17   26 o   80.316   6.3619   74.890   11.618   0.0000   0.0000   74.890   11.618  ?   ?    80.316   6.3619 0.000000 6.361903 
1 1 1   -8   17   27 o   82.334   6.3692   78.797   11.928   0.0000   0.0000   78.797   11.928  ?   ?    82.334   6.3692 0.000000 6.369229 
1 1 1   -8   17   28 o  108.452   6.4849  136.647   16.049   0.0000   0.0000  136.647   16.049  ?   ?   108.452   6.4849 0.000000 6.484949 
1 1 1   -8   17   29 o  107.659   8.4937  136.353   20.793   0.0000   0.0000  136.353   20.793  ?   ?   107.659   8.4937 0.000000 8.493680 
1 1 1   -8   17   30 o   44.136   11.421   24.141   11.643   0.0000   0.0000   24.141   11.643  ?   ?    44.136   11.421 0.000000 11.42082 
1 1 1   -8   17   31 o  112.344   10.686  152.187   27.191   0.0000   0.0000  152.187   27.191  ?   ?   112.344   10.686 0.000000 10.68636 
1 1 1   -8   17   32 o   74.297   8.2936   65.929   13.885   0.0000   0.0000   65.929   13.885  ?   ?    74.297   8.2936 0.000000 8.293569 
1 1 1   -8   18    1 o  488.230   17.088  2747.35  190.963   0.0000   0.0000  2747.35  190.963  ?   ?   488.230   17.088 0.000000 17.08815 
1 1 1   -8   18    2 o  573.624   13.828  3783.16  181.843  3958.68  259.489  3613.80  254.901  585.606   19.356  559.372   19.910 26.23425 27.76767 
1 1 1   -8   18    3 o  743.452   17.209  6368.40  293.297  7103.03  417.311  5651.30  412.302  783.149   23.270  697.626   25.825 85.52277 34.76266 
1 1 1   -8   18    4 o  701.363   16.634  5668.46  267.444  5684.85  380.780  5652.50  375.716  700.057   23.761  698.149   23.509 1.908936 33.42559 
1 1 1   -8   18    5 o  536.313   13.144  3308.99  161.607  3425.71  230.998  3197.09  226.171  544.399   18.536  525.838   18.793 18.56158 26.39618 
1 1 1   -8   18    6 o  259.379   8.0571  773.060   47.851  792.090   69.880  756.259   65.659  262.206   11.655  256.245   11.205 5.960754 16.16697 
1 1 1   -8   18    7 o  284.127   8.5081  927.875   55.355  938.721   80.731  918.251   76.047  285.350   12.371  282.293   11.777 3.057526 17.08020 
1 1 1   -8   18    8 o  567.081   13.704  3705.55  178.156  4071.05  255.168  3357.93  248.850  592.725   18.803  537.795   20.221 54.92944 27.61203 
1 1 1   -8   18    9 o  187.300   7.0883  403.307   30.381  464.736   45.275  352.993   40.975  200.816   9.8650  174.906   10.264 25.91010 14.23634 
1 1 1   -8   18   10 f  156.833   6.8202  282.907   24.462  296.630   36.579  271.804   32.902  160.289   10.005  153.476   9.3965 6.812744 13.72539 
1 1 1   -8   18   11 o  259.501   12.156  777.735   72.112  777.735   72.112   0.0000   0.0000  259.501   12.156  ?   ?  0.000000 12.15567 
1 1 1   -8   18   12 o  184.550   10.895  393.576   45.889  393.576   45.889   0.0000   0.0000  184.550   10.895  ?   ?  0.000000 10.89509 
1 1 1   -8   18   13 o  158.678   10.605  291.287   38.354  291.287   38.354   0.0000   0.0000  158.678   10.605  ?   ?  0.000000 10.60466 
1 1 1   -8   18   14 o  132.667   10.335  203.995   31.185  203.995   31.185   0.0000   0.0000  132.667   10.335  ?   ?  0.000000 10.33513 
1 1 1   -8   18   15 o  126.190   6.8869  183.523   19.847  151.840   29.821  208.717   26.592  114.122   11.558  134.397   8.6775 -20.27523 14.45277 
1 1 1   -8   18   16 o  156.621   9.6439  283.735   34.458   0.0000   0.0000  283.735   34.458  ?   ?   156.621   9.6439 0.000000 9.643880 
1 1 1   -8   18   17 o  112.767   10.449  147.980   26.706  147.980   26.706   0.0000   0.0000  112.767   10.449  ?   ?  0.000000 10.44932 
1 1 1   -8   18   18 o  378.772   10.578  1658.02   91.761  1657.01  132.686  1658.94  127.038  376.946   15.387  377.443   14.710 -0.4968872 21.28743 
1 1 1   -8   18   19 o  136.897   7.1682  216.178   22.417  178.954   33.488  246.405   30.177  123.766   11.951  145.917   9.0660 -22.15092 15.00079 
1 1 1   -8   18   20 o  243.283   8.4776  683.013   47.208  592.727   68.927  762.788   64.790  225.453   13.397  256.525   11.043 -31.07190 17.36159 
1 1 1   -8   18   21 o  225.129   8.2370  585.119   42.439  473.097   61.770  685.273   58.407  201.157   13.473  243.132   10.504 -41.97420 17.08344 
1 1 1   -8   18   22 f  208.650   11.044  506.093   52.635   0.0000   0.0000  506.093   52.635  ?   ?   208.650   11.044 0.000000 11.04354 
1 1 1   -8   18   23 o   93.707   9.8628  102.810   20.870   0.0000   0.0000  102.810   20.870  ?   ?    93.707   9.8628 0.000000 9.862771 
1 1 1   -8   18   24 o  161.385   6.7296  300.788   24.843   0.0000   0.0000  300.788   24.843  ?   ?   161.385   6.7296 0.000000 6.729588 
1 1 1   -8   18   25 o  194.531   10.984  443.252   48.786   0.0000   0.0000  443.252   48.786  ?   ?   194.531   10.984 0.000000 10.98427 
1 1 1   -8   18   26 o  100.670   9.9751  119.454   22.718   0.0000   0.0000  119.454   22.718  ?   ?   100.670   9.9751 0.000000 9.975069 
1 1 1   -8   18   27 o   32.169   10.185   11.992   8.4185   0.0000   0.0000   11.992   8.4185  ?   ?    32.169   10.185 0.000000 10.18519 
1 1 1   -8   18   28 o   76.542   10.226   70.138   17.495   0.0000   0.0000   70.138   17.495  ?   ?    76.542   10.226 0.000000 10.22601 
1 1 1   -8   18   29 o   33.415   10.335   13.247   8.7205   0.0000   0.0000   13.247   8.7205  ?   ?    33.415   10.335 0.000000 10.33526 
1 1 1   -8   18   31 o   16.151   6.9865  -0.4845   4.7491   0.0000   0.0000  -0.4845   4.7491  ?   ?    16.151   6.9865 0.000000 6.986526 
1 1 1   -8   19    1 o  290.528   11.699  971.549   77.756   0.0000   0.0000  971.549   77.756  ?   ?   290.528   11.699 0.000000 11.69869 
1 1 1   -8   19    2 o  492.727   17.237  2802.89  194.405   0.0000   0.0000  2802.89  194.405  ?   ?   492.727   17.237 0.000000 17.23738 
1 1 1   -8   19    3 o  636.587   15.337  4668.85  223.821  4513.38  319.044  4819.53  314.076  623.723   22.349  644.917   21.273 -21.19397 30.85489 
1 1 1   -8   19    4 o  579.361   13.881  3864.89  184.367  4216.17  263.409  3527.51  258.139  603.617   19.060  551.672   20.447 51.94543 27.95250 
1 1 1   -8   19    5 o  396.762   10.445  1810.67   94.917  1830.35  136.788  1792.39  131.817  398.181   15.012  394.098   14.616 4.082672 20.95205 
1 1 1   -8   19    6 o  190.352   7.0204  416.451   30.583  430.776   45.326  404.479   41.435  193.309   10.265  187.359   9.6799 5.949326 14.10930 
1 1 1   -8   19    7 o  212.628   7.3338  519.668   35.694  556.732   52.749  488.362   48.479  219.776   10.500  205.829   10.307 13.94748 14.71350 
1 1 1   -8   19    8 o  375.045   10.067  1618.75   86.474  1708.56  125.375  1537.26  119.428  384.552   14.247  364.726   14.311 19.82678 20.19360 
1 1 1   -8   19    9 o  136.078   6.5084  213.051   20.244  264.578   30.917  174.377   26.785  151.454   8.9445  122.772   9.5930 28.68230 13.11599 
1 1 1   -8   19   10 o  162.164   6.7728  302.472   25.123  369.618   37.891  249.801   33.560  179.046   9.2631  147.010   10.018 32.03587 13.64416 
1 1 1   -8   19   11 o  332.810   9.2799  1275.03   70.732  1462.03  103.160  1109.12   97.169  355.760   12.669  309.583   13.726 46.17697 18.67893 
1 1 1   -8   19   12 o  175.269   10.729  355.224   42.902  355.224   42.902   0.0000   0.0000  175.269   10.729  ?   ?  0.000000 10.72894 
1 1 1   -8   19   13 o  397.389   15.678  1834.78  142.546  1834.78  142.546   0.0000   0.0000  397.389   15.678  ?   ?  0.000000 15.67805 
1 1 1   -8   19   14 o  201.736   11.305  471.122   52.072  471.122   52.072   0.0000   0.0000  201.736   11.305  ?   ?  0.000000 11.30480 
1 1 1   -8   19   15 o   90.307   8.6342   94.730   17.658   0.0000   0.0000   94.730   17.658  ?   ?    90.307   8.6342 0.000000 8.634190 
1 1 1   -8   19   16 o  454.212   12.004  2387.67  124.881  2270.89  180.507  2494.88  172.952  440.368   17.918  462.425   16.341 -22.05713 24.25015 
1 1 1   -8   19   17 o  128.584   6.8661  190.646   20.166  205.433   30.912  179.689   26.607  133.030   10.214  124.493   9.3923 8.536880 13.87612 
1 1 1   -8   19   18 o  188.308   10.132  410.549   43.575   0.0000   0.0000  410.549   43.575  ?   ?   188.308   10.132 0.000000 10.13155 
1 1 1   -8   19   19 o  108.857   7.1130  136.928   17.653   99.018   26.588  166.814   23.607   91.465   13.050  119.988   8.6402 -28.52290 15.65106 
1 1 1   -8   19   20 o  181.074   7.6939  378.386   31.865  300.413   47.620  441.608   42.879  160.220   13.079  195.287   9.6074 -35.06685 16.22815 
1 1 1   -8   19   21 o  280.850   7.0891  908.878   45.606  969.808   83.800  883.237   54.361  288.464   12.703  276.518   8.5861 11.94580 15.33282 
1 1 1   -8   19   22 o  111.579   9.5203  145.097   24.119   0.0000   0.0000  145.097   24.119  ?   ?   111.579   9.5203 0.000000 9.520267 
1 1 1   -8   19   23 o  134.126   9.7814  209.712   29.869   0.0000   0.0000  209.712   29.869  ?   ?   134.126   9.7814 0.000000 9.781376 
1 1 1   -8   19   24 o  130.068   9.8348  197.773   29.107   0.0000   0.0000  197.773   29.107  ?   ?   130.068   9.8348 0.000000 9.834802 
1 1 1   -8   19   25 o  155.612   10.231  283.954   36.295   0.0000   0.0000  283.954   36.295  ?   ?   155.612   10.231 0.000000 10.23110 
1 1 1   -8   19   26 o  138.675   10.091  226.379   31.859   0.0000   0.0000  226.379   31.859  ?   ?   138.675   10.091 0.000000 10.09053 
1 1 1   -8   19   27 o  152.282   6.6424  269.278   23.133   0.0000   0.0000  269.278   23.133  ?   ?   152.282   6.6424 0.000000 6.642418 
1 1 1   -8   19   28 o   21.003   7.8602   3.9080   5.1007   0.0000   0.0000   3.9080   5.1007  ?   ?    21.003   7.8602 0.000000 7.860198 
1 1 1   -8   19   29 o  111.378   10.092  148.169   25.487   0.0000   0.0000  148.169   25.487  ?   ?   111.378   10.092 0.000000 10.09166 
1 1 1   -8   19   30 o   25.370   9.1784   6.4686   6.8584   0.0000   0.0000   6.4686   6.8584  ?   ?    25.370   9.1784 0.000000 9.178435 
1 1 1   -8   20    1 f  152.478   6.4679  267.233   22.557  301.823   33.557  238.717   30.468  161.862   9.0799  143.870   9.2875 17.99149 12.98854 
1 1 1   -8   20    2 o  299.987   11.943  1036.79   81.968   0.0000   0.0000  1036.79   81.968  ?   ?   299.987   11.943 0.000000 11.94294 
1 1 1   -8   20    3 o  341.133   13.018  1341.80  101.618   0.0000   0.0000  1341.80  101.618  ?   ?   341.133   13.018 0.000000 13.01803 
1 1 1   -8   20    4 o  363.527   9.7300  1519.90   81.014  1618.31  117.168  1429.75  112.138  374.513   13.670  351.944   13.926 22.56805 19.51456 
1 1 1   -8   20    5 o  358.010   9.5971  1474.26   78.694  1627.49  114.016  1334.86  108.752  375.585   13.263  339.973   13.984 35.61246 19.27298 
1 1 1   -8   20    6 o  407.133   10.606  1908.15   98.901  1989.15  142.606  1833.09  137.279  414.800   15.022  398.164   15.067 16.63629 21.27596 
1 1 1   -8   20    7 o  227.957   7.5584  597.465   39.444  612.268   58.194  584.885   53.648  230.369   11.052  225.229   10.419 5.140045 15.18827 
1 1 1   -8   20    8 o  366.620   9.8473  1547.28   82.687  1678.24  120.144  1429.43  113.975  381.060   13.776  351.555   14.171 29.50528 19.76367 
1 1 1   -8   20    9 f  159.947   6.7311  294.281   24.626  321.198   37.306  273.495   32.783  166.798   9.7994  153.924   9.3345 12.87425 13.53372 
1 1 1   -8   20   10 o   99.096   6.2907  113.199   14.217  121.389   22.032  107.354   18.610  102.279   9.5052   96.257   8.5216 6.021606 12.76580 
1 1 1   -8   20   11 o  186.843   9.6076  402.910   41.014   0.0000   0.0000  402.910   41.014  ?   ?   186.843   9.6076 0.000000 9.607566 
1 1 1   -8   20   12 o  306.998   13.320  1091.99   93.519  1091.99   93.519   0.0000   0.0000  306.998   13.320  ?   ?  0.000000 13.31988 
1 1 1   -8   20   13 o   82.293   10.327   79.280   19.054   79.280   19.054   0.0000   0.0000   82.293   10.327  ?   ?  0.000000 10.32715 
1 1 1   -8   20   15 o  123.299   10.453  176.689   29.268  176.689   29.268   0.0000   0.0000  123.299   10.453  ?   ?  0.000000 10.45298 
1 1 1   -8   20   16 o   88.774   6.5529   91.080   13.242   89.700   20.954   91.998   17.086   87.499   10.667   88.978   8.4786 -1.479210 13.62597 
1 1 1   -8   20   17 o   87.956   6.5999   89.444   13.211  119.989   21.207   70.075   16.887  101.602   9.2047   77.333   9.7415 24.26880 13.40236 
1 1 1   -8   20   18 o   75.047   6.9232   65.337   11.777   53.584   18.319   73.616   15.374   66.947   12.393   79.463   8.5755 -12.51652 15.07041 
1 1 1   -8   20   19 o  193.963   7.7976  434.135   34.601  310.886   52.321  529.937   46.129  162.730   14.166  214.014   9.4254 -51.28329 17.01540 
1 1 1   -8   20   20 o   83.433   7.2779   80.777   13.781   68.395   23.416   87.339   17.045   75.410   14.063   86.563   8.7079 -11.15314 16.54038 
1 1 1   -8   20   21 o  150.123   7.3119  260.372   25.088  215.984   38.813  292.228   32.881  135.586   12.632  158.737   9.0736 -23.15027 15.55335 
1 1 1   -8   20   22 o   57.712   9.8592   39.669   12.576   0.0000   0.0000   39.669   12.576  ?   ?    57.712   9.8592 0.000000 9.859212 
1 1 1   -8   20   23 o   52.331   10.112   32.891   11.692   0.0000   0.0000   32.891   11.692  ?   ?    52.331   10.112 0.000000 10.11223 
1 1 1   -8   20   24 o  102.525   6.0769  121.672   14.219   0.0000   0.0000  121.672   14.219  ?   ?   102.525   6.0769 0.000000 6.076892 
1 1 1   -8   20   25 f  151.583   9.8368  269.726   33.998   0.0000   0.0000  269.726   33.998  ?   ?   151.583   9.8368 0.000000 9.836803 
1 1 1   -8   21    1 o  414.164   10.620  1973.74  100.745  2120.28  144.819  1836.31  140.243  428.515   14.764  398.627   15.376 29.88843 21.31636 
1 1 1   -8   21    2 o  306.819   8.7399  1082.36   61.411  1086.81   89.036  1078.32   84.814  306.930   12.681  305.812   12.122 1.117737 17.54299 
1 1 1   -8   21    3 o  221.063   10.101  563.099   51.054   0.0000   0.0000  563.099   51.054  ?   ?   221.063   10.101 0.000000 10.10093 
1 1 1   -8   21    4 o  127.905   8.4862  188.789   24.742   0.0000   0.0000  188.789   24.742  ?   ?   127.905   8.4862 0.000000 8.486227 
1 1 1   -8   21    5 o  178.568   9.2647  367.572   37.796   0.0000   0.0000  367.572   37.796  ?   ?   178.568   9.2647 0.000000 9.264673 
1 1 1   -8   21    6 o  249.572   7.8867  716.301   45.066  699.158   66.215  731.094   61.510  246.064   11.772  251.795   10.680 -5.730988 15.89538 
1 1 1   -8   21    7 o  370.319   9.9465  1579.11   84.363  1625.39  122.259  1537.05  116.559  374.812   14.255  364.537   13.974 10.27527 19.96148 
1 1 1   -8   21    8 o  282.097   8.3338  915.575   53.835  1027.06   79.208  819.861   73.393  298.281   11.606  266.374   12.050 31.90714 16.73011 
1 1 1   -8   21    9 o  202.439   7.1934  471.417   33.330  538.657   50.078  417.944   44.658  216.050   10.139  190.229   10.279 25.82095 14.43810 
1 1 1   -8   21   10 o  180.875   6.9613  376.433   28.811  433.782   43.728  332.444   38.298  193.828   9.8737  169.615   9.8924 24.21309 13.97680 
1 1 1   -8   21   11 o  518.628   18.942  3145.00  224.828  3145.00  224.828   0.0000   0.0000  518.628   18.942  ?   ?  0.000000 18.94195 
1 1 1   -8   21   12 o  299.540   8.8252  1033.87   60.534  1065.89   89.264  1006.60   82.368  303.257   12.869  294.851   12.212 8.406464 17.74151 
1 1 1   -8   21   13 o   78.659   8.2623   71.987   14.677   0.0000   0.0000   71.987   14.677  ?   ?    78.659   8.2623 0.000000 8.262317 
1 1 1   -8   21   15 o  104.487   10.476  127.304   24.755  127.304   24.755   0.0000   0.0000  104.487   10.476  ?   ?  0.000000 10.47592 
1 1 1   -8   21   16 o  173.400   7.0976  346.455   28.154  380.120   43.504  322.197   36.930  181.092   10.525  166.822   9.6985 14.26965 14.31191 
1 1 1   -8   21   17 o  197.498   7.5912  449.734   34.305  406.812   52.516  481.681   45.308  186.905   12.326  204.026   9.7149 -17.12096 15.69384 
1 1 1   -8   21   18 o  317.589   9.7190  1166.45   70.676  939.405  105.055  1354.17   95.526  282.681   16.280  341.347   12.227 -58.66672 20.36055 
1 1 1   -8   21   19 o   33.612   8.8757   13.510   6.9390   6.4887   13.335   16.117   8.1257   31.562   12.470   36.673   9.5667 -5.111284 15.71671 
1 1 1   -8   21   20 f  126.898   7.1338  186.128   20.669  162.342   34.008  200.061   26.028  117.345   12.852  131.319   8.6951 -13.97386 15.51692 
1 1 1   -8   21   21 o   54.392   7.6700   34.806   9.2986   30.301   16.918   36.756   11.130   50.125   14.123   55.668   9.0311 -5.542229 16.76321 
1 1 1   -8   21   22 o  113.857   8.8995  151.129   23.044   0.0000   0.0000  151.129   23.044  ?   ?   113.857   8.8995 0.000000 8.899472 
1 1 1   -8   21   23 o  111.686   8.8692  145.743   22.522   0.0000   0.0000  145.743   22.522  ?   ?   111.686   8.8692 0.000000 8.869150 
1 1 1   -8   21   24 o  176.816   9.8165  366.392   39.634   0.0000   0.0000  366.392   39.634  ?   ?   176.816   9.8165 0.000000 9.816484 
1 1 1   -8   22    1 o  288.444   8.3624  956.705   55.237  1015.64   80.141  903.366   76.240  296.742   11.804  279.817   11.913 16.92563 16.77056 
1 1 1   -8   22    2 o  225.450   7.4026  584.345   38.207  603.668   56.020  567.539   52.245  228.783   10.711  221.868   10.300 6.914566 14.85972 
1 1 1   -8   22    3 o  133.402   6.3035  204.734   19.223  214.727   28.765  196.671   25.840  136.345   9.2578  130.523   8.6852 5.822220 12.69404 
1 1 1   -8   22    4 o  328.378   12.695  1245.44   95.389   0.0000   0.0000  1245.44   95.389  ?   ?   328.378   12.695 0.000000 12.69538 
1 1 1   -8   22    5 o  362.399   13.616  1518.61  112.917   0.0000   0.0000  1518.61  112.917  ?   ?   362.399   13.616 0.000000 13.61587 
1 1 1   -8   22    6 o  422.819   15.314  2071.98  148.188   0.0000   0.0000  2071.98  148.188  ?   ?   422.819   15.314 0.000000 15.31361 
1 1 1   -8   22    7 o  403.731   10.643  1879.03   98.416  1856.75  142.250  1899.48  136.304  400.041   15.541  404.879   14.710 -4.837189 21.39849 
1 1 1   -8   22    8 o  496.504   18.108  2873.70  205.763  2873.70  205.763   0.0000   0.0000  496.504   18.108  ?   ?  0.000000 18.10814 
1 1 1   -8   22    9 o  345.662   9.5331  1376.97   75.469  1439.17  110.331  1322.28  103.459  352.388   13.684  337.834   13.385 14.55450 19.14176 
1 1 1   -8   22   10 f  357.941   14.529  1487.95  118.970  1487.95  118.970   0.0000   0.0000  357.941   14.529  ?   ?  0.000000 14.52877 
1 1 1   -8   22   11 f  206.612   7.3150  491.450   34.592  539.779   52.299  453.862   46.123  216.042   10.592  198.128   10.189 17.91360 14.69724 
1 1 1   -8   22   12 o  331.387   12.906  1273.66   97.859   0.0000   0.0000  1273.66   97.859  ?   ?   331.387   12.906 0.000000 12.90619 
1 1 1   -8   22   13 o  512.727   12.888  3048.12  151.364  3114.39  218.751  2987.24  209.660  515.136   18.554  504.753   18.149 10.38272 25.95432 
1 1 1   -8   22   14 o   78.727   10.754   72.900   18.901   72.900   18.901   0.0000   0.0000   78.727   10.754  ?   ?  0.000000 10.75384 
1 1 1   -8   22   15 o   76.813   10.955   69.557   18.744   69.557   18.744   0.0000   0.0000   76.813   10.955  ?   ?  0.000000 10.95478 
1 1 1   -8   22   16 o  151.192   10.867  265.770   37.413  265.770   37.413   0.0000   0.0000  151.192   10.867  ?   ?  0.000000 10.86667 
1 1 1   -8   22   17 o  234.581   8.1614  635.112   43.822  548.097   66.570  701.656   58.215  216.589   13.474  246.075   10.343 -29.48634 16.98594 
1 1 1   -8   22   18 o  155.310   7.1849  278.383   25.512  261.724   40.689  289.175   32.748  149.666   11.959  157.980   9.0807 -8.314240 15.01560 
1 1 1   -8   22   19 o  317.957   9.5970  1170.95   69.872  1067.27  104.891  1253.66   93.685  301.160   15.242  327.836   12.488 -26.67557 19.70520 
1 1 1   -8   22   20 f  120.487   7.0729  167.953   19.450  166.234   33.072  168.862   24.049  118.757   12.327  120.517   8.7644 -1.760262 15.12532 
1 1 1   -8   22   21 o  122.775   6.9388  174.484   19.450  176.194   32.072  173.490   24.462  122.328   11.575  122.062   8.8010 0.2659836 14.54051 
1 1 1   -8   22   22 o  136.105   8.9423  216.037   27.747   0.0000   0.0000  216.037   27.747  ?   ?   136.105   8.9423 0.000000 8.942295 
1 1 1   -8   23    1 o  287.711   8.4425  952.275   55.623  918.641   80.573  982.898   76.883  281.966   12.496  291.852   11.514 -9.886169 16.99171 
1 1 1   -8   23    2 o  122.879   6.2051  173.778   17.423  204.868   26.365  149.677   23.214  133.209   8.6810  113.738   8.9757 19.47086 12.48691 
1 1 1   -8   23    3 o  335.001   9.1019  1291.75   69.835  1498.97  101.306  1104.11   96.400  360.288   12.284  308.871   13.648 51.41714 18.36183 
1 1 1   -8   23    4 o   36.245   7.8435   15.682   6.3277   32.567   10.290   5.4131   8.0242   52.502   8.8648   25.876   9.8202 26.62564 13.22956 
1 1 1   -8   23    5 o  468.277   11.813  2531.06  126.708  2605.33  182.202  2461.51  176.328  473.425   16.815  460.183   16.742 13.24167 23.72855 
1 1 1   -8   23    6 o  301.997   12.044  1054.38   83.212   0.0000   0.0000  1054.38   83.212  ?   ?   301.997   12.044 0.000000 12.04365 
1 1 1   -8   23    7 o  219.685   10.101  557.257   50.736   0.0000   0.0000  557.257   50.736  ?   ?   219.685   10.101 0.000000 10.10145 
1 1 1   -8   23    8 o  362.894   9.7737  1518.44   81.235  1621.03  118.140  1426.42  111.882  373.877   13.807  350.644   13.946 23.23288 19.62518 
1 1 1   -8   23    9 o  141.778   10.062  232.905   32.492  232.905   32.492   0.0000   0.0000  141.778   10.062  ?   ?  0.000000 10.06241 
1 1 1   -8   23   10 o  189.005   7.1121  411.308   30.761  417.978   46.580  406.151   40.963  189.992   10.738  187.474   9.5629 2.518219 14.37923 
1 1 1   -8   23   11 o  180.032   9.3525  374.592   38.467   0.0000   0.0000  374.592   38.467  ?   ?   180.032   9.3525 0.000000 9.352475 
1 1 1   -8   23   12 o  238.616   7.8566  656.062   42.918  663.065   64.433  650.478   57.541  239.110   11.791  237.087   10.614 2.023102 15.86452 
1 1 1   -8   23   13 o   50.582   6.9668   29.975   7.8641   21.065   13.075   35.026   9.8437   42.343   12.564   54.567   8.1159 -12.22390 14.95765 
1 1 1   -8   23   14 o  116.801   6.5983  157.379   17.596  132.928   27.856  173.613   22.697  106.544   11.591  122.502   8.1282 -15.95783 14.15731 
1 1 1   -8   23   15 o  113.692   10.580  150.751   27.258  150.751   27.258   0.0000   0.0000  113.692   10.580  ?   ?  0.000000 10.57968 
1 1 1   -8   23   16 o  218.712   11.907  556.716   59.475  556.716   59.475   0.0000   0.0000  218.712   11.907  ?   ?  0.000000 11.90697 
1 1 1   -8   23   17 o  201.574   7.5470  468.859   34.813  494.910   54.465  450.865   45.267  206.192   11.569  197.152   10.049 9.040421 15.32373 
1 1 1   -8   23   18 o  231.342   8.1486  618.516   43.148  545.399   66.707  671.114   56.577  215.639   13.563  240.412   10.289 -24.77315 17.02415 
1 1 1   -8   23   19 o  107.043   6.8152  132.595   16.637  148.506   28.028  123.939   20.673  112.495   11.009  103.136   8.8284 9.358871 14.11169 
1 1 1   -8   23   20 o  104.145   6.8009  125.650   16.148  142.322   27.496  116.872   19.951  109.965   11.057  100.063   8.7867 9.901360 14.12335 
1 1 1   -8   23   21 o   31.190   12.388   6.3282   13.226   6.3282   13.226   0.0000   0.0000   31.190   12.388  ?   ?  0.000000 12.38803 
1 1 1   -8   23   22 o  231.652   10.622  630.026   56.258   0.0000   0.0000  630.026   56.258  ?   ?   231.652   10.622 0.000000 10.62196 
1 1 1   -8   24    1 o  157.807   9.7744  287.747   35.187  287.747   35.187   0.0000   0.0000  157.807   9.7744  ?   ?  0.000000 9.774409 
1 1 1   -8   24    2 o   66.284   6.4783   50.937   9.7184   58.965   14.937   45.044   12.798   70.967   9.4134   61.885   9.3089 9.082443 13.23882 
1 1 1   -8   24    3 o  394.110   10.317  1790.69   93.130  1892.21  134.241  1696.50  129.308  404.001   14.518  382.431   14.777 21.56961 20.71570 
1 1 1   -8   24    4 o  378.355   9.9853  1650.28   86.533  1798.75  125.098  1514.07  119.825  393.985   13.872  361.241   14.499 32.74390 20.06634 
1 1 1   -8   24    5 o  323.578   9.0079  1206.23   66.754  1322.28   97.236  1102.77   91.808  338.001   12.571  308.523   13.010 29.47803 18.09095 
1 1 1   -8   24    6 o  118.868   8.3641  163.382   22.647   0.0000   0.0000  163.382   22.647  ?   ?   118.868   8.3641 0.000000 8.364090 
1 1 1   -8   24    7 f  262.523   11.086  797.062   66.565   0.0000   0.0000  797.062   66.565  ?   ?   262.523   11.086 0.000000 11.08551 
1 1 1   -8   24    9 o   80.647   6.2585   75.183   11.480   66.309   17.942   81.334   14.938   75.041   10.735   83.704   7.8774 -8.663795 13.31552 
1 1 1   -8   24   10 o   74.028   8.2323   63.869   13.735   0.0000   0.0000   63.869   13.735  ?   ?    74.028   8.2323 0.000000 8.232251 
1 1 1   -8   24   11 o  157.059   6.7415  284.161   24.216  309.221   37.383  266.042   31.787  163.373   10.030  151.629   9.1878 11.74408 13.60189 
1 1 1   -8   24   12 o  224.840   7.5167  582.478   38.689  688.878   58.662  500.569   51.470  243.950   10.514  207.812   10.841 36.13770 15.10246 
1 1 1   -8   24   13 o  183.353   7.1775  387.464   30.111  357.460   46.151  409.703   39.732  175.323   11.547  188.216   9.2366 -12.89333 14.78670 
1 1 1   -8   24   14 o  154.936   6.8319  276.753   24.206  311.482   37.441  251.814   31.728  163.865   10.015  147.377   9.4408 16.48782 13.76314 
1 1 1   -8   24   15 o  148.493   10.908  256.779   36.872  256.779   36.872   0.0000   0.0000  148.493   10.908  ?   ?  0.000000 10.90764 
1 1 1   -8   24   17 o  146.928   7.0880  249.370   23.804  252.930   39.210  247.292   29.955  147.002   11.733  145.970   8.9955 1.031586 14.78412 
1 1 1   -8   24   18 o   61.744   7.3861   44.605   10.247   63.121   18.195   36.004   12.401   72.830   11.261   54.838   10.241 17.99256 15.22141 
1 1 1   -8   24   19 o  111.494   6.8292  143.963   17.371  162.107   29.385  134.215   21.538  117.412   11.047  107.261   8.8374 10.15076 14.14709 
1 1 1   -8   24   20 o   94.336   11.990  106.004   25.345  106.004   25.345   0.0000   0.0000   94.336   11.990  ?   ?  0.000000 11.99017 
1 1 1   -8   24   21 o   43.917   14.482   22.262   16.912   22.262   16.912   0.0000   0.0000   43.917   14.482  ?   ?  0.000000 14.48176 
1 1 1   -8   24   22 o  135.828   8.7835  216.014   27.203   0.0000   0.0000  216.014   27.203  ?   ?   135.828   8.7835 0.000000 8.783502 
1 1 1   -8   25    1 o  200.984   10.436  466.893   47.920  466.893   47.920   0.0000   0.0000  200.984   10.436  ?   ?  0.000000 10.43622 
1 1 1   -8   25    2 o  271.886   11.961  855.500   74.371  855.500   74.371   0.0000   0.0000  271.886   11.961  ?   ?  0.000000 11.96134 
1 1 1   -8   25    3 o  349.049   9.5954  1404.75   76.707  1367.05  110.856  1439.39  106.251  343.155   14.122  352.419   13.175 -9.263153 19.31334 
1 1 1   -8   25    4 o  156.461   6.6330  281.817   23.737  290.968   35.371  274.319   32.018  158.590   9.7765  154.065   9.1062 4.525345 13.36053 
1 1 1   -8   25    5 o   28.767   7.9434   9.8092   5.4107  -4.1517   9.1451   17.328   6.7114   20.788   9.3104   38.106   7.9407 -17.31842 12.23683 
1 1 1   -8   25    6 o  180.564   6.9331  375.388   28.645  377.754   42.939  373.490   38.452  180.629   10.414  179.776   9.3623 0.8528900 14.00368 
1 1 1   -8   25    7 o  223.613   11.231  579.289   57.387  579.289   57.387   0.0000   0.0000  223.613   11.231  ?   ?  0.000000 11.23088 
1 1 1   -8   25    8 o  277.619   11.496  892.842   73.004   0.0000   0.0000  892.842   73.004  ?   ?   277.619   11.496 0.000000 11.49587 
1 1 1   -8   25    9 o  141.652   8.6982  232.073   28.109   0.0000   0.0000  232.073   28.109  ?   ?   141.652   8.6982 0.000000 8.698177 
1 1 1   -8   25   10 o  237.991   7.7570  652.739   42.264  698.080   63.244  616.151   56.813  245.402   11.272  230.634   10.775 14.76770 15.59380 
1 1 1   -8   25   11 o   84.287   6.3221   82.136   12.127   73.820   19.315   87.548   15.581   79.162   10.935   86.832   7.9140 -7.669846 13.49818 
1 1 1   -8   25   12 f  160.240   9.0166  297.175   32.988   0.0000   0.0000  297.175   32.988  ?   ?   160.240   9.0166 0.000000 9.016614 
1 1 1   -8   25   13 o  155.937   6.9551  280.445   24.800  250.355   37.999  302.774   32.733  146.533   11.402  161.735   8.8623 -15.20271 14.44086 
1 1 1   -8   25   14 o   94.573   6.7251  103.461   14.485   86.121   22.342  116.036   19.026   85.371   11.725   99.946   8.3809 -14.57426 14.41248 
1 1 1   -8   25   15 o  314.003   9.2003  1140.66   66.155  1193.46   99.252  1098.45   88.743  319.473   13.583  306.879   12.641 12.59433 18.55552 
1 1 1   -8   25   16 o  152.704   11.399  272.657   39.615  272.657   39.615   0.0000   0.0000  152.704   11.399  ?   ?  0.000000 11.39856 
1 1 1   -8   25   17 o  138.039   11.746  223.764   36.818  223.764   36.818   0.0000   0.0000  138.039   11.746  ?   ?  0.000000 11.74621 
1 1 1   -8   25   18 o   92.258   6.9575   98.803   14.606   80.085   24.984  108.523   18.004   81.395   13.887   96.484   8.2178 -15.08940 16.13662 
1 1 1   -8   25   19 o   51.865   7.6961   31.802   8.8735   17.143   16.506   37.761   10.524   40.361   14.280   56.466   8.3838 -16.10501 16.55949 
1 1 1   -8   25   21 o   72.955   8.4338   62.781   13.846   0.0000   0.0000   62.781   13.846  ?   ?    72.955   8.4338 0.000000 8.433826 
1 1 1   -8   26    1 o  203.393   7.1751  476.243   33.403  451.732   48.712  497.996   45.891  197.536   10.798  207.631   9.6679 -10.09482 14.49366 
1 1 1   -8   26    2 o   94.200   9.3954  103.270   20.019  103.270   20.019   0.0000   0.0000   94.200   9.3954  ?   ?  0.000000 9.395355 
1 1 1   -8   26    3 o   94.154   9.6621  103.272   20.559  103.272   20.559   0.0000   0.0000   94.154   9.6621  ?   ?  0.000000 9.662063 
1 1 1   -8   26    4 o  170.766   10.180  337.699   39.671  337.699   39.671   0.0000   0.0000  170.766   10.180  ?   ?  0.000000 10.17993 
1 1 1   -8   26    5 o   89.659   6.4546   92.875   13.178   87.347   19.737   97.322   17.701   86.412   10.157   91.528   8.5345 -5.116005 13.26672 
1 1 1   -8   26    6 o  177.193   10.402  363.825   42.068  363.825   42.068   0.0000   0.0000  177.193   10.402  ?   ?  0.000000 10.40209 
1 1 1   -8   26    7 o  333.964   9.2588  1287.25   70.816  1405.50  103.317  1182.46   97.256  347.839   12.979  318.890   13.333 28.94913 18.60760 
1 1 1   -8   26    8 o  166.919   9.1451  322.275   34.860   0.0000   0.0000  322.275   34.860  ?   ?   166.919   9.1451 0.000000 9.145082 
1 1 1   -8   26    9 o  284.878   11.715  941.600   76.342   0.0000   0.0000  941.600   76.342  ?   ?   284.878   11.715 0.000000 11.71480 
1 1 1   -8   26   10 o  323.799   12.725  1219.30   94.274   0.0000   0.0000  1219.30   94.274  ?   ?   323.799   12.725 0.000000 12.72521 
1 1 1   -8   26   11 o  144.081   6.5644  239.319   21.625  299.422   33.595  196.794   28.258  160.792   9.1517  130.182   9.5348 30.61000 13.21612 
1 1 1   -8   26   12 o  467.702   12.324  2543.98  132.018  2329.18  191.462  2738.66  182.278  443.214   18.887  482.543   16.502 -39.32919 25.08076 
1 1 1   -8   26   13 o   43.222   8.3489   22.279   7.9730   21.238   11.863   23.137   10.767   42.167   11.807   43.824   10.791 -1.657261 15.99478 
1 1 1   -8   26   14 o  331.083   9.4346  1269.36   71.535  1351.46  106.327  1201.47   96.690  339.742   13.680  320.546   13.186 19.19617 19.00041 
1 1 1   -8   26   15 o  282.621   8.6962  924.606   56.275  957.910   84.809  898.406   75.221  285.968   12.971  277.418   11.855 8.550079 17.57215 
1 1 1   -8   26   16 o   59.336   14.929   43.141   20.287   43.141   20.287   0.0000   0.0000   59.336   14.929  ?   ?  0.000000 14.92897 
1 1 1   -8   26   17 o  114.031   11.689  153.671   30.124  153.671   30.124   0.0000   0.0000  114.031   11.689  ?   ?  0.000000 11.68904 
1 1 1   -8   26   18 f  102.708   12.037  125.604   27.805  125.604   27.805   0.0000   0.0000  102.708   12.037  ?   ?  0.000000 12.03707 
1 1 1   -8   26   19 o   65.772   8.6796   51.186   12.768   0.0000   0.0000   51.186   12.768  ?   ?    65.772   8.6796 0.000000 8.679616 
1 1 1   -8   26   20 o   95.864   6.6114  106.905   14.440  166.247   25.298   78.226   17.587  118.872   9.3589   81.202   9.6352 37.66967 13.43233 
1 1 1   -8   27    1 f  153.635   6.5891  271.854   23.153  280.958   34.022  264.000   31.599  155.784   9.5730  151.054   9.1682 4.729218 13.25510 
1 1 1   -8   27    2 o  124.500   6.3894  178.638   18.175  174.557   26.821  182.103   24.715  122.641   9.6166  125.424   8.6486 -2.783478 12.93358 
1 1 1   -8   27    3 o  187.124   7.0554  403.345   30.212  363.757   44.431  437.388   41.202  177.048   11.001  194.532   9.2658 -17.48370 14.38357 
1 1 1   -8   27    4 o  528.040   19.097  3285.01  230.791  3285.01  230.791   0.0000   0.0000  528.040   19.097  ?   ?  0.000000 19.09713 
1 1 1   -8   27    5 f  201.782   10.784  472.040   49.701  472.040   49.701   0.0000   0.0000  201.782   10.784  ?   ?  0.000000 10.78360 
1 1 1   -8   27    6 o  238.982   7.8675  658.420   43.044  597.030   63.340  711.097   58.673  226.619   12.238  247.857   10.349 -21.23740 16.02683 
1 1 1   -8   27    7 o  107.879   8.4049  134.939   20.622   0.0000   0.0000  134.939   20.622  ?   ?   107.879   8.4049 0.000000 8.404898 
1 1 1   -8   27    8 o  254.282   8.0104  745.775   46.636  771.269   68.864  724.178   63.383  257.700   11.687  249.856   11.094 7.844482 16.11394 
1 1 1   -8   27    9 o  189.978   7.1393  416.098   31.037  409.466   46.620  421.378   41.596  187.740   10.879  190.751   9.5426 -3.010864 14.47091 
1 1 1   -8   27   10 o  179.028   9.3945  371.358   38.421   0.0000   0.0000  371.358   38.421  ?   ?   179.028   9.3945 0.000000 9.394468 
1 1 1   -8   27   11 o  265.270   11.332  817.980   68.754   0.0000   0.0000  817.980   68.754  ?   ?   265.270   11.332 0.000000 11.33219 
1 1 1   -8   27   12 o   35.225   9.0810   14.882   7.3799   14.035   10.451   15.725   10.423   35.240   11.369   36.777   11.285 -1.536495 16.01900 
1 1 1   -8   27   13 f  133.897   6.9930  207.204   21.391  227.111   34.351  194.595   27.338  139.425   10.832  129.337   9.2822 10.08818 14.26522 
1 1 1   -8   27   14 o  219.610   10.347  561.477   51.946   0.0000   0.0000  561.477   51.946  ?   ?   219.610   10.347 0.000000 10.34716 
1 1 1   -8   27   15 o  115.543   6.9206  154.612   18.247  145.534   29.713  160.108   23.120  110.976   11.863  117.251   8.6626 -6.274590 14.68945 
1 1 1   -8   27   16 o   84.402   7.2027   82.929   13.803   62.798   24.691   92.080   16.647   71.341   15.538   88.760   8.2768 -17.41883 17.60538 
1 1 1   -8   27   18 o   29.192   8.8365   10.007   6.4189   21.498   16.453   7.9443   6.9713   43.155   14.286   27.176   9.3007 15.97958 17.04690 
1 1 1   -8   27   19 o   70.819   6.9297   58.692   11.107   54.553   20.277   60.466   13.275   66.367   13.779   71.595   8.2382 -5.227722 16.05397 
1 1 1   -8   27   20 f   76.684   6.8882   68.809   11.980   91.658   21.493   58.510   14.429   87.373   10.972   70.078   9.2042 17.29528 14.32141 
1 1 1   -8   27   22 o   71.997   13.081   64.504   20.796   64.504   20.796   0.0000   0.0000   71.997   13.081  ?   ?  0.000000 13.08126 
1 1 1   -8   28    1 o  159.145   6.6885  291.806   24.347  275.790   35.552  305.953   33.412  154.190   10.114  162.632   8.9969 -8.441116 13.53641 
1 1 1   -8   28    2 o   34.789   8.7006   14.500   6.9205   2.9713   10.791   22.555   9.0196   26.925   11.012   43.392   9.3438 -16.46710 14.44189 
1 1 1   -8   28    3 o  339.661   9.4932  1332.73   73.847  1270.99  106.703  1389.49  102.306  330.138   14.132  345.685   12.933 -15.54718 19.15611 
1 1 1   -8   28    4 o  153.986   10.102  275.150   35.464  275.150   35.464   0.0000   0.0000  153.986   10.102  ?   ?  0.000000 10.10209 
1 1 1   -8   28    5 o  257.959   11.919  773.267   70.294  773.267   70.294   0.0000   0.0000  257.959   11.919  ?   ?  0.000000 11.91905 
1 1 1   -8   28    7 o  322.526   9.2069  1202.31   68.004  1208.55   99.121  1196.77   93.471  321.849   13.464  320.566   12.745 1.282227 18.53930 
1 1 1   -8   28    8 o  200.481   7.2424  463.564   33.231  489.195   49.664  442.788   44.715  205.243   10.591  195.376   10.017 9.867554 14.57783 
1 1 1   -8   28    9 o  238.973   7.8192  659.196   42.779  677.174   63.459  644.221   57.916  241.239   11.508  235.507   10.756 5.732437 15.75198 
1 1 1   -8   28   10 o  173.761   7.1438  348.471   28.396  294.953   42.490  391.662   38.171  158.875   11.750  183.854   9.0847 -24.97882 14.85203 
1 1 1   -8   28   11 o  159.930   9.3628  297.058   34.177   0.0000   0.0000  297.058   34.177  ?   ?   159.930   9.3628 0.000000 9.362777 
1 1 1   -8   28   12 o  224.454   10.461  586.456   53.678   0.0000   0.0000  586.456   53.678  ?   ?   224.454   10.461 0.000000 10.46084 
1 1 1   -8   28   13 o  219.083   10.349  559.408   51.831   0.0000   0.0000  559.408   51.831  ?   ?   219.083   10.349 0.000000 10.34933 
1 1 1   -8   28   14 o  191.203   7.3866  423.189   32.316  481.369   50.820  383.691   41.873  202.770   10.974  181.262   10.117 21.50768 14.92568 
1 1 1   -8   28   15 o   92.941   6.7590  100.319   14.303  108.098   23.974   96.021   17.821   95.466   11.165   90.528   8.6940 4.938446 14.15094 
1 1 1   -8   28   16 o  187.740   7.4481  409.144   31.992  446.375   51.076  385.107   41.040  194.444   11.510  181.253   9.9146 13.19092 15.19142 
1 1 1   -8   28   17 o  123.024   11.553  180.126   32.201  180.126   32.201   0.0000   0.0000  123.024   11.553  ?   ?  0.000000 11.55281 
1 1 1   -8   28   18 o   67.428   7.2265   53.382   10.996   78.435   20.995   43.912   12.909   80.583   11.707   60.493   9.6311 20.09014 15.15969 
1 1 1   -8   28   19 o   59.216   7.4032   41.420   9.8308   47.443   17.981   38.852   11.741   61.793   13.100   56.833   9.3356 4.959969 16.08632 
1 1 1   -8   28   20 o  112.393   6.8983  147.506   17.688  162.658   30.190  139.586   21.827  116.225   11.481  108.683   8.8368 7.542351 14.48774 
1 1 1   -8   28   22 o   46.081   13.649   26.712   15.441   26.712   15.441   0.0000   0.0000   46.081   13.649  ?   ?  0.000000 13.64882 
1 1 1   -8   29    1 f  306.181   8.9002  1082.61   62.405  982.323   89.996  1175.49   86.609  290.205   13.565  318.135   11.896 -27.93002 18.04259 
1 1 1   -8   29    2 o  365.021   9.8513  1541.07   82.360  1622.40  118.664  1465.48  114.401  372.887   13.906  354.276   14.114 18.61139 19.81395 
1 1 1   -8   29    3 o  308.286   13.026  1107.47   91.851  1107.47   91.851   0.0000   0.0000  308.286   13.026  ?   ?  0.000000 13.02598 
1 1 1   -8   29    4 o  150.066   6.7193  259.696   23.057  247.223   34.286  269.994   31.154  145.805   10.324  152.668   8.9406 -6.863693 13.65741 
1 1 1   -8   29    5 o  235.803   10.652  645.393   57.432   0.0000   0.0000  645.393   57.432  ?   ?   235.803   10.652 0.000000 10.65185 
1 1 1   -8   29    6 o  246.393   11.775  706.871   66.320  706.871   66.320   0.0000   0.0000  246.393   11.775  ?   ?  0.000000 11.77533 
1 1 1   -8   29    7 o  109.089   9.9957  138.897   24.720  138.897   24.720   0.0000   0.0000  109.089   9.9957  ?   ?  0.000000 9.995729 
1 1 1   -8   29    8 o  280.717   8.5592  911.057   55.017  893.648   80.828  926.085   75.099  276.566   12.783  282.004   11.642 -5.437439 17.28982 
1 1 1   -8   29    9 o  230.919   11.590  622.096   61.157  622.096   61.157   0.0000   0.0000  230.919   11.590  ?   ?  0.000000 11.58977 
1 1 1   -8   29   10 o  130.994   6.7068  198.290   20.073  165.295   30.447  223.658   26.697  118.632   11.333  138.828   8.4282 -20.19596 14.12337 
1 1 1   -8   29   11 o  270.612   8.3582  848.111   51.789  959.838   77.561  758.217   69.571  286.442   11.837  254.478   11.959 31.96423 16.82660 
1 1 1   -8   29   12 f   96.493   8.6181  108.746   18.863   0.0000   0.0000  108.746   18.863  ?   ?    96.493   8.6181 0.000000 8.618134 
1 1 1   -8   29   13 o   69.972   7.0782   57.159   11.198   40.258   19.379   65.631   13.721   57.159   14.705   74.827   8.1292 -17.66803 16.80266 
1 1 1   -8   29   14 o  228.541   7.8193  606.391   40.907  684.974   62.548  547.660   54.074  241.250   11.341  215.850   10.964 25.39980 15.77437 
1 1 1   -8   29   15 o  135.133   6.9042  212.002   21.317  260.135   34.807  183.113   26.966  148.628   10.279  124.843   9.4934 23.78544 13.99227 
1 1 1   -8   29   16 o   16.938   7.0321   0.8227   4.4888 -18.6064   11.702   4.1746   4.8606   18.574   8.9862   21.067   7.7111 -2.493181 11.84114 
1 1 1   -8   29   17 o  132.975   7.0018  205.889   21.269  238.878   35.104  186.755   26.734  141.747   10.886  125.860   9.3322 15.88705 14.33878 
1 1 1   -8   29   18 o   89.669   12.659   98.137   25.298   98.137   25.298   0.0000   0.0000   89.669   12.659  ?   ?  0.000000 12.65878 
1 1 1   -8   29   19 o   85.548   8.6371   86.743   16.707   0.0000   0.0000   86.743   16.707  ?   ?    85.548   8.6371 0.000000 8.637055 
1 1 1   -8   30    1 o  377.869   14.282  1670.92  123.492   0.0000   0.0000  1670.92  123.492  ?   ?   377.869   14.282 0.000000 14.28177 
1 1 1   -8   30    2 o  176.666   10.241  362.605   41.296  362.605   41.296   0.0000   0.0000  176.666   10.241  ?   ?  0.000000 10.24057 
1 1 1   -8   30    3 o  276.723   8.4894  884.966   53.791  780.985   78.125  978.693   74.173  258.419   13.232  290.165   11.172 -31.74609 17.31703 
1 1 1   -8   30    4 o  163.924   9.3590  311.780   35.024   0.0000   0.0000  311.780   35.024  ?   ?   163.924   9.3590 0.000000 9.358961 
1 1 1   -8   30    5 o   96.848   6.6777  108.523   14.735  100.041   21.831  115.621   19.970   92.311   10.503   99.642   8.8338 -7.331139 13.72393 
1 1 1   -8   30    6 o  308.100   9.0418  1098.85   63.793  1038.69   92.963  1152.40   87.702  297.667   13.660  314.269   12.196 -16.60168 18.31225 
1 1 1   -8   30    7 o  128.782   10.193  193.619   29.846  193.619   29.846   0.0000   0.0000  128.782   10.193  ?   ?  0.000000 10.19265 
1 1 1   -8   30    8 o  377.111   15.161  1680.47  130.805  1680.47  130.805   0.0000   0.0000  377.111   15.161  ?   ?  0.000000 15.16150 
1 1 1   -8   30    9 o  142.598   6.9887  235.201   22.776  195.468   33.570  269.093   31.004  128.938   11.477  152.131   8.9294 -23.19267 14.54137 
1 1 1   -8   30   10 o   50.181   8.1579   29.881   9.0626   18.131   15.625   35.838   11.125   40.705   13.924   54.856   9.1702 -14.15107 16.67256 
1 1 1   -8   30   11 o   36.262   9.0155   15.874   7.4624   7.5678   15.617   18.331   8.4950   33.861   13.457   38.931   9.5838 -5.069828 16.52114 
1 1 1   -8   30   12 o   63.980   7.6007   48.073   10.930   37.531   20.814   52.088   12.844   55.187   15.704   66.413   8.6411 -11.22596 17.92415 
1 1 1   -8   30   13 f   69.324   8.8697   56.861   13.773   0.0000   0.0000   56.861   13.773  ?   ?    69.324   8.8697 0.000000 8.869681 
1 1 1   -8   30   14 o  239.768   8.0573  669.633   44.225  718.278   67.171  632.411   58.757  246.011   11.946  231.342   11.112 14.66905 16.31487 
1 1 1   -8   30   15 o  100.712   7.0822  118.319   16.247  102.658   27.211  126.995   20.254   91.744   13.327  103.946   8.5758 -12.20200 15.84807 
1 1 1   -8   30   16 o  205.845   7.6953  494.551   36.249  525.514   56.364  472.710   47.338  209.716   11.771  199.785   10.371 9.930527 15.68837 
1 1 1   -8   30   17 o   57.791   7.9172   39.713   10.213   48.875   19.374   36.186   12.019   62.329   13.912   54.559   9.9773 7.769665 17.11967 
1 1 1   -8   30   18 o   57.937   13.652   42.418   17.833   42.418   17.833   0.0000   0.0000   57.937   13.652  ?   ?  0.000000 13.65186 
1 1 1   -8   30   19 o   63.158   14.708   51.208   20.897   51.208   20.897   0.0000   0.0000   63.158   14.708  ?   ?  0.000000 14.70841 
1 1 1   -8   30   20 o  157.261   12.470  303.486   44.588  303.486   44.588   0.0000   0.0000  157.261   12.470  ?   ?  0.000000 12.46990 
1 1 1   -8   30   21 o   98.015   12.790  119.933   28.054  119.933   28.054   0.0000   0.0000   98.015   12.790  ?   ?  0.000000 12.79026 
1 1 1   -8   30   22 o   43.096   14.140   23.160   16.130   23.160   16.130   0.0000   0.0000   43.096   14.140  ?   ?  0.000000 14.13951 
1 1 1   -8   31    2 o  238.971   7.8031  659.704   42.690  655.787   62.067  663.220   58.810  237.202   11.448  238.771   10.772 -1.569336 15.71906 
1 1 1   -8   31    3 o  245.432   10.957  701.309   61.493   0.0000   0.0000  701.309   61.493  ?   ?   245.432   10.957 0.000000 10.95694 
1 1 1   -8   31    4 o  189.598   7.1852  415.210   31.174  409.909   45.962  419.726   42.422  187.502   10.738  190.015   9.7716 -2.513016 14.51846 
1 1 1   -8   31    5 o  241.223   7.9221  673.069   43.749  651.999   64.157  691.382   59.812  236.077   11.893  243.570   10.738 -7.493164 16.02358 
1 1 1   -8   31    6 o  241.039   7.9802  672.416   44.035  626.581   64.654  712.076   60.142  231.163   12.244  247.138   10.640 -15.97485 16.22143 
1 1 1   -8   31    7 o  245.600   8.1053  698.742   45.573  664.905   66.684  728.395   62.425  237.962   12.265  249.697   10.932 -11.73425 16.43019 
1 1 1   -8   31    8 f  111.333   10.142  145.513   25.601  145.513   25.601   0.0000   0.0000  111.333   10.142  ?   ?  0.000000 10.14185 
1 1 1   -8   31    9 o  206.318   11.410  500.326   53.756  500.326   53.756   0.0000   0.0000  206.318   11.410  ?   ?  0.000000 11.41000 
1 1 1   -8   31   10 o   83.151   7.1959   80.613   13.582   76.718   20.206   83.824   18.344   80.109   11.318   84.245   9.6738 -4.136368 14.88871 
1 1 1   -8   31   11 o  114.141   6.8623  151.349   17.873  188.226   29.138  129.105   22.630  126.396   10.141  104.719   9.5311 21.67701 13.91715 
1 1 1   -8   31   12 o   73.224   7.6417   62.936   12.639   81.617   22.288   54.081   15.345   82.180   12.200   67.153   10.295 15.02688 15.96375 
1 1 1   -8   31   13 o  193.442   10.016  440.877   44.264   0.0000   0.0000  440.877   44.264  ?   ?   193.442   10.016 0.000000 10.01582 
1 1 1   -8   31   14 o  159.727   9.4337  300.662   34.389   0.0000   0.0000  300.662   34.389  ?   ?   159.727   9.4337 0.000000 9.433698 
1 1 1   -8   31   15 o   86.874   7.0471   88.363   13.914   76.297   22.724   95.600   17.599   78.684   13.055   89.923   8.6437 -11.23898 15.65749 
1 1 1   -8   31   16 o   42.940   8.7423   22.411   8.3130   33.828   15.120   17.465   9.9521   51.945   12.785   37.820   10.890 14.12471 16.79438 
1 1 1   -8   31   17 o   68.236   7.4874   55.066   11.520   67.184   21.263   50.031   13.706   73.380   13.122   64.374   9.5791 9.006035 16.24642 
1 1 1   -8   31   18 o   0.0000   0.0000 -21.1402   5.0129 -21.1402   5.0129   0.0000   0.0000   0.0000   0.0000  ?   ?  0.000000 0.000000 
1 1 1   -8   31   19 o   71.073   7.2660   59.813   11.672  107.659   22.346   41.860   13.688   94.147   10.534   58.209   10.650 35.93741 14.97951 
1 1 1   -8   31   20 o   47.470   13.927   28.959   16.140   28.959   16.140   0.0000   0.0000   47.470   13.927  ?   ?  0.000000 13.92713 
1 1 1   -8   31   21 f   52.164   14.090   35.525   17.242   35.525   17.242   0.0000   0.0000   52.164   14.090  ?   ?  0.000000 14.08951 
1 1 1   -8   32    1 o  235.246   7.8080  640.096   42.050  567.943   60.869  705.964   58.158  220.171   12.106  246.247   10.325 -26.07539 15.91141 
1 1 1   -8   32    2 o  290.796   12.090  990.176   80.419   0.0000   0.0000  990.176   80.419  ?   ?   290.796   12.090 0.000000 12.08985 
1 1 1   -8   32    3 o  196.043   7.2747  444.414   32.637  422.875   47.778  463.258   44.688  190.154   11.007  199.458   9.8033 -9.303864 14.74006 
1 1 1   -8   32    4 o   80.655   6.9011   75.629   12.638   48.507   18.826   97.876   17.050   63.080   13.431   91.593   8.2070 -28.51357 15.73983 
1 1 1   -8   32    5 o  123.402   6.6676  176.279   18.792  166.576   28.019  184.212   25.335  119.116   10.364  125.696   8.8489 -6.579994 13.62779 
1 1 1   -8   32    6 o  139.148   6.8200  224.211   21.689  250.896   31.858  201.159   29.611  146.526   9.5362  131.025   9.9321 15.50067 13.76900 
1 1 1   -8   32    7 o  126.245   6.8750  184.801   19.822  165.867   29.170  201.044   27.018  118.555   10.853  131.159   9.0412 -12.60366 14.12575 
1 1 1   -8   32    8 o  141.927   7.1326  233.806   23.132  217.321   34.923  246.693   30.877  135.523   11.345  145.163   9.3280 -9.639145 14.68723 
1 1 1   -8   32    9 o   77.275   11.829   71.997   20.289   71.997   20.289   0.0000   0.0000   77.275   11.829  ?   ?  0.000000 11.82869 
1 1 1   -8   32   10 o  132.533   7.0020  204.222   21.198  177.612   31.803  225.496   28.436  122.091   11.498  138.660   8.9944 -16.56940 14.59833 
1 1 1   -8   32   11 f   85.595   7.2017   85.665   14.000   72.959   23.090   93.052   17.606   77.004   13.576   88.829   8.7596 -11.82484 16.15656 
1 1 1   -8   32   12 o   86.485   7.2372   87.569   14.217   87.829   23.507   87.419   17.853   84.939   12.441   85.860   9.2140 -0.9216003 15.48163 
1 1 1   -8   32   13 o  201.281   7.6378  473.250   35.179  554.640   54.857  416.400   45.847  215.696   11.132  187.076   10.736 28.61996 15.46507 
1 1 1   -8   32   14 o  141.166   9.2065  235.717   29.631   0.0000   0.0000  235.717   29.631  ?   ?   141.166   9.2065 0.000000 9.206550 
1 1 1   -8   32   15 o  133.689   7.0139  208.995   21.421  205.806   33.940  211.107   27.616  130.545   11.457  133.482   9.0788 -2.937424 14.61814 
1 1 1   -8   32   16 f   38.164   9.1072   17.895   7.8564   26.186   13.739   13.866   9.5767   45.648   12.678   34.159   10.869 11.48950 16.69931 
1 1 1   -8   32   17 o   32.754   9.2354   13.105   7.2322   5.4135   15.263   15.332   8.2127   31.657   13.038   35.306   9.8007 -3.648819 16.31093 
1 1 1   -8   32   18 o   54.606   14.156   38.691   17.866   38.691   17.866   0.0000   0.0000   54.606   14.156  ?   ?  0.000000 14.15603 
1 1 1   -8   32   19 o   37.535   13.995   14.941   16.140   14.941   16.140   0.0000   0.0000   37.535   13.995  ?   ?  0.000000 13.99515 
1 1 1   -8   32   20 o   57.047   14.195   42.673   18.489   42.673   18.489   0.0000   0.0000   57.047   14.195  ?   ?  0.000000 14.19491 
1 1 1   -8   33    1 o  114.278   9.1379  152.637   23.740   0.0000   0.0000  152.637   23.740  ?   ?   114.278   9.1379 0.000000 9.137870 
1 1 1   -8   33    2 o  127.603   6.6668  188.538   19.434  169.259   28.422  205.467   26.634  119.990   10.436  132.739   8.8023 -12.74905 13.65265 
1 1 1   -8   33    3 f  148.918   9.3011  259.060   31.594   0.0000   0.0000  259.060   31.594  ?   ?   148.918   9.3011 0.000000 9.301114 
1 1 1   -8   33    4 o   63.302   10.089   47.900   14.149   0.0000   0.0000   47.900   14.149  ?   ?    63.302   10.089 0.000000 10.08874 
1 1 1   -8   33    5 o  107.672   6.9021  134.692   16.947  153.087   24.101  116.700   23.835  114.224   9.2838   99.250   10.642 14.97423 14.12204 
1 1 1   -8   33    6 o  153.108   6.9900  272.086   24.470  273.042   35.973  271.264   33.382  152.250   10.369  152.032   9.6276 0.2175446 14.14924 
1 1 1   -8   33    7 o   81.807   7.5765   78.372   14.047  112.014   22.030   55.320   18.236   97.244   10.026   67.355   12.262 29.88911 15.83873 
1 1 1   -8   33    8 o  109.629   7.0751  140.033   17.686  134.643   27.245  143.958   23.251  106.137   11.375  110.531   9.2611 -4.393936 14.66822 
1 1 1   -8   33    9 o  113.513   7.0409  150.188   18.232  155.152   27.614  146.353   24.275  114.176   10.674  111.256   9.6120 2.920822 14.36379 
1 1 1   -8   33   10 o   45.801   13.127   25.903   14.492   25.903   14.492   0.0000   0.0000   45.801   13.127  ?   ?  0.000000 13.12687 
1 1 1   -8   33   11 o   16.275   7.6316  -7.1822   7.1827 -18.7835   11.197   0.9299   9.3630   17.854   8.6734   23.710   10.020 -5.856001 13.25233 
1 1 1   -8   33   12 o  107.456   11.863  139.983   28.736  139.983   28.736   0.0000   0.0000  107.456   11.863  ?   ?  0.000000 11.86261 
1 1 1   -8   33   13 o  116.634   7.1598  159.348   19.051  180.449   31.839  147.579   23.778  122.149   11.506  111.364   9.4017 10.78506 14.85841 
1 1 1   -8   33   14 o   98.953   6.8659  114.794   15.478  131.964   24.955  104.059   19.732  104.611   10.550   93.298   9.3518 11.31318 14.09810 
1 1 1   -8   33   15 o   70.733   9.1122   60.213   14.433   0.0000   0.0000   60.213   14.433  ?   ?    70.733   9.1122 0.000000 9.112182 
1 1 1   -8   33   16 o   23.118   8.7603   4.7051   6.3799   5.7355   11.978   4.2969   7.5383   29.136   11.716   23.953   9.4024 5.182541 15.02197 
1 1 1   -8   33   17 o   63.931   7.2819   48.632   10.482   73.552   18.694   37.203   12.660   77.289   10.849   54.727   10.472 22.56168 15.07876 
1 1 1   -8   33   19 o   64.793   14.543   55.257   21.070   55.257   21.070   0.0000   0.0000   64.793   14.543  ?   ?  0.000000 14.54319 
1 1 1   -8   34    1 o   86.549   6.6824   87.152   13.156   84.285   18.876   89.860   18.346   84.345   9.9535   87.296   9.3109 -2.950790 13.62957 
1 1 1   -8   34    2 o  135.120   6.7427  211.841   20.820  194.739   30.606  226.570   28.404  128.427   10.487  139.118   8.9540 -10.69130 13.78955 
1 1 1   -8   34    3 o  103.799   6.9813  125.414   16.516  103.100   23.258  148.112   23.457   92.928   11.139  112.241   9.1970 -19.31270 14.44525 
1 1 1   -8   34    4 o   28.967   11.848   4.0313   12.492   0.0000   0.0000   4.0313   12.492  ?   ?    28.967   11.848 0.000000 11.84773 
1 1 1   -8   34    5 o  130.681   9.5556  201.280   28.429   0.0000   0.0000  201.280   28.429  ?   ?   130.681   9.5556 0.000000 9.555588 
1 1 1   -8   34    6 o   57.456   9.0405   39.534   11.515   48.253   16.790   31.792   15.822   62.703   12.119   50.557   13.427 12.14652 18.08721 
1 1 1   -8   34    7 o  136.484   7.0134  217.048   21.870  213.594   33.032  219.744   29.183  133.889   10.855  136.463   9.3856 -2.573929 14.34982 
1 1 1   -8   34    8 o  113.236   7.0875  149.771   18.306  147.137   27.463  151.878   24.557  110.818   10.954  113.183   9.5537 -2.364830 14.53451 
1 1 1   -8   34    9 o  119.384   7.0603  166.543   19.236  166.262   29.367  166.755   25.458  117.703   11.012  118.578   9.4433 -0.8752365 14.50620 
1 1 1   -8   34   10 o  100.121   10.940  120.867   24.702  120.867   24.702   0.0000   0.0000  100.121   10.940  ?   ?  0.000000 10.94042 
1 1 1   -8   34   11 o  148.885   11.278  267.216   38.206  267.216   38.206   0.0000   0.0000  148.885   11.278  ?   ?  0.000000 11.27791 
1 1 1   -8   34   12 o   94.768   7.5642  105.869   16.297   90.345   25.257  116.943   21.332   85.027   13.401   98.854   9.5312 -13.82745 16.44471 
1 1 1   -8   34   13 o   57.267   8.3925   39.451   10.691   39.035   19.689   39.624   12.731   54.798   15.161   56.814   10.147 -2.016754 18.24356 
1 1 1   -8   34   14 o  106.461   7.0499  133.387   17.109  126.312   27.724  137.740   21.743  101.021   12.219  107.369   8.9140 -6.347977 15.12521 
1 1 1   -8   34   15 o   37.430   10.365   17.439   9.1984   0.0000   0.0000   17.439   9.1984  ?   ?    37.430   10.365 0.000000 10.36532 
1 1 1   -8   34   16 o   17.041   7.3940  -0.5863   5.3514   3.6757   10.636  -2.0309   6.1923   26.512   10.898   17.374   7.7292 9.138071 13.36038 
1 1 1   -8   34   17 o   42.865   13.862   23.214   15.533   23.214   15.533   0.0000   0.0000   42.865   13.862  ?   ?  0.000000 13.86249 
1 1 1   -8   34   18 o   67.092   14.706   59.567   21.993   59.567   21.993   0.0000   0.0000   67.092   14.706  ?   ?  0.000000 14.70619 
1 1 1   -8   35    1 o  214.438   7.5287  535.624   36.953  525.959   53.773  544.272   50.865  210.481   11.185  214.641   10.368 -4.160568 15.25090 
1 1 1   -8   35    2 o  141.402   6.9613  232.762   22.496  222.385   32.354  242.473   31.301  136.923   10.385  143.358   9.5792 -6.434891 14.12823 
1 1 1   -8   35    3 o   34.132   10.015   13.997   8.3454   16.382   10.745   10.368   13.250   37.075   11.473   33.554   12.645 3.521881 17.07391 
1 1 1   -8   35    4 o   38.720   9.9296   18.347   8.8552   16.428   11.669   20.952   13.598   37.366   12.009   41.650   12.910 -4.283970 17.63172 
1 1 1   -8   35    5 o  102.969   10.093  126.463   23.519   0.0000   0.0000  126.463   23.519  ?   ?   102.969   10.093 0.000000 10.09306 
1 1 1   -8   35    6 f  149.118   9.6329  263.639   32.753   0.0000   0.0000  263.639   32.753  ?   ?   149.118   9.6329 0.000000 9.632852 
1 1 1   -8   35    7 o  110.697   7.0019  143.367   17.677  165.749   26.862  126.269   23.478  117.842   10.039  102.727   10.100 15.11520 14.24043 
1 1 1   -8   35    8 o   80.483   7.4691   76.363   13.624   76.803   21.166   76.051   17.801   79.031   12.064   79.469   9.9917 -0.4375229 15.66466 
1 1 1   -8   35    9 o  112.542   7.1465  148.581   18.343  156.205   27.981  142.837   24.289  113.744   10.863  109.244   9.8029 4.499557 14.63213 
1 1 1   -8   35   10 o  130.060   7.1743  198.513   21.308  183.759   31.936  210.350   28.605  122.922   11.465  132.770   9.4602 -9.848114 14.86444 
1 1 1   -8   35   11 o   38.784   12.991   17.901   13.596   17.901   13.596   0.0000   0.0000   38.784   12.991  ?   ?  0.000000 12.99076 
1 1 1   -8   35   12 o   67.003   13.759   57.592   20.426   57.592   20.426   0.0000   0.0000   67.003   13.759  ?   ?  0.000000 13.75933 
1 1 1   -8   35   13 o   79.203   7.4966   74.508   13.449   72.443   23.523   75.512   16.393   74.898   14.220   79.049   9.2192 -4.150551 16.94693 
1 1 1   -8   35   14 o   54.712   8.4351   36.317   10.240   43.655   19.323   33.451   12.075   57.512   14.625   51.718   10.543 5.794052 18.02903 
1 1 1   -8   35   15 o   30.526   9.3642   11.285   7.1767   11.327   12.697   11.265   8.6997   33.198   12.406   31.057   10.391 2.140881 16.18288 
1 1 1   -8   36    1 o  101.802   9.6866  123.418   22.334  123.418   22.334   0.0000   0.0000  101.802   9.6866  ?   ?  0.000000 9.686564 
1 1 1   -8   36    2 o   16.423   7.5142  -4.1931   6.3496  -4.4628   7.5276  -3.5280   11.821   18.111   8.2463   24.074   10.697 -5.963402 13.50623 
1 1 1   -8   36    3 o   32.723   9.6243   12.912   7.6998   22.322   9.6960  -3.1524   12.669   42.563   10.092   25.155   11.130 17.40799 15.02412 
1 1 1   -8   36    4 o   52.399   9.3091   33.333   10.773   58.642   16.072   12.688   14.516   69.508   10.406   35.685   13.279 33.82285 16.87047 
1 1 1   -8   36    5 o   36.696   10.917   16.411   9.8610   14.228   14.090   18.508   13.806   36.460   13.160   39.506   13.087 -3.046009 18.55957 
1 1 1   -8   36    6 o   67.833   10.957   56.412   16.458   0.0000   0.0000   56.412   16.458  ?   ?    67.833   10.957 0.000000 10.95715 
1 1 1   -8   36    7 o   70.974   11.792   62.358   18.513   0.0000   0.0000   62.358   18.513  ?   ?    70.974   11.792 0.000000 11.79202 
1 1 1   -8   36    8 o   35.304   10.626   15.205   9.3008   20.549   13.173   9.8920   13.134   40.802   12.716   32.767   12.533 8.035637 17.85402 
1 1 1   -8   36    9 o   42.514   10.622   22.604   10.322   15.608   14.433   29.929   14.768   37.334   13.339   48.385   13.027 -11.05172 18.64478 
1 1 1   -8   36   10 o   32.927   10.325   13.064   8.6707   17.340   11.505   7.4437   13.192   37.632   11.906   31.102   12.366 6.530279 17.16575 
1 1 1   -8   36   11 o  102.662   7.2951  124.678   17.057  104.528   25.650  140.653   22.838   91.200   12.605  108.046   9.3113 -16.84635 15.67130 
1 1 1   -8   36   12 o   72.044   13.468   66.840   21.426   66.840   21.426   0.0000   0.0000   72.044   13.468  ?   ?  0.000000 13.46787 
1 1 1   -8   36   13 o   52.533   9.9070   34.301   11.494   53.575   19.115   23.385   14.384   64.243   13.413   42.793   13.280 21.45069 18.87508 
1 1 1   -8   36   14 o   22.189   8.8157   3.4381   6.7000  -4.3411   14.957   5.3910   7.4939   26.511   11.888   24.726   9.4645 1.784647 15.19517 
1 1 1   -8   36   15 o   61.482   13.598   49.622   18.656   49.622   18.656   0.0000   0.0000   61.482   13.598  ?   ?  0.000000 13.59776 
1 1 1   -8   37    1 o   42.062   9.3593   21.756   8.7920   14.723   11.778   30.608   13.214   35.717   12.091   49.390   11.827 -13.67355 16.91359 
1 1 1   -8   37    2 o   80.756   10.101   78.904   18.292   78.904   18.292   0.0000   0.0000   80.756   10.101  ?   ?  0.000000 10.10097 
1 1 1   -8   37    3 o   42.630   13.636   22.382   15.058   22.382   15.058   0.0000   0.0000   42.630   13.636  ?   ?  0.000000 13.63610 
1 1 1   -8   37    4 o   26.387   10.383   5.2411   9.2127   11.024   12.656  -1.2771   13.436   33.247   12.394   26.670   11.642 6.577311 17.00389 
1 1 1   -8   37    5 o   93.162   7.7158  102.788   16.331  104.195   23.281  101.424   22.914   92.188   11.249   90.950   11.228 1.238075 15.89343 
1 1 1   -8   37    6 o   73.211   8.5100   64.294   14.017   50.219   19.810   78.405   19.835   62.227   14.201   79.764   11.152 -17.53657 18.05659 
1 1 1   -8   37    7 o   29.083   11.928   4.7846   12.704   0.0000   0.0000   4.7846   12.704  ?   ?    29.083   11.928 0.000000 11.92756 
1 1 1   -8   37    8 o   31.356   12.579   7.2811   13.775   0.0000   0.0000   7.2811   13.775  ?   ?    31.356   12.579 0.000000 12.57924 
1 1 1   -8   37    9 o   78.144   7.8868   73.007   13.935   75.298   20.374   70.993   19.103   77.471   11.848   75.419   11.405 2.052292 16.44492 
1 1 1   -8   37   10 o   82.506   7.8020   81.340   14.581   68.049   21.541   92.581   19.810   72.591   13.439   86.909   10.133 -14.31755 16.83131 
1 1 1   -8   37   11 o   32.039   10.554   12.228   8.9827   2.0404   12.367   23.603   13.068   27.056   11.478   42.866   12.520 -15.81019 16.98508 
1 1 1   -8   37   12 o   85.299   7.5600   86.834   14.630   93.014   23.484   82.914   18.703   85.669   12.311   82.062   10.159 3.607201 15.96110 
1 1 1   -8   37   13 o   72.233   14.685   69.429   23.487   69.429   23.487   0.0000   0.0000   72.233   14.685  ?   ?  0.000000 14.68493 
1 1 1   -8   37   14 o   79.812   14.083   83.972   24.825   83.972   24.825   0.0000   0.0000   79.812   14.083  ?   ?  0.000000 14.08293 
1 1 1   -8   37   15 f   29.805   11.999   6.8813   12.579   6.8813   12.579   0.0000   0.0000   29.805   11.999  ?   ?  0.000000 11.99871 
1 1 1   -8   38    1 o   20.998   9.5720  -5.6599   10.180 -13.9952   14.213   3.1189   14.587   22.517   10.614   29.787   12.543 -7.269424 16.43074 
1 1 1   -8   38    2 o   59.308   9.6206   43.066   12.632   35.550   17.745   50.789   17.987   52.191   14.375   63.106   12.870 -10.91491 19.29471 
1 1 1   -8   38    4 f   49.417   13.814   31.788   16.255   31.788   16.255   0.0000   0.0000   49.417   13.814  ?   ?  0.000000 13.81420 
1 1 1   -8   38    5 o   62.010   9.0720   46.856   12.515   58.260   17.351   34.491   18.067   68.154   11.515   51.137   14.657 17.01703 18.63953 
1 1 1   -8   38    6 o   85.959   7.9949   88.398   15.574   77.887   22.323   98.366   21.739   78.104   12.918   89.214   10.852 -11.10985 16.87191 
1 1 1   -8   38    7 o   94.113   7.4975  105.428   16.042  107.112   23.786  104.024   21.727   92.675   11.438   91.887   10.503 0.7876663 15.52907 
1 1 1   -8   38    8 o   62.155   12.729   49.924   17.526   0.0000   0.0000   49.924   17.526  ?   ?    62.155   12.729 0.000000 12.72861 
1 1 1   -8   38    9 o   77.670   10.769   75.123   18.660   0.0000   0.0000   75.123   18.660  ?   ?    77.670   10.769 0.000000 10.76914 
1 1 1   -8   38   10 o   47.497   9.9389   28.322   10.474   35.387   14.964   21.537   14.664   52.086   12.658   41.188   13.480 10.89764 18.49177 
1 1 1   -8   38   11 o   52.310   8.9515   33.758   10.349   21.353   15.838   42.999   13.671   41.169   14.020   58.446   10.593 -17.27612 17.57236 
1 1 1   -8   38   12 o   57.228   8.8238   40.273   11.205   31.431   19.161   44.867   13.812   48.203   15.378   59.696   10.475 -11.49279 18.60674 
1 1 1   -8   38   13 o   52.935   14.964   38.642   18.961   38.642   18.961   0.0000   0.0000   52.935   14.964  ?   ?  0.000000 14.96358 
1 1 1   -8   38   14 o   83.490   14.252   93.674   26.300   93.674   26.300   0.0000   0.0000   83.490   14.252  ?   ?  0.000000 14.25206 
1 1 1   -8   39    1 o  149.178   7.4722  263.873   25.472  299.265   37.898  234.710   34.402  156.273   10.642  138.056   10.960 18.21690 15.27656 
1 1 1   -8   39    2 o  101.408   7.4869  122.352   17.282  120.994   24.359  123.728   24.523   98.851   10.932  100.011   10.871 -1.161011 15.41679 
1 1 1   -8   39    3 o  144.705   11.046  258.862   36.367  258.862   36.367   0.0000   0.0000  144.705   11.046  ?   ?  0.000000 11.04628 
1 1 1   -8   39    4 o   52.621   13.908   36.777   17.028   36.777   17.028   0.0000   0.0000   52.621   13.908  ?   ?  0.000000 13.90808 
1 1 1   -8   39    5 o  104.185   11.355  135.685   26.681  135.685   26.681   0.0000   0.0000  104.185   11.355  ?   ?  0.000000 11.35493 
1 1 1   -8   39    6 o   25.066   10.231   3.7144   9.2929   7.3420   12.041  -1.6287   14.614   29.842   11.831   27.202   11.999 2.640574 16.85026 
1 1 1   -8   39    7 o   55.652   9.3290   38.333   11.481   44.157   16.654   33.058   15.849   58.109   12.844   49.920   13.519 8.188885 18.64753 
1 1 1   -8   39    8 o   76.989   7.8678   71.345   13.691   79.346   20.389   64.775   18.476   79.170   11.576   71.339   11.703 7.830666 16.46121 
1 1 1   -8   39    9 o   23.385   10.359  -2.1102   11.003   0.0000   0.0000  -2.1102   11.003  ?   ?    23.385   10.359 0.000000 10.35885 
1 1 1   -8   39   10 o   31.714   10.212   12.293   8.4349   21.674   12.890   5.2681   11.155   40.849   12.553   27.670   11.241 13.17872 16.85078 
1 1 1   -8   39   11 o   61.065   8.2448   45.619   11.247   45.599   17.470   45.633   14.698   58.304   13.358   59.599   11.168 -1.295303 17.41154 
1 1 1   -8   39   12 o   26.721   11.774  -0.8889   14.038  -0.8889   14.038   0.0000   0.0000   26.721   11.774  ?   ?  0.000000 11.77450 
1 1 1   -8   40    1 o   70.556   14.821   67.173   23.209   67.173   23.209   0.0000   0.0000   70.556   14.821  ?   ?  0.000000 14.82092 
1 1 1   -8   40    2 o  165.857   7.4957  328.017   28.426  340.142   41.593  317.388   38.940  165.227   11.044  160.004   10.677 5.223724 15.36172 
1 1 1   -8   40    3 f   73.860   12.050   69.978   19.700   69.978   19.700   0.0000   0.0000   73.860   12.050  ?   ?  0.000000 12.04962 
1 1 1   -8   40    4 o   52.206   9.7017   34.131   11.184   38.300   15.260   29.294   16.438   54.016   12.561   46.786   14.136 7.229721 18.91081 
1 1 1   -8   40    5 o   64.970   13.179   55.609   18.957   55.609   18.957   0.0000   0.0000   64.970   13.179  ?   ?  0.000000 13.17941 
1 1 1   -8   40    6 o   25.499   11.029   0.4786   11.833   0.4786   11.833   0.0000   0.0000   25.499   11.029  ?   ?  0.000000 11.02931 
1 1 1   -8   40    7 o   32.291   10.847   12.597   9.4786  -1.9194   14.319   23.920   12.646   26.623   11.804   42.690   12.271 -16.06681 17.02638 
1 1 1   -8   40    8 o   72.065   7.7627   62.917   12.622   69.932   19.901   58.196   16.327   73.277   12.281   67.578   10.910 5.698898 16.42735 
1 1 1   -8   40    9 o   23.672   9.6109   3.6368   8.1479   4.3012   12.295   3.1165   10.880   27.838   11.604   25.934   10.871 1.903339 15.90078 
1 1 1   -8   40   11 o   18.856   8.8450  -8.4247   9.6612  -8.4247   9.6612   0.0000   0.0000   18.856   8.8450  ?   ?  0.000000 8.844975 
1 1 1   -8   40   12 o   37.190   14.087   16.281   16.493   16.281   16.493   0.0000   0.0000   37.190   14.087  ?   ?  0.000000 14.08709 
1 1 1   -8   41    1 o  102.522   10.890  132.255   25.204   0.0000   0.0000  132.255   25.204  ?   ?   102.522   10.890 0.000000 10.89049 
1 1 1   -8   41    2 o   63.569   8.7352   49.740   12.393   81.077   18.479   24.123   16.708   80.460   10.251   42.757   14.401 37.70292 17.67729 
1 1 1   -8   41    3 o   40.595   11.062   21.386   10.573   43.114   14.656  -2.1913   15.267   57.671   11.489   27.256   12.130 30.41449 16.70772 
1 1 1   -8   41    4 o   16.432   7.8904 -11.4968   8.6277 -20.4436   11.671  -0.7179   12.811   17.637   8.6304   25.701   11.289 -8.064888 14.21025 
1 1 1   -8   41    5 o   38.259   11.011   18.998   10.176   23.986   15.045   14.792   13.816   42.331   13.639   35.411   12.994 6.920200 18.83806 
1 1 1   -8   41    6 o   25.763   11.203   0.5000   12.341   0.5000   12.341   0.0000   0.0000   25.763   11.203  ?   ?  0.000000 11.20275 
1 1 1   -8   41    7 o   35.320   10.721   16.049   9.4401   29.565   13.984   4.7324   12.796   46.728   12.717   28.351   11.830 18.37697 17.36859 
1 1 1   -8   41    8 o   56.126   8.8225   39.337   10.977   30.020   17.319   45.595   14.193   46.292   14.602   59.365   10.828 -13.07302 18.17887 
1 1 1   -8   41    9 o   59.821   14.584   50.444   19.816   50.444   19.816   0.0000   0.0000   59.821   14.584  ?   ?  0.000000 14.58410 
1 1 1   -8   41   10 o   51.189   13.971   36.585   16.848   36.585   16.848   0.0000   0.0000   51.189   13.971  ?   ?  0.000000 13.97052 
1 1 1   -8   42    1 o   51.981   14.344   37.957   17.651   0.0000   0.0000   37.957   17.651  ?   ?    51.981   14.344 0.000000 14.34441 
1 1 1   -8   42    3 o   31.691   11.088   12.132   9.9304  -9.2873   14.886   29.308   13.330   24.025   11.173   46.550   12.306 -22.52459 16.62188 
1 1 1   -8   42    4 o   44.670   10.330   25.994   10.367   29.607   15.841   23.287   13.712   46.052   13.869   41.436   12.982 4.615993 18.99698 
1 1 1   -8   42    5 o   26.575   10.153   7.0071   8.6137   19.796   13.174  -2.5423   11.384   38.612   12.784   23.225   10.396 15.38655 16.47734 
1 1 1   -8   42    6 o   24.120   9.9349   3.5296   8.8634  -2.0824   12.897   8.5525   12.201   24.876   11.105   30.068   11.913 -5.191561 16.28599 
1 1 1   -8   42    7 o   32.480   12.703   10.986   13.719   10.986   13.719   0.0000   0.0000   32.480   12.703  ?   ?  0.000000 12.70344 
1 1 1   -8   42    8 o   27.914   11.654   4.7050   12.430   4.7050   12.430   0.0000   0.0000   27.914   11.654  ?   ?  0.000000 11.65440 
1 1 1   -8   43    1 o   28.419   11.110   7.9075   10.490   30.380   17.293  -5.1778   13.196   45.899   14.606   23.760   10.856 22.13881 18.19851 
1 1 1   -8   43    2 o   25.595   11.061   1.5718   11.880   0.0000   0.0000   1.5718   11.880  ?   ?    25.595   11.061 0.000000 11.06109 
1 1 1   -8   43    3 f   20.958   9.4513  -3.0974   9.6056   0.0000   0.0000  -3.0974   9.6056  ?   ?    20.958   9.4513 0.000000 9.451316 
1 1 1   -8   43    4 o   32.720   10.671   13.670   9.1927   7.0354   13.253   19.821   12.762   29.671   12.177   38.413   12.576 -8.741343 17.50506 
1 1 1   -8   43    5 o   35.920   10.775   16.930   9.5753   6.5189   14.835   24.364   12.536   30.426   12.720   42.286   12.237 -11.85969 17.65014 
1 1 1   -8   44    1 o   18.478   8.5048  -4.8415   8.3003   13.871   11.975 -22.1479   11.516   33.408   12.122   16.855   8.3121 16.55225 14.69815 
1 1 1   -7  -49    1 o   25.054   11.612   3.6801   15.871   3.6801   15.871   0.0000   0.0000   25.054   11.612  ?   ?  0.000000 11.61219 
1 1 1   -7  -49    2 o   27.490   10.431   11.882   9.0533   7.4019   14.987   14.457   11.360   25.978   11.752   29.159   11.513 -3.180485 16.45129 
1 1 1   -7  -49    3 o   10.416   5.2872 -21.5175   6.5757 -34.0227   12.158 -16.3473   7.8178   14.271   7.2383   12.993   6.4816 1.278588 9.716149 
1 1 1   -7  -49    4 o   14.294   7.0480 -13.0730   8.2696 -11.7576   12.801 -14.0152   10.834   18.727   9.1367   16.607   8.1648 2.119577 12.25333 
1 1 1   -7  -49    5 o   20.558   9.5018  -0.4302   10.517   0.0000   0.0000  -0.4302   10.517  ?   ?    20.558   9.5018 0.000000 9.501795 
1 1 1   -7  -49    6 o   37.767   11.182   24.878   10.365   27.551   16.392   23.098   13.379   34.550   13.769   33.626   12.699 0.9242439 18.73053 
1 1 1   -7  -49    7 o   30.804   12.630   19.553   14.239   19.553   14.239   0.0000   0.0000   30.804   12.630  ?   ?  0.000000 12.62960 
1 1 1   -7  -48    1 o   38.350   10.712   23.339   9.7784   22.449   16.112   23.858   12.303   33.976   13.613   36.686   12.358 -2.709850 18.38614 
1 1 1   -7  -48    2 o   30.280   13.199   15.399   17.221   15.399   17.221   0.0000   0.0000   30.280   13.199  ?   ?  0.000000 13.19946 
1 1 1   -7  -48    3 o   30.342   10.833   14.885   9.5185   31.495   15.538   4.9066   12.043   39.494   13.865   24.315   10.800 15.17856 17.57548 
1 1 1   -7  -48    4 o   17.811   8.1839  -1.8767   7.6399   20.773   11.336 -20.7259   10.341   34.301   11.856   14.859   7.4190 19.44239 13.98555 
1 1 1   -7  -48    5 o   32.598   10.932   17.810   9.6278   8.8808   15.409   23.528   12.331   26.827   12.045   35.622   12.362 -8.794256 17.25997 
1 1 1   -7  -48    7 o   30.764   12.174   17.687   12.729   0.0000   0.0000   17.687   12.729  ?   ?    30.764   12.174 0.000000 12.17401 
1 1 1   -7  -48    8 o   21.371   9.3241   3.7637   8.6097   7.9094   12.481   0.0000   11.892   25.143   11.090   21.561   10.013 3.581734 14.94159 
1 1 1   -7  -48    9 f   31.910   13.001   21.688   14.972   0.0000   0.0000   21.688   14.972  ?   ?    31.910   13.001 0.000000 13.00111 
1 1 1   -7  -48   10 o   25.867   10.465   10.519   9.6199   5.3402   13.611   15.688   13.598   24.101   11.018   28.790   12.116 -4.688637 16.37624 
1 1 1   -7  -48   11 o   22.968   10.006   5.9849   9.8843   2.1496   12.960   11.317   15.282   22.545   10.464   26.594   11.963 -4.049246 15.89403 
1 1 1   -7  -48   12 o   25.015   11.161   8.6547   13.010   8.6547   13.010   0.0000   0.0000   25.015   11.161  ?   ?  0.000000 11.16133 
1 1 1   -7  -47    1 o   55.427   14.790   55.455   19.141   55.455   19.141   0.0000   0.0000   55.427   14.790  ?   ?  0.000000 14.79016 
1 1 1   -7  -47    2 o   22.787   9.4154   4.9170   7.9943   13.953   11.970  -2.3594   10.741   30.477   11.882   20.991   9.6664 9.485592 15.31705 
1 1 1   -7  -47    4 o   47.575   13.881   40.884   16.073   40.884   16.073   0.0000   0.0000   47.575   13.881  ?   ?  0.000000 13.88114 
1 1 1   -7  -47    5 o   0.0000   0.0000 -30.4809   7.9396 -30.4809   7.9396   0.0000   0.0000   0.0000   0.0000  ?   ?  0.000000 0.000000 
1 1 1   -7  -47    6 o   25.270   10.370   7.8481   9.6108   1.5200   12.891   15.768   14.421   23.633   10.772   30.844   12.685 -7.210281 16.64203 
1 1 1   -7  -47    7 o   25.902   11.774   5.0474   15.265   0.0000   0.0000   5.0474   15.265  ?   ?    25.902   11.774 0.000000 11.77378 
1 1 1   -7  -47    8 o   31.074   13.112   17.477   15.993   0.0000   0.0000   17.477   15.993  ?   ?    31.074   13.112 0.000000 13.11159 
1 1 1   -7  -47    9 o   19.924   9.0949  -0.4510   9.2317   10.862   11.662 -19.4360   15.108   27.134   11.306   18.966   9.3840 8.167175 14.69264 
1 1 1   -7  -47   10 o   30.273   11.307   15.738   10.544   27.081   13.607  -1.3125   16.682   37.105   12.979   23.779   11.294 13.32595 17.20498 
1 1 1   -7  -47   11 o   23.628   10.705   4.1947   12.496   4.1947   12.496   0.0000   0.0000   23.628   10.705  ?   ?  0.000000 10.70548 
1 1 1   -7  -47   12 o   20.209   9.0883   1.5477   8.8132  -3.6954   10.639   13.017   15.735   19.324   9.1310   27.709   12.324 -8.385691 15.33844 
1 1 1   -7  -47   13 o   28.252   12.120   14.885   14.064   14.885   14.064   0.0000   0.0000   28.252   12.120  ?   ?  0.000000 12.12001 
1 1 1   -7  -47   14 o   18.658   9.0114  -7.4941   11.645  -7.4941   11.645   0.0000   0.0000   18.658   9.0114  ?   ?  0.000000 9.011357 
1 1 1   -7  -47   15 o   14.291   7.1682 -21.0261   10.179 -21.0261   10.179   0.0000   0.0000   14.291   7.1682  ?   ?  0.000000 7.168225 
1 1 1   -7  -46    1 o   34.262   10.883   17.222   9.6048   20.181   13.686   14.352   13.483   35.748   12.961   31.850   12.552 3.898148 18.04317 
1 1 1   -7  -46    2 f   30.789   10.383   13.462   8.6847   21.289   13.077   7.2857   11.617   36.586   12.729   26.891   11.250 9.694614 16.98745 
1 1 1   -7  -46    3 o   53.487   9.7230   39.837   11.483   35.566   16.091   44.268   16.392   45.577   14.029   51.898   13.612 -6.320595 19.54723 
1 1 1   -7  -46    4 o   34.287   12.909   18.644   13.803   18.644   13.803   0.0000   0.0000   34.287   12.909  ?   ?  0.000000 12.90926 
1 1 1   -7  -46    5 o   41.319   13.628   29.381   14.977   29.381   14.977   0.0000   0.0000   41.319   13.628  ?   ?  0.000000 13.62825 
1 1 1   -7  -46    7 f   27.477   10.855   9.8932   10.105   3.4787   13.349   18.501   15.464   25.354   11.310   33.477   13.363 -8.123524 17.50626 
1 1 1   -7  -46    8 f   72.198   8.6529   71.138   14.036   75.090   19.290   66.689   20.463   68.288   12.792   60.958   14.795 7.330280 19.55832 
1 1 1   -7  -46    9 o   45.891   15.080   41.826   18.344   0.0000   0.0000   41.826   18.344  ?   ?    45.891   15.080 0.000000 15.08018 
1 1 1   -7  -46   10 o   26.985   10.823   9.9037   10.193   9.6506   13.214   10.276   16.019   27.621   11.796   28.615   12.595 -0.9942379 17.25624 
1 1 1   -7  -46   11 o   46.779   11.093   34.612   11.715   38.883   15.585   29.067   17.761   45.474   13.770   37.153   14.476 8.321186 19.97932 
1 1 1   -7  -46   12 o   19.655   9.0832  -1.9227   9.6060  -5.6688   12.291   3.9557   15.397   20.375   9.6824   25.274   11.615 -4.898460 15.12117 
1 1 1   -7  -46   13 o   32.674   11.698   18.942   11.106   19.728   14.458   17.809   17.348   31.947   12.863   30.552   13.284 1.394974 18.49070 
1 1 1   -7  -46   14 o   21.523   9.7432   1.8752   10.323  -6.7998   13.239   15.332   16.489   20.317   9.7606   29.080   12.789 -8.763153 16.08844 
1 1 1   -7  -46   15 o   16.519   7.9475  -7.3779   8.8510  -7.3779   8.8510   0.0000   0.0000   16.519   7.9475  ?   ?  0.000000 7.947510 
1 1 1   -7  -46   16 o   18.591   8.9900  -7.9655   11.676  -7.9655   11.676   0.0000   0.0000   18.591   8.9900  ?   ?  0.000000 8.990004 
1 1 1   -7  -45    1 o   41.196   10.863   24.293   10.403   13.989   13.154   41.503   16.999   32.194   12.482   50.803   14.100 -18.60921 18.83090 
1 1 1   -7  -45    2 o   39.692   13.382   24.900   14.426   24.900   14.426   0.0000   0.0000   39.692   13.382  ?   ?  0.000000 13.38177 
1 1 1   -7  -45    3 o   20.302   9.0693  -0.8216   8.6178   6.6268   11.100 -12.1239   13.673   26.592   11.051   20.870   9.9980 5.722752 14.90224 
1 1 1   -7  -45    4 o   39.846   11.353   23.479   10.872   12.289   14.623   37.309   16.257   31.212   12.798   47.673   13.975 -16.46170 18.94941 
1 1 1   -7  -45    6 o   42.184   13.766   29.778   15.297   29.778   15.297   0.0000   0.0000   42.184   13.766  ?   ?  0.000000 13.76560 
1 1 1   -7  -45    7 o   52.633   10.368   39.431   12.065   30.979   16.247   49.821   18.015   42.252   14.201   54.423   14.268 -12.17105 20.13065 
1 1 1   -7  -45    8 o   50.844   9.9144   36.439   11.141   37.075   14.282   35.451   17.805   48.193   12.737   44.081   14.867 4.111271 19.57684 
1 1 1   -7  -45    9 o   37.001   11.523   21.193   10.819   25.563   14.272   15.288   16.591   38.850   13.307   32.253   13.465 6.597210 18.93107 
1 1 1   -7  -45   10 o   54.001   15.126   53.198   19.467   0.0000   0.0000   53.198   19.467  ?   ?    54.001   15.126 0.000000 15.12593 
1 1 1   -7  -45   11 o   31.598   11.132   15.152   10.023   1.9971   14.137   28.448   14.212   25.141   11.389   40.519   13.271 -15.37764 17.48815 
1 1 1   -7  -45   12 o   33.502   11.798   18.081   11.256  -0.5033   14.981   42.170   17.056   24.491   11.327   47.807   14.390 -23.31655 18.31297 
1 1 1   -7  -45   13 o   39.150   11.738   25.144   11.365   25.356   14.951   24.855   17.492   36.976   13.526   35.723   14.228 1.253086 19.63085 
1 1 1   -7  -45   14 o   23.023   9.7220   5.0968   8.8037   6.6448   10.455   1.3254   16.320   24.815   10.542   25.203   11.714 -0.3880577 15.75871 
1 1 1   -7  -45   15 o   29.236   11.633   13.938   11.684 -20.0936   15.796   55.052   17.362   19.396   9.5963   54.323   13.889 -34.92670 16.88201 
1 1 1   -7  -45   16 o   32.712   13.262   21.814   15.489   21.814   15.489   0.0000   0.0000   32.712   13.262  ?   ?  0.000000 13.26195 
1 1 1   -7  -45   17 o   27.300   11.591   12.043   12.627   12.043   12.627   0.0000   0.0000   27.300   11.591  ?   ?  0.000000 11.59075 
1 1 1   -7  -44    2 o   22.606   9.4960   2.8981   8.3289   0.4561   10.252   7.6393   14.285   22.944   10.088   29.566   12.429 -6.622044 16.00750 
1 1 1   -7  -44    3 o   39.348   10.757   21.599   9.9794   14.719   12.741   32.522   16.052   33.202   12.423   45.762   13.999 -12.55984 18.71624 
1 1 1   -7  -44    4 o   48.355   14.446   37.158   17.238   0.0000   0.0000   37.158   17.238  ?   ?    48.355   14.446 0.000000 14.44563 
1 1 1   -7  -44    5 o   32.798   11.134   14.856   9.9874   21.329   13.053   5.7163   15.511   37.894   12.729   28.977   12.580 8.917646 17.89674 
1 1 1   -7  -44    6 o   23.370   9.9707   2.8993   9.4236   0.9353   12.202   5.8022   14.834   24.562   10.893   28.520   12.343 -3.958525 16.46195 
1 1 1   -7  -44    7 o   36.878   13.279   20.746   14.334   20.746   14.334   0.0000   0.0000   36.878   13.279  ?   ?  0.000000 13.27860 
1 1 1   -7  -44    8 o   41.433   11.449   25.275   11.236   24.720   14.874   26.013   17.148   39.321   13.581   39.604   14.486 -0.2829323 19.85615 
1 1 1   -7  -44    9 o   56.839   10.013   44.695   12.570   42.179   16.791   47.902   18.959   50.784   13.982   52.953   14.961 -2.168697 20.47710 
1 1 1   -7  -44   10 o   35.005   11.820   18.527   11.254   3.3832   14.827   39.113   17.287   26.774   11.933   47.691   14.515 -20.91733 18.79008 
1 1 1   -7  -44   11 o   42.486   14.982   32.982   18.156   0.0000   0.0000   32.982   18.156  ?   ?    42.486   14.982 0.000000 14.98200 
1 1 1   -7  -44   12 o   31.089   13.268   12.698   16.695   0.0000   0.0000   12.698   16.695  ?   ?    31.089   13.268 0.000000 13.26781 
1 1 1   -7  -44   13 o   34.996   11.416   18.995   10.521   21.302   14.956   16.734   14.804   35.442   13.417   32.671   13.063 2.771679 18.72585 
1 1 1   -7  -44   14 o   83.298   8.1373   92.491   15.341  108.404   22.335   78.281   21.107   84.021   11.931   68.140   13.981 15.88071 18.37992 
1 1 1   -7  -44   15 o   24.917   10.737   5.5001   11.132   2.5189   14.909   9.2555   16.733   25.507   11.611   28.810   12.768 -3.303045 17.25738 
1 1 1   -7  -44   16 o   24.306   10.243   6.0872   9.7397   14.734   11.986 -10.7184   16.710   30.481   11.888   22.327   10.786 8.154116 16.05190 
1 1 1   -7  -44   17 o   22.728   10.415   0.5124   12.260   0.5124   12.260   0.0000   0.0000   22.728   10.415  ?   ?  0.000000 10.41500 
1 1 1   -7  -44   18 o   33.871   13.805   24.294   16.888   24.294   16.888   0.0000   0.0000   33.871   13.805  ?   ?  0.000000 13.80508 
1 1 1   -7  -43    1 o   28.053   10.469   8.8205   9.0346  -2.1962   11.426   27.200   14.758   23.149   10.384   43.561   13.440 -20.41276 16.98455 
1 1 1   -7  -43    2 o   29.769   12.901   4.2548   16.251   0.0000   0.0000   4.2548   16.251  ?   ?    29.769   12.901 0.000000 12.90067 
1 1 1   -7  -43    3 o   20.812   9.9111 -12.6127   13.020   0.0000   0.0000 -12.6127   13.020  ?   ?    20.812   9.9111 0.000000 9.911098 
1 1 1   -7  -43    4 o   29.330   10.407   10.574   8.7716   12.073   10.838   7.7265   14.934   31.315   11.506   30.489   12.755 0.8265820 17.17786 
1 1 1   -7  -43    5 o   53.739   9.9073   38.081   11.756   38.352   15.824   37.747   17.561   51.266   13.339   49.836   14.501 1.429699 19.70285 
1 1 1   -7  -43    6 o   46.172   10.931   29.263   11.389   28.680   15.309   29.985   17.044   43.813   13.716   44.228   14.536 -0.4150429 19.98580 
1 1 1   -7  -43    7 o   18.443   8.6024  -6.1676   8.9272  -2.7555   11.258 -11.9465   14.652   22.418   10.159   22.271   10.580 0.1470032 14.66765 
1 1 1   -7  -43    8 f   18.348   8.8202 -12.5094   10.850 -12.5094   10.850   0.0000   0.0000   18.348   8.8202  ?   ?  0.000000 8.820193 
1 1 1   -7  -43    9 o   47.181   13.820   34.585   15.905   34.585   15.905   0.0000   0.0000   47.181   13.820  ?   ?  0.000000 13.82035 
1 1 1   -7  -43   10 o   45.844   11.086   29.843   11.521   36.775   15.222   20.544   17.629   48.994   13.240   36.974   14.418 12.01993 19.57523 
1 1 1   -7  -43   11 o   25.357   10.572   5.3038   10.208   14.744   13.312  -8.1730   15.905   32.743   12.594   23.883   11.248 8.860165 16.88565 
1 1 1   -7  -43   13 o   25.007   11.581  -2.9422   15.737   0.0000   0.0000  -2.9422   15.737  ?   ?    25.007   11.581 0.000000 11.58085 
1 1 1   -7  -43   14 o   29.968   11.641   12.288   11.457   29.298   15.752  -6.8186   16.694   41.245   13.983   24.231   11.446 17.01438 18.07039 
1 1 1   -7  -43   15 o   26.433   11.120   7.1149   11.449   8.8678   15.814   5.1844   16.596   29.066   12.660   27.859   12.505 1.206587 17.79444 
1 1 1   -7  -43   16 o   35.768   11.219   19.789   10.236   17.398   14.255   22.334   14.707   32.961   12.932   36.048   13.375 -3.087601 18.60463 
1 1 1   -7  -43   17 o   19.073   8.7431  -2.3435   8.6500   1.0030   15.049  -3.9946   10.571   25.146   11.529   20.183   9.3962 4.962811 14.87288 
1 1 1   -7  -43   18 o   33.290   13.694   19.740   16.809   19.740   16.809   0.0000   0.0000   33.290   13.694  ?   ?  0.000000 13.69371 
1 1 1   -7  -43   19 o   36.744   14.248   27.584   17.142   27.584   17.142   0.0000   0.0000   36.744   14.248  ?   ?  0.000000 14.24841 
1 1 1   -7  -43   20 o   32.820   13.500   21.654   16.338   21.654   16.338   0.0000   0.0000   32.820   13.500  ?   ?  0.000000 13.50045 
1 1 1   -7  -42    1 o   47.281   13.996   31.396   16.240   0.0000   0.0000   31.396   16.240  ?   ?    47.281   13.996 0.000000 13.99619 
1 1 1   -7  -42    2 o   21.740   9.3547   0.6365   8.4263  -7.2491   10.293   16.664   14.674   19.990   9.2946   36.535   13.394 -16.54518 16.30294 
1 1 1   -7  -42    3 o   26.948   11.878   0.0000   14.296   0.0000   0.0000   0.0000   14.296  ?   ?    26.948   11.878 0.000000 11.87779 
1 1 1   -7  -42    4 o   66.466   8.2585   54.803   12.313   53.925   16.204   56.002   18.941   63.779   11.506   63.509   13.430 0.2700233 17.68475 
1 1 1   -7  -42    5 o   23.764   9.9426   2.8821   9.0750  -3.9515   11.083   16.785   15.809   22.145   10.053   36.599   13.808 -14.45471 17.07944 
1 1 1   -7  -42    6 o   44.959   11.465   27.443   11.851   2.2157   15.861   59.325   17.831   28.837   12.617   66.088   12.219 -37.25146 17.56419 
1 1 1   -7  -42    7 f   24.261   10.246   2.8009   9.7806   11.184   12.414 -10.9231   15.883   31.517   12.151   24.017   11.290 7.499632 16.58614 
1 1 1   -7  -42    8 o   45.992   14.763   31.751   17.638   0.0000   0.0000   31.751   17.638  ?   ?    45.992   14.763 0.000000 14.76275 
1 1 1   -7  -42    9 o   18.231   8.8598 -16.8633   11.713 -16.8633   11.713   0.0000   0.0000   18.231   8.8598  ?   ?  0.000000 8.859813 
1 1 1   -7  -42   10 o   34.354   12.576   15.640   12.930   15.640   12.930   0.0000   0.0000   34.354   12.576  ?   ?  0.000000 12.57623 
1 1 1   -7  -42   11 o   44.929   11.879   28.757   12.420   38.534   17.015   17.607   18.171   50.129   14.177   36.306   14.487 13.82294 20.26959 
1 1 1   -7  -42   12 o   29.013   11.608   9.1031   11.698   2.3429   16.109   16.647   17.017   28.070   12.478   35.205   14.029 -7.135414 18.77564 
1 1 1   -7  -42   13 f   22.079   9.9746  -1.8876   10.755   15.607   14.599 -22.6541   15.905   33.813   13.139   20.464   10.027 13.34909 16.52745 
1 1 1   -7  -42   14 o   35.884   14.205   19.217   17.337   0.0000   0.0000   19.217   17.337  ?   ?    35.884   14.205 0.000000 14.20521 
1 1 1   -7  -42   15 o   25.892   10.729   6.2462   10.423   3.3730   13.194   11.015   16.998   26.038   11.446   31.287   13.371 -5.248646 17.60121 
1 1 1   -7  -42   16 o   41.653   10.810   25.400   10.411   35.018   17.123   19.760   13.112   44.767   14.561   35.519   12.711 9.248062 19.32864 
1 1 1   -7  -42   17 o   25.563   10.376   7.1188   9.4953   32.896   16.137  -6.5323   11.743   43.333   14.138   20.567   9.6799 22.76694 17.13457 
1 1 1   -7  -42   18 o   18.880   8.6535  -2.5937   8.4702  -2.4774   14.950  -2.6486   10.279   24.139   11.216   20.615   9.4796 3.524548 14.68576 
1 1 1   -7  -42   19 o   35.451   11.021   19.431   9.9020   17.514   16.170   20.582   12.525   32.775   13.451   35.256   12.443 -2.481236 18.32337 
1 1 1   -7  -42   20 o   18.121   8.8994 -17.1811   12.757 -17.1811   12.757   0.0000   0.0000   18.121   8.8994  ?   ?  0.000000 8.899388 
1 1 1   -7  -42   21 o   20.872   9.7336  -3.0622   11.420  -3.0622   11.420   0.0000   0.0000   20.872   9.7336  ?   ?  0.000000 9.733622 
1 1 1   -7  -41    1 o   66.753   7.7960   54.023   11.706   36.820   16.497   71.466   16.612   52.176   13.641   75.788   9.7900 -23.61213 16.79070 
1 1 1   -7  -41    2 o   70.579   8.3455   60.841   13.242   53.025   18.004   70.053   19.545   63.286   12.849   73.560   12.004 -10.27410 17.58361 
1 1 1   -7  -41    3 o   27.020   10.125   7.3987   8.4692   12.140   10.204  -3.0996   15.184   32.055   11.238   26.784   11.996 5.271734 16.43762 
1 1 1   -7  -41    4 o   56.710   14.333   44.503   18.639   0.0000   0.0000   44.503   18.639  ?   ?    56.710   14.333 0.000000 14.33270 
1 1 1   -7  -41    5 o   36.603   13.981   15.325   16.332   0.0000   0.0000   15.325   16.332  ?   ?    36.603   13.981 0.000000 13.98147 
1 1 1   -7  -41    6 o   40.292   11.059   21.330   10.523   18.124   13.247   26.815   17.325   37.510   12.821   44.081   14.662 -6.571518 19.47723 
1 1 1   -7  -41    7 f  101.802   7.3933  125.383   17.137  140.332   23.705  109.019   24.802  105.588   9.9090   90.952   12.203 14.63516 15.71931 
1 1 1   -7  -41    8 o   33.566   11.803   13.991   11.262   16.725   15.018   10.479   17.021   36.621   13.529   33.767   13.823 2.853634 19.34150 
1 1 1   -7  -41    9 f   19.944   9.2576  -6.7864   10.144  -0.4445   13.567 -14.8264   15.276   26.079   11.530   22.549   10.738 3.530106 15.75542 
1 1 1   -7  -41   10 o   44.453   11.968   27.119   12.465   28.277   17.292   25.867   17.985   44.166   14.647   42.508   14.918 1.657784 20.90624 
1 1 1   -7  -41   11 o   34.933   13.072   15.410   14.107   15.410   14.107   0.0000   0.0000   34.933   13.072  ?   ?  0.000000 13.07200 
1 1 1   -7  -41   12 o   38.635   12.285   20.798   12.237   30.663   16.765   9.5489   17.902   45.305   14.377   32.892   13.875 12.41288 19.98035 
1 1 1   -7  -41   13 o   27.743   11.378   6.6323   11.560   4.6213   15.908   8.8829   16.829   29.389   12.750   31.832   13.442 -2.442989 18.52650 
1 1 1   -7  -41   14 o   37.040   11.708   19.307   11.128   12.600   16.772   24.580   14.873   33.327   13.690   40.596   13.587 -7.269550 19.28781 
1 1 1   -7  -41   15 o   37.663   12.609   20.779   12.809   0.0000   0.0000   20.779   12.809  ?   ?    37.663   12.609 0.000000 12.60871 
1 1 1   -7  -41   16 o   26.734   10.430   7.9923   9.2301   14.277   15.644   4.6365   11.432   33.117   13.364   25.879   11.009 7.238644 17.31466 
1 1 1   -7  -41   17 o   17.660   8.1759  -4.3082   7.8341   15.861   15.249 -11.5407   9.1314   33.537   13.308   16.480   7.9643 17.05745 15.50879 
1 1 1   -7  -41   18 o   33.281   11.048   16.170   9.8376   18.446   15.820   14.736   12.562   34.592   13.608   32.065   12.259 2.527683 18.31539 
1 1 1   -7  -41   19 o   43.845   9.8564   27.245   9.6653   17.651   16.703   32.076   11.851   33.717   13.734   46.304   11.272 -12.58714 17.76744 
1 1 1   -7  -41   20 o   18.864   8.5120  -1.2406   7.8056   2.4765   11.463  -4.4542   10.658   23.890   10.578   20.238   9.4262 3.652428 14.16870 
1 1 1   -7  -41   21 o   34.663   13.801   21.017   16.455   21.017   16.455   0.0000   0.0000   34.663   13.801  ?   ?  0.000000 13.80128 
1 1 1   -7  -41   22 o   35.602   13.896   23.762   16.388   23.762   16.388   0.0000   0.0000   35.602   13.896  ?   ?  0.000000 13.89607 
1 1 1   -7  -40    1 f   92.149   10.110  104.242   21.007  104.242   21.007   0.0000   0.0000   92.149   10.110  ?   ?  0.000000 10.11016 
1 1 1   -7  -40    2 o  126.782   6.6216  189.636   19.178  202.015   27.902  178.551   26.404  128.958   9.5051  121.145   9.5856 7.813507 13.49931 
1 1 1   -7  -40    3 o   66.545   7.7042   53.260   11.536   30.517   16.510   74.957   16.126   47.967   14.089   78.392   9.1447 -30.42444 16.79653 
1 1 1   -7  -40    4 f  105.636   7.1388  132.676   17.186  134.912   23.360  130.038   25.374  104.876   9.8310  102.116   11.013 2.759483 14.76274 
1 1 1   -7  -40    5 o   25.975   11.834  -6.6169   15.529   0.0000   0.0000  -6.6169   15.529  ?   ?    25.975   11.834 0.000000 11.83355 
1 1 1   -7  -40    6 o  102.731   10.899  132.145   25.277   0.0000   0.0000  132.145   25.277  ?   ?   102.731   10.899 0.000000 10.89916 
1 1 1   -7  -40    7 f   56.965   9.8963   40.774   12.455   29.295   16.217   57.284   19.448   46.597   14.032   65.635   13.380 -19.03854 19.38862 
1 1 1   -7  -40    8 o   26.787   10.763   5.4083   10.101   5.5771   12.783   5.1276   16.484   29.025   11.940   31.428   13.289 -2.403294 17.86516 
1 1 1   -7  -40    9 o   69.864   9.4102   60.832   14.688   52.883   20.721   68.860   20.824   61.550   14.856   71.875   13.122 -10.32429 19.82145 
1 1 1   -7  -40   10 o   56.732   11.001   41.812   13.791   28.030   19.250   56.345   19.768   44.909   15.452   64.041   13.867 -19.13215 20.76227 
1 1 1   -7  -40   11 o   41.185   12.332   22.861   12.552   34.955   17.356   9.6022   18.173   49.616   14.410   34.031   14.141 15.58535 20.18926 
1 1 1   -7  -40   12 o   46.471   14.997   31.291   18.185   31.291   18.185   0.0000   0.0000   46.471   14.997  ?   ?  0.000000 14.99708 
1 1 1   -7  -40   13 o   41.250   12.406   23.453   12.681   13.549   17.340   34.841   18.593   35.155   14.110   48.455   15.108 -13.29909 20.67269 
1 1 1   -7  -40   14 o   56.869   9.3155   41.565   11.724   49.277   19.187   36.969   14.811   57.828   14.501   51.282   12.673 6.545929 19.25854 
1 1 1   -7  -40   15 o   27.652   10.298   8.7096   8.7342   11.985   13.140   6.1164   11.691   32.081   12.465   27.618   11.396 4.463558 16.88946 
1 1 1   -7  -40   16 o   52.425   12.475   39.301   14.774   0.0000   0.0000   39.301   14.774  ?   ?    52.425   12.475 0.000000 12.47484 
1 1 1   -7  -40   17 o   30.069   11.813   10.491   11.907   0.0000   0.0000   10.491   11.907  ?   ?    30.069   11.813 0.000000 11.81258 
1 1 1   -7  -40   18 o   21.197   9.3715  -0.1389   8.9638   11.887   15.007  -6.8097   11.177   31.714   12.980   20.454   9.5682 11.26040 16.12547 
1 1 1   -7  -40   19 o   60.186   8.3253   47.205   11.179   36.515   18.345   53.519   14.100   46.099   15.077   62.355   10.217 -16.25640 18.21265 
1 1 1   -7  -40   20 f   31.104   12.344   13.110   13.122   13.110   13.122   0.0000   0.0000   31.104   12.344  ?   ?  0.000000 12.34390 
1 1 1   -7  -40   21 o   44.875   10.422   29.151   10.515   9.8145   16.943   41.266   13.410   30.049   13.096   52.567   11.453 -22.51718 17.39745 
1 1 1   -7  -40   23 o   27.422   11.664   8.5246   12.828   8.5246   12.828   0.0000   0.0000   27.422   11.664  ?   ?  0.000000 11.66426 
1 1 1   -7  -39    1 o   58.734   8.0943   41.398   10.609   42.100   15.257   40.740   14.762   57.871   11.898   56.985   11.693 0.8867569 16.68184 
1 1 1   -7  -39    2 o   79.552   10.582   77.393   18.820   77.393   18.820   0.0000   0.0000   79.552   10.582  ?   ?  0.000000 10.58196 
1 1 1   -7  -39    3 o  100.767   6.7188  119.383   15.432  130.497   22.367  109.285   21.319  104.121   9.4741   94.990   9.9372 9.131248 13.72974 
1 1 1   -7  -39    4 o   18.624   8.3599  -3.0376   7.4182  -1.6001   10.158  -4.6804   10.859   22.942   10.066   22.238   10.037 0.7038403 14.21464 
1 1 1   -7  -39    5 o   51.653   9.4364   32.846   10.762   53.394   13.362  -5.1062   18.159   66.348   9.0180   29.165   13.087 37.18327 15.89283 
1 1 1   -7  -39    6 o   54.006   15.061   38.805   19.346   0.0000   0.0000   38.805   19.346  ?   ?    54.006   15.061 0.000000 15.06103 
1 1 1   -7  -39    7 o   68.516   13.887   61.336   21.065   0.0000   0.0000   61.336   21.065  ?   ?    68.516   13.887 0.000000 13.88727 
1 1 1   -7  -39    8 o   65.926   9.4928   53.439   13.934   33.453   18.738   78.157   20.839   49.954   15.093   78.556   11.948 -28.60199 19.24930 
1 1 1   -7  -39    9 o   42.230   12.207   23.088   12.483   5.0740   16.370   48.115   19.295   31.661   13.307   59.893   14.259 -28.23170 19.50358 
1 1 1   -7  -39   10 o   93.628   8.1139  105.799   17.244  108.974   24.378  102.621   24.394   92.592   11.749   89.484   12.210 3.108299 16.94470 
1 1 1   -7  -39   11 o   19.874   9.3803 -10.8458   11.169  -8.6397   15.048 -13.5514   16.665   24.675   11.391   24.600   11.563 0.7500076E-01 16.23163 
1 1 1   -7  -39   12 o   87.816   8.3309   94.021   16.571  120.954   23.159   65.767   23.720   98.078   10.461   68.454   15.480 29.62342 18.68306 
1 1 1   -7  -39   13 o   67.638   14.195   63.117   21.308   63.117   21.308   0.0000   0.0000   67.638   14.195  ?   ?  0.000000 14.19516 
1 1 1   -7  -39   15 o   44.119   10.216   25.541   10.129   41.938   15.319   12.806   13.502   55.424   12.371   33.339   12.718 22.08510 17.74217 
1 1 1   -7  -39   16 o   32.249   10.070   13.485   8.2575   10.940   13.445   15.026   10.463   31.869   12.543   33.935   11.396 -2.066229 16.94688 
1 1 1   -7  -39   17 o   34.559   12.443   15.659   12.587   0.0000   0.0000   15.659   12.587  ?   ?    34.559   12.443 0.000000 12.44331 
1 1 1   -7  -39   18 f   67.646   11.304   62.290   16.912   0.0000   0.0000   62.290   16.912  ?   ?    67.646   11.304 0.000000 11.30411 
1 1 1   -7  -39   19 o   68.443   12.437   66.859   18.795   66.859   18.795   0.0000   0.0000   68.443   12.437  ?   ?  0.000000 12.43664 
1 1 1   -7  -39   20 o   48.239   10.352   32.141   11.104   37.129   17.558   28.816   14.335   47.698   14.650   43.229   13.230 4.468407 19.73934 
1 1 1   -7  -39   21 o   30.028   11.842   11.340   12.007   0.0000   0.0000   11.340   12.007  ?   ?    30.028   11.842 0.000000 11.84214 
1 1 1   -7  -39   22 o   17.488   8.0858  -3.8947   7.6256  -4.8669   11.355  -3.0961   10.292   20.990   9.7605   20.723   9.5133 0.2661629 13.62975 
1 1 1   -7  -39   23 o   28.368   12.306   7.8748   14.818   7.8748   14.818   0.0000   0.0000   28.368   12.306  ?   ?  0.000000 12.30619 
1 1 1   -7  -39   24 o   23.627   10.584   1.4934   11.823   1.4934   11.823   0.0000   0.0000   23.627   10.584  ?   ?  0.000000 10.58375 
1 1 1   -7  -38    1 f   34.695   10.216   14.570   8.6709   16.495   12.237   12.629   12.288   37.484   12.317   34.433   12.307 3.050438 17.41170 
1 1 1   -7  -38    2 f  109.520   6.6689  140.142   16.664  136.660   24.146  143.309   23.027  106.912   9.9667  109.818   9.2321 -2.905769 13.58554 
1 1 1   -7  -38    3 o   89.400   10.101   96.071   20.340   96.071   20.340   0.0000   0.0000   89.400   10.101  ?   ?  0.000000 10.10117 
1 1 1   -7  -38    4 f   30.226   11.787   7.3899   11.783   7.3899   11.783   0.0000   0.0000   30.226   11.787  ?   ?  0.000000 11.78727 
1 1 1   -7  -38    5 o   86.640   6.9844   88.230   13.755   95.639   19.712   81.200   19.203   89.195   9.8015   81.838   10.475 7.357323 14.34584 
1 1 1   -7  -38    6 o   88.426   7.7677   92.516   15.586   88.806   20.808   97.259   23.525   85.366   10.880   88.928   11.833 -3.561646 16.07466 
1 1 1   -7  -38    7 o  112.351   10.439  152.700   26.579  152.700   26.579   0.0000   0.0000  112.351   10.439  ?   ?  0.000000 10.43900 
1 1 1   -7  -38    8 o   76.071   13.283   73.354   22.322   0.0000   0.0000   73.354   22.322  ?   ?    76.071   13.283 0.000000 13.28340 
1 1 1   -7  -38    9 o  142.581   7.2780  239.788   23.710  214.796   33.153  265.955   33.923  132.542   11.010  148.330   10.035 -15.78786 14.89760 
1 1 1   -7  -38   10 o   67.125   9.5877   55.118   14.335   44.619   19.118   68.602   21.665   58.154   14.413   73.021   13.438 -14.86650 19.70574 
1 1 1   -7  -38   11 o  108.049   7.5487  138.912   18.580  138.756   25.309  139.093   27.364  106.186   10.536  105.653   11.482 0.5330811 15.58362 
1 1 1   -7  -38   12 o   79.361   7.5998   75.479   13.658   83.602   22.680   70.858   17.107   80.644   12.686   75.632   10.121 5.012749 16.22873 
1 1 1   -7  -38   13 o   39.023   11.184   19.551   10.520   1.7258   17.907   28.945   13.000   31.103   13.510   47.044   12.014 -15.94135 18.07889 
1 1 1   -7  -38   14 o  128.095   10.780  205.903   31.361  205.903   31.361   0.0000   0.0000  128.095   10.780  ?   ?  0.000000 10.77951 
1 1 1   -7  -38   15 o   47.095   14.865   30.881   17.945   30.881   17.945   0.0000   0.0000   47.095   14.865  ?   ?  0.000000 14.86541 
1 1 1   -7  -38   16 o   31.070   10.668   11.738   9.1738  -2.6761   13.554   23.923   12.462   25.279   11.327   42.168   12.200 -16.88847 16.64760 
1 1 1   -7  -38   17 o   62.794   8.1951   48.919   11.516   45.116   16.914   52.206   15.723   57.000   13.203   62.869   11.326 -5.869358 17.39564 
1 1 1   -7  -38   19 o  100.533   9.5370  129.593   21.717   0.0000   0.0000  129.593   21.717  ?   ?   100.533   9.5370 0.000000 9.536966 
1 1 1   -7  -38   20 o   24.983   10.816   2.1137   11.402   0.0000   0.0000   2.1137   11.402  ?   ?    24.983   10.816 0.000000 10.81645 
1 1 1   -7  -38   21 o   17.687   8.3087  -6.8077   8.5804   2.8326   14.133 -12.4359   10.798   27.060   11.873   18.294   8.7955 8.766628 14.77572 
1 1 1   -7  -38   22 o   27.663   10.592   9.0887   9.3888   7.6407   15.087   10.004   11.994   29.481   12.598   29.415   11.759 0.6613159E-01 17.23336 
1 1 1   -7  -38   23 o   22.424   9.6301   2.4580   8.8964   9.6628   14.635  -1.7645   11.204   29.851   12.566   22.262   10.107 7.589384 16.12623 
1 1 1   -7  -38   24 o   45.658   15.052   37.642   18.270   37.642   18.270   0.0000   0.0000   45.658   15.052  ?   ?  0.000000 15.05169 
1 1 1   -7  -38   25 o   30.082   12.185   12.368   13.062   12.368   13.062   0.0000   0.0000   30.082   12.185  ?   ?  0.000000 12.18510 
1 1 1   -7  -37    1 o  199.969   7.2209  465.481   33.048  431.485   47.905  496.350   45.649  190.591   11.011  205.233   9.7302 -14.64243 14.69439 
1 1 1   -7  -37    2 o   59.654   8.8953   42.541   11.793   53.451   16.665   31.595   16.692   66.256   11.382   50.334   13.972 15.92123 18.02134 
1 1 1   -7  -37    3 o   81.437   7.1284   77.698   13.174   86.253   18.993   69.766   18.288   85.014   9.9327   76.068   10.790 8.945908 14.66565 
1 1 1   -7  -37    4 o   73.091   10.939   64.663   17.767   64.663   17.767   0.0000   0.0000   73.091   10.939  ?   ?  0.000000 10.93930 
1 1 1   -7  -37    5 o   96.109   9.5840  109.895   20.835  109.895   20.835   0.0000   0.0000   96.109   9.5840  ?   ?  0.000000 9.584046 
1 1 1   -7  -37    6 o   20.804   9.2279  -2.6850   8.7610  -1.9384   12.878  -3.3282   11.953   25.982   11.368   24.329   10.786 1.653099 15.67084 
1 1 1   -7  -37    7 o   54.270   13.827   37.288   17.249   0.0000   0.0000   37.288   17.249  ?   ?    54.270   13.827 0.000000 13.82706 
1 1 1   -7  -37    8 f  129.512   7.2203  196.466   21.352  212.529   29.621  179.092   30.806  133.571   9.7407  121.840   11.153 11.73062 14.80779 
1 1 1   -7  -37    9 f   56.052   15.749   40.731   21.069   0.0000   0.0000   40.731   21.069  ?   ?    56.052   15.749 0.000000 15.74853 
1 1 1   -7  -37   10 o   48.358   11.639   29.367   12.746   41.097   16.596   12.500   19.902   56.886   13.010   38.422   15.217 18.46456 20.02019 
1 1 1   -7  -37   11 o  140.016   6.7887  229.913   21.725  238.410   32.415  222.983   29.273  140.676   10.119  136.474   9.4144 4.202484 13.82122 
1 1 1   -7  -37   12 o  132.894   7.0364  207.943   21.360  206.661   32.274  208.943   28.494  130.099   10.922  131.799   9.4941 -1.700455 14.47164 
1 1 1   -7  -37   13 o  152.120   6.8895  272.628   23.963  293.426   34.846  253.966   33.007  155.694   9.8128  144.650   10.016 11.04382 14.02162 
1 1 1   -7  -37   14 o   84.894   7.6571   86.161   14.742   90.858   22.634   82.700   19.427   84.803   11.976   81.644   10.632 3.159256 16.01446 
1 1 1   -7  -37   15 o  110.686   11.085  153.212   27.750  153.212   27.750   0.0000   0.0000  110.686   11.085  ?   ?  0.000000 11.08519 
1 1 1   -7  -37   16 f  126.093   10.780  199.113   30.862  199.113   30.862   0.0000   0.0000  126.093   10.780  ?   ?  0.000000 10.77986 
1 1 1   -7  -37   17 o   73.012   7.7755   64.740   12.814   79.520   20.762   55.644   16.287   78.244   11.954   65.713   11.213 12.53139 16.38996 
1 1 1   -7  -37   18 o   83.418   7.3408   84.252   13.895   85.372   22.085   83.518   17.876   80.268   12.401   81.435   9.7703 -1.167259 15.78784 
1 1 1   -7  -37   19 o   42.155   13.058   24.570   13.915   0.0000   0.0000   24.570   13.915  ?   ?    42.155   13.058 0.000000 13.05848 
1 1 1   -7  -37   20 o   45.968   13.005   29.920   14.316   0.0000   0.0000   29.920   14.316  ?   ?    45.968   13.005 0.000000 13.00480 
1 1 1   -7  -37   21 o   16.143   7.7457 -10.2576   8.2794  -3.2412   14.145 -13.9144   10.211   24.997   11.351   17.376   8.4035 7.621212 14.12325 
1 1 1   -7  -37   22 o   21.189   9.3713  -0.6019   8.9708   16.871   14.826 -10.6945   11.268   35.345   13.363   19.441   9.2475 15.90445 16.25091 
1 1 1   -7  -37   23 o   30.439   10.089   12.362   8.2044   11.383   12.945   13.019   10.607   30.888   12.260   31.371   11.405 -0.4826908 16.74441 
1 1 1   -7  -37   24 o   34.522   10.646   16.887   9.2606   29.286   16.326   11.005   11.245   42.303   14.236   29.676   11.531 12.62732 18.31996 
1 1 1   -7  -37   25 o   29.713   12.703   9.2345   15.353   9.2345   15.353   0.0000   0.0000   29.713   12.703  ?   ?  0.000000 12.70307 
1 1 1   -7  -37   26 o   21.966   10.123  -2.9524   11.810  -2.9524   11.810   0.0000   0.0000   21.966   10.123  ?   ?  0.000000 10.12279 
1 1 1   -7  -37   27 o   29.069   11.958   10.965   12.819   10.965   12.819   0.0000   0.0000   29.069   11.958  ?   ?  0.000000 11.95800 
1 1 1   -7  -36    1 o  108.210   6.6678  136.090   16.460  132.374   23.763  139.517   22.822  105.842   9.9088  108.895   9.2290 -3.052223 13.54100 
1 1 1   -7  -36    2 o  175.505   6.9382  357.593   27.860  338.578   40.298  375.003   38.559  169.419   10.426  178.779   9.4418 -9.359085 14.06615 
1 1 1   -7  -36    3 o   81.507   7.3224   77.724   13.536   84.523   19.883   71.850   18.480   84.156   10.536   77.449   10.694 6.707298 15.01234 
1 1 1   -7  -36    4 o   99.238   6.8519  114.711   15.492   99.994   22.160  128.782   21.667   91.528   10.767  104.554   9.1315 -13.02577 14.11765 
1 1 1   -7  -36    5 o  108.762   9.9520  140.059   24.539  140.059   24.539   0.0000   0.0000  108.762   9.9520  ?   ?  0.000000 9.952044 
1 1 1   -7  -36    6 o   62.742   13.018   48.681   18.109   48.681   18.109   0.0000   0.0000   62.742   13.018  ?   ?  0.000000 13.01762 
1 1 1   -7  -36    7 o   66.418   8.4463   52.325   12.570   41.667   18.724   61.068   16.959   57.621   14.254   71.162   10.729 -13.54019 17.84101 
1 1 1   -7  -36    8 o  110.326   6.9958  142.034   17.603  149.828   25.751  135.198   24.117  112.267   10.114  106.654   9.9796 5.612885 14.20855 
1 1 1   -7  -36    9 o   89.519   7.0242   93.806   14.300   93.313   20.494   94.274   19.962   88.238   10.326   88.824   9.9755 -0.5854568 14.35779 
1 1 1   -7  -36   10 o   91.724   9.3024  100.131   19.290   0.0000   0.0000  100.131   19.290  ?   ?    91.724   9.3024 0.000000 9.302362 
1 1 1   -7  -36   11 o   97.892   9.8747  114.673   21.857   0.0000   0.0000  114.673   21.857  ?   ?    97.892   9.8747 0.000000 9.874688 
1 1 1   -7  -36   12 o   87.665   7.0784   90.343   14.104   91.981   19.993   88.721   19.901   87.331   10.177   85.684   10.340 1.647255 14.50820 
1 1 1   -7  -36   13 o  108.836   7.1409  139.271   17.718  144.620   26.762  135.097   23.641  109.178   10.836  106.004   9.8409 3.173531 14.63738 
1 1 1   -7  -36   14 o   96.380   7.1138  109.557   15.607   95.097   22.790  122.327   21.417   87.729   11.617  100.863   9.3697 -13.13377 14.92478 
1 1 1   -7  -36   15 o  125.085   7.0059  184.499   20.009  168.879   29.843  197.255   26.969  117.110   11.254  128.043   9.2502 -10.93285 14.56802 
1 1 1   -7  -36   16 o  132.447   6.9329  207.307   20.977  248.724   31.762  175.266   27.937  143.066   9.7426  119.606   10.289 23.46028 14.16951 
1 1 1   -7  -36   17 o  145.681   10.713  263.010   35.528  263.010   35.528   0.0000   0.0000  145.681   10.713  ?   ?  0.000000 10.71327 
1 1 1   -7  -36   18 o   76.724   10.854   74.434   18.558   0.0000   0.0000   74.434   18.558  ?   ?    76.724   10.854 0.000000 10.85416 
1 1 1   -7  -36   19 o   34.595   10.872   15.202   9.6088   21.719   13.935   9.2937   13.268   40.542   13.132   31.480   12.438 9.062067 18.08704 
1 1 1   -7  -36   20 o   41.305   10.951   22.523   10.537  -4.0374   17.091   38.807   13.382   27.663   12.528   54.378   11.111 -26.71441 16.74552 
1 1 1   -7  -36   21 o   42.350   12.950   24.876   13.740   0.0000   0.0000   24.876   13.740  ?   ?    42.350   12.950 0.000000 12.95042 
1 1 1   -7  -36   22 o   36.087   10.082   17.268   8.6603   10.117   13.832   21.879   11.107   31.446   12.609   39.980   11.502 -8.533855 17.06698 
1 1 1   -7  -36   23 o   56.078   9.3897   40.897   11.645   43.769   18.058   38.853   15.236   53.898   14.358   51.999   12.855 1.898628 19.27163 
1 1 1   -7  -36   24 o   52.058   9.7909   36.181   11.256   21.218   17.693   46.353   14.588   38.013   14.545   57.670   11.439 -19.65741 18.50364 
1 1 1   -7  -36   25 o   24.937   9.9132   6.2097   8.4766 -10.0279   12.256   21.097   11.736   20.396   9.6856   37.880   12.030 -17.48316 15.44418 
1 1 1   -7  -36   26 o   17.942   8.1568  -2.4355   7.3301  -4.3531   14.553  -1.7836   8.4850   23.918   11.098   19.626   8.8638 4.291718 14.20287 
1 1 1   -7  -36   27 o   36.779   13.936   22.541   16.144   22.541   16.144   0.0000   0.0000   36.779   13.936  ?   ?  0.000000 13.93585 
1 1 1   -7  -36   28 f   33.870   13.558   18.372   15.966   18.372   15.966   0.0000   0.0000   33.870   13.558  ?   ?  0.000000 13.55815 
1 1 1   -7  -35    1 o  120.277   6.6863  167.766   18.364  156.150   26.949  177.835   25.091  115.094   10.323  123.293   8.9379 -8.198769 13.65486 
1 1 1   -7  -35    2 o  106.009   6.6709  130.454   16.129  136.538   23.265  124.823   22.381  107.779   9.5139  102.995   9.5893 4.783409 13.50805 
1 1 1   -7  -35    3 o  129.742   6.6620  195.191   19.748  168.788   28.483  219.633   27.405  119.582   10.496  137.086   8.7663 -17.50390 13.67566 
1 1 1   -7  -35    4 o   44.011   10.296   23.578   10.203   0.3574   14.194   48.401   14.676   28.648   12.230   63.482   10.447 -34.83463 16.08488 
1 1 1   -7  -35    5 o  103.489   9.6817  126.282   22.703   0.0000   0.0000  126.282   22.703  ?   ?   103.489   9.6817 0.000000 9.681730 
1 1 1   -7  -35    6 o   32.389   12.982   6.6115   14.657   6.6115   14.657   0.0000   0.0000   32.389   12.982  ?   ?  0.000000 12.98182 
1 1 1   -7  -35    7 o  131.712   10.111  204.753   30.297  204.753   30.297   0.0000   0.0000  131.712   10.111  ?   ?  0.000000 10.11146 
1 1 1   -7  -35    8 o   41.247   9.4964   20.703   8.7935   23.391   15.963   19.531   10.536   44.256   14.027   40.056   11.094 4.199696 17.88387 
1 1 1   -7  -35    9 o   97.075   6.7917  109.808   15.019  143.365   23.708   87.315   19.411  110.195   9.4770   85.626   10.082 24.56928 13.83661 
1 1 1   -7  -35   10 o   70.426   8.1648   58.595   12.938   51.518   19.486   64.174   17.302   64.363   13.631   73.029   10.648 -8.666397 17.29701 
1 1 1   -7  -35   11 o  143.064   9.5218  241.652   31.050   0.0000   0.0000  241.652   31.050  ?   ?   143.064   9.5218 0.000000 9.521754 
1 1 1   -7  -35   12 o   30.812   11.527   8.8805   10.968   0.0000   0.0000   8.8805   10.968  ?   ?    30.812   11.527 0.000000 11.52701 
1 1 1   -7  -35   13 o  138.079   6.7312  222.414   21.243  241.587   30.388  204.093   29.706  142.795   9.3343  130.895   9.9749 11.89996 13.66123 
1 1 1   -7  -35   14 o  113.117   7.1401  149.995   18.421  161.083   27.857  141.379   24.556  115.726   10.619  108.670   9.9680 7.056412 14.56423 
1 1 1   -7  -35   15 o   89.195   7.4151   93.850   15.025  119.359   24.098   77.627   19.218   99.206   10.769   79.793   10.782 19.41310 15.23846 
1 1 1   -7  -35   16 o  137.835   6.8651  223.024   21.624  206.201   31.232  238.514   29.969  130.461   10.532  141.178   9.3120 -10.71768 14.05858 
1 1 1   -7  -35   17 o  114.367   9.7356  158.314   25.282   0.0000   0.0000  158.314   25.282  ?   ?   114.367   9.7356 0.000000 9.735638 
1 1 1   -7  -35   18 o   35.838   14.085   12.011   16.936   12.011   16.936   0.0000   0.0000   35.838   14.085  ?   ?  0.000000 14.08542 
1 1 1   -7  -35   19 o   61.845   9.2328   47.204   12.689   52.128   19.672   43.696   16.606   62.367   14.092   57.635   12.892 4.731380 19.09967 
1 1 1   -7  -35   20 o   74.107   8.2530   66.908   13.783  101.626   21.212   41.539   18.133   89.998   10.477   55.050   14.256 34.94773 17.69222 
1 1 1   -7  -35   21 o   43.613   9.6672   24.341   9.4114   25.843   14.863   23.335   12.160   43.598   13.494   41.876   12.031 1.722027 18.07872 
1 1 1   -7  -35   22 o   31.080   11.377   11.219   10.580   0.0000   0.0000   11.219   10.580  ?   ?    31.080   11.377 0.000000 11.37653 
1 1 1   -7  -35   23 o   78.070   7.8506   75.209   13.860   76.339   21.099   74.351   18.382   74.592   12.799   75.198   10.988 -0.6060410 16.86885 
1 1 1   -7  -35   24 o   65.009   8.2102   53.081   11.963   46.308   17.321   59.260   16.543   56.597   13.533   66.346   11.280 -9.748402 17.61789 
1 1 1   -7  -35   25 f   20.571   8.8980   0.7044   7.7016   1.4074   14.586   0.4327   9.0687   26.962   11.936   21.869   9.5548 5.093098 15.28914 
1 1 1   -7  -35   26 o   68.487   8.4239   60.388   12.948   82.247   19.901   44.345   17.049   76.432   11.732   53.668   13.786 22.76469 18.10229 
1 1 1   -7  -35   27 o   33.069   10.583   15.430   9.0690   20.718   15.986   12.921   11.013   36.564   13.865   30.941   11.556 5.623301 18.04871 
1 1 1   -7  -35   28 o   23.661   10.604   0.4893   11.881   0.4893   11.881   0.0000   0.0000   23.661   10.604  ?   ?  0.000000 10.60353 
1 1 1   -7  -35   29 o   26.501   11.421   5.9420   12.597   5.9420   12.597   0.0000   0.0000   26.501   11.421  ?   ?  0.000000 11.42102 
1 1 1   -7  -34    1 o  131.143   9.3867  201.025   28.033   0.0000   0.0000  201.025   28.033  ?   ?   131.143   9.3867 0.000000 9.386729 
1 1 1   -7  -34    2 o  227.639   7.6579  600.588   39.906  559.387   57.141  639.814   55.755  218.190   11.464  233.875   10.425 -15.68463 15.49558 
1 1 1   -7  -34    3 o   75.095   7.6366   65.949   12.964   62.629   17.728   69.766   19.007   72.381   11.032   76.436   11.177 -4.054070 15.70479 
1 1 1   -7  -34    4 o  106.700   6.8178  132.110   16.589  104.883   24.107  156.601   22.864   93.917   11.432  115.792   8.6764 -21.87485 14.35187 
1 1 1   -7  -34    5 o  130.935   7.0059  198.856   20.952  194.503   30.063  202.967   29.217  128.618   10.282  131.565   9.7566 -2.946732 14.17402 
1 1 1   -7  -34    6 o  263.594   8.1858  807.466   49.405  796.021   70.759  818.353   69.011  259.741   11.915  263.655   11.445 -3.914886 16.52155 
1 1 1   -7  -34    7 o  142.149   9.7776  237.083   31.668  237.083   31.668   0.0000   0.0000  142.149   9.7776  ?   ?  0.000000 9.777578 
1 1 1   -7  -34    8 o   75.919   11.876   69.480   19.992   69.480   19.992   0.0000   0.0000   75.919   11.876  ?   ?  0.000000 11.87602 
1 1 1   -7  -34    9 o  115.343   6.5643  154.423   17.286  184.881   26.695  132.431   22.683  125.473   9.3478  106.062   9.4273 19.41105 13.27610 
1 1 1   -7  -34   10 o   28.508   9.7498   8.7962   7.6606   13.604   11.887   5.3812   10.018   35.269   12.142   27.548   10.832 7.720533 16.27145 
1 1 1   -7  -34   11 o   69.299   7.7305   56.516   12.072   60.140   16.882   52.725   17.269   70.699   10.755   65.770   11.892 4.929420 16.03364 
1 1 1   -7  -34   12 o   73.871   11.136   65.848   18.273   0.0000   0.0000   65.848   18.273  ?   ?    73.871   11.136 0.000000 11.13602 
1 1 1   -7  -34   13 o   80.671   9.8503   77.618   17.839   0.0000   0.0000   77.618   17.839  ?   ?    80.671   9.8503 0.000000 9.850250 
1 1 1   -7  -34   14 o  127.912   6.7619  190.624   19.758  171.839   28.078  209.048   27.807  120.143   10.294  133.084   9.1705 -12.94020 13.78602 
1 1 1   -7  -34   15 o   61.984   8.3279   45.799   11.534   54.134   16.100   37.010   16.533   66.648   10.915   54.204   13.385 12.44320 17.27160 
1 1 1   -7  -34   16 o   93.279   10.245  104.656   21.547   0.0000   0.0000  104.656   21.547  ?   ?    93.279   10.245 0.000000 10.24505 
1 1 1   -7  -34   17 f   61.486   9.3699   45.802   12.790   48.523   19.942   43.901   16.671   61.384   14.419   58.964   12.708 2.420639 19.21949 
1 1 1   -7  -34   18 o   68.972   8.7007   57.251   13.452   66.390   20.866   50.752   17.596   72.394   13.053   63.314   12.567 9.080498 18.11933 
1 1 1   -7  -34   19 o   39.813   13.663   19.158   15.047   19.158   15.047   0.0000   0.0000   39.813   13.663  ?   ?  0.000000 13.66306 
1 1 1   -7  -34   20 o   99.419   7.3960  117.732   16.736  130.699   25.184  107.477   22.397  102.623   10.870   93.096   10.688 9.526817 15.24408 
1 1 1   -7  -34   21 o   85.868   7.4372   88.421   14.496  118.443   22.801   68.055   18.780   97.570   10.352   72.979   11.614 24.59137 15.55754 
1 1 1   -7  -34   22 o   32.821   11.172   13.114   10.057   4.8717   16.092   18.398   12.883   30.956   13.111   37.902   12.645 -6.945595 18.21512 
1 1 1   -7  -34   23 o   33.121   12.457   12.451   12.845   0.0000   0.0000   12.451   12.845  ?   ?    33.121   12.457 0.000000 12.45686 
1 1 1   -7  -34   24 o   43.775   11.926   26.119   12.291   0.0000   0.0000   26.119   12.291  ?   ?    43.775   11.926 0.000000 11.92612 
1 1 1   -7  -34   25 o   31.129   11.059   12.044   9.9086   14.291   16.005   10.648   12.617   34.758   13.683   31.178   12.186 3.579748 18.32292 
1 1 1   -7  -34   26 o   19.190   8.5231  -1.2163   7.4986   15.421   12.584 -10.3760   9.3373   34.112   12.420   17.398   8.3152 16.71413 14.94623 
1 1 1   -7  -34   27 o   43.056   10.267   25.445   9.9907   30.797   14.513   20.625   13.774   45.141   13.196   37.481   13.062 7.660416 18.56736 
1 1 1   -7  -34   28 o   31.005   11.447   12.917   10.749   0.0000   0.0000   12.917   10.749  ?   ?    31.005   11.447 0.000000 11.44691 
1 1 1   -7  -34   29 o   36.536   13.019   20.954   13.741   20.954   13.741   0.0000   0.0000   36.536   13.019  ?   ?  0.000000 13.01910 
1 1 1   -7  -34   30 o   26.199   11.298   5.4371   12.343   5.4371   12.343   0.0000   0.0000   26.199   11.298  ?   ?  0.000000 11.29806 
1 1 1   -7  -33    1 o   90.851   6.8682   95.808   14.198  104.980   19.826   86.150   20.343   94.663   9.2540   85.353   10.626 9.309212 14.09097 
1 1 1   -7  -33    2 o  163.513   9.6101  311.808   35.864   0.0000   0.0000  311.808   35.864  ?   ?   163.513   9.6101 0.000000 9.610102 
1 1 1   -7  -33    3 o  195.644   7.1989  442.868   32.232  389.800   46.066  493.770   45.116  182.357   11.072  205.867   9.5860 -23.51006 14.64481 
1 1 1   -7  -33    4 o  174.309   7.0216  351.566   28.001  301.689   39.976  399.606   39.232  160.355   10.940  185.225   9.2689 -24.86902 14.33869 
1 1 1   -7  -33    5 o   91.246   7.4373   96.918   15.422   87.025   21.891  106.666   21.730   85.508   11.456   95.163   10.116 -9.654427 15.28261 
1 1 1   -7  -33    6 o  125.959   8.8431  185.128   25.373   0.0000   0.0000  185.128   25.373  ?   ?   125.959   8.8431 0.000000 8.843094 
1 1 1   -7  -33    7 o   69.332   7.3402   56.217   11.489   55.061   18.516   56.942   14.651   67.414   12.440   69.334   9.4645 -1.920387 15.63070 
1 1 1   -7  -33    8 o   80.067   7.0982   74.714   12.894   88.464   20.476   65.679   16.598   86.385   10.559   74.404   9.9826 11.98029 14.53085 
1 1 1   -7  -33    9 o  129.130   9.6198  195.493   28.272  195.493   28.272   0.0000   0.0000  129.130   9.6198  ?   ?  0.000000 9.619813 
1 1 1   -7  -33   10 o   38.305   9.6058   17.787   8.4188   10.690   13.135   22.735   10.968   33.919   12.629   43.200   11.036 -9.280685 16.77194 
1 1 1   -7  -33   11 o   67.318   6.9742   53.017   10.607   51.592   16.484   54.025   13.857   65.324   11.424   67.469   9.1983 -2.145416 14.66654 
1 1 1   -7  -33   13 o   95.026   6.9208  105.228   14.973  124.170   21.156   86.218   21.194  102.693   9.0801   84.805   11.173 17.88777 14.39764 
1 1 1   -7  -33   14 o  108.588   9.2033  138.999   22.695   0.0000   0.0000  138.999   22.695  ?   ?   108.588   9.2033 0.000000 9.203326 
1 1 1   -7  -33   15 o  139.579   9.3025  229.501   29.596   0.0000   0.0000  229.501   29.596  ?   ?   139.579   9.3025 0.000000 9.302521 
1 1 1   -7  -33   16 f   68.590   7.5960   55.488   11.744   67.296   17.117   44.988   16.142   74.827   10.247   60.378   12.084 14.44938 15.84437 
1 1 1   -7  -33   17 o   25.229   10.309   3.1363   9.4481   16.648   17.304  -2.6025   11.277   39.766   14.550   23.910   10.544 15.85605 17.96912 
1 1 1   -7  -33   18 o   91.014   7.6289   97.654   15.771   98.372   23.966   97.105   20.945   89.604   11.966   89.725   10.374 -0.1207275 15.83675 
1 1 1   -7  -33   19 o  183.157   7.2606  393.785   30.425  439.327   44.320  353.193   41.842  191.369   10.139  171.083   10.723 20.28554 14.75688 
1 1 1   -7  -33   20 o   56.344   13.436   41.023   17.110   41.023   17.110   0.0000   0.0000   56.344   13.436  ?   ?  0.000000 13.43620 
1 1 1   -7  -33   21 o   56.339   14.845   42.442   19.438   42.442   19.438   0.0000   0.0000   56.339   14.845  ?   ?  0.000000 14.84499 
1 1 1   -7  -33   22 o   81.838   7.5149   80.258   13.941   77.359   20.258   82.866   19.215   78.040   11.682   81.533   10.526 -3.493179 15.72485 
1 1 1   -7  -33   23 o  102.993   7.2838  127.052   17.087  132.622   25.537  122.538   22.991  102.478   11.045   99.085   10.270 3.392998 15.08185 
1 1 1   -7  -33   25 o   29.038   11.090   8.8415   10.273   0.0000   0.0000   8.8415   10.273  ?   ?    29.038   11.090 0.000000 11.08964 
1 1 1   -7  -33   26 o   35.160   10.654   16.396   9.3280  -0.9187   13.635   31.629   12.789   25.728   11.456   48.075   11.713 -22.34694 16.38455 
1 1 1   -7  -33   27 o   26.740   9.9345   8.0909   8.1190  -6.9888   15.065   14.263   9.6384   24.339   11.292   32.834   10.936 -8.495216 15.72005 
1 1 1   -7  -33   28 o   42.840   10.622   25.373   10.380   11.344   16.444   34.666   13.384   32.383   13.453   49.187   11.982 -16.80464 18.01516 
1 1 1   -7  -33   29 o   40.964   10.934   23.938   10.459   30.692   16.727   19.602   13.403   43.379   14.406   36.286   12.865 7.092598 19.31453 
1 1 1   -7  -33   30 o   30.966   12.257   12.653   12.907   12.653   12.907   0.0000   0.0000   30.966   12.257  ?   ?  0.000000 12.25717 
1 1 1   -7  -33   31 o   22.194   10.090  -1.4819   11.217  -1.4819   11.217   0.0000   0.0000   22.194   10.090  ?   ?  0.000000 10.09006 
1 1 1   -7  -32    1 o  124.386   6.7015  178.892   19.039  172.933   27.347  184.496   26.521  121.669   9.8899  125.839   9.2584 -4.169113 13.54723 
1 1 1   -7  -32    2 o  140.206   6.6944  227.173   21.455  211.055   30.494  242.973   30.191  134.453   9.9643  144.507   9.1607 -10.05402 13.53535 
1 1 1   -7  -32    3 o  181.802   9.8355  384.929   40.839   0.0000   0.0000  384.929   40.839  ?   ?   181.802   9.8355 0.000000 9.835534 
1 1 1   -7  -32    4 o  128.533   9.5420  192.798   27.915   0.0000   0.0000  192.798   27.915  ?   ?   128.533   9.5420 0.000000 9.542009 
1 1 1   -7  -32    5 o  131.743   6.5259  200.649   19.648  201.177   29.430  200.225   26.390  131.207   9.8564  131.142   8.8296 0.6507874E-01 13.23295 
1 1 1   -7  -32    6 o  114.443   6.5494  151.570   17.111  183.705   25.989  126.983   22.733  125.507   9.0946  104.108   9.6345 21.39924 13.24892 
1 1 1   -7  -32    7 o   86.878   6.7999   87.657   13.435   87.270   20.861   87.931   17.562   85.835   10.843   86.600   8.9763 -0.7655716 14.07656 
1 1 1   -7  -32    8 o  250.958   7.8473  729.767   45.090  702.976   64.799  754.918   62.783  244.751   11.582  254.030   10.806 -9.278992 15.83992 
1 1 1   -7  -32    9 o  155.711   6.6216  280.451   23.582  304.238   34.350  259.244   32.434  161.489   9.3181  148.962   9.5480 12.52631 13.34134 
1 1 1   -7  -32   10 o  106.691   9.2580  133.373   22.420  133.373   22.420   0.0000   0.0000  106.691   9.2580  ?   ?  0.000000 9.257966 
1 1 1   -7  -32   11 o   96.553   9.8623  109.814   21.523  109.814   21.523   0.0000   0.0000   96.553   9.8623  ?   ?  0.000000 9.862276 
1 1 1   -7  -32   12 o  223.475   7.4462  579.207   38.094  609.324   54.836  551.116   52.959  227.903   10.524  216.639   10.697 11.26390 15.00595 
1 1 1   -7  -32   13 o  190.796   7.1215  422.169   31.094  396.978   44.327  446.573   43.628  183.723   10.569  195.247   9.7784 -11.52315 14.39878 
1 1 1   -7  -32   14 o  265.348   11.584  832.357   70.294   0.0000   0.0000  832.357   70.294  ?   ?   265.348   11.584 0.000000 11.58384 
1 1 1   -7  -32   15 o  150.844   9.6383  267.593   33.155   0.0000   0.0000  267.593   33.155  ?   ?   150.844   9.6383 0.000000 9.638324 
1 1 1   -7  -32   16 o  252.532   7.9921  743.604   46.209  673.785   65.537  812.628   65.164  237.802   12.061  262.134   10.867 -24.33157 16.23503 
1 1 1   -7  -32   17 o   41.862   10.175   21.455   9.6684   14.708   12.435   31.769   15.375   36.310   12.422   50.529   13.148 -14.21968 18.08821 
1 1 1   -7  -32   18 o  119.302   6.9427  166.110   18.906  143.523   28.891  183.025   25.002  109.048   11.742  124.586   8.8110 -15.53743 14.68018 
1 1 1   -7  -32   19 o  136.391   7.0746  217.483   22.044  226.504   32.510  209.804   29.993  137.674   10.377  132.704   9.9312 4.970230 14.36350 
1 1 1   -7  -32   20 o   66.357   9.0365   52.956   13.390   67.171   20.831   42.948   17.479   73.309   12.864   58.138   13.391 15.17065 18.56863 
1 1 1   -7  -32   21 o  114.259   10.873  158.952   28.138  158.952   28.138   0.0000   0.0000  114.259   10.873  ?   ?  0.000000 10.87350 
1 1 1   -7  -32   22 o   70.602   13.633   64.398   21.266   64.398   21.266   0.0000   0.0000   70.602   13.633  ?   ?  0.000000 13.63307 
1 1 1   -7  -32   23 o   42.310   10.644   22.797   10.314   27.251   17.685   20.502   12.696   45.551   14.797   40.095   12.482 5.456158 19.35828 
1 1 1   -7  -32   24 o   33.553   11.386   13.632   10.444   14.478   16.483   13.064   13.501   36.577   14.028   34.347   12.801 2.229378 18.99051 
1 1 1   -7  -32   25 o   46.266   13.062   29.021   14.457   0.0000   0.0000   29.021   14.457  ?   ?    46.266   13.062 0.000000 13.06209 
1 1 1   -7  -32   26 o   31.285   11.447   11.366   10.709   0.0000   0.0000   11.366   10.709  ?   ?    31.285   11.447 0.000000 11.44656 
1 1 1   -7  -32   27 o   68.770   8.3522   59.036   12.898   68.268   19.731   52.149   17.043   70.578   12.660   61.627   12.492 8.950756 17.78565 
1 1 1   -7  -32   28 o   47.888   10.423   30.727   11.117   53.938   17.537   15.131   14.375   61.824   12.796   34.526   13.134 27.29727 18.33678 
1 1 1   -7  -32   29 o   17.243   7.9987  -4.8919   7.5548   6.6078   14.448  -9.2195   8.8631   29.170   12.392   17.148   8.1694 12.02194 14.84253 
1 1 1   -7  -32   30 o   40.120   9.8140   22.098   8.9505   14.853   13.927   27.196   11.682   33.131   12.844   43.302   11.554 -10.17067 17.27665 
1 1 1   -7  -32   31 o   33.338   12.684   16.055   13.408   16.055   13.408   0.0000   0.0000   33.338   12.684  ?   ?  0.000000 12.68428 
1 1 1   -7  -32   32 o   31.926   13.148   13.835   15.519   13.835   15.519   0.0000   0.0000   31.926   13.148  ?   ?  0.000000 13.14763 
1 1 1   -7  -31    1 o   52.546   8.4148   32.677   9.7945   54.147   13.045   4.9386   14.828   67.930   8.5673   31.890   12.959 36.04072 15.53470 
1 1 1   -7  -31    2 o   94.845   6.9181  104.212   14.938   86.488   20.750  123.280   21.523   85.647   10.809  102.809   9.2301 -17.16196 14.21351 
1 1 1   -7  -31    3 o  190.773   7.1729  420.249   31.314  366.623   44.372  473.454   44.198  177.277   10.972  201.939   9.5745 -24.66251 14.56228 
1 1 1   -7  -31    4 o  211.711   10.063  521.170   48.699   0.0000   0.0000  521.170   48.699  ?   ?   211.711   10.063 0.000000 10.06279 
1 1 1   -7  -31    5 o  172.740   9.2834  346.694   36.627   0.0000   0.0000  346.694   36.627  ?   ?   172.740   9.2834 0.000000 9.283376 
1 1 1   -7  -31    6 o  105.840   6.5376  129.602   15.785  134.906   24.026  125.574   20.938  107.371   9.8716  103.766   8.8874 3.604996 13.28284 
1 1 1   -7  -31    7 o  163.011   6.6577  306.916   24.827  311.987   36.075  302.353   34.220  163.673   9.6574  161.211   9.2990 2.462372 13.40661 
1 1 1   -7  -31    8 o  174.277   6.7364  350.891   26.862  380.191   39.134  324.785   36.939  180.735   9.4783  166.950   9.6934 13.78497 13.55730 
1 1 1   -7  -31    9 o  111.359   6.3915  143.465   16.248  138.751   23.792  147.584   22.242  108.868   9.6324  112.518   8.6903 -3.650009 12.97327 
1 1 1   -7  -31   10 f   79.831   10.196   75.368   18.234   75.368   18.234   0.0000   0.0000   79.831   10.196  ?   ?  0.000000 10.19574 
1 1 1   -7  -31   11 o  173.195   9.7818  350.268   38.680  350.268   38.680   0.0000   0.0000  173.195   9.7818  ?   ?  0.000000 9.781838 
1 1 1   -7  -31   12 o  242.570   11.193  690.276   62.073  690.276   62.073   0.0000   0.0000  242.570   11.193  ?   ?  0.000000 11.19282 
1 1 1   -7  -31   13 o   54.355   10.887   35.750   13.092   0.0000   0.0000   35.750   13.092  ?   ?    54.355   10.887 0.000000 10.88658 
1 1 1   -7  -31   14 o  140.269   6.6171  227.908   21.218  220.072   30.678  235.092   29.378  136.966   9.8359  141.820   9.0838 -4.853561 13.38883 
1 1 1   -7  -31   15 o  257.242   7.9964  769.135   47.099  751.674   67.382  785.816   65.859  252.335   11.680  258.346   11.147 -6.011230 16.14529 
1 1 1   -7  -31   16 o  302.915   12.543  1090.09   86.910   0.0000   0.0000  1090.09   86.910  ?   ?   302.915   12.543 0.000000 12.54270 
1 1 1   -7  -31   17 f  284.317   8.5127  943.635   55.422  854.183   78.801  1031.19   77.962  267.377   12.894  295.003   11.550 -27.62619 17.31097 
1 1 1   -7  -31   18 o   70.264   7.5109   58.039   11.911   61.992   15.828   52.878   18.085   72.029   9.8431   65.635   12.476 6.394310 15.89113 
1 1 1   -7  -31   19 o   39.747   11.909   19.122   11.703   20.032   18.744   18.541   14.982   42.721   15.208   40.243   13.637 2.477737 20.42649 
1 1 1   -7  -31   20 o  149.969   7.0637  262.561   24.216  295.111   35.582  234.475   33.052  157.665   9.8945  140.240   10.354 17.42488 14.32138 
1 1 1   -7  -31   21 o  173.874   7.1100  353.609   28.281  397.593   41.685  316.098   38.495  182.634   9.9943  162.538   10.386 20.09593 14.41341 
1 1 1   -7  -31   22 o  110.625   11.089  148.982   27.742  148.982   27.742   0.0000   0.0000  110.625   11.089  ?   ?  0.000000 11.08861 
1 1 1   -7  -31   23 o   76.159   13.181   73.889   22.179   73.889   22.179   0.0000   0.0000   76.159   13.181  ?   ?  0.000000 13.18062 
1 1 1   -7  -31   24 o  124.901   6.7700  184.294   19.312  182.706   28.325  185.673   26.399  122.088   10.214  123.704   9.3790 -1.616783 13.86685 
1 1 1   -7  -31   25 o   43.818   13.636   25.364   15.153   25.364   15.153   0.0000   0.0000   43.818   13.636  ?   ?  0.000000 13.63553 
1 1 1   -7  -31   26 o   46.356   13.056   29.024   14.462   0.0000   0.0000   29.024   14.462  ?   ?    46.356   13.056 0.000000 13.05604 
1 1 1   -7  -31   27 o   66.383   10.656   56.851   15.668   0.0000   0.0000   56.851   15.668  ?   ?    66.383   10.656 0.000000 10.65646 
1 1 1   -7  -31   28 o   50.246   9.3881   32.457   10.416   38.427   17.335   29.083   13.031   51.482   14.219   45.941   12.178 5.540592 18.72102 
1 1 1   -7  -31   29 o   45.858   9.9175   27.835   10.122   40.880   14.678   16.007   13.977   54.194   12.119   35.059   13.033 19.13564 17.79676 
1 1 1   -7  -31   30 o   33.286   10.647   15.031   9.1803   16.512   13.149   13.623   12.823   34.731   12.688   32.640   12.408 2.091290 17.74622 
1 1 1   -7  -31   31 o   25.430   10.212   6.3136   9.0869   8.6263   14.787   4.9104   11.518   29.912   12.614   26.141   11.083 3.771000 16.79119 
1 1 1   -7  -31   32 o   26.042   11.675   1.4609   14.415   1.4609   14.415   0.0000   0.0000   26.042   11.675  ?   ?  0.000000 11.67450 
1 1 1   -7  -31   33 o   27.432   12.086   4.9483   14.784   4.9483   14.784   0.0000   0.0000   27.432   12.086  ?   ?  0.000000 12.08575 
1 1 1   -7  -30    1 o   54.640   12.273   36.044   14.997   36.044   14.997   0.0000   0.0000   54.640   12.273  ?   ?  0.000000 12.27314 
1 1 1   -7  -30    2 o  286.638   8.5065  949.089   55.834  802.695   79.796  1089.52   78.153  262.091   13.325  306.294   11.149 -44.20224 17.37372 
1 1 1   -7  -30    3 o  195.269   6.9703  439.703   31.152  476.306   45.250  406.724   42.952  202.668   9.7681  187.180   10.047 15.48804 14.01248 
1 1 1   -7  -30    4 o  191.963   6.9898  425.051   30.708  423.223   44.779  426.674   42.193  190.857   10.272  191.793   9.6272 -0.9351654 14.07848 
1 1 1   -7  -30    5 o   83.692   8.9488   81.868   16.903   0.0000   0.0000   81.868   16.903  ?   ?    83.692   8.9488 0.000000 8.948804 
1 1 1   -7  -30    6 o  244.328   10.791  694.411   60.291   0.0000   0.0000  694.411   60.291  ?   ?   244.328   10.791 0.000000 10.79071 
1 1 1   -7  -30    7 o   75.253   6.6778   65.751   11.401   66.701   16.960   64.969   15.399   75.192   10.094   74.367   9.2306 0.8254776 13.67795 
1 1 1   -7  -30    8 o  342.401   9.3768  1359.26   73.532  1419.53  105.040  1301.34  102.972  347.994   13.191  332.987   13.517 15.00763 18.88697 
1 1 1   -7  -30    9 o   93.239   9.6662  101.894   20.362  101.894   20.362   0.0000   0.0000   93.239   9.6662  ?   ?  0.000000 9.666168 
1 1 1   -7  -30   10 o  181.791   6.8722  381.782   28.588  389.946   41.331  374.293   39.584  182.969   9.8904  179.314   9.6654 3.655975 13.82897 
1 1 1   -7  -30   11 o  118.966   6.2567  163.586   17.003  157.652   24.749  168.891   23.400  116.179   9.3721  120.462   8.5289 -4.282928 12.67195 
1 1 1   -7  -30   13 o   17.944   8.2916  -6.4496   8.0009  -6.4496   8.0009   0.0000   0.0000   17.944   8.2916  ?   ?  0.000000 8.291558 
1 1 1   -7  -30   14 o  137.704   6.5415  219.419   20.591  238.716   29.924  202.063   28.378  143.010   9.1758  131.444   9.4815 11.56572 13.19449 
1 1 1   -7  -30   15 f  135.882   6.5818  213.771   20.441  199.909   29.705  226.240   28.173  130.534   10.003  139.240   8.8723 -8.706741 13.37070 
1 1 1   -7  -30   16 o   21.122   9.2027  -1.4253   8.3624   2.2510   11.113  -6.2238   12.697   26.622   11.060   24.070   10.859 2.552670 15.49967 
1 1 1   -7  -30   17 o  158.671   9.6987  295.267   35.110   0.0000   0.0000  295.267   35.110  ?   ?   158.671   9.6987 0.000000 9.698731 
1 1 1   -7  -30   18 o  186.490   10.070  408.954   42.890   0.0000   0.0000  408.954   42.890  ?   ?   186.490   10.070 0.000000 10.06969 
1 1 1   -7  -30   19 o  158.180   6.7730  290.572   24.503  258.294   35.193  320.940   34.136  147.785   10.456  165.433   9.0354 -17.64819 13.81872 
1 1 1   -7  -30   20 o   46.442   11.452   26.575   12.114   11.954   19.163   36.308   15.635   38.348   15.009   54.069   12.812 -15.72134 19.73353 
1 1 1   -7  -30   21 o   46.432   15.355   25.888   19.009   25.888   19.009   0.0000   0.0000   46.432   15.355  ?   ?  0.000000 15.35515 
1 1 1   -7  -30   22 o  146.950   7.0737  252.469   23.759  289.087   34.941  220.975   32.404  155.880   9.8280  135.862   10.485 20.01794 14.37108 
1 1 1   -7  -30   23 o  117.924   10.868  168.417   29.049  168.417   29.049   0.0000   0.0000  117.924   10.868  ?   ?  0.000000 10.86753 
1 1 1   -7  -30   24 o   55.214   15.096   40.206   19.652   40.206   19.652   0.0000   0.0000   55.214   15.096  ?   ?  0.000000 15.09589 
1 1 1   -7  -30   25 o  104.990   6.8321  130.333   16.355  140.510   24.210  121.791   22.180  107.237   9.9621   99.878   9.8139 7.359154 13.98416 
1 1 1   -7  -30   26 o  100.212   7.0173  119.543   16.019  130.023   23.113  109.854   22.222  102.674   9.9439   93.937   10.499 8.737221 14.46035 
1 1 1   -7  -30   27 o   26.967   11.415   2.9041   12.185   0.0000   0.0000   2.9041   12.185  ?   ?    26.967   11.415 0.000000 11.41484 
1 1 1   -7  -30   28 o   73.997   11.005   70.805   18.102   0.0000   0.0000   70.805   18.102  ?   ?    73.997   11.005 0.000000 11.00542 
1 1 1   -7  -30   29 o   48.628   9.5619   30.534   10.279   16.003   14.677   44.526   14.401   35.746   13.342   57.827   11.269 -22.08044 17.46410 
1 1 1   -7  -30   30 o   22.731   9.6395   2.1558   8.7156  -7.4327   14.275   7.8547   11.005   23.603   10.965   28.333   11.285 -4.729744 15.73445 
1 1 1   -7  -30   31 o   32.701   11.064   14.382   9.8608   26.909   15.665   6.1619   12.690   42.090   13.940   27.968   11.733 14.12215 18.22085 
1 1 1   -7  -30   32 o   32.643   11.128   14.755   9.9776   26.392   15.605   6.7083   12.977   40.944   13.917   28.027   11.818 12.91693 18.25765 
1 1 1   -7  -30   33 o   53.411   13.290   44.393   16.207   44.393   16.207   0.0000   0.0000   53.411   13.290  ?   ?  0.000000 13.29012 
1 1 1   -7  -30   34 o   70.316   13.249   76.892   20.573   76.892   20.573   0.0000   0.0000   70.316   13.249  ?   ?  0.000000 13.24874 
1 1 1   -7  -29    1 o  220.341   10.662  562.734   53.694  562.734   53.694   0.0000   0.0000  220.341   10.662  ?   ?  0.000000 10.66151 
1 1 1   -7  -29    2 o  178.316   9.9153  368.445   40.372  368.445   40.372   0.0000   0.0000  178.316   9.9153  ?   ?  0.000000 9.915333 
1 1 1   -7  -29    3 o  187.160   6.8391  403.591   29.294  427.512   42.388  381.721   40.531  192.151   9.6537  181.518   9.7763 10.63278 13.73932 
1 1 1   -7  -29    4 o   91.847   6.5313   97.529   13.662   85.823   20.947  106.195   18.023   85.420   10.948   95.620   8.3044 -10.19969 13.74157 
1 1 1   -7  -29    5 o  271.454   8.1247  850.295   50.503  839.021   72.509  860.919   70.382  268.655   11.802  272.302   11.299 -3.647552 16.33906 
1 1 1   -7  -29    6 o  209.385   9.9567  508.265   47.656   0.0000   0.0000  508.265   47.656  ?   ?   209.385   9.9567 0.000000 9.956688 
1 1 1   -7  -29    7 o   89.399   8.8206   93.182   17.842   0.0000   0.0000   93.182   17.842  ?   ?    89.399   8.8206 0.000000 8.820590 
1 1 1   -7  -29    8 o  133.256   9.4284  206.420   28.616  206.420   28.616   0.0000   0.0000  133.256   9.4284  ?   ?  0.000000 9.428379 
1 1 1   -7  -29    9 f  261.996   7.9686  793.049   47.804  829.732   68.576  758.371   66.676  266.962   11.230  255.133   11.429 11.82915 16.02312 
1 1 1   -7  -29   10 o  141.790   6.4358  232.035   20.865  234.515   30.603  229.881   28.522  141.988   9.4556  140.692   8.8886 1.295807 12.97752 
1 1 1   -7  -29   11 o  162.219   9.1749  305.766   33.980   0.0000   0.0000  305.766   33.980  ?   ?   162.219   9.1749 0.000000 9.174914 
1 1 1   -7  -29   12 o  108.942   6.4494  137.268   16.035  129.104   23.468  144.418   21.960  105.001   9.8650  111.359   8.6706 -6.358482 13.13386 
1 1 1   -7  -29   13 o   71.313   9.8939   60.183   15.739   60.183   15.739   0.0000   0.0000   71.313   9.8939  ?   ?  0.000000 9.893912 
1 1 1   -7  -29   14 o  110.102   9.5199  141.867   23.793  141.867   23.793   0.0000   0.0000  110.102   9.5199  ?   ?  0.000000 9.519937 
1 1 1   -7  -29   15 o   90.933   6.5171   95.911   13.495  116.685   20.350   79.601   18.031   99.856   8.9857   82.152   9.7650 17.70449 13.27017 
1 1 1   -7  -29   16 o  196.939   7.0814  448.951   31.919  399.294   45.520  496.983   44.769  184.505   10.809  206.431   9.4856 -21.92589 14.38113 
1 1 1   -7  -29   17 o   91.134   7.1169   96.647   14.751   77.169   20.571  117.261   21.162   80.335   11.498   99.934   9.3458 -19.59930 14.81692 
1 1 1   -7  -29   18 o   80.180   10.781   76.629   19.315   0.0000   0.0000   76.629   19.315  ?   ?    80.180   10.781 0.000000 10.78107 
1 1 1   -7  -29   19 o  195.310   10.042  447.910   44.810   0.0000   0.0000  447.910   44.810  ?   ?   195.310   10.042 0.000000 10.04179 
1 1 1   -7  -29   20 o   44.280   10.517   23.960   10.516   18.358   14.289   30.578   15.532   40.013   13.316   49.735   13.346 -9.722446 18.85283 
1 1 1   -7  -29   21 o  176.494   10.543  368.539   42.462  368.539   42.462   0.0000   0.0000  176.494   10.543  ?   ?  0.000000 10.54289 
1 1 1   -7  -29   22 o  128.292   6.7746  191.754   19.854  203.066   29.098  181.900   27.158  130.915   9.7659  123.923   9.6353 6.992493 13.71901 
1 1 1   -7  -29   23 o   42.003   11.673   21.822   11.643   33.557   18.532   14.169   14.966   51.473   14.872   36.979   13.532 14.49347 20.10706 
1 1 1   -7  -29   24 o   25.888   11.277  -1.1679   12.551   0.0000   0.0000  -1.1679   12.551  ?   ?    25.888   11.277 0.000000 11.27703 
1 1 1   -7  -29   25 o   24.940   11.513 -10.1327   15.370 -10.1327   15.370   0.0000   0.0000   24.940   11.513  ?   ?  0.000000 11.51274 
1 1 1   -7  -29   26 o   34.497   11.057   14.522   9.8973   16.727   14.250   12.468   13.757   37.669   13.274   34.476   12.907 3.193130 18.51471 
1 1 1   -7  -29   27 o   61.058   9.0365   45.900   12.267   48.807   18.768   43.732   16.209   60.445   13.843   57.822   12.586 2.622589 18.70919 
1 1 1   -7  -29   28 f   44.147   13.171   26.164   14.338   0.0000   0.0000   26.164   14.338  ?   ?    44.147   13.171 0.000000 13.17149 
1 1 1   -7  -29   29 o   34.224   12.615   13.926   13.045   0.0000   0.0000   13.926   13.045  ?   ?    34.224   12.615 0.000000 12.61476 
1 1 1   -7  -29   30 o   48.923   9.8969   31.124   10.718   10.064   17.161   44.593   13.724   33.323   13.784   58.293   10.663 -24.97032 17.42703 
1 1 1   -7  -29   31 o   25.838   10.266   6.1526   9.0850   11.162   14.690   3.0499   11.561   32.251   12.972   25.776   11.022 6.474508 17.02233 
1 1 1   -7  -29   32 o   42.092   13.339   26.484   14.435   26.484   14.435   0.0000   0.0000   42.092   13.339  ?   ?  0.000000 13.33859 
1 1 1   -7  -29   33 o   26.960   10.422   8.2649   9.1495   0.4810   14.877   13.000   11.603   26.306   11.821   31.433   11.836 -5.126369 16.72807 
1 1 1   -7  -29   35 o   32.729   13.178   15.435   15.176   15.435   15.176   0.0000   0.0000   32.729   13.178  ?   ?  0.000000 13.17785 
1 1 1   -7  -28    1 o  396.204   10.350  1813.43   93.926  1850.44  134.242  1777.93  131.464  398.655   14.714  390.760   14.702 7.894928 20.80035 
1 1 1   -7  -28    2 o  349.896   13.679  1423.38  109.512  1423.38  109.512   0.0000   0.0000  349.896   13.679  ?   ?  0.000000 13.67922 
1 1 1   -7  -28    3 o  219.839   10.618  559.644   53.353  559.644   53.353   0.0000   0.0000  219.839   10.618  ?   ?  0.000000 10.61796 
1 1 1   -7  -28    4 o  175.972   6.7122  356.622   27.028  380.578   39.414  335.358   37.134  181.374   9.5126  170.220   9.5546 11.15405 13.48258 
1 1 1   -7  -28    5 o  186.795   6.8724  401.910   29.378  422.218   42.571  383.444   40.594  190.996   9.7551  181.989   9.7659 9.006332 13.80345 
1 1 1   -7  -28    6 o  234.342   7.5496  632.946   40.505  592.998   58.263  670.313   56.350  226.047   11.279  240.620   10.239 -14.57262 15.23323 
1 1 1   -7  -28    8 o  238.424   10.637  659.285   57.992   0.0000   0.0000  659.285   57.992  ?   ?   238.424   10.637 0.000000 10.63681 
1 1 1   -7  -28    9 o  249.918   7.7620  720.611   44.417  764.327   63.754  679.379   61.916  256.604   10.862  241.801   11.200 14.80258 15.60241 
1 1 1   -7  -28   10 o  166.438   9.2968  321.240   35.331   0.0000   0.0000  321.240   35.331  ?   ?   166.438   9.2968 0.000000 9.296782 
1 1 1   -7  -28   11 o  169.302   6.6441  330.614   25.737  330.921   37.137  330.330   35.700  168.801   9.6371  168.733   9.2649 0.6808472E-01 13.36831 
1 1 1   -7  -28   12 o  118.273   6.3935  161.564   17.271  159.228   25.192  163.635   23.723  116.882   9.4833  118.636   8.7851 -1.754211 12.92713 
1 1 1   -7  -28   13 f   42.985   8.8180   22.153   8.3976   11.615   12.697   30.347   11.196   34.483   12.486   50.271   10.067 -15.78742 16.03913 
1 1 1   -7  -28   14 o   96.258   6.2403  107.202   13.696   86.143   19.909  126.123   18.871   85.476   10.372  104.157   7.9637 -18.68053 13.07677 
1 1 1   -7  -28   15 o   63.028   11.204   47.671   15.595   47.671   15.595   0.0000   0.0000   63.028   11.204  ?   ?  0.000000 11.20370 
1 1 1   -7  -28   16 f  178.121   6.8148  366.798   27.776  370.425   40.151  363.469   38.464  178.171   9.8688  176.589   9.5369 1.582535 13.72391 
1 1 1   -7  -28   17 o   78.738   6.6892   72.089   11.960   62.748   16.975   81.298   16.854   72.625   10.500   83.204   8.9780 -10.57908 13.81505 
1 1 1   -7  -28   18 o  124.246   6.5800  178.771   18.675  173.509   26.878  183.683   25.966  121.664   9.7176  125.369   9.0966 -3.705406 13.31091 
1 1 1   -7  -28   19 o  156.768   9.7094  287.792   34.722   0.0000   0.0000  287.792   34.722  ?   ?   156.768   9.7094 0.000000 9.709373 
1 1 1   -7  -28   20 o  109.916   9.7866  142.295   24.402   0.0000   0.0000  142.295   24.402  ?   ?   109.916   9.7866 0.000000 9.786569 
1 1 1   -7  -28   21 o   33.022   10.847   12.384   9.4913   3.8904   12.755   22.924   14.208   29.147   11.952   43.576   13.137 -14.42888 17.76064 
1 1 1   -7  -28   22 o   39.516   10.633   19.035   9.8429   15.417   15.511   21.474   12.735   38.412   13.816   42.063   12.379 -3.650856 18.55040 
1 1 1   -7  -28   23 o   94.120   7.0145  103.535   15.026   95.200   22.402  110.353   20.259   88.890   11.245   96.511   9.2708 -7.620865 14.57366 
1 1 1   -7  -28   24 o   87.380   7.5416   89.807   14.959  109.802   23.724   76.611   19.273   95.382   11.054   79.556   10.850 15.82590 15.48951 
1 1 1   -7  -28   25 o   97.840   10.162  115.297   22.462   0.0000   0.0000  115.297   22.462  ?   ?    97.840   10.162 0.000000 10.16224 
1 1 1   -7  -28   26 o   52.306   15.186   35.837   19.280   35.837   19.280   0.0000   0.0000   52.306   15.186  ?   ?  0.000000 15.18640 
1 1 1   -7  -28   27 o  124.431   7.0335  183.094   19.981  182.998   29.336  183.176   27.291  122.075   10.587  122.728   9.7809 -0.6531601 14.41378 
1 1 1   -7  -28   28 o  101.396   7.0865  122.398   16.369  140.298   25.159  109.260   21.554  106.354   10.454   93.954   10.169 12.40018 14.58431 
1 1 1   -7  -28   29 o   55.223   8.9328   37.946   10.923   40.313   18.149   36.601   13.677   53.954   14.404   52.882   11.601 1.072071 18.49473 
1 1 1   -7  -28   30 f   30.336   11.340   10.146   10.611   0.0000   0.0000   10.146   10.611  ?   ?    30.336   11.340 0.000000 11.34002 
1 1 1   -7  -28   31 o   42.464   14.409   25.659   16.727   25.659   16.727   0.0000   0.0000   42.464   14.409  ?   ?  0.000000 14.40909 
1 1 1   -7  -28   32 o   37.972   10.908   19.656   9.9959   4.6615   15.784   29.696   12.916   29.468   12.742   45.950   12.098 -16.48252 17.57036 
1 1 1   -7  -28   33 o   63.095   11.775   55.719   16.405   0.0000   0.0000   55.719   16.405  ?   ?    63.095   11.775 0.000000 11.77485 
1 1 1   -7  -28   34 o   39.326   10.249   21.524   9.3324   29.928   15.873   17.085   11.537   43.352   14.013   34.563   11.960 8.789314 18.42265 
1 1 1   -7  -28   35 o   33.585   12.627   16.215   13.196   16.215   13.196   0.0000   0.0000   33.585   12.627  ?   ?  0.000000 12.62734 
1 1 1   -7  -28   36 o   33.251   13.294   16.509   15.331   16.509   15.331   0.0000   0.0000   33.251   13.294  ?   ?  0.000000 13.29416 
1 1 1   -7  -27    1 o  624.498   15.028  4526.35  215.143  4578.54  305.710  4475.14  302.828  623.782   21.410  616.657   21.454 7.124634 30.30984 
1 1 1   -7  -27    2 o  212.195   7.1735  518.207   34.845  559.825   50.544  480.512   48.103  220.142   10.042  203.871   10.326 16.27116 14.40373 
1 1 1   -7  -27    3 o  376.547   14.353  1647.26  123.667  1647.26  123.667   0.0000   0.0000  376.547   14.353  ?   ?  0.000000 14.35265 
1 1 1   -7  -27    4 o  592.875   20.741  4140.28  281.461  4140.28  281.461   0.0000   0.0000  592.875   20.741  ?   ?  0.000000 20.74078 
1 1 1   -7  -27    5 o  286.172   8.3220  943.662   54.538  998.919   78.262  891.498   76.041  293.706   11.647  277.354   11.988 16.35178 16.71387 
1 1 1   -7  -27    6 o  263.726   7.9041  801.298   47.733  948.441   68.728  664.184   66.344  286.402   10.486  239.229   12.137 47.17245 16.03910 
1 1 1   -7  -27    7 o  372.454   9.9300  1602.36   84.710  1549.83  120.855  1653.10  118.768  364.716   14.484  376.982   13.766 -12.26575 19.98190 
1 1 1   -7  -27    8 o  126.951   6.3111  185.739   18.309  166.476   26.370  203.671   25.442  119.710   9.6918  132.686   8.4076 -12.97610 12.83037 
1 1 1   -7  -27    9 f  196.085   9.7567  445.127   43.720   0.0000   0.0000  445.127   43.720  ?   ?   196.085   9.7567 0.000000 9.756744 
1 1 1   -7  -27   10 o  158.859   6.5463  290.802   23.789  297.921   34.223  284.147   33.091  160.359   9.3500  156.612   9.2583 3.747131 13.15824 
1 1 1   -7  -27   11 o  133.191   6.4251  204.569   19.560  201.232   28.475  207.550   26.915  131.627   9.5006  133.807   8.8236 -2.179459 12.96602 
1 1 1   -7  -27   12 o  134.941   8.9224  211.258   27.446   0.0000   0.0000  211.258   27.446  ?   ?   134.941   8.9224 0.000000 8.922415 
1 1 1   -7  -27   13 o  120.758   6.4025  168.355   17.661  208.084   25.880  133.728   24.161  133.956   8.4710  106.992   9.9652 26.96381 13.07912 
1 1 1   -7  -27   14 o   48.033   7.8683   27.316   8.3643   26.124   13.467   28.066   10.672   46.512   12.403   48.338   9.9626 -1.825432 15.90890 
1 1 1   -7  -27   15 o   57.230   7.3195   38.401   9.3834   47.626   13.433   29.610   13.113   63.412   9.5354   49.422   11.748 13.98988 15.13055 
1 1 1   -7  -27   16 o  314.035   12.779  1157.61   91.806  1157.61   91.806   0.0000   0.0000  314.035   12.779  ?   ?  0.000000 12.77916 
1 1 1   -7  -27   17 o   55.388   7.5817   36.104   9.3743   34.624   14.641   37.132   12.204   53.345   12.234   55.712   9.9190 -2.366951 15.74945 
1 1 1   -7  -27   18 o  163.643   6.7097  309.656   25.117  321.945   36.197  298.244   34.882  166.129   9.5446  159.872   9.5614 6.256866 13.50999 
1 1 1   -7  -27   19 o   40.826   10.240   20.195   9.5661   33.952   12.852   3.1030   14.325   52.956   10.948   30.286   12.567 22.67019 16.66708 
1 1 1   -7  -27   20 o   30.335   12.354   4.5688   13.511   0.0000   0.0000   4.5688   13.511  ?   ?    30.335   12.354 0.000000 12.35394 
1 1 1   -7  -27   21 o  166.637   9.8065  325.547   37.296   0.0000   0.0000  325.547   37.296  ?   ?   166.637   9.8065 0.000000 9.806514 
1 1 1   -7  -27   22 o   83.426   7.2874   81.325   13.797   81.831   19.132   80.776   19.917   82.920   10.285   82.214   10.831 0.7060776 14.93591 
1 1 1   -7  -27   23 o   42.477   11.571   22.066   11.570  -3.1547   18.544   38.143   14.806   30.977   13.595   55.723   11.949 -24.74563 18.10001 
1 1 1   -7  -27   24 o  136.062   6.8792  215.603   21.388  217.265   30.654  214.026   29.855  135.438   9.9423  134.503   9.7487 0.9350739 13.92426 
1 1 1   -7  -27   25 o  140.625   6.8972  230.785   22.167  216.425   31.678  244.563   31.030  134.679   10.339  143.653   9.4753 -8.973953 14.02447 
1 1 1   -7  -27   26 o  114.029   6.9362  152.421   18.046  121.020   25.807  182.468   25.244   99.603   11.514  123.919   8.9466 -24.31593 14.58114 
1 1 1   -7  -27   27 o   63.429   12.553   51.001   17.606   51.001   17.606   0.0000   0.0000   63.429   12.553  ?   ?  0.000000 12.55268 
1 1 1   -7  -27   28 o  163.439   7.0050  315.507   26.185  305.665   37.416  324.954   36.658  158.109   10.380  163.570   9.8213 -5.461197 14.29014 
1 1 1   -7  -27   29 o  114.953   7.0670  157.190   18.533  140.417   27.395  171.344   25.166  105.526   11.511  118.458   9.3429 -12.93216 14.82521 
1 1 1   -7  -27   30 o  102.288   10.930  132.654   25.232  132.654   25.232   0.0000   0.0000  102.288   10.930  ?   ?  0.000000 10.92954 
1 1 1   -7  -27   31 o   57.041   12.553   44.063   15.969   0.0000   0.0000   44.063   15.969  ?   ?    57.041   12.553 0.000000 12.55333 
1 1 1   -7  -27   32 f   24.036   9.9742   3.4342   9.0247   2.7570   14.356   3.8767   11.605   28.021   12.134   26.518   11.178 1.502882 16.49798 
1 1 1   -7  -27   33 o   46.062   10.181   28.369   10.464   14.031   16.317   38.385   13.638   34.362   13.723   52.741   11.596 -18.37948 17.96621 
1 1 1   -7  -27   34 o   65.073   7.5759   53.196   11.090   47.623   16.618   57.671   14.892   56.927   13.018   65.565   10.243 -8.637955 16.56429 
1 1 1   -7  -27   35 o   45.444   10.481   28.764   10.696   32.492   16.695   26.169   13.930   44.812   14.361   41.289   13.105 3.522869 19.44175 
1 1 1   -7  -27   36 o   28.105   12.104   6.4213   14.132   6.4213   14.132   0.0000   0.0000   28.105   12.104  ?   ?  0.000000 12.10428 
1 1 1   -7  -27   37 o   31.317   12.879   13.587   14.863   13.587   14.863   0.0000   0.0000   31.317   12.879  ?   ?  0.000000 12.87865 
1 1 1   -7  -26    1 o  127.129   6.3385  186.045   18.414  198.753   27.227  175.332   24.999  131.121   9.1145  123.138   8.9163 7.982941 12.75048 
1 1 1   -7  -26    2 o  457.968   11.531  2420.49  120.961  2496.30  172.426  2347.02  169.736  463.544   16.251  449.358   16.505 14.18573 23.16298 
1 1 1   -7  -26    3 o  238.393   7.5563  653.871   41.243  681.452   59.506  628.373   57.215  242.919   10.712  233.245   10.729 9.673904 15.16115 
1 1 1   -7  -26    4 o  274.280   11.745  869.897   73.677  869.897   73.677   0.0000   0.0000  274.280   11.745  ?   ?  0.000000 11.74484 
1 1 1   -7  -26    5 o  275.066   11.760  875.203   73.983  875.203   73.983   0.0000   0.0000  275.066   11.760  ?   ?  0.000000 11.75980 
1 1 1   -7  -26    6 o  154.182   9.5559  274.920   33.610  274.920   33.610   0.0000   0.0000  154.182   9.5559  ?   ?  0.000000 9.555906 
1 1 1   -7  -26    7 o  194.253   6.9493  434.320   30.896  469.144   44.674  402.392   42.776  201.513   9.6990  186.537   10.040 14.97594 13.95975 
1 1 1   -7  -26    8 o  131.223   8.8246  199.241   26.392   0.0000   0.0000  199.241   26.392  ?   ?   131.223   8.8246 0.000000 8.824555 
1 1 1   -7  -26    9 o  246.411   7.6984  699.476   43.434  726.393   62.383  674.152   60.509  250.489   10.890  241.279   10.968 9.210068 15.45604 
1 1 1   -7  -26   10 o  269.005   11.330  838.718   69.711   0.0000   0.0000  838.718   69.711  ?   ?   269.005   11.330 0.000000 11.32957 
1 1 1   -7  -26   11 o  203.001   7.0796  474.779   32.896  508.696   47.409  443.289   45.681  209.633   9.8931  195.595   10.223 14.03871 14.22638 
1 1 1   -7  -26   12 o  169.895   6.6657  332.599   25.911  356.053   37.630  311.453   35.731  175.348   9.3956  163.937   9.5489 11.41069 13.39616 
1 1 1   -7  -26   13 o  193.252   6.9633  430.524   30.798  469.295   44.347  394.403   42.805  201.263   9.6398  184.352   10.168 16.91011 14.01110 
1 1 1   -7  -26   14 o  206.702   7.1429  492.841   33.796  530.768   48.603  457.337   47.026  213.896   9.9392  198.408   10.375 15.48895 14.36763 
1 1 1   -7  -26   15 o  376.484   14.442  1664.56  124.409  1664.56  124.409   0.0000   0.0000  376.484   14.442  ?   ?  0.000000 14.44153 
1 1 1   -7  -26   16 o  203.790   7.1324  479.546   33.270  511.354   47.818  449.702   46.318  209.723   9.9746  196.547   10.316 13.17601 14.34960 
1 1 1   -7  -26   17 o  228.762   10.815  610.418   56.557  610.418   56.557   0.0000   0.0000  228.762   10.815  ?   ?  0.000000 10.81520 
1 1 1   -7  -26   18 o  220.143   10.577  565.630   53.223  565.630   53.223   0.0000   0.0000  220.143   10.577  ?   ?  0.000000 10.57709 
1 1 1   -7  -26   19 o  242.413   7.7102  680.436   42.793  686.040   61.172  675.066   59.884  242.130   11.050  240.247   10.902 1.882751 15.52230 
1 1 1   -7  -26   20 o  217.451   7.4117  547.529   36.893  530.949   52.374  563.859   51.977  212.937   10.764  219.625   10.353 -6.687897 14.93473 
1 1 1   -7  -26   21 o  111.669   9.7996  146.462   24.832   0.0000   0.0000  146.462   24.832  ?   ?   111.669   9.7996 0.000000 9.799638 
1 1 1   -7  -26   22 o  105.336   9.8391  130.683   23.484   0.0000   0.0000  130.683   23.484  ?   ?   105.336   9.8391 0.000000 9.839130 
1 1 1   -7  -26   23 o   74.636   7.5637   65.297   12.763   67.724   17.600   62.606   18.535   75.286   10.482   72.002   11.625 3.283974 15.65270 
1 1 1   -7  -26   24 o  170.420   6.9260  337.324   27.002  345.628   38.220  329.049   38.154  171.408   9.7669  167.128   10.004 4.279449 13.98138 
1 1 1   -7  -26   25 o  101.778   7.3638  121.172   17.065  116.132   25.587  125.211   22.903   98.190   11.590  102.671   9.8514 -4.481239 15.21133 
1 1 1   -7  -26   26 o   92.451   11.769  103.889   24.378  103.889   24.378   0.0000   0.0000   92.451   11.769  ?   ?  0.000000 11.76864 
1 1 1   -7  -26   27 o   78.277   7.7352   72.572   13.699   87.467   21.806   62.860   17.608   84.453   11.567   71.587   11.088 12.86568 16.02269 
1 1 1   -7  -26   28 o   63.496   14.052   52.307   19.913   52.307   19.913   0.0000   0.0000   63.496   14.052  ?   ?  0.000000 14.05228 
1 1 1   -7  -26   29 o   38.990   13.464   18.459   14.618   18.459   14.618   0.0000   0.0000   38.990   13.464  ?   ?  0.000000 13.46352 
1 1 1   -7  -26   30 o   83.874   10.770   88.265   20.230   88.265   20.230   0.0000   0.0000   83.874   10.770  ?   ?  0.000000 10.76966 
1 1 1   -7  -26   31 o   59.306   9.1544   43.892   12.046   52.936   18.456   37.181   15.898   62.689   13.258   52.322   13.245 10.36676 18.74002 
1 1 1   -7  -26   32 o   53.874   12.544   39.510   15.202   0.0000   0.0000   39.510   15.202  ?   ?    53.874   12.544 0.000000 12.54429 
1 1 1   -7  -26   33 o   18.316   8.2110  -2.1240   7.1300  -6.9193   13.961  -0.4321   8.2930   23.660   10.940   20.771   9.1046 2.888802 14.23280 
1 1 1   -7  -26   34 o   75.313   7.8327   70.857   13.326   74.711   20.113   67.843   17.791   73.122   12.444   70.661   11.369 2.460693 16.85521 
1 1 1   -7  -26   35 o   31.159   11.367   12.628   10.549   30.158   14.738  -5.7889   15.106   44.579   13.367   24.408   11.318 20.17087 17.51505 
1 1 1   -7  -26   36 o   31.528   11.064   13.529   9.8928   0.4878   12.898   32.167   15.419   24.895   11.110   45.233   13.696 -20.33784 17.63552 
1 1 1   -7  -26   37 o   24.745   11.173  -0.0012   13.471  -0.0012   13.471   0.0000   0.0000   24.745   11.173  ?   ?  0.000000 11.17263 
1 1 1   -7  -26   38 o   26.138   11.734   3.0691   14.621   3.0691   14.621   0.0000   0.0000   26.138   11.734  ?   ?  0.000000 11.73441 
1 1 1   -7  -25    1 o  301.526   8.5835  1045.73   59.271  1060.23   85.167  1032.11   82.539  303.066   12.284  299.051   12.064 4.014984 17.21764 
1 1 1   -7  -25    2 o  391.185   10.204  1762.02   91.431  1837.05  130.656  1690.01  127.992  398.562   14.323  382.182   14.636 16.38019 20.47837 
1 1 1   -7  -25    3 o  502.774   12.366  2914.71  142.529  3128.93  202.907  2706.06  200.251  519.261   17.069  482.475   18.137 36.78693 24.90602 
1 1 1   -7  -25    4 o  401.884   10.448  1860.81   96.178  1853.47  137.229  1867.89  134.835  400.009   14.992  401.653   14.668 -1.644592 20.97398 
1 1 1   -7  -25    5 o  106.983   9.1101  132.606   22.130  132.606   22.130   0.0000   0.0000  106.983   9.1101  ?   ?  0.000000 9.110076 
1 1 1   -7  -25    6 o   36.869   12.166   14.952   11.935   14.952   11.935   0.0000   0.0000   36.869   12.166  ?   ?  0.000000 12.16594 
1 1 1   -7  -25    7 o  253.259   10.915  740.906   63.220   0.0000   0.0000  740.906   63.220  ?   ?   253.259   10.915 0.000000 10.91463 
1 1 1   -7  -25    8 o  123.769   6.3768  176.432   18.032  173.013   26.398  179.423   24.690  122.200   9.4978  124.561   8.7012 -2.361366 12.88090 
1 1 1   -7  -25    9 o  375.373   9.9711  1625.51   85.727  1552.46  122.110  1696.50  120.382  365.493   14.603  382.390   13.755 -16.89645 20.06132 
1 1 1   -7  -25   10 o   97.096   6.3010  108.784   13.950   99.883   20.095  117.063   19.380   92.594   9.6061  100.479   8.4932 -7.884895 12.82231 
1 1 1   -7  -25   11 o  266.304   11.267  821.340   68.626   0.0000   0.0000  821.340   68.626  ?   ?   266.304   11.267 0.000000 11.26656 
1 1 1   -7  -25   12 o   66.268   9.0437   51.557   13.381   0.0000   0.0000   51.557   13.381  ?   ?    66.268   9.0437 0.000000 9.043703 
1 1 1   -7  -25   13 o  474.362   11.929  2610.02  129.615  2662.05  184.198  2558.99  182.421  476.256   16.898  466.821   17.075 9.435699 24.02274 
1 1 1   -7  -25   14 o  123.685   6.3930  176.431   18.065  187.301   26.292  166.710   24.864  127.061   9.0864  119.831   9.1195 7.229858 12.87355 
1 1 1   -7  -25   15 o  167.014   6.6521  321.580   25.418  313.656   36.363  329.151   35.543  164.408   9.6911  168.526   9.2354 -4.118347 13.38695 
1 1 1   -7  -25   16 o  302.989   12.435  1071.26   86.187  1071.26   86.187   0.0000   0.0000  302.989   12.435  ?   ?  0.000000 12.43487 
1 1 1   -7  -25   17 o   40.608   8.9085   19.810   8.0646   25.278   13.109   16.480   10.229   45.773   12.251   37.395   11.118 8.377869 16.54383 
1 1 1   -7  -25   18 o   85.123   9.9344   85.199   19.022   85.199   19.022   0.0000   0.0000   85.123   9.9344  ?   ?  0.000000 9.934399 
1 1 1   -7  -25   19 o  103.707   9.1800  125.664   21.600  125.664   21.600   0.0000   0.0000  103.707   9.1800  ?   ?  0.000000 9.179977 
1 1 1   -7  -25   20 o  187.794   6.9591  407.741   29.908  411.460   42.900  404.226   41.717  187.795   10.001  186.195   9.8079 1.600098 14.00763 
1 1 1   -7  -25   21 o   57.589   8.1684   39.163   10.482   35.203   13.698   44.757   16.281   53.873   11.445   60.757   12.114 -6.884399 16.66569 
1 1 1   -7  -25   22 o  147.613   9.7010  254.964   32.646   0.0000   0.0000  254.964   32.646  ?   ?   147.613   9.7010 0.000000 9.700988 
1 1 1   -7  -25   23 o  157.730   9.7325  291.510   35.020   0.0000   0.0000  291.510   35.020  ?   ?   157.730   9.7325 0.000000 9.732527 
1 1 1   -7  -25   24 o   24.217   9.8986   2.6362   8.7132   0.7730   11.547   5.0999   13.278   26.171   11.097   30.361   12.290 -4.190201 16.55827 
1 1 1   -7  -25   25 o  130.385   6.5985  197.413   19.659  205.385   28.247  189.923   27.377  132.139   9.3858  127.014   9.4706 5.125130 13.33366 
1 1 1   -7  -25   26 o  132.670   7.0173  205.159   21.267  207.466   31.255  203.170   29.020  132.120   10.403  131.028   9.7307 1.091690 14.24480 
1 1 1   -7  -25   27 o   32.935   11.610   11.693   10.902   28.539   17.032  -0.0000   14.189   47.802   14.377   28.187   12.134 19.61590 18.81345 
1 1 1   -7  -25   28 o   77.243   7.6942   70.707   13.444   70.562   21.544   70.799   17.204   75.009   13.000   76.430   10.063 -1.420471 16.43968 
1 1 1   -7  -25   29 o  113.263   10.723  156.796   27.510  156.796   27.510   0.0000   0.0000  113.263   10.723  ?   ?  0.000000 10.72279 
1 1 1   -7  -25   30 o   53.781   9.2292   35.701   10.969   22.380   15.771   48.183   15.267   42.017   13.989   61.754   11.196 -19.73773 17.91803 
1 1 1   -7  -25   32 o   73.686   7.8928   66.188   13.125   54.480   19.769   75.419   17.552   62.886   14.065   77.277   10.153 -14.39042 17.34722 
1 1 1   -7  -25   33 o   25.655   10.473   4.6885   9.7387   0.0000   0.0000   4.6885   9.7387  ?   ?    25.655   10.473 0.000000 10.47316 
1 1 1   -7  -25   34 o   53.151   9.5973   36.659   11.264   46.830   17.219   29.051   14.892   57.310   13.354   44.897   13.430 12.41305 18.93951 
1 1 1   -7  -25   35 o   42.035   10.730   24.260   10.374   15.122   15.789   31.201   13.761   34.564   13.595   46.434   12.607 -11.87006 18.54072 
1 1 1   -7  -25   36 o   29.967   11.327   11.126   10.651  -0.4811   14.899   23.256   15.231   26.134   11.779   39.175   13.730 -13.04125 18.09020 
1 1 1   -7  -25   37 o   21.816   9.5605   0.7439   9.1398  -4.4202   14.567   4.0969   11.738   24.173   11.176   25.765   11.063 -1.592039 15.72576 
1 1 1   -7  -25   38 o   24.712   11.289  -1.0113   14.259  -1.0113   14.259   0.0000   0.0000   24.712   11.289  ?   ?  0.000000 11.28910 
1 1 1   -7  -25   39 o   36.393   13.114   22.191   13.983   22.191   13.983   0.0000   0.0000   36.393   13.114  ?   ?  0.000000 13.11376 
1 1 1   -7  -24    1 f  148.383   6.4008  253.125   21.722  304.360   32.136  210.026   29.474  162.553   8.6550  134.852   9.5969 27.70122 12.92319 
1 1 1   -7  -24    2 o  131.335   6.2920  198.390   18.889  201.651   28.076  195.694   25.530  132.144   9.3281  130.242   8.5989 1.902222 12.68677 
1 1 1   -7  -24    3 o  128.871   6.2946  191.044   18.540  215.363   27.640  171.154   24.997  136.623   8.8732  121.714   9.0229 14.90912 12.65488 
1 1 1   -7  -24    4 o  597.982   20.650  4160.04  282.648  4160.04  282.648   0.0000   0.0000  597.982   20.650  ?   ?  0.000000 20.64956 
1 1 1   -7  -24    5 o  233.966   7.4704  629.294   40.016  617.753   57.629  640.039   55.608  231.424   10.893  235.645   10.319 -4.221191 15.00479 
1 1 1   -7  -24    6 o  244.707   10.671  690.592   59.719   0.0000   0.0000  690.592   59.719  ?   ?   244.707   10.671 0.000000 10.67123 
1 1 1   -7  -24    7 o  249.281   11.168  717.289   63.657  717.289   63.657   0.0000   0.0000  249.281   11.168  ?   ?  0.000000 11.16770 
1 1 1   -7  -24    8 o  297.654   12.233  1023.93   83.298  1023.93   83.298   0.0000   0.0000  297.654   12.233  ?   ?  0.000000 12.23343 
1 1 1   -7  -24    9 o   91.836   6.3539   97.320   13.294  104.438   19.202   90.767   18.425   94.857   8.9356   88.330   9.2352 6.526138 12.85045 
1 1 1   -7  -24   10 o  601.003   14.574  4186.67  200.792  3967.93  284.875  4402.63  283.059  580.995   21.425  612.891   20.174 -31.89606 29.42825 
1 1 1   -7  -24   11 o  394.224   10.310  1793.53   93.095  1790.92  132.630  1796.06  130.702  392.544   14.765  393.194   14.525 -0.6503601 20.71195 
1 1 1   -7  -24   12 o  354.048   13.497  1455.45  109.347   0.0000   0.0000  1455.45  109.347  ?   ?   354.048   13.497 0.000000 13.49710 
1 1 1   -7  -24   13 f  516.606   18.246  3133.58  215.743   0.0000   0.0000  3133.58  215.743  ?   ?   516.606   18.246 0.000000 18.24568 
1 1 1   -7  -24   14 o  122.166   6.3217  172.040   17.644  155.683   25.303  187.521   24.617  115.748   9.6229  127.282   8.4849 -11.53432 12.82941 
1 1 1   -7  -24   15 o  403.195   10.487  1881.55   96.848  1992.15  137.807  1773.61  136.136  413.038   14.577  389.339   15.282 23.69867 21.11950 
1 1 1   -7  -24   16 o  298.906   8.5589  1031.78   58.587  1131.37   83.666  935.959   82.067  312.006   11.718  283.412   12.663 28.59409 17.25322 
1 1 1   -7  -24   17 o  224.123   7.3720  579.584   37.825  583.667   54.014  575.656   52.986  224.143   10.541  222.633   10.411 1.510178 14.81566 
1 1 1   -7  -24   18 o  198.912   7.0645  456.641   32.163  455.355   46.120  457.858   44.875  197.901   10.200  198.529   9.8913 -0.6280670 14.20864 
1 1 1   -7  -24   19 o  336.898   13.376  1332.09  103.104  1332.09  103.104   0.0000   0.0000  336.898   13.376  ?   ?  0.000000 13.37647 
1 1 1   -7  -24   20 o  144.104   9.3052  241.808   30.576  241.808   30.576   0.0000   0.0000  144.104   9.3052  ?   ?  0.000000 9.305220 
1 1 1   -7  -24   21 o  147.398   6.5700  251.119   22.144  271.771   31.969  232.070   30.703  152.763   9.1711  141.026   9.5533 11.73730 13.24286 
1 1 1   -7  -24   22 o  161.579   6.8126  301.995   25.178  296.153   35.636  307.819   35.579  159.232   9.8100  162.413   9.5987 -3.181030 13.72479 
1 1 1   -7  -24   23 o   78.525   7.0483   71.851   12.553   84.247   18.128   60.431   17.400   84.555   9.5171   71.070   11.038 13.48536 14.57423 
1 1 1   -7  -24   24 o   61.295   12.509   45.875   16.981   0.0000   0.0000   45.875   16.981  ?   ?    61.295   12.509 0.000000 12.50862 
1 1 1   -7  -24   25 o  122.906   6.6493  175.315   18.665  159.664   25.773  192.576   27.066  116.439   9.7446  128.101   9.2797 -11.66167 13.45624 
1 1 1   -7  -24   26 o   85.794   6.7450   85.824   13.159   85.831   18.318   85.817   18.917   85.082   9.5566   84.975   9.8957 0.1073151 13.75699 
1 1 1   -7  -24   27 o   62.581   8.7724   46.724   12.240   47.318   17.482   46.154   17.143   61.773   12.767   61.022   12.669 0.7509842 17.98669 
1 1 1   -7  -24   28 o  133.986   10.458  214.847   31.868  214.847   31.868   0.0000   0.0000  133.986   10.458  ?   ?  0.000000 10.45792 
1 1 1   -7  -24   29 o  106.755   7.1681  134.089   17.441  133.153   25.884  134.867   23.603  104.619   10.955  105.881   9.8368 -1.261864 14.72295 
1 1 1   -7  -24   31 o   57.869   9.2786   41.310   11.893   40.609   18.293   41.824   15.653   55.018   14.355   56.804   12.371 -1.786385 18.95061 
1 1 1   -7  -24   32 o   24.065   9.9944   2.7950   9.0717   7.9254   14.625  -0.4132   11.565   31.689   12.873   24.710   10.793 6.979319 16.79877 
1 1 1   -7  -24   33 o   85.042   7.1665   87.217   13.841  101.437   19.942   73.997   19.227   89.872   9.8398   75.481   11.472 14.39089 15.11411 
1 1 1   -7  -24   34 o   87.521   11.324  100.541   22.189   0.0000   0.0000  100.541   22.189  ?   ?    87.521   11.324 0.000000 11.32439 
1 1 1   -7  -24   35 o   40.674   11.057   22.577   10.578   9.3317   13.950   40.492   16.224   30.915   12.567   52.985   13.362 -22.06956 18.34282 
1 1 1   -7  -24   36 o   28.556   10.744   9.5868   9.5573   15.226   15.007   5.7391   12.396   34.308   13.324   27.588   11.586 6.720308 17.65712 
1 1 1   -7  -24   37 o   43.850   11.492   27.476   11.689   34.295   16.833   21.125   16.245   46.511   14.354   37.650   14.040 8.860710 20.07920 
1 1 1   -7  -24   38 o   73.523   8.6397   70.659   14.284   86.511   20.717   56.292   19.722   77.228   12.099   58.901   14.663 18.32697 19.01024 
1 1 1   -7  -24   39 o   44.042   13.459   32.169   14.843   32.169   14.843   0.0000   0.0000   44.042   13.459  ?   ?  0.000000 13.45863 
1 1 1   -7  -24   40 o   71.328   13.709   83.442   21.602   83.442   21.602   0.0000   0.0000   71.328   13.709  ?   ?  0.000000 13.70899 
1 1 1   -7  -23    1 o  417.165   15.077  2006.83  143.952   0.0000   0.0000  2006.83  143.952  ?   ?   417.165   15.077 0.000000 15.07735 
1 1 1   -7  -23    2 o  565.708   13.667  3683.25  177.236  3803.88  252.019  3565.20  249.304  573.446   19.198  555.029   19.624 18.41669 27.45321 
1 1 1   -7  -23    3 o  347.980   13.516  1395.93  107.618  1395.93  107.618   0.0000   0.0000  347.980   13.516  ?   ?  0.000000 13.51632 
1 1 1   -7  -23    4 o  269.699   8.0072  835.802   49.451  927.058   71.217  750.836   68.719  283.758   10.969  255.230   11.777 28.52733 16.09349 
1 1 1   -7  -23    5 o  246.504   10.690  699.938   60.266   0.0000   0.0000  699.938   60.266  ?   ?   246.504   10.690 0.000000 10.69023 
1 1 1   -7  -23    6 o  217.819   7.2258  545.260   36.031  615.861   52.194  480.982   49.802  231.256   9.8680  204.228   10.674 27.02762 14.53686 
1 1 1   -7  -23    7 o  303.267   8.5811  1057.54   59.598  1131.25   85.503  987.889   83.116  313.212   11.930  292.587   12.420 20.62463 17.22148 
1 1 1   -7  -23    8 o  280.366   11.849  907.093   75.986  907.093   75.986   0.0000   0.0000  280.366   11.849  ?   ?  0.000000 11.84920 
1 1 1   -7  -23    9 o  532.869   18.710  3303.61  228.205  3303.61  228.205   0.0000   0.0000  532.869   18.710  ?   ?  0.000000 18.71030 
1 1 1   -7  -23   10 o  496.692   12.369  2846.75  140.839  2657.38  200.052  3032.83  198.311  477.663   18.303  510.903   16.955 -33.24081 24.94989 
1 1 1   -7  -23   11 o   87.374   6.3980   88.146   12.726   91.100   18.273   85.363   17.735   88.506   9.1374   85.638   9.1764 2.867958 12.94980 
1 1 1   -7  -23   12 o  211.626   7.1903  515.363   34.832  542.478   50.102  489.997   48.460  216.719   10.112  205.916   10.298 10.80313 14.43331 
1 1 1   -7  -23   13 o  126.036   8.8754  183.830   25.480   0.0000   0.0000  183.830   25.480  ?   ?   126.036   8.8754 0.000000 8.875421 
1 1 1   -7  -23   14 o  206.368   9.9887  492.509   47.115   0.0000   0.0000  492.509   47.115  ?   ?   206.368   9.9887 0.000000 9.988693 
1 1 1   -7  -23   15 o  218.163   7.2924  548.259   36.420  564.207   52.239  533.175   50.803  220.767   10.351  214.596   10.357 6.171646 14.64283 
1 1 1   -7  -23   16 o  189.693   6.8968  414.562   29.942  446.762   43.284  385.017   41.462  196.465   9.6399  182.289   9.9596 14.17670 13.86081 
1 1 1   -7  -23   17 o  206.989   7.1198  493.875   33.734  502.159   48.228  485.941   47.203  208.122   10.139  204.737   10.088 3.384689 14.30270 
1 1 1   -7  -23   18 o  230.758   7.4635  614.390   39.430  623.388   56.261  605.704   55.278  231.669   10.622  228.362   10.588 3.306854 14.99754 
1 1 1   -7  -23   19 o  212.813   7.2355  522.724   35.248  592.561   50.574  456.755   49.153  225.967   9.7862  198.041   10.868 27.92529 14.62501 
1 1 1   -7  -23   20 o   96.115   9.1181  107.903   19.850  107.903   19.850   0.0000   0.0000   96.115   9.1181  ?   ?  0.000000 9.118070 
1 1 1   -7  -23   21 o   65.632   10.941   51.451   15.882   51.451   15.882   0.0000   0.0000   65.632   10.941  ?   ?  0.000000 10.94051 
1 1 1   -7  -23   22 o   82.362   6.7647   78.793   12.660   64.991   18.577   90.761   17.299   73.800   11.343   88.086   8.6795 -14.28539 14.28269 
1 1 1   -7  -23   23 o  157.140   6.6334  285.506   23.842  285.736   33.812  285.278   33.624  156.506   9.4683  156.394   9.4222 0.1128235 13.35767 
1 1 1   -7  -23   24 o   28.002   10.084   7.7300   8.2667   1.1185   10.300   19.695   13.857   25.076   10.548   41.111   13.073 -16.03448 16.79825 
1 1 1   -7  -23   25 o   67.244   10.652   54.192   15.873   0.0000   0.0000   54.192   15.873  ?   ?    67.244   10.652 0.000000 10.65172 
1 1 1   -7  -23   26 o  126.100   6.6544  184.528   19.168  169.140   26.519  201.362   27.738  119.867   9.7344  130.996   9.2971 -11.12893 13.46085 
1 1 1   -7  -23   27 o  186.097   10.009  408.224   42.542  408.224   42.542   0.0000   0.0000  186.097   10.009  ?   ?  0.000000 10.00875 
1 1 1   -7  -23   28 o   41.787   11.533   21.479   11.410   24.118   18.029   19.716   14.736   45.044   14.956   40.966   13.518 4.078766 20.16035 
1 1 1   -7  -23   29 o   28.234   11.270   5.4058   11.000   0.0000   0.0000   5.4058   11.000  ?   ?    28.234   11.270 0.000000 11.26982 
1 1 1   -7  -23   30 o   34.922   10.924   14.766   9.7118   27.147   13.958   3.1451   13.522   46.196   12.759   28.934   12.123 17.26247 17.59986 
1 1 1   -7  -23   31 o   37.075   13.996   14.478   16.248   14.478   16.248   0.0000   0.0000   37.075   13.996  ?   ?  0.000000 13.99581 
1 1 1   -7  -23   32 o   53.585   9.6894   35.853   11.464   42.553   17.649   30.963   15.079   56.452   13.764   48.347   13.225 8.105350 19.08807 
1 1 1   -7  -23   33 o   45.624   14.188   28.340   16.408   28.340   16.408   0.0000   0.0000   45.624   14.188  ?   ?  0.000000 14.18774 
1 1 1   -7  -23   34 o   77.350   7.7497   73.004   13.557   79.039   20.093   67.960   18.368   77.756   11.629   72.119   11.496 5.636665 16.35174 
1 1 1   -7  -23   35 f   39.198   13.870   21.055   15.572   0.0000   0.0000   21.055   15.572  ?   ?    39.198   13.870 0.000000 13.87032 
1 1 1   -7  -23   36 o   34.789   11.119   16.355   10.014   14.233   13.259   19.172   15.279   33.560   12.649   37.261   13.666 -3.700481 18.62139 
1 1 1   -7  -23   37 o   46.506   11.215   30.208   11.816   46.500   17.032   15.088   16.408   55.945   13.447   34.465   13.762 21.48013 19.24089 
1 1 1   -7  -23   38 o   67.711   8.9381   59.866   13.535   82.113   19.649   39.774   18.673   76.517   11.562   49.126   15.111 27.39091 19.02687 
1 1 1   -7  -23   39 o   41.906   11.577   26.151   11.490   38.405   16.723   15.194   15.813   48.124   14.192   33.058   13.401 15.06583 19.51896 
1 1 1   -7  -23   40 o   46.347   13.656   36.144   15.491   36.144   15.491   0.0000   0.0000   46.347   13.656  ?   ?  0.000000 13.65637 
1 1 1   -7  -23   41 o   14.615   7.2741 -20.0524   9.6119 -20.0524   9.6119   0.0000   0.0000   14.615   7.2741  ?   ?  0.000000 7.274079 
1 1 1   -7  -22    1 o  407.617   14.806  1913.77  138.126   0.0000   0.0000  1913.77  138.126  ?   ?   407.617   14.806 0.000000 14.80630 
1 1 1   -7  -22    3 o  1060.09   24.234 13016.42  588.933 14174.85  834.202 11865.31  831.559  1100.86   33.093  1005.15   36.147 95.70380 49.00737 
1 1 1   -7  -22    4 o  173.595   9.2158  346.945   36.543   0.0000   0.0000  346.945   36.543  ?   ?   173.595   9.2158 0.000000 9.215796 
1 1 1   -7  -22    5 o  436.141   10.973  2187.11  109.619  2546.97  156.315  1838.90  153.767  470.145   14.521  399.024   16.848 71.12094 22.24192 
1 1 1   -7  -22    6 o  216.056   7.1961  536.278   35.593  627.954   51.573  452.903   49.183  233.617   9.6506  198.218   10.865 35.39900 14.53224 
1 1 1   -7  -22    7 o  284.312   8.2670  928.907   53.824  952.981   77.117  906.040   75.159  287.607   11.721  280.423   11.717 7.184235 16.57331 
1 1 1   -7  -22    8 o  340.821   9.2608  1335.65   72.289  1394.12  103.351  1279.65  101.148  347.682   12.990  333.036   13.275 14.64685 18.57305 
1 1 1   -7  -22    9 o  259.815   11.386  778.410   67.651  778.410   67.651   0.0000   0.0000  259.815   11.386  ?   ?  0.000000 11.38580 
1 1 1   -7  -22   10 o  164.691   9.6989  313.010   36.456  313.010   36.456   0.0000   0.0000  164.691   9.6989  ?   ?  0.000000 9.698913 
1 1 1   -7  -22   11 o  166.774   6.6019  319.866   25.191  363.584   36.917  281.772   34.460  177.574   9.0991  156.198   9.6711 21.37617 13.27870 
1 1 1   -7  -22   12 o  112.878   6.3164  146.766   16.280  172.261   24.226  125.773   21.983  122.073   8.7142  104.136   9.3064 17.93652 12.74939 
1 1 1   -7  -22   13 o  175.810   6.7543  355.635   27.172  377.705   39.230  335.284   37.671  180.865   9.4948  170.350   9.6862 10.51486 13.56367 
1 1 1   -7  -22   14 o   85.705   9.0600   85.518   17.531   0.0000   0.0000   85.518   17.531  ?   ?    85.705   9.0600 0.000000 9.060011 
1 1 1   -7  -22   15 f  306.821   12.242  1091.07   85.931   0.0000   0.0000  1091.07   85.931  ?   ?   306.821   12.242 0.000000 12.24159 
1 1 1   -7  -22   16 o  234.368   7.5148  632.758   40.323  667.653   57.793  599.657   56.288  240.182   10.522  227.535   10.822 12.64758 15.09400 
1 1 1   -7  -22   17 o  174.772   6.7117  351.863   26.841  375.357   38.457  329.547   37.480  180.111   9.3458  168.663   9.7348 11.44867 13.49483 
1 1 1   -7  -22   18 o   30.806   9.4913   10.945   7.3630   35.189   12.180  -3.0161   9.2430   54.307   10.157   21.494   9.5090 32.81287 13.91350 
1 1 1   -7  -22   19 o   45.581   8.4723   24.740   8.5272   12.959   12.868   33.965   11.386   35.664   12.610   53.390   9.6581 -17.72563 15.88352 
1 1 1   -7  -22   20 f  145.256   6.4125  243.405   21.300  222.937   30.633  262.565   29.638  138.415   9.7159  150.494   8.6268 -12.07936 12.99308 
1 1 1   -7  -22   21 o  166.905   9.6969  324.031   36.942  324.031   36.942   0.0000   0.0000  166.905   9.6969  ?   ?  0.000000 9.696861 
1 1 1   -7  -22   22 o   26.565   10.970   2.4651   10.843   2.4651   10.843   0.0000   0.0000   26.565   10.970  ?   ?  0.000000 10.96974 
1 1 1   -7  -22   23 o  113.064   6.4625  147.894   16.681  149.738   24.185  146.220   23.036  113.192   9.4054  111.924   9.0555 1.267715 13.05614 
1 1 1   -7  -22   24 o   62.137   7.4956   45.279   10.462   36.242   14.463   55.194   15.151   54.608   11.891   68.168   9.9916 -13.55973 15.53176 
1 1 1   -7  -22   25 o   80.191   7.1021   74.932   12.921   73.151   17.363   77.143   19.344   78.634   9.8470   80.553   10.743 -1.919006 14.57291 
1 1 1   -7  -22   27 o  240.877   7.7676  674.682   42.836  688.667   60.793  660.891   60.369  241.642   11.003  236.613   11.161 5.028503 15.67289 
1 1 1   -7  -22   28 o   96.692   10.142  111.199   22.148   0.0000   0.0000  111.199   22.148  ?   ?    96.692   10.142 0.000000 10.14245 
1 1 1   -7  -22   29 f  105.183   7.0082  129.347   16.802  125.879   25.731  131.926   22.185  102.246   11.158  105.470   9.2699 -3.223732 14.50662 
1 1 1   -7  -22   30 o   36.814   10.965   16.556   9.9434   15.226   14.263   17.815   13.869   37.194   13.263   38.940   13.121 -1.745522 18.65680 
1 1 1   -7  -22   31 o   49.461   10.384   30.496   11.398   39.458   17.629   24.060   14.941   55.076   13.950   43.622   13.534 11.45355 19.43639 
1 1 1   -7  -22   32 o  127.574   9.8980  198.269   28.721  198.269   28.721   0.0000   0.0000  127.574   9.8980  ?   ?  0.000000 9.898023 
1 1 1   -7  -22   33 o   51.333   10.614   33.592   12.077   43.255   16.990   23.720   17.172   57.022   13.250   42.744   14.598 14.27715 19.71471 
1 1 1   -7  -22   34 o   30.607   10.926   10.817   9.6812  -0.0002   12.629   26.234   15.076   25.799   11.274   43.984   13.587 -18.18530 17.65491 
1 1 1   -7  -22   35 o   53.112   10.411   36.690   12.223   20.203   17.698   51.729   16.902   39.395   14.661   61.949   12.335 -22.55405 19.16039 
1 1 1   -7  -22   36 o   40.718   13.017   23.316   13.723   0.0000   0.0000   23.316   13.723  ?   ?    40.718   13.017 0.000000 13.01703 
1 1 1   -7  -22   37 o   82.291   7.7548   84.422   14.457   71.849   20.017   98.133   20.902   71.361   12.701   85.604   10.898 -14.24356 16.73592 
1 1 1   -7  -22   38 o   35.193   11.600   17.284   10.852   12.236   15.728   21.871   14.991   32.640   13.315   38.478   13.610 -5.837215 19.04013 
1 1 1   -7  -22   39 o   34.221   11.638   16.713   10.912   6.5025   15.845   25.924   15.050   29.311   12.720   40.615   13.668 -11.30351 18.67146 
1 1 1   -7  -22   40 f   21.597   9.6455  -0.1844   9.7412  -2.5570   14.329   1.8542   13.282   24.221   11.158   25.256   11.273 -1.035280 15.86085 
1 1 1   -7  -22   41 o   25.710   11.580   2.0915   14.366   2.0915   14.366   0.0000   0.0000   25.710   11.580  ?   ?  0.000000 11.57956 
1 1 1   -7  -21    1 o  409.057   15.142  1926.42  141.743  1926.42  141.743   0.0000   0.0000  409.057   15.142  ?   ?  0.000000 15.14151 
1 1 1   -7  -21    2 o  522.597   18.089  3148.29  216.380   0.0000   0.0000  3148.29  216.380  ?   ?   522.597   18.089 0.000000 18.08866 
1 1 1   -7  -21    3 o  165.247   9.0706  314.306   34.229   0.0000   0.0000  314.306   34.229  ?   ?   165.247   9.0706 0.000000 9.070565 
1 1 1   -7  -21    4 o  313.833   8.7638  1131.13   62.989  1222.78   90.292  1044.24   87.915  326.030   12.102  301.190   12.762 24.83990 17.58725 
1 1 1   -7  -21    5 o  294.068   8.4076  993.157   56.620  1126.58   81.290  867.430   78.910  312.974   11.349  274.456   12.575 38.51813 16.93903 
1 1 1   -7  -21    6 o   71.902   6.5438   59.794   10.668   72.587   17.167   51.746   13.617   78.923   9.6917   66.516   9.1739 12.40731 13.34502 
1 1 1   -7  -21    7 o  535.525   13.037  3298.16  160.050  3434.68  227.468  3164.30  225.239  545.337   18.221  523.278   18.807 22.05914 26.18582 
1 1 1   -7  -21    8 o  171.452   6.6351  337.769   26.030  345.194   37.705  331.009   35.978  173.105   9.5384  169.522   9.2935 3.582687 13.31731 
1 1 1   -7  -21    9 o  285.746   8.2984  938.306   54.302  989.913   77.895  889.515   75.740  293.151   11.614  277.826   11.920 15.32523 16.64210 
1 1 1   -7  -21   10 o  250.928   11.191  725.757   64.214  725.757   64.214   0.0000   0.0000  250.928   11.191  ?   ?  0.000000 11.19118 
1 1 1   -7  -21   11 o  524.148   18.416  3188.16  220.935  3188.16  220.935   0.0000   0.0000  524.148   18.416  ?   ?  0.000000 18.41565 
1 1 1   -7  -21   12 o  309.411   8.6900  1101.34   61.578  1165.51   87.987  1039.74   86.208  317.770   12.100  300.027   12.562 17.74216 17.44186 
1 1 1   -7  -21   13 o  232.632   7.4347  622.422   39.598  725.299   57.167  527.538   54.902  250.817   9.9622  213.658   11.249 37.15956 15.02594 
1 1 1   -7  -21   14 o   78.794   6.7218   71.837   12.026   68.663   17.802   74.501   16.310   76.502   10.422   79.955   9.0576 -3.453194 13.80757 
1 1 1   -7  -21   15 o   51.007   10.046   31.023   11.329   0.0000   0.0000   31.023   11.329  ?   ?    51.007   10.046 0.000000 10.04618 
1 1 1   -7  -21   16 o  269.854   11.354  842.861   70.081   0.0000   0.0000  842.861   70.081  ?   ?   269.854   11.354 0.000000 11.35391 
1 1 1   -7  -21   17 f  424.128   10.884  2080.19  105.735  2174.13  150.380  1988.34  148.698  431.804   15.215  412.669   15.747 19.13510 21.89710 
1 1 1   -7  -21   18 o  107.021   6.3983  132.162   15.626  136.753   22.757  128.067   21.494  108.487   9.2380  104.994   9.0173 3.492424 12.90938 
1 1 1   -7  -21   19 o  220.509   7.2908  560.511   36.805  556.906   52.686  563.947   51.435  219.130   10.519  220.590   10.199 -1.460724 14.65137 
1 1 1   -7  -21   20 o  175.766   6.7795  356.237   27.266  381.038   39.248  333.101   37.906  181.284   9.4769  169.395   9.8033 11.88838 13.63514 
1 1 1   -7  -21   21 o  202.061   7.0750  471.142   32.722  453.105   46.655  488.604   45.905  197.396   10.346  205.154   9.7889 -7.757782 14.24316 
1 1 1   -7  -21   22 o  165.656   9.6937  319.221   36.652  319.221   36.652   0.0000   0.0000  165.656   9.6937  ?   ?  0.000000 9.693726 
1 1 1   -7  -21   23 f   70.128   10.755   58.503   16.739   58.503   16.739   0.0000   0.0000   70.128   10.755  ?   ?  0.000000 10.75453 
1 1 1   -7  -21   24 o  117.977   9.0075  162.333   24.177   0.0000   0.0000  162.333   24.177  ?   ?   117.977   9.0075 0.000000 9.007487 
1 1 1   -7  -21   25 f  183.035   10.005  391.308   41.823  391.308   41.823   0.0000   0.0000  183.035   10.005  ?   ?  0.000000 10.00536 
1 1 1   -7  -21   26 o   88.574   7.0894   91.306   14.275   93.157   19.830   89.315   20.566   88.847   9.9042   86.806   10.551 2.041512 14.47133 
1 1 1   -7  -21   27 o   67.745   11.787   55.514   17.641   0.0000   0.0000   55.514   17.641  ?   ?    67.745   11.787 0.000000 11.78740 
1 1 1   -7  -21   28 o  103.814   9.3709  127.024   22.062   0.0000   0.0000  127.024   22.062  ?   ?   103.814   9.3709 0.000000 9.370873 
1 1 1   -7  -21   29 o  160.377   6.7983  299.137   24.938  299.609   34.931  298.646   35.613  159.367   9.6058  159.010   9.8177 0.3571777 13.73529 
1 1 1   -7  -21   30 o  178.678   7.1495  372.918   29.226  380.763   42.318  365.765   40.410  178.723   10.373  175.335   10.096 3.388611 14.47564 
1 1 1   -7  -21   31 f   53.620   10.309   35.466   12.211   50.901   18.400   23.317   16.324   63.368   13.100   43.530   14.221 19.83791 19.33495 
1 1 1   -7  -21   32 o  136.132   7.0251  218.462   21.849  214.153   31.431  222.492   30.395  132.609   10.423  135.605   9.8444 -2.995544 14.33700 
1 1 1   -7  -21   33 f   84.350   11.599   89.682   21.836   89.682   21.836   0.0000   0.0000   84.350   11.599  ?   ?  0.000000 11.59926 
1 1 1   -7  -21   34 o  112.920   7.2822  152.560   18.750  154.043   26.880  151.154   26.168  110.838   10.712  109.962   10.509 0.8758392 15.00621 
1 1 1   -7  -21   35 o   68.074   8.3494   57.066   12.757   53.089   17.570   61.500   18.553   62.993   12.607   68.118   12.335 -5.125198 17.63781 
1 1 1   -7  -21   36 o   36.418   11.616   17.607   10.933   36.625   15.672  -0.4261   15.261   51.031   13.273   27.388   12.162 23.64330 18.00241 
1 1 1   -7  -21   37 o   61.279   13.326   53.623   18.186   0.0000   0.0000   53.623   18.186  ?   ?    61.279   13.326 0.000000 13.32610 
1 1 1   -7  -21   38 o   54.882   10.304   40.350   12.488   31.001   18.056   48.922   17.289   44.535   14.971   57.865   13.311 -13.32996 20.03277 
1 1 1   -7  -21   39 o   20.653   9.1971  -0.9834   8.7892  -6.4385   11.481   6.7386   13.660   21.001   9.7823   28.623   12.100 -7.621347 15.55937 
1 1 1   -7  -21   40 o   25.976   10.158   7.5671   8.7704 -24.3141   14.464   26.105   11.029   18.735   9.2535   42.346   11.194 -23.61033 14.52324 
1 1 1   -7  -21   41 o   14.150   6.9668 -14.2894   7.9813 -21.2449   10.994  -6.5384   11.606   15.936   7.9056   20.563   9.6608 -4.626981 12.48315 
1 1 1   -7  -20    1 o  494.601   12.235  2808.70  138.731  2814.42  197.556  2803.14  194.863  494.371   17.459  493.405   17.254 0.9664612 24.54636 
1 1 1   -7  -20    2 o  346.102   13.150  1377.73  104.141   0.0000   0.0000  1377.73  104.141  ?   ?   346.102   13.150 0.000000 13.14955 
1 1 1   -7  -20    3 o  463.968   16.387  2478.46  174.024   0.0000   0.0000  2478.46  174.024  ?   ?   463.968   16.387 0.000000 16.38716 
1 1 1   -7  -20    4 o  1069.02   35.031 13316.37  857.338   0.0000   0.0000 13316.37  857.338  ?   ?   1069.02   35.031 0.000000 35.03098 
1 1 1   -7  -20    5 o  316.262   8.8210  1148.57   63.891  1209.36   91.456  1090.61   89.294  324.256   12.326  307.868   12.679 16.38718 17.68302 
1 1 1   -7  -20    6 o  372.191   9.7895  1591.13   83.454  1792.72  119.213  1397.39  116.866  394.760   13.192  348.310   14.669 46.45013 19.72807 
1 1 1   -7  -20    7 o  661.194   15.636  5030.35  237.005  5277.54  336.274  4786.35  334.087  675.695   21.737  643.205   22.693 32.49030 31.42437 
1 1 1   -7  -20    8 o  259.827   7.8516  775.358   46.714  823.883   67.075  729.655   65.096  267.597   10.957  251.770   11.307 15.82664 15.74536 
1 1 1   -7  -20    9 o  250.134   7.7238  718.687   44.237  779.526   63.680  661.945   61.498  260.271   10.696  239.754   11.220 20.51779 15.50119 
1 1 1   -7  -20   10 o  384.952   10.064  1703.65   88.734  1828.48  126.590  1583.07  124.415  398.287   13.886  370.437   14.680 27.85046 20.20667 
1 1 1   -7  -20   11 o  438.158   15.916  2218.27  159.604  2218.27  159.604   0.0000   0.0000  438.158   15.916  ?   ?  0.000000 15.91612 
1 1 1   -7  -20   12 o  360.964   13.827  1504.53  114.201  1504.53  114.201   0.0000   0.0000  360.964   13.827  ?   ?  0.000000 13.82652 
1 1 1   -7  -20   13 o  124.923   6.2298  179.572   17.785  208.904   25.997  153.769   24.383  134.563   8.4704  115.272   9.3062 19.29050 12.58382 
1 1 1   -7  -20   14 o  252.858   7.7639  735.394   44.951  791.227   64.590  682.953   62.598  261.880   10.782  243.197   11.259 18.68341 15.58865 
1 1 1   -7  -20   15 o  242.318   7.5967  675.561   42.148  749.535   60.623  606.353   58.638  254.849   10.399  229.043   11.202 25.80618 15.28422 
1 1 1   -7  -20   16 o  142.607   9.0011  235.052   29.276   0.0000   0.0000  235.052   29.276  ?   ?   142.607   9.0011 0.000000 9.001149 
1 1 1   -7  -20   17 o  158.312   9.1828  289.727   33.184   0.0000   0.0000  289.727   33.184  ?   ?   158.312   9.1828 0.000000 9.182821 
1 1 1   -7  -20   18 o  403.738   10.480  1883.78   96.918  1950.45  137.821  1818.56  136.317  409.211   14.716  394.956   15.084 14.25537 21.07274 
1 1 1   -7  -20   19 o  138.081   6.4386  219.712   20.325  245.543   29.440  196.188   28.094  145.659   8.8585  130.040   9.4895 15.61920 12.98163 
1 1 1   -7  -20   20 o  187.647   6.8875  405.810   29.578  443.202   42.524  370.764   41.168  195.641   9.5099  178.783   10.086 16.85826 13.86207 
1 1 1   -7  -20   21 o   88.715   6.5617   91.086   13.250  115.191   19.504   70.423   18.058   99.515   8.6346   77.287   10.460 22.22789 13.56359 
1 1 1   -7  -20   22 o  124.276   6.2492  178.248   17.747  190.105   25.642  167.347   24.586  127.936   8.7966  119.957   9.0063 7.978706 12.58946 
1 1 1   -7  -20   24 o  395.096   15.025  1846.59  135.839  1846.59  135.839   0.0000   0.0000  395.096   15.025  ?   ?  0.000000 15.02502 
1 1 1   -7  -20   25 o  172.281   6.7970  343.038   26.792  367.246   38.485  320.275   37.320  177.581   9.4881  165.694   9.8698 11.88727 13.69076 
1 1 1   -7  -20   26 o  179.759   6.9586  373.870   28.622  346.543   40.226  401.891   40.733  172.113   10.241  185.611   9.6056 -13.49771 14.04109 
1 1 1   -7  -20   27 o   91.090   9.5160   97.707   19.579   0.0000   0.0000   97.707   19.579  ?   ?    91.090   9.5160 0.000000 9.516026 
1 1 1   -7  -20   28 o  112.921   9.2635  149.704   23.769   0.0000   0.0000  149.704   23.769  ?   ?   112.921   9.2635 0.000000 9.263491 
1 1 1   -7  -20   29 o   97.944   6.9299  111.809   15.459  106.461   21.550  117.481   22.190   94.688   10.083   99.592   9.8481 -4.904335 14.09416 
1 1 1   -7  -20   30 o  116.305   6.6773  157.620   17.728  121.483   24.473  197.522   25.716  100.698   10.769  129.531   8.7111 -28.83344 13.85082 
1 1 1   -7  -20   31 o   60.171   9.4992   43.825   12.669   61.615   18.960   29.476   17.028   70.549   12.162   48.335   14.338 22.21384 18.80128 
1 1 1   -7  -20   32 f  162.139   7.0568  308.902   26.167  306.675   37.845  310.942   36.220  159.277   10.422  160.811   9.8726 -1.533173 14.35562 
1 1 1   -7  -20   33 o   84.623   7.9173   85.634   15.181   74.037   21.981   96.210   20.991   75.999   13.089   88.370   10.571 -12.37125 16.82454 
1 1 1   -7  -20   34 o   50.236   14.699   34.226   18.000   34.226   18.000   0.0000   0.0000   50.236   14.699  ?   ?  0.000000 14.69896 
1 1 1   -7  -20   35 o   30.135   11.355   9.4981   10.685   17.043   15.389   2.4764   14.847   37.520   13.723   28.911   12.429 8.608490 18.51442 
1 1 1   -7  -20   36 o   70.868   8.1297   61.849   12.969   89.411   19.821   41.215   17.149   83.488   10.594   54.258   13.767 29.22984 17.37186 
1 1 1   -7  -20   37 o   41.013   10.288   22.332   9.6544   17.348   13.883   27.000   13.435   36.331   13.070   43.903   12.657 -7.572109 18.19357 
1 1 1   -7  -20   38 o   57.983   12.240   46.996   15.758   0.0000   0.0000   46.996   15.758  ?   ?    57.983   12.240 0.000000 12.23986 
1 1 1   -7  -20   39 o   41.688   10.748   23.976   10.337   20.603   16.449   26.177   13.290   37.828   14.124   42.336   12.693 -4.508278 18.98892 
1 1 1   -7  -20   40 o   37.908   11.184   20.621   10.384   23.089   14.605   18.098   14.766   38.737   13.453   35.313   13.340 3.424030 18.94547 
1 1 1   -7  -20   41 o   60.143   8.3862   47.516   11.248   42.118   14.791   54.921   17.323   52.632   12.454   59.708   13.024 -7.075890 18.01987 
1 1 1   -7  -20   42 o   24.270   9.4584   6.5781   7.5830   5.2571   9.8752   8.4764   11.838   24.728   10.360   27.751   11.461 -3.023361 15.44978 
1 1 1   -7  -19    1 o  419.289   15.125  2022.23  145.139   0.0000   0.0000  2022.23  145.139  ?   ?   419.289   15.125 0.000000 15.12457 
1 1 1   -7  -19    2 o  340.162   9.2561  1328.43   72.113  1358.60  103.160  1299.59  100.845  343.733   13.116  336.174   13.111 7.559204 18.54478 
1 1 1   -7  -19    3 o  702.122   16.546  5666.75  266.321  5668.83  377.980  5664.71  375.302  700.837   23.560  700.614   23.400 0.2227173 33.20567 
1 1 1   -7  -19    4 f  473.010   16.647  2575.42  180.230   0.0000   0.0000  2575.42  180.230  ?   ?   473.010   16.647 0.000000 16.64693 
1 1 1   -7  -19    5 o  555.659   19.053  3557.84  242.337   0.0000   0.0000  3557.84  242.337  ?   ?   555.659   19.053 0.000000 19.05263 
1 1 1   -7  -19    6 o  319.519   8.8314  1172.21   64.626  1361.61   92.564  992.080   90.270  344.172   11.749  293.568   13.449 50.60416 17.85822 
1 1 1   -7  -19    7 o  567.886   13.697  3705.68  178.319  3837.56  253.241  3575.98  251.135  576.905   19.175  556.780   19.707 20.12469 27.49592 
1 1 1   -7  -19    8 o   30.489   8.8838   10.861   6.5871   20.838   10.604   4.5919   8.4053   41.840   10.936   25.622   9.9656 16.21833 14.79547 
1 1 1   -7  -19    9 f  129.380   6.3804  192.461   18.866  215.309   28.015  173.503   25.519  136.672   8.9916  122.611   9.1448 14.06144 12.82486 
1 1 1   -7  -19   10 o  804.611   18.688  7468.05  344.705  8032.54  488.529  6908.35  486.451  831.755   25.652  770.524   27.584 61.23187 37.66796 
1 1 1   -7  -19   11 o  153.300   6.5181  270.101   22.854  296.234   33.534  247.435   31.231  160.358   9.1602  146.492   9.3486 13.86612 13.08831 
1 1 1   -7  -19   12 o  250.753   11.175  724.410   64.074  724.410   64.074   0.0000   0.0000  250.753   11.175  ?   ?  0.000000 11.17453 
1 1 1   -7  -19   13 o  125.540   9.1662  182.060   26.198  182.060   26.198   0.0000   0.0000  125.540   9.1662  ?   ?  0.000000 9.166158 
1 1 1   -7  -19   14 o  329.052   9.0322  1245.57   68.069  1379.78   97.272  1116.80   95.286  345.817   12.289  310.875   13.402 34.94186 18.18351 
1 1 1   -7  -19   15 o  389.622   10.142  1748.55   90.509  1965.82  129.022  1538.03  126.999  412.330   13.669  364.265   15.242 48.06470 20.47319 
1 1 1   -7  -19   16 o  314.445   8.7805  1138.37   63.232  1252.52   90.441  1029.22   88.440  329.224   12.003  298.188   12.969 31.03638 17.67110 
1 1 1   -7  -19   17 o  262.934   11.185  799.231   67.263   0.0000   0.0000  799.231   67.263  ?   ?   262.934   11.185 0.000000 11.18468 
1 1 1   -7  -19   18 o  240.108   10.665  666.757   58.555   0.0000   0.0000  666.757   58.555  ?   ?   240.108   10.665 0.000000 10.66453 
1 1 1   -7  -19   19 o  415.482   10.741  1995.77  102.222  1955.45  145.224  2035.36  143.912  409.367   15.503  417.871   15.048 -8.504150 21.60481 
1 1 1   -7  -19   20 o  180.389   6.8028  374.848   28.081  397.859   40.382  353.301   39.076  185.416   9.5325  174.648   9.7992 10.76822 13.67088 
1 1 1   -7  -19   21 o  217.361   7.2566  544.684   36.108  547.352   51.549  542.114   50.595  217.242   10.381  216.232   10.236 1.009308 14.57849 
1 1 1   -7  -19   22 o  121.118   6.3809  169.300   17.654  193.132   25.643  147.825   24.342  129.024   8.7210  112.661   9.5139 16.36283 12.90616 
1 1 1   -7  -19   23 o  276.284   8.1753  882.334   51.723  1011.47   73.990  758.917   72.332  294.858   10.965  254.805   12.420 40.05264 16.56806 
1 1 1   -7  -19   24 o  206.664   10.343  497.310   48.847  497.310   48.847   0.0000   0.0000  206.664   10.343  ?   ?  0.000000 10.34321 
1 1 1   -7  -19   25 o  250.088   11.249  730.726   64.329  730.726   64.329   0.0000   0.0000  250.088   11.249  ?   ?  0.000000 11.24927 
1 1 1   -7  -19   26 o   28.468   10.334   7.8167   8.7044   0.0000   0.0000   7.8167   8.7044  ?   ?    28.468   10.334 0.000000 10.33437 
1 1 1   -7  -19   27 o  216.392   7.3791  542.296   36.552  551.712   52.016  533.111   51.374  217.138   10.481  213.416   10.533 3.721848 14.85903 
1 1 1   -7  -19   28 o  123.494   6.6158  176.769   18.661  159.665   25.854  195.370   26.963  116.577   9.7638  129.210   9.1622 -12.63290 13.38950 
1 1 1   -7  -19   29 o   66.993   11.797   54.441   17.457   0.0000   0.0000   54.441   17.457  ?   ?    66.993   11.797 0.000000 11.79731 
1 1 1   -7  -19   30 o  119.403   6.8169  165.956   18.582  129.193   25.871  205.136   26.708  103.974   11.021  132.124   8.8690 -28.14948 14.14677 
1 1 1   -7  -19   31 o   34.550   9.3382   14.549   7.5710   30.983   9.1357 -21.4874   13.528   50.855   8.1083   19.852   9.6180 31.00341 12.57979 
1 1 1   -7  -19   32 o   90.546   7.6020   96.843   15.634   89.202   23.390  103.014   21.019   84.847   12.391   92.399   10.087 -7.551979 15.97730 
1 1 1   -7  -19   33 f   63.828   8.4376   49.122   12.044   56.830   17.334   41.929   16.747   67.353   11.648   57.056   13.083 10.29751 17.51685 
1 1 1   -7  -19   34 o   97.630   7.5130  113.645   16.686  128.347   24.170  100.258   23.064  101.990   10.487   89.387   11.523 12.60271 15.58047 
1 1 1   -7  -19   35 o   94.611   11.164  113.084   23.748  113.084   23.748   0.0000   0.0000   94.611   11.164  ?   ?  0.000000 11.16425 
1 1 1   -7  -19   36 o   47.476   10.159   29.010   10.723   40.371   14.616   15.769   15.780   55.233   11.895   36.613   13.799 18.62012 18.21822 
1 1 1   -7  -19   37 o   37.088   11.553   18.283   10.874   40.374   15.780  -1.6922   15.006   54.002   12.920   26.725   11.951 27.27617 17.60028 
1 1 1   -7  -19   38 o   57.565   9.7432   43.055   12.399   49.386   18.030   37.374   17.079   58.555   13.680   50.298   14.196 8.257626 19.71466 
1 1 1   -7  -19   39 o   21.027   9.9128  -9.6393   12.406   0.0000   0.0000  -9.6393   12.406  ?   ?    21.027   9.9128 0.000000 9.912755 
1 1 1   -7  -19   40 f   15.513   7.4100  -8.3467   7.3913 -22.8835   9.0849   20.113   12.712   13.708   6.8607   37.262   12.562 -23.55451 14.31305 
1 1 1   -7  -19   41 o   59.913   8.1892   46.554   10.954   61.115   14.384   26.450   16.901   67.396   9.5792   40.121   14.422 27.27511 17.31348 
1 1 1   -7  -19   42 o   46.272   8.6561   28.639   8.8445   20.336   12.574   36.771   12.443   36.305   12.489   50.386   11.075 -14.08069 16.69222 
1 1 1   -7  -18    2 o  276.113   8.2082  875.166   51.898  768.033   74.480  976.275   72.356  258.362   12.613  291.488   10.847 -33.12628 16.63585 
1 1 1   -7  -18    3 o  311.647   8.8241  1114.95   62.979  978.803   90.132  1244.85   88.037  291.662   13.517  329.135   11.686 -37.47308 17.86849 
1 1 1   -7  -18    4 o  521.671   12.837  3124.30  153.521  2948.22  218.303  3296.60  215.940  505.945   18.855  535.199   17.624 -29.25424 25.80914 
1 1 1   -7  -18    5 o  506.839   12.542  2949.16  145.728  2747.18  207.206  3146.86  204.993  488.368   18.542  522.916   17.124 -34.54800 25.23897 
1 1 1   -7  -18    6 o  261.593   11.062  786.788   66.186   0.0000   0.0000  786.788   66.186  ?   ?   261.593   11.062 0.000000 11.06169 
1 1 1   -7  -18    7 o  1318.40   43.111 20362.82  1301.22   0.0000   0.0000 20362.82  1301.22  ?   ?   1318.40   43.111 0.000000 43.11097 
1 1 1   -7  -18    8 o  406.473   10.482  1897.61   97.594  1991.05  139.044  1806.88  137.017  415.979   14.603  396.194   15.113 19.78534 21.01613 
1 1 1   -7  -18    9 o  694.852   16.496  5554.69  262.766  5042.90  372.510  6061.54  370.710  660.116   24.659  724.408   22.350 -64.29144 33.28057 
1 1 1   -7  -18   10 o  339.097   9.2217  1320.69   71.619  1414.70  102.326  1230.40  100.276  350.652   12.751  326.914   13.409 23.73813 18.50327 
1 1 1   -7  -18   11 o  240.819   7.5855  666.064   41.824  720.047   60.208  615.719   58.144  250.176   10.522  231.267   10.999 18.90987 15.22073 
1 1 1   -7  -18   12 o  609.627   14.514  4278.25  202.833  4779.79  287.866  3783.73  285.844  642.957   19.553  571.352   21.864 71.60468 29.33175 
1 1 1   -7  -18   13 o  403.279   14.922  1876.90  137.717  1876.90  137.717   0.0000   0.0000  403.279   14.922  ?   ?  0.000000 14.92219 
1 1 1   -7  -18   14 o  653.700   22.298  4975.62  333.663  4975.62  333.663   0.0000   0.0000  653.700   22.298  ?   ?  0.000000 22.29804 
1 1 1   -7  -18   15 o  260.607   7.8662  780.867   46.941  888.518   67.469  679.869   65.351  277.669   10.619  242.672   11.782 34.99718 15.86147 
1 1 1   -7  -18   16 o  287.793   8.3148  952.847   54.800  1065.80   78.548  845.736   76.490  303.928   11.293  270.505   12.367 33.42340 16.74789 
1 1 1   -7  -18   17 o  246.816   7.6511  700.882   43.238  814.822   62.227  594.511   60.124  265.763   10.233  226.722   11.607 39.04118 15.47330 
1 1 1   -7  -18   18 o  187.340   9.5455  405.332   40.860   0.0000   0.0000  405.332   40.860  ?   ?   187.340   9.5455 0.000000 9.545521 
1 1 1   -7  -18   19 o  328.866   12.832  1254.32   96.553   0.0000   0.0000  1254.32   96.553  ?   ?   328.866   12.832 0.000000 12.83163 
1 1 1   -7  -18   20 o  100.262   6.3656  116.014   14.556  120.462   21.287  112.108   19.948  101.803   9.2210   98.220   8.9578 3.582802 12.85570 
1 1 1   -7  -18   21 o  152.019   6.4879  266.253   22.558  252.358   32.265  279.541   31.551  147.536   9.5916  155.430   8.8920 -7.893341 13.07923 
1 1 1   -7  -18   22 o  189.665   6.9169  414.682   30.024  436.342   43.124  394.306   41.827  194.031   9.7261  184.380   9.9322 9.651062 13.90132 
1 1 1   -7  -18   23 o  234.976   10.869  641.971   58.391  641.971   58.391   0.0000   0.0000  234.976   10.869  ?   ?  0.000000 10.86925 
1 1 1   -7  -18   24 o  142.009   6.4990  232.768   21.101  229.611   30.445  235.686   29.273  140.486   9.5094  142.447   9.0103 -1.960709 13.10019 
1 1 1   -7  -18   26 o   71.997   10.587   61.561   16.952   61.561   16.952   0.0000   0.0000   71.997   10.587  ?   ?  0.000000 10.58683 
1 1 1   -7  -18   27 o   52.011   8.2198   32.072   9.4753   17.093   14.018   44.673   12.857   39.221   13.191   61.323   9.4490 -22.10145 16.22624 
1 1 1   -7  -18   28 o  150.179   6.6254  261.028   22.754  298.089   32.820  226.730   31.573  159.877   8.9911  139.082   9.9685 20.79501 13.42425 
1 1 1   -7  -18   29 o   58.745   8.4793   40.908   11.089   25.452   14.303   64.195   17.557   45.745   13.018   73.272   10.774 -27.52710 16.89815 
1 1 1   -7  -18   30 o  125.178   9.7663  184.754   27.804   0.0000   0.0000  184.754   27.804  ?   ?   125.178   9.7663 0.000000 9.766257 
1 1 1   -7  -18   31 o   74.120   7.3137   64.545   12.265   70.892   16.366   56.412   18.526   77.112   9.4557   67.718   12.390 9.394096 15.58625 
1 1 1   -7  -18   32 o   87.331   6.7926   89.403   13.492   83.562   18.949   95.410   19.216   83.291   10.132   89.306   9.5331 -6.015244 13.91182 
1 1 1   -7  -18   33 o  141.424   6.9964  234.951   22.613  249.286   33.111  222.422   30.956  143.824   10.107  135.885   10.008 7.939194 14.22311 
1 1 1   -7  -18   34 o  110.839   7.2055  145.440   18.209  151.317   26.501  140.184   25.063  111.113   10.529  107.039   10.343 4.074242 14.75940 
1 1 1   -7  -18   35 o   62.281   9.3277   47.881   12.908   37.282   18.757   57.416   17.792   52.338   14.913   66.845   12.054 -14.50721 19.17490 
1 1 1   -7  -18   36 o   96.440   11.098  118.056   24.090  118.056   24.090   0.0000   0.0000   96.440   11.098  ?   ?  0.000000 11.09843 
1 1 1   -7  -18   37 o   34.376   11.469   15.060   10.598  -4.1354   15.547   31.726   14.486   26.372   11.946   48.056   12.886 -21.68353 17.57126 
1 1 1   -7  -18   38 o   88.017   7.5176   94.932   15.024  107.251   21.467   83.107   21.033   90.938   10.489   78.541   12.067 12.39640 15.98873 
1 1 1   -7  -18   39 o   36.393   13.467   17.738   14.894   0.0000   0.0000   17.738   14.894  ?   ?    36.393   13.467 0.000000 13.46747 
1 1 1   -7  -18   40 o   55.555   13.665   45.912   17.281   0.0000   0.0000   45.912   17.281  ?   ?    55.555   13.665 0.000000 13.66469 
1 1 1   -7  -18   41 o   43.357   9.8722   25.730   9.5918   25.760   12.314   25.683   15.296   41.700   12.145   40.482   13.778 1.217678 18.36716 
1 1 1   -7  -18   42 o   32.385   10.016   14.663   8.1896   21.209   10.620   5.0602   12.863   37.944   11.340   26.709   11.526 11.23430 16.16893 
1 1 1   -7  -17    1 o  673.425   22.742  5226.49  350.585  5226.49  350.585   0.0000   0.0000  673.425   22.742  ?   ?  0.000000 22.74199 
1 1 1   -7  -17    2 o  146.572   9.2384  247.401   30.884  247.401   30.884   0.0000   0.0000  146.572   9.2384  ?   ?  0.000000 9.238358 
1 1 1   -7  -17    3 o  396.509   10.428  1805.01   94.708  1563.48  135.065  2038.65  132.839  368.577   16.023  421.165   13.777 -52.58887 21.13191 
1 1 1   -7  -17    4 o  728.391   17.056  6096.88  284.799  6266.15  404.094  5929.82  401.452  737.137   23.945  716.965   24.461 20.17175 34.22995 
1 1 1   -7  -17    5 o   46.955   6.9800   25.835   7.2852   28.674   10.284   22.976   10.322   49.168   9.4670   43.872   10.419 5.295811 14.07768 
1 1 1   -7  -17    6 o  781.283   18.180  7018.62  325.612  7269.93  461.720  6769.99  459.261  793.561   25.413  765.586   26.206 27.97437 36.50487 
1 1 1   -7  -17    7 o  938.388   30.776 10200.29  661.151   0.0000   0.0000 10200.29  661.151  ?   ?   938.388   30.776 0.000000 30.77563 
1 1 1   -7  -17    8 o  755.229   25.077  6589.10  433.563   0.0000   0.0000  6589.10  433.563  ?   ?   755.229   25.077 0.000000 25.07710 
1 1 1   -7  -17    9 o  480.718   11.892  2653.19  131.050  2869.28  186.395  2441.96  184.288  499.284   16.307  460.414   17.492 38.87000 23.91414 
1 1 1   -7  -17   10 o  368.141   9.8121  1556.50   82.735  1464.47  117.928  1645.70  116.104  356.667   14.453  378.236   13.411 -21.56845 19.71676 
1 1 1   -7  -17   11 o  408.794   10.568  1919.91   98.951  1852.55  140.779  1985.68  139.111  401.038   15.341  415.309   14.634 -14.27023 21.20160 
1 1 1   -7  -17   12 o  366.901   9.7181  1546.56   81.667  1656.18  116.434  1440.41  114.577  379.305   13.411  353.611   14.163 25.69397 19.50524 
1 1 1   -7  -17   13 o  978.481   22.550 11086.89  505.832 11710.16  716.313 10466.95  714.401  1000.47   31.270  944.708   33.038 55.76349 45.49007 
1 1 1   -7  -17   14 o  166.458   9.5687  319.357   36.360  319.357   36.360   0.0000   0.0000  166.458   9.5687  ?   ?  0.000000 9.568678 
1 1 1   -7  -17   15 o   96.470   9.7124  108.046   21.187  108.046   21.187   0.0000   0.0000   96.470   9.7124  ?   ?  0.000000 9.712410 
1 1 1   -7  -17   16 o  421.530   10.714  2046.32  103.452  2454.79  147.363  1649.38  145.267  460.975   13.961  377.072   16.848 83.90256 21.88044 
1 1 1   -7  -17   17 o  275.905   8.1204  875.715   51.305  977.247   73.543  779.454   71.609  291.038   11.043  259.704   12.061 31.33420 16.35257 
1 1 1   -7  -17   18 o  232.416   7.4456  621.468   39.619  688.057   57.003  559.242   55.104  244.176   10.206  219.971   10.962 24.20444 14.97759 
1 1 1   -7  -17   19 o  254.021   10.962  745.985   63.684   0.0000   0.0000  745.985   63.684  ?   ?   254.021   10.962 0.000000 10.96195 
1 1 1   -7  -17   20 o  300.495   12.081  1046.31   83.050   0.0000   0.0000  1046.31   83.050  ?   ?   300.495   12.081 0.000000 12.08068 
1 1 1   -7  -17   21 o  159.776   6.5477  294.004   23.932  280.905   34.244  306.510   33.460  155.735   9.6390  162.808   9.0000 -7.073212 13.18755 
1 1 1   -7  -17   22 o  111.799   9.3011  145.268   23.622  145.268   23.622   0.0000   0.0000  111.799   9.3011  ?   ?  0.000000 9.301120 
1 1 1   -7  -17   23 o  204.826   7.1065  483.757   33.318  508.581   47.824  460.346   46.444  209.422   9.9903  199.170   10.206 10.25241 14.28175 
1 1 1   -7  -17   24 o  267.059   11.370  830.270   69.451   0.0000   0.0000  830.270   69.451  ?   ?   267.059   11.370 0.000000 11.37014 
1 1 1   -7  -17   25 f  126.994   6.3711  186.211   18.489  200.243   27.088  173.973   25.298  131.230   9.0599  122.271   9.0902 8.958977 12.83406 
1 1 1   -7  -17   26 o  215.627   10.522  541.861   51.854  541.861   51.854   0.0000   0.0000  215.627   10.522  ?   ?  0.000000 10.52180 
1 1 1   -7  -17   27 o  200.185   10.264  467.495   46.947  467.495   46.947   0.0000   0.0000  200.185   10.264  ?   ?  0.000000 10.26421 
1 1 1   -7  -17   28 o   79.293   6.7927   73.128   12.229   71.378   17.951   74.643   16.704   77.591   10.350   79.615   9.3288 -2.023338 13.93380 
1 1 1   -7  -17   29 o   80.076   6.5981   74.577   12.005   75.607   17.063   73.568   16.893   80.026   9.4853   78.913   9.5309 1.112122 13.44654 
1 1 1   -7  -17   30 o   72.191   7.3672   61.042   12.021   80.759   17.215   42.277   16.795   82.691   9.2390   58.624   12.852 24.06745 15.82812 
1 1 1   -7  -17   31 o   80.488   10.887   77.801   19.574   0.0000   0.0000   77.801   19.574  ?   ?    80.488   10.887 0.000000 10.88740 
1 1 1   -7  -17   32 o  129.851   6.6966  196.607   19.867  184.887   27.630  209.151   28.586  124.734   9.7399  132.843   9.4484 -8.109634 13.56973 
1 1 1   -7  -17   33 o  133.656   6.6713  209.033   20.376  212.847   28.509  205.049   29.134  133.564   9.3705  130.854   9.7828 2.710327 13.54659 
1 1 1   -7  -17   34 o   44.852   14.607   25.432   17.229   25.432   17.229   0.0000   0.0000   44.852   14.607  ?   ?  0.000000 14.60710 
1 1 1   -7  -17   35 o   64.425   8.5703   50.458   12.344   42.961   19.116   55.820   16.166   56.570   14.632   66.686   10.955 -10.11617 18.27816 
1 1 1   -7  -17   36 o   26.450   10.337   6.0238   9.0768   7.5542   12.078   4.0381   13.758   29.824   11.841   29.017   12.198 0.8065434 16.99947 
1 1 1   -7  -17   37 o   71.383   12.034   66.895   18.994   66.895   18.994   0.0000   0.0000   71.383   12.034  ?   ?  0.000000 12.03428 
1 1 1   -7  -17   38 o   39.956   9.9281   20.868   9.0537   27.032   11.433   10.505   14.826   44.961   11.148   32.543   13.052 12.41808 17.16484 
1 1 1   -7  -17   39 o   57.635   8.4621   41.920   10.848   41.058   14.175   43.138   16.853   54.914   11.623   54.820   13.501 0.9392166E-01 17.81454 
1 1 1   -7  -17   40 o   35.368   13.209   16.567   14.389   0.0000   0.0000   16.567   14.389  ?   ?    35.368   13.209 0.000000 13.20872 
1 1 1   -7  -17   41 o   36.392   13.406   19.140   14.728   0.0000   0.0000   19.140   14.728  ?   ?    36.392   13.406 0.000000 13.40568 
1 1 1   -7  -17   42 o   54.927   11.984   44.141   14.664   44.141   14.664   0.0000   0.0000   54.927   11.984  ?   ?  0.000000 11.98358 
1 1 1   -7  -17   43 o   29.123   9.9424   11.425   7.9654   7.8878   10.483   16.256   12.252   27.071   10.934   33.484   12.245 -6.412575 16.41598 
1 1 1   -7  -16    1 o  814.065   19.101  7619.80  356.466  7022.76  505.585  8209.96  502.667  779.560   28.338  843.483   26.027 -63.92230 38.47658 
1 1 1   -7  -16    2 o  600.968   20.586  4159.38  283.198  4159.38  283.198   0.0000   0.0000  600.968   20.586  ?   ?  0.000000 20.58644 
1 1 1   -7  -16    3 o  531.199   18.540  3247.48  225.422  3247.48  225.422   0.0000   0.0000  531.199   18.540  ?   ?  0.000000 18.53983 
1 1 1   -7  -16    4 o  214.956   7.2255  530.452   35.555  502.109   51.099  557.052   49.503  208.924   10.705  220.144   9.8339 -11.21921 14.53597 
1 1 1   -7  -16    5 o  560.294   13.572  3603.93  174.320  3593.28  247.757  3614.36  245.313  558.682   19.374  560.352   19.125 -1.669800 27.22330 
1 1 1   -7  -16    6 o  918.468   21.264  9707.55  447.732  9374.84  634.429 10037.67  631.956  900.138   30.790  931.771   29.623 -31.63306 42.72672 
1 1 1   -7  -16    7 o  535.685   13.043  3294.30  160.175  3369.79  227.710  3220.36  225.351  541.064   18.385  528.890   18.615 12.17450 26.16380 
1 1 1   -7  -16    8 f  786.297   26.019  7140.77  468.364   0.0000   0.0000  7140.77  468.364  ?   ?   786.297   26.019 0.000000 26.01936 
1 1 1   -7  -16    9 o  167.399   9.1299  322.431   34.904   0.0000   0.0000  322.431   34.904  ?   ?   167.399   9.1299 0.000000 9.129889 
1 1 1   -7  -16   10 o  758.359   17.777  6615.67  309.047  6436.21  438.018  6793.57  436.105  746.132   25.646  766.791   24.842 -20.65833 35.70518 
1 1 1   -7  -16   11 o  586.484   14.193  3952.70  190.822  3580.35  270.731  4320.30  269.002  556.898   21.245  612.206   19.191 -55.30798 28.62949 
1 1 1   -7  -16   12 o  894.887   20.775  9236.65  426.196  8920.48  603.644  9550.92  601.823  875.951   30.106  906.874   28.986 -30.92212 41.79126 
1 1 1   -7  -16   13 o  226.176   7.3576  587.516   38.098  594.178   54.707  581.243   53.088  227.224   10.531  224.749   10.331 2.475006 14.75276 
1 1 1   -7  -16   14 f  219.611   7.2660  554.011   36.530  636.272   52.836  478.676   50.563  235.171   9.8220  203.823   10.860 31.34787 14.64315 
1 1 1   -7  -16   15 o  610.204   20.930  4319.92  292.343  4319.92  292.343   0.0000   0.0000  610.204   20.930  ?   ?  0.000000 20.92967 
1 1 1   -7  -16   16 o  469.799   16.804  2554.94  180.690  2554.94  180.690   0.0000   0.0000  469.799   16.804  ?   ?  0.000000 16.80436 
1 1 1   -7  -16   17 o   77.743   6.3072   69.833   11.144   91.228   16.602   52.285   15.035   88.722   8.2574   66.661   10.159 22.06008 13.09186 
1 1 1   -7  -16   18 o  200.312   6.9589  461.444   31.907  498.380   45.991  427.169   44.303  207.873   9.6776  192.362   10.082 15.51100 13.97485 
1 1 1   -7  -16   19 o  118.307   9.3473  162.131   25.145  162.131   25.145   0.0000   0.0000  118.307   9.3473  ?   ?  0.000000 9.347256 
1 1 1   -7  -16   20 o  112.895   8.6707  147.584   22.269   0.0000   0.0000  147.584   22.269  ?   ?   112.895   8.6707 0.000000 8.670749 
1 1 1   -7  -16   22 o  270.386   8.0753  842.815   49.999  843.411   71.307  842.238   70.125  269.674   11.561  269.537   11.375 0.1376648 16.21856 
1 1 1   -7  -16   23 o  327.674   9.0590  1240.43   67.984  1366.80   96.933  1118.10   95.373  342.830   12.354  309.607   13.470 33.22311 18.27703 
1 1 1   -7  -16   24 o  254.332   7.8364  746.648   45.635  773.868   65.273  720.622   63.826  258.044   11.060  248.944   11.213 9.099640 15.74950 
1 1 1   -7  -16   25 o  295.267   8.5317  1008.22   57.689  1032.22   82.293  985.030   80.894  297.446   12.094  290.523   12.173 6.923218 17.15934 
1 1 1   -7  -16   26 o  191.020   6.9407  421.263   30.343  469.390   43.786  376.796   42.088  201.027   9.5284  179.870   10.249 21.15633 13.99436 
1 1 1   -7  -16   27 o  320.644   12.976  1206.80   95.186  1206.80   95.186   0.0000   0.0000  320.644   12.976  ?   ?  0.000000 12.97624 
1 1 1   -7  -16   28 o   55.516   10.778   37.117   13.222   37.117   13.222   0.0000   0.0000   55.516   10.778  ?   ?  0.000000 10.77776 
1 1 1   -7  -16   29 o   85.085   6.7109   84.131   12.984   77.106   19.135   90.126   17.676   80.586   10.616   87.639   8.9222 -7.052200 13.86706 
1 1 1   -7  -16   30 o   29.544   9.5250   9.9272   7.3369   5.7194   10.649   13.730   10.123   28.443   11.172   34.623   11.191 -6.180616 15.81269 
1 1 1   -7  -16   31 f  233.456   7.6942  634.151   41.122  589.914   58.288  677.989   58.024  223.158   11.432  239.825   10.580 -16.66692 15.57639 
1 1 1   -7  -16   32 f  124.584   9.7147  183.870   27.526   0.0000   0.0000  183.870   27.526  ?   ?   124.584   9.7147 0.000000 9.714655 
1 1 1   -7  -16   33 o   18.879   8.2823  -1.4462   6.8762  -0.4090   8.2824  -3.7469   12.335   21.475   9.2579   24.486   10.900 -3.010597 14.30113 
1 1 1   -7  -16   34 o   70.467   7.4256   58.961   11.815   41.509   15.929   80.308   17.617   57.178   12.502   81.486   9.6159 -24.30853 15.77194 
1 1 1   -7  -16   35 o   71.119   8.3951   61.001   13.423   75.165   19.898   49.172   18.185   77.459   11.559   61.544   13.279 15.91505 17.60546 
1 1 1   -7  -16   36 o   80.876   7.1710   78.119   13.158   73.043   18.967   82.827   18.268   76.057   11.214   81.839   9.9409 -5.782280 14.98608 
1 1 1   -7  -16   37 o   81.614   7.3914   80.256   13.679   57.253   18.428  108.489   20.415   65.786   12.679   93.454   9.6687 -27.66761 15.94470 
1 1 1   -7  -16   38 o   58.113   11.211   44.345   14.394   44.345   14.394   0.0000   0.0000   58.113   11.211  ?   ?  0.000000 11.21124 
1 1 1   -7  -16   39 o   43.241   10.038   24.599   9.7585   17.041   12.621   35.835   15.388   35.959   12.505   50.342   13.181 -14.38316 18.16911 
1 1 1   -7  -16   40 o   25.638   9.8371   6.7212   8.1088   2.9101   10.063   13.776   13.692   24.492   10.371   33.573   12.807 -9.081322 16.47966 
1 1 1   -7  -16   42 o   31.567   12.707   12.128   14.107   0.0000   0.0000   12.128   14.107  ?   ?    31.567   12.707 0.000000 12.70684 
1 1 1   -7  -16   43 o   50.468   12.672   38.562   14.638   0.0000   0.0000   38.562   14.638  ?   ?    50.468   12.672 0.000000 12.67222 
1 1 1   -7  -15    1 o  613.606   14.837  4324.86  208.707  3894.29  296.582  4747.25  293.751  581.062   22.306  642.009   19.983 -60.94757 29.94847 
1 1 1   -7  -15    2 o  932.851   21.413 10017.11  457.928 10565.21  649.098  9474.02  646.129  955.721   29.662  904.532   31.207 51.18927 43.05474 
1 1 1   -7  -15    3 o  310.885   12.575  1111.18   89.435  1111.18   89.435   0.0000   0.0000  310.885   12.575  ?   ?  0.000000 12.57487 
1 1 1   -7  -15    4 o  404.964   15.000  1885.93  139.012  1885.93  139.012   0.0000   0.0000  404.964   15.000  ?   ?  0.000000 14.99988 
1 1 1   -7  -15    5 o  1050.72   24.284 12716.26  584.940 11707.93  828.543 13718.22  825.925  1004.64   36.034  1088.56   33.136 -83.91595 48.95299 
1 1 1   -7  -15    6 o  434.030   11.119  2162.91  110.539  1969.58  157.410  2351.00  155.263  413.720   16.631  452.220   14.998 -38.50031 22.39445 
1 1 1   -7  -15    7 o  213.046   7.1688  521.071   34.962  510.185   50.267  531.273   48.661  210.619   10.443  214.973   9.9006 -4.354782 14.39055 
1 1 1   -7  -15    8 o  669.294   15.833  5145.97  242.928  5180.81  344.742  5111.61  342.374  670.432   22.462  665.936   22.459 4.496521 31.76417 
1 1 1   -7  -15    9 o  527.131   18.207  3198.71  219.687   0.0000   0.0000  3198.71  219.687  ?   ?   527.131   18.207 0.000000 18.20700 
1 1 1   -7  -15   10 o  503.323   17.523  2916.34  201.882   0.0000   0.0000  2916.34  201.882  ?   ?   503.323   17.523 0.000000 17.52330 
1 1 1   -7  -15   11 o  686.796   16.175  5422.44  254.662  5616.64  361.154  5230.39  359.148  697.656   22.611  673.071   23.311 24.58478 32.47611 
1 1 1   -7  -15   12 f  822.620   19.201  7792.79  362.096  7414.71  513.013  8168.13  511.154  799.843   28.022  840.003   26.578 -40.15955 38.62122 
1 1 1   -7  -15   13 o  473.987   11.841  2580.41  128.659  2486.18  182.800  2672.91  181.114  464.413   17.200  481.678   16.426 -17.26492 23.78338 
1 1 1   -7  -15   14 o  499.825   12.279  2871.02  140.690  3152.92  199.950  2594.61  197.997  522.948   16.700  474.064   18.253 48.88394 24.74001 
1 1 1   -7  -15   15 o  304.269   8.6367  1063.71   60.182  1020.46   85.926  1105.35   84.316  297.606   12.623  309.846   11.893 -12.23935 17.34293 
1 1 1   -7  -15   16 o  204.671   7.0650  481.358   33.099  523.067   47.939  443.363   45.755  213.123   9.8387  196.139   10.211 16.98380 14.17982 
1 1 1   -7  -15   17 o  529.807   18.574  3257.05  225.240  3257.05  225.240   0.0000   0.0000  529.807   18.574  ?   ?  0.000000 18.57385 
1 1 1   -7  -15   18 o  267.214   7.9870  821.187   48.871  900.492   70.117  746.262   68.154  279.427   10.967  254.218   11.726 25.20921 16.05566 
1 1 1   -7  -15   19 o  100.060   6.0667  115.373   13.851  127.540   20.538  105.224   18.758  104.958   8.6115   95.258   8.6853 9.700462 12.23083 
1 1 1   -7  -15   20 o  252.708   11.205  738.292   64.754  738.292   64.754   0.0000   0.0000  252.708   11.205  ?   ?  0.000000 11.20540 
1 1 1   -7  -15   21 o   57.533   9.3173   39.100   11.869   0.0000   0.0000   39.100   11.869  ?   ?    57.533   9.3173 0.000000 9.317331 
1 1 1   -7  -15   22 o  334.238   12.984  1297.23   99.298   0.0000   0.0000  1297.23   99.298  ?   ?   334.238   12.984 0.000000 12.98412 
1 1 1   -7  -15   23 o  263.107   11.224  802.845   67.545   0.0000   0.0000  802.845   67.545  ?   ?   263.107   11.224 0.000000 11.22429 
1 1 1   -7  -15   24 o  339.142   9.2991  1329.74   72.229  1357.10  102.907  1303.17  101.404  341.150   13.183  334.259   13.260 6.890442 18.69798 
1 1 1   -7  -15   25 o  404.775   10.570  1901.00   98.002  1915.36  139.355  1886.95  137.849  403.787   15.081  400.810   15.029 2.977264 21.29126 
1 1 1   -7  -15   26 o  310.746   8.8089  1117.61   62.689  1168.31   89.481  1068.73   87.852  316.254   12.366  302.298   12.705 13.95575 17.72976 
1 1 1   -7  -15   27 o   33.347   9.6802   13.158   7.8342   16.113   11.940   10.925   10.381   37.638   12.153   32.423   11.337 5.214993 16.61968 
1 1 1   -7  -15   28 o   97.890   9.6275  112.294   21.326  112.294   21.326   0.0000   0.0000   97.890   9.6275  ?   ?  0.000000 9.627466 
1 1 1   -7  -15   29 f  209.783   10.451  514.494   50.101  514.494   50.101   0.0000   0.0000  209.783   10.451  ?   ?  0.000000 10.45080 
1 1 1   -7  -15   30 o  119.232   6.4078  164.622   17.450  172.051   25.105  157.678   24.273  121.288   9.0955  116.056   9.1985 5.231476 12.93599 
1 1 1   -7  -15   31 o   89.140   6.5344   92.408   13.260   85.621   19.074   98.755   18.447   84.962   9.9835   91.623   8.8942 -6.660744 13.37079 
1 1 1   -7  -15   32 o   45.436   9.2582   25.036   9.3156   31.612   11.940   14.808   14.892   50.874   10.583   37.622   13.536 13.25252 17.18224 
1 1 1   -7  -15   33 o   93.364   10.079  104.402   21.230   0.0000   0.0000  104.402   21.230  ?   ?    93.364   10.079 0.000000 10.07854 
1 1 1   -7  -15   34 o   58.871   7.7943   41.400   10.261   36.099   13.378   48.973   15.990   53.809   11.210   62.768   11.538 -8.958508 16.08672 
1 1 1   -7  -15   35 o  134.464   6.7319  212.611   20.685  164.988   28.735  263.834   29.801  116.011   10.934  148.535   8.7912 -32.52455 14.02956 
1 1 1   -7  -15   36 o   96.446   6.9900  110.401   15.350   99.369   20.916  123.276   22.597   89.667   10.366  100.233   9.9659 -10.56676 14.37982 
1 1 1   -7  -15   37 o   86.484   7.1490   89.516   14.047   79.516   19.066  101.389   20.775   79.423   10.747   90.169   10.231 -10.74602 14.83826 
1 1 1   -7  -15   38 o   40.054   10.164   20.799   9.3468   15.111   11.924   29.865   15.053   34.861   12.153   46.621   13.384 -11.76025 18.07807 
1 1 1   -7  -15   39 o   61.789   11.017   50.221   15.033   50.221   15.033   0.0000   0.0000   61.789   11.017  ?   ?  0.000000 11.01671 
1 1 1   -7  -15   40 o   41.097   10.139   22.403   9.4929   12.991   12.179   36.976   15.154   32.686   12.163   51.173   12.918 -18.48673 17.74298 
1 1 1   -7  -15   41 o   21.992   9.1488   2.7869   7.6197  -1.9725   9.3566   12.158   13.129   20.960   9.4002   32.059   12.459 -11.09980 15.60758 
1 1 1   -7  -15   42 o   48.404   13.909   36.390   16.251   0.0000   0.0000   36.390   16.251  ?   ?    48.404   13.909 0.000000 13.90913 
1 1 1   -7  -15   43 o   48.117   12.700   34.935   14.210   0.0000   0.0000   34.935   14.210  ?   ?    48.117   12.700 0.000000 12.69951 
1 1 1   -7  -14    1 f  1322.33   30.069 20253.02  911.513 21362.48  1290.54 19148.59  1287.61  1350.98   41.720  1277.48   44.033 73.49451 60.65889 
1 1 1   -7  -14    2 o  572.439   13.853  3763.90  181.785  3750.96  258.497  3776.57  255.691  570.493   19.795  572.484   19.511 -1.990784 27.79480 
1 1 1   -7  -14    3 o  617.460   14.817  4379.81  209.731  4255.37  297.960  4502.00  295.267  607.515   21.428  625.025   20.635 -17.50995 29.74869 
1 1 1   -7  -14    4 o  761.255   25.411  6690.22  442.833  6690.22  442.833   0.0000   0.0000  761.255   25.411  ?   ?  0.000000 25.41087 
1 1 1   -7  -14    5 o  714.401   23.969  5885.93  391.988  5885.93  391.988   0.0000   0.0000  714.401   23.969  ?   ?  0.000000 23.96887 
1 1 1   -7  -14    6 o  371.946   9.8885  1588.15   84.241  1530.74  120.224  1643.51  118.076  364.842   14.403  378.123   13.644 -13.28134 19.83919 
1 1 1   -7  -14    7 o  438.041   11.102  2203.00  111.390  2272.28  158.680  2135.68  156.403  444.529   15.595  430.919   15.860 13.60968 22.24285 
1 1 1   -7  -14    8 o  259.307   7.9166  771.840   47.005  704.012   67.284  836.502   65.695  247.400   11.898  269.810   10.642 -22.40959 15.96327 
1 1 1   -7  -14    9 o  1102.25   25.359 14004.05  640.793 13244.80  907.405 14759.34  905.037  1067.94   37.121  1128.21   35.035 -60.26648 51.04309 
1 1 1   -7  -14   10 o  190.633   9.5308  417.938   41.519   0.0000   0.0000  417.938   41.519  ?   ?   190.633   9.5308 0.000000 9.530825 
1 1 1   -7  -14   11 o  1390.58   45.399 22649.17  1445.29   0.0000   0.0000 22649.17  1445.29  ?   ?   1390.58   45.399 0.000000 45.39852 
1 1 1   -7  -14   12 o  447.014   11.284  2295.14  115.537  2359.89  164.508  2232.11  162.303  452.828   15.872  440.355   16.105 12.47281 22.61147 
1 1 1   -7  -14   13 o  649.483   15.371  4849.81  228.853  5151.50  324.753  4552.20  322.553  668.128   21.230  627.767   22.449 40.36102 30.89779 
1 1 1   -7  -14   14 o  717.097   16.798  5919.17  276.150  6357.26  391.544  5485.56  389.535  741.429   23.064  688.210   24.731 53.21924 33.81657 
1 1 1   -7  -14   15 o  114.390   6.2928  150.545   16.438  153.211   24.635  148.406   22.070  115.139   9.4155  113.390   8.5533 1.748466 12.72052 
1 1 1   -7  -14   16 o  292.316   8.4160  981.823   56.339  987.083   80.521  976.778   78.855  292.729   12.025  291.217   11.836 1.512177 16.87282 
1 1 1   -7  -14   17 o  150.421   6.4801  260.138   22.293  297.190   32.669  227.848   30.498  160.596   8.9085  140.490   9.5258 20.10616 13.04232 
1 1 1   -7  -14   18 o  164.226   9.6434  311.184   36.146  311.184   36.146   0.0000   0.0000  164.226   9.6434  ?   ?  0.000000 9.643395 
1 1 1   -7  -14   19 o  222.106   10.504  569.268   53.330  569.268   53.330   0.0000   0.0000  222.106   10.504  ?   ?  0.000000 10.50369 
1 1 1   -7  -14   20 o  174.327   6.6834  349.599   26.660  396.919   38.739  307.023   36.745  185.491   9.1382  162.984   9.8811 22.50687 13.45896 
1 1 1   -7  -14   21 o  128.580   6.2583  190.366   18.392  223.668   27.234  162.444   24.937  139.142   8.5796  118.405   9.2608 20.73708 12.62425 
1 1 1   -7  -14   22 o  338.476   13.079  1329.41  101.293   0.0000   0.0000  1329.41  101.293  ?   ?   338.476   13.079 0.000000 13.07882 
1 1 1   -7  -14   23 o  192.958   9.7220  430.781   42.866   0.0000   0.0000  430.781   42.866  ?   ?   192.958   9.7220 0.000000 9.721951 
1 1 1   -7  -14   24 o  192.572   6.9637  427.366   30.691  425.259   44.175  429.332   42.671  191.529   10.097  192.530   9.6993 -1.000504 14.00081 
1 1 1   -7  -14   25 o  510.305   12.659  3031.38  148.087  3261.02  210.404  2805.95  208.463  525.364   17.494  486.222   18.737 39.14264 25.63482 
1 1 1   -7  -14   26 o  257.762   7.9216  767.456   46.753  766.069   66.964  768.774   65.306  256.473   11.418  257.035   11.109 -0.5612183 15.93073 
1 1 1   -7  -14   27 o  189.361   6.8891  413.874   29.856  451.989   42.956  378.255   41.525  197.288   9.5259  180.295   10.087 16.99300 13.87411 
1 1 1   -7  -14   28 o  252.244   7.8555  735.949   45.370  708.899   64.828  761.916   63.517  246.286   11.514  255.615   10.864 -9.329041 15.83041 
1 1 1   -7  -14   29 o  114.052   9.3022  151.992   24.110  151.992   24.110   0.0000   0.0000  114.052   9.3022  ?   ?  0.000000 9.302174 
1 1 1   -7  -14   30 o  190.807   10.146  425.740   44.220  425.740   44.220   0.0000   0.0000  190.807   10.146  ?   ?  0.000000 10.14594 
1 1 1   -7  -14   31 o   92.207   6.4747   98.749   13.599  110.914   19.685   87.642   18.809   97.200   8.9340   86.118   9.6959 11.08204 13.18435 
1 1 1   -7  -14   32 o  210.227   7.2601  513.712   34.936  563.067   50.161  467.214   48.687  218.744   10.030  198.847   10.720 19.89728 14.68056 
1 1 1   -7  -14   33 o  151.319   6.7413  266.652   23.326  237.955   32.722  296.304   33.261  141.513   10.154  158.474   9.1950 -16.96111 13.69860 
1 1 1   -7  -14   34 o   43.659   13.112   23.743   14.173   0.0000   0.0000   23.743   14.173  ?   ?    43.659   13.112 0.000000 13.11187 
1 1 1   -7  -14   35 o   85.544   6.7168   86.180   13.066   76.642   17.519   98.139   19.616   79.436   9.8297   90.100   9.6471 -10.66372 13.77283 
1 1 1   -7  -14   36 o   52.572   8.4726   33.719   9.8642   21.589   12.176   56.884   16.827   41.156   12.102   67.272   11.312 -26.11631 16.56565 
1 1 1   -7  -14   37 o   66.290   7.8669   53.157   11.722   44.273   15.563   64.805   17.820   58.450   12.017   71.486   11.245 -13.03556 16.45760 
1 1 1   -7  -14   38 o   32.702   9.8259   13.504   7.9580   9.5330   9.6057   22.195   14.210   29.488   10.832   40.913   13.261 -11.42455 17.12316 
1 1 1   -7  -14   39 o   11.442   5.6245 -10.1823   5.1350  -6.9821   5.7190 -23.4930   11.664   13.721   6.5439   16.798   8.2990 -3.076921 10.56861 
1 1 1   -7  -14   40 o   62.214   10.902   51.067   14.982   51.067   14.982   0.0000   0.0000   62.214   10.902  ?   ?  0.000000 10.90155 
1 1 1   -7  -14   41 o   66.226   7.8560   54.686   11.695   52.844   15.636   57.025   17.619   62.537   11.324   64.029   12.452 -1.492481 16.83065 
1 1 1   -7  -14   42 o   43.941   9.8710   26.030   9.6998   17.054   12.615   39.013   15.171   35.007   12.474   51.528   12.880 -16.52054 17.93028 
1 1 1   -7  -14   43 o   36.668   12.471   19.726   12.531   0.0000   0.0000   19.726   12.531  ?   ?    36.668   12.471 0.000000 12.47130 
1 1 1   -7  -13    1 o  279.850   8.2617  899.323   52.944   0.0000   0.0000  899.323   52.944  ?   ?   279.850   8.2617 0.000000 8.261728 
1 1 1   -7  -13    2 o  829.248   27.444  7968.34  520.993   0.0000   0.0000  7968.34  520.993  ?   ?   829.248   27.444 0.000000 27.44398 
1 1 1   -7  -13    3 o  685.967   16.213  5410.67  254.953  5490.70  361.917  5331.82  359.214  689.560   22.927  679.462   23.095 10.09790 32.54260 
1 1 1   -7  -13    4 o  206.108   7.0960  487.766   33.478  505.014   48.216  471.711   46.519  209.545   10.067  202.503   10.052 7.042526 14.22628 
1 1 1   -7  -13    5 o  263.307   11.461  797.213   69.014  797.213   69.014   0.0000   0.0000  263.307   11.461  ?   ?  0.000000 11.46090 
1 1 1   -7  -13    6 o  1023.36   33.550 12137.51  786.021 12137.51  786.021   0.0000   0.0000  1023.36   33.550  ?   ?  0.000000 33.55017 
1 1 1   -7  -13    7 o  326.651   9.0638  1224.81   67.807  1173.27   96.913  1274.24   94.906  319.428   13.263  332.972   12.455 -13.54376 18.19486 
1 1 1   -7  -13    8 o  379.724   10.046  1655.24   87.373  1562.51  124.635  1744.86  122.521  368.594   14.780  389.625   13.739 -21.03165 20.17922 
1 1 1   -7  -13    9 o  633.012   21.503  4615.62  311.588  4615.62  311.588   0.0000   0.0000  633.012   21.503  ?   ?  0.000000 21.50309 
1 1 1   -7  -13   10 o  866.755   19.968  8640.80  396.753  9180.33  562.368  8106.13  559.827  891.609   27.547  837.379   29.208 54.23029 40.14857 
1 1 1   -7  -13   11 o  681.772   22.815  5359.47  356.081   0.0000   0.0000  5359.47  356.081  ?   ?   681.772   22.815 0.000000 22.81509 
1 1 1   -7  -13   12 o  335.090   12.883  1291.11   98.776   0.0000   0.0000  1291.11   98.776  ?   ?   335.090   12.883 0.000000 12.88253 
1 1 1   -7  -13   13 o  185.142   6.8600  393.650   29.065  416.301   42.139  373.094   40.143  190.227   9.6949  180.054   9.7619 10.17384 13.75814 
1 1 1   -7  -13   14 o  457.938   11.430  2407.91  119.989  2666.30  170.855  2156.45  168.548  481.283   15.506  432.576   17.030 48.70667 23.03148 
1 1 1   -7  -13   15 o  185.503   6.8665  395.268   29.150  436.207   42.285  358.196   40.239  194.709   9.5021  176.355   9.9939 18.35368 13.79012 
1 1 1   -7  -13   16 o  377.368   9.9403  1636.60   85.918  1733.41  122.574  1543.10  120.467  387.910   13.806  365.887   14.390 22.02304 19.94198 
1 1 1   -7  -13   17 o  717.618   16.874  5944.69  277.587  6277.23  393.652  5615.80  391.491  734.671   23.403  694.304   24.636 40.36707 33.97969 
1 1 1   -7  -13   18 o  352.235   13.625  1432.33  109.810  1432.33  109.810   0.0000   0.0000  352.235   13.625  ?   ?  0.000000 13.62477 
1 1 1   -7  -13   19 o  281.639   11.886  915.578   76.566  915.578   76.566   0.0000   0.0000  281.639   11.886  ?   ?  0.000000 11.88556 
1 1 1   -7  -13   20 o  293.619   8.4317  992.098   56.695  1065.85   81.300  922.274   79.104  303.801   11.695  282.463   12.245 21.33774 16.93312 
1 1 1   -7  -13   21 o  333.806   12.902  1290.08   98.543   0.0000   0.0000  1290.08   98.543  ?   ?   333.806   12.902 0.000000 12.90184 
1 1 1   -7  -13   22 o  336.503   9.1728  1305.35   70.694  1483.74  101.092  1134.62   98.898  357.966   12.337  312.557   13.837 45.40909 18.53834 
1 1 1   -7  -13   23 o  268.474   8.0445  830.519   49.455  872.269   70.840  790.827   69.072  274.460   11.283  261.244   11.562 13.21600 16.15522 
1 1 1   -7  -13   24 o  278.464   11.583  899.742   73.780   0.0000   0.0000  899.742   73.780  ?   ?   278.464   11.583 0.000000 11.58291 
1 1 1   -7  -13   25 o  337.258   9.2613  1314.84   71.536  1384.59  102.128  1247.66  100.232  344.718   12.947  327.013   13.399 17.70462 18.63169 
1 1 1   -7  -13   26 o  200.192   7.0730  462.292   32.409  475.469   46.746  450.097   44.972  202.369   10.108  196.910   9.9954 5.458755 14.21569 
1 1 1   -7  -13   27 o  343.026   9.3973  1363.25   73.828  1395.50  105.249  1332.01  103.588  345.217   13.324  337.205   13.427 8.011261 18.91628 
1 1 1   -7  -13   28 o   42.065   8.6448   21.207   8.0575   28.289   11.727   14.874   11.090   48.398   10.840   36.220   11.713 12.17713 15.95923 
1 1 1   -7  -13   29 o  301.211   8.6671  1051.77   59.785  1092.86   85.383  1012.25   83.738  305.359   12.222  293.734   12.464 11.62451 17.45648 
1 1 1   -7  -13   30 o  249.561   11.326  730.016   64.626  730.016   64.626   0.0000   0.0000  249.561   11.326  ?   ?  0.000000 11.32569 
1 1 1   -7  -13   31 o  174.169   9.8063  354.970   38.996  354.970   38.996   0.0000   0.0000  174.169   9.8063  ?   ?  0.000000 9.806321 
1 1 1   -7  -13   32 o  132.697   9.0568  206.481   27.386   0.0000   0.0000  206.481   27.386  ?   ?   132.697   9.0568 0.000000 9.056775 
1 1 1   -7  -13   33 o   33.651   8.5380   13.753   6.5958   20.615   8.4207   2.8581   10.610   41.144   9.1629   26.332   10.860 14.81234 14.20932 
1 1 1   -7  -13   34 o   51.020   8.4069   31.339   9.4906   18.299   12.017   52.956   15.472   38.892   12.149   65.914   10.598 -27.02217 16.12223 
1 1 1   -7  -13   35 o  147.474   9.6188  260.498   32.342   0.0000   0.0000  260.498   32.342  ?   ?   147.474   9.6188 0.000000 9.618843 
1 1 1   -7  -13   36 o   40.107   9.1455   19.984   8.2216   15.402   9.9668   29.741   14.544   35.410   11.065   47.939   12.937 -12.52934 17.02322 
1 1 1   -7  -13   37 o  115.610   6.7398  158.215   17.785  135.159   24.255  185.025   26.156  104.679   10.238  123.318   9.3211 -18.63895 13.84570 
1 1 1   -7  -13   38 o   38.919   10.140   19.430   9.1357   14.403   11.650   27.458   14.722   34.474   12.013   45.194   13.313 -10.71992 17.93128 
1 1 1   -7  -13   39 o   80.302   10.061   81.705   18.116   81.705   18.116   0.0000   0.0000   80.302   10.061  ?   ?  0.000000 10.06126 
1 1 1   -7  -13   40 o   47.797   9.2714   29.286   9.7923   20.355   12.817   41.811   15.178   38.761   12.597   55.365   12.280 -16.60398 17.59205 
1 1 1   -7  -13   42 o   24.892   9.8002   5.9776   8.2109  -7.4651   10.370   28.571   13.444   19.610   9.1874   44.354   12.621 -24.74311 15.61063 
1 1 1   -7  -13   43 o   31.953   12.098   13.288   12.161   0.0000   0.0000   13.288   12.161  ?   ?    31.953   12.098 0.000000 12.09797 
1 1 1   -7  -12    1 o  402.717   10.491  1863.49   96.772   0.0000   0.0000  1863.49   96.772  ?   ?   402.717   10.491 0.000000 10.49106 
1 1 1   -7  -12    2 o  599.602   14.468  4134.02  198.868   0.0000   0.0000  4134.02  198.868  ?   ?   599.602   14.468 0.000000 14.46780 
1 1 1   -7  -12    3 o  598.325   20.384  4132.40  279.183   0.0000   0.0000  4132.40  279.183  ?   ?   598.325   20.384 0.000000 20.38393 
1 1 1   -7  -12    4 o  681.295   16.125  5338.11  251.839  5393.94  357.490  5283.11  354.833  683.328   22.853  676.248   22.922 7.080383 32.36776 
1 1 1   -7  -12    5 o   30.472   7.7589   11.061   5.4336   9.7692   7.5922   12.418   7.7799   29.758   9.6969   32.690   9.6899 -2.931517 13.70854 
1 1 1   -7  -12    6 o  789.092   26.277  7194.27  474.678  7194.27  474.678   0.0000   0.0000  789.092   26.277  ?   ?  0.000000 26.27716 
1 1 1   -7  -12    7 o  888.412   29.319  9125.88  596.301  9125.88  596.301   0.0000   0.0000  888.412   29.319  ?   ?  0.000000 29.31888 
1 1 1   -7  -12    8 o  334.424   9.1847  1283.78   70.348  1259.26  100.571  1307.27   98.437  330.949   13.283  337.249   12.755 -6.299316 18.41568 
1 1 1   -7  -12    9 o  503.220   17.519  2913.17  201.788   0.0000   0.0000  2913.17  201.788  ?   ?   503.220   17.519 0.000000 17.51871 
1 1 1   -7  -12   10 o  1146.48   26.379 15151.52  693.292 14133.48  981.731 16164.31  979.198  1102.99   38.887  1180.70   36.220 -77.70483 53.14187 
1 1 1   -7  -12   11 o  665.755   15.811  5091.40  241.303  4944.35  342.486  5236.36  340.036  654.909   22.847  674.126   22.033 -19.21686 31.73995 
1 1 1   -7  -12   12 o  360.473   13.542  1494.07  111.708   0.0000   0.0000  1494.07  111.708  ?   ?   360.473   13.542 0.000000 13.54209 
1 1 1   -7  -12   13 o  670.827   22.499  5191.10  345.504   0.0000   0.0000  5191.10  345.504  ?   ?   670.827   22.499 0.000000 22.49871 
1 1 1   -7  -12   14 o  284.077   8.3017  926.552   54.005  948.599   77.480  905.720   75.316  287.197   11.793  280.625   11.733 6.572357 16.63589 
1 1 1   -7  -12   15 o   60.543   7.2277   42.643   9.8335   24.419   15.236   55.655   12.874   45.791   13.557   69.155   8.2854 -23.36399 15.88817 
1 1 1   -7  -12   16 o  567.005   13.693  3697.02  177.981  3842.39  252.832  3554.22  250.589  576.841   19.146  554.635   19.740 22.20636 27.49980 
1 1 1   -7  -12   17 o  289.390   8.3798  962.208   55.534  979.409   79.487  945.805   77.621  291.616   11.915  286.570   11.841 5.046143 16.79816 
1 1 1   -7  -12   18 o  165.751   9.7272  316.805   36.798  316.805   36.798   0.0000   0.0000  165.751   9.7272  ?   ?  0.000000 9.727177 
1 1 1   -7  -12   19 o  342.120   9.2967  1346.52   72.846  1430.61  104.145  1265.96  101.930  352.058   12.926  331.052   13.459 21.00519 18.66080 
1 1 1   -7  -12   21 o  203.426   7.0349  476.020   32.757  562.981   47.487  397.073   45.246  220.957   9.3964  185.312   10.696 35.64488 14.23724 
1 1 1   -7  -12   22 o  130.167   6.1928  195.061   18.426  227.080   27.034  167.277   25.182  140.222   8.4491  120.174   9.2110 20.04862 12.49923 
1 1 1   -7  -12   23 o  194.469   6.9360  435.350   30.872  467.142   44.770  406.527   42.628  201.044   9.7429  187.480   9.9541 13.56371 13.92872 
1 1 1   -7  -12   24 o   75.460   6.4466   65.940   11.045   70.855   16.882   62.261   14.605   77.770   9.6777   72.956   8.9178 4.814148 13.15994 
1 1 1   -7  -12   25 o  220.060   10.214  561.159   51.385   0.0000   0.0000  561.159   51.385  ?   ?   220.060   10.214 0.000000 10.21375 
1 1 1   -7  -12   26 o  149.078   6.5099  256.265   22.194  293.974   32.270  222.417   30.574  159.301   8.8716  138.341   9.7019 20.96002 13.14658 
1 1 1   -7  -12   27 o  272.874   8.1682  860.372   51.039  862.135   73.055  858.692   71.335  271.996   11.744  271.548   11.485 0.4477234 16.42649 
1 1 1   -7  -12   28 o   62.531   6.9367   45.616   9.7765   49.652   14.060   41.838   13.603   64.753   9.7760   59.203   10.403 5.550278 14.27537 
1 1 1   -7  -12   29 o   77.779   6.4930   70.204   11.472   69.709   16.301   70.690   16.147   76.979   9.4343   77.561   9.2643 -0.5824966 13.22242 
1 1 1   -7  -12   30 o   88.045   6.3240   89.850   12.679   90.778   17.922   88.920   17.941   88.006   9.0104   87.067   9.1237 0.9388504 12.82303 
1 1 1   -7  -12   31 o  174.505   9.7809  355.871   38.971  355.871   38.971   0.0000   0.0000  174.505   9.7809  ?   ?  0.000000 9.780871 
1 1 1   -7  -12   32 o  162.934   9.6387  311.273   35.841  311.273   35.841   0.0000   0.0000  162.934   9.6387  ?   ?  0.000000 9.638731 
1 1 1   -7  -12   33 o   65.937   6.6082   50.894   9.8543   54.151   13.737   47.442   14.144   67.428   9.1208   62.747   10.181 4.681355 13.66922 
1 1 1   -7  -12   34 o   97.462   6.2600  110.748   13.912  116.366   19.835  105.307   19.520   99.107   8.8222   94.124   9.1621 4.983261 12.71909 
1 1 1   -7  -12   35 o  123.036   6.5697  177.120   18.463  159.066   25.631  196.590   26.618  115.145   9.8031  128.469   9.0969 -13.32437 13.37364 
1 1 1   -7  -12   36 o   61.586   13.228   48.827   18.118   0.0000   0.0000   48.827   18.118  ?   ?    61.586   13.228 0.000000 13.22805 
1 1 1   -7  -12   37 o   19.208   8.0064   1.2377   5.8523  -0.0001   6.5493   6.1418   13.036   19.232   8.2610   29.895   12.150 -10.66279 14.69212 
1 1 1   -7  -12   38 o   75.722   6.9015   68.523   11.849   66.484   15.488   71.401   18.399   73.317   9.4329   75.064   11.020 -1.746620 14.50605 
1 1 1   -7  -12   39 o   71.044   7.5999   61.347   12.186   49.894   16.421   75.386   18.179   61.416   12.094   76.911   10.592 -15.49450 16.07603 
1 1 1   -7  -12   40 o   39.324   13.465   20.828   14.612   0.0000   0.0000   20.828   14.612  ?   ?    39.324   13.465 0.000000 13.46517 
1 1 1   -7  -12   41 o   18.453   7.9409   0.2703   6.0730   9.1468   7.1389 -22.9764   11.553   27.511   9.4119   16.706   8.2547 10.80502 12.51894 
1 1 1   -7  -12   42 o   63.149   19.207   72.184   30.277   0.0000   0.0000   72.184   30.277  ?   ?    63.149   19.207 0.000000 19.20720 
1 1 1   -7  -12   43 o   41.202   12.423   24.843   12.705   0.0000   0.0000   24.843   12.705  ?   ?    41.202   12.423 0.000000 12.42343 
1 1 1   -7  -11    1 o   95.372   6.0437  104.741   13.146   0.0000   0.0000  104.741   13.146  ?   ?    95.372   6.0437 0.000000 6.043665 
1 1 1   -7  -11    2 o  252.776   7.7663  733.803   44.950   0.0000   0.0000  733.803   44.950  ?   ?   252.776   7.7663 0.000000 7.766312 
1 1 1   -7  -11    3 o  149.316   6.4757  256.203   22.114   0.0000   0.0000  256.203   22.114  ?   ?   149.316   6.4757 0.000000 6.475736 
1 1 1   -7  -11    4 o  625.220   15.074  4495.52  216.052   0.0000   0.0000  4495.52  216.052  ?   ?   625.220   15.074 0.000000 15.07390 
1 1 1   -7  -11    5 o  986.943   32.437 11331.15  732.890   0.0000   0.0000 11331.15  732.890  ?   ?   986.943   32.437 0.000000 32.43681 
1 1 1   -7  -11    6 o  694.331   16.433  5542.94  261.565  5446.88  371.213  5637.66  368.617  686.768   23.614  698.830   23.041 -12.06183 32.99212 
1 1 1   -7  -11    7 o  689.964   23.258  5491.75  367.349  5491.75  367.349   0.0000   0.0000  689.964   23.258  ?   ?  0.000000 23.25810 
1 1 1   -7  -11    8 o  485.681   17.252  2714.14  191.781  2714.14  191.781   0.0000   0.0000  485.681   17.252  ?   ?  0.000000 17.25225 
1 1 1   -7  -11    9 o  477.738   12.021  2620.74  131.547  2351.32  187.203  2883.53  184.890  451.970   18.104  500.789   16.126 -48.81885 24.24493 
1 1 1   -7  -11   10 o  342.131   9.3176  1343.60   73.012  1336.61  104.392  1350.31  102.153  340.981   13.381  342.752   13.025 -1.771576 18.67308 
1 1 1   -7  -11   11 o  1494.91   34.125 25858.93  1169.47 25044.49  1655.22 26670.73  1652.54  1462.85   49.429  1510.67   47.778 -47.81421 68.74564 
1 1 1   -7  -11   12 o  1133.15   25.813 14804.06  670.537 15496.39  949.641 14115.67  946.930  1155.67   35.888  1102.31   37.528 53.36304 51.92580 
1 1 1   -7  -11   13 o  1010.83   33.054 11847.91  764.928   0.0000   0.0000 11847.91  764.928  ?   ?   1010.83   33.054 0.000000 33.05426 
1 1 1   -7  -11   14 o  749.402   24.905  6488.08  427.269   0.0000   0.0000  6488.08  427.269  ?   ?   749.402   24.905 0.000000 24.90524 
1 1 1   -7  -11   15 o  514.037   12.620  3034.92  148.711  3096.11  211.529  2975.12  209.110  518.362   17.827  508.099   17.981 10.26395 25.32048 
1 1 1   -7  -11   16 o  363.957   9.7214  1521.65   81.038  1533.13  115.776  1510.62  113.469  364.921   13.865  362.248   13.688 2.672882 19.48342 
1 1 1   -7  -11   17 o  225.372   10.722  584.815   55.235  584.815   55.235   0.0000   0.0000  225.372   10.722  ?   ?  0.000000 10.72174 
1 1 1   -7  -11   18 o  241.970   7.6077  672.738   42.148  696.530   60.581  650.419   58.677  245.921   10.772  237.623   10.800 8.298630 15.25358 
1 1 1   -7  -11   19 o  292.535   11.830  986.734   79.169   0.0000   0.0000  986.734   79.169  ?   ?   292.535   11.830 0.000000 11.82973 
1 1 1   -7  -11   20 o  391.551   14.693  1773.99  131.649  1773.99  131.649   0.0000   0.0000  391.551   14.693  ?   ?  0.000000 14.69270 
1 1 1   -7  -11   21 o   87.231   9.7091   88.654   19.087   88.654   19.087   0.0000   0.0000   87.231   9.7091  ?   ?  0.000000 9.709112 
1 1 1   -7  -11   22 o  164.099   6.5569  309.845   24.617  370.746   36.083  256.824   33.668  179.271   8.8070  148.980   9.9144 30.29051 13.26123 
1 1 1   -7  -11   23 o  130.188   6.2891  195.180   18.714  228.293   27.672  167.271   25.405  140.555   8.6297  120.140   9.2965 20.41494 12.68453 
1 1 1   -7  -11   24 o  331.766   9.1354  1269.82   69.414  1335.38   99.157  1206.81   97.203  339.195   12.775  322.297   13.184 16.89743 18.35779 
1 1 1   -7  -11   25 o   90.695   6.4025   95.060   13.226   96.216   19.611   94.095   17.913   90.797   9.5655   89.903   8.8040 0.8931656 13.00038 
1 1 1   -7  -11   26 o   96.472   8.7341  108.283   19.107   0.0000   0.0000  108.283   19.107  ?   ?    96.472   8.7341 0.000000 8.734134 
1 1 1   -7  -11   27 o  256.414   7.8910  759.139   46.329  745.101   66.300  772.535   64.767  253.012   11.460  257.796   10.984 -4.783417 15.87437 
1 1 1   -7  -11   28 o  192.465   6.9642  427.468   30.677  414.745   43.950  439.557   42.838  188.851   10.189  194.580   9.6336 -5.728394 14.02243 
1 1 1   -7  -11   29 o  321.683   9.0448  1199.25   66.634  1178.27   95.087  1219.50   93.404  316.948   13.115  322.708   12.650 -5.760895 18.22186 
1 1 1   -7  -11   30 o  182.098   6.8682  383.208   28.620  360.782   40.981  404.560   39.987  175.811   10.212  186.460   9.3850 -10.64853 13.86950 
1 1 1   -7  -11   31 o  351.276   9.6509  1436.92   77.643  1370.65  110.657  1501.18  108.972  339.960   14.230  356.511   13.357 -16.55151 19.51692 
1 1 1   -7  -11   32 o  188.279   6.9771  410.806   30.062  390.089   43.038  430.546   42.010  182.274   10.342  191.837   9.5828 -9.563629 14.09938 
1 1 1   -7  -11   33 o  109.600   9.0827  141.383   22.616  141.383   22.616   0.0000   0.0000  109.600   9.0827  ?   ?  0.000000 9.082700 
1 1 1   -7  -11   34 o   89.547   6.3318   93.513   12.914   80.541   18.285  106.424   18.242   82.027   9.9254   94.943   8.4702 -12.91605 13.04826 
1 1 1   -7  -11   35 o   92.621   6.2963  100.306   13.289   93.716   18.944  106.691   18.648   88.410   9.4954   94.718   8.6847 -6.307510 12.86809 
1 1 1   -7  -11   36 o   93.991   6.6624  103.915   14.262   91.561   19.317  118.721   21.147   86.875   9.8743   99.286   9.4031 -12.41112 13.63525 
1 1 1   -7  -11   37 o  145.361   9.8280  256.769   32.558   0.0000   0.0000  256.769   32.558  ?   ?   145.361   9.8280 0.000000 9.828035 
1 1 1   -7  -11   38 o   62.918   9.5250   49.091   13.309   49.091   13.309   0.0000   0.0000   62.918   9.5250  ?   ?  0.000000 9.524968 
1 1 1   -7  -11   39 f   69.740   7.3967   58.826   11.645   39.018   15.156   87.372   18.195   54.073   12.480   83.710   9.6583 -29.63651 15.78074 
1 1 1   -7  -11   40 o  162.640   6.2329  314.911   23.196  286.690   37.230  332.815   29.655  149.531   10.937  165.431   7.8419 -15.90044 13.45747 
1 1 1   -7  -11   41 o   24.700   10.635   1.5752   10.905   0.0000   0.0000   1.5752   10.905  ?   ?    24.700   10.635 0.000000 10.63527 
1 1 1   -7  -11   42 o   63.029   10.759   52.960   14.988   0.0000   0.0000   52.960   14.988  ?   ?    63.029   10.759 0.000000 10.75893 
1 1 1   -7  -11   43 o   39.528   15.946   23.081   22.269   0.0000   0.0000   23.081   22.269  ?   ?    39.528   15.946 0.000000 15.94650 
1 1 1   -7  -11   44 o   38.440   15.884   21.277   22.756   0.0000   0.0000   21.277   22.756  ?   ?    38.440   15.884 0.000000 15.88438 
1 1 1   -7  -10    1 o   85.209   8.3835   84.120   16.164   0.0000   0.0000   84.120   16.164  ?   ?    85.209   8.3835 0.000000 8.383462 
1 1 1   -7  -10    2 o  571.778   13.929  3759.48  182.574   0.0000   0.0000  3759.48  182.574  ?   ?   571.778   13.929 0.000000 13.92872 
1 1 1   -7  -10    3 o  707.712   16.811  5767.71  272.740   0.0000   0.0000  5767.71  272.740  ?   ?   707.712   16.811 0.000000 16.81096 
1 1 1   -7  -10    4 o  469.301   11.791  2531.70  126.754   0.0000   0.0000  2531.70  126.754  ?   ?   469.301   11.791 0.000000 11.79113 
1 1 1   -7  -10    5 o  282.423   8.2672  915.957   53.468   0.0000   0.0000  915.957   53.468  ?   ?   282.423   8.2672 0.000000 8.267220 
1 1 1   -7  -10    6 o  201.343   9.7774  466.332   44.994   0.0000   0.0000  466.332   44.994  ?   ?   201.343   9.7774 0.000000 9.777391 
1 1 1   -7  -10    7 o  516.404   12.770  3062.16  151.180  2874.43  215.022  3245.67  212.599  499.453   18.813  530.952   17.490 -31.49951 25.68771 
1 1 1   -7  -10    8 o  910.389   30.026  9590.06  625.782  9590.06  625.782   0.0000   0.0000  910.389   30.026  ?   ?  0.000000 30.02558 
1 1 1   -7  -10    9 o  758.055   25.299  6628.56  439.028  6628.56  439.028   0.0000   0.0000  758.055   25.299  ?   ?  0.000000 25.29887 
1 1 1   -7  -10   10 o  770.017   18.046  6813.27  318.549  6610.12  451.843  7014.00  449.162  756.982   26.077  779.961   25.154 -22.97955 36.23109 
1 1 1   -7  -10   11 o  724.656   17.167  6032.96  285.178  5487.80  404.592  6571.24  402.026  689.700   25.634  755.218   23.249 -65.51886 34.60638 
1 1 1   -7  -10   12 o  353.486   9.5643  1434.36   77.433  1336.20  110.639  1528.61  108.409  340.851   14.190  364.700   12.987 -23.84906 19.23646 
1 1 1   -7  -10   13 o  959.485   22.083 10599.00  485.728 10716.82  688.305 10482.12  685.549  962.187   31.246  951.514   31.472 10.67285 44.34873 
1 1 1   -7  -10   14 o  632.262   21.328  4608.41  308.691   0.0000   0.0000  4608.41  308.691  ?   ?   632.262   21.328 0.000000 21.32799 
1 1 1   -7  -10   15 o  566.106   19.374  3693.96  251.054   0.0000   0.0000  3693.96  251.054  ?   ?   566.106   19.374 0.000000 19.37362 
1 1 1   -7  -10   16 o  478.007   17.049  2633.06  186.527  2633.06  186.527   0.0000   0.0000  478.007   17.049  ?   ?  0.000000 17.04918 
1 1 1   -7  -10   17 o  517.130   12.678  3073.95  150.296  3187.44  213.812  2963.10  211.312  525.579   17.771  506.637   18.224 18.94247 25.45432 
1 1 1   -7  -10   18 o  179.876   9.4281  372.623   38.742   0.0000   0.0000  372.623   38.742  ?   ?   179.876   9.4281 0.000000 9.428113 
1 1 1   -7  -10   19 o  267.186   7.9992  820.488   48.941  910.743   70.468  736.391   68.022  281.190   10.953  252.698   11.774 28.49164 16.08113 
1 1 1   -7  -10   20 o  423.651   10.820  2066.96  104.995  2247.00  149.744  1892.86  147.258  440.825   14.839  404.285   15.920 36.53998 21.76320 
1 1 1   -7  -10   21 f   70.463   6.5613   57.503   10.477   79.684   16.372   42.123   13.634   82.788   8.7595   59.643   10.346 23.14478 13.55634 
1 1 1   -7  -10   22 o   37.817   11.926   16.272   11.553   16.272   11.553   0.0000   0.0000   37.817   11.926  ?   ?  0.000000 11.92645 
1 1 1   -7  -10   23 o  188.060   10.036  408.822   43.112  408.822   43.112   0.0000   0.0000  188.060   10.036  ?   ?  0.000000 10.03638 
1 1 1   -7  -10   24 o  131.834   6.2613  200.166   18.869  217.803   27.557  184.598   25.890  137.226   8.8064  126.260   9.0039 10.96615 12.59457 
1 1 1   -7  -10   25 o  245.887   7.7291  696.838   43.514  642.078   62.359  748.807   60.748  235.199   11.601  254.331   10.441 -19.13191 15.60805 
1 1 1   -7  -10   26 o  463.612   11.796  2495.24  125.268  2372.25  178.239  2615.28  176.093  448.735   17.359  471.941   16.301 -23.20627 23.81303 
1 1 1   -7  -10   27 o   56.169   9.9292   37.567   12.318   0.0000   0.0000   37.567   12.318  ?   ?    56.169   9.9292 0.000000 9.929204 
1 1 1   -7  -10   28 o  309.435   8.8167  1107.62   62.479  1071.16   89.289  1142.61   87.456  302.722   12.896  312.983   12.212 -10.26132 17.76086 
1 1 1   -7  -10   29 o   99.709   6.2680  114.940   14.255   98.120   20.280  131.364   20.040   91.485   9.8238  106.300   8.2893 -14.81596 12.85375 
1 1 1   -7  -10   30 o  140.646   6.4644  228.512   20.787  192.702   29.750  262.671   29.057  128.363   10.194  150.414   8.4610 -22.05099 13.24764 
1 1 1   -7  -10   31 o  121.663   9.1210  172.780   25.254  172.780   25.254   0.0000   0.0000  121.663   9.1210  ?   ?  0.000000 9.121035 
1 1 1   -7  -10   32 o  198.556   7.1075  456.762   32.300  435.386   46.302  477.026   45.080  192.625   10.525  201.972   9.7653 -9.346909 14.35774 
1 1 1   -7  -10   33 f   24.785   8.3579   6.6999   5.6274   9.6105   7.4050   2.7212   8.6577   29.196   9.5805   24.200   9.8765 4.995481 13.75974 
1 1 1   -7  -10   34 o  143.956   9.4346  244.721   30.964  244.721   30.964   0.0000   0.0000  143.956   9.4346  ?   ?  0.000000 9.434552 
1 1 1   -7  -10   35 o  111.371   6.3016  144.719   16.023  130.084   22.923  158.699   22.405  104.313   9.6971  115.829   8.4971 -11.51530 12.89319 
1 1 1   -7  -10   36 o   82.290   6.2805   79.451   11.758   80.287   16.732   78.635   16.528   81.719   9.0846   80.871   9.0712 0.8487167 12.83810 
1 1 1   -7  -10   37 o   56.405   9.7095   39.278   12.102   39.278   12.102   0.0000   0.0000   56.405   9.7095  ?   ?  0.000000 9.709519 
1 1 1   -7  -10   38 o   48.026   13.173   30.472   14.937   0.0000   0.0000   30.472   14.937  ?   ?    48.026   13.173 0.000000 13.17331 
1 1 1   -7  -10   39 o   70.769   8.9897   61.829   14.256   0.0000   0.0000   61.829   14.256  ?   ?    70.769   8.9897 0.000000 8.989701 
1 1 1   -7  -10   40 o  111.133   8.4381  151.505   21.337   0.0000   0.0000  151.505   21.337  ?   ?   111.133   8.4381 0.000000 8.438123 
1 1 1   -7  -10   41 o  137.296   8.2772  231.699   25.931   0.0000   0.0000  231.699   25.931  ?   ?   137.296   8.2772 0.000000 8.277201 
1 1 1   -7  -10   42 o   77.798   9.2002   77.076   16.091   0.0000   0.0000   77.076   16.091  ?   ?    77.798   9.2002 0.000000 9.200187 
1 1 1   -7  -10   43 o   47.415   11.502   31.390   12.373   0.0000   0.0000   31.390   12.373  ?   ?    47.415   11.502 0.000000 11.50183 
1 1 1   -7  -10   44 o   17.107   8.6401 -46.1335   16.209   0.0000   0.0000 -46.1335   16.209  ?   ?    17.107   8.6401 0.000000 8.640082 
1 1 1   -7   -9    1 o  374.062   14.113  1610.78  120.803  1610.78  120.803   0.0000   0.0000  374.062   14.113  ?   ?  0.000000 14.11283 
1 1 1   -7   -9    2 o  306.058   8.8636  1075.89   62.123   0.0000   0.0000  1075.89   62.123  ?   ?   306.058   8.8636 0.000000 8.863554 
1 1 1   -7   -9    3 o  437.734   11.232  2202.23  112.617   0.0000   0.0000  2202.23  112.617  ?   ?   437.734   11.232 0.000000 11.23193 
1 1 1   -7   -9    4 o  319.794   8.9299  1174.67   65.402   0.0000   0.0000  1174.67   65.402  ?   ?   319.794   8.9299 0.000000 8.929898 
1 1 1   -7   -9    5 o  571.688   13.882  3757.59  181.931   0.0000   0.0000  3757.59  181.931  ?   ?   571.688   13.882 0.000000 13.88187 
1 1 1   -7   -9    6 o  466.195   11.609  2495.94  124.065   0.0000   0.0000  2495.94  124.065  ?   ?   466.195   11.609 0.000000 11.60864 
1 1 1   -7   -9    7 o  239.304   7.6944  657.552   42.156   0.0000   0.0000  657.552   42.156  ?   ?   239.304   7.6944 0.000000 7.694426 
1 1 1   -7   -9    8 o  268.585   11.293  829.392   69.380   0.0000   0.0000  829.392   69.380  ?   ?   268.585   11.293 0.000000 11.29331 
1 1 1   -7   -9    9 o  775.721   25.854  6944.85  459.111  6944.85  459.111   0.0000   0.0000  775.721   25.854  ?   ?  0.000000 25.85353 
1 1 1   -7   -9   10 o  441.228   16.016  2238.88  161.737  2238.88  161.737   0.0000   0.0000  441.228   16.016  ?   ?  0.000000 16.01648 
1 1 1   -7   -9   11 o  185.599   6.8605  395.518   29.140  375.213   41.944  414.462   40.513  180.571   10.174  189.863   9.3365 -9.292450 13.80853 
1 1 1   -7   -9   12 o  533.548   13.109  3267.44  160.344  3058.86  228.067  3471.30  225.475  515.468   19.334  549.327   17.929 -33.85889 26.36784 
1 1 1   -7   -9   13 o  589.876   14.259  3995.28  192.825  3791.59  274.040  4195.03  271.371  573.696   20.872  603.654   19.636 -29.95807 28.65658 
1 1 1   -7   -9   14 o  650.656   15.436  4863.58  230.239  4966.98  327.021  4761.96  324.212  656.446   21.761  642.695   22.038 13.75134 30.97101 
1 1 1   -7   -9   16 o  290.216   11.759  968.726   78.072   0.0000   0.0000  968.726   78.072  ?   ?   290.216   11.759 0.000000 11.75907 
1 1 1   -7   -9   17 o  918.562   21.234  9741.63  447.139  9965.56  633.710  9519.61  630.998  925.317   29.914  904.088   30.489 21.22845 42.71300 
1 1 1   -7   -9   18 o  426.713   15.389  2100.03  150.293   0.0000   0.0000  2100.03  150.293  ?   ?   426.713   15.389 0.000000 15.38919 
1 1 1   -7   -9   19 o  357.263   9.5949  1467.60   78.512  1523.30  112.291  1414.32  109.815  363.432   13.501  350.139   13.708 13.29324 19.24021 
1 1 1   -7   -9   20 o  608.768   14.597  4277.35  203.716  4475.34  289.437  4082.98  286.776  620.354   20.380  592.174   21.159 28.17957 29.37764 
1 1 1   -7   -9   21 o  289.203   8.3815  962.128   55.509  1020.18   79.774  907.641   77.289  297.303   11.728  280.344   12.054 16.95914 16.81804 
1 1 1   -7   -9   22 o  273.252   8.1564  859.250   51.036  851.875   73.335  866.177   71.069  271.486   11.811  273.847   11.345 -2.360931 16.37761 
1 1 1   -7   -9   23 o  154.586   9.5993  276.310   33.850  276.310   33.850   0.0000   0.0000  154.586   9.5993  ?   ?  0.000000 9.599253 
1 1 1   -7   -9   24 o  272.806   11.722  861.790   73.137  861.790   73.137   0.0000   0.0000  272.806   11.722  ?   ?  0.000000 11.72193 
1 1 1   -7   -9   25 o   85.505   6.1809   84.468   12.034   82.537   17.170   86.332   16.870   84.133   9.0445   86.126   8.6620 -1.992455 12.52326 
1 1 1   -7   -9   26 o  318.143   8.9731  1168.86   65.378  1094.10   93.486  1240.42   91.464  306.409   13.341  326.709   12.234 -20.30038 18.10097 
1 1 1   -7   -9   27 o  300.954   8.6449  1046.32   59.581  1038.19   85.295  1054.06   83.263  298.522   12.491  300.951   12.093 -2.428467 17.38613 
1 1 1   -7   -9   28 o   83.396   8.8758   81.258   16.708   0.0000   0.0000   81.258   16.708  ?   ?    83.396   8.8758 0.000000 8.875770 
1 1 1   -7   -9   29 o  246.249   7.7566  700.554   43.732  692.962   62.706  707.744   61.021  243.857   11.247  246.599   10.821 -2.741913 15.60722 
1 1 1   -7   -9   30 f  267.509   8.1391  828.124   49.855  771.357   71.382  882.185   69.660  256.660   12.167  275.008   11.072 -18.34808 16.45047 
1 1 1   -7   -9   31 o  135.694   6.4091  212.810   19.881  206.514   28.532  218.751   27.717  133.029   9.4166  137.068   8.8685 -4.037964 12.93532 
1 1 1   -7   -9   32 o  213.664   10.589  535.009   51.702  535.009   51.702   0.0000   0.0000  213.664   10.589  ?   ?  0.000000 10.58852 
1 1 1   -7   -9   33 o   40.596   10.981   20.040   10.464   0.0000   0.0000   20.040   10.464  ?   ?    40.596   10.981 0.000000 10.98099 
1 1 1   -7   -9   34 o  146.059   6.5207  247.903   21.778  242.947   31.317  252.544   30.307  143.465   9.5768  146.500   9.0685 -3.034103 13.18916 
1 1 1   -7   -9   35 o  120.663   9.2328  172.854   25.345  172.854   25.345   0.0000   0.0000  120.663   9.2328  ?   ?  0.000000 9.232845 
1 1 1   -7   -9   36 f   72.192   7.6255   61.873   12.429   79.882   14.818   19.133   22.829   81.995   7.9844   43.109   16.514 38.88660 18.34332 
1 1 1   -7   -9   37 o   43.464   7.0672   22.747   6.8000   24.943   9.2485   20.162   10.033   44.888   9.2938   40.032   10.719 4.855675 14.18709 
1 1 1   -7   -9   38 o  144.862   9.7415  255.832   32.162   0.0000   0.0000  255.832   32.162  ?   ?   144.862   9.7415 0.000000 9.741477 
1 1 1   -7   -9   39 o  123.697   9.7578  188.878   27.446   0.0000   0.0000  188.878   27.446  ?   ?   123.697   9.7578 0.000000 9.757768 
1 1 1   -7   -9   40 o   65.108   9.4744   53.236   13.727   0.0000   0.0000   53.236   13.727  ?   ?    65.108   9.4744 0.000000 9.474385 
1 1 1   -7   -9   41 o   41.749   12.321   23.634   12.602   0.0000   0.0000   23.634   12.602  ?   ?    41.749   12.321 0.000000 12.32135 
1 1 1   -7   -9   42 o   75.413   9.1408   72.094   15.480   0.0000   0.0000   72.094   15.480  ?   ?    75.413   9.1408 0.000000 9.140801 
1 1 1   -7   -9   43 o   19.500   8.9503  -4.4138   9.1045   0.0000   0.0000  -4.4138   9.1045  ?   ?    19.500   8.9503 0.000000 8.950263 
1 1 1   -7   -9   44 o   28.985   11.153   9.5841   10.444   0.0000   0.0000   9.5841   10.444  ?   ?    28.985   11.153 0.000000 11.15294 
1 1 1   -7   -8    1 o  323.090   12.814  1200.85   94.719  1200.85   94.719   0.0000   0.0000  323.090   12.814  ?   ?  0.000000 12.81370 
1 1 1   -7   -8    2 o  456.905   16.388  2404.85  171.374  2404.85  171.374   0.0000   0.0000  456.905   16.388  ?   ?  0.000000 16.38788 
1 1 1   -7   -8    3 o  750.373   25.266  6523.85  434.012   0.0000   0.0000  6523.85  434.012  ?   ?   750.373   25.266 0.000000 25.26648 
1 1 1   -7   -8    4 o   62.279   6.1166   44.913   8.6202   0.0000   0.0000   44.913   8.6202  ?   ?    62.279   6.1166 0.000000 6.116582 
1 1 1   -7   -8    5 o   73.268   6.0461   61.986   10.065   0.0000   0.0000   61.986   10.065  ?   ?    73.268   6.0461 0.000000 6.046122 
1 1 1   -7   -8    6 o  321.437   9.1050  1186.73   67.025   0.0000   0.0000  1186.73   67.025  ?   ?   321.437   9.1050 0.000000 9.105018 
1 1 1   -7   -8    7 f  471.743   11.715  2555.49  126.688   0.0000   0.0000  2555.49  126.688  ?   ?   471.743   11.715 0.000000 11.71468 
1 1 1   -7   -8    8 o  285.582   8.4817  936.388   55.467   0.0000   0.0000  936.388   55.467  ?   ?   285.582   8.4817 0.000000 8.481720 
1 1 1   -7   -8    9 o  610.222   14.744  4276.69  206.260   0.0000   0.0000  4276.69  206.260  ?   ?   610.222   14.744 0.000000 14.74446 
1 1 1   -7   -8   10 o  193.174   10.216  429.276   45.082   0.0000   0.0000  429.276   45.082  ?   ?   193.174   10.216 0.000000 10.21644 
1 1 1   -7   -8   11 o  992.813   32.551 11399.02  739.854 11399.02  739.854   0.0000   0.0000  992.813   32.551  ?   ?  0.000000 32.55118 
1 1 1   -7   -8   12 o  460.384   11.643  2433.52  122.781  2295.83  174.935  2567.20  172.370  446.720   17.114  472.530   15.935 -25.81039 23.38393 
1 1 1   -7   -8   13 o  592.683   14.281  4033.10  194.036  3959.47  275.809  4105.26  273.029  586.369   20.550  597.155   19.973 -10.78656 28.65660 
1 1 1   -7   -8   14 o  1065.83   34.909 13178.20  851.790 13178.20  851.790   0.0000   0.0000  1065.83   34.909  ?   ?  0.000000 34.90854 
1 1 1   -7   -8   15 o  196.975   7.0682  445.524   31.865  417.024   46.151  471.488   44.050  190.336   10.619  202.498   9.5157 -12.16164 14.25887 
1 1 1   -7   -8   16 o  236.512   10.482  643.294   56.692   0.0000   0.0000  643.294   56.692  ?   ?   236.512   10.482 0.000000 10.48205 
1 1 1   -7   -8   17 o  547.582   18.849  3459.19  236.254   0.0000   0.0000  3459.19  236.254  ?   ?   547.582   18.849 0.000000 18.84855 
1 1 1   -7   -8   18 o  799.976   18.600  7384.19  341.111  7819.60  483.891  6954.10  480.931  820.351   25.762  772.978   27.183 47.37256 37.45136 
1 1 1   -7   -8   19 o  586.971   14.164  3968.65  190.592  4014.25  270.949  3924.00  268.150  588.532   20.112  581.864   20.133 6.667786 28.45766 
1 1 1   -7   -8   20 o   69.952   6.4901   56.642   10.289   43.272   16.123   65.827   13.364   60.246   12.095   75.305   7.8566 -15.05868 14.42238 
1 1 1   -7   -8   21 o  238.654   7.6035  654.907   41.546  668.248   59.942  642.573   57.635  240.678   10.892  236.030   10.679 4.648758 15.25437 
1 1 1   -7   -8   22 o  306.969   8.7446  1084.61   61.474  1054.35   88.187  1113.22   85.739  301.936   12.769  310.412   12.072 -8.475128 17.57232 
1 1 1   -7   -8   23 o  105.242   6.3000  127.666   15.130  112.688   22.378  140.279   20.535   98.391   10.063  110.136   8.1919 -11.74416 12.97550 
1 1 1   -7   -8   24 o  134.428   9.1487  209.102   28.025  209.102   28.025   0.0000   0.0000  134.428   9.1487  ?   ?  0.000000 9.148659 
1 1 1   -7   -8   25 o  547.304   19.417  3527.07  243.229  3527.07  243.229   0.0000   0.0000  547.304   19.417  ?   ?  0.000000 19.41673 
1 1 1   -7   -8   26 o  303.259   8.7000  1061.36   60.420  1013.02   86.549  1107.32   84.387  295.087   12.825  308.838   11.942 -13.75101 17.52364 
1 1 1   -7   -8   27 o  149.834   6.4835  258.788   22.217  229.235   32.039  286.162   30.835  140.433   10.018  157.251   8.5864 -16.81717 13.19401 
1 1 1   -7   -8   28 o  122.066   6.2532  171.907   17.440  169.498   25.129  174.144   24.224  120.759   9.1454  122.495   8.6825 -1.735466 12.61052 
1 1 1   -7   -8   29 o  178.321   9.5025  369.137   38.705   0.0000   0.0000  369.137   38.705  ?   ?   178.321   9.5025 0.000000 9.502476 
1 1 1   -7   -8   30 o  369.401   9.9931  1584.91   84.547  1486.61  120.684  1679.66  118.482  354.935   14.865  378.129   13.691 -23.19345 20.20904 
1 1 1   -7   -8   31 o  210.415   7.2701  511.941   35.016  497.885   50.211  525.249   48.857  206.477   10.644  212.294   10.068 -5.816956 14.65087 
1 1 1   -7   -8   32 f  111.181   6.2992  143.097   15.990  128.814   22.914  156.654   22.323  104.756   9.6499  115.900   8.4601 -11.14423 12.83329 
1 1 1   -7   -8   33 o   88.843   6.2768   91.661   12.701   93.241   18.171   90.152   17.761   89.001   9.0309   87.513   8.9803 1.488060 12.73592 
1 1 1   -7   -8   34 o   57.458   6.1243   38.639   7.9428   41.718   11.924   36.184   10.649   59.040   9.1024   54.993   8.7392 4.046581 12.61850 
1 1 1   -7   -8   35 o   49.233   9.9811   29.673   10.879   0.0000   0.0000   29.673   10.879  ?   ?    49.233   9.9811 0.000000 9.981076 
1 1 1   -7   -8   37 o  116.563   7.1982  160.385   19.141   0.0000   0.0000  160.385   19.141  ?   ?   116.563   7.1982 0.000000 7.198216 
1 1 1   -7   -8   38 o   34.184   9.9311   14.542   8.2425   0.0000   0.0000   14.542   8.2425  ?   ?    34.184   9.9311 0.000000 9.931102 
1 1 1   -7   -8   39 o   43.775   13.011   25.331   14.012   0.0000   0.0000   25.331   14.012  ?   ?    43.775   13.011 0.000000 13.01112 
1 1 1   -7   -8   40 o   92.206   10.117  106.831   21.035   0.0000   0.0000  106.831   21.035  ?   ?    92.206   10.117 0.000000 10.11729 
1 1 1   -7   -8   41 o   37.715   11.810   18.752   11.348   0.0000   0.0000   18.752   11.348  ?   ?    37.715   11.810 0.000000 11.80988 
1 1 1   -7   -8   42 o   18.427   8.7786 -11.0315   10.233   0.0000   0.0000 -11.0315   10.233  ?   ?    18.427   8.7786 0.000000 8.778561 
1 1 1   -7   -8   43 o   56.748   10.985   43.433   13.774   0.0000   0.0000   43.433   13.774  ?   ?    56.748   10.985 0.000000 10.98534 
1 1 1   -7   -8   44 o   18.527   8.6924  -7.2941   9.3397   0.0000   0.0000  -7.2941   9.3397  ?   ?    18.527   8.6924 0.000000 8.692446 
1 1 1   -7   -7    1 o  486.478   12.241  2718.89  136.403  2754.35  192.133  2682.84  193.683  489.104   17.162  482.658   17.534 6.446533 24.53522 
1 1 1   -7   -7    2 o  885.890   29.301  9099.44  594.237  9099.44  594.237   0.0000   0.0000  885.890   29.301  ?   ?  0.000000 29.30072 
1 1 1   -7   -7    3 o  436.091   15.813  2190.21  157.824  2190.21  157.824   0.0000   0.0000  436.091   15.813  ?   ?  0.000000 15.81308 
1 1 1   -7   -7    4 o  692.006   23.493  5541.27  372.143   0.0000   0.0000  5541.27  372.143  ?   ?   692.006   23.493 0.000000 23.49260 
1 1 1   -7   -7    5 o  144.592   6.5383  240.293   21.616   0.0000   0.0000  240.293   21.616  ?   ?   144.592   6.5383 0.000000 6.538262 
1 1 1   -7   -7    6 o  700.623   16.811  5651.22  270.005   0.0000   0.0000  5651.22  270.005  ?   ?   700.623   16.811 0.000000 16.81080 
1 1 1   -7   -7    7 o  205.328   7.1927  484.185   33.804   0.0000   0.0000  484.185   33.804  ?   ?   205.328   7.1927 0.000000 7.192737 
1 1 1   -7   -7    8 o  558.463   13.612  3582.63  174.265   0.0000   0.0000  3582.63  174.265  ?   ?   558.463   13.612 0.000000 13.61184 
1 1 1   -7   -7    9 o  1016.42   23.692 11905.87  552.051   0.0000   0.0000 11905.87  552.051  ?   ?   1016.42   23.692 0.000000 23.69230 
1 1 1   -7   -7   10 o  204.135   7.0906  478.414   33.131   0.0000   0.0000  478.414   33.131  ?   ?   204.135   7.0906 0.000000 7.090587 
1 1 1   -7   -7   11 f  839.474   27.862  8132.78  535.446   0.0000   0.0000  8132.78  535.446  ?   ?   839.474   27.862 0.000000 27.86195 
1 1 1   -7   -7   12 o  812.211   27.035  7610.50  502.683   0.0000   0.0000  7610.50  502.683  ?   ?   812.211   27.035 0.000000 27.03537 
1 1 1   -7   -7   13 o  749.048   25.134  6470.29  430.978   0.0000   0.0000  6470.29  430.978  ?   ?   749.048   25.134 0.000000 25.13402 
1 1 1   -7   -7   14 o  291.693   11.810  978.036   78.807   0.0000   0.0000  978.036   78.807  ?   ?   291.693   11.810 0.000000 11.80972 
1 1 1   -7   -7   15 f  494.308   12.327  2804.86  139.690  2613.08  198.962  2991.30  196.172  476.341   18.254  509.871   16.806 -33.53055 24.81243 
1 1 1   -7   -7   16 o  588.654   20.042  3994.88  270.067   0.0000   0.0000  3994.88  270.067  ?   ?   588.654   20.042 0.000000 20.04224 
1 1 1   -7   -7   17 o  471.627   16.633  2562.65  179.550   0.0000   0.0000  2562.65  179.550  ?   ?   471.627   16.633 0.000000 16.63295 
1 1 1   -7   -7   18 o  568.597   19.492  3735.42  253.702   0.0000   0.0000  3735.42  253.702  ?   ?   568.597   19.492 0.000000 19.49231 
1 1 1   -7   -7   19 o  331.081   9.1577  1259.84   69.439  1246.05   99.620  1272.87   96.842  328.777   13.244  332.372   12.733 -3.595245 18.37273 
1 1 1   -7   -7   20 o  260.983   7.9324  782.869   47.404  815.141   68.444  753.117   65.718  265.949   11.252  255.614   11.242 10.33565 15.90583 
1 1 1   -7   -7   21 o  277.779   8.2217  887.341   52.298  906.949   75.290  869.059   72.698  280.362   11.740  274.457   11.581 5.904358 16.49072 
1 1 1   -7   -7   22 o  514.350   12.718  3053.20  149.959  3050.36  213.517  3055.96  210.661  511.968   18.221  512.550   17.956 -0.5816956 25.58230 
1 1 1   -7   -7   23 o  420.276   10.869  2037.81  104.634  1985.53  149.310  2088.27  146.675  413.360   15.786  424.176   15.108 -10.81607 21.85025 
1 1 1   -7   -7   24 o  535.411   13.205  3318.34  162.078  3246.51  230.626  3388.43  227.825  526.427   19.142  538.211   18.492 -11.78308 26.61577 
1 1 1   -7   -7   25 o  118.241   9.0301  162.042   24.292  162.042   24.292   0.0000   0.0000  118.241   9.0301  ?   ?  0.000000 9.030149 
1 1 1   -7   -7   26 o  290.926   12.226  982.949   81.356  982.949   81.356   0.0000   0.0000  290.926   12.226  ?   ?  0.000000 12.22580 
1 1 1   -7   -7   27 o  377.343   10.092  1647.79   87.221  1570.58  124.631  1721.91  122.106  366.347   14.871  384.116   13.890 -17.76892 20.34863 
1 1 1   -7   -7   28 f   91.879   6.3226   97.593   13.236   78.570   18.758  116.455   18.679   81.760   10.232  100.138   8.2088 -18.37798 13.11749 
1 1 1   -7   -7   29 o  320.327   9.0561  1187.36   66.435  1111.38   95.116  1259.74   92.832  308.119   13.499  328.630   12.344 -20.51160 18.29192 
1 1 1   -7   -7   30 o  182.272   9.5792  386.089   39.886   0.0000   0.0000  386.089   39.886  ?   ?   182.272   9.5792 0.000000 9.579203 
1 1 1   -7   -7   31 o  107.780   7.1285  134.665   17.514  117.450   22.043  164.139   28.843  100.116   9.7270  118.253   10.757 -18.13670 14.50284 
1 1 1   -7   -7   32 o   88.810   7.3814   91.826   14.892   0.0000   0.0000   91.826   14.892  ?   ?    88.810   7.3814 0.000000 7.381379 
1 1 1   -7   -7   33 o  165.110   7.3916  316.526   27.906   0.0000   0.0000  316.526   27.906  ?   ?   165.110   7.3916 0.000000 7.391550 
1 1 1   -7   -7   34 o  157.101   7.3086  287.366   26.249   0.0000   0.0000  287.366   26.249  ?   ?   157.101   7.3086 0.000000 7.308555 
1 1 1   -7   -7   36 o  143.052   7.3263  240.209   23.946   0.0000   0.0000  240.209   23.946  ?   ?   143.052   7.3263 0.000000 7.326343 
1 1 1   -7   -7   37 o  123.211   13.118  190.176   36.485   0.0000   0.0000  190.176   36.485  ?   ?   123.211   13.118 0.000000 13.11848 
1 1 1   -7   -7   38 o   38.507   9.7209   18.596   8.5808   0.0000   0.0000   18.596   8.5808  ?   ?    38.507   9.7209 0.000000 9.720852 
1 1 1   -7   -7   39 o   69.962   7.7957   59.113   12.291   0.0000   0.0000   59.113   12.291  ?   ?    69.962   7.7957 0.000000 7.795747 
1 1 1   -7   -7   40 o   90.303   10.076  102.173   20.503   0.0000   0.0000  102.173   20.503  ?   ?    90.303   10.076 0.000000 10.07586 
1 1 1   -7   -7   41 o   44.446   13.773   27.258   15.478   0.0000   0.0000   27.258   15.478  ?   ?    44.446   13.773 0.000000 13.77295 
1 1 1   -7   -7   42 o  113.919   8.1387  159.759   21.114   0.0000   0.0000  159.759   21.114  ?   ?   113.919   8.1387 0.000000 8.138689 
1 1 1   -7   -7   43 o   28.395   11.020   8.5145   10.261   0.0000   0.0000   8.5145   10.261  ?   ?    28.395   11.020 0.000000 11.02037 
1 1 1   -7   -7   44 f   45.048   11.322   28.077   11.678   0.0000   0.0000   28.077   11.678  ?   ?    45.048   11.322 0.000000 11.32245 
1 1 1   -7   -6    1 o  1166.82   26.774 15718.28  716.177 15724.04  1012.29 15712.51  1013.37  1162.20   38.046  1161.74   38.102 0.4527588 53.84473 
1 1 1   -7   -6    2 o  1029.96   23.778 12235.51  561.428 12491.31  793.310 11978.85  794.651  1037.02   33.414  1015.18   34.194 21.83301 47.80921 
1 1 1   -7   -6    3 o  365.156   13.931  1534.27  116.400  1534.27  116.400   0.0000   0.0000  365.156   13.931  ?   ?  0.000000 13.93068 
1 1 1   -7   -6    4 o  485.462   17.218  2716.35  191.312  2716.35  191.312   0.0000   0.0000  485.462   17.218  ?   ?  0.000000 17.21778 
1 1 1   -7   -6    5 o  356.025   9.7142  1456.08   79.210  1426.14  110.893  1487.27  113.183  351.950   13.771  359.426   13.762 -7.476257 19.46857 
1 1 1   -7   -6    6 o  616.622   14.913  4373.35  210.812   0.0000   0.0000  4373.35  210.812  ?   ?   616.622   14.913 0.000000 14.91339 
1 1 1   -7   -6    7 o  333.271   9.2365  1275.65   70.500   0.0000   0.0000  1275.65   70.500  ?   ?   333.271   9.2365 0.000000 9.236537 
1 1 1   -7   -6    8 f  287.004   8.5634  945.856   56.279   0.0000   0.0000  945.856   56.279  ?   ?   287.004   8.5634 0.000000 8.563372 
1 1 1   -7   -6    9 o  311.460   8.9298  1113.72   63.693   0.0000   0.0000  1113.72   63.693  ?   ?   311.460   8.9298 0.000000 8.929751 
1 1 1   -7   -6   10 o  223.709   7.2533  574.489   37.149   0.0000   0.0000  574.489   37.149  ?   ?   223.709   7.2533 0.000000 7.253286 
1 1 1   -7   -6   11 o  698.096   16.678  5597.47  266.903   0.0000   0.0000  5597.47  266.903  ?   ?   698.096   16.678 0.000000 16.67784 
1 1 1   -7   -6   12 o  593.501   20.496  4054.52  278.450   0.0000   0.0000  4054.52  278.450  ?   ?   593.501   20.496 0.000000 20.49646 
1 1 1   -7   -6   14 o  368.205   10.298  1556.58   86.838   0.0000   0.0000  1556.58   86.838  ?   ?   368.205   10.298 0.000000 10.29789 
1 1 1   -7   -6   15 o  674.310   16.192  5224.66  250.293   0.0000   0.0000  5224.66  250.293  ?   ?   674.310   16.192 0.000000 16.19160 
1 1 1   -7   -6   16 o  666.219   16.145  5102.21  246.575   0.0000   0.0000  5102.21  246.575  ?   ?   666.219   16.145 0.000000 16.14479 
1 1 1   -7   -6   17 o  433.123   11.287  2155.41  111.970   0.0000   0.0000  2155.41  111.970  ?   ?   433.123   11.287 0.000000 11.28654 
1 1 1   -7   -6   18 o  470.612   16.617  2553.73  178.993   0.0000   0.0000  2553.73  178.993  ?   ?   470.612   16.617 0.000000 16.61712 
1 1 1   -7   -6   19 o  259.629   11.019  776.105   65.437   0.0000   0.0000  776.105   65.437  ?   ?   259.629   11.019 0.000000 11.01937 
1 1 1   -7   -6   20 o  425.009   8.9531  2075.09   87.231  2088.71  151.008  2068.27  106.863  425.171   15.519  423.926   11.005 1.244751 19.02533 
1 1 1   -7   -6   21 o  243.585   7.7364  682.176   43.146   0.0000   0.0000  682.176   43.146  ?   ?   243.585   7.7364 0.000000 7.736428 
1 1 1   -7   -6   22 o  302.614   8.7819  1053.85   60.858   0.0000   0.0000  1053.85   60.858  ?   ?   302.614   8.7819 0.000000 8.781887 
1 1 1   -7   -6   23 o  258.493   8.1263  769.072   48.095   0.0000   0.0000  769.072   48.095  ?   ?   258.493   8.1263 0.000000 8.126348 
1 1 1   -7   -6   24 o  267.139   6.7450  820.547   41.273  779.777   70.766  841.566   50.810  259.545   11.925  270.339   8.2082 -10.79361 14.47721 
1 1 1   -7   -6   25 o  226.058   6.1813  587.619   32.003  451.876   54.644  658.489   39.483  197.257   12.143  239.178   7.2092 -41.92039 14.12158 
1 1 1   -7   -6   26 o  401.335   10.807  1863.58   99.340  1809.09  137.491  1923.09  143.691  393.600   15.267  405.725   15.477 -12.12509 21.73976 
1 1 1   -7   -6   27 o  389.077   15.612  1773.77  138.967   0.0000   0.0000  1773.77  138.967  ?   ?   389.077   15.612 0.000000 15.61204 
1 1 1   -7   -6   28 o  166.858   7.1063  321.227   27.120   0.0000   0.0000  321.227   27.120  ?   ?   166.858   7.1063 0.000000 7.106300 
1 1 1   -7   -6   29 o  133.722   6.9718  206.547   21.298   0.0000   0.0000  206.547   21.298  ?   ?   133.722   6.9718 0.000000 6.971814 
1 1 1   -7   -6   30 o  273.721   11.557  873.808   72.356   0.0000   0.0000  873.808   72.356  ?   ?   273.721   11.557 0.000000 11.55711 
1 1 1   -7   -6   31 o  102.646   8.7380  122.867   20.366   0.0000   0.0000  122.867   20.366  ?   ?   102.646   8.7380 0.000000 8.737996 
1 1 1   -7   -6   32 o  162.976   7.3131  307.645   27.253   0.0000   0.0000  307.645   27.253  ?   ?   162.976   7.3131 0.000000 7.313104 
1 1 1   -7   -6   33 o  226.641   8.0482  596.936   41.749   0.0000   0.0000  596.936   41.749  ?   ?   226.641   8.0482 0.000000 8.048201 
1 1 1   -7   -6   34 o   84.538   14.315   88.070   26.753   0.0000   0.0000   88.070   26.753  ?   ?    84.538   14.315 0.000000 14.31461 
1 1 1   -7   -6   35 o   73.162   7.9076   63.253   13.052   0.0000   0.0000   63.253   13.052  ?   ?    73.162   7.9076 0.000000 7.907555 
1 1 1   -7   -6   36 o   42.884   9.3926   22.592   8.9776   0.0000   0.0000   22.592   8.9776  ?   ?    42.884   9.3926 0.000000 9.392570 
1 1 1   -7   -6   37 o   41.129   10.052   21.080   9.3961   0.0000   0.0000   21.080   9.3961  ?   ?    41.129   10.052 0.000000 10.05188 
1 1 1   -7   -6   38 o   60.614   16.322   50.165   23.183   0.0000   0.0000   50.165   23.183  ?   ?    60.614   16.322 0.000000 16.32245 
1 1 1   -7   -6   39 o   73.305   7.8187   64.781   12.937   0.0000   0.0000   64.781   12.937  ?   ?    73.305   7.8187 0.000000 7.818696 
1 1 1   -7   -6   40 o   62.163   8.6449   47.646   11.987   0.0000   0.0000   47.646   11.987  ?   ?    62.163   8.6449 0.000000 8.644871 
1 1 1   -7   -6   41 o  105.442   8.0105  135.289   19.218   0.0000   0.0000  135.289   19.218  ?   ?   105.442   8.0105 0.000000 8.010530 
1 1 1   -7   -6   42 o   51.615   12.560   36.594   14.719   0.0000   0.0000   36.594   14.719  ?   ?    51.615   12.560 0.000000 12.56026 
1 1 1   -7   -6   43 o   43.690   11.100   25.949   11.138   0.0000   0.0000   25.949   11.138  ?   ?    43.690   11.100 0.000000 11.10034 
1 1 1   -7   -6   44 o   96.930   8.5529  118.354   18.810   0.0000   0.0000  118.354   18.810  ?   ?    96.930   8.5529 0.000000 8.552900 
1 1 1   -7   -5    1 o  154.522   6.6864  274.310   23.629  286.274   33.176  261.993   33.664  157.705   9.2167  150.801   9.7906 6.903809 13.44632 
1 1 1   -7   -5    2 o  709.360   16.830  5784.46  273.687  5874.93  386.540  5693.51  387.566  713.491   23.665  702.286   24.109 11.20532 33.78273 
1 1 1   -7   -5    3 o  414.728   10.840  1975.51  102.967  1903.56  145.064  2048.57  146.178  406.654   15.590  421.931   15.137 -15.27612 21.72964 
1 1 1   -7   -5    4 o   45.451   9.1522   24.558   9.2058   24.558   9.2058   0.0000   0.0000   45.451   9.1522  ?   ?  0.000000 9.152174 
1 1 1   -7   -5    5 o  749.653   25.113  6509.26  430.965  6509.26  430.965   0.0000   0.0000  749.653   25.113  ?   ?  0.000000 25.11284 
1 1 1   -7   -5    6 o  826.164   19.316  7869.10  365.840  7774.55  516.033  7964.65  518.730  818.292   27.548  828.320   27.355 -10.02783 38.82264 
1 1 1   -7   -5    7 o  358.676   9.8762  1477.85   81.129   0.0000   0.0000  1477.85   81.129  ?   ?   358.676   9.8762 0.000000 9.876182 
1 1 1   -7   -5    8 o  531.978   13.271  3251.12  161.849   0.0000   0.0000  3251.12  161.849  ?   ?   531.978   13.271 0.000000 13.27145 
1 1 1   -7   -5    9 o  204.419   7.1917  479.820   33.649   0.0000   0.0000  479.820   33.649  ?   ?   204.419   7.1917 0.000000 7.191711 
1 1 1   -7   -5   10 o  865.083   20.290  8607.77  402.375   0.0000   0.0000  8607.77  402.375  ?   ?   865.083   20.290 0.000000 20.28961 
1 1 1   -7   -5   11 o  393.397   10.442  1776.58   94.091   0.0000   0.0000  1776.58   94.091  ?   ?   393.397   10.442 0.000000 10.44244 
1 1 1   -7   -5   13 o  389.021   14.823  1739.99  131.951   0.0000   0.0000  1739.99  131.951  ?   ?   389.021   14.823 0.000000 14.82294 
1 1 1   -7   -5   14 o  372.770   14.426  1597.83  123.047   0.0000   0.0000  1597.83  123.047  ?   ?   372.770   14.426 0.000000 14.42613 
1 1 1   -7   -5   15 o  573.339   14.420  3777.35  189.378   0.0000   0.0000  3777.35  189.378  ?   ?   573.339   14.420 0.000000 14.41990 
1 1 1   -7   -5   16 o  289.004   8.7925  959.040   58.185   0.0000   0.0000  959.040   58.185  ?   ?   289.004   8.7925 0.000000 8.792484 
1 1 1   -7   -5   17 o  754.893   17.934  6559.17  310.355   0.0000   0.0000  6559.17  310.355  ?   ?   754.893   17.934 0.000000 17.93386 
1 1 1   -7   -5   18 o  532.672   13.297  3261.76  162.368   0.0000   0.0000  3261.76  162.368  ?   ?   532.672   13.297 0.000000 13.29662 
1 1 1   -7   -5   19 o  441.934   15.811  2253.47  159.928   0.0000   0.0000  2253.47  159.928  ?   ?   441.934   15.811 0.000000 15.81134 
1 1 1   -7   -5   20 o  327.925   12.710  1239.82   95.367   0.0000   0.0000  1239.82   95.367  ?   ?   327.925   12.710 0.000000 12.71008 
1 1 1   -7   -5   21 o  205.758   7.2549  486.717   34.167   0.0000   0.0000  486.717   34.167  ?   ?   205.758   7.2549 0.000000 7.254865 
1 1 1   -7   -5   22 o  323.424   9.3039  1204.09   68.911   0.0000   0.0000  1204.09   68.911  ?   ?   323.424   9.3039 0.000000 9.303934 
1 1 1   -7   -5   23 o   37.303   8.9524   16.652   7.5579   0.0000   0.0000   16.652   7.5579  ?   ?    37.303   8.9524 0.000000 8.952415 
1 1 1   -7   -5   24 o  343.615   9.6428  1361.16   75.883   0.0000   0.0000  1361.16   75.883  ?   ?   343.615   9.6428 0.000000 9.642824 
1 1 1   -7   -5   25 o  355.422   9.8911  1457.93   80.513   0.0000   0.0000  1457.93   80.513  ?   ?   355.422   9.8911 0.000000 9.891111 
1 1 1   -7   -5   26 o  205.730   7.4919  487.749   35.275   0.0000   0.0000  487.749   35.275  ?   ?   205.730   7.4919 0.000000 7.491931 
1 1 1   -7   -5   27 o  372.139   15.178  1620.21  129.213   0.0000   0.0000  1620.21  129.213  ?   ?   372.139   15.178 0.000000 15.17799 
1 1 1   -7   -5   28 o   90.060   11.754   95.682   23.688   0.0000   0.0000   95.682   23.688  ?   ?    90.060   11.754 0.000000 11.75390 
1 1 1   -7   -5   29 o  141.252   6.9483  230.358   22.430   0.0000   0.0000  230.358   22.430  ?   ?   141.252   6.9483 0.000000 6.948314 
1 1 1   -7   -5   30 o  203.914   7.5300  480.362   35.139   0.0000   0.0000  480.362   35.139  ?   ?   203.914   7.5300 0.000000 7.529988 
1 1 1   -7   -5   31 o  224.692   10.462  588.258   53.744   0.0000   0.0000  588.258   53.744  ?   ?   224.692   10.462 0.000000 10.46243 
1 1 1   -7   -5   32 o  163.344   9.2995  310.891   34.679   0.0000   0.0000  310.891   34.679  ?   ?   163.344   9.2995 0.000000 9.299537 
1 1 1   -7   -5   33 o  135.527   7.1379  213.145   22.099   0.0000   0.0000  213.145   22.099  ?   ?   135.527   7.1379 0.000000 7.137945 
1 1 1   -7   -5   34 o   0.0000   0.0000 -18.7600   4.8429   0.0000   0.0000 -18.7600   4.8429  ?   ?    0.0000   0.0000 0.000000 0.000000 
1 1 1   -7   -5   35 o   97.806   7.2773  112.029   16.200   0.0000   0.0000  112.029   16.200  ?   ?    97.806   7.2773 0.000000 7.277259 
1 1 1   -7   -5   36 o  125.979   7.2049  186.070   20.721   0.0000   0.0000  186.070   20.721  ?   ?   125.979   7.2049 0.000000 7.204891 
1 1 1   -7   -5   37 o   32.550   9.9436   12.814   8.1030   0.0000   0.0000   12.814   8.1030  ?   ?    32.550   9.9436 0.000000 9.943587 
1 1 1   -7   -5   38 o  130.642   7.2879  201.927   21.740   0.0000   0.0000  201.927   21.740  ?   ?   130.642   7.2879 0.000000 7.287911 
1 1 1   -7   -5   39 o   67.718   16.804   64.408   25.962   0.0000   0.0000   64.408   25.962  ?   ?    67.718   16.804 0.000000 16.80420 
1 1 1   -7   -5   40 o   35.082   10.183   15.650   8.6698   0.0000   0.0000   15.650   8.6698  ?   ?    35.082   10.183 0.000000 10.18327 
1 1 1   -7   -5   41 o   42.818   9.7924   23.517   9.4026   0.0000   0.0000   23.517   9.4026  ?   ?    42.818   9.7924 0.000000 9.792442 
1 1 1   -7   -5   42 o   31.250   12.362   9.6891   13.121   0.0000   0.0000   9.6891   13.121  ?   ?    31.250   12.362 0.000000 12.36206 
1 1 1   -7   -5   43 o   29.822   11.337   9.9515   10.706   0.0000   0.0000   9.9515   10.706  ?   ?    29.822   11.337 0.000000 11.33738 
1 1 1   -7   -5   44 o   44.442   11.822   27.478   12.254   0.0000   0.0000   27.478   12.254  ?   ?    44.442   11.822 0.000000 11.82232 
1 1 1   -7   -4    1 o  1079.67   24.840 13434.93  614.806 13621.19  869.220 13248.46  869.714  1083.65   35.036  1068.52   35.555 15.13330 49.91660 
1 1 1   -7   -4    2 o  170.766   6.8873  334.948   26.907  360.312   37.788  308.861   38.322  176.977   9.3470  163.748   10.260 13.22887 13.87945 
1 1 1   -7   -4    3 o  550.402   13.534  3479.35  170.768  3545.90  240.997  3412.25  242.010  554.784   18.977  544.150   19.432 10.63477 27.16104 
1 1 1   -7   -4    4 o  768.446   18.088  6796.51  318.641  6746.27  450.012  6847.02  451.243  763.568   25.745  769.290   25.623 -5.721191 36.32290 
1 1 1   -7   -4    5 o  653.168   22.199  4930.66  331.907  4930.66  331.907   0.0000   0.0000  653.168   22.199  ?   ?  0.000000 22.19852 
1 1 1   -7   -4    6 o  345.199   13.417  1371.74  105.969  1371.74  105.969   0.0000   0.0000  345.199   13.417  ?   ?  0.000000 13.41650 
1 1 1   -7   -4    7 o  116.707   6.3400  156.673   16.899  171.430   23.242  140.122   24.614  121.947   8.3644  110.047   9.8611 11.89938 12.93074 
1 1 1   -7   -4    8 o  254.671   8.0795  744.782   47.110   0.0000   0.0000  744.782   47.110  ?   ?   254.671   8.0795 0.000000 8.079454 
1 1 1   -7   -4    9 o  1566.88   35.855 28518.06  1287.90   0.0000   0.0000 28518.06  1287.90  ?   ?   1566.88   35.855 0.000000 35.85481 
1 1 1   -7   -4   10 o  388.931   10.242  1736.59   91.236   0.0000   0.0000  1736.59   91.236  ?   ?   388.931   10.242 0.000000 10.24170 
1 1 1   -7   -4   12 o  1307.25   30.159 19711.97  903.807   0.0000   0.0000 19711.97  903.807  ?   ?   1307.25   30.159 0.000000 30.15913 
1 1 1   -7   -4   13 o  727.180   17.403  6074.45  290.117   0.0000   0.0000  6074.45  290.117  ?   ?   727.180   17.403 0.000000 17.40331 
1 1 1   -7   -4   14 o  467.293   16.984  2511.94  181.639   0.0000   0.0000  2511.94  181.639  ?   ?   467.293   16.984 0.000000 16.98415 
1 1 1   -7   -4   15 o  316.851   13.094  1154.46   94.908   0.0000   0.0000  1154.46   94.908  ?   ?   316.851   13.094 0.000000 13.09436 
1 1 1   -7   -4   16 f  574.497   14.007  3790.84  184.477   0.0000   0.0000  3790.84  184.477  ?   ?   574.497   14.007 0.000000 14.00736 
1 1 1   -7   -4   17 o  631.922   15.466  4591.02  224.046   0.0000   0.0000  4591.02  224.046  ?   ?   631.922   15.466 0.000000 15.46587 
1 1 1   -7   -4   18 o  603.095   15.116  4186.99  208.829   0.0000   0.0000  4186.99  208.829  ?   ?   603.095   15.116 0.000000 15.11640 
1 1 1   -7   -4   19 o  525.059   12.867  3170.95  154.874   0.0000   0.0000  3170.95  154.874  ?   ?   525.059   12.867 0.000000 12.86679 
1 1 1   -7   -4   20 o  306.806   12.171  1084.86   85.432   0.0000   0.0000  1084.86   85.432  ?   ?   306.806   12.171 0.000000 12.17084 
1 1 1   -7   -4   21 o  446.915   15.994  2311.33  163.595   0.0000   0.0000  2311.33  163.595  ?   ?   446.915   15.994 0.000000 15.99357 
1 1 1   -7   -4   22 o  221.382   7.4925  563.633   37.970   0.0000   0.0000  563.633   37.970  ?   ?   221.382   7.4925 0.000000 7.492502 
1 1 1   -7   -4   23 o  283.834   8.5876  927.373   55.813   0.0000   0.0000  927.373   55.813  ?   ?   283.834   8.5876 0.000000 8.587605 
1 1 1   -7   -4   24 o  308.927   9.0278  1099.51   63.866   0.0000   0.0000  1099.51   63.866  ?   ?   308.927   9.0278 0.000000 9.027774 
1 1 1   -7   -4   25 o  208.402   7.4674  500.153   35.618   0.0000   0.0000  500.153   35.618  ?   ?   208.402   7.4674 0.000000 7.467424 
1 1 1   -7   -4   26 o  254.267   8.2356  745.389   47.942   0.0000   0.0000  745.389   47.942  ?   ?   254.267   8.2356 0.000000 8.235627 
1 1 1   -7   -4   27 o  313.989   9.2819  1138.92   66.738   0.0000   0.0000  1138.92   66.738  ?   ?   313.989   9.2819 0.000000 9.281858 
1 1 1   -7   -4   28 o   55.757   14.624   37.640   18.921   0.0000   0.0000   37.640   18.921  ?   ?    55.757   14.624 0.000000 14.62428 
1 1 1   -7   -4   29 o  115.291   11.792  155.990   30.727   0.0000   0.0000  155.990   30.727  ?   ?   115.291   11.792 0.000000 11.79169 
1 1 1   -7   -4   30 o   60.576   15.155   44.801   20.991   0.0000   0.0000   44.801   20.991  ?   ?    60.576   15.155 0.000000 15.15493 
1 1 1   -7   -4   31 o  411.091   11.182  1969.72  105.284   0.0000   0.0000  1969.72  105.284  ?   ?   411.091   11.182 0.000000 11.18224 
1 1 1   -7   -4   32 o  158.161   7.3374  289.684   26.531   0.0000   0.0000  289.684   26.531  ?   ?   158.161   7.3374 0.000000 7.337415 
1 1 1   -7   -4   34 o   36.717   10.109   16.324   8.7771   0.0000   0.0000   16.324   8.7771  ?   ?    36.717   10.109 0.000000 10.10870 
1 1 1   -7   -4   35 o   62.841   7.9639   46.825   11.215   0.0000   0.0000   46.825   11.215  ?   ?    62.841   7.9639 0.000000 7.963930 
1 1 1   -7   -4   36 o   34.997   9.5594   14.990   7.8846   0.0000   0.0000   14.990   7.8846  ?   ?    34.997   9.5594 0.000000 9.559382 
1 1 1   -7   -4   37 o   63.065   8.1970   47.680   11.571   0.0000   0.0000   47.680   11.571  ?   ?    63.065   8.1970 0.000000 8.197005 
1 1 1   -7   -4   38 o   85.315   7.5579   86.609   14.629   0.0000   0.0000   86.609   14.629  ?   ?    85.315   7.5579 0.000000 7.557900 
1 1 1   -7   -4   39 o   80.870   7.8612   78.604   14.390   0.0000   0.0000   78.604   14.390  ?   ?    80.870   7.8612 0.000000 7.861196 
1 1 1   -7   -4   41 o   19.930   8.5509   0.3467   7.0016   0.0000   0.0000   0.3467   7.0016  ?   ?    19.930   8.5509 0.000000 8.550856 
1 1 1   -7   -4   42 o   41.152   10.372   22.210   9.7795   0.0000   0.0000   22.210   9.7795  ?   ?    41.152   10.372 0.000000 10.37159 
1 1 1   -7   -4   43 o   54.711   10.799   39.734   13.063   0.0000   0.0000   39.734   13.063  ?   ?    54.711   10.799 0.000000 10.79910 
1 1 1   -7   -4   44 o   29.798   11.296   10.081   10.610   0.0000   0.0000   10.081   10.610  ?   ?    29.798   11.296 0.000000 11.29622 
1 1 1   -7   -3    1 o  627.070   15.119  4516.05  217.336  4618.63  307.231  4413.29  307.487  633.198   21.195  618.871   21.707 14.32758 30.33867 
1 1 1   -7   -3    2 o  769.257   18.096  6803.79  319.118  6591.06  451.092  7016.92  451.509  755.443   26.087  779.667   25.295 -24.22467 36.33649 
1 1 1   -7   -3    3 o  346.551   9.6096  1378.98   76.269  1364.19  107.493  1393.99  108.233  344.379   13.643  348.131   13.588 -3.751373 19.25508 
1 1 1   -7   -3    4 o  248.662   7.9710  710.021   45.380  711.117   63.830  708.900   64.528  248.635   11.228  248.235   11.369 0.3999634 15.97889 
1 1 1   -7   -3    5 o  366.892   9.9830  1546.26   83.887  1558.34  118.099  1533.96  119.178  367.939   14.027  365.018   14.270 2.920837 20.00964 
1 1 1   -7   -3    6 o  188.393   9.9345  408.559   42.753  408.559   42.753   0.0000   0.0000  188.393   9.9345  ?   ?  0.000000 9.934454 
1 1 1   -7   -3    7 o  617.434   21.115  4403.19  298.432  4403.19  298.432   0.0000   0.0000  617.434   21.115  ?   ?  0.000000 21.11521 
1 1 1   -7   -3    8 o  1274.07   29.217 18808.46  853.360 18698.31  1205.42 18919.13  1208.25  1262.66   41.701  1270.21   41.550 -7.545410 58.86740 
1 1 1   -7   -3    9 o  611.873   14.767  4301.01  207.133   0.0000   0.0000  4301.01  207.133  ?   ?   611.873   14.767 0.000000 14.76687 
1 1 1   -7   -3   11 o  1141.16   26.352 15001.12  689.392   0.0000   0.0000 15001.12  689.392  ?   ?   1141.16   26.352 0.000000 26.35244 
1 1 1   -7   -3   12 o  1026.37   23.599 12120.86  555.261   0.0000   0.0000 12120.86  555.261  ?   ?   1026.37   23.599 0.000000 23.59901 
1 1 1   -7   -3   13 o  470.856   11.718  2543.73  126.486   0.0000   0.0000  2543.73  126.486  ?   ?   470.856   11.718 0.000000 11.71807 
1 1 1   -7   -3   14 o  605.860   14.948  4214.74  207.619   0.0000   0.0000  4214.74  207.619  ?   ?   605.860   14.948 0.000000 14.94843 
1 1 1   -7   -3   15 f  905.013   30.010  9472.32  621.747   0.0000   0.0000  9472.32  621.747  ?   ?   905.013   30.010 0.000000 30.00964 
1 1 1   -7   -3   16 o  356.657   14.146  1463.34  115.433   0.0000   0.0000  1463.34  115.433  ?   ?   356.657   14.146 0.000000 14.14630 
1 1 1   -7   -3   17 o  439.717   11.198  2221.14  112.783   0.0000   0.0000  2221.14  112.783  ?   ?   439.717   11.198 0.000000 11.19754 
1 1 1   -7   -3   18 o  512.184   12.611  3014.51  148.070   0.0000   0.0000  3014.51  148.070  ?   ?   512.184   12.611 0.000000 12.61073 
1 1 1   -7   -3   19 o  393.888   10.365  1783.52   93.510   0.0000   0.0000  1783.52   93.510  ?   ?   393.888   10.365 0.000000 10.36486 
1 1 1   -7   -3   20 o   85.286   6.6600   83.976   12.918   0.0000   0.0000   83.976   12.918  ?   ?    85.286   6.6600 0.000000 6.659956 
1 1 1   -7   -3   21 o   45.818   9.3540   25.008   9.4922   0.0000   0.0000   25.008   9.4922  ?   ?    45.818   9.3540 0.000000 9.354033 
1 1 1   -7   -3   22 o  144.414   8.7309  240.615   28.770   0.0000   0.0000  240.615   28.770  ?   ?   144.414   8.7309 0.000000 8.730913 
1 1 1   -7   -3   23 o  307.324   9.0661  1087.53   63.803   0.0000   0.0000  1087.53   63.803  ?   ?   307.324   9.0661 0.000000 9.066109 
1 1 1   -7   -3   24 o  297.362   9.0281  1018.73   61.472   0.0000   0.0000  1018.73   61.472  ?   ?   297.362   9.0281 0.000000 9.028075 
1 1 1   -7   -3   25 o  210.549   7.6444  510.590   36.836   0.0000   0.0000  510.590   36.836  ?   ?   210.549   7.6444 0.000000 7.644359 
1 1 1   -7   -3   26 o  214.280   7.5494  529.046   37.027   0.0000   0.0000  529.046   37.027  ?   ?   214.280   7.5494 0.000000 7.549408 
1 1 1   -7   -3   27 o  255.567   8.2627  753.503   48.345   0.0000   0.0000  753.503   48.345  ?   ?   255.567   8.2627 0.000000 8.262719 
1 1 1   -7   -3   28 o   95.242   6.8780  104.949   14.916   0.0000   0.0000  104.949   14.916  ?   ?    95.242   6.8780 0.000000 6.878009 
1 1 1   -7   -3   29 o  195.372   11.876  445.087   52.940   0.0000   0.0000  445.087   52.940  ?   ?   195.372   11.876 0.000000 11.87626 
1 1 1   -7   -3   30 o  251.054   12.845  737.477   73.681   0.0000   0.0000  737.477   73.681  ?   ?   251.054   12.845 0.000000 12.84499 
1 1 1   -7   -3   31 o   93.903   6.9861  102.247   14.931   0.0000   0.0000  102.247   14.931  ?   ?    93.903   6.9861 0.000000 6.986144 
1 1 1   -7   -3   33 o  178.832   7.5437  371.059   30.857   0.0000   0.0000  371.059   30.857  ?   ?   178.832   7.5437 0.000000 7.543706 
1 1 1   -7   -3   34 o  122.222   8.7907  175.181   24.466   0.0000   0.0000  175.181   24.466  ?   ?   122.222   8.7907 0.000000 8.790737 
1 1 1   -7   -3   35 o  124.449   7.1357  180.798   20.272   0.0000   0.0000  180.798   20.272  ?   ?   124.449   7.1357 0.000000 7.135731 
1 1 1   -7   -3   36 o  120.592   7.2015  170.436   19.818   0.0000   0.0000  170.436   19.818  ?   ?   120.592   7.2015 0.000000 7.201535 
1 1 1   -7   -3   37 o   80.715   7.7263   77.306   14.122   0.0000   0.0000   77.306   14.122  ?   ?    80.715   7.7263 0.000000 7.726289 
1 1 1   -7   -3   38 o   38.947   10.173   19.006   9.1803   0.0000   0.0000   19.006   9.1803  ?   ?    38.947   10.173 0.000000 10.17281 
1 1 1   -7   -3   39 o   38.324   10.395   18.607   9.3621   0.0000   0.0000   18.607   9.3621  ?   ?    38.324   10.395 0.000000 10.39522 
1 1 1   -7   -3   40 o   81.879   7.6324   80.771   14.161   0.0000   0.0000   80.771   14.161  ?   ?    81.879   7.6324 0.000000 7.632360 
1 1 1   -7   -3   41 o  104.123   15.676  150.595   36.258   0.0000   0.0000  150.595   36.258  ?   ?   104.123   15.676 0.000000 15.67581 
1 1 1   -7   -3   42 o   62.197   18.042   60.775   27.222   0.0000   0.0000   60.775   27.222  ?   ?    62.197   18.042 0.000000 18.04162 
1 1 1   -7   -3   43 o   33.057   10.601   14.192   9.0958   0.0000   0.0000   14.192   9.0958  ?   ?    33.057   10.601 0.000000 10.60066 
1 1 1   -7   -3   44 o   29.697   11.254   9.9175   10.529   0.0000   0.0000   9.9175   10.529  ?   ?    29.697   11.254 0.000000 11.25407 
1 1 1   -7   -2    1 f  921.897   21.394  9779.75  452.134  9527.37  639.175 10032.52  639.653  907.531   30.767  931.515   29.993 -23.98419 42.96752 
1 1 1   -7   -2    2 o  437.897   11.341  2202.02  113.751  2153.12  160.681  2251.15  161.056  432.578   16.232  442.363   15.908 -9.784576 22.72734 
1 1 1   -7   -2    3 o   61.069   6.2485   43.212   8.6245   39.189   12.128   47.327   12.267   57.690   9.5007   63.654   8.6288 -5.963921 12.83427 
1 1 1   -7   -2    4 o  318.055   9.1232  1161.63   66.450  1209.21   93.655  1113.39   94.299  324.244   12.624  311.055   13.255 13.18924 18.30422 
1 1 1   -7   -2    5 o  398.077   10.579  1820.51   96.459  1835.92  135.978  1804.91  136.853  399.317   14.880  395.898   15.107 3.419159 21.20465 
1 1 1   -7   -2    6 o  385.747   10.350  1709.59   91.445  1747.92  128.769  1670.59  129.884  389.623   14.442  380.839   14.906 8.784424 20.75446 
1 1 1   -7   -2    7 f  934.522   30.938 10158.82  661.892 10158.82  661.892   0.0000   0.0000  934.522   30.938  ?   ?  0.000000 30.93835 
1 1 1   -7   -2    8 o  254.772   11.260  746.626   65.599  746.626   65.599   0.0000   0.0000  254.772   11.260  ?   ?  0.000000 11.25958 
1 1 1   -7   -2    9 f  372.589   14.147  1596.71  120.612  1596.71  120.612   0.0000   0.0000  372.589   14.147  ?   ?  0.000000 14.14657 
1 1 1   -7   -2   10 o  165.013   6.7064  312.736   25.316   0.0000   0.0000  312.736   25.316  ?   ?   165.013   6.7064 0.000000 6.706384 
1 1 1   -7   -2   11 o  317.661   8.9706  1158.21   65.260   0.0000   0.0000  1158.21   65.260  ?   ?   317.661   8.9706 0.000000 8.970604 
1 1 1   -7   -2   12 o  129.221   6.4442  191.925   19.029   0.0000   0.0000  191.925   19.029  ?   ?   129.221   6.4442 0.000000 6.444192 
1 1 1   -7   -2   13 o  1330.99   30.536 20439.44  931.714   0.0000   0.0000 20439.44  931.714  ?   ?   1330.99   30.536 0.000000 30.53573 
1 1 1   -7   -2   14 o  888.702   20.643  9082.62  420.565   0.0000   0.0000  9082.62  420.565  ?   ?   888.702   20.643 0.000000 20.64326 
1 1 1   -7   -2   15 o  188.430   7.0924  407.729   30.582   0.0000   0.0000  407.729   30.582  ?   ?   188.430   7.0924 0.000000 7.092447 
1 1 1   -7   -2   16 o  772.680   26.025  6898.58  460.322   0.0000   0.0000  6898.58  460.322  ?   ?   772.680   26.025 0.000000 26.02451 
1 1 1   -7   -2   17 o  698.223   23.828  5633.94  380.843   0.0000   0.0000  5633.94  380.843  ?   ?   698.223   23.828 0.000000 23.82814 
1 1 1   -7   -2   18 o  552.793   13.791  3513.22  174.772   0.0000   0.0000  3513.22  174.772  ?   ?   552.793   13.791 0.000000 13.79146 
1 1 1   -7   -2   19 o  1043.73   24.235 12638.38  579.876   0.0000   0.0000 12638.38  579.876  ?   ?   1043.73   24.235 0.000000 24.23534 
1 1 1   -7   -2   20 o  435.059   11.276  2178.17  112.362   0.0000   0.0000  2178.17  112.362  ?   ?   435.059   11.276 0.000000 11.27552 
1 1 1   -7   -2   21 o  362.522   9.6474  1511.94   80.105   0.0000   0.0000  1511.94   80.105  ?   ?   362.522   9.6474 0.000000 9.647397 
1 1 1   -7   -2   22 o  352.759   13.387  1438.12  108.065   0.0000   0.0000  1438.12  108.065  ?   ?   352.759   13.387 0.000000 13.38744 
1 1 1   -7   -2   23 o  115.625   8.3555  154.512   21.998   0.0000   0.0000  154.512   21.998  ?   ?   115.625   8.3555 0.000000 8.355483 
1 1 1   -7   -2   24 o  296.418   8.6705  1011.84   58.855   0.0000   0.0000  1011.84   58.855  ?   ?   296.418   8.6705 0.000000 8.670506 
1 1 1   -7   -2   25 f  794.855   19.035  7399.21  346.847   0.0000   0.0000  7399.21  346.847  ?   ?   794.855   19.035 0.000000 19.03492 
1 1 1   -7   -2   26 o  335.028   9.5350  1295.70   73.157   0.0000   0.0000  1295.70   73.157  ?   ?   335.028   9.5350 0.000000 9.534961 
1 1 1   -7   -2   27 o  192.867   9.6747  430.570   42.639   0.0000   0.0000  430.570   42.639  ?   ?   192.867   9.6747 0.000000 9.674697 
1 1 1   -7   -2   28 o  395.186   10.968  1810.29   99.272   0.0000   0.0000  1810.29   99.272  ?   ?   395.186   10.968 0.000000 10.96845 
1 1 1   -7   -2   29 o  102.251   6.9088  120.933   16.100   0.0000   0.0000  120.933   16.100  ?   ?   102.251   6.9088 0.000000 6.908816 
1 1 1   -7   -2   30 o  100.208   12.459  118.754   28.005   0.0000   0.0000  118.754   28.005  ?   ?   100.208   12.459 0.000000 12.45898 
1 1 1   -7   -2   31 o   82.300   13.694   81.422   24.929   0.0000   0.0000   81.422   24.929  ?   ?    82.300   13.694 0.000000 13.69391 
1 1 1   -7   -2   32 o  190.740   7.5485  421.208   32.942   0.0000   0.0000  421.208   32.942  ?   ?   190.740   7.5485 0.000000 7.548527 
1 1 1   -7   -2   33 o  101.769   7.1539  120.402   16.584   0.0000   0.0000  120.402   16.584  ?   ?   101.769   7.1539 0.000000 7.153884 
1 1 1   -7   -2   34 o   73.685   7.4679   63.663   12.441   0.0000   0.0000   63.663   12.441  ?   ?    73.685   7.4679 0.000000 7.467946 
1 1 1   -7   -2   35 o   90.105   8.6538   95.946   17.656   0.0000   0.0000   95.946   17.656  ?   ?    90.105   8.6538 0.000000 8.653810 
1 1 1   -7   -2   36 o   43.261   10.048   23.079   9.7734   0.0000   0.0000   23.079   9.7734  ?   ?    43.261   10.048 0.000000 10.04769 
1 1 1   -7   -2   37 f  118.549   7.2721  165.432   19.668   0.0000   0.0000  165.432   19.668  ?   ?   118.549   7.2721 0.000000 7.272110 
1 1 1   -7   -2   38 o   98.059   7.3904  113.973   16.491   0.0000   0.0000  113.973   16.491  ?   ?    98.059   7.3904 0.000000 7.390423 
1 1 1   -7   -2   39 o   83.882   7.5030   84.099   14.276   0.0000   0.0000   84.099   14.276  ?   ?    83.882   7.5030 0.000000 7.502999 
1 1 1   -7   -2   40 o  105.742   7.4646  133.973   17.979   0.0000   0.0000  133.973   17.979  ?   ?   105.742   7.4646 0.000000 7.464601 
1 1 1   -7   -2   41 o  106.416   7.5551  136.358   18.311   0.0000   0.0000  136.358   18.311  ?   ?   106.416   7.5551 0.000000 7.555067 
1 1 1   -7   -2   42 o   82.591   17.428  102.425   31.958   0.0000   0.0000  102.425   31.958  ?   ?    82.591   17.428 0.000000 17.42795 
1 1 1   -7   -2   43 o   54.391   18.375   49.015   27.200   0.0000   0.0000   49.015   27.200  ?   ?    54.391   18.375 0.000000 18.37517 
1 1 1   -7   -2   44 o   31.191   10.407   12.370   8.7268   0.0000   0.0000   12.370   8.7268  ?   ?    31.191   10.407 0.000000 10.40687 
1 1 1   -7   -1    1 o  784.865   18.467  7081.49  332.262  7190.60  469.966  6972.44  469.813  789.339   26.007  777.178   26.408 12.16180 37.06441 
1 1 1   -7   -1    2 f  474.091   12.066  2581.45  131.029  2562.06  185.108  2600.93  185.499  471.823   17.142  475.404   17.048 -3.580414 24.17658 
1 1 1   -7   -1    3 o  515.363   12.866  3049.69  152.002  3098.63  214.695  3000.51  215.233  518.728   18.082  510.393   18.425 8.334869 25.81586 
1 1 1   -7   -1    4 o  261.212   8.2052  783.503   49.073  843.225   69.213  723.136   69.587  270.793   11.173  250.655   12.146 20.13774 16.50395 
1 1 1   -7   -1    5 o  585.832   14.290  3945.12  191.917  4088.57  271.057  3800.93  271.767  595.263   19.891  573.759   20.696 21.50342 28.70496 
1 1 1   -7   -1    6 o  287.778   8.6285  951.161   56.859  967.073   80.037  934.948   80.791  289.902   12.069  285.008   12.395 4.894836 17.30057 
1 1 1   -7   -1    7 o  183.154   9.9528  386.172   41.632  386.172   41.632   0.0000   0.0000  183.154   9.9528  ?   ?  0.000000 9.952806 
1 1 1   -7   -1    8 o  482.091   17.217  2676.85  189.973  2676.85  189.973   0.0000   0.0000  482.091   17.217  ?   ?  0.000000 17.21721 
1 1 1   -7   -1    9 o  846.018   28.038  8275.25  543.029  8275.25  543.029   0.0000   0.0000  846.018   28.038  ?   ?  0.000000 28.03783 
1 1 1   -7   -1   10 f  395.050   10.507  1791.66   95.072  1792.31  133.262  1791.00  135.674  394.821   14.749  394.653   15.024 0.1676025 21.05356 
1 1 1   -7   -1   11 o  793.906   18.748  7241.93  341.204   0.0000   0.0000  7241.93  341.204  ?   ?   793.906   18.748 0.000000 18.74762 
1 1 1   -7   -1   12 o  408.809   10.820  1918.46  101.315   0.0000   0.0000  1918.46  101.315  ?   ?   408.809   10.820 0.000000 10.82021 
1 1 1   -7   -1   13 o  1578.83   36.237 28835.58  1311.57   0.0000   0.0000 28835.58  1311.57  ?   ?   1578.83   36.237 0.000000 36.23734 
1 1 1   -7   -1   14 o  720.612   17.185  5965.70  283.897   0.0000   0.0000  5965.70  283.897  ?   ?   720.612   17.185 0.000000 17.18539 
1 1 1   -7   -1   15 o  901.127   21.186  9344.11  437.657   0.0000   0.0000  9344.11  437.657  ?   ?   901.127   21.186 0.000000 21.18599 
1 1 1   -7   -1   16 o  673.588   16.084  5214.53  248.361   0.0000   0.0000  5214.53  248.361  ?   ?   673.588   16.084 0.000000 16.08388 
1 1 1   -7   -1   17 o  983.321   32.643 11243.40  734.811   0.0000   0.0000 11243.40  734.811  ?   ?   983.321   32.643 0.000000 32.64251 
1 1 1   -7   -1   18 o  442.718   16.567  2259.65  167.846   0.0000   0.0000  2259.65  167.846  ?   ?   442.718   16.567 0.000000 16.56735 
1 1 1   -7   -1   19 o  209.057   7.2649  502.110   34.764   0.0000   0.0000  502.110   34.764  ?   ?   209.057   7.2649 0.000000 7.264864 
1 1 1   -7   -1   20 o  388.739   10.522  1738.44   93.684   0.0000   0.0000  1738.44   93.684  ?   ?   388.739   10.522 0.000000 10.52220 
1 1 1   -7   -1   21 f  386.591   10.419  1720.26   92.250   0.0000   0.0000  1720.26   92.250  ?   ?   386.591   10.419 0.000000 10.41866 
1 1 1   -7   -1   22 o  142.292   6.6583  232.976   21.659   0.0000   0.0000  232.976   21.659  ?   ?   142.292   6.6583 0.000000 6.658274 
1 1 1   -7   -1   23 o  193.397   9.5836  431.510   42.357   0.0000   0.0000  431.510   42.357  ?   ?   193.397   9.5836 0.000000 9.583594 
1 1 1   -7   -1   24 o  370.769   13.918  1593.40  118.084   0.0000   0.0000  1593.40  118.084  ?   ?   370.769   13.918 0.000000 13.91751 
1 1 1   -7   -1   25 o  238.618   7.9893  655.868   43.642   0.0000   0.0000  655.868   43.642  ?   ?   238.618   7.9893 0.000000 7.989343 
1 1 1   -7   -1   26 o  286.204   8.6275  944.579   56.541   0.0000   0.0000  944.579   56.541  ?   ?   286.204   8.6275 0.000000 8.627484 
1 1 1   -7   -1   27 o  383.039   10.699  1698.06   93.857   0.0000   0.0000  1698.06   93.857  ?   ?   383.039   10.699 0.000000 10.69918 
1 1 1   -7   -1   28 o  217.977   7.7523  548.129   38.677   0.0000   0.0000  548.129   38.677  ?   ?   217.977   7.7523 0.000000 7.752314 
1 1 1   -7   -1   29 o  171.270   7.3185  338.559   28.668   0.0000   0.0000  338.559   28.668  ?   ?   171.270   7.3185 0.000000 7.318520 
1 1 1   -7   -1   30 o  189.494   7.4235  414.679   32.186   0.0000   0.0000  414.679   32.186  ?   ?   189.494   7.4235 0.000000 7.423469 
1 1 1   -7   -1   32 o  168.418   12.206  333.973   46.805   0.0000   0.0000  333.973   46.805  ?   ?   168.418   12.206 0.000000 12.20572 
1 1 1   -7   -1   33 o  146.944   7.3037  250.530   24.526   0.0000   0.0000  250.530   24.526  ?   ?   146.944   7.3037 0.000000 7.303695 
1 1 1   -7   -1   34 o   65.213   7.9321   50.158   11.615   0.0000   0.0000   50.158   11.615  ?   ?    65.213   7.9321 0.000000 7.932099 
1 1 1   -7   -1   35 o   62.912   8.0097   46.928   11.290   0.0000   0.0000   46.928   11.290  ?   ?    62.912   8.0097 0.000000 8.009737 
1 1 1   -7   -1   36 f   96.087   8.9237  109.746   19.432   0.0000   0.0000  109.746   19.432  ?   ?    96.087   8.9237 0.000000 8.923721 
1 1 1   -7   -1   37 o  103.149   7.3774  125.463   17.330   0.0000   0.0000  125.463   17.330  ?   ?   103.149   7.3774 0.000000 7.377391 
1 1 1   -7   -1   38 o  138.495   7.5079  226.973   23.748   0.0000   0.0000  226.973   23.748  ?   ?   138.495   7.5079 0.000000 7.507867 
1 1 1   -7   -1   39 o   61.386   8.4644   45.847   11.595   0.0000   0.0000   45.847   11.595  ?   ?    61.386   8.4644 0.000000 8.464403 
1 1 1   -7   -1   40 o   47.967   9.7219   29.015   10.324   0.0000   0.0000   29.015   10.324  ?   ?    47.967   9.7219 0.000000 9.721859 
1 1 1   -7   -1   41 o   47.773   9.4671   28.825   10.002   0.0000   0.0000   28.825   10.002  ?   ?    47.773   9.4671 0.000000 9.467097 
1 1 1   -7   -1   42 o   32.036   10.908   12.691   9.5865   0.0000   0.0000   12.691   9.5865  ?   ?    32.036   10.908 0.000000 10.90787 
1 1 1   -7   -1   43 f   57.638   19.206   56.473   29.725   0.0000   0.0000   56.473   29.725  ?   ?    57.638   19.206 0.000000 19.20605 
1 1 1   -7    0    1 o  171.945   7.0507  339.596   27.733  323.955   39.153  355.346   39.289  167.728   10.231  175.727   9.7915 -7.998962 14.16162 
1 1 1   -7    0    2 o  249.189   8.0805  712.942   46.099  725.820   65.220  700.085   65.167  251.229   11.354  246.711   11.554 4.518051 16.19910 
1 1 1   -7    0    3 o  151.852   6.7662  264.963   23.495  234.957   33.104  295.420   33.351  142.730   10.184  160.210   9.1184 -17.47939 13.66976 
1 1 1   -7    0    4 o  708.458   16.858  5773.93  273.796  5728.19  386.873  5819.83  387.540  703.938   24.009  709.591   23.858 -5.652771 33.84682 
1 1 1   -7    0    5 o  803.843   18.915  7443.99  348.558  7817.94  492.602  7069.02  493.269  821.487   26.191  780.646   27.607 40.84058 38.05388 
1 1 1   -7    0    6 o  160.960   6.8360  297.701   25.167  308.519   35.372  286.609   35.816  163.682   9.4670  157.703   9.9576 5.979889 13.73966 
1 1 1   -7    0    7 o  573.282   19.917  3791.63  261.349  3791.63  261.349   0.0000   0.0000  573.282   19.917  ?   ?  0.000000 19.91656 
1 1 1   -7    0    8 o  543.167   19.015  3399.68  236.411  3399.68  236.411   0.0000   0.0000  543.167   19.015  ?   ?  0.000000 19.01540 
1 1 1   -7    0    9 o  495.166   17.589  2821.85  199.347  2821.85  199.347   0.0000   0.0000  495.166   17.589  ?   ?  0.000000 17.58934 
1 1 1   -7    0   11 o  145.367   6.6628  242.796   22.145  239.403   30.583  246.536   32.106  144.180   9.3027  146.297   9.6267 -2.117081 13.38702 
1 1 1   -7    0   12 o  1420.51   32.467 23289.39  1057.26   0.0000   0.0000 23289.39  1057.26  ?   ?   1420.51   32.467 0.000000 32.46684 
1 1 1   -7    0   13 o  393.008   10.517  1773.05   94.664   0.0000   0.0000  1773.05   94.664  ?   ?   393.008   10.517 0.000000 10.51661 
1 1 1   -7    0   14 o  1564.12   35.897 28322.42  1287.15   0.0000   0.0000 28322.42  1287.15  ?   ?   1564.12   35.897 0.000000 35.89710 
1 1 1   -7    0   15 o  1508.90   35.113 26380.53  1214.59   0.0000   0.0000 26380.53  1214.59  ?   ?   1508.90   35.113 0.000000 35.11338 
1 1 1   -7    0   16 o  977.815   22.688 11018.38  508.561   0.0000   0.0000 11018.38  508.561  ?   ?   977.815   22.688 0.000000 22.68754 
1 1 1   -7    0   17 o  400.977   10.672  1846.92   98.014   0.0000   0.0000  1846.92   98.014  ?   ?   400.977   10.672 0.000000 10.67229 
1 1 1   -7    0   18 o  315.123   13.332  1143.61   96.090   0.0000   0.0000  1143.61   96.090  ?   ?   315.123   13.332 0.000000 13.33151 
1 1 1   -7    0   19 o  681.750   23.519  5396.52  367.023   0.0000   0.0000  5396.52  367.023  ?   ?   681.750   23.519 0.000000 23.51907 
1 1 1   -7    0   20 o  338.509   14.014  1322.54  108.514   0.0000   0.0000  1322.54  108.514  ?   ?   338.509   14.014 0.000000 14.01383 
1 1 1   -7    0   21 o  408.404   10.728  1920.27  100.352   0.0000   0.0000  1920.27  100.352  ?   ?   408.404   10.728 0.000000 10.72790 
1 1 1   -7    0   22 o  403.958   10.826  1880.19  100.168   0.0000   0.0000  1880.19  100.168  ?   ?   403.958   10.826 0.000000 10.82641 
1 1 1   -7    0   23 o   90.974   6.5776   95.541   13.625   0.0000   0.0000   95.541   13.625  ?   ?    90.974   6.5776 0.000000 6.577648 
1 1 1   -7    0   24 o  243.054   10.673  682.345   59.326   0.0000   0.0000  682.345   59.326  ?   ?   243.054   10.673 0.000000 10.67339 
1 1 1   -7    0   25 o   82.399   8.5768   79.002   15.964   0.0000   0.0000   79.002   15.964  ?   ?    82.399   8.5768 0.000000 8.576819 
1 1 1   -7    0   26 o  201.063   7.6087  465.895   35.007   0.0000   0.0000  465.895   35.007  ?   ?   201.063   7.6087 0.000000 7.608651 
1 1 1   -7    0   27 o  193.963   7.3483  433.652   32.615   0.0000   0.0000  433.652   32.615  ?   ?   193.963   7.3483 0.000000 7.348290 
1 1 1   -7    0   28 o  341.298   9.7559  1347.14   76.252   0.0000   0.0000  1347.14   76.252  ?   ?   341.298   9.7559 0.000000 9.755872 
1 1 1   -7    0   29 o  108.911   6.9016  137.118   17.143   0.0000   0.0000  137.118   17.143  ?   ?   108.911   6.9016 0.000000 6.901619 
1 1 1   -7    0   31 o  267.545   8.6125  828.791   52.755   0.0000   0.0000  828.791   52.755  ?   ?   267.545   8.6125 0.000000 8.612546 
1 1 1   -7    0   32 o   47.916   15.233   26.921   18.814   0.0000   0.0000   26.921   18.814  ?   ?    47.916   15.233 0.000000 15.23291 
1 1 1   -7    0   33 o   55.709   15.169   38.325   19.890   0.0000   0.0000   38.325   19.890  ?   ?    55.709   15.169 0.000000 15.16897 
1 1 1   -7    0   34 o  160.221   7.4640  298.761   27.340   0.0000   0.0000  298.761   27.340  ?   ?   160.221   7.4640 0.000000 7.463984 
1 1 1   -7    0   35 o  181.211   7.7019  383.706   31.922   0.0000   0.0000  383.706   31.922  ?   ?   181.211   7.7019 0.000000 7.701853 
1 1 1   -7    0   36 o  141.732   7.4609  235.550   24.156   0.0000   0.0000  235.550   24.156  ?   ?   141.732   7.4609 0.000000 7.460926 
1 1 1   -7    0   37 o   74.406   9.1160   66.633   15.225   0.0000   0.0000   66.633   15.225  ?   ?    74.406   9.1160 0.000000 9.115993 
1 1 1   -7    0   38 o   21.973   9.1119   1.9121   7.5244   0.0000   0.0000   1.9121   7.5244  ?   ?    21.973   9.1119 0.000000 9.111917 
1 1 1   -7    0   39 o  128.309   7.4191  195.773   21.729   0.0000   0.0000  195.773   21.729  ?   ?   128.309   7.4191 0.000000 7.419082 
1 1 1   -7    0   40 o  122.833   7.5222  180.523   21.080   0.0000   0.0000  180.523   21.080  ?   ?   122.833   7.5222 0.000000 7.522224 
1 1 1   -7    0   41 o   40.175   10.168   20.737   9.3714   0.0000   0.0000   20.737   9.3714  ?   ?    40.175   10.168 0.000000 10.16819 
1 1 1   -7    0   42 o   63.338   8.3263   49.623   11.797   0.0000   0.0000   49.623   11.797  ?   ?    63.338   8.3263 0.000000 8.326299 
1 1 1   -7    0   43 o   35.394   10.567   16.457   9.2259   0.0000   0.0000   16.457   9.2259  ?   ?    35.394   10.567 0.000000 10.56696 
1 1 1   -7    1    1 o  1494.67   34.149 25879.86  1170.10 25996.23  1654.87 25763.51  1654.68  1489.31   48.536  1482.47   48.755 6.835327 68.79507 
1 1 1   -7    1    2 o  699.860   16.703  5630.10  267.986  5755.55  378.836  5504.45  379.141  706.271   23.431  690.565   23.986 15.70544 33.53086 
1 1 1   -7    1    3 o  291.993   8.7843  979.023   58.733  1025.64   83.025  932.324   83.097  298.632   12.153  284.648   12.767 13.98444 17.62641 
1 1 1   -7    1    4 o  885.367   20.666  9036.64  419.439  9016.99  592.970  9056.32  593.382  881.358   29.389  883.297   29.345 -1.938660 41.53132 
1 1 1   -7    1    5 o  791.487   18.647  7216.42  338.341  7275.42  478.156  7157.25  478.819  792.326   26.362  785.773   26.620 6.552734 37.46382 
1 1 1   -7    1    6 o  726.670   24.539  6110.72  408.189  6110.72  408.189   0.0000   0.0000  726.670   24.539  ?   ?  0.000000 24.53851 
1 1 1   -7    1    7 o  355.310   9.8464  1449.93   80.125  1572.41  112.891  1325.59  113.741  369.727   13.341  339.298   14.658 30.42844 19.81991 
1 1 1   -7    1    8 o  765.483   18.066  6739.40  317.021  6840.29  447.853  6638.07  448.818  769.499   25.423  757.922   25.869 11.57709 36.27040 
1 1 1   -7    1   10 o  286.652   12.112  944.500   79.414  944.500   79.414   0.0000   0.0000  286.652   12.112  ?   ?  0.000000 12.11213 
1 1 1   -7    1   11 o  242.813   11.085  677.732   61.539  677.732   61.539   0.0000   0.0000  242.813   11.085  ?   ?  0.000000 11.08474 
1 1 1   -7    1   12 o  743.187   14.343  6339.47  244.357  6473.27  422.696  6272.31  299.467  749.602   24.631  738.981   17.677 10.62103 30.31820 
1 1 1   -7    1   13 f  320.818   9.1484  1181.40   67.214   0.0000   0.0000  1181.40   67.214  ?   ?   320.818   9.1484 0.000000 9.148386 
1 1 1   -7    1   14 o  291.819   8.9235  977.627   59.626   0.0000   0.0000  977.627   59.626  ?   ?   291.819   8.9235 0.000000 8.923462 
1 1 1   -7    1   15 o  541.136   13.417  3361.91  166.444   0.0000   0.0000  3361.91  166.444  ?   ?   541.136   13.417 0.000000 13.41721 
1 1 1   -7    1   16 o  422.397   10.889  2049.04  105.352   0.0000   0.0000  2049.04  105.352  ?   ?   422.397   10.889 0.000000 10.88890 
1 1 1   -7    1   17 o  632.554   15.369  4600.75  222.866   0.0000   0.0000  4600.75  222.866  ?   ?   632.554   15.369 0.000000 15.36905 
1 1 1   -7    1   18 o  590.755   14.276  4014.31  193.340   0.0000   0.0000  4014.31  193.340  ?   ?   590.755   14.276 0.000000 14.27625 
1 1 1   -7    1   19 o  717.244   24.616  5982.07  404.151   0.0000   0.0000  5982.07  404.151  ?   ?   717.244   24.616 0.000000 24.61620 
1 1 1   -7    1   20 o  300.089   13.132  1039.03   90.122   0.0000   0.0000  1039.03   90.122  ?   ?   300.089   13.132 0.000000 13.13214 
1 1 1   -7    1   21 o  353.244   14.460  1442.48  116.848   0.0000   0.0000  1442.48  116.848  ?   ?   353.244   14.460 0.000000 14.45993 
1 1 1   -7    1   22 o  412.086   11.004  1957.02  103.863   0.0000   0.0000  1957.02  103.863  ?   ?   412.086   11.004 0.000000 11.00429 
1 1 1   -7    1   23 o  634.545   15.164  4662.79  220.589   0.0000   0.0000  4662.79  220.589  ?   ?   634.545   15.164 0.000000 15.16431 
1 1 1   -7    1   24 o  230.715   7.8408  612.755   41.410   0.0000   0.0000  612.755   41.410  ?   ?   230.715   7.8408 0.000000 7.840786 
1 1 1   -7    1   25 o  397.269   14.680  1835.00  133.466   0.0000   0.0000  1835.00  133.466  ?   ?   397.269   14.680 0.000000 14.68024 
1 1 1   -7    1   26 o  147.106   8.8223  250.267   29.615   0.0000   0.0000  250.267   29.615  ?   ?   147.106   8.8223 0.000000 8.822296 
1 1 1   -7    1   27 o  356.103   9.9696  1465.85   81.306   0.0000   0.0000  1465.85   81.306  ?   ?   356.103   9.9696 0.000000 9.969602 
1 1 1   -7    1   28 o  129.329   6.9001  193.036   20.383   0.0000   0.0000  193.036   20.383  ?   ?   129.329   6.9001 0.000000 6.900075 
1 1 1   -7    1   30 o  153.300   7.0755  271.413   24.798   0.0000   0.0000  271.413   24.798  ?   ?   153.300   7.0755 0.000000 7.075495 
1 1 1   -7    1   31 o   95.958   6.9512  106.721   15.188   0.0000   0.0000  106.721   15.188  ?   ?    95.958   6.9512 0.000000 6.951220 
1 1 1   -7    1   32 o  172.162   7.3846  343.150   29.077   0.0000   0.0000  343.150   29.077  ?   ?   172.162   7.3846 0.000000 7.384599 
1 1 1   -7    1   33 o  105.527   12.569  133.121   29.809   0.0000   0.0000  133.121   29.809  ?   ?   105.527   12.569 0.000000 12.56885 
1 1 1   -7    1   34 o  152.345   12.778  278.226   44.217   0.0000   0.0000  278.226   44.217  ?   ?   152.345   12.778 0.000000 12.77849 
1 1 1   -7    1   35 o   29.357   9.8027   9.6689   7.7426   0.0000   0.0000   9.6689   7.7426  ?   ?    29.357   9.8027 0.000000 9.802665 
1 1 1   -7    1   36 o   65.303   8.0762   50.755   11.833   0.0000   0.0000   50.755   11.833  ?   ?    65.303   8.0762 0.000000 8.076152 
1 1 1   -7    1   37 o   63.182   8.1558   47.797   11.538   0.0000   0.0000   47.797   11.538  ?   ?    63.182   8.1558 0.000000 8.155752 
1 1 1   -7    1   38 o   64.093   9.3940   50.161   13.393   0.0000   0.0000   50.161   13.393  ?   ?    64.093   9.3940 0.000000 9.394050 
1 1 1   -7    1   39 o   85.338   8.9492   88.456   17.247   0.0000   0.0000   88.456   17.247  ?   ?    85.338   8.9492 0.000000 8.949232 
1 1 1   -7    1   40 o   59.717   8.5232   43.685   11.338   0.0000   0.0000   43.685   11.338  ?   ?    59.717   8.5232 0.000000 8.523250 
1 1 1   -7    1   41 o   59.435   8.6260   43.581   11.410   0.0000   0.0000   43.581   11.410  ?   ?    59.435   8.6260 0.000000 8.626017 
1 1 1   -7    1   42 o   61.819   8.6789   47.579   11.961   0.0000   0.0000   47.579   11.961  ?   ?    61.819   8.6789 0.000000 8.678945 
1 1 1   -7    1   43 o   83.812   8.0788   86.543   15.330   0.0000   0.0000   86.543   15.330  ?   ?    83.812   8.0788 0.000000 8.078761 
1 1 1   -7    2    1 o  799.302   18.805  7348.32  344.582  7401.48  487.619  7295.29  487.008  800.377   26.613  794.570   26.775 5.807007 37.75092 
1 1 1   -7    2    2 o  422.817   11.133  2053.33  107.816  2089.32  152.614  2017.46  152.336  426.089   15.651  418.660   15.901 7.428558 22.31128 
1 1 1   -7    2    3 o  504.744   12.732  2927.97  147.209  2967.39  208.065  2888.45  208.305  507.476   17.913  500.632   18.180 6.844116 25.52254 
1 1 1   -7    2    4 o  847.575   19.878  8279.12  386.227  8495.56  546.042  8062.41  546.372  855.911   27.866  833.511   28.637 22.39978 39.95729 
1 1 1   -7    2    5 o  633.777   21.773  4640.69  315.867  4640.69  315.867   0.0000   0.0000  633.777   21.773  ?   ?  0.000000 21.77283 
1 1 1   -7    2    6 o  549.501   13.600  3469.75  171.316  3666.73  241.982  3271.81  242.573  563.940   18.744  532.467   19.907 31.47223 27.34284 
1 1 1   -7    2    7 o  748.762   17.737  6449.99  304.453  6602.59  430.082  6296.71  431.041  755.828   24.855  737.928   25.519 17.89929 35.62300 
1 1 1   -7    2    8 o  1455.67   47.696 24839.79  1589.48   0.0000   0.0000 24839.79  1589.48  ?   ?   1455.67   47.696 0.000000 47.69602 
1 1 1   -7    2    9 o  434.675   11.322  2169.32  112.725  2176.32  158.856  2162.22  159.986  435.019   15.956  433.590   16.123 1.428497 22.68417 
1 1 1   -7    2   10 o  924.604   30.477  9870.54  645.104  9870.54  645.104   0.0000   0.0000  924.604   30.477  ?   ?  0.000000 30.47672 
1 1 1   -7    2   11 o  520.749   18.337  3118.84  218.569  3118.84  218.569   0.0000   0.0000  520.749   18.337  ?   ?  0.000000 18.33745 
1 1 1   -7    2   12 o  256.586   11.419  756.773   67.001  756.773   67.001   0.0000   0.0000  256.586   11.419  ?   ?  0.000000 11.41924 
1 1 1   -7    2   13 o  559.141   13.793  3588.43  176.803   0.0000   0.0000  3588.43  176.803  ?   ?   559.141   13.793 0.000000 13.79334 
1 1 1   -7    2   14 o  696.647   16.541  5574.99  264.157   0.0000   0.0000  5574.99  264.157  ?   ?   696.647   16.541 0.000000 16.54059 
1 1 1   -7    2   15 o  1210.41   27.493 16911.27  762.871   0.0000   0.0000 16911.27  762.871  ?   ?   1210.41   27.493 0.000000 27.49292 
1 1 1   -7    2   16 f  210.515   7.4444  508.912   35.870   0.0000   0.0000  508.912   35.870  ?   ?   210.515   7.4444 0.000000 7.444388 
1 1 1   -7    2   17 o  610.025   14.969  4278.80  209.340   0.0000   0.0000  4278.80  209.340  ?   ?   610.025   14.969 0.000000 14.96942 
1 1 1   -7    2   18 o  460.358   12.237  2437.49  129.030   0.0000   0.0000  2437.49  129.030  ?   ?   460.358   12.237 0.000000 12.23721 
1 1 1   -7    2   19 o  416.822   11.424  1998.90  109.062   0.0000   0.0000  1998.90  109.062  ?   ?   416.822   11.424 0.000000 11.42445 
1 1 1   -7    2   20 o  361.739   14.606  1511.33  120.872   0.0000   0.0000  1511.33  120.872  ?   ?   361.739   14.606 0.000000 14.60584 
1 1 1   -7    2   21 o  125.201   10.343  181.538   29.420   0.0000   0.0000  181.538   29.420  ?   ?   125.201   10.343 0.000000 10.34259 
1 1 1   -7    2   22 o   96.239   10.466  107.865   22.719   0.0000   0.0000  107.865   22.719  ?   ?    96.239   10.466 0.000000 10.46622 
1 1 1   -7    2   23 o   94.761   6.5180  103.611   14.073   0.0000   0.0000  103.611   14.073  ?   ?    94.761   6.5180 0.000000 6.517952 
1 1 1   -7    2   24 o  444.917   11.516  2286.26  117.358   0.0000   0.0000  2286.26  117.358  ?   ?   444.917   11.516 0.000000 11.51600 
1 1 1   -7    2   25 o  113.720   6.5780  149.118   17.075   0.0000   0.0000  149.118   17.075  ?   ?   113.720   6.5780 0.000000 6.577960 
1 1 1   -7    2   26 o  121.504   8.5602  170.914   23.691   0.0000   0.0000  170.914   23.691  ?   ?   121.504   8.5602 0.000000 8.560178 
1 1 1   -7    2   27 o  102.372   8.4636  121.604   19.685   0.0000   0.0000  121.604   19.685  ?   ?   102.372   8.4636 0.000000 8.463563 
1 1 1   -7    2   29 o   49.673   8.4316   29.249   9.2584   0.0000   0.0000   29.249   9.2584  ?   ?    49.673   8.4316 0.000000 8.431647 
1 1 1   -7    2   30 o  206.421   7.5496  492.109   35.665   0.0000   0.0000  492.109   35.665  ?   ?   206.421   7.5496 0.000000 7.549621 
1 1 1   -7    2   31 o  158.929   7.1477  291.953   25.975   0.0000   0.0000  291.953   25.975  ?   ?   158.929   7.1477 0.000000 7.147651 
1 1 1   -7    2   32 o  311.235   9.5258  1126.83   67.886   0.0000   0.0000  1126.83   67.886  ?   ?   311.235   9.5258 0.000000 9.525824 
1 1 1   -7    2   33 o  124.038   7.0614  178.615   19.996   0.0000   0.0000  178.615   19.996  ?   ?   124.038   7.0614 0.000000 7.061372 
1 1 1   -7    2   34 o  194.003   7.6602  438.344   34.001   0.0000   0.0000  438.344   34.001  ?   ?   194.003   7.6602 0.000000 7.660210 
1 1 1   -7    2   35 o   92.192   14.284  105.389   29.213   0.0000   0.0000  105.389   29.213  ?   ?    92.192   14.284 0.000000 14.28434 
1 1 1   -7    2   36 o   76.290   16.238   75.408   27.526   0.0000   0.0000   75.408   27.526  ?   ?    76.290   16.238 0.000000 16.23763 
1 1 1   -7    2   37 o   25.663   9.3376   6.6008   7.1119   0.0000   0.0000   6.6008   7.1119  ?   ?    25.663   9.3376 0.000000 9.337581 
1 1 1   -7    2   38 o   15.257   6.8597  -2.2499   5.0175   0.0000   0.0000  -2.2499   5.0175  ?   ?    15.257   6.8597 0.000000 6.859705 
1 1 1   -7    2   39 o   47.501   10.103   28.407   10.662   0.0000   0.0000   28.407   10.662  ?   ?    47.501   10.103 0.000000 10.10254 
1 1 1   -7    2   40 o   38.245   10.511   18.657   9.4991   0.0000   0.0000   18.657   9.4991  ?   ?    38.245   10.511 0.000000 10.51097 
1 1 1   -7    2   41 o  103.609   7.7347  129.466   18.239   0.0000   0.0000  129.466   18.239  ?   ?   103.609   7.7347 0.000000 7.734654 
1 1 1   -7    2   42 o   73.693   9.3616   68.101   15.459   0.0000   0.0000   68.101   15.459  ?   ?    73.693   9.3616 0.000000 9.361623 
1 1 1   -7    2   43 o   90.758   9.1875  103.202   18.852   0.0000   0.0000  103.202   18.852  ?   ?    90.758   9.1875 0.000000 9.187483 
1 1 1   -7    3    1 o  470.186   12.049  2539.61  129.765  2508.25  183.355  2571.07  183.675  466.742   17.166  472.581   16.982 -5.839233 24.14609 
1 1 1   -7    3    2 f  888.043   20.737  9086.12  422.155  9178.01  597.266  8994.39  596.768  889.769   29.321  880.719   29.600 9.049683 41.66395 
1 1 1   -7    3    3 o  176.145   7.1300  356.463   28.731  379.372   40.760  333.838   40.506  181.545   9.8304  170.219   10.431 11.32616 14.33293 
1 1 1   -7    3    4 o  315.317   13.046  1144.33   94.101  1144.33   94.101   0.0000   0.0000  315.317   13.046  ?   ?  0.000000 13.04633 
1 1 1   -7    3    5 o  642.950   15.540  4754.09  229.053  4791.43  323.689  4716.63  324.172  644.040   21.956  638.940   22.165 5.099915 31.19882 
1 1 1   -7    3    6 o  974.410   22.611 10952.38  505.089 10842.27  713.892 11062.75  714.717  965.813   32.289  975.716   31.996 -9.902588 45.45683 
1 1 1   -7    3    7 o  1100.57   36.210 14089.25  912.326   0.0000   0.0000 14089.25  912.326  ?   ?   1100.57   36.210 0.000000 36.20957 
1 1 1   -7    3    8 o  454.938   11.754  2376.71  122.481  2540.31  172.777  2211.44  173.654  469.980   16.060  438.340   17.315 31.63980 23.61663 
1 1 1   -7    3    9 o  948.761   22.008 10353.46  478.674 10486.68  676.250 10219.68  677.647  952.734   31.004  940.400   31.478 12.33392 44.18241 
1 1 1   -7    3   10 o  613.532   14.912  4320.79  209.729  4490.28  295.897  4149.68  297.311  624.698   20.690  600.401   21.636 24.29675 29.93694 
1 1 1   -7    3   11 o  277.578   12.029  885.621   76.363  885.621   76.363   0.0000   0.0000  277.578   12.029  ?   ?  0.000000 12.02904 
1 1 1   -7    3   12 o  800.999   26.662  7397.31  488.893  7397.31  488.893   0.0000   0.0000  800.999   26.662  ?   ?  0.000000 26.66170 
1 1 1   -7    3   13 o  378.603   14.438  1647.90  125.082  1647.90  125.082   0.0000   0.0000  378.603   14.438  ?   ?  0.000000 14.43812 
1 1 1   -7    3   14 o  775.508   18.021  6912.06  320.386   0.0000   0.0000  6912.06  320.386  ?   ?   775.508   18.021 0.000000 18.02136 
1 1 1   -7    3   15 o  215.425   7.4520  532.862   36.746   0.0000   0.0000  532.862   36.746  ?   ?   215.425   7.4520 0.000000 7.452003 
1 1 1   -7    3   16 o  675.599   16.396  5248.30  253.931   0.0000   0.0000  5248.30  253.931  ?   ?   675.599   16.396 0.000000 16.39563 
1 1 1   -7    3   17 o  185.433   7.2084  395.035   30.584   0.0000   0.0000  395.035   30.584  ?   ?   185.433   7.2084 0.000000 7.208354 
1 1 1   -7    3   18 o  520.084   13.317  3112.99  158.641   0.0000   0.0000  3112.99  158.641  ?   ?   520.084   13.317 0.000000 13.31682 
1 1 1   -7    3   19 o  173.231   6.9336  344.916   27.479   0.0000   0.0000  344.916   27.479  ?   ?   173.231   6.9336 0.000000 6.933624 
1 1 1   -7    3   20 o  323.977   9.2613  1207.09   68.713   0.0000   0.0000  1207.09   68.713  ?   ?   323.977   9.2613 0.000000 9.261338 
1 1 1   -7    3   21 o  347.609   9.9711  1390.93   79.375   0.0000   0.0000  1390.93   79.375  ?   ?   347.609   9.9711 0.000000 9.971074 
1 1 1   -7    3   22 o  245.280   12.121  695.367   67.946   0.0000   0.0000  695.367   67.946  ?   ?   245.280   12.121 0.000000 12.12131 
1 1 1   -7    3   23 o  124.690   10.500  180.367   29.736   0.0000   0.0000  180.367   29.736  ?   ?   124.690   10.500 0.000000 10.50032 
1 1 1   -7    3   24 o  352.947   9.8239  1436.39   79.409   0.0000   0.0000  1436.39   79.409  ?   ?   352.947   9.8239 0.000000 9.823900 
1 1 1   -7    3   25 o  268.058   8.5031  828.138   52.186   0.0000   0.0000  828.138   52.186  ?   ?   268.058   8.5031 0.000000 8.503095 
1 1 1   -7    3   26 o  242.675   8.1797  678.971   45.440   0.0000   0.0000  678.971   45.440  ?   ?   242.675   8.1797 0.000000 8.179655 
1 1 1   -7    3   28 o  215.001   10.100  535.608   49.642   0.0000   0.0000  535.608   49.642  ?   ?   215.001   10.100 0.000000 10.10009 
1 1 1   -7    3   29 f  355.613   10.157  1465.17   82.716   0.0000   0.0000  1465.17   82.716  ?   ?   355.613   10.157 0.000000 10.15680 
1 1 1   -7    3   30 o  383.887   10.677  1711.73   93.874   0.0000   0.0000  1711.73   93.874  ?   ?   383.887   10.677 0.000000 10.67740 
1 1 1   -7    3   31 o  275.766   9.0020  881.737   56.832   0.0000   0.0000  881.737   56.832  ?   ?   275.766   9.0020 0.000000 9.001976 
1 1 1   -7    3   32 o  132.940   6.9813  204.682   21.202   0.0000   0.0000  204.682   21.202  ?   ?   132.940   6.9813 0.000000 6.981348 
1 1 1   -7    3   33 o  251.117   8.5454  734.194   49.122   0.0000   0.0000  734.194   49.122  ?   ?   251.117   8.5454 0.000000 8.545360 
1 1 1   -7    3   34 o   53.257   17.365   34.532   24.344   0.0000   0.0000   34.532   24.344  ?   ?    53.257   17.365 0.000000 17.36454 
1 1 1   -7    3   35 o  151.766   13.729  281.359   47.248   0.0000   0.0000  281.359   47.248  ?   ?   151.766   13.729 0.000000 13.72866 
1 1 1   -7    3   36 f  162.684   13.791  326.923   50.948   0.0000   0.0000  326.923   50.948  ?   ?   162.684   13.791 0.000000 13.79099 
1 1 1   -7    3   37 o   56.059   18.351   41.714   27.177   0.0000   0.0000   41.714   27.177  ?   ?    56.059   18.351 0.000000 18.35147 
1 1 1   -7    3   38 o  117.362   7.5359  163.307   20.168   0.0000   0.0000  163.307   20.168  ?   ?   117.362   7.5359 0.000000 7.535902 
1 1 1   -7    3   39 o   11.954   5.7392  -6.4506   4.5592   0.0000   0.0000  -6.4506   4.5592  ?   ?    11.954   5.7392 0.000000 5.739166 
1 1 1   -7    3   40 o   97.025   7.7021  112.948   16.991   0.0000   0.0000  112.948   16.991  ?   ?    97.025   7.7021 0.000000 7.702087 
1 1 1   -7    3   41 o   48.474   10.410   30.164   11.222   0.0000   0.0000   30.164   11.222  ?   ?    48.474   10.410 0.000000 10.40966 
1 1 1   -7    3   42 f   46.491   11.012   28.476   11.554   0.0000   0.0000   28.476   11.554  ?   ?    46.491   11.012 0.000000 11.01152 
1 1 1   -7    3   43 o   32.739   10.311   13.707   8.6386   0.0000   0.0000   13.707   8.6386  ?   ?    32.739   10.311 0.000000 10.31123 
1 1 1   -7    4    1 o  523.641   13.082  3149.44  157.044  3269.88  222.019  3028.83  222.168  532.737   18.206  512.593   18.939 20.14484 26.27065 
1 1 1   -7    4    2 o  217.731   7.6853  544.492   38.300  574.538   54.045  514.177   54.286  223.470   10.580  211.323   11.246 12.14680 15.44040 
1 1 1   -7    4    3 o  239.099   8.0102  656.600   43.843  607.346   62.112  705.513   61.897  229.661   11.837  247.648   10.930 -17.98770 16.11151 
1 1 1   -7    4    4 o  165.694   9.9829  316.264   37.744  316.264   37.744   0.0000   0.0000  165.694   9.9829  ?   ?  0.000000 9.982903 
1 1 1   -7    4    5 o  504.047   12.729  2920.08  146.969  3031.70  207.891  2808.57  207.799  512.950   17.706  493.586   18.397 19.36456 25.53298 
1 1 1   -7    4    6 o  436.343   16.211  2191.81  161.872   0.0000   0.0000  2191.81  161.872  ?   ?   436.343   16.211 0.000000 16.21064 
1 1 1   -7    4    7 o  438.659   11.455  2209.77  115.098  2246.66  162.320  2172.46  163.229  441.909   16.050  434.503   16.417 7.406158 22.95856 
1 1 1   -7    4    8 o  692.261   16.556  5504.48  262.733  5726.68  371.146  5281.27  371.978  705.044   22.994  676.883   24.010 28.16083 33.24450 
1 1 1   -7    4    9 f  287.282   8.7305  947.336   57.430  977.618   80.842  916.485   81.600  291.653   12.118  282.336   12.639 9.317139 17.50986 
1 1 1   -7    4   10 o  1142.34   26.240 15021.77  687.146 15306.09  971.079 14736.65  972.465  1150.12   36.878  1128.28   37.650 21.84424 52.70253 
1 1 1   -7    4   11 o  1105.90   25.453 14076.58  645.281 14392.79  911.764 13759.25  913.369  1115.47   35.701  1090.36   36.592 25.10266 51.12340 
1 1 1   -7    4   12 o  1320.88   43.022 20273.63  1301.00 20273.63  1301.00   0.0000   0.0000  1320.88   43.022  ?   ?  0.000000 43.02235 
1 1 1   -7    4   13 o  659.008   22.412  5002.64  338.087  5002.64  338.087   0.0000   0.0000  659.008   22.412  ?   ?  0.000000 22.41151 
1 1 1   -7    4   14 o  395.296   10.500  1794.06   95.070  1623.19  135.403  1960.19  133.516  375.581   15.761  412.939   14.125 -37.35806 21.16446 
1 1 1   -7    4   15 o  262.184   11.304  790.413   67.780   0.0000   0.0000  790.413   67.780  ?   ?   262.184   11.304 0.000000 11.30355 
1 1 1   -7    4   16 o  725.227   17.779  6052.62  295.586   0.0000   0.0000  6052.62  295.586  ?   ?   725.227   17.779 0.000000 17.77912 
1 1 1   -7    4   17 o   52.621   6.8761   32.303   8.0966   0.0000   0.0000   32.303   8.0966  ?   ?    52.621   6.8761 0.000000 6.876145 
1 1 1   -7    4   18 o  429.291   11.205  2119.26  110.181   0.0000   0.0000  2119.26  110.181  ?   ?   429.291   11.205 0.000000 11.20540 
1 1 1   -7    4   19 o  577.918   14.617  3851.43  193.500   0.0000   0.0000  3851.43  193.500  ?   ?   577.918   14.617 0.000000 14.61722 
1 1 1   -7    4   20 f  423.393   11.201  2064.06  108.625   0.0000   0.0000  2064.06  108.625  ?   ?   423.393   11.201 0.000000 11.20133 
1 1 1   -7    4   21 o  404.115   10.776  1881.05   99.743   0.0000   0.0000  1881.05   99.743  ?   ?   404.115   10.776 0.000000 10.77622 
1 1 1   -7    4   22 o  472.700   12.654  2580.02  136.998   0.0000   0.0000  2580.02  136.998  ?   ?   472.700   12.654 0.000000 12.65375 
1 1 1   -7    4   23 o  191.124   11.248  422.627   49.064   0.0000   0.0000  422.627   49.064  ?   ?   191.124   11.248 0.000000 11.24796 
1 1 1   -7    4   24 o  185.649   11.303  399.293   47.878   0.0000   0.0000  399.293   47.878  ?   ?   185.649   11.303 0.000000 11.30327 
1 1 1   -7    4   25 o  200.752   7.4131  464.189   34.057   0.0000   0.0000  464.189   34.057  ?   ?   200.752   7.4131 0.000000 7.413083 
1 1 1   -7    4   26 o  328.160   9.6797  1243.68   72.740   0.0000   0.0000  1243.68   72.740  ?   ?   328.160   9.6797 0.000000 9.679683 
1 1 1   -7    4   27 o  253.431   10.938  744.468   63.395   0.0000   0.0000  744.468   63.395  ?   ?   253.431   10.938 0.000000 10.93757 
1 1 1   -7    4   28 o  191.367   9.6129  424.174   42.037   0.0000   0.0000  424.174   42.037  ?   ?   191.367   9.6129 0.000000 9.612882 
1 1 1   -7    4   29 o  222.367   10.297  573.880   52.346   0.0000   0.0000  573.880   52.346  ?   ?   222.367   10.297 0.000000 10.29652 
1 1 1   -7    4   30 o  287.997   8.8239  959.823   58.188   0.0000   0.0000  959.823   58.188  ?   ?   287.997   8.8239 0.000000 8.823924 
1 1 1   -7    4   31 o  114.338   6.8969  151.340   17.994   0.0000   0.0000  151.340   17.994  ?   ?   114.338   6.8969 0.000000 6.896863 
1 1 1   -7    4   32 o  161.552   7.4142  302.471   27.385   0.0000   0.0000  302.471   27.385  ?   ?   161.552   7.4142 0.000000 7.414234 
1 1 1   -7    4   33 o   56.805   9.1617   38.530   11.525   0.0000   0.0000   38.530   11.525  ?   ?    56.805   9.1617 0.000000 9.161732 
1 1 1   -7    4   34 o  171.995   7.7090  345.029   30.318   0.0000   0.0000  345.029   30.318  ?   ?   171.995   7.7090 0.000000 7.708957 
1 1 1   -7    4   35 o  196.139   7.9558  450.604   35.698   0.0000   0.0000  450.604   35.698  ?   ?   196.139   7.9558 0.000000 7.955794 
1 1 1   -7    4   36 o   31.939   10.004   12.111   8.1421   0.0000   0.0000   12.111   8.1421  ?   ?    31.939   10.004 0.000000 10.00376 
1 1 1   -7    4   37 o  149.348   14.145  280.890   47.850   0.0000   0.0000  280.890   47.850  ?   ?   149.348   14.145 0.000000 14.14451 
1 1 1   -7    4   38 o   94.570   16.908  120.478   35.311   0.0000   0.0000  120.478   35.311  ?   ?    94.570   16.908 0.000000 16.90815 
1 1 1   -7    4   39 o   81.933   7.7469   80.483   14.378   0.0000   0.0000   80.483   14.378  ?   ?    81.933   7.7469 0.000000 7.746881 
1 1 1   -7    4   40 o   55.210   8.6555   37.479   10.595   0.0000   0.0000   37.479   10.595  ?   ?    55.210   8.6555 0.000000 8.655459 
1 1 1   -7    4   41 o   93.589   9.1386  108.023   19.357   0.0000   0.0000  108.023   19.357  ?   ?    93.589   9.1386 0.000000 9.138620 
1 1 1   -7    4   42 o   25.019   9.6226   5.8966   7.7719   0.0000   0.0000   5.8966   7.7719  ?   ?    25.019   9.6226 0.000000 9.622637 
1 1 1   -7    5    1 o  540.530   13.403  3356.99  166.084  3375.21  235.383  3338.93  234.377  541.011   19.008  538.088   19.030 2.922852 26.89740 
1 1 1   -7    5    2 o  332.817   9.4821  1272.26   72.271  1208.64  102.209  1335.87  102.205  324.003   13.792  340.729   13.109 -16.72638 19.02832 
1 1 1   -7    5    3 o  1057.55   34.982 13049.62  846.928 13049.62  846.928   0.0000   0.0000  1057.55   34.982  ?   ?  0.000000 34.98191 
1 1 1   -7    5    4 o  544.944   13.552  3412.06  169.295  3414.09  239.495  3410.04  239.344  544.109   19.231  543.786   19.230 0.3226929 27.19581 
1 1 1   -7    5    5 o  973.447   32.223 11003.69  718.092   0.0000   0.0000 11003.69  718.092  ?   ?   973.447   32.223 0.000000 32.22312 
1 1 1   -7    5    6 f   94.442   6.4719  102.756   13.927   88.840   19.700  116.659   19.692   87.426   10.010  100.479   8.6325 -13.05274 13.21784 
1 1 1   -7    5    7 o  367.208   10.137  1548.04   85.248  1575.87  120.394  1520.06  120.726  370.215   14.212  363.567   14.514 6.648315 20.31359 
1 1 1   -7    5    8 o  414.405   11.006  1971.45  104.464  1996.80  147.252  1945.78  148.222  416.755   15.439  411.364   15.747 5.390991 22.05303 
1 1 1   -7    5    9 o  705.534   16.831  5715.78  272.226  5750.92  384.410  5680.43  385.563  706.683   23.762  702.304   23.983 4.379395 33.76163 
1 1 1   -7    5   10 o  361.904   10.044  1503.35   83.246  1547.54  117.235  1458.41  118.228  366.953   13.962  356.175   14.510 10.77783 20.13626 
1 1 1   -7    5   11 o  1563.83   35.643 28264.67  1277.79 28926.37  1806.42 27602.03  1807.70  1574.95   50.096  1537.77   51.351 37.17822 71.73936 
1 1 1   -7    5   12 f  343.797   9.7448  1356.80   76.725  1427.80  107.860  1284.06  109.163  352.462   13.373  334.155   14.283 18.30624 19.56678 
1 1 1   -7    5   13 o  271.612   11.966  848.203   74.324  848.203   74.324   0.0000   0.0000  271.612   11.966  ?   ?  0.000000 11.96591 
1 1 1   -7    5   14 o  624.882   21.440  4499.96  306.674  4499.96  306.674   0.0000   0.0000  624.882   21.440  ?   ?  0.000000 21.43996 
1 1 1   -7    5   15 o  791.678   26.337  7246.68  477.312   0.0000   0.0000  7246.68  477.312  ?   ?   791.678   26.337 0.000000 26.33657 
1 1 1   -7    5   16 o  315.078   9.0074  1140.10   64.994   0.0000   0.0000  1140.10   64.994  ?   ?   315.078   9.0074 0.000000 9.007443 
1 1 1   -7    5   17 o  529.533   13.106  3223.81  159.092   0.0000   0.0000  3223.81  159.092  ?   ?   529.533   13.106 0.000000 13.10559 
1 1 1   -7    5   18 o  377.464   14.084  1642.53  121.654   0.0000   0.0000  1642.53  121.654  ?   ?   377.464   14.084 0.000000 14.08358 
1 1 1   -7    5   19 o  453.255   11.538  2364.76  119.793   0.0000   0.0000  2364.76  119.793  ?   ?   453.255   11.538 0.000000 11.53830 
1 1 1   -7    5   20 o  210.156   7.2920  507.703   35.077   0.0000   0.0000  507.703   35.077  ?   ?   210.156   7.2920 0.000000 7.292008 
1 1 1   -7    5   21 o  538.498   13.935  3350.26  171.880   0.0000   0.0000  3350.26  171.880  ?   ?   538.498   13.935 0.000000 13.93503 
1 1 1   -7    5   22 o  721.736   17.502  6048.92  289.580   0.0000   0.0000  6048.92  289.580  ?   ?   721.736   17.502 0.000000 17.50216 
1 1 1   -7    5   23 o  167.741   6.9062  323.812   26.500   0.0000   0.0000  323.812   26.500  ?   ?   167.741   6.9062 0.000000 6.906197 
1 1 1   -7    5   24 o  261.827   12.673  794.787   75.839   0.0000   0.0000  794.787   75.839  ?   ?   261.827   12.673 0.000000 12.67276 
1 1 1   -7    5   25 o  140.398   10.912  229.032   34.844   0.0000   0.0000  229.032   34.844  ?   ?   140.398   10.912 0.000000 10.91152 
1 1 1   -7    5   27 o  172.211   7.2951  341.971   28.735   0.0000   0.0000  341.971   28.735  ?   ?   172.211   7.2951 0.000000 7.295073 
1 1 1   -7    5   28 o   40.030   8.6755   19.197   7.7310   0.0000   0.0000   19.197   7.7310  ?   ?    40.030   8.6755 0.000000 8.675508 
1 1 1   -7    5   29 o  227.976   7.9984  600.297   41.737   0.0000   0.0000  600.297   41.737  ?   ?   227.976   7.9984 0.000000 7.998442 
1 1 1   -7    5   30 o   14.300   6.6006  -4.0748   5.0499   0.0000   0.0000  -4.0748   5.0499  ?   ?    14.300   6.6006 0.000000 6.600608 
1 1 1   -7    5   31 o  106.590   8.8004  132.485   21.312   0.0000   0.0000  132.485   21.312  ?   ?   106.590   8.8004 0.000000 8.800408 
1 1 1   -7    5   32 o   57.777   8.3509   39.489   10.740   0.0000   0.0000   39.489   10.740  ?   ?    57.777   8.3509 0.000000 8.350903 
1 1 1   -7    5   33 o  126.009   7.1340  184.591   20.524   0.0000   0.0000  184.591   20.524  ?   ?   126.009   7.1340 0.000000 7.133998 
1 1 1   -7    5   34 o   38.803   9.1260   18.333   7.9808   0.0000   0.0000   18.333   7.9808  ?   ?    38.803   9.1260 0.000000 9.125965 
1 1 1   -7    5   35 o  160.254   7.3256  300.190   26.841   0.0000   0.0000  300.190   26.841  ?   ?   160.254   7.3256 0.000000 7.325588 
1 1 1   -7    5   36 o   25.437   9.3272   6.3123   7.1164   0.0000   0.0000   6.3123   7.1164  ?   ?    25.437   9.3272 0.000000 9.327195 
1 1 1   -7    5   37 o   61.012   8.0911   44.670   11.038   0.0000   0.0000   44.670   11.038  ?   ?    61.012   8.0911 0.000000 8.091076 
1 1 1   -7    5   38 o   44.582   8.9059   24.534   8.7832   0.0000   0.0000   24.534   8.7832  ?   ?    44.582   8.9059 0.000000 8.905867 
1 1 1   -7    5   39 o  130.875   13.855  221.729   40.939   0.0000   0.0000  221.729   40.939  ?   ?   130.875   13.855 0.000000 13.85521 
1 1 1   -7    5   40 o  145.773   14.027  278.597   46.298   0.0000   0.0000  278.597   46.298  ?   ?   145.773   14.027 0.000000 14.02719 
1 1 1   -7    5   41 o   91.784   7.7164  101.909   16.086   0.0000   0.0000  101.909   16.086  ?   ?    91.784   7.7164 0.000000 7.716423 
1 1 1   -7    5   42 o   28.927   9.6147   10.172   7.4502   0.0000   0.0000   10.172   7.4502  ?   ?    28.927   9.6147 0.000000 9.614697 
1 1 1   -7    6    1 o  621.718   15.057  4444.73  214.603  4472.12  304.149  4417.56  302.844  622.269   21.353  618.449   21.393 3.820496 30.22570 
1 1 1   -7    6    2 o  1288.59   42.527 19521.71  1254.52 19521.71  1254.52   0.0000   0.0000  1288.59   42.527  ?   ?  0.000000 42.52663 
1 1 1   -7    6    3 o  463.334   11.905  2466.83  126.347  2444.99  178.828  2488.60  178.536  460.687   16.962  464.807   16.783 -4.120789 23.86149 
1 1 1   -7    6    4 o  307.829   12.896  1090.14   90.806   0.0000   0.0000  1090.14   90.806  ?   ?   307.829   12.896 0.000000 12.89648 
1 1 1   -7    6    5 o  224.175   7.8331  577.077   40.193  590.818   56.874  563.367   56.809  226.635   10.979  221.276   11.236 5.359116 15.70969 
1 1 1   -7    6    6 o  991.698   22.965 11322.06  522.081 10820.14  738.245 11824.21  738.422  966.570   33.367  1010.91   31.903 -44.34381 46.16483 
1 1 1   -7    6    7 o  492.658   12.518  2786.90  141.263  2693.53  199.839  2880.16  199.713  483.867   18.047  500.432   17.435 -16.56448 25.09371 
1 1 1   -7    6    8 o  385.482   10.477  1705.69   92.498  1810.96  130.710  1600.09  130.914  396.963   14.387  373.034   15.341 23.92914 21.03218 
1 1 1   -7    6    9 o  1158.81   26.596 15458.67  706.514 15480.11  998.716 15437.18  999.607  1156.49   37.721  1154.85   37.808 1.632202 53.40746 
1 1 1   -7    6   10 o  929.098   21.583  9923.63  459.707  9721.22  649.502 10126.82  650.748  917.645   30.919  936.735   30.344 -19.09070 43.32137 
1 1 1   -7    6   11 o  591.818   14.473  4020.34  196.359  3868.03  276.945  4174.31  278.448  579.683   20.874  602.304   20.195 -22.62115 29.04436 
1 1 1   -7    6   12 o  915.854   21.357  9647.09  448.394 10030.70  633.464  9261.86  634.787  931.951   29.688  895.185   30.979 36.76678 42.90811 
1 1 1   -7    6   13 o  414.375   11.048  1971.57  104.851  2026.83  147.661  1915.37  148.911  419.809   15.369  408.033   15.950 11.77567 22.14995 
1 1 1   -7    6   14 o  1567.35   51.454 28926.96  1846.29 28926.96  1846.29   0.0000   0.0000  1567.35   51.454  ?   ?  0.000000 51.45438 
1 1 1   -7    6   15 o  743.281   25.043  6387.32  426.098  6387.32  426.098   0.0000   0.0000  743.281   25.043  ?   ?  0.000000 25.04252 
1 1 1   -7    6   16 o  378.059   14.226  1645.65  123.074   0.0000   0.0000  1645.65  123.074  ?   ?   378.059   14.226 0.000000 14.22600 
1 1 1   -7    6   17 o  405.386   11.197  1889.67  103.959   0.0000   0.0000  1889.67  103.959  ?   ?   405.386   11.197 0.000000 11.19717 
1 1 1   -7    6   18 o  453.591   11.984  2367.98  124.500   0.0000   0.0000  2367.98  124.500  ?   ?   453.591   11.984 0.000000 11.98355 
1 1 1   -7    6   19 o  469.132   12.195  2535.12  131.046   0.0000   0.0000  2535.12  131.046  ?   ?   469.132   12.195 0.000000 12.19543 
1 1 1   -7    6   20 o  455.476   11.889  2390.88  124.033   0.0000   0.0000  2390.88  124.033  ?   ?   455.476   11.889 0.000000 11.88896 
1 1 1   -7    6   21 o  268.172   8.3927  827.391   51.532   0.0000   0.0000  827.391   51.532  ?   ?   268.172   8.3927 0.000000 8.392654 
1 1 1   -7    6   22 o  189.002   7.2610  411.006   31.401   0.0000   0.0000  411.006   31.401  ?   ?   189.002   7.2610 0.000000 7.260958 
1 1 1   -7    6   23 o  329.204   9.8538  1249.51   74.281   0.0000   0.0000  1249.51   74.281  ?   ?   329.204   9.8538 0.000000 9.853824 
1 1 1   -7    6   24 o  319.377   9.1823  1175.93   67.159   0.0000   0.0000  1175.93   67.159  ?   ?   319.377   9.1823 0.000000 9.182320 
1 1 1   -7    6   26 o  156.625   11.154  285.167   39.788   0.0000   0.0000  285.167   39.788  ?   ?   156.625   11.154 0.000000 11.15424 
1 1 1   -7    6   27 o  248.378   12.675  718.023   71.932   0.0000   0.0000  718.023   71.932  ?   ?   248.378   12.675 0.000000 12.67502 
1 1 1   -7    6   28 o  350.140   10.226  1419.71   81.997   0.0000   0.0000  1419.71   81.997  ?   ?   350.140   10.226 0.000000 10.22642 
1 1 1   -7    6   30 o  198.224   7.7084  454.228   34.962   0.0000   0.0000  454.228   34.962  ?   ?   198.224   7.7084 0.000000 7.708425 
1 1 1   -7    6   31 o   40.800   10.831   20.088   10.298   0.0000   0.0000   20.088   10.298  ?   ?    40.800   10.831 0.000000 10.83067 
1 1 1   -7    6   32 o  101.818   8.6891  121.289   20.088   0.0000   0.0000  121.289   20.088  ?   ?   101.818   8.6891 0.000000 8.689069 
1 1 1   -7    6   33 o  131.673   12.610  207.666   37.598   0.0000   0.0000  207.666   37.598  ?   ?   131.673   12.610 0.000000 12.60969 
1 1 1   -7    6   34 o   65.384   7.7833   50.497   11.438   0.0000   0.0000   50.497   11.438  ?   ?    65.384   7.7833 0.000000 7.783275 
1 1 1   -7    6   35 o  140.346   7.2506  230.395   23.249   0.0000   0.0000  230.395   23.249  ?   ?   140.346   7.2506 0.000000 7.250576 
1 1 1   -7    6   36 o  100.705   7.2031  119.252   16.519   0.0000   0.0000  119.252   16.519  ?   ?   100.705   7.2031 0.000000 7.203055 
1 1 1   -7    6   37 o   53.360   8.3976   34.476   9.9332   0.0000   0.0000   34.476   9.9332  ?   ?    53.360   8.3976 0.000000 8.397597 
1 1 1   -7    6   38 o   63.002   7.8703   47.742   11.120   0.0000   0.0000   47.742   11.120  ?   ?    63.002   7.8703 0.000000 7.870280 
1 1 1   -7    6   39 o  106.377   7.3450  134.710   17.802   0.0000   0.0000  134.710   17.802  ?   ?   106.377   7.3450 0.000000 7.344997 
1 1 1   -7    6   40 o   59.832   16.733   51.014   23.844   0.0000   0.0000   51.014   23.844  ?   ?    59.832   16.733 0.000000 16.73341 
1 1 1   -7    6   41 f   29.389   12.956   0.0053   17.015   0.0000   0.0000   0.0053   17.015  ?   ?    29.389   12.956 0.000000 12.95587 
1 1 1   -7    7    1 o  286.318   12.287  943.270   80.459  943.270   80.459   0.0000   0.0000  286.318   12.287  ?   ?  0.000000 12.28679 
1 1 1   -7    7    2 o  515.219   12.878  3048.95  152.100  3147.66  215.779  2951.48  214.430  522.666   18.036  506.025   18.516 16.64108 25.84832 
1 1 1   -7    7    3 o  584.188   14.284  3920.82  191.289  3953.92  271.099  3888.01  269.952  585.626   20.224  580.705   20.310 4.921326 28.66139 
1 1 1   -7    7    4 o  633.073   15.288  4604.32  221.876  4758.50  314.144  4450.86  313.419  642.541   21.357  621.288   22.040 21.25299 30.69019 
1 1 1   -7    7    5 o  912.599   21.244  9582.02  444.432  9698.50  628.797  9465.74  628.248  915.951   29.986  904.793   30.332 11.15851 42.65208 
1 1 1   -7    7    6 o  178.032   7.2491  364.037   29.524  394.905   41.790  333.279   41.716  185.287   9.8742  170.109   10.752 15.17873 14.59841 
1 1 1   -7    7    7 o  1575.98   35.876 28703.41  1296.16 27750.91  1832.86 29656.29  1833.23  1541.91   51.927  1594.95   50.201 -53.04358 72.22537 
1 1 1   -7    7    8 o  791.833   18.663  7202.06  338.772  7385.56  479.100  7018.58  479.091  800.621   26.139  780.347   26.821 20.27386 37.45129 
1 1 1   -7    7    9 f  804.385   18.911  7432.90  348.717  6851.98  492.989  8014.64  493.332  770.805   27.946  834.077   25.832 -63.27155 38.05583 
1 1 1   -7    7   10 o  1395.47   31.840 22469.38  1018.56 22013.80  1440.17 22925.31  1440.76  1375.70   45.729  1404.33   44.810 -28.62744 64.02467 
1 1 1   -7    7   11 o  741.170   17.608  6310.52  299.184  6387.20  422.618  6233.49  423.603  744.445   24.798  735.363   25.165 9.081665 35.33046 
1 1 1   -7    7   12 o  503.157   12.748  2907.46  146.921  2828.21  207.057  2987.82  208.508  495.743   18.251  509.598   17.876 -13.85526 25.54663 
1 1 1   -7    7   13 o  618.416   15.088  4392.76  213.895  4507.87  301.697  4276.43  303.296  625.496   21.070  609.104   21.756 16.39240 30.28640 
1 1 1   -7    7   14 o  887.716   20.865  9075.47  424.609  9953.29  599.607  8192.49  601.371  927.424   28.236  840.401   31.269 87.02338 42.13074 
1 1 1   -7    7   15 o  192.570   10.482  426.939   46.098  426.939   46.098   0.0000   0.0000  192.570   10.482  ?   ?  0.000000 10.48175 
1 1 1   -7    7   16 o  587.003   14.476  3963.71  194.801  3376.19  277.059  4538.12  273.949  539.953   22.432  626.988   19.082 -87.03473 29.44990 
1 1 1   -7    7   17 o  629.693   21.477  4594.56  309.568   0.0000   0.0000  4594.56  309.568  ?   ?   629.693   21.477 0.000000 21.47653 
1 1 1   -7    7   18 o  191.076   7.3887  419.697   32.304   0.0000   0.0000  419.697   32.304  ?   ?   191.076   7.3887 0.000000 7.388664 
1 1 1   -7    7   19 o  383.578   15.208  1700.97  133.461   0.0000   0.0000  1700.97  133.461  ?   ?   383.578   15.208 0.000000 15.20770 
1 1 1   -7    7   20 o  652.271   16.170  4922.19  241.790   0.0000   0.0000  4922.19  241.790  ?   ?   652.271   16.170 0.000000 16.17001 
1 1 1   -7    7   21 o  321.664   9.4869  1191.33   69.880   0.0000   0.0000  1191.33   69.880  ?   ?   321.664   9.4869 0.000000 9.486898 
1 1 1   -7    7   22 o  321.432   9.5733  1190.30   70.464   0.0000   0.0000  1190.30   70.464  ?   ?   321.432   9.5733 0.000000 9.573320 
1 1 1   -7    7   23 o  207.844   7.5446  497.325   35.888   0.0000   0.0000  497.325   35.888  ?   ?   207.844   7.5446 0.000000 7.544566 
1 1 1   -7    7   25 o  111.112   6.4489  142.389   16.356   0.0000   0.0000  142.389   16.356  ?   ?   111.112   6.4489 0.000000 6.448944 
1 1 1   -7    7   26 o  259.384   12.782  782.461   75.773   0.0000   0.0000  782.461   75.773  ?   ?   259.384   12.782 0.000000 12.78243 
1 1 1   -7    7   27 o  306.056   13.888  1092.91   97.184   0.0000   0.0000  1092.91   97.184  ?   ?   306.056   13.888 0.000000 13.88761 
1 1 1   -7    7   28 o   39.839   12.524   18.266   12.750   0.0000   0.0000   18.266   12.750  ?   ?    39.839   12.524 0.000000 12.52405 
1 1 1   -7    7   29 o   38.414   8.5539   17.709   7.3394   0.0000   0.0000   17.709   7.3394  ?   ?    38.414   8.5539 0.000000 8.553923 
1 1 1   -7    7   30 o  111.492   8.5942  144.628   21.796   0.0000   0.0000  144.628   21.796  ?   ?   111.492   8.5942 0.000000 8.594174 
1 1 1   -7    7   31 o  217.271   8.1935  547.389   40.737   0.0000   0.0000  547.389   40.737  ?   ?   217.271   8.1935 0.000000 8.193542 
1 1 1   -7    7   32 o  143.761   8.9864  241.459   29.468   0.0000   0.0000  241.459   29.468  ?   ?   143.761   8.9864 0.000000 8.986425 
1 1 1   -7    7   35 o  103.334   7.1877  125.200   16.921   0.0000   0.0000  125.200   16.921  ?   ?   103.334   7.1877 0.000000 7.187694 
1 1 1   -7    7   36 o   94.831   7.3038  105.958   15.756   0.0000   0.0000  105.958   15.756  ?   ?    94.831   7.3038 0.000000 7.303823 
1 1 1   -7    7   37 o   51.186   8.5123   31.849   9.6378   0.0000   0.0000   31.849   9.6378  ?   ?    51.186   8.5123 0.000000 8.512295 
1 1 1   -7    7   38 o   58.830   8.0945   41.844   10.628   0.0000   0.0000   41.844   10.628  ?   ?    58.830   8.0945 0.000000 8.094518 
1 1 1   -7    7   39 o   33.126   9.1584   13.669   7.1876   0.0000   0.0000   13.669   7.1876  ?   ?    33.126   9.1584 0.000000 9.158413 
1 1 1   -7    7   40 o   17.130   7.5939  -1.5947   5.9248   0.0000   0.0000  -1.5947   5.9248  ?   ?    17.130   7.5939 0.000000 7.593934 
1 1 1   -7    8    1 o  395.399   10.509  1795.60   95.175  1780.19  135.022  1810.81  134.178  393.289   15.003  396.685   14.781 -3.396027 21.06120 
1 1 1   -7    8    2 o  891.649   20.755  9154.74  424.238  9267.76  600.685  9042.26  599.243  894.634   29.329  883.581   29.626 11.05334 41.68761 
1 1 1   -7    8    3 o  973.963   32.094 10989.15  715.594   0.0000   0.0000 10989.15  715.594  ?   ?   973.963   32.094 0.000000 32.09364 
1 1 1   -7    8    4 o  763.386   18.033  6697.31  315.587  6536.39  446.865  6857.44  445.753  752.663   25.937  771.079   25.251 -18.41547 36.19902 
1 1 1   -7    8    5 o  300.533   8.9259  1036.77   61.427  1057.60   87.270  1016.30   86.477  303.327   12.578  297.326   12.717 6.001038 17.88601 
1 1 1   -7    8    6 o  605.898   14.758  4213.78  204.989  4237.04  290.474  4190.70  289.325  606.786   20.913  603.452   20.946 3.334839 29.59909 
1 1 1   -7    8    7 o  522.192   13.107  3130.79  156.783  3315.81  221.954  2946.54  221.496  537.017   18.055  506.096   19.126 30.92087 26.30148 
1 1 1   -7    8    8 o  446.323   11.651  2286.77  119.105  2253.38  168.310  2320.26  168.571  442.704   16.614  449.252   16.395 -6.548035 23.34155 
1 1 1   -7    8    9 o  345.984   9.8229  1374.04   77.831  1430.01  109.986  1317.90  110.155  352.739   13.627  338.566   14.224 14.17307 19.69841 
1 1 1   -7    8   10 o  732.210   17.413  6158.14  292.280  6089.62  413.128  6226.81  413.566  726.921   24.828  735.113   24.576 -8.191833 34.93378 
1 1 1   -7    8   11 o  1079.67   24.894 13424.18  616.149 13278.98  871.177 13569.50  871.557  1070.65   35.544  1082.43   35.170 -11.77966 50.00305 
1 1 1   -7    8   12 o  362.295   10.103  1507.00   83.826  1425.39  118.253  1589.43  118.845  352.008   14.686  371.806   13.968 -19.79785 20.26821 
1 1 1   -7    8   13 o  625.319   15.237  4492.48  218.421  4639.00  308.329  4344.87  309.462  634.390   21.231  613.793   22.029 20.59668 30.59456 
1 1 1   -7    8   14 o  810.625   19.180  7565.73  356.433  8011.00  503.303  7117.73  504.845  832.066   26.419  783.755   28.144 48.31097 38.60134 
1 1 1   -7    8   15 o  477.796   12.329  2624.53  134.926  2716.27  189.761  2530.73  191.884  485.422   17.079  468.395   17.903 17.02652 24.74298 
1 1 1   -7    8   16 o  348.961   13.918  1403.17  111.115  1403.17  111.115   0.0000   0.0000  348.961   13.918  ?   ?  0.000000 13.91769 
1 1 1   -7    8   17 o  382.784   14.380  1689.94  125.959   0.0000   0.0000  1689.94  125.959  ?   ?   382.784   14.380 0.000000 14.37969 
1 1 1   -7    8   18 o  345.656   13.332  1378.30  105.441   0.0000   0.0000  1378.30  105.441  ?   ?   345.656   13.332 0.000000 13.33152 
1 1 1   -7    8   19 o  562.427   13.812  3648.38  178.083   0.0000   0.0000  3648.38  178.083  ?   ?   562.427   13.812 0.000000 13.81204 
1 1 1   -7    8   20 o  297.283   8.7757  1016.82   59.741   0.0000   0.0000  1016.82   59.741  ?   ?   297.283   8.7757 0.000000 8.775719 
1 1 1   -7    8   21 o  395.216   10.842  1800.64   98.137   0.0000   0.0000  1800.64   98.137  ?   ?   395.216   10.842 0.000000 10.84200 
1 1 1   -7    8   22 o  191.988   7.2463  424.176   31.835   0.0000   0.0000  424.176   31.835  ?   ?   191.988   7.2463 0.000000 7.246266 
1 1 1   -7    8   24 o  292.071   9.0381  983.789   60.442   0.0000   0.0000  983.789   60.442  ?   ?   292.071   9.0381 0.000000 9.038099 
1 1 1   -7    8   25 o  211.288   7.6795  514.497   37.135   0.0000   0.0000  514.497   37.135  ?   ?   211.288   7.6795 0.000000 7.679457 
1 1 1   -7    8   26 o   90.551   6.6832   94.813   13.776   0.0000   0.0000   94.813   13.776  ?   ?    90.551   6.6832 0.000000 6.683241 
1 1 1   -7    8   27 o  231.007   8.0578  615.781   42.606   0.0000   0.0000  615.781   42.606  ?   ?   231.007   8.0578 0.000000 8.057772 
1 1 1   -7    8   28 o  105.681   11.281  131.008   26.907   0.0000   0.0000  131.008   26.907  ?   ?   105.681   11.281 0.000000 11.28063 
1 1 1   -7    8   29 o  248.412   12.973  722.116   73.621   0.0000   0.0000  722.116   73.621  ?   ?   248.412   12.973 0.000000 12.97286 
1 1 1   -7    8   30 o  144.224   7.1492  240.603   23.564   0.0000   0.0000  240.603   23.564  ?   ?   144.224   7.1492 0.000000 7.149232 
1 1 1   -7    8   31 o  142.579   7.1142  235.502   23.180   0.0000   0.0000  235.502   23.180  ?   ?   142.579   7.1142 0.000000 7.114209 
1 1 1   -7    8   32 o   49.585   8.2213   29.301   9.0180   0.0000   0.0000   29.301   9.0180  ?   ?    49.585   8.2213 0.000000 8.221274 
1 1 1   -7    8   33 o   44.016   8.9599   23.443   8.7331   0.0000   0.0000   23.443   8.7331  ?   ?    44.016   8.9599 0.000000 8.959922 
1 1 1   -7    8   34 o   30.162   9.7521   10.484   7.6873   0.0000   0.0000   10.484   7.6873  ?   ?    30.162   9.7521 0.000000 9.752123 
1 1 1   -7    8   35 o   24.121   9.0258   5.3000   6.7253   0.0000   0.0000   5.3000   6.7253  ?   ?    24.121   9.0258 0.000000 9.025829 
1 1 1   -7    8   36 o   38.060   9.2693   17.883   8.0112   0.0000   0.0000   17.883   8.0112  ?   ?    38.060   9.2693 0.000000 9.269333 
1 1 1   -7    8   37 o   28.382   9.2863   9.3872   6.9594   0.0000   0.0000   9.3872   6.9594  ?   ?    28.382   9.2863 0.000000 9.286304 
1 1 1   -7    8   38 o   19.888   8.1255   1.9894   5.8680   0.0000   0.0000   1.9894   5.8680  ?   ?    19.888   8.1255 0.000000 8.125486 
1 1 1   -7    8   39 o   34.574   9.7404   14.974   8.0481   0.0000   0.0000   14.974   8.0481  ?   ?    34.574   9.7404 0.000000 9.740376 
1 1 1   -7    8   40 o   43.986   15.878   25.295   20.511   0.0000   0.0000   25.295   20.511  ?   ?    43.986   15.878 0.000000 15.87821 
1 1 1   -7    9    1 o  806.971   18.859  7489.95  348.875  7857.13  494.026  7124.67  492.744  824.800   26.161  785.079   27.421 39.72101 37.89824 
1 1 1   -7    9    2 o  973.995   32.030 10982.10  714.214   0.0000   0.0000 10982.10  714.214  ?   ?   973.995   32.030 0.000000 32.03048 
1 1 1   -7    9    3 o  904.009   20.970  9398.95  434.577  9722.62  615.545  9077.30  613.627  917.515   29.303  886.291   30.246 31.22369 42.11235 
1 1 1   -7    9    4 o  171.163   7.0276  336.488   27.517  334.462   39.442  338.409   38.407  170.459   10.139  171.488   9.8106 -1.029099 14.10862 
1 1 1   -7    9    5 o  808.596   19.014  7511.43  352.447  7026.24  499.000  7994.44  497.874  780.525   27.933  832.946   26.106 -52.42157 38.23303 
1 1 1   -7    9    6 o  1172.60   26.889 15829.36  722.812 15665.71  1022.86 15992.60  1021.56  1163.28   38.409  1175.50   37.959 -12.22180 54.00077 
1 1 1   -7    9    7 o  489.679   12.464  2752.85  139.798  2688.75  198.452  2816.00  196.965  483.526   17.935  494.899   17.388 -11.37323 24.97975 
1 1 1   -7    9    8 o  635.124   15.384  4630.62  223.992  4569.77  317.185  4691.15  316.361  630.064   21.994  638.430   21.647 -8.365601 30.85955 
1 1 1   -7    9    9 o  562.402   13.920  3630.22  179.466  3707.99  253.910  3552.59  253.695  567.698   19.539  555.616   19.950 12.08234 27.92477 
1 1 1   -7    9   10 o  782.247   18.499  7031.59  331.739  7373.18  468.997  6689.56  469.302  799.695   25.616  761.444   26.928 38.25061 37.16543 
1 1 1   -7    9   11 o  642.825   15.576  4746.00  229.542  4728.98  324.298  4763.08  324.944  640.642   22.115  642.956   22.079 -2.313782 31.24951 
1 1 1   -7    9   12 o  878.997   20.568  8892.00  414.458  8737.56  585.887  9046.69  586.377  869.005   29.452  884.397   28.961 -15.39178 41.30610 
1 1 1   -7    9   13 f  247.939   8.2561  705.953   46.861  630.265   66.047  782.683   66.500  233.965   12.358  260.891   11.145 -26.92633 16.64090 
1 1 1   -7    9   14 o  518.518   13.123  3091.13  155.865  3293.72  220.139  2887.48  220.716  534.547   17.990  500.243   19.283 34.30331 26.37160 
1 1 1   -7    9   15 o  868.763   20.454  8714.53  407.352  8971.88  575.445  8456.05  576.721  877.992   28.628  851.918   29.575 26.07434 41.16153 
1 1 1   -7    9   16 o  988.041   23.209 11318.98  525.682 12207.12  742.217 10425.03  744.643  1020.54   31.764  941.109   34.574 79.42719 46.94988 
1 1 1   -7    9   17 o  218.180   7.5639  547.088   37.775  526.243   55.026  565.669   51.950  213.625   11.276  221.616   10.253 -7.990433 15.24080 
1 1 1   -7    9   18 o  540.944   18.876  3394.15  233.725   0.0000   0.0000  3394.15  233.725  ?   ?   540.944   18.876 0.000000 18.87641 
1 1 1   -7    9   19 o  320.206   12.627  1183.61   92.507   0.0000   0.0000  1183.61   92.507  ?   ?   320.206   12.627 0.000000 12.62694 
1 1 1   -7    9   20 o  799.291   19.225  7430.11  352.260   0.0000   0.0000  7430.11  352.260  ?   ?   799.291   19.225 0.000000 19.22468 
1 1 1   -7    9   21 f  267.734   8.5350  825.138   52.318   0.0000   0.0000  825.138   52.318  ?   ?   267.734   8.5350 0.000000 8.535039 
1 1 1   -7    9   22 o  198.760   11.325  457.289   51.388   0.0000   0.0000  457.289   51.388  ?   ?   198.760   11.325 0.000000 11.32501 
1 1 1   -7    9   23 o  316.538   9.1853  1155.17   66.583   0.0000   0.0000  1155.17   66.583  ?   ?   316.538   9.1853 0.000000 9.185327 
1 1 1   -7    9   24 o  174.611   7.0261  351.171   28.067   0.0000   0.0000  351.171   28.067  ?   ?   174.611   7.0261 0.000000 7.026139 
1 1 1   -7    9   25 o   72.070   6.6316   60.224   10.834   0.0000   0.0000   60.224   10.834  ?   ?    72.070   6.6316 0.000000 6.631594 
1 1 1   -7    9   26 o  157.262   6.9438  285.099   24.972   0.0000   0.0000  285.099   24.972  ?   ?   157.262   6.9438 0.000000 6.943805 
1 1 1   -7    9   27 o   82.827   6.5180   79.412   12.276   0.0000   0.0000   79.412   12.276  ?   ?    82.827   6.5180 0.000000 6.517970 
1 1 1   -7    9   28 o  240.295   8.1230  666.958   44.683   0.0000   0.0000  666.958   44.683  ?   ?   240.295   8.1230 0.000000 8.123046 
1 1 1   -7    9   29 o  208.449   12.348  508.552   58.742   0.0000   0.0000  508.552   58.742  ?   ?   208.449   12.348 0.000000 12.34812 
1 1 1   -7    9   30 o  238.604   13.007  669.895   70.878   0.0000   0.0000  669.895   70.878  ?   ?   238.604   13.007 0.000000 13.00712 
1 1 1   -7    9   31 o   72.297   14.139   63.950   22.593   0.0000   0.0000   63.950   22.593  ?   ?    72.297   14.139 0.000000 14.13869 
1 1 1   -7    9   32 o  158.415   7.3921  291.747   26.771   0.0000   0.0000  291.747   26.771  ?   ?   158.415   7.3921 0.000000 7.392112 
1 1 1   -7    9   33 o   64.979   7.4750   49.737   10.932   0.0000   0.0000   49.737   10.932  ?   ?    64.979   7.4750 0.000000 7.475034 
1 1 1   -7    9   34 f   80.320   7.0790   75.697   12.901   0.0000   0.0000   75.697   12.901  ?   ?    80.320   7.0790 0.000000 7.079048 
1 1 1   -7    9   35 o   34.145   8.8366   14.272   6.9697   0.0000   0.0000   14.272   6.9697  ?   ?    34.145   8.8366 0.000000 8.836616 
1 1 1   -7    9   36 o  106.601   8.6271  135.467   20.902   0.0000   0.0000  135.467   20.902  ?   ?   106.601   8.6271 0.000000 8.627057 
1 1 1   -7    9   37 o  116.476   8.7575  162.669   23.213   0.0000   0.0000  162.669   23.213  ?   ?   116.476   8.7575 0.000000 8.757479 
1 1 1   -7    9   38 o   36.904   9.2258   17.013   7.7834   0.0000   0.0000   17.013   7.7834  ?   ?    36.904   9.2258 0.000000 9.225760 
1 1 1   -7    9   39 o  106.782   7.3486  135.953   17.879   0.0000   0.0000  135.953   17.879  ?   ?   106.782   7.3486 0.000000 7.348617 
1 1 1   -7   10    2 o  716.971   16.989  5904.32  279.240  5714.29  395.615  6093.00  394.200  704.127   24.546  727.250   23.676 -23.12262 34.10411 
1 1 1   -7   10    3 o  577.400   14.100  3826.38  186.641  3765.33  264.750  3886.71  263.158  572.027   20.221  581.233   19.779 -9.206665 28.28592 
1 1 1   -7   10    4 o  876.966   20.365  8837.89  409.421  9197.89  580.184  8480.80  577.839  893.130   28.373  857.373   29.443 35.75635 40.88905 
1 1 1   -7   10    5 o  1138.17   26.133 14909.76  681.871 14687.95  965.308 15130.66  963.317  1126.64   37.427  1143.70   36.790 -17.05249 52.48091 
1 1 1   -7   10    6 o  643.576   15.500  4754.50  228.680  4782.08  324.093  4727.15  322.716  644.595   21.964  640.874   21.999 3.721375 31.08645 
1 1 1   -7   10    7 f  206.293   7.5365  488.620   35.581  485.651   50.850  491.469   49.805  205.478   10.833  206.727   10.544 -1.249527 15.11764 
1 1 1   -7   10    8 o  302.903   9.0241  1053.17   62.592  1122.49   89.352  986.372   87.709  312.524   12.497  292.889   13.096 19.63495 18.10184 
1 1 1   -7   10    9 o  127.215   6.8212  186.095   19.820  162.078   28.412  208.864   27.663  118.394   10.579  134.648   9.0139 -16.25443 13.89879 
1 1 1   -7   10   10 o  262.441   8.4519  790.738   50.783  818.470   72.178  763.553   71.463  266.806   11.830  257.660   12.133 9.146118 16.94564 
1 1 1   -7   10   11 o  654.249   15.820  4917.68  237.275  5050.77  335.586  4784.64  335.529  661.944   22.146  644.147   22.758 17.79742 31.75468 
1 1 1   -7   10   12 o  219.975   7.9123  555.736   39.835  636.128   56.294  475.103   56.378  235.209   10.466  203.067   12.166 32.14186 16.04896 
1 1 1   -7   10   13 o  198.674   7.6352  453.441   34.710  477.538   48.967  429.106   49.208  203.694   10.522  193.006   11.169 10.68796 15.34490 
1 1 1   -7   10   14 o  528.213   13.321  3209.31  161.177  3261.01  227.624  3157.33  228.255  531.551   18.709  522.952   19.072 8.598999 26.71619 
1 1 1   -7   10   15 o  612.415   15.024  4318.28  210.919  4399.82  297.994  4236.42  298.578  616.473   21.117  604.773   21.571 11.69965 30.18648 
1 1 1   -7   10   16 o  236.186   8.1556  641.181   44.092  655.438   61.962  626.557   62.756  238.492   11.366  233.119   11.781 5.372574 16.37006 
1 1 1   -7   10   17 o  587.047   14.545  3973.79  195.745  4109.31  275.840  3836.31  277.822  594.983   20.253  574.536   21.130 20.44684 29.26838 
1 1 1   -7   10   18 o  376.656   14.234  1639.23  122.684   0.0000   0.0000  1639.23  122.684  ?   ?   376.656   14.234 0.000000 14.23394 
1 1 1   -7   10   19 o  507.422   17.892  2990.22  207.802   0.0000   0.0000  2990.22  207.802  ?   ?   507.422   17.892 0.000000 17.89213 
1 1 1   -7   10   20 o  662.209   22.623  5140.05  342.935   0.0000   0.0000  5140.05  342.935  ?   ?   662.209   22.623 0.000000 22.62333 
1 1 1   -7   10   21 o  668.595   16.365  5189.86  250.831   0.0000   0.0000  5189.86  250.831  ?   ?   668.595   16.365 0.000000 16.36514 
1 1 1   -7   10   22 o  296.373   11.953  1016.31   81.045   0.0000   0.0000  1016.31   81.045  ?   ?   296.373   11.953 0.000000 11.95307 
1 1 1   -7   10   23 o   83.422   6.2923   80.414   11.945   0.0000   0.0000   80.414   11.945  ?   ?    83.422   6.2923 0.000000 6.292318 
1 1 1   -7   10   24 o  553.260   14.458  3560.92  183.220   0.0000   0.0000  3560.92  183.220  ?   ?   553.260   14.458 0.000000 14.45830 
1 1 1   -7   10   25 o  260.161   8.3644  780.618   49.821   0.0000   0.0000  780.618   49.821  ?   ?   260.161   8.3644 0.000000 8.364447 
1 1 1   -7   10   26 o  199.167   9.7200  459.256   44.246   0.0000   0.0000  459.256   44.246  ?   ?   199.167   9.7200 0.000000 9.720031 
1 1 1   -7   10   27 o   90.345   7.0313   94.547   14.448   0.0000   0.0000   94.547   14.448  ?   ?    90.345   7.0313 0.000000 7.031304 
1 1 1   -7   10   28 o   46.681   9.1738   26.053   9.4669   0.0000   0.0000   26.053   9.4669  ?   ?    46.681   9.1738 0.000000 9.173795 
1 1 1   -7   10   29 o   34.998   10.056   14.542   8.4944   0.0000   0.0000   14.542   8.4944  ?   ?    34.998   10.056 0.000000 10.05587 
1 1 1   -7   10   30 o  109.668   6.9601  139.416   17.408   0.0000   0.0000  139.416   17.408  ?   ?   109.668   6.9601 0.000000 6.960124 
1 1 1   -7   10   31 o  122.466   12.243  178.404   33.910   0.0000   0.0000  178.404   33.910  ?   ?   122.466   12.243 0.000000 12.24254 
1 1 1   -7   10   32 o  179.645   12.491  385.222   51.121   0.0000   0.0000  385.222   51.121  ?   ?   179.645   12.491 0.000000 12.49109 
1 1 1   -7   10   33 o   81.501   13.730   82.061   24.743   0.0000   0.0000   82.061   24.743  ?   ?    81.501   13.730 0.000000 13.73032 
1 1 1   -7   10   34 o   53.576   9.0427   34.666   10.711   0.0000   0.0000   34.666   10.711  ?   ?    53.576   9.0427 0.000000 9.042719 
1 1 1   -7   10   35 o  166.599   12.773  340.585   48.411   0.0000   0.0000  340.585   48.411  ?   ?   166.599   12.773 0.000000 12.77315 
1 1 1   -7   10   36 o  103.779   8.6512  128.626   20.395   0.0000   0.0000  128.626   20.395  ?   ?   103.779   8.6512 0.000000 8.651181 
1 1 1   -7   10   37 o   21.248   8.6323   2.4817   6.5781   0.0000   0.0000   2.4817   6.5781  ?   ?    21.248   8.6323 0.000000 8.632274 
1 1 1   -7   10   38 o   88.741   8.6763   95.107   17.425   0.0000   0.0000   95.107   17.425  ?   ?    88.741   8.6763 0.000000 8.676303 
1 1 1   -7   11    1 o  1154.41   37.661 15434.67  995.345 15434.67  995.345   0.0000   0.0000  1154.41   37.661  ?   ?  0.000000 37.66139 
1 1 1   -7   11    2 o  783.001   26.119  7065.31  468.181  7065.31  468.181   0.0000   0.0000  783.001   26.119  ?   ?  0.000000 26.11922 
1 1 1   -7   11    3 o  929.257   21.502  9925.54  458.057  9964.08  648.700  9887.22  646.884  929.259   30.493  925.657   30.526 3.601563 43.14686 
1 1 1   -7   11    4 o  943.971   21.831 10243.17  472.417 10362.81  669.247 10124.33  666.956  947.621   30.848  936.589   31.107 11.03192 43.80907 
1 1 1   -7   11    5 o  357.831   9.8919  1469.66   81.066  1458.08  115.742  1480.81  113.579  356.159   14.204  358.954   13.828 -2.795105 19.82393 
1 1 1   -7   11    6 o  609.344   14.783  4261.89  206.496  4295.59  293.094  4228.67  290.976  610.960   20.957  606.176   20.971 4.784546 29.64772 
1 1 1   -7   11    7 o  1491.50   34.009 25698.80  1162.84 25358.21  1645.43 26038.64  1643.59  1474.77   48.736  1494.81   48.025 -20.03979 68.42268 
1 1 1   -7   11    8 o  638.614   15.406  4682.72  225.538  4867.78  320.011  4500.08  317.918  650.226   21.498  625.062   22.222 25.16473 30.91901 
1 1 1   -7   11    9 o  632.300   15.326  4591.31  222.154  4604.83  315.189  4577.97  313.167  632.252   21.779  630.414   21.702 1.837769 30.74549 
1 1 1   -7   11   10 o  412.852   11.008  1957.24  104.094  1963.31  148.009  1951.30  146.425  413.111   15.657  411.855   15.536 1.255707 22.05729 
1 1 1   -7   11   11 o  880.747   20.615  8931.16  416.236  8869.22  589.481  8992.75  587.815  875.191   29.423  881.359   29.133 -6.167358 41.40583 
1 1 1   -7   11   12 o  950.190   22.146 10412.49  482.407 10316.44  682.604 10508.33  681.849  942.290   31.645  951.156   31.313 -8.865723 44.51874 
1 1 1   -7   11   13 o  985.732   22.966 11228.40  518.964 11531.30  734.030 10925.68  733.822  994.543   32.238  967.590   33.132 26.95300 46.22739 
1 1 1   -7   11   14 o  416.817   11.190  1997.54  106.829  1972.33  150.874  2022.89  151.284  413.521   15.945  418.822   15.785 -5.300598 22.43689 
1 1 1   -7   11   15 o  364.923   10.259  1531.25   85.742  1478.59  120.992  1584.37  121.525  357.978   14.775  370.654   14.329 -12.67566 20.58228 
1 1 1   -7   11   16 f  447.350   11.815  2304.00  121.057  2515.39  170.936  2091.29  171.464  466.591   16.004  425.022   17.636 41.56888 23.81562 
1 1 1   -7   11   17 o  412.591   15.749  1968.99  148.683  1968.99  148.683   0.0000   0.0000  412.591   15.749  ?   ?  0.000000 15.74857 
1 1 1   -7   11   18 o  158.349   6.8418  288.419   24.778  289.191   36.758  287.777   33.544  158.224   10.188  157.936   9.3060 0.2876434 13.79852 
1 1 1   -7   11   19 o  322.116   12.762  1198.84   94.049   0.0000   0.0000  1198.84   94.049  ?   ?   322.116   12.762 0.000000 12.76156 
1 1 1   -7   11   20 o  457.215   16.410  2428.04  171.720   0.0000   0.0000  2428.04  171.720  ?   ?   457.215   16.410 0.000000 16.40988 
1 1 1   -7   11   22 o   62.194   8.1374   45.259   11.324   0.0000   0.0000   45.259   11.324  ?   ?    62.194   8.1374 0.000000 8.137444 
1 1 1   -7   11   23 o  176.669   7.1289  359.510   28.813   0.0000   0.0000  359.510   28.813  ?   ?   176.669   7.1289 0.000000 7.128946 
1 1 1   -7   11   24 o  368.438   10.284  1568.78   86.776   0.0000   0.0000  1568.78   86.776  ?   ?   368.438   10.284 0.000000 10.28392 
1 1 1   -7   11   25 o  186.380   7.3628  400.438   31.397   0.0000   0.0000  400.438   31.397  ?   ?   186.380   7.3628 0.000000 7.362771 
1 1 1   -7   11   26 o  168.095   7.2463  325.931   27.858   0.0000   0.0000  325.931   27.858  ?   ?   168.095   7.2463 0.000000 7.246274 
1 1 1   -7   11   27 o   35.078   9.3357   14.721   7.6389   0.0000   0.0000   14.721   7.6389  ?   ?    35.078   9.3357 0.000000 9.335744 
1 1 1   -7   11   28 o   84.290   7.0831   82.458   13.560   0.0000   0.0000   82.458   13.560  ?   ?    84.290   7.0831 0.000000 7.083078 
1 1 1   -7   11   29 o  191.191   7.4832  422.757   32.735   0.0000   0.0000  422.757   32.735  ?   ?   191.191   7.4832 0.000000 7.483201 
1 1 1   -7   11   30 o  102.497   6.8612  121.887   16.029   0.0000   0.0000  121.887   16.029  ?   ?   102.497   6.8612 0.000000 6.861190 
1 1 1   -7   11   31 o  122.811   6.9605  175.169   19.516   0.0000   0.0000  175.169   19.516  ?   ?   122.811   6.9605 0.000000 6.960468 
1 1 1   -7   11   32 o   83.475   7.0331   81.414   13.334   0.0000   0.0000   81.414   13.334  ?   ?    83.475   7.0331 0.000000 7.033064 
1 1 1   -7   11   33 o  104.104   12.752  132.005   29.798   0.0000   0.0000  132.005   29.798  ?   ?   104.104   12.752 0.000000 12.75210 
1 1 1   -7   11   34 o   93.090   12.991  106.969   26.969   0.0000   0.0000  106.969   26.969  ?   ?    93.090   12.991 0.000000 12.99078 
1 1 1   -7   11   35 o   36.162   13.667   12.893   15.504   0.0000   0.0000   12.893   15.504  ?   ?    36.162   13.667 0.000000 13.66693 
1 1 1   -7   11   36 o   61.762   7.6767   45.631   10.635   0.0000   0.0000   45.631   10.635  ?   ?    61.762   7.6767 0.000000 7.676713 
1 1 1   -7   11   37 o   16.449   7.1888  -0.8686   5.1365   0.0000   0.0000  -0.8686   5.1365  ?   ?    16.449   7.1888 0.000000 7.188787 
1 1 1   -7   11   38 o   35.051   13.306   12.739   14.735   0.0000   0.0000   12.739   14.735  ?   ?    35.051   13.306 0.000000 13.30616 
1 1 1   -7   12    1 o  110.631   8.9765  141.281   22.570  141.281   22.570   0.0000   0.0000  110.631   8.9765  ?   ?  0.000000 8.976492 
1 1 1   -7   12    2 o  1009.83   33.100 11778.73  765.225 11778.73  765.225   0.0000   0.0000  1009.83   33.100  ?   ?  0.000000 33.10014 
1 1 1   -7   12    3 o  715.366   24.090  5893.20  394.502  5893.20  394.502   0.0000   0.0000  715.366   24.090  ?   ?  0.000000 24.09031 
1 1 1   -7   12    4 o  718.920   24.226  5952.70  398.691  5952.70  398.691   0.0000   0.0000  718.920   24.226  ?   ?  0.000000 24.22581 
1 1 1   -7   12    5 o  644.209   15.493  4764.38  228.799  4713.89  324.954  4814.01  322.206  639.879   22.186  646.700   21.765 -6.820801 31.07934 
1 1 1   -7   12    6 o  720.094   17.053  5955.54  281.505  6116.13  399.582  5797.31  396.651  728.636   23.954  709.297   24.430 19.33850 34.21489 
1 1 1   -7   12    7 o  1426.87   32.489 23519.16  1062.71 24151.55  1504.12 22888.83  1501.67  1439.82   45.627  1401.04   46.821 38.78040 65.37609 
1 1 1   -7   12    8 o  1043.40   24.054 12537.40  575.364 12699.12  814.899 12376.64  812.482  1047.12   33.992  1033.62   34.337 13.50354 48.31654 
1 1 1   -7   12    9 o  722.180   17.200  5994.23  284.760  5973.06  404.055  6015.12  401.381  719.490   24.533  722.070   24.283 -2.579956 34.51846 
1 1 1   -7   12   10 o  300.954   9.0157  1039.98   62.131  1087.05   88.862  994.973   86.904  307.443   12.635  294.087   12.922 13.35522 18.07265 
1 1 1   -7   12   11 o  508.569   12.851  2972.54  149.704  3087.03  212.715  2860.18  210.728  517.627   17.953  498.143   18.485 19.48331 25.76845 
1 1 1   -7   12   12 o  250.234   8.2657  719.251   47.351  774.755   67.719  666.156   66.234  259.481   11.412  240.514   12.051 18.96785 16.59726 
1 1 1   -7   12   13 f  591.115   14.556  4020.58  197.244  3984.94  279.684  4055.85  278.211  586.950   20.819  592.231   20.523 -5.280945 29.23381 
1 1 1   -7   12   14 o  356.092   10.070  1457.79   82.117  1420.74  116.638  1494.21  115.631  350.963   14.528  360.012   14.038 -9.049042 20.20223 
1 1 1   -7   12   15 o   87.004   9.9330   88.108   19.457   88.108   19.457   0.0000   0.0000   87.004   9.9330  ?   ?  0.000000 9.933018 
1 1 1   -7   12   16 o  222.564   8.0229  569.593   40.867  571.019   57.780  568.166   57.810  222.487   11.366  221.924   11.401 0.5623474 16.09915 
1 1 1   -7   12   17 o   80.658   6.9817   75.249   12.782   79.700   18.352   71.055   17.814   82.668   9.8791   77.939   10.216 4.728775 14.21140 
1 1 1   -7   12   18 o  192.997   7.6798  428.573   33.910  485.360   47.581  369.961   48.340  205.127   10.150  178.792   11.861 26.33527 15.61109 
1 1 1   -7   12   19 o  437.631   11.443  2208.95  114.698   0.0000   0.0000  2208.95  114.698  ?   ?   437.631   11.443 0.000000 11.44253 
1 1 1   -7   12   21 o  240.786   10.667  670.001   58.735   0.0000   0.0000  670.001   58.735  ?   ?   240.786   10.667 0.000000 10.66706 
1 1 1   -7   12   22 o  121.931   8.3988  171.951   23.333   0.0000   0.0000  171.951   23.333  ?   ?   121.931   8.3988 0.000000 8.398829 
1 1 1   -7   12   23 o  349.902   13.363  1422.25  106.990   0.0000   0.0000  1422.25  106.990  ?   ?   349.902   13.363 0.000000 13.36280 
1 1 1   -7   12   25 o  134.682   6.8791  209.243   21.169   0.0000   0.0000  209.243   21.169  ?   ?   134.682   6.8791 0.000000 6.879078 
1 1 1   -7   12   26 o  252.883   8.1910  738.235   47.422   0.0000   0.0000  738.235   47.422  ?   ?   252.883   8.1910 0.000000 8.191048 
1 1 1   -7   12   27 o  306.201   9.3159  1085.08   65.317   0.0000   0.0000  1085.08   65.317  ?   ?   306.201   9.3159 0.000000 9.315878 
1 1 1   -7   12   28 o   51.381   8.1896   31.243   9.3227   0.0000   0.0000   31.243   9.3227  ?   ?    51.381   8.1896 0.000000 8.189563 
1 1 1   -7   12   29 o  140.121   6.9867  227.208   22.372   0.0000   0.0000  227.208   22.372  ?   ?   140.121   6.9867 0.000000 6.986678 
1 1 1   -7   12   30 o  112.409   6.8546  146.601   17.580   0.0000   0.0000  146.601   17.580  ?   ?   112.409   6.8546 0.000000 6.854600 
1 1 1   -7   12   31 o   72.811   7.1646   62.045   11.804   0.0000   0.0000   62.045   11.804  ?   ?    72.811   7.1646 0.000000 7.164582 
1 1 1   -7   12   32 o   63.634   7.5926   47.775   10.858   0.0000   0.0000   47.775   10.858  ?   ?    63.634   7.5926 0.000000 7.592606 
1 1 1   -7   12   33 o   73.526   7.0231   63.500   11.694   0.0000   0.0000   63.500   11.694  ?   ?    73.526   7.0231 0.000000 7.023075 
1 1 1   -7   12   34 o  143.411   12.246  250.658   39.877   0.0000   0.0000  250.658   39.877  ?   ?   143.411   12.246 0.000000 12.24642 
1 1 1   -7   12   35 o   72.858   6.9810   62.708   11.518   0.0000   0.0000   62.708   11.518  ?   ?    72.858   6.9810 0.000000 6.981020 
1 1 1   -7   12   36 o   25.311   10.980  -0.4042   11.795   0.0000   0.0000  -0.4042   11.795  ?   ?    25.311   10.980 0.000000 10.97970 
1 1 1   -7   12   37 o   99.222   13.150  125.435   29.176   0.0000   0.0000  125.435   29.176  ?   ?    99.222   13.150 0.000000 13.15016 
1 1 1   -7   13    1 o  695.515   16.493  5554.09  262.961  5375.06  373.426  5730.20  370.360  683.170   23.881  705.533   22.929 -22.36292 33.10619 
1 1 1   -7   13    2 o  503.260   12.529  2905.92  144.545  2804.34  205.944  3004.55  202.923  493.779   18.225  511.205   17.341 -17.42609 25.15639 
1 1 1   -7   13    3 o  700.545   23.647  5652.08  379.222  5652.08  379.222   0.0000   0.0000  700.545   23.647  ?   ?  0.000000 23.64731 
1 1 1   -7   13    4 o  107.431   9.1617  133.325   22.348  133.325   22.348   0.0000   0.0000  107.431   9.1617  ?   ?  0.000000 9.161745 
1 1 1   -7   13    5 o  993.419   32.684 11410.28  743.320 11410.28  743.320   0.0000   0.0000  993.419   32.684  ?   ?  0.000000 32.68404 
1 1 1   -7   13    6 o  1397.98   31.762 22573.96  1017.90 23411.58  1441.45 21740.79  1437.62  1417.86   44.402  1365.49   45.991 52.36450 63.92773 
1 1 1   -7   13    7 o  758.292   17.853  6608.44  310.346  6823.92  440.518  6396.10  437.289  769.170   25.016  744.521   25.659 24.64899 35.83572 
1 1 1   -7   13    8 o  208.080   10.460  498.041   49.733   0.0000   0.0000  498.041   49.733  ?   ?   208.080   10.460 0.000000 10.45957 
1 1 1   -7   13    9 o  606.719   14.724  4229.04  204.795  4447.04  291.100  4015.40  288.169  621.165   20.471  590.072   21.338 31.09235 29.56969 
1 1 1   -7   13   10 o  664.240   15.914  5073.19  242.324  5407.28  344.348  4745.42  341.073  684.447   21.975  640.875   23.254 43.57227 31.99417 
1 1 1   -7   13   11 o  229.029   7.9079  602.522   41.457  669.097   59.733  540.647   57.585  241.154   10.832  216.652   11.637 24.50227 15.89858 
1 1 1   -7   13   12 o  760.611   18.081  6670.16  315.269  6701.37  447.219  6639.33  444.509  759.706   25.716  756.191   25.679 3.514648 36.34183 
1 1 1   -7   13   13 o   98.861   6.7423  112.655   15.189  125.664   22.216  101.236   20.813  104.187   9.4026   93.366   9.8737 10.82117 13.63449 
1 1 1   -7   13   14 o  498.089   18.182  2870.79  207.260  2870.79  207.260   0.0000   0.0000  498.089   18.182  ?   ?  0.000000 18.18187 
1 1 1   -7   13   15 o  271.614   8.6841  848.305   54.003  794.898   77.094  899.756   75.669  262.412   12.855  279.365   11.842 -16.95340 17.47806 
1 1 1   -7   13   16 o  183.419   7.4931  386.968   31.441  387.155   44.995  386.789   43.951  183.124   10.766  183.067   10.517 0.5693054E-01 15.05007 
1 1 1   -7   13   17 o  355.895   10.137  1458.49   82.621  1487.84  117.233  1429.53  116.458  358.656   14.287  351.504   14.483 7.152527 20.34426 
1 1 1   -7   13   18 o  266.953   8.6768  820.219   53.030  837.655   74.839  802.638   75.152  269.248   12.156  263.492   12.477 5.756165 17.41975 
1 1 1   -7   13   20 o  300.642   8.9148  1041.26   61.374   0.0000   0.0000  1041.26   61.374  ?   ?   300.642   8.9148 0.000000 8.914812 
1 1 1   -7   13   21 o  235.846   7.9564  640.669   42.956   0.0000   0.0000  640.669   42.956  ?   ?   235.846   7.9564 0.000000 7.956438 
1 1 1   -7   13   22 o  429.123   11.304  2129.62  111.110   0.0000   0.0000  2129.62  111.110  ?   ?   429.123   11.304 0.000000 11.30448 
1 1 1   -7   13   23 o  112.220   8.2495  145.809   21.074   0.0000   0.0000  145.809   21.074  ?   ?   112.220   8.2495 0.000000 8.249521 
1 1 1   -7   13   24 o   91.707   8.1458   97.639   16.947   0.0000   0.0000   97.639   16.947  ?   ?    91.707   8.1458 0.000000 8.145776 
1 1 1   -7   13   25 o  326.923   12.791  1243.97   95.680   0.0000   0.0000  1243.97   95.680  ?   ?   326.923   12.791 0.000000 12.79136 
1 1 1   -7   13   26 o   61.412   9.0178   44.469   12.318   0.0000   0.0000   44.469   12.318  ?   ?    61.412   9.0178 0.000000 9.017778 
1 1 1   -7   13   27 o  252.764   8.1988  738.497   47.445   0.0000   0.0000  738.497   47.445  ?   ?   252.764   8.1988 0.000000 8.198828 
1 1 1   -7   13   28 o  220.335   7.8922  561.721   39.800   0.0000   0.0000  561.721   39.800  ?   ?   220.335   7.8922 0.000000 7.892190 
1 1 1   -7   13   29 o  112.865   6.9516  147.699   17.899   0.0000   0.0000  147.699   17.899  ?   ?   112.865   6.9516 0.000000 6.951550 
1 1 1   -7   13   30 o   30.548   9.2572   10.960   7.0420   0.0000   0.0000   10.960   7.0420  ?   ?    30.548   9.2572 0.000000 9.257214 
1 1 1   -7   13   31 o   67.830   7.1659   53.967   10.975   0.0000   0.0000   53.967   10.975  ?   ?    67.830   7.1659 0.000000 7.165874 
1 1 1   -7   13   32 o   50.387   7.3583   30.154   8.2489   0.0000   0.0000   30.154   8.2489  ?   ?    50.387   7.3583 0.000000 7.358328 
1 1 1   -7   13   33 o   79.691   6.7837   74.458   12.275   0.0000   0.0000   74.458   12.275  ?   ?    79.691   6.7837 0.000000 6.783661 
1 1 1   -7   13   34 o   75.674   6.8469   67.406   11.750   0.0000   0.0000   67.406   11.750  ?   ?    75.674   6.8469 0.000000 6.846928 
1 1 1   -7   13   35 o   95.713   7.1588  108.120   15.594   0.0000   0.0000  108.120   15.594  ?   ?    95.713   7.1588 0.000000 7.158837 
1 1 1   -7   13   36 o   53.192   7.9863   34.204   9.4381   0.0000   0.0000   34.204   9.4381  ?   ?    53.192   7.9863 0.000000 7.986329 
1 1 1   -7   14    1 o  198.914   7.0213  454.237   31.967  445.784   46.409  461.868   44.096  196.870   10.319  200.443   9.6246 -3.573074 14.11084 
1 1 1   -7   14    2 o  623.738   14.810  4466.07  211.764  4816.90  301.300  4123.59  297.691  647.027   20.338  598.437   21.736 48.58972 29.76718 
1 1 1   -7   14    3 o  695.543   16.359  5555.80  260.846  5877.60  370.743  5240.34  367.067  714.422   22.666  674.380   23.781 40.04291 32.85191 
1 1 1   -7   14    4 o  1026.58   33.693 12195.20  791.855 12195.20  791.855   0.0000   0.0000  1026.58   33.693  ?   ?  0.000000 33.69325 
1 1 1   -7   14    5 o  380.656   14.626  1666.16  127.393  1666.16  127.393   0.0000   0.0000  380.656   14.626  ?   ?  0.000000 14.62593 
1 1 1   -7   14    6 o  187.553   10.443  404.829   44.723  404.829   44.723   0.0000   0.0000  187.553   10.443  ?   ?  0.000000 10.44303 
1 1 1   -7   14    7 o  144.523   6.6982  240.027   22.131  270.600   32.593  213.870   30.147  153.302   9.3182  136.189   9.7200 17.11325 13.46504 
1 1 1   -7   14    8 o  345.653   9.6453  1371.92   76.354  1428.07  109.658  1319.08  106.378  352.354   13.601  338.609   13.733 13.74478 19.32822 
1 1 1   -7   14    9 o  418.685   11.056  2013.82  106.021  1990.76  151.469  2035.98  148.451  415.777   15.921  420.539   15.425 -4.761749 22.16738 
1 1 1   -7   14   10 f  702.543   16.793  5681.63  270.454  5708.15  384.363  5655.62  380.625  702.247   23.910  699.041   23.786 3.206909 33.72679 
1 1 1   -7   14   11 o  470.469   12.123  2545.46  130.642  2527.70  186.473  2562.58  183.086  468.004   17.411  471.305   16.973 -3.301331 24.31530 
1 1 1   -7   14   12 o  233.027   8.0186  623.998   42.772  581.817   61.762  662.870   59.290  224.635   12.038  239.942   10.807 -15.30751 16.17673 
1 1 1   -7   14   13 o  187.803   10.830  406.772   46.427  406.772   46.427   0.0000   0.0000  187.803   10.830  ?   ?  0.000000 10.82967 
1 1 1   -7   14   14 o  709.475   24.296  5872.06  394.579   0.0000   0.0000  5872.06  394.579  ?   ?   709.475   24.296 0.000000 24.29626 
1 1 1   -7   14   15 o  512.567   13.088  3029.89  153.668  2859.36  218.561  3196.60  216.097  496.160   19.252  525.080   17.979 -28.91989 26.34174 
1 1 1   -7   14   16 o  220.885   7.9421  561.232   40.151  584.485   57.652  539.333   55.949  225.030   11.211  216.125   11.332 8.905579 15.94060 
1 1 1   -7   14   17 o  111.784   6.8785  144.038   17.542  167.604   25.470  122.775   24.194  120.360   9.3033  102.754   10.415 17.60594 13.96469 
1 1 1   -7   14   18 o  105.990   10.108  130.509   24.264  130.509   24.264   0.0000   0.0000  105.990   10.108  ?   ?  0.000000 10.10845 
1 1 1   -7   14   19 o  364.303   8.1712  1526.39   68.241  1590.46  120.259  1495.97   82.877  370.346   14.191  360.205   10.046 10.14093 17.38727 
1 1 1   -7   14   20 o  373.264   10.052  1607.32   85.938   0.0000   0.0000  1607.32   85.938  ?   ?   373.264   10.052 0.000000 10.05225 
1 1 1   -7   14   21 o   47.084   6.3886   25.939   6.7180   0.0000   0.0000   25.939   6.7180  ?   ?    47.084   6.3886 0.000000 6.388640 
1 1 1   -7   14   22 o  224.924   7.5299  582.767   38.772   0.0000   0.0000  582.767   38.772  ?   ?   224.924   7.5299 0.000000 7.529928 
1 1 1   -7   14   23 o  211.222   7.4669  514.095   36.099   0.0000   0.0000  514.095   36.099  ?   ?   211.222   7.4669 0.000000 7.466919 
1 1 1   -7   14   24 o  337.155   14.384  1327.01  110.920   0.0000   0.0000  1327.01  110.920  ?   ?   337.155   14.384 0.000000 14.38407 
1 1 1   -7   14   25 o  135.113   6.6615  210.600   20.570   0.0000   0.0000  210.600   20.570  ?   ?   135.113   6.6615 0.000000 6.661492 
1 1 1   -7   14   26 f  209.485   10.004  509.211   47.901   0.0000   0.0000  509.211   47.901  ?   ?   209.485   10.004 0.000000 10.00354 
1 1 1   -7   14   27 o  151.981   8.9654  268.223   31.097   0.0000   0.0000  268.223   31.097  ?   ?   151.981   8.9654 0.000000 8.965437 
1 1 1   -7   14   28 o  228.326   10.459  608.312   54.601   0.0000   0.0000  608.312   54.601  ?   ?   228.326   10.459 0.000000 10.45930 
1 1 1   -7   14   29 o  177.977   9.5054  370.000   38.642   0.0000   0.0000  370.000   38.642  ?   ?   177.977   9.5054 0.000000 9.505397 
1 1 1   -7   14   30 o  100.791   6.8624  118.190   15.761   0.0000   0.0000  118.190   15.761  ?   ?   100.791   6.8624 0.000000 6.862390 
1 1 1   -7   14   31 o   64.034   7.1221   48.196   10.278   0.0000   0.0000   48.196   10.278  ?   ?    64.034   7.1221 0.000000 7.122124 
1 1 1   -7   14   32 o   48.732   7.5032   28.311   8.1137   0.0000   0.0000   28.311   8.1137  ?   ?    48.732   7.5032 0.000000 7.503198 
1 1 1   -7   14   33 o   29.501   8.3224   10.512   5.8714   0.0000   0.0000   10.512   5.8714  ?   ?    29.501   8.3224 0.000000 8.322425 
1 1 1   -7   14   34 o   77.760   6.9394   71.283   12.240   0.0000   0.0000   71.283   12.240  ?   ?    77.760   6.9394 0.000000 6.939392 
1 1 1   -7   14   35 o   34.791   9.0759   14.972   7.3133   0.0000   0.0000   14.972   7.3133  ?   ?    34.791   9.0759 0.000000 9.075941 
1 1 1   -7   15    1 o  808.854   18.752  7518.45  347.711  7787.59  493.651  7253.45  489.846  821.779   26.238  792.927   26.987 28.85217 37.63945 
1 1 1   -7   15    2 o  572.346   13.859  3760.30  181.846  3775.89  259.072  3745.16  255.306  572.762   19.761  570.448   19.552 2.313171 27.79845 
1 1 1   -7   15    3 o  137.644   6.3730  217.698   20.055  210.095   29.523  224.212   27.328  134.995   9.6027  139.556   8.5835 -4.560577 12.87974 
1 1 1   -7   15    4 o  682.989   16.225  5358.98  254.045  5313.23  361.333  5403.70  357.249  678.865   23.252  684.704   22.792 -5.839417 32.55963 
1 1 1   -7   15    5 o  280.893   12.171  907.331   78.185  907.331   78.185   0.0000   0.0000  280.893   12.171  ?   ?  0.000000 12.17073 
1 1 1   -7   15    6 o  731.428   24.703  6177.55  413.615  6177.55  413.615   0.0000   0.0000  731.428   24.703  ?   ?  0.000000 24.70294 
1 1 1   -7   15    7 o  604.191   20.997  4210.67  290.378  4210.67  290.378   0.0000   0.0000  604.191   20.997  ?   ?  0.000000 20.99672 
1 1 1   -7   15    8 o  706.261   24.072  5768.45  389.172  5768.45  389.172   0.0000   0.0000  706.261   24.072  ?   ?  0.000000 24.07200 
1 1 1   -7   15    9 o  935.361   30.993 10191.05  663.650   0.0000   0.0000 10191.05  663.650  ?   ?   935.361   30.993 0.000000 30.99279 
1 1 1   -7   15   10 o  995.134   23.097 11462.86  526.919 11626.17  747.401 11301.49  742.972  996.787   32.752  982.584   33.031 14.20251 46.51623 
1 1 1   -7   15   11 o  301.776   9.0675  1046.63   62.658  975.454   90.544  1112.04   86.798  290.829   13.619  310.742   12.208 -19.91394 18.28957 
1 1 1   -7   15   12 o  367.305   10.110  1551.47   85.050  1692.36  122.169  1418.97  118.473  383.081   13.935  350.597   14.774 32.48459 20.30845 
1 1 1   -7   15   13 o  355.643   10.052  1455.03   81.872  1372.37  117.563  1532.88  114.084  344.628   14.916  364.486   13.678 -19.85760 20.23779 
1 1 1   -7   15   14 o  290.695   8.9479  971.974   59.558  924.215   85.812  1016.36   82.729  282.862   13.270  296.832   12.184 -13.96991 18.01511 
1 1 1   -7   15   15 o  306.210   9.2205  1078.97   64.651  1056.48   93.005  1099.99   89.934  302.332   13.453  308.637   12.738 -6.304901 18.52675 
1 1 1   -7   15   16 o   71.120   6.7580   58.601   10.886   61.685   16.190   56.056   14.707   72.542   10.001   69.166   9.5281 3.376396 13.81333 
1 1 1   -7   15   17 o  527.208   19.228  3241.10  231.997  3241.10  231.997   0.0000   0.0000  527.208   19.228  ?   ?  0.000000 19.22780 
1 1 1   -7   15   18 o  503.121   12.873  2927.07  148.354  3180.17  211.171  2680.43  208.463  522.438   17.657  478.956   19.024 43.48190 25.95555 
1 1 1   -7   15   19 o  449.857   11.881  2339.23  122.423  2382.65  173.937  2296.60  172.339  452.128   16.811  443.806   16.970 8.321198 23.88719 
1 1 1   -7   15   20 o  225.929   7.5936  587.785   39.274   0.0000   0.0000  587.785   39.274  ?   ?   225.929   7.5936 0.000000 7.593632 
1 1 1   -7   15   21 o  167.477   6.7978  323.006   26.045   0.0000   0.0000  323.006   26.045  ?   ?   167.477   6.7978 0.000000 6.797814 
1 1 1   -7   15   22 o  376.357   10.081  1636.40   86.900   0.0000   0.0000  1636.40   86.900  ?   ?   376.357   10.081 0.000000 10.08122 
1 1 1   -7   15   23 o  510.749   12.758  3027.86  149.376   0.0000   0.0000  3027.86  149.376  ?   ?   510.749   12.758 0.000000 12.75771 
1 1 1   -7   15   24 o  150.111   10.632  262.075   36.351   0.0000   0.0000  262.075   36.351  ?   ?   150.111   10.632 0.000000 10.63224 
1 1 1   -7   15   25 o  167.230   9.1542  324.068   34.960   0.0000   0.0000  324.068   34.960  ?   ?   167.230   9.1542 0.000000 9.154194 
1 1 1   -7   15   26 o  212.286   7.5712  520.527   36.787   0.0000   0.0000  520.527   36.787  ?   ?   212.286   7.5712 0.000000 7.571236 
1 1 1   -7   15   27 o  134.471   6.8549  209.094   21.062   0.0000   0.0000  209.094   21.062  ?   ?   134.471   6.8549 0.000000 6.854895 
1 1 1   -7   15   28 o  124.593   8.6580  180.955   24.575   0.0000   0.0000  180.955   24.575  ?   ?   124.593   8.6580 0.000000 8.657950 
1 1 1   -7   15   29 o  222.944   10.437  583.544   53.194   0.0000   0.0000  583.544   53.194  ?   ?   222.944   10.437 0.000000 10.43697 
1 1 1   -7   15   30 o   94.092   8.5035  104.049   18.144   0.0000   0.0000  104.049   18.144  ?   ?    94.092   8.5035 0.000000 8.503489 
1 1 1   -7   15   31 o   34.803   9.0095   14.737   7.2437   0.0000   0.0000   14.737   7.2437  ?   ?    34.803   9.0095 0.000000 9.009536 
1 1 1   -7   15   32 o   17.084   6.9677   1.3192   4.3057   0.0000   0.0000   1.3192   4.3057  ?   ?    17.084   6.9677 0.000000 6.967732 
1 1 1   -7   15   33 o   84.716   6.7047   84.232   12.915   0.0000   0.0000   84.232   12.915  ?   ?    84.716   6.7047 0.000000 6.704730 
1 1 1   -7   15   34 o   86.304   6.7704   87.689   13.288   0.0000   0.0000   87.689   13.288  ?   ?    86.304   6.7704 0.000000 6.770373 
1 1 1   -7   16    1 o  942.931   21.703 10231.67  469.132 10382.98  665.482 10082.19  661.442  947.529   30.677  933.616   30.947 13.91309 43.57573 
1 1 1   -7   16    2 o  409.319   10.585  1923.60   99.236  1963.91  142.242  1885.38  138.513  413.242   15.040  404.893   14.948 8.349091 21.20516 
1 1 1   -7   16    3 o  417.118   10.742  1997.78  102.627  2066.47  147.197  1932.81  143.161  423.868   15.173  409.904   15.262 13.96341 21.52064 
1 1 1   -7   16    4 o  189.222   6.9661  411.162   30.166  403.504   44.227  417.824   41.251  187.238   10.344  190.603   9.4704 -3.365295 14.02450 
1 1 1   -7   16    5 o  765.766   17.810  6745.38  312.646  7203.46  444.443  6296.65  439.889  789.698   24.580  737.918   26.045 51.78040 35.81208 
1 1 1   -7   16    6 o  497.485   17.836  2851.81  203.082  2851.81  203.082   0.0000   0.0000  497.485   17.836  ?   ?  0.000000 17.83593 
1 1 1   -7   16    7 o  376.722   14.665  1634.24  126.408  1634.24  126.408   0.0000   0.0000  376.722   14.665  ?   ?  0.000000 14.66510 
1 1 1   -7   16    8 o  906.993   30.341  9585.48  629.966  9585.48  629.966   0.0000   0.0000  906.993   30.341  ?   ?  0.000000 30.34073 
1 1 1   -7   16    9 o  669.594   23.051  5197.89  353.310  5197.89  353.310   0.0000   0.0000  669.594   23.051  ?   ?  0.000000 23.05120 
1 1 1   -7   16   10 o  527.893   13.168  3206.45  159.359  3167.57  227.878  3243.66  222.939  523.259   19.029  529.675   18.388 -6.416260 26.46160 
1 1 1   -7   16   11 o  227.594   7.8139  595.342   40.708  586.814   59.619  602.791   55.720  225.591   11.567  228.751   10.655 -3.160065 15.72622 
1 1 1   -7   16   12 o  520.766   13.084  3125.57  156.078  3168.81  223.418  3084.36  218.132  522.888   18.668  515.923   18.473 6.964172 26.26328 
1 1 1   -7   16   13 o  590.226   14.455  4019.65  195.584  4188.58  279.148  3856.77  274.116  600.238   20.316  575.749   20.803 24.48956 29.07723 
1 1 1   -7   16   14 o  205.796   7.5714  487.088   35.659  582.235   52.265  404.225   48.775  224.740   10.171  187.015   11.431 37.72542 15.30115 
1 1 1   -7   16   15 o  244.397   11.366  689.539   63.504   0.0000   0.0000  689.539   63.504  ?   ?   244.397   11.366 0.000000 11.36566 
1 1 1   -7   16   16 o  234.814   11.864  637.398   63.654  637.398   63.654   0.0000   0.0000  234.814   11.864  ?   ?  0.000000 11.86351 
1 1 1   -7   16   17 o  228.120   8.0423  599.093   41.992  610.719   60.972  588.603   57.916  229.788   11.612  225.644   11.232 4.143677 16.15528 
1 1 1   -7   16   18 o  367.371   10.363  1557.10   87.184  1521.07  125.165  1591.06  121.510  361.761   15.126  370.261   14.343 -8.499969 20.84473 
1 1 1   -7   16   19 o  452.208   11.881  2365.20  123.064  2564.50  175.532  2172.54  172.583  469.021   16.350  431.118   17.499 37.90353 23.94876 
1 1 1   -7   16   20 o   78.179   6.2075   70.670   11.034   0.0000   0.0000   70.670   11.034  ?   ?    78.179   6.2075 0.000000 6.207457 
1 1 1   -7   16   21 o  276.322   8.3770  880.245   53.003   0.0000   0.0000  880.245   53.003  ?   ?   276.322   8.3770 0.000000 8.377012 
1 1 1   -7   16   22 o  166.146   6.8208  318.045   25.924   0.0000   0.0000  318.045   25.924  ?   ?   166.146   6.8208 0.000000 6.820758 
1 1 1   -7   16   23 o  218.124   7.3850  548.447   36.875   0.0000   0.0000  548.447   36.875  ?   ?   218.124   7.3850 0.000000 7.385005 
1 1 1   -7   16   24 o  265.744   8.2412  815.318   50.145   0.0000   0.0000  815.318   50.145  ?   ?   265.744   8.2412 0.000000 8.241200 
1 1 1   -7   16   25 o  159.323   6.8299  292.907   24.887   0.0000   0.0000  292.907   24.887  ?   ?   159.323   6.8299 0.000000 6.829884 
1 1 1   -7   16   26 o   73.606   6.4713   62.896   10.808   0.0000   0.0000   62.896   10.808  ?   ?    73.606   6.4713 0.000000 6.471258 
1 1 1   -7   16   27 o   90.204   6.4564   94.321   13.263   0.0000   0.0000   94.321   13.263  ?   ?    90.204   6.4564 0.000000 6.456437 
1 1 1   -7   16   28 o   62.156   8.7842   45.763   12.168   0.0000   0.0000   45.763   12.168  ?   ?    62.156   8.7842 0.000000 8.784195 
1 1 1   -7   16   29 o   60.715   6.9081   43.239   9.4443   0.0000   0.0000   43.239   9.4443  ?   ?    60.715   6.9081 0.000000 6.908103 
1 1 1   -7   16   30 o   79.911   8.2973   75.299   14.979   0.0000   0.0000   75.299   14.979  ?   ?    79.911   8.2973 0.000000 8.297312 
1 1 1   -7   16   31 o   75.608   6.5379   66.883   11.221   0.0000   0.0000   66.883   11.221  ?   ?    75.608   6.5379 0.000000 6.537916 
1 1 1   -7   16   32 o   57.998   7.1719   39.841   9.3325   0.0000   0.0000   39.841   9.3325  ?   ?    57.998   7.1719 0.000000 7.171854 
1 1 1   -7   16   33 o   72.071   12.008   64.577   19.142   0.0000   0.0000   64.577   19.142  ?   ?    72.071   12.008 0.000000 12.00843 
1 1 1   -7   16   34 o   72.924   8.6097   63.946   14.116   0.0000   0.0000   63.946   14.116  ?   ?    72.924   8.6097 0.000000 8.609699 
1 1 1   -7   17    1 o  991.733   22.610 11331.12  514.039 12072.73  729.065 10598.01  724.874  1020.87   31.189  955.776   33.133 65.09418 45.50373 
1 1 1   -7   17    2 o  309.803   8.6599  1101.85   61.443  1240.61   88.803  974.423   85.101  328.536   11.810  291.036   12.786 37.49969 17.40610 
1 1 1   -7   17    3 o  550.998   13.473  3487.16  170.182  3406.89  242.909  3564.54  238.500  543.654   19.522  556.228   18.731 -12.57465 27.05470 
1 1 1   -7   17    4 o  545.593   13.296  3419.58  166.297  3499.80  237.550  3342.50  232.879  551.021   18.833  538.471   18.895 12.54974 26.67787 
1 1 1   -7   17    5 o  684.174   16.153  5385.19  253.355  5586.48  360.827  5189.45  355.821  695.245   22.670  669.925   23.204 25.32037 32.43971 
1 1 1   -7   17    6 o  715.668   16.871  5897.50  276.794  6051.80  393.956  5747.06  388.983  722.966   23.803  704.413   24.124 18.55359 33.88977 
1 1 1   -7   17    7 o  301.007   12.762  1043.47   87.862  1043.47   87.862   0.0000   0.0000  301.007   12.762  ?   ?  0.000000 12.76173 
1 1 1   -7   17    8 o  672.278   23.128  5243.41  355.902  5243.41  355.902   0.0000   0.0000  672.278   23.128  ?   ?  0.000000 23.12755 
1 1 1   -7   17    9 o  701.562   24.084  5724.02  386.771  5724.02  386.771   0.0000   0.0000  701.562   24.084  ?   ?  0.000000 24.08426 
1 1 1   -7   17   10 o  241.688   11.653  673.460   64.374  673.460   64.374   0.0000   0.0000  241.688   11.653  ?   ?  0.000000 11.65303 
1 1 1   -7   17   11 o  507.047   12.608  2960.54  146.555  3182.67  210.224  2750.50  204.418  524.321   17.514  487.146   18.337 37.17413 25.35770 
1 1 1   -7   17   12 o  113.402   6.5310  148.096   16.907  155.972   25.643  142.040   22.486  116.070   9.7267  110.820   8.9265 5.250008 13.20189 
1 1 1   -7   17   13 o   89.128   6.4456   91.664   13.081  128.504   20.009   64.169   17.286  105.423   8.3474   73.949   10.491 31.47397 13.40671 
1 1 1   -7   17   14 o  394.764   10.677  1795.50   96.536  1822.60  139.452  1770.56  133.771  396.646   15.365  391.045   14.950 5.601379 21.43816 
1 1 1   -7   17   15 o  236.077   11.871  644.257   64.038  644.257   64.038   0.0000   0.0000  236.077   11.871  ?   ?  0.000000 11.87086 
1 1 1   -7   17   16 o  187.559   7.4131  404.919   31.811  440.099   47.097  375.403   43.139  195.142   10.567  180.196   10.488 14.94608 14.88867 
1 1 1   -7   17   17 o  150.092   7.0919  259.479   24.333  253.143   36.110  264.750   32.933  147.776   10.732  151.316   9.5424 -3.540558 14.36106 
1 1 1   -7   17   18 o  257.355   11.735  766.844   69.052   0.0000   0.0000  766.844   69.052  ?   ?   257.355   11.735 0.000000 11.73515 
1 1 1   -7   17   19 o   35.040   7.8253   14.685   6.1268   8.9071   10.450   17.711   7.5632   30.927   11.309   38.456   8.7736 -7.529341 14.31297 
1 1 1   -7   17   20 o  289.340   8.9533  965.759   59.315  1100.27   85.467  840.771   82.387  308.047   12.126  268.865   13.409 39.18201 18.07903 
1 1 1   -7   17   21 o  318.572   13.380  1180.54   97.500   0.0000   0.0000  1180.54   97.500  ?   ?   318.572   13.380 0.000000 13.38032 
1 1 1   -7   17   22 o  120.020   9.7662  167.455   26.639   0.0000   0.0000  167.455   26.639  ?   ?   120.020   9.7662 0.000000 9.766188 
1 1 1   -7   17   23 o  164.443   10.367  314.164   38.881   0.0000   0.0000  314.164   38.881  ?   ?   164.443   10.367 0.000000 10.36675 
1 1 1   -7   17   24 o  181.782   10.715  384.364   44.454   0.0000   0.0000  384.364   44.454  ?   ?   181.782   10.715 0.000000 10.71509 
1 1 1   -7   17   25 o  245.112   11.988  701.858   67.155   0.0000   0.0000  701.858   67.155  ?   ?   245.112   11.988 0.000000 11.98770 
1 1 1   -7   17   26 o  129.521   10.199  196.242   30.040   0.0000   0.0000  196.242   30.040  ?   ?   129.521   10.199 0.000000 10.19947 
1 1 1   -7   17   27 o  115.424   10.204  156.572   26.722   0.0000   0.0000  156.572   26.722  ?   ?   115.424   10.204 0.000000 10.20392 
1 1 1   -7   17   28 o  144.656   10.572  246.705   34.815   0.0000   0.0000  246.705   34.815  ?   ?   144.656   10.572 0.000000 10.57168 
1 1 1   -7   17   29 o   52.414   11.159   33.614   12.996   0.0000   0.0000   33.614   12.996  ?   ?    52.414   11.159 0.000000 11.15870 
1 1 1   -7   17   32 o   65.730   10.977   53.091   15.957   0.0000   0.0000   53.091   15.957  ?   ?    65.730   10.977 0.000000 10.97669 
1 1 1   -7   17   33 o   83.076   6.5676   81.156   12.406   0.0000   0.0000   81.156   12.406  ?   ?    83.076   6.5676 0.000000 6.567556 
1 1 1   -7   18    1 o  435.783   10.990  2181.38  109.706  2354.43  157.156  2016.91  153.215  452.323   15.177  418.513   15.999 33.80984 22.05272 
1 1 1   -7   18    2 o  604.980   14.437  4206.83  200.221  4397.96  285.397  4021.60  280.965  617.429   20.191  590.273   20.796 27.15601 28.98496 
1 1 1   -7   18    3 o  149.758   9.5356  258.449   32.567  258.449   32.567   0.0000   0.0000  149.758   9.5356  ?   ?  0.000000 9.535559 
1 1 1   -7   18    4 o  844.885   19.622  8233.01  380.057  8417.62  540.051  8051.88  534.950  851.258   27.711  832.394   28.074 18.86334 39.44696 
1 1 1   -7   18    5 o  486.894   12.121  2724.48  135.291  2800.74  193.899  2652.13  188.861  492.709   17.193  479.440   17.211 13.26917 24.32754 
1 1 1   -7   18    6 o  266.351   8.0553  814.960   49.129  883.289   71.748  754.641   67.411  277.014   11.322  255.992   11.517 21.02257 16.14989 
1 1 1   -7   18    7 o  632.480   15.162  4608.70  219.831  4685.63  313.690  4534.46  308.160  635.734   21.555  625.392   21.526 10.34131 30.46346 
1 1 1   -7   18    8 o  240.721   7.7924  665.891   42.945  666.766   63.313  665.146   58.445  240.519   11.516  240.324   10.635 0.1953125 15.67550 
1 1 1   -7   18    9 o  376.095   14.804  1633.54  127.390  1633.54  127.390   0.0000   0.0000  376.095   14.804  ?   ?  0.000000 14.80433 
1 1 1   -7   18   10 o   74.710   10.060   65.320   16.792   65.320   16.792   0.0000   0.0000   74.710   10.060  ?   ?  0.000000 10.06022 
1 1 1   -7   18   11 o  218.756   11.270  552.279   56.329  552.279   56.329   0.0000   0.0000  218.756   11.270  ?   ?  0.000000 11.27032 
1 1 1   -7   18   12 o  198.725   7.3199  454.159   33.290  477.643   49.785  435.166   44.771  203.430   10.713  194.227   10.090 9.203506 14.71655 
1 1 1   -7   18   13 o  419.775   10.962  2030.75  105.399  2205.72  152.662  1871.38  145.695  436.399   15.283  401.764   15.850 34.63464 22.01816 
1 1 1   -7   18   15 o  205.816   7.5430  487.527   35.529  518.344   53.093  462.535   47.813  211.758   10.974  200.082   10.460 11.67628 15.16105 
1 1 1   -7   18   16 o  216.474   10.529  541.552   52.092   0.0000   0.0000  541.552   52.092  ?   ?   216.474   10.529 0.000000 10.52860 
1 1 1   -7   18   17 o  108.499   8.9375  136.469   22.033   0.0000   0.0000  136.469   22.033  ?   ?   108.499   8.9375 0.000000 8.937453 
1 1 1   -7   18   18 o  191.657   7.5181  423.181   32.968  428.764   49.096  418.596   44.491  192.333   11.183  190.202   10.241 2.130859 15.16419 
1 1 1   -7   18   19 o  283.089   8.9154  924.427   57.786  894.769   84.680  950.274   79.052  277.414   13.355  286.274   12.073 -8.859253 18.00276 
1 1 1   -7   18   20 o  221.049   8.0401  563.418   40.675  488.221   59.621  628.888   55.631  204.801   12.762  233.094   10.437 -28.29245 16.48686 
1 1 1   -7   18   21 o  130.169   9.6282  196.680   28.528   0.0000   0.0000  196.680   28.528  ?   ?   130.169   9.6282 0.000000 9.628172 
1 1 1   -7   18   22 o  390.146   15.218  1782.86  135.844   0.0000   0.0000  1782.86  135.844  ?   ?   390.146   15.218 0.000000 15.21768 
1 1 1   -7   18   23 o  241.617   11.622  679.338   64.183   0.0000   0.0000  679.338   64.183  ?   ?   241.617   11.622 0.000000 11.62172 
1 1 1   -7   18   24 o  106.964   6.2067  132.149   15.154   0.0000   0.0000  132.149   15.154  ?   ?   106.964   6.2067 0.000000 6.206673 
1 1 1   -7   18   25 f  190.746   7.0958  420.394   30.974   0.0000   0.0000  420.394   30.974  ?   ?   190.746   7.0958 0.000000 7.095844 
1 1 1   -7   18   26 o  141.790   10.126  235.375   32.697   0.0000   0.0000  235.375   32.697  ?   ?   141.790   10.126 0.000000 10.12572 
1 1 1   -7   18   27 o  107.523   8.4374  135.167   20.631   0.0000   0.0000  135.167   20.631  ?   ?   107.523   8.4374 0.000000 8.437429 
1 1 1   -7   18   28 o   40.757   6.9748   19.780   6.2827   0.0000   0.0000   19.780   6.2827  ?   ?    40.757   6.9748 0.000000 6.974756 
1 1 1   -7   18   29 o  128.298   10.252  195.294   29.903   0.0000   0.0000  195.294   29.903  ?   ?   128.298   10.252 0.000000 10.25248 
1 1 1   -7   18   31 o   38.953   9.0073   18.601   7.8828   0.0000   0.0000   18.601   7.8828  ?   ?    38.953   9.0073 0.000000 9.007295 
1 1 1   -7   19    1 o  279.788   11.391  900.622   72.910   0.0000   0.0000  900.622   72.910  ?   ?   279.788   11.391 0.000000 11.39112 
1 1 1   -7   19    2 o  265.928   7.9558  812.191   48.446  878.130   70.446  753.023   66.731  276.267   11.146  255.773   11.410 20.49442 15.95022 
1 1 1   -7   19    3 o  788.764   18.293  7175.90  330.765  7614.60  470.254  6746.34  465.330  809.813   25.362  761.670   26.691 48.14264 36.81914 
1 1 1   -7   19    4 o  498.748   12.520  2862.11  143.031  2680.62  204.764  3035.03  199.878  481.555   18.583  512.784   17.027 -31.22849 25.20428 
1 1 1   -7   19    5 o  622.045   15.001  4457.45  213.911  4368.99  305.256  4542.79  299.848  613.792   21.729  626.160   20.918 -12.36853 30.16131 
1 1 1   -7   19    6 o  348.609   9.4878  1397.06   75.752  1451.24  109.774  1347.81  104.668  354.780   13.522  341.907   13.380 12.87311 19.02261 
1 1 1   -7   19    7 o  351.279   9.4533  1418.80   76.057  1594.14  110.258  1259.62  105.052  371.876   12.953  330.361   13.902 41.51550 19.00154 
1 1 1   -7   19    8 f  316.372   9.0250  1150.92   65.388  1137.02   95.296  1163.29   89.887  313.875   13.274  317.628   12.368 -3.752838 18.14310 
1 1 1   -7   19    9 o  418.249   10.858  2013.97  104.017  2103.59  150.539  1932.10  143.891  426.512   15.422  408.743   15.384 17.76953 21.78279 
1 1 1   -7   19   10 o  275.464   12.442  876.196   78.368  876.196   78.368   0.0000   0.0000  275.464   12.442  ?   ?  0.000000 12.44222 
1 1 1   -7   19   11 o  244.889   11.791  692.560   66.001  692.560   66.001   0.0000   0.0000  244.889   11.791  ?   ?  0.000000 11.79127 
1 1 1   -7   19   12 o  105.426   9.9668  129.038   23.802  129.038   23.802   0.0000   0.0000  105.426   9.9668  ?   ?  0.000000 9.966828 
1 1 1   -7   19   13 o  166.687   10.665  321.362   40.538  321.362   40.538   0.0000   0.0000  166.687   10.665  ?   ?  0.000000 10.66465 
1 1 1   -7   19   14 o  105.859   6.4479  129.185   15.573  137.904   24.275  123.087   20.301  108.994   9.8207  103.076   8.6718 5.917542 13.10144 
1 1 1   -7   19   15 o   17.214   6.4534   2.5099   3.4413   3.7083   6.3982   2.0221   4.0821   22.525   8.7130   17.605   6.9164 4.919662 11.12444 
1 1 1   -7   19   16 o  144.244   9.0483  240.560   29.770   0.0000   0.0000  240.560   29.770  ?   ?   144.244   9.0483 0.000000 9.048315 
1 1 1   -7   19   17 o  242.766   8.0939  679.072   44.982  707.039   67.320  656.515   60.459  246.976   11.925  238.146   11.105 8.829941 16.29531 
1 1 1   -7   19   18 o  125.331   6.7522  181.121   19.328  186.170   29.856  177.478   25.360  126.568   10.381  123.774   8.9990 2.794510 13.73856 
1 1 1   -7   19   19 o  268.052   8.7513  828.962   53.704  705.849   79.612  931.765   72.749  246.000   14.177  283.625   11.211 -37.62531 18.07407 
1 1 1   -7   19   20 o  204.583   7.8562  482.755   36.777  364.643   54.921  578.769   49.518  176.572   13.675  223.687   9.6795 -47.11499 16.75381 
1 1 1   -7   19   21 o  278.191   8.3284  893.174   53.053   0.0000   0.0000  893.174   53.053  ?   ?   278.191   8.3284 0.000000 8.328382 
1 1 1   -7   19   22 o  197.187   7.0562  448.338   31.845   0.0000   0.0000  448.338   31.845  ?   ?   197.187   7.0562 0.000000 7.056203 
1 1 1   -7   19   23 o   64.981   6.1376   49.025   9.0346   0.0000   0.0000   49.025   9.0346  ?   ?    64.981   6.1376 0.000000 6.137642 
1 1 1   -7   19   24 o  101.733   9.3875  120.937   21.647   0.0000   0.0000  120.937   21.647  ?   ?   101.733   9.3875 0.000000 9.387540 
1 1 1   -7   19   25 o  211.832   10.912  525.012   52.812   0.0000   0.0000  525.012   52.812  ?   ?   211.832   10.912 0.000000 10.91209 
1 1 1   -7   19   26 o  168.444   10.209  332.674   39.236   0.0000   0.0000  332.674   39.236  ?   ?   168.444   10.209 0.000000 10.20867 
1 1 1   -7   20    1 o  435.051   15.536  2182.90  154.702   0.0000   0.0000  2182.90  154.702  ?   ?   435.051   15.536 0.000000 15.53650 
1 1 1   -7   20    2 o  527.305   18.223  3213.87  219.955   0.0000   0.0000  3213.87  219.955  ?   ?   527.305   18.223 0.000000 18.22328 
1 1 1   -7   20    3 o  154.350   6.5024  273.826   22.956  262.384   34.160  283.249   31.000  150.800   9.9367  156.825   8.6565 -6.024338 13.17845 
1 1 1   -7   20    4 o  529.898   12.821  3231.74  155.741  3563.69  222.857  2914.88  217.735  555.189   17.532  501.683   18.966 53.50610 25.82806 
1 1 1   -7   20    5 f  193.400   6.9388  429.834   30.714  464.275   45.386  400.734   41.718  200.751   9.8924  186.483   9.7929 14.26810 13.91977 
1 1 1   -7   20    6 o  337.418   9.2802  1309.23   71.715  1358.98  104.092  1264.29   98.945  343.200   13.255  331.041   13.064 12.15884 18.61076 
1 1 1   -7   20    7 o  194.651   7.0521  435.536   31.416  432.836   46.757  437.758   42.417  193.700   10.570  194.919   9.5215 -1.218658 14.22606 
1 1 1   -7   20    8 f  421.151   10.832  2042.45  104.494  2172.14  150.863  1922.85  144.873  433.365   15.209  407.628   15.532 25.73743 21.73821 
1 1 1   -7   20    9 o  276.132   8.2997  876.964   52.479  918.939   77.369  841.197   71.420  282.154   11.989  270.000   11.565 12.15405 16.65797 
1 1 1   -7   20   10 o  114.624   6.2470  151.274   16.353  172.403   25.276  136.062   21.446  122.110   9.0948  108.446   8.6996 13.66325 12.58564 
1 1 1   -7   20   11 o   62.862   10.448   46.705   14.529   46.705   14.529   0.0000   0.0000   62.862   10.448  ?   ?  0.000000 10.44848 
1 1 1   -7   20   12 o  163.887   10.434  310.632   38.999  310.632   38.999   0.0000   0.0000  163.887   10.434  ?   ?  0.000000 10.43443 
1 1 1   -7   20   13 o  149.339   6.8027  256.757   23.228  215.150   35.711  287.270   30.581  136.067   11.558  157.799   8.4850 -21.73198 14.33793 
1 1 1   -7   20   14 o  235.061   7.8518  636.169   42.251  649.385   63.585  625.720   56.539  236.844   11.748  232.688   10.627 4.156082 15.84128 
1 1 1   -7   20   15 o   93.049   8.2639  100.419   17.444   0.0000   0.0000  100.419   17.444  ?   ?    93.049   8.2639 0.000000 8.263857 
1 1 1   -7   20   16 o  480.773   12.420  2677.15  136.777  2622.89  198.507  2726.20  188.727  472.991   18.342  482.946   17.073 -9.955139 25.05857 
1 1 1   -7   20   17 o  292.708   8.7812  988.074   58.857  1062.30   87.829  927.567   79.296  302.524   12.692  282.774   12.262 19.75043 17.64781 
1 1 1   -7   20   18 o  143.335   6.8540  236.816   22.456  248.012   34.910  228.913   29.330  146.155   10.489  140.606   9.1488 5.548431 13.91827 
1 1 1   -7   20   19 o   85.435   6.7804   84.486   13.171   49.608   20.815  107.775   17.009   64.028   14.517   96.435   7.7594 -32.40659 16.46034 
1 1 1   -7   20   20 o  207.089   10.220  497.143   48.367   0.0000   0.0000  497.143   48.367  ?   ?   207.089   10.220 0.000000 10.21968 
1 1 1   -7   20   21 o  146.344   9.1822  248.364   30.650   0.0000   0.0000  248.364   30.650  ?   ?   146.344   9.1822 0.000000 9.182239 
1 1 1   -7   20   22 o  206.761   10.276  496.695   48.557   0.0000   0.0000  496.695   48.557  ?   ?   206.761   10.276 0.000000 10.27649 
1 1 1   -7   20   23 o   91.487   8.6993   97.679   18.026   0.0000   0.0000   97.679   18.026  ?   ?    91.487   8.6993 0.000000 8.699338 
1 1 1   -7   20   24 o  105.534   8.7904  129.971   21.074   0.0000   0.0000  129.971   21.074  ?   ?   105.534   8.7904 0.000000 8.790372 
1 1 1   -7   21    1 o  408.110   10.527  1915.71   98.405  1970.00  141.101  1864.29  137.307  413.140   14.923  401.886   14.930 11.25333 21.10876 
1 1 1   -7   21    2 o  121.610   8.2899  170.612   22.973   0.0000   0.0000  170.612   22.973  ?   ?   121.610   8.2899 0.000000 8.289944 
1 1 1   -7   21    3 o  275.202   11.301  872.694   71.148   0.0000   0.0000  872.694   71.148  ?   ?   275.202   11.301 0.000000 11.30149 
1 1 1   -7   21    4 o  238.690   7.6247  654.838   41.667  642.337   61.022  665.757   57.033  236.006   11.312  240.394   10.374 -4.387970 15.34818 
1 1 1   -7   21    5 o  343.260   9.2978  1355.28   73.098  1488.33  106.008  1234.67  100.930  359.162   12.896  326.979   13.494 32.18277 18.66524 
1 1 1   -7   21    6 o  108.485   6.1055  135.496   15.123  144.073   22.892  128.854   20.145  111.597   9.0250  105.569   8.3929 6.027626 12.32440 
1 1 1   -7   21    7 o  315.179   8.9242  1142.84   64.415  1168.95   93.927  1119.65   88.507  318.128   12.906  311.424   12.422 6.704376 17.91304 
1 1 1   -7   21    8 f  181.821   6.8820  380.162   28.633  393.276   42.861  369.592   38.480  184.587   10.168  179.017   9.4096 5.569870 13.85395 
1 1 1   -7   21    9 o  124.898   6.3151  179.552   18.023  186.452   27.516  174.368   23.851  126.951   9.5240  122.863   8.5210 4.088501 12.77946 
1 1 1   -7   21   10 o  374.806   10.073  1618.53   86.468  1668.82  126.116  1573.91  118.782  379.544   14.521  368.695   14.079 10.84927 20.22623 
1 1 1   -7   21   11 o  381.544   10.204  1678.16   89.170  1746.78  130.171  1617.49  122.398  388.110   14.657  373.550   14.320 14.56049 20.49088 
1 1 1   -7   21   12 o  164.561   10.495  313.432   39.385  313.432   39.385   0.0000   0.0000  164.561   10.495  ?   ?  0.000000 10.49488 
1 1 1   -7   21   15 o  283.987   8.5997  929.673   55.922  963.131   83.622  902.604   75.215  288.106   12.692  279.125   11.781 8.980438 17.31715 
1 1 1   -7   21   16 o  140.757   6.6967  228.304   21.547  233.178   33.916  225.005   27.901  141.713   10.515  139.469   8.7708 2.243851 13.69254 
1 1 1   -7   21   17 o   82.408   6.3600   78.529   11.922  113.649   19.353   57.050   15.135   98.941   8.6184   69.651   9.7454 29.29071 13.00960 
1 1 1   -7   21   18 f   45.793   7.7417   24.806   7.8377   12.555   12.202   33.410   10.226   35.003   12.287   53.155   8.6920 -18.15290 15.05095 
1 1 1   -7   21   19 f  160.846   7.3068  298.508   26.872  182.964   41.905  379.204   35.020  124.299   15.010  181.138   8.4569 -56.83899 17.22813 
1 1 1   -7   21   20 o  130.894   8.7859  198.668   26.211   0.0000   0.0000  198.668   26.211  ?   ?   130.894   8.7859 0.000000 8.785889 
1 1 1   -7   21   21 f  103.267   8.5269  123.985   20.006   0.0000   0.0000  123.985   20.006  ?   ?   103.267   8.5269 0.000000 8.526920 
1 1 1   -7   22    1 o  376.445   9.9706  1630.42   85.968  1618.33  123.398  1641.82  119.836  374.287   14.408  377.100   13.886 -2.813599 20.01048 
1 1 1   -7   22    2 o  178.447   6.6527  366.019   27.167  433.113   40.112  309.158   36.926  193.923   9.0478  163.679   9.8871 30.24348 13.40217 
1 1 1   -7   22    3 o  263.490   11.026  800.418   66.456   0.0000   0.0000  800.418   66.456  ?   ?   263.490   11.026 0.000000 11.02638 
1 1 1   -7   22    4 o  168.425   9.0104  327.004   34.663   0.0000   0.0000  327.004   34.663  ?   ?   168.425   9.0104 0.000000 9.010407 
1 1 1   -7   22    5 o   49.878   8.7706   29.435   9.6626   0.0000   0.0000   29.435   9.6626  ?   ?    49.878   8.7706 0.000000 8.770611 
1 1 1   -7   22    6 o  198.718   7.0217  454.064   31.937  503.446   47.451  413.166   43.183  208.940   9.9350  189.228   9.9900 19.71167 14.08913 
1 1 1   -7   22    7 o   43.649   6.6896   22.382   6.4808   23.805   9.6670   21.221   8.7343   44.627   9.7246   42.135   9.2925 2.492153 13.45058 
1 1 1   -7   22    8 o  595.016   14.445  4095.01  197.033  4135.95  281.991  4055.96  275.420  594.822   20.711  589.195   20.422 5.627502 29.08636 
1 1 1   -7   22    9 o  213.169   7.3111  522.774   35.675  545.236   53.165  504.376   48.116  217.257   10.708  209.033   10.071 8.223969 14.69938 
1 1 1   -7   22   10 o  374.193   10.065  1614.37   86.265  1657.03  125.798  1576.50  118.521  377.916   14.548  368.756   14.046 9.160187 20.22176 
1 1 1   -7   22   11 o  261.478   12.248  791.766   73.213  791.766   73.213   0.0000   0.0000  261.478   12.248  ?   ?  0.000000 12.24799 
1 1 1   -7   22   12 o  106.235   6.2703  130.109   15.203  144.053   23.838  120.550   19.738  111.424   9.4204  101.985   8.5200 9.438850 12.70175 
1 1 1   -7   22   14 o  257.868   12.399  771.666   73.080  771.666   73.080   0.0000   0.0000  257.868   12.399  ?   ?  0.000000 12.39862 
1 1 1   -7   22   15 o   68.544   6.4401   54.480   10.001   41.281   16.343   62.382   12.645   58.598   12.544   73.231   7.6448 -14.63213 14.69011 
1 1 1   -7   22   16 o   59.716   6.5109   41.484   8.7690   45.301   14.548   39.306   10.990   61.751   10.662   57.791   8.5533 3.960278 13.66888 
1 1 1   -7   22   17 o  117.689   6.8309  159.878   18.350   94.970   28.982  203.312   23.708   89.154   14.692  132.633   7.8322 -43.47845 16.64897 
1 1 1   -7   22   18 o  334.102   10.073  1291.87   77.062  995.760  114.868  1534.21  103.917  290.506   17.327  363.194   12.500 -72.68735 21.36501 
1 1 1   -7   22   19 o   30.144   11.596   7.0353   11.288   7.0353   11.288   0.0000   0.0000   30.144   11.596  ?   ?  0.000000 11.59625 
1 1 1   -7   22   21 o  197.551   9.7813  453.556   44.160   0.0000   0.0000  453.556   44.160  ?   ?   197.551   9.7813 0.000000 9.781341 
1 1 1   -7   23    1 o  370.412   9.7998  1579.27   83.142  1685.64  119.379  1479.08  115.860  381.950   13.656  357.643   14.159 24.30722 19.67164 
1 1 1   -7   23    2 o  436.678   11.063  2197.20  110.662  2362.46  158.576  2040.31  154.504  451.736   15.335  419.557   16.094 32.17908 22.22988 
1 1 1   -7   23    3 o  221.370   7.3274  563.500   37.134  581.477   54.359  547.772   50.847  224.493   10.592  217.927   10.206 6.565918 14.70949 
1 1 1   -7   23    4 o  135.649   8.5203  212.359   26.361   0.0000   0.0000  212.359   26.361  ?   ?   135.649   8.5203 0.000000 8.520286 
1 1 1   -7   23    5 o  243.243   10.588  682.681   58.897   0.0000   0.0000  682.681   58.897  ?   ?   243.243   10.588 0.000000 10.58762 
1 1 1   -7   23    6 o  166.055   8.9924  318.116   34.104   0.0000   0.0000  318.116   34.104  ?   ?   166.055   8.9924 0.000000 8.992450 
1 1 1   -7   23    7 o  605.742   14.510  4247.61  201.495  4545.38  288.221  3962.96  281.801  623.437   20.193  581.507   21.175 41.92963 29.25971 
1 1 1   -7   23    8 o  255.349   7.9140  750.464   46.271  798.951   68.252  709.225   62.944  262.914   11.351  247.727   11.112 15.18741 15.88437 
1 1 1   -7   23    9 o  763.011   18.010  6789.98  315.022  7074.13  449.127  6514.81  441.978  771.884   25.416  740.019   26.094 31.86536 36.42626 
1 1 1   -7   23   10 o   96.978   9.8708  109.505   21.639  109.505   21.639   0.0000   0.0000   96.978   9.8708  ?   ?  0.000000 9.870781 
1 1 1   -7   23   11 o  110.574   6.2549  140.925   15.790  163.359   24.759  125.543   20.501  118.729   9.1675  104.061   8.6726 14.66819 12.61971 
1 1 1   -7   23   12 o  147.200   8.7261  250.445   29.314   0.0000   0.0000  250.445   29.314  ?   ?   147.200   8.7261 0.000000 8.726104 
1 1 1   -7   23   13 o  429.781   16.538  2159.70  162.633  2159.70  162.633   0.0000   0.0000  429.781   16.538  ?   ?  0.000000 16.53764 
1 1 1   -7   23   14 o  177.974   10.956  367.515   44.484  367.515   44.484   0.0000   0.0000  177.974   10.956  ?   ?  0.000000 10.95619 
1 1 1   -7   23   15 o  145.129   6.6237  242.722   21.979  284.078   34.742  215.126   28.380  156.574   9.7272  136.268   9.1377 20.30698 13.34598 
1 1 1   -7   23   16 o  113.630   6.5708  149.006   17.043  152.942   26.910  146.370   22.023  114.560   10.359  112.342   8.6173 2.218361 13.47430 
1 1 1   -7   23   17 o  122.098   6.7787  172.096   18.899  135.540   30.008  196.129   24.331  107.326   12.426  130.169   8.1954 -22.84337 14.88497 
1 1 1   -7   23   18 o   56.741   7.4273   37.718   9.4294   59.885   16.795   27.515   11.395   71.148   10.622   47.814   10.667 23.33376 15.05382 
1 1 1   -7   23   19 o  193.906   11.945  439.112   52.842  439.112   52.842   0.0000   0.0000  193.906   11.945  ?   ?  0.000000 11.94543 
1 1 1   -7   23   21 o   79.675   12.007   75.797   21.250   75.797   21.250   0.0000   0.0000   79.675   12.007  ?   ?  0.000000 12.00670 
1 1 1   -7   24    1 o  187.761   6.8809  405.437   29.568  382.318   42.879  426.396   40.827  181.936   10.323  192.303   9.2885 -10.36642 13.88679 
1 1 1   -7   24    2 o  206.747   7.1765  491.623   33.962  453.801   49.424  525.456   46.746  198.168   10.922  213.473   9.5765 -15.30495 14.52560 
1 1 1   -7   24    3 o  187.750   6.8628  405.431   29.488  430.807   43.386  383.643   40.201  193.205   9.8279  182.317   9.6531 10.88800 13.77567 
1 1 1   -7   24    4 o  623.577   14.916  4503.06  213.232  4767.13  304.130  4247.74  299.046  638.203   20.815  601.849   21.710 36.35352 30.07672 
1 1 1   -7   24    5 o  226.420   7.4378  589.847   38.554  630.539   56.740  554.945   52.548  233.660   10.620  219.198   10.488 14.46260 14.92614 
1 1 1   -7   24    6 o  552.028   19.200  3563.94  242.600   0.0000   0.0000  3563.94  242.600  ?   ?   552.028   19.200 0.000000 19.19959 
1 1 1   -7   24    7 o  105.565   8.2261  128.977   19.750   0.0000   0.0000  128.977   19.750  ?   ?   105.565   8.2261 0.000000 8.226054 
1 1 1   -7   24    8 o  253.679   7.8879  740.991   45.816  803.001   67.583  688.258   62.323  263.492   11.214  243.913   11.176 19.57896 15.83194 
1 1 1   -7   24    9 f  102.285   9.6443  121.654   22.347  121.654   22.347   0.0000   0.0000  102.285   9.6443  ?   ?  0.000000 9.644335 
1 1 1   -7   24   10 f  145.083   6.5914  242.437   21.865  227.703   33.381  253.508   28.937  140.069   10.472  148.125   8.5582 -8.055710 13.52403 
1 1 1   -7   24   11 o  167.482   9.0979  324.245   34.800   0.0000   0.0000  324.245   34.800  ?   ?   167.482   9.0979 0.000000 9.097910 
1 1 1   -7   24   12 o  144.294   6.5809  239.872   21.711  267.146   33.720  220.559   28.375  151.853   9.7379  138.033   9.0166 13.82062 13.27126 
1 1 1   -7   24   13 o  111.981   6.3947  144.631   16.348  143.960   25.863  145.077   21.097  111.179   10.263  111.921   8.2812 -0.7416687 13.18756 
1 1 1   -7   24   14 o  251.133   12.249  733.036   70.308  733.036   70.308   0.0000   0.0000  251.133   12.249  ?   ?  0.000000 12.24931 
1 1 1   -7   24   15 o  160.090   10.877  297.996   39.681  297.996   39.681   0.0000   0.0000  160.090   10.877  ?   ?  0.000000 10.87705 
1 1 1   -7   24   16 o  210.778   7.7415  512.695   37.343  435.745   57.208  569.827   49.294  193.079   13.001  221.806   9.7180 -28.72707 16.23136 
1 1 1   -7   24   17 o  151.985   6.9958  266.581   24.309  299.172   39.507  246.722   30.838  160.300   10.814  145.820   9.2732 14.47980 14.24551 
1 1 1   -7   24   18 o  170.588   7.2565  336.074   28.313  313.716   45.120  350.595   36.362  163.702   12.109  173.860   9.1556 -10.15816 15.18052 
1 1 1   -7   24   19 o   53.275   13.470   34.531   16.457   34.531   16.457   0.0000   0.0000   53.275   13.470  ?   ?  0.000000 13.46980 
1 1 1   -7   24   20 o  148.676   8.9231  257.164   30.273   0.0000   0.0000  257.164   30.273  ?   ?   148.676   8.9231 0.000000 8.923071 
1 1 1   -7   24   21 o   52.050   13.326   33.185   15.967   33.185   15.967   0.0000   0.0000   52.050   13.326  ?   ?  0.000000 13.32581 
1 1 1   -7   25    1 o  119.229   9.1671  164.559   24.864  164.559   24.864   0.0000   0.0000  119.229   9.1671  ?   ?  0.000000 9.167097 
1 1 1   -7   25    2 o  424.581   15.795  2094.96  153.469  2094.96  153.469   0.0000   0.0000  424.581   15.795  ?   ?  0.000000 15.79491 
1 1 1   -7   25    3 o  482.133   12.079  2686.41  133.398  2764.86  190.856  2611.49  186.526  487.126   17.118  473.361   17.218 13.76514 24.27869 
1 1 1   -7   25    4 o  443.185   11.203  2268.20  113.729  2502.65  163.312  2047.45  158.471  464.032   15.373  419.211   16.522 44.82111 22.56828 
1 1 1   -7   25    5 o  249.193   7.7643  714.896   44.300  797.919   64.940  642.632   60.586  262.754   10.804  235.672   11.247 27.08174 15.59534 
1 1 1   -7   25    6 o  245.610   10.701  697.458   60.109   0.0000   0.0000  697.458   60.109  ?   ?   245.610   10.701 0.000000 10.70140 
1 1 1   -7   25    7 o  228.545   10.328  603.892   53.972   0.0000   0.0000  603.892   53.972  ?   ?   228.545   10.328 0.000000 10.32809 
1 1 1   -7   25    9 f   92.486   6.1200   98.719   12.903  116.264   19.879   85.948   16.960  100.078   8.7530   85.936   8.7300 14.14219 12.36235 
1 1 1   -7   25   10 o   73.752   8.1578   63.394   13.562   0.0000   0.0000   63.394   13.562  ?   ?    73.752   8.1578 0.000000 8.157765 
1 1 1   -7   25   11 o  247.702   7.9109  707.212   44.864  749.987   66.926  672.304   60.459  254.313   11.510  240.883   10.977 13.43033 15.90514 
1 1 1   -7   25   12 o  169.036   6.9107  329.252   26.723  335.699   41.040  324.506   35.210  170.088   10.578  167.467   9.2070 2.620438 14.02330 
1 1 1   -7   25   13 o  114.296   6.2921  150.669   16.423  224.557   26.068  102.042   21.147  139.352   8.1963   93.449   10.028 45.90237 12.95151 
1 1 1   -7   25   14 o  155.038   6.8492  277.174   24.283  287.643   37.285  269.462   32.001  157.340   10.395  152.493   9.1967 4.847382 13.87955 
1 1 1   -7   25   15 o  201.626   11.500  473.217   52.936  473.217   52.936   0.0000   0.0000  201.626   11.500  ?   ?  0.000000 11.50033 
1 1 1   -7   25   16 o   93.761   7.0005  101.816   14.938   65.218   25.510  120.915   18.429   73.206   15.673  102.084   7.9371 -28.87788 17.56853 
1 1 1   -7   25   17 o  238.125   10.694  659.669   58.230   0.0000   0.0000  659.669   58.230  ?   ?   238.125   10.694 0.000000 10.69431 
1 1 1   -7   25   18 o  123.413   6.6806  176.080   18.830  240.274   31.245  139.468   23.597  143.643   9.5426  109.277   9.5141 34.36621 13.47516 
1 1 1   -7   25   19 f   48.771   7.3838   28.089   7.9975   25.876   15.393   28.907   9.3598   46.423   13.596   49.257   8.6019 -2.833565 16.08845 
1 1 1   -7   25   21 o  195.120   12.388  451.719   55.126  451.719   55.126   0.0000   0.0000  195.120   12.388  ?   ?  0.000000 12.38814 
1 1 1   -7   26    1 o  347.694   9.4685  1393.81   75.401  1404.23  108.136  1383.96  105.191  347.922   13.584  345.481   13.307 2.440826 19.01541 
1 1 1   -7   26    2 o  126.285   9.2691  184.692   26.647  184.692   26.647   0.0000   0.0000  126.285   9.2691  ?   ?  0.000000 9.269132 
1 1 1   -7   26    3 o  290.407   12.385  977.366   82.266  977.366   82.266   0.0000   0.0000  290.407   12.385  ?   ?  0.000000 12.38544 
1 1 1   -7   26    4 o  246.782   7.8076  701.440   44.115  716.161   64.352  688.389   60.593  248.707   11.317  243.924   10.863 4.783524 15.68684 
1 1 1   -7   26    5 o  103.604   6.1712  123.772   14.591  117.297   22.013  128.845   19.486  100.398   9.6842  105.490   8.1203 -5.091454 12.63815 
1 1 1   -7   26    6 o   40.218   7.2225   19.168   6.4142   14.139   10.568   22.101   8.0709   35.465   11.431   43.068   8.4766 -7.603271 14.23125 
1 1 1   -7   26    7 o  193.115   10.606  432.069   46.775  432.069   46.775   0.0000   0.0000  193.115   10.606  ?   ?  0.000000 10.60642 
1 1 1   -7   26    8 o  263.473   11.174  804.237   67.340   0.0000   0.0000  804.237   67.340  ?   ?   263.473   11.174 0.000000 11.17438 
1 1 1   -7   26    9 o   29.265   8.9080   9.9077   6.5108   0.0000   0.0000   9.9077   6.5108  ?   ?    29.265   8.9080 0.000000 8.907974 
1 1 1   -7   26   10 o  296.754   8.6170  1015.97   58.559  1131.32   85.990  916.221   79.967  312.215   12.037  280.798   12.454 31.41684 17.31994 
1 1 1   -7   26   11 o  221.040   7.5008  563.215   37.953  621.804   56.920  516.315   50.927  231.591   10.751  211.032   10.560 20.55873 15.06979 
1 1 1   -7   26   12 o  179.382   6.9539  370.909   28.542  437.639   43.697  321.255   37.694  194.351   9.8397  166.423   9.9250 27.92781 13.97591 
1 1 1   -7   26   13 o  326.934   9.4102  1236.14   70.454  1226.88  103.994  1244.00   95.786  323.949   14.037  326.737   12.813 -2.787933 19.00519 
1 1 1   -7   26   14 o   41.577   8.2232   20.634   7.5600   26.413   11.271   15.907   10.193   46.826   10.730   36.884   11.129 9.942032 15.45916 
1 1 1   -7   26   15 o  266.902   12.851  832.588   78.400  832.588   78.400   0.0000   0.0000  266.902   12.851  ?   ?  0.000000 12.85122 
1 1 1   -7   26   16 o  111.401   11.872  146.178   29.853  146.178   29.853   0.0000   0.0000  111.401   11.872  ?   ?  0.000000 11.87235 
1 1 1   -7   26   17 o  199.598   9.8608  463.676   44.980   0.0000   0.0000  463.676   44.980  ?   ?   199.598   9.8608 0.000000 9.860845 
1 1 1   -7   26   18 o  133.664   11.701  210.603   35.494  210.603   35.494   0.0000   0.0000  133.664   11.701  ?   ?  0.000000 11.70150 
1 1 1   -7   26   19 o   65.502   7.1316   50.198   10.536   39.825   18.779   54.964   12.728   56.818   14.401   68.345   8.2935 -11.52640 16.61823 
1 1 1   -7   26   21 o   88.624   12.716   95.131   25.095   95.131   25.095   0.0000   0.0000   88.624   12.716  ?   ?  0.000000 12.71587 
1 1 1   -7   27    1 o   68.068   6.4126   53.720   9.8885   63.307   14.556   45.504   13.475   73.614   8.7996   62.071   9.7945 11.54274 13.16681 
1 1 1   -7   27    2 o  171.992   6.7729  340.634   26.652  331.397   38.878  348.824   36.608  169.166   10.071  173.711   9.2258 -4.545807 13.65787 
1 1 1   -7   27    3 o   67.141   10.080   53.164   15.037   53.164   15.037   0.0000   0.0000   67.141   10.080  ?   ?  0.000000 10.08043 
1 1 1   -7   27    4 o   57.154   10.681   38.942   13.480   38.942   13.480   0.0000   0.0000   57.154   10.681  ?   ?  0.000000 10.68100 
1 1 1   -7   27    5 o  122.549   6.4288  173.128   17.998  178.072   26.743  169.035   24.332  123.883   9.4890  120.777   8.8497 3.105186 12.97523 
1 1 1   -7   27    6 o   86.511   9.7425   87.457   18.986   87.457   18.986   0.0000   0.0000   86.511   9.7425  ?   ?  0.000000 9.742517 
1 1 1   -7   27    7 f  332.695   9.2848  1278.01   70.745  1338.79  102.835  1223.40   97.477  339.253   13.248  324.320   13.138 14.93314 18.65787 
1 1 1   -7   27    8 o  142.369   8.7831  234.600   28.526   0.0000   0.0000  234.600   28.526  ?   ?   142.369   8.7831 0.000000 8.783095 
1 1 1   -7   27    9 o   99.181   8.2627  114.156   18.616   0.0000   0.0000  114.156   18.616  ?   ?    99.181   8.2627 0.000000 8.262731 
1 1 1   -7   27   10 o   98.474   8.2889  112.585   18.538   0.0000   0.0000  112.585   18.538  ?   ?    98.474   8.2889 0.000000 8.288898 
1 1 1   -7   27   11 o  114.999   6.3055  152.589   16.560  200.281   25.641  118.465   21.689  131.475   8.5538  100.813   9.4968 30.66147 12.78112 
1 1 1   -7   27   12 o  225.663   7.7508  587.774   40.037  567.247   60.152  604.100   53.646  220.634   11.937  228.184   10.282 -7.549469 15.75476 
1 1 1   -7   27   13 o  120.581   6.5440  167.874   18.022  190.978   28.120  151.770   23.477  128.120   9.6450  114.245   9.0375 13.87439 13.21747 
1 1 1   -7   27   14 o  238.208   7.8944  655.713   43.050  750.042   65.743  584.903   56.961  253.718   11.332  224.061   11.124 29.65704 15.87946 
1 1 1   -7   27   15 o  178.320   7.1710  367.410   29.254  434.296   46.010  322.021   37.902  193.067   10.434  166.286   9.9889 26.78032 14.44488 
1 1 1   -7   27   16 o  214.845   12.223  541.948   59.953  541.948   59.953   0.0000   0.0000  214.845   12.223  ?   ?  0.000000 12.22310 
1 1 1   -7   27   17 o  112.623   6.7698  146.990   17.398  160.054   28.761  139.451   21.848  116.566   10.889  109.272   8.7960 7.294823 13.99786 
1 1 1   -7   27   18 o   37.132   9.2829   16.683   7.8800   38.505   16.337   10.067   8.9956   56.005   12.979   30.663   10.563 25.34177 16.73357 
1 1 1   -7   27   19 o  132.344   6.9659  203.423   21.060  204.695   34.689  202.680   26.503  131.240   11.651  131.581   8.8374 -0.3400726 14.62325 
1 1 1   -7   28    1 o  168.256   6.7230  326.101   25.880  328.015   37.463  324.355   35.793  168.296   9.7520  167.419   9.3633 0.8774261 13.51939 
1 1 1   -7   28    2 o   93.339   6.2705  100.604   13.339  122.711   19.675   81.798   18.147  102.855   8.4179   83.642   9.6403 19.21256 12.79824 
1 1 1   -7   28    3 o  170.680   6.8304  335.643   26.672  316.562   39.007  352.397   36.551  165.191   10.353  174.541   9.1670 -9.350449 13.82794 
1 1 1   -7   28    4 o  109.381   9.4524  139.097   23.469  139.097   23.469   0.0000   0.0000  109.381   9.4524  ?   ?  0.000000 9.452378 
1 1 1   -7   28    5 o  148.567   9.8398  256.030   33.324  256.030   33.324   0.0000   0.0000  148.567   9.8398  ?   ?  0.000000 9.839767 
1 1 1   -7   28    6 o  145.316   6.6975  243.440   22.251  225.829   33.016  258.097   30.119  139.372   10.409  149.326   8.8381 -9.954147 13.65482 
1 1 1   -7   28    7 o  103.598   8.3566  124.534   19.678   0.0000   0.0000  124.534   19.678  ?   ?   103.598   8.3566 0.000000 8.356579 
1 1 1   -7   28    8 o  142.998   6.5344  235.753   21.364  264.911   32.402  213.327   28.416  151.152   9.3976  135.614   9.1947 15.53806 13.14748 
1 1 1   -7   28    9 o  256.668   8.0101  760.340   47.074  836.925   69.465  695.303   64.014  268.393   11.315  244.551   11.450 23.84286 16.09793 
1 1 1   -7   28   10 o  195.651   9.7473  443.917   43.581   0.0000   0.0000  443.917   43.581  ?   ?   195.651   9.7473 0.000000 9.747319 
1 1 1   -7   28   11 o   87.723   8.5230   89.677   16.924   0.0000   0.0000   89.677   16.924  ?   ?    87.723   8.5230 0.000000 8.523005 
1 1 1   -7   28   12 o  124.934   6.6007  180.264   18.838  178.294   28.965  181.709   24.799  123.578   10.318  125.090   8.7021 -1.511726 13.49790 
1 1 1   -7   28   13 o   37.472   9.1622   16.903   7.8039   20.869   15.653   15.591   9.0024   42.804   13.922   36.204   10.336 6.600128 17.33950 
1 1 1   -7   28   14 o  138.435   6.9049  221.618   21.844  244.186   35.181  207.460   27.866  144.466   10.699  133.475   9.1626 10.99112 14.08602 
1 1 1   -7   28   15 o  140.735   7.0275  229.296   22.601  238.417   36.636  223.692   28.716  142.412   11.315  138.538   9.0921 3.874268 14.51520 
1 1 1   -7   28   16 o  170.479   11.513  342.266   44.729  342.266   44.729   0.0000   0.0000  170.479   11.513  ?   ?  0.000000 11.51268 
1 1 1   -7   28   17 o  111.620   6.9683  144.747   17.742  143.593   29.667  145.389   22.136  109.757   11.985  111.446   8.7341 -1.688744 14.83015 
1 1 1   -7   28   18 o   62.927   8.9980   47.100   12.611   0.0000   0.0000   47.100   12.611  ?   ?    62.927   8.9980 0.000000 8.998022 
1 1 1   -7   28   19 o   72.891   12.913   65.137   20.787   65.137   20.787   0.0000   0.0000   72.891   12.913  ?   ?  0.000000 12.91257 
1 1 1   -7   28   21 o  119.003   11.986  171.289   32.253  171.289   32.253   0.0000   0.0000  119.003   11.986  ?   ?  0.000000 11.98582 
1 1 1   -7   29    1 o   57.309   7.0652   38.366   9.0858   22.238   13.204   52.872   12.522   43.320   12.565   67.226   8.3015 -23.90649 15.05938 
1 1 1   -7   29    2 o  180.171   6.9335  374.113   28.584  362.099   41.582  384.875   39.358  176.667   10.312  182.329   9.4485 -5.661880 13.98619 
1 1 1   -7   29    3 o  243.427   11.411  688.125   63.502  688.125   63.502   0.0000   0.0000  243.427   11.411  ?   ?  0.000000 11.41109 
1 1 1   -7   29    4 o  245.376   7.8968  694.574   44.363  651.144   64.567  733.410   61.057  236.593   11.943  251.508   10.614 -14.91496 15.97758 
1 1 1   -7   29    5 o   88.103   9.8481   90.825   19.550   90.825   19.550   0.0000   0.0000   88.103   9.8481  ?   ?  0.000000 9.848117 
1 1 1   -7   29    7 o  406.263   10.705  1914.08   99.608  2001.55  143.721  1833.23  138.178  413.024   15.205  395.209   15.280 17.81531 21.55643 
1 1 1   -7   29    8 o  204.827   10.971  488.070   51.327  488.070   51.327   0.0000   0.0000  204.827   10.971  ?   ?  0.000000 10.97099 
1 1 1   -7   29    9 o   28.619   8.2578   9.6571   5.7169   13.633   10.206   7.8391   6.9012   34.759   11.236   27.137   9.2546 7.622076 14.55697 
1 1 1   -7   29   10 f   82.649   6.5081   79.146   12.231   74.717   18.678   82.471   16.184   79.591   10.492   84.065   8.5154 -4.474152 13.51282 
1 1 1   -7   29   11 o   58.716   9.4142   40.912   12.244   0.0000   0.0000   40.912   12.244  ?   ?    58.716   9.4142 0.000000 9.414207 
1 1 1   -7   29   12 o  245.804   10.954  704.933   61.568   0.0000   0.0000  704.933   61.568  ?   ?   245.804   10.954 0.000000 10.95367 
1 1 1   -7   29   13 o  110.032   6.9771  140.324   17.509  144.449   28.790  137.904   22.056  110.614   11.522  108.692   8.9304 1.921394 14.57788 
1 1 1   -7   29   14 o  347.143   14.937  1435.12  118.590  1435.12  118.590   0.0000   0.0000  347.143   14.937  ?   ?  0.000000 14.93680 
1 1 1   -7   29   15 o  168.154   11.553  333.746   44.265  333.746   44.265   0.0000   0.0000  168.154   11.553  ?   ?  0.000000 11.55327 
1 1 1   -7   29   16 f  157.918   9.3124  292.149   33.563   0.0000   0.0000  292.149   33.563  ?   ?   157.918   9.3124 0.000000 9.312364 
1 1 1   -7   29   17 o   96.537   12.314  112.270   26.631  112.270   26.631   0.0000   0.0000   96.537   12.314  ?   ?  0.000000 12.31355 
1 1 1   -7   29   18 o   94.638   8.5691  105.492   18.390   0.0000   0.0000  105.492   18.390  ?   ?    94.638   8.5691 0.000000 8.569068 
1 1 1   -7   29   19 o   83.852   6.8708   82.255   13.092   87.302   23.118   79.873   15.884   84.630   12.274   82.166   8.5582 2.463966 14.96292 
1 1 1   -7   29   21 o   40.702   12.782   20.156   13.284   20.156   13.284   0.0000   0.0000   40.702   12.782  ?   ?  0.000000 12.78199 
1 1 1   -7   30    1 o   55.961   7.0037   36.612   8.7886   41.740   12.439   31.502   12.419   59.386   9.4538   51.193   10.916 8.193176 14.44038 
1 1 1   -7   30    2 o  359.870   14.208  1514.74  116.981  1514.74  116.981   0.0000   0.0000  359.870   14.208  ?   ?  0.000000 14.20768 
1 1 1   -7   30    3 o  382.141   10.254  1691.97   89.747  1685.83  128.822  1697.76  125.103  379.232   14.847  380.847   14.355 -1.615326 20.65139 
1 1 1   -7   30    4 o  195.567   7.2188  441.241   32.308  395.732   47.149  481.526   44.360  184.337   11.210  203.834   9.5196 -19.49695 14.70693 
1 1 1   -7   30    5 o  320.746   12.771  1200.83   93.714   0.0000   0.0000  1200.83   93.714  ?   ?   320.746   12.771 0.000000 12.77072 
1 1 1   -7   30    6 o  313.219   13.250  1147.29   94.923  1147.29   94.923   0.0000   0.0000  313.219   13.250  ?   ?  0.000000 13.24973 
1 1 1   -7   30    7 o   56.299   11.235   38.092   13.992   38.092   13.992   0.0000   0.0000   56.299   11.235  ?   ?  0.000000 11.23481 
1 1 1   -7   30    8 o   57.743   7.1332   39.017   9.2419   43.600   13.909   35.394   12.366   60.471   10.409   54.369   10.299 6.102314 14.64292 
1 1 1   -7   30    9 o  145.288   10.207  246.275   33.780  246.275   33.780   0.0000   0.0000  145.288   10.207  ?   ?  0.000000 10.20719 
1 1 1   -7   30   10 o   41.871   8.4228   20.999   7.8044   15.970   10.882   26.325   11.199   37.087   11.557   46.657   10.699 -9.569500 15.74935 
1 1 1   -7   30   11 o  248.224   8.0693  713.803   45.857  755.695   67.971  678.807   62.125  253.942   11.707  240.839   11.284 13.10335 16.25984 
1 1 1   -7   30   12 o   57.704   10.350   39.958   13.189   0.0000   0.0000   39.958   13.189  ?   ?    57.704   10.350 0.000000 10.35019 
1 1 1   -7   30   13 o  132.180   7.0074  202.626   21.158  221.285   33.937  190.762   27.060  137.050   10.891  127.667   9.3100 9.382736 14.32815 
1 1 1   -7   30   14 o  113.336   6.9940  149.283   18.083  157.686   29.692  144.328   22.799  115.226   11.389  110.920   9.0446 4.305954 14.54388 
1 1 1   -7   30   15 o   35.908   9.6821   15.612   8.1506   19.596   16.095   14.238   9.4522   41.620   14.134   34.775   10.761 6.845490 17.76447 
1 1 1   -7   30   16 o   59.831   7.5753   42.267   10.158   50.811   17.536   37.953   12.461   64.363   12.333   56.026   10.073 8.336800 15.92387 
1 1 1   -7   30   17 o   98.186   12.521  117.048   27.542  117.048   27.542   0.0000   0.0000   98.186   12.521  ?   ?  0.000000 12.52050 
1 1 1   -7   30   18 o   68.547   7.0628   55.257   10.940   55.704   19.280   55.044   13.286   66.939   13.033   67.969   8.7277 -1.029167 15.68555 
1 1 1   -7   30   20 o   19.551   8.8366  -4.1649   8.4525  -4.1649   8.4525   0.0000   0.0000   19.551   8.8366  ?   ?  0.000000 8.836563 
1 1 1   -7   30   21 o   25.701   10.537   3.3136   9.9103   3.3136   9.9103   0.0000   0.0000   25.701   10.537  ?   ?  0.000000 10.53687 
1 1 1   -7   31    2 o  121.543   6.4433  170.562   17.889  189.767   25.789  152.751   24.835  127.827   8.8555  114.489   9.5494 13.33834 13.02342 
1 1 1   -7   31    3 o  301.520   8.8282  1051.92   60.956  1011.75   87.918  1089.11   84.588  294.064   13.075  305.562   12.100 -11.49780 17.81413 
1 1 1   -7   31    4 o  152.303   9.2513  269.396   32.148   0.0000   0.0000  269.396   32.148  ?   ?   152.303   9.2513 0.000000 9.251321 
1 1 1   -7   31    5 o   91.711   6.7263   97.429   14.043   91.030   20.578  103.008   19.213   87.974   10.405   93.932   9.0335 -5.957336 13.77906 
1 1 1   -7   31    6 o  333.696   9.4702  1291.62   72.372  1261.96  104.783  1318.67  100.078  327.563   13.986  335.409   13.040 -7.846375 19.12240 
1 1 1   -7   31    7 o   74.590   10.492   65.907   17.445   65.907   17.445   0.0000   0.0000   74.590   10.492  ?   ?  0.000000 10.49151 
1 1 1   -7   31    8 o  350.116   14.413  1448.50  115.437  1448.50  115.437   0.0000   0.0000  350.116   14.413  ?   ?  0.000000 14.41325 
1 1 1   -7   31    9 o   46.218   9.1715   25.646   9.3743   23.807   12.750   27.809   13.830   44.366   12.171   47.813   12.485 -3.447453 17.43602 
1 1 1   -7   31   10 o   50.952   8.5358   30.908   9.6180   23.331   15.061   36.125   12.498   44.308   13.561   54.796   10.328 -10.48838 17.04596 
1 1 1   -7   31   11 o  125.710   6.7876  183.205   19.488  181.161   29.784  184.735   25.770  124.013   10.577  125.701   9.0024 -1.688271 13.88982 
1 1 1   -7   31   12 o   43.982   11.294   23.610   11.446   0.0000   0.0000   23.610   11.446  ?   ?    43.982   11.294 0.000000 11.29398 
1 1 1   -7   31   13 o   59.112   10.039   42.034   13.118   0.0000   0.0000   42.034   13.118  ?   ?    59.112   10.039 0.000000 10.03923 
1 1 1   -7   31   14 o   68.312   7.5732   54.892   11.661   66.614   19.910   48.772   14.386   74.012   12.156   63.671   10.200 10.34135 15.86880 
1 1 1   -7   31   15 o   75.602   7.3272   67.085   12.540   80.237   21.872   60.645   15.305   81.248   12.113   71.235   9.6178 10.01261 15.46676 
1 1 1   -7   31   16 o   53.499   8.2544   34.217   9.7981   49.008   18.360   28.327   11.586   62.692   13.193   47.972   10.797 14.72055 17.04781 
1 1 1   -7   31   17 o   71.350   12.618   62.996   19.884   62.996   19.884   0.0000   0.0000   71.350   12.618  ?   ?  0.000000 12.61819 
1 1 1   -7   31   18 o   22.521   8.3395   4.7270   5.7126   12.269   12.617   2.7820   6.4070   34.294   12.443   21.438   8.5863 12.85635 15.11791 
1 1 1   -7   31   19 o   63.569   7.2467   47.878   10.372   41.656   20.002   50.166   12.131   56.675   15.117   64.750   8.3678 -8.075363 17.27857 
1 1 1   -7   32    1 o  180.082   9.6585  376.955   39.727   0.0000   0.0000  376.955   39.727  ?   ?   180.082   9.6585 0.000000 9.658458 
1 1 1   -7   32    2 o  248.477   11.066  719.851   62.878   0.0000   0.0000  719.851   62.878  ?   ?   248.477   11.066 0.000000 11.06635 
1 1 1   -7   32    3 o  106.984   9.0477  133.510   21.982   0.0000   0.0000  133.510   21.982  ?   ?   106.984   9.0477 0.000000 9.047657 
1 1 1   -7   32    4 o  272.850   8.3424  862.255   52.120  893.179   75.633  834.289   71.925  276.201   11.973  267.014   11.779 9.186523 16.79622 
1 1 1   -7   32    5 o  207.068   7.4601  496.011   35.355  439.645   51.703  545.512   48.452  193.625   11.703  216.464   9.7894 -22.83890 15.25739 
1 1 1   -7   32    6 o  181.316   7.2772  380.459   30.187  353.985   43.764  404.484   41.692  173.799   11.041  186.250   9.7991 -12.45070 14.76267 
1 1 1   -7   32    7 o  180.872   7.1736  378.721   29.686  400.519   43.630  359.932   40.507  185.048   10.326  175.465   10.113 9.582733 14.45335 
1 1 1   -7   32    8 o   66.095   11.094   52.459   16.214   52.459   16.214   0.0000   0.0000   66.095   11.094  ?   ?  0.000000 11.09355 
1 1 1   -7   32    9 o  180.715   10.975  384.351   45.252  384.351   45.252   0.0000   0.0000  180.715   10.975  ?   ?  0.000000 10.97479 
1 1 1   -7   32   10 o   80.529   7.1872   75.725   13.129   83.741   19.451   69.017   17.793   83.940   10.326   76.049   10.485 7.890884 14.71575 
1 1 1   -7   32   11 o  148.252   6.9696  255.331   23.621  247.170   35.943  261.534   31.338  144.459   10.935  149.314   9.1999 -4.854706 14.28997 
1 1 1   -7   32   12 o   75.947   7.2487   67.577   12.467   61.667   20.572   71.007   15.674   70.808   13.158   77.429   8.9976 -6.621292 15.93979 
1 1 1   -7   32   13 o   24.046   9.6147   3.5389   8.0197   0.0000   0.0000   3.5389   8.0197  ?   ?    24.046   9.6147 0.000000 9.614681 
1 1 1   -7   32   14 o   46.964   10.695   27.137   11.255   0.0000   0.0000   27.137   11.255  ?   ?    46.964   10.695 0.000000 10.69453 
1 1 1   -7   32   15 o   40.587   8.5753   20.031   7.7284   29.226   13.308   15.352   9.4933   48.428   12.039   35.685   10.734 12.74298 16.12916 
1 1 1   -7   32   16 o  103.287   6.8683  124.868   16.170  153.669   27.172  109.074   20.121  113.093   10.604   95.672   9.2911 17.42050 14.09884 
1 1 1   -7   32   17 o   50.982   7.8484   31.164   8.8789   40.736   16.156   27.021   10.628   56.837   12.718   46.770   10.200 10.06671 16.30293 
1 1 1   -7   32   18 o   52.485   14.777   35.643   18.529   35.643   18.529   0.0000   0.0000   52.485   14.777  ?   ?  0.000000 14.77671 
1 1 1   -7   32   19 o   54.255   13.859   38.105   17.298   38.105   17.298   0.0000   0.0000   54.255   13.859  ?   ?  0.000000 13.85923 
1 1 1   -7   32   20 o   43.756   13.609   24.290   15.096   24.290   15.096   0.0000   0.0000   43.756   13.609  ?   ?  0.000000 13.60859 
1 1 1   -7   33    1 o  210.509   7.3924  512.690   35.619  491.047   51.333  532.786   49.464  204.871   10.970  213.740   10.124 -8.868912 14.92741 
1 1 1   -7   33    2 f   58.597   10.128   41.065   13.113   0.0000   0.0000   41.065   13.113  ?   ?    58.597   10.128 0.000000 10.12836 
1 1 1   -7   33    3 o   89.442   9.2462   93.901   18.685   0.0000   0.0000   93.901   18.685  ?   ?    89.442   9.2462 0.000000 9.246184 
1 1 1   -7   33    4 o  132.858   6.6531  204.342   20.199  209.982   29.807  199.553   27.467  133.928   9.7758  130.693   9.2270 3.235016 13.44265 
1 1 1   -7   33    5 o  123.777   7.0208  177.724   19.840  148.051   28.187  206.860   27.931  111.892   11.137  133.020   9.2163 -21.12876 14.45559 
1 1 1   -7   33    6 o  151.782   6.9168  267.043   24.004  280.378   35.038  255.248   32.952  154.631   9.9367  147.558   9.7968 7.073318 13.95401 
1 1 1   -7   33    7 o   71.167   7.4704   59.346   12.006   44.232   16.903   74.735   17.056   60.073   12.673   79.459   9.5550 -19.38622 15.87183 
1 1 1   -7   33    8 o   58.553   8.5099   40.728   11.089   26.233   17.011   51.439   14.622   46.649   14.436   65.544   10.052 -18.89448 17.59074 
1 1 1   -7   33    9 o   98.920   11.192  116.913   24.935  116.913   24.935   0.0000   0.0000   98.920   11.192  ?   ?  0.000000 11.19225 
1 1 1   -7   33   10 o  129.149   10.762  198.212   31.572  198.212   31.572   0.0000   0.0000  129.149   10.762  ?   ?  0.000000 10.76164 
1 1 1   -7   33   11 o  100.962   6.9014  118.944   15.877  104.585   24.343  129.576   20.946   93.106   11.660  104.835   8.7965 -11.72942 14.60594 
1 1 1   -7   33   12 o   33.545   9.6142   13.594   7.7740   13.346   14.399   13.696   9.2358   36.226   13.270   34.035   10.654 2.191254 17.01741 
1 1 1   -7   33   13 o   79.372   7.1364   73.990   12.847   92.854   21.247   63.119   16.129   87.747   10.789   72.411   9.9815 15.33659 14.69836 
1 1 1   -7   33   14 o   93.927   8.8606  104.805   18.853   0.0000   0.0000  104.805   18.853  ?   ?    93.927   8.8606 0.000000 8.860641 
1 1 1   -7   33   15 o  133.657   6.9773  209.150   21.305  206.307   33.935  210.999   27.371  130.461   11.463  133.326   9.0080 -2.864914 14.57899 
1 1 1   -7   33   16 o   35.416   9.4833   15.441   7.8525   26.410   15.434   11.610   9.1213   45.735   13.671   31.781   10.640 13.95448 17.32330 
1 1 1   -7   33   17 o   73.832   6.9740   64.401   11.664   88.627   20.003   51.919   14.358   85.287   10.449   65.211   9.9164 20.07531 14.40521 
1 1 1   -7   33   18 o   49.716   14.874   32.221   18.265   32.221   18.265   0.0000   0.0000   49.716   14.874  ?   ?  0.000000 14.87423 
1 1 1   -7   33   19 o   74.810   13.036   71.392   21.545   71.392   21.545   0.0000   0.0000   74.810   13.036  ?   ?  0.000000 13.03618 
1 1 1   -7   33   20 o   31.551   12.433   8.3763   13.226   8.3763   13.226   0.0000   0.0000   31.551   12.433  ?   ?  0.000000 12.43313 
1 1 1   -7   34    1 o   67.327   9.7843   53.926   14.660   0.0000   0.0000   53.926   14.660  ?   ?    67.327   9.7843 0.000000 9.784284 
1 1 1   -7   34    2 o  156.896   6.8328  285.260   24.517  265.631   35.568  303.030   33.841  150.317   10.385  161.015   9.2066 -10.69775 13.87872 
1 1 1   -7   34    3 o   82.270   9.3915   79.949   17.395   0.0000   0.0000   79.949   17.395  ?   ?    82.270   9.3915 0.000000 9.391465 
1 1 1   -7   34    4 o  113.359   9.6870  151.310   24.932   0.0000   0.0000  151.310   24.932  ?   ?   113.359   9.6870 0.000000 9.686983 
1 1 1   -7   34    5 o  134.422   6.8730  209.904   21.109  209.423   30.623  210.338   29.138  133.251   10.100  133.736   9.5673 -0.4844055 13.91199 
1 1 1   -7   34    6 o  109.333   7.0212  139.233   17.505  128.380   24.929  149.788   24.585  103.901   10.615  112.656   9.6115 -8.754997 14.32012 
1 1 1   -7   34    7 o  101.157   7.2459  119.485   16.692  112.488   24.577  125.475   22.741   96.878   11.277  102.926   9.7546 -6.047775 14.91035 
1 1 1   -7   34    8 o  110.224   7.1356  141.785   17.933  171.497   26.721  117.434   24.191  120.374   9.7670   99.093   10.825 21.28090 14.57981 
1 1 1   -7   34    9 o   96.505   7.3065  109.036   16.044  109.731   23.317  108.411   22.111   95.645   10.824   95.263   10.288 0.3812485 14.93353 
1 1 1   -7   34   10 o   16.849   8.1151 -13.7754   9.2881 -13.7754   9.2881   0.0000   0.0000   16.849   8.1151  ?   ?  0.000000 8.115082 
1 1 1   -7   34   11 o   45.465   9.6768   25.312   9.7759   27.975   13.826   22.650   13.824   47.301   12.547   42.916   12.963 4.384323 18.04037 
1 1 1   -7   34   12 o   79.907   7.1887   75.138   13.028   77.836   21.080   73.470   16.572   79.626   11.914   78.291   9.4225 1.334900 15.18957 
1 1 1   -7   34   13 o   95.091   7.0476  106.199   15.254  122.635   25.345   96.863   19.101  100.478   11.193   89.948   9.4018 10.52921 14.61777 
1 1 1   -7   34   14 o   33.543   9.4695   13.765   7.5987  -3.3442   15.435   19.237   8.7298   27.676   12.264   39.431   9.7204 -11.75504 15.64882 
1 1 1   -7   34   15 o   33.868   10.250   13.956   8.6367   0.0000   0.0000   13.956   8.6367  ?   ?    33.868   10.250 0.000000 10.24954 
1 1 1   -7   34   16 f   65.783   7.2136   51.431   10.700   73.314   18.324   40.108   13.181   77.253   10.628   56.855   10.500 20.39854 14.93977 
1 1 1   -7   34   17 o   37.967   8.5010   17.779   7.2144   3.9002   14.417   22.416   8.3329   29.933   12.528   42.642   8.8158 -12.70856 15.31897 
1 1 1   -7   34   18 o   33.346   13.148   9.6157   14.798   9.6157   14.798   0.0000   0.0000   33.346   13.148  ?   ?  0.000000 13.14788 
1 1 1   -7   34   19 o   36.681   12.925   15.701   13.511   15.701   13.511   0.0000   0.0000   36.681   12.925  ?   ?  0.000000 12.92535 
1 1 1   -7   35    1 o  123.197   6.6178  176.304   18.622  167.353   26.853  184.596   25.845  119.035   9.9311  125.358   9.0545 -6.323784 13.43917 
1 1 1   -7   35    2 f  110.497   6.5971  141.975   16.635  130.692   24.169  152.132   22.931  104.964   10.172  113.758   8.8631 -8.794281 13.49124 
1 1 1   -7   35    3 o  113.841   6.8729  150.926   17.853  139.456   25.234  162.422   25.262  108.354   10.282  117.301   9.4749 -8.946487 13.98172 
1 1 1   -7   35    4 o   88.239   10.417   93.056   20.666   0.0000   0.0000   93.056   20.666  ?   ?    88.239   10.417 0.000000 10.41703 
1 1 1   -7   35    5 o   82.125   11.127   81.332   20.409   0.0000   0.0000   81.332   20.409  ?   ?    82.125   11.127 0.000000 11.12652 
1 1 1   -7   35    6 o   53.350   10.250   34.694   12.080   22.202   16.471   49.234   17.770   43.295   14.292   63.003   12.742 -19.70784 19.14749 
1 1 1   -7   35    7 o  132.765   7.0615  205.825   21.415  222.043   31.548  191.965   29.163  136.602   10.147  126.986   10.101 9.615883 14.31736 
1 1 1   -7   35    8 o   70.211   8.3513   58.592   13.179   69.768   19.142   48.522   18.171   75.638   11.393   62.226   13.150 13.41229 17.39904 
1 1 1   -7   35    9 o   50.961   9.7203   31.706   10.941   48.814   15.668   15.421   15.287   63.008   11.260   37.926   13.705 25.08121 17.73785 
1 1 1   -7   35   10 o   99.522   7.2005  116.342   16.317  144.269   24.434   93.865   21.921  109.801   9.8104   87.840   11.136 21.96037 14.84079 
1 1 1   -7   35   11 o   48.446   12.779   29.697   14.394   29.697   14.394   0.0000   0.0000   48.446   12.779  ?   ?  0.000000 12.77899 
1 1 1   -7   35   12 o   67.231   7.9046   53.878   11.950   49.477   17.827   57.470   16.104   62.523   12.867   68.474   10.602 -5.951576 16.67208 
1 1 1   -7   35   13 f   73.317   7.3585   63.750   12.201   64.424   21.258   63.420   14.899   71.062   13.544   72.469   9.1735 -1.406746 16.35805 
1 1 1   -7   35   14 o   80.919   7.2702   77.592   13.343   69.302   23.145   81.720   16.329   73.159   14.313   82.461   8.7727 -9.301361 16.78746 
1 1 1   -7   35   15 o   22.220   8.8481   3.3458   6.7640   0.0000   0.0000   3.3458   6.7640  ?   ?    22.220   8.8481 0.000000 8.848097 
1 1 1   -7   35   16 o   15.598   6.8687  -1.1551   4.7699  -1.3235   9.5197  -1.0987   5.5117   22.271   9.7587   16.901   7.4149 5.370438 12.25609 
1 1 1   -7   35   17 o   37.363   13.971   15.142   16.106   15.142   16.106   0.0000   0.0000   37.363   13.971  ?   ?  0.000000 13.97055 
1 1 1   -7   35   18 o   38.227   13.209   17.684   14.072   17.684   14.072   0.0000   0.0000   38.227   13.209  ?   ?  0.000000 13.20916 
1 1 1   -7   36    1 o  154.970   10.011  284.728   35.375  284.728   35.375   0.0000   0.0000  154.970   10.011  ?   ?  0.000000 10.01103 
1 1 1   -7   36    2 o  111.172   7.0796  144.434   17.949  125.560   24.377  166.784   26.526  102.419   10.532  118.469   9.8563 -16.04983 14.42500 
1 1 1   -7   36    3 o   70.183   7.6346   58.164   12.086   58.700   15.522   57.337   19.260   69.806   9.9834   67.969   12.831 1.837570 16.25755 
1 1 1   -7   36    4 o   96.521   7.4410  109.398   16.338  111.365   23.503  107.558   22.727   96.131   10.855   94.531   10.674 1.599663 15.22333 
1 1 1   -7   36    5 o   83.563   11.552   85.151   21.538   0.0000   0.0000   85.151   21.538  ?   ?    83.563   11.552 0.000000 11.55193 
1 1 1   -7   36    6 o   42.533   14.131   21.659   16.094   0.0000   0.0000   21.659   16.094  ?   ?    42.533   14.131 0.000000 14.13103 
1 1 1   -7   36    7 f  110.350   7.1603  142.913   18.016  173.793   27.020  118.198   24.173  120.521   9.8660   98.805   10.850 21.71619 14.66520 
1 1 1   -7   36    8 o   57.391   9.3915   40.002   11.929   45.655   17.050   34.580   16.696   60.167   12.757   52.013   13.783 8.154510 18.78116 
1 1 1   -7   36    9 o   33.151   10.390   13.161   8.7813   27.425   11.764  -4.7915   13.197   46.813   11.126   24.859   11.155 21.95409 15.75534 
1 1 1   -7   36   10 o   47.402   9.7497   27.750   10.241   30.968   14.401   24.457   14.566   49.292   12.674   44.037   13.307 5.254322 18.37684 
1 1 1   -7   36   11 o   55.970   12.723   40.038   15.953   40.038   15.953   0.0000   0.0000   55.970   12.723  ?   ?  0.000000 12.72281 
1 1 1   -7   36   12 o   23.819   10.162   0.7294   9.7885   0.7294   9.7885   0.0000   0.0000   23.819   10.162  ?   ?  0.000000 10.16210 
1 1 1   -7   36   13 o   83.868   7.3892   83.599   14.061   84.804   22.629   82.841   17.947   81.943   12.437   82.460   9.6778 -0.5172195 15.75854 
1 1 1   -7   36   14 o   33.579   9.5346   13.977   7.6809  -0.3656   15.720   18.475   8.8033   28.867   12.597   38.371   9.9316 -9.504459 16.04110 
1 1 1   -7   36   15 o   40.772   9.1716   20.714   8.3642   13.088   16.952   23.168   9.6163   36.487   14.164   42.931   9.9634 -6.443962 17.31703 
1 1 1   -7   36   17 o   45.706   14.948   27.556   18.034   27.556   18.034   0.0000   0.0000   45.706   14.948  ?   ?  0.000000 14.94844 
1 1 1   -7   37    1 o   66.016   10.266   53.004   15.032   53.004   15.032   0.0000   0.0000   66.016   10.266  ?   ?  0.000000 10.26621 
1 1 1   -7   37    2 o   73.905   10.150   66.142   16.742   66.142   16.742   0.0000   0.0000   73.905   10.150  ?   ?  0.000000 10.14962 
1 1 1   -7   37    3 o   79.195   8.3940   74.651   15.008   92.492   22.502   60.357   20.142   86.904   11.583   69.271   13.165 17.63319 17.53503 
1 1 1   -7   37    4 o   48.066   10.390   28.621   11.115   26.589   15.409   30.825   16.048   45.920   13.643   49.183   13.718 -3.262844 19.34714 
1 1 1   -7   37    5 o   31.320   10.985   10.748   9.7504   7.6954   13.561   14.015   14.029   31.673   12.556   36.135   13.119 -4.461668 18.15936 
1 1 1   -7   37    6 o   87.475   7.5616   90.536   15.015  117.195   21.421   64.789   21.051   98.725   9.5855   71.510   13.332 27.21518 16.42017 
1 1 1   -7   37    7 o   34.562   12.712   12.520   13.236   0.0000   0.0000   12.520   13.236  ?   ?    34.562   12.712 0.000000 12.71228 
1 1 1   -7   37    8 o   89.265   7.5587   94.496   15.323  100.615   22.257   88.983   21.126   90.536   10.946   84.996   11.108 5.540504 15.59460 
1 1 1   -7   37    9 o   57.120   8.9846   39.757   11.377   43.411   17.133   36.874   15.215   58.014   13.183   53.615   12.595 4.398468 18.23243 
1 1 1   -7   37   10 o  119.145   7.1096  167.693   19.330  156.580   29.687  175.872   25.470  112.329   11.700  120.793   9.2685 -8.463898 14.92618 
1 1 1   -7   37   11 o   58.391   7.9513   41.134   10.367   50.909   15.491   33.204   13.953   63.763   10.995   50.815   12.143 12.94871 16.38114 
1 1 1   -7   37   12 o   66.366   12.260   56.265   17.966   56.265   17.966   0.0000   0.0000   66.366   12.260  ?   ?  0.000000 12.26031 
1 1 1   -7   37   13 o   69.212   7.9806   57.688   12.431   65.647   20.754   53.235   15.524   71.171   13.206   65.212   10.759 5.959106 17.03392 
1 1 1   -7   37   14 o   68.971   7.6160   57.101   11.841   72.444   21.026   49.973   14.330   75.097   12.663   63.354   10.214 11.74315 16.26922 
1 1 1   -7   37   15 o   90.771   13.608  107.398   27.445  107.398   27.445   0.0000   0.0000   90.771   13.608  ?   ?  0.000000 13.60818 
1 1 1   -7   38    1 o  107.100   7.1126  135.055   17.364  115.258   23.494  158.888   25.778   97.272   10.713  114.837   9.8881 -17.56541 14.57876 
1 1 1   -7   38    2 o   62.763   14.650   51.323   20.693   51.323   20.693   0.0000   0.0000   62.763   14.650  ?   ?  0.000000 14.64977 
1 1 1   -7   38    3 o   63.119   14.541   51.930   20.607   51.930   20.607   0.0000   0.0000   63.119   14.541  ?   ?  0.000000 14.54119 
1 1 1   -7   38    4 o   58.230   9.1246   41.303   11.780   57.923   16.601   24.443   16.720   68.381   10.960   44.119   14.391 24.26225 18.08942 
1 1 1   -7   38    5 f   77.276   7.8043   71.236   13.636   95.830   19.537   47.876   19.041   88.831   9.7543   60.606   13.988 28.22514 17.05360 
1 1 1   -7   38    6 o   46.765   9.9261   27.266   10.312   44.534   14.429   9.2389   14.743   59.671   10.951   33.140   13.106 26.53075 17.07897 
1 1 1   -7   38    7 o   39.719   10.522   19.872   9.7326   26.826   13.769   12.927   13.759   45.615   12.700   34.868   12.937 10.74669 18.12904 
1 1 1   -7   38    8 o   29.115   11.772   5.8558   12.167   0.0000   0.0000   5.8558   12.167  ?   ?    29.115   11.772 0.000000 11.77223 
1 1 1   -7   38    9 o   60.353   8.5406   44.312   11.487   44.558   17.906   44.140   14.973   58.170   13.662   58.942   11.494 -0.7721825 17.85433 
1 1 1   -7   38   10 o   58.187   8.5701   41.310   11.090   47.602   17.420   37.023   14.380   60.440   12.962   53.581   12.005 6.858173 17.66723 
1 1 1   -7   38   11 o   46.245   9.4432   26.706   9.6722   14.255   14.871   35.834   12.734   36.053   13.435   53.174   10.815 -17.12044 17.24721 
1 1 1   -7   38   12 o   31.978   9.8442   12.575   7.9227   18.059   12.139   8.5057   10.457   37.943   12.254   29.526   11.209 8.416550 16.60716 
1 1 1   -7   38   13 o   73.507   13.892   71.550   22.552   71.550   22.552   0.0000   0.0000   73.507   13.892  ?   ?  0.000000 13.89173 
1 1 1   -7   38   14 o   24.499   11.023  -4.0056   12.983  -4.0056   12.983   0.0000   0.0000   24.499   11.023  ?   ?  0.000000 11.02311 
1 1 1   -7   38   15 o   66.049   15.525   61.053   23.108   61.053   23.108   0.0000   0.0000   66.049   15.525  ?   ?  0.000000 15.52520 
1 1 1   -7   39    1 o   48.079   11.109   29.304   11.998   32.991   16.848   25.511   17.090   50.116   14.084   44.663   14.548 5.453159 20.24883 
1 1 1   -7   39    2 o   38.520   11.746   18.614   11.314   17.376   15.746   19.936   16.268   38.705   13.920   40.597   14.192 -1.892418 19.87913 
1 1 1   -7   39    3 o   26.783   10.995   3.9954   10.809  -9.1604   16.361   14.186   14.399   26.031   11.966   35.967   13.254 -9.935762 17.85681 
1 1 1   -7   39    4 f   87.306   11.444   95.342   22.354   95.342   22.354   0.0000   0.0000   87.306   11.444  ?   ?  0.000000 11.44440 
1 1 1   -7   39    5 o   49.760   10.167   31.105   11.206   33.004   15.919   29.239   15.777   50.011   13.551   47.129   13.754 2.882187 19.30765 
1 1 1   -7   39    6 o   35.328   12.432   14.621   12.497   0.0000   0.0000   14.621   12.497  ?   ?    35.328   12.432 0.000000 12.43218 
1 1 1   -7   39    7 o   43.709   10.363   24.259   10.225   11.378   15.010   35.414   13.968   34.263   13.320   52.341   11.910 -18.07744 17.86829 
1 1 1   -7   39    8 o   39.883   12.609   20.308   12.906   0.0000   0.0000   20.308   12.906  ?   ?    39.883   12.609 0.000000 12.60900 
1 1 1   -7   39    9 o  111.124   9.4279  150.803   23.791   0.0000   0.0000  150.803   23.791  ?   ?   111.124   9.4279 0.000000 9.427898 
1 1 1   -7   39   10 o   35.115   10.048   15.536   8.4973   32.497   12.833   2.2946   11.339   50.192   11.413   26.071   11.023 24.12070 15.86637 
1 1 1   -7   39   11 o   31.166   10.039   11.837   8.1514   16.647   12.280   8.0484   10.899   36.629   12.347   29.366   11.368 7.262285 16.78337 
1 1 1   -7   39   12 o   16.220   7.7504 -10.1001   8.1034 -10.1001   8.1034   0.0000   0.0000   16.220   7.7504  ?   ?  0.000000 7.750380 
1 1 1   -7   39   13 o   38.406   13.788   18.329   15.443   18.329   15.443   0.0000   0.0000   38.406   13.788  ?   ?  0.000000 13.78838 
1 1 1   -7   40    1 o  115.439   7.4726  158.983   19.669  167.717   28.497  151.037   27.182  116.146   10.828  110.115   10.911 6.031006 15.37172 
1 1 1   -7   40    2 o   50.329   11.094   32.455   12.455   31.661   17.500   33.270   17.730   48.499   14.571   49.632   14.606 -1.133060 20.63118 
1 1 1   -7   40    3 o  133.278   7.3347  211.633   22.323  243.102   33.025  185.157   30.292  140.310   10.340  121.831   10.963 18.47862 15.06994 
1 1 1   -7   40    4 o   57.660   9.1115   41.092   11.644   42.840   17.292   39.642   15.750   56.686   13.501   54.861   12.764 1.824806 18.57952 
1 1 1   -7   40    5 o   51.643   13.669   35.782   16.433   35.782   16.433   0.0000   0.0000   51.643   13.669  ?   ?  0.000000 13.66896 
1 1 1   -7   40    6 o   74.380   7.5439   66.539   12.686   78.646   18.844   56.505   17.155   79.197   10.649   66.364   11.704 12.83305 15.82325 
1 1 1   -7   40    7 o   59.851   8.4556   43.857   11.279   57.577   17.316   33.747   14.864   66.963   11.706   50.452   12.826 16.51100 17.36476 
1 1 1   -7   40    8 o  133.412   7.1758  212.305   21.866  221.324   33.071  205.301   29.145  132.861   10.955  128.913   9.9388 3.948059 14.79182 
1 1 1   -7   40    9 o   21.331   9.4133  -1.5308   9.0043   0.0000   0.0000  -1.5308   9.0043  ?   ?    21.331   9.4133 0.000000 9.413333 
1 1 1   -7   40   10 o   26.680   10.825   5.0547   10.330   0.0000   0.0000   5.0547   10.330  ?   ?    26.680   10.825 0.000000 10.82549 
1 1 1   -7   40   11 o   31.417   11.781   10.735   11.470   10.735   11.470   0.0000   0.0000   31.417   11.781  ?   ?  0.000000 11.78090 
1 1 1   -7   40   12 o   50.113   13.329   34.423   15.577   34.423   15.577   0.0000   0.0000   50.113   13.329  ?   ?  0.000000 13.32894 
1 1 1   -7   41    1 o   62.119   13.774   52.022   19.101   52.022   19.101   0.0000   0.0000   62.119   13.774  ?   ?  0.000000 13.77423 
1 1 1   -7   41    2 o  107.618   7.2649  138.606   17.818  178.523   27.609  110.112   23.326  119.884   10.141   93.261   11.130 26.62361 15.05690 
1 1 1   -7   41    3 o   60.175   9.2135   44.976   12.306   23.197   19.025   60.641   16.136   42.485   15.298   69.321   10.481 -26.83554 18.54383 
1 1 1   -7   41    4 f   52.259   9.4175   34.249   10.867   40.848   16.265   28.928   14.606   55.253   13.051   46.438   13.135 8.814926 18.51622 
1 1 1   -7   41    5 f   64.371   8.3552   50.784   12.039   66.953   18.303   38.454   15.983   72.183   11.442   53.457   13.138 18.72654 17.42143 
1 1 1   -7   41    6 o   58.067   13.605   45.796   17.791   45.796   17.791   0.0000   0.0000   58.067   13.605  ?   ?  0.000000 13.60472 
1 1 1   -7   41    7 f   85.406   7.5746   88.247   14.677   98.774   22.059   79.886   19.659   87.790   11.217   78.880   11.185 8.910866 15.84056 
1 1 1   -7   41    8 o   41.541   10.120   22.320   9.5467   13.381   14.845   28.624   12.467   34.726   13.313   46.407   11.718 -11.68158 17.73580 
1 1 1   -7   41    9 o   64.841   8.4081   51.933   12.204   34.290   18.590   65.297   16.179   49.028   15.077   71.730   10.120 -22.70213 18.15826 
1 1 1   -7   42    1 o   37.916   13.252   18.311   14.183   0.0000   0.0000   18.311   14.183  ?   ?    37.916   13.252 0.000000 13.25173 
1 1 1   -7   42    2 o   48.431   10.643   30.449   11.494   5.3973   17.867   48.135   15.012   32.167   13.727   60.904   11.164 -28.73677 17.69316 
1 1 1   -7   42    3 o   25.472   10.202   5.0518   9.0459   3.9464   13.616   5.9251   12.103   28.517   12.069   28.496   11.659 0.2175140E-01 16.78060 
1 1 1   -7   42    4 o   47.533   9.5922   28.877   10.092   30.697   16.076   27.693   12.964   46.905   13.936   45.310   12.208 1.594585 18.52656 
1 1 1   -7   42    5 o   38.951   13.608   19.945   14.955   19.945   14.955   0.0000   0.0000   38.951   13.608  ?   ?  0.000000 13.60801 
1 1 1   -7   42    6 o   31.527   10.481   12.385   8.8538   26.879   13.486   1.4059   11.738   44.351   12.647   25.512   11.010 18.83874 16.76815 
1 1 1   -7   42    7 o   30.506   12.245   8.4718   13.061   8.4718   13.061   0.0000   0.0000   30.506   12.245  ?   ?  0.000000 12.24527 
1 1 1   -7   42    8 o   29.175   10.527   9.8185   9.0149   20.978   14.441   2.6921   11.540   39.486   13.388   25.989   11.059 13.49681 17.36530 
1 1 1   -7   42    9 o   25.119   10.887   0.9966   11.579   0.9966   11.579   0.0000   0.0000   25.119   10.887  ?   ?  0.000000 10.88744 
1 1 1   -7   42   10 o   30.238   12.071   8.4498   12.619   8.4498   12.619   0.0000   0.0000   30.238   12.071  ?   ?  0.000000 12.07067 
1 1 1   -7   43    1 o   35.492   11.163   16.530   10.128  -4.0313   18.331   25.565   12.151   28.370   12.898   43.386   11.874 -15.01617 17.53149 
1 1 1   -7   43    2 o   29.194   11.918   6.9836   12.611   0.0000   0.0000   6.9836   12.611  ?   ?    29.194   11.918 0.000000 11.91786 
1 1 1   -7   43    3 o   29.983   10.715   10.689   9.3146   21.080   13.608   1.5295   12.777   39.353   12.991   26.324   11.423 13.02898 17.29922 
1 1 1   -7   43    4 o   53.732   9.3163   36.864   11.060   52.646   16.824   24.854   14.677   62.365   12.205   42.167   13.460 20.19803 18.16935 
1 1 1   -7   43    5 o   36.265   13.419   16.638   14.787   16.638   14.787   0.0000   0.0000   36.265   13.419  ?   ?  0.000000 13.41949 
1 1 1   -7   43    6 o   30.066   10.536   10.937   8.9695  -0.0001   13.825   18.888   11.787   26.464   11.672   37.568   12.069 -11.10475 16.78999 
1 1 1   -7   43    7 o   29.374   12.199   6.2454   13.514   6.2454   13.514   0.0000   0.0000   29.374   12.199  ?   ?  0.000000 12.19889 
1 1 1   -7   44    1 o   32.782   11.370   13.743   10.430   26.987   16.467   4.8695   13.479   43.128   14.293   28.354   12.004 14.77403 18.66512 
1 1 1   -7   44    2 o   33.041   11.534   13.931   10.743   8.5236   18.206   16.819   13.307   32.902   13.941   35.821   12.807 -2.919689 18.93066 
1 1 1   -7   44    4 o   41.453   10.741   22.998   10.290   31.751   15.396   15.933   13.832   47.123   13.538   35.378   12.999 11.74469 18.76783 
1 1 1   -6  -49    1 o   24.474   11.200   3.0920   14.113   3.0920   14.113   0.0000   0.0000   24.474   11.200  ?   ?  0.000000 11.19951 
1 1 1   -6  -49    2 o   28.117   10.606   12.328   9.3259   5.6999   16.869   15.245   11.192   26.279   12.106   30.106   11.555 -3.826912 16.73563 
1 1 1   -6  -49    3 o   28.569   10.550   12.959   9.1316 -11.9866   16.603   23.778   10.934   21.363   10.419   37.086   11.589 -15.72257 15.58423 
1 1 1   -6  -49    4 o   25.440   10.583   8.7553   10.196   20.778   16.458   1.2673   12.988   32.048   13.397   22.981   10.600 9.066637 17.08339 
1 1 1   -6  -49    5 o   23.313   10.311   4.7047   10.863   0.0000   0.0000   4.7047   10.863  ?   ?    23.313   10.311 0.000000 10.31133 
1 1 1   -6  -49    6 o   19.032   8.9929  -4.3308   10.318   0.0000   0.0000  -4.3308   10.318  ?   ?    19.032   8.9929 0.000000 8.992864 
1 1 1   -6  -48    1 o   19.517   8.8613  -0.8394   8.6165   11.492   13.084 -10.2823   11.450   28.424   11.918   18.581   8.9646 9.842926 14.91349 
1 1 1   -6  -48    2 f   22.198   10.437  -3.5198   13.593  -3.5198   13.593   0.0000   0.0000   22.198   10.437  ?   ?  0.000000 10.43733 
1 1 1   -6  -48    3 o   32.584   13.204   19.558   15.344   19.558   15.344   0.0000   0.0000   32.584   13.204  ?   ?  0.000000 13.20376 
1 1 1   -6  -48    4 o   30.683   10.497   14.900   8.8801   9.5931   13.156   19.342   12.035   27.078   11.671   33.162   12.135 -6.083820 16.83602 
1 1 1   -6  -48    5 o   13.720   6.6959  -9.8050   6.8906  -8.1321   10.105 -11.2589   9.4205   17.817   8.5513   16.204   7.8909 1.612949 11.63581 
1 1 1   -6  -48    6 o   43.482   10.181   29.282   9.9681   35.812   14.683   23.699   13.576   43.177   13.420   35.133   12.883 8.043953 18.60273 
1 1 1   -6  -48    8 o   28.422   10.505   13.042   9.0566   28.504   13.389   0.0000   12.296   38.297   12.892   22.026   10.213 16.27101 16.44716 
1 1 1   -6  -48    9 o   19.533   8.8084   0.6210   8.3430 -15.1261   12.288   14.088   11.364   17.587   8.6562   28.712   11.457 -11.12488 14.35917 
1 1 1   -6  -48   10 o   21.882   9.4317   4.5727   8.5932   8.3999   12.697   1.3377   11.673   25.480   11.214   21.993   10.109 3.486631 15.09796 
1 1 1   -6  -48   11 o   34.024   11.181   20.510   10.085   6.3411   15.046   32.068   13.589   25.102   11.516   40.089   12.966 -14.98691 17.34178 
1 1 1   -6  -48   12 o   27.423   12.065   12.766   14.685   12.766   14.685   0.0000   0.0000   27.423   12.065  ?   ?  0.000000 12.06468 
1 1 1   -6  -47    1 o   48.655   9.8069   33.715   10.560   27.625   16.808   37.687   13.574   38.817   14.317   48.851   12.167 -10.03324 18.78885 
1 1 1   -6  -47    2 o   22.515   9.6849   3.2699   9.0263  -5.3198   13.765   9.7505   11.956   22.342   10.505   27.956   11.529 -5.613770 15.59705 
1 1 1   -6  -47    3 o   46.864   13.731   38.488   15.698   38.488   15.698   0.0000   0.0000   46.864   13.731  ?   ?  0.000000 13.73100 
1 1 1   -6  -47    5 o   34.330   10.631   18.164   9.2238   23.725   13.617   13.449   12.538   36.740   12.973   29.927   12.003 6.813271 17.67421 
1 1 1   -6  -47    6 o   17.458   8.1494  -4.1443   8.0369 -14.4348   12.843   2.4798   10.304   18.772   9.1571   22.646   10.028 -3.874306 13.58002 
1 1 1   -6  -47    7 o   15.312   7.3363  -7.3308   7.3663  -9.0226   10.814  -5.8662   10.061   18.402   8.8359   18.758   8.8685 -0.3555088 12.51890 
1 1 1   -6  -47    8 o   29.924   11.955   14.442   12.389   0.0000   0.0000   14.442   12.389  ?   ?    29.924   11.955 0.000000 11.95521 
1 1 1   -6  -47    9 o   31.916   10.725   16.434   9.2666   19.823   13.422   13.347   12.810   32.957   12.653   29.016   11.947 3.941189 17.40187 
1 1 1   -6  -47   10 f   25.156   10.162   8.5270   9.0576   25.592   13.808  -4.3629   12.000   36.407   13.042   20.540   9.7033 15.86660 16.25569 
1 1 1   -6  -47   11 o   36.214   11.238   22.355   10.300  -5.6697   15.842   42.880   13.557   22.325   10.713   50.166   11.958 -27.84096 16.05522 
1 1 1   -6  -47   12 o   20.372   9.1675   1.2774   8.9827 -11.9384   14.557   9.4050   11.415   19.911   9.7207   25.867   11.003 -5.955959 14.68178 
1 1 1   -6  -47   13 o   30.772   11.256   16.821   10.353   16.206   16.284   17.239   13.414   29.203   12.780   30.072   12.286 -0.8688431 17.72778 
1 1 1   -6  -47   14 o   21.386   10.234  -4.2116   14.240  -4.2116   14.240   0.0000   0.0000   21.386   10.234  ?   ?  0.000000 10.23407 
1 1 1   -6  -47   15 o   40.709   14.758   40.832   17.743   40.832   17.743   0.0000   0.0000   40.709   14.758  ?   ?  0.000000 14.75783 
1 1 1   -6  -46    1 o   30.800   10.721   13.262   9.2785 -15.9841   19.282   22.075   10.585   23.908   11.559   38.613   11.264 -14.70469 16.13976 
1 1 1   -6  -46    2 o   82.697   7.2554   86.887   13.616   72.313   20.075   99.302   18.528   68.191   13.320   85.411   9.6306 -17.22025 16.43675 
1 1 1   -6  -46    3 o   24.900   9.7554   6.9501   8.1018   4.7331   11.869   8.8842   11.086   25.705   11.082   27.733   11.229 -2.028713 15.77627 
1 1 1   -6  -46    4 o   65.559   12.808   66.305   18.559   66.305   18.559   0.0000   0.0000   65.559   12.808  ?   ?  0.000000 12.80847 
1 1 1   -6  -46    5 o   46.396   13.675   36.049   15.531   36.049   15.531   0.0000   0.0000   46.396   13.675  ?   ?  0.000000 13.67499 
1 1 1   -6  -46    6 o   26.415   10.137   8.7656   8.6125   7.2646   12.575   10.092   11.820   27.133   11.545   28.472   11.570 -1.338470 16.34475 
1 1 1   -6  -46    7 o   37.313   12.732   22.930   13.063   0.0000   0.0000   22.930   13.063  ?   ?    37.313   12.732 0.000000 12.73239 
1 1 1   -6  -46    8 o   30.107   10.692   13.252   9.2598   35.891   13.695  -5.8137   12.568   47.141   12.479   21.309   10.025 25.83139 16.00694 
1 1 1   -6  -46    9 o   41.904   13.360   30.738   14.463   0.0000   0.0000   30.738   14.463  ?   ?    41.904   13.360 0.000000 13.35987 
1 1 1   -6  -46   10 o   30.021   11.486   13.660   11.034   0.0000   0.0000   13.660   11.034  ?   ?    30.021   11.486 0.000000 11.48598 
1 1 1   -6  -46   11 o   19.849   9.6019 -11.5659   13.353 -11.5659   13.353   0.0000   0.0000   19.849   9.6019  ?   ?  0.000000 9.601937 
1 1 1   -6  -46   12 o   19.296   9.0033  -3.5379   9.7923   18.238   14.059 -24.0590   13.647   32.069   12.761   17.274   8.6086 14.79499 15.39286 
1 1 1   -6  -46   13 o   28.789   11.443   13.219   11.293   0.5101   16.189   25.265   15.761   24.498   11.478   35.281   13.668 -10.78293 17.84792 
1 1 1   -6  -46   14 o   33.333   11.904   19.971   11.494   26.747   16.427   13.473   16.087   35.273   13.870   28.776   12.645 6.497091 18.76851 
1 1 1   -6  -46   15 o   25.491   11.679   6.2198   15.409   6.2198   15.409   0.0000   0.0000   25.491   11.679  ?   ?  0.000000 11.67915 
1 1 1   -6  -46   16 o   28.451   12.453   14.625   15.463   14.625   15.463   0.0000   0.0000   28.451   12.453  ?   ?  0.000000 12.45259 
1 1 1   -6  -45    1 o   91.632   6.8405  104.244   14.266   98.536   20.618  109.486   19.759   84.363   10.916   90.604   9.6620 -6.240585 14.57809 
1 1 1   -6  -45    2 o   24.973   9.6592   6.8126   7.8627   4.5596   11.338   8.9001   10.913   25.721   10.954   28.162   11.231 -2.440971 15.68815 
1 1 1   -6  -45    3 o   33.965   12.785   16.554   13.538   16.554   13.538   0.0000   0.0000   33.965   12.785  ?   ?  0.000000 12.78547 
1 1 1   -6  -45    4 o   38.079   10.802   20.840   9.8638   47.757   15.540   2.6779   12.765   56.717   12.306   25.582   11.252 31.13581 16.67471 
1 1 1   -6  -45    5 o   33.575   12.707   16.362   13.412   16.362   13.412   0.0000   0.0000   33.575   12.707  ?   ?  0.000000 12.70669 
1 1 1   -6  -45    7 o   46.199   13.525   34.810   15.235   0.0000   0.0000   34.810   15.235  ?   ?    46.199   13.525 0.000000 13.52455 
1 1 1   -6  -45    8 o   35.329   11.554   18.830   10.774   0.4790   15.219   37.264   15.254   25.798   11.738   47.868   13.383 -22.07063 17.80108 
1 1 1   -6  -45    9 o   26.022   10.908   6.4995   10.955  -3.8629   15.080   18.078   15.941   24.086   11.216   34.034   13.573 -9.948143 17.60774 
1 1 1   -6  -45   10 f   19.915   9.7141 -17.0845   14.447   0.0000   0.0000 -17.0845   14.447  ?   ?    19.915   9.7141 0.000000 9.714136 
1 1 1   -6  -45   11 o   41.954   14.847   32.957   17.842   0.0000   0.0000   32.957   17.842  ?   ?    41.954   14.847 0.000000 14.84699 
1 1 1   -6  -45   12 o   29.098   11.514   11.772   11.386   7.9131   15.886   15.849   16.328   28.371   12.513   32.103   13.377 -3.731493 18.31668 
1 1 1   -6  -45   13 f   17.110   8.2853 -11.3189   10.005 -13.9599   13.647  -8.2500   14.711   19.684   9.5654   21.952   10.477 -2.267708 14.18643 
1 1 1   -6  -45   14 o   30.405   11.794   14.467   11.748   10.052   16.200   19.363   17.061   28.692   12.646   32.994   13.705 -4.301836 18.64740 
1 1 1   -6  -45   15 o   21.145   9.5095   0.8392   9.6491  -2.0269   12.121   5.7973   15.943   21.714   10.093   26.510   12.043 -4.796228 15.71328 
1 1 1   -6  -45   16 o   29.492   12.829   14.305   16.194   14.305   16.194   0.0000   0.0000   29.492   12.829  ?   ?  0.000000 12.82867 
1 1 1   -6  -45   17 o   29.939   12.984   16.483   16.485   16.483   16.485   0.0000   0.0000   29.939   12.984  ?   ?  0.000000 12.98374 
1 1 1   -6  -44    1 o   45.007   12.323   29.153   13.085   0.0000   0.0000   29.153   13.085  ?   ?    45.007   12.323 0.000000 12.32349 
1 1 1   -6  -44    3 o   46.369   12.417   31.228   13.461   0.0000   0.0000   31.228   13.461  ?   ?    46.369   12.417 0.000000 12.41656 
1 1 1   -6  -44    4 o   51.159   9.9018   35.098   11.193   44.621   14.902   22.771   16.955   56.059   11.960   38.907   14.374 17.15245 18.69947 
1 1 1   -6  -44    5 o   31.559   10.979   13.326   9.7289   17.279   12.634   7.5682   15.250   35.003   12.482   29.879   12.714 5.123428 17.81716 
1 1 1   -6  -44    6 o   26.517   10.666   6.9792   9.9308  -0.9174   13.306   16.908   14.920   24.713   11.136   34.798   13.346 -10.08558 17.38164 
1 1 1   -6  -44    7 o   38.303   13.926   22.671   15.815   22.671   15.815   0.0000   0.0000   38.303   13.926  ?   ?  0.000000 13.92637 
1 1 1   -6  -44    8 o   42.418   14.310   29.401   16.496   29.401   16.496   0.0000   0.0000   42.418   14.310  ?   ?  0.000000 14.30981 
1 1 1   -6  -44    9 o   27.584   11.149   8.2789   10.909  -7.0602   15.214   24.511   15.651   23.617   11.085   39.017   13.896 -15.40047 17.77528 
1 1 1   -6  -44   10 f   37.515   11.920   21.253   11.522   28.958   15.858   12.638   16.770   41.744   14.030   31.957   13.452 9.786991 19.43733 
1 1 1   -6  -44   11 o   51.262   11.257   38.426   12.866   38.782   17.904   38.045   18.502   47.076   14.847   46.151   15.144 0.9254227 21.20741 
1 1 1   -6  -44   12 o   26.103   11.929   0.4193   15.941   0.0000   0.0000   0.4193   15.941  ?   ?    26.103   11.929 0.000000 11.92894 
1 1 1   -6  -44   13 o   25.367   10.814   5.4381   11.068   5.3575   15.226   5.5284   16.117   27.460   12.173   27.923   12.443 -0.4636936 17.40762 
1 1 1   -6  -44   14 o   22.349   9.9189   1.2252   10.136  -8.8419   13.004   16.815   16.182   20.798   9.9046   32.896   13.473 -12.09813 16.72194 
1 1 1   -6  -44   15 o   41.911   12.398   28.729   12.747   31.709   17.485   25.350   18.621   40.877   14.672   36.778   14.669 4.099274 20.74756 
1 1 1   -6  -44   16 o   34.121   12.191   19.234   12.056   14.991   16.640   23.923   17.491   31.260   13.290   35.690   14.223 -4.429888 19.46591 
1 1 1   -6  -44   17 o   30.086   12.936   13.610   16.092   13.610   16.092   0.0000   0.0000   30.086   12.936  ?   ?  0.000000 12.93649 
1 1 1   -6  -44   18 f   32.835   13.582   20.848   16.658   20.848   16.658   0.0000   0.0000   32.835   13.582  ?   ?  0.000000 13.58155 
1 1 1   -6  -44   19 o   41.071   15.042   38.988   18.500   38.988   18.500   0.0000   0.0000   41.071   15.042  ?   ?  0.000000 15.04188 
1 1 1   -6  -43    1 o   40.881   12.019   22.987   12.010   22.987   12.010   0.0000   0.0000   40.881   12.019  ?   ?  0.000000 12.01874 
1 1 1   -6  -43    2 o   26.274   11.416   1.7580   12.796   0.0000   0.0000   1.7580   12.796  ?   ?    26.274   11.416 0.000000 11.41625 
1 1 1   -6  -43    3 o   25.667   11.454  -1.0726   13.707   0.0000   0.0000  -1.0726   13.707  ?   ?    25.667   11.454 0.000000 11.45393 
1 1 1   -6  -43    4 o   13.908   6.6118  -6.5013   5.7440  -1.3145   6.3698 -29.0780   13.289   17.719   7.8636   17.230   8.5719 0.4893608 11.63247 
1 1 1   -6  -43    5 o   41.271   11.390   23.479   11.128   11.500   15.202   37.307   16.334   32.679   13.178   50.407   13.755 -17.72787 19.04881 
1 1 1   -6  -43    6 o   40.891   11.795   23.409   11.665   17.858   16.277   29.271   16.725   36.559   13.960   44.080   14.394 -7.521793 20.05170 
1 1 1   -6  -43    7 o   37.297   11.843   19.435   11.374   38.299   15.818  -0.7623   16.367   51.018   13.367   27.419   12.353 23.59898 18.20125 
1 1 1   -6  -43    8 o   48.559   14.649   36.832   17.661   36.832   17.661   0.0000   0.0000   48.559   14.649  ?   ?  0.000000 14.64858 
1 1 1   -6  -43    9 o   28.167   12.269   4.1301   14.856   4.1301   14.856   0.0000   0.0000   28.167   12.269  ?   ?  0.000000 12.26929 
1 1 1   -6  -43   10 o   60.958   9.4192   49.126   12.739   45.383   17.068   53.833   19.141   54.554   13.675   58.887   14.319 -4.333630 19.80012 
1 1 1   -6  -43   11 o   16.820   8.1905 -14.7183   10.146 -29.9085   13.858   2.8325   14.896   17.306   8.6328   27.279   12.070 -9.973240 14.83930 
1 1 1   -6  -43   12 o   29.057   11.457   10.107   11.237  -1.8865   15.498   23.400   16.317   25.627   11.731   38.374   14.115 -12.74717 18.35294 
1 1 1   -6  -43   13 o   41.674   14.905   29.983   18.028   0.0000   0.0000   29.983   18.028  ?   ?    41.674   14.905 0.000000 14.90541 
1 1 1   -6  -43   14 o   29.185   11.508   10.847   11.338   21.126   15.295  -1.6894   16.891   36.293   13.605   26.128   12.064 10.16539 18.18349 
1 1 1   -6  -43   15 o   29.805   11.650   12.009   11.531   0.9692   15.610   25.270   17.108   26.090   11.878   38.125   14.368 -12.03478 18.64198 
1 1 1   -6  -43   16 o   31.890   13.203   14.667   15.763   14.667   15.763   0.0000   0.0000   31.890   13.203  ?   ?  0.000000 13.20303 
1 1 1   -6  -43   17 o   34.252   11.567   18.266   10.778   24.175   13.737   8.8053   17.382   37.812   13.052   29.358   13.011 8.453632 18.42953 
1 1 1   -6  -43   18 o   30.634   10.574   13.991   9.0167   3.4852   13.774   21.869   11.927   25.453   11.411   36.474   12.166 -11.02101 16.68030 
1 1 1   -6  -43   19 o   28.505   11.985   11.055   13.288   11.055   13.288   0.0000   0.0000   28.505   11.985  ?   ?  0.000000 11.98517 
1 1 1   -6  -43   20 o   20.388   9.8876 -11.6654   14.390 -11.6654   14.390   0.0000   0.0000   20.388   9.8876  ?   ?  0.000000 9.887586 
1 1 1   -6  -42    1 o   29.054   10.009   10.038   8.0780   0.8259   10.839   21.546   12.115   24.430   10.562   40.189   12.134 -15.75832 16.08689 
1 1 1   -6  -42    2 o   45.383   14.130   28.782   16.269   0.0000   0.0000   28.782   16.269  ?   ?    45.383   14.130 0.000000 14.12991 
1 1 1   -6  -42    3 o   42.381   14.088   24.752   15.996   0.0000   0.0000   24.752   15.996  ?   ?    42.381   14.088 0.000000 14.08812 
1 1 1   -6  -42    4 o   37.894   13.839   18.437   15.641   0.0000   0.0000   18.437   15.641  ?   ?    37.894   13.839 0.000000 13.83860 
1 1 1   -6  -42    5 o   29.995   11.418   9.7067   10.868  -2.1513   13.646   30.280   17.974   25.427   11.382   45.804   14.920 -20.37683 18.76537 
1 1 1   -6  -42    6 o   21.018   9.4671  -2.9353   9.6057 -16.0774   12.438   16.487   15.121   19.393   9.3531   36.256   13.540 -16.86284 16.45668 
1 1 1   -6  -42    7 o   34.398   11.901   15.292   11.425   4.8269   15.911   26.431   16.416   30.054   12.892   42.968   14.272 -12.91472 19.23252 
1 1 1   -6  -42    8 o   50.586   11.093   34.389   12.509   27.917   17.457   41.219   17.933   43.669   14.721   52.960   14.397 -9.290390 20.59021 
1 1 1   -6  -42    9 o   71.587   13.216   72.039   20.890   72.039   20.890   0.0000   0.0000   71.587   13.216  ?   ?  0.000000 13.21581 
1 1 1   -6  -42   10 o   47.240   14.672   33.884   17.553   33.884   17.553   0.0000   0.0000   47.240   14.672  ?   ?  0.000000 14.67182 
1 1 1   -6  -42   11 o   54.988   14.558   46.071   18.638   46.071   18.638   0.0000   0.0000   54.988   14.558  ?   ?  0.000000 14.55845 
1 1 1   -6  -42   12 o   18.375   8.7723 -10.7372   10.331 -18.4209   13.886  -1.2112   15.461   19.855   9.6486   26.451   11.954 -6.596020 15.36185 
1 1 1   -6  -42   13 o   46.472   11.899   31.128   12.730   32.544   17.400   29.496   18.673   45.084   14.679   42.671   15.180 2.413113 21.11670 
1 1 1   -6  -42   14 o   30.375   12.535   9.9757   14.145   0.0000   0.0000   9.9757   14.145  ?   ?    30.375   12.535 0.000000 12.53484 
1 1 1   -6  -42   15 o   26.622   11.702   3.3732   13.786   0.0000   0.0000   3.3732   13.786  ?   ?    26.622   11.702 0.000000 11.70175 
1 1 1   -6  -42   16 o   24.834   10.772   3.4138   11.353  -4.7835   15.369   13.258   16.843   24.305   11.320   32.250   13.522 -7.944563 17.63522 
1 1 1   -6  -42   17 o   55.731   9.5032   42.634   11.706   49.741   18.847   38.170   14.937   53.740   14.820   48.894   13.074 4.846272 19.76204 
1 1 1   -6  -42   18 o   46.266   10.511   31.091   10.894   42.906   17.599   23.751   13.871   49.390   14.557   37.862   13.113 11.52818 19.59216 
1 1 1   -6  -42   19 o   22.791   9.5066   4.4208   8.2594   19.199   15.597  -1.3379   9.7366   34.155   13.489   20.738   9.4173 13.41691 16.45069 
1 1 1   -6  -42   20 o   27.487   11.525   8.9472   12.234   8.9472   12.234   0.0000   0.0000   27.487   11.525  ?   ?  0.000000 11.52492 
1 1 1   -6  -42   21 o   22.395   10.516  -4.0155   13.721  -4.0155   13.721   0.0000   0.0000   22.395   10.516  ?   ?  0.000000 10.51610 
1 1 1   -6  -41    1 o   27.190   11.298   3.9334   11.600   0.0000   0.0000   3.9334   11.600  ?   ?    27.190   11.298 0.000000 11.29754 
1 1 1   -6  -41    2 o   53.267   8.0877   34.749   9.5661   39.306   13.670   30.376   13.391   55.261   11.176   48.025   12.154 7.235180 16.51137 
1 1 1   -6  -41    3 o   12.793   6.3556 -17.0081   7.2067 -19.2542   8.4892 -11.2129   13.636   14.026   6.9565   22.420   10.514 -8.393948 12.60704 
1 1 1   -6  -41    4 o   29.545   12.641   3.1114   15.222   0.0000   0.0000   3.1114   15.222  ?   ?    29.545   12.641 0.000000 12.64052 
1 1 1   -6  -41    5 o   91.895   11.229  107.775   23.165   0.0000   0.0000  107.775   23.165  ?   ?    91.895   11.229 0.000000 11.22929 
1 1 1   -6  -41    6 o   15.712   7.6305 -13.7027   8.6469 -13.5346   10.736 -14.0131   14.590   18.404   8.8278   22.387   10.612 -3.982969 13.80396 
1 1 1   -6  -41    7 o   80.719   8.0435   79.599   14.686   73.940   20.011   86.204   21.620   75.051   12.038   81.174   11.978 -6.123116 16.98175 
1 1 1   -6  -41    8 o   37.139   12.046   18.045   11.723   30.662   16.390   4.8261   16.775   46.756   14.113   31.043   13.275 15.71345 19.37539 
1 1 1   -6  -41    9 o   41.846   11.977   23.633   12.073   34.906   16.589   10.939   17.603   49.683   13.980   34.295   14.050 15.38827 19.81976 
1 1 1   -6  -41   10 o   37.453   12.086   18.718   11.810   35.704   16.234  -0.3833   17.215   50.172   13.722   28.886   12.867 21.28562 18.81046 
1 1 1   -6  -41   11 o   52.024   14.504   39.629   17.944   39.629   17.944   0.0000   0.0000   52.024   14.504  ?   ?  0.000000 14.50394 
1 1 1   -6  -41   12 o   38.539   14.230   20.239   16.612   20.239   16.612   0.0000   0.0000   38.539   14.230  ?   ?  0.000000 14.23007 
1 1 1   -6  -41   13 f   47.219   11.940   31.092   12.930   24.986   17.930   37.708   18.663   41.273   14.853   49.577   15.080 -8.304684 21.16592 
1 1 1   -6  -41   14 f   20.182   9.2698  -4.6045   9.7902 -10.5534   12.210   6.1074   16.384   20.519   9.7215   30.294   13.040 -9.774353 16.26489 
1 1 1   -6  -41   15 o   57.591   15.198   52.475   20.354   0.0000   0.0000   52.475   20.354  ?   ?    57.591   15.198 0.000000 15.19793 
1 1 1   -6  -41   16 o   34.896   11.547   17.189   10.750   0.0000   0.0000   17.189   10.750  ?   ?    34.896   11.547 0.000000 11.54735 
1 1 1   -6  -41   17 o   25.258   10.258   5.9742   9.2869   24.110   15.679  -3.8279   11.527   39.144   13.911   21.887   10.055 17.25632 17.16471 
1 1 1   -6  -41   18 o   24.976   10.127   6.0831   9.0333   12.893   14.938   2.1571   11.342   31.723   12.963   24.250   10.638 7.473101 16.76919 
1 1 1   -6  -41   19 o   19.516   8.4870   0.8318   7.0841 -10.6110   13.943   4.8133   8.2247   21.338   10.188   23.335   9.5866 -1.997707 13.98912 
1 1 1   -6  -41   20 o   23.938   9.6751   5.8461   8.2148   14.616   12.047  -1.7750   11.231   31.585   12.022   21.967   10.029 9.617687 15.65598 
1 1 1   -6  -41   21 o   50.019   14.810   45.282   18.183   45.282   18.183   0.0000   0.0000   50.019   14.810  ?   ?  0.000000 14.81020 
1 1 1   -6  -41   22 o   26.050   11.686   3.9783   14.468   3.9783   14.468   0.0000   0.0000   26.050   11.686  ?   ?  0.000000 11.68561 
1 1 1   -6  -40    1 o   72.827   10.507   65.710   17.035   65.710   17.035   0.0000   0.0000   72.827   10.507  ?   ?  0.000000 10.50709 
1 1 1   -6  -40    3 f   61.214   8.0347   45.287   11.003   44.177   16.197   46.239   14.994   58.488   12.461   60.475   11.229 -1.986290 16.77431 
1 1 1   -6  -40    4 o   45.093   10.903   25.937   11.146   40.257   14.678   6.4350   17.130   56.010   11.804   32.941   13.712 23.06874 18.09280 
1 1 1   -6  -40    5 o   79.527   8.1612   76.289   14.668   59.847   19.986   95.485   21.595   67.593   13.372   87.381   11.025 -19.78809 17.33080 
1 1 1   -6  -40    6 o   49.117   14.845   32.619   18.126   0.0000   0.0000   32.619   18.126  ?   ?    49.117   14.845 0.000000 14.84525 
1 1 1   -6  -40    7 o   34.082   11.572   14.049   10.788   26.644   14.069  -3.9245   16.807   44.915   12.953   28.020   12.580 16.89494 18.05648 
1 1 1   -6  -40    8 o   29.822   11.392   8.7760   10.843   1.2626   14.022   19.954   17.103   27.817   12.019   40.147   14.498 -12.33025 18.83220 
1 1 1   -6  -40    9 o   75.422   8.7953   69.873   14.922   61.693   21.017   78.189   21.190   67.503   14.040   77.500   12.340 -9.996910 18.69219 
1 1 1   -6  -40   10 o   37.662   11.529   18.404   10.886   27.524   13.866   3.7482   17.577   45.224   12.800   31.371   13.505 13.85259 18.60728 
1 1 1   -6  -40   11 o   46.124   12.038   28.495   12.862   30.861   17.781   25.899   18.628   46.846   14.799   43.492   15.188 3.353790 21.20571 
1 1 1   -6  -40   12 o   41.109   14.500   22.843   17.007   22.843   17.007   0.0000   0.0000   41.109   14.500  ?   ?  0.000000 14.49993 
1 1 1   -6  -40   13 f   31.170   13.038   7.1028   15.601   7.1028   15.601   0.0000   0.0000   31.170   13.038  ?   ?  0.000000 13.03807 
1 1 1   -6  -40   14 o   80.025   7.7015   78.766   13.954  102.726   21.999   62.636   18.051   88.454   11.092   68.144   11.993 20.30988 16.33593 
1 1 1   -6  -40   15 o   80.730   7.6756   80.477   14.034   82.044   21.876   79.382   18.296   76.918   12.860   77.841   10.522 -0.9223785 16.61588 
1 1 1   -6  -40   16 o   21.950   9.8885  -2.4665   10.485   0.0000   0.0000  -2.4665   10.485  ?   ?    21.950   9.8885 0.000000 9.888506 
1 1 1   -6  -40   17 o   48.843   12.689   34.625   14.335   0.0000   0.0000   34.625   14.335  ?   ?    48.843   12.689 0.000000 12.68920 
1 1 1   -6  -40   18 o   19.627   8.8837  -2.5167   8.5795   13.562   14.156 -11.8522   10.786   32.734   12.874   18.447   8.8486 14.28689 15.62151 
1 1 1   -6  -40   19 f   27.504   10.166   9.3200   8.4829   17.486   15.139   5.5828   10.242   34.946   13.433   25.666   10.636 9.279520 17.13365 
1 1 1   -6  -40   20 o   39.231   13.277   24.356   14.200   24.356   14.200   0.0000   0.0000   39.231   13.277  ?   ?  0.000000 13.27652 
1 1 1   -6  -40   21 o   26.517   10.435   8.2318   9.3060   15.928   15.116   3.5351   11.809   33.068   13.207   25.062   10.927 8.006306 17.14192 
1 1 1   -6  -40   22 o   27.921   12.193   6.8295   14.752   6.8295   14.752   0.0000   0.0000   27.921   12.193  ?   ?  0.000000 12.19307 
1 1 1   -6  -40   24 o   25.832   11.651   3.4895   14.606   3.4895   14.606   0.0000   0.0000   25.832   11.651  ?   ?  0.000000 11.65132 
1 1 1   -6  -39    1 o   16.193   7.5554  -6.2476   6.8955 -11.3153   9.6390  -0.9358   9.8685   18.073   8.5843   23.036   10.017 -4.962435 13.19238 
1 1 1   -6  -39    2 o   82.032   10.589   82.110   19.450   82.110   19.450   0.0000   0.0000   82.032   10.589  ?   ?  0.000000 10.58936 
1 1 1   -6  -39    3 o  145.059   10.138  253.625   33.502  253.625   33.502   0.0000   0.0000  145.059   10.138  ?   ?  0.000000 10.13836 
1 1 1   -6  -39    4 o   92.809   6.9906  101.548   14.764  104.481   21.858   99.086   20.021   92.594   10.482   90.477   9.8093 2.116859 14.35574 
1 1 1   -6  -39    5 o   83.124   7.9657   82.349   14.994   88.315   20.408   75.352   22.101   84.843   10.732   77.149   12.955 7.693695 16.82331 
1 1 1   -6  -39    6 o   57.717   10.126   41.192   12.909   32.061   17.163   53.086   19.589   49.561   14.311   63.990   13.762 -14.42891 19.85441 
1 1 1   -6  -39    7 o   26.027   11.915  -8.3660   15.996   0.0000   0.0000  -8.3660   15.996  ?   ?    26.027   11.915 0.000000 11.91525 
1 1 1   -6  -39    8 o   38.214   13.682   17.024   15.195   0.0000   0.0000   17.024   15.195  ?   ?    38.214   13.682 0.000000 13.68229 
1 1 1   -6  -39    9 o   33.467   11.844   12.824   11.354   7.4678   14.635   20.922   17.996   31.805   12.892   41.487   14.886 -9.682583 19.69267 
1 1 1   -6  -39   10 o   48.054   12.197   30.118   13.458   19.301   18.534   42.181   19.573   40.467   15.014   55.610   15.008 -15.14297 21.22891 
1 1 1   -6  -39   11 o   23.857   10.377  -0.2901   10.596  -2.1216   16.070   1.1185   14.094   28.099   12.479   27.865   12.045 0.2342968 17.34380 
1 1 1   -6  -39   12 o   34.375   11.860   14.336   11.342  -2.1447   17.100   27.281   15.156   28.800   12.827   45.092   13.562 -16.29193 18.66707 
1 1 1   -6  -39   13 o   60.075   14.430   49.937   19.623   49.937   19.623   0.0000   0.0000   60.075   14.430  ?   ?  0.000000 14.43018 
1 1 1   -6  -39   14 o   72.155   13.129   70.074   20.917   70.074   20.917   0.0000   0.0000   72.155   13.129  ?   ?  0.000000 13.12880 
1 1 1   -6  -39   15 o   26.968   10.357   7.1936   8.9938 -20.2411   15.838   20.252   10.927   21.745   10.504   39.012   11.463 -17.26672 15.54747 
1 1 1   -6  -39   16 o   50.014   10.049   32.550   11.121   60.053   17.793   14.918   14.247   66.826   12.058   34.968   13.126 31.85817 17.82401 
1 1 1   -6  -39   17 o   37.915   13.918   19.336   15.852   19.336   15.852   0.0000   0.0000   37.915   13.918  ?   ?  0.000000 13.91782 
1 1 1   -6  -39   18 f   45.395   12.768   29.495   13.841   0.0000   0.0000   29.495   13.841  ?   ?    45.395   12.768 0.000000 12.76814 
1 1 1   -6  -39   19 o   88.923   11.687  108.456   23.248  108.456   23.248   0.0000   0.0000   88.923   11.687  ?   ?  0.000000 11.68717 
1 1 1   -6  -39   20 o   62.629   8.1821   50.108   11.467   48.782   16.547   51.333   15.905   57.686   12.843   60.120   11.961 -2.434288 17.55009 
1 1 1   -6  -39   21 o   35.231   11.032   17.643   9.9022   9.3941   15.779   23.003   12.718   30.646   12.982   39.127   12.534 -8.481791 18.04506 
1 1 1   -6  -39   23 o   37.855   14.152   24.197   16.527   24.197   16.527   0.0000   0.0000   37.855   14.152  ?   ?  0.000000 14.15215 
1 1 1   -6  -39   24 o   24.082   10.642   2.4471   11.544   2.4471   11.544   0.0000   0.0000   24.082   10.642  ?   ?  0.000000 10.64158 
1 1 1   -6  -39   25 o   24.529   11.229  -0.0000   14.207  -0.0000   14.207   0.0000   0.0000   24.529   11.229  ?   ?  0.000000 11.22950 
1 1 1   -6  -38    1 o   98.939   6.6898  114.380   15.084  104.632   21.847  123.260   20.852   93.360   10.383  101.955   9.0143 -8.595428 13.75033 
1 1 1   -6  -38    2 o   22.733   9.6485   0.6077   8.7446   1.1120   14.351   0.3098   11.028   28.880   12.313   25.163   10.762 3.716522 16.35322 
1 1 1   -6  -38    3 o  177.987   10.575  378.538   42.955  378.538   42.955   0.0000   0.0000  177.987   10.575  ?   ?  0.000000 10.57531 
1 1 1   -6  -38    4 o   58.713   12.973   43.362   16.996   43.362   16.996   0.0000   0.0000   58.713   12.973  ?   ?  0.000000 12.97339 
1 1 1   -6  -38    5 o   53.692   13.454   36.595   16.524   36.595   16.524   0.0000   0.0000   53.692   13.454  ?   ?  0.000000 13.45383 
1 1 1   -6  -38    6 o   41.433   10.643   21.318   10.161   18.723   15.193   23.418   13.668   40.056   13.730   43.340   12.843 -3.283630 18.79998 
1 1 1   -6  -38    7 o   93.748   7.6695  103.843   16.339  110.570   22.318   96.075   23.985   95.622   10.346   88.186   12.190 7.436104 15.98822 
1 1 1   -6  -38    8 o   55.460   15.327   40.231   20.134   0.0000   0.0000   40.231   20.134  ?   ?    55.460   15.327 0.000000 15.32657 
1 1 1   -6  -38    9 o   55.503   15.372   40.587   20.230   0.0000   0.0000   40.587   20.230  ?   ?    55.503   15.372 0.000000 15.37241 
1 1 1   -6  -38   10 o  124.860   7.2959  184.113   20.792  168.250   28.787  201.413   30.064  117.294   10.828  128.802   10.267 -11.50869 14.92156 
1 1 1   -6  -38   11 o   98.942   7.5711  116.371   17.042  132.357   22.959   96.755   25.433  104.395   9.7047   87.119   13.143 17.27593 16.33785 
1 1 1   -6  -38   12 o   26.061   10.493   4.6075   9.6219  -1.6638   16.575   7.7950   11.817   28.953   12.775   30.061   11.780 -1.107689 17.37724 
1 1 1   -6  -38   13 o   87.776   7.2462   91.920   14.451   83.300   21.340   99.222   19.640   80.970   11.847   89.878   9.6849 -8.908531 15.30186 
1 1 1   -6  -38   14 o   33.977   11.144   14.218   10.020   11.490   16.824   15.717   12.474   35.074   13.958   35.938   12.435 -0.8644638 18.69427 
1 1 1   -6  -38   15 o   66.066   13.534   58.539   19.807   58.539   19.807   0.0000   0.0000   66.066   13.534  ?   ?  0.000000 13.53363 
1 1 1   -6  -38   16 f   14.086   6.9074 -14.2283   7.5955 -23.5088   13.456  -9.8883   9.2017   18.797   9.2126   17.722   8.4089 1.075096 12.47326 
1 1 1   -6  -38   17 o   49.655   9.5916   31.517   10.523   50.634   17.823   21.287   13.038   60.831   13.164   39.822   12.683 21.00966 18.27976 
1 1 1   -6  -38   18 o   60.602   14.064   52.100   19.161   52.100   19.161   0.0000   0.0000   60.602   14.064  ?   ?  0.000000 14.06425 
1 1 1   -6  -38   19 o   96.310   9.4609  117.973   20.619   0.0000   0.0000  117.973   20.619  ?   ?    96.310   9.4609 0.000000 9.460936 
1 1 1   -6  -38   20 o   22.252   9.5545   1.3582   8.7548  -7.2878   14.515   6.3021   10.976   23.841   11.069   27.268   11.123 -3.426329 15.69251 
1 1 1   -6  -38   21 o   25.532   10.977   2.9847   11.584   0.0000   0.0000   2.9847   11.584  ?   ?    25.532   10.977 0.000000 10.97722 
1 1 1   -6  -38   22 f   52.461   9.0036   36.143   10.438   49.392   15.170   24.230   14.385   59.204   11.592   39.990   13.362 19.21438 17.68952 
1 1 1   -6  -38   23 o   26.652   10.491   7.8377   9.4080   17.574   15.173   1.7560   11.991   34.843   13.434   24.714   10.886 10.12956 17.29098 
1 1 1   -6  -38   24 o   32.204   12.220   14.699   12.424   0.0000   0.0000   14.699   12.424  ?   ?    32.204   12.220 0.000000 12.22012 
1 1 1   -6  -38   25 o   21.517   9.9274  -3.4034   11.406  -3.4034   11.406   0.0000   0.0000   21.517   9.9274  ?   ?  0.000000 9.927407 
1 1 1   -6  -38   26 o   20.560   9.8424 -10.3322   13.196 -10.3322   13.196   0.0000   0.0000   20.560   9.8424  ?   ?  0.000000 9.842415 
1 1 1   -6  -37    1 o   72.332   7.3878   61.441   12.078   61.735   17.707   61.186   16.518   71.444   11.177   71.362   10.403 0.8193970E-01 15.26913 
1 1 1   -6  -37    2 o   43.535   10.587   23.246   10.463   30.580   16.934   18.717   13.307   49.625   14.179   39.853   12.826 9.772690 19.11934 
1 1 1   -6  -37    3 o   40.813   10.647   20.414   10.064   34.648   15.177   9.2454   13.444   52.800   12.696   32.947   12.660 19.85331 17.92925 
1 1 1   -6  -37    4 o  183.934   10.433  401.112   43.809  401.112   43.809   0.0000   0.0000  183.934   10.433  ?   ?  0.000000 10.43251 
1 1 1   -6  -37    5 o   37.865   13.518   15.361   14.822   15.361   14.822   0.0000   0.0000   37.865   13.518  ?   ?  0.000000 13.51847 
1 1 1   -6  -37    6 o   33.622   11.000   13.059   9.7655   33.786   14.795  -2.9419   13.000   52.040   12.549   25.663   11.318 26.37705 16.89900 
1 1 1   -6  -37    7 o   71.369   7.9520   60.274   12.790   51.916   18.941   67.279   17.340   64.440   13.264   74.664   10.413 -10.22414 16.86306 
1 1 1   -6  -37    8 o   33.487   14.051   4.0707   18.205   0.0000   0.0000   4.0707   18.205  ?   ?    33.487   14.051 0.000000 14.05107 
1 1 1   -6  -37    9 o  158.524   10.358  300.466   37.435   0.0000   0.0000  300.466   37.435  ?   ?   158.524   10.358 0.000000 10.35771 
1 1 1   -6  -37   10 o   28.343   12.267  -0.3515   14.658   0.0000   0.0000  -0.3515   14.658  ?   ?    28.343   12.267 0.000000 12.26741 
1 1 1   -6  -37   11 f   76.576   7.0553   69.176   12.246   82.260   18.338   58.646   16.452   82.501   9.8933   69.166   10.723 13.33520 14.58969 
1 1 1   -6  -37   12 o  133.451   6.7355  208.923   20.539  210.001   30.553  208.035   27.743  131.883   10.185  131.851   9.2371 0.3222656E-01 13.74955 
1 1 1   -6  -37   13 o  130.244   6.8125  199.536   20.270  201.859   29.537  197.469   27.867  129.089   10.061  127.998   9.5663 1.090340 13.88270 
1 1 1   -6  -37   14 o  172.872   7.1049  352.829   28.097  381.942   41.148  327.399   38.458  177.208   10.172  163.925   10.286 13.28278 14.46587 
1 1 1   -6  -37   15 o   25.819   10.496   4.1625   9.7332   9.2626   15.966   1.1461   12.279   33.653   13.528   26.418   11.329 7.234211 17.64524 
1 1 1   -6  -37   16 f   85.456   12.019   93.300   22.896   93.300   22.896   0.0000   0.0000   85.456   12.019  ?   ?  0.000000 12.01901 
1 1 1   -6  -37   18 o   28.265   12.338   0.8724   15.089   0.8724   15.089   0.0000   0.0000   28.265   12.338  ?   ?  0.000000 12.33772 
1 1 1   -6  -37   19 o   68.420   7.5175   57.083   11.597   60.903   17.459   54.067   15.514   68.074   11.604   64.567   10.867 3.507240 15.89763 
1 1 1   -6  -37   20 o   14.703   7.1420 -11.9689   7.5870   0.0000   0.0000 -11.9689   7.5870  ?   ?    14.703   7.1420 0.000000 7.142014 
1 1 1   -6  -37   21 o   34.941   12.443   15.921   12.549   0.0000   0.0000   15.921   12.549  ?   ?    34.941   12.443 0.000000 12.44283 
1 1 1   -6  -37   22 o   27.210   10.406   7.9995   9.0539 -12.3447   14.708   20.412   11.489   22.385   10.624   38.297   11.866 -15.91215 15.92685 
1 1 1   -6  -37   23 f   24.733   10.041   5.1902   8.8920  -6.4771   14.590   12.085   11.216   23.880   11.091   31.060   11.649 -7.179474 16.08426 
1 1 1   -6  -37   24 o   39.698   11.139   22.467   10.547   43.075   16.532   8.3219   13.696   53.022   13.551   29.331   12.239 23.69078 18.26000 
1 1 1   -6  -37   25 o   21.021   9.3185  -0.1115   8.9208   10.507   14.439  -6.6672   11.345   30.377   12.612   20.514   9.6103 9.863827 15.85614 
1 1 1   -6  -37   26 o   43.723   13.531   31.425   14.944   31.425   14.944   0.0000   0.0000   43.723   13.531  ?   ?  0.000000 13.53068 
1 1 1   -6  -37   27 o   26.311   11.305   5.8738   12.274   5.8738   12.274   0.0000   0.0000   26.311   11.305  ?   ?  0.000000 11.30545 
1 1 1   -6  -36    1 o   54.492   8.8628   35.468   10.691   44.033   15.787   28.213   14.530   60.075   11.884   47.913   12.931 12.16240 17.56274 
1 1 1   -6  -36    2 o  212.624   7.4135  525.236   36.080  496.052   52.142  552.046   49.977  204.902   11.142  216.766   10.085 -11.86368 15.02861 
1 1 1   -6  -36    3 o   81.465   7.3436   77.613   13.567   89.957   20.129   67.335   18.366   86.974   10.295   74.873   11.030 12.10104 15.08823 
1 1 1   -6  -36    4 o   68.000   7.9764   54.497   12.198   74.725   18.313   38.363   16.354   79.132   10.342   55.690   13.041 23.44218 16.64408 
1 1 1   -6  -36    5 o   58.900   8.7926   41.343   11.509   36.434   17.097   45.411   15.564   54.132   13.752   61.045   11.545 -6.912605 17.95537 
1 1 1   -6  -36    6 o   55.317   13.487   38.048   16.945   38.048   16.945   0.0000   0.0000   55.317   13.487  ?   ?  0.000000 13.48656 
1 1 1   -6  -36    7 o   20.727   9.2369  -3.2374   8.8824   1.1234   13.563  -6.5126   11.754   28.322   12.018   22.767   10.342 5.554768 15.85523 
1 1 1   -6  -36    8 o  105.682   6.9661  130.257   16.783  120.134   24.629  139.031   22.930  100.230   10.894  108.484   9.3103 -8.253906 14.33043 
1 1 1   -6  -36    9 o   88.012   8.1463   91.235   16.250   81.671   21.845  103.084   24.314   81.956   11.981   92.335   11.752 -10.37938 16.78289 
1 1 1   -6  -36   10 o   50.353   12.656   31.659   14.590   0.0000   0.0000   31.659   14.590  ?   ?    50.353   12.656 0.000000 12.65582 
1 1 1   -6  -36   11 f  166.622   9.6850  329.237   36.834   0.0000   0.0000  329.237   36.834  ?   ?   166.622   9.6850 0.000000 9.684973 
1 1 1   -6  -36   12 o  177.568   7.0878  368.531   28.794  343.126   41.714  391.652   39.795  169.173   10.813  181.620   9.5920 -12.44704 14.45414 
1 1 1   -6  -36   13 o   71.392   7.6346   60.395   12.301   50.211   17.205   71.047   17.595   63.402   12.281   76.549   10.287 -13.14707 16.01993 
1 1 1   -6  -36   14 o   61.525   8.4921   45.507   11.659   39.045   19.641   49.023   14.487   54.741   15.141   63.229   10.352 -8.488033 18.34216 
1 1 1   -6  -36   15 o  120.110   6.9750  169.796   19.123  147.826   28.526  187.728   25.771  109.594   11.526  125.226   9.0380 -15.63230 14.64735 
1 1 1   -6  -36   16 o   56.619   14.718   42.520   19.278   42.520   19.278   0.0000   0.0000   56.619   14.718  ?   ?  0.000000 14.71841 
1 1 1   -6  -36   17 o  163.521   10.601  328.738   39.525  328.738   39.525   0.0000   0.0000  163.521   10.601  ?   ?  0.000000 10.60087 
1 1 1   -6  -36   18 o   82.644   10.978   85.865   20.285   85.865   20.285   0.0000   0.0000   82.644   10.978  ?   ?  0.000000 10.97815 
1 1 1   -6  -36   20 o   34.111   10.536   14.822   9.0658   11.819   16.086   16.220   10.975   34.412   13.664   35.650   11.661 -1.238056 17.96348 
1 1 1   -6  -36   21 o   63.824   10.622   52.701   14.996   0.0000   0.0000   52.701   14.996  ?   ?    63.824   10.622 0.000000 10.62236 
1 1 1   -6  -36   22 o   54.788   11.297   40.130   13.717   0.0000   0.0000   40.130   13.717  ?   ?    54.788   11.297 0.000000 11.29655 
1 1 1   -6  -36   23 o   21.104   8.9168   1.7203   7.4129 -17.2571   14.459   8.4871   8.6339   20.927   10.091   27.495   10.239 -6.567566 14.37585 
1 1 1   -6  -36   24 o   32.899   10.070   14.441   8.3057   6.8962   13.202   19.384   10.685   28.845   12.024   37.365   11.419 -8.520275 16.58282 
1 1 1   -6  -36   25 o   54.651   14.552   46.912   18.554   46.912   18.554   0.0000   0.0000   54.651   14.552  ?   ?  0.000000 14.55161 
1 1 1   -6  -36   26 o   64.717   8.5864   54.612   12.425   52.258   19.034   56.360   16.401   57.042   14.521   62.535   11.875 -5.493053 18.75778 
1 1 1   -6  -36   27 o   23.269   10.790  -4.3305   13.731  -4.3305   13.731   0.0000   0.0000   23.269   10.790  ?   ?  0.000000 10.79041 
1 1 1   -6  -36   28 o   41.401   14.486   30.220   16.952   30.220   16.952   0.0000   0.0000   41.401   14.486  ?   ?  0.000000 14.48647 
1 1 1   -6  -35    1 o   94.952   9.3557  106.004   20.101   0.0000   0.0000  106.004   20.101  ?   ?    94.952   9.3557 0.000000 9.355745 
1 1 1   -6  -35    2 o  159.313   6.8585  294.070   24.990  274.307   36.993  310.659   33.892  152.706   10.634  163.098   9.1007 -10.39229 13.99642 
1 1 1   -6  -35    3 o   75.848   7.5065   67.297   12.881   57.423   19.212   75.359   17.361   68.712   12.663   79.801   9.6882 -11.08884 15.94433 
1 1 1   -6  -35    4 o  256.348   8.0261  763.727   47.108  734.406   68.163  790.538   65.179  249.292   11.962  259.265   10.991 -9.973419 16.24510 
1 1 1   -6  -35    5 o  278.599   8.3629  903.383   53.351  902.935   76.722  903.802   74.239  276.220   12.146  276.643   11.733 -0.4230347 16.88734 
1 1 1   -6  -35    6 o   20.014   9.0519  -4.7068   8.8868  -4.3128   13.425  -5.0141   11.856   25.662   11.401   23.602   10.584 2.059961 15.55618 
1 1 1   -6  -35    7 o   48.456   13.923   28.801   16.283   28.801   16.283   0.0000   0.0000   48.456   13.923  ?   ?  0.000000 13.92277 
1 1 1   -6  -35    8 o   58.642   13.310   42.563   17.482   42.563   17.482   0.0000   0.0000   58.642   13.310  ?   ?  0.000000 13.30976 
1 1 1   -6  -35    9 o   38.887   13.879   15.998   15.621   15.998   15.621   0.0000   0.0000   38.887   13.879  ?   ?  0.000000 13.87862 
1 1 1   -6  -35   10 o   43.982   10.640   23.691   10.610   21.498   16.111   25.371   14.099   42.885   14.134   45.461   12.921 -2.575886 19.15035 
1 1 1   -6  -35   11 o   59.683   8.9550   42.567   11.875   53.895   17.953   33.756   15.832   66.301   12.264   52.074   13.236 14.22709 18.04426 
1 1 1   -6  -35   12 o   23.648   10.171  -0.3506   9.9539   0.0000   0.0000  -0.3506   9.9539  ?   ?    23.648   10.171 0.000000 10.17147 
1 1 1   -6  -35   13 o  105.309   6.8007  129.499   16.330  116.940   23.128  141.985   23.061   98.847   10.360  109.448   9.2784 -10.60102 13.90779 
1 1 1   -6  -35   14 o   27.150   9.9811   7.1437   8.1576  -0.3976   10.349   19.517   13.256   24.008   10.349   40.254   12.785 -16.24541 16.44916 
1 1 1   -6  -35   15 o   64.514   12.441   51.945   17.733   51.945   17.733   0.0000   0.0000   64.514   12.441  ?   ?  0.000000 12.44134 
1 1 1   -6  -35   16 o   89.205   7.2412   93.815   14.681  117.870   21.319   72.123   20.246   99.119   9.4986   76.282   11.971 22.83672 15.28173 
1 1 1   -6  -35   17 o  126.146   6.8228  186.980   19.657  178.450   28.367  194.859   27.264  121.355   10.294  127.406   9.4011 -6.050774 13.94053 
1 1 1   -6  -35   19 o   73.580   12.936   69.910   21.023   69.910   21.023   0.0000   0.0000   73.580   12.936  ?   ?  0.000000 12.93563 
1 1 1   -6  -35   20 o   29.805   10.199   10.364   8.3823   12.873   13.437   8.7650   10.725   34.256   12.770   29.797   11.343 4.459478 17.08020 
1 1 1   -6  -35   21 o   38.469   10.711   19.102   9.7935   36.939   16.921   10.116   12.009   51.956   13.925   31.387   11.989 20.56919 18.37502 
1 1 1   -6  -35   22 o   36.520   11.893   17.260   11.422   0.0000   0.0000   17.260   11.422  ?   ?    36.520   11.893 0.000000 11.89333 
1 1 1   -6  -35   23 o   79.418   10.595   81.372   18.808   0.0000   0.0000   81.372   18.808  ?   ?    79.418   10.595 0.000000 10.59465 
1 1 1   -6  -35   24 o   50.882   10.352   34.141   11.664   54.628   18.219   19.913   15.183   62.437   13.145   38.267   13.680 24.16932 18.97194 
1 1 1   -6  -35   25 o   36.330   10.678   17.867   9.4806   24.236   13.719   12.044   13.117   41.079   13.001   32.083   12.458 8.995800 18.00631 
1 1 1   -6  -35   26 o   16.962   7.8070  -3.9143   6.9933  -2.3342   11.653  -4.8037   8.7426   22.923   10.367   18.786   8.6758 4.137157 13.51801 
1 1 1   -6  -35   27 o   43.300   10.156   25.863   9.9058   40.679   14.360   12.413   13.682   52.860   12.111   31.624   12.587 21.23545 17.46727 
1 1 1   -6  -35   28 o   27.209   11.570   6.2311   12.615   6.2311   12.615   0.0000   0.0000   27.209   11.570  ?   ?  0.000000 11.56996 
1 1 1   -6  -35   29 o   26.172   11.243   5.3441   12.133   5.3441   12.133   0.0000   0.0000   26.172   11.243  ?   ?  0.000000 11.24307 
1 1 1   -6  -34    1 o   24.472   10.513  -0.5486   10.610   0.0000   0.0000  -0.5486   10.610  ?   ?    24.472   10.513 0.000000 10.51324 
1 1 1   -6  -34    2 o  134.964   9.4247  212.819   28.977   0.0000   0.0000  212.819   28.977  ?   ?   134.964   9.4247 0.000000 9.424726 
1 1 1   -6  -34    3 o  149.254   6.7607  257.815   23.072  224.284   33.667  287.507   31.681  138.167   10.713  157.112   8.8317 -18.94484 13.88385 
1 1 1   -6  -34    4 o   69.636   7.8778   56.868   12.355   51.875   18.271   61.075   16.771   65.343   12.654   71.596   10.533 -6.253036 16.46418 
1 1 1   -6  -34    5 o  152.217   6.7983  268.286   23.663  259.974   34.463  275.699   32.547  148.913   10.156  153.647   9.2837 -4.734268 13.75989 
1 1 1   -6  -34    6 o  257.658   8.0303  770.710   47.374  801.295   68.416  742.538   65.663  261.025   11.461  251.273   11.429 9.752014 16.18605 
1 1 1   -6  -34    7 o  191.292   7.1243  424.060   31.187  429.649   45.034  418.909   43.233  191.420   10.300  189.125   10.007 2.295059 14.36117 
1 1 1   -6  -34    8 o  107.578   10.211  136.531   24.879  136.531   24.879   0.0000   0.0000  107.578   10.211  ?   ?  0.000000 10.21052 
1 1 1   -6  -34    9 f  107.597   10.201  136.706   24.860  136.706   24.860   0.0000   0.0000  107.597   10.201  ?   ?  0.000000 10.20054 
1 1 1   -6  -34   10 o  186.685   6.9946  404.314   29.882  481.806   43.874  337.266   40.810  202.829   9.4618  169.162   10.577 33.66733 14.19118 
1 1 1   -6  -34   11 o   77.955   9.7439   72.221   17.034   0.0000   0.0000   72.221   17.034  ?   ?    77.955   9.7439 0.000000 9.743855 
1 1 1   -6  -34   12 o  125.345   6.6518  182.540   19.045  203.806   27.123  161.857   26.749  131.737   9.0359  116.981   10.072 14.75597 13.53149 
1 1 1   -6  -34   13 o  149.644   9.5631  263.746   32.635   0.0000   0.0000  263.746   32.635  ?   ?   149.644   9.5631 0.000000 9.563060 
1 1 1   -6  -34   14 o  117.010   9.6512  162.001   25.658  162.001   25.658   0.0000   0.0000  117.010   9.6512  ?   ?  0.000000 9.651172 
1 1 1   -6  -34   15 o   59.750   8.0381   42.437   10.731   42.522   15.684   42.363   14.714   58.630   12.072   58.741   11.338 -0.1116028 16.56094 
1 1 1   -6  -34   16 o   61.885   9.2260   46.059   12.689   13.964   19.881   68.122   16.484   39.521   15.339   75.310   9.7783 -35.78881 18.19101 
1 1 1   -6  -34   17 o  110.531   9.6985  146.009   24.326   0.0000   0.0000  146.009   24.326  ?   ?   110.531   9.6985 0.000000 9.698534 
1 1 1   -6  -34   18 o  103.659   7.2622  126.526   17.148  144.203   25.662  112.263   23.051  109.246   10.371   96.159   10.634 13.08649 14.85399 
1 1 1   -6  -34   19 o   27.220   11.675   0.8300   13.044   0.8300   13.044   0.0000   0.0000   27.220   11.675  ?   ?  0.000000 11.67462 
1 1 1   -6  -34   20 o   27.962   12.349  -2.1032   15.522  -2.1032   15.522   0.0000   0.0000   27.962   12.349  ?   ?  0.000000 12.34871 
1 1 1   -6  -34   21 o   91.705   7.4300  100.442   15.486   94.605   23.392  104.996   20.663   86.177   12.180   92.367   9.9133 -6.189644 15.70414 
1 1 1   -6  -34   22 o   67.831   8.4257   56.197   12.820   55.701   19.701   56.562   16.884   64.456   13.752   66.383   11.512 -1.927094 17.93462 
1 1 1   -6  -34   23 o   46.813   10.016   28.083   10.424   10.500   14.855   45.140   14.631   33.083   13.132   58.979   11.231 -25.89587 17.27992 
1 1 1   -6  -34   24 o   43.698   13.091   26.257   14.140   0.0000   0.0000   26.257   14.140  ?   ?    43.698   13.091 0.000000 13.09057 
1 1 1   -6  -34   25 o   38.920   10.890   20.257   10.096   61.542   17.031  -2.1162   12.537   68.159   11.295   24.342   10.902 43.81751 15.69780 
1 1 1   -6  -34   26 o   49.717   9.9858   32.565   10.985   14.221   17.231   45.127   14.259   35.004   14.060   57.883   11.150 -22.87939 17.94468 
1 1 1   -6  -34   27 o   32.678   10.658   14.323   9.1703   27.434   15.956   7.8554   11.206   42.532   14.068   28.172   11.331 14.35935 18.06371 
1 1 1   -6  -34   28 o   75.291   8.0507   72.171   13.680   69.293   20.587   74.446   18.306   67.852   13.708   73.225   11.266 -5.373192 17.74329 
1 1 1   -6  -34   29 o   29.141   12.472   7.6470   14.827   7.6470   14.827   0.0000   0.0000   29.141   12.472  ?   ?  0.000000 12.47191 
1 1 1   -6  -34   30 o   25.691   11.545   1.4539   14.189   1.4539   14.189   0.0000   0.0000   25.691   11.545  ?   ?  0.000000 11.54460 
1 1 1   -6  -33    1 o  221.302   7.4380  566.465   37.681  579.515   54.840  554.794   51.862  222.747   10.771  218.070   10.404 4.677048 14.97575 
1 1 1   -6  -33    2 o   99.599   9.2567  116.087   20.894   0.0000   0.0000  116.087   20.894  ?   ?    99.599   9.2567 0.000000 9.256686 
1 1 1   -6  -33    3 o   95.575   9.3991  107.067   20.327   0.0000   0.0000  107.067   20.327  ?   ?    95.575   9.3991 0.000000 9.399131 
1 1 1   -6  -33    4 o   75.282   7.4748   66.143   12.730   60.583   18.834   70.818   17.272   71.011   11.997   77.409   9.9639 -6.398773 15.59498 
1 1 1   -6  -33    5 o   36.339   10.832   15.620   9.7006   11.378   14.506   19.052   13.047   35.431   13.256   40.395   12.665 -4.963448 18.33388 
1 1 1   -6  -33    6 o   16.021   7.5212  -7.3074   7.0114 -20.2436   12.379  -1.1977   8.5074   19.012   9.2086   21.483   9.3220 -2.471277 13.10333 
1 1 1   -6  -33    7 o   77.845   8.8709   71.239   15.548   0.0000   0.0000   71.239   15.548  ?   ?    77.845   8.8709 0.000000 8.870923 
1 1 1   -6  -33    8 o  137.768   6.5618  219.650   20.664  260.699   31.019  186.897   27.708  149.486   9.0947  126.337   9.6398 23.14956 13.25289 
1 1 1   -6  -33    9 o  244.320   11.215  701.019   62.645  701.019   62.645   0.0000   0.0000  244.320   11.215  ?   ?  0.000000 11.21474 
1 1 1   -6  -33   10 o  113.556   9.5105  151.323   24.531  151.323   24.531   0.0000   0.0000  113.556   9.5105  ?   ?  0.000000 9.510547 
1 1 1   -6  -33   11 o   20.494   8.4724   1.3995   6.4778  -2.1831   10.991   3.3065   8.0185   23.982   10.497   23.949   9.6011 0.3263283E-01 14.22593 
1 1 1   -6  -33   12 o   47.717   8.4400   27.242   8.8947   36.907   13.904   20.547   11.572   55.040   11.395   41.197   11.705 13.84239 16.33575 
1 1 1   -6  -33   13 o   20.353   9.3738  -7.4866   10.105  -7.4866   10.105   0.0000   0.0000   20.353   9.3738  ?   ?  0.000000 9.373759 
1 1 1   -6  -33   14 o   54.207   12.710   36.310   15.519   0.0000   0.0000   36.310   15.519  ?   ?    54.207   12.710 0.000000 12.71044 
1 1 1   -6  -33   15 o  166.231   9.7428  325.442   36.965   0.0000   0.0000  325.442   36.965  ?   ?   166.231   9.7428 0.000000 9.742787 
1 1 1   -6  -33   16 o   68.698   11.618   57.468   17.645   0.0000   0.0000   57.468   17.645  ?   ?    68.698   11.618 0.000000 11.61794 
1 1 1   -6  -33   17 o   73.901   8.3585   64.710   13.912   73.199   21.352   58.447   18.339   77.229   12.486   69.005   12.030 8.224205 17.33900 
1 1 1   -6  -33   18 o   83.936   7.1370   82.729   13.603   78.218   20.399   86.341   18.254   80.134   11.428   84.991   9.5329 -4.856255 14.88186 
1 1 1   -6  -33   19 o   45.820   10.671   26.067   10.999   48.796   18.707   14.059   13.598   62.020   13.538   36.057   12.939 25.96377 18.72725 
1 1 1   -6  -33   20 o  202.942   7.4215  484.334   34.469  505.364   49.784  464.970   47.772  204.598   10.651  196.223   10.660 8.374832 15.06911 
1 1 1   -6  -33   21 o   58.005   14.536   44.292   19.288   44.292   19.288   0.0000   0.0000   58.005   14.536  ?   ?  0.000000 14.53584 
1 1 1   -6  -33   22 o   51.387   13.358   34.734   15.879   34.734   15.879   0.0000   0.0000   51.387   13.358  ?   ?  0.000000 13.35751 
1 1 1   -6  -33   23 o   20.810   9.3603  -3.4494   9.3529   4.7232   15.157  -8.4747   11.885   30.509   12.812   21.602   10.025 8.907131 16.26828 
1 1 1   -6  -33   24 o   50.126   9.6081   31.741   10.639   33.516   17.767   30.748   13.284   49.188   14.659   48.201   12.054 0.9864998 18.97854 
1 1 1   -6  -33   25 o   41.528   13.005   23.321   13.761   0.0000   0.0000   23.321   13.761  ?   ?    41.528   13.005 0.000000 13.00494 
1 1 1   -6  -33   26 o   60.312   8.4431   45.441   11.354   47.865   18.562   43.992   14.353   57.938   14.109   57.563   11.280 0.3754616 18.06353 
1 1 1   -6  -33   27 o   82.070   7.6549   83.088   14.236   79.534   21.366   85.925   19.091   75.876   12.734   81.043   10.524 -5.167274 16.51992 
1 1 1   -6  -33   28 o   53.958   9.0895   37.771   10.844   47.283   17.935   32.290   13.615   56.291   13.965   47.487   12.381 8.803787 18.66364 
1 1 1   -6  -33   29 o   23.265   9.8606   2.9194   9.1119   3.2912   14.200   2.6590   11.881   27.268   11.934   25.362   11.010 1.906275 16.23742 
1 1 1   -6  -33   30 o   28.470   12.299   6.2005   14.677   6.2005   14.677   0.0000   0.0000   28.470   12.299  ?   ?  0.000000 12.29877 
1 1 1   -6  -33   31 o   27.854   12.137   5.8080   14.547   5.8080   14.547   0.0000   0.0000   27.854   12.137  ?   ?  0.000000 12.13682 
1 1 1   -6  -32    1 o  184.490   6.9376  393.043   29.289  384.459   42.579  400.752   40.352  181.663   10.266  185.693   9.5108 -4.030396 13.99459 
1 1 1   -6  -32    2 o  139.215   6.6161  223.890   21.054  223.794   30.779  223.975   28.864  138.557   9.7523  138.757   9.1247 -0.2001648 13.35541 
1 1 1   -6  -32    3 o  172.570   9.5664  346.463   37.697   0.0000   0.0000  346.463   37.697  ?   ?   172.570   9.5664 0.000000 9.566401 
1 1 1   -6  -32    4 o   36.529   12.776   13.995   13.184   0.0000   0.0000   13.995   13.184  ?   ?    36.529   12.776 0.000000 12.77605 
1 1 1   -6  -32    5 o   19.328   8.8037  -5.3827   8.5896   1.9507   11.866 -13.4555   12.450   27.320   11.395   21.133   9.9527 6.187721 15.12972 
1 1 1   -6  -32    6 o   78.964   6.7970   72.464   12.184   66.595   19.262   76.378   15.732   74.672   11.631   80.757   8.6313 -6.085289 14.48407 
1 1 1   -6  -32    7 o   84.875   6.7618   83.645   13.048   89.707   20.506   79.520   16.914   87.168   10.471   82.304   9.1171 4.864578 13.88393 
1 1 1   -6  -32    8 o  147.868   6.5874  252.788   22.274  223.311   32.892  277.756   30.272  138.041   10.472  154.564   8.5770 -16.52251 13.53619 
1 1 1   -6  -32    9 o  190.997   6.9532  421.921   30.394  428.193   43.868  416.130   42.150  191.495   10.028  188.859   9.7688 2.635223 13.99947 
1 1 1   -6  -32   10 o   43.725   12.417   23.069   13.026   23.069   13.026   0.0000   0.0000   43.725   12.417  ?   ?  0.000000 12.41709 
1 1 1   -6  -32   11 o   97.300   9.2489  111.066   20.382  111.066   20.382   0.0000   0.0000   97.300   9.2489  ?   ?  0.000000 9.248905 
1 1 1   -6  -32   12 o   88.716   9.9495   92.923   19.887   92.923   19.887   0.0000   0.0000   88.716   9.9495  ?   ?  0.000000 9.949517 
1 1 1   -6  -32   13 o  150.842   6.5686  263.469   22.660  256.220   32.894  270.014   31.259  147.849   9.7598  152.038   9.0091 -4.188950 13.28217 
1 1 1   -6  -32   14 o   38.872   13.247   16.779   14.139   0.0000   0.0000   16.779   14.139  ?   ?    38.872   13.247 0.000000 13.24685 
1 1 1   -6  -32   15 o  156.602   9.3976  287.583   33.582   0.0000   0.0000  287.583   33.582  ?   ?   156.602   9.3976 0.000000 9.397586 
1 1 1   -6  -32   16 o   77.152   10.024   70.950   17.311   0.0000   0.0000   70.950   17.311  ?   ?    77.152   10.024 0.000000 10.02427 
1 1 1   -6  -32   17 o   73.075   7.2870   62.628   12.045   74.337   17.450   51.973   16.646   78.994   9.8496   65.361   11.531 13.63259 15.16482 
1 1 1   -6  -32   18 o  102.747   7.0715  123.268   16.555  120.560   25.718  125.183   21.633  100.163   11.403  102.878   9.2719 -2.715019 14.69690 
1 1 1   -6  -32   19 o  131.117   6.6994  200.383   20.070  201.140   29.344  199.718   27.511  130.095   9.9139  129.908   9.2995 0.1873474 13.59284 
1 1 1   -6  -32   20 o   57.916   9.7815   40.743   12.525   40.396   19.448   40.990   16.372   56.149   14.874   57.114   12.820 -0.9649124 19.63615 
1 1 1   -6  -32   21 f   42.718   10.874   22.758   10.675   14.749   15.440   30.092   14.775   37.361   13.732   48.685   12.996 -11.32403 18.90669 
1 1 1   -6  -32   22 o   42.996   14.822   22.437   17.715   22.437   17.715   0.0000   0.0000   42.996   14.822  ?   ?  0.000000 14.82218 
1 1 1   -6  -32   23 f   73.322   7.8304   64.413   12.958   70.370   20.682   60.564   16.626   74.308   12.590   69.786   10.736 4.522194 16.54630 
1 1 1   -6  -32   24 o   32.157   11.239   11.970   10.203   8.1197   16.167   14.518   13.153   33.048   13.493   35.414   12.724 -2.365746 18.54590 
1 1 1   -6  -32   25 o   23.774   9.4606   4.2377   7.7279  -2.1672   12.505   8.1954   9.8297   24.786   11.008   28.666   10.871 -3.879980 15.47112 
1 1 1   -6  -32   27 o   26.797   9.8472   7.8698   7.9389   6.2906   12.701   8.8823   10.170   28.895   11.896   28.990   11.043 -0.9424782E-01 16.23185 
1 1 1   -6  -32   28 o   47.411   9.7351   29.337   10.226   32.366   14.902   26.641   14.059   47.655   13.192   43.359   13.067 4.296196 18.56824 
1 1 1   -6  -32   29 o   19.384   8.7767  -2.8582   8.3821 -16.1897   14.140   4.3651   10.408   20.764   10.004   25.518   10.660 -4.753990 14.61910 
1 1 1   -6  -32   30 o   21.516   9.2772   1.2976   8.3198   23.942   14.946  -8.8689   10.015   39.817   13.619   18.600   8.8097 21.21704 16.21968 
1 1 1   -6  -32   31 o   30.174   12.632   9.5303   14.661   9.5303   14.661   0.0000   0.0000   30.174   12.632  ?   ?  0.000000 12.63156 
1 1 1   -6  -32   32 o   22.441   10.210  -1.9351   11.512  -1.9351   11.512   0.0000   0.0000   22.441   10.210  ?   ?  0.000000 10.21000 
1 1 1   -6  -31    1 o  128.528   6.7197  190.779   19.730  192.550   28.792  189.211   27.092  128.578   9.8427  127.555   9.3294 1.022987 13.56159 
1 1 1   -6  -31    2 o  181.320   6.9729  379.401   28.930  366.378   41.624  391.572   40.238  177.475   10.275  183.664   9.5900 -6.189514 14.05474 
1 1 1   -6  -31    3 o  305.632   8.7981  1080.86   61.579  989.816   88.046  1168.03   86.157  290.732   13.245  316.508   11.895 -25.77628 17.80276 
1 1 1   -6  -31    4 o  239.850   7.7092  664.601   42.333  652.367   60.637  676.234   59.128  236.600   11.211  241.065   10.726 -4.464523 15.51608 
1 1 1   -6  -31    5 o  243.859   10.743  692.346   59.907   0.0000   0.0000  692.346   59.907  ?   ?   243.859   10.743 0.000000 10.74250 
1 1 1   -6  -31    6 o   73.761   6.9758   63.290   11.655   72.064   18.445   57.459   15.038   78.069   10.578   69.758   9.6629 8.310921 14.32740 
1 1 1   -6  -31    7 o  112.617   6.4653  146.630   16.621  144.342   25.055  148.428   22.212  111.082   9.9442  112.929   8.6458 -1.846848 13.17714 
1 1 1   -6  -31    8 o  195.220   6.9660  440.244   31.125  500.650   44.912  384.425   43.173  207.534   9.4651  181.523   10.419 26.01018 14.07610 
1 1 1   -6  -31    9 o  284.315   8.3419  936.434   54.312  952.699   77.682  920.880   75.965  285.224   11.907  280.445   11.843 4.779449 16.79326 
1 1 1   -6  -31   10 o   84.757   6.5601   83.350   12.647   57.223   18.620  105.727   17.232   68.937   12.230   95.274   7.9625 -26.33696 14.59379 
1 1 1   -6  -31   11 o  128.106   9.4306  191.689   27.501  191.689   27.501   0.0000   0.0000  128.106   9.4306  ?   ?  0.000000 9.430603 
1 1 1   -6  -31   12 o  212.941   10.504  530.279   51.118  530.279   51.118   0.0000   0.0000  212.941   10.504  ?   ?  0.000000 10.50409 
1 1 1   -6  -31   13 o  340.634   9.3500  1350.76   72.943  1474.79  104.067  1230.97  102.271  353.537   12.862  322.195   13.879 31.34229 18.92225 
1 1 1   -6  -31   14 o  296.206   12.200  1034.15   82.663   0.0000   0.0000  1034.15   82.663  ?   ?   296.206   12.200 0.000000 12.19973 
1 1 1   -6  -31   15 o  128.940   6.7102  192.721   19.766  159.235   27.850  226.710   28.059  116.174   10.573  139.329   8.8301 -23.15517 13.77531 
1 1 1   -6  -31   16 o   20.645   9.7187 -12.5326   11.848   0.0000   0.0000 -12.5326   11.848  ?   ?    20.645   9.7187 0.000000 9.718661 
1 1 1   -6  -31   17 o  117.111   9.7198  161.569   25.860   0.0000   0.0000  161.569   25.860  ?   ?   117.111   9.7198 0.000000 9.719811 
1 1 1   -6  -31   18 o   79.579   7.0851   74.031   12.790   78.038   18.420   70.301   17.774   80.921   10.152   76.679   10.378 4.241905 14.51753 
1 1 1   -6  -31   19 o   68.573   7.5426   55.332   11.662   29.257   16.671   80.316   16.319   48.661   14.120   82.443   8.7688 -33.78178 16.62100 
1 1 1   -6  -31   20 o  116.817   6.9251  159.192   18.462  150.812   26.501  167.094   25.735  112.469   10.396  118.785   9.5307 -6.315811 14.10351 
1 1 1   -6  -31   21 o  103.267   7.3061  125.022   17.184  119.689   25.720  129.324   23.096   99.421   11.496  104.134   9.7896 -4.712402 15.09976 
1 1 1   -6  -31   22 o   89.344   7.3235   93.998   14.868   87.619   23.401   98.316   19.254   84.149   12.511   90.624   9.4043 -6.475044 15.65124 
1 1 1   -6  -31   23 o   67.912   12.270   57.889   18.400   57.889   18.400   0.0000   0.0000   67.912   12.270  ?   ?  0.000000 12.27009 
1 1 1   -6  -31   24 o   53.211   8.8819   34.628   10.453   25.592   15.953   41.425   13.836   44.662   14.005   57.498   10.896 -12.83619 17.74433 
1 1 1   -6  -31   25 o   86.520   7.3394   89.325   14.420   78.325   20.556   99.984   20.234   78.621   11.766   90.137   9.9579 -11.51601 15.41433 
1 1 1   -6  -31   26 o   16.680   7.8647  -7.9105   7.8151   5.1833   14.657 -13.1120   9.2378   30.282   12.650   16.744   8.0718 13.53847 15.00595 
1 1 1   -6  -31   27 o   88.444   10.253   98.688   20.404   0.0000   0.0000   98.688   20.404  ?   ?    88.444   10.253 0.000000 10.25315 
1 1 1   -6  -31   28 o   19.495   8.7539  -2.5827   8.1417   15.242   11.831 -18.6182   11.221   34.697   12.105   17.439   8.5183 17.25848 14.80160 
1 1 1   -6  -31   29 o   56.496   8.2595   40.014   10.381   51.877   15.777   30.958   13.786   62.187   11.490   47.067   12.548 15.11969 17.01412 
1 1 1   -6  -31   30 o   22.601   9.3706   3.1536   7.9559   1.3859   14.387   3.9322   9.5486   26.997   11.907   24.571   10.233 2.425728 15.70023 
1 1 1   -6  -31   31 o   43.970   10.689   26.769   10.668   40.348   16.429   16.871   14.027   51.546   13.678   34.935   13.043 16.61018 18.90006 
1 1 1   -6  -31   32 o   30.520   12.084   11.436   12.548   11.436   12.548   0.0000   0.0000   30.520   12.084  ?   ?  0.000000 12.08408 
1 1 1   -6  -31   33 o   28.977   12.289   8.2290   14.169   8.2290   14.169   0.0000   0.0000   28.977   12.289  ?   ?  0.000000 12.28938 
1 1 1   -6  -30    1 o  192.970   10.215  432.002   45.028  432.002   45.028   0.0000   0.0000  192.970   10.215  ?   ?  0.000000 10.21502 
1 1 1   -6  -30    2 o  112.736   6.8040  146.823   17.502  161.342   24.636  132.027   24.870  117.836   9.1928  106.317   10.334 11.51799 13.83122 
1 1 1   -6  -30    3 o  138.424   6.6999  221.072   21.198  203.464   30.368  237.803   29.602  132.223   10.095  143.202   9.0638 -10.97897 13.56701 
1 1 1   -6  -30    4 o  152.548   6.5668  268.351   22.911  266.027   33.823  270.322   31.145  151.327   9.8025  152.719   8.9349 -1.392639 13.26359 
1 1 1   -6  -30    5 o  143.086   6.4717  236.148   21.173  242.761   31.537  230.720   28.570  144.551   9.5708  141.038   8.8815 3.512955 13.05685 
1 1 1   -6  -30    6 o  231.349   10.433  621.778   55.189   0.0000   0.0000  621.778   55.189  ?   ?   231.349   10.433 0.000000 10.43280 
1 1 1   -6  -30    7 o  112.821   6.3088  146.990   16.252  146.023   23.785  147.837   22.257  111.951   9.3534  112.775   8.6757 -0.8244781 12.75754 
1 1 1   -6  -30    8 o  242.234   7.6553  677.803   42.457  647.891   60.841  706.198   59.278  235.754   11.290  246.425   10.517 -10.67070 15.42989 
1 1 1   -6  -30    9 o  138.868   6.4125  222.623   20.359  248.700   29.545  199.044   28.094  146.339   8.8481  130.736   9.4375 15.60361 12.93659 
1 1 1   -6  -30   10 o  172.443   9.7613  346.115   38.430  346.115   38.430   0.0000   0.0000  172.443   9.7613  ?   ?  0.000000 9.761280 
1 1 1   -6  -30   11 o  269.221   8.0811  838.935   49.818  851.380   71.318  827.075   69.620  269.852   11.555  266.016   11.443 3.836060 16.26252 
1 1 1   -6  -30   12 f  187.821   6.9262  407.691   29.771  400.728   42.784  414.228   41.452  185.352   10.107  188.610   9.6188 -3.257675 13.95267 
1 1 1   -6  -30   14 f   93.423   9.7184  102.604   20.510  102.604   20.510   0.0000   0.0000   93.423   9.7184  ?   ?  0.000000 9.718401 
1 1 1   -6  -30   15 o   69.376   7.1617   56.223   11.227   70.075   16.620   44.599   15.225   77.018   9.6225   60.794   11.342 16.22392 14.87365 
1 1 1   -6  -30   16 o  103.627   6.8581  124.663   16.200  101.820   22.654  148.570   23.176   92.674   10.870  112.672   9.0488 -19.99836 14.14322 
1 1 1   -6  -30   17 o  214.066   10.469  537.633   51.217   0.0000   0.0000  537.633   51.217  ?   ?   214.066   10.469 0.000000 10.46861 
1 1 1   -6  -30   18 o   78.482   10.881   73.629   19.051   0.0000   0.0000   73.629   19.051  ?   ?    78.482   10.881 0.000000 10.88092 
1 1 1   -6  -30   19 o   83.617   6.9558   81.582   13.213   78.694   18.986   84.293   18.399   81.223   10.438   84.321   9.6944 -3.098778 14.24520 
1 1 1   -6  -30   20 o  127.187   6.6498  187.965   19.322  167.541   26.716  210.365   27.978  119.077   9.8755  133.775   9.1786 -14.69823 13.48230 
1 1 1   -6  -30   21 o  138.640   7.0502  223.952   22.334  253.945   32.900  198.319   30.416  146.552   9.8501  129.223   10.354 17.32849 14.29076 
1 1 1   -6  -30   22 o   82.410   8.0475   80.173   15.010   92.326   22.810   70.892   19.934   87.170   11.711   76.183   11.795 10.98734 16.62092 
1 1 1   -6  -30   23 o   59.111   9.1565   42.170   12.007   52.744   17.316   32.379   16.663   65.214   12.026   50.505   13.938 14.70845 18.40843 
1 1 1   -6  -30   24 o  134.116   9.9706  216.220   30.436  216.220   30.436   0.0000   0.0000  134.116   9.9706  ?   ?  0.000000 9.970644 
1 1 1   -6  -30   25 o   46.681   12.172   27.885   13.158   0.0000   0.0000   27.885   13.158  ?   ?    46.681   12.172 0.000000 12.17227 
1 1 1   -6  -30   26 o   44.773   10.936   25.585   11.127   16.126   17.200   32.393   14.592   38.257   14.409   49.781   12.736 -11.52441 19.23077 
1 1 1   -6  -30   27 o   50.156   10.432   32.036   11.603   56.004   18.186   15.577   15.070   65.468   12.574   36.722   13.554 28.74669 18.48857 
1 1 1   -6  -30   28 o   34.313   11.747   14.584   11.120   0.0000   0.0000   14.584   11.120  ?   ?    34.313   11.747 0.000000 11.74652 
1 1 1   -6  -30   29 o   34.192   10.621   15.106   9.1983   16.564   16.100   14.400   11.207   36.832   13.926   33.889   11.784 2.942898 18.24261 
1 1 1   -6  -30   30 o   40.542   10.885   22.087   10.329   22.281   16.189   21.954   13.414   40.019   14.144   39.812   12.883 0.2073593 19.13171 
1 1 1   -6  -30   31 o   62.281   8.8209   49.615   12.242   66.055   18.660   37.190   16.222   68.957   12.253   50.121   13.720 18.83564 18.39480 
1 1 1   -6  -30   32 o   27.573   10.298   8.9939   8.7467   3.2854   12.645   14.231   12.112   26.303   11.389   32.771   12.142 -6.468206 16.64727 
1 1 1   -6  -30   33 o   30.830   12.806   10.493   14.899   10.493   14.899   0.0000   0.0000   30.830   12.806  ?   ?  0.000000 12.80636 
1 1 1   -6  -30   34 o   86.786   11.059  106.189   21.502  106.189   21.502   0.0000   0.0000   86.786   11.059  ?   ?  0.000000 11.05866 
1 1 1   -6  -29    1 f  153.058   6.7031  269.945   23.463  271.684   33.757  268.321   32.633  153.117   9.6664  152.209   9.3982 0.9089661 13.48207 
1 1 1   -6  -29    2 o  187.569   10.248  407.714   43.898  407.714   43.898   0.0000   0.0000  187.569   10.248  ?   ?  0.000000 10.24792 
1 1 1   -6  -29    3 o  176.059   6.7743  357.104   27.290  362.793   39.968  352.134   37.354  176.954   9.8920  174.422   9.3763 2.531570 13.62963 
1 1 1   -6  -29    4 o  335.713   9.2239  1301.74   70.920  1342.94  101.533  1262.50   99.103  339.695   13.063  329.314   13.154 10.38025 18.53795 
1 1 1   -6  -29    5 o  299.436   8.5924  1034.96   58.921  988.767   84.249  1079.18   82.434  291.487   12.638  304.829   11.819 -13.34232 17.30331 
1 1 1   -6  -29    6 o  209.332   7.1673  505.124   34.344  476.358   49.384  532.067   47.793  202.576   10.672  214.340   9.7522 -11.76457 14.45662 
1 1 1   -6  -29    7 o  144.736   8.9559  242.806   29.570   0.0000   0.0000  242.806   29.570  ?   ?   144.736   8.9559 0.000000 8.955920 
1 1 1   -6  -29    8 o   62.517   9.6784   46.243   13.423   0.0000   0.0000   46.243   13.423  ?   ?    62.517   9.6784 0.000000 9.678437 
1 1 1   -6  -29    9 o   46.184   12.034   25.731   12.868   25.731   12.868   0.0000   0.0000   46.184   12.034  ?   ?  0.000000 12.03432 
1 1 1   -6  -29   10 o  181.029   6.8075  378.092   28.201  410.153   40.641  348.320   39.164  188.001   9.4603  173.107   9.9103 14.89383 13.70079 
1 1 1   -6  -29   11 o  152.236   6.4448  267.419   22.441  263.330   32.331  271.220   31.174  150.500   9.4180  152.853   8.9354 -2.352646 12.98232 
1 1 1   -6  -29   12 o  256.421   11.127  766.871   65.251   0.0000   0.0000  766.871   65.251  ?   ?   256.421   11.127 0.000000 11.12673 
1 1 1   -6  -29   13 o  247.833   7.7535  710.404   43.997  731.744   62.926  689.994   61.539  250.406   10.989  243.111   11.071 7.294601 15.59867 
1 1 1   -6  -29   14 o  144.688   9.2999  243.897   30.684  243.897   30.684   0.0000   0.0000  144.688   9.2999  ?   ?  0.000000 9.299925 
1 1 1   -6  -29   15 o   92.893   9.1761  101.114   19.286  101.114   19.286   0.0000   0.0000   92.893   9.1761  ?   ?  0.000000 9.176064 
1 1 1   -6  -29   16 o  156.139   6.5821  281.894   23.507  329.997   34.132  238.489   32.422  168.380   8.8738  142.768   9.9689 25.61133 13.34630 
1 1 1   -6  -29   17 o  212.398   7.3410  522.482   35.691  479.905   50.580  564.705   50.369  202.269   10.949  219.858   10.020 -17.58853 14.84176 
1 1 1   -6  -29   18 f  189.385   7.0721  415.488   30.650  416.099   43.436  414.882   43.256  188.503   10.088  188.237   10.061 0.2657013 14.24738 
1 1 1   -6  -29   19 o  118.681   9.2890  165.201   25.071   0.0000   0.0000  165.201   25.071  ?   ?   118.681   9.2890 0.000000 9.288980 
1 1 1   -6  -29   20 o  177.383   6.9612  365.078   28.252  394.375   40.002  335.921   39.907  183.409   9.5469  168.897   10.357 14.51164 14.08552 
1 1 1   -6  -29   21 o   73.725   7.2820   63.687   12.147   43.607   17.481   82.431   16.890   59.366   13.188   83.548   8.9583 -24.18230 15.94288 
1 1 1   -6  -29   22 o  140.308   7.0143  229.178   22.490  194.010   32.971  259.779   30.756  127.436   11.407  148.654   9.0682 -21.21765 14.57199 
1 1 1   -6  -29   23 o  112.968   6.8118  148.906   17.559  158.028   25.791  141.024   23.972  115.306   9.8514  108.943   9.7000 6.362732 13.82538 
1 1 1   -6  -29   24 o   52.432   9.9545   33.608   11.527   41.638   16.435   25.830   16.173   57.582   12.783   45.624   14.069 11.95767 19.00906 
1 1 1   -6  -29   26 o   49.852   14.744   32.520   18.028   32.520   18.028   0.0000   0.0000   49.852   14.744  ?   ?  0.000000 14.74391 
1 1 1   -6  -29   27 o  117.197   6.7109  162.277   17.955  151.484   26.220  171.807   24.638  110.915   10.434  119.146   9.0889 -8.230392 13.83784 
1 1 1   -6  -29   28 o   36.994   10.712   17.439   9.6046   38.146   13.869  -1.6411   13.313   54.343   11.493   25.871   11.430 28.47153 16.20919 
1 1 1   -6  -29   29 o   22.145   10.057  -4.5887   11.104   0.0000   0.0000  -4.5887   11.104  ?   ?    22.145   10.057 0.000000 10.05656 
1 1 1   -6  -29   30 o   39.052   11.081   20.207   10.379   32.220   16.473   12.300   13.365   47.703   14.090   33.115   12.648 14.58809 18.93419 
1 1 1   -6  -29   31 o   60.495   8.3038   45.814   11.212   42.296   16.064   49.156   15.657   54.923   12.968   60.325   11.744 -5.401459 17.49536 
1 1 1   -6  -29   32 o   39.544   14.024   22.652   15.926   22.652   15.926   0.0000   0.0000   39.544   14.024  ?   ?  0.000000 14.02384 
1 1 1   -6  -29   33 o   36.845   10.899   18.959   9.8507   14.570   15.647   21.841   12.679   33.799   13.458   38.670   12.526 -4.871723 18.38502 
1 1 1   -6  -29   34 f   65.080   8.7047   55.307   12.661   63.574   19.204   48.950   16.840   64.867   13.359   56.838   13.181 8.029217 18.76709 
1 1 1   -6  -28    1 o  238.593   7.6454  655.627   41.763  649.280   59.913  661.625   58.247  236.817   11.066  239.150   10.651 -2.332611 15.35941 
1 1 1   -6  -28    2 f  173.727   6.7270  347.487   26.740  389.877   39.206  310.614   36.565  183.668   9.3421  163.816   9.7813 19.85262 13.52589 
1 1 1   -6  -28    3 o  293.674   12.243  1000.26   82.244  1000.26   82.244   0.0000   0.0000  293.674   12.243  ?   ?  0.000000 12.24308 
1 1 1   -6  -28    4 o  196.034   10.266  444.915   45.975  444.915   45.975   0.0000   0.0000  196.034   10.266  ?   ?  0.000000 10.26623 
1 1 1   -6  -28    5 o  229.428   7.4321  606.374   39.037  593.722   56.040  618.302   54.410  226.383   10.830  231.148   10.294 -4.765732 14.94155 
1 1 1   -6  -28    6 o  358.020   9.6273  1480.49   78.943  1479.44  112.544  1481.50  110.762  356.467   13.798  356.809   13.566 -0.3412781 19.35013 
1 1 1   -6  -28    7 o   92.946   6.2539   99.772   13.248   92.924   19.013  106.235   18.470   89.240   9.4363   95.628   8.5141 -6.387459 12.70955 
1 1 1   -6  -28    9 o  239.264   10.661  663.960   58.329   0.0000   0.0000  663.960   58.329  ?   ?   239.264   10.661 0.000000 10.66103 
1 1 1   -6  -28   10 f   61.977   7.1623   44.820   9.9892   45.947   14.990   43.921   13.397   62.082   10.932   60.854   9.9468 1.228260 14.77999 
1 1 1   -6  -28   11 o   16.202   7.3803  -3.8645   6.0379   0.0000   0.0000  -3.8645   6.0379  ?   ?    16.202   7.3803 0.000000 7.380344 
1 1 1   -6  -28   12 o   58.711   7.1255   40.301   9.3943   43.676   14.679   37.960   12.226   60.428   11.001   56.466   9.8002 3.961258 14.73344 
1 1 1   -6  -28   13 o  126.912   6.2689  185.910   18.182  181.705   26.255  189.783   25.204  124.956   9.2307  127.833   8.6514 -2.876465 12.65124 
1 1 1   -6  -28   14 o  116.581   6.3069  157.021   16.793  135.572   23.943  177.788   23.559  107.672   9.8077  123.722   8.3553 -16.04976 12.88421 
1 1 1   -6  -28   15 o   72.730   9.6248   62.415   15.654   62.415   15.654   0.0000   0.0000   72.730   9.6248  ?   ?  0.000000 9.624821 
1 1 1   -6  -28   16 o  133.256   9.3826  207.115   28.479  207.115   28.479   0.0000   0.0000  133.256   9.3826  ?   ?  0.000000 9.382554 
1 1 1   -6  -28   17 o  274.036   8.1771  870.475   51.312  884.748   73.252  856.724   71.900  274.704   11.658  270.327   11.629 4.377930 16.46703 
1 1 1   -6  -28   18 o  152.914   9.5964  273.111   33.470   0.0000   0.0000  273.111   33.470  ?   ?   152.914   9.5964 0.000000 9.596358 
1 1 1   -6  -28   19 o   72.817   7.2129   61.919   11.882   68.845   17.177   55.565   16.454   76.191   10.082   68.114   10.905 8.076904 14.85150 
1 1 1   -6  -28   20 o   51.172   13.339   32.179   15.805   0.0000   0.0000   32.179   15.805  ?   ?    51.172   13.339 0.000000 13.33889 
1 1 1   -6  -28   21 o   23.394   9.4703   2.8125   7.8850  -4.1600   11.500   8.9993   10.832   23.582   10.509   30.999   11.483 -7.417322 15.56619 
1 1 1   -6  -28   22 o  102.998   6.9357  123.506   16.281  110.295   22.746  137.384   23.314   96.343   10.467  107.947   9.5185 -11.60382 14.14774 
1 1 1   -6  -28   23 o  113.801   6.9837  150.868   18.131  120.272   25.867  180.422   25.422  100.150   11.474  123.852   9.0156 -23.70189 14.59188 
1 1 1   -6  -28   24 o   87.010   7.0895   88.656   14.019   69.037   20.912  104.668   18.892   74.938   12.621   94.056   8.8664 -19.11822 15.42413 
1 1 1   -6  -28   25 f  102.732   6.8122  123.469   15.953  110.051   23.461  135.010   21.757   95.451   10.918  106.672   8.9804 -11.22038 14.13664 
1 1 1   -6  -28   26 o   85.394   10.803   88.876   20.676   88.876   20.676   0.0000   0.0000   85.394   10.803  ?   ?  0.000000 10.80315 
1 1 1   -6  -28   27 o   42.173   13.669   22.228   15.097   22.228   15.097   0.0000   0.0000   42.173   13.669  ?   ?  0.000000 13.66874 
1 1 1   -6  -28   28 o   36.733   11.278   16.888   10.408   1.2787   16.510   27.181   13.407   30.128   13.030   45.761   12.451 -15.63350 18.02240 
1 1 1   -6  -28   29 o   29.061   10.956   8.5064   9.9496   16.896   15.695   2.8693   12.865   37.822   13.854   27.690   11.725 10.13276 18.15015 
1 1 1   -6  -28   30 o   58.368   12.216   45.127   15.821   0.0000   0.0000   45.127   15.821  ?   ?    58.368   12.216 0.000000 12.21641 
1 1 1   -6  -28   31 o   49.683   10.189   32.028   11.216   47.016   17.545   21.672   14.584   58.228   13.420   40.029   13.455 18.19899 19.00320 
1 1 1   -6  -28   32 o   65.227   8.3972   53.314   12.265   40.071   18.588   63.526   16.323   51.833   14.870   69.671   10.550 -17.83828 18.23223 
1 1 1   -6  -28   33 o   45.707   9.6945   27.656   9.8428   18.527   14.040   36.478   13.802   36.603   13.147   50.969   12.011 -14.36689 17.80713 
1 1 1   -6  -28   34 o   31.499   12.045   12.516   12.130   0.0000   0.0000   12.516   12.130  ?   ?    31.499   12.045 0.000000 12.04527 
1 1 1   -6  -28   35 o   61.156   8.1855   48.221   11.188   35.486   17.903   56.381   14.331   46.205   14.877   64.526   10.012 -18.32087 17.93274 
1 1 1   -6  -28   36 o   22.347   10.431  -5.8574   13.167  -5.8574   13.167   0.0000   0.0000   22.347   10.431  ?   ?  0.000000 10.43124 
1 1 1   -6  -27    1 o  138.934   6.5256  222.242   20.726  225.008   31.258  220.071   27.688  139.406   9.8442  138.001   8.7978 1.405167 13.20259 
1 1 1   -6  -27    2 o  483.527   12.046  2701.13  133.526  2774.33  190.098  2629.84  187.595  487.841   17.024  474.840   17.262 13.00034 24.24478 
1 1 1   -6  -27    3 o  102.933   6.4399  122.201   15.120  141.070   22.998  107.838   20.066  110.301   9.1784   96.334   9.1978 13.96698 12.99393 
1 1 1   -6  -27    4 o  515.756   18.315  3112.52  216.200  3112.52  216.200   0.0000   0.0000  515.756   18.315  ?   ?  0.000000 18.31481 
1 1 1   -6  -27    5 o  389.996   14.665  1768.67  130.874  1768.67  130.874   0.0000   0.0000  389.996   14.665  ?   ?  0.000000 14.66451 
1 1 1   -6  -27    6 o  134.836   6.3592  209.392   19.601  219.431   28.449  200.320   27.045  137.706   9.0623  131.552   9.0224 6.154343 12.78782 
1 1 1   -6  -27    7 o  181.589   9.8423  381.524   40.819  381.524   40.819   0.0000   0.0000  181.589   9.8423  ?   ?  0.000000 9.842303 
1 1 1   -6  -27    8 o   54.709   7.2101   35.023   8.8229   35.690   12.551   34.371   12.405   54.704   10.388   53.648   10.462 1.056129 14.74367 
1 1 1   -6  -27    9 o  114.435   8.7501  151.830   22.780   0.0000   0.0000  151.830   22.780  ?   ?   114.435   8.7501 0.000000 8.750072 
1 1 1   -6  -27   10 o  127.070   8.8204  187.107   25.535   0.0000   0.0000  187.107   25.535  ?   ?   127.070   8.8204 0.000000 8.820442 
1 1 1   -6  -27   11 o  239.863   7.5731  663.339   41.590  709.819   59.630  619.308   58.038  247.466   10.535  231.006   10.991 16.46042 15.22474 
1 1 1   -6  -27   12 o   77.863   6.6511   70.277   11.758   68.940   17.276   71.431   16.049   76.555   10.090   78.123   9.1335 -1.568634 13.60961 
1 1 1   -6  -27   13 o   92.170   8.8893   99.037   18.550   0.0000   0.0000   99.037   18.550  ?   ?    92.170   8.8893 0.000000 8.889289 
1 1 1   -6  -27   14 o  139.444   6.3815  224.334   20.345  220.854   29.052  227.682   28.501  137.865   9.2459  140.053   8.9235 -2.188202 12.84971 
1 1 1   -6  -27   15 o   32.764   8.8116   12.839   6.7615   22.774   10.201   5.0537   9.0302   43.441   10.385   26.504   10.324 16.93644 14.64294 
1 1 1   -6  -27   16 o   92.930   9.6132  101.194   20.184  101.194   20.184   0.0000   0.0000   92.930   9.6132  ?   ?  0.000000 9.613197 
1 1 1   -6  -27   17 o  213.715   10.450  532.692   51.044  532.692   51.044   0.0000   0.0000  213.715   10.450  ?   ?  0.000000 10.45022 
1 1 1   -6  -27   18 o   80.150   6.5249   74.583   11.885   79.661   16.857   69.563   16.759   82.380   9.0763   76.773   9.7415 5.607849 13.31455 
1 1 1   -6  -27   19 o  101.544   6.5851  119.496   15.246  119.005   21.840  119.964   21.294  100.725   9.5734  101.202   9.2815 -0.4768143 13.33408 
1 1 1   -6  -27   20 o  108.910   6.7398  137.527   16.745   90.028   22.843  192.690   24.617   86.867   11.774  128.618   8.3950 -41.75109 14.46031 
1 1 1   -6  -27   21 o   80.844   10.770   77.790   19.465   0.0000   0.0000   77.790   19.465  ?   ?    80.844   10.770 0.000000 10.77047 
1 1 1   -6  -27   22 o  126.006   6.5553  184.097   18.871  188.386   27.016  180.010   26.370  126.725   9.3658  123.864   9.3560 2.860939 13.23826 
1 1 1   -6  -27   23 o  148.813   6.7838  257.027   23.082  220.625   32.456  294.281   32.833  136.673   10.438  158.497   9.0743 -21.82422 13.83074 
1 1 1   -6  -27   24 o   63.793   9.2584   48.584   13.145   28.035   20.161   63.778   17.336   48.407   15.804   72.833   10.702 -24.42600 19.08622 
1 1 1   -6  -27   25 o  134.937   6.9686  212.279   21.483  176.918   31.436  243.267   29.428  121.410   11.429  143.696   8.9781 -22.28642 14.53375 
1 1 1   -6  -27   26 o  141.456   6.9976  233.853   22.621  249.432   33.025  220.081   31.050  144.669   10.020  135.842   10.042 8.827591 14.18552 
1 1 1   -6  -27   27 o  120.886   10.465  176.408   28.716  176.408   28.716   0.0000   0.0000  120.886   10.465  ?   ?  0.000000 10.46509 
1 1 1   -6  -27   28 o   55.281   14.547   40.232   18.682   40.232   18.682   0.0000   0.0000   55.281   14.547  ?   ?  0.000000 14.54742 
1 1 1   -6  -27   29 o   72.948   7.7490   63.879   12.761   68.186   18.220   59.732   17.877   73.729   11.126   68.565   11.799 5.163589 16.21736 
1 1 1   -6  -27   30 o  106.213   7.0876  134.572   17.159  118.760   25.342  147.956   23.316   96.605   11.680  109.843   9.3482 -13.23826 14.96036 
1 1 1   -6  -27   32 f   84.875   7.2386   87.391   13.950   86.119   19.974   88.603   19.491   81.477   10.973   83.078   10.466 -1.600868 15.16342 
1 1 1   -6  -27   33 o   42.608   12.709   25.567   13.351   0.0000   0.0000   25.567   13.351  ?   ?    42.608   12.709 0.000000 12.70947 
1 1 1   -6  -27   34 o   35.073   9.9236   16.506   8.3354   18.584   12.831   14.989   10.964   36.505   12.613   33.504   11.655 3.000202 17.17371 
1 1 1   -6  -27   35 o   17.643   8.2053  -5.2555   8.0276  -1.4188   12.992  -7.6250   10.210   24.341   10.983   19.247   9.0485 5.093935 14.23014 
1 1 1   -6  -27   36 o   24.875   11.207  -0.4817   13.470  -0.4817   13.470   0.0000   0.0000   24.875   11.207  ?   ?  0.000000 11.20693 
1 1 1   -6  -27   37 o   27.482   11.349   7.8500   11.608   7.8500   11.608   0.0000   0.0000   27.482   11.349  ?   ?  0.000000 11.34936 
1 1 1   -6  -26    1 o  764.286   18.089  6790.77  316.934  6609.36  449.499  6970.10  446.936  747.802   26.261  768.710   25.397 -20.90796 36.53304 
1 1 1   -6  -26    2 o  284.500   8.3269  931.420   54.250  916.950   77.920  945.033   75.575  281.664   12.096  286.056   11.548 -4.392273 16.72334 
1 1 1   -6  -26    3 o  277.895   8.1762  888.678   52.031  897.174   74.600  880.631   72.605  278.649   11.704  276.103   11.496 2.546417 16.40589 
1 1 1   -6  -26    4 o  556.993   13.603  3587.79  173.698  3480.18  246.699  3693.59  244.607  545.570   19.758  562.484   18.997 -16.91431 27.40896 
1 1 1   -6  -26    5 o  129.857   9.2943  195.109   27.485  195.109   27.485   0.0000   0.0000  129.857   9.2943  ?   ?  0.000000 9.294301 
1 1 1   -6  -26    6 o   92.888   9.4151  100.368   19.772  100.368   19.772   0.0000   0.0000   92.888   9.4151  ?   ?  0.000000 9.415074 
1 1 1   -6  -26    7 o   61.717   10.802   45.208   14.726   45.208   14.726   0.0000   0.0000   61.717   10.802  ?   ?  0.000000 10.80184 
1 1 1   -6  -26    8 o   62.727   6.8646   45.764   9.7102   52.442   15.085   41.040   12.689   66.683   10.191   58.904   9.7366 7.778996 14.09442 
1 1 1   -6  -26    9 o  301.801   12.104  1055.53   83.573   0.0000   0.0000  1055.53   83.573  ?   ?   301.801   12.104 0.000000 12.10402 
1 1 1   -6  -26   10 o  240.139   10.634  667.427   58.397   0.0000   0.0000  667.427   58.397  ?   ?   240.139   10.634 0.000000 10.63417 
1 1 1   -6  -26   11 o  223.849   10.283  580.021   52.628   0.0000   0.0000  580.021   52.628  ?   ?   223.849   10.283 0.000000 10.28311 
1 1 1   -6  -26   12 o  271.144   8.0942  847.809   50.256  855.967   71.733  839.945   70.430  271.603   11.547  269.074   11.444 2.529205 16.25748 
1 1 1   -6  -26   13 o  109.618   6.3826  138.673   15.970  151.368   23.281  127.390   21.947  114.182   8.9660  104.644   9.2437 9.538094 12.87770 
1 1 1   -6  -26   14 o  164.233   6.6019  310.921   24.805  331.430   35.881  292.147   34.330  169.113   9.2910  158.707   9.4788 10.40599 13.27295 
1 1 1   -6  -26   15 o  128.646   6.4021  190.965   18.821  194.561   27.235  187.678   26.040  129.394   9.2422  127.120   8.9938 2.274437 12.89600 
1 1 1   -6  -26   16 o  373.125   9.9369  1614.64   84.922  1684.33  120.730  1546.39  119.474  378.985   13.920  362.831   14.392 16.15378 20.02257 
1 1 1   -6  -26   17 o  175.122   9.7872  356.755   39.135  356.755   39.135   0.0000   0.0000  175.122   9.7872  ?   ?  0.000000 9.787239 
1 1 1   -6  -26   18 o  323.095   12.954  1225.32   95.754  1225.32   95.754   0.0000   0.0000  323.095   12.954  ?   ?  0.000000 12.95413 
1 1 1   -6  -26   19 o  311.319   8.8271  1124.33   62.934  1180.83   89.516  1069.11   88.496  317.265   12.331  301.576   12.830 15.68903 17.79503 
1 1 1   -6  -26   20 o  182.859   6.8913  386.637   28.836  369.050   41.251  403.444   40.326  177.734   10.167  186.080   9.4846 -8.345993 13.90387 
1 1 1   -6  -26   21 o  134.378   6.6285  208.990   20.356  175.736   28.143  245.475   29.479  122.384   10.122  145.124   8.9038 -22.73964 13.48053 
1 1 1   -6  -26   22 o  129.322   9.5985  195.942   28.253   0.0000   0.0000  195.942   28.253  ?   ?   129.322   9.5985 0.000000 9.598464 
1 1 1   -6  -26   23 o   31.907   10.278   11.642   8.5440   3.7566   12.259   19.090   11.914   28.660   11.731   39.985   12.025 -11.32482 16.79914 
1 1 1   -6  -26   24 o   56.329   8.2854   37.679   10.380   31.711   14.921   43.275   14.448   50.705   12.829   59.774   10.947 -9.069035 16.86479 
1 1 1   -6  -26   25 o   90.354   7.3544   95.462   15.102   99.080   23.607   92.955   19.648   90.773   11.610   88.463   9.8555 2.309853 15.22910 
1 1 1   -6  -26   26 f  195.970   7.2693  447.730   32.601  480.633   47.452  418.316   44.865  201.359   10.314  187.726   10.467 13.63234 14.69471 
1 1 1   -6  -26   27 o   41.684   10.696   21.494   10.271   10.126   17.912   27.064   12.538   36.255   14.411   46.583   11.745 -10.32727 18.59109 
1 1 1   -6  -26   28 o   87.281   10.636   92.709   20.843   92.709   20.843   0.0000   0.0000   87.281   10.636  ?   ?  0.000000 10.63635 
1 1 1   -6  -26   29 o   42.477   14.516   22.218   16.979   22.218   16.979   0.0000   0.0000   42.477   14.516  ?   ?  0.000000 14.51568 
1 1 1   -6  -26   30 o   32.218   13.260   6.8250   15.774   6.8250   15.774   0.0000   0.0000   32.218   13.260  ?   ?  0.000000 13.26032 
1 1 1   -6  -26   31 o   62.765   8.2185   48.101   11.541   65.980   16.596   31.357   16.061   72.521   10.270   48.142   13.826 24.37879 17.22260 
1 1 1   -6  -26   32 o   67.686   11.477   59.620   17.172   0.0000   0.0000   59.620   17.172  ?   ?    67.686   11.477 0.000000 11.47653 
1 1 1   -6  -26   33 o   28.538   10.023   9.6339   8.1192   22.492   12.746   0.8545   10.532   40.629   12.483   24.008   10.395 16.62174 16.24412 
1 1 1   -6  -26   34 o   89.012   7.3067   97.145   14.778   98.944   21.937   95.649   19.998   86.045   11.401   85.576   10.407 0.4684143 15.43704 
1 1 1   -6  -26   35 o   22.963   9.5602   3.2793   8.3296 -11.1974   13.611   11.946   10.532   21.603   10.243   30.855   11.341 -9.252518 15.28243 
1 1 1   -6  -26   36 o   30.211   10.786   11.886   9.4357   17.112   12.050   3.6027   15.170   34.813   12.211   27.969   12.285 6.843721 17.32182 
1 1 1   -6  -26   37 o   13.253   6.5712 -16.0013   7.5562 -18.8909   12.218 -14.2116   9.6156   17.906   8.7764   16.317   7.9517 1.588987 11.84298 
1 1 1   -6  -26   38 o   30.048   12.704   10.369   15.061   10.369   15.061   0.0000   0.0000   30.048   12.704  ?   ?  0.000000 12.70364 
1 1 1   -6  -25    1 o  350.996   9.4654  1417.50   76.093  1435.61  108.932  1400.25  106.337  352.544   13.503  348.200   13.346 4.344025 18.98604 
1 1 1   -6  -25    2 o  532.302   13.019  3267.34  158.872  3301.02  225.857  3234.36  223.519  533.103   18.509  527.687   18.506 5.415527 26.17352 
1 1 1   -6  -25    3 o   94.719   6.3220  103.445   13.649  107.613   20.180   99.930   18.531   96.303   9.2544   92.824   8.8139 3.478447 12.78001 
1 1 1   -6  -25    4 o  187.618   6.8488  404.746   29.407  426.731   42.541  384.625   40.697  192.360   9.6782  182.589   9.7582 9.771332 13.74368 
1 1 1   -6  -25    5 o  245.158   11.035  693.720   61.862  693.720   61.862   0.0000   0.0000  245.158   11.035  ?   ?  0.000000 11.03548 
1 1 1   -6  -25    6 o  304.244   12.347  1069.76   85.935  1069.76   85.935   0.0000   0.0000  304.244   12.347  ?   ?  0.000000 12.34675 
1 1 1   -6  -25    7 o  173.984   9.6984  349.557   38.529  349.557   38.529   0.0000   0.0000  173.984   9.6984  ?   ?  0.000000 9.698401 
1 1 1   -6  -25    8 o  107.597   8.7228  134.071   21.331   0.0000   0.0000  134.071   21.331  ?   ?   107.597   8.7228 0.000000 8.722779 
1 1 1   -6  -25    9 o  244.802   7.6583  689.753   42.925  702.314   61.449  677.783   59.988  246.506   10.901  242.167   10.833 4.339111 15.36834 
1 1 1   -6  -25   10 o   98.742   6.3714  112.484   14.345   97.991   20.914  125.360   19.714   91.640   10.124  104.039   8.3352 -12.39877 13.11371 
1 1 1   -6  -25   11 o   42.014   10.404   21.175   9.9677   0.0000   0.0000   21.175   9.9677  ?   ?    42.014   10.404 0.000000 10.40419 
1 1 1   -6  -25   12 o  220.129   10.259  560.634   51.630   0.0000   0.0000  560.634   51.630  ?   ?   220.129   10.259 0.000000 10.25935 
1 1 1   -6  -25   13 o  343.359   9.3457  1361.09   73.495  1419.59  104.592  1304.04  103.294  349.475   13.078  334.782   13.487 14.69254 18.78648 
1 1 1   -6  -25   14 o  368.786   9.8286  1572.13   83.019  1634.67  118.028  1510.89  116.795  374.549   13.770  359.890   14.184 14.65842 19.76843 
1 1 1   -6  -25   15 o  134.551   6.4259  208.732   19.763  236.833   28.580  182.980   27.360  142.999   8.7602  125.486   9.5833 17.51314 12.98384 
1 1 1   -6  -25   16 o  152.650   6.5563  268.708   22.890  277.336   32.951  260.661   31.821  154.615   9.3400  149.885   9.3068 4.730469 13.18527 
1 1 1   -6  -25   17 o  357.179   9.6505  1478.08   78.947  1402.94  112.019  1552.22  111.281  345.855   14.158  364.275   13.348 -18.41946 19.45867 
1 1 1   -6  -25   18 o  248.525   11.146  719.843   63.340  719.843   63.340   0.0000   0.0000  248.525   11.146  ?   ?  0.000000 11.14590 
1 1 1   -6  -25   19 o   49.693   11.113   29.864   12.343   29.864   12.343   0.0000   0.0000   49.693   11.113  ?   ?  0.000000 11.11347 
1 1 1   -6  -25   20 o  142.854   6.5166  235.798   21.285  248.103   30.627  224.301   29.602  145.974   9.1990  138.728   9.3628 7.246170 13.12568 
1 1 1   -6  -25   21 o  113.475   6.4750  149.011   16.774  171.795   24.260  128.141   23.218  121.409   8.7757  104.532   9.8034 16.87713 13.15745 
1 1 1   -6  -25   22 o  158.207   6.7378  289.536   24.381  258.465   34.023  322.335   34.955  148.619   10.045  166.301   9.2049 -17.68181 13.62480 
1 1 1   -6  -25   23 o  100.785   9.9952  119.621   22.789   0.0000   0.0000  119.621   22.789  ?   ?   100.785   9.9952 0.000000 9.995247 
1 1 1   -6  -25   24 o  146.698   9.6662  252.351   32.326   0.0000   0.0000  252.351   32.326  ?   ?   146.698   9.6662 0.000000 9.666184 
1 1 1   -6  -25   25 o   40.160   11.718   19.451   11.453   19.451   11.453   0.0000   0.0000   40.160   11.718  ?   ?  0.000000 11.71785 
1 1 1   -6  -25   26 o   62.203   9.3930   46.294   12.977   54.755   19.867   39.997   17.139   66.505   13.493   56.707   13.398 9.797844 19.01496 
1 1 1   -6  -25   27 o  184.717   7.1895  397.764   30.386  389.269   43.804  405.642   42.186  180.960   10.606  185.116   9.9777 -4.155624 14.56153 
1 1 1   -6  -25   28 o   25.348   10.124   4.1707   8.8826   0.4052   16.129   5.8098   10.642   30.070   12.941   28.206   11.141 1.864428 17.07577 
1 1 1   -6  -25   29 o   40.827   13.515   20.205   14.725   20.205   14.725   0.0000   0.0000   40.827   13.515  ?   ?  0.000000 13.51509 
1 1 1   -6  -25   30 o  132.685   10.291  214.501   31.058  214.501   31.058   0.0000   0.0000  132.685   10.291  ?   ?  0.000000 10.29091 
1 1 1   -6  -25   31 o   34.074   11.247   14.111   10.200   28.636   16.159   4.4906   13.151   46.502   14.008   28.962   12.031 17.54027 18.46547 
1 1 1   -6  -25   32 o   84.530   7.1635   85.668   13.751   89.661   21.178   82.758   18.080   83.889   11.300   81.506   9.8779 2.383026 15.00852 
1 1 1   -6  -25   33 o   59.083   12.008   46.332   15.708   0.0000   0.0000   46.332   15.708  ?   ?    59.083   12.008 0.000000 12.00763 
1 1 1   -6  -25   34 o   15.470   7.5894 -16.7213   9.2022   0.0000   0.0000 -16.7213   9.2022  ?   ?    15.470   7.5894 0.000000 7.589396 
1 1 1   -6  -25   35 f   27.168   10.205   8.1712   8.6154   0.4603   11.927   16.585   12.459   24.764   10.885   35.242   12.412 -10.47794 16.50879 
1 1 1   -6  -25   36 o   46.871   11.039   30.422   11.664   27.678   16.267   33.326   16.734   42.536   14.209   46.439   14.309 -3.902760 20.16501 
1 1 1   -6  -25   37 o   53.113   10.306   38.436   12.096   35.871   17.626   40.720   16.630   47.183   14.710   51.385   13.819 -4.202114 20.18277 
1 1 1   -6  -25   38 o   25.415   10.416   5.9727   9.6810   32.192   15.072 -12.4408   12.631   45.038   13.520   19.917   9.5596 25.12025 16.55851 
1 1 1   -6  -25   39 o   29.106   11.890   10.447   12.563   10.447   12.563   0.0000   0.0000   29.106   11.890  ?   ?  0.000000 11.89009 
1 1 1   -6  -24    1 f  749.747   25.123  6557.85  431.189   0.0000   0.0000  6557.85  431.189  ?   ?   749.747   25.123 0.000000 25.12273 
1 1 1   -6  -24    2 o   64.601   6.9600   48.452   10.145   64.548   15.299   35.819   13.554   74.399   9.1632   54.822   11.164 19.57780 14.44318 
1 1 1   -6  -24    3 o  460.950   11.626  2446.44  122.758  2301.89  174.662  2587.55  172.569  445.939   17.117  473.140   15.933 -27.20132 23.38489 
1 1 1   -6  -24    4 f  277.940   11.758  890.755   74.746  890.755   74.746   0.0000   0.0000  277.940   11.758  ?   ?  0.000000 11.75763 
1 1 1   -6  -24    5 o  482.580   11.994  2681.80  132.688  2726.23  188.662  2638.32  186.653  485.141   16.990  477.216   17.089 7.924561 24.09759 
1 1 1   -6  -24    6 o  358.521   9.5958  1479.09   78.796  1488.73  112.314  1469.75  110.575  358.970   13.673  356.697   13.547 2.273468 19.24792 
1 1 1   -6  -24    8 o  553.824   19.316  3573.52  244.868  3573.52  244.868   0.0000   0.0000  553.824   19.316  ?   ?  0.000000 19.31641 
1 1 1   -6  -24    9 o  186.201   6.7910  398.748   28.939  395.246   41.552  402.048   40.328  185.038   9.8309  186.676   9.4545 -1.638901 13.63940 
1 1 1   -6  -24   10 o  471.099   11.826  2562.86  127.621  2497.75  181.209  2626.94  179.767  463.205   17.094  475.286   16.524 -12.08109 23.77524 
1 1 1   -6  -24   11 o  538.060   13.158  3349.17  162.299  3503.74  230.268  3196.59  228.790  547.666   18.367  522.668   19.127 24.99823 26.51748 
1 1 1   -6  -24   12 o  364.235   13.770  1539.72  114.774   0.0000   0.0000  1539.72  114.774  ?   ?   364.235   13.770 0.000000 13.77040 
1 1 1   -6  -24   13 o  340.468   13.133  1345.41  102.315   0.0000   0.0000  1345.41  102.315  ?   ?   340.468   13.133 0.000000 13.13347 
1 1 1   -6  -24   14 o  179.589   6.7668  371.395   27.809  360.484   39.641  381.968   39.021  176.471   9.8378  181.745   9.3976 -5.274200 13.60511 
1 1 1   -6  -24   15 o  250.747   7.7569  724.687   44.535  685.226   63.335  763.281   62.635  243.033   11.400  256.717   10.666 -13.68451 15.61145 
1 1 1   -6  -24   16 o  227.628   7.4088  597.265   38.610  619.085   55.284  576.490   53.945  231.114   10.462  222.976   10.584 8.138016 14.88156 
1 1 1   -6  -24   17 o   77.709   6.7260   70.024   11.864   81.208   17.396   60.299   16.222   83.336   9.2622   71.488   10.186 11.84869 13.76775 
1 1 1   -6  -24   18 o  249.674   7.7482  719.696   44.294  709.084   62.919  730.123   62.368  246.878   11.146  250.607   10.882 -3.728943 15.57728 
1 1 1   -6  -24   19 o   88.506   6.5898   90.731   13.274   92.688   19.331   88.984   18.261   88.944   9.6342   87.198   9.2774 1.745613 13.37491 
1 1 1   -6  -24   21 o  242.420   7.6750  679.778   42.599  675.132   60.669  684.296   59.829  240.430   11.037  242.152   10.805 -1.722534 15.44514 
1 1 1   -6  -24   22 o  112.270   6.4573  145.852   16.549  146.862   23.860  144.915   22.973  112.081   9.3721  111.399   9.0744 0.6824646 13.04535 
1 1 1   -6  -24   23 o   28.300   10.321   7.6530   8.6961   15.892   11.328  -4.1713   13.570   37.116   11.822   25.974   11.505 11.14207 16.49620 
1 1 1   -6  -24   24 o   54.509   11.596   36.135   14.044   0.0000   0.0000   36.135   14.044  ?   ?    54.509   11.596 0.000000 11.59582 
1 1 1   -6  -24   25 o   56.030   11.660   38.261   14.488   0.0000   0.0000   38.261   14.488  ?   ?    56.030   11.660 0.000000 11.65971 
1 1 1   -6  -24   26 o   31.591   10.719   10.962   9.2556   17.669   12.416   2.5737   13.886   38.856   12.377   29.474   12.313 9.382223 17.45841 
1 1 1   -6  -24   27 o   50.313   10.153   30.798   11.306   30.897   16.236   30.704   15.753   49.884   13.754   49.735   13.482 0.1494026 19.25980 
1 1 1   -6  -24   28 o   63.874   14.170   51.377   20.205   51.377   20.205   0.0000   0.0000   63.874   14.170  ?   ?  0.000000 14.16968 
1 1 1   -6  -24   29 f   39.477   11.058   19.247   10.404   42.588   17.729   6.9871   12.849   57.910   13.590   30.800   12.218 27.10952 18.27446 
1 1 1   -6  -24   30 o   73.009   11.479   66.097   18.579   66.097   18.579   0.0000   0.0000   73.009   11.479  ?   ?  0.000000 11.47925 
1 1 1   -6  -24   32 o   66.822   7.6103   53.780   11.450   69.893   17.197   40.947   15.347   74.910   10.286   56.086   12.278 18.82366 16.01663 
1 1 1   -6  -24   33 o   46.168   10.352   27.398   10.685   27.967   16.501   26.988   14.021   45.322   14.248   44.863   12.928 0.4592400 19.23907 
1 1 1   -6  -24   34 o  111.493   10.506  158.120   26.536   0.0000   0.0000  158.120   26.536  ?   ?   111.493   10.506 0.000000 10.50586 
1 1 1   -6  -24   35 o   88.280   7.7033   95.773   15.434  113.975   21.803   77.491   21.851   93.991   10.287   74.736   13.238 19.25467 16.76484 
1 1 1   -6  -24   36 o   68.011   8.7952   58.961   13.392   63.901   18.847   53.924   19.032   67.468   12.650   60.543   13.993 6.925606 18.86368 
1 1 1   -6  -24   37 o   37.894   11.845   20.425   11.420   45.815   16.232  -4.4651   16.071   56.036   12.902   25.678   11.824 30.35823 17.50105 
1 1 1   -6  -24   38 o   38.964   11.407   21.788   10.837   27.467   16.294   17.284   14.512   41.665   14.220   34.965   13.221 6.700279 19.41660 
1 1 1   -6  -24   39 o   33.754   10.736   16.351   9.3448   20.160   13.191   12.513   13.240   36.204   12.770   30.986   12.366 5.218405 17.77600 
1 1 1   -6  -24   40 o   20.601   9.5458  -4.0147   10.714  -4.0147   10.714   0.0000   0.0000   20.601   9.5458  ?   ?  0.000000 9.545842 
1 1 1   -6  -23    1 o  525.502   18.186  3189.86  218.757   0.0000   0.0000  3189.86  218.757  ?   ?   525.502   18.186 0.000000 18.18631 
1 1 1   -6  -23    2 o  207.520   9.8694  495.721   46.817   0.0000   0.0000  495.721   46.817  ?   ?   207.520   9.8694 0.000000 9.869428 
1 1 1   -6  -23    3 o  545.370   18.971  3439.88  236.826  3439.88  236.826   0.0000   0.0000  545.370   18.971  ?   ?  0.000000 18.97149 
1 1 1   -6  -23    4 o   68.086   6.8868   53.736   10.602   35.045   15.887   68.742   14.235   54.112   12.975   76.949   8.1954 -22.83765 15.34644 
1 1 1   -6  -23    5 o  394.014   10.305  1785.41   93.002  1660.94  132.478  1906.35  130.592  379.261   15.268  406.583   14.032 -27.32175 20.73694 
1 1 1   -6  -23    6 o  393.773   14.470  1789.76  130.400   0.0000   0.0000  1789.76  130.400  ?   ?   393.773   14.470 0.000000 14.47009 
1 1 1   -6  -23    7 f   51.925   7.6411   31.618   8.8238   25.610   12.573   37.450   12.387   46.292   11.811   56.247   9.9714 -9.955326 15.45717 
1 1 1   -6  -23    8 o  317.957   12.692  1166.73   92.324  1166.73   92.324   0.0000   0.0000  317.957   12.692  ?   ?  0.000000 12.69175 
1 1 1   -6  -23    9 o  266.958   11.478  822.275   70.078  822.275   70.078   0.0000   0.0000  266.958   11.478  ?   ?  0.000000 11.47764 
1 1 1   -6  -23   10 o  474.688   11.845  2597.35  128.895  2608.32  183.031  2586.56  181.550  474.034   16.870  472.074   16.803 1.960175 23.81008 
1 1 1   -6  -23   11 o  614.097   14.784  4364.84  208.125  4283.21  295.048  4445.68  293.625  604.828   21.313  616.510   20.805 -11.68152 29.78423 
1 1 1   -6  -23   12 o  326.051   9.0364  1224.41   67.477  1119.37   95.921  1327.32   94.942  310.813   13.494  338.816   12.244 -28.00378 18.22093 
1 1 1   -6  -23   13 o  127.455   6.3159  187.065   18.397  196.686   26.910  178.624   25.207  130.390   9.0589  124.249   8.9089 6.141251 12.70556 
1 1 1   -6  -23   14 o   59.723   10.158   42.267   13.410   0.0000   0.0000   42.267   13.410  ?   ?    59.723   10.158 0.000000 10.15837 
1 1 1   -6  -23   15 o  364.661   9.7227  1535.03   81.206  1666.35  115.450  1406.43  114.244  378.796   13.316  347.585   14.368 31.21027 19.58987 
1 1 1   -6  -23   16 o   11.287   5.5949 -13.0138   5.4656  -7.4385   8.8589 -16.4402   6.9448   18.805   8.7018   12.744   6.3155 6.060650 10.75201 
1 1 1   -6  -23   17 o  136.580   6.4243  215.003   20.058  216.501   28.900  213.611   27.861  136.649   9.2807  135.775   9.0020 0.8731537 12.92937 
1 1 1   -6  -23   18 o  283.609   8.3025  928.536   53.921  1002.48   76.760  856.502   75.762  293.777   11.419  271.251   12.215 22.52603 16.72159 
1 1 1   -6  -23   19 o  355.395   9.5960  1462.44   78.110  1487.00  110.817  1438.19  110.114  356.581   13.581  350.596   13.727 5.984283 19.31019 
1 1 1   -6  -23   20 o   56.894   7.7532   38.030   9.8492   56.576   14.584   22.480   13.355   69.290   9.4258   43.449   12.646 25.84063 15.77252 
1 1 1   -6  -23   22 o   17.247   7.5685  -1.4456   5.7456  -4.5184   10.158  -0.0000   6.9672   21.863   9.8007   20.166   8.5875 1.697479 13.03069 
1 1 1   -6  -23   23 o   97.033   6.4112  109.044   14.181  116.490   20.931  102.727   19.281   99.766   9.2575   93.671   9.0932 6.094902 12.97644 
1 1 1   -6  -23   24 o  209.946   7.2929  510.186   35.047  487.981   49.528  532.453   49.598  204.210   10.616  213.516   10.162 -9.305481 14.69607 
1 1 1   -6  -23   25 o   82.138   10.718   80.176   19.701   0.0000   0.0000   80.176   19.701  ?   ?    82.138   10.718 0.000000 10.71840 
1 1 1   -6  -23   26 o   94.649   9.5244  105.571   20.385   0.0000   0.0000  105.571   20.385  ?   ?    94.649   9.5244 0.000000 9.524364 
1 1 1   -6  -23   27 o   82.248   7.3353   79.082   13.686   68.018   18.872   91.355   19.877   75.195   11.297   87.741   10.064 -12.54597 15.12920 
1 1 1   -6  -23   28 o  214.303   7.4471  534.919   36.531  508.610   51.970  560.614   51.359  207.032   10.989  217.821   10.315 -10.78920 15.07184 
1 1 1   -6  -23   29 o   82.273   7.5346   79.633   14.053   90.561   22.116   72.233   18.200   86.421   11.444   77.376   10.533 9.045410 15.55396 
1 1 1   -6  -23   30 o  123.828   9.6953  183.315   27.303   0.0000   0.0000  183.315   27.303  ?   ?   123.828   9.6953 0.000000 9.695310 
1 1 1   -6  -23   31 o  100.449   10.819  123.487   24.521  123.487   24.521   0.0000   0.0000  100.449   10.819  ?   ?  0.000000 10.81908 
1 1 1   -6  -23   32 o   25.398   11.045  -0.4223   11.998  -0.4223   11.998   0.0000   0.0000   25.398   11.045  ?   ?  0.000000 11.04512 
1 1 1   -6  -23   33 o   19.421   8.8134  -4.0622   8.5106 -13.3525   13.797   1.6438   10.813   21.972   10.387   25.152   10.704 -3.179710 14.91539 
1 1 1   -6  -23   34 o   75.893   7.8980   70.091   13.540   61.494   18.315   80.452   20.107   68.476   12.110   79.014   11.432 -10.53817 16.65409 
1 1 1   -6  -23   35 o   65.701   13.082   59.020   19.011   0.0000   0.0000   59.020   19.011  ?   ?    65.701   13.082 0.000000 13.08239 
1 1 1   -6  -23   36 o   67.938   8.8917   58.429   13.516   47.997   19.365   68.338   18.874   56.908   14.731   70.965   12.031 -14.05698 19.01924 
1 1 1   -6  -23   37 o   25.937   10.692   5.2056   10.278   1.8659   14.733   8.3719   14.346   27.394   12.067   30.318   12.578 -2.923580 17.43020 
1 1 1   -6  -23   38 o   52.310   10.328   37.054   11.946   43.804   17.357   30.979   16.466   53.583   13.984   44.623   14.258 8.959885 19.97124 
1 1 1   -6  -23   39 o   54.338   9.1277   39.157   10.967   48.608   15.525   29.742   15.496   57.859   12.095   43.310   13.831 14.54886 18.37303 
1 1 1   -6  -23   40 o   40.438   10.466   23.539   9.7766   30.272   13.819   16.792   13.833   43.621   12.910   33.563   12.856 10.05807 18.21956 
1 1 1   -6  -23   41 o   49.521   13.621   40.937   15.944   40.937   15.944   0.0000   0.0000   49.521   13.621  ?   ?  0.000000 13.62051 
1 1 1   -6  -22    1 o  740.113   17.246  6307.52  292.605  6813.57  415.075  5807.62  412.548  767.338   23.624  707.825   25.466 59.51288 34.73635 
1 1 1   -6  -22    3 o  101.514   8.3183  119.047   19.188   0.0000   0.0000  119.047   19.188  ?   ?   101.514   8.3183 0.000000 8.318285 
1 1 1   -6  -22    4 o  522.029   12.777  3132.66  152.906  3142.88  217.314  3122.63  215.187  521.795   18.195  520.133   18.074 1.661987 25.64645 
1 1 1   -6  -22    5 o  449.351   15.990  2328.56  164.451   0.0000   0.0000  2328.56  164.451  ?   ?   449.351   15.990 0.000000 15.98988 
1 1 1   -6  -22    6 o  217.577   7.2250  543.802   35.987  576.902   51.940  513.242   49.908  223.878   10.147  211.120   10.343 12.75813 14.48930 
1 1 1   -6  -22    7 o  418.045   10.718  2009.74  102.627  2024.31  145.981  1995.50  144.307  418.863   15.228  415.879   15.162 2.983337 21.48896 
1 1 1   -6  -22    8 o  518.952   12.687  3099.66  150.928  3297.35  214.344  2905.25  212.557  533.966   17.534  500.912   18.542 33.05438 25.51997 
1 1 1   -6  -22    9 o  511.351   12.578  3010.84  147.442  3029.15  209.307  2992.81  207.731  511.414   17.881  508.341   17.853 3.072174 25.26775 
1 1 1   -6  -22   10 o  542.299   18.916  3414.13  234.806  3414.13  234.806   0.0000   0.0000  542.299   18.916  ?   ?  0.000000 18.91635 
1 1 1   -6  -22   11 o  279.545   11.761  901.841   75.202  901.841   75.202   0.0000   0.0000  279.545   11.761  ?   ?  0.000000 11.76114 
1 1 1   -6  -22   12 o  268.041   7.9963  826.421   49.080  899.241   70.200  756.793   68.644  279.184   10.990  255.962   11.730 23.22247 16.07375 
1 1 1   -6  -22   13 o  291.548   8.3931  978.299   56.038  1037.54   80.003  921.232   78.517  299.689   11.667  282.268   12.163 17.42105 16.85379 
1 1 1   -6  -22   14 o  109.080   6.2900  137.115   15.662  131.191   23.089  142.165   21.316  106.305   9.5768  110.843   8.4527 -4.538300 12.77352 
1 1 1   -6  -22   15 o   73.665   8.9180   63.389   14.754   0.0000   0.0000   63.389   14.754  ?   ?    73.665   8.9180 0.000000 8.917956 
1 1 1   -6  -22   16 o  205.378   7.0787  485.633   33.278  520.574   47.789  452.740   46.368  212.215   9.8500  197.802   10.261 14.41322 14.22329 
1 1 1   -6  -22   17 o  283.168   8.2622  924.378   53.576  946.390   76.238  902.900   75.307  285.716   11.664  279.026   11.800 6.689850 16.59179 
1 1 1   -6  -22   18 o  218.939   7.2859  552.357   36.518  599.905   52.155  506.629   51.147  227.651   10.018  209.019   10.710 18.63231 14.66518 
1 1 1   -6  -22   19 o  125.360   6.3059  181.226   18.064  173.773   25.629  188.583   25.464  122.325   9.2070  127.534   8.7630 -5.209122 12.71057 
1 1 1   -6  -22   20 o   89.519   6.4951   92.726   13.238   91.390   19.208   93.935   18.271   88.369   9.6376   89.720   9.0050 -1.350945 13.18992 
1 1 1   -6  -22   21 o  200.581   7.0442  464.319   32.340  491.292   46.367  438.765   45.131  205.668   9.8630  194.255   10.170 11.41298 14.16711 
1 1 1   -6  -22   22 o  185.902   9.9150  402.098   42.102  402.098   42.102   0.0000   0.0000  185.902   9.9150  ?   ?  0.000000 9.914993 
1 1 1   -6  -22   23 o  172.575   6.7509  344.017   26.656  338.366   38.086  349.443   37.320  170.428   9.7895  173.303   9.4293 -2.875519 13.59211 
1 1 1   -6  -22   24 o  261.972   7.9989  794.810   47.982  783.896   68.280  805.458   67.441  258.734   11.541  262.418   11.237 -3.684387 16.10749 
1 1 1   -6  -22   25 o   50.312   9.4188   30.352   10.464   19.985   14.148   42.872   15.548   41.473   13.212   59.495   11.817 -18.02225 17.72578 
1 1 1   -6  -22   26 o  151.420   9.6715  268.330   33.397   0.0000   0.0000  268.330   33.397  ?   ?   151.420   9.6715 0.000000 9.671521 
1 1 1   -6  -22   28 o  240.333   7.7355  672.062   42.563  644.715   60.052  699.670   60.337  233.457   11.254  243.496   10.836 -10.03934 15.62287 
1 1 1   -6  -22   29 o   84.658   9.8257   85.399   18.715   0.0000   0.0000   85.399   18.715  ?   ?    84.658   9.8257 0.000000 9.825712 
1 1 1   -6  -22   30 o  129.753   6.9319  196.686   20.544  207.667   30.036  187.033   28.162  132.016   9.9991  125.306   9.8836 6.709938 14.05944 
1 1 1   -6  -22   31 o  120.731   10.405  175.879   28.516  175.879   28.516   0.0000   0.0000  120.731   10.405  ?   ?  0.000000 10.40458 
1 1 1   -6  -22   32 o   61.095   12.238   47.448   16.543   47.448   16.543   0.0000   0.0000   61.095   12.238  ?   ?  0.000000 12.23833 
1 1 1   -6  -22   33 o  123.492   10.376  187.668   29.103  187.668   29.103   0.0000   0.0000  123.492   10.376  ?   ?  0.000000 10.37592 
1 1 1   -6  -22   34 o  122.577   7.0797  179.210   19.809  187.156   28.103  171.363   27.927  122.884   10.064  117.164   10.509 5.719368 14.55085 
1 1 1   -6  -22   35 o   36.522   11.089   17.300   10.098   21.222   13.398   12.143   15.364   39.975   12.870   34.196   13.423 5.779839 18.59642 
1 1 1   -6  -22   36 o   70.032   12.558   66.561   19.421   0.0000   0.0000   66.561   19.421  ?   ?    70.032   12.558 0.000000 12.55812 
1 1 1   -6  -22   37 o   60.317   9.5348   47.070   12.746   58.981   18.221   35.654   17.838   64.997   12.684   48.573   14.736 16.42389 19.44312 
1 1 1   -6  -22   38 o   90.157   7.7013  101.325   15.765  103.989   22.654   98.824   21.952   87.123   11.633   84.992   11.567 2.130898 16.40486 
1 1 1   -6  -22   39 o   18.946   8.7821  -5.2217   9.0804   4.8058   13.689 -13.1012   12.134   27.691   11.919   19.481   9.3551 8.210623 15.15225 
1 1 1   -6  -22   40 o   29.284   10.860   11.196   9.6931   24.277   15.012   1.8426   12.694   39.046   13.634   25.141   11.132 13.90557 17.60163 
1 1 1   -6  -22   41 o   35.611   11.165   18.912   10.139   10.637   15.647   24.902   13.313   30.271   12.879   39.356   12.842 -9.084585 18.18750 
1 1 1   -6  -22   42 o   29.423   12.551   9.8429   14.926   9.8429   14.926   0.0000   0.0000   29.423   12.551  ?   ?  0.000000 12.55075 
1 1 1   -6  -21    1 o  837.446   27.770  8125.70  532.382  8125.70  532.382   0.0000   0.0000  837.446   27.770  ?   ?  0.000000 27.76952 
1 1 1   -6  -21    2 o  278.794   8.1548  892.450   52.063  924.262   74.751  862.480   72.554  283.485   11.526  273.825   11.584 9.659576 16.34183 
1 1 1   -6  -21    3 o  810.128   26.810  7604.40  497.222   0.0000   0.0000  7604.40  497.222  ?   ?   810.128   26.810 0.000000 26.80995 
1 1 1   -6  -21    4 o  768.410   25.524  6838.33  448.991   0.0000   0.0000  6838.33  448.991  ?   ?   768.410   25.524 0.000000 25.52401 
1 1 1   -6  -21    5 o  318.028   8.8114  1161.56   64.178  1258.95   91.870  1068.74   89.693  330.823   12.134  304.700   12.870 26.12323 17.68811 
1 1 1   -6  -21    6 o  812.048   18.819  7602.09  350.323  8211.56  496.469  6997.69  494.401  841.481   25.767  775.977   27.838 65.50336 37.93250 
1 1 1   -6  -21    7 o  496.335   12.236  2831.24  139.225  2913.20  197.874  2750.89  195.928  502.526   17.202  488.248   17.533 14.27795 24.56249 
1 1 1   -6  -21    8 o  162.634   6.5527  303.923   24.380  323.074   35.538  286.896   33.509  167.487   9.2923  157.800   9.3044 9.687561 13.14982 
1 1 1   -6  -21    9 o  587.127   14.079  3968.84  189.496  4266.54  268.858  3674.97  267.127  607.255   19.338  563.146   20.727 44.10962 28.34721 
1 1 1   -6  -21   10 o  356.722   9.5827  1463.08   78.293  1349.32  111.307  1574.49  110.149  341.917   14.232  369.591   13.021 -27.67453 19.28941 
1 1 1   -6  -21   11 o  170.264   9.6693  334.276   37.586  334.276   37.586   0.0000   0.0000  170.264   9.6693  ?   ?  0.000000 9.669340 
1 1 1   -6  -21   12 o  420.310   15.392  2043.91  148.062  2043.91  148.062   0.0000   0.0000  420.310   15.392  ?   ?  0.000000 15.39247 
1 1 1   -6  -21   13 o  625.919   14.970  4529.85  214.807  4758.68  304.500  4303.17  303.073  638.630   20.827  606.737   21.825 31.89288 30.16756 
1 1 1   -6  -21   14 o  460.095   11.554  2442.34  121.770  2596.03  172.890  2291.05  171.535  472.966   15.968  443.959   16.885 29.00742 23.24004 
1 1 1   -6  -21   15 o  217.768   7.2690  545.622   36.238  538.549   51.821  552.391   50.693  215.909   10.501  218.730   10.137 -2.821320 14.59598 
1 1 1   -6  -21   16 o  408.555   15.005  1940.26  140.296   0.0000   0.0000  1940.26  140.296  ?   ?   408.555   15.005 0.000000 15.00496 
1 1 1   -6  -21   17 o  268.575   11.352  835.068   69.733   0.0000   0.0000  835.068   69.733  ?   ?   268.575   11.352 0.000000 11.35152 
1 1 1   -6  -21   18 o  220.972   7.2926  562.399   36.891  599.330   52.804  527.183   51.563  227.614   10.145  213.360   10.575 14.25427 14.65453 
1 1 1   -6  -21   19 o   23.919   8.8425   5.1358   6.4177   8.7926   8.9137   1.2000   9.2476   29.617   10.493   24.029   10.044 5.587849 14.52499 
1 1 1   -6  -21   20 o  261.656   7.9381  789.895   47.560  808.447   67.690  771.808   66.839  263.863   11.216  257.767   11.339 6.095673 15.94891 
1 1 1   -6  -21   21 o  125.812   6.3351  182.624   18.213  208.238   26.486  159.650   25.084  134.004   8.6684  117.126   9.4216 16.87833 12.80268 
1 1 1   -6  -21   22 o  136.151   6.4421  213.949   20.050  225.416   28.789  203.148   27.940  139.300   9.0644  132.167   9.2805 7.132721 12.97266 
1 1 1   -6  -21   23 o  156.940   9.5374  286.549   34.151  286.549   34.151   0.0000   0.0000  156.940   9.5374  ?   ?  0.000000 9.537382 
1 1 1   -6  -21   24 o  139.210   6.5010  223.897   20.689  221.305   29.674  226.348   28.861  137.797   9.4508  139.454   9.0773 -1.656464 13.10400 
1 1 1   -6  -21   25 o  106.076   9.0542  131.452   21.807   0.0000   0.0000  131.452   21.807  ?   ?   106.076   9.0542 0.000000 9.054202 
1 1 1   -6  -21   26 o  148.273   9.5261  256.777   32.209  256.777   32.209   0.0000   0.0000  148.273   9.5261  ?   ?  0.000000 9.526094 
1 1 1   -6  -21   27 o  293.760   12.280  1018.73   82.516   0.0000   0.0000  1018.73   82.516  ?   ?   293.760   12.280 0.000000 12.28017 
1 1 1   -6  -21   28 o  118.139   9.7283  164.162   26.113   0.0000   0.0000  164.162   26.113  ?   ?   118.139   9.7283 0.000000 9.728255 
1 1 1   -6  -21   29 o   65.715   7.5839   50.842   11.216   50.181   16.119   51.462   15.615   64.278   11.354   65.271   10.814 -0.9932938 15.68012 
1 1 1   -6  -21   30 o   63.410   8.4371   47.832   11.960   51.199   16.991   44.526   16.840   64.572   11.917   59.891   12.662 4.681072 17.38763 
1 1 1   -6  -21   31 o  105.620   7.1235  130.823   17.147  141.859   25.346  121.508   23.284  108.710   10.293  100.568   10.242 8.141708 14.52071 
1 1 1   -6  -21   32 o   96.301   7.2823  109.478   15.958  114.010   21.774  104.219   23.455   97.112   9.9197   92.082   11.351 5.029312 15.07480 
1 1 1   -6  -21   33 o   69.799   12.846   62.372   19.798   62.372   19.798   0.0000   0.0000   69.799   12.846  ?   ?  0.000000 12.84611 
1 1 1   -6  -21   34 o  161.836   10.487  323.502   38.697  323.502   38.697   0.0000   0.0000  161.836   10.487  ?   ?  0.000000 10.48696 
1 1 1   -6  -21   35 o   85.179   7.7972   87.804   15.057   75.929   21.568   99.092   21.029   75.884   12.857   88.672   10.552 -12.78841 16.63239 
1 1 1   -6  -21   36 o   29.715   10.733   10.157   9.3744   18.272   12.358  -0.8417   14.387   37.352   12.382   26.749   11.847 10.60240 17.13681 
1 1 1   -6  -21   37 o   21.936   10.281  -9.4382   13.008   0.0000   0.0000  -9.4382   13.008  ?   ?    21.936   10.281 0.000000 10.28105 
1 1 1   -6  -21   38 f   35.106   11.237   16.683   10.225   41.856   15.727  -1.7495   13.458   54.135   12.863   24.992   11.236 29.14284 17.07950 
1 1 1   -6  -21   39 o   74.707   8.2182   70.620   13.843   55.146   20.210   84.295   18.999   59.805   14.818   79.208   10.739 -19.40306 18.30020 
1 1 1   -6  -21   40 o   35.396   11.154   17.744   10.107   36.778   15.640   4.0942   13.244   48.831   13.513   26.885   11.649 21.94610 17.84089 
1 1 1   -6  -21   41 o   27.659   10.546   9.5163   9.2818  -3.5109   14.498   18.565   12.083   24.139   11.157   35.137   12.235 -10.99803 16.55754 
1 1 1   -6  -21   42 o   33.886   11.008   16.942   9.7882  -2.0527   15.392   29.841   12.683   24.974   11.526   43.857   12.182 -18.88264 16.77013 
1 1 1   -6  -20    1 o  596.848   14.280  4092.06  195.386  4212.97  277.426  3973.06  275.222  604.637   20.043  587.079   20.481 17.55792 28.65625 
1 1 1   -6  -20    2 o  887.331   20.516  9066.52  417.336  9128.57  591.287  9004.92  589.124  887.841   29.090  881.772   29.184 6.069275 41.20654 
1 1 1   -6  -20    3 o  367.234   13.690  1551.23  115.048   0.0000   0.0000  1551.23  115.048  ?   ?   367.234   13.690 0.000000 13.68981 
1 1 1   -6  -20    4 o  875.300   28.823  8877.78  577.569   0.0000   0.0000  8877.78  577.569  ?   ?   875.300   28.823 0.000000 28.82309 
1 1 1   -6  -20    5 o  106.202   8.2650  130.172   19.964   0.0000   0.0000  130.172   19.964  ?   ?   106.202   8.2650 0.000000 8.264999 
1 1 1   -6  -20    6 o  203.352   7.0055  474.862   32.609  523.560   47.255  430.591   45.056  213.368   9.6862  193.417   10.198 19.95114 14.06461 
1 1 1   -6  -20    7 o  542.799   13.124  3385.60  163.312  3718.92  231.951  3057.92  229.977  568.016   17.835  514.720   19.526 53.29633 26.44495 
1 1 1   -6  -20    8 o  840.472   19.475  8145.61  375.241  8566.44  531.625  7727.79  529.721  859.123   27.027  815.421   28.381 43.70148 39.19085 
1 1 1   -6  -20    9 o  134.854   6.2320  209.035   19.214  247.790   28.113  175.066   26.320  146.700   8.3946  123.133   9.3951 23.56709 12.59914 
1 1 1   -6  -20   10 o  373.317   9.8067  1601.65   83.854  1813.34  119.506  1396.35  117.689  396.835   13.155  347.950   14.788 48.88477 19.79228 
1 1 1   -6  -20   11 o  378.974   10.004  1651.25   86.834  1526.33  123.466  1773.51  122.147  363.671   14.841  392.264   13.604 -28.59280 20.13233 
1 1 1   -6  -20   12 o  359.666   13.710  1492.60  112.838  1492.60  112.838   0.0000   0.0000  359.666   13.710  ?   ?  0.000000 13.71047 
1 1 1   -6  -20   13 o  271.540   11.562  850.315   71.807  850.315   71.807   0.0000   0.0000  271.540   11.562  ?   ?  0.000000 11.56189 
1 1 1   -6  -20   14 o   82.379   6.5317   78.397   12.234  101.332   18.456   60.418   16.341   93.490   8.7114   71.751   10.223 21.73924 13.43145 
1 1 1   -6  -20   15 o  228.391   7.4086  599.940   38.738  614.119   55.316  586.293   54.267  230.687   10.487  225.383   10.532 5.304321 14.86314 
1 1 1   -6  -20   16 o  103.466   6.4047  123.421   15.117  142.767   21.980  106.056   20.824  111.060   8.7025   95.493   9.6447 15.56705 12.99048 
1 1 1   -6  -20   17 o   99.300   8.8695  114.414   19.978   0.0000   0.0000  114.414   19.978  ?   ?    99.300   8.8695 0.000000 8.869457 
1 1 1   -6  -20   18 o  166.256   9.3021  319.547   35.312   0.0000   0.0000  319.547   35.312  ?   ?   166.256   9.3021 0.000000 9.302132 
1 1 1   -6  -20   19 o  220.258   7.2810  558.757   36.713  603.056   52.534  516.467   51.329  228.343   10.060  211.166   10.637 17.17697 14.64130 
1 1 1   -6  -20   20 o  113.396   6.3819  148.325   16.523  163.578   23.924  134.413   22.848  118.772   8.8500  107.521   9.3627 11.25195 12.88344 
1 1 1   -6  -20   21 o  334.758   9.1862  1295.27   70.429  1463.62  100.239  1131.13   98.977  354.690   12.347  311.127   13.912 43.56308 18.60091 
1 1 1   -6  -20   22 o  161.078   6.6192  299.226   24.390  315.279   34.988  284.050   34.019  164.870   9.2948  156.416   9.5324 8.453705 13.31388 
1 1 1   -6  -20   23 o   69.985   6.9007   56.985   10.927   40.982   15.953   71.129   14.998   58.229   12.335   77.999   8.5266 -19.76942 14.99544 
1 1 1   -6  -20   24 o  280.713   11.895  920.909   76.370  920.909   76.370   0.0000   0.0000  280.713   11.895  ?   ?  0.000000 11.89459 
1 1 1   -6  -20   25 o  114.708   9.3658  153.617   24.414  153.617   24.414   0.0000   0.0000  114.708   9.3658  ?   ?  0.000000 9.365785 
1 1 1   -6  -20   26 o  124.442   6.4125  179.072   18.232  196.065   26.586  163.986   25.049  129.694   8.9976  118.488   9.2964 11.20673 12.93756 
1 1 1   -6  -20   27 o  189.490   10.068  419.762   43.578   0.0000   0.0000  419.762   43.578  ?   ?   189.490   10.068 0.000000 10.06808 
1 1 1   -6  -20   28 o   94.296   10.065  105.003   21.421   0.0000   0.0000  105.003   21.421  ?   ?    94.296   10.065 0.000000 10.06483 
1 1 1   -6  -20   29 o  103.343   9.2930  125.667   21.781   0.0000   0.0000  125.667   21.781  ?   ?   103.343   9.2930 0.000000 9.292988 
1 1 1   -6  -20   30 o   83.826   7.1173   82.175   13.548   80.247   18.693   84.309   19.663   81.996   10.162   83.984   10.438 -1.988777 14.56739 
1 1 1   -6  -20   31 o  148.501   7.0984  257.443   24.095  264.388   34.273  250.655   33.883  149.137   10.084  145.110   10.251 4.027649 14.37968 
1 1 1   -6  -20   32 o  102.431   7.2231  123.366   16.852  148.728   24.769  101.506   22.995  111.388   9.7997   91.229   11.232 20.15936 14.90630 
1 1 1   -6  -20   33 o  209.953   7.4921  520.028   36.002  537.406   50.701  502.352   51.132  210.546   10.538  203.025   11.027 7.521042 15.25290 
1 1 1   -6  -20   34 o   37.628   12.015   17.641   11.694   9.6970   16.499   25.661   16.578   34.290   13.763   44.505   14.315 -10.21505 19.85818 
1 1 1   -6  -20   35 o   51.558   14.308   36.183   17.506   36.183   17.506   0.0000   0.0000   51.558   14.308  ?   ?  0.000000 14.30792 
1 1 1   -6  -20   36 o   30.045   11.209   9.7309   10.356   16.285   14.728   3.3207   14.565   36.666   13.422   29.006   12.386 7.659246 18.26407 
1 1 1   -6  -20   37 o   25.080   10.184   4.6094   9.1493   26.538   14.423 -10.1580   11.836   43.671   13.251   20.599   9.7022 23.07219 16.42325 
1 1 1   -6  -20   38 o   22.412   10.408  -7.3379   12.841   0.0000   0.0000  -7.3379   12.841  ?   ?    22.412   10.408 0.000000 10.40759 
1 1 1   -6  -20   39 o   43.777   10.706   26.113   10.653   16.607   14.328   37.864   15.930   35.329   13.183   50.747   13.471 -15.41752 18.84841 
1 1 1   -6  -20   40 o   48.682   10.179   32.098   10.993   27.671   16.696   35.487   14.607   42.174   14.394   49.047   12.842 -6.872627 19.29038 
1 1 1   -6  -20   41 o   36.760   11.039   19.458   10.046   25.340   15.428   15.128   13.238   39.856   13.828   32.979   12.590 6.877743 18.70085 
1 1 1   -6  -20   42 o   18.708   8.6646  -4.3308   8.8116   36.620   13.766 -32.7595   11.469   48.973   12.284   14.415   7.2786 34.55807 14.27857 
1 1 1   -6  -19    1 f  733.335   24.506  6205.80  411.395  6205.80  411.395   0.0000   0.0000  733.335   24.506  ?   ?  0.000000 24.50576 
1 1 1   -6  -19    2 o  409.541   14.843  1929.08  139.126   0.0000   0.0000  1929.08  139.126  ?   ?   409.541   14.843 0.000000 14.84334 
1 1 1   -6  -19    3 o  347.528   9.3449  1386.56   74.382  1451.70  106.085  1323.56  104.322  355.343   13.045  339.242   13.441 16.10062 18.73045 
1 1 1   -6  -19    4 o  458.302   11.444  2410.79  120.235  2569.82  171.039  2255.42  169.054  472.626   15.808  442.641   16.690 29.98529 22.98824 
1 1 1   -6  -19    5 o  412.481   14.933  1957.41  140.976   0.0000   0.0000  1957.41  140.976  ?   ?   412.481   14.933 0.000000 14.93341 
1 1 1   -6  -19    6 o  559.714   19.162  3610.02  245.510   0.0000   0.0000  3610.02  245.510  ?   ?   559.714   19.162 0.000000 19.16220 
1 1 1   -6  -19    7 o  127.216   6.2853  186.045   18.273  201.189   26.982  173.215   24.836  132.118   8.9619  122.549   8.9010 9.568619 12.63105 
1 1 1   -6  -19    8 o  209.855   7.1050  505.703   34.132  480.777   49.001  529.193   47.570  204.386   10.493  214.516   9.6983 -10.12999 14.28860 
1 1 1   -6  -19    9 o  180.175   6.7297  372.866   27.748  425.682   40.373  325.583   38.199  192.375   9.1811  168.122   9.9559 24.25264 13.54303 
1 1 1   -6  -19   10 o  378.678   9.9251  1647.43   86.085  1795.59  122.664  1503.64  120.842  394.967   13.568  361.265   14.622 33.70236 19.94662 
1 1 1   -6  -19   11 o  251.397   7.7009  725.904   44.329  755.071   63.371  697.955   62.032  256.152   10.816  246.237   11.017 9.915237 15.43904 
1 1 1   -6  -19   12 o  400.705   10.333  1845.99   94.840  2070.31  134.979  1627.27  133.284  423.863   13.910  375.472   15.518 48.39096 20.83991 
1 1 1   -6  -19   13 o  232.841   10.725  624.612   57.094  624.612   57.094   0.0000   0.0000  232.841   10.725  ?   ?  0.000000 10.72518 
1 1 1   -6  -19   14 o  207.691   10.156  497.191   48.209  497.191   48.209   0.0000   0.0000  207.691   10.156  ?   ?  0.000000 10.15615 
1 1 1   -6  -19   15 o  201.392   7.0177  466.294   32.350  446.294   46.055  485.771   45.449  196.681   10.250  205.287   9.6849 -8.605865 14.10167 
1 1 1   -6  -19   16 o  347.668   9.3851  1391.68   74.732  1472.97  106.330  1312.32  105.055  356.960   13.016  336.763   13.636 20.19681 18.85071 
1 1 1   -6  -19   17 o  236.333   7.5236  642.623   40.709  668.662   58.089  617.494   57.067  240.645   10.556  231.196   10.797 9.448593 15.09957 
1 1 1   -6  -19   18 o   64.079   9.8748   48.409   14.041   0.0000   0.0000   48.409   14.041  ?   ?    64.079   9.8748 0.000000 9.874846 
1 1 1   -6  -19   19 o  235.208   10.549  639.866   56.735   0.0000   0.0000  639.866   56.735  ?   ?   235.208   10.549 0.000000 10.54881 
1 1 1   -6  -19   20 o  310.431   8.7514  1111.46   62.217  1157.97   88.518  1066.05   87.468  315.935   12.245  303.004   12.620 12.93164 17.58404 
1 1 1   -6  -19   21 o  101.979   6.2723  120.026   14.592  134.716   20.763  105.688   20.513  107.775   8.4718   95.213   9.5257 12.56178 12.74795 
1 1 1   -6  -19   22 o  264.812   7.9743  809.237   48.354  899.513   68.983  722.032   67.799  278.428   10.828  249.083   11.908 29.34541 16.09509 
1 1 1   -6  -19   23 o  109.482   6.3612  138.429   15.897  152.746   23.024  125.386   21.976  114.642   8.8285  103.710   9.3432 10.93165 12.85445 
1 1 1   -6  -19   24 o  183.797   9.8857  392.708   41.500  392.708   41.500   0.0000   0.0000  183.797   9.8857  ?   ?  0.000000 9.885672 
1 1 1   -6  -19   25 f  272.908   11.662  870.099   72.792  870.099   72.792   0.0000   0.0000  272.908   11.662  ?   ?  0.000000 11.66194 
1 1 1   -6  -19   26 o  252.398   11.253  744.463   64.948  744.463   64.948   0.0000   0.0000  252.398   11.253  ?   ?  0.000000 11.25310 
1 1 1   -6  -19   27 o   66.963   10.097   53.314   15.019   0.0000   0.0000   53.314   15.019  ?   ?    66.963   10.097 0.000000 10.09730 
1 1 1   -6  -19   28 o  201.989   7.1958  472.503   33.267  460.506   47.036  484.510   47.057  198.307   10.383  203.531   10.117 -5.223419 14.49681 
1 1 1   -6  -19   29 o   66.033   10.679   52.306   15.614   0.0000   0.0000   52.306   15.614  ?   ?    66.033   10.679 0.000000 10.67871 
1 1 1   -6  -19   30 f   98.764   9.9575  115.489   22.237   0.0000   0.0000  115.489   22.237  ?   ?    98.764   9.9575 0.000000 9.957453 
1 1 1   -6  -19   31 o  108.998   6.8030  138.486   16.914  150.097   23.171  125.244   24.747  112.792   9.0369  102.372   10.703 10.42051 14.00761 
1 1 1   -6  -19   32 f   38.727   11.522   18.322   10.983   6.3733   14.327   35.350   17.104   31.647   12.782   52.783   13.933 -21.13617 18.90814 
1 1 1   -6  -19   33 o  142.782   7.0937  239.482   23.146  275.169   33.025  205.025   32.451  151.614   9.5502  129.882   11.002 21.73178 14.56896 
1 1 1   -6  -19   34 f   74.247   8.4534   66.357   14.132   74.055   20.133   58.880   19.842   76.857   11.804   67.622   13.274 9.234352 17.76304 
1 1 1   -6  -19   35 o   26.727   10.479   5.9369   9.3542  -1.2759   14.670   10.879   12.143   27.383   12.052   32.315   12.121 -4.932358 17.09314 
1 1 1   -6  -19   36 o   44.565   12.984   26.520   14.070   26.520   14.070   0.0000   0.0000   44.565   12.984  ?   ?  0.000000 12.98353 
1 1 1   -6  -19   37 o   58.364   9.4489   43.056   12.210   36.447   17.544   49.265   17.005   50.737   14.411   60.420   12.682 -9.682785 19.19652 
1 1 1   -6  -19   38 f   57.789   9.6688   42.946   12.357   11.932   17.839   71.555   17.133   34.513   14.142   74.352   10.331 -39.83977 17.51315 
1 1 1   -6  -19   39 o   57.562   13.489   47.803   17.487   0.0000   0.0000   47.803   17.487  ?   ?    57.562   13.489 0.000000 13.48862 
1 1 1   -6  -19   40 o   26.215   10.460   6.5089   9.4734   21.153   14.485  -4.4351   12.523   38.343   13.393   22.961   10.523 15.38277 17.03250 
1 1 1   -6  -19   41 o   31.464   10.903   13.397   9.5911   11.815   15.011   14.488   12.468   31.765   12.989   32.744   12.282 -0.9786739 17.87626 
1 1 1   -6  -19   42 o   26.204   10.281   7.7380   9.0092   7.5622   14.076   7.8600   11.726   28.619   12.197   27.659   11.413 0.9603119 16.70439 
1 1 1   -6  -19   43 o   38.482   10.881   21.632   10.025   0.5164   15.493   36.842   13.149   26.155   11.878   49.797   11.715 -23.64224 16.68321 
1 1 1   -6  -18    2 o  980.499   32.149 11130.17  721.659 11130.17  721.659   0.0000   0.0000  980.499   32.149  ?   ?  0.000000 32.14945 
1 1 1   -6  -18    3 o   78.975   6.0219   71.929   10.820   62.917   15.467   80.565   15.142   73.463   9.3994   83.430   8.0154 -9.967651 12.35296 
1 1 1   -6  -18    4 o  620.438   14.824  4421.22  210.848  4300.67  299.093  4540.32  297.283  610.886   21.390  627.805   20.684 -16.91852 29.75537 
1 1 1   -6  -18    5 o  1152.51   26.360 15325.98  696.449 15306.43  985.854 15345.46  984.003  1147.31   37.533  1148.82   37.413 -1.515747 52.99520 
1 1 1   -6  -18    6 o  871.682   28.673  8790.27  572.196   0.0000   0.0000  8790.27  572.196  ?   ?   871.682   28.673 0.000000 28.67339 
1 1 1   -6  -18    7 o  291.705   11.761  978.350   78.489   0.0000   0.0000  978.350   78.489  ?   ?   291.705   11.761 0.000000 11.76142 
1 1 1   -6  -18    8 o  705.380   16.550  5720.87  267.615  6019.88  379.316  5424.52  377.621  722.194   22.940  685.271   24.075 36.92224 33.25463 
1 1 1   -6  -18    9 o  268.656   7.9869  828.682   49.135  900.853   70.401  760.139   68.609  279.920   10.992  257.040   11.674 22.88049 16.03467 
1 1 1   -6  -18   10 o  708.620   16.638  5777.63  270.272  6040.00  383.070  5517.57  381.381  722.885   23.146  690.631   24.126 32.25330 33.43313 
1 1 1   -6  -18   11 o  253.503   7.7441  737.977   44.952  733.089   64.358  742.633   62.812  252.410   11.150  254.080   10.809 -1.670044 15.52887 
1 1 1   -6  -18   12 o  770.170   18.010  6838.46  317.974  6930.96  450.473  6746.60  448.897  772.731   25.464  762.276   25.725 10.45502 36.19702 
1 1 1   -6  -18   13 o  385.755   10.119  1710.54   89.405  1591.07  127.112  1827.51  125.773  371.391   14.960  398.254   13.797 -26.86292 20.35122 
1 1 1   -6  -18   14 o  158.696   9.5739  290.394   34.668  290.394   34.668   0.0000   0.0000  158.696   9.5739  ?   ?  0.000000 9.573926 
1 1 1   -6  -18   15 o  297.414   12.174  1020.20   82.826  1020.20   82.826   0.0000   0.0000  297.414   12.174  ?   ?  0.000000 12.17372 
1 1 1   -6  -18   16 o  145.806   6.4263  244.520   21.427  236.752   30.611  251.982   30.003  143.185   9.3774  147.790   8.8969 -4.605423 12.92635 
1 1 1   -6  -18   17 o  118.186   6.3892  160.848   17.246  160.230   24.987  161.410   23.834  117.647   9.3413  118.140   8.8649 -0.4929047 12.87812 
1 1 1   -6  -18   18 o  210.068   7.1326  507.666   34.299  538.021   49.242  479.062   47.801  215.895   9.9764  203.652   10.272 12.24324 14.31925 
1 1 1   -6  -18   19 o  152.741   9.1110  269.614   31.757   0.0000   0.0000  269.614   31.757  ?   ?   152.741   9.1110 0.000000 9.111026 
1 1 1   -6  -18   20 o  179.096   9.5121  370.817   38.913   0.0000   0.0000  370.817   38.913  ?   ?   179.096   9.5121 0.000000 9.512078 
1 1 1   -6  -18   21 o  266.280   7.9991  817.215   48.774  868.738   69.494  767.198   68.471  273.869   11.092  257.201   11.643 16.66791 16.08067 
1 1 1   -6  -18   22 o  232.558   7.4873  623.426   39.865  640.046   56.854  607.352   55.912  234.987   10.581  228.869   10.686 6.117950 15.03842 
1 1 1   -6  -18   23 o   68.897   10.318   56.132   15.796   56.132   15.796   0.0000   0.0000   68.897   10.318  ?   ?  0.000000 10.31833 
1 1 1   -6  -18   24 o  302.273   8.6418  1056.51   59.822  1069.54   85.039  1043.74   84.169  302.796   12.276  299.105   12.301 3.691162 17.37913 
1 1 1   -6  -18   25 o  189.407   6.9349  414.101   30.061  430.956   42.947  397.911   42.092  192.577   9.7599  184.974   9.9630 7.602997 13.94696 
1 1 1   -6  -18   27 o  151.990   9.5162  269.224   32.991  269.224   32.991   0.0000   0.0000  151.990   9.5162  ?   ?  0.000000 9.516178 
1 1 1   -6  -18   28 o   85.474   6.6665   84.841   12.959   92.795   18.791   77.628   17.896   88.880   9.3630   81.103   9.8256 7.776741 13.57235 
1 1 1   -6  -18   29 o  312.789   8.9243  1138.66   63.926  1039.91   90.394  1237.45   90.417  296.144   13.349  323.980   12.196 -27.83578 18.08146 
1 1 1   -6  -18   30 o   89.240   9.8462   94.195   19.809   0.0000   0.0000   94.195   19.809  ?   ?    89.240   9.8462 0.000000 9.846172 
1 1 1   -6  -18   31 o  168.310   9.6941  333.470   37.246   0.0000   0.0000  333.470   37.246  ?   ?   168.310   9.6941 0.000000 9.694147 
1 1 1   -6  -18   32 o  110.487   6.8050  142.478   17.152  140.577   23.047  144.839   25.680  108.897   9.3217  110.156   10.288 -1.259064 13.88326 
1 1 1   -6  -18   33 o  118.315   7.2181  164.344   19.485  185.100   27.938  144.688   27.188  124.339   9.8827  109.282   11.002 15.05732 14.78897 
1 1 1   -6  -18   34 o  177.619   7.1367  371.181   29.000  361.726   40.818  380.819   41.210  172.913   10.345  177.590   10.165 -4.677460 14.50291 
1 1 1   -6  -18   35 o  111.549   7.1892  147.561   18.286  146.131   26.106  148.937   25.623  108.927   10.588  110.204   10.260 -1.277435 14.74347 
1 1 1   -6  -18   36 o   24.283   10.301   1.6195   9.9581  -5.1537   14.258   8.0704   13.914   25.288   11.449   31.438   12.632 -6.150234 17.04819 
1 1 1   -6  -18   37 o   35.856   13.611   14.636   15.416   14.636   15.416   0.0000   0.0000   35.856   13.611  ?   ?  0.000000 13.61051 
1 1 1   -6  -18   38 o   24.324   10.260   2.5743   9.7864  -8.6265   14.401   12.186   13.340   23.685   11.006   32.970   12.626 -9.284475 16.74968 
1 1 1   -6  -18   39 o   33.403   11.442   14.456   10.551   2.7909   15.361   24.876   14.518   28.622   12.472   41.837   13.390 -13.21472 18.29875 
1 1 1   -6  -18   40 o   27.861   11.746   5.2542   12.819   0.0000   0.0000   5.2542   12.819  ?   ?    27.861   11.746 0.000000 11.74636 
1 1 1   -6  -18   41 o   13.611   6.7187 -15.0956   7.5874  -8.7818   12.500 -18.7792   9.5476   21.233   9.9914   15.176   7.4996 6.057024 12.49284 
1 1 1   -6  -18   42 o   26.688   10.362   8.0973   9.0755   0.9999   14.386   12.789   11.697   26.058   11.674   31.147   11.848 -5.089394 16.63281 
1 1 1   -6  -18   43 o   24.837   10.721   3.5870   11.136   3.5870   11.136   0.0000   0.0000   24.837   10.721  ?   ?  0.000000 10.72103 
1 1 1   -6  -17    1 o  483.112   12.011  2678.41  133.023  2611.18  189.236  2744.08  187.030  476.391   17.357  488.444   16.728 -12.05295 24.10553 
1 1 1   -6  -17    2 o  373.607   14.077  1604.80  120.352  1604.80  120.352   0.0000   0.0000  373.607   14.077  ?   ?  0.000000 14.07724 
1 1 1   -6  -17    3 o  907.730   29.857  9524.60  620.452  9524.60  620.452   0.0000   0.0000  907.730   29.857  ?   ?  0.000000 29.85681 
1 1 1   -6  -17    4 o  322.111   8.9070  1190.97   65.708  1178.26   93.713  1203.28   92.157  320.140   12.795  323.552   12.448 -3.411865 17.85097 
1 1 1   -6  -17    5 f  219.053   7.2065  550.849   36.140  555.531   51.707  546.378   50.531  219.809   10.290  217.997   10.139 1.812363 14.44597 
1 1 1   -6  -17    6 o  278.598   8.1751  890.964   52.156  836.827   74.441  943.164   73.096  269.753   12.068  286.476   11.152 -16.72308 16.43181 
1 1 1   -6  -17    7 o  678.383   22.711  5306.56  352.701   0.0000   0.0000  5306.56  352.701  ?   ?   678.383   22.711 0.000000 22.71149 
1 1 1   -6  -17    8 o  164.516   9.0692  311.427   34.072   0.0000   0.0000  311.427   34.072  ?   ?   164.516   9.0692 0.000000 9.069225 
1 1 1   -6  -17    9 o  711.734   16.806  5824.05  274.207  5348.11  388.523  6296.39  387.054  680.344   24.953  738.729   22.883 -58.38525 33.85690 
1 1 1   -6  -17   10 o  462.652   11.493  2457.29  121.899  2836.54  173.289  2085.80  171.508  496.549   15.241  425.440   17.623 71.10867 23.29985 
1 1 1   -6  -17   11 o  712.848   16.752  5846.20  273.763  5931.92  387.927  5761.15  386.396  716.357   23.655  705.894   23.912 10.46271 33.63545 
1 1 1   -6  -17   12 o  267.922   7.9689  824.293   48.890  946.456   70.126  708.763   68.196  286.910   10.681  248.107   12.026 38.80252 16.08407 
1 1 1   -6  -17   13 o  396.871   10.312  1809.95   93.744  1748.48  133.295  1870.11  131.864  389.522   14.955  402.952   14.298 -13.42966 20.69003 
1 1 1   -6  -17   14 o  771.337   17.955  6865.94  317.483  7718.21  449.801  6019.79  448.182  815.267   24.093  718.597   27.256 96.67035 36.37811 
1 1 1   -6  -17   15 o  209.004   10.282  503.268   49.111  503.268   49.111   0.0000   0.0000  209.004   10.282  ?   ?  0.000000 10.28158 
1 1 1   -6  -17   16 o  132.859   9.3562  203.873   28.314  203.873   28.314   0.0000   0.0000  132.859   9.3562  ?   ?  0.000000 9.356217 
1 1 1   -6  -17   17 o  367.469   9.7679  1554.35   82.212  1540.86  116.789  1567.61  115.748  365.062   13.981  368.277   13.734 -3.214813 19.59837 
1 1 1   -6  -17   18 o  173.806   6.7155  347.456   26.707  354.178   38.355  341.129   37.210  175.172   9.5878  171.919   9.4781 3.253174 13.48183 
1 1 1   -6  -17   19 o  254.000   7.7934  742.466   45.326  696.900   64.458  787.034   63.749  245.494   11.485  261.070   10.674 -15.57613 15.67959 
1 1 1   -6  -17   20 o  124.973   8.8521  180.725   25.196   0.0000   0.0000  180.725   25.196  ?   ?   124.973   8.8521 0.000000 8.852054 
1 1 1   -6  -17   21 o  266.229   11.288  820.659   68.738   0.0000   0.0000  820.659   68.738  ?   ?   266.229   11.288 0.000000 11.28832 
1 1 1   -6  -17   22 o  139.367   6.4163  223.782   20.444  219.728   29.396  227.580   28.453  137.695   9.3683  140.219   8.8975 -2.523514 12.92016 
1 1 1   -6  -17   23 o  105.041   6.3606  127.372   15.245  156.478   22.096  100.932   21.060  116.197   8.3508   92.908   10.047 23.28917 13.06475 
1 1 1   -6  -17   24 o  134.964   6.4085  210.094   19.771  213.717   28.381  206.676   27.559  135.687   9.1780  133.444   9.0624 2.242737 12.89817 
1 1 1   -6  -17   25 o  158.475   9.2823  291.566   33.575   0.0000   0.0000  291.566   33.575  ?   ?   158.475   9.2823 0.000000 9.282323 
1 1 1   -6  -17   26 o  123.157   6.3965  175.186   17.997  168.758   25.842  181.240   25.079  120.326   9.4442  124.852   8.8191 -4.525146 12.92163 
1 1 1   -6  -17   27 o   85.895   9.2105   86.464   17.854   86.464   17.854   0.0000   0.0000   85.895   9.2105  ?   ?  0.000000 9.210538 
1 1 1   -6  -17   28 o  204.807   10.292  489.520   48.168  489.520   48.168   0.0000   0.0000  204.807   10.292  ?   ?  0.000000 10.29219 
1 1 1   -6  -17   29 o   99.778   6.4943  115.407   14.774  124.440   21.501  107.327   20.335  103.065   9.1968   95.611   9.3990 7.454262 13.14999 
1 1 1   -6  -17   30 o   38.252   10.696   17.632   9.7437   13.320   12.750   23.688   15.108   35.620   12.555   44.509   13.574 -8.888603 18.49023 
1 1 1   -6  -17   31 o  119.978   9.7531  169.645   26.594   0.0000   0.0000  169.645   26.594  ?   ?   119.978   9.7531 0.000000 9.753149 
1 1 1   -6  -17   32 o  104.389   10.206  129.677   24.112   0.0000   0.0000  129.677   24.112  ?   ?   104.389   10.206 0.000000 10.20612 
1 1 1   -6  -17   33 o  119.592   6.8036  167.134   18.576  155.669   25.024  181.205   27.724  114.306   9.6393  123.259   9.8945 -8.952789 13.81364 
1 1 1   -6  -17   34 o  124.706   6.9315  182.594   19.738  184.404   27.515  180.675   28.331  123.897   9.7662  122.385   10.190 1.512321 14.11454 
1 1 1   -6  -17   35 o   37.281   11.642   17.203   11.037   23.637   15.727   10.959   15.492   43.205   13.947   34.609   13.510 8.596588 19.41735 
1 1 1   -6  -17   36 o   31.359   11.377   10.775   10.547 -25.7036   15.100   45.530   14.739   20.180   9.8624   59.892   11.145 -39.71232 14.88201 
1 1 1   -6  -17   37 o   33.750   11.462   13.906   10.584 -13.1617   15.463   37.761   14.517   23.585   11.103   53.576   12.106 -29.99066 16.42631 
1 1 1   -6  -17   38 o   33.823   13.221   12.135   14.852   12.135   14.852   0.0000   0.0000   33.823   13.221  ?   ?  0.000000 13.22079 
1 1 1   -6  -17   39 o   39.438   11.306   20.953   10.750   29.932   15.532   12.697   14.894   45.788   13.720   33.721   13.222 12.06694 19.05445 
1 1 1   -6  -17   40 o   26.746   11.628   2.1609   13.288   0.0000   0.0000   2.1609   13.288  ?   ?    26.746   11.628 0.000000 11.62751 
1 1 1   -6  -17   41 o   36.778   12.542   18.985   12.674   0.0000   0.0000   18.985   12.674  ?   ?    36.778   12.542 0.000000 12.54172 
1 1 1   -6  -17   42 o   26.453   9.9085   8.2250   8.1093   17.358   11.470  -0.9025   11.466   34.890   11.930   23.194   10.404 11.69568 15.82953 
1 1 1   -6  -17   43 f   56.534   8.1653   41.481   10.276   40.678   13.962   42.429   15.178   52.722   11.843   53.009   12.664 -0.2876091 17.33865 
1 1 1   -6  -16    1 o  535.988   13.028  3297.77  160.081  3411.48  227.602  3186.45  225.195  544.461   18.261  526.124   18.701 18.33661 26.13786 
1 1 1   -6  -16    2 o  262.237   7.9291  789.379   47.612  709.012   68.166  865.936   66.531  248.267   12.013  274.523   10.592 -26.25574 16.01526 
1 1 1   -6  -16    3 o  559.340   19.289  3601.51  246.961  3601.51  246.961   0.0000   0.0000  559.340   19.289  ?   ?  0.000000 19.28875 
1 1 1   -6  -16    4 o  299.248   12.170  1029.38   83.314  1029.38   83.314   0.0000   0.0000  299.248   12.170  ?   ?  0.000000 12.17015 
1 1 1   -6  -16    5 o  1001.70   23.017 11551.58  528.555 11464.14  748.421 11638.59  746.561  995.130   32.852  1002.78   32.519 -7.650574 46.22477 
1 1 1   -6  -16    6 o  854.843   19.832  8403.64  388.636  8190.01  550.473  8615.94  548.760  841.953   28.561  863.782   27.749 -21.82916 39.82134 
1 1 1   -6  -16    7 o  686.240   16.150  5410.05  254.074  5610.23  360.172  5211.76  358.465  697.715   22.548  672.331   23.293 25.38440 32.41842 
1 1 1   -6  -16    8 o  394.729   14.461  1791.73  130.633   0.0000   0.0000  1791.73  130.633  ?   ?   394.729   14.461 0.000000 14.46070 
1 1 1   -6  -16    9 o  458.958   16.249  2423.61  170.696   0.0000   0.0000  2423.61  170.696  ?   ?   458.958   16.249 0.000000 16.24936 
1 1 1   -6  -16   10 o  463.946   11.575  2470.65  123.106  2572.50  174.910  2370.67  173.298  472.826   16.160  453.817   16.686 19.00897 23.22897 
1 1 1   -6  -16   11 o  977.103   22.375 11006.24  501.189 12137.84  709.604  9879.83  707.976  1023.24   30.284  921.883   33.556 101.3578 45.20103 
1 1 1   -6  -16   12 o  526.807   12.856  3187.89  155.256  3258.48  220.341  3118.28  218.798  531.746   18.102  520.123   18.379 11.62219 25.79668 
1 1 1   -6  -16   13 o  937.726   21.670 10149.32  465.843 10099.69  659.537 10198.73  658.068  931.606   30.925  936.268   30.701 -4.662170 43.57679 
1 1 1   -6  -16   14 o  260.881   7.8580  781.657   46.942  839.878   67.092  725.826   65.701  270.195   10.854  251.094   11.444 19.10109 15.77243 
1 1 1   -6  -16   15 o  481.569   11.913  2666.29  131.517  2939.61  186.781  2397.54  185.215  504.751   16.163  455.467   17.773 49.28372 24.02305 
1 1 1   -6  -16   16 o  363.167   13.798  1521.54  114.664  1521.54  114.664   0.0000   0.0000  363.167   13.798  ?   ?  0.000000 13.79787 
1 1 1   -6  -16   17 o   29.090   10.773   7.5140   9.5323   7.5140   9.5323   0.0000   0.0000   29.090   10.773  ?   ?  0.000000 10.77252 
1 1 1   -6  -16   18 o   55.713   7.2263   36.243   9.0121   26.404   14.098   43.042   11.719   47.075   12.751   60.582   8.6866 -13.50642 15.42872 
1 1 1   -6  -16   19 o  210.069   7.1278  507.558   34.276  503.844   48.828  511.166   48.126  208.919   10.226  210.467   10.003 -1.547928 14.30527 
1 1 1   -6  -16   20 o  239.782   7.5733  661.667   41.577  692.724   59.337  631.711   58.276  244.889   10.595  233.781   10.904 11.10820 15.20329 
1 1 1   -6  -16   21 o  222.504   10.306  572.310   52.428   0.0000   0.0000  572.310   52.428  ?   ?   222.504   10.306 0.000000 10.30642 
1 1 1   -6  -16   23 o  223.996   7.3546  578.151   37.715  604.430   53.819  552.794   52.867  228.464   10.302  218.403   10.591 10.06082 14.77501 
1 1 1   -6  -16   24 o  109.973   8.8518  140.484   22.128   0.0000   0.0000  140.484   22.128  ?   ?   109.973   8.8518 0.000000 8.851813 
1 1 1   -6  -16   25 o  242.614   7.6358  679.371   42.416  695.877   60.532  663.448   59.452  244.704   10.817  238.902   10.884 5.801117 15.34526 
1 1 1   -6  -16   26 o  176.906   6.7763  361.112   27.430  369.702   39.228  352.894   38.370  178.404   9.6274  174.286   9.6411 4.117477 13.62487 
1 1 1   -6  -16   27 o  131.143   6.3613  198.589   19.067  180.849   27.068  216.063   26.864  124.548   9.5530  136.395   8.6360 -11.84727 12.87792 
1 1 1   -6  -16   28 o  224.945   10.671  590.396   54.872  590.396   54.872   0.0000   0.0000  224.945   10.671  ?   ?  0.000000 10.67137 
1 1 1   -6  -16   29 o  174.151   9.7955  353.919   38.949  353.919   38.949   0.0000   0.0000  174.151   9.7955  ?   ?  0.000000 9.795535 
1 1 1   -6  -16   30 o  212.636   7.2639  523.699   35.357  556.847   50.492  491.809   49.525  218.215   10.121  204.858   10.581 13.35712 14.64254 
1 1 1   -6  -16   31 o  141.871   6.6394  233.333   21.533  247.307   29.929  218.336   31.005  145.384   9.0244  136.251   9.9961 9.133270 13.46710 
1 1 1   -6  -16   32 o  261.343   11.581  810.966   69.209   0.0000   0.0000  810.966   69.209  ?   ?   261.343   11.581 0.000000 11.58065 
1 1 1   -6  -16   33 o  158.360   9.7558  297.200   35.245   0.0000   0.0000  297.200   35.245  ?   ?   158.360   9.7558 0.000000 9.755830 
1 1 1   -6  -16   34 o   62.204   7.5726   45.997   10.576   50.809   13.016   36.647   18.144   64.975   8.9783   53.383   14.468 11.59223 17.02734 
1 1 1   -6  -16   35 o   62.285   9.2895   47.221   12.859   33.083   18.602   60.160   17.795   50.345   14.999   69.436   11.588 -19.09104 18.95331 
1 1 1   -6  -16   36 f   84.021   7.8075   84.505   14.866   66.515   21.439  101.166   20.632   71.473   13.581   90.769   10.085 -19.29595 16.91641 
1 1 1   -6  -16   37 o   71.972   8.2284   62.916   13.333  100.732   19.189   27.620   18.538   90.555   9.3789   45.466   15.168 45.08897 17.83343 
1 1 1   -6  -16   38 o   34.716   13.268   13.351   14.712   13.351   14.712   0.0000   0.0000   34.716   13.268  ?   ?  0.000000 13.26782 
1 1 1   -6  -16   39 o   63.848   13.168   56.115   18.634   56.115   18.634   0.0000   0.0000   63.848   13.168  ?   ?  0.000000 13.16814 
1 1 1   -6  -16   40 o   51.106   10.169   34.300   11.494   22.923   16.778   44.362   15.779   40.372   14.386   56.583   12.498 -16.21046 19.05692 
1 1 1   -6  -16   41 o   20.303   8.7954   0.3992   7.5480   2.3988   10.495  -1.7433   10.863   24.493   10.488   22.675   10.152 1.818022 14.59686 
1 1 1   -6  -16   43 o   31.400   9.5274   13.403   7.4558   10.094   9.3633   19.137   12.325   28.438   10.648   36.026   12.365 -7.588413 16.31832 
1 1 1   -6  -15    1 o  817.555   19.073  7689.74  357.471  7452.46  506.819  7924.63  504.272  802.764   27.581  828.086   26.598 -25.32227 38.31693 
1 1 1   -6  -15    2 o  266.764   7.9277  816.906   48.428  898.791   69.509  739.666   67.509  279.652   10.863  253.595   11.643 26.05739 15.92401 
1 1 1   -6  -15    3 o  273.077   8.0931  856.023   50.608  825.167   72.387  885.525   70.781  267.876   11.817  277.566   11.146 -9.689819 16.24432 
1 1 1   -6  -15    4 o  347.526   13.393  1388.58  106.501  1388.58  106.501   0.0000   0.0000  347.526   13.393  ?   ?  0.000000 13.39307 
1 1 1   -6  -15    5 o  744.915   24.834  6400.48  423.491  6400.48  423.491   0.0000   0.0000  744.915   24.834  ?   ?  0.000000 24.83393 
1 1 1   -6  -15    6 o  1283.04   29.140 19000.13  857.087 19999.15  1213.02 18004.14  1211.19  1311.58   40.392  1243.42   42.554 68.16467 58.67107 
1 1 1   -6  -15    7 o  424.489   10.879  2068.75  105.775  1878.13  150.306  2255.76  148.880  404.025   16.261  442.987   14.681 -38.96146 21.90791 
1 1 1   -6  -15    8 o  601.487   14.487  4154.21  199.753  3698.69  283.242  4604.95  281.752  566.499   21.851  632.533   19.454 -66.03424 29.25608 
1 1 1   -6  -15    9 o  287.606   8.3011  949.491   54.674  995.646   78.125  905.190   76.540  294.323   11.602  280.590   11.926 13.73279 16.63844 
1 1 1   -6  -15   10 o  707.686   23.607  5777.04  382.440   0.0000   0.0000  5777.04  382.440  ?   ?   707.686   23.607 0.000000 23.60651 
1 1 1   -6  -15   11 o  520.816   18.030  3123.17  214.940   0.0000   0.0000  3123.17  214.940  ?   ?   520.816   18.030 0.000000 18.02974 
1 1 1   -6  -15   12 o  1009.43   23.186 11750.81  536.542 11988.24  759.531 11514.31  758.041  1016.05   32.651  995.497   33.263 20.55048 46.61041 
1 1 1   -6  -15   13 o  147.901   6.4415  251.343   21.788  317.546   31.847  193.094   29.873  166.158   8.3880  129.309   10.159 36.84810 13.17434 
1 1 1   -6  -15   14 o  573.464   13.798  3780.25  181.397  3992.98  257.289  3569.99  255.785  588.306   19.103  556.043   20.099 32.26324 27.72902 
1 1 1   -6  -15   15 o  309.159   8.6796  1097.90   61.454  1170.09   87.713  1028.30   86.128  318.862   12.021  298.828   12.601 20.03329 17.41505 
1 1 1   -6  -15   16 o  330.380   9.0383  1254.34   68.390  1399.62   97.565  1114.01   95.893  348.641   12.226  310.829   13.490 37.81198 18.20576 
1 1 1   -6  -15   17 o  227.460   10.610  596.168   55.170  596.168   55.170   0.0000   0.0000  227.460   10.610  ?   ?  0.000000 10.60960 
1 1 1   -6  -15   18 o  410.866   15.126  1952.48  142.226  1952.48  142.226   0.0000   0.0000  410.866   15.126  ?   ?  0.000000 15.12587 
1 1 1   -6  -15   19 o  351.890   9.4510  1425.47   76.171  1557.86  108.435  1296.50  107.023  367.207   12.901  334.715   13.978 32.49176 19.02212 
1 1 1   -6  -15   20 o  250.876   7.7273  724.144   44.388  733.197   63.184  715.322   62.373  251.964   10.965  248.869   10.960 3.095245 15.50305 
1 1 1   -6  -15   21 o  122.423   9.1967  173.549   25.622  173.549   25.622   0.0000   0.0000  122.423   9.1967  ?   ?  0.000000 9.196717 
1 1 1   -6  -15   22 o  200.542   9.8781  464.894   45.273   0.0000   0.0000  464.894   45.273  ?   ?   200.542   9.8781 0.000000 9.878133 
1 1 1   -6  -15   23 o  196.419   9.8046  446.319   44.009   0.0000   0.0000  446.319   44.009  ?   ?   196.419   9.8046 0.000000 9.804598 
1 1 1   -6  -15   24 o  266.433   8.0056  818.718   48.841  870.967   69.583  767.976   68.572  274.040   11.099  257.141   11.663 16.89828 16.10020 
1 1 1   -6  -15   25 f  128.143   6.3703  189.402   18.655  219.203   26.846  161.576   25.941  137.552   8.5559  117.818   9.6901 19.73460 12.92676 
1 1 1   -6  -15   26 o  312.036   8.7978  1126.14   62.870  1207.71   89.474  1046.57   88.361  321.854   12.148  299.254   12.911 22.60052 17.72751 
1 1 1   -6  -15   27 o  351.310   9.5424  1430.90   76.780  1482.53  109.048  1380.15  108.124  355.647   13.399  342.910   13.783 12.73657 19.22219 
1 1 1   -6  -15   28 o  173.404   6.7635  347.202   26.835  363.494   38.406  331.661   37.511  176.807   9.5104  168.807   9.7344 7.999756 13.60905 
1 1 1   -6  -15   29 o  223.065   10.577  580.861   53.933  580.861   53.933   0.0000   0.0000  223.065   10.577  ?   ?  0.000000 10.57695 
1 1 1   -6  -15   30 o  179.829   9.8103  377.684   40.290  377.684   40.290   0.0000   0.0000  179.829   9.8103  ?   ?  0.000000 9.810280 
1 1 1   -6  -15   31 o  175.816   6.7858  357.934   27.299  355.194   38.940  360.582   38.281  174.193   9.7907  175.603   9.5453 -1.410095 13.67373 
1 1 1   -6  -15   32 o   64.207   7.8909   48.619   11.371   36.152   14.905   65.976   17.587   54.207   12.280   74.210   10.642 -20.00297 16.24957 
1 1 1   -6  -15   33 o  114.771   9.8626  156.268   25.698   0.0000   0.0000  156.268   25.698  ?   ?   114.771   9.8626 0.000000 9.862575 
1 1 1   -6  -15   34 o  136.490   10.018  222.454   31.127   0.0000   0.0000  222.454   31.127  ?   ?   136.490   10.018 0.000000 10.01787 
1 1 1   -6  -15   35 f   18.709   8.1608  -0.9909   6.5922   1.6357   7.5036  -9.8762   13.801   21.809   9.0762   23.479   10.863 -1.669893 14.15595 
1 1 1   -6  -15   36 o  114.623   7.1437  155.409   18.678  137.922   26.838  171.834   26.011  105.567   11.263  119.095   9.6086 -13.52859 14.80505 
1 1 1   -6  -15   37 o   88.889   7.5643   94.600   15.268   88.550   22.009  100.213   21.198   83.509   11.827   89.803   10.494 -6.293915 15.81164 
1 1 1   -6  -15   38 o   37.277   11.410   17.891   10.663   16.311   15.392   19.349   14.784   37.085   13.697   39.002   13.536 -1.917351 19.25704 
1 1 1   -6  -15   39 o   85.842   11.452   95.866   21.975   95.866   21.975   0.0000   0.0000   85.842   11.452  ?   ?  0.000000 11.45244 
1 1 1   -6  -15   40 o   44.624   12.820   27.832   13.807   27.832   13.807   0.0000   0.0000   44.624   12.820  ?   ?  0.000000 12.82023 
1 1 1   -6  -15   41 o   33.166   11.411   14.278   10.498   14.278   10.498   0.0000   0.0000   33.166   11.411  ?   ?  0.000000 11.41098 
1 1 1   -6  -15   42 o   26.101   9.6172   7.8680   7.5808   1.4647   9.9520   16.719   11.701   23.298   10.096   34.839   12.045 -11.54172 15.71624 
1 1 1   -6  -15   43 o   36.024   12.613   18.904   12.852   0.0000   0.0000   18.904   12.852  ?   ?    36.024   12.613 0.000000 12.61301 
1 1 1   -6  -15   44 o   10.523   5.2771 -14.9669   5.5030 -20.0490   6.8255  -5.5277   9.3021   11.330   5.7079   18.941   8.8167 -7.610495 10.50308 
1 1 1   -6  -14    1 o  509.096   12.493  2976.56  145.803  3111.51  207.431  2844.77  204.984  519.742   17.434  496.854   18.027 22.88843 25.07802 
1 1 1   -6  -14    2 f  527.095   12.857  3190.78  155.352  3320.04  220.877  3064.24  218.542  536.868   17.972  515.668   18.517 21.20001 25.80453 
1 1 1   -6  -14    3 o  514.221   12.602  3036.21  148.560  3108.56  211.224  2965.39  208.986  519.563   17.760  507.411   17.995 12.15140 25.28302 
1 1 1   -6  -14    4 o  493.138   12.322  2791.76  139.302  2364.53  197.962  3210.81  196.057  452.949   19.108  528.311   16.207 -75.36200 25.05556 
1 1 1   -6  -14    5 o  654.822   22.124  4943.01  331.638  4943.01  331.638   0.0000   0.0000  654.822   22.124  ?   ?  0.000000 22.12416 
1 1 1   -6  -14    6 o  143.612   9.0288  237.500   29.574  237.500   29.574   0.0000   0.0000  143.612   9.0288  ?   ?  0.000000 9.028755 
1 1 1   -6  -14    7 o  294.322   8.4241  994.310   56.780  962.974   80.984  1024.61   79.631  289.414   12.234  298.588   11.656 -9.173950 16.89753 
1 1 1   -6  -14    8 o  619.646   14.733  4408.79  209.285  4663.81  296.805  4156.62  295.150  636.484   20.368  600.693   21.468 35.79089 29.59251 
1 1 1   -6  -14    9 o  730.989   17.221  6139.79  288.584  5582.81  408.876  6692.68  407.368  695.537   25.687  762.059   23.346 -66.52234 34.71128 
1 1 1   -6  -14   10 o  680.306   16.019  5316.75  249.822  5569.05  354.100  5066.71  352.509  695.190   22.248  662.902   23.232 32.28882 32.16674 
1 1 1   -6  -14   11 o  595.053   20.215  4078.77  275.351   0.0000   0.0000  4078.77  275.351  ?   ?   595.053   20.215 0.000000 20.21450 
1 1 1   -6  -14   12 o  1159.97   37.859 15664.36  1005.39   0.0000   0.0000 15664.36  1005.39  ?   ?   1159.97   37.859 0.000000 37.85900 
1 1 1   -6  -14   13 o  545.358   13.172  3415.82  164.675  3855.51  233.693  2982.17  232.086  578.675   17.637  508.528   19.947 70.14664 26.62591 
1 1 1   -6  -14   14 o   65.077   6.8408   49.108   10.053   60.462   15.802   41.388   13.030   71.918   9.8428   59.250   9.9448 12.66731 13.99214 
1 1 1   -6  -14   15 f  583.804   14.044  3918.65  187.959  3953.60  266.536  3884.08  265.098  585.166   19.898  579.978   19.968 5.187988 28.18989 
1 1 1   -6  -14   16 o  135.244   6.2494  210.259   19.323  243.547   28.187  180.742   26.542  145.419   8.4922  125.124   9.3202 20.29549 12.60884 
1 1 1   -6  -14   17 o   66.345   6.8203   51.040   10.226   64.069   16.030   42.101   13.278   74.057   9.6733   59.724   10.054 14.33292 13.95224 
1 1 1   -6  -14   18 o  379.923   14.273  1666.79  124.093  1666.79  124.093   0.0000   0.0000  379.923   14.273  ?   ?  0.000000 14.27340 
1 1 1   -6  -14   19 f  354.316   13.588  1450.62  110.162  1450.62  110.162   0.0000   0.0000  354.316   13.588  ?   ?  0.000000 13.58781 
1 1 1   -6  -14   20 o  144.748   9.3171  242.039   30.752  242.039   30.752   0.0000   0.0000  144.748   9.3171  ?   ?  0.000000 9.317078 
1 1 1   -6  -14   21 o   84.264   6.4799   82.037   12.421   84.362   18.175   79.999   17.014   85.079   9.4796   82.878   9.1050 2.201279 13.14393 
1 1 1   -6  -14   22 o  102.188   8.7656  121.099   20.336   0.0000   0.0000  121.099   20.336  ?   ?   102.188   8.7656 0.000000 8.765587 
1 1 1   -6  -14   23 o   46.591   10.965   26.078   11.515   0.0000   0.0000   26.078   11.515  ?   ?    46.591   10.965 0.000000 10.96495 
1 1 1   -6  -14   24 o  253.188   10.971  742.867   63.529   0.0000   0.0000  742.867   63.529  ?   ?   253.188   10.971 0.000000 10.97132 
1 1 1   -6  -14   25 o   97.179   6.3499  109.087   14.069  111.056   20.360  107.287   19.462   97.647   9.2040   96.004   8.9462 1.642929 12.83540 
1 1 1   -6  -14   26 o  461.580   11.691  2476.96  123.609  2601.44  175.333  2353.97  174.291  469.944   16.300  446.432   17.062 23.51233 23.59612 
1 1 1   -6  -14   27 o  167.815   6.6779  324.904   25.639  340.152   36.767  310.470   35.772  171.175   9.4056  163.473   9.5876 7.702576 13.43084 
1 1 1   -6  -14   28 o  251.958   7.7982  733.732   44.988  770.653   63.990  697.646   63.263  257.227   10.876  244.557   11.315 12.67000 15.69443 
1 1 1   -6  -14   29 o  224.534   7.3838  582.780   37.955  593.715   54.163  572.229   53.204  225.670   10.498  221.538   10.506 4.132187 14.85228 
1 1 1   -6  -14   30 o  102.188   8.8806  122.044   20.597  122.044   20.597   0.0000   0.0000  102.188   8.8806  ?   ?  0.000000 8.880557 
1 1 1   -6  -14   31 o  149.246   9.4100  260.272   32.032  260.272   32.032   0.0000   0.0000  149.246   9.4100  ?   ?  0.000000 9.410038 
1 1 1   -6  -14   32 o   24.236   9.0446   5.2467   6.7440  -5.2504   9.7892   14.729   9.3041   20.956   9.4869   35.245   10.632 -14.28915 14.24936 
1 1 1   -6  -14   33 f  103.949   6.6167  125.776   15.686  107.659   21.288  147.295   23.200   95.217   9.8970  111.786   9.1329 -16.56844 13.46697 
1 1 1   -6  -14   34 o   28.063   12.156  -0.7323   14.415   0.0000   0.0000  -0.7323   14.415  ?   ?    28.063   12.156 0.000000 12.15603 
1 1 1   -6  -14   35 o   40.603   13.893   19.451   15.555   0.0000   0.0000   19.451   15.555  ?   ?    40.603   13.893 0.000000 13.89306 
1 1 1   -6  -14   36 o   37.482   11.376   17.427   10.629   17.427   10.629   0.0000   0.0000   37.482   11.376  ?   ?  0.000000 11.37634 
1 1 1   -6  -14   37 o   66.070   8.7351   53.160   12.906   51.511   18.729   54.651   17.811   62.679   13.438   65.208   12.367 -2.529716 18.26258 
1 1 1   -6  -14   38 o   45.399   10.563   26.448   10.785   12.669   15.067   40.929   15.445   34.813   13.396   55.793   12.398 -20.98040 18.25257 
1 1 1   -6  -14   39 o   59.664   8.2639   43.903   11.000   35.864   14.380   55.240   17.078   51.718   12.308   64.788   11.938 -13.07009 17.14648 
1 1 1   -6  -14   40 o   31.052   11.171   11.503   10.143   11.503   10.143   0.0000   0.0000   31.052   11.171  ?   ?  0.000000 11.17138 
1 1 1   -6  -14   41 o   52.128   11.557   36.835   13.448   36.835   13.448   0.0000   0.0000   52.128   11.557  ?   ?  0.000000 11.55667 
1 1 1   -6  -14   42 o   25.185   10.665   3.4752   10.645   0.0000   0.0000   3.4752   10.645  ?   ?    25.185   10.665 0.000000 10.66531 
1 1 1   -6  -14   43 o   35.999   9.6645   17.567   8.1425   19.898   10.939   14.670   12.194   37.376   11.578   33.041   12.193 4.334785 16.81435 
1 1 1   -6  -14   44 o   23.138   10.169   0.9102   10.409   0.0000   0.0000   0.9102   10.409  ?   ?    23.138   10.169 0.000000 10.16924 
1 1 1   -6  -13    1 o  123.833   6.0938  176.291   17.246  172.079   25.066  180.076   23.764  122.121   9.0172  124.999   8.3409 -2.877846 12.28334 
1 1 1   -6  -13    2 o  657.303   15.635  4969.57  235.589  4906.10  334.388  5032.13  331.973  651.514   22.422  659.946   21.974 -8.432007 31.39405 
1 1 1   -6  -13    3 o  678.452   16.023  5294.17  249.207  5442.21  353.606  5148.09  351.271  686.369   22.503  667.430   22.992 18.93939 32.17237 
1 1 1   -6  -13    4 o  563.278   13.651  3645.01  176.280  3584.35  250.369  3704.64  248.238  557.560   19.619  566.931   19.128 -9.371155 27.39994 
1 1 1   -6  -13    5 o  516.359   17.905  3070.52  211.622   0.0000   0.0000  3070.52  211.622  ?   ?   516.359   17.905 0.000000 17.90469 
1 1 1   -6  -13    6 o  936.605   30.809 10158.83  660.604 10158.83  660.604   0.0000   0.0000  936.605   30.809  ?   ?  0.000000 30.80898 
1 1 1   -6  -13    7 o  162.826   9.2725  305.103   34.468  305.103   34.468   0.0000   0.0000  162.826   9.2725  ?   ?  0.000000 9.272495 
1 1 1   -6  -13    8 f  850.354   19.756  8314.94  385.124  7963.44  545.503  8664.24  543.797  830.229   28.705  866.326   27.416 -36.09735 39.69377 
1 1 1   -6  -13    9 o  457.968   11.561  2408.12  121.278  2112.22  172.198  2699.36  170.835  428.388   17.572  484.582   15.398 -56.19366 23.36370 
1 1 1   -6  -13   10 o  726.582   24.261  6086.93  403.529  6086.93  403.529   0.0000   0.0000  726.582   24.261  ?   ?  0.000000 24.26052 
1 1 1   -6  -13   11 o  1060.96   24.332 12968.39  591.792 12804.85  837.701 13131.31  836.141  1050.89   34.820  1064.39   34.312 -13.50171 48.88530 
1 1 1   -6  -13   12 o  633.002   21.348  4617.59  309.348   0.0000   0.0000  4617.59  309.348  ?   ?   633.002   21.348 0.000000 21.34839 
1 1 1   -6  -13   13 o  266.588   11.194  817.097   68.257   0.0000   0.0000  817.097   68.257  ?   ?   266.588   11.194 0.000000 11.19368 
1 1 1   -6  -13   14 o  471.844   11.738  2556.05  126.967  2662.91  180.313  2450.96  178.814  480.961   16.378  461.331   16.937 19.63013 23.56013 
1 1 1   -6  -13   15 o  521.044   12.722  3118.78  151.959  3302.47  215.660  2937.64  214.154  535.341   17.597  504.722   18.540 30.61887 25.56124 
1 1 1   -6  -13   16 o   94.185   6.2711  102.195   13.463  125.936   20.535   84.299   17.829  104.397   8.6583   85.196   9.2787 19.20129 12.69091 
1 1 1   -6  -13   17 f  335.083   9.1235  1290.17   70.018  1456.29   99.849  1129.45   98.212  355.676   12.264  312.995   13.721 42.68115 18.40316 
1 1 1   -6  -13   18 o  609.971   14.564  4288.46  203.656  4699.75  288.784  3881.54  287.248  636.756   19.807  577.963   21.719 58.79382 29.39442 
1 1 1   -6  -13   19 o  212.960   10.257  522.800   49.930  522.800   49.930   0.0000   0.0000  212.960   10.257  ?   ?  0.000000 10.25749 
1 1 1   -6  -13   20 o  255.048   11.191  750.674   65.274  750.674   65.274   0.0000   0.0000  255.048   11.191  ?   ?  0.000000 11.19116 
1 1 1   -6  -13   21 o  119.856   6.3125  165.417   17.283  172.374   24.988  159.036   23.931  122.077   8.9919  117.235   8.9726 4.842094 12.70283 
1 1 1   -6  -13   22 o  280.165   11.593  907.719   74.299   0.0000   0.0000  907.719   74.299  ?   ?   280.165   11.593 0.000000 11.59343 
1 1 1   -6  -13   23 o  155.546   6.4767  278.512   23.044  320.504   33.310  239.969   31.913  166.601   8.7524  143.952   9.7277 22.64838 13.08556 
1 1 1   -6  -13   24 o  282.356   11.679  924.110   75.434   0.0000   0.0000  924.110   75.434  ?   ?   282.356   11.679 0.000000 11.67914 
1 1 1   -6  -13   25 o  195.911   9.8177  444.498   43.952   0.0000   0.0000  444.498   43.952  ?   ?   195.911   9.8177 0.000000 9.817690 
1 1 1   -6  -13   26 o  183.266   6.8361  387.197   28.670  397.113   41.057  377.760   40.052  185.066   9.7116  180.486   9.7159 4.579117 13.73733 
1 1 1   -6  -13   27 o  367.134   9.8323  1561.74   82.677  1612.05  117.467  1512.36  116.387  371.065   13.833  359.212   14.161 11.85278 19.79668 
1 1 1   -6  -13   28 o   57.673   10.547   39.782   13.430   39.782   13.430   0.0000   0.0000   57.673   10.547  ?   ?  0.000000 10.54677 
1 1 1   -6  -13   29 f  110.995   6.3183  142.391   16.011  155.360   22.931  130.056   22.364  115.538   8.7220  105.531   9.3408 10.00787 12.77983 
1 1 1   -6  -13   30 o   72.584   6.7424   61.302   11.091   54.883   15.942   67.323   15.439   67.875   10.591   75.662   9.0827 -7.786613 13.95244 
1 1 1   -6  -13   31 o  174.656   9.7825  356.252   39.012  356.252   39.012   0.0000   0.0000  174.656   9.7825  ?   ?  0.000000 9.782496 
1 1 1   -6  -13   32 o   22.336   9.5850  -0.3706   8.8011  -0.3706   8.8011   0.0000   0.0000   22.336   9.5850  ?   ?  0.000000 9.584963 
1 1 1   -6  -13   33 o   22.348   8.7025   3.6675   6.4155   7.2205   9.2342   0.3525   8.9196   28.257   10.576   22.891   9.7311 5.365793 14.37147 
1 1 1   -6  -13   34 o   58.270   8.1278   40.421   10.562   44.850   13.528   33.507   16.903   60.888   10.042   51.644   13.951 9.244434 17.18911 
1 1 1   -6  -13   35 o  112.418   10.111  151.708   25.780   0.0000   0.0000  151.708   25.780  ?   ?   112.418   10.111 0.000000 10.11141 
1 1 1   -6  -13   36 f   33.704   12.969   10.537   14.122   0.0000   0.0000   10.537   14.122  ?   ?    33.704   12.969 0.000000 12.96918 
1 1 1   -6  -13   37 o   74.409   9.2956   67.490   15.511   67.490   15.511   0.0000   0.0000   74.409   9.2956  ?   ?  0.000000 9.295633 
1 1 1   -6  -13   38 o  149.993   6.8762  266.771   23.581  245.527   33.118  288.617   33.585  140.985   10.318  153.655   9.5821 -12.67023 14.08132 
1 1 1   -6  -13   39 o   47.279   9.0718   28.110   9.4750   32.900   12.071   20.423   15.292   50.428   10.769   39.735   13.768 10.69302 17.47961 
1 1 1   -6  -13   40 o   89.136   9.8252  100.422   19.744  100.422   19.744   0.0000   0.0000   89.136   9.8252  ?   ?  0.000000 9.825248 
1 1 1   -6  -13   41 f   48.063   11.737   31.399   12.818   31.399   12.818   0.0000   0.0000   48.063   11.737  ?   ?  0.000000 11.73657 
1 1 1   -6  -13   42 o   23.281   9.8604   2.4058   9.1011   2.4058   9.1011   0.0000   0.0000   23.281   9.8604  ?   ?  0.000000 9.860367 
1 1 1   -6  -13   43 o   27.062   9.6864   8.9080   7.6149   2.4694   10.057   17.560   11.658   23.922   10.255   35.438   12.029 -11.51585 15.80755 
1 1 1   -6  -13   44 o   18.344   8.0460  -0.2720   6.4858   4.5629   8.4525  -7.1948   10.114   23.786   9.7392   19.276   9.0443 4.510658 13.29101 
1 1 1   -6  -12    1 o  524.240   12.869  3158.71  154.661  3164.57  219.915  3152.98  217.550  523.678   18.347  522.747   18.182 0.9302368 25.82978 
1 1 1   -6  -12    2 o  412.060   10.601  1951.04  100.053  2058.98  142.682  1846.62  140.339  422.831   14.742  400.327   15.320 22.50391 21.26145 
1 1 1   -6  -12    3 o  295.698   8.5258  1004.18   57.734  915.388   82.614  1088.95   80.716  281.952   12.815  307.702   11.463 -25.75040 17.19350 
1 1 1   -6  -12    4 o  326.904   9.0906  1227.32   68.060  1075.76   97.192  1373.16   95.336  305.615   13.909  345.549   12.054 -39.93405 18.40514 
1 1 1   -6  -12    5 o  425.296   10.822  2077.73  105.425  2240.33  150.161  1919.67  148.048  441.222   14.867  408.274   15.848 32.94855 21.72990 
1 1 1   -6  -12    6 o  649.699   15.538  4851.60  231.417  4408.75  328.278  5289.07  326.277  617.867   23.218  677.264   21.041 -59.39697 31.33321 
1 1 1   -6  -12    7 o  232.547   10.655  621.849   56.650  621.849   56.650   0.0000   0.0000  232.547   10.655  ?   ?  0.000000 10.65479 
1 1 1   -6  -12    8 o  832.163   27.519  7998.85  524.256  7998.85  524.256   0.0000   0.0000  832.163   27.519  ?   ?  0.000000 27.51906 
1 1 1   -6  -12    9 o  146.703   6.2850  247.218   21.088  233.910   30.334  259.667   29.337  142.498   9.3371  150.226   8.5541 -7.727631 12.66310 
1 1 1   -6  -12   10 o  1187.07   27.070 16245.32  736.660 16494.34  1042.66 15997.12  1040.93  1192.15   38.201  1173.82   38.736 18.32922 54.40380 
1 1 1   -6  -12   11 o  850.920   19.852  8326.01  387.248  7316.76  548.378  9329.94  546.928  795.469   30.126  899.241   26.560 -103.7718 40.16251 
1 1 1   -6  -12   12 f  139.247   6.3143  222.784   20.104  259.355   29.381  190.586   27.568  150.130   8.5724  128.553   9.4200 21.57709 12.73669 
1 1 1   -6  -12   13 o  949.712   31.119 10444.56  676.600   0.0000   0.0000 10444.56  676.600  ?   ?   949.712   31.119 0.000000 31.11912 
1 1 1   -6  -12   14 o  510.520   17.743  3001.01  207.339   0.0000   0.0000  3001.01  207.339  ?   ?   510.520   17.743 0.000000 17.74310 
1 1 1   -6  -12   15 o  352.978   9.4676  1430.73   76.541  1467.09  108.926  1395.26  107.577  357.121   13.328  348.241   13.501 8.880188 18.97159 
1 1 1   -6  -12   16 o  330.747   9.0392  1256.34   68.473  1425.63   97.692  1092.86   96.001  352.082   12.122  308.059   13.628 44.02252 18.23860 
1 1 1   -6  -12   17 o  396.071   10.254  1802.76   93.023  2002.67  132.389  1607.81  130.734  417.035   13.867  373.421   15.304 43.61407 20.65225 
1 1 1   -6  -12   18 o  270.182   11.531  840.822   71.259  840.822   71.259   0.0000   0.0000  270.182   11.531  ?   ?  0.000000 11.53139 
1 1 1   -6  -12   19 o  197.505   6.9337  448.293   31.345  511.793   45.294  389.935   43.422  210.829   9.3953  183.870   10.343 26.95929 13.97332 
1 1 1   -6  -12   20 o  528.240   18.516  3241.11  223.879  3241.11  223.879   0.0000   0.0000  528.240   18.516  ?   ?  0.000000 18.51630 
1 1 1   -6  -12   22 f  196.505   6.9457  444.221   31.240  432.381   44.597  455.628   43.773  193.473   10.090  198.685   9.6393 -5.211990 13.95438 
1 1 1   -6  -12   23 o  289.107   8.3583  962.677   55.338  1047.63   78.884  880.364   77.649  300.979   11.454  275.674   12.318 25.30505 16.82023 
1 1 1   -6  -12   24 o   61.768   6.9954   44.428   9.7313   44.688   14.370   44.207   13.226   61.359   10.599   61.169   9.7594 0.1900406 14.40766 
1 1 1   -6  -12   25 o  212.285   10.063  521.700   48.831   0.0000   0.0000  521.700   48.831  ?   ?   212.285   10.063 0.000000 10.06279 
1 1 1   -6  -12   26 f  190.360   9.7097  419.872   42.232   0.0000   0.0000  419.872   42.232  ?   ?   190.360   9.7097 0.000000 9.709747 
1 1 1   -6  -12   27 o  138.822   6.3910  222.257   20.284  202.558   28.997  241.134   28.385  131.981   9.6506  144.257   8.6227 -12.27528 12.94158 
1 1 1   -6  -12   28 o  145.514   6.4599  244.299   21.496  255.897   30.798  233.283   30.016  148.468   9.0922  141.691   9.2922 6.777573 13.00054 
1 1 1   -6  -12   29 o  164.307   6.6437  311.599   24.973  330.684   35.761  293.432   34.889  168.726   9.2811  158.827   9.6275 9.898483 13.37266 
1 1 1   -6  -12   30 o   39.283   8.8537   18.577   7.7817   11.455   11.190   25.248   10.829   33.355   11.762   45.691   10.551 -12.33686 15.80107 
1 1 1   -6  -12   31 o  200.096   7.0993  463.138   32.513  448.013   46.469  477.644   45.508  195.783   10.391  202.370   9.8389 -6.587357 14.30982 
1 1 1   -6  -12   32 o  254.173   11.404  759.737   66.278  759.737   66.278   0.0000   0.0000  254.173   11.404  ?   ?  0.000000 11.40371 
1 1 1   -6  -12   33 o  167.986   9.7542  331.436   37.402  331.436   37.402   0.0000   0.0000  167.986   9.7542  ?   ?  0.000000 9.754209 
1 1 1   -6  -12   34 o   89.911   6.4005   94.201   13.106  102.259   18.958   86.825   18.138   92.977   9.0074   85.483   9.4115 7.493874 13.02721 
1 1 1   -6  -12   35 o  164.027   6.8915  314.255   25.856  299.216   36.094  330.107   37.056  158.429   9.9890  166.585   9.7458 -8.156708 13.95570 
1 1 1   -6  -12   36 f  156.254   9.8807  293.041   35.212   0.0000   0.0000  293.041   35.212  ?   ?   156.254   9.8807 0.000000 9.880737 
1 1 1   -6  -12   37 o   39.486   13.411   18.939   14.490   0.0000   0.0000   18.939   14.490  ?   ?    39.486   13.411 0.000000 13.41084 
1 1 1   -6  -12   38 o   56.760   7.7611   38.986   9.8345   33.061   12.241   49.771   16.516   50.990   10.808   62.233   12.012 -11.24366 16.15877 
1 1 1   -6  -12   39 o   78.308   10.387   77.170   18.187   77.170   18.187   0.0000   0.0000   78.308   10.387  ?   ?  0.000000 10.38716 
1 1 1   -6  -12   40 o   31.024   9.9083   12.038   7.9526   12.681   9.9574   10.904   13.215   32.186   11.112   32.263   12.511 -0.7707596E-01 16.73283 
1 1 1   -6  -12   41 o   26.049   11.208   2.0666   12.093   0.0000   0.0000   2.0666   12.093  ?   ?    26.049   11.208 0.000000 11.20787 
1 1 1   -6  -12   42 f   28.769   10.948   9.0749   9.9908   9.0749   9.9908   0.0000   0.0000   28.769   10.948  ?   ?  0.000000 10.94841 
1 1 1   -6  -12   43 o   62.207   10.932   52.474   15.021   52.474   15.021   0.0000   0.0000   62.207   10.932  ?   ?  0.000000 10.93223 
1 1 1   -6  -12   44 o   53.608   8.6854   37.296   10.309   41.286   13.411   31.535   16.116   54.541   11.104   45.000   14.071 9.540974 17.92485 
1 1 1   -6  -11    1 o  372.110   13.924  1594.38  118.567   0.0000   0.0000  1594.38  118.567  ?   ?   372.110   13.924 0.000000 13.92385 
1 1 1   -6  -11    2 o   97.236   5.8992  108.834   13.088  125.171   19.129   94.455   17.946  104.132   8.0762   90.295   8.7806 13.83677 11.93000 
1 1 1   -6  -11    3 o  432.686   11.008  2151.59  109.097  2275.38  155.413  2031.33  153.184  444.433   15.277  419.797   15.947 24.63602 22.08320 
1 1 1   -6  -11    4 o  298.976   8.5448  1026.60   58.505  1032.05   83.752  1021.42   81.761  299.458   12.226  297.932   11.996 1.525665 17.12775 
1 1 1   -6  -11    5 o  291.878   8.4144  978.327   56.243  979.131   80.478  977.560   78.634  291.711   12.060  291.501   11.792 0.2097778 16.86697 
1 1 1   -6  -11    6 o  1089.30   25.113 13714.15  627.114 13120.01  887.989 14305.31  885.760  1059.94   36.600  1107.74   34.924 -47.80603 50.58870 
1 1 1   -6  -11    7 o  407.668   10.554  1908.63   98.548  1843.75  140.301  1971.81  138.454  400.243   15.319  414.004   14.611 -13.76089 21.16993 
1 1 1   -6  -11    8 o  410.828   15.106  1941.48  142.030  1941.48  142.030   0.0000   0.0000  410.828   15.106  ?   ?  0.000000 15.10636 
1 1 1   -6  -11    9 o  719.568   24.079  5970.74  396.644  5970.74  396.644   0.0000   0.0000  719.568   24.079  ?   ?  0.000000 24.07921 
1 1 1   -6  -11   10 o  767.642   17.994  6771.60  316.648  6394.80  448.761  7145.20  446.860  744.442   26.337  787.252   24.791 -42.80975 36.16990 
1 1 1   -6  -11   11 o  222.559   7.2731  568.594   37.058  551.174   52.974  585.289   51.859  218.935   10.586  225.658   10.050 -6.723267 14.59696 
1 1 1   -6  -11   12 o  996.951   22.959 11441.52  524.712 10967.34  742.858 11913.66  741.255  973.205   33.346  1014.80   31.903 -41.59509 46.14912 
1 1 1   -6  -11   13 o  476.519   11.865  2605.98  129.616  2542.09  184.104  2668.78  182.517  470.016   17.115  481.660   16.554 -11.64481 23.81104 
1 1 1   -6  -11   14 o  1689.79   55.431 33748.23  2144.35   0.0000   0.0000 33748.23  2144.35  ?   ?   1689.79   55.431 0.000000 55.43094 
1 1 1   -6  -11   15 o  771.774   25.603  6885.05  452.356   0.0000   0.0000  6885.05  452.356  ?   ?   771.774   25.603 0.000000 25.60312 
1 1 1   -6  -11   16 o  470.769   11.720  2544.93  126.487  2657.11  179.675  2434.71  178.094  480.345   16.341  459.699   16.929 20.64655 23.52851 
1 1 1   -6  -11   17 o  251.658   11.123  728.792   64.011  728.792   64.011   0.0000   0.0000  251.658   11.123  ?   ?  0.000000 11.12295 
1 1 1   -6  -11   18 o  525.094   12.808  3171.15  154.175  3414.12  218.841  2931.72  217.240  543.748   17.579  503.544   18.853 40.20364 25.77698 
1 1 1   -6  -11   19 f  340.619   9.2508  1333.82   72.168  1395.71  102.872  1273.85  101.269  347.953   12.919  332.332   13.319 15.62015 18.55564 
1 1 1   -6  -11   20 o  200.301   9.7453  462.366   44.614   0.0000   0.0000  462.366   44.614  ?   ?   200.301   9.7453 0.000000 9.745344 
1 1 1   -6  -11   21 o  219.743   10.454  557.094   52.511  557.094   52.511   0.0000   0.0000  219.743   10.454  ?   ?  0.000000 10.45391 
1 1 1   -6  -11   22 o  161.696   9.4937  301.965   35.036  301.965   35.036   0.0000   0.0000  161.696   9.4937  ?   ?  0.000000 9.493679 
1 1 1   -6  -11   23 o  134.991   6.3008  209.773   19.445  222.182   28.281  198.648   26.778  138.641   8.9461  131.059   8.9667 7.582413 12.66629 
1 1 1   -6  -11   24 o  168.791   6.6421  327.955   25.651  341.166   36.857  315.546   35.722  171.805   9.3937  165.196   9.4723 6.608292 13.34045 
1 1 1   -6  -11   25 o  396.710   10.364  1819.05   94.173  1856.58  133.852  1782.27  132.521  399.134   14.654  390.984   14.812 8.149353 20.83559 
1 1 1   -6  -11   26 o  405.837   15.022  1925.69  139.516   0.0000   0.0000  1925.69  139.516  ?   ?   405.837   15.022 0.000000 15.02188 
1 1 1   -6  -11   27 o   37.009   10.998   16.090   10.012   0.0000   0.0000   16.090   10.012  ?   ?    37.009   10.998 0.000000 10.99817 
1 1 1   -6  -11   28 o  314.987   12.760  1158.61   91.950  1158.61   91.950   0.0000   0.0000  314.987   12.760  ?   ?  0.000000 12.76032 
1 1 1   -6  -11   29 o  141.744   6.4560  231.872   20.923  207.811   29.988  254.694   29.206  133.548   9.8649  148.183   8.6350 -14.63495 13.11031 
1 1 1   -6  -11   30 o  128.952   6.3643  192.068   18.756  224.482   27.001  161.845   26.073  139.035   8.5122  117.711   9.7496 21.32449 12.94265 
1 1 1   -6  -11   31 o  151.339   6.5571  264.707   22.695  271.841   32.573  257.977   31.639  152.726   9.3482  148.773   9.3236 3.953217 13.20298 
1 1 1   -6  -11   32 o  161.093   6.6596  300.231   24.541  304.262   35.261  296.444   34.175  161.383   9.5740  159.344   9.3975 2.038879 13.41546 
1 1 1   -6  -11   33 o  135.358   9.3788  214.875   28.922  214.875   28.922   0.0000   0.0000  135.358   9.3788  ?   ?  0.000000 9.378752 
1 1 1   -6  -11   34 o   79.428   9.2234   74.869   16.483   74.869   16.483   0.0000   0.0000   79.428   9.2234  ?   ?  0.000000 9.223418 
1 1 1   -6  -11   35 o  116.125   6.2815  157.087   16.660  151.109   23.732  162.896   23.393  112.836   9.2559  117.386   8.7559 -4.551033 12.74119 
1 1 1   -6  -11   36 f   39.869   9.4749   19.622   8.5315   9.6792   10.258   41.928   15.365   30.742   11.210   57.836   11.983 -27.09442 16.40908 
1 1 1   -6  -11   37 o   81.759   10.883   82.416   19.892   0.0000   0.0000   82.416   19.892  ?   ?    81.759   10.883 0.000000 10.88331 
1 1 1   -6  -11   39 o   33.284   8.8129   13.904   6.8294   15.748   7.6876   7.0008   14.875   35.302   9.3516   31.392   12.894 3.909710 15.92813 
1 1 1   -6  -11   40 o   25.446   11.078   0.3980   12.097   0.0000   0.0000   0.3980   12.097  ?   ?    25.446   11.078 0.000000 11.07794 
1 1 1   -6  -11   41 o  141.803   6.8805  241.773   22.300  215.564   31.590  267.807   31.485  129.653   10.724  146.308   9.4374 -16.65547 14.28544 
1 1 1   -6  -11   42 o   69.236   7.2483   58.666   11.334   54.047   15.880   63.462   16.182   63.715   11.285   69.817   10.429 -6.102112 15.36652 
1 1 1   -6  -11   43 o   42.813   11.861   25.802   12.042   25.802   12.042   0.0000   0.0000   42.813   11.861  ?   ?  0.000000 11.86122 
1 1 1   -6  -11   44 o   30.666   11.187   11.994   10.217   11.994   10.217   0.0000   0.0000   30.666   11.187  ?   ?  0.000000 11.18657 
1 1 1   -6  -10    1 o  145.264   8.8702  243.059   29.398   0.0000   0.0000  243.059   29.398  ?   ?   145.264   8.8702 0.000000 8.870164 
1 1 1   -6  -10    2 o  413.429   15.062  1968.68  142.516   0.0000   0.0000  1968.68  142.516  ?   ?   413.429   15.062 0.000000 15.06228 
1 1 1   -6  -10    3 o  511.485   12.613  3006.47  147.891  3020.88  210.265  2992.37  208.050  511.723   17.952  509.319   17.846 2.404449 25.31318 
1 1 1   -6  -10    4 o  527.104   12.822  3193.31  154.937  3562.59  220.288  2831.79  217.959  555.864   17.308  495.166   19.238 60.69760 25.87784 
1 1 1   -6  -10    5 o  379.058   9.9625  1650.70   86.496  1789.56  123.397  1516.57  121.279  394.304   13.672  362.834   14.611 31.47058 20.00981 
1 1 1   -6  -10    6 o  387.131   10.200  1721.67   90.440  1594.58  128.927  1844.79  126.901  372.050   15.148  400.378   13.847 -28.32797 20.52294 
1 1 1   -6  -10    7 o  413.830   10.714  1967.19  101.554  1804.62  144.621  2125.33  142.639  395.817   15.971  429.779   14.498 -33.96219 21.57011 
1 1 1   -6  -10    8 o  848.940   19.753  8295.92  384.427  8047.17  544.752  8542.69  542.578  833.723   28.544  859.318   27.579 -25.59521 39.69067 
1 1 1   -6  -10    9 o  383.420   14.369  1690.62  126.076  1690.62  126.076   0.0000   0.0000  383.420   14.369  ?   ?  0.000000 14.36910 
1 1 1   -6  -10   10 o  1167.35   38.062 15818.39  1017.23 15818.39  1017.23   0.0000   0.0000  1167.35   38.062  ?   ?  0.000000 38.06250 
1 1 1   -6  -10   11 o  1251.03   28.607 18051.32  820.422 17337.59  1161.28 18762.53  1159.22  1221.17   41.543  1271.14   39.830 -49.96350 57.55204 
1 1 1   -6  -10   12 o  334.950   9.1854  1287.78   70.464  1201.86  100.454  1371.00   98.867  323.295   13.584  345.411   12.506 -22.11606 18.46474 
1 1 1   -6  -10   13 o  458.602   11.528  2414.88  121.101  2354.98  172.121  2473.61  170.417  452.447   16.623  463.773   16.053 -11.32651 23.10899 
1 1 1   -6  -10   14 o  493.119   17.228  2798.21  194.459   0.0000   0.0000  2798.21  194.459  ?   ?   493.119   17.228 0.000000 17.22836 
1 1 1   -6  -10   15 o  835.803   27.572  8078.87  527.573   0.0000   0.0000  8078.87  527.573  ?   ?   835.803   27.572 0.000000 27.57241 
1 1 1   -6  -10   16 o  795.586   26.357  7324.40  480.054   0.0000   0.0000  7324.40  480.054  ?   ?   795.586   26.357 0.000000 26.35748 
1 1 1   -6  -10   17 o  316.815   8.8335  1152.70   64.094  1164.12   91.463  1141.67   89.843  318.071   12.568  314.994   12.466 3.077240 17.70237 
1 1 1   -6  -10   18 o  499.310   12.293  2865.69  140.711  3032.23  199.826  2701.90  198.174  512.676   17.026  483.747   17.901 28.92957 24.70495 
1 1 1   -6  -10   19 o  435.205   15.632  2186.44  155.704   0.0000   0.0000  2186.44  155.704  ?   ?   435.205   15.632 0.000000 15.63200 
1 1 1   -6  -10   20 o  280.603   8.2019  905.096   52.703  955.527   75.396  856.907   73.700  287.938   11.445  272.599   11.822 15.33932 16.45417 
1 1 1   -6  -10   21 o  466.438   11.681  2507.76  124.809  2620.12  177.446  2397.74  175.582  475.533   16.302  454.707   16.873 20.82645 23.46173 
1 1 1   -6  -10   22 o   75.709   9.8201   67.066   16.642   67.066   16.642   0.0000   0.0000   75.709   9.8201  ?   ?  0.000000 9.820135 
1 1 1   -6  -10   23 o  206.134   10.247  490.844   48.273  490.844   48.273   0.0000   0.0000  206.134   10.247  ?   ?  0.000000 10.24747 
1 1 1   -6  -10   24 o  399.072   10.405  1838.22   95.114  1841.99  135.264  1834.54  133.770  398.055   14.849  397.298   14.713 0.7567444 20.90369 
1 1 1   -6  -10   25 o  299.140   8.5613  1031.61   58.650  1066.41   83.743  998.113   82.166  303.295   12.068  293.358   12.245 9.936707 17.19255 
1 1 1   -6  -10   26 o  180.158   6.7826  373.902   27.962  366.108   40.110  381.271   39.002  177.768   9.8813  181.512   9.4052 -3.744141 13.64177 
1 1 1   -6  -10   27 o  542.873   19.219  3494.47  238.801   0.0000   0.0000  3494.47  238.801  ?   ?   542.873   19.219 0.000000 19.21874 
1 1 1   -6  -10   28 o  258.442   11.167  776.609   66.006   0.0000   0.0000  776.609   66.006  ?   ?   258.442   11.167 0.000000 11.16724 
1 1 1   -6  -10   29 o  228.258   7.4511  601.501   38.937  638.404   55.700  566.235   54.451  234.380   10.392  220.586   10.801 13.79419 14.98865 
1 1 1   -6  -10   30 f  398.879   10.493  1849.87   95.864  1878.11  136.339  1822.25  134.820  399.040   14.930  393.008   14.992 6.032379 21.15812 
1 1 1   -6  -10   31 o  197.603   7.0749  451.352   31.997  425.681   45.832  475.760   44.692  190.925   10.512  202.155   9.6717 -11.22990 14.28438 
1 1 1   -6  -10   32 o  156.152   6.5760  281.943   23.487  275.542   33.567  288.083   32.876  153.617   9.5795  157.209   9.1620 -3.591080 13.25556 
1 1 1   -6  -10   33 o  110.284   6.2348  140.927   15.699  147.523   22.322  134.472   22.082  112.271   8.7419  107.071   9.0819 5.199966 12.60560 
1 1 1   -6  -10   34 f   64.313   9.7495   49.545   13.924   49.545   13.924   0.0000   0.0000   64.313   9.7495  ?   ?  0.000000 9.749493 
1 1 1   -6  -10   35 o   43.926   10.186   23.717   10.058   23.717   10.058   0.0000   0.0000   43.926   10.186  ?   ?  0.000000 10.18640 
1 1 1   -6  -10   36 o   67.675   6.4528   53.822   9.8899   47.958   13.865   59.896   14.111   62.777   9.9671   70.679   8.9063 -7.901703 13.36659 
1 1 1   -6  -10   37 o   55.163   7.7417   36.532   9.5210   34.095   11.787   41.106   16.151   52.446   10.171   56.699   12.738 -4.253403 16.29994 
1 1 1   -6  -10   39 f   74.945   10.946   70.871   18.251   0.0000   0.0000   70.871   18.251  ?   ?    74.945   10.946 0.000000 10.94611 
1 1 1   -6  -10   40 o   82.305   7.0805   81.417   13.230   53.494   17.518  118.478   20.182   63.539   12.473   98.005   9.0865 -34.46641 15.43141 
1 1 1   -6  -10   41 o   76.149   7.1796   70.243   12.385   67.326   17.001   73.542   18.079   72.383   10.556   75.558   10.740 -3.174881 15.05917 
1 1 1   -6  -10   42 f   84.616   6.8531   86.634   13.180   79.496   18.561   93.894   18.719   78.270   10.618   85.961   9.6661 -7.691063 14.35864 
1 1 1   -6  -10   43 f   31.375   9.1490   12.826   6.9839   22.226   9.6796   2.6192   10.087   40.628   10.362   24.282   10.336 16.34633 14.63565 
1 1 1   -6  -10   44 o   30.801   13.712   3.8429   19.519   0.0000   0.0000   3.8429   19.519  ?   ?    30.801   13.712 0.000000 13.71156 
1 1 1   -6   -9    1 f  826.484   19.287  7865.96  365.426   0.0000   0.0000  7865.96  365.426  ?   ?   826.484   19.287 0.000000 19.28706 
1 1 1   -6   -9    2 o  322.280   12.692  1194.97   93.585   0.0000   0.0000  1194.97   93.585  ?   ?   322.280   12.692 0.000000 12.69185 
1 1 1   -6   -9    3 o  831.734   27.596  8029.15  525.447   0.0000   0.0000  8029.15  525.447  ?   ?   831.734   27.596 0.000000 27.59606 
1 1 1   -6   -9    4 o  809.596   26.895  7607.18  498.461   0.0000   0.0000  7607.18  498.461  ?   ?   809.596   26.895 0.000000 26.89472 
1 1 1   -6   -9    5 o  348.837   9.4315  1397.86   75.353  1475.71  107.615  1322.97  105.546  358.067   13.132  338.949   13.611 19.11734 18.91360 
1 1 1   -6   -9    6 o  504.207   12.462  2921.13  144.039  2911.53  204.822  2930.53  202.600  502.426   17.811  504.109   17.558 -1.682648 25.01059 
1 1 1   -6   -9    7 o  164.823   6.5377  312.068   24.653  289.962   35.621  332.393   34.156  158.638   9.8434  169.971   8.7957 -11.33292 13.20064 
1 1 1   -6   -9    8 o  371.118   9.8827  1581.66   84.004  1487.59  119.838  1672.53  117.787  359.498   14.571  381.333   13.495 -21.83493 19.86064 
1 1 1   -6   -9    9 o  1528.12   34.866 27093.28  1221.39 26944.76  1728.49 27241.40  1726.13  1513.63   49.881  1522.22   49.531 -8.587280 70.29558 
1 1 1   -6   -9   10 o  621.767   21.162  4453.23  301.192  4453.23  301.192   0.0000   0.0000  621.767   21.162  ?   ?  0.000000 21.16166 
1 1 1   -6   -9   11 o  626.790   21.297  4523.97  305.573  4523.97  305.573   0.0000   0.0000  626.790   21.297  ?   ?  0.000000 21.29731 
1 1 1   -6   -9   12 o  551.013   13.415  3484.84  169.457  3317.23  240.651  3649.70  238.660  536.833   19.587  563.249   18.508 -26.41681 26.94865 
1 1 1   -6   -9   13 o  458.018   11.537  2408.61  121.036  2306.26  172.120  2508.74  170.237  447.745   16.799  467.096   15.922 -19.35168 23.14493 
1 1 1   -6   -9   14 f  857.411   19.891  8455.42  390.969  8320.32  553.907  8589.56  551.925  848.535   28.516  862.305   27.957 -13.76947 39.93441 
1 1 1   -6   -9   15 o  649.215   15.376  4842.17  228.838  5039.58  324.668  4647.27  322.592  661.260   21.446  634.847   22.200 26.41272 30.86694 
1 1 1   -6   -9   17 o  286.332   11.670  943.029   76.443   0.0000   0.0000  943.029   76.443  ?   ?   286.332   11.670 0.000000 11.67023 
1 1 1   -6   -9   18 o  297.181   11.929  1016.36   81.104   0.0000   0.0000  1016.36   81.104  ?   ?   297.181   11.929 0.000000 11.92900 
1 1 1   -6   -9   19 o  610.059   14.555  4285.75  203.558  4654.94  288.874  3921.63  286.884  634.217   19.893  581.580   21.555 52.63782 29.33207 
1 1 1   -6   -9   20 o  612.542   14.683  4326.42  206.188  4406.16  292.576  4247.74  290.622  616.005   20.748  604.723   20.996 11.28156 29.51787 
1 1 1   -6   -9   21 o  420.720   10.780  2038.25  103.887  2122.38  147.904  1956.33  145.951  428.385   15.084  411.159   15.512 17.22568 21.63726 
1 1 1   -6   -9   22 o  731.769   17.275  6212.92  289.800  6460.23  410.850  5968.02  408.836  741.528   24.201  712.045   25.085 29.48340 34.85660 
1 1 1   -6   -9   23 o  388.949   14.625  1754.37  130.173  1754.37  130.173   0.0000   0.0000  388.949   14.625  ?   ?  0.000000 14.62529 
1 1 1   -6   -9   24 o  229.394   10.719  608.305   56.211  608.305   56.211   0.0000   0.0000  229.394   10.719  ?   ?  0.000000 10.71878 
1 1 1   -6   -9   25 o  132.682   6.3130  202.755   19.147  200.039   27.645  205.260   26.544  131.429   9.2342  133.211   8.7405 -1.782120 12.71482 
1 1 1   -6   -9   26 o  267.498   8.0334  824.894   49.207  848.632   70.356  802.163   68.847  270.553   11.369  263.008   11.446 7.545166 16.13271 
1 1 1   -6   -9   27 o  376.701   10.024  1641.78   86.483  1638.64  123.095  1644.85  121.530  374.514   14.364  375.329   14.150 -0.8146057 20.16301 
1 1 1   -6   -9   28 o  429.656   15.766  2169.56  155.029   0.0000   0.0000  2169.56  155.029  ?   ?   429.656   15.766 0.000000 15.76634 
1 1 1   -6   -9   29 o  141.978   9.0023  233.960   29.150   0.0000   0.0000  233.960   29.150  ?   ?   141.978   9.0023 0.000000 9.002337 
1 1 1   -6   -9   30 o  334.691   9.2800  1298.13   71.133  1253.81  101.268  1341.28   99.938  326.918   13.542  338.503   12.902 -11.58478 18.70429 
1 1 1   -6   -9   31 f  117.854   6.3041  160.523   16.970  140.416   24.109  180.268   23.891  109.565   9.6987  124.528   8.4184 -14.96294 12.84265 
1 1 1   -6   -9   32 o   91.407   6.2471   96.791   13.012   98.065   18.364   95.506   18.439   91.527   8.8632   90.278   9.0304 1.248817 12.65322 
1 1 1   -6   -9   33 o  140.712   9.2622  231.595   29.711  231.595   29.711   0.0000   0.0000  140.712   9.2622  ?   ?  0.000000 9.262151 
1 1 1   -6   -9   34 o   82.101   6.3126   78.438   11.790   70.783   16.660   86.118   16.687   77.185   9.6240   85.516   8.6300 -8.331299 12.92662 
1 1 1   -6   -9   35 o  111.871   9.0458  147.894   23.001  147.894   23.001   0.0000   0.0000  111.871   9.0458  ?   ?  0.000000 9.045843 
1 1 1   -6   -9   36 f   41.976   10.151   21.783   9.6596   21.783   9.6596   0.0000   0.0000   41.976   10.151  ?   ?  0.000000 10.15075 
1 1 1   -6   -9   37 o   38.382   10.105   18.323   9.0121   18.323   9.0121   0.0000   0.0000   38.382   10.105  ?   ?  0.000000 10.10536 
1 1 1   -6   -9   38 o   22.491   8.9651   3.4430   6.9513  -6.6974   8.1632   30.192   13.258   17.805   8.2784   48.505   11.992 -30.69987 14.57200 
1 1 1   -6   -9   40 f  156.525   9.9818  304.146   35.631   0.0000   0.0000  304.146   35.631  ?   ?   156.525   9.9818 0.000000 9.981802 
1 1 1   -6   -9   41 o   48.225   12.714   31.686   14.252   0.0000   0.0000   31.686   14.252  ?   ?    48.225   12.714 0.000000 12.71352 
1 1 1   -6   -9   42 o   29.117   9.8886   10.328   7.8780  -6.0670   10.675   29.938   11.674   20.851   9.6144   47.502   10.946 -26.65029 14.56868 
1 1 1   -6   -9   43 o   63.975   9.8246   53.141   13.949   0.0000   0.0000   53.141   13.949  ?   ?    63.975   9.8246 0.000000 9.824615 
1 1 1   -6   -9   44 o   37.496   11.447   19.566   10.740   0.0000   0.0000   19.566   10.740  ?   ?    37.496   11.447 0.000000 11.44657 
1 1 1   -6   -8    1 o  148.550   9.3734  254.183   31.758   0.0000   0.0000  254.183   31.758  ?   ?   148.550   9.3734 0.000000 9.373393 
1 1 1   -6   -8    2 o  958.354   22.215 10588.16  488.062   0.0000   0.0000 10588.16  488.062  ?   ?   958.354   22.215 0.000000 22.21518 
1 1 1   -6   -8    3 o  339.929   13.165  1329.44  102.394   0.0000   0.0000  1329.44  102.394  ?   ?   339.929   13.165 0.000000 13.16458 
1 1 1   -6   -8    4 o  693.591   23.318  5564.90  370.226   0.0000   0.0000  5564.90  370.226  ?   ?   693.591   23.318 0.000000 23.31751 
1 1 1   -6   -8    5 o   51.186   6.1785   30.486   7.1034   0.0000   0.0000   30.486   7.1034  ?   ?    51.186   6.1785 0.000000 6.178472 
1 1 1   -6   -8    6 o  311.212   8.7667  1112.40   62.483  1159.89   89.393  1067.04   87.369  317.485   12.306  304.469   12.544 13.01553 17.57244 
1 1 1   -6   -8    7 o  697.315   16.417  5596.37  262.430  5884.31  372.347  5312.16  369.929  713.321   22.799  677.431   23.858 35.88947 33.00015 
1 1 1   -6   -8    8 o  364.858   9.7529  1528.89   81.502  1500.57  116.382  1556.13  114.171  361.071   14.087  367.760   13.566 -6.688782 19.55702 
1 1 1   -6   -8    9 o  501.373   12.369  2886.14  142.163  2932.36  202.224  2840.99  199.894  504.648   17.507  496.705   17.583 7.943573 24.81203 
1 1 1   -6   -8   10 o  801.623   18.666  7388.76  343.026  7435.49  486.311  7342.48  483.920  802.458   26.472  797.410   26.509 5.048157 37.46345 
1 1 1   -6   -8   11 o  178.639   9.6741  367.119   39.469  367.119   39.469   0.0000   0.0000  178.639   9.6741  ?   ?  0.000000 9.674079 
1 1 1   -6   -8   12 o  1048.70   34.273 12728.58  822.855 12728.58  822.855   0.0000   0.0000  1048.70   34.273  ?   ?  0.000000 34.27349 
1 1 1   -6   -8   13 o  729.060   17.139  6106.18  286.450  5958.29  406.225  6252.45  403.986  718.895   24.686  736.570   23.957 -17.67493 34.39947 
1 1 1   -6   -8   14 o  671.009   15.909  5171.71  244.728  5025.28  347.173  5316.34  345.031  660.301   22.970  679.300   22.186 -18.99902 31.93522 
1 1 1   -6   -8   15 o  774.477   25.774  6924.70  456.958  6924.70  456.958   0.0000   0.0000  774.477   25.774  ?   ?  0.000000 25.77355 
1 1 1   -6   -8   16 o  235.802   7.5284  638.363   40.644  636.609   58.473  640.003   56.534  235.271   10.871  235.927   10.479 -0.6556854 15.09914 
1 1 1   -6   -8   17 f  429.390   15.440  2122.44  151.739   0.0000   0.0000  2122.44  151.739  ?   ?   429.390   15.440 0.000000 15.44017 
1 1 1   -6   -8   18 o  501.379   17.504  2898.71  200.876   0.0000   0.0000  2898.71  200.876  ?   ?   501.379   17.504 0.000000 17.50370 
1 1 1   -6   -8   19 o  498.031   12.245  2851.70  139.805  3131.59  198.798  2577.84  196.648  520.963   16.667  472.303   18.196 48.65939 24.67602 
1 1 1   -6   -8   20 o  145.686   6.4054  244.008   21.340  272.984   31.301  218.841   29.171  153.910   8.9095  137.710   9.2948 16.20018 12.87527 
1 1 1   -6   -8   21 o  272.145   8.0936  851.460   50.438  860.022   72.366  843.372   70.338  273.087   11.586  270.456   11.370 2.630829 16.23291 
1 1 1   -6   -8   22 o  111.585   6.2597  143.384   15.948  172.534   23.404  118.114   21.791  122.234   8.4032  100.889   9.5349 21.34553 12.70937 
1 1 1   -6   -8   23 o  198.819   7.0006  454.670   31.858  474.049   45.930  436.704   44.225  202.668   9.9160  194.497   9.9518 8.171097 14.04866 
1 1 1   -6   -8   24 o  172.299   6.6777  341.595   26.326  361.802   37.842  322.642   36.648  177.009   9.3589  167.093   9.6078 9.916061 13.41265 
1 1 1   -6   -8   25 o  353.274   13.703  1448.99  110.767  1448.99  110.767   0.0000   0.0000  353.274   13.703  ?   ?  0.000000 13.70326 
1 1 1   -6   -8   26 o  413.042   10.731  1973.04  101.527  1909.71  144.454  2034.86  142.722  404.351   15.613  417.741   14.927 -13.39001 21.60086 
1 1 1   -6   -8   27 o  398.022   10.439  1833.55   95.168  1800.31  135.447  1865.97  133.745  392.340   15.087  399.682   14.622 -7.341827 21.01009 
1 1 1   -6   -8   28 o  164.012   6.5893  310.075   24.725  309.808   35.400  310.329   34.548  163.451   9.4882  163.636   9.2472 -0.1851044 13.24900 
1 1 1   -6   -8   29 o  153.606   9.1251  273.705   31.988   0.0000   0.0000  273.705   31.988  ?   ?   153.606   9.1251 0.000000 9.125060 
1 1 1   -6   -8   30 o  114.783   8.8146  153.237   23.017   0.0000   0.0000  153.237   23.017  ?   ?   114.783   8.8146 0.000000 8.814643 
1 1 1   -6   -8   31 o  183.143   6.8795  387.385   28.832  358.717   41.230  414.819   40.334  175.396   10.299  188.932   9.3414 -13.53606 13.90461 
1 1 1   -6   -8   32 o  230.367   7.5518  614.099   39.827  554.447   56.912  671.348   55.754  217.535   11.453  239.970   10.158 -22.43422 15.30842 
1 1 1   -6   -8   33 o   90.601   6.2787   95.207   12.960  105.962   18.610   85.079   18.059   95.131   8.6272   84.974   9.4291 10.15708 12.78035 
1 1 1   -6   -8   34 o  106.845   6.2460  132.444   15.232  133.127   21.725  131.785   21.362  106.444   8.9869  105.934   8.8782 0.5105896 12.63276 
1 1 1   -6   -8   35 o   80.702   6.2467   75.929   11.467   81.249   16.304   70.722   16.130   82.862   8.7134   77.071   9.3184 5.790810 12.75758 
1 1 1   -6   -8   36 o  116.808   9.1338  162.027   24.264  162.027   24.264   0.0000   0.0000  116.808   9.1338  ?   ?  0.000000 9.133832 
1 1 1   -6   -8   37 o   31.759   9.8293   12.104   7.8862   12.104   7.8862   0.0000   0.0000   31.759   9.8293  ?   ?  0.000000 9.829288 
1 1 1   -6   -8   38 o   85.997   8.8076   89.103   17.119   0.0000   0.0000   89.103   17.119  ?   ?    85.997   8.8076 0.000000 8.807614 
1 1 1   -6   -8   39 o   72.603   7.0837   62.904   11.640   49.027   15.288   82.045   17.955   62.227   11.125   81.644   9.7880 -19.41710 14.81825 
1 1 1   -6   -8   40 o  100.998   9.9427  126.723   22.722   0.0000   0.0000  126.723   22.722  ?   ?   100.998   9.9427 0.000000 9.942657 
1 1 1   -6   -8   41 o   53.889   12.444   39.020   15.062   0.0000   0.0000   39.020   15.062  ?   ?    53.889   12.444 0.000000 12.44377 
1 1 1   -6   -8   42 o   56.600   9.9773   41.143   12.473   0.0000   0.0000   41.143   12.473  ?   ?    56.600   9.9773 0.000000 9.977274 
1 1 1   -6   -8   43 o   28.901   11.324   8.5442   10.917   0.0000   0.0000   8.5442   10.917  ?   ?    28.901   11.324 0.000000 11.32370 
1 1 1   -6   -8   44 o   32.495   11.635   13.665   10.987   0.0000   0.0000   13.665   10.987  ?   ?    32.495   11.635 0.000000 11.63457 
1 1 1   -6   -7    1 o  610.641   14.677  4282.89  205.464  4132.68  289.511  4435.31  291.639  598.810   21.123  620.466   20.532 -21.65540 29.45744 
1 1 1   -6   -7    2 o  324.832   9.1231  1211.44   67.869  1210.90   95.047  1212.01   96.943  324.501   12.802  324.629   13.053 -0.1275635 18.28313 
1 1 1   -6   -7    3 o  819.037   19.104  7721.26  358.704   0.0000   0.0000  7721.26  358.704  ?   ?   819.037   19.104 0.000000 19.10442 
1 1 1   -6   -7    4 o  727.247   24.353  6115.70  405.427   0.0000   0.0000  6115.70  405.427  ?   ?   727.247   24.353 0.000000 24.35254 
1 1 1   -6   -7    5 o  411.730   15.063  1952.26  141.939   0.0000   0.0000  1952.26  141.939  ?   ?   411.730   15.063 0.000000 15.06340 
1 1 1   -6   -7    6 o  176.400   6.7963  357.459   27.432   0.0000   0.0000  357.459   27.432  ?   ?   176.400   6.7963 0.000000 6.796272 
1 1 1   -6   -7    7 o  551.129   13.472  3491.40  170.206   0.0000   0.0000  3491.40  170.206  ?   ?   551.129   13.472 0.000000 13.47171 
1 1 1   -6   -7    8 o  283.095   8.3089  920.294   53.865  888.401   77.154  950.621   75.235  277.850   12.142  287.495   11.438 -9.644684 16.68128 
1 1 1   -6   -7    9 o   93.450   5.9001  100.537   12.575   99.599   18.258  101.385   17.345   92.771   8.6860   93.658   8.1599 -0.8872833 11.91767 
1 1 1   -6   -7   10 o  156.013   6.4299  279.576   22.948  275.138   33.241  283.617   31.718  154.580   9.4252  156.994   8.8489 -2.413818 12.92812 
1 1 1   -6   -7   11 o  607.182   14.644  4233.06  203.834  3899.31  289.465  4561.32  287.080  581.751   21.743  629.514   19.918 -47.76245 29.48719 
1 1 1   -6   -7   12 o  889.528   29.305  9136.27  596.771  9136.27  596.771   0.0000   0.0000  889.528   29.305  ?   ?  0.000000 29.30505 
1 1 1   -6   -7   13 o  594.647   20.367  4070.25  277.231  4070.25  277.231   0.0000   0.0000  594.647   20.367  ?   ?  0.000000 20.36690 
1 1 1   -6   -7   14 o  1108.67   36.200 14249.97  918.812 14249.97  918.812   0.0000   0.0000  1108.67   36.200  ?   ?  0.000000 36.20000 
1 1 1   -6   -7   15 o  987.154   22.768 11220.56  515.241 10869.27  729.870 11569.53  727.458  968.644   32.916  999.748   31.781 -31.10425 45.75519 
1 1 1   -6   -7   16 o  634.005   15.148  4618.02  220.164  4458.19  312.473  4775.58  310.255  621.768   21.957  643.701   21.053 -21.93292 30.41940 
1 1 1   -6   -7   17 o  891.623   20.652  9158.93  422.130  9124.85  598.166  9192.75  595.804  887.163   29.452  890.538   29.224 -3.375671 41.49088 
1 1 1   -6   -7   18 o  1024.79   33.693 12251.15  790.459   0.0000   0.0000 12251.15  790.459  ?   ?   1024.79   33.693 0.000000 33.69279 
1 1 1   -6   -7   19 o  821.261   27.292  7848.91  513.105   0.0000   0.0000  7848.91  513.105  ?   ?   821.261   27.292 0.000000 27.29163 
1 1 1   -6   -7   20 o  290.600   8.3794  970.435   55.764  1056.05   79.993  889.503   77.777  302.822   11.544  277.797   12.243 25.02490 16.82748 
1 1 1   -6   -7   21 o  366.499   9.7910  1545.23   82.188  1516.86  117.283  1572.61  115.208  362.402   14.144  369.108   13.639 -6.705902 19.64891 
1 1 1   -6   -7   22 f  302.036   8.6010  1049.38   59.493  1091.35   85.199  1009.44   83.111  307.492   12.110  295.679   12.288 11.81332 17.25264 
1 1 1   -6   -7   23 o  233.282   7.5043  625.973   40.080  571.610   57.415  677.645   55.975  222.405   11.298  242.393   10.096 -19.98770 15.15141 
1 1 1   -6   -7   24 o  229.760   7.4277  607.426   39.071  604.750   56.025  609.959   54.517  228.779   10.712  229.820   10.374 -1.041962 14.91232 
1 1 1   -6   -7   25 o  657.907   15.823  5034.16  238.637  4906.51  338.575  5160.19  336.404  644.003   22.970  661.112   22.228 -17.10889 31.96439 
1 1 1   -6   -7   26 o  190.607   9.9421  420.406   43.293  420.406   43.293   0.0000   0.0000  190.607   9.9421  ?   ?  0.000000 9.942122 
1 1 1   -6   -7   27 o   78.152   6.2186   70.666   11.049   59.198   15.625   82.136   15.627   70.924   9.8780   84.030   8.2173 -13.10594 12.84914 
1 1 1   -6   -7   28 o  227.466   7.4431  596.659   38.760  573.256   55.520  618.909   54.136  222.179   10.934  231.056   10.246 -8.877487 14.98446 
1 1 1   -6   -7   29 o   73.476   6.2933   62.575   10.498   56.480   14.776   68.789   14.919   69.245   9.5634   76.711   8.6333 -7.465446 12.88377 
1 1 1   -6   -7   30 o  353.643   13.651  1465.26  110.465   0.0000   0.0000  1465.26  110.465  ?   ?   353.643   13.651 0.000000 13.65144 
1 1 1   -6   -7   31 o  218.348   10.317  555.027   51.494   0.0000   0.0000  555.027   51.494  ?   ?   218.348   10.317 0.000000 10.31666 
1 1 1   -6   -7   32 o  110.462   8.9969  142.391   22.586  142.391   22.586   0.0000   0.0000  110.462   8.9969  ?   ?  0.000000 8.996936 
1 1 1   -6   -7   33 o  124.781   6.3372  180.180   18.068  167.961   25.852  191.849   25.263  119.749   9.4949  128.255   8.6429 -8.506012 12.83949 
1 1 1   -6   -7   34 o  157.991   6.6534  289.360   24.044  280.745   34.464  297.528   33.560  154.616   9.7733  159.393   9.2239 -4.777145 13.43865 
1 1 1   -6   -7   35 o   35.600   8.1682   15.369   6.5244   13.216   8.8436   17.940   9.6647   33.482   10.417   38.370   10.625 -4.888363 14.87898 
1 1 1   -6   -7   36 o  117.358   6.2780  160.487   16.829  158.083   24.174  162.748   23.442  115.397   9.2146  117.280   8.7828 -1.882721 12.72971 
1 1 1   -6   -7   37 o  123.492   9.2545  182.143   26.009  182.143   26.009   0.0000   0.0000  123.492   9.2545  ?   ?  0.000000 9.254540 
1 1 1   -6   -7   38 o   55.862   8.2490   37.733   10.246   41.493   11.605   24.441   21.820   58.373   8.9583   45.111   16.364 13.26202 18.65574 
1 1 1   -6   -7   39 o   72.934   7.6736   63.819   12.638   0.0000   0.0000   63.819   12.638  ?   ?    72.934   7.6736 0.000000 7.673570 
1 1 1   -6   -7   40 o   62.386   9.6417   48.548   13.345   0.0000   0.0000   48.548   13.345  ?   ?    62.386   9.6417 0.000000 9.641708 
1 1 1   -6   -7   41 o   66.536   11.232   57.256   16.523   0.0000   0.0000   57.256   16.523  ?   ?    66.536   11.232 0.000000 11.23224 
1 1 1   -6   -7   42 o   29.170   11.387   8.2823   11.006   0.0000   0.0000   8.2823   11.006  ?   ?    29.170   11.387 0.000000 11.38698 
1 1 1   -6   -7   43 o   74.497   8.4429   69.363   14.165   0.0000   0.0000   69.363   14.165  ?   ?    74.497   8.4429 0.000000 8.442907 
1 1 1   -6   -7   44 o   20.770   9.2953  -1.8633   9.0967   0.0000   0.0000  -1.8633   9.0967  ?   ?    20.770   9.2953 0.000000 9.295321 
1 1 1   -6   -6    1 o  748.022   17.625  6431.03  302.239  6531.71  426.662  6329.62  428.203  752.457   24.768  740.618   25.258 11.83972 35.37532 
1 1 1   -6   -6    2 o  219.228   7.4442  551.806   37.358  596.607   52.145  504.563   53.547  227.818   10.009  209.387   11.196 18.43083 15.01774 
1 1 1   -6   -6    3 o  912.643   21.102  9591.10  441.493  9273.97  623.203  9910.60  625.534  894.713   30.428  925.230   29.530 -30.51660 42.40150 
1 1 1   -6   -6    4 o  315.004   8.9534  1139.35   64.590   0.0000   0.0000  1139.35   64.590  ?   ?   315.004   8.9534 0.000000 8.953412 
1 1 1   -6   -6    5 o  820.495   27.254  7803.59  511.929   0.0000   0.0000  7803.59  511.929  ?   ?   820.495   27.254 0.000000 27.25447 
1 1 1   -6   -6    6 o  284.313   11.755  930.060   76.447   0.0000   0.0000  930.060   76.447  ?   ?   284.313   11.755 0.000000 11.75450 
1 1 1   -6   -6    7 o  475.266   12.018  2596.57  130.837   0.0000   0.0000  2596.57  130.837  ?   ?   475.266   12.018 0.000000 12.01835 
1 1 1   -6   -6    8 o  211.551   7.2798  513.981   35.252   0.0000   0.0000  513.981   35.252  ?   ?   211.551   7.2798 0.000000 7.279768 
1 1 1   -6   -6    9 o  343.245   9.3524  1352.91   73.523   0.0000   0.0000  1352.91   73.523  ?   ?   343.245   9.3524 0.000000 9.352385 
1 1 1   -6   -6   10 o  980.933   22.585 11085.50  507.884 11135.32  719.639 11036.06  716.882  980.104   32.072  975.715   32.094 4.389648 45.37200 
1 1 1   -6   -6   11 o  205.241   7.0620  483.603   33.178  487.020   47.900  480.451   45.998  205.790   10.185  204.416   9.8447 1.373611 14.16532 
1 1 1   -6   -6   12 o  413.519   10.722  1962.98  101.557  1815.93  144.780  2105.42  142.493  397.344   15.927  428.005   14.544 -30.66156 21.56804 
1 1 1   -6   -6   13 o  447.261   16.162  2300.23  165.437  2300.23  165.437   0.0000   0.0000  447.261   16.162  ?   ?  0.000000 16.16174 
1 1 1   -6   -6   14 o  627.035   21.339  4527.57  306.286  4527.57  306.286   0.0000   0.0000  627.035   21.339  ?   ?  0.000000 21.33879 
1 1 1   -6   -6   15 o  980.504   22.616 11067.45  508.353 10782.55  720.259 11350.25  717.588  965.023   32.604  990.414   31.646 -25.39148 45.43683 
1 1 1   -6   -6   16 o  998.156   32.654 11549.16  746.189   0.0000   0.0000 11549.16  746.189  ?   ?   998.156   32.654 0.000000 32.65397 
1 1 1   -6   -6   17 o  671.330   15.918  5180.82  244.981  5128.39  347.688  5232.52  345.237  666.531   22.788  673.353   22.396 -6.821167 31.95157 
1 1 1   -6   -6   18 o  260.553   7.9406  779.553   47.374  756.333   68.138  801.279   65.911  256.371   11.624  263.953   10.916 -7.582031 15.94612 
1 1 1   -6   -6   19 o  418.334   15.149  2016.85  145.043   0.0000   0.0000  2016.85  145.043  ?   ?   418.334   15.149 0.000000 15.14934 
1 1 1   -6   -6   20 o  399.930   14.657  1844.96  134.154   0.0000   0.0000  1844.96  134.154  ?   ?   399.930   14.657 0.000000 14.65735 
1 1 1   -6   -6   21 o  115.544   6.2790  153.652   16.569  185.739   24.396  126.176   22.575  126.886   8.4348  104.348   9.5427 22.53838 12.73616 
1 1 1   -6   -6   22 o  386.839   10.183  1722.81   90.224  1701.22  128.775  1743.62  126.449  383.503   14.675  388.364   14.227 -4.861755 20.43897 
1 1 1   -6   -6   23 o  265.745   7.9918  812.402   48.631  826.612   69.719  798.937   67.868  267.566   11.392  263.060   11.280 4.506561 16.03223 
1 1 1   -6   -6   24 o  146.507   6.3641  246.985   21.323  252.439   30.703  241.904   29.637  147.823   9.1044  144.710   8.9780 3.113266 12.78653 
1 1 1   -6   -6   25 o  108.063   6.1225  134.564   15.105  125.361   21.661  143.276   21.075  103.932   9.1860  111.277   8.3218 -7.345306 12.39496 
1 1 1   -6   -6   26 o   79.197   6.1772   72.511   11.126   59.784   15.825   84.952   15.646   71.311   9.9511   85.527   8.0758 -14.21682 12.81569 
1 1 1   -6   -6   27 o  116.745   8.9330  158.091   23.726  158.091   23.726   0.0000   0.0000  116.745   8.9330  ?   ?  0.000000 8.933040 
1 1 1   -6   -6   28 o  278.280   8.2674  893.728   52.683  856.464   75.402  929.270   73.639  271.337   12.153  282.910   11.377 -11.57242 16.64745 
1 1 1   -6   -6   29 o  216.574   7.3178  541.035   36.280  490.347   52.046  588.944   50.599  205.317   11.099  225.414   9.8154 -20.09668 14.81649 
1 1 1   -6   -6   30 o  235.146   7.6329  638.431   41.091  563.961   58.759  709.709   57.486  219.899   11.698  247.255   10.164 -27.35605 15.49664 
1 1 1   -6   -6   31 o   49.148   10.337   29.078   11.276   0.0000   0.0000   29.078   11.276  ?   ?    49.148   10.337 0.000000 10.33660 
1 1 1   -6   -6   33 o  379.126   10.212  1677.90   88.671  1610.50  126.444  1743.12  124.382  367.567   15.038  383.234   14.182 -15.66687 20.67044 
1 1 1   -6   -6   34 f  261.787   8.0689  797.013   48.367  779.089   69.336  814.001   67.502  256.723   11.813  262.804   11.230 -6.081848 16.29922 
1 1 1   -6   -6   35 o  186.504   10.135  410.790   43.169  410.790   43.169   0.0000   0.0000  186.504   10.135  ?   ?  0.000000 10.13496 
1 1 1   -6   -6   36 o   66.063   8.1261   51.857   12.048   0.0000   0.0000   51.857   12.048  ?   ?    66.063   8.1261 0.000000 8.126126 
1 1 1   -6   -6   37 o   17.418   7.7110  -1.7957   6.0884   0.0000   0.0000  -1.7957   6.0884  ?   ?    17.418   7.7110 0.000000 7.711044 
1 1 1   -6   -6   38 o   53.361   15.111   37.571   19.319   0.0000   0.0000   37.571   19.319  ?   ?    53.361   15.111 0.000000 15.11119 
1 1 1   -6   -6   39 o   32.381   13.275   7.0691   15.730   0.0000   0.0000   7.0691   15.730  ?   ?    32.381   13.275 0.000000 13.27517 
1 1 1   -6   -6   40 o   45.065   9.9355   25.765   9.9877   0.0000   0.0000   25.765   9.9877  ?   ?    45.065   9.9355 0.000000 9.935549 
1 1 1   -6   -6   41 o   53.611   10.748   37.081   12.749   0.0000   0.0000   37.081   12.749  ?   ?    53.611   10.748 0.000000 10.74802 
1 1 1   -6   -6   42 o   73.595   10.973   69.919   17.948   0.0000   0.0000   69.919   17.948  ?   ?    73.595   10.973 0.000000 10.97307 
1 1 1   -6   -6   43 o   24.771   10.842   0.3991   11.723   0.0000   0.0000   0.3991   11.723  ?   ?    24.771   10.842 0.000000 10.84224 
1 1 1   -6   -6   44 o   56.118   10.664   42.025   13.217   0.0000   0.0000   42.025   13.217  ?   ?    56.118   10.664 0.000000 10.66370 
1 1 1   -6   -5    1 o  820.872   19.197  7747.09  361.250  8030.85  510.446  7462.35  511.325  834.164   26.728  803.841   27.790 30.32300 38.55678 
1 1 1   -6   -5    2 o  568.895   13.883  3715.93  181.059  3793.77  255.495  3637.40  256.620  574.031   19.444  561.997   19.950 12.03461 27.85788 
1 1 1   -6   -5    3 o  717.768   16.997  5921.62  279.675  6098.48  394.597  5743.10  396.451  727.079   23.706  705.387   24.554 21.69183 34.13019 
1 1 1   -6   -5    4 o  730.701   17.210  6139.63  288.278  5976.77  406.541  6304.33  408.841  719.313   24.691  738.901   24.169 -19.58826 34.55077 
1 1 1   -6   -5    5 o  513.339   12.807  3026.75  150.707   0.0000   0.0000  3026.75  150.707  ?   ?   513.339   12.807 0.000000 12.80651 
1 1 1   -6   -5    6 o   99.144   8.4747  113.608   19.077   0.0000   0.0000  113.608   19.077  ?   ?    99.144   8.4747 0.000000 8.474684 
1 1 1   -6   -5    7 o  536.968   18.645  3326.94  229.167   0.0000   0.0000  3326.94  229.167  ?   ?   536.968   18.645 0.000000 18.64506 
1 1 1   -6   -5    8 o  242.214   7.6805  673.728   42.593   0.0000   0.0000  673.728   42.593  ?   ?   242.214   7.6805 0.000000 7.680504 
1 1 1   -6   -5    9 o   85.954   5.9526   85.127   11.657   0.0000   0.0000   85.127   11.657  ?   ?    85.954   5.9526 0.000000 5.952595 
1 1 1   -6   -5   10 o  475.316   12.135  2595.22  132.124   0.0000   0.0000  2595.22  132.124  ?   ?   475.316   12.135 0.000000 12.13542 
1 1 1   -6   -5   11 o  454.905   11.225  2374.48  117.061   0.0000   0.0000  2374.48  117.061  ?   ?   454.905   11.225 0.000000 11.22513 
1 1 1   -6   -5   13 o  167.320   6.7005  321.511   25.649   0.0000   0.0000  321.511   25.649  ?   ?   167.320   6.7005 0.000000 6.700516 
1 1 1   -6   -5   14 o  424.488   15.550  2071.87  151.065  2071.87  151.065   0.0000   0.0000  424.488   15.550  ?   ?  0.000000 15.55010 
1 1 1   -6   -5   16 o  1148.61   26.409 15220.39  695.390 14531.96  984.867 15904.83  982.000  1117.65   38.496  1170.11   36.654 -52.45801 53.15532 
1 1 1   -6   -5   17 o  325.112   9.0012  1213.54   67.021  1242.67   95.972  1185.82   93.636  328.721   12.760  321.105   12.746 7.616394 18.03509 
1 1 1   -6   -5   18 o  419.581   10.822  2022.43  104.003  1929.31  148.324  2112.49  145.870  409.272   15.839  428.407   14.875 -19.13544 21.72890 
1 1 1   -6   -5   19 o   51.369   6.7904   30.796   7.8006   5.6076   12.811   45.637   9.8338   30.715   12.194   62.689   6.9599 -31.97395 14.04084 
1 1 1   -6   -5   20 o  381.271   14.141  1676.02  123.382   0.0000   0.0000  1676.02  123.382  ?   ?   381.271   14.141 0.000000 14.14074 
1 1 1   -6   -5   21 o  583.788   20.028  3955.32  267.640   0.0000   0.0000  3955.32  267.640  ?   ?   583.788   20.028 0.000000 20.02809 
1 1 1   -6   -5   22 o  184.375   6.8337  390.814   28.834  353.086   41.544  425.878   40.051  174.877   10.410  192.265   9.1129 -17.38831 13.83521 
1 1 1   -6   -5   23 o  251.303   7.7593  726.365   44.647  749.757   64.162  704.406   62.167  254.883   11.007  247.040   11.005 7.843033 15.56462 
1 1 1   -6   -5   24 o  175.897   6.6858  355.914   26.910  374.821   38.834  338.447   37.325  180.202   9.4334  171.195   9.5483 9.006805 13.42235 
1 1 1   -6   -5   25 o   93.447   6.1030  100.722   13.002   82.736   18.676  117.641   18.113   84.167   9.8665  100.828   7.8994 -16.66145 12.63912 
1 1 1   -6   -5   26 o  164.637   6.6063  312.070   24.883  292.207   35.953  330.331   34.473  158.851   9.9226  169.090   8.9249 -10.23929 13.34583 
1 1 1   -6   -5   27 o  179.536   6.7928  371.276   27.907  336.626   40.198  403.513   38.774  170.378   10.340  186.829   9.0803 -16.45012 13.76145 
1 1 1   -6   -5   28 o  242.734   11.090  683.832   61.547  683.832   61.547   0.0000   0.0000  242.734   11.090  ?   ?  0.000000 11.08983 
1 1 1   -6   -5   29 o  161.203   6.6001  299.586   24.339  273.525   35.050  323.857   33.824  153.431   10.020  167.240   8.8540 -13.80951 13.37119 
1 1 1   -6   -5   30 o  133.804   6.4051  206.566   19.590  182.837   28.014  229.273   27.404  125.289   9.8324  140.638   8.5401 -15.34917 13.02345 
1 1 1   -6   -5   31 o   99.609   6.2142  114.692   14.119  104.038   20.166  124.938   19.775   94.310   9.4547  103.635   8.3956 -9.324875 12.64428 
1 1 1   -6   -5   32 o  155.017   9.1899  279.552   32.511   0.0000   0.0000  279.552   32.511  ?   ?   155.017   9.1899 0.000000 9.189895 
1 1 1   -6   -5   33 o  197.930   9.9804  457.551   45.139   0.0000   0.0000  457.551   45.139  ?   ?   197.930   9.9804 0.000000 9.980408 
1 1 1   -6   -5   35 o  199.913   7.7176  465.885   35.302   0.0000   0.0000  465.885   35.302  ?   ?   199.913   7.7176 0.000000 7.717561 
1 1 1   -6   -5   36 o  125.163   7.2610  183.280   20.745   0.0000   0.0000  183.280   20.745  ?   ?   125.163   7.2610 0.000000 7.261034 
1 1 1   -6   -5   37 o  101.305   7.1518  120.639   16.502   0.0000   0.0000  120.639   16.502  ?   ?   101.305   7.1518 0.000000 7.151754 
1 1 1   -6   -5   38 o   17.696   7.7119  -0.8483   5.8750   0.0000   0.0000  -0.8483   5.8750  ?   ?    17.696   7.7119 0.000000 7.711882 
1 1 1   -6   -5   39 o   53.691   16.186   39.231   21.569   0.0000   0.0000   39.231   21.569  ?   ?    53.691   16.186 0.000000 16.18631 
1 1 1   -6   -5   41 o   25.194   9.6066   6.0111   7.7012   0.0000   0.0000   6.0111   7.7012  ?   ?    25.194   9.6066 0.000000 9.606559 
1 1 1   -6   -5   42 o   41.684   10.111   22.507   9.5612   0.0000   0.0000   22.507   9.5612  ?   ?    41.684   10.111 0.000000 10.11056 
1 1 1   -6   -5   43 o   39.409   12.891   21.231   13.412   0.0000   0.0000   21.231   13.412  ?   ?    39.409   12.891 0.000000 12.89120 
1 1 1   -6   -5   44 o   88.464   10.417  102.239   20.721   0.0000   0.0000  102.239   20.721  ?   ?    88.464   10.417 0.000000 10.41678 
1 1 1   -6   -4    1 o  542.979   13.361  3384.12  166.314  3406.41  234.840  3361.69  235.568  544.061   18.857  540.452   19.043 3.608826 26.80006 
1 1 1   -6   -4    2 o  149.981   6.6192  258.430   22.702  298.491   31.913  217.388   32.302  161.089   8.6739  137.266   10.341 23.82306 13.49732 
1 1 1   -6   -4    3 f  1125.49   25.840 14607.69  666.711 14719.92  942.331 14495.20  943.413  1125.83   36.560  1117.06   36.891 8.767822 51.93845 
1 1 1   -6   -4    4 o  316.944   9.0409  1153.32   65.622  1194.92   92.061  1110.35   93.564  322.378   12.480  310.686   13.167 11.69162 18.14174 
1 1 1   -6   -4    5 o  582.873   14.146  3903.46  189.023  3875.68  266.223  3931.71  268.428  579.757   20.061  583.934   20.082 -4.176514 28.38566 
1 1 1   -6   -4    6 o  654.388   22.177  4948.37  332.211  4948.37  332.211   0.0000   0.0000  654.388   22.177  ?   ?  0.000000 22.17719 
1 1 1   -6   -4    7 o  421.642   15.393  2047.89  148.538   0.0000   0.0000  2047.89  148.538  ?   ?   421.642   15.393 0.000000 15.39299 
1 1 1   -6   -4    8 o  409.585   15.021  1931.91  140.801   0.0000   0.0000  1931.91  140.801  ?   ?   409.585   15.021 0.000000 15.02100 
1 1 1   -6   -4    9 o  901.268   21.039  9363.95  434.680   0.0000   0.0000  9363.95  434.680  ?   ?   901.268   21.039 0.000000 21.03859 
1 1 1   -6   -4   10 o  175.801   6.8291  354.957   27.470   0.0000   0.0000  354.957   27.470  ?   ?   175.801   6.8291 0.000000 6.829134 
1 1 1   -6   -4   11 o  438.437   16.065  2211.07  161.192   0.0000   0.0000  2211.07  161.192  ?   ?   438.437   16.065 0.000000 16.06470 
1 1 1   -6   -4   12 o  738.508   17.254  6264.93  292.117   0.0000   0.0000  6264.93  292.117  ?   ?   738.508   17.254 0.000000 17.25450 
1 1 1   -6   -4   13 o  729.061   17.152  6105.01  286.671   0.0000   0.0000  6105.01  286.671  ?   ?   729.061   17.152 0.000000 17.15223 
1 1 1   -6   -4   14 o  588.493   14.351  3975.62  193.613   0.0000   0.0000  3975.62  193.613  ?   ?   588.493   14.351 0.000000 14.35138 
1 1 1   -6   -4   15 o  817.909   27.241  7722.03  510.053   0.0000   0.0000  7722.03  510.053  ?   ?   817.909   27.241 0.000000 27.24064 
1 1 1   -6   -4   16 o  276.907   12.085  881.726   76.529   0.0000   0.0000  881.726   76.529  ?   ?   276.907   12.085 0.000000 12.08478 
1 1 1   -6   -4   17 o  936.881   17.864 10095.49  383.681  9698.49  664.723 10293.85  469.852  914.365   31.760  945.274   21.682 -30.90912 38.45547 
1 1 1   -6   -4   18 o  198.029   7.1836  450.391   32.557   0.0000   0.0000  450.391   32.557  ?   ?   198.029   7.1836 0.000000 7.183592 
1 1 1   -6   -4   19 o  686.188   16.622  5422.24  261.472   0.0000   0.0000  5422.24  261.472  ?   ?   686.188   16.622 0.000000 16.62198 
1 1 1   -6   -4   20 o  406.384   10.547  1898.87   98.172  1903.47  140.258  1894.45  137.457  406.218   15.088  405.298   14.819 0.9198608 21.14833 
1 1 1   -6   -4   21 o  469.916   16.650  2553.65  179.080   0.0000   0.0000  2553.65  179.080  ?   ?   469.916   16.650 0.000000 16.65001 
1 1 1   -6   -4   22 o  235.910   10.543  641.582   56.871   0.0000   0.0000  641.582   56.871  ?   ?   235.910   10.543 0.000000 10.54251 
1 1 1   -6   -4   23 o   63.489   6.2929   46.729   9.0387   43.492   12.896   49.855   12.672   60.757   9.5753   65.284   8.6827 -4.526207 12.92573 
1 1 1   -6   -4   24 o  351.496   9.5643  1423.32   76.996  1347.60  110.138  1495.70  107.682  340.993   14.120  359.547   13.086 -18.55304 19.25152 
1 1 1   -6   -4   25 o  252.553   6.5269  733.269   37.757  676.566   64.692  762.562   46.498  241.779   11.706  257.377   7.8899 -15.59831 14.11712 
1 1 1   -6   -4   26 o  233.639   6.3200  627.748   33.819  594.413   57.663  645.227   41.755  226.559   11.137  236.684   7.7057 -10.12575 13.54259 
1 1 1   -6   -4   27 o  202.878   7.4555  474.355   34.616   0.0000   0.0000  474.355   34.616  ?   ?   202.878   7.4555 0.000000 7.455499 
1 1 1   -6   -4   28 o  189.965   5.9157  415.247   25.730  420.302   43.499  412.526   31.912  190.439   9.9988  189.138   7.3741 1.300201 12.42393 
1 1 1   -6   -4   29 f  141.409   10.998  233.126   35.373   0.0000   0.0000  233.126   35.373  ?   ?   141.409   10.998 0.000000 10.99826 
1 1 1   -6   -4   30 o   92.279   11.843  100.556   24.475   0.0000   0.0000  100.556   24.475  ?   ?    92.279   11.843 0.000000 11.84253 
1 1 1   -6   -4   31 o   42.420   14.953   18.768   18.084   0.0000   0.0000   18.768   18.084  ?   ?    42.420   14.953 0.000000 14.95299 
1 1 1   -6   -4   32 o  128.541   11.954  194.555   34.822   0.0000   0.0000  194.555   34.822  ?   ?   128.541   11.954 0.000000 11.95405 
1 1 1   -6   -4   34 o  120.032   8.9701  168.699   24.504   0.0000   0.0000  168.699   24.504  ?   ?   120.032   8.9701 0.000000 8.970126 
1 1 1   -6   -4   35 o   16.890   7.5787  -2.7477   6.0899   0.0000   0.0000  -2.7477   6.0899  ?   ?    16.890   7.5787 0.000000 7.578678 
1 1 1   -6   -4   36 o   33.854   9.8900   13.835   8.1544   0.0000   0.0000   13.835   8.1544  ?   ?    33.854   9.8900 0.000000 9.890009 
1 1 1   -6   -4   37 o  137.631   7.1755  222.145   22.561   0.0000   0.0000  222.145   22.561  ?   ?   137.631   7.1755 0.000000 7.175452 
1 1 1   -6   -4   38 o   70.579   7.7691   59.396   12.363   0.0000   0.0000   59.396   12.363  ?   ?    70.579   7.7691 0.000000 7.769097 
1 1 1   -6   -4   39 o   52.446   8.6897   33.651   10.082   0.0000   0.0000   33.651   10.082  ?   ?    52.446   8.6897 0.000000 8.689677 
1 1 1   -6   -4   40 o   49.779   9.2686   30.881   10.188   0.0000   0.0000   30.881   10.188  ?   ?    49.779   9.2686 0.000000 9.268564 
1 1 1   -6   -4   41 o   87.694   15.482  106.333   29.986   0.0000   0.0000  106.333   29.986  ?   ?    87.694   15.482 0.000000 15.48191 
1 1 1   -6   -4   42 o   26.324   9.8606   7.0901   8.0311   0.0000   0.0000   7.0901   8.0311  ?   ?    26.324   9.8606 0.000000 9.860562 
1 1 1   -6   -4   43 o   15.653   7.3567  -6.2780   6.7402   0.0000   0.0000  -6.2780   6.7402  ?   ?    15.653   7.3567 0.000000 7.356739 
1 1 1   -6   -4   44 o   20.578   9.5092  -5.9490   10.526   0.0000   0.0000  -5.9490   10.526  ?   ?    20.578   9.5092 0.000000 9.509195 
1 1 1   -6   -3    1 o  770.226   25.739  6841.92  453.833   0.0000   0.0000  6841.92  453.833  ?   ?   770.226   25.739 0.000000 25.73884 
1 1 1   -6   -3    2 o  821.239   19.198  7753.67  361.427  7799.05  510.749  7708.15  511.522  821.975   27.142  817.122   27.346 4.852112 38.52913 
1 1 1   -6   -3    3 o  466.850   11.861  2502.88  126.840  2495.56  178.995  2510.26  179.763  465.727   16.793  467.096   16.815 -1.368958 23.76451 
1 1 1   -6   -3    4 o  573.686   13.999  3779.72  184.108  3908.34  259.891  3650.14  260.849  582.516   19.489  562.813   20.250 19.70306 28.10539 
1 1 1   -6   -3    5 o  709.753   16.847  5792.93  274.117  5981.14  386.822  5603.09  388.504  719.714   23.476  696.373   24.374 23.34155 33.84126 
1 1 1   -6   -3    6 o  130.510   6.3931  195.812   19.069  214.617   26.408  175.323   27.565  136.504   8.4807  123.202   9.8417 13.30225 12.99156 
1 1 1   -6   -3    7 o  436.774   15.846  2197.79  158.397  2197.79  158.397   0.0000   0.0000  436.774   15.846  ?   ?  0.000000 15.84570 
1 1 1   -6   -3    8 o  878.629   29.107  8968.41  585.463   0.0000   0.0000  8968.41  585.463  ?   ?   878.629   29.107 0.000000 29.10681 
1 1 1   -6   -3    9 o  467.584   16.634  2518.13  178.019   0.0000   0.0000  2518.13  178.019  ?   ?   467.584   16.634 0.000000 16.63414 
1 1 1   -6   -3   10 o  313.207   12.858  1128.25   92.125   0.0000   0.0000  1128.25   92.125  ?   ?   313.207   12.858 0.000000 12.85798 
1 1 1   -6   -3   11 o  718.014   23.946  5944.06  393.595   0.0000   0.0000  5944.06  393.595  ?   ?   718.014   23.946 0.000000 23.94559 
1 1 1   -6   -3   12 o  1096.93   25.375 13855.62  638.085   0.0000   0.0000 13855.62  638.085  ?   ?   1096.93   25.375 0.000000 25.37467 
1 1 1   -6   -3   13 o  602.967   14.610  4173.42  201.949   0.0000   0.0000  4173.42  201.949  ?   ?   602.967   14.610 0.000000 14.61000 
1 1 1   -6   -3   14 o  367.548   10.060  1550.73   84.684   0.0000   0.0000  1550.73   84.684  ?   ?   367.548   10.060 0.000000 10.05992 
1 1 1   -6   -3   15 o  730.371   17.598  6129.40  294.650   0.0000   0.0000  6129.40  294.650  ?   ?   730.371   17.598 0.000000 17.59798 
1 1 1   -6   -3   16 o  808.449   26.995  7548.57  499.602   0.0000   0.0000  7548.57  499.602  ?   ?   808.449   26.995 0.000000 26.99494 
1 1 1   -6   -3   17 o  638.350   21.909  4699.95  320.140   0.0000   0.0000  4699.95  320.140  ?   ?   638.350   21.909 0.000000 21.90919 
1 1 1   -6   -3   18 o  199.281   10.648  457.160   48.470   0.0000   0.0000  457.160   48.470  ?   ?   199.281   10.648 0.000000 10.64849 
1 1 1   -6   -3   19 o  382.790   10.143  1683.59   88.925   0.0000   0.0000  1683.59   88.925  ?   ?   382.790   10.143 0.000000 10.14256 
1 1 1   -6   -3   20 o  172.415   6.8417  341.618   26.988   0.0000   0.0000  341.618   26.988  ?   ?   172.415   6.8417 0.000000 6.841656 
1 1 1   -6   -3   21 o  540.244   13.157  3361.22  162.942   0.0000   0.0000  3361.22  162.942  ?   ?   540.244   13.157 0.000000 13.15658 
1 1 1   -6   -3   22 f  394.196   14.523  1796.07  131.017   0.0000   0.0000  1796.07  131.017  ?   ?   394.196   14.523 0.000000 14.52314 
1 1 1   -6   -3   23 o  181.102   9.4088  378.273   38.928   0.0000   0.0000  378.273   38.928  ?   ?   181.102   9.4088 0.000000 9.408789 
1 1 1   -6   -3   24 o  654.922   15.824  4973.77  237.571   0.0000   0.0000  4973.77  237.571  ?   ?   654.922   15.824 0.000000 15.82356 
1 1 1   -6   -3   25 o  328.937   9.5133  1247.22   71.661   0.0000   0.0000  1247.22   71.661  ?   ?   328.937   9.5133 0.000000 9.513250 
1 1 1   -6   -3   26 o  407.493   10.829  1918.71  101.074   0.0000   0.0000  1918.71  101.074  ?   ?   407.493   10.829 0.000000 10.82942 
1 1 1   -6   -3   27 o  284.775   8.7725  935.645   57.201   0.0000   0.0000  935.645   57.201  ?   ?   284.775   8.7725 0.000000 8.772487 
1 1 1   -6   -3   28 o  275.776   8.5354  877.784   53.896   0.0000   0.0000  877.784   53.896  ?   ?   275.776   8.5354 0.000000 8.535438 
1 1 1   -6   -3   29 o   52.745   8.2374   32.838   9.6347   0.0000   0.0000   32.838   9.6347  ?   ?    52.745   8.2374 0.000000 8.237410 
1 1 1   -6   -3   30 o   60.011   14.571   43.811   19.842   0.0000   0.0000   43.811   19.842  ?   ?    60.011   14.571 0.000000 14.57065 
1 1 1   -6   -3   31 o  375.672   15.594  1665.72  134.004   0.0000   0.0000  1665.72  134.004  ?   ?   375.672   15.594 0.000000 15.59388 
1 1 1   -6   -3   32 o  109.626   6.9858  139.184   17.465   0.0000   0.0000  139.184   17.465  ?   ?   109.626   6.9858 0.000000 6.985847 
1 1 1   -6   -3   34 o  250.094   11.111  735.838   63.545   0.0000   0.0000  735.838   63.545  ?   ?   250.094   11.111 0.000000 11.11125 
1 1 1   -6   -3   35 f  131.066   8.9629  201.796   26.768   0.0000   0.0000  201.796   26.768  ?   ?   131.066   8.9629 0.000000 8.962894 
1 1 1   -6   -3   36 f  123.906   7.1442  179.415   20.207   0.0000   0.0000  179.415   20.207  ?   ?   123.906   7.1442 0.000000 7.144248 
1 1 1   -6   -3   37 o  114.561   8.8650  155.918   23.101   0.0000   0.0000  155.918   23.101  ?   ?   114.561   8.8650 0.000000 8.865017 
1 1 1   -6   -3   38 f  125.967   7.3084  187.063   21.014   0.0000   0.0000  187.063   21.014  ?   ?   125.967   7.3084 0.000000 7.308354 
1 1 1   -6   -3   39 o   55.899   8.8644   38.197   10.981   0.0000   0.0000   38.197   10.981  ?   ?    55.899   8.8644 0.000000 8.864442 
1 1 1   -6   -3   40 o   58.288   8.6532   41.650   11.212   0.0000   0.0000   41.650   11.212  ?   ?    58.288   8.6532 0.000000 8.653246 
1 1 1   -6   -3   41 o   96.969   7.6819  113.314   16.937   0.0000   0.0000  113.314   16.937  ?   ?    96.969   7.6819 0.000000 7.681934 
1 1 1   -6   -3   42 o   56.539   17.527   48.211   25.064   0.0000   0.0000   48.211   25.064  ?   ?    56.539   17.527 0.000000 17.52724 
1 1 1   -6   -3   43 o   21.879   9.2102   1.8800   7.8621   0.0000   0.0000   1.8800   7.8621  ?   ?    21.879   9.2102 0.000000 9.210247 
1 1 1   -6   -3   44 o   55.981   8.9668   39.919   11.119   0.0000   0.0000   39.919   11.119  ?   ?    55.981   8.9668 0.000000 8.966760 
1 1 1   -6   -2    1 o  759.297   25.435  6647.86  442.103   0.0000   0.0000  6647.86  442.103  ?   ?   759.297   25.435 0.000000 25.43470 
1 1 1   -6   -2    2 o  1010.07   33.173 11809.64  767.103   0.0000   0.0000 11809.64  767.103  ?   ?   1010.07   33.173 0.000000 33.17347 
1 1 1   -6   -2    3 o  301.770   8.8220  1045.40   60.964  1081.47   85.965  1008.90   86.471  306.723   12.250  296.199   12.765 10.52444 17.69201 
1 1 1   -6   -2    4 o   85.811   6.1795   84.871   12.075   95.745   16.988   73.768   17.165   90.994   8.2330   79.613   9.5987 11.38114 12.64582 
1 1 1   -6   -2    5 o  443.114   11.410  2255.42  115.805  2281.13  163.275  2229.40  164.276  445.175   16.025  440.058   16.312 5.116516 22.86693 
1 1 1   -6   -2    6 o  454.424   11.608  2372.89  120.830  2350.51  170.129  2395.68  171.641  451.704   16.457  456.030   16.445 -4.326935 23.26539 
1 1 1   -6   -2    7 o  532.325   13.128  3256.39  160.209  3192.19  225.492  3321.82  227.662  526.027   18.729  536.649   18.533 -10.62268 26.34892 
1 1 1   -6   -2    8 o  264.598   11.421  805.500   69.114  805.500   69.114   0.0000   0.0000  264.598   11.421  ?   ?  0.000000 11.42109 
1 1 1   -6   -2    9 o  266.661   11.400  817.881   69.527   0.0000   0.0000  817.881   69.527  ?   ?   266.661   11.400 0.000000 11.39987 
1 1 1   -6   -2   10 o  368.113   13.886  1558.47  116.969   0.0000   0.0000  1558.47  116.969  ?   ?   368.113   13.886 0.000000 13.88581 
1 1 1   -6   -2   11 o  516.888   12.877  3066.56  152.579   0.0000   0.0000  3066.56  152.579  ?   ?   516.888   12.877 0.000000 12.87653 
1 1 1   -6   -2   12 o  490.950   12.318  2767.45  138.531   0.0000   0.0000  2767.45  138.531  ?   ?   490.950   12.318 0.000000 12.31839 
1 1 1   -6   -2   13 o  649.740   15.419  4846.70  229.669   0.0000   0.0000  4846.70  229.669  ?   ?   649.740   15.419 0.000000 15.41930 
1 1 1   -6   -2   14 o  774.591   18.576  6894.11  329.859   0.0000   0.0000  6894.11  329.859  ?   ?   774.591   18.576 0.000000 18.57621 
1 1 1   -6   -2   15 o  253.107   7.8747  735.372   45.636   0.0000   0.0000  735.372   45.636  ?   ?   253.107   7.8747 0.000000 7.874657 
1 1 1   -6   -2   16 o  207.846   7.2790  496.009   34.629   0.0000   0.0000  496.009   34.629  ?   ?   207.846   7.2790 0.000000 7.279007 
1 1 1   -6   -2   17 o  327.185   13.382  1231.39  100.157   0.0000   0.0000  1231.39  100.157  ?   ?   327.185   13.382 0.000000 13.38154 
1 1 1   -6   -2   18 o  1038.25   34.337 12556.63  816.135   0.0000   0.0000 12556.63  816.135  ?   ?   1038.25   34.337 0.000000 34.33687 
1 1 1   -6   -2   19 o  763.445   25.820  6762.40  451.240   0.0000   0.0000  6762.40  451.240  ?   ?   763.445   25.820 0.000000 25.81997 
1 1 1   -6   -2   20 o  479.845   12.107  2649.23  133.071   0.0000   0.0000  2649.23  133.071  ?   ?   479.845   12.107 0.000000 12.10681 
1 1 1   -6   -2   21 o  815.640   19.270  7702.50  360.309   0.0000   0.0000  7702.50  360.309  ?   ?   815.640   19.270 0.000000 19.26981 
1 1 1   -6   -2   22 o  382.669   10.121  1685.36   88.711   0.0000   0.0000  1685.36   88.711  ?   ?   382.669   10.121 0.000000 10.12133 
1 1 1   -6   -2   23 o  207.505   9.9326  496.595   47.112   0.0000   0.0000  496.595   47.112  ?   ?   207.505   9.9326 0.000000 9.932597 
1 1 1   -6   -2   24 o  232.374   10.436  623.274   55.450   0.0000   0.0000  623.274   55.450  ?   ?   232.374   10.436 0.000000 10.43570 
1 1 1   -6   -2   25 o  187.081   7.1934  402.853   30.793   0.0000   0.0000  402.853   30.793  ?   ?   187.081   7.1934 0.000000 7.193449 
1 1 1   -6   -2   26 o  533.953   13.267  3303.90  162.391   0.0000   0.0000  3303.90  162.391  ?   ?   533.953   13.267 0.000000 13.26658 
1 1 1   -6   -2   27 f  645.705   15.894  4866.35  235.266   0.0000   0.0000  4866.35  235.266  ?   ?   645.705   15.894 0.000000 15.89373 
1 1 1   -6   -2   28 o  176.865   7.1481  360.621   28.922   0.0000   0.0000  360.621   28.922  ?   ?   176.865   7.1481 0.000000 7.148070 
1 1 1   -6   -2   29 o  231.482   7.9927  618.437   42.350   0.0000   0.0000  618.437   42.350  ?   ?   231.482   7.9927 0.000000 7.992662 
1 1 1   -6   -2   30 o   99.211   6.9838  113.924   15.782   0.0000   0.0000  113.924   15.782  ?   ?    99.211   6.9838 0.000000 6.983801 
1 1 1   -6   -2   31 o  183.476   11.849  393.598   49.571   0.0000   0.0000  393.598   49.571  ?   ?   183.476   11.849 0.000000 11.84894 
1 1 1   -6   -2   33 o  351.134   9.8794  1436.19   79.446   0.0000   0.0000  1436.19   79.446  ?   ?   351.134   9.8794 0.000000 9.879441 
1 1 1   -6   -2   34 o   63.131   8.0813   46.994   11.428   0.0000   0.0000   46.994   11.428  ?   ?    63.131   8.0813 0.000000 8.081336 
1 1 1   -6   -2   35 o   74.760   9.1017   66.302   15.278   0.0000   0.0000   66.302   15.278  ?   ?    74.760   9.1017 0.000000 9.101739 
1 1 1   -6   -2   36 o   58.181   9.8867   41.003   12.715   0.0000   0.0000   41.003   12.715  ?   ?    58.181   9.8867 0.000000 9.886731 
1 1 1   -6   -2   37 o   72.409   7.8275   62.192   12.787   0.0000   0.0000   62.192   12.787  ?   ?    72.409   7.8275 0.000000 7.827484 
1 1 1   -6   -2   38 o  124.828   7.2524  183.574   20.664   0.0000   0.0000  183.574   20.664  ?   ?   124.828   7.2524 0.000000 7.252395 
1 1 1   -6   -2   39 o   34.411   10.218   14.655   8.6456   0.0000   0.0000   14.655   8.6456  ?   ?    34.411   10.218 0.000000 10.21847 
1 1 1   -6   -2   40 o   27.765   9.9708   8.3432   8.0758   0.0000   0.0000   8.3432   8.0758  ?   ?    27.765   9.9708 0.000000 9.970816 
1 1 1   -6   -2   41 o   95.776   9.1537  112.650   19.854   0.0000   0.0000  112.650   19.854  ?   ?    95.776   9.1537 0.000000 9.153680 
1 1 1   -6   -2   42 o   84.047   8.0412   86.050   15.305   0.0000   0.0000   86.050   15.305  ?   ?    84.047   8.0412 0.000000 8.041241 
1 1 1   -6   -2   43 o   31.681   14.258  -0.8667   21.735   0.0000   0.0000  -0.8667   21.735  ?   ?    31.681   14.258 0.000000 14.25798 
1 1 1   -6   -2   44 o   59.951   9.0921   45.711   12.104   0.0000   0.0000   45.711   12.104  ?   ?    59.951   9.0921 0.000000 9.092076 
1 1 1   -6   -1    1 f  838.743   27.870  8119.41  535.136   0.0000   0.0000  8119.41  535.136  ?   ?   838.743   27.870 0.000000 27.87017 
1 1 1   -6   -1    2 o  541.642   19.014  3376.58  235.731   0.0000   0.0000  3376.58  235.731  ?   ?   541.642   19.014 0.000000 19.01422 
1 1 1   -6   -1    3 o  131.537   9.2726  199.450   27.781   0.0000   0.0000  199.450   27.781  ?   ?   131.537   9.2726 0.000000 9.272573 
1 1 1   -6   -1    4 o  768.779   18.104  6796.19  319.062  7046.31  450.943  6545.46  451.501  781.224   25.213  752.698   26.206 28.52563 36.36520 
1 1 1   -6   -1    5 o  292.366   8.6618  981.465   57.990  906.607   81.616  1057.79   82.411  280.693   12.717  303.308   11.875 -22.61530 17.39923 
1 1 1   -6   -1    6 o  587.604   14.306  3968.81  192.710  4004.13  271.979  3933.21  273.089  589.056   20.171  583.757   20.438 5.298584 28.71551 
1 1 1   -6   -1    7 o  268.392   8.2703  827.296   50.824  864.280   71.228  788.935   72.542  274.098   11.360  261.789   12.121 12.30954 16.61215 
1 1 1   -6   -1    8 o  347.310   9.5723  1385.47   76.141  1313.84  106.713  1459.76  108.672  337.822   13.809  356.168   13.333 -18.34583 19.19498 
1 1 1   -6   -1    9 o  156.995   9.3114  283.808   33.362  283.808   33.362   0.0000   0.0000  156.995   9.3114  ?   ?  0.000000 9.311416 
1 1 1   -6   -1   10 o  792.432   26.317  7254.52  477.410   0.0000   0.0000  7254.52  477.410  ?   ?   792.432   26.317 0.000000 26.31678 
1 1 1   -6   -1   11 o  676.412   22.728  5271.64  351.931   0.0000   0.0000  5271.64  351.931  ?   ?   676.412   22.728 0.000000 22.72816 
1 1 1   -6   -1   12 o  190.783   7.0517  417.914   30.788   0.0000   0.0000  417.914   30.788  ?   ?   190.783   7.0517 0.000000 7.051696 
1 1 1   -6   -1   13 o  1079.24   24.959 13406.27  617.519   0.0000   0.0000 13406.27  617.519  ?   ?   1079.24   24.959 0.000000 24.95934 
1 1 1   -6   -1   14 o  1362.87   31.139 21435.98  972.865   0.0000   0.0000 21435.98  972.865  ?   ?   1362.87   31.139 0.000000 31.13867 
1 1 1   -6   -1   15 o  831.474   19.450  7947.81  370.733   0.0000   0.0000  7947.81  370.733  ?   ?   831.474   19.450 0.000000 19.44971 
1 1 1   -6   -1   16 o  204.070   7.1661  478.143   33.472   0.0000   0.0000  478.143   33.472  ?   ?   204.070   7.1661 0.000000 7.166101 
1 1 1   -6   -1   17 o  373.923   10.089  1605.52   86.408   0.0000   0.0000  1605.52   86.408  ?   ?   373.923   10.089 0.000000 10.08947 
1 1 1   -6   -1   18 o  913.752   30.422  9695.61  636.371   0.0000   0.0000  9695.61  636.371  ?   ?   913.752   30.422 0.000000 30.42210 
1 1 1   -6   -1   19 o  1105.40   36.721 14339.19  929.247   0.0000   0.0000 14339.19  929.247  ?   ?   1105.40   36.721 0.000000 36.72108 
1 1 1   -6   -1   20 o  1280.72   42.960 19577.10  1259.52   0.0000   0.0000 19577.10  1259.52  ?   ?   1280.72   42.960 0.000000 42.96036 
1 1 1   -6   -1   21 o  521.146   12.930  3127.29  154.472   0.0000   0.0000  3127.29  154.472  ?   ?   521.146   12.930 0.000000 12.92976 
1 1 1   -6   -1   22 o  391.814   10.679  1767.64   95.828   0.0000   0.0000  1767.64   95.828  ?   ?   391.814   10.679 0.000000 10.67872 
1 1 1   -6   -1   23 o  189.423   7.0724  412.663   30.658   0.0000   0.0000  412.663   30.658  ?   ?   189.423   7.0724 0.000000 7.072429 
1 1 1   -6   -1   24 o  164.599   9.1097  312.669   34.240   0.0000   0.0000  312.669   34.240  ?   ?   164.599   9.1097 0.000000 9.109661 
1 1 1   -6   -1   25 o  438.363   15.825  2234.41  158.773   0.0000   0.0000  2234.41  158.773  ?   ?   438.363   15.825 0.000000 15.82549 
1 1 1   -6   -1   26 o  404.090   10.738  1886.40   99.381   0.0000   0.0000  1886.40   99.381  ?   ?   404.090   10.738 0.000000 10.73772 
1 1 1   -6   -1   27 o  422.824   11.027  2068.48  106.791   0.0000   0.0000  2068.48  106.791  ?   ?   422.824   11.027 0.000000 11.02671 
1 1 1   -6   -1   28 o  426.433   11.383  2107.52  111.175   0.0000   0.0000  2107.52  111.175  ?   ?   426.433   11.383 0.000000 11.38272 
1 1 1   -6   -1   29 o  232.189   8.0403  622.223   42.732   0.0000   0.0000  622.223   42.732  ?   ?   232.189   8.0403 0.000000 8.040254 
1 1 1   -6   -1   30 o  279.754   8.5899  904.451   55.024   0.0000   0.0000  904.451   55.024  ?   ?   279.754   8.5899 0.000000 8.589884 
1 1 1   -6   -1   32 o  269.233   13.349  851.883   82.135   0.0000   0.0000  851.883   82.135  ?   ?   269.233   13.349 0.000000 13.34923 
1 1 1   -6   -1   33 o  256.607   13.252  777.566   77.694   0.0000   0.0000  777.566   77.694  ?   ?   256.607   13.252 0.000000 13.25237 
1 1 1   -6   -1   34 o  253.597   8.4223  748.295   48.896   0.0000   0.0000  748.295   48.896  ?   ?   253.597   8.4223 0.000000 8.422302 
1 1 1   -6   -1   35 o   79.612   7.4290   74.275   13.402   0.0000   0.0000   74.275   13.402  ?   ?    79.612   7.4290 0.000000 7.428953 
1 1 1   -6   -1   36 o  142.548   7.2311  237.335   23.553   0.0000   0.0000  237.335   23.553  ?   ?   142.548   7.2311 0.000000 7.231068 
1 1 1   -6   -1   37 o   75.855   8.8992   68.817   15.181   0.0000   0.0000   68.817   15.181  ?   ?    75.855   8.8992 0.000000 8.899211 
1 1 1   -6   -1   38 o   72.025   7.7761   61.774   12.636   0.0000   0.0000   61.774   12.636  ?   ?    72.025   7.7761 0.000000 7.776144 
1 1 1   -6   -1   39 o  139.664   7.4187  231.061   23.667   0.0000   0.0000  231.061   23.667  ?   ?   139.664   7.4187 0.000000 7.418735 
1 1 1   -6   -1   40 o   98.227   7.5811  115.408   16.939   0.0000   0.0000  115.408   16.939  ?   ?    98.227   7.5811 0.000000 7.581060 
1 1 1   -6   -1   41 o   96.648   7.4773  112.122   16.438   0.0000   0.0000  112.122   16.438  ?   ?    96.648   7.4773 0.000000 7.477333 
1 1 1   -6   -1   42 o   17.630   8.0743  -4.2957   7.3548   0.0000   0.0000  -4.2957   7.3548  ?   ?    17.630   8.0743 0.000000 8.074290 
1 1 1   -6   -1   43 o   51.298   9.5207   33.659   10.784   0.0000   0.0000   33.659   10.784  ?   ?    51.298   9.5207 0.000000 9.520674 
1 1 1   -6   -1   44 o   15.984   8.0478 -38.1583   13.468   0.0000   0.0000 -38.1583   13.468  ?   ?    15.984   8.0478 0.000000 8.047814 
1 1 1   -6    0    1 o  157.935   9.7556  287.202   35.148   0.0000   0.0000  287.202   35.148  ?   ?   157.935   9.7556 0.000000 9.755573 
1 1 1   -6    0    2 o  403.336   15.188  1870.79  140.182   0.0000   0.0000  1870.79  140.182  ?   ?   403.336   15.188 0.000000 15.18804 
1 1 1   -6    0    3 o  700.541   23.705  5659.59  380.143   0.0000   0.0000  5659.59  380.143  ?   ?   700.541   23.705 0.000000 23.70501 
1 1 1   -6    0    4 o  564.678   19.691  3673.54  254.511   0.0000   0.0000  3673.54  254.511  ?   ?   564.678   19.691 0.000000 19.69113 
1 1 1   -6    0    5 f  1111.98   25.584 14282.59  652.173 13820.22  921.965 14745.65  922.659  1088.69   36.995  1125.19   35.816 -36.49463 51.49155 
1 1 1   -6    0    6 o  461.719   11.795  2449.86  124.745  2436.60  175.994  2463.24  176.841  459.871   16.722  462.383   16.711 -2.512085 23.64057 
1 1 1   -6    0    7 o  544.009   13.445  3401.24  167.668  3543.50  236.535  3257.57  237.708  554.282   18.642  531.256   19.552 23.02551 27.01429 
1 1 1   -6    0    8 o  346.386   13.529  1380.85  107.225  1380.85  107.225   0.0000   0.0000  346.386   13.529  ?   ?  0.000000 13.52923 
1 1 1   -6    0    9 o  571.894   13.957  3757.43  182.977  3710.92  257.623  3804.78  259.931  567.342   19.838  574.492   19.766 -7.150391 28.00477 
1 1 1   -6    0   10 o  168.205   6.6746  324.944   25.686  289.708   36.499  359.517   36.155  158.586   10.092  176.811   8.9489 -18.22484 13.48819 
1 1 1   -6    0   11 o  339.124   13.159  1321.92  102.111   0.0000   0.0000  1321.92  102.111  ?   ?   339.124   13.159 0.000000 13.15949 
1 1 1   -6    0   12 o   68.479   6.1759   54.201   9.5911   0.0000   0.0000   54.201   9.5911  ?   ?    68.479   6.1759 0.000000 6.175919 
1 1 1   -6    0   13 o  409.698   10.695  1926.72  100.360   0.0000   0.0000  1926.72  100.360  ?   ?   409.698   10.695 0.000000 10.69474 
1 1 1   -6    0   14 o  998.801   23.374 11478.96  535.189   0.0000   0.0000 11478.96  535.189  ?   ?   998.801   23.374 0.000000 23.37378 
1 1 1   -6    0   15 o  666.313   16.073  5099.22  245.518   0.0000   0.0000  5099.22  245.518  ?   ?   666.313   16.073 0.000000 16.07332 
1 1 1   -6    0   16 o  299.710   8.8940  1031.24   61.040   0.0000   0.0000  1031.24   61.040  ?   ?   299.710   8.8940 0.000000 8.893966 
1 1 1   -6    0   17 o  509.654   12.596  2982.34  147.163   0.0000   0.0000  2982.34  147.163  ?   ?   509.654   12.596 0.000000 12.59574 
1 1 1   -6    0   18 o  242.478   7.8116  675.172   43.365   0.0000   0.0000  675.172   43.365  ?   ?   242.478   7.8116 0.000000 7.811586 
1 1 1   -6    0   19 o  241.969   7.6761  672.459   42.525   0.0000   0.0000  672.459   42.525  ?   ?   241.969   7.6761 0.000000 7.676090 
1 1 1   -6    0   20 o  345.467   14.084  1376.28  111.304   0.0000   0.0000  1376.28  111.304  ?   ?   345.467   14.084 0.000000 14.08368 
1 1 1   -6    0   21 o  429.934   16.289  2137.28  160.259   0.0000   0.0000  2137.28  160.259  ?   ?   429.934   16.289 0.000000 16.28950 
1 1 1   -6    0   22 o  409.133   10.841  1927.57  101.594   0.0000   0.0000  1927.57  101.594  ?   ?   409.133   10.841 0.000000 10.84140 
1 1 1   -6    0   23 o  328.771   9.2648  1244.17   69.759   0.0000   0.0000  1244.17   69.759  ?   ?   328.771   9.2648 0.000000 9.264846 
1 1 1   -6    0   24 o  516.234   13.198  3081.04  156.062   0.0000   0.0000  3081.04  156.062  ?   ?   516.234   13.198 0.000000 13.19803 
1 1 1   -6    0   25 o  213.672   10.050  527.257   49.091   0.0000   0.0000  527.257   49.091  ?   ?   213.672   10.050 0.000000 10.05017 
1 1 1   -6    0   26 o  369.775   13.914  1588.33  117.733   0.0000   0.0000  1588.33  117.733  ?   ?   369.775   13.914 0.000000 13.91355 
1 1 1   -6    0   27 o  285.443   8.9919  940.234   58.766   0.0000   0.0000  940.234   58.766  ?   ?   285.443   8.9919 0.000000 8.991861 
1 1 1   -6    0   28 o  231.880   7.8725  620.065   41.788   0.0000   0.0000  620.065   41.788  ?   ?   231.880   7.8725 0.000000 7.872546 
1 1 1   -6    0   29 o  153.845   7.0442  273.040   24.778   0.0000   0.0000  273.040   24.778  ?   ?   153.845   7.0442 0.000000 7.044203 
1 1 1   -6    0   30 o  164.814   11.638  317.012   43.690   0.0000   0.0000  317.012   43.690  ?   ?   164.814   11.638 0.000000 11.63831 
1 1 1   -6    0   31 o  168.591   7.3593  328.411   28.374   0.0000   0.0000  328.411   28.374  ?   ?   168.591   7.3593 0.000000 7.359283 
1 1 1   -6    0   32 o  266.845   8.6761  824.950   53.004   0.0000   0.0000  824.950   53.004  ?   ?   266.845   8.6761 0.000000 8.676137 
1 1 1   -6    0   33 o  168.783   12.171  335.791   46.777   0.0000   0.0000  335.791   46.777  ?   ?   168.783   12.171 0.000000 12.17104 
1 1 1   -6    0   34 o   47.932   15.383   27.211   19.151   0.0000   0.0000   27.211   19.151  ?   ?    47.932   15.383 0.000000 15.38281 
1 1 1   -6    0   35 o  154.031   7.3994  276.375   26.051   0.0000   0.0000  276.375   26.051  ?   ?   154.031   7.3994 0.000000 7.399415 
1 1 1   -6    0   36 o   80.164   7.4417   75.554   13.520   0.0000   0.0000   75.554   13.520  ?   ?    80.164   7.4417 0.000000 7.441656 
1 1 1   -6    0   37 o   39.816   9.6847   19.550   8.7538   0.0000   0.0000   19.550   8.7538  ?   ?    39.816   9.6847 0.000000 9.684739 
1 1 1   -6    0   38 o   73.111   8.8645   64.313   14.554   0.0000   0.0000   64.313   14.554  ?   ?    73.111   8.8645 0.000000 8.864495 
1 1 1   -6    0   39 o   54.008   8.6857   35.598   10.389   0.0000   0.0000   35.598   10.389  ?   ?    54.008   8.6857 0.000000 8.685657 
1 1 1   -6    0   40 o   89.398   7.6730   95.771   15.573   0.0000   0.0000   95.771   15.573  ?   ?    89.398   7.6730 0.000000 7.672996 
1 1 1   -6    0   41 o   87.412   9.1413   93.778   18.048   0.0000   0.0000   93.778   18.048  ?   ?    87.412   9.1413 0.000000 9.141295 
1 1 1   -6    0   42 o   57.863   9.0070   41.725   11.559   0.0000   0.0000   41.725   11.559  ?   ?    57.863   9.0070 0.000000 9.006987 
1 1 1   -6    0   43 o   40.827   10.254   21.828   9.5823   0.0000   0.0000   21.828   9.5823  ?   ?    40.827   10.254 0.000000 10.25353 
1 1 1   -6    0   44 o   19.218   8.4738  -1.0375   7.2815   0.0000   0.0000  -1.0375   7.2815  ?   ?    19.218   8.4738 0.000000 8.473758 
1 1 1   -6    1    1 o  255.430   11.611  750.179   67.810   0.0000   0.0000  750.179   67.810  ?   ?   255.430   11.611 0.000000 11.61065 
1 1 1   -6    1    2 o  984.904   32.459 11228.55  731.865   0.0000   0.0000 11228.55  731.865  ?   ?   984.904   32.459 0.000000 32.45872 
1 1 1   -6    1    3 o  593.623   20.555  4059.75  279.303   0.0000   0.0000  4059.75  279.303  ?   ?   593.623   20.555 0.000000 20.55520 
1 1 1   -6    1    4 o  428.738   15.898  2115.46  155.982   0.0000   0.0000  2115.46  155.982  ?   ?   428.738   15.898 0.000000 15.89782 
1 1 1   -6    1    5 f  757.101   17.900  6596.51  310.674  6802.95  439.009  6389.40  439.711  767.005   25.001  743.074   25.852 23.93079 35.96370 
1 1 1   -6    1    6 o  1247.62   28.701 18047.97  820.883 18373.54  1160.49 17721.94  1161.31  1251.14   40.515  1228.16   41.306 22.97559 57.85875 
1 1 1   -6    1    7 o  442.040   16.170  2251.07  163.583  2251.07  163.583   0.0000   0.0000  442.040   16.170  ?   ?  0.000000 16.17005 
1 1 1   -6    1    8 o  511.637   12.815  3008.82  150.193  3133.17  211.843  2883.14  212.971  521.455   17.747  500.059   18.610 21.39603 25.71605 
1 1 1   -6    1    9 o  127.011   6.4903  185.473   18.835  187.146   26.185  183.680   27.111  127.403   9.0240  126.176   9.4414 1.226677 13.06035 
1 1 1   -6    1   10 o   97.676   9.1924  110.403   20.341   0.0000   0.0000  110.403   20.341  ?   ?    97.676   9.1924 0.000000 9.192391 
1 1 1   -6    1   11 o  462.846   16.539  2463.45  175.206   0.0000   0.0000  2463.45  175.206  ?   ?   462.846   16.539 0.000000 16.53906 
1 1 1   -6    1   12 o  507.275   17.757  2959.18  206.174   0.0000   0.0000  2959.18  206.174  ?   ?   507.275   17.757 0.000000 17.75670 
1 1 1   -6    1   13 f  204.841   7.3091  481.736   34.268   0.0000   0.0000  481.736   34.268  ?   ?   204.841   7.3091 0.000000 7.309138 
1 1 1   -6    1   14 o  349.857   9.8722  1405.07   79.099   0.0000   0.0000  1405.07   79.099  ?   ?   349.857   9.8722 0.000000 9.872242 
1 1 1   -6    1   15 o  246.673   7.3434  698.365   41.480   0.0000   0.0000  698.365   41.480  ?   ?   246.673   7.3434 0.000000 7.343401 
1 1 1   -6    1   16 o  341.133   9.5579  1336.04   74.672   0.0000   0.0000  1336.04   74.672  ?   ?   341.133   9.5579 0.000000 9.557900 
1 1 1   -6    1   17 o  450.935   11.349  2335.52  117.224   0.0000   0.0000  2335.52  117.224  ?   ?   450.935   11.349 0.000000 11.34873 
1 1 1   -6    1   18 o  612.175   14.961  4308.80  209.957   0.0000   0.0000  4308.80  209.957  ?   ?   612.175   14.961 0.000000 14.96081 
1 1 1   -6    1   19 o  642.705   15.610  4755.38  229.996   0.0000   0.0000  4755.38  229.996  ?   ?   642.705   15.610 0.000000 15.61022 
1 1 1   -6    1   20 o  235.822   7.7624  639.005   41.907   0.0000   0.0000  639.005   41.907  ?   ?   235.822   7.7624 0.000000 7.762430 
1 1 1   -6    1   21 o  197.428   11.113  449.738   50.093   0.0000   0.0000  449.738   50.093  ?   ?   197.428   11.113 0.000000 11.11284 
1 1 1   -6    1   22 f  623.663   21.962  4536.98  313.501   0.0000   0.0000  4536.98  313.501  ?   ?   623.663   21.962 0.000000 21.96180 
1 1 1   -6    1   23 f  393.665   10.814  1786.04   97.497   0.0000   0.0000  1786.04   97.497  ?   ?   393.665   10.814 0.000000 10.81374 
1 1 1   -6    1   24 o  610.079   14.896  4310.00  208.327   0.0000   0.0000  4310.00  208.327  ?   ?   610.079   14.896 0.000000 14.89567 
1 1 1   -6    1   25 o  235.100   8.0535  636.481   43.341   0.0000   0.0000  636.481   43.341  ?   ?   235.100   8.0535 0.000000 8.053494 
1 1 1   -6    1   26 o  261.272   11.116  789.890   66.425   0.0000   0.0000  789.890   66.425  ?   ?   261.272   11.116 0.000000 11.11553 
1 1 1   -6    1   28 o  197.826   7.5461  451.267   34.159   0.0000   0.0000  451.267   34.159  ?   ?   197.826   7.5461 0.000000 7.546115 
1 1 1   -6    1   29 o  187.422   7.3580  405.155   31.553   0.0000   0.0000  405.155   31.553  ?   ?   187.422   7.3580 0.000000 7.358047 
1 1 1   -6    1   30 o  217.921   10.240  551.142   51.011   0.0000   0.0000  551.142   51.011  ?   ?   217.921   10.240 0.000000 10.23956 
1 1 1   -6    1   31 o  321.127   9.3016  1194.61   68.403   0.0000   0.0000  1194.61   68.403  ?   ?   321.127   9.3016 0.000000 9.301649 
1 1 1   -6    1   32 o   82.032   7.4155   78.306   13.795   0.0000   0.0000   78.306   13.795  ?   ?    82.032   7.4155 0.000000 7.415532 
1 1 1   -6    1   33 o  124.453   7.1833  179.583   20.407   0.0000   0.0000  179.583   20.407  ?   ?   124.453   7.1833 0.000000 7.183293 
1 1 1   -6    1   34 o   82.168   14.596   82.830   26.487   0.0000   0.0000   82.830   26.487  ?   ?    82.168   14.596 0.000000 14.59628 
1 1 1   -6    1   35 o   71.262   16.368   64.453   26.176   0.0000   0.0000   64.453   26.176  ?   ?    71.262   16.368 0.000000 16.36814 
1 1 1   -6    1   36 o   64.526   8.0163   49.399   11.603   0.0000   0.0000   49.399   11.603  ?   ?    64.526   8.0163 0.000000 8.016315 
1 1 1   -6    1   37 o   71.447   9.1403   61.285   14.628   0.0000   0.0000   61.285   14.628  ?   ?    71.447   9.1403 0.000000 9.140344 
1 1 1   -6    1   38 o   50.691   8.8370   31.306   9.8961   0.0000   0.0000   31.306   9.8961  ?   ?    50.691   8.8370 0.000000 8.837013 
1 1 1   -6    1   39 o  108.168   8.8517  140.795   21.758   0.0000   0.0000  140.795   21.758  ?   ?   108.168   8.8517 0.000000 8.851707 
1 1 1   -6    1   40 o   87.633   9.0456   93.556   17.911   0.0000   0.0000   93.556   17.911  ?   ?    87.633   9.0456 0.000000 9.045640 
1 1 1   -6    1   41 o  113.506   7.4378  154.189   19.247   0.0000   0.0000  154.189   19.247  ?   ?   113.506   7.4378 0.000000 7.437829 
1 1 1   -6    1   42 o   74.393   7.9980   67.443   13.426   0.0000   0.0000   67.443   13.426  ?   ?    74.393   7.9980 0.000000 7.997977 
1 1 1   -6    1   43 o   47.249   9.7156   28.735   10.172   0.0000   0.0000   28.735   10.172  ?   ?    47.249   9.7156 0.000000 9.715565 
1 1 1   -6    1   44 o   59.682   9.2694   45.233   12.271   0.0000   0.0000   45.233   12.271  ?   ?    59.682   9.2694 0.000000 9.269373 
1 1 1   -6    2    1 o  802.183   26.790  7427.22  491.962   0.0000   0.0000  7427.22  491.962  ?   ?   802.183   26.790 0.000000 26.78975 
1 1 1   -6    2    2 o  976.164   32.191 11033.96  719.390   0.0000   0.0000 11033.96  719.390  ?   ?   976.164   32.191 0.000000 32.19117 
1 1 1   -6    2    3 o  425.852   15.874  2086.72  154.702   0.0000   0.0000  2086.72  154.702  ?   ?   425.852   15.874 0.000000 15.87445 
1 1 1   -6    2    4 o  856.842   28.550  8502.42  560.016   0.0000   0.0000  8502.42  560.016  ?   ?   856.842   28.550 0.000000 28.55008 
1 1 1   -6    2    5 o  472.224   17.118  2569.39  184.999   0.0000   0.0000  2569.39  184.999  ?   ?   472.224   17.118 0.000000 17.11756 
1 1 1   -6    2    6 o  369.699   14.291  1573.55  120.892  1573.55  120.892   0.0000   0.0000  369.699   14.291  ?   ?  0.000000 14.29121 
1 1 1   -6    2    7 o  786.458   18.541  7123.43  334.284  7304.55  472.213  6941.48  473.289  794.169   25.972  773.927   26.716 20.24170 37.26025 
1 1 1   -6    2    8 o  821.402   19.265  7768.58  362.756  7814.75  512.504  7722.21  513.527  821.551   27.250  816.600   27.471 4.950439 38.69378 
1 1 1   -6    2    9 o  1176.77   38.601 16123.82  1039.94   0.0000   0.0000 16123.82  1039.94  ?   ?   1176.77   38.601 0.000000 38.60139 
1 1 1   -6    2   10 o  402.471   10.669  1859.68   98.347  1846.47  138.180  1873.23  140.006  400.718   15.069  403.608   15.159 -2.890289 21.37415 
1 1 1   -6    2   11 o  435.999   11.336  2182.29  113.209  2271.18  158.901  2090.65  161.331  444.494   15.618  426.363   16.537 18.13113 22.74674 
1 1 1   -6    2   12 o  908.102   29.832  9516.36  620.198   0.0000   0.0000  9516.36  620.198  ?   ?   908.102   29.832 0.000000 29.83228 
1 1 1   -6    2   13 o   70.074   8.4728   57.133   13.335   0.0000   0.0000   57.133   13.335  ?   ?    70.074   8.4728 0.000000 8.472808 
1 1 1   -6    2   14 o  455.129   11.635  2378.19  121.296   0.0000   0.0000  2378.19  121.296  ?   ?   455.129   11.635 0.000000 11.63507 
1 1 1   -6    2   15 o  612.941   14.760  4313.90  207.396   0.0000   0.0000  4313.90  207.396  ?   ?   612.941   14.760 0.000000 14.75984 
1 1 1   -6    2   16 o  1059.46   24.479 12938.89  594.528   0.0000   0.0000 12938.89  594.528  ?   ?   1059.46   24.479 0.000000 24.47868 
1 1 1   -6    2   17 o  291.863   8.7722  978.135   58.626   0.0000   0.0000  978.135   58.626  ?   ?   291.863   8.7722 0.000000 8.772171 
1 1 1   -6    2   18 o  278.010   11.455  889.087   72.852   0.0000   0.0000  889.087   72.852  ?   ?   278.010   11.455 0.000000 11.45546 
1 1 1   -6    2   19 o  303.388   8.8683  1057.50   61.613   0.0000   0.0000  1057.50   61.613  ?   ?   303.388   8.8683 0.000000 8.868306 
1 1 1   -6    2   20 o  151.038   6.7231  262.281   23.220   0.0000   0.0000  262.281   23.220  ?   ?   151.038   6.7231 0.000000 6.723058 
1 1 1   -6    2   21 o  301.384   9.0003  1044.53   62.114   0.0000   0.0000  1044.53   62.114  ?   ?   301.384   9.0003 0.000000 9.000320 
1 1 1   -6    2   22 o  385.631   15.273  1721.06  134.749   0.0000   0.0000  1721.06  134.749  ?   ?   385.631   15.273 0.000000 15.27269 
1 1 1   -6    2   23 o  100.954   10.625  118.638   24.222   0.0000   0.0000  118.638   24.222  ?   ?   100.954   10.625 0.000000 10.62507 
1 1 1   -6    2   24 o   63.518   6.8480   46.881   9.8141   0.0000   0.0000   46.881   9.8141  ?   ?    63.518   6.8480 0.000000 6.847989 
1 1 1   -6    2   25 o  278.982   8.4703  896.429   54.109   0.0000   0.0000  896.429   54.109  ?   ?   278.982   8.4703 0.000000 8.470338 
1 1 1   -6    2   26 o  175.101   7.1721  353.164   28.729   0.0000   0.0000  353.164   28.729  ?   ?   175.101   7.1721 0.000000 7.172137 
1 1 1   -6    2   27 o   78.710   8.5487   72.210   15.178   0.0000   0.0000   72.210   15.178  ?   ?    78.710   8.5487 0.000000 8.548655 
1 1 1   -6    2   28 o  190.424   9.6305  419.771   41.904   0.0000   0.0000  419.771   41.904  ?   ?   190.424   9.6305 0.000000 9.630463 
1 1 1   -6    2   30 o  134.851   7.0943  210.053   21.854   0.0000   0.0000  210.053   21.854  ?   ?   134.851   7.0943 0.000000 7.094260 
1 1 1   -6    2   31 o  220.191   7.6287  560.067   38.450   0.0000   0.0000  560.067   38.450  ?   ?   220.191   7.6287 0.000000 7.628689 
1 1 1   -6    2   32 f  404.406   11.014  1906.42  102.010   0.0000   0.0000  1906.42  102.010  ?   ?   404.406   11.014 0.000000 11.01360 
1 1 1   -6    2   33 o  369.690   10.500  1596.08   88.899   0.0000   0.0000  1596.08   88.899  ?   ?   369.690   10.500 0.000000 10.50023 
1 1 1   -6    2   34 o   24.440   9.2686   5.0224   7.1451   0.0000   0.0000   5.0224   7.1451  ?   ?    24.440   9.2686 0.000000 9.268641 
1 1 1   -6    2   35 o   94.933   14.648  111.250   30.853   0.0000   0.0000  111.250   30.853  ?   ?    94.933   14.648 0.000000 14.64786 
1 1 1   -6    2   36 o  133.125   13.006  215.981   39.187   0.0000   0.0000  215.981   39.187  ?   ?   133.125   13.006 0.000000 13.00638 
1 1 1   -6    2   37 o  109.598   13.629  149.473   33.506   0.0000   0.0000  149.473   33.506  ?   ?   109.598   13.629 0.000000 13.62931 
1 1 1   -6    2   38 o   53.892   8.7787   35.276   10.473   0.0000   0.0000   35.276   10.473  ?   ?    53.892   8.7787 0.000000 8.778687 
1 1 1   -6    2   39 o   23.607   9.0315   4.8519   6.8216   0.0000   0.0000   4.8519   6.8216  ?   ?    23.607   9.0315 0.000000 9.031463 
1 1 1   -6    2   40 o   59.567   9.8372   44.155   12.965   0.0000   0.0000   44.155   12.965  ?   ?    59.567   9.8372 0.000000 9.837198 
1 1 1   -6    2   41 o   22.634   9.2425   2.9317   7.5872   0.0000   0.0000   2.9317   7.5872  ?   ?    22.634   9.2425 0.000000 9.242516 
1 1 1   -6    2   42 o   39.018   10.003   19.601   8.9885   0.0000   0.0000   19.601   8.9885  ?   ?    39.018   10.003 0.000000 10.00302 
1 1 1   -6    2   43 o   64.117   8.5882   51.174   12.306   0.0000   0.0000   51.174   12.306  ?   ?    64.117   8.5882 0.000000 8.588194 
1 1 1   -6    2   44 o   64.890   9.0797   53.056   13.137   0.0000   0.0000   53.056   13.137  ?   ?    64.890   9.0797 0.000000 9.079704 
1 1 1   -6    3    1 o  976.628   32.223 11043.61  720.445   0.0000   0.0000 11043.61  720.445  ?   ?   976.628   32.223 0.000000 32.22309 
1 1 1   -6    3    2 o  515.026   18.323  3053.99  215.988   0.0000   0.0000  3053.99  215.988  ?   ?   515.026   18.323 0.000000 18.32290 
1 1 1   -6    3    3 o  331.340   13.394  1262.88  101.525   0.0000   0.0000  1262.88  101.525  ?   ?   331.340   13.394 0.000000 13.39350 
1 1 1   -6    3    4 o  322.733   13.226  1198.49   97.647   0.0000   0.0000  1198.49   97.647  ?   ?   322.733   13.226 0.000000 13.22630 
1 1 1   -6    3    6 o  199.718   10.520  459.177   47.995   0.0000   0.0000  459.177   47.995  ?   ?   199.718   10.520 0.000000 10.51997 
1 1 1   -6    3    7 o  423.985   11.141  2065.25  108.193  2198.13  152.650  1931.12  153.368  436.987   15.261  409.417   16.374 27.56955 22.38323 
1 1 1   -6    3    8 o  1534.06   50.507 27766.59  1773.80   0.0000   0.0000 27766.59  1773.80  ?   ?   1534.06   50.507 0.000000 50.50739 
1 1 1   -6    3    9 o  664.155   15.947  5067.49  242.798  5245.40  342.752  4888.30  343.988  674.637   22.192  651.096   23.083 23.54150 32.02047 
1 1 1   -6    3   10 o  454.326   11.708  2369.89  121.835  2457.60  171.680  2280.89  172.929  462.314   16.224  445.293   16.971 17.02029 23.47863 
1 1 1   -6    3   11 o  691.776   16.455  5494.95  260.957  5366.11  367.971  5625.31  370.137  682.588   23.551  698.957   23.132 -16.36853 33.01103 
1 1 1   -6    3   12 o  371.307   10.106  1582.48   85.938  1566.26  120.360  1599.34  122.745  369.143   14.250  373.018   14.381 -3.874664 20.24515 
1 1 1   -6    3   13 o  673.893   22.676  5229.23  349.821   0.0000   0.0000  5229.23  349.821  ?   ?   673.893   22.676 0.000000 22.67644 
1 1 1   -6    3   14 o  530.222   18.401  3234.37  223.332   0.0000   0.0000  3234.37  223.332  ?   ?   530.222   18.401 0.000000 18.40148 
1 1 1   -6    3   15 o  516.745   12.955  3066.92  153.344   0.0000   0.0000  3066.92  153.344  ?   ?   516.745   12.955 0.000000 12.95491 
1 1 1   -6    3   16 o  211.895   7.3256  515.537   35.531   0.0000   0.0000  515.537   35.531  ?   ?   211.895   7.3256 0.000000 7.325594 
1 1 1   -6    3   17 o  331.951   9.3545  1265.37   71.115   0.0000   0.0000  1265.37   71.115  ?   ?   331.951   9.3545 0.000000 9.354487 
1 1 1   -6    3   18 o  281.927   8.5376  912.908   55.115   0.0000   0.0000  912.908   55.115  ?   ?   281.927   8.5376 0.000000 8.537563 
1 1 1   -6    3   19 o  484.946   12.459  2705.69  138.392   0.0000   0.0000  2705.69  138.392  ?   ?   484.946   12.459 0.000000 12.45888 
1 1 1   -6    3   20 o  843.292   20.043  8232.64  387.463   0.0000   0.0000  8232.64  387.463  ?   ?   843.292   20.043 0.000000 20.04256 
1 1 1   -6    3   21 o   40.768   7.6714   19.709   6.9066   0.0000   0.0000   19.709   6.9066  ?   ?    40.768   7.6714 0.000000 7.671374 
1 1 1   -6    3   22 o  236.895   7.9854  645.451   43.304   0.0000   0.0000  645.451   43.304  ?   ?   236.895   7.9854 0.000000 7.985400 
1 1 1   -6    3   23 o  443.810   16.911  2287.84  171.742   0.0000   0.0000  2287.84  171.742  ?   ?   443.810   16.911 0.000000 16.91120 
1 1 1   -6    3   24 o  431.997   16.658  2170.44  164.659   0.0000   0.0000  2170.44  164.659  ?   ?   431.997   16.658 0.000000 16.65789 
1 1 1   -6    3   25 o  227.231   7.7872  594.542   40.505   0.0000   0.0000  594.542   40.505  ?   ?   227.231   7.7872 0.000000 7.787239 
1 1 1   -6    3   26 o  176.880   11.264  362.973   45.436   0.0000   0.0000  362.973   45.436  ?   ?   176.880   11.264 0.000000 11.26376 
1 1 1   -6    3   27 o  233.541   7.9440  628.751   42.468   0.0000   0.0000  628.751   42.468  ?   ?   233.541   7.9440 0.000000 7.943952 
1 1 1   -6    3   29 o  243.240   10.759  686.431   59.845   0.0000   0.0000  686.431   59.845  ?   ?   243.240   10.759 0.000000 10.75897 
1 1 1   -6    3   30 o   89.140   7.0257   92.090   14.241   0.0000   0.0000   92.090   14.241  ?   ?    89.140   7.0257 0.000000 7.025700 
1 1 1   -6    3   31 o  253.784   8.3232  744.859   48.358   0.0000   0.0000  744.859   48.358  ?   ?   253.784   8.3232 0.000000 8.323219 
1 1 1   -6    3   32 o  396.561   16.579  1873.55  150.384   0.0000   0.0000  1873.55  150.384  ?   ?   396.561   16.579 0.000000 16.57878 
1 1 1   -6    3   33 f   61.665   8.0014   44.769   11.045   0.0000   0.0000   44.769   11.045  ?   ?    61.665   8.0014 0.000000 8.001441 
1 1 1   -6    3   34 o  236.174   8.1482  649.189   44.049   0.0000   0.0000  649.189   44.049  ?   ?   236.174   8.1482 0.000000 8.148158 
1 1 1   -6    3   35 o   46.575   15.747   25.387   19.975   0.0000   0.0000   25.387   19.975  ?   ?    46.575   15.747 0.000000 15.74665 
1 1 1   -6    3   36 o   70.909   7.7620   59.441   12.412   0.0000   0.0000   59.441   12.412  ?   ?    70.909   7.7620 0.000000 7.762041 
1 1 1   -6    3   37 o  103.420   13.730  133.571   31.748   0.0000   0.0000  133.571   31.748  ?   ?   103.420   13.730 0.000000 13.72993 
1 1 1   -6    3   38 o   35.062   14.573   6.8283   19.308   0.0000   0.0000   6.8283   19.308  ?   ?    35.062   14.573 0.000000 14.57274 
1 1 1   -6    3   39 o   89.126   7.4570   94.513   15.096   0.0000   0.0000   94.513   15.096  ?   ?    89.126   7.4570 0.000000 7.456971 
1 1 1   -6    3   40 f   23.348   9.2658   4.0012   7.3936   0.0000   0.0000   4.0012   7.3936  ?   ?    23.348   9.2658 0.000000 9.265840 
1 1 1   -6    3   41 o   64.455   9.9209   51.902   14.190   0.0000   0.0000   51.902   14.190  ?   ?    64.455   9.9209 0.000000 9.920930 
1 1 1   -6    3   42 o   53.117   10.575   36.365   12.425   0.0000   0.0000   36.365   12.425  ?   ?    53.117   10.575 0.000000 10.57532 
1 1 1   -6    3   43 o   34.235   10.408   15.142   8.8912   0.0000   0.0000   15.142   8.8912  ?   ?    34.235   10.408 0.000000 10.40756 
1 1 1   -6    3   44 o   29.394   11.103   9.3503   10.228   0.0000   0.0000   9.3503   10.228  ?   ?    29.394   11.103 0.000000 11.10270 
1 1 1   -6    4    1 o  614.185   21.158  4347.60  297.454   0.0000   0.0000  4347.60  297.454  ?   ?   614.185   21.158 0.000000 21.15776 
1 1 1   -6    4    2 o   59.183   9.2672   41.151   12.161   0.0000   0.0000   41.151   12.161  ?   ?    59.183   9.2672 0.000000 9.267214 
1 1 1   -6    4    3 o  594.575   20.655  4078.03  281.108   0.0000   0.0000  4078.03  281.108  ?   ?   594.575   20.655 0.000000 20.65513 
1 1 1   -6    4    5 o  615.545   21.282  4376.16  299.866   0.0000   0.0000  4376.16  299.866  ?   ?   615.545   21.282 0.000000 21.28244 
1 1 1   -6    4    6 o  738.320   24.983  6308.17  422.237   0.0000   0.0000  6308.17  422.237  ?   ?   738.320   24.983 0.000000 24.98267 
1 1 1   -6    4    7 o  609.132   21.099  4280.54  294.185   0.0000   0.0000  4280.54  294.185  ?   ?   609.132   21.099 0.000000 21.09920 
1 1 1   -6    4    8 o  627.657   15.197  4525.79  218.667  4664.50  308.815  4386.31  309.669  636.176   21.205  616.773   21.936 19.40350 30.50970 
1 1 1   -6    4    9 o  793.817   18.672  7242.93  339.799  7297.84  479.895  7187.72  481.204  795.300   26.358  789.216   26.635 6.084656 37.47256 
1 1 1   -6    4   10 f  482.867   12.263  2676.97  135.634  2610.14  191.090  2744.82  192.550  476.383   17.528  488.563   17.219 -12.18036 24.57046 
1 1 1   -6    4   11 o  544.998   13.477  3408.43  168.378  3328.87  237.282  3489.12  238.973  537.938   19.272  550.782   18.955 -12.84406 27.03162 
1 1 1   -6    4   12 o  953.290   22.126 10449.17  483.539 10790.32  682.627 10105.61  685.034  966.818   30.839  935.354   31.995 31.46356 44.43731 
1 1 1   -6    4   13 o  1193.22   22.362 16375.92  611.680 16340.09  1059.07 16393.86  749.291  1187.15   38.968  1192.84   27.401 -5.699463 47.63760 
1 1 1   -6    4   14 o   69.416   8.5254   56.093   13.282   0.0000   0.0000   56.093   13.282  ?   ?    69.416   8.5254 0.000000 8.525389 
1 1 1   -6    4   15 f  422.239   15.331  2050.44  148.154   0.0000   0.0000  2050.44  148.154  ?   ?   422.239   15.331 0.000000 15.33128 
1 1 1   -6    4   16 o  627.561   15.185  4525.04  218.454   0.0000   0.0000  4525.04  218.454  ?   ?   627.561   15.185 0.000000 15.18463 
1 1 1   -6    4   17 o  514.078   12.808  3035.59  150.946   0.0000   0.0000  3035.59  150.946  ?   ?   514.078   12.808 0.000000 12.80838 
1 1 1   -6    4   18 o  363.162   10.059  1515.41   83.660   0.0000   0.0000  1515.41   83.660  ?   ?   363.162   10.059 0.000000 10.05861 
1 1 1   -6    4   19 f  611.332   15.158  4304.58  212.434   0.0000   0.0000  4304.58  212.434  ?   ?   611.332   15.158 0.000000 15.15818 
1 1 1   -6    4   20 o  630.104   15.572  4579.73  224.928   0.0000   0.0000  4579.73  224.928  ?   ?   630.104   15.572 0.000000 15.57155 
1 1 1   -6    4   21 o  404.320   10.727  1881.88   99.342   0.0000   0.0000  1881.88   99.342  ?   ?   404.320   10.727 0.000000 10.72733 
1 1 1   -6    4   22 o  244.294   7.9148  686.369   44.267   0.0000   0.0000  686.369   44.267  ?   ?   244.294   7.9148 0.000000 7.914817 
1 1 1   -6    4   23 o  368.647   10.311  1566.00   87.056   0.0000   0.0000  1566.00   87.056  ?   ?   368.647   10.311 0.000000 10.31141 
1 1 1   -6    4   24 o  111.566   10.573  144.712   26.719   0.0000   0.0000  144.712   26.719  ?   ?   111.566   10.573 0.000000 10.57313 
1 1 1   -6    4   25 o  610.915   21.958  4401.53  307.024   0.0000   0.0000  4401.53  307.024  ?   ?   610.915   21.958 0.000000 21.95831 
1 1 1   -6    4   26 o  485.004   12.723  2726.81  141.333   0.0000   0.0000  2726.81  141.333  ?   ?   485.004   12.723 0.000000 12.72256 
1 1 1   -6    4   28 o  290.436   8.9148  973.979   59.285   0.0000   0.0000  973.979   59.285  ?   ?   290.436   8.9148 0.000000 8.914818 
1 1 1   -6    4   29 o  190.806   7.5657  420.098   33.028   0.0000   0.0000  420.098   33.028  ?   ?   190.806   7.5657 0.000000 7.565724 
1 1 1   -6    4   30 o  307.362   12.368  1101.55   86.968   0.0000   0.0000  1101.55   86.968  ?   ?   307.362   12.368 0.000000 12.36800 
1 1 1   -6    4   31 o  198.111   9.8494  456.006   44.592   0.0000   0.0000  456.006   44.592  ?   ?   198.111   9.8494 0.000000 9.849358 
1 1 1   -6    4   32 o  100.384   6.9892  116.851   15.984   0.0000   0.0000  116.851   15.984  ?   ?   100.384   6.9892 0.000000 6.989249 
1 1 1   -6    4   33 o  119.345   13.705  170.598   36.816   0.0000   0.0000  170.598   36.816  ?   ?   119.345   13.705 0.000000 13.70485 
1 1 1   -6    4   34 o  204.755   7.7387  487.654   36.259   0.0000   0.0000  487.654   36.259  ?   ?   204.755   7.7387 0.000000 7.738684 
1 1 1   -6    4   35 o   62.734   8.4895   46.794   11.896   0.0000   0.0000   46.794   11.896  ?   ?    62.734   8.4895 0.000000 8.489462 
1 1 1   -6    4   36 o  163.227   7.5403  311.936   28.139   0.0000   0.0000  311.936   28.139  ?   ?   163.227   7.5403 0.000000 7.540269 
1 1 1   -6    4   37 o   58.866   17.930   45.989   26.372   0.0000   0.0000   45.989   26.372  ?   ?    58.866   17.930 0.000000 17.92993 
1 1 1   -6    4   38 o  152.410   14.093  293.781   48.681   0.0000   0.0000  293.781   48.681  ?   ?   152.410   14.093 0.000000 14.09274 
1 1 1   -6    4   39 o  106.276   15.847  149.968   37.429   0.0000   0.0000  149.968   37.429  ?   ?   106.276   15.847 0.000000 15.84669 
1 1 1   -6    4   40 o   96.118   7.6459  110.566   16.709   0.0000   0.0000  110.566   16.709  ?   ?    96.118   7.6459 0.000000 7.645942 
1 1 1   -6    4   41 o   30.305   10.148   10.948   8.2974   0.0000   0.0000   10.948   8.2974  ?   ?    30.305   10.148 0.000000 10.14828 
1 1 1   -6    4   42 o   48.153   9.8784   29.643   10.539   0.0000   0.0000   29.643   10.539  ?   ?    48.153   9.8784 0.000000 9.878434 
1 1 1   -6    4   43 o   23.203   10.073   0.3321   9.9429   0.0000   0.0000   0.3321   9.9429  ?   ?    23.203   10.073 0.000000 10.07290 
1 1 1   -6    5    1 o  344.844   13.620  1367.96  107.459   0.0000   0.0000  1367.96  107.459  ?   ?   344.844   13.620 0.000000 13.62001 
1 1 1   -6    5    2 o  704.658   23.865  5737.86  384.956   0.0000   0.0000  5737.86  384.956  ?   ?   704.658   23.865 0.000000 23.86497 
1 1 1   -6    5    4 o  365.078   14.325  1534.50  119.658   0.0000   0.0000  1534.50  119.658  ?   ?   365.078   14.325 0.000000 14.32522 
1 1 1   -6    5    5 o  526.236   18.691  3193.25  225.126   0.0000   0.0000  3193.25  225.126  ?   ?   526.236   18.691 0.000000 18.69119 
1 1 1   -6    5    6 o  429.934   16.002  2128.31  157.436   0.0000   0.0000  2128.31  157.436  ?   ?   429.934   16.002 0.000000 16.00156 
1 1 1   -6    5    7 o  261.815   11.857  788.463   70.982   0.0000   0.0000  788.463   70.982  ?   ?   261.815   11.857 0.000000 11.85723 
1 1 1   -6    5    8 o  169.511   7.0673  330.069   27.403  318.647   38.398  341.926   39.119  166.353   10.117  172.357   9.9429 -6.003616 14.18469 
1 1 1   -6    5    9 o  806.481   18.945  7474.29  350.260  7416.43  494.739  7532.43  495.948  801.859   26.952  808.140   26.807 -6.280334 38.01389 
1 1 1   -6    5   10 o  809.867   19.001  7535.22  352.774  7439.47  498.244  7631.47  499.553  803.302   27.095  813.661   26.818 -10.35858 38.12290 
1 1 1   -6    5   11 o  450.568   11.684  2330.51  120.584  2434.18  169.853  2225.17  171.218  460.177   16.126  439.879   17.011 20.29800 23.43981 
1 1 1   -6    5   12 o  1165.23   26.754 15635.95  714.649 15881.75  1009.55 15389.06  1011.79  1171.09   37.653  1152.55   38.348 18.54541 53.74295 
1 1 1   -6    5   13 o  609.991   14.901  4271.73  208.373  4587.61  293.371  3950.14  296.014  631.392   20.295  585.614   22.089 45.77808 29.99683 
1 1 1   -6    5   14 o  468.818   11.800  2523.67  126.715   0.0000   0.0000  2523.67  126.715  ?   ?   468.818   11.800 0.000000 11.79969 
1 1 1   -6    5   15 o  144.571   8.9879  240.674   29.640   0.0000   0.0000  240.674   29.640  ?   ?   144.571   8.9879 0.000000 8.987861 
1 1 1   -6    5   16 o  400.211   14.700  1842.79  134.637   0.0000   0.0000  1842.79  134.637  ?   ?   400.211   14.700 0.000000 14.69995 
1 1 1   -6    5   17 o  201.859   9.8184  468.785   45.298   0.0000   0.0000  468.785   45.298  ?   ?   201.859   9.8184 0.000000 9.818367 
1 1 1   -6    5   18 o  266.982   8.0959  818.740   49.493   0.0000   0.0000  818.740   49.493  ?   ?   266.982   8.0959 0.000000 8.095940 
1 1 1   -6    5   19 o  437.795   11.522  2205.03  115.538   0.0000   0.0000  2205.03  115.538  ?   ?   437.795   11.522 0.000000 11.52217 
1 1 1   -6    5   20 o  232.768   7.7824  622.769   41.469   0.0000   0.0000  622.769   41.469  ?   ?   232.768   7.7824 0.000000 7.782393 
1 1 1   -6    5   21 o  172.289   7.0365  341.360   27.733   0.0000   0.0000  341.360   27.733  ?   ?   172.289   7.0365 0.000000 7.036530 
1 1 1   -6    5   22 o  307.315   9.0600  1086.88   63.758   0.0000   0.0000  1086.88   63.758  ?   ?   307.315   9.0600 0.000000 9.060023 
1 1 1   -6    5   23 o  263.968   8.3948  801.957   50.735   0.0000   0.0000  801.957   50.735  ?   ?   263.968   8.3948 0.000000 8.394827 
1 1 1   -6    5   24 o  233.870   7.9412  629.656   42.514   0.0000   0.0000  629.656   42.514  ?   ?   233.870   7.9412 0.000000 7.941227 
1 1 1   -6    5   25 o  400.649   15.961  1870.35  146.302   0.0000   0.0000  1870.35  146.302  ?   ?   400.649   15.961 0.000000 15.96095 
1 1 1   -6    5   26 o  136.199   10.896  215.653   33.736   0.0000   0.0000  215.653   33.736  ?   ?   136.199   10.896 0.000000 10.89581 
1 1 1   -6    5   27 o   70.159   11.815   58.518   18.328   0.0000   0.0000   58.518   18.328  ?   ?    70.159   11.815 0.000000 11.81502 
1 1 1   -6    5   28 o   46.327   7.8685   25.402   8.0579   0.0000   0.0000   25.402   8.0579  ?   ?    46.327   7.8685 0.000000 7.868494 
1 1 1   -6    5   29 o   49.572   7.6807   28.976   8.4464   0.0000   0.0000   28.976   8.4464  ?   ?    49.572   7.6807 0.000000 7.680710 
1 1 1   -6    5   30 o   43.595   8.8227   22.741   8.5143   0.0000   0.0000   22.741   8.5143  ?   ?    43.595   8.8227 0.000000 8.822681 
1 1 1   -6    5   31 o  195.824   9.7962  445.649   43.837   0.0000   0.0000  445.649   43.837  ?   ?   195.824   9.7962 0.000000 9.796188 
1 1 1   -6    5   32 o  148.076   9.0288  255.222   30.503   0.0000   0.0000  255.222   30.503  ?   ?   148.076   9.0288 0.000000 9.028822 
1 1 1   -6    5   33 o   96.304   8.7587  108.649   19.125   0.0000   0.0000  108.649   19.125  ?   ?    96.304   8.7587 0.000000 8.758685 
1 1 1   -6    5   34 o  166.573   7.5775  322.952   28.860   0.0000   0.0000  322.952   28.860  ?   ?   166.573   7.5775 0.000000 7.577484 
1 1 1   -6    5   35 o   81.586   7.5195   78.151   13.906   0.0000   0.0000   78.151   13.906  ?   ?    81.586   7.5195 0.000000 7.519511 
1 1 1   -6    5   36 o  118.666   7.2439  164.944   19.612   0.0000   0.0000  164.944   19.612  ?   ?   118.666   7.2439 0.000000 7.243872 
1 1 1   -6    5   37 o  103.180   7.4244  125.424   17.444   0.0000   0.0000  125.424   17.444  ?   ?   103.180   7.4244 0.000000 7.424411 
1 1 1   -6    5   38 o   52.207   9.1603   33.379   10.564   0.0000   0.0000   33.379   10.564  ?   ?    52.207   9.1603 0.000000 9.160346 
1 1 1   -6    5   39 o   30.749   10.227   11.130   8.4283   0.0000   0.0000   11.130   8.4283  ?   ?    30.749   10.227 0.000000 10.22653 
1 1 1   -6    5   40 o   73.851   18.276   78.539   30.771   0.0000   0.0000   78.539   30.771  ?   ?    73.851   18.276 0.000000 18.27563 
1 1 1   -6    5   41 o  105.939   16.795  156.843   39.429   0.0000   0.0000  156.843   39.429  ?   ?   105.939   16.795 0.000000 16.79493 
1 1 1   -6    5   42 o   63.093   9.0372   49.614   12.698   0.0000   0.0000   49.614   12.698  ?   ?    63.093   9.0372 0.000000 9.037157 
1 1 1   -6    5   43 o   43.305   17.589   23.545   27.305   0.0000   0.0000   23.545   27.305  ?   ?    43.305   17.589 0.000000 17.58946 
1 1 1   -6    6    1 o  640.776   21.901  4741.19  321.240   0.0000   0.0000  4741.19  321.240  ?   ?   640.776   21.901 0.000000 21.90091 
1 1 1   -6    6    3 o  402.234   15.159  1863.15  139.533   0.0000   0.0000  1863.15  139.533  ?   ?   402.234   15.159 0.000000 15.15919 
1 1 1   -6    6    4 o  688.819   23.450  5485.34  369.755   0.0000   0.0000  5485.34  369.755  ?   ?   688.819   23.450 0.000000 23.45003 
1 1 1   -6    6    5 o  649.701   22.314  4873.98  331.852   0.0000   0.0000  4873.98  331.852  ?   ?   649.701   22.314 0.000000 22.31394 
1 1 1   -6    6    6 o  694.007   23.615  5560.28  375.164   0.0000   0.0000  5560.28  375.164  ?   ?   694.007   23.615 0.000000 23.61515 
1 1 1   -6    6    7 o  273.983   12.105  863.231   75.840   0.0000   0.0000  863.231   75.840  ?   ?   273.983   12.105 0.000000 12.10459 
1 1 1   -6    6    8 o  608.151   21.037  4258.27  292.851   0.0000   0.0000  4258.27  292.851  ?   ?   608.151   21.037 0.000000 21.03730 
1 1 1   -6    6    9 f  647.852   15.623  4818.48  232.030  4800.62  327.638  4836.44  328.645  645.756   22.165  648.165   22.150 -2.408813 31.33581 
1 1 1   -6    6   10 o  1149.54   26.401 15211.89  695.740 15380.92  983.186 15042.35  984.665  1152.88   37.250  1139.96   37.731 12.91321 53.02043 
1 1 1   -6    6   11 o  825.988   19.361  7838.74  366.610  7744.71  517.693  7933.33  519.241  819.562   27.594  829.537   27.342 -9.975342 38.84575 
1 1 1   -6    6   12 o  500.966   12.697  2881.63  145.703  3066.95  205.405  2693.94  206.711  516.452   17.374  483.867   18.670 32.58505 25.50373 
1 1 1   -6    6   13 o  648.697   15.665  4832.23  232.952  4967.75  328.354  4694.90  330.544  656.805   21.838  638.384   22.622 18.42163 31.44294 
1 1 1   -6    6   14 o  402.091   10.773  1856.34   99.214  1875.58  139.031  1836.37  141.625  403.847   15.044  399.558   15.491 4.289490 21.59371 
1 1 1   -6    6   15 o  305.252   9.0782  1069.86   63.456   0.0000   0.0000  1069.86   63.456  ?   ?   305.252   9.0782 0.000000 9.078184 
1 1 1   -6    6   16 o  280.631   11.664  905.744   74.872   0.0000   0.0000  905.744   74.872  ?   ?   280.631   11.664 0.000000 11.66364 
1 1 1   -6    6   17 o  320.015   12.568  1178.53   92.022   0.0000   0.0000  1178.53   92.022  ?   ?   320.015   12.568 0.000000 12.56798 
1 1 1   -6    6   18 o  433.513   15.610  2167.26  154.875   0.0000   0.0000  2167.26  154.875  ?   ?   433.513   15.610 0.000000 15.60953 
1 1 1   -6    6   19 o   84.597   6.2854   82.561   12.102   0.0000   0.0000   82.561   12.102  ?   ?    84.597   6.2854 0.000000 6.285381 
1 1 1   -6    6   20 o  345.204   14.210  1376.31  112.212   0.0000   0.0000  1376.31  112.212  ?   ?   345.204   14.210 0.000000 14.20994 
1 1 1   -6    6   21 o  554.498   14.251  3551.41  181.000   0.0000   0.0000  3551.41  181.000  ?   ?   554.498   14.251 0.000000 14.25083 
1 1 1   -6    6   22 o  128.883   6.6652  191.243   19.626   0.0000   0.0000  191.243   19.626  ?   ?   128.883   6.6652 0.000000 6.665233 
1 1 1   -6    6   23 o  390.315   10.424  1756.08   93.189   0.0000   0.0000  1756.08   93.189  ?   ?   390.315   10.424 0.000000 10.42416 
1 1 1   -6    6   24 o  130.456   8.5218  196.650   25.346   0.0000   0.0000  196.650   25.346  ?   ?   130.456   8.5218 0.000000 8.521807 
1 1 1   -6    6   25 o  393.858   11.006  1792.56   99.280   0.0000   0.0000  1792.56   99.280  ?   ?   393.858   11.006 0.000000 11.00644 
1 1 1   -6    6   27 o  117.488   10.948  161.000   29.148   0.0000   0.0000  161.000   29.148  ?   ?   117.488   10.948 0.000000 10.94832 
1 1 1   -6    6   28 o  156.163   11.299  283.909   40.175   0.0000   0.0000  283.909   40.175  ?   ?   156.163   11.299 0.000000 11.29856 
1 1 1   -6    6   29 o  286.387   8.7311  947.691   57.255   0.0000   0.0000  947.691   57.255  ?   ?   286.387   8.7311 0.000000 8.731136 
1 1 1   -6    6   30 o  145.751   8.9455  246.470   29.745   0.0000   0.0000  246.470   29.745  ?   ?   145.751   8.9455 0.000000 8.945514 
1 1 1   -6    6   31 o  102.922   7.1534  122.777   16.773   0.0000   0.0000  122.777   16.773  ?   ?   102.922   7.1534 0.000000 7.153446 
1 1 1   -6    6   32 o   68.735   9.1166   55.758   14.011   0.0000   0.0000   55.758   14.011  ?   ?    68.735   9.1166 0.000000 9.116577 
1 1 1   -6    6   34 o   97.769   13.903  116.683   30.285   0.0000   0.0000  116.683   30.285  ?   ?    97.769   13.903 0.000000 13.90348 
1 1 1   -6    6   35 o   90.561   7.2498   96.060   14.925   0.0000   0.0000   96.060   14.925  ?   ?    90.561   7.2498 0.000000 7.249768 
1 1 1   -6    6   36 o  130.334   7.2353  198.958   21.533   0.0000   0.0000  198.958   21.533  ?   ?   130.334   7.2353 0.000000 7.235345 
1 1 1   -6    6   37 o  118.700   7.1964  165.639   19.490   0.0000   0.0000  165.639   19.490  ?   ?   118.700   7.1964 0.000000 7.196372 
1 1 1   -6    6   38 o   41.213   9.4837   21.112   8.7738   0.0000   0.0000   21.112   8.7738  ?   ?    41.213   9.4837 0.000000 9.483697 
1 1 1   -6    6   39 o  109.825   7.3863  143.315   18.488   0.0000   0.0000  143.315   18.488  ?   ?   109.825   7.3863 0.000000 7.386335 
1 1 1   -6    6   40 o   99.628   7.4537  118.489   16.900   0.0000   0.0000  118.489   16.900  ?   ?    99.628   7.4537 0.000000 7.453659 
1 1 1   -6    6   41 o   47.885   15.918   31.650   20.420   0.0000   0.0000   31.650   20.420  ?   ?    47.885   15.918 0.000000 15.91771 
1 1 1   -6    6   42 o   44.791   16.162   27.621   21.247   0.0000   0.0000   27.621   21.247  ?   ?    44.791   16.162 0.000000 16.16151 
1 1 1   -6    7    1 o  125.638   9.1670  182.102   26.221  182.102   26.221   0.0000   0.0000  125.638   9.1670  ?   ?  0.000000 9.167025 
1 1 1   -6    7    2 o  683.563   16.320  5375.73  255.736  5454.10  362.271  5297.88  361.062  686.889   23.039  676.904   23.303 9.985229 32.76894 
1 1 1   -6    7    3 o  413.171   15.421  1965.68  145.809   0.0000   0.0000  1965.68  145.809  ?   ?   413.171   15.421 0.000000 15.42115 
1 1 1   -6    7    4 o  399.126   15.070  1833.64  137.635   0.0000   0.0000  1833.64  137.635  ?   ?   399.126   15.070 0.000000 15.06956 
1 1 1   -6    7    5 o  649.567   22.221  4867.73  330.400   0.0000   0.0000  4867.73  330.400  ?   ?   649.567   22.221 0.000000 22.22064 
1 1 1   -6    7    6 o  449.172   16.541  2321.43  170.037   0.0000   0.0000  2321.43  170.037  ?   ?   449.172   16.541 0.000000 16.54147 
1 1 1   -6    7    7 o  169.355   10.135  330.181   39.166   0.0000   0.0000  330.181   39.166  ?   ?   169.355   10.135 0.000000 10.13459 
1 1 1   -6    7    8 o  621.190   21.430  4441.68  304.715   0.0000   0.0000  4441.68  304.715  ?   ?   621.190   21.430 0.000000 21.42992 
1 1 1   -6    7    9 o  1458.40   33.232 24544.52  1111.04 24524.20  1571.02 24564.85  1571.47  1452.07   47.258  1453.28   47.232 -1.215576 66.81423 
1 1 1   -6    7   10 o  250.082   8.1881  717.924   46.879  691.364   66.043  744.897   66.554  245.207   11.783  254.567   11.434 -9.359680 16.41864 
1 1 1   -6    7   11 o  581.715   14.281  3883.91  190.443  3846.57  268.690  3921.60  269.969  578.165   20.304  583.794   20.203 -5.629211 28.64244 
1 1 1   -6    7   12 o  263.018   8.4308  794.155   50.768  831.492   71.235  755.614   72.374  268.959   11.580  256.317   12.353 12.64200 16.93253 
1 1 1   -6    7   13 o  969.656   22.525 10820.51  500.709 11112.72  707.209 10526.81  709.015  980.291   31.511  953.810   32.473 26.48102 45.24872 
1 1 1   -6    7   14 o  1052.29   24.388 12761.88  588.324 13390.47  830.781 12129.54  833.255  1074.71   33.763  1022.15   35.615 52.55878 49.07461 
1 1 1   -6    7   15 o  462.100   9.6368  2450.09  102.086  2679.88  176.863  2335.28  125.013  482.590   16.009  450.849   12.106 31.74033 20.07120 
1 1 1   -6    7   16 o  257.400   11.164  762.140   65.719   0.0000   0.0000  762.140   65.719  ?   ?   257.400   11.164 0.000000 11.16385 
1 1 1   -6    7   17 o  350.560   13.383  1415.05  107.356   0.0000   0.0000  1415.05  107.356  ?   ?   350.560   13.383 0.000000 13.38329 
1 1 1   -6    7   18 o  402.068   14.747  1864.16  135.695   0.0000   0.0000  1864.16  135.695  ?   ?   402.068   14.747 0.000000 14.74690 
1 1 1   -6    7   19 o  394.586   14.524  1796.95  131.153   0.0000   0.0000  1796.95  131.153  ?   ?   394.586   14.524 0.000000 14.52372 
1 1 1   -6    7   20 o  574.022   14.429  3803.77  189.724   0.0000   0.0000  3803.77  189.724  ?   ?   574.022   14.429 0.000000 14.42911 
1 1 1   -6    7   21 o  649.053   16.012  4874.02  238.253   0.0000   0.0000  4874.02  238.253  ?   ?   649.053   16.012 0.000000 16.01249 
1 1 1   -6    7   22 o  369.242   10.343  1570.93   87.462   0.0000   0.0000  1570.93   87.462  ?   ?   369.242   10.343 0.000000 10.34281 
1 1 1   -6    7   23 o  202.700   7.4555  472.831   34.585   0.0000   0.0000  472.831   34.585  ?   ?   202.700   7.4555 0.000000 7.455512 
1 1 1   -6    7   24 o  277.061   8.5188  884.237   54.043   0.0000   0.0000  884.237   54.043  ?   ?   277.061   8.5188 0.000000 8.518806 
1 1 1   -6    7   26 o  117.983   6.4761  160.500   17.449   0.0000   0.0000  160.500   17.449  ?   ?   117.983   6.4761 0.000000 6.476087 
1 1 1   -6    7   27 o  445.957   17.398  2335.98  177.520   0.0000   0.0000  2335.98  177.520  ?   ?   445.957   17.398 0.000000 17.39754 
1 1 1   -6    7   28 o  234.766   12.456  641.818   66.795   0.0000   0.0000  641.818   66.795  ?   ?   234.766   12.456 0.000000 12.45574 
1 1 1   -6    7   29 o  243.029   12.724  689.400   70.643   0.0000   0.0000  689.400   70.643  ?   ?   243.029   12.724 0.000000 12.72414 
1 1 1   -6    7   30 o   93.047   7.0867  100.348   15.003   0.0000   0.0000  100.348   15.003  ?   ?    93.047   7.0867 0.000000 7.086742 
1 1 1   -6    7   31 o  116.482   6.9486  157.056   18.471   0.0000   0.0000  157.056   18.471  ?   ?   116.482   6.9486 0.000000 6.948616 
1 1 1   -6    7   32 o   51.422   8.3117   31.400   9.4639   0.0000   0.0000   31.400   9.4639  ?   ?    51.422   8.3117 0.000000 8.311666 
1 1 1   -6    7   33 o  112.053   7.0731  145.957   18.077   0.0000   0.0000  145.957   18.077  ?   ?   112.053   7.0731 0.000000 7.073148 
1 1 1   -6    7   35 o  128.243   8.8038  193.915   25.725   0.0000   0.0000  193.915   25.725  ?   ?   128.243   8.8038 0.000000 8.803752 
1 1 1   -6    7   36 o  126.844   7.1745  188.537   20.777   0.0000   0.0000  188.537   20.777  ?   ?   126.844   7.1745 0.000000 7.174471 
1 1 1   -6    7   37 f   72.802   7.5825   62.918   12.470   0.0000   0.0000   62.918   12.470  ?   ?    72.802   7.5825 0.000000 7.582484 
1 1 1   -6    7   38 o   41.323   9.0017   21.126   8.2856   0.0000   0.0000   21.126   8.2856  ?   ?    41.323   9.0017 0.000000 9.001711 
1 1 1   -6    7   39 o   45.096   8.7304   25.107   8.6992   0.0000   0.0000   25.107   8.6992  ?   ?    45.096   8.7304 0.000000 8.730418 
1 1 1   -6    7   40 o   43.949   9.2637   24.161   9.0386   0.0000   0.0000   24.161   9.0386  ?   ?    43.949   9.2637 0.000000 9.263704 
1 1 1   -6    7   41 o   82.006   8.0048   81.576   14.857   0.0000   0.0000   81.576   14.857  ?   ?    82.006   8.0048 0.000000 8.004806 
1 1 1   -6    8    1 o  585.061   20.254  3950.04  271.238  3950.04  271.238   0.0000   0.0000  585.061   20.254  ?   ?  0.000000 20.25380 
1 1 1   -6    8    2 o  769.981   18.122  6824.77  319.883  6922.09  452.910  6727.90  451.858  773.404   25.580  762.377   25.892 11.02637 36.39696 
1 1 1   -6    8    3 o  447.165   16.294  2302.19  166.752   0.0000   0.0000  2302.19  166.752  ?   ?   447.165   16.294 0.000000 16.29414 
1 1 1   -6    8    4 o  458.577   11.773  2415.50  123.661  2500.16  175.607  2332.23  174.169  466.087   16.461  450.090   16.910 15.99722 23.59911 
1 1 1   -6    8    5 o  924.137   30.538  9881.27  646.076   0.0000   0.0000  9881.27  646.076  ?   ?   924.137   30.538 0.000000 30.53830 
1 1 1   -6    8    6 o  295.381   12.480  1003.04   84.320   0.0000   0.0000  1003.04   84.320  ?   ?   295.381   12.480 0.000000 12.48037 
1 1 1   -6    8    7 o  165.343   9.9614  314.702   37.582   0.0000   0.0000  314.702   37.582  ?   ?   165.343   9.9614 0.000000 9.961354 
1 1 1   -6    8    8 o  684.821   23.315  5399.79  365.488   0.0000   0.0000  5399.79  365.488  ?   ?   684.821   23.315 0.000000 23.31471 
1 1 1   -6    8    9 o  267.487   12.071  822.513   73.829   0.0000   0.0000  822.513   73.829  ?   ?   267.487   12.071 0.000000 12.07102 
1 1 1   -6    8   10 o  1243.08   28.449 17803.46  810.714 17339.16  1146.21 18268.28  1146.83  1222.73   40.949  1255.47   39.898 -32.73621 57.17243 
1 1 1   -6    8   11 o  569.792   14.051  3726.41  183.539  3765.63  259.295  3687.03  259.832  572.060   19.802  566.023   20.056 6.036804 28.18447 
1 1 1   -6    8   12 o  398.803   10.745  1825.91   98.142  1828.70  138.330  1823.08  139.261  398.794   15.159  398.169   15.285 0.6254272 21.52720 
1 1 1   -6    8   13 o  171.923   7.2439  339.547   28.486  371.583   39.958  306.440   40.620  179.714   9.7352  163.059   10.930 16.65480 14.63684 
1 1 1   -6    8   14 o  436.124   11.524  2184.60  115.120  2381.38  161.951  1983.62  163.670  454.988   15.550  415.026   17.240 39.96240 23.21673 
1 1 1   -6    8   15 o  553.455   13.814  3519.22  175.264  3773.08  246.529  3259.79  249.214  572.194   18.820  531.534   20.491 40.65967 27.82178 
1 1 1   -6    8   16 f  658.753   16.297  4994.53  246.104   0.0000   0.0000  4994.53  246.104  ?   ?   658.753   16.297 0.000000 16.29660 
1 1 1   -6    8   17 o  158.487   6.7421  288.685   24.440   0.0000   0.0000  288.685   24.440  ?   ?   158.487   6.7421 0.000000 6.742113 
1 1 1   -6    8   18 o  286.729   11.741  947.009   77.013   0.0000   0.0000  947.009   77.013  ?   ?   286.729   11.741 0.000000 11.74116 
1 1 1   -6    8   19 o  328.187   12.750  1242.13   95.740   0.0000   0.0000  1242.13   95.740  ?   ?   328.187   12.750 0.000000 12.74966 
1 1 1   -6    8   20 o  501.773   17.608  2919.29  202.231   0.0000   0.0000  2919.29  202.231  ?   ?   501.773   17.608 0.000000 17.60821 
1 1 1   -6    8   21 o  213.455   7.5660  524.061   36.964   0.0000   0.0000  524.061   36.964  ?   ?   213.455   7.5660 0.000000 7.565959 
1 1 1   -6    8   22 o  301.855   9.2165  1049.23   63.702   0.0000   0.0000  1049.23   63.702  ?   ?   301.855   9.2165 0.000000 9.216490 
1 1 1   -6    8   23 o  258.874   8.2702  771.577   49.017   0.0000   0.0000  771.577   49.017  ?   ?   258.874   8.2702 0.000000 8.270172 
1 1 1   -6    8   25 o  144.008   6.8695  238.975   22.613   0.0000   0.0000  238.975   22.613  ?   ?   144.008   6.8695 0.000000 6.869521 
1 1 1   -6    8   26 o  265.564   8.4161  813.311   51.172   0.0000   0.0000  813.311   51.172  ?   ?   265.564   8.4161 0.000000 8.416132 
1 1 1   -6    8   27 o  224.929   7.9461  583.496   40.909   0.0000   0.0000  583.496   40.909  ?   ?   224.929   7.9461 0.000000 7.946075 
1 1 1   -6    8   28 o  228.666   7.9946  603.429   41.844   0.0000   0.0000  603.429   41.844  ?   ?   228.666   7.9946 0.000000 7.994627 
1 1 1   -6    8   29 o   85.289   11.476   85.931   21.869   0.0000   0.0000   85.931   21.869  ?   ?    85.289   11.476 0.000000 11.47590 
1 1 1   -6    8   30 o  188.543   12.064  415.831   51.871   0.0000   0.0000  415.831   51.871  ?   ?   188.543   12.064 0.000000 12.06425 
1 1 1   -6    8   31 o   95.465   12.586  108.457   26.873   0.0000   0.0000  108.457   26.873  ?   ?    95.465   12.586 0.000000 12.58572 
1 1 1   -6    8   32 o   41.089   8.8717   20.352   8.1118   0.0000   0.0000   20.352   8.1118  ?   ?    41.089   8.8717 0.000000 8.871748 
1 1 1   -6    8   33 o   94.938   6.9892  104.967   15.105   0.0000   0.0000  104.967   15.105  ?   ?    94.938   6.9892 0.000000 6.989214 
1 1 1   -6    8   34 o   74.310   7.4211   64.836   12.473   0.0000   0.0000   64.836   12.473  ?   ?    74.310   7.4211 0.000000 7.421132 
1 1 1   -6    8   35 o  157.038   9.2016  291.402   32.981   0.0000   0.0000  291.402   32.981  ?   ?   157.038   9.2016 0.000000 9.201593 
1 1 1   -6    8   36 f   32.932   9.9631   13.055   8.1616   0.0000   0.0000   13.055   8.1616  ?   ?    32.932   9.9631 0.000000 9.963126 
1 1 1   -6    8   37 o   32.895   9.5393   13.229   7.6113   0.0000   0.0000   13.229   7.6113  ?   ?    32.895   9.5393 0.000000 9.539310 
1 1 1   -6    8   38 o   55.751   8.2947   37.662   10.279   0.0000   0.0000   37.662   10.279  ?   ?    55.751   8.2947 0.000000 8.294668 
1 1 1   -6    8   39 o   46.355   8.9634   26.595   9.1804   0.0000   0.0000   26.595   9.1804  ?   ?    46.355   8.9634 0.000000 8.963385 
1 1 1   -6    8   40 o   33.892   10.154   14.354   8.5068   0.0000   0.0000   14.354   8.5068  ?   ?    33.892   10.154 0.000000 10.15351 
1 1 1   -6    9    1 o  670.252   15.986  5165.21  245.622  5083.81  348.152  5245.87  346.579  663.482   22.924  674.087   22.459 -10.60504 32.09256 
1 1 1   -6    9    2 o  344.982   13.455  1368.97  106.205   0.0000   0.0000  1368.97  106.205  ?   ?   344.982   13.455 0.000000 13.45502 
1 1 1   -6    9    3 o  1157.22   26.636 15456.57  706.623 14574.93  1000.05 16335.64  998.583  1118.65   39.057  1185.42   36.791 -66.76721 53.65618 
1 1 1   -6    9    4 o  164.493   6.8902  310.814   25.925  319.235   37.298  302.943   36.059  166.529   9.8136  162.215   9.7417 4.314774 13.82775 
1 1 1   -6    9    5 o  635.286   15.321  4634.09  223.134  4637.19  316.387  4631.03  314.739  634.564   21.782  634.156   21.682 0.4082642 30.73325 
1 1 1   -6    9    6 o  861.315   20.104  8526.13  396.961  8494.99  561.971  8557.14  560.805  858.101   28.608  861.269   28.443 -3.168274 40.34089 
1 1 1   -6    9    7 o  398.908   10.706  1826.55   97.817  1760.11  139.066  1891.61  137.615  391.267   15.535  405.694   14.822 -14.42792 21.47141 
1 1 1   -6    9    8 o  344.836   13.733  1366.72  108.342   0.0000   0.0000  1366.72  108.342  ?   ?   344.836   13.733 0.000000 13.73263 
1 1 1   -6    9    9 o  1460.53   33.318 24621.94  1115.54 23444.54  1577.84 25798.65  1577.39  1418.84   48.582  1489.54   46.250 -70.69812 67.07636 
1 1 1   -6    9   10 o   72.746   6.6344   61.181   10.942   69.668   15.614   52.990   15.339   77.425   8.9625   67.198   10.284 10.22690 13.64136 
1 1 1   -6    9   11 o  615.039   15.002  4343.02  211.514  4484.21  298.753  4201.11  299.500  624.126   20.910  603.984   21.666 20.14240 30.11042 
1 1 1   -6    9   12 o  591.757   14.522  4020.77  197.005  4082.23  278.289  3959.03  278.926  595.413   20.418  586.300   20.785 9.113159 29.13663 
1 1 1   -6    9   13 o  481.933   12.340  2667.81  136.217  2577.51  192.240  2758.85  193.040  473.165   17.754  489.611   17.226 -16.44574 24.73737 
1 1 1   -6    9   14 o  497.585   12.666  2844.92  144.364  2822.12  203.676  2867.94  204.650  494.970   17.980  498.985   17.920 -4.015381 25.38478 
1 1 1   -6    9   15 o  286.341   8.8579  941.730   58.075  1002.28   81.364  878.838   82.921  295.162   12.050  276.255   13.131 18.90659 17.82203 
1 1 1   -6    9   16 o  761.119   14.729  6665.54  256.988  7151.98  445.286  6422.61  314.684  785.290   24.766  746.323   18.393 38.96661 30.84874 
1 1 1   -6    9   17 o  497.031   18.163  2855.64  206.600   0.0000   0.0000  2855.64  206.600  ?   ?   497.031   18.163 0.000000 18.16261 
1 1 1   -6    9   18 o  286.714   8.8303  945.065   57.970   0.0000   0.0000  945.065   57.970  ?   ?   286.714   8.8303 0.000000 8.830300 
1 1 1   -6    9   19 o  273.962   8.5695  863.081   53.754   0.0000   0.0000  863.081   53.754  ?   ?   273.962   8.5695 0.000000 8.569468 
1 1 1   -6    9   20 o  473.142   16.783  2595.00  181.751   0.0000   0.0000  2595.00  181.751  ?   ?   473.142   16.783 0.000000 16.78319 
1 1 1   -6    9   21 o  551.601   19.129  3543.30  241.521   0.0000   0.0000  3543.30  241.521  ?   ?   551.601   19.129 0.000000 19.12889 
1 1 1   -6    9   22 o  242.286   8.0474  675.601   44.635   0.0000   0.0000  675.601   44.635  ?   ?   242.286   8.0474 0.000000 8.047384 
1 1 1   -6    9   24 f   65.408   6.6448   49.672   9.8253   0.0000   0.0000   49.672   9.8253  ?   ?    65.408   6.6448 0.000000 6.644760 
1 1 1   -6    9   25 o  355.251   10.067  1457.62   81.900   0.0000   0.0000  1457.62   81.900  ?   ?   355.251   10.067 0.000000 10.06675 
1 1 1   -6    9   26 o  287.582   8.9072  954.430   58.651   0.0000   0.0000  954.430   58.651  ?   ?   287.582   8.9072 0.000000 8.907207 
1 1 1   -6    9   27 o   85.102   6.4907   83.777   12.567   0.0000   0.0000   83.777   12.567  ?   ?    85.102   6.4907 0.000000 6.490731 
1 1 1   -6    9   28 f  197.692   7.5435  450.949   34.124   0.0000   0.0000  450.949   34.124  ?   ?   197.692   7.5435 0.000000 7.543494 
1 1 1   -6    9   29 o  349.118   10.028  1412.66   80.172   0.0000   0.0000  1412.66   80.172  ?   ?   349.118   10.028 0.000000 10.02775 
1 1 1   -6    9   30 o  173.943   7.3357  349.694   29.186   0.0000   0.0000  349.694   29.186  ?   ?   173.943   7.3357 0.000000 7.335742 
1 1 1   -6    9   31 o  235.141   12.938  651.310   69.475   0.0000   0.0000  651.310   69.475  ?   ?   235.141   12.938 0.000000 12.93828 
1 1 1   -6    9   32 o  112.115   11.969  149.452   30.288   0.0000   0.0000  149.452   30.288  ?   ?   112.115   11.969 0.000000 11.96940 
1 1 1   -6    9   33 o   96.835   8.5229  110.114   18.727   0.0000   0.0000  110.114   18.727  ?   ?    96.835   8.5229 0.000000 8.522907 
1 1 1   -6    9   34 o   72.547   7.1115   61.753   11.675   0.0000   0.0000   61.753   11.675  ?   ?    72.547   7.1115 0.000000 7.111487 
1 1 1   -6    9   35 o   63.119   7.3975   47.116   10.501   0.0000   0.0000   47.116   10.501  ?   ?    63.119   7.3975 0.000000 7.397453 
1 1 1   -6    9   36 o   32.959   9.4225   13.230   7.4761   0.0000   0.0000   13.230   7.4761  ?   ?    32.959   9.4225 0.000000 9.422469 
1 1 1   -6    9   37 o   47.230   9.6827   27.588   10.131   0.0000   0.0000   27.588   10.131  ?   ?    47.230   9.6827 0.000000 9.682729 
1 1 1   -6    9   38 o   72.439   9.0085   63.688   14.638   0.0000   0.0000   63.688   14.638  ?   ?    72.439   9.0085 0.000000 9.008548 
1 1 1   -6    9   39 o   43.736   9.5222   23.935   9.2759   0.0000   0.0000   23.935   9.2759  ?   ?    43.736   9.5222 0.000000 9.522229 
1 1 1   -6    9   40 o   57.641   9.0947   41.073   11.620   0.0000   0.0000   41.073   11.620  ?   ?    57.641   9.0947 0.000000 9.094693 
1 1 1   -6   10    1 o  1127.26   36.855 14776.85  951.115   0.0000   0.0000 14776.85  951.115  ?   ?   1127.26   36.855 0.000000 36.85472 
1 1 1   -6   10    2 o  1112.49   25.427 14268.17  648.461 15093.58  918.154 13446.67  915.975  1140.70   35.153  1075.85   37.195 64.85828 51.17834 
1 1 1   -6   10    3 o  238.829   7.7631  654.799   42.447  666.283   60.638  643.765   59.437  240.731   11.017  236.622   10.987 4.109680 15.55952 
1 1 1   -6   10    4 o  404.085   10.673  1874.43   98.782  1895.52  140.606  1853.87  138.810  406.047   15.132  401.557   15.106 4.490387 21.38126 
1 1 1   -6   10    5 o  1873.08   42.505 40684.11  1825.15 41771.77  2582.43 39598.60  2579.88  1886.46   59.790  1835.51   61.398 50.94812 85.70078 
1 1 1   -6   10    6 o  466.872   11.966  2502.24  127.967  2380.82  181.817  2621.44  180.139  454.995   17.464  477.549   16.479 -22.55414 24.01147 
1 1 1   -6   10    7 o  486.845   12.332  2721.01  137.525  2840.64  195.243  2603.21  193.745  497.082   17.159  475.774   17.795 21.30798 24.72054 
1 1 1   -6   10    8 o  1108.63   25.502 14145.39  648.128 14023.32  917.593 14266.92  915.595  1100.92   36.408  1110.56   36.011 -9.643066 51.20842 
1 1 1   -6   10    9 o  964.019   22.316 10687.67  493.180 11023.03  698.243 10353.81  696.683  976.991   31.216  946.622   32.151 30.36835 44.81177 
1 1 1   -6   10   10 o  547.855   13.610  3444.94  170.927  3440.12  242.335  3449.71  241.123  546.758   19.365  547.534   19.240 -0.7764893 27.29765 
1 1 1   -6   10   11 o  412.679   11.023  1955.35  104.187  1961.87  147.412  1948.84  147.275  413.020   15.597  411.641   15.635 1.379486 22.08450 
1 1 1   -6   10   12 o  623.664   15.181  4467.73  217.040  4263.85  306.651  4672.38  307.233  608.166   22.031  636.823   21.074 -28.65668 30.48766 
1 1 1   -6   10   13 o  413.665   11.075  1965.38  104.928  1940.78  148.010  1990.24  148.776  410.640   15.752  415.859   15.634 -5.219055 22.19320 
1 1 1   -6   10   14 o  447.587   11.726  2301.95  120.209  2336.59  169.654  2267.03  170.350  450.409   16.458  443.602   16.782 6.806793 23.50534 
1 1 1   -6   10   15 o  268.442   8.5935  827.815   52.815  877.021   74.408  777.851   74.980  276.050   11.785  259.862   12.624 16.18741 17.27011 
1 1 1   -6   10   16 o  685.865   16.583  5421.72  260.732  5833.73  367.770  5005.37  369.700  709.417   22.643  656.396   24.612 53.02094 33.44355 
1 1 1   -6   10   17 o  482.355   17.159  2689.20  189.432   0.0000   0.0000  2689.20  189.432  ?   ?   482.355   17.159 0.000000 17.15851 
1 1 1   -6   10   18 f  120.528   6.5234  167.202   17.957   0.0000   0.0000  167.202   17.957  ?   ?   120.528   6.5234 0.000000 6.523396 
1 1 1   -6   10   19 o  483.813   12.287  2698.25  136.162   0.0000   0.0000  2698.25  136.162  ?   ?   483.813   12.287 0.000000 12.28655 
1 1 1   -6   10   20 f  835.794   28.176  8257.96  539.085   0.0000   0.0000  8257.96  539.085  ?   ?   835.794   28.176 0.000000 28.17605 
1 1 1   -6   10   21 o  358.654   13.562  1488.12  111.308   0.0000   0.0000  1488.12  111.308  ?   ?   358.654   13.562 0.000000 13.56228 
1 1 1   -6   10   23 o  330.047   12.814  1261.98   96.769   0.0000   0.0000  1261.98   96.769  ?   ?   330.047   12.814 0.000000 12.81405 
1 1 1   -6   10   24 o  310.029   9.1511  1108.53   64.968   0.0000   0.0000  1108.53   64.968  ?   ?   310.029   9.1511 0.000000 9.151073 
1 1 1   -6   10   25 o   78.165   6.3368   70.685   11.258   0.0000   0.0000   70.685   11.258  ?   ?    78.165   6.3368 0.000000 6.336819 
1 1 1   -6   10   26 o  164.652   11.137  315.056   41.788   0.0000   0.0000  315.056   41.788  ?   ?   164.652   11.137 0.000000 11.13655 
1 1 1   -6   10   27 o  255.063   8.3219  750.838   48.595   0.0000   0.0000  750.838   48.595  ?   ?   255.063   8.3219 0.000000 8.321922 
1 1 1   -6   10   28 o  258.132   8.3821  769.714   49.535   0.0000   0.0000  769.714   49.535  ?   ?   258.132   8.3821 0.000000 8.382076 
1 1 1   -6   10   29 o  281.042   8.9203  913.993   57.398   0.0000   0.0000  913.993   57.398  ?   ?   281.042   8.9203 0.000000 8.920283 
1 1 1   -6   10   30 o   97.475   7.2146  110.231   16.007   0.0000   0.0000  110.231   16.007  ?   ?    97.475   7.2146 0.000000 7.214562 
1 1 1   -6   10   31 o  175.633   7.3609  357.262   29.571   0.0000   0.0000  357.262   29.571  ?   ?   175.633   7.3609 0.000000 7.360853 
1 1 1   -6   10   32 o  152.076   7.1707  268.426   24.928   0.0000   0.0000  268.426   24.928  ?   ?   152.076   7.1707 0.000000 7.170667 
1 1 1   -6   10   33 o   57.872   14.648   41.944   19.447   0.0000   0.0000   41.944   19.447  ?   ?    57.872   14.648 0.000000 14.64775 
1 1 1   -6   10   34 o  121.127   12.456  177.635   34.095   0.0000   0.0000  177.635   34.095  ?   ?   121.127   12.456 0.000000 12.45584 
1 1 1   -6   10   35 o   86.696   6.9621   88.187   13.721   0.0000   0.0000   88.187   13.721  ?   ?    86.696   6.9621 0.000000 6.962067 
1 1 1   -6   10   36 o  129.319   12.841  206.699   37.566   0.0000   0.0000  206.699   37.566  ?   ?   129.319   12.841 0.000000 12.84119 
1 1 1   -6   10   38 o   78.896   7.2891   74.084   13.035   0.0000   0.0000   74.084   13.035  ?   ?    78.896   7.2891 0.000000 7.289138 
1 1 1   -6   10   39 o  112.488   9.2599  153.676   23.667   0.0000   0.0000  153.676   23.667  ?   ?   112.488   9.2599 0.000000 9.259884 
1 1 1   -6   11    1 o  364.373   9.7795  1524.07   81.615  1528.49  116.613  1519.82  114.265  364.621   13.977  363.604   13.733 1.017426 19.59464 
1 1 1   -6   11    2 o  569.591   13.837  3723.93  180.681  3714.86  256.866  3732.81  254.199  568.145   19.752  569.547   19.498 -1.402344 27.75432 
1 1 1   -6   11    3 o  503.007   12.507  2903.18  144.222  2923.00  205.122  2883.79  202.818  504.141   17.776  500.752   17.696 3.389130 25.08255 
1 1 1   -6   11    4 o  982.388   22.719 11098.04  511.653 10646.14  724.713 11547.15  722.465  959.901   32.983  1000.07   31.552 -40.17279 45.64422 
1 1 1   -6   11    5 o  821.178   19.224  7746.77  361.897  7623.52  513.098  7868.77  510.512  813.196   27.564  826.284   26.987 -13.08832 38.57543 
1 1 1   -6   11    6 o  821.546   19.264  7753.84  362.816  7582.69  514.429  7923.25  511.780  810.982   27.711  829.141   26.961 -18.15967 38.66254 
1 1 1   -6   11    7 o  258.832   8.2201  769.000   48.713  756.227   69.695  781.201   68.113  256.468   11.886  260.707   11.425 -4.238770 16.48652 
1 1 1   -6   11    8 o  1618.27   36.742 30288.69  1363.04 31449.20  1928.78 29130.92  1926.49  1641.24   51.327  1578.39   53.318 62.84875 74.00884 
1 1 1   -6   11    9 o  551.192   13.668  3487.05  172.702  3444.45  245.368  3528.88  243.121  547.079   19.596  553.798   19.179 -6.719604 27.41984 
1 1 1   -6   11   10 o  949.868   22.075 10381.65  480.679 10209.69  680.669 10552.72  678.901  939.547   31.647  955.380   31.039 -15.83252 44.32812 
1 1 1   -6   11   11 o  676.448   16.241  5257.32  251.848  5341.31  357.020  5174.14  355.319  680.654   22.913  669.862   23.173 10.79272 32.58867 
1 1 1   -6   11   12 o  404.426   10.872  1878.41  100.701  1846.40  142.894  1909.99  141.937  400.551   15.592  407.438   15.223 -6.887024 21.79068 
1 1 1   -6   11   13 o  847.726   19.926  8277.77  387.227  8151.42  547.732  8404.03  547.512  838.606   28.533  851.663   28.082 -13.05713 40.03366 
1 1 1   -6   11   14 o  384.508   10.576  1698.84   93.132  1813.45  131.425  1583.23  131.995  396.858   14.470  370.639   15.569 26.21899 21.25537 
1 1 1   -6   11   15 o  956.955   22.406 10596.18  491.529 11062.85  694.652 10128.22  695.602  973.061   31.181  930.142   32.673 42.91858 45.16378 
1 1 1   -6   11   16 o  187.813   7.5125  405.479   32.280  425.976   45.343  384.416   45.965  192.270   10.325  182.549   11.035 9.720459 15.11241 
1 1 1   -6   11   17 o  185.935   5.8955  397.040   25.097  430.563   44.231  381.123   30.479  193.294   10.016  182.069   7.3173 11.22546 12.40419 
1 1 1   -6   11   18 o  246.819   7.9494  700.383   44.921   0.0000   0.0000  700.383   44.921  ?   ?   246.819   7.9494 0.000000 7.949374 
1 1 1   -6   11   19 o  174.694   6.9719  350.972   27.865   0.0000   0.0000  350.972   27.865  ?   ?   174.694   6.9719 0.000000 6.971882 
1 1 1   -6   11   20 o  168.049   7.0631  324.921   27.149   0.0000   0.0000  324.921   27.149  ?   ?   168.049   7.0631 0.000000 7.063095 
1 1 1   -6   11   22 o  268.747   11.248  834.835   69.144   0.0000   0.0000  834.835   69.144  ?   ?   268.747   11.248 0.000000 11.24790 
1 1 1   -6   11   23 o   80.678   8.1012   75.645   14.781   0.0000   0.0000   75.645   14.781  ?   ?    80.678   8.1012 0.000000 8.101240 
1 1 1   -6   11   24 o  172.829   9.2033  345.254   36.332   0.0000   0.0000  345.254   36.332  ?   ?   172.829   9.2033 0.000000 9.203333 
1 1 1   -6   11   25 o  159.100   6.9440  291.699   25.266   0.0000   0.0000  291.699   25.266  ?   ?   159.100   6.9440 0.000000 6.943984 
1 1 1   -6   11   26 o  168.343   7.1864  326.746   27.670   0.0000   0.0000  326.746   27.670  ?   ?   168.343   7.1864 0.000000 7.186422 
1 1 1   -6   11   27 o  264.717   8.5340  809.229   51.721   0.0000   0.0000  809.229   51.721  ?   ?   264.717   8.5340 0.000000 8.534025 
1 1 1   -6   11   28 o   85.703   6.9707   85.149   13.577   0.0000   0.0000   85.149   13.577  ?   ?    85.703   6.9707 0.000000 6.970748 
1 1 1   -6   11   29 o  146.084   7.0956  246.620   23.691   0.0000   0.0000  246.620   23.691  ?   ?   146.084   7.0956 0.000000 7.095600 
1 1 1   -6   11   30 o  100.889   7.0002  118.025   16.090   0.0000   0.0000  118.025   16.090  ?   ?   100.889   7.0002 0.000000 7.000186 
1 1 1   -6   11   31 o  176.306   7.3566  360.284   29.668   0.0000   0.0000  360.284   29.668  ?   ?   176.306   7.3566 0.000000 7.356604 
1 1 1   -6   11   32 o  240.554   8.3103  674.161   45.759   0.0000   0.0000  674.161   45.759  ?   ?   240.554   8.3103 0.000000 8.310287 
1 1 1   -6   11   33 o   44.183   8.4572   23.527   8.2541   0.0000   0.0000   23.527   8.2541  ?   ?    44.183   8.4572 0.000000 8.457150 
1 1 1   -6   11   34 o   84.189   7.0117   83.061   13.410   0.0000   0.0000   83.061   13.410  ?   ?    84.189   7.0117 0.000000 7.011741 
1 1 1   -6   11   35 o  124.128   12.737  188.996   35.729   0.0000   0.0000  188.996   35.729  ?   ?   124.128   12.737 0.000000 12.73660 
1 1 1   -6   11   36 f  127.707   12.822  202.287   37.031   0.0000   0.0000  202.287   37.031  ?   ?   127.707   12.822 0.000000 12.82206 
1 1 1   -6   11   37 o   57.519   15.710   44.319   21.297   0.0000   0.0000   44.319   21.297  ?   ?    57.519   15.710 0.000000 15.71033 
1 1 1   -6   11   38 o   81.775   7.6033   79.840   14.090   0.0000   0.0000   79.840   14.090  ?   ?    81.775   7.6033 0.000000 7.603280 
1 1 1   -6   12    1 o  450.904   16.309  2337.61  168.299  2337.61  168.299   0.0000   0.0000  450.904   16.309  ?   ?  0.000000 16.30852 
1 1 1   -6   12    2 o  573.924   13.877  3780.17  182.581  3855.52  259.713  3706.55  256.730  578.934   19.597  567.609   19.760 11.32483 27.83002 
1 1 1   -6   12    3 o  753.802   17.558  6525.34  303.408  7017.68  430.712  6040.37  427.474  780.704   24.095  724.005   25.797 56.69910 35.29904 
1 1 1   -6   12    4 o  1228.07   27.869 17368.99  784.601 18420.13  1111.10 16323.52  1108.09  1261.42   38.468  1186.66   40.794 74.76123 56.07094 
1 1 1   -6   12    5 o  906.599   20.935  9446.72  435.096  9823.60  616.777  9073.39  613.870  922.871   29.190  886.690   30.244 36.18073 42.03297 
1 1 1   -6   12    6 o  427.789   11.187  2100.75  109.610  2003.50  156.490  2194.40  153.576  417.400   16.386  436.945   15.356 -19.54556 22.45682 
1 1 1   -6   12    7 o  1870.02   42.374 40572.34  1816.56 42292.63  2570.60 38856.32  2567.41  1897.57   59.165  1816.84   61.732 80.73767 85.50673 
1 1 1   -6   12    8 o  593.895   14.471  4049.02  197.024  4054.72  279.843  4043.42  277.442  593.496   20.599  592.686   20.450 0.8100586 29.02673 
1 1 1   -6   12    9 o  639.576   15.397  4697.56  225.755  4885.30  320.703  4513.15  317.848  651.298   21.509  625.875   22.188 25.42297 30.90223 
1 1 1   -6   12   10 o   83.791   6.6371   81.012   12.645   67.413   18.700   92.470   17.164   75.852   11.081   89.390   8.4773 -13.53754 13.95190 
1 1 1   -6   12   11 o  548.213   13.640  3451.36  171.415  3369.01  243.525  3532.23  241.324  540.726   19.678  553.778   19.038 -13.05188 27.38015 
1 1 1   -6   12   12 o  744.160   17.696  6371.52  301.877  6348.58  427.881  6394.25  425.962  740.959   25.227  743.675   25.021 -2.715576 35.53101 
1 1 1   -6   12   13 o  204.635   7.6501  481.074   35.825  449.334   51.268  511.361   50.081  197.479   11.373  210.794   10.396 -13.31477 15.40818 
1 1 1   -6   12   14 o  917.758   21.465  9735.02  451.601 10065.91  639.287  9405.42  638.036  929.078   30.055  897.528   31.057 31.54962 43.21815 
1 1 1   -6   12   15 f  387.404   10.627  1725.79   94.288  1652.11  133.511  1799.09  133.176  378.363   15.425  394.976   14.734 -16.61282 21.33104 
1 1 1   -6   12   16 o  390.339   10.717  1752.91   95.812  1866.93  135.370  1638.45  135.627  402.197   14.707  376.555   15.746 25.64191 21.54601 
1 1 1   -6   12   17 o  139.120   7.0305  222.738   22.349  223.825   31.349  221.614   31.871  139.189   9.8892  138.471   10.110 0.7173615 14.14221 
1 1 1   -6   12   18 o  125.362   6.6336  180.912   18.996   0.0000   0.0000  180.912   18.996  ?   ?   125.362   6.6336 0.000000 6.633643 
1 1 1   -6   12   19 o  244.115   8.0066  685.485   44.746   0.0000   0.0000  685.485   44.746  ?   ?   244.115   8.0066 0.000000 8.006637 
1 1 1   -6   12   20 f  129.109   10.149  193.083   29.796   0.0000   0.0000  193.083   29.796  ?   ?   129.109   10.149 0.000000 10.14878 
1 1 1   -6   12   21 o  325.221   9.0496  1218.24   67.404   0.0000   0.0000  1218.24   67.404  ?   ?   325.221   9.0496 0.000000 9.049646 
1 1 1   -6   12   22 o  368.969   10.130  1570.64   85.606   0.0000   0.0000  1570.64   85.606  ?   ?   368.969   10.130 0.000000 10.13038 
1 1 1   -6   12   23 o  280.466   8.6373  906.718   55.467   0.0000   0.0000  906.718   55.467  ?   ?   280.466   8.6373 0.000000 8.637268 
1 1 1   -6   12   24 o   87.214   8.0627   88.315   15.938   0.0000   0.0000   88.315   15.938  ?   ?    87.214   8.0627 0.000000 8.062652 
1 1 1   -6   12   25 o  429.959   15.652  2160.37  154.019   0.0000   0.0000  2160.37  154.019  ?   ?   429.959   15.652 0.000000 15.65214 
1 1 1   -6   12   26 o  192.126   9.6622  427.417   42.419   0.0000   0.0000  427.417   42.419  ?   ?   192.126   9.6622 0.000000 9.662188 
1 1 1   -6   12   27 o  229.730   8.0834  609.393   42.505   0.0000   0.0000  609.393   42.505  ?   ?   229.730   8.0834 0.000000 8.083409 
1 1 1   -6   12   28 f   70.936   7.1448   58.563   11.461   0.0000   0.0000   58.563   11.461  ?   ?    70.936   7.1448 0.000000 7.144805 
1 1 1   -6   12   29 o   60.801   7.5695   43.322   10.323   0.0000   0.0000   43.322   10.323  ?   ?    60.801   7.5695 0.000000 7.569470 
1 1 1   -6   12   30 f  203.941   7.6991  481.760   35.930   0.0000   0.0000  481.760   35.930  ?   ?   203.941   7.6991 0.000000 7.699114 
1 1 1   -6   12   31 o  146.217   6.9913  247.919   23.367   0.0000   0.0000  247.919   23.367  ?   ?   146.217   6.9913 0.000000 6.991313 
1 1 1   -6   12   32 o   48.524   7.6542   28.001   8.2326   0.0000   0.0000   28.001   8.2326  ?   ?    48.524   7.6542 0.000000 7.654194 
1 1 1   -6   12   33 o  128.527   6.9823  192.542   20.495   0.0000   0.0000  192.542   20.495  ?   ?   128.527   6.9823 0.000000 6.982262 
1 1 1   -6   12   34 o   92.513   7.0232  100.296   14.784   0.0000   0.0000  100.296   14.784  ?   ?    92.513   7.0232 0.000000 7.023219 
1 1 1   -6   12   35 o   89.870   12.798  100.192   25.623   0.0000   0.0000  100.192   25.623  ?   ?    89.870   12.798 0.000000 12.79838 
1 1 1   -6   12   36 o   55.463   7.8266   36.923   9.6749   0.0000   0.0000   36.923   9.6749  ?   ?    55.463   7.8266 0.000000 7.826572 
1 1 1   -6   13    1 o  809.102   26.839  7545.31  497.123  7545.31  497.123   0.0000   0.0000  809.102   26.839  ?   ?  0.000000 26.83878 
1 1 1   -6   13    2 o  762.858   25.453  6704.48  444.493  6704.48  444.493   0.0000   0.0000  762.858   25.453  ?   ?  0.000000 25.45251 
1 1 1   -6   13    3 o  951.917   31.287 10460.77  681.819 10460.77  681.819   0.0000   0.0000  951.917   31.287  ?   ?  0.000000 31.28680 
1 1 1   -6   13    4 o  718.941   16.902  5935.34  278.567  6105.02  395.740  5768.69  392.189  728.120   23.740  707.691   24.210 20.42889 33.90766 
1 1 1   -6   13    5 o  296.830   8.6838  1011.28   59.027  955.658   84.889  1063.36   82.133  288.302   12.877  304.214   11.800 -15.91248 17.46528 
1 1 1   -6   13    6 o  733.231   24.477  6195.02  410.849   0.0000   0.0000  6195.02  410.849  ?   ?   733.231   24.477 0.000000 24.47661 
1 1 1   -6   13    7 o  878.308   20.288  8869.36  408.500  9412.81  579.827  8333.79  575.608  903.135   28.040  849.408   29.606 53.72644 40.77652 
1 1 1   -6   13    8 o  833.888   19.478  7995.07  372.356  8110.30  528.310  7881.32  524.890  838.147   27.533  826.170   27.753 11.97668 39.09396 
1 1 1   -6   13    9 o  688.290   16.414  5443.45  258.988  5536.97  367.834  5351.50  364.714  692.953   23.188  681.200   23.390 11.75323 32.93557 
1 1 1   -6   13   10 o  114.123   6.6395  149.857   17.295  135.704   25.414  162.066   23.604  108.255   10.367  118.540   8.7477 -10.28497 13.56480 
1 1 1   -6   13   11 o  275.476   8.5440  871.435   53.892  963.776   77.521  785.070   74.971  289.496   11.705  261.161   12.559 28.33456 17.16806 
1 1 1   -6   13   12 o  646.685   15.635  4810.61  231.782  4892.04  329.261  4730.62  326.337  650.614   22.108  639.735   22.286 10.87915 31.39146 
1 1 1   -6   13   13 o  853.528   20.026  8409.65  391.848  8725.07  555.367  8096.97  552.954  866.040   28.010  833.824   28.972 32.21570 40.29800 
1 1 1   -6   13   14 o  487.217   12.473  2731.64  139.199  2805.95  197.868  2658.82  195.862  492.865   17.541  479.688   17.842 13.17627 25.02028 
1 1 1   -6   13   15 o  422.741   11.275  2056.34  109.172  1966.20  155.161  2144.72  153.635  412.464   16.443  430.989   15.575 -18.52444 22.64842 
1 1 1   -6   13   16 o  246.441   8.2781  698.294   46.701  676.158   66.587  719.723   65.516  242.078   12.036  249.847   11.469 -7.769211 16.62583 
1 1 1   -6   13   17 o  453.037   11.872  2365.11  123.190  2380.79  174.398  2349.51  174.036  453.330   16.811  450.316   16.889 3.014099 23.82887 
1 1 1   -6   13   18 f  180.550   7.4372  375.053   30.717  366.306   43.252  383.953   43.630  178.077   10.643  182.351   10.481 -4.274536 14.93791 
1 1 1   -6   13   19 o  309.872   9.1201  1105.37   64.715   0.0000   0.0000  1105.37   64.715  ?   ?   309.872   9.1201 0.000000 9.120087 
1 1 1   -6   13   20 o  398.585   14.723  1842.10  134.303   0.0000   0.0000  1842.10  134.303  ?   ?   398.585   14.723 0.000000 14.72349 
1 1 1   -6   13   21 o  290.351   8.6899  971.084   57.776   0.0000   0.0000  971.084   57.776  ?   ?   290.351   8.6899 0.000000 8.689916 
1 1 1   -6   13   22 o  173.175   6.8991  345.277   27.334   0.0000   0.0000  345.277   27.334  ?   ?   173.175   6.8991 0.000000 6.899074 
1 1 1   -6   13   23 o  318.310   9.3099  1169.01   67.862   0.0000   0.0000  1169.01   67.862  ?   ?   318.310   9.3099 0.000000 9.309903 
1 1 1   -6   13   24 o  242.804   7.9621  679.533   44.258   0.0000   0.0000  679.533   44.258  ?   ?   242.804   7.9621 0.000000 7.962060 
1 1 1   -6   13   25 o  241.630   8.1755  673.496   45.221   0.0000   0.0000  673.496   45.221  ?   ?   241.630   8.1755 0.000000 8.175508 
1 1 1   -6   13   26 o  322.194   12.692  1208.51   93.562   0.0000   0.0000  1208.51   93.562  ?   ?   322.194   12.692 0.000000 12.69208 
1 1 1   -6   13   27 o   84.194   8.6829   82.701   16.519   0.0000   0.0000   82.701   16.519  ?   ?    84.194   8.6829 0.000000 8.682855 
1 1 1   -6   13   28 o   70.949   8.8863   59.105   14.137   0.0000   0.0000   59.105   14.137  ?   ?    70.949   8.8863 0.000000 8.886338 
1 1 1   -6   13   29 o  211.222   10.134  519.748   48.928   0.0000   0.0000  519.748   48.928  ?   ?   211.222   10.134 0.000000 10.13413 
1 1 1   -6   13   30 o   66.642   6.9536   51.868   10.467   0.0000   0.0000   51.868   10.467  ?   ?    66.642   6.9536 0.000000 6.953649 
1 1 1   -6   13   31 o   55.980   7.1622   36.884   8.9812   0.0000   0.0000   36.884   8.9812  ?   ?    55.980   7.1622 0.000000 7.162240 
1 1 1   -6   13   32 o  125.845   6.8424  184.229   19.666   0.0000   0.0000  184.229   19.666  ?   ?   125.845   6.8424 0.000000 6.842388 
1 1 1   -6   13   33 o  111.831   6.8678  145.953   17.522   0.0000   0.0000  145.953   17.522  ?   ?   111.831   6.8678 0.000000 6.867768 
1 1 1   -6   13   34 o   77.337   7.0469   70.331   12.356   0.0000   0.0000   70.331   12.356  ?   ?    77.337   7.0469 0.000000 7.046850 
1 1 1   -6   13   35 o   57.001   7.7149   38.826   9.8227   0.0000   0.0000   38.826   9.8227  ?   ?    57.001   7.7149 0.000000 7.714903 
1 1 1   -6   13   36 o   59.694   7.5498   42.612   10.101   0.0000   0.0000   42.612   10.101  ?   ?    59.694   7.5498 0.000000 7.549783 
1 1 1   -6   13   37 o   77.542   7.2389   71.495   12.719   0.0000   0.0000   71.495   12.719  ?   ?    77.542   7.2389 0.000000 7.238883 
1 1 1   -6   14    1 o  1298.65   29.650 19438.83  882.714 18955.93  1250.12 19919.00  1246.58  1277.91   42.733  1310.45   41.548 -32.54114 59.60138 
1 1 1   -6   14    2 o  1587.47   51.586 29411.74  1874.84 29411.74  1874.84   0.0000   0.0000  1587.47   51.586  ?   ?  0.000000 51.58641 
1 1 1   -6   14    3 o  279.528   11.963  898.100   76.479  898.100   76.479   0.0000   0.0000  279.528   11.963  ?   ?  0.000000 11.96251 
1 1 1   -6   14    4 o  724.080   24.349  6040.95  403.600  6040.95  403.600   0.0000   0.0000  724.080   24.349  ?   ?  0.000000 24.34916 
1 1 1   -6   14    5 o  1059.72   24.069 12926.52  584.711 13947.66  828.997 11915.62  824.832  1098.29   32.963  1014.33   35.527 83.95349 48.46383 
1 1 1   -6   14    6 o  1504.82   34.216 26191.77  1180.35 26485.46  1671.36 25899.54  1667.19  1505.69   48.484  1488.68   48.919 17.01709 68.87504 
1 1 1   -6   14    7 o  1123.02   25.535 14535.59  657.394 15438.22  932.160 13642.45  927.250  1153.97   35.278  1083.96   37.371 70.00818 51.39198 
1 1 1   -6   14    8 f  770.852   18.146  6832.08  320.672  6841.38  455.875  6822.98  451.159  769.725   25.872  768.739   25.637 0.9859009 36.42238 
1 1 1   -6   14    9 o  669.277   15.947  5148.12  244.679  5352.23  348.078  4948.75  344.014  681.179   22.320  654.853   22.951 26.32593 32.01500 
1 1 1   -6   14   10 o  275.669   8.5244  872.664   53.806  862.417   77.778  882.069   74.512  273.759   12.426  276.922   11.764 -3.163605 17.11125 
1 1 1   -6   14   11 o  476.089   12.153  2605.37  132.529  2687.43  189.434  2526.70  185.477  482.866   17.140  468.159   17.312 14.70700 24.36182 
1 1 1   -6   14   12 o  470.639   12.077  2547.11  130.197  2607.42  185.900  2489.04  182.402  475.421   17.085  464.476   17.160 10.94531 24.21464 
1 1 1   -6   14   13 o  399.913   10.793  1838.95   98.855  1827.74  141.462  1849.65  138.198  398.020   15.534  400.476   15.080 -2.456604 21.64947 
1 1 1   -6   14   14 o  277.103   8.6700  882.616   55.008  893.163   79.087  872.733   76.560  278.346   12.425  275.171   12.167 3.175598 17.39032 
1 1 1   -6   14   15 o  159.988   7.1424  294.395   26.130  271.828   37.811  315.023   36.151  153.366   10.824  165.292   9.5815 -11.92632 14.45566 
1 1 1   -6   14   16 o  187.847   7.4702  405.824   32.105  411.443   46.204  400.579   44.643  188.811   10.719  186.321   10.494 2.490799 15.00052 
1 1 1   -6   14   17 o  381.125   10.520  1672.93   91.824  1750.92  130.776  1597.09  128.960  389.042   14.690  371.418   15.178 17.62378 21.12228 
1 1 1   -6   14   18 o  331.350   9.6397  1264.25   73.146  1284.37  103.783  1244.39  103.108  333.225   13.615  327.960   13.745 5.264557 19.34612 
1 1 1   -6   14   20 o  349.909   14.281  1420.49  114.311   0.0000   0.0000  1420.49  114.311  ?   ?   349.909   14.281 0.000000 14.28064 
1 1 1   -6   14   21 o  306.326   13.324  1088.66   93.342   0.0000   0.0000  1088.66   93.342  ?   ?   306.326   13.324 0.000000 13.32396 
1 1 1   -6   14   22 o  374.791   10.307  1622.21   88.472   0.0000   0.0000  1622.21   88.472  ?   ?   374.791   10.307 0.000000 10.30698 
1 1 1   -6   14   23 o  126.611   6.5384  184.775   18.913   0.0000   0.0000  184.775   18.913  ?   ?   126.611   6.5384 0.000000 6.538404 
1 1 1   -6   14   24 o   36.082   7.8933   15.574   6.3469   0.0000   0.0000   15.574   6.3469  ?   ?    36.082   7.8933 0.000000 7.893255 
1 1 1   -6   14   25 o   55.731   6.7711   36.257   8.4735   0.0000   0.0000   36.257   8.4735  ?   ?    55.731   6.7711 0.000000 6.771084 
1 1 1   -6   14   26 o  221.772   7.8541  567.707   39.867   0.0000   0.0000  567.707   39.867  ?   ?   221.772   7.8541 0.000000 7.854054 
1 1 1   -6   14   27 o  174.571   7.1300  351.747   28.474   0.0000   0.0000  351.747   28.474  ?   ?   174.571   7.1300 0.000000 7.130048 
1 1 1   -6   14   28 o  127.419   8.7422  188.733   25.381   0.0000   0.0000  188.733   25.381  ?   ?   127.419   8.7422 0.000000 8.742241 
1 1 1   -6   14   29 o   78.443   8.5584   72.136   15.141   0.0000   0.0000   72.136   15.141  ?   ?    78.443   8.5584 0.000000 8.558404 
1 1 1   -6   14   30 o   96.739   8.3445  109.465   18.325   0.0000   0.0000  109.465   18.325  ?   ?    96.739   8.3445 0.000000 8.344546 
1 1 1   -6   14   31 o   67.816   8.3928   54.353   12.770   0.0000   0.0000   54.353   12.770  ?   ?    67.816   8.3928 0.000000 8.392806 
1 1 1   -6   14   32 o  116.917   6.7994  159.229   18.146   0.0000   0.0000  159.229   18.146  ?   ?   116.917   6.7994 0.000000 6.799394 
1 1 1   -6   14   33 o   17.660   7.3892   0.7169   5.0131   0.0000   0.0000   0.7169   5.0131  ?   ?    17.660   7.3892 0.000000 7.389205 
1 1 1   -6   14   34 o   37.239   12.765   15.914   13.133   0.0000   0.0000   15.914   13.133  ?   ?    37.239   12.765 0.000000 12.76515 
1 1 1   -6   14   35 o   27.328   8.6383   8.7754   6.0578   0.0000   0.0000   8.7754   6.0578  ?   ?    27.328   8.6383 0.000000 8.638341 
1 1 1   -6   14   36 o   98.188   6.9771  113.843   15.603   0.0000   0.0000  113.843   15.603  ?   ?    98.188   6.9771 0.000000 6.977126 
1 1 1   -6   15    1 o  1250.08   28.444 18011.52  815.126 18197.54  1154.60 17826.69  1150.93  1252.42   40.267  1239.47   40.560 12.94849 57.15377 
1 1 1   -6   15    2 o  758.001   17.584  6600.22  305.555  7016.90  434.123  6191.15  430.144  780.414   24.295  732.792   25.645 47.62177 35.32587 
1 1 1   -6   15    3 o  944.249   31.065 10303.15  671.523 10303.15  671.523   0.0000   0.0000  944.249   31.065  ?   ?  0.000000 31.06468 
1 1 1   -6   15    4 o  456.098   16.550  2392.59  172.755  2392.59  172.755   0.0000   0.0000  456.098   16.550  ?   ?  0.000000 16.54988 
1 1 1   -6   15    5 o  422.091   15.665  2049.05  151.314  2049.05  151.314   0.0000   0.0000  422.091   15.665  ?   ?  0.000000 15.66488 
1 1 1   -6   15    6 o  1089.70   24.880 13686.53  621.528 14179.44  881.298 13198.79  876.667  1105.70   34.812  1066.33   35.914 39.36145 50.01685 
1 1 1   -6   15    7 o  872.675   20.170  8764.30  403.513  9108.08  573.208  8426.58  568.132  887.491   28.210  853.372   29.084 34.11951 40.51725 
1 1 1   -6   15    8 o  559.884   13.610  3600.47  174.690  3805.47  249.803  3404.27  244.384  574.734   18.986  543.459   19.648 31.27441 27.32232 
1 1 1   -6   15    9 o  546.737   13.514  3434.33  169.380  3366.52  242.136  3499.32  237.026  540.268   19.583  550.968   18.793 -10.69958 27.14169 
1 1 1   -6   15   10 o  507.535   12.683  2959.81  147.564  3023.15  211.051  2899.24  206.400  511.990   18.010  501.379   17.987 10.61118 25.45317 
1 1 1   -6   15   11 o  403.188   10.739  1868.49   99.167  1895.97  142.715  1842.84  137.897  405.556   15.378  399.869   15.070 5.686371 21.53132 
1 1 1   -6   15   12 o  248.059   8.1191  707.046   46.108  716.367   67.191  698.749   63.389  249.355   11.788  246.319   11.255 3.035950 16.29828 
1 1 1   -6   15   13 o  273.204   8.5358  857.898   53.395  896.928   77.402  822.461   73.753  278.971   12.132  267.124   12.075 11.84738 17.11704 
1 1 1   -6   15   14 o  726.721   17.455  6105.25  290.793  5929.88  413.365  6277.07  409.154  712.440   25.350  733.549   24.365 -21.10944 35.16054 
1 1 1   -6   15   15 o  468.521   12.173  2529.63  130.631  2436.03  186.603  2619.57  182.931  458.371   17.792  475.639   16.803 -17.26831 24.47263 
1 1 1   -6   15   16 o  186.245   10.281  400.298   43.726   0.0000   0.0000  400.298   43.726  ?   ?   186.245   10.281 0.000000 10.28131 
1 1 1   -6   15   17 o  451.798   16.731  2368.75  172.992   0.0000   0.0000  2368.75  172.992  ?   ?   451.798   16.731 0.000000 16.73146 
1 1 1   -6   15   19 o  346.401   14.043  1391.22  111.283   0.0000   0.0000  1391.22  111.283  ?   ?   346.401   14.043 0.000000 14.04271 
1 1 1   -6   15   20 o  167.139   10.287  323.297   39.225   0.0000   0.0000  323.297   39.225  ?   ?   167.139   10.287 0.000000 10.28723 
1 1 1   -6   15   21 o  170.693   10.394  337.421   40.481   0.0000   0.0000  337.421   40.481  ?   ?   170.693   10.394 0.000000 10.39428 
1 1 1   -6   15   22 o   92.967   9.7406  100.771   20.451   0.0000   0.0000  100.771   20.451  ?   ?    92.967   9.7406 0.000000 9.740569 
1 1 1   -6   15   23 o  181.803   10.766  383.337   44.670   0.0000   0.0000  383.337   44.670  ?   ?   181.803   10.766 0.000000 10.76634 
1 1 1   -6   15   25 o  190.657   11.297  422.822   49.154   0.0000   0.0000  422.822   49.154  ?   ?   190.657   11.297 0.000000 11.29679 
1 1 1   -6   15   26 o  249.277   8.1222  717.622   46.353   0.0000   0.0000  717.622   46.353  ?   ?   249.277   8.1222 0.000000 8.122215 
1 1 1   -6   15   27 o  170.895   7.1353  337.322   27.892   0.0000   0.0000  337.322   27.892  ?   ?   170.895   7.1353 0.000000 7.135256 
1 1 1   -6   15   28 o   34.159   8.4238   14.038   6.5544   0.0000   0.0000   14.038   6.5544  ?   ?    34.159   8.4238 0.000000 8.423813 
1 1 1   -6   15   29 o  116.272   10.820  159.352   28.509   0.0000   0.0000  159.352   28.509  ?   ?   116.272   10.820 0.000000 10.82002 
1 1 1   -6   15   30 o   97.348   6.4893  110.074   14.399   0.0000   0.0000  110.074   14.399  ?   ?    97.348   6.4893 0.000000 6.489277 
1 1 1   -6   15   31 o   22.001   7.9175   4.7627   5.0951   0.0000   0.0000   4.7627   5.0951  ?   ?    22.001   7.9175 0.000000 7.917468 
1 1 1   -6   15   33 o   31.036   9.5656   11.435   7.4779   0.0000   0.0000   11.435   7.4779  ?   ?    31.036   9.5656 0.000000 9.565613 
1 1 1   -6   15   34 o   11.607   5.5150  -4.9296   3.9860   0.0000   0.0000  -4.9296   3.9860  ?   ?    11.607   5.5150 0.000000 5.514954 
1 1 1   -6   15   35 o   51.771   9.3515   32.886   10.690   0.0000   0.0000   32.886   10.690  ?   ?    51.771   9.3515 0.000000 9.351482 
1 1 1   -6   16    1 o  673.940   15.810  5216.05  244.257  5522.09  347.275  4916.43  343.618  692.478   21.904  653.203   22.983 39.27472 31.74872 
1 1 1   -6   16    2 o  1145.30   26.146 15116.94  686.476 15257.44  972.891 14977.63  968.768  1146.91   37.052  1136.26   37.242 10.64514 52.53348 
1 1 1   -6   16    3 o  839.843   19.397  8110.28  373.442  8419.20  530.315  7806.41  525.964  853.982   27.123  822.102   27.949 31.88019 38.94601 
1 1 1   -6   16    4 f  535.962   13.113  3297.68  161.113  3291.65  230.096  3303.48  225.664  534.710   18.800  535.720   18.402 -1.010254 26.30775 
1 1 1   -6   16    5 o  560.072   19.537  3613.15  250.458  3613.15  250.458   0.0000   0.0000  560.072   19.537  ?   ?  0.000000 19.53697 
1 1 1   -6   16    6 o  511.391   18.174  3011.90  212.724  3011.90  212.724   0.0000   0.0000  511.391   18.174  ?   ?  0.000000 18.17420 
1 1 1   -6   16    7 o  331.663   9.1768  1263.08   69.706  1353.96  100.865  1180.00   96.442  343.113   12.846  320.253   13.164 22.85989 18.39353 
1 1 1   -6   16    8 o  594.371   14.325  4060.77  195.184  4210.67  278.955  3917.00  273.198  604.076   20.172  582.544   20.489 21.53174 28.75285 
1 1 1   -6   16    9 f  167.618   9.2335  323.456   35.343   0.0000   0.0000  323.456   35.343  ?   ?   167.618   9.2335 0.000000 9.233486 
1 1 1   -6   16   10 o  341.346   9.4501  1338.80   73.878  1442.52  107.085  1244.59  102.055  353.930   13.221  328.674   13.574 25.25613 18.94873 
1 1 1   -6   16   11 o  197.901   7.3678  450.064   33.368  388.193   49.361  502.129   45.281  183.378   11.805  208.885   9.4807 -25.50717 15.14049 
1 1 1   -6   16   12 f  735.841   17.411  6253.09  293.710  6476.02  418.702  6037.13  412.113  745.722   24.526  719.754   25.015 25.96826 35.03193 
1 1 1   -6   16   13 o  190.448   7.3013  416.975   31.818  426.076   47.070  409.318   43.176  192.192   10.726  188.439   10.031 3.753448 14.68557 
1 1 1   -6   16   14 o   46.189   7.0268   25.049   7.2062   19.293   11.201   29.115   9.4131   40.454   11.523   49.637   8.5828 -9.183144 14.36805 
1 1 1   -6   16   15 o  118.953   9.0302  163.589   24.441   0.0000   0.0000  163.589   24.441  ?   ?   118.953   9.0302 0.000000 9.030248 
1 1 1   -6   16   16 o  163.786   9.7611  309.713   36.484   0.0000   0.0000  309.713   36.484  ?   ?   163.786   9.7611 0.000000 9.761107 
1 1 1   -6   16   18 o  384.670   14.889  1717.06  131.050   0.0000   0.0000  1717.06  131.050  ?   ?   384.670   14.889 0.000000 14.88919 
1 1 1   -6   16   19 o  203.413   10.695  478.525   49.698   0.0000   0.0000  478.525   49.698  ?   ?   203.413   10.695 0.000000 10.69516 
1 1 1   -6   16   20 o  193.248   7.0278  429.896   31.082   0.0000   0.0000  429.896   31.082  ?   ?   193.248   7.0278 0.000000 7.027771 
1 1 1   -6   16   21 o  110.223   6.1406  140.031   15.455   0.0000   0.0000  140.031   15.455  ?   ?   110.223   6.1406 0.000000 6.140616 
1 1 1   -6   16   22 f  241.209   7.7924  670.452   43.032   0.0000   0.0000  670.452   43.032  ?   ?   241.209   7.7924 0.000000 7.792433 
1 1 1   -6   16   23 o  262.253   12.229  799.093   73.320   0.0000   0.0000  799.093   73.320  ?   ?   262.253   12.229 0.000000 12.22933 
1 1 1   -6   16   24 o  214.036   11.312  532.272   55.308   0.0000   0.0000  532.272   55.308  ?   ?   214.036   11.312 0.000000 11.31218 
1 1 1   -6   16   25 o  136.214   10.256  215.975   31.791   0.0000   0.0000  215.975   31.791  ?   ?   136.214   10.256 0.000000 10.25616 
1 1 1   -6   16   26 o  101.242   10.143  119.948   23.223   0.0000   0.0000  119.948   23.223  ?   ?   101.242   10.143 0.000000 10.14254 
1 1 1   -6   16   28 o   65.763   10.764   51.711   15.666   0.0000   0.0000   51.711   15.666  ?   ?    65.763   10.764 0.000000 10.76359 
1 1 1   -6   16   29 o   85.234   10.832   86.433   20.687   0.0000   0.0000   86.433   20.687  ?   ?    85.234   10.832 0.000000 10.83156 
1 1 1   -6   16   31 o  128.864   11.157  198.302   32.634   0.0000   0.0000  198.302   32.634  ?   ?   128.864   11.157 0.000000 11.15672 
1 1 1   -6   16   32 o   82.325   11.534   82.430   21.170   0.0000   0.0000   82.430   21.170  ?   ?    82.325   11.534 0.000000 11.53353 
1 1 1   -6   16   33 o   63.083   6.8422   46.946   9.7365   0.0000   0.0000   46.946   9.7365  ?   ?    63.083   6.8422 0.000000 6.842217 
1 1 1   -6   16   34 o   91.103   8.5211   98.996   17.590   0.0000   0.0000   98.996   17.590  ?   ?    91.103   8.5211 0.000000 8.521068 
1 1 1   -6   17    1 o  826.216   19.211  7850.24  363.871  7770.05  516.427  7929.30  512.775  820.122   27.507  828.604   27.031 -8.481201 38.56581 
1 1 1   -6   17    2 f  1011.14   23.053 11777.52  534.358 12410.36  757.793 11151.63  753.617  1035.10   31.974  980.623   33.573 54.47559 46.36218 
1 1 1   -6   17    3 o  707.892   16.637  5759.71  269.992  5853.95  384.072  5667.65  379.621  712.293   23.553  700.833   23.662 11.45966 33.38665 
1 1 1   -6   17    4 o  996.186   22.684 11437.74  518.030 12212.41  735.051 10673.30  730.183  1026.37   31.277  958.740   33.273 67.63354 45.66520 
1 1 1   -6   17    5 o  492.624   12.365  2788.39  139.533  2625.88  199.739  2943.29  195.004  477.348   18.287  505.614   16.847 -28.26569 24.86430 
1 1 1   -6   17    6 o  788.475   26.438  7199.60  477.206  7199.60  477.206   0.0000   0.0000  788.475   26.438  ?   ?  0.000000 26.43830 
1 1 1   -6   17    7 o  341.354   13.648  1341.49  106.586  1341.49  106.586   0.0000   0.0000  341.354   13.648  ?   ?  0.000000 13.64811 
1 1 1   -6   17    8 f  125.861   9.6557  182.931   27.647  182.931   27.647   0.0000   0.0000  125.861   9.6557  ?   ?  0.000000 9.655725 
1 1 1   -6   17    9 o  499.008   12.448  2862.98  142.397  2917.06  204.751  2812.32  198.170  502.586   17.799  493.522   17.544 9.063843 24.99197 
1 1 1   -6   17   10 o  317.470   9.0810  1158.34   66.022  1168.10   96.366  1149.71   90.635  318.329   13.234  315.901   12.540 2.428558 18.23196 
1 1 1   -6   17   11 o  295.765   12.829  1008.78   86.774  1008.78   86.774   0.0000   0.0000  295.765   12.829  ?   ?  0.000000 12.82854 
1 1 1   -6   17   12 o  402.157   10.626  1861.10   97.874  1948.92  141.836  1781.28  135.230  410.729   15.089  392.651   15.051 18.07819 21.31265 
1 1 1   -6   17   13 o  495.540   12.513  2830.64  142.029  2891.89  204.421  2773.48  197.477  499.414   17.884  489.146   17.640 10.26874 25.11974 
1 1 1   -6   17   14 o  430.854   11.180  2138.74  110.329  2305.86  159.475  1985.33  152.796  446.309   15.611  413.948   16.132 32.36020 22.44897 
1 1 1   -6   17   15 o  510.286   12.908  3006.06  150.872  3009.49  216.844  3002.84  210.048  508.625   18.629  508.288   18.055 0.3364868 25.94256 
1 1 1   -6   17   17 o  256.654   11.462  761.335   67.266   0.0000   0.0000  761.335   67.266  ?   ?   256.654   11.462 0.000000 11.46157 
1 1 1   -6   17   18 o  254.508   11.489  749.232   66.861   0.0000   0.0000  749.232   66.861  ?   ?   254.508   11.489 0.000000 11.48931 
1 1 1   -6   17   19 o  299.058   12.612  1036.64   86.271   0.0000   0.0000  1036.64   86.271  ?   ?   299.058   12.612 0.000000 12.61210 
1 1 1   -6   17   20 o  100.691   9.1435  117.786   20.876   0.0000   0.0000  117.786   20.876  ?   ?   100.691   9.1435 0.000000 9.143490 
1 1 1   -6   17   21 o   89.712   9.1816   93.745   18.617   0.0000   0.0000   93.745   18.617  ?   ?    89.712   9.1816 0.000000 9.181641 
1 1 1   -6   17   22 o  146.226   6.4641  246.329   21.615   0.0000   0.0000  246.329   21.615  ?   ?   146.226   6.4641 0.000000 6.464118 
1 1 1   -6   17   23 o  121.024   9.7208  170.260   26.743   0.0000   0.0000  170.260   26.743  ?   ?   121.024   9.7208 0.000000 9.720759 
1 1 1   -6   17   24 o   72.601   6.2275   61.073   10.265   0.0000   0.0000   61.073   10.265  ?   ?    72.601   6.2275 0.000000 6.227469 
1 1 1   -6   17   25 o  103.776   9.7726  125.715   22.975   0.0000   0.0000  125.715   22.975  ?   ?   103.776   9.7726 0.000000 9.772568 
1 1 1   -6   17   26 o   63.935   6.3628   47.542   9.2020   0.0000   0.0000   47.542   9.2020  ?   ?    63.935   6.3628 0.000000 6.362781 
1 1 1   -6   17   28 o   61.954   10.451   46.009   14.315   0.0000   0.0000   46.009   14.315  ?   ?    61.954   10.451 0.000000 10.45066 
1 1 1   -6   17   29 o   93.210   10.230  102.998   21.500   0.0000   0.0000  102.998   21.500  ?   ?    93.210   10.230 0.000000 10.22954 
1 1 1   -6   17   30 o  118.425   6.4968  162.991   17.570   0.0000   0.0000  162.991   17.570  ?   ?   118.425   6.4968 0.000000 6.496837 
1 1 1   -6   17   31 o   93.522   10.411  104.718   21.943   0.0000   0.0000  104.718   21.943  ?   ?    93.522   10.411 0.000000 10.41121 
1 1 1   -6   17   32 o   32.797   7.5203   13.063   5.5333   0.0000   0.0000   13.063   5.5333  ?   ?    32.797   7.5203 0.000000 7.520291 
1 1 1   -6   17   33 o   52.014   11.055   33.690   12.775   0.0000   0.0000   33.690   12.775  ?   ?    52.014   11.055 0.000000 11.05475 
1 1 1   -6   18    1 o  655.976   15.616  4945.13  234.831  4753.09  333.783  5133.35  330.444  641.785   22.723  667.201   21.633 -25.41589 31.37370 
1 1 1   -6   18    2 o  603.413   14.484  4183.46  200.352  4135.08  285.345  4230.51  281.379  598.797   20.819  605.767   20.291 -6.970093 29.07118 
1 1 1   -6   18    3 o  530.400   12.839  3231.12  156.115  3471.13  222.951  3000.25  218.670  548.959   17.740  510.180   18.729 38.77945 25.79631 
1 1 1   -6   18    4 o  711.697   16.728  5827.62  272.914  5946.52  388.389  5711.66  383.572  717.196   23.655  702.827   23.841 14.36884 33.58522 
1 1 1   -6   18    5 o  112.903   6.0340  146.607   15.561  167.583   23.338  129.818   20.879  120.551   8.4993  106.010   8.6670 14.54144 12.13901 
1 1 1   -6   18    6 o  456.026   11.503  2390.52  120.154  2457.12  172.621  2327.92  167.349  461.672   16.336  449.365   16.272 12.30664 23.05746 
1 1 1   -6   18    7 o  800.417   26.931  7452.92  493.458  7452.92  493.458   0.0000   0.0000  800.417   26.931  ?   ?  0.000000 26.93106 
1 1 1   -6   18    8 o  617.895   21.409  4424.35  302.798  4424.35  302.798   0.0000   0.0000  617.895   21.409  ?   ?  0.000000 21.40892 
1 1 1   -6   18    9 o  527.372   18.860  3219.11  227.649  3219.11  227.649   0.0000   0.0000  527.372   18.860  ?   ?  0.000000 18.86033 
1 1 1   -6   18   10 o  362.914   9.7791  1514.62   81.284  1622.28  118.450  1418.80  111.748  374.998   13.802  350.638   13.930 24.35971 19.60969 
1 1 1   -6   18   11 o  566.310   13.779  3696.85  178.880  3852.27  256.660  3550.04  249.443  576.164   19.460  552.987   19.708 23.17664 27.69663 
1 1 1   -6   18   12 o  316.806   9.0341  1154.46   65.544  1219.54   96.117  1097.89   89.612  325.033   12.925  308.409   12.702 16.62418 18.12189 
1 1 1   -6   18   13 o  206.582   7.4191  490.772   35.078  494.211   52.796  488.054   46.935  206.877   11.174  205.735   9.9814 1.142380 14.98275 
1 1 1   -6   18   14 o  406.357   10.645  1902.51   99.079  2078.56  144.047  1744.42  136.496  423.736   14.852  388.002   15.376 35.73462 21.37763 
1 1 1   -6   18   15 o  423.512   16.351  2082.68  158.454  2082.68  158.454   0.0000   0.0000  423.512   16.351  ?   ?  0.000000 16.35145 
1 1 1   -6   18   16 o  114.870   8.5940  152.630   22.467   0.0000   0.0000  152.630   22.467  ?   ?   114.870   8.5940 0.000000 8.594030 
1 1 1   -6   18   17 o  131.776   8.8930  200.783   26.708   0.0000   0.0000  200.783   26.708  ?   ?   131.776   8.8930 0.000000 8.893034 
1 1 1   -6   18   18 o  270.559   11.655  847.346   72.118   0.0000   0.0000  847.346   72.118  ?   ?   270.559   11.655 0.000000 11.65471 
1 1 1   -6   18   19 o   77.860   8.6133   70.657   15.117   0.0000   0.0000   70.657   15.117  ?   ?    77.860   8.6133 0.000000 8.613336 
1 1 1   -6   18   20 o   35.467   6.4604   14.908   5.0592   0.0000   0.0000   14.908   5.0592  ?   ?    35.467   6.4604 0.000000 6.460366 
1 1 1   -6   18   22 o  108.690   9.2423  137.306   22.810   0.0000   0.0000  137.306   22.810  ?   ?   108.690   9.2423 0.000000 9.242268 
1 1 1   -6   18   23 f  246.605   7.7459  701.521   43.736   0.0000   0.0000  701.521   43.736  ?   ?   246.605   7.7459 0.000000 7.745939 
1 1 1   -6   18   25 o   35.127   9.9565   14.675   8.3831   0.0000   0.0000   14.675   8.3831  ?   ?    35.127   9.9565 0.000000 9.956456 
1 1 1   -6   19    1 o  346.344   9.3273  1377.56   73.989  1390.25  106.111  1365.54  103.222  347.594   13.341  344.512   13.094 3.082092 18.69305 
1 1 1   -6   19    2 o  591.457   14.284  4021.63  193.672  3880.12  275.832  4159.24  271.996  579.633   20.792  600.354   19.790 -20.72101 28.70472 
1 1 1   -6   19    3 o  555.560   13.491  3548.00  171.820  3550.55  245.151  3545.53  240.887  554.593   19.312  554.265   18.986 0.3270874 27.08178 
1 1 1   -6   19    4 o  494.160   12.232  2806.31  138.569  2845.52  198.324  2768.92  193.690  496.632   17.447  489.925   17.273 6.706818 24.55069 
1 1 1   -6   19    5 o  311.771   8.7999  1116.69   62.831  1117.14   91.105  1116.27   86.768  311.442   12.788  311.390   12.179 0.5221558E-01 17.65894 
1 1 1   -6   19    6 o  462.393   11.678  2459.33  123.692  2455.63  177.625  2462.82  172.347  461.175   16.829  461.954   16.300 -0.7785034 23.42899 
1 1 1   -6   19    7 o  129.657   6.1975  193.304   18.368  227.956   27.705  166.129   24.535  140.637   8.6349  119.942   8.9883 20.69542 12.46403 
1 1 1   -6   19    8 o  439.480   16.293  2232.04  163.862  2232.04  163.862   0.0000   0.0000  439.480   16.293  ?   ?  0.000000 16.29265 
1 1 1   -6   19    9 o  461.281   16.981  2462.25  179.260  2462.25  179.260   0.0000   0.0000  461.281   16.981  ?   ?  0.000000 16.98093 
1 1 1   -6   19   10 o  227.456   11.367  596.881   59.085  596.881   59.085   0.0000   0.0000  227.456   11.367  ?   ?  0.000000 11.36739 
1 1 1   -6   19   11 o  248.833   7.8444  711.920   44.692  774.935   66.538  660.127   60.324  259.214   11.224  239.231   11.029 19.98273 15.73597 
1 1 1   -6   19   12 o  409.747   10.702  1933.99  100.441  2025.85  145.862  1851.16  138.512  418.317   15.236  399.877   15.137 18.44064 21.47705 
1 1 1   -6   19   13 o  308.331   8.8952  1094.09   62.809  1161.35   92.775  1037.18   85.340  317.004   12.793  299.615   12.452 17.38919 17.85219 
1 1 1   -6   19   14 o  257.037   12.269  764.015   72.084  764.015   72.084   0.0000   0.0000  257.037   12.269  ?   ?  0.000000 12.26876 
1 1 1   -6   19   15 o  102.228   6.2715  120.467   14.627  144.604   23.069  104.241   18.914  111.728   9.0851   94.779   8.8060 16.94842 12.65242 
1 1 1   -6   19   16 o  164.305   6.8918  310.774   25.901  331.148   39.906  295.943   34.047  169.173   10.339  160.040   9.3204 9.133087 13.92010 
1 1 1   -6   19   17 o   53.735   8.3483   34.012   9.9501   0.0000   0.0000   34.012   9.9501  ?   ?    53.735   8.3483 0.000000 8.348272 
1 1 1   -6   19   18 o  121.506   8.5678  170.852   23.712   0.0000   0.0000  170.852   23.712  ?   ?   121.506   8.5678 0.000000 8.567816 
1 1 1   -6   19   19 o   53.111   8.4345   33.281   9.9264   0.0000   0.0000   33.281   9.9264  ?   ?    53.111   8.4345 0.000000 8.434510 
1 1 1   -6   19   20 o  113.323   8.6886  148.863   22.400   0.0000   0.0000  148.863   22.400  ?   ?   113.323   8.6886 0.000000 8.688551 
1 1 1   -6   19   21 f  212.432   10.308  522.826   50.047   0.0000   0.0000  522.826   50.047  ?   ?   212.432   10.308 0.000000 10.30771 
1 1 1   -6   20    1 o  589.816   20.052  4020.42  270.731   0.0000   0.0000  4020.42  270.731  ?   ?   589.816   20.052 0.000000 20.05185 
1 1 1   -6   20    2 o  288.642   8.2853  956.993   54.767  1030.37   79.112  889.466   75.892  299.222   11.555  277.938   11.939 21.28394 16.61484 
1 1 1   -6   20    3 o  637.417   15.063  4678.60  220.109  5011.44  313.490  4354.98  309.118  658.011   20.808  612.992   22.033 45.01904 30.30590 
1 1 1   -6   20    4 o  906.369   20.792  9505.70  432.026 10240.06  613.495  8783.26  608.491  936.389   28.613  865.945   30.701 70.44427 41.96739 
1 1 1   -6   20    5 o   40.569   6.8965   19.412   6.1845   15.639   9.1980   22.525   8.3550   36.481   10.458   43.525   8.6781 -7.044483 13.59007 
1 1 1   -6   20    6 f  214.695   7.2345  529.651   35.555  537.015   52.387  523.362   48.414  215.877   10.618  213.179   9.9339 2.697418 14.54058 
1 1 1   -6   20    7 o  156.035   6.5001  279.884   23.200  284.065   34.661  276.491   31.227  156.922   9.6823  154.892   8.8308 2.029816 13.10460 
1 1 1   -6   20    8 o  168.581   6.6719  326.704   25.734  337.452   38.584  318.092   34.537  171.044   9.8821  166.130   9.1034 4.914474 13.43607 
1 1 1   -6   20    9 o  653.335   22.630  4981.70  338.426  4981.70  338.426   0.0000   0.0000  653.335   22.630  ?   ?  0.000000 22.62997 
1 1 1   -6   20   10 o  298.081   12.858  1026.40   87.660  1026.40   87.660   0.0000   0.0000  298.081   12.858  ?   ?  0.000000 12.85847 
1 1 1   -6   20   11 o  133.902   10.001  207.449   30.477  207.449   30.477   0.0000   0.0000  133.902   10.001  ?   ?  0.000000 10.00090 
1 1 1   -6   20   12 o  248.482   7.8838  710.268   44.852  741.223   66.894  684.985   60.454  253.330   11.549  243.620   10.852 9.709915 15.84746 
1 1 1   -6   20   13 o  379.087   15.055  1666.78  130.577  1666.78  130.577   0.0000   0.0000  379.087   15.055  ?   ?  0.000000 15.05537 
1 1 1   -6   20   14 o  213.280   7.4004  523.463   36.128  573.978   54.983  485.082   47.926  222.864   10.794  204.925   10.234 17.93857 14.87447 
1 1 1   -6   20   15 o   72.915   6.2152   61.510   10.290   65.626   16.637   58.960   13.095   74.818   9.9461   71.127   8.1799 3.691666 12.87773 
1 1 1   -6   20   16 o  116.639   10.325  158.139   27.324  158.139   27.324   0.0000   0.0000  116.639   10.325  ?   ?  0.000000 10.32530 
1 1 1   -6   20   20 o   24.490   9.3856   4.6602   7.3755   4.6602   7.3755   0.0000   0.0000   24.490   9.3856  ?   ?  0.000000 9.385588 
1 1 1   -6   21    1 o  174.969   9.1152  352.510   36.436   0.0000   0.0000  352.510   36.436  ?   ?   174.969   9.1152 0.000000 9.115226 
1 1 1   -6   21    2 o  446.944   15.893  2306.31  162.582   0.0000   0.0000  2306.31  162.582  ?   ?   446.944   15.893 0.000000 15.89321 
1 1 1   -6   21    3 o  401.260   10.376  1851.78   95.362  1946.39  136.831  1762.44  132.975  410.726   14.555  390.754   14.872 19.97256 20.80924 
1 1 1   -6   21    4 o  458.329   11.421  2416.29  119.996  2633.23  171.970  2210.44  167.517  477.456   15.733  437.177   16.746 40.27911 22.97717 
1 1 1   -6   21    5 o  428.496   11.030  2113.35  108.257  2069.37  155.497  2154.72  150.806  423.025   16.064  431.857   15.257 -8.832153 22.15431 
1 1 1   -6   21    6 o  186.812   6.8408  401.132   29.247  415.722   43.298  388.890   39.663  189.892   9.9814  183.701   9.4501 6.190796 13.74527 
1 1 1   -6   21    7 o  123.997   6.2092  176.900   17.594  161.233   26.473  189.294   23.546  118.003   9.8766  128.120   8.0577 -10.11683 12.74654 
1 1 1   -6   21    8 o  634.247   15.048  4648.19  218.792  4985.50  312.644  4324.45  306.292  654.119   20.876  608.620   21.989 45.49878 30.32040 
1 1 1   -6   21    9 o   41.527   6.7953   20.316   6.2455   18.055   10.213   21.667   7.8936   39.066   10.961   42.688   8.3656 -3.621338 13.78825 
1 1 1   -6   21   10 o  182.668   10.488  385.430   43.734  385.430   43.734   0.0000   0.0000  182.668   10.488  ?   ?  0.000000 10.48777 
1 1 1   -6   21   11 o  165.085   10.372  315.065   39.054  315.065   39.054   0.0000   0.0000  165.085   10.372  ?   ?  0.000000 10.37194 
1 1 1   -6   21   12 o  359.849   14.525  1501.55  119.578  1501.55  119.578   0.0000   0.0000  359.849   14.525  ?   ?  0.000000 14.52526 
1 1 1   -6   21   13 o  105.837   6.2237  129.095   15.034  140.605   23.593  121.228   19.507  110.101   9.4385  102.313   8.3903 7.787903 12.62868 
1 1 1   -6   21   14 o  269.782   8.3115  838.296   51.342  857.882   76.951  822.581   68.928  272.128   12.367  266.693   11.300 5.434998 16.75217 
1 1 1   -6   21   15 o  164.773   9.0012  313.662   33.871   0.0000   0.0000  313.662   33.871  ?   ?   164.773   9.0012 0.000000 9.001154 
1 1 1   -6   21   16 o  224.681   11.832  585.492   60.726  585.492   60.726   0.0000   0.0000  224.681   11.832  ?   ?  0.000000 11.83162 
1 1 1   -6   21   17 f  160.780   8.9509  298.857   32.861   0.0000   0.0000  298.857   32.861  ?   ?   160.780   8.9509 0.000000 8.950947 
1 1 1   -6   21   18 o   98.249   8.3102  111.986   18.542   0.0000   0.0000  111.986   18.542  ?   ?    98.249   8.3102 0.000000 8.310230 
1 1 1   -6   21   19 o   58.951   8.5421   40.882   11.208   0.0000   0.0000   40.882   11.208  ?   ?    58.951   8.5421 0.000000 8.542059 
1 1 1   -6   21   20 o   72.999   11.817   63.340   19.099   63.340   19.099   0.0000   0.0000   72.999   11.817  ?   ?  0.000000 11.81651 
1 1 1   -6   22    1 o  263.421   7.8798  797.461   47.531  845.058   68.431  753.093   66.069  270.840   11.045  255.621   11.303 15.21898 15.80302 
1 1 1   -6   22    2 o  101.978   8.1602  120.192   18.918   0.0000   0.0000  120.192   18.918  ?   ?   101.978   8.1602 0.000000 8.160159 
1 1 1   -6   22    3 f  529.959   18.369  3256.35  222.831   0.0000   0.0000  3256.35  222.831  ?   ?   529.959   18.369 0.000000 18.36927 
1 1 1   -6   22    4 o  182.535   9.2765  383.951   38.691   0.0000   0.0000  383.951   38.691  ?   ?   182.535   9.2765 0.000000 9.276543 
1 1 1   -6   22    5 o  122.529   6.1643  172.743   17.259  194.584   25.947  155.410   23.115  129.828   8.7695  115.961   8.7600 13.86712 12.39521 
1 1 1   -6   22    6 o  278.966   8.1582  894.928   52.117  1017.35   75.987  786.182   71.616  297.040   11.179  260.941   12.004 36.09930 16.40336 
1 1 1   -6   22    7 o  233.888   7.5865  629.071   40.623  615.321   59.732  640.904   55.411  230.852   11.321  235.762   10.277 -4.909897 15.29024 
1 1 1   -6   22    8 o   95.442   6.0382  104.982   13.144  101.301   19.992  107.785   17.443   93.366   9.4714   96.523   7.9537 -3.156990 12.36808 
1 1 1   -6   22    9 o   18.067   6.8408   2.6516   3.8883   5.0295   7.0415   1.6084   4.6639   24.507   9.2218   18.088   7.2975 6.418459 11.75992 
1 1 1   -6   22   10 o  173.007   6.7757  344.332   26.821  356.745   40.418  334.565   35.853  175.722   10.076  170.265   9.2199 5.456787 13.65734 
1 1 1   -6   22   11 o  449.878   16.892  2356.41  173.896  2356.41  173.896   0.0000   0.0000  449.878   16.892  ?   ?  0.000000 16.89152 
1 1 1   -6   22   12 o   24.038   9.3214   4.1678   7.3366   4.1678   7.3366   0.0000   0.0000   24.038   9.3214  ?   ?  0.000000 9.321447 
1 1 1   -6   22   13 o   51.819   6.4714   31.330   7.5204   29.613   12.516   32.301   9.4082   49.670   11.253   52.378   8.0961 -2.707703 13.86301 
1 1 1   -6   22   14 o  121.452   8.3296  170.599   23.051   0.0000   0.0000  170.599   23.051  ?   ?   121.452   8.3296 0.000000 8.329626 
1 1 1   -6   22   15 o   53.342   6.5378   33.194   7.8277   16.711   13.239   42.054   9.7061   38.855   12.813   60.043   7.1946 -21.18795 14.69477 
1 1 1   -6   22   16 o  128.472   6.4180  190.203   18.842  231.508   29.932  163.091   24.250  141.389   9.2859  118.612   8.9851 22.77688 12.92134 
1 1 1   -6   22   17 o  204.059   11.598  483.564   54.030  483.564   54.030   0.0000   0.0000  204.059   11.598  ?   ?  0.000000 11.59769 
1 1 1   -6   22   18 o   92.969   8.3265  100.406   17.558   0.0000   0.0000  100.406   17.558  ?   ?    92.969   8.3265 0.000000 8.326492 
1 1 1   -6   22   19 o   99.971   8.3209  116.036   18.897   0.0000   0.0000  116.036   18.897  ?   ?    99.971   8.3209 0.000000 8.320882 
1 1 1   -6   22   20 o  116.751   11.162  159.483   29.512  159.483   29.512   0.0000   0.0000  116.751   11.162  ?   ?  0.000000 11.16241 
1 1 1   -6   23    1 o  311.259   8.6990  1114.17   62.010  1185.88   88.894  1046.21   86.544  320.635   12.116  301.060   12.567 19.57507 17.45639 
1 1 1   -6   23    2 o  199.891   6.9868  459.325   31.967  420.321   46.325  494.784   44.169  190.826   10.632  207.244   9.3207 -16.41808 14.13880 
1 1 1   -6   23    3 o  454.551   11.454  2381.09  119.261  2473.18  170.505  2292.88  166.876  462.053   16.122  444.791   16.394 17.26144 22.99281 
1 1 1   -6   23    4 o  575.032   19.794  3851.07  260.543   0.0000   0.0000  3851.07  260.543  ?   ?   575.032   19.794 0.000000 19.79415 
1 1 1   -6   23    5 o  275.045   11.342  873.023   71.362   0.0000   0.0000  873.023   71.362  ?   ?   275.045   11.342 0.000000 11.34218 
1 1 1   -6   23    6 o  369.341   9.7753  1570.90   82.694  1738.47  119.410  1416.46  114.632  387.763   13.453  349.759   14.327 38.00397 19.65347 
1 1 1   -6   23    7 o  154.622   6.5447  275.042   23.146  253.227   34.467  292.961   31.238  147.948   10.225  159.386   8.5809 -11.43750 13.34878 
1 1 1   -6   23    8 o  463.455   11.791  2479.36  125.174  2459.04  179.994  2498.39  174.193  459.775   17.107  463.714   16.412 -3.938049 23.70672 
1 1 1   -6   23    9 o  302.763   8.6693  1055.48   60.109  1142.12   87.860  979.250   82.416  314.261   12.219  290.921   12.386 23.34052 17.39861 
1 1 1   -6   23   10 o  417.816   15.888  2030.86  151.897  2030.86  151.897   0.0000   0.0000  417.816   15.888  ?   ?  0.000000 15.88753 
1 1 1   -6   23   11 o  241.655   7.7465  672.340   42.859  728.468   63.855  626.325   57.816  250.970   11.126  232.724   10.867 18.24620 15.55277 
1 1 1   -6   23   12 o  323.696   13.689  1216.90  101.353  1216.90  101.353   0.0000   0.0000  323.696   13.689  ?   ?  0.000000 13.68935 
1 1 1   -6   23   14 o  294.622   8.6668  1000.95   58.472  1069.68   86.885  944.040   79.053  303.606   12.510  285.299   12.115 18.30771 17.41467 
1 1 1   -6   23   15 o  147.479   6.6600  250.607   22.458  273.115   35.235  235.206   29.146  153.478   10.070  142.559   8.9638 10.91885 13.48173 
1 1 1   -6   23   16 o   96.770   10.446  109.453   22.807  109.453   22.807   0.0000   0.0000   96.770   10.446  ?   ?  0.000000 10.44611 
1 1 1   -6   23   17 o   71.965   6.6459   60.079   10.840   52.983   17.283   64.681   13.919   66.663   11.738   74.458   8.2950 -7.794365 14.37283 
1 1 1   -6   23   18 o  190.746   9.6211  421.542   41.935   0.0000   0.0000  421.542   41.935  ?   ?   190.746   9.6211 0.000000 9.621147 
1 1 1   -6   23   20 o   20.500   9.4238  -7.5301   10.147  -7.5301   10.147   0.0000   0.0000   20.500   9.4238  ?   ?  0.000000 9.423845 
1 1 1   -6   23   21 o   59.804   11.998   43.148   15.876   43.148   15.876   0.0000   0.0000   59.804   11.998  ?   ?  0.000000 11.99763 
1 1 1   -6   24    1 o  358.832   9.6814  1482.46   79.567  1336.89  113.570  1622.79  111.508  339.768   14.615  374.787   12.998 -35.01923 19.55887 
1 1 1   -6   24    2 o  385.707   10.096  1713.52   89.189  1814.02  127.515  1617.27  124.794  395.970   14.070  373.719   14.594 22.25058 20.27208 
1 1 1   -6   24    3 o  382.296   10.013  1683.43   87.677  1850.18  125.743  1525.64  122.317  399.947   13.735  362.883   14.734 37.06454 20.14306 
1 1 1   -6   24    4 o  266.485   8.0511  817.024   49.128  825.021   71.224  809.767   67.853  267.245   11.654  264.836   11.201 2.408325 16.16419 
1 1 1   -6   24    5 o  255.395   10.893  753.016   63.630   0.0000   0.0000  753.016   63.630  ?   ?   255.395   10.893 0.000000 10.89304 
1 1 1   -6   24    6 o  204.124   9.7578  480.835   45.529   0.0000   0.0000  480.835   45.529  ?   ?   204.124   9.7578 0.000000 9.757794 
1 1 1   -6   24    7 o  462.936   11.701  2475.08  124.074  2561.42  178.195  2393.84  172.859  469.172   16.594  453.522   16.655 15.65048 23.51031 
1 1 1   -6   24    8 o   93.038   6.0540   99.834   12.842  107.512   19.517   93.970   17.055   96.231   8.9495   89.991   8.3627 6.239975 12.24858 
1 1 1   -6   24    9 o  561.656   20.053  3703.37  257.780  3703.37  257.780   0.0000   0.0000  561.656   20.053  ?   ?  0.000000 20.05285 
1 1 1   -6   24   10 o  379.962   10.126  1666.35   88.122  1741.69  127.777  1598.02  121.692  387.095   14.424  370.792   14.343 16.30280 20.34198 
1 1 1   -6   24   11 o  179.852   6.9114  372.448   28.443  394.824   42.917  354.921   37.982  184.706   10.175  175.207   9.4918 9.499420 13.91481 
1 1 1   -6   24   12 o  268.310   11.270  833.684   69.166   0.0000   0.0000  833.684   69.166  ?   ?   268.310   11.270 0.000000 11.26996 
1 1 1   -6   24   14 o   40.762   11.274   19.804   10.889   19.804   10.889   0.0000   0.0000   40.762   11.274  ?   ?  0.000000 11.27366 
1 1 1   -6   24   15 o  172.237   7.0889  341.953   27.930  320.587   42.890  357.685   36.804  166.025   11.337  175.836   9.1619 -9.811142 14.57617 
1 1 1   -6   24   16 o  186.257   7.3255  400.058   31.218  359.156   48.218  429.575   40.962  175.540   12.055  192.668   9.3015 -17.12762 15.22647 
1 1 1   -6   24   17 o  175.660   7.2773  356.012   29.242  283.048   45.498  407.363   38.169  155.450   12.883  187.629   8.8992 -32.17926 15.65779 
1 1 1   -6   24   18 o  128.391   8.5879  191.144   25.131   0.0000   0.0000  191.144   25.131  ?   ?   128.391   8.5879 0.000000 8.587856 
1 1 1   -6   24   19 o   57.255   8.7090   38.730   11.071   0.0000   0.0000   38.730   11.071  ?   ?    57.255   8.7090 0.000000 8.709044 
1 1 1   -6   24   21 o   95.209   11.167  107.162   23.910  107.162   23.910   0.0000   0.0000   95.209   11.167  ?   ?  0.000000 11.16651 
1 1 1   -6   25    1 o  119.454   9.1246  165.128   24.798  165.128   24.798   0.0000   0.0000  119.454   9.1246  ?   ?  0.000000 9.124622 
1 1 1   -6   25    2 o  167.852   6.6291  324.111   25.458  297.302   36.740  348.872   35.309  160.362   10.044  173.914   8.8857 -13.55255 13.41066 
1 1 1   -6   25    3 o  392.368   10.240  1774.78   92.032  1899.13  131.787  1656.41  128.578  404.826   14.223  377.845   14.873 26.98157 20.57898 
1 1 1   -6   25    4 o  104.980   6.1045  126.987   14.628  137.443   21.785  118.403   19.739  108.939   8.7981  101.086   8.5998 7.853874 12.30296 
1 1 1   -6   25    5 o  362.254   9.6845  1512.74   80.352  1655.69  115.788  1379.95  111.598  378.033   13.382  344.860   14.146 33.17343 19.47286 
1 1 1   -6   25    6 o  182.579   9.3697  384.967   39.086   0.0000   0.0000  384.967   39.086  ?   ?   182.579   9.3697 0.000000 9.369721 
1 1 1   -6   25    7 o  250.282   10.825  724.258   61.963   0.0000   0.0000  724.258   61.963  ?   ?   250.282   10.825 0.000000 10.82506 
1 1 1   -6   25    8 o  122.836   9.6620  175.005   26.989  175.005   26.989   0.0000   0.0000  122.836   9.6620  ?   ?  0.000000 9.662009 
1 1 1   -6   25    9 o   58.217   6.2098   39.385   8.1599   48.601   12.564   32.661   10.731   64.378   8.7385   52.472   9.2595 11.90611 12.73188 
1 1 1   -6   25   10 o  164.359   6.7256  311.105   25.287  321.185   38.037  303.121   33.851  166.535   10.010  161.905   9.1578 4.630066 13.56672 
1 1 1   -6   25   11 o  315.234   12.471  1153.37   89.943   0.0000   0.0000  1153.37   89.943  ?   ?   315.234   12.471 0.000000 12.47071 
1 1 1   -6   25   12 o  127.195   6.4319  186.479   18.694  191.635   28.848  182.747   24.544  128.469   9.8708  125.640   8.5730 2.829910 13.07400 
1 1 1   -6   25   13 o  182.872   7.0580  385.355   29.533  409.914   45.164  367.008   39.036  188.025   10.520  178.056   9.5988 9.968536 14.24102 
1 1 1   -6   25   14 o  328.422   13.962  1258.20  104.882  1258.20  104.882   0.0000   0.0000  328.422   13.962  ?   ?  0.000000 13.96244 
1 1 1   -6   25   15 o  216.180   7.6868  539.126   38.034  483.506   57.666  581.949   50.599  203.647   12.411  224.154   9.8711 -20.50743 15.85794 
1 1 1   -6   25   16 o  155.342   6.9608  278.418   24.725  248.802   38.623  298.984   32.184  145.949   11.640  160.686   8.7704 -14.73755 14.57432 
1 1 1   -6   25   17 o  177.383   7.1282  363.088   28.927  420.447   45.507  324.195   37.472  190.190   10.478  167.083   9.8265 23.10719 14.36476 
1 1 1   -6   25   18 o  201.205   7.5243  467.682   34.645  498.204   54.168  446.554   45.068  206.621   11.481  195.995   10.064 10.62660 15.26770 
1 1 1   -6   25   19 o   90.938   8.4267   96.456   17.367   0.0000   0.0000   96.456   17.367  ?   ?    90.938   8.4267 0.000000 8.426663 
1 1 1   -6   25   20 o  128.839   11.365  195.365   33.224  195.365   33.224   0.0000   0.0000  128.839   11.365  ?   ?  0.000000 11.36507 
1 1 1   -6   26    1 o  126.919   9.1850  186.431   26.543  186.431   26.543   0.0000   0.0000  126.919   9.1850  ?   ?  0.000000 9.184988 
1 1 1   -6   26    2 o  299.894   12.402  1041.39   85.080  1041.39   85.080   0.0000   0.0000  299.894   12.402  ?   ?  0.000000 12.40222 
1 1 1   -6   26    3 o   63.244   6.6958   46.476   9.5606   29.711   13.612   62.798   13.431   49.723   12.066   73.438   8.1132 -23.71503 14.53977 
1 1 1   -6   26    4 o  234.556   7.5389  633.380   40.484  674.394   58.902  596.657   55.736  241.518   10.665  227.131   10.735 14.38712 15.13187 
1 1 1   -6   26    5 o   76.725   6.1337   68.061   10.699   93.012   16.431   49.695   14.097   89.541   8.0918   64.945   9.7707 24.59614 12.68639 
1 1 1   -6   26    6 o  228.076   10.337  601.553   53.906   0.0000   0.0000  601.553   53.906  ?   ?   228.076   10.337 0.000000 10.33688 
1 1 1   -6   26    8 o  299.771   12.075  1042.07   82.811   0.0000   0.0000  1042.07   82.811  ?   ?   299.771   12.075 0.000000 12.07500 
1 1 1   -6   26    9 f   33.192   7.6098   13.187   5.6665   7.5286   9.6028   16.210   7.0188   29.097   10.805   36.781   8.4954 -7.683865 13.74510 
1 1 1   -6   26   10 o  100.810   8.2585  117.850   18.918   0.0000   0.0000  117.850   18.918  ?   ?   100.810   8.2585 0.000000 8.258508 
1 1 1   -6   26   11 o  208.565   7.2973  501.250   34.836  544.491   52.004  466.052   46.920  216.786   10.495  200.579   10.238 16.20671 14.66173 
1 1 1   -6   26   12 o   46.383   8.7374   25.615   8.9498   0.0000   0.0000   25.615   8.9498  ?   ?    46.383   8.7374 0.000000 8.737430 
1 1 1   -6   26   13 o  296.449   8.8094  1014.92   59.802  1036.83   88.557  996.556   81.082  298.336   12.980  292.780   12.107 5.556427 17.74930 
1 1 1   -6   26   14 o  126.631   10.393  186.842   29.905  186.842   29.905   0.0000   0.0000  126.631   10.393  ?   ?  0.000000 10.39296 
1 1 1   -6   26   15 o   79.470   10.561   74.420   18.765   74.420   18.765   0.0000   0.0000   79.470   10.561  ?   ?  0.000000 10.56149 
1 1 1   -6   26   16 o  303.810   9.1130  1068.18   63.397  1051.06   94.780  1082.05   85.285  299.499   13.842  304.612   12.238 -5.113312 18.47608 
1 1 1   -6   26   17 o  208.314   11.949  507.487   56.823  507.487   56.823   0.0000   0.0000  208.314   11.949  ?   ?  0.000000 11.94904 
1 1 1   -6   26   18 o  184.439   9.6100  395.801   40.492   0.0000   0.0000  395.801   40.492  ?   ?   184.439   9.6100 0.000000 9.609978 
1 1 1   -6   27    1 o   35.115   8.5845   14.765   6.8516   19.496   9.4508   9.5233   9.9474   40.336   10.212   31.055   11.076 9.280596 15.06552 
1 1 1   -6   27    2 o  132.552   9.3191  203.498   28.137  203.498   28.137   0.0000   0.0000  132.552   9.3191  ?   ?  0.000000 9.319128 
1 1 1   -6   27    3 o   67.481   9.2598   53.457   13.947   53.457   13.947   0.0000   0.0000   67.481   9.2598  ?   ?  0.000000 9.259834 
1 1 1   -6   27    4 o   61.340   6.6155   43.754   9.1556   57.046   13.198   31.421   12.712   69.884   8.4065   51.166   11.153 18.71804 13.96655 
1 1 1   -6   27    5 o  388.811   10.281  1746.82   91.559  1806.04  131.573  1691.22  127.492  393.754   14.601  381.005   14.624 12.74860 20.66537 
1 1 1   -6   27    6 o   65.368   10.071   50.459   14.608   50.459   14.608   0.0000   0.0000   65.368   10.071  ?   ?  0.000000 10.07130 
1 1 1   -6   27    7 o  135.778   6.4508  212.443   20.022  200.786   29.986  221.820   26.895  131.489   10.023  138.482   8.5131 -6.993210 13.15069 
1 1 1   -6   27    8 o  362.765   13.790  1532.46  114.472   0.0000   0.0000  1532.46  114.472  ?   ?   362.765   13.790 0.000000 13.79008 
1 1 1   -6   27    9 o   77.606   8.2987   70.185   14.535   0.0000   0.0000   70.185   14.535  ?   ?    77.606   8.2987 0.000000 8.298670 
1 1 1   -6   27   10 o  130.910   6.4687  197.584   19.353  204.281   29.369  192.443   25.729  132.638   9.7262  128.877   8.7608 3.761490 13.09012 
1 1 1   -6   27   11 o  166.319   6.8024  318.855   25.881  342.203   39.010  300.498   34.590  171.776   9.9490  161.034   9.4110 10.74130 13.69484 
1 1 1   -6   27   12 o  111.093   6.4536  142.475   16.365  142.997   25.046  142.085   21.618  110.756   9.9710  110.638   8.5906 0.1178131 13.16129 
1 1 1   -6   27   13 o  248.035   8.0407  710.359   45.660  730.934   68.119  693.572   61.528  250.528   11.895  244.303   11.014 6.225327 16.21117 
1 1 1   -6   27   14 o   84.771   6.6353   83.241   12.792   93.762   19.667   75.525   16.841   89.497   9.7428   80.292   9.3229 9.204857 13.48471 
1 1 1   -6   27   15 o  241.361   12.366  680.978   68.197  680.978   68.197   0.0000   0.0000  241.361   12.366  ?   ?  0.000000 12.36648 
1 1 1   -6   27   16 o  122.753   6.9060  174.294   19.356  146.814   30.921  191.998   24.819  111.479   12.304  128.572   8.4677 -17.09359 14.93623 
1 1 1   -6   27   17 o  125.205   8.7506  182.502   24.958   0.0000   0.0000  182.502   24.958  ?   ?   125.205   8.7506 0.000000 8.750559 
1 1 1   -6   27   18 o  100.467   8.4992  117.871   19.391   0.0000   0.0000  117.871   19.391  ?   ?   100.467   8.4992 0.000000 8.499166 
1 1 1   -6   27   21 o  117.325   11.811  164.721   31.334  164.721   31.334   0.0000   0.0000  117.325   11.811  ?   ?  0.000000 11.81059 
1 1 1   -6   28    1 o  318.799   8.9739  1172.62   65.518  1132.15   93.569  1211.56   91.771  312.084   13.108  323.092   12.413 -11.00800 18.05285 
1 1 1   -6   28    2 o  337.315   9.3255  1313.51   72.042  1283.12  103.022  1342.59  100.781  332.076   13.562  339.916   12.957 -7.839783 18.75636 
1 1 1   -6   28    3 o  150.441   9.5372  262.207   32.722  262.207   32.722   0.0000   0.0000  150.441   9.5372  ?   ?  0.000000 9.537183 
1 1 1   -6   28    4 o  208.923   10.597  505.859   50.587  505.859   50.587   0.0000   0.0000  208.923   10.597  ?   ?  0.000000 10.59672 
1 1 1   -6   28    5 o  175.296   10.111  356.180   40.459  356.180   40.459   0.0000   0.0000  175.296   10.111  ?   ?  0.000000 10.11092 
1 1 1   -6   28    6 o  292.877   8.5161  989.687   57.117  1111.93   82.930  879.374   78.781  309.563   11.707  274.996   12.530 34.56784 17.14775 
1 1 1   -6   28    7 o  326.374   9.2148  1230.34   68.876  1235.77   99.747  1225.40   95.220  325.720   13.387  324.561   12.823 1.159180 18.53759 
1 1 1   -6   28    8 o   95.683   8.3242  106.335   18.077   0.0000   0.0000  106.335   18.077  ?   ?    95.683   8.3242 0.000000 8.324224 
1 1 1   -6   28    9 o   71.967   8.4222   60.535   13.633   0.0000   0.0000   60.535   13.633  ?   ?    71.967   8.4222 0.000000 8.422244 
1 1 1   -6   28   10 o  172.329   9.3250  344.114   36.702   0.0000   0.0000  344.114   36.702  ?   ?   172.329   9.3250 0.000000 9.325006 
1 1 1   -6   28   11 o  140.144   6.7132  226.633   21.505  210.222   32.062  240.053   28.994  134.304   10.497  143.901   8.8317 -9.596695 13.71817 
1 1 1   -6   28   12 o   49.573   7.9501   29.049   8.7294   20.922   12.629   36.485   12.080   42.018   12.317   55.331   9.8866 -13.31279 15.79397 
1 1 1   -6   28   13 o  126.397   6.7278  184.544   19.424  165.989   29.549  198.664   25.776  119.077   10.947  130.839   8.6421 -11.76143 13.94707 
1 1 1   -6   28   14 o  321.277   9.3160  1196.65   68.541  1255.74  101.632  1147.36   92.828  327.054   13.585  312.928   12.968 14.12582 18.78087 
1 1 1   -6   28   15 o  143.200   11.235  240.439   36.585  240.439   36.585   0.0000   0.0000  143.200   11.235  ?   ?  0.000000 11.23451 
1 1 1   -6   28   16 o  107.615   11.096  136.583   26.982  136.583   26.982   0.0000   0.0000  107.615   11.096  ?   ?  0.000000 11.09583 
1 1 1   -6   28   17 o  147.965   6.9433  253.612   23.486  318.870   38.140  213.752   29.808  165.020   10.131  135.123   9.6872 29.89667 14.01700 
1 1 1   -6   28   18 o   73.299   6.8844   62.704   11.433   62.659   19.615   62.727   14.070   71.914   12.342   72.957   8.5759 -1.043152 15.02939 
1 1 1   -6   28   20 o   95.718   11.841  110.285   25.429  110.285   25.429   0.0000   0.0000   95.718   11.841  ?   ?  0.000000 11.84098 
1 1 1   -6   29    1 o   36.509   8.7840   15.988   7.2620   18.163   10.027   13.589   10.531   39.043   10.826   34.924   11.423 4.118805 15.73843 
1 1 1   -6   29    2 o  220.105   7.4161  558.429   37.367  509.292   53.673  604.645   52.053  209.419   11.221  228.536   9.9595 -19.11703 15.00339 
1 1 1   -6   29    3 o  227.033   7.4737  594.175   38.845  613.381   56.016  576.384   53.913  230.011   10.652  222.969   10.578 7.041519 15.01208 
1 1 1   -6   29    4 o   80.158   9.5523   75.236   17.208   75.236   17.208   0.0000   0.0000   80.158   9.5523  ?   ?  0.000000 9.552307 
1 1 1   -6   29    5 o  219.734   10.919  560.419   54.827  560.419   54.827   0.0000   0.0000  219.734   10.919  ?   ?  0.000000 10.91852 
1 1 1   -6   29    6 o  210.900   7.4313  512.947   35.872  464.001   52.349  556.278   49.254  199.716   11.482  219.146   9.8292 -19.43074 15.11485 
1 1 1   -6   29    7 f  108.040   8.4561  135.477   20.777   0.0000   0.0000  135.477   20.777  ?   ?   108.040   8.4561 0.000000 8.456074 
1 1 1   -6   29    8 o  187.983   7.0271  407.526   30.229  458.329   44.865  365.286   40.910  198.800   9.8754  177.373   10.103 21.42632 14.12762 
1 1 1   -6   29    9 o  179.245   6.9595  370.620   28.543  409.865   42.649  338.783   38.414  187.908   9.9361  170.809   9.8520 17.09891 13.99244 
1 1 1   -6   29   10 o  266.435   11.445  826.318   69.742   0.0000   0.0000  826.318   69.742  ?   ?   266.435   11.445 0.000000 11.44499 
1 1 1   -6   29   11 o  108.551   9.0477  137.199   22.310   0.0000   0.0000  137.199   22.310  ?   ?   108.551   9.0477 0.000000 9.047729 
1 1 1   -6   29   12 o  106.954   6.6709  132.329   16.275  111.331   24.264  149.499   21.942   97.232   11.083  113.399   8.5024 -16.16663 13.96906 
1 1 1   -6   29   13 o  121.795   6.9456  171.660   19.312  181.255   30.679  165.363   24.854  124.331   10.873  119.110   9.1730 5.220840 14.22571 
1 1 1   -6   29   14 o   69.356   7.4236   56.201   11.620   68.607   20.186   50.053   14.210   75.692   12.036   64.917   9.8583 10.77462 15.55775 
1 1 1   -6   29   15 o  224.682   7.8218  585.202   40.226  628.253   61.518  553.045   53.168  231.254   11.642  217.349   10.704 13.90442 15.81435 
1 1 1   -6   29   16 o   77.148   12.850   72.043   21.928   72.043   21.928   0.0000   0.0000   77.148   12.850  ?   ?  0.000000 12.85037 
1 1 1   -6   29   17 o   61.002   7.4069   43.769   10.146   46.529   18.643   42.608   12.094   61.374   13.608   59.790   9.1109 1.583519 16.37633 
1 1 1   -6   29   18 o  145.947   6.9751  247.579   23.270  256.461   37.649  242.088   29.600  146.944   11.262  143.645   9.0346 3.298569 14.43836 
1 1 1   -6   29   19 o   82.494   12.839   83.152   23.491   83.152   23.491   0.0000   0.0000   82.494   12.839  ?   ?  0.000000 12.83906 
1 1 1   -6   30    1 o   52.511   8.0400   32.508   9.3708   19.194   13.524   44.804   12.997   40.881   12.905   61.571   9.5141 -20.68962 16.03303 
1 1 1   -6   30    2 o  167.264   6.7955  322.551   26.003  311.156   37.609  332.986   35.991  163.708   10.070  169.530   9.2963 -5.821808 13.70499 
1 1 1   -6   30    3 o   27.395   10.127   6.7888   8.4184   6.7888   8.4184   0.0000   0.0000   27.395   10.127  ?   ?  0.000000 10.12746 
1 1 1   -6   30    4 o  307.922   8.9185  1095.88   62.889  1023.65   90.442  1163.50   87.508  296.064   13.360  316.198   12.095 -20.13382 18.02130 
1 1 1   -6   30    5 f  139.433   6.5591  224.269   20.907  235.745   30.659  214.293   28.584  142.489   9.4390  135.861   9.2324 6.627548 13.20350 
1 1 1   -6   30    7 o  309.987   8.9594  1111.68   63.601  1133.67   92.148  1091.68   87.894  311.494   12.932  305.825   12.564 5.668762 18.03030 
1 1 1   -6   30    8 o   57.592   6.6702   38.705   8.6438   39.434   13.742   38.228   11.119   57.377   10.845   56.859   8.8151 0.5177841 13.97571 
1 1 1   -6   30    9 o  118.192   6.7017  161.448   18.084  141.448   26.713  178.369   24.570  109.865   10.743  123.915   8.7047 -14.04982 13.82724 
1 1 1   -6   30   10 o   57.909   7.6266   39.367   9.8787   25.797   14.341   51.622   13.628   46.302   12.987   66.143   9.2394 -19.84112 15.93828 
1 1 1   -6   30   11 o   20.972   9.0695  -0.9536   7.9980   0.0000   0.0000  -0.9536   7.9980  ?   ?    20.972   9.0695 0.000000 9.069519 
1 1 1   -6   30   12 o   81.764   9.0402   78.452   16.662   0.0000   0.0000   78.452   16.662  ?   ?    81.764   9.0402 0.000000 9.040225 
1 1 1   -6   30   13 o   63.756   7.7529   47.718   11.099   51.193   18.979   45.912   13.682   64.812   13.222   62.052   9.9548 2.760010 16.55074 
1 1 1   -6   30   14 o  117.824   6.9032  161.047   18.564  158.221   30.084  162.784   23.591  115.567   11.508  118.029   8.7819 -2.461304 14.47624 
1 1 1   -6   30   15 o  130.425   11.444  201.674   33.870  201.674   33.870   0.0000   0.0000  130.425   11.444  ?   ?  0.000000 11.44397 
1 1 1   -6   30   16 o   57.391   14.328   41.044   18.792   41.044   18.792   0.0000   0.0000   57.391   14.328  ?   ?  0.000000 14.32848 
1 1 1   -6   30   17 o   96.075   8.5825  108.615   18.704   0.0000   0.0000  108.615   18.704  ?   ?    96.075   8.5825 0.000000 8.582545 
1 1 1   -6   30   18 f  120.695   6.8664  169.777   18.920  180.439   31.738  163.899   23.565  122.703   11.414  117.965   8.7769 4.738419 14.39830 
1 1 1   -6   30   19 o   87.702   12.654   94.255   24.706   94.255   24.706   0.0000   0.0000   87.702   12.654  ?   ?  0.000000 12.65377 
1 1 1   -6   31    1 o  130.688   6.4688  197.079   19.320  202.483   28.071  192.215   26.631  132.004   9.3366  128.643   9.0888 3.360687 13.02992 
1 1 1   -6   31    2 o   93.013   9.6841  101.179   20.347  101.179   20.347   0.0000   0.0000   93.013   9.6841  ?   ?  0.000000 9.684056 
1 1 1   -6   31    3 o   68.198   6.8393   54.105   10.548   36.261   14.700   73.046   15.145   54.787   12.034   79.083   8.4866 -24.29627 14.72538 
1 1 1   -6   31    4 o   48.135   8.0118   27.447   8.5301   21.728   11.446   34.593   12.793   42.519   11.477   53.667   10.773 -11.14836 15.74145 
1 1 1   -6   31    5 o  279.620   8.4322  904.144   53.990  910.568   78.011  898.239   74.796  279.272   12.215  277.547   11.782 1.724976 16.97123 
1 1 1   -6   31    6 o  118.908   6.5280  163.342   17.727  164.607   26.132  162.265   24.126  118.818   9.6775  118.104   8.9782 0.7144699 13.20083 
1 1 1   -6   31    7 o   81.357   10.074   77.920   18.388   77.920   18.388   0.0000   0.0000   81.357   10.074  ?   ?  0.000000 10.07437 
1 1 1   -6   31    8 o  137.814   6.8051  219.534   21.433  207.057   31.256  230.608   29.447  133.101   10.324  140.784   9.1739 -7.683075 13.81118 
1 1 1   -6   31    9 o  168.226   7.0190  327.155   27.009  314.567   39.835  337.866   36.745  164.046   10.650  170.384   9.4444 -6.337494 14.23455 
1 1 1   -6   31   10 o  111.752   6.6080  144.577   16.853  162.797   25.129  129.682   22.721  118.046   9.3624  105.241   9.5205 12.80481 13.35268 
1 1 1   -6   31   11 o  111.607   6.6813  144.329   17.016  165.574   26.004  128.421   22.502  118.912   9.6215  104.665   9.4811 14.24706 13.50798 
1 1 1   -6   31   12 o  119.615   8.9236  167.272   24.293   0.0000   0.0000  167.272   24.293  ?   ?   119.615   8.9236 0.000000 8.923579 
1 1 1   -6   31   13 o   52.685   8.4553   33.054   9.8668   34.966   17.357   32.141   11.993   53.210   14.031   51.485   10.517 1.724541 17.53514 
1 1 1   -6   31   14 o  101.927   6.9387  120.935   16.116  179.141   26.688   87.524   20.220  123.399   9.5075   85.714   10.510 37.68459 14.17206 
1 1 1   -6   31   15 o   83.079   7.1094   80.685   13.410  108.078   23.742   67.850   16.251   95.052   11.105   75.501   9.6063 19.55081 14.68314 
1 1 1   -6   31   16 o   35.257   9.1345   15.120   7.4421   9.4479   14.477   17.157   8.6761   33.812   13.099   37.507   9.9343 -3.695427 16.43996 
1 1 1   -6   31   17 o  140.591   11.331  236.889   36.209  236.889   36.209   0.0000   0.0000  140.591   11.331  ?   ?  0.000000 11.33062 
1 1 1   -6   31   18 o   22.929   10.291  -4.5481   11.238  -4.5481   11.238   0.0000   0.0000   22.929   10.291  ?   ?  0.000000 10.29129 
1 1 1   -6   31   19 o  146.294   6.9439  250.249   23.221  292.158   38.282  225.851   29.209  155.992   10.771  137.886   9.2948 18.10605 14.22721 
1 1 1   -6   31   21 o  100.060   12.244  123.987   27.501  123.987   27.501   0.0000   0.0000  100.060   12.244  ?   ?  0.000000 12.24404 
1 1 1   -6   32    2 o  181.060   7.0025  378.515   29.010  342.217   41.843  412.113   40.257  171.300   10.709  188.411   9.3497 -17.11044 14.21603 
1 1 1   -6   32    3 o   23.952   9.9569   1.5794   9.0158   0.0000   0.0000   1.5794   9.0158  ?   ?    23.952   9.9569 0.000000 9.956919 
1 1 1   -6   32    4 o  188.482   7.1042  410.348   30.641  402.280   44.494  417.626   42.259  185.778   10.490  189.508   9.7601 -3.730423 14.32829 
1 1 1   -6   32    5 o  252.950   8.0232  740.398   46.465  744.648   67.336  736.536   64.200  252.352   11.671  251.176   11.177 1.175766 16.16036 
1 1 1   -6   32    6 o  200.865   7.3706  466.605   33.882  415.575   49.430  511.830   46.534  188.337   11.504  209.715   9.7056 -21.37898 15.05103 
1 1 1   -6   32    7 o  411.163   15.517  2009.32  145.999   0.0000   0.0000  2009.32  145.999  ?   ?   411.163   15.517 0.000000 15.51729 
1 1 1   -6   32    8 o  139.493   10.042  227.720   31.898  227.720   31.898   0.0000   0.0000  139.493   10.042  ?   ?  0.000000 10.04224 
1 1 1   -6   32    9 o   49.248   8.9515   29.024   9.7339   30.202   12.306   27.056   15.910   49.867   11.055   47.310   13.813 2.556671 17.69190 
1 1 1   -6   32   10 o  176.860   7.1473  362.572   28.918  370.329   43.309  356.330   38.847  177.534   10.691  174.495   9.7500 3.039368 14.46929 
1 1 1   -6   32   11 o  131.799   6.7738  201.530   20.398  219.698   31.223  188.001   26.942  136.672   10.035  126.594   9.3497 10.07796 13.71580 
1 1 1   -6   32   12 o   79.169   7.0178   73.210   12.605   63.393   19.518   80.233   16.509   72.237   12.221   82.468   8.8721 -10.23103 15.10225 
1 1 1   -6   32   13 f  127.560   8.9819  191.199   26.097   0.0000   0.0000  191.199   26.097  ?   ?   127.560   8.9819 0.000000 8.981880 
1 1 1   -6   32   14 o  134.957   8.9898  214.300   27.654   0.0000   0.0000  214.300   27.654  ?   ?   134.957   8.9898 0.000000 8.989827 
1 1 1   -6   32   15 o   31.832   9.3289   12.153   7.2454  -2.7773   14.612   17.020   8.3433   27.385   12.042   37.315   9.6739 -9.929960 15.44646 
1 1 1   -6   32   16 o  105.163   6.8511  129.258   16.427  186.380   27.779   98.543   20.370  125.209   9.7548   90.751   9.9544 34.45764 13.93723 
1 1 1   -6   32   17 o  121.769   11.570  179.562   31.911  179.562   31.911   0.0000   0.0000  121.769   11.570  ?   ?  0.000000 11.57033 
1 1 1   -6   32   18 o   91.573   12.493  103.539   25.542  103.539   25.542   0.0000   0.0000   91.573   12.493  ?   ?  0.000000 12.49263 
1 1 1   -6   32   19 o   83.142   6.6677   81.262   12.602  108.103   22.067   68.271   15.352   94.433   10.363   75.348   9.0698 19.08485 13.77169 
1 1 1   -6   33    1 o  189.168   7.0315  413.551   30.440  479.649   44.014  352.951   42.144  203.083   9.4802  173.807   10.628 29.27609 14.24168 
1 1 1   -6   33    2 o  175.441   9.6797  358.605   38.780   0.0000   0.0000  358.605   38.780  ?   ?   175.441   9.6797 0.000000 9.679703 
1 1 1   -6   33    3 o  143.921   9.2663  241.417   30.410   0.0000   0.0000  241.417   30.410  ?   ?   143.921   9.2663 0.000000 9.266296 
1 1 1   -6   33    4 o  237.841   7.8129  655.216   42.541  629.230   61.542  678.994   58.871  231.611   11.628  241.042   10.680 -9.430984 15.78864 
1 1 1   -6   33    5 o  125.307   6.5705  181.733   18.809  171.193   27.535  190.953   25.753  120.827   10.031  127.965   8.8330 -7.138412 13.36589 
1 1 1   -6   33    6 o  272.019   8.5971  859.876   53.543  725.244   76.970  986.118   74.533  247.232   13.633  289.940   11.235 -42.70784 17.66592 
1 1 1   -6   33    7 o  111.153   7.0358  143.478   17.836  116.732   25.127  170.643   25.322   99.162   11.252  120.725   9.2195 -21.56286 14.54662 
1 1 1   -6   33    8 o   45.695   13.749   25.171   15.574   25.171   15.574   0.0000   0.0000   45.695   13.749  ?   ?  0.000000 13.74916 
1 1 1   -6   33    9 o  125.781   10.497  186.925   29.992  186.925   29.992   0.0000   0.0000  125.781   10.497  ?   ?  0.000000 10.49714 
1 1 1   -6   33   10 o  119.679   7.0749  166.708   19.324  185.512   28.767  151.247   26.086  125.314   10.099  113.049   10.174 12.26466 14.33557 
1 1 1   -6   33   11 o  109.238   6.7710  138.919   16.873  157.966   26.294  125.586   21.999  115.491   10.031  103.093   9.4122 12.39844 13.75517 
1 1 1   -6   33   12 o   85.368   6.8686   85.161   13.329   56.787   20.649  105.425   17.451   67.521   13.807   94.705   8.1160 -27.18414 16.01541 
1 1 1   -6   33   13 o  137.511   9.1057  223.150   28.543   0.0000   0.0000  223.150   28.543  ?   ?   137.511   9.1057 0.000000 9.105741 
1 1 1   -6   33   14 o   50.844   10.044   31.598   11.291   0.0000   0.0000   31.598   11.291  ?   ?    50.844   10.044 0.000000 10.04375 
1 1 1   -6   33   15 o   85.637   7.0338   86.106   13.687   93.913   23.110   81.887   16.987   87.677   11.797   82.843   9.0940 4.833870 14.89515 
1 1 1   -6   33   16 o  114.626   6.9167  153.936   18.091  170.588   30.407  144.811   22.508  118.610   11.320  110.350   8.9747 8.259438 14.44591 
1 1 1   -6   33   17 o  106.902   6.8229  134.104   16.633  185.305   28.546  107.785   20.467  124.101   10.122   94.717   9.5564 29.38363 13.92040 
1 1 1   -6   33   18 o   49.718   7.5517   29.685   8.3367   42.788   15.592   24.439   9.8654   58.231   12.076   44.356   9.9479 13.87529 15.64602 
1 1 1   -6   33   19 o   93.179   12.336  108.574   25.703  108.574   25.703   0.0000   0.0000   93.179   12.336  ?   ?  0.000000 12.33577 
1 1 1   -6   34    1 o  169.315   9.5390  334.748   36.876   0.0000   0.0000  334.748   36.876  ?   ?   169.315   9.5390 0.000000 9.539021 
1 1 1   -6   34    2 o   31.270   9.4137   11.493   7.2993   10.637   10.162   12.406   10.491   31.934   11.213   33.654   11.412 -1.719868 15.99863 
1 1 1   -6   34    3 o  139.267   9.1142  226.680   28.938   0.0000   0.0000  226.680   28.938  ?   ?   139.267   9.1142 0.000000 9.114155 
1 1 1   -6   34    4 o   67.634   9.8300   54.472   14.795   0.0000   0.0000   54.472   14.795  ?   ?    67.634   9.8300 0.000000 9.829998 
1 1 1   -6   34    5 o  113.014   7.1719  148.543   18.485  125.943   25.169  175.005   27.236  103.049   10.815  121.970   9.8236 -18.92168 14.61089 
1 1 1   -6   34    6 o   31.424   10.357   11.131   8.6499   9.4285   10.187   15.532   16.375   30.854   11.183   39.043   14.174 -8.188950 18.05452 
1 1 1   -6   34    7 o  157.828   7.1075  289.536   25.650  314.983   37.679  267.560   35.015  163.496   10.102  150.598   10.203 12.89763 14.35796 
1 1 1   -6   34    8 o   70.296   8.4547   58.461   13.352   72.006   19.220   45.829   18.561   77.312   11.168   60.682   13.672 16.62994 17.65312 
1 1 1   -6   34    9 o   84.804   11.472   86.765   21.731   86.765   21.731   0.0000   0.0000   84.804   11.472  ?   ?  0.000000 11.47180 
1 1 1   -6   34   10 o   87.329   11.257   91.966   22.012   91.966   22.012   0.0000   0.0000   87.329   11.257  ?   ?  0.000000 11.25692 
1 1 1   -6   34   11 o  109.422   7.0596  139.956   17.614  135.208   26.521  143.704   23.561  106.060   11.071  110.060   9.4290 -3.999474 14.54174 
1 1 1   -6   34   12 o  120.745   6.6936  170.154   18.456  196.203   28.475  151.286   24.235  128.441   9.7435  112.822   9.4571 15.61950 13.57842 
1 1 1   -6   34   13 o   81.673   6.9801   78.359   12.944   94.107   20.904   68.567   16.484   88.283   10.537   75.479   9.7545 12.80348 14.35862 
1 1 1   -6   34   14 o   34.845   10.514   14.710   9.0972   0.0000   0.0000   14.710   9.0972  ?   ?    34.845   10.514 0.000000 10.51366 
1 1 1   -6   34   15 o   34.652   9.3065   14.760   7.5486   18.784   16.093   13.625   8.5472   40.303   14.114   33.561   10.205 6.742001 17.41632 
1 1 1   -6   34   16 o   49.793   8.1395   29.973   8.9703   61.668   17.565   18.791   10.433   70.599   11.229   38.854   11.139 31.74545 15.81634 
1 1 1   -6   34   17 o   50.778   7.6686   31.036   8.6488   10.019   17.121   38.236   10.021   35.189   14.056   56.366   7.9783 -21.17650 16.16218 
1 1 1   -6   34   18 o   90.216   12.378  102.320   24.926  102.320   24.926   0.0000   0.0000   90.216   12.378  ?   ?  0.000000 12.37830 
1 1 1   -6   34   20 o   34.507   13.119   12.077   14.336   12.077   14.336   0.0000   0.0000   34.507   13.119  ?   ?  0.000000 13.11893 
1 1 1   -6   35    1 o   86.108   6.6456   86.311   13.017   83.869   19.254   88.367   17.665   84.004   10.207   86.581   9.0329 -2.577370 13.63023 
1 1 1   -6   35    2 o  185.933   7.0549  401.345   30.016  445.301   43.676  362.002   41.321  194.729   9.8156  175.298   10.328 19.43109 14.24840 
1 1 1   -6   35    3 o   61.397   7.1286   44.300   9.8471   44.516   13.985   44.087   13.867   60.740   10.419   60.450   10.381 0.2901421 14.70738 
1 1 1   -6   35    4 o   44.351   14.223   23.425   16.373   0.0000   0.0000   23.425   16.373  ?   ?    44.351   14.223 0.000000 14.22266 
1 1 1   -6   35    5 o  128.771   9.9489  196.168   29.141   0.0000   0.0000  196.168   29.141  ?   ?   128.771   9.9489 0.000000 9.948866 
1 1 1   -6   35    6 o  238.525   8.0093  664.631   43.733  689.811   63.629  642.086   60.208  240.573   11.571  232.259   11.342 8.313904 16.20324 
1 1 1   -6   35    7 o   74.830   8.1918   66.185   13.823   40.051   20.385   88.434   18.808   56.218   15.376   86.152   9.6910 -29.93339 18.17555 
1 1 1   -6   35    8 o   54.835   9.6369   36.421   11.672   39.055   16.511   33.789   16.503   55.836   13.122   51.846   13.687 3.989693 18.96110 
1 1 1   -6   35    9 o   26.030   10.103   5.3312   8.6235   7.6264   12.502   3.2482   11.910   31.037   12.130   27.770   11.485 3.267185 16.70490 
1 1 1   -6   35   10 o   73.504   12.027   66.524   19.566   66.524   19.566   0.0000   0.0000   73.504   12.027  ?   ?  0.000000 12.02737 
1 1 1   -6   35   11 o   48.302   13.186   29.466   15.007   29.466   15.007   0.0000   0.0000   48.302   13.186  ?   ?  0.000000 13.18618 
1 1 1   -6   35   12 f   61.417   7.3872   44.779   10.192   41.653   16.112   46.865   13.160   57.483   12.577   62.173   9.5373 -4.689812 15.78417 
1 1 1   -6   35   13 o   66.550   7.2409   52.483   10.869   52.484   17.258   52.482   13.992   64.785   12.064   65.776   9.5592 -0.9904709 15.39237 
1 1 1   -6   35   14 o   61.972   7.6002   45.826   10.572   47.733   18.516   44.904   12.877   60.916   13.603   60.658   9.5776 0.2582664 16.63685 
1 1 1   -6   35   15 o   38.626   9.7331   18.582   8.6136   0.0000   0.0000   18.582   8.6136  ?   ?    38.626   9.7331 0.000000 9.733139 
1 1 1   -6   35   16 o   30.529   8.5728   11.431   6.2451   23.205   11.644   6.6760   7.3994   42.726   11.594   25.864   9.5063 16.86254 14.99337 
1 1 1   -6   35   17 o   56.548   7.6374   38.477   9.6477   51.617   18.668   33.689   11.269   63.034   13.335   52.076   9.7994 10.95837 16.54869 
1 1 1   -6   35   18 o   43.391   13.415   24.260   14.695   24.260   14.695   0.0000   0.0000   43.391   13.415  ?   ?  0.000000 13.41545 
1 1 1   -6   35   19 o   34.919   13.369   12.359   14.953   12.359   14.953   0.0000   0.0000   34.919   13.369  ?   ?  0.000000 13.36857 
1 1 1   -6   36    1 o   68.652   10.312   56.774   15.728   56.774   15.728   0.0000   0.0000   68.652   10.312  ?   ?  0.000000 10.31160 
1 1 1   -6   36    2 o   92.183   6.6461   99.161   13.951  109.297   20.434   90.312   19.092   95.982   9.4074   87.062   9.7323 8.919884 13.53581 
1 1 1   -6   36    3 o   89.191   7.2830   93.238   14.762   81.197   19.600  109.021   22.439   82.144   10.659   95.449   10.424 -13.30518 14.90921 
1 1 1   -6   36    4 o  158.999   7.1413  294.986   25.963  254.642   36.865  334.691   36.572  145.872   11.108  168.249   9.5209 -22.37766 14.62962 
1 1 1   -6   36    5 o   55.470   13.388   38.732   16.828   0.0000   0.0000   38.732   16.828  ?   ?    55.470   13.388 0.000000 13.38782 
1 1 1   -6   36    6 o   75.142   11.261   68.835   18.801   0.0000   0.0000   68.835   18.801  ?   ?    75.142   11.261 0.000000 11.26054 
1 1 1   -6   36    7 f   69.574   8.3028   57.615   12.982   59.102   18.179   56.068   18.544   69.213   11.885   67.130   12.510 2.083199 17.25571 
1 1 1   -6   36    8 o   97.587   7.1853  111.879   15.962  123.267   23.311  101.827   21.901  101.264   10.180   91.769   10.606 9.495178 14.70047 
1 1 1   -6   36    9 o   46.151   9.3380   26.103   9.5398   28.302   15.059   24.628   12.329   47.285   13.325   44.323   11.889 2.961716 17.85787 
1 1 1   -6   36   10 o   28.200   9.6870   8.7971   7.5643   19.038   10.965  -0.5029   10.449   39.213   11.472   23.956   10.363 15.25655 15.45969 
1 1 1   -6   36   11 o   34.321   12.540   12.437   12.847   12.437   12.847   0.0000   0.0000   34.321   12.540  ?   ?  0.000000 12.54048 
1 1 1   -6   36   12 o   58.256   8.0693   40.808   10.488   40.298   15.638   41.224   14.139   56.256   12.455   57.433   11.141 -1.177071 16.71029 
1 1 1   -6   36   13 o   22.157   8.6000   3.9040   6.2494   23.480   10.550  -6.6779   7.7567   43.189   10.709   17.258   8.0394 25.93104 13.39077 
1 1 1   -6   36   14 o   74.358   7.0600   65.646   11.890   70.635   20.261   63.025   14.685   74.737   12.250   72.040   9.0943 2.696815 15.25664 
1 1 1   -6   36   15 o   47.554   9.5768   28.141   10.079   0.0000   0.0000   28.141   10.079  ?   ?    47.554   9.5768 0.000000 9.576833 
1 1 1   -6   36   16 o   27.268   8.6397   8.8444   6.0564   21.209   11.443   4.0333   7.1381   40.765   11.659   23.160   9.1316 17.60534 14.80904 
1 1 1   -6   36   17 o   25.773   11.375  -1.8795   13.151  -1.8795   13.151   0.0000   0.0000   25.773   11.375  ?   ?  0.000000 11.37486 
1 1 1   -6   36   18 o   40.385   13.624   20.586   14.952   20.586   14.952   0.0000   0.0000   40.385   13.624  ?   ?  0.000000 13.62381 
1 1 1   -6   37    1 o   97.120   9.5908  112.608   21.075  112.608   21.075   0.0000   0.0000   97.120   9.5908  ?   ?  0.000000 9.590804 
1 1 1   -6   37    2 o   48.898   11.120   29.689   12.182   29.689   12.182   0.0000   0.0000   48.898   11.120  ?   ?  0.000000 11.11963 
1 1 1   -6   37    3 o  131.812   6.9881  203.356   21.041  187.788   29.287  219.962   30.248  125.143   10.300  135.783   9.7830 -10.64021 14.20542 
1 1 1   -6   37    4 o   28.879   11.213   6.8331   10.627   30.607   15.865 -12.5163   14.313   49.120   13.617   23.216   10.850 25.90338 17.41076 
1 1 1   -6   37    5 f   39.643   11.493   19.439   11.049   11.119   16.651   25.986   14.769   35.846   14.002   45.451   13.319 -9.605610 19.32521 
1 1 1   -6   37    6 o   25.004   11.116  -3.5024   12.787   0.0000   0.0000  -3.5024   12.787  ?   ?    25.004   11.116 0.000000 11.11650 
1 1 1   -6   37    7 o  110.786   9.4713  147.132   23.824   0.0000   0.0000  147.132   23.824  ?   ?   110.786   9.4713 0.000000 9.471308 
1 1 1   -6   37    8 o   32.599   10.342   12.692   8.6756   16.016   12.605   9.7001   11.959   36.921   12.509   31.800   12.007 5.120623 17.33858 
1 1 1   -6   37    9 o   87.886   6.9905   91.157   13.968  126.830   21.516   65.168   18.364  102.727   9.2347   72.429   11.440 30.29846 14.70187 
1 1 1   -6   37   10 o   46.164   9.3526   26.338   9.5582   19.188   14.294   32.120   12.855   39.720   13.320   50.391   11.396 -10.67154 17.52968 
1 1 1   -6   37   11 o   63.937   7.8871   49.077   11.315   62.992   17.647   39.361   14.746   71.081   11.200   55.599   11.927 15.48128 16.36115 
1 1 1   -6   37   12 o   51.167   12.688   33.939   14.809   33.939   14.809   0.0000   0.0000   51.167   12.688  ?   ?  0.000000 12.68833 
1 1 1   -6   37   13 o   87.141   7.0263   90.134   13.917   98.672   21.829   84.287   18.065   89.144   10.909   82.994   9.6761 6.149574 14.58194 
1 1 1   -6   37   14 o   43.403   8.4664   23.235   8.1214   24.340   15.092   22.784   9.6353   43.361   13.625   42.485   10.051 0.8764038 16.93160 
1 1 1   -6   37   15 o   51.933   15.138   36.547   19.123   36.547   19.123   0.0000   0.0000   51.933   15.138  ?   ?  0.000000 15.13797 
1 1 1   -6   38    1 o   80.469   7.6031   76.711   13.859   62.327   18.121   96.981   21.512   70.959   11.536   89.229   10.732 -18.27049 15.75568 
1 1 1   -6   38    2 o  117.168   9.6456  164.851   25.679  164.851   25.679   0.0000   0.0000  117.168   9.6456  ?   ?  0.000000 9.645598 
1 1 1   -6   38    3 o   46.112   14.934   26.785   18.023   26.785   18.023   0.0000   0.0000   46.112   14.934  ?   ?  0.000000 14.93394 
1 1 1   -6   38    4 f   33.630   11.073   13.347   9.8881   31.517   14.560  -2.2071   13.471   49.659   12.731   26.204   11.541 23.45437 17.18366 
1 1 1   -6   38    5 o   59.441   8.9898   42.905   11.868   39.601   18.822   45.085   15.290   54.980   14.664   59.961   11.542 -4.981705 18.66198 
1 1 1   -6   38    6 o  106.601   6.9530  133.961   16.899  163.181   25.338  110.551   22.679  116.301   9.5887   95.064   10.586 21.23701 14.28313 
1 1 1   -6   38    7 o   43.545   12.294   24.192   12.807   0.0000   0.0000   24.192   12.807  ?   ?    43.545   12.294 0.000000 12.29420 
1 1 1   -6   38    8 o   82.626   9.8634   83.410   18.314   0.0000   0.0000   83.410   18.314  ?   ?    82.626   9.8634 0.000000 9.863367 
1 1 1   -6   38    9 o   56.520   8.6109   38.926   10.805   52.849   16.669   28.838   14.190   64.623   11.682   47.141   12.802 17.48228 17.33121 
1 1 1   -6   38   10 o   84.180   7.3332   84.435   14.010   96.933   21.692   75.489   18.352   88.287   10.952   78.021   10.529 10.26646 15.19262 
1 1 1   -6   38   11 o   44.044   9.5864   24.316   9.4039   19.544   14.808   27.541   12.174   39.717   13.556   46.270   11.522 -6.553402 17.79073 
1 1 1   -6   38   12 o   46.765   13.025   28.742   14.479   28.742   14.479   0.0000   0.0000   46.765   13.025  ?   ?  0.000000 13.02524 
1 1 1   -6   38   13 o   34.421   12.403   13.523   12.508   13.523   12.508   0.0000   0.0000   34.421   12.403  ?   ?  0.000000 12.40289 
1 1 1   -6   38   14 o   45.123   14.138   27.030   16.261   27.030   16.261   0.0000   0.0000   45.123   14.138  ?   ?  0.000000 14.13813 
1 1 1   -6   38   15 o   35.774   13.489   14.148   15.082   14.148   15.082   0.0000   0.0000   35.774   13.489  ?   ?  0.000000 13.48865 
1 1 1   -6   39    1 o  120.226   6.9512  170.407   19.077  154.970   26.531  186.930   27.449  112.728   10.383  124.337   9.7068 -11.60985 14.21391 
1 1 1   -6   39    2 o   68.409   8.4573   56.442   12.981   44.478   19.009   66.896   17.770   58.097   14.357   73.451   10.882 -15.35368 18.01456 
1 1 1   -6   39    4 o   67.390   14.038   59.493   20.982   59.493   20.982   0.0000   0.0000   67.390   14.038  ?   ?  0.000000 14.03809 
1 1 1   -6   39    5 o   25.327   10.125   4.5174   8.8905   4.5909   14.639   4.4744   11.191   30.325   12.653   27.414   11.213 2.911257 16.90674 
1 1 1   -6   39    6 o   51.399   12.097   34.107   14.014   0.0000   0.0000   34.107   14.014  ?   ?    51.399   12.097 0.000000 12.09651 
1 1 1   -6   39    7 o   44.911   9.6396   25.288   9.6276   25.942   14.670   24.793   12.760   44.566   13.330   43.755   12.242 0.8106918 18.09835 
1 1 1   -6   39    8 o   32.737   12.035   11.650   11.861   0.0000   0.0000   11.650   11.861  ?   ?    32.737   12.035 0.000000 12.03541 
1 1 1   -6   39    9 o   43.773   12.454   24.995   13.091   0.0000   0.0000   24.995   13.091  ?   ?    43.773   12.454 0.000000 12.45380 
1 1 1   -6   39   10 o   40.073   9.8960   20.353   9.0362   9.4910   13.819   28.467   11.943   32.313   12.716   47.003   11.237 -14.68980 16.96970 
1 1 1   -6   39   11 o   28.780   9.7415   9.6610   7.6449   15.990   12.612   5.9850   9.6121   36.260   12.506   26.920   10.602 9.339708 16.39535 
1 1 1   -6   39   12 o   46.821   13.608   29.370   15.473   29.370   15.473   0.0000   0.0000   46.821   13.608  ?   ?  0.000000 13.60796 
1 1 1   -6   39   13 o   30.247   11.584   9.0773   11.231   9.0773   11.231   0.0000   0.0000   30.247   11.584  ?   ?  0.000000 11.58427 
1 1 1   -6   39   14 o   35.113   13.181   13.993   14.368   13.993   14.368   0.0000   0.0000   35.113   13.181  ?   ?  0.000000 13.18149 
1 1 1   -6   40    1 o   26.576   10.558   5.4123   9.6094   17.748   17.821   0.3554   11.410   39.407   14.703   25.138   10.852 14.26868 18.27427 
1 1 1   -6   40    2 o   81.498   7.7320   79.708   14.273   90.163   21.285   71.167   19.239   84.730   11.235   74.957   11.568 9.772980 16.12602 
1 1 1   -6   40    3 o  111.220   7.2307  147.266   18.336  152.455   27.437  143.079   24.648  110.575   10.968  107.755   10.095 2.819435 14.90725 
1 1 1   -6   40    4 o   36.404   14.325   13.017   17.537   13.017   17.537   0.0000   0.0000   36.404   14.325  ?   ?  0.000000 14.32531 
1 1 1   -6   40    5 o   59.141   14.039   47.030   18.748   47.030   18.748   0.0000   0.0000   59.141   14.039  ?   ?  0.000000 14.03924 
1 1 1   -6   40    6 o   27.812   10.170   8.1838   8.4509   4.7940   12.511   11.028   11.461   28.495   11.777   31.929   11.814 -3.433975 16.68138 
1 1 1   -6   40    7 o   68.208   7.9880   56.407   12.254   76.916   18.093   39.026   16.656   78.470   10.307   53.957   13.500 24.51320 16.98465 
1 1 1   -6   40    8 o   44.090   9.7990   24.634   9.6473   7.8444   14.762   37.153   12.746   31.829   12.931   53.988   10.677 -22.15909 16.76944 
1 1 1   -6   40    9 o   65.704   10.858   54.821   15.784   0.0000   0.0000   54.821   15.784  ?   ?    65.704   10.858 0.000000 10.85789 
1 1 1   -6   40   10 o   42.425   9.6207   22.861   9.1406   34.571   14.880   15.764   11.584   50.891   12.775   35.601   11.991 15.29018 17.52148 
1 1 1   -6   40   11 o   34.528   9.6725   15.160   7.9600   27.405   12.742   7.3226   10.194   45.464   12.037   28.175   10.970 17.28942 16.28650 
1 1 1   -6   40   12 o   17.813   8.4081  -8.8681   8.9753  -8.8681   8.9753   0.0000   0.0000   17.813   8.4081  ?   ?  0.000000 8.408095 
1 1 1   -6   40   13 o   39.893   12.796   21.148   13.253   21.148   13.253   0.0000   0.0000   39.893   12.796  ?   ?  0.000000 12.79635 
1 1 1   -6   41    1 f  125.081   7.4707  187.478   21.324  206.489   32.680  173.383   28.140  127.864   11.264  117.791   10.532 10.07325 15.42079 
1 1 1   -6   41    2 o   79.654   8.1418   77.065   14.658   68.273   22.821   83.239   19.125   70.812   14.545   81.366   10.498 -10.55454 17.93788 
1 1 1   -6   41    3 o   77.345   7.8982   72.482   13.808   98.254   20.898   52.514   18.395   88.446   10.512   62.748   13.207 25.69840 16.87977 
1 1 1   -6   41    4 f   26.792   10.557   6.0540   9.5341  -5.4311   16.139   12.211   11.817   26.754   12.139   32.858   12.024 -6.104338 17.08610 
1 1 1   -6   41    5 o   20.577   9.6567  -9.9974   11.540  -9.9974   11.540   0.0000   0.0000   20.577   9.6567  ?   ?  0.000000 9.656698 
1 1 1   -6   41    6 o   68.541   12.661   61.867   19.161   61.867   19.161   0.0000   0.0000   68.541   12.661  ?   ?  0.000000 12.66066 
1 1 1   -6   41    7 o   61.080   8.5785   46.012   11.681   51.579   17.333   41.379   15.811   62.425   12.548   55.682   12.673 6.742332 17.83362 
1 1 1   -6   41    8 o   33.272   10.027   14.020   8.2781  -6.8336   13.291   27.235   10.581   23.512   10.800   45.977   10.295 -22.46531 14.92093 
1 1 1   -6   41    9 o   35.312   9.9942   16.029   8.4531   1.3664   14.637   23.366   10.354   28.063   12.202   42.295   10.679 -14.23293 16.21482 
1 1 1   -6   41   10 o   42.283   11.699   23.843   11.723   0.0000   0.0000   23.843   11.723  ?   ?    42.283   11.699 0.000000 11.69886 
1 1 1   -6   41   11 o   28.507   11.827   5.3847   12.686   5.3847   12.686   0.0000   0.0000   28.507   11.827  ?   ?  0.000000 11.82715 
1 1 1   -6   41   12 o   33.749   12.636   13.296   13.185   13.296   13.185   0.0000   0.0000   33.749   12.636  ?   ?  0.000000 12.63577 
1 1 1   -6   42    1 o   40.956   12.623   22.290   13.022   0.0000   0.0000   22.290   13.022  ?   ?    40.956   12.623 0.000000 12.62298 
1 1 1   -6   42    2 o   76.053   8.3873   70.943   14.380   91.989   22.592   56.606   18.646   83.987   12.081   64.998   12.968 18.98913 17.72355 
1 1 1   -6   42    3 f   33.130   13.638   8.8521   16.688   8.8521   16.688   0.0000   0.0000   33.130   13.638  ?   ?  0.000000 13.63760 
1 1 1   -6   42    4 o   41.759   11.173   22.959   10.905   26.442   17.939   20.918   13.734   43.865   14.922   39.751   13.048 4.113552 19.82161 
1 1 1   -6   42    5 o   62.305   8.4662   48.047   11.780   61.176   17.666   37.537   15.807   68.328   11.699   52.329   13.184 15.99881 17.62626 
1 1 1   -6   42    6 o   44.567   13.694   27.543   15.340   27.543   15.340   0.0000   0.0000   44.567   13.694  ?   ?  0.000000 13.69404 
1 1 1   -6   42    7 o   49.450   13.749   34.326   16.148   34.326   16.148   0.0000   0.0000   49.450   13.749  ?   ?  0.000000 13.74862 
1 1 1   -6   42    8 o   21.461   8.9646   2.0349   7.3601   2.8585   13.116   1.6564   8.8921   27.376   11.724   22.872   9.7193 4.504169 15.22857 
1 1 1   -6   42    9 o   23.011   9.2667   3.8748   7.5060   20.483   11.706  -7.7211   9.7814   39.045   11.956   19.159   8.9589 19.88563 14.94027 
1 1 1   -6   42   10 o   38.953   13.356   20.381   14.377   20.381   14.377   0.0000   0.0000   38.953   13.356  ?   ?  0.000000 13.35592 
1 1 1   -6   43    1 o   43.643   13.416   26.512   14.721   0.0000   0.0000   26.512   14.721  ?   ?    43.643   13.416 0.000000 13.41597 
1 1 1   -6   43    3 o   37.065   11.482   18.267   10.758   24.980   17.775   14.386   13.515   42.194   14.829   34.427   12.812 7.767521 19.59717 
1 1 1   -6   43    4 o   28.126   10.695   8.3482   9.5294 -14.7800   16.415   20.105   11.704   23.537   11.186   38.604   11.979 -15.06708 16.38952 
1 1 1   -6   43    5 o   31.973   10.403   13.045   8.7404   22.274   13.857   6.9468   11.264   40.218   13.100   28.222   11.357 11.99572 17.33725 
1 1 1   -6   43    6 o   52.058   8.9010   34.407   10.241   69.413   16.126   10.746   13.258   73.664   9.7915   31.795   12.472 41.86929 15.85674 
1 1 1   -6   43    7 o   28.181   11.836   4.9805   12.936   4.9805   12.936   0.0000   0.0000   28.181   11.836  ?   ?  0.000000 11.83584 
1 1 1   -6   43    8 o   22.403   10.172  -3.9850   11.357  -3.9850   11.357   0.0000   0.0000   22.403   10.172  ?   ?  0.000000 10.17232 
1 1 1   -6   43    9 o   27.958   11.967   3.4908   13.653   3.4908   13.653   0.0000   0.0000   27.958   11.967  ?   ?  0.000000 11.96675 
1 1 1   -6   44    1 o   56.857   9.7381   41.934   12.236   68.814   18.673   21.706   16.199   71.336   11.833   39.433   14.126 31.90308 18.42751 
1 1 1   -6   44    2 o   35.284   11.526   16.637   10.723   19.614   18.231   15.063   13.259   38.388   14.745   34.440   12.714 3.948093 19.46924 
1 1 1   -6   44    3 o   35.098   11.716   16.396   11.060   0.0000   0.0000   16.396   11.060  ?   ?    35.098   11.716 0.000000 11.71580 
1 1 1   -6   44    4 o   21.273   9.2779   0.0105   8.5179   2.0564   16.226  -0.7678   10.008   28.880   12.695   22.437   9.9119 6.442184 16.10583 
1 1 1   -6   44    5 o   42.539   10.177   23.979   9.7913   17.051   15.439   28.640   12.664   36.391   13.663   45.535   11.974 -9.144638 18.16787 
1 1 1   -6   44    6 o   24.917   9.7168   5.8328   8.0073   22.260   12.775  -4.7978   10.277   40.083   12.527   20.829   9.5411 19.25420 15.74670 
1 1 1   -6   45    1 o   18.369   8.2768  -2.4126   7.3488   1.5599   10.512  -6.2100   10.278   24.060   10.401   20.121   9.3322 3.939363 13.97406 
1 1 1   -6   45    2 o   40.165   10.901   21.966   10.292   29.911   16.747   17.144   13.046   44.760   14.387   35.727   12.691 9.033047 19.18414 
1 1 1   -5  -49    1 o   26.254   11.919   5.5125   15.581   5.5125   15.581   0.0000   0.0000   26.254   11.919  ?   ?  0.000000 11.91873 
1 1 1   -5  -49    2 o   28.931   12.412   12.615   14.753   12.615   14.753   0.0000   0.0000   28.931   12.412  ?   ?  0.000000 12.41247 
1 1 1   -5  -49    3 o   28.242   11.019   12.285   10.300   20.316   14.532   4.1764   14.602   32.945   13.017   25.177   11.472 7.768089 17.35063 
1 1 1   -5  -49    4 o   19.479   8.7735   0.1503   8.2491 -17.3782   13.691   10.140   10.336   18.455   9.0936   26.639   10.821 -8.184792 14.13486 
1 1 1   -5  -49    5 o   25.653   10.237   9.2209   9.0735   18.001   14.726   3.8470   11.520   31.224   12.827   23.452   10.481 7.771824 16.56471 
1 1 1   -5  -48    1 o   40.145   12.008   26.815   11.905   31.113   15.935   21.384   17.911   40.284   14.049   33.849   14.049 6.435120 19.86815 
1 1 1   -5  -48    2 o   23.809   10.898   0.9793   13.370   0.9793   13.370   0.0000   0.0000   23.809   10.898  ?   ?  0.000000 10.89750 
1 1 1   -5  -48    3 o   35.879   13.675   24.656   15.602   24.656   15.602   0.0000   0.0000   35.879   13.675  ?   ?  0.000000 13.67500 
1 1 1   -5  -48    4 o   18.843   8.5656  -1.0889   8.0812  -6.4552   13.297   2.0541   10.176   21.094   10.037   22.154   9.8789 -1.060101 14.08339 
1 1 1   -5  -48    5 f   23.794   9.6635   6.7339   8.2402   17.999   11.997  -3.3282   11.338   32.339   12.064   20.628   9.6457 11.71095 15.44609 
1 1 1   -5  -48    6 o   30.734   10.577   15.027   9.0201   18.122   13.670   12.641   12.004   31.837   12.610   28.570   11.641 3.267164 17.16211 
1 1 1   -5  -48    8 o   32.004   12.306   18.588   12.709   0.0000   0.0000   18.588   12.709  ?   ?    32.004   12.306 0.000000 12.30622 
1 1 1   -5  -48    9 o   28.808   10.796   13.427   9.6284   9.7598   15.436   15.762   12.319   27.183   12.141   30.062   11.950 -2.878778 17.03579 
1 1 1   -5  -48   10 o   22.444   10.190   2.2172   11.391   0.0000   0.0000   2.2172   11.391  ?   ?    22.444   10.190 0.000000 10.18973 
1 1 1   -5  -48   11 o   24.594   10.172   8.0785   9.3439 -10.4136   15.017   19.760   11.936   20.564   10.002   32.602   12.058 -12.03845 15.66642 
1 1 1   -5  -48   12 o   20.331   9.1712   1.2049   9.0523   12.581   14.592  -5.9123   11.542   27.765   12.126   19.385   9.2593 8.380054 15.25678 
1 1 1   -5  -47    1 o   16.837   8.2719 -16.9757   11.058 -16.9757   11.058   0.0000   0.0000   16.837   8.2719  ?   ?  0.000000 8.271902 
1 1 1   -5  -47    3 o   42.279   10.942   27.049   10.686 -11.9710   16.187   57.193   14.227   22.193   10.695   63.189   10.166 -40.99605 14.75589 
1 1 1   -5  -47    5 o   21.035   9.0982   2.3038   8.0515  -1.4582   12.655   4.8624   10.436   22.772   10.489   24.255   10.423 -1.482750 14.78704 
1 1 1   -5  -47    6 f   22.280   10.435  -3.9179   13.358  -3.9179   13.358   0.0000   0.0000   22.280   10.435  ?   ?  0.000000 10.43473 
1 1 1   -5  -47    7 f   26.056   10.322   8.8545   9.1601   12.827   14.546   6.2442   11.792   29.682   12.513   25.469   11.013 4.212957 16.66971 
1 1 1   -5  -47    8 o   27.469   11.397   10.126   11.781   0.0000   0.0000   10.126   11.781  ?   ?    27.469   11.397 0.000000 11.39736 
1 1 1   -5  -47    9 o   30.309   12.120   14.965   12.743   0.0000   0.0000   14.965   12.743  ?   ?    30.309   12.120 0.000000 12.11955 
1 1 1   -5  -47   10 o   21.954   9.5604   3.3617   9.0148   13.615   14.545  -3.0330   11.487   29.361   12.452   20.801   9.7207 8.559347 15.79686 
1 1 1   -5  -47   11 o   46.000   10.795   33.534   11.186   47.746   17.518   23.748   14.536   48.668   14.568   34.854   13.220 13.81446 19.67211 
1 1 1   -5  -47   12 o   28.229   10.885   12.731   9.9617   11.768   15.780   13.369   12.845   28.067   12.420   28.593   11.885 -0.5256481 17.19073 
1 1 1   -5  -47   13 o   15.421   7.5084 -10.2353   8.5221   4.1235   13.860 -18.9635   10.806   24.313   11.116   15.552   7.7358 8.760991 13.54254 
1 1 1   -5  -47   14 o   17.922   8.6571  -8.8258   10.757  -8.8258   10.757   0.0000   0.0000   17.922   8.6571  ?   ?  0.000000 8.657078 
1 1 1   -5  -47   15 o   20.936   10.023  -5.2299   13.693  -5.2299   13.693   0.0000   0.0000   20.936   10.023  ?   ?  0.000000 10.02313 
1 1 1   -5  -46    1 o   52.551   16.471   50.769   22.068   50.769   22.068   0.0000   0.0000   52.551   16.471  ?   ?  0.000000 16.47074 
1 1 1   -5  -46    2 o   17.439   7.9705  -2.8735   7.1186  -0.4612   10.510  -4.9179   9.6758   22.255   9.9734   19.456   9.0345 2.799278 13.45701 
1 1 1   -5  -46    3 o   29.059   10.293   11.396   8.5778   15.346   12.676   8.0585   11.651   32.668   12.355   27.620   11.385 5.047869 16.80082 
1 1 1   -5  -46    4 o   37.065   10.545   19.877   9.3860   15.941   14.714   22.577   12.188   33.130   13.096   38.202   12.273 -5.072239 17.94756 
1 1 1   -5  -46    5 o   32.623   13.625   14.652   17.000   14.652   17.000   0.0000   0.0000   32.623   13.625  ?   ?  0.000000 13.62545 
1 1 1   -5  -46    6 o   26.069   11.579   3.3352   13.842   3.3352   13.842   0.0000   0.0000   26.069   11.579  ?   ?  0.000000 11.57935 
1 1 1   -5  -46    7 f   28.429   10.686   10.894   9.4495  -4.3222   16.238   18.686   11.620   24.597   11.515   34.707   12.003 -10.11011 16.63309 
1 1 1   -5  -46    8 o   28.578   11.662   10.317   12.068   0.0000   0.0000   10.317   12.068  ?   ?    28.578   11.662 0.000000 11.66160 
1 1 1   -5  -46    9 o   22.412   10.124  -0.0000   11.076   0.0000   0.0000  -0.0000   11.076  ?   ?    22.412   10.124 0.000000 10.12391 
1 1 1   -5  -46   10 o   27.691   11.570   9.3372   12.266   0.0000   0.0000   9.3372   12.266  ?   ?    27.691   11.570 0.000000 11.57034 
1 1 1   -5  -46   11 o   29.357   10.934   12.836   9.8456  -4.9560   15.814   24.097   12.581   23.471   11.103   37.592   12.494 -14.12094 16.71488 
1 1 1   -5  -46   12 o   19.733   8.9596  -0.8395   8.8094  -3.4962   14.073   0.8724   11.297   22.640   10.637   22.472   10.180 0.1678143 14.72374 
1 1 1   -5  -46   13 o   29.575   11.016   13.768   9.9946   22.651   15.551   7.5164   13.046   34.340   13.497   26.191   11.451 8.149519 17.70020 
1 1 1   -5  -46   14 o   54.251   10.215   44.673   12.238   53.264   18.578   38.088   16.266   51.221   14.918   43.434   14.196 7.787163 20.59325 
1 1 1   -5  -46   15 o   24.224   10.796   5.1124   12.135   5.1124   12.135   0.0000   0.0000   24.224   10.796  ?   ?  0.000000 10.79573 
1 1 1   -5  -46   16 o   27.509   12.224   11.336   15.445   11.336   15.445   0.0000   0.0000   27.509   12.224  ?   ?  0.000000 12.22439 
1 1 1   -5  -46   17 o   24.956   11.431   5.7125   14.748   5.7125   14.748   0.0000   0.0000   24.956   11.431  ?   ?  0.000000 11.43086 
1 1 1   -5  -45    2 o   55.098   8.0056   38.985   9.8162   42.975   13.844   34.951   13.921   55.105   11.337   48.505   12.456 6.600380 16.84266 
1 1 1   -5  -45    3 o   40.898   10.313   23.344   9.6654   29.810   14.928   18.677   12.683   43.606   13.528   35.685   12.527 7.921017 18.43740 
1 1 1   -5  -45    4 o   47.943   14.320   37.364   16.941   37.364   16.941   0.0000   0.0000   47.943   14.320  ?   ?  0.000000 14.32021 
1 1 1   -5  -45    5 f   47.172   10.073   30.777   10.562   40.906   16.615   23.908   13.683   50.626   13.896   39.268   13.029 11.35784 19.04875 
1 1 1   -5  -45    7 o   21.076   9.9820  -8.8845   12.853  -8.8845   12.853   0.0000   0.0000   21.076   9.9820  ?   ?  0.000000 9.981997 
1 1 1   -5  -45    8 f   41.282   10.760   24.691   10.286   32.542   15.830   18.955   13.531   44.220   13.962   35.152   12.866 9.068314 18.98631 
1 1 1   -5  -45    9 o   30.636   10.954   13.183   9.7350   4.7562   16.605   17.596   12.017   28.235   12.603   34.145   12.174 -5.909609 17.52268 
1 1 1   -5  -45   10 o   15.589   7.5258 -10.0430   8.1006   2.3981   13.268 -17.4361   10.228   25.357   11.295   15.979   7.8712 9.377176 13.76731 
1 1 1   -5  -45   11 f   39.760   13.101   26.107   13.841   0.0000   0.0000   26.107   13.841  ?   ?    39.760   13.101 0.000000 13.10079 
1 1 1   -5  -45   12 o   34.627   11.274   18.321   10.263   34.135   15.998   7.2595   13.380   44.058   14.051   27.369   11.783 16.68822 18.33758 
1 1 1   -5  -45   13 o   21.472   9.4938   1.2150   9.2010 -13.2754   14.571   10.825   11.866   20.707   10.020   28.589   11.602 -7.882648 15.32971 
1 1 1   -5  -45   14 o   31.904   11.193   15.777   10.125   24.291   15.657   9.6578   13.274   36.510   13.748   28.044   11.894 8.466156 18.17956 
1 1 1   -5  -45   15 o   63.960   8.9647   57.315   12.784   60.018   19.246   55.180   17.102   56.870   14.667   56.570   13.396 0.2996483 19.86374 
1 1 1   -5  -45   16 o   31.682   13.302   18.005   16.332   18.005   16.332   0.0000   0.0000   31.682   13.302  ?   ?  0.000000 13.30221 
1 1 1   -5  -45   17 o   34.569   13.119   23.198   14.319   23.198   14.319   0.0000   0.0000   34.569   13.119  ?   ?  0.000000 13.11862 
1 1 1   -5  -45   18 o   30.599   12.535   17.290   14.011   17.290   14.011   0.0000   0.0000   30.599   12.535  ?   ?  0.000000 12.53491 
1 1 1   -5  -44    3 o   55.938   8.6032   40.185   10.679   38.168   15.740   41.906   14.538   50.761   13.350   54.554   11.955 -3.792675 17.92080 
1 1 1   -5  -44    4 o   70.526   8.1876   63.062   12.992   73.073   20.803   56.662   16.634   70.917   13.284   63.695   11.827 7.222218 17.78641 
1 1 1   -5  -44    5 o   35.178   12.422   17.309   12.484   0.0000   0.0000   17.309   12.484  ?   ?    35.178   12.422 0.000000 12.42178 
1 1 1   -5  -44    6 o   30.083   10.689   11.730   9.2559   27.976   14.737   1.1468   11.895   42.846   13.464   24.638   10.848 18.20787 17.29054 
1 1 1   -5  -44    7 o   34.195   11.078   16.339   9.9168   44.628   15.728  -2.3290   12.777   55.007   12.725   23.722   10.779 31.28514 16.67672 
1 1 1   -5  -44    8 o   43.912   14.439   31.249   16.816   31.249   16.816   0.0000   0.0000   43.912   14.439  ?   ?  0.000000 14.43897 
1 1 1   -5  -44    9 o   17.865   8.3221  -5.2908   8.3117 -12.9834   13.332  -0.4002   10.630   20.457   9.8193   22.567   10.078 -2.109646 14.07043 
1 1 1   -5  -44   10 o   21.277   9.3256   0.7121   8.6989 -10.2926   13.713   8.1218   11.253   21.476   10.212   27.675   11.273 -6.198828 15.21035 
1 1 1   -5  -44   11 o   30.250   10.884   12.516   9.6274   15.576   14.858   10.301   12.640   33.159   13.143   29.461   11.967 3.698793 17.77489 
1 1 1   -5  -44   12 o   75.875   11.385   83.192   19.193   0.0000   0.0000   83.192   19.193  ?   ?    75.875   11.385 0.000000 11.38524 
1 1 1   -5  -44   13 o   60.240   9.6854   50.071   12.922   59.589   18.805   41.557   17.786   60.658   13.831   48.809   14.695 11.84923 20.18056 
1 1 1   -5  -44   14 o   17.320   8.2859  -9.0788   9.3206  -9.6184   13.604  -8.6013   12.796   21.193   10.104   20.835   9.8946 0.3583412 14.14155 
1 1 1   -5  -44   15 o   47.204   11.109   33.326   11.819   31.532   17.323   34.888   16.167   41.420   14.632   44.502   14.118 -3.081966 20.33232 
1 1 1   -5  -44   16 o   32.053   11.666   15.865   11.103   33.766   15.572  -2.6468   15.835   43.573   13.859   24.492   11.435 19.08065 17.96739 
1 1 1   -5  -44   17 o   22.451   10.053   1.3000   10.655  -2.4682   14.789   5.3663   15.363   23.677   11.053   26.767   12.022 -3.089804 16.33078 
1 1 1   -5  -44   18 o   41.214   14.686   34.858   17.486   34.858   17.486   0.0000   0.0000   41.214   14.686  ?   ?  0.000000 14.68634 
1 1 1   -5  -44   19 o   27.754   12.282   10.047   15.428   10.047   15.428   0.0000   0.0000   27.754   12.282  ?   ?  0.000000 12.28153 
1 1 1   -5  -43    1 o   12.570   6.2526 -16.6973   7.0625 -16.6973   7.0625   0.0000   0.0000   12.570   6.2526  ?   ?  0.000000 6.252650 
1 1 1   -5  -43    2 o   26.630   10.843   5.5868   10.406   0.0000   0.0000   5.5868   10.406  ?   ?    26.630   10.843 0.000000 10.84282 
1 1 1   -5  -43    3 o   72.718   10.429   68.906   16.888   0.0000   0.0000   68.906   16.888  ?   ?    72.718   10.429 0.000000 10.42850 
1 1 1   -5  -43    4 o   18.204   8.6105  -9.0299   9.5048   0.0000   0.0000  -9.0299   9.5048  ?   ?    18.204   8.6105 0.000000 8.610518 
1 1 1   -5  -43    5 o   31.210   10.463   12.479   8.8191   23.048   12.938   3.3049   12.053   40.512   12.598   26.387   11.268 14.12413 16.90205 
1 1 1   -5  -43    6 o   36.131   10.889   17.647   9.7627   10.541   15.429   22.392   12.608   32.255   13.177   39.902   12.441 -7.647175 18.12179 
1 1 1   -5  -43    7 o   39.469   10.857   21.303   10.130   20.845   15.907   21.615   13.138   38.397   13.966   39.032   12.758 -0.6348495 18.91598 
1 1 1   -5  -43    8 o   48.093   10.701   31.464   11.494   32.691   17.001   30.431   15.598   46.178   14.455   45.050   13.802 1.127758 19.98600 
1 1 1   -5  -43    9 o   29.191   12.422   6.3294   14.559   6.3294   14.559   0.0000   0.0000   29.191   12.422  ?   ?  0.000000 12.42176 
1 1 1   -5  -43   10 o   17.252   8.2815 -11.0724   9.4865 -17.6655   13.356  -4.3601   13.476   19.492   9.4700   23.655   10.869 -4.162779 14.41581 
1 1 1   -5  -43   11 o   38.123   11.933   21.043   11.587   25.606   15.772   15.692   17.080   40.643   13.987   34.578   13.960 6.065052 19.76127 
1 1 1   -5  -43   12 o   24.867   10.641   3.5809   10.789  -4.1537   14.841   12.251   15.713   24.533   11.321   32.116   13.228 -7.582750 17.41085 
1 1 1   -5  -43   14 o   22.148   10.628 -13.0327   15.592   0.0000   0.0000 -13.0327   15.592  ?   ?    22.148   10.628 0.000000 10.62770 
1 1 1   -5  -43   15 o   33.787   11.638   16.924   10.920   31.788   16.252   4.6910   14.744   43.249   14.193   27.342   12.057 15.90696 18.62271 
1 1 1   -5  -43   16 o   30.125   11.757   12.366   11.730   1.4365   15.994   25.086   17.254   26.502   12.048   38.044   14.409 -11.54241 18.78241 
1 1 1   -5  -43   17 o   24.544   10.604   4.1326   10.915   9.1807   14.423  -2.6316   16.696   28.861   12.325   25.343   11.802 3.517700 17.06444 
1 1 1   -5  -43   18 o   25.159   9.8323   7.6134   8.2131   19.993   15.373   2.6683   9.7159   34.583   13.470   22.753   9.9164 11.83058 16.72653 
1 1 1   -5  -43   19 o   25.805   11.706   2.9529   14.998   2.9529   14.998   0.0000   0.0000   25.805   11.706  ?   ?  0.000000 11.70639 
1 1 1   -5  -43   20 o   28.261   12.474   9.4377   15.819   9.4377   15.819   0.0000   0.0000   28.261   12.474  ?   ?  0.000000 12.47420 
1 1 1   -5  -42    1 o   44.634   13.035   27.130   14.167   27.130   14.167   0.0000   0.0000   44.634   13.035  ?   ?  0.000000 13.03474 
1 1 1   -5  -42    2 o   60.088   8.4862   44.757   11.365   28.252   16.081   61.225   16.063   45.129   14.047   69.202   10.451 -24.07227 17.50833 
1 1 1   -5  -42    3 o   63.600   12.028   53.663   16.895   0.0000   0.0000   53.663   16.895  ?   ?    63.600   12.028 0.000000 12.02843 
1 1 1   -5  -42    4 o   21.088   9.6350  -4.9317   10.391   0.0000   0.0000  -4.9317   10.391  ?   ?    21.088   9.6350 0.000000 9.635020 
1 1 1   -5  -42    5 o   39.004   10.698   20.049   9.8515   20.728   13.825   19.349   14.042   39.297   13.098   38.275   13.196 1.021984 18.59318 
1 1 1   -5  -42    6 o   22.466   9.5623   1.4950   8.6314   14.535   11.455 -15.6367   13.129   33.989   11.907   20.275   9.7350 13.71472 15.38014 
1 1 1   -5  -42    7 o   32.467   11.671   12.888   11.067   0.4321   15.490   25.877   15.818   27.937   12.337   42.825   13.999 -14.88898 18.65960 
1 1 1   -5  -42    8 o   36.913   11.853   18.265   11.369   19.490   15.678   16.905   16.512   38.207   13.870   36.753   14.054 1.454166 19.74509 
1 1 1   -5  -42    9 o   62.000   14.066   55.345   19.532   0.0000   0.0000   55.345   19.532  ?   ?    62.000   14.066 0.000000 14.06640 
1 1 1   -5  -42   10 o   70.320   13.113   69.391   20.361   69.391   20.361   0.0000   0.0000   70.320   13.113  ?   ?  0.000000 13.11253 
1 1 1   -5  -42   11 o   30.428   12.769   7.5884   15.036   7.5884   15.036   0.0000   0.0000   30.428   12.769  ?   ?  0.000000 12.76862 
1 1 1   -5  -42   12 o   75.429   8.7294   72.597   14.816   71.671   20.797   73.552   21.114   70.489   13.359   71.392   13.392 -0.9026566 18.91599 
1 1 1   -5  -42   13 o   35.808   12.071   18.016   11.737   16.385   16.063   19.883   17.192   35.119   13.743   37.324   14.323 -2.204544 19.84993 
1 1 1   -5  -42   14 o   87.487   11.202  105.428   21.951   0.0000   0.0000  105.428   21.951  ?   ?    87.487   11.202 0.000000 11.20168 
1 1 1   -5  -42   15 o   47.540   15.271   38.029   18.870   0.0000   0.0000   38.029   18.870  ?   ?    47.540   15.271 0.000000 15.27084 
1 1 1   -5  -42   16 o   39.390   12.123   23.343   12.015   37.942   16.385   6.3600   17.673   48.487   13.977   29.840   13.177 18.64678 19.20924 
1 1 1   -5  -42   17 o   36.051   11.040   19.016   9.9800   18.444   16.343   19.355   12.603   34.866   13.795   35.629   12.489 -0.7631416 18.60867 
1 1 1   -5  -42   18 o   24.959   9.8845   6.8646   8.3975   30.559   15.228  -3.4901   10.067   42.710   13.718   20.311   9.3550 22.39876 16.60420 
1 1 1   -5  -42   19 o   24.328   9.7761   6.2602   8.3346   21.213   12.364  -6.1943   11.284   36.528   12.388   20.297   9.5330 16.23096 15.63162 
1 1 1   -5  -42   20 o   28.034   12.168   7.7888   14.506   7.7888   14.506   0.0000   0.0000   28.034   12.168  ?   ?  0.000000 12.16847 
1 1 1   -5  -42   21 o   36.451   13.866   24.086   16.021   24.086   16.021   0.0000   0.0000   36.451   13.866  ?   ?  0.000000 13.86598 
1 1 1   -5  -42   22 o   25.304   10.999   5.9567   11.886   5.9567   11.886   0.0000   0.0000   25.304   10.999  ?   ?  0.000000 10.99881 
1 1 1   -5  -41    1 o   68.259   12.388   60.486   18.672   60.486   18.672   0.0000   0.0000   68.259   12.388  ?   ?  0.000000 12.38837 
1 1 1   -5  -41    2 o   34.346   12.443   13.584   12.610   0.0000   0.0000   13.584   12.610  ?   ?    34.346   12.443 0.000000 12.44262 
1 1 1   -5  -41    3 o   23.139   9.6427   2.3033   8.4863   10.456   11.921  -6.0736   12.084   31.689   11.982   22.702   10.379 8.987570 15.85253 
1 1 1   -5  -41    4 o   37.781   11.081   18.356   10.218   22.784   13.465   12.344   15.691   41.618   12.837   34.846   13.598 6.771935 18.70059 
1 1 1   -5  -41    5 o   31.422   13.031   6.6300   15.392   0.0000   0.0000   6.6300   15.392  ?   ?    31.422   13.031 0.000000 13.03150 
1 1 1   -5  -41    6 o   48.150   10.771   30.022   11.591   19.143   15.453   44.019   17.528   38.919   13.813   56.859   13.625 -17.94027 19.40187 
1 1 1   -5  -41    7 o   25.827   10.618   4.1577   10.099  -0.0002   12.866   10.831   16.299   25.993   11.368   34.005   13.669 -8.012432 17.77861 
1 1 1   -5  -41    8 o   51.486   11.107   34.705   12.724   34.195   17.793   35.238   18.203   49.210   14.671   49.851   14.833 -0.6414909 20.86249 
1 1 1   -5  -41    9 o   52.621   10.806   36.133   12.599   42.671   17.501   29.101   18.152   55.314   13.837   45.396   15.005 9.918816 20.41089 
1 1 1   -5  -41   10 f   56.618   10.540   41.657   13.177   30.185   18.364   53.835   18.919   45.847   15.089   62.248   13.636 -16.40049 20.33789 
1 1 1   -5  -41   11 o   74.188   12.811   74.941   21.000   74.941   21.000   0.0000   0.0000   74.188   12.811  ?   ?  0.000000 12.81060 
1 1 1   -5  -41   12 o   43.506   14.362   27.291   16.632   27.291   16.632   0.0000   0.0000   43.506   14.362  ?   ?  0.000000 14.36229 
1 1 1   -5  -41   13 o   90.260   7.6781  100.415   15.737  108.943   23.040   92.959   21.544   90.478   11.358   83.284   11.598 7.194221 16.23351 
1 1 1   -5  -41   14 o   33.651   12.155   14.679   12.023  -7.1864   16.614   38.721   17.421   25.565   11.860   50.825   14.335 -25.25998 18.60498 
1 1 1   -5  -41   15 o   73.291   8.9796   68.980   14.772   59.434   20.434   79.431   21.381   62.798   14.489   74.721   12.951 -11.92282 19.43333 
1 1 1   -5  -41   16 o   22.911   10.128   0.0000   10.467   0.0000   0.0000   0.0000   10.467  ?   ?    22.911   10.128 0.000000 10.12827 
1 1 1   -5  -41   17 o   25.799   10.199   6.8387   8.9251   4.6287   15.153   8.0125   11.044   28.336   12.366   27.850   11.232 0.4861221 16.70570 
1 1 1   -5  -41   18 o   32.727   10.596   14.958   9.0741   27.117   16.215   9.4137   10.949   40.949   14.178   28.508   11.288 12.44122 18.12259 
1 1 1   -5  -41   19 o   21.155   9.2574   0.8858   8.5416  -5.6678   13.996   4.7752   10.782   23.061   10.761   25.245   10.714 -2.184216 15.18557 
1 1 1   -5  -41   20 o   22.847   9.4440   4.3458   8.0471   5.2475   11.649   3.5229   11.129   25.840   11.057   24.582   10.664 1.257618 15.36156 
1 1 1   -5  -41   21 o   16.489   7.6224  -3.5691   6.7728  -7.2291   13.098  -2.2333   7.9128   21.508   10.154   18.568   8.4544 2.940434 13.21259 
1 1 1   -5  -41   22 o   31.371   12.973   14.119   15.193   14.119   15.193   0.0000   0.0000   31.371   12.973  ?   ?  0.000000 12.97267 
1 1 1   -5  -41   23 o   28.625   12.330   9.8383   14.669   9.8383   14.669   0.0000   0.0000   28.625   12.330  ?   ?  0.000000 12.33013 
1 1 1   -5  -40    1 o   57.825   12.565   43.047   16.180   43.047   16.180   0.0000   0.0000   57.825   12.565  ?   ?  0.000000 12.56540 
1 1 1   -5  -40    2 o   52.748   13.089   36.267   15.752   36.267   15.752   0.0000   0.0000   52.748   13.089  ?   ?  0.000000 13.08884 
1 1 1   -5  -40    3 o   26.017   9.9514   6.0842   8.2808   1.5627   12.604   9.5181   10.984   27.013   11.528   30.759   11.530 -3.746536 16.30441 
1 1 1   -5  -40    4 o   19.656   8.7056  -1.9619   7.7687   3.9551   11.904  -6.3516   10.253   27.694   11.470   20.659   9.4881 7.034641 14.88607 
1 1 1   -5  -40    5 o   70.061   8.3115   59.382   13.089   69.652   17.696   46.972   19.451   74.790   10.619   59.236   14.454 15.55441 17.93555 
1 1 1   -5  -40    6 o   55.785   14.475   41.919   18.669   0.0000   0.0000   41.919   18.669  ?   ?    55.785   14.475 0.000000 14.47519 
1 1 1   -5  -40    7 o   37.804   14.287   15.862   16.943   0.0000   0.0000   15.862   16.943  ?   ?    37.804   14.287 0.000000 14.28732 
1 1 1   -5  -40    8 o   33.193   11.462   13.089   10.595   14.811   13.568   10.397   16.961   35.676   12.909   34.602   13.932 1.074440 18.99314 
1 1 1   -5  -40    9 o   38.088   12.119   18.567   11.907   14.562   16.456   22.968   17.249   36.571   14.018   42.115   14.621 -5.543373 20.25537 
1 1 1   -5  -40   10 o   33.277   11.937   12.954   11.572   23.136   15.670   0.7413   17.162   41.854   13.945   29.920   13.107 11.93378 19.13737 
1 1 1   -5  -40   11 o   56.297   10.631   40.746   13.218   46.775   18.373   34.278   19.030   58.320   13.934   49.246   15.273 9.074223 20.67430 
1 1 1   -5  -40   12 o   27.952   10.976   7.1512   10.275  -4.7280   15.503   16.458   13.722   26.207   11.894   36.328   13.003 -10.12079 17.62225 
1 1 1   -5  -40   13 o   34.756   13.691   13.032   16.032   13.032   16.032   0.0000   0.0000   34.756   13.691  ?   ?  0.000000 13.69097 
1 1 1   -5  -40   14 o   63.156   9.9226   51.199   13.893   43.462   19.029   60.030   20.331   54.586   14.826   65.241   14.012 -10.65453 20.39984 
1 1 1   -5  -40   15 o   37.380   10.878   18.691   9.8820   10.648   16.416   23.262   12.375   33.134   13.570   41.055   12.234 -7.921112 18.27075 
1 1 1   -5  -40   16 o   60.554   8.7459   46.545   11.789   47.970   18.715   45.608   15.180   57.060   14.329   57.693   11.874 -0.6331062 18.60944 
1 1 1   -5  -40   17 o   56.227   11.833   43.820   14.768   0.0000   0.0000   43.820   14.768  ?   ?    56.227   11.833 0.000000 11.83256 
1 1 1   -5  -40   18 o   31.914   10.420   13.602   8.7649   27.010   15.719   7.5530   10.559   42.155   13.964   27.537   11.025 14.61800 17.79181 
1 1 1   -5  -40   19 o   24.326   9.9677   4.8487   8.8624   7.8650   14.331   2.9810   11.277   29.515   12.431   25.041   10.799 4.473751 16.46631 
1 1 1   -5  -40   20 o   15.574   7.3979  -7.1718   7.1616  -3.7401   10.310 -10.3717   9.9555   20.753   9.5251   17.876   8.5552 2.876966 12.80306 
1 1 1   -5  -40   21 o   19.111   9.2790 -15.5922   12.766 -15.5922   12.766   0.0000   0.0000   19.111   9.2790  ?   ?  0.000000 9.278965 
1 1 1   -5  -40   22 o   47.642   9.6653   31.508   10.195   50.142   16.931   20.909   12.769   56.155   13.349   36.504   12.584 19.65120 18.34536 
1 1 1   -5  -40   23 o   22.935   10.658  -3.8615   13.503  -3.8615   13.503   0.0000   0.0000   22.935   10.658  ?   ?  0.000000 10.65790 
1 1 1   -5  -39    1 o   81.057   7.2876   77.599   13.397   69.091   19.533   85.156   18.410   74.694   11.799   84.009   9.7395 -9.314919 15.29936 
1 1 1   -5  -39    2 o   78.718   11.076   76.023   19.436   76.023   19.436   0.0000   0.0000   78.718   11.076  ?   ?  0.000000 11.07650 
1 1 1   -5  -39    3 o   87.473   10.735   93.352   21.075   93.352   21.075   0.0000   0.0000   87.473   10.735  ?   ?  0.000000 10.73479 
1 1 1   -5  -39    4 o   76.235   7.3706   68.864   12.721   73.044   19.031   65.488   17.103   77.026   11.097   73.127   10.503 3.899696 15.27971 
1 1 1   -5  -39    5 o   43.598   10.051   23.675   9.8404   13.526   14.567   32.194   13.346   35.914   13.314   50.438   11.760 -14.52383 17.76373 
1 1 1   -5  -39    6 o  120.535   7.1475  171.331   19.661  143.621   27.399  200.749   28.230  108.122   11.217  129.089   9.6085 -20.96663 14.76954 
1 1 1   -5  -39    7 o   45.511   15.185   26.272   18.581   0.0000   0.0000   26.272   18.581  ?   ?    45.511   15.185 0.000000 15.18526 
1 1 1   -5  -39    8 o   43.559   15.091   23.568   18.372   0.0000   0.0000   23.568   18.372  ?   ?    43.559   15.091 0.000000 15.09091 
1 1 1   -5  -39    9 o   31.323   11.700   10.026   11.291  -2.4348   14.647   28.271   17.724   26.985   11.953   46.467   14.786 -19.48215 19.01327 
1 1 1   -5  -39   10 o   85.048   8.0484   86.963   15.505   82.470   20.910   92.450   23.109   80.842   11.616   85.304   12.161 -4.462112 16.81752 
1 1 1   -5  -39   11 o   16.397   8.0602 -20.4297   10.544 -28.6329   14.091  -9.9926   15.894   18.534   9.1501   25.146   11.643 -6.611782 14.80811 
1 1 1   -5  -39   12 o   74.877   8.9640   68.753   15.081   63.787   20.928   74.117   21.753   69.259   13.667   75.193   13.095 -5.933693 18.92742 
1 1 1   -5  -39   13 o   93.336   7.9817  105.416   16.915  103.113   23.644  107.830   24.208   89.631   11.793   91.681   11.791 -2.050011 16.67599 
1 1 1   -5  -39   14 o   51.843   14.772   37.755   18.404   37.755   18.404   0.0000   0.0000   51.843   14.772  ?   ?  0.000000 14.77171 
1 1 1   -5  -39   15 o   48.288   9.5601   29.751   10.208   25.159   15.171   33.551   13.799   42.868   13.685   49.952   12.165 -7.083435 18.31024 
1 1 1   -5  -39   16 f   39.611   10.450   20.627   9.6249   18.419   14.309   22.452   13.007   37.603   13.297   40.658   12.630 -3.054642 18.33926 
1 1 1   -5  -39   17 o   72.677   7.4795   64.742   12.284   60.740   17.772   68.403   16.997   67.177   11.980   72.549   10.527 -5.371994 15.94796 
1 1 1   -5  -39   18 o   53.504   11.069   38.449   13.129   0.0000   0.0000   38.449   13.129  ?   ?    53.504   11.069 0.000000 11.06920 
1 1 1   -5  -39   19 o   25.440   10.882   2.9381   11.277   0.0000   0.0000   2.9381   11.277  ?   ?    25.440   10.882 0.000000 10.88194 
1 1 1   -5  -39   20 o   78.300   12.492   86.592   21.670   86.592   21.670   0.0000   0.0000   78.300   12.492  ?   ?  0.000000 12.49187 
1 1 1   -5  -39   21 o   37.794   10.929   20.113   10.004   12.044   15.796   25.516   12.926   32.299   13.279   41.475   12.536 -9.175781 18.26171 
1 1 1   -5  -39   22 o   31.575   10.882   13.734   9.5475   11.241   15.189   15.363   12.276   31.239   12.949   33.095   12.230 -1.855997 17.81213 
1 1 1   -5  -39   24 o   28.973   11.888   10.058   12.629   10.058   12.629   0.0000   0.0000   28.973   11.888  ?   ?  0.000000 11.88836 
1 1 1   -5  -39   25 o   20.412   9.7935 -11.1410   13.230 -11.1410   13.230   0.0000   0.0000   20.412   9.7935  ?   ?  0.000000 9.793547 
1 1 1   -5  -38    1 o   42.574   13.104   22.126   14.039   0.0000   0.0000   22.126   14.039  ?   ?    42.574   13.104 0.000000 13.10384 
1 1 1   -5  -38    2 o  211.992   7.4138  525.162   35.974  494.283   51.973  553.564   49.844  203.183   11.201  215.908   10.098 -12.72490 15.08142 
1 1 1   -5  -38    3 o   53.226   9.0681   34.231   10.668   19.165   15.967   46.382   14.339   40.846   14.072   61.694   10.515 -20.84817 17.56704 
1 1 1   -5  -38    4 o  131.013   9.9962  204.702   29.796  204.702   29.796   0.0000   0.0000  131.013   9.9962  ?   ?  0.000000 9.996231 
1 1 1   -5  -38    5 o   25.440   10.102   4.4160   8.7919   18.795   13.273  -6.8262   11.736   39.615   12.815   22.482   10.260 17.13326 16.41560 
1 1 1   -5  -38    6 o   29.520   10.631   9.0027   9.1876   4.5702   13.742   12.585   12.355   30.082   12.379   34.348   12.333 -4.266373 17.47361 
1 1 1   -5  -38    7 o  127.152   7.0960  189.603   20.602  187.076   28.717  192.282   29.574  124.861   10.119  126.503   10.287 -1.641869 14.42944 
1 1 1   -5  -38    9 o  116.827   10.732  165.727   28.421   0.0000   0.0000  165.727   28.421  ?   ?   116.827   10.732 0.000000 10.73166 
1 1 1   -5  -38   10 o   66.535   9.3110   53.745   13.814   57.220   18.262   49.099   21.118   67.399   12.272   61.033   15.161 6.365940 19.50534 
1 1 1   -5  -38   11 o   24.795   10.135   3.3346   9.1337   7.2882   10.658  -7.6010   17.725   28.994   11.237   27.896   12.683 1.098558 16.94488 
1 1 1   -5  -38   12 o   62.889   10.429   49.160   14.509   46.292   20.109   52.273   20.953   58.871   14.892   62.659   14.821 -3.787792 21.01026 
1 1 1   -5  -38   13 o   27.188   10.560   6.3995   9.4277 -19.4786   16.126   19.838   11.621   22.690   10.867   39.492   11.875 -16.80137 16.09697 
1 1 1   -5  -38   14 o   93.961   7.0713  105.137   15.120   92.651   22.140  116.050   20.698   85.554   11.586   97.396   9.3863 -11.84164 14.91106 
1 1 1   -5  -38   15 o   76.483   12.776   76.332   21.611   76.332   21.611   0.0000   0.0000   76.483   12.776  ?   ?  0.000000 12.77605 
1 1 1   -5  -38   16 o   79.539   12.222   82.355   21.574   82.355   21.574   0.0000   0.0000   79.539   12.222  ?   ?  0.000000 12.22202 
1 1 1   -5  -38   17 o   46.231   9.7939   27.384   10.056   19.089   14.675   34.728   13.808   38.485   13.478   51.024   12.007 -12.53855 18.05013 
1 1 1   -5  -38   18 o   96.897   6.9299  113.115   15.292  107.511   23.591  117.175   20.082   90.655   11.618   96.929   9.1459 -6.273911 14.78629 
1 1 1   -5  -38   20 o  101.027   9.4763  130.035   21.691   0.0000   0.0000  130.035   21.691  ?   ?   101.027   9.4763 0.000000 9.476309 
1 1 1   -5  -38   21 o   25.289   10.188   5.4887   9.0751   6.8119   14.677   4.6697   11.547   29.795   12.566   26.617   11.181 3.177923 16.81983 
1 1 1   -5  -38   22 o   49.081   12.834   35.340   14.601   0.0000   0.0000   35.340   14.601  ?   ?    49.081   12.834 0.000000 12.83396 
1 1 1   -5  -38   23 o   14.853   7.2337 -12.2327   7.9227  -8.8306   13.551 -13.9996   9.7657   22.029   10.378   16.619   8.0794 5.410627 13.15187 
1 1 1   -5  -38   24 o   28.877   9.8871   11.104   7.8783  -5.6413   12.634   21.759   10.078   22.086   10.279   38.910   10.877 -16.82383 14.96580 
1 1 1   -5  -38   25 o   42.917   14.351   31.394   16.594   31.394   16.594   0.0000   0.0000   42.917   14.351  ?   ?  0.000000 14.35106 
1 1 1   -5  -38   26 o   30.427   12.751   11.551   14.963   11.551   14.963   0.0000   0.0000   30.427   12.751  ?   ?  0.000000 12.75114 
1 1 1   -5  -37    1 o  167.895   6.8668  327.592   26.374  333.143   39.011  322.918   35.793  167.951   10.180  165.676   9.4633 2.274475 13.89926 
1 1 1   -5  -37    2 o   59.342   8.8555   42.041   11.679   22.570   16.801   60.247   16.246   43.812   14.434   70.836   10.306 -27.02391 17.73552 
1 1 1   -5  -37    3 f   74.266   7.5080   64.804   12.607   62.159   18.767   66.979   17.019   71.444   11.875   74.770   10.194 -3.326439 15.65065 
1 1 1   -5  -37    4 o   97.871   7.2454  111.979   16.141  108.123   23.821  115.252   21.946   94.907   11.162   98.500   9.8511 -3.593437 14.88742 
1 1 1   -5  -37    5 o   77.069   11.475   72.007   19.657   72.007   19.657   0.0000   0.0000   77.069   11.475  ?   ?  0.000000 11.47525 
1 1 1   -5  -37    6 o   68.625   12.129   57.804   18.384   57.804   18.384   0.0000   0.0000   68.625   12.129  ?   ?  0.000000 12.12948 
1 1 1   -5  -37    7 o   72.948   7.7954   62.816   12.834   61.958   18.907   63.550   17.478   71.081   12.032   72.427   10.861 -1.346443 16.20899 
1 1 1   -5  -37    8 o   62.250   9.6072   46.721   13.269   50.215   17.453   41.934   20.427   63.643   12.408   57.300   15.274 6.342991 19.67894 
1 1 1   -5  -37    9 o   53.149   9.6339   34.357   11.306   47.777   13.818   7.1751   19.665   62.807   9.9264   35.958   14.803 26.84904 17.82329 
1 1 1   -5  -37   10 o  105.303   11.178  134.280   26.571   0.0000   0.0000  134.280   26.571  ?   ?   105.303   11.178 0.000000 11.17765 
1 1 1   -5  -37   11 o   72.447   8.3495   62.587   13.614   63.200   19.161   61.963   19.345   71.343   12.151   70.509   12.422 0.8333282 17.37656 
1 1 1   -5  -37   12 o   52.875   9.5244   34.211   11.120   23.591   16.789   42.512   14.843   43.780   14.429   58.360   11.504 -14.58041 18.45316 
1 1 1   -5  -37   13 o   32.374   10.901   12.134   9.5726  -2.4282   14.474   23.455   12.762   27.054   11.937   43.070   12.310 -16.01571 17.14749 
1 1 1   -5  -37   14 o   19.689   8.9929  -5.2613   9.0426 -15.9747   15.756   0.0001   11.042   23.423   11.081   24.736   10.677 -1.312752 15.38795 
1 1 1   -5  -37   15 o   41.565   10.444   21.840   9.9376   21.556   17.413   21.977   12.102   41.899   14.681   41.483   12.028 0.4157028 18.97895 
1 1 1   -5  -37   16 o   79.980   12.314   81.802   21.855   81.802   21.855   0.0000   0.0000   79.980   12.314  ?   ?  0.000000 12.31420 
1 1 1   -5  -37   17 o  109.037   10.759  148.578   26.543  148.578   26.543   0.0000   0.0000  109.037   10.759  ?   ?  0.000000 10.75868 
1 1 1   -5  -37   18 o   92.971   10.522  108.683   22.032  108.683   22.032   0.0000   0.0000   92.971   10.522  ?   ?  0.000000 10.52220 
1 1 1   -5  -37   19 f   46.135   10.336   27.547   10.659   9.9983   16.878   39.190   13.748   33.776   13.788   54.694   11.338 -20.91813 17.85068 
1 1 1   -5  -37   20 o   60.581   11.825   48.836   15.833   0.0000   0.0000   48.836   15.833  ?   ?    60.581   11.825 0.000000 11.82538 
1 1 1   -5  -37   21 o   34.121   11.691   15.004   11.016   0.0000   0.0000   15.004   11.016  ?   ?    34.121   11.691 0.000000 11.69091 
1 1 1   -5  -37   22 o   19.218   8.6299  -2.2774   7.9141   14.417   11.327 -18.1993   11.062   33.449   11.830   17.226   8.4236 16.22313 14.52285 
1 1 1   -5  -37   23 o   27.677   10.504   8.5750   9.1817   4.5599   14.648   11.174   11.784   28.572   12.315   30.841   11.852 -2.268654 17.09167 
1 1 1   -5  -37   24 o   39.131   14.060   23.076   16.060   23.076   16.060   0.0000   0.0000   39.131   14.060  ?   ?  0.000000 14.05970 
1 1 1   -5  -37   25 o   14.999   7.2231  -9.3881   7.3505 -16.8157   10.661  -2.6579   10.148   16.826   8.2370   21.112   9.5978 -4.285656 12.64776 
1 1 1   -5  -37   26 o   34.695   12.798   17.968   13.431   17.968   13.431   0.0000   0.0000   34.695   12.798  ?   ?  0.000000 12.79805 
1 1 1   -5  -37   27 o   30.299   12.698   11.009   14.839   11.009   14.839   0.0000   0.0000   30.299   12.698  ?   ?  0.000000 12.69768 
1 1 1   -5  -36    1 o  118.605   6.6043  163.235   17.886  176.109   26.465  152.410   24.267  122.427   9.5040  113.881   9.3783 8.546829 13.35211 
1 1 1   -5  -36    2 f  101.785   6.7536  120.439   15.670  122.916   23.201  118.361   21.248  101.978   10.055  100.258   9.3527 1.719879 13.73226 
1 1 1   -5  -36    3 o   21.531   9.2862  -0.6697   8.3407  -6.2081   12.678   3.5565   11.075   24.013   10.841   27.350   11.167 -3.336992 15.56371 
1 1 1   -5  -36    4 o   58.660   9.1863   41.100   11.948   34.316   16.936   47.822   16.858   52.629   13.852   62.562   12.193 -9.932690 18.45361 
1 1 1   -5  -36    5 o   94.702   7.0058  104.520   15.102   93.451   22.232  114.002   20.578   88.363   11.229   98.351   9.2350 -9.987938 14.53835 
1 1 1   -5  -36    6 o   38.621   13.500   16.220   14.720   16.220   14.720   0.0000   0.0000   38.621   13.500  ?   ?  0.000000 13.50019 
1 1 1   -5  -36    7 o   81.042   11.193   78.940   20.239   78.940   20.239   0.0000   0.0000   81.042   11.193  ?   ?  0.000000 11.19258 
1 1 1   -5  -36    8 o   82.463   7.4345   79.681   13.904   71.126   20.346   87.176   19.044   76.538   11.989   85.600   9.8863 -9.062614 15.53947 
1 1 1   -5  -36    9 o  138.449   7.1150  223.370   22.506  240.634   31.233  204.724   32.460  142.773   9.5985  131.085   10.900 11.68851 14.52399 
1 1 1   -5  -36   10 o   83.281   8.3223   81.890   15.676   80.252   20.829   84.031   23.808   81.390   11.482   82.729   12.980 -1.338593 17.32981 
1 1 1   -5  -36   11 f   26.883   11.318   1.7322   11.873   0.0000   0.0000   1.7322   11.873  ?   ?    26.883   11.318 0.000000 11.31768 
1 1 1   -5  -36   12 f   99.982   9.6505  119.200   21.845   0.0000   0.0000  119.200   21.845  ?   ?    99.982   9.6505 0.000000 9.650454 
1 1 1   -5  -36   13 o   92.454   7.1341  100.383   15.004   84.566   22.161  113.769   20.386   82.992   11.996   97.708   9.2101 -14.71587 15.12362 
1 1 1   -5  -36   14 o   42.697   10.979   22.731   10.806   18.407   17.185   25.559   13.898   40.531   14.546   45.066   12.835 -4.534252 19.39928 
1 1 1   -5  -36   15 o  179.778   7.1259  379.539   29.310  383.692   42.637  375.819   40.358  178.315   10.477  176.869   9.9943 1.446609 14.47909 
1 1 1   -5  -36   16 o   89.454   7.3892   94.832   15.018   75.891   22.568  109.886   20.119   77.217   13.225   95.451   9.3129 -18.23326 16.17466 
1 1 1   -5  -36   17 o   40.742   14.415   19.936   16.819   19.936   16.819   0.0000   0.0000   40.742   14.415  ?   ?  0.000000 14.41531 
1 1 1   -5  -36   18 o  116.290   10.659  167.356   28.100  167.356   28.100   0.0000   0.0000  116.290   10.659  ?   ?  0.000000 10.65886 
1 1 1   -5  -36   19 o   83.727   7.5933   84.247   14.416   92.807   21.912   77.715   19.143   85.522   11.465   78.509   10.932 7.012596 15.84183 
1 1 1   -5  -36   20 o   36.467   12.648   16.517   12.907   0.0000   0.0000   16.517   12.907  ?   ?    36.467   12.648 0.000000 12.64821 
1 1 1   -5  -36   21 o   67.373   8.2881   55.884   12.531   54.548   19.134   56.888   16.582   63.087   13.629   66.105   11.351 -3.017883 17.73697 
1 1 1   -5  -36   22 o   25.000   10.357   3.7414   9.7089   0.0000   0.0000   3.7414   9.7089  ?   ?    25.000   10.357 0.000000 10.35729 
1 1 1   -5  -36   23 f   29.599   10.385   10.654   8.7154   8.9472   15.802   11.400   10.448   31.955   13.224   30.914   11.307 1.040506 17.39877 
1 1 1   -5  -36   24 o   41.230   10.166   22.735   9.5469   23.555   16.194   22.298   11.819   40.401   14.157   39.997   11.965 0.4047852 18.53604 
1 1 1   -5  -36   25 o   37.907   10.541   19.715   9.4918   38.072   16.143   10.015   11.734   50.387   13.643   29.866   11.729 20.52126 17.99162 
1 1 1   -5  -36   26 o   37.301   10.520   19.387   9.3825   32.051   16.058   12.823   11.561   45.160   14.034   31.440   11.819 13.71974 18.34840 
1 1 1   -5  -36   27 o   58.079   12.829   50.807   16.624   50.807   16.624   0.0000   0.0000   58.079   12.829  ?   ?  0.000000 12.82875 
1 1 1   -5  -36   28 o   17.948   8.6239 -10.9591   10.344 -10.9591   10.344   0.0000   0.0000   17.948   8.6239  ?   ?  0.000000 8.623942 
1 1 1   -5  -35    1 o   72.248   10.151   62.069   16.349   0.0000   0.0000   62.069   16.349  ?   ?    72.248   10.151 0.000000 10.15066 
1 1 1   -5  -35    2 o  113.690   6.6511  149.866   17.259  135.017   25.418  162.570   23.510  106.962   10.501  117.946   8.7574 -10.98382 13.67348 
1 1 1   -5  -35    3 o   96.605   6.7893  108.421   14.940  134.575   22.068   86.293   20.299  107.159   9.0684   85.249   10.616 21.90997 13.96215 
1 1 1   -5  -35    4 o  136.079   6.6459  214.566   20.669  226.839   30.247  203.816   28.310  139.144   9.5403  131.896   9.4250 7.247925 13.41073 
1 1 1   -5  -35    5 o  168.326   6.9066  328.397   26.594  332.201   39.041  325.104   36.326  168.223   10.171  166.643   9.5490 1.579880 13.95107 
1 1 1   -5  -35    6 o  133.198   9.3151  207.955   28.264   0.0000   0.0000  207.955   28.264  ?   ?   133.198   9.3151 0.000000 9.315070 
1 1 1   -5  -35    7 o   71.728   11.907   62.229   18.892   62.229   18.892   0.0000   0.0000   71.728   11.907  ?   ?  0.000000 11.90675 
1 1 1   -5  -35    8 o   97.722   10.358  113.244   22.851  113.244   22.851   0.0000   0.0000   97.722   10.358  ?   ?  0.000000 10.35777 
1 1 1   -5  -35    9 o   92.278   7.1857   99.350   15.081  102.391   21.980   96.645   20.731   92.780   10.519   90.205   10.204 2.574883 14.65530 
1 1 1   -5  -35   10 o   45.416   8.4452   24.786   8.4690   17.423   13.753   29.284   10.749   39.083   13.065   49.137   9.8851 -10.05344 16.38313 
1 1 1   -5  -35   11 o   51.246   9.0509   31.583   10.244   27.052   16.849   34.241   12.903   47.084   14.330   52.930   10.994 -5.846546 18.06098 
1 1 1   -5  -35   12 o   26.761   10.786   4.1432   10.177   0.0000   0.0000   4.1432   10.177  ?   ?    26.761   10.786 0.000000 10.78578 
1 1 1   -5  -35   13 o   47.265   13.024   27.770   14.563   0.0000   0.0000   27.770   14.563  ?   ?    47.265   13.024 0.000000 13.02398 
1 1 1   -5  -35   14 o   65.423   7.7634   50.676   11.417   48.076   15.612   53.664   16.738   62.632   11.289   66.201   11.443 -3.569321 16.07411 
1 1 1   -5  -35   15 o   43.516   10.996   23.486   10.972   23.758   17.144   23.297   14.281   44.333   14.579   43.448   13.186 0.8852806 19.65749 
1 1 1   -5  -35   16 o   70.904   12.936   62.975   20.252   62.975   20.252   0.0000   0.0000   70.904   12.936  ?   ?  0.000000 12.93605 
1 1 1   -5  -35   17 o   31.529   10.869   11.158   9.5257  -4.0631   13.651   25.606   13.299   25.607   11.429   44.996   12.464 -19.38876 16.91086 
1 1 1   -5  -35   18 o  117.318   6.9757  162.139   18.676  155.571   27.596  167.689   25.368  112.819   10.802  118.006   9.4567 -5.186340 14.35638 
1 1 1   -5  -35   19 f  165.119   10.439  333.088   39.314  333.088   39.314   0.0000   0.0000  165.119   10.439  ?   ?  0.000000 10.43938 
1 1 1   -5  -35   20 o   79.024   7.4783   74.771   13.386   55.739   19.260   92.556   18.618   65.161   13.343   86.915   9.4989 -21.75373 16.37885 
1 1 1   -5  -35   21 o   20.825   9.2370  -2.0128   8.7781 -28.2300   14.590   12.862   10.990   19.066   9.3935   33.104   11.658 -14.03751 14.97130 
1 1 1   -5  -35   22 o   70.360   8.1871   60.542   12.959   64.991   19.742   57.174   17.178   70.018   12.770   66.272   11.736 3.745979 17.34385 
1 1 1   -5  -35   23 o   25.890   11.084   2.0745   11.717   0.0000   0.0000   2.0745   11.717  ?   ?    25.890   11.084 0.000000 11.08387 
1 1 1   -5  -35   24 o   30.237   10.908   10.821   9.6788   0.4445   15.626   17.280   12.328   28.037   12.386   36.257   12.369 -8.219923 17.50446 
1 1 1   -5  -35   25 o   25.858   10.343   5.8361   9.2849   7.6571   15.017   4.7091   11.814   30.705   12.814   27.034   11.330 3.670860 17.10430 
1 1 1   -5  -35   26 o   56.010   9.3140   40.804   11.539   42.438   17.588   39.569   15.290   53.091   14.182   52.420   12.830 0.6713409 19.12419 
1 1 1   -5  -35   27 f   24.091   9.9765   4.2520   9.0030 -11.0960   14.589   13.691   11.441   22.348   10.599   32.213   11.824 -9.865078 15.87933 
1 1 1   -5  -35   28 o   29.602   10.224   11.666   8.4294  -1.4051   15.179   17.493   10.136   25.685   11.701   34.997   11.187 -9.311909 16.18800 
1 1 1   -5  -35   29 f   30.622   12.796   10.918   15.005   10.918   15.005   0.0000   0.0000   30.622   12.796  ?   ?  0.000000 12.79626 
1 1 1   -5  -35   30 f   31.072   12.843   12.507   14.881   12.507   14.881   0.0000   0.0000   31.072   12.843  ?   ?  0.000000 12.84309 
1 1 1   -5  -34    1 o  155.041   6.7533  278.001   23.945  260.001   34.640  294.474   33.138  149.073   10.198  159.000   9.1296 -9.927582 13.68736 
1 1 1   -5  -34    2 o  203.416   9.9538  482.836   46.275   0.0000   0.0000  482.836   46.275  ?   ?   203.416   9.9538 0.000000 9.953757 
1 1 1   -5  -34    3 o   41.894   10.756   21.264   10.382   10.394   14.620   32.325   14.747   34.854   13.249   51.449   12.604 -16.59524 18.28654 
1 1 1   -5  -34    4 o  134.781   6.6598  210.256   20.514  194.480   29.919  224.252   28.180  128.761   10.220  138.686   8.9109 -9.924973 13.55892 
1 1 1   -5  -34    5 o   58.302   8.7241   40.302   11.302   59.718   16.757   24.099   15.308   70.753   10.662   44.943   13.655 25.81048 17.32461 
1 1 1   -5  -34    6 o  118.230   6.7069  162.003   18.104  166.952   26.437  157.633   24.843  119.312   9.7504  116.000   9.4231 3.311676 13.55972 
1 1 1   -5  -34    7 o  123.696   6.7068  177.326   18.947  174.674   27.682  179.663   25.989  121.955   9.9889  123.914   9.2148 -1.959427 13.59011 
1 1 1   -5  -34    8 o   38.140   13.602   15.094   15.002   15.094   15.002   0.0000   0.0000   38.140   13.602  ?   ?  0.000000 13.60221 
1 1 1   -5  -34    9 o   93.022   10.526  102.565   22.053  102.565   22.053   0.0000   0.0000   93.022   10.526  ?   ?  0.000000 10.52636 
1 1 1   -5  -34   10 o  166.681   6.6756  321.915   25.456  341.358   37.128  304.666   34.970  170.710   9.5251  161.255   9.5019 9.455017 13.45415 
1 1 1   -5  -34   11 o   93.438   6.7698  101.600   14.403  132.977   22.646   80.289   18.664  106.287   9.3907   82.192   10.119 24.09511 13.80478 
1 1 1   -5  -34   12 o   35.031   10.303   14.676   8.8242   12.629   11.833   17.240   13.244   34.458   12.100   38.771   12.817 -4.312958 17.62615 
1 1 1   -5  -34   13 o   73.731   10.981   65.417   17.996   0.0000   0.0000   65.417   17.996  ?   ?    73.731   10.981 0.000000 10.98125 
1 1 1   -5  -34   14 o  150.397   9.2974  266.075   31.899   0.0000   0.0000  266.075   31.899  ?   ?   150.397   9.2974 0.000000 9.297400 
1 1 1   -5  -34   15 f  122.192   9.3852  176.437   26.089  176.437   26.089   0.0000   0.0000  122.192   9.3852  ?   ?  0.000000 9.385229 
1 1 1   -5  -34   16 o  132.094   6.5130  203.176   19.662  181.962   28.050  223.669   27.568  123.687   9.9771  137.752   8.7756 -14.06593 13.28735 
1 1 1   -5  -34   17 o   74.155   7.6207   64.948   12.771   54.450   18.100   75.355   18.021   66.244   12.374   79.078   10.177 -12.83464 16.02115 
1 1 1   -5  -34   18 o   35.167   11.345   14.669   10.408   8.8614   16.162   18.785   13.604   34.278   13.668   39.603   12.985 -5.324711 18.85272 
1 1 1   -5  -34   19 o  156.256   6.8815  286.352   24.590  291.041   36.151  282.315   33.545  155.453   10.201  153.533   9.5785 1.919357 13.99289 
1 1 1   -5  -34   20 o   97.289   11.164  116.654   24.448  116.654   24.448   0.0000   0.0000   97.289   11.164  ?   ?  0.000000 11.16355 
1 1 1   -5  -34   21 o   47.791   10.187   28.711   10.819   9.6420   15.645   46.190   14.978   33.758   13.452   60.470   11.218 -26.71158 17.51579 
1 1 1   -5  -34   22 o   42.009   11.223   22.729   11.014   22.516   17.438   22.870   14.206   42.120   14.696   41.966   13.224 0.1536407 19.76950 
1 1 1   -5  -34   23 o   39.990   12.944   20.794   13.542   0.0000   0.0000   20.794   13.542  ?   ?    39.990   12.944 0.000000 12.94444 
1 1 1   -5  -34   24 o   36.715   12.910   16.986   13.474   0.0000   0.0000   16.986   13.474  ?   ?    36.715   12.910 0.000000 12.91001 
1 1 1   -5  -34   25 o   19.997   8.7115  -0.3119   7.4914   5.7494   11.975  -4.2092   9.6025   28.092   11.557   20.460   9.3150 7.631310 14.84356 
1 1 1   -5  -34   26 o   44.722   9.4193   25.937   9.3514   34.964   14.331   19.244   12.341   50.122   12.512   37.657   12.368 12.46493 17.59362 
1 1 1   -5  -34   27 o   40.838   10.352   22.481   9.7032   12.721   13.917   31.714   13.536   32.816   12.806   47.317   12.349 -14.50043 17.79079 
1 1 1   -5  -34   28 o   86.332   7.2533   92.442   14.222  100.860   20.281   84.297   19.950   86.917   10.384   78.256   11.460 8.661316 15.46480 
1 1 1   -5  -34   29 o   41.620   12.061   25.556   12.171   0.0000   0.0000   25.556   12.171  ?   ?    41.620   12.061 0.000000 12.06100 
1 1 1   -5  -34   30 o   24.695   11.255  -1.4199   14.063  -1.4199   14.063   0.0000   0.0000   24.695   11.255  ?   ?  0.000000 11.25465 
1 1 1   -5  -34   31 o   25.237   11.412   0.4801   14.117   0.4801   14.117   0.0000   0.0000   25.237   11.412  ?   ?  0.000000 11.41212 
1 1 1   -5  -33    1 o  246.730   7.7389  704.278   43.718  700.222   63.072  708.029   60.653  244.757   11.271  246.328   10.767 -1.571365 15.58733 
1 1 1   -5  -33    2 o   50.006   9.5316   29.966   10.528   27.234   15.012   32.611   14.768   47.463   13.279   51.754   12.574 -4.291008 18.28696 
1 1 1   -5  -33    3 o  157.954   9.2684  290.479   33.414   0.0000   0.0000  290.479   33.414  ?   ?   157.954   9.2684 0.000000 9.268436 
1 1 1   -5  -33    4 o   46.471   9.6522   25.997   9.9461   34.930   14.876   18.775   13.375   53.568   12.365   40.308   12.847 13.26019 17.83063 
1 1 1   -5  -33    5 o   71.311   10.573   60.483   16.762   0.0000   0.0000   60.483   16.762  ?   ?    71.311   10.573 0.000000 10.57303 
1 1 1   -5  -33    6 f   53.215   9.1767   33.782   10.791   30.793   15.895   36.337   14.696   50.262   13.507   54.668   12.051 -4.405926 18.10186 
1 1 1   -5  -33    7 o  149.181   9.3127  259.583   31.690   0.0000   0.0000  259.583   31.690  ?   ?   149.181   9.3127 0.000000 9.312682 
1 1 1   -5  -33    8 o   88.961   6.6420   91.867   13.448  104.173   21.114   83.468   17.444   94.073   9.9405   84.276   9.1769 9.797516 13.52886 
1 1 1   -5  -33    9 o   38.019   9.0286   17.462   7.7511   22.538   14.971   15.603   9.0600   43.663   13.548   36.140   10.386 7.522629 17.07063 
1 1 1   -5  -33   10 o  108.292   8.9577  137.247   22.039  137.247   22.039   0.0000   0.0000  108.292   8.9577  ?   ?  0.000000 8.957676 
1 1 1   -5  -33   11 o   74.262   6.3751   64.153   10.748   61.064   16.252   66.555   14.329   71.621   10.185   75.242   8.4536 -3.620926 13.23617 
1 1 1   -5  -33   12 o   40.769   8.0064   19.944   7.2157   9.0572   11.605   26.806   9.2133   31.651   11.854   47.262   8.8283 -15.61101 14.77991 
1 1 1   -5  -33   13 o  102.284   6.5859  121.508   15.360  101.799   20.969  144.328   22.564   92.752   10.021  110.931   8.9487 -18.17844 13.43493 
1 1 1   -5  -33   15 o   69.716   11.329   58.761   17.485   0.0000   0.0000   58.761   17.485  ?   ?    69.716   11.329 0.000000 11.32904 
1 1 1   -5  -33   16 o  145.722   6.6396  246.665   22.122  210.843   30.798  284.844   31.796  133.510   10.138  155.799   8.9399 -22.28838 13.51706 
1 1 1   -5  -33   17 o   40.144   10.067   19.734   9.2470   22.546   11.975   15.581   14.553   42.817   11.815   37.929   13.410 4.887981 17.87252 
1 1 1   -5  -33   18 o  107.912   7.0426  136.146   17.327  119.823   25.370  150.418   23.721   99.666   11.303  112.667   9.2660 -13.00050 14.61573 
1 1 1   -5  -33   19 o   76.735   7.2457   69.336   12.595   67.540   18.536   70.877   17.167   74.386   11.218   76.697   10.002 -2.310883 15.02949 
1 1 1   -5  -33   20 o   16.375   7.7128  -7.8763   7.4798 -21.0707   14.454  -3.0510   8.7412   20.874   10.071   20.504   9.1486 0.3699760 13.60613 
1 1 1   -5  -33   21 o  154.726   10.287  289.229   36.279  289.229   36.279   0.0000   0.0000  154.726   10.287  ?   ?  0.000000 10.28660 
1 1 1   -5  -33   22 o   42.842   13.580   23.327   14.962   23.327   14.962   0.0000   0.0000   42.842   13.580  ?   ?  0.000000 13.57987 
1 1 1   -5  -33   23 o   86.521   7.2912   89.277   14.327  104.321   22.202   78.543   18.755   91.570   10.783   79.455   10.558 12.11542 15.09091 
1 1 1   -5  -33   24 o   32.806   11.308   12.812   10.311   31.690   16.374   0.4073   13.273   48.437   13.975   26.780   11.632 21.65724 18.18272 
1 1 1   -5  -33   26 o   55.718   9.3643   39.324   11.537   43.150   17.879   36.594   15.102   55.376   14.061   51.701   12.809 3.675049 19.02003 
1 1 1   -5  -33   27 o   22.364   10.485  -9.8222   13.544  -9.8222   13.544   0.0000   0.0000   22.364   10.485  ?   ?  0.000000 10.48462 
1 1 1   -5  -33   28 o   61.314   8.7295   47.787   11.924   38.032   18.176   55.157   15.798   50.080   14.802   64.080   11.160 -13.99947 18.53786 
1 1 1   -5  -33   29 o  117.083   6.9773  168.393   18.643  218.564   27.996  128.420   24.989  129.894   9.4667   96.925   11.468 32.96955 14.87075 
1 1 1   -5  -33   30 o   26.674   10.149   8.1973   8.5845   12.108   12.301   4.4843   11.986   31.080   12.065   26.291   11.232 4.789080 16.48366 
1 1 1   -5  -33   31 o   29.959   12.594   9.4465   14.668   9.4465   14.668   0.0000   0.0000   29.959   12.594  ?   ?  0.000000 12.59402 
1 1 1   -5  -33   32 f   41.361   14.118   28.746   16.060   28.746   16.060   0.0000   0.0000   41.361   14.118  ?   ?  0.000000 14.11757 
1 1 1   -5  -32    1 o  122.230   6.6008  172.652   18.427  160.264   26.599  184.086   25.553  117.122   10.002  125.813   8.9173 -8.691643 13.40007 
1 1 1   -5  -32    2 o  140.152   6.5321  226.822   20.929  238.034   30.574  216.935   28.711  143.032   9.3761  136.552   9.2259 6.480759 13.15401 
1 1 1   -5  -32    3 o  220.948   7.4147  564.076   37.503  483.427   54.022  639.101   52.104  203.315   11.639  234.540   9.7118 -31.22423 15.15877 
1 1 1   -5  -32    4 o  154.929   9.2551  279.139   32.721   0.0000   0.0000  279.139   32.721  ?   ?   154.929   9.2551 0.000000 9.255089 
1 1 1   -5  -32    5 o  144.870   9.1812  244.200   30.335   0.0000   0.0000  244.200   30.335  ?   ?   144.870   9.1812 0.000000 9.181223 
1 1 1   -5  -32    6 o  220.360   7.4163  561.404   37.411  520.445   53.769  599.839   52.086  211.013   11.155  226.987   10.034 -15.97444 15.00407 
1 1 1   -5  -32    7 o  171.327   6.7408  339.130   26.424  360.641   38.825  320.570   36.064  175.964   9.6618  165.909   9.5222 10.05489 13.56552 
1 1 1   -5  -32    8 o   46.523   8.7006   25.874   8.9382   36.214   15.475   20.697   10.949   54.519   12.630   41.426   11.244 13.09369 16.90991 
1 1 1   -5  -32    9 o  147.322   6.4120  250.802   21.603  245.703   31.241  255.473   29.905  145.130   9.4415  148.154   8.8453 -3.024475 12.93758 
1 1 1   -5  -32   10 o  262.112   7.9595  796.108   47.771  773.267   68.335  817.940   66.808  256.742   11.641  264.367   11.048 -7.624420 16.04885 
1 1 1   -5  -32   11 o   44.156   11.662   23.665   11.979   23.665   11.979   0.0000   0.0000   44.156   11.662  ?   ?  0.000000 11.66244 
1 1 1   -5  -32   12 o   36.435   11.779   15.192   11.215   15.192   11.215   0.0000   0.0000   36.435   11.779  ?   ?  0.000000 11.77877 
1 1 1   -5  -32   13 o   58.192   10.932   40.879   14.048   40.879   14.048   0.0000   0.0000   58.192   10.932  ?   ?  0.000000 10.93211 
1 1 1   -5  -32   14 f   88.232   6.9494   90.612   13.943   56.406   19.086  129.758   20.418   68.084   12.695  105.324   8.5292 -37.23961 15.29437 
1 1 1   -5  -32   15 o  118.561   9.1674  164.876   24.723   0.0000   0.0000  164.876   24.723  ?   ?   118.561   9.1674 0.000000 9.167403 
1 1 1   -5  -32   16 o  153.926   9.5921  278.240   33.679   0.0000   0.0000  278.240   33.679  ?   ?   153.926   9.5921 0.000000 9.592136 
1 1 1   -5  -32   17 o   54.445   8.9169   35.475   10.744   11.404   14.286   66.820   16.302   35.051   13.147   74.920   9.7210 -39.86838 16.35050 
1 1 1   -5  -32   18 o   46.017   8.8887   25.567   9.0373   27.381   11.353   22.429   14.932   47.277   10.723   43.231   13.548 4.046234 17.27790 
1 1 1   -5  -32   19 o  148.547   6.8065  256.906   23.117  276.991   34.000  239.639   31.525  153.037   9.7420  142.314   9.7213 10.72302 13.76265 
1 1 1   -5  -32   20 o  106.193   6.6578  131.643   16.126  129.777   23.445  133.318   22.217  104.296   9.9252  105.996   9.2352 -1.699875 13.55719 
1 1 1   -5  -32   21 o   25.798   10.130   4.9528   8.7522  -5.2337   15.727   9.5226   10.534   27.281   12.215   30.874   11.343 -3.593075 16.66969 
1 1 1   -5  -32   22 o   85.523   11.759   90.254   22.445   90.254   22.445   0.0000   0.0000   85.523   11.759  ?   ?  0.000000 11.75928 
1 1 1   -5  -32   23 o   26.288   11.896  -6.2140   15.371  -6.2140   15.371   0.0000   0.0000   26.288   11.896  ?   ?  0.000000 11.89576 
1 1 1   -5  -32   24 o  122.144   6.8517  176.370   19.108  148.347   27.166  203.814   26.883  109.411   10.979  129.867   9.0873 -20.45618 14.25199 
1 1 1   -5  -32   25 o   65.078   7.7656   51.190   11.357   37.942   17.185   61.464   15.133   53.080   13.945   70.480   9.6167 -17.40019 16.93906 
1 1 1   -5  -32   26 o   24.285   10.706  -1.2412   11.618   0.0000   0.0000  -1.2412   11.618  ?   ?    24.285   10.706 0.000000 10.70587 
1 1 1   -5  -32   27 o   33.479   12.419   13.036   12.678   0.0000   0.0000   13.036   12.678  ?   ?    33.479   12.419 0.000000 12.41860 
1 1 1   -5  -32   28 o   37.315   11.171   18.541   10.300   31.156   16.117   9.8305   13.393   46.671   13.974   31.351   12.461 15.31982 18.72333 
1 1 1   -5  -32   29 o   76.644   7.8551   72.905   13.607   90.767   20.421   58.644   18.247   82.711   11.046   64.855   12.728 17.85578 16.85246 
1 1 1   -5  -32   30 o   59.570   9.0861   45.968   12.016   74.225   18.342   24.725   15.904   73.934   11.170   40.689   14.043 33.24464 17.94390 
1 1 1   -5  -32   31 o   30.083   10.021   12.019   8.0916   12.552   12.835   11.668   10.424   31.598   12.308   30.247   11.253 1.351068 16.67674 
1 1 1   -5  -32   32 o   37.935   13.883   22.643   15.754   22.643   15.754   0.0000   0.0000   37.935   13.883  ?   ?  0.000000 13.88292 
1 1 1   -5  -32   33 o   45.184   13.387   32.807   14.852   32.807   14.852   0.0000   0.0000   45.184   13.387  ?   ?  0.000000 13.38684 
1 1 1   -5  -31    1 o   33.182   12.206   10.242   12.202   10.242   12.202   0.0000   0.0000   33.182   12.206  ?   ?  0.000000 12.20570 
1 1 1   -5  -31    2 o  113.611   6.5099  149.094   16.884  134.393   24.623  162.140   23.196  107.237   10.136  118.164   8.6223 -10.92678 13.30749 
1 1 1   -5  -31    3 o   68.501   7.7077   54.801   11.894   60.960   16.901   48.757   16.741   71.752   10.593   63.749   11.893 8.002258 15.92659 
1 1 1   -5  -31    4 o  249.480   7.7865  718.916   44.478  701.236   63.861  735.573   61.984  245.324   11.386  251.482   10.777 -6.157761 15.67741 
1 1 1   -5  -31    5 o  148.125   9.2211  254.909   31.157   0.0000   0.0000  254.909   31.157  ?   ?   148.125   9.2211 0.000000 9.221129 
1 1 1   -5  -31    6 o  105.268   8.5068  128.929   20.354   0.0000   0.0000  128.929   20.354  ?   ?   105.268   8.5068 0.000000 8.506808 
1 1 1   -5  -31    7 o  202.813   7.0709  474.963   32.825  532.209   47.776  423.775   45.177  214.004   9.7641  190.742   10.371 23.26222 14.24388 
1 1 1   -5  -31    8 o   21.594   8.3045   3.5768   5.7881  -0.6461   9.0972   6.4489   7.5025   22.618   9.7261   26.209   9.5822 -3.590633 13.65343 
1 1 1   -5  -31    9 o  170.696   6.6219  336.445   25.863  294.593   37.058  376.187   36.112  158.884   10.229  180.022   8.7768 -21.13803 13.47802 
1 1 1   -5  -31   10 o  225.603   7.3608  588.448   38.018  609.761   54.539  568.304   53.023  228.674   10.431  220.720   10.509 7.954819 14.80738 
1 1 1   -5  -31   11 o  128.398   6.2291  190.489   18.280  189.550   26.188  191.382   25.530  127.526   9.0159  128.208   8.7385 -0.6815720 12.55575 
1 1 1   -5  -31   12 o  127.061   9.1907  188.410   26.590  188.410   26.590   0.0000   0.0000  127.061   9.1907  ?   ?  0.000000 9.190683 
1 1 1   -5  -31   13 o   71.219   9.9963   60.169   15.872   60.169   15.872   0.0000   0.0000   71.219   9.9963  ?   ?  0.000000 9.996313 
1 1 1   -5  -31   14 f   85.790   6.3174   85.384   12.337   90.582   18.390   81.129   16.637   87.791   9.2778   83.125   8.8672 4.665436 12.83374 
1 1 1   -5  -31   15 o  308.895   8.8565  1110.15   62.650  978.128   88.837  1240.78   88.366  287.088   13.536  324.661   11.893 -37.57309 18.01880 
1 1 1   -5  -31   16 o  156.728   6.7276  284.540   24.115  272.418   33.871  297.001   34.343  152.471   9.7414  159.330   9.4447 -6.858566 13.56827 
1 1 1   -5  -31   17 o   17.347   8.4633 -19.9540   10.981   0.0000   0.0000 -19.9540   10.981  ?   ?    17.347   8.4633 0.000000 8.463283 
1 1 1   -5  -31   18 o   40.751   10.024   20.228   9.2988   22.637   12.098   16.751   14.536   43.067   11.872   38.954   13.427 4.113495 17.92280 
1 1 1   -5  -31   19 o   87.960   6.8265   90.216   13.658   77.737   18.203  106.289   20.658   80.786   10.045   94.766   9.6435 -13.97955 13.92510 
1 1 1   -5  -31   20 o  109.891   7.0411  140.844   17.644  138.367   25.765  143.031   24.214  107.771   10.564  109.905   9.7102 -2.134155 14.34880 
1 1 1   -5  -31   21 o   27.925   10.977   5.7369   10.286   5.9171   16.068   5.6118   13.389   32.871   13.440   30.548   12.350 2.322830 18.25249 
1 1 1   -5  -31   22 o   47.545   10.172   27.805   10.752   14.412   15.232   41.104   15.179   37.240   13.648   57.507   11.907 -20.26629 18.11142 
1 1 1   -5  -31   23 f   57.859   14.202   43.069   18.695   43.069   18.695   0.0000   0.0000   57.859   14.202  ?   ?  0.000000 14.20184 
1 1 1   -5  -31   24 o   40.297   14.532   18.556   17.175   18.556   17.175   0.0000   0.0000   40.297   14.532  ?   ?  0.000000 14.53204 
1 1 1   -5  -31   25 o   47.342   10.750   28.366   11.399   23.855   17.603   31.624   14.960   43.484   14.781   49.250   13.045 -5.766205 19.71445 
1 1 1   -5  -31   26 o   37.541   10.667   17.902   9.6101   14.017   16.378   19.943   11.868   36.462   13.983   39.462   12.030 -2.999935 18.44551 
1 1 1   -5  -31   27 o   42.522   13.017   23.999   13.878   0.0000   0.0000   23.999   13.878  ?   ?    42.522   13.017 0.000000 13.01744 
1 1 1   -5  -31   28 o   19.886   9.0167  -3.7859   8.8853   0.0000   0.0000  -3.7859   8.8853  ?   ?    19.886   9.0167 0.000000 9.016728 
1 1 1   -5  -31   29 o   36.175   11.257   17.276   10.328   26.646   16.077   10.691   13.478   43.425   14.108   31.981   12.566 11.44361 18.89310 
1 1 1   -5  -31   30 o   30.799   10.962   11.731   9.7383   11.720   15.476   11.738   12.530   33.087   13.313   31.862   12.228 1.225342 18.07591 
1 1 1   -5  -31   31 o   17.735   8.1544  -4.1232   7.6033 -10.5240   10.983   1.7679   10.536   19.220   9.1390   24.049   10.405 -4.828594 13.84855 
1 1 1   -5  -31   32 o   19.906   8.9933  -2.2836   8.7438   7.4317   13.684  -8.9868   11.367   28.957   12.168   19.960   9.4335 8.997744 15.39672 
1 1 1   -5  -31   33 o   26.733   11.756   3.3265   13.929   3.3265   13.929   0.0000   0.0000   26.733   11.756  ?   ?  0.000000 11.75610 
1 1 1   -5  -31   34 o   27.015   11.930   3.8611   14.487   3.8611   14.487   0.0000   0.0000   27.015   11.930  ?   ?  0.000000 11.93011 
1 1 1   -5  -30    1 o  313.654   12.728  1145.41   91.332  1145.41   91.332   0.0000   0.0000  313.654   12.728  ?   ?  0.000000 12.72843 
1 1 1   -5  -30    2 o  110.830   9.5767  142.974   24.093  142.974   24.093   0.0000   0.0000  110.830   9.5767  ?   ?  0.000000 9.576737 
1 1 1   -5  -30    3 o   91.788   6.7165   97.479   14.035  100.024   20.497   95.232   19.257   92.504   9.8154   90.303   9.4417 2.200645 13.61935 
1 1 1   -5  -30    4 o  115.646   6.5342  154.398   17.253  161.300   25.121  148.237   23.735  117.775   9.3819  112.898   9.2518 4.877319 13.17636 
1 1 1   -5  -30    5 o  270.341   8.0684  843.770   49.947  869.403   71.874  819.830   69.460  273.417   11.493  265.512   11.439 7.904877 16.21479 
1 1 1   -5  -30    6 o  168.682   9.1771  329.877   35.354   0.0000   0.0000  329.877   35.354  ?   ?   168.682   9.1771 0.000000 9.177141 
1 1 1   -5  -30    7 o   94.583   8.5444  104.152   18.327   0.0000   0.0000  104.152   18.327  ?   ?    94.583   8.5444 0.000000 8.544414 
1 1 1   -5  -30    8 o  161.218   6.5101  299.793   24.011  307.482   34.660  292.699   33.293  162.745   9.3293  158.803   9.1845 3.941788 13.09164 
1 1 1   -5  -30    9 o  128.581   6.2548  190.814   18.382  177.951   26.577  202.609   25.451  123.608   9.4507  132.141   8.4459 -8.532837 12.67470 
1 1 1   -5  -30   10 o  210.859   7.1381  513.408   34.454  529.894   49.403  497.795   48.076  213.434   10.126  206.841   10.170 6.593307 14.35145 
1 1 1   -5  -30   11 o  156.612   9.4411  285.381   33.739  285.381   33.739   0.0000   0.0000  156.612   9.4411  ?   ?  0.000000 9.441117 
1 1 1   -5  -30   12 o  170.547   6.6261  335.898   25.857  322.973   36.934  348.323   36.211  166.513   9.7177  173.097   9.1580 -6.583740 13.35303 
1 1 1   -5  -30   13 o   90.019   8.9478   94.849   18.221   94.849   18.221   0.0000   0.0000   90.019   8.9478  ?   ?  0.000000 8.947750 
1 1 1   -5  -30   14 o   48.781   10.546   28.773   11.449   28.773   11.449   0.0000   0.0000   48.781   10.546  ?   ?  0.000000 10.54608 
1 1 1   -5  -30   15 o  156.274   6.4943  282.305   23.215  282.455   33.130  282.160   32.541  155.623   9.3292  155.588   9.1639 0.3486633E-01 13.07711 
1 1 1   -5  -30   16 f   68.844   6.8332   55.281   10.642   47.582   15.573   62.026   14.577   62.873   11.216   72.543   8.9553 -9.670422 14.35264 
1 1 1   -5  -30   17 o  178.344   6.8898  368.278   28.116  362.644   39.632  373.986   39.892  176.048   9.8595  178.821   9.7684 -2.772964 13.87918 
1 1 1   -5  -30   18 o  103.697   9.7524  126.613   22.911   0.0000   0.0000  126.613   22.911  ?   ?   103.697   9.7524 0.000000 9.752373 
1 1 1   -5  -30   19 f   74.662   11.202   66.950   18.583   0.0000   0.0000   66.950   18.583  ?   ?    74.662   11.202 0.000000 11.20245 
1 1 1   -5  -30   20 o   79.810   7.2780   74.506   13.169   47.193   17.829  107.301   19.537   61.890   12.981   95.440   9.0369 -33.55043 15.81719 
1 1 1   -5  -30   21 o   95.294   7.0847  105.987   15.366   92.366   21.616  119.901   21.848   87.803   10.978  100.674   9.5819 -12.87115 14.57187 
1 1 1   -5  -30   22 o   33.715   10.994   13.130   9.7577   7.4557   16.687   16.078   12.028   34.201   13.802   37.196   12.211 -2.994617 18.42781 
1 1 1   -5  -30   23 o   92.401   7.5191  100.353   15.790  109.976   23.509   92.444   21.312   95.495   10.936   87.492   10.859 8.002434 15.41121 
1 1 1   -5  -30   24 o   50.634   14.996   32.772   18.640   32.772   18.640   0.0000   0.0000   50.634   14.996  ?   ?  0.000000 14.99625 
1 1 1   -5  -30   25 o   85.960   11.865   91.613   22.758   91.613   22.758   0.0000   0.0000   85.960   11.865  ?   ?  0.000000 11.86499 
1 1 1   -5  -30   26 o   68.775   8.5522   57.192   13.193   77.588   20.057   41.637   17.516   78.791   11.438   56.356   13.694 22.43449 17.84295 
1 1 1   -5  -30   27 o   48.853   9.5962   29.851   10.364   30.073   17.092   29.721   13.033   47.460   14.430   47.856   11.923 -0.3961906 18.71907 
1 1 1   -5  -30   28 o   84.033   10.394   88.600   19.596   0.0000   0.0000   88.600   19.596  ?   ?    84.033   10.394 0.000000 10.39379 
1 1 1   -5  -30   29 o   35.188   12.603   15.156   12.894   0.0000   0.0000   15.156   12.894  ?   ?    35.188   12.603 0.000000 12.60329 
1 1 1   -5  -30   30 o   56.106   8.7750   39.605   10.917   42.128   17.860   38.100   13.794   54.288   14.194   53.320   11.614 0.9680443 18.33983 
1 1 1   -5  -30   31 o   32.250   10.549   13.500   8.9804   5.8542   12.807   20.895   12.596   28.370   11.836   38.838   12.477 -10.46745 17.19768 
1 1 1   -5  -30   32 o   35.853   11.013   17.629   9.9222   4.5730   15.348   27.003   13.005   28.947   12.541   43.320   12.441 -14.37365 17.66518 
1 1 1   -5  -30   33 o   55.913   9.3106   41.298   11.515   43.529   17.568   39.618   15.246   52.818   14.203   51.610   12.918 1.208549 19.19880 
1 1 1   -5  -30   34 o   38.477   13.974   23.302   15.918   23.302   15.918   0.0000   0.0000   38.477   13.974  ?   ?  0.000000 13.97404 
1 1 1   -5  -30   35 o   84.074   11.158  100.522   20.974  100.522   20.974   0.0000   0.0000   84.074   11.158  ?   ?  0.000000 11.15764 
1 1 1   -5  -29    1 o   86.763   6.6845   87.077   13.193   68.311   19.418  103.168   17.980   76.001   11.505   94.259   8.4092 -18.25806 14.25035 
1 1 1   -5  -29    2 o  227.124   10.730  597.661   55.708  597.661   55.708   0.0000   0.0000  227.124   10.730  ?   ?  0.000000 10.72966 
1 1 1   -5  -29    3 o  102.614   9.7078  122.623   22.565  122.623   22.565   0.0000   0.0000  102.614   9.7078  ?   ?  0.000000 9.707826 
1 1 1   -5  -29    4 o  281.435   8.2463  913.489   53.146  929.945   76.337  898.011   74.036  283.058   11.790  278.193   11.635 4.865387 16.56408 
1 1 1   -5  -29    5 o   85.475   6.5448   84.520   12.727   72.458   19.670   93.205   16.691   78.329   11.279   89.560   8.2213 -11.23048 13.95736 
1 1 1   -5  -29    6 o   83.513   6.3227   80.666   12.015  100.622   17.598   63.241   16.444   93.056   8.3374   73.304   10.050 19.75255 13.05815 
1 1 1   -5  -29    7 o  169.665   9.2544  333.419   35.858   0.0000   0.0000  333.419   35.858  ?   ?   169.665   9.2544 0.000000 9.254353 
1 1 1   -5  -29    8 o  170.550   9.2861  337.062   36.169   0.0000   0.0000  337.062   36.169  ?   ?   170.550   9.2861 0.000000 9.286075 
1 1 1   -5  -29    9 o   16.805   7.4488  -1.9944   5.6986 -12.4275   8.4843   6.5807   7.6919   16.290   7.8230   26.540   9.7026 -10.24999 12.46350 
1 1 1   -5  -29   10 o  212.100   10.317  522.619   50.015  522.619   50.015   0.0000   0.0000  212.100   10.317  ?   ?  0.000000 10.31723 
1 1 1   -5  -29   11 o  298.779   8.5448  1032.40   58.466  1078.18   83.332  988.011   82.051  304.044   11.979  290.883   12.333 13.16080 17.19277 
1 1 1   -5  -29   12 o  123.335   6.2381  175.612   17.580  188.768   25.612  163.891   24.175  127.441   8.8212  118.680   8.9516 8.761116 12.56758 
1 1 1   -5  -29   13 o   99.333   6.3122  114.124   14.300  110.450   20.747  117.448   19.736   97.173   9.4321  100.384   8.6607 -3.211143 12.80517 
1 1 1   -5  -29   14 o  207.539   10.268  501.950   48.699  501.950   48.699   0.0000   0.0000  207.539   10.268  ?   ?  0.000000 10.26775 
1 1 1   -5  -29   15 o   71.302   9.8968   60.172   15.741   60.172   15.741   0.0000   0.0000   71.302   9.8968  ?   ?  0.000000 9.896763 
1 1 1   -5  -29   16 o  104.915   6.2009  127.347   14.848  140.492   21.819  116.011   20.262  109.732   8.7461   99.602   8.9700 10.13014 12.52815 
1 1 1   -5  -29   17 o  137.483   6.3533  218.531   19.970  199.608   28.910  235.799   27.617  130.619   9.7246  142.350   8.5017 -11.73131 12.91697 
1 1 1   -5  -29   18 o  152.061   6.8372  267.714   23.773  120.910   33.043  425.229   34.228   99.840   14.892  191.441   7.8155 -91.60171 16.81820 
1 1 1   -5  -29   19 o   95.202   10.067  106.968   21.638   0.0000   0.0000  106.968   21.638  ?   ?    95.202   10.067 0.000000 10.06693 
1 1 1   -5  -29   20 o  119.425   9.6805  167.657   26.276   0.0000   0.0000  167.657   26.276  ?   ?   119.425   9.6805 0.000000 9.680483 
1 1 1   -5  -29   21 o  106.067   6.5456  130.685   15.838  129.474   22.339  131.908   22.458  104.844   9.3940  105.845   9.3518 -1.000755 13.25537 
1 1 1   -5  -29   22 o   27.425   10.911   4.8965   10.277   11.538   15.776  -0.0000   13.545   36.083   13.752   27.760   11.901 8.322256 18.18650 
1 1 1   -5  -29   23 o   65.421   8.9369   51.026   13.053   36.338   19.803   62.310   17.357   53.754   15.325   71.805   10.885 -18.05121 18.79739 
1 1 1   -5  -29   24 o  139.052   6.8957  225.591   21.913  259.595   32.682  197.820   29.535  147.955   9.6888  128.900   10.075 19.05502 13.97789 
1 1 1   -5  -29   25 o   54.775   10.006   36.702   12.102   20.162   18.631   48.772   15.916   42.293   15.150   62.812   11.476 -20.51915 19.00574 
1 1 1   -5  -29   26 o   25.023   11.468  -8.6022   14.870  -8.6022   14.870   0.0000   0.0000   25.023   11.468  ?   ?  0.000000 11.46784 
1 1 1   -5  -29   27 f   38.876   10.861   19.027   10.051   22.470   17.151   17.226   12.405   42.583   14.588   37.570   12.404 5.012585 19.14804 
1 1 1   -5  -29   28 o  111.963   6.8564  148.560   17.514  150.907   24.965  146.286   24.576  110.899   9.9245  109.175   9.9281 1.724266 14.03790 
1 1 1   -5  -29   29 o   62.379   11.901   50.564   16.397   0.0000   0.0000   50.564   16.397  ?   ?    62.379   11.901 0.000000 11.90075 
1 1 1   -5  -29   30 o   25.964   10.589   4.6370   9.9447   0.0000   0.0000   4.6370   9.9447  ?   ?    25.964   10.589 0.000000 10.58937 
1 1 1   -5  -29   31 o   93.359   7.0221  105.419   14.919   98.385   21.187  112.337   21.010   87.149   10.838   94.054   9.8923 -6.904762 14.67408 
1 1 1   -5  -29   32 o   39.603   14.117   22.061   16.157   22.061   16.157   0.0000   0.0000   39.603   14.117  ?   ?  0.000000 14.11677 
1 1 1   -5  -29   33 o   26.231   11.123   4.1490   11.604   4.1490   11.604   0.0000   0.0000   26.231   11.123  ?   ?  0.000000 11.12316 
1 1 1   -5  -29   34 o   27.042   10.509   8.0836   9.3408   9.3715   14.749   7.2211   12.070   30.504   12.712   27.976   11.565 2.528000 17.18586 
1 1 1   -5  -29   36 o   36.282   13.689   20.831   15.538   20.831   15.538   0.0000   0.0000   36.282   13.689  ?   ?  0.000000 13.68870 
1 1 1   -5  -28    1 f  284.667   8.3193  933.652   54.232  942.480   77.570  925.211   75.851  285.250   11.888  282.659   11.731 2.591187 16.70201 
1 1 1   -5  -28    2 o  135.437   6.4685  211.290   20.025  234.748   30.148  192.767   26.789  142.421   9.2844  129.025   9.1157 13.39571 13.01140 
1 1 1   -5  -28    3 o  138.505   9.5538  222.229   30.149  222.229   30.149   0.0000   0.0000  138.505   9.5538  ?   ?  0.000000 9.553768 
1 1 1   -5  -28    4 o  143.570   9.5609  238.747   31.288  238.747   31.288   0.0000   0.0000  143.570   9.5609  ?   ?  0.000000 9.560900 
1 1 1   -5  -28    5 o  165.274   6.5833  314.530   24.893  292.343   35.899  335.077   34.548  158.860   9.9069  170.284   8.8808 -11.42398 13.30467 
1 1 1   -5  -28    6 o   97.651   6.2389  110.050   13.893  115.569   20.204  105.099   19.136   99.735   8.9311   95.080   8.8821 4.654892 12.59586 
1 1 1   -5  -28    7 o  258.849   7.8731  772.284   46.665  702.590   66.522  839.807   65.478  246.015   11.830  269.335   10.626 -23.31999 15.90131 
1 1 1   -5  -28    8 o  201.762   9.8469  471.263   45.407   0.0000   0.0000  471.263   45.407  ?   ?   201.762   9.8469 0.000000 9.846943 
1 1 1   -5  -28   10 o  227.084   7.3486  594.509   38.205  617.609   54.716  572.533   53.369  230.804   10.368  222.170   10.508 8.633942 14.76186 
1 1 1   -5  -28   11 o   70.311   6.5927   57.393   10.503   78.596   15.193   37.988   14.534   82.148   8.1762   56.195   11.665 25.95261 14.24476 
1 1 1   -5  -28   12 o  153.726   6.4810  272.517   22.788  291.296   32.652  254.684   31.820  158.504   9.0234  148.097   9.4212 10.40744 13.04533 
1 1 1   -5  -28   13 o  181.300   6.7289  379.152   27.918  388.517   39.916  370.183   39.062  182.948   9.5504  178.561   9.5778 4.386948 13.52570 
1 1 1   -5  -28   14 o  147.512   6.3648  251.078   21.473  242.505   30.696  259.295   30.049  144.417   9.3215  149.464   8.8090 -5.046280 12.82533 
1 1 1   -5  -28   15 o  108.846   6.2988  136.936   15.650  145.656   22.412  128.638   21.863  111.837   8.8127  104.987   9.1762 6.850082 12.72266 
1 1 1   -5  -28   16 o   77.453   9.6144   70.655   16.705   70.655   16.705   0.0000   0.0000   77.453   9.6144  ?   ?  0.000000 9.614416 
1 1 1   -5  -28   17 o  192.003   6.8743  426.022   30.209  406.800   43.076  444.626   42.377  186.736   10.100  195.446   9.4864 -8.709885 13.85656 
1 1 1   -5  -28   18 o  224.659   7.3577  584.022   37.842  629.969   54.119  540.063   52.935  232.348   10.185  214.865   10.781 17.48260 14.83149 
1 1 1   -5  -28   19 o  109.790   6.5545  139.633   16.422  116.972   22.316  166.396   24.252   99.748   9.8893  119.379   8.9264 -19.63036 13.32215 
1 1 1   -5  -28   20 o   57.591   12.603   40.541   16.175   0.0000   0.0000   40.541   16.175  ?   ?    57.591   12.603 0.000000 12.60268 
1 1 1   -5  -28   21 o   80.925   9.9083   77.592   17.999   0.0000   0.0000   77.592   17.999  ?   ?    80.925   9.9083 0.000000 9.908269 
1 1 1   -5  -28   22 o   52.046   9.1750   32.505   10.547   21.484   14.046   46.749   15.969   42.434   13.116   62.011   11.661 -19.57774 17.55021 
1 1 1   -5  -28   23 o   77.442   7.6834   70.363   13.461   72.406   21.214   68.987   17.416   77.211   12.405   75.998   10.258 1.212158 16.09705 
1 1 1   -5  -28   24 o  175.473   7.1097  358.422   28.541  338.759   41.173  376.610   39.598  168.964   10.684  178.712   9.7019 -9.748138 14.43198 
1 1 1   -5  -28   25 o   46.363   14.997   26.120   18.178   26.120   18.178   0.0000   0.0000   46.363   14.997  ?   ?  0.000000 14.99667 
1 1 1   -5  -28   26 o   60.884   11.185   45.704   15.036   0.0000   0.0000   45.704   15.036  ?   ?    60.884   11.185 0.000000 11.18470 
1 1 1   -5  -28   27 o  211.591   10.973  542.456   53.045  542.456   53.045   0.0000   0.0000  211.591   10.973  ?   ?  0.000000 10.97328 
1 1 1   -5  -28   28 o  103.271   6.9330  125.997   16.318  106.768   23.217  144.772   22.941   92.875   11.126  109.513   9.2235 -16.63898 14.45179 
1 1 1   -5  -28   29 o   72.612   8.1210   63.676   13.287   61.644   19.996   65.282   17.779   68.755   13.166   72.007   11.129 -3.252106 17.23932 
1 1 1   -5  -28   30 o   50.715   11.689   33.624   13.311   0.0000   0.0000   33.624   13.311  ?   ?    50.715   11.689 0.000000 11.68880 
1 1 1   -5  -28   31 o   60.187   10.885   46.878   14.465   0.0000   0.0000   46.878   14.465  ?   ?    60.187   10.885 0.000000 10.88456 
1 1 1   -5  -28   32 o   77.322   12.077   79.782   20.707   79.782   20.707   0.0000   0.0000   77.322   12.077  ?   ?  0.000000 12.07681 
1 1 1   -5  -28   33 o   50.041   9.7484   32.748   10.781   9.5347   16.556   49.838   14.205   32.372   13.478   61.481   10.453 -29.10851 17.05600 
1 1 1   -5  -28   34 o   46.628   10.096   29.220   10.479   36.935   16.122   23.577   13.788   49.610   13.717   40.178   13.066 9.432453 18.94375 
1 1 1   -5  -28   35 o   33.901   10.958   15.967   9.7071   0.0002   15.120   27.163   12.661   26.422   11.891   42.982   12.254 -16.56040 17.07500 
1 1 1   -5  -28   36 o   36.609   12.809   20.063   13.253   20.063   13.253   0.0000   0.0000   36.609   12.809  ?   ?  0.000000 12.80911 
1 1 1   -5  -28   37 o   28.752   12.223   8.2641   14.074   8.2641   14.074   0.0000   0.0000   28.752   12.223  ?   ?  0.000000 12.22334 
1 1 1   -5  -27    1 o  397.294   10.343  1820.48   94.123  1815.41  134.264  1825.38  131.985  395.453   14.837  396.638   14.540 -1.184967 20.77359 
1 1 1   -5  -27    2 o  226.286   7.3434  589.213   38.043  676.946   55.052  509.022   52.632  242.188   9.9367  209.784   10.982 32.40436 14.81049 
1 1 1   -5  -27    3 o   98.848   6.3727  112.707   14.364   95.234   21.832  126.044   19.074   90.241   10.765  104.376   8.0331 -14.13484 13.43225 
1 1 1   -5  -27    4 o  161.885   9.4969  302.931   35.089  302.931   35.089   0.0000   0.0000  161.885   9.4969  ?   ?  0.000000 9.496888 
1 1 1   -5  -27    5 o  368.168   14.031  1573.78  118.202  1573.78  118.202   0.0000   0.0000  368.168   14.031  ?   ?  0.000000 14.03053 
1 1 1   -5  -27    6 o  244.130   7.6341  686.243   42.672  636.253   60.991  734.175   59.723  234.406   11.384  252.050   10.358 -17.64418 15.39133 
1 1 1   -5  -27    7 o  205.134   7.0499  484.439   33.103  478.156   47.413  490.414   46.239  203.313   10.205  205.978   9.8208 -2.664612 14.16317 
1 1 1   -5  -27    8 o  151.205   9.2819  264.565   32.019  264.565   32.019   0.0000   0.0000  151.205   9.2819  ?   ?  0.000000 9.281866 
1 1 1   -5  -27    9 o  163.760   6.5240  308.804   24.443  304.061   34.852  313.396   34.290  162.091   9.4200  164.617   9.1220 -2.525894 13.11286 
1 1 1   -5  -27   10 o  111.229   8.7374  143.490   22.100   0.0000   0.0000  143.490   22.100  ?   ?   111.229   8.7374 0.000000 8.737350 
1 1 1   -5  -27   11 o  235.167   7.4831  637.396   40.290  628.060   57.336  646.502   56.628  232.752   10.775  236.222   10.483 -3.470459 15.03331 
1 1 1   -5  -27   12 o  238.276   7.5420  654.613   41.145  679.730   58.670  630.306   57.717  242.124   10.596  233.079   10.832 9.046066 15.15234 
1 1 1   -5  -27   13 o   50.896   7.6861   30.516   8.6887   33.501   12.520   27.744   12.068   52.851   10.701   47.972   11.181 4.878555 15.47674 
1 1 1   -5  -27   14 o   99.709   6.2919  114.868   14.308  121.624   20.516  108.471   19.965  102.227   8.8415   96.446   9.1391 5.780640 12.71596 
1 1 1   -5  -27   15 o   26.790   8.9087   7.8575   6.3961   4.5851   8.4990   12.132   9.7131   25.594   10.002   33.125   10.977 -7.530602 14.85055 
1 1 1   -5  -27   16 o   95.704   6.3325  105.951   13.815   84.324   19.753  126.661   19.329   84.607   10.403  104.392   8.1414 -19.78468 13.20983 
1 1 1   -5  -27   17 f   46.428   11.566   26.114   12.264   26.114   12.264   0.0000   0.0000   46.428   11.566  ?   ?  0.000000 11.56602 
1 1 1   -5  -27   18 o   81.841   6.3826   77.673   11.880   68.317   17.391   85.858   16.267   75.991   10.244   85.729   8.3843 -9.737717 13.23757 
1 1 1   -5  -27   19 o  111.449   6.2263  143.644   15.844  129.166   22.370  158.218   22.445  105.055   9.3875  116.563   8.4570 -11.50733 12.63514 
1 1 1   -5  -27   20 o   12.900   6.2809 -10.6714   5.9606  -8.5685   7.9446 -13.3794   9.0157   16.921   7.9634   16.695   8.0295 0.2256832 11.30880 
1 1 1   -5  -27   21 o  183.208   9.9564  392.510   41.659   0.0000   0.0000  392.510   41.659  ?   ?   183.208   9.9564 0.000000 9.956395 
1 1 1   -5  -27   22 o  130.623   9.2324  199.720   27.468   0.0000   0.0000  199.720   27.468  ?   ?   130.623   9.2324 0.000000 9.232381 
1 1 1   -5  -27   23 o  125.475   6.6708  182.683   19.119  180.275   26.604  185.255   27.495  123.892   9.4382  125.541   9.6270 -1.648636 13.48179 
1 1 1   -5  -27   24 o  183.260   7.0979  390.048   29.763  410.185   43.334  372.066   40.949  186.672   10.165  177.798   10.088 8.874771 14.32089 
1 1 1   -5  -27   25 o  100.085   7.1408  116.973   16.276  133.987   25.002  104.459   21.442  106.102   10.413   93.661   10.148 12.44033 14.54025 
1 1 1   -5  -27   26 o  117.735   7.0894  161.962   19.046  171.388   27.913  153.750   26.053  119.912   10.252  113.592   10.110 6.319283 14.39892 
1 1 1   -5  -27   27 o   83.630   7.8301   82.682   14.837   91.551   22.272   75.607   19.894   86.594   11.504   78.635   11.365 7.959610 16.17114 
1 1 1   -5  -27   28 o   44.094   13.518   24.496   14.958   24.496   14.958   0.0000   0.0000   44.094   13.518  ?   ?  0.000000 13.51764 
1 1 1   -5  -27   29 o   96.531   6.9974  110.237   15.380  108.342   23.494  111.657   20.344   93.507   11.182   96.000   9.3632 -2.493340 14.58418 
1 1 1   -5  -27   30 o   60.506   8.5927   44.714   11.584   72.173   18.624   27.386   14.794   75.797   11.042   45.622   13.319 30.17514 17.30140 
1 1 1   -5  -27   31 o   74.004   12.236   71.237   20.034   71.237   20.034   0.0000   0.0000   74.004   12.236  ?   ?  0.000000 12.23634 
1 1 1   -5  -27   32 o   73.275   10.157   68.154   16.603   0.0000   0.0000   68.154   16.603  ?   ?    73.275   10.157 0.000000 10.15667 
1 1 1   -5  -27   33 o   92.686   7.0317  104.061   14.829  125.654   22.661   87.887   19.612   99.179   10.108   82.389   10.631 16.79049 14.66953 
1 1 1   -5  -27   34 o   62.429   10.677   51.742   14.731   0.0000   0.0000   51.742   14.731  ?   ?    62.429   10.677 0.000000 10.67683 
1 1 1   -5  -27   35 o   66.839   8.2837   56.757   12.421   54.619   18.617   58.472   16.675   60.697   13.705   64.991   11.619 -4.294193 17.96758 
1 1 1   -5  -27   36 o   31.001   10.848   12.808   9.5061   10.364   14.759   14.541   12.427   30.991   12.798   32.871   12.275 -1.880024 17.73348 
1 1 1   -5  -27   37 o   24.287   11.024  -1.4388   13.325  -1.4388   13.325   0.0000   0.0000   24.287   11.024  ?   ?  0.000000 11.02426 
1 1 1   -5  -27   38 o   45.693   13.122   33.702   14.468   33.702   14.468   0.0000   0.0000   45.693   13.122  ?   ?  0.000000 13.12206 
1 1 1   -5  -26    1 o  228.978   7.4040  602.992   38.814  611.806   56.068  594.882   53.786  230.239   10.652  227.068   10.360 3.171295 14.85884 
1 1 1   -5  -26    2 o  536.535   13.078  3324.01  160.861  3512.37  228.571  3139.16  226.426  549.369   18.174  518.935   19.066 30.43402 26.34017 
1 1 1   -5  -26    3 o   94.064   6.2576  102.042   13.417   92.268   19.699  110.499   18.324   88.997   9.8186   97.692   8.2596 -8.694534 12.83061 
1 1 1   -5  -26    4 o   68.153   6.6935   53.861   10.323   60.803   15.391   48.185   13.918   72.061   9.5515   63.968   9.8031 8.092911 13.68697 
1 1 1   -5  -26    5 o  507.466   12.599  2974.42  146.572  2658.54  208.003  3285.97  206.573  477.072   19.057  531.475   16.977 -54.40314 25.52217 
1 1 1   -5  -26    6 o  184.328   9.7551  392.407   41.075  392.407   41.075   0.0000   0.0000  184.328   9.7551  ?   ?  0.000000 9.755093 
1 1 1   -5  -26    7 o  156.803   9.3475  284.133   33.448  284.133   33.448   0.0000   0.0000  156.803   9.3475  ?   ?  0.000000 9.347524 
1 1 1   -5  -26    8 o  243.380   7.5877  681.838   42.283  712.786   60.479  652.246   59.139  248.345   10.648  237.499   10.891 10.84605 15.23114 
1 1 1   -5  -26    9 o  100.693   6.2339  116.934   14.319  126.010   20.604  108.454   19.915  104.253   8.7005   96.608   9.0992 7.644577 12.58948 
1 1 1   -5  -26   10 o  174.528   9.3998  352.151   37.469   0.0000   0.0000  352.151   37.469  ?   ?   174.528   9.3998 0.000000 9.399778 
1 1 1   -5  -26   11 o  370.641   13.952  1598.18  118.335   0.0000   0.0000  1598.18  118.335  ?   ?   370.641   13.952 0.000000 13.95195 
1 1 1   -5  -26   13 o  451.199   11.444  2359.48  118.277  2387.58  167.770  2331.71  166.772  451.372   16.240  445.993   16.339 5.378448 23.03711 
1 1 1   -5  -26   14 o  307.838   8.6879  1094.20   61.249  1151.25   87.163  1038.55   86.086  314.697   12.105  298.697   12.600 15.99911 17.47248 
1 1 1   -5  -26   15 o   62.510   6.5328   45.456   9.2235   38.022   13.285   52.374   12.816   56.386   10.668   66.828   8.5616 -10.44240 13.67905 
1 1 1   -5  -26   16 o   52.503   11.120   33.188   12.967   33.188   12.967   0.0000   0.0000   52.503   11.120  ?   ?  0.000000 11.11980 
1 1 1   -5  -26   17 o  252.401   7.7930  736.013   45.037  723.200   64.009  748.577   63.381  249.137   11.236  253.589   10.928 -4.452423 15.67419 
1 1 1   -5  -26   18 o  157.466   9.4001  288.352   33.778  288.352   33.778   0.0000   0.0000  157.466   9.4001  ?   ?  0.000000 9.400091 
1 1 1   -5  -26   19 o  136.215   9.0043  215.926   27.960  215.926   27.960   0.0000   0.0000  136.215   9.0043  ?   ?  0.000000 9.004328 
1 1 1   -5  -26   20 o  147.105   6.4394  250.023   21.663  260.641   31.118  240.038   30.176  149.616   9.1158  143.533   9.2196 6.082932 12.96531 
1 1 1   -5  -26   21 o   81.313   7.0394   76.933   12.993   72.180   17.550   82.697   19.327   78.133   10.029   83.649   10.296 -5.516876 14.37311 
1 1 1   -5  -26   22 o  194.486   10.136  442.314   45.034   0.0000   0.0000  442.314   45.034  ?   ?   194.486   10.136 0.000000 10.13578 
1 1 1   -5  -26   23 o   72.135   10.302   61.980   16.552   0.0000   0.0000   61.980   16.552  ?   ?    72.135   10.302 0.000000 10.30160 
1 1 1   -5  -26   24 o  136.851   6.6978  217.203   20.949  215.000   29.341  219.494   29.919  135.354   9.5166  136.738   9.6058 -1.384125 13.52173 
1 1 1   -5  -26   25 f   75.612   7.6060   67.048   13.005   48.778   17.808   87.929   19.038   63.021   12.764   86.112   9.8193 -23.09087 16.10396 
1 1 1   -5  -26   26 o  164.576   7.0360  315.170   26.484  323.326   38.311  307.705   36.653  165.373   10.155  161.411   9.9539 3.962006 14.21958 
1 1 1   -5  -26   27 o  159.387   9.9197  301.307   36.066  301.307   36.066   0.0000   0.0000  159.387   9.9197  ?   ?  0.000000 9.919711 
1 1 1   -5  -26   28 o   53.217   9.6718   34.552   11.365   55.762   18.702   22.133   14.310   66.795   12.677   42.438   13.258 24.35761 18.34335 
1 1 1   -5  -26   29 o   72.889   12.694   66.926   20.441   66.926   20.441   0.0000   0.0000   72.889   12.694  ?   ?  0.000000 12.69420 
1 1 1   -5  -26   30 o   29.548   10.617   9.3929   9.1582   20.756   15.780   3.6221   11.246   41.043   13.994   26.971   11.158 14.07145 17.89810 
1 1 1   -5  -26   31 o   88.012   7.1544   92.362   14.311  102.183   22.049   85.214   18.811   90.434   10.852   82.958   10.099 7.475800 14.82428 
1 1 1   -5  -26   32 o   40.714   10.050   21.252   9.3222   11.597   15.938   26.273   11.493   34.446   13.625   44.883   11.205 -10.43626 17.64112 
1 1 1   -5  -26   33 o   65.686   11.464   56.464   16.636   0.0000   0.0000   56.464   16.636  ?   ?    65.686   11.464 0.000000 11.46439 
1 1 1   -5  -26   34 o   42.629   10.502   24.114   10.195   22.858   15.518   25.068   13.524   40.546   13.876   42.435   12.822 -1.889229 18.89345 
1 1 1   -5  -26   35 o   74.845   7.7011   69.546   13.025   64.790   19.344   73.490   17.617   67.840   12.910   74.540   10.609 -6.700943 16.70958 
1 1 1   -5  -26   36 o   28.694   10.272   10.255   8.5638   9.2914   12.159   11.203   12.064   29.525   11.827   30.744   11.944 -1.218176 16.80937 
1 1 1   -5  -26   37 o   50.978   9.3129   34.508   10.482   41.639   16.483   29.666   13.583   52.124   13.639   44.566   12.688 7.558010 18.62813 
1 1 1   -5  -26   38 o   29.886   12.476   9.6427   14.242   9.6427   14.242   0.0000   0.0000   29.886   12.476  ?   ?  0.000000 12.47602 
1 1 1   -5  -26   39 o   58.948   14.261   57.976   19.060   57.976   19.060   0.0000   0.0000   58.948   14.261  ?   ?  0.000000 14.26101 
1 1 1   -5  -25    1 o  408.387   10.504  1919.95   98.257  2037.86  140.064  1805.70  137.876  419.919   14.572  395.091   15.251 24.82883 21.09379 
1 1 1   -5  -25    2 o   91.552   6.2640   96.651   13.068   96.575   19.243   96.716   17.802   91.182   9.3379   91.341   8.6027 -0.1590195 12.69656 
1 1 1   -5  -25    3 o  314.085   8.7698  1134.70   63.083  1157.92   90.077  1112.35   88.374  316.731   12.430  310.425   12.444 6.306000 17.58827 
1 1 1   -5  -25    4 o  240.913   7.5587  667.317   41.693  688.609   59.765  647.129   58.194  244.358   10.695  236.862   10.745 7.495407 15.16035 
1 1 1   -5  -25    5 o  194.071   6.8932  433.048   30.619  398.445   43.764  466.227   42.854  185.777   10.317  201.127   9.3197 -15.34979 13.90284 
1 1 1   -5  -25    6 o  247.920   10.998  709.404   62.353  709.404   62.353   0.0000   0.0000  247.920   10.998  ?   ?  0.000000 10.99844 
1 1 1   -5  -25    7 o   30.844   11.038   9.2864   9.8879   9.2864   9.8879   0.0000   0.0000   30.844   11.038  ?   ?  0.000000 11.03808 
1 1 1   -5  -25    8 o  193.881   9.9158  433.982   43.926  433.982   43.926   0.0000   0.0000  193.881   9.9158  ?   ?  0.000000 9.915812 
1 1 1   -5  -25    9 o  289.415   11.797  968.446   78.108   0.0000   0.0000  968.446   78.108  ?   ?   289.415   11.797 0.000000 11.79743 
1 1 1   -5  -25   10 o  164.392   6.5723  310.990   24.719  308.549   35.332  313.331   34.595  163.397   9.4730  164.701   9.1991 -1.303711 13.20457 
1 1 1   -5  -25   11 o  110.193   6.0897  139.911   15.323  143.579   21.956  136.428   21.396  111.339   8.6705  108.514   8.6730 2.825554 12.26375 
1 1 1   -5  -25   12 o  251.663   10.910  732.883   62.792   0.0000   0.0000  732.883   62.792  ?   ?   251.663   10.910 0.000000 10.90990 
1 1 1   -5  -25   13 o  124.402   8.9047  179.266   25.227   0.0000   0.0000  179.266   25.227  ?   ?   124.402   8.9047 0.000000 8.904694 
1 1 1   -5  -25   14 o  160.238   6.5624  295.754   24.055  295.958   34.314  295.558   33.732  159.883   9.4035  159.801   9.2475 0.8222961E-01 13.18870 
1 1 1   -5  -25   15 o  452.705   11.491  2375.97  119.154  2272.08  168.827  2479.09  168.193  439.885   16.773  460.020   15.973 -20.13513 23.16159 
1 1 1   -5  -25   16 o  229.989   7.4218  609.943   39.079  579.229   55.690  639.741   54.853  223.338   10.910  234.925   10.210 -11.58716 14.94216 
1 1 1   -5  -25   17 o  213.124   7.1951  523.936   35.103  546.787   49.955  501.647   49.337  217.079   10.066  207.823   10.389 9.256271 14.46532 
1 1 1   -5  -25   18 o  286.158   8.3303  946.578   54.589  977.202   77.629  916.622   76.779  289.569   11.719  280.333   11.975 9.236023 16.75468 
1 1 1   -5  -25   19 o  200.807   10.003  468.942   45.901  468.942   45.901   0.0000   0.0000  200.807   10.003  ?   ?  0.000000 10.00255 
1 1 1   -5  -25   20 o   38.217   11.712   17.092   11.229   17.092   11.229   0.0000   0.0000   38.217   11.712  ?   ?  0.000000 11.71156 
1 1 1   -5  -25   21 o   96.328   6.2949  107.412   13.825  122.878   20.137   93.625   19.013  102.638   8.6385   89.333   9.4260 13.30540 12.78570 
1 1 1   -5  -25   22 o  123.306   6.5967  175.933   18.579  144.954   25.840  209.087   26.732  111.109   10.261  133.998   8.7502 -22.88836 13.48512 
1 1 1   -5  -25   23 o   86.297   10.560   88.176   20.455   0.0000   0.0000   88.176   20.455  ?   ?    86.297   10.560 0.000000 10.55959 
1 1 1   -5  -25   24 o   26.550   11.510  -1.4261   12.944   0.0000   0.0000  -1.4261   12.944  ?   ?    26.550   11.510 0.000000 11.50974 
1 1 1   -5  -25   25 o   90.830   6.7672   95.981   13.990   99.826   19.938   92.252   19.635   91.973   9.5972   88.305   9.8677 3.667793 13.76508 
1 1 1   -5  -25   26 o  118.823   6.4355  163.844   17.465  182.663   24.460  144.272   24.945  124.898   8.5952  110.519   9.9521 14.37916 13.14996 
1 1 1   -5  -25   27 o   55.044   9.6525   36.573   11.736   65.068   19.206   19.590   14.827   73.126   11.863   41.008   13.561 32.11752 18.01752 
1 1 1   -5  -25   28 o  126.125   6.8264  185.589   19.664  191.565   29.290  180.686   26.532  126.819   10.160  123.460   9.4463 3.358994 13.87263 
1 1 1   -5  -25   29 o   68.264   7.6972   55.293   11.836   70.601   17.810   43.186   15.839   76.244   10.466   58.750   12.161 17.49465 16.04449 
1 1 1   -5  -25   30 o   80.392   11.869   80.421   21.217   80.421   21.217   0.0000   0.0000   80.392   11.869  ?   ?  0.000000 11.86928 
1 1 1   -5  -25   31 o  113.198   6.7710  151.271   17.490  139.996   24.936  162.191   24.539  106.869   10.306  115.751   9.3268 -8.881462 13.89958 
1 1 1   -5  -25   33 o   66.932   8.1542   54.784   12.254   28.191   18.463   75.719   16.382   45.335   15.137   78.116   9.3322 -32.78091 17.78297 
1 1 1   -5  -25   34 o   49.904   12.752   34.080   14.641   0.0000   0.0000   34.080   14.641  ?   ?    49.904   12.752 0.000000 12.75188 
1 1 1   -5  -25   35 o   36.562   10.417   17.740   9.1529   32.383   15.279   9.5449   11.431   47.611   13.423   29.969   11.631 17.64210 17.76160 
1 1 1   -5  -25   36 o   19.493   8.8587  -3.2824   8.6361  -6.4143   13.114  -0.8838   11.476   22.837   10.575   23.620   10.514 -0.7824554 14.91207 
1 1 1   -5  -25   37 o   60.834   8.8595   47.918   11.993   56.492   17.618   40.517   16.371   62.596   12.712   51.846   13.605 10.74978 18.62003 
1 1 1   -5  -25   38 o   27.796   10.714   8.9647   9.6495   12.373   14.763   6.4218   12.750   32.008   12.958   27.807   11.719 4.201561 17.47117 
1 1 1   -5  -25   39 o   47.993   13.186   36.391   14.951   36.391   14.951   0.0000   0.0000   47.993   13.186  ?   ?  0.000000 13.18573 
1 1 1   -5  -25   40 o   25.804   11.085   5.4437   11.793   5.4437   11.793   0.0000   0.0000   25.804   11.085  ?   ?  0.000000 11.08470 
1 1 1   -5  -24    1 f  317.888   12.408  1164.59   90.246   0.0000   0.0000  1164.59   90.246  ?   ?   317.888   12.408 0.000000 12.40772 
1 1 1   -5  -24    2 o  234.233   7.4540  630.434   39.975  629.640   57.363  631.184   55.737  233.776   10.732  234.098   10.412 -0.3220673 14.95298 
1 1 1   -5  -24    3 o  405.926   10.442  1895.60   97.090  2034.21  138.217  1760.58  136.412  419.839   14.382  390.374   15.273 29.46524 20.97840 
1 1 1   -5  -24    4 o  351.068   9.4586  1417.37   76.054  1369.52  108.353  1463.85  106.776  344.451   13.750  356.247   13.097 -11.79657 18.98883 
1 1 1   -5  -24    5 o  323.844   12.805  1209.99   94.877  1209.99   94.877   0.0000   0.0000  323.844   12.805  ?   ?  0.000000 12.80508 
1 1 1   -5  -24    6 o  149.405   6.4185  256.674   21.932  273.834   31.522  240.572   30.535  154.103   8.9616  144.375   9.2749 9.728531 12.89704 
1 1 1   -5  -24    7 o  183.219   6.7823  385.928   28.438  357.282   40.685  413.295   39.766  175.944   10.130  189.384   9.1868 -13.43973 13.67511 
1 1 1   -5  -24    9 o  234.344   10.645  633.732   57.038  633.732   57.038   0.0000   0.0000  234.344   10.645  ?   ?  0.000000 10.64513 
1 1 1   -5  -24   10 o   35.014   8.7652   14.655   7.0188   26.073   10.859   6.4616   9.1986   46.668   10.414   27.902   10.531 18.76581 14.81101 
1 1 1   -5  -24   11 o  311.680   8.7279  1118.60   62.300  1136.23   88.567  1101.33   87.651  313.416   12.351  308.541   12.417 4.874725 17.51403 
1 1 1   -5  -24   12 o  283.801   8.2728  927.440   53.765  902.417   76.449  951.929   75.628  279.244   11.970  286.915   11.522 -7.671234 16.61424 
1 1 1   -5  -24   13 o  131.053   8.9104  198.702   26.611   0.0000   0.0000  198.702   26.611  ?   ?   131.053   8.9104 0.000000 8.910430 
1 1 1   -5  -24   14 o  231.607   10.523  620.593   55.727   0.0000   0.0000  620.593   55.727  ?   ?   231.607   10.523 0.000000 10.52334 
1 1 1   -5  -24   15 o  172.763   6.6607  343.708   26.330  325.732   37.288  361.585   37.185  167.730   9.7395  176.840   9.2042 -9.110153 13.40054 
1 1 1   -5  -24   16 o  395.535   10.334  1809.46   93.622  1863.77  132.753  1755.72  132.054  399.701   14.512  387.751   14.884 11.94958 20.78754 
1 1 1   -5  -24   17 o  166.621   6.6069  319.921   25.187  276.413   35.587  363.588   35.652  154.286   10.117  177.295   8.7992 -23.00981 13.40842 
1 1 1   -5  -24   18 o  215.444   7.2011  535.301   35.516  528.734   50.590  541.683   49.872  213.419   10.371  216.093   10.095 -2.674408 14.47344 
1 1 1   -5  -24   19 o  148.968   6.4697  255.981   22.041  248.097   31.354  263.683   30.991  146.135   9.4093  150.756   9.0084 -4.620377 13.02639 
1 1 1   -5  -24   20 o  149.260   9.1445  258.835   31.139  258.835   31.139   0.0000   0.0000  149.260   9.1445  ?   ?  0.000000 9.144462 
1 1 1   -5  -24   21 o   89.028   8.9207   92.676   17.961   92.676   17.961   0.0000   0.0000   89.028   8.9207  ?   ?  0.000000 8.920667 
1 1 1   -5  -24   22 o  319.632   8.9474  1185.19   65.496  1154.81   92.872  1215.24   92.382  313.465   12.952  321.818   12.546 -8.353485 18.03210 
1 1 1   -5  -24   23 o   17.763   7.9041  -2.4548   6.4795  -3.1821   8.3819  -1.3746   10.214   20.170   8.9817   23.553   10.217 -3.383533 13.60384 
1 1 1   -5  -24   24 o   29.741   10.198   9.4730   8.3825   2.5209   10.443   22.067   14.056   26.123   10.774   43.085   13.083 -16.96160 16.94851 
1 1 1   -5  -24   25 o   85.135   10.611   86.031   20.261   0.0000   0.0000   86.031   20.261  ?   ?    85.135   10.611 0.000000 10.61097 
1 1 1   -5  -24   26 o   73.719   7.6476   63.697   12.737   50.796   17.406   78.566   18.686   64.604   12.200   81.309   10.253 -16.70528 15.93607 
1 1 1   -5  -24   27 o   54.262   9.0671   35.267   10.881   31.186   14.585   40.390   16.340   50.274   12.664   57.227   12.779 -6.952988 17.99090 
1 1 1   -5  -24   28 o  146.008   6.8264  248.030   22.786  255.194   33.622  241.946   30.987  146.854   10.047  143.217   9.4916 3.637329 13.82182 
1 1 1   -5  -24   29 o  116.664   10.462  162.838   27.683  162.838   27.683   0.0000   0.0000  116.664   10.462  ?   ?  0.000000 10.46196 
1 1 1   -5  -24   30 o   74.108   7.6464   65.081   12.804   65.031   18.162   65.131   18.054   72.747   11.254   72.841   11.167 -0.9334564E-01 15.85402 
1 1 1   -5  -24   32 o   96.818   7.1462  111.276   15.749   97.287   23.314  123.020   21.360   87.899   11.873  100.617   9.3681 -12.71751 15.12389 
1 1 1   -5  -24   33 o   75.165   7.4617   67.931   12.688   55.524   18.082   79.965   17.808   65.197   12.553   80.271   9.8860 -15.07379 15.97877 
1 1 1   -5  -24   34 o  103.362   7.0098  128.063   16.512  126.616   24.225  129.318   22.566   99.922   10.744  101.809   9.7890 -1.886490 14.53475 
1 1 1   -5  -24   35 o  113.932   10.351  165.528   26.741   0.0000   0.0000  165.528   26.741  ?   ?   113.932   10.351 0.000000 10.35121 
1 1 1   -5  -24   36 o  100.169   7.2217  122.509   16.472  133.750   23.957  112.429   22.685  101.420   10.454   92.455   10.913 8.965355 15.11208 
1 1 1   -5  -24   37 o   88.268   7.2542   96.119   14.549   87.532   20.523  104.796   20.630   80.171   11.495   89.150   10.282 -8.979256 15.42269 
1 1 1   -5  -24   38 o   35.261   10.665   17.149   9.3527   19.732   13.122   14.482   13.334   37.012   12.757   33.251   12.650 3.761005 17.96537 
1 1 1   -5  -24   39 o   54.233   8.5048   38.350   10.226   23.962   15.352   49.825   13.711   39.174   13.780   60.380   10.273 -21.20525 17.18796 
1 1 1   -5  -24   40 o   21.422   9.8251  -2.9339   10.943  -2.9339   10.943   0.0000   0.0000   21.422   9.8251  ?   ?  0.000000 9.825110 
1 1 1   -5  -24   41 o   23.695   10.570   1.4973   11.660   1.4973   11.660   0.0000   0.0000   23.695   10.570  ?   ?  0.000000 10.56955 
1 1 1   -5  -23    1 o  915.179   30.266  9778.73  634.102   0.0000   0.0000  9778.73  634.102  ?   ?   915.179   30.266 0.000000 30.26580 
1 1 1   -5  -23    2 o  241.636   10.580  672.009   58.464   0.0000   0.0000  672.009   58.464  ?   ?   241.636   10.580 0.000000 10.57986 
1 1 1   -5  -23    3 o  219.493   7.2513  553.418   36.437  535.927   52.312  569.900   50.780  215.722   10.611  222.528   9.9797 -6.806793 14.56647 
1 1 1   -5  -23    4 o   62.227   10.793   45.772   14.839   45.772   14.839   0.0000   0.0000   62.227   10.793  ?   ?  0.000000 10.79310 
1 1 1   -5  -23    5 o   68.098   6.8506   53.749   10.549   62.358   15.576   46.453   14.339   73.068   9.5253   62.767   10.324 10.30117 14.04687 
1 1 1   -5  -23    6 f  764.500   17.927  6753.82  314.191  6804.85  445.111  6703.15  443.560  763.850   25.455  758.060   25.561 5.789978 36.07335 
1 1 1   -5  -23    7 o  500.656   17.525  2901.02  200.832   0.0000   0.0000  2901.02  200.832  ?   ?   500.656   17.525 0.000000 17.52522 
1 1 1   -5  -23    8 o  261.505   7.8821  786.037   47.198  762.663   67.160  808.847   66.344  257.187   11.420  264.937   10.947 -7.749390 15.81905 
1 1 1   -5  -23    9 o  541.053   18.861  3399.46  233.578  3399.46  233.578   0.0000   0.0000  541.053   18.861  ?   ?  0.000000 18.86072 
1 1 1   -5  -23   10 o  428.924   15.615  2130.66  153.288  2130.66  153.288   0.0000   0.0000  428.924   15.615  ?   ?  0.000000 15.61548 
1 1 1   -5  -23   11 o  323.848   8.9429  1207.01   66.329  1251.72   94.354  1163.33   93.263  329.161   12.527  317.243   12.850 11.91745 17.94598 
1 1 1   -5  -23   12 o  441.817   11.242  2251.90  113.769  2049.93  161.289  2451.90  160.500  419.858   16.791  459.806   15.248 -39.94843 22.68110 
1 1 1   -5  -23   13 o  555.235   13.555  3566.75  172.536  3354.37  244.361  3777.90  243.644  535.214   19.951  568.758   18.712 -33.54401 27.35299 
1 1 1   -5  -23   14 o  255.159   11.028  752.767   64.354   0.0000   0.0000  752.767   64.354  ?   ?   255.159   11.028 0.000000 11.02797 
1 1 1   -5  -23   15 o  154.966   9.1720  277.666   32.438   0.0000   0.0000  277.666   32.438  ?   ?   154.966   9.1720 0.000000 9.172027 
1 1 1   -5  -23   16 f  287.644   8.3479  953.724   54.989  929.714   78.044  977.395   77.491  283.136   12.051  290.425   11.663 -7.288361 16.77073 
1 1 1   -5  -23   17 o  258.560   7.8537  770.570   46.498  790.943   66.150  750.674   65.371  261.248   11.070  254.457   11.234 6.790833 15.77225 
1 1 1   -5  -23   18 o   65.476   6.4749   49.789   9.5918   63.849   13.700   36.271   13.433   73.980   8.2166   55.018   11.035 18.96189 13.75815 
1 1 1   -5  -23   19 o   93.123   6.3456  100.237   13.466   94.625   19.190  105.680   18.900   89.999   9.4416   95.283   8.7504 -5.284142 12.87296 
1 1 1   -5  -23   20 o  204.062   7.0767  480.383   33.055  484.062   46.961  476.770   46.535  204.177   10.064  202.633   10.049 1.543533 14.22216 
1 1 1   -5  -23   21 o  331.015   13.104  1283.08   99.242  1283.08   99.242   0.0000   0.0000  331.015   13.104  ?   ?  0.000000 13.10414 
1 1 1   -5  -23   22 o  116.694   9.2040  158.728   24.423  158.728   24.423   0.0000   0.0000  116.694   9.2040  ?   ?  0.000000 9.204036 
1 1 1   -5  -23   23 o  194.502   7.0065  437.162   31.190  446.188   44.470  428.423   43.757  195.706   9.9446  191.747   9.9890 3.959152 14.09523 
1 1 1   -5  -23   24 o  211.859   7.2906  519.190   35.356  506.960   49.886  531.533   50.116  208.339   10.479  213.417   10.274 -5.077576 14.67480 
1 1 1   -5  -23   25 o  157.141   6.7336  285.687   24.201  276.638   33.983  294.999   34.472  153.867   9.6833  158.964   9.5030 -5.097519 13.56737 
1 1 1   -5  -23   26 o  123.085   9.6589  177.705   27.036   0.0000   0.0000  177.705   27.036  ?   ?   123.085   9.6589 0.000000 9.658946 
1 1 1   -5  -23   27 o   20.952   9.1188  -1.3027   8.1916   6.3481   10.580 -12.7541   12.944   28.809   11.188   21.866   10.251 6.942995 15.17359 
1 1 1   -5  -23   28 o   75.010   10.412   67.330   17.422   67.330   17.422   0.0000   0.0000   75.010   10.412  ?   ?  0.000000 10.41207 
1 1 1   -5  -23   29 o  137.468   6.8426  220.031   21.496  241.406   31.791  202.026   29.177  142.880   9.7644  130.633   9.8146 12.24736 13.84452 
1 1 1   -5  -23   30 o   91.140   7.4407   97.657   15.411   95.515   22.856   99.443   20.869   88.618   11.523   91.008   10.177 -2.390892 15.37367 
1 1 1   -5  -23   31 o   78.861   7.8906   73.868   14.074  104.117   21.018   49.284   18.948   92.838   10.035   62.064   13.686 30.77370 16.97095 
1 1 1   -5  -23   32 f   79.758   10.698   78.422   19.068   78.422   19.068   0.0000   0.0000   79.758   10.698  ?   ?  0.000000 10.69835 
1 1 1   -5  -23   33 o   35.457   11.130   15.622   10.073   22.292   15.708   10.965   13.127   41.858   13.962   32.978   12.550 8.879765 18.77351 
1 1 1   -5  -23   34 o   74.264   11.953   71.166   19.660   71.166   19.660   0.0000   0.0000   74.264   11.953  ?   ?  0.000000 11.95341 
1 1 1   -5  -23   35 o  107.968   6.9950  139.893   17.220  129.365   25.097  149.261   23.672  100.521   11.074  109.494   9.5255 -8.972816 14.60716 
1 1 1   -5  -23   37 o   73.007   7.7198   66.108   12.725   74.557   17.848   57.375   18.146   75.155   10.658   63.956   12.824 11.19927 16.67457 
1 1 1   -5  -23   38 o   24.521   9.8848   5.1590   8.5498   12.523   11.907  -2.6789   12.284   31.736   11.981   23.439   10.618 8.297258 16.00870 
1 1 1   -5  -23   39 o   29.239   10.803   10.628   9.5772   15.622   14.570   6.8291   12.709   34.139   13.163   28.180   11.776 5.959457 17.66224 
1 1 1   -5  -23   40 o   20.444   9.1519  -1.0296   8.8241 -10.6325   13.825   5.5720   11.463   21.474   10.223   26.254   11.090 -4.780577 15.08301 
1 1 1   -5  -23   41 o   33.131   13.175   16.287   14.979   16.287   14.979   0.0000   0.0000   33.131   13.175  ?   ?  0.000000 13.17548 
1 1 1   -5  -23   42 o   30.905   12.113   13.611   12.495   13.611   12.495   0.0000   0.0000   30.905   12.113  ?   ?  0.000000 12.11285 
1 1 1   -5  -22    1 o   86.368   6.0820   85.973   11.965   72.406   16.943   99.471   16.900   78.850   9.5688   92.767   8.0256 -13.91698 12.48884 
1 1 1   -5  -22    2 o  461.976   11.535  2451.27  122.166  2499.05  173.701  2404.51  171.853  465.703   16.295  456.778   16.438 8.925873 23.14651 
1 1 1   -5  -22    4 o  312.245   8.7366  1119.83   62.476  1105.81   89.146  1133.38   87.583  309.939   12.573  313.824   12.197 -3.885254 17.51705 
1 1 1   -5  -22    5 o  137.438   6.3690  217.132   20.012  203.751   28.994  229.307   27.656  132.874   9.5828  141.087   8.5915 -8.213623 12.87029 
1 1 1   -5  -22    6 o  555.935   19.096  3571.60  243.013   0.0000   0.0000  3571.60  243.013  ?   ?   555.935   19.096 0.000000 19.09643 
1 1 1   -5  -22    7 o  419.666   10.739  2024.96  103.234  2008.17  146.702  2041.44  145.299  417.248   15.363  420.741   15.089 -3.493469 21.53373 
1 1 1   -5  -22    8 o  150.416   6.4041  260.053   22.032  244.020   31.793  274.867   30.560  145.436   9.5894  154.477   8.6642 -9.041046 12.92380 
1 1 1   -5  -22    9 o  210.603   7.1285  509.656   34.366  508.094   49.073  511.159   48.143  210.005   10.224  210.662   9.9974 -0.6575012 14.29963 
1 1 1   -5  -22   10 o  352.632   13.514  1435.15  109.044  1435.15  109.044   0.0000   0.0000  352.632   13.514  ?   ?  0.000000 13.51412 
1 1 1   -5  -22   11 o  418.076   15.295  2021.83  146.342  2021.83  146.342   0.0000   0.0000  418.076   15.295  ?   ?  0.000000 15.29490 
1 1 1   -5  -22   12 o   33.634   11.703   11.632   11.054   11.632   11.054   0.0000   0.0000   33.634   11.703  ?   ?  0.000000 11.70293 
1 1 1   -5  -22   13 o  361.658   9.6373  1506.24   79.829  1591.28  113.404  1422.70  112.395  370.946   13.358  350.563   14.014 20.38309 19.36004 
1 1 1   -5  -22   14 o  191.712   6.8944  422.785   30.251  446.413   43.101  399.845   42.469  196.682   9.5882  186.060   9.9934 10.62245 13.84922 
1 1 1   -5  -22   15 o  285.392   11.746  942.082   76.686   0.0000   0.0000  942.082   76.686  ?   ?   285.392   11.746 0.000000 11.74641 
1 1 1   -5  -22   16 o   34.973   10.566   14.207   9.1834   0.0000   0.0000   14.207   9.1834  ?   ?    34.973   10.566 0.000000 10.56577 
1 1 1   -5  -22   17 o  299.080   8.5340  1031.12   58.451  943.370   82.886  1117.93   82.441  285.068   12.715  310.692   11.595 -25.62387 17.20834 
1 1 1   -5  -22   18 o  144.356   6.4282  240.058   21.219  224.833   30.178  254.946   29.842  139.271   9.5092  148.456   8.8082 -9.185181 12.96182 
1 1 1   -5  -22   19 o  135.471   6.3643  211.518   19.710  220.983   28.085  202.333   27.667  138.118   8.9176  132.091   9.1941 6.026657 12.80840 
1 1 1   -5  -22   20 o  207.433   7.0994  496.099   33.710  466.929   47.695  525.216   47.651  200.557   10.409  212.888   9.7901 -12.33159 14.28994 
1 1 1   -5  -22   21 o  180.158   6.7603  374.316   27.871  358.546   39.432  390.059   39.398  175.715   9.8283  183.395   9.4025 -7.680054 13.60154 
1 1 1   -5  -22   22 o  190.999   9.8384  423.936   42.933  423.936   42.933   0.0000   0.0000  190.999   9.8384  ?   ?  0.000000 9.838442 
1 1 1   -5  -22   23 o  140.023   9.1129  228.046   29.093  228.046   29.093   0.0000   0.0000  140.023   9.1129  ?   ?  0.000000 9.112856 
1 1 1   -5  -22   24 f   68.547   6.7963   54.724   10.539   45.676   15.900   61.816   14.076   61.575   11.691   72.567   8.6302 -10.99273 14.53160 
1 1 1   -5  -22   25 o   82.592   6.8780   79.278   12.905   75.497   18.273   83.041   18.227   79.917   10.207   84.003   9.6394 -4.086075 14.03894 
1 1 1   -5  -22   26 o  210.141   10.399  516.548   49.940   0.0000   0.0000  516.548   49.940  ?   ?   210.141   10.399 0.000000 10.39900 
1 1 1   -5  -22   28 o   76.864   7.4605   69.135   12.981   54.175   17.785   86.190   18.990   66.794   12.058   85.303   9.8942 -18.50893 15.59798 
1 1 1   -5  -22   29 o  177.751   6.8336  366.939   27.794  360.590   39.205  373.355   39.409  175.001   9.8116  178.140   9.6867 -3.138535 13.78768 
1 1 1   -5  -22   30 o   19.812   9.3818 -12.8983   11.345   0.0000   0.0000 -12.8983   11.345  ?   ?    19.812   9.3818 0.000000 9.381796 
1 1 1   -5  -22   31 o  119.176   6.9477  166.252   18.899  173.749   27.638  159.668   25.901  120.478   10.100  115.573   9.8703 4.905602 14.12195 
1 1 1   -5  -22   32 o   94.398   10.156  108.061   21.633  108.061   21.633   0.0000   0.0000   94.398   10.156  ?   ?  0.000000 10.15624 
1 1 1   -5  -22   33 o   98.419   10.769  119.293   23.900  119.293   23.900   0.0000   0.0000   98.419   10.769  ?   ?  0.000000 10.76870 
1 1 1   -5  -22   34 o   74.997   7.8879   67.807   13.359   72.230   19.662   64.015   18.206   75.294   11.777   70.911   11.600 4.383446 16.53051 
1 1 1   -5  -22   35 o   93.142   7.5159  104.485   15.912  103.836   22.377  105.149   22.631   90.437   11.021   90.965   11.081 -0.5282364 15.62819 
1 1 1   -5  -22   36 o   19.801   8.8075  -1.8614   8.0364  -7.0339   11.323   3.3894   11.408   21.264   9.8390   26.353   11.094 -5.089430 14.82871 
1 1 1   -5  -22   37 o   42.199   13.269   25.053   14.311   0.0000   0.0000   25.053   14.311  ?   ?    42.199   13.269 0.000000 13.26885 
1 1 1   -5  -22   38 o   34.875   10.632   16.356   9.2706   24.274   12.911   7.9287   13.320   41.313   12.538   29.663   12.195 11.64967 17.48996 
1 1 1   -5  -22   39 o   86.913   7.5259   93.989   14.847   71.554   21.997  112.766   20.123   69.069   14.361   93.081   9.5666 -24.01208 17.25579 
1 1 1   -5  -22   40 o   18.071   8.2845  -3.5775   7.7694  -4.7770   10.802  -2.2917   11.184   20.915   9.6535   22.333   10.122 -1.417826 13.98742 
1 1 1   -5  -22   41 o   32.203   10.678   14.702   9.1913   19.034   12.940   10.290   13.058   35.394   12.631   29.589   12.109 5.804861 17.49804 
1 1 1   -5  -22   42 o   22.891   10.657  -4.4886   13.598  -4.4886   13.598   0.0000   0.0000   22.891   10.657  ?   ?  0.000000 10.65692 
1 1 1   -5  -21    1 o  471.519   11.727  2552.66  126.765  2558.59  180.155  2546.85  178.404  471.369   16.698  470.301   16.573 1.068176 23.52678 
1 1 1   -5  -21    2 o  864.058   28.569  8654.10  565.122  8654.10  565.122   0.0000   0.0000  864.058   28.569  ?   ?  0.000000 28.56920 
1 1 1   -5  -21    3 o   87.626   6.3447   88.517   12.659   77.643   18.662   97.785   17.228   81.617   10.196   91.954   8.2608 -10.33622 13.12231 
1 1 1   -5  -21    4 o  317.997   12.414  1163.27   90.321   0.0000   0.0000  1163.27   90.321  ?   ?   317.997   12.414 0.000000 12.41369 
1 1 1   -5  -21    5 o  781.097   25.921  7068.12  463.512   0.0000   0.0000  7068.12  463.512  ?   ?   781.097   25.921 0.000000 25.92142 
1 1 1   -5  -21    6 o  368.795   9.7383  1562.32   82.260  1658.06  117.062  1468.92  115.618  379.573   13.475  357.162   14.149 22.41086 19.53846 
1 1 1   -5  -21    7 o  632.729   15.057  4606.10  218.400  4670.90  309.589  4541.91  308.144  635.633   21.276  626.733   21.479 8.899597 30.23281 
1 1 1   -5  -21    8 f  418.897   10.746  2016.88  103.111  1897.18  146.414  2134.67  145.234  405.614   15.776  430.449   14.740 -24.83447 21.59035 
1 1 1   -5  -21    9 o  100.562   6.3300  116.468   14.519  111.885   20.840  120.790   20.238   98.268   9.3643  102.206   8.7209 -3.938240 12.79621 
1 1 1   -5  -21   10 o  388.930   10.191  1739.24   90.782  1508.14  128.781  1967.52  127.993  361.378   15.582  413.208   13.530 -51.83002 20.63618 
1 1 1   -5  -21   11 o  193.336   9.8960  430.687   43.714  430.687   43.714   0.0000   0.0000  193.336   9.8960  ?   ?  0.000000 9.896009 
1 1 1   -5  -21   12 o  480.805   17.063  2676.86  187.774  2676.86  187.774   0.0000   0.0000  480.805   17.063  ?   ?  0.000000 17.06308 
1 1 1   -5  -21   13 o  354.186   9.5231  1443.57   77.253  1355.03  109.631  1530.90  108.877  342.359   13.998  364.128   13.064 -21.76886 19.14740 
1 1 1   -5  -21   14 o  273.087   8.0687  857.812   50.458  894.594   71.830  821.982   70.895  278.428   11.277  266.814   11.618 11.61380 16.19137 
1 1 1   -5  -21   15 o  197.016   6.9573  446.456   31.373  466.700   44.657  426.728   44.086  201.113   9.7149  192.243   10.038 8.870468 13.96939 
1 1 1   -5  -21   16 o  297.047   12.030  1020.66   81.750   0.0000   0.0000  1020.66   81.750  ?   ?   297.047   12.030 0.000000 12.02988 
1 1 1   -5  -21   17 o  203.456   9.9645  478.364   46.334   0.0000   0.0000  478.364   46.334  ?   ?   203.456   9.9645 0.000000 9.964538 
1 1 1   -5  -21   18 o  569.093   13.872  3759.30  180.972  3623.59  256.154  3894.54  255.713  554.527   20.184  575.497   19.410 -20.97052 28.00267 
1 1 1   -5  -21   19 o   81.887   6.3279   77.539   11.787   76.250   16.409   78.914   16.942   80.832   9.0079   82.227   9.1423 -1.394958 12.83448 
1 1 1   -5  -21   20 f   49.577   7.9554   29.019   8.7357   32.828   12.702   25.601   12.033   52.305   10.945   46.115   11.439 6.190689 15.83163 
1 1 1   -5  -21   21 o   33.901   8.7670   13.764   6.8637   0.3191   10.957   22.448   8.8056   25.463   10.803   43.282   9.1608 -17.81849 14.16449 
1 1 1   -5  -21   22 o  161.088   6.5663  299.266   24.198  340.697   34.783  260.408   33.685  171.476   8.8786  149.652   9.8739 21.82426 13.27865 
1 1 1   -5  -21   23 o   70.496   10.288   58.829   16.136   58.829   16.136   0.0000   0.0000   70.496   10.288  ?   ?  0.000000 10.28763 
1 1 1   -5  -21   24 o   64.609   9.8640   49.508   14.148   49.508   14.148   0.0000   0.0000   64.609   9.8640  ?   ?  0.000000 9.863994 
1 1 1   -5  -21   25 o  135.373   6.4442  211.742   19.941  213.083   28.540  210.462   27.874  135.234   9.2619  134.434   9.0982 0.7995758 12.98305 
1 1 1   -5  -21   26 o  197.542   7.0259  451.226   31.766  482.643   45.434  421.181   44.432  203.494   9.7679  189.906   10.244 13.58765 14.15446 
1 1 1   -5  -21   27 o   63.841   7.6662   47.843   10.995   49.295   14.352   45.779   17.109   64.294   10.067   61.315   12.594 2.978863 16.12324 
1 1 1   -5  -21   28 o  233.321   10.893  639.600   58.103   0.0000   0.0000  639.600   58.103  ?   ?   233.321   10.893 0.000000 10.89304 
1 1 1   -5  -21   29 o  140.018   9.6437  230.323   30.765   0.0000   0.0000  230.323   30.765  ?   ?   140.018   9.6437 0.000000 9.643658 
1 1 1   -5  -21   30 o   79.183   7.2825   73.456   13.071   61.116   17.849   87.730   19.196   71.036   11.342   85.852   9.9366 -14.81530 15.07893 
1 1 1   -5  -21   31 o  117.021   6.9717  159.960   18.618  154.451   27.243  164.788   25.502  113.609   10.582  117.841   9.5212 -4.231888 14.23487 
1 1 1   -5  -21   32 o   33.433   10.787   13.187   9.4086   14.394   13.302   11.979   13.309   36.125   12.816   34.389   12.730 1.735394 18.06407 
1 1 1   -5  -21   33 o   46.829   10.536   27.460   11.037   29.778   16.566   25.610   14.799   47.995   14.117   44.804   13.385 3.190273 19.45394 
1 1 1   -5  -21   34 o  167.126   10.351  341.711   39.464  341.711   39.464   0.0000   0.0000  167.126   10.351  ?   ?  0.000000 10.35121 
1 1 1   -5  -21   35 o   52.588   10.605   35.218   12.343   33.984   17.443   36.456   17.469   49.994   14.424   51.805   14.260 -1.810551 20.28344 
1 1 1   -5  -21   36 o   88.489   7.7065   94.830   15.477   83.699   22.031  105.675   21.748   79.827   12.445   91.380   10.577 -11.55250 16.33207 
1 1 1   -5  -21   37 o   24.270   9.9373   3.8972   8.8000  -3.5425   12.065   12.354   12.863   23.390   10.566   32.864   12.442 -9.474623 16.32344 
1 1 1   -5  -21   38 o   32.668   11.682   13.470   11.074   0.0000   0.0000   13.470   11.074  ?   ?    32.668   11.682 0.000000 11.68242 
1 1 1   -5  -21   39 f   61.909   8.7474   48.995   12.069   37.429   18.200   58.074   16.124   49.207   14.876   65.529   11.131 -16.32237 18.57972 
1 1 1   -5  -21   40 o   29.355   10.750   10.710   9.4484   4.2503   14.585   15.382   12.403   28.100   12.199   33.744   12.323 -5.644556 17.34011 
1 1 1   -5  -21   41 o   41.012   10.795   23.963   10.285   20.274   15.623   26.785   13.665   36.516   13.737   41.666   12.946 -5.149712 18.87599 
1 1 1   -5  -21   42 f   28.887   10.827   11.023   9.6847   29.611   14.825  -2.8153   12.791   42.508   13.523   23.028   10.584 19.47978 17.17233 
1 1 1   -5  -21   43 o   21.239   10.054  -8.1581   13.003  -8.1581   13.003   0.0000   0.0000   21.239   10.054  ?   ?  0.000000 10.05362 
1 1 1   -5  -20    1 o  563.667   19.403  3660.19  250.349  3660.19  250.349   0.0000   0.0000  563.667   19.403  ?   ?  0.000000 19.40314 
1 1 1   -5  -20    2 o  283.240   8.1998  920.979   53.186  908.626   75.961  932.859   74.493  281.098   11.814  284.857   11.431 -3.759247 16.43888 
1 1 1   -5  -20    3 o   41.376   7.5220   20.246   6.8720   17.857   9.3436   23.061   10.142   38.776   10.327   43.952   10.255 -5.175388 14.55366 
1 1 1   -5  -20    4 o  237.887   10.467  650.705   56.940   0.0000   0.0000  650.705   56.940  ?   ?   237.887   10.467 0.000000 10.46675 
1 1 1   -5  -20    5 o  833.075   27.496  8034.82  524.395   0.0000   0.0000  8034.82  524.395  ?   ?   833.075   27.496 0.000000 27.49609 
1 1 1   -5  -20    6 f  579.762   19.763  3876.13  262.286   0.0000   0.0000  3876.13  262.286  ?   ?   579.762   19.763 0.000000 19.76337 
1 1 1   -5  -20    7 o  630.046   14.977  4563.89  216.324  4710.81  306.680  4418.40  305.183  638.838   20.969  618.549   21.555 20.28949 30.07220 
1 1 1   -5  -20    8 o  483.373   12.009  2683.84  133.074  2516.07  188.799  2849.48  187.598  467.116   17.663  497.331   16.477 -30.21500 24.15511 
1 1 1   -5  -20    9 o  446.480   11.254  2291.09  115.097  2306.29  163.395  2276.12  162.156  447.354   15.958  444.417   15.942 2.937012 22.55699 
1 1 1   -5  -20   10 f  249.446   7.6910  714.670   43.928  735.028   62.590  694.907   61.667  252.730   10.828  245.708   10.976 7.020966 15.41798 
1 1 1   -5  -20   11 o  454.163   11.436  2372.26  118.967  2274.01  168.745  2469.36  167.749  443.815   16.615  462.659   15.839 -18.84381 22.95525 
1 1 1   -5  -20   12 o  283.071   11.721  923.144   75.895  923.144   75.895   0.0000   0.0000  283.071   11.721  ?   ?  0.000000 11.72078 
1 1 1   -5  -20   13 o  347.406   13.346  1392.55  106.093  1392.55  106.093   0.0000   0.0000  347.406   13.346  ?   ?  0.000000 13.34625 
1 1 1   -5  -20   14 o  239.979   7.5635  662.034   41.558  645.107   59.102  678.588   58.446  236.511   10.930  242.636   10.533 -6.124390 15.17920 
1 1 1   -5  -20   15 o  180.734   6.7682  375.605   27.993  350.969   39.834  399.641   39.345  174.361   10.008  186.187   9.2471 -11.82596 13.62588 
1 1 1   -5  -20   16 o   50.624   7.4550   30.076   8.3929   29.961   11.404   30.211   12.397   50.102   10.274   50.230   11.066 -0.1277199 15.09951 
1 1 1   -5  -20   17 o  362.868   13.740  1525.98  114.089   0.0000   0.0000  1525.98  114.089  ?   ?   362.868   13.740 0.000000 13.73979 
1 1 1   -5  -20   18 o  226.683   10.422  593.937   54.012   0.0000   0.0000  593.937   54.012  ?   ?   226.683   10.422 0.000000 10.42153 
1 1 1   -5  -20   19 f  216.003   7.2202  537.208   35.702  552.709   50.747  522.017   50.238  218.625   10.153  212.418   10.348 6.206421 14.49702 
1 1 1   -5  -20   20 o   32.678   9.0195   12.686   6.9777   14.362   11.181   11.617   8.9304   35.937   11.771   32.290   10.516 3.646843 15.78459 
1 1 1   -5  -20   21 o   22.729   8.9617   3.3232   6.8751   16.230   10.396  -6.7093   9.1655   37.284   11.237   19.557   8.9779 17.72685 14.38291 
1 1 1   -5  -20   22 o  246.605   7.6922  701.613   43.433  777.434   61.730  627.279   61.122  258.912   10.422  232.217   11.518 26.69501 15.53278 
1 1 1   -5  -20   23 o   47.036   8.3452   26.294   8.6688   23.107   12.826   28.974   11.762   43.918   12.269   49.044   10.758 -5.126213 16.31767 
1 1 1   -5  -20   25 o   73.414   10.195   63.751   16.696   63.751   16.696   0.0000   0.0000   73.414   10.195  ?   ?  0.000000 10.19519 
1 1 1   -5  -20   26 o  193.594   10.006  436.731   44.255  436.731   44.255   0.0000   0.0000  193.594   10.006  ?   ?  0.000000 10.00565 
1 1 1   -5  -20   27 o  257.363   7.8954  767.283   46.527  774.392   65.887  760.211   65.713  257.192   11.202  254.785   11.279 2.406616 15.89603 
1 1 1   -5  -20   28 o  184.647   9.8593  398.582   41.582   0.0000   0.0000  398.582   41.582  ?   ?   184.647   9.8593 0.000000 9.859285 
1 1 1   -5  -20   29 o   93.339   10.130  102.995   21.328   0.0000   0.0000  102.995   21.328  ?   ?    93.339   10.130 0.000000 10.12974 
1 1 1   -5  -20   30 o   54.976   8.1815   35.915   9.9973   41.188   14.285   30.852   13.996   58.209   11.110   50.039   12.292 8.170128 16.56869 
1 1 1   -5  -20   31 o   68.898   7.6646   55.955   11.901   48.972   16.243   64.050   17.487   63.274   11.626   72.857   10.796 -9.583080 15.86596 
1 1 1   -5  -20   32 o   31.850   10.855   11.348   9.4933   15.349   13.066   6.8753   13.816   36.881   12.729   31.553   12.619 5.327543 17.92367 
1 1 1   -5  -20   33 o   81.718   8.1590   79.493   15.080   86.370   21.279   72.553   21.376   83.824   11.366   76.089   12.702 7.735153 17.04489 
1 1 1   -5  -20   34 o  203.818   7.4752  490.890   34.868  497.099   49.514  484.782   49.110  201.928   10.735  199.348   10.787 2.580307 15.21793 
1 1 1   -5  -20   35 o   50.615   14.297   34.347   17.316   34.347   17.316   0.0000   0.0000   50.615   14.297  ?   ?  0.000000 14.29712 
1 1 1   -5  -20   36 o   49.445   10.634   31.390   11.695   49.201   16.639   13.999   16.442   61.276   12.273   36.155   13.972 25.12020 18.59735 
1 1 1   -5  -20   37 o   63.181   8.9830   49.841   12.645   42.400   18.253   56.706   17.533   54.888   14.348   65.407   12.140 -10.51894 18.79490 
1 1 1   -5  -20   38 o   44.637   10.279   26.236   10.301   7.1476   15.555   41.144   13.747   31.028   13.002   55.619   11.170 -24.59143 17.14113 
1 1 1   -5  -20   39 o   31.162   12.109   10.935   12.401   0.0000   0.0000   10.935   12.401  ?   ?    31.162   12.109 0.000000 12.10919 
1 1 1   -5  -20   40 o   31.266   10.898   12.644   9.5883   7.9377   14.767   16.074   12.607   30.277   12.676   34.581   12.453 -4.303745 17.76978 
1 1 1   -5  -20   41 o   43.434   10.138   25.871   9.9100   39.633   16.287   17.781   12.488   50.759   13.687   35.284   12.427 15.47591 18.48641 
1 1 1   -5  -20   42 o   65.392   8.5086   55.982   12.453   61.536   18.567   51.441   16.788   63.458   13.194   58.139   12.930 5.319202 18.47383 
1 1 1   -5  -20   43 o   34.850   11.099   17.848   9.9845   24.718   15.325   12.780   13.161   38.735   13.755   30.960   12.338 7.775478 18.47713 
1 1 1   -5  -19    1 o  998.646   32.718 11554.48  748.018 11554.48  748.018   0.0000   0.0000  998.646   32.718  ?   ?  0.000000 32.71811 
1 1 1   -5  -19    2 o  228.605   7.3027  599.925   38.222  604.352   54.726  595.709   53.406  229.268   10.440  227.631   10.261 1.636795 14.63799 
1 1 1   -5  -19    3 o  521.828   18.022  3134.55  215.271   0.0000   0.0000  3134.55  215.271  ?   ?   521.828   18.022 0.000000 18.02232 
1 1 1   -5  -19    4 f  486.204   11.989  2713.44  133.635  2836.65  189.788  2592.29  188.198  496.513   16.698  474.548   17.329 21.96503 24.06441 
1 1 1   -5  -19    5 o  353.291   9.4414  1432.97   76.397  1496.60  108.856  1371.22  107.245  360.781   13.184  345.284   13.575 15.49701 18.92355 
1 1 1   -5  -19    6 o  378.686   13.993  1649.41  121.267   0.0000   0.0000  1649.41  121.267  ?   ?   378.686   13.993 0.000000 13.99302 
1 1 1   -5  -19    7 o  321.100   12.506  1185.71   91.882   0.0000   0.0000  1185.71   91.882  ?   ?   321.100   12.506 0.000000 12.50610 
1 1 1   -5  -19    8 f  974.094   22.465 10943.71  501.664 10629.09  710.118 11257.17  708.803  956.259   32.440  984.548   31.445 -28.28888 45.17898 
1 1 1   -5  -19    9 o  371.312   9.8198  1583.49   83.514  1520.96  118.664  1644.85  117.557  363.494   14.268  378.102   13.585 -14.60864 19.70078 
1 1 1   -5  -19   10 o  222.166   7.2838  566.804   37.046  507.906   52.642  624.596   52.145  210.029   10.971  233.064   9.7815 -23.03477 14.69853 
1 1 1   -5  -19   11 o  273.278   8.0770  857.702   50.545  841.836   71.925  873.183   71.046  270.448   11.628  275.480   11.274 -5.031769 16.19600 
1 1 1   -5  -19   12 o   44.389   8.7853   23.414   8.6232   25.528   12.335   21.393   12.060   46.237   11.645   42.552   11.900 3.684593 16.65036 
1 1 1   -5  -19   13 o  161.692   6.5845  300.472   24.356  245.635   34.697  353.742   34.198  145.833   10.448  175.319   8.5344 -29.48575 13.49036 
1 1 1   -5  -19   14 o  314.126   12.513  1137.73   89.930  1137.73   89.930   0.0000   0.0000  314.126   12.513  ?   ?  0.000000 12.51323 
1 1 1   -5  -19   15 o  214.177   7.1842  527.268   35.223  520.449   50.120  533.922   49.512  212.468   10.321  215.238   10.062 -2.769333 14.41436 
1 1 1   -5  -19   16 o  117.872   6.2192  159.932   16.746  168.311   23.586  151.415   23.780  120.705   8.5796  114.390   9.1442 6.315437 12.53903 
1 1 1   -5  -19   17 o  127.152   6.2645  186.088   18.204  192.051   26.273  180.582   25.247  128.905   8.9461  124.987   8.8689 3.917885 12.59728 
1 1 1   -5  -19   18 o  375.809   9.9300  1628.10   85.474  1567.98  121.075  1687.84  120.683  367.647   14.393  381.636   13.817 -13.98965 19.95202 
1 1 1   -5  -19   19 o  127.711   8.9231  188.720   25.960   0.0000   0.0000  188.720   25.960  ?   ?   127.711   8.9231 0.000000 8.923062 
1 1 1   -5  -19   20 o  372.115   9.8585  1598.36   84.024  1796.18  119.238  1403.23  118.422  393.394   13.241  347.064   14.919 46.33017 19.94716 
1 1 1   -5  -19   21 o  214.604   7.2154  530.497   35.447  579.534   50.440  482.647   49.825  223.849   9.8534  204.076   10.687 19.77264 14.53648 
1 1 1   -5  -19   22 o  384.324   10.115  1708.72   89.043  1894.55  126.291  1525.02  125.564  403.177   13.684  360.969   15.208 42.20883 20.45800 
1 1 1   -5  -19   23 o  182.296   6.7793  383.105   28.282  388.394   40.057  377.848   39.936  183.033   9.5799  180.501   9.6867 2.531876 13.62377 
1 1 1   -5  -19   24 o   69.693   6.6629   56.442   10.516   52.071   14.782   60.920   14.962   66.321   10.036   71.992   9.2817 -5.671097 13.67014 
1 1 1   -5  -19   25 o  129.158   9.2243  194.103   27.132  194.103   27.132   0.0000   0.0000  129.158   9.2243  ?   ?  0.000000 9.224278 
1 1 1   -5  -19   26 o  347.389   13.575  1418.61  107.900  1418.61  107.900   0.0000   0.0000  347.389   13.575  ?   ?  0.000000 13.57510 
1 1 1   -5  -19   27 o  238.250   10.801  662.787   58.840   0.0000   0.0000  662.787   58.840  ?   ?   238.250   10.801 0.000000 10.80119 
1 1 1   -5  -19   28 o   66.096   7.0005   51.019   10.446   62.955   15.745   41.634   13.962   72.962   9.6495   58.853   10.744 14.10925 14.44127 
1 1 1   -5  -19   29 o  162.444   6.7783  305.525   25.186  302.712   35.437  308.396   35.803  160.869   9.6537  162.375   9.6621 -1.505692 13.65832 
1 1 1   -5  -19   30 f   86.519   10.369   88.872   20.156   0.0000   0.0000   88.872   20.156  ?   ?    86.519   10.369 0.000000 10.36862 
1 1 1   -5  -19   31 o  136.682   6.8564  217.179   21.415  187.765   29.210  251.360   31.488  125.979   10.202  146.178   9.4472 -20.19852 13.90402 
1 1 1   -5  -19   32 o   86.493   7.3312   87.763   14.400   84.058   18.917   92.866   22.204   83.799   10.047   87.661   11.313 -3.861626 15.13021 
1 1 1   -5  -19   33 o  104.661   7.3851  128.804   17.605  123.841   24.792  133.852   25.005  101.157   10.861  105.386   10.489 -4.229080 15.09902 
1 1 1   -5  -19   34 o  152.780   6.9427  274.262   24.252  289.832   33.944  258.027   34.663  155.374   9.5765  145.959   10.428 9.414413 14.15827 
1 1 1   -5  -19   35 o   69.080   8.2699   57.572   12.836   61.131   17.372   53.292   19.050   69.826   11.234   63.977   13.418 5.848667 17.49996 
1 1 1   -5  -19   36 o   80.658   11.629   82.742   20.882   82.742   20.882   0.0000   0.0000   80.658   11.629  ?   ?  0.000000 11.62908 
1 1 1   -5  -19   37 o   52.494   9.4660   34.716   10.972   34.094   16.580   35.201   14.635   49.774   13.966   51.291   12.551 -1.516750 18.77688 
1 1 1   -5  -19   38 o   28.751   10.804   8.8894   9.6582   8.3841   14.431   9.2993   12.998   31.261   12.754   30.978   12.288 0.2838078 17.71047 
1 1 1   -5  -19   39 o   29.812   10.782   10.610   9.4623   20.763   14.715   3.4521   12.356   38.818   13.502   26.804   11.426 12.01433 17.68799 
1 1 1   -5  -19   40 o   46.561   12.996   31.285   14.397   0.0000   0.0000   31.285   14.397  ?   ?    46.561   12.996 0.000000 12.99562 
1 1 1   -5  -19   41 o   21.571   9.3812   0.7081   8.6561   2.3621   13.488  -0.4500   11.287   26.555   11.626   23.477   10.440 3.077858 15.62613 
1 1 1   -5  -19   42 o   53.554   9.5178   38.553   11.257   27.328   16.974   47.366   15.040   40.991   14.483   57.272   11.847 -16.28093 18.71136 
1 1 1   -5  -19   43 o   55.856   9.3312   42.138   11.527   49.981   17.404   36.009   15.386   56.196   13.648   47.407   13.505 8.789165 19.20035 
1 1 1   -5  -18    1 o  425.743   15.451  2084.44  150.552  2084.44  150.552   0.0000   0.0000  425.743   15.451  ?   ?  0.000000 15.45115 
1 1 1   -5  -18    3 o  575.721   13.821  3805.44  182.416  3942.55  258.779  3670.01  257.180  585.230   19.315  564.541   19.903 20.68811 27.73468 
1 1 1   -5  -18    4 o  243.244   7.5493  679.188   42.046  642.767   60.048  714.222   58.893  236.417   11.111  249.291   10.328 -12.87415 15.16910 
1 1 1   -5  -18    5 o  682.404   16.139  5350.35  252.472  5034.70  357.762  5663.50  356.342  660.653   23.660  701.003   22.202 -40.34991 32.44619 
1 1 1   -5  -18    6 o  590.424   14.147  4003.34  191.488  4063.36  271.550  3943.98  270.067  593.942   19.972  585.115   20.164 8.827148 28.38102 
1 1 1   -5  -18    7 o  994.107   32.525 11459.36  740.217   0.0000   0.0000 11459.36  740.217  ?   ?   994.107   32.525 0.000000 32.52455 
1 1 1   -5  -18    8 o  662.554   22.233  5063.68  337.206   0.0000   0.0000  5063.68  337.206  ?   ?   662.554   22.233 0.000000 22.23260 
1 1 1   -5  -18    9 f  454.360   11.436  2371.34  119.021  2195.05  168.858  2545.41  167.789  436.572   16.904  470.332   15.583 -33.75980 22.99091 
1 1 1   -5  -18   10 o  237.377   7.5080  646.979   40.805  661.727   58.247  632.766   57.182  239.868   10.619  234.546   10.663 5.321716 15.04850 
1 1 1   -5  -18   11 o  293.172   8.3921  986.967   56.344  1048.16   80.189  927.295   79.184  301.889   11.609  283.871   12.196 18.01874 16.83781 
1 1 1   -5  -18   12 o  351.375   9.4272  1418.21   75.868  1453.45  107.856  1383.69  106.741  355.347   13.263  346.682   13.456 8.665680 18.89419 
1 1 1   -5  -18   13 o  229.609   7.4034  605.539   38.918  601.972   55.445  609.004   54.640  228.682   10.605  230.036   10.388 -1.354294 14.84536 
1 1 1   -5  -18   14 o  839.294   19.540  8143.72  375.958  8341.19  532.141  7946.93  531.230  845.456   27.493  824.867   28.134 20.58936 39.33669 
1 1 1   -5  -18   15 o  168.084   9.5224  325.667   36.542  325.667   36.542   0.0000   0.0000  168.084   9.5224  ?   ?  0.000000 9.522363 
1 1 1   -5  -18   16 o  310.348   8.7187  1107.58   61.969  1098.18   87.993  1116.84   87.285  308.504   12.468  311.152   12.261 -2.647552 17.48622 
1 1 1   -5  -18   17 o  291.861   8.3906  979.817   56.081  1075.71   79.710  885.825   78.916  305.377   11.406  276.899   12.464 28.47827 16.89544 
1 1 1   -5  -18   18 o  317.694   8.8536  1161.83   64.418  1178.43   91.442  1145.47   90.763  319.281   12.517  314.759   12.604 4.522034 17.76368 
1 1 1   -5  -18   19 f  257.384   7.8377  762.438   46.192  766.223   65.629  758.721   65.025  257.490   11.145  256.233   11.096 1.256897 15.72674 
1 1 1   -5  -18   20 o  283.326   11.708  929.112   75.882   0.0000   0.0000  929.112   75.882  ?   ?   283.326   11.708 0.000000 11.70819 
1 1 1   -5  -18   21 o  420.284   10.807  2041.69  104.039  2039.82  147.303  2043.55  146.964  418.309   15.387  418.715   15.337 -0.4053650 21.72491 
1 1 1   -5  -18   22 o  652.671   15.708  4972.65  235.022  4928.79  332.548  5016.42  332.194  643.255   22.586  649.204   22.354 -5.948975 31.77824 
1 1 1   -5  -18   23 o  278.483   8.2031  894.874   52.312  950.790   74.248  839.754   73.717  286.203   11.339  268.743   11.996 17.46014 16.50660 
1 1 1   -5  -18   24 o  188.326   9.8430  411.474   42.347  411.474   42.347   0.0000   0.0000  188.326   9.8430  ?   ?  0.000000 9.843023 
1 1 1   -5  -18   25 o  325.259   9.0305  1224.46   67.270  1351.32   95.501  1099.53   94.771  340.334   12.261  306.360   13.528 33.97403 18.25700 
1 1 1   -5  -18   26 o  178.443   9.6046  370.118   39.145   0.0000   0.0000  370.118   39.145  ?   ?   178.443   9.6046 0.000000 9.604575 
1 1 1   -5  -18   27 o   76.461   9.9916   69.000   17.095   69.000   17.095   0.0000   0.0000   76.461   9.9916  ?   ?  0.000000 9.991551 
1 1 1   -5  -18   28 o  125.571   6.3675  182.280   18.270  202.581   26.523  163.949   25.203  131.902   8.8223  118.479   9.3550 13.42300 12.85885 
1 1 1   -5  -18   29 o  131.457   6.4604  199.939   19.409  212.322   27.870  188.276   27.047  134.880   9.0659  126.901   9.3631 7.979240 13.03301 
1 1 1   -5  -18   30 o  410.984   10.827  1980.11  101.915  1854.10  143.985  2106.63  144.274  392.509   16.036  419.638   15.022 -27.12878 21.97236 
1 1 1   -5  -18   31 o  155.081   10.120  283.166   35.782   0.0000   0.0000  283.166   35.782  ?   ?   155.081   10.120 0.000000 10.12014 
1 1 1   -5  -18   32 o   26.594   10.114   6.0321   8.5226   0.7626   10.969   14.060   13.539   25.459   10.806   36.366   12.927 -10.90775 16.84820 
1 1 1   -5  -18   33 o   83.210   7.3115   81.404   13.805   74.830   17.784   91.373   21.900   78.871   10.065   86.784   11.274 -7.913025 15.11318 
1 1 1   -5  -18   34 o  131.631   7.0882  203.468   21.310  198.418   30.313  208.404   29.965  128.239   10.400  131.689   10.000 -3.449707 14.42834 
1 1 1   -5  -18   35 o  104.283   7.2425  128.635   17.207  106.731   24.473  150.047   24.196   92.604   11.796  111.424   9.5651 -18.82005 15.18642 
1 1 1   -5  -18   36 o   55.849   9.8286   38.839   12.124   52.078   17.277   25.993   17.018   63.606   12.294   44.646   14.516 18.96061 19.02221 
1 1 1   -5  -18   37 o   44.730   14.096   26.849   16.142   26.849   16.142   0.0000   0.0000   44.730   14.096  ?   ?  0.000000 14.09602 
1 1 1   -5  -18   38 o   96.871   7.2407  113.168   15.963  107.266   22.852  118.792   22.308   91.319   11.147   96.991   10.185 -5.671967 15.09921 
1 1 1   -5  -18   39 o   46.163   10.379   28.058   10.716   26.326   16.323   29.370   14.207   43.054   14.229   45.836   12.951 -2.782413 19.24024 
1 1 1   -5  -18   40 o   49.682   9.8697   32.373   10.845   49.779   16.349   18.696   14.492   60.001   12.299   37.151   13.355 22.85009 18.15552 
1 1 1   -5  -18   41 o   42.464   12.970   26.212   13.787   0.0000   0.0000   26.212   13.787  ?   ?    42.464   12.970 0.000000 12.96984 
1 1 1   -5  -18   42 o   25.851   9.9417   7.3560   8.2953   0.4835   11.797   14.076   11.666   24.167   10.715   32.392   11.931 -8.224882 16.03612 
1 1 1   -5  -18   43 f   25.491   10.094   6.8929   8.7575  -5.4494   13.785   15.245   11.340   23.090   10.743   32.802   11.811 -9.712242 15.96581 
1 1 1   -5  -17    1 o  874.920   28.722  8841.71  575.298   0.0000   0.0000  8841.71  575.298  ?   ?   874.920   28.722 0.000000 28.72195 
1 1 1   -5  -17    2 o  385.406   10.021  1705.10   88.466  1846.97  125.915  1566.81  124.320  400.879   13.722  369.106   14.722 31.77304 20.12505 
1 1 1   -5  -17    3 o  448.683   16.079  2315.34  165.123  2315.34  165.123   0.0000   0.0000  448.683   16.079  ?   ?  0.000000 16.07943 
1 1 1   -5  -17    4 o  327.272   12.798  1231.20   95.834  1231.20   95.834   0.0000   0.0000  327.272   12.798  ?   ?  0.000000 12.79823 
1 1 1   -5  -17    5 o  414.888   10.648  1976.18  101.190  1853.56  143.725  2096.72  142.493  401.418   15.648  427.069   14.576 -25.65164 21.38519 
1 1 1   -5  -17    6 o  507.064   12.450  2951.04  144.725  2891.62  205.311  3009.73  204.040  501.260   17.896  511.460   17.428 -10.19910 24.97956 
1 1 1   -5  -17    7 o  745.338   17.479  6385.10  298.647  6010.93  422.985  6757.02  421.719  721.591   25.611  765.428   24.064 -43.83734 35.14214 
1 1 1   -5  -17    8 o  449.452   15.958  2323.94  164.156   0.0000   0.0000  2323.94  164.156  ?   ?   449.452   15.958 0.000000 15.95750 
1 1 1   -5  -17    9 f  455.734   16.144  2389.87  168.396   0.0000   0.0000  2389.87  168.396  ?   ?   455.734   16.144 0.000000 16.14387 
1 1 1   -5  -17   10 f  845.650   19.642  8231.39  380.783  7877.51  539.076  8583.77  537.943  824.874   28.551  861.469   27.274 -36.59558 39.48428 
1 1 1   -5  -17   11 f  488.653   12.039  2741.76  134.857  3001.40  191.369  2485.63  190.072  510.629   16.369  464.440   17.886 46.18948 24.24552 
1 1 1   -5  -17   12 o  851.169   19.783  8348.53  386.017  7964.34  546.415  8731.30  545.406  828.411   28.816  867.919   27.447 -39.50763 39.79569 
1 1 1   -5  -17   13 o  417.448   10.684  2002.29  102.155  1999.48  144.939  2005.07  144.003  416.638   15.200  417.236   15.080 -0.5981140 21.41177 
1 1 1   -5  -17   14 o  508.719   12.528  2974.95  146.109  2718.66  206.982  3229.50  206.277  485.112   18.647  529.122   17.028 -44.00916 25.25173 
1 1 1   -5  -17   15 o  959.260   22.230 10664.27  488.843 10443.28  691.752 10884.72  690.905  943.209   32.039  963.458   31.323 -20.24890 44.80634 
1 1 1   -5  -17   16 o  107.570   9.3537  133.947   22.837  133.947   22.837   0.0000   0.0000  107.570   9.3537  ?   ?  0.000000 9.353650 
1 1 1   -5  -17   17 o  298.068   12.125  1024.95   82.679  1024.95   82.679   0.0000   0.0000  298.068   12.125  ?   ?  0.000000 12.12524 
1 1 1   -5  -17   18 o  444.203   11.240  2274.27  114.367  2283.36  162.071  2265.25  161.411  443.849   15.954  442.083   15.953 1.765442 22.56188 
1 1 1   -5  -17   19 o  206.386   7.0851  489.926   33.472  535.712   47.717  445.575   46.964  215.512   9.6832  196.397   10.469 19.11450 14.26050 
1 1 1   -5  -17   20 o  261.986   7.9085  790.046   47.443  823.613   67.409  757.096   66.786  266.974   11.038  255.874   11.414 11.09927 15.87843 
1 1 1   -5  -17   21 o  320.887   12.637  1193.45   92.776   0.0000   0.0000  1193.45   92.776  ?   ?   320.887   12.637 0.000000 12.63674 
1 1 1   -5  -17   22 o  392.392   10.263  1778.70   92.239  1876.12  130.710  1682.07  130.182  401.573   14.221  379.905   14.977 21.66867 20.65319 
1 1 1   -5  -17   23 o  160.201   9.4077  297.194   34.398  297.194   34.398   0.0000   0.0000  160.201   9.4077  ?   ?  0.000000 9.407654 
1 1 1   -5  -17   24 o  316.039   8.8492  1153.78   64.050  1152.77   90.697  1154.79   90.463  314.655   12.599  314.948   12.555 -0.2929382 17.78641 
1 1 1   -5  -17   25 o   48.312   7.7672   27.584   8.3108   28.398   12.838   26.996   10.904   48.485   11.688   47.375   10.332 1.110050 15.59971 
1 1 1   -5  -17   26 o  106.733   8.9498  132.661   21.697   0.0000   0.0000  132.661   21.697  ?   ?   106.733   8.9498 0.000000 8.949754 
1 1 1   -5  -17   27 o  250.363   7.7786  724.581   44.591  751.640   63.372  698.046   62.755  253.973   10.910  244.619   11.221 9.354660 15.65022 
1 1 1   -5  -17   28 o  103.561   9.3534  125.377   21.967  125.377   21.967   0.0000   0.0000  103.561   9.3534  ?   ?  0.000000 9.353370 
1 1 1   -5  -17   29 o  231.054   7.4872  617.856   39.606  692.865   56.502  545.398   55.533  243.732   10.134  215.748   11.267 27.98346 15.15436 
1 1 1   -5  -17   30 o  262.713   7.9914  800.699   48.073  820.028   68.144  781.550   67.828  264.311   11.272  257.901   11.501 6.410828 16.10415 
1 1 1   -5  -17   31 o  205.888   7.3211  491.774   34.500  482.367   48.149  501.699   49.457  202.678   10.398  206.674   10.473 -3.995529 14.75773 
1 1 1   -5  -17   32 o  127.140   10.182  191.115   29.428   0.0000   0.0000  191.115   29.428  ?   ?   127.140   10.182 0.000000 10.18186 
1 1 1   -5  -17   33 o  154.331   6.8420  277.443   24.147  262.634   33.085  294.322   35.321  148.928   9.7443  157.649   9.8222 -8.721436 13.83572 
1 1 1   -5  -17   34 o  196.300   7.2213  451.181   32.441  428.115   45.185  475.722   46.606  189.034   10.468  199.489   10.225 -10.45528 14.63309 
1 1 1   -5  -17   35 o  131.502   7.0061  203.377   21.044  190.079   29.887  216.452   29.637  125.151   10.514  134.140   9.7033 -8.988998 14.30758 
1 1 1   -5  -17   36 o   26.162   10.709   3.8954   10.217   24.262   14.435 -16.5477   14.462   43.421   13.273   21.884   10.428 21.53769 16.88001 
1 1 1   -5  -17   37 o  105.695   6.9459  132.843   16.737  133.856   24.616  131.971   22.824  103.768   10.492  103.591   9.7248 0.1769333 14.30553 
1 1 1   -5  -17   38 o   49.382   14.023   33.611   16.614   33.611   16.614   0.0000   0.0000   49.382   14.023  ?   ?  0.000000 14.02309 
1 1 1   -5  -17   39 o   67.699   8.1446   56.565   12.387   65.297   18.549   49.538   16.640   70.130   11.967   60.593   12.397 9.536087 17.23103 
1 1 1   -5  -17   40 o   20.464   9.0365  -1.0126   8.3107  -6.3238   13.090   2.5738   10.757   23.091   10.647   25.027   10.664 -1.935591 15.06947 
1 1 1   -5  -17   41 f   61.658   8.6141   48.221   11.844   56.067   17.886   42.093   15.806   63.173   12.790   54.427   12.871 8.745914 18.14519 
1 1 1   -5  -17   42 o   20.017   9.2909  -5.8281   10.214   0.0000   0.0000  -5.8281   10.214  ?   ?    20.017   9.2909 0.000000 9.290887 
1 1 1   -5  -17   43 o   22.783   10.542  -4.9127   13.000  -4.9127   13.000   0.0000   0.0000   22.783   10.542  ?   ?  0.000000 10.54225 
1 1 1   -5  -17   44 o   49.272   10.037   33.494   10.952   32.751   16.631   34.064   14.553   44.516   14.339   46.836   13.063 -2.320717 19.39753 
1 1 1   -5  -16    1 o  113.688   5.9298  148.598   15.401  144.713   22.220  152.190   21.366  111.986   8.7242  114.905   8.1643 -2.919502 11.94849 
1 1 1   -5  -16    2 o  648.559   15.461  4831.28  229.875  4388.11  325.872  5270.24  324.318  616.892   23.084  676.481   20.938 -59.58911 31.16514 
1 1 1   -5  -16    3 o  1014.98   23.349 11862.51  543.276 11389.53  769.094 12333.57  767.525  991.479   33.887  1032.24   32.475 -40.76306 46.93591 
1 1 1   -5  -16    4 o  591.274   20.188  4025.38  273.241  4025.38  273.241   0.0000   0.0000  591.274   20.188  ?   ?  0.000000 20.18808 
1 1 1   -5  -16    5 o  295.111   11.990  1001.05   80.948  1001.05   80.948   0.0000   0.0000  295.111   11.990  ?   ?  0.000000 11.99019 
1 1 1   -5  -16    6 o  266.856   7.9310  817.391   48.464  768.571   69.000  864.928   68.087  258.539   11.672  274.353   10.847 -15.81366 15.93412 
1 1 1   -5  -16    7 o  505.388   12.409  2931.40  143.764  2915.66  203.901  2946.96  202.730  503.389   17.697  506.108   17.500 -2.719330 24.88798 
1 1 1   -5  -16    8 f  120.883   6.0680  167.969   16.762  140.012   24.186  193.806   23.251  110.053   9.6851  129.760   7.8531 -19.70692 12.46882 
1 1 1   -5  -16    9 o  783.307   25.909  7083.51  464.612   0.0000   0.0000  7083.51  464.612  ?   ?   783.307   25.909 0.000000 25.90941 
1 1 1   -5  -16   10 o  542.604   18.654  3390.11  231.687   0.0000   0.0000  3390.11  231.687  ?   ?   542.604   18.654 0.000000 18.65377 
1 1 1   -5  -16   11 o  322.777   8.8973  1196.09   65.772  1247.68   93.657  1145.90   92.388  329.424   12.424  315.652   12.794 13.77191 17.83384 
1 1 1   -5  -16   12 o  921.690   21.229  9788.94  448.542 10317.97  634.900  9261.79  633.771  943.549   29.388  893.350   30.993 50.19843 42.71130 
1 1 1   -5  -16   13 o  270.548   8.0062  840.446   49.601  836.450   70.588  844.345   69.713  269.660   11.445  270.948   11.248 -1.288177 16.04671 
1 1 1   -5  -16   14 o  476.921   11.870  2612.82  129.777  2440.69  183.905  2783.56  183.164  460.033   17.470  491.520   16.278 -31.48663 23.87833 
1 1 1   -5  -16   15 o  784.320   18.351  7095.13  329.945  6794.71  467.038  7394.46  466.188  764.446   26.692  797.992   25.517 -33.54584 36.92602 
1 1 1   -5  -16   16 o  647.080   15.395  4825.44  228.373  4810.83  323.384  4839.98  322.553  643.948   21.938  645.942   21.814 -1.994385 30.93756 
1 1 1   -5  -16   17 o  399.853   14.749  1846.28  134.963  1846.28  134.963   0.0000   0.0000  399.853   14.749  ?   ?  0.000000 14.74889 
1 1 1   -5  -16   18 o  209.835   10.199  507.657   48.914  507.657   48.914   0.0000   0.0000  209.835   10.199  ?   ?  0.000000 10.19898 
1 1 1   -5  -16   19 o  159.762   6.5478  293.559   23.930  319.326   34.228  268.919   33.470  166.396   9.0065  152.586   9.6174 13.80981 13.17615 
1 1 1   -5  -16   20 o  424.946   10.874  2082.75  105.847  2123.00  149.985  2042.83  149.396  427.734   15.321  419.489   15.562 8.245331 21.83821 
1 1 1   -5  -16   21 o  210.517   7.1431  509.981   34.423  516.243   48.965  503.862   48.402  211.390   10.134  208.833   10.141 2.557098 14.33623 
1 1 1   -5  -16   23 o  120.227   6.2554  166.581   17.181  196.098   24.889  139.711   23.747  130.211   8.3825  109.646   9.5426 20.56536 12.70146 
1 1 1   -5  -16   24 f  156.967   6.5024  283.874   23.348  296.900   33.520  271.599   32.538  160.134   9.1695  153.111   9.3143 7.022858 13.07042 
1 1 1   -5  -16   25 o  209.467   10.123  508.886   48.464   0.0000   0.0000  508.886   48.464  ?   ?   209.467   10.123 0.000000 10.12252 
1 1 1   -5  -16   26 o  264.694   7.9883  809.211   48.417  852.857   68.747  766.255   68.201  270.799   11.098  256.476   11.630 14.32355 16.07524 
1 1 1   -5  -16   27 o   57.235   7.2694   38.376   9.3232   23.734   12.978   53.989   13.402   44.439   12.314   67.765   8.8374 -23.32601 15.15721 
1 1 1   -5  -16   28 o  168.301   6.6919  327.036   25.767  319.709   36.679  334.176   36.207  165.744   9.6958  169.553   9.3512 -3.808960 13.47046 
1 1 1   -5  -16   29 o  218.195   10.478  555.487   52.260  555.487   52.260   0.0000   0.0000  218.195   10.478  ?   ?  0.000000 10.47835 
1 1 1   -5  -16   30 o  174.924   6.7780  353.892   27.129  365.359   38.713  342.827   38.029  176.960   9.5786  171.355   9.7207 5.604309 13.64703 
1 1 1   -5  -16   31 o  256.995   7.9095  766.479   46.543  754.568   66.018  778.249   65.627  253.317   11.398  257.409   11.148 -4.091660 15.94298 
1 1 1   -5  -16   32 o  188.547   7.1313  412.695   30.768  357.086   42.661  472.980   44.418  173.958   10.750  200.821   9.6769 -26.86270 14.46393 
1 1 1   -5  -16   33 o  157.466   10.077  293.260   36.187   0.0000   0.0000  293.260   36.187  ?   ?   157.466   10.077 0.000000 10.07735 
1 1 1   -5  -16   34 o  151.436   6.7841  267.581   23.492  235.851   32.067  304.335   34.512  140.695   10.007  160.228   9.4377 -19.53302 13.75568 
1 1 1   -5  -16   35 o  105.160   6.7640  129.786   16.220  106.261   21.413  161.455   24.844   93.740   10.125  116.123   9.4133 -22.38290 13.82478 
1 1 1   -5  -16   36 o  188.487   7.2041  419.011   31.071  416.583   43.845  421.462   44.039  185.180   10.370  186.280   10.353 -1.100571 14.65341 
1 1 1   -5  -16   37 o  150.258   7.0000  267.434   24.046  259.476   34.272  275.149   33.746  145.250   10.361  150.062   9.8644 -4.812180 14.30557 
1 1 1   -5  -16   38 o   55.011   9.6676   37.995   11.747   37.907   16.848   38.078   16.387   52.858   13.769   53.146   13.443 -0.2882652 19.24311 
1 1 1   -5  -16   39 o   33.395   12.995   11.779   14.299   11.779   14.299   0.0000   0.0000   33.395   12.995  ?   ?  0.000000 12.99547 
1 1 1   -5  -16   40 o   38.575   10.912   19.836   10.080   43.782   15.352   1.6927   13.364   56.751   12.166   26.854   11.668 29.89731 16.85667 
1 1 1   -5  -16   41 o   32.363   10.726   13.558   9.2741   14.349   14.281   12.980   12.195   34.269   13.078   32.648   12.167 1.621754 17.86254 
1 1 1   -5  -16   42 o   46.536   12.829   31.422   14.126   0.0000   0.0000   31.422   14.126  ?   ?    46.536   12.829 0.000000 12.82903 
1 1 1   -5  -16   43 o   34.099   12.371   16.223   12.472   0.0000   0.0000   16.223   12.472  ?   ?    34.099   12.371 0.000000 12.37147 
1 1 1   -5  -16   44 o   26.278   11.060   5.5326   11.333   0.0000   0.0000   5.5326   11.333  ?   ?    26.278   11.060 0.000000 11.05979 
1 1 1   -5  -15    1 o  843.493   19.523  8188.04  377.503  8489.85  534.761  7888.23  532.983  856.843   27.259  825.638   28.201 31.20477 39.22177 
1 1 1   -5  -15    2 o  178.936   6.6045  367.659   27.045  384.327   38.818  351.936   37.702  182.796   9.2939  174.892   9.4386 7.903183 13.24627 
1 1 1   -5  -15    3 o  466.769   11.652  2500.60  124.682  2442.00  177.048  2558.26  175.615  460.638   16.794  471.548   16.270 -10.90924 23.38291 
1 1 1   -5  -15    4 o  396.371   10.281  1803.79   93.339  1776.20  132.658  1830.84  131.354  392.983   14.751  399.024   14.383 -6.040833 20.60283 
1 1 1   -5  -15    5 o  736.311   24.547  6253.52  413.767  6253.52  413.767   0.0000   0.0000  736.311   24.547  ?   ?  0.000000 24.54725 
1 1 1   -5  -15    6 o  383.496   14.263  1690.91  125.177  1690.91  125.177   0.0000   0.0000  383.496   14.263  ?   ?  0.000000 14.26337 
1 1 1   -5  -15    7 o  593.050   14.241  4037.95  193.605  3812.46  274.333  4261.69  273.269  575.346   20.834  608.501   19.615 -33.15491 28.61482 
1 1 1   -5  -15    8 o  622.811   14.835  4454.08  211.814  4418.98  300.102  4488.92  299.002  619.423   21.165  624.345   20.920 -4.922302 29.75924 
1 1 1   -5  -15    9 o  326.545   8.9652  1223.98   67.049  1249.44   95.420  1199.15   94.234  329.696   12.648  322.974   12.752 6.721985 17.96123 
1 1 1   -5  -15   10 o  307.831   12.159  1089.27   85.634   0.0000   0.0000  1089.27   85.634  ?   ?   307.831   12.159 0.000000 12.15886 
1 1 1   -5  -15   11 f  477.349   16.765  2622.02  183.169   0.0000   0.0000  2622.02  183.169  ?   ?   477.349   16.765 0.000000 16.76456 
1 1 1   -5  -15   12 o  729.627   17.084  6120.51  285.760  6288.85  404.684  5953.10  403.570  738.135   23.947  718.010   24.554 20.12439 34.29851 
1 1 1   -5  -15   13 o  400.924   10.353  1845.97   95.075  1865.69  134.952  1826.53  133.965  402.678   14.644  398.419   14.693 4.259186 20.74381 
1 1 1   -5  -15   14 o  632.410   15.060  4598.20  218.337  4475.68  309.227  4720.00  308.327  622.542   21.701  639.465   21.061 -16.92279 30.24078 
1 1 1   -5  -15   15 o  446.399   11.256  2290.11  115.096  2307.31  163.224  2273.09  162.319  447.486   15.937  444.146   15.968 3.339722 22.56014 
1 1 1   -5  -15   16 o  149.614   6.5001  257.266   22.241  280.884   31.916  234.969   31.011  156.166   8.9525  142.736   9.5318 13.43045 13.07679 
1 1 1   -5  -15   17 o  239.336   7.5329  658.117   41.279  657.214   58.600  659.007   58.156  238.885   10.728  239.221   10.631 -0.3363342 15.10349 
1 1 1   -5  -15   18 o  319.243   12.641  1175.50   92.327  1175.50   92.327   0.0000   0.0000  319.243   12.641  ?   ?  0.000000 12.64061 
1 1 1   -5  -15   19 o  377.742   14.175  1649.52  122.533  1649.52  122.533   0.0000   0.0000  377.742   14.175  ?   ?  0.000000 14.17518 
1 1 1   -5  -15   20 o  151.161   6.4878  262.855   22.430  243.314   32.055  281.601   31.396  145.088   9.6932  156.239   8.8012 -11.15112 13.09274 
1 1 1   -5  -15   21 o  258.182   11.188  770.210   66.062  770.210   66.062   0.0000   0.0000  258.182   11.188  ?   ?  0.000000 11.18808 
1 1 1   -5  -15   22 o  308.189   8.6886  1094.26   61.325  1130.86   87.000  1058.11   86.455  312.547   12.166  302.226   12.505 10.32150 17.44670 
1 1 1   -5  -15   23 o  120.178   8.8623  167.280   24.244   0.0000   0.0000  167.280   24.244  ?   ?   120.178   8.8623 0.000000 8.862329 
1 1 1   -5  -15   24 o  175.844   9.4962  357.826   38.138   0.0000   0.0000  357.826   38.138  ?   ?   175.844   9.4962 0.000000 9.496186 
1 1 1   -5  -15   25 o   65.109   6.7838   49.306   9.9771   48.429   14.002   50.210   14.220   64.008   9.8587   65.207   9.8167 -1.199364 13.91265 
1 1 1   -5  -15   26 o   82.513   6.5358   78.851   12.262   90.650   17.772   68.131   16.940   88.147   8.9173   76.101   9.9479 12.04574 13.35962 
1 1 1   -5  -15   27 o  172.151   6.6653  341.852   26.255  358.988   37.232  324.902   37.029  175.909   9.2654  167.227   9.7006 8.681168 13.41452 
1 1 1   -5  -15   28 o  150.777   6.5151  262.394   22.466  249.994   32.045  274.379   31.506  146.568   9.5900  153.717   8.9798 -7.148758 13.13786 
1 1 1   -5  -15   29 o  157.432   9.4748  288.509   34.037  288.509   34.037   0.0000   0.0000  157.432   9.4748  ?   ?  0.000000 9.474825 
1 1 1   -5  -15   30 o  234.344   10.783  641.872   57.775  641.872   57.775   0.0000   0.0000  234.344   10.783  ?   ?  0.000000 10.78323 
1 1 1   -5  -15   31 f   87.220   6.4520   88.291   12.809   82.117   18.162   94.402   18.069   83.442   9.6736   89.720   8.9022 -6.278511 13.14639 
1 1 1   -5  -15   32 o  111.003   6.3449  142.855   16.078  116.129   22.790  169.337   22.687   99.120   10.174  120.432   8.2675 -21.31183 13.10966 
1 1 1   -5  -15   33 o   78.194   7.4950   71.689   13.271   58.913   17.044   91.360   21.149   69.874   11.004   87.415   10.782 -17.54106 15.40588 
1 1 1   -5  -15   34 f   54.543   12.594   37.114   15.429   0.0000   0.0000   37.114   15.429  ?   ?    54.543   12.594 0.000000 12.59425 
1 1 1   -5  -15   35 o   88.599   7.0287   92.295   14.159   81.786   18.554  106.947   21.909   82.292   10.043   94.116   10.324 -11.82379 14.40299 
1 1 1   -5  -15   36 o   85.525   7.0110   86.379   13.625   76.983   17.889   99.363   21.028   79.489   10.040   90.285   10.346 -10.79549 14.41726 
1 1 1   -5  -15   37 o   93.859   7.4401  104.856   15.878  123.674   22.539   86.318   22.371  100.603   9.9009   82.592   12.180 18.01119 15.69690 
1 1 1   -5  -15   38 o   79.748   7.7829   76.620   14.048   74.944   20.012   78.247   19.724   76.585   11.775   78.609   11.267 -2.024307 16.29700 
1 1 1   -5  -15   39 o   36.129   11.110   16.808   10.094   14.817   15.235   18.366   13.476   35.887   13.551   37.857   12.932 -1.970226 18.73146 
1 1 1   -5  -15   40 o   33.071   12.971   11.624   14.336   11.624   14.336   0.0000   0.0000   33.071   12.971  ?   ?  0.000000 12.97083 
1 1 1   -5  -15   41 o   26.195   10.171   6.6912   8.7447   4.5877   13.776   8.1110   11.317   28.488   12.101   28.933   11.470 -0.4456501 16.67312 
1 1 1   -5  -15   42 o   31.420   12.629   10.360   13.913   10.360   13.913   0.0000   0.0000   31.420   12.629  ?   ?  0.000000 12.62925 
1 1 1   -5  -15   43 o   29.933   12.194   9.3445   13.168   0.0000   0.0000   9.3445   13.168  ?   ?    29.933   12.194 0.000000 12.19376 
1 1 1   -5  -15   44 o   50.541   12.760   38.259   14.783   0.0000   0.0000   38.259   14.783  ?   ?    50.541   12.760 0.000000 12.75955 
1 1 1   -5  -14    1 o  254.212   7.7561  742.008   45.147  680.887   64.554  800.526   63.164  243.236   11.611  263.877   10.462 -20.64137 15.62905 
1 1 1   -5  -14    2 o  303.901   8.5741  1060.43   59.674  1052.95   85.107  1067.65   83.694  302.553   12.296  304.686   12.006 -2.133362 17.18542 
1 1 1   -5  -14    3 o  221.325   7.2089  562.412   36.527  568.662   52.230  556.429   51.104  222.362   10.274  219.960   10.162 2.401733 14.45061 
1 1 1   -5  -14    4 o  850.929   19.659  8334.67  383.490  8903.13  543.098  7769.38  541.578  877.419   27.033  819.074   28.888 58.34509 39.56376 
1 1 1   -5  -14    5 o  681.544   16.082  5338.00  251.258  5342.66  356.038  5333.39  354.632  680.569   22.853  679.990   22.782 0.5781860 32.26874 
1 1 1   -5  -14    6 o  157.133   9.1311  284.181   32.750  284.181   32.750   0.0000   0.0000  157.133   9.1311  ?   ?  0.000000 9.131106 
1 1 1   -5  -14    7 o  594.121   20.264  4064.62  275.585  4064.62  275.585   0.0000   0.0000  594.121   20.264  ?   ?  0.000000 20.26365 
1 1 1   -5  -14    8 o  340.988   9.2273  1334.64   72.063  1321.08  102.374  1347.95  101.458  338.998   13.199  342.452   12.947 -3.454376 18.48854 
1 1 1   -5  -14    9 o  338.476   9.1762  1315.03   71.136  1298.39  101.054  1331.38  100.154  336.076   13.142  340.345   12.860 -4.269043 18.38694 
1 1 1   -5  -14   10 o  529.694   12.938  3220.47  157.108  2951.32  222.657  3487.36  221.715  506.293   19.219  550.604   17.588 -44.31137 26.05176 
1 1 1   -5  -14   11 o  291.686   11.763  977.980   78.495   0.0000   0.0000  977.980   78.495  ?   ?   291.686   11.763 0.000000 11.76298 
1 1 1   -5  -14   12 o  175.365   9.2091  353.750   36.892   0.0000   0.0000  353.750   36.892  ?   ?   175.365   9.2091 0.000000 9.209085 
1 1 1   -5  -14   13 o  461.968   11.515  2449.58  121.952  2630.98  173.035  2270.55  171.902  478.218   15.805  444.093   16.916 34.12497 23.15100 
1 1 1   -5  -14   14 o  790.961   18.407  7199.71  333.757  7444.87  472.524  6955.63  471.485  802.391   25.722  775.324   26.566 27.06714 36.97789 
1 1 1   -5  -14   15 o  219.752   7.2320  554.519   36.383  569.077   52.112  540.675   50.819  222.423   10.248  216.789   10.255 5.634140 14.49745 
1 1 1   -5  -14   16 o  630.995   15.043  4580.70  217.595  4419.01  308.134  4741.53  307.318  618.133   21.779  640.529   20.957 -22.39587 30.22475 
1 1 1   -5  -14   17 o  488.231   12.054  2740.37  134.916  3022.56  191.304  2461.13  190.299  511.866   16.324  461.500   18.022 50.36572 24.31583 
1 1 1   -5  -14   18 o  111.490   6.2260  143.061   15.849  166.959   22.481  119.445   22.348  120.308   8.2004  101.498   9.7236 18.81059 12.71984 
1 1 1   -5  -14   19 o  149.248   9.3146  257.009   31.710  257.009   31.710   0.0000   0.0000  149.248   9.3146  ?   ?  0.000000 9.314567 
1 1 1   -5  -14   20 o  698.016   23.725  5710.54  379.093  5710.54  379.093   0.0000   0.0000  698.016   23.725  ?   ?  0.000000 23.72541 
1 1 1   -5  -14   21 o  106.022   9.1260  130.271   21.965  130.271   21.965   0.0000   0.0000  106.022   9.1260  ?   ?  0.000000 9.125984 
1 1 1   -5  -14   22 o  182.624   6.7614  383.721   28.258  408.353   40.471  360.291   39.473  188.078   9.4166  176.581   9.7894 11.49641 13.58327 
1 1 1   -5  -14   23 o  161.422   9.2330  301.166   34.024   0.0000   0.0000  301.166   34.024  ?   ?   161.422   9.2330 0.000000 9.232956 
1 1 1   -5  -14   24 f  333.545   13.003  1291.79   99.236   0.0000   0.0000  1291.79   99.236  ?   ?   333.545   13.003 0.000000 13.00311 
1 1 1   -5  -14   25 o   92.257   8.9227   99.078   18.636   0.0000   0.0000   99.078   18.636  ?   ?    92.257   8.9227 0.000000 8.922696 
1 1 1   -5  -14   26 o  219.373   7.2905  554.907   36.613  569.788   52.067  540.351   51.496  221.656   10.275  215.801   10.440 5.854996 14.64809 
1 1 1   -5  -14   27 o   70.342   6.8088   57.511   10.842   57.118   15.772   57.863   14.929   69.505   10.202   70.098   9.5376 -0.5923386 13.96591 
1 1 1   -5  -14   28 o  283.655   8.3034  930.313   53.936  976.458   76.663  885.087   75.897  289.437   11.577  275.348   12.053 14.08896 16.71256 
1 1 1   -5  -14   29 o  357.406   9.6576  1482.31   79.056  1543.77  112.113  1421.53  111.493  362.637   13.510  347.650   14.018 14.98764 19.46861 
1 1 1   -5  -14   30 f  302.212   8.6407  1058.81   59.802  1083.75   84.743  1034.06   84.402  304.074   12.182  296.875   12.429 7.198730 17.40336 
1 1 1   -5  -14   31 o  182.577   9.7961  389.098   40.851  389.098   40.851   0.0000   0.0000  182.577   9.7961  ?   ?  0.000000 9.796119 
1 1 1   -5  -14   32 o   84.057   6.4702   82.094   12.372   89.296   17.619   75.089   17.377   87.174   8.9429   79.678   9.7141 7.496017 13.20372 
1 1 1   -5  -14   33 o  142.873   6.4651  236.686   21.120  241.494   30.099  232.021   29.644  143.488   9.1988  140.618   9.2472 2.870483 13.04330 
1 1 1   -5  -14   34 o   39.327   9.5728   18.899   8.5478   18.087   10.826   20.244   13.929   38.646   11.424   41.190   13.108 -2.544346 17.38800 
1 1 1   -5  -14   35 o   48.970   14.208   30.296   16.881   0.0000   0.0000   30.296   16.881  ?   ?    48.970   14.208 0.000000 14.20810 
1 1 1   -5  -14   36 f   54.359   8.4048   35.674   10.136   32.475   12.661   41.386   16.915   50.935   11.153   56.880   13.224 -5.944839 17.29913 
1 1 1   -5  -14   37 o  116.007   6.6693  158.517   17.662  153.066   23.940  165.025   26.162  112.539   9.3643  116.540   9.8857 -4.000816 13.61681 
1 1 1   -5  -14   38 o  168.803   7.1145  338.016   27.469  322.059   39.324  353.221   38.388  161.393   10.689  169.923   9.8975 -8.529892 14.56743 
1 1 1   -5  -14   39 o   75.581   7.8465   69.281   13.398   75.084   19.375   63.963   18.547   76.532   11.390   70.174   11.957 6.357086 16.51381 
1 1 1   -5  -14   40 o   80.181   11.720   84.173   20.906   84.173   20.906   0.0000   0.0000   80.181   11.720  ?   ?  0.000000 11.72008 
1 1 1   -5  -14   41 o   36.620   13.353   17.286   14.555   17.286   14.555   0.0000   0.0000   36.620   13.353  ?   ?  0.000000 13.35318 
1 1 1   -5  -14   42 o   34.749   10.714   16.063   9.3805   16.818   14.501   15.519   12.301   35.914   13.289   34.534   12.317 1.379398 18.11911 
1 1 1   -5  -14   43 o   40.762   12.704   24.162   13.148   0.0000   0.0000   24.162   13.148  ?   ?    40.762   12.704 0.000000 12.70426 
1 1 1   -5  -14   44 o   34.066   12.364   16.196   12.459   0.0000   0.0000   16.196   12.459  ?   ?    34.066   12.364 0.000000 12.36445 
1 1 1   -5  -13    1 o  635.490   15.181  4645.58  221.159  4470.80  313.768  4818.15  311.773  621.809   22.047  645.778   21.088 -23.96899 30.50837 
1 1 1   -5  -13    2 o  172.222   6.5112  340.675   25.661  384.401   36.881  299.645   35.726  182.810   8.8264  161.280   9.7078 21.53020 13.12046 
1 1 1   -5  -13    3 o  853.585   19.918  8398.91  389.759  7674.06  552.000  9119.58  550.408  812.604   29.682  886.922   27.103 -74.31812 40.19403 
1 1 1   -5  -13    4 o  208.526   7.0129  499.302   33.476  511.120   47.860  487.981   46.842  210.796   9.9320  205.957   9.9505 4.838928 14.05907 
1 1 1   -5  -13    5 o  319.943   8.8379  1175.31   64.759  1234.05   92.209  1118.13   90.971  327.593   12.300  311.765   12.755 15.82770 17.71987 
1 1 1   -5  -13    6 o  185.008   9.4251  393.719   39.842   0.0000   0.0000  393.719   39.842  ?   ?   185.008   9.4251 0.000000 9.425145 
1 1 1   -5  -13    7 o  375.511   14.065  1621.57  120.864  1621.57  120.864   0.0000   0.0000  375.511   14.065  ?   ?  0.000000 14.06516 
1 1 1   -5  -13    8 o  650.560   21.945  4876.66  326.815  4876.66  326.815   0.0000   0.0000  650.560   21.945  ?   ?  0.000000 21.94508 
1 1 1   -5  -13    9 o  682.607   16.152  5352.06  252.748  4904.94  357.982  5796.47  356.900  652.216   23.983  709.416   21.972 -57.19952 32.52651 
1 1 1   -5  -13   10 o  249.782   7.6412  716.140   43.703  718.504   62.232  713.839   61.388  250.015   10.884  249.208   10.771 0.8071899 15.31249 
1 1 1   -5  -13   11 o  577.088   13.884  3823.29  183.675  3788.50  260.259  3857.82  259.254  573.648   19.820  578.911   19.563 -5.263000 27.84903 
1 1 1   -5  -13   12 o  153.023   8.8331  269.477   30.855   0.0000   0.0000  269.477   30.855  ?   ?   153.023   8.8331 0.000000 8.833131 
1 1 1   -5  -13   13 o  939.301   30.787 10214.87  662.049   0.0000   0.0000 10214.87  662.049  ?   ?   939.301   30.787 0.000000 30.78740 
1 1 1   -5  -13   14 o  808.968   18.798  7529.28  348.613  7671.22  493.518  7387.92  492.511  814.649   26.461  799.332   26.916 15.31622 37.74472 
1 1 1   -5  -13   15 o  328.665   9.0051  1240.31   67.784  1304.01   96.429  1178.09   95.304  336.738   12.513  319.999   13.019 16.73932 18.05750 
1 1 1   -5  -13   16 o  444.050   11.168  2265.60  113.597  2569.99  161.251  1965.70  160.056  472.526   14.905  412.924   16.944 59.60257 22.56680 
1 1 1   -5  -13   17 o  292.965   8.4030  985.819   56.377  947.626   80.011  1023.48   79.450  286.898   12.193  298.235   11.643 -11.33713 16.85928 
1 1 1   -5  -13   18 o  417.215   10.665  2001.58  101.923  2228.94  144.638  1777.33  143.649  439.730   14.368  392.333   16.005 47.39694 21.50793 
1 1 1   -5  -13   19 o  301.026   8.5366  1041.62   58.851  1126.59   83.638  958.294   82.823  312.696   11.688  288.239   12.564 24.45691 17.16036 
1 1 1   -5  -13   20 o  196.631   9.8873  445.765   44.426  445.765   44.426   0.0000   0.0000  196.631   9.8873  ?   ?  0.000000 9.887321 
1 1 1   -5  -13   21 o  199.254   9.9228  458.032   45.182  458.032   45.182   0.0000   0.0000  199.254   9.9228  ?   ?  0.000000 9.922764 
1 1 1   -5  -13   22 o  325.916   12.749  1228.93   95.069   0.0000   0.0000  1228.93   95.069  ?   ?   325.916   12.749 0.000000 12.74885 
1 1 1   -5  -13   23 o  122.723   6.2969  173.469   17.656  180.264   25.379  167.096   24.580  124.813   8.9288  120.136   8.9901 4.677116 12.67068 
1 1 1   -5  -13   24 o  121.881   6.2932  171.153   17.524  204.297   25.183  140.033   24.401  132.958   8.3036  109.767   9.8002 23.19093 12.84493 
1 1 1   -5  -13   25 o  264.437   11.281  810.486   68.226   0.0000   0.0000  810.486   68.226  ?   ?   264.437   11.281 0.000000 11.28051 
1 1 1   -5  -13   26 o  331.642   12.991  1280.71   98.578   0.0000   0.0000  1280.71   98.578  ?   ?   331.642   12.991 0.000000 12.99131 
1 1 1   -5  -13   27 o  204.401   7.0885  481.798   33.165  463.704   47.174  499.481   46.635  199.841   10.332  207.550   9.8294 -7.709503 14.26099 
1 1 1   -5  -13   28 o   87.505   6.4247   88.629   12.798   97.416   18.518   80.593   17.708   91.367   8.9560   82.925   9.4855 8.441620 13.04550 
1 1 1   -5  -13   29 o  326.353   9.0696  1233.64   67.788  1262.38   96.127  1205.20   95.610  328.456   12.791  320.798   13.028 7.657593 18.25743 
1 1 1   -5  -13   30 o  215.058   7.2490  534.430   35.687  560.661   50.740  508.752   50.202  219.452   10.113  208.891   10.517 10.55998 14.59068 
1 1 1   -5  -13   31 o  185.036   6.8579  395.816   29.040  412.744   41.294  379.254   40.846  188.196   9.6032  180.279   9.9217 7.917175 13.80809 
1 1 1   -5  -13   32 o  183.373   9.8308  392.954   41.175  392.954   41.175   0.0000   0.0000  183.373   9.8308  ?   ?  0.000000 9.830762 
1 1 1   -5  -13   33 o   42.406   11.405   21.903   11.327   0.0000   0.0000   21.903   11.327  ?   ?    42.406   11.405 0.000000 11.40463 
1 1 1   -5  -13   34 o  171.824   6.7071  342.934   26.368  339.829   37.728  345.900   36.868  169.812   9.7324  171.477   9.4148 -1.664505 13.54103 
1 1 1   -5  -13   35 o  187.555   7.0870  410.594   30.416  400.459   42.454  421.282   43.599  183.513   10.131  188.229   10.141 -4.715973 14.33465 
1 1 1   -5  -13   36 o  195.724   10.426  460.250   46.610   0.0000   0.0000  460.250   46.610  ?   ?   195.724   10.426 0.000000 10.42580 
1 1 1   -5  -13   37 o   83.876   7.0171   83.210   13.369   68.506   17.646  103.019   20.482   74.561   10.624   92.084   9.8558 -17.52294 14.49152 
1 1 1   -5  -13   38 o   16.103   7.1887  -1.9463   5.4052   0.8329   5.9984 -13.9480   12.465   19.082   8.0396   20.472   9.7346 -1.389544 12.62529 
1 1 1   -5  -13   39 o  152.152   6.9938  275.457   24.329  280.452   34.930  270.750   33.906  150.492   10.185  147.997   10.053 2.494644 14.31090 
1 1 1   -5  -13   40 o   77.469   11.741   78.168   20.198   78.168   20.198   0.0000   0.0000   77.469   11.741  ?   ?  0.000000 11.74052 
1 1 1   -5  -13   41 o   54.633   9.3485   37.996   11.288   28.877   16.455   46.101   15.513   45.071   14.236   58.582   11.956 -13.51099 18.59084 
1 1 1   -5  -13   43 o   28.438   9.5652   10.207   7.3706   11.911   9.6369   7.8057   11.441   30.677   10.906   28.409   11.441 2.267694 15.80604 
1 1 1   -5  -13   44 o   23.283   9.2006   5.0683   7.2611   3.9162   9.5281   6.6642   11.214   24.288   10.176   27.220   11.190 -2.932570 15.12496 
1 1 1   -5  -13   45 o   75.046   11.125   77.827   18.560   0.0000   0.0000   77.827   18.560  ?   ?    75.046   11.125 0.000000 11.12469 
1 1 1   -5  -12    1 o  289.927   11.729  967.255   77.794   0.0000   0.0000  967.255   77.794  ?   ?   289.927   11.729 0.000000 11.72877 
1 1 1   -5  -12    2 o  599.222   14.417  4129.74  198.043  3984.46  281.009  4273.11  279.151  587.124   20.912  608.248   20.047 -21.12390 28.96862 
1 1 1   -5  -12    3 o  210.191   7.0640  507.382   33.989  482.466   48.667  531.108   47.491  204.721   10.404  214.879   9.6657 -10.15721 14.20097 
1 1 1   -5  -12    4 o  246.550   7.5933  698.031   42.866  733.464   61.281  664.083   59.984  252.522   10.610  240.233   10.920 12.28825 15.22559 
1 1 1   -5  -12    5 o  410.536   10.565  1936.18   99.350  1895.37  141.190  1976.22  139.823  405.693   15.208  414.324   14.745 -8.631317 21.18236 
1 1 1   -5  -12    6 o  154.305   6.3188  273.511   22.304  269.110   31.973  277.684   31.130  152.870   9.1657  155.324   8.7783 -2.453857 12.69133 
1 1 1   -5  -12    7 o  289.734   8.3606  963.753   55.473  822.339   78.895  1102.03   78.015  267.293   12.914  309.669   11.007 -42.37622 16.96809 
1 1 1   -5  -12    8 o  778.136   25.838  6992.31  460.260  6992.31  460.260   0.0000   0.0000  778.136   25.838  ?   ?  0.000000 25.83755 
1 1 1   -5  -12    9 o  247.371   10.877  703.460   61.532  703.460   61.532   0.0000   0.0000  247.371   10.877  ?   ?  0.000000 10.87715 
1 1 1   -5  -12   10 o  559.902   19.163  3607.91  245.609   0.0000   0.0000  3607.91  245.609  ?   ?   559.902   19.163 0.000000 19.16350 
1 1 1   -5  -12   11 o  735.718   17.306  6218.85  291.885  5468.13  413.273  6966.05  412.304  688.348   26.238  777.605   23.155 -89.25720 34.99385 
1 1 1   -5  -12   12 o  218.886   7.1891  549.991   36.025  610.742   51.638  492.387   50.283  230.533   9.7933  206.893   10.637 23.64003 14.45902 
1 1 1   -5  -12   13 o  342.160   13.046  1345.88  102.144   0.0000   0.0000  1345.88  102.144  ?   ?   342.160   13.046 0.000000 13.04615 
1 1 1   -5  -12   14 o   84.568   8.4217   82.844   16.110   0.0000   0.0000   82.844   16.110  ?   ?    84.568   8.4217 0.000000 8.421699 
1 1 1   -5  -12   15 o  633.602   15.030  4612.97  218.313  4959.70  309.331  4268.88  308.154  655.951   20.596  608.236   22.137 47.71478 30.23684 
1 1 1   -5  -12   16 o  515.782   12.597  3055.55  148.953  3316.79  211.244  2797.22  210.063  536.634   17.194  492.552   18.637 44.08139 25.35682 
1 1 1   -5  -12   17 o  925.107   21.351  9879.02  452.814 10317.16  640.915  9442.35  639.836  941.855   29.721  900.405   31.044 41.44977 42.97762 
1 1 1   -5  -12   18 o  403.589   10.428  1872.23   96.395  1910.25  136.815  1834.74  135.838  407.117   14.683  398.949   14.879 8.168060 20.90399 
1 1 1   -5  -12   19 o   98.695   9.3225  112.882   20.842  112.882   20.842   0.0000   0.0000   98.695   9.3225  ?   ?  0.000000 9.322508 
1 1 1   -5  -12   20 o  202.559   7.0242  471.578   32.568  517.818   46.506  427.077   45.623  212.030   9.5927  192.430   10.381 19.59995 14.13423 
1 1 1   -5  -12   22 o   92.593   9.1877   99.597   19.245   99.597   19.245   0.0000   0.0000   92.593   9.1877  ?   ?  0.000000 9.187712 
1 1 1   -5  -12   23 o  316.729   8.8435  1155.44   64.148  1107.29   90.963  1203.08   90.477  309.218   12.860  322.485   12.261 -13.26776 17.76837 
1 1 1   -5  -12   24 o  253.835   7.7728  741.884   45.177  746.006   64.288  737.863   63.499  253.954   11.069  252.577   10.993 1.376678 15.60041 
1 1 1   -5  -12   25 o  258.157   7.8673  767.850   46.505  731.813   66.045  803.289   65.495  251.284   11.496  263.444   10.868 -12.16034 15.81975 
1 1 1   -5  -12   26 o  281.165   11.694  917.601   75.211   0.0000   0.0000  917.601   75.211  ?   ?   281.165   11.694 0.000000 11.69424 
1 1 1   -5  -12   27 o  139.650   8.9916  226.109   28.633   0.0000   0.0000  226.109   28.633  ?   ?   139.650   8.9916 0.000000 8.991621 
1 1 1   -5  -12   28 o   73.900   6.4732   63.341   10.856   77.194   15.468   49.896   15.239   81.345   8.4162   64.788   10.629 16.55762 13.55739 
1 1 1   -5  -12   29 o  226.512   7.4000  592.369   38.374  569.793   54.480  614.599   54.061  221.257   10.773  229.965   10.281 -8.707916 14.89156 
1 1 1   -5  -12   30 o  238.548   7.5930  657.657   41.470  638.394   58.884  676.615   58.415  233.967   11.009  241.034   10.598 -7.066452 15.28117 
1 1 1   -5  -12   31 o   26.460   9.2144   7.2745   6.8538 -20.0214   9.7207   34.258   9.6649   15.749   7.7412   53.838   8.0800 -38.08887 11.18985 
1 1 1   -5  -12   32 o  304.239   8.7107  1074.94   60.691  1081.85   86.158  1068.13   85.505  303.191   12.422  301.269   12.407 1.922638 17.55697 
1 1 1   -5  -12   33 o   80.088   9.4384   75.794   16.996   75.794   16.996   0.0000   0.0000   80.088   9.4384  ?   ?  0.000000 9.438392 
1 1 1   -5  -12   34 o  160.844   6.6199  300.216   24.357  271.162   34.681  328.496   34.217  151.641   10.033  167.429   8.9472 -15.78833 13.44288 
1 1 1   -5  -12   35 o   46.261   7.9662   25.682   8.1434   33.840   11.787   18.231   11.264   52.685   10.127   38.804   11.697 13.88129 15.47168 
1 1 1   -5  -12   36 o   62.005   7.8645   45.801   10.928   44.130   13.956   48.450   17.569   59.984   10.533   62.075   12.772 -2.090855 16.55542 
1 1 1   -5  -12   37 o  151.966   9.8652  278.101   34.182   0.0000   0.0000  278.101   34.182  ?   ?   151.966   9.8652 0.000000 9.865173 
1 1 1   -5  -12   38 o   88.361   6.8369   92.429   13.741   89.470   18.419   96.142   20.636   85.666   9.5410   88.363   10.385 -2.697212 14.10251 
1 1 1   -5  -12   39 o   66.044   7.8421   52.752   11.642   47.032   15.037   61.311   18.393   60.717   11.216   69.010   12.065 -8.293736 16.47332 
1 1 1   -5  -12   40 o   62.108   12.321   50.958   16.923   50.958   16.923   0.0000   0.0000   62.108   12.321  ?   ?  0.000000 12.32086 
1 1 1   -5  -12   41 o   49.160   8.2140   30.130   8.9305   39.396   12.050   18.837   13.302   55.482   9.8339   37.840   12.850 17.64173 16.18074 
1 1 1   -5  -12   42 o   11.867   5.8239 -10.3998   5.4330 -10.5853   6.7899 -10.0696   9.0582   13.990   6.7866   17.338   8.2597 -3.347713 10.69021 
1 1 1   -5  -12   43 o   49.477   11.422   33.592   12.693   33.592   12.693   0.0000   0.0000   49.477   11.422  ?   ?  0.000000 11.42197 
1 1 1   -5  -12   44 o   10.419   5.1784 -11.2615   4.8025  -9.7271   5.7229 -14.9149   8.8305   12.498   6.1003   15.307   7.4940 -2.808963 9.663016 
1 1 1   -5  -12   45 o   54.506   8.0529   37.951   9.7598   45.495   13.034   28.324   14.725   58.124   10.151   43.134   13.444 14.99001 16.84629 
1 1 1   -5  -11    1 o  406.230   14.805  1900.49  137.642   0.0000   0.0000  1900.49  137.642  ?   ?   406.230   14.805 0.000000 14.80491 
1 1 1   -5  -11    2 o  500.710   17.484  2891.26  200.385   0.0000   0.0000  2891.26  200.385  ?   ?   500.710   17.484 0.000000 17.48428 
1 1 1   -5  -11    3 f  407.872   10.520  1911.63   98.279  1936.66  139.841  1887.21  138.149  410.022   14.902  404.745   14.915 5.277374 21.08364 
1 1 1   -5  -11    4 o  284.868   8.2725  931.980   53.966  870.109   76.956  991.844   75.698  274.912   12.242  293.642   11.266 -18.73074 16.63681 
1 1 1   -5  -11    5 o  383.478   10.037  1689.44   88.158  1702.12  125.402  1677.05  123.959  384.471   14.253  381.632   14.194 2.839020 20.11451 
1 1 1   -5  -11    6 o  876.246   20.286  8853.58  407.497  9061.47  577.053  8646.79  575.526  883.459   28.530  862.749   29.141 20.71014 40.78177 
1 1 1   -5  -11    7 o  469.091   11.682  2526.66  125.629  2570.93  178.336  2483.05  177.003  472.486   16.490  464.308   16.656 8.177582 23.43818 
1 1 1   -5  -11    8 o  516.618   12.619  3064.57  149.444  3237.75  212.002  2893.52  210.695  530.305   17.463  501.170   18.370 29.13495 25.34541 
1 1 1   -5  -11    9 o  234.277   10.593  631.059   56.742  631.059   56.742   0.0000   0.0000  234.277   10.593  ?   ?  0.000000 10.59260 
1 1 1   -5  -11   10 o  829.517   27.395  7944.38  520.231  7944.38  520.231   0.0000   0.0000  829.517   27.395  ?   ?  0.000000 27.39476 
1 1 1   -5  -11   11 o  981.300   22.652 11081.17  509.583  9846.73  721.179 12312.06  720.141  922.101   34.176  1032.29   30.464 -110.1855 45.78275 
1 1 1   -5  -11   12 o  244.096   7.5560  683.908   42.231  693.610   60.112  674.453   59.343  245.652   10.700  242.228   10.713 3.423416 15.14139 
1 1 1   -5  -11   13 o  1041.11   23.855 12482.48  569.344 12619.65  805.714 12345.68  804.635  1043.85   33.714  1032.34   34.046 11.50989 47.91438 
1 1 1   -5  -11   14 o  418.023   10.701  2006.33  102.458  1950.74  145.389  2061.17  144.412  411.810   15.428  423.371   14.903 -11.56036 21.45003 
1 1 1   -5  -11   15 o  588.677   20.029  3992.71  269.906   0.0000   0.0000  3992.71  269.906  ?   ?   588.677   20.029 0.000000 20.02946 
1 1 1   -5  -11   16 o  178.422   6.6617  365.593   27.200  363.764   38.973  367.330   37.980  177.792   9.5976  178.685   9.3040 -0.8929443 13.36700 
1 1 1   -5  -11   17 o  713.767   16.747  5862.36  274.031  6205.29  388.112  5521.44  386.969  732.700   23.135  690.758   24.476 41.94116 33.67955 
1 1 1   -5  -11   18 o  852.960   28.311  8463.66  552.819  8463.66  552.819   0.0000   0.0000  852.960   28.311  ?   ?  0.000000 28.31114 
1 1 1   -5  -11   19 o  559.313   13.535  3600.31  173.551  3719.32  245.942  3482.28  244.937  567.073   18.945  548.535   19.509 18.53790 27.19455 
1 1 1   -5  -11   20 o  310.337   8.6931  1107.11   61.784  1129.14   87.814  1085.51   86.944  312.967   12.263  306.835   12.386 6.132263 17.42986 
1 1 1   -5  -11   21 o   46.799   10.889   26.217   11.461   0.0000   0.0000   26.217   11.461  ?   ?    46.799   10.889 0.000000 10.88879 
1 1 1   -5  -11   22 o  388.894   14.507  1750.94  129.107  1750.94  129.107   0.0000   0.0000  388.894   14.507  ?   ?  0.000000 14.50714 
1 1 1   -5  -11   23 o  421.120   15.415  2058.90  148.564  2058.90  148.564   0.0000   0.0000  421.120   15.415  ?   ?  0.000000 15.41495 
1 1 1   -5  -11   24 o  183.734   6.7921  388.471   28.559  380.901   40.725  395.795   40.061  181.542   9.8221  185.120   9.4713 -3.577957 13.64481 
1 1 1   -5  -11   25 o  241.255   7.5900  670.260   41.925  678.634   59.642  662.080   58.947  242.191   10.769  239.212   10.777 2.979492 15.23538 
1 1 1   -5  -11   26 o  268.867   8.0387  833.374   49.492  867.718   70.358  799.735   69.633  273.613   11.241  262.563   11.597 11.04971 16.15095 
1 1 1   -5  -11   27 o  347.724   13.425  1409.67  106.815   0.0000   0.0000  1409.67  106.815  ?   ?   347.724   13.425 0.000000 13.42501 
1 1 1   -5  -11   28 o   51.041   10.469   31.262   11.838   0.0000   0.0000   31.262   11.838  ?   ?    51.041   10.469 0.000000 10.46894 
1 1 1   -5  -11   29 o  154.096   6.4973  273.903   22.901  235.736   32.546  311.332   32.230  142.292   10.042  163.930   8.6064 -21.63857 13.22538 
1 1 1   -5  -11   30 o  201.215   7.0511  467.408   32.474  463.163   46.188  471.557   45.668  199.543   10.130  201.408   9.9214 -1.864227 14.17939 
1 1 1   -5  -11   31 o  140.087   6.4091  226.667   20.528  228.682   29.246  224.711   28.820  140.160   9.1523  138.945   9.0981 1.214813 12.90507 
1 1 1   -5  -11   32 o  294.149   8.5320  1003.79   57.472  988.638   81.621  1018.69   80.940  290.051   12.303  294.604   12.010 -4.552429 17.19311 
1 1 1   -5  -11   33 o  193.814   6.9934  435.044   31.022  448.456   44.251  422.083   43.501  195.785   9.8912  189.872   10.030 5.912827 14.08651 
1 1 1   -5  -11   34 f  225.839   10.765  601.350   55.573  601.350   55.573   0.0000   0.0000  225.839   10.765  ?   ?  0.000000 10.76510 
1 1 1   -5  -11   35 o  121.906   6.3281  172.768   17.624  185.349   25.325  160.954   24.542  125.448   8.8632  116.720   9.2476 8.728432 12.80915 
1 1 1   -5  -11   36 o  150.263   6.5390  263.377   22.471  275.193   32.237  252.210   31.339  152.282   9.2785  145.678   9.4348 6.604324 13.23272 
1 1 1   -5  -11   37 f   55.396   8.4037   37.030   10.337   25.827   13.221   54.652   16.582   45.159   12.396   66.389   11.300 -21.23009 16.77357 
1 1 1   -5  -11   38 o  116.496   9.8768  164.867   26.129   0.0000   0.0000  164.867   26.129  ?   ?   116.496   9.8768 0.000000 9.876788 
1 1 1   -5  -11   39 o   38.951   10.836   19.327   10.028   19.327   10.028   0.0000   0.0000   38.951   10.836  ?   ?  0.000000 10.83597 
1 1 1   -5  -11   40 o   59.793   6.9798   43.050   9.3877   45.799   12.163   39.000   14.764   60.778   9.0017   54.394   12.147 6.384167 15.11883 
1 1 1   -5  -11   41 f   55.485   11.668   40.769   14.370   0.0000   0.0000   40.769   14.370  ?   ?    55.485   11.668 0.000000 11.66837 
1 1 1   -5  -11   42 o  103.961   6.6729  129.950   15.819  115.608   22.327  144.407   22.416   94.929   10.431  107.427   9.1905 -12.49837 13.90254 
1 1 1   -5  -11   43 o   12.825   6.1493  -6.8371   5.1959  -2.3495   6.3864 -15.6240   8.9365   17.113   7.7129   15.369   7.5273 1.744188 10.77724 
1 1 1   -5  -11   44 o   55.981   11.217   43.004   13.893   43.004   13.893   0.0000   0.0000   55.981   11.217  ?   ?  0.000000 11.21661 
1 1 1   -5  -11   45 o   22.621   9.5928   2.4836   8.6314   2.4836   8.6314   0.0000   0.0000   22.621   9.5928  ?   ?  0.000000 9.592788 
1 1 1   -5  -10    1 o  158.616   6.4580  289.015   23.433  263.047   33.775  313.116   32.539  151.077   9.8052  164.973   8.6339 -13.89598 13.06467 
1 1 1   -5  -10    2 o  534.432   18.479  3293.68  226.061   0.0000   0.0000  3293.68  226.061  ?   ?   534.432   18.479 0.000000 18.47938 
1 1 1   -5  -10    3 o  615.167   20.874  4371.53  293.952   0.0000   0.0000  4371.53  293.952  ?   ?   615.167   20.874 0.000000 20.87443 
1 1 1   -5  -10    4 o  139.156   6.1930  222.533   19.707  211.732   28.382  232.587   27.384  135.511   9.1907  142.118   8.4432 -6.607132 12.48027 
1 1 1   -5  -10    5 o  246.258   7.5980  696.422   42.842  770.377   61.292  625.771   59.907  258.815   10.351  233.143   11.242 25.67268 15.28166 
1 1 1   -5  -10    6 o  892.995   20.686  9202.64  423.475  9261.49  599.682  9144.12  598.088  892.332   29.355  886.605   29.467 5.727234 41.59391 
1 1 1   -5  -10    7 o  115.447   5.9467  153.252   15.685  163.977   22.571  143.236   21.812  119.259   8.3079  111.396   8.6082 7.863152 11.96338 
1 1 1   -5  -10    8 o  927.142   21.522  9910.20  457.432  8936.11  647.591 10880.19  646.225  876.666   32.278  968.703   29.133 -92.03735 43.48131 
1 1 1   -5  -10    9 o  325.146   8.9428  1213.72   66.594  1234.14   94.775  1193.81   93.594  327.613   12.643  322.203   12.696 5.410126 17.91739 
1 1 1   -5  -10   10 o  835.577   27.600  8065.63  527.948  8065.63  527.948   0.0000   0.0000  835.577   27.600  ?   ?  0.000000 27.59956 
1 1 1   -5  -10   11 o  459.650   16.371  2429.90  172.230  2429.90  172.230   0.0000   0.0000  459.650   16.371  ?   ?  0.000000 16.37103 
1 1 1   -5  -10   12 o  958.786   22.052 10575.79  484.696 10573.16  686.046 10578.42  684.884  956.375   31.334  956.629   31.272 -0.2539063 44.26912 
1 1 1   -5  -10   13 o  612.366   14.648  4305.48  205.637  4068.03  291.320  4541.30  290.313  594.290   21.418  628.116   20.188 -33.82587 29.43283 
1 1 1   -5  -10   14 o  547.136   13.261  3436.43  166.324  3480.62  235.732  3392.62  234.707  549.921   18.726  542.897   18.887 7.024109 26.59717 
1 1 1   -5  -10   15 o  147.313   6.3118  249.291   21.266  260.690   30.569  238.601   29.603  150.491   8.9006  143.942   9.0164 6.548752 12.66949 
1 1 1   -5  -10   16 o  661.070   22.208  5041.28  336.077   0.0000   0.0000  5041.28  336.077  ?   ?   661.070   22.208 0.000000 22.20798 
1 1 1   -5  -10   17 o  802.459   26.639  7455.64  489.365  7455.64  489.365   0.0000   0.0000  802.459   26.639  ?   ?  0.000000 26.63869 
1 1 1   -5  -10   18 o  292.789   8.3734  984.482   56.145  1091.27   80.100  881.345   78.719  308.036   11.363  276.681   12.443 31.35492 16.85016 
1 1 1   -5  -10   19 o  576.352   13.865  3822.19  183.198  4063.91  259.646  3582.57  258.520  592.971   19.126  556.414   20.301 36.55658 27.89153 
1 1 1   -5  -10   20 o  376.860   14.023  1638.31  120.942   0.0000   0.0000  1638.31  120.942  ?   ?   376.860   14.023 0.000000 14.02345 
1 1 1   -5  -10   21 o  250.992   7.7035  724.123   44.272  789.959   63.192  660.656   62.044  261.851   10.549  239.325   11.341 22.52580 15.48850 
1 1 1   -5  -10   22 o  381.166   10.012  1672.89   87.406  1730.19  124.118  1616.53  123.109  386.808   14.020  373.781   14.394 13.02664 20.09390 
1 1 1   -5  -10   23 o  167.279   9.4794  323.076   36.203  323.076   36.203   0.0000   0.0000  167.279   9.4794  ?   ?  0.000000 9.479415 
1 1 1   -5  -10   24 o  238.061   10.776  654.918   58.655  654.918   58.655   0.0000   0.0000  238.061   10.776  ?   ?  0.000000 10.77579 
1 1 1   -5  -10   25 o  275.147   8.1326  871.993   51.241  879.813   72.860  864.340   72.077  275.701   11.554  273.267   11.532 2.434235 16.32370 
1 1 1   -5  -10   26 o  220.908   7.2837  562.079   36.836  553.996   52.360  569.999   51.831  218.748   10.472  221.945   10.214 -3.196960 14.62839 
1 1 1   -5  -10   27 o   81.972   6.2984   77.722   11.745   79.331   16.755   76.167   16.469   82.437   9.0124   80.751   9.0520 1.686668 12.77353 
1 1 1   -5  -10   28 o  277.242   11.617  893.652   73.670   0.0000   0.0000  893.652   73.670  ?   ?   277.242   11.617 0.000000 11.61704 
1 1 1   -5  -10   29 o  250.326   10.999  728.651   62.962   0.0000   0.0000  728.651   62.962  ?   ?   250.326   10.999 0.000000 10.99853 
1 1 1   -5  -10   30 o   57.662   7.0586   38.890   9.1363   43.270   12.992   34.605   12.851   60.381   9.7154   53.657   10.821 6.723740 14.54244 
1 1 1   -5  -10   31 o  448.212   11.471  2343.56  117.763  2413.72  166.975  2274.12  166.113  451.016   16.176  437.371   16.598 13.64514 23.17612 
1 1 1   -5  -10   32 o   67.252   9.9244   53.676   14.841   53.676   14.841   0.0000   0.0000   67.252   9.9244  ?   ?  0.000000 9.924370 
1 1 1   -5  -10   33 o   75.069   6.7126   65.610   11.430   68.208   16.010   62.910   16.324   76.006   9.3877   72.792   10.050 3.213615 13.75250 
1 1 1   -5  -10   34 o   28.088   9.0597   8.9681   6.6370   6.1474   9.6837   11.467   9.1144   27.839   10.732   32.001   10.634 -4.161200 15.10872 
1 1 1   -5  -10   35 o   31.567   10.931   10.788   9.6386   10.788   9.6386   0.0000   0.0000   31.567   10.931  ?   ?  0.000000 10.93089 
1 1 1   -5  -10   36 o   84.962   8.9823   85.931   17.230   0.0000   0.0000   85.931   17.230  ?   ?    84.962   8.9823 0.000000 8.982307 
1 1 1   -5  -10   37 o   81.435   6.3357   77.761   11.735   84.254   16.954   71.789   16.259   83.881   8.9553   77.199   9.3793 6.682045 12.96799 
1 1 1   -5  -10   38 o  115.316   9.1937  159.995   24.103  159.995   24.103   0.0000   0.0000  115.316   9.1937  ?   ?  0.000000 9.193683 
1 1 1   -5  -10   39 o  127.654   9.7531  198.771   28.326   0.0000   0.0000  198.771   28.326  ?   ?   127.654   9.7531 0.000000 9.753148 
1 1 1   -5  -10   40 o   74.036   10.902   69.453   17.950   0.0000   0.0000   69.453   17.950  ?   ?    74.036   10.902 0.000000 10.90172 
1 1 1   -5  -10   41 o  109.164   6.5256  142.160   16.256  121.737   22.544  164.279   23.462   98.314   10.149  115.454   8.9339 -17.14007 13.52071 
1 1 1   -5  -10   42 o   52.294   8.4864   34.213   9.8252   16.335   13.794   52.625   13.998   36.036   13.020   64.275   9.8105 -28.23820 16.30194 
1 1 1   -5  -10   43 f   60.990   7.6617   45.999   10.477   42.937   14.280   49.567   15.417   56.518   11.415   60.778   11.486 -4.259747 16.19352 
1 1 1   -5  -10   44 o   28.660   9.6154   10.393   7.4486   12.959   9.5518   6.4102   11.899   31.595   10.884   27.834   11.492 3.761534 15.82848 
1 1 1   -5  -10   45 o   43.185   11.939   26.650   12.215   26.650   12.215   0.0000   0.0000   43.185   11.939  ?   ?  0.000000 11.93906 
1 1 1   -5   -9    1 o  610.899   14.638  4287.84  204.999  4356.17  290.906  4220.44  288.929  614.680   20.674  604.985   20.864 9.694946 29.37204 
1 1 1   -5   -9    2 o  800.370   18.634  7372.92  341.890  7614.15  484.550  7133.77  482.467  811.350   26.085  785.102   26.846 26.24847 37.43206 
1 1 1   -5   -9    3 o  543.962   18.756  3411.17  233.539   0.0000   0.0000  3411.17  233.539  ?   ?   543.962   18.756 0.000000 18.75608 
1 1 1   -5   -9    4 o   72.823   8.1057   61.597   13.303   0.0000   0.0000   61.597   13.303  ?   ?    72.823   8.1057 0.000000 8.105678 
1 1 1   -5   -9    5 o  305.078   8.6481  1068.93   60.422  1006.50   86.209  1129.20   84.709  295.679   12.748  313.306   11.815 -17.62723 17.38157 
1 1 1   -5   -9    6 o  273.086   8.0678  856.458   50.452  862.139   72.074  851.000   70.646  273.719   11.512  271.956   11.357 1.762970 16.17082 
1 1 1   -5   -9    7 o  334.012   9.1432  1281.40   69.944  1234.55   99.653  1326.89   98.194  327.464   13.302  339.580   12.636 -12.11600 18.34717 
1 1 1   -5   -9    8 o  467.102   11.665  2505.63  124.908  2478.71  177.365  2532.12  175.936  463.827   16.708  468.849   16.394 -5.021301 23.40786 
1 1 1   -5   -9    9 o  745.339   17.429  6390.35  297.800  6580.45  421.903  6201.58  420.406  754.668   24.419  732.438   25.075 22.22955 35.00063 
1 1 1   -5   -9   10 f  961.683   22.167 10651.25  488.696 10400.86  691.815 10900.62  690.429  947.387   31.899  970.170   31.084 -22.78278 44.53957 
1 1 1   -5   -9   11 o  651.039   21.966  4883.12  327.365  4883.12  327.365   0.0000   0.0000  651.039   21.966  ?   ?  0.000000 21.96591 
1 1 1   -5   -9   12 o  539.734   18.668  3351.83  230.629  3351.83  230.629   0.0000   0.0000  539.734   18.668  ?   ?  0.000000 18.66765 
1 1 1   -5   -9   13 o  719.810   16.911  5951.69  279.060  5749.83  395.225  6152.38  394.079  706.254   24.448  730.733   23.556 -24.47888 33.94934 
1 1 1   -5   -9   14 o  591.381   14.168  4015.18  192.075  4122.50  272.207  3908.75  271.066  598.440   19.869  582.643   20.325 15.79675 28.42374 
1 1 1   -5   -9   15 o  590.763   14.160  4007.44  191.766  4094.99  271.749  3920.59  270.651  596.338   19.906  583.437   20.266 12.90033 28.40736 
1 1 1   -5   -9   16 o  753.099   25.076  6548.88  432.314  6548.88  432.314   0.0000   0.0000  753.099   25.076  ?   ?  0.000000 25.07578 
1 1 1   -5   -9   17 o  480.878   16.886  2662.72  185.855   0.0000   0.0000  2662.72  185.855  ?   ?   480.878   16.886 0.000000 16.88551 
1 1 1   -5   -9   18 o  422.905   15.255  2059.47  147.649   0.0000   0.0000  2059.47  147.649  ?   ?   422.905   15.255 0.000000 15.25460 
1 1 1   -5   -9   19 o  133.670   8.6523  205.939   26.371   0.0000   0.0000  205.939   26.371  ?   ?   133.670   8.6523 0.000000 8.652340 
1 1 1   -5   -9   20 o  103.736   6.2332  123.905   14.755  126.850   21.549  121.305   20.245  104.708   9.0666  102.415   8.7052 2.292603 12.56913 
1 1 1   -5   -9   21 o  477.351   11.885  2622.72  130.063  2647.36  184.473  2598.35  183.404  478.298   16.851  473.828   16.912 4.469940 23.87353 
1 1 1   -5   -9   22 o  311.547   8.7394  1116.48   62.355  1140.05   88.688  1093.44   87.688  314.275   12.334  307.752   12.455 6.522827 17.52853 
1 1 1   -5   -9   23 o  458.946   11.551  2429.68  121.430  2464.47  172.243  2395.30  171.219  460.773   16.332  454.204   16.471 6.569122 23.19558 
1 1 1   -5   -9   24 o  421.713   15.465  2065.77  149.258  2065.77  149.258   0.0000   0.0000  421.713   15.465  ?   ?  0.000000 15.46523 
1 1 1   -5   -9   25 o  125.817   9.0390  183.229   25.897  183.229   25.897   0.0000   0.0000  125.817   9.0390  ?   ?  0.000000 9.038980 
1 1 1   -5   -9   26 o  265.299   7.9735  810.937   48.438  821.292   68.865  800.798   68.145  266.299   11.306  262.943   11.332 3.355499 16.00746 
1 1 1   -5   -9   27 o  169.337   6.6196  330.307   25.648  335.891   36.550  324.890   35.999  170.343   9.3961  167.519   9.4119 2.823929 13.29929 
1 1 1   -5   -9   28 o  101.659   6.1963  119.302   14.372  134.804   20.547  104.452   20.110  107.789   8.3810   94.634   9.3934 13.15530 12.58874 
1 1 1   -5   -9   29 o  161.234   9.2673  301.507   34.110   0.0000   0.0000  301.507   34.110  ?   ?   161.234   9.2673 0.000000 9.267282 
1 1 1   -5   -9   30 o  394.618   14.811  1830.20  133.746   0.0000   0.0000  1830.20  133.746  ?   ?   394.618   14.811 0.000000 14.81077 
1 1 1   -5   -9   31 o  325.701   9.0810  1229.32   67.738  1264.59   96.324  1194.81   95.275  328.583   12.812  319.250   13.046 9.332581 18.28503 
1 1 1   -5   -9   32 o   53.991   7.3641   34.278   8.8773   24.988   12.682   43.204   12.431   45.414   12.002   60.350   9.2819 -14.93598 15.17258 
1 1 1   -5   -9   33 o  193.730   7.0054  434.255   31.061  414.647   44.382  453.079   43.485  188.270   10.323  197.070   9.6548 -8.800491 14.13413 
1 1 1   -5   -9   34 o   77.170   9.5529   70.522   16.539   0.0000   0.0000   70.522   16.539  ?   ?    77.170   9.5529 0.000000 9.552853 
1 1 1   -5   -9   35 o   48.721   7.6496   28.252   8.2626   27.620   11.961   28.829   11.427   47.416   11.186   48.567   10.565 -1.150867 15.38655 
1 1 1   -5   -9   36 o  107.925   9.0294  137.992   22.135  137.992   22.135   0.0000   0.0000  107.925   9.0294  ?   ?  0.000000 9.029389 
1 1 1   -5   -9   37 o   18.213   7.1761   2.2650   4.4054   9.3654   5.6381  -8.8664   7.0593   27.950   8.2397   15.315   7.2946 12.63509 11.00468 
1 1 1   -5   -9   38 o  122.862   6.2978  176.864   17.679  157.453   25.243  195.550   24.767  114.190   9.7358  128.096   8.4820 -13.90518 12.91238 
1 1 1   -5   -9   39 o   81.830   6.8811   79.420   12.789   60.358   16.833  105.441   19.668   69.479   10.929   93.132   9.3379 -23.65263 14.37513 
1 1 1   -5   -9   40 o  127.873   9.6822  200.945   28.172   0.0000   0.0000  200.945   28.172  ?   ?   127.873   9.6822 0.000000 9.682201 
1 1 1   -5   -9   41 o   89.715   6.5221   96.021   13.322   90.199   18.251  102.662   19.491   85.101   9.5179   90.855   9.4984 -5.753334 13.44661 
1 1 1   -5   -9   42 f   93.821   6.5083  105.366   13.911  100.011   19.130  111.375   20.266   89.318   9.4878   94.278   9.5066 -4.960114 13.43101 
1 1 1   -5   -9   43 o   88.741   6.8901   95.354   13.907  107.979   19.042   80.919   20.360   92.708   9.0756   77.930   11.762 14.77797 14.85664 
1 1 1   -5   -9   44 o   33.284   9.9814   14.677   8.2179   10.487   10.882   20.239   12.537   30.093   11.432   38.054   12.465 -7.961754 16.91340 
1 1 1   -5   -9   45 o   48.756   8.5490   30.600   9.2070   37.736   12.628   22.502   13.453   52.641   10.826   39.432   12.912 13.20980 16.84956 
1 1 1   -5   -8    1 o  356.022   9.6263  1455.21   78.494   0.0000   0.0000  1455.21   78.494  ?   ?   356.022   9.6263 0.000000 9.626285 
1 1 1   -5   -8    2 o  415.568   15.136  1986.75  143.953   0.0000   0.0000  1986.75  143.953  ?   ?   415.568   15.136 0.000000 15.13582 
1 1 1   -5   -8    3 o  624.319   14.874  4478.75  212.882  4735.72  302.063  4225.17  300.068  640.929   20.585  605.167   21.664 35.76135 29.88466 
1 1 1   -5   -8    4 o  590.203   20.127  4017.61  271.918   0.0000   0.0000  4017.61  271.918  ?   ?   590.203   20.127 0.000000 20.12677 
1 1 1   -5   -8    5 o  104.424   8.2066  125.882   19.488   0.0000   0.0000  125.882   19.488  ?   ?   104.424   8.2066 0.000000 8.206568 
1 1 1   -5   -8    6 o  178.859   6.6666  367.447   27.287  362.336   39.227  372.238   37.982  177.403   9.6821  179.852   9.2432 -2.449310 13.38581 
1 1 1   -5   -8    7 o   62.494   5.8199   45.177   8.2419   51.337   12.099   39.844   11.258   66.396   8.1173   58.288   8.6907 8.108723 11.89192 
1 1 1   -5   -8    8 o  428.427   10.969  2109.06  107.640  1948.06  153.026  2266.74  151.438  411.121   16.269  443.711   14.909 -32.59067 22.06708 
1 1 1   -5   -8    9 o  388.066   10.141  1729.64   90.143  1709.49  128.274  1749.30  126.704  385.386   14.545  389.891   14.200 -4.505035 20.32717 
1 1 1   -5   -8   10 o  357.119   9.5517  1464.28   78.127  1426.74  111.164  1500.92  109.825  352.185   13.795  361.283   13.283 -9.098145 19.15076 
1 1 1   -5   -8   11 o  943.282   21.751 10241.00  470.344 10045.62  665.899 10435.52  664.438  931.703   31.221  949.821   30.555 -18.11798 43.68452 
1 1 1   -5   -8   12 o  428.097   15.507  2107.26  151.931  2107.26  151.931   0.0000   0.0000  428.097   15.507  ?   ?  0.000000 15.50681 
1 1 1   -5   -8   13 o  559.019   19.234  3595.97  246.119  3595.97  246.119   0.0000   0.0000  559.019   19.234  ?   ?  0.000000 19.23389 
1 1 1   -5   -8   14 o  570.267   13.775  3733.02  180.080  3552.06  255.261  3912.31  254.086  555.459   20.079  583.107   19.033 -27.64801 27.66672 
1 1 1   -5   -8   15 o  543.473   18.784  3399.58  233.672  3399.58  233.672   0.0000   0.0000  543.473   18.784  ?   ?  0.000000 18.78381 
1 1 1   -5   -8   16 o  585.301   14.058  3934.01  188.631  3960.35  267.351  3907.91  266.181  586.374   19.918  582.468   19.964 3.906311 28.20065 
1 1 1   -5   -8   17 o  240.753   7.5434  665.442   41.582  707.019   59.502  625.756   58.133  247.988   10.490  233.245   10.902 14.74356 15.12951 
1 1 1   -5   -8   18 o  437.709   15.664  2205.97  156.923   0.0000   0.0000  2205.97  156.923  ?   ?   437.709   15.664 0.000000 15.66399 
1 1 1   -5   -8   19 o  272.192   11.312  852.497   70.433   0.0000   0.0000  852.497   70.433  ?   ?   272.192   11.312 0.000000 11.31231 
1 1 1   -5   -8   20 o  252.041   7.7106  729.760   44.499  814.432   63.645  648.787   62.239  266.038   10.456  237.296   11.475 28.74123 15.52460 
1 1 1   -5   -8   21 o  403.956   10.448  1877.29   96.674  1907.42  137.304  1847.68  136.138  406.448   14.761  400.001   14.872 6.446777 20.95367 
1 1 1   -5   -8   22 o  595.768   14.357  4096.96  196.080  4054.20  277.884  4139.37  276.717  590.145   20.572  596.453   20.267 -6.307800 28.87818 
1 1 1   -5   -8   23 o  124.930   6.2489  179.628   17.840  174.985   25.688  183.954   24.794  123.007   9.1757  126.200   8.6220 -3.193352 12.59095 
1 1 1   -5   -8   24 o  366.427   9.7572  1547.17   81.889  1555.11  116.349  1539.38  115.275  366.383   13.878  364.539   13.819 1.843872 19.58450 
1 1 1   -5   -8   25 o  146.937   9.1453  249.568   30.653  249.568   30.653   0.0000   0.0000  146.937   9.1453  ?   ?  0.000000 9.145337 
1 1 1   -5   -8   26 o  182.571   9.7019  385.436   40.460  385.436   40.460   0.0000   0.0000  182.571   9.7019  ?   ?  0.000000 9.701859 
1 1 1   -5   -8   27 o  319.920   8.9435  1181.10   65.527  1175.69   93.129  1186.41   92.217  318.066   12.798  319.579   12.612 -1.512604 17.96844 
1 1 1   -5   -8   28 o  275.017   8.1769  872.686   51.495  871.007   73.253  874.327   72.404  273.812   11.697  274.384   11.537 -0.5721741 16.42902 
1 1 1   -5   -8   29 o  170.548   6.7118  335.356   26.190  295.161   37.260  374.607   36.820  159.344   10.255  179.868   8.9578 -20.52388 13.61620 
1 1 1   -5   -8   30 f  250.593   11.030  730.412   63.211   0.0000   0.0000  730.412   63.211  ?   ?   250.593   11.030 0.000000 11.03032 
1 1 1   -5   -8   31 o  164.845   9.4165  315.763   35.437   0.0000   0.0000  315.763   35.437  ?   ?   164.845   9.4165 0.000000 9.416463 
1 1 1   -5   -8   32 o   15.959   7.1605  -2.5476   5.4361  -4.0049   7.8988  -1.2363   7.4928   19.040   8.5797   20.080   8.7305 -1.040485 12.24065 
1 1 1   -5   -8   33 o  203.164   7.1269  477.485   33.142  484.382   47.452  470.916   46.308  203.659   10.196  200.840   10.090 2.819107 14.34474 
1 1 1   -5   -8   34 o  124.463   6.3560  179.412   18.075  177.411   26.073  181.264   25.080  123.042   9.3126  124.510   8.8443 -1.468239 12.84316 
1 1 1   -5   -8   35 o   78.802   6.3746   72.344   11.417   52.519   16.203   91.893   16.090   65.870   11.126   88.495   8.0183 -22.62478 13.71448 
1 1 1   -5   -8   36 o   78.383   6.3256   71.758   11.270   73.249   16.017   70.295   15.860   78.445   9.0740   76.791   9.1917 1.654175 12.91607 
1 1 1   -5   -8   37 o  103.695   9.0561  128.045   21.312  128.045   21.312   0.0000   0.0000  103.695   9.0561  ?   ?  0.000000 9.056125 
1 1 1   -5   -8   38 o   54.475   6.5950   35.190   8.0683   40.231   11.337   30.017   11.485   57.580   8.8735   49.051   10.529 8.528778 13.76914 
1 1 1   -5   -8   39 o   14.624   6.8484  -5.4975   5.7515   0.0000   0.0000  -5.4975   5.7515  ?   ?    14.624   6.8484 0.000000 6.848415 
1 1 1   -5   -8   40 o   70.447   6.8120   59.197   10.864   47.287   14.579   74.068   16.291   61.109   10.802   77.624   9.3425 -16.51496 14.28170 
1 1 1   -5   -8   41 o   27.972   11.442   5.4019   11.652   0.0000   0.0000   5.4019   11.652  ?   ?    27.972   11.442 0.000000 11.44157 
1 1 1   -5   -8   42 o   36.848   8.8203   17.269   7.3515   13.862   9.0754   23.769   12.537   33.078   10.587   42.056   12.257 -8.978096 16.19590 
1 1 1   -5   -8   43 o   41.608   8.7022   22.051   8.0332   13.340   10.178   36.444   13.082   32.601   11.235   52.305   11.245 -19.70317 15.89598 
1 1 1   -5   -8   44 o   27.067   10.881   6.5885   10.330   0.0000   0.0000   6.5885   10.330  ?   ?    27.067   10.881 0.000000 10.88115 
1 1 1   -5   -8   45 o   29.651   11.528   9.8254   11.243   0.0000   0.0000   9.8254   11.243  ?   ?    29.651   11.528 0.000000 11.52785 
1 1 1   -5   -7    1 o  1057.98   24.306 12895.43  589.497   0.0000   0.0000 12895.43  589.497  ?   ?   1057.98   24.306 0.000000 24.30554 
1 1 1   -5   -7    2 o  857.644   19.877  8461.46  390.800   0.0000   0.0000  8461.46  390.800  ?   ?   857.644   19.877 0.000000 19.87688 
1 1 1   -5   -7    3 o  607.866   14.621  4244.27  203.739   0.0000   0.0000  4244.27  203.739  ?   ?   607.866   14.621 0.000000 14.62067 
1 1 1   -5   -7    4 o  639.339   15.234  4697.24  223.274  4763.11  316.737  4632.17  314.786  642.633   21.530  633.697   21.701 8.936035 30.56925 
1 1 1   -5   -7    5 o  338.976   13.029  1321.83  101.056   0.0000   0.0000  1321.83  101.056  ?   ?   338.976   13.029 0.000000 13.02878 
1 1 1   -5   -7    6 o  597.134   20.346  4116.77  278.107   0.0000   0.0000  4116.77  278.107  ?   ?   597.134   20.346 0.000000 20.34588 
1 1 1   -5   -7    7 o  503.658   12.471  2914.81  143.987  2758.34  204.590  3068.38  202.681  488.925   18.286  515.907   17.161 -26.98196 25.07722 
1 1 1   -5   -7    8 o  125.178   6.0581  180.131   17.333  179.651   24.968  180.577   24.081  124.811   8.7825  125.163   8.4420 -0.3516388 12.18193 
1 1 1   -5   -7    9 o  662.432   15.712  5046.93  238.604  5047.55  338.380  5046.32  336.502  660.954   22.365  660.902   22.242 0.5187988E-01 31.54163 
1 1 1   -5   -7   10 o  402.129   10.406  1857.05   95.846  1871.25  136.418  1843.21  134.691  403.276   14.781  400.248   14.705 3.028198 20.84955 
1 1 1   -5   -7   11 o  182.068   6.6676  380.625   27.782  403.573   39.967  359.169   38.646  187.333   9.3360  176.683   9.5773 10.64989 13.37479 
1 1 1   -5   -7   12 o  1358.14   30.961 21300.63  963.958 20836.22  1364.13 21763.84  1362.35  1337.24   44.561  1367.22   43.522 -29.98438 62.28822 
1 1 1   -5   -7   13 o  991.226   32.431 11359.67  735.946 11359.67  735.946   0.0000   0.0000  991.226   32.431  ?   ?  0.000000 32.43093 
1 1 1   -5   -7   14 o  1126.70   36.709 14711.97  946.895 14711.97  946.895   0.0000   0.0000  1126.70   36.709  ?   ?  0.000000 36.70917 
1 1 1   -5   -7   15 o  623.502   21.149  4477.16  301.861  4477.16  301.861   0.0000   0.0000  623.502   21.149  ?   ?  0.000000 21.14946 
1 1 1   -5   -7   16 o  1272.43   29.065 18699.18  847.831 18164.14  1199.68 19233.04  1198.35  1248.31   41.982  1285.19   40.726 -36.87097 58.48961 
1 1 1   -5   -7   17 o  672.500   22.554  5217.10  347.219   0.0000   0.0000  5217.10  347.219  ?   ?   672.500   22.554 0.000000 22.55417 
1 1 1   -5   -7   18 o  312.787   8.7423  1123.36   62.625  1168.56   89.283  1079.58   87.865  318.762   12.241  306.342   12.538 12.42026 17.52251 
1 1 1   -5   -7   19 o  511.192   17.784  3013.71  208.085   0.0000   0.0000  3013.71  208.085  ?   ?   511.192   17.784 0.000000 17.78362 
1 1 1   -5   -7   20 o  537.620   18.585  3340.24  228.711   0.0000   0.0000  3340.24  228.711  ?   ?   537.620   18.585 0.000000 18.58511 
1 1 1   -5   -7   21 o  297.730   8.4956  1018.79   57.926  1038.24   82.555  999.916   81.299  300.162   12.022  294.555   12.065 5.607208 17.03222 
1 1 1   -5   -7   22 o  573.778   13.896  3797.20  182.785  3736.97  259.150  3856.82  257.849  567.000   19.969  576.198   19.549 -9.197205 27.94471 
1 1 1   -5   -7   23 o  242.867   7.6088  678.279   42.311  708.338   60.518  649.537   59.177  247.813   10.678  237.252   10.910 10.56166 15.26548 
1 1 1   -5   -7   24 o  420.980   10.823  2043.73  104.360  2025.45  148.302  2061.67  146.884  417.765   15.512  421.584   15.223 -3.818878 21.73405 
1 1 1   -5   -7   25 o  292.310   8.4288  983.907   56.423  1014.28   80.343  954.355   79.256  296.131   11.859  287.191   12.065 8.940094 16.91738 
1 1 1   -5   -7   26 o  554.806   19.510  3615.18  247.749  3615.18  247.749   0.0000   0.0000  554.806   19.510  ?   ?  0.000000 19.50960 
1 1 1   -5   -7   27 o  176.684   9.6684  361.296   39.012  361.296   39.012   0.0000   0.0000  176.684   9.6684  ?   ?  0.000000 9.668446 
1 1 1   -5   -7   28 o  153.046   6.5030  269.906   22.764  264.287   32.740  275.164   31.672  150.987   9.5070  154.163   9.0010 -3.176239 13.09205 
1 1 1   -5   -7   29 o  136.318   6.3831  214.269   19.892  220.438   28.358  208.294   27.910  137.868   9.0221  133.979   9.1418 3.888916 12.84412 
1 1 1   -5   -7   30 o  161.523   6.5883  300.869   24.344  310.194   34.902  292.034   33.972  163.514   9.3498  158.633   9.3838 4.881226 13.24670 
1 1 1   -5   -7   31 o  364.366   13.952  1558.03  116.326   0.0000   0.0000  1558.03  116.326  ?   ?   364.366   13.952 0.000000 13.95225 
1 1 1   -5   -7   32 o  209.341   10.140  510.364   48.517   0.0000   0.0000  510.364   48.517  ?   ?   209.341   10.140 0.000000 10.13995 
1 1 1   -5   -7   33 f  180.657   6.8191  377.256   28.190  357.508   40.244  396.282   39.501  174.988   10.075  184.484   9.3708 -9.496002 13.75909 
1 1 1   -5   -7   34 o   48.812   7.2833   28.167   7.9010   21.035   10.821   36.312   11.564   41.636   11.125   55.077   9.5017 -13.44179 14.63022 
1 1 1   -5   -7   35 f  218.407   7.3823  554.416   36.909  510.116   52.788  596.788   51.627  207.669   11.129  225.313   10.020 -17.64380 14.97516 
1 1 1   -5   -7   36 o   37.861   10.556   17.495   9.5041   17.495   9.5041   0.0000   0.0000   37.861   10.556  ?   ?  0.000000 10.55562 
1 1 1   -5   -7   37 o   69.127   6.5182   56.112   10.208   54.454   14.283   57.842   14.593   67.192   9.5407   69.325   9.4261 -2.132927 13.41184 
1 1 1   -5   -7   39 o   66.354   9.2362   53.692   13.669   53.692   13.669   0.0000   0.0000   66.354   9.2362  ?   ?  0.000000 9.236188 
1 1 1   -5   -7   40 o   66.074   6.3248   51.804   9.4634   54.444   13.420   49.193   13.347   66.634   9.0167   63.054   9.5305 3.580429 13.11988 
1 1 1   -5   -7   41 o   92.649   9.7992  106.725   20.498   0.0000   0.0000  106.725   20.498  ?   ?    92.649   9.7992 0.000000 9.799203 
1 1 1   -5   -7   42 o   86.396   10.015   94.033   19.469   0.0000   0.0000   94.033   19.469  ?   ?    86.396   10.015 0.000000 10.01520 
1 1 1   -5   -7   43 o   69.056   7.5846   58.372   11.810   50.665   16.063   67.438   17.422   61.639   11.797   72.019   10.893 -10.37968 16.05690 
1 1 1   -5   -7   44 o   35.038   11.736   16.360   11.097   0.0000   0.0000   16.360   11.097  ?   ?    35.038   11.736 0.000000 11.73609 
1 1 1   -5   -7   45 f   44.582   11.307   27.455   11.571   0.0000   0.0000   27.455   11.571  ?   ?    44.582   11.307 0.000000 11.30700 
1 1 1   -5   -6    1 o  536.118   18.761  3307.78  230.226   0.0000   0.0000  3307.78  230.226  ?   ?   536.118   18.761 0.000000 18.76140 
1 1 1   -5   -6    2 o  633.160   21.567  4618.36  312.583   0.0000   0.0000  4618.36  312.583  ?   ?   633.160   21.567 0.000000 21.56688 
1 1 1   -5   -6    3 o  388.723   10.316  1734.88   91.847   0.0000   0.0000  1734.88   91.847  ?   ?   388.723   10.316 0.000000 10.31591 
1 1 1   -5   -6    4 o  690.743   16.302  5483.41  258.142   0.0000   0.0000  5483.41  258.142  ?   ?   690.743   16.302 0.000000 16.30208 
1 1 1   -5   -6    5 o  187.741   6.8614  404.759   29.481   0.0000   0.0000  404.759   29.481  ?   ?   187.741   6.8614 0.000000 6.861430 
1 1 1   -5   -6    6 o  941.987   31.018 10312.96  668.900   0.0000   0.0000 10312.96  668.900  ?   ?   941.987   31.018 0.000000 31.01770 
1 1 1   -5   -6    7 o  634.973   21.489  4658.96  312.351   0.0000   0.0000  4658.96  312.351  ?   ?   634.973   21.489 0.000000 21.48894 
1 1 1   -5   -6    8 o  1157.48   26.592 15525.96  705.604 15558.04  999.006 15494.01  996.748  1151.64   37.892  1149.27   37.884 2.369751 53.58167 
1 1 1   -5   -6    9 o  253.569   7.7505  738.315   45.000  773.907   64.502  704.563   62.811  259.395   10.871  247.461   11.100 11.93420 15.53706 
1 1 1   -5   -6   10 o  460.739   11.549  2438.66  121.885  2517.95  173.355  2361.14  171.406  467.674   16.194  452.817   16.540 14.85776 23.14753 
1 1 1   -5   -6   11 o  780.943   18.223  7013.00  326.239  7018.92  462.417  7007.14  460.333  779.574   25.911  778.941   25.815 0.6335449 36.57562 
1 1 1   -5   -6   12 o  181.190   6.6907  376.951   27.743  345.691   39.927  406.135   38.578  173.300   10.094  187.960   8.9792 -14.66028 13.50956 
1 1 1   -5   -6   13 o  551.594   13.406  3491.97  169.517  3364.28  240.647  3617.74  238.829  540.682   19.447  560.797   18.603 -20.11511 26.91187 
1 1 1   -5   -6   14 o   77.005   8.6681   68.865   15.036   68.865   15.036   0.0000   0.0000   77.005   8.6681  ?   ?  0.000000 8.668122 
1 1 1   -5   -6   15 o  433.039   15.685  2156.36  155.447  2156.36  155.447   0.0000   0.0000  433.039   15.685  ?   ?  0.000000 15.68458 
1 1 1   -5   -6   16 o  467.723   16.506  2516.55  176.707   0.0000   0.0000  2516.55  176.707  ?   ?   467.723   16.506 0.000000 16.50619 
1 1 1   -5   -6   17 o  644.633   15.311  4774.28  226.260  4811.05  320.801  4737.89  319.164  645.993   21.693  641.048   21.750 4.945618 30.71886 
1 1 1   -5   -6   18 o  305.708   8.6187  1073.03   60.342  1108.33   86.054  1038.89   84.635  310.450   12.115  300.536   12.310 9.913635 17.27183 
1 1 1   -5   -6   19 o   38.389   7.8769   17.530   6.6994   8.7760   11.264   22.321   8.3335   31.570   11.707   43.336   8.6912 -11.76571 14.58027 
1 1 1   -5   -6   20 o  198.966   9.7061  455.662   44.138   0.0000   0.0000  455.662   44.138  ?   ?   198.966   9.7061 0.000000 9.706130 
1 1 1   -5   -6   21 o  428.951   15.468  2124.29  151.851   0.0000   0.0000  2124.29  151.851  ?   ?   428.951   15.468 0.000000 15.46757 
1 1 1   -5   -6   22 o  397.265   10.336  1816.17   94.046  1847.23  133.827  1785.87  132.191  399.859   14.624  393.138   14.693 6.720825 20.73074 
1 1 1   -5   -6   23 o  462.717   11.665  2468.23  123.634  2374.41  175.592  2560.48  174.107  452.391   16.961  470.057   16.181 -17.66608 23.44191 
1 1 1   -5   -6   24 o  125.996   6.2113  182.717   17.885  196.322   25.752  170.039   24.858  130.370   8.6659  121.248   9.0077 9.121964 12.49946 
1 1 1   -5   -6   25 o  220.399   7.2656  558.901   36.660  608.955   52.501  511.274   51.212  229.688   9.9946  210.320   10.656 19.36893 14.61002 
1 1 1   -5   -6   26 o  198.954   6.9960  455.587   31.859  447.813   45.621  462.987   44.509  196.799   10.146  200.183   9.7281 -3.384201 14.05655 
1 1 1   -5   -6   27 o  254.818   11.251  752.308   65.560  752.308   65.560   0.0000   0.0000  254.818   11.251  ?   ?  0.000000 11.25072 
1 1 1   -5   -6   28 o  132.731   9.1297  204.235   27.610  204.235   27.610   0.0000   0.0000  132.731   9.1297  ?   ?  0.000000 9.129653 
1 1 1   -5   -6   29 o  237.441   7.6072  650.267   41.354  591.317   58.919  707.504   58.057  225.519   11.434  247.058   10.273 -21.53958 15.37122 
1 1 1   -5   -6   30 o  210.977   7.1933  513.420   34.740  503.979   49.582  522.524   48.689  208.310   10.416  212.215   10.037 -3.905548 14.46458 
1 1 1   -5   -6   31 f  175.075   6.7556  353.644   27.063  307.602   38.618  398.077   37.936  162.511   10.421  185.317   8.9563 -22.80667 13.74073 
1 1 1   -5   -6   32 o   29.164   10.341   8.5920   8.6586   0.0000   0.0000   8.5920   8.6586  ?   ?    29.164   10.341 0.000000 10.34059 
1 1 1   -5   -6   33 o   32.573   10.720   11.862   9.2682   0.0000   0.0000   11.862   9.2682  ?   ?    32.573   10.720 0.000000 10.71980 
1 1 1   -5   -6   34 o  318.788   9.0551  1183.03   66.108  1116.22   94.188  1247.90   92.809  306.839   13.423  325.194   12.473 -18.35522 18.32293 
1 1 1   -5   -6   35 o   90.842   6.2560   95.874   12.949  103.410   18.155   88.073   18.473   93.838   8.5329   86.285   9.4957 7.552689 12.76633 
1 1 1   -5   -6   36 f  183.229   6.9215  390.766   29.021  379.855   41.494  401.215   40.604  179.093   10.148  184.360   9.6410 -5.267197 13.99769 
1 1 1   -5   -6   37 o  124.395   8.9887  183.428   25.460   0.0000   0.0000  183.428   25.460  ?   ?   124.395   8.9887 0.000000 8.988740 
1 1 1   -5   -6   38 o   16.317   7.0448  -0.3957   4.8101  -7.8295   5.9897   13.105   8.0719   13.984   6.6770   32.872   9.9002 -18.88810 11.94138 
1 1 1   -5   -6   39 f   63.481   9.2959   49.188   13.127   49.188   13.127   0.0000   0.0000   63.481   9.2959  ?   ?  0.000000 9.295856 
1 1 1   -5   -6   40 o   31.041   10.026   11.622   8.1270   11.622   8.1270   0.0000   0.0000   31.041   10.026  ?   ?  0.000000 10.02633 
1 1 1   -5   -6   41 o   62.204   6.3709   46.158   8.9566   32.051   13.074   58.634   12.295   49.477   11.710   69.522   7.8518 -20.04513 14.09874 
1 1 1   -5   -6   42 o   98.508   8.1423  118.226   18.223   0.0000   0.0000  118.226   18.223  ?   ?    98.508   8.1423 0.000000 8.142326 
1 1 1   -5   -6   43 o   65.576   10.805   55.817   15.678   0.0000   0.0000   55.817   15.678  ?   ?    65.576   10.805 0.000000 10.80543 
1 1 1   -5   -6   44 o   36.711   12.351   18.184   12.289   0.0000   0.0000   18.184   12.289  ?   ?    36.711   12.351 0.000000 12.35086 
1 1 1   -5   -6   45 o   46.206   10.502   28.703   10.870   0.0000   0.0000   28.703   10.870  ?   ?    46.206   10.502 0.000000 10.50155 
1 1 1   -5   -5    1 o  1513.31   49.309 26758.88  1708.33   0.0000   0.0000 26758.88  1708.33  ?   ?   1513.31   49.309 0.000000 49.30896 
1 1 1   -5   -5    3 o  703.187   16.617  5680.96  267.875  5642.79  377.963  5719.48  379.708  699.602   23.601  704.354   23.549 -4.752075 33.33969 
1 1 1   -5   -5    4 o  387.924   10.251  1727.77   91.086   0.0000   0.0000  1727.77   91.086  ?   ?   387.924   10.251 0.000000 10.25148 
1 1 1   -5   -5    5 o  990.128   22.871 11298.67  519.131   0.0000   0.0000 11298.67  519.131  ?   ?   990.128   22.871 0.000000 22.87108 
1 1 1   -5   -5    6 o  740.076   17.464  6301.55  296.286   0.0000   0.0000  6301.55  296.286  ?   ?   740.076   17.464 0.000000 17.46369 
1 1 1   -5   -5    7 o  690.432   23.183  5512.81  366.414   0.0000   0.0000  5512.81  366.414  ?   ?   690.432   23.183 0.000000 23.18295 
1 1 1   -5   -5    8 o  780.521   25.971  7064.26  464.053   0.0000   0.0000  7064.26  464.053  ?   ?   780.521   25.971 0.000000 25.97104 
1 1 1   -5   -5    9 o  192.001   6.8755  423.384   30.214  392.741   43.506  451.931   41.992  184.673   10.318  198.223   9.2665 -13.54985 13.86797 
1 1 1   -5   -5   10 o  514.731   12.671  3043.07  149.514  2983.87  212.538  3101.07  210.367  508.822   18.251  518.813   17.714 -9.990234 25.43329 
1 1 1   -5   -5   11 o  503.293   12.420  2907.93  143.293  2883.03  203.723  2932.32  201.588  500.414   17.787  504.721   17.449 -4.306702 24.91669 
1 1 1   -5   -5   12 f  1278.83   29.189 18875.92  855.734 18628.98  1211.36 19121.91  1209.03  1265.19   41.823  1282.12   41.188 -16.93762 58.69941 
1 1 1   -5   -5   13 o  423.641   15.460  2063.41  149.889  2063.41  149.889   0.0000   0.0000  423.641   15.460  ?   ?  0.000000 15.45972 
1 1 1   -5   -5   14 o  851.047   19.762  8324.83  385.556  8092.98  546.322  8554.89  544.202  837.391   28.501  861.164   27.602 -23.77301 39.67545 
1 1 1   -5   -5   16 o  425.948   15.512  2086.56  151.220  2086.56  151.220   0.0000   0.0000  425.948   15.512  ?   ?  0.000000 15.51246 
1 1 1   -5   -5   17 o  151.801   6.4258  264.710   22.311  205.872   31.987  320.454   31.135  133.533   10.535  166.952   8.1597 -33.41893 13.32508 
1 1 1   -5   -5   18 o  882.541   20.475  8970.78  414.237  8736.09  586.769  9203.96  584.874  868.186   29.525  891.440   28.657 -23.25372 41.14559 
1 1 1   -5   -5   19 o  214.721   7.1666  529.444   35.227  533.221   50.525  525.870   49.142  215.279   10.267  213.803   10.054 1.475845 14.37041 
1 1 1   -5   -5   20 f  319.280   8.8921  1171.08   65.021  1188.06   92.850  1154.73   91.082  321.225   12.633  316.688   12.571 4.537109 17.82219 
1 1 1   -5   -5   21 o  210.762   9.9901  511.514   48.131   0.0000   0.0000  511.514   48.131  ?   ?   210.762   9.9901 0.000000 9.990065 
1 1 1   -5   -5   22 o  238.720   10.581  656.667   57.763   0.0000   0.0000  656.667   57.763  ?   ?   238.720   10.581 0.000000 10.58138 
1 1 1   -5   -5   23 o  157.069   6.4835  283.694   23.295  278.232   33.562  288.772   32.359  155.261   9.4745  158.242   8.9568 -2.981094 13.03808 
1 1 1   -5   -5   24 o  157.337   6.4616  284.735   23.256  310.963   33.471  260.254   32.338  164.186   8.9262  150.099   9.4458 14.08719 12.99617 
1 1 1   -5   -5   25 o   77.669   6.1282   69.705   10.823   65.438   15.504   73.761   15.116   74.839   9.2324   79.641   8.4059 -4.801437 12.48582 
1 1 1   -5   -5   26 o  176.403   6.7038  358.122   27.060  328.856   38.723  386.056   37.831  168.594   10.065  182.870   9.0523 -14.27521 13.53685 
1 1 1   -5   -5   27 o  393.062   10.362  1785.10   93.288  1642.96  132.647  1924.21  131.224  375.244   15.453  406.736   14.095 -31.49231 20.91552 
1 1 1   -5   -5   28 o  229.834   10.723  612.253   56.344  612.253   56.344   0.0000   0.0000  229.834   10.723  ?   ?  0.000000 10.72337 
1 1 1   -5   -5   29 o  210.408   10.318  513.415   49.615  513.415   49.615   0.0000   0.0000  210.408   10.318  ?   ?  0.000000 10.31767 
1 1 1   -5   -5   30 o  239.927   7.6392  664.237   41.963  638.253   59.945  689.206   58.763  234.289   11.193  243.673   10.545 -9.384369 15.37781 
1 1 1   -5   -5   31 o  160.993   6.5923  298.988   24.279  300.305   34.642  297.718   34.037  160.814   9.4382  160.145   9.3114 0.6689758 13.25831 
1 1 1   -5   -5   32 o   91.898   6.2384   97.718   13.065   83.609   18.666  111.267   18.292   84.344   9.8382   97.770   8.2378 -13.42634 12.83170 
1 1 1   -5   -5   33 o  328.014   13.008  1265.00   97.617   0.0000   0.0000  1265.00   97.617  ?   ?   328.014   13.008 0.000000 13.00761 
1 1 1   -5   -5   34 o   48.333   11.190   28.425   12.154   0.0000   0.0000   28.425   12.154  ?   ?    48.333   11.190 0.000000 11.19018 
1 1 1   -5   -5   35 o   68.884   9.1639   56.316   14.112   56.316   14.112   0.0000   0.0000   68.884   9.1639  ?   ?  0.000000 9.163886 
1 1 1   -5   -5   36 o  122.691   6.3117  174.953   17.693  151.534   25.364  197.146   24.692  113.014   9.8898  129.607   8.3550 -16.59238 12.94657 
1 1 1   -5   -5   37 o   82.718   8.7948   81.397   16.422   0.0000   0.0000   81.397   16.422  ?   ?    82.718   8.7948 0.000000 8.794785 
1 1 1   -5   -5   38 o   75.846   5.6064   67.190   9.6791   51.167   15.222   78.067   12.541   64.505   10.666   81.451   6.7778 -16.94634 12.63740 
1 1 1   -5   -5   39 o   33.105   7.2439   13.380   5.3444   27.555   7.6621  -0.0503   7.4583   47.899   7.2004   20.504   8.8116 27.39524 11.37940 
1 1 1   -5   -5   40 o   78.818   14.539   82.289   25.302   0.0000   0.0000   82.289   25.302  ?   ?    78.818   14.539 0.000000 14.53870 
1 1 1   -5   -5   41 o   44.488   15.976   25.979   20.732   0.0000   0.0000   25.979   20.732  ?   ?    44.488   15.976 0.000000 15.97554 
1 1 1   -5   -5   42 o   83.858   7.7067   85.212   14.650   0.0000   0.0000   85.212   14.650  ?   ?    83.858   7.7067 0.000000 7.706698 
1 1 1   -5   -5   43 o   50.379   10.077   32.743   11.231   0.0000   0.0000   32.743   11.231  ?   ?    50.379   10.077 0.000000 10.07689 
1 1 1   -5   -5   44 o   83.244   10.013   89.166   18.724   0.0000   0.0000   89.166   18.724  ?   ?    83.244   10.013 0.000000 10.01267 
1 1 1   -5   -5   45 o   73.723   8.6756   68.693   14.382   0.0000   0.0000   68.693   14.382  ?   ?    73.723   8.6756 0.000000 8.675559 
1 1 1   -5   -4    1 o  742.382   24.869  6353.49  422.647   0.0000   0.0000  6353.49  422.647  ?   ?   742.382   24.869 0.000000 24.86938 
1 1 1   -5   -4    2 o  146.467   9.3423  247.054   31.205   0.0000   0.0000  247.054   31.205  ?   ?   146.467   9.3423 0.000000 9.342311 
1 1 1   -5   -4    3 o  499.204   12.447  2860.00  142.443  2928.08  200.609  2790.78  202.290  504.516   17.371  492.471   17.948 12.04541 24.97778 
1 1 1   -5   -4    4 o  1604.44   36.456 29849.67  1340.90 28645.51  1895.24 31056.58  1897.40  1560.93   53.041  1626.94   50.936 -66.01050 73.53802 
1 1 1   -5   -4    5 o  960.701   22.201 10630.57  488.938   0.0000   0.0000 10630.57  488.938  ?   ?   960.701   22.201 0.000000 22.20070 
1 1 1   -5   -4    6 f  291.232   8.4763  973.813   56.530   0.0000   0.0000  973.813   56.530  ?   ?   291.232   8.4763 0.000000 8.476273 
1 1 1   -5   -4    7 o  479.713   11.979  2643.10  131.740   0.0000   0.0000  2643.10  131.740  ?   ?   479.713   11.979 0.000000 11.97945 
1 1 1   -5   -4    8 o  482.066   16.990  2678.73  187.461   0.0000   0.0000  2678.73  187.461  ?   ?   482.066   16.990 0.000000 16.98966 
1 1 1   -5   -4    9 o   88.078   8.1536   89.768   16.276   0.0000   0.0000   89.768   16.276  ?   ?    88.078   8.1536 0.000000 8.153604 
1 1 1   -5   -4   10 o  431.112   11.027  2135.06  108.893  2086.43  155.159  2182.25  152.861  425.659   15.929  435.409   15.338 -9.750427 22.11317 
1 1 1   -5   -4   11 o  649.849   15.407  4852.31  229.524  5024.54  325.831  4682.67  323.374  660.169   21.559  637.182   22.172 22.98663 30.92525 
1 1 1   -5   -4   12 o  203.177   10.135  474.747   47.058  474.747   47.058   0.0000   0.0000  203.177   10.135  ?   ?  0.000000 10.13521 
1 1 1   -5   -4   13 o  270.582   8.0900  840.343   50.126  756.896   71.882  919.328   69.934  256.541   12.258  282.881   10.804 -26.33990 16.33979 
1 1 1   -5   -4   14 o   77.896   5.8768   69.963   10.417   64.564   15.204   74.739   14.301   74.479   9.0934   80.349   7.8644 -5.870148 12.02242 
1 1 1   -5   -4   15 o  158.451   6.4674  288.346   23.443  256.244   33.795  318.120   32.546  149.133   9.9420  166.329   8.5645 -17.19659 13.12224 
1 1 1   -5   -4   16 o  121.256   8.8685  169.539   24.482  169.539   24.482   0.0000   0.0000  121.256   8.8685  ?   ?  0.000000 8.868492 
1 1 1   -5   -4   17 o  677.416   22.836  5291.54  354.115  5291.54  354.115   0.0000   0.0000  677.416   22.836  ?   ?  0.000000 22.83552 
1 1 1   -5   -4   18 o  812.786   18.987  7602.78  353.773  7285.76  501.388  7917.08  499.240  793.417   27.608  827.468   26.352 -34.05023 38.16580 
1 1 1   -5   -4   19 o  671.315   15.992  5183.91  246.103  4808.83  349.070  5554.60  347.024  644.800   23.655  693.506   21.855 -48.70538 32.20574 
1 1 1   -5   -4   20 o  593.819   14.342  4056.84  195.241  3842.81  277.140  4267.74  275.096  576.347   21.011  607.731   19.772 -31.38403 28.85115 
1 1 1   -5   -4   21 o  347.320   9.4420  1386.60   75.109  1307.17  107.080  1463.52  105.380  336.657   13.905  356.400   12.919 -19.74313 18.98015 
1 1 1   -5   -4   22 o  471.078   16.685  2567.49  179.903   0.0000   0.0000  2567.49  179.903  ?   ?   471.078   16.685 0.000000 16.68526 
1 1 1   -5   -4   23 o  232.627   10.444  623.934   55.556   0.0000   0.0000  623.934   55.556  ?   ?   232.627   10.444 0.000000 10.44439 
1 1 1   -5   -4   24 o  150.105   6.4470  259.190   22.133  219.153   31.638  297.565   30.974  137.611   10.099  160.661   8.4395 -23.04971 13.16135 
1 1 1   -5   -4   25 o  322.693   8.9964  1199.24   66.486  1174.17   94.850  1223.45   93.223  318.478   13.019  325.220   12.527 -6.742706 18.06726 
1 1 1   -5   -4   26 o  137.411   6.2835  217.359   19.741  237.185   28.242  198.419   27.605  143.291   8.6378  130.931   9.2565 12.35948 12.66080 
1 1 1   -5   -4   27 o   64.473   6.3323   48.230   9.2386   48.832   12.816   47.579   13.330   64.501   8.9045   63.562   9.4339 0.9384003 12.97266 
1 1 1   -5   -4   28 o   94.944   6.0802  104.040   13.164  101.229   18.783  106.754   18.456   93.277   8.8914   95.872   8.4847 -2.594971 12.29014 
1 1 1   -5   -4   29 o  153.784   9.3451  274.108   32.790  274.108   32.790   0.0000   0.0000  153.784   9.3451  ?   ?  0.000000 9.345064 
1 1 1   -5   -4   30 f  264.530   11.561  813.798   69.936  813.798   69.936   0.0000   0.0000  264.530   11.561  ?   ?  0.000000 11.56050 
1 1 1   -5   -4   31 o   54.770   6.6638   35.050   8.1950   34.614   11.397   35.516   11.792   53.908   9.5727   54.583   9.7836 -0.6745567 13.68777 
1 1 1   -5   -4   32 o   79.164   6.3089   72.638   11.355   76.885   15.919   68.239   16.200   81.070   8.7018   76.170   9.4825 4.900230 12.87007 
1 1 1   -5   -4   33 o   69.864   9.3977   57.616   14.670   57.616   14.670   0.0000   0.0000   69.864   9.3977  ?   ?  0.000000 9.397706 
1 1 1   -5   -4   35 o   95.404   8.7458  106.907   18.915   0.0000   0.0000  106.907   18.915  ?   ?    95.404   8.7458 0.000000 8.745767 
1 1 1   -5   -4   36 o  189.402   7.5709  418.433   32.806   0.0000   0.0000  418.433   32.806  ?   ?   189.402   7.5709 0.000000 7.570867 
1 1 1   -5   -4   37 o  111.920   7.0411  146.588   17.974   0.0000   0.0000  146.588   17.974  ?   ?   111.920   7.0411 0.000000 7.041118 
1 1 1   -5   -4   38 o   83.341   7.4109   82.071   14.011   0.0000   0.0000   82.071   14.011  ?   ?    83.341   7.4109 0.000000 7.410944 
1 1 1   -5   -4   39 o   85.875   7.5482   87.596   14.709   0.0000   0.0000   87.596   14.709  ?   ?    85.875   7.5482 0.000000 7.548198 
1 1 1   -5   -4   40 o   48.067   9.1751   28.651   9.7413   0.0000   0.0000   28.651   9.7413  ?   ?    48.067   9.1751 0.000000 9.175059 
1 1 1   -5   -4   42 o   41.977   15.546   22.548   19.853   0.0000   0.0000   22.548   19.853  ?   ?    41.977   15.546 0.000000 15.54610 
1 1 1   -5   -4   43 o   48.606   9.8022   30.309   10.545   0.0000   0.0000   30.309   10.545  ?   ?    48.606   9.8022 0.000000 9.802239 
1 1 1   -5   -4   44 o   74.048   8.8872   68.985   14.785   0.0000   0.0000   68.985   14.785  ?   ?    74.048   8.8872 0.000000 8.887222 
1 1 1   -5   -4   45 o   59.428   11.956   48.379   15.723   0.0000   0.0000   48.379   15.723  ?   ?    59.428   11.956 0.000000 11.95583 
1 1 1   -5   -3    1 o  940.356   21.762 10171.41  469.135 10296.96  663.157 10045.64  663.758  944.019   30.684  932.314   31.100 11.70538 43.68878 
1 1 1   -5   -3    2 o  921.006   30.357  9799.87  640.066   0.0000   0.0000  9799.87  640.066  ?   ?   921.006   30.357 0.000000 30.35685 
1 1 1   -5   -3    3 o  525.102   18.461  3172.78  221.878   0.0000   0.0000  3172.78  221.878  ?   ?   525.102   18.461 0.000000 18.46071 
1 1 1   -5   -3    4 o  297.597   8.6654  1016.65   59.055  982.097   82.781  1052.45   84.270  292.263   12.384  302.583   12.174 -10.32022 17.36514 
1 1 1   -5   -3    5 o  1124.19   25.767 14577.67  664.052 14368.30  938.011 14788.02  940.216  1111.86   36.852  1128.19   36.401 -16.32813 51.79861 
1 1 1   -5   -3    6 o  644.920   15.343  4779.90  226.835   0.0000   0.0000  4779.90  226.835  ?   ?   644.920   15.343 0.000000 15.34279 
1 1 1   -5   -3    7 o  755.549   17.765  6571.28  307.704   0.0000   0.0000  6571.28  307.704  ?   ?   755.549   17.765 0.000000 17.76525 
1 1 1   -5   -3    8 o  171.913   6.7134  339.500   26.407   0.0000   0.0000  339.500   26.407  ?   ?   171.913   6.7134 0.000000 6.713442 
1 1 1   -5   -3    9 o  807.064   26.795  7552.77  495.052   0.0000   0.0000  7552.77  495.052  ?   ?   807.064   26.795 0.000000 26.79453 
1 1 1   -5   -3   10 o  361.545   13.616  1503.96  112.655   0.0000   0.0000  1503.96  112.655  ?   ?   361.545   13.616 0.000000 13.61650 
1 1 1   -5   -3   12 o  507.888   12.583  2960.52  146.499   0.0000   0.0000  2960.52  146.499  ?   ?   507.888   12.583 0.000000 12.58257 
1 1 1   -5   -3   13 o  737.402   17.363  6246.03  293.517  5970.15  416.417  6518.43  413.788  719.637   25.281  752.198   24.027 -32.56128 34.87730 
1 1 1   -5   -3   14 o  1260.80   40.907 18448.68  1180.79   0.0000   0.0000 18448.68  1180.79  ?   ?   1260.80   40.907 0.000000 40.90723 
1 1 1   -5   -3   15 o  366.764   9.7762  1544.02   82.123  1512.63  117.335  1574.17  114.981  362.733   14.137  370.091   13.575 -7.357880 19.60005 
1 1 1   -5   -3   16 f  331.847   9.1524  1264.06   69.559  1201.37   99.466  1324.07   97.313  323.232   13.453  339.431   12.528 -16.19946 18.38252 
1 1 1   -5   -3   17 o  1068.21   34.977 13240.33  855.366 13240.33  855.366   0.0000   0.0000  1068.21   34.977  ?   ?  0.000000 34.97686 
1 1 1   -5   -3   18 o  217.360   10.438  543.433   51.860  543.433   51.860   0.0000   0.0000  217.360   10.438  ?   ?  0.000000 10.43821 
1 1 1   -5   -3   19 o  699.130   16.558  5623.46  265.375  5404.38  376.483  5839.80  374.122  683.551   24.063  710.863   22.988 -27.31189 33.27884 
1 1 1   -5   -3   20 o  273.760   8.1415  860.804   51.037  825.452   73.104  894.420   71.286  267.753   11.940  278.810   11.176 -11.05743 16.35421 
1 1 1   -5   -3   21 o  700.575   16.596  5661.41  266.537  5575.67  378.172  5746.04  375.719  692.533   23.856  703.257   23.337 -10.72400 33.37284 
1 1 1   -5   -3   22 o  445.529   11.385  2285.18  116.183  2068.03  165.387  2496.75  163.249  422.644   17.105  464.894   15.339 -42.25046 22.97527 
1 1 1   -5   -3   23 o  451.887   16.156  2364.99  167.092   0.0000   0.0000  2364.99  167.092  ?   ?   451.887   16.156 0.000000 16.15573 
1 1 1   -5   -3   24 o  352.429   13.406  1436.39  108.114   0.0000   0.0000  1436.39  108.114  ?   ?   352.429   13.406 0.000000 13.40609 
1 1 1   -5   -3   25 o  161.791   6.5475  301.149   24.234  283.504   34.954  317.483   33.629  156.606   9.7851  165.878   8.8760 -9.271103 13.21098 
1 1 1   -5   -3   26 o  451.419   11.518  2354.54  119.097  2209.81  169.488  2495.70  167.390  435.261   17.019  463.151   15.789 -27.88977 23.21457 
1 1 1   -5   -3   27 o  121.629   6.2585  170.452   17.392  134.689   24.813  204.989   24.384  107.563   10.184  133.210   8.0219 -25.64738 12.96410 
1 1 1   -5   -3   28 o  401.387   10.527  1863.47   96.784  1814.60  137.872  1910.95  135.897  394.122   15.289  404.765   14.670 -10.64258 21.18842 
1 1 1   -5   -3   29 o  117.188   6.2656  158.383   16.771  137.136   23.987  178.702   23.458  108.517   9.7461  124.228   8.2843 -15.71132 12.79124 
1 1 1   -5   -3   30 o  294.487   8.5563  1001.68   57.702  977.471   82.499  1024.87   80.734  289.669   12.453  296.830   11.889 -7.161407 17.21655 
1 1 1   -5   -3   31 o  127.250   9.0835  188.137   26.324  188.137   26.324   0.0000   0.0000  127.250   9.0835  ?   ?  0.000000 9.083481 
1 1 1   -5   -3   32 o  202.639   6.0659  473.194   28.147  395.426   47.234  516.017   35.050  183.995   11.252  211.380   7.2438 -27.38490 13.38206 
1 1 1   -5   -3   33 o   94.220   12.782  105.803   26.896   0.0000   0.0000  105.803   26.896  ?   ?    94.220   12.782 0.000000 12.78169 
1 1 1   -5   -3   34 o  170.690   7.3245  337.604   28.594   0.0000   0.0000  337.604   28.594  ?   ?   170.690   7.3245 0.000000 7.324521 
1 1 1   -5   -3   35 o  123.259   8.7985  177.898   24.698   0.0000   0.0000  177.898   24.698  ?   ?   123.259   8.7985 0.000000 8.798534 
1 1 1   -5   -3   36 o  141.786   9.0799  236.589   29.358   0.0000   0.0000  236.589   29.358  ?   ?   141.786   9.0799 0.000000 9.079926 
1 1 1   -5   -3   37 o  183.468   7.5696  394.007   31.768   0.0000   0.0000  394.007   31.768  ?   ?   183.468   7.5696 0.000000 7.569557 
1 1 1   -5   -3   38 o  120.400   8.8678  172.473   24.304   0.0000   0.0000  172.473   24.304  ?   ?   120.400   8.8678 0.000000 8.867791 
1 1 1   -5   -3   39 o   87.061   7.5971   90.014   15.011   0.0000   0.0000   90.014   15.011  ?   ?    87.061   7.5971 0.000000 7.597146 
1 1 1   -5   -3   40 o   42.638   10.141   22.947   9.7669   0.0000   0.0000   22.947   9.7669  ?   ?    42.638   10.141 0.000000 10.14087 
1 1 1   -5   -3   41 o   56.299   8.6076   38.978   10.757   0.0000   0.0000   38.978   10.757  ?   ?    56.299   8.6076 0.000000 8.607557 
1 1 1   -5   -3   43 f   35.989   14.738   12.269   19.361   0.0000   0.0000   12.269   19.361  ?   ?    35.989   14.738 0.000000 14.73800 
1 1 1   -5   -3   44 o   44.455   10.191   25.986   10.164   0.0000   0.0000   25.986   10.164  ?   ?    44.455   10.191 0.000000 10.19141 
1 1 1   -5   -3   45 o   78.929   8.3916   77.892   14.951   0.0000   0.0000   77.892   14.951  ?   ?    78.929   8.3916 0.000000 8.391551 
1 1 1   -5   -2    1 o  440.174   11.353  2224.43  114.462  2259.64  161.788  2189.14  161.958  443.302   15.946  436.297   16.221 7.004272 22.74647 
1 1 1   -5   -2    2 o  1061.48   24.404 12971.63  593.852 12981.78  839.580 12961.48  840.087  1059.00   34.630  1058.16   34.679 0.8437500 49.00858 
1 1 1   -5   -2    3 o  673.569   22.822  5227.03  351.885   0.0000   0.0000  5227.03  351.885  ?   ?   673.569   22.822 0.000000 22.82163 
1 1 1   -5   -2    4 o  586.371   20.245  3959.17  271.725   0.0000   0.0000  3959.17  271.725  ?   ?   586.371   20.245 0.000000 20.24463 
1 1 1   -5   -2    5 o  285.098   8.4788  933.106   55.353  942.433   77.650  923.469   78.929  286.309   11.856  283.385   12.178 2.924011 16.99628 
1 1 1   -5   -2    6 o  369.758   9.9729  1569.97   84.458  1614.37  118.524  1524.16  120.381  374.645   13.824  363.953   14.457 10.69244 20.00266 
1 1 1   -5   -2    7 o  167.796   6.7252  323.438   25.817   0.0000   0.0000  323.438   25.817  ?   ?   167.796   6.7252 0.000000 6.725185 
1 1 1   -5   -2    8 o  671.294   16.020  5184.92  246.527   0.0000   0.0000  5184.92  246.527  ?   ?   671.294   16.020 0.000000 16.01960 
1 1 1   -5   -2    9 o  472.982   11.945  2571.18  129.419   0.0000   0.0000  2571.18  129.419  ?   ?   472.982   11.945 0.000000 11.94539 
1 1 1   -5   -2   11 o  814.192   26.918  7662.11  501.740   0.0000   0.0000  7662.11  501.740  ?   ?   814.192   26.918 0.000000 26.91846 
1 1 1   -5   -2   12 o  868.561   20.026  8675.03  398.741   0.0000   0.0000  8675.03  398.741  ?   ?   868.561   20.026 0.000000 20.02586 
1 1 1   -5   -2   13 o  1114.52   25.444 14302.10  650.076   0.0000   0.0000 14302.10  650.076  ?   ?   1114.52   25.444 0.000000 25.44357 
1 1 1   -5   -2   14 o  495.710   12.276  2819.48  139.500   0.0000   0.0000  2819.48  139.500  ?   ?   495.710   12.276 0.000000 12.27572 
1 1 1   -5   -2   15 o  528.312   13.173  3203.26  159.540   0.0000   0.0000  3203.26  159.540  ?   ?   528.312   13.173 0.000000 13.17288 
1 1 1   -5   -2   16 o  444.271   11.412  2266.22  116.133   0.0000   0.0000  2266.22  116.133  ?   ?   444.271   11.412 0.000000 11.41218 
1 1 1   -5   -2   17 o  700.781   13.630  5638.58  218.958  5791.38  379.440  5562.30  268.100  708.667   23.388  695.718   16.810 12.94904 28.80247 
1 1 1   -5   -2   18 o  402.865   10.634  1863.92   98.122  1819.01  137.604  1910.38  139.958  397.583   15.125  407.473   15.009 -9.889709 21.30789 
1 1 1   -5   -2   19 o  709.263   23.884  5817.15  387.789  5817.15  387.789   0.0000   0.0000  709.263   23.884  ?   ?  0.000000 23.88408 
1 1 1   -5   -2   20 o  425.688   15.621  2088.83  152.178  2088.83  152.178   0.0000   0.0000  425.688   15.621  ?   ?  0.000000 15.62067 
1 1 1   -5   -2   21 o  351.522   9.5596  1420.37   76.964  1304.42  110.020  1531.48  107.704  336.258   14.305  364.608   12.906 -28.34985 19.26663 
1 1 1   -5   -2   22 f  480.981   12.044  2664.38  132.692  2608.92  188.936  2718.36  186.399  474.721   17.390  484.747   16.799 -10.02612 24.17933 
1 1 1   -5   -2   23 o   51.933   6.5552   31.450   7.6307   39.908   10.527   22.087   11.077   58.389   8.0811   43.007   11.145 15.38260 13.76640 
1 1 1   -5   -2   24 o  124.527   8.5817  179.126   24.349   0.0000   0.0000  179.126   24.349  ?   ?   124.527   8.5817 0.000000 8.581750 
1 1 1   -5   -2   25 o  265.713   11.231  815.582   68.258   0.0000   0.0000  815.582   68.258  ?   ?   265.713   11.231 0.000000 11.23112 
1 1 1   -5   -2   26 o  183.629   6.8172  388.025   28.648  366.963   41.297  407.563   39.775  178.135   10.155  187.895   9.2626 -9.759781 13.74465 
1 1 1   -5   -2   27 o  361.403   8.1087  1503.53   67.180  1357.92  115.266  1578.44   82.674  341.470   14.760  369.816   9.7603 -28.34644 17.69493 
1 1 1   -5   -2   28 o  441.666   9.3549  2250.60   94.718  2118.64  162.780  2318.15  116.464  425.176   16.733  447.412   11.364 -22.23575 20.22740 
1 1 1   -5   -2   29 o  336.280   7.7999  1302.82   60.130  1299.19  102.866  1304.71   74.110  333.874   13.467  335.940   9.6331 -2.065674 16.55794 
1 1 1   -5   -2   30 o   72.089   7.2635   60.455   11.840   0.0000   0.0000   60.455   11.840  ?   ?    72.089   7.2635 0.000000 7.263526 
1 1 1   -5   -2   31 o  305.228   9.1239  1078.04   63.770   0.0000   0.0000  1078.04   63.770  ?   ?   305.228   9.1239 0.000000 9.123862 
1 1 1   -5   -2   32 o  135.221   11.598  214.451   35.605   0.0000   0.0000  214.451   35.605  ?   ?   135.221   11.598 0.000000 11.59797 
1 1 1   -5   -2   33 o  246.509   10.949  709.309   61.721   0.0000   0.0000  709.309   61.721  ?   ?   246.509   10.949 0.000000 10.94931 
1 1 1   -5   -2   34 o  206.594   7.7302  494.834   36.546   0.0000   0.0000  494.834   36.546  ?   ?   206.594   7.7302 0.000000 7.730175 
1 1 1   -5   -2   35 o  138.242   7.1438  222.020   22.563   0.0000   0.0000  222.020   22.563  ?   ?   138.242   7.1438 0.000000 7.143788 
1 1 1   -5   -2   36 o  168.792   9.4018  335.489   36.236   0.0000   0.0000  335.489   36.236  ?   ?   168.792   9.4018 0.000000 9.401769 
1 1 1   -5   -2   37 o   84.964   8.8401   85.772   16.967   0.0000   0.0000   85.772   16.967  ?   ?    84.964   8.8401 0.000000 8.840100 
1 1 1   -5   -2   38 o  135.888   7.2992  216.915   22.655   0.0000   0.0000  216.915   22.655  ?   ?   135.888   7.2992 0.000000 7.299176 
1 1 1   -5   -2   39 o  171.007   7.5281  345.250   29.440   0.0000   0.0000  345.250   29.440  ?   ?   171.007   7.5281 0.000000 7.528090 
1 1 1   -5   -2   40 o   45.465   9.2134   25.681   9.2735   0.0000   0.0000   25.681   9.2735  ?   ?    45.465   9.2134 0.000000 9.213429 
1 1 1   -5   -2   41 o   53.305   9.2104   35.317   10.848   0.0000   0.0000   35.317   10.848  ?   ?    53.305   9.2104 0.000000 9.210391 
1 1 1   -5   -2   42 o   28.562   10.209   9.1294   8.4548   0.0000   0.0000   9.1294   8.4548  ?   ?    28.562   10.209 0.000000 10.20853 
1 1 1   -5   -2   43 o   31.917   10.052   12.820   8.2102   0.0000   0.0000   12.820   8.2102  ?   ?    31.917   10.052 0.000000 10.05233 
1 1 1   -5   -2   44 o   44.848   17.306   29.341   25.198   0.0000   0.0000   29.341   25.198  ?   ?    44.848   17.306 0.000000 17.30622 
1 1 1   -5   -2   45 o   32.130   11.583   12.758   10.911   0.0000   0.0000   12.758   10.911  ?   ?    32.130   11.583 0.000000 11.58302 
1 1 1   -5   -1    1 o  533.281   13.204  3263.89  161.424  3157.26  228.135  3370.81  228.442  523.796   19.031  541.307   18.436 -17.51086 26.49626 
1 1 1   -5   -1    2 o  881.359   20.490  8931.12  413.998  8754.32  585.317  9108.11  585.647  870.703   29.366  888.266   28.798 -17.56311 41.13030 
1 1 1   -5   -1    3 o  941.135   30.999 10237.82  667.895   0.0000   0.0000 10237.82  667.895  ?   ?   941.135   30.999 0.000000 30.99921 
1 1 1   -5   -1    4 o  465.081   16.799  2488.32  178.817   0.0000   0.0000  2488.32  178.817  ?   ?   465.081   16.799 0.000000 16.79943 
1 1 1   -5   -1    5 o  326.908   13.142  1228.91   98.288   0.0000   0.0000  1228.91   98.288  ?   ?   326.908   13.142 0.000000 13.14201 
1 1 1   -5   -1    6 o  207.752   7.3044  495.621   34.734  527.531   48.605  462.317   49.655  214.186   9.9259  200.411   10.848 13.77448 14.70403 
1 1 1   -5   -1    7 o  589.633   14.332  3996.07  193.721  4118.40  272.896  3871.81  275.042  597.489   19.952  579.152   20.750 18.33728 28.78563 
1 1 1   -5   -1    8 o  439.153   11.297  2216.18  113.632   0.0000   0.0000  2216.18  113.632  ?   ?   439.153   11.297 0.000000 11.29660 
1 1 1   -5   -1   10 o  349.613   9.5359  1403.63   76.356   0.0000   0.0000  1403.63   76.356  ?   ?   349.613   9.5359 0.000000 9.535946 
1 1 1   -5   -1   11 o  783.935   25.987  7098.26  466.377   0.0000   0.0000  7098.26  466.377  ?   ?   783.935   25.987 0.000000 25.98713 
1 1 1   -5   -1   12 o  468.137   16.542  2520.47  177.243   0.0000   0.0000  2520.47  177.243  ?   ?   468.137   16.542 0.000000 16.54168 
1 1 1   -5   -1   13 o  497.919   12.446  2844.76  142.070   0.0000   0.0000  2844.76  142.070  ?   ?   497.919   12.446 0.000000 12.44639 
1 1 1   -5   -1   14 o  669.338   16.282  5144.35  249.840   0.0000   0.0000  5144.35  249.840  ?   ?   669.338   16.282 0.000000 16.28237 
1 1 1   -5   -1   15 f  792.858   18.493  7223.09  336.130   0.0000   0.0000  7223.09  336.130  ?   ?   792.858   18.493 0.000000 18.49324 
1 1 1   -5   -1   16 o  1231.02   28.595 17482.87  806.960   0.0000   0.0000 17482.87  806.960  ?   ?   1231.02   28.595 0.000000 28.59496 
1 1 1   -5   -1   17 o  1193.19   27.404 16430.99  749.586   0.0000   0.0000 16430.99  749.586  ?   ?   1193.19   27.404 0.000000 27.40383 
1 1 1   -5   -1   18 o  631.477   15.233  4582.36  220.522   0.0000   0.0000  4582.36  220.522  ?   ?   631.477   15.233 0.000000 15.23332 
1 1 1   -5   -1   19 f  918.826   21.603  9738.67  455.029   0.0000   0.0000  9738.67  455.029  ?   ?   918.826   21.603 0.000000 21.60265 
1 1 1   -5   -1   20 o  1284.39   42.733 19546.86  1256.46   0.0000   0.0000 19546.86  1256.46  ?   ?   1284.39   42.733 0.000000 42.73264 
1 1 1   -5   -1   21 o  889.187   29.904  9259.31  608.695   0.0000   0.0000  9259.31  608.695  ?   ?   889.187   29.904 0.000000 29.90375 
1 1 1   -5   -1   22 o  538.713   13.133  3342.99  162.191   0.0000   0.0000  3342.99  162.191  ?   ?   538.713   13.133 0.000000 13.13319 
1 1 1   -5   -1   23 o  110.324   6.5454  140.210   16.480   0.0000   0.0000  140.210   16.480  ?   ?   110.324   6.5454 0.000000 6.545365 
1 1 1   -5   -1   24 o  324.490   8.9775  1211.85   66.718   0.0000   0.0000  1211.85   66.718  ?   ?   324.490   8.9775 0.000000 8.977544 
1 1 1   -5   -1   25 o  526.519   18.428  3232.76  222.083   0.0000   0.0000  3232.76  222.083  ?   ?   526.519   18.428 0.000000 18.42768 
1 1 1   -5   -1   26 o  211.341   10.007  515.927   48.345   0.0000   0.0000  515.927   48.345  ?   ?   211.341   10.007 0.000000 10.00704 
1 1 1   -5   -1   27 o  376.665   10.253  1638.49   88.455   0.0000   0.0000  1638.49   88.455  ?   ?   376.665   10.253 0.000000 10.25345 
1 1 1   -5   -1   28 o  352.366   9.8279  1434.48   79.310   0.0000   0.0000  1434.48   79.310  ?   ?   352.366   9.8279 0.000000 9.827853 
1 1 1   -5   -1   29 o  314.430   9.3115  1142.39   67.045   0.0000   0.0000  1142.39   67.045  ?   ?   314.430   9.3115 0.000000 9.311490 
1 1 1   -5   -1   30 o  103.888   6.9081  124.789   16.359   0.0000   0.0000  124.789   16.359  ?   ?   103.888   6.9081 0.000000 6.908054 
1 1 1   -5   -1   31 o  319.197   9.4768  1179.68   69.269   0.0000   0.0000  1179.68   69.269  ?   ?   319.197   9.4768 0.000000 9.476821 
1 1 1   -5   -1   33 o  235.531   12.741  651.818   68.536   0.0000   0.0000  651.818   68.536  ?   ?   235.531   12.741 0.000000 12.74064 
1 1 1   -5   -1   34 o  152.076   11.916  272.984   41.211   0.0000   0.0000  272.984   41.211  ?   ?   152.076   11.916 0.000000 11.91608 
1 1 1   -5   -1   35 o   84.564   7.2975   83.498   14.009   0.0000   0.0000   83.498   14.009  ?   ?    84.564   7.2975 0.000000 7.297513 
1 1 1   -5   -1   36 o   74.429   7.3651   65.045   12.402   0.0000   0.0000   65.045   12.402  ?   ?    74.429   7.3651 0.000000 7.365123 
1 1 1   -5   -1   37 o   54.758   10.262   36.631   12.408   0.0000   0.0000   36.631   12.408  ?   ?    54.758   10.262 0.000000 10.26181 
1 1 1   -5   -1   38 o   80.662   9.0529   77.957   16.451   0.0000   0.0000   77.957   16.451  ?   ?    80.662   9.0529 0.000000 9.052853 
1 1 1   -5   -1   39 o   63.554   8.3683   48.624   11.896   0.0000   0.0000   48.624   11.896  ?   ?    63.554   8.3683 0.000000 8.368288 
1 1 1   -5   -1   40 o   45.750   9.6033   26.133   9.7504   0.0000   0.0000   26.133   9.7504  ?   ?    45.750   9.6033 0.000000 9.603350 
1 1 1   -5   -1   41 o   66.261   8.3846   53.491   12.452   0.0000   0.0000   53.491   12.452  ?   ?    66.261   8.3846 0.000000 8.384637 
1 1 1   -5   -1   42 o   64.237   8.6894   50.781   12.468   0.0000   0.0000   50.781   12.468  ?   ?    64.237   8.6894 0.000000 8.689422 
1 1 1   -5   -1   43 o   44.174   10.183   25.255   10.100   0.0000   0.0000   25.255   10.100  ?   ?    44.174   10.183 0.000000 10.18270 
1 1 1   -5   -1   44 o   34.365   11.554   15.240   10.755   0.0000   0.0000   15.240   10.755  ?   ?    34.365   11.554 0.000000 11.55419 
1 1 1   -5   -1   45 o   56.423   18.877   54.137   28.709   0.0000   0.0000   54.137   28.709  ?   ?    56.423   18.877 0.000000 18.87666 
1 1 1   -5    0    1 o  887.544   20.660  9057.19  420.365  9223.97  594.480  8890.41  594.493  893.866   29.050  877.419   29.598 16.44708 41.47204 
1 1 1   -5    0    2 o  1214.42   27.801 16999.43  773.982 17144.43  1094.44 16854.37  1094.71  1215.59   39.326  1205.12   39.679 10.46875 55.86567 
1 1 1   -5    0    3 o  525.872   13.039  3173.95  157.189  2984.39  222.019  3364.46  222.579  509.195   19.053  540.809   17.978 -31.61420 26.19632 
1 1 1   -5    0    4 o  634.087   21.676  4632.17  314.624   0.0000   0.0000  4632.17  314.624  ?   ?   634.087   21.676 0.000000 21.67617 
1 1 1   -5    0    5 o  1008.06   33.171 11782.79  765.516   0.0000   0.0000 11782.79  765.516  ?   ?   1008.06   33.171 0.000000 33.17113 
1 1 1   -5    0    6 o  597.853   20.642  4121.46  282.481   0.0000   0.0000  4121.46  282.481  ?   ?   597.853   20.642 0.000000 20.64178 
1 1 1   -5    0    7 o  248.237   7.9175  707.642   44.999  696.271   63.018  719.472   64.275  246.000   11.204  250.070   11.241 -4.070221 15.87090 
1 1 1   -5    0    8 f  355.683   9.7292  1453.21   79.256  1445.02  111.152  1461.69  113.043  354.304   13.711  356.326   13.865 -2.022614 19.49940 
1 1 1   -5    0    9 o  159.830   9.2419  294.135   33.718   0.0000   0.0000  294.135   33.718  ?   ?   159.830   9.2419 0.000000 9.241931 
1 1 1   -5    0   10 o  546.511   13.472  3430.81  168.782   0.0000   0.0000  3430.81  168.782  ?   ?   546.511   13.472 0.000000 13.47187 
1 1 1   -5    0   11 o  742.102   17.547  6330.46  298.510   0.0000   0.0000  6330.46  298.510  ?   ?   742.102   17.547 0.000000 17.54672 
1 1 1   -5    0   12 o  396.903   14.570  1810.97  132.348   0.0000   0.0000  1810.97  132.348  ?   ?   396.903   14.570 0.000000 14.57046 
1 1 1   -5    0   13 o  571.530   19.528  3757.96  255.485   0.0000   0.0000  3757.96  255.485  ?   ?   571.530   19.528 0.000000 19.52834 
1 1 1   -5    0   14 o  487.948   12.258  2733.52  137.011   0.0000   0.0000  2733.52  137.011  ?   ?   487.948   12.258 0.000000 12.25820 
1 1 1   -5    0   15 o  1540.78   35.529 27457.73  1254.94   0.0000   0.0000 27457.73  1254.94  ?   ?   1540.78   35.529 0.000000 35.52915 
1 1 1   -5    0   16 o  876.698   20.600  8839.71  414.017   0.0000   0.0000  8839.71  414.017  ?   ?   876.698   20.600 0.000000 20.60009 
1 1 1   -5    0   17 o  579.333   14.543  3856.96  192.990   0.0000   0.0000  3856.96  192.990  ?   ?   579.333   14.543 0.000000 14.54292 
1 1 1   -5    0   18 o  1065.31   24.803 13097.11  605.726   0.0000   0.0000 13097.11  605.726  ?   ?   1065.31   24.803 0.000000 24.80283 
1 1 1   -5    0   19 o  724.025   17.268  6033.68  286.616   0.0000   0.0000  6033.68  286.616  ?   ?   724.025   17.268 0.000000 17.26825 
1 1 1   -5    0   20 f  1037.34   24.230 12466.63  576.211   0.0000   0.0000 12466.63  576.211  ?   ?   1037.34   24.230 0.000000 24.23047 
1 1 1   -5    0   21 o  270.651   12.213  844.260   75.580   0.0000   0.0000  844.260   75.580  ?   ?   270.651   12.213 0.000000 12.21293 
1 1 1   -5    0   22 o  223.390   11.310  575.587   57.731   0.0000   0.0000  575.587   57.731  ?   ?   223.390   11.310 0.000000 11.30992 
1 1 1   -5    0   23 o   53.520   7.2489   33.490   8.6654   0.0000   0.0000   33.490   8.6654  ?   ?    53.520   7.2489 0.000000 7.248920 
1 1 1   -5    0   24 o  229.616   7.7030  606.497   40.490   0.0000   0.0000  606.497   40.490  ?   ?   229.616   7.7030 0.000000 7.703032 
1 1 1   -5    0   25 o  476.998   12.388  2628.81  135.348   0.0000   0.0000  2628.81  135.348  ?   ?   476.998   12.388 0.000000 12.38806 
1 1 1   -5    0   26 o  198.345   9.7635  454.402   44.258   0.0000   0.0000  454.402   44.258  ?   ?   198.345   9.7635 0.000000 9.763514 
1 1 1   -5    0   27 o  432.383   15.722  2179.98  155.584   0.0000   0.0000  2179.98  155.584  ?   ?   432.383   15.722 0.000000 15.72250 
1 1 1   -5    0   28 o  423.167   11.262  2073.28  109.149   0.0000   0.0000  2073.28  109.149  ?   ?   423.167   11.262 0.000000 11.26150 
1 1 1   -5    0   29 o  178.072   7.3359  365.697   29.882   0.0000   0.0000  365.697   29.882  ?   ?   178.072   7.3359 0.000000 7.335884 
1 1 1   -5    0   30 o  252.613   8.2436  736.716   47.675   0.0000   0.0000  736.716   47.675  ?   ?   252.613   8.2436 0.000000 8.243619 
1 1 1   -5    0   32 o  313.524   9.5354  1139.83   68.455   0.0000   0.0000  1139.83   68.455  ?   ?   313.524   9.5354 0.000000 9.535441 
1 1 1   -5    0   33 o  394.311   10.889  1812.80   98.334   0.0000   0.0000  1812.80   98.334  ?   ?   394.311   10.889 0.000000 10.88884 
1 1 1   -5    0   34 o  134.035   12.250  212.790   37.225   0.0000   0.0000  212.790   37.225  ?   ?   134.035   12.250 0.000000 12.24995 
1 1 1   -5    0   35 o  266.366   13.640  848.008   83.013   0.0000   0.0000  848.008   83.013  ?   ?   266.366   13.640 0.000000 13.64002 
1 1 1   -5    0   36 o  164.672   7.3056  316.020   27.510   0.0000   0.0000  316.020   27.510  ?   ?   164.672   7.3056 0.000000 7.305574 
1 1 1   -5    0   37 o   52.640   8.9197   33.445   10.380   0.0000   0.0000   33.445   10.380  ?   ?    52.640   8.9197 0.000000 8.919738 
1 1 1   -5    0   38 o   97.507   8.9040  113.389   19.684   0.0000   0.0000  113.389   19.684  ?   ?    97.507   8.9040 0.000000 8.903979 
1 1 1   -5    0   39 o  139.220   9.1843  232.288   29.149   0.0000   0.0000  232.288   29.149  ?   ?   139.220   9.1843 0.000000 9.184328 
1 1 1   -5    0   40 o   68.515   7.8570   56.413   12.118   0.0000   0.0000   56.413   12.118  ?   ?    68.515   7.8570 0.000000 7.857039 
1 1 1   -5    0   41 o   54.056   8.9671   36.126   10.723   0.0000   0.0000   36.126   10.723  ?   ?    54.056   8.9671 0.000000 8.967122 
1 1 1   -5    0   42 o   42.190   10.384   22.873   9.9741   0.0000   0.0000   22.873   9.9741  ?   ?    42.190   10.384 0.000000 10.38384 
1 1 1   -5    0   43 o   33.153   10.356   13.953   8.7310   0.0000   0.0000   13.953   8.7310  ?   ?    33.153   10.356 0.000000 10.35557 
1 1 1   -5    0   44 o   39.247   12.870   20.892   13.363   0.0000   0.0000   20.892   13.363  ?   ?    39.247   12.870 0.000000 12.86969 
1 1 1   -5    0   45 o   30.834   11.371   11.140   10.602   0.0000   0.0000   11.140   10.602  ?   ?    30.834   11.371 0.000000 11.37128 
1 1 1   -5    1    1 o  1103.20   25.362 14014.82  641.401 14550.62  907.182 13479.27  906.975  1121.11   35.342  1078.58   36.735 42.53479 50.97539 
1 1 1   -5    1    2 o  501.304   12.627  2885.74  144.994  2889.78  204.930  2881.68  205.174  501.202   17.864  500.494   17.911 0.7083740 25.29725 
1 1 1   -5    1    3 o  645.580   15.518  4786.28  229.660  4630.47  324.683  4942.29  324.894  633.944   22.376  655.071   21.665 -21.12701 31.14581 
1 1 1   -5    1    4 o  612.310   14.827  4305.70  208.129  4349.84  293.990  4261.35  294.688  614.509   20.900  608.180   21.169 6.328796 29.74736 
1 1 1   -5    1    5 o  152.963   9.5776  269.485   33.416   0.0000   0.0000  269.485   33.416  ?   ?   152.963   9.5776 0.000000 9.577634 
1 1 1   -5    1    6 o  434.182   15.991  2170.27  158.889   0.0000   0.0000  2170.27  158.889  ?   ?   434.182   15.991 0.000000 15.99064 
1 1 1   -5    1    7 o  140.993   9.4284  229.154   30.299   0.0000   0.0000  229.154   30.299  ?   ?   140.993   9.4284 0.000000 9.428432 
1 1 1   -5    1    8 o  211.843   10.384  516.429   50.276  516.429   50.276   0.0000   0.0000  211.843   10.384  ?   ?  0.000000 10.38422 
1 1 1   -5    1    9 o  171.898   6.8518  339.444   26.947  320.584   37.413  359.776   38.844  166.844   9.8251  176.797   9.6204 -9.953445 13.75081 
1 1 1   -5    1   10 o  168.594   6.7808  326.493   26.154   0.0000   0.0000  326.493   26.154  ?   ?   168.594   6.7808 0.000000 6.780816 
1 1 1   -5    1   11 o  424.547   11.072  2069.55  107.667   0.0000   0.0000  2069.55  107.667  ?   ?   424.547   11.072 0.000000 11.07210 
1 1 1   -5    1   12 o  425.124   11.091  2074.81  107.998   0.0000   0.0000  2074.81  107.998  ?   ?   425.124   11.091 0.000000 11.09105 
1 1 1   -5    1   13 o  604.561   20.511  4205.64  283.858   0.0000   0.0000  4205.64  283.858  ?   ?   604.561   20.511 0.000000 20.51122 
1 1 1   -5    1   14 o  1090.44   35.474 13757.84  885.589   0.0000   0.0000 13757.84  885.589  ?   ?   1090.44   35.474 0.000000 35.47384 
1 1 1   -5    1   15 o  1532.12   35.012 27144.52  1229.74   0.0000   0.0000 27144.52  1229.74  ?   ?   1532.12   35.012 0.000000 35.01230 
1 1 1   -5    1   16 o  962.348   22.359 10658.16  493.267   0.0000   0.0000 10658.16  493.267  ?   ?   962.348   22.359 0.000000 22.35890 
1 1 1   -5    1   17 o  1021.04   23.827 12013.75  557.715   0.0000   0.0000 12013.75  557.715  ?   ?   1021.04   23.827 0.000000 23.82693 
1 1 1   -5    1   18 o  546.392   13.644  3429.23  170.900   0.0000   0.0000  3429.23  170.900  ?   ?   546.392   13.644 0.000000 13.64390 
1 1 1   -5    1   19 o  586.695   14.785  3960.37  198.690   0.0000   0.0000  3960.37  198.690  ?   ?   586.695   14.785 0.000000 14.78463 
1 1 1   -5    1   20 o  519.798   13.173  3109.15  156.849   0.0000   0.0000  3109.15  156.849  ?   ?   519.798   13.173 0.000000 13.17341 
1 1 1   -5    1   21 o  290.304   8.5465  968.531   56.816   0.0000   0.0000  968.531   56.816  ?   ?   290.304   8.5465 0.000000 8.546525 
1 1 1   -5    1   22 o  607.540   21.339  4293.11  296.745   0.0000   0.0000  4293.11  296.745  ?   ?   607.540   21.339 0.000000 21.33949 
1 1 1   -5    1   23 o  188.347   10.878  409.674   46.770   0.0000   0.0000  409.674   46.770  ?   ?   188.347   10.878 0.000000 10.87831 
1 1 1   -5    1   24 o  534.313   13.557  3299.66  165.926   0.0000   0.0000  3299.66  165.926  ?   ?   534.313   13.557 0.000000 13.55722 
1 1 1   -5    1   25 o   94.715   6.5480  103.528   14.130   0.0000   0.0000  103.528   14.130  ?   ?    94.715   6.5480 0.000000 6.547964 
1 1 1   -5    1   26 o  118.199   6.7084  161.057   18.103   0.0000   0.0000  161.057   18.103  ?   ?   118.199   6.7084 0.000000 6.708392 
1 1 1   -5    1   27 o  148.435   8.9316  254.761   30.252   0.0000   0.0000  254.761   30.252  ?   ?   148.435   8.9316 0.000000 8.931569 
1 1 1   -5    1   29 f   94.977   6.8995  104.344   14.920   0.0000   0.0000  104.344   14.920  ?   ?    94.977   6.8995 0.000000 6.899525 
1 1 1   -5    1   30 o  313.122   14.000  1145.94  100.239   0.0000   0.0000  1145.94  100.239  ?   ?   313.122   14.000 0.000000 13.99990 
1 1 1   -5    1   31 o  212.896   7.6712  523.346   37.378   0.0000   0.0000  523.346   37.378  ?   ?   212.896   7.6712 0.000000 7.671160 
1 1 1   -5    1   32 o  471.985   12.358  2601.06  133.602   0.0000   0.0000  2601.06  133.602  ?   ?   471.985   12.358 0.000000 12.35832 
1 1 1   -5    1   33 o  135.603   7.1850  212.880   22.256   0.0000   0.0000  212.880   22.256  ?   ?   135.603   7.1850 0.000000 7.185003 
1 1 1   -5    1   34 o  170.408   7.3609  336.575   28.688   0.0000   0.0000  336.575   28.688  ?   ?   170.408   7.3609 0.000000 7.360897 
1 1 1   -5    1   35 o   96.974   12.867  113.422   27.900   0.0000   0.0000  113.422   27.900  ?   ?    96.974   12.867 0.000000 12.86749 
1 1 1   -5    1   36 o   41.133   15.556   16.214   20.092   0.0000   0.0000   16.214   20.092  ?   ?    41.133   15.556 0.000000 15.55570 
1 1 1   -5    1   37 o   53.224   8.6896   34.102   10.237   0.0000   0.0000   34.102   10.237  ?   ?    53.224   8.6896 0.000000 8.689566 
1 1 1   -5    1   38 o   51.110   9.0643   31.793   10.232   0.0000   0.0000   31.793   10.232  ?   ?    51.110   9.0643 0.000000 9.064286 
1 1 1   -5    1   39 o  109.470   7.3120  141.585   18.245   0.0000   0.0000  141.585   18.245  ?   ?   109.470   7.3120 0.000000 7.311984 
1 1 1   -5    1   40 o   79.948   9.1482   77.734   16.465   0.0000   0.0000   77.734   16.465  ?   ?    79.948   9.1482 0.000000 9.148213 
1 1 1   -5    1   41 o   12.814   6.2546 -10.7749   6.0178   0.0000   0.0000 -10.7749   6.0178  ?   ?    12.814   6.2546 0.000000 6.254573 
1 1 1   -5    1   42 o   85.781   7.8530   88.907   15.272   0.0000   0.0000   88.907   15.272  ?   ?    85.781   7.8530 0.000000 7.853031 
1 1 1   -5    1   43 o   77.368   9.9614   75.580   17.258   0.0000   0.0000   75.580   17.258  ?   ?    77.368   9.9614 0.000000 9.961409 
1 1 1   -5    1   44 o   33.972   11.530   14.745   10.711   0.0000   0.0000   14.745   10.711  ?   ?    33.972   11.530 0.000000 11.53028 
1 1 1   -5    1   45 o   55.618   10.771   40.738   13.237   0.0000   0.0000   40.738   13.237  ?   ?    55.618   10.771 0.000000 10.77131 
1 1 1   -5    2    1 o  619.126   14.994  4400.84  212.805  4643.83  301.058  4158.19  300.846  635.187   20.703  600.870   21.877 34.31641 30.12005 
1 1 1   -5    2    2 o  1005.88   23.237 11645.41  535.831 11961.96  757.964 11329.16  757.595  1016.93   32.555  989.387   33.450 27.54236 46.67691 
1 1 1   -5    2    3 o  478.453   12.188  2628.82  133.572  2602.72  188.705  2655.04  189.095  475.613   17.336  480.391   17.198 -4.777771 24.41993 
1 1 1   -5    2    4 o  458.069   11.773  2409.76  123.528  2533.39  174.536  2285.68  174.854  469.277   16.248  445.621   17.148 23.65610 23.62367 
1 1 1   -5    2    5 o  547.559   13.516  3443.33  169.655  3474.66  239.603  3411.84  240.256  549.189   19.060  544.162   19.290 5.026855 27.11833 
1 1 1   -5    2    6 o  209.126   10.622  503.302   50.756   0.0000   0.0000  503.302   50.756  ?   ?   209.126   10.622 0.000000 10.62199 
1 1 1   -5    2    8 o  366.714   14.238  1548.13  119.470   0.0000   0.0000  1548.13  119.470  ?   ?   366.714   14.238 0.000000 14.23828 
1 1 1   -5    2    9 o  748.926   25.228  6487.08  432.509   0.0000   0.0000  6487.08  432.509  ?   ?   748.926   25.228 0.000000 25.22765 
1 1 1   -5    2   10 o  117.941   6.3667  159.971   17.150  180.051   23.696  137.880   24.854  125.013   8.3156  109.162   10.044 15.85106 13.03968 
1 1 1   -5    2   11 o  1042.15   24.000 12506.51  573.371   0.0000   0.0000 12506.51  573.371  ?   ?   1042.15   24.000 0.000000 23.99972 
1 1 1   -5    2   12 o  622.490   15.280  4448.60  218.048   0.0000   0.0000  4448.60  218.048  ?   ?   622.490   15.280 0.000000 15.27988 
1 1 1   -5    2   13 o  891.556   20.747  9136.27  424.030   0.0000   0.0000  9136.27  424.030  ?   ?   891.556   20.747 0.000000 20.74668 
1 1 1   -5    2   14 o  433.894   15.579  2164.21  154.708   0.0000   0.0000  2164.21  154.708  ?   ?   433.894   15.579 0.000000 15.57889 
1 1 1   -5    2   15 o   84.830   8.1772   83.290   15.705   0.0000   0.0000   83.290   15.705  ?   ?    84.830   8.1772 0.000000 8.177160 
1 1 1   -5    2   16 o  624.559   15.181  4479.60  217.358   0.0000   0.0000  4479.60  217.358  ?   ?   624.559   15.181 0.000000 15.18111 
1 1 1   -5    2   17 o  661.324   15.635  5024.94  237.031   0.0000   0.0000  5024.94  237.031  ?   ?   661.324   15.635 0.000000 15.63481 
1 1 1   -5    2   18 o  638.079   15.447  4679.99  225.957   0.0000   0.0000  4679.99  225.957  ?   ?   638.079   15.447 0.000000 15.44731 
1 1 1   -5    2   19 o  307.396   9.0655  1085.38   63.814   0.0000   0.0000  1085.38   63.814  ?   ?   307.396   9.0655 0.000000 9.065531 
1 1 1   -5    2   20 o  265.650   8.4698  810.854   51.514   0.0000   0.0000  810.854   51.514  ?   ?   265.650   8.4698 0.000000 8.469834 
1 1 1   -5    2   21 f  393.412   10.539  1780.21   94.962   0.0000   0.0000  1780.21   94.962  ?   ?   393.412   10.539 0.000000 10.53892 
1 1 1   -5    2   22 o   33.164   8.6818   13.098   6.6765   0.0000   0.0000   13.098   6.6765  ?   ?    33.164   8.6818 0.000000 8.681793 
1 1 1   -5    2   23 o  384.515   15.213  1711.58  133.832   0.0000   0.0000  1711.58  133.832  ?   ?   384.515   15.213 0.000000 15.21266 
1 1 1   -5    2   24 o  333.466   14.002  1287.42  106.799   0.0000   0.0000  1287.42  106.799  ?   ?   333.466   14.002 0.000000 14.00173 
1 1 1   -5    2   25 o  193.722   7.3418  431.897   32.546   0.0000   0.0000  431.897   32.546  ?   ?   193.722   7.3418 0.000000 7.341782 
1 1 1   -5    2   26 o  130.141   6.5372  195.094   19.441   0.0000   0.0000  195.094   19.441  ?   ?   130.141   6.5372 0.000000 6.537246 
1 1 1   -5    2   27 o  259.593   8.4263  776.851   50.079   0.0000   0.0000  776.851   50.079  ?   ?   259.593   8.4263 0.000000 8.426293 
1 1 1   -5    2   28 o   76.936   8.6533   69.071   14.998   0.0000   0.0000   69.071   14.998  ?   ?    76.936   8.6533 0.000000 8.653270 
1 1 1   -5    2   30 o  142.784   8.9258  236.281   29.070   0.0000   0.0000  236.281   29.070  ?   ?   142.784   8.9258 0.000000 8.925763 
1 1 1   -5    2   31 o  168.620   7.1790  328.232   27.687   0.0000   0.0000  328.232   27.687  ?   ?   168.620   7.1790 0.000000 7.179029 
1 1 1   -5    2   32 o  214.680   7.7884  532.728   38.267   0.0000   0.0000  532.728   38.267  ?   ?   214.680   7.7884 0.000000 7.788402 
1 1 1   -5    2   33 o  277.890   13.750  911.129   87.319   0.0000   0.0000  911.129   87.319  ?   ?   277.890   13.750 0.000000 13.74954 
1 1 1   -5    2   34 o   80.376   7.3477   75.361   13.389   0.0000   0.0000   75.361   13.389  ?   ?    80.376   7.3477 0.000000 7.347710 
1 1 1   -5    2   35 o   90.372   7.2506   95.307   14.895   0.0000   0.0000   95.307   14.895  ?   ?    90.372   7.2506 0.000000 7.250632 
1 1 1   -5    2   36 o   49.998   15.689   30.767   20.018   0.0000   0.0000   30.767   20.018  ?   ?    49.998   15.689 0.000000 15.68934 
1 1 1   -5    2   37 o  117.315   13.472  169.475   35.575   0.0000   0.0000  169.475   35.575  ?   ?   117.315   13.472 0.000000 13.47219 
1 1 1   -5    2   38 o   41.968   9.9295   21.816   9.4029   0.0000   0.0000   21.816   9.4029  ?   ?    41.968   9.9295 0.000000 9.929501 
1 1 1   -5    2   39 o   70.677   7.8592   59.684   12.519   0.0000   0.0000   59.684   12.519  ?   ?    70.677   7.8592 0.000000 7.859213 
1 1 1   -5    2   40 o   17.001   7.7706  -4.1020   6.7673   0.0000   0.0000  -4.1020   6.7673  ?   ?    17.001   7.7706 0.000000 7.770571 
1 1 1   -5    2   41 o  103.390   8.9756  130.103   21.063   0.0000   0.0000  130.103   21.063  ?   ?   103.390   8.9756 0.000000 8.975560 
1 1 1   -5    2   42 o   37.567   10.774   18.114   9.7597   0.0000   0.0000   18.114   9.7597  ?   ?    37.567   10.774 0.000000 10.77399 
1 1 1   -5    2   43 o   29.108   11.009   8.8642   10.065   0.0000   0.0000   8.8642   10.065  ?   ?    29.108   11.009 0.000000 11.00928 
1 1 1   -5    2   44 o   86.446   8.5367   92.641   16.697   0.0000   0.0000   92.641   16.697  ?   ?    86.446   8.5367 0.000000 8.536683 
1 1 1   -5    3    1 o   52.388   6.3127   31.923   7.4287   32.596   10.447   31.236   10.565   52.575   8.9911   51.395   9.3098 1.180225 12.94260 
1 1 1   -5    3    2 o  203.154   7.4435  473.911   34.607  490.450   48.945  457.376   48.939  206.504   10.372  199.375   10.747 7.128647 14.93598 
1 1 1   -5    3    3 o  839.932   19.662  8114.20  378.584  8241.31  535.605  7987.28  535.194  844.620   27.699  831.387   28.121 13.23267 39.47232 
1 1 1   -5    3    4 o  504.223   12.709  2920.74  146.783  2993.42  207.435  2847.84  207.730  509.918   17.772  497.289   18.253 12.62943 25.47589 
1 1 1   -5    3    5 o  470.991   12.049  2548.68  129.990  2647.97  183.518  2448.72  184.152  479.568   16.718  461.055   17.455 18.51273 24.16953 
1 1 1   -5    3    7 o  211.507   10.712  514.922   51.770   0.0000   0.0000  514.922   51.770  ?   ?   211.507   10.712 0.000000 10.71194 
1 1 1   -5    3    8 o  629.897   21.672  4582.07  312.485   0.0000   0.0000  4582.07  312.485  ?   ?   629.897   21.672 0.000000 21.67246 
1 1 1   -5    3    9 o  859.436   28.616  8555.13  563.011   0.0000   0.0000  8555.13  563.011  ?   ?   859.436   28.616 0.000000 28.61608 
1 1 1   -5    3   10 o  285.587   8.5966  936.336   56.217  984.271   78.717  886.438   80.314  292.617   11.759  277.603   12.653 15.01440 17.27353 
1 1 1   -5    3   11 f  339.165   9.5167  1320.45   73.921  1369.78  103.449  1268.99  105.666  345.226   13.095  332.204   13.906 13.02167 19.10106 
1 1 1   -5    3   12 o  1136.44   26.093 14869.30  679.792   0.0000   0.0000 14869.30  679.792  ?   ?   1136.44   26.093 0.000000 26.09333 
1 1 1   -5    3   13 o  769.330   18.159  6798.44  320.265   0.0000   0.0000  6798.44  320.265  ?   ?   769.330   18.159 0.000000 18.15922 
1 1 1   -5    3   14 o  337.724   9.4857  1309.18   73.367   0.0000   0.0000  1309.18   73.367  ?   ?   337.724   9.4857 0.000000 9.485684 
1 1 1   -5    3   15 o  708.198   23.626  5779.25  383.039   0.0000   0.0000  5779.25  383.039  ?   ?   708.198   23.626 0.000000 23.62636 
1 1 1   -5    3   16 o  490.877   17.177  2772.26  192.999   0.0000   0.0000  2772.26  192.999  ?   ?   490.877   17.177 0.000000 17.17721 
1 1 1   -5    3   17 o   74.633   6.3236   64.330   10.718   0.0000   0.0000   64.330   10.718  ?   ?    74.633   6.3236 0.000000 6.323628 
1 1 1   -5    3   18 f  354.690   10.030  1444.96   81.476   0.0000   0.0000  1444.96   81.476  ?   ?   354.690   10.030 0.000000 10.03043 
1 1 1   -5    3   19 o  475.111   12.094  2595.16  131.613   0.0000   0.0000  2595.16  131.613  ?   ?   475.111   12.094 0.000000 12.09363 
1 1 1   -5    3   20 o  519.374   13.036  3104.80  155.094   0.0000   0.0000  3104.80  155.094  ?   ?   519.374   13.036 0.000000 13.03643 
1 1 1   -5    3   21 o  508.040   13.022  2973.41  151.538   0.0000   0.0000  2973.41  151.538  ?   ?   508.040   13.022 0.000000 13.02211 
1 1 1   -5    3   22 o  148.368   6.6744  253.181   22.643   0.0000   0.0000  253.181   22.643  ?   ?   148.368   6.6744 0.000000 6.674441 
1 1 1   -5    3   23 o  308.518   9.3369  1095.56   65.960   0.0000   0.0000  1095.56   65.960  ?   ?   308.518   9.3369 0.000000 9.336851 
1 1 1   -5    3   24 o  405.417   15.874  1907.28  147.250   0.0000   0.0000  1907.28  147.250  ?   ?   405.417   15.874 0.000000 15.87427 
1 1 1   -5    3   25 o  547.383   19.920  3506.10  249.553   0.0000   0.0000  3506.10  249.553  ?   ?   547.383   19.920 0.000000 19.92036 
1 1 1   -5    3   26 f  546.008   13.899  3457.90  173.836   0.0000   0.0000  3457.90  173.836  ?   ?   546.008   13.899 0.000000 13.89933 
1 1 1   -5    3   27 o  125.410   6.5743  181.289   18.835   0.0000   0.0000  181.289   18.835  ?   ?   125.410   6.5743 0.000000 6.574347 
1 1 1   -5    3   28 o   51.891   7.7466   31.675   8.9334   0.0000   0.0000   31.675   8.9334  ?   ?    51.891   7.7466 0.000000 7.746644 
1 1 1   -5    3   30 o  200.400   9.8741  465.551   45.222   0.0000   0.0000  465.551   45.222  ?   ?   200.400   9.8741 0.000000 9.874079 
1 1 1   -5    3   31 o  142.147   6.9520  233.333   22.586   0.0000   0.0000  233.333   22.586  ?   ?   142.147   6.9520 0.000000 6.952047 
1 1 1   -5    3   32 o  324.050   9.7208  1218.26   72.131   0.0000   0.0000  1218.26   72.131  ?   ?   324.050   9.7208 0.000000 9.720763 
1 1 1   -5    3   34 o  105.814   7.0768  130.069   17.068   0.0000   0.0000  130.069   17.068  ?   ?   105.814   7.0768 0.000000 7.076804 
1 1 1   -5    3   35 o  101.096   7.2282  119.156   16.641   0.0000   0.0000  119.156   16.641  ?   ?   101.096   7.2282 0.000000 7.228170 
1 1 1   -5    3   36 o  121.691   7.3282  172.976   20.349   0.0000   0.0000  172.976   20.349  ?   ?   121.691   7.3282 0.000000 7.328203 
1 1 1   -5    3   37 o   75.466   7.7013   67.299   13.137   0.0000   0.0000   67.299   13.137  ?   ?    75.466   7.7013 0.000000 7.701256 
1 1 1   -5    3   38 o  106.685   14.312  143.604   34.121   0.0000   0.0000  143.604   34.121  ?   ?   106.685   14.312 0.000000 14.31201 
1 1 1   -5    3   39 o   60.282   16.180   48.884   22.826   0.0000   0.0000   48.884   22.826  ?   ?    60.282   16.180 0.000000 16.18024 
1 1 1   -5    3   40 o   75.188   7.8502   67.850   13.332   0.0000   0.0000   67.850   13.332  ?   ?    75.188   7.8502 0.000000 7.850216 
1 1 1   -5    3   41 o   26.044   9.4335   7.1518   7.2477   0.0000   0.0000   7.1518   7.2477  ?   ?    26.044   9.4335 0.000000 9.433490 
1 1 1   -5    3   42 o   27.413   10.891   6.1267   10.226   0.0000   0.0000   6.1267   10.226  ?   ?    27.413   10.891 0.000000 10.89123 
1 1 1   -5    3   43 o   73.443   10.563   68.969   17.274   0.0000   0.0000   68.969   17.274  ?   ?    73.443   10.563 0.000000 10.56347 
1 1 1   -5    3   44 o   36.811   11.876   17.868   11.405   0.0000   0.0000   17.868   11.405  ?   ?    36.811   11.876 0.000000 11.87642 
1 1 1   -5    4    1 o  714.050   16.976  5858.02  277.880  5708.57  393.522  6006.64  392.443  703.578   24.435  721.854   23.748 -18.27582 34.07392 
1 1 1   -5    4    2 o  1148.64   26.397 15216.04  695.082 15520.04  982.876 14911.90  983.112  1156.03   37.136  1132.82   37.910 23.20911 53.06852 
1 1 1   -5    4    3 o  331.461   9.4722  1261.45   71.901  1206.99  101.621  1316.04  101.746  323.914   13.716  338.304   13.144 -14.38956 18.99767 
1 1 1   -5    4    4 o  198.206   7.3870  451.201   33.506  457.918   47.504  444.549   47.267  199.483   10.424  196.533   10.530 2.949631 14.81658 
1 1 1   -5    4    5 o  553.806   19.450  3537.34  246.546  3537.34  246.546   0.0000   0.0000  553.806   19.450  ?   ?  0.000000 19.44981 
1 1 1   -5    4    6 o  257.298   8.2325  760.330   48.496  748.445   68.228  772.466   68.945  255.019   11.702  259.093   11.637 -4.074005 16.50339 
1 1 1   -5    4    8 o   64.042   9.2474   48.031   13.184   0.0000   0.0000   48.031   13.184  ?   ?    64.042   9.2474 0.000000 9.247441 
1 1 1   -5    4    9 o  611.300   21.126  4307.72  295.611   0.0000   0.0000  4307.72  295.611  ?   ?   611.300   21.126 0.000000 21.12612 
1 1 1   -5    4   10 o  866.763   28.794  8678.86  571.352   0.0000   0.0000  8678.86  571.352  ?   ?   866.763   28.794 0.000000 28.79435 
1 1 1   -5    4   11 o  678.972   16.202  5293.60  252.193  5281.19  355.558  5306.17  357.761  677.182   22.937  678.772   23.025 -1.589539 32.49993 
1 1 1   -5    4   12 o  645.182   12.595  4776.04  186.290  4939.23  322.228  4694.12  228.313  655.137   21.484  639.455   15.575 15.68182 26.53570 
1 1 1   -5    4   13 o  766.447   18.087  6747.62  317.797   0.0000   0.0000  6747.62  317.797  ?   ?   766.447   18.087 0.000000 18.08710 
1 1 1   -5    4   14 o  419.381   11.018  2019.07  105.840   0.0000   0.0000  2019.07  105.840  ?   ?   419.381   11.018 0.000000 11.01842 
1 1 1   -5    4   15 o  542.192   13.329  3374.22  165.673   0.0000   0.0000  3374.22  165.673  ?   ?   542.192   13.329 0.000000 13.32909 
1 1 1   -5    4   16 o  463.711   16.406  2473.70  174.129   0.0000   0.0000  2473.70  174.129  ?   ?   463.711   16.406 0.000000 16.40629 
1 1 1   -5    4   17 o  686.210   22.980  5433.81  360.993   0.0000   0.0000  5433.81  360.993  ?   ?   686.210   22.980 0.000000 22.98027 
1 1 1   -5    4   18 o  548.152   13.520  3452.49  169.890   0.0000   0.0000  3452.49  169.890  ?   ?   548.152   13.520 0.000000 13.51971 
1 1 1   -5    4   19 o  644.520   15.548  4781.47  229.732   0.0000   0.0000  4781.47  229.732  ?   ?   644.520   15.548 0.000000 15.54842 
1 1 1   -5    4   20 o  419.016   11.144  2019.40  106.954   0.0000   0.0000  2019.40  106.954  ?   ?   419.016   11.144 0.000000 11.14434 
1 1 1   -5    4   21 o  644.154   15.860  4788.70  234.196   0.0000   0.0000  4788.70  234.196  ?   ?   644.154   15.860 0.000000 15.85954 
1 1 1   -5    4   22 o  555.245   13.951  3558.48  177.433   0.0000   0.0000  3558.48  177.433  ?   ?   555.245   13.951 0.000000 13.95066 
1 1 1   -5    4   23 o  399.619   10.637  1839.75   97.362   0.0000   0.0000  1839.75   97.362  ?   ?   399.619   10.637 0.000000 10.63723 
1 1 1   -5    4   24 o  286.076   8.6315  941.997   56.542   0.0000   0.0000  941.997   56.542  ?   ?   286.076   8.6315 0.000000 8.631515 
1 1 1   -5    4   25 o  203.644   11.485  480.039   53.398   0.0000   0.0000  480.039   53.398  ?   ?   203.644   11.485 0.000000 11.48473 
1 1 1   -5    4   26 o  386.576   15.561  1740.33  137.620   0.0000   0.0000  1740.33  137.620  ?   ?   386.576   15.561 0.000000 15.56091 
1 1 1   -5    4   27 f  312.500   9.1961  1126.76   65.809   0.0000   0.0000  1126.76   65.809  ?   ?   312.500   9.1961 0.000000 9.196148 
1 1 1   -5    4   29 o   86.867   7.0220   87.407   13.864   0.0000   0.0000   87.407   13.864  ?   ?    86.867   7.0220 0.000000 7.022032 
1 1 1   -5    4   30 o   49.842   9.5759   29.666   10.544   0.0000   0.0000   29.666   10.544  ?   ?    49.842   9.5759 0.000000 9.575859 
1 1 1   -5    4   31 o   82.193   8.5932   78.878   15.953   0.0000   0.0000   78.878   15.953  ?   ?    82.193   8.5932 0.000000 8.593179 
1 1 1   -5    4   32 o  119.787   6.9946  166.007   19.124   0.0000   0.0000  166.007   19.124  ?   ?   119.787   6.9946 0.000000 6.994647 
1 1 1   -5    4   33 o   15.946   7.1812  -2.7943   5.5236   0.0000   0.0000  -2.7943   5.5236  ?   ?    15.946   7.1812 0.000000 7.181190 
1 1 1   -5    4   34 o   79.323   7.4814   73.509   13.444   0.0000   0.0000   73.509   13.444  ?   ?    79.323   7.4814 0.000000 7.481372 
1 1 1   -5    4   35 o   87.289   7.3502   89.076   14.571   0.0000   0.0000   89.076   14.571  ?   ?    87.289   7.3502 0.000000 7.350151 
1 1 1   -5    4   36 o  131.866   7.1840  202.933   21.635   0.0000   0.0000  202.933   21.635  ?   ?   131.866   7.1840 0.000000 7.184009 
1 1 1   -5    4   37 o  133.165   7.2613  207.717   22.083   0.0000   0.0000  207.717   22.083  ?   ?   133.165   7.2613 0.000000 7.261320 
1 1 1   -5    4   38 o   33.653   13.766   7.0018   16.867   0.0000   0.0000   7.0018   16.867  ?   ?    33.653   13.766 0.000000 13.76591 
1 1 1   -5    4   39 o   67.055   16.703   61.002   25.579   0.0000   0.0000   61.002   25.579  ?   ?    67.055   16.703 0.000000 16.70268 
1 1 1   -5    4   40 o   61.402   16.369   52.048   23.460   0.0000   0.0000   52.048   23.460  ?   ?    61.402   16.369 0.000000 16.36891 
1 1 1   -5    4   41 f   36.466   10.194   16.828   8.8518   0.0000   0.0000   16.828   8.8518  ?   ?    36.466   10.194 0.000000 10.19428 
1 1 1   -5    4   42 o   64.745   9.2021   51.972   13.274   0.0000   0.0000   51.972   13.274  ?   ?    64.745   9.2021 0.000000 9.202057 
1 1 1   -5    4   43 o   36.914   11.494   17.770   10.765   0.0000   0.0000   17.770   10.765  ?   ?    36.914   11.494 0.000000 11.49380 
1 1 1   -5    4   44 o   41.075   12.264   22.828   12.426   0.0000   0.0000   22.828   12.426  ?   ?    41.075   12.264 0.000000 12.26362 
1 1 1   -5    5    1 o  1050.49   24.165 12716.20  581.937 13673.82  823.379 11760.42  822.588  1086.33   33.101  1006.49   35.708 79.83850 48.69032 
1 1 1   -5    5    2 o  554.116   13.640  3525.93  173.270  3672.34  245.626  3380.90  244.459  564.697   19.001  541.701   19.718 22.99652 27.38353 
1 1 1   -5    5    3 o  501.859   12.645  2893.88  145.367  2990.88  205.605  2796.93  205.555  509.633   17.625  492.731   18.229 16.90204 25.35644 
1 1 1   -5    5    4 o  233.265   11.204  626.140   59.736  626.140   59.736   0.0000   0.0000  233.265   11.204  ?   ?  0.000000 11.20366 
1 1 1   -5    5    5 o  105.062   6.4542  127.071   15.470  112.562   21.877  141.582   21.878   98.546   9.8143  110.743   8.6874 -12.19672 13.10688 
1 1 1   -5    5    6 o  337.326   9.5737  1306.99   73.959  1248.78  104.582  1365.22  104.605  329.339   13.883  344.441   13.272 -15.10178 19.20680 
1 1 1   -5    5    7 o  508.641   18.207  2981.90  211.957   0.0000   0.0000  2981.90  211.957  ?   ?   508.641   18.207 0.000000 18.20698 
1 1 1   -5    5    8 f  482.519   17.480  2681.11  193.034   0.0000   0.0000  2681.11  193.034  ?   ?   482.519   17.480 0.000000 17.47988 
1 1 1   -5    5    9 o  683.844   23.271  5392.12  364.287   0.0000   0.0000  5392.12  364.287  ?   ?   683.844   23.271 0.000000 23.27131 
1 1 1   -5    5   10 o  556.531   19.536  3564.40  248.852   0.0000   0.0000  3564.40  248.852  ?   ?   556.531   19.536 0.000000 19.53559 
1 1 1   -5    5   11 o  388.606   10.485  1733.45   93.323  1790.30  131.161  1675.16  132.811  394.676   14.521  381.705   15.208 12.97092 21.02758 
1 1 1   -5    5   12 o  573.679   14.060  3776.99  184.904  3820.61  260.236  3732.52  262.770  576.302   19.727  569.566   20.157 6.736084 28.20357 
1 1 1   -5    5   13 f  835.378   19.466  8018.98  372.779   0.0000   0.0000  8018.98  372.779  ?   ?   835.378   19.466 0.000000 19.46566 
1 1 1   -5    5   14 o  1096.72   25.363 13850.84  637.681   0.0000   0.0000 13850.84  637.681  ?   ?   1096.72   25.363 0.000000 25.36334 
1 1 1   -5    5   15 o  217.589   7.2731  543.516   36.228   0.0000   0.0000  543.516   36.228  ?   ?   217.589   7.2731 0.000000 7.273092 
1 1 1   -5    5   16 o  761.544   18.146  6668.35  316.796   0.0000   0.0000  6668.35  316.796  ?   ?   761.544   18.146 0.000000 18.14617 
1 1 1   -5    5   17 o  489.713   17.157  2761.50  192.315   0.0000   0.0000  2761.50  192.315  ?   ?   489.713   17.157 0.000000 17.15713 
1 1 1   -5    5   18 o  755.388   25.152  6607.85  434.942   0.0000   0.0000  6607.85  434.942  ?   ?   755.388   25.152 0.000000 25.15174 
1 1 1   -5    5   19 o  344.768   13.137  1368.85  103.637   0.0000   0.0000  1368.85  103.637  ?   ?   344.768   13.137 0.000000 13.13664 
1 1 1   -5    5   20 o  869.185   20.767  8747.67  413.794   0.0000   0.0000  8747.67  413.794  ?   ?   869.185   20.767 0.000000 20.76696 
1 1 1   -5    5   21 o   92.586   6.3064   98.822   13.305   0.0000   0.0000   98.822   13.305  ?   ?    92.586   6.3064 0.000000 6.306433 
1 1 1   -5    5   22 o  273.374   8.2608  859.386   51.711   0.0000   0.0000  859.386   51.711  ?   ?   273.374   8.2608 0.000000 8.260793 
1 1 1   -5    5   23 o  473.567   12.266  2587.74  133.047   0.0000   0.0000  2587.74  133.047  ?   ?   473.567   12.266 0.000000 12.26565 
1 1 1   -5    5   24 o  232.060   7.8374  619.688   41.634   0.0000   0.0000  619.688   41.634  ?   ?   232.060   7.8374 0.000000 7.837365 
1 1 1   -5    5   25 o  202.927   7.5517  474.082   35.069   0.0000   0.0000  474.082   35.069  ?   ?   202.927   7.5517 0.000000 7.551672 
1 1 1   -5    5   26 o  235.030   12.126  640.500   65.113   0.0000   0.0000  640.500   65.113  ?   ?   235.030   12.126 0.000000 12.12587 
1 1 1   -5    5   28 o   42.511   12.596   21.269   13.149   0.0000   0.0000   21.269   13.149  ?   ?    42.511   12.596 0.000000 12.59649 
1 1 1   -5    5   29 o  173.492   7.2919  347.150   28.937   0.0000   0.0000  347.150   28.937  ?   ?   173.492   7.2919 0.000000 7.291854 
1 1 1   -5    5   30 o   49.514   7.9126   28.962   8.6794   0.0000   0.0000   28.962   8.6794  ?   ?    49.514   7.9126 0.000000 7.912643 
1 1 1   -5    5   31 o  125.237   6.9152  181.251   19.776   0.0000   0.0000  181.251   19.776  ?   ?   125.237   6.9152 0.000000 6.915150 
1 1 1   -5    5   32 o  143.927   8.9127  240.742   29.263   0.0000   0.0000  240.742   29.263  ?   ?   143.927   8.9127 0.000000 8.912674 
1 1 1   -5    5   33 o   51.201   9.7873   31.478   11.069   0.0000   0.0000   31.478   11.069  ?   ?    51.201   9.7873 0.000000 9.787299 
1 1 1   -5    5   34 o   33.348   14.079   2.2694   18.455   0.0000   0.0000   2.2694   18.455  ?   ?    33.348   14.079 0.000000 14.07859 
1 1 1   -5    5   35 o  104.612   7.2441  127.679   17.265   0.0000   0.0000  127.679   17.265  ?   ?   104.612   7.2441 0.000000 7.244071 
1 1 1   -5    5   36 o  119.808   7.2542  167.770   19.830   0.0000   0.0000  167.770   19.830  ?   ?   119.808   7.2542 0.000000 7.254161 
1 1 1   -5    5   37 o   49.761   8.6689   29.946   9.5297   0.0000   0.0000   29.946   9.5297  ?   ?    49.761   8.6689 0.000000 8.668851 
1 1 1   -5    5   38 o   72.696   8.0035   62.968   13.117   0.0000   0.0000   62.968   13.117  ?   ?    72.696   8.0035 0.000000 8.003478 
1 1 1   -5    5   39 o   50.887   8.8325   31.679   9.9302   0.0000   0.0000   31.679   9.9302  ?   ?    50.887   8.8325 0.000000 8.832514 
1 1 1   -5    5   40 o   47.222   17.610   27.945   25.555   0.0000   0.0000   27.945   25.555  ?   ?    47.222   17.610 0.000000 17.60952 
1 1 1   -5    5   41 o   56.892   18.446   46.988   27.491   0.0000   0.0000   46.988   27.491  ?   ?    56.892   18.446 0.000000 18.44567 
1 1 1   -5    5   42 o   66.200   19.148   67.408   30.704   0.0000   0.0000   67.408   30.704  ?   ?    66.200   19.148 0.000000 19.14846 
1 1 1   -5    5   43 o   60.018   10.081   45.967   13.379   0.0000   0.0000   45.967   13.379  ?   ?    60.018   10.081 0.000000 10.08054 
1 1 1   -5    6    1 o  337.414   13.321  1309.41  102.837   0.0000   0.0000  1309.41  102.837  ?   ?   337.414   13.321 0.000000 13.32118 
1 1 1   -5    6    2 o  750.690   25.200  6513.96  433.048   0.0000   0.0000  6513.96  433.048  ?   ?   750.690   25.200 0.000000 25.19954 
1 1 1   -5    6    3 o  517.815   18.431  3090.95  218.436  3090.95  218.436   0.0000   0.0000  517.815   18.431  ?   ?  0.000000 18.43082 
1 1 1   -5    6    4 o  699.941   16.701  5637.17  267.975  5568.94  379.240  5705.21  378.709  693.905   23.876  702.437   23.551 -8.532593 33.53691 
1 1 1   -5    6    5 o  154.944   6.9104  275.910   24.484  287.368   34.673  264.515   34.578  157.944   9.6217  151.476   10.014 6.467667 13.88727 
1 1 1   -5    6    6 o  273.747   12.124  862.295   75.894   0.0000   0.0000  862.295   75.894  ?   ?   273.747   12.124 0.000000 12.12368 
1 1 1   -5    6    7 o  922.945   21.494  9815.70  454.776  9964.13  643.152  9667.27  643.149  927.003   30.305  912.912   30.776 14.09192 43.19188 
1 1 1   -5    6    8 o   73.035   9.1491   62.145   14.983   0.0000   0.0000   62.145   14.983  ?   ?    73.035   9.1491 0.000000 9.149081 
1 1 1   -5    6    9 o  967.303   31.933 10820.77  707.130   0.0000   0.0000 10820.77  707.130  ?   ?   967.303   31.933 0.000000 31.93251 
1 1 1   -5    6   10 o  969.858   31.982 10866.14  710.091   0.0000   0.0000 10866.14  710.091  ?   ?   969.858   31.982 0.000000 31.98170 
1 1 1   -5    6   11 o  184.476   10.363  391.564   43.651   0.0000   0.0000  391.564   43.651  ?   ?   184.476   10.363 0.000000 10.36339 
1 1 1   -5    6   12 o  261.732   8.2953  786.339   49.710  762.988   69.487  810.815   71.142  257.619   11.797  265.593   11.713 -7.973389 16.62464 
1 1 1   -5    6   13 o  108.113   6.5905  134.514   16.256  150.029   22.548  117.718   23.459  114.048   8.6896  100.781   10.299 13.26631 13.47490 
1 1 1   -5    6   14 o  805.701   18.758  7460.49  346.460   0.0000   0.0000  7460.49  346.460  ?   ?   805.701   18.758 0.000000 18.75774 
1 1 1   -5    6   15 o  407.742   10.606  1908.77   99.052   0.0000   0.0000  1908.77   99.052  ?   ?   407.742   10.606 0.000000 10.60589 
1 1 1   -5    6   16 o  632.684   15.456  4599.39  224.174   0.0000   0.0000  4599.39  224.174  ?   ?   632.684   15.456 0.000000 15.45604 
1 1 1   -5    6   17 o  555.167   13.848  3541.28  176.246   0.0000   0.0000  3541.28  176.246  ?   ?   555.167   13.848 0.000000 13.84827 
1 1 1   -5    6   18 o  255.443   10.922  750.726   63.809   0.0000   0.0000  750.726   63.809  ?   ?   255.443   10.922 0.000000 10.92176 
1 1 1   -5    6   19 o  550.917   18.980  3508.63  239.351   0.0000   0.0000  3508.63  239.351  ?   ?   550.917   18.980 0.000000 18.98009 
1 1 1   -5    6   20 o  190.932   7.2568  419.016   31.706   0.0000   0.0000  419.016   31.706  ?   ?   190.932   7.2568 0.000000 7.256841 
1 1 1   -5    6   21 o   61.213   10.908   44.393   14.745   0.0000   0.0000   44.393   14.745  ?   ?    61.213   10.908 0.000000 10.90779 
1 1 1   -5    6   22 o   85.054   6.3358   83.498   12.265   0.0000   0.0000   83.498   12.265  ?   ?    85.054   6.3358 0.000000 6.335783 
1 1 1   -5    6   23 o  202.833   7.2810  473.209   33.801   0.0000   0.0000  473.209   33.801  ?   ?   202.833   7.2810 0.000000 7.281044 
1 1 1   -5    6   24 o  393.245   14.520  1792.46  130.673   0.0000   0.0000  1792.46  130.673  ?   ?   393.245   14.520 0.000000 14.52009 
1 1 1   -5    6   25 o  206.737   7.5356  492.080   35.654   0.0000   0.0000  492.080   35.654  ?   ?   206.737   7.5356 0.000000 7.535614 
1 1 1   -5    6   27 o   67.163   6.7829   52.397   10.301   0.0000   0.0000   52.397   10.301  ?   ?    67.163   6.7829 0.000000 6.782924 
1 1 1   -5    6   28 o   52.407   12.414   33.122   14.684   0.0000   0.0000   33.122   14.684  ?   ?    52.407   12.414 0.000000 12.41418 
1 1 1   -5    6   29 o  175.845   11.519  359.967   46.179   0.0000   0.0000  359.967   46.179  ?   ?   175.845   11.519 0.000000 11.51904 
1 1 1   -5    6   30 o  136.370   6.9059  214.695   21.519   0.0000   0.0000  214.695   21.519  ?   ?   136.370   6.9059 0.000000 6.905894 
1 1 1   -5    6   31 o  129.311   7.0063  193.257   20.692   0.0000   0.0000  193.257   20.692  ?   ?   129.311   7.0063 0.000000 7.006276 
1 1 1   -5    6   32 o   29.744   13.554 -12.2046   20.390   0.0000   0.0000 -12.2046   20.390  ?   ?    29.744   13.554 0.000000 13.55398 
1 1 1   -5    6   33 o  104.887   8.6765  128.494   20.676   0.0000   0.0000  128.494   20.676  ?   ?   104.887   8.6765 0.000000 8.676506 
1 1 1   -5    6   35 f   63.473   17.103   51.430   25.443   0.0000   0.0000   51.430   25.443  ?   ?    63.473   17.103 0.000000 17.10271 
1 1 1   -5    6   36 o   16.050   7.3246  -3.7916   5.9824   0.0000   0.0000  -3.7916   5.9824  ?   ?    16.050   7.3246 0.000000 7.324571 
1 1 1   -5    6   37 o   20.018   8.5251   0.2488   6.8670   0.0000   0.0000   0.2488   6.8670  ?   ?    20.018   8.5251 0.000000 8.525062 
1 1 1   -5    6   38 o   67.723   7.8906   54.724   12.021   0.0000   0.0000   54.724   12.021  ?   ?    67.723   7.8906 0.000000 7.890640 
1 1 1   -5    6   39 f   66.524   8.1555   53.241   12.177   0.0000   0.0000   53.241   12.177  ?   ?    66.524   8.1555 0.000000 8.155458 
1 1 1   -5    6   40 o   39.074   10.606   19.363   9.7411   0.0000   0.0000   19.363   9.7411  ?   ?    39.074   10.606 0.000000 10.60566 
1 1 1   -5    6   41 o   86.828   8.2631   91.143   16.250   0.0000   0.0000   91.143   16.250  ?   ?    86.828   8.2631 0.000000 8.263089 
1 1 1   -5    6   42 o   41.774   16.818   19.497   24.714   0.0000   0.0000   19.497   24.714  ?   ?    41.774   16.818 0.000000 16.81784 
1 1 1   -5    6   43 o   40.493   16.696   17.684   25.066   0.0000   0.0000   17.684   25.066  ?   ?    40.493   16.696 0.000000 16.69586 
1 1 1   -5    7    1 o  666.071   22.567  5123.50  344.082   0.0000   0.0000  5123.50  344.082  ?   ?   666.071   22.567 0.000000 22.56679 
1 1 1   -5    7    3 o  295.363   12.346  1003.83   83.412   0.0000   0.0000  1003.83   83.412  ?   ?   295.363   12.346 0.000000 12.34609 
1 1 1   -5    7    4 o  332.501   13.315  1272.37  101.287   0.0000   0.0000  1272.37  101.287  ?   ?   332.501   13.315 0.000000 13.31494 
1 1 1   -5    7    5 o  423.770   15.735  2067.92  152.600   0.0000   0.0000  2067.92  152.600  ?   ?   423.770   15.735 0.000000 15.73549 
1 1 1   -5    7    6 o  1065.80   24.635 13112.03  601.916 12891.50  851.602 13332.18  850.874  1052.35   35.350  1070.49   34.718 -18.14453 49.54803 
1 1 1   -5    7    7 o  701.762   16.763  5660.16  269.680  5596.76  381.185  5723.69  381.585  696.441   23.911  704.350   23.666 -7.909119 33.64227 
1 1 1   -5    7    8 o  496.098   17.851  2831.85  202.681   0.0000   0.0000  2831.85  202.681  ?   ?   496.098   17.851 0.000000 17.85067 
1 1 1   -5    7    9 o  371.208   14.474  1584.10  122.936   0.0000   0.0000  1584.10  122.936  ?   ?   371.208   14.474 0.000000 14.47421 
1 1 1   -5    7   10 o  1489.29   48.454 25821.67  1652.06   0.0000   0.0000 25821.67  1652.06  ?   ?   1489.29   48.454 0.000000 48.45357 
1 1 1   -5    7   11 o  286.704   12.505  944.893   81.993   0.0000   0.0000  944.893   81.993  ?   ?   286.704   12.505 0.000000 12.50509 
1 1 1   -5    7   12 o  676.831   23.107  5275.36  358.008   0.0000   0.0000  5275.36  358.008  ?   ?   676.831   23.107 0.000000 23.10735 
1 1 1   -5    7   13 o  704.808   16.820  5705.46  271.759  5809.88  383.152  5599.75  385.508  710.151   23.568  697.085   24.160 13.06549 33.75179 
1 1 1   -5    7   14 o  548.822   10.952  3455.81  137.794  4026.22  238.521  3170.08  168.814  591.679   17.605  525.297   14.031 66.38196 22.51207 
1 1 1   -5    7   15 o  717.763   17.075  5921.23  280.956   0.0000   0.0000  5921.23  280.956  ?   ?   717.763   17.075 0.000000 17.07490 
1 1 1   -5    7   16 o  194.356   7.2534  433.835   32.261   0.0000   0.0000  433.835   32.261  ?   ?   194.356   7.2534 0.000000 7.253358 
1 1 1   -5    7   17 o  272.779   8.1946  854.456   51.185   0.0000   0.0000  854.456   51.185  ?   ?   272.779   8.1946 0.000000 8.194627 
1 1 1   -5    7   18 o  254.444   8.0599  743.694   46.954   0.0000   0.0000  743.694   46.954  ?   ?   254.444   8.0599 0.000000 8.059921 
1 1 1   -5    7   19 o  355.734   13.436  1458.42  109.376   0.0000   0.0000  1458.42  109.376  ?   ?   355.734   13.436 0.000000 13.43632 
1 1 1   -5    7   20 o   66.377   8.2372   51.368   12.265   0.0000   0.0000   51.368   12.265  ?   ?    66.377   8.2372 0.000000 8.237182 
1 1 1   -5    7   21 f  478.456   12.404  2638.74  135.939   0.0000   0.0000  2638.74  135.939  ?   ?   478.456   12.404 0.000000 12.40424 
1 1 1   -5    7   22 o  232.238   7.6617  620.253   40.734   0.0000   0.0000  620.253   40.734  ?   ?   232.238   7.6617 0.000000 7.661667 
1 1 1   -5    7   23 o  432.311   11.356  2155.55  112.444   0.0000   0.0000  2155.55  112.444  ?   ?   432.311   11.356 0.000000 11.35580 
1 1 1   -5    7   24 o  457.386   12.019  2416.70  125.916   0.0000   0.0000  2416.70  125.916  ?   ?   457.386   12.019 0.000000 12.01917 
1 1 1   -5    7   25 o   53.526   11.907   34.396   14.233   0.0000   0.0000   34.396   14.233  ?   ?    53.526   11.907 0.000000 11.90684 
1 1 1   -5    7   26 o  257.442   8.3798  763.954   49.389   0.0000   0.0000  763.954   49.389  ?   ?   257.442   8.3798 0.000000 8.379800 
1 1 1   -5    7   27 o   71.447   6.6095   59.193   10.703   0.0000   0.0000   59.193   10.703  ?   ?    71.447   6.6095 0.000000 6.609466 
1 1 1   -5    7   28 f  321.948   14.231  1209.35  104.770   0.0000   0.0000  1209.35  104.770  ?   ?   321.948   14.231 0.000000 14.23073 
1 1 1   -5    7   29 o  205.364   11.975  491.124   56.134   0.0000   0.0000  491.124   56.134  ?   ?   205.364   11.975 0.000000 11.97535 
1 1 1   -5    7   30 o  200.375   12.013  468.551   54.930   0.0000   0.0000  468.551   54.930  ?   ?   200.375   12.013 0.000000 12.01341 
1 1 1   -5    7   31 o  182.208   7.4587  383.588   31.089   0.0000   0.0000  383.588   31.089  ?   ?   182.208   7.4587 0.000000 7.458658 
1 1 1   -5    7   32 o  204.841   7.7120  485.601   36.150   0.0000   0.0000  485.601   36.150  ?   ?   204.841   7.7120 0.000000 7.712042 
1 1 1   -5    7   33 o  100.370   7.1967  117.094   16.449   0.0000   0.0000  117.094   16.449  ?   ?   100.370   7.1967 0.000000 7.196698 
1 1 1   -5    7   34 o  179.689   7.5547  375.403   31.050   0.0000   0.0000  375.403   31.050  ?   ?   179.689   7.5547 0.000000 7.554680 
1 1 1   -5    7   35 o   83.249   8.7229   81.909   16.400   0.0000   0.0000   81.909   16.400  ?   ?    83.249   8.7229 0.000000 8.722871 
1 1 1   -5    7   36 o  101.183   8.6841  121.107   19.949   0.0000   0.0000  121.107   19.949  ?   ?   101.183   8.6841 0.000000 8.684058 
1 1 1   -5    7   37 o  111.868   7.2560  147.007   18.508   0.0000   0.0000  147.007   18.508  ?   ?   111.868   7.2560 0.000000 7.256007 
1 1 1   -5    7   38 f   45.741   8.8639   25.636   8.9590   0.0000   0.0000   25.636   8.9590  ?   ?    45.741   8.8639 0.000000 8.863929 
1 1 1   -5    7   39 f   59.655   8.4059   43.119   11.177   0.0000   0.0000   43.119   11.177  ?   ?    59.655   8.4059 0.000000 8.405862 
1 1 1   -5    7   40 o   33.802   10.540   14.095   9.0483   0.0000   0.0000   14.095   9.0483  ?   ?    33.802   10.540 0.000000 10.53951 
1 1 1   -5    7   41 o   54.054   9.7104   36.568   11.591   0.0000   0.0000   36.568   11.591  ?   ?    54.054   9.7104 0.000000 9.710393 
1 1 1   -5    7   42 o  111.615   7.7399  150.446   19.682   0.0000   0.0000  150.446   19.682  ?   ?   111.615   7.7399 0.000000 7.739934 
1 1 1   -5    8    2 o  814.300   27.130  7687.95  505.736   0.0000   0.0000  7687.95  505.736  ?   ?   814.300   27.130 0.000000 27.12981 
1 1 1   -5    8    4 o  177.113   9.8347  361.110   39.774   0.0000   0.0000  361.110   39.774  ?   ?   177.113   9.8347 0.000000 9.834656 
1 1 1   -5    8    5 o  146.807   9.4446  248.309   31.617   0.0000   0.0000  248.309   31.617  ?   ?   146.807   9.4446 0.000000 9.444641 
1 1 1   -5    8    6 o  1316.53   43.094 20243.75  1298.85   0.0000   0.0000 20243.75  1298.85  ?   ?   1316.53   43.094 0.000000 43.09368 
1 1 1   -5    8    7 o  865.436   28.723  8651.77  569.064   0.0000   0.0000  8651.77  569.064  ?   ?   865.436   28.723 0.000000 28.72297 
1 1 1   -5    8    8 o  244.583   11.482  687.819   64.201   0.0000   0.0000  687.819   64.201  ?   ?   244.583   11.482 0.000000 11.48236 
1 1 1   -5    8    9 o  1135.32   37.149 14918.38  965.565   0.0000   0.0000 14918.38  965.565  ?   ?   1135.32   37.149 0.000000 37.14921 
1 1 1   -5    8   10 o  606.653   21.015  4234.94  291.815   0.0000   0.0000  4234.94  291.815  ?   ?   606.653   21.015 0.000000 21.01472 
1 1 1   -5    8   11 o  1399.91   45.583 22784.88  1460.90   0.0000   0.0000 22784.88  1460.90  ?   ?   1399.91   45.583 0.000000 45.58289 
1 1 1   -5    8   12 f  450.690   16.645  2335.83  171.681   0.0000   0.0000  2335.83  171.681  ?   ?   450.690   16.645 0.000000 16.64537 
1 1 1   -5    8   13 o  391.068   15.119  1758.62  135.283   0.0000   0.0000  1758.62  135.283  ?   ?   391.068   15.119 0.000000 15.11860 
1 1 1   -5    8   14 o  440.408   11.497  2227.26  115.976  2201.16  162.723  2254.22  165.339  437.418   16.256  442.659   16.321 -5.240723 23.03544 
1 1 1   -5    8   15 f  333.978   9.3589  1280.65   71.583   0.0000   0.0000  1280.65   71.583  ?   ?   333.978   9.3589 0.000000 9.358858 
1 1 1   -5    8   16 o  297.810   8.7401  1018.44   59.606   0.0000   0.0000  1018.44   59.606  ?   ?   297.810   8.7401 0.000000 8.740127 
1 1 1   -5    8   17 o  659.539   16.218  5006.80  245.202   0.0000   0.0000  5006.80  245.202  ?   ?   659.539   16.218 0.000000 16.21753 
1 1 1   -5    8   18 o  359.639   9.9920  1486.62   82.300   0.0000   0.0000  1486.62   82.300  ?   ?   359.639   9.9920 0.000000 9.992047 
1 1 1   -5    8   19 o  457.188   11.724  2405.48  122.776   0.0000   0.0000  2405.48  122.776  ?   ?   457.188   11.724 0.000000 11.72406 
1 1 1   -5    8   20 f  502.758   17.604  2927.14  202.583   0.0000   0.0000  2927.14  202.583  ?   ?   502.758   17.604 0.000000 17.60418 
1 1 1   -5    8   21 o  502.553   17.631  2929.43  202.813   0.0000   0.0000  2929.43  202.813  ?   ?   502.553   17.631 0.000000 17.63146 
1 1 1   -5    8   22 o  262.375   11.101  794.318   66.618   0.0000   0.0000  794.318   66.618  ?   ?   262.375   11.101 0.000000 11.10084 
1 1 1   -5    8   23 f  394.210   10.609  1791.53   95.786   0.0000   0.0000  1791.53   95.786  ?   ?   394.210   10.609 0.000000 10.60889 
1 1 1   -5    8   24 o  209.887   7.5151  507.077   36.101   0.0000   0.0000  507.077   36.101  ?   ?   209.887   7.5151 0.000000 7.515084 
1 1 1   -5    8   25 o  365.967   13.801  1554.80  115.578   0.0000   0.0000  1554.80  115.578  ?   ?   365.967   13.801 0.000000 13.80112 
1 1 1   -5    8   26 o  173.249   7.0696  345.769   28.019   0.0000   0.0000  345.769   28.019  ?   ?   173.249   7.0696 0.000000 7.069576 
1 1 1   -5    8   27 o  134.625   6.8089  208.985   20.945   0.0000   0.0000  208.985   20.945  ?   ?   134.625   6.8089 0.000000 6.808885 
1 1 1   -5    8   28 o   87.729   6.5780   89.018   13.133   0.0000   0.0000   89.018   13.133  ?   ?    87.729   6.5780 0.000000 6.578042 
1 1 1   -5    8   29 o  303.734   9.3298  1066.85   64.886   0.0000   0.0000  1066.85   64.886  ?   ?   303.734   9.3298 0.000000 9.329773 
1 1 1   -5    8   30 o   75.666   7.2061   66.566   12.349   0.0000   0.0000   66.566   12.349  ?   ?    75.666   7.2061 0.000000 7.206112 
1 1 1   -5    8   31 o  209.820   12.553  516.015   60.104   0.0000   0.0000  516.015   60.104  ?   ?   209.820   12.553 0.000000 12.55295 
1 1 1   -5    8   32 o   61.774   15.118   46.945   21.231   0.0000   0.0000   46.945   21.231  ?   ?    61.774   15.118 0.000000 15.11758 
1 1 1   -5    8   33 o   16.241   7.2702  -2.4384   5.5681   0.0000   0.0000  -2.4384   5.5681  ?   ?    16.241   7.2702 0.000000 7.270191 
1 1 1   -5    8   34 o   25.884   9.0230   7.0305   6.5730   0.0000   0.0000   7.0305   6.5730  ?   ?    25.884   9.0230 0.000000 9.023027 
1 1 1   -5    8   35 o  112.853   7.1387  148.677   18.374   0.0000   0.0000  148.677   18.374  ?   ?   112.853   7.1387 0.000000 7.138675 
1 1 1   -5    8   36 f  127.140   8.8361  191.121   25.594   0.0000   0.0000  191.121   25.594  ?   ?   127.140   8.8361 0.000000 8.836124 
1 1 1   -5    8   37 o   26.339   9.4591   7.1232   7.2683   0.0000   0.0000   7.1232   7.2683  ?   ?    26.339   9.4591 0.000000 9.459091 
1 1 1   -5    8   38 o   55.225   8.3780   36.882   10.274   0.0000   0.0000   36.882   10.274  ?   ?    55.225   8.3780 0.000000 8.377954 
1 1 1   -5    8   39 o   93.949   7.7061  105.227   16.451   0.0000   0.0000  105.227   16.451  ?   ?    93.949   7.7061 0.000000 7.706060 
1 1 1   -5    8   40 o   68.774   8.5846   57.474   13.241   0.0000   0.0000   57.474   13.241  ?   ?    68.774   8.5846 0.000000 8.584618 
1 1 1   -5    8   41 o   76.792   8.1841   71.508   14.186   0.0000   0.0000   71.508   14.186  ?   ?    76.792   8.1841 0.000000 8.184135 
1 1 1   -5    9    1 o  1103.60   25.320 14083.65  640.574 14571.74  906.948 13597.80  904.872  1117.34   35.453  1078.66   36.647 38.68701 50.98895 
1 1 1   -5    9    2 o  294.507   8.5880  995.988   57.919  999.074   82.744  993.024   81.101  294.682   12.275  293.806   12.067 0.8766479 17.21321 
1 1 1   -5    9    3 o  417.856   15.359  2009.78  146.874   0.0000   0.0000  2009.78  146.874  ?   ?   417.856   15.359 0.000000 15.35888 
1 1 1   -5    9    4 o  341.946   13.398  1344.91  104.820   0.0000   0.0000  1344.91  104.820  ?   ?   341.946   13.398 0.000000 13.39772 
1 1 1   -5    9    5 o  917.111   30.275  9733.80  635.640   0.0000   0.0000  9733.80  635.640  ?   ?   917.111   30.275 0.000000 30.27510 
1 1 1   -5    9    6 o  793.322   26.456  7262.14  480.463   0.0000   0.0000  7262.14  480.463  ?   ?   793.322   26.456 0.000000 26.45572 
1 1 1   -5    9    7 o  1070.87   35.066 13270.63  859.666   0.0000   0.0000 13270.63  859.666  ?   ?   1070.87   35.066 0.000000 35.06553 
1 1 1   -5    9    8 o  1125.88   36.784 14669.16  948.120   0.0000   0.0000 14669.16  948.120  ?   ?   1125.88   36.784 0.000000 36.78374 
1 1 1   -5    9    9 o  870.881   28.875  8747.32  575.681   0.0000   0.0000  8747.32  575.681  ?   ?   870.881   28.875 0.000000 28.87519 
1 1 1   -5    9   10 o  974.727   32.126 10972.88  716.883   0.0000   0.0000 10972.88  716.883  ?   ?   974.727   32.126 0.000000 32.12627 
1 1 1   -5    9   11 o  667.628   22.841  5132.92  349.059   0.0000   0.0000  5132.92  349.059  ?   ?   667.628   22.841 0.000000 22.84051 
1 1 1   -5    9   12 o  776.688   26.101  6956.87  464.073   0.0000   0.0000  6956.87  464.073  ?   ?   776.688   26.101 0.000000 26.10101 
1 1 1   -5    9   13 o  725.456   24.574  6069.32  408.095   0.0000   0.0000  6069.32  408.095  ?   ?   725.456   24.574 0.000000 24.57414 
1 1 1   -5    9   15 o  582.275   14.355  3895.36  191.614  4040.29  269.576  3747.36  272.413  592.039   19.891  569.982   20.883 22.05682 28.84016 
1 1 1   -5    9   16 o  631.538   21.939  4608.43  317.136   0.0000   0.0000  4608.43  317.136  ?   ?   631.538   21.939 0.000000 21.93852 
1 1 1   -5    9   17 o  258.757   8.1703  769.142   48.404   0.0000   0.0000  769.142   48.404  ?   ?   258.757   8.1703 0.000000 8.170331 
1 1 1   -5    9   18 o  434.373   11.612  2170.73  115.527   0.0000   0.0000  2170.73  115.527  ?   ?   434.373   11.612 0.000000 11.61215 
1 1 1   -5    9   19 o  257.464   8.3124  762.006   48.997   0.0000   0.0000  762.006   48.997  ?   ?   257.464   8.3124 0.000000 8.312392 
1 1 1   -5    9   20 o  220.162   7.6972  557.309   38.789   0.0000   0.0000  557.309   38.789  ?   ?   220.162   7.6972 0.000000 7.697206 
1 1 1   -5    9   21 o  120.186   6.4581  166.299   17.728   0.0000   0.0000  166.299   17.728  ?   ?   120.186   6.4581 0.000000 6.458074 
1 1 1   -5    9   22 o  176.233   9.2581  358.243   37.272   0.0000   0.0000  358.243   37.272  ?   ?   176.233   9.2581 0.000000 9.258065 
1 1 1   -5    9   23 o  434.058   15.683  2187.62  155.799   0.0000   0.0000  2187.62  155.799  ?   ?   434.058   15.683 0.000000 15.68309 
1 1 1   -5    9   25 o  102.047   6.4912  120.158   15.107   0.0000   0.0000  120.158   15.107  ?   ?   102.047   6.4912 0.000000 6.491248 
1 1 1   -5    9   26 o  222.371   7.7518  569.847   39.456   0.0000   0.0000  569.847   39.456  ?   ?   222.371   7.7518 0.000000 7.751764 
1 1 1   -5    9   27 o  305.683   9.3689  1079.19   65.576   0.0000   0.0000  1079.19   65.576  ?   ?   305.683   9.3689 0.000000 9.368855 
1 1 1   -5    9   28 o   63.984   6.6166   47.595   9.5653   0.0000   0.0000   47.595   9.5653  ?   ?    63.984   6.6166 0.000000 6.616588 
1 1 1   -5    9   29 o   23.240   8.9637   4.0602   6.7575   0.0000   0.0000   4.0602   6.7575  ?   ?    23.240   8.9637 0.000000 8.963694 
1 1 1   -5    9   30 o  180.517   7.3750  376.301   30.455   0.0000   0.0000  376.301   30.455  ?   ?   180.517   7.3750 0.000000 7.375018 
1 1 1   -5    9   31 o   64.560   7.4423   48.739   10.813   0.0000   0.0000   48.739   10.813  ?   ?    64.560   7.4423 0.000000 7.442337 
1 1 1   -5    9   32 o  114.577   12.058  155.508   31.198   0.0000   0.0000  155.508   31.198  ?   ?   114.577   12.058 0.000000 12.05811 
1 1 1   -5    9   33 o   89.624   12.807   96.790   25.566   0.0000   0.0000   96.790   25.566  ?   ?    89.624   12.807 0.000000 12.80697 
1 1 1   -5    9   35 o  208.928   8.0376  510.860   38.425   0.0000   0.0000  510.860   38.425  ?   ?   208.928   8.0376 0.000000 8.037588 
1 1 1   -5    9   36 o   33.784   9.1415   13.932   7.2506   0.0000   0.0000   13.932   7.2506  ?   ?    33.784   9.1415 0.000000 9.141544 
1 1 1   -5    9   37 o  126.195   7.1923  187.161   20.721   0.0000   0.0000  187.161   20.721  ?   ?   126.195   7.1923 0.000000 7.192339 
1 1 1   -5    9   38 o   29.919   10.858   9.3893   9.6071   0.0000   0.0000   9.3893   9.6071  ?   ?    29.919   10.858 0.000000 10.85759 
1 1 1   -5    9   39 o   54.849   10.709   37.832   12.982   0.0000   0.0000   37.832   12.982  ?   ?    54.849   10.709 0.000000 10.70888 
1 1 1   -5    9   40 o   57.009   9.0401   39.994   11.421   0.0000   0.0000   39.994   11.421  ?   ?    57.009   9.0401 0.000000 9.040088 
1 1 1   -5   10    1 o  567.880   13.648  3704.83  177.677  4099.12  252.529  3318.28  250.036  596.487   18.490  536.311   20.374 60.17535 27.51325 
1 1 1   -5   10    2 o  478.825   16.901  2639.73  185.233   0.0000   0.0000  2639.73  185.233  ?   ?   478.825   16.901 0.000000 16.90148 
1 1 1   -5   10    3 f  444.783   11.379  2272.01  115.930  2223.58  165.105  2319.11  162.818  439.548   16.414  448.966   15.844 -9.417297 22.81365 
1 1 1   -5   10    4 o  819.688   27.165  7759.63  509.750   0.0000   0.0000  7759.63  509.750  ?   ?   819.688   27.165 0.000000 27.16504 
1 1 1   -5   10    5 o  860.656   28.447  8552.21  560.494   0.0000   0.0000  8552.21  560.494  ?   ?   860.656   28.447 0.000000 28.44719 
1 1 1   -5   10    6 o  585.130   20.168  3939.92  270.128   0.0000   0.0000  3939.92  270.128  ?   ?   585.130   20.168 0.000000 20.16826 
1 1 1   -5   10    7 o  135.555   9.2224  211.707   28.488   0.0000   0.0000  211.707   28.488  ?   ?   135.555   9.2224 0.000000 9.222383 
1 1 1   -5   10    8 o  859.634   28.469  8521.58  560.258   0.0000   0.0000  8521.58  560.258  ?   ?   859.634   28.469 0.000000 28.46915 
1 1 1   -5   10    9 o  630.749   21.611  4578.90  312.026   0.0000   0.0000  4578.90  312.026  ?   ?   630.749   21.611 0.000000 21.61113 
1 1 1   -5   10   10 o  398.027   15.097  1821.27  137.499   0.0000   0.0000  1821.27  137.499  ?   ?   398.027   15.097 0.000000 15.09650 
1 1 1   -5   10   11 o  259.748   11.821  775.722   70.203   0.0000   0.0000  775.722   70.203  ?   ?   259.748   11.821 0.000000 11.82080 
1 1 1   -5   10   12 o  624.878   21.596  4497.66  308.898   0.0000   0.0000  4497.66  308.898  ?   ?   624.878   21.596 0.000000 21.59604 
1 1 1   -5   10   13 o  468.463   17.198  2525.67  184.385   0.0000   0.0000  2525.67  184.385  ?   ?   468.463   17.198 0.000000 17.19844 
1 1 1   -5   10   14 o  331.812   13.644  1266.64  103.566   0.0000   0.0000  1266.64  103.566  ?   ?   331.812   13.644 0.000000 13.64442 
1 1 1   -5   10   15 o  362.976   14.430  1516.67  119.834   0.0000   0.0000  1516.67  119.834  ?   ?   362.976   14.430 0.000000 14.43009 
1 1 1   -5   10   16 f  575.764   20.297  3830.31  267.482   0.0000   0.0000  3830.31  267.482  ?   ?   575.764   20.297 0.000000 20.29693 
1 1 1   -5   10   17 f  282.277   12.615  918.102   81.428   0.0000   0.0000  918.102   81.428  ?   ?   282.277   12.615 0.000000 12.61524 
1 1 1   -5   10   18 o  196.576   7.2563  444.103   32.644   0.0000   0.0000  444.103   32.644  ?   ?   196.576   7.2563 0.000000 7.256330 
1 1 1   -5   10   19 o  326.521   9.3145  1226.17   69.651   0.0000   0.0000  1226.17   69.651  ?   ?   326.521   9.3145 0.000000 9.314489 
1 1 1   -5   10   20 o  395.990   10.573  1805.53   95.896   0.0000   0.0000  1805.53   95.896  ?   ?   395.990   10.573 0.000000 10.57313 
1 1 1   -5   10   21 o  396.782   10.843  1814.20   98.534   0.0000   0.0000  1814.20   98.534  ?   ?   396.782   10.843 0.000000 10.84276 
1 1 1   -5   10   22 o  221.736   7.7990  565.768   39.582   0.0000   0.0000  565.768   39.582  ?   ?   221.736   7.7990 0.000000 7.798951 
1 1 1   -5   10   24 o  207.035   9.8541  495.185   46.635   0.0000   0.0000  495.185   46.635  ?   ?   207.035   9.8541 0.000000 9.854074 
1 1 1   -5   10   25 o  454.744   16.358  2414.76  170.245   0.0000   0.0000  2414.76  170.245  ?   ?   454.744   16.358 0.000000 16.35753 
1 1 1   -5   10   26 o  256.800   8.3285  760.463   48.965   0.0000   0.0000  760.463   48.965  ?   ?   256.800   8.3285 0.000000 8.328474 
1 1 1   -5   10   27 o  200.970   11.736  469.459   53.834   0.0000   0.0000  469.459   53.834  ?   ?   200.970   11.736 0.000000 11.73604 
1 1 1   -5   10   28 o  326.413   9.5840  1232.11   71.638   0.0000   0.0000  1232.11   71.638  ?   ?   326.413   9.5840 0.000000 9.583965 
1 1 1   -5   10   29 o  178.990   7.4236  369.859   30.395   0.0000   0.0000  369.859   30.395  ?   ?   178.990   7.4236 0.000000 7.423567 
1 1 1   -5   10   30 o   20.822   8.0732   3.1572   5.5027   0.0000   0.0000   3.1572   5.5027  ?   ?    20.822   8.0732 0.000000 8.073246 
1 1 1   -5   10   31 o  113.808   6.8791  149.964   17.864   0.0000   0.0000  149.964   17.864  ?   ?   113.808   6.8791 0.000000 6.879100 
1 1 1   -5   10   32 o   44.842   8.3825   24.057   8.3002   0.0000   0.0000   24.057   8.3002  ?   ?    44.842   8.3825 0.000000 8.382483 
1 1 1   -5   10   33 o   97.919   6.8587  111.551   15.299   0.0000   0.0000  111.551   15.299  ?   ?    97.919   6.8587 0.000000 6.858668 
1 1 1   -5   10   34 o   43.200   14.013   22.085   15.864   0.0000   0.0000   22.085   15.864  ?   ?    43.200   14.013 0.000000 14.01284 
1 1 1   -5   10   35 o   42.515   14.023   21.459   15.857   0.0000   0.0000   21.459   15.857  ?   ?    42.515   14.023 0.000000 14.02287 
1 1 1   -5   10   36 o  175.502   12.770  376.491   51.024   0.0000   0.0000  376.491   51.024  ?   ?   175.502   12.770 0.000000 12.76955 
1 1 1   -5   10   37 o   32.778   9.8775   13.033   8.0333   0.0000   0.0000   13.033   8.0333  ?   ?    32.778   9.8775 0.000000 9.877539 
1 1 1   -5   10   38 o   52.639   8.9670   33.913   10.433   0.0000   0.0000   33.913   10.433  ?   ?    52.639   8.9670 0.000000 8.967038 
1 1 1   -5   10   39 o   71.615   15.680   69.240   25.026   0.0000   0.0000   69.240   25.026  ?   ?    71.615   15.680 0.000000 15.67952 
1 1 1   -5   10   40 o   44.832   11.557   25.968   11.953   0.0000   0.0000   25.968   11.953  ?   ?    44.832   11.557 0.000000 11.55663 
1 1 1   -5   11    1 o  626.397   21.145  4522.44  303.206   0.0000   0.0000  4522.44  303.206  ?   ?   626.397   21.145 0.000000 21.14517 
1 1 1   -5   11    2 o  221.935   7.2877  565.449   37.027  607.674   53.487  526.591   51.310  229.919   10.173  213.977   10.492 15.94206 14.61416 
1 1 1   -5   11    3 o  539.345   13.163  3338.94  162.752  3441.08  231.653  3239.38  228.708  546.851   18.505  530.525   18.835 16.32562 26.40461 
1 1 1   -5   11    4 o  367.100   9.8557  1546.87   82.867  1583.64  118.551  1511.75  115.876  371.178   13.957  362.642   13.965 8.535858 19.74376 
1 1 1   -5   11    5 o  666.529   15.893  5100.67  242.841  5045.38  344.774  5155.10  342.101  661.945   22.754  669.167   22.332 -7.222656 31.88213 
1 1 1   -5   11    6 o  448.323   16.196  2310.59  166.183   0.0000   0.0000  2310.59  166.183  ?   ?   448.323   16.196 0.000000 16.19607 
1 1 1   -5   11    7 o  762.972   25.449  6706.38  444.492   0.0000   0.0000  6706.38  444.492  ?   ?   762.972   25.449 0.000000 25.44862 
1 1 1   -5   11    8 o  362.103   13.993  1507.01  115.936   0.0000   0.0000  1507.01  115.936  ?   ?   362.103   13.993 0.000000 13.99283 
1 1 1   -5   11    9 o  894.429   29.542  9232.99  604.907   0.0000   0.0000  9232.99  604.907  ?   ?   894.429   29.542 0.000000 29.54198 
1 1 1   -5   11   10 o  695.856   23.543  5578.54  375.019   0.0000   0.0000  5578.54  375.019  ?   ?   695.856   23.543 0.000000 23.54295 
1 1 1   -5   11   11 o  485.438   17.475  2711.04  194.148   0.0000   0.0000  2711.04  194.148  ?   ?   485.438   17.475 0.000000 17.47470 
1 1 1   -5   11   12 o  434.144   16.104  2168.38  160.001   0.0000   0.0000  2168.38  160.001  ?   ?   434.144   16.104 0.000000 16.10430 
1 1 1   -5   11   13 o  161.111   10.058  298.991   36.964   0.0000   0.0000  298.991   36.964  ?   ?   161.111   10.058 0.000000 10.05819 
1 1 1   -5   11   14 o  116.810   9.6456  157.642   25.599   0.0000   0.0000  157.642   25.599  ?   ?   116.810   9.6456 0.000000 9.645602 
1 1 1   -5   11   15 o  897.816   30.062  9378.81  617.853   0.0000   0.0000  9378.81  617.853  ?   ?   897.816   30.062 0.000000 30.06156 
1 1 1   -5   11   16 f  526.303   18.913  3200.76  227.819   0.0000   0.0000  3200.76  227.819  ?   ?   526.303   18.913 0.000000 18.91306 
1 1 1   -5   11   17 o  867.343   29.299  8803.91  581.722   0.0000   0.0000  8803.91  581.722  ?   ?   867.343   29.299 0.000000 29.29875 
1 1 1   -5   11   18 o  148.075   10.158  253.214   34.274   0.0000   0.0000  253.214   34.274  ?   ?   148.075   10.158 0.000000 10.15831 
1 1 1   -5   11   20 o  253.688   8.0943  740.217   47.014   0.0000   0.0000  740.217   47.014  ?   ?   253.688   8.0943 0.000000 8.094311 
1 1 1   -5   11   21 o  139.378   6.5048  223.544   20.727   0.0000   0.0000  223.544   20.727  ?   ?   139.378   6.5048 0.000000 6.504823 
1 1 1   -5   11   23 o  290.446   8.7528  971.848   58.212   0.0000   0.0000  971.848   58.212  ?   ?   290.446   8.7528 0.000000 8.752797 
1 1 1   -5   11   24 o  267.309   8.5528  823.545   52.343   0.0000   0.0000  823.545   52.343  ?   ?   267.309   8.5528 0.000000 8.552806 
1 1 1   -5   11   25 o  271.157   11.349  851.610   70.392   0.0000   0.0000  851.610   70.392  ?   ?   271.157   11.349 0.000000 11.34921 
1 1 1   -5   11   26 o  468.074   16.807  2567.04  180.054   0.0000   0.0000  2567.04  180.054  ?   ?   468.074   16.807 0.000000 16.80720 
1 1 1   -5   11   27 o  362.232   10.085  1517.64   83.668   0.0000   0.0000  1517.64   83.668  ?   ?   362.232   10.085 0.000000 10.08546 
1 1 1   -5   11   28 o  350.609   9.9947  1423.10   80.251   0.0000   0.0000  1423.10   80.251  ?   ?   350.609   9.9947 0.000000 9.994719 
1 1 1   -5   11   29 o  198.376   7.4736  454.303   33.927   0.0000   0.0000  454.303   33.927  ?   ?   198.376   7.4736 0.000000 7.473579 
1 1 1   -5   11   30 o  320.434   9.4683  1190.93   69.476   0.0000   0.0000  1190.93   69.476  ?   ?   320.434   9.4683 0.000000 9.468307 
1 1 1   -5   11   31 o  150.599   7.1893  262.553   24.748   0.0000   0.0000  262.553   24.748  ?   ?   150.599   7.1893 0.000000 7.189256 
1 1 1   -5   11   32 o   53.568   7.8436   33.947   9.3467   0.0000   0.0000   33.947   9.3467  ?   ?    53.568   7.8436 0.000000 7.843622 
1 1 1   -5   11   33 o   91.800   7.2014   98.348   15.034   0.0000   0.0000   98.348   15.034  ?   ?    91.800   7.2014 0.000000 7.201385 
1 1 1   -5   11   34 o   47.922   8.5585   27.630   9.0572   0.0000   0.0000   27.630   9.0572  ?   ?    47.922   8.5585 0.000000 8.558490 
1 1 1   -5   11   35 o   72.271   7.1396   61.463   11.674   0.0000   0.0000   61.463   11.674  ?   ?    72.271   7.1396 0.000000 7.139566 
1 1 1   -5   11   36 o  114.159   12.689  160.518   32.647   0.0000   0.0000  160.518   32.647  ?   ?   114.159   12.689 0.000000 12.68882 
1 1 1   -5   11   37 o   44.219   14.312   24.497   16.553   0.0000   0.0000   24.497   16.553  ?   ?    44.219   14.312 0.000000 14.31159 
1 1 1   -5   11   38 o   35.179   13.815   11.202   16.282   0.0000   0.0000   11.202   16.282  ?   ?    35.179   13.815 0.000000 13.81541 
1 1 1   -5   11   39 o   55.383   8.6209   37.472   10.589   0.0000   0.0000   37.472   10.589  ?   ?    55.383   8.6209 0.000000 8.620932 
1 1 1   -5   12    1 o  550.504   13.326  3478.54  168.172  3548.05  239.322  3410.75  236.367  555.274   18.828  544.395   18.969 10.87848 26.72650 
1 1 1   -5   12    2 o  342.222   9.2978  1344.25   72.876  1371.46  104.507  1318.48  101.677  345.434   13.222  338.693   13.120 6.741058 18.62655 
1 1 1   -5   12    3 f  277.349   8.1985  882.872   52.069  898.280   75.060  868.580   72.292  279.569   11.738  274.915   11.496 4.653442 16.42980 
1 1 1   -5   12    4 o  700.189   16.471  5629.27  264.389  5845.09  375.661  5417.44  372.170  712.530   23.028  685.849   23.706 26.68054 33.05006 
1 1 1   -5   12    5 o  1317.22   29.952 19998.04  904.445 20285.75  1280.83 19711.90  1277.34  1322.39   42.305  1303.35   42.809 19.04297 60.18567 
1 1 1   -5   12    6 o  372.832   10.000  1595.42   85.396  1657.58  122.356  1536.40  119.242  379.786   14.078  365.608   14.254 14.17822 20.03429 
1 1 1   -5   12    7 o  416.461   15.274  1993.63  145.579   0.0000   0.0000  1993.63  145.579  ?   ?   416.461   15.274 0.000000 15.27429 
1 1 1   -5   12    8 o  1558.32   50.658 28343.43  1807.27   0.0000   0.0000 28343.43  1807.27  ?   ?   1558.32   50.658 0.000000 50.65781 
1 1 1   -5   12    9 o  1040.53   34.072 12527.12  811.633   0.0000   0.0000 12527.12  811.633  ?   ?   1040.53   34.072 0.000000 34.07162 
1 1 1   -5   12   10 o  967.304   31.825 10821.77  704.764   0.0000   0.0000 10821.77  704.764  ?   ?   967.304   31.825 0.000000 31.82536 
1 1 1   -5   12   11 o  153.572   9.6205  271.610   33.699   0.0000   0.0000  271.610   33.699  ?   ?   153.572   9.6205 0.000000 9.620457 
1 1 1   -5   12   12 o  513.905   18.274  3041.20  214.946   0.0000   0.0000  3041.20  214.946  ?   ?   513.905   18.274 0.000000 18.27427 
1 1 1   -5   12   13 o  323.143   13.236  1201.43   97.844   0.0000   0.0000  1201.43   97.844  ?   ?   323.143   13.236 0.000000 13.23616 
1 1 1   -5   12   14 o  549.075   19.378  3479.12  243.528   0.0000   0.0000  3479.12  243.528  ?   ?   549.075   19.378 0.000000 19.37758 
1 1 1   -5   12   15 o  355.284   14.155  1454.41  115.061   0.0000   0.0000  1454.41  115.061  ?   ?   355.284   14.155 0.000000 14.15536 
1 1 1   -5   12   16 o  123.478   9.7429  176.210   27.356   0.0000   0.0000  176.210   27.356  ?   ?   123.478   9.7429 0.000000 9.742898 
1 1 1   -5   12   17 o  169.204   10.447  330.344   40.324   0.0000   0.0000  330.344   40.324  ?   ?   169.204   10.447 0.000000 10.44675 
1 1 1   -5   12   18 o  278.890   12.594  897.637   80.313   0.0000   0.0000  897.637   80.313  ?   ?   278.890   12.594 0.000000 12.59433 
1 1 1   -5   12   19 o  331.367   13.837  1269.23  104.879   0.0000   0.0000  1269.23  104.879  ?   ?   331.367   13.837 0.000000 13.83676 
1 1 1   -5   12   20 o  287.342   12.833  954.413   84.323   0.0000   0.0000  954.413   84.323  ?   ?   287.342   12.833 0.000000 12.83343 
1 1 1   -5   12   22 o  295.509   8.8299  1005.85   59.750   0.0000   0.0000  1005.85   59.750  ?   ?   295.509   8.8299 0.000000 8.829852 
1 1 1   -5   12   23 o  169.414   6.9180  330.439   26.811   0.0000   0.0000  330.439   26.811  ?   ?   169.414   6.9180 0.000000 6.918004 
1 1 1   -5   12   24 o  428.198   11.356  2120.68  111.377   0.0000   0.0000  2120.68  111.377  ?   ?   428.198   11.356 0.000000 11.35622 
1 1 1   -5   12   25 o  149.268   6.8154  256.762   23.260   0.0000   0.0000  256.762   23.260  ?   ?   149.268   6.8154 0.000000 6.815352 
1 1 1   -5   12   26 o  449.786   12.189  2346.96  125.570   0.0000   0.0000  2346.96  125.570  ?   ?   449.786   12.189 0.000000 12.18939 
1 1 1   -5   12   27 o  395.030   14.731  1824.35  133.171   0.0000   0.0000  1824.35  133.171  ?   ?   395.030   14.731 0.000000 14.73137 
1 1 1   -5   12   28 o  167.739   9.2903  326.184   35.585   0.0000   0.0000  326.184   35.585  ?   ?   167.739   9.2903 0.000000 9.290286 
1 1 1   -5   12   29 o  313.766   9.3428  1140.25   67.127   0.0000   0.0000  1140.25   67.127  ?   ?   313.766   9.3428 0.000000 9.342785 
1 1 1   -5   12   30 o  155.644   6.9615  280.001   24.776   0.0000   0.0000  280.001   24.776  ?   ?   155.644   6.9615 0.000000 6.961549 
1 1 1   -5   12   31 o  154.703   7.0843  277.149   25.058   0.0000   0.0000  277.149   25.058  ?   ?   154.703   7.0843 0.000000 7.084273 
1 1 1   -5   12   32 o  161.526   7.3187  302.957   27.030   0.0000   0.0000  302.957   27.030  ?   ?   161.526   7.3187 0.000000 7.318734 
1 1 1   -5   12   33 o   23.857   8.8178   5.2664   6.3814   0.0000   0.0000   5.2664   6.3814  ?   ?    23.857   8.8178 0.000000 8.817842 
1 1 1   -5   12   34 o   73.355   7.3383   63.281   12.175   0.0000   0.0000   63.281   12.175  ?   ?    73.355   7.3383 0.000000 7.338335 
1 1 1   -5   12   35 o   83.961   7.1899   82.871   13.706   0.0000   0.0000   82.871   13.706  ?   ?    83.961   7.1899 0.000000 7.189856 
1 1 1   -5   12   36 f   51.470   8.2684   31.958   9.4257   0.0000   0.0000   31.958   9.4257  ?   ?    51.470   8.2684 0.000000 8.268435 
1 1 1   -5   12   37 o   67.816   7.9973   55.069   12.194   0.0000   0.0000   55.069   12.194  ?   ?    67.816   7.9973 0.000000 7.997295 
1 1 1   -5   12   38 o  110.422   7.3095  144.571   18.399   0.0000   0.0000  144.571   18.399  ?   ?   110.422   7.3095 0.000000 7.309529 
1 1 1   -5   13    1 o  887.828   29.218  9095.96  593.869  9095.96  593.869   0.0000   0.0000  887.828   29.218  ?   ?  0.000000 29.21828 
1 1 1   -5   13    2 o  401.557   10.371  1850.77   95.393  1903.71  136.496  1800.23  133.371  406.993   14.654  395.757   14.726 11.23596 20.77471 
1 1 1   -5   13    3 o  657.506   15.615  4962.82  235.365  4928.49  334.663  4996.41  331.078  654.331   22.343  658.878   21.950 -4.547058 31.32132 
1 1 1   -5   13    4 o  624.068   14.825  4470.19  212.093  4710.85  301.897  4235.66  298.031  639.911   20.607  606.647   21.464 33.26422 29.75460 
1 1 1   -5   13    5 o  1661.97   37.746 31945.60  1438.10 31895.43  2035.91 31995.57  2031.66  1652.23   53.823  1654.94   53.622 -2.711304 75.97518 
1 1 1   -5   13    6 o  350.268   9.5199  1408.15   76.371  1485.66  109.741  1335.36  106.348  359.563   13.337  340.843   13.638 18.72009 19.07530 
1 1 1   -5   13    7 o  618.112   14.948  4386.02  211.808  4236.68  301.800  4530.98  297.333  606.592   21.738  627.463   20.699 -20.87042 30.01675 
1 1 1   -5   13    8 o  707.672   23.704  5770.36  384.013   0.0000   0.0000  5770.36  384.013  ?   ?   707.672   23.704 0.000000 23.70434 
1 1 1   -5   13    9 o  732.759   24.510  6190.85  411.150   0.0000   0.0000  6190.85  411.150  ?   ?   732.759   24.510 0.000000 24.51047 
1 1 1   -5   13   10 o  239.547   10.999  659.831   60.239   0.0000   0.0000  659.831   60.239  ?   ?   239.547   10.999 0.000000 10.99886 
1 1 1   -5   13   11 o  313.474   12.778  1130.08   91.635   0.0000   0.0000  1130.08   91.635  ?   ?   313.474   12.778 0.000000 12.77825 
1 1 1   -5   13   12 o  196.014   10.283  442.159   46.044   0.0000   0.0000  442.159   46.044  ?   ?   196.014   10.283 0.000000 10.28267 
1 1 1   -5   13   13 o  561.903   19.651  3643.63  252.735   0.0000   0.0000  3643.63  252.735  ?   ?   561.903   19.651 0.000000 19.65051 
1 1 1   -5   13   14 o  457.626   16.755  2415.56  175.479   0.0000   0.0000  2415.56  175.479  ?   ?   457.626   16.755 0.000000 16.75520 
1 1 1   -5   13   15 o  770.937   26.106  6918.93  460.719   0.0000   0.0000  6918.93  460.719  ?   ?   770.937   26.106 0.000000 26.10630 
1 1 1   -5   13   16 o  332.644   13.567  1276.28  103.243   0.0000   0.0000  1276.28  103.243  ?   ?   332.644   13.567 0.000000 13.56731 
1 1 1   -5   13   17 o  333.561   13.120  1283.71  100.130   0.0000   0.0000  1283.71  100.130  ?   ?   333.561   13.120 0.000000 13.12004 
1 1 1   -5   13   18 o  375.323   9.9959  1621.24   85.929   0.0000   0.0000  1621.24   85.929  ?   ?   375.323   9.9959 0.000000 9.995911 
1 1 1   -5   13   19 o  213.794   11.247  527.877   54.930   0.0000   0.0000  527.877   54.930  ?   ?   213.794   11.247 0.000000 11.24725 
1 1 1   -5   13   22 o  259.507   12.345  780.110   73.231   0.0000   0.0000  780.110   73.231  ?   ?   259.507   12.345 0.000000 12.34503 
1 1 1   -5   13   23 o  189.261   11.047  415.047   47.719   0.0000   0.0000  415.047   47.719  ?   ?   189.261   11.047 0.000000 11.04655 
1 1 1   -5   13   24 o  201.145   7.3443  466.068   33.809   0.0000   0.0000  466.068   33.809  ?   ?   201.145   7.3443 0.000000 7.344328 
1 1 1   -5   13   25 o  372.745   10.435  1606.55   89.079   0.0000   0.0000  1606.55   89.079  ?   ?   372.745   10.435 0.000000 10.43495 
1 1 1   -5   13   26 o  442.895   11.814  2275.37  119.843   0.0000   0.0000  2275.37  119.843  ?   ?   442.895   11.814 0.000000 11.81407 
1 1 1   -5   13   27 o  217.667   7.9136  546.878   39.422   0.0000   0.0000  546.878   39.422  ?   ?   217.667   7.9136 0.000000 7.913598 
1 1 1   -5   13   28 o   36.366   8.0158   15.850   6.5022   0.0000   0.0000   15.850   6.5022  ?   ?    36.366   8.0158 0.000000 8.015768 
1 1 1   -5   13   29 o   71.574   8.3770   60.003   13.485   0.0000   0.0000   60.003   13.485  ?   ?    71.574   8.3770 0.000000 8.376965 
1 1 1   -5   13   30 o  232.951   10.552  633.334   56.205   0.0000   0.0000  633.334   56.205  ?   ?   232.951   10.552 0.000000 10.55215 
1 1 1   -5   13   31 o  175.889   9.4393  361.318   37.921   0.0000   0.0000  361.318   37.921  ?   ?   175.889   9.4393 0.000000 9.439262 
1 1 1   -5   13   32 o   58.740   13.187   42.611   17.321   0.0000   0.0000   42.611   17.321  ?   ?    58.740   13.187 0.000000 13.18694 
1 1 1   -5   13   33 o   77.112   6.9949   69.608   12.231   0.0000   0.0000   69.608   12.231  ?   ?    77.112   6.9949 0.000000 6.994909 
1 1 1   -5   13   34 o   63.690   7.3874   47.917   10.586   0.0000   0.0000   47.917   10.586  ?   ?    63.690   7.3874 0.000000 7.387421 
1 1 1   -5   13   35 o   72.191   7.1427   61.455   11.666   0.0000   0.0000   61.455   11.666  ?   ?    72.191   7.1427 0.000000 7.142685 
1 1 1   -5   13   36 o   81.665   7.0816   78.721   13.127   0.0000   0.0000   78.721   13.127  ?   ?    81.665   7.0816 0.000000 7.081582 
1 1 1   -5   13   37 o  124.137   7.0714  181.810   20.041   0.0000   0.0000  181.810   20.041  ?   ?   124.137   7.0714 0.000000 7.071449 
1 1 1   -5   14    1 o  430.419   15.605  2129.55  153.725  2129.55  153.725   0.0000   0.0000  430.419   15.605  ?   ?  0.000000 15.60535 
1 1 1   -5   14    2 o  803.196   26.628  7435.58  489.626  7435.58  489.626   0.0000   0.0000  803.196   26.628  ?   ?  0.000000 26.62834 
1 1 1   -5   14    3 o  346.400   9.3556  1377.16   74.225  1405.83  106.733  1350.31  103.292  349.761   13.336  342.785   13.169 6.975769 18.74221 
1 1 1   -5   14    4 o  941.436   21.562 10189.90  465.359 10619.68  660.247  9765.63  656.007  959.251   30.062  919.595   31.163 39.65643 43.29940 
1 1 1   -5   14    5 o  413.374   10.583  1961.42  100.209  2142.90  143.785  1790.02  139.736  431.826   14.545  394.556   15.479 37.26987 21.24077 
1 1 1   -5   14    6 o  465.250   11.697  2485.08  124.656  2547.28  178.439  2425.78  174.219  470.664   16.564  459.287   16.574 11.37735 23.43177 
1 1 1   -5   14    7 o  307.194   8.7307  1083.16   61.422  1183.86   88.919  991.269   84.945  320.971   12.106  293.627   12.649 27.34418 17.50880 
1 1 1   -5   14    8 o  529.892   13.057  3222.97  158.605  3281.02  227.006  3167.61  221.691  533.938   18.574  524.631   18.462 9.307739 26.18843 
1 1 1   -5   14    9 o  423.311   10.965  2057.59  106.315  2156.31  152.864  1965.10  147.959  432.985   15.425  413.296   15.645 19.68890 21.97020 
1 1 1   -5   14   10 o  228.452   10.592  600.193   55.319   0.0000   0.0000  600.193   55.319  ?   ?   228.452   10.592 0.000000 10.59162 
1 1 1   -5   14   11 o  199.076   10.085  455.984   45.873   0.0000   0.0000  455.984   45.873  ?   ?   199.076   10.085 0.000000 10.08462 
1 1 1   -5   14   12 o  976.054   32.274 11096.39  721.154   0.0000   0.0000 11096.39  721.154  ?   ?   976.054   32.274 0.000000 32.27398 
1 1 1   -5   14   13 o  608.129   20.971  4276.67  291.917   0.0000   0.0000  4276.67  291.917  ?   ?   608.129   20.971 0.000000 20.97080 
1 1 1   -5   14   14 f  1036.09   34.525 12624.30  818.881   0.0000   0.0000 12624.30  818.881  ?   ?   1036.09   34.525 0.000000 34.52465 
1 1 1   -5   14   15 o  492.789   17.738  2808.60  200.057   0.0000   0.0000  2808.60  200.057  ?   ?   492.789   17.738 0.000000 17.73793 
1 1 1   -5   14   16 o  574.748   20.194  3835.10  265.654   0.0000   0.0000  3835.10  265.654  ?   ?   574.748   20.194 0.000000 20.19364 
1 1 1   -5   14   17 f  183.706   10.343  389.395   43.381   0.0000   0.0000  389.395   43.381  ?   ?   183.706   10.343 0.000000 10.34266 
1 1 1   -5   14   18 o  640.315   15.272  4740.20  224.173   0.0000   0.0000  4740.20  224.173  ?   ?   640.315   15.272 0.000000 15.27184 
1 1 1   -5   14   20 o  416.350   10.758  1998.95  102.591   0.0000   0.0000  1998.95  102.591  ?   ?   416.350   10.758 0.000000 10.75762 
1 1 1   -5   14   21 o   75.494   7.9579   66.266   13.565   0.0000   0.0000   66.266   13.565  ?   ?    75.494   7.9579 0.000000 7.957864 
1 1 1   -5   14   22 o  132.666   10.150  204.139   30.634   0.0000   0.0000  204.139   30.634  ?   ?   132.666   10.150 0.000000 10.14993 
1 1 1   -5   14   23 f  404.416   15.946  1908.71  147.546   0.0000   0.0000  1908.71  147.546  ?   ?   404.416   15.946 0.000000 15.94603 
1 1 1   -5   14   24 o  193.356   11.208  433.779   49.470   0.0000   0.0000  433.779   49.470  ?   ?   193.356   11.208 0.000000 11.20848 
1 1 1   -5   14   25 o  278.152   12.953  900.159   82.370   0.0000   0.0000  900.159   82.370  ?   ?   278.152   12.953 0.000000 12.95331 
1 1 1   -5   14   26 o  168.805   7.1104  328.611   27.454   0.0000   0.0000  328.611   27.454  ?   ?   168.805   7.1104 0.000000 7.110446 
1 1 1   -5   14   27 o   83.517   6.5111   80.758   12.368   0.0000   0.0000   80.758   12.368  ?   ?    83.517   6.5111 0.000000 6.511130 
1 1 1   -5   14   28 o  206.043   7.5896  490.349   35.787   0.0000   0.0000  490.349   35.787  ?   ?   206.043   7.5896 0.000000 7.589571 
1 1 1   -5   14   29 o  150.947   11.227  266.886   38.573   0.0000   0.0000  266.886   38.573  ?   ?   150.947   11.227 0.000000 11.22740 
1 1 1   -5   14   30 f  104.537   8.4878  127.524   20.166   0.0000   0.0000  127.524   20.166  ?   ?   104.537   8.4878 0.000000 8.487766 
1 1 1   -5   14   31 o  154.898   11.553  283.879   40.727   0.0000   0.0000  283.879   40.727  ?   ?   154.898   11.553 0.000000 11.55256 
1 1 1   -5   14   32 o  165.697   9.2930  322.325   35.158   0.0000   0.0000  322.325   35.158  ?   ?   165.697   9.2930 0.000000 9.292987 
1 1 1   -5   14   33 o  125.998   8.7775  186.958   25.195   0.0000   0.0000  186.958   25.195  ?   ?   125.998   8.7775 0.000000 8.777507 
1 1 1   -5   14   34 o   53.077   9.4572   34.204   11.085   0.0000   0.0000   34.204   11.085  ?   ?    53.077   9.4572 0.000000 9.457159 
1 1 1   -5   14   35 o  107.794   6.8484  136.265   16.836   0.0000   0.0000  136.265   16.836  ?   ?   107.794   6.8484 0.000000 6.848374 
1 1 1   -5   14   36 o   39.029   8.3263   18.677   7.2224   0.0000   0.0000   18.677   7.2224  ?   ?    39.029   8.3263 0.000000 8.326262 
1 1 1   -5   14   37 o   36.757   12.494   16.133   12.576   0.0000   0.0000   16.133   12.576  ?   ?    36.757   12.494 0.000000 12.49368 
1 1 1   -5   15    1 o  867.007   19.821  8638.42  393.958  9480.30  558.622  7805.42  555.670  906.898   26.899  822.335   29.524 84.56226 39.94039 
1 1 1   -5   15    2 o  671.259   22.629  5188.31  347.728  5188.31  347.728   0.0000   0.0000  671.259   22.629  ?   ?  0.000000 22.62936 
1 1 1   -5   15    3 o  286.058   11.989  940.516   78.448  940.516   78.448   0.0000   0.0000  286.058   11.989  ?   ?  0.000000 11.98935 
1 1 1   -5   15    4 o  1229.15   40.044 17534.20  1126.83 17534.20  1126.83   0.0000   0.0000  1229.15   40.044  ?   ?  0.000000 40.04374 
1 1 1   -5   15    5 o  950.375   21.659 10389.35  471.874 11108.80  669.754  9680.23  664.933  980.744   29.824  914.986   31.748 65.75800 43.55957 
1 1 1   -5   15    6 o  630.329   15.050  4562.37  217.465  4598.48  310.036  4527.40  305.107  631.872   21.435  626.989   21.258 4.882996 30.18841 
1 1 1   -5   15    7 o  789.415   18.298  7163.80  331.144  7534.87  470.906  6800.80  465.754  808.112   25.451  767.481   26.512 40.63068 36.75109 
1 1 1   -5   15    8 o  930.517   30.532 10024.26  650.416   0.0000   0.0000 10024.26  650.416  ?   ?   930.517   30.532 0.000000 30.53205 
1 1 1   -5   15    9 f  501.652   12.333  2889.27  141.826  3166.87  203.665  2627.91  197.615  524.543   16.959  477.635   18.080 46.90787 24.78950 
1 1 1   -5   15   10 o  542.659   13.218  3382.77  164.438  3623.08  235.485  3154.07  229.722  560.742   18.344  523.016   19.192 37.72662 26.54867 
1 1 1   -5   15   11 o  535.562   18.614  3308.55  228.184   0.0000   0.0000  3308.55  228.184  ?   ?   535.562   18.614 0.000000 18.61385 
1 1 1   -5   15   12 o  318.870   12.698  1170.64   92.636   0.0000   0.0000  1170.64   92.636  ?   ?   318.870   12.698 0.000000 12.69801 
1 1 1   -5   15   13 o  1259.07   41.964 18859.90  1209.52   0.0000   0.0000 18859.90  1209.52  ?   ?   1259.07   41.964 0.000000 41.96361 
1 1 1   -5   15   14 o  215.677   10.501  535.880   51.765   0.0000   0.0000  535.880   51.765  ?   ?   215.677   10.501 0.000000 10.50113 
1 1 1   -5   15   15 o  194.517   10.210  436.157   45.369   0.0000   0.0000  436.157   45.369  ?   ?   194.517   10.210 0.000000 10.20994 
1 1 1   -5   15   16 o  234.011   7.9949  629.706   42.826  625.331   62.049  633.686   59.184  232.775   11.665  234.411   11.045 -1.635834 16.06410 
1 1 1   -5   15   17 o  275.241   8.6506  871.562   54.515  878.575   78.474  865.021   75.789  275.806   12.444  273.721   12.108 2.084839 17.36219 
1 1 1   -5   15   18 o   97.995   6.5978  110.762   14.736  101.607   21.426  118.978   20.298   93.412   10.170  101.344   8.8247 -7.931122 13.46465 
1 1 1   -5   15   19 o  407.213   10.627  1911.61   99.120   0.0000   0.0000  1911.61   99.120  ?   ?   407.213   10.627 0.000000 10.62702 
1 1 1   -5   15   20 o  224.357   10.244  581.258   52.547   0.0000   0.0000  581.258   52.547  ?   ?   224.357   10.244 0.000000 10.24378 
1 1 1   -5   15   21 o  139.898   6.4664  225.349   20.682   0.0000   0.0000  225.349   20.682  ?   ?   139.898   6.4664 0.000000 6.466412 
1 1 1   -5   15   22 o  263.514   8.0686  799.969   48.684   0.0000   0.0000  799.969   48.684  ?   ?   263.514   8.0686 0.000000 8.068591 
1 1 1   -5   15   24 o  191.099   7.2309  420.808   31.620   0.0000   0.0000  420.808   31.620  ?   ?   191.099   7.2309 0.000000 7.230875 
1 1 1   -5   15   25 o   74.569   6.5273   64.443   11.046   0.0000   0.0000   64.443   11.046  ?   ?    74.569   6.5273 0.000000 6.527277 
1 1 1   -5   15   26 o  142.589   10.758  236.831   34.905   0.0000   0.0000  236.831   34.905  ?   ?   142.589   10.758 0.000000 10.75766 
1 1 1   -5   15   27 o   84.762   10.878   84.657   20.651   0.0000   0.0000   84.657   20.651  ?   ?    84.762   10.878 0.000000 10.87820 
1 1 1   -5   15   28 o  240.207   12.384  675.417   67.965   0.0000   0.0000  675.417   67.965  ?   ?   240.207   12.384 0.000000 12.38420 
1 1 1   -5   15   29 o   82.637   10.815   80.893   19.996   0.0000   0.0000   80.893   19.996  ?   ?    82.637   10.815 0.000000 10.81466 
1 1 1   -5   15   30 o  150.758   7.0085  263.392   24.155   0.0000   0.0000  263.392   24.155  ?   ?   150.758   7.0085 0.000000 7.008458 
1 1 1   -5   15   31 o  142.641   6.8702  236.225   22.399   0.0000   0.0000  236.225   22.399  ?   ?   142.641   6.8702 0.000000 6.870181 
1 1 1   -5   15   32 f  126.142   6.7922  185.164   19.569   0.0000   0.0000  185.164   19.569  ?   ?   126.142   6.7922 0.000000 6.792174 
1 1 1   -5   15   33 o   63.119   6.8346   46.862   9.7319   0.0000   0.0000   46.862   9.7319  ?   ?    63.119   6.8346 0.000000 6.834615 
1 1 1   -5   15   34 o   62.323   7.0800   45.900   9.9363   0.0000   0.0000   45.900   9.9363  ?   ?    62.323   7.0800 0.000000 7.079988 
1 1 1   -5   15   35 o   95.677   8.6769  109.205   18.825   0.0000   0.0000  109.205   18.825  ?   ?    95.677   8.6769 0.000000 8.676887 
1 1 1   -5   15   36 o   84.908   8.7896   86.689   16.862   0.0000   0.0000   86.689   16.862  ?   ?    84.908   8.7896 0.000000 8.789640 
1 1 1   -5   16    1 o  426.151   10.895  2084.73  106.346  1892.88  151.644  2270.39  149.180  405.658   16.340  444.472   14.661 -38.81442 21.95316 
1 1 1   -5   16    2 o  426.416   10.899  2087.38  106.455  1972.85  152.081  2197.41  149.065  414.166   16.048  437.233   14.894 -23.06705 21.89423 
1 1 1   -5   16    3 o  1332.79   43.393 20676.43  1324.05 20676.43  1324.05   0.0000   0.0000  1332.79   43.393  ?   ?  0.000000 43.39312 
1 1 1   -5   16    4 o  719.039   24.148  5960.68  397.482  5960.68  397.482   0.0000   0.0000  719.039   24.148  ?   ?  0.000000 24.14804 
1 1 1   -5   16    5 o  1373.13   44.821 22008.54  1409.01 22008.54  1409.01   0.0000   0.0000  1373.13   44.821  ?   ?  0.000000 44.82123 
1 1 1   -5   16    6 o  775.182   17.945  6908.52  318.889  7318.64  453.653  6507.93  448.349  796.374   24.879  750.671   26.093 45.70343 36.05336 
1 1 1   -5   16    7 o  359.928   9.7206  1487.43   80.133  1462.76  115.785  1510.11  111.015  356.585   14.193  362.391   13.386 -5.806091 19.50930 
1 1 1   -5   16    8 o  294.603   8.4630  996.456   57.097  1102.76   83.229  901.951   78.474  309.707   11.744  280.007   12.255 29.70023 16.97362 
1 1 1   -5   16    9 o  274.766   8.2718  866.923   52.044  882.812   76.423  853.181   71.070  276.995   12.064  272.354   11.408 4.641510 16.60393 
1 1 1   -5   16   10 o   70.601   6.1875   57.606   9.9132   63.433   15.605   53.663   12.836   73.741   9.4479   67.866   8.4317 5.874557 12.66319 
1 1 1   -5   16   11 o  537.784   13.041  3325.38  160.780  3668.79  230.693  3001.04  224.200  563.820   17.871  509.597   19.226 54.22232 26.24893 
1 1 1   -5   16   12 o  444.878   15.986  2283.89  162.774   0.0000   0.0000  2283.89  162.774  ?   ?   444.878   15.986 0.000000 15.98647 
1 1 1   -5   16   13 o  160.149   9.1523  295.546   33.461   0.0000   0.0000  295.546   33.461  ?   ?   160.149   9.1523 0.000000 9.152325 
1 1 1   -5   16   14 o  477.221   17.022  2635.10  185.926   0.0000   0.0000  2635.10  185.926  ?   ?   477.221   17.022 0.000000 17.02225 
1 1 1   -5   16   15 o   88.167   8.5187   90.135   17.004   0.0000   0.0000   90.135   17.004  ?   ?    88.167   8.5187 0.000000 8.518736 
1 1 1   -5   16   16 o  324.418   9.4482  1211.26   70.192  1138.36  101.921  1277.04   96.810  313.687   14.210  332.578   12.721 -18.89120 19.07240 
1 1 1   -5   16   17 f  205.681   10.369  488.199   48.734   0.0000   0.0000  488.199   48.734  ?   ?   205.681   10.369 0.000000 10.36920 
1 1 1   -5   16   18 o  323.108   9.1170  1201.96   67.463  1446.25   98.083  982.617   92.939  353.870   12.109  291.219   13.962 62.65027 18.48111 
1 1 1   -5   16   19 o  183.043   10.168  387.202   42.501   0.0000   0.0000  387.202   42.501  ?   ?   183.043   10.168 0.000000 10.16842 
1 1 1   -5   16   20 o   16.821   6.5873   1.8913   3.6928   0.0000   0.0000   1.8913   3.6928  ?   ?    16.821   6.5873 0.000000 6.587250 
1 1 1   -5   16   21 o   82.861   5.9742   79.280   11.272   0.0000   0.0000   79.280   11.272  ?   ?    82.861   5.9742 0.000000 5.974215 
1 1 1   -5   16   22 o  163.121   10.117  308.254   37.645   0.0000   0.0000  308.254   37.645  ?   ?   163.121   10.117 0.000000 10.11671 
1 1 1   -5   16   23 o  108.327   6.3087  135.347   15.599   0.0000   0.0000  135.347   15.599  ?   ?   108.327   6.3087 0.000000 6.308736 
1 1 1   -5   16   24 o   45.353   10.386   24.719   10.565   0.0000   0.0000   24.719   10.565  ?   ?    45.353   10.386 0.000000 10.38591 
1 1 1   -5   16   25 o   65.319   10.225   50.505   14.809   0.0000   0.0000   50.505   14.809  ?   ?    65.319   10.225 0.000000 10.22516 
1 1 1   -5   16   26 o   38.674   8.6159   17.943   7.4430   0.0000   0.0000   17.943   7.4430  ?   ?    38.674   8.6159 0.000000 8.615875 
1 1 1   -5   16   27 o  115.296   8.3921  154.383   22.029   0.0000   0.0000  154.383   22.029  ?   ?   115.296   8.3921 0.000000 8.392109 
1 1 1   -5   16   28 o   58.133   10.646   40.510   13.665   0.0000   0.0000   40.510   13.665  ?   ?    58.133   10.646 0.000000 10.64562 
1 1 1   -5   16   29 o  131.549   6.6221  200.293   19.906   0.0000   0.0000  200.293   19.906  ?   ?   131.549   6.6221 0.000000 6.622075 
1 1 1   -5   16   31 o   56.044   11.906   38.561   14.824   0.0000   0.0000   38.561   14.824  ?   ?    56.044   11.906 0.000000 11.90598 
1 1 1   -5   16   32 o  141.023   11.260  237.831   36.101   0.0000   0.0000  237.831   36.101  ?   ?   141.023   11.260 0.000000 11.26030 
1 1 1   -5   16   35 o   25.951   7.9874   7.9777   5.2161   0.0000   0.0000   7.9777   5.2161  ?   ?    25.951   7.9874 0.000000 7.987392 
1 1 1   -5   17    1 o  1358.11   30.667 21303.31  954.776 22886.06  1351.62 19726.92  1348.90  1402.35   42.091  1300.31   45.321 102.0403 61.85154 
1 1 1   -5   17    2 o  200.727   6.8791  462.553   31.608  467.395   45.820  458.158   43.659  201.604   9.9449  199.622   9.5683 1.982391 13.80043 
1 1 1   -5   17    3 o  406.728   10.484  1899.28   97.667  1897.89  139.943  1900.61  136.371  406.225   15.053  406.552   14.656 -0.3272095 21.00972 
1 1 1   -5   17    4 o  393.243   10.351  1775.56   93.228  1619.93  133.861  1922.16  129.917  375.179   15.598  408.896   13.880 -33.71735 20.87918 
1 1 1   -5   17    5 o  648.344   22.074  4847.73  327.611  4847.73  327.611   0.0000   0.0000  648.344   22.074  ?   ?  0.000000 22.07431 
1 1 1   -5   17    6 o  642.360   21.945  4760.69  322.677  4760.69  322.677   0.0000   0.0000  642.360   21.945  ?   ?  0.000000 21.94463 
1 1 1   -5   17    7 o  314.176   8.7244  1133.35   62.775  1276.83   91.286  1004.63   86.464  333.244   11.969  295.473   12.795 37.77103 17.52054 
1 1 1   -5   17    8 o  629.896   14.973  4562.59  216.218  4753.85  308.745  4378.51  302.895  641.621   21.019  615.638   21.495 25.98346 30.06358 
1 1 1   -5   17    9 o  254.815   7.8731  745.733   45.936  793.453   67.771  705.177   62.477  262.582   11.285  247.539   11.038 15.04343 15.78528 
1 1 1   -5   17   10 o  679.659   16.172  5321.68  251.971  5379.14  360.164  5266.59  352.637  681.156   23.098  674.065   22.854 7.090881 32.49353 
1 1 1   -5   17   11 o  279.367   11.465  898.702   73.269   0.0000   0.0000  898.702   73.269  ?   ?   279.367   11.465 0.000000 11.46488 
1 1 1   -5   17   12 o  273.521   8.3028  859.824   52.001  886.772   76.841  837.055   70.632  277.366   12.114  269.545   11.457 7.821442 16.67352 
1 1 1   -5   17   13 o  878.175   29.366  9068.68  590.348   0.0000   0.0000  9068.68  590.348  ?   ?   878.175   29.366 0.000000 29.36561 
1 1 1   -5   17   14 o  198.691   9.7827  454.995   44.422   0.0000   0.0000  454.995   44.422  ?   ?   198.691   9.7827 0.000000 9.782736 
1 1 1   -5   17   15 o  189.913   9.6620  415.863   41.927   0.0000   0.0000  415.863   41.927  ?   ?   189.913   9.6620 0.000000 9.662045 
1 1 1   -5   17   16 o  308.468   8.8960  1094.99   62.842  1243.28   92.490  967.824   85.648  328.131   12.317  289.334   12.945 38.79675 17.86912 
1 1 1   -5   17   18 o  283.491   8.5776  925.373   55.681  1033.30   81.666  831.617   76.115  298.962   11.940  268.055   12.420 30.90717 17.22861 
1 1 1   -5   17   19 o  391.759   14.809  1782.83  132.756   0.0000   0.0000  1782.83  132.756  ?   ?   391.759   14.809 0.000000 14.80871 
1 1 1   -5   17   20 o  124.558   9.0549  179.648   25.679   0.0000   0.0000  179.648   25.679  ?   ?   124.558   9.0549 0.000000 9.054880 
1 1 1   -5   17   21 o  243.919   7.6500  685.270   42.724   0.0000   0.0000  685.270   42.724  ?   ?   243.919   7.6500 0.000000 7.649988 
1 1 1   -5   17   23 f   49.258   9.9270   29.013   10.822   0.0000   0.0000   29.013   10.822  ?   ?    49.258   9.9270 0.000000 9.927024 
1 1 1   -5   17   33 o   73.536   8.6356   64.504   14.281   0.0000   0.0000   64.504   14.281  ?   ?    73.536   8.6356 0.000000 8.635571 
1 1 1   -5   18    1 o  240.254   7.4333  662.609   40.891  688.453   58.779  638.371   56.924  244.722   10.502  235.632   10.565 9.090591 14.89648 
1 1 1   -5   18    2 o  867.432   20.108  8659.92  399.851  8518.85  566.973  8799.52  563.987  858.012   28.866  872.222   28.243 -14.21008 40.38489 
1 1 1   -5   18    3 o  626.412   14.792  4508.22  212.420  4831.69  302.298  4192.72  298.551  647.500   20.391  602.913   21.636 44.58673 29.73033 
1 1 1   -5   18    4 o  641.011   15.166  4722.30  222.867  4906.96  317.341  4542.59  313.065  652.251   21.252  627.438   21.798 24.81274 30.44340 
1 1 1   -5   18    5 o  214.984   7.1431  530.688   35.155  571.661   51.506  494.952   48.102  222.952   10.104  207.418   10.147 15.53325 14.31944 
1 1 1   -5   18    6 o  345.993   13.632  1377.88  107.917  1377.88  107.917   0.0000   0.0000  345.993   13.632  ?   ?  0.000000 13.63242 
1 1 1   -5   18    7 o  179.511   10.034  371.108   41.128  371.108   41.128   0.0000   0.0000  179.511   10.034  ?   ?  0.000000 10.03416 
1 1 1   -5   18    8 o  153.572   6.4870  271.019   22.786  268.667   34.187  272.899   30.566  152.650   9.8215  153.949   8.6962 -1.298889 13.11812 
1 1 1   -5   18    9 f  335.458   9.2259  1293.13   70.882  1347.99  103.158  1244.06   97.560  342.064   13.180  328.619   12.976 13.44495 18.49543 
1 1 1   -5   18   10 o  254.332   7.9560  743.262   46.330  734.301   68.629  750.765   62.800  252.408   11.894  255.356   10.752 -2.947510 16.03344 
1 1 1   -5   18   11 o  277.984   8.2617  888.134   52.591  967.579   77.854  821.459   71.323  289.776   11.744  266.970   11.682 22.80618 16.56490 
1 1 1   -5   18   12 o  194.052   7.0706  432.837   31.401  450.190   47.376  419.240   41.937  197.583   10.497  190.745   9.6216 6.837204 14.23951 
1 1 1   -5   18   13 o  229.660   10.290  607.881   54.036   0.0000   0.0000  607.881   54.036  ?   ?   229.660   10.290 0.000000 10.28968 
1 1 1   -5   18   14 o  309.011   12.234  1102.21   86.494   0.0000   0.0000  1102.21   86.494  ?   ?   309.011   12.234 0.000000 12.23401 
1 1 1   -5   18   15 o  341.011   13.095  1344.01  102.178   0.0000   0.0000  1344.01  102.178  ?   ?   341.011   13.095 0.000000 13.09476 
1 1 1   -5   18   16 o  183.313   10.919  388.535   45.679  388.535   45.679   0.0000   0.0000  183.313   10.919  ?   ?  0.000000 10.91930 
1 1 1   -5   18   17 o  365.978   14.872  1554.48  124.513  1554.48  124.513   0.0000   0.0000  365.978   14.872  ?   ?  0.000000 14.87186 
1 1 1   -5   18   18 o  167.668   9.2027  324.684   35.237   0.0000   0.0000  324.684   35.237  ?   ?   167.668   9.2027 0.000000 9.202675 
1 1 1   -5   18   21 o   49.779   8.3936   29.317   9.2380   0.0000   0.0000   29.317   9.2380  ?   ?    49.779   8.3936 0.000000 8.393569 
1 1 1   -5   19    1 o  858.299   19.875  8483.37  391.067  8481.93  554.065  8484.80  552.046  855.738   28.282  855.917   28.173 -0.1790771 39.92030 
1 1 1   -5   19    2 o  1094.25   25.049 13832.43  628.364 14095.76  890.028 13570.73  887.259  1099.85   35.346  1078.86   35.925 20.98950 50.39752 
1 1 1   -5   19    3 o  952.041   21.857 10456.00  477.035 10881.20  676.348 10035.09  672.925  967.809   30.523  928.916   31.646 38.89258 43.96752 
1 1 1   -5   19    4 o  543.440   13.224  3393.84  164.745  3403.48  235.004  3384.52  231.017  543.160   18.902  541.693   18.631 1.467346 26.54071 
1 1 1   -5   19    5 o  352.329   9.4024  1425.94   75.875  1554.85  109.465  1306.74  105.265  367.569   13.011  336.856   13.660 30.71274 18.86486 
1 1 1   -5   19    6 o  309.486   12.716  1102.95   90.025  1102.95   90.025   0.0000   0.0000  309.486   12.716  ?   ?  0.000000 12.71594 
1 1 1   -5   19    7 o  253.469   11.488  739.892   66.580  739.892   66.580   0.0000   0.0000  253.469   11.488  ?   ?  0.000000 11.48814 
1 1 1   -5   19    8 o  279.104   12.133  897.558   77.447  897.558   77.447   0.0000   0.0000  279.104   12.133  ?   ?  0.000000 12.13328 
1 1 1   -5   19    9 o  772.565   18.065  6897.78  319.942  7120.32  455.736  6681.51  449.267  781.380   25.476  756.656   25.939 24.72369 36.35724 
1 1 1   -5   19   10 o  339.924   9.3706  1328.71   72.951  1348.65  106.478  1311.08  100.149  341.859   13.614  337.160   12.982 4.698364 18.81115 
1 1 1   -5   19   11 f  369.359   9.8491  1569.56   83.322  1682.03  121.725  1470.41  114.296  381.674   13.935  356.812   14.000 24.86160 19.75345 
1 1 1   -5   19   12 o  384.402   10.221  1700.97   89.989  1745.09  131.223  1661.80  123.642  388.465   14.762  379.183   14.249 9.281952 20.51737 
1 1 1   -5   19   13 o  153.300   6.6488  270.325   23.310  256.224   35.859  280.644   30.676  148.828   10.579  156.021   8.6100 -7.193817 13.64016 
1 1 1   -5   19   14 o  202.486   9.6779  472.817   44.794   0.0000   0.0000  472.817   44.794  ?   ?   202.486   9.6779 0.000000 9.677948 
1 1 1   -5   19   16 o  159.538   8.8839  293.784   32.363   0.0000   0.0000  293.784   32.363  ?   ?   159.538   8.8839 0.000000 8.883921 
1 1 1   -5   19   17 o   49.193   8.1403   28.571   8.8592   0.0000   0.0000   28.571   8.8592  ?   ?    49.193   8.1403 0.000000 8.140277 
1 1 1   -5   19   18 o   78.340   7.9313   71.327   14.048   0.0000   0.0000   71.327   14.048  ?   ?    78.340   7.9313 0.000000 7.931312 
1 1 1   -5   19   19 o  120.579   6.5337  167.603   17.993  114.317   28.327  203.641   23.296   98.533   12.846  132.815   7.6841 -34.28129 14.96903 
1 1 1   -5   20    1 o  1306.72   29.832 19837.32  893.654 20820.51  1264.78 18857.13  1262.85  1329.80   41.540  1263.73   43.657 66.06104 60.26171 
1 1 1   -5   20    2 o  865.480   19.930  8641.47  395.425  9352.94  560.515  7936.55  557.925  897.488   27.275  825.758   29.520 71.72968 40.19178 
1 1 1   -5   20    3 o  354.473   9.4861  1443.55   77.016  1462.25  110.298  1425.76  107.587  356.344   13.527  351.883   13.361 4.461151 19.01300 
1 1 1   -5   20    4 o  436.715   11.113  2192.65  111.170  2174.60  159.033  2209.91  155.464  434.213   16.004  437.810   15.514 -3.596771 22.28950 
1 1 1   -5   20    5 o  225.812   7.3958  585.765   38.233  538.346   55.718  627.962   52.561  216.139   11.284  233.621   9.8361 -17.48154 14.96928 
1 1 1   -5   20    6 o  154.389   6.3926  273.936   22.576  299.027   33.478  253.009   30.575  161.110   9.1015  148.158   9.0451 12.95204 12.83163 
1 1 1   -5   20    7 o  368.491   9.8443  1561.29   83.085  1569.48  119.987  1553.74  115.161  368.833   14.217  367.060   13.710 1.772858 19.75077 
1 1 1   -5   20    8 o  314.991   12.986  1144.47   93.571  1144.47   93.571   0.0000   0.0000  314.991   12.986  ?   ?  0.000000 12.98600 
1 1 1   -5   20    9 o  366.702   14.341  1553.20  120.324  1553.20  120.324   0.0000   0.0000  366.702   14.341  ?   ?  0.000000 14.34090 
1 1 1   -5   20   10 o  267.710   8.1284  824.019   49.827  825.127   73.360  823.070   67.889  267.406   11.998  267.199   11.107 0.2066956 16.34990 
1 1 1   -5   20   11 o  217.516   7.2809  543.956   36.255  626.020   54.434  478.531   48.603  233.042   10.214  203.661   10.445 29.38168 14.60912 
1 1 1   -5   20   12 o  265.833   8.0866  812.810   49.223  879.772   73.293  757.795   66.434  276.082   11.606  256.235   11.338 19.84625 16.22516 
1 1 1   -5   20   13 o  264.245   8.0949  803.311   48.979  852.942   72.995  762.668   66.056  271.751   11.745  257.025   11.238 14.72604 16.25536 
1 1 1   -5   20   14 o  207.319   11.255  496.943   53.291  496.943   53.291   0.0000   0.0000  207.319   11.255  ?   ?  0.000000 11.25497 
1 1 1   -5   20   15 o  176.416   9.1557  359.211   36.901   0.0000   0.0000  359.211   36.901  ?   ?   176.416   9.1557 0.000000 9.155711 
1 1 1   -5   20   16 o  185.094   9.3312  395.581   39.466   0.0000   0.0000  395.581   39.466  ?   ?   185.094   9.3312 0.000000 9.331211 
1 1 1   -5   20   17 o   70.846   6.2460   58.111   10.040   42.302   16.576   67.272   12.618   59.366   12.572   76.138   7.3196 -16.77210 14.54758 
1 1 1   -5   20   19 o   85.149   10.409   84.954   19.896   84.954   19.896   0.0000   0.0000   85.149   10.409  ?   ?  0.000000 10.40899 
1 1 1   -5   21    1 o  528.418   18.252  3225.59  220.771   0.0000   0.0000  3225.59  220.771  ?   ?   528.418   18.252 0.000000 18.25229 
1 1 1   -5   21    2 o  280.535   11.420  906.042   73.292   0.0000   0.0000  906.042   73.292  ?   ?   280.535   11.420 0.000000 11.42037 
1 1 1   -5   21    3 o  567.099   13.753  3701.93  178.798  3608.69  254.257  3793.15  251.482  558.277   19.898  572.585   19.186 -14.30786 27.64141 
1 1 1   -5   21    4 o  349.711   9.4398  1405.83   75.609  1414.84  108.565  1397.35  105.362  350.302   13.545  348.175   13.224 2.126678 18.92993 
1 1 1   -5   21    5 o  231.628   7.4427  616.484   39.469  623.164   57.432  610.504   54.333  232.567   10.802  230.240   10.320 2.327682 14.93939 
1 1 1   -5   21    6 o  276.402   8.1352  878.070   51.491  943.476   74.823  819.228   70.969  286.152   11.429  266.586   11.641 19.56577 16.31356 
1 1 1   -5   21    7 o  398.926   10.409  1831.33   95.112  1868.44  136.904  1796.70  132.234  402.132   14.876  394.373   14.652 7.759033 20.88024 
1 1 1   -5   21    8 o  126.063   6.2229  182.829   17.928  165.357   26.914  196.767   24.038  119.512   9.9125  130.636   8.0660 -11.12381 12.77959 
1 1 1   -5   21    9 o  349.561   13.918  1412.34  111.310  1412.34  111.310   0.0000   0.0000  349.561   13.918  ?   ?  0.000000 13.91813 
1 1 1   -5   21   10 o  113.038   9.4658  147.977   24.304  147.977   24.304   0.0000   0.0000  113.038   9.4658  ?   ?  0.000000 9.465796 
1 1 1   -5   21   11 o  106.886   6.0954  131.575   14.874  169.262   23.082  104.814   19.450  121.060   8.3685   95.044   9.0355 26.01643 12.31554 
1 1 1   -5   21   12 o  182.902   6.9534  384.812   29.102  394.365   44.182  377.491   38.678  184.752   10.475  180.890   9.3591 3.861984 14.04665 
1 1 1   -5   21   13 o   45.026   10.762   24.302   10.958   24.302   10.958   0.0000   0.0000   45.026   10.762  ?   ?  0.000000 10.76241 
1 1 1   -5   21   14 o  148.616   6.6126  254.242   22.472  255.478   34.803  253.359   29.430  148.532   10.285  148.126   8.7051 0.4057770 13.47424 
1 1 1   -5   21   15 f   73.532   7.9120   62.907   13.127   0.0000   0.0000   62.907   13.127  ?   ?    73.532   7.9120 0.000000 7.911954 
1 1 1   -5   21   16 o  141.545   8.5959  231.533   27.761   0.0000   0.0000  231.533   27.761  ?   ?   141.545   8.5959 0.000000 8.595922 
1 1 1   -5   21   17 o  174.989   11.009  355.175   43.939  355.175   43.939   0.0000   0.0000  174.989   11.009  ?   ?  0.000000 11.00889 
1 1 1   -5   21   18 o  187.290   11.275  407.116   48.184  407.116   48.184   0.0000   0.0000  187.290   11.275  ?   ?  0.000000 11.27478 
1 1 1   -5   21   19 o  155.413   10.853  280.608   38.423  280.608   38.423   0.0000   0.0000  155.413   10.853  ?   ?  0.000000 10.85291 
1 1 1   -5   22    1 o  223.404   7.2283  573.422   36.970  571.189   52.939  575.547   51.652  222.687   10.399  223.567   10.104 -0.8800812 14.49945 
1 1 1   -5   22    2 o  500.629   17.483  2899.42  200.336   0.0000   0.0000  2899.42  200.336  ?   ?   500.629   17.483 0.000000 17.48276 
1 1 1   -5   22    3 o  173.180   9.1246  345.513   36.097   0.0000   0.0000  345.513   36.097  ?   ?   173.180   9.1246 0.000000 9.124558 
1 1 1   -5   22    4 o  336.219   9.1504  1299.89   70.462  1397.59  101.133  1207.71   98.228  348.129   12.694  323.489   13.274 24.63959 18.36636 
1 1 1   -5   22    5 o  135.728   6.2246  211.858   19.316  212.346   28.433  211.440   26.323  135.620   9.1999  135.398   8.5239 0.2220917 12.54173 
1 1 1   -5   22    6 o  394.492   10.381  1791.43   93.803  1739.90  134.798  1839.82  130.617  387.827   15.191  399.029   14.302 -11.20169 20.86426 
1 1 1   -5   22    7 o  316.881   8.8965  1155.11   64.563  1186.96   93.501  1126.08   89.258  320.622   12.746  312.324   12.492 8.297302 17.84695 
1 1 1   -5   22    8 o   66.463   5.9808   51.110   9.0151   52.477   13.697   50.066   11.975   66.940   9.1662   65.507   8.1496 1.432632 12.26522 
1 1 1   -5   22    9 o  308.938   8.7878  1098.28   62.174  1141.09   90.562  1060.11   85.510  314.266   12.596  302.940   12.339 11.32605 17.63247 
1 1 1   -5   22   10 o  331.039   13.516  1268.04  102.358  1268.04  102.358   0.0000   0.0000  331.039   13.516  ?   ?  0.000000 13.51639 
1 1 1   -5   22   11 o  198.598   10.707  455.761   48.568  455.761   48.568   0.0000   0.0000  198.598   10.707  ?   ?  0.000000 10.70749 
1 1 1   -5   22   12 o  427.834   16.298  2129.04  159.559  2129.04  159.559   0.0000   0.0000  427.834   16.298  ?   ?  0.000000 16.29826 
1 1 1   -5   22   13 o   88.020   6.1768   89.425   12.384   81.978   19.544   94.422   16.009   83.690   10.411   90.277   7.8123 -6.587402 13.01635 
1 1 1   -5   22   14 o  126.956   8.4045  186.321   24.323   0.0000   0.0000  186.321   24.323  ?   ?   126.956   8.4045 0.000000 8.404539 
1 1 1   -5   22   15 o   19.325   6.7464   3.8047   3.6752   13.949   7.0966   0.0868   4.2962   34.178   8.9525   15.974   6.7706 18.20418 11.22442 
1 1 1   -5   22   16 o  288.253   11.750  962.853   77.483   0.0000   0.0000  962.853   77.483  ?   ?   288.253   11.750 0.000000 11.75018 
1 1 1   -5   22   18 o  148.182   8.8075  254.040   29.784   0.0000   0.0000  254.040   29.784  ?   ?   148.182   8.8075 0.000000 8.807509 
1 1 1   -5   23    1 o  159.165   6.4150  291.221   23.359  318.956   33.848  266.000   32.277  166.372   8.9072  151.849   9.3170 14.52245 12.88978 
1 1 1   -5   23    2 o  337.375   9.1552  1309.14   70.742  1400.28  100.951  1221.20   99.163  348.394   12.661  325.207   13.329 23.18704 18.38400 
1 1 1   -5   23    3 o  199.430   9.6440  458.363   43.960   0.0000   0.0000  458.363   43.960  ?   ?   199.430   9.6440 0.000000 9.644008 
1 1 1   -5   23    4 o  206.381   9.7880  490.953   46.177   0.0000   0.0000  490.953   46.177  ?   ?   206.381   9.7880 0.000000 9.788038 
1 1 1   -5   23    5 o  218.511   7.2503  548.954   36.268  580.637   52.816  520.684   49.891  224.395   10.295  212.472   10.273 11.92303 14.54371 
1 1 1   -5   23    6 o  108.810   6.0263  136.315   14.973  149.076   22.309  125.856   20.199  113.552   8.6350  104.293   8.5226 9.259613 12.13248 
1 1 1   -5   23    7 o  142.299   6.3523  232.946   20.670  229.290   30.623  236.006   28.014  140.853   9.5401  143.020   8.5839 -2.167099 12.83341 
1 1 1   -5   23    8 o  142.262   6.3288  232.839   20.588  266.883   30.724  205.093   27.737  152.077   8.8511  133.214   9.1379 18.86310 12.72178 
1 1 1   -5   23    9 o  115.861   6.1917  154.573   16.386  141.643   24.614  164.864   21.958  110.490   9.8199  119.483   8.0639 -8.992569 12.70658 
1 1 1   -5   23   10 o  282.233   8.3450  916.963   53.933  975.530   78.921  865.646   73.875  290.485   11.876  273.622   11.805 16.86279 16.74548 
1 1 1   -5   23   11 f  433.775   16.319  2190.44  161.984  2190.44  161.984   0.0000   0.0000  433.775   16.319  ?   ?  0.000000 16.31859 
1 1 1   -5   23   12 o  243.462   11.740  686.326   65.333  686.326   65.333   0.0000   0.0000  243.462   11.740  ?   ?  0.000000 11.74042 
1 1 1   -5   23   13 o  163.546   9.0128  309.043   33.660   0.0000   0.0000  309.043   33.660  ?   ?   163.546   9.0128 0.000000 9.012757 
1 1 1   -5   23   14 o   52.170   6.4084   31.748   7.5034   35.586   12.294   29.469   9.4724   54.671   10.184   49.886   8.5929 4.784439 13.32457 
1 1 1   -5   23   15 o  107.144   6.2928  132.399   15.388  142.218   24.330  125.852   19.867  110.612   9.6929  104.197   8.3880 6.415031 12.81838 
1 1 1   -5   23   16 o  116.255   6.4886  155.872   17.224  138.081   27.326  167.600   22.187  108.714   11.121  120.365   8.0875 -11.65131 13.75083 
1 1 1   -5   23   17 o  189.404   9.5978  415.163   41.538   0.0000   0.0000  415.163   41.538  ?   ?   189.404   9.5978 0.000000 9.597840 
1 1 1   -5   23   19 o  163.596   11.260  311.736   41.973  311.736   41.973   0.0000   0.0000  163.596   11.260  ?   ?  0.000000 11.26042 
1 1 1   -5   24    1 o  103.614   6.0723  123.647   14.360  134.247   21.335  114.868   19.417  107.721   8.7141   99.603   8.5875 8.117371 12.23439 
1 1 1   -5   24    2 o   59.679   6.2965   41.339   8.4846   36.009   13.031   45.261   11.179   54.995   10.722   62.252   8.0192 -7.257698 13.38883 
1 1 1   -5   24    3 o  404.877   10.481  1888.44   97.202  1936.95  138.633  1841.54  136.325  409.029   14.809  398.779   14.939 10.24933 21.03514 
1 1 1   -5   24    4 o  225.717   10.227  587.699   52.783   0.0000   0.0000  587.699   52.783  ?   ?   225.717   10.227 0.000000 10.22730 
1 1 1   -5   24    5 o  215.066   10.008  533.583   49.207   0.0000   0.0000  533.583   49.207  ?   ?   215.066   10.008 0.000000 10.00812 
1 1 1   -5   24    6 o  222.193   7.3385  567.866   37.328  608.358   54.483  532.042   51.246  229.595   10.378  214.671   10.445 14.92389 14.72406 
1 1 1   -5   24    7 o   86.839   5.9851   86.991   11.842   93.922   17.743   81.424   15.902   89.944   8.7140   83.729   8.3979 6.215317 12.10199 
1 1 1   -5   24    8 o  212.225   7.2440  518.205   35.192  537.667   51.693  501.394   48.044  215.740   10.483  208.379   10.087 7.360596 14.54844 
1 1 1   -5   24    9 o  358.540   9.7628  1482.11   80.169  1471.94  115.950  1491.42  110.968  356.146   14.230  358.712   13.519 -2.566284 19.62794 
1 1 1   -5   24   10 o  277.786   12.271  893.780   77.951  893.780   77.951   0.0000   0.0000  277.786   12.271  ?   ?  0.000000 12.27119 
1 1 1   -5   24   11 o  367.198   9.8987  1555.85   83.250  1620.65  120.733  1497.11  114.946  373.495   14.126  359.003   13.994 14.49161 19.88395 
1 1 1   -5   24   13 o   16.721   7.2637  -0.8936   5.1774  -0.8936   5.1774   0.0000   0.0000   16.721   7.2637  ?   ?  0.000000 7.263701 
1 1 1   -5   24   14 o  146.813   6.6314  248.342   22.261  262.254   34.324  238.241   29.246  150.392   10.013  143.484   8.9358 6.908340 13.42024 
1 1 1   -5   24   15 o  108.999   6.3342  137.049   15.759  149.111   24.772  128.847   20.426  113.261   9.6318  105.397   8.5266 7.864594 12.86374 
1 1 1   -5   24   16 o  190.233   7.3683  417.220   32.072  380.575   49.109  444.476   42.352  180.814   11.914  195.998   9.4539 -15.18408 15.20912 
1 1 1   -5   24   17 o  181.412   9.5145  381.175   39.430   0.0000   0.0000  381.175   39.430  ?   ?   181.412   9.5145 0.000000 9.514455 
1 1 1   -5   24   19 o  148.552   11.223  257.536   37.938  257.536   37.938   0.0000   0.0000  148.552   11.223  ?   ?  0.000000 11.22325 
1 1 1   -5   25    1 o   37.037   9.0368   16.409   7.6037   20.976   11.601   12.970   10.068   42.031   11.641   34.211   11.168 7.820740 16.13169 
1 1 1   -5   25    2 o  439.605   11.126  2228.77  112.031  2425.76  159.295  2035.98  157.589  457.427   15.212  418.617   16.453 38.81003 22.40804 
1 1 1   -5   25    3 o  474.711   11.817  2599.63  128.594  2822.73  183.032  2382.15  180.710  493.017   16.216  452.394   17.457 40.62213 23.82726 
1 1 1   -5   25    4 o  113.425   6.0872  148.147   15.770  126.020   23.116  167.410   21.568  104.164   9.7955  120.422   7.8558 -16.25851 12.55648 
1 1 1   -5   25    5 o  317.295   12.470  1164.57   90.525   0.0000   0.0000  1164.57   90.525  ?   ?   317.295   12.470 0.000000 12.46959 
1 1 1   -5   25    6 o  146.687   8.7753  248.497   29.374   0.0000   0.0000  248.497   29.374  ?   ?   146.687   8.7753 0.000000 8.775335 
1 1 1   -5   25    7 o  286.794   8.4107  947.270   55.237  992.609   80.192  906.337   76.196  292.879   11.969  279.855   11.904 13.02399 16.88080 
1 1 1   -5   25    8 o  155.962   6.5483  279.994   23.360  279.137   34.577  280.714   31.686  155.323   9.7600  155.884   8.9037 -0.5615997 13.21109 
1 1 1   -5   25    9 f  233.617   11.251  631.864   60.079  631.864   60.079   0.0000   0.0000  233.617   11.251  ?   ?  0.000000 11.25113 
1 1 1   -5   25   10 o  393.380   10.520  1787.77   94.785  1708.29  136.806  1861.14  131.447  382.722   15.626  400.035   14.357 -17.31253 21.21981 
1 1 1   -5   25   11 o  134.766   8.6347  210.080   26.536   0.0000   0.0000  210.080   26.536  ?   ?   134.766   8.6347 0.000000 8.634725 
1 1 1   -5   25   12 o  208.816   7.3328  502.335   35.048  516.783   52.190  490.467   47.300  211.181   10.816  205.874   10.052 5.307800 14.76637 
1 1 1   -5   25   13 o  132.998   10.095  205.441   30.549  205.441   30.549   0.0000   0.0000  132.998   10.095  ?   ?  0.000000 10.09493 
1 1 1   -5   25   14 o  125.896   6.4747  182.743   18.624  199.761   29.039  170.851   24.273  131.180   9.7254  121.413   8.7803 9.766953 13.10260 
1 1 1   -5   25   15 o  369.182   10.390  1577.44   87.845  1372.51  128.398  1757.78  120.446  341.863   16.432  388.434   13.547 -46.57120 21.29597 
1 1 1   -5   25   16 o  228.649   8.0477  603.439   42.118  470.758   63.580  707.193   56.223  200.478   13.921  247.109   9.9452 -46.63123 17.10822 
1 1 1   -5   25   17 o  324.483   9.3173  1217.96   69.236  1298.43  103.277  1152.26   93.309  333.366   13.542  314.255   12.980 19.11087 18.75826 
1 1 1   -5   25   18 o  279.376   11.631  908.595   74.327   0.0000   0.0000  908.595   74.327  ?   ?   279.376   11.631 0.000000 11.63082 
1 1 1   -5   25   19 o  177.573   11.634  368.625   47.100  368.625   47.100   0.0000   0.0000  177.573   11.634  ?   ?  0.000000 11.63431 
1 1 1   -5   26    1 o  135.201   9.1520  211.358   28.199  211.358   28.199   0.0000   0.0000  135.201   9.1520  ?   ?  0.000000 9.152013 
1 1 1   -5   26    2 o  237.050   7.5371  646.635   40.907  638.124   58.403  654.832   57.314  234.985   10.871  238.108   10.526 -3.122986 15.13196 
1 1 1   -5   26    3 o   82.521   6.2466   78.663   11.729   70.689   16.735   86.363   16.444   77.760   9.5910   86.232   8.4260 -8.471802 12.76655 
1 1 1   -5   26    4 o  493.286   12.236  2812.50  138.365  3017.28  196.996  2613.11  194.385  508.740   16.915  472.892   17.964 35.84766 24.67382 
1 1 1   -5   26    5 o  372.966   9.8776  1604.64   84.380  1781.78  120.956  1436.70  117.769  391.968   13.481  351.546   14.645 40.42188 19.90550 
1 1 1   -5   26    6 o  170.340   9.1987  335.253   35.787   0.0000   0.0000  335.253   35.787  ?   ?   170.340   9.1987 0.000000 9.198655 
1 1 1   -5   26    7 o  300.311   12.093  1045.01   83.086   0.0000   0.0000  1045.01   83.086  ?   ?   300.311   12.093 0.000000 12.09328 
1 1 1   -5   26    8 o  253.628   11.643  745.513   67.515  745.513   67.515   0.0000   0.0000  253.628   11.643  ?   ?  0.000000 11.64301 
1 1 1   -5   26    9 o  522.475   13.125  3168.36  157.074  3036.46  224.742  3294.32  219.620  507.790   19.342  529.807   18.109 -22.01642 26.49599 
1 1 1   -5   26   10 o  176.886   9.3495  361.890   37.778   0.0000   0.0000  361.890   37.778  ?   ?   176.886   9.3495 0.000000 9.349483 
1 1 1   -5   26   11 o   94.864   6.1687  103.881   13.342  136.262   20.496   80.066   17.577  108.437   8.3082   82.776   9.4306 25.66105 12.56831 
1 1 1   -5   26   12 o  143.785   8.8090  239.282   28.897   0.0000   0.0000  239.282   28.897  ?   ?   143.785   8.8090 0.000000 8.809000 
1 1 1   -5   26   13 o  105.019   9.9818  128.564   23.742  128.564   23.742   0.0000   0.0000  105.019   9.9818  ?   ?  0.000000 9.981772 
1 1 1   -5   26   14 o  345.670   14.393  1396.47  113.806  1396.47  113.806   0.0000   0.0000  345.670   14.393  ?   ?  0.000000 14.39318 
1 1 1   -5   26   15 o  299.190   12.178  1041.86   83.354   0.0000   0.0000  1041.86   83.354  ?   ?   299.190   12.178 0.000000 12.17837 
1 1 1   -5   26   16 o  206.181   10.013  493.268   47.186   0.0000   0.0000  493.268   47.186  ?   ?   206.181   10.013 0.000000 10.01310 
1 1 1   -5   26   17 o  146.474   8.9428  248.922   29.885   0.0000   0.0000  248.922   29.885  ?   ?   146.474   8.9428 0.000000 8.942821 
1 1 1   -5   26   18 o   67.924   8.5722   54.176   13.051   0.0000   0.0000   54.176   13.051  ?   ?    67.924   8.5722 0.000000 8.572199 
1 1 1   -5   26   19 o   63.233   12.435   48.338   17.383   48.338   17.383   0.0000   0.0000   63.233   12.435  ?   ?  0.000000 12.43486 
1 1 1   -5   27    1 o  169.813   6.7010  331.935   26.035  330.112   37.442  333.641   36.226  168.954   9.7079  169.913   9.3362 -0.9596710 13.46879 
1 1 1   -5   27    2 o  118.054   8.9027  161.423   23.916  161.423   23.916   0.0000   0.0000  118.054   8.9027  ?   ?  0.000000 8.902699 
1 1 1   -5   27    3 o  362.103   13.965  1523.56  115.703  1523.56  115.703   0.0000   0.0000  362.103   13.965  ?   ?  0.000000 13.96458 
1 1 1   -5   27    4 o  247.790   7.7634  707.219   44.045  716.614   63.246  698.371   61.374  248.800   11.117  245.648   10.926 3.151947 15.58722 
1 1 1   -5   27    5 o  103.897   6.0858  124.462   14.432  138.525   21.309  112.546   19.615  109.332   8.5703   98.449   8.7834 10.88319 12.27182 
1 1 1   -5   27    6 o  320.030   8.9921  1181.48   65.905  1247.02   94.933  1120.50   91.567  327.780   12.658  310.611   12.887 17.16837 18.06376 
1 1 1   -5   27    8 o  422.722   15.495  2087.47  149.902   0.0000   0.0000  2087.47  149.902  ?   ?   422.722   15.495 0.000000 15.49487 
1 1 1   -5   27    9 o  140.203   8.7812  227.522   28.082   0.0000   0.0000  227.522   28.082  ?   ?   140.203   8.7812 0.000000 8.781172 
1 1 1   -5   27   10 o  419.007   10.996  2033.04  105.528  2020.06  151.946  2045.14  146.671  415.326   15.989  418.260   15.323 -2.934418 22.14547 
1 1 1   -5   27   11 o  346.002   9.4693  1383.34   75.039  1556.87  108.982  1226.91  103.474  365.788   13.017  324.302   13.951 41.48599 19.08079 
1 1 1   -5   27   12 o   63.059   6.4221   46.210   9.1543   70.767   14.590   30.265   11.756   77.911   8.2962   50.222   10.548 27.68864 13.41933 
1 1 1   -5   27   13 o  162.429   6.9348  304.294   25.763  282.460   38.699  321.671   34.525  155.761   10.907  166.651   9.0713 -10.89005 14.18622 
1 1 1   -5   27   14 o   77.789   10.275   71.256   17.875   71.256   17.875   0.0000   0.0000   77.789   10.275  ?   ?  0.000000 10.27464 
1 1 1   -5   27   15 o   78.137   7.0367   70.901   12.470   75.341   21.505   68.653   15.305   79.593   12.172   76.578   8.8829 3.015511 15.06876 
1 1 1   -5   27   16 o  211.469   7.6187  516.620   36.874  526.679   56.536  509.173   48.644  212.418   11.655  209.299   10.169 3.118622 15.46721 
1 1 1   -5   27   17 o   81.038   12.359   78.381   22.234   78.381   22.234   0.0000   0.0000   81.038   12.359  ?   ?  0.000000 12.35870 
1 1 1   -5   27   18 o  120.807   8.5735  169.877   23.590   0.0000   0.0000  169.877   23.590  ?   ?   120.807   8.5735 0.000000 8.573539 
1 1 1   -5   27   19 o  139.545   11.393  229.434   36.128  229.434   36.128   0.0000   0.0000  139.545   11.393  ?   ?  0.000000 11.39253 
1 1 1   -5   27   20 o  144.456   11.544  246.805   37.912  246.805   37.912   0.0000   0.0000  144.456   11.544  ?   ?  0.000000 11.54425 
1 1 1   -5   28    1 o  322.340   8.9899  1198.62   66.366  1227.51   94.400  1170.38   93.320  325.181   12.688  317.461   12.849 7.720276 18.05774 
1 1 1   -5   28    2 o  262.417   7.9689  793.610   47.884  807.125   68.237  780.500   67.210  263.925   11.304  259.523   11.324 4.402313 16.00084 
1 1 1   -5   28    3 o  272.980   11.752  864.250   73.373  864.250   73.373   0.0000   0.0000  272.980   11.752  ?   ?  0.000000 11.75229 
1 1 1   -5   28    4 o  157.030   9.5156  285.562   34.094  285.562   34.094   0.0000   0.0000  157.030   9.5156  ?   ?  0.000000 9.515616 
1 1 1   -5   28    5 o  279.855   8.3359  903.237   53.419  890.924   76.743  914.812   74.405  276.999   12.115  280.849   11.581 -3.850067 16.75986 
1 1 1   -5   28    6 o  279.002   12.121  904.109   77.341  904.109   77.341   0.0000   0.0000  279.002   12.121  ?   ?  0.000000 12.12113 
1 1 1   -5   28    7 o  102.603   6.2709  121.495   14.680  111.981   22.094  129.014   19.642   97.957   9.9777  105.498   8.1856 -7.540367 12.90580 
1 1 1   -5   28    8 o  108.004   8.4612  135.297   20.782   0.0000   0.0000  135.297   20.782  ?   ?   108.004   8.4612 0.000000 8.461176 
1 1 1   -5   28    9 o  190.213   9.6743  419.037   42.047   0.0000   0.0000  419.037   42.047  ?   ?   190.213   9.6743 0.000000 9.674276 
1 1 1   -5   28   10 o  185.733   6.9498  397.641   29.539  493.137   43.961  319.035   39.884  206.426   9.3137  165.696   10.555 40.72981 14.07664 
1 1 1   -5   28   11 f  294.214   8.6873  999.989   58.529  1026.57   85.455  976.502   80.328  296.838   12.587  289.666   12.124 7.172241 17.47579 
1 1 1   -5   28   12 o  294.960   8.7593  1005.64   59.163  1013.12   86.429  999.041   81.157  294.654   12.826  292.876   12.114 1.777893 17.64228 
1 1 1   -5   28   13 o  206.434   7.5228  491.979   35.541  422.142   52.833  549.706   48.035  190.072   12.189  217.734   9.6474 -27.66151 15.54527 
1 1 1   -5   28   14 o  101.783   6.7856  119.870   15.743  155.207   25.514   98.146   20.005  115.366   9.7380   91.569   9.6759 23.79629 13.72771 
1 1 1   -5   28   15 o  359.063   15.014  1521.13  123.312  1521.13  123.312   0.0000   0.0000  359.063   15.014  ?   ?  0.000000 15.01399 
1 1 1   -5   28   16 o  177.112   7.2121  362.679   29.221  370.824   45.590  357.000   38.070  178.013   11.229  175.159   9.5166 2.853851 14.71920 
1 1 1   -5   28   17 o   40.570   8.2619   19.741   7.4226   30.951   13.231   14.594   8.9664   50.460   11.671   35.123   10.400 15.33630 15.63254 
1 1 1   -5   28   18 o  134.494   11.237  213.336   34.328  213.336   34.328   0.0000   0.0000  134.494   11.237  ?   ?  0.000000 11.23660 
1 1 1   -5   29    1 o  266.025   8.0334  816.065   48.936  904.689   69.886  730.809   68.545  279.409   10.932  250.807   11.956 28.60182 16.20025 
1 1 1   -5   29    2 o  153.630   6.5432  271.950   22.992  286.211   32.896  258.330   32.147  157.227   9.1664  149.300   9.4410 7.927795 13.15881 
1 1 1   -5   29    3 o  233.965   7.5876  631.041   40.642  583.549   58.095  676.564   56.878  224.181   11.341  241.695   10.289 -17.51413 15.31285 
1 1 1   -5   29    4 o  198.214   10.273  455.470   46.522  455.470   46.522   0.0000   0.0000  198.214   10.273  ?   ?  0.000000 10.27324 
1 1 1   -5   29    5 o   50.017   10.276   29.973   11.388   29.973   11.388   0.0000   0.0000   50.017   10.276  ?   ?  0.000000 10.27570 
1 1 1   -5   29    6 o   87.424   6.4578   88.391   12.851   82.741   18.439   93.727   17.920   84.072   9.7479   89.704   8.8283 -5.631554 13.15142 
1 1 1   -5   29    7 o   56.173   8.9877   37.317   11.184   0.0000   0.0000   37.317   11.184  ?   ?    56.173   8.9877 0.000000 8.987682 
1 1 1   -5   29    8 o  233.328   7.5998  627.977   40.596  734.018   59.452  535.336   55.569  251.626   10.328  214.564   11.337 37.06139 15.33676 
1 1 1   -5   29    9 o  225.248   10.416  588.800   53.637   0.0000   0.0000  588.800   53.637  ?   ?   225.248   10.416 0.000000 10.41561 
1 1 1   -5   29   10 o   82.881   8.4224   80.097   15.781   0.0000   0.0000   80.097   15.781  ?   ?    82.881   8.4224 0.000000 8.422417 
1 1 1   -5   29   11 o  249.041   8.1082  716.596   46.229  643.233   67.731  780.581   63.254  234.591   12.641  259.191   10.668 -24.59966 16.54115 
1 1 1   -5   29   12 o  195.767   7.2979  442.477   32.695  430.755   48.483  452.253   44.278  192.259   11.047  197.350   9.8178 -5.090378 14.77900 
1 1 1   -5   29   13 o  130.089   6.8206  195.591   20.270  227.434   31.631  173.405   26.403  139.690   9.9425  121.974   9.5178 17.71637 13.76378 
1 1 1   -5   29   14 o  218.582   7.6082  552.511   38.066  630.735   57.813  492.648   50.575  232.515   10.876  205.467   10.775 27.04776 15.31000 
1 1 1   -5   29   15 o  108.778   11.576  139.760   28.425  139.760   28.425   0.0000   0.0000  108.778   11.576  ?   ?  0.000000 11.57637 
1 1 1   -5   29   16 o  107.038   8.6168  133.774   20.965   0.0000   0.0000  133.774   20.965  ?   ?   107.038   8.6168 0.000000 8.616835 
1 1 1   -5   29   17 o   54.402   7.3143   34.862   8.8910   25.273   15.552   39.518   10.836   45.816   13.729   57.746   8.4347 -11.92953 16.11328 
1 1 1   -5   29   18 o   99.073   6.7091  114.121   15.148  135.668   26.051  103.116   18.619  106.942   10.773   93.672   8.7725 13.27050 13.89289 
1 1 1   -5   30    1 o  278.399   8.2559  894.530   52.632  941.222   74.881  848.941   73.992  284.670   11.498  270.180   11.976 14.48999 16.60220 
1 1 1   -5   30    2 o  163.643   6.6706  308.671   24.972  320.440   35.690  297.384   34.953  166.288   9.4006  160.143   9.5643 6.144363 13.41077 
1 1 1   -5   30    3 o   42.047   8.6394   21.140   8.0488   27.845   11.682   15.082   11.105   48.098   10.854   36.490   11.714 11.60827 15.96956 
1 1 1   -5   30    4 o   78.955   9.8835   73.185   17.498   73.185   17.498   0.0000   0.0000   78.955   9.8835  ?   ?  0.000000 9.883485 
1 1 1   -5   30    5 o  161.475   9.7531  302.618   35.935  302.618   35.935   0.0000   0.0000  161.475   9.7531  ?   ?  0.000000 9.753132 
1 1 1   -5   30    7 o  109.027   6.4033  137.278   15.934  137.296   23.491  137.263   21.685  108.542   9.5374  108.665   8.7798 -0.1224060 12.96329 
1 1 1   -5   30    8 o  100.743   6.3558  117.285   14.604  129.224   22.141  108.091   19.429  105.308   9.2656   96.308   8.9010 8.999664 12.84830 
1 1 1   -5   30    9 o  102.023   6.3702  120.296   14.824  106.438   22.287  131.293   19.854   95.262   10.373  106.325   8.2088 -11.06243 13.22778 
1 1 1   -5   30   10 o  133.521   9.0815  207.182   27.632   0.0000   0.0000  207.182   27.632  ?   ?   133.521   9.0815 0.000000 9.081482 
1 1 1   -5   30   11 f  107.458   8.9105  134.527   21.753   0.0000   0.0000  134.527   21.753  ?   ?   107.458   8.9105 0.000000 8.910481 
1 1 1   -5   30   12 o   87.853   6.6600   89.494   13.313  101.723   20.485   80.551   17.517   93.128   9.7388   82.832   9.3906 10.29630 13.52882 
1 1 1   -5   30   13 o  164.282   6.9897  312.103   26.263  373.016   40.402  267.525   34.562  178.864   9.8917  151.354   10.018 27.51039 14.07827 
1 1 1   -5   30   14 f   97.426   8.7098  110.980   19.248   0.0000   0.0000  110.980   19.248  ?   ?    97.426   8.7098 0.000000 8.709830 
1 1 1   -5   30   15 o  133.626   6.8183  206.934   20.818  245.145   33.207  182.195   26.720  144.571   10.083  124.730   9.4141 19.84113 13.79454 
1 1 1   -5   30   16 o   27.214   11.646  -0.0006   12.928  -0.0006   12.928   0.0000   0.0000   27.214   11.646  ?   ?  0.000000 11.64628 
1 1 1   -5   30   17 o   62.638   13.060   48.357   18.145   48.357   18.145   0.0000   0.0000   62.638   13.060  ?   ?  0.000000 13.05966 
1 1 1   -5   30   18 o   86.131   6.7218   86.540   13.167  121.997   23.252   69.802   15.976  101.349   10.144   76.660   9.2793 24.68890 13.74783 
1 1 1   -5   31    1 o  276.792   8.2567  884.892   52.333  904.070   74.486  866.197   73.542  278.724   11.683  272.776   11.789 5.947784 16.59721 
1 1 1   -5   31    2 o  176.322   6.8353  358.558   27.577  359.481   39.442  357.676   38.571  175.978   9.8158  175.578   9.6196 0.4000092 13.74363 
1 1 1   -5   31    3 o   89.428   9.5581   93.547   19.292   93.547   19.292   0.0000   0.0000   89.428   9.5581  ?   ?  0.000000 9.558139 
1 1 1   -5   31    4 o  119.442   6.4405  164.710   17.570  174.172   25.494  156.150   24.248  122.398   9.1521  115.847   9.2059 6.551407 12.98114 
1 1 1   -5   31    5 o  176.911   9.5959  363.353   38.771   0.0000   0.0000  363.353   38.771  ?   ?   176.911   9.5959 0.000000 9.595886 
1 1 1   -5   31    6 o  104.958   9.4195  128.519   22.423  128.519   22.423   0.0000   0.0000  104.958   9.4195  ?   ?  0.000000 9.419492 
1 1 1   -5   31    7 o   76.194   9.9534   68.401   16.970   68.401   16.970   0.0000   0.0000   76.194   9.9534  ?   ?  0.000000 9.953381 
1 1 1   -5   31    8 o  184.975   7.0891  395.109   30.005  388.644   44.027  400.715   41.002  182.633   10.561  185.700   9.6647 -3.066956 14.31564 
1 1 1   -5   31    9 o  213.217   7.4979  525.464   36.592  513.237   53.528  536.190   50.136  209.654   11.178  214.624   10.219 -4.969742 15.14512 
1 1 1   -5   31   10 o  104.521   6.5856  126.462   15.700  131.039   23.260  122.631   21.278  105.811   9.6966  102.450   9.1562 3.361877 13.33643 
1 1 1   -5   31   11 o  142.960   9.1380  238.094   29.791   0.0000   0.0000  238.094   29.791  ?   ?   142.960   9.1380 0.000000 9.138039 
1 1 1   -5   31   12 o   28.053   10.522   6.9142   9.1505   0.0000   0.0000   6.9142   9.1505  ?   ?    28.053   10.522 0.000000 10.52179 
1 1 1   -5   31   13 o   94.836   10.422  106.305   22.285  106.305   22.285   0.0000   0.0000   94.836   10.422  ?   ?  0.000000 10.42180 
1 1 1   -5   31   14 o   72.077   7.3192   60.793   11.926   70.074   20.037   55.700   14.841   76.288   11.841   68.410   9.7384 7.878410 15.33106 
1 1 1   -5   31   15 o   70.586   7.2832   58.394   11.616  101.913   19.945   36.055   14.290   92.881   9.5010   54.232   11.828 38.64903 15.17133 
1 1 1   -5   31   16 f   48.619   13.961   29.183   16.378   29.183   16.378   0.0000   0.0000   48.619   13.961  ?   ?  0.000000 13.96111 
1 1 1   -5   31   18 o   45.464   7.7014   24.762   7.7405   44.928   14.787   17.150   9.0846   60.609   11.049   37.458   10.273 23.15107 15.08716 
1 1 1   -5   31   19 o   71.952   12.324   63.929   19.597   63.929   19.597   0.0000   0.0000   71.952   12.324  ?   ?  0.000000 12.32411 
1 1 1   -5   31   20 o  128.077   11.826  199.408   34.330  199.408   34.330   0.0000   0.0000  128.077   11.826  ?   ?  0.000000 11.82595 
1 1 1   -5   32    1 o  170.351   9.5706  337.142   37.225   0.0000   0.0000  337.142   37.225  ?   ?   170.351   9.5706 0.000000 9.570566 
1 1 1   -5   32    2 o   35.885   11.164   14.902   10.158   14.902   10.158   0.0000   0.0000   35.885   11.164  ?   ?  0.000000 11.16394 
1 1 1   -5   32    3 o  111.600   6.4319  143.929   16.386  130.823   23.420  156.496   22.933  105.801   9.7663  116.011   8.6861 -10.21061 13.07019 
1 1 1   -5   32    4 o  151.329   9.2725  266.177   32.013   0.0000   0.0000  266.177   32.013  ?   ?   151.329   9.2725 0.000000 9.272455 
1 1 1   -5   32    5 o  238.137   7.7659  655.536   42.339  606.754   60.979  700.943   58.831  227.868   11.713  245.416   10.481 -17.54793 15.71749 
1 1 1   -5   32    6 o  141.584   6.5786  231.542   21.294  246.834   31.103  218.050   29.215  145.635   9.3657  136.844   9.3693 8.791245 13.24767 
1 1 1   -5   32    7 o  186.646   10.467  406.546   44.607  406.546   44.607   0.0000   0.0000  186.646   10.467  ?   ?  0.000000 10.46711 
1 1 1   -5   32    8 o  254.662   11.921  760.335   69.400  760.335   69.400   0.0000   0.0000  254.662   11.921  ?   ?  0.000000 11.92077 
1 1 1   -5   32    9 o   82.257   7.3500   78.817   13.714   68.643   18.563   91.041   20.348   75.937   10.982   87.826   10.302 -11.88907 15.05803 
1 1 1   -5   32   10 o   42.524   9.4127   21.842   8.9331   15.260   13.408   27.097   11.979   37.501   12.896   47.197   11.235 -9.696270 17.10351 
1 1 1   -5   32   11 o  136.986   6.7586  217.437   21.159  220.461   32.002  215.089   28.203  136.984   10.265  135.644   9.1227 1.340042 13.73331 
1 1 1   -5   32   12 o   89.279   8.9085   93.725   17.990   0.0000   0.0000   93.725   17.990  ?   ?    89.279   8.9085 0.000000 8.908472 
1 1 1   -5   32   13 o   33.624   10.832   13.019   9.4903   0.0000   0.0000   13.019   9.4903  ?   ?    33.624   10.832 0.000000 10.83244 
1 1 1   -5   32   14 o   38.029   9.3973   17.605   8.1446   29.553   15.209   12.801   9.6439   48.868   13.247   33.440   10.931 15.42796 17.17484 
1 1 1   -5   32   15 o   64.913   7.2997   49.598   10.675   67.209   18.756   41.160   12.982   74.506   11.339   58.348   10.069 16.15758 15.16420 
1 1 1   -5   32   16 o   71.637   7.1558   60.312   11.595  103.809   20.993   41.220   13.908   93.270   9.9730   58.080   10.845 35.19004 14.73320 
1 1 1   -5   32   17 o  142.723   11.467  245.135   37.204  245.135   37.204   0.0000   0.0000  142.723   11.467  ?   ?  0.000000 11.46740 
1 1 1   -5   32   18 o   18.544   7.4138   2.0590   4.7677   0.0000   0.0000   2.0590   4.7677  ?   ?    18.544   7.4138 0.000000 7.413763 
1 1 1   -5   32   19 o   85.326   12.193   89.870   23.173   89.870   23.173   0.0000   0.0000   85.326   12.193  ?   ?  0.000000 12.19326 
1 1 1   -5   33    2 o   29.718   11.064   7.9295   10.081   0.0000   0.0000   7.9295   10.081  ?   ?    29.718   11.064 0.000000 11.06419 
1 1 1   -5   33    3 o   50.613   11.258   31.018   12.725   0.0000   0.0000   31.018   12.725  ?   ?    50.613   11.258 0.000000 11.25775 
1 1 1   -5   33    4 f  211.602   10.723  523.072   51.845  523.072   51.845   0.0000   0.0000  211.602   10.723  ?   ?  0.000000 10.72273 
1 1 1   -5   33    5 o  112.012   6.4449  145.189   16.479  135.901   23.833  153.698   22.811  107.689   9.7598  114.815   8.7322 -7.125443 13.09603 
1 1 1   -5   33    6 o   99.278   6.5340  114.222   14.788  107.788   21.341  120.165   20.510   95.753   9.8633  101.374   8.9164 -5.621262 13.29609 
1 1 1   -5   33    7 o  409.423   11.002  1962.10  103.172  1839.32  147.783  2078.84  144.102  391.350   16.510  417.664   15.075 -26.31372 22.35672 
1 1 1   -5   33    8 o   64.213   10.888   49.527   15.455   49.527   15.455   0.0000   0.0000   64.213   10.888  ?   ?  0.000000 10.88763 
1 1 1   -5   33    9 o   84.577   10.918   85.200   20.676   85.200   20.676   0.0000   0.0000   84.577   10.918  ?   ?  0.000000 10.91831 
1 1 1   -5   33   10 f  175.497   7.1717  357.517   28.792  351.549   42.781  362.458   38.929  172.631   10.865  175.802   9.6969 -3.170837 14.56305 
1 1 1   -5   33   11 o   97.687   6.8507  111.123   15.244  125.761   23.559  100.579   19.995  103.048   10.102   92.206   9.5996 10.84162 13.93592 
1 1 1   -5   33   12 o   72.893   7.1398   62.274   11.778   71.232   18.432   56.092   15.312   77.019   10.730   68.391   10.067 8.628769 14.71358 
1 1 1   -5   33   13 o   56.252   9.6983   38.196   12.055   0.0000   0.0000   38.196   12.055  ?   ?    56.252   9.6983 0.000000 9.698324 
1 1 1   -5   33   14 o  142.142   9.0854  238.352   29.450   0.0000   0.0000  238.352   29.450  ?   ?   142.142   9.0854 0.000000 9.085359 
1 1 1   -5   33   15 o   14.379   6.5225  -2.6536   4.6545   0.8075   11.470  -3.3358   5.0926   25.921   11.028   14.755   6.7428 11.16632 12.92583 
1 1 1   -5   33   16 o  113.256   11.496  155.451   29.434  155.451   29.434   0.0000   0.0000  113.256   11.496  ?   ?  0.000000 11.49571 
1 1 1   -5   33   17 o   70.105   13.124   61.736   20.317   61.736   20.317   0.0000   0.0000   70.105   13.124  ?   ?  0.000000 13.12427 
1 1 1   -5   33   18 o   84.304   6.7292   83.557   12.897  106.274   21.944   71.568   15.941   93.627   10.399   77.133   9.1961 16.49407 13.88188 
1 1 1   -5   33   19 o   54.993   14.153   39.318   17.947   39.318   17.947   0.0000   0.0000   54.993   14.153  ?   ?  0.000000 14.15327 
1 1 1   -5   34    1 o  118.955   6.5271  163.794   17.731  185.360   25.601  143.914   24.580  126.054   8.9170  110.785   9.7787 15.26853 13.23394 
1 1 1   -5   34    2 o   88.680   9.2919   92.383   18.610   0.0000   0.0000   92.383   18.610  ?   ?    88.680   9.2919 0.000000 9.291938 
1 1 1   -5   34    3 f   18.819   8.5858  -5.2675   8.2127   0.0000   0.0000  -5.2675   8.2127  ?   ?    18.819   8.5858 0.000000 8.585778 
1 1 1   -5   34    4 o  193.034   7.1276  431.583   31.487  427.246   45.435  435.591   43.676  190.940   10.419  193.003   9.9045 -2.063400 14.37577 
1 1 1   -5   34    5 o   94.724   6.4652  104.132   13.955  108.751   20.178   99.898   19.320   96.201   9.2640   92.165   9.2701 4.036133 13.10561 
1 1 1   -5   34    6 o  185.661   7.2749  399.919   30.903  371.150   44.153  427.547   43.268  177.515   10.902  191.003   9.9157 -13.48793 14.73715 
1 1 1   -5   34    7 o  124.740   6.8604  180.695   19.542  177.710   27.688  183.658   27.586  122.842   9.9164  124.962   9.7058 -2.120338 13.87578 
1 1 1   -5   34    8 o   81.545   7.3364   77.774   13.568   98.338   19.915   59.960   18.535   91.156   9.6777   70.290   11.929 20.86516 15.36081 
1 1 1   -5   34    9 f   89.780   11.250   96.675   22.648   96.675   22.648   0.0000   0.0000   89.780   11.250  ?   ?  0.000000 11.25035 
1 1 1   -5   34   10 o  168.473   7.1221  330.391   27.444  354.603   41.089  310.887   36.877  173.070   10.404  162.230   9.9638 10.84021 14.40571 
1 1 1   -5   34   11 o  142.860   6.8452  237.641   22.353  260.229   34.088  220.602   29.607  148.181   10.095  136.638   9.5112 11.54271 13.86993 
1 1 1   -5   34   12 f  165.236   7.0303  318.387   26.570  367.420   40.575  281.576   35.156  175.961   10.101  154.019   10.011 21.94260 14.22160 
1 1 1   -5   34   13 o  187.550   7.3240  411.185   31.429  406.514   47.321  414.871   42.040  184.059   11.269  186.935   9.8448 -2.876129 14.96363 
1 1 1   -5   34   14 o   37.268   9.9380   17.077   8.6458   0.0000   0.0000   17.077   8.6458  ?   ?    37.268   9.9380 0.000000 9.938023 
1 1 1   -5   34   15 o   50.798   8.0109   31.005   9.0200   43.789   16.930   25.938   10.659   58.884   12.899   45.750   10.399 13.13470 16.56926 
1 1 1   -5   34   16 o  122.479   6.8030  175.866   19.026  209.434   31.197  155.986   24.008  131.788   10.410  114.247   9.2457 17.54144 13.92338 
1 1 1   -5   34   17 o  108.223   6.7789  137.647   16.734  194.109   28.186  106.914   20.795  126.999   9.7561   94.047   9.7884 32.95202 13.82011 
1 1 1   -5   34   18 o   37.646   8.6267   17.487   7.2851   24.243   14.053   15.003   8.5193   43.653   13.044   34.852   10.088 8.800949 16.48943 
1 1 1   -5   34   19 o  109.842   12.383  151.304   30.638  151.304   30.638   0.0000   0.0000  109.842   12.383  ?   ?  0.000000 12.38278 
1 1 1   -5   35    1 o   73.237   9.5045   63.595   15.581   0.0000   0.0000   63.595   15.581  ?   ?    73.237   9.5045 0.000000 9.504480 
1 1 1   -5   35    2 o  188.720   7.0499  413.074   30.446  401.203   43.554  424.419   42.578  184.749   10.325  190.268   9.7944 -5.519516 14.23136 
1 1 1   -5   35    3 o  167.181   6.8677  324.225   26.264  310.491   37.989  336.802   36.353  162.409   10.256  169.530   9.3905 -7.120377 13.90546 
1 1 1   -5   35    4 o  107.648   9.0561  136.240   22.142   0.0000   0.0000  136.240   22.142  ?   ?   107.648   9.0561 0.000000 9.056121 
1 1 1   -5   35    5 o   70.364   7.7195   58.235   12.248   51.177   15.843   68.718   19.308   65.041   11.019   75.432   11.531 -10.39143 15.94933 
1 1 1   -5   35    6 o   84.691   7.0232   83.817   13.513   92.043   18.300   73.954   20.039   88.202   9.1848   78.238   11.517 9.963905 14.73082 
1 1 1   -5   35    7 o  186.051   7.3046  403.230   31.095  440.294   46.223  372.592   42.025  192.806   10.497  177.386   10.380 15.42046 14.76264 
1 1 1   -5   35    8 o   42.285   10.083   21.918   9.6355   20.514   13.873   23.226   13.393   41.372   13.072   43.494   12.666 -2.122681 18.20159 
1 1 1   -5   35    9 f  165.568   7.0493  319.610   26.695  344.392   39.804  299.351   35.988  170.306   10.243  158.909   9.9285 11.39751 14.26482 
1 1 1   -5   35   10 o  117.414   10.640  165.158   28.329  165.158   28.329   0.0000   0.0000  117.414   10.640  ?   ?  0.000000 10.64022 
1 1 1   -5   35   11 f  140.986   6.9702  232.325   22.458  252.015   33.795  216.753   30.054  145.277   10.213  134.908   9.7843 10.36940 14.14311 
1 1 1   -5   35   12 o  191.552   11.463  442.983   50.106  442.983   50.106   0.0000   0.0000  191.552   11.463  ?   ?  0.000000 11.46290 
1 1 1   -5   35   13 o   58.476   7.2987   40.619   9.5717   34.458   15.660   44.294   12.093   52.058   13.127   60.589   8.9781 -8.530102 15.90373 
1 1 1   -5   35   14 o   43.828   9.9127   23.799   9.7256   0.0000   0.0000   23.799   9.7256  ?   ?    43.828   9.9127 0.000000 9.912728 
1 1 1   -5   35   15 o   74.387   8.7818   66.538   14.687   0.0000   0.0000   66.538   14.687  ?   ?    74.387   8.7818 0.000000 8.781761 
1 1 1   -5   35   16 o   48.823   13.954   30.938   16.399   30.938   16.399   0.0000   0.0000   48.823   13.954  ?   ?  0.000000 13.95422 
1 1 1   -5   35   17 o   46.606   14.338   28.220   16.809   28.220   16.809   0.0000   0.0000   46.606   14.338  ?   ?  0.000000 14.33753 
1 1 1   -5   35   18 o  106.232   12.219  141.924   29.216  141.924   29.216   0.0000   0.0000  106.232   12.219  ?   ?  0.000000 12.21892 
1 1 1   -5   35   19 o   26.560   11.122   2.8675   11.372   2.8675   11.372   0.0000   0.0000   26.560   11.122  ?   ?  0.000000 11.12231 
1 1 1   -5   36    1 o   59.637   7.4777   41.984   9.9989   47.660   14.389   36.683   13.905   62.843   10.347   54.681   11.460 8.162151 15.44011 
1 1 1   -5   36    2 o   87.144   6.4387   88.496   12.772   93.376   18.530   84.080   17.628   88.779   9.2400   84.183   9.2884 4.595665 13.10159 
1 1 1   -5   36    3 o   73.269   7.8420   63.287   12.967   58.484   17.004   69.962   20.046   69.463   11.048   75.796   11.931 -6.332550 16.26014 
1 1 1   -5   36    4 o   71.080   7.3160   59.422   11.751   67.631   15.374   47.888   18.225   75.393   9.0778   61.984   13.229 13.40830 16.04375 
1 1 1   -5   36    5 o  218.122   10.716  565.952   53.419   0.0000   0.0000  565.952   53.419  ?   ?   218.122   10.716 0.000000 10.71584 
1 1 1   -5   36    6 o  138.652   7.0473  224.430   22.326  263.789   33.776  193.885   29.754  149.046   9.9420  127.539   10.263 21.50637 14.28910 
1 1 1   -5   36    7 o   53.035   9.2161   34.044   10.798   22.983   15.470   44.553   15.080   43.462   13.813   60.163   11.350 -16.70115 17.87756 
1 1 1   -5   36    8 o   69.552   7.5128   57.191   11.789   63.023   17.703   52.544   15.803   71.841   11.107   65.550   10.899 6.290565 15.56107 
1 1 1   -5   36    9 o   62.136   8.1552   46.082   11.336   53.067   17.074   40.574   15.160   65.471   11.810   57.012   11.981 8.459129 16.82330 
1 1 1   -5   36   10 o  107.541   6.9488  135.676   17.039  147.642   25.817  126.441   22.681  110.735   10.288  102.666   9.7539 8.069099 14.17662 
1 1 1   -5   36   11 o   79.992   11.461   78.721   20.418   78.721   20.418   0.0000   0.0000   79.992   11.461  ?   ?  0.000000 11.46145 
1 1 1   -5   36   12 f   53.916   7.9802   34.947   9.5661   51.316   15.273   24.382   12.271   64.533   10.699   43.969   11.890 20.56404 15.99515 
1 1 1   -5   36   13 o   59.294   7.2502   41.891   9.6503   51.867   15.798   35.952   12.189   64.617   11.062   53.868   10.245 10.74955 15.07731 
1 1 1   -5   36   14 o   57.125   7.2809   38.998   9.3185   36.590   15.399   40.390   11.705   53.313   12.768   57.490   9.1907 -4.176991 15.73199 
1 1 1   -5   36   15 o   70.735   8.8826   60.666   14.087   0.0000   0.0000   60.666   14.087  ?   ?    70.735   8.8826 0.000000 8.882599 
1 1 1   -5   36   16 o   13.894   6.1929  -1.4580   3.9942 -14.8585   12.104   0.1796   4.2312   19.814   9.4690   15.749   6.6990 4.064239 11.59908 
1 1 1   -5   36   17 o   42.054   14.313   22.293   16.507   22.293   16.507   0.0000   0.0000   42.054   14.313  ?   ?  0.000000 14.31343 
1 1 1   -5   36   18 o   69.259   13.926   63.300   21.344   63.300   21.344   0.0000   0.0000   69.259   13.926  ?   ?  0.000000 13.92642 
1 1 1   -5   37    1 o   59.470   10.868   43.307   14.271   43.307   14.271   0.0000   0.0000   59.470   10.868  ?   ?  0.000000 10.86848 
1 1 1   -5   37    2 o  106.940   6.7887  133.662   16.557  129.763   22.641  138.144   24.273  104.378   9.5686  107.557   9.9575 -3.178810 13.80979 
1 1 1   -5   37    3 o   53.427   8.7590   34.405   10.356   21.762   13.821   50.595   15.640   42.153   13.007   64.281   11.009 -22.12748 17.04015 
1 1 1   -5   37    4 o  130.607   6.7947  199.359   20.274  185.986   28.816  212.468   28.530  124.660   10.172  133.708   9.3670 -9.047516 13.82763 
1 1 1   -5   37    5 o   54.229   9.1456   35.644   10.965   21.970   16.491   46.481   14.681   42.798   14.306   61.530   10.802 -18.73176 17.92653 
1 1 1   -5   37    6 o   89.910   9.7997   97.193   19.872   0.0000   0.0000   97.193   19.872  ?   ?    89.910   9.7997 0.000000 9.799726 
1 1 1   -5   37    7 o   37.115   10.168   17.005   8.9057   8.3732   13.235   24.146   12.039   31.883   12.475   43.878   11.739 -11.99478 17.12992 
1 1 1   -5   37    8 o   96.700   6.9013  109.928   15.198  133.329   22.844   91.345   20.357  105.389   9.5593   86.691   10.454 18.69718 14.16584 
1 1 1   -5   37    9 o   50.232   8.7254   30.695   9.6833   34.286   14.623   27.890   12.923   51.927   12.446   46.940   11.973 4.987385 17.27016 
1 1 1   -5   37   10 o   28.466   9.7631   9.0611   7.6828   13.942   11.314   4.8841   10.466   34.683   11.849   27.211   10.948 7.471556 16.13249 
1 1 1   -5   37   11 o   27.205   11.189   3.9009   11.219   3.9009   11.219   0.0000   0.0000   27.205   11.189  ?   ?  0.000000 11.18851 
1 1 1   -5   37   12 o   25.287   10.683   1.7456   10.639   1.7456   10.639   0.0000   0.0000   25.287   10.683  ?   ?  0.000000 10.68329 
1 1 1   -5   37   13 o   81.665   6.8767   79.032   12.755   80.554   20.502   78.071   16.291   80.222   11.474   80.241   9.0119 -0.1870728E-01 14.59027 
1 1 1   -5   37   14 o   66.574   6.9894   52.827   10.508   65.785   17.218   45.136   13.265   72.689   10.648   60.314   9.9399 12.37466 14.56668 
1 1 1   -5   37   15 o   38.255   10.080   18.495   8.9627   0.0000   0.0000   18.495   8.9627  ?   ?    38.255   10.080 0.000000 10.08036 
1 1 1   -5   38    1 o   16.367   7.3869  -2.9072   5.8818  -1.4661   6.6781  -7.8919   12.420   18.543   8.1477   22.765   10.451 -4.221647 13.25135 
1 1 1   -5   38    2 o   82.097   10.027   81.586   18.480   81.586   18.480   0.0000   0.0000   82.097   10.027  ?   ?  0.000000 10.02694 
1 1 1   -5   38    3 o  101.420   6.6950  120.696   15.479  134.348   22.124  107.607   21.664  105.969   9.1983   94.310   10.182 11.65996 13.72123 
1 1 1   -5   38    4 o   49.247   10.352   30.113   11.316   32.920   18.170   28.335   14.463   50.457   14.770   47.160   12.973 3.297268 19.65800 
1 1 1   -5   38    5 o   56.386   9.2804   38.767   11.579   60.561   18.373   24.407   14.913   69.619   11.942   43.988   13.500 25.63061 18.02348 
1 1 1   -5   38    6 f   92.375   7.3732  100.946   15.484  125.152   24.098   83.924   20.208  101.373   10.522   82.637   10.935 18.73647 15.17579 
1 1 1   -5   38    7 f   26.951   11.016   4.0847   10.792   0.0000   0.0000   4.0847   10.792  ?   ?    26.951   11.016 0.000000 11.01632 
1 1 1   -5   38    8 o   75.680   7.6418   68.280   13.077   51.544   19.226   82.686   17.838   63.024   13.699   82.481   9.6138 -19.45641 16.73597 
1 1 1   -5   38    9 f   39.490   9.8284   19.530   8.8622   18.138   13.115   20.700   12.022   38.485   12.755   40.454   12.059 -1.968719 17.55332 
1 1 1   -5   38   10 o   32.580   9.9550   13.006   8.1210   11.617   13.063   13.880   10.368   33.533   12.573   34.063   11.343 -0.5302238 16.93325 
1 1 1   -5   38   11 o  100.629   6.8974  119.942   15.815  141.357   24.133  103.821   20.938  107.511   9.9028   91.907   10.104 15.60403 14.14796 
1 1 1   -5   38   12 o   94.339   11.317  111.468   23.986  111.468   23.986   0.0000   0.0000   94.339   11.317  ?   ?  0.000000 11.31658 
1 1 1   -5   38   13 o   33.837   9.2793   14.326   7.4125   22.272   11.995   9.4164   9.4282   41.534   11.955   29.574   10.753 11.95950 16.07888 
1 1 1   -5   38   14 o   23.093   8.4322   5.3980   5.8070   15.399   10.607   1.1181   6.9392   35.274   11.460   20.529   8.6481 14.74504 14.35651 
1 1 1   -5   38   15 o   28.106   11.768   3.7717   12.729   3.7717   12.729   0.0000   0.0000   28.106   11.768  ?   ?  0.000000 11.76834 
1 1 1   -5   39    1 o   22.958   8.7430   4.5960   6.3738   8.4058   7.8602  -2.7194   10.892   27.895   9.8560   23.188   10.287 4.706995 14.24661 
1 1 1   -5   39    2 o   79.591   7.2565   75.148   13.095   65.326   17.972   86.262   19.118   72.515   11.169   84.045   10.127 -11.53031 15.07650 
1 1 1   -5   39    3 o   94.533   12.202  111.818   25.826  111.818   25.826   0.0000   0.0000   94.533   12.202  ?   ?  0.000000 12.20175 
1 1 1   -5   39    4 o   55.569   9.6135   38.066   11.804   59.752   18.523   23.241   15.316   68.670   12.214   42.847   13.757 25.82368 18.39697 
1 1 1   -5   39    5 o   31.207   10.841   11.058   9.4849   6.6802   15.630   13.610   11.933   32.222   13.224   34.480   12.147 -2.258419 17.95638 
1 1 1   -5   39    6 o   65.763   8.7480   52.556   12.861   74.321   19.870   36.862   16.873   76.882   11.638   52.875   13.782 24.00652 18.03808 
1 1 1   -5   39    7 f   26.696   9.8920   7.1139   8.0399   12.731   11.917   2.4216   10.892   33.691   12.111   25.848   10.859 7.842709 16.26577 
1 1 1   -5   39    8 o   48.665   11.987   30.651   13.284   0.0000   0.0000   30.651   13.284  ?   ?    48.665   11.987 0.000000 11.98729 
1 1 1   -5   39    9 o   32.026   9.9430   12.601   8.0625   24.527   12.230   3.4329   10.723   43.517   11.913   26.225   10.876 17.29251 16.13123 
1 1 1   -5   39   10 o   83.885   7.1673   83.996   13.651  105.249   21.415   69.447   17.717   92.116   10.318   74.439   10.689 17.67754 14.85627 
1 1 1   -5   39   11 f   33.851   9.9588   14.364   8.2433   35.120   13.635   2.4071   10.349   52.055   11.710   25.175   10.581 26.87965 15.78229 
1 1 1   -5   39   12 o   36.574   9.7423   16.934   8.3143   26.185   14.401   12.309   10.183   44.498   13.182   32.357   11.234 12.14103 17.31903 
1 1 1   -5   39   13 o   56.231   12.927   41.948   16.314   41.948   16.314   0.0000   0.0000   56.231   12.927  ?   ?  0.000000 12.92684 
1 1 1   -5   39   14 o   23.100   10.016   0.0001   9.8061   0.0001   9.8061   0.0000   0.0000   23.100   10.016  ?   ?  0.000000 10.01597 
1 1 1   -5   39   15 o   24.444   10.840  -1.8021   12.084  -1.8021   12.084   0.0000   0.0000   24.444   10.840  ?   ?  0.000000 10.84045 
1 1 1   -5   40    1 o  102.428   7.5293  125.081   17.556  135.728   26.763  117.040   23.260  104.236   11.385   97.258   10.604 6.978363 15.55820 
1 1 1   -5   40    2 o   87.359   7.7037   91.369   15.270   87.855   23.059   94.113   20.379   82.888   12.525   87.198   10.399 -4.309502 16.27984 
1 1 1   -5   40    3 o   21.208   9.4717  -2.8670   9.3935  -0.4048   16.337  -4.0831   11.481   29.183   12.786   23.027   10.363 6.156530 16.45798 
1 1 1   -5   40    4 o   33.286   12.947   10.601   14.186   10.601   14.186   0.0000   0.0000   33.286   12.947  ?   ?  0.000000 12.94656 
1 1 1   -5   40    5 o   30.271   10.940   10.054   9.7409   18.468   16.151   5.2429   12.212   39.155   14.096   28.583   11.705 10.57275 18.32188 
1 1 1   -5   40    6 f   44.675   10.479   25.492   10.546   27.407   17.404   24.382   13.257   45.364   14.674   43.154   12.611 2.210098 19.34858 
1 1 1   -5   40    7 o   22.382   9.0718   3.0803   7.2454   6.6539   11.355   0.6260   9.4102   28.739   11.457   23.099   9.9118 5.639984 15.14974 
1 1 1   -5   40    8 o   20.000   8.6243  -0.0331   7.1912  -2.9213   10.980   2.1361   9.5160   22.909   10.236   24.125   10.143 -1.215902 14.40998 
1 1 1   -5   40    9 o   20.948   9.3288  -2.3704   9.0436   0.0000   0.0000  -2.3704   9.0436  ?   ?    20.948   9.3288 0.000000 9.328799 
1 1 1   -5   40   10 o   28.260   9.8621   9.1092   7.8534   6.9966   12.897   10.354   9.9007   30.009   12.125   30.482   11.028 -0.4724483 16.38989 
1 1 1   -5   40   11 o   50.537   8.7337   31.727   9.7524   51.571   15.758   19.408   12.416   63.333   11.266   38.753   12.381 24.58010 16.73959 
1 1 1   -5   40   12 o   40.720   9.6049   21.151   8.8196   26.280   14.102   17.856   11.303   44.236   13.029   37.242   11.803 6.993782 17.58014 
1 1 1   -5   40   13 o   50.552   13.310   34.972   15.634   34.972   15.634   0.0000   0.0000   50.552   13.310  ?   ?  0.000000 13.31035 
1 1 1   -5   40   14 o   26.456   10.952   4.2680   10.845   4.2680   10.845   0.0000   0.0000   26.456   10.952  ?   ?  0.000000 10.95208 
1 1 1   -5   41    1 o   32.489   11.458   12.346   10.620  -2.0738   17.784   20.338   13.240   29.386   13.084   39.674   12.796 -10.28777 18.30128 
1 1 1   -5   41    2 o   48.947   10.986   30.940   12.024   43.706   19.610   23.248   15.222   56.126   14.967   42.039   13.733 14.08674 20.31254 
1 1 1   -5   41    3 o   37.805   11.265   18.393   10.493   38.053   16.588   5.2773   13.548   53.032   13.585   29.455   12.222 23.57679 18.27357 
1 1 1   -5   41    4 o   30.999   10.657   11.392   9.1553   20.012   16.080   7.2570   11.137   39.799   14.094   28.871   11.399 10.92876 18.12645 
1 1 1   -5   41    5 o   23.970   11.061  -8.1459   14.173  -8.1459   14.173   0.0000   0.0000   23.970   11.061  ?   ?  0.000000 11.06150 
1 1 1   -5   41    6 o   14.063   6.7195  -7.7675   6.0898 -43.8229   13.377   1.6589   6.8397   15.272   7.7290   20.723   8.6481 -5.451081 11.59855 
1 1 1   -5   41    7 o   29.021   10.260   9.6031   8.5184   1.3042   12.636   16.516   11.533   26.534   11.437   36.162   11.960 -9.627371 16.54858 
1 1 1   -5   41    8 o   36.066   10.157   16.661   8.7536   23.135   13.265   11.667   11.651   41.747   12.716   32.277   11.917 9.470589 17.42783 
1 1 1   -5   41    9 o   22.832   9.1788   3.6470   7.3502  -1.3004   11.494   7.0702   9.5606   24.080   10.631   27.476   10.645 -3.395605 15.04397 
1 1 1   -5   41   10 o   41.558   11.753   22.927   11.695   0.0000   0.0000   22.927   11.695  ?   ?    41.558   11.753 0.000000 11.75298 
1 1 1   -5   41   11 o   46.946   9.2518   28.007   9.6026   49.364   15.288   14.092   12.341   61.449   11.268   34.117   12.316 27.33255 16.69287 
1 1 1   -5   41   12 o   47.035   13.770   30.986   15.792   30.986   15.792   0.0000   0.0000   47.035   13.770  ?   ?  0.000000 13.76954 
1 1 1   -5   41   13 o   32.755   12.443   12.116   12.889   12.116   12.889   0.0000   0.0000   32.755   12.443  ?   ?  0.000000 12.44255 
1 1 1   -5   42    1 o   29.400   11.602   7.8731   11.531   0.0000   0.0000   7.8731   11.531  ?   ?    29.400   11.602 0.000000 11.60167 
1 1 1   -5   42    2 o   44.230   10.387   25.335   10.351   19.287   17.147   28.802   12.984   39.254   14.464   46.449   12.081 -7.195072 18.84585 
1 1 1   -5   42    3 o   29.378   10.315   10.043   8.5999 -10.5916   17.059   17.075   9.9579   25.638   11.936   36.357   11.006 -10.71959 16.23586 
1 1 1   -5   42    4 o   28.903   10.543   9.2492   9.0744   8.4490   15.900   9.6357   11.051   32.473   13.334   30.342   11.522 2.131687 17.62231 
1 1 1   -5   42    5 o   38.722   10.368   19.467   9.3866   33.855   15.148   10.498   11.959   49.798   13.097   31.432   11.975 18.36548 17.74605 
1 1 1   -5   42    6 o   26.113   11.738  -3.1729   14.683  -3.1729   14.683   0.0000   0.0000   26.113   11.738  ?   ?  0.000000 11.73820 
1 1 1   -5   42    7 o   14.275   6.8182  -7.7965   6.2580  -9.0880   10.221  -7.0221   7.9149   19.230   9.0445   17.086   8.0116 2.143991 12.08259 
1 1 1   -5   42    8 o   44.052   9.4203   24.902   9.2251   36.510   14.685   17.335   11.857   51.757   12.516   36.454   12.130 15.30238 17.42892 
1 1 1   -5   42    9 o   14.435   6.8576  -6.9914   6.1575   5.4430   9.3462 -16.5281   8.1851   25.860   10.366   14.213   7.0089 11.64710 12.51319 
1 1 1   -5   42   12 o   52.725   14.354   40.104   17.811   40.104   17.811   0.0000   0.0000   52.725   14.354  ?   ?  0.000000 14.35367 
1 1 1   -5   43    1 o   29.823   11.449   9.2777   10.988   0.0000   0.0000   9.2777   10.988  ?   ?    29.823   11.449 0.000000 11.44922 
1 1 1   -5   43    2 o   31.629   12.028   11.043   12.053   0.0000   0.0000   11.043   12.053  ?   ?    31.629   12.028 0.000000 12.02806 
1 1 1   -5   43    3 o   49.546   9.8986   31.714   10.849   22.115   17.385   37.837   13.885   40.483   14.618   53.124   11.716 -12.64046 18.73364 
1 1 1   -5   43    4 o   25.434   10.067   5.6252   8.7058   25.545   14.108  -6.6238   11.063   42.868   13.126   21.040   9.7319 21.82882 16.33980 
1 1 1   -5   43    5 o   25.159   10.068   5.1972   8.8016   0.4716   16.085   7.2171   10.516   28.374   12.549   27.912   11.059 0.4621487 16.72630 
1 1 1   -5   43    6 o   41.486   10.879   23.020   10.471   25.588   17.694   21.636   12.990   42.413   14.803   39.724   12.661 2.688889 19.47906 
1 1 1   -5   43    7 o   32.512   12.567   11.875   13.303   11.875   13.303   0.0000   0.0000   32.512   12.567  ?   ?  0.000000 12.56694 
1 1 1   -5   43    8 o   40.734   9.7412   21.737   8.9735   27.678   14.327   17.902   11.511   44.256   13.157   36.560   11.942 7.695343 17.76861 
1 1 1   -5   43    9 o   44.064   13.506   27.621   14.934   27.621   14.934   0.0000   0.0000   44.064   13.506  ?   ?  0.000000 13.50627 
1 1 1   -5   43   10 o   40.388   13.833   22.718   15.422   22.718   15.422   0.0000   0.0000   40.388   13.833  ?   ?  0.000000 13.83285 
1 1 1   -5   44    1 o   20.537   9.4679  -5.5738   10.346   0.0000   0.0000  -5.5738   10.346  ?   ?    20.537   9.4679 0.000000 9.467936 
1 1 1   -5   44    2 o   42.841   12.677   25.885   13.325   0.0000   0.0000   25.885   13.325  ?   ?    42.841   12.677 0.000000 12.67676 
1 1 1   -5   44    3 f   17.437   8.3102 -10.0311   9.1879   0.0000   0.0000 -10.0311   9.1879  ?   ?    17.437   8.3102 0.000000 8.310172 
1 1 1   -5   44    4 o   38.328   10.888   19.869   10.014   23.779   17.056   17.813   12.371   40.722   14.505   36.302   12.391 4.420135 19.07706 
1 1 1   -5   44    5 o   46.988   10.137   29.226   10.599   19.213   18.217   34.350   13.031   38.071   14.709   50.082   11.581 -12.01112 18.72067 
1 1 1   -5   44    6 o   24.157   9.8312   4.3530   8.5497   19.315   14.945  -2.9248   10.424   37.670   13.560   21.776   9.8305 15.89352 16.74819 
1 1 1   -5   44    7 o   36.292   10.570   17.598   9.3269   21.850   14.112   14.300   12.428   39.514   13.235   33.677   12.330 5.837261 18.08810 
1 1 1   -5   45    1 o   25.042   9.8675   5.9491   8.3302  -6.9190   11.871   18.432   11.692   21.454   9.9777   36.488   12.042 -15.03353 15.63833 
1 1 1   -5   45    2 o   35.692   11.257   17.374   10.293   41.843   17.329   4.0349   12.795   52.985   14.043   27.147   11.601 25.83765 18.21496 
1 1 1   -5   45    3 o   35.495   11.680   17.148   11.003   0.0000   0.0000   17.148   11.003  ?   ?    35.495   11.680 0.000000 11.67982 
1 1 1   -5   45    4 o   25.717   10.748   4.3102   10.589   0.0000   0.0000   4.3102   10.589  ?   ?    25.717   10.748 0.000000 10.74828 
1 1 1   -4  -48    1 o   21.292   9.6429  -0.2900   10.126 -10.0471   14.946   7.9871   13.766   21.573   10.366   27.279   11.847 -5.705500 15.74195 
1 1 1   -4  -48    2 o   33.363   13.158   19.283   14.824   19.283   14.824   0.0000   0.0000   33.363   13.158  ?   ?  0.000000 13.15785 
1 1 1   -4  -48    3 o   26.342   11.639   6.3140   13.804   6.3140   13.804   0.0000   0.0000   26.342   11.639  ?   ?  0.000000 11.63871 
1 1 1   -4  -48    4 f   24.337   10.116   6.4667   9.3050  -2.4469   14.192   13.187   12.323   23.097   10.797   29.482   11.873 -6.385588 16.04858 
1 1 1   -4  -48    5 o   20.008   9.0491  -0.3650   8.8813   17.252   13.082 -15.4250   12.096   31.913   12.427   17.828   8.7368 14.08561 15.19095 
1 1 1   -4  -48    6 o   20.708   9.1449   1.6404   8.5122   17.875   13.583  -8.8589   10.923   32.080   12.612   18.501   8.8826 13.57813 15.42634 
1 1 1   -4  -48    7 o   31.891   12.216   17.505   12.491   0.0000   0.0000   17.505   12.491  ?   ?    31.891   12.216 0.000000 12.21595 
1 1 1   -4  -48    9 o   26.860   10.454   10.602   9.2532   6.0881   14.703   13.563   11.907   25.878   11.679   29.051   11.681 -3.172182 16.51842 
1 1 1   -4  -48   10 o   41.467   11.230   28.370   10.936   18.393   18.098   34.109   13.726   31.145   13.555   43.099   12.894 -11.95322 18.70793 
1 1 1   -4  -48   11 o   42.616   13.507   35.432   14.801   0.0000   0.0000   35.432   14.801  ?   ?    42.616   13.507 0.000000 13.50676 
1 1 1   -4  -48   12 o   21.948   9.5770   3.8279   9.0855   10.263   14.373  -0.4541   11.725   27.089   11.926   21.585   9.9964 5.503588 15.56160 
1 1 1   -4  -47    1 o   34.151   11.259   17.663   10.222   25.516   14.385   9.6530   14.529   38.887   13.359   29.101   12.397 9.786352 18.22473 
1 1 1   -4  -47    2 f   24.702   10.087   6.3397   9.0379   15.437   13.439  -1.1716   12.212   32.043   12.561   22.893   10.454 9.149744 16.34228 
1 1 1   -4  -47    3 o   52.259   9.3813   38.005   10.826   46.219   16.674   32.019   14.234   52.377   13.724   43.733   13.141 8.643604 19.00122 
1 1 1   -4  -47    4 o   30.688   12.675   13.313   14.482   13.313   14.482   0.0000   0.0000   30.688   12.675  ?   ?  0.000000 12.67546 
1 1 1   -4  -47    5 o   29.833   12.945   11.024   16.408   11.024   16.408   0.0000   0.0000   29.833   12.945  ?   ?  0.000000 12.94545 
1 1 1   -4  -47    6 o   31.042   10.767   14.495   9.3528   9.6623   14.886   17.647   12.022   28.646   12.381   33.123   12.127 -4.477562 17.33007 
1 1 1   -4  -47    7 o   33.894   13.387   19.963   15.366   19.963   15.366   0.0000   0.0000   33.894   13.387  ?   ?  0.000000 13.38713 
1 1 1   -4  -47    8 o   37.365   12.813   24.426   13.233   0.0000   0.0000   24.426   13.233  ?   ?    37.365   12.813 0.000000 12.81308 
1 1 1   -4  -47    9 o   19.470   9.1597  -5.1198   10.495   0.0000   0.0000  -5.1198   10.495  ?   ?    19.470   9.1597 0.000000 9.159668 
1 1 1   -4  -47   10 o   25.434   11.349   5.1870   13.453   0.0000   0.0000   5.1870   13.453  ?   ?    25.434   11.349 0.000000 11.34889 
1 1 1   -4  -47   11 o   28.477   10.794   12.436   9.6882   15.944   15.269   10.072   12.535   30.625   12.860   27.278   11.563 3.346869 17.29454 
1 1 1   -4  -47   12 o   39.307   11.255   25.559   10.659   41.669   16.390   13.754   14.031   45.905   14.164   29.202   12.299 16.70285 18.75877 
1 1 1   -4  -47   13 o   20.590   9.0975   2.0248   8.4340   6.5755   11.819  -2.6968   12.039   24.878   10.888   21.105   9.8915 3.772366 14.71006 
1 1 1   -4  -47   14 o   25.529   11.581   6.1149   14.678   6.1149   14.678   0.0000   0.0000   25.529   11.581  ?   ?  0.000000 11.58085 
1 1 1   -4  -47   15 o   28.005   12.293   12.321   15.166   12.321   15.166   0.0000   0.0000   28.005   12.293  ?   ?  0.000000 12.29281 
1 1 1   -4  -47   16 o   19.868   9.3708  -3.6205   11.109  -3.6205   11.109   0.0000   0.0000   19.868   9.3708  ?   ?  0.000000 9.370844 
1 1 1   -4  -46    1 o   34.903   10.840   17.418   9.5817   26.996   14.356   9.7229   12.867   41.354   13.323   29.400   12.025 11.95353 17.94685 
1 1 1   -4  -46    2 o   49.166   9.5411   32.888   10.366   37.681   16.170   29.544   13.506   48.352   13.868   43.763   12.712 4.589588 18.81291 
1 1 1   -4  -46    3 o   35.258   10.992   17.997   9.8417   16.032   14.761   19.570   13.205   33.511   13.156   35.868   12.765 -2.356686 18.33102 
1 1 1   -4  -46    4 o   33.525   11.142   16.259   10.005   16.636   14.815   15.943   13.566   33.764   13.203   33.216   12.729 0.5477638 18.33956 
1 1 1   -4  -46    5 o   20.438   9.8871 -14.9164   14.158 -14.9164   14.158   0.0000   0.0000   20.438   9.8871  ?   ?  0.000000 9.887143 
1 1 1   -4  -46    6 o   19.301   9.2897 -12.2238   12.122 -12.2238   12.122   0.0000   0.0000   19.301   9.2897  ?   ?  0.000000 9.289707 
1 1 1   -4  -46    7 o   26.948   10.324   9.0955   8.9213   5.6897   14.153   11.341   11.492   27.318   11.936   29.405   11.589 -2.087358 16.63624 
1 1 1   -4  -46    8 o   17.093   8.2362 -10.6764   9.5908   0.0000   0.0000 -10.6764   9.5908  ?   ?    17.093   8.2362 0.000000 8.236226 
1 1 1   -4  -46    9 o   31.036   10.979   14.109   9.7565 -13.3961   16.412   29.141   12.133   22.172   10.706   43.215   11.880 -21.04205 15.99259 
1 1 1   -4  -46   10 o   22.966   10.259   1.2661   11.027   0.0000   0.0000   1.2661   11.027  ?   ?    22.966   10.259 0.000000 10.25921 
1 1 1   -4  -46   11 o   20.351   9.1296  -0.1131   8.8317  -8.7533   14.027   5.5617   11.368   21.381   10.211   25.166   10.848 -3.785732 14.89762 
1 1 1   -4  -46   12 o   34.429   13.707   21.568   16.231   21.568   16.231   0.0000   0.0000   34.429   13.707  ?   ?  0.000000 13.70741 
1 1 1   -4  -46   13 o   26.776   10.564   9.8670   9.5594   21.245   14.819   1.7582   12.510   34.153   13.247   23.604   10.701 10.54837 17.02919 
1 1 1   -4  -46   14 o   19.267   8.8774  -2.1077   9.0769 -10.9543   14.197   4.0094   11.805   20.450   9.8945   24.013   10.678 -3.563356 14.55764 
1 1 1   -4  -46   15 o   20.566   9.2288   0.9281   9.0331  -1.0037   14.148   2.2573   11.737   23.094   10.791   22.991   10.400 0.1024208 14.98686 
1 1 1   -4  -46   16 o   23.496   10.948   0.5054   14.397   0.5054   14.397   0.0000   0.0000   23.496   10.948  ?   ?  0.000000 10.94774 
1 1 1   -4  -46   17 o   24.667   11.335   4.0785   14.660   4.0785   14.660   0.0000   0.0000   24.667   11.335  ?   ?  0.000000 11.33478 
1 1 1   -4  -45    1 o   51.258   11.868   37.697   13.670   0.0000   0.0000   37.697   13.670  ?   ?    51.258   11.868 0.000000 11.86759 
1 1 1   -4  -45    2 o   9.9046   5.0329 -22.0689   6.0708 -22.9143   8.0420 -20.9490   9.2564   12.393   6.2370   14.287   7.1154 -1.894359 9.461998 
1 1 1   -4  -45    3 o   18.713   8.3479  -1.2294   7.2746  -1.7800   10.636  -0.7454   9.9718   22.037   9.9409   21.905   9.7726 0.1325035 13.94006 
1 1 1   -4  -45    4 o   35.580   13.467   18.417   15.065   18.417   15.065   0.0000   0.0000   35.580   13.467  ?   ?  0.000000 13.46656 
1 1 1   -4  -45    5 o   39.383   14.616   24.937   17.564   24.937   17.564   0.0000   0.0000   39.383   14.616  ?   ?  0.000000 14.61562 
1 1 1   -4  -45    6 o   38.343   13.939   23.159   15.842   23.159   15.842   0.0000   0.0000   38.343   13.939  ?   ?  0.000000 13.93857 
1 1 1   -4  -45    8 o   19.077   8.6656  -2.4047   8.2519 -17.1102   13.480   6.4095   10.436   19.413   9.4501   26.076   10.764 -6.663820 14.32397 
1 1 1   -4  -45    9 o   24.068   9.9831   4.8503   9.0354   16.795   14.213  -3.2511   11.705   33.807   13.010   22.056   10.132 11.75170 16.49039 
1 1 1   -4  -45   10 o   27.640   10.535   9.6149   9.2602   12.234   14.552   7.8324   12.004   31.001   12.745   27.585   11.480 3.416162 17.15340 
1 1 1   -4  -45   11 o   26.921   11.297   7.1080   11.769   0.0000   0.0000   7.1080   11.769  ?   ?    26.921   11.297 0.000000 11.29693 
1 1 1   -4  -45   12 o   24.031   10.090   4.8447   9.3965  -3.8288   14.567   11.025   12.297   23.718   11.038   29.290   11.838 -5.572060 16.18535 
1 1 1   -4  -45   13 f   25.882   10.452   7.6614   9.5775   12.547   15.011   4.3073   12.438   30.559   12.787   25.442   11.151 5.117111 16.96596 
1 1 1   -4  -45   14 o   47.991   9.8919   33.056   10.521   18.976   14.987   46.735   14.772   33.793   13.260   54.613   12.116 -20.81960 17.96175 
1 1 1   -4  -45   15 f   28.463   10.848   11.654   9.8165   8.8302   15.083   13.729   12.930   28.101   12.299   30.190   12.161 -2.089331 17.29609 
1 1 1   -4  -45   16 o   26.466   10.640   9.3213   9.8784   5.9360   15.428   11.673   12.860   26.642   12.000   28.590   11.889 -1.948246 16.89186 
1 1 1   -4  -45   17 o   19.610   9.5193 -11.9712   13.422 -11.9712   13.422   0.0000   0.0000   19.610   9.5193  ?   ?  0.000000 9.519330 
1 1 1   -4  -45   18 o   35.394   13.901   26.154   16.485   26.154   16.485   0.0000   0.0000   35.394   13.901  ?   ?  0.000000 13.90094 
1 1 1   -4  -44    1 o   50.758   8.8096   33.182   9.8793   30.054   14.552   35.856   13.455   45.336   13.203   50.713   11.797 -5.376366 17.70528 
1 1 1   -4  -44    2 o   51.441   11.952   37.113   13.825   0.0000   0.0000   37.113   13.825  ?   ?    51.441   11.952 0.000000 11.95215 
1 1 1   -4  -44    3 o   25.020   10.828   2.1613   11.418   2.1613   11.418   0.0000   0.0000   25.020   10.828  ?   ?  0.000000 10.82810 
1 1 1   -4  -44    4 o  146.125   6.9683  261.712   23.275  251.101   33.595  271.507   32.277  137.144   10.772  144.353   9.8120 -7.209320 14.57088 
1 1 1   -4  -44    5 o   46.245   11.046   29.655   11.549   56.906   17.964   10.460   15.077   62.790   12.912   31.559   12.974 31.23016 18.30404 
1 1 1   -4  -44    6 o   45.109   12.712   29.966   13.705   0.0000   0.0000   29.966   13.705  ?   ?    45.109   12.712 0.000000 12.71165 
1 1 1   -4  -44    7 o   18.385   8.4129  -3.5343   7.9624 -20.0893   13.271   5.7766   9.9528   18.801   9.2010   25.807   10.568 -7.005959 14.01184 
1 1 1   -4  -44    8 o   40.266   14.090   25.237   16.036   25.237   16.036   0.0000   0.0000   40.266   14.090  ?   ?  0.000000 14.08970 
1 1 1   -4  -44    9 f   21.729   9.4714   0.9570   8.8658   15.919   14.136  -8.7451   11.383   33.915   12.994   19.983   9.4433 13.93199 16.06337 
1 1 1   -4  -44   10 o   18.788   8.6115  -3.4945   8.3884  -1.3772   13.450  -4.8422   10.731   24.450   11.089   20.710   9.5813 3.739635 14.65516 
1 1 1   -4  -44   11 o   28.329   10.646   10.110   9.3782   28.711   14.629  -2.8669   12.219   42.533   13.421   22.772   10.421 19.76154 16.99192 
1 1 1   -4  -44   12 o   18.542   8.8416  -9.5591   10.430   0.0000   0.0000  -9.5591   10.430  ?   ?    18.542   8.8416 0.000000 8.841551 
1 1 1   -4  -44   13 o   44.848   13.348   32.470   14.738   0.0000   0.0000   32.470   14.738  ?   ?    44.848   13.348 0.000000 13.34776 
1 1 1   -4  -44   14 o   26.012   10.537   7.2625   9.7692  -1.4260   14.982   13.689   12.885   24.992   11.475   31.345   12.296 -6.352594 16.81863 
1 1 1   -4  -44   15 o   43.035   11.074   27.556   10.988   39.326   16.746   18.659   14.560   47.811   14.227   34.375   13.184 13.43634 19.39651 
1 1 1   -4  -44   16 o   37.314   10.904   21.005   9.9106   14.513   13.897   27.725   14.138   31.458   12.630   40.490   13.235 -9.032322 18.29412 
1 1 1   -4  -44   17 o   19.017   8.6370  -1.5900   8.1937   2.4401   11.191  -6.2475   12.030   23.549   10.438   20.673   9.7507 2.876307 14.28404 
1 1 1   -4  -44   18 o   32.891   12.641   18.215   13.404   18.215   13.404   0.0000   0.0000   32.891   12.641  ?   ?  0.000000 12.64070 
1 1 1   -4  -44   19 o   28.245   12.344   10.430   15.146   10.430   15.146   0.0000   0.0000   28.245   12.344  ?   ?  0.000000 12.34414 
1 1 1   -4  -43    1 o   38.832   10.269   19.912   9.2795   16.016   13.062   23.881   13.185   35.368   12.683   41.560   12.682 -6.191616 17.93577 
1 1 1   -4  -43    2 o   31.882   12.106   11.629   12.198   11.629   12.198   0.0000   0.0000   31.882   12.106  ?   ?  0.000000 12.10590 
1 1 1   -4  -43    3 o   32.101   11.879   12.333   11.587   0.0000   0.0000   12.333   11.587  ?   ?    32.101   11.879 0.000000 11.87894 
1 1 1   -4  -43    4 f  107.678   6.7825  140.278   16.657  125.147   24.324  153.640   22.858   97.575   11.070  110.433   9.1100 -12.85717 14.33624 
1 1 1   -4  -43    5 o   33.212   12.095   13.830   11.937   0.0000   0.0000   13.830   11.937  ?   ?    33.212   12.095 0.000000 12.09549 
1 1 1   -4  -43    6 o   49.881   9.5798   32.411   10.556   19.369   16.322   41.790   13.841   37.825   14.079   55.633   11.240 -17.80810 18.01570 
1 1 1   -4  -43    7 o   63.526   8.5020   51.054   12.071   44.349   18.438   56.084   15.968   54.386   14.517   64.544   11.198 -10.15767 18.33441 
1 1 1   -4  -43    8 o   33.991   10.984   15.510   9.7537   25.908   15.314   8.4137   12.652   41.955   13.778   29.528   11.981 12.42674 18.25850 
1 1 1   -4  -43    9 o   16.812   8.3145 -23.0557   11.814 -23.0557   11.814   0.0000   0.0000   16.812   8.3145  ?   ?  0.000000 8.314520 
1 1 1   -4  -43   10 o   27.156   11.886   2.6858   14.087   2.6858   14.087   0.0000   0.0000   27.156   11.886  ?   ?  0.000000 11.88571 
1 1 1   -4  -43   11 o   47.980   9.4535   30.586   10.028   19.881   16.496   36.861   12.630   37.115   14.082   51.582   11.016 -14.46681 17.87833 
1 1 1   -4  -43   12 o   49.782   10.163   33.767   11.205   36.485   17.113   31.727   14.824   47.845   14.416   45.545   13.343 2.299202 19.64366 
1 1 1   -4  -43   13 o   41.593   13.326   26.837   14.376   0.0000   0.0000   26.837   14.376  ?   ?    41.593   13.326 0.000000 13.32573 
1 1 1   -4  -43   14 o   41.652   13.250   27.236   14.232   0.0000   0.0000   27.236   14.232  ?   ?    41.652   13.250 0.000000 13.24989 
1 1 1   -4  -43   15 o   24.241   10.188   4.4570   9.5954   10.782   14.924   0.0001   12.528   30.553   12.764   24.102   10.838 6.450830 16.74461 
1 1 1   -4  -43   16 o   72.474   8.3060   68.820   13.551   96.509   20.417   47.019   18.116   82.138   11.129   52.870   14.510 29.26824 18.28613 
1 1 1   -4  -43   17 o   36.156   13.915   21.484   16.259   21.484   16.259   0.0000   0.0000   36.156   13.915  ?   ?  0.000000 13.91483 
1 1 1   -4  -43   18 o   51.204   10.352   37.592   11.733   26.019   17.735   46.600   15.647   38.151   14.571   54.273   12.788 -16.12224 19.38627 
1 1 1   -4  -43   19 o   40.601   14.722   31.124   17.658   31.124   17.658   0.0000   0.0000   40.601   14.722  ?   ?  0.000000 14.72187 
1 1 1   -4  -43   20 o   20.527   9.5971  -4.4176   11.218  -4.4176   11.218   0.0000   0.0000   20.527   9.5971  ?   ?  0.000000 9.597145 
1 1 1   -4  -43   21 o   21.920   10.412  -5.9454   14.185  -5.9454   14.185   0.0000   0.0000   21.920   10.412  ?   ?  0.000000 10.41224 
1 1 1   -4  -42    1 o   61.851   11.746   50.197   16.046   50.197   16.046   0.0000   0.0000   61.851   11.746  ?   ?  0.000000 11.74623 
1 1 1   -4  -42    2 o   53.635   12.530   38.711   15.127   38.711   15.127   0.0000   0.0000   53.635   12.530  ?   ?  0.000000 12.52972 
1 1 1   -4  -42    3 o   63.191   11.046   51.773   15.419   0.0000   0.0000   51.773   15.419  ?   ?    63.191   11.046 0.000000 11.04610 
1 1 1   -4  -42    4 o   88.119   9.7696   97.653   19.404   0.0000   0.0000   97.653   19.404  ?   ?    88.119   9.7696 0.000000 9.769634 
1 1 1   -4  -42    5 o   20.324   9.3706  -6.0410   10.138   0.0000   0.0000  -6.0410   10.138  ?   ?    20.324   9.3706 0.000000 9.370557 
1 1 1   -4  -42    6 o   44.125   9.9165   25.245   9.7859   9.6352   14.191   39.396   13.512   31.856   12.772   54.667   11.160 -22.81162 16.96084 
1 1 1   -4  -42    7 o   20.238   9.0078  -1.8318   8.4210 -13.1247   13.627   5.1450   10.711   21.501   10.211   26.737   10.957 -5.236500 14.97736 
1 1 1   -4  -42    8 o   34.507   10.932   15.544   9.6971   19.679   15.195   12.703   12.596   38.419   13.691   32.888   12.343 5.531082 18.43287 
1 1 1   -4  -42    9 o   15.066   7.3124 -12.1849   7.9099 -31.5488   13.272  -1.5189   9.8504   16.848   8.4110   21.955   9.7589 -5.106958 12.88339 
1 1 1   -4  -42   10 o   43.428   14.484   27.500   16.904   27.500   16.904   0.0000   0.0000   43.428   14.484  ?   ?  0.000000 14.48404 
1 1 1   -4  -42   11 o   25.148   11.363  -2.6449   13.964  -2.6449   13.964   0.0000   0.0000   25.148   11.363  ?   ?  0.000000 11.36284 
1 1 1   -4  -42   12 o   64.498   8.6387   52.918   12.452   47.185   18.886   57.326   16.562   55.876   14.589   64.789   11.576 -8.912766 18.62378 
1 1 1   -4  -42   13 o   34.368   13.554   14.832   15.729   14.832   15.729   0.0000   0.0000   34.368   13.554  ?   ?  0.000000 13.55391 
1 1 1   -4  -42   14 o   25.159   9.7965   6.4883   8.1294   18.606   12.643  -2.0521   10.614   36.204   12.520   22.060   9.9429 14.14414 15.98799 
1 1 1   -4  -42   15 o   34.292   12.908   16.248   13.799   0.0000   0.0000   16.248   13.799  ?   ?    34.292   12.908 0.000000 12.90834 
1 1 1   -4  -42   16 o   50.137   10.170   34.540   11.289   37.933   16.743   31.711   15.287   48.663   14.159   44.867   13.648 3.795834 19.66566 
1 1 1   -4  -42   17 o   35.368   11.308   18.176   10.357   11.210   15.329   24.027   14.048   31.078   12.956   39.149   13.206 -8.071045 18.49991 
1 1 1   -4  -42   18 f   31.173   10.204   13.603   8.4025  -3.3011   13.156   25.249   10.920   23.183   10.684   41.394   11.226 -18.21141 15.49737 
1 1 1   -4  -42   19 o   53.817   9.1926   39.385   10.934   39.521   17.896   39.304   13.812   47.394   14.829   50.921   12.026 -3.527180 19.09232 
1 1 1   -4  -42   20 o   22.569   9.5837   3.4443   8.6354   13.463   15.185  -1.3438   10.498   31.359   12.969   21.556   9.7848 9.803282 16.24600 
1 1 1   -4  -42   21 o   33.227   12.529   17.479   13.013   17.479   13.013   0.0000   0.0000   33.227   12.529  ?   ?  0.000000 12.52939 
1 1 1   -4  -42   22 o   18.952   9.2233 -14.2200   12.815 -14.2200   12.815   0.0000   0.0000   18.952   9.2233  ?   ?  0.000000 9.223288 
1 1 1   -4  -41    1 o   27.113   11.175   4.2514   11.226   4.2514   11.226   0.0000   0.0000   27.113   11.175  ?   ?  0.000000 11.17547 
1 1 1   -4  -41    2 o   71.085   9.9815   62.926   15.818   0.0000   0.0000   62.926   15.818  ?   ?    71.085   9.9815 0.000000 9.981548 
1 1 1   -4  -41    3 o   66.634   7.8288   53.765   11.731   48.009   16.853   59.175   16.339   60.505   12.562   68.420   10.773 -7.914768 16.54854 
1 1 1   -4  -41    4 o   26.654   10.289   6.4737   8.9079   3.1866   12.211   10.213   13.024   27.265   11.478   32.151   12.433 -4.886053 16.92077 
1 1 1   -4  -41    5 o   22.920   10.203  -2.4259   10.808   0.0000   0.0000  -2.4259   10.808  ?   ?    22.920   10.203 0.000000 10.20305 
1 1 1   -4  -41    6 o   62.265   11.413   50.084   15.691   0.0000   0.0000   50.084   15.691  ?   ?    62.265   11.413 0.000000 11.41298 
1 1 1   -4  -41    7 o   34.003   10.599   14.629   9.1515   26.795   13.268   3.5883   12.639   44.779   12.467   27.696   11.670 17.08303 17.07653 
1 1 1   -4  -41    8 o   41.763   10.777   22.757   10.387   3.7504   16.293   35.768   13.481   30.441   13.052   52.128   11.582 -21.68603 17.44980 
1 1 1   -4  -41    9 o   58.318   9.2324   42.713   11.932   64.439   18.205   26.349   15.799   70.182   11.729   43.803   13.963 26.37885 18.23549 
1 1 1   -4  -41   10 o   25.460   10.335   4.6824   9.4194  -0.4256   14.629   8.2997   12.311   27.130   11.984   30.017   11.942 -2.886486 16.91862 
1 1 1   -4  -41   11 o   87.229   7.5958   92.791   15.038   90.304   21.708   95.087   20.851   82.745   11.776   85.753   10.849 -3.007286 16.01187 
1 1 1   -4  -41   12 o   45.777   14.032   29.976   16.119   29.976   16.119   0.0000   0.0000   45.777   14.032  ?   ?  0.000000 14.03244 
1 1 1   -4  -41   13 o   30.650   11.133   11.249   10.104   35.549   13.458 -20.1442   15.297   51.094   11.737   21.093   10.221 30.00086 15.56396 
1 1 1   -4  -41   14 o   63.118   8.8657   50.616   12.475   52.312   17.700   48.942   17.585   60.897   13.070   58.557   13.392 2.339466 18.71270 
1 1 1   -4  -41   15 o   37.801   12.037   19.893   11.744   3.5825   15.488   41.958   18.015   28.756   12.527   52.712   14.470 -23.95548 19.13915 
1 1 1   -4  -41   16 o   38.766   14.506   21.919   17.371   0.0000   0.0000   21.919   17.371  ?   ?    38.766   14.506 0.000000 14.50571 
1 1 1   -4  -41   17 o   46.706   9.8704   29.385   10.237   50.259   15.673   13.854   13.519   59.640   11.881   32.832   12.675 26.80783 17.37244 
1 1 1   -4  -41   18 o   12.074   6.0359 -17.4460   6.9387  -5.5386   11.271 -24.7126   8.8049   21.052   9.7673   12.983   6.5328 8.069743 11.75067 
1 1 1   -4  -41   19 o   17.165   7.9991  -5.0737   7.6918  -5.5947   12.499  -4.7561   9.7585   22.006   10.236   19.708   9.1243 2.298214 13.71197 
1 1 1   -4  -41   20 o   29.465   10.616   11.705   9.1641   15.542   14.605   9.2128   11.769   33.074   13.055   28.432   11.548 4.641951 17.42983 
1 1 1   -4  -41   21 o   12.243   6.0648 -13.2970   6.3800  -7.1372   12.274 -15.5776   7.4682   20.988   9.8838   13.152   6.5229 7.836588 11.84226 
1 1 1   -4  -41   22 o   26.362   11.233   6.2496   11.934   6.2496   11.934   0.0000   0.0000   26.362   11.233  ?   ?  0.000000 11.23304 
1 1 1   -4  -41   23 o   21.343   10.147  -8.2575   13.530  -8.2575   13.530   0.0000   0.0000   21.343   10.147  ?   ?  0.000000 10.14689 
1 1 1   -4  -40    1 o   95.751   9.2254  110.897   20.000   0.0000   0.0000  110.897   20.000  ?   ?    95.751   9.2254 0.000000 9.225409 
1 1 1   -4  -40    2 o  113.953   9.9386  158.067   25.703  158.067   25.703   0.0000   0.0000  113.953   9.9386  ?   ?  0.000000 9.938641 
1 1 1   -4  -40    3 o   45.419   9.5069   25.683   9.5805   25.229   14.321   26.050   12.889   44.221   13.157   45.001   12.193 -0.7800827 17.93812 
1 1 1   -4  -40    4 o   61.630   7.9314   45.789   10.946   41.037   16.211   49.771   14.840   56.211   12.860   63.141   10.629 -6.929733 16.68416 
1 1 1   -4  -40    5 o   63.890   8.0905   49.307   11.584   45.073   16.894   53.064   15.915   58.890   12.874   64.956   11.085 -6.066727 16.98911 
1 1 1   -4  -40    6 o   86.867   10.054   92.922   19.652   0.0000   0.0000   92.922   19.652  ?   ?    86.867   10.054 0.000000 10.05364 
1 1 1   -4  -40    7 o   66.707   12.109   57.102   17.836   0.0000   0.0000   57.102   17.836  ?   ?    66.707   12.109 0.000000 12.10908 
1 1 1   -4  -40    8 o   52.131   10.167   34.256   11.713   32.061   15.703   37.008   17.587   49.056   13.527   52.364   14.266 -3.307850 19.65972 
1 1 1   -4  -40    9 o   67.026   8.7544   55.059   13.130   49.656   17.564   61.903   19.769   61.400   12.890   68.643   13.040 -7.242329 18.33510 
1 1 1   -4  -40   10 o   20.532   9.7133 -12.0324   12.104 -12.0324   12.104   0.0000   0.0000   20.532   9.7133  ?   ?  0.000000 9.713300 
1 1 1   -4  -40   11 o   53.911   9.9983   36.877   11.902   44.459   15.565   26.203   18.468   58.144   12.073   44.079   15.136 14.06428 19.36138 
1 1 1   -4  -40   12 o   50.445   10.507   32.857   11.756   39.852   15.317   22.830   18.338   54.523   12.519   41.674   15.018 12.84922 19.55146 
1 1 1   -4  -40   13 o   44.623   13.519   27.423   15.020   27.423   15.020   0.0000   0.0000   44.623   13.519  ?   ?  0.000000 13.51909 
1 1 1   -4  -40   14 o   44.680   10.649   26.288   10.753   21.652   13.218   35.360   18.490   40.004   12.774   49.375   15.008 -9.370869 19.70808 
1 1 1   -4  -40   15 o   68.163   8.7976   58.301   13.427   61.269   17.700   54.279   20.608   67.679   11.839   61.080   14.861 6.598946 19.00024 
1 1 1   -4  -40   16 o   31.986   10.514   13.154   8.9172   24.325   13.479   4.4588   11.892   41.662   12.843   27.019   11.348 14.64300 17.13797 
1 1 1   -4  -40   17 o   64.229   11.296   55.568   16.026   0.0000   0.0000   55.568   16.026  ?   ?    64.229   11.296 0.000000 11.29605 
1 1 1   -4  -40   18 o   22.381   10.027  -1.6716   10.614   0.0000   0.0000  -1.6716   10.614  ?   ?    22.381   10.027 0.000000 10.02679 
1 1 1   -4  -40   19 o   37.697   10.620   19.648   9.5682   26.475   14.533   14.424   12.712   41.970   13.393   33.107   12.405 8.862202 18.25545 
1 1 1   -4  -40   20 o   24.453   9.5491   6.1344   7.7419   8.7654   13.144   4.7366   9.5802   29.352   12.095   24.751   10.274 4.600994 15.86964 
1 1 1   -4  -40   21 o   15.930   7.5856  -7.8048   7.6239  -6.5281   11.725  -8.7400   10.035   20.984   9.8109   18.487   8.7746 2.496450 13.16232 
1 1 1   -4  -40   22 o   44.778   14.170   33.463   16.296   33.463   16.296   0.0000   0.0000   44.778   14.170  ?   ?  0.000000 14.16971 
1 1 1   -4  -40   23 o   28.341   12.170   7.6227   14.207   7.6227   14.207   0.0000   0.0000   28.341   12.170  ?   ?  0.000000 12.17027 
1 1 1   -4  -39    1 o   46.425   10.089   26.674   10.430   32.123   15.885   22.544   13.829   50.146   13.515   42.552   12.989 7.593037 18.74451 
1 1 1   -4  -39    2 o   70.714   7.6573   59.387   12.215   50.529   19.026   65.599   15.933   62.918   13.589   73.636   9.6722 -10.71723 16.67966 
1 1 1   -4  -39    3 o   35.262   13.451   11.879   15.102   11.879   15.102   0.0000   0.0000   35.262   13.451  ?   ?  0.000000 13.45087 
1 1 1   -4  -39    4 o   34.425   10.450   14.421   8.9679   14.672   13.571   14.227   11.948   36.313   12.939   35.256   12.172 1.056488 17.76430 
1 1 1   -4  -39    5 o   59.384   8.2701   42.422   10.953   41.914   16.281   42.841   14.805   57.369   12.714   58.515   11.447 -1.146427 17.10774 
1 1 1   -4  -39    6 o   76.327   8.1799   69.648   14.090   61.343   19.008   79.775   20.990   69.802   12.330   80.091   11.784 -10.28938 17.05559 
1 1 1   -4  -39    7 o   62.184   9.1905   47.076   12.707   58.186   16.688   31.747   19.603   68.467   11.005   49.334   15.532 19.13342 19.03588 
1 1 1   -4  -39    8 o   29.168   12.781  -1.0427   16.328   0.0000   0.0000  -1.0427   16.328  ?   ?    29.168   12.781 0.000000 12.78055 
1 1 1   -4  -39    9 f   44.919   11.314   25.716   11.642   29.186   15.033   20.515   18.403   47.342   13.303   41.583   15.036 5.758450 20.07635 
1 1 1   -4  -39   10 o   45.440   11.405   26.453   11.861   27.097   15.529   25.552   18.376   45.538   13.736   44.617   15.103 0.9202576 20.41483 
1 1 1   -4  -39   11 f   72.691   8.5594   64.151   13.990   64.220   18.689   64.062   21.100   70.978   11.907   69.818   13.672 1.159546 18.13057 
1 1 1   -4  -39   12 o   44.347   10.909   25.255   11.013   20.270   13.542   34.993   18.925   39.846   12.948   50.616   15.140 -10.77014 19.92178 
1 1 1   -4  -39   13 o   75.931   7.8956   69.741   13.543   72.367   18.931   66.988   19.383   75.405   11.299   71.938   12.188 3.467575 16.61996 
1 1 1   -4  -39   14 o   45.443   13.530   27.916   15.141   27.916   15.141   0.0000   0.0000   45.443   13.530  ?   ?  0.000000 13.52961 
1 1 1   -4  -39   15 o   35.901   13.242   15.396   14.379   15.396   14.379   0.0000   0.0000   35.901   13.242  ?   ?  0.000000 13.24210 
1 1 1   -4  -39   16 o   29.664   10.490   10.329   8.9054  -2.1617   13.703   19.463   11.717   25.617   11.440   38.353   11.999 -12.73596 16.57894 
1 1 1   -4  -39   17 o   98.027   6.9369  116.024   15.488  116.726   22.578  115.399   21.286   95.318   10.507   95.353   9.8808 -0.3545380E-01 14.42295 
1 1 1   -4  -39   18 o   36.735   12.471   18.032   12.530   0.0000   0.0000   18.032   12.530  ?   ?    36.735   12.471 0.000000 12.47100 
1 1 1   -4  -39   19 o   20.427   9.0609  -1.2485   8.4473   0.0000   0.0000  -1.2485   8.4473  ?   ?    20.427   9.0609 0.000000 9.060880 
1 1 1   -4  -39   20 o   27.061   10.304   8.0323   8.8514   12.653   13.613   4.6483   11.650   32.533   12.674   26.617   11.209 5.915180 16.91972 
1 1 1   -4  -39   21 o   75.742   7.3586   71.457   12.616   56.202   17.857   86.659   17.827   62.213   12.943   81.117   9.7839 -18.90428 16.22478 
1 1 1   -4  -39   22 o   20.441   8.9753   0.0752   8.0899 -31.4193   12.990   20.032   10.340   16.272   8.1527   37.504   11.184 -21.23244 13.84043 
1 1 1   -4  -39   23 o   24.464   10.639   2.6521   11.130   0.0000   0.0000   2.6521   11.130  ?   ?    24.464   10.639 0.000000 10.63858 
1 1 1   -4  -39   24 o   26.963   11.233   7.0885   11.510   7.0885   11.510   0.0000   0.0000   26.963   11.233  ?   ?  0.000000 11.23285 
1 1 1   -4  -39   25 o   27.416   11.974   5.7357   14.232   5.7357   14.232   0.0000   0.0000   27.416   11.974  ?   ?  0.000000 11.97424 
1 1 1   -4  -38    1 o   60.323   8.3748   43.406   11.269   35.000   16.221   51.249   15.668   52.760   13.390   64.840   10.929 -12.07946 17.28444 
1 1 1   -4  -38    2 o   53.678   8.7256   34.648   10.369   27.000   15.502   40.840   13.948   46.582   13.644   57.712   10.943 -11.13062 17.49008 
1 1 1   -4  -38    3 o  118.645   6.6153  164.198   17.921  174.436   26.341  155.376   24.454  121.180   9.5595  114.393   9.4079 6.787041 13.41242 
1 1 1   -4  -38    4 o   72.102   11.461   63.583   18.310   63.583   18.310   0.0000   0.0000   72.102   11.461  ?   ?  0.000000 11.46053 
1 1 1   -4  -38    5 o  131.278   9.9519  205.533   29.727  205.533   29.727   0.0000   0.0000  131.278   9.9519  ?   ?  0.000000 9.951910 
1 1 1   -4  -38    6 o   19.488   8.7620  -3.6050   8.1854  -4.5023   12.559  -2.9425   10.792   24.396   10.920   23.140   10.254 1.255671 14.97968 
1 1 1   -4  -38    7 o   43.077   11.511   23.139   11.585   28.497   15.040   15.324   18.165   47.506   13.291   39.175   14.796 8.331608 19.88935 
1 1 1   -4  -38    8 o  145.612   7.0506  248.513   23.465  221.596   32.856  276.537   33.525  135.569   10.657  152.177   9.6597 -16.60822 14.38373 
1 1 1   -4  -38    9 o   38.433   14.682   14.511   18.009   0.0000   0.0000   14.511   18.009  ?   ?    38.433   14.682 0.000000 14.68164 
1 1 1   -4  -38   10 o  139.595   7.1330  229.180   22.751  214.027   31.605  245.476   32.776  132.973   10.452  142.711   10.083 -9.738464 14.52309 
1 1 1   -4  -38   11 o   70.575   9.0396   60.253   14.290   51.853   18.859   71.577   21.898   63.503   13.377   74.977   13.223 -11.47350 18.80979 
1 1 1   -4  -38   12 f  108.630   7.4195  139.877   18.366  129.955   25.023  151.463   27.040  102.840   10.774  111.107   10.750 -8.266754 15.21978 
1 1 1   -4  -38   13 o   58.114   10.103   41.999   12.971   44.915   16.861   37.772   20.301   58.853   12.858   52.877   15.647 5.976223 20.25251 
1 1 1   -4  -38   14 o   25.604   10.181   4.9087   8.9434 -19.4145   13.620   23.347   11.858   20.162   9.7398   42.562   11.762 -22.40017 15.27125 
1 1 1   -4  -38   15 o  107.772   10.228  143.748   24.966  143.748   24.966   0.0000   0.0000  107.772   10.228  ?   ?  0.000000 10.22779 
1 1 1   -4  -38   16 o   58.030   13.452   45.230   17.546   45.230   17.546   0.0000   0.0000   58.030   13.452  ?   ?  0.000000 13.45222 
1 1 1   -4  -38   17 o   47.442   9.9602   28.768   10.487   23.945   15.968   32.426   13.906   42.295   14.076   49.269   12.340 -6.974564 18.71954 
1 1 1   -4  -38   18 f  122.425   6.8452  179.616   19.135  187.285   27.865  172.773   26.322  122.028   10.050  117.359   9.8753 4.668449 14.08980 
1 1 1   -4  -38   19 o   85.874   7.0343   89.207   13.727   69.130   19.386  109.394   19.439   71.913   12.195   93.487   9.1888 -21.57392 15.26906 
1 1 1   -4  -38   20 o   57.576   12.129   45.193   15.502   0.0000   0.0000   45.193   15.502  ?   ?    57.576   12.129 0.000000 12.12883 
1 1 1   -4  -38   21 o   53.525   8.1187   36.032   9.6497   35.819   14.238   36.213   13.123   50.574   12.382   51.569   11.404 -0.9958115 16.83341 
1 1 1   -4  -38   22 o   20.496   9.4733  -5.5588   10.455   0.0000   0.0000  -5.5588   10.455  ?   ?    20.496   9.4733 0.000000 9.473315 
1 1 1   -4  -38   23 o   36.486   10.779   18.483   9.6400   16.040   14.528   20.406   12.885   34.498   13.185   37.541   12.647 -3.042679 18.26973 
1 1 1   -4  -38   24 o   30.366   10.331   12.366   8.5992   4.6368   11.933   20.717   12.403   26.266   11.214   37.425   12.404 -11.15835 16.72161 
1 1 1   -4  -38   25 o   36.826   13.605   21.113   15.188   21.113   15.188   0.0000   0.0000   36.826   13.605  ?   ?  0.000000 13.60511 
1 1 1   -4  -38   26 o   36.795   13.673   21.841   15.380   21.841   15.380   0.0000   0.0000   36.795   13.673  ?   ?  0.000000 13.67278 
1 1 1   -4  -38   27 o   51.418   14.560   45.649   17.936   45.649   17.936   0.0000   0.0000   51.418   14.560  ?   ?  0.000000 14.55961 
1 1 1   -4  -37    1 o  128.810   6.6507  192.826   19.572  188.288   28.341  196.964   27.063  126.248   9.8708  129.395   9.1831 -3.146843 13.48188 
1 1 1   -4  -37    2 o   89.013   7.0515   92.542   14.272   86.147   20.611   98.432   19.781   84.784   10.853   91.115   9.6150 -6.330658 14.49940 
1 1 1   -4  -37    3 o   24.955   10.174   3.0261   9.1761  -6.6457   13.009   12.604   12.945   24.136   10.931   34.997   12.617 -10.86112 16.69317 
1 1 1   -4  -37    4 o  131.480   6.7262  201.084   20.206  200.128   30.078  201.870   27.278  129.956   10.177  130.933   9.1454 -0.9771271 13.68266 
1 1 1   -4  -37    5 o  100.010   10.213  119.100   23.087  119.100   23.087   0.0000   0.0000  100.010   10.213  ?   ?  0.000000 10.21314 
1 1 1   -4  -37    6 o   76.809   11.392   71.490   19.452   71.490   19.452   0.0000   0.0000   76.809   11.392  ?   ?  0.000000 11.39172 
1 1 1   -4  -37    7 o  151.630   6.7454  267.654   23.389  280.166   33.979  256.388   32.242  153.904   9.6797  147.240   9.6045 6.664749 13.63614 
1 1 1   -4  -37    8 o   64.548   8.2893   49.534   11.983   36.696   17.757   60.269   16.238   53.912   14.180   70.665   10.329 -16.75286 17.54332 
1 1 1   -4  -37    9 o   73.583   13.406   67.469   21.781   0.0000   0.0000   67.469   21.781  ?   ?    73.583   13.406 0.000000 13.40573 
1 1 1   -4  -37   10 o   53.845   15.447   37.104   20.059   0.0000   0.0000   37.104   20.059  ?   ?    53.845   15.447 0.000000 15.44720 
1 1 1   -4  -37   12 o   43.726   11.508   23.947   11.690   27.164   15.477   19.674   17.837   46.352   13.649   41.557   14.831 4.795448 20.15517 
1 1 1   -4  -37   13 o   64.800   8.1695   50.289   11.867   44.633   17.642   54.962   16.037   59.039   13.349   66.768   10.849 -7.728920 17.20222 
1 1 1   -4  -37   14 o   75.801   7.6077   68.367   13.041   52.437   19.268   81.833   17.716   63.776   13.595   82.162   9.5856 -18.38563 16.63447 
1 1 1   -4  -37   15 o   77.326   7.6546   71.363   13.391   57.564   20.049   82.477   17.993   66.619   13.589   82.228   9.7339 -15.60935 16.71548 
1 1 1   -4  -37   16 o   60.419   8.9295   44.665   11.996   35.947   17.951   51.699   16.125   51.846   14.526   63.907   11.426 -12.06075 18.48126 
1 1 1   -4  -37   17 o   57.820   13.423   44.326   17.449   44.326   17.449   0.0000   0.0000   57.820   13.423  ?   ?  0.000000 13.42286 
1 1 1   -4  -37   18 o  172.003   7.0183  351.925   27.616  353.378   40.249  350.633   37.960  168.672   10.461  168.743   9.8559 -0.7031250E-01 14.37234 
1 1 1   -4  -37   19 o   56.235   9.2831   39.597   11.550   65.531   17.337   18.903   15.487   71.626   10.902   38.745   13.820 32.88093 17.60268 
1 1 1   -4  -37   20 o   27.220   10.429   7.2937   9.1052   16.906   13.862  -0.0000   12.075   36.666   13.075   25.176   11.012 11.48965 17.09478 
1 1 1   -4  -37   21 o   45.409   12.815   28.513   13.918   0.0000   0.0000   28.513   13.918  ?   ?    45.409   12.815 0.000000 12.81466 
1 1 1   -4  -37   22 o   10.050   5.0810 -18.7194   5.6891 -18.2058   11.389 -18.8901   6.5671   17.646   8.6112   11.329   5.6929 6.316423 10.32288 
1 1 1   -4  -37   23 o   56.119   9.0083   40.389   11.197   48.090   16.708   34.111   15.086   58.352   12.840   48.617   13.199 9.734589 18.41402 
1 1 1   -4  -37   24 o   43.442   9.8168   25.258   9.5454   7.7341   13.401   43.304   13.599   29.350   12.165   56.393   10.914 -27.04310 16.34309 
1 1 1   -4  -37   25 o   25.523   9.7695   7.1357   7.9849   10.592   13.503   5.2770   9.9015   30.695   12.405   25.414   10.488 5.281326 16.24426 
1 1 1   -4  -37   26 o   52.001   8.7390   35.623   10.049   8.8586   16.103   52.690   12.859   30.420   13.008   63.036   9.1673 -32.61658 15.91346 
1 1 1   -4  -37   27 o   55.237   13.947   49.094   17.661   49.094   17.661   0.0000   0.0000   55.237   13.947  ?   ?  0.000000 13.94705 
1 1 1   -4  -37   28 o   31.390   12.992   12.905   15.257   12.905   15.257   0.0000   0.0000   31.390   12.992  ?   ?  0.000000 12.99199 
1 1 1   -4  -36    1 o  123.698   6.5439  177.425   18.491  158.115   27.248  193.907   25.174  115.729   10.381  128.814   8.5737 -13.08533 13.46366 
1 1 1   -4  -36    2 o  174.454   6.9683  352.956   27.812  316.381   40.562  385.409   38.208  163.781   10.865  181.532   9.2114 -17.75146 14.24401 
1 1 1   -4  -36    3 o   46.173   9.7174   25.828   9.9598   27.485   15.012   24.525   13.312   47.379   13.287   44.833   12.490 2.545357 18.23547 
1 1 1   -4  -36    4 o   76.620   7.4025   68.706   12.840   70.957   18.957   66.798   17.454   76.935   11.066   74.777   10.469 2.158318 15.23329 
1 1 1   -4  -36    5 o   18.659   8.5574  -5.7767   8.3005   7.6890   12.486 -16.4392   11.111   31.320   12.156   18.474   8.8923 12.84615 15.06153 
1 1 1   -4  -36    6 o   27.572   11.770   0.3543   13.144   0.3543   13.144   0.0000   0.0000   27.572   11.770  ?   ?  0.000000 11.76987 
1 1 1   -4  -36    7 f   67.611   12.129   55.717   18.109   55.717   18.109   0.0000   0.0000   67.611   12.129  ?   ?  0.000000 12.12911 
1 1 1   -4  -36    8 o   15.509   7.5001 -12.9803   8.1308 -17.4902   12.236  -9.4140   10.881   19.516   9.3779   20.537   9.5515 -1.020739 13.38563 
1 1 1   -4  -36    9 o   33.404   11.086   12.659   9.9052   6.2776   14.776   17.867   13.349   32.180   12.987   39.202   12.863 -7.022003 18.27884 
1 1 1   -4  -36   10 o  126.568   7.1542  186.863   20.674  187.829   28.369  185.768   30.189  125.905   9.9088  124.897   10.645 1.007690 14.54309 
1 1 1   -4  -36   11 o   69.260   9.9994   57.696   15.417   0.0000   0.0000   57.696   15.417  ?   ?    69.260   9.9994 0.000000 9.999434 
1 1 1   -4  -36   12 o   91.670   9.8482  100.371   20.372   0.0000   0.0000  100.371   20.372  ?   ?    91.670   9.8482 0.000000 9.848178 
1 1 1   -4  -36   13 o   31.611   10.974   10.947   9.7170  -3.4999   14.868   21.718   12.838   27.225   12.052   41.981   12.448 -14.75566 17.32633 
1 1 1   -4  -36   14 o  114.232   6.9068  152.847   18.003  170.525   26.499  137.696   24.533  119.440   9.7632  107.091   10.113 12.34857 14.05663 
1 1 1   -4  -36   15 o   28.230   10.774   7.0718   9.6934  -5.5832   15.339   15.485   12.507   26.677   11.994   36.550   12.459 -9.872072 17.29427 
1 1 1   -4  -36   16 o  144.272   6.8586  244.410   22.619  245.934   32.914  243.046   31.136  142.745   10.124  142.258   9.6036 0.4876251 13.95432 
1 1 1   -4  -36   17 o   90.747   10.166  100.592   20.785  100.592   20.785   0.0000   0.0000   90.747   10.166  ?   ?  0.000000 10.16584 
1 1 1   -4  -36   18 o   54.471   13.996   39.334   17.569   39.334   17.569   0.0000   0.0000   54.471   13.996  ?   ?  0.000000 13.99557 
1 1 1   -4  -36   19 o  128.564   6.8723  195.921   20.181  202.913   29.394  189.686   27.756  128.472   10.061  124.398   9.8125 4.074242 14.05352 
1 1 1   -4  -36   20 o   44.904   11.970   26.457   12.546   0.0000   0.0000   26.457   12.546  ?   ?    44.904   11.970 0.000000 11.97003 
1 1 1   -4  -36   21 o   46.133   10.240   27.382   10.547   30.949   15.697   24.445   14.241   47.548   13.672   42.678   13.209 4.869465 19.01028 
1 1 1   -4  -36   22 o   45.068   12.824   27.740   13.880   0.0000   0.0000   27.740   13.880  ?   ?    45.068   12.824 0.000000 12.82407 
1 1 1   -4  -36   23 o   34.672   10.374   15.696   8.8850   26.446   14.516   9.2553   11.236   43.488   13.313   29.825   11.544 13.66304 17.62114 
1 1 1   -4  -36   24 o   27.303   10.034   8.4341   8.2433   11.605   11.195   4.6791   12.183   31.299   11.659   27.328   11.482 3.970350 16.36354 
1 1 1   -4  -36   25 o   31.218   10.301   12.694   8.5568   24.863   11.878  -0.4321   12.337   42.095   11.824   24.595   10.928 17.49948 16.10053 
1 1 1   -4  -36   26 o   37.088   12.461   19.687   12.508   19.687   12.508   0.0000   0.0000   37.088   12.461  ?   ?  0.000000 12.46057 
1 1 1   -4  -36   27 o   24.801   9.8458   6.1079   8.3512  -0.4637   11.901   12.483   11.722   23.725   10.624   31.101   11.853 -7.375652 15.91772 
1 1 1   -4  -36   28 o   47.148   13.160   34.762   14.763   34.762   14.763   0.0000   0.0000   47.148   13.160  ?   ?  0.000000 13.15989 
1 1 1   -4  -36   29 o   19.002   9.0005  -8.0903   10.453  -8.0903   10.453   0.0000   0.0000   19.002   9.0005  ?   ?  0.000000 9.000473 
1 1 1   -4  -35    1 o  199.635   9.9310  465.906   45.307   0.0000   0.0000  465.906   45.307  ?   ?   199.635   9.9310 0.000000 9.930988 
1 1 1   -4  -35    2 f  116.926   6.6722  158.466   17.810  146.020   25.729  169.916   24.679  111.392   10.188  120.557   8.9943 -9.165276 13.59049 
1 1 1   -4  -35    3 o   46.633   9.5599   26.236   9.8763   21.060   14.813   30.378   13.251   42.438   13.520   49.882   11.778 -7.444122 17.93051 
1 1 1   -4  -35    4 o  150.210   6.6646  261.280   22.892  259.716   33.320  262.678   31.505  148.878   9.8177  149.923   9.2112 -1.044449 13.46231 
1 1 1   -4  -35    5 f  211.958   7.2929  520.834   35.383  511.450   51.045  529.514   49.091  208.683   10.706  212.624   10.100 -3.941025 14.71845 
1 1 1   -4  -35    6 o  109.689   6.7368  139.667   16.858  128.827   24.568  149.314   23.176  104.412   10.402  112.876   9.0317 -8.464310 13.77592 
1 1 1   -4  -35    7 o   56.142   9.0224   37.611   11.219   25.163   16.585   48.111   15.232   45.867   14.264   63.176   10.912 -17.30917 17.95925 
1 1 1   -4  -35    8 o   65.830   12.360   52.817   17.967   52.817   17.967   0.0000   0.0000   65.830   12.360  ?   ?  0.000000 12.35978 
1 1 1   -4  -35    9 o   72.616   7.8171   61.940   12.808   60.748   18.741   62.985   17.546   70.795   11.974   72.435   10.904 -1.639488 16.19495 
1 1 1   -4  -35   10 o  109.094   6.4080  138.178   15.955  149.782   25.196  130.409   20.616  112.649   9.8557  105.430   8.6046 7.219200 13.08336 
1 1 1   -4  -35   11 o  167.418   6.8848  325.512   26.367  328.412   38.235  322.881   36.410  166.952   10.036  165.716   9.6256 1.236450 13.90614 
1 1 1   -4  -35   12 o  168.873   9.6524  335.807   37.212   0.0000   0.0000  335.807   37.212  ?   ?   168.873   9.6524 0.000000 9.652409 
1 1 1   -4  -35   14 f  100.076   6.6729  116.861   15.221  102.269   21.118  132.639   21.959   92.513   10.123  105.858   9.1382 -13.34540 13.63724 
1 1 1   -4  -35   15 o  146.247   6.6697  249.299   22.302  217.365   31.366  281.953   31.718  135.028   10.208  154.520   8.9929 -19.49242 13.60460 
1 1 1   -4  -35   16 o  160.850   10.177  309.019   37.335  309.019   37.335   0.0000   0.0000  160.850   10.177  ?   ?  0.000000 10.17715 
1 1 1   -4  -35   17 o   98.604   7.1258  114.342   15.999  120.347   23.498  109.152   21.844   99.775   10.427   95.093   10.178 4.682030 14.57135 
1 1 1   -4  -35   18 o   62.707   8.6707   47.432   12.131   44.960   18.138   49.432   16.318   59.065   13.667   62.822   11.763 -3.756298 18.03186 
1 1 1   -4  -35   20 f  100.095   10.701  123.875   24.175  123.875   24.175   0.0000   0.0000  100.095   10.701  ?   ?  0.000000 10.70125 
1 1 1   -4  -35   21 f   65.571   7.8901   52.000   11.622   58.957   18.162   47.175   15.124   67.650   12.158   60.835   11.259 6.814568 16.57095 
1 1 1   -4  -35   22 o   46.218   10.297   27.343   10.630   34.131   15.972   21.945   14.242   50.220   13.559   40.958   13.277 9.261845 18.97667 
1 1 1   -4  -35   23 o   45.483   12.989   28.089   14.215   0.0000   0.0000   28.089   14.215  ?   ?    45.483   12.989 0.000000 12.98918 
1 1 1   -4  -35   24 o   21.688   9.9105  -5.0377   10.999   0.0000   0.0000  -5.0377   10.999  ?   ?    21.688   9.9105 0.000000 9.910527 
1 1 1   -4  -35   25 f  107.917   6.7811  140.639   16.691  146.417   23.555  134.810   23.655  107.377   9.6726  102.453   10.207 4.923576 14.06238 
1 1 1   -4  -35   26 o   32.722   10.392   14.080   8.7579   13.487   12.070   14.739   12.728   32.842   12.129   33.936   12.469 -1.094013 17.39487 
1 1 1   -4  -35   27 o   68.008   8.1258   58.461   12.418   74.257   18.533   45.589   16.729   73.760   11.321   55.757   13.279 18.00264 17.45002 
1 1 1   -4  -35   28 o   23.595   9.8231   3.8848   8.7941 -14.7734   14.336   15.142   11.135   21.034   10.119   33.175   11.730 -12.14103 15.49133 
1 1 1   -4  -35   29 o   43.006   14.380   30.413   16.661   30.413   16.661   0.0000   0.0000   43.006   14.380  ?   ?  0.000000 14.38010 
1 1 1   -4  -35   30 o   32.051   12.974   13.753   14.797   13.753   14.797   0.0000   0.0000   32.051   12.974  ?   ?  0.000000 12.97384 
1 1 1   -4  -34    1 o  105.193   6.7331  128.222   16.152  106.937   23.272  148.003   22.435   95.156   10.863  112.649   8.7562 -17.49289 13.95234 
1 1 1   -4  -34    2 o   65.467   11.419   51.479   16.515   0.0000   0.0000   51.479   16.515  ?   ?    65.467   11.419 0.000000 11.41931 
1 1 1   -4  -34    3 o  151.671   9.1901  268.120   31.804   0.0000   0.0000  268.120   31.804  ?   ?   151.671   9.1901 0.000000 9.190095 
1 1 1   -4  -34    4 o  140.039   6.5980  226.852   21.122  237.344   30.792  217.527   29.029  142.570   9.4750  136.500   9.3328 6.069901 13.29954 
1 1 1   -4  -34    5 o   35.336   10.764   14.666   9.5048   47.439   14.082 -12.7578   12.882   63.061   10.080   21.845   10.236 41.21515 14.36644 
1 1 1   -4  -34    6 o  169.307   6.8528  331.718   26.543  280.375   38.341  378.972   36.782  154.485   10.896  180.402   8.9216 -25.91624 14.08252 
1 1 1   -4  -34    7 o  131.254   6.6569  199.500   19.965  211.957   28.982  188.251   27.541  134.617   9.4515  126.803   9.5446 7.814194 13.43242 
1 1 1   -4  -34    8 o  131.476   6.6879  200.255   20.091  197.887   29.147  202.398   27.733  129.893   9.8620  131.549   9.2552 -1.656342 13.52474 
1 1 1   -4  -34    9 o   72.535   11.716   63.318   18.817   63.318   18.817   0.0000   0.0000   72.535   11.716  ?   ?  0.000000 11.71553 
1 1 1   -4  -34   10 o   35.527   13.266   11.711   14.512   11.711   14.512   0.0000   0.0000   35.527   13.266  ?   ?  0.000000 13.26582 
1 1 1   -4  -34   11 o  187.717   6.9393  408.547   29.811  484.143   43.831  343.481   40.664  203.414   9.4251  170.859   10.432 32.55443 14.05878 
1 1 1   -4  -34   12 o  134.594   9.0721  212.355   27.828   0.0000   0.0000  212.355   27.828  ?   ?   134.594   9.0721 0.000000 9.072100 
1 1 1   -4  -34   13 o   77.472   6.7769   70.046   11.915   68.476   16.997   71.564   16.707   75.797   10.028   77.635   9.5907 -1.838860 13.87584 
1 1 1   -4  -34   14 o   96.257   9.2029  109.352   20.060   0.0000   0.0000  109.352   20.060  ?   ?    96.257   9.2029 0.000000 9.202880 
1 1 1   -4  -34   15 o  100.321   9.4064  119.076   21.381  119.076   21.381   0.0000   0.0000  100.321   9.4064  ?   ?  0.000000 9.406410 
1 1 1   -4  -34   16 o   42.445   9.8122   22.056   9.3566   21.596   12.347   22.676   14.340   41.975   12.143   43.163   13.236 -1.187901 17.96236 
1 1 1   -4  -34   17 o   79.238   7.4412   73.881   13.359   89.124   20.706   63.012   17.484   85.978   10.739   72.029   10.931 13.94891 15.32373 
1 1 1   -4  -34   18 o   45.972   13.344   26.468   14.888   0.0000   0.0000   26.468   14.888  ?   ?    45.972   13.344 0.000000 13.34428 
1 1 1   -4  -34   19 o   82.979   7.2777   81.241   13.704   83.930   21.063   79.268   18.046   82.704   11.413   80.983   9.9278 1.721275 15.12692 
1 1 1   -4  -34   20 o  155.487   10.173  291.829   36.062  291.829   36.062   0.0000   0.0000  155.487   10.173  ?   ?  0.000000 10.17311 
1 1 1   -4  -34   21 o   89.897   10.257   99.008   20.761   99.008   20.761   0.0000   0.0000   89.897   10.257  ?   ?  0.000000 10.25745 
1 1 1   -4  -34   22 o   35.566   10.713   15.824   9.4510   28.433   15.511   8.3780   11.919   46.464   13.658   30.473   11.863 15.99089 18.09101 
1 1 1   -4  -34   23 o   44.388   10.122   25.059   10.071   44.501   16.268   12.980   12.823   58.257   12.552   34.037   12.514 24.22015 17.72412 
1 1 1   -4  -34   24 o   25.279   10.510   3.2988   10.048   0.0000   0.0000   3.2988   10.048  ?   ?    25.279   10.510 0.000000 10.51006 
1 1 1   -4  -34   25 f   18.242   8.4741  -6.2874   8.5253   0.0000   0.0000  -6.2874   8.5253  ?   ?    18.242   8.4741 0.000000 8.474106 
1 1 1   -4  -34   26 o   61.195   8.0133   46.389   10.972   32.224   17.132   56.239   14.286   47.237   14.464   66.406   9.6678 -19.16933 17.39741 
1 1 1   -4  -34   27 o   56.039   8.6775   39.819   10.788   57.729   16.987   27.714   13.965   65.281   11.784   44.177   12.953 21.10421 17.51130 
1 1 1   -4  -34   28 o   31.601   12.872   10.435   14.673   10.435   14.673   0.0000   0.0000   31.601   12.872  ?   ?  0.000000 12.87233 
1 1 1   -4  -34   29 o   47.357   9.8465   30.196   10.341   46.001   14.694   14.689   14.555   57.209   11.602   33.586   13.099 23.62290 17.49848 
1 1 1   -4  -34   30 o   25.542   11.005   3.7315   11.689   3.7315   11.689   0.0000   0.0000   25.542   11.005  ?   ?  0.000000 11.00455 
1 1 1   -4  -34   31 o   43.290   14.234   31.217   16.343   31.217   16.343   0.0000   0.0000   43.290   14.234  ?   ?  0.000000 14.23445 
1 1 1   -4  -33    1 o  165.586   6.7166  316.709   25.443  333.343   37.405  302.385   34.710  169.197   9.6840  161.188   9.4346 8.008957 13.52005 
1 1 1   -4  -33    2 o  236.015   7.6346  644.247   41.253  564.208   59.247  719.566   57.473  219.468   11.820  248.620   10.105 -29.15172 15.55039 
1 1 1   -4  -33    3 o  110.758   9.0076  143.108   22.674   0.0000   0.0000  143.108   22.674  ?   ?   110.758   9.0076 0.000000 9.007634 
1 1 1   -4  -33    4 o  170.537   9.4171  338.549   36.673   0.0000   0.0000  338.549   36.673  ?   ?   170.537   9.4171 0.000000 9.417084 
1 1 1   -4  -33    5 o   32.136   10.618   11.498   9.0900   4.1556   13.551   17.505   12.257   30.223   12.348   38.880   12.287 -8.657625 17.41961 
1 1 1   -4  -33    6 o   95.842   6.8418  106.550   14.933  105.256   21.782  107.699   20.513   94.572   10.208   95.849   9.4589 -1.276779 13.91702 
1 1 1   -4  -33    7 o  119.324   6.6477  164.806   18.112  149.182   26.324  178.853   24.960  112.724   10.300  123.869   8.8482 -11.14520 13.57901 
1 1 1   -4  -33    8 o  142.328   8.6832  235.799   28.197   0.0000   0.0000  235.799   28.197  ?   ?   142.328   8.6832 0.000000 8.683228 
1 1 1   -4  -33    9 f  203.343   7.1000  478.427   33.046  528.238   48.179  434.173   45.412  212.750   9.9056  192.688   10.318 20.06239 14.30343 
1 1 1   -4  -33   10 f   96.346   10.344  109.525   22.489  109.525   22.489   0.0000   0.0000   96.346   10.344  ?   ?  0.000000 10.34380 
1 1 1   -4  -33   11 o   47.359   11.598   27.351   12.489   27.351   12.489   0.0000   0.0000   47.359   11.598  ?   ?  0.000000 11.59756 
1 1 1   -4  -33   12 o   73.657   6.5707   63.182   10.979   68.674   16.226   58.546   14.909   76.197   9.4947   70.266   9.4988 5.930977 13.43045 
1 1 1   -4  -33   13 o   70.238   7.2144   57.723   11.451   39.350   15.130   82.363   17.522   56.765   12.003   83.552   9.3056 -26.78667 15.18731 
1 1 1   -4  -33   14 o  123.983   9.0150  180.184   25.448  180.184   25.448   0.0000   0.0000  123.983   9.0150  ?   ?  0.000000 9.015041 
1 1 1   -4  -33   15 o  170.311   9.7134  340.695   37.767   0.0000   0.0000  340.695   37.767  ?   ?   170.311   9.7134 0.000000 9.713395 
1 1 1   -4  -33   16 o   99.920   6.6591  116.170   15.166  133.754   20.994   96.977   21.934  106.722   8.6553   90.111   10.835 16.61119 13.86752 
1 1 1   -4  -33   17 o   45.165   12.201   25.135   12.928   0.0000   0.0000   25.135   12.928  ?   ?    45.165   12.201 0.000000 12.20086 
1 1 1   -4  -33   18 o   35.406   11.446   14.631   10.590   8.1377   15.962   19.738   14.155   34.037   13.579   40.818   13.236 -6.781078 18.96285 
1 1 1   -4  -33   19 o  104.266   6.9389  127.138   16.491  147.757   24.827  110.857   22.062  111.370   9.8247   96.228   10.154 15.14288 14.12894 
1 1 1   -4  -33   20 o   27.820   10.846   6.1240   9.9733 -10.7592   15.456   18.169   13.055   24.995   11.541   39.011   12.716 -14.01600 17.17200 
1 1 1   -4  -33   21 o   62.532   11.912   48.895   16.453   48.895   16.453   0.0000   0.0000   62.532   11.912  ?   ?  0.000000 11.91191 
1 1 1   -4  -33   22 o   85.922   10.261   90.150   19.813   90.150   19.813   0.0000   0.0000   85.922   10.261  ?   ?  0.000000 10.26131 
1 1 1   -4  -33   23 o   59.942   13.401   46.956   17.952   46.956   17.952   0.0000   0.0000   59.942   13.401  ?   ?  0.000000 13.40109 
1 1 1   -4  -33   24 o   66.473   8.3272   53.695   12.412   64.054   18.353   44.963   16.849   70.887   11.701   58.526   12.906 12.36159 17.42088 
1 1 1   -4  -33   25 o   31.198   12.098   9.4732   12.357   0.0000   0.0000   9.4732   12.357  ?   ?    31.198   12.098 0.000000 12.09767 
1 1 1   -4  -33   26 o   62.754   11.969   51.926   16.591   0.0000   0.0000   51.926   16.591  ?   ?    62.754   11.969 0.000000 11.96900 
1 1 1   -4  -33   27 o   65.841   7.8276   53.317   11.584   43.078   16.263   63.860   16.503   55.935   12.940   70.304   10.566 -14.36919 16.70617 
1 1 1   -4  -33   28 o   82.926   6.9083   83.543   13.014   73.119   18.841   93.054   17.997   74.071   11.466   85.646   9.3162 -11.57492 14.77337 
1 1 1   -4  -33   29 o   59.620   13.759   52.007   18.423   52.007   18.423   0.0000   0.0000   59.620   13.759  ?   ?  0.000000 13.75897 
1 1 1   -4  -33   30 o   36.415   11.141   18.519   10.168   29.360   15.969   11.128   13.186   43.633   14.051   31.059   12.358 12.57334 18.71274 
1 1 1   -4  -33   31 o   53.261   13.040   42.815   15.791   42.815   15.791   0.0000   0.0000   53.261   13.040  ?   ?  0.000000 13.03977 
1 1 1   -4  -33   32 o   44.308   14.310   32.578   16.556   32.578   16.556   0.0000   0.0000   44.308   14.310  ?   ?  0.000000 14.31017 
1 1 1   -4  -32    1 o  100.528   6.5190  116.902   14.942  117.631   22.064  116.285   20.308  100.289   9.7186   99.857   8.9668 0.4322739 13.22328 
1 1 1   -4  -32    2 o  141.204   6.4950  230.182   20.968  233.331   30.584  227.388   28.803  141.606   9.4760  139.879   9.0305 1.726517 13.08989 
1 1 1   -4  -32    3 o  118.922   6.4784  163.413   17.595  149.368   25.709  175.786   24.131  113.033   10.026  122.987   8.6133 -9.954704 13.21757 
1 1 1   -4  -32    4 o  251.814   10.942  739.058   63.012   0.0000   0.0000  739.058   63.012  ?   ?   251.814   10.942 0.000000 10.94157 
1 1 1   -4  -32    5 o  172.608   9.4460  346.410   37.235   0.0000   0.0000  346.410   37.235  ?   ?   172.608   9.4460 0.000000 9.446004 
1 1 1   -4  -32    6 o  189.963   6.9754  416.834   30.325  410.557   43.739  422.644   42.081  187.705   10.203  190.615   9.6615 -2.910385 14.05159 
1 1 1   -4  -32    7 o  106.841   6.4010  132.036   15.606  134.646   23.917  130.101   20.594  107.246   9.8378  105.673   8.5746 1.572975 13.05010 
1 1 1   -4  -32    8 o  270.314   8.0765  845.999   49.992  886.570   71.912  808.054   69.546  275.364   11.417  262.796   11.572 12.56790 16.25607 
1 1 1   -4  -32    9 o  140.224   6.4751  227.240   20.758  240.676   30.904  216.193   28.021  143.672   9.4352  136.238   9.0229 7.434372 13.05506 
1 1 1   -4  -32   10 o   66.675   6.6807   51.804   10.074   71.292   14.957   35.623   13.629   77.992   8.5030   54.254   11.325 23.73782 14.16147 
1 1 1   -4  -32   11 o  108.229   9.1227  136.949   22.424  136.949   22.424   0.0000   0.0000  108.229   9.1227  ?   ?  0.000000 9.122682 
1 1 1   -4  -32   12 o  105.184   8.8984  129.344   21.255  129.344   21.255   0.0000   0.0000  105.184   8.8984  ?   ?  0.000000 8.898416 
1 1 1   -4  -32   13 o  108.060   8.9311  136.590   21.927  136.590   21.927   0.0000   0.0000  108.060   8.9311  ?   ?  0.000000 8.931067 
1 1 1   -4  -32   14 o  147.056   6.3915  250.208   21.495  242.988   30.675  257.173   30.130  144.156   9.3325  148.453   8.8942 -4.296524 12.89193 
1 1 1   -4  -32   15 o  174.007   9.5739  354.362   38.043   0.0000   0.0000  354.362   38.043  ?   ?   174.007   9.5739 0.000000 9.573895 
1 1 1   -4  -32   16 o  148.429   9.5579  258.450   32.350   0.0000   0.0000  258.450   32.350  ?   ?   148.429   9.5579 0.000000 9.557943 
1 1 1   -4  -32   17 o   82.256   9.7118   80.246   17.961   0.0000   0.0000   80.246   17.961  ?   ?    82.256   9.7118 0.000000 9.711812 
1 1 1   -4  -32   18 o   99.266   6.8345  114.760   15.458   75.790   21.145  159.493   22.654   79.123   12.036  116.629   8.5322 -37.50653 14.75377 
1 1 1   -4  -32   19 o   31.003   10.826   10.276   9.4639   5.3829   13.057   15.690   13.737   30.216   12.203   37.668   13.049 -7.451292 17.86602 
1 1 1   -4  -32   20 o   96.746   7.0399  109.469   15.507  110.789   23.502  108.452   20.636   96.040   10.865   95.502   9.5537 0.5374222 14.46825 
1 1 1   -4  -32   21 o   56.070   8.7599   37.803   10.892   7.5201   17.572   56.695   13.879   34.691   14.103   68.829   9.0126 -34.13777 16.73701 
1 1 1   -4  -32   22 o   63.703   8.2871   48.528   11.816   53.806   18.660   44.995   15.266   65.397   12.905   60.210   11.479 5.187321 17.27162 
1 1 1   -4  -32   23 o   89.913   10.158   98.183   20.572   98.183   20.572   0.0000   0.0000   89.913   10.158  ?   ?  0.000000 10.15811 
1 1 1   -4  -32   24 o   18.616   8.3558  -2.9603   7.4097 -13.2269   11.667   3.9795   9.5926   19.853   9.4340   25.664   10.425 -5.810583 14.05989 
1 1 1   -4  -32   25 o   97.209   6.7236  111.925   14.891  124.138   21.559  100.783   20.593  100.873   9.4322   90.411   10.108 10.46196 13.82545 
1 1 1   -4  -32   26 o   79.590   7.5500   76.231   13.611   74.891   20.007   77.385   18.570   76.397   11.803   78.468   10.594 -2.070396 15.86029 
1 1 1   -4  -32   28 o   23.272   9.3491   4.0122   7.6201 -17.0861   13.062   14.898   9.3822   19.852   9.5772   34.019   10.750 -14.16649 14.39745 
1 1 1   -4  -32   29 o   23.797   9.6957   4.0009   8.3270   0.8892   11.559   7.3582   12.006   24.864   10.827   28.904   11.691 -4.039625 15.93441 
1 1 1   -4  -32   30 o   43.828   10.706   26.054   10.663   29.777   16.401   23.327   14.035   44.637   14.226   40.330   13.187 4.306171 19.39780 
1 1 1   -4  -32   31 o   37.778   11.114   19.929   10.266   29.305   16.042   13.427   13.361   43.675   14.085   32.649   12.601 11.02583 18.89902 
1 1 1   -4  -32   32 f   42.933   13.253   28.348   14.348   28.348   14.348   0.0000   0.0000   42.933   13.253  ?   ?  0.000000 13.25324 
1 1 1   -4  -32   33 o   26.067   11.607   1.8870   13.998   1.8870   13.998   0.0000   0.0000   26.067   11.607  ?   ?  0.000000 11.60727 
1 1 1   -4  -31    1 o   82.222   10.047   79.409   18.545   79.409   18.545   0.0000   0.0000   82.222   10.047  ?   ?  0.000000 10.04693 
1 1 1   -4  -31    2 o  153.890   6.5695  273.147   23.123  252.402   33.610  291.789   31.861  147.303   10.013  158.682   8.7930 -11.37866 13.32551 
1 1 1   -4  -31    3 o   87.821   6.7330   89.338   13.452   84.608   19.705   93.465   18.408   84.834   10.346   89.462   9.1026 -4.628349 13.78042 
1 1 1   -4  -31    4 o  260.151   7.9392  781.741   47.293  766.032   68.038  796.426   65.782  256.407   11.605  261.671   10.991 -5.264832 15.98353 
1 1 1   -4  -31    5 o  265.207   11.245  818.966   68.212   0.0000   0.0000  818.966   68.212  ?   ?   265.207   11.245 0.000000 11.24520 
1 1 1   -4  -31    6 o   61.333   9.0181   44.423   12.301   0.0000   0.0000   44.423   12.301  ?   ?    61.333   9.0181 0.000000 9.018093 
1 1 1   -4  -31    7 o  130.983   6.3906  198.072   19.131  212.294   28.671  186.658   25.686  135.084   9.3155  126.711   8.8992 8.373436 12.88310 
1 1 1   -4  -31    8 o  213.962   7.2042  528.695   35.286  562.910   51.149  497.624   48.742  219.977   10.170  206.756   10.316 13.22169 14.48659 
1 1 1   -4  -31    9 o   65.803   6.4383   50.367   9.5881   34.122   13.679   66.057   13.444   53.110   11.564   75.206   7.9162 -22.09614 14.01364 
1 1 1   -4  -31   10 o   48.271   7.1782   27.467   7.7019   28.140   12.051   27.002   10.014   48.208   11.129   47.423   9.5422 0.7856560 14.65999 
1 1 1   -4  -31   11 o  228.936   7.3723  605.972   38.641  639.525   55.438  574.266   53.889  234.227   10.350  221.830   10.628 12.39705 14.83497 
1 1 1   -4  -31   12 o   79.726   9.4877   74.821   17.001   74.821   17.001   0.0000   0.0000   79.726   9.4877  ?   ?  0.000000 9.487705 
1 1 1   -4  -31   13 o  155.497   9.2577  281.773   32.851  281.773   32.851   0.0000   0.0000  155.497   9.2577  ?   ?  0.000000 9.257657 
1 1 1   -4  -31   14 o  174.546   6.6908  352.247   26.723  341.821   38.284  362.155   37.319  171.096   9.8016  176.296   9.2664 -5.200760 13.48844 
1 1 1   -4  -31   15 o  136.691   8.7746  217.856   27.351   0.0000   0.0000  217.856   27.351  ?   ?   136.691   8.7746 0.000000 8.774594 
1 1 1   -4  -31   16 o  128.164   6.5922  190.268   19.303  152.410   26.887  230.537   27.730  113.734   10.428  140.604   8.6449 -26.86971 13.54561 
1 1 1   -4  -31   17 o   46.608   12.043   26.563   12.959   0.0000   0.0000   26.563   12.959  ?   ?    46.608   12.043 0.000000 12.04332 
1 1 1   -4  -31   18 o   72.336   11.182   62.907   17.946   0.0000   0.0000   62.907   17.946  ?   ?    72.336   11.182 0.000000 11.18236 
1 1 1   -4  -31   19 o   91.020   6.9057   96.542   14.302   63.192   19.508  135.295   21.029   72.113   12.238  107.397   8.6135 -35.28465 14.96507 
1 1 1   -4  -31   20 o   49.205   9.8532   29.380   10.727   27.874   14.950   30.978   15.399   47.537   13.233   49.996   13.231 -2.459656 18.71353 
1 1 1   -4  -31   21 o   81.134   7.7221   77.404   14.190   79.845   20.894   75.313   19.332   81.200   11.550   79.029   10.966 2.171822 15.92598 
1 1 1   -4  -31   22 o   81.066   7.6746   77.415   14.093   78.295   20.688   76.654   19.250   80.197   11.589   79.628   10.825 0.5690155 15.85820 
1 1 1   -4  -31   23 o   41.211   11.251   21.072   10.925   41.534   16.583   5.3797   14.522   57.392   12.917   31.182   12.766 26.21047 18.16107 
1 1 1   -4  -31   24 o   87.798   11.159   94.456   21.954   94.456   21.954   0.0000   0.0000   87.798   11.159  ?   ?  0.000000 11.15942 
1 1 1   -4  -31   25 o  115.174   6.9241  156.395   18.197  171.601   26.285  142.400   25.217  119.101   9.7114  108.078   10.302 11.02345 14.15808 
1 1 1   -4  -31   26 o   85.471   7.1686   86.926   13.917   83.129   21.141   89.829   18.488   81.197   11.694   85.702   9.5733 -4.504768 15.11294 
1 1 1   -4  -31   27 o   58.258   8.5366   41.628   11.063   36.044   15.300   47.745   16.014   52.150   12.876   60.743   11.926 -8.592384 17.55068 
1 1 1   -4  -31   28 o   48.883   12.873   32.236   14.623   0.0000   0.0000   32.236   14.623  ?   ?    48.883   12.873 0.000000 12.87325 
1 1 1   -4  -31   29 o   97.192   7.1273  114.006   15.770  110.568   22.918  117.099   21.733   92.610   11.010   96.245   9.9956 -3.635094 14.87054 
1 1 1   -4  -31   30 o   82.671   7.2747   83.337   13.646   59.011   19.350  107.409   19.249   64.968   13.436   92.322   9.2180 -27.35388 16.29379 
1 1 1   -4  -31   31 o   58.575   9.1057   44.093   11.830   44.148   17.984   44.052   15.707   54.500   14.240   55.942   12.557 -1.441700 18.98528 
1 1 1   -4  -31   32 o   28.127   10.660   9.1556   9.4474   18.753   14.890   2.6885   12.223   36.477   13.472   25.803   11.185 10.67456 17.50984 
1 1 1   -4  -31   33 o   60.110   13.799   55.269   18.612   55.269   18.612   0.0000   0.0000   60.110   13.799  ?   ?  0.000000 13.79891 
1 1 1   -4  -31   34 o   23.233   10.368   0.0000   11.233   0.0000   11.233   0.0000   0.0000   23.233   10.368  ?   ?  0.000000 10.36832 
1 1 1   -4  -30    1 o   90.933   9.7202   96.607   19.949   96.607   19.949   0.0000   0.0000   90.933   9.7202  ?   ?  0.000000 9.720232 
1 1 1   -4  -30    2 o  235.182   10.885  641.843   58.524  641.843   58.524   0.0000   0.0000  235.182   10.885  ?   ?  0.000000 10.88463 
1 1 1   -4  -30    3 o  416.973   10.773  2014.77  102.889  1981.36  146.631  2047.16  144.409  411.069   15.588  418.142   15.090 -7.073334 21.69559 
1 1 1   -4  -30    4 o  170.575   6.7124  335.387   26.196  385.590   37.949  289.688   36.207  182.501   9.0993  157.936   10.052 24.56422 13.55903 
1 1 1   -4  -30    5 o  139.926   6.3804  225.748   20.413  262.751   30.363  195.230   27.574  150.597   8.8335  129.648   9.3402 20.94925 12.85579 
1 1 1   -4  -30    6 o  359.892   9.6113  1499.09   79.225  1626.06  113.219  1377.27  110.900  373.224   13.254  343.022   14.133 30.20157 19.37552 
1 1 1   -4  -30    7 o  283.004   11.610  932.112   75.164   0.0000   0.0000  932.112   75.164  ?   ?   283.004   11.610 0.000000 11.61020 
1 1 1   -4  -30    8 o  297.511   8.4757  1023.10   57.748  1097.84   82.519  951.365   80.842  307.027   11.746  285.528   12.380 21.49866 17.06543 
1 1 1   -4  -30    9 o   75.949   6.3282   66.866   10.918   50.567   15.988   81.108   14.945   65.101   11.112   83.464   7.9051 -18.36303 13.63659 
1 1 1   -4  -30   10 o  134.807   6.2598  209.711   19.292  199.417   27.857  219.199   26.744  130.905   9.3443  137.441   8.5302 -6.536560 12.65225 
1 1 1   -4  -30   11 o  117.995   9.0453  162.117   24.281  162.117   24.281   0.0000   0.0000  117.995   9.0453  ?   ?  0.000000 9.045346 
1 1 1   -4  -30   12 f  194.450   6.9003  436.632   30.710  438.671   44.022  434.699   42.863  194.139   9.9242  193.321   9.7028 0.8186035 13.87931 
1 1 1   -4  -30   13 o   48.645   7.4147   27.938   8.0076   41.721   12.413   18.116   10.480   59.260   9.4549   38.956   11.162 20.30459 14.62810 
1 1 1   -4  -30   15 o   28.433   9.3076   9.0341   6.9909   22.748   10.571  -1.6259   9.3201   43.326   10.706   22.299   9.7155 21.02777 14.45695 
1 1 1   -4  -30   16 o  136.507   6.2951  215.402   19.647  211.145   27.979  219.544   27.593  134.525   9.1268  137.265   8.8155 -2.740845 12.68905 
1 1 1   -4  -30   17 o  112.747   6.4345  147.218   16.562  129.827   23.408  164.651   23.436  105.116   9.8278  118.779   8.6667 -13.66319 13.10329 
1 1 1   -4  -30   18 o   20.765   9.7106 -11.0261   11.495   0.0000   0.0000 -11.0261   11.495  ?   ?    20.765   9.7106 0.000000 9.710585 
1 1 1   -4  -30   19 o  128.295   9.4795  193.085   27.683   0.0000   0.0000  193.085   27.683  ?   ?   128.295   9.4795 0.000000 9.479516 
1 1 1   -4  -30   20 o   48.068   9.2869   27.860   9.8631   26.532   12.972   29.680   15.185   46.507   12.065   49.097   13.206 -2.590000 17.88744 
1 1 1   -4  -30   21 o   46.187   10.798   26.099   11.228   31.880   16.854   21.485   15.055   50.744   14.022   42.625   13.635 8.118683 19.55836 
1 1 1   -4  -30   22 o   35.830   10.962   15.291   9.8425   15.033   13.641   15.572   14.215   37.138   12.995   37.809   13.263 -0.6704865 18.56825 
1 1 1   -4  -30   23 o   18.189   8.3121  -4.9535   7.7391   8.2204   11.502 -15.8514   10.461   30.731   11.735   17.762   8.5693 12.96871 14.53050 
1 1 1   -4  -30   24 o   59.124   8.1185   41.724   10.714   52.477   15.837   32.651   14.548   65.497   10.932   50.984   12.536 14.51326 16.63338 
1 1 1   -4  -30   25 o   29.347   12.458   2.0185   14.583   2.0185   14.583   0.0000   0.0000   29.347   12.458  ?   ?  0.000000 12.45793 
1 1 1   -4  -30   26 o   82.209   7.5833   80.335   14.130  107.024   20.661   56.882   19.368   93.968   9.7320   66.664   13.141 27.30415 16.35231 
1 1 1   -4  -30   27 o   38.162   13.653   17.074   15.127   17.074   15.127   0.0000   0.0000   38.162   13.653  ?   ?  0.000000 13.65323 
1 1 1   -4  -30   28 o   79.255   7.2692   75.192   13.060   66.827   18.235   84.001   18.714   72.550   11.335   82.232   10.142 -9.681877 15.20962 
1 1 1   -4  -30   29 o  120.241   9.4023  178.464   25.711   0.0000   0.0000  178.464   25.711  ?   ?   120.241   9.4023 0.000000 9.402318 
1 1 1   -4  -30   30 o  131.561   6.9502  207.868   20.887  227.758   30.213  189.661   28.908  134.702   9.8523  122.259   10.413 12.44293 14.33536 
1 1 1   -4  -30   31 o   12.444   6.1966 -16.9062   7.0085 -24.3752   9.8057  -9.1059   10.021   14.440   7.2120   18.867   8.8990 -4.427391 11.45447 
1 1 1   -4  -30   32 o   24.742   9.9028   5.2727   8.5164   28.811   14.701  -6.6175   10.448   44.526   13.349   20.152   9.3682 24.37425 16.30857 
1 1 1   -4  -30   33 o   33.422   10.914   15.173   9.6158   6.8598   14.906   21.097   12.584   29.607   12.583   38.294   12.485 -8.686949 17.72555 
1 1 1   -4  -30   34 o   40.068   14.073   25.085   16.008   25.085   16.008   0.0000   0.0000   40.068   14.073  ?   ?  0.000000 14.07300 
1 1 1   -4  -30   35 o   59.262   13.805   54.743   18.405   54.743   18.405   0.0000   0.0000   59.262   13.805  ?   ?  0.000000 13.80483 
1 1 1   -4  -29    1 o  181.399   6.7978  378.945   28.219  357.902   40.849  398.154   39.027  175.764   10.182  185.590   9.2017 -9.825623 13.72361 
1 1 1   -4  -29    2 o  373.969   9.9252  1615.63   85.014  1552.79  121.338  1676.22  119.147  364.992   14.531  379.584   13.715 -14.59192 19.98085 
1 1 1   -4  -29    3 o  379.336   14.393  1677.01  124.934  1677.01  124.934   0.0000   0.0000  379.336   14.393  ?   ?  0.000000 14.39274 
1 1 1   -4  -29    4 o   92.557   6.4345   98.974   13.568   87.414   21.654  106.446   17.409   86.213   11.222   95.806   7.9993 -9.592850 13.78161 
1 1 1   -4  -29    5 f  119.893   6.2963  165.723   17.244  189.889   25.897  146.473   23.114  128.015   8.8797  112.326   9.0528 15.68814 12.68080 
1 1 1   -4  -29    6 o   32.295   9.2081   12.328   7.1491   11.218   13.046   12.804   8.5466   34.546   12.635   33.283   10.221 1.262806 16.25125 
1 1 1   -4  -29    7 o  225.867   7.3065  588.017   37.783  605.885   54.171  571.091   52.723  228.641   10.362  221.959   10.391 6.682236 14.67431 
1 1 1   -4  -29    8 o  195.397   9.6504  442.324   43.094   0.0000   0.0000  442.324   43.094  ?   ?   195.397   9.6504 0.000000 9.650385 
1 1 1   -4  -29    9 o  323.471   12.667  1219.39   93.746   0.0000   0.0000  1219.39   93.746  ?   ?   323.471   12.667 0.000000 12.66660 
1 1 1   -4  -29   10 o  255.915   11.210  761.591   65.609  761.591   65.609   0.0000   0.0000  255.915   11.210  ?   ?  0.000000 11.21049 
1 1 1   -4  -29   11 o  196.974   6.9125  447.526   31.165  439.406   44.729  455.188   43.448  194.494   10.066  198.083   9.5967 -3.589218 13.90760 
1 1 1   -4  -29   12 o  236.702   7.5040  646.949   40.667  637.978   58.042  655.599   56.996  234.123   10.844  237.454   10.496 -3.330841 15.09189 
1 1 1   -4  -29   13 o  147.258   8.9409  251.861   30.040   0.0000   0.0000  251.861   30.040  ?   ?   147.258   8.9409 0.000000 8.940906 
1 1 1   -4  -29   14 o   80.503   6.2866   75.109   11.510   80.382   17.151   70.788   15.525   82.802   9.1899   77.704   8.8746 5.097809 12.77551 
1 1 1   -4  -29   15 o   80.137   9.0251   75.337   16.292   75.337   16.292   0.0000   0.0000   80.137   9.0251  ?   ?  0.000000 9.025138 
1 1 1   -4  -29   16 o   79.013   9.5188   73.507   16.895   73.507   16.895   0.0000   0.0000   79.013   9.5188  ?   ?  0.000000 9.518797 
1 1 1   -4  -29   17 o  114.172   6.1891  150.730   16.138  157.418   23.514  144.773   22.190  116.155   8.8983  111.396   8.7597 4.759155 12.48643 
1 1 1   -4  -29   18 o  195.214   6.9990  440.859   31.271  422.729   44.401  458.702   44.049  190.164   10.223  198.294   9.7197 -8.129898 14.10592 
1 1 1   -4  -29   19 o  122.779   9.1509  176.276   25.571   0.0000   0.0000  176.276   25.571  ?   ?   122.779   9.1509 0.000000 9.150902 
1 1 1   -4  -29   20 o   38.159   12.263   16.840   12.168   0.0000   0.0000   16.840   12.168  ?   ?    38.159   12.263 0.000000 12.26318 
1 1 1   -4  -29   21 o  140.351   6.5053  228.299   20.874  219.229   29.566  237.313   29.474  136.680   9.4950  142.370   9.0780 -5.689697 13.13642 
1 1 1   -4  -29   22 o   60.107   8.2033   42.789   11.009   35.114   14.526   53.146   16.875   53.446   12.134   66.212   11.536 -12.76652 16.74279 
1 1 1   -4  -29   23 o   91.682   7.4330   98.339   15.488  100.134   22.589   96.746   21.278   91.450   10.995   90.036   10.506 1.414291 15.20767 
1 1 1   -4  -29   24 o  113.057   6.9945  149.193   18.039  148.912   26.167  149.447   24.903  111.782   10.328  112.204   9.7792 -0.4217453 14.22332 
1 1 1   -4  -29   25 o   48.314   9.8509   28.580   10.540   32.480   16.956   26.124   13.456   50.683   14.087   45.743   12.486 4.940075 18.82380 
1 1 1   -4  -29   26 o   44.215   12.815   24.551   13.740   24.551   13.740   0.0000   0.0000   44.215   12.815  ?   ?  0.000000 12.81530 
1 1 1   -4  -29   27 f   24.245   9.7097   3.8691   8.1925  -8.9967   14.157   10.347   10.045   24.097   11.097   31.016   11.123 -6.918896 15.71165 
1 1 1   -4  -29   28 o   52.923   13.814   36.982   16.936   36.982   16.936   0.0000   0.0000   52.923   13.814  ?   ?  0.000000 13.81417 
1 1 1   -4  -29   29 o   95.466   6.7350  108.210   14.645  109.779   21.093  106.750   20.350   94.317   9.9029   93.147   9.6705 1.169701 13.84147 
1 1 1   -4  -29   30 o   30.160   11.994   7.9692   12.414   0.0000   0.0000   7.9692   12.414  ?   ?    30.160   11.994 0.000000 11.99442 
1 1 1   -4  -29   31 o   64.743   8.0204   51.549   11.649   51.010   16.590   52.073   16.361   61.864   12.132   62.748   11.808 -0.8839264 16.92937 
1 1 1   -4  -29   32 f   33.603   10.456   14.700   8.9107   3.1012   15.509   20.416   10.887   29.050   12.596   38.923   11.443 -9.872290 17.01793 
1 1 1   -4  -29   33 o   71.617   7.7088   63.712   12.457   76.989   17.754   50.839   17.483   76.535   10.387   59.718   13.129 16.81735 16.74080 
1 1 1   -4  -29   34 f   77.230   7.7818   74.861   13.590   71.376   20.014   77.842   18.511   70.522   12.853   75.712   10.985 -5.190056 16.90816 
1 1 1   -4  -29   35 o   98.734   7.2847  121.717   16.372  140.431   24.125  105.740   22.291  101.817   10.486   87.057   11.446 14.75999 15.52318 
1 1 1   -4  -28    1 o  488.735   12.128  2762.51  135.877  2852.42  193.372  2674.82  190.969  494.177   17.095  478.342   17.444 15.83444 24.42409 
1 1 1   -4  -28    2 o  139.997   6.4816  225.715   20.745  226.781   30.137  224.754   28.600  139.959   9.4483  139.394   8.9980 0.5652008 13.04742 
1 1 1   -4  -28    3 o  230.613   7.3985  612.327   39.063  626.798   56.480  599.058   54.084  232.779   10.612  227.602   10.393 5.177216 14.85368 
1 1 1   -4  -28    4 o  262.829   11.431  800.005   68.709  800.005   68.709   0.0000   0.0000  262.829   11.431  ?   ?  0.000000 11.43085 
1 1 1   -4  -28    5 o  353.861   13.676  1455.34  110.733  1455.34  110.733   0.0000   0.0000  353.861   13.676  ?   ?  0.000000 13.67613 
1 1 1   -4  -28    6 o  348.804   9.4007  1404.09   75.101  1424.22  107.009  1384.55  105.426  350.091   13.358  345.178   13.348 4.913116 18.88416 
1 1 1   -4  -28    7 o  322.295   8.9256  1198.38   65.883  1177.45   93.867  1218.70   92.493  318.350   12.889  324.024   12.475 -5.673981 17.93728 
1 1 1   -4  -28    8 o   54.763   6.7152   35.004   8.2541   30.361   11.693   39.616   11.653   50.340   10.474   57.928   9.0727 -7.587994 13.85705 
1 1 1   -4  -28   10 o  342.843   13.193  1368.93  103.496   0.0000   0.0000  1368.93  103.496  ?   ?   342.843   13.193 0.000000 13.19290 
1 1 1   -4  -28   11 o  108.640   6.1584  136.179   15.275  130.269   22.109  141.575   21.128  105.812   9.2060  110.472   8.4057 -4.659317 12.46620 
1 1 1   -4  -28   12 o  142.789   8.8752  236.379   28.908   0.0000   0.0000  236.379   28.908  ?   ?   142.789   8.8752 0.000000 8.875247 
1 1 1   -4  -28   13 o  195.718   6.9123  441.800   30.965  450.330   44.282  433.638   43.316  196.981   9.8374  193.294   9.8075 3.686737 13.89106 
1 1 1   -4  -28   14 o  227.174   7.3513  595.744   38.234  572.101   54.339  618.927   53.808  221.734   10.722  230.813   10.194 -9.078659 14.79465 
1 1 1   -4  -28   15 f  156.601   6.4927  283.011   23.258  303.492   33.322  263.554   32.479  161.679   9.0263  150.534   9.4594 11.14481 13.07494 
1 1 1   -4  -28   16 o  230.353   10.646  618.422   56.069  618.422   56.069   0.0000   0.0000  230.353   10.646  ?   ?  0.000000 10.64649 
1 1 1   -4  -28   17 o  132.557   9.1356  204.669   27.592  204.669   27.592   0.0000   0.0000  132.557   9.1356  ?   ?  0.000000 9.135609 
1 1 1   -4  -28   18 o  222.447   7.2902  572.254   37.126  538.082   52.790  605.696   52.223  214.571   10.766  227.974   10.017 -13.40251 14.70564 
1 1 1   -4  -28   19 o   31.408   11.613   9.1516   11.069   0.0000   0.0000   9.1516   11.069  ?   ?    31.408   11.613 0.000000 11.61264 
1 1 1   -4  -28   20 o  127.873   6.5363  189.270   19.097  192.462   26.519  185.831   27.523  128.378   9.0693  125.996   9.6013 2.382713 13.20749 
1 1 1   -4  -28   21 o   72.148   11.305   62.428   18.084   0.0000   0.0000   62.428   18.084  ?   ?    72.148   11.305 0.000000 11.30481 
1 1 1   -4  -28   22 o   69.940   7.4495   57.323   11.760   54.361   15.704   61.106   17.746   67.362   10.513   71.305   11.227 -3.942673 15.38080 
1 1 1   -4  -28   23 o  104.663   6.5099  127.228   15.542  119.178   21.887  135.415   22.074  100.504   9.6169  107.352   9.0540 -6.848534 13.20832 
1 1 1   -4  -28   24 o  130.661   6.8733  198.531   20.515  184.218   29.640  211.694   28.424  124.671   10.467  134.152   9.3001 -9.480965 14.00218 
1 1 1   -4  -28   25 o  148.824   6.8795  257.901   23.407  259.160   33.652  256.720   32.580  147.924   9.9822  147.356   9.6984 0.5684357 13.91776 
1 1 1   -4  -28   26 o   29.965   10.763   9.2635   9.4114   4.3450   12.831   14.991   13.846   29.254   11.991   36.998   13.080 -7.744446 17.74493 
1 1 1   -4  -28   27 o   46.485   13.056   27.305   14.483   27.305   14.483   0.0000   0.0000   46.485   13.056  ?   ?  0.000000 13.05628 
1 1 1   -4  -28   28 o  142.508   10.019  245.324   32.524  245.324   32.524   0.0000   0.0000  142.508   10.019  ?   ?  0.000000 10.01925 
1 1 1   -4  -28   29 o   92.364   6.7656  100.907   14.226  100.837   20.590  100.971   19.678   90.671   10.076   91.016   9.5746 -0.3448410 13.89932 
1 1 1   -4  -28   30 o   96.588   7.2312  111.343   15.895  120.228   23.297  103.604   21.742   98.310   10.500   91.130   10.605 7.180962 14.92361 
1 1 1   -4  -28   31 o   43.728   13.053   25.630   14.079   0.0000   0.0000   25.630   14.079  ?   ?    43.728   13.053 0.000000 13.05348 
1 1 1   -4  -28   32 o   45.248   10.604   26.806   10.806   36.188   16.442   19.674   14.337   50.880   13.766   38.677   13.334 12.20247 19.16492 
1 1 1   -4  -28   33 o   62.070   13.427   54.077   18.549   54.077   18.549   0.0000   0.0000   62.070   13.427  ?   ?  0.000000 13.42704 
1 1 1   -4  -28   34 o   53.376   8.6831   36.407   10.260   32.896   16.631   38.563   13.036   46.866   14.231   53.378   11.019 -6.512177 17.99843 
1 1 1   -4  -28   35 o   41.033   12.912   24.822   13.549   0.0000   0.0000   24.822   13.549  ?   ?    41.033   12.912 0.000000 12.91207 
1 1 1   -4  -28   36 o   49.381   9.7444   32.881   10.639   20.497   16.300   42.072   14.043   37.100   14.015   54.377   11.618 -17.27698 18.20465 
1 1 1   -4  -28   37 o   47.460   14.286   36.945   16.811   36.945   16.811   0.0000   0.0000   47.460   14.286  ?   ?  0.000000 14.28617 
1 1 1   -4  -27    1 o  638.581   15.396  4730.39  225.387  4350.93  319.821  5104.78  317.680  607.601   23.002  659.671   21.034 -52.07013 31.16951 
1 1 1   -4  -27    2 o  176.202   6.6694  357.194   26.891  375.014   39.341  341.566   36.842  180.206   9.5572  171.982   9.3802 8.222946 13.39136 
1 1 1   -4  -27    3 o  207.729   7.0669  496.483   33.604  530.933   48.731  465.249   46.401  214.436   9.9402  200.676   10.119 13.75954 14.18448 
1 1 1   -4  -27    4 o  319.916   8.8559  1179.02   64.886  1249.97   92.833  1111.24   90.728  328.642   12.344  309.727   12.806 18.91599 17.78640 
1 1 1   -4  -27    5 o  139.542   9.0835  225.170   28.900  225.170   28.900   0.0000   0.0000  139.542   9.0835  ?   ?  0.000000 9.083506 
1 1 1   -4  -27    6 o  223.887   10.418  579.447   53.322  579.447   53.322   0.0000   0.0000  223.887   10.418  ?   ?  0.000000 10.41772 
1 1 1   -4  -27    7 o   78.835   6.2676   71.858   11.234   66.528   16.377   76.595   15.439   75.356   9.7051   81.138   8.4229 -5.782021 12.85044 
1 1 1   -4  -27    8 o  134.107   9.0429  208.165   27.638  208.165   27.638   0.0000   0.0000  134.107   9.0429  ?   ?  0.000000 9.042864 
1 1 1   -4  -27    9 o  196.239   6.8883  443.380   30.940  470.173   44.320  417.908   43.213  201.671   9.6140  190.046   9.9534 11.62515 13.83833 
1 1 1   -4  -27   10 o   42.195   10.528   21.376   10.150   0.0000   0.0000   21.376   10.150  ?   ?    42.195   10.528 0.000000 10.52780 
1 1 1   -4  -27   11 o  291.675   11.857  987.235   79.116   0.0000   0.0000  987.235   79.116  ?   ?   291.675   11.857 0.000000 11.85688 
1 1 1   -4  -27   12 o  200.434   6.9680  462.858   31.968  447.249   45.636  477.896   44.795  196.449   10.168  203.195   9.6440 -6.745850 14.01418 
1 1 1   -4  -27   13 o  161.663   6.4817  301.159   23.973  318.833   34.517  284.690   33.319  165.927   9.1094  156.725   9.3158 9.201385 13.02939 
1 1 1   -4  -27   14 o  135.326   8.8259  212.372   27.231   0.0000   0.0000  212.372   27.231  ?   ?   135.326   8.8259 0.000000 8.825930 
1 1 1   -4  -27   15 o  228.869   7.3812  604.453   38.676  643.159   55.109  566.883   54.294  235.372   10.238  220.799   10.759 14.57266 14.85137 
1 1 1   -4  -27   16 o   21.038   8.3318   2.7545   5.9664  -5.8625   9.1727   9.0738   7.8552   19.933   9.0862   29.074   9.8743 -9.140692 13.41868 
1 1 1   -4  -27   17 o   83.309   8.8691   81.202   16.678   81.202   16.678   0.0000   0.0000   83.309   8.8691  ?   ?  0.000000 8.869074 
1 1 1   -4  -27   18 o   95.471   9.1427  106.566   19.766  106.566   19.766   0.0000   0.0000   95.471   9.1427  ?   ?  0.000000 9.142721 
1 1 1   -4  -27   19 o  165.187   6.5898  315.203   24.905  310.151   35.531  320.083   34.917  163.167   9.5407  165.854   9.2199 -2.687698 13.26771 
1 1 1   -4  -27   20 o   80.550   6.8981   75.446   12.615   57.387   16.671   99.644   19.298   69.357   10.840   92.192   9.2558 -22.83592 14.25367 
1 1 1   -4  -27   21 o   79.628   6.8746   73.771   12.426   63.721   16.376   87.413   19.079   73.320   10.003   86.114   9.8410 -12.79450 14.03259 
1 1 1   -4  -27   22 o  132.144   9.2028  204.129   27.704   0.0000   0.0000  204.129   27.704  ?   ?   132.144   9.2028 0.000000 9.202787 
1 1 1   -4  -27   23 o  184.091   6.9410  392.715   29.240  345.890   40.804  442.138   41.921  171.572   10.424  194.470   9.4313 -22.89815 14.05702 
1 1 1   -4  -27   24 f  198.923   7.0843  459.109   32.254  430.871   45.651  487.255   45.577  191.344   10.447  203.833   9.7823 -12.48894 14.31192 
1 1 1   -4  -27   25 o  147.219   6.8793  251.843   23.153  225.225   33.304  276.739   32.210  137.905   10.616  153.537   9.1932 -15.63246 14.04347 
1 1 1   -4  -27   26 o   21.777   9.4144  -0.7379   8.6117   4.2638   14.611  -3.4005   10.660   30.875   12.740   22.860   10.157 8.015038 16.29364 
1 1 1   -4  -27   27 o  104.742   6.8182  128.247   16.283  162.029   22.930   93.885   23.126  117.143   8.5986   87.789   11.789 29.35418 14.59137 
1 1 1   -4  -27   28 o  101.919   10.460  125.498   24.093  125.498   24.093   0.0000   0.0000  101.919   10.460  ?   ?  0.000000 10.46000 
1 1 1   -4  -27   29 o   81.450   10.360   81.152   18.908   81.152   18.908   0.0000   0.0000   81.450   10.360  ?   ?  0.000000 10.36029 
1 1 1   -4  -27   30 o   22.144   9.6780  -1.0468   9.3103   19.079   14.420 -15.4357   12.192   39.405   13.378   19.741   9.4529 19.66366 16.38107 
1 1 1   -4  -27   31 o   84.984   7.1595   86.288   13.819   91.538   19.566   81.063   19.520   85.868   10.134   80.290   10.885 5.578415 14.87261 
1 1 1   -4  -27   33 o  114.139   6.9782  156.737   18.172  183.270   26.551  133.358   24.923  120.911   9.6591  101.945   10.830 18.96654 14.51170 
1 1 1   -4  -27   34 o   68.772   11.319   62.880   17.225   0.0000   0.0000   62.880   17.225  ?   ?    68.772   11.319 0.000000 11.31889 
1 1 1   -4  -27   35 o   44.448   10.427   26.636   10.440   32.952   15.845   21.791   13.878   47.116   13.792   39.097   13.125 8.019341 19.03912 
1 1 1   -4  -27   36 f   97.592   7.2049  117.973   16.006  146.006   23.395   93.309   21.945  105.413   9.7934   81.543   12.106 23.87074 15.57151 
1 1 1   -4  -27   37 o   42.460   10.603   25.177   10.289   25.686   15.697   24.793   13.624   40.574   13.954   40.501   12.972 0.7309723E-01 19.05232 
1 1 1   -4  -27   38 o   41.935   13.937   28.736   15.654   28.736   15.654   0.0000   0.0000   41.935   13.937  ?   ?  0.000000 13.93658 
1 1 1   -4  -26    1 o  151.300   6.4197  263.306   22.216  307.309   32.815  226.075   30.185  163.243   8.8014  139.864   9.4701 23.37883 12.92856 
1 1 1   -4  -26    2 o  367.710   9.7642  1557.13   82.235  1514.65  117.322  1598.15  115.300  361.715   14.176  371.721   13.553 -10.00674 19.61251 
1 1 1   -4  -26    3 o  387.188   10.114  1727.12   89.693  1751.14  127.862  1703.86  125.851  388.873   14.368  383.588   14.337 5.284821 20.29718 
1 1 1   -4  -26    4 o   88.024   6.1589   89.396   12.350   91.192   17.944   87.780   17.022   88.590   8.9587   86.940   8.6557 1.649834 12.45707 
1 1 1   -4  -26    5 o  118.516   6.1718  161.719   16.710  162.274   24.086  161.203   23.203  118.431   8.9376  118.075   8.6317 0.3565674 12.42524 
1 1 1   -4  -26    6 o  299.437   12.172  1036.82   83.379  1036.82   83.379   0.0000   0.0000  299.437   12.172  ?   ?  0.000000 12.17194 
1 1 1   -4  -26    7 o  371.265   14.044  1598.14  119.312  1598.14  119.312   0.0000   0.0000  371.265   14.044  ?   ?  0.000000 14.04382 
1 1 1   -4  -26    8 o  340.146   9.2538  1333.32   72.091  1275.67  102.482  1389.80  101.430  331.697   13.506  346.440   12.793 -14.74374 18.60306 
1 1 1   -4  -26    9 o  220.780   7.2560  561.019   36.675  524.928   52.284  595.979   51.458  213.023   10.741  227.166   9.9050 -14.14265 14.61094 
1 1 1   -4  -26   10 o  337.698   13.029  1322.82  100.674   0.0000   0.0000  1322.82  100.674  ?   ?   337.698   13.029 0.000000 13.02890 
1 1 1   -4  -26   11 o  239.816   10.632  665.432   58.306   0.0000   0.0000  665.432   58.306  ?   ?   239.816   10.632 0.000000 10.63210 
1 1 1   -4  -26   12 o  316.511   12.500  1162.71   90.523   0.0000   0.0000  1162.71   90.523  ?   ?   316.511   12.500 0.000000 12.50043 
1 1 1   -4  -26   13 o  225.773   7.3232  587.259   37.852  624.404   53.926  551.181   53.146  232.274   10.152  218.092   10.662 14.18114 14.72221 
1 1 1   -4  -26   14 o  288.861   8.3467  962.651   55.214  899.638   78.339  1024.85   77.832  278.174   12.315  297.217   11.445 -19.04251 16.81194 
1 1 1   -4  -26   15 o   45.456   7.5595   24.434   7.6009   27.140   11.756   22.491   9.9634   47.467   11.017   43.238   10.215 4.229153 15.02388 
1 1 1   -4  -26   16 o  151.073   6.3482  263.105   21.937  250.058   31.284  275.726   30.769  146.778   9.3458  154.273   8.7358 -7.494995 12.79290 
1 1 1   -4  -26   17 o  124.774   6.2083  179.630   17.702  194.133   25.650  166.439   24.462  129.329   8.7021  119.654   8.9836 9.674767 12.50726 
1 1 1   -4  -26   18 o  169.462   9.5109  333.701   36.800  333.701   36.800   0.0000   0.0000  169.462   9.5109  ?   ?  0.000000 9.510879 
1 1 1   -4  -26   19 o   90.604   8.8328   95.907   18.113   95.907   18.113   0.0000   0.0000   90.604   8.8328  ?   ?  0.000000 8.832807 
1 1 1   -4  -26   20 o   46.566   7.6369   25.694   7.8700   34.905   10.979   15.957   11.287   54.149   9.1714   37.215   11.795 16.93335 14.94115 
1 1 1   -4  -26   21 o  120.600   6.2259  168.109   17.154  177.655   24.790  159.337   23.763  123.481   8.8153  116.882   8.9363 6.598763 12.55255 
1 1 1   -4  -26   22 o   51.696   8.5092   31.771   9.7336   21.628   12.304   48.735   15.912   42.402   12.077   63.661   11.318 -21.25984 16.55138 
1 1 1   -4  -26   23 o  216.070   10.387  546.439   51.301   0.0000   0.0000  546.439   51.301  ?   ?   216.070   10.387 0.000000 10.38737 
1 1 1   -4  -26   24 o  110.859   6.6290  142.571   16.770  139.919   23.039  145.560   24.457  109.193   9.2920  111.279   9.6835 -2.085182 13.42055 
1 1 1   -4  -26   25 o  222.149   7.4364  573.025   37.818  569.192   53.210  576.938   53.759  219.964   10.583  221.438   10.621 -1.474380 14.99366 
1 1 1   -4  -26   26 o  136.370   9.9985  219.446   31.040  219.446   31.040   0.0000   0.0000  136.370   9.9985  ?   ?  0.000000 9.998516 
1 1 1   -4  -26   27 o  150.805   6.7747  264.611   23.361  246.526   32.918  282.961   33.159  144.281   10.015  154.917   9.3807 -10.63625 13.72183 
1 1 1   -4  -26   28 o  116.304   6.9809  158.164   18.527  157.521   26.768  158.756   25.668  114.763   10.284  115.437   9.7917 -0.6741257 14.19961 
1 1 1   -4  -26   29 o   78.496   10.472   74.934   18.374   74.934   18.374   0.0000   0.0000   78.496   10.472  ?   ?  0.000000 10.47174 
1 1 1   -4  -26   30 o  141.416   10.128  242.196   32.618  242.196   32.618   0.0000   0.0000  141.416   10.128  ?   ?  0.000000 10.12839 
1 1 1   -4  -26   31 o  126.751   10.201  196.656   29.390  196.656   29.390   0.0000   0.0000  126.751   10.201  ?   ?  0.000000 10.20081 
1 1 1   -4  -26   32 o   77.509   7.6855   72.377   13.476   77.254   20.126   68.413   18.144   77.802   11.641   73.466   11.121 4.336510 16.09953 
1 1 1   -4  -26   33 o   66.550   11.472   57.434   16.871   0.0000   0.0000   57.434   16.871  ?   ?    66.550   11.472 0.000000 11.47239 
1 1 1   -4  -26   34 o   25.975   10.200   6.0512   8.8736  -0.8742   13.953   10.754   11.498   26.314   11.660   31.174   11.773 -4.860256 16.56966 
1 1 1   -4  -26   35 o   42.341   9.9952   23.661   9.5450   28.462   13.486   18.843   13.511   45.044   12.580   37.318   12.941 7.725388 18.04758 
1 1 1   -4  -26   36 o   56.724   8.4138   40.948   10.610   45.252   14.973   36.609   15.036   57.089   11.830   50.265   12.964 6.824249 17.55060 
1 1 1   -4  -26   37 o   44.797   10.594   27.646   10.707   39.444   15.626   17.203   14.701   51.477   13.184   35.280   13.314 16.19709 18.73751 
1 1 1   -4  -26   38 o   75.557   7.5751   72.063   12.944   59.528   19.666   81.644   17.193   61.944   14.159   78.153   9.8124 -16.20904 17.22647 
1 1 1   -4  -26   39 o   40.739   14.204   27.906   16.290   27.906   16.290   0.0000   0.0000   40.739   14.204  ?   ?  0.000000 14.20445 
1 1 1   -4  -25    1 o  468.384   16.550  2540.26  177.426   0.0000   0.0000  2540.26  177.426  ?   ?   468.384   16.550 0.000000 16.55007 
1 1 1   -4  -25    2 o  384.491   10.071  1701.40   88.695  1675.58  126.441  1726.41  124.449  380.729   14.513  386.568   14.067 -5.838165 20.21165 
1 1 1   -4  -25    3 o  298.935   8.4839  1027.65   58.081  1019.17   82.880  1035.82   81.417  297.182   12.191  299.655   11.876 -2.473145 17.01936 
1 1 1   -4  -25    4 o  215.357   7.1643  533.164   35.321  488.135   50.525  576.203   49.396  205.663   10.754  223.630   9.6580 -17.96761 14.45412 
1 1 1   -4  -25    5 o  190.486   6.8266  417.166   29.762  394.386   42.586  438.914   41.611  184.868   10.087  195.145   9.3284 -10.27692 13.73916 
1 1 1   -4  -25    6 o  298.511   12.106  1028.96   82.674  1028.96   82.674   0.0000   0.0000  298.511   12.106  ?   ?  0.000000 12.10637 
1 1 1   -4  -25    7 o  335.835   13.077  1303.99  100.483  1303.99  100.483   0.0000   0.0000  335.835   13.077  ?   ?  0.000000 13.07673 
1 1 1   -4  -25    8 o  323.122   12.753  1207.35   94.284  1207.35   94.284   0.0000   0.0000  323.122   12.753  ?   ?  0.000000 12.75337 
1 1 1   -4  -25    9 o  309.872   12.282  1110.33   87.074   0.0000   0.0000  1110.33   87.074  ?   ?   309.872   12.282 0.000000 12.28199 
1 1 1   -4  -25   10 o  276.221   8.1052  878.280   51.268  868.388   73.005  887.906   72.014  274.040   11.648  277.167   11.358 -3.127136 16.26855 
1 1 1   -4  -25   11 o  110.204   6.2154  139.952   15.639  130.056   22.345  149.453   21.896  105.861   9.3019  113.648   8.4650 -7.786789 12.57704 
1 1 1   -4  -25   12 o   51.307   10.641   31.494   12.105   0.0000   0.0000   31.494   12.105  ?   ?    51.307   10.641 0.000000 10.64080 
1 1 1   -4  -25   13 f  367.230   13.849  1567.50  116.381   0.0000   0.0000  1567.50  116.381  ?   ?   367.230   13.849 0.000000 13.84913 
1 1 1   -4  -25   14 o  311.849   8.7341  1121.61   62.378  1185.38   88.650  1059.08   87.788  319.694   12.118  301.980   12.710 17.71378 17.56071 
1 1 1   -4  -25   15 o  245.446   7.6234  694.286   42.843  704.128   60.982  684.694   60.203  246.509   10.818  243.074   10.831 3.435211 15.30793 
1 1 1   -4  -25   16 o  356.316   9.5606  1467.52   78.024  1530.79  110.735  1405.14  109.953  362.494   13.348  347.065   13.847 15.42966 19.23356 
1 1 1   -4  -25   17 o  203.291   7.0039  476.446   32.592  474.273   46.502  478.545   45.692  202.209   10.063  203.172   9.8395 -0.9633942 14.07435 
1 1 1   -4  -25   18 o  151.674   6.3970  265.269   22.193  254.781   31.463  275.654   31.308  148.142   9.3115  154.197   8.8946 -6.054672 12.87708 
1 1 1   -4  -25   19 o   36.520   10.792   15.729   9.6627   15.729   9.6627   0.0000   0.0000   36.520   10.792  ?   ?  0.000000 10.79221 
1 1 1   -4  -25   20 o  219.215   10.398  559.440   52.104  559.440   52.104   0.0000   0.0000  219.215   10.398  ?   ?  0.000000 10.39776 
1 1 1   -4  -25   21 o   19.392   8.1479   0.5860   6.1345  -0.3408   9.1920   1.3303   8.2372   22.917   9.8142   22.813   9.5031 0.1041164 13.66111 
1 1 1   -4  -25   22 o  156.347   6.4905  282.381   23.212  292.241   33.306  273.068   32.369  158.441   9.2093  153.124   9.2645 5.317291 13.06300 
1 1 1   -4  -25   23 o  164.191   6.7187  311.705   25.236  277.458   35.029  348.658   36.387  154.080   9.9707  173.026   9.2067 -18.94627 13.57123 
1 1 1   -4  -25   24 o  208.668   10.362  509.540   49.414   0.0000   0.0000  509.540   49.414  ?   ?   208.668   10.362 0.000000 10.36228 
1 1 1   -4  -25   25 o   44.154   9.1363   23.516   8.9426   38.112   12.302   7.1599   13.023   56.353   9.8826   31.479   12.358 24.87373 15.82329 
1 1 1   -4  -25   26 o  181.319   9.6948  385.435   40.151  385.435   40.151   0.0000   0.0000  181.319   9.6948  ?   ?  0.000000 9.694826 
1 1 1   -4  -25   27 o  163.201   6.9649  309.483   25.998  291.366   37.151  326.870   36.394  157.048   10.377  166.745   9.5609 -9.697189 14.11019 
1 1 1   -4  -25   28 o   81.214   7.6897   77.542   14.146   76.960   20.648   78.057   19.420   79.655   11.652   80.537   10.790 -0.8823166 15.88045 
1 1 1   -4  -25   29 o   56.171   9.0139   38.035   11.215   41.340   17.910   35.904   14.383   57.115   13.828   53.668   11.993 3.446449 18.30434 
1 1 1   -4  -25   30 o   67.151   12.990   56.914   19.274   56.914   19.274   0.0000   0.0000   67.151   12.990  ?   ?  0.000000 12.98997 
1 1 1   -4  -25   31 o   39.790   14.261   18.361   16.512   18.361   16.512   0.0000   0.0000   39.790   14.261  ?   ?  0.000000 14.26120 
1 1 1   -4  -25   32 o  119.935   6.7454  170.011   18.471  157.003   27.404  180.841   25.005  112.677   10.739  122.307   8.9807 -9.629387 13.99929 
1 1 1   -4  -25   33 o   74.455   9.9089   69.039   16.493   0.0000   0.0000   69.039   16.493  ?   ?    74.455   9.9089 0.000000 9.908920 
1 1 1   -4  -25   34 o   49.044   11.585   31.781   12.816   0.0000   0.0000   31.781   12.816  ?   ?    49.044   11.585 0.000000 11.58467 
1 1 1   -4  -25   35 f   23.490   10.367  -0.8636   10.921   0.0000   0.0000  -0.8636   10.921  ?   ?    23.490   10.367 0.000000 10.36674 
1 1 1   -4  -25   36 o   68.794   8.0977   59.050   12.526   51.285   18.224   66.005   17.246   59.851   13.593   70.487   11.035 -10.63580 17.50822 
1 1 1   -4  -25   37 o   56.665   9.3931   41.902   11.775   35.231   17.398   47.540   15.994   47.808   14.564   57.930   12.417 -10.12178 19.13841 
1 1 1   -4  -25   38 o   40.405   10.992   22.876   10.450   17.244   15.341   27.752   14.273   35.367   13.540   42.967   13.210 -7.600349 18.91711 
1 1 1   -4  -25   39 o   39.133   14.123   24.216   16.226   24.216   16.226   0.0000   0.0000   39.133   14.123  ?   ?  0.000000 14.12301 
1 1 1   -4  -25   40 o   73.816   12.853   83.239   20.959   83.239   20.959   0.0000   0.0000   73.816   12.853  ?   ?  0.000000 12.85258 
1 1 1   -4  -24    1 o  351.719   13.270  1426.22  106.805   0.0000   0.0000  1426.22  106.805  ?   ?   351.719   13.270 0.000000 13.27021 
1 1 1   -4  -24    2 o  438.410   15.674  2219.78  157.276   0.0000   0.0000  2219.78  157.276  ?   ?   438.410   15.674 0.000000 15.67407 
1 1 1   -4  -24    3 o  198.153   6.9259  451.185   31.413  456.509   45.166  446.196   43.719  199.061   9.9288  196.815   9.7199 2.245895 13.89452 
1 1 1   -4  -24    4 o  237.781   7.5098  649.731   40.885  574.365   58.390  722.223   57.266  223.154   11.452  250.470   9.9934 -27.31638 15.19932 
1 1 1   -4  -24    5 o  128.306   9.0039  190.070   26.316  190.070   26.316   0.0000   0.0000  128.306   9.0039  ?   ?  0.000000 9.003929 
1 1 1   -4  -24    6 f  249.685   7.6692  716.572   43.846  727.070   62.512  706.408   61.514  251.158   10.883  247.560   10.866 3.598953 15.37858 
1 1 1   -4  -24    7 o  332.066   9.0824  1268.35   69.074  1256.60   98.198  1279.87   97.182  329.915   13.009  333.007   12.754 -3.091614 18.21811 
1 1 1   -4  -24    9 o  235.035   10.656  637.309   57.267  637.309   57.267   0.0000   0.0000  235.035   10.656  ?   ?  0.000000 10.65620 
1 1 1   -4  -24   10 o  262.199   7.9022  790.840   47.444  687.512   67.411  892.264   66.787  243.848   12.097  278.152   10.493 -34.30327 16.01339 
1 1 1   -4  -24   11 o  252.884   7.7324  735.758   44.774  734.109   63.663  737.372   62.982  252.112   11.042  252.698   10.898 -0.5856323 15.51412 
1 1 1   -4  -24   12 o  222.567   7.2848  569.947   37.118  546.091   52.758  593.331   52.233  217.388   10.619  226.706   10.076 -9.317917 14.63805 
1 1 1   -4  -24   13 o  248.865   10.858  715.951   61.796   0.0000   0.0000  715.951   61.796  ?   ?   248.865   10.858 0.000000 10.85780 
1 1 1   -4  -24   14 o  277.271   11.535  889.974   73.163   0.0000   0.0000  889.974   73.163  ?   ?   277.271   11.535 0.000000 11.53545 
1 1 1   -4  -24   15 o  440.637   11.197  2245.78  113.009  2278.58  160.062  2213.18  159.576  441.865   15.827  435.376   16.016 6.488373 22.51665 
1 1 1   -4  -24   16 o  186.350   6.7845  399.911   28.935  400.591   41.312  399.257   40.539  186.052   9.7197  185.771   9.5512 0.2804260 13.62708 
1 1 1   -4  -24   17 o  401.762   10.441  1867.58   96.084  1885.30  136.180  1850.02  135.589  401.775   14.811  397.954   14.889 3.821136 21.00080 
1 1 1   -4  -24   18 o  210.775   7.1169  512.123   34.339  474.535   48.551  549.747   48.575  202.201   10.510  217.857   9.7508 -15.65671 14.33672 
1 1 1   -4  -24   19 o  290.263   8.3741  973.310   55.664  893.423   78.866  1052.61   78.577  276.771   12.462  300.872   11.413 -24.10107 16.89850 
1 1 1   -4  -24   20 o  117.410   6.2413  159.135   16.738  145.873   23.885  171.934   23.464  111.880   9.3994  121.703   8.4629 -9.823219 12.64786 
1 1 1   -4  -24   22 f  230.155   7.4266  612.238   39.133  556.079   55.358  668.332   55.327  218.212   11.103  239.650   10.093 -21.43794 15.00492 
1 1 1   -4  -24   23 o  260.146   7.8975  783.362   47.044  794.370   66.615  772.409   66.446  260.703   11.172  257.009   11.305 3.694672 15.89422 
1 1 1   -4  -24   24 o   58.884   7.6436   40.756   10.075   41.612   13.943   39.820   14.574   58.858   10.729   57.388   11.479 1.470615 15.71213 
1 1 1   -4  -24   25 o   84.766   10.437   85.087   19.854   0.0000   0.0000   85.087   19.854  ?   ?    84.766   10.437 0.000000 10.43720 
1 1 1   -4  -24   26 o  206.503   10.341  500.092   48.797   0.0000   0.0000  500.092   48.797  ?   ?   206.503   10.341 0.000000 10.34071 
1 1 1   -4  -24   27 o  122.647   6.6067  174.515   18.507  157.706   25.462  193.341   26.946  115.765   9.6831  128.404   9.2155 -12.63933 13.36745 
1 1 1   -4  -24   28 o   96.762   6.9621  109.165   15.340  106.712   21.386  111.766   22.016   94.822   9.9884   97.046   10.041 -2.224396 14.16275 
1 1 1   -4  -24   29 o  184.152   7.1046  395.089   29.936  414.646   42.763  376.293   41.922  187.194   10.001  178.128   10.310 9.066071 14.36411 
1 1 1   -4  -24   30 f  122.356   6.9316  175.116   19.363  195.006   28.253  157.498   26.591  127.939   9.7053  114.667   10.223 13.27154 14.09592 
1 1 1   -4  -24   31 f   43.464   13.403   23.672   14.678   23.672   14.678   0.0000   0.0000   43.464   13.403  ?   ?  0.000000 13.40274 
1 1 1   -4  -24   33 o   63.617   8.5549   49.314   12.160   42.444   18.177   54.880   16.361   56.312   14.110   65.848   11.242 -9.535641 18.04110 
1 1 1   -4  -24   34 f   22.287   9.6290   0.1413   8.9980   12.713   13.789  -9.1829   11.875   34.146   12.892   21.251   9.9152 12.89463 16.26429 
1 1 1   -4  -24   35 o   39.970   12.849   21.272   13.358   0.0000   0.0000   21.272   13.358  ?   ?    39.970   12.849 0.000000 12.84906 
1 1 1   -4  -24   36 o   72.073   7.2381   63.364   11.797   54.934   17.040   71.124   16.349   63.803   12.093   74.630   9.7923 -10.82690 15.56022 
1 1 1   -4  -24   37 o   53.482   9.6597   37.310   11.408   29.324   16.753   44.215   15.577   44.365   14.401   56.227   12.417 -11.86185 19.01465 
1 1 1   -4  -24   38 o   75.925   7.8991   72.372   13.548   60.684   19.880   82.507   18.512   63.920   13.959   78.602   10.539 -14.68155 17.49061 
1 1 1   -4  -24   39 o   22.695   9.7170   2.1441   9.0078   5.1548   13.967   0.0001   11.786   28.022   12.051   23.995   10.670 4.027222 16.09546 
1 1 1   -4  -24   40 o   21.979   9.2956   2.7913   8.0688   8.1233   13.765  -0.0002   9.9594   28.861   12.170   22.076   9.8129 6.784534 15.63346 
1 1 1   -4  -24   41 o   35.572   12.849   19.986   13.435   19.986   13.435   0.0000   0.0000   35.572   12.849  ?   ?  0.000000 12.84930 
1 1 1   -4  -23    1 o  337.148   9.1467  1305.90   70.629  1335.92  100.668  1276.80   99.118  340.618   12.916  332.975   13.010 7.643890 18.33231 
1 1 1   -4  -23    2 o  285.645   11.614  939.199   75.890   0.0000   0.0000  939.199   75.890  ?   ?   285.645   11.614 0.000000 11.61355 
1 1 1   -4  -23    3 o  548.953   18.884  3482.75  237.292   0.0000   0.0000  3482.75  237.292  ?   ?   548.953   18.884 0.000000 18.88409 
1 1 1   -4  -23    4 o  664.141   15.820  5082.34  240.860  4578.78  341.278  5582.08  339.981  627.897   23.752  694.209   21.389 -66.31281 31.96314 
1 1 1   -4  -23    5 o  447.593   11.283  2304.32  115.684  2275.64  164.195  2332.59  163.016  443.989   16.159  449.579   15.842 -5.589844 22.62905 
1 1 1   -4  -23    6 o  261.926   7.8686  788.248   47.194  794.864   67.222  781.818   66.272  262.705   11.188  260.544   11.121 2.161316 15.77481 
1 1 1   -4  -23    7 o   45.392   11.190   24.635   11.569   0.0000   0.0000   24.635   11.569  ?   ?    45.392   11.190 0.000000 11.19002 
1 1 1   -4  -23    8 o   30.788   8.5433   11.207   6.2419   3.2137   9.0225   18.544   8.6444   25.225   10.159   39.391   9.6502 -14.16610 14.01208 
1 1 1   -4  -23    9 o   95.203   6.2962  104.473   13.664   89.840   19.526  118.516   19.128   87.850   9.8660  101.235   8.3155 -13.38476 12.90292 
1 1 1   -4  -23   10 o   50.754   11.191   30.813   12.670   30.813   12.670   0.0000   0.0000   50.754   11.191  ?   ?  0.000000 11.19094 
1 1 1   -4  -23   11 o  162.588   6.5102  303.983   24.216  295.516   34.711  312.010   33.800  160.008   9.5059  164.486   8.9980 -4.477661 13.08915 
1 1 1   -4  -23   12 o  326.110   8.9812  1224.12   67.079  1191.25   95.231  1256.49   94.501  320.966   12.969  329.747   12.524 -8.781647 18.02925 
1 1 1   -4  -23   13 o  298.797   8.4910  1027.69   58.103  1066.19   82.551  989.893   81.794  303.739   11.878  292.582   12.222 11.15674 17.04306 
1 1 1   -4  -23   14 o  210.676   7.1141  510.678   34.309  518.933   48.733  502.566   48.310  211.975   10.057  208.586   10.133 3.389114 14.27709 
1 1 1   -4  -23   15 o  240.509   10.691  668.754   58.798   0.0000   0.0000  668.754   58.798  ?   ?   240.509   10.691 0.000000 10.69106 
1 1 1   -4  -23   16 o  403.244   10.456  1878.25   96.572  1918.43  136.805  1838.34  136.345  406.013   14.722  397.325   14.996 8.688049 21.01497 
1 1 1   -4  -23   17 o  321.972   8.9228  1195.84   65.796  1224.57   93.325  1167.45   92.777  324.813   12.557  317.063   12.790 7.750702 17.92411 
1 1 1   -4  -23   18 o  299.146   8.5277  1032.36   58.421  981.098   82.662  1083.53   82.579  290.563   12.439  305.582   11.810 -15.01913 17.15229 
1 1 1   -4  -23   19 o  128.568   6.1683  190.529   18.127  213.832   25.767  167.694   25.507  135.926   8.3088  120.145   9.3339 15.78088 12.49632 
1 1 1   -4  -23   20 o  191.402   6.8687  422.395   30.090  399.547   42.506  445.346   42.601  185.525   10.031  196.020   9.5086 -10.49503 13.82187 
1 1 1   -4  -23   21 o  145.002   6.3491  242.522   21.054  209.276   29.723  276.001   29.827  134.086   9.7358  154.345   8.4622 -20.25862 12.89944 
1 1 1   -4  -23   22 o  227.783   10.574  603.964   55.063  603.964   55.063   0.0000   0.0000  227.783   10.574  ?   ?  0.000000 10.57372 
1 1 1   -4  -23   23 o   38.104   9.0065   17.487   7.7421   17.284   11.445   17.659   10.513   38.457   11.830   38.546   11.221 -0.8893967E-01 16.30515 
1 1 1   -4  -23   24 o  194.147   6.9403  435.552   30.840  422.529   43.782  448.377   43.448  190.374   10.068  196.247   9.6875 -5.872543 13.97167 
1 1 1   -4  -23   25 o  164.898   6.7286  314.379   25.382  275.406   35.158  356.802   36.681  153.495   10.047  175.061   9.1723 -21.56615 13.60402 
1 1 1   -4  -23   26 o   28.643   11.976   2.1218   13.155   0.0000   0.0000   2.1218   13.155  ?   ?    28.643   11.976 0.000000 11.97630 
1 1 1   -4  -23   27 o  298.803   12.417  1055.79   84.868   0.0000   0.0000  1055.79   84.868  ?   ?   298.803   12.417 0.000000 12.41673 
1 1 1   -4  -23   28 o  110.753   6.6278  142.430   16.751  139.820   22.975  145.391   24.474  109.062   9.2773  111.099   9.7070 -2.037254 13.42733 
1 1 1   -4  -23   29 o   91.453   10.196   99.548   21.012   99.548   21.012   0.0000   0.0000   91.453   10.196  ?   ?  0.000000 10.19585 
1 1 1   -4  -23   30 o  125.520   6.9283  183.807   19.859  185.456   28.964  182.345   27.281  124.823   10.211  123.999   9.6735 0.8233566 14.06563 
1 1 1   -4  -23   31 o   33.019   12.686   9.7017   13.498   0.0000   0.0000   9.7017   13.498  ?   ?    33.019   12.686 0.000000 12.68628 
1 1 1   -4  -23   32 o  126.068   10.177  192.136   29.161  192.136   29.161   0.0000   0.0000  126.068   10.177  ?   ?  0.000000 10.17657 
1 1 1   -4  -23   33 o   69.100   11.248   59.791   17.205   59.791   17.205   0.0000   0.0000   69.100   11.248  ?   ?  0.000000 11.24799 
1 1 1   -4  -23   34 o   84.155   7.1922   84.577   13.742   85.533   21.060   83.869   18.136   82.191   11.491   82.428   9.7884 -0.2374573 15.09461 
1 1 1   -4  -23   35 o   73.128   7.9121   64.999   13.053   70.137   18.949   60.359   18.006   73.743   11.591   68.067   11.977 5.675941 16.66709 
1 1 1   -4  -23   36 o   66.319   11.835   58.127   17.332   0.0000   0.0000   58.127   17.332  ?   ?    66.319   11.835 0.000000 11.83472 
1 1 1   -4  -23   37 o   78.301   7.4294   75.108   13.176   72.949   20.176   76.714   17.399   73.176   12.474   77.152   10.078 -3.975998 16.03654 
1 1 1   -4  -23   38 o   89.244   7.4802   98.358   15.163  102.041   22.207   95.141   20.754   87.006   11.408   84.438   10.982 2.568161 15.83492 
1 1 1   -4  -23   39 o   24.967   10.215   5.0245   9.2888   15.263   14.409  -2.2567   12.151   34.199   13.115   23.463   10.601 10.73627 16.86376 
1 1 1   -4  -23   40 o   15.508   7.3352  -6.5580   6.8978 -10.3814   13.014  -5.0642   8.1345   21.056   9.9934   17.824   8.2792 3.231743 12.97736 
1 1 1   -4  -23   41 o   16.374   7.8125  -8.3019   8.1682 -21.6719   13.197  -0.0000   10.399   18.089   8.9164   22.370   9.9801 -4.280514 13.38299 
1 1 1   -4  -23   42 o   24.253   10.692   2.4583   11.590   2.4583   11.590   0.0000   0.0000   24.253   10.692  ?   ?  0.000000 10.69218 
1 1 1   -4  -22    1 o  328.708   9.0163  1240.87   67.878  1166.26   96.652  1313.49   95.349  318.297   13.275  337.919   12.329 -19.62115 18.11718 
1 1 1   -4  -22    2 o  321.840   8.8992  1189.57   65.595  1117.54   93.436  1259.57   92.110  311.575   13.111  330.909   12.163 -19.33429 17.88368 
1 1 1   -4  -22    3 o  540.692   18.612  3372.74  230.355   0.0000   0.0000  3372.74  230.355  ?   ?   540.692   18.612 0.000000 18.61218 
1 1 1   -4  -22    5 o   91.717   6.2345   96.929   13.031  104.452   18.748   89.899   18.124   95.003   8.7051   88.030   9.1124 6.972496 12.60215 
1 1 1   -4  -22    6 o  104.760   8.7274  126.839   20.769   0.0000   0.0000  126.839   20.769  ?   ?   104.760   8.7274 0.000000 8.727403 
1 1 1   -4  -22    7 o  259.032   7.8048  770.716   46.294  814.092   66.012  728.739   64.939  265.972   10.849  251.576   11.289 14.39636 15.65704 
1 1 1   -4  -22    8 o  220.703   7.2367  559.567   36.565  526.314   51.914  592.302   51.509  213.756   10.628  226.858   9.9284 -13.10249 14.54368 
1 1 1   -4  -22    9 o  192.190   6.8609  424.408   30.179  475.629   43.009  374.725   42.358  203.281   9.2535  180.284   10.292 22.99690 13.84013 
1 1 1   -4  -22   10 o  285.335   8.2726  935.759   54.055  892.174   76.750  978.659   76.145  278.172   12.064  291.454   11.419 -13.28122 16.61114 
1 1 1   -4  -22   11 o  352.890   13.484  1437.55  108.883  1437.55  108.883   0.0000   0.0000  352.890   13.484  ?   ?  0.000000 13.48411 
1 1 1   -4  -22   12 f  340.904   9.2589  1337.08   72.292  1284.44  102.484  1389.22  101.989  333.428   13.435  346.898   12.847 -13.46982 18.58907 
1 1 1   -4  -22   13 o  270.648   8.0299  842.494   49.766  840.216   70.607  844.744   70.155  269.808   11.442  270.552   11.336 -0.7444153 16.10650 
1 1 1   -4  -22   14 o  297.761   8.4792  1020.35   57.821  1100.42   82.035  941.295   81.509  308.701   11.613  285.307   12.492 23.39450 17.05632 
1 1 1   -4  -22   15 o  140.664   6.3124  227.704   20.303  228.269   29.115  227.168   28.327  140.540   9.0857  140.228   8.8571 0.3119965 12.68850 
1 1 1   -4  -22   16 o  401.229   14.805  1870.39  135.943   0.0000   0.0000  1870.39  135.943  ?   ?   401.229   14.805 0.000000 14.80502 
1 1 1   -4  -22   17 o  102.972   6.1898  122.265   14.544  142.054   21.037  104.144   20.130  110.774   8.3453   94.599   9.4070 16.17471 12.57524 
1 1 1   -4  -22   18 o   82.387   6.4312   78.494   12.050   70.868   17.111   85.998   16.974   77.770   9.8157   85.957   8.7350 -8.187454 13.13956 
1 1 1   -4  -22   19 o  176.674   6.7008  359.513   27.090  349.160   38.402  369.769   38.221  173.649   9.6851  178.774   9.3586 -5.125046 13.46788 
1 1 1   -4  -22   20 o   44.156   7.9985   23.156   7.7984   26.857   11.756   20.248   10.421   47.226   11.055   41.095   10.889 6.131569 15.51751 
1 1 1   -4  -22   21 o  239.278   7.5629  660.548   41.433  626.558   58.704  694.284   58.485  232.173   11.061  244.603   10.454 -12.43024 15.21987 
1 1 1   -4  -22   22 o  175.827   6.7063  356.598   26.982  389.246   38.358  324.624   37.961  183.222   9.1614  167.104   9.9545 16.11829 13.52861 
1 1 1   -4  -22   23 o  269.257   11.499  845.634   70.817  845.634   70.817   0.0000   0.0000  269.257   11.499  ?   ?  0.000000 11.49935 
1 1 1   -4  -22   24 o  274.301   8.1314  870.661   51.076  803.718   72.250  937.537   72.214  262.048   12.059  283.490   11.133 -21.44217 16.41277 
1 1 1   -4  -22   25 f   78.163   6.5320   70.934   11.598   71.794   16.722   70.136   16.099   78.085   9.5395   77.220   9.2798 0.8648682 13.30852 
1 1 1   -4  -22   26 o   13.006   6.2788  -8.9157   5.6380 -10.2085   6.3595  -4.1682   12.187   13.750   6.6454   24.454   10.863 -10.70443 12.73464 
1 1 1   -4  -22   27 o   44.335   13.587   23.385   15.114   0.0000   0.0000   23.385   15.114  ?   ?    44.335   13.587 0.000000 13.58750 
1 1 1   -4  -22   29 o   81.460   7.1327   77.497   13.186   75.011   17.965   80.401   19.414   79.398   10.098   82.107   10.558 -2.709229 14.60984 
1 1 1   -4  -22   30 o   87.244   10.500   90.984   20.579   0.0000   0.0000   90.984   20.579  ?   ?    87.244   10.500 0.000000 10.50022 
1 1 1   -4  -22   31 o   80.557   7.1066   76.169   12.989   70.979   19.182   80.565   17.653   76.397   11.292   82.116   9.5559 -5.719208 14.79300 
1 1 1   -4  -22   32 o  113.349   6.9156  150.655   17.884  126.121   26.063  172.486   24.586  101.723   11.371  120.413   8.9712 -18.69014 14.48375 
1 1 1   -4  -22   33 o   90.312   11.027  100.345   22.357  100.345   22.357   0.0000   0.0000   90.312   11.027  ?   ?  0.000000 11.02695 
1 1 1   -4  -22   34 o   52.868   13.803   36.968   16.905   36.968   16.905   0.0000   0.0000   52.868   13.803  ?   ?  0.000000 13.80256 
1 1 1   -4  -22   35 f  115.303   6.8363  157.982   17.989  212.673   26.603  111.905   24.418  132.331   8.8197   93.892   11.590 38.43886 14.56452 
1 1 1   -4  -22   36 o   35.935   11.275   16.574   10.338   12.902   15.717   19.374   13.725   34.926   13.615   38.678   13.053 -3.751274 18.86133 
1 1 1   -4  -22   37 o   85.752   10.520   94.524   20.247   0.0000   0.0000   94.524   20.247  ?   ?    85.752   10.520 0.000000 10.51959 
1 1 1   -4  -22   38 o   67.730   8.3668   57.522   12.715   58.161   18.846   56.988   17.227   64.247   13.236   64.598   12.077 -0.3502045 17.91758 
1 1 1   -4  -22   39 o   27.345   10.500   8.0989   9.2420  -1.3693   14.154   15.137   12.203   25.634   11.524   33.881   12.245 -8.247282 16.81468 
1 1 1   -4  -22   40 o   17.110   7.9114  -4.4587   7.3019  -7.4568   13.354  -3.1802   8.7210   22.480   10.497   19.518   8.8825 2.961922 13.75100 
1 1 1   -4  -22   41 o   29.243   10.776   11.047   9.5188   10.945   14.477   11.126   12.634   30.833   12.698   30.292   12.082 0.5412807 17.52799 
1 1 1   -4  -22   42 o   32.101   10.233   14.605   8.4851   29.649   12.668   2.3649   11.427   43.970   12.160   24.263   10.660 19.70704 16.17056 
1 1 1   -4  -22   43 o   20.030   9.6109 -11.4233   12.745 -11.4233   12.745   0.0000   0.0000   20.030   9.6109  ?   ?  0.000000 9.610917 
1 1 1   -4  -21    1 o  717.848   16.924  5926.62  278.504  5489.13  394.645  6360.66  393.088  689.019   25.026  742.227   23.130 -53.20776 34.07843 
1 1 1   -4  -21    2 o  357.921   9.5625  1471.07   78.391  1347.70  111.471  1591.78  110.262  342.181   14.242  372.054   12.947 -29.87271 19.24735 
1 1 1   -4  -21    3 o  420.123   15.274  2031.69  146.864  2031.69  146.864   0.0000   0.0000  420.123   15.274  ?   ?  0.000000 15.27433 
1 1 1   -4  -21    4 o  858.048   28.302  8536.07  555.946   0.0000   0.0000  8536.07  555.946  ?   ?   858.048   28.302 0.000000 28.30194 
1 1 1   -4  -21    5 o  489.102   17.108  2756.32  191.529   0.0000   0.0000  2756.32  191.529  ?   ?   489.102   17.108 0.000000 17.10820 
1 1 1   -4  -21    6 o  381.864   9.9918  1674.99   87.393  1647.88  124.023  1701.72  123.166  378.333   14.326  384.511   13.996 -6.178070 20.02793 
1 1 1   -4  -21    7 o  515.605   12.653  3054.82  149.552  2817.36  211.898  3290.50  211.101  494.077   18.742  534.278   17.258 -40.20129 25.47778 
1 1 1   -4  -21    8 o  432.585   10.989  2150.71  108.883  2062.21  154.391  2238.30  153.579  422.948   15.952  440.771   15.222 -17.82242 22.04937 
1 1 1   -4  -21    9 o   58.152   7.3089   39.410   9.5287   29.876   13.613   48.568   13.342   49.989   12.026   64.379   9.3102 -14.38994 15.20893 
1 1 1   -4  -21   10 o  249.356   7.6825  714.280   43.864  685.015   62.310  743.028   61.758  243.884   11.175  254.077   10.626 -10.19356 15.42058 
1 1 1   -4  -21   11 o  391.561   10.197  1763.08   91.457  1710.36  129.626  1815.34  129.056  384.983   14.715  396.727   14.213 -11.74402 20.45814 
1 1 1   -4  -21   12 o  404.400   14.861  1888.76  137.535  1888.76  137.535   0.0000   0.0000  404.400   14.861  ?   ?  0.000000 14.86076 
1 1 1   -4  -21   13 o  232.269   10.577  621.893   56.169  621.893   56.169   0.0000   0.0000  232.269   10.577  ?   ?  0.000000 10.57666 
1 1 1   -4  -21   14 o   88.365   6.2820   90.084   12.643   80.938   17.604   99.828   18.169   83.376   9.3721   92.797   8.6401 -9.421135 12.74707 
1 1 1   -4  -21   15 o  176.385   6.7026  357.805   27.053  343.948   38.385  371.481   38.133  172.606   9.7403  179.457   9.3009 -6.850952 13.46778 
1 1 1   -4  -21   16 o  250.056   7.7061  719.438   44.122  693.202   62.527  745.459   62.269  244.937   11.165  254.098   10.714 -9.161499 15.47405 
1 1 1   -4  -21   17 o  260.727   11.125  785.826   66.342   0.0000   0.0000  785.826   66.342  ?   ?   260.727   11.125 0.000000 11.12500 
1 1 1   -4  -21   18 o  176.885   9.4912  361.632   38.346   0.0000   0.0000  361.632   38.346  ?   ?   176.885   9.4912 0.000000 9.491216 
1 1 1   -4  -21   19 o  370.835   9.8384  1587.71   83.564  1604.31  118.320  1571.19  118.037  371.435   13.920  367.533   14.035 3.902954 19.76762 
1 1 1   -4  -21   20 o  229.546   7.3981  607.070   38.879  619.833   55.107  594.421   54.861  231.370   10.416  226.529   10.594 4.841415 14.85688 
1 1 1   -4  -21   21 o  110.789   6.3066  141.621   15.951  154.507   22.663  128.969   22.455  115.419   8.6275  105.267   9.4043 10.15225 12.76224 
1 1 1   -4  -21   22 o  128.318   6.1975  189.868   18.177  182.882   25.802  196.752   25.611  125.503   9.0283  130.269   8.6245 -4.765747 12.48571 
1 1 1   -4  -21   23 o  217.653   7.2269  546.674   36.009  579.558   51.204  514.500   50.649  223.425   10.023  210.343   10.537 13.08243 14.54265 
1 1 1   -4  -21   24 o  243.334   10.886  689.662   60.574  689.662   60.574   0.0000   0.0000  243.334   10.886  ?   ?  0.000000 10.88649 
1 1 1   -4  -21   25 o  104.167   6.1591  125.424   14.642  126.837   20.635  123.990   20.780  104.323   8.7077  103.104   8.8780 1.219154 12.43552 
1 1 1   -4  -21   26 o  174.889   9.5293  356.117   38.061   0.0000   0.0000  356.117   38.061  ?   ?   174.889   9.5293 0.000000 9.529275 
1 1 1   -4  -21   27 o   82.525   8.9535   79.939   16.668   79.939   16.668   0.0000   0.0000   82.525   8.9535  ?   ?  0.000000 8.953510 
1 1 1   -4  -21   28 o  110.542   9.7297  143.479   24.405   0.0000   0.0000  143.479   24.405  ?   ?   110.542   9.7297 0.000000 9.729680 
1 1 1   -4  -21   29 o  153.681   9.6722  276.785   33.903   0.0000   0.0000  276.785   33.903  ?   ?   153.681   9.6722 0.000000 9.672161 
1 1 1   -4  -21   30 o   66.676   7.0997   52.128   10.685   45.981   14.571   59.279   15.716   61.690   10.691   70.428   10.016 -8.738796 14.64982 
1 1 1   -4  -21   31 o  162.987   6.9426  309.202   25.881  293.204   37.234  324.156   35.999  157.230   10.388  165.795   9.5115 -8.565094 14.08506 
1 1 1   -4  -21   32 o   27.866   10.789   6.3123   9.8172   0.3887   15.425   10.345   12.728   29.474   12.669   33.012   12.403 -3.537920 17.73015 
1 1 1   -4  -21   33 o  158.859   6.9362  295.927   25.199  316.032   36.052  276.724   35.235  162.435   9.7262  151.642   10.195 10.79271 14.09033 
1 1 1   -4  -21   34 o   42.547   14.047   22.643   15.911   22.643   15.911   0.0000   0.0000   42.547   14.047  ?   ?  0.000000 14.04726 
1 1 1   -4  -21   35 o  144.145   10.097  254.791   33.155  254.791   33.155   0.0000   0.0000  144.145   10.097  ?   ?  0.000000 10.09730 
1 1 1   -4  -21   36 o   52.906   9.6715   35.219   11.298   30.938   17.013   38.596   15.111   47.605   14.381   54.017   12.457 -6.412289 19.02596 
1 1 1   -4  -21   37 o  101.517   7.1396  124.070   16.509  147.464   24.083  103.331   22.676  108.509   9.7867   89.470   11.308 19.03915 14.95492 
1 1 1   -4  -21   38 o   29.961   11.321   9.9410   10.637   0.0000   0.0000   9.9410   10.637  ?   ?    29.961   11.321 0.000000 11.32090 
1 1 1   -4  -21   39 o   49.878   9.9511   32.759   10.979   32.895   16.419   32.649   14.767   47.119   14.104   47.643   13.110 -0.5233498 19.25552 
1 1 1   -4  -21   40 o   26.735   10.098   7.9428   8.4614   6.9036   14.184   8.5171   10.543   29.427   12.378   28.346   11.122 1.081472 16.64074 
1 1 1   -4  -21   41 o   16.371   7.7783  -7.9601   7.9257  -8.9339   12.593  -7.3214   10.199   21.188   9.9883   19.342   9.0774 1.846563 13.49692 
1 1 1   -4  -21   42 o   25.405   9.9469   7.0774   8.4188  -3.3640   11.718   18.217   12.103   22.110   10.150   35.049   12.242 -12.93848 15.90301 
1 1 1   -4  -21   43 o   49.227   10.102   34.001   11.018   28.988   16.385   38.140   14.887   41.220   14.253   49.129   13.013 -7.908722 19.29980 
1 1 1   -4  -20    1 o  213.365   10.135  523.526   49.429  523.526   49.429   0.0000   0.0000  213.365   10.135  ?   ?  0.000000 10.13453 
1 1 1   -4  -20    2 o  298.246   12.055  1022.75   82.253  1022.75   82.253   0.0000   0.0000  298.246   12.055  ?   ?  0.000000 12.05516 
1 1 1   -4  -20    3 o  239.232   7.4912  657.035   41.033  598.200   58.457  714.178   57.611  228.024   11.217  249.277   10.102 -21.25290 15.09608 
1 1 1   -4  -20    4 o  552.567   18.938  3517.44  239.536   0.0000   0.0000  3517.44  239.536  ?   ?   552.567   18.938 0.000000 18.93782 
1 1 1   -4  -20    5 o  253.073   10.847  736.434   62.782   0.0000   0.0000  736.434   62.782  ?   ?   253.073   10.847 0.000000 10.84678 
1 1 1   -4  -20    6 o  676.635   22.674  5285.98  351.217   0.0000   0.0000  5285.98  351.217  ?   ?   676.635   22.674 0.000000 22.67439 
1 1 1   -4  -20    7 o  216.142   7.1687  536.425   35.471  516.087   50.526  556.189   49.810  211.787   10.439  219.920   9.9052 -8.133270 14.39051 
1 1 1   -4  -20    8 o  683.491   16.098  5373.96  252.241  5662.06  357.189  5087.36  356.257  700.078   22.285  663.276   23.467 36.80267 32.36201 
1 1 1   -4  -20    9 o  169.309   6.6071  329.287   25.595  346.656   36.498  312.480   35.903  173.552   9.2064  164.722   9.5487 8.829529 13.26410 
1 1 1   -4  -20   10 o  234.467   7.4200  631.350   39.833  603.309   56.589  658.887   56.079  228.942   10.813  239.327   10.245 -10.38425 14.89548 
1 1 1   -4  -20   11 o  521.044   12.774  3121.62  152.582  2747.88  215.990  3493.94  215.578  487.493   19.366  550.297   17.109 -62.80429 25.84103 
1 1 1   -4  -20   12 o  371.134   9.8050  1583.31   83.348  1502.66  118.033  1663.53  117.713  360.968   14.292  379.943   13.536 -18.97519 19.68489 
1 1 1   -4  -20   13 o  150.472   9.2056  261.069   31.602  261.069   31.602   0.0000   0.0000  150.472   9.2056  ?   ?  0.000000 9.205555 
1 1 1   -4  -20   14 o  434.149   15.691  2179.54  155.911  2179.54  155.911   0.0000   0.0000  434.149   15.691  ?   ?  0.000000 15.69110 
1 1 1   -4  -20   15 f  237.788   7.5009  650.052   40.837  624.364   57.754  675.737   57.751  232.653   10.859  242.113   10.430 -9.459610 15.05608 
1 1 1   -4  -20   16 o  323.048   8.9323  1201.03   66.086  1216.53   93.607  1185.62   93.314  324.484   12.608  320.302   12.734 4.181549 17.91946 
1 1 1   -4  -20   17 o  406.632   10.503  1906.36   97.827  1951.11  138.553  1861.88  138.145  410.223   14.757  400.623   15.069 9.600220 21.09127 
1 1 1   -4  -20   18 o  378.825   14.183  1664.89  122.953   0.0000   0.0000  1664.89  122.953  ?   ?   378.825   14.183 0.000000 14.18305 
1 1 1   -4  -20   19 o  349.137   13.398  1414.41  107.033   0.0000   0.0000  1414.41  107.033  ?   ?   349.137   13.398 0.000000 13.39766 
1 1 1   -4  -20   20 o  255.596   7.8016  752.589   45.659  714.576   64.674  790.362   64.470  248.344   11.390  261.349   10.784 -13.00511 15.68533 
1 1 1   -4  -20   21 o  260.345   7.8750  781.231   46.946  843.795   66.536  719.210   66.247  269.935   10.774  248.962   11.640 20.97342 15.86059 
1 1 1   -4  -20   22 o  106.714   6.2598  131.418   15.246  131.868   21.602  130.971   21.522  106.527   8.9276  106.162   8.9258 0.3650970 12.62428 
1 1 1   -4  -20   23 o  107.283   8.7027  133.753   21.220  133.753   21.220   0.0000   0.0000  107.283   8.7027  ?   ?  0.000000 8.702744 
1 1 1   -4  -20   24 o   86.743   6.2501   87.059   12.345  100.917   18.024   74.811   16.944   93.078   8.5420   79.861   9.4372 13.21718 12.72898 
1 1 1   -4  -20   25 o  182.087   9.6796  385.386   40.260  385.386   40.260   0.0000   0.0000  182.087   9.6796  ?   ?  0.000000 9.679640 
1 1 1   -4  -20   26 o  167.872   9.4757  327.849   36.318  327.849   36.318   0.0000   0.0000  167.872   9.4757  ?   ?  0.000000 9.475668 
1 1 1   -4  -20   27 o   98.605   6.2261  112.510   14.002  104.661   19.606  120.680   20.004   94.557   9.1593  101.701   8.6622 -7.144348 12.60666 
1 1 1   -4  -20   28 o  133.779   6.5914  207.074   20.152  222.482   28.004  190.525   29.023  138.161   8.8888  127.520   10.008 10.64098 13.38563 
1 1 1   -4  -20   29 o  204.204   10.185  488.234   47.529   0.0000   0.0000  488.234   47.529  ?   ?   204.204   10.185 0.000000 10.18515 
1 1 1   -4  -20   30 o  131.057   9.5617  201.620   28.530   0.0000   0.0000  201.620   28.530  ?   ?   131.057   9.5617 0.000000 9.561701 
1 1 1   -4  -20   31 f   35.433   10.536   15.017   9.1867   8.2446   12.059   24.382   14.181   31.304   12.000   44.679   13.039 -13.37518 17.72090 
1 1 1   -4  -20   32 o  145.433   6.8403  246.444   22.742  251.218   32.807  242.028   31.553  145.563   9.8900  142.962   9.6848 2.601120 13.84222 
1 1 1   -4  -20   33 o   35.153   11.878   14.207   11.366   19.896   15.784   8.0786   16.382   41.128   13.997   34.035   13.696 7.093586 19.58264 
1 1 1   -4  -20   34 o  177.574   7.0812  370.618   28.768  403.149   41.166  339.565   40.220  183.131   9.8417  167.468   10.530 15.66301 14.41294 
1 1 1   -4  -20   35 o  156.073   10.237  297.075   36.426  297.075   36.426   0.0000   0.0000  156.073   10.237  ?   ?  0.000000 10.23745 
1 1 1   -4  -20   36 o   91.194   11.047  104.414   22.624  104.414   22.624   0.0000   0.0000   91.194   11.047  ?   ?  0.000000 11.04677 
1 1 1   -4  -20   37 o   37.195   11.067   17.855   10.133   20.468   15.400   15.860   13.456   39.841   13.816   36.085   12.881 3.756187 18.88884 
1 1 1   -4  -20   38 o  105.397   6.9091  133.708   16.602  148.055   24.688  121.865   22.431  108.121   10.076   97.982   10.132 10.13917 14.28963 
1 1 1   -4  -20   39 o   34.937   12.662   15.664   13.060   0.0000   0.0000   15.664   13.060  ?   ?    34.937   12.662 0.000000 12.66209 
1 1 1   -4  -20   40 o   30.262   10.821   11.364   9.5015   8.1828   14.586   13.710   12.523   30.510   12.672   33.040   12.326 -2.529999 17.67797 
1 1 1   -4  -20   41 o   23.559   9.5692   4.4469   8.0815   6.0414   11.192   2.7098   11.682   26.970   11.142   25.421   10.977 1.548416 15.64086 
1 1 1   -4  -20   42 o   24.175   10.948  -1.4260   13.053  -1.4260   13.053   0.0000   0.0000   24.175   10.948  ?   ?  0.000000 10.94843 
1 1 1   -4  -20   43 f   68.658   8.3361   61.594   12.852   80.212   19.087   46.153   17.383   74.596   11.533   53.326   14.032 21.27009 18.16376 
1 1 1   -4  -19    1 o  662.874   22.309  5064.36  338.527  5064.36  338.527   0.0000   0.0000  662.874   22.309  ?   ?  0.000000 22.30914 
1 1 1   -4  -19    2 o  422.967   15.330  2057.63  148.398  2057.63  148.398   0.0000   0.0000  422.967   15.330  ?   ?  0.000000 15.32991 
1 1 1   -4  -19    3 o  689.434   23.018  5480.79  363.280   0.0000   0.0000  5480.79  363.280  ?   ?   689.434   23.018 0.000000 23.01753 
1 1 1   -4  -19    4 o  701.359   16.560  5652.98  266.253  5121.20  377.146  6181.34  375.934  666.042   24.744  732.276   22.421 -66.23401 33.39069 
1 1 1   -4  -19    5 o  405.221   10.422  1885.40   96.734  1906.85  137.374  1864.30  136.239  407.172   14.742  402.593   14.787 4.578827 20.87978 
1 1 1   -4  -19    6 o  434.351   15.537  2170.58  154.453   0.0000   0.0000  2170.58  154.453  ?   ?   434.351   15.537 0.000000 15.53666 
1 1 1   -4  -19    7 o  384.071   14.149  1696.74  124.367   0.0000   0.0000  1696.74  124.367  ?   ?   384.071   14.149 0.000000 14.14936 
1 1 1   -4  -19    8 o  610.958   14.564  4289.04  203.975  4474.63  288.955  4104.70  287.976  622.996   20.259  596.514   21.092 26.48218 29.24577 
1 1 1   -4  -19    9 o  725.946   17.075  6062.82  284.162  5475.41  402.193  6648.32  401.539  687.859   25.550  758.689   23.114 -70.83038 34.45362 
1 1 1   -4  -19   10 f  198.538   6.9358  452.662   31.519  492.754   44.850  413.543   44.303  206.993   9.4768  189.531   10.235 17.46255 13.94835 
1 1 1   -4  -19   11 o  624.019   14.881  4478.74  212.882  4366.55  301.366  4590.47  300.755  614.661   21.420  630.380   20.841 -15.71893 29.88568 
1 1 1   -4  -19   12 o  320.890   8.8670  1182.82   65.165  1205.96   92.497  1160.02   91.822  323.675   12.489  317.424   12.644 6.250916 17.77201 
1 1 1   -4  -19   13 o   71.988   6.5296   59.941   10.659   63.449   14.689   56.040   15.489   73.814   8.8576   69.130   10.070 4.684357 13.41105 
1 1 1   -4  -19   14 o  333.174   12.941  1279.56   98.655  1279.56   98.655   0.0000   0.0000  333.174   12.941  ?   ?  0.000000 12.94122 
1 1 1   -4  -19   15 o  656.433   22.298  5017.09  335.068  5017.09  335.068   0.0000   0.0000  656.433   22.298  ?   ?  0.000000 22.29842 
1 1 1   -4  -19   16 o  658.978   15.679  5020.00  236.862  5159.63  335.174  4880.71  334.774  665.005   22.016  646.443   22.625 18.56213 31.56930 
1 1 1   -4  -19   17 o  230.372   7.3818  610.278   38.934  606.224   55.269  614.272   54.856  229.221   10.546  230.762   10.396 -1.540833 14.80892 
1 1 1   -4  -19   18 o  183.577   6.7507  387.624   28.361  353.648   40.006  421.951   40.213  174.960   10.016  191.269   9.1980 -16.30988 13.59891 
1 1 1   -4  -19   19 o  228.545   10.420  603.412   54.452   0.0000   0.0000  603.412   54.452  ?   ?   228.545   10.420 0.000000 10.42040 
1 1 1   -4  -19   20 o  127.865   8.7538  189.141   25.505   0.0000   0.0000  189.141   25.505  ?   ?   127.865   8.7538 0.000000 8.753782 
1 1 1   -4  -19   21 o   62.169   6.7258   44.952   9.4332   40.740   13.897   48.551   12.846   58.485   10.761   64.301   8.9577 -5.815403 14.00164 
1 1 1   -4  -19   22 o   42.452   8.5109   21.504   7.9940   12.770   11.349   30.107   11.262   34.669   11.867   50.169   10.142 -15.49983 15.60997 
1 1 1   -4  -19   23 o  277.319   8.1635  887.448   51.842  917.796   73.391  857.224   73.241  281.136   11.411  271.565   11.793 9.570648 16.40994 
1 1 1   -4  -19   24 o  274.817   8.1300  872.122   51.163  875.453   72.412  868.800   72.298  274.318   11.541  273.263   11.567 1.055389 16.33975 
1 1 1   -4  -19   25 o   50.031   10.996   30.186   12.267   30.186   12.267   0.0000   0.0000   50.031   10.996  ?   ?  0.000000 10.99625 
1 1 1   -4  -19   26 o   11.116   5.5751 -17.9070   6.1497 -17.9070   6.1497   0.0000   0.0000   11.116   5.5751  ?   ?  0.000000 5.575078 
1 1 1   -4  -19   27 o  100.510   8.8517  117.882   20.187  117.882   20.187   0.0000   0.0000  100.510   8.8517  ?   ?  0.000000 8.851713 
1 1 1   -4  -19   28 o   42.573   10.420   21.937   10.086   0.0000   0.0000   21.937   10.086  ?   ?    42.573   10.420 0.000000 10.42027 
1 1 1   -4  -19   29 f  187.422   6.9888  406.494   29.975  417.259   42.107  395.434   42.681  189.049   9.7488  183.879   10.165 5.169769 14.08408 
1 1 1   -4  -19   30 o   47.780   13.245   27.864   15.011   0.0000   0.0000   27.864   15.011  ?   ?    47.780   13.245 0.000000 13.24492 
1 1 1   -4  -19   31 o   84.303   10.460   84.637   19.782   0.0000   0.0000   84.637   19.782  ?   ?    84.303   10.460 0.000000 10.46038 
1 1 1   -4  -19   32 f   84.525   7.3866   83.705   14.169   76.697   18.435   93.822   22.150   80.066   10.281   88.359   11.186 -8.293083 15.19229 
1 1 1   -4  -19   33 o  112.937   7.1516  149.289   18.420  158.108   25.764  140.066   26.347  115.192   9.8508  107.964   10.789 7.227859 14.60995 
1 1 1   -4  -19   34 f  196.027   7.3632  451.211   33.030  446.806   46.733  455.609   46.690  192.607   10.625  194.605   10.505 -1.998367 14.94127 
1 1 1   -4  -19   35 o  106.399   7.1934  133.767   17.442  154.357   24.926  114.010   24.416  112.978   9.7186   96.102   11.298 16.87640 14.90316 
1 1 1   -4  -19   36 o  103.113   10.502  131.304   24.478  131.304   24.478   0.0000   0.0000  103.113   10.502  ?   ?  0.000000 10.50182 
1 1 1   -4  -19   37 o   56.850   13.395   43.309   17.168   43.309   17.168   0.0000   0.0000   56.850   13.395  ?   ?  0.000000 13.39492 
1 1 1   -4  -19   38 o   60.716   8.7348   45.813   11.808   57.576   17.569   36.121   15.948   66.082   12.041   51.255   13.418 14.82674 18.02850 
1 1 1   -4  -19   39 o   47.279   9.5053   28.791   9.9447   32.503   13.887   24.884   14.248   48.607   12.419   42.294   13.231 6.312908 18.14632 
1 1 1   -4  -19   40 o   48.917   13.077   34.192   14.948   0.0000   0.0000   34.192   14.948  ?   ?    48.917   13.077 0.000000 13.07748 
1 1 1   -4  -19   41 o   27.152   10.547   7.7085   9.4060   19.294   14.410  -0.8915   12.416   37.203   13.324   24.437   10.903 12.76556 17.21668 
1 1 1   -4  -19   42 o   57.784   9.0144   43.692   11.551   40.422   17.084   46.447   15.679   50.910   14.136   56.590   12.427 -5.680023 18.82196 
1 1 1   -4  -19   43 o   40.987   10.184   23.518   9.5269   26.459   13.353   20.468   13.596   41.425   12.785   36.681   12.962 4.744480 18.20659 
1 1 1   -4  -19   44 o   37.056   10.965   19.990   9.9688   28.565   15.061   13.304   13.299   41.901   13.658   31.514   12.452 10.38759 18.48220 
1 1 1   -4  -18    1 o  677.505   16.080  5272.30  249.751  4656.53  353.953  5882.87  352.456  635.399   24.345  714.749   21.535 -79.35022 32.50266 
1 1 1   -4  -18    3 o   49.929   9.1451   29.495   10.082   29.495   10.082   0.0000   0.0000   49.929   9.1451  ?   ?  0.000000 9.145074 
1 1 1   -4  -18    4 o  447.008   11.262  2294.26  115.315  2172.73  163.634  2414.17  162.531  434.570   16.455  458.204   15.495 -23.63486 22.60260 
1 1 1   -4  -18    5 o  814.710   18.940  7632.05  353.746  7397.07  500.848  7865.96  499.699  800.253   27.341  825.457   26.441 -25.20422 38.03498 
1 1 1   -4  -18    6 o  600.030   14.380  4134.59  197.800  3880.09  280.221  4387.32  279.245  580.262   21.101  617.268   19.759 -37.00641 28.90813 
1 1 1   -4  -18    7 o  422.206   10.757  2046.81  104.027  2019.23  147.589  2074.04  146.649  418.965   15.393  424.650   15.088 -5.684570 21.55439 
1 1 1   -4  -18    8 o  396.351   14.493  1806.86  131.464   0.0000   0.0000  1806.86  131.464  ?   ?   396.351   14.493 0.000000 14.49309 
1 1 1   -4  -18    9 o  537.667   13.095  3319.69  161.407  2994.34  228.590  3643.20  227.939  509.687   19.600  562.553   17.697 -52.86597 26.40744 
1 1 1   -4  -18   10 o  859.774   19.921  8512.58  392.649  8407.64  555.654  8617.23  554.926  851.930   28.491  862.618   28.099 -10.68848 40.01667 
1 1 1   -4  -18   11 o  500.614   12.293  2878.27  141.080  3063.16  199.901  2694.80  199.135  515.712   16.932  483.521   17.997 32.19128 24.70949 
1 1 1   -4  -18   12 o  366.309   9.6915  1541.22   81.312  1580.74  115.328  1502.15  114.659  370.611   13.597  361.239   13.871 9.372833 19.42439 
1 1 1   -4  -18   13 o  207.472   7.0679  494.377   33.567  504.850   47.642  484.054   47.301  209.458   9.9504  205.077   10.092 4.381149 14.17272 
1 1 1   -4  -18   14 o  371.920   9.8098  1589.67   83.566  1583.09  118.289  1596.21  118.073  370.656   13.946  372.203   13.862 -1.547150 19.66342 
1 1 1   -4  -18   15 o  441.533   15.872  2251.05  160.394  2251.05  160.394   0.0000   0.0000  441.533   15.872  ?   ?  0.000000 15.87203 
1 1 1   -4  -18   16 o  319.393   12.595  1176.47   92.036  1176.47   92.036   0.0000   0.0000  319.393   12.595  ?   ?  0.000000 12.59460 
1 1 1   -4  -18   17 o  144.273   6.3511  239.377   20.954  246.795   29.487  231.810   29.782  146.274   8.8346  141.706   9.2180 4.567932 12.76803 
1 1 1   -4  -18   18 o  400.300   10.370  1845.94   95.078  1838.19  134.565  1853.67  134.356  398.438   14.758  400.138   14.672 -1.699310 20.81000 
1 1 1   -4  -18   19 o  308.929   8.6722  1098.65   61.356  1061.93   86.825  1135.27   86.716  303.009   12.526  313.409   12.092 -10.39996 17.41071 
1 1 1   -4  -18   20 o  154.168   9.1793  274.630   32.295   0.0000   0.0000  274.630   32.295  ?   ?   154.168   9.1793 0.000000 9.179334 
1 1 1   -4  -18   21 o   63.221   9.9817   47.198   13.987   0.0000   0.0000   47.198   13.987  ?   ?    63.221   9.9817 0.000000 9.981683 
1 1 1   -4  -18   22 o  454.974   11.497  2395.84  119.816  2453.34  169.532  2338.45  169.359  458.256   16.163  447.180   16.549 11.07590 23.13269 
1 1 1   -4  -18   23 o  355.024   9.5382  1456.11   77.559  1444.82  109.735  1467.37  109.633  352.221   13.616  355.012   13.496 -2.790955 19.17105 
1 1 1   -4  -18   24 o  204.157   7.0474  480.457   32.934  503.939   46.666  457.157   46.484  208.554   9.7881  198.512   10.249 10.04182 14.17238 
1 1 1   -4  -18   25 o  193.289   9.8406  433.575   43.461  433.575   43.461   0.0000   0.0000  193.289   9.8406  ?   ?  0.000000 9.840570 
1 1 1   -4  -18   26 o  348.817   9.4627  1409.88   75.598  1466.54  107.050  1353.51  106.775  353.958   13.216  339.741   13.738 14.21710 19.06278 
1 1 1   -4  -18   28 o   56.117   11.419   38.016   14.189   38.016   14.189   0.0000   0.0000   56.117   11.419  ?   ?  0.000000 11.41876 
1 1 1   -4  -18   29 o   41.226   8.8414   20.454   8.1052   15.260   12.329   24.408   10.757   37.026   12.370   44.878   10.622 -7.851303 16.30431 
1 1 1   -4  -18   30 o   27.760   11.689   1.4044   12.667   0.0000   0.0000   1.4044   12.667  ?   ?    27.760   11.689 0.000000 11.68861 
1 1 1   -4  -18   31 o  113.653   10.450  152.470   26.923   0.0000   0.0000  152.470   26.923  ?   ?   113.653   10.450 0.000000 10.45026 
1 1 1   -4  -18   32 o   45.670   14.716   24.799   17.514   0.0000   0.0000   24.799   17.514  ?   ?    45.670   14.716 0.000000 14.71593 
1 1 1   -4  -18   33 o   89.161   6.6460   92.815   13.486   87.945   17.765   99.440   20.720   86.076   9.1425   91.265   10.070 -5.189194 13.60144 
1 1 1   -4  -18   34 o   92.343   7.6929  100.564   16.137   87.416   22.819  113.718   22.824   84.293   12.160   97.151   10.410 -12.85777 16.00760 
1 1 1   -4  -18   35 o  141.455   6.8809  234.943   22.246  221.105   30.946  249.743   32.003  135.415   10.040  144.161   9.7411 -8.746262 13.98898 
1 1 1   -4  -18   36 o   24.961   10.065   4.0190   8.8673  -1.6227   12.038   10.711   13.111   24.877   10.935   32.965   12.543 -8.088593 16.64002 
1 1 1   -4  -18   37 o   62.397   12.899   51.006   17.842   51.006   17.842   0.0000   0.0000   62.397   12.899  ?   ?  0.000000 12.89948 
1 1 1   -4  -18   38 o   70.179   12.274   64.454   19.027   64.454   19.027   0.0000   0.0000   70.179   12.274  ?   ?  0.000000 12.27353 
1 1 1   -4  -18   39 o  110.592   6.9021  147.055   17.411  156.571   25.171  138.324   24.110  111.392   9.9622  104.435   10.200 6.957512 14.25813 
1 1 1   -4  -18   40 f   97.004   7.1377  114.470   15.761  130.908   22.982   99.873   21.657  101.002   10.059   87.163   11.089 13.83921 14.97197 
1 1 1   -4  -18   41 o   40.901   12.870   23.750   13.462   0.0000   0.0000   23.750   13.462  ?   ?    40.901   12.870 0.000000 12.87046 
1 1 1   -4  -18   42 o   16.207   7.6823  -7.6009   7.6434 -25.5741   12.495   3.1465   9.6621   16.964   8.4181   24.042   10.170 -7.077930 13.20225 
1 1 1   -4  -18   43 o   18.190   8.3646  -3.8588   8.0034 -20.4748   12.770   6.8908   10.271   18.127   8.9024   26.567   10.789 -8.440365 13.98776 
1 1 1   -4  -18   44 o   41.387   13.901   27.798   15.568   27.798   15.568   0.0000   0.0000   41.387   13.901  ?   ?  0.000000 13.90136 
1 1 1   -4  -17    1 o  316.203   12.307  1149.15   89.038   0.0000   0.0000  1149.15   89.038  ?   ?   316.203   12.307 0.000000 12.30669 
1 1 1   -4  -17    2 f  565.964   13.562  3676.88  175.955  4062.75  249.602  3295.68  248.082  594.283   18.343  534.966   20.265 59.31763 27.33427 
1 1 1   -4  -17    3 o  149.336   8.9433  256.701   30.477  256.701   30.477   0.0000   0.0000  149.336   8.9433  ?   ?  0.000000 8.943326 
1 1 1   -4  -17    4 o  529.453   18.337  3225.59  222.227  3225.59  222.227   0.0000   0.0000  529.453   18.337  ?   ?  0.000000 18.33697 
1 1 1   -4  -17    5 o  834.673   19.401  8009.84  371.232  7456.44  525.565  8560.88  524.441  803.398   28.582  861.354   26.591 -57.95648 39.03846 
1 1 1   -4  -17    6 o  564.674   13.642  3660.47  176.596  3420.19  250.233  3898.89  249.258  544.971   20.064  582.079   18.704 -37.10876 27.42983 
1 1 1   -4  -17    7 o  582.517   13.985  3895.99  186.759  3847.91  264.585  3943.73  263.651  578.062   19.996  585.266   19.679 -7.203796 28.05522 
1 1 1   -4  -17    8 o  899.757   20.788  9315.62  428.780  9007.22  606.842  9623.11  605.932  882.374   30.044  912.357   29.008 -29.98352 41.76221 
1 1 1   -4  -17    9 o  450.581   16.003  2335.72  165.034   0.0000   0.0000  2335.72  165.034  ?   ?   450.581   16.003 0.000000 16.00264 
1 1 1   -4  -17   10 f   68.145   8.9019   54.175   13.574   0.0000   0.0000   54.175   13.574  ?   ?    68.145   8.9019 0.000000 8.901874 
1 1 1   -4  -17   11 o  523.140   12.753  3142.65  152.943  3249.65  216.678  3036.40  215.912  531.218   17.818  513.394   18.375 17.82324 25.59534 
1 1 1   -4  -17   12 o  610.098   14.555  4277.77  203.571  4456.20  288.234  4100.19  287.554  621.599   20.254  596.071   21.077 25.52783 29.23131 
1 1 1   -4  -17   13 o  416.603   10.665  1993.87  101.768  1851.14  144.121  2135.81  143.722  400.864   15.714  430.773   14.575 -29.90854 21.43219 
1 1 1   -4  -17   14 o  495.608   12.214  2822.35  138.773  2847.49  196.511  2797.34  196.000  496.906   17.277  492.487   17.388 4.419250 24.51207 
1 1 1   -4  -17   15 o  149.459   6.4570  256.732   22.071  232.817   31.282  280.439   31.145  142.062   9.6631  156.056   8.7408 -13.99419 13.02982 
1 1 1   -4  -17   16 o  576.639   19.817  3851.86  261.572  3851.86  261.572   0.0000   0.0000  576.639   19.817  ?   ?  0.000000 19.81680 
1 1 1   -4  -17   17 o  340.763   13.141  1339.68  102.466  1339.68  102.466   0.0000   0.0000  340.763   13.141  ?   ?  0.000000 13.14140 
1 1 1   -4  -17   18 o  155.174   6.4004  276.862   22.719  302.664   32.226  251.365   32.034  162.050   8.7066  147.549   9.5215 14.50087 12.90205 
1 1 1   -4  -17   19 o  205.474   7.0321  485.485   33.075  454.499   46.652  516.798   46.898  198.430   10.291  211.707   9.6889 -13.27707 14.13430 
1 1 1   -4  -17   20 o  125.573   6.2751  181.535   18.007  181.888   25.512  181.184   25.420  125.416   8.9318  125.173   8.9169 0.2423859 12.62092 
1 1 1   -4  -17   21 o  197.785   9.7933  451.864   44.266   0.0000   0.0000  451.864   44.266  ?   ?   197.785   9.7933 0.000000 9.793301 
1 1 1   -4  -17   22 o  297.265   12.072  1023.77   82.097   0.0000   0.0000  1023.77   82.097  ?   ?   297.265   12.072 0.000000 12.07231 
1 1 1   -4  -17   23 o  102.416   6.1482  120.981   14.369  125.430   20.065  116.297   20.586  104.003   8.4896  100.034   9.0754 3.969475 12.42719 
1 1 1   -4  -17   24 o  114.365   8.8991  151.786   23.148  151.786   23.148   0.0000   0.0000  114.365   8.8991  ?   ?  0.000000 8.899086 
1 1 1   -4  -17   25 o  297.382   8.5046  1021.34   57.919  1002.79   81.863  1039.93   81.957  293.507   12.193  298.980   11.982 -5.473083 17.09496 
1 1 1   -4  -17   26 o   82.005   9.2203   78.725   17.034   0.0000   0.0000   78.725   17.034  ?   ?    82.005   9.2203 0.000000 9.220279 
1 1 1   -4  -17   27 o  204.389   7.0564  482.188   33.013  537.570   47.083  428.626   46.302  215.206   9.5675  191.847   10.569 23.35945 14.25619 
1 1 1   -4  -17   28 o  316.555   12.679  1173.93   91.821  1173.93   91.821   0.0000   0.0000  316.555   12.679  ?   ?  0.000000 12.67869 
1 1 1   -4  -17   29 o   68.736   10.391   56.160   15.864   56.160   15.864   0.0000   0.0000   68.736   10.391  ?   ?  0.000000 10.39147 
1 1 1   -4  -17   30 o  133.131   6.4218  204.981   19.541  198.649   27.880  211.096   27.398  130.393   9.3898  134.555   8.9327 -4.161133 12.96001 
1 1 1   -4  -17   31 o  145.276   6.8088  244.473   22.613  226.839   30.841  264.974   33.253  139.161   9.7287  150.466   9.6920 -11.30470 13.73252 
1 1 1   -4  -17   32 o  122.197   9.6688  175.688   26.865   0.0000   0.0000  175.688   26.865  ?   ?   122.197   9.6688 0.000000 9.668798 
1 1 1   -4  -17   33 o   80.188   12.025   78.025   21.425   0.0000   0.0000   78.025   21.425  ?   ?    80.188   12.025 0.000000 12.02542 
1 1 1   -4  -17   34 o  167.736   6.9219  328.214   26.559  296.003   36.580  364.125   38.624  157.686   10.174  175.272   9.6500 -17.58551 14.02239 
1 1 1   -4  -17   35 o  113.725   7.1454  152.011   18.534  163.443   26.279  140.694   26.145  116.633   9.9225  107.738   10.728 8.894958 14.61348 
1 1 1   -4  -17   36 o  107.198   10.298  139.949   24.996  139.949   24.996   0.0000   0.0000  107.198   10.298  ?   ?  0.000000 10.29790 
1 1 1   -4  -17   37 o   20.569   9.1140  -2.0735   8.5233 -20.4511   13.287   10.777   11.110   19.562   9.4903   31.731   11.651 -12.16916 15.02717 
1 1 1   -4  -17   38 o   86.467   7.2966   89.609   14.328  105.050   21.052   76.282   19.558   91.868   10.166   77.398   11.361 14.47044 15.24494 
1 1 1   -4  -17   39 o   19.198   9.2132 -14.5642   11.723 -14.5642   11.723   0.0000   0.0000   19.198   9.2132  ?   ?  0.000000 9.213152 
1 1 1   -4  -17   40 o   40.033   10.051   21.014   9.2100   21.928   15.034   20.465   11.653   40.027   13.659   38.955   11.929 1.071793 18.13489 
1 1 1   -4  -17   41 o   64.201   11.573   55.541   16.406   0.0000   0.0000   55.541   16.406  ?   ?    64.201   11.573 0.000000 11.57257 
1 1 1   -4  -17   42 o   45.329   12.866   29.727   13.989   0.0000   0.0000   29.727   13.989  ?   ?    45.329   12.866 0.000000 12.86597 
1 1 1   -4  -17   43 o   57.609   8.8811   43.286   11.352   45.724   16.902   41.281   15.323   55.010   13.504   52.884   12.782 2.126045 18.59429 
1 1 1   -4  -17   44 o   25.880   10.155   7.2730   8.7912  -4.3872   13.766   15.304   11.424   23.530   10.874   32.981   11.857 -9.451227 16.08844 
1 1 1   -4  -16    1 o  316.220   12.318  1149.43   89.122   0.0000   0.0000  1149.43   89.122  ?   ?   316.220   12.318 0.000000 12.31764 
1 1 1   -4  -16    2 o  396.939   10.253  1808.84   93.219  1831.51  132.486  1786.61  131.188  399.107   14.505  394.176   14.543 4.931396 20.53966 
1 1 1   -4  -16    3 o  617.750   14.737  4382.17  208.697  4238.10  295.789  4525.00  294.499  606.536   21.306  626.866   20.521 -20.32965 29.58121 
1 1 1   -4  -16    4 o  690.758   23.131  5499.36  365.764  5499.36  365.764   0.0000   0.0000  690.758   23.131  ?   ?  0.000000 23.13075 
1 1 1   -4  -16    5 o  766.903   25.444  6783.98  446.709  6783.98  446.709   0.0000   0.0000  766.903   25.444  ?   ?  0.000000 25.44410 
1 1 1   -4  -16    6 o  705.496   16.591  5717.59  268.328  5498.46  379.999  5935.51  378.950  690.600   24.039  717.716   23.062 -27.11609 33.31263 
1 1 1   -4  -16    7 o  659.580   15.657  4996.46  236.745  4429.02  335.246  5560.93  334.373  619.773   23.639  694.979   21.012 -75.20612 31.62733 
1 1 1   -4  -16    8 o  509.557   12.527  2980.03  146.329  2610.39  207.309  3347.05  206.574  476.128   19.031  539.493   16.723 -63.36545 25.33485 
1 1 1   -4  -16    9 o  509.128   12.482  2975.15  145.681  2894.22  206.429  3055.46  205.622  501.471   17.986  515.330   17.431 -13.85883 25.04616 
1 1 1   -4  -16   10 o  882.164   28.982  8998.58  585.319   0.0000   0.0000  8998.58  585.319  ?   ?   882.164   28.982 0.000000 28.98236 
1 1 1   -4  -16   11 o  710.963   23.707  5832.45  385.851   0.0000   0.0000  5832.45  385.851  ?   ?   710.963   23.707 0.000000 23.70724 
1 1 1   -4  -16   12 o  734.155   17.218  6197.82  289.776  5819.17  410.064  6575.52  409.547  709.628   25.247  754.747   23.700 -45.11890 34.62797 
1 1 1   -4  -16   13 o  461.104   11.513  2441.01  121.699  2449.36  172.433  2432.72  171.786  461.229   16.334  459.658   16.328 1.571259 23.09573 
1 1 1   -4  -16   14 o  616.194   14.704  4365.30  207.707  4354.31  293.988  4376.25  293.497  614.123   20.913  615.689   20.824 -1.565857 29.51251 
1 1 1   -4  -16   15 o  199.378   6.9412  456.553   31.677  453.716   44.784  459.393   44.813  198.554   9.8698  199.799   9.8139 -1.245728 13.91855 
1 1 1   -4  -16   16 o  822.056   19.131  7802.53  360.524  8452.03  510.111  7154.31  509.606  852.530   26.132  783.253   28.429 69.27710 38.61415 
1 1 1   -4  -16   17 o  577.692   19.852  3866.98  262.509  3866.98  262.509   0.0000   0.0000  577.692   19.852  ?   ?  0.000000 19.85152 
1 1 1   -4  -16   18 o  203.817   9.9918  478.725   46.543  478.725   46.543   0.0000   0.0000  203.817   9.9918  ?   ?  0.000000 9.991769 
1 1 1   -4  -16   19 o  337.702   9.1938  1312.14   71.109  1332.61  100.661  1291.75  100.466  339.700   12.950  334.409   13.131 5.291351 18.44207 
1 1 1   -4  -16   20 o  307.597   8.6524  1088.84   60.952  1146.45   86.371  1031.69   86.027  315.069   11.980  298.740   12.590 16.32822 17.37881 
1 1 1   -4  -16   21 o  159.985   9.2534  295.601   33.793  295.601   33.793   0.0000   0.0000  159.985   9.2534  ?   ?  0.000000 9.253421 
1 1 1   -4  -16   22 o  133.746   8.8037  206.829   26.843   0.0000   0.0000  206.829   26.843  ?   ?   133.746   8.8037 0.000000 8.803683 
1 1 1   -4  -16   24 o  223.884   7.2967  577.407   37.400  569.229   52.814  585.633   52.968  221.718   10.420  224.922   10.300 -3.204605 14.65153 
1 1 1   -4  -16   25 f  186.452   9.6899  402.750   41.276   0.0000   0.0000  402.750   41.276  ?   ?   186.452   9.6899 0.000000 9.689913 
1 1 1   -4  -16   26 o  113.709   9.0398  150.308   23.370  150.308   23.370   0.0000   0.0000  113.709   9.0398  ?   ?  0.000000 9.039830 
1 1 1   -4  -16   27 o  150.853   6.4821  262.515   22.364  279.551   31.878  246.003   31.384  155.231   8.9965  145.491   9.4609 9.739731 13.05548 
1 1 1   -4  -16   28 o  181.827   6.7872  381.575   28.241  387.551   40.169  375.734   39.714  182.616   9.6293  179.792   9.6710 2.824020 13.64734 
1 1 1   -4  -16   29 o  199.170   10.035  461.877   45.671  461.877   45.671   0.0000   0.0000  199.170   10.035  ?   ?  0.000000 10.03508 
1 1 1   -4  -16   30 o  157.830   9.4287  290.319   33.959  290.319   33.959   0.0000   0.0000  157.830   9.4287  ?   ?  0.000000 9.428671 
1 1 1   -4  -16   31 o   83.799   6.4519   81.531   12.299   88.707   18.180   75.476   16.701   86.867   9.2725   80.052   9.2718 6.815079 13.11285 
1 1 1   -4  -16   32 o  140.627   6.7075  229.210   21.561  206.189   29.015  257.599   32.221  132.580   9.6118  148.290   9.5287 -15.70967 13.53444 
1 1 1   -4  -16   33 o  161.759   10.056  308.324   37.105   0.0000   0.0000  308.324   37.105  ?   ?   161.759   10.056 0.000000 10.05587 
1 1 1   -4  -16   34 o   95.255   10.898  108.966   23.369   0.0000   0.0000  108.966   23.369  ?   ?    95.255   10.898 0.000000 10.89772 
1 1 1   -4  -16   35 o  131.218   6.6791  201.229   20.025  188.739   27.221  215.960   29.564  125.835   9.5068  134.571   9.6471 -8.736359 13.54420 
1 1 1   -4  -16   36 o  139.961   6.9497  230.134   22.229  239.275   31.543  221.116   31.330  141.040   9.8170  135.325   10.174 5.715179 14.13772 
1 1 1   -4  -16   37 o  150.589   6.8933  267.517   23.734  283.274   34.128  252.759   33.028  152.797   9.7947  144.084   10.062 8.713730 14.04239 
1 1 1   -4  -16   38 o   39.171   10.805   19.613   10.017   15.287   15.235   22.908   13.296   36.726   13.615   41.971   12.720 -5.245640 18.63286 
1 1 1   -4  -16   39 o   26.687   10.309   6.6120   8.9469  -5.5012   13.701   15.617   11.813   24.445   11.128   35.417   12.108 -10.97253 16.44478 
1 1 1   -4  -16   40 o   49.305   13.890   34.248   16.367   34.248   16.367   0.0000   0.0000   49.305   13.890  ?   ?  0.000000 13.89006 
1 1 1   -4  -16   41 o   60.264   8.7099   45.784   11.684   59.973   17.445   34.241   15.735   66.771   11.830   48.945   13.558 17.82573 17.99352 
1 1 1   -4  -16   42 o   41.416   10.412   23.033   9.8731   27.319   14.932   19.704   13.161   43.393   13.540   37.738   12.781 5.655437 18.62015 
1 1 1   -4  -16   44 o   22.944   9.6075   3.4404   8.4846  -0.9668   13.369   6.4131   10.979   24.656   11.132   26.699   11.033 -2.042303 15.67293 
1 1 1   -4  -16   45 o   48.074   12.866   35.228   14.459   0.0000   0.0000   35.228   14.459  ?   ?    48.074   12.866 0.000000 12.86645 
1 1 1   -4  -15    1 o  695.167   16.338  5555.09  260.366  5725.48  368.909  5385.99  367.520  704.417   22.875  683.064   23.505 21.35291 32.79914 
1 1 1   -4  -15    2 o  417.771   10.690  2004.22  102.295  1898.23  145.258  2108.51  144.084  406.134   15.631  428.165   14.701 -22.03061 21.45802 
1 1 1   -4  -15    3 o  289.952   8.3201  965.110   55.246  858.469   78.595  1069.27   77.673  273.167   12.585  305.037   11.126 -31.87076 16.79769 
1 1 1   -4  -15    4 o  991.501   22.832 11323.55  518.955 10745.48  734.502 11899.78  733.327  962.646   33.334  1013.67   31.596 -51.02844 45.92856 
1 1 1   -4  -15    5 o  701.663   23.467  5677.10  376.941  5677.10  376.941   0.0000   0.0000  701.663   23.467  ?   ?  0.000000 23.46701 
1 1 1   -4  -15    6 o  363.012   13.681  1514.96  113.648  1514.96  113.648   0.0000   0.0000  363.012   13.681  ?   ?  0.000000 13.68110 
1 1 1   -4  -15    7 o  561.179   13.555  3615.07  174.378  3457.03  247.074  3771.92  246.146  547.973   19.700  572.529   18.779 -24.55585 27.21718 
1 1 1   -4  -15    8 o  262.989   7.8342  793.852   47.179  752.579   67.076  834.262   66.371  255.847   11.465  269.445   10.767 -13.59854 15.72830 
1 1 1   -4  -15    9 o  679.887   16.053  5309.42  250.208  4979.05  354.236  5638.33  353.459  657.193   23.551  699.640   22.065 -42.44727 32.27244 
1 1 1   -4  -15   10 o  179.814   6.6536  371.253   27.380  321.836   38.820  420.169   38.623  167.183   10.177  191.193   8.8358 -24.00984 13.47755 
1 1 1   -4  -15   11 o  357.448   13.443  1468.96  109.961   0.0000   0.0000  1468.96  109.961  ?   ?   357.448   13.443 0.000000 13.44319 
1 1 1   -4  -15   12 o  671.155   22.497  5194.31  345.642   0.0000   0.0000  5194.31  345.642  ?   ?   671.155   22.497 0.000000 22.49667 
1 1 1   -4  -15   13 o  352.718   9.4356  1428.40   76.226  1380.65  108.036  1475.73  107.565  346.451   13.629  358.244   13.120 -11.79297 18.91801 
1 1 1   -4  -15   14 o  702.865   16.548  5681.44  266.635  5398.42  377.327  5963.71  376.831  683.443   24.121  718.664   22.902 -35.22089 33.26167 
1 1 1   -4  -15   15 o  607.498   14.519  4242.71  202.199  4282.77  286.197  4202.79  285.707  609.123   20.525  603.368   20.686 5.754333 29.14097 
1 1 1   -4  -15   16 o  382.427   10.005  1680.32   87.634  1741.71  124.140  1619.32  123.728  388.929   13.946  374.937   14.422 13.99191 20.06184 
1 1 1   -4  -15   17 o  500.894   12.343  2884.93  141.727  2755.19  200.573  3014.31  200.291  488.319   17.948  510.975   17.123 -22.65607 24.80552 
1 1 1   -4  -15   18 o  218.141   10.209  548.094   50.910  548.094   50.910   0.0000   0.0000  218.141   10.209  ?   ?  0.000000 10.20874 
1 1 1   -4  -15   19 o  263.047   11.224  797.710   67.530  797.710   67.530   0.0000   0.0000  263.047   11.224  ?   ?  0.000000 11.22435 
1 1 1   -4  -15   20 o  361.692   9.6388  1505.85   79.850  1536.59  113.006  1475.20  112.843  364.622   13.543  357.196   13.807 7.426270 19.33997 
1 1 1   -4  -15   21 o   90.324   6.1812   94.110   12.722  103.705   18.350   85.231   17.653   94.582   8.5557   85.591   9.1380 8.990929 12.51811 
1 1 1   -4  -15   22 o  327.110   12.815  1238.84   95.915  1238.84   95.915   0.0000   0.0000  327.110   12.815  ?   ?  0.000000 12.81548 
1 1 1   -4  -15   23 o  234.574   10.599  636.200   56.847   0.0000   0.0000  636.200   56.847  ?   ?   234.574   10.599 0.000000 10.59878 
1 1 1   -4  -15   24 f  246.973   10.876  706.071   61.424   0.0000   0.0000  706.071   61.424  ?   ?   246.973   10.876 0.000000 10.87568 
1 1 1   -4  -15   25 o  266.187   7.9792  816.969   48.636  855.359   68.897  778.835   68.666  271.639   11.087  259.046   11.592 12.59286 16.04084 
1 1 1   -4  -15   26 o  159.018   6.5466  291.452   23.814  327.356   33.917  256.539   33.445  168.179   8.8281  148.633   9.8714 19.54582 13.24312 
1 1 1   -4  -15   27 o  113.997   6.2709  149.999   16.325  145.402   23.281  154.446   22.897  111.785   9.1651  115.309   8.7268 -3.524384 12.65531 
1 1 1   -4  -15   28 o   94.509   6.3050  103.294   13.582  100.513   19.561  105.883   18.873   92.732   9.3283   95.311   8.7350 -2.579086 12.77955 
1 1 1   -4  -15   29 o  223.991   7.3379  579.528   37.628  608.728   53.508  550.960   52.926  228.752   10.229  217.471   10.649 11.28123 14.76592 
1 1 1   -4  -15   30 o  162.175   9.3192  306.078   34.501  306.078   34.501   0.0000   0.0000  162.175   9.3192  ?   ?  0.000000 9.319224 
1 1 1   -4  -15   31 o   74.757   9.6060   66.019   16.082   66.019   16.082   0.0000   0.0000   74.757   9.6060  ?   ?  0.000000 9.605987 
1 1 1   -4  -15   32 o   79.766   6.5428   73.976   11.859   71.103   16.795   76.833   16.748   77.544   9.6564   80.758   9.2110 -3.214066 13.34497 
1 1 1   -4  -15   33 o  142.483   6.7596  235.552   22.016  210.368   29.943  265.189   32.483  133.719   9.8368  150.346   9.4729 -16.62752 13.65641 
1 1 1   -4  -15   34 o  141.045   9.9862  235.314   32.080   0.0000   0.0000  235.314   32.080  ?   ?   141.045   9.9862 0.000000 9.986163 
1 1 1   -4  -15   35 o   36.370   13.765   12.585   15.740   0.0000   0.0000   12.585   15.740  ?   ?    36.370   13.765 0.000000 13.76504 
1 1 1   -4  -15   36 o   90.378   6.9320   96.096   14.253   87.456   18.644  108.245   22.108   85.140   9.7266   94.515   10.374 -9.375221 14.22054 
1 1 1   -4  -15   37 o   29.803   10.938   9.1485   9.7912   33.047   14.667 -10.0631   13.150   50.652   12.666   22.615   10.512 28.03666 16.45980 
1 1 1   -4  -15   38 o   31.394   10.196   11.864   8.3979   0.0000   14.225   18.210   10.404   27.605   12.016   37.920   11.197 -10.31435 16.42393 
1 1 1   -4  -15   39 o   30.257   10.714   10.468   9.2930   7.1081   14.241   12.959   12.264   30.987   12.659   33.654   12.260 -2.666931 17.62233 
1 1 1   -4  -15   40 o   79.495   7.4433   76.598   13.407   86.588   19.690   67.963   18.305   82.319   10.686   72.301   11.423 10.01836 15.64239 
1 1 1   -4  -15   41 o   54.494   13.457   41.753   16.710   41.753   16.710   0.0000   0.0000   54.494   13.457  ?   ?  0.000000 13.45702 
1 1 1   -4  -15   42 o   52.623   13.497   39.660   16.359   39.660   16.359   0.0000   0.0000   52.623   13.497  ?   ?  0.000000 13.49688 
1 1 1   -4  -15   43 o   44.079   10.159   26.146   10.055   18.669   15.297   31.833   13.342   36.735   13.639   47.284   12.221 -10.54882 18.31271 
1 1 1   -4  -15   44 o   13.284   6.6315 -19.9053   8.2483   0.0000   0.0000 -19.9053   8.2483  ?   ?    13.284   6.6315 0.000000 6.631539 
1 1 1   -4  -15   45 f   14.561   7.0746 -11.0899   7.4547 -11.8124   12.079 -10.6455   9.4741   19.688   9.4227   17.272   8.2872 2.416019 12.54852 
1 1 1   -4  -14    1 o  301.636   8.4904  1044.72   58.651  1102.09   83.500  988.855   82.401  309.566   11.788  293.164   12.288 16.40253 17.02793 
1 1 1   -4  -14    2 o  338.306   9.1808  1314.27   71.135  1242.84  101.124  1384.24  100.086  328.625   13.452  346.927   12.605 -18.30176 18.43477 
1 1 1   -4  -14    3 o  249.987   7.6363  717.497   43.711  686.150   62.259  747.969   61.384  244.227   11.150  255.061   10.521 -10.83423 15.32963 
1 1 1   -4  -14    4 o  590.096   14.189  4000.55  191.947  3698.35  271.964  4300.50  270.946  566.211   20.989  610.906   19.371 -44.69415 28.56176 
1 1 1   -4  -14    5 o  208.054   6.9857  496.973   33.271  459.738   47.369  533.228   46.743  199.891   10.373  215.375   9.4904 -15.48447 14.05920 
1 1 1   -4  -14    6 o  292.843   8.3599  984.429   56.065  896.512   79.652  1070.75   78.928  279.182   12.477  305.244   11.299 -26.06223 16.83268 
1 1 1   -4  -14    7 o  418.140   15.171  2010.76  145.185  2010.76  145.185   0.0000   0.0000  418.140   15.171  ?   ?  0.000000 15.17126 
1 1 1   -4  -14    8 o  402.243   10.367  1857.45   95.517  1813.41  135.484  1900.97  134.682  397.113   14.909  406.637   14.471 -9.524445 20.77699 
1 1 1   -4  -14    9 o  260.473   7.7920  778.737   46.475  781.863   66.068  775.674   65.390  260.814   11.075  259.783   11.005 1.031647 15.61303 
1 1 1   -4  -14   10 o  415.990   10.636  1986.59  101.342  1891.22  143.668  2081.03  142.974  405.517   15.483  425.477   14.680 -19.95999 21.33604 
1 1 1   -4  -14   11 o  195.369   6.8458  438.211   30.613  443.683   43.620  432.900   42.974  196.428   9.7170  194.022   9.6926 2.405899 13.72462 
1 1 1   -4  -14   12 o  504.868   17.558  2933.14  202.906   0.0000   0.0000  2933.14  202.906  ?   ?   504.868   17.558 0.000000 17.55821 
1 1 1   -4  -14   13 f  503.119   17.511  2913.52  201.656   0.0000   0.0000  2913.52  201.656  ?   ?   503.119   17.511 0.000000 17.51073 
1 1 1   -4  -14   14 o  535.921   13.032  3298.10  160.106  3237.44  226.676  3358.48  226.173  530.135   18.681  540.020   18.296 -9.885559 26.14816 
1 1 1   -4  -14   15 o  595.759   14.260  4078.52  194.760  4266.63  275.685  3891.10  275.179  608.318   19.795  580.740   20.703 27.57843 28.64369 
1 1 1   -4  -14   16 o  344.058   9.2964  1359.54   73.257  1279.02  103.766  1439.54  103.437  333.323   13.608  353.740   12.776 -20.41748 18.66604 
1 1 1   -4  -14   17 o  259.431   7.8052  772.988   46.367  818.753   65.744  727.695   65.404  266.776   10.772  251.422   11.377 15.35333 15.66765 
1 1 1   -4  -14   18 o   99.595   6.0843  114.214   13.825  153.839   19.694   75.715   19.412  115.538   7.4758   80.458   10.797 35.08018 13.13255 
1 1 1   -4  -14   19 o  353.597   13.452  1442.36  108.842  1442.36  108.842   0.0000   0.0000  353.597   13.452  ?   ?  0.000000 13.45184 
1 1 1   -4  -14   20 o  224.561   10.388  581.347   53.330  581.347   53.330   0.0000   0.0000  224.561   10.388  ?   ?  0.000000 10.38756 
1 1 1   -4  -14   21 o  322.644   12.681  1202.80   93.614  1202.80   93.614   0.0000   0.0000  322.644   12.681  ?   ?  0.000000 12.68133 
1 1 1   -4  -14   22 o  358.483   9.5915  1480.50   78.752  1467.81  111.429  1493.16  111.316  356.014   13.679  359.115   13.546 -3.100769 19.25078 
1 1 1   -4  -14   23 o  228.059   7.3761  598.572   38.512  622.174   54.595  575.194   54.335  232.080   10.287  223.065   10.656 9.015671 14.81166 
1 1 1   -4  -14   24 o  233.953   10.549  633.007   56.431   0.0000   0.0000  633.007   56.431  ?   ?   233.953   10.549 0.000000 10.54892 
1 1 1   -4  -14   25 o  254.578   11.023  750.756   64.180   0.0000   0.0000  750.756   64.180  ?   ?   254.578   11.023 0.000000 11.02327 
1 1 1   -4  -14   26 o  332.144   9.1314  1274.29   69.463  1316.55   98.319  1232.17   98.152  336.384   12.773  325.250   13.191 11.13428 18.36183 
1 1 1   -4  -14   27 o  106.931   6.2733  132.003   15.310  155.908   21.938  109.305   21.377  115.953   8.3081   96.733   9.7739 19.22008 12.82785 
1 1 1   -4  -14   28 f  265.119   7.9816  811.858   48.455  825.509   68.649  798.305   68.402  266.337   11.269  261.850   11.423 4.486969 16.04572 
1 1 1   -4  -14   29 f  323.424   8.9932  1211.29   66.614  1192.72   94.221  1229.84   94.191  319.226   12.902  324.268   12.695 -5.042236 18.10051 
1 1 1   -4  -14   30 o  195.207   6.9621  440.095   31.106  403.159   44.034  476.884   43.946  185.963   10.370  202.568   9.4899 -16.60460 14.05691 
1 1 1   -4  -14   31 o  126.213   9.0618  185.736   26.045  185.736   26.045   0.0000   0.0000  126.213   9.0618  ?   ?  0.000000 9.061809 
1 1 1   -4  -14   32 o  156.516   9.3409  285.883   33.363  285.883   33.363   0.0000   0.0000  156.516   9.3409  ?   ?  0.000000 9.340919 
1 1 1   -4  -14   33 o  153.442   6.5104  272.679   22.849  279.654   32.424  265.798   32.203  154.614   9.1893  150.661   9.3704 3.952682 13.12427 
1 1 1   -4  -14   34 o  131.987   6.6981  202.420   20.200  191.619   27.382  215.317   29.922  127.561   9.4306  135.146   9.7229 -7.585022 13.54516 
1 1 1   -4  -14   35 o   24.954   11.307  -6.9170   13.943   0.0000   0.0000  -6.9170   13.943  ?   ?    24.954   11.307 0.000000 11.30724 
1 1 1   -4  -14   36 o   63.934   12.794   51.391   18.097   0.0000   0.0000   51.391   18.097  ?   ?    63.934   12.794 0.000000 12.79445 
1 1 1   -4  -14   37 o  117.356   9.0705  165.055   24.213  165.055   24.213   0.0000   0.0000  117.356   9.0705  ?   ?  0.000000 9.070548 
1 1 1   -4  -14   38 o  115.993   6.8024  158.930   18.009  158.363   26.131  159.442   24.853  113.778   10.124  114.561   9.5502 -0.7823944 13.91765 
1 1 1   -4  -14   39 o  133.861   6.8237  212.597   20.871  227.307   30.165  199.087   28.907  136.088   9.7332  127.091   10.002 8.997543 13.95633 
1 1 1   -4  -14   40 o   50.468   9.7056   32.338   10.821   47.057   16.178   20.422   14.557   59.619   12.247   39.576   13.442 20.04333 18.18459 
1 1 1   -4  -14   41 o   78.743   7.4861   75.546   13.351   86.542   19.686   66.179   18.168   81.903   10.743   70.877   11.581 11.02598 15.79692 
1 1 1   -4  -14   42 o   38.288   13.355   19.823   14.400   19.823   14.400   0.0000   0.0000   38.288   13.355  ?   ?  0.000000 13.35466 
1 1 1   -4  -14   43 o   34.203   10.587   15.623   9.1481  -1.3876   14.271   27.490   11.919   25.841   11.598   44.555   11.569 -18.71402 16.38108 
1 1 1   -4  -14   44 o   77.360   10.900   81.297   18.796   0.0000   0.0000   81.297   18.796  ?   ?    77.360   10.900 0.000000 10.90020 
1 1 1   -4  -14   45 o   33.181   12.175   15.088   12.130   0.0000   0.0000   15.088   12.130  ?   ?    33.181   12.175 0.000000 12.17542 
1 1 1   -4  -13    1 o  326.935   12.633  1230.07   94.504   0.0000   0.0000  1230.07   94.504  ?   ?   326.935   12.633 0.000000 12.63308 
1 1 1   -4  -13    2 o  192.153   6.7662  424.039   29.758  395.007   42.476  452.027   41.705  185.223   10.041  198.243   9.2018 -13.01979 13.61957 
1 1 1   -4  -13    3 o  351.928   9.4092  1422.51   75.843  1474.81  107.758  1371.17  106.765  358.004   13.152  345.139   13.520 12.86441 18.86196 
1 1 1   -4  -13    4 o  574.693   13.838  3795.84  182.304  3790.75  258.323  3800.89  257.314  573.188   19.688  573.976   19.584 -0.7872925 27.77015 
1 1 1   -4  -13    5 o  837.654   19.483  8081.98  374.119  7654.32  529.560  8508.09  528.610  812.466   28.476  857.144   26.935 -44.67847 39.19705 
1 1 1   -4  -13    6 o  491.829   12.152  2777.39  137.018  2592.92  194.180  2960.33  193.367  474.411   17.887  507.118   16.656 -32.70764 24.44070 
1 1 1   -4  -13    7 o  811.145   18.861  7569.10  350.726  7428.87  496.442  7708.84  495.563  801.614   27.054  816.735   26.503 -15.12128 37.87223 
1 1 1   -4  -13    8 o  1079.28   35.243 13516.46  870.805 13516.46  870.805   0.0000   0.0000  1079.28   35.243  ?   ?  0.000000 35.24273 
1 1 1   -4  -13    9 o  430.987   15.520  2136.08  153.086  2136.08  153.086   0.0000   0.0000  430.987   15.520  ?   ?  0.000000 15.51968 
1 1 1   -4  -13   10 o  269.554   7.9490  833.973   49.066  810.441   69.697  857.095   69.087  265.521   11.477  273.098   11.058 -7.576813 15.93772 
1 1 1   -4  -13   11 o  748.134   24.855  6453.62  425.688  6453.62  425.688   0.0000   0.0000  748.134   24.855  ?   ?  0.000000 24.85514 
1 1 1   -4  -13   12 o  966.679   22.218 10754.68  492.370 10762.23  696.676 10747.14  695.957  964.532   31.550  963.857   31.540 0.6745605 44.61110 
1 1 1   -4  -13   13 o  419.849   15.151  2027.22  145.585   0.0000   0.0000  2027.22  145.585  ?   ?   419.849   15.151 0.000000 15.15080 
1 1 1   -4  -13   14 o  852.244   28.066  8398.06  547.579   0.0000   0.0000  8398.06  547.579  ?   ?   852.244   28.066 0.000000 28.06574 
1 1 1   -4  -13   15 o  857.969   19.895  8474.27  391.310  7922.09  553.627  9025.53  553.166  826.961   29.249  883.318   27.350 -56.35699 40.04461 
1 1 1   -4  -13   16 o  586.166   14.062  3948.31  188.960  4112.44  267.499  3784.85  266.960  597.202   19.565  572.753   20.364 24.44897 28.24026 
1 1 1   -4  -13   17 o  720.183   16.908  5971.11  279.144  6175.47  395.026  5767.28  394.514  730.517   23.619  705.703   24.423 24.81396 33.97568 
1 1 1   -4  -13   18 o  527.598   12.868  3200.72  155.640  3347.53  220.334  3054.50  219.884  538.484   17.874  514.176   18.686 24.30774 25.85755 
1 1 1   -4  -13   19 o  691.240   16.331  5512.28  258.784  5704.04  366.165  5320.91  365.787  700.657   22.827  676.366   23.627 24.29120 32.85312 
1 1 1   -4  -13   20 o  325.726   12.752  1223.91   95.033  1223.91   95.033   0.0000   0.0000  325.726   12.752  ?   ?  0.000000 12.75159 
1 1 1   -4  -13   21 o  380.565   14.216  1674.60  123.802  1674.60  123.802   0.0000   0.0000  380.565   14.216  ?   ?  0.000000 14.21562 
1 1 1   -4  -13   22 o  129.677   6.2517  193.524   18.530  207.104   26.662  180.834   25.772  133.916   8.7324  125.059   9.0509 8.856804 12.57667 
1 1 1   -4  -13   23 o  233.746   10.534  631.057   56.301   0.0000   0.0000  631.057   56.301  ?   ?   233.746   10.534 0.000000 10.53397 
1 1 1   -4  -13   24 o  371.030   9.8337  1587.92   83.569  1691.55  118.341  1484.84  118.027  381.889   13.539  357.475   14.432 24.41373 19.78869 
1 1 1   -4  -13   25 o  170.209   9.3901  335.014   36.498   0.0000   0.0000  335.014   36.498  ?   ?   170.209   9.3901 0.000000 9.390066 
1 1 1   -4  -13   26 o  175.598   9.4843  356.934   38.037   0.0000   0.0000  356.934   38.037  ?   ?   175.598   9.4843 0.000000 9.484269 
1 1 1   -4  -13   27 o  244.099   7.6317  687.202   42.653  707.003   60.441  667.559   60.202  246.863   10.706  239.790   10.981 7.073257 15.33580 
1 1 1   -4  -13   28 o  218.665   7.2599  551.571   36.342  561.090   51.534  542.153   51.257  219.854   10.253  216.070   10.378 3.783432 14.58904 
1 1 1   -4  -13   29 o  160.243   9.3168  298.155   34.077  298.155   34.077   0.0000   0.0000  160.243   9.3168  ?   ?  0.000000 9.316769 
1 1 1   -4  -13   30 o  338.794   9.2904  1330.60   72.088  1358.46  102.059  1302.86  101.836  340.446   13.101  333.251   13.357 7.194427 18.70976 
1 1 1   -4  -13   31 o  145.195   6.4196  243.502   21.315  242.535   30.209  244.460   30.079  144.334   9.1776  144.927   9.0993 -0.5925446 12.92384 
1 1 1   -4  -13   32 o  127.653   9.0605  190.136   26.342  190.136   26.342   0.0000   0.0000  127.653   9.0605  ?   ?  0.000000 9.060545 
1 1 1   -4  -13   33 o  165.187   9.4779  319.049   35.740  319.049   35.740   0.0000   0.0000  165.187   9.4779  ?   ?  0.000000 9.477857 
1 1 1   -4  -13   34 o   99.152   6.2740  114.146   14.188  149.917   20.211   79.393   19.921  113.311   7.8287   81.447   10.946 31.86436 13.45769 
1 1 1   -4  -13   35 o  152.013   6.7479  268.883   23.457  244.439   32.243  296.363   34.187  143.712   9.8465  158.490   9.4523 -14.77863 13.64919 
1 1 1   -4  -13   36 o  233.348   11.156  654.212   59.503   0.0000   0.0000  654.212   59.503  ?   ?   233.348   11.156 0.000000 11.15574 
1 1 1   -4  -13   37 o  126.876   9.7613  193.453   28.173   0.0000   0.0000  193.453   28.173  ?   ?   126.876   9.7613 0.000000 9.761321 
1 1 1   -4  -13   38 o  109.025   6.4793  139.848   16.121  143.725   22.143  135.475   23.516  109.297   8.9147  105.562   9.8307 3.735748 13.27080 
1 1 1   -4  -13   39 o   50.089   9.4440   31.274   10.447   28.601   15.692   33.401   14.000   46.463   13.759   50.646   12.203 -4.182652 18.39076 
1 1 1   -4  -13   40 o   96.341   7.0028  111.035   15.361  112.799   22.390  109.467   21.112   94.730   10.486   93.688   9.9837 1.042450 14.47834 
1 1 1   -4  -13   41 o   66.305   12.338   58.669   18.063   58.669   18.063   0.0000   0.0000   66.305   12.338  ?   ?  0.000000 12.33765 
1 1 1   -4  -13   42 o   31.599   10.438   12.624   8.7843  -4.9117   13.586   25.221   11.515   24.210   11.045   43.244   11.440 -19.03386 15.90177 
1 1 1   -4  -13   44 o   31.906   10.598   13.523   9.0518   8.9649   14.051   16.757   11.835   30.341   12.504   34.904   12.111 -4.563780 17.40772 
1 1 1   -4  -13   45 f   22.881   9.7843   2.3021   9.1114   3.3964   13.375   1.3546   12.446   26.786   11.655   25.150   11.084 1.635660 16.08417 
1 1 1   -4  -12    1 o  371.684   13.827  1590.67  117.608   0.0000   0.0000  1590.67  117.608  ?   ?   371.684   13.827 0.000000 13.82681 
1 1 1   -4  -12    2 o  426.901   15.352  2099.71  150.002   0.0000   0.0000  2099.71  150.002  ?   ?   426.901   15.352 0.000000 15.35250 
1 1 1   -4  -12    3 o  365.831   9.6761  1537.42   81.077  1563.45  115.164  1511.84  114.163  368.516   13.656  362.361   13.768 6.155273 19.39171 
1 1 1   -4  -12    4 o  602.014   14.400  4167.89  198.739  4274.50  281.575  4062.06  280.546  608.362   20.218  592.933   20.671 15.42914 28.91466 
1 1 1   -4  -12    5 o  441.143   11.173  2236.25  112.897  1995.79  160.063  2474.30  159.261  416.056   16.817  463.589   15.005 -47.53348 22.53799 
1 1 1   -4  -12    6 o  337.425   9.1414  1307.51   70.646  1363.54  100.316  1252.37   99.507  344.285   12.732  329.888   13.184 14.39767 18.32862 
1 1 1   -4  -12    7 o  242.585   7.5042  675.632   41.682  715.875   59.288  636.303   58.611  249.531   10.387  235.191   10.900 14.34061 15.05694 
1 1 1   -4  -12    8 o  865.943   20.054  8631.45  398.100  8463.59  563.396  8798.83  562.600  855.102   28.782  872.066   28.179 -16.96411 40.27939 
1 1 1   -4  -12    9 o  387.871   14.340  1730.01  127.289  1730.01  127.289   0.0000   0.0000  387.871   14.340  ?   ?  0.000000 14.34017 
1 1 1   -4  -12   10 o  861.418   28.353  8570.20  559.138  8570.20  559.138   0.0000   0.0000  861.418   28.353  ?   ?  0.000000 28.35295 
1 1 1   -4  -12   11 o  466.034   11.607  2492.04  124.009  2413.44  175.707  2570.04  175.046  458.064   16.761  472.766   16.175 -14.70221 23.29292 
1 1 1   -4  -12   12 o  402.144   10.381  1856.46   95.624  1657.57  135.492  2053.85  134.976  379.599   15.603  422.751   13.947 -43.15256 20.92771 
1 1 1   -4  -12   13 o  339.748   9.1937  1324.96   71.540  1240.77  101.450  1408.24  100.898  328.488   13.501  350.057   12.594 -21.56995 18.46271 
1 1 1   -4  -12   14 o  315.677   12.367  1145.55   89.322   0.0000   0.0000  1145.55   89.322  ?   ?   315.677   12.367 0.000000 12.36687 
1 1 1   -4  -12   15 o  695.068   23.230  5573.57  369.622   0.0000   0.0000  5573.57  369.622  ?   ?   695.068   23.230 0.000000 23.22962 
1 1 1   -4  -12   16 o  837.730   19.448  8079.15  373.485  7785.88  528.408  8371.93  527.967  819.970   28.152  850.615   27.110 -30.64557 39.08340 
1 1 1   -4  -12   17 o  433.793   10.993  2161.84  109.233  2213.86  154.694  2110.12  154.264  438.506   15.413  428.054   15.747 10.45239 22.03461 
1 1 1   -4  -12   18 o  709.062   16.677  5789.60  271.080  6004.62  383.595  5575.10  383.135  720.171   23.265  693.645   24.131 26.52618 33.51989 
1 1 1   -4  -12   19 o  385.219   10.058  1705.74   88.745  1834.57  125.777  1578.02  125.234  399.027   13.771  369.887   14.799 29.14038 20.21479 
1 1 1   -4  -12   20 o  650.541   15.474  4882.06  230.774  4967.70  326.523  4796.60  326.204  653.811   21.816  642.290   22.188 11.52136 31.11623 
1 1 1   -4  -12   21 o  198.089   6.9387  451.038   31.461  443.307   44.481  458.776   44.504  196.093   9.9272  199.512   9.7599 -3.419388 13.92145 
1 1 1   -4  -12   23 o  136.082   6.3208  213.116   19.664  211.812   27.967  214.390   27.655  135.376   9.0640  136.221   8.9046 -0.8444672 12.70622 
1 1 1   -4  -12   24 o  313.402   8.7736  1131.44   62.972  1126.08   89.133  1136.79   88.980  311.865   12.493  313.367   12.411 -1.501953 17.60942 
1 1 1   -4  -12   25 o  134.693   6.3121  208.920   19.436  198.832   27.640  218.787   27.336  131.036   9.2610  137.562   8.7130 -6.525894 12.71549 
1 1 1   -4  -12   26 o  311.284   12.436  1124.88   88.568   0.0000   0.0000  1124.88   88.568  ?   ?   311.284   12.436 0.000000 12.43646 
1 1 1   -4  -12   27 o  327.912   12.890  1251.49   96.710   0.0000   0.0000  1251.49   96.710  ?   ?   327.912   12.890 0.000000 12.89021 
1 1 1   -4  -12   28 o   79.000   6.4387   72.290   11.560   67.395   16.623   76.874   16.086   75.720   9.8062   81.132   8.7891 -5.412041 13.16855 
1 1 1   -4  -12   29 o  202.504   7.0304  473.078   32.588  495.526   46.201  450.853   45.972  206.645   9.7806  196.979   10.216 9.666931 14.14273 
1 1 1   -4  -12   30 o  205.546   7.0853  487.666   33.336  473.873   47.232  501.358   47.058  201.849   10.241  207.728   9.9105 -5.879471 14.25094 
1 1 1   -4  -12   31 o  379.633   10.084  1675.23   87.682  1623.67  124.119  1726.58  123.883  370.912   14.626  382.861   14.139 -11.94888 20.34271 
1 1 1   -4  -12   32 o  182.408   6.8042  384.578   28.403  381.089   40.287  388.026   40.050  180.786   9.7568  182.475   9.6079 -1.689087 13.69334 
1 1 1   -4  -12   33 o   61.233   10.224   44.869   13.846   44.869   13.846   0.0000   0.0000   61.233   10.224  ?   ?  0.000000 10.22388 
1 1 1   -4  -12   34 o  135.576   9.1378  215.353   28.235  215.353   28.235   0.0000   0.0000  135.576   9.1378  ?   ?  0.000000 9.137841 
1 1 1   -4  -12   35 o  100.760   6.2504  118.031   14.367  135.606   20.467  100.959   20.172  107.453   8.3747   92.227   9.6851 15.22546 12.80378 
1 1 1   -4  -12   36 o  187.512   7.0910  410.548   30.427  388.514   42.531  433.647   43.547  180.566   10.318  191.027   9.9786 -10.46071 14.35365 
1 1 1   -4  -12   37 o   25.973   11.314  -1.1064   12.634   0.0000   0.0000  -1.1064   12.634  ?   ?    25.973   11.314 0.000000 11.31400 
1 1 1   -4  -12   38 o   35.299   12.307   14.353   12.228   0.0000   0.0000   14.353   12.228  ?   ?    35.299   12.307 0.000000 12.30701 
1 1 1   -4  -12   39 o  128.703   6.4998  195.297   19.115  195.937   26.640  194.617   27.444  127.166   9.2004  126.484   9.5351 0.6813965 13.25008 
1 1 1   -4  -12   40 o   53.530   13.417   38.541   16.430   38.541   16.430   0.0000   0.0000   53.530   13.417  ?   ?  0.000000 13.41674 
1 1 1   -4  -12   41 o   52.659   9.0688   34.845   10.553   21.101   15.799   45.917   14.180   40.068   13.988   59.640   10.767 -19.57255 17.65170 
1 1 1   -4  -12   42 f   55.225   11.950   41.034   14.689   0.0000   0.0000   41.034   14.689  ?   ?    55.225   11.950 0.000000 11.95039 
1 1 1   -4  -12   43 o   37.314   10.492   18.529   9.3471   3.6436   14.422   29.309   12.274   28.448   12.240   46.366   11.582 -17.91846 16.85084 
1 1 1   -4  -12   44 o   28.805   12.343   5.1541   14.556   5.1541   14.556   0.0000   0.0000   28.805   12.343  ?   ?  0.000000 12.34313 
1 1 1   -4  -12   45 o   27.694   9.5398   9.6812   7.3377   12.051   9.3172   5.8113   11.907   30.452   10.733   27.190   11.383 3.262030 15.64530 
1 1 1   -4  -11    1 o   84.341   5.6783   81.944   10.915   73.304   15.772   89.886   15.121   79.439   8.8085   88.195   7.5514 -8.755768 11.60229 
1 1 1   -4  -11    2 o  160.769   8.9156  297.532   32.730   0.0000   0.0000  297.532   32.730  ?   ?   160.769   8.9156 0.000000 8.915608 
1 1 1   -4  -11    3 o  108.324   8.1933  135.410   20.195   0.0000   0.0000  135.410   20.195  ?   ?   108.324   8.1933 0.000000 8.193347 
1 1 1   -4  -11    4 o  327.611   8.9577  1232.78   67.212  1336.63   95.579  1131.19   94.533  340.843   12.252  313.421   13.186 27.42148 17.99997 
1 1 1   -4  -11    5 o  282.364   8.1914  915.636   52.967  833.229   75.268  996.481   74.551  269.015   12.237  294.351   11.068 -25.33557 16.49971 
1 1 1   -4  -11    6 o  388.222   10.140  1731.51   90.166  1510.58  127.874  1949.96  127.157  362.024   15.443  411.651   13.493 -49.62643 20.50744 
1 1 1   -4  -11    7 o  478.503   11.899  2629.71  130.524  2361.75  184.943  2895.61  184.236  452.556   17.862  501.450   16.048 -48.89325 24.01166 
1 1 1   -4  -11    8 o  1011.25   23.301 11799.85  540.162 10978.50  764.278 12619.60  763.531  971.058   34.387  1042.26   31.994 -71.20599 46.96864 
1 1 1   -4  -11    9 o  1066.41   24.541 13117.22  599.964 11373.53  848.805 14858.21  848.150  988.201   37.536  1131.78   32.724 -143.5746 49.79822 
1 1 1   -4  -11   10 o  622.598   21.076  4465.74  300.384  4465.74  300.384   0.0000   0.0000  622.598   21.076  ?   ?  0.000000 21.07638 
1 1 1   -4  -11   11 o  598.381   20.347  4122.40  278.699  4122.40  278.699   0.0000   0.0000  598.381   20.347  ?   ?  0.000000 20.34653 
1 1 1   -4  -11   12 o  852.851   19.758  8361.92  386.283  7966.09  546.609  8756.81  545.965  830.556   28.752  871.146   27.372 -40.59015 39.69776 
1 1 1   -4  -11   13 o  671.190   15.860  5173.88  244.038  4874.55  345.418  5472.18  344.826  650.347   23.206  689.317   21.849 -38.96954 31.87297 
1 1 1   -4  -11   14 o  522.633   12.735  3135.12  152.580  3293.63  216.148  2977.69  215.415  535.058   17.646  508.623   18.506 26.43509 25.57036 
1 1 1   -4  -11   15 o  491.334   17.174  2778.00  193.141   0.0000   0.0000  2778.00  193.141  ?   ?   491.334   17.174 0.000000 17.17385 
1 1 1   -4  -11   16 o  103.767   8.7969  124.407   20.729   0.0000   0.0000  124.407   20.729  ?   ?   103.767   8.7969 0.000000 8.796947 
1 1 1   -4  -11   17 o  566.752   13.659  3690.22  177.469  3852.02  251.257  3529.14  250.702  578.118   18.984  553.196   19.801 24.92181 27.43113 
1 1 1   -4  -11   18 o  524.315   12.795  3158.71  153.788  3309.74  217.745  3008.38  217.236  535.812   17.752  510.665   18.588 25.14734 25.70239 
1 1 1   -4  -11   19 o  614.809   20.926  4373.22  294.503  4373.22  294.503   0.0000   0.0000  614.809   20.926  ?   ?  0.000000 20.92588 
1 1 1   -4  -11   20 f  630.623   15.040  4583.24  217.430  4676.10  307.681  4490.61  307.303  634.950   21.167  622.070   21.582 12.87964 30.22970 
1 1 1   -4  -11   21 f  343.763   13.186  1363.59  103.720   0.0000   0.0000  1363.59  103.720  ?   ?   343.763   13.186 0.000000 13.18593 
1 1 1   -4  -11   22 o  139.160   8.9285  223.530   28.333  223.530   28.333   0.0000   0.0000  139.160   8.9285  ?   ?  0.000000 8.928516 
1 1 1   -4  -11   23 o  289.675   11.880  969.339   78.725  969.339   78.725   0.0000   0.0000  289.675   11.880  ?   ?  0.000000 11.88025 
1 1 1   -4  -11   24 o  356.255   9.5520  1462.60   77.940  1511.21  110.326  1414.17  110.124  361.215   13.346  349.289   13.780 11.92584 19.18360 
1 1 1   -4  -11   25 o  187.376   6.8107  404.057   29.206  397.307   41.394  410.750   41.215  185.406   9.7734  188.558   9.5661 -3.151413 13.67591 
1 1 1   -4  -11   26 f  305.269   8.6438  1074.42   60.429  1051.84   85.597  1096.86   85.324  301.104   12.427  307.580   12.125 -6.475800 17.36204 
1 1 1   -4  -11   27 o  269.852   11.419  844.756   70.478   0.0000   0.0000  844.756   70.478  ?   ?   269.852   11.419 0.000000 11.41860 
1 1 1   -4  -11   28 o  173.900   9.4457  350.436   37.515   0.0000   0.0000  350.436   37.515  ?   ?   173.900   9.4457 0.000000 9.445732 
1 1 1   -4  -11   29 o  102.998   8.8589  123.446   20.714  123.446   20.714   0.0000   0.0000  102.998   8.8589  ?   ?  0.000000 8.858950 
1 1 1   -4  -11   30 o  183.887   6.7948  390.107   28.594  400.383   40.544  379.937   40.334  185.717   9.5551  180.849   9.7650 4.867279 13.66218 
1 1 1   -4  -11   31 f  217.880   7.2576  548.309   36.200  551.681   51.335  544.973   51.055  217.709   10.315  216.377   10.322 1.332748 14.59294 
1 1 1   -4  -11   32 o  239.372   7.5921  662.889   41.609  670.124   59.002  655.731   58.687  239.565   10.771  236.948   10.833 2.616623 15.27623 
1 1 1   -4  -11   33 o  127.904   6.3137  189.185   18.455  180.473   26.221  197.738   25.981  124.279   9.2701  130.249   8.7519 -5.969856 12.74877 
1 1 1   -4  -11   34 o   85.197   9.1907   85.529   17.667   85.529   17.667   0.0000   0.0000   85.197   9.1907  ?   ?  0.000000 9.190742 
1 1 1   -4  -11   35 o   16.772   7.7820  -6.0970   7.1567  -6.0970   7.1567   0.0000   0.0000   16.772   7.7820  ?   ?  0.000000 7.782034 
1 1 1   -4  -11   36 o  104.097   6.2617  126.203   14.874  127.846   21.197  124.611   20.875  103.917   8.9863  102.592   8.9660 1.324883 12.69415 
1 1 1   -4  -11   37 o  116.256   6.7799  158.263   17.991  150.655   24.264  167.553   26.811  112.275   9.5168  118.203   9.9878 -5.927528 13.79586 
1 1 1   -4  -11   38 o   43.623   12.566   24.154   13.249   0.0000   0.0000   24.154   13.249  ?   ?    43.623   12.566 0.000000 12.56632 
1 1 1   -4  -11   39 o   94.313   9.7124  108.540   20.699   0.0000   0.0000  108.540   20.699  ?   ?    94.313   9.7124 0.000000 9.712379 
1 1 1   -4  -11   40 o   37.757   8.9041   17.888   7.5809   10.376   10.729   25.378   10.713   31.029   11.440   44.491   10.646 -13.46224 15.62717 
1 1 1   -4  -11   41 o   64.135   8.1601   50.431   11.726   61.486   17.618   41.639   15.712   68.831   11.576   55.797   12.584 13.03421 17.09855 
1 1 1   -4  -11   42 o   74.085   7.5635   66.934   12.665   66.339   18.914   67.418   17.054   70.646   12.115   72.373   10.592 -1.726730 16.09218 
1 1 1   -4  -11   43 o   82.935   7.1056   83.596   13.379   89.981   19.504   77.921   18.388   83.469   10.419   77.440   10.639 6.029434 14.89106 
1 1 1   -4  -11   44 o   74.813   7.3823   69.105   12.496   63.288   16.527   76.871   19.095   68.892   10.821   75.477   11.390 -6.584961 15.71046 
1 1 1   -4  -11   45 o   27.677   10.596   8.6220   9.3938   8.6220   9.3938   0.0000   0.0000   27.677   10.596  ?   ?  0.000000 10.59584 
1 1 1   -4  -10    1 o  606.242   14.546  4223.53  202.159  3996.71  286.578  4448.20  285.217  588.503   21.277  621.123   20.057 -32.62006 29.24039 
1 1 1   -4  -10    2 o  372.610   9.7881  1594.45   83.536  1744.16  118.775  1447.91  117.510  389.413   13.325  354.644   14.484 34.76935 19.68103 
1 1 1   -4  -10    3 o  290.569   11.725  971.195   77.938   0.0000   0.0000  971.195   77.938  ?   ?   290.569   11.725 0.000000 11.72453 
1 1 1   -4  -10    4 o  454.208   16.127  2377.02  167.651   0.0000   0.0000  2377.02  167.651  ?   ?   454.208   16.127 0.000000 16.12653 
1 1 1   -4  -10    5 o  757.292   17.792  6606.71  308.883  6008.55  437.358  7201.95  436.296  719.507   26.561  788.642   24.161 -69.13495 35.90617 
1 1 1   -4  -10    6 o  549.218   13.352  3467.49  168.107  3153.79  238.136  3779.10  237.343  522.491   19.918  572.391   18.111 -49.89984 26.92055 
1 1 1   -4  -10    7 f  641.803   15.241  4738.60  224.238  4835.95  317.565  4641.80  316.676  646.867   21.445  633.638   21.834 13.22803 30.60355 
1 1 1   -4  -10    8 o  635.092   15.097  4637.96  219.804  4702.39  311.254  4573.85  310.449  638.133   21.307  629.287   21.552 8.845703 30.30592 
1 1 1   -4  -10    9 o  728.112   17.106  6097.88  285.527  5668.79  404.144  6525.51  403.449  700.155   25.220  751.704   23.441 -51.54907 34.43175 
1 1 1   -4  -10   10 o  1235.22   28.261 17627.94  800.270 16289.84  1132.08 18964.49  1131.43  1181.16   41.875  1276.23   38.717 -95.07178 57.03114 
1 1 1   -4  -10   11 o  710.800   23.731  5825.20  386.151  5825.20  386.151   0.0000   0.0000  710.800   23.731  ?   ?  0.000000 23.73124 
1 1 1   -4  -10   12 o  898.091   29.482  9316.57  606.165  9316.57  606.165   0.0000   0.0000  898.091   29.482  ?   ?  0.000000 29.48225 
1 1 1   -4  -10   13 o  1071.66   24.513 13223.67  602.227 13387.26  852.020 13060.34  851.336  1075.32   34.608  1061.97   35.017 13.35034 49.23360 
1 1 1   -4  -10   14 o  745.856   17.425  6391.84  297.942  6470.01  421.683  6313.92  421.026  749.113   24.588  739.964   24.855 9.148743 34.96226 
1 1 1   -4  -10   15 o  505.401   12.395  2931.70  143.614  2958.11  203.414  2905.44  202.789  507.035   17.527  502.484   17.632 4.551636 24.86084 
1 1 1   -4  -10   16 o  549.640   18.873  3478.78  237.453   0.0000   0.0000  3478.78  237.453  ?   ?   549.640   18.873 0.000000 18.87318 
1 1 1   -4  -10   17 o  724.599   24.149  6064.35  400.571   0.0000   0.0000  6064.35  400.571  ?   ?   724.599   24.149 0.000000 24.14851 
1 1 1   -4  -10   18 f  791.417   26.279  7253.73  476.121  7253.73  476.121   0.0000   0.0000  791.417   26.279  ?   ?  0.000000 26.27939 
1 1 1   -4  -10   19 o  503.462   12.381  2912.88  142.895  2948.58  202.314  2877.33  201.854  505.595   17.481  499.410   17.659 6.184937 24.84830 
1 1 1   -4  -10   20 o  421.379   15.259  2048.18  147.155   0.0000   0.0000  2048.18  147.155  ?   ?   421.379   15.259 0.000000 15.25879 
1 1 1   -4  -10   21 o  418.395   10.716  2014.16  102.702  2001.59  145.411  2026.66  145.074  416.275   15.264  418.905   15.132 -2.629486 21.49287 
1 1 1   -4  -10   22 o  204.299   7.0266  479.778   32.860  517.971   46.679  442.260   46.265  212.028   9.6287  195.803   10.344 16.22498 14.13162 
1 1 1   -4  -10   23 o  108.976   6.2268  136.780   15.491  130.076   22.118  143.235   21.703  105.951   9.1974  111.294   8.5725 -5.342468 12.57296 
1 1 1   -4  -10   24 o   97.742   9.0389  110.864   20.024  110.864   20.024   0.0000   0.0000   97.742   9.0389  ?   ?  0.000000 9.038870 
1 1 1   -4  -10   25 o  302.560   12.228  1059.66   84.638  1059.66   84.638   0.0000   0.0000  302.560   12.228  ?   ?  0.000000 12.22781 
1 1 1   -4  -10   26 o  208.625   7.1006  501.064   33.910  511.358   48.126  490.914   47.787  210.312   10.011  206.031   10.149 4.281143 14.25529 
1 1 1   -4  -10   27 o  311.356   8.7524  1118.44   62.410  1123.94   88.381  1112.98   88.141  311.102   12.417  309.570   12.445 1.531250 17.58054 
1 1 1   -4  -10   28 o  164.677   9.2911  314.132   34.933   0.0000   0.0000  314.132   34.933  ?   ?   164.677   9.2911 0.000000 9.291080 
1 1 1   -4  -10   29 o  142.986   9.0065  237.098   29.372   0.0000   0.0000  237.098   29.372  ?   ?   142.986   9.0065 0.000000 9.006465 
1 1 1   -4  -10   30 o  207.022   7.0919  494.464   33.608  498.765   47.678  490.216   47.380  207.242   10.066  205.447   10.091 1.794403 14.25277 
1 1 1   -4  -10   31 o  224.397   7.3550  581.513   37.784  579.846   53.582  583.162   53.289  223.213   10.501  223.880   10.411 -0.6673126 14.78735 
1 1 1   -4  -10   32 o  178.199   6.7543  366.771   27.542  337.765   39.084  395.382   38.818  170.201   10.062  184.436   9.2100 -14.23576 13.64064 
1 1 1   -4  -10   33 o   45.575   8.0173   24.733   8.0706   13.058   11.432   36.331   11.395   34.771   11.910   55.198   9.3376 -20.42781 15.13410 
1 1 1   -4  -10   34 o  206.152   7.1198  492.376   33.597  502.564   47.767  482.401   47.264  207.172   10.088  202.920   10.193 4.252563 14.34088 
1 1 1   -4  -10   35 o   88.988   9.0755   93.423   18.255   93.423   18.255   0.0000   0.0000   88.988   9.0755  ?   ?  0.000000 9.075468 
1 1 1   -4  -10   36 o   76.346   9.3324   69.486   15.994   69.486   15.994   0.0000   0.0000   76.346   9.3324  ?   ?  0.000000 9.332374 
1 1 1   -4  -10   37 o   83.148   6.4397   80.946   12.179   77.760   17.758   83.775   16.735   80.374   9.8433   83.838   8.8403 -3.464081 13.23031 
1 1 1   -4  -10   38 o   30.574   9.3289   11.244   7.1350   14.370   8.9663   5.8471   11.781   34.348   10.453   29.024   11.637 5.324152 15.64259 
1 1 1   -4  -10   40 o   92.402   9.6892  104.931   20.219   0.0000   0.0000  104.931   20.219  ?   ?    92.402   9.6892 0.000000 9.689215 
1 1 1   -4  -10   41 o   22.273   9.8415  -1.5776   9.8712   0.0000   0.0000  -1.5776   9.8712  ?   ?    22.273   9.8415 0.000000 9.841502 
1 1 1   -4  -10   42 o   38.030   10.204   18.806   9.0802   19.625   13.445   18.120   12.312   38.584   12.918   37.272   12.359 1.311119 17.87816 
1 1 1   -4  -10   43 o   37.469   9.8544   18.315   8.5759   12.573   10.989   27.262   13.716   32.245   11.624   44.390   12.785 -12.14513 17.27981 
1 1 1   -4  -10   44 o   65.522   7.4338   53.031   10.969   48.086   14.899   58.884   16.209   59.697   11.300   66.419   11.032 -6.721516 15.79282 
1 1 1   -4  -10   45 o   47.077   8.8604   28.792   9.2114   35.704   11.768   17.856   14.802   51.539   10.320   36.047   13.410 15.49139 16.92120 
1 1 1   -4   -9    1 o  366.944   9.7512  1545.94   81.954  1514.89  116.641  1576.22  115.175  362.909   14.047  370.234   13.593 -7.324463 19.54699 
1 1 1   -4   -9    2 o  879.564   20.320  8906.92  409.716  9247.34  580.118  8568.12  578.737  893.911   28.345  860.111   29.395 33.79913 40.83456 
1 1 1   -4   -9    3 o  1027.69   23.660 12184.67  557.418 11725.33  788.945 12642.53  787.674  1003.99   34.329  1043.14   32.980 -39.15454 47.60404 
1 1 1   -4   -9    4 o  537.533   18.531  3330.47  228.015   0.0000   0.0000  3330.47  228.015  ?   ?   537.533   18.531 0.000000 18.53141 
1 1 1   -4   -9    5 o   56.890   8.2530   37.907   10.450   0.0000   0.0000   37.907   10.450  ?   ?    56.890   8.2530 0.000000 8.253046 
1 1 1   -4   -9    6 o  442.825   11.187  2253.52  113.478  2198.17  160.990  2308.17  159.980  436.741   16.107  447.621   15.614 -10.88083 22.43317 
1 1 1   -4   -9    7 o  280.211   8.1551  901.716   52.330  852.361   74.415  950.001   73.604  272.121   11.958  287.384   11.194 -15.26315 16.37960 
1 1 1   -4   -9    8 o  401.896   10.417  1855.72   95.898  1587.40  135.996  2121.09  135.247  371.067   16.025  429.331   13.759 -58.26364 21.12162 
1 1 1   -4   -9    9 o   58.992   5.8592   40.301   7.8191   44.024   11.189   36.748   10.931   61.412   8.1486   55.915   8.8200 5.496700 12.00801 
1 1 1   -4   -9   10 o  807.300   18.777  7499.67  347.499  7480.87  491.799  7518.42  491.078  804.246   26.712  806.293   26.604 -2.046753 37.70028 
1 1 1   -4   -9   11 o  440.237   11.098  2225.40  111.915  2361.61  158.614  2090.35  157.933  453.168   15.290  426.228   16.193 26.93927 22.27082 
1 1 1   -4   -9   12 o  488.093   17.132  2740.38  191.393  2740.38  191.393   0.0000   0.0000  488.093   17.132  ?   ?  0.000000 17.13155 
1 1 1   -4   -9   13 o  789.229   26.110  7183.43  471.746  7183.43  471.746   0.0000   0.0000  789.229   26.110  ?   ?  0.000000 26.10989 
1 1 1   -4   -9   14 o  961.387   22.102 10633.56  487.108 10582.84  689.201 10684.19  688.550  956.767   31.465  961.390   31.283 -4.622681 44.37024 
1 1 1   -4   -9   15 o  288.714   8.2731  956.766   54.700  986.164   77.629  927.775   77.090  292.929   11.583  284.092   11.863 8.837250 16.57996 
1 1 1   -4   -9   16 o  387.993   10.096  1728.28   89.722  1752.81  127.246  1704.02  126.529  390.432   14.241  384.942   14.363 5.490692 20.22629 
1 1 1   -4   -9   18 o  1004.36   32.951 11730.55  757.649   0.0000   0.0000 11730.55  757.649  ?   ?   1004.36   32.951 0.000000 32.95107 
1 1 1   -4   -9   19 o  1175.80   26.970 16023.38  726.953 16262.98  1028.32 15784.00  1027.82  1177.50   38.145  1159.61   38.718 17.88586 54.35199 
1 1 1   -4   -9   20 o  364.482   9.6719  1526.61   80.743  1587.03  114.411  1466.67  113.965  371.190   13.468  356.752   13.962 14.43756 19.39880 
1 1 1   -4   -9   21 o  378.425   9.9467  1646.71   86.214  1581.12  122.113  1711.89  121.738  370.152   14.418  385.284   13.805 -15.13181 19.96193 
1 1 1   -4   -9   22 o  115.648   6.2195  153.931   16.428  174.405   23.535  134.475   22.943  122.930   8.4020  107.761   9.3805 15.16910 12.59315 
1 1 1   -4   -9   23 o  507.888   12.518  2974.48  145.746  3015.30  206.325  2933.82  205.906  509.550   17.690  502.530   17.902 7.019165 25.16775 
1 1 1   -4   -9   24 o  379.461   9.9962  1659.10   86.881  1573.31  123.025  1744.46  122.712  368.422   14.595  388.195   13.811 -19.77313 20.09395 
1 1 1   -4   -9   25 o  658.389   22.631  5108.41  341.072  5108.41  341.072   0.0000   0.0000  658.389   22.631  ?   ?  0.000000 22.63132 
1 1 1   -4   -9   26 o  302.148   12.217  1057.53   84.448  1057.53   84.448   0.0000   0.0000  302.148   12.217  ?   ?  0.000000 12.21705 
1 1 1   -4   -9   27 o  373.285   9.8991  1609.46   84.636  1596.46  119.836  1622.41  119.550  370.305   14.143  373.368   13.992 -3.062439 19.89451 
1 1 1   -4   -9   28 o   39.923   8.2635   19.046   7.3135   31.472   10.047   5.0382   10.667   51.524   8.8229   28.177   11.146 23.34710 14.21551 
1 1 1   -4   -9   29 o  126.757   6.2353  185.275   18.063  186.068   25.660  184.497   25.431  126.638   8.8954  126.107   8.8532 0.5311432 12.55015 
1 1 1   -4   -9   30 o   79.218   8.9722   73.431   16.007   0.0000   0.0000   73.431   16.007  ?   ?    79.218   8.9722 0.000000 8.972228 
1 1 1   -4   -9   31 o  364.169   9.7747  1537.84   81.529  1500.25  115.509  1575.15  115.090  357.456   14.124  366.526   13.722 -9.070343 19.69169 
1 1 1   -4   -9   32 o   70.942   6.5889   58.505   10.593   66.712   15.105   50.563   14.860   75.392   8.9119   65.211   10.280 10.18111 13.60527 
1 1 1   -4   -9   33 o  159.102   6.5500  292.482   23.839  291.053   33.925  293.876   33.506  158.045   9.4061  158.857   9.2404 -0.8121490 13.18556 
1 1 1   -4   -9   34 o   81.597   9.2367   78.428   16.974   78.428   16.974   0.0000   0.0000   81.597   9.2367  ?   ?  0.000000 9.236654 
1 1 1   -4   -9   35 o   83.880   6.3316   81.815   12.085   76.838   17.265   86.596   16.922   80.538   9.5361   85.775   8.7272 -5.237709 12.92674 
1 1 1   -4   -9   36 f   72.771   10.024   63.487   16.279   63.487   16.279   0.0000   0.0000   72.771   10.024  ?   ?  0.000000 10.02403 
1 1 1   -4   -9   37 f  145.417   9.3789  250.990   31.099  250.990   31.099   0.0000   0.0000  145.417   9.3789  ?   ?  0.000000 9.378937 
1 1 1   -4   -9   38 o   37.053   10.851   16.924   9.8063   16.924   9.8063   0.0000   0.0000   37.053   10.851  ?   ?  0.000000 10.85146 
1 1 1   -4   -9   39 o   58.832   7.2741   41.356   9.6017   47.141   12.799   33.909   14.521   62.134   9.2686   51.353   12.463 10.78040 15.53154 
1 1 1   -4   -9   41 o   44.568   12.331   26.278   13.024   0.0000   0.0000   26.278   13.024  ?   ?    44.568   12.331 0.000000 12.33093 
1 1 1   -4   -9   42 f   43.120   8.4079   23.295   8.0125   24.681   9.8766   20.628   13.704   43.715   10.064   39.493   13.037 4.222492 16.46927 
1 1 1   -4   -9   43 o  130.128   6.7254  203.173   19.995  185.553   28.165  221.074   28.390  120.834   10.265  133.017   9.3700 -12.18328 13.89827 
1 1 1   -4   -9   44 o  104.713   6.9246  133.174   16.529  132.312   22.987  134.096   23.784  101.346   10.025  101.673   10.348 -0.3271484 14.40822 
1 1 1   -4   -9   45 o   32.793   12.116   13.750   12.045   0.0000   0.0000   13.750   12.045  ?   ?    32.793   12.116 0.000000 12.11568 
1 1 1   -4   -9   46 o   28.513   10.025   10.143   8.1243   2.9234   10.298   22.046   13.222   24.469   10.431   39.073   12.801 -14.60362 16.51254 
1 1 1   -4   -8    1 o  426.501   10.934  2088.60  106.822  1973.43  151.860  2201.40  150.290  414.152   16.025  437.550   15.005 -23.39819 21.95379 
1 1 1   -4   -8    2 o  254.921   7.7750  745.979   45.383  751.094   64.792  741.052   63.588  255.598   11.084  253.890   10.951 1.708313 15.58136 
1 1 1   -4   -8    3 o  286.183   8.3134  940.203   54.483  833.696   77.654  1043.46   76.461  269.184   12.619  301.332   11.088 -32.14737 16.79810 
1 1 1   -4   -8    4 o  597.785   14.380  4105.33  197.058  3758.43  279.264  4449.37  278.105  570.791   21.380  621.426   19.546 -50.63550 28.96814 
1 1 1   -4   -8    5 o  546.807   18.810  3446.32  235.432   0.0000   0.0000  3446.32  235.432  ?   ?   546.807   18.810 0.000000 18.80955 
1 1 1   -4   -8    6 o  589.576   20.087  4012.40  271.090   0.0000   0.0000  4012.40  271.090  ?   ?   589.576   20.087 0.000000 20.08670 
1 1 1   -4   -8    7 o  296.177   8.4272  1007.41   57.160  987.280   81.294  1027.09   80.385  292.898   12.134  298.790   11.759 -5.892456 16.89646 
1 1 1   -4   -8    8 o  591.745   14.192  4026.39  192.521  4117.52  272.778  3935.93  271.758  597.156   19.954  583.741   20.339 13.41455 28.49275 
1 1 1   -4   -8    9 o  341.606   9.2479  1340.22   72.355  1271.97  102.710  1407.45  101.944  332.410   13.507  349.773   12.735 -17.36322 18.56367 
1 1 1   -4   -8   10 o  590.051   14.140  4000.54  191.267  4154.83  270.964  3847.32  270.022  600.306   19.716  577.514   20.428 22.79169 28.39076 
1 1 1   -4   -8   11 o  307.897   8.6205  1088.28   60.786  1091.51   86.308  1085.11   85.626  308.114   12.243  307.214   12.182 0.9006958 17.27169 
1 1 1   -4   -8   12 o  561.034   13.559  3613.36  174.383  3483.06  246.986  3742.88  246.245  550.019   19.620  570.283   18.861 -20.26447 27.21555 
1 1 1   -4   -8   13 o  467.366   16.553  2511.94  177.075  2511.94  177.075   0.0000   0.0000  467.366   16.553  ?   ?  0.000000 16.55340 
1 1 1   -4   -8   14 o  380.895   14.145  1667.68  123.298  1667.68  123.298   0.0000   0.0000  380.895   14.145  ?   ?  0.000000 14.14510 
1 1 1   -4   -8   15 o  230.114   7.3281  607.824   38.608  549.238   54.820  665.482   54.383  218.522   10.978  240.659   9.8784 -22.13742 14.76843 
1 1 1   -4   -8   16 o  182.651   9.5044  383.728   39.660  383.728   39.660   0.0000   0.0000  182.651   9.5044  ?   ?  0.000000 9.504365 
1 1 1   -4   -8   17 o  210.436   7.0727  508.405   34.071  508.101   48.690  508.697   47.693  210.194   10.134  210.332   9.9192 -0.1381683 14.18084 
1 1 1   -4   -8   18 o  451.977   16.073  2351.52  166.270   0.0000   0.0000  2351.52  166.270  ?   ?   451.977   16.073 0.000000 16.07278 
1 1 1   -4   -8   19 o  221.818   10.239  566.013   51.927   0.0000   0.0000  566.013   51.927  ?   ?   221.818   10.239 0.000000 10.23928 
1 1 1   -4   -8   20 o  164.381   6.5545  310.455   24.650  319.120   35.209  302.125   34.522  166.470   9.2626  161.956   9.3379 4.513626 13.15265 
1 1 1   -4   -8   21 o  342.982   9.2804  1352.11   72.901  1408.71  103.423  1296.21  102.776  349.645   12.925  335.307   13.398 14.33762 18.61604 
1 1 1   -4   -8   22 o  710.575   16.783  5835.81  273.387  5873.76  386.906  5797.96  386.349  709.530   23.821  704.868   23.944 4.662109 33.77506 
1 1 1   -4   -8   23 o   59.828   6.8788   41.637   9.2629   24.601   13.440   57.052   12.784   45.497   12.502   70.002   8.1167 -24.50526 14.90576 
1 1 1   -4   -8   24 f  523.337   12.853  3161.74  154.205  3131.54  218.327  3191.79  217.830  518.596   18.394  523.665   18.173 -5.068542 25.85693 
1 1 1   -4   -8   25 o   81.276   6.1934   76.302   11.453   74.387   16.243   78.196   16.151   79.893   9.0263   81.980   8.7281 -2.087021 12.55600 
1 1 1   -4   -8   26 o  287.408   11.854  956.102   77.934  956.102   77.934   0.0000   0.0000  287.408   11.854  ?   ?  0.000000 11.85399 
1 1 1   -4   -8   27 o  494.297   17.628  2863.36  199.428  2863.36  199.428   0.0000   0.0000  494.297   17.628  ?   ?  0.000000 17.62766 
1 1 1   -4   -8   28 o  260.133   7.8783  780.144   46.927  811.023   66.564  749.632   66.168  264.517   11.001  254.191   11.384 10.32689 15.83089 
1 1 1   -4   -8   29 o  149.138   6.3897  256.344   21.795  256.225   30.951  256.461   30.697  148.684   9.1245  148.767   9.0437 -0.8309937E-01 12.84698 
1 1 1   -4   -8   30 o  193.221   6.9106  430.516   30.561  407.205   43.404  453.437   43.038  187.256   10.149  197.779   9.5203 -10.52321 13.91534 
1 1 1   -4   -8   31 o  236.171   10.715  648.692   57.859   0.0000   0.0000  648.692   57.859  ?   ?   236.171   10.715 0.000000 10.71468 
1 1 1   -4   -8   32 o   28.478   9.1838   9.1353   6.8203   9.1623   10.249   9.1138   9.1372   30.862   11.212   29.996   10.624 0.8654919 15.44612 
1 1 1   -4   -8   33 o  210.160   7.1953  510.596   34.615  483.086   49.331  537.279   48.583  203.394   10.617  214.783   9.8936 -11.38927 14.51187 
1 1 1   -4   -8   34 o   38.155   8.5127   17.548   7.2566   14.537   10.425   20.378   10.107   35.534   11.344   41.009   10.656 -5.474873 15.56358 
1 1 1   -4   -8   35 o   63.986   6.7175   47.881   9.7067   52.940   13.945   43.126   13.519   66.729   9.3742   59.900   10.211 6.828999 13.86163 
1 1 1   -4   -8   36 o  118.045   6.3450  161.908   17.107  149.663   24.281  173.977   24.106  112.532   9.5010  121.670   8.7000 -9.138062 12.88250 
1 1 1   -4   -8   37 o  152.938   9.4845  277.375   33.089  277.375   33.089   0.0000   0.0000  152.938   9.4845  ?   ?  0.000000 9.484547 
1 1 1   -4   -8   38 o   45.119   11.435   25.535   11.840   25.535   11.840   0.0000   0.0000   45.119   11.435  ?   ?  0.000000 11.43458 
1 1 1   -4   -8   39 o   51.372   6.9733   31.524   8.0005   25.141   11.415   37.687   11.216   44.584   11.188   55.529   9.1279 -10.94521 14.43930 
1 1 1   -4   -8   40 o   37.558   8.2139   17.436   6.8747   17.409   8.4530   17.489   11.815   37.216   9.7815   37.493   12.087 -0.2774200 15.54924 
1 1 1   -4   -8   41 o   14.288   7.0933 -20.5400   8.9094   0.0000   0.0000 -20.5400   8.9094  ?   ?    14.288   7.0933 0.000000 7.093278 
1 1 1   -4   -8   42 o  103.364   9.5249  132.828   22.316   0.0000   0.0000  132.828   22.316  ?   ?   103.364   9.5249 0.000000 9.524911 
1 1 1   -4   -8   43 o  110.597   6.7493  146.714   17.031  122.290   23.191  175.301   25.091   97.929   10.494  118.632   9.3002 -20.70239 14.02186 
1 1 1   -4   -8   44 o   48.631   8.5413   29.965   9.1748   30.587   12.498   29.238   13.512   47.387   11.600   45.776   12.518 1.610828 17.06637 
1 1 1   -4   -8   45 o   27.409   9.7607   9.0093   7.7223   5.6429   9.7010   14.832   12.759   25.878   10.494   33.866   12.477 -7.987665 16.30335 
1 1 1   -4   -8   46 o   20.544   8.6489   1.8540   6.9332  -5.3273   9.1961   11.312   10.554   19.177   8.8710   30.444   11.323 -11.26711 14.38453 
1 1 1   -4   -7    1 o  296.612   12.184  1011.33   82.669  1011.33   82.669   0.0000   0.0000  296.612   12.184  ?   ?  0.000000 12.18367 
1 1 1   -4   -7    2 o  275.496   8.1342  871.203   51.316  898.784   73.259  844.634   71.903  279.635   11.452  271.056   11.598 8.579010 16.29952 
1 1 1   -4   -7    3 o  747.896   17.582  6429.04  301.450  6004.68  427.095  6850.31  425.538  721.182   25.875  770.708   24.115 -49.52527 35.37027 
1 1 1   -4   -7    4 o  528.268   12.922  3203.92  156.488  3117.38  222.058  3289.31  220.564  520.298   18.647  534.550   18.025 -14.25262 25.93488 
1 1 1   -4   -7    5 o  129.905   6.0565  193.926   17.987  187.399   25.781  200.116   25.107  127.502   8.8756  131.818   8.3514 -4.315849 12.18696 
1 1 1   -4   -7    6 o  465.326   16.450  2493.48  175.199   0.0000   0.0000  2493.48  175.199  ?   ?   465.326   16.450 0.000000 16.44975 
1 1 1   -4   -7    7 o  384.276   14.184  1699.94  124.734   0.0000   0.0000  1699.94  124.734  ?   ?   384.276   14.184 0.000000 14.18368 
1 1 1   -4   -7    8 o  247.531   7.6082  703.622   43.122  680.165   61.419  726.425   60.556  243.111   11.049  251.303   10.535 -8.191940 15.26663 
1 1 1   -4   -7    9 o  392.695   10.214  1771.59   91.873  1704.03  130.408  1838.17  129.454  384.645   14.817  399.600   14.154 -14.95496 20.49084 
1 1 1   -4   -7   10 o  615.696   14.697  4357.62  207.439  4384.14  293.845  4331.28  292.882  616.330   20.827  612.587   20.886 3.742554 29.49591 
1 1 1   -4   -7   11 o  898.122   20.786  9288.94  427.964  8869.14  605.698  9707.46  604.767  874.814   30.248  915.720   28.845 -40.90601 41.79664 
1 1 1   -4   -7   12 o  287.624   8.2690  949.593   54.466  960.182   77.391  939.202   76.667  289.020   11.705  285.838   11.725 3.181488 16.56742 
1 1 1   -4   -7   13 o  577.564   13.892  3829.15  183.938  3773.07  260.511  3884.89  259.745  572.542   19.878  581.015   19.529 -8.473145 27.86624 
1 1 1   -4   -7   15 o  225.754   10.356  585.870   53.452  585.870   53.452   0.0000   0.0000  225.754   10.356  ?   ?  0.000000 10.35586 
1 1 1   -4   -7   16 o  449.815   11.308  2323.10  116.513  2297.96  165.154  2348.01  164.397  446.980   16.144  451.852   15.896 -4.871277 22.65614 
1 1 1   -4   -7   17 o  784.690   18.279  7079.66  328.814  7055.69  465.419  7103.56  464.609  781.697   26.008  784.377   25.874 -2.679321 36.68623 
1 1 1   -4   -7   18 o  454.248   16.124  2374.84  167.638   0.0000   0.0000  2374.84  167.638  ?   ?   454.248   16.124 0.000000 16.12385 
1 1 1   -4   -7   19 o  542.159   18.683  3388.79  231.860   0.0000   0.0000  3388.79  231.860  ?   ?   542.159   18.683 0.000000 18.68313 
1 1 1   -4   -7   20 o  264.997   11.188  808.056   67.810   0.0000   0.0000  808.056   67.810  ?   ?   264.997   11.188 0.000000 11.18750 
1 1 1   -4   -7   21 o  610.663   20.849  4320.46  291.445  4320.46  291.445   0.0000   0.0000  610.663   20.849  ?   ?  0.000000 20.84940 
1 1 1   -4   -7   22 o  327.268   9.0048  1231.38   67.494  1247.00   95.772  1215.96   95.132  328.846   12.728  324.710   12.805 4.135834 18.05488 
1 1 1   -4   -7   23 o  230.432   7.4012  610.409   39.046  583.602   55.503  636.675   54.940  224.936   10.795  235.037   10.221 -10.10156 14.86624 
1 1 1   -4   -7   24 f  373.186   9.8651  1603.84   84.323  1697.70  119.508  1510.79  118.993  383.149   13.628  361.227   14.398 21.92209 19.82495 
1 1 1   -4   -7   25 o  250.387   7.7216  721.375   44.269  670.611   62.705  771.820   62.507  240.857   11.389  258.578   10.567 -17.72008 15.53591 
1 1 1   -4   -7   26 o   60.468   6.7289   42.531   9.1697   56.464   12.768   27.690   13.178   69.586   8.1585   48.025   12.003 21.56128 14.51358 
1 1 1   -4   -7   27 o  215.435   10.251  536.831   50.479  536.831   50.479   0.0000   0.0000  215.435   10.251  ?   ?  0.000000 10.25052 
1 1 1   -4   -7   28 o  366.897   13.981  1568.02  117.374  1568.02  117.374   0.0000   0.0000  366.897   13.981  ?   ?  0.000000 13.98054 
1 1 1   -4   -7   29 o  140.734   6.3250  228.265   20.354  213.453   28.919  242.806   28.653  135.634   9.3579  144.818   8.6704 -9.184341 12.75718 
1 1 1   -4   -7   30 o  278.763   8.2163  897.300   52.449  924.528   74.539  870.599   73.814  281.960   11.556  273.515   11.800 8.444702 16.51638 
1 1 1   -4   -7   31 o   64.852   6.6066   48.926   9.6851   45.912   13.822   51.833   13.575   62.196   10.035   66.340   9.1714 -4.144409 13.59498 
1 1 1   -4   -7   32 o   91.255   8.8106   97.217   18.203   0.0000   0.0000   97.217   18.203  ?   ?    91.255   8.8106 0.000000 8.810637 
1 1 1   -4   -7   33 o  187.100   9.9523  407.870   42.534  407.870   42.534   0.0000   0.0000  187.100   9.9523  ?   ?  0.000000 9.952324 
1 1 1   -4   -7   34 o  204.941   7.1356  486.052   33.473  484.755   47.902  487.289   46.794  203.624   10.295  204.261   10.024 -0.6366730 14.36902 
1 1 1   -4   -7   35 o   74.465   6.4527   64.563   10.907   66.493   15.732   62.778   15.133   74.952   9.3597   72.818   9.2759 2.134041 13.17751 
1 1 1   -4   -7   36 o  137.882   6.4379  220.719   20.293  216.362   28.973  224.915   28.432  135.549   9.3819  138.354   9.0135 -2.805252 13.01008 
1 1 1   -4   -7   37 o   45.215   10.906   25.283   11.173   25.283   11.173   0.0000   0.0000   45.215   10.906  ?   ?  0.000000 10.90645 
1 1 1   -4   -7   38 o  115.675   6.2343  156.232   16.471  136.029   23.492  175.768   23.100  106.511   9.7283  121.866   8.3186 -15.35405 12.79997 
1 1 1   -4   -7   40 o   87.567   6.1552   90.272   12.277   82.367   17.429   98.058   17.297   82.189   9.4204   90.257   8.4584 -8.067833 12.66053 
1 1 1   -4   -7   41 o   58.489   6.5979   40.882   8.6924   28.168   12.312   53.517   12.274   46.546   11.585   66.311   8.2520 -19.76451 14.22334 
1 1 1   -4   -7   42 o   62.647   12.032   51.533   16.652   0.0000   0.0000   51.533   16.652  ?   ?    62.647   12.032 0.000000 12.03247 
1 1 1   -4   -7   43 o   51.673   12.285   35.953   14.338   0.0000   0.0000   35.953   14.338  ?   ?    51.673   12.285 0.000000 12.28520 
1 1 1   -4   -7   44 o   30.142   9.7270   11.466   7.6501   8.6156   10.273   15.014   11.462   28.729   11.060   34.218   11.916 -5.488768 16.25765 
1 1 1   -4   -7   45 o   18.389   8.2710  -2.2810   7.3018  -5.6054   9.5045   2.5070   11.406   19.502   9.0206   25.368   10.899 -5.865320 14.14800 
1 1 1   -4   -7   46 o   32.306   9.6963   13.774   7.7526   11.064   10.399   17.166   11.632   30.266   11.243   35.459   12.016 -5.192991 16.45615 
1 1 1   -4   -6    1 o   77.643   8.4228   69.948   14.752   0.0000   0.0000   69.948   14.752  ?   ?    77.643   8.4228 0.000000 8.422844 
1 1 1   -4   -6    3 o  864.612   20.127  8597.14  398.936  7963.36  565.013  9227.21  563.354  829.985   29.743  894.032   27.520 -64.04724 40.52182 
1 1 1   -4   -6    4 o  575.477   13.868  3802.45  182.949  3923.45  259.540  3682.96  257.924  583.766   19.421  565.505   19.927 18.26117 27.82533 
1 1 1   -4   -6    5 o  910.944   21.038  9553.03  439.334  9633.08  622.100  9473.38  620.528  912.294   29.786  904.640   29.963 7.653992 42.24897 
1 1 1   -4   -6    6 f  397.648   10.327  1815.87   94.060  1804.31  133.718  1827.19  132.334  395.992   14.756  398.523   14.509 -2.530579 20.69433 
1 1 1   -4   -6    7 f  221.059   10.136  562.076   51.230   0.0000   0.0000  562.076   51.230  ?   ?   221.059   10.136 0.000000 10.13616 
1 1 1   -4   -6    8 o  304.917   12.104  1069.74   84.441   0.0000   0.0000  1069.74   84.441  ?   ?   304.917   12.104 0.000000 12.10428 
1 1 1   -4   -6    9 o  1277.18   29.302 18944.65  857.933 18721.89  1213.93 19166.96  1212.68  1260.30   42.076  1275.66   41.523 -15.36462 59.11438 
1 1 1   -4   -6   10 f  260.985   7.8393  782.099   46.849  739.936   66.698  823.156   65.818  253.582   11.503  267.552   10.753 -13.96985 15.74657 
1 1 1   -4   -6   11 f  840.826   19.515  8139.18  376.166  8108.84  532.507  8169.40  531.451  836.933   27.793  840.104   27.633 -3.170471 39.19216 
1 1 1   -4   -6   12 f  1087.80   24.885 13640.71  620.563 13985.84  878.143 13296.42  877.074  1097.92   34.934  1070.17   35.801 27.75500 50.02105 
1 1 1   -4   -6   13 o  606.238   14.496  4219.46  201.464  4128.37  285.366  4309.96  284.463  598.787   20.821  611.897   20.307 -13.10938 29.08399 
1 1 1   -4   -6   14 o  717.643   23.940  5933.77  393.296  5933.77  393.296   0.0000   0.0000  717.643   23.940  ?   ?  0.000000 23.93974 
1 1 1   -4   -6   15 o  889.745   29.229  9140.54  595.382  9140.54  595.382   0.0000   0.0000  889.745   29.229  ?   ?  0.000000 29.22946 
1 1 1   -4   -6   16 o  506.050   17.667  2946.18  204.637  2946.18  204.637   0.0000   0.0000  506.050   17.667  ?   ?  0.000000 17.66687 
1 1 1   -4   -6   17 o  507.515   17.641  2964.09  204.932   0.0000   0.0000  2964.09  204.932  ?   ?   507.515   17.641 0.000000 17.64100 
1 1 1   -4   -6   18 o   80.831   5.9116   75.318   10.879   64.192   15.592   85.870   15.185   74.214   9.3737   86.178   7.7696 -11.96424 12.17510 
1 1 1   -4   -6   19 o  287.405   8.2869  948.402   54.542  972.855   77.625  924.557   76.653  290.851   11.666  283.514   11.820 7.336182 16.60713 
1 1 1   -4   -6   20 o  333.941   12.877  1283.51   98.392   0.0000   0.0000  1283.51   98.392  ?   ?   333.941   12.877 0.000000 12.87676 
1 1 1   -4   -6   21 o  379.347   14.095  1658.61  122.365   0.0000   0.0000  1658.61  122.365  ?   ?   379.347   14.095 0.000000 14.09537 
1 1 1   -4   -6   22 o  510.479   12.553  2999.54  146.898  3004.28  208.143  2994.84  207.348  509.485   17.849  508.694   17.808 0.7908020 25.21302 
1 1 1   -4   -6   23 o   73.133   6.5528   61.882   10.870   48.974   15.491   74.400   15.255   64.364   10.887   80.031   8.4420 -15.66649 13.77639 
1 1 1   -4   -6   24 o  272.168   8.0600  852.004   50.233  838.058   71.299  865.750   70.785  269.436   11.570  273.904   11.297 -4.468140 16.17097 
1 1 1   -4   -6   25 o  231.189   7.4035  614.842   39.187  647.024   55.677  583.250   55.164  236.781   10.282  224.715   10.740 12.06601 14.86784 
1 1 1   -4   -6   26 o  412.846   10.645  1966.89  100.663  2070.23  142.676  1864.45  142.044  422.258   14.762  400.431   15.503 21.82657 21.40701 
1 1 1   -4   -6   27 o  250.063   7.7338  720.136   44.281  680.713   62.779  759.169   62.467  242.457   11.326  256.221   10.658 -13.76465 15.55258 
1 1 1   -4   -6   28 o  325.349   12.879  1229.94   95.866  1229.94   95.866   0.0000   0.0000  325.349   12.879  ?   ?  0.000000 12.87880 
1 1 1   -4   -6   29 o  293.294   12.085  999.747   81.081  999.747   81.081   0.0000   0.0000  293.294   12.085  ?   ?  0.000000 12.08504 
1 1 1   -4   -6   30 o  232.508   7.4971  623.565   39.908  592.868   56.723  653.654   56.158  225.890   10.987  237.391   10.344 -11.50119 15.09004 
1 1 1   -4   -6   31 o  190.029   6.9130  416.492   30.065  417.002   42.794  415.995   42.248  189.535   9.8831  189.333   9.7668 0.2018127 13.89478 
1 1 1   -4   -6   32 o  155.940   6.5408  280.619   23.330  287.497   33.531  274.164   32.483  157.299   9.3407  153.612   9.2673 3.687057 13.15788 
1 1 1   -4   -6   34 o  169.059   6.6826  330.445   25.848  310.565   36.982  349.432   36.141  163.032   9.9423  173.218   9.1338 -10.18587 13.50094 
1 1 1   -4   -6   35 o  202.323   7.1040  474.419   32.898  475.027   47.100  473.839   45.971  201.267   10.242  201.119   10.002 0.1480713 14.31564 
1 1 1   -4   -6   36 o   19.439   8.2318   0.3520   6.3412   0.3520   6.3412   0.0000   0.0000   19.439   8.2318  ?   ?  0.000000 8.231762 
1 1 1   -4   -6   37 o   69.481   9.6258   57.954   14.921   0.0000   0.0000   57.954   14.921  ?   ?    69.481   9.6258 0.000000 9.625781 
1 1 1   -4   -6   38 o   31.643   10.830   11.230   9.4522   0.0000   0.0000   11.230   9.4522  ?   ?    31.643   10.830 0.000000 10.82991 
1 1 1   -4   -6   39 o  109.442   6.1957  140.243   15.481  133.361   22.081  146.895   21.710  105.373   9.2342  110.952   8.6027 -5.579346 12.62046 
1 1 1   -4   -6   40 o   60.618   9.2965   45.055   12.507   45.055   12.507   0.0000   0.0000   60.618   9.2965  ?   ?  0.000000 9.296463 
1 1 1   -4   -6   41 o   25.994   8.7835   7.7567   6.2151   1.6450   7.9026   17.666   10.063   22.075   9.2599   37.274   11.013 -15.19824 14.38845 
1 1 1   -4   -6   42 o   74.960   6.5042   67.046   11.066   70.373   15.106   63.194   16.258   75.566   8.8899   70.721   10.333 4.844757 13.63117 
1 1 1   -4   -6   43 o   76.225   10.383   73.899   17.673   0.0000   0.0000   73.899   17.673  ?   ?    76.225   10.383 0.000000 10.38320 
1 1 1   -4   -6   44 o   55.450   11.641   41.265   14.326   0.0000   0.0000   41.265   14.326  ?   ?    55.450   11.641 0.000000 11.64124 
1 1 1   -4   -6   45 o   27.043   9.4026   8.8061   7.1352   5.0987   9.7742   13.036   10.440   25.669   10.487   32.071   11.356 -6.401888 15.45786 
1 1 1   -4   -6   46 o   38.371   11.322   20.257   10.642   0.0000   0.0000   20.257   10.642  ?   ?    38.371   11.322 0.000000 11.32220 
1 1 1   -4   -5    1 o  831.903   19.402  7955.09  370.008  8354.53  522.588  7553.54  523.956  851.023   26.820  808.862   28.300 42.16113 38.99011 
1 1 1   -4   -5    2 o  298.626   12.240  1025.04   83.613   0.0000   0.0000  1025.04   83.613  ?   ?   298.626   12.240 0.000000 12.23964 
1 1 1   -4   -5    4 o  267.809   8.0294  823.266   49.240  869.035   70.254  779.072   69.034  274.982   11.168  260.306   11.598 14.67578 16.10056 
1 1 1   -4   -5    5 o  206.640   7.0642  490.234   33.415  485.089   47.855  495.129   46.678  205.370   10.197  207.514   9.8402 -2.143448 14.17033 
1 1 1   -4   -5    6 o  493.243   12.220  2792.97  138.173  2753.15  196.208  2832.14  194.614  489.002   17.531  496.024   17.141 -7.022400 24.51816 
1 1 1   -4   -5    7 o  569.666   13.750  3728.40  179.572  3801.98  254.788  3655.78  253.126  574.279   19.381  563.072   19.640 11.20648 27.59265 
1 1 1   -4   -5    8 o  926.780   30.547  9989.73  648.106   0.0000   0.0000  9989.73  648.106  ?   ?   926.780   30.547 0.000000 30.54665 
1 1 1   -4   -5    9 o  123.566   8.3988  176.008   23.650   0.0000   0.0000  176.008   23.650  ?   ?   123.566   8.3988 0.000000 8.398815 
1 1 1   -4   -5   10 o  214.039   7.0985  526.073   34.782  529.981   49.679  522.315   48.714  214.632   10.125  213.080   10.001 1.551620 14.23135 
1 1 1   -4   -5   11 o  252.478   7.6992  731.862   44.510  717.913   63.434  745.391   62.471  249.834   11.103  254.608   10.727 -4.774216 15.43877 
1 1 1   -4   -5   12 o  346.204   9.3316  1375.97   73.993  1361.70  105.167  1389.97  104.124  344.121   13.357  347.702   13.086 -3.580750 18.69900 
1 1 1   -4   -5   13 o  589.003   20.106  3993.74  271.090  3993.74  271.090   0.0000   0.0000  589.003   20.106  ?   ?  0.000000 20.10635 
1 1 1   -4   -5   14 o  793.751   18.500  7239.10  336.627  6897.28  476.574  7579.47  475.553  773.283   26.925  810.904   25.614 -37.62061 37.16216 
1 1 1   -4   -5   15 o  729.133   17.086  6106.46  285.592  6073.02  404.386  6139.74  403.392  725.954   24.333  729.966   24.139 -4.011536 34.27559 
1 1 1   -4   -5   17 o  548.477   18.914  3462.89  237.456  3462.89  237.456   0.0000   0.0000  548.477   18.914  ?   ?  0.000000 18.91365 
1 1 1   -4   -5   18 o  280.655   8.1745  904.222   52.538  858.795   74.674  948.750   73.931  273.266   11.949  287.299   11.247 -14.03287 16.40962 
1 1 1   -4   -5   19 o  694.024   16.343  5538.89  260.016  5642.37  368.237  5436.00  367.203  698.998   23.011  685.999   23.384 12.99896 32.80760 
1 1 1   -4   -5   20 f  229.488   7.3740  604.781   38.744  568.892   54.976  640.194   54.609  222.321   10.819  235.930   10.120 -13.60916 14.81481 
1 1 1   -4   -5   21 o  579.762   13.980  3867.90  185.808  3812.07  263.232  3923.33  262.315  574.038   20.034  582.459   19.674 -8.421326 28.07852 
1 1 1   -4   -5   22 o  562.775   19.384  3669.65  249.701   0.0000   0.0000  3669.65  249.701  ?   ?   562.775   19.384 0.000000 19.38362 
1 1 1   -4   -5   23 o  468.668   11.740  2530.35  126.030  2480.10  178.650  2580.14  177.820  462.754   16.869  472.124   16.455 -9.369446 23.56502 
1 1 1   -4   -5   24 o  257.721   7.8208  763.820   46.153  825.451   65.699  703.770   64.850  267.549   10.733  246.897   11.489 20.65211 15.72281 
1 1 1   -4   -5   25 o  239.480   7.5319  659.718   41.298  701.973   58.741  618.415   58.074  246.645   10.412  231.384   10.980 15.26115 15.13178 
1 1 1   -4   -5   26 o  152.359   6.4027  267.119   22.313  269.617   31.802  264.696   31.316  152.767   9.1223  151.369   9.0661 1.398224 12.86120 
1 1 1   -4   -5   27 o  303.105   8.6351  1058.73   59.940  1046.90   85.167  1070.35   84.375  300.556   12.387  303.976   12.133 -3.419464 17.33906 
1 1 1   -4   -5   28 o  362.653   9.7168  1518.74   80.709  1544.41  114.612  1493.48  113.675  364.362   13.746  358.249   13.868 6.113098 19.52592 
1 1 1   -4   -5   29 f  339.057   13.305  1338.81  103.219  1338.81  103.219   0.0000   0.0000  339.057   13.305  ?   ?  0.000000 13.30549 
1 1 1   -4   -5   30 o  177.984   9.7431  367.336   39.602  367.336   39.602   0.0000   0.0000  177.984   9.7431  ?   ?  0.000000 9.743082 
1 1 1   -4   -5   31 o  221.966   7.3529  568.414   37.363  556.023   53.411  580.289   52.286  218.744   10.683  223.603   10.227 -4.858963 14.78958 
1 1 1   -4   -5   32 o  113.928   6.2221  149.874   16.189  131.438   23.215  167.324   22.586  106.096   9.6506  120.076   8.2554 -13.98069 12.69982 
1 1 1   -4   -5   33 o  180.915   6.8146  377.978   28.212  347.876   40.366  406.723   39.446  172.733   10.240  187.106   9.2247 -14.37340 13.78230 
1 1 1   -4   -5   34 o  414.873   15.532  2049.48  147.465   0.0000   0.0000  2049.48  147.465  ?   ?   414.873   15.532 0.000000 15.53249 
1 1 1   -4   -5   35 o   93.660   8.9813  102.987   19.048  102.987   19.048   0.0000   0.0000   93.660   8.9813  ?   ?  0.000000 8.981301 
1 1 1   -4   -5   36 o  116.324   6.2265  157.001   16.544  160.738   23.744  153.475   23.063  116.969   8.9224  114.297   8.8714 2.672043 12.58217 
1 1 1   -4   -5   37 o   25.869   9.7933   5.8435   7.9685   0.0000   0.0000   5.8435   7.9685  ?   ?    25.869   9.7933 0.000000 9.793301 
1 1 1   -4   -5   38 o  102.258   6.1811  122.041   14.422   99.943   20.539  143.535   20.256   91.163   9.9915  110.258   8.0699 -19.09553 12.84336 
1 1 1   -4   -5   39 o   73.588   8.9633   65.231   14.809   0.0000   0.0000   65.231   14.809  ?   ?    73.588   8.9633 0.000000 8.963281 
1 1 1   -4   -5   40 o   35.362   11.502   15.189   10.684   0.0000   0.0000   15.189   10.684  ?   ?    35.362   11.502 0.000000 11.50167 
1 1 1   -4   -5   41 o   96.307   9.0747  113.004   19.799  113.004   19.799   0.0000   0.0000   96.307   9.0747  ?   ?  0.000000 9.074683 
1 1 1   -4   -5   42 o   85.204   6.6174   86.536   12.824   96.739   19.092   78.148   17.311   88.332   9.5816   79.213   9.7376 9.118958 13.66123 
1 1 1   -4   -5   43 o   72.358   6.0388   62.296   9.9257   71.956   15.933   56.169   12.689   75.967   9.3458   67.560   8.3716 8.407356 12.54705 
1 1 1   -4   -5   44 o   38.669   12.203   20.115   12.094   0.0000   0.0000   20.115   12.094  ?   ?    38.669   12.203 0.000000 12.20321 
1 1 1   -4   -5   45 o   33.352   12.389   13.789   12.625   0.0000   0.0000   13.789   12.625  ?   ?    33.352   12.389 0.000000 12.38885 
1 1 1   -4   -5   46 f   62.925   9.7567   51.470   13.619   0.0000   0.0000   51.470   13.619  ?   ?    62.925   9.7567 0.000000 9.756723 
1 1 1   -4   -4    1 o  368.194   9.9070  1556.16   83.546  1539.29  117.611  1573.34  118.699  365.920   14.047  369.954   14.021 -4.033844 19.84693 
1 1 1   -4   -4    2 o  1014.14   23.282 11836.38  541.270 11432.39  764.628 12242.17  766.317  993.951   33.606  1028.89   32.530 -34.94208 46.77113 
1 1 1   -4   -4    3 o  272.723   11.652  854.953   72.680   0.0000   0.0000  854.953   72.680  ?   ?   272.723   11.652 0.000000 11.65184 
1 1 1   -4   -4    4 o  328.398   12.980  1239.71   97.528   0.0000   0.0000  1239.71   97.528  ?   ?   328.398   12.980 0.000000 12.98029 
1 1 1   -4   -4    5 o  450.556   11.403  2330.93  117.687   0.0000   0.0000  2330.93  117.687  ?   ?   450.556   11.403 0.000000 11.40323 
1 1 1   -4   -4    6 o  921.954   21.337  9786.31  450.958  9539.59  638.692 10031.58  636.814  907.590   30.742  930.989   29.877 -23.39856 42.86812 
1 1 1   -4   -4    7 o  355.198   9.5414  1448.70   77.622  1485.48  110.608  1413.02  108.959  359.371   13.450  350.471   13.587 8.899261 19.11836 
1 1 1   -4   -4    8 o  333.987   9.1531  1281.05   70.014  1272.10   99.839  1289.72   98.211  332.477   13.125  334.805   12.819 -2.327759 18.34669 
1 1 1   -4   -4    9 o  430.534   15.483  2135.21  152.561   0.0000   0.0000  2135.21  152.561  ?   ?   430.534   15.483 0.000000 15.48261 
1 1 1   -4   -4   10 o   53.648   8.2700   33.793   9.8444   0.0000   0.0000   33.793   9.8444  ?   ?    53.648   8.2700 0.000000 8.269989 
1 1 1   -4   -4   11 f  418.571   10.718  2012.39  102.765  2032.13  146.124  1993.06  144.550  420.181   15.195  416.119   15.179 4.062042 21.47741 
1 1 1   -4   -4   12 o  436.922   11.069  2192.18  110.780  2228.01  157.428  2157.02  155.915  440.083   15.629  432.995   15.734 7.087616 22.17703 
1 1 1   -4   -4   13 f  900.887   29.623  9377.29  610.943  9377.29  610.943   0.0000   0.0000  900.887   29.623  ?   ?  0.000000 29.62251 
1 1 1   -4   -4   14 o  741.047   17.383  6307.86  295.311  6030.69  418.351  6583.14  416.919  723.296   25.269  755.930   24.089 -32.63336 34.91187 
1 1 1   -4   -4   15 o  767.714   25.413  6793.58  446.635   0.0000   0.0000  6793.58  446.635  ?   ?   767.714   25.413 0.000000 25.41286 
1 1 1   -4   -4   16 o  371.772   9.8369  1586.51   83.763  1449.63  118.955  1721.14  117.969  355.038   14.647  387.014   13.317 -31.97614 19.79539 
1 1 1   -4   -4   17 o  997.672   32.654 11523.56  745.838 11523.56  745.838   0.0000   0.0000  997.672   32.654  ?   ?  0.000000 32.65449 
1 1 1   -4   -4   18 o  427.067   15.471  2098.18  151.217  2098.18  151.217   0.0000   0.0000  427.067   15.471  ?   ?  0.000000 15.47123 
1 1 1   -4   -4   19 o  667.182   15.804  5117.23  241.723  4982.46  342.441  5251.08  341.258  656.914   22.774  674.551   22.098 -17.63708 31.73285 
1 1 1   -4   -4   20 o  548.573   13.348  3458.51  167.862  3237.39  237.925  3677.65  236.865  529.576   19.632  564.734   18.320 -35.15778 26.85238 
1 1 1   -4   -4   21 o  453.032   11.432  2359.98  118.637  2187.70  168.282  2530.22  167.279  435.342   16.894  468.466   15.598 -33.12360 22.99360 
1 1 1   -4   -4   22 f  416.812   10.689  1998.37  102.047  2083.20  144.936  1914.98  143.704  424.875   14.903  407.240   15.421 17.63477 21.44551 
1 1 1   -4   -4   23 f  257.946   11.027  766.929   65.055   0.0000   0.0000  766.929   65.055  ?   ?   257.946   11.027 0.000000 11.02702 
1 1 1   -4   -4   24 o  199.401   6.9645  457.136   31.787  454.834   45.397  459.351   44.523  198.577   10.005  199.593   9.7602 -1.015915 13.97697 
1 1 1   -4   -4   25 o  120.285   6.1865  166.562   17.002  172.274   24.224  161.015   23.869  122.081   8.7127  117.983   8.8903 4.098625 12.44783 
1 1 1   -4   -4   26 o  134.978   6.2859  209.706   19.397  214.493   27.912  205.235   26.976  136.220   8.9883  133.249   8.8817 2.971680 12.63620 
1 1 1   -4   -4   27 o  284.158   8.2959  930.130   53.983  972.745   76.805  888.524   75.890  289.926   11.579  276.976   11.980 12.94965 16.66151 
1 1 1   -4   -4   28 o   64.670   6.5407   48.567   9.5636   58.464   14.135   40.211   12.988   70.671   8.9230   58.203   10.100 12.46806 13.47726 
1 1 1   -4   -4   29 o  265.732   8.0169  814.297   48.781  808.077   69.469  820.348   68.515  263.871   11.512  265.940   11.264 -2.069244 16.10575 
1 1 1   -4   -4   30 o  215.933   10.452  540.931   51.586  540.931   51.586   0.0000   0.0000  215.933   10.452  ?   ?  0.000000 10.45213 
1 1 1   -4   -4   31 o  190.186   9.9568  419.753   43.259  419.753   43.259   0.0000   0.0000  190.186   9.9568  ?   ?  0.000000 9.956795 
1 1 1   -4   -4   32 o  105.720   6.1533  129.085   14.849  120.540   21.224  137.277   20.781  101.662   9.2067  108.690   8.4054 -7.027473 12.46653 
1 1 1   -4   -4   33 o  173.557   6.7579  347.814   26.836  292.437   38.180  401.887   37.728  158.251   10.585  186.102   8.8688 -27.85097 13.80946 
1 1 1   -4   -4   34 o  240.993   7.7044  672.388   42.509  589.927   60.600  752.272   59.646  224.190   11.833  253.954   10.266 -29.76375 15.66597 
1 1 1   -4   -4   36 o  119.851   6.3134  166.664   17.285  153.698   24.606  179.296   24.287  114.208   9.4837  123.691   8.6190 -9.483063 12.81518 
1 1 1   -4   -4   37 o   43.160   7.7789   22.377   7.4135   19.262   10.061   26.077   10.966   39.632   10.787   46.037   10.608 -6.405228 15.12957 
1 1 1   -4   -4   38 o  136.823   6.4166  218.363   20.070  202.163   28.655  233.963   28.119  130.210   9.6687  140.597   8.7680 -10.38669 13.05221 
1 1 1   -4   -4   39 o   50.936   6.6649   30.824   7.5959   45.607   10.337   13.472   11.199   61.889   7.4345   34.296   11.787 27.59367 13.93545 
1 1 1   -4   -4   40 o  129.476   6.4975  197.054   19.224  167.029   27.250  226.804   27.125  117.015   10.262  137.642   8.6399 -20.62674 13.41489 
1 1 1   -4   -4   41 o   65.034   6.1340   50.082   9.0369   28.709   13.458   67.634   12.195   46.888   12.351   75.253   7.1552 -28.36527 14.27376 
1 1 1   -4   -4   42 o   88.908   7.9103   95.593   15.954   98.404   19.374   89.670   28.121   89.123   9.6359   80.243   15.849 8.879181 18.54876 
1 1 1   -4   -4   43 o   55.539   9.6386   38.967   11.827   0.0000   0.0000   38.967   11.827  ?   ?    55.539   9.6386 0.000000 9.638564 
1 1 1   -4   -4   44 o   43.565   11.932   25.719   12.265   0.0000   0.0000   25.719   12.265  ?   ?    43.565   11.932 0.000000 11.93206 
1 1 1   -4   -4   45 o   75.582   8.3432   71.354   14.216   0.0000   0.0000   71.354   14.216  ?   ?    75.582   8.3432 0.000000 8.343217 
1 1 1   -4   -4   46 o   28.644   11.137   8.6260   10.493   0.0000   0.0000   8.6260   10.493  ?   ?    28.644   11.137 0.000000 11.13667 
1 1 1   -4   -3    1 o  990.044   22.832 11278.66  518.193 11480.88  732.615 11076.19  733.058  996.497   32.112  978.596   32.723 17.90070 45.84703 
1 1 1   -4   -3    2 o  833.349   19.439  7982.55  371.367  8183.03  524.699  7781.31  525.685  842.187   27.213  821.082   27.969 21.10510 39.02301 
1 1 1   -4   -3    3 o  1511.26   34.424 26408.96  1192.59 26830.57  1685.72 25986.49  1687.44  1516.00   48.568  1491.46   49.422 24.54077 69.29176 
1 1 1   -4   -3    4 o  218.504   10.505  548.977   52.466   0.0000   0.0000  548.977   52.466  ?   ?   218.504   10.505 0.000000 10.50492 
1 1 1   -4   -3    5 o  564.279   19.511  3665.60  252.014   0.0000   0.0000  3665.60  252.014  ?   ?   564.279   19.511 0.000000 19.51124 
1 1 1   -4   -3    6 o  410.765   10.652  1937.36  100.224   0.0000   0.0000  1937.36  100.224  ?   ?   410.765   10.652 0.000000 10.65234 
1 1 1   -4   -3    7 o  1233.45   28.245 17592.95  798.658   0.0000   0.0000 17592.95  798.658  ?   ?   1233.45   28.245 0.000000 28.24493 
1 1 1   -4   -3    8 o  327.417   9.0831  1231.10   68.111  1152.39   97.200  1307.04   95.470  316.405   13.431  337.105   12.375 -20.70001 18.26284 
1 1 1   -4   -3    9 f  639.520   15.285  4704.40  224.091  4528.80  317.959  4877.71  315.876  625.870   22.196  649.794   21.234 -23.92401 30.71699 
1 1 1   -4   -3   10 o  127.503   8.4550  187.353   24.574   0.0000   0.0000  187.353   24.574  ?   ?   127.503   8.4550 0.000000 8.455029 
1 1 1   -4   -3   11 o  338.359   12.964  1316.95  100.371   0.0000   0.0000  1316.95  100.371  ?   ?   338.359   12.964 0.000000 12.96392 
1 1 1   -4   -3   12 o  652.100   22.060  4903.02  329.297  4903.02  329.297   0.0000   0.0000  652.100   22.060  ?   ?  0.000000 22.05975 
1 1 1   -4   -3   13 o  855.956   19.873  8424.18  389.962  8145.97  552.427  8700.52  550.557  839.795   28.737  868.174   27.698 -28.37885 39.91256 
1 1 1   -4   -3   14 o  437.587   15.644  2201.35  156.681   0.0000   0.0000  2201.35  156.681  ?   ?   437.587   15.644 0.000000 15.64411 
1 1 1   -4   -3   15 o  222.404   7.2582  567.771   36.956  551.251   52.889  583.534   51.661  218.962   10.568  225.330   10.026 -6.368027 14.56704 
1 1 1   -4   -3   16 o  786.158   18.335  7101.89  330.437  6989.67  468.114  7213.35  466.509  778.465   26.269  790.930   25.763 -12.46478 36.79383 
1 1 1   -4   -3   17 o  398.743   10.360  1825.30   94.622  1742.08  134.528  1906.79  133.114  389.192   15.107  407.272   14.279 -18.07996 20.78754 
1 1 1   -4   -3   18 o  723.945   24.208  6047.80  401.195  6047.80  401.195   0.0000   0.0000  723.945   24.208  ?   ?  0.000000 24.20818 
1 1 1   -4   -3   19 o  675.021   22.747  5259.96  351.499  5259.96  351.499   0.0000   0.0000  675.021   22.747  ?   ?  0.000000 22.74719 
1 1 1   -4   -3   20 o  759.050   17.819  6634.71  310.058  6345.22  439.269  6922.16  437.712  739.955   25.936  773.283   24.723 -33.32813 35.83170 
1 1 1   -4   -3   21 f  425.273   10.853  2079.06  105.721  2140.44  150.267  2018.91  148.769  430.907   15.236  418.432   15.536 12.47540 21.76007 
1 1 1   -4   -3   22 o  818.108   19.128  7740.98  358.734  7697.82  508.121  7783.86  506.537  811.606   27.349  816.271   27.107 -4.665588 38.50665 
1 1 1   -4   -3   23 o  295.441   8.4809  1003.52   57.380  999.220   81.826  1007.68   80.486  294.339   12.153  295.622   11.901 -1.282562 17.00942 
1 1 1   -4   -3   24 o  349.554   13.345  1411.82  106.738   0.0000   0.0000  1411.82  106.738  ?   ?   349.554   13.345 0.000000 13.34455 
1 1 1   -4   -3   25 o  385.719   14.348  1723.09  126.646   0.0000   0.0000  1723.09  126.646  ?   ?   385.719   14.348 0.000000 14.34757 
1 1 1   -4   -3   26 o  356.951   9.5912  1468.29   78.413  1542.43  111.605  1396.02  110.193  364.948   13.362  347.030   13.879 17.91721 19.26623 
1 1 1   -4   -3   27 o  343.951   9.3885  1364.07   73.958  1310.06  105.213  1416.84  103.984  335.947   13.690  349.604   12.997 -13.65753 18.87713 
1 1 1   -4   -3   28 o   51.037   6.6938   30.457   7.6432   45.895   10.488   12.975   11.161   62.723   7.4388   34.751   11.771 27.97234 13.92414 
1 1 1   -4   -3   29 o  110.360   6.0982  140.435   15.368  126.930   21.850  153.657   21.619  104.484   9.2167  115.183   8.2420 -10.69928 12.36445 
1 1 1   -4   -3   30 o  297.219   8.5870  1020.00   58.447  956.810   83.259  1081.39   82.067  286.612   12.703  305.076   11.756 -18.46463 17.30857 
1 1 1   -4   -3   31 o  214.924   10.412  536.234   51.146  536.234   51.146   0.0000   0.0000  214.924   10.412  ?   ?  0.000000 10.41167 
1 1 1   -4   -3   32 o   96.445   8.7585  108.381   19.153  108.381   19.153   0.0000   0.0000   96.445   8.7585  ?   ?  0.000000 8.758463 
1 1 1   -4   -3   33 o   97.664   6.2312  110.308   13.878  105.593   19.687  114.966   19.567   95.053   9.1476   99.309   8.6822 -4.255875 12.61181 
1 1 1   -4   -3   34 o  190.904   10.054  425.197   43.844  425.197   43.844   0.0000   0.0000  190.904   10.054  ?   ?  0.000000 10.05386 
1 1 1   -4   -3   35 f  286.079   8.4839  951.364   55.578  844.513   79.419  1053.91   77.804  267.001   13.014  299.480   11.353 -32.47858 17.27049 
1 1 1   -4   -3   36 o  192.330   9.8647  434.790   43.349   0.0000   0.0000  434.790   43.349  ?   ?   192.330   9.8647 0.000000 9.864684 
1 1 1   -4   -3   37 o   94.019   8.8854  104.590   18.924   0.0000   0.0000  104.590   18.924  ?   ?    94.019   8.8854 0.000000 8.885360 
1 1 1   -4   -3   38 o   41.841   7.4833   21.064   6.9143   18.229   9.2345   24.681   10.431   38.457   10.278   44.673   10.383 -6.216335 14.60992 
1 1 1   -4   -3   39 o  126.231   7.2273  187.520   20.827   0.0000   0.0000  187.520   20.827  ?   ?   126.231   7.2273 0.000000 7.227278 
1 1 1   -4   -3   40 o   99.625   7.4259  117.733   16.838   0.0000   0.0000  117.733   16.838  ?   ?    99.625   7.4259 0.000000 7.425896 
1 1 1   -4   -3   41 o   62.646   8.4161   47.754   11.781   0.0000   0.0000   47.754   11.781  ?   ?    62.646   8.4161 0.000000 8.416091 
1 1 1   -4   -3   42 o   63.602   8.4893   49.591   12.069   0.0000   0.0000   49.591   12.069  ?   ?    63.602   8.4893 0.000000 8.489285 
1 1 1   -4   -3   43 o   29.184   12.856  -0.0008   16.724   0.0000   0.0000  -0.0008   16.724  ?   ?    29.184   12.856 0.000000 12.85602 
1 1 1   -4   -3   44 o   64.840   17.051   64.113   25.678   0.0000   0.0000   64.113   25.678  ?   ?    64.840   17.051 0.000000 17.05109 
1 1 1   -4   -3   45 o   37.160   11.885   18.651   11.439   0.0000   0.0000   18.651   11.439  ?   ?    37.160   11.885 0.000000 11.88509 
1 1 1   -4   -3   46 o   40.135   11.616   22.112   11.296   0.0000   0.0000   22.112   11.296  ?   ?    40.135   11.616 0.000000 11.61581 
1 1 1   -4   -2    1 o  417.601   10.897  2002.02  104.227  2003.87  147.244  2000.16  147.555  417.471   15.412  417.079   15.459 0.3916931 21.82923 
1 1 1   -4   -2    2 o  1527.03   34.778 26966.35  1217.44 27587.30  1721.41 26344.95  1722.02  1537.14   48.913  1501.42   50.101 35.71924 70.01843 
1 1 1   -4   -2    3 o  380.503   10.175  1661.98   88.676  1743.69  125.069  1579.38  125.748  389.498   14.030  370.605   14.831 18.89365 20.41556 
1 1 1   -4   -2    4 f  531.834   13.085  3246.22  159.534  3255.31  224.847  3236.99  226.392  531.924   18.467  530.404   18.648 1.520020 26.24459 
1 1 1   -4   -2    5 o  156.930   9.4592  283.511   33.872   0.0000   0.0000  283.511   33.872  ?   ?   156.930   9.4592 0.000000 9.459179 
1 1 1   -4   -2    6 o  593.202   20.395  4053.60  276.939   0.0000   0.0000  4053.60  276.939  ?   ?   593.202   20.395 0.000000 20.39527 
1 1 1   -4   -2    7 o  123.037   6.1214  174.016   17.212   0.0000   0.0000  174.016   17.212  ?   ?   123.037   6.1214 0.000000 6.121439 
1 1 1   -4   -2    8 o  342.418   9.3966  1346.55   73.691   0.0000   0.0000  1346.55   73.691  ?   ?   342.418   9.3966 0.000000 9.396569 
1 1 1   -4   -2    9 o  951.612   22.145 10455.54  483.090   0.0000   0.0000 10455.54  483.090  ?   ?   951.612   22.145 0.000000 22.14468 
1 1 1   -4   -2   10 o  503.143   12.461  2908.21  143.723  2797.40  204.376  3016.63  202.154  492.520   18.132  511.623   17.261 -19.10321 25.03400 
1 1 1   -4   -2   12 o  688.834   23.044  5472.90  363.376   0.0000   0.0000  5472.90  363.376  ?   ?   688.834   23.044 0.000000 23.04379 
1 1 1   -4   -2   13 o  251.572   10.801  727.424   62.148   0.0000   0.0000  727.424   62.148  ?   ?   251.572   10.801 0.000000 10.80133 
1 1 1   -4   -2   14 o  548.548   13.358  3453.26  167.984  3313.34  238.607  3590.77  236.536  536.604   19.429  558.745   18.492 -22.14154 26.82227 
1 1 1   -4   -2   15 o  886.165   20.527  9027.03  416.993  8752.49  590.740  9299.69  588.700  870.737   29.638  897.782   28.640 -27.04443 41.21487 
1 1 1   -4   -2   16 o  571.148   13.826  3744.36  181.032  3570.49  256.975  3915.66  255.071  556.929   20.161  583.385   19.098 -26.45660 27.77053 
1 1 1   -4   -2   17 o  527.766   12.944  3197.05  156.608  3002.71  222.385  3388.26  220.581  510.716   19.028  542.703   17.754 -31.98761 26.02406 
1 1 1   -4   -2   18 o  348.499   9.4649  1394.32   75.547  1239.14  107.587  1545.26  106.106  328.162   14.336  366.673   12.642 -38.51038 19.11368 
1 1 1   -4   -2   19 o  1024.75   33.657 12205.87  789.589 12205.87  789.589   0.0000   0.0000  1024.75   33.657  ?   ?  0.000000 33.65678 
1 1 1   -4   -2   20 o  504.081   17.740  2929.42  204.685  2929.42  204.685   0.0000   0.0000  504.081   17.740  ?   ?  0.000000 17.74042 
1 1 1   -4   -2   21 o  933.524   21.653 10078.49  463.379  9915.78  656.299 10240.23  654.339  921.112   31.125  936.420   30.522 -15.30878 43.59341 
1 1 1   -4   -2   22 o  810.270   18.984  7591.95  352.634  7419.08  499.645  7763.52  497.760  796.778   27.395  815.495   26.661 -18.71729 38.22724 
1 1 1   -4   -2   23 o  239.118   7.5727  657.181   41.459  629.110   59.378  683.883   57.913  233.574   11.121  243.641   10.393 -10.06712 15.22118 
1 1 1   -4   -2   24 o  263.383   7.9520  797.714   47.958  774.760   68.520  819.759   67.148  259.094   11.565  266.610   11.010 -7.516449 15.96799 
1 1 1   -4   -2   25 f  146.639   8.9485  248.243   29.938   0.0000   0.0000  248.243   29.938  ?   ?   146.639   8.9485 0.000000 8.948538 
1 1 1   -4   -2   26 o  212.709   10.103  522.418   49.123   0.0000   0.0000  522.418   49.123  ?   ?   212.709   10.103 0.000000 10.10274 
1 1 1   -4   -2   27 o  349.324   9.5040  1407.14   76.038  1347.41  108.244  1465.32  106.837  340.664   13.890  355.517   13.131 -14.85370 19.11423 
1 1 1   -4   -2   28 o  378.270   10.044  1652.54   87.022  1641.46  123.854  1663.34  122.296  375.508   14.414  378.118   14.134 -2.609833 20.18748 
1 1 1   -4   -2   29 o  322.639   9.0214  1201.68   66.660  1169.43   95.033  1232.93   93.528  317.033   13.104  325.739   12.548 -8.706543 18.14323 
1 1 1   -4   -2   30 o  310.526   8.8200  1113.65   62.723  1083.14   89.466  1143.14   87.960  304.962   12.826  313.521   12.262 -8.558960 17.74411 
1 1 1   -4   -2   31 o  287.086   8.4206  951.910   55.358  900.413   79.061  1001.44   77.538  277.959   12.439  293.497   11.547 -15.53738 16.97226 
1 1 1   -4   -2   33 o   64.962   9.3821   49.875   13.568   49.875   13.568   0.0000   0.0000   64.962   9.3821  ?   ?  0.000000 9.382149 
1 1 1   -4   -2   34 o   22.306   8.1091   4.7218   5.3620   7.5956   6.9706   0.5569   8.3915   26.882   9.2964   22.463   9.4890 4.418968 13.28396 
1 1 1   -4   -2   35 o  159.900   9.2091  298.568   33.614   0.0000   0.0000  298.568   33.614  ?   ?   159.900   9.2091 0.000000 9.209088 
1 1 1   -4   -2   36 o  234.377   6.5180  636.401   34.987  632.019   58.770  638.807   43.544  231.244   11.119  234.135   8.1249 -2.890778 13.77112 
1 1 1   -4   -2   37 f  216.386   10.405  555.263   51.462   0.0000   0.0000  555.263   51.462  ?   ?   216.386   10.405 0.000000 10.40471 
1 1 1   -4   -2   38 o  128.772   7.2123  194.280   21.206   0.0000   0.0000  194.280   21.206  ?   ?   128.772   7.2123 0.000000 7.212259 
1 1 1   -4   -2   39 o  101.384   7.2898  121.192   16.830   0.0000   0.0000  121.192   16.830  ?   ?   101.384   7.2898 0.000000 7.289843 
1 1 1   -4   -2   40 o   97.585   7.2857  112.817   16.181   0.0000   0.0000  112.817   16.181  ?   ?    97.585   7.2857 0.000000 7.285746 
1 1 1   -4   -2   41 o   51.273   8.8420   32.396   10.018   0.0000   0.0000   32.396   10.018  ?   ?    51.273   8.8420 0.000000 8.842017 
1 1 1   -4   -2   42 o   79.550   7.7889   76.421   14.022   0.0000   0.0000   76.421   14.022  ?   ?    79.550   7.7889 0.000000 7.788884 
1 1 1   -4   -2   43 f   61.575   9.7377   47.685   13.289   0.0000   0.0000   47.685   13.289  ?   ?    61.575   9.7377 0.000000 9.737712 
1 1 1   -4   -2   44 o   58.066   16.934   51.478   23.924   0.0000   0.0000   51.478   23.924  ?   ?    58.066   16.934 0.000000 16.93358 
1 1 1   -4   -2   45 o   68.555   17.227   73.637   27.037   0.0000   0.0000   73.637   27.037  ?   ?    68.555   17.227 0.000000 17.22670 
1 1 1   -4   -1    1 o  842.465   19.660  8158.37  379.695  8261.07  536.800  8055.53  537.140  846.127   27.712  835.447   28.086 10.67932 39.45570 
1 1 1   -4   -1    2 o  157.810   6.6861  286.060   24.134  283.469   34.061  288.673   34.200  156.920   9.5131  158.363   9.4636 -1.442596 13.41858 
1 1 1   -4   -1    3 o  351.341   9.6552  1416.94   77.692  1437.17  109.590  1396.50  110.159  353.599   13.545  348.533   13.815 5.065918 19.34675 
1 1 1   -4   -1    4 o  1005.65   23.167 11638.37  534.098 11600.47  754.955 11676.35  755.703  1001.45   32.929  1004.75   32.853 -3.294006 46.51539 
1 1 1   -4   -1    5 o  452.509   16.422  2355.28  170.074   0.0000   0.0000  2355.28  170.074  ?   ?   452.509   16.422 0.000000 16.42223 
1 1 1   -4   -1    6 o  571.781   19.822  3765.38  259.427   0.0000   0.0000  3765.38  259.427  ?   ?   571.781   19.822 0.000000 19.82188 
1 1 1   -4   -1    7 o  762.389   25.536  6716.88  445.672   0.0000   0.0000  6716.88  445.672  ?   ?   762.389   25.536 0.000000 25.53601 
1 1 1   -4   -1    8 o  827.402   19.356  7886.53  367.133   0.0000   0.0000  7886.53  367.133  ?   ?   827.402   19.356 0.000000 19.35563 
1 1 1   -4   -1    9 o  578.188   14.025  3843.01  185.891   0.0000   0.0000  3843.01  185.891  ?   ?   578.188   14.025 0.000000 14.02454 
1 1 1   -4   -1   11 o  640.269   15.428  4712.44  226.456   0.0000   0.0000  4712.44  226.456  ?   ?   640.269   15.428 0.000000 15.42846 
1 1 1   -4   -1   12 o  487.888   17.089  2739.27  190.843   0.0000   0.0000  2739.27  190.843  ?   ?   487.888   17.089 0.000000 17.08947 
1 1 1   -4   -1   13 o  411.776   14.924  1949.37  140.646   0.0000   0.0000  1949.37  140.646  ?   ?   411.776   14.924 0.000000 14.92408 
1 1 1   -4   -1   14 o  821.501   19.150  7754.60  360.649  7475.89  511.312  8030.55  508.767  805.041   27.747  834.611   26.625 -29.57001 38.45520 
1 1 1   -4   -1   15 o  868.095   20.183  8661.64  401.645  8227.55  569.240  9092.01  566.791  844.247   29.457  887.861   27.882 -43.61395 40.55999 
1 1 1   -4   -1   16 o  283.137   8.2714  920.130   53.630  898.065   76.806  941.125   74.918  279.506   12.015  286.177   11.443 -6.671783 16.59191 
1 1 1   -4   -1   17 o  694.667   16.442  5543.48  261.840  5289.25  371.433  5794.61  369.173  677.295   23.960  709.155   22.738 -31.86005 33.03178 
1 1 1   -4   -1   18 o  968.732   22.437 10808.27  498.276 10071.54  705.807 11540.26  703.536  931.955   33.089  998.440   30.774 -66.48462 45.18747 
1 1 1   -4   -1   19 o  183.742   6.7970  387.711   28.581  339.944   41.056  432.626   39.812  171.788   10.475  193.980   8.9770 -22.19218 13.79542 
1 1 1   -4   -1   20 o  363.070   13.881  1517.40  115.323  1517.40  115.323   0.0000   0.0000  363.070   13.881  ?   ?  0.000000 13.88121 
1 1 1   -4   -1   21 o  422.893   15.497  2062.10  149.985  2062.10  149.985   0.0000   0.0000  422.893   15.497  ?   ?  0.000000 15.49720 
1 1 1   -4   -1   22 f  693.702   16.490  5552.90  262.235  5297.80  371.956  5805.00  369.767  674.625   24.089  706.755   22.852 -32.13043 33.20445 
1 1 1   -4   -1   23 o  140.119   6.3383  225.777   20.307  227.966   29.301  223.754   28.168  140.552   9.1435  139.270   8.8689 1.282227 12.73813 
1 1 1   -4   -1   24 o  313.855   8.8255  1133.21   63.436  1119.72   90.652  1146.15   88.801  311.369   12.727  315.103   12.317 -3.734406 17.71096 
1 1 1   -4   -1   25 o  369.661   9.8780  1574.05   83.633  1508.85  119.179  1637.30  117.392  360.908   14.434  376.189   13.635 -15.28137 19.85564 
1 1 1   -4   -1   26 o  100.773   8.4547  117.629   19.352   0.0000   0.0000  117.629   19.352  ?   ?   100.773   8.4547 0.000000 8.454654 
1 1 1   -4   -1   27 o  376.615   14.138  1647.03  121.844   0.0000   0.0000  1647.03  121.844  ?   ?   376.615   14.138 0.000000 14.13766 
1 1 1   -4   -1   28 o  426.747   11.013  2105.98  107.648  2052.20  153.184  2158.45  151.308  419.228   15.968  430.250   15.365 -11.02164 22.16028 
1 1 1   -4   -1   29 o  323.126   9.0409  1205.29   66.905  1175.47   95.514  1234.02   93.746  317.855   13.136  325.889   12.572 -8.034302 18.18289 
1 1 1   -4   -1   30 o  265.209   8.0554  811.461   48.918  781.976   70.001  839.605   68.390  259.378   11.804  268.993   11.114 -9.614777 16.21273 
1 1 1   -4   -1   31 o   92.161   6.2684   98.167   13.165   65.080   18.722  130.526   18.515   74.070   11.390  106.145   7.6605 -32.07488 13.72665 
1 1 1   -4   -1   32 o  258.755   11.484  779.884   67.951  779.884   67.951   0.0000   0.0000  258.755   11.484  ?   ?  0.000000 11.48397 
1 1 1   -4   -1   33 o   78.870   6.3396   72.110   11.366   57.645   16.120   86.411   16.028   69.719   10.404   86.085   8.2216 -16.36598 13.26007 
1 1 1   -4   -1   34 o   92.699   12.591  102.516   26.066   0.0000   0.0000  102.516   26.066  ?   ?    92.699   12.591 0.000000 12.59122 
1 1 1   -4   -1   35 o  197.928   7.5963  454.450   34.403   0.0000   0.0000  454.450   34.403  ?   ?   197.928   7.5963 0.000000 7.596282 
1 1 1   -4   -1   36 o   22.927   8.9456   3.8155   6.7897   0.0000   0.0000   3.8155   6.7897  ?   ?    22.927   8.9456 0.000000 8.945595 
1 1 1   -4   -1   37 o   56.597   8.3373   38.224   10.494   0.0000   0.0000   38.224   10.494  ?   ?    56.597   8.3373 0.000000 8.337284 
1 1 1   -4   -1   38 o   33.140   10.683   12.886   9.2289   0.0000   0.0000   12.886   9.2289  ?   ?    33.140   10.683 0.000000 10.68271 
1 1 1   -4   -1   39 o  124.458   9.0658  184.892   25.689   0.0000   0.0000  184.892   25.689  ?   ?   124.458   9.0658 0.000000 9.065809 
1 1 1   -4   -1   40 o   32.814   10.140   13.102   8.3966   0.0000   0.0000   13.102   8.3966  ?   ?    32.814   10.140 0.000000 10.14010 
1 1 1   -4   -1   41 o   14.039   6.6803  -7.1720   5.8897   0.0000   0.0000  -7.1720   5.8897  ?   ?    14.039   6.6803 0.000000 6.680294 
1 1 1   -4   -1   42 o   61.959   8.4829   47.031   11.733   0.0000   0.0000   47.031   11.733  ?   ?    61.959   8.4829 0.000000 8.482854 
1 1 1   -4   -1   43 o   91.313   8.3267  101.628   17.239   0.0000   0.0000  101.628   17.239  ?   ?    91.313   8.3267 0.000000 8.326710 
1 1 1   -4   -1   44 o   65.916   11.719   57.416   17.060   0.0000   0.0000   57.416   17.060  ?   ?    65.916   11.719 0.000000 11.71910 
1 1 1   -4   -1   45 o   58.950   17.749   56.099   25.947   0.0000   0.0000   56.099   25.947  ?   ?    58.950   17.749 0.000000 17.74900 
1 1 1   -4    0    1 o  482.524   12.229  2673.36  135.158  2733.39  191.185  2613.40  191.100  487.513   17.133  476.641   17.519 10.87106 24.50453 
1 1 1   -4    0    2 o  952.302   22.046 10431.65  481.287 10676.29  680.392 10186.63  680.894  961.282   30.915  938.768   31.684 22.51367 44.26803 
1 1 1   -4    0    3 o  1466.00   33.400 24833.89  1122.50 25256.62  1587.29 24411.00  1587.61  1471.87   47.103  1446.56   47.941 25.31116 67.20890 
1 1 1   -4    0    4 o  1673.32   38.126 32444.18  1462.49 33717.73  2067.89 31169.67  2068.66  1696.39   53.240  1629.47   55.460 66.92615 76.87861 
1 1 1   -4    0    5 o  620.486   14.938  4421.09  212.489  4375.93  300.077  4466.51  300.935  616.367   21.269  622.743   21.110 -6.376770 29.96680 
1 1 1   -4    0    6 o  428.163   15.768  2109.02  154.509   0.0000   0.0000  2109.02  154.509  ?   ?   428.163   15.768 0.000000 15.76840 
1 1 1   -4    0    7 o  542.424   19.009  3390.12  236.006   0.0000   0.0000  3390.12  236.006  ?   ?   542.424   19.009 0.000000 19.00887 
1 1 1   -4    0    8 o  445.112   16.271  2282.18  165.754   0.0000   0.0000  2282.18  165.754  ?   ?   445.112   16.271 0.000000 16.27146 
1 1 1   -4    0   10 f  742.151   17.332  6339.70  294.879   0.0000   0.0000  6339.70  294.879  ?   ?   742.151   17.332 0.000000 17.33215 
1 1 1   -4    0   11 o  493.909   12.463  2802.96  141.005   0.0000   0.0000  2802.96  141.005  ?   ?   493.909   12.463 0.000000 12.46336 
1 1 1   -4    0   12 o  569.501   13.980  3724.13  182.512   0.0000   0.0000  3724.13  182.512  ?   ?   569.501   13.980 0.000000 13.97971 
1 1 1   -4    0   13 o  664.961   22.299  5092.49  339.444   0.0000   0.0000  5092.49  339.444  ?   ?   664.961   22.299 0.000000 22.29912 
1 1 1   -4    0   14 o  444.034   15.821  2266.56  160.785   0.0000   0.0000  2266.56  160.785  ?   ?   444.034   15.821 0.000000 15.82065 
1 1 1   -4    0   15 o  508.049   12.825  2963.73  149.254   0.0000   0.0000  2963.73  149.254  ?   ?   508.049   12.825 0.000000 12.82532 
1 1 1   -4    0   16 o  1363.76   31.460 21472.46  983.534   0.0000   0.0000 21472.46  983.534  ?   ?   1363.76   31.460 0.000000 31.45955 
1 1 1   -4    0   17 o  614.963   12.125  4340.01  170.930  4114.73  296.220  4452.47  209.288  597.613   21.658  622.706   14.661 -25.09283 26.15345 
1 1 1   -4    0   18 o  335.456   7.6003  1290.57   58.448  1118.88  101.268  1376.33   71.572  311.808   14.204  346.266   9.0241 -34.45749 16.82858 
1 1 1   -4    0   19 o  1441.36   26.934 24014.65  889.958 23090.78  1541.39 24476.64  1089.99  1399.78   48.106  1452.24   32.741 -52.46191 58.19044 
1 1 1   -4    0   20 o  262.655   7.9602  792.226   47.875  762.941   68.726  819.833   66.728  257.470   11.674  266.981   10.926 -9.511017 15.98932 
1 1 1   -4    0   21 o  628.082   15.055  4541.87  216.768  4432.07  307.853  4649.83  305.277  618.584   21.743  633.825   21.039 -15.24048 30.25570 
1 1 1   -4    0   22 o  336.390   13.238  1304.72  101.888  1304.72  101.888   0.0000   0.0000  336.390   13.238  ?   ?  0.000000 13.23821 
1 1 1   -4    0   23 o  320.013   12.836  1181.66   93.972  1181.66   93.972   0.0000   0.0000  320.013   12.836  ?   ?  0.000000 12.83561 
1 1 1   -4    0   24 o  299.676   8.5858  1033.02   58.923  1032.71   84.425  1033.32   82.276  299.069   12.341  299.213   12.019 -0.1445007 17.22653 
1 1 1   -4    0   25 o  406.791   10.605  1907.32   98.815  1830.14  140.834  1982.16  138.683  397.219   15.496  413.668   14.647 -16.44897 21.32282 
1 1 1   -4    0   26 o  271.217   8.1418  846.688   50.565  797.016   72.397  893.995   70.653  262.471   12.064  278.205   11.100 -15.73364 16.39411 
1 1 1   -4    0   27 o  240.674   10.696  669.692   58.868   0.0000   0.0000  669.692   58.868  ?   ?   240.674   10.696 0.000000 10.69635 
1 1 1   -4    0   28 o  317.966   12.585  1173.11   91.552   0.0000   0.0000  1173.11   91.552  ?   ?   317.966   12.585 0.000000 12.58488 
1 1 1   -4    0   29 o  528.070   10.777  3225.02  130.464  3052.45  224.555  3312.95  160.292  508.447   19.300  534.092   13.092 -25.64447 23.32161 
1 1 1   -4    0   30 o  210.018   7.6531  508.773   36.785   0.0000   0.0000  508.773   36.785  ?   ?   210.018   7.6531 0.000000 7.653148 
1 1 1   -4    0   31 o  103.873   6.9739  124.795   16.510   0.0000   0.0000  124.795   16.510  ?   ?   103.873   6.9739 0.000000 6.973859 
1 1 1   -4    0   33 o   42.125   9.4317   21.361   8.8808   0.0000   0.0000   21.361   8.8808  ?   ?    42.125   9.4317 0.000000 9.431658 
1 1 1   -4    0   34 o  124.854   12.124  184.196   34.265   0.0000   0.0000  184.196   34.265  ?   ?   124.854   12.124 0.000000 12.12412 
1 1 1   -4    0   35 o  149.877   11.844  265.674   40.362   0.0000   0.0000  265.674   40.362  ?   ?   149.877   11.844 0.000000 11.84363 
1 1 1   -4    0   36 o  108.632   12.410  141.799   30.351   0.0000   0.0000  141.799   30.351  ?   ?   108.632   12.410 0.000000 12.40974 
1 1 1   -4    0   37 o  169.937   7.5447  337.288   29.319   0.0000   0.0000  337.288   29.319  ?   ?   169.937   7.5447 0.000000 7.544722 
1 1 1   -4    0   38 o   32.504   10.141   12.555   8.3762   0.0000   0.0000   12.555   8.3762  ?   ?    32.504   10.141 0.000000 10.14139 
1 1 1   -4    0   39 o  130.495   8.9815  203.025   26.705   0.0000   0.0000  203.025   26.705  ?   ?   130.495   8.9815 0.000000 8.981531 
1 1 1   -4    0   40 o   39.582   11.099   19.722   10.475   0.0000   0.0000   19.722   10.475  ?   ?    39.582   11.099 0.000000 11.09867 
1 1 1   -4    0   41 o   44.095   9.9103   24.498   9.7733   0.0000   0.0000   24.498   9.7733  ?   ?    44.095   9.9103 0.000000 9.910286 
1 1 1   -4    0   42 o   35.611   11.479   15.890   10.656   0.0000   0.0000   15.890   10.656  ?   ?    35.611   11.479 0.000000 11.47911 
1 1 1   -4    0   43 o   72.635   11.143   67.554   17.963   0.0000   0.0000   67.554   17.963  ?   ?    72.635   11.143 0.000000 11.14297 
1 1 1   -4    0   44 o   72.228   9.1483   65.331   14.808   0.0000   0.0000   65.331   14.808  ?   ?    72.228   9.1483 0.000000 9.148292 
1 1 1   -4    0   45 o   29.749   11.273   9.7288   10.565   0.0000   0.0000   9.7288   10.565  ?   ?    29.749   11.273 0.000000 11.27327 
1 1 1   -4    1    1 o  1072.14   24.687 13233.88  606.770 12957.69  858.199 13509.95  858.007  1057.85   35.439  1080.41   34.687 -22.55945 49.58904 
1 1 1   -4    1    2 o  1110.24   25.509 14195.27  649.253 14196.58  918.085 14193.95  918.279  1107.09   36.223  1106.98   36.234 0.1063232 51.23533 
1 1 1   -4    1    3 f  733.402   24.657  6199.23  413.973   0.0000   0.0000  6199.23  413.973  ?   ?   733.402   24.657 0.000000 24.65746 
1 1 1   -4    1    4 o  1888.82   43.045 41475.03  1863.85 41846.32  2635.65 41103.61  2636.12  1882.97   61.139  1865.65   61.721 17.31409 86.87646 
1 1 1   -4    1    5 o  559.637   13.722  3595.60  176.039  3813.56  248.620  3376.46  249.295  575.636   18.866  541.450   20.119 34.18561 27.58083 
1 1 1   -4    1    6 o  159.689   6.7226  292.940   24.555  300.362   34.456  285.282   35.002  161.540   9.3442  157.389   9.7491 4.151459 13.50403 
1 1 1   -4    1    7 o  599.248   20.676  4141.38  283.609   0.0000   0.0000  4141.38  283.609  ?   ?   599.248   20.676 0.000000 20.67598 
1 1 1   -4    1    9 o  494.758   17.697  2822.10  200.392   0.0000   0.0000  2822.10  200.392  ?   ?   494.758   17.697 0.000000 17.69654 
1 1 1   -4    1   10 o  315.254   9.0552  1141.35   65.375   0.0000   0.0000  1141.35   65.375  ?   ?   315.254   9.0552 0.000000 9.055240 
1 1 1   -4    1   11 o  395.776   10.595  1798.90   96.042   0.0000   0.0000  1798.90   96.042  ?   ?   395.776   10.595 0.000000 10.59504 
1 1 1   -4    1   12 o  604.298   14.630  4193.37  202.670   0.0000   0.0000  4193.37  202.670  ?   ?   604.298   14.630 0.000000 14.62984 
1 1 1   -4    1   13 o  290.286   8.5056  967.198   56.541   0.0000   0.0000  967.198   56.541  ?   ?   290.286   8.5056 0.000000 8.505556 
1 1 1   -4    1   14 o  872.676   28.640  8785.27  572.189   0.0000   0.0000  8785.27  572.189  ?   ?   872.676   28.640 0.000000 28.64021 
1 1 1   -4    1   15 o  222.009   10.146  566.521   51.501   0.0000   0.0000  566.521   51.501  ?   ?   222.009   10.146 0.000000 10.14612 
1 1 1   -4    1   16 o  906.931   21.173  9459.15  440.195   0.0000   0.0000  9459.15  440.195  ?   ?   906.931   21.173 0.000000 21.17250 
1 1 1   -4    1   17 o  327.593   9.5259  1232.06   71.463   0.0000   0.0000  1232.06   71.463  ?   ?   327.593   9.5259 0.000000 9.525916 
1 1 1   -4    1   18 o  209.525   7.1419  504.036   34.254   0.0000   0.0000  504.036   34.254  ?   ?   209.525   7.1419 0.000000 7.141916 
1 1 1   -4    1   19 o  551.709   13.765  3496.85  174.089   0.0000   0.0000  3496.85  174.089  ?   ?   551.709   13.765 0.000000 13.76453 
1 1 1   -4    1   20 o  936.889   31.188 10223.15  668.903   0.0000   0.0000 10223.15  668.903  ?   ?   936.889   31.188 0.000000 31.18758 
1 1 1   -4    1   21 o  184.287   6.9890  390.221   29.473   0.0000   0.0000  390.221   29.473  ?   ?   184.287   6.9890 0.000000 6.988994 
1 1 1   -4    1   22 o  344.084   9.6221  1361.32   75.824   0.0000   0.0000  1361.32   75.824  ?   ?   344.084   9.6221 0.000000 9.622137 
1 1 1   -4    1   23 o  471.247   17.337  2572.86  186.975   0.0000   0.0000  2572.86  186.975  ?   ?   471.247   17.337 0.000000 17.33708 
1 1 1   -4    1   24 o  475.255   17.515  2622.18  190.499   0.0000   0.0000  2622.18  190.499  ?   ?   475.255   17.515 0.000000 17.51501 
1 1 1   -4    1   25 o  455.911   12.160  2399.57  126.974   0.0000   0.0000  2399.57  126.974  ?   ?   455.911   12.160 0.000000 12.15967 
1 1 1   -4    1   26 o  307.994   9.2095  1092.89   64.951   0.0000   0.0000  1092.89   64.951  ?   ?   307.994   9.2095 0.000000 9.209464 
1 1 1   -4    1   27 o  100.196   6.5972  115.864   15.069   0.0000   0.0000  115.864   15.069  ?   ?   100.196   6.5972 0.000000 6.597220 
1 1 1   -4    1   28 o   91.656   8.5883   97.614   17.835   0.0000   0.0000   97.614   17.835  ?   ?    91.656   8.5883 0.000000 8.588261 
1 1 1   -4    1   29 o   99.576   8.5749  115.127   19.384   0.0000   0.0000  115.127   19.384  ?   ?    99.576   8.5749 0.000000 8.574919 
1 1 1   -4    1   30 o   51.313   8.1718   31.091   9.2905   0.0000   0.0000   31.091   9.2905  ?   ?    51.313   8.1718 0.000000 8.171791 
1 1 1   -4    1   32 f  177.314   7.2202  363.006   29.288   0.0000   0.0000  363.006   29.288  ?   ?   177.314   7.2202 0.000000 7.220239 
1 1 1   -4    1   33 o  269.229   8.6197  839.269   53.132   0.0000   0.0000  839.269   53.132  ?   ?   269.229   8.6197 0.000000 8.619736 
1 1 1   -4    1   34 o  165.449   7.2749  316.859   27.525   0.0000   0.0000  316.859   27.525  ?   ?   165.449   7.2749 0.000000 7.274879 
1 1 1   -4    1   35 o   73.700   13.956   66.444   22.716   0.0000   0.0000   66.444   22.716  ?   ?    73.700   13.956 0.000000 13.95609 
1 1 1   -4    1   36 o  135.633   12.352  220.211   37.985   0.0000   0.0000  220.211   37.985  ?   ?   135.633   12.352 0.000000 12.35204 
1 1 1   -4    1   37 o  146.892   12.536  260.629   41.811   0.0000   0.0000  260.629   41.811  ?   ?   146.892   12.536 0.000000 12.53591 
1 1 1   -4    1   38 o   25.633   9.8090   5.5660   8.0480   0.0000   0.0000   5.5660   8.0480  ?   ?    25.633   9.8090 0.000000 9.808962 
1 1 1   -4    1   39 o  113.798   7.3150  152.545   18.982   0.0000   0.0000  152.545   18.982  ?   ?   113.798   7.3150 0.000000 7.315042 
1 1 1   -4    1   40 o  128.451   9.0844  198.326   26.578   0.0000   0.0000  198.326   26.578  ?   ?   128.451   9.0844 0.000000 9.084386 
1 1 1   -4    1   41 o   63.506   10.805   50.708   15.167   0.0000   0.0000   50.708   15.167  ?   ?    63.506   10.805 0.000000 10.80487 
1 1 1   -4    1   42 o   63.826   9.4811   50.551   13.452   0.0000   0.0000   50.551   13.452  ?   ?    63.826   9.4811 0.000000 9.481150 
1 1 1   -4    1   43 o   41.321   11.516   22.374   11.314   0.0000   0.0000   22.374   11.314  ?   ?    41.321   11.516 0.000000 11.51597 
1 1 1   -4    1   44 o   94.978   8.2948  110.832   17.879   0.0000   0.0000  110.832   17.879  ?   ?    94.978   8.2948 0.000000 8.294811 
1 1 1   -4    1   45 o   30.410   11.283   10.598   10.467   0.0000   0.0000   10.598   10.467  ?   ?    30.410   11.283 0.000000 11.28313 
1 1 1   -4    2    1 o  975.999   22.584 10958.75  505.297 11326.61  714.514 10590.72  714.682  990.037   31.522  957.026   32.623 33.01154 45.36412 
1 1 1   -4    2    2 o  1037.18   23.925 12381.25  568.864 12078.75  804.689 12683.47  804.302  1021.64   34.407  1047.17   33.548 -25.53400 48.05533 
1 1 1   -4    2    3 o  376.030   10.220  1623.19   88.019  1472.74  124.267  1774.65  124.689  357.825   15.184  392.957   13.863 -35.13205 20.56043 
1 1 1   -4    2    4 o  909.664   21.122  9518.65  440.467  9261.45  622.655  9776.28  623.173  895.089   30.389  919.857   29.591 -24.76807 42.41557 
1 1 1   -4    2    5 o  138.829   6.5811  221.498   20.885  247.521   29.350  194.804   29.726  146.639   8.7711  129.920   10.059 16.71915 13.34591 
1 1 1   -4    2    6 f  1044.15   24.054 12571.66  575.781 12197.67  813.830 12946.48  814.726  1024.64   34.697  1056.06   33.696 -31.41614 48.36626 
1 1 1   -4    2    7 o   41.131   8.9224   20.165   8.1704   20.165   8.1704   0.0000   0.0000   41.131   8.9224  ?   ?  0.000000 8.922421 
1 1 1   -4    2    8 o   88.558   8.8993   90.899   17.822   0.0000   0.0000   90.899   17.822  ?   ?    88.558   8.8993 0.000000 8.899258 
1 1 1   -4    2    9 f  206.611   10.517  491.330   49.647   0.0000   0.0000  491.330   49.647  ?   ?   206.611   10.517 0.000000 10.51653 
1 1 1   -4    2   10 o  690.778   23.443  5513.08  370.702   0.0000   0.0000  5513.08  370.702  ?   ?   690.778   23.443 0.000000 23.44321 
1 1 1   -4    2   11 o  372.896   9.8660  1596.51   84.265   0.0000   0.0000  1596.51   84.265  ?   ?   372.896   9.8660 0.000000 9.865973 
1 1 1   -4    2   12 o  901.097   21.081  9339.85  435.467   0.0000   0.0000  9339.85  435.467  ?   ?   901.097   21.081 0.000000 21.08068 
1 1 1   -4    2   13 o  659.528   15.968  4994.40  241.430   0.0000   0.0000  4994.40  241.430  ?   ?   659.528   15.968 0.000000 15.96829 
1 1 1   -4    2   14 o  525.202   13.246  3167.30  159.357   0.0000   0.0000  3167.30  159.357  ?   ?   525.202   13.246 0.000000 13.24626 
1 1 1   -4    2   15 o  642.167   21.602  4747.09  317.558   0.0000   0.0000  4747.09  317.558  ?   ?   642.167   21.602 0.000000 21.60200 
1 1 1   -4    2   16 o  313.533   12.312  1129.78   88.325   0.0000   0.0000  1129.78   88.325  ?   ?   313.533   12.312 0.000000 12.31249 
1 1 1   -4    2   17 o  464.036   11.982  2472.82  127.358   0.0000   0.0000  2472.82  127.358  ?   ?   464.036   11.982 0.000000 11.98222 
1 1 1   -4    2   18 o   63.824   6.4095   47.181   9.2510   0.0000   0.0000   47.181   9.2510  ?   ?    63.824   6.4095 0.000000 6.409462 
1 1 1   -4    2   19 o  455.667   12.006  2385.86  125.300   0.0000   0.0000  2385.86  125.300  ?   ?   455.667   12.006 0.000000 12.00554 
1 1 1   -4    2   20 f  308.629   8.7445  1094.03   61.806   0.0000   0.0000  1094.03   61.806  ?   ?   308.629   8.7445 0.000000 8.744481 
1 1 1   -4    2   21 o  217.452   7.5364  543.294   37.512   0.0000   0.0000  543.294   37.512  ?   ?   217.452   7.5364 0.000000 7.536362 
1 1 1   -4    2   22 o  709.503   17.256  5815.35  280.670   0.0000   0.0000  5815.35  280.670  ?   ?   709.503   17.256 0.000000 17.25611 
1 1 1   -4    2   23 o  313.979   8.9896  1133.84   64.639   0.0000   0.0000  1133.84   64.639  ?   ?   313.979   8.9896 0.000000 8.989617 
1 1 1   -4    2   24 o  332.440   13.800  1278.13  104.942   0.0000   0.0000  1278.13  104.942  ?   ?   332.440   13.800 0.000000 13.80013 
1 1 1   -4    2   25 o  382.020   15.112  1692.23  132.083   0.0000   0.0000  1692.23  132.083  ?   ?   382.020   15.112 0.000000 15.11185 
1 1 1   -4    2   26 o  427.016   11.226  2104.85  109.795   0.0000   0.0000  2104.85  109.795  ?   ?   427.016   11.226 0.000000 11.22574 
1 1 1   -4    2   27 o  363.062   10.124  1521.35   84.178   0.0000   0.0000  1521.35   84.178  ?   ?   363.062   10.124 0.000000 10.12375 
1 1 1   -4    2   28 o  446.379   11.761  2307.31  120.244   0.0000   0.0000  2307.31  120.244  ?   ?   446.379   11.761 0.000000 11.76087 
1 1 1   -4    2   29 o  224.688   10.359  584.675   53.213   0.0000   0.0000  584.675   53.213  ?   ?   224.688   10.359 0.000000 10.35874 
1 1 1   -4    2   31 o  264.941   8.3972  810.773   50.937   0.0000   0.0000  810.773   50.937  ?   ?   264.941   8.3972 0.000000 8.397209 
1 1 1   -4    2   32 o  338.766   9.6945  1330.07   75.210   0.0000   0.0000  1330.07   75.210  ?   ?   338.766   9.6945 0.000000 9.694501 
1 1 1   -4    2   33 o  167.517   7.3531  324.427   28.169   0.0000   0.0000  324.427   28.169  ?   ?   167.517   7.3531 0.000000 7.353084 
1 1 1   -4    2   34 o  137.495   11.800  222.803   36.835   0.0000   0.0000  222.803   36.835  ?   ?   137.495   11.800 0.000000 11.80040 
1 1 1   -4    2   35 o   70.585   7.7379   58.431   12.316   0.0000   0.0000   58.431   12.316  ?   ?    70.585   7.7379 0.000000 7.737916 
1 1 1   -4    2   36 o   35.385   10.206   15.062   8.7339   0.0000   0.0000   15.062   8.7339  ?   ?    35.385   10.206 0.000000 10.20580 
1 1 1   -4    2   37 o   60.694   15.467   46.947   21.581   0.0000   0.0000   46.947   21.581  ?   ?    60.694   15.467 0.000000 15.46743 
1 1 1   -4    2   38 o  113.174   13.376  158.326   34.033   0.0000   0.0000  158.326   34.033  ?   ?   113.174   13.376 0.000000 13.37576 
1 1 1   -4    2   39 o   97.839   7.3073  112.922   16.271   0.0000   0.0000  112.922   16.271  ?   ?    97.839   7.3073 0.000000 7.307271 
1 1 1   -4    2   40 o   51.275   9.0158   32.254   10.211   0.0000   0.0000   32.254   10.211  ?   ?    51.275   9.0158 0.000000 9.015846 
1 1 1   -4    2   41 o   39.767   11.350   20.189   10.857   0.0000   0.0000   20.189   10.857  ?   ?    39.767   11.350 0.000000 11.35029 
1 1 1   -4    2   42 o   50.992   12.170   34.065   14.028   0.0000   0.0000   34.065   14.028  ?   ?    50.992   12.170 0.000000 12.17022 
1 1 1   -4    2   43 o   47.245   11.124   29.087   11.847   0.0000   0.0000   29.087   11.847  ?   ?    47.245   11.124 0.000000 11.12414 
1 1 1   -4    2   44 o   29.772   12.012   7.6071   12.638   0.0000   0.0000   7.6071   12.638  ?   ?    29.772   12.012 0.000000 12.01225 
1 1 1   -4    2   45 o   82.746   10.346   87.997   19.198   0.0000   0.0000   87.997   19.198  ?   ?    82.746   10.346 0.000000 10.34612 
1 1 1   -4    3    1 o  256.870   8.1895  757.435   48.163  777.350   68.239  737.667   67.987  260.045   11.475  253.289   11.741 6.755463 16.41708 
1 1 1   -4    3    2 o  1066.79   24.573 13101.91  600.943 13326.35  849.661 12877.25  850.062  1073.05   34.585  1054.61   35.210 18.44006 49.35499 
1 1 1   -4    3    3 o  740.932   17.535  6307.56  297.832  6643.02  421.429  5972.83  420.969  759.174   24.246  719.595   25.560 39.57971 35.23011 
1 1 1   -4    3    4 o  748.800   17.720  6443.98  304.171  6577.61  429.924  6310.05  430.403  755.152   24.869  739.511   25.426 15.64032 35.56579 
1 1 1   -4    3    5 o  1420.96   32.488 23378.21  1058.29 23454.24  1496.26 23302.11  1497.03  1415.33   46.178  1410.61   46.357 4.717407 65.43172 
1 1 1   -4    3    6 o  504.371   17.924  2930.10  206.911  2930.10  206.911   0.0000   0.0000  504.371   17.924  ?   ?  0.000000 17.92357 
1 1 1   -4    3    7 o  291.246   8.6952  974.133   57.990  1037.59   81.551  909.222   82.478  300.352   11.867  281.041   12.836 19.31128 17.48100 
1 1 1   -4    3    8 o  609.099   14.762  4265.95  206.120  4286.71  290.966  4245.03  292.034  609.272   20.863  606.260   21.044 3.011902 29.63304 
1 1 1   -4    3    9 o  518.506   18.398  3099.71  218.340   0.0000   0.0000  3099.71  218.340  ?   ?   518.506   18.398 0.000000 18.39791 
1 1 1   -4    3   10 o  291.756   12.404  979.170   82.771   0.0000   0.0000  979.170   82.771  ?   ?   291.756   12.404 0.000000 12.40378 
1 1 1   -4    3   11 o  419.135   15.643  2020.88  150.045   0.0000   0.0000  2020.88  150.045  ?   ?   419.135   15.643 0.000000 15.64342 
1 1 1   -4    3   12 o  390.865   10.442  1753.81   93.483   0.0000   0.0000  1753.81   93.483  ?   ?   390.865   10.442 0.000000 10.44227 
1 1 1   -4    3   13 o  866.439   20.194  8627.74  401.112   0.0000   0.0000  8627.74  401.112  ?   ?   866.439   20.194 0.000000 20.19427 
1 1 1   -4    3   14 o  833.394   19.662  7980.90  375.650   0.0000   0.0000  7980.90  375.650  ?   ?   833.394   19.662 0.000000 19.66229 
1 1 1   -4    3   15 o  524.489   13.276  3158.99  159.495   0.0000   0.0000  3158.99  159.495  ?   ?   524.489   13.276 0.000000 13.27583 
1 1 1   -4    3   16 o  675.331   22.608  5253.91  349.514   0.0000   0.0000  5253.91  349.514  ?   ?   675.331   22.608 0.000000 22.60795 
1 1 1   -4    3   17 o  458.752   16.251  2420.90  170.633   0.0000   0.0000  2420.90  170.633  ?   ?   458.752   16.251 0.000000 16.25071 
1 1 1   -4    3   18 o  620.397   15.180  4422.46  215.887   0.0000   0.0000  4422.46  215.887  ?   ?   620.397   15.180 0.000000 15.17954 
1 1 1   -4    3   19 o  579.364   13.925  3857.27  184.940   0.0000   0.0000  3857.27  184.940  ?   ?   579.364   13.925 0.000000 13.92451 
1 1 1   -4    3   20 o  281.885   8.3671  912.676   54.009   0.0000   0.0000  912.676   54.009  ?   ?   281.885   8.3671 0.000000 8.367148 
1 1 1   -4    3   21 o  559.039   13.817  3597.30  177.073   0.0000   0.0000  3597.30  177.073  ?   ?   559.039   13.817 0.000000 13.81693 
1 1 1   -4    3   22 f  455.177   11.839  2385.53  123.431   0.0000   0.0000  2385.53  123.431  ?   ?   455.177   11.839 0.000000 11.83900 
1 1 1   -4    3   23 o   57.891   6.7864   38.998   8.8356   0.0000   0.0000   38.998   8.8356  ?   ?    57.891   6.7864 0.000000 6.786410 
1 1 1   -4    3   24 o  453.407   11.748  2370.71  122.010   0.0000   0.0000  2370.71  122.010  ?   ?   453.407   11.748 0.000000 11.74827 
1 1 1   -4    3   25 o  459.978   17.277  2461.07  181.862   0.0000   0.0000  2461.07  181.862  ?   ?   459.978   17.277 0.000000 17.27744 
1 1 1   -4    3   26 o  265.060   12.464  813.569   75.521   0.0000   0.0000  813.569   75.521  ?   ?   265.060   12.464 0.000000 12.46358 
1 1 1   -4    3   27 o  257.022   8.3315  761.190   49.025   0.0000   0.0000  761.190   49.025  ?   ?   257.022   8.3315 0.000000 8.331548 
1 1 1   -4    3   28 o  242.991   8.0989  680.622   45.051   0.0000   0.0000  680.622   45.051  ?   ?   242.991   8.0989 0.000000 8.098881 
1 1 1   -4    3   29 o  305.590   13.690  1088.13   95.663   0.0000   0.0000  1088.13   95.663  ?   ?   305.590   13.690 0.000000 13.69011 
1 1 1   -4    3   30 o  163.405   9.2269  309.240   34.423   0.0000   0.0000  309.240   34.423  ?   ?   163.405   9.2269 0.000000 9.226860 
1 1 1   -4    3   31 o  123.535   8.6720  177.034   24.403   0.0000   0.0000  177.034   24.403  ?   ?   123.535   8.6720 0.000000 8.671950 
1 1 1   -4    3   32 o   54.670   8.4239   35.312   10.219   0.0000   0.0000   35.312   10.219  ?   ?    54.670   8.4239 0.000000 8.423889 
1 1 1   -4    3   33 o  327.060   9.5937  1241.51   71.852   0.0000   0.0000  1241.51   71.852  ?   ?   327.060   9.5937 0.000000 9.593680 
1 1 1   -4    3   34 o   35.574   9.6612   15.201   8.0807   0.0000   0.0000   15.201   8.0807  ?   ?    35.574   9.6612 0.000000 9.661212 
1 1 1   -4    3   35 o   30.214   9.9147   10.267   7.9306   0.0000   0.0000   10.267   7.9306  ?   ?    30.214   9.9147 0.000000 9.914686 
1 1 1   -4    3   36 o  111.736   13.183  151.183   33.118   0.0000   0.0000  151.183   33.118  ?   ?   111.736   13.183 0.000000 13.18285 
1 1 1   -4    3   37 o  158.330   7.3376  292.755   26.560   0.0000   0.0000  292.755   26.560  ?   ?   158.330   7.3376 0.000000 7.337607 
1 1 1   -4    3   38 o   78.058   15.263   78.006   26.332   0.0000   0.0000   78.006   26.332  ?   ?    78.058   15.263 0.000000 15.26258 
1 1 1   -4    3   39 o  101.762   14.094  131.090   31.999   0.0000   0.0000  131.090   31.999  ?   ?   101.762   14.094 0.000000 14.09448 
1 1 1   -4    3   40 o   34.475   10.667   14.575   9.2891   0.0000   0.0000   14.575   9.2891  ?   ?    34.475   10.667 0.000000 10.66746 
1 1 1   -4    3   41 o   58.673   9.6141   42.665   12.484   0.0000   0.0000   42.665   12.484  ?   ?    58.673   9.6141 0.000000 9.614125 
1 1 1   -4    3   42 o   46.064   11.384   27.492   11.952   0.0000   0.0000   27.492   11.952  ?   ?    46.064   11.384 0.000000 11.38432 
1 1 1   -4    3   43 o   93.074   9.7675  107.844   20.531   0.0000   0.0000  107.844   20.531  ?   ?    93.074   9.7675 0.000000 9.767508 
1 1 1   -4    3   44 o   67.491   11.041   59.192   16.492   0.0000   0.0000   59.192   16.492  ?   ?    67.491   11.041 0.000000 11.04100 
1 1 1   -4    3   45 o   45.347   11.273   27.512   11.668   0.0000   0.0000   27.512   11.668  ?   ?    45.347   11.273 0.000000 11.27275 
1 1 1   -4    4    1 o  1714.92   38.972 34086.66  1532.15 36294.91  2167.21 31880.16  2166.36  1760.06   53.776  1646.90   57.468 113.1553 78.70467 
1 1 1   -4    4    2 o  853.363   19.931  8372.85  389.911  8325.68  551.726  8419.90  551.108  849.152   28.382  853.990   28.189 -4.838623 40.00230 
1 1 1   -4    4    3 o  936.812   21.750 10099.08  467.111 10063.47  660.359 10134.74  660.831  932.791   30.924  936.116   30.836 -3.324524 43.67088 
1 1 1   -4    4    4 o  677.755   16.234  5278.05  252.228  5166.31  356.864  5389.59  356.546  669.280   23.295  683.699   22.780 -14.41840 32.58196 
1 1 1   -4    4    5 o  476.448   17.225  2613.56  187.824  2613.56  187.824   0.0000   0.0000  476.448   17.225  ?   ?  0.000000 17.22470 
1 1 1   -4    4    6 o  568.734   13.978  3716.76  182.239  3731.28  257.188  3702.11  258.264  568.805   19.754  566.546   19.916 2.259338 28.05102 
1 1 1   -4    4    7 o  526.125   13.094  3180.45  157.924  3141.97  222.892  3219.23  223.789  521.961   18.658  528.374   18.504 -6.413086 26.27752 
1 1 1   -4    4    8 o  752.995   25.397  6564.93  437.775   0.0000   0.0000  6564.93  437.775  ?   ?   752.995   25.397 0.000000 25.39696 
1 1 1   -4    4    9 o  769.756   18.158  6819.65  320.425  6883.11  452.454  6755.80  453.848  771.347   25.623  764.083   25.948 7.264038 36.46675 
1 1 1   -4    4   10 o  926.273   30.667  9939.53  650.301   0.0000   0.0000  9939.53  650.301  ?   ?   926.273   30.667 0.000000 30.66731 
1 1 1   -4    4   11 o  727.258   24.529  6099.03  408.357   0.0000   0.0000  6099.03  408.357  ?   ?   727.258   24.529 0.000000 24.52870 
1 1 1   -4    4   12 o  199.500   10.522  457.811   47.952   0.0000   0.0000  457.811   47.952  ?   ?   199.500   10.522 0.000000 10.52218 
1 1 1   -4    4   13 o  455.891   11.770  2385.95  122.901   0.0000   0.0000  2385.95  122.901  ?   ?   455.891   11.770 0.000000 11.76955 
1 1 1   -4    4   14 o  720.069   23.975  5972.03  395.204   0.0000   0.0000  5972.03  395.204  ?   ?   720.069   23.975 0.000000 23.97475 
1 1 1   -4    4   15 o  686.285   16.427  5408.90  258.440   0.0000   0.0000  5408.90  258.440  ?   ?   686.285   16.427 0.000000 16.42694 
1 1 1   -4    4   16 o  199.762   7.1084  458.163   32.501   0.0000   0.0000  458.163   32.501  ?   ?   199.762   7.1084 0.000000 7.108377 
1 1 1   -4    4   17 o  307.907   12.177  1089.88   85.784   0.0000   0.0000  1089.88   85.784  ?   ?   307.907   12.177 0.000000 12.17708 
1 1 1   -4    4   18 o  266.588   11.184  817.175   68.198   0.0000   0.0000  817.175   68.198  ?   ?   266.588   11.184 0.000000 11.18397 
1 1 1   -4    4   19 o  647.302   15.581  4819.15  231.205   0.0000   0.0000  4819.15  231.205  ?   ?   647.302   15.581 0.000000 15.58087 
1 1 1   -4    4   20 o  935.769   21.971 10126.50  471.317   0.0000   0.0000 10126.50  471.317  ?   ?   935.769   21.971 0.000000 21.97077 
1 1 1   -4    4   21 o  310.516   9.2843  1108.40   66.015   0.0000   0.0000  1108.40   66.015  ?   ?   310.516   9.2843 0.000000 9.284279 
1 1 1   -4    4   22 o  253.187   8.0432  736.873   46.625   0.0000   0.0000  736.873   46.625  ?   ?   253.187   8.0432 0.000000 8.043217 
1 1 1   -4    4   23 o  519.498   13.130  3113.66  156.246   0.0000   0.0000  3113.66  156.246  ?   ?   519.498   13.130 0.000000 13.13028 
1 1 1   -4    4   24 o  150.119   6.6062  259.262   22.679   0.0000   0.0000  259.262   22.679  ?   ?   150.119   6.6062 0.000000 6.606250 
1 1 1   -4    4   25 o  626.782   15.569  4553.34  223.702   0.0000   0.0000  4553.34  223.702  ?   ?   626.782   15.569 0.000000 15.56874 
1 1 1   -4    4   26 o  488.800   18.256  2791.34  204.211   0.0000   0.0000  2791.34  204.211  ?   ?   488.800   18.256 0.000000 18.25630 
1 1 1   -4    4   27 o  284.900   13.102  942.211   85.344   0.0000   0.0000  942.211   85.344  ?   ?   284.900   13.102 0.000000 13.10230 
1 1 1   -4    4   28 o  291.635   9.0224  981.422   60.248   0.0000   0.0000  981.422   60.248  ?   ?   291.635   9.0224 0.000000 9.022426 
1 1 1   -4    4   29 o  236.446   10.601  647.756   57.316   0.0000   0.0000  647.756   57.316  ?   ?   236.446   10.601 0.000000 10.60118 
1 1 1   -4    4   30 f  181.567   7.3208  380.220   30.409   0.0000   0.0000  380.220   30.409  ?   ?   181.567   7.3208 0.000000 7.320754 
1 1 1   -4    4   31 o  224.640   10.364  585.701   53.227   0.0000   0.0000  585.701   53.227  ?   ?   224.640   10.364 0.000000 10.36380 
1 1 1   -4    4   32 o   48.592   10.038   28.355   10.811   0.0000   0.0000   28.355   10.811  ?   ?    48.592   10.038 0.000000 10.03779 
1 1 1   -4    4   33 o  142.875   7.0933  236.107   23.160   0.0000   0.0000  236.107   23.160  ?   ?   142.875   7.0933 0.000000 7.093266 
1 1 1   -4    4   34 o   21.451   8.7352   2.0801   6.7545   0.0000   0.0000   2.0801   6.7545  ?   ?    21.451   8.7352 0.000000 8.735244 
1 1 1   -4    4   35 o   53.123   8.9956   33.745   10.564   0.0000   0.0000   33.745   10.564  ?   ?    53.123   8.9956 0.000000 8.995588 
1 1 1   -4    4   36 o  118.826   7.2013  164.618   19.524   0.0000   0.0000  164.618   19.524  ?   ?   118.826   7.2013 0.000000 7.201341 
1 1 1   -4    4   37 o  127.958   7.2877  191.454   21.289   0.0000   0.0000  191.454   21.289  ?   ?   127.958   7.2877 0.000000 7.287714 
1 1 1   -4    4   38 o   81.315   7.5720   78.099   13.953   0.0000   0.0000   78.099   13.953  ?   ?    81.315   7.5720 0.000000 7.572031 
1 1 1   -4    4   39 o   34.578   14.265   7.0725   18.313   0.0000   0.0000   7.0725   18.313  ?   ?    34.578   14.265 0.000000 14.26532 
1 1 1   -4    4   40 o   76.279   16.341   78.523   27.714   0.0000   0.0000   78.523   27.714  ?   ?    76.279   16.341 0.000000 16.34052 
1 1 1   -4    4   41 o   67.395   17.125   63.930   26.508   0.0000   0.0000   63.930   26.508  ?   ?    67.395   17.125 0.000000 17.12504 
1 1 1   -4    4   42 o   57.128   9.8270   40.847   12.406   0.0000   0.0000   40.847   12.406  ?   ?    57.128   9.8270 0.000000 9.827043 
1 1 1   -4    4   43 o   23.050   9.9253   0.6117   9.4983   0.0000   0.0000   0.6117   9.4983  ?   ?    23.050   9.9253 0.000000 9.925333 
1 1 1   -4    4   44 o   21.999   9.9412  -3.6351   10.692   0.0000   0.0000  -3.6351   10.692  ?   ?    21.999   9.9412 0.000000 9.941185 
1 1 1   -4    5    1 o  185.934   7.0156  396.987   29.850  419.000   42.382  375.318   42.049  190.875   9.7177  180.591   10.198 10.28383 14.08689 
1 1 1   -4    5    2 f  745.062   17.600  6379.56  300.615  6360.56  425.618  6398.48  424.651  742.542   25.039  744.780   24.907 -2.237854 35.31724 
1 1 1   -4    5    3 o  348.236   9.6888  1392.29   77.272  1514.24  109.680  1272.11  108.882  362.933   13.205  332.518   14.317 30.41507 19.47683 
1 1 1   -4    5    4 o  349.568   9.7770  1403.16   78.273  1401.43  110.612  1404.88  110.777  349.042   13.851  349.471   13.855 -0.4294739 19.59109 
1 1 1   -4    5    5 o  948.306   31.440 10442.83  682.550 10442.83  682.550   0.0000   0.0000  948.306   31.440  ?   ?  0.000000 31.44039 
1 1 1   -4    5    6 o  423.933   11.149  2064.90  108.260  1991.24  153.069  2138.64  153.136  415.757   16.091  430.964   15.526 -15.20767 22.35952 
1 1 1   -4    5    7 o  559.945   19.676  3617.96  252.174   0.0000   0.0000  3617.96  252.174  ?   ?   559.945   19.676 0.000000 19.67575 
1 1 1   -4    5    8 o  606.059   20.915  4239.52  290.142  4239.52  290.142   0.0000   0.0000  606.059   20.915  ?   ?  0.000000 20.91454 
1 1 1   -4    5    9 o  279.189   8.5378  895.011   54.580  913.570   76.662  875.933   77.725  281.843   11.892  275.931   12.318 5.911774 17.12194 
1 1 1   -4    5   10 o  1220.29   28.007 17189.13  783.473 17532.93  1107.09 16844.19  1108.91  1227.63   39.389  1202.85   40.272 24.78003 56.33222 
1 1 1   -4    5   11 o  293.829   12.529  992.535   84.200   0.0000   0.0000  992.535   84.200  ?   ?   293.829   12.529 0.000000 12.52894 
1 1 1   -4    5   12 o  439.069   16.229  2216.49  163.066   0.0000   0.0000  2216.49  163.066  ?   ?   439.069   16.229 0.000000 16.22851 
1 1 1   -4    5   13 o  664.328   22.666  5080.91  344.687   0.0000   0.0000  5080.91  344.687  ?   ?   664.328   22.666 0.000000 22.66623 
1 1 1   -4    5   14 o  352.532   9.5252  1426.42   76.908   0.0000   0.0000  1426.42   76.908  ?   ?   352.532   9.5252 0.000000 9.525186 
1 1 1   -4    5   15 o  883.145   20.845  8968.47  422.025   0.0000   0.0000  8968.47  422.025  ?   ?   883.145   20.845 0.000000 20.84524 
1 1 1   -4    5   16 o  319.565   9.0568  1172.28   66.282   0.0000   0.0000  1172.28   66.282  ?   ?   319.565   9.0568 0.000000 9.056801 
1 1 1   -4    5   17 o  517.545   12.934  3075.24  153.452   0.0000   0.0000  3075.24  153.452  ?   ?   517.545   12.934 0.000000 12.93382 
1 1 1   -4    5   18 o  797.194   26.406  7353.14  481.905   0.0000   0.0000  7353.14  481.905  ?   ?   797.194   26.406 0.000000 26.40571 
1 1 1   -4    5   19 o  430.533   15.481  2135.19  152.540   0.0000   0.0000  2135.19  152.540  ?   ?   430.533   15.481 0.000000 15.48052 
1 1 1   -4    5   20 o  227.957   7.6410  596.988   39.874   0.0000   0.0000  596.988   39.874  ?   ?   227.957   7.6410 0.000000 7.641019 
1 1 1   -4    5   21 o  1171.91   27.772 16043.16  746.102   0.0000   0.0000 16043.16  746.102  ?   ?   1171.91   27.772 0.000000 27.77179 
1 1 1   -4    5   22 o  345.727   9.7020  1375.02   76.818   0.0000   0.0000  1375.02   76.818  ?   ?   345.727   9.7020 0.000000 9.701973 
1 1 1   -4    5   23 o  265.349   8.5305  809.993   51.824   0.0000   0.0000  809.993   51.824  ?   ?   265.349   8.5305 0.000000 8.530502 
1 1 1   -4    5   24 o  133.934   6.5549  206.471   20.065   0.0000   0.0000  206.471   20.065  ?   ?   133.934   6.5549 0.000000 6.554861 
1 1 1   -4    5   25 o  738.053   18.000  6339.48  304.543   0.0000   0.0000  6339.48  304.543  ?   ?   738.053   18.000 0.000000 17.99958 
1 1 1   -4    5   26 o  196.526   7.4166  444.684   33.354   0.0000   0.0000  444.684   33.354  ?   ?   196.526   7.4166 0.000000 7.416578 
1 1 1   -4    5   27 o  407.693   16.154  1939.97  150.675   0.0000   0.0000  1939.97  150.675  ?   ?   407.693   16.154 0.000000 16.15361 
1 1 1   -4    5   29 o  125.621   10.983  183.967   31.312   0.0000   0.0000  183.967   31.312  ?   ?   125.621   10.983 0.000000 10.98335 
1 1 1   -4    5   30 o  354.960   10.028  1458.12   81.516   0.0000   0.0000  1458.12   81.516  ?   ?   354.960   10.028 0.000000 10.02766 
1 1 1   -4    5   31 o   82.270   6.7688   78.454   12.653   0.0000   0.0000   78.454   12.653  ?   ?    82.270   6.7688 0.000000 6.768833 
1 1 1   -4    5   32 o  144.167   7.0164  240.115   23.119   0.0000   0.0000  240.115   23.119  ?   ?   144.167   7.0164 0.000000 7.016410 
1 1 1   -4    5   33 o  265.466   11.361  823.481   68.978   0.0000   0.0000  823.481   68.978  ?   ?   265.466   11.361 0.000000 11.36077 
1 1 1   -4    5   34 o  115.096   8.6805  154.612   22.735   0.0000   0.0000  154.612   22.735  ?   ?   115.096   8.6805 0.000000 8.680543 
1 1 1   -4    5   35 o   62.282   15.924   48.610   22.822   0.0000   0.0000   48.610   22.822  ?   ?    62.282   15.924 0.000000 15.92395 
1 1 1   -4    5   36 o  142.442   7.2940  236.503   23.738   0.0000   0.0000  236.503   23.738  ?   ?   142.442   7.2940 0.000000 7.293984 
1 1 1   -4    5   37 o   38.568   9.4320   18.228   8.2690   0.0000   0.0000   18.228   8.2690  ?   ?    38.568   9.4320 0.000000 9.432019 
1 1 1   -4    5   38 o   87.566   7.3415   90.362   14.602   0.0000   0.0000   90.362   14.602  ?   ?    87.566   7.3415 0.000000 7.341548 
1 1 1   -4    5   39 o   35.342   10.777   15.279   9.5234   0.0000   0.0000   15.279   9.5234  ?   ?    35.342   10.777 0.000000 10.77668 
1 1 1   -4    5   40 o   73.550   8.3393   65.151   13.813   0.0000   0.0000   65.151   13.813  ?   ?    73.550   8.3393 0.000000 8.339337 
1 1 1   -4    5   41 o   52.462   16.957   38.160   23.244   0.0000   0.0000   38.160   23.244  ?   ?    52.462   16.957 0.000000 16.95731 
1 1 1   -4    5   42 o   43.231   16.096   23.242   21.336   0.0000   0.0000   23.242   21.336  ?   ?    43.231   16.096 0.000000 16.09634 
1 1 1   -4    5   43 f   71.132   9.0292   62.744   14.392   0.0000   0.0000   62.744   14.392  ?   ?    71.132   9.0292 0.000000 9.029200 
1 1 1   -4    5   44 o   53.917   9.7982   37.184   11.665   0.0000   0.0000   37.184   11.665  ?   ?    53.917   9.7982 0.000000 9.798231 
1 1 1   -4    6    1 o  1156.64   26.481 15430.22  702.151 15857.90  993.536 15003.47  992.449  1168.50   37.137  1136.13   38.159 32.36255 53.24731 
1 1 1   -4    6    2 o  747.435   17.608  6422.58  301.710  6542.40  427.086  6303.23  426.281  752.877   24.779  738.883   25.203 13.99335 35.34410 
1 1 1   -4    6    3 o  1087.74   25.094 13653.14  625.753 13138.51  885.622 14166.21  884.276  1062.54   36.412  1103.99   34.984 -41.45386 50.49505 
1 1 1   -4    6    4 o  626.344   21.557  4527.45  309.071  4527.45  309.071   0.0000   0.0000  626.344   21.557  ?   ?  0.000000 21.55731 
1 1 1   -4    6    5 o  233.848   11.198  629.310   59.857  629.310   59.857   0.0000   0.0000  233.848   11.198  ?   ?  0.000000 11.19804 
1 1 1   -4    6    6 o  449.780   16.575  2331.05  170.615   0.0000   0.0000  2331.05  170.615  ?   ?   449.780   16.575 0.000000 16.57530 
1 1 1   -4    6    7 o  352.902   13.966  1433.50  112.766  1433.50  112.766   0.0000   0.0000  352.902   13.966  ?   ?  0.000000 13.96640 
1 1 1   -4    6    8 o  275.923   8.5114  874.237   53.774  825.180   75.672  924.281   76.429  267.786   12.360  283.490   11.786 -15.70386 17.07869 
1 1 1   -4    6    9 o  912.961   21.225  9595.38  444.216  9337.38  627.407  9854.71  629.029  898.023   30.521  922.814   29.773 -24.79120 42.63752 
1 1 1   -4    6   10 o  451.467   11.676  2340.32  120.739  2402.22  170.036  2277.37  171.473  457.034   16.255  444.929   16.842 12.10568 23.40668 
1 1 1   -4    6   11 o  730.278   17.340  6125.14  290.285  6337.77  409.617  5910.62  411.439  741.764   24.121  716.157   25.100 25.60754 34.81105 
1 1 1   -4    6   12 o  415.406   15.650  1983.78  148.764   0.0000   0.0000  1983.78  148.764  ?   ?   415.406   15.650 0.000000 15.64957 
1 1 1   -4    6   13 o  402.492   15.311  1862.36  141.016   0.0000   0.0000  1862.36  141.016  ?   ?   402.492   15.311 0.000000 15.31108 
1 1 1   -4    6   14 o  461.991   16.914  2454.56  178.835   0.0000   0.0000  2454.56  178.835  ?   ?   461.991   16.914 0.000000 16.91434 
1 1 1   -4    6   15 o  551.031   13.403  3485.14  169.304   0.0000   0.0000  3485.14  169.304  ?   ?   551.031   13.403 0.000000 13.40266 
1 1 1   -4    6   16 o  806.728   19.069  7483.75  352.663   0.0000   0.0000  7483.75  352.663  ?   ?   806.728   19.069 0.000000 19.06922 
1 1 1   -4    6   17 o  467.793   12.353  2514.06  132.360   0.0000   0.0000  2514.06  132.360  ?   ?   467.793   12.353 0.000000 12.35335 
1 1 1   -4    6   18 o  597.102   15.169  4101.59  207.470   0.0000   0.0000  4101.59  207.470  ?   ?   597.102   15.169 0.000000 15.16906 
1 1 1   -4    6   19 o  539.178   18.616  3355.72  229.753   0.0000   0.0000  3355.72  229.753  ?   ?   539.178   18.616 0.000000 18.61583 
1 1 1   -4    6   20 o  184.083   9.4054  390.162   39.559   0.0000   0.0000  390.162   39.559  ?   ?   184.083   9.4054 0.000000 9.405438 
1 1 1   -4    6   21 o  222.013   10.166  567.695   51.604   0.0000   0.0000  567.695   51.604  ?   ?   222.013   10.166 0.000000 10.16613 
1 1 1   -4    6   22 o  233.090   8.0497  624.778   42.949   0.0000   0.0000  624.778   42.949  ?   ?   233.090   8.0497 0.000000 8.049708 
1 1 1   -4    6   23 o  344.763   9.7730  1368.39   77.163   0.0000   0.0000  1368.39   77.163  ?   ?   344.763   9.7730 0.000000 9.772952 
1 1 1   -4    6   24 f  385.397   10.381  1711.59   91.636   0.0000   0.0000  1711.59   91.636  ?   ?   385.397   10.381 0.000000 10.38130 
1 1 1   -4    6   25 o   75.550   6.4809   66.039   11.116   0.0000   0.0000   66.039   11.116  ?   ?    75.550   6.4809 0.000000 6.480913 
1 1 1   -4    6   26 o  420.867   11.248  2046.54  108.421   0.0000   0.0000  2046.54  108.421  ?   ?   420.867   11.248 0.000000 11.24760 
1 1 1   -4    6   28 o  189.924   7.4817  415.794   32.511   0.0000   0.0000  415.794   32.511  ?   ?   189.924   7.4817 0.000000 7.481723 
1 1 1   -4    6   29 o  288.957   13.456  973.009   88.888   0.0000   0.0000  973.009   88.888  ?   ?   288.957   13.456 0.000000 13.45559 
1 1 1   -4    6   30 o  208.589   12.045  506.813   57.350   0.0000   0.0000  506.813   57.350  ?   ?   208.589   12.045 0.000000 12.04456 
1 1 1   -4    6   31 o  154.414   7.0026  275.240   24.724   0.0000   0.0000  275.240   24.724  ?   ?   154.414   7.0026 0.000000 7.002601 
1 1 1   -4    6   32 o  167.621   7.1397  324.539   27.372   0.0000   0.0000  324.539   27.372  ?   ?   167.621   7.1397 0.000000 7.139675 
1 1 1   -4    6   33 o  155.532   12.244  284.794   43.303   0.0000   0.0000  284.794   43.303  ?   ?   155.532   12.244 0.000000 12.24378 
1 1 1   -4    6   34 o   94.979   8.7375  105.648   18.812   0.0000   0.0000  105.648   18.812  ?   ?    94.979   8.7375 0.000000 8.737478 
1 1 1   -4    6   35 o   52.472   10.099   33.310   11.707   0.0000   0.0000   33.310   11.707  ?   ?    52.472   10.099 0.000000 10.09883 
1 1 1   -4    6   36 o   51.476   8.5797   31.775   9.7684   0.0000   0.0000   31.775   9.7684  ?   ?    51.476   8.5797 0.000000 8.579680 
1 1 1   -4    6   37 o   16.192   7.3182  -3.0149   5.7966   0.0000   0.0000  -3.0149   5.7966  ?   ?    16.192   7.3182 0.000000 7.318214 
1 1 1   -4    6   38 o   35.346   10.609   15.203   9.2809   0.0000   0.0000   15.203   9.2809  ?   ?    35.346   10.609 0.000000 10.60911 
1 1 1   -4    6   39 o   64.201   8.7563   49.805   12.552   0.0000   0.0000   49.805   12.552  ?   ?    64.201   8.7563 0.000000 8.756316 
1 1 1   -4    6   40 o   62.323   9.0589   47.446   12.564   0.0000   0.0000   47.446   12.564  ?   ?    62.323   9.0589 0.000000 9.058878 
1 1 1   -4    6   41 o  100.269   7.8330  120.471   17.862   0.0000   0.0000  120.471   17.862  ?   ?   100.269   7.8330 0.000000 7.833032 
1 1 1   -4    6   42 o   54.842   18.293   43.935   26.963   0.0000   0.0000   43.935   26.963  ?   ?    54.842   18.293 0.000000 18.29252 
1 1 1   -4    6   43 o   49.569   18.581   35.923   28.527   0.0000   0.0000   35.923   28.527  ?   ?    49.569   18.581 0.000000 18.58064 
1 1 1   -4    7    1 o  471.460   11.861  2553.09  128.086  2548.26  181.869  2557.85  180.423  470.508   16.889  471.413   16.722 -0.9052734 23.76641 
1 1 1   -4    7    2 o   68.124   5.9297   53.618   9.1682   64.333   13.196   43.620   12.747   74.480   7.8464   60.946   9.4277 13.53391 12.26575 
1 1 1   -4    7    3 f  276.345   11.928  878.547   75.388  878.547   75.388   0.0000   0.0000  276.345   11.928  ?   ?  0.000000 11.92824 
1 1 1   -4    7    4 o  634.689   15.269  4632.04  222.158  4874.04  315.062  4392.72  313.303  649.767   21.180  616.595   22.201 33.17188 30.68336 
1 1 1   -4    7    5 o  351.161   13.783  1419.45  110.741   0.0000   0.0000  1419.45  110.741  ?   ?   351.161   13.783 0.000000 13.78309 
1 1 1   -4    7    6 o  739.739   25.019  6332.66  423.659  6332.66  423.659   0.0000   0.0000  739.739   25.019  ?   ?  0.000000 25.01863 
1 1 1   -4    7    7 o  1066.84   24.657 13141.28  603.019 13307.34  852.732 12975.17  852.864  1069.14   34.838  1055.49   35.297 13.65747 49.59435 
1 1 1   -4    7    8 o  456.494   11.802  2393.52  123.399  2341.48  174.281  2445.84  174.746  451.010   16.886  461.001   16.562 -9.991425 23.65255 
1 1 1   -4    7    9 o  337.279   9.5568  1305.94   73.818  1215.87  104.070  1397.14  104.723  325.131   13.995  348.634   13.126 -23.50372 19.18789 
1 1 1   -4    7   10 o  560.617   13.816  3607.27  177.557  3552.50  250.447  3662.62  251.766  555.617   19.694  564.196   19.495 -8.578735 27.71092 
1 1 1   -4    7   11 f  857.806   20.009  8455.58  393.467  8205.64  555.438  8707.35  557.459  843.417   28.769  868.987   28.020 -25.57013 40.15969 
1 1 1   -4    7   12 o  793.398   18.662  7231.00  339.422  7287.71  478.801  7173.71  481.240  795.222   26.301  788.914   26.648 6.307617 37.44076 
1 1 1   -4    7   13 o  530.732   12.733  3232.12  154.924   0.0000   0.0000  3232.12  154.924  ?   ?   530.732   12.733 0.000000 12.73338 
1 1 1   -4    7   14 o  893.528   29.662  9219.86  606.735   0.0000   0.0000  9219.86  606.735  ?   ?   893.528   29.662 0.000000 29.66156 
1 1 1   -4    7   15 o  432.798   16.197  2154.63  160.413   0.0000   0.0000  2154.63  160.413  ?   ?   432.798   16.197 0.000000 16.19651 
1 1 1   -4    7   16 o  1027.88   23.916 12176.60  563.551   0.0000   0.0000 12176.60  563.551  ?   ?   1027.88   23.916 0.000000 23.91623 
1 1 1   -4    7   17 o  152.490   6.7093  267.188   23.397   0.0000   0.0000  267.188   23.397  ?   ?   152.490   6.7093 0.000000 6.709342 
1 1 1   -4    7   18 o  330.938   9.3193  1257.93   70.631   0.0000   0.0000  1257.93   70.631  ?   ?   330.938   9.3193 0.000000 9.319321 
1 1 1   -4    7   19 o  138.515   6.5723  220.592   20.810   0.0000   0.0000  220.592   20.810  ?   ?   138.515   6.5723 0.000000 6.572260 
1 1 1   -4    7   20 o  472.958   12.179  2574.56  131.941   0.0000   0.0000  2574.56  131.941  ?   ?   472.958   12.179 0.000000 12.17920 
1 1 1   -4    7   21 o   26.096   8.4263   7.5774   5.7404   0.0000   0.0000   7.5774   5.7404  ?   ?    26.096   8.4263 0.000000 8.426311 
1 1 1   -4    7   22 o  138.151   8.5945  220.152   27.084   0.0000   0.0000  220.152   27.084  ?   ?   138.151   8.5945 0.000000 8.594534 
1 1 1   -4    7   23 o  103.297   6.2431  122.938   14.715   0.0000   0.0000  122.938   14.715  ?   ?   103.297   6.2431 0.000000 6.243099 
1 1 1   -4    7   24 o  215.901   7.5829  536.322   37.473   0.0000   0.0000  536.322   37.473  ?   ?   215.901   7.5829 0.000000 7.582911 
1 1 1   -4    7   25 o  513.037   13.154  3045.96  154.582   0.0000   0.0000  3045.96  154.582  ?   ?   513.037   13.154 0.000000 13.15433 
1 1 1   -4    7   27 o  249.333   8.2503  716.635   47.092   0.0000   0.0000  716.635   47.092  ?   ?   249.333   8.2503 0.000000 8.250308 
1 1 1   -4    7   28 o   85.252   6.5436   84.062   12.691   0.0000   0.0000   84.062   12.691  ?   ?    85.252   6.5436 0.000000 6.543631 
1 1 1   -4    7   29 o   81.183   6.7307   76.338   12.414   0.0000   0.0000   76.338   12.414  ?   ?    81.183   6.7307 0.000000 6.730732 
1 1 1   -4    7   30 o  218.002   12.202  553.891   60.736   0.0000   0.0000  553.891   60.736  ?   ?   218.002   12.202 0.000000 12.20181 
1 1 1   -4    7   31 o  204.249   12.063  487.122   56.229   0.0000   0.0000  487.122   56.229  ?   ?   204.249   12.063 0.000000 12.06265 
1 1 1   -4    7   32 f  262.198   8.5050  795.800   51.054   0.0000   0.0000  795.800   51.054  ?   ?   262.198   8.5050 0.000000 8.504982 
1 1 1   -4    7   33 o  135.496   7.1886  212.643   22.249   0.0000   0.0000  212.643   22.249  ?   ?   135.496   7.1886 0.000000 7.188633 
1 1 1   -4    7   34 o   65.346   7.9455   50.227   11.658   0.0000   0.0000   50.227   11.658  ?   ?    65.346   7.9455 0.000000 7.945498 
1 1 1   -4    7   35 o  138.419   7.3011  223.017   23.086   0.0000   0.0000  223.017   23.086  ?   ?   138.419   7.3011 0.000000 7.301080 
1 1 1   -4    7   36 o  189.380   9.8063  423.686   42.428   0.0000   0.0000  423.686   42.428  ?   ?   189.380   9.8063 0.000000 9.806277 
1 1 1   -4    7   37 o   51.098   10.472   32.116   11.854   0.0000   0.0000   32.116   11.854  ?   ?    51.098   10.472 0.000000 10.47169 
1 1 1   -4    7   38 o   69.900   17.489   65.391   27.953   0.0000   0.0000   65.391   27.953  ?   ?    69.900   17.489 0.000000 17.48888 
1 1 1   -4    7   39 o   89.824   9.4424   97.546   19.153   0.0000   0.0000   97.546   19.153  ?   ?    89.824   9.4424 0.000000 9.442424 
1 1 1   -4    7   40 o   45.617   10.645   26.352   10.928   0.0000   0.0000   26.352   10.928  ?   ?    45.617   10.645 0.000000 10.64495 
1 1 1   -4    7   41 o   26.495   10.414   5.7362   9.2585   0.0000   0.0000   5.7362   9.2585  ?   ?    26.495   10.414 0.000000 10.41402 
1 1 1   -4    7   42 o   64.633   9.0756   51.590   13.077   0.0000   0.0000   51.590   13.077  ?   ?    64.633   9.0756 0.000000 9.075571 
1 1 1   -4    8    1 o  761.041   25.324  6699.81  441.207   0.0000   0.0000  6699.81  441.207  ?   ?   761.041   25.324 0.000000 25.32444 
1 1 1   -4    8    3 o  702.527   16.655  5679.07  268.230  5713.88  380.127  5644.55  378.546  702.916   23.623  698.622   23.670 4.294617 33.44178 
1 1 1   -4    8    4 o  573.381   13.979  3778.77  183.748  3896.92  260.613  3661.97  259.112  581.183   19.589  563.273   20.099 17.90991 28.06544 
1 1 1   -4    8    6 o  622.438   15.050  4452.90  214.744  4559.31  304.275  4347.30  303.116  628.652   21.143  613.762   21.577 14.88977 30.20926 
1 1 1   -4    8    7 o  144.004   6.7401  238.324   22.189  248.779   31.791  228.394   30.983  146.951   9.4878  140.762   9.6602 6.189438 13.54025 
1 1 1   -4    8    8 o  153.077   6.8645  269.238   24.028  300.650   34.119  238.331   33.844  161.633   9.2465  143.761   10.338 17.87189 13.87001 
1 1 1   -4    8    9 o  283.499   8.6995  922.602   56.472  863.312   79.590  982.714   80.139  273.989   12.706  292.410   11.980 -18.42117 17.46355 
1 1 1   -4    8   10 o  1109.53   25.498 14169.32  648.561 13925.35  916.708 14413.81  917.700  1096.96   36.505  1116.22   35.910 -19.26465 51.20669 
1 1 1   -4    8   11 o  949.821   22.003 10371.91  479.102 10109.54  676.944 10635.24  678.162  935.716   31.603  959.924   30.858 -24.20850 44.16969 
1 1 1   -4    8   12 o  465.372   11.985  2486.33  127.754  2566.55  179.912  2404.75  181.440  472.482   16.636  457.267   17.340 15.21524 24.03005 
1 1 1   -4    8   13 o  987.462   22.888 11217.45  518.115 11445.83  731.203 10987.16  734.257  995.210   32.092  974.841   32.903 20.36914 45.96188 
1 1 1   -4    8   14 o  176.017   7.0342  355.827   28.327   0.0000   0.0000  355.827   28.327  ?   ?   176.017   7.0342 0.000000 7.034216 
1 1 1   -4    8   15 o  926.860   30.747  9939.97  652.403   0.0000   0.0000  9939.97  652.403  ?   ?   926.860   30.747 0.000000 30.74711 
1 1 1   -4    8   16 o  543.716   19.313  3406.00  240.339   0.0000   0.0000  3406.00  240.339  ?   ?   543.716   19.313 0.000000 19.31271 
1 1 1   -4    8   17 o  963.284   32.044 10788.47  706.641   0.0000   0.0000 10788.47  706.641  ?   ?   963.284   32.044 0.000000 32.04428 
1 1 1   -4    8   18 o  443.933   11.632  2265.53  118.281   0.0000   0.0000  2265.53  118.281  ?   ?   443.933   11.632 0.000000 11.63249 
1 1 1   -4    8   19 o  180.142   7.0516  372.917   29.065   0.0000   0.0000  372.917   29.065  ?   ?   180.142   7.0516 0.000000 7.051610 
1 1 1   -4    8   20 o   68.547   6.4368   54.388   9.9965   0.0000   0.0000   54.388   9.9965  ?   ?    68.547   6.4368 0.000000 6.436803 
1 1 1   -4    8   21 f  310.841   9.0160  1111.18   64.179   0.0000   0.0000  1111.18   64.179  ?   ?   310.841   9.0160 0.000000 9.015976 
1 1 1   -4    8   22 o  205.443   9.8098  486.545   46.067   0.0000   0.0000  486.545   46.067  ?   ?   205.443   9.8098 0.000000 9.809816 
1 1 1   -4    8   23 o  116.977   8.3521  158.088   22.250   0.0000   0.0000  158.088   22.250  ?   ?   116.977   8.3521 0.000000 8.352073 
1 1 1   -4    8   24 o  653.662   16.156  4957.15  242.100   0.0000   0.0000  4957.15  242.100  ?   ?   653.662   16.156 0.000000 16.15629 
1 1 1   -4    8   26 o  338.033   9.5552  1318.28   73.971   0.0000   0.0000  1318.28   73.971  ?   ?   338.033   9.5552 0.000000 9.555195 
1 1 1   -4    8   27 o  197.007   7.3665  447.172   33.211   0.0000   0.0000  447.172   33.211  ?   ?   197.007   7.3665 0.000000 7.366516 
1 1 1   -4    8   28 o  118.834   6.6367  162.911   18.008   0.0000   0.0000  162.911   18.008  ?   ?   118.834   6.6367 0.000000 6.636698 
1 1 1   -4    8   29 f  171.361   7.0936  338.589   27.806   0.0000   0.0000  338.589   27.806  ?   ?   171.361   7.0936 0.000000 7.093635 
1 1 1   -4    8   30 o   91.237   6.7147   96.337   13.946   0.0000   0.0000   96.337   13.946  ?   ?    91.237   6.7147 0.000000 6.714737 
1 1 1   -4    8   31 o  157.952   7.2506  288.186   26.184   0.0000   0.0000  288.186   26.184  ?   ?   157.952   7.2506 0.000000 7.250626 
1 1 1   -4    8   32 o  178.836   12.260  375.386   49.959   0.0000   0.0000  375.386   49.959  ?   ?   178.836   12.260 0.000000 12.26002 
1 1 1   -4    8   33 o   54.845   15.551   36.789   20.448   0.0000   0.0000   36.789   20.448  ?   ?    54.845   15.551 0.000000 15.55114 
1 1 1   -4    8   34 o  119.961   7.1290  167.200   19.517   0.0000   0.0000  167.200   19.517  ?   ?   119.961   7.1290 0.000000 7.129003 
1 1 1   -4    8   35 o  129.309   12.752  201.207   37.311   0.0000   0.0000  201.207   37.311  ?   ?   129.309   12.752 0.000000 12.75223 
1 1 1   -4    8   36 o   54.937   8.7875   36.231   10.694   0.0000   0.0000   36.231   10.694  ?   ?    54.937   8.7875 0.000000 8.787511 
1 1 1   -4    8   37 o  125.516   9.1124  187.012   26.041   0.0000   0.0000  187.012   26.041  ?   ?   125.516   9.1124 0.000000 9.112378 
1 1 1   -4    8   38 o   82.869   9.4282   82.697   17.593   0.0000   0.0000   82.697   17.593  ?   ?    82.869   9.4282 0.000000 9.428248 
1 1 1   -4    8   39 o   38.507   10.448   18.568   9.4554   0.0000   0.0000   18.568   9.4554  ?   ?    38.507   10.448 0.000000 10.44772 
1 1 1   -4    8   40 o   99.739   7.7586  118.782   17.600   0.0000   0.0000  118.782   17.600  ?   ?    99.739   7.7586 0.000000 7.758581 
1 1 1   -4    8   41 o   53.880   8.9523   35.805   10.670   0.0000   0.0000   35.805   10.670  ?   ?    53.880   8.9523 0.000000 8.952296 
1 1 1   -4    8   42 f   94.055   7.4861  106.365   16.008   0.0000   0.0000  106.365   16.008  ?   ?    94.055   7.4861 0.000000 7.486053 
1 1 1   -4    9    2 o  725.402   24.242  6088.81  402.565   0.0000   0.0000  6088.81  402.565  ?   ?   725.402   24.242 0.000000 24.24200 
1 1 1   -4    9    4 o  296.557   12.123  1011.67   82.247   0.0000   0.0000  1011.67   82.247  ?   ?   296.557   12.123 0.000000 12.12348 
1 1 1   -4    9    5 o  170.550   6.8602  334.129   26.767  321.435   38.534  345.965   37.209  167.056   10.109  173.389   9.3963 -6.333298 13.80166 
1 1 1   -4    9    6 o  412.635   10.888  1955.32  102.905  1896.41  146.632  2012.50  144.454  405.943   15.787  418.272   15.090 -12.32852 21.83853 
1 1 1   -4    9    7 o  437.463   11.358  2197.43  113.806  2221.78  161.732  2173.55  160.171  439.495   16.080  434.690   16.101 4.804535 22.75523 
1 1 1   -4    9    8 o  564.424   13.919  3656.68  180.100  3525.62  255.600  3785.91  253.809  553.427   20.180  573.616   19.329 -20.18945 27.94374 
1 1 1   -4    9    9 f  572.001   14.030  3755.04  183.968  3946.23  260.770  3565.58  259.575  585.720   19.448  556.623   20.377 29.09650 28.16790 
1 1 1   -4    9   10 o  733.699   17.410  6181.89  292.834  5914.88  414.062  6449.07  414.197  716.499   25.248  748.349   24.175 -31.84998 34.95599 
1 1 1   -4    9   11 o  204.158   7.5420  478.576   35.238  435.996   49.502  522.317   50.172  194.638   11.141  213.148   10.298 -18.51024 15.17145 
1 1 1   -4    9   12 o  1210.06   27.704 16871.12  768.503 16379.96  1086.15 17363.52  1087.51  1188.36   39.926  1223.95   38.808 -35.59180 55.67912 
1 1 1   -4    9   13 o  299.679   8.9648  1030.93   61.519  997.345   86.470  1065.35   87.541  294.518   12.838  304.431   12.571 -9.912628 17.96775 
1 1 1   -4    9   14 o  287.925   8.7793  951.721   57.880  996.615   80.806  904.417   82.946  294.448   11.996  280.405   12.939 14.04297 17.64415 
1 1 1   -4    9   15 o  894.980   20.827  9220.08  427.311   0.0000   0.0000  9220.08  427.311  ?   ?   894.980   20.827 0.000000 20.82724 
1 1 1   -4    9   16 o  698.180   23.863  5631.09  381.378   0.0000   0.0000  5631.09  381.378  ?   ?   698.180   23.863 0.000000 23.86315 
1 1 1   -4    9   17 o  528.283   18.930  3219.92  228.887   0.0000   0.0000  3219.92  228.887  ?   ?   528.283   18.930 0.000000 18.93031 
1 1 1   -4    9   18 o  448.061   16.750  2316.43  171.745   0.0000   0.0000  2316.43  171.745  ?   ?   448.061   16.750 0.000000 16.74995 
1 1 1   -4    9   19 o  262.025   12.220  791.379   73.202   0.0000   0.0000  791.379   73.202  ?   ?   262.025   12.220 0.000000 12.22027 
1 1 1   -4    9   20 o  313.765   9.0561  1131.96   65.071   0.0000   0.0000  1131.96   65.071  ?   ?   313.765   9.0561 0.000000 9.056104 
1 1 1   -4    9   21 o  282.623   8.5889  918.612   55.583   0.0000   0.0000  918.612   55.583  ?   ?   282.623   8.5889 0.000000 8.588940 
1 1 1   -4    9   22 o  175.330   7.0385  353.589   28.233   0.0000   0.0000  353.589   28.233  ?   ?   175.330   7.0385 0.000000 7.038524 
1 1 1   -4    9   23 o  494.256   17.429  2840.26  197.169   0.0000   0.0000  2840.26  197.169  ?   ?   494.256   17.429 0.000000 17.42882 
1 1 1   -4    9   25 o  182.936   9.4254  386.550   39.394   0.0000   0.0000  386.550   39.394  ?   ?   182.936   9.4254 0.000000 9.425422 
1 1 1   -4    9   26 o   92.035   6.3731   97.809   13.363   0.0000   0.0000   97.809   13.363  ?   ?    92.035   6.3731 0.000000 6.373121 
1 1 1   -4    9   27 o  196.313   7.3998  444.107   33.242   0.0000   0.0000  444.107   33.242  ?   ?   196.313   7.3998 0.000000 7.399823 
1 1 1   -4    9   28 o  177.511   7.2642  363.271   29.498   0.0000   0.0000  363.271   29.498  ?   ?   177.511   7.2642 0.000000 7.264153 
1 1 1   -4    9   29 o  163.125   7.1109  306.929   26.528   0.0000   0.0000  306.929   26.528  ?   ?   163.125   7.1109 0.000000 7.110909 
1 1 1   -4    9   30 o  257.056   8.3374  763.469   49.066   0.0000   0.0000  763.469   49.066  ?   ?   257.056   8.3374 0.000000 8.337439 
1 1 1   -4    9   31 o  109.124   6.9089  137.766   17.195   0.0000   0.0000  137.766   17.195  ?   ?   109.124   6.9089 0.000000 6.908859 
1 1 1   -4    9   32 o   82.419   7.1638   78.987   13.401   0.0000   0.0000   78.987   13.401  ?   ?    82.419   7.1638 0.000000 7.163803 
1 1 1   -4    9   33 o   83.754   13.403   84.726   24.867   0.0000   0.0000   84.726   24.867  ?   ?    83.754   13.403 0.000000 13.40293 
1 1 1   -4    9   34 o  135.835   12.347  220.074   38.027   0.0000   0.0000  220.074   38.027  ?   ?   135.835   12.347 0.000000 12.34652 
1 1 1   -4    9   35 o   73.038   14.409   66.442   23.269   0.0000   0.0000   66.442   23.269  ?   ?    73.038   14.409 0.000000 14.40940 
1 1 1   -4    9   36 o  102.899   7.3397  124.082   17.200   0.0000   0.0000  124.082   17.200  ?   ?   102.899   7.3397 0.000000 7.339707 
1 1 1   -4    9   37 o   54.838   8.7458   36.280   10.626   0.0000   0.0000   36.280   10.626  ?   ?    54.838   8.7458 0.000000 8.745849 
1 1 1   -4    9   38 o  165.715   7.7289  324.072   29.281   0.0000   0.0000  324.072   29.281  ?   ?   165.715   7.7289 0.000000 7.728930 
1 1 1   -4    9   40 o   62.392   9.8735   48.206   13.653   0.0000   0.0000   48.206   13.653  ?   ?    62.392   9.8735 0.000000 9.873474 
1 1 1   -4    9   41 o   45.757   9.2116   26.149   9.3278   0.0000   0.0000   26.149   9.3278  ?   ?    45.757   9.2116 0.000000 9.211626 
1 1 1   -4   10    1 o  834.659   19.353  8026.67  370.299  8230.90  524.967  7824.43  522.406  842.663   27.211  821.376   27.784 21.28711 38.88954 
1 1 1   -4   10    2 o  513.871   17.826  3043.18  209.675   0.0000   0.0000  3043.18  209.675  ?   ?   513.871   17.826 0.000000 17.82594 
1 1 1   -4   10    3 o  508.488   17.710  2978.61  206.124   0.0000   0.0000  2978.61  206.124  ?   ?   508.488   17.710 0.000000 17.70974 
1 1 1   -4   10    4 f  501.934   17.557  2901.08  201.712   0.0000   0.0000  2901.08  201.712  ?   ?   501.934   17.557 0.000000 17.55718 
1 1 1   -4   10    5 o  1513.70   34.587 26562.55  1200.19 26163.81  1698.74 26959.97  1695.91  1492.60   49.715  1515.77   48.870 -23.17407 69.71267 
1 1 1   -4   10    6 o  594.877   14.433  4063.15  196.824  4065.97  279.843  4060.38  276.883  594.210   20.575  593.828   20.369 0.3819580 28.95217 
1 1 1   -4   10    7 o  439.741   11.337  2219.98  114.194  2341.89  162.763  2101.80  160.256  451.338   15.755  427.493   16.383 23.84485 22.72936 
1 1 1   -4   10    8 o  355.401   9.7993  1449.79   79.762  1558.93  113.846  1344.56  111.784  368.326   13.506  341.974   14.290 26.35223 19.66278 
1 1 1   -4   10    9 o  452.478   11.689  2350.29  121.142  2361.92  172.348  2338.93  170.312  453.249   16.615  451.044   16.499 2.205353 23.41550 
1 1 1   -4   10   10 o  728.648   24.520  6115.59  408.999   0.0000   0.0000  6115.59  408.999  ?   ?   728.648   24.520 0.000000 24.52023 
1 1 1   -4   10   11 o   70.472   9.1654   57.916   14.456   0.0000   0.0000   57.916   14.456  ?   ?    70.472   9.1654 0.000000 9.165373 
1 1 1   -4   10   12 f  588.291   14.417  3972.91  194.433  3959.05  274.765  3986.82  275.176  586.461   20.469  588.521   20.427 -2.060242 28.91770 
1 1 1   -4   10   13 o  676.538   16.250  5257.48  252.024  5202.25  355.785  5313.09  357.050  671.850   23.135  679.003   22.971 -7.153564 32.60203 
1 1 1   -4   10   14 o  170.529   7.1561  334.069   27.913  341.747   39.007  326.011   39.961  172.307   9.9169  168.242   10.412 4.064926 14.37895 
1 1 1   -4   10   15 o  936.912   21.546 10112.89  462.772   0.0000   0.0000 10112.89  462.772  ?   ?   936.912   21.546 0.000000 21.54610 
1 1 1   -4   10   16 o  545.454   13.430  3418.56  167.936   0.0000   0.0000  3418.56  167.936  ?   ?   545.454   13.430 0.000000 13.43033 
1 1 1   -4   10   17 f  396.706   15.386  1813.86  139.661   0.0000   0.0000  1813.86  139.661  ?   ?   396.706   15.386 0.000000 15.38628 
1 1 1   -4   10   18 o  573.300   20.326  3804.92  266.716   0.0000   0.0000  3804.92  266.716  ?   ?   573.300   20.326 0.000000 20.32616 
1 1 1   -4   10   19 o  347.599   14.210  1394.39  112.995   0.0000   0.0000  1394.39  112.995  ?   ?   347.599   14.210 0.000000 14.21016 
1 1 1   -4   10   20 o  511.071   13.025  3011.22  152.475   0.0000   0.0000  3011.22  152.475  ?   ?   511.071   13.025 0.000000 13.02483 
1 1 1   -4   10   21 o  274.993   8.6604  869.943   54.527   0.0000   0.0000  869.943   54.527  ?   ?   274.993   8.6604 0.000000 8.660357 
1 1 1   -4   10   22 o  388.108   10.590  1735.62   94.130   0.0000   0.0000  1735.62   94.130  ?   ?   388.108   10.590 0.000000 10.58969 
1 1 1   -4   10   23 o  399.462   10.868  1840.22   99.431   0.0000   0.0000  1840.22   99.431  ?   ?   399.462   10.868 0.000000 10.86799 
1 1 1   -4   10   24 o   24.496   8.3069   6.3808   5.5592   0.0000   0.0000   6.3808   5.5592  ?   ?    24.496   8.3069 0.000000 8.306949 
1 1 1   -4   10   25 o  393.114   14.585  1796.60  131.214   0.0000   0.0000  1796.60  131.214  ?   ?   393.114   14.585 0.000000 14.58529 
1 1 1   -4   10   26 o  120.451   8.4230  167.901   23.112   0.0000   0.0000  167.901   23.112  ?   ?   120.451   8.4230 0.000000 8.423011 
1 1 1   -4   10   27 o  323.562   9.4851  1209.06   70.280   0.0000   0.0000  1209.06   70.280  ?   ?   323.562   9.4851 0.000000 9.485117 
1 1 1   -4   10   28 o   63.132   6.5831   46.337   9.3877   0.0000   0.0000   46.337   9.3877  ?   ?    63.132   6.5831 0.000000 6.583124 
1 1 1   -4   10   29 o  180.549   7.2680  376.052   30.021   0.0000   0.0000  376.052   30.021  ?   ?   180.549   7.2680 0.000000 7.268021 
1 1 1   -4   10   30 o  205.445   7.6594  487.392   36.010   0.0000   0.0000  487.392   36.010  ?   ?   205.445   7.6594 0.000000 7.659379 
1 1 1   -4   10   31 f  303.285   12.283  1075.32   85.223   0.0000   0.0000  1075.32   85.223  ?   ?   303.285   12.283 0.000000 12.28299 
1 1 1   -4   10   32 o  139.673   7.0349  225.796   22.453   0.0000   0.0000  225.796   22.453  ?   ?   139.673   7.0349 0.000000 7.034950 
1 1 1   -4   10   33 o  126.137   7.0614  184.613   20.337   0.0000   0.0000  184.613   20.337  ?   ?   126.137   7.0614 0.000000 7.061384 
1 1 1   -4   10   34 o  193.314   7.6479  434.857   33.826   0.0000   0.0000  434.857   33.826  ?   ?   193.314   7.6479 0.000000 7.647857 
1 1 1   -4   10   35 o  150.675   12.357  273.042   42.308   0.0000   0.0000  273.042   42.308  ?   ?   150.675   12.357 0.000000 12.35680 
1 1 1   -4   10   36 o  100.004   12.652  122.444   28.357   0.0000   0.0000  122.444   28.357  ?   ?   100.004   12.652 0.000000 12.65204 
1 1 1   -4   10   37 o  194.528   13.146  465.615   58.281   0.0000   0.0000  465.615   58.281  ?   ?   194.528   13.146 0.000000 13.14637 
1 1 1   -4   10   38 o   56.039   8.4075   37.949   10.468   0.0000   0.0000   37.949   10.468  ?   ?    56.039   8.4075 0.000000 8.407514 
1 1 1   -4   10   39 o   43.316   14.538   23.625   17.028   0.0000   0.0000   23.625   17.028  ?   ?    43.316   14.538 0.000000 14.53837 
1 1 1   -4   10   40 o  105.590   14.149  145.116   33.387   0.0000   0.0000  145.116   33.387  ?   ?   105.590   14.149 0.000000 14.14860 
1 1 1   -4   11    1 o  289.067   8.2835  959.360   54.836  913.496   78.553  1002.95   76.584  281.791   12.189  295.360   11.332 -13.56937 16.64261 
1 1 1   -4   11    2 o  488.155   17.022  2743.50  190.200   0.0000   0.0000  2743.50  190.200  ?   ?   488.155   17.022 0.000000 17.02228 
1 1 1   -4   11    3 o  215.458   7.1696  532.963   35.363  536.790   51.238  529.483   48.869  216.041   10.376  214.591   9.9611 1.450317 14.38348 
1 1 1   -4   11    4 o  748.268   24.842  6459.57  425.537   0.0000   0.0000  6459.57  425.537  ?   ?   748.268   24.842 0.000000 24.84184 
1 1 1   -4   11    5 o  196.367   9.6879  443.377   43.476   0.0000   0.0000  443.377   43.476  ?   ?   196.367   9.6879 0.000000 9.687886 
1 1 1   -4   11    6 o  1057.85   34.493 12945.55  835.363   0.0000   0.0000 12945.55  835.363  ?   ?   1057.85   34.493 0.000000 34.49317 
1 1 1   -4   11    7 o  374.462   10.129  1609.48   86.870  1566.40  124.683  1650.13  121.101  369.121   14.764  378.931   13.965 -9.810760 20.32244 
1 1 1   -4   11    8 o  797.061   18.609  7297.69  340.029  7634.78  482.445  6964.95  479.316  814.040   25.885  777.305   26.939 36.73511 37.36029 
1 1 1   -4   11    9 o  621.385   15.052  4432.14  214.408  4363.46  304.742  4499.46  301.719  615.706   21.624  625.304   21.078 -9.597656 30.19742 
1 1 1   -4   11   10 o  360.484   9.9682  1491.63   82.297  1477.48  117.561  1505.21  115.245  358.496   14.334  361.880   13.918 -3.384125 19.97887 
1 1 1   -4   11   11 o  272.917   8.4965  855.021   53.093  894.285   75.915  817.428   74.282  278.926   11.900  266.629   12.185 12.29709 17.03171 
1 1 1   -4   11   12 o  1253.48   28.731 18127.01  825.600 17818.81  1168.19 18434.55  1166.96  1237.88   41.223  1259.44   40.471 -21.55273 57.76902 
1 1 1   -4   11   13 o  571.184   14.067  3746.24  184.190  3653.54  260.715  3838.60  260.253  563.180   20.227  577.358   19.692 -14.17786 28.22924 
1 1 1   -4   11   14 o  270.359   8.5358  839.290   52.837  753.178   74.533  926.285   74.914  255.805   12.750  283.844   11.537 -28.03807 17.19489 
1 1 1   -4   11   15 o  351.287   9.9105  1417.35   79.730  1466.28  111.767  1366.65  113.770  356.979   13.683  344.543   14.436 12.43640 19.89015 
1 1 1   -4   11   16 o  845.122   19.683  8237.08  381.331   0.0000   0.0000  8237.08  381.331  ?   ?   845.122   19.683 0.000000 19.68268 
1 1 1   -4   11   17 f  843.256   28.031  8285.45  541.114   0.0000   0.0000  8285.45  541.114  ?   ?   843.256   28.031 0.000000 28.03069 
1 1 1   -4   11   18 o  309.043   8.8859  1097.70   62.888   0.0000   0.0000  1097.70   62.888  ?   ?   309.043   8.8859 0.000000 8.885923 
1 1 1   -4   11   19 o  235.158   11.671  637.858   62.721   0.0000   0.0000  637.858   62.721  ?   ?   235.158   11.671 0.000000 11.67115 
1 1 1   -4   11   20 o  321.613   13.663  1195.05  100.507   0.0000   0.0000  1195.05  100.507  ?   ?   321.613   13.663 0.000000 13.66331 
1 1 1   -4   11   22 o   58.488   6.1781   39.710   8.1586   0.0000   0.0000   39.710   8.1586  ?   ?    58.488   6.1781 0.000000 6.178134 
1 1 1   -4   11   24 o  460.387   12.074  2451.14  127.318   0.0000   0.0000  2451.14  127.318  ?   ?   460.387   12.074 0.000000 12.07377 
1 1 1   -4   11   25 o  237.085   8.0282  647.660   43.570   0.0000   0.0000  647.660   43.570  ?   ?   237.085   8.0282 0.000000 8.028155 
1 1 1   -4   11   26 o  261.167   8.3115  786.409   49.699   0.0000   0.0000  786.409   49.699  ?   ?   261.167   8.3115 0.000000 8.311537 
1 1 1   -4   11   27 o  296.116   11.997  1017.73   81.268   0.0000   0.0000  1017.73   81.268  ?   ?   296.116   11.997 0.000000 11.99655 
1 1 1   -4   11   28 o  203.382   9.8525  479.115   45.800   0.0000   0.0000  479.115   45.800  ?   ?   203.382   9.8525 0.000000 9.852517 
1 1 1   -4   11   29 o  210.931   7.5908  513.468   36.645   0.0000   0.0000  513.468   36.645  ?   ?   210.931   7.5908 0.000000 7.590795 
1 1 1   -4   11   30 o  222.305   7.9059  570.983   40.226   0.0000   0.0000  570.983   40.226  ?   ?   222.305   7.9059 0.000000 7.905947 
1 1 1   -4   11   31 o  161.010   7.2566  299.783   26.716   0.0000   0.0000  299.783   26.716  ?   ?   161.010   7.2566 0.000000 7.256601 
1 1 1   -4   11   32 o  126.834   7.0957  186.444   20.549   0.0000   0.0000  186.444   20.549  ?   ?   126.834   7.0957 0.000000 7.095654 
1 1 1   -4   11   33 o   87.923   7.2233   90.123   14.431   0.0000   0.0000   90.123   14.431  ?   ?    87.923   7.2233 0.000000 7.223254 
1 1 1   -4   11   34 o   84.882   7.1556   84.212   13.794   0.0000   0.0000   84.212   13.794  ?   ?    84.882   7.1556 0.000000 7.155626 
1 1 1   -4   11   35 o   38.735   9.3612   18.338   8.2193   0.0000   0.0000   18.338   8.2193  ?   ?    38.735   9.3612 0.000000 9.361234 
1 1 1   -4   11   36 o  147.179   7.3422  253.719   24.694   0.0000   0.0000  253.719   24.694  ?   ?   147.179   7.3422 0.000000 7.342182 
1 1 1   -4   11   37 o   76.583   13.909   74.476   23.520   0.0000   0.0000   74.476   23.520  ?   ?    76.583   13.909 0.000000 13.90887 
1 1 1   -4   11   38 o   58.023   14.595   44.233   19.392   0.0000   0.0000   44.233   19.392  ?   ?    58.023   14.595 0.000000 14.59483 
1 1 1   -4   11   39 o   32.137   12.758   8.5532   14.023   0.0000   0.0000   8.5532   14.023  ?   ?    32.137   12.758 0.000000 12.75840 
1 1 1   -4   11   40 f   32.485   13.127   8.1446   15.119   0.0000   0.0000   8.1446   15.119  ?   ?    32.485   13.127 0.000000 13.12712 
1 1 1   -4   12    1 o  582.230   19.734  3904.53  263.012   0.0000   0.0000  3904.53  263.012  ?   ?   582.230   19.734 0.000000 19.73377 
1 1 1   -4   12    2 o  486.026   11.961  2711.02  133.272  2832.48  189.947  2593.25  187.036  496.218   16.722  474.724   17.215 21.49438 23.99937 
1 1 1   -4   12    3 o  283.936   8.1865  925.343   53.231  994.731   76.762  861.067   73.880  294.218   11.403  273.679   11.803 20.53897 16.41158 
1 1 1   -4   12    4 o  305.372   8.6012  1070.29   60.152  1131.57   86.717  1013.46   83.510  313.804   12.077  296.935   12.295 16.86832 17.23408 
1 1 1   -4   12    5 o  503.440   17.499  2914.51  201.651   0.0000   0.0000  2914.51  201.651  ?   ?   503.440   17.499 0.000000 17.49902 
1 1 1   -4   12    6 o  348.564   13.239  1396.16  105.596   0.0000   0.0000  1396.16  105.596  ?   ?   348.564   13.239 0.000000 13.23904 
1 1 1   -4   12    7 o  236.062   10.564  640.459   57.025   0.0000   0.0000  640.459   57.025  ?   ?   236.062   10.564 0.000000 10.56422 
1 1 1   -4   12    8 o  840.911   19.406  8124.83  374.103  8666.01  531.596  7593.85  526.563  867.118   26.775  811.377   28.353 55.74091 38.99706 
1 1 1   -4   12    9 o  808.622   18.770  7512.57  347.950  8045.77  494.125  6988.12  490.052  835.551   25.828  778.354   27.507 57.19727 37.73233 
1 1 1   -4   12   10 o  653.226   15.760  4899.75  236.006  4714.54  335.792  5080.55  331.770  639.716   22.934  664.271   21.816 -24.55457 31.65340 
1 1 1   -4   12   11 o  676.078   16.145  5249.92  250.232  5414.07  355.462  5088.65  352.323  685.519   22.650  664.496   23.164 21.02277 32.39753 
1 1 1   -4   12   12 o  418.466   11.068  2010.78  106.083  1967.82  151.209  2052.42  148.867  413.566   15.979  422.431   15.398 -8.865265 22.19087 
1 1 1   -4   12   13 o  269.044   8.4941  831.125   52.324  730.250   74.707  928.252   73.306  251.857   12.983  284.169   11.275 -32.31133 17.19567 
1 1 1   -4   12   14 o  104.455   6.5684  125.623   15.649  138.880   22.450  113.094   21.825  109.652   9.0106   98.794   9.7639 10.85722 13.28627 
1 1 1   -4   12   15 o  1103.23   25.517 14087.68  645.337 14292.16  912.712 13883.26  912.576  1105.31   36.069  1089.04   36.605 16.27148 51.38978 
1 1 1   -4   12   16 o  166.759   10.212  320.557   38.850   0.0000   0.0000  320.557   38.850  ?   ?   166.759   10.212 0.000000 10.21163 
1 1 1   -4   12   17 o  425.136   11.036  2078.78  107.465   0.0000   0.0000  2078.78  107.465  ?   ?   425.136   11.036 0.000000 11.03593 
1 1 1   -4   12   18 o  160.110   6.6403  294.689   24.320   0.0000   0.0000  294.689   24.320  ?   ?   160.110   6.6403 0.000000 6.640334 
1 1 1   -4   12   19 o  281.071   8.4021  908.342   54.077   0.0000   0.0000  908.342   54.077  ?   ?   281.071   8.4021 0.000000 8.402086 
1 1 1   -4   12   20 o   34.588   8.4457   14.298   6.6377   0.0000   0.0000   14.298   6.6377  ?   ?    34.588   8.4457 0.000000 8.445700 
1 1 1   -4   12   21 o  263.880   12.334  804.815   74.407   0.0000   0.0000  804.815   74.407  ?   ?   263.880   12.334 0.000000 12.33426 
1 1 1   -4   12   23 o  314.545   13.669  1147.45   98.326   0.0000   0.0000  1147.45   98.326  ?   ?   314.545   13.669 0.000000 13.66857 
1 1 1   -4   12   24 o   66.931   6.1532   51.897   9.3355   0.0000   0.0000   51.897   9.3355  ?   ?    66.931   6.1532 0.000000 6.153153 
1 1 1   -4   12   25 o   96.988   6.4431  108.593   14.244   0.0000   0.0000  108.593   14.244  ?   ?    96.988   6.4431 0.000000 6.443074 
1 1 1   -4   12   26 o  305.255   9.1612  1075.57   64.035   0.0000   0.0000  1075.57   64.035  ?   ?   305.255   9.1612 0.000000 9.161163 
1 1 1   -4   12   27 o  228.337   7.8780  601.275   41.176   0.0000   0.0000  601.275   41.176  ?   ?   228.337   7.8780 0.000000 7.878025 
1 1 1   -4   12   28 o  366.364   13.890  1567.17  116.445   0.0000   0.0000  1567.17  116.445  ?   ?   366.364   13.890 0.000000 13.88975 
1 1 1   -4   12   29 o  341.617   13.247  1363.26  103.545   0.0000   0.0000  1363.26  103.545  ?   ?   341.617   13.247 0.000000 13.24689 
1 1 1   -4   12   30 o  387.356   14.581  1765.01  129.247   0.0000   0.0000  1765.01  129.247  ?   ?   387.356   14.581 0.000000 14.58103 
1 1 1   -4   12   31 o   31.152   9.3293   11.381   7.1828   0.0000   0.0000   11.381   7.1828  ?   ?    31.152   9.3293 0.000000 9.329283 
1 1 1   -4   12   32 o  118.302   7.0653  162.386   19.074   0.0000   0.0000  162.386   19.074  ?   ?   118.302   7.0653 0.000000 7.065271 
1 1 1   -4   12   33 o   66.566   7.3961   52.013   11.096   0.0000   0.0000   52.013   11.096  ?   ?    66.566   7.3961 0.000000 7.396095 
1 1 1   -4   12   34 o   38.810   8.9741   18.319   7.8248   0.0000   0.0000   18.319   7.8248  ?   ?    38.810   8.9741 0.000000 8.974066 
1 1 1   -4   12   35 o  128.307   7.0110  192.235   20.544   0.0000   0.0000  192.235   20.544  ?   ?   128.307   7.0110 0.000000 7.010970 
1 1 1   -4   12   36 o   52.584   8.2085   33.217   9.5719   0.0000   0.0000   33.217   9.5719  ?   ?    52.584   8.2085 0.000000 8.208520 
1 1 1   -4   12   37 o   36.161   13.319   13.807   14.537   0.0000   0.0000   13.807   14.537  ?   ?    36.161   13.319 0.000000 13.31897 
1 1 1   -4   12   38 o   63.092   7.5492   47.604   10.702   0.0000   0.0000   47.604   10.702  ?   ?    63.092   7.5492 0.000000 7.549172 
1 1 1   -4   12   39 o   95.885   7.2194  109.183   15.753   0.0000   0.0000  109.183   15.753  ?   ?    95.885   7.2194 0.000000 7.219433 
1 1 1   -4   13    1 o  326.651   8.8817  1224.67   66.447  1223.16   94.878  1226.14   93.089  326.220   12.711  326.635   12.455 -0.4155579 17.79592 
1 1 1   -4   13    2 o  955.200   21.881 10494.12  479.133 10808.24  679.043 10182.65  676.160  967.324   30.660  938.690   31.466 28.63318 43.93358 
1 1 1   -4   13    3 o  456.424   11.370  2389.91  118.967  2500.75  169.961  2283.44  166.579  466.424   15.919  445.638   16.333 20.78555 22.80749 
1 1 1   -4   13    4 f  1510.70   34.172 26355.49  1183.45 27003.06  1675.74 25711.15  1671.55  1522.89   48.060  1485.45   49.154 37.44421 68.74519 
1 1 1   -4   13    5 f  530.245   12.945  3226.11  157.358  3263.16  224.679  3190.44  220.457  532.677   18.427  526.715   18.286 5.962402 25.95987 
1 1 1   -4   13    6 o  275.067   11.294  869.414   71.067   0.0000   0.0000  869.414   71.067  ?   ?   275.067   11.294 0.000000 11.29415 
1 1 1   -4   13    7 o  1204.58   39.086 16814.56  1077.92   0.0000   0.0000 16814.56  1077.92  ?   ?   1204.58   39.086 0.000000 39.08624 
1 1 1   -4   13    8 o  816.157   26.919  7681.26  502.967   0.0000   0.0000  7681.26  502.967  ?   ?   816.157   26.919 0.000000 26.91913 
1 1 1   -4   13    9 f  604.448   20.554  4205.58  284.390   0.0000   0.0000  4205.58  284.390  ?   ?   604.448   20.554 0.000000 20.55359 
1 1 1   -4   13   10 o  1095.94   25.204 13836.75  633.226 13755.14  898.214 13917.40  892.843  1089.28   36.020  1095.84   35.588 -6.559204 50.63533 
1 1 1   -4   13   11 o  112.760   6.4323  146.268   16.558  153.708   24.726  140.219   22.296  115.372   9.4310  110.207   8.9008 5.165176 12.96793 
1 1 1   -4   13   12 o  674.790   16.154  5233.07  249.889  5272.39  355.511  5194.67  351.319  676.023   22.973  671.035   22.871 4.987488 32.41722 
1 1 1   -4   13   13 f  339.546   13.447  1326.42  104.462   0.0000   0.0000  1326.42  104.462  ?   ?   339.546   13.447 0.000000 13.44690 
1 1 1   -4   13   14 o  411.864   10.971  1949.15  103.491  1900.85  147.569  1995.90  145.178  406.175   15.879  416.306   15.238 -10.13037 22.00747 
1 1 1   -4   13   15 o  498.462   17.886  2867.96  204.057   0.0000   0.0000  2867.96  204.057  ?   ?   498.462   17.886 0.000000 17.88649 
1 1 1   -4   13   16 o  576.316   14.200  3823.75  187.607  3946.15  265.438  3701.58  265.196  583.923   19.858  565.339   20.496 18.58362 28.53866 
1 1 1   -4   13   17 o  315.175   13.153  1145.64   94.824   0.0000   0.0000  1145.64   94.824  ?   ?   315.175   13.153 0.000000 13.15298 
1 1 1   -4   13   18 o  376.935   14.053  1640.45  121.216   0.0000   0.0000  1640.45  121.216  ?   ?   376.935   14.053 0.000000 14.05258 
1 1 1   -4   13   19 o  297.300   8.8712  1016.77   60.394   0.0000   0.0000  1016.77   60.394  ?   ?   297.300   8.8712 0.000000 8.871223 
1 1 1   -4   13   20 o  228.265   11.577  601.891   60.384   0.0000   0.0000  601.891   60.384  ?   ?   228.265   11.577 0.000000 11.57718 
1 1 1   -4   13   22 o  416.240   11.019  1999.41  105.049   0.0000   0.0000  1999.41  105.049  ?   ?   416.240   11.019 0.000000 11.01869 
1 1 1   -4   13   23 o   55.528   10.376   36.694   12.723   0.0000   0.0000   36.694   12.723  ?   ?    55.528   10.376 0.000000 10.37619 
1 1 1   -4   13   24 o  183.736   10.971  391.286   46.001   0.0000   0.0000  391.286   46.001  ?   ?   183.736   10.971 0.000000 10.97113 
1 1 1   -4   13   25 o   61.528   10.389   44.898   14.133   0.0000   0.0000   44.898   14.133  ?   ?    61.528   10.389 0.000000 10.38923 
1 1 1   -4   13   26 o  195.706   7.3354  441.414   32.851   0.0000   0.0000  441.414   32.851  ?   ?   195.706   7.3354 0.000000 7.335351 
1 1 1   -4   13   27 o  276.483   8.4804  882.304   53.687   0.0000   0.0000  882.304   53.687  ?   ?   276.483   8.4804 0.000000 8.480412 
1 1 1   -4   13   28 o   81.213   6.6829   76.428   12.332   0.0000   0.0000   76.428   12.332  ?   ?    81.213   6.6829 0.000000 6.682891 
1 1 1   -4   13   29 f  309.511   9.2397  1108.95   65.486   0.0000   0.0000  1108.95   65.486  ?   ?   309.511   9.2397 0.000000 9.239717 
1 1 1   -4   13   30 o  242.871   8.1957  682.661   45.566   0.0000   0.0000  682.661   45.566  ?   ?   242.871   8.1957 0.000000 8.195704 
1 1 1   -4   13   31 o  224.416   10.398  588.165   53.349   0.0000   0.0000  588.165   53.349  ?   ?   224.416   10.398 0.000000 10.39813 
1 1 1   -4   13   32 o  134.455   8.7949  211.190   26.960   0.0000   0.0000  211.190   26.960  ?   ?   134.455   8.7949 0.000000 8.794926 
1 1 1   -4   13   33 o   65.106   7.2907   49.796   10.695   0.0000   0.0000   49.796   10.695  ?   ?    65.106   7.2907 0.000000 7.290725 
1 1 1   -4   13   34 o   43.030   8.4523   22.375   8.0400   0.0000   0.0000   22.375   8.0400  ?   ?    43.030   8.4523 0.000000 8.452314 
1 1 1   -4   13   35 o   32.814   12.259   10.352   12.395   0.0000   0.0000   10.352   12.395  ?   ?    32.814   12.259 0.000000 12.25852 
1 1 1   -4   13   36 o   42.266   8.7996   21.847   8.2486   0.0000   0.0000   21.847   8.2486  ?   ?    42.266   8.7996 0.000000 8.799585 
1 1 1   -4   13   37 o   28.824   9.2978   9.7373   6.9903   0.0000   0.0000   9.7373   6.9903  ?   ?    28.824   9.2978 0.000000 9.297787 
1 1 1   -4   13   38 o  113.554   7.2077  152.591   18.666   0.0000   0.0000  152.591   18.666  ?   ?   113.554   7.2077 0.000000 7.207686 
1 1 1   -4   14    1 o  745.380   24.744  6401.11  422.219  6401.11  422.219   0.0000   0.0000  745.380   24.744  ?   ?  0.000000 24.74366 
1 1 1   -4   14    2 o  841.045   19.316  8127.32  372.417  8699.87  528.051  7560.69  525.313  868.844   26.543  809.593   28.348 59.25159 38.83457 
1 1 1   -4   14    3 o  612.013   14.583  4299.10  204.596  4330.97  291.075  4267.99  287.639  613.508   20.726  609.037   20.632 4.471069 29.24412 
1 1 1   -4   14    4 o  962.017   21.963 10640.52  484.375 11137.79  687.088 10149.23  682.949  982.372   30.547  937.443   31.825 44.92944 44.11307 
1 1 1   -4   14    5 o  1157.35   26.071 15421.14  691.697 16663.38  980.547 14190.68  975.885  1200.25   35.676  1106.70   38.524 93.55408 52.50632 
1 1 1   -4   14    6 o  111.041   5.9487  141.771   15.088  151.364   22.536  133.978   20.311  114.561   8.6449  107.772   8.2845 6.789291 11.97362 
1 1 1   -4   14    7 o  188.184   9.3486  407.166   40.204   0.0000   0.0000  407.166   40.204  ?   ?   188.184   9.3486 0.000000 9.348650 
1 1 1   -4   14    8 o   77.517   7.9484   69.631   13.925   0.0000   0.0000   69.631   13.925  ?   ?    77.517   7.9484 0.000000 7.948438 
1 1 1   -4   14    9 o  933.043   30.565 10065.43  652.881   0.0000   0.0000 10065.43  652.881  ?   ?   933.043   30.565 0.000000 30.56465 
1 1 1   -4   14   10 f  358.728   9.7404  1477.39   80.028  1521.88  115.922  1436.87  110.617  363.794   13.926  353.493   13.676 10.30151 19.51811 
1 1 1   -4   14   11 o  591.440   14.271  4017.92  193.495  4193.87  276.841  3849.87  270.555  603.309   20.045  577.945   20.453 25.36371 28.63745 
1 1 1   -4   14   12 o  250.640   11.014  722.497   63.130   0.0000   0.0000  722.497   63.130  ?   ?   250.640   11.014 0.000000 11.01414 
1 1 1   -4   14   13 o  405.772   10.770  1891.77  100.095  1905.85  144.109  1878.65  139.134  406.766   15.482  403.902   15.053 2.863892 21.59386 
1 1 1   -4   14   14 o  387.931   15.103  1734.52  134.053  1734.52  134.053   0.0000   0.0000  387.931   15.103  ?   ?  0.000000 15.10269 
1 1 1   -4   14   15 o  338.925   9.6330  1320.32   74.770  1297.01  107.281  1342.34  104.264  335.403   13.983  341.310   13.351 -5.906860 19.33372 
1 1 1   -4   14   16 o  218.931   7.7069  550.890   38.620  602.330   55.555  502.784   53.724  228.668   10.627  208.806   11.265 19.86208 15.48668 
1 1 1   -4   14   17 o  230.528   7.5947  610.822   40.081   0.0000   0.0000  610.822   40.081  ?   ?   230.528   7.5947 0.000000 7.594675 
1 1 1   -4   14   18 o  318.044   13.192  1168.16   95.974   0.0000   0.0000  1168.16   95.974  ?   ?   318.044   13.192 0.000000 13.19201 
1 1 1   -4   14   19 o  332.951   9.1670  1275.68   69.903   0.0000   0.0000  1275.68   69.903  ?   ?   332.951   9.1670 0.000000 9.167017 
1 1 1   -4   14   21 o  538.868   13.139  3355.98  162.306   0.0000   0.0000  3355.98  162.306  ?   ?   538.868   13.139 0.000000 13.13868 
1 1 1   -4   14   22 o  156.686   6.6905  282.602   23.976   0.0000   0.0000  282.602   23.976  ?   ?   156.686   6.6905 0.000000 6.690462 
1 1 1   -4   14   23 o  173.176   6.9082  345.303   27.370   0.0000   0.0000  345.303   27.370  ?   ?   173.176   6.9082 0.000000 6.908188 
1 1 1   -4   14   24 o  110.722   6.3554  141.362   16.064   0.0000   0.0000  141.362   16.064  ?   ?   110.722   6.3554 0.000000 6.355376 
1 1 1   -4   14   25 o  112.362   10.166  146.971   25.903   0.0000   0.0000  146.971   25.903  ?   ?   112.362   10.166 0.000000 10.16594 
1 1 1   -4   14   26 o  250.101   12.343  727.411   70.551   0.0000   0.0000  727.411   70.551  ?   ?   250.101   12.343 0.000000 12.34340 
1 1 1   -4   14   27 o  260.146   12.634  788.565   75.121   0.0000   0.0000  788.565   75.121  ?   ?   260.146   12.634 0.000000 12.63420 
1 1 1   -4   14   28 o  149.023   11.004  258.982   37.327   0.0000   0.0000  258.982   37.327  ?   ?   149.023   11.004 0.000000 11.00385 
1 1 1   -4   14   29 o  129.254   8.6699  194.019   25.541   0.0000   0.0000  194.019   25.541  ?   ?   129.254   8.6699 0.000000 8.669949 
1 1 1   -4   14   30 o  119.582   6.6631  165.425   18.194   0.0000   0.0000  165.425   18.194  ?   ?   119.582   6.6631 0.000000 6.663135 
1 1 1   -4   14   31 o  236.410   8.1380  648.712   44.039   0.0000   0.0000  648.712   44.039  ?   ?   236.410   8.1380 0.000000 8.137992 
1 1 1   -4   14   32 o   50.502   7.6449   30.244   8.5742   0.0000   0.0000   30.244   8.5742  ?   ?    50.502   7.6449 0.000000 7.644930 
1 1 1   -4   14   33 o   88.735   11.654   94.847   23.133   0.0000   0.0000   94.847   23.133  ?   ?    88.735   11.654 0.000000 11.65357 
1 1 1   -4   14   34 o   65.114   8.8164   50.611   12.822   0.0000   0.0000   50.611   12.822  ?   ?    65.114   8.8164 0.000000 8.816377 
1 1 1   -4   14   35 o   78.723   8.7980   73.883   15.607   0.0000   0.0000   73.883   15.607  ?   ?    78.723   8.7980 0.000000 8.798047 
1 1 1   -4   14   36 f   76.259   7.1547   68.703   12.362   0.0000   0.0000   68.703   12.362  ?   ?    76.259   7.1547 0.000000 7.154750 
1 1 1   -4   14   37 o   38.926   8.6902   18.694   7.5583   0.0000   0.0000   18.694   7.5583  ?   ?    38.926   8.6902 0.000000 8.690227 
1 1 1   -4   15    1 o  653.390   21.951  4914.15  328.326  4914.15  328.326   0.0000   0.0000  653.390   21.951  ?   ?  0.000000 21.95082 
1 1 1   -4   15    2 o  1416.22   45.929 23328.61  1489.17 23328.61  1489.17   0.0000   0.0000  1416.22   45.929  ?   ?  0.000000 45.92919 
1 1 1   -4   15    3 o  1156.13   37.613 15480.00  995.564 15480.00  995.564   0.0000   0.0000  1156.13   37.613  ?   ?  0.000000 37.61341 
1 1 1   -4   15    4 o  769.407   18.007  6800.45  317.608  6631.33  451.170  6966.59  447.186  758.438   25.987  777.540   25.121 -19.10211 36.14431 
1 1 1   -4   15    5 o  772.638   17.936  6858.14  317.694  7083.89  451.592  6636.95  447.016  783.994   25.159  758.736   25.737 25.25824 35.99156 
1 1 1   -4   15    6 o  763.263   17.828  6693.29  311.950  6731.47  443.694  6655.98  438.675  764.102   25.365  759.826   25.219 4.275879 35.76864 
1 1 1   -4   15    7 o  690.066   16.291  5469.60  257.714  5498.66  367.223  5441.41  361.764  690.769   23.223  687.195   22.996 3.573914 32.68230 
1 1 1   -4   15    8 o  449.228   11.377  2317.19  117.065  2343.91  168.241  2292.11  162.993  451.402   16.285  446.412   15.953 4.989960 22.79647 
1 1 1   -4   15    9 o  388.914   14.245  1739.36  126.788   0.0000   0.0000  1739.36  126.788  ?   ?   388.914   14.245 0.000000 14.24497 
1 1 1   -4   15   10 o  585.024   19.906  3944.05  266.578   0.0000   0.0000  3944.05  266.578  ?   ?   585.024   19.906 0.000000 19.90601 
1 1 1   -4   15   11 o  641.358   15.321  4728.58  225.266  4824.47  322.043  4636.71  315.215  646.518   21.760  633.805   21.727 12.71326 30.74959 
1 1 1   -4   15   12 o  979.001   22.280 11066.57  500.023 11935.35  711.117 10216.97  703.228  1012.97   30.658  936.141   32.819 76.82507 44.91133 
1 1 1   -4   15   13 o  469.278   11.916  2532.24  128.083  2586.55  184.643  2481.87  177.824  473.510   17.038  463.867   16.750 9.643555 23.89229 
1 1 1   -4   15   14 o  876.929   20.428  8892.23  410.676  9129.08  584.209  8660.85  577.417  884.247   28.859  861.008   29.297 23.23914 41.12317 
1 1 1   -4   15   15 f  242.398   8.0391  675.298   44.610  598.143   65.481  742.124   60.940  227.646   12.596  253.890   10.493 -26.24315 16.39424 
1 1 1   -4   15   16 o  332.564   9.5313  1272.06   72.590  1207.33  104.949  1331.42  100.511  323.307   14.195  339.761   12.928 -16.45374 19.19949 
1 1 1   -4   15   17 o  167.305   6.9839  321.908   26.727  345.780   38.929  300.623   36.760  173.134   9.8489  161.379   9.9853 11.75470 14.02520 
1 1 1   -4   15   18 o  290.609   12.362  975.250   82.169   0.0000   0.0000  975.250   82.169  ?   ?   290.609   12.362 0.000000 12.36205 
1 1 1   -4   15   20 o  301.224   12.790  1049.74   88.122   0.0000   0.0000  1049.74   88.122  ?   ?   301.224   12.790 0.000000 12.79042 
1 1 1   -4   15   22 o  236.825   11.542  649.460   62.475   0.0000   0.0000  649.460   62.475  ?   ?   236.825   11.542 0.000000 11.54222 
1 1 1   -4   15   27 o   95.311   6.4358  105.010   13.980   0.0000   0.0000  105.010   13.980  ?   ?    95.311   6.4358 0.000000 6.435839 
1 1 1   -4   15   30 o   96.152   10.672  109.098   23.128   0.0000   0.0000  109.098   23.128  ?   ?    96.152   10.672 0.000000 10.67202 
1 1 1   -4   15   31 o  101.683   10.818  122.472   24.831   0.0000   0.0000  122.472   24.831  ?   ?   101.683   10.818 0.000000 10.81801 
1 1 1   -4   15   32 o  137.987   11.127  226.012   34.899   0.0000   0.0000  226.012   34.899  ?   ?   137.987   11.127 0.000000 11.12680 
1 1 1   -4   15   33 o   26.720   8.1873   8.3660   5.4881   0.0000   0.0000   8.3660   5.4881  ?   ?    26.720   8.1873 0.000000 8.187310 
1 1 1   -4   15   34 o   29.581   11.230   7.8004   10.495   0.0000   0.0000   7.8004   10.495  ?   ?    29.581   11.230 0.000000 11.22986 
1 1 1   -4   15   35 o  108.481   8.8433  139.896   21.802   0.0000   0.0000  139.896   21.802  ?   ?   108.481   8.8433 0.000000 8.843276 
1 1 1   -4   15   36 o   46.497   8.0077   26.177   8.2276   0.0000   0.0000   26.177   8.2276  ?   ?    46.497   8.0077 0.000000 8.007726 
1 1 1   -4   16    1 o  432.882   10.864  2150.97  107.725  2305.32  153.090  1999.58  151.613  447.876   14.931  417.007   15.889 30.86832 21.80352 
1 1 1   -4   16    2 o  664.027   15.636  5062.77  238.022  5154.83  337.650  4971.83  335.588  669.110   22.043  657.077   22.311 12.03302 31.36341 
1 1 1   -4   16    3 o  421.687   15.339  2044.38  148.036  2044.38  148.036   0.0000   0.0000  421.687   15.339  ?   ?  0.000000 15.33916 
1 1 1   -4   16    4 o  1252.15   40.763 18214.61  1168.54 18214.61  1168.54   0.0000   0.0000  1252.15   40.763  ?   ?  0.000000 40.76320 
1 1 1   -4   16    5 o   38.722   6.6759   17.684   5.7121   14.184   8.3062   20.824   7.8678   34.761   9.9299   41.857   8.4902 -7.095905 13.06473 
1 1 1   -4   16    6 o  888.123   20.540  9073.05  418.182  9073.35  593.907  9072.75  588.921  886.050   29.279  886.082   29.032 -0.3204346E-01 41.23223 
1 1 1   -4   16    7 o  606.399   14.622  4223.13  203.272  4091.88  290.177  4349.60  284.838  595.878   21.277  614.534   20.246 -18.65558 29.37028 
1 1 1   -4   16    8 o  229.182   7.3649  602.998   38.644  671.225   56.982  544.896   52.584  241.643   10.310  217.655   10.570 23.98781 14.76581 
1 1 1   -4   16    9 o  990.900   22.858 11321.01  519.240 11305.31  737.564 11336.44  731.110  986.685   32.653  988.175   32.317 -1.489502 45.94139 
1 1 1   -4   16   10 o  697.464   23.292  5621.36  371.887   0.0000   0.0000  5621.36  371.887  ?   ?   697.464   23.292 0.000000 23.29161 
1 1 1   -4   16   11 o  159.160   8.8063  291.595   32.006   0.0000   0.0000  291.595   32.006  ?   ?   159.160   8.8063 0.000000 8.806291 
1 1 1   -4   16   12 o  783.017   18.192  7070.26  326.556  7440.06  466.001  6713.45  457.750  800.551   25.424  760.072   26.311 40.47858 36.58745 
1 1 1   -4   16   13 o  788.079   18.442  7170.80  333.185  7372.05  475.545  6976.75  466.962  795.766   26.103  773.998   26.356 21.76758 37.09461 
1 1 1   -4   16   14 o  445.676   11.457  2285.65  116.962  2326.87  169.538  2248.22  161.568  448.739   16.509  441.189   16.001 7.550751 22.99081 
1 1 1   -4   16   15 o   63.638   6.1773   46.907   8.8987   46.214   14.104   47.365   11.470   62.609   10.176   63.724   8.0296 -1.115112 12.96211 
1 1 1   -4   16   16 o  127.522   6.5115  187.139   18.972  162.471   28.930  205.754   25.131  118.349   10.781  133.579   8.2471 -15.23097 13.57397 
1 1 1   -4   16   17 f   45.958   6.4533   24.720   6.6119   28.161   10.608   22.533   8.4551   48.611   9.8571   43.502   8.7813 5.109348 13.20133 
1 1 1   -4   16   20 o  129.238   9.1137  193.208   26.828   0.0000   0.0000  193.208   26.828  ?   ?   129.238   9.1137 0.000000 9.113668 
1 1 1   -4   16   21 o  203.141   10.499  477.244   48.726   0.0000   0.0000  477.244   48.726  ?   ?   203.141   10.499 0.000000 10.49892 
1 1 1   -4   16   29 o   92.781   8.2940  100.409   17.455   0.0000   0.0000  100.409   17.455  ?   ?    92.781   8.2940 0.000000 8.293959 
1 1 1   -4   16   30 o  151.968   10.928  271.589   37.816   0.0000   0.0000  271.589   37.816  ?   ?   151.968   10.928 0.000000 10.92781 
1 1 1   -4   16   31 o  123.879   10.917  181.773   30.687   0.0000   0.0000  181.773   30.687  ?   ?   123.879   10.917 0.000000 10.91722 
1 1 1   -4   16   32 o  120.864   10.975  173.985   30.077   0.0000   0.0000  173.985   30.077  ?   ?   120.864   10.975 0.000000 10.97474 
1 1 1   -4   16   33 o   24.849   8.5708   6.6186   5.9234   0.0000   0.0000   6.6186   5.9234  ?   ?    24.849   8.5708 0.000000 8.570778 
1 1 1   -4   16   34 o   95.022   11.083  109.373   23.690   0.0000   0.0000  109.373   23.690  ?   ?    95.022   11.083 0.000000 11.08322 
1 1 1   -4   16   35 o   74.545   11.379   68.496   18.830   0.0000   0.0000   68.496   18.830  ?   ?    74.545   11.379 0.000000 11.37896 
1 1 1   -4   17    1 o  203.712   6.8192  476.370   31.801  515.280   45.456  439.071   44.505  211.746   9.3876  195.391   9.9688 16.35500 13.69324 
1 1 1   -4   17    2 o  167.693   6.3729  322.898   24.455  302.716   35.115  341.905   34.077  162.177   9.4865  172.443   8.6477 -10.26604 12.83652 
1 1 1   -4   17    3 o  771.795   17.945  6845.63  317.502  6989.34  450.303  6703.55  447.738  778.448   25.267  762.276   25.659 16.17267 36.01078 
1 1 1   -4   17    4 o  330.086   12.971  1252.62   97.963  1252.62   97.963   0.0000   0.0000  330.086   12.971  ?   ?  0.000000 12.97133 
1 1 1   -4   17    5 o  496.059   17.558  2832.07  199.352  2832.07  199.352   0.0000   0.0000  496.059   17.558  ?   ?  0.000000 17.55796 
1 1 1   -4   17    6 o  556.873   13.427  3560.91  171.410  3692.34  244.766  3434.42  240.122  566.250   18.882  546.048   19.212 20.20264 26.93781 
1 1 1   -4   17    7 o  294.514   8.4192  995.793   56.785  1047.57   82.576  949.340   78.213  301.844   11.957  287.324   11.900 14.51950 16.86969 
1 1 1   -4   17    8 o  212.951   7.2534  520.727   35.358  468.411   52.171  565.169   48.086  201.678   11.330  221.728   9.4820 -20.05020 14.77404 
1 1 1   -4   17    9 o  362.425   9.7823  1508.70   81.201  1458.90  117.686  1553.96  112.184  355.949   14.452  367.502   13.338 -11.55280 19.66658 
1 1 1   -4   17   10 o  245.178   7.7849  690.400   43.700  664.358   64.746  712.190   59.225  240.188   11.795  248.828   10.406 -8.640366 15.72878 
1 1 1   -4   17   11 o  640.354   21.601  4747.47  316.641   0.0000   0.0000  4747.47  316.641  ?   ?   640.354   21.601 0.000000 21.60079 
1 1 1   -4   17   12 o  161.328   8.8220  299.729   32.503   0.0000   0.0000  299.729   32.503  ?   ?   161.328   8.8220 0.000000 8.821963 
1 1 1   -4   17   13 f  179.834   6.8218  371.662   28.073  431.708   42.993  327.032   37.065  193.596   9.7183  168.439   9.6392 25.15710 13.68793 
1 1 1   -4   17   14 o  387.624   10.389  1728.86   92.233  1704.85  134.801  1749.99  126.472  384.051   15.342  389.343   14.193 -5.292542 20.90047 
1 1 1   -4   17   15 o   31.032   6.7548   11.485   4.6686   13.477   8.1369   10.507   5.7002   33.919   9.8710   29.773   8.1262 4.146379 12.78561 
1 1 1   -4   17   16 o  131.656   6.4379  199.453   19.372  194.111   30.137  203.214   25.287  129.486   10.236  132.720   8.3537 -3.234024 13.21207 
1 1 1   -4   17   17 o   87.572   9.8326   89.342   19.399   89.342   19.399   0.0000   0.0000   87.572   9.8326  ?   ?  0.000000 9.832620 
1 1 1   -4   17   18 o  194.026   10.793  435.067   47.816  435.067   47.816   0.0000   0.0000  194.026   10.793  ?   ?  0.000000 10.79278 
1 1 1   -4   18    1 o  630.702   14.962  4568.53  216.321  4516.42  306.472  4620.27  305.379  626.090   21.384  633.303   21.064 -7.213379 30.01599 
1 1 1   -4   18    2 o  367.740   9.6910  1552.48   81.626  1464.21  116.110  1638.72  114.775  356.797   14.224  377.572   13.281 -20.77487 19.46028 
1 1 1   -4   18    3 o  267.487   7.8888  821.322   48.321  833.733   69.258  809.550   67.451  269.300   11.243  265.368   11.112 3.931915 15.80800 
1 1 1   -4   18    4 o  254.245   7.7607  742.073   45.180  656.838   65.031  821.599   62.815  238.914   11.911  267.388   10.267 -28.47359 15.72509 
1 1 1   -4   18    5 o  395.920   14.778  1803.56  133.892  1803.56  133.892   0.0000   0.0000  395.920   14.778  ?   ?  0.000000 14.77784 
1 1 1   -4   18    6 o  351.783   13.681  1423.82  110.119  1423.82  110.119   0.0000   0.0000  351.783   13.681  ?   ?  0.000000 13.68100 
1 1 1   -4   18    7 o  258.001   7.8006  764.302   46.084  822.132   67.213  712.997   63.307  267.372   10.989  248.952   11.121 18.42056 15.63441 
1 1 1   -4   18    8 f   70.139   5.8042   56.803   9.2491   80.189   14.059   38.958   12.281   83.275   7.4428   57.479   9.6627 25.79570 12.19682 
1 1 1   -4   18    9 f  394.267   10.333  1786.39   93.317  1791.50  134.809  1781.70  129.303  394.275   14.942  393.273   14.366 1.001770 20.72802 
1 1 1   -4   18   10 o  221.052   7.3236  561.319   37.061  589.870   55.043  537.641   50.126  226.342   10.638  216.112   10.146 10.22989 14.70064 
1 1 1   -4   18   11 o  226.606   7.3525  589.952   38.144  694.210   57.163  506.263   51.215  245.594   10.175  209.611   10.693 35.98209 14.76085 
1 1 1   -4   18   12 o  582.866   19.913  3939.46  265.680   0.0000   0.0000  3939.46  265.680  ?   ?   582.866   19.913 0.000000 19.91265 
1 1 1   -4   18   13 o  742.719   24.930  6447.07  423.875   0.0000   0.0000  6447.07  423.875  ?   ?   742.719   24.930 0.000000 24.93042 
1 1 1   -4   18   14 o  468.136   11.940  2525.53  128.034  2513.74  185.865  2536.18  176.622  465.626   17.443  467.985   16.489 -2.359619 24.00325 
1 1 1   -4   18   15 o  402.676   10.756  1867.88   99.202  1800.19  145.183  1927.16  135.866  394.086   16.104  408.185   14.543 -14.09830 21.69886 
1 1 1   -4   18   16 o  286.987   12.888  952.297   84.575  952.297   84.575   0.0000   0.0000  286.987   12.888  ?   ?  0.000000 12.88812 
1 1 1   -4   18   17 o  230.034   7.7085  608.818   40.593  588.788   61.521  624.262   54.021  225.618   11.937  232.619   10.155 -7.000366 15.67197 
1 1 1   -4   18   18 o  159.223   10.389  293.392   37.715  293.392   37.715   0.0000   0.0000  159.223   10.389  ?   ?  0.000000 10.38943 
1 1 1   -4   19    1 o  519.526   12.663  3099.02  150.818  2953.58  213.628  3243.55  212.952  506.373   18.434  530.801   17.525 -24.42801 25.43448 
1 1 1   -4   19    2 o  479.249   11.850  2636.75  130.188  2605.93  184.757  2667.15  183.477  475.751   16.967  481.354   16.652 -5.602661 23.77379 
1 1 1   -4   19    3 o  289.834   8.2455  964.421   54.730  1040.63   78.200  891.252   76.623  300.868   11.358  278.350   12.036 22.51813 16.54945 
1 1 1   -4   19    4 o  460.828   11.509  2438.25  121.584  2458.03  173.201  2419.03  170.718  462.008   16.379  458.337   16.274 3.670532 23.08907 
1 1 1   -4   19    5 o  633.636   14.987  4616.44  217.701  4905.72  309.654  4333.70  306.128  651.933   20.746  612.472   21.838 39.46069 30.12112 
1 1 1   -4   19    6 o   87.054   8.8461   87.866   17.409   87.866   17.409   0.0000   0.0000   87.054   8.8461  ?   ?  0.000000 8.846133 
1 1 1   -4   19    7 o  240.459   11.101  665.589   61.027  665.589   61.027   0.0000   0.0000  240.459   11.101  ?   ?  0.000000 11.10088 
1 1 1   -4   19    8 o  1075.84   24.859 13429.05  613.090 13386.26  869.776 13471.30  864.330  1066.82   35.615  1070.47   35.270 -3.649170 50.12321 
1 1 1   -4   19    9 o  563.721   13.603  3657.49  175.791  3843.31  251.508  3480.01  245.802  576.419   19.060  548.327   19.586 28.09131 27.32900 
1 1 1   -4   19   10 f  473.493   17.217  2592.15  186.572  2592.15  186.572   0.0000   0.0000  473.493   17.217  ?   ?  0.000000 17.21698 
1 1 1   -4   19   11 o  108.424   6.1105  135.315   15.127  137.577   23.327  133.674   19.871  109.017   9.4263  107.588   8.1165 1.429016 12.43917 
1 1 1   -4   19   12 o   96.670   6.1992  107.683   13.666   67.719   21.414  135.141   17.750   75.645   12.805  108.258   7.1930 -32.61288 14.68684 
1 1 1   -4   19   13 o  497.356   17.418  2868.41  198.283   0.0000   0.0000  2868.41  198.283  ?   ?   497.356   17.418 0.000000 17.41762 
1 1 1   -4   19   14 o  151.628   8.6865  265.142   30.068   0.0000   0.0000  265.142   30.068  ?   ?   151.628   8.6865 0.000000 8.686537 
1 1 1   -4   19   15 o  113.388   8.1348  148.525   21.005   0.0000   0.0000  148.525   21.005  ?   ?   113.388   8.1348 0.000000 8.134795 
1 1 1   -4   19   16 f  147.592   6.5324  250.653   22.047  284.062   34.443  227.460   28.697  156.805   9.6280  140.332   8.9673 16.47292 13.15720 
1 1 1   -4   20    1 o  588.831   14.075  3984.72  189.998  4234.40  269.087  3736.47  268.311  605.977   19.395  568.972   20.605 37.00549 28.29722 
1 1 1   -4   20    2 o  523.864   12.737  3152.82  152.967  3309.58  216.913  2997.75  215.746  535.874   17.681  509.843   18.490 26.03107 25.58320 
1 1 1   -4   20    3 o  411.338   15.025  1948.62  141.444  1948.62  141.444   0.0000   0.0000  411.338   15.025  ?   ?  0.000000 15.02511 
1 1 1   -4   20    4 o  270.034   7.9900  837.424   49.407  814.353   70.827  859.289   68.954  265.994   11.644  273.305   11.028 -7.310547 16.03726 
1 1 1   -4   20    5 o  128.422   6.0597  189.584   17.790  203.217   25.996  177.577   24.396  132.786   8.5861  124.086   8.6301 8.700165 12.17376 
1 1 1   -4   20    6 o  171.603   6.6104  338.330   25.956  323.717   37.977  351.140   35.557  167.596   9.9290  174.662   8.9098 -7.066284 13.34057 
1 1 1   -4   20    7 o  390.504   14.774  1758.84  132.019  1758.84  132.019   0.0000   0.0000  390.504   14.774  ?   ?  0.000000 14.77396 
1 1 1   -4   20    8 o  111.563   9.0473  143.882   22.940  143.882   22.940   0.0000   0.0000  111.563   9.0473  ?   ?  0.000000 9.047340 
1 1 1   -4   20    9 o  973.875   22.616 11021.83  504.922 11115.78  716.958 10929.38  711.210  970.684   32.264  962.490   32.279 8.193665 45.63878 
1 1 1   -4   20   10 o  233.740   7.5187  627.938   40.236  667.223   59.281  594.381   54.788  240.613   10.775  227.098   10.553 13.51479 15.08147 
1 1 1   -4   20   11 o  125.317   6.2706  180.689   17.957  163.877   27.313  193.488   23.832  118.947   10.112  129.538   8.0654 -10.59109 12.93488 
1 1 1   -4   20   12 o  149.907   6.5180  258.460   22.346  270.441   34.168  249.506   29.539  153.030   9.7911  147.072   8.8014 5.957565 13.16552 
1 1 1   -4   20   13 f  253.308   10.820  740.188   62.688   0.0000   0.0000  740.188   62.688  ?   ?   253.308   10.820 0.000000 10.82031 
1 1 1   -4   20   15 o  491.053   18.193  2809.89  204.449  2809.89  204.449   0.0000   0.0000  491.053   18.193  ?   ?  0.000000 18.19320 
1 1 1   -4   20   16 o  361.051   14.771  1513.50  121.997  1513.50  121.997   0.0000   0.0000  361.051   14.771  ?   ?  0.000000 14.77071 
1 1 1   -4   20   17 o  139.395   8.5700  224.484   27.254   0.0000   0.0000  224.484   27.254  ?   ?   139.395   8.5700 0.000000 8.569994 
1 1 1   -4   20   18 o  193.062   11.206  431.983   49.384  431.983   49.384   0.0000   0.0000  193.062   11.206  ?   ?  0.000000 11.20627 
1 1 1   -4   21    1 o  539.635   18.582  3362.04  229.534   0.0000   0.0000  3362.04  229.534  ?   ?   539.635   18.582 0.000000 18.58216 
1 1 1   -4   21    2 o  314.282   8.7095  1134.63   62.689  1219.54   89.325  1052.21   88.001  325.530   11.990  302.261   12.729 23.26901 17.48662 
1 1 1   -4   21    3 o  299.845   8.4612  1032.82   58.102  1051.67   82.796  1014.53   81.557  302.238   11.973  296.841   12.010 5.396851 16.95874 
1 1 1   -4   21    4 o  252.134   7.7147  730.283   44.539  684.633   63.812  773.649   62.195  243.788   11.450  259.283   10.485 -15.49571 15.52551 
1 1 1   -4   21    5 o  207.759   7.0273  495.885   33.421  517.891   48.273  475.627   46.317  212.086   9.9565  203.227   9.9721 8.859344 14.09168 
1 1 1   -4   21    6 o  142.638   6.2432  233.881   20.365  257.204   29.944  213.808   27.779  149.396   8.7820  136.148   8.9501 13.24846 12.53905 
1 1 1   -4   21    7 o  302.672   8.6528  1053.06   59.977  1031.15   86.612  1073.25   83.135  299.016   12.664  305.177   11.906 -6.160217 17.38189 
1 1 1   -4   21    8 o  198.974   10.333  456.450   46.969  456.450   46.969   0.0000   0.0000  198.974   10.333  ?   ?  0.000000 10.33254 
1 1 1   -4   21    9 o  302.973   12.676  1059.41   87.845  1059.41   87.845   0.0000   0.0000  302.973   12.676  ?   ?  0.000000 12.67575 
1 1 1   -4   21   10 o  289.988   8.4168  967.096   55.894  1044.25   81.529  898.677   76.778  300.864   11.844  279.043   12.031 21.82098 16.88233 
1 1 1   -4   21   11 o   63.891   6.0605   47.275   8.7705   48.195   13.728   46.640   11.400   64.023   9.6537   63.205   8.0504 0.8174820 12.56986 
1 1 1   -4   21   12 o  129.811   6.2220  193.898   18.462  255.975   28.273  147.753   24.376  148.999   8.3102  112.933   9.5037 36.06632 12.62455 
1 1 1   -4   21   13 o  161.765   6.7044  301.051   24.808  313.597   37.878  291.626   32.830  164.733   10.078  158.965   9.0461 5.767868 13.54280 
1 1 1   -4   21   15 o  151.240   8.7919  264.138   30.351   0.0000   0.0000  264.138   30.351  ?   ?   151.240   8.7919 0.000000 8.791928 
1 1 1   -4   21   16 f  201.367   9.7521  468.414   44.884   0.0000   0.0000  468.414   44.884  ?   ?   201.367   9.7521 0.000000 9.752086 
1 1 1   -4   21   17 o  277.097   12.865  891.147   81.499  891.147   81.499   0.0000   0.0000  277.097   12.865  ?   ?  0.000000 12.86489 
1 1 1   -4   21   18 o  102.606   10.220  122.704   23.720  122.704   23.720   0.0000   0.0000  102.606   10.220  ?   ?  0.000000 10.21989 
1 1 1   -4   21   19 o   76.652   10.134   68.999   17.372   68.999   17.372   0.0000   0.0000   76.652   10.134  ?   ?  0.000000 10.13445 
1 1 1   -4   22    1 o  730.333   24.460  6203.81  408.951   0.0000   0.0000  6203.81  408.951  ?   ?   730.333   24.460 0.000000 24.46046 
1 1 1   -4   22    2 o  486.337   17.063  2733.26  189.943   0.0000   0.0000  2733.26  189.943  ?   ?   486.337   17.063 0.000000 17.06318 
1 1 1   -4   22    3 o  621.535   14.793  4452.40  210.781  4816.46  298.802  4091.79  297.383  644.594   20.246  593.508   21.895 51.08685 29.82056 
1 1 1   -4   22    4 o   45.832   6.5275   24.589   6.6647   21.370   10.119   27.055   8.8571   42.287   10.489   47.844   8.3807 -5.557163 13.42624 
1 1 1   -4   22    5 o  534.216   13.045  3287.11  159.752  3345.79  227.200  3229.74  224.669  537.348   18.471  527.898   18.594 9.450256 26.20933 
1 1 1   -4   22    6 o  116.248   6.0488  155.488   16.064  158.247   23.611  153.109   21.920  117.025   8.8670  115.151   8.3605 1.874054 12.18694 
1 1 1   -4   22    7 o   73.418   5.8902   62.251   9.8306   65.337   14.566   59.669   13.322   74.916   8.6397   71.598   8.2681 3.317245 11.95850 
1 1 1   -4   22    8 o  190.595   6.8690  417.610   29.964  456.695   43.998  383.804   40.919  199.048   9.6711  182.416   9.8213 16.63222 13.78362 
1 1 1   -4   22    9 o  160.766   9.7676  298.402   35.828  298.402   35.828   0.0000   0.0000  160.766   9.7676  ?   ?  0.000000 9.767570 
1 1 1   -4   22   10 o  455.679   16.784  2410.34  175.029  2410.34  175.029   0.0000   0.0000  455.679   16.784  ?   ?  0.000000 16.78401 
1 1 1   -4   22   11 o  164.615   6.6268  311.696   24.957  340.567   37.315  288.331   33.569  171.777   9.5131  158.037   9.3070 13.73975 13.30863 
1 1 1   -4   22   12 o  370.643   9.9576  1582.97   84.531  1645.57  122.702  1526.42  116.621  376.882   14.227  363.012   14.040 13.87003 19.98872 
1 1 1   -4   22   13 o  137.988   10.030  220.495   31.512  220.495   31.512   0.0000   0.0000  137.988   10.030  ?   ?  0.000000 10.03018 
1 1 1   -4   22   14 o  142.558   8.6840  234.771   28.245   0.0000   0.0000  234.771   28.245  ?   ?   142.558   8.6840 0.000000 8.683970 
1 1 1   -4   22   15 o  315.303   12.469  1151.89   89.950   0.0000   0.0000  1151.89   89.950  ?   ?   315.303   12.469 0.000000 12.46903 
1 1 1   -4   22   16 o   49.330   10.781   29.184   11.851   29.184   11.851   0.0000   0.0000   49.330   10.781  ?   ?  0.000000 10.78123 
1 1 1   -4   22   17 o  199.916   11.398  463.670   52.020  463.670   52.020   0.0000   0.0000  199.916   11.398  ?   ?  0.000000 11.39790 
1 1 1   -4   23    1 o  518.646   12.686  3097.48  150.827  3247.00  213.514  2948.55  213.089  529.606   17.611  504.405   18.459 25.20084 25.51244 
1 1 1   -4   23    2 o  374.985   13.951  1623.30  119.715   0.0000   0.0000  1623.30  119.715  ?   ?   374.985   13.951 0.000000 13.95069 
1 1 1   -4   23    3 o  267.918   11.195  827.396   68.609   0.0000   0.0000  827.396   68.609  ?   ?   267.918   11.195 0.000000 11.19536 
1 1 1   -4   23    4 o  311.957   8.7123  1119.11   62.245  1194.39   88.811  1046.42   87.265  321.817   12.059  301.096   12.671 20.72110 17.49233 
1 1 1   -4   23    5 o  410.680   10.602  1941.97   99.729  1971.16  142.167  1913.68  139.936  412.817   15.048  406.750   15.033 6.067169 21.27041 
1 1 1   -4   23    6 o  258.270   7.8338  766.983   46.328  831.858   66.753  706.695   64.349  268.601   10.863  247.462   11.374 21.13905 15.72797 
1 1 1   -4   23    7 o  216.011   7.2618  536.530   35.909  532.220   52.196  540.404   49.479  214.753   10.635  216.486   9.9968 -1.733475 14.59623 
1 1 1   -4   23    8 o   42.707   6.4740   21.414   6.1398   24.175   9.2695   19.256   8.1954   45.024   9.2891   40.127   9.1172 4.897121 13.01580 
1 1 1   -4   23    9 o  289.082   8.4634  961.662   56.027  977.190   81.244  947.581   77.367  290.793   12.215  286.423   11.808 4.370758 16.98904 
1 1 1   -4   23   10 o  210.577   10.726  512.255   51.606  512.255   51.606   0.0000   0.0000  210.577   10.726  ?   ?  0.000000 10.72569 
1 1 1   -4   23   11 o  135.272   9.6406  211.756   29.700  211.756   29.700   0.0000   0.0000  135.272   9.6406  ?   ?  0.000000 9.640586 
1 1 1   -4   23   12 o  449.889   16.768  2358.16  172.630  2358.16  172.630   0.0000   0.0000  449.889   16.768  ?   ?  0.000000 16.76769 
1 1 1   -4   23   13 o  148.330   6.6065  253.325   22.408  253.408   34.079  253.261   29.742  147.912   10.111  148.055   8.8027 -0.1434631 13.40613 
1 1 1   -4   23   14 o  250.242   10.876  724.429   62.243   0.0000   0.0000  724.429   62.243  ?   ?   250.242   10.876 0.000000 10.87611 
1 1 1   -4   23   15 o   38.439   6.7795   17.488   5.7558   13.427   9.5807   19.781   7.2000   34.359   10.864   40.759   7.9915 -6.399544 13.48656 
1 1 1   -4   23   16 o  229.588   10.410  610.042   54.650   0.0000   0.0000  610.042   54.650  ?   ?   229.588   10.410 0.000000 10.41049 
1 1 1   -4   23   17 o  207.182   7.5842  494.781   35.961  433.842   55.069  540.087   47.483  193.031   12.512  216.114   9.6082 -23.08272 15.77553 
1 1 1   -4   24    1 o  237.827   7.4502  650.212   40.569  697.342   57.648  603.970   57.101  245.992   10.245  228.815   10.917 17.17776 14.97161 
1 1 1   -4   24    2 o  137.204   6.2112  216.516   19.486  228.004   28.166  205.969   26.986  140.571   8.7842  133.570   8.8633 7.001190 12.47877 
1 1 1   -4   24    3 o  264.997   7.9063  807.510   47.976  936.605   68.525  683.390   67.192  285.074   10.504  243.214   12.089 41.86003 16.01472 
1 1 1   -4   24    4 o  403.027   14.774  1880.11  136.268   0.0000   0.0000  1880.11  136.268  ?   ?   403.027   14.774 0.000000 14.77396 
1 1 1   -4   24    5 o  236.463   10.503  645.039   56.795   0.0000   0.0000  645.039   56.795  ?   ?   236.463   10.503 0.000000 10.50341 
1 1 1   -4   24    6 o  382.153   10.045  1682.30   87.922  1806.46  125.666  1563.23  123.058  395.130   13.895  367.341   14.642 27.78973 20.18577 
1 1 1   -4   24    7 o  148.012   6.3933  252.033   21.642  253.046   31.648  251.143   29.661  147.999   9.3762  147.507   8.8116 0.4920197 12.86690 
1 1 1   -4   24    8 o  164.668   6.5942  311.934   24.842  334.727   36.502  292.269   33.906  170.282   9.3871  159.088   9.3380 11.19386 13.24068 
1 1 1   -4   24    9 o  100.143   6.0548  115.576   13.835  113.787   20.619  117.042   18.659   99.008   9.1893  100.557   8.1647 -1.548378 12.29245 
1 1 1   -4   24   10 o  181.299   6.8513  378.235   28.424  401.606   41.936  358.373   38.659  186.445   9.8463  176.129   9.6110 10.31630 13.75942 
1 1 1   -4   24   11 o  351.758   14.066  1436.56  113.198  1436.56  113.198   0.0000   0.0000  351.758   14.066  ?   ?  0.000000 14.06599 
1 1 1   -4   24   12 o  193.148   10.584  431.805   46.685  431.805   46.685   0.0000   0.0000  193.148   10.584  ?   ?  0.000000 10.58410 
1 1 1   -4   24   13 o  132.208   8.6037  202.157   25.934   0.0000   0.0000  202.157   25.934  ?   ?   132.208   8.6037 0.000000 8.603703 
1 1 1   -4   24   14 o  163.195   6.8024  306.776   25.393  325.030   38.710  292.987   33.643  167.500   10.128  159.141   9.2619 8.358963 13.72470 
1 1 1   -4   24   15 o  320.411   9.1494  1184.93   67.136  1244.49   98.848  1133.92   91.469  327.161   13.207  312.401   12.799 14.76035 18.39141 
1 1 1   -4   24   16 o   33.699   8.6362   13.589   6.7017   0.0000   0.0000   13.589   6.7017  ?   ?    33.699   8.6362 0.000000 8.636240 
1 1 1   -4   25    1 o  105.447   6.1732  128.087   14.857  140.754   21.174  115.802   20.853  110.331   8.4353   99.917   9.2073 10.41362 12.48718 
1 1 1   -4   25    2 o  250.032   7.6847  719.057   43.995  786.384   62.717  653.829   61.732  261.104   10.499  237.912   11.351 23.19177 15.46251 
1 1 1   -4   25    3 o  481.283   11.955  2671.75  131.898  2988.28  187.093  2359.00  185.976  507.457   16.103  450.089   18.061 57.36765 24.19732 
1 1 1   -4   25    4 o  263.428   7.9170  798.384   47.756  840.819   68.187  757.529   66.906  269.876   11.045  256.072   11.426 13.80392 15.89157 
1 1 1   -4   25    5 o   38.507   9.1082   17.747   7.9135   0.0000   0.0000   17.747   7.9135  ?   ?    38.507   9.1082 0.000000 9.108214 
1 1 1   -4   25    6 o  205.130   9.8726  485.708   46.290   0.0000   0.0000  485.708   46.290  ?   ?   205.130   9.8726 0.000000 9.872648 
1 1 1   -4   25    7 o  125.108   6.1698  180.191   17.640  215.306   25.988  150.187   24.023  136.559   8.3412  113.843   9.2854 22.71610 12.48176 
1 1 1   -4   25    8 o  157.856   6.5590  286.785   23.684  277.513   34.718  294.855   32.391  154.884   9.8288  159.800   8.8768 -4.915970 13.24397 
1 1 1   -4   25    9 o  307.202   8.7733  1087.44   61.722  1151.07   89.237  1029.08   85.461  315.259   12.371  298.017   12.537 17.24182 17.61346 
1 1 1   -4   25   10 o  250.814   11.586  728.512   66.436  728.512   66.436   0.0000   0.0000  250.814   11.586  ?   ?  0.000000 11.58585 
1 1 1   -4   25   11 o  204.056   7.2364  479.506   33.797  474.413   49.785  483.859   46.029  202.396   10.769  204.579   9.8435 -2.182114 14.58967 
1 1 1   -4   25   13 o  254.735   7.9733  747.932   46.504  814.373   68.517  691.183   63.322  265.091   11.301  244.170   11.344 20.92044 16.01201 
1 1 1   -4   25   14 o  251.851   7.9623  731.261   45.913  806.424   68.378  669.552   61.956  263.722   11.337  240.272   11.280 23.44995 15.99228 
1 1 1   -4   25   15 o   66.806   6.3296   51.774   9.5782   53.477   15.250   50.665   12.309   67.287   10.207   65.785   8.3497 1.501740 13.18673 
1 1 1   -4   25   16 o  350.075   14.555  1432.19  116.552  1432.19  116.552   0.0000   0.0000  350.075   14.555  ?   ?  0.000000 14.55482 
1 1 1   -4   25   17 o   81.689   8.3689   77.763   15.451   0.0000   0.0000   77.763   15.451  ?   ?    81.689   8.3689 0.000000 8.368872 
1 1 1   -4   25   18 o  280.938   13.307  922.450   85.459  922.450   85.459   0.0000   0.0000  280.938   13.307  ?   ?  0.000000 13.30719 
1 1 1   -4   26    1 o   91.539   8.9962   97.342   18.635   97.342   18.635   0.0000   0.0000   91.539   8.9962  ?   ?  0.000000 8.996197 
1 1 1   -4   26    2 o  179.381   6.7014  370.160   27.509  375.373   39.208  365.106   38.607  180.314   9.5190  177.826   9.5049 2.488083 13.45194 
1 1 1   -4   26    3 o  163.066   6.5499  305.941   24.435  355.150   35.367  261.000   33.799  175.459   8.8211  150.209   9.8700 25.24983 13.23736 
1 1 1   -4   26    4 o  261.127   7.8911  784.832   47.184  839.742   67.353  731.914   66.120  269.612   10.920  251.569   11.495 18.04324 15.85520 
1 1 1   -4   26    5 o  318.907   8.9140  1171.71   65.104  1218.57   92.998  1126.68   91.171  324.426   12.528  311.871   12.779 12.55487 17.89565 
1 1 1   -4   26    6 o  291.373   11.883  982.643   79.208   0.0000   0.0000  982.643   79.208  ?   ?   291.373   11.883 0.000000 11.88324 
1 1 1   -4   26    7 o  268.017   11.311  831.174   69.341   0.0000   0.0000  831.174   69.341  ?   ?   268.017   11.311 0.000000 11.31106 
1 1 1   -4   26    8 o  266.709   8.0853  819.459   49.378  880.167   71.493  764.086   68.279  275.764   11.333  256.838   11.627 18.92590 16.23651 
1 1 1   -4   26    9 o  379.200   14.709  1674.42  127.622  1674.42  127.622   0.0000   0.0000  379.200   14.709  ?   ?  0.000000 14.70892 
1 1 1   -4   26   10 o  249.150   7.8794  715.320   44.948  726.469   65.531  705.416   61.767  250.354   11.448  246.811   10.944 3.543411 15.83778 
1 1 1   -4   26   11 f   31.280   8.9778   11.536   6.7742   0.0000   0.0000   11.536   6.7742  ?   ?    31.280   8.9778 0.000000 8.977773 
1 1 1   -4   26   12 o  218.418   7.4226  549.750   37.112  599.500   54.785  507.563   50.450  227.497   10.533  209.284   10.549 18.21255 14.90786 
1 1 1   -4   26   13 o  134.109   9.9161  208.862   30.270  208.862   30.270   0.0000   0.0000  134.109   9.9161  ?   ?  0.000000 9.916104 
1 1 1   -4   26   14 o  133.163   6.4990  204.443   19.780  218.596   30.311  193.947   26.103  137.230   9.6975  129.363   8.8554 7.867416 13.13240 
1 1 1   -4   26   15 o  453.349   11.839  2386.39  122.934  2326.79  178.331  2440.36  169.699  444.258   17.545  455.872   16.264 -11.61438 23.92371 
1 1 1   -4   26   16 o   34.117   7.6464   13.943   5.8319   33.417   8.9079  -0.6648   7.7153   53.341   7.4909   20.802   8.9511 32.53899 11.67204 
1 1 1   -4   26   18 o  246.013   10.810  703.876   60.818   0.0000   0.0000  703.876   60.818  ?   ?   246.013   10.810 0.000000 10.81028 
1 1 1   -4   27    1 o  278.450   11.603  897.037   73.906  897.037   73.906   0.0000   0.0000  278.450   11.603  ?   ?  0.000000 11.60335 
1 1 1   -4   27    2 o   21.783   9.3867  -0.8731   8.5074  -0.8731   8.5074   0.0000   0.0000   21.783   9.3867  ?   ?  0.000000 9.386651 
1 1 1   -4   27    3 o  224.021   7.3616  577.737   37.755  598.372   53.838  557.770   52.959  227.516   10.349  219.609   10.550 7.907547 14.77909 
1 1 1   -4   27    4 o  324.884   9.0122  1216.87   67.056  1271.65   95.435  1163.45   94.240  331.217   12.592  316.673   13.009 14.54446 18.10502 
1 1 1   -4   27    5 o   54.895   6.6089   35.134   8.1498   47.097   12.374   25.969   10.831   63.355   8.7533   46.530   10.414 16.82448 13.60417 
1 1 1   -4   27    6 o  190.701   9.6337  420.478   41.979   0.0000   0.0000  420.478   41.979  ?   ?   190.701   9.6337 0.000000 9.633720 
1 1 1   -4   27    7 o  253.617   11.004  744.840   63.823   0.0000   0.0000  744.840   63.823  ?   ?   253.617   11.004 0.000000 11.00353 
1 1 1   -4   27    9 o  448.026   11.398  2324.60  116.968  2531.98  167.601  2127.70  163.317  465.456   15.730  426.083   16.753 39.37268 22.97997 
1 1 1   -4   27   10 f  161.626   9.1390  302.318   33.724   0.0000   0.0000  302.318   33.724  ?   ?   161.626   9.1390 0.000000 9.138968 
1 1 1   -4   27   11 o  205.259   7.2655  485.567   34.134  484.118   50.268  486.807   46.497  204.288   10.772  205.040   9.9216 -0.7523651 14.64474 
1 1 1   -4   27   12 o  181.889   7.0025  381.315   29.144  363.582   43.283  396.024   39.419  176.943   10.721  184.980   9.3258 -8.037109 14.20931 
1 1 1   -4   27   13 f  103.797   9.7207  125.576   22.861  125.576   22.861   0.0000   0.0000  103.797   9.7207  ?   ?  0.000000 9.720657 
1 1 1   -4   27   14 o  296.226   13.045  1023.62   88.367  1023.62   88.367   0.0000   0.0000  296.226   13.045  ?   ?  0.000000 13.04464 
1 1 1   -4   27   15 o   40.950   8.0257   20.006   7.2647   6.2660   10.739   31.599   9.8641   29.088   11.278   51.631   8.6388 -22.54313 14.20663 
1 1 1   -4   27   16 o   98.133   6.7096  111.419   15.003  132.442   24.761   99.221   18.860  106.420   10.277   92.211   9.0380 14.20896 13.68586 
1 1 1   -4   27   17 o  281.872   8.5045  919.100   54.891  1040.44   82.570  823.007   73.479  298.545   12.090  265.463   12.106 33.08209 17.10900 
1 1 1   -4   27   19 o   36.887   12.057   15.391   11.732   15.391   11.732   0.0000   0.0000   36.887   12.057  ?   ?  0.000000 12.05655 
1 1 1   -4   28    1 o  245.388   7.6648  693.592   43.064  677.526   61.027  709.528   60.778  241.891   11.034  247.616   10.733 -5.724808 15.39307 
1 1 1   -4   28    2 o  201.591   10.046  470.161   46.278  470.161   46.278   0.0000   0.0000  201.591   10.046  ?   ?  0.000000 10.04559 
1 1 1   -4   28    3 o  179.601   9.7864  373.298   40.141  373.298   40.141   0.0000   0.0000  179.601   9.7864  ?   ?  0.000000 9.786381 
1 1 1   -4   28    4 o  235.486   7.5446  638.879   40.676  645.237   57.970  632.713   57.090  236.041   10.741  233.747   10.682 2.293640 15.14883 
1 1 1   -4   28    5 o  148.971   6.4302  255.624   21.908  287.927   31.762  226.307   30.258  157.797   8.8153  139.730   9.5027 18.06699 12.96187 
1 1 1   -4   28    6 o   98.399   6.0494  111.708   13.580  130.550   19.937   95.400   18.548  106.131   8.2594   90.504   9.0615 15.62666 12.26088 
1 1 1   -4   28    7 o  327.342   13.267  1247.05   99.350  1247.05   99.350   0.0000   0.0000  327.342   13.267  ?   ?  0.000000 13.26680 
1 1 1   -4   28    8 o  218.671   10.251  553.913   51.243   0.0000   0.0000  553.913   51.243  ?   ?   218.671   10.251 0.000000 10.25067 
1 1 1   -4   28    9 o   43.052   9.5118   22.235   9.1371   0.0000   0.0000   22.235   9.1371  ?   ?    43.052   9.5118 0.000000 9.511849 
1 1 1   -4   28   10 o  277.464   8.3273  888.420   52.908  946.554   77.023  836.484   72.801  285.449   11.796  268.289   11.866 17.16010 16.73160 
1 1 1   -4   28   11 o  257.051   8.0785  762.515   47.546  747.929   69.501  775.346   65.185  253.551   11.991  258.459   11.027 -4.907578 16.29053 
1 1 1   -4   28   12 o  222.225   7.5475  569.712   38.394  566.906   56.653  572.095   52.213  220.820   11.228  222.082   10.284 -1.262344 15.22596 
1 1 1   -4   28   13 o  247.610   8.0244  707.982   45.489  666.621   66.902  743.546   62.036  239.085   12.247  253.035   10.719 -13.94966 16.27539 
1 1 1   -4   28   14 o  174.733   10.606  355.378   42.283  355.378   42.283   0.0000   0.0000  174.733   10.606  ?   ?  0.000000 10.60562 
1 1 1   -4   28   15 o  134.084   6.8138  207.669   20.876  214.849   32.960  202.859   26.976  135.643   10.686  132.148   8.9576 3.494751 13.94364 
1 1 1   -4   28   16 o  342.701   9.5072  1362.30   74.618  1547.78  110.425  1206.44  101.226  363.279   13.282  320.373   13.815 42.90643 19.16433 
1 1 1   -4   28   17 o   15.379   6.5368   0.0222   4.0237  -4.3975   9.4005   1.0136   4.4522   20.934   9.4027   17.105   7.0429 3.829033 11.74793 
1 1 1   -4   29    1 o  316.997   8.8711  1159.74   64.403  1079.17   91.051  1240.41   91.107  304.553   13.072  326.865   12.180 -22.31183 17.86682 
1 1 1   -4   29    2 o  101.391   6.3511  118.667   14.688  131.145   21.559  107.859   20.065  106.264   8.9327   96.254   9.2053 10.00993 12.82693 
1 1 1   -4   29    3 o  182.434   6.8421  383.450   28.565  389.878   41.031  377.405   39.790  183.471   9.7908  180.531   9.6496 2.939865 13.74679 
1 1 1   -4   29    4 o   88.152   9.1049   90.604   18.135   90.604   18.135   0.0000   0.0000   88.152   9.1049  ?   ?  0.000000 9.104943 
1 1 1   -4   29    5 o  156.633   6.5758  282.717   23.560  296.096   33.906  270.227   32.760  159.887   9.2904  152.699   9.4043 7.188171 13.21935 
1 1 1   -4   29    6 f  248.510   11.282  716.941   64.106  716.941   64.106   0.0000   0.0000  248.510   11.282  ?   ?  0.000000 11.28214 
1 1 1   -4   29    7 o  173.016   6.7730  344.999   26.812  346.039   38.938  344.061   36.973  172.750   9.8735  172.348   9.3935 0.4020538 13.62801 
1 1 1   -4   29    8 o   56.197   8.9237   37.333   11.112   0.0000   0.0000   37.333   11.112  ?   ?    56.197   8.9237 0.000000 8.923676 
1 1 1   -4   29    9 o  169.161   9.3021  331.583   35.934   0.0000   0.0000  331.583   35.934  ?   ?   169.161   9.3021 0.000000 9.302127 
1 1 1   -4   29   10 o  233.773   10.590  634.400   56.608   0.0000   0.0000  634.400   56.608  ?   ?   233.773   10.590 0.000000 10.59045 
1 1 1   -4   29   11 o  101.228   6.3316  118.385   14.620  130.483   22.308  109.277   19.355  105.838   9.2884   96.870   8.8122 8.967567 12.80347 
1 1 1   -4   29   12 o  317.094   9.3287  1164.25   67.739  965.035   98.407  1343.65   93.384  286.336   15.044  339.556   12.016 -53.21985 19.25391 
1 1 1   -4   29   13 f  171.663   6.9870  340.168   27.438  321.250   40.882  355.675   37.013  165.994   10.802  175.079   9.2548 -9.084717 14.22448 
1 1 1   -4   29   14 o  196.921   7.3568  448.004   33.153  453.633   50.011  443.591   44.280  197.173   11.109  195.321   9.9217 1.851624 14.89469 
1 1 1   -4   29   15 o  305.408   13.593  1097.68   94.931  1097.68   94.931   0.0000   0.0000  305.408   13.593  ?   ?  0.000000 13.59314 
1 1 1   -4   29   16 o   93.478   6.7315  101.344   14.329  132.794   24.083   84.111   17.827  106.402   9.9901   84.622   9.3452 21.78008 13.67975 
1 1 1   -4   29   17 o   60.550   7.1997   42.972   9.7984   51.379   18.014   39.439   11.677   65.070   12.531   57.574   9.1531 7.496113 15.51759 
1 1 1   -4   29   18 o  148.867   6.9735  256.950   23.732  269.216   38.265  249.282   30.254  151.080   11.126  146.045   9.0814 5.034622 14.36207 
1 1 1   -4   30    1 o  171.354   6.7368  338.413   26.412  377.141   37.694  301.058   37.020  180.503   9.1390  161.041   10.078 19.46245 13.60476 
1 1 1   -4   30    2 o  248.543   7.7529  712.519   44.120  723.349   62.655  701.868   62.138  249.647   10.975  245.883   11.052 3.763290 15.57527 
1 1 1   -4   30    3 o  135.154   6.4760  210.636   20.006  228.159   28.956  194.630   27.675  140.288   9.0519  129.466   9.3883 10.82123 13.04131 
1 1 1   -4   30    4 o  218.201   7.3127  548.979   36.528  585.955   52.171  513.422   51.160  224.832   10.148  210.307   10.646 14.52513 14.70808 
1 1 1   -4   30    5 o  184.786   10.009  396.101   42.243  396.101   42.243   0.0000   0.0000  184.786   10.009  ?   ?  0.000000 10.00940 
1 1 1   -4   30    6 o  158.347   6.6379  289.095   24.042  292.330   34.755  286.126   33.294  158.730   9.5960  157.091   9.2865 1.638931 13.35380 
1 1 1   -4   30    7 o   83.145   8.5034   80.609   15.980   0.0000   0.0000   80.609   15.980  ?   ?    83.145   8.5034 0.000000 8.503388 
1 1 1   -4   30    8 o  132.246   6.3780  201.745   19.279  224.003   28.469  182.892   26.201  138.949   8.9859  125.461   9.1732 13.48788 12.84110 
1 1 1   -4   30    9 o  198.412   7.1449  454.237   32.445  495.999   47.677  418.213   44.280  206.678   10.093  189.708   10.220 16.96927 14.36360 
1 1 1   -4   30   10 o  113.708   8.5630  150.228   22.157   0.0000   0.0000  150.228   22.157  ?   ?   113.708   8.5630 0.000000 8.563033 
1 1 1   -4   30   11 o  245.834   10.937  703.540   61.480   0.0000   0.0000  703.540   61.480  ?   ?   245.834   10.937 0.000000 10.93660 
1 1 1   -4   30   12 o  138.885   6.7101  222.815   21.301  186.917   31.436  253.289   28.964  126.327   10.963  147.749   8.5883 -21.42263 13.92680 
1 1 1   -4   30   13 o  172.773   7.0581  345.003   27.896  389.982   42.482  310.904   36.989  182.917   10.171  163.328   9.9258 19.58894 14.21161 
1 1 1   -4   30   14 o  224.677   7.6881  584.277   39.540  629.032   59.176  548.178   53.145  231.904   11.164  216.618   10.736 15.28584 15.48821 
1 1 1   -4   30   15 o  195.026   11.455  446.741   50.989  446.741   50.989   0.0000   0.0000  195.026   11.455  ?   ?  0.000000 11.45516 
1 1 1   -4   30   16 o   16.557   8.0407 -16.3850   9.6025 -16.3850   9.6025   0.0000   0.0000   16.557   8.0407  ?   ?  0.000000 8.040735 
1 1 1   -4   30   17 o  132.387   6.7620  203.335   20.454  257.714   33.339  170.512   25.901  148.125   9.8745  120.490   9.4528 27.63459 13.66971 
1 1 1   -4   30   18 o  156.320   7.0719  284.012   25.277  270.338   39.935  293.152   32.649  150.734   11.647  158.135   9.0441 -7.400955 14.74642 
1 1 1   -4   31    1 o  131.477   6.4637  199.417   19.422  216.647   28.185  183.837   26.801  136.645   9.0485  125.769   9.3627 10.87639 13.02060 
1 1 1   -4   31    2 o  334.376   9.2258  1293.23   70.651  1475.62  100.467  1114.79   99.375  355.947   12.331  308.566   14.086 47.38043 18.72042 
1 1 1   -4   31    3 o  228.300   10.799  605.698   56.358  605.698   56.358   0.0000   0.0000  228.300   10.799  ?   ?  0.000000 10.79902 
1 1 1   -4   31    4 o  158.344   6.6187  289.171   23.973  291.656   34.354  286.812   33.468  158.512   9.4976  157.220   9.3278 1.291351 13.31212 
1 1 1   -4   31    5 o  177.322   6.8471  362.706   27.781  362.839   39.982  362.582   38.630  176.746   9.9073  176.761   9.5689 -0.1510620E-01 13.77385 
1 1 1   -4   31    7 o  256.003   7.9636  757.259   46.679  805.084   67.359  713.069   64.748  262.954   11.200  247.356   11.449 15.59798 16.01636 
1 1 1   -4   31    8 o   99.869   9.3976  116.477   21.262  116.477   21.262   0.0000   0.0000   99.869   9.3976  ?   ?  0.000000 9.397556 
1 1 1   -4   31    9 o   75.132   6.3276   65.465   10.797   75.518   16.363   57.714   14.369   80.285   9.0483   70.030   9.1706 10.25444 12.88300 
1 1 1   -4   31   10 o  146.823   6.6906  248.993   22.460  260.638   33.160  239.121   30.530  149.600   9.7216  143.354   9.3410 6.245804 13.48197 
1 1 1   -4   31   11 f  223.997   10.494  585.051   53.736   0.0000   0.0000  585.051   53.736  ?   ?   223.997   10.494 0.000000 10.49385 
1 1 1   -4   31   12 o  182.981   7.1615  387.272   29.982  407.875   44.913  370.711   40.269  186.827   10.529  178.288   9.8913 8.538956 14.44660 
1 1 1   -4   31   13 o   25.887   9.4490   6.3552   7.2908   15.390   13.562   2.6825   8.6466   37.696   12.970   24.241   9.8788 13.45492 16.30364 
1 1 1   -4   31   14 f  186.653   7.1639  403.641   30.597  483.450   46.602  343.170   40.565  203.285   10.031  171.059   10.393 32.22600 14.44448 
1 1 1   -4   31   15 o   99.992   6.6566  116.137   15.172  150.916   24.706   95.080   19.224  113.300   9.6022   89.786   9.4827 23.51398 13.49532 
1 1 1   -4   31   16 o   24.918   10.883  -1.9613   11.754  -1.9613   11.754   0.0000   0.0000   24.918   10.883  ?   ?  0.000000 10.88258 
1 1 1   -4   31   17 o   13.482   5.9903  -1.3510   3.7073  -6.0460   11.701  -0.8271   3.9086   22.907   10.371   14.344   6.2699 8.563231 12.11907 
1 1 1   -4   31   18 o  100.723   11.134  121.708   25.280  121.708   25.280   0.0000   0.0000  100.723   11.134  ?   ?  0.000000 11.13395 
1 1 1   -4   31   20 o   73.690   12.417   67.129   20.231   67.129   20.231   0.0000   0.0000   73.690   12.417  ?   ?  0.000000 12.41690 
1 1 1   -4   32    1 o   22.366   9.6678  -1.0599   9.0798   0.0000   0.0000  -1.0599   9.0798  ?   ?    22.366   9.6678 0.000000 9.667848 
1 1 1   -4   32    2 o  233.960   10.905  637.172   58.325  637.172   58.325   0.0000   0.0000  233.960   10.905  ?   ?  0.000000 10.90465 
1 1 1   -4   32    3 o  157.195   6.6932  285.203   24.065  295.243   34.802  276.004   33.312  159.376   9.5694  154.098   9.4756 5.277878 13.46704 
1 1 1   -4   32    4 o  224.250   7.4532  580.832   38.262  576.308   54.696  585.167   53.545  222.460   10.757  224.268   10.443 -1.807877 14.99263 
1 1 1   -4   32    5 o  191.711   9.8609  427.316   43.191   0.0000   0.0000  427.316   43.191  ?   ?   191.711   9.8609 0.000000 9.860852 
1 1 1   -4   32    6 o  108.707   6.4300  136.612   15.952  132.384   22.934  140.576   22.203  106.469   9.4960  109.860   8.8921 -3.391045 13.00935 
1 1 1   -4   32    7 o   49.841   10.494   29.928   11.610   29.928   11.610   0.0000   0.0000   49.841   10.494  ?   ?  0.000000 10.49352 
1 1 1   -4   32    8 o   64.527   6.9565   48.583   10.128   37.439   14.409   59.466   14.239   55.640   11.670   71.106   8.9318 -15.46570 14.69556 
1 1 1   -4   32    9 o  210.913   10.944  520.081   52.734  520.081   52.734   0.0000   0.0000  210.913   10.944  ?   ?  0.000000 10.94390 
1 1 1   -4   32   10 o  146.210   6.7551  247.276   22.580  223.670   33.175  267.652   30.822  138.123   10.557  151.630   8.9062 -13.50688 13.81211 
1 1 1   -4   32   11 o  146.296   6.7960  247.750   22.730  270.491   34.234  229.820   30.397  152.070   9.8735  140.227   9.5122 11.84315 13.71015 
1 1 1   -4   32   12 o   61.174   10.053   44.773   13.609   0.0000   0.0000   44.773   13.609  ?   ?    61.174   10.053 0.000000 10.05303 
1 1 1   -4   32   13 o   96.506   6.6792  108.231   14.686  119.288   23.156  100.790   18.994  100.465   10.195   92.574   9.0663 7.891747 13.64323 
1 1 1   -4   32   14 o   96.355   11.241  110.846   24.364  110.846   24.364   0.0000   0.0000   96.355   11.241  ?   ?  0.000000 11.24107 
1 1 1   -4   32   15 o   68.315   13.084   57.482   19.745   57.482   19.745   0.0000   0.0000   68.315   13.084  ?   ?  0.000000 13.08391 
1 1 1   -4   32   16 o   32.371   12.242   9.4591   12.443   9.4591   12.443   0.0000   0.0000   32.371   12.242  ?   ?  0.000000 12.24159 
1 1 1   -4   32   17 o  112.179   6.7407  146.790   17.255  192.932   28.653  120.536   21.613  127.464   9.8830  100.742   9.4695 26.72150 13.68738 
1 1 1   -4   32   18 o  118.018   11.395  168.069   30.446  168.069   30.446   0.0000   0.0000  118.018   11.395  ?   ?  0.000000 11.39500 
1 1 1   -4   32   19 o   67.768   13.138   57.639   19.673   57.639   19.673   0.0000   0.0000   67.768   13.138  ?   ?  0.000000 13.13777 
1 1 1   -4   33    2 o  155.398   9.3633  280.943   33.201   0.0000   0.0000  280.943   33.201  ?   ?   155.398   9.3633 0.000000 9.363333 
1 1 1   -4   33    3 o  185.642   6.9620  398.099   29.576  470.091   42.733  331.904   40.976  201.163   9.2915  168.584   10.657 32.57913 14.13888 
1 1 1   -4   33    4 o  241.799   10.908  682.277   60.307   0.0000   0.0000  682.277   60.307  ?   ?   241.799   10.908 0.000000 10.90767 
1 1 1   -4   33    5 o  267.919   8.1696  831.297   50.118  850.308   71.878  813.308   69.918  269.544   11.660  263.633   11.597 5.911011 16.44544 
1 1 1   -4   33    6 o  135.853   6.5001  213.362   20.185  221.070   29.265  206.368   27.878  137.681   9.3270  133.035   9.1975 4.645706 13.09914 
1 1 1   -4   33    7 o  268.988   11.677  848.586   71.835   0.0000   0.0000  848.586   71.835  ?   ?   268.988   11.677 0.000000 11.67721 
1 1 1   -4   33    8 o  124.774   9.5985  182.206   27.244  182.206   27.244   0.0000   0.0000  124.774   9.5985  ?   ?  0.000000 9.598461 
1 1 1   -4   33    9 o   69.876   7.3500   57.113   11.598   50.872   16.118   63.814   16.701   65.025   11.217   73.267   10.221 -8.241173 15.17588 
1 1 1   -4   33   10 o  130.689   6.7379  198.015   20.119  232.079   30.386  171.426   26.846  140.764   9.4715  120.799   9.7776 19.96521 13.61290 
1 1 1   -4   33   11 o  207.531   7.4635  500.161   35.450  527.893   52.590  477.066   47.993  211.691   10.873  201.435   10.429 10.25598 15.06603 
1 1 1   -4   33   12 o   40.099   10.851   19.576   10.216   0.0000   0.0000   19.576   10.216  ?   ?    40.099   10.851 0.000000 10.85138 
1 1 1   -4   33   13 o   50.175   9.8777   30.551   10.957   0.0000   0.0000   30.551   10.957  ?   ?    50.175   9.8777 0.000000 9.877705 
1 1 1   -4   33   14 o   22.365   8.2627   4.6314   5.6021  -6.8612   9.0266   11.831   7.1446   19.134   8.8290   31.469   9.2749 -12.33586 12.80530 
1 1 1   -4   33   15 o  103.457   6.6981  124.889   15.800  147.320   25.898  111.590   19.942  111.134   10.282   97.048   9.0685 14.08614 13.70973 
1 1 1   -4   33   16 o  103.604   8.5534  126.890   20.134   0.0000   0.0000  126.890   20.134  ?   ?   103.604   8.5534 0.000000 8.553433 
1 1 1   -4   33   17 o  138.912   11.593  233.581   36.581  233.581   36.581   0.0000   0.0000  138.912   11.593  ?   ?  0.000000 11.59297 
1 1 1   -4   33   18 o   49.897   13.838   31.738   16.381   31.738   16.381   0.0000   0.0000   49.897   13.838  ?   ?  0.000000 13.83766 
1 1 1   -4   33   19 o   71.460   7.0364   60.352   11.378   70.990   19.701   55.028   13.937   75.699   11.732   67.467   9.2546 8.232872 14.94291 
1 1 1   -4   33   20 o   27.618   10.804   6.1429   9.9256   6.1429   9.9256   0.0000   0.0000   27.618   10.804  ?   ?  0.000000 10.80433 
1 1 1   -4   34    1 o  209.219   7.2762  506.397   34.845  516.311   49.771  496.865   48.800  210.274   10.357  206.268   10.353 4.005753 14.64435 
1 1 1   -4   34    2 o  118.102   8.9303  162.773   23.999   0.0000   0.0000  162.773   23.999  ?   ?   118.102   8.9303 0.000000 8.930257 
1 1 1   -4   34    3 o  164.303   9.4909  314.960   35.596   0.0000   0.0000  314.960   35.596  ?   ?   164.303   9.4909 0.000000 9.490866 
1 1 1   -4   34    4 o   61.282   7.2441   44.013   9.9805   39.181   14.396   48.484   13.849   56.882   11.436   63.831   9.7753 -6.948456 15.04486 
1 1 1   -4   34    5 o  158.436   6.7116  290.506   24.322  297.767   35.213  283.881   33.634  159.595   9.6700  155.883   9.4565 3.712097 13.52530 
1 1 1   -4   34    6 o  100.179   6.7028  116.495   15.305  117.901   21.339  115.005   21.962  100.185   9.4012   98.827   9.8241 1.358215 13.59764 
1 1 1   -4   34    7 o  193.093   7.2564  432.401   32.064  388.812   46.063  473.375   44.660  181.659   11.114  201.133   9.7145 -19.47409 14.76131 
1 1 1   -4   34    8 o  216.850   7.5656  546.185   37.552  532.011   54.420  559.067   51.884  212.349   11.219  218.126   10.406 -5.777298 15.30197 
1 1 1   -4   34    9 o  161.377   10.444  307.134   38.429  307.134   38.429   0.0000   0.0000  161.377   10.444  ?   ?  0.000000 10.44382 
1 1 1   -4   34   10 o  152.657   6.9973  270.933   24.423  271.059   36.313  270.829   33.001  151.359   10.531  151.720   9.5366 -0.3602142 14.20744 
1 1 1   -4   34   11 o  194.524   7.2898  440.586   32.450  502.828   48.510  390.177   43.656  206.261   10.292  181.500   10.538 24.76126 14.72953 
1 1 1   -4   34   12 o  137.452   6.7791  219.977   21.295  226.826   32.530  214.841   28.170  138.176   10.345  134.972   9.1584 3.203888 13.81625 
1 1 1   -4   34   13 o  136.219   9.0379  219.073   28.063   0.0000   0.0000  219.073   28.063  ?   ?   136.219   9.0379 0.000000 9.037858 
1 1 1   -4   34   14 o   78.627   8.7515   73.553   15.507   0.0000   0.0000   73.553   15.507  ?   ?    78.627   8.7515 0.000000 8.751467 
1 1 1   -4   34   15 o   41.873   8.3969   21.311   7.7795   11.187   15.067   24.990   9.0839   35.011   13.416   45.257   9.0719 -10.24551 16.19492 
1 1 1   -4   34   16 o   83.813   11.759   86.352   21.972   86.352   21.972   0.0000   0.0000   83.813   11.759  ?   ?  0.000000 11.75853 
1 1 1   -4   34   17 o   44.846   13.750   25.311   15.477   25.311   15.477   0.0000   0.0000   44.846   13.750  ?   ?  0.000000 13.75050 
1 1 1   -4   34   18 o   54.933   13.737   39.066   17.253   39.066   17.253   0.0000   0.0000   54.933   13.737  ?   ?  0.000000 13.73713 
1 1 1   -4   34   19 o   70.178   6.9517   58.386   11.037   87.303   18.609   42.694   13.709   84.729   9.7587   58.589   10.597 26.13990 14.40551 
1 1 1   -4   35    1 o  132.228   6.4951  202.494   19.628  227.665   28.346  179.309   27.205  139.612   8.9032  123.618   9.6771 15.99406 13.14960 
1 1 1   -4   35    2 o  107.659   9.1614  135.964   22.396   0.0000   0.0000  135.964   22.396  ?   ?   107.659   9.1614 0.000000 9.161372 
1 1 1   -4   35    3 o  196.826   10.068  454.342   45.279   0.0000   0.0000  454.342   45.279  ?   ?   196.826   10.068 0.000000 10.06837 
1 1 1   -4   35    4 o  133.583   9.1554  209.110   27.867   0.0000   0.0000  209.110   27.867  ?   ?   133.583   9.1554 0.000000 9.155420 
1 1 1   -4   35    5 o  263.043   8.2039  805.839   49.410  797.268   70.645  814.047   69.133  259.380   11.913  262.377   11.522 -2.996613 16.57293 
1 1 1   -4   35    6 o   54.151   7.8233   34.769   9.4304   42.366   12.314   23.995   14.665   59.513   9.3327   44.485   13.332 15.02745 16.27407 
1 1 1   -4   35    7 o   45.744   8.5552   25.182   8.6418   23.430   11.210   27.749   13.567   43.701   11.154   47.418   12.358 -3.717239 16.64695 
1 1 1   -4   35    8 o   79.488   8.0390   74.409   14.448  108.518   22.927   51.943   18.607   95.288   10.679   64.815   12.976 30.47326 16.80537 
1 1 1   -4   35    9 f  107.070   6.8785  133.738   16.794  152.924   25.376  118.786   22.402  113.522   9.8482   99.933   9.9089 13.58886 13.97038 
1 1 1   -4   35   10 f  214.020   11.429  547.593   55.869  547.593   55.869   0.0000   0.0000  214.020   11.429  ?   ?  0.000000 11.42866 
1 1 1   -4   35   11 o  128.205   6.8033  191.814   19.924  201.108   30.209  184.659   26.505  129.855   10.231  124.811   9.3310 5.043144 13.84680 
1 1 1   -4   35   12 o  152.111   6.8462  270.187   23.812  320.686   36.366  232.288   31.505  164.256   9.7010  139.604   9.9086 24.65224 13.86688 
1 1 1   -4   35   13 f  100.511   10.861  122.222   24.628  122.222   24.628   0.0000   0.0000  100.511   10.861  ?   ?  0.000000 10.86087 
1 1 1   -4   35   14 o   72.397   8.8276   62.824   14.348   0.0000   0.0000   62.824   14.348  ?   ?    72.397   8.8276 0.000000 8.827563 
1 1 1   -4   35   15 o   32.745   8.5081   13.148   6.4439   8.5223   11.930   15.053   7.6568   30.983   11.921   34.958   9.3660 -3.974976 15.16002 
1 1 1   -4   35   16 o   93.507   6.8220  102.964   14.523  128.216   24.234   88.813   18.141  102.666   10.442   85.789   9.3770 16.87756 14.03437 
1 1 1   -4   35   17 o   61.150   13.401   48.324   18.266   48.324   18.266   0.0000   0.0000   61.150   13.401  ?   ?  0.000000 13.40090 
1 1 1   -4   35   18 o   35.826   8.8094   15.931   7.1838   33.231   14.537   10.341   8.2634   50.710   12.568   29.939   10.128 20.77118 16.14130 
1 1 1   -4   35   19 o   61.059   12.969   48.408   17.593   48.408   17.593   0.0000   0.0000   61.059   12.969  ?   ?  0.000000 12.96941 
1 1 1   -4   36    1 o  138.542   6.6725  222.911   21.130  231.141   30.688  215.492   29.136  140.114   9.6122  135.326   9.4513 4.787766 13.48042 
1 1 1   -4   36    2 o  144.760   6.6625  243.397   22.050  262.013   32.240  227.034   30.225  149.222   9.4737  138.833   9.5550 10.38840 13.45547 
1 1 1   -4   36    3 o   89.842   6.5387   94.041   13.375   99.565   19.227   88.862   18.617   91.730   9.2705   86.528   9.5440 5.201981 13.30527 
1 1 1   -4   36    4 o  140.869   9.6787  234.361   31.066   0.0000   0.0000  234.361   31.066  ?   ?   140.869   9.6787 0.000000 9.678672 
1 1 1   -4   36    5 o   36.362   12.794   14.333   13.235   0.0000   0.0000   14.333   13.235  ?   ?    36.362   12.794 0.000000 12.79403 
1 1 1   -4   36    6 f  201.540   7.4493  474.084   34.358  414.856   49.046  531.159   48.146  186.175   11.548  211.880   9.9399 -25.70531 15.23707 
1 1 1   -4   36    7 o  168.083   7.2303  329.823   27.795  339.446   41.300  321.856   37.578  168.700   10.735  164.679   10.001 4.021072 14.67166 
1 1 1   -4   36    8 o   31.954   11.127   11.129   9.9938   35.253   16.594  -2.6015   12.519   52.850   13.613   25.273   11.128 27.57745 17.58304 
1 1 1   -4   36    9 o  142.292   6.9286  236.604   22.533  239.987   33.653  233.855   30.337  141.613   10.440  140.297   9.4884 1.316299 14.10724 
1 1 1   -4   36   10 o   95.805   10.839  111.113   23.389  111.113   23.389   0.0000   0.0000   95.805   10.839  ?   ?  0.000000 10.83939 
1 1 1   -4   36   11 o  175.595   11.016  371.984   44.119  371.984   44.119   0.0000   0.0000  175.595   11.016  ?   ?  0.000000 11.01553 
1 1 1   -4   36   12 o  100.505   6.6034  118.434   15.130  179.010   23.847   77.619   19.574  122.795   8.5242   79.603   11.022 43.19177 13.93361 
1 1 1   -4   36   13 o   23.647   8.7093   5.3955   6.2159   17.989   11.512   0.2126   7.3850   38.271   11.881   20.639   8.8167 17.63184 14.79485 
1 1 1   -4   36   14 o   50.311   7.4905   30.403   8.3762   38.820   13.819   25.515   10.531   55.643   11.222   45.166   10.388 10.47633 15.29149 
1 1 1   -4   36   16 o   26.150   8.9442   7.6627   6.4469   1.7081   13.237   9.5145   7.3816   27.703   11.818   28.662   9.5714 -0.9591827 15.20790 
1 1 1   -4   36   17 o   32.318   9.2711   12.925   7.2257   28.879   13.729   6.8128   8.4980   47.158   12.499   26.792   10.120 20.36600 16.08257 
1 1 1   -4   36   18 o   80.930   13.035   84.566   23.362   84.566   23.362   0.0000   0.0000   80.930   13.035  ?   ?  0.000000 13.03479 
1 1 1   -4   37    1 o  140.727   9.6715  234.788   31.012  234.788   31.012   0.0000   0.0000  140.727   9.6715  ?   ?  0.000000 9.671523 
1 1 1   -4   37    2 o  127.561   6.5778  189.638   19.170  185.181   27.735  193.715   26.528  124.820   9.7705  127.977   9.1015 -3.156837 13.35285 
1 1 1   -4   37    3 o   86.336   6.9491   87.361   13.638   79.779   18.328   96.766   20.413   81.512   10.019   89.849   10.084 -8.337631 14.21520 
1 1 1   -4   37    4 o   24.238   9.3513   4.7156   7.3559   3.6919   9.1712   6.5619   12.317   25.317   10.226   30.170   11.964 -4.853128 15.73867 
1 1 1   -4   37    5 o  152.365   9.7412  276.210   33.847   0.0000   0.0000  276.210   33.847  ?   ?   152.365   9.7412 0.000000 9.741155 
1 1 1   -4   37    6 o   65.528   11.196   52.774   16.215   0.0000   0.0000   52.774   16.215  ?   ?    65.528   11.196 0.000000 11.19612 
1 1 1   -4   37    7 o   71.145   8.0731   60.213   12.934   88.992   19.692   38.376   17.153   85.830   10.208   54.836   13.689 30.99365 17.07590 
1 1 1   -4   37    8 o   77.336   7.4349   70.717   13.019   95.226   20.781   54.882   16.703   88.652   10.424   66.665   11.335 21.98769 15.39961 
1 1 1   -4   37    9 o   92.920   6.9822  101.604   14.764  112.358   22.523   93.500   19.551   96.297   10.365   87.989   9.8622 8.308250 14.30756 
1 1 1   -4   37   10 o   76.121   7.1230   68.508   12.285   72.820   18.613   65.179   16.354   77.031   10.840   73.165   10.013 3.865959 14.75636 
1 1 1   -4   37   11 o   44.330   12.974   24.972   14.022   24.972   14.022   0.0000   0.0000   44.330   12.974  ?   ?  0.000000 12.97413 
1 1 1   -4   37   12 o   55.652   7.9216   37.301   9.8212   37.320   15.543   37.288   12.671   53.864   12.781   54.720   10.483 -0.8562584 16.53016 
1 1 1   -4   37   13 o   27.462   8.8885   8.8426   6.3851   7.8395   11.179   9.3283   7.7788   29.734   11.513   28.699   9.8245 1.034384 15.13495 
1 1 1   -4   37   14 o   60.179   7.2059   43.315   9.7437   36.861   16.008   47.113   12.281   53.099   13.206   62.166   8.8683 -9.066856 15.90750 
1 1 1   -4   37   15 o   32.061   10.023   12.558   8.1774   0.0000   0.0000   12.558   8.1774  ?   ?    32.061   10.023 0.000000 10.02300 
1 1 1   -4   37   16 o   27.719   9.0929   9.0469   6.6707  -0.5970   13.045   12.462   7.7624   26.221   11.458   31.820   9.7346 -5.598614 15.03493 
1 1 1   -4   37   17 o   48.715   13.752   31.665   16.027   31.665   16.027   0.0000   0.0000   48.715   13.752  ?   ?  0.000000 13.75242 
1 1 1   -4   38    1 o   38.654   9.7008   18.439   8.5815   14.658   13.643   20.915   11.039   36.488   12.976   41.017   11.353 -4.529125 17.24169 
1 1 1   -4   38    2 f  105.893   9.9999  134.802   23.988  134.802   23.988   0.0000   0.0000  105.893   9.9999  ?   ?  0.000000 9.999916 
1 1 1   -4   38    3 o   33.788   9.9395   13.901   8.2116   15.045   10.379   11.987   13.427   35.448   11.319   34.415   12.778 1.033192 17.07021 
1 1 1   -4   38    4 o   65.743   8.7703   51.986   12.888   69.400   20.294   40.215   16.685   74.624   12.290   56.143   13.189 18.48104 18.02820 
1 1 1   -4   38    5 o   35.583   11.371   15.221   10.472   33.360   17.526   5.1481   13.060   50.843   14.391   29.700   12.127 21.14254 18.81913 
1 1 1   -4   38    6 o   15.865   7.6742 -13.3190   8.5280   0.0000   0.0000 -13.3190   8.5280  ?   ?    15.865   7.6742 0.000000 7.674241 
1 1 1   -4   38    7 o   49.418   11.610   30.875   12.928   0.0000   0.0000   30.875   12.928  ?   ?    49.418   11.610 0.000000 11.61012 
1 1 1   -4   38    8 o   74.085   7.7462   65.428   12.962   81.287   21.720   56.656   16.153   80.612   12.129   67.685   10.771 12.92689 16.22091 
1 1 1   -4   38    9 o   89.776   6.9714   95.256   14.235   96.848   21.414   93.995   19.055   88.751   10.743   88.012   9.5998 0.7382202 14.40748 
1 1 1   -4   38   10 o   41.196   9.0387   21.051   8.3010   26.892   13.085   17.116   10.738   45.752   12.238   37.120   11.467 8.631706 16.77032 
1 1 1   -4   38   11 o   48.415   8.6875   28.786   9.2878   43.944   14.826   18.996   11.915   58.916   11.390   38.882   12.090 20.03382 16.61006 
1 1 1   -4   38   12 f   57.586   12.716   43.089   16.338   43.089   16.338   0.0000   0.0000   57.586   12.716  ?   ?  0.000000 12.71627 
1 1 1   -4   38   13 o   86.060   7.0852   88.179   13.854   98.007   21.161   80.805   18.329   88.806   10.604   80.831   10.112 7.974365 14.65239 
1 1 1   -4   38   14 o   54.372   7.5675   35.780   9.1772   35.541   15.536   35.907   11.373   51.824   13.079   53.655   9.5990 -1.831161 16.22347 
1 1 1   -4   38   15 o   31.995   9.0270   12.761   6.9073   22.043   11.241   7.1313   8.7549   41.309   11.466   27.137   10.267 14.17131 15.39103 
1 1 1   -4   38   17 o   41.084   13.933   21.890   15.639   21.890   15.639   0.0000   0.0000   41.084   13.933  ?   ?  0.000000 13.93294 
1 1 1   -4   39    1 o   36.004   10.166   16.065   8.7569   6.1815   12.070   27.049   12.724   29.421   11.785   46.134   11.940 -16.71285 16.77612 
1 1 1   -4   39    2 o   43.287   9.5992   23.270   9.2759   21.853   12.125   25.270   14.403   41.608   12.032   44.508   13.182 -2.900356 17.84795 
1 1 1   -4   39    3 o   37.812   14.391   14.607   17.262   14.607   17.262   0.0000   0.0000   37.812   14.391  ?   ?  0.000000 14.39101 
1 1 1   -4   39    4 o   81.266   7.8987   78.824   14.530   66.488   22.897   87.141   18.800   71.364   14.491   84.574   9.8826 -13.21028 17.54020 
1 1 1   -4   39    5 o   76.966   7.9482   70.866   13.822   96.825   22.266   54.589   17.631   88.395   11.242   65.618   12.169 22.77682 16.56686 
1 1 1   -4   39    6 o  107.811   7.0385  137.439   17.301  157.411   26.515  122.633   22.830  113.491   10.304  100.219   10.073 13.27146 14.40972 
1 1 1   -4   39    7 o   30.907   11.281   10.161   10.392   0.0000   0.0000   10.161   10.392  ?   ?    30.907   11.281 0.000000 11.28092 
1 1 1   -4   39    8 o   18.226   8.5078  -7.5550   8.7589   0.0000   0.0000  -7.5550   8.7589  ?   ?    18.226   8.5078 0.000000 8.507828 
1 1 1   -4   39    9 o   64.519   7.4616   49.965   10.833   75.432   16.829   31.948   14.155   78.420   9.5587   49.508   12.478 28.91204 15.71873 
1 1 1   -4   39   10 o   40.824   9.6307   21.009   8.8663   28.573   14.152   16.123   11.375   46.631   12.835   36.118   11.875 10.51272 17.48632 
1 1 1   -4   39   11 o   53.910   8.4629   35.652   10.115   54.688   15.786   22.394   13.174   65.811   10.841   41.535   12.677 24.27660 16.68029 
1 1 1   -4   39   12 o   30.685   9.8514   11.450   7.8538   18.408   12.441   6.8391   10.127   38.112   12.413   27.934   10.918 10.17849 16.53071 
1 1 1   -4   39   13 o   39.399   12.837   19.903   13.305   19.903   13.305   0.0000   0.0000   39.399   12.837  ?   ?  0.000000 12.83687 
1 1 1   -4   39   14 o   14.664   6.6296  -2.3319   4.7615 -11.3109   9.7708   0.4644   5.4527   18.026   8.5848   17.918   7.6124 0.1080952 11.47375 
1 1 1   -4   39   15 o   18.449   8.4324  -4.4496   7.9695  -4.4496   7.9695   0.0000   0.0000   18.449   8.4324  ?   ?  0.000000 8.432448 
1 1 1   -4   40    1 o   45.386   9.2859   25.614   9.3356   25.389   12.908   25.860   13.518   44.357   12.277   44.693   12.635 -0.3367043 17.61722 
1 1 1   -4   40    2 o   23.587   9.7741   2.4848   8.6492   0.7597   14.501   3.4373   10.776   28.256   12.216   26.351   10.914 1.905745 16.38095 
1 1 1   -4   40    3 o  123.701   7.1520  181.522   20.195  236.634   30.989  140.838   26.625  139.323   9.7643  106.414   11.076 32.90838 14.76558 
1 1 1   -4   40    4 o   41.805   14.849   21.605   17.862   21.605   17.862   0.0000   0.0000   41.805   14.849  ?   ?  0.000000 14.84930 
1 1 1   -4   40    5 o   32.581   10.974   12.662   9.7015   26.372   17.109   6.1645   11.778   44.814   14.553   28.853   11.612 15.96015 18.61825 
1 1 1   -4   40    6 o   46.235   10.106   27.057   10.411   46.822   17.308   15.851   13.033   59.675   13.019   36.336   12.703 23.33892 18.18955 
1 1 1   -4   40    7 o   65.733   8.1845   52.511   12.067   52.979   19.738   52.231   15.248   62.828   14.056   64.314   10.719 -1.486038 17.67707 
1 1 1   -4   40    8 o   67.044   10.348   56.450   15.393   0.0000   0.0000   56.450   15.393  ?   ?    67.044   10.348 0.000000 10.34810 
1 1 1   -4   40    9 o   30.708   11.289   10.253   10.436   0.0000   0.0000   10.253   10.436  ?   ?    30.708   11.289 0.000000 11.28920 
1 1 1   -4   40   10 f   27.558   9.9674   8.2357   8.0876   14.188   12.518   3.9710   10.596   34.679   12.419   26.292   10.849 8.387594 16.49026 
1 1 1   -4   40   11 o   25.226   9.6304   5.9452   7.7455   3.1240   12.017   7.9501   10.130   27.018   11.381   28.675   10.997 -1.657129 15.82598 
1 1 1   -4   40   12 o   67.500   7.6628   55.228   11.648   65.764   18.114   47.800   15.209   71.538   11.430   60.860   11.318 10.67835 16.08525 
1 1 1   -4   40   13 o   28.305   11.458   6.0901   11.542   6.0901   11.542   0.0000   0.0000   28.305   11.458  ?   ?  0.000000 11.45799 
1 1 1   -4   40   14 o   47.990   13.466   31.669   15.414   31.669   15.414   0.0000   0.0000   47.990   13.466  ?   ?  0.000000 13.46587 
1 1 1   -4   40   15 o   56.693   12.514   43.362   15.828   43.362   15.828   0.0000   0.0000   56.693   12.514  ?   ?  0.000000 12.51413 
1 1 1   -4   41    1 o   67.842   8.3053   56.084   12.648   41.077   20.763   64.938   15.948   54.161   15.770   72.220   9.8924 -18.05894 18.61588 
1 1 1   -4   41    2 o   64.921   8.3075   51.448   12.081   36.454   20.332   59.631   15.019   51.101   15.777   69.220   9.7336 -18.11909 18.53819 
1 1 1   -4   41    3 o   32.314   10.680   12.743   9.1962  -8.3496   15.265   24.761   11.522   24.979   11.510   43.595   11.401 -18.61600 16.20113 
1 1 1   -4   41    4 o   60.311   14.911   50.378   20.498   50.378   20.498   0.0000   0.0000   60.311   14.911  ?   ?  0.000000 14.91118 
1 1 1   -4   41    5 o   72.039   12.957   68.525   20.612   68.525   20.612   0.0000   0.0000   72.039   12.957  ?   ?  0.000000 12.95728 
1 1 1   -4   41    6 o   58.821   8.7505   42.790   11.441   46.535   18.460   40.456   14.578   58.379   13.979   55.595   11.804 2.784504 18.29571 
1 1 1   -4   41    7 o   74.466   7.7537   67.231   13.043   67.013   21.015   67.368   16.634   70.738   13.451   73.149   10.196 -2.411278 16.87840 
1 1 1   -4   41    8 o   45.984   9.4643   26.777   9.6441   16.167   16.310   32.481   11.959   37.252   14.031   50.165   10.724 -12.91323 17.65997 
1 1 1   -4   41    9 o   13.582   6.7218 -16.9999   7.7699   0.0000   0.0000 -16.9999   7.7699  ?   ?    13.582   6.7218 0.000000 6.721790 
1 1 1   -4   41   10 o   27.190   10.983   5.5955   10.580   0.0000   0.0000   5.5955   10.580  ?   ?    27.190   10.983 0.000000 10.98337 
1 1 1   -4   41   11 o   25.908   9.7657   6.7324   7.9040   7.3745   12.237   6.2727   10.354   29.504   11.849   27.422   10.938 2.082586 16.12584 
1 1 1   -4   41   12 o   27.557   11.422   4.8765   11.814   4.8765   11.814   0.0000   0.0000   27.557   11.422  ?   ?  0.000000 11.42169 
1 1 1   -4   41   13 o   37.164   12.817   18.016   13.247   18.016   13.247   0.0000   0.0000   37.164   12.817  ?   ?  0.000000 12.81738 
1 1 1   -4   41   14 o   49.788   13.596   34.929   15.951   34.929   15.951   0.0000   0.0000   49.788   13.596  ?   ?  0.000000 13.59563 
1 1 1   -4   42    1 o   42.615   10.298   23.520   9.9474   9.0587   18.121   29.757   11.901   34.019   14.127   47.660   11.100 -13.64107 17.96587 
1 1 1   -4   42    2 o   39.750   14.781   19.843   17.981   19.843   17.981   0.0000   0.0000   39.750   14.781  ?   ?  0.000000 14.78129 
1 1 1   -4   42    3 o   42.059   10.894   23.167   10.587   31.131   18.154   19.062   13.032   47.072   14.963   38.260   12.716 8.811783 19.63689 
1 1 1   -4   42    5 o   42.332   10.670   23.384   10.349   39.853   17.768   14.929   12.731   53.411   14.249   35.002   12.525 18.40932 18.97116 
1 1 1   -4   42    6 o   40.332   14.228   21.352   16.377   21.352   16.377   0.0000   0.0000   40.332   14.228  ?   ?  0.000000 14.22849 
1 1 1   -4   42    7 o   18.742   8.3774  -2.2114   7.3647   1.2983   13.670  -3.6468   8.7418   27.205   11.811   19.769   8.9559 7.435659 14.82219 
1 1 1   -4   42    8 o   29.599   10.222   10.478   8.4259   25.601   13.707   1.2925   10.683   43.336   12.866   24.514   10.540 18.82243 16.63235 
1 1 1   -4   42    9 o   31.314   10.647   12.108   9.1329  -3.0326   14.011   23.294   12.043   25.451   11.451   41.556   11.984 -16.10566 16.57535 
1 1 1   -4   42   10 o   14.275   7.0171 -15.2963   7.9892   0.0000   0.0000 -15.2963   7.9892  ?   ?    14.275   7.0171 0.000000 7.017056 
1 1 1   -4   42   11 o   33.320   12.349   13.325   12.530   13.325   12.530   0.0000   0.0000   33.320   12.349  ?   ?  0.000000 12.34861 
1 1 1   -4   42   12 o   39.140   13.255   20.915   14.154   20.915   14.154   0.0000   0.0000   39.140   13.255  ?   ?  0.000000 13.25519 
1 1 1   -4   43    2 f   29.388   11.694   7.9193   11.806   0.0000   0.0000   7.9193   11.806  ?   ?    29.388   11.694 0.000000 11.69394 
1 1 1   -4   43    3 o   36.807   11.116   17.834   10.166  -0.8741   18.122   26.425   12.280   29.456   13.156   44.229   11.866 -14.77295 17.71683 
1 1 1   -4   43    4 o   36.716   10.862   17.744   9.7830   20.681   16.246   16.073   12.254   39.419   14.144   35.425   12.322 3.993420 18.75823 
1 1 1   -4   43    5 o   16.065   7.6201  -8.0979   7.5442  -1.3299   14.234 -10.7420   8.8967   26.268   11.700   16.919   8.0945 9.349188 14.22744 
1 1 1   -4   43    6 o   17.563   8.1016  -4.8296   7.5916  -0.4461   13.985  -6.6609   9.0393   26.370   11.680   18.639   8.6814 7.731148 14.55293 
1 1 1   -4   43    7 o   55.311   14.720   44.836   18.991   44.836   18.991   0.0000   0.0000   55.311   14.720  ?   ?  0.000000 14.71971 
1 1 1   -4   43    8 o   27.632   10.335   8.3687   8.8164  -2.2708   13.141   17.077   11.889   24.780   11.125   35.896   12.148 -11.11521 16.47258 
1 1 1   -4   43    9 o   38.738   10.429   19.994   9.4654   35.386   14.473   8.4893   12.512   50.355   12.576   29.852   11.984 20.50275 17.37185 
1 1 1   -4   43   10 o   35.076   12.703   15.874   13.141   15.874   13.141   0.0000   0.0000   35.076   12.703  ?   ?  0.000000 12.70262 
1 1 1   -4   44    1 o   17.814   8.0932  -3.1726   7.2008 -24.1786   16.236   1.9708   8.0341   20.986   10.250   21.999   9.2884 -1.013401 13.83247 
1 1 1   -4   44    2 o   33.497   11.833   14.419   11.331   0.0000   0.0000   14.419   11.331  ?   ?    33.497   11.833 0.000000 11.83347 
1 1 1   -4   44    3 o   32.308   12.066   12.647   12.007   0.0000   0.0000   12.647   12.007  ?   ?    32.308   12.066 0.000000 12.06579 
1 1 1   -4   44    4 o   24.638   10.016   4.6652   8.8623   5.9790   16.586   4.1403   10.484   30.714   13.169   25.629   10.702 5.085232 16.96926 
1 1 1   -4   44    5 o   25.592   10.095   6.0978   8.7272   4.1735   15.331   7.0202   10.615   29.113   12.573   27.584   11.051 1.528543 16.73922 
1 1 1   -4   44    6 o   38.656   10.927   20.298   10.111   17.769   16.809   21.732   12.657   36.861   14.158   39.400   12.490 -2.539120 18.88010 
1 1 1   -4   44    7 o   29.009   10.684   9.8841   9.3536   21.328   15.964   3.9012   11.543   38.965   14.015   26.278   11.116 12.68703 17.88853 
1 1 1   -4   44    8 o   43.754   13.974   28.056   15.817   28.056   15.817   0.0000   0.0000   43.754   13.974  ?   ?  0.000000 13.97350 
1 1 1   -4   44    9 o   32.450   12.476   12.351   13.062   12.351   13.062   0.0000   0.0000   32.450   12.476  ?   ?  0.000000 12.47643 
1 1 1   -4   45    1 o   21.388   9.1833   1.2489   8.0874   3.7368   12.011  -0.8146   10.939   26.326   11.245   23.092   10.273 3.234676 15.23105 
1 1 1   -4   45    2 o   13.279   6.5188 -12.6232   6.8254 -10.8028   13.601 -13.2360   7.8910   21.759   10.294   14.603   7.1354 7.155466 12.52534 
1 1 1   -4   45    3 o   31.045   11.905   11.447   11.871   0.0000   0.0000   11.447   11.871  ?   ?    31.045   11.905 0.000000 11.90462 
1 1 1   -4   45    4 o   28.865   11.489   8.5397   11.398   0.0000   0.0000   8.5397   11.398  ?   ?    28.865   11.489 0.000000 11.48859 
1 1 1   -4   45    5 o   23.095   9.8178   2.2878   9.0793   12.615   15.207  -3.4325   11.318   33.127   13.242   22.310   10.140 10.81687 16.67814 
1 1 1   -4   45    6 o   22.047   9.4165   1.6379   8.4217   9.2298   13.359  -3.3695   10.849   30.395   12.319   21.890   9.9407 8.505342 15.82940 
1 1 1   -4   46    1 o   16.962   8.1916 -12.5644   9.6188   0.0000   0.0000 -12.5644   9.6188  ?   ?    16.962   8.1916 0.000000 8.191623 
1 1 1   -3  -48    1 f   52.741   10.035   40.091   11.690   58.043   18.232   27.557   15.234   58.399   13.832   39.160   13.731 19.23883 19.49007 
1 1 1   -3  -48    2 o   16.176   7.8694 -12.0472   9.3057   7.1377   13.498 -29.4258   12.847   26.937   11.715   15.971   8.0167 10.96660 14.19521 
1 1 1   -3  -48    3 o   25.038   11.498   0.9594   15.052   0.9594   15.052   0.0000   0.0000   25.038   11.498  ?   ?  0.000000 11.49810 
1 1 1   -3  -48    4 o   31.370   13.233   15.475   16.285   15.475   16.285   0.0000   0.0000   31.370   13.233  ?   ?  0.000000 13.23333 
1 1 1   -3  -48    5 o   37.041   10.788   21.346   9.7155   41.434   15.373   7.9861   12.537   48.741   13.362   26.716   11.452 22.02492 17.59767 
1 1 1   -3  -48    6 o   29.352   10.896   13.024   9.7637   32.665   16.145   1.6984   12.260   41.184   14.152   23.519   10.635 17.66515 17.70260 
1 1 1   -3  -48    7 o   36.278   12.618   23.165   12.851   0.0000   0.0000   23.165   12.851  ?   ?    36.278   12.618 0.000000 12.61815 
1 1 1   -3  -48    8 o   29.455   11.851   13.450   12.265   0.0000   0.0000   13.450   12.265  ?   ?    29.455   11.851 0.000000 11.85138 
1 1 1   -3  -48    9 o   35.029   13.705   23.940   15.971   23.940   15.971   0.0000   0.0000   35.029   13.705  ?   ?  0.000000 13.70473 
1 1 1   -3  -48   10 o   31.980   10.970   16.593   9.7006  -0.0001   15.036   28.423   12.696   24.021   11.191   40.075   12.483 -16.05353 16.76482 
1 1 1   -3  -48   11 o   43.083   10.997   29.771   10.896   43.007   16.832   20.223   14.295   46.506   14.354   32.943   12.943 13.56368 19.32780 
1 1 1   -3  -47    1 o   20.004   9.1185  -2.1877   9.2370  -1.8305   11.855  -2.7397   14.737   22.477   10.278   24.206   11.209 -1.728445 15.20757 
1 1 1   -3  -47    2 o   21.163   9.8800  -5.0805   11.819  -5.0805   11.819   0.0000   0.0000   21.163   9.8800  ?   ?  0.000000 9.879967 
1 1 1   -3  -47    3 o   57.674   8.7616   44.966   11.220   54.055   17.253   38.305   14.770   57.875   13.285   48.562   13.007 9.312599 18.59274 
1 1 1   -3  -47    4 o   21.271   10.027  -6.5815   12.685  -6.5815   12.685   0.0000   0.0000   21.271   10.027  ?   ?  0.000000 10.02666 
1 1 1   -3  -47    5 o   23.315   10.709  -1.4116   13.064  -1.4116   13.064   0.0000   0.0000   23.315   10.709  ?   ?  0.000000 10.70875 
1 1 1   -3  -47    6 o   27.756   10.738   10.361   9.7179   22.781   14.259  -0.4120   13.280   36.462   13.228   23.751   10.867 12.71037 17.11958 
1 1 1   -3  -47    7 o   68.634   8.2029   63.150   12.651   56.944   19.138   67.968   16.861   56.358   14.672   67.122   11.363 -10.76447 18.55715 
1 1 1   -3  -47    8 f   29.129   12.410   11.094   14.562   11.094   14.562   0.0000   0.0000   29.129   12.410  ?   ?  0.000000 12.41021 
1 1 1   -3  -47    9 o   40.519   13.172   29.057   14.012   0.0000   0.0000   29.057   14.012  ?   ?    40.519   13.172 0.000000 13.17151 
1 1 1   -3  -47   10 o   59.473   12.708   58.409   16.799   0.0000   0.0000   58.409   16.799  ?   ?    59.473   12.708 0.000000 12.70750 
1 1 1   -3  -47   11 o   18.289   8.4787  -3.1386   8.4683  -1.9746   13.246  -3.9432   11.013   22.568   10.511   20.269   9.4869 2.299265 14.15884 
1 1 1   -3  -47   12 o   27.727   10.627   11.414   9.4564   9.9457   14.815   12.424   12.284   27.815   12.181   28.652   11.737 -0.8373451 16.91581 
1 1 1   -3  -47   13 o   17.793   8.3307  -4.0836   8.5037 -20.5402   13.675   6.2913   10.858   17.886   8.8633   24.596   10.602 -6.710337 13.81866 
1 1 1   -3  -47   14 o   32.666   13.377   20.692   15.949   20.692   15.949   0.0000   0.0000   32.666   13.377  ?   ?  0.000000 13.37680 
1 1 1   -3  -47   15 o   19.475   9.4081  -9.6600   12.712  -9.6600   12.712   0.0000   0.0000   19.475   9.4081  ?   ?  0.000000 9.408081 
1 1 1   -3  -46    1 o   33.770   10.449   15.995   8.9132   1.3320   14.118   25.713   11.493   25.994   11.611   41.907   11.579 -15.91298 16.39765 
1 1 1   -3  -46    2 o   35.224   13.206   18.384   14.413   18.384   14.413   0.0000   0.0000   35.224   13.206  ?   ?  0.000000 13.20634 
1 1 1   -3  -46    3 o   31.353   10.568   13.616   8.9972   7.6376   14.058   17.764   11.710   28.771   12.223   34.795   12.048 -6.023418 17.16285 
1 1 1   -3  -46    4 o   29.991   10.482   12.223   8.8730  -2.2683   14.212   21.480   11.359   24.485   11.217   37.941   11.805 -13.45675 16.28487 
1 1 1   -3  -46    5 o   51.884   15.138   46.243   19.115   46.243   19.115   0.0000   0.0000   51.884   15.138  ?   ?  0.000000 15.13778 
1 1 1   -3  -46    6 o   73.745   12.780   82.225   20.823   82.225   20.823   0.0000   0.0000   73.745   12.780  ?   ?  0.000000 12.77997 
1 1 1   -3  -46    7 o   25.187   10.086   6.7551   8.8398   8.8532   13.736   5.2719   11.549   28.844   12.160   25.838   11.031 3.005833 16.41817 
1 1 1   -3  -46    8 o   64.208   8.4518   54.622   12.139   65.786   18.395   46.011   16.155   65.416   12.725   53.726   13.211 11.69001 18.34233 
1 1 1   -3  -46    9 o   41.832   13.034   28.719   13.840   0.0000   0.0000   28.719   13.840  ?   ?    41.832   13.034 0.000000 13.03361 
1 1 1   -3  -46   10 o   25.070   10.856   4.6392   11.491   0.0000   0.0000   4.6392   11.491  ?   ?    25.070   10.856 0.000000 10.85615 
1 1 1   -3  -46   11 o   42.787   10.811   27.555   10.606   12.518   16.178   38.891   14.047   30.482   13.036   49.179   12.450 -18.69750 18.02577 
1 1 1   -3  -46   12 o   21.027   9.3155   1.0670   8.9013  -3.3969   14.289   3.8978   11.379   23.161   10.829   24.279   10.653 -1.118414 15.19069 
1 1 1   -3  -46   13 o   40.775   11.110   26.073   10.665   38.149   16.343   17.117   14.075   45.193   14.176   32.116   12.772 13.07680 19.08052 
1 1 1   -3  -46   14 o   22.371   9.6978   3.4831   9.1891   5.9150   14.316   1.7791   11.984   26.219   11.703   23.310   10.530 2.908855 15.74261 
1 1 1   -3  -46   15 o   17.577   8.3118  -5.6588   8.8466   15.400   13.948 -19.8317   11.443   30.481   12.499   16.209   8.0454 14.27239 14.86451 
1 1 1   -3  -46   16 o   35.674   13.656   25.534   15.603   25.534   15.603   0.0000   0.0000   35.674   13.656  ?   ?  0.000000 13.65628 
1 1 1   -3  -46   17 o   40.396   14.253   34.314   16.434   34.314   16.434   0.0000   0.0000   40.396   14.253  ?   ?  0.000000 14.25325 
1 1 1   -3  -45    1 o   40.114   12.209   23.388   12.231   0.0000   0.0000   23.388   12.231  ?   ?    40.114   12.209 0.000000 12.20891 
1 1 1   -3  -45    2 o   32.021   10.830   13.848   9.4479   21.172   16.069   9.9786   11.680   37.782   13.988   29.583   11.676 8.198763 18.22011 
1 1 1   -3  -45    3 o   17.210   7.9678  -4.5315   7.4417 -28.8191   11.864   11.224   9.5552   15.638   7.8288   29.679   10.820 -14.04059 13.35496 
1 1 1   -3  -45    4 o   43.136   10.178   25.576   9.9010   13.674   15.528   33.731   12.853   33.038   13.320   48.480   11.700 -15.44228 17.72867 
1 1 1   -3  -45    5 o   33.022   13.032   14.252   14.549   14.252   14.549   0.0000   0.0000   33.022   13.032  ?   ?  0.000000 13.03171 
1 1 1   -3  -45    6 o   33.654   10.784   15.842   9.4144   22.029   14.843   11.678   12.177   37.977   13.531   30.637   11.972 7.340017 18.06758 
1 1 1   -3  -45    7 o   27.651   11.991   4.9907   14.060   4.9907   14.060   0.0000   0.0000   27.651   11.991  ?   ?  0.000000 11.99104 
1 1 1   -3  -45    8 o   20.378   9.4053  -4.4008   10.252   0.0000   0.0000  -4.4008   10.252  ?   ?    20.378   9.4053 0.000000 9.405324 
1 1 1   -3  -45    9 o   23.462   9.8335   3.9454   8.9006   19.392   13.860  -6.8963   11.611   35.802   13.034   20.694   9.7037 15.10821 16.24947 
1 1 1   -3  -45   10 o   38.393   12.916   23.035   13.439   0.0000   0.0000   23.035   13.439  ?   ?    38.393   12.916 0.000000 12.91600 
1 1 1   -3  -45   11 o   48.621   12.957   37.123   14.702   0.0000   0.0000   37.123   14.702  ?   ?    48.621   12.957 0.000000 12.95669 
1 1 1   -3  -45   12 o   18.274   8.7384  -9.7279   10.342   0.0000   0.0000  -9.7279   10.342  ?   ?    18.274   8.7384 0.000000 8.738430 
1 1 1   -3  -45   13 o   38.347   10.889   21.918   10.017   21.486   14.607   22.301   13.764   36.136   13.343   36.920   13.043 -0.7841034 18.65900 
1 1 1   -3  -45   14 o   33.025   10.916   16.370   9.6064   22.627   14.046   10.871   13.167   36.712   13.154   29.177   12.072 7.535700 17.85389 
1 1 1   -3  -45   15 o   26.540   10.397   9.0973   9.2026   20.873   13.286  -1.7635   12.759   35.216   12.770   22.788   10.509 12.42832 16.53794 
1 1 1   -3  -45   16 o   25.416   9.7752   8.4220   8.0200   23.492   10.343 -14.3031   12.701   38.655   11.093   18.751   9.1380 19.90384 14.37210 
1 1 1   -3  -45   17 o   28.736   11.382   12.337   11.137   12.337   11.137   0.0000   0.0000   28.736   11.382  ?   ?  0.000000 11.38232 
1 1 1   -3  -45   18 o   25.429   11.371   5.4739   13.581   5.4739   13.581   0.0000   0.0000   25.429   11.371  ?   ?  0.000000 11.37071 
1 1 1   -3  -44    1 o   50.868   9.0413   33.448   10.157   32.358   15.524   34.264   13.430   46.828   13.636   49.486   11.970 -2.657837 18.14495 
1 1 1   -3  -44    3 o   24.073   10.533   0.8486   11.055   0.8486   11.055   0.0000   0.0000   24.073   10.533  ?   ?  0.000000 10.53289 
1 1 1   -3  -44    4 o   41.005   12.991   24.441   13.694   24.441   13.694   0.0000   0.0000   41.005   12.991  ?   ?  0.000000 12.99134 
1 1 1   -3  -44    5 o   80.134   7.5985   80.018   13.792   99.631   20.260   63.079   18.828   86.608   10.413   66.464   12.822 20.14375 16.51748 
1 1 1   -3  -44    6 o   60.188   8.9273   46.867   11.945   48.995   17.631   45.061   16.241   57.424   13.603   55.592   12.980 1.831429 18.80256 
1 1 1   -3  -44    7 o   32.290   12.147   13.447   12.214   0.0000   0.0000   13.447   12.214  ?   ?    32.290   12.147 0.000000 12.14652 
1 1 1   -3  -44    8 o   46.750   14.908   35.216   18.008   35.216   18.008   0.0000   0.0000   46.750   14.908  ?   ?  0.000000 14.90756 
1 1 1   -3  -44    9 o   36.420   13.418   19.344   14.756   19.344   14.756   0.0000   0.0000   36.420   13.418  ?   ?  0.000000 13.41782 
1 1 1   -3  -44   10 o   31.962   11.054   13.974   9.8558   11.348   13.622   16.859   14.277   30.971   12.480   34.562   13.103 -3.591114 18.09532 
1 1 1   -3  -44   11 o   24.039   9.8102   5.0204   8.5414 -11.9079   12.303   20.772   11.868   19.826   9.4942   37.455   12.118 -17.62842 15.39398 
1 1 1   -3  -44   12 o   36.257   12.776   19.836   13.200   0.0000   0.0000   19.836   13.200  ?   ?    36.257   12.776 0.000000 12.77582 
1 1 1   -3  -44   13 o   35.560   12.053   18.866   11.704   0.0000   0.0000   18.866   11.704  ?   ?    35.560   12.053 0.000000 12.05324 
1 1 1   -3  -44   14 o   13.494   6.6505 -13.7511   7.3353 -12.2247   10.318 -15.3110   10.430   17.555   8.4796   16.814   8.2129 0.7412586 11.80488 
1 1 1   -3  -44   15 o   61.964   8.5621   50.938   11.838   55.016   16.916   47.024   16.572   59.813   12.728   54.258   13.403 5.555702 18.48350 
1 1 1   -3  -44   16 o   15.799   7.5664  -8.3319   7.8175 -13.8744   11.198  -3.0630   10.918   17.848   8.6714   21.185   9.7520 -3.336365 13.04968 
1 1 1   -3  -44   17 o   19.729   8.8666  -0.7619   8.3731   4.3435   11.899  -5.7689   11.784   25.112   10.959   20.763   9.7485 4.349110 14.66734 
1 1 1   -3  -44   18 o   23.226   10.537   0.4869   12.155   0.4869   12.155   0.0000   0.0000   23.226   10.537  ?   ?  0.000000 10.53723 
1 1 1   -3  -44   19 o   28.070   11.888   10.314   13.228   10.314   13.228   0.0000   0.0000   28.070   11.888  ?   ?  0.000000 11.88826 
1 1 1   -3  -44   20 o   33.492   12.112   19.326   11.941   19.326   11.941   0.0000   0.0000   33.492   12.112  ?   ?  0.000000 12.11159 
1 1 1   -3  -43    1 o   14.614   6.9769  -7.9288   6.5359 -20.9367   9.5000   3.7613   9.0060   14.810   7.3476   24.304   10.013 -9.493804 12.41956 
1 1 1   -3  -43    2 o   40.635   9.7829   21.575   9.0031   22.412   13.059   20.817   12.429   40.381   12.672   39.117   12.374 1.264248 17.71207 
1 1 1   -3  -43    4 o   26.464   10.988   4.6471   10.962   0.0000   0.0000   4.6471   10.962  ?   ?    26.464   10.988 0.000000 10.98805 
1 1 1   -3  -43    5 o   86.863   9.9025   96.907   19.367   0.0000   0.0000   96.907   19.367  ?   ?    86.863   9.9025 0.000000 9.902539 
1 1 1   -3  -43    6 o   66.699   8.0480   55.446   12.057   40.430   18.417   66.708   15.950   52.010   14.763   71.795   9.9591 -19.78508 17.80807 
1 1 1   -3  -43    7 o   21.949   9.6628  -0.4652   9.4345   8.1676   14.544  -6.7367   12.396   30.629   12.682   22.169   10.271 8.460770 16.31919 
1 1 1   -3  -43    8 o   50.664   9.3347   33.347   10.442   15.627   15.052   49.788   14.499   35.049   13.414   61.079   10.747 -26.03023 17.18816 
1 1 1   -3  -43    9 o   22.560   10.224  -3.0678   11.405  -3.0678   11.405   0.0000   0.0000   22.560   10.224  ?   ?  0.000000 10.22402 
1 1 1   -3  -43   10 o   31.609   12.214   11.947   12.564   11.947   12.564   0.0000   0.0000   31.609   12.214  ?   ?  0.000000 12.21446 
1 1 1   -3  -43   11 o   19.774   8.7963  -1.1764   8.0181   7.1462   11.322  -9.5488   11.356   27.727   11.303   19.884   9.4070 7.843143 14.70509 
1 1 1   -3  -43   12 o   15.793   7.5238  -8.0818   7.5178  -7.6638   10.750  -8.4818   10.517   19.837   9.3131   19.293   9.1050 0.5443306 13.02443 
1 1 1   -3  -43   13 f   30.349   9.8588   12.315   7.8510   12.739   11.096   11.889   11.110   31.223   11.611   30.587   11.567 0.6358395 16.38971 
1 1 1   -3  -43   14 o   48.053   13.398   35.785   15.311   0.0000   0.0000   35.785   15.311  ?   ?    48.053   13.398 0.000000 13.39801 
1 1 1   -3  -43   15 o   54.027   9.3219   39.188   11.128   35.218   15.825   43.072   15.652   46.882   13.800   53.112   12.970 -6.230583 18.93808 
1 1 1   -3  -43   16 f   37.487   10.851   20.354   9.8560   24.786   13.905   15.879   13.973   39.581   13.134   33.283   12.876 6.297691 18.39270 
1 1 1   -3  -43   17 o   42.271   10.716   25.833   10.397   14.159   14.722   37.449   14.685   32.142   12.966   48.872   12.915 -16.73025 18.30071 
1 1 1   -3  -43   18 o   48.576   9.9168   33.085   10.669   35.724   15.141   30.482   15.036   46.719   13.426   42.738   13.622 3.981064 19.12621 
1 1 1   -3  -43   19 o   52.570   9.0859   37.880   10.554   37.017   14.075   38.987   15.950   48.196   12.600   47.928   13.782 0.2683983 18.67388 
1 1 1   -3  -43   20 f   52.596   13.682   47.067   16.652   47.067   16.652   0.0000   0.0000   52.596   13.682  ?   ?  0.000000 13.68231 
1 1 1   -3  -43   21 o   42.919   13.770   33.796   15.347   33.796   15.347   0.0000   0.0000   42.919   13.770  ?   ?  0.000000 13.77031 
1 1 1   -3  -42    1 o   18.423   8.6625  -8.5944   9.3641  -8.5944   9.3641   0.0000   0.0000   18.423   8.6625  ?   ?  0.000000 8.662527 
1 1 1   -3  -42    2 o  101.358   6.7458  122.854   15.585  103.246   22.595  140.647   21.525   89.679   11.237  106.914   8.8618 -17.23467 14.31077 
1 1 1   -3  -42    3 o   22.624   9.2767   2.9820   7.6828   10.409   11.137  -3.7607   10.612   30.935   11.607   21.937   9.9095 8.997618 15.26169 
1 1 1   -3  -42    4 o  107.522   9.4122  143.841   22.966   0.0000   0.0000  143.841   22.966  ?   ?   107.522   9.4122 0.000000 9.412238 
1 1 1   -3  -42    5 o  145.065   9.5787  262.364   31.676   0.0000   0.0000  262.364   31.676  ?   ?   145.065   9.5787 0.000000 9.578661 
1 1 1   -3  -42    6 o   22.850   9.4734   2.7386   8.1306  -7.0369   11.832   11.485   11.192   21.802   10.077   31.639   11.680 -9.837660 15.42676 
1 1 1   -3  -42    7 o   59.697   8.2899   44.227   11.039   43.925   16.027   44.500   15.227   56.806   12.634   57.688   11.909 -0.8818932 17.36187 
1 1 1   -3  -42    8 f   26.380   10.265   6.5895   8.9213  -7.6078   13.841   16.681   11.669   23.496   10.874   35.782   12.035 -12.28536 16.22016 
1 1 1   -3  -42    9 o   69.173   7.7979   58.945   12.150   53.799   17.575   63.656   16.816   62.691   12.665   69.776   10.867 -7.084900 16.68829 
1 1 1   -3  -42   10 o   33.846   12.489   14.160   12.791   0.0000   0.0000   14.160   12.791  ?   ?    33.846   12.489 0.000000 12.48882 
1 1 1   -3  -42   11 o   31.750   12.324   11.324   12.833   11.324   12.833   0.0000   0.0000   31.750   12.324  ?   ?  0.000000 12.32388 
1 1 1   -3  -42   12 f   59.155   8.6180   44.443   11.344   41.341   16.148   47.466   15.938   53.621   13.221   58.402   12.294 -4.780823 18.05421 
1 1 1   -3  -42   13 o   44.931   10.036   26.980   10.076   45.741   14.292   8.4369   14.209   57.998   11.154   30.330   12.544 27.66884 16.78606 
1 1 1   -3  -42   14 o   36.632   10.838   18.479   9.7408   21.074   13.814   15.912   13.738   38.229   13.092   34.524   12.904 3.704525 18.38227 
1 1 1   -3  -42   15 o   21.687   9.9997  -4.9711   11.548   0.0000   0.0000  -4.9711   11.548  ?   ?    21.687   9.9997 0.000000 9.999705 
1 1 1   -3  -42   16 o   40.248   10.845   22.839   10.230   30.625   14.508   15.140   14.427   44.767   13.223   33.593   13.059 11.17449 18.58449 
1 1 1   -3  -42   17 o   58.507   8.0622   44.085   10.526   42.922   14.886   45.248   14.886   53.954   12.308   55.772   11.999 -1.817951 17.18958 
1 1 1   -3  -42   18 o   58.013   8.9705   44.741   11.546   23.766   16.302   65.849   16.354   38.390   14.110   68.640   10.745 -30.24953 17.73589 
1 1 1   -3  -42   19 o   56.383   8.5122   41.984   10.660   39.996   16.143   43.521   14.195   49.698   13.720   54.327   11.741 -4.628723 18.05755 
1 1 1   -3  -42   20 o   43.857   9.9461   27.093   9.7688   47.514   15.129   12.489   12.794   56.144   12.111   30.575   12.171 25.56864 17.16957 
1 1 1   -3  -42   21 o   22.304   10.209  -1.9192   11.734  -1.9192   11.734   0.0000   0.0000   22.304   10.209  ?   ?  0.000000 10.20859 
1 1 1   -3  -42   22 o   28.125   11.904   9.2071   13.249   9.2071   13.249   0.0000   0.0000   28.125   11.904  ?   ?  0.000000 11.90378 
1 1 1   -3  -41    1 o   65.888   11.377   55.323   16.563   55.323   16.563   0.0000   0.0000   65.888   11.377  ?   ?  0.000000 11.37682 
1 1 1   -3  -41    2 o   23.500   9.3096   4.1617   7.4514   11.901   11.388  -1.6324   9.8535   32.581   11.822   22.338   9.8530 10.24296 15.38928 
1 1 1   -3  -41    4 o   27.075   10.060   7.4779   8.3267  -6.2951   12.083   19.934   11.491   22.630   10.358   39.303   11.807 -16.67330 15.70651 
1 1 1   -3  -41    5 o   21.450   9.7003  -4.1246   10.202   0.0000   0.0000  -4.1246   10.202  ?   ?    21.450   9.7003 0.000000 9.700284 
1 1 1   -3  -41    6 o   49.241   12.407   32.166   13.997   0.0000   0.0000   32.166   13.997  ?   ?    49.241   12.407 0.000000 12.40719 
1 1 1   -3  -41    7 o   33.820   10.898   14.312   9.6044   18.724   14.697   11.024   12.689   38.530   13.488   32.379   12.335 6.150951 18.27761 
1 1 1   -3  -41    8 o   24.192   9.7886   3.9939   8.4191   11.933   12.187  -3.2548   11.645   32.699   12.167   23.336   10.475 9.363445 16.05467 
1 1 1   -3  -41    9 o   20.610   9.0569  -1.0401   8.2534 -12.0608   11.890   9.2085   11.466   20.180   9.5701   30.276   11.677 -10.09666 15.09734 
1 1 1   -3  -41   10 o   58.985   8.5561   43.214   11.232   45.809   16.222   40.824   15.568   58.396   12.495   54.961   12.622 3.434402 17.76109 
1 1 1   -3  -41   11 o   39.787   10.628   20.809   9.8775   11.890   14.137   29.317   13.807   33.249   12.926   46.290   12.652 -13.04150 18.08787 
1 1 1   -3  -41   12 o   55.449   13.001   42.473   16.238   42.473   16.238   0.0000   0.0000   55.449   13.001  ?   ?  0.000000 13.00110 
1 1 1   -3  -41   13 o   31.074   10.685   11.997   9.2044  -1.7337   13.057   25.560   12.977   25.002   11.167   43.017   12.450 -18.01425 16.72454 
1 1 1   -3  -41   14 o   51.570   9.5201   34.379   10.840   38.966   15.477   29.962   15.188   52.624   12.925   45.686   13.538 6.937969 18.71712 
1 1 1   -3  -41   15 o   32.985   10.929   14.286   9.6280   12.384   13.540   16.232   13.694   32.593   12.656   35.221   12.935 -2.627258 18.09658 
1 1 1   -3  -41   16 o   18.898   9.0512 -12.3636   11.191   0.0000   0.0000 -12.3636   11.191  ?   ?    18.898   9.0512 0.000000 9.051247 
1 1 1   -3  -41   17 o   25.013   11.032   0.8369   12.351   0.0000   0.0000   0.8369   12.351  ?   ?    25.013   11.032 0.000000 11.03213 
1 1 1   -3  -41   18 o   45.995   8.7598   27.710   8.8992   26.441   14.571   28.465   11.239   41.697   13.421   45.090   10.977 -3.392792 17.33886 
1 1 1   -3  -41   19 o   44.953   8.9082   26.820   8.8555   20.263   14.620   30.620   11.129   36.770   13.387   46.823   10.614 -10.05316 17.08415 
1 1 1   -3  -41   20 o   21.558   8.8248   3.6095   6.9380  -3.2564   12.647   6.5656   8.2983   22.978   10.547   24.963   9.8447 -1.984200 14.42798 
1 1 1   -3  -41   21 o   44.424   9.8512   27.453   9.7694   39.013   15.084   19.101   12.822   49.930   13.039   35.422   12.581 14.50874 18.11899 
1 1 1   -3  -41   22 o   28.227   11.944   8.0734   13.334   8.0734   13.334   0.0000   0.0000   28.227   11.944  ?   ?  0.000000 11.94431 
1 1 1   -3  -41   23 o   24.903   10.666   4.7989   10.860   4.7989   10.860   0.0000   0.0000   24.903   10.666  ?   ?  0.000000 10.66622 
1 1 1   -3  -40    1 o   51.756   8.4508   32.621   9.6809   34.537   14.618   31.124   12.920   51.792   12.464   49.424   11.603 2.368034 17.02870 
1 1 1   -3  -40    3 o   72.527   11.152   65.654   17.948   65.654   17.948   0.0000   0.0000   72.527   11.152  ?   ?  0.000000 11.15166 
1 1 1   -3  -40    4 o   27.526   10.034   7.8431   8.2172  -2.2925   12.401   15.776   10.971   24.917   11.019   35.922   11.653 -11.00525 16.03819 
1 1 1   -3  -40    5 o   18.098   8.2936  -4.8694   7.7752 -11.9903   11.236   1.6731   10.770   19.716   9.3366   25.308   10.723 -5.591198 14.21817 
1 1 1   -3  -40    6 o  100.539   6.7709  119.581   15.515  106.467   22.482  131.505   21.437   92.667   10.784  104.205   9.0640 -11.53819 14.08744 
1 1 1   -3  -40    7 o   29.628   11.810   6.9479   12.063   0.0000   0.0000   6.9479   12.063  ?   ?    29.628   11.810 0.000000 11.81016 
1 1 1   -3  -40    8 o   54.189   8.9800   36.220   10.765   27.235   15.519   44.554   14.945   45.431   13.737   59.056   11.453 -13.62484 17.88509 
1 1 1   -3  -40    9 o   50.648   9.4919   32.067   10.616   53.867   15.309   11.874   14.734   65.433   10.566   34.285   13.233 31.14810 16.93350 
1 1 1   -3  -40   10 o   47.615   9.8088   28.659   10.350   33.579   14.977   24.160   14.320   50.219   12.932   42.807   13.245 7.411644 18.51097 
1 1 1   -3  -40   11 o   45.021   10.245   25.972   10.335   36.845   14.805   15.637   14.433   52.713   12.451   36.360   13.291 16.35274 18.21220 
1 1 1   -3  -40   12 o   15.239   7.3589 -11.3889   7.7588   0.0000   10.814 -23.4721   11.139   24.082   10.479   16.309   8.0670 7.773531 13.22460 
1 1 1   -3  -40   13 o   32.146   12.486   10.575   13.180   10.575   13.180   0.0000   0.0000   32.146   12.486  ?   ?  0.000000 12.48581 
1 1 1   -3  -40   14 o   38.946   13.161   20.093   13.954   20.093   13.954   0.0000   0.0000   38.946   13.161  ?   ?  0.000000 13.16136 
1 1 1   -3  -40   15 o   35.232   10.869   16.217   9.6513   18.147   13.689   14.310   13.610   37.245   13.019   34.488   12.853 2.757713 18.29428 
1 1 1   -3  -40   16 o   46.490   9.2921   27.807   9.5566   13.973   14.863   37.558   12.478   34.500   13.297   53.447   10.559 -18.94672 16.97946 
1 1 1   -3  -40   17 o   50.890   11.553   35.280   13.169   0.0000   0.0000   35.280   13.169  ?   ?    50.890   11.553 0.000000 11.55323 
1 1 1   -3  -40   18 o   21.320   9.5236  -1.6666   9.5010   0.0000   0.0000  -1.6666   9.5010  ?   ?    21.320   9.5236 0.000000 9.523619 
1 1 1   -3  -40   19 o   42.390   9.8532   24.096   9.3927   13.522   14.751   31.308   12.181   33.290   13.127   47.425   11.355 -14.13453 17.35640 
1 1 1   -3  -40   20 o   32.353   10.222   14.153   8.4837   5.0113   13.453   20.189   10.931   27.693   11.866   37.693   11.556 -9.999847 16.56362 
1 1 1   -3  -40   21 o   39.097   10.287   21.283   9.3428   31.771   14.567   13.954   12.177   45.482   13.199   32.243   12.128 13.23892 17.92520 
1 1 1   -3  -40   22 o   36.886   12.427   20.479   12.440   20.479   12.440   0.0000   0.0000   36.886   12.427  ?   ?  0.000000 12.42656 
1 1 1   -3  -40   23 o   46.585   13.949   35.757   16.059   35.757   16.059   0.0000   0.0000   46.585   13.949  ?   ?  0.000000 13.94930 
1 1 1   -3  -40   24 o   41.245   13.784   28.539   15.309   28.539   15.309   0.0000   0.0000   41.245   13.784  ?   ?  0.000000 13.78420 
1 1 1   -3  -39    1 f   59.891   11.562   44.682   15.300   0.0000   0.0000   44.682   15.300  ?   ?    59.891   11.562 0.000000 11.56211 
1 1 1   -3  -39    2 o  116.160   6.5543  157.976   17.383  147.008   25.539  167.442   23.726  110.408   10.206  118.627   8.7871 -8.218849 13.46734 
1 1 1   -3  -39    4 o   54.026   12.626   37.102   15.355   37.102   15.355   0.0000   0.0000   54.026   12.626  ?   ?  0.000000 12.62603 
1 1 1   -3  -39    5 o   92.023   6.8627   99.677   14.373   87.558   21.175  110.032   19.573   84.386   11.224   95.828   9.0156 -11.44263 14.39654 
1 1 1   -3  -39    6 o   90.484   9.8464   99.155   20.095   0.0000   0.0000   99.155   20.095  ?   ?    90.484   9.8464 0.000000 9.846404 
1 1 1   -3  -39    7 o   49.407   9.6746   30.166   10.566   43.136   15.176   17.966   14.719   58.501   11.724   38.998   13.508 19.50369 17.88624 
1 1 1   -3  -39    8 o   66.000   11.434   54.545   16.674   0.0000   0.0000   54.545   16.674  ?   ?    66.000   11.434 0.000000 11.43424 
1 1 1   -3  -39    9 o   52.887   9.4627   34.506   11.051   27.607   15.793   41.124   15.470   46.139   13.838   56.671   12.264 -10.53237 18.49008 
1 1 1   -3  -39   10 o   49.239   9.8832   30.264   10.768   32.716   15.377   27.905   15.084   50.022   13.214   46.272   13.432 3.749874 18.84230 
1 1 1   -3  -39   11 o   71.946   7.8159   62.202   12.684   62.149   18.186   62.252   17.700   69.992   11.750   70.255   11.379 -0.2631149 16.35671 
1 1 1   -3  -39   12 f   81.194   7.4311   78.876   13.679   71.019   19.631   86.290   19.070   74.675   11.864   83.490   10.173 -8.814339 15.62843 
1 1 1   -3  -39   13 f   77.376   7.4384   71.866   13.032   43.753   17.850  103.957   19.071   57.090   13.794   92.190   9.1441 -35.10018 16.54953 
1 1 1   -3  -39   14 o   74.788   11.279   71.374   18.737   71.374   18.737   0.0000   0.0000   74.788   11.279  ?   ?  0.000000 11.27889 
1 1 1   -3  -39   15 o   59.280   12.685   46.848   16.718   46.848   16.718   0.0000   0.0000   59.280   12.685  ?   ?  0.000000 12.68521 
1 1 1   -3  -39   16 o   27.211   9.8118   8.2155   7.8297   8.9617   11.266   7.5185   10.889   29.934   11.567   28.673   11.287 1.261637 16.16086 
1 1 1   -3  -39   17 o   41.588   10.012   22.496   9.4294   18.123   14.455   25.735   12.441   37.494   13.354   43.632   12.044 -6.137306 17.98284 
1 1 1   -3  -39   18 o   69.664   7.8012   59.742   12.245   64.134   18.594   56.379   16.271   69.033   12.195   65.344   11.269 3.688820 16.60479 
1 1 1   -3  -39   19 o   23.879   10.318   1.2450   10.332   0.0000   0.0000   1.2450   10.332  ?   ?    23.879   10.318 0.000000 10.31751 
1 1 1   -3  -39   20 o   47.256   9.5080   29.212   9.9430   39.700   15.273   21.497   13.099   52.882   12.748   39.082   12.737 13.79930 18.02115 
1 1 1   -3  -39   21 o   32.485   12.031   13.532   11.890   13.532   11.890   0.0000   0.0000   32.485   12.031  ?   ?  0.000000 12.03115 
1 1 1   -3  -39   22 o   28.443   10.196   10.127   8.4403   0.9123   13.472   16.081   10.829   25.765   11.435   34.080   11.593 -8.314695 16.28394 
1 1 1   -3  -39   23 o   19.362   8.6601  -1.3205   7.8835   15.223   12.784 -11.4727   10.014   33.212   12.441   17.622   8.4720 15.59018 15.05144 
1 1 1   -3  -39   24 o   15.793   7.6413 -11.1984   8.4680   0.0000   0.0000 -11.1984   8.4680  ?   ?    15.793   7.6413 0.000000 7.641304 
1 1 1   -3  -39   25 o   17.394   8.3190  -9.4380   9.3796  -9.4380   9.3796   0.0000   0.0000   17.394   8.3190  ?   ?  0.000000 8.319007 
1 1 1   -3  -39   26 o   29.527   12.251   10.502   13.612   10.502   13.612   0.0000   0.0000   29.527   12.251  ?   ?  0.000000 12.25087 
1 1 1   -3  -38    1 o   42.148   9.6027   21.758   9.0706   20.358   13.704   22.850   12.101   41.111   12.992   42.994   11.882 -1.882488 17.60620 
1 1 1   -3  -38    2 o   30.959   10.286   10.887   8.5275   21.711   12.860   2.3919   11.392   42.058   12.456   26.773   11.166 15.28501 16.72810 
1 1 1   -3  -38    3 o   95.209   6.7308  105.960   14.596  104.432   21.460  107.275   19.911   93.364   10.192   94.991   9.2608 -1.627457 13.77072 
1 1 1   -3  -38    4 o   77.272   11.881   73.107   20.373   73.107   20.373   0.0000   0.0000   77.272   11.881  ?   ?  0.000000 11.88087 
1 1 1   -3  -38    5 o  139.657   9.8341  232.128   31.283  232.128   31.283   0.0000   0.0000  139.657   9.8341  ?   ?  0.000000 9.834100 
1 1 1   -3  -38    6 o  130.246   6.6532  198.051   19.799  198.943   28.850  197.258   27.222  129.174   9.8160  128.889   9.2750 0.2858429 13.50482 
1 1 1   -3  -38    7 o  110.481   6.7151  142.792   16.927  143.824   24.711  141.880   23.235  109.584   9.9447  109.092   9.3816 0.4925003 13.67157 
1 1 1   -3  -38    8 o   82.485   7.3443   80.246   13.743   71.681   19.743   88.296   19.141   76.317   11.654   85.597   9.9392 -9.280319 15.31639 
1 1 1   -3  -38    9 f   77.178   10.799   72.779   18.584   0.0000   0.0000   72.779   18.584  ?   ?    77.178   10.799 0.000000 10.79881 
1 1 1   -3  -38   10 o   72.428   12.032   65.374   19.277   0.0000   0.0000   65.374   19.277  ?   ?    72.428   12.032 0.000000 12.03185 
1 1 1   -3  -38   11 o   99.429   7.0098  116.528   15.875  127.445   22.998  106.590   21.942  102.645   9.8961   93.540   10.408 9.105194 14.36200 
1 1 1   -3  -38   12 o   49.090   10.873   30.325   11.913   35.028   15.660   23.866   18.354   52.034   13.131   43.920   15.089 8.114006 20.00244 
1 1 1   -3  -38   13 o   89.223   7.7104   94.930   15.616  129.766   21.004   51.879   23.350  103.769   8.9160   61.678   16.279 42.09107 18.56098 
1 1 1   -3  -38   14 o   45.634   10.026   26.193   10.201   16.666   15.375   33.684   13.634   37.939   13.740   51.160   11.857 -13.22064 18.14874 
1 1 1   -3  -38   15 o   37.305   10.061   17.599   8.7998   20.150   14.139   15.986   11.243   39.927   13.244   35.974   11.805 3.952991 17.74178 
1 1 1   -3  -38   16 o   57.392   13.062   43.679   16.798   43.679   16.798   0.0000   0.0000   57.392   13.062  ?   ?  0.000000 13.06217 
1 1 1   -3  -38   17 o   55.213   8.9399   37.887   10.929   37.548   16.358   38.160   14.688   52.628   13.496   53.763   12.198 -1.135529 18.19143 
1 1 1   -3  -38   18 o   55.129   8.3146   37.570   10.182   52.494   14.434   22.790   14.364   64.320   10.123   41.279   13.329 23.04025 16.73763 
1 1 1   -3  -38   19 o   57.861   8.7779   41.861   11.278   41.878   16.919   41.848   15.131   54.952   13.523   55.844   12.164 -0.8921967 18.18913 
1 1 1   -3  -38   21 o   71.631   7.8433   63.479   12.669   87.042   18.731   43.610   17.200   82.066   10.174   55.194   13.667 26.87209 17.03799 
1 1 1   -3  -38   22 o   31.343   10.707   12.629   9.2372   15.198   14.000   10.647   12.292   34.501   12.999   30.865   12.038 3.635820 17.71700 
1 1 1   -3  -38   23 o   26.887   11.182   5.6227   11.380   0.0000   0.0000   5.6227   11.380  ?   ?    26.887   11.182 0.000000 11.18237 
1 1 1   -3  -38   24 o   28.498   10.101   10.297   8.2609   10.067   11.513   10.540   11.860   29.547   11.613   30.010   11.789 -0.4627457 16.54856 
1 1 1   -3  -38   25 o   53.562   9.0445   38.028   10.711   12.039   16.330   57.647   14.189   32.097   13.376   65.473   9.7502 -33.37564 16.55268 
1 1 1   -3  -38   26 o   30.462   12.438   11.246   13.739   11.246   13.739   0.0000   0.0000   30.462   12.438  ?   ?  0.000000 12.43795 
1 1 1   -3  -37    1 o  111.628   6.5248  144.843   16.624  135.676   24.494  152.672   22.637  106.985   10.107  114.003   8.7279 -7.017982 13.35374 
1 1 1   -3  -37    2 o  146.015   6.7040  247.692   22.381  217.543   32.275  275.617   31.062  135.506   10.471  153.286   8.8774 -17.78021 13.72768 
1 1 1   -3  -37    3 o  168.026   6.7903  328.009   26.102  301.751   37.997  351.472   35.918  159.691   10.436  173.037   9.0866 -13.34514 13.83777 
1 1 1   -3  -37    4 o   94.831   6.9987  104.965   15.108  119.167   22.969   94.136   20.057  100.132   10.146   88.932   10.012 11.20050 14.25409 
1 1 1   -3  -37    5 o  111.643   9.9501  147.788   25.199  147.788   25.199   0.0000   0.0000  111.643   9.9501  ?   ?  0.000000 9.950111 
1 1 1   -3  -37    6 o   41.022   13.436   19.761   14.567   19.761   14.567   0.0000   0.0000   41.022   13.436  ?   ?  0.000000 13.43577 
1 1 1   -3  -37    7 o   33.194   10.829   12.698   9.4673   32.773   14.079  -3.8712   12.791   51.399   12.143   25.049   11.128 26.35044 16.47107 
1 1 1   -3  -37    8 o  145.913   6.7274  247.932   22.442  246.468   32.576  249.254   30.962  144.166   9.9173  145.251   9.3480 -1.084854 13.62858 
1 1 1   -3  -37    9 o   81.627   8.1483   78.733   15.044   66.742   20.087   94.052   22.703   73.664   12.331   88.063   11.522 -14.39896 16.87601 
1 1 1   -3  -37   10 o   79.499   12.783   78.090   22.507   0.0000   0.0000   78.090   22.507  ?   ?    79.499   12.783 0.000000 12.78321 
1 1 1   -3  -37   11 o   75.226   13.440   70.853   22.326   0.0000   0.0000   70.853   22.326  ?   ?    75.226   13.440 0.000000 13.43967 
1 1 1   -3  -37   12 o  131.643   7.0758  203.152   21.275  171.959   28.764  240.831   31.613  119.420   10.617  141.973   9.7727 -22.55315 14.43031 
1 1 1   -3  -37   13 o   43.891   10.312   23.959   10.199   30.192   15.391   19.079   13.619   48.641   13.384   39.718   12.990 8.922886 18.65120 
1 1 1   -3  -37   14 o   40.811   10.589   20.836   9.9911   3.1750   15.148   34.436   13.293   30.286   12.769   52.325   11.404 -22.03831 17.12031 
1 1 1   -3  -37   15 o   93.157   6.8396  102.408   14.505   96.423   22.057  106.968   19.253   88.340   11.139   94.243   9.0215 -5.903038 14.33373 
1 1 1   -3  -37   16 o   47.615   8.8735   27.929   9.3297   38.630   13.979   19.335   12.528   55.150   11.433   39.266   12.424 15.88377 16.88392 
1 1 1   -3  -37   17 o   17.003   8.3793 -23.4571   11.637 -23.4571   11.637   0.0000   0.0000   17.003   8.3793  ?   ?  0.000000 8.379316 
1 1 1   -3  -37   18 o  101.058   6.7192  121.203   15.478  117.861   23.234  123.870   20.754   97.250   10.593  100.775   9.0808 -3.524918 13.95212 
1 1 1   -3  -37   19 f  144.092   10.172  257.934   33.385  257.934   33.385   0.0000   0.0000  144.092   10.172  ?   ?  0.000000 10.17218 
1 1 1   -3  -37   20 o   14.928   7.2529 -12.6188   7.8368   0.4275   12.016 -22.2755   10.338   25.420   11.054   15.619   7.7338 9.801578 13.49091 
1 1 1   -3  -37   21 o   49.413   12.668   33.337   14.416   0.0000   0.0000   33.337   14.416  ?   ?    49.413   12.668 0.000000 12.66785 
1 1 1   -3  -37   23 o   88.918   6.9552   96.159   14.065  109.521   19.907   82.841   19.874   92.705   9.5013   78.949   11.303 13.75648 14.76601 
1 1 1   -3  -37   24 o   19.310   8.7150  -2.5890   8.1866 -19.7492   12.484   10.357   10.843   18.294   8.9465   29.929   11.402 -11.63513 14.49308 
1 1 1   -3  -37   25 o   17.438   7.9852  -3.5369   7.1905  -2.7261   12.432  -3.9445   8.8145   23.475   10.653   19.280   8.8333 4.194624 13.83853 
1 1 1   -3  -37   26 o   39.496   10.699   21.917   9.9245   29.901   14.918   15.578   13.293   43.961   13.504   33.661   12.670 10.29930 18.51693 
1 1 1   -3  -37   27 o   19.247   9.2106 -11.1792   11.537 -11.1792   11.537   0.0000   0.0000   19.247   9.2106  ?   ?  0.000000 9.210615 
1 1 1   -3  -37   28 o   39.523   13.720   25.470   15.189   25.470   15.189   0.0000   0.0000   39.523   13.720  ?   ?  0.000000 13.72012 
1 1 1   -3  -36    2 o  177.512   6.8410  365.168   27.786  354.414   40.406  374.817   38.273  173.722   10.191  179.001   9.3594 -5.278229 13.83646 
1 1 1   -3  -36    3 o  105.158   6.6430  128.411   15.932  119.546   23.508  135.944   21.669  100.516   10.350  107.683   8.8559 -7.167213 13.62132 
1 1 1   -3  -36    4 o   42.960   10.106   22.453   9.7850   15.595   14.575   28.081   13.203   38.196   13.427   47.852   12.046 -9.655811 18.03868 
1 1 1   -3  -36    5 o  118.986   6.6522  164.339   18.073  168.235   26.442  160.924   24.759  119.551   9.7322  117.041   9.3041 2.510086 13.46412 
1 1 1   -3  -36    6 o  171.797   6.8635  342.408   26.977  327.028   39.050  356.448   37.311  166.652   10.271  174.397   9.3668 -7.744659 13.90098 
1 1 1   -3  -36    7 f   98.688   10.221  115.469   22.789  115.469   22.789   0.0000   0.0000   98.688   10.221  ?   ?  0.000000 10.22090 
1 1 1   -3  -36    8 o  169.611   6.8777  334.085   26.687  320.483   38.458  346.718   37.062  164.824   10.228  171.814   9.4460 -6.990570 13.92294 
1 1 1   -3  -36    9 o   50.464   9.8545   30.885   10.991   14.521   16.123   45.092   15.023   38.121   14.029   60.870   11.178 -22.74985 17.93744 
1 1 1   -3  -36   10 o   23.821   10.379  -1.5084   10.635  -5.1507   13.283   4.9962   17.751   25.046   11.219   33.814   14.006 -8.767105 17.94568 
1 1 1   -3  -36   11 o   23.439   10.302  -2.3055   10.686  -6.3386   13.396   4.7516   17.720   24.643   11.133   33.615   13.965 -8.971798 17.85943 
1 1 1   -3  -36   12 o   53.487   12.361   35.611   14.852   0.0000   0.0000   35.611   14.852  ?   ?    53.487   12.361 0.000000 12.36065 
1 1 1   -3  -36   13 o  174.621   6.9236  355.675   27.661  407.897   39.981  307.728   38.309  185.673   9.4239  160.619   10.461 25.05365 14.07991 
1 1 1   -3  -36   14 o   49.469   9.8545   29.982   10.783   15.115   16.287   41.582   14.387   38.188   14.092   58.032   11.221 -19.84356 18.01370 
1 1 1   -3  -36   15 o  124.311   6.8020  180.949   19.310  173.479   28.206  187.539   26.492  120.063   10.349  125.439   9.2783 -5.375824 13.89892 
1 1 1   -3  -36   16 o   38.496   10.368   18.414   9.3531   17.488   15.590   18.935   11.691   39.147   13.876   39.154   11.941 -0.6965637E-02 18.30604 
1 1 1   -3  -36   17 o   54.801   8.2826   36.312   10.081   43.462   15.125   30.596   13.522   58.749   11.642   48.983   12.111 9.766075 16.79944 
1 1 1   -3  -36   18 o  159.613   10.179  310.075   37.050  310.075   37.050   0.0000   0.0000  159.613   10.179  ?   ?  0.000000 10.17853 
1 1 1   -3  -36   19 o   69.703   11.059   61.055   17.082   61.055   17.082   0.0000   0.0000   69.703   11.059  ?   ?  0.000000 11.05931 
1 1 1   -3  -36   20 f  105.922   6.9415  133.396   16.762  132.400   24.421  134.283   23.049  103.226   10.464  104.501   9.7334 -1.274704 14.29136 
1 1 1   -3  -36   21 o   22.412   10.120  -4.0388   11.054   0.0000   0.0000  -4.0388   11.054  ?   ?    22.412   10.120 0.000000 10.11996 
1 1 1   -3  -36   22 o   23.325   10.334  -1.6421   10.956   0.0000   0.0000  -1.6421   10.956  ?   ?    23.325   10.334 0.000000 10.33416 
1 1 1   -3  -36   23 o   34.432   12.399   14.602   12.499   0.0000   0.0000   14.602   12.499  ?   ?    34.432   12.399 0.000000 12.39926 
1 1 1   -3  -36   24 o   82.091   7.1678   82.023   13.354   78.359   20.361   84.788   17.690   76.449   12.014   81.626   9.6391 -5.177238 15.40293 
1 1 1   -3  -36   25 o   47.908   9.9773   30.259   10.601   29.872   15.710   30.582   14.365   45.173   13.854   46.224   13.010 -1.051014 19.00513 
1 1 1   -3  -36   26 o   38.965   10.782   20.863   9.9573   21.224   14.813   20.566   13.449   38.407   13.534   37.983   12.920 0.4242020 18.71058 
1 1 1   -3  -36   27 o   33.712   10.790   15.641   9.4269   1.8297   14.148   26.669   12.642   26.616   11.770   42.711   12.266 -16.09417 17.00013 
1 1 1   -3  -36   28 o   54.676   13.669   46.338   17.086   46.338   17.086   0.0000   0.0000   54.676   13.669  ?   ?  0.000000 13.66914 
1 1 1   -3  -36   29 o   40.799   12.714   25.821   13.169   25.821   13.169   0.0000   0.0000   40.799   12.714  ?   ?  0.000000 12.71410 
1 1 1   -3  -35    1 o   62.975   10.559   47.519   14.704   0.0000   0.0000   47.519   14.704  ?   ?    62.975   10.559 0.000000 10.55880 
1 1 1   -3  -35    2 o  132.348   8.9661  204.505   27.043   0.0000   0.0000  204.505   27.043  ?   ?   132.348   8.9661 0.000000 8.966137 
1 1 1   -3  -35    3 o   61.823   8.2205   45.087   11.362   31.065   17.737   54.843   14.796   50.486   14.539   67.934   9.7826 -17.44770 17.52367 
1 1 1   -3  -35    4 o  137.088   6.5730  217.599   20.596  207.778   30.016  226.337   28.314  133.099   9.9085  139.240   8.9172 -6.141113 13.33022 
1 1 1   -3  -35    5 o   91.913   6.8718   98.220   14.374  104.245   21.165   93.062   19.584   93.995   9.9745   88.804   9.7817 5.190628 13.97039 
1 1 1   -3  -35    6 o   89.882   6.9701   94.016   14.250   99.765   20.954   89.070   19.436   91.867   10.117   86.790   9.9481 5.077003 14.18876 
1 1 1   -3  -35    7 o  238.186   7.6861  658.658   41.914  576.029   60.125  736.773   58.459  220.749   11.925  250.735   10.192 -29.98550 15.68714 
1 1 1   -3  -35    8 f  200.281   10.420  471.305   47.676  471.305   47.676   0.0000   0.0000  200.281   10.420  ?   ?  0.000000 10.41977 
1 1 1   -3  -35    9 f   76.913   11.338   71.026   19.392   71.026   19.392   0.0000   0.0000   76.913   11.338  ?   ?  0.000000 11.33774 
1 1 1   -3  -35   10 o  168.956   6.8748  331.176   26.572  309.268   38.285  351.536   36.909  162.026   10.362  173.217   9.3293 -11.19142 13.94272 
1 1 1   -3  -35   11 o  101.803   6.8690  120.630   15.937   97.015   23.449  140.903   21.726   89.910   11.650  109.575   8.7210 -19.66517 14.55282 
1 1 1   -3  -35   12 o  207.310   10.586  507.572   50.141  507.572   50.141   0.0000   0.0000  207.310   10.586  ?   ?  0.000000 10.58557 
1 1 1   -3  -35   13 o   94.202   9.7401  105.343   20.731   0.0000   0.0000  105.343   20.731  ?   ?    94.202   9.7401 0.000000 9.740077 
1 1 1   -3  -35   14 o   50.432   8.6843   30.585   9.6780   30.645   12.881   30.507   14.665   49.809   11.512   49.496   12.822 0.3130455 17.23192 
1 1 1   -3  -35   15 o   66.622   7.3994   52.357   11.110   31.052   14.590   81.769   17.142   49.849   12.725   82.897   9.1736 -33.04854 15.68727 
1 1 1   -3  -35   16 o  159.874   6.8704  298.337   25.122  280.813   36.304  314.438   34.798  153.337   10.389  162.903   9.3575 -9.566650 13.98213 
1 1 1   -3  -35   17 o  167.422   10.137  335.244   38.726  335.244   38.726   0.0000   0.0000  167.422   10.137  ?   ?  0.000000 10.13744 
1 1 1   -3  -35   18 o  110.399   6.8928  143.135   17.358  153.860   25.341  133.655   23.824  113.087   9.8738  105.290   9.9897 7.796875 14.04589 
1 1 1   -3  -35   19 o  111.969   10.233  152.220   25.976  152.220   25.976   0.0000   0.0000  111.969   10.233  ?   ?  0.000000 10.23302 
1 1 1   -3  -35   21 o   35.103   10.475   15.410   9.0671   7.4566   12.523   24.171   13.145   30.278   12.045   43.177   12.541 -12.89915 17.38820 
1 1 1   -3  -35   22 o   51.686   9.4862   33.411   10.826   41.541   16.030   26.593   14.679   56.123   12.750   44.780   13.319 11.34234 18.43837 
1 1 1   -3  -35   23 o   62.914   11.828   51.615   16.433   0.0000   0.0000   51.615   16.433  ?   ?    62.914   11.828 0.000000 11.82822 
1 1 1   -3  -35   24 o   67.645   11.336   59.547   16.957   0.0000   0.0000   59.547   16.957  ?   ?    67.645   11.336 0.000000 11.33567 
1 1 1   -3  -35   25 o  118.328   6.8869  168.707   18.601  184.167   26.871  154.484   25.774  120.724   9.7935  109.932   10.349 10.79132 14.24829 
1 1 1   -3  -35   26 o   68.107   8.0931   57.729   12.389   48.760   18.260   65.380   16.865   58.264   13.871   70.523   10.773 -12.25887 17.56330 
1 1 1   -3  -35   27 o   46.513   9.2116   28.208   9.4746   18.866   15.241   34.092   12.096   37.044   13.639   50.163   10.836 -13.11854 17.41909 
1 1 1   -3  -35   28 o   65.926   11.463   60.090   16.696   60.090   16.696   0.0000   0.0000   65.926   11.463  ?   ?  0.000000 11.46295 
1 1 1   -3  -35   29 o   25.377   11.235   1.3844   12.925   1.3844   12.925   0.0000   0.0000   25.377   11.235  ?   ?  0.000000 11.23475 
1 1 1   -3  -35   30 o   22.166   10.229  -4.2090   12.120  -4.2090   12.120   0.0000   0.0000   22.166   10.229  ?   ?  0.000000 10.22904 
1 1 1   -3  -34    1 o   39.576   10.309   18.908   9.4452   27.854   14.997   13.027   12.160   47.925   13.221   35.167   12.272 12.75779 18.03849 
1 1 1   -3  -34    2 o  120.909   9.1859  170.639   25.271   0.0000   0.0000  170.639   25.271  ?   ?   120.909   9.1859 0.000000 9.185884 
1 1 1   -3  -34    3 o  124.672   9.0023  181.277   25.556   0.0000   0.0000  181.277   25.556  ?   ?   124.672   9.0023 0.000000 9.002325 
1 1 1   -3  -34    4 o  277.984   8.2746  896.018   52.672  843.207   75.345  946.498   73.663  267.803   12.306  284.302   11.325 -16.49939 16.72379 
1 1 1   -3  -34    5 o  117.182   6.5960  158.983   17.648  129.937   25.711  184.856   24.266  104.960   10.841  126.001   8.4498 -21.04026 13.74540 
1 1 1   -3  -34    6 o  255.675   7.8795  757.633   46.128  762.661   66.215  752.892   64.297  255.018   11.355  253.508   11.090 1.510162 15.87232 
1 1 1   -3  -34    7 o   51.520   9.4042   31.803   10.698   24.021   15.737   38.490   14.587   44.986   13.878   56.311   11.683 -11.32453 18.14125 
1 1 1   -3  -34    8 o  110.631   6.7030  141.902   16.920  159.553   24.637  126.146   23.277  116.749   9.2818  103.563   9.9259 13.18616 13.58953 
1 1 1   -3  -34    9 o  109.758   9.9430  141.671   24.747  141.671   24.747   0.0000   0.0000  109.758   9.9430  ?   ?  0.000000 9.942954 
1 1 1   -3  -34   10 o  176.814   10.046  366.400   40.553  366.400   40.553   0.0000   0.0000  176.814   10.046  ?   ?  0.000000 10.04606 
1 1 1   -3  -34   11 o   44.620   7.9109   23.773   7.7956   4.2483   15.335   30.577   9.0526   31.704   13.064   50.718   8.0549 -19.01435 15.34780 
1 1 1   -3  -34   12 o  149.756   6.7644  260.085   23.163  245.986   33.515  272.977   32.048  144.570   10.177  152.687   9.1986 -8.117065 13.71841 
1 1 1   -3  -34   13 o   93.241   6.7138  101.160   14.255   87.767   19.671  115.970   20.686   85.958   10.180   99.252   9.1960 -13.29359 13.71857 
1 1 1   -3  -34   14 o   96.398   9.7169  109.911   21.180   0.0000   0.0000  109.911   21.180  ?   ?    96.398   9.7169 0.000000 9.716872 
1 1 1   -3  -34   15 o   40.023   13.155   18.604   13.958   0.0000   0.0000   18.604   13.958  ?   ?    40.023   13.155 0.000000 13.15467 
1 1 1   -3  -34   16 o   83.717   9.1026   83.111   17.189   83.111   17.189   0.0000   0.0000   83.717   9.1026  ?   ?  0.000000 9.102610 
1 1 1   -3  -34   17 o  106.590   6.9758  132.727   16.952  134.634   24.802  131.056   23.223  106.191   10.318  104.978   9.7616 1.213249 14.20412 
1 1 1   -3  -34   18 o   81.370   7.3337   77.890   13.533   63.939   18.992   92.282   19.290   72.132   11.900   87.813   9.7462 -15.68147 15.38165 
1 1 1   -3  -34   19 o  102.890   9.3205  126.367   21.746   0.0000   0.0000  126.367   21.746  ?   ?   102.890   9.3205 0.000000 9.320486 
1 1 1   -3  -34   20 o   29.409   12.501   2.0023   14.716   2.0023   14.716   0.0000   0.0000   29.409   12.501  ?   ?  0.000000 12.50054 
1 1 1   -3  -34   21 o   70.421   11.227   61.680   17.517   61.680   17.517   0.0000   0.0000   70.421   11.227  ?   ?  0.000000 11.22746 
1 1 1   -3  -34   22 o   85.026   7.4150   86.116   14.309  100.748   20.873   73.144   19.653   90.545   10.235   76.269   11.606 14.27546 15.47437 
1 1 1   -3  -34   23 o   31.672   10.905   11.717   9.5886   11.252   14.680   12.064   12.663   33.959   13.181   33.423   12.409 0.5360565 18.10292 
1 1 1   -3  -34   24 o   44.329   10.565   25.274   10.583   44.033   15.745   9.8146   14.294   57.954   12.236   32.607   12.901 25.34678 17.78114 
1 1 1   -3  -34   25 o   63.922   10.718   52.392   15.151   0.0000   0.0000   52.392   15.151  ?   ?    63.922   10.718 0.000000 10.71802 
1 1 1   -3  -34   26 o   33.478   10.523   14.375   9.0012   30.021   14.960   5.4956   11.269   46.475   13.342   27.465   11.245 19.01014 17.44925 
1 1 1   -3  -34   27 o   22.713   9.1730   3.7529   7.3780   20.290   11.285  -8.5946   9.7508   38.728   11.715   18.725   8.8155 20.00318 14.66124 
1 1 1   -3  -34   28 o   31.326   10.394   12.683   8.7078   24.596   14.310   5.6783   10.973   41.371   13.299   26.897   11.064 14.47413 17.29977 
1 1 1   -3  -34   29 o   24.475   9.6666   5.6576   8.0111   13.150   13.242   1.3317   10.061   32.552   12.550   23.342   10.133 9.210648 16.12996 
1 1 1   -3  -34   31 o   38.994   13.479   23.783   14.653   23.783   14.653   0.0000   0.0000   38.994   13.479  ?   ?  0.000000 13.47881 
1 1 1   -3  -33    1 o   70.273   7.1244   57.554   11.319   52.095   16.800   62.093   15.317   65.929   11.535   72.593   9.4267 -6.663254 14.89719 
1 1 1   -3  -33    2 o   83.803   6.7859   81.513   12.925   63.202   18.990   97.316   17.642   72.708   11.797   91.315   8.5263 -18.60767 14.55582 
1 1 1   -3  -33    3 o  320.706   12.635  1206.14   92.713   0.0000   0.0000  1206.14   92.713  ?   ?   320.706   12.635 0.000000 12.63531 
1 1 1   -3  -33    4 o  191.388   9.7046  426.351   42.440   0.0000   0.0000  426.351   42.440  ?   ?   191.388   9.7046 0.000000 9.704573 
1 1 1   -3  -33    5 o  130.044   6.5341  195.491   19.417  216.364   28.341  177.026   26.656  136.301   9.1229  123.140   9.5164 13.16090 13.18285 
1 1 1   -3  -33    6 o  191.701   9.7588  428.066   42.745   0.0000   0.0000  428.066   42.745  ?   ?   191.701   9.7588 0.000000 9.758787 
1 1 1   -3  -33    7 o   74.174   7.7167   64.284   12.930   63.203   19.646   65.110   17.174   72.526   12.252   74.094   10.396 -1.567978 16.06863 
1 1 1   -3  -33    8 o   67.242   7.9352   53.026   11.997   36.556   17.470   67.724   16.503   54.641   13.912   75.729   9.7307 -21.08817 16.97733 
1 1 1   -3  -33    9 o  120.284   8.4665  168.515   23.197   0.0000   0.0000  168.515   23.197  ?   ?   120.284   8.4665 0.000000 8.466529 
1 1 1   -3  -33   10 o  229.702   10.886  617.938   57.159  617.938   57.159   0.0000   0.0000  229.702   10.886  ?   ?  0.000000 10.88583 
1 1 1   -3  -33   11 o  191.028   10.213  426.958   44.564  426.958   44.564   0.0000   0.0000  191.028   10.213  ?   ?  0.000000 10.21348 
1 1 1   -3  -33   12 o   43.126   7.4310   22.127   7.0814   28.703   10.612   16.847   9.5083   48.777   9.8300   37.455   10.599 11.32191 14.45589 
1 1 1   -3  -33   13 o   30.785   8.5343   11.345   6.2320   23.798   9.5128   1.9825   8.2484   44.343   9.6342   23.230   9.5778 21.11241 13.58494 
1 1 1   -3  -33   14 o   91.883   6.7725   98.198   14.165   78.560   19.472  120.273   20.645   81.181   10.725  101.218   8.9908 -20.03694 13.99500 
1 1 1   -3  -33   16 o   94.305   9.9206  105.322   21.126   0.0000   0.0000  105.322   21.126  ?   ?    94.305   9.9206 0.000000 9.920565 
1 1 1   -3  -33   17 o   44.147   9.7208   23.723   9.5713   12.784   12.627   38.497   14.674   34.983   12.479   56.003   11.803 -21.02071 17.17619 
1 1 1   -3  -33   18 o   62.028   11.021   46.831   15.098   0.0000   0.0000   46.831   15.098  ?   ?    62.028   11.021 0.000000 11.02142 
1 1 1   -3  -33   19 o   74.151   7.9603   64.956   13.320   46.007   19.687   80.952   18.088   60.306   14.433   82.297   9.7786 -21.99048 17.43386 
1 1 1   -3  -33   20 o  200.346   7.2205  469.111   33.108  451.189   47.679  485.801   46.011  194.220   10.751  202.144   9.9595 -7.924500 14.65487 
1 1 1   -3  -33   21 o  189.162   7.1132  419.084   30.791  391.882   43.580  446.199   43.510  180.600   10.572  193.325   9.8500 -12.72501 14.44988 
1 1 1   -3  -33   22 o   82.492   10.415   83.009   19.258   83.009   19.258   0.0000   0.0000   82.492   10.415  ?   ?  0.000000 10.41547 
1 1 1   -3  -33   23 o   94.460   6.9855  105.505   15.020  131.548   22.590   84.869   20.108  104.201   9.5632   82.879   10.843 21.32137 14.45799 
1 1 1   -3  -33   24 o   16.657   7.9217  -9.7289   8.2611 -43.0770   12.804   14.053   10.813   14.886   7.5368   34.270   11.585 -19.38386 13.82119 
1 1 1   -3  -33   25 o   40.553   13.015   21.238   13.709   0.0000   0.0000   21.238   13.709  ?   ?    40.553   13.015 0.000000 13.01502 
1 1 1   -3  -33   26 o   18.560   8.8218 -11.2158   10.217   0.0000   0.0000 -11.2158   10.217  ?   ?    18.560   8.8218 0.000000 8.821821 
1 1 1   -3  -33   27 o   45.695   13.778   29.019   15.627   29.019   15.627   0.0000   0.0000   45.695   13.778  ?   ?  0.000000 13.77770 
1 1 1   -3  -33   28 o   28.186   11.925   4.3932   13.287   4.3932   13.287   0.0000   0.0000   28.186   11.925  ?   ?  0.000000 11.92479 
1 1 1   -3  -33   29 o   84.351   7.1578   87.050   13.710  105.616   20.682   72.495   18.312   90.202   10.179   73.738   11.184 16.46378 15.12270 
1 1 1   -3  -33   30 o   20.679   9.1160  -0.5144   8.4238  -1.8086   12.915   0.4440   11.113   24.389   10.982   23.870   10.499 0.5190411 15.19323 
1 1 1   -3  -33   31 o   60.863   8.5742   47.844   11.632   55.958   17.244   41.069   15.757   62.216   12.524   52.414   13.140 9.801811 18.15253 
1 1 1   -3  -33   32 o   27.371   11.206   7.4461   11.189   7.4461   11.189   0.0000   0.0000   27.371   11.206  ?   ?  0.000000 11.20593 
1 1 1   -3  -32    1 o  231.208   7.4442  617.303   39.405  594.347   56.820  638.574   54.695  225.872   11.007  234.406   10.203 -8.533737 15.00804 
1 1 1   -3  -32    2 o  128.606   6.4242  190.966   18.880  165.946   27.538  213.157   25.935  119.182   10.176  135.557   8.3867 -16.37467 13.18699 
1 1 1   -3  -32    3 o  170.121   6.7174  334.029   26.146  282.899   37.835  380.763   36.172  155.698   10.665  181.232   8.7321 -25.53448 13.78342 
1 1 1   -3  -32    4 o  204.115   7.0990  481.050   33.167  464.394   47.838  496.468   46.026  199.686   10.487  206.706   9.7404 -7.019730 14.31263 
1 1 1   -3  -32    5 o  344.358   13.317  1391.18  104.926   0.0000   0.0000  1391.18  104.926  ?   ?   344.358   13.317 0.000000 13.31654 
1 1 1   -3  -32    6 f  119.324   6.5339  164.574   17.805  186.903   25.870  144.479   24.542  126.739   8.9619  111.192   9.7258 15.54711 13.22524 
1 1 1   -3  -32    7 o   87.825   6.9024   89.502   13.785   97.897   20.174   82.150   18.881   91.340   9.7870   83.525   10.063 7.815437 14.03750 
1 1 1   -3  -32    8 o  187.284   6.8307  405.127   29.278  469.895   42.871  348.519   40.079  201.074   9.3259  172.874   10.158 28.19997 13.78977 
1 1 1   -3  -32    9 f   30.197   9.3229   10.561   7.0996   26.030   14.141   5.3480   8.2093   46.407   12.852   25.887   9.9066 20.52000 16.22698 
1 1 1   -3  -32   10 o  124.303   6.2193  178.543   17.666  196.065   26.191  163.917   23.930  129.754   8.8581  118.587   8.8665 11.16749 12.53321 
1 1 1   -3  -32   11 o  153.018   6.3855  270.502   22.350  304.978   32.432  239.322   30.843  161.947   8.7686  143.232   9.4460 18.71484 12.88855 
1 1 1   -3  -32   12 o   77.172   9.6032   70.271   16.623   70.271   16.623   0.0000   0.0000   77.172   9.6032  ?   ?  0.000000 9.603166 
1 1 1   -3  -32   13 o   93.566   6.1664  101.413   13.153  108.756   19.487   95.268   17.825   96.374   8.9218   90.190   8.7305 6.183777 12.48280 
1 1 1   -3  -32   14 o  231.252   10.687  626.561   56.500  626.561   56.500   0.0000   0.0000  231.252   10.687  ?   ?  0.000000 10.68653 
1 1 1   -3  -32   15 f  229.870   7.5363  612.789   39.660  541.727   56.062  683.982   56.113  214.484   11.443  241.744   10.148 -27.25984 15.29468 
1 1 1   -3  -32   16 o   79.323   10.671   75.002   18.913   0.0000   0.0000   75.002   18.913  ?   ?    79.323   10.671 0.000000 10.67093 
1 1 1   -3  -32   17 o   44.086   13.377   23.385   14.698   0.0000   0.0000   23.385   14.698  ?   ?    44.086   13.377 0.000000 13.37720 
1 1 1   -3  -32   18 o   59.275   8.0928   41.601   10.710   42.129   14.162   40.896   16.370   58.957   10.879   57.607   12.735 1.350052 16.74861 
1 1 1   -3  -32   19 o  118.811   6.5785  164.074   17.848  146.373   24.738  183.293   25.776  111.249   9.7999  124.842   9.0682 -13.59357 13.35178 
1 1 1   -3  -32   20 o  101.338   7.1074  119.985   16.407  100.910   23.810  137.231   22.639   91.416   11.624  107.726   9.2569 -16.30977 14.85959 
1 1 1   -3  -32   21 o  103.776   6.6307  125.688   15.692  129.996   22.630  121.698   21.778  104.567   9.5455  101.165   9.5019 3.401741 13.46854 
1 1 1   -3  -32   22 o   82.237   7.2911   79.632   13.603   79.356   19.123   79.916   19.355   80.949   10.556   81.198   10.655 -0.2496719 14.99847 
1 1 1   -3  -32   23 o   60.937   11.878   46.454   15.997   46.454   15.997   0.0000   0.0000   60.937   11.878  ?   ?  0.000000 11.87835 
1 1 1   -3  -32   24 o   34.254   10.738   14.254   9.3797   16.654   12.817   11.486   13.763   37.360   12.614   34.029   12.873 3.331150 18.02288 
1 1 1   -3  -32   25 o   22.580   9.5261   1.3277   8.4395  -8.2406   11.500   12.494   12.424   21.377   9.8998   33.790   12.334 -12.41387 15.81595 
1 1 1   -3  -32   26 o   47.023   10.229   28.024   10.712   33.108   15.887   23.785   14.506   49.839   13.551   42.715   13.349 7.124149 19.02167 
1 1 1   -3  -32   27 o  118.142   9.7331  172.721   26.127   0.0000   0.0000  172.721   26.127  ?   ?   118.142   9.7331 0.000000 9.733104 
1 1 1   -3  -32   28 o   60.195   8.1558   44.638   10.965   33.660   15.319   56.172   15.702   49.524   13.239   66.095   10.731 -16.57129 17.04180 
1 1 1   -3  -32   29 o   39.762   13.585   21.458   14.871   21.458   14.871   0.0000   0.0000   39.762   13.585  ?   ?  0.000000 13.58477 
1 1 1   -3  -32   30 o   59.884   8.6260   45.320   11.501   42.667   16.881   47.619   15.711   54.512   13.563   58.979   12.028 -4.466446 18.12856 
1 1 1   -3  -32   31 f   41.521   12.663   24.812   13.148   24.812   13.148   0.0000   0.0000   41.521   12.663  ?   ?  0.000000 12.66298 
1 1 1   -3  -32   32 o   24.071   9.4643   5.6519   7.6489  -2.2893   12.919   9.9380   9.4911   23.958   10.867   28.652   10.722 -4.694120 15.26617 
1 1 1   -3  -32   33 o   38.178   13.389   22.312   14.485   22.312   14.485   0.0000   0.0000   38.178   13.389  ?   ?  0.000000 13.38878 
1 1 1   -3  -32   34 o   57.798   13.451   51.908   17.486   51.908   17.486   0.0000   0.0000   57.798   13.451  ?   ?  0.000000 13.45072 
1 1 1   -3  -31    1 f  332.920   13.183  1294.44  100.414  1294.44  100.414   0.0000   0.0000  332.920   13.183  ?   ?  0.000000 13.18300 
1 1 1   -3  -31    2 o  187.879   9.5422  409.355   40.964   0.0000   0.0000  409.355   40.964  ?   ?   187.879   9.5422 0.000000 9.542223 
1 1 1   -3  -31    3 o  120.584   6.4197  167.843   17.682  156.302   25.731  178.169   24.339  115.804   9.7841  123.908   8.6224 -8.104691 13.04120 
1 1 1   -3  -31    4 o  278.706   8.2210  897.472   52.468  836.140   75.124  955.883   73.312  267.697   12.274  286.685   11.177 -18.98792 16.60026 
1 1 1   -3  -31    5 o   49.595   9.0411   29.310   9.9006   25.936   14.596   32.186   13.474   46.503   13.123   51.612   11.664 -5.109489 17.55724 
1 1 1   -3  -31    6 f  332.487   12.948  1292.70   98.502   0.0000   0.0000  1292.70   98.502  ?   ?   332.487   12.948 0.000000 12.94806 
1 1 1   -3  -31    7 o  128.462   6.2796  190.463   18.437  220.343   27.942  167.423   24.536  137.742   8.8965  119.973   8.9866 17.76859 12.64543 
1 1 1   -3  -31    8 o   99.805   6.3861  115.194   14.534  157.674   22.666   85.527   18.942  116.473   8.5483   85.339   9.8635 31.13429 13.05229 
1 1 1   -3  -31    9 o   89.884   6.2082   93.487   12.714   99.967   19.437   88.641   16.808   92.442   9.2980   87.142   8.5226 5.299850 12.61306 
1 1 1   -3  -31   10 o   61.960   6.5106   44.725   9.1097   52.757   13.979   38.796   12.010   66.835   9.3818   57.108   9.5079 9.727898 13.35736 
1 1 1   -3  -31   11 o   22.351   8.2347   4.5623   5.5576   8.5024   9.3661   2.4212   6.9045   29.617   10.724   21.950   8.8706 7.667173 13.91770 
1 1 1   -3  -31   12 o  198.811   6.9317  456.685   31.544  476.232   45.338  438.346   43.915  202.229   9.8088  193.968   9.9089 8.260849 13.94269 
1 1 1   -3  -31   13 o  200.395   10.061  468.320   46.071  468.320   46.071   0.0000   0.0000  200.395   10.061  ?   ?  0.000000 10.06084 
1 1 1   -3  -31   14 o  109.357   8.8163  139.590   21.915  139.590   21.915   0.0000   0.0000  109.357   8.8163  ?   ?  0.000000 8.816308 
1 1 1   -3  -31   15 o  166.089   6.5625  318.905   24.937  321.492   35.943  316.505   34.628  165.999   9.4846  164.787   9.2030 1.211975 13.21561 
1 1 1   -3  -31   16 o  144.000   9.4340  242.356   30.971   0.0000   0.0000  242.356   30.971  ?   ?   144.000   9.4340 0.000000 9.434027 
1 1 1   -3  -31   17 f  187.090   9.7665  409.446   41.743   0.0000   0.0000  409.446   41.743  ?   ?   187.090   9.7665 0.000000 9.766541 
1 1 1   -3  -31   18 o   86.731   10.218   89.182   19.926   0.0000   0.0000   89.182   19.926  ?   ?    86.731   10.218 0.000000 10.21772 
1 1 1   -3  -31   19 f   63.188   7.4326   46.933   10.561   51.055   14.752   42.599   15.126   65.276   10.191   59.154   11.569 6.121964 15.41708 
1 1 1   -3  -31   20 o   95.033   6.7815  105.160   14.677   79.229   20.024  135.261   21.575   81.302   11.028  107.295   8.8499 -25.99304 14.13984 
1 1 1   -3  -31   21 o   68.046   8.3846   54.838   12.803   44.587   18.787   63.728   17.495   59.711   13.973   72.715   10.825 -13.00375 17.67564 
1 1 1   -3  -31   22 o   37.956   11.329   17.423   10.606   1.5472   15.949   30.011   14.202   30.606   13.012   49.090   12.567 -18.48444 18.08979 
1 1 1   -3  -31   23 o  147.594   6.7633  254.176   22.823  253.946   33.303  254.380   31.339  146.010   10.010  146.470   9.3827 -0.4590759 13.71998 
1 1 1   -3  -31   24 o   50.549   14.034   32.661   16.838   32.661   16.838   0.0000   0.0000   50.549   14.034  ?   ?  0.000000 14.03370 
1 1 1   -3  -31   25 o   81.049   11.424   81.246   20.638   81.246   20.638   0.0000   0.0000   81.049   11.424  ?   ?  0.000000 11.42403 
1 1 1   -3  -31   26 o   58.664   9.1096   42.122   11.854   50.585   17.567   35.047   16.061   62.753   12.649   51.760   13.424 10.99249 18.44437 
1 1 1   -3  -31   27 o  113.058   6.7492  151.336   17.413  122.744   24.360  181.209   24.900   99.274   10.882  122.317   8.9417 -23.04314 14.08437 
1 1 1   -3  -31   28 o  145.461   9.8123  261.158   32.529   0.0000   0.0000  261.158   32.529  ?   ?   145.461   9.8123 0.000000 9.812304 
1 1 1   -3  -31   29 o   97.170   6.8495  113.137   15.160  108.873   22.643  116.601   20.409   92.350   10.905   96.927   9.2991 -4.576309 14.33180 
1 1 1   -3  -31   30 o   39.035   10.286   19.988   9.3316   6.9910   12.783   34.815   13.654   29.395   11.999   50.788   11.931 -21.39346 16.92137 
1 1 1   -3  -31   31 o   70.147   7.9784   61.117   12.602   63.000   18.443   59.466   17.260   67.885   12.304   66.359   11.778 1.526825 17.03222 
1 1 1   -3  -31   32 o   45.711   9.0777   27.219   9.1769   0.9012   14.471   44.922   11.869   26.834   11.883   59.034   9.0588 -32.20052 14.94246 
1 1 1   -3  -31   33 o   42.411   10.374   24.713   10.002   20.131   14.867   28.501   13.518   37.193   13.505   43.899   12.708 -6.706608 18.54387 
1 1 1   -3  -31   34 o   45.226   13.996   32.527   15.990   32.527   15.990   0.0000   0.0000   45.226   13.996  ?   ?  0.000000 13.99611 
1 1 1   -3  -31   35 o   23.583   10.504   0.4720   11.473   0.4720   11.473   0.0000   0.0000   23.583   10.504  ?   ?  0.000000 10.50447 
1 1 1   -3  -30    1 o  172.271   6.6582  341.948   26.245  327.277   38.021  355.301   36.273  167.992   9.9167  175.224   9.0609 -7.231812 13.43284 
1 1 1   -3  -30    2 o   63.156   11.206   47.549   15.630   47.549   15.630   0.0000   0.0000   63.156   11.206  ?   ?  0.000000 11.20582 
1 1 1   -3  -30    3 o  178.531   9.8337  369.513   40.091  369.513   40.091   0.0000   0.0000  178.531   9.8337  ?   ?  0.000000 9.833733 
1 1 1   -3  -30    4 o  300.371   8.5758  1041.79   58.991  997.195   84.367  1084.44   82.515  292.622   12.606  305.469   11.805 -12.84705 17.27104 
1 1 1   -3  -30    5 o  146.473   6.5103  247.354   21.806  271.546   31.598  225.355   30.131  153.081   9.0443  139.326   9.4903 13.75565 13.10971 
1 1 1   -3  -30    6 o   91.997   6.2562   97.815   13.116  110.899   20.574   88.856   17.023   97.529   9.3150   87.324   8.6159 10.20499 12.68867 
1 1 1   -3  -30    7 o  275.924   11.385  885.245   71.862   0.0000   0.0000  885.245   71.862  ?   ?   275.924   11.385 0.000000 11.38528 
1 1 1   -3  -30    8 o  200.148   9.6819  464.630   44.292   0.0000   0.0000  464.630   44.292  ?   ?   200.148   9.6819 0.000000 9.681938 
1 1 1   -3  -30    9 o  273.492   8.0258  864.012   50.265  974.979   71.962  758.295   70.240  289.627   10.858  254.955   12.052 34.67148 16.22141 
1 1 1   -3  -30   10 o   99.310   6.0887  113.942   13.795  102.312   20.130  124.240   18.942   93.530   9.5209  103.425   8.0528 -9.895035 12.46974 
1 1 1   -3  -30   11 o  118.742   6.1410  162.765   16.660  180.783   24.202  146.539   22.967  124.768   8.5124  112.178   9.0066 12.58948 12.39273 
1 1 1   -3  -30   12 o  152.095   9.2732  268.971   32.179  268.971   32.179   0.0000   0.0000  152.095   9.2732  ?   ?  0.000000 9.273213 
1 1 1   -3  -30   13 o  262.295   7.8853  795.748   47.360  848.982   67.675  744.654   66.301  269.812   10.964  252.450   11.486 17.36177 15.87926 
1 1 1   -3  -30   14 o   57.860   10.574   40.135   13.509   40.135   13.509   0.0000   0.0000   57.860   10.574  ?   ?  0.000000 10.57435 
1 1 1   -3  -30   16 o  151.706   6.4448  265.957   22.362  224.451   32.094  305.124   31.176  138.477   10.181  162.061   8.4205 -23.58438 13.21214 
1 1 1   -3  -30   17 o  141.929   6.5514  233.001   21.258  224.143   29.708  242.298   30.433  138.531   9.4104  144.097   9.2618 -5.565750 13.20366 
1 1 1   -3  -30   18 o   24.578   8.9686   5.7276   6.5677   11.757   7.6866 -10.5792   12.641   31.705   9.6845   22.316   10.350 9.388424 14.17460 
1 1 1   -3  -30   19 o   66.777   11.853   53.924   17.480   0.0000   0.0000   53.924   17.480  ?   ?    66.777   11.853 0.000000 11.85258 
1 1 1   -3  -30   20 o  223.048   7.3818  577.386   37.693  561.409   53.457  593.185   53.156  218.453   10.707  224.754   10.345 -6.300934 14.88793 
1 1 1   -3  -30   21 o   73.289   6.9681   62.781   11.566   63.049   16.168   62.500   16.554   72.729   9.9582   72.320   10.274 0.4098282 14.30784 
1 1 1   -3  -30   22 o   24.304   10.203   1.3108   9.6050 -10.2277   14.512   10.305   12.813   24.423   11.243   33.295   12.458 -8.872107 16.78119 
1 1 1   -3  -30   23 o   50.839   10.390   31.574   11.700   44.232   17.338   20.992   15.853   59.620   13.049   42.307   14.024 17.31253 19.15573 
1 1 1   -3  -30   24 o  105.940   7.0076  131.274   16.923  136.681   24.519  126.354   23.388  106.976   10.118  102.851   10.047 4.124580 14.25923 
1 1 1   -3  -30   25 o   30.635   11.985   7.5332   12.213   7.5332   12.213   0.0000   0.0000   30.635   11.985  ?   ?  0.000000 11.98488 
1 1 1   -3  -30   26 o   96.754   9.8825  113.119   21.612  113.119   21.612   0.0000   0.0000   96.754   9.8825  ?   ?  0.000000 9.882545 
1 1 1   -3  -30   27 o   31.523   11.055   11.164   9.8756   4.0984   14.739   16.920   13.303   30.240   12.663   37.597   12.849 -7.357788 18.03967 
1 1 1   -3  -30   28 o   61.493   8.7382   46.200   11.972   71.183   17.673   25.015   16.274   75.652   10.471   43.880   14.189 31.77154 17.63465 
1 1 1   -3  -30   29 o  132.094   9.4422  214.139   28.404   0.0000   0.0000  214.139   28.404  ?   ?   132.094   9.4422 0.000000 9.442245 
1 1 1   -3  -30   30 o   64.808   11.770   54.966   16.843   0.0000   0.0000   54.966   16.843  ?   ?    64.808   11.770 0.000000 11.77019 
1 1 1   -3  -30   31 o  103.482   7.0184  129.202   16.551  138.746   23.955  120.484   22.894  104.523   10.124   97.048   10.455 7.474968 14.55366 
1 1 1   -3  -30   32 o   15.317   7.2875  -7.8593   7.0049  -2.6595   9.3692 -14.4499   10.548   20.796   9.3599   17.688   8.5509 3.108145 12.67781 
1 1 1   -3  -30   33 o   19.379   8.5266  -0.6061   7.3365   4.0528   12.394  -3.1188   9.1023   26.848   11.444   20.112   9.1221 6.736105 14.63489 
1 1 1   -3  -30   34 f   20.218   8.9383  -0.5852   8.1528  -1.3725   12.486   0.0000   10.764   24.016   10.808   23.160   10.253 0.8557796 14.89744 
1 1 1   -3  -30   35 o   41.003   12.958   25.569   13.631   25.569   13.631   0.0000   0.0000   41.003   12.958  ?   ?  0.000000 12.95765 
1 1 1   -3  -30   36 o   34.182   13.223   17.007   14.737   17.007   14.737   0.0000   0.0000   34.182   13.223  ?   ?  0.000000 13.22306 
1 1 1   -3  -29    1 o  311.601   8.7544  1119.80   62.473  1037.52   89.418  1198.25   87.320  298.788   13.086  321.523   11.867 -22.73459 17.66586 
1 1 1   -3  -29    2 o  231.022   7.4296  614.788   39.296  579.169   56.499  648.165   54.692  223.547   11.059  236.728   10.101 -13.18102 14.97803 
1 1 1   -3  -29    3 o  299.359   12.270  1040.09   84.027  1040.09   84.027   0.0000   0.0000  299.359   12.270  ?   ?  0.000000 12.27015 
1 1 1   -3  -29    4 o  299.659   12.276  1042.43   84.151  1042.43   84.151   0.0000   0.0000  299.659   12.276  ?   ?  0.000000 12.27596 
1 1 1   -3  -29    5 o  235.027   7.4367  636.437   40.017  667.714   57.783  607.609   55.474  240.123   10.523  229.023   10.595 11.09984 14.93222 
1 1 1   -3  -29    6 o  242.072   7.5504  675.341   41.849  727.523   60.327  626.938   58.101  250.628   10.523  232.530   10.930 18.09863 15.17256 
1 1 1   -3  -29    7 o  163.350   6.5550  307.423   24.497  359.868   35.953  261.976   33.468  176.390   8.9201  150.281   9.7676 26.10930 13.22778 
1 1 1   -3  -29    8 o  325.163   12.659  1230.50   94.183   0.0000   0.0000  1230.50   94.183  ?   ?   325.163   12.659 0.000000 12.65911 
1 1 1   -3  -29    9 o  225.471   10.242  589.473   52.800   0.0000   0.0000  589.473   52.800  ?   ?   225.471   10.242 0.000000 10.24189 
1 1 1   -3  -29   10 o  390.435   10.225  1766.15   91.442  1729.63  129.988  1801.94  128.660  384.144   14.788  392.367   14.328 -8.222412 20.59084 
1 1 1   -3  -29   11 f  317.476   12.697  1176.10   92.224  1176.10   92.224   0.0000   0.0000  317.476   12.697  ?   ?  0.000000 12.69730 
1 1 1   -3  -29   12 o  157.338   6.4403  285.496   23.180  286.135   33.305  284.896   32.282  156.996   9.2955  156.712   9.0242 0.2845459 12.95541 
1 1 1   -3  -29   13 f  117.034   6.1058  158.100   16.325  171.836   23.805  145.905   22.430  121.625   8.5930  111.984   8.8081 9.640144 12.30543 
1 1 1   -3  -29   14 o   87.957   8.4152   90.243   16.761   0.0000   0.0000   90.243   16.761  ?   ?    87.957   8.4152 0.000000 8.415195 
1 1 1   -3  -29   15 o  179.209   9.6619  373.650   39.547  373.650   39.547   0.0000   0.0000  179.209   9.6619  ?   ?  0.000000 9.661884 
1 1 1   -3  -29   16 o   25.676   10.381   3.3705   9.4612   3.3705   9.4612   0.0000   0.0000   25.676   10.381  ?   ?  0.000000 10.38126 
1 1 1   -3  -29   17 o  115.967   6.2224  155.464   16.482  135.663   23.702  174.003   22.934  107.629   9.7108  122.333   8.2255 -14.70478 12.72634 
1 1 1   -3  -29   18 o  138.297   6.3903  221.081   20.205  184.870   28.298  258.743   28.859  125.672   9.9023  149.181   8.4733 -23.50953 13.03273 
1 1 1   -3  -29   19 o  333.940   9.2642  1297.59   70.852  1101.64  100.065  1494.62  100.336  304.472   14.377  356.408   12.299 -51.93567 18.91971 
1 1 1   -3  -29   20 o  116.625   9.6298  159.546   25.517   0.0000   0.0000  159.546   25.517  ?   ?   116.625   9.6298 0.000000 9.629840 
1 1 1   -3  -29   21 o  128.304   6.5649  190.795   19.245  184.772   26.662  197.347   27.808  125.551   9.3300  129.749   9.4130 -4.198265 13.25342 
1 1 1   -3  -29   22 o   82.077   7.0273   78.596   13.095   72.337   17.633   86.294   19.555   77.977   10.101   85.241   10.210 -7.264732 14.36232 
1 1 1   -3  -29   23 o   94.753   7.0121  104.665   15.124   90.819   21.008  119.560   21.789   87.222   10.733  100.616   9.5614 -13.39394 14.37391 
1 1 1   -3  -29   24 o   44.934   10.288   24.724   10.369   32.922   14.201   15.365   15.174   51.559   12.205   38.117   13.670 13.44120 18.32592 
1 1 1   -3  -29   25 o   44.335   10.981   24.282   11.103   31.886   16.465   17.940   15.035   50.388   13.834   39.715   13.657 10.67283 19.43936 
1 1 1   -3  -29   26 o  104.416   10.377  131.137   24.512  131.137   24.512   0.0000   0.0000  104.416   10.377  ?   ?  0.000000 10.37733 
1 1 1   -3  -29   27 o   64.028   11.609   51.091   16.412   51.091   16.412   0.0000   0.0000   64.028   11.609  ?   ?  0.000000 11.60883 
1 1 1   -3  -29   28 o   87.168   7.3363   90.194   14.524   73.582   21.080  105.205   20.039   76.228   12.496   93.141   9.5189 -16.91291 15.70827 
1 1 1   -3  -29   29 o   98.791   9.8722  119.640   22.059  119.640   22.059   0.0000   0.0000   98.791   9.8722  ?   ?  0.000000 9.872158 
1 1 1   -3  -29   30 o   36.603   12.877   16.297   13.407   0.0000   0.0000   16.297   13.407  ?   ?    36.603   12.877 0.000000 12.87734 
1 1 1   -3  -29   31 o   63.400   10.801   51.654   15.136   0.0000   0.0000   51.654   15.136  ?   ?    63.400   10.801 0.000000 10.80116 
1 1 1   -3  -29   32 o   35.822   10.831   16.782   9.6482   27.908   14.234   7.3273   13.122   44.914   13.051   29.841   12.167 15.07269 17.84275 
1 1 1   -3  -29   33 o   25.240   11.180  -0.4433   12.818  -0.4433   12.818   0.0000   0.0000   25.240   11.180  ?   ?  0.000000 11.18034 
1 1 1   -3  -29   34 o   62.369   11.440   53.158   15.754   53.158   15.754   0.0000   0.0000   62.369   11.440  ?   ?  0.000000 11.44018 
1 1 1   -3  -29   35 o   61.804   8.5827   49.189   11.832   53.119   17.535   45.904   16.033   60.149   13.090   56.099   12.756 4.050396 18.27726 
1 1 1   -3  -29   36 o   75.608   12.172   81.930   20.381   81.930   20.381   0.0000   0.0000   75.608   12.172  ?   ?  0.000000 12.17171 
1 1 1   -3  -29   37 f   21.258   10.025  -8.0451   12.708  -8.0451   12.708   0.0000   0.0000   21.258   10.025  ?   ?  0.000000 10.02499 
1 1 1   -3  -28    1 o  163.832   6.5968  308.961   24.726  260.238   35.776  353.512   34.211  149.824   10.482  175.026   8.5522 -25.20183 13.52853 
1 1 1   -3  -28    2 o  376.984   9.9604  1639.96   86.004  1547.96  122.636  1728.99  120.644  364.810   14.694  385.961   13.657 -21.15125 20.06051 
1 1 1   -3  -28    3 o  400.121   10.393  1848.60   95.251  1802.96  135.693  1892.92  133.740  393.564   15.068  403.510   14.481 -9.946014 20.89849 
1 1 1   -3  -28    4 o   67.468   11.126   53.939   16.609   53.939   16.609   0.0000   0.0000   67.468   11.126  ?   ?  0.000000 11.12592 
1 1 1   -3  -28    5 o   92.385   9.8281   99.533   20.496   99.533   20.496   0.0000   0.0000   92.385   9.8281  ?   ?  0.000000 9.828112 
1 1 1   -3  -28    6 o  247.036   7.6241  702.902   43.125  740.753   62.072  667.584   59.958  253.016   10.726  240.130   10.920 12.88599 15.30693 
1 1 1   -3  -28    7 o  372.393   9.8488  1601.41   84.005  1550.28  119.570  1651.25  118.047  364.889   14.322  376.854   13.687 -11.96533 19.81035 
1 1 1   -3  -28    8 o  137.228   6.2226  216.904   19.525  217.344   28.216  216.499   27.045  137.002   9.0343  136.789   8.6693 0.2130280 12.52099 
1 1 1   -3  -28    9 o  191.197   9.4910  422.917   41.470   0.0000   0.0000  422.917   41.470  ?   ?   191.197   9.4910 0.000000 9.490996 
1 1 1   -3  -28   11 o  131.555   6.2100  199.475   18.676  196.054   26.930  202.644   25.921  130.009   9.0932  132.268   8.5953 -2.259323 12.51257 
1 1 1   -3  -28   12 o   98.702   6.1519  112.489   13.851  109.489   20.104  115.199   19.110   96.937   9.1551   99.570   8.4517 -2.633202 12.45977 
1 1 1   -3  -28   13 o   72.990   8.9265   62.443   14.626   0.0000   0.0000   62.443   14.626  ?   ?    72.990   8.9265 0.000000 8.926476 
1 1 1   -3  -28   14 o   67.210   6.2081   52.427   9.4571   51.795   13.762   52.993   13.018   66.288   9.3126   67.187   8.6526 -0.8993835 12.71191 
1 1 1   -3  -28   15 o  341.275   9.3120  1349.33   72.785  1284.85  103.359  1412.76  102.512  330.999   13.651  347.530   12.890 -16.53159 18.77452 
1 1 1   -3  -28   16 o  299.598   12.234  1049.48   83.848  1049.48   83.848   0.0000   0.0000  299.598   12.234  ?   ?  0.000000 12.23407 
1 1 1   -3  -28   17 o   50.158   11.212   30.439   12.568   30.439   12.568   0.0000   0.0000   50.158   11.212  ?   ?  0.000000 11.21232 
1 1 1   -3  -28   18 f  134.915   6.3160  210.264   19.480  197.616   27.883  222.324   27.228  130.166   9.4077  138.284   8.6320 -8.118103 12.76776 
1 1 1   -3  -28   19 o  137.246   6.3046  217.643   19.783  210.600   28.537  224.159   27.450  134.366   9.3221  138.803   8.6699 -4.436844 12.73064 
1 1 1   -3  -28   20 o   75.597   6.7316   66.490   11.544   49.568   15.674   86.548   17.065   64.283   11.034   85.934   8.7862 -21.65189 14.10463 
1 1 1   -3  -28   21 o  146.159   9.2657  249.468   30.886   0.0000   0.0000  249.468   30.886  ?   ?   146.159   9.2657 0.000000 9.265702 
1 1 1   -3  -28   22 o  114.530   9.2094  153.725   23.976   0.0000   0.0000  153.725   23.976  ?   ?   114.530   9.2094 0.000000 9.209395 
1 1 1   -3  -28   23 o  117.322   6.4301  159.612   17.228  149.138   24.185  170.400   24.546  112.636   9.4536  120.599   8.9422 -7.963188 13.01281 
1 1 1   -3  -28   24 o  117.213   6.9400  159.770   18.565  153.452   26.856  165.552   25.691  113.850   10.405  118.582   9.5310 -4.732628 14.11023 
1 1 1   -3  -28   25 o   92.723   7.0510  100.416   14.875   86.938   20.738  114.701   21.349   85.126   10.875   98.395   9.5863 -13.26867 14.49685 
1 1 1   -3  -28   26 o   34.383   13.504   9.3001   15.556   9.3001   15.556   0.0000   0.0000   34.383   13.504  ?   ?  0.000000 13.50363 
1 1 1   -3  -28   28 o   73.683   10.849   66.633   17.778   66.633   17.778   0.0000   0.0000   73.683   10.849  ?   ?  0.000000 10.84907 
1 1 1   -3  -28   29 o   85.102   7.2433   85.909   13.997  116.716   21.210   62.143   18.629   98.143   9.5477   70.199   12.008 27.94367 15.34086 
1 1 1   -3  -28   30 o   77.659   7.6584   72.274   13.457   67.629   19.569   76.441   18.535   72.804   12.153   78.409   10.582 -5.604919 16.11424 
1 1 1   -3  -28   31 o   43.872   13.082   25.532   14.146   0.0000   0.0000   25.532   14.146  ?   ?    43.872   13.082 0.000000 13.08162 
1 1 1   -3  -28   32 o   26.848   11.302   3.3937   11.837   0.0000   0.0000   3.3937   11.837  ?   ?    26.848   11.302 0.000000 11.30176 
1 1 1   -3  -28   33 o   68.553   12.147   62.807   18.391   62.807   18.391   0.0000   0.0000   68.553   12.147  ?   ?  0.000000 12.14709 
1 1 1   -3  -28   34 o   21.162   9.0556   1.0958   7.8148 -15.0799   10.672   19.794   11.475   17.638   8.5447   38.067   11.869 -20.42920 14.62459 
1 1 1   -3  -28   35 o   60.628   8.0525   46.361   10.915   47.358   17.140   45.681   14.158   57.010   13.351   57.972   11.057 -0.9622803 17.33460 
1 1 1   -3  -28   36 o   21.015   9.6688  -4.5595   10.714   0.0000   0.0000  -4.5595   10.714  ?   ?    21.015   9.6688 0.000000 9.668774 
1 1 1   -3  -28   37 o   30.945   12.530   11.196   13.807   11.196   13.807   0.0000   0.0000   30.945   12.530  ?   ?  0.000000 12.53025 
1 1 1   -3  -28   38 o   46.425   14.038   35.582   16.206   35.582   16.206   0.0000   0.0000   46.425   14.038  ?   ?  0.000000 14.03785 
1 1 1   -3  -27    1 o  444.755   11.272  2283.19  114.830  2199.26  163.538  2364.80  161.274  434.797   16.437  451.206   15.615 -16.40918 22.67150 
1 1 1   -3  -27    2 o  283.919   8.2538  927.946   53.664  884.861   76.815  969.022   75.003  276.550   12.146  289.600   11.319 -13.05038 16.60274 
1 1 1   -3  -27    3 o  172.104   6.5944  340.771   25.969  347.220   37.971  335.103   35.597  173.373   9.5910  170.372   9.1476 3.000793 13.25388 
1 1 1   -3  -27    4 o  462.088   11.604  2466.55  122.825  2423.95  174.724  2508.17  172.697  456.177   16.736  464.255   16.252 -8.078339 23.32845 
1 1 1   -3  -27    5 o  194.376   9.9173  436.522   44.045  436.522   44.045   0.0000   0.0000  194.376   9.9173  ?   ?  0.000000 9.917291 
1 1 1   -3  -27    6 f  368.700   13.972  1577.74  117.877  1577.74  117.877   0.0000   0.0000  368.700   13.972  ?   ?  0.000000 13.97150 
1 1 1   -3  -27    7 o  286.668   8.2672  946.580   54.273  922.480   77.441  969.843   76.085  282.229   11.997  289.518   11.486 -7.289612 16.60902 
1 1 1   -3  -27    8 o   59.992   6.6437   41.870   8.9841   50.762   13.301   34.409   12.183   65.770   9.0625   53.732   10.265 12.03781 13.69299 
1 1 1   -3  -27    9 o  316.713   12.606  1163.54   91.342  1163.54   91.342   0.0000   0.0000  316.713   12.606  ?   ?  0.000000 12.60594 
1 1 1   -3  -27   10 o  260.871   11.048  788.011   65.921   0.0000   0.0000  788.011   65.921  ?   ?   260.871   11.048 0.000000 11.04800 
1 1 1   -3  -27   11 o  200.343   9.7367  464.337   44.584   0.0000   0.0000  464.337   44.584  ?   ?   200.343   9.7367 0.000000 9.736700 
1 1 1   -3  -27   12 o  169.183   9.1884  331.197   35.503   0.0000   0.0000  331.197   35.503  ?   ?   169.183   9.1884 0.000000 9.188394 
1 1 1   -3  -27   13 o  152.333   6.3902  267.366   22.266  256.237   31.908  277.930   31.086  148.671   9.4104  154.968   8.7862 -6.297623 12.87452 
1 1 1   -3  -27   14 o  304.672   8.6020  1072.05   60.020  1034.56   85.290  1108.83   84.477  298.043   12.511  308.784   11.957 -10.74020 17.30555 
1 1 1   -3  -27   15 o  237.383   10.748  654.631   58.339  654.631   58.339   0.0000   0.0000  237.383   10.748  ?   ?  0.000000 10.74833 
1 1 1   -3  -27   16 o  336.437   9.2020  1310.19   70.905  1268.20  100.706  1351.46   99.848  329.218   13.371  340.143   12.828 -10.92551 18.52978 
1 1 1   -3  -27   17 o  163.421   9.2834  310.166   34.636  310.166   34.636   0.0000   0.0000  163.421   9.2834  ?   ?  0.000000 9.283403 
1 1 1   -3  -27   18 o  217.895   10.360  552.775   51.601  552.775   51.601   0.0000   0.0000  217.895   10.360  ?   ?  0.000000 10.36000 
1 1 1   -3  -27   19 o   80.520   6.4167   75.194   11.746   62.520   16.892   87.061   16.345   72.611   10.449   86.352   8.3614 -13.74021 13.38233 
1 1 1   -3  -27   20 o  115.147   6.2406  153.275   16.412  155.374   23.536  151.289   22.897  115.421   8.9653  113.913   8.8371 1.508133 12.58855 
1 1 1   -3  -27   21 o  124.240   6.5216  178.568   18.509  175.505   25.595  181.927   26.799  122.616   9.1720  124.786   9.4382 -2.169807 13.16075 
1 1 1   -3  -27   22 o   50.024   13.324   30.575   15.553   0.0000   0.0000   30.575   15.553  ?   ?    50.024   13.324 0.000000 13.32449 
1 1 1   -3  -27   23 o  183.539   9.9317  394.289   41.632   0.0000   0.0000  394.289   41.632  ?   ?   183.539   9.9317 0.000000 9.931688 
1 1 1   -3  -27   24 o  112.361   6.4440  146.418   16.529  143.751   23.240  149.147   23.514  110.651   9.2463  112.742   9.1771 -2.090340 13.02740 
1 1 1   -3  -27   25 o   44.183   11.110   23.877   11.240   31.776   16.675   17.299   15.216   50.722   13.921   39.662   13.734 11.06018 19.55541 
1 1 1   -3  -27   26 o  155.173   6.7765  279.857   24.048  272.540   33.838  287.322   34.182  152.005   9.7622  156.162   9.5944 -4.157120 13.68773 
1 1 1   -3  -27   27 o   99.445   6.9404  115.564   15.723  130.635   23.623  103.577   21.067  104.744   9.9576   93.146   10.024 11.59772 14.12888 
1 1 1   -3  -27   28 o   58.697   12.117   42.957   15.764   42.957   15.764   0.0000   0.0000   58.697   12.117  ?   ?  0.000000 12.11731 
1 1 1   -3  -27   29 o  174.891   10.213  367.992   40.770  367.992   40.770   0.0000   0.0000  174.891   10.213  ?   ?  0.000000 10.21335 
1 1 1   -3  -27   30 o  125.574   6.7060  185.616   19.235  197.755   26.937  172.988   27.474  128.150   9.2311  119.222   10.149 8.928093 13.71905 
1 1 1   -3  -27   31 o   65.001   8.3923   51.297   12.214   75.073   17.781   30.058   16.806   77.873   10.206   47.573   14.276 30.30016 17.54850 
1 1 1   -3  -27   32 f   54.950   11.339   39.011   13.809   0.0000   0.0000   39.011   13.809  ?   ?    54.950   11.339 0.000000 11.33851 
1 1 1   -3  -27   33 o   38.343   12.828   19.138   13.259   0.0000   0.0000   19.138   13.259  ?   ?    38.343   12.828 0.000000 12.82847 
1 1 1   -3  -27   34 o   64.592   7.7804   51.337   11.289   42.791   15.632   60.650   16.320   56.005   12.494   68.283   10.783 -12.27861 16.50360 
1 1 1   -3  -27   35 o   45.637   12.851   29.564   14.012   0.0000   0.0000   29.564   14.012  ?   ?    45.637   12.851 0.000000 12.85061 
1 1 1   -3  -27   36 o   36.974   10.863   18.770   9.8135   6.3273   14.896   28.313   13.045   29.512   12.562   44.417   12.360 -14.90551 17.62278 
1 1 1   -3  -27   37 o   64.258   8.3326   52.848   11.986   60.235   17.770   46.683   16.235   64.863   12.403   56.467   12.834 8.395851 17.84731 
1 1 1   -3  -27   38 o   41.410   13.860   27.133   15.477   27.133   15.477   0.0000   0.0000   41.410   13.860  ?   ?  0.000000 13.85985 
1 1 1   -3  -27   39 o   34.145   13.132   17.612   14.473   17.612   14.473   0.0000   0.0000   34.145   13.132  ?   ?  0.000000 13.13178 
1 1 1   -3  -26    1 o  392.322   10.169  1772.88   91.383  1867.40  130.376  1681.59  128.125  401.734   14.179  381.065   14.694 20.66919 20.41970 
1 1 1   -3  -26    2 o  403.375   10.383  1874.62   95.930  1943.93  136.771  1807.52  134.587  409.757   14.584  395.016   14.889 14.74130 20.84138 
1 1 1   -3  -26    3 o  188.878   6.7894  410.240   29.350  413.949   42.724  406.925   40.388  189.391   9.8746  187.832   9.4096 1.559128 13.63996 
1 1 1   -3  -26    4 o  432.295   11.009  2154.78  109.012  2061.14  155.143  2246.10  153.208  421.374   16.090  440.193   15.205 -18.81937 22.13812 
1 1 1   -3  -26    5 o  259.410   7.7918  774.154   46.284  744.430   66.088  802.768   64.842  253.849   11.386  263.737   10.747 -9.888016 15.65673 
1 1 1   -3  -26    6 o  191.007   9.7754  421.159   42.662  421.159   42.662   0.0000   0.0000  191.007   9.7754  ?   ?  0.000000 9.775425 
1 1 1   -3  -26    7 o  267.772   11.385  828.616   69.727  828.616   69.727   0.0000   0.0000  267.772   11.385  ?   ?  0.000000 11.38492 
1 1 1   -3  -26    8 o  441.689   15.988  2268.98  161.618  2268.98  161.618   0.0000   0.0000  441.689   15.988  ?   ?  0.000000 15.98786 
1 1 1   -3  -26    9 o  246.402   7.5883  698.811   42.812  754.003   61.123  645.656   59.985  255.490   10.458  236.270   11.106 19.22049 15.25478 
1 1 1   -3  -26   10 o  151.279   6.3595  263.409   22.006  267.350   31.587  259.693   30.674  152.081   9.1018  149.898   8.9674 2.182846 12.77721 
1 1 1   -3  -26   11 o  326.743   12.716  1238.09   95.069   0.0000   0.0000  1238.09   95.069  ?   ?   326.743   12.716 0.000000 12.71635 
1 1 1   -3  -26   12 o  406.009   14.905  1920.29  138.491   0.0000   0.0000  1920.29  138.491  ?   ?   406.009   14.905 0.000000 14.90473 
1 1 1   -3  -26   13 o  183.148   9.5752  388.067   40.062  388.067   40.062   0.0000   0.0000  183.148   9.5752  ?   ?  0.000000 9.575165 
1 1 1   -3  -26   14 o  192.243   6.8213  425.676   30.014  444.040   42.983  408.202   41.929  195.893   9.6008  187.769   9.7745 8.123703 13.70094 
1 1 1   -3  -26   15 o  194.826   6.8566  437.344   30.576  438.281   43.451  436.425   43.034  194.516   9.7754  194.118   9.7011 0.3981476 13.77211 
1 1 1   -3  -26   16 o  193.848   6.8525  433.145   30.404  427.651   43.475  438.404   42.536  192.028   9.9093  194.509   9.5687 -2.481323 13.77514 
1 1 1   -3  -26   17 o  253.093   7.7307  739.379   44.801  777.317   63.808  702.491   62.919  258.667   10.784  245.751   11.198 12.91643 15.54626 
1 1 1   -3  -26   18 f  200.156   6.9714  462.255   31.939  447.919   45.453  476.238   44.889  196.303   10.135  202.546   9.6958 -6.243515 14.02575 
1 1 1   -3  -26   19 o  139.713   8.9627  226.819   28.555  226.819   28.555   0.0000   0.0000  139.713   8.9627  ?   ?  0.000000 8.962673 
1 1 1   -3  -26   20 o   93.200   6.1483  100.485   13.063  110.552   18.434   90.329   18.514   97.421   8.3339   87.794   9.3423 9.626335 12.51927 
1 1 1   -3  -26   21 o   89.930   6.2366   93.649   12.778   95.747   18.806   91.850   17.415   90.408   9.2018   88.636   8.6819 1.771370 12.65106 
1 1 1   -3  -26   22 o  224.055   7.3595  580.721   37.750  562.631   53.449  598.726   53.323  219.436   10.657  226.523   10.295 -7.086838 14.81782 
1 1 1   -3  -26   23 o  126.080   9.5543  185.956   27.409   0.0000   0.0000  185.956   27.409  ?   ?   126.080   9.5543 0.000000 9.554291 
1 1 1   -3  -26   24 o  256.710   11.350  774.486   66.630   0.0000   0.0000  774.486   66.630  ?   ?   256.710   11.350 0.000000 11.35025 
1 1 1   -3  -26   25 o   24.592   9.5212   4.5982   7.6452  -0.7330   10.409   10.842   11.265   24.078   10.379   32.769   11.775 -8.691006 15.69664 
1 1 1   -3  -26   26 o  108.590   7.0350  137.208   17.418  156.572   25.153  119.366   24.144  115.318   9.6018  100.259   10.668 15.05912 14.35312 
1 1 1   -3  -26   27 o  148.977   6.7513  257.952   22.997  240.437   33.392  273.754   31.718  142.521   10.290  152.632   9.1064 -10.11089 13.74064 
1 1 1   -3  -26   28 o   75.898   8.0073   68.030   13.722   76.602   20.045   60.470   18.825   79.498   11.318   70.185   12.139 9.312622 16.59731 
1 1 1   -3  -26   29 o  110.051   6.9771  141.873   17.512  132.681   25.127  150.555   24.419  104.955   10.588  112.340   9.5729 -7.385048 14.27380 
1 1 1   -3  -26   30 o   84.217   10.157   86.142   19.214   86.142   19.214   0.0000   0.0000   84.217   10.157  ?   ?  0.000000 10.15685 
1 1 1   -3  -26   31 o   42.610   10.753   22.941   10.502   28.951   15.485   17.822   14.290   47.202   13.582   38.589   13.312 8.613003 19.01784 
1 1 1   -3  -26   32 o  117.630   9.9492  169.730   26.578  169.730   26.578   0.0000   0.0000  117.630   9.9492  ?   ?  0.000000 9.949207 
1 1 1   -3  -26   33 o   56.252   12.297   41.643   15.414   0.0000   0.0000   41.643   15.414  ?   ?    56.252   12.297 0.000000 12.29692 
1 1 1   -3  -26   34 o   23.055   9.9090   0.8532   9.4337   0.0000   0.0000   0.8532   9.4337  ?   ?    23.055   9.9090 0.000000 9.908999 
1 1 1   -3  -26   35 o   36.286   9.8571   17.199   8.4104   24.936   12.789   11.302   11.164   42.602   12.368   31.275   11.644 11.32715 16.98694 
1 1 1   -3  -26   36 o   36.508   10.393   17.845   9.1143   19.592   15.039   16.831   11.458   37.777   13.601   35.398   11.926 2.379219 18.08970 
1 1 1   -3  -26   37 o   17.753   8.2254  -5.0168   7.9525  -9.0641   12.488  -2.2562   10.314   21.228   9.9886   21.758   9.8045 -0.5300579 13.99643 
1 1 1   -3  -26   38 o   63.476   8.0268   51.228   11.420   44.283   17.345   56.542   15.172   53.750   13.955   64.495   10.632 -10.74539 17.54355 
1 1 1   -3  -26   39 o   41.602   13.901   27.702   15.571   27.702   15.571   0.0000   0.0000   41.602   13.901  ?   ?  0.000000 13.90142 
1 1 1   -3  -26   40 f   20.828   9.9310 -10.0366   13.156 -10.0366   13.156   0.0000   0.0000   20.828   9.9310  ?   ?  0.000000 9.931044 
1 1 1   -3  -25    1 o  339.694   12.902  1331.70  100.287   0.0000   0.0000  1331.70  100.287  ?   ?   339.694   12.902 0.000000 12.90172 
1 1 1   -3  -25    2 o  434.339   10.990  2172.35  109.338  2235.94  155.655  2110.42  153.618  439.667   15.467  427.069   15.718 12.59848 22.05187 
1 1 1   -3  -25    3 o  177.905   6.6770  363.840   27.183  347.390   39.618  378.473   37.366  173.511   10.003  181.240   9.0217 -7.728409 13.47007 
1 1 1   -3  -25    4 o  479.922   11.901  2653.12  130.934  2683.72  185.973  2623.05  184.375  481.194   16.885  475.703   16.934 5.491699 23.91383 
1 1 1   -3  -25    5 o  161.446   6.4520  299.690   23.831  264.408   34.294  332.638   33.140  151.285   9.9435  169.915   8.5352 -18.63028 13.10429 
1 1 1   -3  -25    6 o  493.815   12.239  2811.15  138.556  2622.30  196.626  2997.42  195.277  475.005   18.090  508.370   16.779 -33.36575 24.67351 
1 1 1   -3  -25    7 f  454.517   16.323  2396.54  169.803  2396.54  169.803   0.0000   0.0000  454.517   16.323  ?   ?  0.000000 16.32301 
1 1 1   -3  -25    8 o  191.263   9.7765  422.127   42.724  422.127   42.724   0.0000   0.0000  191.263   9.7765  ?   ?  0.000000 9.776534 
1 1 1   -3  -25    9 o  250.699   7.6718  723.036   44.039  709.257   62.784  736.381   61.790  247.805   11.080  252.573   10.696 -4.767868 15.40022 
1 1 1   -3  -25   10 o  326.000   12.672  1229.68   94.526   0.0000   0.0000  1229.68   94.526  ?   ?   326.000   12.672 0.000000 12.67247 
1 1 1   -3  -25   11 o  101.887   6.1349  119.659   14.263  113.533   20.543  125.360   19.818   98.883   9.1667  104.051   8.3793 -5.167320 12.41938 
1 1 1   -3  -25   12 o  363.671   9.6759  1525.24   80.596  1465.93  114.325  1583.85  113.637  355.319   14.063  369.559   13.436 -14.23959 19.44966 
1 1 1   -3  -25   13 o  163.818   9.1321  310.161   34.159   0.0000   0.0000  310.161   34.159  ?   ?   163.818   9.1321 0.000000 9.132119 
1 1 1   -3  -25   14 o  311.440   8.7231  1118.36   62.218  1100.34   88.346  1136.09   87.638  307.954   12.540  313.015   12.237 -5.060669 17.52136 
1 1 1   -3  -25   15 o   51.791   7.4229   31.490   8.5615   44.277   12.682   20.783   11.605   61.275   9.3217   41.779   11.670 19.49584 14.93598 
1 1 1   -3  -25   16 o  264.894   7.9195  809.005   48.038  782.164   68.115  835.565   67.757  259.627   11.473  268.482   11.032 -8.854584 15.91654 
1 1 1   -3  -25   17 o   75.793   6.1023   66.485   10.513   64.943   15.139   67.921   14.611   74.468   9.0541   76.273   8.5003 -1.805275 12.41900 
1 1 1   -3  -25   18 o  286.226   11.863  953.502   77.668  953.502   77.668   0.0000   0.0000  286.226   11.863  ?   ?  0.000000 11.86258 
1 1 1   -3  -25   19 o   80.606   6.2246   75.222   11.413   72.873   16.817   77.228   15.539   78.802   9.5008   81.344   8.4564 -2.541557 12.71908 
1 1 1   -3  -25   20 o  161.875   9.3488  304.408   34.545  304.408   34.545   0.0000   0.0000  161.875   9.3488  ?   ?  0.000000 9.348814 
1 1 1   -3  -25   21 o  171.472   9.3716  341.776   36.699   0.0000   0.0000  341.776   36.699  ?   ?   171.472   9.3716 0.000000 9.371564 
1 1 1   -3  -25   22 o  135.261   6.2684  211.290   19.384  211.067   27.375  211.515   27.451  134.675   8.9171  134.815   8.9327 -0.1400146 12.62173 
1 1 1   -3  -25   23 f   67.358   7.1528   52.974   10.876   53.718   15.083   52.169   15.699   67.243   10.096   66.102   10.727 1.141380 14.73096 
1 1 1   -3  -25   24 o  166.367   9.7176  323.152   36.900   0.0000   0.0000  323.152   36.900  ?   ?   166.367   9.7176 0.000000 9.717612 
1 1 1   -3  -25   25 o  178.263   9.7145  371.470   39.549   0.0000   0.0000  371.470   39.549  ?   ?   178.263   9.7145 0.000000 9.714477 
1 1 1   -3  -25   26 f  192.002   7.0321  427.304   30.900  399.897   43.248  455.883   44.164  184.575   10.262  197.309   9.7944 -12.73474 14.18555 
1 1 1   -3  -25   27 o  218.302   7.4100  553.545   37.029  539.847   52.952  566.654   51.801  213.985   10.830  219.523   10.322 -5.537888 14.96097 
1 1 1   -3  -25   28 o   92.582   7.3247  100.234   15.419  117.339   22.323   84.626   21.324   99.437   9.9252   83.814   11.393 15.62254 15.10984 
1 1 1   -3  -25   29 o  108.967   7.0108  138.741   17.420  146.150   25.140  131.899   24.160  110.784   10.007  105.146   10.149 5.637657 14.25293 
1 1 1   -3  -25   30 o   80.501   7.3410   76.395   13.399   70.859   18.524   82.471   19.404   76.250   10.908   82.529   10.493 -6.279732 15.13521 
1 1 1   -3  -25   31 o   53.138   13.686   36.474   16.773   36.474   16.773   0.0000   0.0000   53.138   13.686  ?   ?  0.000000 13.68613 
1 1 1   -3  -25   32 o   54.196   9.3284   36.155   11.172   37.547   16.320   34.928   15.325   53.640   13.330   51.866   12.934 1.774002 18.57354 
1 1 1   -3  -25   33 o   95.172   10.040  111.782   21.576   0.0000   0.0000  111.782   21.576  ?   ?    95.172   10.040 0.000000 10.04015 
1 1 1   -3  -25   34 o  108.043   9.7710  144.763   23.940   0.0000   0.0000  144.763   23.940  ?   ?   108.043   9.7710 0.000000 9.770987 
1 1 1   -3  -25   35 o   41.397   12.791   23.122   13.361   0.0000   0.0000   23.122   13.361  ?   ?    41.397   12.791 0.000000 12.79097 
1 1 1   -3  -25   36 o   31.179   10.733   12.112   9.2870   11.405   14.074   12.657   12.360   32.577   12.829   32.682   12.235 -0.1041374 17.72777 
1 1 1   -3  -25   37 o   27.678   10.527   8.4001   9.2329  -5.3601   13.509   20.463   12.648   23.647   10.872   38.264   12.519 -14.61676 16.58061 
1 1 1   -3  -25   38 o   76.709   7.6866   73.589   13.335   90.052   19.277   58.483   18.466   82.162   10.472   63.546   13.111 18.61605 16.78041 
1 1 1   -3  -25   39 o   43.752   10.776   26.717   10.736   25.472   16.078   27.720   14.424   40.533   14.113   42.680   13.307 -2.146763 19.39710 
1 1 1   -3  -25   40 o   35.934   13.642   19.807   15.490   19.807   15.490   0.0000   0.0000   35.934   13.642  ?   ?  0.000000 13.64250 
1 1 1   -3  -25   41 o   20.190   9.7076 -12.1012   13.158 -12.1012   13.158   0.0000   0.0000   20.190   9.7076  ?   ?  0.000000 9.707585 
1 1 1   -3  -24    1 o  573.039   19.593  3804.43  257.012   0.0000   0.0000  3804.43  257.012  ?   ?   573.039   19.593 0.000000 19.59338 
1 1 1   -3  -24    2 o  342.694   13.007  1353.85  102.001   0.0000   0.0000  1353.85  102.001  ?   ?   342.694   13.007 0.000000 13.00732 
1 1 1   -3  -24    3 o   80.584   6.1315   74.936   11.242   76.022   16.511   73.997   15.349   80.849   9.0645   79.821   8.5196 1.028465 12.43980 
1 1 1   -3  -24    4 o  283.065   8.1932  920.863   53.110  876.920   75.774  963.297   74.462  275.795   12.014  289.183   11.254 -13.38757 16.46126 
1 1 1   -3  -24    5 o   83.917   6.1667   81.240   11.780   84.570   17.204   78.301   16.164   85.337   8.9262   82.103   8.7213 3.233665 12.47951 
1 1 1   -3  -24    6 o  161.578   9.2990  301.020   34.299  301.020   34.299   0.0000   0.0000  161.578   9.2990  ?   ?  0.000000 9.298969 
1 1 1   -3  -24    7 o  138.391   6.2507  220.249   19.779  212.727   28.461  227.274   27.508  135.737   9.2009  140.384   8.5886 -4.647537 12.58651 
1 1 1   -3  -24    8 o  188.938   6.7911  410.356   29.366  361.193   41.996  457.398   41.080  176.880   10.403  199.278   9.0157 -22.39809 13.76593 
1 1 1   -3  -24   10 o  194.214   9.8304  435.155   43.625  435.155   43.625   0.0000   0.0000  194.214   9.8304  ?   ?  0.000000 9.830447 
1 1 1   -3  -24   11 o  251.069   7.6695  725.101   44.091  738.072   62.858  712.538   61.862  252.858   10.869  248.434   10.889 4.423706 15.38511 
1 1 1   -3  -24   12 o  246.609   7.6249  699.723   43.054  652.674   61.261  745.643   60.522  237.626   11.278  254.173   10.409 -16.54759 15.34727 
1 1 1   -3  -24   13 o  322.654   8.9016  1199.22   65.779  1226.10   93.454  1172.83   92.604  325.461   12.549  318.260   12.718 7.201233 17.86702 
1 1 1   -3  -24   14 o  293.593   11.891  997.770   79.868   0.0000   0.0000  997.770   79.868  ?   ?   293.593   11.891 0.000000 11.89129 
1 1 1   -3  -24   15 o  214.958   10.111  534.256   49.685   0.0000   0.0000  534.256   49.685  ?   ?   214.958   10.111 0.000000 10.11083 
1 1 1   -3  -24   16 o  278.291   8.1423  892.544   51.889  967.091   73.707  819.295   73.062  289.015   11.146  265.758   12.024 23.25638 16.39490 
1 1 1   -3  -24   17 o  305.073   8.6129  1073.62   60.175  1101.89   85.367  1045.70   84.836  308.114   12.110  300.065   12.359 8.049042 17.30306 
1 1 1   -3  -24   18 f  121.043   6.2095  168.920   17.173  163.698   24.547  173.926   24.033  118.754   9.0859  122.504   8.6126 -3.750053 12.51918 
1 1 1   -3  -24   19 o  117.464   6.1933  159.160   16.618  154.885   23.750  163.261   23.262  115.454   9.0455  118.626   8.6124 -3.171844 12.48983 
1 1 1   -3  -24   20 o  227.938   7.3614  599.489   38.415  593.807   54.501  605.099   54.156  226.070   10.545  228.263   10.376 -2.192429 14.79442 
1 1 1   -3  -24   21 o   77.719   9.4219   70.929   16.444   70.929   16.444   0.0000   0.0000   77.719   9.4219  ?   ?  0.000000 9.421865 
1 1 1   -3  -24   22 f  100.422   8.7193  117.543   19.874  117.543   19.874   0.0000   0.0000  100.422   8.7193  ?   ?  0.000000 8.719254 
1 1 1   -3  -24   23 o  156.625   6.4970  283.278   23.277  264.903   33.079  301.304   32.762  150.781   9.6199  161.026   8.9099 -10.24431 13.11214 
1 1 1   -3  -24   24 o   54.544   8.3762   35.222   10.139   34.548   13.239   36.178   15.769   53.459   11.163   54.471   12.840 -1.011971 17.01396 
1 1 1   -3  -24   25 o  197.525   10.006  455.513   45.161   0.0000   0.0000  455.513   45.161  ?   ?   197.525   10.006 0.000000 10.00589 
1 1 1   -3  -24   26 o   90.943   10.199   97.700   20.897   0.0000   0.0000   97.700   20.897  ?   ?    90.943   10.199 0.000000 10.19885 
1 1 1   -3  -24   27 o  108.272   6.6232  136.041   16.361  121.523   22.312  152.924   24.061  101.579   9.6992  114.171   9.2730 -12.59201 13.41874 
1 1 1   -3  -24   28 o   85.077   7.1722   84.505   13.858   62.982   20.817  101.634   18.571   71.728   13.144   92.952   8.8208 -21.22388 15.82953 
1 1 1   -3  -24   29 o  139.308   6.8266  225.742   21.735  239.176   31.115  212.941   30.373  142.408   9.5868  134.193   9.9441 8.215912 13.81272 
1 1 1   -3  -24   30 o  173.938   10.084  359.273   40.036  359.273   40.036   0.0000   0.0000  173.938   10.084  ?   ?  0.000000 10.08386 
1 1 1   -3  -24   31 o   41.566   10.306   21.417   9.7717   18.910   13.364   24.296   14.325   39.635   12.862   44.104   13.167 -4.469074 18.40625 
1 1 1   -3  -24   32 o  155.317   9.9670  290.960   35.301  290.960   35.301   0.0000   0.0000  155.317   9.9670  ?   ?  0.000000 9.966958 
1 1 1   -3  -24   33 o  124.548   6.7974  183.078   19.334  208.493   27.692  158.907   27.006  131.359   9.2553  113.783   10.471 17.57556 13.97497 
1 1 1   -3  -24   34 o  128.197   6.7942  194.919   19.896  210.720   28.505  179.909   27.783  131.210   9.5420  120.707   10.134 10.50272 13.91918 
1 1 1   -3  -24   35 o   51.004   12.476   34.746   14.465   0.0000   0.0000   34.746   14.465  ?   ?    51.004   12.476 0.000000 12.47587 
1 1 1   -3  -24   36 o   33.473   12.604   12.901   13.159   0.0000   0.0000   12.901   13.159  ?   ?    33.473   12.604 0.000000 12.60437 
1 1 1   -3  -24   37 o   29.669   10.803   10.378   9.5218   4.8420   14.194   14.908   12.839   28.881   12.276   34.357   12.539 -5.475945 17.54842 
1 1 1   -3  -24   38 o   27.289   10.522   7.9265   9.3083   11.210   13.461   4.9176   12.886   31.649   12.521   27.688   11.730 3.960546 17.15718 
1 1 1   -3  -24   39 o   33.117   11.143   14.810   10.003   8.2220   15.027   20.053   13.405   30.376   12.757   37.410   12.894 -7.034027 18.13827 
1 1 1   -3  -24   40 o   48.372   10.276   32.138   11.043   26.057   16.413   37.167   14.928   40.615   14.251   49.674   12.971 -9.058464 19.27028 
1 1 1   -3  -24   41 o   22.914   10.305  -0.4778   11.332  -0.4778   11.332   0.0000   0.0000   22.914   10.305  ?   ?  0.000000 10.30519 
1 1 1   -3  -24   42 o   20.387   9.7242  -9.7441   12.636  -9.7441   12.636   0.0000   0.0000   20.387   9.7242  ?   ?  0.000000 9.724200 
1 1 1   -3  -23    1 o  128.914   6.3247  191.088   18.634  202.613   28.107  182.049   24.891  132.521   9.3110  125.638   8.6957 6.883118 12.74007 
1 1 1   -3  -23    2 o  387.021   14.189  1725.74  125.674   0.0000   0.0000  1725.74  125.674  ?   ?   387.021   14.189 0.000000 14.18886 
1 1 1   -3  -23    3 o  261.185   10.963  785.138   65.493   0.0000   0.0000  785.138   65.493  ?   ?   261.185   10.963 0.000000 10.96265 
1 1 1   -3  -23    4 o  382.694   9.9895  1683.27   87.564  1676.69  124.508  1689.71  123.170  381.407   14.265  382.918   14.055 -1.511383 20.02606 
1 1 1   -3  -23    5 o  459.056   16.374  2432.55  172.035  2432.55  172.035   0.0000   0.0000  459.056   16.374  ?   ?  0.000000 16.37374 
1 1 1   -3  -23    6 o  108.966   6.0152  136.626   14.968  108.591   21.512  162.934   20.839   96.729   9.8378  118.897   7.6866 -22.16832 12.48468 
1 1 1   -3  -23    7 o  418.282   10.700  2012.49  102.520  1954.68  145.505  2069.48  144.470  411.440   15.454  423.474   14.905 -12.03323 21.47062 
1 1 1   -3  -23    8 o  714.667   24.031  5953.20  393.142   0.0000   0.0000  5953.20  393.142  ?   ?   714.667   24.031 0.000000 24.03062 
1 1 1   -3  -23    9 o  299.342   8.4838  1030.12   58.159  1035.94   82.688  1024.42   81.818  299.739   12.058  298.073   11.998 1.665375 17.01059 
1 1 1   -3  -23   10 o  257.808   11.120  766.349   65.563  766.349   65.563   0.0000   0.0000  257.808   11.120  ?   ?  0.000000 11.11953 
1 1 1   -3  -23   11 o  376.161   14.100  1635.88  121.373  1635.88  121.373   0.0000   0.0000  376.161   14.100  ?   ?  0.000000 14.09995 
1 1 1   -3  -23   12 o  227.196   7.2904  593.536   37.922  584.681   53.951  602.183   53.314  225.112   10.483  228.502   10.204 -3.390564 14.62906 
1 1 1   -3  -23   13 o  122.180   6.2048  171.842   17.322  189.127   24.869  155.553   24.142  127.963   8.5262  115.919   9.1592 12.04349 12.51346 
1 1 1   -3  -23   14 o  280.526   8.1712  905.766   52.492  845.261   74.406  965.718   74.065  270.324   12.037  289.151   11.195 -18.82733 16.43799 
1 1 1   -3  -23   15 o  177.795   9.4023  365.097   38.186   0.0000   0.0000  365.097   38.186  ?   ?   177.795   9.4023 0.000000 9.402267 
1 1 1   -3  -23   16 o  298.126   12.021  1029.35   81.987   0.0000   0.0000  1029.35   81.987  ?   ?   298.126   12.021 0.000000 12.02086 
1 1 1   -3  -23   17 o  190.314   6.8274  416.976   29.738  407.177   42.297  426.555   41.820  187.613   9.8691  192.097   9.5262 -4.483368 13.71670 
1 1 1   -3  -23   18 o  168.213   9.4090  327.435   36.138  327.435   36.138   0.0000   0.0000  168.213   9.4090  ?   ?  0.000000 9.409000 
1 1 1   -3  -23   19 o  235.880   7.4567  641.268   40.271  695.578   57.291  588.224   56.619  245.095   10.219  225.169   11.002 19.92641 15.01560 
1 1 1   -3  -23   20 o  235.940   7.4796  641.984   40.404  640.059   57.303  643.888   56.979  234.847   10.672  235.575   10.578 -0.7282104 15.02574 
1 1 1   -3  -23   21 o   84.899   6.3285   83.409   12.228   94.866   17.541   72.578   17.056   90.240   8.5826   78.627   9.6657 11.61222 12.92620 
1 1 1   -3  -23   22 o  178.248   9.4992  368.907   38.676  368.907   38.676   0.0000   0.0000  178.248   9.4992  ?   ?  0.000000 9.499167 
1 1 1   -3  -23   23 o  313.753   12.598  1152.25   90.427  1152.25   90.427   0.0000   0.0000  313.753   12.598  ?   ?  0.000000 12.59778 
1 1 1   -3  -23   24 o  179.503   6.7069  372.078   27.550  380.508   39.283  363.917   38.649  180.860   9.5081  176.846   9.5689 4.014236 13.48949 
1 1 1   -3  -23   25 o  136.527   6.5632  215.473   20.481  191.648   28.315  241.620   29.662  128.079   9.7161  144.067   9.0267 -15.98802 13.26213 
1 1 1   -3  -23   26 o  245.889   11.086  708.037   62.330   0.0000   0.0000  708.037   62.330  ?   ?   245.889   11.086 0.000000 11.08609 
1 1 1   -3  -23   27 o   66.730   11.761   53.741   17.334   0.0000   0.0000   53.741   17.334  ?   ?    66.730   11.761 0.000000 11.76077 
1 1 1   -3  -23   28 o  175.629   6.7519  357.307   27.134  334.968   38.006  380.529   38.751  169.040   9.8503  180.378   9.4038 -11.33778 13.61835 
1 1 1   -3  -23   29 o  126.731   9.1302  188.598   26.348  188.598   26.348   0.0000   0.0000  126.731   9.1302  ?   ?  0.000000 9.130246 
1 1 1   -3  -23   30 o   71.881   8.0521   60.997   13.041   53.563   18.990   67.632   17.940   65.796   13.051   74.937   10.750 -9.140968 16.90850 
1 1 1   -3  -23   31 o  118.177   6.8507  163.145   18.480  171.132   26.605  155.698   25.688  119.908   9.7633  114.279   9.9032 5.629059 13.90664 
1 1 1   -3  -23   32 o   40.980   13.284   20.441   14.259   0.0000   0.0000   20.441   14.259  ?   ?    40.980   13.284 0.000000 13.28427 
1 1 1   -3  -23   33 o  143.993   9.5728  249.740   31.420  249.740   31.420   0.0000   0.0000  143.993   9.5728  ?   ?  0.000000 9.572776 
1 1 1   -3  -23   34 o   48.370   9.3112   29.054   9.9501   28.689   13.799   29.449   14.360   46.956   12.571   47.481   12.873 -0.5257683 17.99231 
1 1 1   -3  -23   35 o   82.596   6.8734   81.379   12.897   76.855   18.638   85.535   17.864   78.168   10.680   83.243   9.5330 -5.075287 14.31566 
1 1 1   -3  -23   36 o   30.089   11.473   9.3196   10.985   0.0000   0.0000   9.3196   10.985  ?   ?    30.089   11.473 0.000000 11.47338 
1 1 1   -3  -23   38 o  104.399   7.1244  132.922   16.949  118.914   24.442  145.896   23.522   94.321   11.544  106.716   9.7217 -12.39520 15.09243 
1 1 1   -3  -23   39 o   23.754   10.017   3.0048   9.3259   10.361   14.113  -2.6973   12.425   31.334   12.675   23.631   10.694 7.702492 16.58395 
1 1 1   -3  -23   40 o   52.507   9.6740   36.635   11.216   12.491   16.828   55.931   15.044   33.163   13.678   64.332   10.567 -31.16857 17.28426 
1 1 1   -3  -23   41 o   18.998   8.7307  -3.7849   8.6998  -0.0000   13.397  -6.5449   11.440   24.947   11.213   20.730   9.6919 4.216909 14.82138 
1 1 1   -3  -23   42 o   30.954   12.157   12.993   12.608   12.993   12.608   0.0000   0.0000   30.954   12.157  ?   ?  0.000000 12.15683 
1 1 1   -3  -23   43 o   43.691   14.392   33.390   16.704   33.390   16.704   0.0000   0.0000   43.691   14.392  ?   ?  0.000000 14.39204 
1 1 1   -3  -22    1 o  547.357   13.279  3442.79  166.628  3306.03  236.421  3577.78  234.880  535.281   19.298  557.034   18.419 -21.75299 26.67723 
1 1 1   -3  -22    2 o  200.544   6.8980  461.851   31.665  453.594   45.357  469.703   44.228  198.534   9.9979  202.070   9.5748 -3.535919 13.84326 
1 1 1   -3  -22    3 o   97.069   6.0816  108.484   13.465  117.946   19.442   99.762   18.667  101.031   8.4722   92.815   8.8814 8.216202 12.27422 
1 1 1   -3  -22    5 o  251.204   7.6799  724.687   44.175  667.993   62.942  779.720   62.013  240.879   11.431  260.377   10.410 -19.49773 15.46092 
1 1 1   -3  -22    6 o  216.662   7.1544  539.133   35.486  528.370   50.605  549.547   49.776  214.252   10.334  218.545   9.9614 -4.292770 14.35306 
1 1 1   -3  -22    7 o  518.977   17.998  3109.86  213.799   0.0000   0.0000  3109.86  213.799  ?   ?   518.977   17.998 0.000000 17.99763 
1 1 1   -3  -22    8 o  144.615   6.3550  240.380   21.017  246.672   30.055  234.359   29.401  146.299   9.0049  142.584   9.0413 3.715408 12.76066 
1 1 1   -3  -22    9 o  412.619   10.581  1957.85  100.002  1937.47  141.883  1977.96  140.968  409.770   15.130  414.081   14.875 -4.311157 21.21715 
1 1 1   -3  -22   10 o   99.492   6.2633  114.026   14.213   92.791   20.300  134.445   19.906   89.292   10.094  107.908   8.1064 -18.61568 12.94590 
1 1 1   -3  -22   11 o  154.775   9.2434  276.240   32.647  276.240   32.647   0.0000   0.0000  154.775   9.2434  ?   ?  0.000000 9.243401 
1 1 1   -3  -22   12 o  546.500   18.971  3467.90  237.309  3467.90  237.309   0.0000   0.0000  546.500   18.971  ?   ?  0.000000 18.97072 
1 1 1   -3  -22   13 o  287.306   8.2968  949.347   54.588  885.247   77.387  1012.83   77.013  276.875   12.222  296.335   11.358 -19.46066 16.68489 
1 1 1   -3  -22   14 o  282.405   8.2126  917.489   53.112  894.301   75.324  940.415   74.900  278.263   11.835  285.424   11.470 -7.161224 16.48146 
1 1 1   -3  -22   15 o  451.586   11.397  2353.20  117.891  2180.27  166.922  2525.31  166.524  432.947   16.850  466.474   15.594 -33.52704 22.95890 
1 1 1   -3  -22   16 o  232.441   10.474  624.087   55.668   0.0000   0.0000  624.087   55.668  ?   ?   232.441   10.474 0.000000 10.47403 
1 1 1   -3  -22   17 o  182.158   9.5015  383.368   39.540   0.0000   0.0000  383.368   39.540  ?   ?   182.158   9.5015 0.000000 9.501460 
1 1 1   -3  -22   18 o  282.626   8.2134  920.345   53.159  922.668   75.438  918.053   74.921  282.237   11.685  281.542   11.633 0.6949158 16.48824 
1 1 1   -3  -22   19 o  204.853   7.0201  483.268   32.919  494.845   46.723  471.857   46.387  206.826   9.8830  201.921   10.053 4.904373 14.09719 
1 1 1   -3  -22   20 f  226.029   7.3217  588.705   37.888  610.471   53.759  567.223   53.407  229.600   10.239  221.229   10.561 8.371384 14.70995 
1 1 1   -3  -22   21 o  114.409   6.1645  150.981   16.108  182.226   23.306  122.404   22.289  125.451   8.1480  102.475   9.5998 22.97601 12.59150 
1 1 1   -3  -22   22 o  122.604   6.1657  173.389   17.274  190.334   24.400  156.362   24.459  128.146   8.3513  115.934   9.2803 12.21199 12.48468 
1 1 1   -3  -22   23 o   69.362   9.8169   56.808   15.174   56.808   15.174   0.0000   0.0000   69.362   9.8169  ?   ?  0.000000 9.816903 
1 1 1   -3  -22   24 o  153.321   9.0934  273.113   31.818  273.113   31.818   0.0000   0.0000  153.321   9.0934  ?   ?  0.000000 9.093413 
1 1 1   -3  -22   25 o  167.134   6.5933  322.542   25.212  339.932   35.810  305.449   35.503  171.012   9.1678  161.970   9.6048 9.042557 13.27783 
1 1 1   -3  -22   26 o  153.410   6.6042  271.965   23.171  244.364   31.942  302.625   33.665  144.715   9.6839  161.258   9.1441 -16.54301 13.31890 
1 1 1   -3  -22   27 o   44.907   13.442   24.113   14.914   0.0000   0.0000   24.113   14.914  ?   ?    44.907   13.442 0.000000 13.44161 
1 1 1   -3  -22   28 o  178.364   9.9274  372.361   40.432   0.0000   0.0000  372.361   40.432  ?   ?   178.364   9.9274 0.000000 9.927414 
1 1 1   -3  -22   29 o  172.450   6.7920  344.602   26.798  311.359   37.136  380.722   38.710  162.875   9.9941  180.402   9.3925 -17.52736 13.71496 
1 1 1   -3  -22   30 o   64.092   7.3638   48.307   10.623   49.249   13.538   46.797   17.137   64.206   9.4827   61.704   12.543 2.501823 15.72425 
1 1 1   -3  -22   31 o  129.660   9.6708  198.957   28.538   0.0000   0.0000  198.957   28.538  ?   ?   129.660   9.6708 0.000000 9.670848 
1 1 1   -3  -22   32 o  172.628   6.9836  348.123   27.580  353.419   39.286  342.976   38.728  172.262   9.9912  169.684   10.000 2.577545 14.13612 
1 1 1   -3  -22   33 o   91.199   7.2684   98.166   15.070  109.177   21.740   87.982   20.909   94.963   10.143   84.739   11.025 10.22373 14.98106 
1 1 1   -3  -22   34 o   37.311   13.718   15.326   15.410   15.326   15.410   0.0000   0.0000   37.311   13.718  ?   ?  0.000000 13.71780 
1 1 1   -3  -22   35 o   44.928   10.646   25.729   10.796   40.300   15.860   13.146   14.738   55.499   12.736   35.216   13.322 20.28271 18.43022 
1 1 1   -3  -22   36 o   29.021   10.801   8.8357   9.6044   1.6770   14.330   14.674   12.941   28.204   12.168   35.164   12.623 -6.959888 17.53269 
1 1 1   -3  -22   37 o   92.702   9.6995  107.733   20.308   0.0000   0.0000  107.733   20.308  ?   ?    92.702   9.6995 0.000000 9.699493 
1 1 1   -3  -22   38 o  121.814   9.9940  189.019   27.663   0.0000   0.0000  189.019   27.663  ?   ?   121.814   9.9940 0.000000 9.993998 
1 1 1   -3  -22   39 o   29.791   10.888   10.653   9.6848   18.214   14.717   4.8770   12.863   36.749   13.423   27.776   11.741 8.973652 17.83341 
1 1 1   -3  -22   40 o   19.885   8.7059  -0.1882   7.5629 -10.0428   13.298   4.5234   9.1948   21.716   10.245   24.621   10.128 -2.905096 14.40616 
1 1 1   -3  -22   41 o   36.967   11.054   19.240   10.089   27.943   15.245   12.459   13.458   42.561   13.731   31.813   12.540 10.74873 18.59551 
1 1 1   -3  -22   42 o   68.868   8.3173   61.688   12.865   75.097   18.861   50.021   17.594   72.044   11.830   56.311   13.750 15.73345 18.13911 
1 1 1   -3  -22   43 o   32.826   13.087   15.528   14.816   15.528   14.816   0.0000   0.0000   32.826   13.087  ?   ?  0.000000 13.08733 
1 1 1   -3  -21    1 o  373.609   9.8454  1602.86   84.251  1434.16  119.765  1768.14  118.541  352.961   14.835  392.136   13.205 -39.17520 19.86072 
1 1 1   -3  -21    2 o  564.745   13.664  3663.85  176.898  3354.76  250.809  3969.82  249.540  539.298   20.323  587.013   18.567 -47.71515 27.52751 
1 1 1   -3  -21    3 o  296.819   11.988  1013.26   81.401  1013.26   81.401   0.0000   0.0000  296.819   11.988  ?   ?  0.000000 11.98756 
1 1 1   -3  -21    4 o  481.372   11.912  2660.79  131.447  2626.91  186.507  2694.23  185.287  477.546   17.064  483.679   16.736 -6.132935 23.90107 
1 1 1   -3  -21    5 o  199.798   9.7070  459.209   44.327   0.0000   0.0000  459.209   44.327  ?   ?   199.798   9.7070 0.000000 9.706989 
1 1 1   -3  -21    6 o  288.686   11.680  958.640   77.142   0.0000   0.0000  958.640   77.142  ?   ?   288.686   11.680 0.000000 11.68047 
1 1 1   -3  -21    7 o  314.264   8.7472  1134.20   62.956  1073.42   89.423  1193.93   88.649  305.381   12.802  322.172   12.024 -16.79050 17.56318 
1 1 1   -3  -21    8 o  760.530   17.811  6663.95  310.525  6353.93  439.560  6972.81  438.738  740.066   25.949  775.742   24.703 -35.67639 35.82695 
1 1 1   -3  -21    9 o  337.010   9.1385  1304.73   70.537  1299.20  100.093  1310.18   99.418  335.911   13.023  337.345   12.879 -1.434357 18.31580 
1 1 1   -3  -21   10 o  303.064   8.5557  1055.16   59.382  962.834   84.155  1146.72   83.803  289.081   12.730  315.658   11.601 -26.57724 17.22289 
1 1 1   -3  -21   11 o   76.007   6.6015   66.782   11.389   55.415   16.215   77.848   15.999   68.639   10.650   81.888   8.6533 -13.24842 13.72210 
1 1 1   -3  -21   12 o  246.721   10.861  701.234   61.279  701.234   61.279   0.0000   0.0000  246.721   10.861  ?   ?  0.000000 10.86103 
1 1 1   -3  -21   13 o  400.473   14.723  1852.77  134.938  1852.77  134.938   0.0000   0.0000  400.473   14.723  ?   ?  0.000000 14.72314 
1 1 1   -3  -21   14 f  266.858   7.9328  818.755   48.476  871.485   68.882  767.014   68.233  274.953   10.950  257.830   11.574 17.12250 15.93277 
1 1 1   -3  -21   15 o  242.961   7.5777  678.801   42.154  650.999   59.743  706.366   59.487  237.500   11.003  247.486   10.509 -9.986526 15.21529 
1 1 1   -3  -21   16 o  280.222   8.1835  903.532   52.514  826.450   74.357  980.237   74.175  267.361   12.164  291.419   11.123 -24.05832 16.48292 
1 1 1   -3  -21   17 o  185.342   9.5925  396.623   40.618   0.0000   0.0000  396.623   40.618  ?   ?   185.342   9.5925 0.000000 9.592464 
1 1 1   -3  -21   18 o  326.169   12.737  1232.53   95.057   0.0000   0.0000  1232.53   95.057  ?   ?   326.169   12.737 0.000000 12.73728 
1 1 1   -3  -21   19 o  225.232   7.3097  584.056   37.692  600.043   53.472  568.266   53.140  227.811   10.265  221.642   10.488 6.168839 14.67578 
1 1 1   -3  -21   20 o   29.573   8.7763   10.209   6.3790   14.028   10.123   7.6939   8.2153   35.155   11.174   28.070   10.059 7.085159 15.03467 
1 1 1   -3  -21   21 o  371.985   9.8537  1599.34   83.954  1479.67  118.689  1719.18  118.769  356.030   14.573  384.292   13.503 -28.26172 19.86674 
1 1 1   -3  -21   22 o  112.268   6.2289  145.419   15.968  170.443   22.796  121.309   22.375  121.296   8.2471  101.998   9.6853 19.29775 12.72086 
1 1 1   -3  -21   23 o  125.026   6.1965  180.303   17.705  195.851   25.460  165.742   24.637  129.954   8.5943  119.419   9.0674 10.53527 12.49314 
1 1 1   -3  -21   24 o  249.454   10.986  724.291   62.669  724.291   62.669   0.0000   0.0000  249.454   10.986  ?   ?  0.000000 10.98576 
1 1 1   -3  -21   25 o   85.154   9.2349   84.941   17.739   84.941   17.739   0.0000   0.0000   85.154   9.2349  ?   ?  0.000000 9.234853 
1 1 1   -3  -21   26 o  112.509   6.2291  146.286   16.003  138.581   22.739  153.848   22.526  108.966   9.1886  114.971   8.6093 -6.004684 12.59169 
1 1 1   -3  -21   27 o  205.432   7.1362  487.953   33.556  441.103   46.871  537.216   48.063  194.301   10.563  214.760   9.7881 -20.45943 14.40049 
1 1 1   -3  -21   28 o   36.999   11.732   15.837   11.167   15.837   11.167   0.0000   0.0000   36.999   11.732  ?   ?  0.000000 11.73242 
1 1 1   -3  -21   29 o   51.205   13.296   32.183   15.744   0.0000   0.0000   32.183   15.744  ?   ?    51.205   13.296 0.000000 13.29619 
1 1 1   -3  -21   30 o  127.717   9.5970  191.636   27.893   0.0000   0.0000  191.636   27.893  ?   ?   127.717   9.5970 0.000000 9.596977 
1 1 1   -3  -21   31 o   90.945   6.7994   96.434   14.073   91.211   18.967  102.833   20.992   87.700   9.5903   93.049   9.9978 -5.348717 13.85387 
1 1 1   -3  -21   32 o  117.076   6.8525  159.930   18.311  160.551   26.249  159.341   25.556  116.184   9.9509  115.841   9.7129 0.3430557 13.90539 
1 1 1   -3  -21   33 o  151.243   6.7453  267.329   23.328  268.052   33.694  266.664   32.330  149.827   9.8648  149.671   9.4711 0.1560364 13.67540 
1 1 1   -3  -21   34 o  129.079   6.8976  195.853   20.336  235.338   29.164  158.482   28.373  140.254   9.1199  113.885   11.005 26.36961 14.29241 
1 1 1   -3  -21   35 o   81.524   11.321   82.988   20.588   82.988   20.588   0.0000   0.0000   81.524   11.321  ?   ?  0.000000 11.32139 
1 1 1   -3  -21   36 o  130.754   6.9292  202.961   20.696  202.328   29.701  203.559   28.854  128.021   10.205  128.721   9.8531 -0.6993256 14.18507 
1 1 1   -3  -21   37 o   88.145   7.0663   93.181   14.159   88.441   21.335   96.913   18.929   82.945   11.531   88.380   9.4911 -5.434746 14.93503 
1 1 1   -3  -21   38 o   45.852   13.184   29.124   14.596   0.0000   0.0000   29.124   14.596  ?   ?    45.852   13.184 0.000000 13.18405 
1 1 1   -3  -21   39 f   40.016   13.040   22.297   13.729   0.0000   0.0000   22.297   13.729  ?   ?    40.016   13.040 0.000000 13.03958 
1 1 1   -3  -21   40 o   62.793   8.2500   49.700   11.589   65.763   18.023   38.376   15.132   69.409   11.745   51.835   12.809 17.57446 17.37885 
1 1 1   -3  -21   41 o   32.082   10.961   13.670   9.6822   14.253   14.549   13.207   12.972   33.593   13.098   32.468   12.446 1.124870 18.06854 
1 1 1   -3  -21   42 o   24.989   10.236   5.4844   9.3416   30.986   14.206 -13.9424   12.399   44.981   13.029   19.373   9.3424 25.60780 16.03238 
1 1 1   -3  -21   43 o   16.086   7.7041  -8.8733   8.1063 -17.2666   12.543  -2.8530   10.623   18.469   9.0182   21.256   9.7230 -2.786535 13.26141 
1 1 1   -3  -21   44 o   31.308   12.875   12.744   14.853   12.744   14.853   0.0000   0.0000   31.308   12.875  ?   ?  0.000000 12.87465 
1 1 1   -3  -20    1 f  427.301   15.426  2100.47  150.855  2100.47  150.855   0.0000   0.0000  427.301   15.426  ?   ?  0.000000 15.42552 
1 1 1   -3  -20    2 o  555.266   19.090  3551.06  242.633  3551.06  242.633   0.0000   0.0000  555.266   19.090  ?   ?  0.000000 19.08956 
1 1 1   -3  -20    3 f  502.970   12.362  2904.24  142.535  2761.25  202.109  3045.72  201.044  489.673   18.035  514.432   17.071 -24.75928 24.83342 
1 1 1   -3  -20    4 o  382.714   10.024  1681.80   87.871  1454.68  124.662  1906.06  123.878  355.477   15.334  407.194   13.289 -51.71671 20.29057 
1 1 1   -3  -20    5 o  922.225   30.272  9856.91  639.129   0.0000   0.0000  9856.91  639.129  ?   ?   922.225   30.272 0.000000 30.27201 
1 1 1   -3  -20    6 o  135.698   8.6629  212.107   26.808   0.0000   0.0000  212.107   26.808  ?   ?   135.698   8.6629 0.000000 8.662896 
1 1 1   -3  -20    7 o  675.004   22.628  5261.16  349.656   0.0000   0.0000  5261.16  349.656  ?   ?   675.004   22.628 0.000000 22.62820 
1 1 1   -3  -20    8 o  367.816   9.7251  1553.73   81.930  1476.41  116.208  1630.15  115.529  358.142   14.182  376.435   13.409 -18.29272 19.51750 
1 1 1   -3  -20    9 o  390.672   10.178  1753.20   91.075  1512.89  129.002  1992.02  128.599  362.343   15.567  416.120   13.499 -53.77722 20.60425 
1 1 1   -3  -20   10 o  424.376   10.818  2069.46  105.155  1916.46  148.913  2221.63  148.510  407.766   15.961  439.246   14.770 -31.48016 21.74618 
1 1 1   -3  -20   11 o  197.226   6.9299  446.791   31.284  415.813   44.408  477.311   44.078  190.013   10.232  203.682   9.4658 -13.66879 13.93932 
1 1 1   -3  -20   12 o  408.284   10.504  1916.31   98.233  1870.38  139.139  1961.95  138.708  402.729   15.098  412.548   14.690 -9.819214 21.06490 
1 1 1   -3  -20   13 o  304.771   12.181  1070.17   84.937  1070.17   84.937   0.0000   0.0000  304.771   12.181  ?   ?  0.000000 12.18148 
1 1 1   -3  -20   14 o  412.214   15.052  1962.67  141.999  1962.67  141.999   0.0000   0.0000  412.214   15.052  ?   ?  0.000000 15.05193 
1 1 1   -3  -20   15 f  427.744   10.885  2106.68  106.650  2224.93  151.061  1989.16  150.592  438.703   15.043  414.577   15.875 24.12607 21.86976 
1 1 1   -3  -20   16 o   87.906   6.3784   89.176   12.766   73.007   18.063  105.312   18.045   79.005   10.212   95.366   8.3379 -16.36161 13.18368 
1 1 1   -3  -20   17 o  345.943   9.3324  1377.96   73.943  1396.55  104.752  1359.49  104.392  347.499   13.173  342.820   13.308 4.679443 18.72575 
1 1 1   -3  -20   18 o  244.422   10.785  690.044   60.283   0.0000   0.0000  690.044   60.283  ?   ?   244.422   10.785 0.000000 10.78520 
1 1 1   -3  -20   19 o   82.928   8.6873   80.016   16.270   0.0000   0.0000   80.016   16.270  ?   ?    82.928   8.6873 0.000000 8.687328 
1 1 1   -3  -20   20 o   69.715   6.3803   56.314   10.084   46.582   14.074   66.581   14.455   62.768   10.125   75.575   8.4900 -12.80714 13.21387 
1 1 1   -3  -20   21 o  220.201   7.2357  558.430   36.476  597.275   51.701  519.931   51.470  227.269   9.9475  211.879   10.631 15.39027 14.55899 
1 1 1   -3  -20   22 f  250.056   7.6828  720.745   43.989  767.782   62.412  674.313   62.009  257.452   10.597  241.081   11.251 16.37044 15.45606 
1 1 1   -3  -20   23 f   87.128   6.0257   87.714   11.961   91.538   17.025   83.986   16.809   88.680   8.4779   84.862   8.7662 3.818230 12.19515 
1 1 1   -3  -20   24 o  201.778   6.9935  469.572   32.301  497.470   45.796  441.956   45.565  207.118   9.6719  195.058   10.226 12.05971 14.07505 
1 1 1   -3  -20   25 o  163.624   9.3375  310.892   34.879  310.892   34.879   0.0000   0.0000  163.624   9.3375  ?   ?  0.000000 9.337482 
1 1 1   -3  -20   26 o  264.221   11.304  814.399   68.309  814.399   68.309   0.0000   0.0000  264.221   11.304  ?   ?  0.000000 11.30365 
1 1 1   -3  -20   27 o  167.175   9.4391  325.193   36.028  325.193   36.028   0.0000   0.0000  167.175   9.4391  ?   ?  0.000000 9.439138 
1 1 1   -3  -20   28 o   66.393   7.6025   51.612   11.363   49.357   14.966   54.680   17.460   64.297   10.517   67.464   11.714 -3.167397 15.74227 
1 1 1   -3  -20   29 o   72.526   10.270   62.519   16.598   0.0000   0.0000   62.519   16.598  ?   ?    72.526   10.270 0.000000 10.26997 
1 1 1   -3  -20   30 o   58.591   11.380   41.606   14.735   0.0000   0.0000   41.606   14.735  ?   ?    58.591   11.380 0.000000 11.38029 
1 1 1   -3  -20   31 o  127.778   6.4739  189.396   18.902  191.327   25.763  187.146   27.817  127.776   8.8499  126.090   9.6980 1.686226 13.12908 
1 1 1   -3  -20   32 o   74.412   6.9339   64.832   11.692   61.849   15.183   69.180   18.329   72.026   9.4207   75.789   10.859 -3.763199 14.37613 
1 1 1   -3  -20   33 o  231.479   7.6287  626.942   40.426  620.550   56.951  633.435   57.395  227.869   10.934  230.253   10.905 -2.383606 15.44228 
1 1 1   -3  -20   34 o   80.429   7.4856   76.519   13.643   94.102   20.595   62.769   18.213   88.078   10.400   71.253   11.545 16.82564 15.53868 
1 1 1   -3  -20   35 o   58.501   9.2237   41.786   11.961   55.388   17.498   29.859   16.386   66.318   11.949   47.992   14.020 18.32614 18.42105 
1 1 1   -3  -20   36 o  101.138   10.570  126.457   24.145  126.457   24.145   0.0000   0.0000  101.138   10.570  ?   ?  0.000000 10.56978 
1 1 1   -3  -20   37 o   73.675   7.4776   65.357   12.455   62.237   19.044   67.688   16.463   69.083   12.484   73.652   10.009 -4.568665 16.00162 
1 1 1   -3  -20   38 o   84.905   7.4358   87.187   14.327  102.877   20.967   73.444   19.623   90.197   10.326   75.023   11.799 15.17427 15.67917 
1 1 1   -3  -20   39 o   36.750   12.822   17.673   13.274   0.0000   0.0000   17.673   13.274  ?   ?    36.750   12.822 0.000000 12.82157 
1 1 1   -3  -20   40 o   40.945   13.182   23.769   14.055   0.0000   0.0000   23.769   14.055  ?   ?    40.945   13.182 0.000000 13.18158 
1 1 1   -3  -20   41 o   22.969   9.7908   2.0827   9.0724   28.599   13.574 -19.3243   12.197   44.602   12.679   18.093   8.8472 26.50933 15.46034 
1 1 1   -3  -20   42 o   37.093   10.818   19.209   9.7630   8.8122   14.644   27.528   13.099   30.257   12.642   43.224   12.508 -12.96629 17.78441 
1 1 1   -3  -20   43 o   28.162   10.674   9.8063   9.4736   8.5335   14.306   10.800   12.643   29.409   12.405   30.021   12.049 -0.6120453 17.29281 
1 1 1   -3  -20   44 o   63.006   8.6967   52.501   12.227   49.447   17.960   55.139   16.692   55.161   14.139   60.641   12.425 -5.480221 18.82235 
1 1 1   -3  -19    1 o  599.985   20.401  4145.83  280.191  4145.83  280.191   0.0000   0.0000  599.985   20.401  ?   ?  0.000000 20.40077 
1 1 1   -3  -19    2 o  1023.51   33.455 12138.24  783.914 12138.24  783.914   0.0000   0.0000  1023.51   33.455  ?   ?  0.000000 33.45510 
1 1 1   -3  -19    3 o  403.113   10.373  1865.64   95.775  1834.22  135.915  1896.63  134.983  399.358   14.872  406.135   14.521 -6.777100 20.78570 
1 1 1   -3  -19    4 o  213.271   9.9474  522.961   48.500   0.0000   0.0000  522.961   48.500  ?   ?   213.271   9.9474 0.000000 9.947406 
1 1 1   -3  -19    5 o  498.227   12.277  2849.36  140.223  2592.04  198.688  3104.70  197.925  474.434   18.303  519.496   16.641 -45.06281 24.73682 
1 1 1   -3  -19    6 o  166.864   6.5139  319.771   24.870  284.020   35.425  354.514   34.922  157.027   9.8912  175.585   8.7030 -18.55870 13.17491 
1 1 1   -3  -19    7 o  267.360   11.184  821.829   68.399   0.0000   0.0000  821.829   68.399  ?   ?   267.360   11.184 0.000000 11.18448 
1 1 1   -3  -19    8 o  567.547   19.397  3711.74  252.001   0.0000   0.0000  3711.74  252.001  ?   ?   567.547   19.397 0.000000 19.39726 
1 1 1   -3  -19    9 o  436.257   11.028  2186.06  110.200  2198.85  156.181  2173.38  155.513  437.076   15.612  434.531   15.637 2.544342 22.09675 
1 1 1   -3  -19   10 f  574.575   13.827  3793.60  182.132  3741.56  257.856  3845.41  257.292  569.538   19.780  577.455   19.464 -7.916504 27.75017 
1 1 1   -3  -19   11 o  317.178   8.7976  1155.30   63.907  1108.71   90.644  1201.35   90.113  310.383   12.766  323.167   12.185 -12.78424 17.64846 
1 1 1   -3  -19   12 o  648.869   15.383  4844.72  228.823  5133.22  323.855  4557.11  323.354  666.413   21.226  627.534   22.514 38.87915 30.94183 
1 1 1   -3  -19   13 o  302.524   8.5501  1051.32   59.237  969.178   83.890  1133.02   83.658  290.067   12.646  313.781   11.650 -23.71375 17.19461 
1 1 1   -3  -19   14 o  264.558   11.208  805.964   67.818  805.964   67.818   0.0000   0.0000  264.558   11.208  ?   ?  0.000000 11.20757 
1 1 1   -3  -19   15 o  390.720   14.450  1762.04  129.204  1762.04  129.204   0.0000   0.0000  390.720   14.450  ?   ?  0.000000 14.44974 
1 1 1   -3  -19   16 o  329.035   9.0230  1245.08   67.996  1237.96   96.236  1252.17   96.087  327.537   12.842  329.430   12.747 -1.893005 18.09428 
1 1 1   -3  -19   17 o  375.944   9.8871  1626.98   85.136  1762.89  120.574  1491.85  120.228  390.632   13.485  359.054   14.637 31.57761 19.90181 
1 1 1   -3  -19   18 o  449.344   11.339  2328.61  116.712  2081.70  165.001  2575.84  165.110  423.194   17.043  471.441   15.298 -48.24680 22.90129 
1 1 1   -3  -19   19 o  440.524   15.902  2254.94  160.325   0.0000   0.0000  2254.94  160.325  ?   ?   440.524   15.902 0.000000 15.90179 
1 1 1   -3  -19   20 o  155.407   9.1442  279.081   32.433   0.0000   0.0000  279.081   32.433  ?   ?   155.407   9.1442 0.000000 9.144156 
1 1 1   -3  -19   21 o  133.540   6.2238  205.348   19.001  237.712   27.261  174.772   26.497  143.458   8.3252  122.773   9.4882 20.68455 12.62279 
1 1 1   -3  -19   22 o  152.493   6.3779  267.776   22.247  283.343   31.748  252.758   31.183  156.541   8.8834  147.766   9.2519 8.774658 12.82620 
1 1 1   -3  -19   23 f   46.652   7.8317   25.744   8.0792   35.478   11.744   16.998   11.132   54.623   9.7358   38.227   11.650 16.39640 15.18268 
1 1 1   -3  -19   24 o  185.114   6.7692  394.957   28.678  422.652   40.668  367.565   40.445  191.040   9.3141  177.992   9.9518 13.04793 13.63051 
1 1 1   -3  -19   25 o  250.110   7.6906  722.104   44.043  711.647   62.225  732.602   62.347  247.383   11.000  251.051   10.859 -3.667999 15.45663 
1 1 1   -3  -19   26 o  259.042   11.207  781.665   66.395  781.665   66.395   0.0000   0.0000  259.042   11.207  ?   ?  0.000000 11.20720 
1 1 1   -3  -19   27 o  200.445   9.9690  467.418   45.665  467.418   45.665   0.0000   0.0000  200.445   9.9690  ?   ?  0.000000 9.968970 
1 1 1   -3  -19   28 o  150.850   6.4494  262.803   22.252  226.083   31.569  299.062   31.369  139.150   9.9622  160.496   8.5569 -21.34572 13.13265 
1 1 1   -3  -19   29 o   98.786   6.1931  112.957   13.955  114.786   19.543  111.054   19.932   99.125   8.6880   97.415   9.0280 1.710480 12.52944 
1 1 1   -3  -19   30 o  202.069   7.1023  472.760   32.849  424.867   45.860  523.224   47.075  190.390   10.549  211.679   9.7269 -21.28918 14.34867 
1 1 1   -3  -19   31 o   86.022   10.400   87.819   20.093   0.0000   0.0000   87.819   20.093  ?   ?    86.022   10.400 0.000000 10.39983 
1 1 1   -3  -19   32 o  163.061   6.8106  308.700   25.403  285.131   34.671  336.015   37.325  155.653   9.7657  169.060   9.6710 -13.40654 13.74402 
1 1 1   -3  -19   33 o   65.100   7.4750   49.997   10.953   50.032   14.039   49.943   17.512   64.485   9.8050   63.580   12.460 0.9048462 15.85566 
1 1 1   -3  -19   34 o   74.198   8.0788   65.342   13.520   87.196   19.636   45.644   18.643   85.012   10.285   59.916   13.850 25.09624 17.25088 
1 1 1   -3  -19   35 o   56.725   9.5335   39.338   11.958   40.003   17.785   38.790   16.155   55.587   13.974   55.058   13.007 0.5292587 19.09086 
1 1 1   -3  -19   36 o  162.418   6.9774  311.148   25.919  343.929   37.072  279.803   36.251  168.657   9.6282  151.318   10.516 17.33958 14.25777 
1 1 1   -3  -19   37 o   86.666   10.883   94.009   21.146   94.009   21.146   0.0000   0.0000   86.666   10.883  ?   ?  0.000000 10.88283 
1 1 1   -3  -19   38 o  106.475   6.9840  135.475   16.953  143.943   24.490  127.683   23.491  107.481   10.056  101.001   10.289 6.480247 14.38730 
1 1 1   -3  -19   39 o   13.110   6.4494 -13.4369   6.7939  -1.2881   12.360 -18.6969   8.1327   24.767   10.974   13.615   6.7623 11.15122 12.89053 
1 1 1   -3  -19   40 o   54.168   12.732   40.805   15.541   0.0000   0.0000   40.805   15.541  ?   ?    54.168   12.732 0.000000 12.73188 
1 1 1   -3  -19   41 f   21.415   9.8229  -4.8773   10.942   0.0000   0.0000  -4.8773   10.942  ?   ?    21.415   9.8229 0.000000 9.822865 
1 1 1   -3  -19   42 o   37.074   10.877   18.943   9.8445   24.287   14.604   14.492   13.328   40.562   13.461   33.496   12.669 7.066341 18.48489 
1 1 1   -3  -19   43 o   98.955   7.2384  122.341   16.307  137.325   23.531  108.498   22.618  100.736   10.336   87.973   11.490 12.76290 15.45452 
1 1 1   -3  -19   44 o   27.053   10.508   8.5727   9.3363   23.018   14.053  -2.8417   12.492   38.352   13.202   22.974   10.522 15.37740 16.88241 
1 1 1   -3  -18    1 o  295.586   8.3745  1002.82   56.690  987.696   80.646  1017.60   79.705  293.133   12.027  297.566   11.707 -4.433136 16.78379 
1 1 1   -3  -18    2 o  335.647   9.1252  1293.13   70.149  1135.35   99.644  1448.17   98.774  314.179   13.869  355.030   12.154 -40.85129 18.44096 
1 1 1   -3  -18    4 o  648.547   21.839  4845.64  324.230  4845.64  324.230   0.0000   0.0000  648.547   21.839  ?   ?  0.000000 21.83896 
1 1 1   -3  -18    5 o  806.625   18.757  7480.17  346.837  7189.33  490.926  7770.00  490.078  789.035   27.181  820.554   26.086 -31.51807 37.67374 
1 1 1   -3  -18    6 o  657.682   15.560  4968.51  234.594  4855.02  332.140  5081.50  331.393  649.013   22.357  664.085   21.798 -15.07208 31.22471 
1 1 1   -3  -18    7 o  672.948   15.918  5202.85  245.571  4665.10  347.588  5738.76  346.993  635.858   23.888  705.763   21.472 -69.90497 32.11966 
1 1 1   -3  -18    8 o  1087.16   35.481 13726.60  883.094   0.0000   0.0000 13726.60  883.094  ?   ?   1087.16   35.481 0.000000 35.48093 
1 1 1   -3  -18    9 o  719.084   23.955  5968.32  394.337   0.0000   0.0000  5968.32  394.337  ?   ?   719.084   23.955 0.000000 23.95496 
1 1 1   -3  -18   10 o  254.216   7.7167  741.924   44.919  771.456   63.844  712.976   63.211  259.040   10.775  248.987   11.102 10.05347 15.47104 
1 1 1   -3  -18   11 o  654.878   15.513  4930.21  232.898  4810.83  329.562  5049.31  329.173  645.514   22.304  661.456   21.738 -15.94244 31.14489 
1 1 1   -3  -18   12 o  711.635   16.739  5826.99  273.081  5378.34  386.326  6275.02  386.063  681.709   24.762  736.920   22.880 -55.21082 33.71424 
1 1 1   -3  -18   13 o  290.556   8.3363  969.516   55.469  1000.42   78.567  938.803   78.324  294.892   11.645  285.620   11.989 9.272003 16.71324 
1 1 1   -3  -18   14 o   87.057   6.4757   87.417   12.831   75.085   18.147   99.745   18.145   80.235   10.089   92.824   8.6255 -12.58895 13.27338 
1 1 1   -3  -18   15 o  609.088   14.577  4272.05  203.533  4139.23  287.918  4404.71  287.759  597.694   21.046  616.790   20.379 -19.09662 29.29589 
1 1 1   -3  -18   16 o  223.448   10.345  575.129   52.848  575.129   52.848   0.0000   0.0000  223.448   10.345  ?   ?  0.000000 10.34499 
1 1 1   -3  -18   17 o  522.742   12.798  3148.23  153.360  2974.39  216.897  3322.02  216.870  506.301   18.719  535.451   17.692 -29.14978 25.75711 
1 1 1   -3  -18   18 o  125.492   6.2048  181.206   17.795  184.779   25.451  177.788   24.890  126.480   8.8331  124.055   8.8093 2.424828 12.47513 
1 1 1   -3  -18   19 o  265.836   7.9373  812.946   48.317  867.356   68.360  758.630   68.301  274.167   10.898  256.253   11.657 17.91431 15.95817 
1 1 1   -3  -18   20 o  274.235   8.0696  865.551   50.676  771.338   71.513  960.578   71.821  258.191   12.116  288.439   10.881 -30.24747 16.28491 
1 1 1   -3  -18   21 o  173.981   9.4317  349.724   37.477   0.0000   0.0000  349.724   37.477  ?   ?   173.981   9.4317 0.000000 9.431702 
1 1 1   -3  -18   22 o  177.430   6.6438  362.368   26.976  331.906   38.004  393.303   38.297  169.363   9.8305  184.531   9.0810 -15.16812 13.38299 
1 1 1   -3  -18   23 o  223.665   7.2791  576.201   37.273  604.010   52.781  548.535   52.645  228.499   10.101  217.632   10.584 10.86647 14.63027 
1 1 1   -3  -18   24 o   83.497   6.1505   80.595   11.690   73.912   16.355   87.575   16.716   79.513   9.1384   86.737   8.5163 -7.224487 12.49153 
1 1 1   -3  -18   25 o  214.101   10.186  531.742   49.851  531.742   49.851   0.0000   0.0000  214.101   10.186  ?   ?  0.000000 10.18606 
1 1 1   -3  -18   26 o   24.621   8.4536   6.3818   5.7604   0.9523   9.2172   9.8617   7.3790   23.797   9.9923   29.610   9.5529 -5.812910 13.82409 
1 1 1   -3  -18   27 o   72.556   9.5245   61.993   15.460   61.993   15.460   0.0000   0.0000   72.556   9.5245  ?   ?  0.000000 9.524515 
1 1 1   -3  -18   29 o   75.283   6.3833   65.801   10.913   67.835   15.220   63.649   15.655   75.999   8.9043   73.456   9.5205 2.542953 13.03559 
1 1 1   -3  -18   30 o   83.428   6.2560   80.727   11.878   66.558   16.531   95.849   17.077   75.003   9.8524   90.570   8.3179 -15.56646 12.89410 
1 1 1   -3  -18   31 o  107.616   6.4386  134.214   15.812  116.906   21.351  155.235   23.529   99.760   9.4488  115.199   8.9806 -15.43884 13.03577 
1 1 1   -3  -18   32 o   93.578   11.165  104.426   23.479   0.0000   0.0000  104.426   23.479  ?   ?    93.578   11.165 0.000000 11.16466 
1 1 1   -3  -18   33 f  130.223   6.6926  197.175   19.912  170.500   27.235  227.810   29.186  120.010   9.9901  139.148   9.2013 -19.13774 13.58185 
1 1 1   -3  -18   34 o   59.717   7.6342   42.295   10.212   56.297   13.073   20.373   16.358   68.792   8.4683   41.862   14.249 26.92954 16.57520 
1 1 1   -3  -18   35 o  115.820   6.9606  157.391   18.396  171.744   26.579  144.194   25.487  119.696   9.7713  109.355   10.288 10.34142 14.18843 
1 1 1   -3  -18   36 o   96.509   7.1578  110.068   15.723  111.953   22.796  108.358   21.715   95.689   10.568   94.321   10.205 1.367813 14.69106 
1 1 1   -3  -18   37 o   77.607   7.6536   72.112   13.440   89.377   19.738   57.190   18.350   85.078   10.332   66.734   12.453 18.34348 16.18081 
1 1 1   -3  -18   38 o   24.224   10.999  -5.3869   13.278  -5.3869   13.278   0.0000   0.0000   24.224   10.999  ?   ?  0.000000 10.99922 
1 1 1   -3  -18   39 o   54.594   9.2212   37.455   11.130   47.425   16.602   29.317   15.000   59.557   12.556   46.286   13.382 13.27053 18.35070 
1 1 1   -3  -18   40 o   63.992   8.3335   50.914   11.935   42.852   17.594   57.786   16.244   54.941   13.947   66.395   11.062 -11.45379 17.80074 
1 1 1   -3  -18   41 o   66.707   11.629   59.926   17.137   0.0000   0.0000   59.926   17.137  ?   ?    66.707   11.629 0.000000 11.62876 
1 1 1   -3  -18   42 o   26.535   11.176   4.4695   11.585   0.0000   0.0000   4.4695   11.585  ?   ?    26.535   11.176 0.000000 11.17591 
1 1 1   -3  -18   43 o   32.213   10.875   14.046   9.5265   3.2439   14.199   22.889   12.847   27.279   11.936   39.444   12.593 -12.16494 17.35119 
1 1 1   -3  -18   44 o   30.255   10.748   12.273   9.3581   27.992   14.133   0.0000   12.488   42.425   13.163   24.275   10.876 18.14994 17.07471 
1 1 1   -3  -18   45 o   31.788   12.771   13.120   14.218   13.120   14.218   0.0000   0.0000   31.788   12.771  ?   ?  0.000000 12.77056 
1 1 1   -3  -17    1 o  747.123   17.454  6413.27  298.940  6339.49  423.380  6486.62  422.153  741.489   24.943  750.117   24.583 -8.627747 35.02071 
1 1 1   -3  -17    2 o  547.703   18.758  3451.83  235.178   0.0000   0.0000  3451.83  235.178  ?   ?   547.703   18.758 0.000000 18.75826 
1 1 1   -3  -17    3 o  469.273   11.687  2526.87  125.731  2298.02  178.257  2753.44  177.367  446.890   17.433  489.389   15.830 -42.49838 23.54825 
1 1 1   -3  -17    4 o  451.054   16.065  2339.66  165.846  2339.66  165.846   0.0000   0.0000  451.054   16.065  ?   ?  0.000000 16.06461 
1 1 1   -3  -17    5 o  562.670   19.279  3643.83  248.315  3643.83  248.315   0.0000   0.0000  562.670   19.279  ?   ?  0.000000 19.27931 
1 1 1   -3  -17    6 o  1138.81   26.046 14946.77  679.985 14240.05  962.019 15652.38  961.270  1107.55   37.946  1161.92   36.133 -54.36169 52.39693 
1 1 1   -3  -17    7 o  476.971   11.828  2610.72  129.327  2461.65  183.170  2758.89  182.622  462.526   17.306  489.796   16.287 -27.26971 23.76451 
1 1 1   -3  -17    8 o  238.179   7.4596  651.195   40.680  606.399   57.745  695.331   57.318  229.626   11.002  245.977   10.187 -16.35153 14.99355 
1 1 1   -3  -17    9 o  645.752   21.719  4805.69  321.060   0.0000   0.0000  4805.69  321.060  ?   ?   645.752   21.719 0.000000 21.71896 
1 1 1   -3  -17   10 o  618.943   20.921  4414.79  296.414   0.0000   0.0000  4414.79  296.414  ?   ?   618.943   20.921 0.000000 20.92054 
1 1 1   -3  -17   11 o  323.824   8.9115  1203.87   66.092  1142.56   93.613  1264.80   93.324  315.177   12.984  331.692   12.294 -16.51508 17.88135 
1 1 1   -3  -17   12 o  255.258   7.7520  748.053   45.310  788.990   64.214  707.463   63.942  261.969   10.715  247.999   11.276 13.96997 15.55551 
1 1 1   -3  -17   13 o  776.468   18.125  6940.39  322.618  6500.88  456.340  7379.56  456.161  749.165   26.614  798.747   24.943 -49.58240 36.47486 
1 1 1   -3  -17   14 o  997.611   22.981 11497.92  525.568 11139.36  743.341 11856.34  743.190  977.216   33.230  1008.75   32.179 -31.53436 46.25716 
1 1 1   -3  -17   15 o  225.001   7.2972  581.439   37.589  510.150   53.014  653.515   53.306  210.453   11.027  238.376   9.7754 -27.92285 14.73601 
1 1 1   -3  -17   16 o  438.013   11.087  2206.32  111.234  1914.08  157.212  2499.28  157.407  407.052   16.884  465.628   14.765 -58.57684 22.42950 
1 1 1   -3  -17   17 o  411.779   15.005  1957.62  141.409  1957.62  141.409   0.0000   0.0000  411.779   15.005  ?   ?  0.000000 15.00513 
1 1 1   -3  -17   18 o  394.185   14.547  1795.35  131.228  1795.35  131.228   0.0000   0.0000  394.185   14.547  ?   ?  0.000000 14.54699 
1 1 1   -3  -17   19 o  421.331   10.774  2044.96  103.979  1974.67  147.019  2115.31  147.079  412.902   15.560  427.521   15.030 -14.61807 21.63379 
1 1 1   -3  -17   20 o  302.574   8.5565  1053.59   59.291  1072.15   83.825  1035.02   83.875  304.637   12.027  299.263   12.252 5.374054 17.16824 
1 1 1   -3  -17   21 o  209.724   7.0883  506.020   34.030  451.576   48.044  560.838   48.209  197.635   10.643  220.482   9.5606 -22.84694 14.30687 
1 1 1   -3  -17   22 o   94.307   8.9207  103.317   19.057   0.0000   0.0000  103.317   19.057  ?   ?    94.307   8.9207 0.000000 8.920681 
1 1 1   -3  -17   23 o  118.944   6.1994  163.011   16.846  195.559   24.003  131.421   23.647  130.091   8.0887  106.298   9.8149 23.79284 12.71847 
1 1 1   -3  -17   24 o  257.820   11.071  770.285   65.279  770.285   65.279   0.0000   0.0000  257.820   11.071  ?   ?  0.000000 11.07056 
1 1 1   -3  -17   25 o  122.065   6.1445  171.772   17.139  169.443   24.539  173.991   23.948  120.847   8.9205  122.521   8.5804 -1.674400 12.37735 
1 1 1   -3  -17   26 o  182.403   6.7413  383.582   28.140  393.709   39.852  373.512   39.741  184.285   9.4649  179.433   9.6974 4.852417 13.55081 
1 1 1   -3  -17   27 o  220.343   10.315  564.176   51.958   0.0000   0.0000  564.176   51.958  ?   ?   220.343   10.315 0.000000 10.31482 
1 1 1   -3  -17   28 o  210.667   7.1094  512.375   34.285  541.523   48.683  483.694   48.292  215.876   9.8634  203.852   10.368 12.02370 14.31013 
1 1 1   -3  -17   29 o  233.774   10.651  637.063   56.931  637.063   56.931   0.0000   0.0000  233.774   10.651  ?   ?  0.000000 10.65124 
1 1 1   -3  -17   30 o   22.303   8.6761   3.5911   6.3716   13.949   9.3370  -5.4353   8.7165   34.609   10.693   19.473   8.8692 15.13572 13.89223 
1 1 1   -3  -17   31 o   31.909   9.6061   11.965   7.6006   32.352   10.905  -7.2935   10.599   51.951   9.5070   21.126   9.6818 30.82464 13.56912 
1 1 1   -3  -17   32 o   34.120   10.593   13.605   9.1505   22.406   11.011  -6.0359   16.450   42.903   11.109   28.065   12.534 14.83812 16.74872 
1 1 1   -3  -17   33 o   63.696   13.325   50.086   18.831   0.0000   0.0000   50.086   18.831  ?   ?    63.696   13.325 0.000000 13.32525 
1 1 1   -3  -17   34 o  139.561   6.6250  226.630   21.135  200.290   29.023  256.374   30.840  130.019   9.8095  147.475   9.1674 -17.45654 13.42638 
1 1 1   -3  -17   35 o  105.817   6.5986  130.907   15.927  119.623   21.543  144.510   23.654  100.083   9.5033  110.095   9.4638 -10.01170 13.41183 
1 1 1   -3  -17   36 o   86.419   7.4216   88.358   14.561   93.136   21.276   84.150   19.970   87.245   10.873   82.930   10.757 4.314796 15.29547 
1 1 1   -3  -17   37 o   93.545   7.1463  103.715   15.209  111.022   22.106   97.148   20.958   95.179   10.295   88.866   10.490 6.312340 14.69754 
1 1 1   -3  -17   38 o   71.384   7.5030   61.189   12.095   68.209   18.511   55.961   15.977   73.396   11.369   66.652   10.828 6.743736 15.70021 
1 1 1   -3  -17   39 o   75.465   11.719   73.507   19.616   73.507   19.616   0.0000   0.0000   75.465   11.719  ?   ?  0.000000 11.71903 
1 1 1   -3  -17   40 f   46.053   10.208   27.539   10.493   18.370   15.651   35.026   14.143   37.990   13.848   50.912   12.264 -12.92208 18.49774 
1 1 1   -3  -17   41 o   32.909   10.745   13.979   9.3193   7.4317   14.159   18.983   12.379   30.296   12.525   37.529   12.390 -7.233112 17.61840 
1 1 1   -3  -17   42 o   63.127   11.797   54.246   16.445   0.0000   0.0000   54.246   16.445  ?   ?    63.127   11.797 0.000000 11.79743 
1 1 1   -3  -17   43 o   31.608   12.141   12.201   12.362   0.0000   0.0000   12.201   12.362  ?   ?    31.608   12.141 0.000000 12.14144 
1 1 1   -3  -17   44 o   38.133   13.498   22.066   14.747   22.066   14.747   0.0000   0.0000   38.133   13.498  ?   ?  0.000000 13.49756 
1 1 1   -3  -17   45 o   29.866   10.689   11.857   9.2724   14.435   14.154   9.9177   12.273   32.747   12.875   29.383   11.844 3.364573 17.49373 
1 1 1   -3  -16    1 o  541.979   18.589  3380.94  230.619   0.0000   0.0000  3380.94  230.619  ?   ?   541.979   18.589 0.000000 18.58905 
1 1 1   -3  -16    2 o  403.640   10.393  1870.45   96.089  1743.15  136.395  1995.88  135.391  389.281   15.314  416.685   14.194 -27.40323 20.88044 
1 1 1   -3  -16    3 o  906.101   20.913  9445.24  434.399  9167.40  614.854  9722.15  613.814  890.420   30.165  917.236   29.229 -26.81622 42.00309 
1 1 1   -3  -16    4 o  631.711   14.989  4582.50  217.070  4634.60  307.458  4530.73  306.511  634.364   21.172  627.182   21.349 7.181946 30.06730 
1 1 1   -3  -16    5 o  638.560   21.531  4696.46  314.733  4696.46  314.733   0.0000   0.0000  638.560   21.531  ?   ?  0.000000 21.53091 
1 1 1   -3  -16    6 o  1054.73   34.398 12882.92  830.610 12882.92  830.610   0.0000   0.0000  1054.73   34.398  ?   ?  0.000000 34.39832 
1 1 1   -3  -16    7 o  159.417   6.3578  291.854   23.188  286.598   32.833  297.084   32.753  157.811   9.1144  160.695   8.9261 -2.883194 12.75725 
1 1 1   -3  -16    8 o  813.411   18.897  7605.59  352.367  7223.68  498.601  7986.65  498.045  790.986   27.539  832.049   26.143 -41.06329 37.97192 
1 1 1   -3  -16    9 o  993.819   22.869 11370.33  521.021  9971.99  737.037 12767.13  736.633  927.450   34.727  1050.86   30.611 -123.4062 46.29224 
1 1 1   -3  -16   10 o  346.135   13.159  1377.35  104.223   0.0000   0.0000  1377.35  104.223  ?   ?   346.135   13.159 0.000000 13.15858 
1 1 1   -3  -16   11 o  460.608   16.299  2440.94  171.836   0.0000   0.0000  2440.94  171.836  ?   ?   460.608   16.299 0.000000 16.29929 
1 1 1   -3  -16   12 o  399.624   10.307  1833.70   94.348  1961.29  133.634  1706.91  133.222  412.992   14.136  385.154   15.118 27.83887 20.69695 
1 1 1   -3  -16   13 o  780.200   18.185  7003.30  325.254  6898.21  460.084  7108.29  459.874  772.391   26.021  784.182   25.616 -11.79059 36.51365 
1 1 1   -3  -16   14 o  730.283   17.128  6136.03  286.739  5520.62  405.508  6751.45  405.513  690.618   25.658  764.498   23.165 -73.87964 34.56781 
1 1 1   -3  -16   15 o  906.492   20.971  9480.37  435.800  8274.37  616.272 10686.70  616.356  842.689   31.959  959.592   28.049 -116.9024 42.52184 
1 1 1   -3  -16   16 o  231.098   7.3926  613.375   39.114  639.929   55.322  586.834   55.309  235.840   10.257  225.785   10.716 10.05519 14.83388 
1 1 1   -3  -16   17 o  645.102   15.335  4794.67  226.789  4299.88  320.625  5290.10  320.832  608.536   23.025  675.870   20.731 -67.33398 30.98280 
1 1 1   -3  -16   18 o  340.469   13.074  1336.75  101.857  1336.75  101.857   0.0000   0.0000  340.469   13.074  ?   ?  0.000000 13.07446 
1 1 1   -3  -16   19 o  175.411   9.4458  354.723   37.844  354.723   37.844   0.0000   0.0000  175.411   9.4458  ?   ?  0.000000 9.445840 
1 1 1   -3  -16   20 o  494.728   12.234  2821.77  138.754  2910.43  196.209  2733.08  196.247  500.774   17.117  485.058   17.678 15.71570 24.60682 
1 1 1   -3  -16   21 o  436.420   11.081  2196.70  110.772  2314.33  156.680  2079.16  156.630  446.709   15.323  423.092   16.179 23.61755 22.28300 
1 1 1   -3  -16   22 o  314.397   8.7693  1138.46   63.142  1149.55   89.221  1127.33   89.372  315.178   12.372  312.078   12.518 3.100128 17.60019 
1 1 1   -3  -16   23 o   42.231   11.199   21.325   11.018   0.0000   0.0000   21.325   11.018  ?   ?    42.231   11.199 0.000000 11.19945 
1 1 1   -3  -16   24 f  142.131   6.3086  232.630   20.504  235.715   29.037  229.562   28.957  142.745   8.9179  140.848   9.0156 1.896881 12.68112 
1 1 1   -3  -16   25 o  284.106   8.2439  930.924   53.636  910.206   75.766  951.737   75.939  280.012   11.830  286.411   11.590 -6.399628 16.56105 
1 1 1   -3  -16   26 o   39.207   10.917   18.326   10.173   0.0000   0.0000   18.326   10.173  ?   ?    39.207   10.917 0.000000 10.91716 
1 1 1   -3  -16   27 o   76.195   6.2349   67.251   10.796   64.141   15.731   70.020   14.842   73.875   9.5090   77.419   8.5027 -3.543983 12.75603 
1 1 1   -3  -16   28 o  100.850   6.2126  117.526   14.293  132.596   20.397  102.986   20.036  106.808   8.3979   93.857   9.4400 12.95052 12.63481 
1 1 1   -3  -16   29 o  180.937   6.7188  377.857   27.820  395.380   39.585  360.756   39.106  184.492   9.3905  176.122   9.7235 8.369537 13.51771 
1 1 1   -3  -16   30 o   63.098   10.163   47.402   14.201   47.402   14.201   0.0000   0.0000   63.098   10.163  ?   ?  0.000000 10.16263 
1 1 1   -3  -16   31 f   69.862   6.6481   56.833   10.519   62.841   15.609   51.835   14.238   72.923   9.5680   66.092   9.6842 6.830658 13.61362 
1 1 1   -3  -16   32 o   56.071   7.3572   36.987   9.2290   34.587   13.019   39.411   13.085   53.427   10.996   57.262   10.349 -3.834808 15.10027 
1 1 1   -3  -16   33 o  158.814   6.8062  292.511   24.722  271.925   33.743  316.370   36.325  152.188   9.7225  164.210   9.6928 -12.02213 13.72866 
1 1 1   -3  -16   34 o   70.419   12.177   60.550   18.946   0.0000   0.0000   60.550   18.946  ?   ?    70.419   12.177 0.000000 12.17662 
1 1 1   -3  -16   35 o   70.200   7.4052   58.118   11.738   33.999   15.344   92.142   18.224   52.048   12.920   87.997   9.1683 -35.94938 15.84271 
1 1 1   -3  -16   36 o   23.749   8.9344   5.0846   6.6084   7.2569   8.5752   1.9077   10.370   27.487   10.210   25.285   10.607 2.201355 14.72260 
1 1 1   -3  -16   37 o   69.940   8.0308   58.593   12.643   64.154   18.648   53.862   17.199   71.576   11.774   65.400   11.910 6.176506 16.74766 
1 1 1   -3  -16   38 o   16.349   7.7935  -9.9173   8.0923  -6.8443   12.770 -11.9797   10.461   23.286   10.655   18.758   8.9190 4.528368 13.89524 
1 1 1   -3  -16   39 o   35.281   10.938   15.695   9.7611   9.4743   14.938   20.330   12.895   32.846   13.126   39.685   12.610 -6.839653 18.20187 
1 1 1   -3  -16   40 o   37.196   13.344   17.290   14.461   17.290   14.461   0.0000   0.0000   37.196   13.344  ?   ?  0.000000 13.34435 
1 1 1   -3  -16   41 o   77.653   7.4987   73.644   13.183   71.256   19.305   75.731   18.046   73.154   11.922   76.559   10.563 -3.404839 15.92825 
1 1 1   -3  -16   42 o   87.587   7.2122   93.633   14.353   94.225   20.985   93.113   19.674   84.531   11.097   84.733   10.343 -0.2019272 15.16967 
1 1 1   -3  -16   43 o   60.494   12.079   50.843   16.164   0.0000   0.0000   50.843   16.164  ?   ?    60.494   12.079 0.000000 12.07852 
1 1 1   -3  -16   45 o   50.450   12.780   38.253   14.796   0.0000   0.0000   38.253   14.796  ?   ?    50.450   12.780 0.000000 12.78048 
1 1 1   -3  -15    1 o  826.138   19.240  7853.85  364.388  7179.31  515.897  8525.40  514.749  787.486   28.625  858.912   26.173 -71.42584 38.78682 
1 1 1   -3  -15    2 o  483.513   11.958  2683.69  132.542  2562.48  187.950  2803.61  186.940  471.757   17.409  493.587   16.544 -21.83029 24.01638 
1 1 1   -3  -15    3 o  277.332   8.0520  882.912   51.138  872.589   72.723  893.009   71.924  275.487   11.541  278.716   11.280 -3.229248 16.13773 
1 1 1   -3  -15    4 o  719.041   16.852  5942.28  277.788  5941.85  393.306  5942.70  392.399  717.636   23.941  717.699   23.883 -0.6317139E-01 33.81654 
1 1 1   -3  -15    5 o  1339.77   30.582 20748.15  939.281 19438.79  1328.74 22055.92  1327.94  1289.79   45.008  1375.56   42.161 -85.77112 61.67080 
1 1 1   -3  -15    6 f  441.873   15.801  2245.61  159.798  2245.61  159.798   0.0000   0.0000  441.873   15.801  ?   ?  0.000000 15.80061 
1 1 1   -3  -15    7 o  304.404   12.125  1065.06   84.442  1065.06   84.442   0.0000   0.0000  304.404   12.125  ?   ?  0.000000 12.12492 
1 1 1   -3  -15    8 o  502.178   12.341  2894.02  142.072  2624.35  201.154  3162.45  200.687  477.508   18.410  524.426   16.714 -46.91742 24.86594 
1 1 1   -3  -15    9 o  823.634   19.122  7798.08  361.057  7233.21  510.840  8361.96  510.385  791.414   28.202  851.428   26.180 -60.01367 38.48020 
1 1 1   -3  -15   10 o  892.880   20.627  9169.69  422.208  8484.36  597.276  9854.18  596.910  856.596   30.464  923.797   28.219 -67.20178 41.52577 
1 1 1   -3  -15   11 o  882.570   28.983  9001.99  585.609   0.0000   0.0000  9001.99  585.609  ?   ?   882.570   28.983 0.000000 28.98340 
1 1 1   -3  -15   12 o  338.033   12.962  1313.69  100.257   0.0000   0.0000  1313.69  100.257  ?   ?   338.033   12.962 0.000000 12.96167 
1 1 1   -3  -15   13 o  750.168   17.533  6470.23  301.510  6276.89  426.496  6663.41  426.304  737.233   25.273  759.786   24.507 -22.55292 35.20410 
1 1 1   -3  -15   14 o  649.138   15.387  4842.77  228.983  4457.56  323.839  5227.94  323.823  621.399   22.772  673.369   21.003 -51.96942 30.97876 
1 1 1   -3  -15   15 o  766.931   17.911  6769.71  314.901  6067.77  445.301  7471.88  445.374  723.737   26.886  804.009   24.191 -80.27197 36.16747 
1 1 1   -3  -15   16 f  281.194   8.1726  907.994   52.626  810.073   74.280  1006.68   74.570  265.264   12.248  295.880   11.013 -30.61627 16.47129 
1 1 1   -3  -15   17 o  154.910   6.4416  275.742   22.826  249.335   31.975  303.182   32.595  147.059   9.5361  162.285   8.7942 -15.22577 12.97208 
1 1 1   -3  -15   18 o  550.315   13.348  3485.42  168.397  3482.73  238.102  3488.11  238.197  548.653   18.959  549.079   18.952 -0.4261475 26.80721 
1 1 1   -3  -15   19 o  314.203   12.411  1138.25   89.222  1138.25   89.222   0.0000   0.0000  314.203   12.411  ?   ?  0.000000 12.41131 
1 1 1   -3  -15   20 o  277.137   11.483  885.816   72.798  885.816   72.798   0.0000   0.0000  277.137   11.483  ?   ?  0.000000 11.48334 
1 1 1   -3  -15   21 o  446.589   11.281  2299.35  115.400  2445.14  163.162  2153.41  163.240  459.365   15.516  430.731   16.563 28.63361 22.69527 
1 1 1   -3  -15   22 o  136.189   6.1937  213.423   19.287  233.850   27.242  192.895   27.309  142.352   8.3849  129.131   9.2873 13.22110 12.51241 
1 1 1   -3  -15   23 o   79.732   9.0800   74.132   16.301   74.132   16.301   0.0000   0.0000   79.732   9.0800  ?   ?  0.000000 9.079978 
1 1 1   -3  -15   24 o  211.615   10.066  517.685   48.693   0.0000   0.0000  517.685   48.693  ?   ?   211.615   10.066 0.000000 10.06617 
1 1 1   -3  -15   25 o  134.288   8.8636  208.755   27.134   0.0000   0.0000  208.755   27.134  ?   ?   134.288   8.8636 0.000000 8.863580 
1 1 1   -3  -15   26 f  202.826   6.9528  473.987   32.281  516.557   45.691  431.563   45.612  211.295   9.4568  192.909   10.352 18.38605 14.02128 
1 1 1   -3  -15   27 o  188.092   6.7791  407.814   29.183  421.034   41.152  394.440   41.391  190.621   9.4466  184.405   9.8266 6.215683 13.63087 
1 1 1   -3  -15   28 o  213.956   7.1304  528.114   34.924  546.846   49.428  509.438   49.353  217.062   9.9597  209.396   10.313 7.666000 14.33719 
1 1 1   -3  -15   29 o  323.040   8.9759  1208.32   66.407  1231.69   93.883  1184.92   93.945  324.553   12.642  318.189   12.906 6.363495 18.06643 
1 1 1   -3  -15   30 o  123.403   8.8041  177.169   24.743  177.169   24.743   0.0000   0.0000  123.403   8.8041  ?   ?  0.000000 8.804123 
1 1 1   -3  -15   31 o  210.886   10.167  518.633   49.005  518.633   49.005   0.0000   0.0000  210.886   10.167  ?   ?  0.000000 10.16665 
1 1 1   -3  -15   32 o  107.450   6.2681  133.645   15.373  128.332   21.651  139.047   21.831  104.712   9.1100  109.098   8.8036 -4.386192 12.66869 
1 1 1   -3  -15   33 o   15.066   6.9466  -4.3507   5.5713   3.8624   7.7121 -13.3152   8.0572   24.051   9.4889   15.316   7.4210 8.734751 12.04619 
1 1 1   -3  -15   34 o   58.578   8.0625   40.654   10.540   42.752   13.175   36.926   17.567   59.612   9.9941   54.476   13.993 5.135490 17.19589 
1 1 1   -3  -15   35 o  124.802   9.6034  184.499   27.264   0.0000   0.0000  184.499   27.264  ?   ?   124.802   9.6034 0.000000 9.603356 
1 1 1   -3  -15   36 o   40.286   9.2572   19.940   8.3697   25.004   10.451   10.885   13.975   44.945   10.356   34.098   12.955 10.84646 16.58605 
1 1 1   -3  -15   37 o   46.552   8.3602   26.355   8.5939   33.732   10.833   13.828   14.116   52.489   9.3454   35.919   13.142 16.56970 16.12599 
1 1 1   -3  -15   38 o   90.409   7.2101   97.012   14.820  111.138   21.635   84.524   20.341   95.332   10.051   82.491   11.033 12.84122 14.92466 
1 1 1   -3  -15   39 o   45.949   10.030   26.710   10.268   21.948   15.494   30.438   13.710   41.405   13.868   48.206   12.352 -6.800529 18.57096 
1 1 1   -3  -15   40 o   26.418   11.084   3.2792   11.326   0.0000   0.0000   3.2792   11.326  ?   ?    26.418   11.084 0.000000 11.08373 
1 1 1   -3  -15   41 o   25.147   10.726   2.1334   10.901   2.1334   10.901   0.0000   0.0000   25.147   10.726  ?   ?  0.000000 10.72605 
1 1 1   -3  -15   42 o   48.086   9.6697   29.962   10.289   14.435   15.398   42.489   13.831   34.954   13.518   56.577   11.060 -21.62324 17.46591 
1 1 1   -3  -15   43 o   65.215   12.624   59.208   18.190   59.208   18.190   0.0000   0.0000   65.215   12.624  ?   ?  0.000000 12.62360 
1 1 1   -3  -15   44 f   19.907   9.2403  -5.8540   10.106   0.0000   0.0000  -5.8540   10.106  ?   ?    19.907   9.2403 0.000000 9.240323 
1 1 1   -3  -15   45 f   38.920   12.672   22.576   12.966   0.0000   0.0000   22.576   12.966  ?   ?    38.920   12.672 0.000000 12.67159 
1 1 1   -3  -14    1 o  457.424   11.425  2402.54  119.803  2369.57  169.972  2435.09  168.886  453.562   16.374  459.842   16.045 -6.280548 22.92519 
1 1 1   -3  -14    2 o  658.599   15.582  4987.67  235.265  4963.35  333.247  5011.84  332.185  655.548   22.207  658.786   22.027 -3.238098 31.27814 
1 1 1   -3  -14    3 o  390.982   10.117  1755.62   90.600  1828.43  128.585  1683.83  127.674  398.652   14.092  382.492   14.587 16.16025 20.28260 
1 1 1   -3  -14    4 o  977.890   22.476 11026.35  503.857 11324.85  713.027 10728.62  712.097  987.724   31.530  961.019   32.369 26.70447 45.18745 
1 1 1   -3  -14    5 o  678.899   16.033  5297.86  249.527  4963.78  353.269  5630.50  352.500  655.668   23.541  698.675   22.036 -43.00763 32.24535 
1 1 1   -3  -14    6 o  569.307   13.720  3722.01  179.060  3481.40  253.539  3961.45  252.920  549.635   20.156  586.547   18.834 -36.91193 27.58610 
1 1 1   -3  -14    7 o  1064.73   34.764 13150.50  847.395 13150.50  847.395   0.0000   0.0000  1064.73   34.764  ?   ?  0.000000 34.76414 
1 1 1   -3  -14    8 o  547.242   18.817  3446.84  235.717  3446.84  235.717   0.0000   0.0000  547.242   18.817  ?   ?  0.000000 18.81738 
1 1 1   -3  -14    9 o  165.608   6.4369  314.942   24.391  266.837   34.487  363.086   34.501  152.194   9.9391  177.726   8.4927 -25.53241 13.07327 
1 1 1   -3  -14   10 o  426.964   10.834  2092.80  105.958  2048.23  150.021  2137.16  149.673  422.041   15.532  431.150   15.167 -9.108398 21.70916 
1 1 1   -3  -14   11 o  412.857   10.556  1956.76   99.822  2030.81  141.359  1883.11  140.982  420.303   14.694  404.665   15.224 15.63748 21.15870 
1 1 1   -3  -14   12 o  476.539   11.815  2606.01  129.076  2395.83  182.641  2815.74  182.441  456.265   17.494  494.833   16.104 -38.56836 23.77788 
1 1 1   -3  -14   13 o  423.528   15.264  2063.06  147.953   0.0000   0.0000  2063.06  147.953  ?   ?   423.528   15.264 0.000000 15.26351 
1 1 1   -3  -14   14 o  725.969   17.008  6058.39  283.048  6174.15  400.366  5942.71  400.215  731.461   23.908  717.513   24.367 13.94897 34.13710 
1 1 1   -3  -14   15 o  391.579   10.160  1760.78   91.127  1822.93  128.973  1698.83  128.773  398.095   14.155  384.240   14.646 13.85526 20.36821 
1 1 1   -3  -14   16 o  147.105   6.3940  248.643   21.511  261.408   30.425  235.884   30.418  150.680   8.8467  143.070   9.3252 7.610107 12.85397 
1 1 1   -3  -14   17 o  594.462   14.248  4063.42  194.169  4098.83  274.569  4028.00  274.622  595.777   20.132  590.561   20.315 5.216003 28.60094 
1 1 1   -3  -14   18 o  110.599   6.1781  140.749   15.602  151.280   22.364  130.764   21.777  114.481   8.5839  106.346   9.0174 8.135559 12.44982 
1 1 1   -3  -14   19 o  329.968   9.0268  1251.41   68.218  1222.78   96.319  1280.22   96.631  325.700   12.926  333.311   12.669 -7.610535 18.09953 
1 1 1   -3  -14   20 o  271.963   11.382  852.568   70.806  852.568   70.806   0.0000   0.0000  271.963   11.382  ?   ?  0.000000 11.38209 
1 1 1   -3  -14   21 o  493.521   17.377  2825.82  196.291  2825.82  196.291   0.0000   0.0000  493.521   17.377  ?   ?  0.000000 17.37700 
1 1 1   -3  -14   22 o  159.872   9.1776  294.984   33.494  294.984   33.494   0.0000   0.0000  159.872   9.1776  ?   ?  0.000000 9.177644 
1 1 1   -3  -14   23 o   46.245   7.9437   25.283   8.1181   21.026   11.450   29.586   11.512   42.035   11.535   49.749   10.428 -7.714344 15.54979 
1 1 1   -3  -14   24 o   38.065   11.219   16.987   10.454   0.0000   0.0000   16.987   10.454  ?   ?    38.065   11.219 0.000000 11.21943 
1 1 1   -3  -14   25 o  278.759   11.603  900.079   73.984   0.0000   0.0000  900.079   73.984  ?   ?   278.759   11.603 0.000000 11.60280 
1 1 1   -3  -14   26 o  266.135   11.308  821.283   68.834   0.0000   0.0000  821.283   68.834  ?   ?   266.135   11.308 0.000000 11.30822 
1 1 1   -3  -14   27 o  199.650   6.9340  459.370   31.688  490.651   44.972  428.527   44.656  205.852   9.5560  192.218   10.170 13.63396 13.95548 
1 1 1   -3  -14   28 f   50.310   7.5239   29.809   8.4115   52.924   11.944   7.0644   11.848   67.290   7.8928   30.638   11.855 36.65211 14.24212 
1 1 1   -3  -14   29 o  177.423   6.7083  363.128   27.236  395.963   38.594  330.554   38.441  184.789   9.1389  168.602   9.9904 16.18675 13.53986 
1 1 1   -3  -14   30 o  194.169   6.9058  435.177   30.690  452.578   43.691  418.229   43.120  197.360   9.6865  189.632   9.9537 7.727615 13.88902 
1 1 1   -3  -14   31 o   84.868   6.3491   83.470   12.263   80.280   17.294   86.696   17.392   82.703   9.2816   86.051   8.9468 -3.347649 12.89162 
1 1 1   -3  -14   32 o  130.567   8.9990  198.792   26.771  198.792   26.771   0.0000   0.0000  130.567   8.9990  ?   ?  0.000000 8.998977 
1 1 1   -3  -14   33 o  214.280   7.2160  531.817   35.396  539.203   50.060  524.432   50.056  214.660   10.202  211.630   10.349 3.029755 14.53210 
1 1 1   -3  -14   34 o  140.591   6.3842  229.047   20.523  221.071   28.999  237.050   29.048  137.293   9.2680  142.295   8.9501 -5.002502 12.88411 
1 1 1   -3  -14   35 o   45.626   9.0139   25.199   9.0936   20.398   11.511   33.170   14.831   40.886   11.693   51.685   12.627 -10.79860 17.20967 
1 1 1   -3  -14   36 o   98.433   9.8897  115.894   22.014   0.0000   0.0000  115.894   22.014  ?   ?    98.433   9.8897 0.000000 9.889672 
1 1 1   -3  -14   37 o   23.736   9.1982   4.4995   7.1405  -0.7639   8.7330   15.115   12.402   21.770   9.4457   36.196   12.405 -14.42604 15.59174 
1 1 1   -3  -14   38 o   95.862   6.5636  108.211   14.337   90.015   19.419  130.015   21.257   85.851   10.057  103.944   9.0096 -18.09296 13.50259 
1 1 1   -3  -14   39 o   23.644   9.7638   2.7001   8.5901   8.0224   13.226  -1.1831   11.297   31.130   12.380   24.228   10.623 6.902355 16.31320 
1 1 1   -3  -14   40 o   32.333   10.713   12.765   9.2506   11.103   13.764   14.135   12.493   33.088   12.785   34.614   12.405 -1.525608 17.81374 
1 1 1   -3  -14   41 o   25.769   10.318   5.2434   9.2480   6.3254   13.000   4.1347   13.159   29.351   12.054   28.243   11.904 1.108067 16.94146 
1 1 1   -3  -14   42 o   76.333   11.585   77.003   19.637   77.003   19.637   0.0000   0.0000   76.333   11.585  ?   ?  0.000000 11.58547 
1 1 1   -3  -14   43 o   35.954   10.673   17.221   9.4327   25.748   14.147   10.396   12.656   42.632   13.160   31.118   12.192 11.51453 17.94014 
1 1 1   -3  -14   44 o   32.796   12.194   13.778   12.238   0.0000   0.0000   13.778   12.238  ?   ?    32.796   12.194 0.000000 12.19444 
1 1 1   -3  -14   45 o   36.379   12.688   19.108   12.997   0.0000   0.0000   19.108   12.997  ?   ?    36.379   12.688 0.000000 12.68752 
1 1 1   -3  -13    1 o  416.822   15.033  2001.07  143.415   0.0000   0.0000  2001.07  143.415  ?   ?   416.822   15.033 0.000000 15.03345 
1 1 1   -3  -13    2 o  478.394   11.841  2629.00  129.863  2656.76  184.131  2601.52  183.182  480.100   16.756  475.062   16.847 5.037933 23.76073 
1 1 1   -3  -13    3 o  188.751   6.6729  409.150   28.829  394.965   41.080  422.914   40.466  185.244   9.7075  191.740   9.2334 -6.495743 13.39740 
1 1 1   -3  -13    4 o  278.094   8.0686  888.021   51.384  870.977   73.018  904.742   72.323  275.148   11.602  280.468   11.271 -5.320251 16.17575 
1 1 1   -3  -13    5 f  564.459   13.588  3661.17  175.823  3823.37  249.057  3500.02  248.247  575.853   18.892  550.796   19.692 25.05701 27.28900 
1 1 1   -3  -13    6 o  336.872   9.1002  1303.02   70.213  1369.70   99.638  1237.25   98.958  345.121   12.615  327.934   13.190 17.18680 18.25162 
1 1 1   -3  -13    7 o  1008.13   32.999 11799.17  761.597   0.0000   0.0000 11799.17  761.597  ?   ?   1008.13   32.999 0.000000 32.99869 
1 1 1   -3  -13    8 o  821.467   27.125  7797.65  510.108  7797.65  510.108   0.0000   0.0000  821.467   27.125  ?   ?  0.000000 27.12495 
1 1 1   -3  -13    9 o  1191.79   38.806 16508.00  1058.80 16508.00  1058.80   0.0000   0.0000  1191.79   38.806  ?   ?  0.000000 38.80562 
1 1 1   -3  -13   10 o  545.966   13.219  3421.39  165.452  3299.34  234.152  3543.09  233.816  535.397   19.108  554.928   18.405 -19.53040 26.53061 
1 1 1   -3  -13   11 o  443.259   11.148  2255.67  113.188  2313.88  160.232  2197.69  159.911  448.608   15.604  437.152   15.984 11.45526 22.33779 
1 1 1   -3  -13   12 o  569.754   19.466  3736.34  253.875  3736.34  253.875   0.0000   0.0000  569.754   19.466  ?   ?  0.000000 19.46576 
1 1 1   -3  -13   13 o  614.901   14.646  4341.72  206.448  4458.79  292.081  4224.83  291.842  622.265   20.503  605.625   21.053 16.63940 29.38699 
1 1 1   -3  -13   14 o  514.191   17.841  3042.97  209.986   0.0000   0.0000  3042.97  209.986  ?   ?   514.191   17.841 0.000000 17.84120 
1 1 1   -3  -13   15 o  357.403   9.5132  1466.53   77.875  1386.47  110.083  1546.72  110.180  347.181   13.859  366.790   13.125 -19.60858 19.08759 
1 1 1   -3  -13   16 o  462.973   11.544  2460.67  122.525  2331.76  173.211  2589.77  173.342  449.981   16.821  474.362   15.963 -24.38165 23.18958 
1 1 1   -3  -13   17 o  373.252   9.8217  1600.09   83.968  1641.87  118.729  1558.28  118.767  377.740   13.734  367.945   14.107 9.794952 19.68780 
1 1 1   -3  -13   18 o  590.813   14.176  4014.40  191.998  4112.90  271.483  3915.83  271.570  596.733   19.873  582.130   20.381 14.60242 28.46662 
1 1 1   -3  -13   19 o  297.312   8.4489  1015.54   57.527  1088.16   81.401  943.082   81.310  307.465   11.569  286.108   12.427 21.35727 16.97861 
1 1 1   -3  -13   20 o  438.671   11.103  2214.30  111.567  2241.31  157.686  2187.24  157.872  440.500   15.640  435.101   15.854 5.398560 22.27027 
1 1 1   -3  -13   21 o   93.260   8.8796  100.847   18.755  100.847   18.755   0.0000   0.0000   93.260   8.8796  ?   ?  0.000000 8.879640 
1 1 1   -3  -13   22 o  158.458   9.1749  289.712   33.186  289.712   33.186   0.0000   0.0000  158.458   9.1749  ?   ?  0.000000 9.174900 
1 1 1   -3  -13   23 o  263.455   7.8846  798.571   47.566  735.529   67.084  862.312   67.455  252.266   11.631  273.338   10.786 -21.07188 15.86281 
1 1 1   -3  -13   24 o  426.401   10.894  2098.70  106.407  2103.79  150.405  2093.60  150.558  425.422   15.448  424.368   15.502 1.054047 21.88495 
1 1 1   -3  -13   25 o  125.345   6.1673  180.940   17.667  174.992   25.159  186.728   24.815  122.931   8.9896  127.064   8.5692 -4.133202 12.41952 
1 1 1   -3  -13   26 o  214.167   10.159  530.753   49.736   0.0000   0.0000  530.753   49.736  ?   ?   214.167   10.159 0.000000 10.15914 
1 1 1   -3  -13   27 o  322.220   12.719  1207.71   93.770   0.0000   0.0000  1207.71   93.770  ?   ?   322.220   12.719 0.000000 12.71938 
1 1 1   -3  -13   28 o   84.116   6.2994   81.853   12.059   89.282   17.151   74.591   16.958   87.531   8.6608   79.792   9.4545 7.738342 12.82171 
1 1 1   -3  -13   29 o  226.140   7.3556  590.110   38.082  627.061   53.960  553.442   53.752  232.428   10.151  218.154   10.782 14.27365 14.80857 
1 1 1   -3  -13   30 o   79.473   9.1256   74.019   16.325   74.019   16.325   0.0000   0.0000   79.473   9.1256  ?   ?  0.000000 9.125649 
1 1 1   -3  -13   31 o  202.413   7.0173  473.154   32.513  512.316   46.018  434.124   45.941  209.965   9.5858  192.999   10.422 16.96605 14.16024 
1 1 1   -3  -13   32 o  228.689   7.4063  604.943   38.777  583.498   54.832  626.399   54.846  223.481   10.734  231.720   10.351 -8.239120 14.91178 
1 1 1   -3  -13   33 o  293.780   12.141  1015.24   81.593  1015.24   81.593   0.0000   0.0000  293.780   12.141  ?   ?  0.000000 12.14144 
1 1 1   -3  -13   34 o  280.187   11.848  927.117   75.929   0.0000   0.0000  927.117   75.929  ?   ?   280.187   11.848 0.000000 11.84786 
1 1 1   -3  -13   35 o  128.912   6.3175  192.855   18.613  182.040   26.299  203.708   26.346  124.347   9.2931  131.760   8.7724 -7.413124 12.77955 
1 1 1   -3  -13   36 o   19.978   7.8900   2.6656   5.3370   6.2432   6.0003 -10.8853   11.678   24.480   8.6146   20.894   9.7761 3.585947 13.03011 
1 1 1   -3  -13   37 o  139.382   9.5902  231.913   30.456   0.0000   0.0000  231.913   30.456  ?   ?   139.382   9.5902 0.000000 9.590159 
1 1 1   -3  -13   38 o  145.366   6.5049  247.743   21.622  242.797   30.380  252.821   30.781  142.216   9.3705  145.183   9.2974 -2.966965 13.20032 
1 1 1   -3  -13   39 o   82.581   6.5954   80.659   12.382   93.435   16.741   65.228   18.399   88.110   8.3891   71.945   11.546 16.16457 14.27193 
1 1 1   -3  -13   40 o   27.890   10.366   7.9765   8.8419   12.592   13.356   4.3755   11.797   34.007   12.721   27.655   11.433 6.352140 17.10372 
1 1 1   -3  -13   41 o   62.240   8.2449   47.615   11.475   63.368   16.929   34.226   15.607   70.357   10.844   50.059   13.354 20.29806 17.20254 
1 1 1   -3  -13   42 o   66.624   8.0149   54.701   11.996   72.331   17.674   39.641   16.334   74.930   10.583   53.360   13.380 21.57027 17.05940 
1 1 1   -3  -13   43 o   37.942   13.249   19.337   14.175   19.337   14.175   0.0000   0.0000   37.942   13.249  ?   ?  0.000000 13.24911 
1 1 1   -3  -13   44 o   34.427   10.762   15.924   9.4274   27.529   14.115   6.5789   12.667   43.589   13.084   28.489   11.819 15.09965 17.63158 
1 1 1   -3  -13   45 o   44.052   10.226   26.431   10.127   23.405   15.383   28.745   13.455   39.517   13.802   44.229   12.639 -4.711769 18.71467 
1 1 1   -3  -13   46 o   35.888   13.371   18.400   14.726   0.0000   0.0000   18.400   14.726  ?   ?    35.888   13.371 0.000000 13.37065 
1 1 1   -3  -12    1 f  265.215   11.074  809.229   67.179   0.0000   0.0000  809.229   67.179  ?   ?   265.215   11.074 0.000000 11.07371 
1 1 1   -3  -12    2 o  237.174   10.426  647.156   56.551   0.0000   0.0000  647.156   56.551  ?   ?   237.174   10.426 0.000000 10.42645 
1 1 1   -3  -12    3 o  432.157   10.929  2146.20  108.186  2236.84  153.392  2056.48  152.606  440.671   15.207  422.427   15.786 18.24356 21.91944 
1 1 1   -3  -12    4 o  295.958   8.3810  1005.92   56.805  981.046   80.666  1030.38   80.006  291.969   12.078  299.270   11.684 -7.301361 16.80465 
1 1 1   -3  -12    5 o  527.650   12.865  3199.51  155.621  3040.12  220.411  3357.95  219.754  513.256   18.764  539.633   17.788 -26.37726 25.85570 
1 1 1   -3  -12    6 o  560.169   13.492  3606.17  173.256  3915.43  245.370  3298.67  244.673  582.754   18.390  534.549   20.002 48.20551 27.17092 
1 1 1   -3  -12    7 o  790.987   18.424  7203.36  334.078  7145.20  472.763  7261.37  472.152  785.562   26.289  792.003   26.040 -6.441711 37.00294 
1 1 1   -3  -12    8 o  139.933   6.1018  224.967   19.527  184.076   27.636  265.735   27.594  126.295   9.6177  152.000   7.9467 -25.70510 12.47598 
1 1 1   -3  -12    9 o  573.442   19.594  3787.75  257.205  3787.75  257.205   0.0000   0.0000  573.442   19.594  ?   ?  0.000000 19.59425 
1 1 1   -3  -12   10 o  1120.66   36.522 14575.24  937.026 14575.24  937.026   0.0000   0.0000  1120.66   36.522  ?   ?  0.000000 36.52241 
1 1 1   -3  -12   11 o  335.525   9.0917  1292.17   69.867  1308.51   98.917  1275.89   98.696  337.414   12.811  333.166   12.947 4.248383 18.21417 
1 1 1   -3  -12   12 o  714.539   16.773  5864.82  274.745  5134.75  388.615  6594.39  388.482  667.177   25.455  756.714   22.419 -89.53687 33.92031 
1 1 1   -3  -12   13 o  591.626   14.154  4018.38  191.965  4132.60  271.619  3904.39  271.340  599.199   19.801  582.331   20.357 16.86798 28.39864 
1 1 1   -3  -12   14 o  674.863   15.913  5231.55  246.195  5166.34  348.254  5296.70  348.092  669.520   22.723  677.971   22.428 -8.451416 31.92686 
1 1 1   -3  -12   15 o  633.138   21.356  4619.45  309.527   0.0000   0.0000  4619.45  309.527  ?   ?   633.138   21.356 0.000000 21.35612 
1 1 1   -3  -12   16 o  453.302   16.113  2364.65  167.172   0.0000   0.0000  2364.65  167.172  ?   ?   453.302   16.113 0.000000 16.11268 
1 1 1   -3  -12   17 o  431.331   10.933  2136.99  108.018  2146.21  152.786  2127.79  152.734  431.809   15.459  429.942   15.522 1.866425 21.90707 
1 1 1   -3  -12   18 o  681.625   16.087  5345.70  251.378  5544.09  355.468  5147.23  355.536  692.572   22.419  667.076   23.285 25.49524 32.32312 
1 1 1   -3  -12   19 o  656.274   15.562  4958.65  234.125  5046.73  331.032  4870.49  331.175  660.295   21.899  648.531   22.309 11.76379 31.26126 
1 1 1   -3  -12   20 o  456.775   16.263  2409.36  170.026  2409.36  170.026   0.0000   0.0000  456.775   16.263  ?   ?  0.000000 16.26325 
1 1 1   -3  -12   21 o  394.152   10.240  1787.38   92.444  1836.21  130.664  1738.45  130.807  398.798   14.316  387.940   14.735 10.85831 20.54420 
1 1 1   -3  -12   22 o  186.771   9.6044  402.207   40.984  402.207   40.984   0.0000   0.0000  186.771   9.6044  ?   ?  0.000000 9.604355 
1 1 1   -3  -12   24 o  148.493   6.3666  253.719   21.622  264.953   30.516  242.393   30.642  151.488   8.8253  144.816   9.2789 6.672516 12.80559 
1 1 1   -3  -12   25 o  140.698   6.3023  227.873   20.276  222.153   28.602  233.652   28.748  138.601   9.0514  142.182   8.8638 -3.581604 12.66865 
1 1 1   -3  -12   26 f   45.032   7.7183   23.987   7.6813   26.994   10.869   20.987   10.857   47.461   10.287   41.885   11.122 5.575981 15.14983 
1 1 1   -3  -12   27 o   88.257   8.8644   90.712   17.692   0.0000   0.0000   90.712   17.692  ?   ?    88.257   8.8644 0.000000 8.864435 
1 1 1   -3  -12   28 o  187.508   9.6669  407.401   41.413   0.0000   0.0000  407.401   41.413  ?   ?   187.508   9.6669 0.000000 9.666890 
1 1 1   -3  -12   29 o  186.364   6.7641  400.431   28.850  416.588   40.909  384.443   40.693  189.574   9.4430  182.019   9.7881 7.555893 13.60064 
1 1 1   -3  -12   30 o  159.865   6.4931  294.774   23.747  280.677   33.536  308.950   33.630  155.443   9.4558  163.205   9.0239 -7.761871 13.07064 
1 1 1   -3  -12   31 o  152.598   6.4532  268.741   22.524  273.277   31.883  264.221   31.824  153.369   9.1092  150.765   9.2523 2.603699 12.98396 
1 1 1   -3  -12   32 o  125.338   6.2583  181.492   17.925  184.731   25.347  178.251   25.353  125.970   8.8333  123.693   9.0025 2.276665 12.61236 
1 1 1   -3  -12   33 o  199.798   6.9985  461.651   32.005  463.214   45.261  460.089   45.265  199.243   9.9405  198.556   9.9763 0.6873779 14.08335 
1 1 1   -3  -12   34 o  198.514   10.007  461.420   45.393  461.420   45.393   0.0000   0.0000  198.514   10.007  ?   ?  0.000000 10.00707 
1 1 1   -3  -12   35 o  154.287   6.4943  276.022   22.919  277.502   32.490  274.557   32.334  153.797   9.2580  152.974   9.2637 0.8230896 13.09687 
1 1 1   -3  -12   36 o  124.362   6.2721  179.784   17.824  189.873   25.225  169.725   25.188  127.000   8.7170  119.846   9.2393 7.154671 12.70234 
1 1 1   -3  -12   37 f  167.032   6.7693  325.836   25.867  277.931   36.038  376.738   37.149  152.333   10.382  178.303   9.1187 -25.96941 13.81785 
1 1 1   -3  -12   38 o   35.047   12.291   13.858   12.207   0.0000   0.0000   13.858   12.207  ?   ?    35.047   12.291 0.000000 12.29063 
1 1 1   -3  -12   39 o   45.051   8.4286   24.883   8.3849   25.410   10.773   24.073   13.354   44.850   10.640   43.329   12.656 1.521328 16.53409 
1 1 1   -3  -12   40 o   74.343   6.7488   65.756   11.377   70.646   15.204   59.536   17.148   76.098   8.8824   68.528   11.310 7.570168 14.38083 
1 1 1   -3  -12   41 o   52.029   13.371   36.694   16.034   36.694   16.034   0.0000   0.0000   52.029   13.371  ?   ?  0.000000 13.37101 
1 1 1   -3  -12   42 o   42.170   10.290   23.185   9.8589   33.460   14.918   15.218   13.136   49.349   13.006   35.174   12.706 14.17498 18.18212 
1 1 1   -3  -12   43 o   55.807   12.851   42.984   16.101   0.0000   0.0000   42.984   16.101  ?   ?    55.807   12.851 0.000000 12.85078 
1 1 1   -3  -12   44 o   48.981   13.501   34.766   15.646   34.766   15.646   0.0000   0.0000   48.981   13.501  ?   ?  0.000000 13.50077 
1 1 1   -3  -12   45 o   33.851   11.074   15.570   9.8966   25.082   16.065   9.7528   12.564   40.854   14.114   30.097   12.034 10.75684 18.54770 
1 1 1   -3  -12   46 o   75.980   7.6685   72.501   13.174   53.539   19.167   89.482   18.138   59.043   14.312   82.311   9.8050 -23.26865 17.34833 
1 1 1   -3  -11    1 f  605.945   14.490  4221.23  201.286  4159.09  285.127  4282.96  284.199  600.172   20.755  609.133   20.381 -8.960632 29.08851 
1 1 1   -3  -11    2 o  219.404   7.1466  552.772   35.897  473.267   51.052  630.519   50.485  202.716   11.027  234.195   9.4226 -31.47910 14.50471 
1 1 1   -3  -11    3 o  454.888   16.134  2384.21  167.979   0.0000   0.0000  2384.21  167.979  ?   ?   454.888   16.134 0.000000 16.13392 
1 1 1   -3  -11    4 o  293.334   8.3422  988.154   56.040  976.637   79.550  999.500   78.960  291.327   11.937  294.744   11.709 -3.417511 16.72088 
1 1 1   -3  -11    5 o  673.500   15.922  5220.80  245.823  5095.59  347.950  5345.58  347.343  663.528   22.909  679.793   22.319 -16.26514 31.98378 
1 1 1   -3  -11    6 o  451.970   11.358  2347.74  117.586  2085.10  166.530  2608.87  166.054  425.182   17.120  475.963   15.238 -50.78079 22.91952 
1 1 1   -3  -11    7 o   57.181   5.8363   37.887   7.5433   25.277   10.713   50.287   10.623   46.014   10.401   65.824   7.1552 -19.81006 12.62463 
1 1 1   -3  -11    8 o  288.060   8.2449  952.766   54.390  891.461   77.090  1013.53   76.750  278.343   12.110  296.892   11.297 -18.54929 16.56171 
1 1 1   -3  -11    9 o  516.229   12.617  3060.17  149.318  2904.84  211.381  3214.88  210.956  502.111   18.395  528.396   17.439 -26.28510 25.34772 
1 1 1   -3  -11   10 o  434.332   15.577  2170.14  154.850  2170.14  154.850   0.0000   0.0000  434.332   15.577  ?   ?  0.000000 15.57740 
1 1 1   -3  -11   11 o  394.011   14.457  1784.96  130.359  1784.96  130.359   0.0000   0.0000  394.011   14.457  ?   ?  0.000000 14.45670 
1 1 1   -3  -11   12 o  844.869   19.539  8205.79  378.437  8702.91  535.370  7709.33  535.012  868.535   26.921  817.057   28.608 51.47784 39.28284 
1 1 1   -3  -11   13 o  384.418   10.003  1696.28   88.080  1696.52  124.640  1696.05  124.487  384.167   14.177  384.115   14.161 0.5142212E-01 20.03829 
1 1 1   -3  -11   14 o  658.765   15.562  4983.86  235.012  5351.88  332.470  4616.33  332.246  681.754   21.299  632.887   22.938 48.86688 31.30162 
1 1 1   -3  -11   15 o  697.749   16.392  5593.39  262.205  6051.65  370.934  5135.72  370.695  724.708   22.354  667.238   24.275 57.47003 32.99967 
1 1 1   -3  -11   16 o  460.511   16.304  2440.03  171.854   0.0000   0.0000  2440.03  171.854  ?   ?   460.511   16.304 0.000000 16.30445 
1 1 1   -3  -11   17 o  606.290   20.572  4237.92  285.510   0.0000   0.0000  4237.92  285.510  ?   ?   606.290   20.572 0.000000 20.57171 
1 1 1   -3  -11   18 o  600.793   14.372  4148.53  197.945  4294.65  279.939  4002.41  279.935  610.181   20.040  588.893   20.768 21.28809 28.86040 
1 1 1   -3  -11   19 o  673.077   22.643  5241.66  348.886  5241.66  348.886   0.0000   0.0000  673.077   22.643  ?   ?  0.000000 22.64322 
1 1 1   -3  -11   20 o   58.688   6.8434   40.052   9.0344   34.548   13.223   44.872   12.373   53.850   11.081   61.875   8.9852 -8.024986 14.26597 
1 1 1   -3  -11   21 o  681.472   16.134  5359.66  252.048  5437.67  356.376  5281.58  356.524  683.743   22.768  673.696   23.119 10.04755 32.44792 
1 1 1   -3  -11   22 o   67.951   9.6588   54.139   14.623   0.0000   0.0000   54.139   14.623  ?   ?    67.951   9.6588 0.000000 9.658821 
1 1 1   -3  -11   23 o  369.617   13.885  1580.00  117.439  1580.00  117.439   0.0000   0.0000  369.617   13.885  ?   ?  0.000000 13.88459 
1 1 1   -3  -11   24 o  255.300   11.008  752.674   64.272  752.674   64.272   0.0000   0.0000  255.300   11.008  ?   ?  0.000000 11.00767 
1 1 1   -3  -11   25 f  413.532   10.641  1973.40  100.797  1999.03  142.486  1947.72  142.610  414.839   15.008  409.397   15.222 5.442688 21.37588 
1 1 1   -3  -11   26 o  199.844   6.9262  459.675   31.683  455.290   44.659  464.118   44.955  198.469   9.8464  200.394   9.8157 -1.924774 13.90319 
1 1 1   -3  -11   27 o  206.085   7.0416  489.131   33.219  474.852   46.996  503.389   46.961  202.532   10.154  208.604   9.8479 -6.071487 14.14537 
1 1 1   -3  -11   28 o  249.379   10.904  721.244   62.185   0.0000   0.0000  721.244   62.185  ?   ?   249.379   10.904 0.000000 10.90374 
1 1 1   -3  -11   29 o  190.264   9.6630  419.659   42.009   0.0000   0.0000  419.659   42.009  ?   ?   190.264   9.6630 0.000000 9.663032 
1 1 1   -3  -11   30 o  234.027   7.4566  632.078   39.953  618.834   56.467  645.355   56.537  230.728   10.705  235.695   10.490 -4.966949 14.98782 
1 1 1   -3  -11   31 o  244.549   7.6417  690.781   42.788  623.225   60.378  758.936   60.645  231.167   11.429  255.527   10.374 -24.35960 15.43531 
1 1 1   -3  -11   32 o  140.044   6.3445  226.449   20.316  208.981   28.753  243.863   28.708  133.925   9.4256  144.890   8.6829 -10.96536 12.81539 
1 1 1   -3  -11   33 o  178.063   6.7295  366.416   27.420  350.170   38.785  382.652   38.772  173.270   9.8043  181.287   9.3610 -8.017471 13.55554 
1 1 1   -3  -11   34 o  149.879   9.2481  262.356   31.621  262.356   31.621   0.0000   0.0000  149.879   9.2481  ?   ?  0.000000 9.248079 
1 1 1   -3  -11   35 o   76.577   9.2563   69.404   15.920   69.404   15.920   0.0000   0.0000   76.577   9.2563  ?   ?  0.000000 9.256294 
1 1 1   -3  -11   36 o  185.791   6.8562  401.339   29.152  412.229   41.315  390.542   41.138  187.000   9.6704  181.879   9.9039 5.120529 13.84214 
1 1 1   -3  -11   37 o  115.724   6.2443  156.058   16.504  160.619   23.416  151.555   23.266  116.467   8.8361  113.025   9.0550 3.442017 12.65189 
1 1 1   -3  -11   38 o   60.414   7.5264   43.470   10.198   24.804   13.313   69.977   15.865   44.352   12.539   76.230   9.2689 -31.87835 15.59293 
1 1 1   -3  -11   39 o   49.332   12.279   31.204   13.831   0.0000   0.0000   31.204   13.831  ?   ?    49.332   12.279 0.000000 12.27883 
1 1 1   -3  -11   40 o   53.361   10.177   35.712   11.995   35.712   11.995   0.0000   0.0000   53.361   10.177  ?   ?  0.000000 10.17703 
1 1 1   -3  -11   41 o   88.460   6.7341   93.260   13.553   80.346   18.061  109.906   20.505   80.230   10.039   94.273   9.6229 -14.04321 13.90637 
1 1 1   -3  -11   42 o  110.333   9.9679  152.788   24.940   0.0000   0.0000  152.788   24.940  ?   ?   110.333   9.9679 0.000000 9.967867 
1 1 1   -3  -11   43 o   60.746   8.3556   45.871   11.328   52.657   16.942   40.384   15.234   62.576   12.249   54.458   12.472 8.117390 17.48065 
1 1 1   -3  -11   44 o   97.530   7.1579  115.890   15.892   90.477   24.009  135.710   21.203   80.423   13.500  103.850   8.9947 -23.42716 16.22224 
1 1 1   -3  -11   45 o   19.058   9.1131 -11.9898   11.245 -11.9898   11.245   0.0000   0.0000   19.058   9.1131  ?   ?  0.000000 9.113080 
1 1 1   -3  -11   46 o   34.684   10.798   16.519   9.5014   22.320   14.072   11.659   12.881   38.979   13.216   31.338   12.294 7.641018 18.05014 
1 1 1   -3  -10    1 o  758.260   17.689  6613.96  307.490  6917.28  435.315  6311.91  434.399  773.786   24.572  738.845   25.686 34.94104 35.54631 
1 1 1   -3  -10    2 o  224.466   7.2082  578.477   37.044  580.718   52.703  576.290   52.077  224.711   10.258  223.857   10.175 0.8541260 14.44811 
1 1 1   -3  -10    3 o  782.988   18.266  7057.34  327.872  6893.72  464.060  7220.44  463.303  771.662   26.271  789.948   25.618 -18.28552 36.69409 
1 1 1   -3  -10    4 o  178.273   9.2184  365.693   37.546   0.0000   0.0000  365.693   37.546  ?   ?   178.273   9.2184 0.000000 9.218385 
1 1 1   -3  -10    5 o  375.423   9.8417  1619.01   84.628  1662.63  119.963  1575.79  119.402  380.059   13.792  369.952   14.105 10.10764 19.72702 
1 1 1   -3  -10    6 o  699.140   16.473  5627.14  264.016  5452.50  373.647  5801.26  373.102  686.190   23.789  708.049   23.017 -21.85852 33.10111 
1 1 1   -3  -10    7 o  458.314   11.443  2412.68  120.226  2476.95  170.259  2348.76  169.791  463.639   16.043  451.408   16.435 12.23080 22.96717 
1 1 1   -3  -10    8 o  487.941   12.053  2734.97  134.820  2555.81  190.868  2913.36  190.462  470.765   17.718  502.851   16.545 -32.08517 24.24140 
1 1 1   -3  -10    9 o  666.982   15.752  5116.01  240.848  5310.16  340.842  4922.39  340.379  678.120   21.954  652.677   22.784 25.44269 31.64029 
1 1 1   -3  -10   10 o  461.855   11.496  2448.60  121.716  2647.78  172.364  2250.48  171.902  479.716   15.695  442.070   16.994 37.64575 23.13271 
1 1 1   -3  -10   11 o  335.479   12.900  1293.92   99.025  1293.92   99.025   0.0000   0.0000  335.479   12.900  ?   ?  0.000000 12.89996 
1 1 1   -3  -10   12 o  1185.79   38.575 16325.33  1047.22 16325.33  1047.22   0.0000   0.0000  1185.79   38.575  ?   ?  0.000000 38.57521 
1 1 1   -3  -10   13 o  824.711   19.121  7817.26  361.498  7572.00  511.348  8062.30  511.123  810.023   27.577  836.041   26.703 -26.01727 38.38689 
1 1 1   -3  -10   14 o  1175.23   26.811 15917.66  722.315 15700.86  1021.60 16134.37  1021.42  1163.29   38.361  1179.45   37.826 -16.16345 53.87338 
1 1 1   -3  -10   15 o  1123.85   25.681 14554.91  661.630 14249.96  935.734 14859.81  935.638  1108.28   36.881  1132.06   36.099 -23.77539 51.60796 
1 1 1   -3  -10   16 o  612.089   20.723  4315.79  290.364   0.0000   0.0000  4315.79  290.364  ?   ?   612.089   20.723 0.000000 20.72314 
1 1 1   -3  -10   17 o  393.160   14.433  1777.90  129.859   0.0000   0.0000  1777.90  129.859  ?   ?   393.160   14.433 0.000000 14.43253 
1 1 1   -3  -10   19 o  139.021   6.3114  222.112   20.062  210.138   28.333  234.151   28.410  135.004   9.2100  142.581   8.7338 -7.577377 12.69261 
1 1 1   -3  -10   20 o  542.334   13.174  3382.22  163.793  3380.39  231.585  3384.05  231.690  540.989   18.702  541.282   18.700 -0.2932739 26.44677 
1 1 1   -3  -10   21 o  343.616   13.179  1360.97  103.624   0.0000   0.0000  1360.97  103.624  ?   ?   343.616   13.179 0.000000 13.17937 
1 1 1   -3  -10   22 f  818.946   19.155  7771.86  359.620  8045.89  508.535  7497.73  508.622  828.550   26.809  799.133   27.806 29.41754 38.62488 
1 1 1   -3  -10   23 o  447.915   11.302  2311.85  115.959  2278.00  163.894  2345.78  164.087  443.405   16.151  450.026   15.930 -6.621246 22.68518 
1 1 1   -3  -10   24 o  171.832   9.3426  340.714   36.664  340.714   36.664   0.0000   0.0000  171.832   9.3426  ?   ?  0.000000 9.342648 
1 1 1   -3  -10   25 o  490.639   17.381  2805.16  195.191  2805.16  195.191   0.0000   0.0000  490.639   17.381  ?   ?  0.000000 17.38138 
1 1 1   -3  -10   26 o  343.558   9.3096  1360.74   73.254  1398.44  103.598  1323.06  103.594  347.333   13.034  337.720   13.407 9.613708 18.69877 
1 1 1   -3  -10   27 o  142.282   6.3307  233.133   20.597  237.732   29.213  228.587   29.045  143.352   8.9339  140.538   9.0637 2.814072 12.72651 
1 1 1   -3  -10   28 o  253.966   7.7523  743.493   45.082  710.635   63.699  776.466   63.811  247.510   11.256  258.868   10.776 -11.35846 15.58279 
1 1 1   -3  -10   29 o  251.102   10.980  731.942   63.054   0.0000   0.0000  731.942   63.054  ?   ?   251.102   10.980 0.000000 10.98030 
1 1 1   -3  -10   30 o  149.440   9.0795  259.036   30.958   0.0000   0.0000  259.036   30.958  ?   ?   149.440   9.0795 0.000000 9.079543 
1 1 1   -3  -10   31 o  294.586   8.4764  1003.41   57.184  1011.77   81.010  995.112   80.731  294.525   12.024  292.061   12.084 2.464386 17.04659 
1 1 1   -3  -10   32 o  167.368   6.5915  323.323   25.241  313.528   35.752  333.058   35.641  164.186   9.5397  169.319   9.2170 -5.132614 13.26494 
1 1 1   -3  -10   33 o   18.795   8.4115  -3.2370   7.4487  -3.2370   7.4487   0.0000   0.0000   18.795   8.4115  ?   ?  0.000000 8.411494 
1 1 1   -3  -10   34 o  113.353   6.2459  148.679   16.167  146.638   22.933  150.695   22.796  112.002   9.0076  113.594   8.8231 -1.592232 12.60891 
1 1 1   -3  -10   35 o   70.975   6.6728   58.767   10.730   56.375   14.881   61.357   15.485   68.835   9.6987   71.879   9.6406 -3.044327 13.67496 
1 1 1   -3  -10   36 o   24.102   9.7360   3.1600   8.3132   3.1600   8.3132   0.0000   0.0000   24.102   9.7360  ?   ?  0.000000 9.735964 
1 1 1   -3  -10   37 o   12.414   6.0723 -10.9377   5.7598   0.0000   0.0000 -10.9377   5.7598  ?   ?    12.414   6.0723 0.000000 6.072255 
1 1 1   -3  -10   38 o   26.124   8.6154   7.7581   5.9854  -0.3712   8.4537   15.929   8.4754   21.683   9.3503   35.985   9.9437 -14.30261 13.64934 
1 1 1   -3  -10   39 o   12.199   5.8931  -7.7858   4.9866  -9.1568   5.8340  -4.0672   9.6078   13.155   6.3595   21.010   9.4656 -7.855684 11.40351 
1 1 1   -3  -10   40 o   40.324   13.066   20.488   13.795   0.0000   0.0000   20.488   13.795  ?   ?    40.324   13.066 0.000000 13.06606 
1 1 1   -3  -10   41 o   56.012   7.7367   38.124   9.6692   27.439   13.082   50.990   14.355   45.674   12.245   63.738   10.166 -18.06404 15.91468 
1 1 1   -3  -10   42 o   19.214   8.0018   1.4462   5.8383   2.5146   7.0930  -0.7982   10.281   21.634   8.8967   23.068   10.123 -1.433731 13.47717 
1 1 1   -3  -10   43 o   83.851   7.1855   85.087   13.679   82.871   20.143   86.984   18.635   79.773   11.333   82.803   10.021 -3.029724 15.12837 
1 1 1   -3  -10   44 f   61.571   8.4573   47.475   11.622   45.347   17.285   49.232   15.702   56.638   13.504   60.487   11.747 -3.848804 17.89802 
1 1 1   -3  -10   45 o   39.809   10.916   21.685   10.259   32.062   14.632   11.651   14.388   47.010   13.094   32.321   12.893 14.68953 18.37635 
1 1 1   -3  -10   46 o   28.133   11.024   8.4962   10.347   8.4962   10.347   0.0000   0.0000   28.133   11.024  ?   ?  0.000000 11.02369 
1 1 1   -3   -9    1 o  921.568   21.283  9777.09  449.633  9416.75  636.420 10136.20  635.336  901.773   30.831  935.980   29.647 -34.20685 42.77280 
1 1 1   -3   -9    2 o  932.908   21.509 10022.09  460.003  9895.38  650.976 10148.46  650.110  924.265   30.766  936.159   30.333 -11.89392 43.20461 
1 1 1   -3   -9    3 o  592.032   14.193  4026.20  192.625  3946.72  272.775  4105.26  272.052  585.143   20.366  596.867   19.911 -11.72424 28.48162 
1 1 1   -3   -9    4 o  973.369   22.434 10923.84  500.592 10403.91  708.299 11442.73  707.591  946.269   32.701  993.065   31.120 -46.79590 45.14195 
1 1 1   -3   -9    5 o   55.006   8.2100   35.474   10.036   0.0000   0.0000   35.474   10.036  ?   ?    55.006   8.2100 0.000000 8.210043 
1 1 1   -3   -9    6 o  313.654   12.306  1131.91   88.316   0.0000   0.0000  1131.91   88.316  ?   ?   313.654   12.306 0.000000 12.30649 
1 1 1   -3   -9    7 o  709.281   16.654  5791.73  270.785  6300.30  383.223  5284.62  382.673  738.051   22.677  675.294   24.761 62.75720 33.57611 
1 1 1   -3   -9    8 o  190.361   6.7032  416.168   29.207  447.691   41.505  385.249   41.106  197.285   9.2025  182.928   9.8385 14.35699 13.47156 
1 1 1   -3   -9    9 o  641.729   15.224  4736.33  223.968  4922.13  316.972  4551.08  316.505  652.821   21.208  627.516   22.036 25.30487 30.58384 
1 1 1   -3   -9   10 o  586.885   14.079  3957.84  189.417  3854.41  268.068  4060.98  267.683  578.045   20.261  593.452   19.703 -15.40686 28.26165 
1 1 1   -3   -9   11 o  348.744   9.3398  1396.32   74.603  1310.31  105.647  1481.87  105.362  337.504   13.683  359.026   12.822 -21.52213 18.75175 
1 1 1   -3   -9   12 f  1083.60   24.816 13530.21  616.452 12715.89  871.961 14343.91  871.629  1046.71   36.394  1112.57   34.215 -65.85376 49.95228 
1 1 1   -3   -9   13 o  965.320   31.563 10773.15  697.526 10773.15  697.526   0.0000   0.0000  965.320   31.563  ?   ?  0.000000 31.56269 
1 1 1   -3   -9   14 o  806.543   26.618  7503.37  491.487  7503.37  491.487   0.0000   0.0000  806.543   26.618  ?   ?  0.000000 26.61831 
1 1 1   -3   -9   15 o  850.503   19.683  8316.12  383.775  8041.94  542.831  8590.12  542.648  834.541   28.415  862.751   27.472 -28.20990 39.52375 
1 1 1   -3   -9   16 o  574.175   13.802  3784.92  181.672  3778.58  256.973  3791.26  256.873  572.895   19.595  573.861   19.555 -0.9665527 27.68318 
1 1 1   -3   -9   17 f  244.164   7.5571  684.354   42.249  658.082   59.795  710.545   59.702  239.226   10.932  248.628   10.498 -9.401291 15.15673 
1 1 1   -3   -9   19 o  569.315   19.493  3738.25  254.028   0.0000   0.0000  3738.25  254.028  ?   ?   569.315   19.493 0.000000 19.49263 
1 1 1   -3   -9   20 o  416.959   15.132  2003.04  144.399   0.0000   0.0000  2003.04  144.399  ?   ?   416.959   15.132 0.000000 15.13186 
1 1 1   -3   -9   21 o  307.720   8.6369  1088.00   60.867  1104.40   86.036  1071.57   86.122  309.670   12.143  305.002   12.343 4.668243 17.31458 
1 1 1   -3   -9   22 o  337.796   9.1791  1311.92   71.015  1307.11  100.365  1316.75  100.496  336.654   13.029  337.899   12.998 -1.245056 18.40405 
1 1 1   -3   -9   23 o  151.092   6.3999  262.502   22.117  266.222   31.292  258.789   31.264  151.924   9.0256  149.768   9.1497 2.156494 12.85216 
1 1 1   -3   -9   24 o  367.616   9.7451  1556.13   82.053  1545.55  116.016  1566.72  116.066  365.508   13.871  368.028   13.781 -2.519653 19.55337 
1 1 1   -3   -9   25 o  688.721   23.525  5588.53  370.887  5588.53  370.887   0.0000   0.0000  688.721   23.525  ?   ?  0.000000 23.52544 
1 1 1   -3   -9   26 o  574.158   19.957  3866.54  262.279  3866.54  262.279   0.0000   0.0000  574.158   19.957  ?   ?  0.000000 19.95688 
1 1 1   -3   -9   27 o  295.988   8.4526  1009.63   57.295  1031.01   80.996  988.214   81.059  298.333   11.867  291.996   12.136 6.337708 16.97352 
1 1 1   -3   -9   28 o  155.888   6.4089  279.874   22.854  279.640   32.286  280.108   32.355  155.449   9.0999  155.577   9.1118 -0.1285553 12.87759 
1 1 1   -3   -9   29 o  246.883   7.6437  702.828   43.208  683.529   61.065  722.179   61.147  242.690   11.005  249.549   10.714 -6.859619 15.35839 
1 1 1   -3   -9   30 o  188.337   9.6796  411.319   41.652   0.0000   0.0000  411.319   41.652  ?   ?   188.337   9.6796 0.000000 9.679564 
1 1 1   -3   -9   31 o   86.999   8.8743   88.366   17.451   0.0000   0.0000   88.366   17.451  ?   ?    86.999   8.8743 0.000000 8.874348 
1 1 1   -3   -9   32 o  204.673   7.0455  483.583   33.008  450.772   46.736  516.240   46.625  196.774   10.397  210.828   9.6728 -14.05405 14.20106 
1 1 1   -3   -9   33 o   59.386   6.9554   41.239   9.2898   34.677   13.153   47.772   13.123   53.598   11.071   63.536   9.2838 -9.937298 14.44840 
1 1 1   -3   -9   34 o  430.705   11.128  2169.28  109.781  2201.31  155.413  2137.38  155.097  429.576   15.808  423.061   16.021 6.514801 22.50716 
1 1 1   -3   -9   35 o   40.327   8.3528   19.572   7.4677   13.797   10.572   25.323   10.550   34.883   11.447   45.658   10.322 -10.77419 15.41418 
1 1 1   -3   -9   36 o  147.928   6.4291  253.834   21.750  267.237   30.892  240.659   30.628  150.956   8.9673  143.069   9.3902 7.886734 12.98414 
1 1 1   -3   -9   37 f   64.196   10.205   49.861   14.516   49.861   14.516   0.0000   0.0000   64.196   10.205  ?   ?  0.000000 10.20480 
1 1 1   -3   -9   38 o  113.954   6.2117  151.504   16.166  137.060   22.936  165.763   22.788  107.139   9.4344  118.345   8.4555 -11.20544 12.66897 
1 1 1   -3   -9   39 o   69.679   9.2940   58.831   14.476   58.831   14.476   0.0000   0.0000   69.679   9.2940  ?   ?  0.000000 9.294039 
1 1 1   -3   -9   40 o   90.169   6.4177   95.841   13.179  103.996   18.076   86.586   19.257   92.963   8.5784   83.930   10.219 9.032883 13.34212 
1 1 1   -3   -9   41 o   41.047   12.257   21.835   12.412   0.0000   0.0000   21.835   12.412  ?   ?    41.047   12.257 0.000000 12.25703 
1 1 1   -3   -9   42 o   76.461   6.6923   69.941   11.612   63.592   15.781   77.439   17.149   71.134   9.9489   78.754   9.7037 -7.619255 13.89761 
1 1 1   -3   -9   43 o   31.359   9.1709   12.453   7.0084   18.846   8.4518  -1.6171   12.539   38.228   9.6459   24.815   11.021 13.41365 14.64635 
1 1 1   -3   -9   44 o   76.087   7.7819   71.136   13.383   67.550   20.444   73.825   17.703   69.998   13.225   75.548   10.505 -5.549973 16.88964 
1 1 1   -3   -9   45 o   35.618   10.002   16.885   8.5005   18.662   11.692   14.894   12.380   36.883   12.035   33.944   12.324 2.938850 17.22570 
1 1 1   -3   -9   46 f   29.057   9.6356   10.814   7.4838   18.300   9.2862  -3.0565   12.640   36.652   10.509   23.632   10.731 13.02045 15.01946 
1 1 1   -3   -8    1 o  463.164   16.453  2467.59  174.418  2467.59  174.418   0.0000   0.0000  463.164   16.453  ?   ?  0.000000 16.45313 
1 1 1   -3   -8    2 o  584.414   14.048  3921.57  188.211  3753.64  266.655  4088.28  265.688  570.858   20.409  595.920   19.475 -25.06116 28.20973 
1 1 1   -3   -8    3 o  668.803   15.849  5138.92  242.996  4546.28  344.026  5728.98  343.272  627.675   23.953  705.187   21.258 -77.51208 32.02582 
1 1 1   -3   -8    4 o  703.567   16.497  5689.35  266.071  6219.24  376.670  5161.64  375.895  734.424   22.399  668.595   24.566 65.82867 33.24476 
1 1 1   -3   -8    5 o  553.104   13.416  3513.62  170.109  3051.40  240.840  3973.78  240.303  514.355   20.466  587.484   17.864 -73.12921 27.16552 
1 1 1   -3   -8    6 o  399.337   14.585  1835.27  133.294   0.0000   0.0000  1835.27  133.294  ?   ?   399.337   14.585 0.000000 14.58487 
1 1 1   -3   -8    7 o  269.357   11.217  834.609   69.113   0.0000   0.0000  834.609   69.113  ?   ?   269.357   11.217 0.000000 11.21718 
1 1 1   -3   -8    8 o  559.307   13.520  3596.07  173.350  3491.13  245.368  3700.65  244.940  549.888   19.495  566.291   18.894 -16.40289 27.14891 
1 1 1   -3   -8    9 o  305.404   8.5546  1071.15   59.833  1093.77   84.822  1048.74   84.414  308.330   12.023  301.888   12.223 6.441742 17.14515 
1 1 1   -3   -8   10 o  627.367   14.924  4525.28  214.644  4629.68  303.760  4421.16  303.346  633.282   20.952  618.742   21.418 14.54022 29.96238 
1 1 1   -3   -8   11 o  291.493   8.3140  975.488   55.500  906.701   78.634  1043.77   78.344  280.747   12.247  301.328   11.362 -20.58136 16.70592 
1 1 1   -3   -8   12 o  271.719   7.9644  847.494   49.557  831.853   70.215  863.019   69.954  268.991   11.413  274.010   11.160 -5.019073 15.96207 
1 1 1   -3   -8   13 o  250.643   7.6235  721.074   43.753  650.688   62.000  790.896   61.752  237.867   11.403  262.369   10.287 -24.50214 15.35744 
1 1 1   -3   -8   14 o  151.522   8.8698  264.212   30.675  264.212   30.675   0.0000   0.0000  151.522   8.8698  ?   ?  0.000000 8.869805 
1 1 1   -3   -8   15 o  805.878   26.601  7491.30  490.757  7491.30  490.757   0.0000   0.0000  805.878   26.601  ?   ?  0.000000 26.60074 
1 1 1   -3   -8   16 o  350.531   9.3870  1410.39   75.363  1223.91  106.585  1596.84  106.575  326.189   14.288  372.805   12.488 -46.61615 18.97642 
1 1 1   -3   -8   17 o  610.141   20.675  4288.28  288.764  4288.28  288.764   0.0000   0.0000  610.141   20.675  ?   ?  0.000000 20.67478 
1 1 1   -3   -8   18 o  783.176   18.242  7054.78  327.519  7069.55  463.253  7040.02  463.112  782.220   25.869  780.571   25.917 1.648804 36.61826 
1 1 1   -3   -8   19 o  650.941   21.932  4891.22  326.807   0.0000   0.0000  4891.22  326.807  ?   ?   650.941   21.932 0.000000 21.93162 
1 1 1   -3   -8   20 o  485.692   17.069  2719.39  189.749   0.0000   0.0000  2719.39  189.749  ?   ?   485.692   17.069 0.000000 17.06852 
1 1 1   -3   -8   21 o  192.142   6.8425  424.103   30.091  434.984   42.596  413.265   42.515  194.391   9.5883  189.443   9.8231 4.947876 13.72690 
1 1 1   -3   -8   22 o  191.479   6.8460  421.295   30.002  461.727   42.510  381.167   42.350  200.269   9.2846  181.830   10.201 18.43906 13.79348 
1 1 1   -3   -8   23 o  482.102   11.972  2676.32  132.316  2697.01  187.096  2655.61  187.151  482.569   16.939  478.806   17.078 3.763367 24.05344 
1 1 1   -3   -8   24 o  295.580   8.4355  1005.00   57.100  983.970   80.716  1026.07   80.788  291.921   12.088  298.154   11.843 -6.233032 16.92252 
1 1 1   -3   -8   25 o  506.280   12.491  2959.10  144.972  2927.77  205.027  2990.43  205.016  501.422   17.865  506.852   17.672 -5.429352 25.12845 
1 1 1   -3   -8   26 o  213.756   10.111  527.727   49.403  527.727   49.403   0.0000   0.0000  213.756   10.111  ?   ?  0.000000 10.11051 
1 1 1   -3   -8   27 o  398.716   14.756  1848.94  134.644  1848.94  134.644   0.0000   0.0000  398.716   14.756  ?   ?  0.000000 14.75622 
1 1 1   -3   -8   28 o  207.382   7.0490  495.298   33.463  480.844   47.335  509.738   47.314  203.810   10.163  209.919   9.8594 -6.108429 14.15975 
1 1 1   -3   -8   29 o   95.941   6.1736  106.274   13.506  106.979   19.372  105.607   18.840   95.887   8.9148   95.295   8.7207 0.5911560 12.47097 
1 1 1   -3   -8   30 o   84.823   6.2588   83.216   12.085   98.085   17.415   69.406   16.783   91.833   8.3638   76.879   9.7413 14.95477 12.83923 
1 1 1   -3   -8   31 o  129.303   8.8570  194.070   26.095   0.0000   0.0000  194.070   26.095  ?   ?   129.303   8.8570 0.000000 8.857037 
1 1 1   -3   -8   32 o  155.808   9.1577  281.892   32.565   0.0000   0.0000  281.892   32.565  ?   ?   155.808   9.1577 0.000000 9.157696 
1 1 1   -3   -8   33 o  186.682   6.8234  402.470   29.152  377.293   41.332  427.395   41.125  179.948   10.059  191.755   9.3838 -11.80655 13.75663 
1 1 1   -3   -8   34 o  153.195   6.4948  271.198   22.757  275.367   32.463  267.169   31.912  153.736   9.2539  151.426   9.2368 2.309219 13.07492 
1 1 1   -3   -8   35 o   58.196   6.8841   39.691   9.0065   34.486   12.789   44.813   12.686   53.359   10.826   61.377   9.3078 -8.017685 14.27681 
1 1 1   -3   -8   36 f   94.743   8.8344  105.617   18.966   0.0000   0.0000  105.617   18.966  ?   ?    94.743   8.8344 0.000000 8.834359 
1 1 1   -3   -8   37 o  109.321   6.1974  138.993   15.468  144.158   22.045  133.985   21.709  110.553   8.7700  106.486   8.9765 4.067429 12.54957 
1 1 1   -3   -8   38 o  113.304   8.9734  152.430   23.118  152.430   23.118   0.0000   0.0000  113.304   8.9734  ?   ?  0.000000 8.973433 
1 1 1   -3   -8   39 f  103.848   9.0142  129.083   21.247  129.083   21.247   0.0000   0.0000  103.848   9.0142  ?   ?  0.000000 9.014199 
1 1 1   -3   -8   40 o   31.032   10.200   11.376   8.3917   0.0000   0.0000   11.376   8.3917  ?   ?    31.032   10.200 0.000000 10.19967 
1 1 1   -3   -8   41 o   52.336   7.8030   33.285   9.0762   36.792   11.658   27.888   14.462   54.291   9.7237   46.006   13.090 8.285549 16.30638 
1 1 1   -3   -8   42 o   55.384   11.413   39.851   14.009   0.0000   0.0000   39.851   14.009  ?   ?    55.384   11.413 0.000000 11.41322 
1 1 1   -3   -8   43 o  134.098   6.6539  214.747   20.391  187.550   28.513  243.217   29.173  121.945   10.296  140.304   9.1195 -18.35854 13.75373 
1 1 1   -3   -8   44 o  106.930   6.5422  137.145   15.960  118.862   21.828  158.146   23.395   96.734   9.9868  112.539   9.1472 -15.80495 13.54275 
1 1 1   -3   -8   45 o   45.688   9.0553   26.954   9.1490   34.382   12.676   18.878   13.218   50.332   11.268   37.187   12.804 13.14574 17.05583 
1 1 1   -3   -8   46 o   30.614   9.9509   12.189   7.9978   13.063   10.166   10.768   12.955   31.811   11.212   31.092   12.289 0.7182503 16.63465 
1 1 1   -3   -7    1 o  212.381   10.097  518.582   49.020  518.582   49.020   0.0000   0.0000  212.381   10.097  ?   ?  0.000000 10.09735 
1 1 1   -3   -7    2 o  539.873   18.656  3353.99  230.542  3353.99  230.542   0.0000   0.0000  539.873   18.656  ?   ?  0.000000 18.65570 
1 1 1   -3   -7    3 o  916.539   21.136  9664.57  444.085  9618.66  628.488  9710.34  627.575  912.141   30.098  916.531   29.909 -4.389893 42.43116 
1 1 1   -3   -7    4 o  843.662   19.494  8185.99  377.027  8869.07  533.675  7505.35  532.719  876.493   26.591  805.702   28.889 70.79150 39.26358 
1 1 1   -3   -7    5 o  323.114   8.8844  1198.51   65.746  1161.70   93.275  1234.86   92.687  317.842   12.828  327.751   12.358 -9.908539 17.81216 
1 1 1   -3   -7    6 o  237.028   7.4144  644.996   40.239  594.030   57.127  695.179   56.687  227.233   10.999  245.926   10.076 -18.69359 14.91696 
1 1 1   -3   -7    7 o  404.632   14.733  1884.47  136.435   0.0000   0.0000  1884.47  136.435  ?   ?   404.632   14.733 0.000000 14.73303 
1 1 1   -3   -7    8 o  688.752   23.095  5486.89  364.144   0.0000   0.0000  5486.89  364.144  ?   ?   688.752   23.095 0.000000 23.09541 
1 1 1   -3   -7    9 o  233.056   7.3535  623.722   39.238  575.304   55.649  671.596   55.335  223.562   10.891  241.661   10.010 -18.09941 14.79246 
1 1 1   -3   -7   10 o   70.010   5.7016   56.580   9.0716   47.608   12.889   65.389   12.771   63.773   9.0715   75.124   7.5161 -11.35146 11.78069 
1 1 1   -3   -7   11 o  475.870   11.801  2600.19  128.743  2584.42  182.255  2615.89  181.885  473.705   16.810  476.602   16.673 -2.897614 23.67601 
1 1 1   -3   -7   12 o  686.955   16.171  5423.32  254.664  5580.84  360.359  5266.17  359.939  695.625   22.628  675.586   23.275 20.03864 32.46161 
1 1 1   -3   -7   13 o  714.384   16.754  5863.22  274.374  5860.92  388.222  5865.53  387.825  713.017   23.784  713.304   23.750 -0.2865601 33.61195 
1 1 1   -3   -7   14 o  183.070   6.6173  384.779   27.726  374.060   39.344  395.353   39.078  180.337   9.5508  185.433   9.2216 -5.096344 13.27615 
1 1 1   -3   -7   16 o  641.985   21.621  4746.48  317.747  4746.48  317.747   0.0000   0.0000  641.985   21.621  ?   ?  0.000000 21.62108 
1 1 1   -3   -7   17 o  268.759   7.9423  829.100   48.880  759.698   69.121  898.524   69.132  257.026   11.762  279.634   10.805 -22.60861 15.97143 
1 1 1   -3   -7   18 o  561.810   19.240  3635.15  247.433   0.0000   0.0000  3635.15  247.433  ?   ?   561.810   19.240 0.000000 19.24026 
1 1 1   -3   -7   19 o  673.461   15.898  5214.06  245.451  5481.53  347.223  4946.90  347.017  689.244   22.004  654.497   23.165 34.74731 31.94945 
1 1 1   -3   -7   20 o  248.019   10.813  707.604   61.334   0.0000   0.0000  707.604   61.334  ?   ?   248.019   10.813 0.000000 10.81333 
1 1 1   -3   -7   21 o  395.748   14.553  1804.72  131.805   0.0000   0.0000  1804.72  131.805  ?   ?   395.748   14.553 0.000000 14.55303 
1 1 1   -3   -7   22 o  564.647   13.654  3670.98  176.747  3728.08  249.963  3613.89  249.952  567.446   19.243  558.589   19.549 8.857605 27.43155 
1 1 1   -3   -7   23 o  294.653   8.4182  998.105   56.805  996.596   80.360  999.612   80.308  293.990   11.948  294.439   11.922 -0.4489441 16.87933 
1 1 1   -3   -7   24 o  167.248   6.5440  321.618   25.042  318.101   35.481  325.109   35.348  166.060   9.3581  167.900   9.2191 -1.840408 13.13645 
1 1 1   -3   -7   25 o  258.533   7.8096  768.883   46.233  826.374   65.394  711.433   65.371  267.624   10.680  248.146   11.523 19.47810 15.71150 
1 1 1   -3   -7   26 o   79.176   6.1603   72.428   11.093   82.383   15.683   62.458   15.694   84.236   8.2260   73.027   9.6074 11.20907 12.64790 
1 1 1   -3   -7   27 o  278.347   11.596  896.587   73.834  896.587   73.834   0.0000   0.0000  278.347   11.596  ?   ?  0.000000 11.59638 
1 1 1   -3   -7   28 o  133.804   8.8537  207.221   27.005  207.221   27.005   0.0000   0.0000  133.804   8.8537  ?   ?  0.000000 8.853717 
1 1 1   -3   -7   29 f  249.182   7.6850  715.765   43.847  708.735   62.086  722.760   61.933  247.226   10.982  249.700   10.845 -2.474136 15.43455 
1 1 1   -3   -7   30 o   86.812   6.1273   87.104   12.116   81.823   17.123   92.399   17.146   83.701   9.0684   89.098   8.4974 -5.396721 12.42745 
1 1 1   -3   -7   31 o  251.560   7.7497  730.394   44.639  715.533   63.168  745.218   63.089  248.076   11.136  253.257   10.892 -5.180344 15.57701 
1 1 1   -3   -7   32 o  168.773   9.3359  330.648   35.980   0.0000   0.0000  330.648   35.980  ?   ?   168.773   9.3359 0.000000 9.335852 
1 1 1   -3   -7   33 o  221.955   10.406  573.736   52.799   0.0000   0.0000  573.736   52.799  ?   ?   221.955   10.406 0.000000 10.40575 
1 1 1   -3   -7   34 o  211.831   10.263  523.406   49.689  523.406   49.689   0.0000   0.0000  211.831   10.263  ?   ?  0.000000 10.26278 
1 1 1   -3   -7   35 o   44.871   8.3108   24.085   8.2341   23.212   11.661   24.952   11.628   43.699   11.490   45.273   11.253 -1.573498 16.08284 
1 1 1   -3   -7   36 o   74.600   6.3641   64.822   10.780   66.714   15.325   62.968   15.166   75.084   9.0883   72.864   9.2902 2.219635 12.99636 
1 1 1   -3   -7   37 o  134.290   6.3265  209.539   19.422  201.374   27.639  217.502   27.297  130.626   9.2904  135.976   8.8042 -5.349472 12.79945 
1 1 1   -3   -7   38 o   31.840   8.5821   12.332   6.4052   26.374   9.1140  -1.3716   9.0037   46.599   8.8552   21.826   9.5286 24.77339 13.00806 
1 1 1   -3   -7   40 o  110.467   9.0820  146.866   22.796  146.866   22.796   0.0000   0.0000  110.467   9.0820  ?   ?  0.000000 9.082039 
1 1 1   -3   -7   41 o   10.481   5.0539  -5.5208   3.6265 -21.8174   6.1976   2.9644   4.4720   10.275   5.2069   18.973   7.2988 -8.697618 8.965734 
1 1 1   -3   -7   42 o   57.346   7.4522   39.855   9.5653   42.982   12.097   34.639   15.624   58.755   9.2898   50.721   13.283 8.034405 16.20899 
1 1 1   -3   -7   43 o   93.287   9.8015  108.930   20.648   0.0000   0.0000  108.930   20.648  ?   ?    93.287   9.8015 0.000000 9.801526 
1 1 1   -3   -7   44 o   51.562   8.9531   33.566   10.199   28.768   13.746   39.442   15.212   45.796   12.667   53.806   12.562 -8.010742 17.83985 
1 1 1   -3   -7   45 f   35.914   9.4946   16.898   7.9345   15.290   10.525   19.015   12.076   34.130   11.430   37.384   12.232 -3.253975 16.74146 
1 1 1   -3   -7   46 o   16.084   7.5311  -5.7749   6.9513 -19.4860   8.6329   19.505   11.722   13.964   6.9405   37.484   12.036 -23.51999 13.89338 
1 1 1   -3   -6    1 o  551.629   13.439  3492.65  169.946  3165.76  240.954  3816.22  239.731  524.360   20.082  576.006   18.178 -51.64545 27.08734 
1 1 1   -3   -6    2 o  925.242   30.367  9891.29  643.233  9891.29  643.233   0.0000   0.0000  925.242   30.367  ?   ?  0.000000 30.36704 
1 1 1   -3   -6    3 o  442.428   15.875  2250.86  160.750  2250.86  160.750   0.0000   0.0000  442.428   15.875  ?   ?  0.000000 15.87501 
1 1 1   -3   -6    4 o  576.672   13.875  3817.77  183.427  3790.86  259.824  3844.52  258.987  573.833   19.781  577.911   19.577 -4.077515 27.83051 
1 1 1   -3   -6    5 o  1452.43   33.055 24414.21  1100.61 24614.68  1556.96 24213.98  1556.04  1450.65   46.880  1438.55   47.248 12.09485 66.55936 
1 1 1   -3   -6    6 o  885.872   20.526  9033.03  416.841  8316.23  589.904  9747.88  589.100  847.349   30.418  918.183   28.020 -70.83368 41.35643 
1 1 1   -3   -6    7 o   55.684   5.6595   35.921   7.1242   44.777   10.257   27.666   9.9026   62.049   7.3538   48.295   9.2815 13.75414 11.84164 
1 1 1   -3   -6    8 o   16.925   6.7245   1.6755   3.8986   0.0000   0.0000   1.6755   3.8986  ?   ?    16.925   6.7245 0.000000 6.724534 
1 1 1   -3   -6    9 o  319.869   12.479  1177.36   91.330   0.0000   0.0000  1177.36   91.330  ?   ?   319.869   12.479 0.000000 12.47889 
1 1 1   -3   -6   10 o  192.589   6.7456  425.954   29.736  431.132   42.187  420.842   41.920  193.574   9.5362  191.241   9.5925 2.333923 13.52606 
1 1 1   -3   -6   11 o  248.841   7.6024  710.970   43.318  672.298   61.391  749.315   61.131  241.733   11.108  255.281   10.468 -13.54845 15.26318 
1 1 1   -3   -6   12 o  885.436   20.465  9026.69  415.392  9059.95  587.661  8993.48  587.246  884.608   29.018  881.327   29.106 3.280823 41.09967 
1 1 1   -3   -6   13 o  413.810   10.578  1965.95  100.261  2021.19  141.997  1911.02  141.587  419.269   14.797  407.633   15.178 11.63593 21.19705 
1 1 1   -3   -6   14 o  777.645   18.107  6948.38  322.799  6904.69  456.714  6992.00  456.298  773.813   25.782  778.729   25.595 -4.916016 36.32920 
1 1 1   -3   -6   15 o  626.319   21.152  4515.75  303.265  4515.75  303.265   0.0000   0.0000  626.319   21.152  ?   ?  0.000000 21.15195 
1 1 1   -3   -6   16 o  766.408   25.395  6772.45  445.555  6772.45  445.555   0.0000   0.0000  766.408   25.395  ?   ?  0.000000 25.39467 
1 1 1   -3   -6   17 o  646.401   21.762  4813.39  322.016  4813.39  322.016   0.0000   0.0000  646.401   21.762  ?   ?  0.000000 21.76185 
1 1 1   -3   -6   18 o  578.771   19.739  3858.00  261.517   0.0000   0.0000  3858.00  261.517  ?   ?   578.771   19.739 0.000000 19.73923 
1 1 1   -3   -6   19 o  329.852   9.0122  1249.17   68.083  1192.91   96.305  1305.39   96.264  322.033   13.072  336.948   12.484 -14.91519 18.07584 
1 1 1   -3   -6   20 o  204.935   7.0035  482.280   32.855  481.209   46.606  483.338   46.322  204.515   9.9708  204.974   9.8871 -0.4594574 14.04181 
1 1 1   -3   -6   21 o  578.896   19.816  3872.33  262.589   0.0000   0.0000  3872.33  262.589  ?   ?   578.896   19.816 0.000000 19.81608 
1 1 1   -3   -6   22 o  104.091   8.6836  125.269   20.533   0.0000   0.0000  125.269   20.533  ?   ?   104.091   8.6836 0.000000 8.683619 
1 1 1   -3   -6   23 f  147.094   6.3494  248.754   21.360  250.213   30.329  247.319   30.087  147.299   9.0251  146.444   9.0057 0.8556824 12.74971 
1 1 1   -3   -6   24 o  326.086   8.9768  1223.21   67.041  1262.07   94.866  1184.45   94.755  330.666   12.537  320.250   12.933 10.41687 18.01271 
1 1 1   -3   -6   25 o  171.928   6.5814  339.931   25.892  370.292   36.683  309.791   36.549  179.210   8.9575  163.779   9.7793 15.43172 13.26163 
1 1 1   -3   -6   26 f  262.703   7.8857  794.179   47.436  849.131   67.174  739.516   66.997  271.180   10.827  252.905   11.586 18.27559 15.85796 
1 1 1   -3   -6   27 o  301.149   8.5486  1044.66   58.957  1097.83   83.431  991.620   83.326  308.036   11.837  292.586   12.451 15.44974 17.17990 
1 1 1   -3   -6   28 o  224.138   7.2920  578.505   37.418  572.023   52.990  584.952   52.845  222.343   10.425  224.876   10.278 -2.533264 14.63983 
1 1 1   -3   -6   29 o  108.929   8.6898  137.660   21.520  137.660   21.520   0.0000   0.0000  108.929   8.6898  ?   ?  0.000000 8.689779 
1 1 1   -3   -6   30 o  310.269   8.7369  1111.70   62.082  1140.35   87.908  1083.20   87.687  313.120   12.270  305.053   12.566 8.067139 17.56308 
1 1 1   -3   -6   31 o  184.219   6.7758  391.248   28.566  352.674   40.492  429.468   40.306  174.244   10.182  192.570   9.1565 -18.32642 13.69324 
1 1 1   -3   -6   32 o   37.171   8.5924   16.599   7.1753   20.559   10.703   13.366   9.6701   41.365   11.070   34.260   10.924 7.104187 15.55237 
1 1 1   -3   -6   33 o  184.829   9.6733  397.174   40.844   0.0000   0.0000  397.174   40.844  ?   ?   184.829   9.6733 0.000000 9.673324 
1 1 1   -3   -6   35 o  169.092   6.6672  330.755   25.794  315.995   36.537  345.419   36.418  164.417   9.7373  172.081   9.2660 -7.663864 13.44150 
1 1 1   -3   -6   36 o  150.329   6.4538  261.837   22.189  272.243   31.710  251.852   31.061  152.492   9.1125  146.589   9.2909 5.902908 13.01373 
1 1 1   -3   -6   37 o   67.426   9.5457   54.397   14.343   54.397   14.343   0.0000   0.0000   67.426   9.5457  ?   ?  0.000000 9.545672 
1 1 1   -3   -6   38 o  200.457   7.1311  469.322   32.718  457.513   46.631  480.773   45.918  195.861   10.423  201.106   9.9912 -5.244690 14.43821 
1 1 1   -3   -6   39 f  105.088   6.1925  129.095   14.852  141.440   21.321  117.457   20.701  109.057   8.5978   99.052   9.2225 10.00483 12.60859 
1 1 1   -3   -6   40 o  157.307   9.6292  298.185   34.558  298.185   34.558   0.0000   0.0000  157.307   9.6292  ?   ?  0.000000 9.629157 
1 1 1   -3   -6   41 o   18.113   7.6975   0.3940   5.5779   0.3940   5.5779   0.0000   0.0000   18.113   7.6975  ?   ?  0.000000 7.697535 
1 1 1   -3   -6   42 o  107.132   6.5591  136.207   16.031  119.100   21.785  156.416   23.677   98.103   9.8183  113.003   9.2200 -14.89999 13.46880 
1 1 1   -3   -6   43 o   31.748   8.1543   12.648   5.9655   19.303   7.1427  -2.6985   10.847   39.294   8.1950   22.729   10.163 16.56524 13.05526 
1 1 1   -3   -6   44 f   32.906   12.398   12.282   12.735   0.0000   0.0000   12.282   12.735  ?   ?    32.906   12.398 0.000000 12.39763 
1 1 1   -3   -6   45 o   16.609   7.5339  -2.8100   6.2105  -7.1526   7.9315   4.0717   9.9845   16.942   7.9681   25.284   10.492 -8.341879 13.17436 
1 1 1   -3   -6   46 o   25.152   9.1520   7.1430   6.8320   16.142   8.4340 -10.0322   11.652   34.831   10.024   20.206   9.5502 14.62513 13.84498 
1 1 1   -3   -5    1 f  349.613   9.5135  1403.01   76.177  1200.58  108.184  1602.08  107.283  323.048   14.646  373.428   12.550 -50.38007 19.28767 
1 1 1   -3   -5    2 f  951.360   21.981 10411.96  479.391  9722.37  678.615 11098.90  677.310  916.832   32.338  980.222   30.177 -63.38934 44.23156 
1 1 1   -3   -5    3 o  607.290   20.676  4245.73  287.432  4245.73  287.432   0.0000   0.0000  607.290   20.676  ?   ?  0.000000 20.67638 
1 1 1   -3   -5    4 o  527.803   18.316  3205.12  221.278  3205.12  221.278   0.0000   0.0000  527.803   18.316  ?   ?  0.000000 18.31584 
1 1 1   -3   -5    5 o  683.033   16.114  5359.01  252.319  5285.75  357.271  5431.91  356.396  677.203   23.047  686.573   22.675 -9.370239 32.33119 
1 1 1   -3   -5    6 o  1189.18   27.255 16319.80  743.015 14620.87  1051.20 18016.04  1050.36  1120.08   41.008  1245.45   36.829 -125.3678 55.11865 
1 1 1   -3   -5    7 o  497.359   12.258  2839.90  139.763  2726.55  198.051  2952.35  197.260  486.582   17.785  506.453   17.014 -19.87112 24.61296 
1 1 1   -3   -5    8 o  519.507   12.698  3099.88  151.230  3093.68  214.246  3106.04  213.499  518.131   18.065  519.182   17.965 -1.050964 25.47728 
1 1 1   -3   -5    9 o  985.295   32.422 11312.48  731.321   0.0000   0.0000 11312.48  731.321  ?   ?   985.295   32.422 0.000000 32.42156 
1 1 1   -3   -5   10 o  579.833   19.805  3881.17  262.872   0.0000   0.0000  3881.17  262.872  ?   ?   579.833   19.805 0.000000 19.80527 
1 1 1   -3   -5   11 o  811.063   18.880  7577.17  351.044  7367.19  496.679  7786.75  496.223  797.199   27.217  819.868   26.436 -22.66907 37.94301 
1 1 1   -3   -5   12 o  555.143   13.425  3539.64  170.851  3468.56  241.826  3610.47  241.413  548.620   19.258  559.808   18.838 -11.18829 26.93961 
1 1 1   -3   -5   13 o  300.758   8.4841  1038.31   58.437  978.452   82.805  1097.70   82.480  291.706   12.411  309.055   11.663 -17.34869 17.03079 
1 1 1   -3   -5   14 o  316.615   12.437  1152.12   90.097  1152.12   90.097   0.0000   0.0000  316.615   12.437  ?   ?  0.000000 12.43723 
1 1 1   -3   -5   15 o  247.384   7.5742  702.417   42.904  693.889   60.845  710.849   60.506  245.704   10.829  248.706   10.637 -3.002228 15.17930 
1 1 1   -3   -5   16 o  794.387   18.472  7251.23  336.397  7097.70  475.948  7404.48  475.525  784.463   26.504  801.363   25.919 -16.90033 37.07095 
1 1 1   -3   -5   18 o  371.454   13.873  1586.47  117.927  1586.47  117.927   0.0000   0.0000  371.454   13.873  ?   ?  0.000000 13.87304 
1 1 1   -3   -5   19 o  614.398   14.659  4336.77  206.462  4195.08  292.089  4478.27  291.874  603.162   21.157  623.332   20.453 -20.16968 29.42719 
1 1 1   -3   -5   20 o  489.841   12.098  2755.56  135.855  2559.81  192.182  2951.10  192.075  471.261   17.821  506.230   16.573 -34.96875 24.33654 
1 1 1   -3   -5   21 o  260.246   7.8489  777.826   46.773  779.165   66.271  776.497   66.025  260.215   11.135  259.770   11.113 0.4447327 15.73164 
1 1 1   -3   -5   22 o  504.984   17.662  2946.65  204.146   0.0000   0.0000  2946.65  204.146  ?   ?   504.984   17.662 0.000000 17.66175 
1 1 1   -3   -5   23 o  283.932   11.670  929.119   75.796   0.0000   0.0000  929.119   75.796  ?   ?   283.932   11.670 0.000000 11.66975 
1 1 1   -3   -5   24 o  146.537   6.3103  246.922   21.148  269.742   29.974  224.302   29.843  152.973   8.5819  139.364   9.3959 13.60899 12.72519 
1 1 1   -3   -5   25 o   93.096   6.0559   99.911   12.854  112.550   18.216   87.376   18.141   98.626   8.1291   86.667   9.2748 11.95918 12.33304 
1 1 1   -3   -5   26 f  385.888   10.108  1716.40   89.337  1743.10  126.450  1689.79  126.235  387.820   14.247  381.776   14.450 6.044495 20.29215 
1 1 1   -3   -5   27 o  172.735   6.6066  343.324   26.113  381.885   37.139  305.621   36.723  181.912   8.9330  162.553   9.9017 19.35893 13.33571 
1 1 1   -3   -5   28 o  227.151   7.3466  594.130   38.206  601.948   54.221  586.420   53.844  228.125   10.395  225.145   10.461 2.980515 14.74748 
1 1 1   -3   -5   29 o  135.765   6.2927  212.360   19.532  221.974   27.737  202.904   27.508  138.482   8.7823  132.322   9.1243 6.159668 12.66417 
1 1 1   -3   -5   30 o  270.343   11.496  848.690   71.082  848.690   71.082   0.0000   0.0000  270.343   11.496  ?   ?  0.000000 11.49582 
1 1 1   -3   -5   31 o   93.010   6.1614   99.948   13.063   90.089   18.808  109.138   18.158   87.781   9.4975   96.922   8.2508 -9.141045 12.58082 
1 1 1   -3   -5   32 o   92.006   6.1358   97.843   12.868   97.967   18.324   97.723   18.074   91.658   8.8298   91.563   8.7156 0.9497070E-01 12.40672 
1 1 1   -3   -5   33 o   37.375   8.2369   16.767   6.8668   10.744   9.8022   22.572   9.6224   31.905   11.024   43.273   9.9133 -11.36712 14.82610 
1 1 1   -3   -5   34 o   81.646   9.1166   78.207   16.773   0.0000   0.0000   78.207   16.773  ?   ?    81.646   9.1166 0.000000 9.116630 
1 1 1   -3   -5   35 o  218.426   10.330  557.880   51.580   0.0000   0.0000  557.880   51.580  ?   ?   218.426   10.330 0.000000 10.33031 
1 1 1   -3   -5   36 o  140.541   9.2240  231.385   29.554  231.385   29.554   0.0000   0.0000  140.541   9.2240  ?   ?  0.000000 9.223982 
1 1 1   -3   -5   37 o  125.770   6.3624  183.746   18.284  190.705   26.262  177.200   25.472  127.281   9.0598  122.646   9.1250 4.634842 12.85866 
1 1 1   -3   -5   38 o   24.415   9.4829   4.6183   7.6022   0.0000   0.0000   4.6183   7.6022  ?   ?    24.415   9.4829 0.000000 9.482875 
1 1 1   -3   -5   39 o   98.332   6.2137  113.048   13.935   94.111   20.038  130.784   19.393   88.253   10.085  105.091   8.1123 -16.83842 12.94319 
1 1 1   -3   -5   40 o   63.390   6.4075   47.457   9.1836   43.885   12.627   51.468   13.380   59.890   9.5153   65.066   9.2291 -5.176792 13.25580 
1 1 1   -3   -5   41 o   95.721   8.9974  110.997   19.512  110.997   19.512   0.0000   0.0000   95.721   8.9974  ?   ?  0.000000 8.997374 
1 1 1   -3   -5   42 o   36.970   9.8892   17.358   8.5446   17.358   8.5446   0.0000   0.0000   36.970   9.8892  ?   ?  0.000000 9.889211 
1 1 1   -3   -5   43 o   58.247   7.8212   41.450   10.180   36.268   13.735   47.765   15.163   52.523   11.707   60.721   11.309 -8.198242 16.27692 
1 1 1   -3   -5   44 o   45.359   8.7692   25.942   8.7886   33.999   12.167   17.151   12.709   51.067   10.734   36.566   12.556 14.50087 16.51924 
1 1 1   -3   -5   45 o   50.829   12.804   36.077   14.910   0.0000   0.0000   36.077   14.910  ?   ?    50.829   12.804 0.000000 12.80434 
1 1 1   -3   -5   46 o   31.360   11.588   11.945   11.020   0.0000   0.0000   11.945   11.020  ?   ?    31.360   11.588 0.000000 11.58812 
1 1 1   -3   -4    1 o  929.349   30.533  9979.17  649.619   0.0000   0.0000  9979.17  649.619  ?   ?   929.349   30.533 0.000000 30.53310 
1 1 1   -3   -4    2 o  469.288   16.665  2532.74  179.001   0.0000   0.0000  2532.74  179.001  ?   ?   469.288   16.665 0.000000 16.66508 
1 1 1   -3   -4    3 o  314.903   8.8353  1138.20   63.718  1126.72   90.615  1149.42   89.616  313.084   12.651  316.246   12.385 -3.162262 17.70450 
1 1 1   -3   -4    4 o  238.029   10.728  651.300   58.390  651.300   58.390   0.0000   0.0000  238.029   10.728  ?   ?  0.000000 10.72816 
1 1 1   -3   -4    5 o  105.817   8.4200  129.228   20.257  129.228   20.257   0.0000   0.0000  105.817   8.4200  ?   ?  0.000000 8.419970 
1 1 1   -3   -4    6 o  666.568   15.775  5103.80  241.047  5004.74  341.375  5202.29  340.411  658.936   22.633  671.911   22.130 -12.97528 31.65408 
1 1 1   -3   -4    7 o  996.155   22.901 11433.59  522.973 11387.49  740.072 11479.57  739.121  990.984   32.621  995.048   32.445 -4.064148 46.00924 
1 1 1   -3   -4    8 o  636.302   15.118  4653.44  220.525  4740.52  312.329  4566.88  311.411  641.028   21.283  629.099   21.625 11.92853 30.34195 
1 1 1   -3   -4    9 o  564.762   13.644  3665.73  176.643  3588.18  250.220  3742.77  249.404  557.627   19.604  569.618   19.127 -11.99091 27.38906 
1 1 1   -3   -4   10 o  541.903   18.683  3387.92  231.751   0.0000   0.0000  3387.92  231.751  ?   ?   541.903   18.683 0.000000 18.68322 
1 1 1   -3   -4   11 o  441.806   15.784  2248.04  159.607   0.0000   0.0000  2248.04  159.607  ?   ?   441.806   15.784 0.000000 15.78413 
1 1 1   -3   -4   12 o  964.304   22.220 10719.78  491.188 10524.81  694.967 10914.40  694.323  952.103   31.886  969.818   31.271 -17.71552 44.66046 
1 1 1   -3   -4   13 o  565.316   19.382  3680.00  250.811  3680.00  250.811   0.0000   0.0000  565.316   19.382  ?   ?  0.000000 19.38204 
1 1 1   -3   -4   14 o  736.823   17.240  6236.86  291.210  6211.54  412.137  6262.12  411.530  734.082   24.525  737.091   24.388 -3.009094 34.58695 
1 1 1   -3   -4   15 o  801.781   18.628  7386.21  342.388  7389.83  484.530  7382.60  483.889  800.576   26.437  800.188   26.415 0.3883057 37.37210 
1 1 1   -3   -4   16 o  949.998   31.057 10426.72  675.460   0.0000   0.0000 10426.72  675.460  ?   ?   949.998   31.057 0.000000 31.05719 
1 1 1   -3   -4   17 o  662.975   15.675  5047.72  238.231  4955.29  337.193  5139.83  336.627  655.837   22.461  668.018   22.012 -12.18097 31.44843 
1 1 1   -3   -4   18 o  1088.37   35.516 13742.21  884.957 13742.21  884.957   0.0000   0.0000  1088.37   35.516  ?   ?  0.000000 35.51624 
1 1 1   -3   -4   19 f  287.657   11.750  951.401   77.320  951.401   77.320   0.0000   0.0000  287.657   11.750  ?   ?  0.000000 11.74977 
1 1 1   -3   -4   20 f  931.095   21.496  9995.33  458.824  9821.52  649.112 10168.89  648.640  919.636   30.833  935.994   30.269 -16.35815 43.20786 
1 1 1   -3   -4   21 o  666.605   15.794  5114.11  241.359  4853.58  341.504  5374.12  341.164  647.526   23.043  681.736   21.858 -34.21057 31.76057 
1 1 1   -3   -4   22 o  135.160   6.2949  210.025   19.451  206.191   27.953  213.622   27.083  133.689   9.1767  136.129   8.7245 -2.440002 12.66203 
1 1 1   -3   -4   23 o  239.783   10.665  662.362   58.478   0.0000   0.0000  662.362   58.478  ?   ?   239.783   10.665 0.000000 10.66499 
1 1 1   -3   -4   24 o  101.095   8.5698  118.272   19.674   0.0000   0.0000  118.272   19.674  ?   ?   101.095   8.5698 0.000000 8.569811 
1 1 1   -3   -4   25 o  292.973   8.4018  987.438   56.371  978.347   79.835  996.476   79.605  291.071   11.990  293.786   11.844 -2.715118 16.85371 
1 1 1   -3   -4   26 o  161.987   6.4701  301.838   23.978  328.164   34.045  275.925   33.777  168.665   8.8358  154.526   9.5821 14.13895 13.03409 
1 1 1   -3   -4   27 o  189.781   6.8350  414.408   29.688  391.712   42.098  436.862   41.874  184.096   10.013  194.535   9.4175 -10.43898 13.74573 
1 1 1   -3   -4   28 o  133.202   6.2282  204.319   18.966  219.409   26.857  189.309   26.786  137.771   8.5456  127.842   9.2013 9.928642 12.55750 
1 1 1   -3   -4   29 o  185.215   6.7794  395.075   28.737  378.015   40.719  412.004   40.561  180.685   9.8679  188.741   9.4041 -8.055740 13.63129 
1 1 1   -3   -4   30 o  174.419   6.6611  350.506   26.585  337.327   37.681  363.568   37.514  170.613   9.6737  177.223   9.2658 -6.609512 13.39536 
1 1 1   -3   -4   31 o  240.109   10.839  669.367   59.506  669.367   59.506   0.0000   0.0000  240.109   10.839  ?   ?  0.000000 10.83863 
1 1 1   -3   -4   32 o   79.493   9.3534   74.067   16.719   74.067   16.719   0.0000   0.0000   79.493   9.3534  ?   ?  0.000000 9.353384 
1 1 1   -3   -4   33 o  113.051   8.9249  148.770   22.942  148.770   22.942   0.0000   0.0000  113.051   8.9249  ?   ?  0.000000 8.924853 
1 1 1   -3   -4   34 o  307.443   12.574  1108.25   88.431  1108.25   88.431   0.0000   0.0000  307.443   12.574  ?   ?  0.000000 12.57352 
1 1 1   -3   -4   36 o  212.917   10.277  532.088   50.014   0.0000   0.0000  532.088   50.014  ?   ?   212.917   10.277 0.000000 10.27689 
1 1 1   -3   -4   37 o   94.712   8.7316  105.726   18.745   0.0000   0.0000  105.726   18.745  ?   ?    94.712   8.7316 0.000000 8.731570 
1 1 1   -3   -4   38 o  157.404   6.5677  288.546   23.647  265.583   33.777  310.620   33.117  149.495   9.9117  162.248   8.9382 -12.75246 13.34662 
1 1 1   -3   -4   39 o  170.451   6.7517  339.751   26.330  306.175   37.494  372.421   36.984  159.709   10.296  177.027   9.1442 -17.31784 13.77008 
1 1 1   -3   -4   40 o   65.879   6.7439   51.354   10.041   38.292   13.629   66.866   14.851   55.279   11.140   74.482   8.8720 -19.20323 14.24118 
1 1 1   -3   -4   41 o  159.243   6.6955  298.901   24.388  261.470   34.732  335.306   34.252  146.066   10.441  166.862   8.9875 -20.79544 13.77663 
1 1 1   -3   -4   42 o  103.173   9.7167  131.059   22.711  131.059   22.711   0.0000   0.0000  103.173   9.7167  ?   ?  0.000000 9.716736 
1 1 1   -3   -4   43 o   47.104   11.232   28.974   11.957   28.974   11.957   0.0000   0.0000   47.104   11.232  ?   ?  0.000000 11.23189 
1 1 1   -3   -4   44 o   26.796   9.3152   8.2940   7.0029   14.102   8.4341  -4.5996   12.566   33.264   10.141   23.580   10.704 9.684229 14.74537 
1 1 1   -3   -4   45 o   57.501   7.5664   40.763   9.7320   37.042   13.412   44.901   14.144   52.511   11.464   58.292   10.987 -5.780460 15.87866 
1 1 1   -3   -4   46 o   64.572   11.633   56.394   16.586   0.0000   0.0000   56.394   16.586  ?   ?    64.572   11.633 0.000000 11.63271 
1 1 1   -3   -3    1 f  924.792   21.387  9836.24  453.419  9910.18  640.656  9762.03  641.809  926.221   30.213  919.196   30.500 7.024841 42.93102 
1 1 1   -3   -3    2 o  781.186   18.263  7012.17  327.061  7079.82  462.030  6944.22  463.041  783.573   25.756  775.969   26.067 7.604553 36.64530 
1 1 1   -3   -3    3 o  523.772   12.861  3148.38  154.423   0.0000   0.0000  3148.38  154.423  ?   ?   523.772   12.861 0.000000 12.86089 
1 1 1   -3   -3    4 o  1161.79   26.541 15552.17  706.891 15703.88  1000.33 15400.84  999.059  1163.84   37.542  1152.43   37.868 11.40894 53.32337 
1 1 1   -3   -3    5 o  692.367   23.250  5523.35  368.511  5523.35  368.511   0.0000   0.0000  692.367   23.250  ?   ?  0.000000 23.25043 
1 1 1   -3   -3    6 o  657.952   22.206  4988.02  334.460  4988.02  334.460   0.0000   0.0000  657.952   22.206  ?   ?  0.000000 22.20618 
1 1 1   -3   -3    7 o  536.420   13.069  3303.58  160.709  3282.13  227.923  3324.78  226.635  533.905   18.651  537.396   18.424 -3.491211 26.21596 
1 1 1   -3   -3    8 f  497.383   12.276  2840.49  139.979  2736.75  198.466  2943.18  197.459  487.437   17.791  505.607   17.060 -18.16949 24.64894 
1 1 1   -3   -3    9 o  485.207   12.032  2703.99  133.830  2581.47  189.758  2825.25  188.774  473.229   17.522  495.231   16.651 -22.00201 24.17200 
1 1 1   -3   -3   10 o  587.724   14.128  3971.37  190.355  3901.00  269.676  4041.25  268.732  581.212   20.271  591.672   19.841 -10.45978 28.36475 
1 1 1   -3   -3   11 o  573.812   19.623  3799.19  257.744   0.0000   0.0000  3799.19  257.744  ?   ?   573.812   19.623 0.000000 19.62269 
1 1 1   -3   -3   13 o  1090.23   24.979 13702.69  624.307 13379.70  883.276 14025.14  882.532  1073.44   35.945  1099.39   35.062 -25.95508 50.21306 
1 1 1   -3   -3   14 o  304.582   8.5706  1064.78   59.783  1004.98   84.849  1123.74   84.247  295.663   12.547  312.727   11.773 -17.06396 17.20518 
1 1 1   -3   -3   15 o  1057.22   34.421 12928.49  833.125   0.0000   0.0000 12928.49  833.125  ?   ?   1057.22   34.421 0.000000 34.42118 
1 1 1   -3   -3   16 o  574.337   13.830  3786.05  182.085  3617.51  257.854  3953.69  257.162  560.633   20.096  586.243   19.161 -25.60956 27.76628 
1 1 1   -3   -3   17 o  597.291   14.290  4095.63  195.671  4118.81  277.079  4072.56  276.364  598.171   20.235  594.791   20.298 3.380249 28.66129 
1 1 1   -3   -3   18 o  503.101   12.380  2905.05  142.788  2677.16  202.231  3131.59  201.637  482.241   18.326  521.783   16.879 -39.54181 24.91508 
1 1 1   -3   -3   19 o  638.206   21.562  4696.03  315.005  4696.03  315.005   0.0000   0.0000  638.206   21.562  ?   ?  0.000000 21.56167 
1 1 1   -3   -3   20 o  489.728   17.209  2762.52  192.905  2762.52  192.905   0.0000   0.0000  489.728   17.209  ?   ?  0.000000 17.20940 
1 1 1   -3   -3   21 o  517.638   12.688  3079.21  150.558  2895.12  213.173  3262.43  212.670  500.849   18.599  531.924   17.464 -31.07407 25.51287 
1 1 1   -3   -3   22 o  539.205   13.131  3344.64  162.314  3320.93  229.809  3368.25  229.286  535.968   18.733  539.820   18.556 -3.852356 26.36704 
1 1 1   -3   -3   23 o  515.744   12.669  3061.94  149.784  2946.03  212.023  3177.43  211.630  504.378   18.368  524.041   17.641 -19.66296 25.46741 
1 1 1   -3   -3   24 o  158.801   9.0902  290.780   32.954   0.0000   0.0000  290.780   32.954  ?   ?   158.801   9.0902 0.000000 9.090154 
1 1 1   -3   -3   25 o  227.276   10.405  595.836   54.066   0.0000   0.0000  595.836   54.066  ?   ?   227.276   10.405 0.000000 10.40451 
1 1 1   -3   -3   26 o  263.290   7.9098  797.601   47.688  833.093   67.621  762.486   67.262  268.620   11.004  256.887   11.450 11.73288 15.88105 
1 1 1   -3   -3   27 o  202.030   6.9757  469.609   32.259  493.210   45.844  446.462   45.401  206.693   9.7023  196.570   10.109 10.12328 14.01172 
1 1 1   -3   -3   28 o  348.008   9.4168  1396.95   75.057  1396.22  106.447  1397.69  105.849  346.799   13.415  347.009   13.331 -0.2098999 18.91194 
1 1 1   -3   -3   29 o  266.003   7.9840  815.544   48.631  815.551   69.070  815.539   68.483  265.249   11.385  265.272   11.287 -0.2343750E-01 16.03206 
1 1 1   -3   -3   30 o  235.629   7.5303  640.018   40.624  601.237   57.810  677.850   57.099  227.607   11.113  241.906   10.320 -14.29942 15.16579 
1 1 1   -3   -3   31 o  237.394   7.5556  649.988   41.066  652.902   58.500  647.157   57.661  237.167   10.788  236.149   10.679 1.018005 15.17963 
1 1 1   -3   -3   32 o  189.188   9.9074  415.468   42.819  415.468   42.819   0.0000   0.0000  189.188   9.9074  ?   ?  0.000000 9.907446 
1 1 1   -3   -3   33 o  184.631   9.8157  396.206   41.396  396.206   41.396   0.0000   0.0000  184.631   9.8157  ?   ?  0.000000 9.815713 
1 1 1   -3   -3   34 o  173.713   6.7407  348.488   26.792  304.865   38.211  390.675   37.577  161.620   10.368  183.430   8.9632 -21.81033 13.70533 
1 1 1   -3   -3   35 o  197.583   7.0473  451.648   31.870  409.918   45.484  491.895   44.668  187.105   10.648  205.441   9.5102 -18.33578 14.27674 
1 1 1   -3   -3   36 o  185.110   9.7089  401.320   41.056   0.0000   0.0000  401.320   41.056  ?   ?   185.110   9.7089 0.000000 9.708927 
1 1 1   -3   -3   37 o  114.832   8.7407  154.997   22.837   0.0000   0.0000  154.997   22.837  ?   ?   114.832   8.7407 0.000000 8.740715 
1 1 1   -3   -3   38 o  168.071   6.6961  329.041   25.748  299.158   36.883  357.448   35.961  158.577   10.200  174.058   9.0434 -15.48119 13.63169 
1 1 1   -3   -3   39 o   7.1950   3.5589  -4.9618   2.1680  -3.9619   2.4164  -9.0889   4.9092   8.4257   4.0780   11.547   5.6392 -3.121735 6.959243 
1 1 1   -3   -3   40 o   20.227   8.0225   2.7533   5.5396  -1.8617   6.8647   11.370   9.3799   18.523   8.1947   31.574   10.789 -13.05098 13.54817 
1 1 1   -3   -3   41 o  110.888   6.5232  144.915   16.509  120.081   22.750  172.540   23.994   98.972   10.172  119.721   8.8042 -20.74902 13.45266 
1 1 1   -3   -3   42 o   30.676   9.6912   11.485   7.6254   24.256   9.5473 -11.0153   12.672   43.808   9.7569   21.560   10.118 22.24850 14.05635 
1 1 1   -3   -3   43 o   23.455   9.6875   2.8742   8.4584   2.8742   8.4584   0.0000   0.0000   23.455   9.6875  ?   ?  0.000000 9.687468 
1 1 1   -3   -3   44 o   28.208   9.9105   9.1955   7.9391   13.992   8.9035  -9.4155   17.539   33.227   10.469   26.339   12.208 6.888027 16.08162 
1 1 1   -3   -3   45 o   50.612   11.215   34.203   12.670   0.0000   0.0000   34.203   12.670  ?   ?    50.612   11.215 0.000000 11.21522 
1 1 1   -3   -3   46 o   44.316   11.782   27.055   12.175   0.0000   0.0000   27.055   12.175  ?   ?    44.316   11.782 0.000000 11.78235 
1 1 1   -3   -2    1 f  363.164   9.8330  1513.92   81.788  1377.47  115.503  1651.13  115.829  346.085   14.591  379.056   13.350 -32.97098 19.77710 
1 1 1   -3   -2    2 o   56.738   5.8801   37.304   7.5374   39.973   10.571   34.544   10.751   58.485   8.1015   54.164   8.9721 4.320667 12.08855 
1 1 1   -3   -2    3 o  1209.99   27.642 16876.08  766.744 16944.51  1083.70 16807.48  1084.98  1208.42   39.171  1203.44   39.381 4.979614 55.54486 
1 1 1   -3   -2    4 o  277.780   8.2453  885.668   52.448   0.0000   0.0000  885.668   52.448  ?   ?   277.780   8.2453 0.000000 8.245287 
1 1 1   -3   -2    5 o  761.888   17.878  6669.33  312.263   0.0000   0.0000  6669.33  312.263  ?   ?   761.888   17.878 0.000000 17.87846 
1 1 1   -3   -2    6 o  441.174   15.956  2238.49  161.106  2238.49  161.106   0.0000   0.0000  441.174   15.956  ?   ?  0.000000 15.95580 
1 1 1   -3   -2    7 o  830.743   27.504  7974.58  523.081  7974.58  523.081   0.0000   0.0000  830.743   27.504  ?   ?  0.000000 27.50439 
1 1 1   -3   -2    8 o  249.291   7.6675  713.468   43.767  736.570   62.531  691.281   61.279  253.104   10.802  245.175   10.930 7.928741 15.36716 
1 1 1   -3   -2    9 o  609.288   14.615  4267.73  204.130  4107.30  289.424  4426.54  287.948  596.386   21.203  619.344   20.308 -22.95850 29.35974 
1 1 1   -3   -2   10 o  273.770   8.0702  860.682   50.593  819.305   72.140  900.733   70.974  266.813   11.824  279.848   11.085 -13.03506 16.20725 
1 1 1   -3   -2   11 o   90.780   8.3114   95.343   17.105   95.343   17.105   0.0000   0.0000   90.780   8.3114  ?   ?  0.000000 8.311359 
1 1 1   -3   -2   12 o  612.209   20.751  4322.73  290.817   0.0000   0.0000  4322.73  290.817  ?   ?   612.209   20.751 0.000000 20.75150 
1 1 1   -3   -2   13 o  279.526   11.471  898.182   73.348   0.0000   0.0000  898.182   73.348  ?   ?   279.526   11.471 0.000000 11.47068 
1 1 1   -3   -2   14 o  891.563   29.248  9179.05  596.973   0.0000   0.0000  9179.05  596.973  ?   ?   891.563   29.248 0.000000 29.24772 
1 1 1   -3   -2   15 o  974.297   22.389 10917.43  500.061 10800.70  707.651 11033.87  706.736  966.864   31.971  977.348   31.585 -10.48407 44.94142 
1 1 1   -3   -2   16 o  653.348   15.496  4900.98  232.089  4655.90  328.664  5144.74  327.784  635.812   22.585  668.554   21.415 -32.74200 31.12328 
1 1 1   -3   -2   17 o  365.590   9.6902  1534.16   81.142  1469.46  115.143  1597.98  114.364  357.507   14.077  372.887   13.400 -15.38013 19.43521 
1 1 1   -3   -2   18 o  1213.21   27.704 16981.50  770.498 16629.72  1090.12 17332.69  1089.18  1195.81   39.822  1221.22   38.955 -25.41565 55.70690 
1 1 1   -3   -2   19 o  681.898   16.114  5343.74  251.896  5053.28  356.645  5632.87  355.827  661.714   23.548  698.929   22.236 -37.21490 32.38776 
1 1 1   -3   -2   20 o  455.436   16.250  2388.27  169.384  2388.27  169.384   0.0000   0.0000  455.436   16.250  ?   ?  0.000000 16.24958 
1 1 1   -3   -2   21 o  215.894   10.221  536.336   50.444  536.336   50.444   0.0000   0.0000  215.894   10.221  ?   ?  0.000000 10.22119 
1 1 1   -3   -2   22 o  457.604   11.502  2408.35  120.561  2346.12  170.821  2470.11  170.178  450.831   16.556  462.699   16.068 -11.86813 23.07161 
1 1 1   -3   -2   23 o  677.675   16.079  5300.04  249.790  5184.61  353.592  5415.04  352.923  667.440   23.145  682.370   22.592 -14.92963 32.34318 
1 1 1   -3   -2   24 o  175.244   6.6381  353.020   26.620  343.631   37.945  362.118   37.353  172.618   9.6271  177.258   9.2240 -4.639465 13.33283 
1 1 1   -3   -2   25 o  195.052   9.7209  438.771   43.330   0.0000   0.0000  438.771   43.330  ?   ?   195.052   9.7209 0.000000 9.720925 
1 1 1   -3   -2   26 o  214.686   10.137  531.949   49.749   0.0000   0.0000  531.949   49.749  ?   ?   214.686   10.137 0.000000 10.13697 
1 1 1   -3   -2   27 o  317.197   8.8637  1158.92   64.390  1130.78   91.485  1186.55   90.642  312.490   12.798  320.222   12.371 -7.732452 17.79939 
1 1 1   -3   -2   28 o  254.837   7.8084  747.907   45.563  763.308   64.882  732.923   63.998  256.848   11.045  251.659   11.121 5.189728 15.67352 
1 1 1   -3   -2   29 o  206.013   7.0732  488.803   33.355  538.134   47.643  441.378   46.713  215.736   9.6578  195.183   10.478 20.55325 14.25024 
1 1 1   -3   -2   30 o  333.661   9.1781  1285.80   70.137  1335.01   99.810  1237.80   98.577  338.760   12.876  326.046   13.216 12.71347 18.45129 
1 1 1   -3   -2   31 o  222.381   7.3301  570.203   37.318  570.929   53.357  569.509   52.212  221.832   10.522  221.610   10.306 0.2223053 14.72826 
1 1 1   -3   -2   32 o  244.087   7.6610  687.607   42.815  701.906   61.201  673.903   59.917  245.762   10.890  240.803   10.882 4.959503 15.39522 
1 1 1   -3   -2   33 o   93.102   8.9131  101.156   18.791  101.156   18.791   0.0000   0.0000   93.102   8.9131  ?   ?  0.000000 8.913073 
1 1 1   -3   -2   34 f  126.579   8.9988  186.508   25.942  186.508   25.942   0.0000   0.0000  126.579   8.9988  ?   ?  0.000000 8.998789 
1 1 1   -3   -2   35 o  126.564   6.2931  185.226   18.202  166.448   25.927  203.477   25.560  119.264   9.5629  132.211   8.4778 -12.94744 12.77974 
1 1 1   -3   -2   36 o  117.412   8.8348  161.364   23.605   0.0000   0.0000  161.364   23.605  ?   ?   117.412   8.8348 0.000000 8.834802 
1 1 1   -3   -2   37 o   54.483   6.9276   34.979   8.4572   27.346   11.644   43.502   12.304   47.209   10.969   60.308   9.1895 -13.09832 14.30958 
1 1 1   -3   -2   38 o  112.677   8.8191  150.032   22.599   0.0000   0.0000  150.032   22.599  ?   ?   112.677   8.8191 0.000000 8.819085 
1 1 1   -3   -2   39 f   86.038   6.3097   86.640   12.358   81.028   17.099   92.778   17.882   82.226   9.2304   88.147   8.9745 -5.921684 12.87402 
1 1 1   -3   -2   40 o   85.597   6.4349   86.102   12.535   63.113   17.434  110.703   18.035   71.480   10.990   96.400   8.2397 -24.92006 13.73619 
1 1 1   -3   -2   41 o  114.154   6.6502  153.667   17.328  155.996   24.087  151.169   24.946  113.501   9.3397  111.376   9.8723 2.124939 13.59016 
1 1 1   -3   -2   42 o   59.206   6.8009   41.941   9.0631   29.946   13.600   51.524   12.156   47.794   12.331   65.056   8.3426 -17.26111 14.88778 
1 1 1   -3   -2   43 o   70.833   8.5858   61.512   13.657   0.0000   0.0000   61.512   13.657  ?   ?    70.833   8.5858 0.000000 8.585812 
1 1 1   -3   -2   44 o   34.823   11.648   15.306   10.932   0.0000   0.0000   15.306   10.932  ?   ?    34.823   11.648 0.000000 11.64818 
1 1 1   -3   -2   45 o   42.694   15.900   25.527   20.820   0.0000   0.0000   25.527   20.820  ?   ?    42.694   15.900 0.000000 15.89974 
1 1 1   -3   -2   46 o   26.728   10.796   5.9957   10.220   0.0000   0.0000   5.9957   10.220  ?   ?    26.728   10.796 0.000000 10.79560 
1 1 1   -3   -1    1 o  292.119   8.6277  979.500   57.714  993.313   81.596  965.670   81.643  293.972   12.134  289.833   12.316 4.138855 17.28904 
1 1 1   -3   -1    2 o  414.849   10.816  1975.68  102.777  1909.60  145.110  2042.19  145.589  407.508   15.562  421.477   15.092 -13.96899 21.67829 
1 1 1   -3   -1    3 o  735.206   17.334  6209.31  292.143  6359.70  412.810  6058.41  413.496  742.881   24.273  724.946   24.918 17.93481 34.78592 
1 1 1   -3   -1    4 o  666.131   15.843  5095.49  241.936  5093.46  341.371  5097.53  342.932  665.013   22.424  665.266   22.519 -0.2526855 31.77944 
1 1 1   -3   -1    5 o  492.611   12.210  2784.54  137.890   0.0000   0.0000  2784.54  137.890  ?   ?   492.611   12.210 0.000000 12.21041 
1 1 1   -3   -1    6 o  836.107   19.450  8037.55  372.802   0.0000   0.0000  8037.55  372.802  ?   ?   836.107   19.450 0.000000 19.44987 
1 1 1   -3   -1    7 o  264.058   11.416  801.674   68.941   0.0000   0.0000  801.674   68.941  ?   ?   264.058   11.416 0.000000 11.41584 
1 1 1   -3   -1    8 o  535.824   18.663  3307.52  228.900  3307.52  228.900   0.0000   0.0000  535.824   18.663  ?   ?  0.000000 18.66330 
1 1 1   -3   -1    9 o  528.184   12.955  3205.10  156.862  3077.93  222.772  3330.16  220.911  516.597   18.842  537.524   17.953 -20.92682 26.02573 
1 1 1   -3   -1   10 o  300.069   8.5570  1034.05   58.803  975.965   83.923  1090.07   82.417  291.180   12.602  307.847   11.700 -16.66666 17.19596 
1 1 1   -3   -1   11 o  629.114   21.401  4570.85  308.204  4570.85  308.204   0.0000   0.0000  629.114   21.401  ?   ?  0.000000 21.40141 
1 1 1   -3   -1   12 o  102.881   5.8547  121.763   13.751  101.189   19.776  141.022   19.134   93.445   9.3576  110.623   7.5911 -17.17865 12.04947 
1 1 1   -3   -1   13 o  811.979   26.811  7614.06  498.378   0.0000   0.0000  7614.06  498.378  ?   ?   811.979   26.811 0.000000 26.81085 
1 1 1   -3   -1   14 o  810.873   26.745  7584.16  496.471   0.0000   0.0000  7584.16  496.471  ?   ?   810.873   26.745 0.000000 26.74466 
1 1 1   -3   -1   15 o  459.885   11.556  2427.89  121.732  2277.06  172.779  2576.56  171.538  444.961   16.969  473.458   15.827 -28.49747 23.20446 
1 1 1   -3   -1   16 o  547.120   13.289  3435.29  166.675  3338.55  236.358  3530.99  235.076  538.669   19.171  554.063   18.534 -15.39349 26.66496 
1 1 1   -3   -1   17 o  714.276   16.800  5860.36  275.093  5663.36  389.712  6056.01  388.372  700.942   24.290  725.006   23.398 -24.06366 33.72598 
1 1 1   -3   -1   18 o  1098.61   25.174 13908.69  633.998 13583.04  897.300 14233.34  895.920  1081.98   36.227  1107.94   35.319 -25.95483 50.59462 
1 1 1   -3   -1   19 o  392.202   10.193  1766.19   91.563  1831.38  130.085  1702.17  128.903  399.058   14.243  384.667   14.644 14.39023 20.42821 
1 1 1   -3   -1   20 o  709.031   16.736  5782.31  272.037  5390.57  385.328  6171.58  384.111  682.779   24.658  731.046   22.948 -48.26703 33.68473 
1 1 1   -3   -1   21 o  483.164   17.093  2691.64  189.032  2691.64  189.032   0.0000   0.0000  483.164   17.093  ?   ?  0.000000 17.09329 
1 1 1   -3   -1   22 o  176.518   9.5173  358.858   38.370  358.858   38.370   0.0000   0.0000  176.518   9.5173  ?   ?  0.000000 9.517306 
1 1 1   -3   -1   23 o  649.861   15.494  4871.59  230.827  4801.12  326.997  4941.58  325.883  642.623   22.230  652.130   21.829 -9.506592 31.15611 
1 1 1   -3   -1   24 o  263.866   7.9342  800.425   47.940  828.887   68.236  772.684   67.366  268.144   11.125  258.842   11.381 9.301483 15.91481 
1 1 1   -3   -1   25 o  322.903   8.9654  1199.80   66.301  1181.27   94.227  1217.97   93.307  319.734   12.882  324.736   12.558 -5.001221 17.98982 
1 1 1   -3   -1   26 o  163.205   9.1394  307.419   34.058   0.0000   0.0000  307.419   34.058  ?   ?   163.205   9.1394 0.000000 9.139409 
1 1 1   -3   -1   27 o  328.749   12.827  1251.31   96.484   0.0000   0.0000  1251.31   96.484  ?   ?   328.749   12.827 0.000000 12.82709 
1 1 1   -3   -1   28 o  754.775   17.941  6660.57  310.425  6736.22  439.720  6585.40  438.299  751.101   25.575  742.382   25.793 8.719055 36.32293 
1 1 1   -3   -1   29 o  380.121   10.051  1669.39   87.507  1701.19  124.435  1638.27  123.082  382.220   14.226  375.027   14.343 7.193451 20.20154 
1 1 1   -3   -1   30 o  194.637   6.9631  436.484   31.019  383.082   44.268  487.998   43.478  181.675   10.676  205.421   9.2564 -23.74635 14.13014 
1 1 1   -3   -1   31 o   92.598   6.1259   99.038   12.931   83.847   18.286  114.231   18.288   84.653   9.5914   99.213   8.1114 -14.55957 12.56139 
1 1 1   -3   -1   32 o  307.537   8.7549  1093.25   61.660  1048.47   87.948  1136.53   86.472  299.728   12.829  312.389   12.098 -12.66089 17.63368 
1 1 1   -3   -1   33 f  349.581   13.726  1433.17  109.782  1433.17  109.782   0.0000   0.0000  349.581   13.726  ?   ?  0.000000 13.72552 
1 1 1   -3   -1   34 o   27.734   9.6359   8.0186   7.4929   8.0186   7.4929   0.0000   0.0000   27.734   9.6359  ?   ?  0.000000 9.635876 
1 1 1   -3   -1   36 o  217.391   7.3510  548.208   36.581  506.859   52.329  587.729   51.159  207.473   11.042  223.985   9.9885 -16.51157 14.88936 
1 1 1   -3   -1   37 o  189.334   6.9609  416.605   30.161  401.654   43.312  430.681   42.026  184.411   10.286  191.331   9.6122 -6.919968 14.07833 
1 1 1   -3   -1   38 o  175.449   6.8712  358.733   27.583  278.362   39.485  435.339   38.549  152.308   11.391  192.330   8.7662 -40.02155 14.37376 
1 1 1   -3   -1   39 o  115.245   8.8713  157.833   23.257   0.0000   0.0000  157.833   23.257  ?   ?   115.245   8.8713 0.000000 8.871284 
1 1 1   -3   -1   40 o  110.143   5.7354  141.596   14.432  160.706   23.790  130.468   18.153  115.869   9.0276  105.004   7.5926 10.86492 11.79597 
1 1 1   -3   -1   41 o   28.270   10.479   8.0369   9.0229   0.0000   0.0000   8.0369   9.0229  ?   ?    28.270   10.479 0.000000 10.47856 
1 1 1   -3   -1   42 o   61.551   8.9206   46.549   12.221   0.0000   0.0000   46.549   12.221  ?   ?    61.551   8.9206 0.000000 8.920564 
1 1 1   -3   -1   43 o   98.402   7.7599  116.701   17.363   0.0000   0.0000  116.701   17.363  ?   ?    98.402   7.7599 0.000000 7.759894 
1 1 1   -3   -1   44 o   69.725   8.7746   60.155   13.716   0.0000   0.0000   60.155   13.716  ?   ?    69.725   8.7746 0.000000 8.774570 
1 1 1   -3   -1   45 o   35.125   11.187   16.121   10.143   0.0000   0.0000   16.121   10.143  ?   ?    35.125   11.187 0.000000 11.18665 
1 1 1   -3   -1   46 o   44.522   16.288   29.520   21.682   0.0000   0.0000   29.520   21.682  ?   ?    44.522   16.288 0.000000 16.28785 
1 1 1   -3    0    1 o  951.906   22.038 10423.09  480.906 10560.77  680.135 10285.44  680.072  956.008   31.075  943.348   31.491 12.65997 44.24218 
1 1 1   -3    0    2 o  916.230   21.242  9654.00  446.169  9867.45  630.860  9440.39  631.097  924.363   29.810  903.960   30.498 20.40302 42.64678 
1 1 1   -3    0    3 o  1146.26   26.291 15136.33  690.851 15933.75  976.683 14337.84  977.339  1172.84   36.370  1111.82   38.403 61.01648 52.89181 
1 1 1   -3    0    4 o  770.106   18.055  6813.96  318.749  6469.59  450.460  7159.31  451.098  748.950   26.277  788.135   24.999 -39.18481 36.26887 
1 1 1   -3    0    5 o  1124.23   25.722 14558.33  662.909 14199.72  936.607 14918.31  938.385  1106.83   36.965  1134.80   36.117 -27.97375 51.68032 
1 1 1   -3    0    6 o  480.094   12.101  2646.77  133.074   0.0000   0.0000  2646.77  133.074  ?   ?   480.094   12.101 0.000000 12.10079 
1 1 1   -3    0    7 o  1147.06   26.222 15178.71  689.539   0.0000   0.0000 15178.71  689.539  ?   ?   1147.06   26.222 0.000000 26.22243 
1 1 1   -3    0    8 o  211.005   10.332  512.169   49.826   0.0000   0.0000  512.169   49.826  ?   ?   211.005   10.332 0.000000 10.33214 
1 1 1   -3    0    9 o  141.014   9.1035  229.133   29.271   0.0000   0.0000  229.133   29.271  ?   ?   141.014   9.1035 0.000000 9.103454 
1 1 1   -3    0   10 o  611.232   20.918  4314.97  292.676  4314.97  292.676   0.0000   0.0000  611.232   20.918  ?   ?  0.000000 20.91812 
1 1 1   -3    0   11 o  347.603   9.4378  1387.65   75.137  1296.69  107.231  1475.38  105.314  335.612   13.968  358.142   12.848 -22.53024 18.97834 
1 1 1   -3    0   12 o  166.908   9.0403  320.539   34.462   0.0000   0.0000  320.539   34.462  ?   ?   166.908   9.0403 0.000000 9.040342 
1 1 1   -3    0   13 o  848.997   19.728  8289.72  383.967  8061.82  544.033  8515.92  541.995  835.262   28.454  858.700   27.569 -23.43774 39.61881 
1 1 1   -3    0   14 o  130.667   8.4919  196.629   25.299   0.0000   0.0000  196.629   25.299  ?   ?   130.667   8.4919 0.000000 8.491949 
1 1 1   -3    0   15 o  810.031   26.707  7564.53  495.252   0.0000   0.0000  7564.53  495.252  ?   ?   810.031   26.707 0.000000 26.70667 
1 1 1   -3    0   16 o  520.429   12.767  3107.99  152.318  2987.45  216.240  3226.69  214.591  509.587   18.541  529.708   17.696 -20.12048 25.63099 
1 1 1   -3    0   17 o  347.827   9.4007  1388.68   74.890  1323.96  106.674  1451.58  105.163  339.343   13.741  355.408   12.929 -16.06421 18.86721 
1 1 1   -3    0   18 o  218.462   7.2026  547.880   36.022  532.216   51.603  562.767   50.308  215.125   10.495  221.263   9.9435 -6.138702 14.45772 
1 1 1   -3    0   19 o  715.695   16.848  5888.16  276.425  5748.09  391.775  6027.03  390.079  705.630   24.255  722.709   23.576 -17.07867 33.82528 
1 1 1   -3    0   20 o  1152.80   26.474 15366.49  699.637 14907.20  990.286 15824.20  988.589  1129.46   38.302  1164.41   37.082 -34.95117 53.31139 
1 1 1   -3    0   21 o  469.947   11.780  2538.74  126.807  2423.33  180.078  2652.27  178.597  458.386   17.167  479.727   16.263 -21.34091 23.64753 
1 1 1   -3    0   22 o  310.362   12.478  1109.52   88.600  1109.52   88.600   0.0000   0.0000  310.362   12.478  ?   ?  0.000000 12.47818 
1 1 1   -3    0   23 o  208.812   10.172  502.348   48.544  502.348   48.544   0.0000   0.0000  208.812   10.172  ?   ?  0.000000 10.17151 
1 1 1   -3    0   24 o  361.960   9.6826  1507.43   80.271  1506.72  114.213  1508.12  112.842  361.168   13.820  361.371   13.646 -0.2027893 19.42165 
1 1 1   -3    0   25 o  316.157   8.8397  1150.11   64.005  1205.51   91.155  1096.24   89.892  323.109   12.329  308.014   12.758 15.09454 17.74203 
1 1 1   -3    0   26 o  271.914   8.0992  850.770   50.430  833.915   71.906  867.085   70.746  268.641   11.704  274.017   11.286 -5.376862 16.25940 
1 1 1   -3    0   27 o  237.675   7.5360  650.070   41.009  646.928   58.562  653.093   57.444  236.602   10.826  237.775   10.565 -1.172882 15.12656 
1 1 1   -3    0   28 o   72.782   8.5826   61.830   14.045   0.0000   0.0000   61.830   14.045  ?   ?    72.782   8.5826 0.000000 8.582613 
1 1 1   -3    0   29 o  366.980   9.8508  1555.52   82.798  1452.16  117.836  1656.32  116.366  352.960   14.595  377.453   13.470 -24.49335 19.86045 
1 1 1   -3    0   30 o  462.420   11.742  2479.72  124.373  2388.70  176.754  2568.99  175.039  450.910   17.131  468.153   16.335 -17.24313 23.67027 
1 1 1   -3    0   31 o  141.145   6.3473  229.622   20.485  208.498   29.359  249.665   28.597  133.985   9.6225  146.870   8.5303 -12.88480 12.85918 
1 1 1   -3    0   32 o  205.301   10.259  489.342   48.131  489.342   48.131   0.0000   0.0000  205.301   10.259  ?   ?  0.000000 10.25914 
1 1 1   -3    0   33 o   68.363   6.3300   54.270   9.8076   44.407   13.639   64.830   14.113   61.109   10.088   74.441   8.4177 -13.33172 13.13840 
1 1 1   -3    0   34 o   98.718   8.5216  113.574   19.096   0.0000   0.0000  113.574   19.096  ?   ?    98.718   8.5216 0.000000 8.521551 
1 1 1   -3    0   35 o  158.476   9.5164  293.064   34.414  293.064   34.414   0.0000   0.0000  158.476   9.5164  ?   ?  0.000000 9.516428 
1 1 1   -3    0   36 o  108.079   8.9759  136.973   22.039  136.973   22.039   0.0000   0.0000  108.079   8.9759  ?   ?  0.000000 8.975919 
1 1 1   -3    0   37 o   35.214   9.9652   14.978   8.4047   0.0000   0.0000   14.978   8.4047  ?   ?    35.214   9.9652 0.000000 9.965207 
1 1 1   -3    0   38 o   94.278   7.3479  104.250   15.756   0.0000   0.0000  104.250   15.756  ?   ?    94.278   7.3479 0.000000 7.347879 
1 1 1   -3    0   39 o  133.685   7.1675  209.584   21.886   0.0000   0.0000  209.584   21.886  ?   ?   133.685   7.1675 0.000000 7.167508 
1 1 1   -3    0   40 o  122.639   9.5247  180.757   26.568   0.0000   0.0000  180.757   26.568  ?   ?   122.639   9.5247 0.000000 9.524705 
1 1 1   -3    0   41 o   91.169   7.9852   99.423   16.521   0.0000   0.0000   99.423   16.521  ?   ?    91.169   7.9852 0.000000 7.985230 
1 1 1   -3    0   42 o   85.483   8.2146   88.261   15.900   0.0000   0.0000   88.261   15.900  ?   ?    85.483   8.2146 0.000000 8.214586 
1 1 1   -3    0   43 o  124.791   9.7336  192.118   27.625   0.0000   0.0000  192.118   27.625  ?   ?   124.791   9.7336 0.000000 9.733598 
1 1 1   -3    0   44 o   53.093   10.896   36.582   12.817   0.0000   0.0000   36.582   12.817  ?   ?    53.093   10.896 0.000000 10.89633 
1 1 1   -3    0   45 o   24.563   10.328   2.8609   9.8669   0.0000   0.0000   2.8609   9.8669  ?   ?    24.563   10.328 0.000000 10.32775 
1 1 1   -3    0   46 o   27.930   10.552   8.3925   9.2405   0.0000   0.0000   8.3925   9.2405  ?   ?    27.930   10.552 0.000000 10.55224 
1 1 1   -3    1    1 o  330.475   9.4239  1253.66   71.322  1095.32  100.940  1411.51  100.789  308.567   14.309  350.494   12.564 -41.92685 19.04200 
1 1 1   -3    1    2 o  604.392   14.665  4193.57  203.186  4531.46  287.368  3855.77  287.329  627.532   20.001  578.599   21.701 48.93311 29.51218 
1 1 1   -3    1    3 o  852.126   19.875  8346.79  388.256  8580.95  548.770  8112.10  549.383  862.380   27.795  838.296   28.630 24.08484 39.90237 
1 1 1   -3    1    4 o  699.096   16.590  5613.15  265.873  5689.52  375.739  5536.56  376.264  702.767   23.355  693.192   23.713 9.575134 33.28280 
1 1 1   -3    1    5 o  616.077   14.856  4357.78  209.811  4493.17  296.329  4221.68  297.109  624.742   20.719  605.458   21.440 19.28381 29.81528 
1 1 1   -3    1    6 o  862.413   20.065  8553.90  396.685  8654.95  560.200  8452.27  561.797  865.607   28.269  855.302   28.693 10.30554 40.27914 
1 1 1   -3    1    7 o  698.428   16.581  5606.24  265.485   0.0000   0.0000  5606.24  265.485  ?   ?   698.428   16.581 0.000000 16.58132 
1 1 1   -3    1    8 o  796.995   18.718  7310.79  341.992   0.0000   0.0000  7310.79  341.992  ?   ?   796.995   18.718 0.000000 18.71810 
1 1 1   -3    1   10 o  473.628   16.994  2585.27  184.215   0.0000   0.0000  2585.27  184.215  ?   ?   473.628   16.994 0.000000 16.99391 
1 1 1   -3    1   11 f  453.179   11.507  2359.56  119.450   0.0000   0.0000  2359.56  119.450  ?   ?   453.179   11.507 0.000000 11.50722 
1 1 1   -3    1   12 o  355.148   9.6020  1448.18   78.104   0.0000   0.0000  1448.18   78.104  ?   ?   355.148   9.6020 0.000000 9.602036 
1 1 1   -3    1   13 f  624.497   15.028  4478.50  215.141   0.0000   0.0000  4478.50  215.141  ?   ?   624.497   15.028 0.000000 15.02776 
1 1 1   -3    1   14 o  573.597   13.838  3776.20  181.957  3804.65  258.490  3748.26  256.178  575.037   19.638  570.759   19.608 4.278564 27.75089 
1 1 1   -3    1   15 o  361.403   13.562  1501.02  112.164   0.0000   0.0000  1501.02  112.164  ?   ?   361.403   13.562 0.000000 13.56237 
1 1 1   -3    1   16 o  652.214   21.909  4897.42  327.114   0.0000   0.0000  4897.42  327.114  ?   ?   652.214   21.909 0.000000 21.90920 
1 1 1   -3    1   17 o  149.795   6.3158  257.732   21.640  260.860   31.204  254.835   30.036  150.538   9.0842  148.799   8.8451 1.738251 12.67906 
1 1 1   -3    1   18 o  172.035   6.5946  339.862   25.960  326.446   37.406  352.327   36.056  168.411   9.7303  175.029   9.0164 -6.618164 13.26551 
1 1 1   -3    1   19 o  710.951   16.761  5810.52  273.173  5682.78  387.414  5936.83  385.245  701.592   24.123  717.258   23.461 -15.66681 33.65049 
1 1 1   -3    1   20 o  238.331   7.5254  652.196   41.064  661.550   58.901  643.351   57.280  239.824   10.741  236.507   10.592 3.316895 15.08467 
1 1 1   -3    1   21 o  315.541   12.646  1146.14   91.291  1146.14   91.291   0.0000   0.0000  315.541   12.646  ?   ?  0.000000 12.64600 
1 1 1   -3    1   22 o  300.854   8.6038  1040.00   59.279  977.010   84.653  1100.61   83.036  291.166   12.713  309.187   11.736 -18.02057 17.30218 
1 1 1   -3    1   23 o  583.157   20.161  3945.91  269.116  3945.91  269.116   0.0000   0.0000  583.157   20.161  ?   ?  0.000000 20.16078 
1 1 1   -3    1   24 o  265.691   11.476  814.184   69.736  814.184   69.736   0.0000   0.0000  265.691   11.476  ?   ?  0.000000 11.47647 
1 1 1   -3    1   25 o  527.148   12.999  3206.55  157.085  3061.06  223.049  3349.74  221.266  512.771   19.008  536.858   18.004 -24.08704 26.18091 
1 1 1   -3    1   26 o  362.996   9.7376  1517.98   80.958  1499.61  115.364  1535.81  113.640  359.822   14.012  364.246   13.633 -4.424316 19.55043 
1 1 1   -3    1   27 o  253.569   7.8381  740.095   45.508  688.636   65.118  789.219   63.624  243.955   11.678  261.403   10.639 -17.44855 15.79760 
1 1 1   -3    1   28 o  104.329   6.0817  125.472   14.483  111.540   20.725  138.766   20.246   97.942   9.3438  109.507   8.1228 -11.56402 12.38084 
1 1 1   -3    1   29 o  370.902   14.005  1601.23  118.868   0.0000   0.0000  1601.23  118.868  ?   ?   370.902   14.005 0.000000 14.00519 
1 1 1   -3    1   30 o  331.263   12.947  1276.64   98.127   0.0000   0.0000  1276.64   98.127  ?   ?   331.263   12.947 0.000000 12.94655 
1 1 1   -3    1   31 o   82.330   6.0202   78.355   11.284   74.210   16.166   82.293   15.758   79.682   9.0074   84.078   8.2829 -4.396103 12.23682 
1 1 1   -3    1   32 o  423.156   11.061  2078.79  107.208  1819.82  152.676  2330.69  150.576  392.507   17.008  445.897   14.751 -53.38983 22.51371 
1 1 1   -3    1   33 o  235.310   6.3726  638.098   34.345  468.334   57.756  730.964   42.718  199.921   12.667  251.629   7.4135 -51.70808 14.67713 
1 1 1   -3    1   34 o  163.095   5.7165  306.585   21.340  236.964   35.309  346.653   26.786  142.270   10.909  173.253   6.7571 -30.98404 12.83241 
1 1 1   -3    1   35 o  102.362   6.9860  121.603   16.295   0.0000   0.0000  121.603   16.295  ?   ?   102.362   6.9860 0.000000 6.986010 
1 1 1   -3    1   36 o  108.359   12.501  140.571   30.486   0.0000   0.0000  140.571   30.486  ?   ?   108.359   12.501 0.000000 12.50148 
1 1 1   -3    1   37 o   80.835   14.084   80.751   25.152   0.0000   0.0000   80.751   25.152  ?   ?    80.835   14.084 0.000000 14.08428 
1 1 1   -3    1   38 o   90.408   7.3156   95.912   15.032   0.0000   0.0000   95.912   15.032  ?   ?    90.408   7.3156 0.000000 7.315554 
1 1 1   -3    1   39 o   36.097   10.711   15.903   9.5023   0.0000   0.0000   15.903   9.5023  ?   ?    36.097   10.711 0.000000 10.71119 
1 1 1   -3    1   40 o   34.664   11.195   14.400   10.131   0.0000   0.0000   14.400   10.131  ?   ?    34.664   11.195 0.000000 11.19456 
1 1 1   -3    1   41 o  115.570   9.5192  161.967   24.997   0.0000   0.0000  161.967   24.997  ?   ?   115.570   9.5192 0.000000 9.519167 
1 1 1   -3    1   42 o   44.413   12.556   25.805   13.349   0.0000   0.0000   25.805   13.349  ?   ?    44.413   12.556 0.000000 12.55572 
1 1 1   -3    1   43 o   36.709   11.453   17.149   10.682   0.0000   0.0000   17.149   10.682  ?   ?    36.709   11.453 0.000000 11.45271 
1 1 1   -3    1   44 o  134.623   7.8570  219.394   24.143   0.0000   0.0000  219.394   24.143  ?   ?   134.623   7.8570 0.000000 7.856974 
1 1 1   -3    1   45 o   52.295   10.386   35.616   12.011   0.0000   0.0000   35.616   12.011  ?   ?    52.295   10.386 0.000000 10.38552 
1 1 1   -3    1   46 f   28.706   10.207   9.7325   8.4411   0.0000   0.0000   9.7325   8.4411  ?   ?    28.706   10.207 0.000000 10.20674 
1 1 1   -3    2    1 o  1000.56   23.110 11519.46  530.072 11336.52  749.394 11702.63  749.875  990.049   33.065  1006.06   32.556 -16.01300 46.40256 
1 1 1   -3    2    2 o  1196.82   27.430 16507.61  752.589 16296.32  1064.54 16718.72  1064.10  1185.16   39.236  1200.63   38.712 -15.46863 55.11864 
1 1 1   -3    2    3 o  482.311   12.229  2670.98  135.107  2399.48  190.900  2943.44  191.240  456.622   18.274  505.985   16.509 -49.36215 24.62680 
1 1 1   -3    2    4 o  357.761   9.8319  1469.22   80.560  1458.12  113.591  1480.45  114.270  356.145   13.940  358.867   13.916 -2.721832 19.69730 
1 1 1   -3    2    5 o  1343.83   30.685 20852.67  945.317 21183.69  1336.53 20521.30  1337.23  1348.91   43.277  1327.28   44.009 21.62805 61.72312 
1 1 1   -3    2    6 o  760.536   17.905  6648.61  312.172  6739.47  441.005  6557.36  441.953  764.253   25.206  753.764   25.614 10.48883 35.93605 
1 1 1   -3    2    7 o  697.616   16.547  5594.06  264.623  5571.37  373.359  5616.96  375.114  694.821   23.474  697.658   23.488 -2.837463 33.20662 
1 1 1   -3    2    9 o  379.862   10.189  1657.57   88.644   0.0000   0.0000  1657.57   88.644  ?   ?   379.862   10.189 0.000000 10.18865 
1 1 1   -3    2   11 o  844.682   28.127  8266.18  543.880   0.0000   0.0000  8266.18  543.880  ?   ?   844.682   28.127 0.000000 28.12658 
1 1 1   -3    2   12 o  667.580   16.065  5121.07  245.854   0.0000   0.0000  5121.07  245.854  ?   ?   667.580   16.065 0.000000 16.06479 
1 1 1   -3    2   13 o  800.332   18.756  7361.81  344.111   0.0000   0.0000  7361.81  344.111  ?   ?   800.332   18.756 0.000000 18.75554 
1 1 1   -3    2   14 o  706.432   16.852  5731.02  272.914   0.0000   0.0000  5731.02  272.914  ?   ?   706.432   16.852 0.000000 16.85218 
1 1 1   -3    2   15 o  484.295   12.002  2690.89  133.247   0.0000   0.0000  2690.89  133.247  ?   ?   484.295   12.002 0.000000 12.00181 
1 1 1   -3    2   16 o  776.586   25.686  6951.96  456.662   0.0000   0.0000  6951.96  456.662  ?   ?   776.586   25.686 0.000000 25.68645 
1 1 1   -3    2   17 o  594.454   20.191  4067.88  274.757   0.0000   0.0000  4067.88  274.757  ?   ?   594.454   20.191 0.000000 20.19117 
1 1 1   -3    2   18 o  129.809   5.0899  193.484   15.117  156.570   26.317  211.663   18.468  116.399   9.9581  135.738   5.9495 -19.33950 11.59998 
1 1 1   -3    2   19 o  491.025   9.9893  2766.56  112.444  2524.44  194.746  2887.64  137.721  468.121   18.182  501.538   11.978 -33.41736 21.77288 
1 1 1   -3    2   20 o  970.517   18.592 10846.33  413.647 11424.35  716.343 10557.19  506.652  991.267   31.563  956.292   23.111 34.97546 39.12002 
1 1 1   -3    2   21 o  313.934   7.2227  1130.69   51.980  980.065   89.827  1206.52   63.735  291.637   13.472  324.115   8.5854 -32.47797 15.97531 
1 1 1   -3    2   22 o  642.437   15.314  4755.83  225.538  4846.11  320.170  4666.90  317.760  646.461   21.635  634.296   21.886 12.16418 30.77407 
1 1 1   -3    2   23 o  101.922   6.0951  119.620   14.176  107.565   20.533  130.600   19.596   96.296   9.4217  106.338   8.0997 -10.04206 12.42473 
1 1 1   -3    2   24 o  283.989   8.3016  927.381   53.988  963.918   77.297  892.581   75.438  289.087   11.688  278.140   11.858 10.94675 16.65008 
1 1 1   -3    2   25 o  357.336   10.113  1470.81   82.758  1774.81  115.036  1144.70  119.147  391.992   12.819  313.845   16.620 78.14661 20.98872 
1 1 1   -3    2   26 o  294.559   8.8416  999.022   59.637  1011.48   82.267  985.225   86.576  295.802   12.158  291.759   12.977 4.042999 17.78211 
1 1 1   -3    2   27 o  491.011   10.161  2778.87  114.373  2728.44  197.120  2804.47  140.428  483.449   17.817  492.429   12.450 -8.980347 21.73538 
1 1 1   -3    2   28 o  497.006   10.304  2850.32  117.399  2832.02  202.235  2859.62  144.180  491.770   17.969  496.815   12.670 -5.044434 21.98654 
1 1 1   -3    2   29 o  474.438   12.164  2609.29  132.185   0.0000   0.0000  2609.29  132.185  ?   ?   474.438   12.164 0.000000 12.16360 
1 1 1   -3    2   30 o  119.719   8.6094  166.105   23.471   0.0000   0.0000  166.105   23.471  ?   ?   119.719   8.6094 0.000000 8.609389 
1 1 1   -3    2   32 f   86.855   6.9011   87.420   13.628   0.0000   0.0000   87.420   13.628  ?   ?    86.855   6.9011 0.000000 6.901112 
1 1 1   -3    2   33 o  181.182   7.3848  379.248   30.608   0.0000   0.0000  379.248   30.608  ?   ?   181.182   7.3848 0.000000 7.384764 
1 1 1   -3    2   34 o  141.756   7.0179  232.419   22.735   0.0000   0.0000  232.419   22.735  ?   ?   141.756   7.0179 0.000000 7.017852 
1 1 1   -3    2   35 o  181.447   7.4120  381.425   30.766   0.0000   0.0000  381.425   30.766  ?   ?   181.447   7.4120 0.000000 7.411965 
1 1 1   -3    2   36 o  323.224   9.6990  1222.36   71.786   0.0000   0.0000  1222.36   71.786  ?   ?   323.224   9.6990 0.000000 9.698977 
1 1 1   -3    2   37 o  125.481   12.361  189.508   35.096   0.0000   0.0000  189.508   35.096  ?   ?   125.481   12.361 0.000000 12.36072 
1 1 1   -3    2   38 o   55.918   14.716   39.784   19.117   0.0000   0.0000   39.784   19.117  ?   ?    55.918   14.716 0.000000 14.71585 
1 1 1   -3    2   39 o   61.559   14.868   48.977   20.744   0.0000   0.0000   48.977   20.744  ?   ?    61.559   14.868 0.000000 14.86845 
1 1 1   -3    2   40 o  153.798   7.5883  279.251   26.672   0.0000   0.0000  279.251   26.672  ?   ?   153.798   7.5883 0.000000 7.588346 
1 1 1   -3    2   41 o   38.456   11.264   18.635   10.565   0.0000   0.0000   18.635   10.565  ?   ?    38.456   11.264 0.000000 11.26399 
1 1 1   -3    2   42 o   28.610   11.339   6.6901   11.058   0.0000   0.0000   6.6901   11.058  ?   ?    28.610   11.339 0.000000 11.33864 
1 1 1   -3    2   43 o   86.954   10.422   94.610   20.361   0.0000   0.0000   94.610   20.361  ?   ?    86.954   10.422 0.000000 10.42151 
1 1 1   -3    2   44 o   59.290   9.5268   44.287   12.510   0.0000   0.0000   44.287   12.510  ?   ?    59.290   9.5268 0.000000 9.526767 
1 1 1   -3    2   45 o   21.680   9.0941   1.9486   7.6224   0.0000   0.0000   1.9486   7.6224  ?   ?    21.680   9.0941 0.000000 9.094127 
1 1 1   -3    2   46 o   60.653   9.1488   46.585   12.325   0.0000   0.0000   46.585   12.325  ?   ?    60.653   9.1488 0.000000 9.148806 
1 1 1   -3    3    1 o  657.809   15.764  4968.75  237.727  4898.82  336.632  5038.32  335.763  652.169   22.550  661.452   22.174 -9.283386 31.62609 
1 1 1   -3    3    2 o  517.993   12.946  3079.22  153.732  3162.49  217.160  2995.56  217.660  524.339   18.093  510.241   18.639 14.09900 25.97695 
1 1 1   -3    3    3 o  257.152   11.665  760.262   68.588  760.262   68.588   0.0000   0.0000  257.152   11.665  ?   ?  0.000000 11.66519 
1 1 1   -3    3    4 o  576.201   14.118  3811.29  186.488  3850.94  263.463  3771.48  264.004  578.421   19.899  572.385   20.151 6.036682 28.32011 
1 1 1   -3    3    5 o  838.813   19.606  8090.61  377.004  8171.79  532.752  8009.18  533.578  841.244   27.663  832.750   27.990 8.493958 39.35305 
1 1 1   -3    3    6 o  1257.93   28.845 18280.15  831.821 18978.11  1175.80 17580.82  1176.95  1276.42   40.233  1227.67   41.881 48.75537 58.07486 
1 1 1   -3    3    8 o  255.652   8.0316  750.540   47.012  765.332   65.733  735.052   67.263  257.943   11.143  252.738   11.641 5.205475 16.11408 
1 1 1   -3    3    9 o  711.599   17.011  5828.61  277.503   0.0000   0.0000  5828.61  277.503  ?   ?   711.599   17.011 0.000000 17.01111 
1 1 1   -3    3   10 o  750.725   17.813  6487.81  306.561   0.0000   0.0000  6487.81  306.561  ?   ?   750.725   17.813 0.000000 17.81298 
1 1 1   -3    3   11 o  909.188   30.143  9582.34  627.396   0.0000   0.0000  9582.34  627.396  ?   ?   909.188   30.143 0.000000 30.14323 
1 1 1   -3    3   13 o  1312.18   30.233 19866.10  909.450   0.0000   0.0000 19866.10  909.450  ?   ?   1312.18   30.233 0.000000 30.23326 
1 1 1   -3    3   14 o  652.856   15.417  4892.94  230.739   0.0000   0.0000  4892.94  230.739  ?   ?   652.856   15.417 0.000000 15.41714 
1 1 1   -3    3   15 o  921.110   21.687  9755.06  457.940   0.0000   0.0000  9755.06  457.940  ?   ?   921.110   21.687 0.000000 21.68691 
1 1 1   -3    3   16 o  531.448   13.159  3241.33  160.315   0.0000   0.0000  3241.33  160.315  ?   ?   531.448   13.159 0.000000 13.15873 
1 1 1   -3    3   17 o  745.733   24.756  6412.24  422.638   0.0000   0.0000  6412.24  422.638  ?   ?   745.733   24.756 0.000000 24.75648 
1 1 1   -3    3   18 o  806.820   26.654  7518.42  492.315   0.0000   0.0000  7518.42  492.315  ?   ?   806.820   26.654 0.000000 26.65406 
1 1 1   -3    3   19 o  569.385   13.777  3723.91  179.832   0.0000   0.0000  3723.91  179.832  ?   ?   569.385   13.777 0.000000 13.77718 
1 1 1   -3    3   20 o  802.848   18.856  7425.32  347.046   0.0000   0.0000  7425.32  347.046  ?   ?   802.848   18.856 0.000000 18.85618 
1 1 1   -3    3   21 o  761.088   18.224  6680.56  317.972   0.0000   0.0000  6680.56  317.972  ?   ?   761.088   18.224 0.000000 18.22446 
1 1 1   -3    3   22 o  285.884   8.5377  939.253   55.891   0.0000   0.0000  939.253   55.891  ?   ?   285.884   8.5377 0.000000 8.537697 
1 1 1   -3    3   23 o  532.057   13.209  3261.34  161.112   0.0000   0.0000  3261.34  161.112  ?   ?   532.057   13.209 0.000000 13.20902 
1 1 1   -3    3   24 o  278.707   8.5206  893.450   54.376   0.0000   0.0000  893.450   54.376  ?   ?   278.707   8.5206 0.000000 8.520613 
1 1 1   -3    3   25 o  406.909   10.800  1908.31  100.654   0.0000   0.0000  1908.31  100.654  ?   ?   406.909   10.800 0.000000 10.79986 
1 1 1   -3    3   26 o  598.625   21.261  4200.19  291.305   0.0000   0.0000  4200.19  291.305  ?   ?   598.625   21.261 0.000000 21.26102 
1 1 1   -3    3   27 o  450.834   17.037  2370.32  175.764   0.0000   0.0000  2370.32  175.764  ?   ?   450.834   17.037 0.000000 17.03707 
1 1 1   -3    3   28 o  229.412   7.6837  606.208   40.353   0.0000   0.0000  606.208   40.353  ?   ?   229.412   7.6837 0.000000 7.683721 
1 1 1   -3    3   29 o  367.425   10.177  1560.29   85.636   0.0000   0.0000  1560.29   85.636  ?   ?   367.425   10.177 0.000000 10.17674 
1 1 1   -3    3   31 o   73.333   8.7368   62.918   14.399   0.0000   0.0000   62.918   14.399  ?   ?    73.333   8.7368 0.000000 8.736848 
1 1 1   -3    3   32 o  241.337   10.726  676.682   59.192   0.0000   0.0000  676.682   59.192  ?   ?   241.337   10.726 0.000000 10.72567 
1 1 1   -3    3   33 f  160.010   7.0751  295.733   25.888   0.0000   0.0000  295.733   25.888  ?   ?   160.010   7.0751 0.000000 7.075104 
1 1 1   -3    3   34 o  233.092   7.9183  628.881   42.250   0.0000   0.0000  628.881   42.250  ?   ?   233.092   7.9183 0.000000 7.918346 
1 1 1   -3    3   35 o   51.784   8.7384   31.958   10.005   0.0000   0.0000   31.958   10.005  ?   ?    51.784   8.7384 0.000000 8.738367 
1 1 1   -3    3   36 o   49.018   9.0318   28.873   9.7754   0.0000   0.0000   28.873   9.7754  ?   ?    49.018   9.0318 0.000000 9.031821 
1 1 1   -3    3   37 o  133.877   12.567  216.010   38.117   0.0000   0.0000  216.010   38.117  ?   ?   133.877   12.567 0.000000 12.56652 
1 1 1   -3    3   38 o   86.263   7.8338   87.733   15.323   0.0000   0.0000   87.733   15.323  ?   ?    86.263   7.8338 0.000000 7.833833 
1 1 1   -3    3   39 o   38.718   14.803   14.558   18.319   0.0000   0.0000   14.558   18.319  ?   ?    38.718   14.803 0.000000 14.80329 
1 1 1   -3    3   40 o   59.620   16.187   47.569   22.687   0.0000   0.0000   47.569   22.687  ?   ?    59.620   16.187 0.000000 16.18680 
1 1 1   -3    3   41 o   50.154   10.366   31.596   11.524   0.0000   0.0000   31.596   11.524  ?   ?    50.154   10.366 0.000000 10.36619 
1 1 1   -3    3   42 o   45.118   11.323   26.262   11.692   0.0000   0.0000   26.262   11.692  ?   ?    45.118   11.323 0.000000 11.32312 
1 1 1   -3    3   43 o   58.892   9.6317   43.346   12.554   0.0000   0.0000   43.346   12.554  ?   ?    58.892   9.6317 0.000000 9.631659 
1 1 1   -3    3   44 o   49.585   10.865   32.058   12.009   0.0000   0.0000   32.058   12.009  ?   ?    49.585   10.865 0.000000 10.86528 
1 1 1   -3    3   45 o   74.070   8.4426   68.012   14.080   0.0000   0.0000   68.012   14.080  ?   ?    74.070   8.4426 0.000000 8.442556 
1 1 1   -3    4    1 o  770.613   18.087  6822.79  319.529  6995.37  452.062  6650.48  451.701  779.012   25.347  759.436   25.984 19.57617 36.29938 
1 1 1   -3    4    2 o  838.853   19.621  8087.93  377.310  7755.85  534.179  8418.58  533.017  819.721   28.470  854.310   27.251 -34.58936 39.40982 
1 1 1   -3    4    3 o  1978.38   45.106 45548.07  2045.71 45630.20  2892.96 45465.92  2893.19  1963.99   64.342  1960.33   64.467 3.661133 91.08177 
1 1 1   -3    4    4 o  1253.61   28.714 18133.61  825.196 17761.83  1167.13 18505.23  1166.88  1235.69   41.259  1261.69   40.396 -26.00146 57.74194 
1 1 1   -3    4    5 o  391.604   10.521  1760.79   94.366  1713.65  133.291  1808.17  133.617  385.968   15.093  396.519   14.725 -10.55078 21.08638 
1 1 1   -3    4    6 o  108.762   8.9371  136.615   22.087  136.615   22.087   0.0000   0.0000  108.762   8.9371  ?   ?  0.000000 8.937095 
1 1 1   -3    4    7 o  993.523   23.018 11389.24  524.267 11590.04  740.789 11187.75  742.063  998.516   32.405  980.740   33.053 17.77661 46.28815 
1 1 1   -3    4    8 o  594.786   14.464  4066.90  197.221  4063.06  278.274  4070.77  279.555  593.285   20.491  593.833   20.566 -0.5480957 29.03207 
1 1 1   -3    4    9 o  1203.47   39.699 16985.70  1093.74   0.0000   0.0000 16985.70  1093.74  ?   ?   1203.47   39.699 0.000000 39.69863 
1 1 1   -3    4   10 o  421.573   10.837  2041.44  104.647   0.0000   0.0000  2041.44  104.647  ?   ?   421.573   10.837 0.000000 10.83719 
1 1 1   -3    4   11 o  625.668   14.965  4497.15  214.641   0.0000   0.0000  4497.15  214.641  ?   ?   625.668   14.965 0.000000 14.96474 
1 1 1   -3    4   12 o  836.933   27.842  8087.43  533.437   0.0000   0.0000  8087.43  533.437  ?   ?   836.933   27.842 0.000000 27.84184 
1 1 1   -3    4   13 o  581.978   20.216  3897.60  269.303   0.0000   0.0000  3897.60  269.303  ?   ?   581.978   20.216 0.000000 20.21601 
1 1 1   -3    4   14 o  1033.04   24.275 12278.19  574.872   0.0000   0.0000 12278.19  574.872  ?   ?   1033.04   24.275 0.000000 24.27482 
1 1 1   -3    4   15 o  828.454   27.273  7914.27  517.260   0.0000   0.0000  7914.27  517.260  ?   ?   828.454   27.273 0.000000 27.27308 
1 1 1   -3    4   16 o  787.295   18.533  7122.44  334.491   0.0000   0.0000  7122.44  334.491  ?   ?   787.295   18.533 0.000000 18.53307 
1 1 1   -3    4   17 o  110.954   6.3068  141.611   15.976   0.0000   0.0000  141.611   15.976  ?   ?   110.954   6.3068 0.000000 6.306830 
1 1 1   -3    4   18 o  710.915   23.716  5831.00  385.964   0.0000   0.0000  5831.00  385.964  ?   ?   710.915   23.716 0.000000 23.71583 
1 1 1   -3    4   19 f  393.539   14.436  1781.94  130.016   0.0000   0.0000  1781.94  130.016  ?   ?   393.539   14.436 0.000000 14.43606 
1 1 1   -3    4   20 o  440.377   11.403  2228.77  115.025   0.0000   0.0000  2228.77  115.025  ?   ?   440.377   11.403 0.000000 11.40339 
1 1 1   -3    4   21 o  409.167   10.666  1924.60   99.963   0.0000   0.0000  1924.60   99.963  ?   ?   409.167   10.666 0.000000 10.66622 
1 1 1   -3    4   22 o  767.259   18.411  6804.55  323.828   0.0000   0.0000  6804.55  323.828  ?   ?   767.259   18.411 0.000000 18.41081 
1 1 1   -3    4   23 o   71.461   6.4999   59.092   10.532   0.0000   0.0000   59.092   10.532  ?   ?    71.461   6.4999 0.000000 6.499861 
1 1 1   -3    4   24 o  380.917   10.263  1670.70   89.541   0.0000   0.0000  1670.70   89.541  ?   ?   380.917   10.263 0.000000 10.26337 
1 1 1   -3    4   25 o  253.156   8.0214  737.321   46.493   0.0000   0.0000  737.321   46.493  ?   ?   253.156   8.0214 0.000000 8.021379 
1 1 1   -3    4   26 o  351.072   9.9828  1420.66   80.261   0.0000   0.0000  1420.66   80.261  ?   ?   351.072   9.9828 0.000000 9.982770 
1 1 1   -3    4   27 o   53.165   11.715   33.915   13.892   0.0000   0.0000   33.915   13.892  ?   ?    53.165   11.715 0.000000 11.71471 
1 1 1   -3    4   28 o  258.524   12.412  775.559   73.347   0.0000   0.0000  775.559   73.347  ?   ?   258.524   12.412 0.000000 12.41227 
1 1 1   -3    4   30 o  251.310   8.4293  728.919   48.494   0.0000   0.0000  728.919   48.494  ?   ?   251.310   8.4293 0.000000 8.429331 
1 1 1   -3    4   31 o  106.050   6.8142  129.981   16.479   0.0000   0.0000  129.981   16.479  ?   ?   106.050   6.8142 0.000000 6.814174 
1 1 1   -3    4   32 o  163.409   9.2014  309.695   34.330   0.0000   0.0000  309.695   34.330  ?   ?   163.409   9.2014 0.000000 9.201418 
1 1 1   -3    4   33 o  265.773   11.332  823.202   68.887   0.0000   0.0000  823.202   68.887  ?   ?   265.773   11.332 0.000000 11.33245 
1 1 1   -3    4   34 o  322.772   9.5399  1210.65   70.512   0.0000   0.0000  1210.65   70.512  ?   ?   322.772   9.5399 0.000000 9.539894 
1 1 1   -3    4   35 o  128.509   12.259  195.926   35.677   0.0000   0.0000  195.926   35.677  ?   ?   128.509   12.259 0.000000 12.25861 
1 1 1   -3    4   36 o  166.860   7.4137  323.711   28.288   0.0000   0.0000  323.711   28.288  ?   ?   166.860   7.4137 0.000000 7.413682 
1 1 1   -3    4   37 o  177.395   7.6101  367.263   30.876   0.0000   0.0000  367.263   30.876  ?   ?   177.395   7.6101 0.000000 7.610129 
1 1 1   -3    4   38 o   60.648   15.986   47.533   22.537   0.0000   0.0000   47.533   22.537  ?   ?    60.648   15.986 0.000000 15.98640 
1 1 1   -3    4   39 o  131.767   7.4747  204.258   22.486   0.0000   0.0000  204.258   22.486  ?   ?   131.767   7.4747 0.000000 7.474674 
1 1 1   -3    4   40 o   32.777   13.676   5.3504   17.098   0.0000   0.0000   5.3504   17.098  ?   ?    32.777   13.676 0.000000 13.67553 
1 1 1   -3    4   41 o   74.772   15.967   75.657   26.537   0.0000   0.0000   75.657   26.537  ?   ?    74.772   15.967 0.000000 15.96696 
1 1 1   -3    4   42 o  100.427   7.8864  121.094   18.011   0.0000   0.0000  121.094   18.011  ?   ?   100.427   7.8864 0.000000 7.886382 
1 1 1   -3    4   43 o   53.579   9.7598   36.117   11.546   0.0000   0.0000   36.117   11.546  ?   ?    53.579   9.7598 0.000000 9.759787 
1 1 1   -3    4   44 o   33.057   10.331   13.852   8.6888   0.0000   0.0000   13.852   8.6888  ?   ?    33.057   10.331 0.000000 10.33119 
1 1 1   -3    4   45 o   27.815   10.678   7.8045   9.5568   0.0000   0.0000   7.8045   9.5568  ?   ?    27.815   10.678 0.000000 10.67765 
1 1 1   -3    5    1 o  1589.89   36.170 29250.02  1318.32 29054.67  1864.83 29445.19  1863.93  1576.04   51.684  1586.84   51.306 -10.79883 72.82580 
1 1 1   -3    5    2 o  1123.31   25.735 14536.46  662.708 15081.47  937.596 13992.36  936.825  1140.92   35.892  1098.46   37.257 42.46533 51.73325 
1 1 1   -3    5    3 o  1881.85   42.993 41201.36  1854.73 39688.54  2623.70 42712.54  2622.28  1830.90   62.602  1901.69   60.227 -70.79004 86.86928 
1 1 1   -3    5    4 o  793.288   18.649  7235.57  339.148  7144.14  479.782  7326.89  479.474  786.554   26.647  796.640   26.291 -10.08551 37.43314 
1 1 1   -3    5    5 o  628.438   21.623  4553.51  311.053  4553.51  311.053   0.0000   0.0000  628.438   21.623  ?   ?  0.000000 21.62322 
1 1 1   -3    5    6 o  812.709   19.091  7603.37  355.681  7137.32  502.925  8069.73  503.091  784.989   27.992  835.250   26.307 -50.26074 38.41386 
1 1 1   -3    5    7 o  394.919   10.571  1791.66   95.615  1726.06  134.591  1858.49  135.858  387.151   15.194  401.800   14.775 -14.64880 21.19333 
1 1 1   -3    5    8 o  610.237   21.110  4300.68  294.870   0.0000   0.0000  4300.68  294.870  ?   ?   610.237   21.110 0.000000 21.10996 
1 1 1   -3    5    9 o  596.326   14.526  4087.51  198.572  4154.97  279.996  4019.26  281.656  600.070   20.384  590.086   20.854 9.984192 29.16128 
1 1 1   -3    5   10 o  798.898   18.760  7344.59  343.582  7415.76  484.665  7272.69  487.142  800.779   26.438  792.902   26.839 7.877930 37.67334 
1 1 1   -3    5   11 o  804.996   18.924  7451.48  349.231   0.0000   0.0000  7451.48  349.231  ?   ?   804.996   18.924 0.000000 18.92432 
1 1 1   -3    5   12 o  303.314   8.8146  1056.00   61.226   0.0000   0.0000  1056.00   61.226  ?   ?   303.314   8.8146 0.000000 8.814617 
1 1 1   -3    5   13 o  540.312   19.040  3358.22  235.465   0.0000   0.0000  3358.22  235.465  ?   ?   540.312   19.040 0.000000 19.03976 
1 1 1   -3    5   14 o  718.781   24.277  5950.89  399.452   0.0000   0.0000  5950.89  399.452  ?   ?   718.781   24.277 0.000000 24.27684 
1 1 1   -3    5   15 o  452.367   16.615  2353.15  172.014   0.0000   0.0000  2353.15  172.014  ?   ?   452.367   16.615 0.000000 16.61547 
1 1 1   -3    5   16 o  526.049   13.244  3178.12  159.582   0.0000   0.0000  3178.12  159.582  ?   ?   526.049   13.244 0.000000 13.24353 
1 1 1   -3    5   17 o  446.731   11.622  2291.72  118.920   0.0000   0.0000  2291.72  118.920  ?   ?   446.731   11.622 0.000000 11.62193 
1 1 1   -3    5   18 o  429.845   11.255  2122.05  110.815   0.0000   0.0000  2122.05  110.815  ?   ?   429.845   11.255 0.000000 11.25541 
1 1 1   -3    5   19 o  605.973   20.569  4236.40  285.328   0.0000   0.0000  4236.40  285.328  ?   ?   605.973   20.569 0.000000 20.56941 
1 1 1   -3    5   20 o  831.964   27.579  8041.97  525.266   0.0000   0.0000  8041.97  525.266  ?   ?   831.964   27.579 0.000000 27.57884 
1 1 1   -3    5   21 o  711.898   16.800  5843.80  274.179   0.0000   0.0000  5843.80  274.179  ?   ?   711.898   16.800 0.000000 16.80033 
1 1 1   -3    5   22 o  985.852   23.317 11299.70  526.959   0.0000   0.0000 11299.70  526.959  ?   ?   985.852   23.317 0.000000 23.31665 
1 1 1   -3    5   23 o  112.625   6.3757  146.044   16.394   0.0000   0.0000  146.044   16.394  ?   ?   112.625   6.3757 0.000000 6.375655 
1 1 1   -3    5   24 o  234.424   7.6909  631.982   41.275   0.0000   0.0000  631.982   41.275  ?   ?   234.424   7.6909 0.000000 7.690892 
1 1 1   -3    5   25 o  199.465   7.2268  457.666   32.991   0.0000   0.0000  457.666   32.991  ?   ?   199.465   7.2268 0.000000 7.226796 
1 1 1   -3    5   26 o  739.581   17.937  6370.17  304.108   0.0000   0.0000  6370.17  304.108  ?   ?   739.581   17.937 0.000000 17.93670 
1 1 1   -3    5   27 o  201.027   7.3451  465.291   33.793   0.0000   0.0000  465.291   33.793  ?   ?   201.027   7.3451 0.000000 7.345123 
1 1 1   -3    5   28 o  189.395   11.295  416.112   48.816   0.0000   0.0000  416.112   48.816  ?   ?   189.395   11.295 0.000000 11.29459 
1 1 1   -3    5   29 f  158.944   11.019  293.571   39.901   0.0000   0.0000  293.571   39.901  ?   ?   158.944   11.019 0.000000 11.01898 
1 1 1   -3    5   30 f   16.025   7.0145  -1.1660   4.9076   0.0000   0.0000  -1.1660   4.9076  ?   ?    16.025   7.0145 0.000000 7.014522 
1 1 1   -3    5   31 o  188.628   7.4377  410.531   32.099   0.0000   0.0000  410.531   32.099  ?   ?   188.628   7.4377 0.000000 7.437743 
1 1 1   -3    5   32 o  201.395   7.6651  468.465   35.324   0.0000   0.0000  468.465   35.324  ?   ?   201.395   7.6651 0.000000 7.665083 
1 1 1   -3    5   33 o   46.402   10.150   25.935   10.496   0.0000   0.0000   25.935   10.496  ?   ?    46.402   10.150 0.000000 10.14990 
1 1 1   -3    5   34 o  105.612   8.8018  130.164   21.117   0.0000   0.0000  130.164   21.117  ?   ?   105.612   8.8018 0.000000 8.801828 
1 1 1   -3    5   35 o  184.340   7.5746  394.266   31.941   0.0000   0.0000  394.266   31.941  ?   ?   184.340   7.5746 0.000000 7.574597 
1 1 1   -3    5   36 o  122.006   7.1521  173.250   19.916   0.0000   0.0000  173.250   19.916  ?   ?   122.006   7.1521 0.000000 7.152099 
1 1 1   -3    5   37 f  121.998   7.4474  173.960   20.729   0.0000   0.0000  173.960   20.729  ?   ?   121.998   7.4474 0.000000 7.447412 
1 1 1   -3    5   38 o   39.376   10.650   19.115   9.8434   0.0000   0.0000   19.115   9.8434  ?   ?    39.376   10.650 0.000000 10.64997 
1 1 1   -3    5   39 o   84.795   7.9474   85.305   15.269   0.0000   0.0000   85.305   15.269  ?   ?    84.795   7.9474 0.000000 7.947393 
1 1 1   -3    5   40 o   67.449   8.4905   54.812   12.838   0.0000   0.0000   54.812   12.838  ?   ?    67.449   8.4905 0.000000 8.490466 
1 1 1   -3    5   41 o   29.421   13.055  -2.4848   17.551   0.0000   0.0000  -2.4848   17.551  ?   ?    29.421   13.055 0.000000 13.05512 
1 1 1   -3    5   42 o   37.169   14.981   12.472   19.634   0.0000   0.0000   12.472   19.634  ?   ?    37.169   14.981 0.000000 14.98067 
1 1 1   -3    5   43 o   47.254   16.742   30.577   22.693   0.0000   0.0000   30.577   22.693  ?   ?    47.254   16.742 0.000000 16.74197 
1 1 1   -3    5   44 o   46.691   10.115   28.122   10.513   0.0000   0.0000   28.122   10.513  ?   ?    46.691   10.115 0.000000 10.11470 
1 1 1   -3    6    1 o  243.133   7.6362  678.554   42.509  711.580   60.719  646.808   59.531  248.818   10.670  237.182   10.979 11.63670 15.30924 
1 1 1   -3    6    2 o  228.652   7.5225  600.196   39.377  608.600   56.136  592.056   55.250  230.069   10.672  226.915   10.651 3.153976 15.07791 
1 1 1   -3    6    3 o  252.688   7.9730  733.027   46.127  701.295   65.604  764.053   64.870  246.928   11.622  257.807   11.001 -10.87874 16.00323 
1 1 1   -3    6    4 o  1887.45   62.516 42497.72  2701.28 42497.72  2701.28   0.0000   0.0000  1887.45   62.516  ?   ?  0.000000 62.51639 
1 1 1   -3    6    5 o  1117.53   25.711 14425.25  658.677 15022.05  931.967 13829.62  931.054  1135.78   35.839  1088.99   37.350 46.79321 51.76352 
1 1 1   -3    6    6 o  250.768   8.1515  722.205   46.799  726.701   66.180  717.709   66.187  251.306   11.518  249.737   11.592 1.569138 16.34171 
1 1 1   -3    6    7 o  591.715   20.585  4042.51  278.804   0.0000   0.0000  4042.51  278.804  ?   ?   591.715   20.585 0.000000 20.58491 
1 1 1   -3    6    8 o  456.354   11.755  2393.21  122.872  2373.93  173.277  2412.71  174.262  453.925   16.680  457.628   16.639 -3.702942 23.55976 
1 1 1   -3    6    9 o  362.131   9.9826  1506.08   82.793  1512.60  116.266  1499.37  117.926  362.573   14.014  360.956   14.280 1.617889 20.00772 
1 1 1   -3    6   10 o  884.802   20.635  9010.59  418.546  9156.62  591.002  8863.65  592.831  889.693   29.016  875.169   29.591 14.52399 41.44331 
1 1 1   -3    6   11 o  262.970   6.6464  793.432   40.036  771.228   68.907  804.748   49.190  258.994   11.635  264.777   8.1135 -5.782318 14.18501 
1 1 1   -3    6   12 o  487.720   11.922  2729.12  133.299   0.0000   0.0000  2729.12  133.299  ?   ?   487.720   11.922 0.000000 11.92217 
1 1 1   -3    6   13 o  219.963   7.5988  555.450   38.260   0.0000   0.0000  555.450   38.260  ?   ?   219.963   7.5988 0.000000 7.598814 
1 1 1   -3    6   14 o  153.375   9.8688  270.922   34.515   0.0000   0.0000  270.922   34.515  ?   ?   153.375   9.8688 0.000000 9.868829 
1 1 1   -3    6   15 f  844.682   28.131  8232.94  543.962   0.0000   0.0000  8232.94  543.962  ?   ?   844.682   28.131 0.000000 28.13085 
1 1 1   -3    6   17 o  559.138   13.860  3589.84  177.660   0.0000   0.0000  3589.84  177.660  ?   ?   559.138   13.860 0.000000 13.86022 
1 1 1   -3    6   18 o  483.953   12.495  2690.98  138.513   0.0000   0.0000  2690.98  138.513  ?   ?   483.953   12.495 0.000000 12.49545 
1 1 1   -3    6   19 o  1016.85   23.774 11945.06  554.191   0.0000   0.0000 11945.06  554.191  ?   ?   1016.85   23.774 0.000000 23.77414 
1 1 1   -3    6   20 o  435.728   11.342  2182.75  113.199   0.0000   0.0000  2182.75  113.199  ?   ?   435.728   11.342 0.000000 11.34218 
1 1 1   -3    6   21 f  1051.83   34.914 13047.78  840.702   0.0000   0.0000 13047.78  840.702  ?   ?   1051.83   34.914 0.000000 34.91411 
1 1 1   -3    6   22 o  521.221   18.157  3146.49  216.622   0.0000   0.0000  3146.49  216.622  ?   ?   521.221   18.157 0.000000 18.15701 
1 1 1   -3    6   23 o  221.505   7.6322  564.150   38.697   0.0000   0.0000  564.150   38.697  ?   ?   221.505   7.6322 0.000000 7.632174 
1 1 1   -3    6   24 o  304.340   9.0122  1065.98   62.807   0.0000   0.0000  1065.98   62.807  ?   ?   304.340   9.0122 0.000000 9.012192 
1 1 1   -3    6   25 o  676.554   16.636  5311.81  258.012   0.0000   0.0000  5311.81  258.012  ?   ?   676.554   16.636 0.000000 16.63556 
1 1 1   -3    6   26 o   60.845   8.3347   43.373   11.320   0.0000   0.0000   43.373   11.320  ?   ?    60.845   8.3347 0.000000 8.334702 
1 1 1   -3    6   27 o  252.945   8.1436  737.058   47.160   0.0000   0.0000  737.058   47.160  ?   ?   252.945   8.1436 0.000000 8.143604 
1 1 1   -3    6   28 o  101.481   8.3959  119.414   19.358   0.0000   0.0000  119.414   19.358  ?   ?   101.481   8.3959 0.000000 8.395941 
1 1 1   -3    6   29 o  428.084   11.550  2123.49  113.239   0.0000   0.0000  2123.49  113.239  ?   ?   428.084   11.550 0.000000 11.54953 
1 1 1   -3    6   30 o  176.904   11.421  364.068   46.068   0.0000   0.0000  364.068   46.068  ?   ?   176.904   11.421 0.000000 11.42062 
1 1 1   -3    6   31 o   69.216   12.119   57.233   18.530   0.0000   0.0000   57.233   18.530  ?   ?    69.216   12.119 0.000000 12.11922 
1 1 1   -3    6   32 o  116.804   6.6925  157.644   17.845   0.0000   0.0000  157.644   17.845  ?   ?   116.804   6.6925 0.000000 6.692479 
1 1 1   -3    6   33 o  358.783   13.792  1512.77  113.224   0.0000   0.0000  1512.77  113.224  ?   ?   358.783   13.792 0.000000 13.79170 
1 1 1   -3    6   34 o  134.879   7.1070  210.708   21.898   0.0000   0.0000  210.708   21.898  ?   ?   134.879   7.1070 0.000000 7.107017 
1 1 1   -3    6   35 f  206.328   10.084  498.716   47.554   0.0000   0.0000  498.716   47.554  ?   ?   206.328   10.084 0.000000 10.08437 
1 1 1   -3    6   37 o   61.442   8.9947   45.191   12.294   0.0000   0.0000   45.191   12.294  ?   ?    61.442   8.9947 0.000000 8.994652 
1 1 1   -3    6   38 o   87.352   7.5175   89.889   14.907   0.0000   0.0000   89.889   14.907  ?   ?    87.352   7.5175 0.000000 7.517458 
1 1 1   -3    6   39 o   25.545   10.146   4.5694   8.8725   0.0000   0.0000   4.5694   8.8725  ?   ?    25.545   10.146 0.000000 10.14617 
1 1 1   -3    6   40 o   50.987   9.9210   32.256   11.179   0.0000   0.0000   32.256   11.179  ?   ?    50.987   9.9210 0.000000 9.921002 
1 1 1   -3    6   41 o   22.946   9.3176   3.0914   7.6596   0.0000   0.0000   3.0914   7.6596  ?   ?    22.946   9.3176 0.000000 9.317555 
1 1 1   -3    6   42 o   66.091   8.2167   53.026   12.181   0.0000   0.0000   53.026   12.181  ?   ?    66.091   8.2167 0.000000 8.216670 
1 1 1   -3    6   43 o   48.833   9.6242   30.121   10.391   0.0000   0.0000   30.121   10.391  ?   ?    48.833   9.6242 0.000000 9.624242 
1 1 1   -3    6   44 o   59.025   17.601   53.260   25.609   0.0000   0.0000   53.260   25.609  ?   ?    59.025   17.601 0.000000 17.60110 
1 1 1   -3    7    1 o  1076.34   24.640 13351.93  607.987 13548.60  860.836 13156.18  858.814  1080.78   34.790  1064.83   35.230 15.94275 49.51270 
1 1 1   -3    7    2 o  122.574   6.0742  172.696   17.015  157.641   24.594  186.519   23.565  116.860   9.2558  127.265   8.1196 -10.40469 12.31255 
1 1 1   -3    7    3 o  843.253   28.009  8227.37  540.688  8227.37  540.688   0.0000   0.0000  843.253   28.009  ?   ?  0.000000 28.00870 
1 1 1   -3    7    4 o  809.223   18.959  7538.36  351.703  7474.77  498.079  7601.60  496.690  803.564   27.077  810.450   26.770 -6.885376 38.07647 
1 1 1   -3    7    5 o  474.013   12.075  2582.17  131.106  2511.02  186.313  2651.95  184.523  466.769   17.442  479.799   16.802 -13.03036 24.21875 
1 1 1   -3    7    6 o  541.575   19.016  3383.43  235.722   0.0000   0.0000  3383.43  235.722  ?   ?   541.575   19.016 0.000000 19.01586 
1 1 1   -3    7    7 o  873.437   20.429  8794.80  409.052  8708.72  578.752  8880.73  578.222  866.101   29.191  874.741   28.874 -8.640198 41.05887 
1 1 1   -3    7    8 o  487.457   12.398  2730.51  138.436  2737.92  195.395  2723.04  196.164  487.506   17.512  486.161   17.630 1.344910 24.84961 
1 1 1   -3    7    9 o  270.381   12.005  840.844   74.225   0.0000   0.0000  840.844   74.225  ?   ?   270.381   12.005 0.000000 12.00493 
1 1 1   -3    7   10 o  292.230   8.7885  980.374   58.810  1003.00   82.492  956.988   83.863  295.377   12.209  288.474   12.713 6.903259 17.62569 
1 1 1   -3    7   11 o  266.439   8.3469  814.895   50.920  824.480   71.043  804.769   73.021  267.822   11.599  264.563   12.072 3.258270 16.74073 
1 1 1   -3    7   12 o  737.581   17.377  6247.69  293.823   0.0000   0.0000  6247.69  293.823  ?   ?   737.581   17.377 0.000000 17.37709 
1 1 1   -3    7   13 o  654.895   15.653  4923.65  234.998   0.0000   0.0000  4923.65  234.998  ?   ?   654.895   15.653 0.000000 15.65288 
1 1 1   -3    7   14 o  803.963   18.791  7426.38  346.327   0.0000   0.0000  7426.38  346.327  ?   ?   803.963   18.791 0.000000 18.79107 
1 1 1   -3    7   15 o  986.147   22.941 11190.50  518.615   0.0000   0.0000 11190.50  518.615  ?   ?   986.147   22.941 0.000000 22.94058 
1 1 1   -3    7   16 o  721.870   24.459  6009.82  404.170   0.0000   0.0000  6009.82  404.170  ?   ?   721.870   24.459 0.000000 24.45871 
1 1 1   -3    7   17 o   99.082   9.7193  113.713   21.793   0.0000   0.0000  113.713   21.793  ?   ?    99.082   9.7193 0.000000 9.719319 
1 1 1   -3    7   18 o  204.675   7.3780  481.112   34.562   0.0000   0.0000  481.112   34.562  ?   ?   204.675   7.3780 0.000000 7.378032 
1 1 1   -3    7   19 o  405.460   10.750  1889.07   99.836   0.0000   0.0000  1889.07   99.836  ?   ?   405.460   10.750 0.000000 10.75041 
1 1 1   -3    7   20 o  346.771   9.8074  1382.07   77.886   0.0000   0.0000  1382.07   77.886  ?   ?   346.771   9.8074 0.000000 9.807425 
1 1 1   -3    7   21 f  865.440   20.518  8674.50  407.074   0.0000   0.0000  8674.50  407.074  ?   ?   865.440   20.518 0.000000 20.51814 
1 1 1   -3    7   22 o  356.766   13.497  1468.97  110.189   0.0000   0.0000  1468.97  110.189  ?   ?   356.766   13.497 0.000000 13.49713 
1 1 1   -3    7   23 o  562.845   19.458  3684.14  250.682   0.0000   0.0000  3684.14  250.682  ?   ?   562.845   19.458 0.000000 19.45754 
1 1 1   -3    7   24 o  308.742   8.8813  1097.03   62.794   0.0000   0.0000  1097.03   62.794  ?   ?   308.742   8.8813 0.000000 8.881264 
1 1 1   -3    7   25 o  234.751   7.8489  634.177   42.180   0.0000   0.0000  634.177   42.180  ?   ?   234.751   7.8489 0.000000 7.848864 
1 1 1   -3    7   26 f  407.092   11.038  1913.62  102.914   0.0000   0.0000  1913.62  102.914  ?   ?   407.092   11.038 0.000000 11.03779 
1 1 1   -3    7   28 o   76.759   6.3994   68.197   11.158   0.0000   0.0000   68.197   11.158  ?   ?    76.759   6.3994 0.000000 6.399394 
1 1 1   -3    7   29 o  127.783   6.7739  188.351   19.772   0.0000   0.0000  188.351   19.772  ?   ?   127.783   6.7739 0.000000 6.773928 
1 1 1   -3    7   30 o  114.712   6.8682  151.975   17.979   0.0000   0.0000  151.975   17.979  ?   ?   114.712   6.8682 0.000000 6.868159 
1 1 1   -3    7   31 o   82.903   11.764   81.358   21.731   0.0000   0.0000   81.358   21.731  ?   ?    82.903   11.764 0.000000 11.76415 
1 1 1   -3    7   32 o   59.694   15.616   43.464   21.610   0.0000   0.0000   43.464   21.610  ?   ?    59.694   15.616 0.000000 15.61571 
1 1 1   -3    7   33 o   97.394   7.1590  110.041   15.872   0.0000   0.0000  110.041   15.872  ?   ?    97.394   7.1590 0.000000 7.158955 
1 1 1   -3    7   34 o  243.160   8.2390  685.946   45.861   0.0000   0.0000  685.946   45.861  ?   ?   243.160   8.2390 0.000000 8.239038 
1 1 1   -3    7   35 o   77.342   7.8383   70.111   13.706   0.0000   0.0000   70.111   13.706  ?   ?    77.342   7.8383 0.000000 7.838292 
1 1 1   -3    7   36 o   90.380   9.1723   96.584   18.741   0.0000   0.0000   96.584   18.741  ?   ?    90.380   9.1723 0.000000 9.172271 
1 1 1   -3    7   37 o   46.505   11.253   26.761   11.865   0.0000   0.0000   26.761   11.865  ?   ?    46.505   11.253 0.000000 11.25258 
1 1 1   -3    7   38 o   86.084   7.8366   87.594   15.296   0.0000   0.0000   87.594   15.296  ?   ?    86.084   7.8366 0.000000 7.836613 
1 1 1   -3    7   39 f   30.666   13.139   1.5702   16.490   0.0000   0.0000   1.5702   16.490  ?   ?    30.666   13.139 0.000000 13.13896 
1 1 1   -3    7   40 o  110.300   7.5022  144.277   18.857   0.0000   0.0000  144.277   18.857  ?   ?   110.300   7.5022 0.000000 7.502222 
1 1 1   -3    7   41 o  110.234   7.4722  144.712   18.771   0.0000   0.0000  144.712   18.771  ?   ?   110.234   7.4722 0.000000 7.472202 
1 1 1   -3    7   42 o   41.318   9.8983   21.634   9.2524   0.0000   0.0000   21.634   9.2524  ?   ?    41.318   9.8983 0.000000 9.898262 
1 1 1   -3    7   43 o   48.061   9.8089   29.362   10.441   0.0000   0.0000   29.362   10.441  ?   ?    48.061   9.8089 0.000000 9.808888 
1 1 1   -3    8    1 o  490.467   12.064  2761.64  135.645  2865.84  192.740  2659.38  190.934  498.981   16.874  480.590   17.359 18.39041 24.20863 
1 1 1   -3    8    2 o  337.415   13.179  1309.57  101.744  1309.57  101.744   0.0000   0.0000  337.415   13.179  ?   ?  0.000000 13.17901 
1 1 1   -3    8    3 o  265.928   7.9807  811.981   48.597  879.890   69.793  748.069   67.708  276.627   11.028  254.982   11.614 21.64490 16.01544 
1 1 1   -3    8    4 o  342.772   9.4323  1349.39   74.047  1336.11  105.756  1362.16  103.712  340.719   13.567  344.070   13.173 -3.350525 18.90993 
1 1 1   -3    8    5 o  417.294   15.350  2005.43  146.595   0.0000   0.0000  2005.43  146.595  ?   ?   417.294   15.350 0.000000 15.35035 
1 1 1   -3    8    6 o  1350.03   30.984 21167.23  958.911 21314.42  1357.27 21020.55  1354.94  1345.10   44.076  1335.59   44.315 9.509888 62.50164 
1 1 1   -3    8    7 o  710.440   16.908  5805.81  275.371  5821.72  390.320  5790.04  388.552  709.739   24.024  707.813   23.981 1.925110 33.94453 
1 1 1   -3    8    8 o  333.641   13.376  1280.38  102.101   0.0000   0.0000  1280.38  102.101  ?   ?   333.641   13.376 0.000000 13.37612 
1 1 1   -3    8    9 o  415.612   10.998  1983.37  104.689  1931.79  147.811  2035.28  148.295  409.789   15.764  420.671   15.403 -10.88266 22.04000 
1 1 1   -3    8   10 o   80.084   6.3308   73.993   11.528   83.270   16.109   64.254   16.505   84.797   8.3967   74.183   9.9566 10.61449 13.02454 
1 1 1   -3    8   11 o  640.317   15.426  4706.81  226.439  4580.18  319.524  4834.56  320.946  630.750   22.132  648.111   21.632 -17.36151 30.94771 
1 1 1   -3    8   12 o  1211.58   27.728 16906.89  770.153 16864.71  1087.68 16949.30  1090.65  1206.50   39.378  1209.52   39.387 -3.022461 55.69528 
1 1 1   -3    8   13 o  1048.61   24.244 12652.10  582.784   0.0000   0.0000 12652.10  582.784  ?   ?   1048.61   24.244 0.000000 24.24355 
1 1 1   -3    8   14 o  289.607   8.5579  962.700   56.754   0.0000   0.0000  962.700   56.754  ?   ?   289.607   8.5579 0.000000 8.557872 
1 1 1   -3    8   15 o  307.118   8.8169  1082.69   62.011   0.0000   0.0000  1082.69   62.011  ?   ?   307.118   8.8169 0.000000 8.816900 
1 1 1   -3    8   16 o  479.919   11.960  2643.47  131.577   0.0000   0.0000  2643.47  131.577  ?   ?   479.919   11.960 0.000000 11.95952 
1 1 1   -3    8   17 o  526.799   18.822  3197.27  226.935   0.0000   0.0000  3197.27  226.935  ?   ?   526.799   18.822 0.000000 18.82156 
1 1 1   -3    8   18 o  574.826   20.234  3813.11  266.216   0.0000   0.0000  3813.11  266.216  ?   ?   574.826   20.234 0.000000 20.23376 
1 1 1   -3    8   19 o  256.427   8.1076  755.313   47.600   0.0000   0.0000  755.313   47.600  ?   ?   256.427   8.1076 0.000000 8.107640 
1 1 1   -3    8   20 o  683.500   16.621  5387.33  260.432   0.0000   0.0000  5387.33  260.432  ?   ?   683.500   16.621 0.000000 16.62099 
1 1 1   -3    8   21 o  100.355   6.2106  115.999   14.218   0.0000   0.0000  115.999   14.218  ?   ?   100.355   6.2106 0.000000 6.210615 
1 1 1   -3    8   22 o  322.859   9.2068  1199.01   68.073   0.0000   0.0000  1199.01   68.073  ?   ?   322.859   9.2068 0.000000 9.206799 
1 1 1   -3    8   23 o  157.216   8.9429  285.071   32.098   0.0000   0.0000  285.071   32.098  ?   ?   157.216   8.9429 0.000000 8.942892 
1 1 1   -3    8   24 o  360.580   13.637  1504.26  112.524   0.0000   0.0000  1504.26  112.524  ?   ?   360.580   13.637 0.000000 13.63724 
1 1 1   -3    8   25 o  565.472   14.203  3703.77  183.976   0.0000   0.0000  3703.77  183.976  ?   ?   565.472   14.203 0.000000 14.20349 
1 1 1   -3    8   27 o  360.272   10.067  1498.74   83.058   0.0000   0.0000  1498.74   83.058  ?   ?   360.272   10.067 0.000000 10.06653 
1 1 1   -3    8   28 o  122.297   6.4953  172.442   18.145   0.0000   0.0000  172.442   18.145  ?   ?   122.297   6.4953 0.000000 6.495312 
1 1 1   -3    8   29 o  151.781   6.9276  265.614   24.041   0.0000   0.0000  265.614   24.041  ?   ?   151.781   6.9276 0.000000 6.927615 
1 1 1   -3    8   30 o  408.850   10.881  1937.37  101.891   0.0000   0.0000  1937.37  101.891  ?   ?   408.850   10.881 0.000000 10.88072 
1 1 1   -3    8   31 o  193.962   7.6543  434.443   33.968   0.0000   0.0000  434.443   33.968  ?   ?   193.962   7.6543 0.000000 7.654280 
1 1 1   -3    8   32 o  345.005   10.014  1381.04   79.115   0.0000   0.0000  1381.04   79.115  ?   ?   345.005   10.014 0.000000 10.01364 
1 1 1   -3    8   33 o  140.255   12.221  231.769   38.903   0.0000   0.0000  231.769   38.903  ?   ?   140.255   12.221 0.000000 12.22136 
1 1 1   -3    8   34 o   42.426   14.577   19.807   17.129   0.0000   0.0000   19.807   17.129  ?   ?    42.426   14.577 0.000000 14.57714 
1 1 1   -3    8   35 o  143.724   7.4244  240.252   24.379   0.0000   0.0000  240.252   24.379  ?   ?   143.724   7.4244 0.000000 7.424425 
1 1 1   -3    8   36 o  133.149   7.2360  206.682   22.004   0.0000   0.0000  206.682   22.004  ?   ?   133.149   7.2360 0.000000 7.236047 
1 1 1   -3    8   37 o   84.240   7.8813   83.694   15.043   0.0000   0.0000   83.694   15.043  ?   ?    84.240   7.8813 0.000000 7.881337 
1 1 1   -3    8   38 o  148.829   9.3626  263.615   31.782   0.0000   0.0000  263.615   31.782  ?   ?   148.829   9.3626 0.000000 9.362594 
1 1 1   -3    8   39 o   94.788   8.8314  107.596   18.969   0.0000   0.0000  107.596   18.969  ?   ?    94.788   8.8314 0.000000 8.831363 
1 1 1   -3    8   40 o  113.643   7.4679  153.229   19.348   0.0000   0.0000  153.229   19.348  ?   ?   113.643   7.4679 0.000000 7.467915 
1 1 1   -3    8   41 o  143.221   7.6318  244.365   24.967   0.0000   0.0000  244.365   24.967  ?   ?   143.221   7.6318 0.000000 7.631842 
1 1 1   -3    8   42 o  145.647   7.7968  254.120   25.938   0.0000   0.0000  254.120   25.938  ?   ?   145.647   7.7968 0.000000 7.796799 
1 1 1   -3    9    1 o  567.251   19.319  3710.86  250.858   0.0000   0.0000  3710.86  250.858  ?   ?   567.251   19.319 0.000000 19.31915 
1 1 1   -3    9    2 o  1028.98   33.867 12340.10  797.804 12340.10  797.804   0.0000   0.0000  1028.98   33.867  ?   ?  0.000000 33.86740 
1 1 1   -3    9    3 o  752.772   17.538  6523.72  302.658  6905.81  429.575  6147.10  426.488  772.588   24.285  728.496   25.577 44.09180 35.26953 
1 1 1   -3    9    4 o  377.161   14.019  1637.30  120.999   0.0000   0.0000  1637.30  120.999  ?   ?   377.161   14.019 0.000000 14.01881 
1 1 1   -3    9    5 o  471.684   16.990  2563.50  183.413  2563.50  183.413   0.0000   0.0000  471.684   16.990  ?   ?  0.000000 16.98989 
1 1 1   -3    9    6 o  1137.14   37.314 15088.99  971.390   0.0000   0.0000 15088.99  971.390  ?   ?   1137.14   37.314 0.000000 37.31369 
1 1 1   -3    9    7 o  620.932   21.226  4445.29  301.695   0.0000   0.0000  4445.29  301.695  ?   ?   620.932   21.226 0.000000 21.22580 
1 1 1   -3    9    8 o  620.204   15.035  4417.69  213.770  4321.91  303.534  4511.95  301.114  612.417   21.654  625.848   21.017 -13.43109 30.17680 
1 1 1   -3    9    9 o  357.492   9.9259  1467.07   81.268  1363.34  115.553  1568.60  114.316  344.295   14.674  369.436   13.521 -25.14117 19.95340 
1 1 1   -3    9   10 o  482.872   17.380  2681.32  192.072   0.0000   0.0000  2681.32  192.072  ?   ?   482.872   17.380 0.000000 17.37967 
1 1 1   -3    9   11 o  1108.84   25.469 14150.40  647.419 13818.57  914.958 14483.14  916.222  1092.82   36.573  1119.05   35.761 -26.22693 51.15141 
1 1 1   -3    9   12 o  351.905   9.8324  1421.44   79.243  1350.33  111.375  1494.34  112.770  342.714   14.207  360.594   13.667 -17.88037 19.71329 
1 1 1   -3    9   13 o  704.944   13.661  5703.44  220.769  5935.95  382.213  5587.03  270.447  717.922   23.254  697.474   16.914 20.44861 28.75505 
1 1 1   -3    9   14 o  232.286   7.7726  619.442   41.331   0.0000   0.0000  619.442   41.331  ?   ?   232.286   7.7726 0.000000 7.772604 
1 1 1   -3    9   15 o  485.475   12.529  2706.93  139.317   0.0000   0.0000  2706.93  139.317  ?   ?   485.475   12.529 0.000000 12.52851 
1 1 1   -3    9   16 o  884.128   20.809  8998.99  421.761   0.0000   0.0000  8998.99  421.761  ?   ?   884.128   20.809 0.000000 20.80906 
1 1 1   -3    9   17 f  1134.39   37.466 15019.02  972.974   0.0000   0.0000 15019.02  972.974  ?   ?   1134.39   37.466 0.000000 37.46585 
1 1 1   -3    9   18 o  506.347   18.334  2957.96  212.463   0.0000   0.0000  2957.96  212.463  ?   ?   506.347   18.334 0.000000 18.33381 
1 1 1   -3    9   19 o  205.486   11.068  486.552   51.944   0.0000   0.0000  486.552   51.944  ?   ?   205.486   11.068 0.000000 11.06777 
1 1 1   -3    9   20 f  430.156   16.321  2137.63  160.649   0.0000   0.0000  2137.63  160.649  ?   ?   430.156   16.321 0.000000 16.32077 
1 1 1   -3    9   21 o  355.139   9.8764  1450.90   80.330   0.0000   0.0000  1450.90   80.330  ?   ?   355.139   9.8764 0.000000 9.876436 
1 1 1   -3    9   22 o  112.882   6.3530  146.721   16.374   0.0000   0.0000  146.721   16.374  ?   ?   112.882   6.3530 0.000000 6.352970 
1 1 1   -3    9   23 o  389.989   10.385  1752.02   92.766   0.0000   0.0000  1752.02   92.766  ?   ?   389.989   10.385 0.000000 10.38545 
1 1 1   -3    9   24 o  453.371   12.040  2373.02  125.025   0.0000   0.0000  2373.02  125.025  ?   ?   453.371   12.040 0.000000 12.04009 
1 1 1   -3    9   26 o  181.931   9.3763  382.382   38.974   0.0000   0.0000  382.382   38.974  ?   ?   181.931   9.3763 0.000000 9.376314 
1 1 1   -3    9   27 o  253.281   8.0693  739.300   46.793   0.0000   0.0000  739.300   46.793  ?   ?   253.281   8.0693 0.000000 8.069286 
1 1 1   -3    9   28 o   84.220   6.4192   82.021   12.300   0.0000   0.0000   82.021   12.300  ?   ?    84.220   6.4192 0.000000 6.419236 
1 1 1   -3    9   29 o  117.027   6.5890  158.026   17.605   0.0000   0.0000  158.026   17.605  ?   ?   117.027   6.5890 0.000000 6.589026 
1 1 1   -3    9   30 f   80.533   6.5105   75.110   11.917   0.0000   0.0000   75.110   11.917  ?   ?    80.533   6.5105 0.000000 6.510531 
1 1 1   -3    9   31 o  192.367   12.117  432.288   53.165   0.0000   0.0000  432.288   53.165  ?   ?   192.367   12.117 0.000000 12.11729 
1 1 1   -3    9   32 o  100.761   7.1460  117.671   16.399   0.0000   0.0000  117.671   16.399  ?   ?   100.761   7.1460 0.000000 7.146019 
1 1 1   -3    9   33 o   61.961   8.4123   45.250   11.641   0.0000   0.0000   45.250   11.641  ?   ?    61.961   8.4123 0.000000 8.412318 
1 1 1   -3    9   34 o  134.206   12.282  213.840   37.370   0.0000   0.0000  213.840   37.370  ?   ?   134.206   12.282 0.000000 12.28246 
1 1 1   -3    9   35 o   57.457   15.286   41.327   20.484   0.0000   0.0000   41.327   20.484  ?   ?    57.457   15.286 0.000000 15.28576 
1 1 1   -3    9   36 o   86.608   13.712   92.430   26.319   0.0000   0.0000   92.430   26.319  ?   ?    86.608   13.712 0.000000 13.71201 
1 1 1   -3    9   37 o   79.751   7.6487   75.016   13.813   0.0000   0.0000   75.016   13.813  ?   ?    79.751   7.6487 0.000000 7.648741 
1 1 1   -3    9   38 o  171.650   7.5814  346.333   29.759   0.0000   0.0000  346.333   29.759  ?   ?   171.650   7.5814 0.000000 7.581428 
1 1 1   -3    9   39 o   69.838   7.8823   58.271   12.399   0.0000   0.0000   58.271   12.399  ?   ?    69.838   7.8823 0.000000 7.882326 
1 1 1   -3    9   40 o   98.573   8.9881  117.361   20.087   0.0000   0.0000  117.361   20.087  ?   ?    98.573   8.9881 0.000000 8.988079 
1 1 1   -3    9   41 o  105.081   9.1073  134.063   21.722   0.0000   0.0000  134.063   21.722  ?   ?   105.081   9.1073 0.000000 9.107305 
1 1 1   -3    9   42 o  108.022   7.5342  139.803   18.540   0.0000   0.0000  139.803   18.540  ?   ?   108.022   7.5342 0.000000 7.534213 
1 1 1   -3   10    2 o  126.031   8.1449  182.997   23.406   0.0000   0.0000  182.997   23.406  ?   ?   126.031   8.1449 0.000000 8.144870 
1 1 1   -3   10    3 o  551.597   18.877  3508.79  238.343   0.0000   0.0000  3508.79  238.343  ?   ?   551.597   18.877 0.000000 18.87652 
1 1 1   -3   10    4 o  647.139   15.215  4814.71  225.714  5299.09  320.965  4340.80  317.480  677.740   20.683  612.942   22.633 64.79840 30.65983 
1 1 1   -3   10    5 f  1024.98   23.481 12119.98  551.723 12561.07  782.233 11683.33  778.291  1039.76   32.859  1002.30   33.921 37.46698 47.22650 
1 1 1   -3   10    6 o   86.841   5.9267   86.875   11.728   71.206   17.291  100.224   15.960   78.162   9.8699   93.178   7.5362 -15.01643 12.41807 
1 1 1   -3   10    7 o  535.219   13.147  3288.32  161.308  3399.39  230.222  3181.22  226.082  543.476   18.506  525.693   18.790 17.78314 26.37291 
1 1 1   -3   10    8 o  900.492   20.868  9324.31  430.778  9523.75  610.795  9126.93  607.641  908.184   29.376  888.934   29.860 19.25018 41.88789 
1 1 1   -3   10    9 o   75.534   6.1566   65.847   10.568   93.492   15.471   41.661   14.471   89.979   7.5704   59.313   11.049 30.66605 13.39359 
1 1 1   -3   10   10 o  437.488   11.398  2197.09  114.215  2163.42  162.494  2229.97  160.571  433.775   16.370  440.441   15.929 -6.665924 22.84128 
1 1 1   -3   10   11 o  990.740   22.910 11288.64  520.340 11086.20  736.324 11490.59  735.421  979.554   32.836  997.429   32.205 -17.87457 45.99348 
1 1 1   -3   10   12 o  273.210   12.031  858.078   75.169  858.078   75.169   0.0000   0.0000  273.210   12.031  ?   ?  0.000000 12.03117 
1 1 1   -3   10   13 o  341.194   9.6993  1336.35   75.787  1436.19  106.353  1233.35  108.026  353.505   13.147  327.459   14.426 26.04584 19.51754 
1 1 1   -3   10   14 o  194.033   10.643  433.238   47.160   0.0000   0.0000  433.238   47.160  ?   ?   194.033   10.643 0.000000 10.64303 
1 1 1   -3   10   15 o  621.333   21.511  4449.85  305.939   0.0000   0.0000  4449.85  305.939  ?   ?   621.333   21.511 0.000000 21.51130 
1 1 1   -3   10   16 o  374.388   10.264  1609.74   88.013   0.0000   0.0000  1609.74   88.013  ?   ?   374.388   10.264 0.000000 10.26442 
1 1 1   -3   10   17 o  260.665   8.1644  780.311   48.727   0.0000   0.0000  780.311   48.727  ?   ?   260.665   8.1644 0.000000 8.164387 
1 1 1   -3   10   18 o  480.712   12.384  2657.78  136.354   0.0000   0.0000  2657.78  136.354  ?   ?   480.712   12.384 0.000000 12.38355 
1 1 1   -3   10   19 o  269.486   8.5596  834.611   52.812   0.0000   0.0000  834.611   52.812  ?   ?   269.486   8.5596 0.000000 8.559552 
1 1 1   -3   10   20 o  157.279   10.366  285.578   37.168   0.0000   0.0000  285.578   37.168  ?   ?   157.279   10.366 0.000000 10.36648 
1 1 1   -3   10   21 o  382.934   15.176  1695.69  132.961   0.0000   0.0000  1695.69  132.961  ?   ?   382.934   15.176 0.000000 15.17618 
1 1 1   -3   10   22 o  141.678   6.5554  230.935   21.234   0.0000   0.0000  230.935   21.234  ?   ?   141.678   6.5554 0.000000 6.555449 
1 1 1   -3   10   23 o  323.181   9.4928  1202.73   70.254   0.0000   0.0000  1202.73   70.254  ?   ?   323.181   9.4928 0.000000 9.492821 
1 1 1   -3   10   25 o  150.656   6.6536  261.307   22.923   0.0000   0.0000  261.307   22.923  ?   ?   150.656   6.6536 0.000000 6.653564 
1 1 1   -3   10   26 o   70.366   8.0574   57.723   12.763   0.0000   0.0000   57.723   12.763  ?   ?    70.366   8.0574 0.000000 8.057415 
1 1 1   -3   10   27 o  196.163   9.6430  444.998   43.231   0.0000   0.0000  444.998   43.231  ?   ?   196.163   9.6430 0.000000 9.643033 
1 1 1   -3   10   28 o  211.043   7.6898  513.511   37.141   0.0000   0.0000  513.511   37.141  ?   ?   211.043   7.6898 0.000000 7.689789 
1 1 1   -3   10   29 o   76.044   6.5141   67.004   11.247   0.0000   0.0000   67.004   11.247  ?   ?    76.044   6.5141 0.000000 6.514104 
1 1 1   -3   10   30 o   34.673   9.3380   14.365   7.5871   0.0000   0.0000   14.365   7.5871  ?   ?    34.673   9.3380 0.000000 9.338021 
1 1 1   -3   10   31 o  195.421   7.5910  441.107   33.943   0.0000   0.0000  441.107   33.943  ?   ?   195.421   7.5910 0.000000 7.591022 
1 1 1   -3   10   32 o  147.286   7.0538  250.827   23.748   0.0000   0.0000  250.827   23.748  ?   ?   147.286   7.0538 0.000000 7.053826 
1 1 1   -3   10   33 o  202.961   7.7468  477.351   35.978   0.0000   0.0000  477.351   35.978  ?   ?   202.961   7.7468 0.000000 7.746782 
1 1 1   -3   10   34 o  118.155   7.0768  162.189   19.081   0.0000   0.0000  162.189   19.081  ?   ?   118.155   7.0768 0.000000 7.076822 
1 1 1   -3   10   35 o  149.926   7.3956  261.797   25.340   0.0000   0.0000  261.797   25.340  ?   ?   149.926   7.3956 0.000000 7.395559 
1 1 1   -3   10   36 o   98.546   12.939  118.652   28.525   0.0000   0.0000  118.652   28.525  ?   ?    98.546   12.939 0.000000 12.93914 
1 1 1   -3   10   37 o  127.096   12.725  197.701   36.577   0.0000   0.0000  197.701   36.577  ?   ?   127.096   12.725 0.000000 12.72492 
1 1 1   -3   10   38 o  168.319   13.162  350.720   50.382   0.0000   0.0000  350.720   50.382  ?   ?   168.319   13.162 0.000000 13.16166 
1 1 1   -3   10   39 o   45.755   8.9278   25.739   9.0280   0.0000   0.0000   25.739   9.0280  ?   ?    45.755   8.9278 0.000000 8.927754 
1 1 1   -3   10   40 o   91.076   7.4607   98.792   15.441   0.0000   0.0000   98.792   15.441  ?   ?    91.076   7.4607 0.000000 7.460706 
1 1 1   -3   10   41 o  113.555   7.4035  153.608   19.168   0.0000   0.0000  153.608   19.168  ?   ?   113.555   7.4035 0.000000 7.403523 
1 1 1   -3   11    1 o  497.649   12.225  2844.55  139.470  2623.64  197.965  3062.24  196.522  477.004   18.137  515.620   16.648 -38.61606 24.61880 
1 1 1   -3   11    2 o  307.498   11.963  1087.46   84.172   0.0000   0.0000  1087.46   84.172  ?   ?   307.498   11.963 0.000000 11.96345 
1 1 1   -3   11    3 o  742.594   24.627  6373.82  418.664   0.0000   0.0000  6373.82  418.664  ?   ?   742.594   24.627 0.000000 24.62724 
1 1 1   -3   11    4 o  616.308   20.780  4378.92  293.170   0.0000   0.0000  4378.92  293.170  ?   ?   616.308   20.780 0.000000 20.77994 
1 1 1   -3   11    5 o  480.255   11.870  2647.22  130.689  2788.62  186.833  2511.74  182.875  492.328   16.577  467.161   17.105 25.16721 23.82001 
1 1 1   -3   11    6 f  800.455   18.770  7365.30  344.421  7095.66  489.305  7630.10  484.894  783.953   27.268  813.229   26.043 -29.27570 37.70662 
1 1 1   -3   11    7 o   34.715   6.1756   14.233   4.7345   16.608   7.1022   12.334   6.3516   37.314   8.4941   32.219   8.4841 5.095043 12.00544 
1 1 1   -3   11    8 o  1098.87   25.073 13897.68  631.618 14322.88  895.917 13477.52  890.592  1112.82   35.163  1079.20   36.049 33.62048 50.35836 
1 1 1   -3   11    9 o  535.799   13.172  3294.17  161.794  3411.98  230.891  3180.50  226.787  544.694   18.518  525.840   18.844 18.85480 26.41957 
1 1 1   -3   11   10 o  896.312   20.849  9234.03  428.385  9174.77  607.700  9292.56  603.972  891.662   29.771  897.449   29.396 -5.786804 41.83883 
1 1 1   -3   11   11 o  964.467   22.298 10697.84  493.006 10856.06  698.618 10540.88  695.822  969.469   31.476  955.196   31.821 14.27240 44.75852 
1 1 1   -3   11   12 o  883.062   20.599  8965.84  417.001  8761.43  590.510  9169.18  588.949  871.013   29.617  891.239   28.864 -20.22583 41.35551 
1 1 1   -3   11   13 o  755.922   17.868  6566.50  309.643  6740.23  438.267  6393.35  437.536  764.511   25.040  744.441   25.676 20.07031 35.86505 
1 1 1   -3   11   14 o  197.407   7.3836  447.525   33.355  450.162   46.877  444.821   47.471  197.806   10.374  196.612   10.571 1.194229 14.81100 
1 1 1   -3   11   15 o  542.709   19.265  3393.68  239.301   0.0000   0.0000  3393.68  239.301  ?   ?   542.709   19.265 0.000000 19.26495 
1 1 1   -3   11   16 o  385.954   10.150  1710.91   89.728   0.0000   0.0000  1710.91   89.728  ?   ?   385.954   10.150 0.000000 10.15005 
1 1 1   -3   11   17 o  280.479   8.3949  903.571   53.917   0.0000   0.0000  903.571   53.917  ?   ?   280.479   8.3949 0.000000 8.394905 
1 1 1   -3   11   18 o  520.998   12.822  3121.80  153.143   0.0000   0.0000  3121.80  153.143  ?   ?   520.998   12.822 0.000000 12.82222 
1 1 1   -3   11   19 o  395.568   10.420  1799.63   94.405   0.0000   0.0000  1799.63   94.405  ?   ?   395.568   10.420 0.000000 10.41969 
1 1 1   -3   11   20 o  386.728   10.640  1721.32   94.241   0.0000   0.0000  1721.32   94.241  ?   ?   386.728   10.640 0.000000 10.64009 
1 1 1   -3   11   21 o  681.562   23.741  5434.52  370.380   0.0000   0.0000  5434.52  370.380  ?   ?   681.562   23.741 0.000000 23.74143 
1 1 1   -3   11   22 o  500.845   18.431  2917.70  211.258   0.0000   0.0000  2917.70  211.258  ?   ?   500.845   18.431 0.000000 18.43111 
1 1 1   -3   11   24 o  382.950   10.395  1691.55   91.171   0.0000   0.0000  1691.55   91.171  ?   ?   382.950   10.395 0.000000 10.39480 
1 1 1   -3   11   25 o  319.027   9.3368  1173.57   68.211   0.0000   0.0000  1173.57   68.211  ?   ?   319.027   9.3368 0.000000 9.336779 
1 1 1   -3   11   26 o  206.583   7.3703  491.548   34.849   0.0000   0.0000  491.548   34.849  ?   ?   206.583   7.3703 0.000000 7.370327 
1 1 1   -3   11   27 o  149.081   6.8844  256.174   23.465   0.0000   0.0000  256.174   23.465  ?   ?   149.081   6.8844 0.000000 6.884363 
1 1 1   -3   11   28 o  133.240   8.5392  205.487   25.945   0.0000   0.0000  205.487   25.945  ?   ?   133.240   8.5392 0.000000 8.539208 
1 1 1   -3   11   29 o   27.548   9.7893   7.5608   7.7638   0.0000   0.0000   7.5608   7.7638  ?   ?    27.548   9.7893 0.000000 9.789314 
1 1 1   -3   11   30 o   59.377   7.5076   41.277   9.9911   0.0000   0.0000   41.277   9.9911  ?   ?    59.377   7.5076 0.000000 7.507570 
1 1 1   -3   11   31 f  365.477   10.343  1551.05   86.572   0.0000   0.0000  1551.05   86.572  ?   ?   365.477   10.343 0.000000 10.34325 
1 1 1   -3   11   32 o  238.030   8.1681  656.205   44.505   0.0000   0.0000  656.205   44.505  ?   ?   238.030   8.1681 0.000000 8.168075 
1 1 1   -3   11   33 o   78.675   8.8986   72.797   15.768   0.0000   0.0000   72.797   15.768  ?   ?    78.675   8.8986 0.000000 8.898637 
1 1 1   -3   11   34 o   63.392   9.4462   47.922   13.309   0.0000   0.0000   47.922   13.309  ?   ?    63.392   9.4462 0.000000 9.446181 
1 1 1   -3   11   35 o   41.244   8.9598   20.654   8.2286   0.0000   0.0000   20.654   8.2286  ?   ?    41.244   8.9598 0.000000 8.959765 
1 1 1   -3   11   36 o   91.883   7.1587   98.945   14.960   0.0000   0.0000   98.945   14.960  ?   ?    91.883   7.1587 0.000000 7.158678 
1 1 1   -3   11   37 o  113.558   7.0854  151.212   18.353   0.0000   0.0000  151.212   18.353  ?   ?   113.558   7.0854 0.000000 7.085419 
1 1 1   -3   11   38 o   61.926   14.517   49.839   20.248   0.0000   0.0000   49.839   20.248  ?   ?    61.926   14.517 0.000000 14.51681 
1 1 1   -3   11   39 o   62.762   14.800   52.131   20.946   0.0000   0.0000   52.131   20.946  ?   ?    62.762   14.800 0.000000 14.80018 
1 1 1   -3   11   40 o  107.698   13.308  148.623   32.157   0.0000   0.0000  148.623   32.157  ?   ?   107.698   13.308 0.000000 13.30751 
1 1 1   -3   12    1 o  536.693   18.364  3318.29  225.604   0.0000   0.0000  3318.29  225.604  ?   ?   536.693   18.364 0.000000 18.36379 
1 1 1   -3   12    2 o   97.721   5.5542  109.846   12.391  116.187   17.958  104.084   17.119  100.340   7.8701   94.930   7.9392 5.410027 11.17901 
1 1 1   -3   12    3 o  272.561   7.9098  852.754   49.371  902.249   70.947  806.282   68.746  280.179   11.068  264.816   11.350 15.36374 15.85328 
1 1 1   -3   12    4 o  829.909   27.273  7953.30  518.170   0.0000   0.0000  7953.30  518.170  ?   ?   829.909   27.273 0.000000 27.27296 
1 1 1   -3   12    5 o  271.924   11.104  849.755   69.076   0.0000   0.0000  849.755   69.076  ?   ?   271.924   11.104 0.000000 11.10444 
1 1 1   -3   12    6 o  621.412   14.678  4432.74  209.102  4757.68  298.076  4117.90  293.409  643.040   20.246  598.055   21.436 44.98480 29.48510 
1 1 1   -3   12    7 o  934.950   21.551 10049.48  461.897 10084.97  655.788 10014.54  650.683  934.682   30.647  931.437   30.514 3.244568 43.24768 
1 1 1   -3   12    8 o  825.093   19.129  7821.23  361.825  8021.00  514.652  7625.99  508.795  834.190   26.948  813.303   27.328 20.88641 38.37961 
1 1 1   -3   12    9 o  192.808   9.6050  427.415   42.321   0.0000   0.0000  427.415   42.321  ?   ?   192.808   9.6050 0.000000 9.605022 
1 1 1   -3   12   10 o  467.131   11.670  2503.50  124.968  2781.35  179.477  2242.02  174.107  491.919   15.936  441.490   17.236 50.42941 23.47425 
1 1 1   -3   12   11 f  905.386   29.780  9466.49  617.257   0.0000   0.0000  9466.49  617.257  ?   ?   905.386   29.780 0.000000 29.77999 
1 1 1   -3   12   12 o  1251.01   28.604 18055.42  820.318 18233.29  1161.87 17878.63  1158.34  1252.46   40.520  1240.09   40.802 12.37329 57.50313 
1 1 1   -3   12   13 o  296.075   8.8166  1006.38   59.774  1062.64   85.519  952.633   83.582  304.026   12.296  287.801   12.700 16.22464 17.67664 
1 1 1   -3   12   14 o  503.286   12.704  2910.07  146.452  2835.95  207.743  2983.31  206.490  496.212   18.294  509.033   17.722 -12.82047 25.47040 
1 1 1   -3   12   15 o  745.226   25.151  6423.18  429.062   0.0000   0.0000  6423.18  429.062  ?   ?   745.226   25.151 0.000000 25.15101 
1 1 1   -3   12   16 o  391.097   15.022  1761.96  134.435   0.0000   0.0000  1761.96  134.435  ?   ?   391.097   15.022 0.000000 15.02231 
1 1 1   -3   12   17 o  682.584   15.907  5366.62  248.905   0.0000   0.0000  5366.62  248.905  ?   ?   682.584   15.907 0.000000 15.90661 
1 1 1   -3   12   18 o  168.381   10.395  327.033   39.931   0.0000   0.0000  327.033   39.931  ?   ?   168.381   10.395 0.000000 10.39529 
1 1 1   -3   12   19 o  139.934   6.3839  225.169   20.425   0.0000   0.0000  225.169   20.425  ?   ?   139.934   6.3839 0.000000 6.383946 
1 1 1   -3   12   20 o  398.334   10.567  1826.60   96.408   0.0000   0.0000  1826.60   96.408  ?   ?   398.334   10.567 0.000000 10.56692 
1 1 1   -3   12   21 o  245.163   10.701  693.202   59.996   0.0000   0.0000  693.202   59.996  ?   ?   245.163   10.701 0.000000 10.70078 
1 1 1   -3   12   22 o  128.510   10.138  191.285   29.626   0.0000   0.0000  191.285   29.626  ?   ?   128.510   10.138 0.000000 10.13830 
1 1 1   -3   12   23 o  231.097   11.822  617.845   62.420   0.0000   0.0000  617.845   62.420  ?   ?   231.097   11.822 0.000000 11.82155 
1 1 1   -3   12   26 o  163.470   6.8090  307.810   25.461   0.0000   0.0000  307.810   25.461  ?   ?   163.470   6.8090 0.000000 6.809042 
1 1 1   -3   12   27 o  285.862   8.6852  942.864   56.850   0.0000   0.0000  942.864   56.850  ?   ?   285.862   8.6852 0.000000 8.685205 
1 1 1   -3   12   28 o  100.030   6.5968  115.601   15.043   0.0000   0.0000  115.601   15.043  ?   ?   100.030   6.5968 0.000000 6.596823 
1 1 1   -3   12   29 o  301.483   8.9543  1050.56   61.817   0.0000   0.0000  1050.56   61.817  ?   ?   301.483   8.9543 0.000000 8.954268 
1 1 1   -3   12   30 o  224.336   10.339  584.523   53.028   0.0000   0.0000  584.523   53.028  ?   ?   224.336   10.339 0.000000 10.33887 
1 1 1   -3   12   31 o  135.329   8.7792  212.810   27.089   0.0000   0.0000  212.810   27.089  ?   ?   135.329   8.7792 0.000000 8.779188 
1 1 1   -3   12   32 o   57.408   7.6839   38.773   9.8587   0.0000   0.0000   38.773   9.8587  ?   ?    57.408   7.6839 0.000000 7.683869 
1 1 1   -3   12   33 o   82.621   7.0104   79.525   13.153   0.0000   0.0000   79.525   13.153  ?   ?    82.621   7.0104 0.000000 7.010373 
1 1 1   -3   12   34 o  151.795   7.2729  268.036   25.235   0.0000   0.0000  268.036   25.235  ?   ?   151.795   7.2729 0.000000 7.272923 
1 1 1   -3   12   35 o  100.706   6.8923  118.365   15.816   0.0000   0.0000  118.365   15.816  ?   ?   100.706   6.8923 0.000000 6.892333 
1 1 1   -3   12   36 o  209.501   7.9658  514.805   38.187   0.0000   0.0000  514.805   38.187  ?   ?   209.501   7.9658 0.000000 7.965771 
1 1 1   -3   12   37 o   93.946   7.1723  103.838   15.330   0.0000   0.0000  103.838   15.330  ?   ?    93.946   7.1723 0.000000 7.172285 
1 1 1   -3   12   38 o   65.128   7.6354   50.605   11.184   0.0000   0.0000   50.605   11.184  ?   ?    65.128   7.6354 0.000000 7.635402 
1 1 1   -3   12   39 o   32.978   9.2670   13.450   7.2946   0.0000   0.0000   13.450   7.2946  ?   ?    32.978   9.2670 0.000000 9.266981 
1 1 1   -3   13    1 o  916.872   29.992  9724.21  629.543   0.0000   0.0000  9724.21  629.543  ?   ?   916.872   29.992 0.000000 29.99177 
1 1 1   -3   13    2 o  293.472   8.2454  988.531   55.417  1002.68   79.062  974.865   77.699  295.365   11.700  291.236   11.661 4.129822 16.51879 
1 1 1   -3   13    3 o  975.245   22.303 10943.43  498.629 11333.83  706.426 10555.80  703.918  990.217   31.159  955.321   32.188 34.89569 44.79872 
1 1 1   -3   13    4 o  557.940   13.381  3572.68  171.154  3750.45  243.664  3399.55  240.463  571.010   18.639  543.539   19.329 27.47180 26.85213 
1 1 1   -3   13    5 o  1304.06   42.229 19742.72  1260.76   0.0000   0.0000 19742.72  1260.76  ?   ?   1304.06   42.229 0.000000 42.22899 
1 1 1   -3   13    6 o  437.079   15.495  2195.81  155.009   0.0000   0.0000  2195.81  155.009  ?   ?   437.079   15.495 0.000000 15.49481 
1 1 1   -3   13    7 o  494.195   12.063  2801.99  136.664  3057.34  195.883  2559.81  190.764  515.745   16.589  471.777   17.670 43.96762 24.23679 
1 1 1   -3   13    8 o  1234.80   27.717 17564.46  784.581 18955.72  1112.47 16187.66  1106.68  1279.42   37.972  1181.25   40.930 98.17139 55.83073 
1 1 1   -3   13    9 o  421.765   10.744  2041.90  103.793  2226.84  150.040  1872.19  143.733  440.182   14.890  403.513   15.567 36.66885 21.54206 
1 1 1   -3   13   10 o  217.932   7.3580  545.231   36.708  566.114   54.332  527.693   49.790  221.886   10.713  214.242   10.167 7.644165 14.76934 
1 1 1   -3   13   11 o  1175.52   26.661 15929.21  718.476 16641.86  1019.72 15226.65  1012.48  1197.78   37.182  1145.13   38.624 52.64941 53.61233 
1 1 1   -3   13   12 o  457.644   11.792  2405.22  123.613  2283.63  177.763  2519.08  172.010  445.404   17.443  467.982   16.057 -22.57767 23.70870 
1 1 1   -3   13   13 o  494.211   12.419  2805.80  140.594  2860.67  201.186  2753.43  196.554  498.466   17.634  489.031   17.561 9.435730 24.88668 
1 1 1   -3   13   14 o  568.638   19.710  3728.27  256.546   0.0000   0.0000  3728.27  256.546  ?   ?   568.638   19.710 0.000000 19.71002 
1 1 1   -3   13   15 o  353.875   9.8324  1438.57   79.687  1422.42  113.420  1454.31  111.983  351.468   14.106  355.431   13.770 -3.962616 19.71208 
1 1 1   -3   13   16 o  523.484   18.581  3165.05  222.630   0.0000   0.0000  3165.05  222.630  ?   ?   523.484   18.581 0.000000 18.58105 
1 1 1   -3   13   17 o  203.775   10.645  478.463   49.556   0.0000   0.0000  478.463   49.556  ?   ?   203.775   10.645 0.000000 10.64528 
1 1 1   -3   13   19 o  385.582   10.141  1710.75   89.557   0.0000   0.0000  1710.75   89.557  ?   ?   385.582   10.141 0.000000 10.14052 
1 1 1   -3   13   20 o  234.650   11.655  635.732   62.498   0.0000   0.0000  635.732   62.498  ?   ?   234.650   11.655 0.000000 11.65494 
1 1 1   -3   13   21 f  353.396   9.6865  1438.00   78.400   0.0000   0.0000  1438.00   78.400  ?   ?   353.396   9.6865 0.000000 9.686458 
1 1 1   -3   13   23 o   27.391   6.6442   8.9657   4.1289   0.0000   0.0000   8.9657   4.1289  ?   ?    27.391   6.6442 0.000000 6.644219 
1 1 1   -3   13   25 o  217.977   7.4513  547.256   37.179   0.0000   0.0000  547.256   37.179  ?   ?   217.977   7.4513 0.000000 7.451273 
1 1 1   -3   13   26 o  109.308   10.300  139.202   25.506   0.0000   0.0000  139.202   25.506  ?   ?   109.308   10.300 0.000000 10.30025 
1 1 1   -3   13   28 o  246.505   10.781  704.904   60.777   0.0000   0.0000  704.904   60.777  ?   ?   246.505   10.781 0.000000 10.78123 
1 1 1   -3   13   29 o  219.310   7.7904  555.315   39.105   0.0000   0.0000  555.315   39.105  ?   ?   219.310   7.7904 0.000000 7.790411 
1 1 1   -3   13   30 o  205.101   7.7734  486.129   36.483   0.0000   0.0000  486.129   36.483  ?   ?   205.101   7.7734 0.000000 7.773366 
1 1 1   -3   13   31 o   62.060   7.2633   45.054   10.138   0.0000   0.0000   45.054   10.138  ?   ?    62.060   7.2633 0.000000 7.263323 
1 1 1   -3   13   33 o   35.361   10.106   15.003   8.6014   0.0000   0.0000   15.003   8.6014  ?   ?    35.361   10.106 0.000000 10.10599 
1 1 1   -3   13   34 o   76.056   8.7999   68.465   15.060   0.0000   0.0000   68.465   15.060  ?   ?    76.056   8.7999 0.000000 8.799906 
1 1 1   -3   13   35 o  184.526   7.5923  397.934   32.048   0.0000   0.0000  397.934   32.048  ?   ?   184.526   7.5923 0.000000 7.592321 
1 1 1   -3   13   36 o   27.067   9.0458   8.2277   6.5930   0.0000   0.0000   8.2277   6.5930  ?   ?    27.067   9.0458 0.000000 9.045824 
1 1 1   -3   13   37 o   42.234   8.8189   21.863   8.2624   0.0000   0.0000   21.863   8.2624  ?   ?    42.234   8.8189 0.000000 8.818911 
1 1 1   -3   13   38 f   35.612   9.3884   15.733   7.7720   0.0000   0.0000   15.733   7.7720  ?   ?    35.612   9.3884 0.000000 9.388382 
1 1 1   -3   13   39 o   85.231   7.3782   86.472   14.274   0.0000   0.0000   86.472   14.274  ?   ?    85.231   7.3782 0.000000 7.378157 
1 1 1   -3   14    1 o  583.107   19.788  3912.97  264.129  3912.97  264.129   0.0000   0.0000  583.107   19.788  ?   ?  0.000000 19.78785 
1 1 1   -3   14    2 o  347.130   9.2153  1382.98   73.269  1438.35  104.215  1328.86  103.031  353.803   12.870  340.027   13.243 13.77631 18.46681 
1 1 1   -3   14    3 o  828.767   19.286  7892.44  366.416  7293.45  519.163  8486.97  517.224  795.024   28.532  858.101   26.324 -63.07654 38.82042 
1 1 1   -3   14    4 o  930.246   21.395  9948.16  456.267  9942.38  646.732  9953.88  643.795  928.091   30.438  928.662   30.281 -0.5702515 42.93534 
1 1 1   -3   14    5 o  350.914   9.3621  1413.26   75.246  1461.09  108.181  1368.43  104.731  356.583   13.257  345.074   13.264 11.50946 18.75323 
1 1 1   -3   14    6 o  735.355   24.322  6228.74  409.451   0.0000   0.0000  6228.74  409.451  ?   ?   735.355   24.322 0.000000 24.32226 
1 1 1   -3   14    7 o  242.897   10.404  677.990   57.798   0.0000   0.0000  677.990   57.798  ?   ?   242.897   10.404 0.000000 10.40405 
1 1 1   -3   14    8 o  503.567   17.411  2916.27  200.695   0.0000   0.0000  2916.27  200.695  ?   ?   503.567   17.411 0.000000 17.41140 
1 1 1   -3   14    9 o  849.983   19.453  8304.76  379.057  8863.83  539.474  7759.58  532.725  876.590   26.877  819.813   28.389 56.77722 39.09364 
1 1 1   -3   14   10 o  303.747   11.958  1060.41   83.103   0.0000   0.0000  1060.41   83.103  ?   ?   303.747   11.958 0.000000 11.95787 
1 1 1   -3   14   11 o  790.685   18.373  7188.15  333.037  7426.91  474.810  6956.92  467.253  802.090   25.856  776.175   26.298 25.91565 36.87986 
1 1 1   -3   14   12 o  112.569   6.1275  145.734   15.753  179.651   24.332  121.259   20.669  124.854   8.5528  102.428   8.8905 22.42565 12.33660 
1 1 1   -3   14   13 o  521.466   12.977  3123.28  155.131  3074.37  222.958  3169.18  215.984  516.439   18.864  524.485   17.990 -8.045654 26.06713 
1 1 1   -3   14   14 o  565.447   13.780  3675.11  178.619  3783.84  255.859  3571.74  249.473  572.617   19.520  556.304   19.593 16.31305 27.65654 
1 1 1   -3   14   15 o  223.884   7.6744  575.818   39.330  520.954   57.701  623.428   53.751  212.587   11.887  232.783   10.096 -20.19603 15.59620 
1 1 1   -3   14   16 o  581.299   20.115  3911.89  267.649   0.0000   0.0000  3911.89  267.649  ?   ?   581.299   20.115 0.000000 20.11507 
1 1 1   -3   14   17 o  569.138   19.879  3755.12  258.965   0.0000   0.0000  3755.12  258.965  ?   ?   569.138   19.879 0.000000 19.87887 
1 1 1   -3   14   22 o  304.316   12.123  1070.94   84.405   0.0000   0.0000  1070.94   84.405  ?   ?   304.316   12.123 0.000000 12.12313 
1 1 1   -3   14   23 o  233.929   7.7313  630.051   41.404   0.0000   0.0000  630.051   41.404  ?   ?   233.929   7.7313 0.000000 7.731315 
1 1 1   -3   14   25 o  177.900   6.9683  364.546   28.364   0.0000   0.0000  364.546   28.364  ?   ?   177.900   6.9683 0.000000 6.968307 
1 1 1   -3   14   26 o  132.141   10.359  202.974   31.130   0.0000   0.0000  202.974   31.130  ?   ?   132.141   10.359 0.000000 10.35937 
1 1 1   -3   14   27 o  232.511   7.8759  623.564   41.919   0.0000   0.0000  623.564   41.919  ?   ?   232.511   7.8759 0.000000 7.875867 
1 1 1   -3   14   29 o  178.080   11.411  369.868   46.338   0.0000   0.0000  369.868   46.338  ?   ?   178.080   11.411 0.000000 11.41077 
1 1 1   -3   14   30 o  187.478   11.658  411.167   49.855   0.0000   0.0000  411.167   49.855  ?   ?   187.478   11.658 0.000000 11.65764 
1 1 1   -3   14   31 o  199.760   7.5797  461.972   34.648   0.0000   0.0000  461.972   34.648  ?   ?   199.760   7.5797 0.000000 7.579746 
1 1 1   -3   14   32 o  120.722   8.7212  170.256   23.973   0.0000   0.0000  170.256   23.973  ?   ?   120.722   8.7212 0.000000 8.721237 
1 1 1   -3   14   33 o   70.748   12.105   60.815   18.928   0.0000   0.0000   60.815   18.928  ?   ?    70.748   12.105 0.000000 12.10542 
1 1 1   -3   14   34 o   59.084   9.1997   41.857   12.055   0.0000   0.0000   41.857   12.055  ?   ?    59.084   9.1997 0.000000 9.199739 
1 1 1   -3   14   35 o   31.388   9.9215   11.562   7.9912   0.0000   0.0000   11.562   7.9912  ?   ?    31.388   9.9215 0.000000 9.921535 
1 1 1   -3   14   36 o   21.596   8.5828   3.0583   6.3525   0.0000   0.0000   3.0583   6.3525  ?   ?    21.596   8.5828 0.000000 8.582762 
1 1 1   -3   14   37 f   79.151   8.9237   75.292   15.910   0.0000   0.0000   75.292   15.910  ?   ?    79.151   8.9237 0.000000 8.923698 
1 1 1   -3   14   38 o   75.242   7.2004   67.256   12.268   0.0000   0.0000   67.256   12.268  ?   ?    75.242   7.2004 0.000000 7.200387 
1 1 1   -3   15    2 o  393.303   14.370  1777.82  129.343  1777.82  129.343   0.0000   0.0000  393.303   14.370  ?   ?  0.000000 14.36970 
1 1 1   -3   15    3 o  275.437   7.9368  870.668   50.063  951.720   71.466  792.571   70.151  287.837   10.850  262.581   11.683 25.25558 15.94431 
1 1 1   -3   15    4 o  459.321   11.452  2420.35  120.589  2385.07  171.685  2454.70  169.415  455.455   16.470  462.102   16.017 -6.647522 22.97402 
1 1 1   -3   15    5 o  619.247   14.690  4401.79  208.531  4539.27  296.577  4267.36  293.266  628.064   20.626  608.892   21.041 19.17188 29.46509 
1 1 1   -3   15    6 o  370.169   9.7171  1572.73   82.387  1659.86  118.483  1491.17  114.638  380.050   13.621  360.174   13.910 19.87582 19.46881 
1 1 1   -3   15    7 o  367.793   13.573  1554.73  114.248   0.0000   0.0000  1554.73  114.248  ?   ?   367.793   13.573 0.000000 13.57346 
1 1 1   -3   15    8 o  631.737   21.202  4595.70  306.611   0.0000   0.0000  4595.70  306.611  ?   ?   631.737   21.202 0.000000 21.20157 
1 1 1   -3   15   10 o  705.664   16.693  5722.83  270.043  5702.50  385.763  5742.36  378.148  703.025   23.971  705.587   23.411 -2.562195 33.50625 
1 1 1   -3   15   11 o  402.262   10.502  1858.20   96.766  1886.20  140.514  1832.94  133.454  404.879   15.166  399.169   14.609 5.709198 21.05734 
1 1 1   -3   15   12 o  250.099   7.7411  718.178   44.329  815.716   66.255  639.126   59.647  266.352   10.874  235.696   11.070 30.65628 15.51718 
1 1 1   -3   15   13 o  232.938   7.5188  623.114   40.098  697.991   60.146  563.211   53.797  246.329   10.676  221.226   10.639 25.10349 15.07230 
1 1 1   -3   15   14 o  258.271   10.900  767.576   64.393   0.0000   0.0000  767.576   64.393  ?   ?   258.271   10.900 0.000000 10.90032 
1 1 1   -3   15   15 o  376.033   10.105  1625.50   87.028  1637.97  126.716  1614.37  119.733  376.864   14.695  374.244   13.981 2.619720 20.28323 
1 1 1   -3   15   16 o  159.954   6.6807  294.108   24.443  288.450   36.683  298.625   32.781  158.104   10.175  161.002   8.9165 -2.898193 13.52903 
1 1 1   -3   15   26 o  198.789   11.270  458.957   51.150   0.0000   0.0000  458.957   51.150  ?   ?   198.789   11.270 0.000000 11.27026 
1 1 1   -3   15   27 o  176.486   9.2988  360.730   37.489   0.0000   0.0000  360.730   37.489  ?   ?   176.486   9.2988 0.000000 9.298833 
1 1 1   -3   15   28 o  153.189   8.9489  272.032   31.290   0.0000   0.0000  272.032   31.290  ?   ?   153.189   8.9489 0.000000 8.948927 
1 1 1   -3   15   29 o  398.378   16.122  1875.69  146.934   0.0000   0.0000  1875.69  146.934  ?   ?   398.378   16.122 0.000000 16.12232 
1 1 1   -3   15   30 o  108.897   6.5661  137.210   16.316   0.0000   0.0000  137.210   16.316  ?   ?   108.897   6.5661 0.000000 6.566104 
1 1 1   -3   15   31 o   86.335   6.6127   86.554   12.988   0.0000   0.0000   86.554   12.988  ?   ?    86.335   6.6127 0.000000 6.612695 
1 1 1   -3   15   32 o   76.793   11.475   70.842   19.583   0.0000   0.0000   70.842   19.583  ?   ?    76.793   11.475 0.000000 11.47521 
1 1 1   -3   15   34 o   43.411   12.565   23.198   13.217   0.0000   0.0000   23.198   13.217  ?   ?    43.411   12.565 0.000000 12.56518 
1 1 1   -3   15   35 o   82.912   6.9031   80.672   13.002   0.0000   0.0000   80.672   13.002  ?   ?    82.912   6.9031 0.000000 6.903090 
1 1 1   -3   15   36 o   59.490   9.2854   42.926   12.250   0.0000   0.0000   42.926   12.250  ?   ?    59.490   9.2854 0.000000 9.285442 
1 1 1   -3   15   37 o   62.059   7.2793   45.869   10.160   0.0000   0.0000   45.869   10.160  ?   ?    62.059   7.2793 0.000000 7.279341 
1 1 1   -3   16    1 o  1083.21   24.736 13504.81  614.237 13052.25  868.792 13957.11  868.531  1061.95   35.738  1098.53   34.531 -36.58142 49.69526 
1 1 1   -3   16    2 o  566.039   19.300  3686.08  250.072  3686.08  250.072   0.0000   0.0000  566.039   19.300  ?   ?  0.000000 19.29992 
1 1 1   -3   16    3 o  444.486   15.843  2271.39  161.177  2271.39  161.177   0.0000   0.0000  444.486   15.843  ?   ?  0.000000 15.84310 
1 1 1   -3   16    4 o  532.646   12.967  3255.89  158.330  3081.39  224.816  3427.60  223.020  517.476   18.983  545.929   17.844 -28.45300 26.05338 
1 1 1   -3   16    5 f  241.986   7.4935  672.117   41.519  656.737   59.817  686.416   57.676  239.009   10.946  244.400   10.318 -5.391418 15.04228 
1 1 1   -3   16    6 o  602.626   14.245  4169.19  196.787  4572.00  280.234  3777.31  276.404  630.343   19.416  572.683   21.090 57.66022 28.66647 
1 1 1   -3   16    7 o  1053.44   24.182 12781.89  583.997 12698.28  828.265 12864.56  823.547  1046.81   34.562  1053.79   34.136 -6.978638 48.57766 
1 1 1   -3   16    8 o  276.277   11.230  877.336   70.975   0.0000   0.0000  877.336   70.975  ?   ?   276.277   11.230 0.000000 11.22970 
1 1 1   -3   16    9 o  483.937   16.861  2695.26  186.769   0.0000   0.0000  2695.26  186.769  ?   ?   483.937   16.861 0.000000 16.86091 
1 1 1   -3   16   10 o  201.462   9.5260  466.727   43.870   0.0000   0.0000  466.727   43.870  ?   ?   201.462   9.5260 0.000000 9.525976 
1 1 1   -3   16   11 o  934.851   30.694 10150.42  656.902   0.0000   0.0000 10150.42  656.902  ?   ?   934.851   30.694 0.000000 30.69363 
1 1 1   -3   16   12 o  192.648   6.9996  426.284   30.861  425.090   46.663  427.212   41.145  192.117   10.637  192.702   9.3416 -0.5852051 14.15643 
1 1 1   -3   16   13 o  623.242   14.981  4470.76  214.047  4517.19  307.427  4427.07  298.200  624.746   21.497  618.596   21.059 6.150452 30.09346 
1 1 1   -3   16   30 o   13.758   6.2035  -2.1684   4.1372   0.0000   0.0000  -2.1684   4.1372  ?   ?    13.758   6.2035 0.000000 6.203532 
1 1 1   -3   16   32 o  149.542   9.4478  262.652   32.223   0.0000   0.0000  262.652   32.223  ?   ?   149.542   9.4478 0.000000 9.447786 
1 1 1   -3   16   35 o  106.293   7.0268  132.518   17.026   0.0000   0.0000  132.518   17.026  ?   ?   106.293   7.0268 0.000000 7.026828 
1 1 1   -3   16   36 o   20.426   7.3887   4.1286   4.4442   0.0000   0.0000   4.1286   4.4442  ?   ?    20.426   7.3887 0.000000 7.388671 
1 1 1   -3   17    1 o  913.871   21.017  9603.94  440.306  9595.93  622.708  9611.95  622.667  911.511   29.841  912.279   29.813 -0.7677002 42.18187 
1 1 1   -3   17    2 o  396.982   10.178  1808.98   92.553  1945.14  131.112  1673.73  130.670  411.413   13.922  381.515   14.970 29.89832 20.44261 
1 1 1   -3   17    3 o  641.464   21.590  4738.74  317.028  4738.74  317.028   0.0000   0.0000  641.464   21.590  ?   ?  0.000000 21.58966 
1 1 1   -3   17    4 f  400.528   14.675  1844.43  134.519  1844.43  134.519   0.0000   0.0000  400.528   14.675  ?   ?  0.000000 14.67527 
1 1 1   -3   17    5 o  675.012   15.923  5233.82  246.389  5230.85  349.676  5236.74  347.232  673.707   22.673  674.115   22.501 -0.4072876 31.94305 
1 1 1   -3   17    6 o  1066.98   24.395 13119.08  596.700 13358.42  845.657 12881.77  842.077  1073.31   34.414  1053.79   34.906 19.51697 49.01751 
1 1 1   -3   17    7 o  742.091   17.334  6330.79  294.888  6483.56  419.148  6181.06  414.952  749.519   24.427  731.735   24.773 17.78375 34.79007 
1 1 1   -3   17    8 o  229.051   7.4371  602.348   39.000  559.221   57.004  640.297   53.473  220.440   11.318  236.019   9.9050 -15.57927 15.04019 
1 1 1   -3   17    9 o  678.569   22.691  5316.39  352.486   0.0000   0.0000  5316.39  352.486  ?   ?   678.569   22.691 0.000000 22.69133 
1 1 1   -3   17   10 o  579.994   19.730  3881.05  261.954   0.0000   0.0000  3881.05  261.954  ?   ?   579.994   19.730 0.000000 19.73039 
1 1 1   -3   17   11 o  677.407   22.708  5309.99  352.142   0.0000   0.0000  5309.99  352.142  ?   ?   677.407   22.708 0.000000 22.70824 
1 1 1   -3   17   12 o  847.238   19.612  8288.69  380.908  8611.00  542.799  7975.98  534.665  860.053   27.566  827.390   28.230 32.66296 39.45650 
1 1 1   -3   17   13 o  455.072   11.487  2382.25  119.741  2511.75  173.636  2264.81  165.348  466.456   16.263  442.895   16.313 23.56155 23.03475 
1 1 1   -3   17   14 o  382.063   10.319  1678.98   90.299  1607.86  132.020  1741.51  123.781  373.064   15.470  388.570   13.918 -15.50580 20.80991 
1 1 1   -3   17   15 o  327.766   9.0970  1235.35   68.287  1352.59  100.820  1135.98   92.821  342.441   12.866  313.773   12.932 28.66833 18.24179 
1 1 1   -3   17   16 o   45.245   10.026   24.468   10.125   24.468   10.125   0.0000   0.0000   45.245   10.026  ?   ?  0.000000 10.02597 
1 1 1   -3   18    1 f  266.328   7.7871  814.126   47.492  793.290   67.116  835.022   67.213  262.703   11.170  269.555   10.899 -6.851196 15.60658 
1 1 1   -3   18    2 o  951.982   21.889 10430.37  477.708  9558.13  675.684 11302.08  675.478  908.519   32.495  988.800   29.833 -80.28058 44.11255 
1 1 1   -3   18    3 o  271.162   7.8910  843.987   49.000  936.211   69.598  753.344   68.999  285.451   10.654  255.938   11.792 29.51291 15.89217 
1 1 1   -3   18    4 o  115.575   8.4285  154.023   22.178  154.023   22.178   0.0000   0.0000  115.575   8.4285  ?   ?  0.000000 8.428471 
1 1 1   -3   18    5 f  523.539   18.218  3155.92  218.312  3155.92  218.312   0.0000   0.0000  523.539   18.218  ?   ?  0.000000 18.21763 
1 1 1   -3   18    6 o  241.950   7.5401  672.059   41.771  653.801   60.185  689.026   58.020  238.419   11.042  244.819   10.361 -6.400482 15.14176 
1 1 1   -3   18    7 o  671.990   15.906  5191.52  245.029  5210.63  348.440  5172.83  344.639  671.820   22.657  669.411   22.490 2.409363 31.92381 
1 1 1   -3   18    8 o  463.748   11.636  2471.06  123.602  2504.85  176.937  2438.86  172.738  466.332   16.577  460.164   16.401 6.167694 23.31960 
1 1 1   -3   18    9 o  588.955   14.299  3988.27  193.060  3837.46  275.556  4133.68  270.568  576.327   20.891  598.432   19.750 -22.10516 28.74864 
1 1 1   -3   18   10 o  289.588   8.4589  963.268   56.095  949.067   81.752  975.904   77.113  287.088   12.451  291.216   11.574 -4.127960 16.99970 
1 1 1   -3   18   11 o  398.163   14.520  1827.38  132.310   0.0000   0.0000  1827.38  132.310  ?   ?   398.163   14.520 0.000000 14.51982 
1 1 1   -3   18   12 o  308.508   12.131  1096.39   85.628   0.0000   0.0000  1096.39   85.628  ?   ?   308.508   12.131 0.000000 12.13103 
1 1 1   -3   18   13 o  228.421   7.4563  599.582   38.992  676.617   58.306  537.257   52.445  242.376   10.519  215.914   10.628 26.46234 14.95321 
1 1 1   -3   18   14 o  239.884   10.482  663.029   57.502   0.0000   0.0000  663.029   57.502  ?   ?   239.884   10.482 0.000000 10.48165 
1 1 1   -3   18   15 o  165.046   10.487  314.648   39.474  314.648   39.474   0.0000   0.0000  165.046   10.487  ?   ?  0.000000 10.48725 
1 1 1   -3   18   17 o  326.283   13.748  1232.00  102.606  1232.00  102.606   0.0000   0.0000  326.283   13.748  ?   ?  0.000000 13.74842 
1 1 1   -3   19    1 o  214.333   6.9593  527.366   34.149  476.381   48.152  578.955   48.437  203.495   10.356  224.448   9.4348 -20.95276 14.00933 
1 1 1   -3   19    2 o  445.894   11.146  2281.83  113.932  2431.86  161.204  2132.10  161.044  459.807   15.315  430.395   16.352 29.41278 22.40366 
1 1 1   -3   19    3 o  223.140   7.1372  571.614   36.462  557.768   51.745  585.269   51.389  220.230   10.278  225.627   9.9597 -5.397415 14.31166 
1 1 1   -3   19    4 o  499.226   12.234  2861.53  140.013  2993.54  198.548  2730.94  197.473  509.929   17.008  486.931   17.720 22.99805 24.56194 
1 1 1   -3   19    5 o  115.857   8.5265  154.823   22.487  154.823   22.487   0.0000   0.0000  115.857   8.5265  ?   ?  0.000000 8.526453 
1 1 1   -3   19    6 o  356.039   13.637  1458.75  111.101  1458.75  111.101   0.0000   0.0000  356.039   13.637  ?   ?  0.000000 13.63721 
1 1 1   -3   19    7 o  328.162   9.0585  1236.83   68.081  1217.43   97.818  1255.06   94.815  325.215   13.148  330.273   12.546 -5.057861 18.17287 
1 1 1   -3   19    8 o  140.547   6.2225  227.012   19.999  254.649   29.505  203.523   27.201  148.702   8.6932  132.858   8.9838 15.84470 12.50120 
1 1 1   -3   19    9 o  403.330   10.588  1869.97   97.817  1750.92  140.566  1981.76  136.206  389.582   15.772  414.729   14.348 -25.14749 21.32162 
1 1 1   -3   19   10 o  773.049   18.240  6900.16  323.238  6762.18  459.895  7034.87  454.410  761.825   26.373  777.446   25.531 -15.62079 36.70648 
1 1 1   -3   19   11 o   72.678   7.9146   61.353   12.974   0.0000   0.0000   61.353   12.974  ?   ?    72.678   7.9146 0.000000 7.914587 
1 1 1   -3   19   12 o  482.251   16.966  2690.55  187.276   0.0000   0.0000  2690.55  187.276  ?   ?   482.251   16.966 0.000000 16.96626 
1 1 1   -3   19   13 o  184.208   6.8939  390.068   29.061  433.964   43.891  355.804   38.778  194.029   9.9003  175.665   9.6668 18.36407 13.83704 
1 1 1   -3   19   14 o   92.549   9.7158   99.574   20.306   99.574   20.306   0.0000   0.0000   92.549   9.7158  ?   ?  0.000000 9.715793 
1 1 1   -3   19   15 o  305.153   8.8495  1071.47   61.841  1119.09   91.451  1031.35   83.944  311.210   12.846  298.845   12.279 12.36490 17.77076 
1 1 1   -3   19   16 o  409.150   15.905  1942.13  148.898  1942.13  148.898   0.0000   0.0000  409.150   15.905  ?   ?  0.000000 15.90504 
1 1 1   -3   20    1 f  462.285   11.478  2453.45  121.635  2509.58  171.794  2397.02  172.243  466.915   16.074  456.259   16.495 10.65610 23.03139 
1 1 1   -3   20    2 o  248.818   7.5427  710.790   42.974  676.606   60.780  744.963   60.770  242.529   10.960  254.549   10.436 -12.01999 15.13404 
1 1 1   -3   20    3 o   33.578   6.9038   13.409   5.1366   11.541   7.2327   15.309   7.2962   31.513   9.3433   35.826   8.9187 -4.312309 12.91671 
1 1 1   -3   20    4 o  313.434   8.6750  1128.14   62.273  1187.26   88.468  1070.08   87.672  321.280   12.033  304.941   12.568 16.33896 17.39980 
1 1 1   -3   20    5 o  655.832   15.569  4948.97  234.075  4793.21  331.741  5103.42  330.328  643.705   22.516  664.442   21.716 -20.73700 31.28127 
1 1 1   -3   20    6 o  365.234   9.6755  1532.60   80.939  1587.50  115.508  1479.63  113.451  371.306   13.593  358.422   13.833 12.88406 19.39415 
1 1 1   -3   20    7 o  598.955   20.617  4150.95  282.669  4150.95  282.669   0.0000   0.0000  598.955   20.617  ?   ?  0.000000 20.61738 
1 1 1   -3   20    8 f  467.324   11.730  2512.31  125.566  2539.57  179.431  2486.15  175.780  468.987   16.716  464.055   16.550 4.931885 23.52286 
1 1 1   -3   20    9 o  553.576   13.526  3528.13  171.656  3492.05  244.911  3562.98  240.662  549.100   19.487  554.811   18.950 -5.710754 27.18155 
1 1 1   -3   20   10 f  433.324   16.045  2170.09  159.110  2170.09  159.110   0.0000   0.0000  433.324   16.045  ?   ?  0.000000 16.04485 
1 1 1   -3   20   11 o  350.328   13.894  1417.07  111.365  1417.07  111.365   0.0000   0.0000  350.328   13.894  ?   ?  0.000000 13.89431 
1 1 1   -3   20   12 o  161.644   8.9505  301.198   33.038   0.0000   0.0000  301.198   33.038  ?   ?   161.644   8.9505 0.000000 8.950544 
1 1 1   -3   20   13 o  127.067   8.4221  186.355   24.395   0.0000   0.0000  186.355   24.395  ?   ?   127.067   8.4221 0.000000 8.422066 
1 1 1   -3   20   14 o  224.688   7.4576  580.586   38.360  668.678   57.298  509.036   51.639  240.790   10.405  209.979   10.764 30.81061 14.97035 
1 1 1   -3   20   16 o  498.124   18.429  2893.39  210.086  2893.39  210.086   0.0000   0.0000  498.124   18.429  ?   ?  0.000000 18.42937 
1 1 1   -3   20   17 o  279.657   12.824  906.091   81.997  906.091   81.997   0.0000   0.0000  279.657   12.824  ?   ?  0.000000 12.82429 
1 1 1   -3   21    1 o  214.604   9.9546  529.838   48.840   0.0000   0.0000  529.838   48.840  ?   ?   214.604   9.9546 0.000000 9.954618 
1 1 1   -3   21    2 o  176.739   6.5244  358.779   26.389  391.617   37.430  326.324   37.211  184.508   8.8752  168.322   9.6842 16.18582 13.13597 
1 1 1   -3   21    3 o  125.086   5.9353  179.858   16.971  189.192   24.017  170.549   23.984  128.136   8.2196  121.593   8.6609 6.542732 11.94045 
1 1 1   -3   21    4 o  699.744   16.475  5641.32  264.286  5796.36  374.091  5486.84  373.423  707.177   23.106  687.812   23.718 19.36530 33.11290 
1 1 1   -3   21    5 o  225.624   7.2626  584.737   37.515  554.770   53.473  613.784   52.646  219.486   10.659  230.955   9.9670 -11.46933 14.59320 
1 1 1   -3   21    6 f  515.922   12.658  3061.94  149.711  3097.51  212.663  3026.99  210.797  517.669   17.947  511.724   17.997 5.945862 25.41660 
1 1 1   -3   21    7 o  491.999   12.215  2784.76  137.773  2763.51  196.129  2805.46  193.578  488.866   17.529  492.655   17.166 -3.789307 24.53465 
1 1 1   -3   21    8 o  928.620   31.128 10152.13  661.729 10152.13  661.729   0.0000   0.0000  928.620   31.128  ?   ?  0.000000 31.12840 
1 1 1   -3   21    9 o  188.402   6.8339  407.951   29.467  459.504   43.125  362.800   40.358  199.737   9.4449  177.373   9.9654 22.36453 13.73013 
1 1 1   -3   21   10 o  308.312   8.7866  1093.14   62.040  1107.76   89.774  1079.78   85.833  309.823   12.666  305.944   12.263 3.879364 17.63004 
1 1 1   -3   21   11 o   52.993   6.0457   32.647   7.2133   34.343   10.926   31.337   9.6035   53.916   9.1679   51.562   8.4145 2.353695 12.44406 
1 1 1   -3   21   12 o  135.707   8.5765  212.527   26.545   0.0000   0.0000  212.527   26.545  ?   ?   135.707   8.5765 0.000000 8.576517 
1 1 1   -3   21   13 o  218.020   10.119  548.302   50.438   0.0000   0.0000  548.302   50.438  ?   ?   218.020   10.119 0.000000 10.11919 
1 1 1   -3   21   15 o  313.371   8.8981  1130.86   63.858  1267.59   94.266  1014.90   86.811  331.070   12.443  296.104   12.819 34.96625 17.86477 
1 1 1   -3   21   16 o  377.939   15.158  1660.21  131.064  1660.21  131.064   0.0000   0.0000  377.939   15.158  ?   ?  0.000000 15.15808 
1 1 1   -3   22    1 o  169.101   9.1253  329.276   35.244   0.0000   0.0000  329.276   35.244  ?   ?   169.101   9.1253 0.000000 9.125343 
1 1 1   -3   22    2 o  277.282   11.421  885.248   72.445   0.0000   0.0000  885.248   72.445  ?   ?   277.282   11.421 0.000000 11.42138 
1 1 1   -3   22    3 o  521.252   12.733  3125.87  152.148  3370.48  215.246  2881.59  215.094  540.124   17.406  499.032   18.836 41.09213 25.64695 
1 1 1   -3   22    4 o  100.038   5.8060  115.188   13.258  119.102   18.846  111.354   18.654  101.526   8.1663   98.126   8.3723 3.400772 11.69547 
1 1 1   -3   22    5 o   76.296   5.7653   67.160   10.009   75.435   14.342   59.304   13.975   80.680   7.8538   71.331   8.7277 9.349892 11.74119 
1 1 1   -3   22    6 o  832.406   19.436  8026.08  370.883  8176.00  525.380  7877.15  523.641  835.378   27.471  819.669   27.908 15.70947 39.16048 
1 1 1   -3   22    7 o  510.177   12.550  2997.58  146.783  3128.23  208.761  2869.83  206.423  519.718   17.547  497.592   18.126 22.12561 25.22831 
1 1 1   -3   22    8 o  159.555   6.4670  292.676   23.605  324.944   34.424  264.035   32.431  167.915   8.9753  151.268   9.3986 16.64711 12.99582 
1 1 1   -3   22    9 o   64.216   9.0497   48.328   12.953   48.328   12.953   0.0000   0.0000   64.216   9.0497  ?   ?  0.000000 9.049651 
1 1 1   -3   22   10 o  404.652   10.524  1885.98   97.545  1990.92  140.049  1787.11  135.941  414.807   14.751  392.879   15.122 21.92761 21.12507 
1 1 1   -3   22   11 o  308.607   8.8501  1096.02   62.547  1087.78   90.597  1103.53   86.458  306.753   12.912  309.104   12.225 -2.351379 17.78139 
1 1 1   -3   22   12 o  121.725   6.2357  170.566   17.343  188.683   26.107  156.257   23.201  127.767   8.9704  116.236   8.7719 11.53118 12.54644 
1 1 1   -3   22   14 o   80.903   8.0830   76.017   14.791   0.0000   0.0000   76.017   14.791  ?   ?    80.903   8.0830 0.000000 8.083004 
1 1 1   -3   22   15 o  338.578   9.4534  1321.59   73.302  1366.33  107.498  1282.71  100.215  343.188   13.691  332.654   13.167 10.53394 18.99554 
1 1 1   -3   22   16 o  276.745   11.485  886.419   72.707   0.0000   0.0000  886.419   72.707  ?   ?   276.745   11.485 0.000000 11.48529 
1 1 1   -3   23    1 o  210.958   6.9655  511.313   33.639  489.079   47.350  533.970   47.799  206.046   10.055  215.351   9.7072 -9.305054 13.97603 
1 1 1   -3   23    2 o  273.534   11.350  862.109   71.019   0.0000   0.0000  862.109   71.019  ?   ?   273.534   11.350 0.000000 11.35043 
1 1 1   -3   23    3 o  434.703   15.640  2183.96  155.607   0.0000   0.0000  2183.96  155.607  ?   ?   434.703   15.640 0.000000 15.64035 
1 1 1   -3   23    4 o  363.992   9.6549  1523.98   80.493  1715.11  114.159  1335.02  113.511  385.633   12.932  339.875   14.603 45.75772 19.50554 
1 1 1   -3   23    5 o  370.296   9.7911  1577.60   83.042  1595.05  117.809  1560.38  117.073  371.644   13.852  367.564   13.919 4.079742 19.63714 
1 1 1   -3   23    6 o  379.560   9.9974  1658.04   86.913  1670.63  123.598  1645.72  122.242  380.216   14.205  377.378   14.155 2.837708 20.05375 
1 1 1   -3   23    7 o  231.619   7.4343  616.775   39.423  632.140   56.574  602.269   54.967  234.134   10.568  228.530   10.520 5.603958 14.91133 
1 1 1   -3   23    8 o  132.913   6.2162  203.234   18.888  203.395   27.524  203.090   25.968  132.689   9.1035  132.647   8.5857 0.4270935E-01 12.51352 
1 1 1   -3   23    9 o  270.394   8.1185  841.055   50.267  874.659   72.583  810.084   69.682  275.253   11.528  264.883   11.503 10.36945 16.28552 
1 1 1   -3   23   10 o  332.209   13.383  1276.85  101.713  1276.85  101.713   0.0000   0.0000  332.209   13.383  ?   ?  0.000000 13.38305 
1 1 1   -3   23   11 o  227.621   7.5334  596.081   39.256  582.257   57.369  608.254   53.833  224.461   11.184  229.577   10.255 -5.115509 15.17370 
1 1 1   -3   23   12 o   71.783   9.4973   60.345   15.246   60.345   15.246   0.0000   0.0000   71.783   9.4973  ?   ?  0.000000 9.497287 
1 1 1   -3   23   13 o  200.857   7.1539  464.292   32.888  496.118   48.777  437.764   44.533  207.198   10.301  194.645   10.014 12.55287 14.36645 
1 1 1   -3   23   14 o  350.999   9.6870  1420.99   77.871  1453.61  113.768  1392.23  106.814  353.799   14.055  346.420   13.476 7.379547 19.47150 
1 1 1   -3   23   15 o  372.820   14.018  1615.34  119.594   0.0000   0.0000  1615.34  119.594  ?   ?   372.820   14.018 0.000000 14.01793 
1 1 1   -3   23   16 o   85.472   6.1512   84.384   11.972  101.006   19.011   73.459   15.412   93.188   9.0112   79.398   8.6049 13.79041 12.45977 
1 1 1   -3   23   17 o  145.272   8.7249  244.095   28.923   0.0000   0.0000  244.095   28.923  ?   ?   145.272   8.7249 0.000000 8.724880 
1 1 1   -3   23   18 o  376.349   15.380  1655.52  132.412  1655.52  132.412   0.0000   0.0000  376.349   15.380  ?   ?  0.000000 15.37984 
1 1 1   -3   24    1 o  205.702   6.9346  486.319   32.654  523.220   46.012  448.876   46.349  213.133   9.4407  197.284   10.284 15.84882 13.96001 
1 1 1   -3   24    2 o  389.233   10.128  1743.77   90.291  1860.58  127.493  1626.22  127.888  401.349   13.878  374.965   14.908 26.38431 20.36733 
1 1 1   -3   24    3 o  214.977   10.060  532.761   49.442   0.0000   0.0000  532.761   49.442  ?   ?   214.977   10.060 0.000000 10.06038 
1 1 1   -3   24    4 o  195.933   9.6770  442.606   43.332   0.0000   0.0000  442.606   43.332  ?   ?   195.933   9.6770 0.000000 9.677042 
1 1 1   -3   24    5 o  160.149   6.4636  294.927   23.681  351.433   34.084  242.196   32.926  174.649   8.5390  144.745   9.9840 29.90434 13.13752 
1 1 1   -3   24    6 o  273.634   8.1021  861.260   50.768  813.416   72.252  907.917   71.350  265.372   11.907  280.527   11.117 -15.15442 16.28988 
1 1 1   -3   24    7 o  400.740   10.443  1850.50   95.853  1863.72  136.484  1837.63  134.647  401.089   14.869  398.295   14.772 2.793762 20.95994 
1 1 1   -3   24    8 o  173.355   6.6525  345.642   26.388  387.355   38.305  307.964   36.405  183.266   9.1463  163.280   9.7706 19.98625 13.38354 
1 1 1   -3   24    9 o  265.989   8.0627  814.164   49.106  828.225   70.900  801.199   68.080  267.720   11.580  263.358   11.303 4.361969 16.18145 
1 1 1   -3   24   10 o  250.006   7.8670  719.325   45.032  692.695   65.333  743.428   62.155  244.733   11.679  253.733   10.710 -8.999603 15.84590 
1 1 1   -3   24   11 o  147.859   9.6457  252.893   32.517  252.893   32.517   0.0000   0.0000  147.859   9.6457  ?   ?  0.000000 9.645709 
1 1 1   -3   24   12 o  443.910   11.514  2277.54  117.076  2152.45  168.182  2395.15  163.077  429.389   17.120  453.633   15.705 -24.24326 23.23240 
1 1 1   -3   24   13 o  332.206   9.3144  1272.75   70.865  1277.80  102.893  1268.20   97.742  331.736   13.558  330.681   12.918 1.055176 18.72745 
1 1 1   -3   24   14 o  217.794   10.133  548.573   50.453   0.0000   0.0000  548.573   50.453  ?   ?   217.794   10.133 0.000000 10.13296 
1 1 1   -3   24   15 o  123.995   8.4484  177.926   23.871   0.0000   0.0000  177.926   23.871  ?   ?   123.995   8.4484 0.000000 8.448385 
1 1 1   -3   25    1 o   92.118   6.0989   97.833   12.807   93.722   17.727  102.322   18.522   89.872   8.7134   93.943   8.6995 -4.071335 12.31277 
1 1 1   -3   25    2 o  202.622   6.9100  472.052   32.050  476.172   45.249  467.904   45.402  203.197   9.7423  201.405   9.8634 1.791382 13.86359 
1 1 1   -3   25    3 o  224.859   7.2648  581.436   37.399  613.624   52.972  549.446   52.809  230.671   10.041  218.174   10.590 12.49670 14.59393 
1 1 1   -3   25    4 f  156.241   8.9812  281.706   32.033   0.0000   0.0000  281.706   32.033  ?   ?   156.241   8.9812 0.000000 8.981239 
1 1 1   -3   25    5 o  159.452   9.0297  293.422   32.872   0.0000   0.0000  293.422   32.872  ?   ?   159.452   9.0297 0.000000 9.029747 
1 1 1   -3   25    6 o  493.484   12.246  2810.88  138.536  2934.02  196.522  2689.23  195.323  502.248   17.093  480.537   17.761 21.71130 24.65052 
1 1 1   -3   25    7 o  385.596   10.175  1714.02   89.860  1680.19  127.960  1746.94  126.220  380.593   14.694  388.239   14.206 -7.646118 20.43789 
1 1 1   -3   25    8 o  176.683   6.7169  359.153   27.156  375.855   39.272  343.849   37.593  180.417   9.5291  172.541   9.5413 7.876358 13.48483 
1 1 1   -3   25    9 o  126.413   6.2245  183.999   17.983  186.423   26.335  181.882   24.615  126.922   9.1117  125.423   8.6134 1.499016 12.53853 
1 1 1   -3   25   10 o  153.919   9.6428  274.076   33.854  274.076   33.854   0.0000   0.0000  153.919   9.6428  ?   ?  0.000000 9.642753 
1 1 1   -3   25   11 o  197.195   10.470  449.978   47.160  449.978   47.160   0.0000   0.0000  197.195   10.470  ?   ?  0.000000 10.46971 
1 1 1   -3   25   12 o   39.723   9.7790   18.922   8.8444   18.922   8.8444   0.0000   0.0000   39.723   9.7790  ?   ?  0.000000 9.779010 
1 1 1   -3   25   13 o  347.503   13.351  1403.41  106.162   0.0000   0.0000  1403.41  106.162  ?   ?   347.503   13.351 0.000000 13.35121 
1 1 1   -3   25   14 o  225.384   7.5128  585.321   38.763  649.292   57.590  532.334   52.413  236.787   10.637  214.343   10.701 22.44438 15.08763 
1 1 1   -3   25   15 o  205.339   7.1945  485.824   33.814  603.477   51.038  393.775   45.144  228.405   9.7699  184.222   10.736 44.18306 14.51603 
1 1 1   -3   25   16 o  126.589   8.5858  185.608   24.768   0.0000   0.0000  185.608   24.768  ?   ?   126.589   8.5858 0.000000 8.585823 
1 1 1   -3   25   17 o  157.676   6.9161  286.689   24.938  262.649   38.707  303.750   32.608  150.132   11.330  162.011   8.8129 -11.87894 14.35415 
1 1 1   -3   26    1 o  201.105   9.7190  466.699   44.674  466.699   44.674   0.0000   0.0000  201.105   9.7190  ?   ?  0.000000 9.719044 
1 1 1   -3   26    2 o  258.318   7.7841  767.758   46.043  793.273   64.897  741.898   65.335  262.122   10.823  253.398   11.275 8.723709 15.62936 
1 1 1   -3   26    3 o   44.389   6.9554   23.180   6.8455   18.176   10.770   26.573   8.8671   39.281   11.334   47.356   8.4791 -8.075222 14.15481 
1 1 1   -3   26    4 o  354.934   9.5258  1451.60   77.438  1647.10  109.730  1257.64  109.299  377.339   12.703  329.191   14.519 48.14728 19.29187 
1 1 1   -3   26    5 f  162.781   9.1220  305.974   33.904   0.0000   0.0000  305.974   33.904  ?   ?   162.781   9.1220 0.000000 9.121962 
1 1 1   -3   26    6 o  121.548   8.6005  170.860   23.810   0.0000   0.0000  170.860   23.810  ?   ?   121.548   8.6005 0.000000 8.600520 
1 1 1   -3   26    7 o  293.747   8.4966  993.941   57.156  991.705   81.695  996.085   79.993  292.651   12.204  293.366   11.919 -0.7149353 17.05882 
1 1 1   -3   26    8 o  128.628   6.2284  190.530   18.311  178.786   26.551  201.184   25.287  124.212   9.3939  131.938   8.4041 -7.726639 12.60457 
1 1 1   -3   26    9 o   74.339   9.0076   64.585   15.038   64.585   15.038   0.0000   0.0000   74.339   9.0076  ?   ?  0.000000 9.007599 
1 1 1   -3   26   10 f  260.551   8.0343  782.243   47.931  780.838   69.490  783.518   66.200  259.553   11.709  260.138   11.127 -0.5854492 16.15238 
1 1 1   -3   26   11 o   36.330   7.1202   15.706   5.7180   7.1168   8.3285   23.365   7.8644   27.638   10.097   44.376   8.0261 -16.73726 12.89861 
1 1 1   -3   26   13 o  280.308   12.411  913.105   79.552  913.105   79.552   0.0000   0.0000  280.308   12.411  ?   ?  0.000000 12.41061 
1 1 1   -3   26   14 o  150.228   6.5660  260.076   22.558  291.862   34.052  235.216   30.114  158.734   9.3998  142.463   9.2711 16.27078 13.20259 
1 1 1   -3   26   15 o  245.958   7.9349  697.802   44.682  733.862   66.540  668.189   60.300  251.357   11.579  239.982   10.990 11.37576 15.96382 
1 1 1   -3   26   16 o  253.088   8.1601  739.337   47.282  709.459   70.599  763.639   63.671  246.753   12.522  256.538   10.851 -9.785233 16.56910 
1 1 1   -3   27    1 o  110.089   8.4155  140.257   21.078  140.257   21.078   0.0000   0.0000  110.089   8.4155  ?   ?  0.000000 8.415531 
1 1 1   -3   27    2 f  190.390   9.6009  418.650   41.769  418.650   41.769   0.0000   0.0000  190.390   9.6009  ?   ?  0.000000 9.600904 
1 1 1   -3   27    3 o  297.496   8.4939  1019.45   57.869  1074.91   81.852  964.029   81.826  304.815   11.736  288.484   12.402 16.33148 17.07423 
1 1 1   -3   27    4 o  119.600   6.1967  164.768   16.932  192.802   24.562  139.383   23.373  129.163   8.3398  109.592   9.3937 19.57091 12.56155 
1 1 1   -3   27    5 o  169.884   6.6210  332.198   25.736  365.479   37.001  301.008   35.820  177.882   9.1039  161.294   9.7327 16.58830 13.32691 
1 1 1   -3   27    6 o  146.428   8.8799  247.895   29.668   0.0000   0.0000  247.895   29.668  ?   ?   146.428   8.8799 0.000000 8.879934 
1 1 1   -3   27    7 o  278.391   11.585  897.767   73.776   0.0000   0.0000  897.767   73.776  ?   ?   278.391   11.585 0.000000 11.58548 
1 1 1   -3   27    8 o  416.092   15.562  2020.78  148.182  2020.78  148.182   0.0000   0.0000  416.092   15.562  ?   ?  0.000000 15.56228 
1 1 1   -3   27    9 o  201.572   7.0967  468.000   32.742  494.748   47.579  443.937   45.127  206.759   10.068  195.825   10.086 10.93401 14.25160 
1 1 1   -3   27   10 o  170.897   6.7354  336.428   26.336  341.641   38.591  331.883   36.030  171.740   9.8431  169.354   9.3162 2.385696 13.55285 
1 1 1   -3   27   11 o  298.019   12.081  1031.35   82.362   0.0000   0.0000  1031.35   82.362  ?   ?   298.019   12.081 0.000000 12.08051 
1 1 1   -3   27   12 o  245.083   7.8060  692.603   43.801  727.929   64.139  661.729   59.961  250.483   11.198  238.855   10.980 11.62807 15.68298 
1 1 1   -3   27   13 o  111.887   9.4972  145.601   24.130  145.601   24.130   0.0000   0.0000  111.887   9.4972  ?   ?  0.000000 9.497169 
1 1 1   -3   27   14 o  146.519   6.6734  247.553   22.356  233.906   33.431  258.593   30.069  141.808   10.355  149.429   8.8170 -7.620865 13.60017 
1 1 1   -3   27   15 o  171.053   6.9367  337.449   27.145  339.235   41.025  336.059   36.202  170.826   10.527  170.281   9.3094 0.5446167 14.05299 
1 1 1   -3   27   16 o  134.438   6.5165  208.544   20.023  250.676   30.975  178.297   26.244  146.963   9.2407  123.833   9.3131 23.12958 13.11959 
1 1 1   -3   27   17 o  162.818   9.1671  307.574   34.078   0.0000   0.0000  307.574   34.078  ?   ?   162.818   9.1671 0.000000 9.167084 
1 1 1   -3   28    1 o  334.045   9.1075  1286.87   69.678  1227.04   98.106  1347.78   98.980  325.091   13.192  340.896   12.688 -15.80414 18.30285 
1 1 1   -3   28    2 o  128.730   8.6605  191.740   25.409  191.740   25.409   0.0000   0.0000  128.730   8.6605  ?   ?  0.000000 8.660507 
1 1 1   -3   28    3 o  109.759   9.0019  139.760   22.452  139.760   22.452   0.0000   0.0000  109.759   9.0019  ?   ?  0.000000 9.001925 
1 1 1   -3   28    4 o  262.399   7.9261  793.361   47.624  846.465   67.578  740.966   67.125  270.419   10.923  252.814   11.613 17.60495 15.94314 
1 1 1   -3   28    5 f  160.848   6.5428  297.950   24.075  332.193   34.737  266.297   33.398  169.517   8.9707  151.614   9.6593 17.90341 13.18241 
1 1 1   -3   28    6 o  111.358   6.1623  142.970   15.670  161.835   22.757  125.961   21.609  118.214   8.4532  104.114   9.1465 14.09985 12.45452 
1 1 1   -3   28    7 o  324.555   13.037  1224.93   96.800  1224.93   96.800   0.0000   0.0000  324.555   13.037  ?   ?  0.000000 13.03681 
1 1 1   -3   28    8 o  323.699   12.764  1218.24   94.533   0.0000   0.0000  1218.24   94.533  ?   ?   323.699   12.764 0.000000 12.76427 
1 1 1   -3   28    9 o   71.119   6.1227   58.579   9.8852   68.376   14.606   50.298   13.428   76.555   8.4635   65.390   9.2128 11.16508 12.51032 
1 1 1   -3   28   10 o  267.065   11.324  827.758   69.169   0.0000   0.0000  827.758   69.169  ?   ?   267.065   11.324 0.000000 11.32355 
1 1 1   -3   28   11 o  391.288   10.369  1772.43   92.926  1847.16  133.697  1702.60  129.250  397.492   14.697  381.545   14.805 15.94650 20.86162 
1 1 1   -3   28   12 o  231.312   7.6225  617.162   40.365  638.557   59.223  598.602   55.162  234.490   11.048  227.132   10.623 7.358566 15.32712 
1 1 1   -3   28   13 o   74.788   6.5220   64.852   11.070   51.310   16.094   77.012   15.251   65.655   11.087   81.289   8.3003 -15.63381 13.84985 
1 1 1   -3   28   14 o   90.178   9.7069   95.151   19.751   95.151   19.751   0.0000   0.0000   90.178   9.7069  ?   ?  0.000000 9.706903 
1 1 1   -3   28   15 f   72.654   6.4126   61.239   10.571   67.925   16.227   56.309   13.933   76.036   9.5172   69.224   8.9924 6.811974 13.09351 
1 1 1   -3   28   16 o  114.404   6.5881  151.253   17.205  199.210   27.859  121.685   21.875  130.859   9.3483  102.094   9.4540 28.76568 13.29548 
1 1 1   -3   28   17 o  169.812   7.0293  333.151   27.305  379.626   42.514  300.522   35.623  180.492   10.318  160.680   9.7164 19.81241 14.17272 
1 1 1   -3   29    1 o  310.573   8.6995  1112.83   61.877  1058.42   87.111  1168.23   87.910  301.795   12.619  317.258   12.109 -15.46292 17.48928 
1 1 1   -3   29    2 o  377.743   9.9647  1649.21   86.214  1591.54  121.661  1707.39  122.191  369.414   14.394  382.840   13.946 -13.42639 20.04168 
1 1 1   -3   29    3 o  119.415   9.1098  165.450   24.750  165.450   24.750   0.0000   0.0000  119.415   9.1098  ?   ?  0.000000 9.109830 
1 1 1   -3   29    4 o  185.121   9.8002  396.902   41.442  396.902   41.442   0.0000   0.0000  185.121   9.8002  ?   ?  0.000000 9.800219 
1 1 1   -3   29    5 o  224.612   7.4000  581.480   38.052  568.867   54.222  593.719   53.413  221.491   10.710  226.381   10.319 -4.889450 14.87291 
1 1 1   -3   29    6 o  198.254   10.076  455.477   45.645  455.477   45.645   0.0000   0.0000  198.254   10.076  ?   ?  0.000000 10.07630 
1 1 1   -3   29    7 o  243.482   7.6801  683.618   42.814  730.648   61.440  639.223   59.695  251.026   10.701  234.655   11.129 16.37097 15.43901 
1 1 1   -3   29    8 o  198.207   7.0311  452.814   31.897  481.719   46.157  426.391   44.131  203.897   9.9044  191.766   10.074 12.13141 14.12725 
1 1 1   -3   29    9 o  144.773   8.8584  242.809   29.259   0.0000   0.0000  242.809   29.259  ?   ?   144.773   8.8584 0.000000 8.858358 
1 1 1   -3   29   10 o  260.633   7.9720  783.944   47.576  915.378   69.198  666.119   65.518  280.887   10.766  239.189   11.987 41.69817 16.11203 
1 1 1   -3   29   11 o   99.062   6.1405  113.321   13.876  123.394   20.702  105.103   18.698  102.995   8.8539   95.025   8.6792 7.969475 12.39839 
1 1 1   -3   29   12 o  117.019   6.4741  158.106   17.300  146.505   25.319  168.264   23.693  112.061   9.9594  120.399   8.6417 -8.338348 13.18590 
1 1 1   -3   29   13 o  116.969   6.3968  157.988   17.088  153.014   25.443  162.074   23.063  114.540   9.7833  118.135   8.5744 -3.595413 13.00897 
1 1 1   -3   29   14 o   65.571   10.369   51.057   15.069   51.057   15.069   0.0000   0.0000   65.571   10.369  ?   ?  0.000000 10.36919 
1 1 1   -3   29   15 o  154.619   10.668  279.101   37.583  279.101   37.583   0.0000   0.0000  154.619   10.668  ?   ?  0.000000 10.66848 
1 1 1   -3   29   16 o  105.538   6.6216  128.931   15.940  141.966   25.801  120.885   20.271  110.023   10.351  101.796   8.7720 8.227028 13.56796 
1 1 1   -3   29   17 f  235.340   7.7909  641.359   41.975  778.792   63.778  536.342   55.751  258.175   10.800  213.928   11.409 44.24641 15.71011 
1 1 1   -3   30    1 o  217.377   7.1907  544.643   35.784  497.131   50.204  593.708   51.018  206.982   10.616  226.427   9.8523 -19.44493 14.48327 
1 1 1   -3   30    2 o  106.028   6.1403  129.712   14.861  125.306   20.607  134.486   21.452  103.851   8.7368  107.607   8.7720 -3.756851 12.38059 
1 1 1   -3   30    3 o  263.877   7.9762  803.349   48.194  906.326   68.340  701.466   67.976  279.586   10.682  245.502   12.116 34.08376 16.15222 
1 1 1   -3   30    4 o  194.815   10.028  440.088   44.633  440.088   44.633   0.0000   0.0000  194.815   10.028  ?   ?  0.000000 10.02774 
1 1 1   -3   30    5 o   39.605   12.111   18.270   12.017   18.270   12.017   0.0000   0.0000   39.605   12.111  ?   ?  0.000000 12.11139 
1 1 1   -3   30    6 o  148.103   6.4679  252.865   21.907  252.010   31.366  253.680   30.609  147.397   9.3306  147.935   9.0693 -0.5374451 13.01200 
1 1 1   -3   30    7 o  146.830   6.4328  248.547   21.600  286.564   31.542  214.974   29.641  157.307   8.7815  136.037   9.5657 21.26938 12.98531 
1 1 1   -3   30    8 f  227.479   10.450  600.681   54.347   0.0000   0.0000  600.681   54.347  ?   ?   227.479   10.450 0.000000 10.44957 
1 1 1   -3   30    9 o   75.987   6.1511   66.866   10.623   67.980   15.833   65.953   14.328   76.137   9.2614   75.118   8.4674 1.018692 12.54871 
1 1 1   -3   30   10 o   82.958   8.3421   80.247   15.650   0.0000   0.0000   80.247   15.650  ?   ?    82.958   8.3421 0.000000 8.342104 
1 1 1   -3   30   11 o  223.951   7.5787  579.220   38.853  581.313   56.683  577.365   53.360  223.401   11.103  222.834   10.475 0.5669098 15.26418 
1 1 1   -3   30   12 o   45.529   7.4820   24.529   7.5380   20.579   10.420   28.866   10.918   41.343   10.857   49.024   10.053 -7.681305 14.79647 
1 1 1   -3   30   13 o   96.942   6.4415  108.737   14.234   86.858   21.018  127.271   19.345   85.761   10.940  104.642   8.1280 -18.88098 13.62857 
1 1 1   -3   30   14 o   64.037   7.2073   47.918   10.397   53.111   17.580   45.125   12.893   66.467   11.978   61.696   9.4136 4.770260 15.23463 
1 1 1   -3   30   15 o  135.472   10.635  215.126   32.764  215.126   32.764   0.0000   0.0000  135.472   10.635  ?   ?  0.000000 10.63520 
1 1 1   -3   30   16 o  142.760   10.853  239.451   35.252  239.451   35.252   0.0000   0.0000  142.760   10.853  ?   ?  0.000000 10.85289 
1 1 1   -3   30   17 o   70.510   12.553   60.272   19.547   60.272   19.547   0.0000   0.0000   70.510   12.553  ?   ?  0.000000 12.55282 
1 1 1   -3   30   18 o   63.887   6.9460   47.806   10.009   56.862   17.219   43.183   12.301   68.663   11.334   60.182   9.2087 8.480274 14.60354 
1 1 1   -3   31    1 o  128.605   6.2397  190.738   18.341  191.349   25.873  190.121   26.004  128.420   8.8426  127.992   8.9182 0.4278488 12.55889 
1 1 1   -3   31    2 o   85.525   6.2595   84.606   12.187   88.821   16.849   79.981   17.650   87.313   8.5264   82.643   9.4881 4.669693 12.75631 
1 1 1   -3   31    3 o  204.115   7.1096  480.496   33.217  491.324   47.237  469.903   46.718  205.782   10.044  201.207   10.161 4.575256 14.28728 
1 1 1   -3   31    4 o  172.174   9.6565  343.983   37.961  343.983   37.961   0.0000   0.0000  172.174   9.6565  ?   ?  0.000000 9.656506 
1 1 1   -3   31    5 o   98.458   9.5669  113.177   21.322  113.177   21.322   0.0000   0.0000   98.458   9.5669  ?   ?  0.000000 9.566948 
1 1 1   -3   31    6 o   21.977   9.1955   0.9655   7.7636   0.9655   7.7636   0.0000   0.0000   21.977   9.1955  ?   ?  0.000000 9.195516 
1 1 1   -3   31    7 o  139.699   9.0132  226.567   28.711   0.0000   0.0000  226.567   28.711  ?   ?   139.699   9.0132 0.000000 9.013240 
1 1 1   -3   31    8 o  184.006   6.8718  390.680   28.936  430.603   41.978  354.537   39.941  192.615   9.5365  174.615   10.020 17.99980 13.83269 
1 1 1   -3   31    9 o  116.406   6.2289  156.464   16.562  183.416   24.481  133.719   22.489  125.678   8.5480  107.087   9.2515 18.59134 12.59596 
1 1 1   -3   31   10 o  176.629   9.6248  362.636   38.825   0.0000   0.0000  362.636   38.825  ?   ?   176.629   9.6248 0.000000 9.624754 
1 1 1   -3   31   11 o   99.117   8.8605  114.605   19.921   0.0000   0.0000  114.605   19.921  ?   ?    99.117   8.8605 0.000000 8.860494 
1 1 1   -3   31   12 o  149.752   6.7124  259.157   22.985  247.971   34.043  268.527   31.159  145.683   10.259  151.957   8.9848 -6.273834 13.63730 
1 1 1   -3   31   13 o   67.550   7.4038   53.345   11.277   65.358   19.716   47.504   13.749   73.818   12.068   63.213   9.8050 10.60585 15.54875 
1 1 1   -3   31   14 o   28.017   9.1887   8.7653   6.8122   19.659   14.148   5.4774   7.7725   41.214   13.221   25.534   9.6709 15.67915 16.38056 
1 1 1   -3   31   15 o   98.137   6.6843  111.799   14.948  130.412   24.102  100.163   19.056  105.223   10.116   92.349   9.1201 12.87447 13.62036 
1 1 1   -3   31   16 o  134.474   10.809  213.546   33.042  213.546   33.042   0.0000   0.0000  134.474   10.809  ?   ?  0.000000 10.80936 
1 1 1   -3   31   17 o  108.251   6.8111  136.304   16.817  135.695   27.420  136.671   21.291  106.636   11.393  107.911   8.6797 -1.275192 14.32258 
1 1 1   -3   31   18 o  123.137   11.221  180.908   31.329  180.908   31.329   0.0000   0.0000  123.137   11.221  ?   ?  0.000000 11.22139 
1 1 1   -3   32    1 o  159.551   6.4958  293.618   23.710  279.618   33.323  307.971   33.742  155.158   9.4128  162.936   9.0691 -7.777924 13.07094 
1 1 1   -3   32    2 o  123.783   6.3740  176.875   18.026  176.811   25.613  176.937   25.374  123.305   9.1259  123.367   9.0346 -0.6172180E-01 12.84158 
1 1 1   -3   32    3 o  159.905   9.5598  297.111   34.884  297.111   34.884   0.0000   0.0000  159.905   9.5598  ?   ?  0.000000 9.559777 
1 1 1   -3   32    4 o  161.370   6.6387  300.490   24.506  295.929   34.977  304.887   34.345  159.557   9.6069  162.036   9.2850 -2.478989 13.36056 
1 1 1   -3   32    5 o   21.353   8.7542   1.7740   6.8406   15.738   11.053  -6.8939   8.7085   36.984   11.666   18.801   8.6743 18.18281 14.53741 
1 1 1   -3   32    7 o  198.103   10.317  456.975   46.691  456.975   46.691   0.0000   0.0000  198.103   10.317  ?   ?  0.000000 10.31670 
1 1 1   -3   32    8 f  163.907   6.7270  310.229   25.223  308.257   36.533  312.026   34.866  162.702   9.8409  163.828   9.3219 -1.126205 13.55511 
1 1 1   -3   32    9 o  105.581   6.5504  128.994   15.777  110.485   22.597  146.595   22.036   96.964   10.325  112.210   8.6328 -15.24504 13.45812 
1 1 1   -3   32   10 o   63.989   7.0954   47.841   10.234   34.712   14.739   60.060   14.219   53.417   12.292   71.452   8.8715 -18.03438 15.15904 
1 1 1   -3   32   11 o  147.735   9.1676  254.367   30.895   0.0000   0.0000  254.367   30.895  ?   ?   147.735   9.1676 0.000000 9.167611 
1 1 1   -3   32   12 o   69.466   9.0016   56.958   13.998   0.0000   0.0000   56.958   13.998  ?   ?    69.466   9.0016 0.000000 9.001595 
1 1 1   -3   32   13 o  127.533   6.6069  188.432   19.250  235.229   29.557  153.961   25.368  141.878   9.1361  114.494   9.7579 27.38326 13.36734 
1 1 1   -3   32   14 o  146.715   6.8482  249.649   22.969  289.895   35.829  221.567   29.929  157.115   9.9995  137.425   9.5596 19.69000 13.83387 
1 1 1   -3   32   15 o   67.346   12.194   55.267   18.134   55.267   18.134   0.0000   0.0000   67.346   12.194  ?   ?  0.000000 12.19448 
1 1 1   -3   32   16 o   44.269   13.419   23.799   14.796   23.799   14.796   0.0000   0.0000   44.269   13.419  ?   ?  0.000000 13.41926 
1 1 1   -3   32   17 o   33.398   8.9099   13.532   6.9476   21.785   12.764   10.057   8.2819   42.227   12.384   30.072   10.139 12.15449 16.00552 
1 1 1   -3   32   18 o  100.680   11.436  122.359   25.927  122.359   25.927   0.0000   0.0000  100.680   11.436  ?   ?  0.000000 11.43581 
1 1 1   -3   32   20 o   49.018   12.566   30.297   14.186   30.297   14.186   0.0000   0.0000   49.018   12.566  ?   ?  0.000000 12.56643 
1 1 1   -3   33    1 o  116.387   9.0973  157.825   24.080   0.0000   0.0000  157.825   24.080  ?   ?   116.387   9.0973 0.000000 9.097265 
1 1 1   -3   33    3 o   66.311   7.2975   51.352   10.910   55.816   16.193   47.641   14.765   68.500   10.658   63.195   10.564 5.305286 15.00648 
1 1 1   -3   33    4 o  277.203   8.2701  889.527   52.495  870.417   74.605  908.267   73.880  272.746   11.961  278.799   11.585 -6.052307 16.65141 
1 1 1   -3   33    5 o   41.525   9.1708   20.757   8.4966   39.866   12.984   6.4444   11.237   57.756   10.178   29.600   11.520 28.15673 15.37195 
1 1 1   -3   33    6 o   32.310   9.0293   12.446   6.9454   16.177   9.9729   8.9325   9.6783   36.988   10.973   30.217   10.907 6.771017 15.47142 
1 1 1   -3   33    7 o   41.314   11.360   20.562   11.092   20.562   11.092   0.0000   0.0000   41.314   11.360  ?   ?  0.000000 11.35991 
1 1 1   -3   33    8 o  157.218   9.7776  288.615   35.065  288.615   35.065   0.0000   0.0000  157.218   9.7776  ?   ?  0.000000 9.777638 
1 1 1   -3   33    9 o  118.338   6.6737  162.201   18.031  129.530   25.572  194.506   25.429  104.776   10.801  129.194   8.6354 -24.41824 13.82880 
1 1 1   -3   33   10 o   81.927   6.5128   77.993   12.131   85.840   17.898   71.324   16.499   85.405   9.2914   77.723   9.4544 7.681946 13.25578 
1 1 1   -3   33   11 o  124.082   10.203  181.178   28.765  181.178   28.765   0.0000   0.0000  124.082   10.203  ?   ?  0.000000 10.20257 
1 1 1   -3   33   12 o   76.355   8.8725   68.811   15.242   0.0000   0.0000   68.811   15.242  ?   ?    76.355   8.8725 0.000000 8.872545 
1 1 1   -3   33   13 f   14.631   6.7896  -4.7144   5.4506   0.0000   0.0000  -4.7144   5.4506  ?   ?    14.631   6.7896 0.000000 6.789557 
1 1 1   -3   33   14 o  147.643   6.8652  253.477   23.172  339.421   36.348  194.628   30.077  169.893   9.3688  128.144   10.326 41.74884 13.94276 
1 1 1   -3   33   15 f   40.947   8.6828   20.343   7.8973   28.711   14.777   16.998   9.3437   48.067   13.069   37.378   10.483 10.68888 16.75358 
1 1 1   -3   33   16 o   32.312   9.2583   12.594   7.2100   21.768   13.106   8.6121   8.6339   42.172   12.595   28.888   10.317 13.28381 16.28153 
1 1 1   -3   33   17 o  137.115   11.150  226.086   34.744  226.086   34.744   0.0000   0.0000  137.115   11.150  ?   ?  0.000000 11.14956 
1 1 1   -3   33   18 o   96.066   11.741  112.677   25.320  112.677   25.320   0.0000   0.0000   96.066   11.741  ?   ?  0.000000 11.74099 
1 1 1   -3   33   19 o   0.0000   0.0000 -18.9261   2.6619 -18.9261   2.6619   0.0000   0.0000   0.0000   0.0000  ?   ?  0.000000 0.000000 
1 1 1   -3   34    1 o   60.942   9.7557   44.193   13.170   44.193   13.170   0.0000   0.0000   60.942   9.7557  ?   ?  0.000000 9.755708 
1 1 1   -3   34    2 o  121.954   8.9790  173.415   24.927   0.0000   0.0000  173.415   24.927  ?   ?   121.954   8.9790 0.000000 8.978974 
1 1 1   -3   34    3 o  128.628   9.1269  192.992   26.738   0.0000   0.0000  192.992   26.738  ?   ?   128.628   9.1269 0.000000 9.126935 
1 1 1   -3   34    4 o  133.119   6.5537  204.996   19.938  209.894   28.921  200.559   27.524  134.044   9.4727  131.080   9.2185 2.963486 13.21790 
1 1 1   -3   34    5 o  123.149   6.4598  175.507   18.173  174.138   26.254  176.767   25.181  122.004   9.4607  123.046   8.9891 -1.042458 13.05020 
1 1 1   -3   34    6 o   69.456   6.7604   56.244   10.628   63.612   15.294   49.362   14.780   73.393   9.2984   64.259   10.387 9.134254 13.94121 
1 1 1   -3   34    7 o  158.026   6.8308  289.197   24.687  289.496   35.277  288.911   34.560  157.251   9.8351  157.156   9.6392 0.9498596E-01 13.77111 
1 1 1   -3   34    8 o  233.699   11.210  642.708   59.884  642.708   59.884   0.0000   0.0000  233.699   11.210  ?   ?  0.000000 11.21037 
1 1 1   -3   34    9 o   45.658   10.601   25.402   10.883   25.402   10.883   0.0000   0.0000   45.658   10.601  ?   ?  0.000000 10.60149 
1 1 1   -3   34   10 o   77.145   7.1171   69.566   12.445   78.484   18.785   62.590   16.614   81.166   10.329   72.356   10.307 8.809433 14.59217 
1 1 1   -3   34   11 o  113.319   6.6206  149.285   17.124  195.871   26.325  115.117   22.545  129.151   8.9469   98.487   10.130 30.66359 13.51529 
1 1 1   -3   34   12 o   30.043   9.4382   10.516   7.2421   45.390   12.765  -6.0385   8.7946   61.556   9.3384   19.196   8.8056 42.35978 12.83529 
1 1 1   -3   34   13 o  174.478   9.5949  359.424   38.230   0.0000   0.0000  359.424   38.230  ?   ?   174.478   9.5949 0.000000 9.594894 
1 1 1   -3   34   14 o  101.561   8.6782  121.887   20.012   0.0000   0.0000  121.887   20.012  ?   ?   101.561   8.6782 0.000000 8.678221 
1 1 1   -3   34   15 o   50.618   7.8376   30.654   8.8008   26.117   15.422   32.845   10.717   45.804   13.659   52.021   9.3296 -6.217636 16.54105 
1 1 1   -3   34   16 o  121.105   10.939  176.945   30.041  176.945   30.041   0.0000   0.0000  121.105   10.939  ?   ?  0.000000 10.93862 
1 1 1   -3   34   18 o   48.684   8.0395   28.619   8.6597   55.996   15.841   16.951   10.342   67.542   10.578   37.146   11.210 30.39638 15.41276 
1 1 1   -3   34   19 o   33.026   12.147   11.383   12.084   11.383   12.084   0.0000   0.0000   33.026   12.147  ?   ?  0.000000 12.14662 
1 1 1   -3   35    1 o  170.523   9.6575  339.978   37.598   0.0000   0.0000  339.978   37.598  ?   ?   170.523   9.6575 0.000000 9.657514 
1 1 1   -3   35    2 o  110.081   8.9640  141.850   22.425   0.0000   0.0000  141.850   22.425  ?   ?   110.081   8.9640 0.000000 8.963987 
1 1 1   -3   35    3 o   52.943   11.115   34.054   13.059   0.0000   0.0000   34.054   13.059  ?   ?    52.943   11.115 0.000000 11.11464 
1 1 1   -3   35    4 o  243.511   11.052  697.494   61.536   0.0000   0.0000  697.494   61.536  ?   ?   243.511   11.052 0.000000 11.05214 
1 1 1   -3   35    5 o   78.707   6.6856   72.168   11.949   60.252   17.269   83.113   16.551   70.847   10.988   84.062   8.7149 -13.21475 14.02458 
1 1 1   -3   35    6 o  170.511   6.9232  337.305   27.006  339.754   38.268  334.876   38.117  170.090   9.8564  168.847   9.8908 1.243210 13.96339 
1 1 1   -3   35    7 o   49.507   8.8736   29.432   9.7010   18.488   12.768   44.378   14.921   39.615   12.543   60.459   11.177 -20.84420 16.80077 
1 1 1   -3   35    8 o  136.127   6.9062  215.469   21.481  225.429   31.913  207.217   29.048  138.125   10.149  132.603   9.6211 5.522781 13.98470 
1 1 1   -3   35    9 o  113.754   10.658  154.076   27.470  154.076   27.470   0.0000   0.0000  113.754   10.658  ?   ?  0.000000 10.65822 
1 1 1   -3   35   10 o  152.847   10.622  277.780   36.987  277.780   36.987   0.0000   0.0000  152.847   10.622  ?   ?  0.000000 10.62200 
1 1 1   -3   35   11 o   68.660   7.3684   55.543   11.417   53.523   17.677   56.989   14.954   65.922   12.145   68.884   9.7411 -2.961464 15.56847 
1 1 1   -3   35   12 f  137.997   6.7656  222.121   21.338  228.963   32.391  216.876   28.361  138.574   10.269  135.370   9.1937 3.204727 13.78344 
1 1 1   -3   35   13 o   96.402   6.5943  108.679   14.485  143.442   22.622   84.518   18.859  109.908   9.0587   83.836   10.010 26.07204 13.50057 
1 1 1   -3   35   15 o  104.005   6.6207  126.749   15.703  141.072   24.123  116.215   20.687  108.380   9.8154   98.545   9.2661 9.835106 13.49819 
1 1 1   -3   35   16 o   67.117   9.3057   54.529   13.933   0.0000   0.0000   54.529   13.933  ?   ?    67.117   9.3057 0.000000 9.305708 
1 1 1   -3   35   17 o   43.077   8.2198   22.637   7.8211   32.945   14.319   18.255   9.3368   50.791   12.406   38.257   10.383 12.53405 16.17798 
1 1 1   -3   35   18 o   56.657   7.7108   38.577   9.7553   44.821   17.470   35.748   11.760   58.845   13.268   53.726   9.9131 5.119198 16.56215 
1 1 1   -3   35   19 o   53.176   13.713   37.190   16.825   37.190   16.825   0.0000   0.0000   53.176   13.713  ?   ?  0.000000 13.71288 
1 1 1   -3   36    1 o  124.040   9.2210  180.745   26.033   0.0000   0.0000  180.745   26.033  ?   ?   124.040   9.2210 0.000000 9.221040 
1 1 1   -3   36    2 o   90.639   6.6674   95.658   13.757  112.297   20.481   81.980   18.570   97.578   9.2668   83.050   9.9516 14.52846 13.59807 
1 1 1   -3   36    3 o  198.741   7.1588  459.022   32.562  499.429   46.700  420.787   45.427  206.035   9.9163  188.764   10.540 17.27148 14.47122 
1 1 1   -3   36    4 o   71.114   9.6679   60.353   15.353   0.0000   0.0000   60.353   15.353  ?   ?    71.114   9.6679 0.000000 9.667858 
1 1 1   -3   36    5 o   68.129   11.546   56.462   17.389   0.0000   0.0000   56.462   17.389  ?   ?    68.129   11.546 0.000000 11.54574 
1 1 1   -3   36    6 o  174.066   7.0143  352.716   27.932  324.330   39.606  380.806   39.399  165.327   10.504  179.686   9.5996 -14.35950 14.23001 
1 1 1   -3   36    7 o   35.622   10.834   15.196   9.6336   23.373   17.110   11.401   11.657   44.293   14.565   33.230   11.973 11.06267 18.85441 
1 1 1   -3   36    8 o   46.791   9.3717   26.650   9.7018   16.646   16.063   32.396   12.173   39.256   14.066   51.356   10.688 -12.09991 17.66613 
1 1 1   -3   36    9 f   51.951   9.1025   32.644   10.446   37.314   16.780   29.689   13.347   54.390   13.517   48.799   12.013 5.590885 18.08371 
1 1 1   -3   36   10 o  113.819   10.606  155.640   27.356  155.640   27.356   0.0000   0.0000  113.819   10.606  ?   ?  0.000000 10.60645 
1 1 1   -3   36   11 o  116.208   10.262  162.126   27.058  162.126   27.058   0.0000   0.0000  116.208   10.262  ?   ?  0.000000 10.26215 
1 1 1   -3   36   12 o  106.340   6.6058  132.396   16.024  159.101   24.852  113.395   20.963  115.379   9.4795   97.272   9.5228 18.10660 13.43672 
1 1 1   -3   36   13 o   41.461   8.7561   21.072   8.0611   41.168   13.746   10.537   9.9520   57.673   10.793   31.235   11.085 26.43809 15.47165 
1 1 1   -3   36   14 o   29.694   9.8107   10.202   7.7602   0.0000   0.0000   10.202   7.7602  ?   ?    29.694   9.8107 0.000000 9.810663 
1 1 1   -3   36   15 o   29.340   9.9582   9.7873   7.9892   0.0000   0.0000   9.7873   7.9892  ?   ?    29.340   9.9582 0.000000 9.958224 
1 1 1   -3   36   16 o   80.583   7.0157   76.935   12.831   71.068   21.017   80.421   16.201   74.766   12.717   81.665   8.7920 -6.899071 15.46054 
1 1 1   -3   36   17 f   36.717   8.6666   16.728   7.1768   17.545   13.710   16.420   8.4229   38.110   13.043   36.226   9.8742 1.883854 16.35918 
1 1 1   -3   36   18 o   29.165   11.869   5.6930   12.459   5.6930   12.459   0.0000   0.0000   29.165   11.869  ?   ?  0.000000 11.86854 
1 1 1   -3   36   19 o   92.901   12.238  109.891   25.431  109.891   25.431   0.0000   0.0000   92.901   12.238  ?   ?  0.000000 12.23847 
1 1 1   -3   36   20 o   62.933   12.884   51.833   17.962   51.833   17.962   0.0000   0.0000   62.933   12.884  ?   ?  0.000000 12.88429 
1 1 1   -3   37    1 o  112.474   9.3436  149.749   23.874  149.749   23.874   0.0000   0.0000  112.474   9.3436  ?   ?  0.000000 9.343648 
1 1 1   -3   37    2 o  147.314   6.5928  252.584   22.208  248.190   31.826  256.755   31.004  144.781   9.6438  147.470   9.2171 -2.688644 13.34010 
1 1 1   -3   37    3 f  152.595   6.7376  271.292   23.511  307.280   34.203  239.053   32.372  161.268   9.2909  141.828   10.021 19.43933 13.66545 
1 1 1   -3   37    4 o  100.371   6.9043  117.827   15.790  113.935   22.446  121.640   22.216   97.559   10.186  101.024   9.7122 -3.465103 14.07413 
1 1 1   -3   37    5 o   36.222   12.187   15.079   11.965   0.0000   0.0000   15.079   11.965  ?   ?    36.222   12.187 0.000000 12.18692 
1 1 1   -3   37    6 o   95.388   9.5150  108.605   20.529   0.0000   0.0000  108.605   20.529  ?   ?    95.388   9.5150 0.000000 9.515000 
1 1 1   -3   37    7 o   49.643   9.8584   30.208   10.824   27.389   17.603   31.921   13.724   46.878   14.713   50.473   12.032 -3.595345 19.00648 
1 1 1   -3   37    8 o   83.881   7.4965   83.047   14.264  101.171   22.439   70.759   18.477   91.259   10.944   76.149   10.894 15.10980 15.44212 
1 1 1   -3   37    9 o   59.332   8.4640   42.302   11.186   69.812   18.902   27.474   13.877   75.377   11.286   46.623   12.660 28.75446 16.96032 
1 1 1   -3   37   10 o   83.973   6.9254   83.044   13.213  100.071   20.286   70.496   17.414   91.049   9.8769   76.112   10.240 14.93701 14.22703 
1 1 1   -3   37   11 o  116.120   10.368  163.325   27.309  163.325   27.309   0.0000   0.0000  116.120   10.368  ?   ?  0.000000 10.36770 
1 1 1   -3   37   12 o   63.356   7.5705   47.903   10.778   64.205   16.501   35.771   14.234   72.419   10.223   53.102   11.979 19.31746 15.74843 
1 1 1   -3   37   13 o   95.256   6.6879  106.913   14.511  114.600   22.659  101.568   18.895   96.855   10.366   91.782   9.0997 5.073013 13.79357 
1 1 1   -3   37   14 o   18.538   7.8728   0.4116   5.8284  -1.2174   9.9427   1.2644   7.1941   22.824   9.9877   21.056   8.8338 1.767727 13.33380 
1 1 1   -3   37   15 o   33.880   10.616   14.085   9.1686   0.0000   0.0000   14.085   9.1686  ?   ?    33.880   10.616 0.000000 10.61622 
1 1 1   -3   37   16 o   28.781   8.7561   10.067   6.2918   0.5626   10.425   15.512   7.8908   24.250   10.420   35.179   9.5440 -10.92989 14.12989 
1 1 1   -3   37   17 o   30.018   8.9917   11.068   6.6718   15.291   13.204   9.6206   7.7313   35.993   12.769   28.813   9.7959 7.179733 16.09361 
1 1 1   -3   37   18 o   67.085   13.504   59.513   20.049   59.513   20.049   0.0000   0.0000   67.085   13.504  ?   ?  0.000000 13.50449 
1 1 1   -3   37   19 o   73.084   13.242   70.277   21.369   70.277   21.369   0.0000   0.0000   73.084   13.242  ?   ?  0.000000 13.24183 
1 1 1   -3   38    1 o  125.794   9.4348  188.480   27.010  188.480   27.010   0.0000   0.0000  125.794   9.4348  ?   ?  0.000000 9.434820 
1 1 1   -3   38    2 o   75.264   10.760   69.004   18.038   69.004   18.038   0.0000   0.0000   75.264   10.760  ?   ?  0.000000 10.76014 
1 1 1   -3   38    3 o  108.454   6.5649  137.618   16.245  131.628   23.211  143.370   22.746  104.776   9.7761  109.686   9.1285 -4.909531 13.37541 
1 1 1   -3   38    4 o   71.549   7.4483   60.621   12.038   55.872   17.245   65.135   16.813   67.162   11.621   73.176   10.308 -6.013947 15.53389 
1 1 1   -3   38    5 o   68.244   8.1604   55.607   12.514   45.968   20.239   61.573   15.922   59.474   14.882   71.169   10.037 -11.69483 17.95043 
1 1 1   -3   38    6 o  113.628   9.3926  154.692   24.248   0.0000   0.0000  154.692   24.248  ?   ?   113.628   9.3926 0.000000 9.392619 
1 1 1   -3   38    7 o   75.653   9.9465   69.580   16.833   0.0000   0.0000   69.580   16.833  ?   ?    75.653   9.9465 0.000000 9.946493 
1 1 1   -3   38    8 o   60.300   8.3634   43.805   11.250   37.955   17.651   47.808   14.600   54.021   14.104   62.183   10.623 -8.161396 17.65699 
1 1 1   -3   38    9 o  129.893   6.9968  198.666   20.758  252.866   31.832  158.567   27.380  144.918   9.6364  114.045   10.594 30.87238 14.32088 
1 1 1   -3   38   10 o   72.092   7.4743   61.912   12.174   63.776   18.134   60.382   16.425   71.460   11.457   69.911   10.579 1.548851 15.59375 
1 1 1   -3   38   11 o   37.681   9.7613   17.763   8.4990   21.407   11.968   14.055   12.071   41.059   11.978   34.903   12.224 6.155907 17.11395 
1 1 1   -3   38   12 o   21.445   9.4447  -1.6726   9.0214  -1.6726   9.0214   0.0000   0.0000   21.445   9.4447  ?   ?  0.000000 9.444665 
1 1 1   -3   38   13 o   56.772   12.948   42.116   16.476   42.116   16.476   0.0000   0.0000   56.772   12.948  ?   ?  0.000000 12.94770 
1 1 1   -3   38   14 o   37.821   9.1121   17.935   7.8064   11.887   12.881   21.447   9.8141   33.411   12.493   41.045   10.415 -7.633770 16.26515 
1 1 1   -3   38   15 o   31.275   9.0924   12.139   6.9070   32.067   11.552   1.0520   8.6168   50.284   10.366   22.499   9.5646 27.78419 14.10457 
1 1 1   -3   38   16 o   27.662   9.5838   8.7086   7.4097   0.0000   0.0000   8.7086   7.4097  ?   ?    27.662   9.5838 0.000000 9.583776 
1 1 1   -3   38   17 o   29.015   11.636   6.6468   11.783   6.6468   11.783   0.0000   0.0000   29.015   11.636  ?   ?  0.000000 11.63642 
1 1 1   -3   38   18 o   35.703   13.072   14.938   13.970   14.938   13.970   0.0000   0.0000   35.703   13.072  ?   ?  0.000000 13.07207 
1 1 1   -3   39    1 o   53.957   8.0910   35.096   9.6999   43.079   13.637   26.922   13.800   59.029   10.460   45.953   12.684 13.07654 16.44130 
1 1 1   -3   39    2 o   75.842   10.572   70.587   17.882   70.587   17.882   0.0000   0.0000   75.842   10.572  ?   ?  0.000000 10.57219 
1 1 1   -3   39    3 o   82.162   10.413   82.583   19.172   82.583   19.172   0.0000   0.0000   82.162   10.413  ?   ?  0.000000 10.41259 
1 1 1   -3   39    4 o   51.188   9.8465   32.429   11.135   35.797   18.458   30.503   13.961   52.193   14.767   48.794   12.444 3.398693 19.31142 
1 1 1   -3   39    5 o   89.220   7.3827   94.419   14.965  111.817   23.368   82.322   19.485   95.362   10.884   81.801   10.643 13.56052 15.22242 
1 1 1   -3   39    6 o   57.257   8.9958   40.017   11.419   52.135   19.018   33.185   14.279   63.440   13.492   50.823   12.373 12.61694 18.30691 
1 1 1   -3   39    7 o   95.080   9.4900  109.702   20.409   0.0000   0.0000  109.702   20.409  ?   ?    95.080   9.4900 0.000000 9.490010 
1 1 1   -3   39    8 f   67.384   10.226   56.200   15.302   0.0000   0.0000   56.200   15.302  ?   ?    67.384   10.226 0.000000 10.22645 
1 1 1   -3   39    9 o   37.248   10.629   17.481   9.5222   2.1526   15.187   27.411   12.223   29.486   12.621   46.196   11.569 -16.71039 17.12071 
1 1 1   -3   39   10 o   82.508   7.1241   81.083   13.343   89.474   19.690   73.957   18.145   85.032   10.311   77.090   10.543 7.941223 14.74722 
1 1 1   -3   39   11 f   65.845   7.6945   52.264   11.396   77.445   17.442   33.508   15.053   79.209   9.8155   50.391   12.959 28.81786 16.25634 
1 1 1   -3   39   12 o   85.412   11.289   92.165   21.564   92.165   21.564   0.0000   0.0000   85.412   11.289  ?   ?  0.000000 11.28937 
1 1 1   -3   39   13 o   44.329   12.875   25.989   13.855   25.989   13.855   0.0000   0.0000   44.329   12.875  ?   ?  0.000000 12.87470 
1 1 1   -3   39   14 o   46.868   8.5126   27.227   8.8094   40.665   14.432   19.246   11.122   55.989   11.625   38.633   11.618 17.35639 16.43509 
1 1 1   -3   39   15 o   29.869   11.547   8.5578   11.233   8.5578   11.233   0.0000   0.0000   29.869   11.547  ?   ?  0.000000 11.54737 
1 1 1   -3   40    1 o   52.261   8.4879   33.339   9.8204   25.859   13.397   42.028   14.438   44.750   12.553   57.612   11.336 -12.86278 16.91359 
1 1 1   -3   40    2 o   47.232   9.4829   27.754   9.9107   21.350   14.031   34.131   14.001   41.068   13.166   51.482   12.073 -10.41368 17.86350 
1 1 1   -3   40    3 o   66.623   8.3054   53.682   12.410   80.422   20.349   37.847   15.659   80.088   11.406   53.893   12.855 26.19453 17.18559 
1 1 1   -3   40    4 o   90.113   11.889  102.409   23.962  102.409   23.962   0.0000   0.0000   90.113   11.889  ?   ?  0.000000 11.88936 
1 1 1   -3   40    5 o   53.343   9.5264   35.350   11.222   51.358   18.552   26.113   14.092   62.564   13.343   44.721   12.983 17.84252 18.61700 
1 1 1   -3   40    6 o   42.774   10.426   23.282   10.129   28.756   17.378   20.466   12.466   46.503   14.622   39.988   12.355 6.515125 19.14284 
1 1 1   -3   40    7 o   37.162   10.629   17.527   9.5109   30.009   16.538   11.359   11.626   47.369   14.149   32.335   11.911 15.03417 18.49484 
1 1 1   -3   40    8 o   99.717   9.6355  122.267   21.752   0.0000   0.0000  122.267   21.752  ?   ?    99.717   9.6355 0.000000 9.635510 
1 1 1   -3   40    9 o   34.674   12.281   14.240   12.211   0.0000   0.0000   14.240   12.211  ?   ?    34.674   12.281 0.000000 12.28145 
1 1 1   -3   40   10 o   22.040   8.9830   2.8300   7.1507  -4.5069   11.596   7.3311   9.0830   22.826   10.330   27.466   10.442 -4.640232 14.68877 
1 1 1   -3   40   11 o   50.332   8.8795   31.545   9.8711   26.977   14.979   35.052   13.124   44.820   13.484   51.949   11.339 -7.129555 17.61778 
1 1 1   -3   40   12 o   20.616   8.6943   1.2055   7.0259  -3.6988   10.837   4.7612   9.2279   22.320   10.054   25.558   10.281 -3.237904 14.38030 
1 1 1   -3   40   13 o   33.053   12.152   12.403   12.092   12.403   12.092   0.0000   0.0000   33.053   12.152  ?   ?  0.000000 12.15189 
1 1 1   -3   40   14 f   49.898   13.308   33.939   15.502   33.939   15.502   0.0000   0.0000   49.898   13.308  ?   ?  0.000000 13.30804 
1 1 1   -3   40   15 o   53.165   12.716   38.254   15.289   38.254   15.289   0.0000   0.0000   53.165   12.716  ?   ?  0.000000 12.71621 
1 1 1   -3   41    1 o   51.476   8.6594   32.720   9.8562   30.691   13.424   35.094   14.518   48.377   12.128   51.646   12.416 -3.268169 17.35665 
1 1 1   -3   41    2 o   57.608   9.4636   41.341   12.064   45.670   19.636   38.716   15.291   57.670   14.785   54.192   12.555 3.478035 19.39611 
1 1 1   -3   41    3 o   58.078   8.9973   41.729   11.592   52.197   19.590   36.089   14.380   62.152   14.077   52.426   12.195 9.725563 18.62486 
1 1 1   -3   41    4 o   60.014   8.6195   44.294   11.519   44.400   17.887   44.219   15.057   57.320   13.782   58.425   11.651 -1.104870 18.04672 
1 1 1   -3   41    5 o   66.816   12.942   59.032   19.108   59.032   19.108   0.0000   0.0000   66.816   12.942  ?   ?  0.000000 12.94240 
1 1 1   -3   41    6 o  120.853   7.2207  174.805   19.914  222.663   30.290  138.376   26.427  133.997   9.9314  104.413   11.216 29.58351 14.98136 
1 1 1   -3   41    7 o  109.140   7.1816  142.706   17.868  156.402   27.420  132.597   23.557  111.264   10.889  103.052   10.101 8.211792 14.85309 
1 1 1   -3   41    8 o   33.785   10.946   14.307   9.6823   15.224   14.954   13.645   12.705   36.134   13.471   34.186   12.474 1.947823 18.35973 
1 1 1   -3   41    9 o   25.247   10.432   3.6234   9.8130   0.0000   0.0000   3.6234   9.8130  ?   ?    25.247   10.432 0.000000 10.43159 
1 1 1   -3   41   10 o   34.363   12.018   14.422   11.666   0.0000   0.0000   14.422   11.666  ?   ?    34.363   12.018 0.000000 12.01803 
1 1 1   -3   41   11 o   17.306   7.8578  -3.3076   6.7757   12.190   10.230 -15.4209   9.0440   31.973   11.248   15.724   7.6734 16.24904 13.61636 
1 1 1   -3   41   12 o   27.192   9.7884   8.2366   7.7883   7.7741   12.111   8.5627   10.170   29.645   11.828   28.943   11.039 0.7013664 16.17884 
1 1 1   -3   41   13 o   21.647   9.7048  -2.6888   9.9630  -2.6888   9.9630   0.0000   0.0000   21.647   9.7048  ?   ?  0.000000 9.704841 
1 1 1   -3   41   14 o   49.106   13.557   33.885   15.762   33.885   15.762   0.0000   0.0000   49.106   13.557  ?   ?  0.000000 13.55698 
1 1 1   -3   42    1 o   80.803   7.4656   78.994   13.673   75.677   20.835   81.503   18.120   75.757   12.428   80.442   10.044 -4.684456 15.97916 
1 1 1   -3   42    2 f   27.906   10.734   7.5773   9.6725   11.025   16.668   5.8269   11.877   34.246   13.803   28.312   11.563 5.934044 18.00593 
1 1 1   -3   42    3 o   49.699   10.095   31.695   11.109   26.464   18.385   34.703   13.942   43.921   15.102   50.984   12.109 -7.062389 19.35720 
1 1 1   -3   42    4 o   18.963   8.5834  -3.4137   8.0098   12.691   13.440 -12.2849   9.9749   33.656   12.724   17.855   8.5500 15.80066 15.32949 
1 1 1   -3   42    5 o   90.008   7.6099   98.220   15.555  134.204   24.514   73.966   20.126  102.858   10.546   74.990   12.121 27.86771 16.06602 
1 1 1   -3   42    6 o   42.873   14.816   25.044   17.703   25.044   17.703   0.0000   0.0000   42.873   14.816  ?   ?  0.000000 14.81572 
1 1 1   -3   42    7 o   68.815   8.1579   58.161   12.619   62.612   19.608   55.013   16.488   68.186   13.018   64.875   11.508 3.311470 17.37559 
1 1 1   -3   42    8 o   28.754   10.619   9.0509   9.2517 -13.0918   14.536   24.128   11.995   22.517   10.650   42.476   11.864 -19.95861 15.94308 
1 1 1   -3   42    9 o   37.888   10.626   18.797   9.6007   17.369   16.684   19.503   11.739   37.626   14.187   38.364   12.011 -0.7373085 18.58880 
1 1 1   -3   42   10 f   22.043   9.8357  -2.1447   10.105   0.0000   0.0000  -2.1447   10.105  ?   ?    22.043   9.8357 0.000000 9.835738 
1 1 1   -3   42   11 o   32.159   10.216   13.220   8.4626   32.597   13.036  -0.8924   11.125   49.123   11.737   23.656   10.451 25.46701 15.71546 
1 1 1   -3   42   12 o   20.526   9.2806  -3.2675   9.3322  -3.2675   9.3322   0.0000   0.0000   20.526   9.2806  ?   ?  0.000000 9.280593 
1 1 1   -3   42   13 o   29.891   11.829   8.8851   12.017   8.8851   12.017   0.0000   0.0000   29.891   11.829  ?   ?  0.000000 11.82869 
1 1 1   -3   43    2 o   36.017   10.286   16.918   8.9132 -10.6823   17.221   27.017   10.417   25.500   11.912   45.513   10.233 -20.01325 15.70384 
1 1 1   -3   43    3 o   23.957   10.019   2.8301   9.2099   22.690   16.208  -6.6400   11.192   40.835   14.173   21.230   9.8087 19.60553 17.23608 
1 1 1   -3   43    4 o   31.683   10.986   12.330   9.7384   19.482   16.776   8.6956   11.960   38.783   14.304   29.965   11.818 8.818092 18.55454 
1 1 1   -3   43    5 o   58.013   9.3801   42.743   12.049   36.560   19.473   46.579   15.338   49.816   15.450   59.079   11.739 -9.263065 19.40392 
1 1 1   -3   43    6 o   42.847   10.981   24.470   10.834   23.681   16.275   25.099   14.519   41.349   14.209   42.485   13.366 -1.136173 19.50756 
1 1 1   -3   43    7 o   35.571   13.548   15.334   15.307   15.334   15.307   0.0000   0.0000   35.571   13.548  ?   ?  0.000000 13.54836 
1 1 1   -3   43    8 o   32.550   10.980   13.534   9.7116   36.024   15.006  -2.6760   12.739   50.723   12.882   24.265   10.919 26.45806 16.88706 
1 1 1   -3   43    9 o   46.743   10.246   28.835   10.676   16.908   16.778   36.951   13.840   36.695   14.132   51.995   11.873 -15.30066 18.45714 
1 1 1   -3   43   10 o   53.821   9.0860   37.056   10.812   34.226   16.429   39.219   14.360   48.444   14.005   53.437   12.015 -4.993221 18.45228 
1 1 1   -3   43   12 o   53.982   13.645   42.044   16.892   42.044   16.892   0.0000   0.0000   53.982   13.645  ?   ?  0.000000 13.64514 
1 1 1   -3   44    1 o   24.074   10.072   3.1449   9.3142  -8.1178   16.684   8.2442   11.226   25.564   11.868   28.932   11.438 -3.368687 16.48288 
1 1 1   -3   44    2 o   51.278   11.811   35.958   13.598   0.0000   0.0000   35.958   13.598  ?   ?    51.278   11.811 0.000000 11.81090 
1 1 1   -3   44    3 o   75.611   11.287   76.099   18.966   0.0000   0.0000   76.099   18.966  ?   ?    75.611   11.287 0.000000 11.28722 
1 1 1   -3   44    4 o   29.174   10.755   9.9392   9.4828   8.6645   14.689   10.850   12.417   31.022   12.785   31.206   12.120 -0.1831627 17.61644 
1 1 1   -3   44    5 f   32.942   11.170   14.141   10.051   4.3956   17.294   19.113   12.351   30.401   13.240   37.314   12.379 -6.913410 18.12566 
1 1 1   -3   44    6 f   25.102   11.557  -5.7562   15.345  -5.7562   15.345   0.0000   0.0000   25.102   11.557  ?   ?  0.000000 11.55743 
1 1 1   -3   44    7 o   50.830   14.836   39.276   18.357   39.276   18.357   0.0000   0.0000   50.830   14.836  ?   ?  0.000000 14.83580 
1 1 1   -3   44    8 f   20.301   9.7020 -13.1376   12.708 -13.1376   12.708   0.0000   0.0000   20.301   9.7020  ?   ?  0.000000 9.701980 
1 1 1   -3   44    9 o   19.582   8.8114  -2.3814   8.2968  -9.0894   13.489   1.7012   10.523   22.319   10.463   24.143   10.422 -1.824146 14.76818 
1 1 1   -3   44   10 o   20.854   9.4857  -3.6344   9.9295  -3.6344   9.9295   0.0000   0.0000   20.854   9.4857  ?   ?  0.000000 9.485655 
1 1 1   -3   45    1 o   43.317   10.216   25.349   9.9785   34.315   14.190   16.577   14.035   48.785   12.600   35.115   13.059 13.67010 18.14645 
1 1 1   -3   45    2 o   29.498   11.020   10.419   10.016   21.939   15.629   2.3915   13.047   38.863   13.881   26.383   11.495 12.47982 18.02273 
1 1 1   -3   45    3 o   27.458   11.533   5.4965   12.285   0.0000   0.0000   5.4965   12.285  ?   ?    27.458   11.533 0.000000 11.53329 
1 1 1   -3   45    5 o   33.017   11.021   14.610   9.7872 -22.0807   17.285   31.925   11.874   22.025   10.717   48.199   10.991 -26.17336 15.35125 
1 1 1   -3   45    6 o   43.345   15.176   29.217   18.605   29.217   18.605   0.0000   0.0000   43.345   15.176  ?   ?  0.000000 15.17568 
1 1 1   -3   45    7 o   23.332   9.7233   3.3417   8.6286  -2.8070   14.633   6.6191   10.684   25.404   11.540   27.135   11.010 -1.731016 15.94919 
1 1 1   -3   46    1 o   20.023   8.6323   0.8758   7.2018   7.4402   9.7289  -7.0816   10.712   26.829   10.635   20.001   9.3598 6.828346 14.16705 
1 1 1   -3   46    2 o   16.136   7.7166  -9.1394   8.0671 -28.0553   11.115   11.920   11.727   15.023   7.5291   30.995   11.846 -15.97147 14.03593 
1 1 1   -3   46    3 o   16.452   7.8862  -9.9822   8.5339  -7.0576   13.895 -11.7533   10.814   23.064   10.749   18.551   8.8884 4.512407 13.94812 
1 1 1   -2  -48    1 o   26.780   10.516   9.0544   9.4323   20.079   12.975  -3.3012   13.736   35.100   12.634   23.098   10.739 12.00224 16.58160 
1 1 1   -2  -48    2 o   27.849   10.981   10.229   10.323   3.2733   15.485   15.794   13.850   26.433   11.952   32.016   12.689 -5.583391 17.43220 
1 1 1   -2  -48    3 o   31.637   13.136   15.099   15.666   15.099   15.666   0.0000   0.0000   31.637   13.136  ?   ?  0.000000 13.13601 
1 1 1   -2  -48    4 o   43.637   14.139   34.742   16.153   34.742   16.153   0.0000   0.0000   43.637   14.139  ?   ?  0.000000 14.13857 
1 1 1   -2  -48    5 o   18.057   8.3618  -3.4877   8.2018   7.1974   12.727 -11.0763   10.726   26.635   11.479   17.922   8.6541 8.712858 14.37587 
1 1 1   -2  -48    6 o   33.133   12.332   18.056   12.522   0.0000   0.0000   18.056   12.522  ?   ?    33.133   12.332 0.000000 12.33218 
1 1 1   -2  -48    7 o   18.270   8.4280  -2.9036   8.2156 -12.1842   13.150   3.0376   10.522   19.660   9.5147   23.179   10.205 -3.519886 13.95216 
1 1 1   -2  -48    8 o   29.858   11.866   13.588   12.143   0.0000   0.0000   13.588   12.143  ?   ?    29.858   11.866 0.000000 11.86624 
1 1 1   -2  -48    9 o   33.711   11.124   18.177   9.9787 -13.3539   16.644   35.869   12.468   21.700   10.549   47.426   11.572 -25.72588 15.65871 
1 1 1   -2  -48   10 o   33.145   11.062   17.623   9.8606   18.431   14.972   17.005   13.104   32.396   13.073   31.764   12.418 0.6320095 18.03073 
1 1 1   -2  -47    1 f   70.600   7.9886   65.054   12.702   86.787   18.741   46.587   17.276   78.043   10.762   52.955   14.015 25.08795 17.66978 
1 1 1   -2  -47    2 o   26.107   10.202   8.1236   8.8423   7.2671   13.145   8.8316   11.950   27.559   11.767   27.913   11.520 -0.3535271 16.46796 
1 1 1   -2  -47    3 o   20.819   9.1289   1.0156   8.3440  -7.3357   12.518   7.6929   11.193   21.014   9.9221   26.836   11.120 -5.821547 14.90279 
1 1 1   -2  -47    4 o   37.505   14.206   24.520   16.774   24.520   16.774   0.0000   0.0000   37.505   14.206  ?   ?  0.000000 14.20649 
1 1 1   -2  -47    5 o   30.432   12.475   12.600   13.888   12.600   13.888   0.0000   0.0000   30.432   12.475  ?   ?  0.000000 12.47473 
1 1 1   -2  -47    6 o   15.858   7.6308  -9.2051   8.1675   4.7057   14.379 -15.8312   9.9238   26.603   11.810   15.935   7.8304 10.66763 14.16987 
1 1 1   -2  -47    7 o   34.973   10.849   18.559   9.6016   2.3720   14.806   30.307   12.613   25.760   11.664   43.517   12.171 -17.75632 16.85749 
1 1 1   -2  -47    8 o   33.586   13.082   18.647   14.500   18.647   14.500   0.0000   0.0000   33.586   13.082  ?   ?  0.000000 13.08179 
1 1 1   -2  -47    9 o   27.616   11.496   9.4615   12.043   0.0000   0.0000   9.4615   12.043  ?   ?    27.616   11.496 0.000000 11.49614 
1 1 1   -2  -47   10 o   14.278   6.9505 -10.2265   7.2902 -11.6517   10.134  -8.6980   10.495   17.108   8.2971   18.361   8.7862 -1.252634 12.08465 
1 1 1   -2  -47   11 o   38.234   13.209   26.398   14.073   0.0000   0.0000   26.398   14.073  ?   ?    38.234   13.209 0.000000 13.20946 
1 1 1   -2  -47   12 o   32.994   10.798   17.168   9.4093   3.4492   13.580   29.837   13.050   24.876   11.226   41.494   12.607 -16.61747 16.88109 
1 1 1   -2  -47   13 o   18.266   8.3733  -1.9868   7.9337   11.418   11.233 -15.3275   11.207   28.047   11.322   17.029   8.3586 11.01741 14.07295 
1 1 1   -2  -47   14 o   23.141   10.462   2.0002   11.860   2.0002   11.860   0.0000   0.0000   23.141   10.462  ?   ?  0.000000 10.46241 
1 1 1   -2  -47   15 o   40.488   13.637   31.737   14.980   31.737   14.980   0.0000   0.0000   40.488   13.637  ?   ?  0.000000 13.63656 
1 1 1   -2  -46    2 o   17.875   8.3388  -5.5090   8.3927   13.672   13.417 -17.8387   10.757   32.161   12.567   16.649   8.1755 15.51196 14.99261 
1 1 1   -2  -46    3 o   33.473   10.628   15.757   9.1606   11.135   14.039   19.184   12.089   30.750   12.566   36.009   12.249 -5.258751 17.54873 
1 1 1   -2  -46    4 o   37.685   10.547   20.184   9.4696   17.986   14.688   21.748   12.388   34.928   13.279   37.943   12.388 -3.015446 18.16025 
1 1 1   -2  -46    5 o   34.881   11.019   17.536   9.8585   23.595   16.216   13.984   12.417   38.300   14.074   31.930   12.192 6.370132 18.62049 
1 1 1   -2  -46    6 o   28.172   11.835   7.7818   12.939   7.7818   12.939   0.0000   0.0000   28.172   11.835  ?   ?  0.000000 11.83497 
1 1 1   -2  -46    7 o   27.898   11.809   7.3868   13.040   7.3868   13.040   0.0000   0.0000   27.898   11.809  ?   ?  0.000000 11.80886 
1 1 1   -2  -46    8 o   35.462   10.494   18.192   9.1311   30.260   13.301   7.4339   12.558   43.948   12.569   27.566   11.624 16.38265 17.12045 
1 1 1   -2  -46    9 o   67.516   7.8480   59.342   11.921   69.466   17.281   50.151   16.466   69.027   11.312   56.428   12.997 12.59940 17.23039 
1 1 1   -2  -46   10 o   24.443   11.039   0.8464   13.161   0.0000   0.0000   0.8464   13.161  ?   ?    24.443   11.039 0.000000 11.03914 
1 1 1   -2  -46   11 o   23.259   10.395   1.2856   11.332   0.0000   0.0000   1.2856   11.332  ?   ?    23.259   10.395 0.000000 10.39464 
1 1 1   -2  -46   12 o   33.655   10.737   17.162   9.3409   23.073   13.229   11.285   13.191   37.008   12.806   29.168   12.077 7.839922 17.60304 
1 1 1   -2  -46   13 o   51.196   9.4858   37.194   10.723   56.682   15.411   18.905   14.930   60.898   11.460   33.425   13.198 27.47301 17.47870 
1 1 1   -2  -46   14 f   21.951   9.3807   3.5238   8.3661   9.7650   11.853  -2.6723   11.810   27.518   11.426   21.557   10.000 5.961740 15.18414 
1 1 1   -2  -46   15 o   27.534   10.403   10.939   8.9811   13.778   12.727   8.1220   12.676   29.816   12.045   26.634   11.467 3.181736 16.63100 
1 1 1   -2  -46   16 o   33.924   12.826   20.828   13.658   20.828   13.658   0.0000   0.0000   33.924   12.826  ?   ?  0.000000 12.82619 
1 1 1   -2  -46   17 o   28.113   11.830   11.496   12.962   11.496   12.962   0.0000   0.0000   28.113   11.830  ?   ?  0.000000 11.82971 
1 1 1   -2  -45    1 o   28.701   11.980   7.0494   13.130   0.0000   0.0000   7.0494   13.130  ?   ?    28.701   11.980 0.000000 11.98002 
1 1 1   -2  -45    2 o   19.360   9.1522  -8.9939   10.711   0.0000   0.0000  -8.9939   10.711  ?   ?    19.360   9.1522 0.000000 9.152221 
1 1 1   -2  -45    3 o   26.111   9.8042   7.7629   7.9495   13.844   11.343   1.8932   11.144   32.341   11.789   24.459   10.641 7.881872 15.88082 
1 1 1   -2  -45    4 o   60.409   8.5764   47.083   11.544   42.383   18.379   50.145   14.835   51.587   14.782   60.182   11.164 -8.594677 18.52366 
1 1 1   -2  -45    5 o   57.594   8.5343   42.886   10.927   42.790   16.135   42.968   14.852   53.402   13.245   54.585   12.179 -1.182560 17.99298 
1 1 1   -2  -45    6 o   33.630   12.416   15.583   12.646   15.583   12.646   0.0000   0.0000   33.630   12.416  ?   ?  0.000000 12.41592 
1 1 1   -2  -45    7 o   48.126   12.991   35.043   14.663   35.043   14.663   0.0000   0.0000   48.126   12.991  ?   ?  0.000000 12.99058 
1 1 1   -2  -45    8 o   31.741   12.269   13.144   12.680   13.144   12.680   0.0000   0.0000   31.741   12.269  ?   ?  0.000000 12.26926 
1 1 1   -2  -45    9 f   55.331   8.7402   40.254   10.719   40.690   15.492   39.853   14.846   51.601   13.081   51.490   12.666 0.1117783 18.20815 
1 1 1   -2  -45   10 o   25.036   10.858   3.2276   11.531   3.2276   11.531   0.0000   0.0000   25.036   10.858  ?   ?  0.000000 10.85819 
1 1 1   -2  -45   11 o   19.581   9.2102  -7.0991   10.601   0.0000   0.0000  -7.0991   10.601  ?   ?    19.581   9.2102 0.000000 9.210155 
1 1 1   -2  -45   12 o   23.079   10.350   0.0000   11.338   0.0000   0.0000   0.0000   11.338  ?   ?    23.079   10.350 0.000000 10.34954 
1 1 1   -2  -45   13 o   30.452   10.527   13.091   8.9383   14.183   12.679   12.011   12.603   31.576   12.251   30.157   12.054 1.419540 17.18746 
1 1 1   -2  -45   14 o   18.979   9.0315  -8.5801   10.770  -8.5801   10.770   0.0000   0.0000   18.979   9.0315  ?   ?  0.000000 9.031466 
1 1 1   -2  -45   15 o   39.851   10.533   23.648   9.7659   22.589   13.887   24.683   13.736   36.541   13.081   38.143   13.055 -1.601894 18.48101 
1 1 1   -2  -45   16 o   39.242   10.817   23.564   10.043   27.137   14.321   20.106   14.088   39.211   13.332   34.370   13.019 4.841606 18.63459 
1 1 1   -2  -45   17 o   18.075   8.7108 -10.2613   10.741 -10.2613   10.741   0.0000   0.0000   18.075   8.7108  ?   ?  0.000000 8.710843 
1 1 1   -2  -45   18 o   20.485   9.6189  -4.4338   11.477  -4.4338   11.477   0.0000   0.0000   20.485   9.6189  ?   ?  0.000000 9.618867 
1 1 1   -2  -45   19 o   34.439   12.233   20.867   12.122   20.867   12.122   0.0000   0.0000   34.439   12.233  ?   ?  0.000000 12.23285 
1 1 1   -2  -44    1 o   46.850   10.242   29.286   10.693   26.300   16.329   31.527   14.148   42.219   14.237   46.911   12.802 -4.691902 19.14611 
1 1 1   -2  -44    2 o   51.011   11.897   36.219   13.655   0.0000   0.0000   36.219   13.655  ?   ?    51.011   11.897 0.000000 11.89674 
1 1 1   -2  -44    3 o   44.543   13.226   28.940   14.484   0.0000   0.0000   28.940   14.484  ?   ?    44.543   13.226 0.000000 13.22568 
1 1 1   -2  -44    4 o   45.486   9.3878   27.173   9.4643   21.650   13.678   32.245   13.109   38.927   13.030   47.870   11.976 -8.943344 17.69765 
1 1 1   -2  -44    5 o   34.738   12.408   16.295   12.488   16.295   12.488   0.0000   0.0000   34.738   12.408  ?   ?  0.000000 12.40773 
1 1 1   -2  -44    6 o   46.512   9.7563   28.789   10.070   55.426   15.367   8.7402   13.332   64.038   10.855   29.903   12.236 34.13496 16.35689 
1 1 1   -2  -44    7 o   29.599   11.707   9.6288   11.765   0.0000   0.0000   9.6288   11.765  ?   ?    29.599   11.707 0.000000 11.70679 
1 1 1   -2  -44    9 o   89.838   11.236  110.875   22.636  110.875   22.636   0.0000   0.0000   89.838   11.236  ?   ?  0.000000 11.23635 
1 1 1   -2  -44   10 o   20.843   9.0554   0.7589   8.0487   15.726   11.413 -14.0505   11.353   33.658   11.878   18.372   8.8794 15.28536 14.82968 
1 1 1   -2  -44   11 o   15.840   7.5345  -7.6796   7.4792  -3.6262   10.530 -11.8064   10.625   21.095   9.6612   18.210   8.7475 2.884691 13.03290 
1 1 1   -2  -44   12 o   24.293   9.7941   5.4863   8.3947   0.4572   11.990   10.322   11.757   24.146   10.748   29.520   11.694 -5.373407 15.88312 
1 1 1   -2  -44   13 o   26.688   11.261   5.8627   11.795   0.0000   0.0000   5.8627   11.795  ?   ?    26.688   11.261 0.000000 11.26063 
1 1 1   -2  -44   14 o   49.609   9.6683   33.631   10.600   36.767   15.096   30.580   14.888   48.439   13.225   43.719   13.501 4.720695 18.89948 
1 1 1   -2  -44   15 o   20.345   9.0076  -0.0573   8.3100   5.6336   11.612  -6.0308   11.897   26.193   11.118   21.149   9.8864 5.044147 14.87776 
1 1 1   -2  -44   16 o   40.161   10.070   22.978   9.2534   25.099   14.186   21.408   12.208   39.177   13.270   37.050   12.308 2.127087 18.09870 
1 1 1   -2  -44   17 o   22.856   10.398  -0.9554   11.935  -0.9554   11.935   0.0000   0.0000   22.856   10.398  ?   ?  0.000000 10.39766 
1 1 1   -2  -44   18 o   16.788   7.8596  -4.8415   7.5655   10.602   11.628 -16.1761   9.9622   28.433   11.504   15.850   7.8000 12.58277 13.89919 
1 1 1   -2  -44   19 o   23.481   10.189   3.8893   10.164   3.8893   10.164   0.0000   0.0000   23.481   10.189  ?   ?  0.000000 10.18896 
1 1 1   -2  -44   20 o   21.855   10.078  -1.4713   11.734  -1.4713   11.734   0.0000   0.0000   21.855   10.078  ?   ?  0.000000 10.07827 
1 1 1   -2  -43    1 o   56.643   7.8587   39.717   9.9301   43.841   14.788   36.330   13.401   57.202   11.673   52.029   11.538 5.173508 16.41263 
1 1 1   -2  -43    2 o   26.493   10.908   4.9019   10.680   0.0000   0.0000   4.9019   10.680  ?   ?    26.493   10.908 0.000000 10.90830 
1 1 1   -2  -43    4 f   58.708   11.311   45.947   14.671   0.0000   0.0000   45.947   14.671  ?   ?    58.708   11.311 0.000000 11.31105 
1 1 1   -2  -43    5 o   22.579   9.4617   2.4368   8.2384   3.3338   12.905   1.8198   10.703   27.220   11.642   24.578   10.559 2.642267 15.71716 
1 1 1   -2  -43    6 o   67.036   10.958   59.435   16.259   0.0000   0.0000   59.435   16.259  ?   ?    67.036   10.958 0.000000 10.95795 
1 1 1   -2  -43    7 o   48.445   9.2324   30.307   9.8790   21.264   14.295   38.573   13.668   39.062   13.320   53.260   11.529 -14.19781 17.61641 
1 1 1   -2  -43    8 o   29.865   10.368   11.121   8.6743   20.616   12.492   2.2799   12.054   38.520   12.430   25.821   11.150 12.69974 16.69797 
1 1 1   -2  -43    9 o   34.796   10.521   16.229   9.1024   28.622   13.090   4.6267   12.666   44.973   12.330   27.444   11.628 17.52883 16.94873 
1 1 1   -2  -43   10 o   27.516   11.481   5.6915   12.053   5.6915   12.053   0.0000   0.0000   27.516   11.481  ?   ?  0.000000 11.48121 
1 1 1   -2  -43   11 o   36.531   10.398   18.172   9.1240   17.678   12.928   18.663   12.879   35.734   12.639   36.482   12.635 -0.7482224 17.87130 
1 1 1   -2  -43   12 o   22.142   9.3764   2.3187   8.2270  -9.3677   11.820   13.299   11.458   20.396   9.6339   32.030   11.820 -11.63386 15.24842 
1 1 1   -2  -43   13 o   35.530   10.669   17.514   9.3848   3.6018   13.356   31.083   13.190   26.892   11.675   46.169   12.258 -19.27660 16.92805 
1 1 1   -2  -43   14 o   21.854   10.043  -4.1505   11.514   0.0000   0.0000  -4.1505   11.514  ?   ?    21.854   10.043 0.000000 10.04333 
1 1 1   -2  -43   15 o   36.113   13.035   19.374   13.823   0.0000   0.0000   19.374   13.823  ?   ?    36.113   13.035 0.000000 13.03491 
1 1 1   -2  -43   16 o   15.612   7.4976  -9.2306   7.7943 -18.5119   11.038   0.0000   11.008   16.754   8.2377   23.032   10.272 -6.278305 13.16728 
1 1 1   -2  -43   17 o   30.710   10.705   13.012   9.2513   34.562   12.877  -9.9735   13.299   48.391   11.731   21.164   10.061 27.22739 15.45481 
1 1 1   -2  -43   18 o   54.385   8.7730   39.466   10.566   40.066   14.170   38.715   15.856   51.484   12.195   48.856   13.639 2.627632 18.29553 
1 1 1   -2  -43   19 o   51.609   9.1402   36.336   10.418   44.719   15.811   29.904   13.850   52.977   13.095   42.948   12.976 10.02942 18.43459 
1 1 1   -2  -43   20 o   37.686   13.276   24.008   14.253   24.008   14.253   0.0000   0.0000   37.686   13.276  ?   ?  0.000000 13.27561 
1 1 1   -2  -43   21 o   39.870   13.649   28.596   15.014   28.596   15.014   0.0000   0.0000   39.870   13.649  ?   ?  0.000000 13.64903 
1 1 1   -2  -42    1 o   30.485   9.7158   11.482   7.6498   21.253   11.348   3.3421   10.357   40.208   11.644   25.553   10.651 14.65414 15.78078 
1 1 1   -2  -42    2 o   37.425   12.515   17.997   12.620   17.997   12.620   0.0000   0.0000   37.425   12.515  ?   ?  0.000000 12.51531 
1 1 1   -2  -42    3 o   81.315   6.9422   79.424   12.817   80.371   18.673   78.580   17.625   79.569   10.493   79.046   9.9458 0.5227509 14.45730 
1 1 1   -2  -42    4 o   63.304   11.755   52.577   16.432   0.0000   0.0000   52.577   16.432  ?   ?    63.304   11.755 0.000000 11.75541 
1 1 1   -2  -42    5 o   77.843   10.107   76.690   17.610   0.0000   0.0000   76.690   17.610  ?   ?    77.843   10.107 0.000000 10.10664 
1 1 1   -2  -42    6 o  105.889   6.7917  134.451   16.400  113.802   23.773  153.199   22.652   93.866   11.273  111.292   8.9543 -17.42649 14.39668 
1 1 1   -2  -42    7 o   22.090   9.2634   2.0171   7.9050   15.308   11.336 -10.5645   11.029   34.736   11.861   19.629   9.2819 15.10637 15.06086 
1 1 1   -2  -42    8 o   23.551   9.5947   3.7207   8.1535  -9.1967   11.796   15.537   11.282   20.922   9.8009   34.837   11.834 -13.91522 15.36548 
1 1 1   -2  -42    9 o   35.419   10.529   16.430   9.1747   4.6454   13.206   27.425   12.756   28.302   11.927   44.818   12.124 -16.51623 17.00727 
1 1 1   -2  -42   10 o   78.097   7.3187   74.461   12.950   87.450   18.734   62.573   17.922   82.513   10.115   68.307   11.876 14.20595 15.59997 
1 1 1   -2  -42   11 o   21.584   9.9013  -5.1700   11.122  -5.1700   11.122   0.0000   0.0000   21.584   9.9013  ?   ?  0.000000 9.901301 
1 1 1   -2  -42   12 o   24.116   9.8477   4.2372   8.6134  -3.9062   12.251   12.199   12.113   23.151   10.533   31.995   12.083 -8.843262 16.02930 
1 1 1   -2  -42   13 o   56.939   8.3680   41.059   10.597   31.557   14.381   52.346   15.675   46.797   12.961   62.063   11.439 -15.26529 17.28681 
1 1 1   -2  -42   14 o   38.612   10.590   20.341   9.6531   13.277   13.761   27.185   13.544   32.954   12.770   43.327   12.771 -10.37290 18.05970 
1 1 1   -2  -42   15 o   60.540   11.151   50.258   14.905   0.0000   0.0000   50.258   14.905  ?   ?    60.540   11.151 0.000000 11.15072 
1 1 1   -2  -42   16 o   31.027   12.346   11.292   13.158   0.0000   0.0000   11.292   13.158  ?   ?    31.027   12.346 0.000000 12.34553 
1 1 1   -2  -42   17 o   45.736   9.0290   27.762   9.1306   31.432   13.009   24.198   12.818   46.291   12.119   40.252   12.544 6.039127 17.44158 
1 1 1   -2  -42   18 o   56.821   8.9694   42.693   11.296   48.293   15.949   37.057   16.002   57.042   12.539   48.373   13.771 8.669399 18.62435 
1 1 1   -2  -42   19 o   18.817   8.4264  -1.2648   7.4872   10.708   12.073  -8.7463   9.5441   29.644   11.816   17.894   8.5113 11.75025 14.56193 
1 1 1   -2  -42   20 o   39.458   9.6908   21.689   8.7010   20.684   12.502   22.633   12.117   36.699   12.457   38.430   12.226 -1.731354 17.45421 
1 1 1   -2  -42   21 o   45.849   13.540   34.653   15.214   34.653   15.214   0.0000   0.0000   45.849   13.540  ?   ?  0.000000 13.54006 
1 1 1   -2  -42   22 o   29.902   11.659   12.464   11.526   12.464   11.526   0.0000   0.0000   29.902   11.659  ?   ?  0.000000 11.65872 
1 1 1   -2  -41    1 o   68.164   11.857   59.556   17.855   59.556   17.855   0.0000   0.0000   68.164   11.857  ?   ?  0.000000 11.85670 
1 1 1   -2  -41    2 o  134.009   10.072  221.217   30.716  221.217   30.716   0.0000   0.0000  134.009   10.072  ?   ?  0.000000 10.07202 
1 1 1   -2  -41    3 f   15.654   7.4381  -8.4266   7.2502 -19.5940   10.196   2.9936   10.311   16.162   7.9411   25.495   10.627 -9.332552 13.26644 
1 1 1   -2  -41    4 o   39.953   12.464   20.610   12.653   0.0000   0.0000   20.610   12.653  ?   ?    39.953   12.464 0.000000 12.46447 
1 1 1   -2  -41    5 o   36.248   10.406   16.710   9.0996   12.196   13.083   20.940   12.665   33.552   12.582   40.182   12.460 -6.630234 17.70720 
1 1 1   -2  -41    6 o   22.425   10.016  -2.7907   10.504   0.0000   0.0000  -2.7907   10.504  ?   ?    22.425   10.016 0.000000 10.01557 
1 1 1   -2  -41    7 o   96.120   6.8232  110.196   14.937  119.114   21.656  102.104   20.630   98.012   9.7681   90.438   10.124 7.573738 14.06817 
1 1 1   -2  -41    8 o   30.281   10.397   10.868   8.7127   28.003   12.556  -5.0447   12.100   46.057   11.830   23.059   10.482 22.99865 15.80586 
1 1 1   -2  -41    9 o   44.469   9.9949   25.381   9.9403   4.5129   14.271   45.046   13.854   29.410   12.396   59.302   10.579 -29.89175 16.29656 
1 1 1   -2  -41   10 o   36.622   10.012   17.293   8.6443   25.297   11.543   7.0719   13.044   43.739   11.398   29.869   12.148 13.86975 16.65829 
1 1 1   -2  -41   11 o   50.347   9.3994   32.201   10.450   48.617   14.889   16.265   14.670   61.126   11.031   36.397   13.384 24.72928 17.34412 
1 1 1   -2  -41   12 o   52.538   13.087   38.115   15.702   38.115   15.702   0.0000   0.0000   52.538   13.087  ?   ?  0.000000 13.08666 
1 1 1   -2  -41   13 o   35.734   11.953   16.688   11.511   16.688   11.511   0.0000   0.0000   35.734   11.953  ?   ?  0.000000 11.95296 
1 1 1   -2  -41   14 o   44.690   9.3648   25.813   9.2866   32.422   12.428   17.458   13.974   49.092   11.280   36.530   13.116 12.56174 17.29964 
1 1 1   -2  -41   15 o   27.862   10.066   9.0794   8.2463   10.918   10.748   6.4486   12.858   30.546   11.414   28.755   11.916 1.791109 16.50108 
1 1 1   -2  -41   16 o   36.992   13.118   18.830   13.936   0.0000   0.0000   18.830   13.936  ?   ?    36.992   13.118 0.000000 13.11844 
1 1 1   -2  -41   17 o   28.728   11.906   7.0673   12.838   0.0000   0.0000   7.0673   12.838  ?   ?    28.728   11.906 0.000000 11.90650 
1 1 1   -2  -41   18 f   63.334   10.744   54.455   15.042   0.0000   0.0000   54.455   15.042  ?   ?    63.334   10.744 0.000000 10.74387 
1 1 1   -2  -41   19 o   41.580   9.2640   23.147   8.6043   28.640   12.372   18.001   11.974   44.412   11.908   35.473   12.188 8.938908 17.03978 
1 1 1   -2  -41   20 o   24.311   9.5961   5.9552   7.8907  -3.6735   12.339   12.618   10.264   22.681   10.414   30.772   11.214 -8.091808 15.30375 
1 1 1   -2  -41   21 o   47.027   8.8594   29.493   9.2006   12.060   13.300   45.491   12.741   30.919   12.375   57.610   10.010 -26.69116 15.91724 
1 1 1   -2  -41   22 o   47.222   13.905   36.548   16.064   36.548   16.064   0.0000   0.0000   47.222   13.905  ?   ?  0.000000 13.90458 
1 1 1   -2  -41   23 o   44.610   13.741   33.223   15.433   33.223   15.433   0.0000   0.0000   44.610   13.741  ?   ?  0.000000 13.74067 
1 1 1   -2  -41   24 o   25.224   10.662   5.7551   10.605   5.7551   10.605   0.0000   0.0000   25.224   10.662  ?   ?  0.000000 10.66187 
1 1 1   -2  -40    1 o  113.521   6.4779  151.522   16.788  147.721   24.648  154.812   22.929  110.294   9.8519  113.516   8.8817 -3.221954 13.26443 
1 1 1   -2  -40    3 o   78.044   11.407   76.039   19.806   76.039   19.806   0.0000   0.0000   78.044   11.407  ?   ?  0.000000 11.40709 
1 1 1   -2  -40    4 o   77.970   7.0544   72.171   12.473   66.438   18.371   77.073   16.989   72.843   11.373   79.520   9.5074 -6.677132 14.82348 
1 1 1   -2  -40    5 o   90.030   7.1430   96.186   14.621   76.816   20.626  115.751   20.730   78.062   11.902   97.661   9.3742 -19.59913 15.15028 
1 1 1   -2  -40    6 o  145.771   6.8359  250.839   22.780  253.511   32.907  248.380   31.566  144.187   10.018  142.992   9.6869 1.195099 13.93539 
1 1 1   -2  -40    7 o   68.403   10.940   58.678   16.578   0.0000   0.0000   58.678   16.578  ?   ?    68.403   10.940 0.000000 10.94035 
1 1 1   -2  -40    8 o   42.861   10.177   23.271   9.8490   33.190   14.187   14.044   13.684   50.466   12.362   35.353   12.939 15.11282 17.89501 
1 1 1   -2  -40    9 o   95.375   6.8949  108.112   14.973   92.727   21.541  122.496   20.828   85.838   11.215  100.227   9.1664 -14.38958 14.48424 
1 1 1   -2  -40   10 o   30.284   10.150   10.899   8.2996   14.956   10.962   5.4483   12.705   34.897   11.664   29.027   11.919 5.870419 16.67650 
1 1 1   -2  -40   11 o   69.503   11.644   62.126   17.897   62.126   17.897   0.0000   0.0000   69.503   11.644  ?   ?  0.000000 11.64419 
1 1 1   -2  -40   12 o   60.775   8.4527   45.428   11.458   40.495   16.235   50.324   16.174   54.886   13.088   62.179   11.778 -7.292976 17.60720 
1 1 1   -2  -40   13 o   42.467   13.318   24.227   14.426   24.227   14.426   0.0000   0.0000   42.467   13.318  ?   ?  0.000000 13.31780 
1 1 1   -2  -40   14 o   63.077   12.132   52.776   16.906   52.776   16.906   0.0000   0.0000   63.077   12.132  ?   ?  0.000000 12.13195 
1 1 1   -2  -40   15 o   45.296   10.133   26.665   10.258   31.577   14.488   21.727   14.526   47.887   12.907   40.128   13.427 7.758682 18.62515 
1 1 1   -2  -40   16 o   49.982   9.7629   32.242   10.785   12.075   15.219   52.589   15.286   33.642   13.312   63.366   10.917 -29.72337 17.21609 
1 1 1   -2  -40   17 o   34.383   10.207   15.516   8.6268   16.125   13.466   15.092   11.235   35.430   12.855   34.170   11.803 1.260315 17.45161 
1 1 1   -2  -40   18 o   16.263   7.7865  -9.9446   8.2670   0.0000   0.0000  -9.9446   8.2670  ?   ?    16.263   7.7865 0.000000 7.786547 
1 1 1   -2  -40   19 o   19.800   8.4172   1.2254   6.6737   4.8954   11.993  -0.4209   8.0322   27.023   11.375   20.325   8.9330 6.697828 14.46371 
1 1 1   -2  -40   20 o   25.123   9.4902   6.8869   7.4734   14.392   13.294   3.4195   9.0364   33.330   12.642   23.657   9.9111 9.673460 16.06404 
1 1 1   -2  -40   21 o   39.331   9.8604   21.098   8.8728   38.176   14.688   11.285   11.134   50.888   12.646   30.227   11.545 20.66169 17.12302 
1 1 1   -2  -40   22 o   33.493   9.4948   15.302   7.6232   18.831   11.807   12.779   9.9828   35.916   12.106   30.872   11.086 5.043901 16.41520 
1 1 1   -2  -40   23 o   28.952   12.023   8.8193   13.125   8.8193   13.125   0.0000   0.0000   28.952   12.023  ?   ?  0.000000 12.02268 
1 1 1   -2  -40   24 o   25.030   11.114   1.8766   12.740   1.8766   12.740   0.0000   0.0000   25.030   11.114  ?   ?  0.000000 11.11390 
1 1 1   -2  -40   25 o   42.071   13.819   29.956   15.405   29.956   15.405   0.0000   0.0000   42.071   13.819  ?   ?  0.000000 13.81919 
1 1 1   -2  -39    1 o   52.010   12.115   34.128   14.175   0.0000   0.0000   34.128   14.175  ?   ?    52.010   12.115 0.000000 12.11499 
1 1 1   -2  -39    2 o   50.707   8.6382   31.177   9.6817   39.226   14.430   24.587   13.057   55.990   11.624   44.188   12.391 11.80198 16.98965 
1 1 1   -2  -39    3 o   23.872   10.512  -2.1692   11.171  -2.1692   11.171   0.0000   0.0000   23.872   10.512  ?   ?  0.000000 10.51186 
1 1 1   -2  -39    4 o   61.086   11.953   46.781   16.139   46.781   16.139   0.0000   0.0000   61.086   11.953  ?   ?  0.000000 11.95312 
1 1 1   -2  -39    5 o   86.025   7.0836   87.306   13.846   81.479   21.023   91.770   18.400   81.182   11.628   87.323   9.3361 -6.141083 14.91231 
1 1 1   -2  -39    6 o   66.390   7.7102   52.567   11.517   49.524   17.016   55.140   15.644   62.640   12.289   66.945   10.542 -4.305111 16.19111 
1 1 1   -2  -39    7 o  188.134   7.1356  416.392   30.719  401.968   43.849  430.294   43.050  182.102   10.549  188.968   9.9729 -6.866699 14.51683 
1 1 1   -2  -39    8 o   66.160   11.458   54.757   16.749   0.0000   0.0000   54.757   16.749  ?   ?    66.160   11.458 0.000000 11.45773 
1 1 1   -2  -39    9 o   36.302   12.961   14.979   13.625   0.0000   0.0000   14.979   13.625  ?   ?    36.302   12.961 0.000000 12.96112 
1 1 1   -2  -39   10 o   41.786   10.617   22.070   10.189   4.3329   14.505   39.352   14.317   30.138   12.587   55.643   11.601 -25.50567 17.11702 
1 1 1   -2  -39   11 o   15.790   7.5766 -10.7909   7.9212   9.5650   11.219 -31.0237   11.185   30.922   11.639   15.008   7.5262 15.91308 13.86071 
1 1 1   -2  -39   12 o   83.999   7.2513   84.116   13.827   98.366   19.812   70.586   19.306   89.515   9.8155   74.671   11.659 14.84452 15.24045 
1 1 1   -2  -39   13 o   95.598   6.9998  108.749   15.234  104.381   21.762  112.946   21.332   91.562   10.561   95.755   9.8587 -4.193542 14.44756 
1 1 1   -2  -39   14 o   41.444   10.109   21.921   9.5169   5.7724   14.736   33.474   12.465   30.666   12.737   51.026   10.982 -20.35934 16.81769 
1 1 1   -2  -39   15 o   73.576   11.526   69.629   18.804   69.629   18.804   0.0000   0.0000   73.576   11.526  ?   ?  0.000000 11.52647 
1 1 1   -2  -39   16 o   15.003   7.0417  -5.8328   6.1398   2.1079   11.441  -9.0446   7.2763   25.803   10.997   15.380   7.3478 10.42306 13.22570 
1 1 1   -2  -39   17 o   35.767   10.264   16.560   8.8544   29.410   13.812   7.5946   11.537   46.495   12.632   29.102   11.566 17.39304 17.12769 
1 1 1   -2  -39   18 o   53.023   8.6981   35.330   10.206   39.214   15.719   32.498   13.421   53.289   12.987   48.976   12.040 4.312672 17.70933 
1 1 1   -2  -39   19 o   28.857   11.316   8.2554   10.911   0.0000   0.0000   8.2554   10.911  ?   ?    28.857   11.316 0.000000 11.31633 
1 1 1   -2  -39   20 o   30.887   10.405   12.129   8.7211   23.344   13.768   4.6128   11.271   40.677   13.042   26.560   11.094 14.11632 17.12194 
1 1 1   -2  -39   21 o   21.711   9.2289   1.7656   8.0219   10.687   12.634  -4.2597   10.383   30.948   12.165   21.012   9.6121 9.935461 15.50425 
1 1 1   -2  -39   22 o   31.694   12.564   11.705   13.578   11.705   13.578   0.0000   0.0000   31.694   12.564  ?   ?  0.000000 12.56364 
1 1 1   -2  -39   23 o   40.571   9.5528   22.230   8.7367   28.676   14.373   18.452   11.003   43.417   13.239   35.992   11.670 7.425758 17.64802 
1 1 1   -2  -39   24 o   28.318   9.8678   10.433   7.8610   8.7443   11.248   12.045   10.990   28.254   11.356   30.476   11.509 -2.222691 16.16862 
1 1 1   -2  -39   26 o   28.662   11.469   9.9091   11.421   9.9091   11.421   0.0000   0.0000   28.662   11.469  ?   ?  0.000000 11.46930 
1 1 1   -2  -38    1 o  126.292   6.6212  185.897   19.103  185.535   28.117  186.208   26.034  124.908   9.9002  125.479   9.1125 -0.5714951 13.45552 
1 1 1   -2  -38    2 f   51.505   9.0825   32.069   10.332   26.952   14.799   36.934   14.431   46.515   13.244   54.560   11.876 -8.044796 17.78863 
1 1 1   -2  -38    3 o   48.034   9.0790   27.991   9.6312   43.371   14.381   15.481   12.970   59.508   10.945   37.001   12.685 22.50728 16.75411 
1 1 1   -2  -38    4 o   75.697   10.949   69.546   18.449   69.546   18.449   0.0000   0.0000   75.697   10.949  ?   ?  0.000000 10.94929 
1 1 1   -2  -38    5 o   72.879   11.180   64.765   18.083   64.765   18.083   0.0000   0.0000   72.879   11.180  ?   ?  0.000000 11.17970 
1 1 1   -2  -38    6 o   51.801   9.1628   32.535   10.483   43.036   15.548   23.782   14.195   58.853   11.933   43.816   13.113 15.03722 17.72986 
1 1 1   -2  -38    7 f   54.347   8.9263   35.684   10.735   28.456   15.776   41.917   14.650   47.532   13.719   58.196   11.389 -10.66451 17.83040 
1 1 1   -2  -38    8 o   86.211   7.1291   87.437   13.964   82.360   20.199   92.084   19.325   82.226   10.991   87.519   9.7999 -5.293053 14.72538 
1 1 1   -2  -38    9 o   64.033   11.904   51.062   16.832   0.0000   0.0000   51.062   16.832  ?   ?    64.033   11.904 0.000000 11.90445 
1 1 1   -2  -38   10 o  144.932   9.5870  251.385   31.673   0.0000   0.0000  251.385   31.673  ?   ?   144.932   9.5870 0.000000 9.586961 
1 1 1   -2  -38   11 o  223.510   7.5738  588.624   38.751  580.179   55.379  596.726   54.242  218.538   11.090  222.086   10.685 -3.548584 15.40048 
1 1 1   -2  -38   12 o  146.873   6.8419  253.600   22.973  246.601   32.907  260.255   32.087  142.734   10.123  147.059   9.5697 -4.324768 13.93006 
1 1 1   -2  -38   13 o   67.829   8.2778   55.406   12.605   66.466   17.945   44.636   17.710   73.106   11.053   58.576   13.470 14.52969 17.42405 
1 1 1   -2  -38   14 o   57.094   9.1755   40.029   11.603   35.035   16.389   45.046   16.428   51.597   13.648   59.127   12.511 -7.530071 18.51449 
1 1 1   -2  -38   15 o   64.268   7.8142   49.792   11.276   45.629   17.059   53.022   15.028   59.112   12.948   65.181   10.407 -6.068295 16.61172 
1 1 1   -2  -38   16 o   83.912   10.803   88.194   20.299   88.194   20.299   0.0000   0.0000   83.912   10.803  ?   ?  0.000000 10.80282 
1 1 1   -2  -38   17 o   66.852   7.4267   53.905   11.190   70.450   17.797   43.088   14.390   74.706   10.697   57.865   11.253 16.84083 15.52592 
1 1 1   -2  -38   18 f   51.554   9.0016   33.235   10.252   21.082   15.936   41.815   13.390   40.326   14.050   57.122   10.616 -16.79550 17.60985 
1 1 1   -2  -38   19 o   37.432   9.7936   18.056   8.4991   18.764   12.289   17.407   11.767   37.887   12.337   36.702   12.079 1.185188 17.26507 
1 1 1   -2  -38   20 o   40.212   12.234   21.805   12.283   0.0000   0.0000   21.805   12.283  ?   ?    40.212   12.234 0.000000 12.23431 
1 1 1   -2  -38   22 o   27.652   9.8708   9.0416   7.9020   3.9714   11.490   13.592   10.885   26.351   11.116   32.697   11.594 -6.346283 16.06186 
1 1 1   -2  -38   23 o   44.099   9.4297   25.597   9.2443   43.742   13.298   8.6293   12.860   57.184   10.532   29.741   12.074 27.44283 16.02242 
1 1 1   -2  -38   24 o   30.437   10.958   11.833   9.7610   0.0000   0.0000   11.833   9.7610  ?   ?    30.437   10.958 0.000000 10.95791 
1 1 1   -2  -38   25 o   26.978   10.195   8.5172   8.6269   26.946   13.563  -4.0057   11.180   42.283   12.854   21.607   9.9176 20.67645 16.23531 
1 1 1   -2  -38   26 o   46.403   13.698   34.191   15.573   34.191   15.573   0.0000   0.0000   46.403   13.698  ?   ?  0.000000 13.69753 
1 1 1   -2  -38   27 o   44.396   13.945   32.339   15.810   32.339   15.810   0.0000   0.0000   44.396   13.945  ?   ?  0.000000 13.94483 
1 1 1   -2  -37    1 o   37.356   10.275   16.936   9.0731   3.9546   14.712   24.905   11.526   30.887   12.768   45.045   11.207 -14.15751 16.98941 
1 1 1   -2  -37    2 o  173.521   6.8481  349.742   27.188  322.314   39.840  373.648   37.194  165.055   10.585  178.462   9.1217 -13.40683 13.97304 
1 1 1   -2  -37    3 o  145.448   6.6855  245.766   22.232  212.366   31.991  276.961   30.918  133.854   10.510  153.682   8.8127 -19.82791 13.71572 
1 1 1   -2  -37    4 o  180.134   6.9214  377.126   28.528  407.063   41.725  350.845   39.094  185.876   9.8269  172.479   9.9293 13.39682 13.96992 
1 1 1   -2  -37    5 o   51.101   9.2581   31.499   10.446   37.392   15.579   26.684   14.081   54.925   12.636   46.487   12.806 8.437508 17.99021 
1 1 1   -2  -37    6 o   69.277   11.734   58.487   17.971   58.487   17.971   0.0000   0.0000   69.277   11.734  ?   ?  0.000000 11.73426 
1 1 1   -2  -37    7 o   77.291   7.3591   70.137   12.882   73.323   19.019   67.436   17.510   77.973   10.941   74.873   10.489 3.099945 15.15656 
1 1 1   -2  -37    8 o   33.603   10.815   13.148   9.4615   10.565   14.000   15.319   12.836   34.141   12.968   36.901   12.621 -2.759640 18.09574 
1 1 1   -2  -37    9 o  213.403   7.3753  531.586   36.027  515.789   51.599  546.611   50.323  208.031   10.857  214.609   10.258 -6.577911 14.93710 
1 1 1   -2  -37   10 o  222.649   7.5151  579.617   38.303  542.749   54.734  615.001   53.620  212.857   11.257  227.396   10.313 -14.53952 15.26674 
1 1 1   -2  -37   11 o  141.105   9.5788  236.699   30.801   0.0000   0.0000  236.699   30.801  ?   ?   141.105   9.5788 0.000000 9.578790 
1 1 1   -2  -37   12 o  160.183   10.021  306.550   36.613  306.550   36.613   0.0000   0.0000  160.183   10.021  ?   ?  0.000000 10.02074 
1 1 1   -2  -37   13 o   33.061   11.190   12.514   10.087   20.588   14.202   4.2946   14.329   41.086   13.253   30.331   12.576 10.75437 18.26953 
1 1 1   -2  -37   14 o   79.981   7.1450   75.579   12.963   84.942   19.475   68.130   17.369   83.509   10.397   74.659   10.433 8.849854 14.72932 
1 1 1   -2  -37   15 o   67.169   7.4651   53.750   11.301   42.591   16.126   64.520   15.842   57.772   12.537   72.766   9.7415 -14.99399 15.87673 
1 1 1   -2  -37   16 o  116.978   6.7351  161.267   17.985  156.710   26.322  165.257   24.632  113.307   10.244  117.021   9.2573 -3.713860 13.80707 
1 1 1   -2  -37   17 o   20.974   9.8963 -12.2308   12.412 -12.2308   12.412   0.0000   0.0000   20.974   9.8963  ?   ?  0.000000 9.896315 
1 1 1   -2  -37   18 o   35.332   12.305   14.852   12.222   14.852   12.222   0.0000   0.0000   35.332   12.305  ?   ?  0.000000 12.30453 
1 1 1   -2  -37   19 o   81.048   7.2477   78.726   13.324   70.969   19.968   84.952   17.889   74.110   12.176   82.912   9.5883 -8.801834 15.49807 
1 1 1   -2  -37   20 o  101.090   10.429  128.414   23.823  128.414   23.823   0.0000   0.0000  101.090   10.429  ?   ?  0.000000 10.42931 
1 1 1   -2  -37   21 o   26.304   10.806   4.5129   10.450   0.0000   0.0000   4.5129   10.450  ?   ?    26.304   10.806 0.000000 10.80600 
1 1 1   -2  -37   22 o   84.632   9.9240   90.899   18.889   0.0000   0.0000   90.899   18.889  ?   ?    84.632   9.9240 0.000000 9.923958 
1 1 1   -2  -37   23 o   23.355   9.2380   4.5939   7.3265   0.4374   13.428   6.3558   8.7425   26.265   11.547   25.967   10.145 0.2980995 15.37055 
1 1 1   -2  -37   24 o   66.876   7.9063   55.723   11.887   89.464   17.933   29.276   15.876   83.493   9.5400   44.654   13.967 38.83852 16.91390 
1 1 1   -2  -37   25 o   77.491   7.1675   74.088   12.588   78.437   19.279   70.856   16.620   75.881   11.438   73.270   10.169 2.611946 15.30460 
1 1 1   -2  -37   26 o   25.662   9.8760   7.0956   8.1901 -12.2479   13.087   19.549   10.501   20.674   9.8708   37.228   11.309 -16.55391 15.01078 
1 1 1   -2  -37   27 o   50.809   13.568   39.944   16.101   39.944   16.101   0.0000   0.0000   50.809   13.568  ?   ?  0.000000 13.56816 
1 1 1   -2  -37   28 o   46.510   13.616   34.480   15.442   34.480   15.442   0.0000   0.0000   46.510   13.616  ?   ?  0.000000 13.61620 
1 1 1   -2  -36    1 o   26.683   11.268   1.0961   11.828   0.0000   0.0000   1.0961   11.828  ?   ?    26.683   11.268 0.000000 11.26819 
1 1 1   -2  -36    2 o   52.944   9.4514   33.641   11.050   47.569   16.652   22.680   14.772   62.534   12.053   43.610   13.445 18.92344 18.05645 
1 1 1   -2  -36    3 o   97.247   6.7001  109.896   14.845   84.203   21.790  132.153   20.281   83.822   11.654  106.296   8.3908 -22.47437 14.36059 
1 1 1   -2  -36    4 o  112.648   6.5799  147.248   16.918  124.976   24.734  166.829   23.191  102.698   10.661  119.451   8.5251 -16.75324 13.65035 
1 1 1   -2  -36    5 o   95.845   6.9498  106.921   15.166  102.141   21.720  111.470   21.188   92.798   10.388   97.210   9.6342 -4.411896 14.16774 
1 1 1   -2  -36    6 o  101.533   6.7475  119.853   15.616  108.158   22.905  130.010   21.346   95.411   10.654  105.224   8.9336 -9.813507 13.90375 
1 1 1   -2  -36    7 o   69.164   11.845   58.018   18.106   58.018   18.106   0.0000   0.0000   69.164   11.845  ?   ?  0.000000 11.84544 
1 1 1   -2  -36    9 o   87.839   7.1808   90.162   14.334  104.970   20.974   77.186   19.634   94.069   9.8729   80.179   10.969 13.88959 14.75795 
1 1 1   -2  -36   10 o   72.919   7.8941   62.642   12.986   64.867   18.589   60.521   18.148   73.175   11.457   70.578   11.621 2.597351 16.31888 
1 1 1   -2  -36   11 o   56.147   9.3689   37.944   11.634   26.223   16.615   49.221   16.297   46.321   14.255   63.438   11.635 -17.11710 18.40042 
1 1 1   -2  -36   12 o   66.233   12.142   53.940   17.757   0.0000   0.0000   53.940   17.757  ?   ?    66.233   12.142 0.000000 12.14225 
1 1 1   -2  -36   13 o  114.146   9.5047  154.673   24.646  154.673   24.646   0.0000   0.0000  114.146   9.5047  ?   ?  0.000000 9.504672 
1 1 1   -2  -36   14 o   95.818   6.8533  107.497   14.954   86.011   22.275  125.127   20.177   83.840   11.926  102.801   8.6418 -18.96184 14.72748 
1 1 1   -2  -36   15 o   22.221   9.1926   1.8939   7.6329   8.1662   14.062  -0.7259   9.0883   32.428   12.807   22.280   9.6515 10.14758 16.03669 
1 1 1   -2  -36   16 o   71.765   7.7763   61.206   12.589   61.033   19.226   61.336   16.656   69.825   12.469   70.811   10.585 -0.9858093 16.35587 
1 1 1   -2  -36   17 o   21.571   9.1641   0.6252   7.9018   3.9869   11.264  -2.6323   11.088   27.365   11.228   23.493   10.403 3.871559 15.30651 
1 1 1   -2  -36   18 o   50.016   13.948   32.694   16.592   32.694   16.592   0.0000   0.0000   50.016   13.948  ?   ?  0.000000 13.94756 
1 1 1   -2  -36   20 o   28.451   10.492   8.3876   9.0249   9.1004   14.317   7.9176   11.626   32.455   12.889   29.903   11.695 2.551821 17.40396 
1 1 1   -2  -36   21 o   91.982   6.8193  100.771   14.277  112.224   21.813   92.188   18.884   94.991   10.175   86.318   9.7114 8.672310 14.06594 
1 1 1   -2  -36   22 o   31.002   11.673   10.232   11.287   0.0000   0.0000   10.232   11.287  ?   ?    31.002   11.673 0.000000 11.67331 
1 1 1   -2  -36   23 o   30.968   11.693   10.402   11.342   0.0000   0.0000   10.402   11.342  ?   ?    30.968   11.693 0.000000 11.69264 
1 1 1   -2  -36   24 o   19.749   8.8289  -2.1827   8.1835   24.763   12.906 -20.2994   10.583   42.537   12.447   16.277   8.0156 26.25984 14.80447 
1 1 1   -2  -36   25 o   62.057   8.3083   48.199   11.523   48.821   17.340   47.706   15.420   58.954   13.164   59.390   11.742 -0.4361534 17.63974 
1 1 1   -2  -36   26 o   37.288   10.572   18.814   9.4497   18.258   14.584   19.216   12.406   36.627   13.365   37.225   12.408 -0.5984344 18.23670 
1 1 1   -2  -36   27 o   28.760   9.8288   10.534   7.7848   4.9600   13.497   13.312   9.5296   27.865   11.912   31.732   10.874 -3.866676 16.12860 
1 1 1   -2  -36   28 o   49.706   13.850   38.355   16.368   38.355   16.368   0.0000   0.0000   49.706   13.850  ?   ?  0.000000 13.85025 
1 1 1   -2  -36   29 o   27.931   11.309   8.3454   11.247   8.3454   11.247   0.0000   0.0000   27.931   11.309  ?   ?  0.000000 11.30936 
1 1 1   -2  -35    1 o  107.817   8.8702  135.916   21.730   0.0000   0.0000  135.916   21.730  ?   ?   107.817   8.8702 0.000000 8.870218 
1 1 1   -2  -35    2 o  303.955   12.226  1088.10   85.017   0.0000   0.0000  1088.10   85.017  ?   ?   303.955   12.226 0.000000 12.22600 
1 1 1   -2  -35    3 o  106.886   6.7279  132.505   16.402  119.238   23.566  144.969   22.842  100.542   10.373  111.314   9.0287 -10.77241 13.75205 
1 1 1   -2  -35    4 o  143.584   6.5726  238.630   21.577  238.581   31.363  238.673   29.731  142.777   9.6385  142.958   9.1197 -0.1814117 13.26912 
1 1 1   -2  -35    5 o   79.259   7.1580   73.257   12.866   78.734   19.024   68.641   17.465   81.447   10.428   76.000   10.289 5.446960 14.64903 
1 1 1   -2  -35    6 o   58.206   8.5242   40.162   11.037   32.125   16.302   46.963   14.997   51.147   13.650   62.472   10.866 -11.32500 17.44668 
1 1 1   -2  -35    7 o  156.829   6.7170  284.900   24.093  267.753   34.849  300.600   33.347  151.020   10.124  160.407   9.1058 -9.386459 13.61692 
1 1 1   -2  -35    8 o  141.790   9.7806  235.904   31.597  235.904   31.597   0.0000   0.0000  141.790   9.7806  ?   ?  0.000000 9.780582 
1 1 1   -2  -35    9 o  242.683   11.194  693.948   62.110  693.948   62.110   0.0000   0.0000  242.683   11.194  ?   ?  0.000000 11.19424 
1 1 1   -2  -35   10 o  201.208   7.1866  469.776   33.096  454.011   47.502  484.647   46.136  196.402   10.589  203.255   9.9316 -6.852386 14.51803 
1 1 1   -2  -35   11 o  103.936   7.0964  125.792   16.807  122.031   23.471  129.751   24.078  101.513   10.225  104.726   10.156 -3.212753 14.41199 
1 1 1   -2  -35   12 o   77.508   7.4165   70.379   13.017   77.370   19.451   64.709   17.519   80.371   10.832   73.421   10.725 6.950478 15.24350 
1 1 1   -2  -35   13 o   63.218   10.314   48.185   14.433   0.0000   0.0000   48.185   14.433  ?   ?    63.218   10.314 0.000000 10.31433 
1 1 1   -2  -35   14 o   78.261   10.405   73.473   18.205   0.0000   0.0000   73.473   18.205  ?   ?    78.261   10.405 0.000000 10.40474 
1 1 1   -2  -35   15 o   86.431   6.7666   87.324   13.300   91.544   18.345   82.647   19.312   87.786   9.2549   82.989   10.377 4.796692 13.90449 
1 1 1   -2  -35   16 o   81.830   6.8068   78.452   12.653   78.121   18.419   78.747   17.413   80.597   10.197   81.157   9.5413 -0.5592194 13.96464 
1 1 1   -2  -35   17 o  148.393   6.7905  257.230   23.039  251.051   33.215  262.958   31.984  144.990   10.055  148.760   9.4272 -3.770966 13.78339 
1 1 1   -2  -35   18 o  103.752   9.6445  129.120   22.676  129.120   22.676   0.0000   0.0000  103.752   9.6445  ?   ?  0.000000 9.644501 
1 1 1   -2  -35   19 o   47.391   9.5820   27.709   10.052   14.398   16.342   35.810   12.748   37.398   14.054   53.629   10.744 -16.23140 17.69038 
1 1 1   -2  -35   20 o  117.847   10.129  168.902   27.099  168.902   27.099   0.0000   0.0000  117.847   10.129  ?   ?  0.000000 10.12894 
1 1 1   -2  -35   21 o   74.962   7.7938   67.382   13.198   70.556   19.429   64.663   17.984   74.767   11.721   71.743   11.309 3.023956 16.28703 
1 1 1   -2  -35   22 o   57.684   8.3264   40.593   10.692   45.282   14.955   35.690   15.294   59.560   11.367   52.048   12.887 7.512630 17.18364 
1 1 1   -2  -35   23 o   72.983   7.2897   64.051   12.033   67.316   16.983   60.758   17.052   73.143   10.423   68.996   11.162 4.146835 15.27201 
1 1 1   -2  -35   24 o   44.781   11.657   26.534   12.081   0.0000   0.0000   26.534   12.081  ?   ?    44.781   11.657 0.000000 11.65678 
1 1 1   -2  -35   25 o   68.579   7.9260   57.737   12.232   61.716   18.224   54.474   16.501   68.136   12.111   64.273   11.627 3.863167 16.78867 
1 1 1   -2  -35   26 o  126.891   6.8224  194.149   19.773  204.149   28.610  185.006   27.357  126.717   9.9281  120.531   9.9906 6.186340 14.08476 
1 1 1   -2  -35   27 o   40.359   9.8172   21.548   8.9946   35.869   15.010   13.525   11.235   50.175   12.959   32.687   11.758 17.48729 17.49821 
1 1 1   -2  -35   28 o   32.584   10.575   14.142   9.0350   13.458   13.995   14.631   11.831   33.106   12.864   33.356   12.057 -0.2494583 17.63094 
1 1 1   -2  -35   29 o   32.755   10.158   14.567   8.4180   12.271   12.176   16.670   11.651   31.337   12.047   34.540   12.015 -3.202848 17.01394 
1 1 1   -2  -35   30 o   31.521   12.526   12.467   13.529   12.467   13.529   0.0000   0.0000   31.521   12.526  ?   ?  0.000000 12.52594 
1 1 1   -2  -35   31 o   19.249   9.2318 -11.7007   11.731 -11.7007   11.731   0.0000   0.0000   19.249   9.2318  ?   ?  0.000000 9.231816 
1 1 1   -2  -34    1 o  210.987   7.2059  514.711   34.802  487.823   50.130  539.726   48.353  204.313   10.741  215.266   9.8242 -10.95325 14.55591 
1 1 1   -2  -34    2 o  168.563   9.2651  330.772   35.665   0.0000   0.0000  330.772   35.665  ?   ?   168.563   9.2651 0.000000 9.265146 
1 1 1   -2  -34    3 o  205.211   9.9116  490.896   46.490   0.0000   0.0000  490.896   46.490  ?   ?   205.211   9.9116 0.000000 9.911612 
1 1 1   -2  -34    4 o   71.058   7.3751   58.966   11.839   48.725   17.417   67.761   16.142   63.424   12.424   75.801   9.4970 -12.37742 15.63799 
1 1 1   -2  -34    5 o   72.930   7.3181   62.075   12.070   44.440   17.745   77.257   16.465   60.339   13.197   81.108   9.0071 -20.76902 15.97771 
1 1 1   -2  -34    6 o  143.731   6.5942  238.930   21.670  221.007   31.382  255.263   29.959  137.408   10.032  148.048   8.8678 -10.64006 13.38935 
1 1 1   -2  -34    7 o  281.845   8.3074  921.660   53.617  912.482   76.746  930.411   74.938  278.591   12.045  281.555   11.635 -2.963501 16.74721 
1 1 1   -2  -34    8 o  183.641   6.9449  390.282   29.184  398.172   42.073  382.965   40.516  184.559   9.9814  181.054   9.7981 3.504440 13.98686 
1 1 1   -2  -34    9 o   51.636   13.513   32.697   16.177   32.697   16.177   0.0000   0.0000   51.636   13.513  ?   ?  0.000000 13.51251 
1 1 1   -2  -34   10 o   60.886   12.722   45.288   17.185   45.288   17.185   0.0000   0.0000   60.886   12.722  ?   ?  0.000000 12.72241 
1 1 1   -2  -34   11 o  134.243   6.4711  208.726   19.856  264.147   30.038  165.718   26.461  150.440   8.7477  118.746   9.8080 31.69402 13.14224 
1 1 1   -2  -34   12 o   67.304   7.0397   53.002   10.701   57.293   18.321   50.780   13.184   68.760   12.062   65.430   9.0300 3.329758 15.06783 
1 1 1   -2  -34   13 o  112.968   9.3833  150.004   24.081   0.0000   0.0000  150.004   24.081  ?   ?   112.968   9.3833 0.000000 9.383320 
1 1 1   -2  -34   14 o   74.256   10.735   66.072   17.744   0.0000   0.0000   66.072   17.744  ?   ?    74.256   10.735 0.000000 10.73492 
1 1 1   -2  -34   15 o   47.189   13.095   27.420   14.664   0.0000   0.0000   27.420   14.664  ?   ?    47.189   13.095 0.000000 13.09485 
1 1 1   -2  -34   16 o  117.614   6.5643  160.883   17.629  138.012   24.448  185.654   25.443  107.857   10.002  125.638   8.8912 -17.78128 13.38234 
1 1 1   -2  -34   17 o  166.610   9.9567  328.534   37.856  328.534   37.856   0.0000   0.0000  166.610   9.9567  ?   ?  0.000000 9.956681 
1 1 1   -2  -34   18 o  156.039   6.8313  283.861   24.377  296.243   34.972  272.159   33.998  158.081   9.6969  151.417   9.8480 6.663315 13.82069 
1 1 1   -2  -34   19 o  149.337   6.8199  260.516   23.286  236.392   33.364  283.429   32.516  140.479   10.435  154.599   9.2164 -14.12091 13.92206 
1 1 1   -2  -34   20 o   86.395   11.135   91.210   21.542   91.210   21.542   0.0000   0.0000   86.395   11.135  ?   ?  0.000000 11.13526 
1 1 1   -2  -34   21 o   71.645   11.114   63.485   17.662   63.485   17.662   0.0000   0.0000   71.645   11.114  ?   ?  0.000000 11.11359 
1 1 1   -2  -34   22 o   80.760   7.2883   77.503   13.348   65.544   18.628   90.124   19.137   72.269   11.639   85.918   9.8966 -13.64907 15.27782 
1 1 1   -2  -34   23 o   70.669   7.1929   59.625   11.491   47.435   16.750   70.462   15.793   60.587   12.475   75.940   9.2631 -15.35257 15.53824 
1 1 1   -2  -34   24 o   65.190   7.7588   51.381   11.368   44.300   15.768   59.044   16.404   58.348   12.183   68.385   10.824 -10.03677 16.29609 
1 1 1   -2  -34   25 o   79.590   10.467   79.921   18.634   0.0000   0.0000   79.921   18.634  ?   ?    79.590   10.467 0.000000 10.46651 
1 1 1   -2  -34   26 o   54.047   8.8013   36.532   10.530   48.917   16.611   28.211   13.615   60.490   12.395   45.613   12.603 14.87699 17.67690 
1 1 1   -2  -34   27 o   21.358   8.9567   1.8778   7.3911   1.3045   13.187   2.1403   8.9246   26.609   11.576   23.187   9.7898 3.421968 15.16028 
1 1 1   -2  -34   28 o   33.493   10.679   14.704   9.2411   14.543   14.100   14.825   12.235   34.402   13.026   34.080   12.268 0.3216934 17.89425 
1 1 1   -2  -34   29 o   27.367   9.8577   8.9046   7.9006   21.438   11.295  -3.1027   11.055   39.212   11.688   22.206   10.064 17.00579 15.42440 
1 1 1   -2  -34   30 o   20.489   8.9243   0.3888   7.8587   3.1769   12.677  -1.3516   10.016   26.314   11.399   21.801   9.7555 4.512812 15.00340 
1 1 1   -2  -34   31 o   38.589   12.413   22.091   12.464   22.091   12.464   0.0000   0.0000   38.589   12.413  ?   ?  0.000000 12.41253 
1 1 1   -2  -34   32 o   27.983   11.818   7.0013   13.010   7.0013   13.010   0.0000   0.0000   27.983   11.818  ?   ?  0.000000 11.81766 
1 1 1   -2  -33    1 o  103.703   6.4063  124.381   15.156   95.306   22.276  149.437   20.679   89.842   11.048  113.441   8.0031 -23.59869 13.64241 
1 1 1   -2  -33    2 o  131.354   6.4194  199.291   19.271  186.445   28.152  210.619   26.437  126.389   9.7925  134.641   8.6103 -8.251587 13.03958 
1 1 1   -2  -33    3 o   78.426   6.9518   71.494   12.369   48.173   18.124   91.825   16.923   63.034   12.975   88.704   8.4229 -25.66991 15.46952 
1 1 1   -2  -33    4 o  194.381   9.8289  439.767   43.656   0.0000   0.0000  439.767   43.656  ?   ?   194.381   9.8289 0.000000 9.828886 
1 1 1   -2  -33    5 f  181.488   6.9148  380.548   28.717  343.987   41.205  415.075   40.043  171.634   10.523  188.970   9.2717 -17.33569 14.02493 
1 1 1   -2  -33    6 o  304.495   8.6830  1074.78   60.549  1029.69   86.550  1118.00   84.737  296.106   12.780  309.007   11.985 -12.90149 17.52069 
1 1 1   -2  -33    7 o  145.405   6.6126  244.354   21.984  224.626   31.784  262.449   30.441  138.637   10.069  150.218   8.8792 -11.58049 13.42507 
1 1 1   -2  -33    8 o   98.889   6.8078  113.377   15.339  114.161   22.357  112.680   21.084   98.585   10.032   98.060   9.4979 0.5251999 13.81496 
1 1 1   -2  -33    9 o  169.450   6.8319  331.997   26.484  276.392   38.057  384.213   36.879  153.534   10.883  181.782   8.8766 -28.24785 14.04418 
1 1 1   -2  -33   10 o   80.887   6.6012   76.006   12.134   89.536   19.796   67.863   15.357   87.122   10.099   75.947   8.9952 11.17459 13.52391 
1 1 1   -2  -33   11 o  132.025   9.3797  203.693   28.204  203.693   28.204   0.0000   0.0000  132.025   9.3797  ?   ?  0.000000 9.379653 
1 1 1   -2  -33   12 o  209.415   7.0675  507.634   33.880  504.061   48.532  511.030   47.319  207.570   10.231  209.139   9.8977 -1.568192 14.23490 
1 1 1   -2  -33   13 o   33.358   8.6366   13.412   6.6558   15.138   10.969   12.406   8.3734   36.259   11.642   32.638   10.133 3.620823 15.43443 
1 1 1   -2  -33   14 o   11.965   5.9340 -14.7273   6.1784 -20.0011   7.5851  -4.3288   10.651   12.780   6.3767   22.504   10.066 -9.724442 11.91561 
1 1 1   -2  -33   15 o  134.082   9.3869  210.839   28.671   0.0000   0.0000  210.839   28.671  ?   ?   134.082   9.3869 0.000000 9.386932 
1 1 1   -2  -33   17 o   55.645   8.4906   36.880   10.488   19.374   13.956   59.600   15.899   40.679   13.139   70.591   10.113 -29.91242 16.58016 
1 1 1   -2  -33   18 o   46.158   13.250   26.228   14.755   0.0000   0.0000   26.228   14.755  ?   ?    46.158   13.250 0.000000 13.25039 
1 1 1   -2  -33   19 o  104.351   6.7121  126.971   15.971  119.483   22.183  135.031   23.015  100.262   9.7752  106.738   9.5049 -6.476120 13.63439 
1 1 1   -2  -33   20 o   38.452   10.702   18.125   9.7789   6.2115   13.321   32.047   14.400   30.807   12.366   50.624   12.487 -19.81764 17.57444 
1 1 1   -2  -33   21 o  173.167   6.9782  350.579   27.645  352.600   39.516  348.643   38.689  171.862   10.074  171.001   9.9120 0.8615723 14.13271 
1 1 1   -2  -33   22 f  197.342   10.548  469.104   47.546  469.104   47.546   0.0000   0.0000  197.342   10.548  ?   ?  0.000000 10.54805 
1 1 1   -2  -33   23 o   52.073   9.6703   33.445   11.119   9.2998   16.609   53.053   14.968   34.463   13.817   65.645   10.284 -31.18190 17.22416 
1 1 1   -2  -33   24 o   34.121   10.695   14.276   9.3047   3.6887   12.738   26.391   13.625   28.302   11.806   45.177   12.654 -16.87489 17.30617 
1 1 1   -2  -33   25 o   27.163   9.8271   7.8370   7.8620   11.633   11.883   4.8816   10.485   32.716   12.043   26.942   10.916 5.773487 16.25388 
1 1 1   -2  -33   26 o   66.761   10.453   56.275   15.474   0.0000   0.0000   56.275   15.474  ?   ?    66.761   10.453 0.000000 10.45335 
1 1 1   -2  -33   27 o   37.807   10.939   18.591   10.019   32.449   14.900   7.1543   13.536   48.844   13.056   30.295   12.355 18.54901 17.97486 
1 1 1   -2  -33   28 o   27.644   10.146   8.4275   8.4239  -1.7315   11.619   19.686   12.231   23.811   10.590   38.433   12.289 -14.62193 16.22301 
1 1 1   -2  -33   29 o   67.783   7.9798   56.966   12.162   68.909   17.823   46.559   16.638   72.253   11.116   57.842   12.879 14.41066 17.01270 
1 1 1   -2  -33   30 o   19.172   9.1860 -12.9067   11.552 -12.9067   11.552   0.0000   0.0000   19.172   9.1860  ?   ?  0.000000 9.185980 
1 1 1   -2  -33   31 f   34.195   10.167   15.847   8.5550   33.942   14.345   5.8593   10.658   48.143   12.784   26.478   10.899 21.66452 16.79962 
1 1 1   -2  -33   32 o   35.360   13.092   17.906   14.079   17.906   14.079   0.0000   0.0000   35.360   13.092  ?   ?  0.000000 13.09249 
1 1 1   -2  -33   33 o   31.874   12.702   13.045   13.948   13.045   13.948   0.0000   0.0000   31.874   12.702  ?   ?  0.000000 12.70152 
1 1 1   -2  -32    1 o  143.969   6.4711  239.187   21.303  244.841   30.757  233.973   29.534  145.153   9.2918  141.917   9.1263 3.236679 13.02410 
1 1 1   -2  -32    2 o  238.802   7.5603  658.596   41.336  611.717   59.484  702.376   57.484  229.050   11.364  245.864   10.221 -16.81410 15.28424 
1 1 1   -2  -32    3 o  218.240   7.2706  549.896   36.324  512.714   52.334  584.459   50.458  209.769   10.920  224.339   9.8353 -14.56931 14.69656 
1 1 1   -2  -32    4 o   22.551   9.3338   1.5806   7.8746  -5.6104   11.824   7.3116   10.556   23.430   10.533   29.665   11.262 -6.234833 15.42012 
1 1 1   -2  -32    5 o  143.476   9.0531  239.216   29.625   0.0000   0.0000  239.216   29.625  ?   ?   143.476   9.0531 0.000000 9.053131 
1 1 1   -2  -32    6 f   76.335   9.9413   68.703   16.984   0.0000   0.0000   68.703   16.984  ?   ?    76.335   9.9413 0.000000 9.941308 
1 1 1   -2  -32    7 o  119.522   6.5214  165.116   17.801  170.186   25.827  160.528   24.569  120.817   9.3988  117.359   9.2056 3.457809 13.15595 
1 1 1   -2  -32    8 o  216.294   7.2713  540.583   36.003  490.802   51.367  588.652   50.477  205.025   10.969  224.986   9.8102 -19.96159 14.71594 
1 1 1   -2  -32    9 o   67.553   6.6598   53.124   10.179   65.119   17.402   46.885   12.551   74.109   10.540   63.008   8.9396 11.10063 13.82065 
1 1 1   -2  -32   10 o  111.564   6.2939  143.908   16.032  151.043   24.624  138.658   21.121  113.684   9.5365  109.110   8.5112 4.573875 12.78224 
1 1 1   -2  -32   11 o  168.058   6.5285  326.230   25.104  352.193   36.358  302.574   34.705  173.999   9.1470  161.164   9.4347 12.83450 13.14081 
1 1 1   -2  -32   12 o   85.518   9.2874   85.879   17.915   85.879   17.915   0.0000   0.0000   85.518   9.2874  ?   ?  0.000000 9.287357 
1 1 1   -2  -32   13 o   78.182   9.5628   72.095   16.783   72.095   16.783   0.0000   0.0000   78.182   9.5628  ?   ?  0.000000 9.562841 
1 1 1   -2  -32   14 o   44.849   6.9312   23.774   6.8967   23.350   10.623   24.082   9.0675   43.858   10.669   44.732   9.1511 -0.8747787 14.05622 
1 1 1   -2  -32   15 o  166.231   9.5432  322.933   36.214  322.933   36.214   0.0000   0.0000  166.231   9.5432  ?   ?  0.000000 9.543176 
1 1 1   -2  -32   16 o  177.414   6.8456  364.573   27.790  343.837   39.155  385.621   39.448  171.271   10.016  181.605   9.5085 -10.33456 13.81077 
1 1 1   -2  -32   17 o  114.332   9.4650  153.600   24.586   0.0000   0.0000  153.600   24.586  ?   ?   114.332   9.4650 0.000000 9.464993 
1 1 1   -2  -32   18 o   41.239   9.3145   20.630   8.5971   18.839   12.003   22.516   12.319   39.740   12.095   43.003   12.028 -3.263145 17.05760 
1 1 1   -2  -32   19 o   78.542   7.0874   72.121   12.624   38.965   16.601  117.587   19.440   56.089   13.142  100.062   8.5566 -43.97244 15.68199 
1 1 1   -2  -32   20 o  147.053   6.7444  251.438   22.676  258.392   32.320  244.696   31.822  148.022   9.5760  143.978   9.6978 4.043442 13.62888 
1 1 1   -2  -32   21 o  128.274   6.6574  191.632   19.510  221.199   28.493  165.533   26.770  136.914   9.1301  118.016   9.9884 18.89870 13.53247 
1 1 1   -2  -32   22 o  114.241   6.8723  152.568   17.915  159.447   25.856  146.216   24.844  115.635   9.8475  110.680   9.8961 4.954926 13.96083 
1 1 1   -2  -32   23 o  149.396   9.9854  267.113   34.002  267.113   34.002   0.0000   0.0000  149.396   9.9854  ?   ?  0.000000 9.985396 
1 1 1   -2  -32   24 o   46.294   12.907   27.329   14.210   27.329   14.210   0.0000   0.0000   46.294   12.907  ?   ?  0.000000 12.90691 
1 1 1   -2  -32   25 o   53.761   8.9768   35.391   10.674   19.971   14.670   52.740   15.559   40.273   13.494   65.073   10.809 -24.80032 17.28934 
1 1 1   -2  -32   26 o   77.201   7.6646   71.441   13.386   73.158   19.569   69.930   18.350   76.110   11.580   74.685   11.051 1.425453 16.00722 
1 1 1   -2  -32   27 o   73.208   10.981   67.840   17.861   0.0000   0.0000   67.840   17.861  ?   ?    73.208   10.981 0.000000 10.98093 
1 1 1   -2  -32   28 f   64.090   11.642   53.443   16.475   0.0000   0.0000   53.443   16.475  ?   ?    64.090   11.642 0.000000 11.64235 
1 1 1   -2  -32   29 o   60.848   8.5674   46.059   11.620   44.854   17.142   47.084   15.806   57.036   13.348   59.416   12.018 -2.380379 17.96100 
1 1 1   -2  -32   30 o   46.462   8.8446   27.507   9.0765   30.187   13.422   25.249   12.321   46.756   12.343   42.915   12.038 3.840935 17.24149 
1 1 1   -2  -32   31 o   22.309   9.1606   3.2607   7.5056   6.2297   12.995   1.7745   9.1942   28.590   11.925   22.970   9.8256 5.619925 15.45130 
1 1 1   -2  -32   32 o   49.162   9.4300   31.864   10.241   39.292   15.545   26.166   13.613   51.731   13.097   42.234   12.886 9.496479 18.37343 
1 1 1   -2  -32   33 o   35.421   13.138   17.879   14.188   17.879   14.188   0.0000   0.0000   35.421   13.138  ?   ?  0.000000 13.13771 
1 1 1   -2  -32   34 o   45.299   13.794   32.578   15.611   32.578   15.611   0.0000   0.0000   45.299   13.794  ?   ?  0.000000 13.79431 
1 1 1   -2  -31    1 o  225.696   10.610  591.659   54.740  591.659   54.740   0.0000   0.0000  225.696   10.610  ?   ?  0.000000 10.60955 
1 1 1   -2  -31    2 o  267.927   11.595  835.409   71.050  835.409   71.050   0.0000   0.0000  267.927   11.595  ?   ?  0.000000 11.59526 
1 1 1   -2  -31    3 o  254.169   7.7822  745.735   45.291  722.335   65.049  767.753   63.099  249.134   11.420  257.087   10.730 -7.953278 15.66990 
1 1 1   -2  -31    4 o  234.097   7.4968  632.446   40.180  592.855   57.749  669.597   55.941  225.695   11.196  240.200   10.182 -14.50441 15.13399 
1 1 1   -2  -31    5 o  227.296   7.4158  596.257   38.589  534.804   55.462  653.923   53.726  214.263   11.332  237.423   9.8927 -23.16020 15.04243 
1 1 1   -2  -31    6 f  240.002   10.628  669.608   58.328   0.0000   0.0000  669.608   58.328  ?   ?   240.002   10.628 0.000000 10.62776 
1 1 1   -2  -31    7 o  106.686   8.2020  132.200   19.906   0.0000   0.0000  132.200   19.906  ?   ?   106.686   8.2020 0.000000 8.201987 
1 1 1   -2  -31    8 o  102.751   6.2724  122.013   14.704  147.878   22.772  103.516   19.257  112.729   8.8834   94.168   9.0311 18.56167 12.66790 
1 1 1   -2  -31    9 o  180.235   6.6718  374.849   27.519  404.059   39.980  348.551   37.935  186.539   9.3793  173.166   9.5936 13.37277 13.41672 
1 1 1   -2  -31   10 o  166.467   6.4725  319.771   24.653  354.524   35.797  288.417   34.001  174.769   8.9647  157.473   9.4623 17.29662 13.03466 
1 1 1   -2  -31   11 o   91.617   6.1001   97.099   12.739  119.929   19.006   78.477   17.165  101.516   8.2377   81.771   9.3233 19.74483 12.44121 
1 1 1   -2  -31   12 f  177.850   6.6038  365.210   26.878  397.948   38.618  334.452   37.432  185.060   9.1310  169.472   9.6750 15.58766 13.30342 
1 1 1   -2  -31   13 o  101.833   9.0595  121.163   20.928  121.163   20.928   0.0000   0.0000  101.833   9.0595  ?   ?  0.000000 9.059479 
1 1 1   -2  -31   14 o  187.543   9.8260  410.009   42.098  410.009   42.098   0.0000   0.0000  187.543   9.8260  ?   ?  0.000000 9.826011 
1 1 1   -2  -31   15 o  142.614   6.2338  234.986   20.331  248.230   29.308  222.700   28.227  146.024   8.7960  138.244   8.9551 7.779816 12.55240 
1 1 1   -2  -31   16 f  151.238   9.1992  266.817   31.743   0.0000   0.0000  266.817   31.743  ?   ?   151.238   9.1992 0.000000 9.199236 
1 1 1   -2  -31   17 o  194.228   7.0402  436.797   31.295  357.591   44.096  517.175   44.422  174.391   11.088  210.625   9.2223 -36.23413 14.42169 
1 1 1   -2  -31   18 o  152.428   9.5395  271.999   33.167   0.0000   0.0000  271.999   33.167  ?   ?   152.428   9.5395 0.000000 9.539465 
1 1 1   -2  -31   19 o  164.399   6.7362  313.243   25.333  285.853   35.516  341.614   36.146  156.001   9.9836  170.871   9.2623 -14.87027 13.61842 
1 1 1   -2  -31   20 o   71.867   7.3751   60.526   11.978   53.177   16.044   69.779   18.004   66.433   10.914   76.410   10.561 -9.976227 15.18665 
1 1 1   -2  -31   21 o   88.726   7.2001   91.983   14.519   90.554   20.771   93.348   20.304   87.071   10.626   88.562   10.186 -1.491257 14.71948 
1 1 1   -2  -31   22 o   73.186   7.9197   63.173   13.076   62.015   18.759   64.266   18.236   71.291   11.897   72.810   11.291 -1.518280 16.40207 
1 1 1   -2  -31   23 o   80.227   7.0640   75.515   12.859   65.637   18.700   84.378   17.712   73.355   11.498   84.148   9.3389 -10.79365 14.81250 
1 1 1   -2  -31   24 f  125.725   9.5430  188.347   27.299  188.347   27.299   0.0000   0.0000  125.725   9.5430  ?   ?  0.000000 9.543029 
1 1 1   -2  -31   25 o   51.366   14.020   33.980   16.967   33.980   16.967   0.0000   0.0000   51.366   14.020  ?   ?  0.000000 14.01977 
1 1 1   -2  -31   26 o   80.325   7.5585   76.771   13.755   70.168   20.019   82.675   18.930   74.693   12.105   82.160   10.275 -7.467476 15.87804 
1 1 1   -2  -31   27 o   29.053   10.406   9.1603   8.7898   11.111   12.011   6.9110   12.897   32.521   12.083   30.278   12.163 2.243074 17.14495 
1 1 1   -2  -31   28 o   78.697   10.767   77.780   18.915   0.0000   0.0000   77.780   18.915  ?   ?    78.697   10.767 0.000000 10.76674 
1 1 1   -2  -31   29 o   86.213   10.335   93.459   20.019   0.0000   0.0000   93.459   20.019  ?   ?    86.213   10.335 0.000000 10.33466 
1 1 1   -2  -31   30 o  106.272   6.7788  135.425   16.429  132.020   24.171  138.348   22.397  101.877   10.500  105.351   9.3713 -3.474625 14.07374 
1 1 1   -2  -31   31 o   22.090   9.2951   2.0151   8.0020  -6.9831   10.876   12.636   11.816   20.667   9.5904   32.520   12.002 -11.85318 15.36342 
1 1 1   -2  -31   32 o   34.727   10.692   16.108   9.3463   11.994   13.901   19.502   12.626   32.504   12.765   37.592   12.517 -5.087833 17.87823 
1 1 1   -2  -31   33 o   52.526   8.5724   35.470   9.9667   39.246   15.814   32.982   12.837   51.569   13.293   48.429   11.696 3.140293 17.70556 
1 1 1   -2  -31   34 o   34.337   12.238   16.493   12.142   16.493   12.142   0.0000   0.0000   34.337   12.238  ?   ?  0.000000 12.23810 
1 1 1   -2  -31   35 o   26.839   11.472   5.1188   12.516   5.1188   12.516   0.0000   0.0000   26.839   11.472  ?   ?  0.000000 11.47187 
1 1 1   -2  -30    1 o  190.416   6.8211  417.753   29.727  437.979   43.041  399.302   41.107  194.475   9.6847  185.667   9.6916 8.808380 13.70107 
1 1 1   -2  -30    2 o  312.512   12.597  1136.28   90.063  1136.28   90.063   0.0000   0.0000  312.512   12.597  ?   ?  0.000000 12.59715 
1 1 1   -2  -30    3 o   89.578   9.7476   93.794   19.695   93.794   19.695   0.0000   0.0000   89.578   9.7476  ?   ?  0.000000 9.747607 
1 1 1   -2  -30    4 o  208.385   7.1314  500.545   34.018  463.167   48.968  535.409   47.292  199.728   10.734  215.044   9.6175 -15.31534 14.41250 
1 1 1   -2  -30    5 o  124.870   6.4309  179.862   18.347  174.891   26.669  184.329   25.280  122.656   9.5601  126.072   8.8021 -3.416046 12.99509 
1 1 1   -2  -30    6 o  158.993   6.4503  291.342   23.461  323.317   34.656  264.290   31.877  167.070   9.0828  150.971   9.2549 16.09911 12.96728 
1 1 1   -2  -30    7 o  169.724   9.0308  333.685   35.011   0.0000   0.0000  333.685   35.011  ?   ?   169.724   9.0308 0.000000 9.030836 
1 1 1   -2  -30    8 o  323.109   12.597  1217.31   93.129   0.0000   0.0000  1217.31   93.129  ?   ?   323.109   12.597 0.000000 12.59707 
1 1 1   -2  -30    9 o  192.072   6.7926  425.418   29.862  437.532   43.029  414.162   41.475  194.191   9.6963  188.942   9.6070 5.249130 13.64965 
1 1 1   -2  -30   10 o  141.115   6.2357  229.667   20.123  249.327   29.269  212.046   27.710  146.617   8.7480  135.123   8.9969 11.49451 12.54876 
1 1 1   -2  -30   11 o   50.819   6.9013   30.300   7.8325   29.341   12.139   30.984   10.252   49.305   11.018   51.003   9.1022 -1.698399 14.29119 
1 1 1   -2  -30   12 o  118.447   6.0946  161.952   16.493  170.057   24.092  154.802   22.626  120.940   8.7488  115.385   8.6162 5.555130 12.27923 
1 1 1   -2  -30   13 o   91.014   9.1417   96.885   18.816   96.885   18.816   0.0000   0.0000   91.014   9.1417  ?   ?  0.000000 9.141691 
1 1 1   -2  -30   14 o  134.599   9.0774  210.865   27.845  210.865   27.845   0.0000   0.0000  134.599   9.0774  ?   ?  0.000000 9.077362 
1 1 1   -2  -30   16 o  118.998   6.1820  163.658   16.806  195.757   24.542  135.312   23.063  129.770   8.2930  107.546   9.4504 22.22383 12.57315 
1 1 1   -2  -30   17 o  141.399   6.2707  231.023   20.276  246.790   29.077  216.098   28.288  145.612   8.7510  136.133   9.1171 9.479477 12.63731 
1 1 1   -2  -30   18 o  166.975   6.7295  322.514   25.707  322.620   36.102  322.406   36.613  166.251   9.5123  166.151   9.6539 0.1000824 13.55290 
1 1 1   -2  -30   19 o  212.693   10.384  529.867   50.480   0.0000   0.0000  529.867   50.480  ?   ?   212.693   10.384 0.000000 10.38429 
1 1 1   -2  -30   20 o  145.049   9.5769  246.549   31.667   0.0000   0.0000  246.549   31.667  ?   ?   145.049   9.5769 0.000000 9.576933 
1 1 1   -2  -30   21 f   45.969   9.3075   25.520   9.4715   27.701   12.238   22.262   14.958   47.584   11.374   43.285   13.559 4.298264 17.69769 
1 1 1   -2  -30   22 o   32.297   10.692   11.760   9.2161   31.868   14.289  -2.5618   12.060   50.847   12.377   24.956   10.958 25.89030 16.53087 
1 1 1   -2  -30   23 o  121.016   6.6656  170.367   18.421  163.636   25.768  177.402   26.343  117.656   9.6380  122.605   9.4453 -4.950050 13.49461 
1 1 1   -2  -30   24 o   49.775   10.394   30.347   11.477   36.695   16.935   24.956   15.607   54.040   13.664   45.113   13.804 8.926960 19.42297 
1 1 1   -2  -30   25 o   68.109   12.521   57.633   18.830   57.633   18.830   0.0000   0.0000   68.109   12.521  ?   ?  0.000000 12.52144 
1 1 1   -2  -30   26 o   33.548   12.350   11.541   12.496   11.541   12.496   0.0000   0.0000   33.548   12.350  ?   ?  0.000000 12.34979 
1 1 1   -2  -30   27 o  102.097   7.0132  122.975   16.315  113.104   23.465  132.212   22.699   96.024   10.849  104.632   9.5692 -8.607506 14.46640 
1 1 1   -2  -30   28 o   19.594   8.9186  -4.6748   8.7964  -2.4604   13.073  -6.5067   11.891   25.488   11.291   22.508   10.293 2.980312 15.27805 
1 1 1   -2  -30   29 o   89.341   9.5762   98.113   19.307   0.0000   0.0000   98.113   19.307  ?   ?    89.341   9.5762 0.000000 9.576221 
1 1 1   -2  -30   30 o   28.428   11.746   5.0564   12.442   0.0000   0.0000   5.0564   12.442  ?   ?    28.428   11.746 0.000000 11.74621 
1 1 1   -2  -30   31 o   28.517   10.655   8.6846   9.3655   4.7204   13.870   12.007   12.697   29.060   12.233   32.776   12.373 -3.715599 17.39927 
1 1 1   -2  -30   32 o   31.190   10.323   12.259   8.5909   12.670   11.726   11.782   12.622   32.527   11.965   32.252   12.298 0.2750702 17.15850 
1 1 1   -2  -30   33 o   33.433   10.585   14.766   9.0920   6.6578   13.603   21.312   12.223   29.256   12.202   39.144   12.257 -9.887060 17.29468 
1 1 1   -2  -30   34 o   40.412   10.399   22.276   9.6900   18.940   14.606   24.899   12.950   36.722   13.379   41.477   12.550 -4.755062 18.34393 
1 1 1   -2  -30   35 o   48.622   13.600   36.199   15.749   36.199   15.749   0.0000   0.0000   48.622   13.600  ?   ?  0.000000 13.59958 
1 1 1   -2  -30   36 o   31.870   12.571   13.038   13.534   13.038   13.534   0.0000   0.0000   31.870   12.571  ?   ?  0.000000 12.57131 
1 1 1   -2  -29    1 f  254.553   7.7774  746.534   45.332  715.744   65.183  775.375   63.086  248.495   11.473  258.855   10.654 -10.35995 15.65695 
1 1 1   -2  -29    2 o  217.035   7.1907  542.469   35.727  525.483   51.480  558.252   49.623  213.023   10.575  219.720   9.8771 -6.697433 14.47015 
1 1 1   -2  -29    3 o  441.299   16.094  2276.27  162.543  2276.27  162.543   0.0000   0.0000  441.299   16.094  ?   ?  0.000000 16.09400 
1 1 1   -2  -29    4 o  125.025   9.4183  181.325   26.796  181.325   26.796   0.0000   0.0000  125.025   9.4183  ?   ?  0.000000 9.418345 
1 1 1   -2  -29    5 o   82.929   6.2784   79.509   11.847   89.739   18.916   72.907   15.197   87.674   9.5667   79.090   8.5157 8.583809 12.80776 
1 1 1   -2  -29    6 o  203.597   6.9724  477.467   32.494  513.886   47.259  444.809   44.752  210.732   9.8094  195.990   9.9935 14.74283 14.00339 
1 1 1   -2  -29    7 o  263.443   7.8648  800.170   47.444  891.503   68.305  715.025   65.950  277.392   10.762  248.151   11.625 29.24092 15.84190 
1 1 1   -2  -29    8 o  140.473   8.5802  228.416   27.499   0.0000   0.0000  228.416   27.499  ?   ?   140.473   8.5802 0.000000 8.580191 
1 1 1   -2  -29    9 o  247.685   10.695  711.613   60.581   0.0000   0.0000  711.613   60.581  ?   ?   247.685   10.695 0.000000 10.69459 
1 1 1   -2  -29   10 o  184.228   6.6813  391.159   28.171  427.840   40.608  357.131   39.113  192.216   9.2427  175.469   9.7619 16.74683 13.44327 
1 1 1   -2  -29   11 o  282.555   8.1951  921.932   53.027  916.291   75.594  927.397   74.404  280.587   11.778  282.379   11.518 -1.791321 16.47412 
1 1 1   -2  -29   12 o  203.030   10.047  478.594   46.618  478.594   46.618   0.0000   0.0000  203.030   10.047  ?   ?  0.000000 10.04718 
1 1 1   -2  -29   13 o  122.166   6.1183  172.208   17.080  187.193   24.894  158.879   23.479  126.987   8.6022  116.902   8.8262 10.08498 12.32471 
1 1 1   -2  -29   14 f   91.776   8.3304   98.113   17.336   0.0000   0.0000   98.113   17.336  ?   ?    91.776   8.3304 0.000000 8.330442 
1 1 1   -2  -29   15 o  178.468   9.6360  370.364   39.277  370.364   39.277   0.0000   0.0000  178.468   9.6360  ?   ?  0.000000 9.635969 
1 1 1   -2  -29   16 o   69.477   9.8838   57.121   15.299   57.121   15.299   0.0000   0.0000   69.477   9.8838  ?   ?  0.000000 9.883810 
1 1 1   -2  -29   17 o  140.361   6.2343  227.497   20.010  238.644   28.656  216.889   27.954  143.258   8.7676  136.498   8.9835 6.759979 12.55288 
1 1 1   -2  -29   18 o  210.483   7.1092  512.196   34.254  546.690   48.995  479.216   47.908  216.605   9.8931  202.612   10.349 13.99301 14.31679 
1 1 1   -2  -29   19 o  193.478   7.0293  433.008   31.126  416.619   43.777  449.765   44.264  188.847   10.149  196.335   9.8662 -7.488434 14.15450 
1 1 1   -2  -29   20 o  305.591   12.492  1100.81   87.326   0.0000   0.0000  1100.81   87.326  ?   ?   305.591   12.492 0.000000 12.49163 
1 1 1   -2  -29   21 o  204.659   10.111  490.446   47.293   0.0000   0.0000  490.446   47.293  ?   ?   204.659   10.111 0.000000 10.11147 
1 1 1   -2  -29   22 o  100.721   6.6195  117.824   15.200   92.878   20.412  148.875   22.772   88.512   10.249  112.720   8.8845 -24.20763 13.56352 
1 1 1   -2  -29   23 o   57.720   8.5064   39.592   10.919   45.109   14.580   32.548   16.476   61.101   10.804   51.315   13.735 9.785984 17.47490 
1 1 1   -2  -29   24 o   55.935   9.5204   37.644   11.771   25.743   16.911   48.829   16.394   46.133   14.412   63.241   11.740 -17.10740 18.58893 
1 1 1   -2  -29   25 o  118.668   6.8793  164.184   18.634  162.231   26.851  165.998   25.881  116.822   10.126  118.383   9.6195 -1.561501 13.96681 
1 1 1   -2  -29   26 o  122.365   6.8479  174.924   19.133  151.470   27.534  196.822   26.605  112.243   10.835  128.932   9.0590 -16.68938 14.12342 
1 1 1   -2  -29   27 o   50.116   14.130   32.112   16.929   32.112   16.929   0.0000   0.0000   50.116   14.130  ?   ?  0.000000 14.12951 
1 1 1   -2  -29   28 o   64.196   8.0927   49.447   11.645   58.781   16.086   39.167   16.881   69.113   10.481   55.028   13.488 14.08532 17.08194 
1 1 1   -2  -29   29 o  106.582   6.7234  134.106   16.344  121.037   24.060  145.303   22.271   99.018   10.773  109.770   8.9271 -10.75230 13.99117 
1 1 1   -2  -29   30 o   40.538   10.812   21.041   10.232   29.905   14.967   13.262   14.020   47.498   13.248   34.870   13.035 12.62793 18.58528 
1 1 1   -2  -29   31 o   52.169   12.639   36.288   14.954   0.0000   0.0000   36.288   14.954  ?   ?    52.169   12.639 0.000000 12.63867 
1 1 1   -2  -29   32 o  110.294   6.8732  145.908   17.292  143.940   24.831  147.762   24.095  106.702   10.278  108.586   9.7844 -1.884010 14.19085 
1 1 1   -2  -29   33 o   35.136   10.710   16.209   9.4074  -4.8037   13.965   33.666   12.729   24.578   11.207   50.114   11.345 -25.53624 15.94647 
1 1 1   -2  -29   34 o   14.722   7.1320 -11.0437   7.4333  -6.6577   11.449 -14.2397   9.7733   21.239   9.8505   16.785   8.1423 4.453886 12.78002 
1 1 1   -2  -29   35 o   49.296   12.266   34.741   13.806   34.741   13.806   0.0000   0.0000   49.296   12.266  ?   ?  0.000000 12.26612 
1 1 1   -2  -29   36 o   21.855   9.7492  -0.9174   9.9212  -0.9174   9.9212   0.0000   0.0000   21.855   9.7492  ?   ?  0.000000 9.749205 
1 1 1   -2  -28    1 o   75.915   6.6525   66.735   11.460   56.150   16.945   75.660   15.559   68.887   11.108   80.624   8.5483 -11.73705 14.01607 
1 1 1   -2  -28    2 o  319.702   8.8355  1177.93   64.693  1194.04   92.557  1162.55   90.460  320.987   12.603  316.753   12.482 4.233826 17.73792 
1 1 1   -2  -28    3 o   85.110   6.6279   83.752   12.830   75.406   18.776   91.063   17.572   80.177   10.465   88.497   8.7771 -8.319496 13.65829 
1 1 1   -2  -28    4 o  284.876   11.874  939.951   77.376  939.951   77.376   0.0000   0.0000  284.876   11.874  ?   ?  0.000000 11.87416 
1 1 1   -2  -28    5 o  307.854   12.438  1098.77   87.598  1098.77   87.598   0.0000   0.0000  307.854   12.438  ?   ?  0.000000 12.43790 
1 1 1   -2  -28    6 o  132.407   6.2460  201.911   18.905  214.252   28.306  191.972   25.402  136.046   9.1288  128.812   8.6523 7.233429 12.57767 
1 1 1   -2  -28    7 f  366.125   9.6757  1547.34   81.139  1604.80  115.595  1491.53  113.920  371.605   13.592  358.120   13.903 13.48505 19.44309 
1 1 1   -2  -28    8 o  243.751   7.5054  684.384   41.889  758.186   60.107  614.688   58.411  256.033   10.261  230.311   11.096 25.72229 15.11332 
1 1 1   -2  -28    9 o  294.602   8.3925  1000.80   56.622  1002.61   80.842  999.057   79.330  293.947   12.022  293.486   11.815 0.4617004 16.85628 
1 1 1   -2  -28   10 o  340.282   13.051  1346.76  101.621   0.0000   0.0000  1346.76  101.621  ?   ?   340.282   13.051 0.000000 13.05124 
1 1 1   -2  -28   11 o  144.730   9.1232  242.701   30.115  242.701   30.115   0.0000   0.0000  144.730   9.1232  ?   ?  0.000000 9.123179 
1 1 1   -2  -28   12 o  137.074   6.1608  216.529   19.310  208.257   27.751  224.294   26.886  133.997   9.0879  139.188   8.4661 -5.191055 12.42030 
1 1 1   -2  -28   13 o   0.0000   0.0000 -11.0539   2.9752   0.0000   0.0000 -11.0539   2.9752  ?   ?    0.0000   0.0000 0.000000 0.000000 
1 1 1   -2  -28   14 o   93.001   6.0704   99.931   12.871  112.449   18.973   89.257   17.519   98.327   8.5005   87.458   8.8603 10.86852 12.27856 
1 1 1   -2  -28   15 f  171.511   6.5639  339.268   25.760  361.793   37.041  318.168   35.850  176.610   9.1804  165.522   9.4876 11.08775 13.20202 
1 1 1   -2  -28   16 o  172.050   6.5456  341.492   25.770  381.340   36.859  303.389   36.043  181.344   8.8933  161.498   9.7811 19.84554 13.21977 
1 1 1   -2  -28   17 o  240.052   10.777  671.461   59.156  671.461   59.156   0.0000   0.0000  240.052   10.777  ?   ?  0.000000 10.77705 
1 1 1   -2  -28   18 o   85.076   6.2423   83.839   12.090   99.396   17.864   70.693   16.422   92.287   8.5408   77.521   9.4346 14.76627 12.72625 
1 1 1   -2  -28   19 o  107.965   6.1707  134.766   15.209  145.211   22.161  125.467   20.910  111.619   8.7303  103.674   8.8838 7.945061 12.45551 
1 1 1   -2  -28   20 o  133.645   6.5472  206.542   19.998  202.571   27.765  210.823   28.827  131.775   9.2497  134.403   9.4158 -2.627762 13.19899 
1 1 1   -2  -28   21 o   36.402   13.049   13.444   13.825   0.0000   0.0000   13.444   13.825  ?   ?    36.402   13.049 0.000000 13.04903 
1 1 1   -2  -28   22 o  180.007   9.8953  379.049   40.677   0.0000   0.0000  379.049   40.677  ?   ?   180.007   9.8953 0.000000 9.895329 
1 1 1   -2  -28   23 o  213.521   7.2897  528.729   35.630  485.261   50.050  573.390   50.733  203.138   10.786  221.231   10.029 -18.09317 14.72866 
1 1 1   -2  -28   24 o   75.426   7.8081   66.745   13.306   85.322   19.137   49.360   18.513   84.806   10.038   63.362   13.175 21.44379 16.56363 
1 1 1   -2  -28   25 o   62.580   8.9248   46.636   12.441   43.342   18.119   49.575   17.113   59.035   13.659   63.639   12.174 -4.603615 18.29693 
1 1 1   -2  -28   26 o   19.829   9.1199  -6.7916   9.5199   16.082   14.124 -25.8361   12.887   38.094   13.230   18.148   8.9191 19.94589 15.95545 
1 1 1   -2  -28   27 o  126.692   9.6495  190.754   27.814   0.0000   0.0000  190.754   27.814  ?   ?   126.692   9.6495 0.000000 9.649470 
1 1 1   -2  -28   28 o   34.540   13.340   10.672   14.982   10.672   14.982   0.0000   0.0000   34.540   13.340  ?   ?  0.000000 13.34029 
1 1 1   -2  -28   29 o   77.744   7.6673   71.897   13.487   73.092   19.561   70.814   18.622   76.746   11.469   75.721   11.054 1.025269 15.92886 
1 1 1   -2  -28   30 o   82.919   7.1251   81.654   13.413   78.355   18.662   85.179   19.291   79.652   10.474   83.164   10.341 -3.511864 14.71886 
1 1 1   -2  -28   31 o   96.198   6.8733  109.970   15.058  128.561   22.401   94.646   20.338  102.345   9.6621   87.267   10.368 15.07838 14.17251 
1 1 1   -2  -28   32 o   68.152   11.247   59.608   16.959   0.0000   0.0000   59.608   16.959  ?   ?    68.152   11.247 0.000000 11.24675 
1 1 1   -2  -28   33 o   68.780   7.6036   57.658   11.789   59.285   17.828   56.393   15.716   66.945   12.060   66.166   10.728 0.7793198 16.14132 
1 1 1   -2  -28   34 o   71.932   10.590   67.274   16.941   67.274   16.941   0.0000   0.0000   71.932   10.590  ?   ?  0.000000 10.59012 
1 1 1   -2  -28   35 o   41.032   9.8600   22.331   9.1589   23.545   12.602   20.973   13.334   40.912   12.381   38.697   12.863 2.214985 17.85316 
1 1 1   -2  -28   36 o   41.773   11.539   24.585   11.415   0.0000   0.0000   24.585   11.415  ?   ?    41.773   11.539 0.000000 11.53905 
1 1 1   -2  -28   37 o   47.399   13.649   34.465   15.633   34.465   15.633   0.0000   0.0000   47.399   13.649  ?   ?  0.000000 13.64891 
1 1 1   -2  -28   38 o   40.481   13.448   25.709   14.575   25.709   14.575   0.0000   0.0000   40.481   13.448  ?   ?  0.000000 13.44768 
1 1 1   -2  -27    1 o  147.011   6.3821  248.693   21.457  252.899   31.190  244.914   29.566  147.938   9.2428  145.618   8.8995 2.319885 12.83085 
1 1 1   -2  -27    2 o  352.067   9.4635  1428.20   76.310  1385.30  108.945  1469.53  106.921  345.727   13.774  356.279   13.113 -10.55231 19.01772 
1 1 1   -2  -27    3 o  188.552   6.7341  408.968   29.061  460.296   42.453  363.705   39.866  199.737   9.2969  177.422   9.8401 22.31546 13.53738 
1 1 1   -2  -27    4 o  131.701   6.2063  199.657   18.685  221.883   27.997  181.805   25.092  138.567   8.8599  125.384   8.7850 13.18326 12.47697 
1 1 1   -2  -27    5 o  335.622   9.1019  1297.85   69.965  1367.99  100.078  1230.80   97.851  343.737   12.722  325.916   13.123 17.82117 18.27780 
1 1 1   -2  -27    6 o  316.020   12.551  1156.58   90.743  1156.58   90.743   0.0000   0.0000  316.020   12.551  ?   ?  0.000000 12.55054 
1 1 1   -2  -27    7 o   53.435   6.6881   33.322   8.0137   40.943   12.385   27.834   10.510   58.878   9.4993   48.278   9.8309 10.59970 13.67055 
1 1 1   -2  -27    8 o  462.239   11.579  2470.59  122.604  2537.43  174.169  2404.95  172.619  466.464   16.313  453.964   16.615 12.50052 23.28430 
1 1 1   -2  -27    9 o  187.299   6.7063  403.771   28.749  444.057   41.387  366.209   39.964  196.081   9.2332  177.928   9.8360 18.15236 13.49066 
1 1 1   -2  -27   10 o  212.226   10.167  520.995   49.320  520.995   49.320   0.0000   0.0000  212.226   10.167  ?   ?  0.000000 10.16689 
1 1 1   -2  -27   12 o  163.172   9.0119  307.963   33.579   0.0000   0.0000  307.963   33.579  ?   ?   163.172   9.0119 0.000000 9.011881 
1 1 1   -2  -27   13 o   38.855   7.7030   17.994   6.6188   17.474   9.6877   18.449   9.0641   38.310   10.648   39.218   10.040 -0.9083214 14.63509 
1 1 1   -2  -27   14 o  175.178   6.6027  353.583   26.468  374.934   38.002  333.468   36.885  179.956   9.2427  169.632   9.5234 10.32347 13.27114 
1 1 1   -2  -27   15 o  152.170   6.3702  266.903   22.173  297.052   31.953  238.902   30.794  160.170   8.7353  143.464   9.4151 16.70534 12.84323 
1 1 1   -2  -27   16 o  204.465   6.9483  482.107   32.521  548.695   46.503  418.369   45.497  217.625   9.3430  189.699   10.503 27.92622 14.05720 
1 1 1   -2  -27   17 o  212.655   7.0868  521.826   34.500  540.493   49.146  503.690   48.442  215.734   9.9643  208.184   10.181 7.550003 14.24568 
1 1 1   -2  -27   18 o  222.212   10.368  574.486   52.671  574.486   52.671   0.0000   0.0000  222.212   10.368  ?   ?  0.000000 10.36816 
1 1 1   -2  -27   19 o  263.314   7.8973  801.813   47.617  811.825   67.621  791.965   67.062  263.778   11.208  260.507   11.256 3.271759 15.88465 
1 1 1   -2  -27   20 o  129.857   6.1653  194.734   18.301  198.723   26.150  190.903   25.621  130.691   8.7791  128.082   8.7791 2.608521 12.41551 
1 1 1   -2  -27   21 o  108.612   6.5349  136.547   16.196  126.971   22.297  147.242   23.565  104.159   9.4403  112.272   9.2373 -8.113625 13.20784 
1 1 1   -2  -27   22 o   20.183   9.2400  -6.5478   9.6196   0.0000   0.0000  -6.5478   9.6196  ?   ?    20.183   9.2400 0.000000 9.240023 
1 1 1   -2  -27   23 o  130.724   9.1931  199.704   27.374   0.0000   0.0000  199.704   27.374  ?   ?   130.724   9.1931 0.000000 9.193063 
1 1 1   -2  -27   24 f  160.591   6.6345  298.634   24.372  268.934   34.317  328.861   34.620  151.418   9.9412  167.824   9.0318 -16.40681 13.43133 
1 1 1   -2  -27   25 o   27.600   10.036   7.3936   8.2129   16.623   10.381  -8.0462   13.427   37.362   11.222   24.120   10.994 13.24218 15.70998 
1 1 1   -2  -27   26 o   82.874   7.2900   80.331   13.709   77.724   18.997   83.164   19.803   80.642   10.527   83.437   10.591 -2.795418 14.93296 
1 1 1   -2  -27   27 o   87.024   7.4377   88.769   14.696   88.545   21.318   88.972   20.287   85.779   11.101   86.206   10.480 -0.4275055 15.26686 
1 1 1   -2  -27   28 o   87.810   7.1220   90.441   14.213   89.617   21.424   91.088   18.996   86.034   11.123   87.311   9.6517 -1.277351 14.72633 
1 1 1   -2  -27   29 o   72.817   10.631   64.676   17.223   64.676   17.223   0.0000   0.0000   72.817   10.631  ?   ?  0.000000 10.63074 
1 1 1   -2  -27   30 o  175.813   6.9771  363.313   28.065  370.454   40.361  356.628   39.050  175.192   10.092  172.007   9.9457 3.185028 14.16941 
1 1 1   -2  -27   31 o   43.436   10.724   23.909   10.613   37.907   15.460   11.433   14.595   54.089   12.689   34.267   13.185 19.82193 18.29885 
1 1 1   -2  -27   32 o  103.660   6.7608  127.514   15.978  142.147   23.442  114.816   21.837  107.662   9.5985   96.402   10.028 11.26058 13.88106 
1 1 1   -2  -27   34 o   48.521   8.5508   29.484   9.1638   20.635   13.268   37.554   12.672   39.363   12.819   53.768   10.657 -14.40475 16.67004 
1 1 1   -2  -27   35 o   61.447   8.3381   47.183   11.443   57.733   16.681   37.808   15.726   65.831   11.470   51.795   13.206 14.03663 17.49163 
1 1 1   -2  -27   36 o   73.385   7.6908   66.870   12.746   80.992   18.525   54.173   17.565   78.305   10.591   62.001   12.783 16.30432 16.60067 
1 1 1   -2  -27   37 o   44.534   9.8242   26.579   9.7602   39.394   14.690   16.450   13.060   52.375   12.423   34.738   12.651 17.63728 17.73129 
1 1 1   -2  -27   38 o   57.288   12.937   48.381   16.588   48.381   16.588   0.0000   0.0000   57.288   12.937  ?   ?  0.000000 12.93743 
1 1 1   -2  -27   39 o   41.817   13.786   28.134   15.327   28.134   15.327   0.0000   0.0000   41.817   13.786  ?   ?  0.000000 13.78645 
1 1 1   -2  -26    1 o  163.172   6.5385  306.207   24.409  288.980   35.356  321.895   33.739  158.170   9.7989  167.081   8.8401 -8.910645 13.19718 
1 1 1   -2  -26    2 o  179.004   6.6044  368.438   27.055  413.724   39.628  328.901   37.027  189.438   9.1520  168.801   9.6083 20.63722 13.26948 
1 1 1   -2  -26    3 o   78.638   6.3048   71.454   11.271   73.456   17.872   70.133   14.522   79.258   10.063   77.673   8.2836 1.584999 13.03381 
1 1 1   -2  -26    4 f  215.500   7.1140  534.053   35.096  554.610   50.903  515.424   48.455  219.247   10.155  211.361   10.029 7.886826 14.27270 
1 1 1   -2  -26    5 o  194.015   6.7665  432.862   30.049  452.913   43.328  414.281   41.710  198.148   9.5668  189.480   9.6339 8.667923 13.57708 
1 1 1   -2  -26    6 o  276.905   8.0467  882.257   51.026  921.724   72.991  844.534   71.359  282.519   11.293  270.366   11.540 12.15298 16.14601 
1 1 1   -2  -26    7 o  371.587   14.005  1599.92  119.090  1599.92  119.090   0.0000   0.0000  371.587   14.005  ?   ?  0.000000 14.00537 
1 1 1   -2  -26    8 o  265.742   11.281  816.138   68.566  816.138   68.566   0.0000   0.0000  265.742   11.281  ?   ?  0.000000 11.28083 
1 1 1   -2  -26    9 o  493.355   17.503  2839.49  197.641  2839.49  197.641   0.0000   0.0000  493.355   17.503  ?   ?  0.000000 17.50274 
1 1 1   -2  -26   10 f  265.181   7.8998  809.631   47.971  731.382   68.264  885.970   67.425  251.312   11.883  276.920   10.641 -25.60823 15.95069 
1 1 1   -2  -26   11 o  214.167   9.9870  530.078   48.898   0.0000   0.0000  530.078   48.898  ?   ?   214.167   9.9870 0.000000 9.987000 
1 1 1   -2  -26   12 o   75.924   8.8256   67.288   15.075   0.0000   0.0000   67.288   15.075  ?   ?    75.924   8.8256 0.000000 8.825562 
1 1 1   -2  -26   13 o  358.142   13.560  1491.01  111.130   0.0000   0.0000  1491.01  111.130  ?   ?   358.142   13.560 0.000000 13.56008 
1 1 1   -2  -26   14 o  186.737   6.7512  401.571   28.854  421.505   41.263  382.499   40.362  190.900   9.4583  181.784   9.7207 9.116592 13.56288 
1 1 1   -2  -26   15 o   82.678   6.1605   79.024   11.592   97.994   17.210   63.267   15.684   91.845   8.2619   73.423   9.5440 18.42215 12.62324 
1 1 1   -2  -26   16 o  125.963   6.1976  182.924   17.841  179.143   25.665  186.460   24.819  124.239   9.0737  126.844   8.5859 -2.605461 12.49204 
1 1 1   -2  -26   17 f  231.892   7.3702  620.234   39.130  626.375   55.663  614.233   55.019  232.304   10.479  230.042   10.460 2.261795 14.80653 
1 1 1   -2  -26   18 o   40.653   7.8875   19.710   7.0855   38.222   10.113   1.8622   9.9303   57.018   7.9532   25.223   10.464 31.79499 13.14367 
1 1 1   -2  -26   19 o  163.874   9.2754  311.823   34.703  311.823   34.703   0.0000   0.0000  163.874   9.2754  ?   ?  0.000000 9.275447 
1 1 1   -2  -26   20 o  106.018   8.9870  131.030   21.636  131.030   21.636   0.0000   0.0000  106.018   8.9870  ?   ?  0.000000 8.987013 
1 1 1   -2  -26   21 o  185.986   6.7727  399.449   28.828  485.820   41.368  317.911   40.195  204.618   8.8400  164.948   10.687 39.66937 13.86948 
1 1 1   -2  -26   22 o  127.869   6.3378  188.947   18.520  146.940   25.739  234.041   26.668  111.963   10.138  141.973   8.2292 -30.01008 13.05747 
1 1 1   -2  -26   24 f   84.234   9.7880   83.710   18.549   0.0000   0.0000   83.710   18.549  ?   ?    84.234   9.7880 0.000000 9.788050 
1 1 1   -2  -26   25 o  173.465   6.8329  348.501   27.118  322.529   37.798  376.054   38.930  165.889   9.9853  179.351   9.5025 -13.46175 13.78418 
1 1 1   -2  -26   26 o  104.254   6.6683  126.236   15.854  119.271   21.624  134.330   23.311  100.647   9.4840  106.821   9.6224 -6.174423 13.51064 
1 1 1   -2  -26   27 f   26.543   11.768  -4.1180   14.231  -4.1180   14.231   0.0000   0.0000   26.543   11.768  ?   ?  0.000000 11.76806 
1 1 1   -2  -26   28 o  102.278   6.8204  121.991   15.900  126.018   22.057  117.634   22.942  103.172   9.4298   99.380   10.216 3.792526 13.90245 
1 1 1   -2  -26   29 o  144.101   6.8279  242.274   22.491  234.640   32.132  249.607   31.492  140.379   10.051  145.081   9.5214 -4.702194 13.84506 
1 1 1   -2  -26   30 o  211.804   10.710  539.529   51.832  539.529   51.832   0.0000   0.0000  211.804   10.710  ?   ?  0.000000 10.70963 
1 1 1   -2  -26   31 o   47.592   10.242   28.250   10.843   18.426   15.826   36.942   14.886   39.684   13.988   53.810   12.332 -14.12527 18.64800 
1 1 1   -2  -26   32 o   33.424   12.169   12.223   12.082   12.223   12.082   0.0000   0.0000   33.424   12.169  ?   ?  0.000000 12.16917 
1 1 1   -2  -26   33 o  110.184   6.5125  143.747   16.377  149.635   23.368  138.065   22.957  110.630   9.3003  106.068   9.5431 4.561661 13.32537 
1 1 1   -2  -26   34 o   78.063   10.693   77.358   18.634   0.0000   0.0000   77.358   18.634  ?   ?    78.063   10.693 0.000000 10.69325 
1 1 1   -2  -26   35 o   23.740   10.463  -0.8661   11.091   0.0000   0.0000  -0.8661   11.091  ?   ?    23.740   10.463 0.000000 10.46314 
1 1 1   -2  -26   36 o   14.835   7.1777 -10.9987   7.4717 -10.9573   11.383 -11.0301   9.9043   19.739   9.3620   18.019   8.5988 1.720245 12.71165 
1 1 1   -2  -26   37 o   87.949   6.9322   94.606   13.864  110.198   20.724   81.978   18.651   91.991   9.9873   78.662   10.613 13.32915 14.57367 
1 1 1   -2  -26   38 o   19.874   8.5415   0.8853   7.0089  -4.5419   9.8619   6.4244   9.9630   20.202   9.2881   26.393   10.659 -6.191343 14.13834 
1 1 1   -2  -26   39 o   35.448   12.592   18.033   12.844   18.033   12.844   0.0000   0.0000   35.448   12.592  ?   ?  0.000000 12.59185 
1 1 1   -2  -26   40 o   40.270   13.743   26.362   15.218   26.362   15.218   0.0000   0.0000   40.270   13.743  ?   ?  0.000000 13.74278 
1 1 1   -2  -25    1 o  382.321   14.029  1688.43  122.751   0.0000   0.0000  1688.43  122.751  ?   ?   382.321   14.029 0.000000 14.02923 
1 1 1   -2  -25    2 o  415.881   10.582  1991.08  100.805  2128.75  143.735  1857.82  141.412  429.192   14.630  400.733   15.422 28.45914 21.25746 
1 1 1   -2  -25    3 o  261.228   7.7885  784.477   46.590  847.204   67.103  726.097   64.736  271.122   10.818  250.900   11.284 20.22147 15.63190 
1 1 1   -2  -25    4 o   52.298   6.7305   31.916   7.8823   50.760   12.059   17.858   10.415   65.974   8.1462   38.930   11.119 27.04353 13.78370 
1 1 1   -2  -25    5 o  368.007   9.6991  1558.64   81.754  1570.15  116.422  1547.45  114.829  368.600   13.802  365.942   13.712 2.658295 19.45575 
1 1 1   -2  -25    6 o  167.666   6.4778  323.211   24.852  316.431   35.754  329.548   34.567  165.606   9.4572  169.071   8.9503 -3.464935 13.02102 
1 1 1   -2  -25    7 o  358.776   9.5618  1481.81   78.573  1372.80  111.722  1588.50  110.526  344.418   14.180  370.802   13.023 -26.38321 19.25267 
1 1 1   -2  -25    8 o  496.724   17.543  2868.18  199.446  2868.18  199.446   0.0000   0.0000  496.724   17.543  ?   ?  0.000000 17.54260 
1 1 1   -2  -25    9 o  233.702   10.587  630.445   56.574  630.445   56.574   0.0000   0.0000  233.702   10.587  ?   ?  0.000000 10.58737 
1 1 1   -2  -25   10 o  270.176   11.230  843.165   69.403   0.0000   0.0000  843.165   69.403  ?   ?   270.176   11.230 0.000000 11.23003 
1 1 1   -2  -25   11 o  312.905   8.7230  1127.52   62.510  1078.02   88.889  1175.96   87.924  305.144   12.735  318.890   12.049 -13.74640 17.53166 
1 1 1   -2  -25   12 f  426.109   10.880  2096.23  106.195  2022.25  150.651  2169.30  149.719  416.863   15.793  432.034   15.140 -15.17145 21.87793 
1 1 1   -2  -25   13 o  223.809   10.216  578.930   52.275   0.0000   0.0000  578.930   52.275  ?   ?   223.809   10.216 0.000000 10.21562 
1 1 1   -2  -25   14 o  135.564   8.6206  212.502   26.652   0.0000   0.0000  212.502   26.652  ?   ?   135.564   8.6206 0.000000 8.620642 
1 1 1   -2  -25   15 o  298.074   8.4732  1024.31   57.840  1011.79   82.193  1036.60   81.410  295.340   12.166  299.023   11.900 -3.682526 17.01809 
1 1 1   -2  -25   16 o  166.701   6.5294  320.035   24.904  341.901   35.597  299.074   34.854  171.943   9.0630  160.709   9.5029 11.23392 13.13171 
1 1 1   -2  -25   17 o  141.905   6.3071  232.032   20.466  236.632   29.300  227.649   28.600  142.925   8.9881  140.182   8.9464 2.742813 12.68159 
1 1 1   -2  -25   18 f  177.850   6.6461  364.540   27.049  363.560   38.696  365.475   37.825  177.097   9.5669  177.614   9.3224 -0.5170441 13.35793 
1 1 1   -2  -25   19 o  143.623   9.1124  239.356   29.848  239.356   29.848   0.0000   0.0000  143.623   9.1124  ?   ?  0.000000 9.112375 
1 1 1   -2  -25   20 o   98.046   9.0124  112.092   20.030  112.092   20.030   0.0000   0.0000   98.046   9.0124  ?   ?  0.000000 9.012387 
1 1 1   -2  -25   21 o  138.099   8.8963  221.580   28.015  221.580   28.015   0.0000   0.0000  138.099   8.8963  ?   ?  0.000000 8.896350 
1 1 1   -2  -25   22 o   54.020   7.2665   34.273   8.7708   41.736   13.254   28.458   11.699   59.145   10.140   48.530   10.794 10.61531 14.80997 
1 1 1   -2  -25   23 o  228.728   7.4515  604.976   39.020  563.443   54.902  647.368   55.466  219.612   10.940  235.687   10.291 -16.07510 15.01904 
1 1 1   -2  -25   24 o   58.159   7.6744   39.776   9.9824   43.915   13.762   35.180   14.502   60.614   10.270   53.784   12.060 6.829777 15.84046 
1 1 1   -2  -25   25 o   37.140   13.294   14.080   14.342   0.0000   0.0000   14.080   14.342  ?   ?    37.140   13.294 0.000000 13.29359 
1 1 1   -2  -25   26 o   51.432   8.8995   31.616   10.113   28.505   13.058   36.279   15.987   48.293   11.879   54.348   13.005 -6.054337 17.61364 
1 1 1   -2  -25   27 o  128.310   6.3394  190.731   18.589  194.944   25.785  186.172   26.824  129.106   8.7640  125.979   9.3547 3.126656 12.81866 
1 1 1   -2  -25   28 o   91.025   7.3026   96.793   15.111   78.818   21.846  113.281   20.923   80.677   12.192   97.936   9.4358 -17.25972 15.41706 
1 1 1   -2  -25   29 o   82.111   7.2939   79.038   13.587   78.677   20.476   79.323   18.162   80.671   11.388   81.505   9.9245 -0.8346024 15.10606 
1 1 1   -2  -25   30 o   65.808   8.5482   51.668   12.591   53.761   18.308   49.789   17.345   65.759   12.603   63.300   12.397 2.458817 17.67821 
1 1 1   -2  -25   31 o   87.550   9.8997   92.492   19.521   92.492   19.521   0.0000   0.0000   87.550   9.8997  ?   ?  0.000000 9.899676 
1 1 1   -2  -25   32 o   64.607   11.181   52.069   15.960   52.069   15.960   0.0000   0.0000   64.607   11.181  ?   ?  0.000000 11.18072 
1 1 1   -2  -25   33 o   72.178   7.4385   62.302   12.132   51.507   16.722   74.297   17.628   63.542   11.918   77.583   10.155 -14.04106 15.65728 
1 1 1   -2  -25   34 o   24.896   10.814   0.0000   11.474   0.0000   0.0000   0.0000   11.474  ?   ?    24.896   10.814 0.000000 10.81418 
1 1 1   -2  -25   35 o   49.951   11.563   32.844   12.980   0.0000   0.0000   32.844   12.980  ?   ?    49.951   11.563 0.000000 11.56342 
1 1 1   -2  -25   36 o   28.018   9.7405   9.2794   7.6571   15.970   11.024   3.0431   10.643   35.146   11.696   25.405   10.707 9.740973 15.85653 
1 1 1   -2  -25   37 f   31.418   10.185   12.686   8.3820   19.780   11.294   3.9872   12.506   38.102   11.758   27.187   11.539 10.91493 16.47383 
1 1 1   -2  -25   38 o   59.147   8.7040   44.727   11.449   24.173   16.128   65.606   16.256   40.541   14.134   70.387   10.386 -29.84578 17.53963 
1 1 1   -2  -25   39 o   33.044   11.105   14.771   9.9345   19.149   14.673   11.066   13.499   36.708   13.404   31.221   12.477 5.486431 18.31240 
1 1 1   -2  -25   40 o   33.923   13.179   15.788   14.685   15.788   14.685   0.0000   0.0000   33.923   13.179  ?   ?  0.000000 13.17850 
1 1 1   -2  -25   41 o   20.490   9.7911 -10.8786   12.934 -10.8786   12.934   0.0000   0.0000   20.490   9.7911  ?   ?  0.000000 9.791081 
1 1 1   -2  -24    1 o  638.444   15.097  4699.10  220.958  5034.90  313.648  4368.26  311.329  658.852   20.792  613.136   22.186 45.71576 30.40617 
1 1 1   -2  -24    2 o  384.425   14.084  1704.77  123.909   0.0000   0.0000  1704.77  123.909  ?   ?   384.425   14.084 0.000000 14.08400 
1 1 1   -2  -24    3 o  305.447   8.5674  1072.29   59.931  1000.13   85.565  1141.79   83.968  294.497   12.704  314.842   11.654 -20.34534 17.23966 
1 1 1   -2  -24    4 o  178.804   6.5891  367.386   26.962  351.824   38.831  381.874   37.467  174.705   9.7341  182.106   9.0027 -7.400848 13.25896 
1 1 1   -2  -24    5 o  401.261   10.358  1852.34   95.203  1766.13  135.390  1936.67  133.896  390.985   15.134  409.628   14.281 -18.64267 20.80781 
1 1 1   -2  -24    6 o  351.633   9.3954  1421.98   75.668  1401.18  107.770  1442.20  106.269  348.430   13.518  353.569   13.134 -5.138245 18.84742 
1 1 1   -2  -24    7 o  330.314   12.870  1259.03   97.267  1259.03   97.267   0.0000   0.0000  330.314   12.870  ?   ?  0.000000 12.86982 
1 1 1   -2  -24    8 o  175.677   6.5770  354.765   26.441  363.352   37.934  346.652   36.875  177.538   9.3535  173.403   9.3104 4.134796 13.19738 
1 1 1   -2  -24    9 o   46.389   11.142   25.770   11.700   25.770   11.700   0.0000   0.0000   46.389   11.142  ?   ?  0.000000 11.14211 
1 1 1   -2  -24   10 f  334.830   12.995  1295.51   99.558  1295.51   99.558   0.0000   0.0000  334.830   12.995  ?   ?  0.000000 12.99504 
1 1 1   -2  -24   11 o  127.657   6.1749  187.532   18.017  177.274   25.894  197.160   25.085  123.801   9.1893  130.685   8.4180 -6.883781 12.46214 
1 1 1   -2  -24   12 o  240.026   7.4880  662.735   41.152  666.226   58.636  659.346   57.770  240.217   10.675  238.988   10.571 1.229172 15.02277 
1 1 1   -2  -24   13 o  247.932   7.6177  707.332   43.246  705.206   61.560  709.404   60.765  247.059   10.896  247.826   10.721 -0.7668457 15.28608 
1 1 1   -2  -24   14 o   20.971   8.5386   1.8894   6.4528   0.0000   0.0000   1.8894   6.4528  ?   ?    20.971   8.5386 0.000000 8.538615 
1 1 1   -2  -24   15 o  156.552   9.0366  283.246   32.294   0.0000   0.0000  283.246   32.294  ?   ?   156.552   9.0366 0.000000 9.036644 
1 1 1   -2  -24   16 o   71.461   6.3993   59.158   10.373   84.431   15.532   38.814   13.935   85.271   8.0408   57.010   11.062 28.26051 13.67537 
1 1 1   -2  -24   17 o  167.730   6.5484  323.956   25.131  318.824   35.851  328.914   35.238  165.980   9.4612  168.646   9.1489 -2.665878 13.16117 
1 1 1   -2  -24   18 o  233.541   7.4172  628.511   39.660  653.564   56.391  603.991   55.789  237.555   10.380  228.279   10.690 9.276352 14.90066 
1 1 1   -2  -24   19 o  292.259   8.3837  985.956   56.112  940.662   79.475  1030.98   79.233  284.341   12.221  297.909   11.624 -13.56808 16.86629 
1 1 1   -2  -24   20 o  108.150   6.1682  134.999   15.229  129.776   21.783  139.993   21.300  105.598   9.0867  109.800   8.5289 -4.201782 12.46232 
1 1 1   -2  -24   21 o  176.424   9.5307  361.306   38.403  361.306   38.403   0.0000   0.0000  176.424   9.5307  ?   ?  0.000000 9.530748 
1 1 1   -2  -24   23 o  255.837   7.7990  756.808   45.687  763.675   64.808  750.024   64.416  255.873   11.075  253.559   11.109 2.314789 15.68625 
1 1 1   -2  -24   24 o  132.642   6.3468  203.247   19.243  185.251   26.762  222.514   27.690  126.038   9.3282  138.323   8.7775 -12.28433 12.80860 
1 1 1   -2  -24   25 o  122.354   6.5544  173.195   18.317  152.126   25.113  197.148   26.776  114.000   9.7014  130.044   9.0380 -16.04398 13.25905 
1 1 1   -2  -24   26 o  114.772   9.6545  154.375   25.167   0.0000   0.0000  154.375   25.167  ?   ?   114.772   9.6545 0.000000 9.654495 
1 1 1   -2  -24   27 o   96.995   6.4120  109.135   14.177   82.427   19.372  139.935   20.804   83.361   10.360  109.467   8.3531 -26.10609 13.30816 
1 1 1   -2  -24   28 o  109.560   6.5818  139.312   16.455  136.676   22.339  142.439   24.329  107.903   9.1161  109.986   9.7499 -2.083618 13.34783 
1 1 1   -2  -24   29 o   22.862   9.9008  -0.9837   9.5586   6.7145   14.122  -7.4921   12.985   31.965   12.766   23.794   10.833 8.171293 16.74277 
1 1 1   -2  -24   30 o   92.778   7.0252  100.631   14.831  102.160   22.093   99.377   20.009   92.349   10.629   91.396   9.6978 0.9528427 14.38855 
1 1 1   -2  -24   31 o  146.411   9.8281  255.194   32.796  255.194   32.796   0.0000   0.0000  146.411   9.8281  ?   ?  0.000000 9.828089 
1 1 1   -2  -24   32 o   28.605   11.484   5.5113   11.489   5.5113   11.489   0.0000   0.0000   28.605   11.484  ?   ?  0.000000 11.48374 
1 1 1   -2  -24   34 o  101.320   6.5542  121.331   15.142  141.688   21.622  101.740   21.212  108.259   8.7877   90.693   10.390 17.56525 13.60767 
1 1 1   -2  -24   35 o  104.096   6.6590  128.798   15.807  115.558   22.043  142.814   22.681   96.364   10.130  107.890   9.2595 -11.52576 13.72404 
1 1 1   -2  -24   36 o   22.248   10.053  -3.8544   10.929   0.0000   0.0000  -3.8544   10.929  ?   ?    22.248   10.053 0.000000 10.05251 
1 1 1   -2  -24   37 o   27.503   10.364   8.0240   8.9016   19.486   12.351  -4.3663   12.841   38.103   12.364   23.752   10.797 14.35080 16.41535 
1 1 1   -2  -24   38 o   25.645   10.132   6.0802   8.8034   0.4411   12.533   11.573   12.369   25.327   11.144   31.651   12.148 -6.324017 16.48524 
1 1 1   -2  -24   39 o   31.692   10.978   13.082   9.7223   18.880   14.368   8.1857   13.204   36.808   13.289   29.597   12.151 7.211559 18.00725 
1 1 1   -2  -24   40 o   21.351   9.4133  -0.1849   8.9842   15.115   13.747 -11.5903   11.869   33.751   12.843   19.702   9.4051 14.04890 15.91866 
1 1 1   -2  -24   41 o   60.282   12.181   53.205   16.254   53.205   16.254   0.0000   0.0000   60.282   12.181  ?   ?  0.000000 12.18142 
1 1 1   -2  -24   42 o   24.716   11.194   0.0001   13.649   0.0001   13.649   0.0000   0.0000   24.716   11.194  ?   ?  0.000000 11.19442 
1 1 1   -2  -23    1 o  634.507   15.105  4634.60  219.711  4506.96  311.737  4760.59  309.710  623.879   21.830  641.428   21.091 -17.54895 30.35447 
1 1 1   -2  -23    2 o  220.750   7.1315  559.686   36.042  585.215   51.766  535.665   50.213  225.516   10.038  215.726   10.182 9.790573 14.29834 
1 1 1   -2  -23    3 o  170.063   9.0154  332.961   35.022   0.0000   0.0000  332.961   35.022  ?   ?   170.063   9.0154 0.000000 9.015450 
1 1 1   -2  -23    4 o   90.678   8.3415   95.176   17.146   0.0000   0.0000   95.176   17.146  ?   ?    90.678   8.3415 0.000000 8.341487 
1 1 1   -2  -23    5 f  315.249   8.7236  1141.86   62.984  1129.92   89.779  1153.45   88.383  313.196   12.530  316.485   12.205 -3.289154 17.49138 
1 1 1   -2  -23    6 o  350.340   13.356  1414.60  107.073  1414.60  107.073   0.0000   0.0000  350.340   13.356  ?   ?  0.000000 13.35636 
1 1 1   -2  -23    7 o  360.042   9.5543  1490.20   78.789  1473.40  112.053  1506.64  110.806  357.452   13.700  361.515   13.393 -4.062622 19.15893 
1 1 1   -2  -23    8 o  279.088   8.0937  895.091   51.728  942.239   73.755  849.448   72.569  286.011   11.271  271.489   11.687 14.52234 16.23668 
1 1 1   -2  -23    9 o  234.189   10.384  631.824   55.610   0.0000   0.0000  631.824   55.610  ?   ?   234.189   10.384 0.000000 10.38401 
1 1 1   -2  -23   10 o  147.962   8.9818  252.499   30.322  252.499   30.322   0.0000   0.0000  147.962   8.9818  ?   ?  0.000000 8.981838 
1 1 1   -2  -23   11 o  226.801   10.423  593.074   54.049  593.074   54.049   0.0000   0.0000  226.801   10.423  ?   ?  0.000000 10.42331 
1 1 1   -2  -23   12 o  254.341   7.7126  743.862   44.917  757.925   63.932  730.153   63.121  256.330   10.905  251.571   10.971 4.758377 15.46876 
1 1 1   -2  -23   13 o  305.183   8.5774  1071.75   59.949  1062.52   85.159  1080.81   84.409  303.245   12.275  305.890   12.061 -2.645599 17.20893 
1 1 1   -2  -23   14 o  375.127   9.8638  1621.46   84.751  1616.70  120.253  1626.17  119.462  373.566   14.067  374.697   13.932 -1.131042 19.79852 
1 1 1   -2  -23   15 o  282.302   11.583  921.377   74.800   0.0000   0.0000  921.377   74.800  ?   ?   282.302   11.583 0.000000 11.58269 
1 1 1   -2  -23   16 o   66.725   9.3664   52.278   13.933   0.0000   0.0000   52.278   13.933  ?   ?    66.725   9.3664 0.000000 9.366447 
1 1 1   -2  -23   17 o  348.712   9.3789  1402.57   74.907  1378.85  106.201  1426.06  105.670  344.606   13.469  350.561   13.172 -5.954834 18.83961 
1 1 1   -2  -23   18 o  103.679   6.0763  123.947   14.379  123.378   20.935  124.455   19.783  103.082   8.9476  103.613   8.4007 -0.5305023 12.27318 
1 1 1   -2  -23   19 o   80.471   6.1943   74.878   11.339   85.689   16.692   65.614   15.451   85.798   8.6025   74.868   9.1956 10.93018 12.59211 
1 1 1   -2  -23   20 o  192.217   6.7982  425.709   29.909  441.076   42.500  410.631   42.098  195.178   9.5274  188.252   9.7886 6.925949 13.65972 
1 1 1   -2  -23   21 o   27.113   8.5018   8.3913   5.8791   0.9470   9.4794   13.045   7.4946   24.122   10.131   33.176   9.4176 -9.054064 13.83250 
1 1 1   -2  -23   22 o  173.651   9.4791  349.967   37.592  349.967   37.592   0.0000   0.0000  173.651   9.4791  ?   ?  0.000000 9.479134 
1 1 1   -2  -23   23 o  230.357   10.555  617.413   55.591  617.413   55.591   0.0000   0.0000  230.357   10.555  ?   ?  0.000000 10.55500 
1 1 1   -2  -23   24 o  136.495   6.2703  215.069   19.568  214.996   28.058  215.139   27.304  135.954   9.0542  136.053   8.8014 -0.9971619E-01 12.62708 
1 1 1   -2  -23   25 o  320.181   8.9235  1188.83   65.434  1282.71   92.720  1095.69   92.357  330.916   12.244  305.256   13.229 25.66013 18.02556 
1 1 1   -2  -23   26 f   66.993   7.1975   52.428   10.881   55.421   13.914   47.717   17.456   68.536   9.0793   62.722   12.579 5.813751 15.51302 
1 1 1   -2  -23   27 o  227.014   10.705  603.362   55.553   0.0000   0.0000  603.362   55.553  ?   ?   227.014   10.705 0.000000 10.70484 
1 1 1   -2  -23   28 o   32.006   9.8926   11.947   7.9911   8.9839   10.823   15.498   11.848   31.030   11.481   36.920   12.119 -5.889881 16.69381 
1 1 1   -2  -23   29 o  201.848   7.1387  472.614   32.980  428.245   46.100  519.130   47.202  190.768   10.583  210.465   9.8103 -19.69766 14.43045 
1 1 1   -2  -23   30 f  104.743   10.142  130.121   24.048  130.121   24.048   0.0000   0.0000  104.743   10.142  ?   ?  0.000000 10.14181 
1 1 1   -2  -23   31 o  113.526   6.7706  150.297   17.540  172.802   25.709  130.700   23.991  120.851   9.3527  104.720   10.120 16.13031 13.77965 
1 1 1   -2  -23   32 o  121.117   9.2762  174.468   25.560   0.0000   0.0000  174.468   25.560  ?   ?   121.117   9.2762 0.000000 9.276222 
1 1 1   -2  -23   33 o  137.204   9.8479  226.476   30.769  226.476   30.769   0.0000   0.0000  137.204   9.8479  ?   ?  0.000000 9.847896 
1 1 1   -2  -23   34 o  108.029   10.033  142.200   24.563  142.200   24.563   0.0000   0.0000  108.029   10.033  ?   ?  0.000000 10.03308 
1 1 1   -2  -23   35 f   27.864   10.391   7.8179   8.8986   12.728   13.195   3.7220   12.052   34.150   12.669   27.573   11.491 6.576952 17.10405 
1 1 1   -2  -23   36 o   66.674   8.0238   54.155   12.018   67.377   16.992   40.921   17.000   73.078   10.439   54.953   13.575 18.12453 17.12470 
1 1 1   -2  -23   37 o   25.158   10.956   0.4302   11.841   0.0000   0.0000   0.4302   11.841  ?   ?    25.158   10.956 0.000000 10.95613 
1 1 1   -2  -23   38 o   35.389   11.184   16.535   10.154   6.9565   15.033   24.573   13.771   30.596   12.798   41.992   12.987 -11.39586 18.23389 
1 1 1   -2  -23   39 o   50.120   9.3203   32.607   10.315   26.149   14.158   39.913   15.059   42.616   13.167   53.212   12.550 -10.59673 18.18937 
1 1 1   -2  -23   40 o   28.604   10.715   9.5870   9.4828   15.360   14.278   5.0309   12.684   34.370   13.086   27.483   11.640 6.887196 17.51442 
1 1 1   -2  -23   41 f   21.948   9.2544   2.5640   7.9580  -1.3815   13.502   4.6642   9.8508   24.731   11.174   24.962   10.395 -0.2306385 15.26136 
1 1 1   -2  -23   42 o   41.171   13.950   27.696   15.678   27.696   15.678   0.0000   0.0000   41.171   13.950  ?   ?  0.000000 13.95044 
1 1 1   -2  -23   43 o   23.220   10.657  -2.3927   12.904  -2.3927   12.904   0.0000   0.0000   23.220   10.657  ?   ?  0.000000 10.65694 
1 1 1   -2  -22    1 o  473.914   11.733  2579.49  127.475  2572.26  181.182  2586.57  179.385  472.469   16.754  473.814   16.540 -1.345734 23.54350 
1 1 1   -2  -22    2 o  208.828   6.9972  500.777   33.450  423.337   47.790  575.157   46.836  191.704   10.920  223.682   9.1532 -31.97800 14.24842 
1 1 1   -2  -22    3 o  407.574   10.486  1908.46   97.895  1739.85  139.214  2073.40  137.688  388.575   15.660  424.438   14.171 -35.86295 21.11998 
1 1 1   -2  -22    4 o  429.486   15.345  2124.71  150.841   0.0000   0.0000  2124.71  150.841  ?   ?   429.486   15.345 0.000000 15.34513 
1 1 1   -2  -22    6 o  167.210   6.4711  321.183   24.758  279.541   35.321  361.405   34.713  155.718   9.9465  177.249   8.5684 -21.53043 13.12822 
1 1 1   -2  -22    7 o  715.056   16.796  5891.25  275.327  5943.54  389.973  5839.28  388.773  715.975   23.793  709.612   23.933 6.362122 33.74724 
1 1 1   -2  -22    8 o  343.625   13.055  1360.02  102.650   0.0000   0.0000  1360.02  102.650  ?   ?   343.625   13.055 0.000000 13.05467 
1 1 1   -2  -22    9 o  557.031   13.438  3570.87  171.603  3797.71  243.234  3346.08  242.137  573.121   18.538  537.629   19.679 35.49139 27.03551 
1 1 1   -2  -22   10 o   85.482   6.0204   84.247   11.722   90.312   16.929   78.661   16.248   88.283   8.4683   82.302   8.7455 5.980515 12.17359 
1 1 1   -2  -22   11 o  231.941   10.523  619.789   55.804  619.789   55.804   0.0000   0.0000  231.941   10.523  ?   ?  0.000000 10.52264 
1 1 1   -2  -22   12 o  205.620   9.9358  487.231   46.696  487.231   46.696   0.0000   0.0000  205.620   9.9358  ?   ?  0.000000 9.935780 
1 1 1   -2  -22   13 o  391.225   10.160  1761.90   91.043  1825.18  129.102  1699.30  128.409  397.392   14.194  383.324   14.640 14.06802 20.39107 
1 1 1   -2  -22   14 o  357.535   9.5250  1471.51   78.000  1503.82  110.685  1439.63  109.936  360.692   13.409  352.853   13.616 7.839233 19.11069 
1 1 1   -2  -22   15 o  111.794   6.1623  143.927   15.732  134.669   22.524  152.744   21.982  107.803   9.2020  114.955   8.3994 -7.151344 12.45902 
1 1 1   -2  -22   16 o  494.458   17.442  2847.86  197.398   0.0000   0.0000  2847.86  197.398  ?   ?   494.458   17.442 0.000000 17.44193 
1 1 1   -2  -22   17 o  202.977   9.8545  475.868   45.717   0.0000   0.0000  475.868   45.717  ?   ?   202.977   9.8545 0.000000 9.854504 
1 1 1   -2  -22   18 o   76.397   6.2368   67.503   10.828   60.109   15.204   75.112   15.425   71.604   9.4960   80.330   8.5050 -8.725784 12.74796 
1 1 1   -2  -22   19 o  358.356   9.5804  1482.12   78.634  1329.16  111.280  1634.66  111.130  337.881   14.400  375.314   12.936 -37.43326 19.35663 
1 1 1   -2  -22   20 o  320.918   8.8852  1188.31   65.305  1214.37   92.557  1162.47   92.154  323.382   12.509  316.311   12.735 7.070648 17.85058 
1 1 1   -2  -22   21 o  272.234   8.0368  854.844   50.101  803.533   70.878  906.084   70.829  262.976   11.787  279.501   11.076 -16.52457 16.17450 
1 1 1   -2  -22   22 o  106.975   6.0933  132.054   14.881  140.163   21.548  124.659   20.576  109.865   8.6246  103.551   8.7496 6.313507 12.28576 
1 1 1   -2  -22   23 o  297.701   12.102  1033.23   82.418  1033.23   82.418   0.0000   0.0000  297.701   12.102  ?   ?  0.000000 12.10170 
1 1 1   -2  -22   24 o   82.299   9.2313   79.357   17.117   79.357   17.117   0.0000   0.0000   82.299   9.2313  ?   ?  0.000000 9.231286 
1 1 1   -2  -22   25 o  245.228   7.6382  695.082   42.888  689.666   60.749  700.463   60.556  243.218   10.923  245.163   10.801 -1.945831 15.36173 
1 1 1   -2  -22   26 o  356.268   9.5894  1474.26   78.248  1509.92  110.733  1438.69  110.585  358.251   13.507  349.470   13.831 8.780823 19.33226 
1 1 1   -2  -22   27 o  169.340   6.7342  331.466   26.090  272.085   36.111  396.313   37.737  152.489   10.392  184.619   8.9430 -32.13040 13.71044 
1 1 1   -2  -22   28 o   58.463   12.797   41.748   16.674   0.0000   0.0000   41.748   16.674  ?   ?    58.463   12.797 0.000000 12.79681 
1 1 1   -2  -22   29 o  138.980   9.1510  225.853   28.993  225.853   28.993   0.0000   0.0000  138.980   9.1510  ?   ?  0.000000 9.151020 
1 1 1   -2  -22   30 o  119.631   6.5416  166.075   17.872  173.826   24.431  157.153   26.212  121.803   8.8091  115.416   10.005 6.387024 13.33076 
1 1 1   -2  -22   31 o   57.026   9.4309   39.080   11.898   37.296   17.309   40.679   16.383   54.658   13.811   57.306   12.795 -2.648426 18.82675 
1 1 1   -2  -22   32 o  147.165   6.8064  252.458   22.900  273.995   32.610  231.502   32.167  152.197   9.3920  139.499   10.128 12.69820 13.81226 
1 1 1   -2  -22   33 o  187.703   7.1140  412.580   30.556  397.119   43.274  427.954   43.152  181.962   10.418  189.254   9.9815 -7.292267 14.42765 
1 1 1   -2  -22   34 o   25.033   11.154  -3.5659   12.949  -3.5659   12.949   0.0000   0.0000   25.033   11.154  ?   ?  0.000000 11.15422 
1 1 1   -2  -22   35 o   23.376   10.614  -5.6566   12.366  -5.6566   12.366   0.0000   0.0000   23.376   10.614  ?   ?  0.000000 10.61430 
1 1 1   -2  -22   36 o   39.462   10.236   19.847   9.3377   13.184   12.372   28.667   14.234   34.008   12.324   46.553   12.895 -12.54450 17.83715 
1 1 1   -2  -22   37 o   81.246   7.3738   79.589   13.584  104.198   19.237   55.111   19.186   91.796   9.2682   63.855   13.528 27.94160 16.39816 
1 1 1   -2  -22   38 o  118.435   9.9941  177.331   26.882   0.0000   0.0000  177.331   26.882  ?   ?   118.435   9.9941 0.000000 9.994085 
1 1 1   -2  -22   39 o   69.247   8.1961   59.783   12.759   69.471   18.606   51.182   17.530   71.946   11.681   60.471   13.031 11.47560 17.49970 
1 1 1   -2  -22   40 o   33.305   10.047   14.716   8.3087   15.595   12.326   13.985   11.249   34.359   12.321   32.896   11.773 1.463070 17.04110 
1 1 1   -2  -22   41 o   27.771   10.596   8.7263   9.3741   3.1802   13.905   13.347   12.692   27.262   11.873   32.470   12.344 -5.208357 17.12699 
1 1 1   -2  -22   42 o   47.114   10.385   30.785   10.913   33.824   16.052   28.173   14.882   46.085   13.979   42.407   13.555 3.678169 19.47183 
1 1 1   -2  -22   43 o   71.512   11.484   73.710   18.189   73.710   18.189   0.0000   0.0000   71.512   11.484  ?   ?  0.000000 11.48397 
1 1 1   -2  -22   44 o   34.909   13.511   18.947   15.390   18.947   15.390   0.0000   0.0000   34.909   13.511  ?   ?  0.000000 13.51061 
1 1 1   -2  -21    1 o  371.790   9.7819  1587.27   83.300  1453.49  118.578  1717.60  117.044  355.361   14.587  386.483   13.230 -31.12152 19.69289 
1 1 1   -2  -21    2 o  288.006   8.2458  952.308   54.386  866.519   77.567  1035.27   76.277  274.426   12.361  300.109   11.106 -25.68369 16.61781 
1 1 1   -2  -21    3 o  175.211   6.5041  352.543   26.079  343.735   37.289  360.976   36.487  172.821   9.4480  177.146   9.0145 -4.324722 13.05858 
1 1 1   -2  -21    4 o  322.764   12.635  1198.30   93.305  1198.30   93.305   0.0000   0.0000  322.764   12.635  ?   ?  0.000000 12.63451 
1 1 1   -2  -21    5 o  510.349   17.675  3001.07  206.479   0.0000   0.0000  3001.07  206.479  ?   ?   510.349   17.675 0.000000 17.67529 
1 1 1   -2  -21    6 o   36.845   10.491   15.960   9.2863   0.0000   0.0000   15.960   9.2863  ?   ?    36.845   10.491 0.000000 10.49102 
1 1 1   -2  -21    7 o  243.892   10.561  684.185   58.907   0.0000   0.0000  684.185   58.907  ?   ?   243.892   10.561 0.000000 10.56086 
1 1 1   -2  -21    8 f  480.947   11.913  2657.22  131.347  2521.52  186.181  2791.68  185.328  467.600   17.399  492.201   16.448 -24.60049 23.94269 
1 1 1   -2  -21    9 o  372.335   9.7931  1592.75   83.517  1514.79  118.463  1669.80  117.763  362.620   14.278  380.846   13.510 -18.22629 19.65677 
1 1 1   -2  -21   10 o  308.127   8.6166  1090.64   60.805  1079.24   86.378  1101.83   85.610  306.159   12.332  309.378   12.094 -3.218872 17.27293 
1 1 1   -2  -21   11 o  407.970   10.486  1913.57   97.993  1801.76  138.860  2024.49  138.306  395.171   15.358  419.078   14.418 -23.90686 21.06475 
1 1 1   -2  -21   12 o  546.262   13.240  3435.21  165.807  3587.76  234.880  3283.67  234.094  556.837   18.425  532.471   19.209 24.36615 26.61745 
1 1 1   -2  -21   13 o   90.701   9.1303   95.469   18.726   95.469   18.726   0.0000   0.0000   90.701   9.1303  ?   ?  0.000000 9.130305 
1 1 1   -2  -21   14 o  218.889   7.1724  550.685   35.942  505.353   50.921  595.692   50.738  209.321   10.647  227.411   9.7552 -18.09068 14.44013 
1 1 1   -2  -21   15 o   61.586   6.3962   44.008   8.8990   59.347   12.854   29.888   12.332   71.430   7.9863   49.981   11.057 21.44912 13.63936 
1 1 1   -2  -21   16 o   18.209   7.8159  -0.4492   5.8546   5.9332   8.7833  -5.5522   7.8538   27.075   10.274   18.237   8.3491 8.838200 13.23903 
1 1 1   -2  -21   17 o   62.391   6.7821   45.240   9.5445   30.594   13.828   58.569   13.191   50.487   12.104   70.892   8.2719 -20.40498 14.66091 
1 1 1   -2  -21   18 o  432.108   15.638  2170.94  154.651   0.0000   0.0000  2170.94  154.651  ?   ?   432.108   15.638 0.000000 15.63790 
1 1 1   -2  -21   19 o  177.849   6.6035  364.000   26.876  367.880   38.192  360.192   37.828  178.440   9.3693  176.559   9.3797 1.880966 13.25750 
1 1 1   -2  -21   20 o  306.956   8.6325  1086.17   60.685  1061.43   85.971  1110.74   85.672  302.516   12.423  309.567   12.095 -7.051514 17.33880 
1 1 1   -2  -21   21 o  239.627   7.5018  661.537   41.159  611.844   58.198  711.262   58.217  229.743   11.083  247.937   10.265 -18.19354 15.10616 
1 1 1   -2  -21   22 o  248.533   7.6464  712.148   43.513  721.247   61.772  703.186   61.305  249.392   10.831  246.228   10.888 3.163208 15.35709 
1 1 1   -2  -21   23 o  154.288   6.3864  274.371   22.540  270.507   31.817  278.263   31.935  152.757   9.1274  154.957   9.0291 -2.200348 12.83879 
1 1 1   -2  -21   24 f  191.692   6.8354  423.802   29.990  467.833   42.714  380.996   42.116  200.901   9.2997  181.047   10.188 19.85352 13.79458 
1 1 1   -2  -21   25 o  263.956   11.310  811.925   68.279  811.925   68.279   0.0000   0.0000  263.956   11.310  ?   ?  0.000000 11.31001 
1 1 1   -2  -21   26 o  223.837   7.3111  578.810   37.466  573.252   53.048  584.343   52.921  221.855   10.460  224.039   10.332 -2.183243 14.70219 
1 1 1   -2  -21   27 o  144.853   6.2780  242.257   20.798  223.193   29.535  261.006   29.291  138.403   9.3640  149.909   8.5588 -11.50551 12.68614 
1 1 1   -2  -21   28 o  202.873   9.9534  480.049   46.150  480.049   46.150   0.0000   0.0000  202.873   9.9534  ?   ?  0.000000 9.953383 
1 1 1   -2  -21   29 o  204.367   10.306  488.793   48.126   0.0000   0.0000  488.793   48.126  ?   ?   204.367   10.306 0.000000 10.30566 
1 1 1   -2  -21   30 o   36.343   9.8316   15.939   8.3878   9.6960   10.246   28.624   14.605   31.169   11.226   48.349   12.927 -17.17935 17.12132 
1 1 1   -2  -21   31 o   73.268   11.442   64.763   18.591   0.0000   0.0000   64.763   18.591  ?   ?    73.268   11.442 0.000000 11.44220 
1 1 1   -2  -21   32 o   64.068   8.0926   48.622   11.621   44.553   15.895   53.295   17.034   60.203   11.939   66.071   11.673 -5.867268 16.69715 
1 1 1   -2  -21   33 o   82.567   7.1741   80.096   13.444   76.010   18.622   84.544   19.431   79.328   10.497   83.788   10.335 -4.459785 14.73083 
1 1 1   -2  -21   34 o  173.887   6.9747  354.401   27.746  361.229   39.342  347.643   39.137  173.615   9.9263  170.197   10.076 3.417480 14.14414 
1 1 1   -2  -21   35 o  131.268   9.8062  208.324   29.296  208.324   29.296   0.0000   0.0000  131.268   9.8062  ?   ?  0.000000 9.806172 
1 1 1   -2  -21   36 o  100.354   10.040  123.710   22.787  123.710   22.787   0.0000   0.0000  100.354   10.040  ?   ?  0.000000 10.03982 
1 1 1   -2  -21   37 o  139.332   10.128  240.424   32.129  240.424   32.129   0.0000   0.0000  139.332   10.128  ?   ?  0.000000 10.12795 
1 1 1   -2  -21   38 o   68.781   7.7271   57.659   11.973   48.972   16.668   66.921   17.210   60.599   12.416   72.313   10.705 -11.71376 16.39369 
1 1 1   -2  -21   39 o   50.414   11.809   34.366   13.407   0.0000   0.0000   34.366   13.407  ?   ?    50.414   11.809 0.000000 11.80930 
1 1 1   -2  -21   40 o   38.270   10.922   19.807   10.053   18.455   14.993   20.911   13.550   37.079   13.547   38.764   12.968 -1.685184 18.75402 
1 1 1   -2  -21   41 o   35.084   10.449   16.587   9.0294   9.8617   12.443   24.067   13.123   30.311   12.023   40.991   12.678 -10.68051 17.47284 
1 1 1   -2  -21   42 o   46.835   10.274   29.917   10.727   27.438   15.921   31.978   14.516   42.113   14.057   46.176   13.106 -4.062630 19.21870 
1 1 1   -2  -21   43 o   39.462   11.038   22.455   10.374   27.740   15.314   17.974   14.102   41.605   13.783   34.948   13.071 6.657154 18.99589 
1 1 1   -2  -21   44 o   35.321   13.322   19.200   14.715   19.200   14.715   0.0000   0.0000   35.321   13.322  ?   ?  0.000000 13.32236 
1 1 1   -2  -20    1 o  628.699   21.255  4555.69  305.905  4555.69  305.905   0.0000   0.0000  628.699   21.255  ?   ?  0.000000 21.25544 
1 1 1   -2  -20    2 o  243.232   10.692  680.201   59.472  680.201   59.472   0.0000   0.0000  243.232   10.692  ?   ?  0.000000 10.69198 
1 1 1   -2  -20    3 o  142.087   8.7961  232.473   28.511  232.473   28.511   0.0000   0.0000  142.087   8.7961  ?   ?  0.000000 8.796126 
1 1 1   -2  -20    4 o  174.678   6.5077  350.379   26.014  341.594   37.133  358.847   36.455  172.295   9.4373  176.633   9.0331 -4.338028 13.06362 
1 1 1   -2  -20    5 o  400.268   10.298  1839.72   94.418  1856.80  134.095  1822.93  132.966  401.762   14.584  398.075   14.595 3.686615 20.63261 
1 1 1   -2  -20    6 o  902.365   29.639  9435.31  612.290   0.0000   0.0000  9435.31  612.290  ?   ?   902.365   29.639 0.000000 29.63912 
1 1 1   -2  -20    7 o  663.146   22.241  5075.92  337.635   0.0000   0.0000  5075.92  337.635  ?   ?   663.146   22.241 0.000000 22.24099 
1 1 1   -2  -20    8 o  545.521   13.209  3418.67  165.190  3402.26  234.085  3434.94  233.147  543.267   18.824  545.901   18.658 -2.633179 26.50391 
1 1 1   -2  -20    9 o  364.408   9.6270  1525.10   80.352  1547.73  114.088  1502.84  113.188  366.746   13.593  361.371   13.688 5.374298 19.29087 
1 1 1   -2  -20   10 o  517.205   12.615  3073.53  149.572  3248.17  211.946  2900.27  211.110  530.834   17.440  501.406   18.397 29.42758 25.35024 
1 1 1   -2  -20   11 o   97.049   6.2286  108.471   13.784  100.949   19.875  115.443   19.133   93.304   9.4211   99.944   8.4294 -6.639961 12.64165 
1 1 1   -2  -20   12 o  589.074   14.142  3992.85  190.981  3835.09  270.356  4149.98  269.819  575.741   20.517  599.161   19.671 -23.42041 28.42298 
1 1 1   -2  -20   13 o  412.661   10.590  1958.10  100.100  1697.77  141.699  2217.42  141.427  383.404   16.158  438.635   14.083 -55.23032 21.43383 
1 1 1   -2  -20   14 o  279.019   11.565  897.005   73.811  897.005   73.811   0.0000   0.0000  279.019   11.565  ?   ?  0.000000 11.56461 
1 1 1   -2  -20   15 f  361.190   13.633  1505.91  112.676  1505.91  112.676   0.0000   0.0000  361.190   13.633  ?   ?  0.000000 13.63251 
1 1 1   -2  -20   16 o  549.364   13.339  3481.01  167.992  3524.87  237.743  3437.27  237.411  550.793   18.856  543.813   19.073 6.980408 26.82078 
1 1 1   -2  -20   17 o  289.880   8.3172  966.669   55.213  964.950   78.231  968.376   77.937  289.088   11.830  289.614   11.763 -0.5253601 16.68271 
1 1 1   -2  -20   18 o  535.026   13.071  3307.04  160.317  3344.48  226.871  3269.70  226.575  535.638   18.504  529.518   18.695 6.120728 26.30353 
1 1 1   -2  -20   19 o  452.980   16.255  2387.59  168.521   0.0000   0.0000  2387.59  168.521  ?   ?   452.980   16.255 0.000000 16.25479 
1 1 1   -2  -20   20 o  267.275   7.9408  822.598   48.601  822.042   68.941  823.147   68.524  266.557   11.308  266.754   11.231 -0.1961365 15.93716 
1 1 1   -2  -20   21 o  609.434   14.711  4317.94  205.529  3983.06  290.664  4652.81  290.659  580.011   21.900  628.423   20.202 -48.41150 29.79460 
1 1 1   -2  -20   22 o  103.394   6.1237  123.300   14.450  150.398   20.978   98.839   19.932  113.992   8.0802   92.062   9.5842 21.93005 12.53579 
1 1 1   -2  -20   23 f  258.254   7.8125  769.118   46.199  763.361   65.431  774.842   65.241  256.482   11.155  258.440   11.037 -1.958160 15.69252 
1 1 1   -2  -20   24 o  157.154   9.0936  286.240   32.621  286.240   32.621   0.0000   0.0000  157.154   9.0936  ?   ?  0.000000 9.093616 
1 1 1   -2  -20   25 o  140.757   6.3157  228.514   20.328  242.102   28.909  215.226   28.589  144.482   8.7693  136.111   9.2167 8.371765 12.72195 
1 1 1   -2  -20   26 o   62.773   10.074   46.809   14.007   46.809   14.007   0.0000   0.0000   62.773   10.074  ?   ?  0.000000 10.07424 
1 1 1   -2  -20   27 o  201.825   6.9934  470.375   32.308  457.400   45.729  483.306   45.651  198.223   10.097  203.864   9.7969 -5.640091 14.06836 
1 1 1   -2  -20   28 o   0.0000   0.0000 -12.6475   2.2790 -16.2449   7.3500 -12.2648   2.3972   13.398   6.6134   0.0000   0.0000 13.39791 6.613411 
1 1 1   -2  -20   29 o  179.181   6.7716  371.191   27.765  372.934   39.085  369.415   39.450  178.841   9.5681  177.949   9.7072 0.8921967 13.63006 
1 1 1   -2  -20   30 o   63.707   10.874   48.743   15.312   0.0000   0.0000   48.743   15.312  ?   ?    63.707   10.874 0.000000 10.87424 
1 1 1   -2  -20   31 o  156.109   9.4290  285.379   33.586   0.0000   0.0000  285.379   33.586  ?   ?   156.109   9.4290 0.000000 9.428960 
1 1 1   -2  -20   32 o  126.737   6.4068  186.418   18.554  196.757   26.002  175.694   26.482  129.510   8.8105  122.107   9.5361 7.402641 12.98314 
1 1 1   -2  -20   33 o  149.274   6.7231  259.392   22.947  274.423   33.141  245.548   31.805  152.382   9.5350  144.042   9.6882 8.340240 13.59323 
1 1 1   -2  -20   34 o  161.101   6.9144  303.375   25.477  342.190   36.006  264.459   36.053  169.814   9.2844  148.409   10.668 21.40483 14.14249 
1 1 1   -2  -20   35 o   16.440   7.7335  -7.6497   7.4775  -8.9966   9.5533  -5.5196   12.014   18.806   8.8129   23.219   10.511 -4.413103 13.71655 
1 1 1   -2  -20   36 o   88.501   11.005   97.018   21.846   97.018   21.846   0.0000   0.0000   88.501   11.005  ?   ?  0.000000 11.00501 
1 1 1   -2  -20   37 o  150.447   10.026  277.929   34.380  277.929   34.380   0.0000   0.0000  150.447   10.026  ?   ?  0.000000 10.02558 
1 1 1   -2  -20   38 o   73.453   7.8499   65.471   13.014   64.472   18.973   66.359   17.883   70.281   12.219   72.003   11.198 -1.722054 16.57446 
1 1 1   -2  -20   39 o   78.225   7.6506   74.586   13.544   61.134   19.710   86.621   18.643   66.907   13.319   82.656   10.045 -15.74914 16.68222 
1 1 1   -2  -20   40 f   79.819   10.851   83.361   19.341   0.0000   0.0000   83.361   19.341  ?   ?    79.819   10.851 0.000000 10.85088 
1 1 1   -2  -20   41 o   25.060   10.178   4.9841   9.1426   29.186   13.636 -14.7828   12.323   45.315   12.647   19.469   9.3696 25.84639 15.73958 
1 1 1   -2  -20   42 o   36.204   10.972   18.036   9.8919   30.689   14.782   7.7751   13.312   45.485   13.324   29.339   12.139 16.14519 18.02431 
1 1 1   -2  -20   43 o   64.847   8.5476   54.495   12.398   50.145   18.061   58.371   17.049   56.875   13.958   63.688   12.120 -6.813290 18.48563 
1 1 1   -2  -20   44 o   35.889   10.540   18.378   9.2403   20.394   15.079   17.165   11.693   36.325   13.530   34.232   12.027 2.092388 18.10334 
1 1 1   -2  -19    1 o  338.336   9.1233  1313.98   70.698  1275.76  100.628  1351.24   99.347  333.109   13.204  342.878   12.661 -9.769440 18.29302 
1 1 1   -2  -19    2 o  668.807   22.447  5155.19  343.668  5155.19  343.668   0.0000   0.0000  668.807   22.447  ?   ?  0.000000 22.44680 
1 1 1   -2  -19    3 o  1032.12   33.719 12345.49  796.752 12345.49  796.752   0.0000   0.0000  1032.12   33.719  ?   ?  0.000000 33.71922 
1 1 1   -2  -19    4 o  337.265   9.0815  1305.72   70.151  1390.35   99.754  1222.91   98.672  347.809   12.531  326.110   13.226 21.69815 18.21997 
1 1 1   -2  -19    5 o  123.797   8.4799  176.606   23.920   0.0000   0.0000  176.606   23.920  ?   ?   123.797   8.4799 0.000000 8.479937 
1 1 1   -2  -19    6 o  697.087   16.360  5584.22  261.433  5771.19  370.223  5398.26  369.224  707.431   22.859  684.034   23.581 23.39655 32.84180 
1 1 1   -2  -19    7 o  988.450   32.335 11328.69  731.711   0.0000   0.0000 11328.69  731.711  ?   ?   988.450   32.335 0.000000 32.33480 
1 1 1   -2  -19    8 o  556.688   19.052  3570.05  242.774   0.0000   0.0000  3570.05  242.774  ?   ?   556.688   19.052 0.000000 19.05162 
1 1 1   -2  -19    9 o  167.115   6.4979  320.748   24.846  290.491   35.198  350.800   35.078  158.814   9.7144  174.645   8.7898 -15.83051 13.10073 
1 1 1   -2  -19   10 o  226.940   7.2937  591.327   37.896  607.221   53.858  575.742   53.332  229.786   10.250  223.725   10.427 6.060883 14.62159 
1 1 1   -2  -19   11 o  854.004   19.800  8404.79  387.630  8271.77  548.466  8537.55  547.919  844.373   28.375  858.020   27.893 -13.64606 39.78891 
1 1 1   -2  -19   12 o  708.654   16.652  5780.89  270.516  5895.37  382.824  5666.72  382.311  713.772   23.428  699.653   23.871 14.11963 33.44674 
1 1 1   -2  -19   13 o  485.719   12.008  2711.12  133.707  2624.38  189.293  2797.49  188.887  476.916   17.343  492.521   16.754 -15.60501 24.11345 
1 1 1   -2  -19   14 o  324.900   8.9223  1212.87   66.391  1204.53   94.080  1221.15   93.704  323.378   12.716  325.623   12.577 -2.244843 17.88453 
1 1 1   -2  -19   15 o  542.331   18.769  3404.72  233.000  3404.72  233.000   0.0000   0.0000  542.331   18.769  ?   ?  0.000000 18.76929 
1 1 1   -2  -19   16 o  353.324   13.412  1440.48  108.440  1440.48  108.440   0.0000   0.0000  353.324   13.412  ?   ?  0.000000 13.41242 
1 1 1   -2  -19   17 o  334.691   9.1059  1288.57   69.802  1237.65   98.733  1339.45   98.695  327.364   13.183  340.680   12.659 -13.31595 18.27716 
1 1 1   -2  -19   18 o   92.714   6.1217   99.102   12.938   95.311   18.840  102.486   17.800   90.574   9.2010   94.062   8.3412 -3.487602 12.41905 
1 1 1   -2  -19   19 o  422.607   10.798  2059.38  104.528  1968.70  147.839  2150.02  147.811  411.829   15.688  430.633   14.996 -18.80341 21.70205 
1 1 1   -2  -19   20 o  545.767   19.036  3483.01  237.802   0.0000   0.0000  3483.01  237.802  ?   ?   545.767   19.036 0.000000 19.03598 
1 1 1   -2  -19   21 o  101.909   8.6828  120.426   20.092   0.0000   0.0000  120.426   20.092  ?   ?   101.909   8.6828 0.000000 8.682778 
1 1 1   -2  -19   22 o  117.403   6.1521  158.818   16.500  161.361   23.496  156.344   23.176  118.032   8.7458  116.169   8.7674 1.862396 12.38365 
1 1 1   -2  -19   23 o  209.139   7.0570  503.785   33.786  513.623   47.888  494.036   47.673  210.676   9.9436  206.580   10.097 4.095566 14.17140 
1 1 1   -2  -19   24 o  106.141   6.1573  129.986   14.918  137.554   21.295  122.694   20.904  108.868   8.6025  102.724   8.9668 6.144341 12.42598 
1 1 1   -2  -19   25 o  107.589   6.0003  133.554   14.741  118.358   20.874  148.670   20.819  100.806   9.1316  113.247   8.0722 -12.44141 12.18795 
1 1 1   -2  -19   26 o  302.656   8.5752  1059.16   59.437  1012.35   83.957  1106.19   84.156  294.463   12.466  308.061   11.939 -13.59827 17.26069 
1 1 1   -2  -19   27 o   40.555   10.535   19.809   9.8808   19.809   9.8808   0.0000   0.0000   40.555   10.535  ?   ?  0.000000 10.53458 
1 1 1   -2  -19   28 o   99.130   6.2366  113.646   14.101   94.161   20.062  132.670   19.823   89.536   9.9416  106.822   8.1566 -17.28642 12.85950 
1 1 1   -2  -19   29 o  189.488   9.7107  418.206   42.042   0.0000   0.0000  418.206   42.042  ?   ?   189.488   9.7107 0.000000 9.710709 
1 1 1   -2  -19   30 o   98.271   6.4840  111.932   14.526  109.898   19.339  114.565   22.003   96.920   8.8000   98.725   9.8533 -1.805145 13.21083 
1 1 1   -2  -19   31 o  152.687   9.6206  272.778   33.503   0.0000   0.0000  272.778   33.503  ?   ?   152.687   9.6206 0.000000 9.620554 
1 1 1   -2  -19   32 o   85.635   10.414   87.222   20.025   0.0000   0.0000   87.222   20.025  ?   ?    85.635   10.414 0.000000 10.41420 
1 1 1   -2  -19   33 o  193.708   7.0646  436.339   31.319  426.832   43.561  446.512   45.060  190.210   10.025  194.493   10.141 -4.282623 14.26027 
1 1 1   -2  -19   34 o   86.484   7.0502   87.688   13.857   73.093   20.361  100.278   18.911   77.309   11.867   91.872   9.0987 -14.56280 14.95386 
1 1 1   -2  -19   35 o   37.029   11.470   16.668   10.736   18.085   16.025   15.514   14.461   39.840   14.073   37.421   13.354 2.419674 19.40043 
1 1 1   -2  -19   36 o  134.447   6.8570  212.592   21.065  224.380   30.151  201.352   29.441  136.428   9.7038  128.986   10.036 7.441849 13.95982 
1 1 1   -2  -19   37 o   89.484   10.907   99.519   21.913   99.519   21.913   0.0000   0.0000   89.484   10.907  ?   ?  0.000000 10.90723 
1 1 1   -2  -19   38 o   45.314   13.985   27.455   15.978   27.455   15.978   0.0000   0.0000   45.314   13.985  ?   ?  0.000000 13.98542 
1 1 1   -2  -19   39 o   83.363   7.4439   84.017   14.076  105.862   20.421   64.241   19.430   91.950   9.8405   69.527   12.656 22.42289 16.03189 
1 1 1   -2  -19   40 o   26.232   10.329   6.2037   9.1229   6.4084   13.759   6.0431   12.187   29.666   12.313   28.387   11.666 1.278643 16.96254 
1 1 1   -2  -19   41 o   88.566   10.429  102.066   20.769   0.0000   0.0000  102.066   20.769  ?   ?    88.566   10.429 0.000000 10.42884 
1 1 1   -2  -19   42 o   37.180   10.851   18.806   9.8206   7.1260   14.610   28.432   13.264   29.956   12.580   44.691   12.474 -14.73485 17.71552 
1 1 1   -2  -19   43 o   25.477   10.261   6.0081   9.2044   11.922   13.894   1.3830   12.287   31.726   12.665   25.091   11.037 6.635223 16.79988 
1 1 1   -2  -19   44 o   41.306   10.791   24.270   10.329   23.434   15.393   24.955   13.930   38.656   13.779   40.147   13.138 -1.490959 19.03885 
1 1 1   -2  -19   45 o   32.277   10.836   14.673   9.4590   14.377   14.165   14.911   12.708   32.503   12.849   32.613   12.362 -0.1103325 17.83020 
1 1 1   -2  -18    1 o  289.616   11.764  964.041   77.941  964.041   77.941   0.0000   0.0000  289.616   11.764  ?   ?  0.000000 11.76377 
1 1 1   -2  -18    2 o  103.097   5.8331  122.254   13.730  107.827   19.505  136.424   19.330   96.551   8.9129  108.791   7.8026 -12.24051 11.84570 
1 1 1   -2  -18    3 o  299.304   11.998  1029.64   82.158  1029.64   82.158   0.0000   0.0000  299.304   11.998  ?   ?  0.000000 11.99830 
1 1 1   -2  -18    5 o  591.691   14.154  4019.59  191.986  3988.37  271.959  4050.60  271.062  588.541   20.187  593.150   19.963 -4.608826 28.39072 
1 1 1   -2  -18    6 o  312.211   8.6736  1118.87   62.019  1037.14   87.987  1199.58   87.432  300.322   12.810  323.095   11.824 -22.77310 17.43271 
1 1 1   -2  -18    7 o  753.312   17.605  6522.55  304.024  6205.61  430.326  6838.40  429.586  733.210   25.641  769.985   24.368 -36.77545 35.37315 
1 1 1   -2  -18    8 o  368.660   13.721  1562.72  115.756   0.0000   0.0000  1562.72  115.756  ?   ?   368.660   13.721 0.000000 13.72069 
1 1 1   -2  -18    9 o  302.172   12.015  1049.74   83.063   0.0000   0.0000  1049.74   83.063  ?   ?   302.172   12.015 0.000000 12.01496 
1 1 1   -2  -18   10 o  876.176   20.241  8837.58  406.556  9083.84  575.257  8591.84  574.657  886.015   28.358  861.434   29.142 24.58118 40.66241 
1 1 1   -2  -18   11 o  189.922   6.7886  414.197   29.509  363.905   41.692  464.684   41.773  177.776   10.274  201.046   9.0870 -23.26987 13.71587 
1 1 1   -2  -18   12 o  1125.73   25.797 14650.36  665.747 14631.23  941.713 14669.47  941.306  1119.54   36.742  1121.04   36.677 -1.499512 51.91538 
1 1 1   -2  -18   13 o  193.073   6.8577  428.108   30.305  413.968   42.953  442.123   42.762  189.649   9.9142  196.038   9.5439 -6.388565 13.76141 
1 1 1   -2  -18   14 o  192.940   6.8436  427.561   30.222  441.700   42.862  413.583   42.618  195.921   9.5722  189.546   9.8417 6.375748 13.72906 
1 1 1   -2  -18   15 o  265.457   7.9043  809.430   48.048  820.899   68.073  798.044   67.827  267.055   11.144  263.292   11.263 3.762390 15.84448 
1 1 1   -2  -18   16 o  268.108   11.255  827.872   69.021  827.872   69.021   0.0000   0.0000  268.108   11.255  ?   ?  0.000000 11.25480 
1 1 1   -2  -18   17 o  287.052   11.741  949.778   77.100  949.778   77.100   0.0000   0.0000  287.052   11.741  ?   ?  0.000000 11.74125 
1 1 1   -2  -18   18 o  444.478   11.217  2275.60  114.202  2338.08  161.609  2213.28  161.403  449.494   15.708  437.205   16.131 12.28964 22.51567 
1 1 1   -2  -18   19 f  240.180   7.4976  663.338   41.231  654.515   58.489  672.053   58.133  238.174   10.740  241.380   10.531 -3.206299 15.04139 
1 1 1   -2  -18   20 o  372.938   9.8344  1602.40   84.005  1648.47  118.865  1556.44  118.737  377.345   13.764  366.540   14.157 10.80444 19.74537 
1 1 1   -2  -18   21 o  318.848   12.539  1176.76   91.474   0.0000   0.0000  1176.76   91.474  ?   ?   318.848   12.539 0.000000 12.53904 
1 1 1   -2  -18   22 o  126.812   8.7673  186.048   25.330   0.0000   0.0000  186.048   25.330  ?   ?   126.812   8.7673 0.000000 8.767288 
1 1 1   -2  -18   23 o  279.159   8.1379  897.982   52.023  865.869   73.499  930.224   73.646  273.333   11.757  283.429   11.358 -10.09601 16.34712 
1 1 1   -2  -18   24 o  382.043   10.036  1687.10   87.822  1763.77  124.232  1610.51  124.166  389.129   13.949  371.529   14.607 17.60028 20.19744 
1 1 1   -2  -18   25 o  343.070   9.3045  1360.34   73.110  1427.75  103.422  1293.00  103.364  350.144   12.907  332.911   13.572 17.23306 18.72931 
1 1 1   -2  -18   26 o   90.634   8.9539   95.811   18.361   95.811   18.361   0.0000   0.0000   90.634   8.9539  ?   ?  0.000000 8.953941 
1 1 1   -2  -18   27 o  107.198   6.0697  132.671   14.855  129.677   21.330  135.492   20.701  105.538   8.8989  107.979   8.4295 -2.440231 12.25751 
1 1 1   -2  -18   29 o  175.130   6.6704  354.140   26.731  369.233   37.906  339.209   37.702  178.218   9.3103  170.702   9.6741 7.515564 13.42646 
1 1 1   -2  -18   30 o   90.107   6.2257   94.045   12.781  114.886   18.604   75.417   17.589   99.277   8.2490   79.970   9.7988 19.30728 12.80867 
1 1 1   -2  -18   31 o   54.856   12.764   36.809   15.748   0.0000   0.0000   36.809   15.748  ?   ?    54.856   12.764 0.000000 12.76383 
1 1 1   -2  -18   32 o   64.689   12.346   50.904   17.641   0.0000   0.0000   50.904   17.641  ?   ?    64.689   12.346 0.000000 12.34570 
1 1 1   -2  -18   33 o   62.302   12.587   47.653   17.357   0.0000   0.0000   47.653   17.357  ?   ?    62.302   12.587 0.000000 12.58667 
1 1 1   -2  -18   34 o   77.702   6.7757   70.641   11.949   74.081   16.371   66.719   17.480   78.923   9.2218   74.433   10.539 4.490227 14.00366 
1 1 1   -2  -18   35 o  174.145   7.0379  354.503   28.039  387.190   39.939  322.737   39.372  180.460   9.6897  164.187   10.516 16.27228 14.29934 
1 1 1   -2  -18   36 o   65.596   12.905   54.528   18.714   54.528   18.714   0.0000   0.0000   65.596   12.905  ?   ?  0.000000 12.90472 
1 1 1   -2  -18   37 f   75.889   7.4027   68.592   12.715   69.144   19.433   68.179   16.814   74.145   11.831   74.490   10.107 -0.3447876 15.55969 
1 1 1   -2  -18   38 o   77.533   11.340   75.888   19.559   75.888   19.559   0.0000   0.0000   77.533   11.340  ?   ?  0.000000 11.33986 
1 1 1   -2  -18   39 o   30.022   12.355   6.1851   13.691   6.1851   13.691   0.0000   0.0000   30.022   12.355  ?   ?  0.000000 12.35479 
1 1 1   -2  -18   40 o   48.190   13.804   32.434   16.031   32.434   16.031   0.0000   0.0000   48.190   13.804  ?   ?  0.000000 13.80438 
1 1 1   -2  -18   41 o   89.703   7.2210   97.946   14.724  104.984   21.300   91.506   20.377   90.082   10.512   83.729   10.873 6.353012 15.12295 
1 1 1   -2  -18   42 o   51.801   12.726   37.846   15.001   0.0000   0.0000   37.846   15.001  ?   ?    51.801   12.726 0.000000 12.72554 
1 1 1   -2  -18   43 o   44.618   10.387   26.989   10.425   34.418   15.552   20.928   14.048   48.073   13.539   38.192   13.198 9.880714 18.90719 
1 1 1   -2  -18   44 o   41.973   10.519   24.560   10.100   12.505   15.065   34.402   13.612   32.190   13.069   48.416   12.255 -16.22632 17.91603 
1 1 1   -2  -18   45 f   18.405   8.4537  -3.6336   8.1416  -4.7399   12.647  -2.8506   10.639   22.463   10.396   21.421   9.7728 1.042210 14.26799 
1 1 1   -2  -17    1 o  705.924   16.608  5723.83  268.763  5328.35  380.712  6116.73  379.468  679.841   24.468  728.738   22.742 -48.89685 33.40510 
1 1 1   -2  -17    2 f  199.273   6.7935  455.850   30.989  465.061   44.256  446.989   43.406  201.128   9.6264  197.172   9.6321 3.955872 13.61786 
1 1 1   -2  -17    3 o  798.536   26.324  7355.46  481.226   0.0000   0.0000  7355.46  481.226  ?   ?   798.536   26.324 0.000000 26.32385 
1 1 1   -2  -17    4 o  212.842   10.003  520.803   48.671  520.803   48.671   0.0000   0.0000  212.842   10.003  ?   ?  0.000000 10.00296 
1 1 1   -2  -17    5 o  1020.96   33.321 12062.95  778.823 12062.95  778.823   0.0000   0.0000  1020.96   33.321  ?   ?  0.000000 33.32077 
1 1 1   -2  -17    6 o  1088.77   24.959 13654.24  622.961 12445.36  881.353 14861.20  880.648  1035.73   37.180  1133.03   33.943 -97.29712 50.34365 
1 1 1   -2  -17    7 o  497.051   12.219  2835.28  139.229  2700.92  197.180  2968.88  196.621  484.480   17.784  508.067   16.905 -23.58688 24.53657 
1 1 1   -2  -17    8 o  921.101   21.255  9761.83  448.807  8946.92  634.964 10575.42  634.454  879.266   31.553  956.740   28.961 -77.47363 42.82850 
1 1 1   -2  -17    9 o  375.476   9.8285  1618.46   84.527  1672.71  119.831  1564.73  119.249  381.448   13.726  368.881   14.128 12.56732 19.69762 
1 1 1   -2  -17   10 o  587.094   19.960  3970.07  268.247   0.0000   0.0000  3970.07  268.247  ?   ?   587.094   19.960 0.000000 19.95994 
1 1 1   -2  -17   11 o  745.581   17.453  6391.23  298.305  5641.80  421.978  7139.87  421.755  698.649   26.394  786.739   23.411 -88.09039 35.28069 
1 1 1   -2  -17   12 o  281.523   8.1579  909.867   52.594  934.611   74.515  885.305   74.243  285.117   11.424  277.461   11.698 7.656036 16.35091 
1 1 1   -2  -17   13 o  1188.83   27.206 16347.30  741.440 16103.76  1048.68 16590.73  1048.43  1173.74   39.028  1191.72   38.427 -17.98535 54.77032 
1 1 1   -2  -17   14 o  548.945   13.287  3462.53  167.208  3540.91  236.568  3384.28  236.366  554.156   18.649  541.675   19.065 12.48151 26.66875 
1 1 1   -2  -17   15 o  397.880   10.282  1818.89   93.701  1728.77  132.489  1909.07  132.538  387.374   14.947  407.196   14.220 -19.82242 20.63102 
1 1 1   -2  -17   16 o  194.240   6.8514  433.394   30.461  424.441   43.247  442.208   42.911  191.997   9.8586  196.009   9.5788 -4.011490 13.74573 
1 1 1   -2  -17   17 o  769.300   25.738  6897.97  453.267  6897.97  453.267   0.0000   0.0000  769.300   25.738  ?   ?  0.000000 25.73774 
1 1 1   -2  -17   18 o  301.921   12.081  1050.90   83.451  1050.90   83.451   0.0000   0.0000  301.921   12.081  ?   ?  0.000000 12.08139 
1 1 1   -2  -17   19 o  318.022   8.8119  1163.25   64.181  1194.76   90.821  1131.81   90.711  321.781   12.335  313.119   12.663 8.661774 17.67791 
1 1 1   -2  -17   20 o  234.035   7.4133  629.840   39.723  584.310   56.203  675.285   56.151  224.975   10.930  242.008   10.144 -17.03268 14.91176 
1 1 1   -2  -17   21 f   78.788   6.0339   71.690   10.815   62.179   15.427   80.885   15.167   72.898   9.4535   83.497   8.0226 -10.59841 12.39878 
1 1 1   -2  -17   22 o  325.089   12.723  1223.82   94.632   0.0000   0.0000  1223.82   94.632  ?   ?   325.089   12.723 0.000000 12.72264 
1 1 1   -2  -17   23 o  150.035   9.0130  260.223   30.857   0.0000   0.0000  260.223   30.857  ?   ?   150.035   9.0130 0.000000 9.013018 
1 1 1   -2  -17   24 o  222.462   7.2510  569.910   36.930  615.360   52.299  524.711   52.154  230.714   9.9113  212.851   10.723 17.86273 14.60195 
1 1 1   -2  -17   25 o  281.352   11.650  918.742   74.978  918.742   74.978   0.0000   0.0000  281.352   11.650  ?   ?  0.000000 11.65006 
1 1 1   -2  -17   26 o  138.321   6.2690  220.536   19.827  227.803   28.114  213.345   27.966  140.214   8.7906  135.630   9.0462 4.584061 12.61381 
1 1 1   -2  -17   27 o  154.975   6.4140  276.924   22.738  247.848   32.161  305.983   32.151  146.039   9.6607  162.535   8.6602 -16.49622 12.97410 
1 1 1   -2  -17   28 o  269.897   8.0205  841.805   49.570  864.156   70.084  819.430   70.121  272.396   11.247  265.122   11.565 7.274750 16.13241 
1 1 1   -2  -17   29 o  161.886   9.2769  304.562   34.284  304.562   34.284   0.0000   0.0000  161.886   9.2769  ?   ?  0.000000 9.276883 
1 1 1   -2  -17   30 o  174.618   9.4822  354.850   37.815  354.850   37.815   0.0000   0.0000  174.618   9.4822  ?   ?  0.000000 9.482235 
1 1 1   -2  -17   31 o  114.100   6.2732  150.596   16.345  144.060   23.009  157.255   23.224  111.021   9.1209  116.103   8.7911 -5.081161 12.66783 
1 1 1   -2  -17   32 o   69.266   7.1703   56.070   11.221   49.105   14.214   67.588   18.280   64.169   9.9876   75.270   10.912 -11.10134 14.79240 
1 1 1   -2  -17   33 o  154.292   9.7370  279.448   34.265   0.0000   0.0000  279.448   34.265  ?   ?   154.292   9.7370 0.000000 9.736961 
1 1 1   -2  -17   34 o   53.590   13.313   35.734   16.282   0.0000   0.0000   35.734   16.282  ?   ?    53.590   13.313 0.000000 13.31279 
1 1 1   -2  -17   35 o   29.154   10.254   9.0198   8.5015   4.8386   10.801   15.829   13.783   27.746   11.136   37.626   13.069 -9.880510 17.17017 
1 1 1   -2  -17   36 o  136.196   6.8322  217.231   21.264  222.992   30.511  211.791   29.650  136.474   9.8178  133.001   9.7933 3.473129 13.86715 
1 1 1   -2  -17   37 o   34.198   13.204   10.892   14.673   10.892   14.673   0.0000   0.0000   34.198   13.204  ?   ?  0.000000 13.20366 
1 1 1   -2  -17   38 f   61.899   8.0096   46.275   11.099   50.493   15.415   41.734   15.995   63.367   11.011   56.736   12.623 6.630798 16.75080 
1 1 1   -2  -17   39 o   74.518   11.413   70.702   18.876   70.702   18.876   0.0000   0.0000   74.518   11.413  ?   ?  0.000000 11.41264 
1 1 1   -2  -17   40 o   23.159   10.589  -5.8136   12.580  -5.8136   12.580   0.0000   0.0000   23.159   10.589  ?   ?  0.000000 10.58897 
1 1 1   -2  -17   41 o  130.053   6.8828  203.634   20.447  204.960   29.210  202.360   28.632  127.033   10.114  126.403   9.9613 0.6292343 14.19567 
1 1 1   -2  -17   42 o   47.716   9.8628   29.757   10.432   44.163   15.564   18.007   14.056   56.615   12.341   36.815   13.162 19.80002 18.04299 
1 1 1   -2  -17   43 o   30.906   12.040   10.775   12.283   0.0000   0.0000   10.775   12.283  ?   ?    30.906   12.040 0.000000 12.03974 
1 1 1   -2  -17   44 o   14.263   6.9686 -12.4862   7.5210  -1.8311   11.820 -19.7349   9.7492   23.225   10.478   15.174   7.5133 8.050734 12.89324 
1 1 1   -2  -17   45 o   24.643   10.991   0.4689   12.602   0.4689   12.602   0.0000   0.0000   24.643   10.991  ?   ?  0.000000 10.99086 
1 1 1   -2  -16    1 o  747.116   17.504  6414.43  299.792  5873.14  424.529  6952.89  423.414  713.333   26.004  776.639   23.810 -63.30627 35.25811 
1 1 1   -2  -16    2 o  155.988   8.7436  279.956   31.142   0.0000   0.0000  279.956   31.142  ?   ?   155.988   8.7436 0.000000 8.743631 
1 1 1   -2  -16    3 o  579.013   13.899  3848.89  184.490  3728.94  261.363  3968.00  260.457  569.082   20.065  587.150   19.377 -18.06775 27.89419 
1 1 1   -2  -16    4 o  421.130   10.726  2036.03  103.465  1870.72  146.654  2199.85  145.992  403.269   15.895  437.474   14.578 -34.20514 21.56720 
1 1 1   -2  -16    5 o  519.086   17.989  3100.08  213.737  3100.08  213.737   0.0000   0.0000  519.086   17.989  ?   ?  0.000000 17.98866 
1 1 1   -2  -16    6 o  991.133   32.378 11363.15  734.678 11363.15  734.678   0.0000   0.0000  991.133   32.378  ?   ?  0.000000 32.37794 
1 1 1   -2  -16    7 o  762.924   17.784  6687.96  311.035  6626.22  440.144  6749.54  439.596  758.021   25.365  765.098   25.097 -7.077026 35.68232 
1 1 1   -2  -16    8 o  852.235   19.735  8350.41  385.559  7774.29  545.459  8925.70  545.065  820.357   29.050  879.520   27.066 -59.16333 39.70468 
1 1 1   -2  -16    9 o  1042.63   23.904 12517.87  571.349 11704.62  808.199 13330.35  807.821  1004.92   35.136  1073.25   32.872 -68.32794 48.11591 
1 1 1   -2  -16   10 f  762.700   17.782  6685.57  310.901  6701.33  439.868  6669.84  439.493  762.162   25.210  760.359   25.249 1.802551 35.67967 
1 1 1   -2  -16   11 o  173.711   9.3006  347.138   36.902   0.0000   0.0000  347.138   36.902  ?   ?   173.711   9.3006 0.000000 9.300631 
1 1 1   -2  -16   12 o  475.541   16.713  2602.25  181.909   0.0000   0.0000  2602.25  181.909  ?   ?   475.541   16.713 0.000000 16.71256 
1 1 1   -2  -16   13 o  594.343   14.223  4057.67  193.789  3909.48  274.133  4205.70  273.985  582.350   20.566  604.158   19.809 -21.80774 28.55486 
1 1 1   -2  -16   14 o  312.698   8.6988  1122.66   62.296  1031.94   88.036  1213.64   88.164  299.479   12.853  324.906   11.857 -25.42657 17.48668 
1 1 1   -2  -16   15 o  146.029   6.3701  245.026   21.273  240.164   30.077  249.893   30.093  144.380   9.1341  147.301   8.9539 -2.921051 12.79080 
1 1 1   -2  -16   16 o  544.878   13.210  3412.62  165.012  3463.44  233.381  3361.81  233.345  547.855   18.609  539.693   18.890 8.161926 26.51648 
1 1 1   -2  -16   17 o  362.607   9.6097  1510.88   79.811  1456.06  112.871  1565.70  112.868  355.475   13.877  368.702   13.376 -13.22714 19.27418 
1 1 1   -2  -16   18 o  525.160   18.252  3190.56  219.397  3190.56  219.397   0.0000   0.0000  525.160   18.252  ?   ?  0.000000 18.25157 
1 1 1   -2  -16   19 o   60.154   10.340   42.779   13.745   42.779   13.745   0.0000   0.0000   60.154   10.340  ?   ?  0.000000 10.33977 
1 1 1   -2  -16   20 o   76.846   6.2949   68.236   10.992   84.862   16.140   53.854   15.012   85.537   8.3369   67.710   9.9695 17.82651 12.99595 
1 1 1   -2  -16   21 o  243.608   7.5531  682.502   42.130  774.369   59.715  591.459   59.447  259.177   10.070  226.245   11.499 32.93205 15.28513 
1 1 1   -2  -16   22 o  233.327   7.4009  626.309   39.536  637.244   55.912  615.372   55.914  234.941   10.407  230.836   10.594 4.105209 14.85083 
1 1 1   -2  -16   23 o  263.927   11.208  805.466   67.661   0.0000   0.0000  805.466   67.661  ?   ?   263.927   11.208 0.000000 11.20845 
1 1 1   -2  -16   25 o  246.116   7.5782  697.839   42.706  704.966   60.370  690.699   60.420  246.753   10.698  244.210   10.819 2.542267 15.21503 
1 1 1   -2  -16   26 o  190.857   6.7934  419.664   29.676  450.943   42.123  388.842   41.814  197.412   9.3343  183.153   9.9967 14.25906 13.67710 
1 1 1   -2  -16   28 o  250.416   7.6939  723.967   44.116  742.548   62.354  705.343   62.425  252.743   10.787  246.221   11.088 6.522171 15.46903 
1 1 1   -2  -16   29 o  181.424   6.7207  379.782   27.903  414.209   39.490  345.456   39.433  188.959   9.1435  172.312   10.026 16.64699 13.56913 
1 1 1   -2  -16   30 o  195.728   9.8424  445.677   44.020  445.677   44.020   0.0000   0.0000  195.728   9.8424  ?   ?  0.000000 9.842365 
1 1 1   -2  -16   31 f  153.122   9.1629  272.974   32.017  272.974   32.017   0.0000   0.0000  153.122   9.1629  ?   ?  0.000000 9.162912 
1 1 1   -2  -16   32 o  105.370   6.2769  128.539   15.094  117.604   21.278  139.613   21.414  100.146   9.3773  109.368   8.6102 -9.221741 12.73062 
1 1 1   -2  -16   33 o   74.430   6.9852   64.644   11.779   58.764   16.290   71.089   17.054   70.148   10.448   77.449   9.8260 -7.300331 14.34257 
1 1 1   -2  -16   34 o  115.137   9.7486  156.370   25.489   0.0000   0.0000  156.370   25.489  ?   ?   115.137   9.7486 0.000000 9.748580 
1 1 1   -2  -16   35 o  143.876   9.7173  244.878   31.862   0.0000   0.0000  244.878   31.862  ?   ?   143.876   9.7173 0.000000 9.717266 
1 1 1   -2  -16   36 o   66.862   7.3654   52.870   11.103   47.923   14.451   59.997   17.346   62.663   10.426   69.982   11.189 -7.319309 15.29333 
1 1 1   -2  -16   37 o   34.538   11.016   14.317   9.8320   7.6582   15.022   19.307   13.004   32.633   13.121   39.689   12.670 -7.055927 18.23948 
1 1 1   -2  -16   38 o   73.256   7.7413   64.194   12.804   53.250   18.689   73.875   17.577   64.211   13.139   77.554   10.129 -13.34241 16.58992 
1 1 1   -2  -16   39 o   92.514   7.0612  101.877   14.862  112.901   21.469   91.731   20.596   95.752   9.9243   85.742   10.711 10.00926 14.60196 
1 1 1   -2  -16   40 o   51.833   13.407   36.430   16.050   36.430   16.050   0.0000   0.0000   51.833   13.407  ?   ?  0.000000 13.40737 
1 1 1   -2  -16   41 o  105.985   10.329  142.585   24.778  142.585   24.778   0.0000   0.0000  105.985   10.329  ?   ?  0.000000 10.32921 
1 1 1   -2  -16   42 o   91.351   7.1913  101.486   14.938  111.799   21.480   91.827   20.789   93.296   10.210   83.682   11.111 9.614029 15.08970 
1 1 1   -2  -16   43 o   44.665   10.206   26.500   10.221   29.163   15.317   24.363   13.724   44.825   13.667   41.464   12.988 3.361557 18.85398 
1 1 1   -2  -16   45 o   36.214   10.766   18.418   9.5928   17.157   14.258   19.460   12.967   34.854   13.121   36.478   12.676 -1.623764 18.24366 
1 1 1   -2  -16   46 o   47.948   12.996   35.031   14.639   0.0000   0.0000   35.031   14.639  ?   ?    47.948   12.996 0.000000 12.99582 
1 1 1   -2  -15    1 o   82.401   7.9115   78.594   14.761   0.0000   0.0000   78.594   14.761  ?   ?    82.401   7.9115 0.000000 7.911541 
1 1 1   -2  -15    2 o  1079.55   24.785 13441.92  613.372 12518.51  867.902 14363.36  866.978  1037.42   36.551  1112.38   34.038 -74.96472 49.94550 
1 1 1   -2  -15    3 o  848.909   19.643  8291.74  382.262  8383.32  541.033  8200.46  540.168  851.532   27.753  842.114   28.020 9.418274 39.43745 
1 1 1   -2  -15    4 o  612.511   14.610  4308.98  205.145  4084.88  290.474  4531.99  289.765  595.316   21.319  627.267   20.177 -31.95056 29.35316 
1 1 1   -2  -15    5 o  759.004   17.706  6621.87  308.075  6561.38  436.014  6682.17  435.353  754.018   25.260  760.989   24.989 -6.971558 35.53212 
1 1 1   -2  -15    6 o  685.005   22.918  5408.45  359.389  5408.45  359.389   0.0000   0.0000  685.005   22.918  ?   ?  0.000000 22.91837 
1 1 1   -2  -15    7 f  401.508   14.657  1853.46  134.685  1853.46  134.685   0.0000   0.0000  401.508   14.657  ?   ?  0.000000 14.65732 
1 1 1   -2  -15    8 o  741.527   17.358  6317.47  295.071  5510.67  417.431  7123.20  417.156  691.002   26.400  786.340   23.167 -95.33746 35.12348 
1 1 1   -2  -15    9 o  413.461   10.573  1962.44  100.133  1762.76  141.698  2161.63  141.520  391.462   15.822  433.692   14.254 -42.23019 21.29586 
1 1 1   -2  -15   10 o  1170.78   26.762 15800.14  718.281 13059.27  1015.85 18540.44  1015.75  1059.30   41.915  1265.24   35.053 -205.9435 54.64093 
1 1 1   -2  -15   11 o  369.309   9.7222  1565.62   82.239  1602.36  116.399  1529.00  116.208  373.360   13.622  364.677   13.926 8.682983 19.48077 
1 1 1   -2  -15   12 o  1119.73   36.487 14554.03  935.347   0.0000   0.0000 14554.03  935.347  ?   ?   1119.73   36.487 0.000000 36.48710 
1 1 1   -2  -15   13 o  613.255   20.752  4333.24  291.318   0.0000   0.0000  4333.24  291.318  ?   ?   613.255   20.752 0.000000 20.75168 
1 1 1   -2  -15   14 o   73.569   6.5156   62.552   10.875   72.288   15.378   52.810   15.382   78.913   8.6418   67.062   10.337 11.85162 13.47374 
1 1 1   -2  -15   15 o  381.663   9.9594  1672.77   87.064  1546.63  123.097  1799.03  123.158  366.571   14.678  395.505   13.604 -28.93414 20.01275 
1 1 1   -2  -15   16 o  249.412   7.6478  714.263   43.676  698.120   61.723  730.453   61.811  246.346   10.957  252.016   10.723 -5.669800 15.33110 
1 1 1   -2  -15   17 f  397.571   10.281  1816.11   93.619  1861.06  132.396  1771.16  132.398  402.007   14.389  392.116   14.755 9.890350 20.60997 
1 1 1   -2  -15   18 o  203.225   6.9657  474.417   32.404  462.934   45.956  485.773   45.698  200.513   10.029  205.438   9.7309 -4.925095 13.97430 
1 1 1   -2  -15   19 o  235.307   10.501  637.683   56.500  637.683   56.500   0.0000   0.0000  235.307   10.501  ?   ?  0.000000 10.50055 
1 1 1   -2  -15   20 o  290.363   11.808  972.140   78.437  972.140   78.437   0.0000   0.0000  290.363   11.808  ?   ?  0.000000 11.80823 
1 1 1   -2  -15   21 o  311.572   8.6917  1116.70   62.021  1200.90   87.778  1032.75   87.644  322.622   11.889  298.988   12.817 23.63379 17.48173 
1 1 1   -2  -15   22 o  168.288   6.5097  325.706   25.066  306.546   35.607  344.532   35.294  162.932   9.5751  172.842   8.9377 -9.910400 13.09832 
1 1 1   -2  -15   23 o  345.320   13.236  1380.98  104.584  1380.98  104.584   0.0000   0.0000  345.320   13.236  ?   ?  0.000000 13.23580 
1 1 1   -2  -15   24 o  130.537   8.7915  197.068   26.155   0.0000   0.0000  197.068   26.155  ?   ?   130.537   8.7915 0.000000 8.791509 
1 1 1   -2  -15   25 o   45.375   10.580   24.721   10.802   0.0000   0.0000   24.721   10.802  ?   ?    45.375   10.580 0.000000 10.57975 
1 1 1   -2  -15   26 o  212.969   10.105  525.111   49.195   0.0000   0.0000  525.111   49.195  ?   ?   212.969   10.105 0.000000 10.10520 
1 1 1   -2  -15   27 o  102.697   6.1134  121.709   14.327  124.319   20.337  119.137   20.188  103.450   8.6545  101.235   8.7859 2.214920 12.33259 
1 1 1   -2  -15   28 o  224.150   7.2824  579.541   37.371  605.723   52.841  553.339   52.861  228.504   10.112  218.251   10.597 10.25301 14.64775 
1 1 1   -2  -15   29 f  154.821   6.4235  276.468   22.749  289.008   32.215  263.995   32.128  157.846   8.9394  150.755   9.3424 7.091385 12.93032 
1 1 1   -2  -15   30 o  453.080   11.523  2392.14  119.586  2505.26  169.048  2278.83  169.192  460.161   16.050  438.127   16.877 22.03369 23.29002 
1 1 1   -2  -15   31 o  128.121   8.9137  191.065   26.017  191.065   26.017   0.0000   0.0000  128.121   8.9137  ?   ?  0.000000 8.913718 
1 1 1   -2  -15   32 o  130.730   9.0633  199.318   26.994  199.318   26.994   0.0000   0.0000  130.730   9.0633  ?   ?  0.000000 9.063310 
1 1 1   -2  -15   33 o   79.732   6.5784   73.909   11.917   66.645   17.013   80.907   16.699   74.929   10.166   82.980   8.9180 -8.050804 13.52347 
1 1 1   -2  -15   34 o   38.936   9.9352   18.415   8.8960   22.505   11.295   11.733   14.438   42.952   11.315   35.449   13.233 7.502560 17.41089 
1 1 1   -2  -15   35 o  131.555   9.6053  204.239   28.768   0.0000   0.0000  204.239   28.768  ?   ?   131.555   9.6053 0.000000 9.605280 
1 1 1   -2  -15   36 o  108.327   9.7894  139.868   24.048   0.0000   0.0000  139.868   24.048  ?   ?   108.327   9.7894 0.000000 9.789380 
1 1 1   -2  -15   37 o   80.183   6.7238   75.592   12.246   85.924   16.224   61.914   18.668   84.934   8.4445   70.595   11.962 14.33935 14.64217 
1 1 1   -2  -15   38 o   84.796   7.2994   85.243   14.051   60.147   20.266  108.479   19.500   68.428   13.399   94.918   9.0717 -26.49055 16.18085 
1 1 1   -2  -15   39 o  133.426   6.7479  210.285   20.573  197.210   29.399  222.831   28.800  126.825   10.198  135.565   9.3238 -8.740364 13.81762 
1 1 1   -2  -15   40 o   44.459   10.193   25.227   10.166   25.209   15.059   25.243   13.781   43.590   13.597   43.690   12.882 -0.1001167 18.73098 
1 1 1   -2  -15   41 o   31.957   12.579   9.9886   13.526   9.9886   13.526   0.0000   0.0000   31.957   12.579  ?   ?  0.000000 12.57932 
1 1 1   -2  -15   42 o   59.074   12.706   47.731   16.696   47.731   16.696   0.0000   0.0000   59.074   12.706  ?   ?  0.000000 12.70584 
1 1 1   -2  -15   43 o   65.270   12.265   58.066   17.678   58.066   17.678   0.0000   0.0000   65.270   12.265  ?   ?  0.000000 12.26470 
1 1 1   -2  -15   44 o   60.297   8.5552   46.293   11.494   32.666   16.697   58.565   15.846   46.457   14.289   66.084   10.835 -19.62695 17.93259 
1 1 1   -2  -15   45 o   32.363   12.120   13.723   12.131   0.0000   0.0000   13.723   12.131  ?   ?    32.363   12.120 0.000000 12.11957 
1 1 1   -2  -15   46 o   30.921   10.637   12.841   9.1218   20.239   13.742   7.0138   12.196   36.963   13.034   27.825   11.575 9.137936 17.43195 
1 1 1   -2  -14    1 o  942.829   30.975 10328.45  668.589   0.0000   0.0000 10328.45  668.589  ?   ?   942.829   30.975 0.000000 30.97542 
1 1 1   -2  -14    2 o  438.731   11.077  2211.21  111.316  2029.39  157.819  2391.23  157.034  419.722   16.434  455.834   15.048 -36.11176 22.28266 
1 1 1   -2  -14    3 o   92.894   5.6662   99.318   12.009  110.875   17.168   88.246   16.804   98.014   7.7027   87.292   8.5051 10.72240 11.47464 
1 1 1   -2  -14    4 o  483.568   11.930  2684.82  132.248  2733.42  187.369  2636.57  186.686  487.237   16.800  478.485   17.047 8.751617 23.93379 
1 1 1   -2  -14    5 o  1130.81   25.842 14765.48  669.897 15575.70  947.717 13956.41  947.039  1157.01   35.774  1094.21   37.811 62.80835 52.05243 
1 1 1   -2  -14    6 o  116.060   5.9266  154.853   15.716  128.149   22.147  181.944   22.307  105.284   9.2704  125.711   7.7785 -20.42710 12.10147 
1 1 1   -2  -14    7 o  549.442   13.300  3465.97  167.519  3140.32  237.079  3790.69  236.738  522.097   19.844  573.932   18.016 -51.83478 26.80206 
1 1 1   -2  -14    8 o  1109.44   36.155 14280.17  918.314 14280.17  918.314   0.0000   0.0000  1109.44   36.155  ?   ?  0.000000 36.15498 
1 1 1   -2  -14    9 o  299.563   8.4346  1030.00   57.866  993.011   81.913  1066.84   81.756  293.910   12.184  304.690   11.727 -10.77936 16.91036 
1 1 1   -2  -14   10 o  817.934   18.975  7689.57  355.788  7333.90  503.246  8045.00  503.074  797.107   27.582  835.158   26.309 -38.05121 38.11710 
1 1 1   -2  -14   11 o  431.084   10.910  2133.39  107.734  2033.41  152.376  2233.33  152.344  420.486   15.836  440.764   15.099 -20.27863 21.88076 
1 1 1   -2  -14   12 o  668.497   15.770  5132.65  241.668  5335.10  341.848  4930.37  341.693  680.566   21.940  654.081   22.823 26.48438 31.65813 
1 1 1   -2  -14   13 o  547.760   18.815  3453.71  235.906   0.0000   0.0000  3453.71  235.906  ?   ?   547.760   18.815 0.000000 18.81462 
1 1 1   -2  -14   14 o  323.409   12.597  1202.48   93.215   0.0000   0.0000  1202.48   93.215  ?   ?   323.409   12.597 0.000000 12.59694 
1 1 1   -2  -14   15 o  602.029   14.383  4163.38  198.507  4435.15  280.753  3891.68  280.710  620.461   19.764  580.951   21.113 39.51050 28.91950 
1 1 1   -2  -14   16 o  175.701   6.6083  354.536   26.570  357.350   37.713  351.763   37.440  176.227   9.3687  174.839   9.3754 1.387421 13.25411 
1 1 1   -2  -14   17 f  797.758   18.576  7330.26  339.724  7401.94  480.413  7258.57  480.472  799.303   26.254  791.430   26.520 7.872620 37.31712 
1 1 1   -2  -14   18 o  607.251   14.516  4242.06  202.069  4312.13  285.721  4171.93  285.816  610.831   20.433  600.722   20.786 10.10907 29.14730 
1 1 1   -2  -14   19 o   90.309   6.2562   94.009   12.872   86.757   17.780  101.996   18.660   86.446   9.1085   93.846   8.7752 -7.399818 12.64788 
1 1 1   -2  -14   20 o  426.188   15.394  2097.92  150.157  2097.92  150.157   0.0000   0.0000  426.188   15.394  ?   ?  0.000000 15.39427 
1 1 1   -2  -14   21 o  297.702   11.982  1022.28   81.608  1022.28   81.608   0.0000   0.0000  297.702   11.982  ?   ?  0.000000 11.98233 
1 1 1   -2  -14   22 o  257.192   7.7628  760.688   45.717  799.257   64.713  722.259   64.595  263.249   10.746  250.143   11.294 13.10597 15.58900 
1 1 1   -2  -14   23 o  134.514   6.2309  208.214   19.162  221.825   27.154  194.714   27.044  138.615   8.5874  129.766   9.1496 8.848404 12.54824 
1 1 1   -2  -14   24 o  240.552   7.5061  665.913   41.342  650.390   58.406  681.500   58.527  237.228   10.768  242.888   10.536 -5.660339 15.06511 
1 1 1   -2  -14   25 o   59.929   9.6201   42.422   12.769   0.0000   0.0000   42.422   12.769  ?   ?    59.929   9.6201 0.000000 9.620121 
1 1 1   -2  -14   26 o  436.987   15.876  2230.37  158.775   0.0000   0.0000  2230.37  158.775  ?   ?   436.987   15.876 0.000000 15.87583 
1 1 1   -2  -14   27 o  122.085   6.1409  171.796   17.132  161.060   24.249  182.493   24.206  117.805   9.0484  125.534   8.4607 -7.728149 12.38784 
1 1 1   -2  -14   28 o  241.886   7.5381  674.838   41.749  718.554   59.106  631.311   58.978  248.920   10.381  233.105   11.068 15.81555 15.17443 
1 1 1   -2  -14   29 o  207.490   7.0353  496.571   33.416  468.831   47.017  524.886   47.501  200.898   10.243  212.722   9.7668 -11.82440 14.15281 
1 1 1   -2  -14   30 f  153.264   6.4436  270.997   22.589  263.147   31.875  278.919   32.017  150.500   9.2839  155.011   9.0494 -4.511459 12.96463 
1 1 1   -2  -14   31 f  210.921   7.1394  513.815   34.471  541.219   48.771  486.458   48.728  215.738   9.8877  204.340   10.437 11.39706 14.37680 
1 1 1   -2  -14   32 o  217.072   10.301  549.589   51.113  549.589   51.113   0.0000   0.0000  217.072   10.301  ?   ?  0.000000 10.30078 
1 1 1   -2  -14   33 f   83.458   9.4028   81.968   17.677   81.968   17.677   0.0000   0.0000   83.458   9.4028  ?   ?  0.000000 9.402806 
1 1 1   -2  -14   34 o   59.737   7.1570   41.889   9.6062   30.749   13.682   52.718   13.490   50.107   12.058   66.700   9.0563 -16.59303 15.08027 
1 1 1   -2  -14   35 o   57.164   7.7217   38.652   9.8604   45.641   12.585   27.540   15.869   61.852   9.1514   47.380   13.784 14.47274 16.54516 
1 1 1   -2  -14   36 o   54.452   12.786   37.008   15.686   0.0000   0.0000   37.008   15.686  ?   ?    54.452   12.786 0.000000 12.78596 
1 1 1   -2  -14   37 f  130.421   9.5439  202.834   28.337   0.0000   0.0000  202.834   28.337  ?   ?   130.421   9.5439 0.000000 9.543878 
1 1 1   -2  -14   38 o   77.168   6.7671   70.237   11.850   75.921   15.714   62.740   18.044   79.521   8.7650   71.067   11.466 8.453148 14.43229 
1 1 1   -2  -14   39 o   45.094   10.118   25.542   10.202   23.310   15.093   27.420   13.843   42.755   13.650   46.030   12.704 -3.274353 18.64681 
1 1 1   -2  -14   40 o  103.032   6.8802  126.113   16.158  139.507   23.388  113.883   22.348  106.612   9.6748   95.808   10.339 10.80421 14.15947 
1 1 1   -2  -14   41 o   42.127   10.366   22.923   9.9409   21.355   14.632   24.267   13.548   40.351   13.476   42.631   12.823 -2.279758 18.60167 
1 1 1   -2  -14   42 o   43.428   13.555   26.092   14.962   26.092   14.962   0.0000   0.0000   43.428   13.555  ?   ?  0.000000 13.55498 
1 1 1   -2  -14   43 o   58.588   12.869   47.463   16.810   47.463   16.810   0.0000   0.0000   58.588   12.869  ?   ?  0.000000 12.86880 
1 1 1   -2  -14   44 o   25.650   10.038   6.3412   8.5693   11.064   12.934   2.6467   11.440   31.505   12.331   25.507   10.937 5.997421 16.48231 
1 1 1   -2  -14   45 o   29.818   11.771   9.9339   11.874   0.0000   0.0000   9.9339   11.874  ?   ?    29.818   11.771 0.000000 11.77095 
1 1 1   -2  -14   46 o   32.011   12.062   13.391   12.057   0.0000   0.0000   13.391   12.057  ?   ?    32.011   12.062 0.000000 12.06235 
1 1 1   -2  -13    1 o  325.817   12.552  1221.54   93.576   0.0000   0.0000  1221.54   93.576  ?   ?   325.817   12.552 0.000000 12.55180 
1 1 1   -2  -13    2 o  146.353   8.6001  246.635   28.726   0.0000   0.0000  246.635   28.726  ?   ?   146.353   8.6001 0.000000 8.600060 
1 1 1   -2  -13    3 o  593.874   14.196  4054.79  193.268  4229.29  273.705  3881.27  272.940  605.348   19.750  579.710   20.571 25.63837 28.51662 
1 1 1   -2  -13    4 o  371.380   9.7533  1584.16   82.965  1514.96  117.625  1652.68  117.038  362.753   14.172  378.982   13.493 -16.22913 19.56770 
1 1 1   -2  -13    5 o   63.155   5.7052   46.110   8.1709   53.295   11.648   39.150   11.465   67.733   7.6346   57.734   8.9519 9.999599 11.76536 
1 1 1   -2  -13    6 o  654.159   15.481  4919.71  232.156  4872.38  328.567  4966.90  328.071  649.629   22.095  655.958   21.847 -6.329712 31.07232 
1 1 1   -2  -13    7 o  1221.08   27.930 17240.65  781.840 16207.39  1105.88 18273.19  1105.50  1177.33   41.037  1251.62   38.575 -74.28735 56.32089 
1 1 1   -2  -13    8 o  1179.73   38.476 16204.83  1039.17   0.0000   0.0000 16204.83  1039.17  ?   ?   1179.73   38.476 0.000000 38.47573 
1 1 1   -2  -13    9 o  1001.35   32.731 11614.58  750.343 11614.58  750.343   0.0000   0.0000  1001.35   32.731  ?   ?  0.000000 32.73085 
1 1 1   -2  -13   10 o  1517.50   49.379 26938.50  1715.50 26938.50  1715.50   0.0000   0.0000  1517.50   49.379  ?   ?  0.000000 49.37906 
1 1 1   -2  -13   11 o  432.217   10.927  2144.59  108.181  2111.04  153.041  2178.10  152.941  428.474   15.607  435.257   15.352 -6.782684 21.89168 
1 1 1   -2  -13   12 o  588.729   14.096  3978.88  190.245  3696.91  269.016  4260.97  269.077  566.607   20.746  608.532   19.313 -41.92462 28.34380 
1 1 1   -2  -13   13 o  126.175   6.1186  182.964   17.645  195.111   24.949  170.807   24.959  130.161   8.4062  121.701   9.0101 8.460243 12.32261 
1 1 1   -2  -13   14 o  446.797   15.916  2296.07  162.757   0.0000   0.0000  2296.07  162.757  ?   ?   446.797   15.916 0.000000 15.91567 
1 1 1   -2  -13   15 o  302.891   12.090  1054.71   83.780   0.0000   0.0000  1054.71   83.780  ?   ?   302.891   12.090 0.000000 12.09011 
1 1 1   -2  -13   16 o  1168.36   26.713 15766.32  715.490 15783.29  1011.82 15749.35  1011.90  1163.90   37.972  1162.63   38.017 1.275879 53.73269 
1 1 1   -2  -13   17 o  541.798   13.135  3371.92  163.139  3138.32  230.582  3606.06  230.845  521.691   19.314  559.476   18.022 -37.78516 26.41615 
1 1 1   -2  -13   18 o  455.646   11.415  2385.81  119.141  2402.97  168.415  2368.62  168.565  456.705   16.111  453.406   16.244 3.299072 22.87849 
1 1 1   -2  -13   19 o  350.935   9.4023  1414.95   75.573  1410.07  106.776  1419.85  106.977  349.913   13.336  351.130   13.314 -1.216278 18.84413 
1 1 1   -2  -13   20 o  300.184   8.4814  1035.44   58.307  1006.37   82.248  1064.81   82.670  295.546   12.166  304.056   11.883 -8.509674 17.00620 
1 1 1   -2  -13   21 o  249.805   10.840  719.062   61.932  719.062   61.932   0.0000   0.0000  249.805   10.840  ?   ?  0.000000 10.84050 
1 1 1   -2  -13   22 o  222.068   10.244  568.546   52.010  568.546   52.010   0.0000   0.0000  222.068   10.244  ?   ?  0.000000 10.24413 
1 1 1   -2  -13   23 o  483.158   11.990  2691.99  132.804  2679.19  187.675  2704.83  187.952  480.231   17.075  482.547   17.017 -2.316254 24.10656 
1 1 1   -2  -13   24 o  419.703   15.294  2045.08  146.909   0.0000   0.0000  2045.08  146.909  ?   ?   419.703   15.294 0.000000 15.29443 
1 1 1   -2  -13   25 o  489.773   12.151  2772.56  136.433  2773.03  192.803  2772.10  193.088  487.459   17.281  487.362   17.310 0.9625244E-01 24.45931 
1 1 1   -2  -13   26 o  467.439   16.752  2552.98  179.215   0.0000   0.0000  2552.98  179.215  ?   ?   467.439   16.752 0.000000 16.75151 
1 1 1   -2  -13   27 o  471.419   16.915  2605.84  182.508   0.0000   0.0000  2605.84  182.508  ?   ?   471.419   16.915 0.000000 16.91536 
1 1 1   -2  -13   28 o  244.681   7.5925  690.339   42.536  705.337   60.076  675.261   60.236  246.621   10.651  241.224   10.921 5.397125 15.25491 
1 1 1   -2  -13   29 o  293.629   8.4197  995.943   56.617  1036.08   79.993  955.651   80.144  298.423   11.716  286.395   12.235 12.02814 16.93976 
1 1 1   -2  -13   30 o  279.088   8.1682  900.042   52.203  927.745   73.666  872.094   73.989  282.281   11.407  273.510   11.828 8.771027 16.43270 
1 1 1   -2  -13   31 o   79.203   6.4409   72.730   11.594   55.462   16.535   89.431   16.261   68.258   10.936   87.606   8.1917 -19.34846 13.66379 
1 1 1   -2  -13   32 o  137.586   6.3549  218.630   19.990  220.339   28.332  216.936   28.209  137.599   9.0316  136.520   9.0648 1.078857 12.79609 
1 1 1   -2  -13   33 o  317.711   12.733  1187.91   92.551  1187.91   92.551   0.0000   0.0000  317.711   12.733  ?   ?  0.000000 12.73292 
1 1 1   -2  -13   34 o  192.970   9.8355  435.437   43.366  435.437   43.366   0.0000   0.0000  192.970   9.8355  ?   ?  0.000000 9.835519 
1 1 1   -2  -13   35 o  102.751   6.2153  122.492   14.572  121.366   20.523  123.636   20.694  101.639   8.8977  102.595   8.8861 -0.9561005 12.57504 
1 1 1   -2  -13   36 o   78.985   6.9032   72.998   12.374   56.999   16.311   94.688   18.992   68.680   10.709   89.322   9.4165 -20.64201 14.26035 
1 1 1   -2  -13   37 o  170.954   9.8726  347.766   38.527   0.0000   0.0000  347.766   38.527  ?   ?   170.954   9.8726 0.000000 9.872640 
1 1 1   -2  -13   38 o  138.215   9.5950  228.787   30.213   0.0000   0.0000  228.787   30.213  ?   ?   138.215   9.5950 0.000000 9.595021 
1 1 1   -2  -13   39 o   90.512   8.9497   98.747   18.327   98.747   18.327   0.0000   0.0000   90.512   8.9497  ?   ?  0.000000 8.949701 
1 1 1   -2  -13   40 o   43.820   9.9873   24.238   9.8087 -11.4640   14.698   52.906   13.171   23.577   11.011   65.757   8.9707 -42.18015 14.20232 
1 1 1   -2  -13   41 f   88.579   7.0926   93.949   14.282  109.424   20.672   79.816   19.755   93.932   9.7411   79.151   11.200 14.78156 14.84342 
1 1 1   -2  -13   42 o   33.755   12.768   12.886   13.538   12.886   13.538   0.0000   0.0000   33.755   12.768  ?   ?  0.000000 12.76799 
1 1 1   -2  -13   43 o   33.714   12.794   13.222   13.620   13.222   13.620   0.0000   0.0000   33.714   12.794  ?   ?  0.000000 12.79445 
1 1 1   -2  -13   45 o   41.543   10.797   23.729   10.375   39.118   14.814   8.9124   14.535   52.262   12.527   30.632   12.680 21.62986 17.82468 
1 1 1   -2  -13   46 o   52.701   9.1266   36.460   10.627   29.099   15.900   42.404   14.287   43.336   14.026   54.765   11.733 -11.42979 18.28660 
1 1 1   -2  -12    1 o  542.957   13.165  3388.34  163.865  3302.59  232.207  3473.42  231.276  534.927   18.966  548.712   18.412 -13.78467 26.43298 
1 1 1   -2  -12    2 o  181.211   9.2046  377.869   38.112   0.0000   0.0000  377.869   38.112  ?   ?   181.211   9.2046 0.000000 9.204585 
1 1 1   -2  -12    3 o  193.266   9.4558  429.770   41.767   0.0000   0.0000  429.770   41.767  ?   ?   193.266   9.4558 0.000000 9.455765 
1 1 1   -2  -12    4 o  525.431   12.824  3172.74  154.471  2834.29  218.749  3509.37  218.163  495.432   19.297  551.753   17.269 -56.32013 25.89605 
1 1 1   -2  -12    5 o  650.236   15.416  4864.29  229.794  4686.60  325.256  5041.37  324.699  636.579   22.323  660.479   21.473 -23.89954 30.97432 
1 1 1   -2  -12    6 o  582.375   13.995  3898.81  186.848  3538.36  264.451  4258.12  264.036  553.438   20.881  607.593   18.979 -54.15479 28.21786 
1 1 1   -2  -12    7 o  323.491   8.8537  1201.66   65.596  1246.17   92.956  1157.51   92.578  329.155   12.341  317.175   12.758 11.98001 17.75037 
1 1 1   -2  -12    8 o  889.722   20.566  9119.58  419.469  8840.12  593.376  9398.75  593.062  873.111   29.689  900.623   28.762 -27.51233 41.33603 
1 1 1   -2  -12    9 o  606.037   14.467  4219.03  200.995  3971.75  284.341  4466.00  284.159  586.906   21.168  622.601   19.935 -35.69501 29.07732 
1 1 1   -2  -12   10 o  693.323   23.164  5542.56  367.659  5542.56  367.659   0.0000   0.0000  693.323   23.164  ?   ?  0.000000 23.16436 
1 1 1   -2  -12   11 o  940.698   30.790 10230.82  663.102 10230.82  663.102   0.0000   0.0000  940.698   30.790  ?   ?  0.000000 30.79049 
1 1 1   -2  -12   12 o  930.459   30.455 10003.42  648.731   0.0000   0.0000 10003.42  648.731  ?   ?   930.459   30.455 0.000000 30.45462 
1 1 1   -2  -12   13 o  464.597   11.556  2476.64  123.081  2412.90  173.998  2540.48  174.128  458.033   16.598  470.040   16.184 -12.00684 23.18245 
1 1 1   -2  -12   14 o  552.575   13.348  3504.90  169.084  3217.76  239.045  3792.39  239.196  528.641   19.760  574.153   18.196 -45.51257 26.86168 
1 1 1   -2  -12   15 o  444.082   15.845  2268.28  161.048   0.0000   0.0000  2268.28  161.048  ?   ?   444.082   15.845 0.000000 15.84486 
1 1 1   -2  -12   16 o  350.410   13.306  1411.85  106.695   0.0000   0.0000  1411.85  106.695  ?   ?   350.410   13.306 0.000000 13.30635 
1 1 1   -2  -12   17 o  200.943   6.9386  463.622   31.915  472.355   45.063  454.833   45.207  202.662   9.7278  198.843   9.9489 3.818863 13.91442 
1 1 1   -2  -12   18 o  524.255   12.776  3157.08  153.543  3106.61  217.027  3207.65  217.258  519.152   18.264  527.580   17.990 -8.428284 25.63600 
1 1 1   -2  -12   19 o  579.730   13.937  3864.36  185.221  3945.15  261.823  3783.42  262.061  584.553   19.566  572.338   20.004 12.21472 27.98186 
1 1 1   -2  -12   20 o  638.477   15.182  4694.74  222.211  4642.34  314.108  4747.23  314.401  632.997   21.678  640.186   21.453 -7.189087 30.49880 
1 1 1   -2  -12   21 o  446.857   15.968  2306.81  163.311  2306.81  163.311   0.0000   0.0000  446.857   15.968  ?   ?  0.000000 15.96787 
1 1 1   -2  -12   22 o  316.077   8.7690  1148.82   63.478  1118.90   89.619  1178.94   89.923  311.398   12.580  319.704   12.292 -8.306000 17.58855 
1 1 1   -2  -12   24 o  454.818   11.439  2386.73  119.171  2425.28  168.396  2348.05  168.670  457.016   16.098  449.565   16.394 7.451782 22.97619 
1 1 1   -2  -12   25 o  470.711   11.757  2558.36  126.869  2649.94  179.328  2466.59  179.512  477.139   16.419  460.042   17.051 17.09760 23.67120 
1 1 1   -2  -12   26 o  245.422   7.5895  693.457   42.648  723.568   60.245  663.209   60.383  250.194   10.527  239.413   11.032 10.78131 15.24858 
1 1 1   -2  -12   27 o  263.667   11.242  805.388   67.794   0.0000   0.0000  805.388   67.794  ?   ?   263.667   11.242 0.000000 11.24166 
1 1 1   -2  -12   28 o  270.924   11.415  851.722   70.740   0.0000   0.0000  851.722   70.740  ?   ?   270.924   11.415 0.000000 11.41549 
1 1 1   -2  -12   29 o  137.792   6.2586  218.869   19.718  217.615   27.818  220.135   27.954  137.000   8.9057  137.796   8.8968 -0.7957611 12.58829 
1 1 1   -2  -12   30 o  275.185   8.1085  874.673   51.096  861.850   72.210  887.532   72.312  272.074   11.604  276.162   11.447 -4.088318 16.29994 
1 1 1   -2  -12   31 o  192.457   6.8685  427.367   30.255  417.341   42.780  437.400   42.794  189.517   9.8809  194.090   9.6482 -4.573242 13.81019 
1 1 1   -2  -12   32 f  134.904   6.3307  210.127   19.524  232.622   27.726  188.002   27.497  141.539   8.5853  126.991   9.5144 14.54762 12.81522 
1 1 1   -2  -12   33 o   32.136   9.2857   12.246   7.2239   5.2010   10.319   19.017   10.116   27.843   10.979   39.741   10.817 -11.89764 15.41238 
1 1 1   -2  -12   34 o  178.775   9.5590  372.997   39.033  372.997   39.033   0.0000   0.0000  178.775   9.5590  ?   ?  0.000000 9.559025 
1 1 1   -2  -12   35 o  106.357   8.8063  132.590   21.279  132.590   21.279   0.0000   0.0000  106.357   8.8063  ?   ?  0.000000 8.806284 
1 1 1   -2  -12   36 o   88.241   6.2741   90.604   12.609   87.917   17.726   93.356   17.939   86.206   9.1073   88.913   8.9214 -2.707176 12.74886 
1 1 1   -2  -12   37 o  145.902   6.5715  247.990   21.924  242.649   30.491  253.708   31.546  143.153   9.3421  146.335   9.4542 -3.182297 13.29126 
1 1 1   -2  -12   38 o  103.610   9.6885  128.761   22.745   0.0000   0.0000  128.761   22.745  ?   ?   103.610   9.6885 0.000000 9.688455 
1 1 1   -2  -12   39 o   74.883   10.621   69.023   17.722   0.0000   0.0000   69.023   17.722  ?   ?    74.883   10.621 0.000000 10.62144 
1 1 1   -2  -12   40 o   28.340   9.2267   9.4768   6.8745   9.7472   8.4254   8.9383   11.890   29.385   10.217   30.895   11.897 -1.509512 15.68237 
1 1 1   -2  -12   41 o   56.998   8.6237   39.973   10.916   34.407   16.122   44.686   14.834   50.551   13.611   58.947   11.390 -8.395828 17.74797 
1 1 1   -2  -12   42 o   48.691   9.4496   30.056   10.167   30.802   15.071   29.433   13.774   47.464   13.314   46.719   12.582 0.7454224 18.31832 
1 1 1   -2  -12   43 o   63.070   11.363   52.352   15.825   0.0000   0.0000   52.352   15.825  ?   ?    63.070   11.363 0.000000 11.36279 
1 1 1   -2  -12   44 o   20.355   9.5785  -9.5329   11.488  -9.5329   11.488   0.0000   0.0000   20.355   9.5785  ?   ?  0.000000 9.578465 
1 1 1   -2  -12   45 o   63.202   12.805   56.554   17.916   56.554   17.916   0.0000   0.0000   63.202   12.805  ?   ?  0.000000 12.80476 
1 1 1   -2  -12   46 o   63.272   8.2956   51.054   11.743   30.211   16.865   70.669   16.361   44.006   14.459   72.960   10.048 -28.95353 17.60799 
1 1 1   -2  -11    1 o  191.016   6.6721  418.992   29.172  418.515   41.563  419.456   40.954  190.724   9.5363  190.950   9.3844 -0.2262115 13.37939 
1 1 1   -2  -11    2 o  250.329   7.5734  719.534   43.411  760.300   61.724  679.631   61.067  257.129   10.493  243.042   10.989 14.08757 15.19433 
1 1 1   -2  -11    3 o  752.547   25.031  6559.12  431.223   0.0000   0.0000  6559.12  431.223  ?   ?   752.547   25.031 0.000000 25.03074 
1 1 1   -2  -11    4 o  728.721   24.302  6148.86  405.414   0.0000   0.0000  6148.86  405.414  ?   ?   728.721   24.302 0.000000 24.30224 
1 1 1   -2  -11    5 f  207.863   6.9320  496.179   32.986  438.551   46.819  552.978   46.481  195.149   10.504  219.298   9.2666 -24.14883 14.00731 
1 1 1   -2  -11    6 o  948.900   21.877 10399.41  475.901 10910.87  673.271  9888.70  672.782  968.110   30.374  920.860   31.918 47.24994 44.06087 
1 1 1   -2  -11    7 o  613.173   14.619  4323.83  205.500  4341.53  290.828  4306.19  290.413  613.065   20.723  610.549   20.779 2.515930 29.34665 
1 1 1   -2  -11    8 o  540.205   13.099  3352.99  162.215  3289.07  229.559  3416.74  229.256  534.029   18.781  544.374   18.397 -10.34491 26.28990 
1 1 1   -2  -11    9 o  418.058   10.657  2007.38  102.049  1777.03  144.380  2237.35  144.257  392.794   16.068  441.024   14.287 -48.22983 21.50129 
1 1 1   -2  -11   10 o  1233.08   28.160 17572.53  796.023 16928.28  1125.81 18216.63  1125.68  1204.17   40.842  1250.02   39.331 -45.85120 56.70147 
1 1 1   -2  -11   11 o  890.964   29.255  9177.71  596.725  9177.71  596.725   0.0000   0.0000  890.964   29.255  ?   ?  0.000000 29.25530 
1 1 1   -2  -11   12 o  998.039   32.586 11524.46  744.546 11524.46  744.546   0.0000   0.0000  998.039   32.586  ?   ?  0.000000 32.58571 
1 1 1   -2  -11   13 o  514.352   12.562  3035.99  148.117  3003.18  209.443  3068.83  209.494  510.942   17.909  516.523   17.718 -5.580963 25.19266 
1 1 1   -2  -11   14 o  175.684   6.5288  354.384   26.249  362.038   37.062  346.681   37.180  177.431   9.1427  173.602   9.3773 3.829285 13.09661 
1 1 1   -2  -11   15 f  800.253   18.587  7361.22  340.985  7044.75  482.127  7677.94  482.324  781.192   26.962  815.818   25.822 -34.62628 37.33293 
1 1 1   -2  -11   16 o  255.375   10.965  749.708   64.042   0.0000   0.0000  749.708   64.042  ?   ?   255.375   10.965 0.000000 10.96485 
1 1 1   -2  -11   17 o  1034.29   33.828 12416.91  801.013   0.0000   0.0000 12416.91  801.013  ?   ?   1034.29   33.828 0.000000 33.82839 
1 1 1   -2  -11   18 o  790.654   18.410  7194.34  333.678  7262.20  471.756  7126.40  472.029  792.376   26.006  784.851   26.272 7.524475 36.96677 
1 1 1   -2  -11   19 o  629.860   14.981  4561.97  216.311  4574.50  305.760  4549.42  306.061  629.359   21.223  627.612   21.303 1.747131 30.07068 
1 1 1   -2  -11   20 o  637.141   21.548  4697.28  314.279  4697.28  314.279   0.0000   0.0000  637.141   21.548  ?   ?  0.000000 21.54793 
1 1 1   -2  -11   21 o  372.959   9.8145  1599.04   83.840  1607.67  118.412  1590.37  118.725  373.425   13.856  371.390   13.970 2.034760 19.67607 
1 1 1   -2  -11   22 o  317.177   12.498  1160.12   90.693   0.0000   0.0000  1160.12   90.693  ?   ?   317.177   12.498 0.000000 12.49751 
1 1 1   -2  -11   23 f  299.156   12.006  1032.69   82.171  1032.69   82.171   0.0000   0.0000  299.156   12.006  ?   ?  0.000000 12.00616 
1 1 1   -2  -11   24 o  337.747   13.004  1318.80  100.498  1318.80  100.498   0.0000   0.0000  337.747   13.004  ?   ?  0.000000 13.00402 
1 1 1   -2  -11   25 o  342.561   9.2643  1351.79   72.686  1406.01  102.690  1297.36  102.897  348.568   12.873  334.666   13.439 13.90173 18.61009 
1 1 1   -2  -11   26 o  209.566   7.0422  505.383   33.784  508.936   47.696  501.805   47.860  209.894   9.9408  208.398   10.048 1.496460 14.13414 
1 1 1   -2  -11   27 o  414.996   10.669  1990.13  101.420  1967.25  143.282  2013.11  143.579  410.880   15.238  415.713   15.091 -4.833191 21.44618 
1 1 1   -2  -11   28 o  180.067   9.4939  375.249   39.052   0.0000   0.0000  375.249   39.052  ?   ?   180.067   9.4939 0.000000 9.493923 
1 1 1   -2  -11   29 o  214.910   10.172  535.397   49.974   0.0000   0.0000  535.397   49.974  ?   ?   214.910   10.172 0.000000 10.17247 
1 1 1   -2  -11   30 o  307.503   8.6680  1092.74   61.042  1101.15   86.296  1084.33   86.358  307.433   12.269  305.030   12.375 2.403320 17.42656 
1 1 1   -2  -11   31 o  250.023   7.7037  721.820   44.102  755.364   62.376  688.288   62.363  254.911   10.698  243.139   11.219 11.77199 15.50176 
1 1 1   -2  -11   32 o  303.379   8.6149  1065.34   59.854  1120.45   84.600  1010.11   84.694  309.757   11.936  293.773   12.605 15.98352 17.35986 
1 1 1   -2  -11   33 o  164.016   6.5458  310.687   24.563  298.894   34.605  322.662   34.870  160.210   9.4642  166.557   9.1680 -6.347687 13.17664 
1 1 1   -2  -11   34 o  186.692   9.6927  406.501   41.341  406.501   41.341   0.0000   0.0000  186.692   9.6927  ?   ?  0.000000 9.692733 
1 1 1   -2  -11   35 o   65.028   9.6727   50.360   13.981   50.360   13.981   0.0000   0.0000   65.028   9.6727  ?   ?  0.000000 9.672731 
1 1 1   -2  -11   36 o  100.050   8.8286  117.754   20.042  117.754   20.042   0.0000   0.0000  100.050   8.8286  ?   ?  0.000000 8.828636 
1 1 1   -2  -11   37 o  157.021   6.5152  286.801   23.401  295.326   33.125  278.308   33.064  158.219   9.1719  153.446   9.4452 4.772629 13.16571 
1 1 1   -2  -11   38 o   79.477   6.6908   74.149   12.077   67.537   16.143   82.556   18.201   74.881   9.6264   82.839   9.7723 -7.958275 13.71738 
1 1 1   -2  -11   39 o   95.398   10.094  110.398   21.741   0.0000   0.0000  110.398   21.741  ?   ?    95.398   10.094 0.000000 10.09442 
1 1 1   -2  -11   40 o   88.823   9.8090   96.361   19.641   0.0000   0.0000   96.361   19.641  ?   ?    88.823   9.8090 0.000000 9.808981 
1 1 1   -2  -11   41 o   74.840   9.1925   68.744   15.440   68.744   15.440   0.0000   0.0000   74.840   9.1925  ?   ?  0.000000 9.192492 
1 1 1   -2  -11   42 o   35.748   10.435   16.376   9.0810   14.613   13.821   17.715   12.046   35.304   12.989   37.190   12.220 -1.885994 17.83429 
1 1 1   -2  -11   43 f   58.176   11.828   44.984   15.237   0.0000   0.0000   44.984   15.237  ?   ?    58.176   11.828 0.000000 11.82821 
1 1 1   -2  -11   44 o   36.885   10.372   17.911   9.1350   5.1476   13.779   27.920   12.202   28.935   12.187   45.405   11.662 -16.47054 16.86836 
1 1 1   -2  -11   45 o   19.930   9.3944  -9.2640   11.136  -9.2640   11.136   0.0000   0.0000   19.930   9.3944  ?   ?  0.000000 9.394393 
1 1 1   -2  -11   46 f   52.444   13.407   40.752   16.178   40.752   16.178   0.0000   0.0000   52.444   13.407  ?   ?  0.000000 13.40674 
1 1 1   -2  -10    1 o  158.802   6.2453  289.627   22.691  290.276   32.343  288.997   31.843  158.817   8.9194  158.474   8.7997 0.3429260 12.52959 
1 1 1   -2  -10    2 o  278.246   8.0586  888.823   51.349  834.616   72.922  942.134   72.317  269.365   11.838  286.283   11.040 -16.91779 16.18697 
1 1 1   -2  -10    3 o  553.984   13.371  3525.42  169.808  3576.80  240.490  3474.34  239.801  557.091   18.858  549.008   19.082 8.082581 26.82847 
1 1 1   -2  -10    4 o  511.691   17.742  3017.24  207.808   0.0000   0.0000  3017.24  207.808  ?   ?   511.691   17.742 0.000000 17.74240 
1 1 1   -2  -10    5 o  291.402   11.701  976.840   78.010   0.0000   0.0000  976.840   78.010  ?   ?   291.402   11.701 0.000000 11.70150 
1 1 1   -2  -10    6 o  176.577   6.4771  358.096   26.174  395.528   37.200  321.395   36.835  185.444   8.7754  167.052   9.6598 18.39201 13.05065 
1 1 1   -2  -10    7 o  687.550   16.208  5441.37  255.469  5254.54  361.456  5627.85  361.120  673.704   23.440  697.489   22.615 -23.78473 32.57045 
1 1 1   -2  -10    8 o  455.242   11.400  2381.77  118.883  2055.58  168.208  2707.31  168.044  422.134   17.419  484.904   15.136 -62.77008 23.07632 
1 1 1   -2  -10    9 o  540.125   13.096  3352.01  162.156  3287.02  229.438  3416.87  229.209  533.861   18.776  544.383   18.393 -10.52179 26.28420 
1 1 1   -2  -10   10 o  369.832   9.7124  1570.62   82.272  1723.28  116.502  1418.76  116.200  387.116   13.147  351.079   14.469 36.03729 19.54962 
1 1 1   -2  -10   11 o  317.903   8.7637  1160.17   63.807  1156.08   90.259  1164.26   90.214  317.095   12.441  318.220   12.390 -1.124542 17.55812 
1 1 1   -2  -10   12 o  1198.34   39.001 16690.26  1069.99 16690.26  1069.99   0.0000   0.0000  1198.34   39.001  ?   ?  0.000000 39.00148 
1 1 1   -2  -10   13 o  800.382   26.418  7389.77  484.064  7389.77  484.064   0.0000   0.0000  800.382   26.418  ?   ?  0.000000 26.41810 
1 1 1   -2  -10   14 o  328.611   8.9579  1239.41   67.419  1252.91   95.302  1225.88   95.389  330.183   12.614  326.585   12.766 3.597412 17.94622 
1 1 1   -2  -10   15 o  1132.68   25.855 14781.76  671.352 13872.87  949.318 15691.10  949.551  1093.44   37.929  1163.79   35.633 -70.34778 52.04222 
1 1 1   -2  -10   16 o  376.653   9.8661  1628.56   85.116  1762.32  120.341  1494.67  120.404  391.584   13.426  360.491   14.600 31.09280 19.83433 
1 1 1   -2  -10   17 o  537.003   18.519  3319.91  227.636   0.0000   0.0000  3319.91  227.636  ?   ?   537.003   18.519 0.000000 18.51893 
1 1 1   -2  -10   18 f  617.063   20.901  4390.10  295.234   0.0000   0.0000  4390.10  295.234  ?   ?   617.063   20.901 0.000000 20.90091 
1 1 1   -2  -10   19 o  452.653   16.082  2359.34  166.618  2359.34  166.618   0.0000   0.0000  452.653   16.082  ?   ?  0.000000 16.08235 
1 1 1   -2  -10   20 o  692.042   16.310  5513.06  258.757  5578.11  365.767  5447.88  366.110  694.275   23.013  686.028   23.313 8.247192 32.75831 
1 1 1   -2  -10   21 o  443.908   11.190  2266.00  113.778  2285.02  160.734  2246.90  161.079  445.061   15.779  441.297   15.949 3.763611 22.43509 
1 1 1   -2  -10   22 o  497.922   17.475  2868.17  199.160   0.0000   0.0000  2868.17  199.160  ?   ?   497.922   17.475 0.000000 17.47488 
1 1 1   -2  -10   23 o  844.654   19.749  8281.93  382.402  8727.59  540.654  7835.79  540.943  861.671   27.405  815.209   28.992 46.46240 39.89444 
1 1 1   -2  -10   24 o  804.684   18.899  7526.53  348.623  7776.39  492.864  7276.34  493.190  812.098   26.510  784.731   27.458 27.36731 38.16649 
1 1 1   -2  -10   25 o  533.107   18.601  3314.04  226.978  3314.04  226.978   0.0000   0.0000  533.107   18.601  ?   ?  0.000000 18.60101 
1 1 1   -2  -10   26 o  340.867   13.102  1346.03  102.188  1346.03  102.188   0.0000   0.0000  340.867   13.102  ?   ?  0.000000 13.10166 
1 1 1   -2  -10   27 o  403.262   10.433  1877.75   96.364  1842.03  136.127  1913.63  136.432  397.873   14.951  405.644   14.696 -7.771332 20.96423 
1 1 1   -2  -10   28 o   61.628   6.5242   44.153   9.0776   45.871   13.426   42.706   12.321   62.322   9.7137   60.173   9.2256 2.149391 13.39654 
1 1 1   -2  -10   29 o  247.136   10.863  708.358   61.393   0.0000   0.0000  708.358   61.393  ?   ?   247.136   10.863 0.000000 10.86291 
1 1 1   -2  -10   30 o  204.218   9.9600  483.630   46.488   0.0000   0.0000  483.630   46.488  ?   ?   204.218   9.9600 0.000000 9.960022 
1 1 1   -2  -10   31 o  185.347   6.7555  396.166   28.656  389.472   40.486  402.886   40.565  183.190   9.6750  186.361   9.5266 -3.171158 13.57799 
1 1 1   -2  -10   32 o  269.515   8.0196  839.565   49.494  797.781   69.879  881.627   70.111  261.496   11.686  275.138   11.139 -13.64111 16.14450 
1 1 1   -2  -10   33 f  235.274   7.4811  639.833   40.298  660.627   56.941  618.966   57.040  238.128   10.456  230.346   10.832 7.781631 15.05556 
1 1 1   -2  -10   34 o   51.891   10.438   32.450   11.986   32.450   11.986   0.0000   0.0000   51.891   10.438  ?   ?  0.000000 10.43766 
1 1 1   -2  -10   35 o   79.879   6.3506   74.132   11.533   81.121   16.248   67.034   16.374   83.126   8.6526   75.233   9.7212 7.892906 13.01419 
1 1 1   -2  -10   36 o  186.931   9.7698  410.259   41.721  410.259   41.721   0.0000   0.0000  186.931   9.7698  ?   ?  0.000000 9.769796 
1 1 1   -2  -10   37 o  120.287   8.9061  170.517   24.384  170.517   24.384   0.0000   0.0000  120.287   8.9061  ?   ?  0.000000 8.906106 
1 1 1   -2  -10   38 o   60.485   6.7372   43.129   9.1833   31.643   12.874   55.028   13.103   50.429   11.404   67.873   8.6151 -17.44442 14.29273 
1 1 1   -2  -10   39 o   38.406   9.0308   18.192   7.8165   15.885   9.9054   21.999   12.725   36.049   10.990   41.909   12.385 -5.859371 16.55828 
1 1 1   -2  -10   41 o   20.438   9.3141  -5.0247   9.6305   0.0000   0.0000  -5.0247   9.6305  ?   ?    20.438   9.3141 0.000000 9.314121 
1 1 1   -2  -10   42 o   23.280   10.151  -0.3966   10.190   0.0000   0.0000  -0.3966   10.190  ?   ?    23.280   10.151 0.000000 10.15055 
1 1 1   -2  -10   43 o   21.254   9.2297  -0.1060   8.3534   0.4129   13.793  -0.4066   10.497   26.892   11.766   23.440   10.260 3.452148 15.61081 
1 1 1   -2  -10   44 o   61.537   8.1033   46.865   11.154   42.056   16.552   50.866   15.096   55.015   13.277   62.368   10.958 -7.353535 17.21515 
1 1 1   -2  -10   45 o   20.075   8.8766  -1.0548   8.0447   3.9698   12.026  -5.1243   10.823   26.759   11.334   21.230   9.7495 5.528492 14.95045 
1 1 1   -2  -10   46 o   48.348   13.390   34.536   15.349   34.536   15.349   0.0000   0.0000   48.348   13.390  ?   ?  0.000000 13.38962 
1 1 1   -2  -10   47 o   31.715   11.926   12.646   11.773   12.646   11.773   0.0000   0.0000   31.715   11.926  ?   ?  0.000000 11.92634 
1 1 1   -2   -9    1 o  475.701   11.780  2597.16  128.465  2542.21  181.996  2651.72  181.359  470.018   16.918  480.093   16.503 -10.07428 23.63425 
1 1 1   -2   -9    2 o  370.202   9.7171  1573.41   82.395  1606.90  116.812  1540.24  116.237  373.838   13.653  365.971   13.880 7.866882 19.46954 
1 1 1   -2   -9    3 o  305.939   8.5194  1074.47   59.693  1210.44   84.702  940.307   84.137  324.551   11.402  285.889   12.871 38.66168 17.19495 
1 1 1   -2   -9    4 o  676.321   15.929  5257.53  246.968  5483.76  349.549  5032.03  348.983  689.478   22.144  660.254   23.092 29.22418 31.99362 
1 1 1   -2   -9    5 o  197.756   9.5607  449.798   43.214   0.0000   0.0000  449.798   43.214  ?   ?   197.756   9.5607 0.000000 9.560671 
1 1 1   -2   -9    6 o  492.159   17.187  2791.05  193.619   0.0000   0.0000  2791.05  193.619  ?   ?   492.159   17.187 0.000000 17.18740 
1 1 1   -2   -9    7 o  793.864   18.528  7261.27  337.194  6288.32  477.025  8232.91  476.703  735.700   28.337  843.272   24.686 -107.5728 37.58165 
1 1 1   -2   -9    8 o  608.501   14.508  4258.47  202.379  4686.60  286.410  3831.55  286.006  637.171   19.631  575.596   21.714 61.57520 29.27260 
1 1 1   -2   -9    9 o  763.344   17.846  6711.64  312.286  6139.00  441.742  7283.74  441.535  727.447   26.534  793.201   24.311 -65.75415 35.98664 
1 1 1   -2   -9   10 o  218.960   7.0994  550.492   35.589  583.607   50.418  517.609   50.242  225.286   9.7857  212.096   10.365 13.18997 14.25426 
1 1 1   -2   -9   11 o  239.623   7.4230  659.196   40.727  567.108   57.596  751.286   57.597  221.980   11.356  255.686   9.8448 -33.70621 15.02920 
1 1 1   -2   -9   12 f  763.591   17.806  6703.20  311.685  6465.17  440.806  6941.19  440.771  748.269   25.736  775.553   24.823 -27.28381 35.75662 
1 1 1   -2   -9   13 f  543.192   18.666  3395.39  232.086  3395.39  232.086   0.0000   0.0000  543.192   18.666  ?   ?  0.000000 18.66560 
1 1 1   -2   -9   14 f  523.050   18.074  3147.07  216.391  3147.07  216.391   0.0000   0.0000  523.050   18.074  ?   ?  0.000000 18.07385 
1 1 1   -2   -9   15 o  356.330   9.4718  1457.37   77.303  1441.19  109.199  1473.61  109.448  354.096   13.477  358.071   13.357 -3.975403 18.97451 
1 1 1   -2   -9   16 o  419.607   10.679  2021.30  102.638  1866.08  144.956  2177.36  145.350  402.786   15.729  435.231   14.589 -32.44516 21.45276 
1 1 1   -2   -9   17 o  544.602   13.189  3404.82  164.657  3449.34  232.721  3360.19  232.998  547.428   18.571  540.266   18.841 7.161865 26.45532 
1 1 1   -2   -9   19 f  860.660   28.393  8581.30  559.429   0.0000   0.0000  8581.30  559.429  ?   ?   860.660   28.393 0.000000 28.39283 
1 1 1   -2   -9   20 o  672.715   15.894  5206.34  245.118  5348.44  346.450  5063.90  346.848  680.281   22.245  661.756   22.898 18.52490 31.92446 
1 1 1   -2   -9   21 o  520.087   18.085  3123.24  215.297   0.0000   0.0000  3123.24  215.297  ?   ?   520.087   18.085 0.000000 18.08527 
1 1 1   -2   -9   22 o  463.021   11.563  2465.34  122.733  2542.99  173.395  2387.39  173.748  469.263   16.142  454.543   16.703 14.72046 23.22830 
1 1 1   -2   -9   23 o  193.035   6.8032  428.239   30.059  424.012   42.210  432.587   42.815  191.824   9.6295  193.755   9.6700 -1.930405 13.64681 
1 1 1   -2   -9   24 o  111.775   6.0783  143.823   15.516  155.886   21.907  131.678   21.980  116.179   8.2794  106.637   9.0776 9.541885 12.28622 
1 1 1   -2   -9   25 o  576.847   13.946  3846.79  184.421  3827.30  260.651  3866.33  260.970  572.547   19.889  575.504   19.810 -2.956787 28.07155 
1 1 1   -2   -9   26 o  526.588   18.437  3237.58  222.220  3237.58  222.220   0.0000   0.0000  526.588   18.437  ?   ?  0.000000 18.43674 
1 1 1   -2   -9   27 o  281.599   11.612  917.647   74.799  917.647   74.799   0.0000   0.0000  281.599   11.612  ?   ?  0.000000 11.61174 
1 1 1   -2   -9   28 o  122.393   6.1588  172.589   17.225  190.251   24.462  155.221   24.258  128.254   8.3657  115.668   9.2248 12.58585 12.45314 
1 1 1   -2   -9   29 o  237.830   7.4825  651.882   40.745  670.635   57.610  633.114   57.633  240.609   10.470  233.692   10.787 6.916718 15.03230 
1 1 1   -2   -9   30 o  102.329   6.0974  120.852   14.239  117.530   20.114  124.188   20.159  100.528   8.8171  103.396   8.5822 -2.867104 12.30428 
1 1 1   -2   -9   31 o  128.385   8.8146  191.283   25.785   0.0000   0.0000  191.283   25.785  ?   ?   128.385   8.8146 0.000000 8.814627 
1 1 1   -2   -9   32 o  111.446   6.1455  143.391   15.640  141.868   22.084  144.923   22.153  110.436   8.7956  111.638   8.7252 -1.202690 12.38922 
1 1 1   -2   -9   33 o  135.233   6.2693  211.115   19.383  197.655   27.342  224.714   27.482  130.300   9.2128  139.092   8.6618 -8.792603 12.64529 
1 1 1   -2   -9   34 o  213.260   7.1611  525.758   34.960  507.930   49.356  543.710   49.527  208.646   10.351  216.001   10.029 -7.355438 14.41299 
1 1 1   -2   -9   35 o  324.528   9.0468  1225.33   67.239  1177.79   95.052  1272.96   95.129  315.563   13.168  328.467   12.657 -12.90457 18.26491 
1 1 1   -2   -9   36 o   26.140   10.087   5.3477   8.5593   0.0000   0.0000   5.3477   8.5593  ?   ?    26.140   10.087 0.000000 10.08669 
1 1 1   -2   -9   37 o  127.614   8.9457  191.622   26.005  191.622   26.005   0.0000   0.0000  127.614   8.9457  ?   ?  0.000000 8.945674 
1 1 1   -2   -9   38 o   40.790   10.772   20.551   10.221   20.551   10.221   0.0000   0.0000   40.790   10.772  ?   ?  0.000000 10.77235 
1 1 1   -2   -9   39 o   65.605   9.4040   52.107   13.739   52.107   13.739   0.0000   0.0000   65.605   9.4040  ?   ?  0.000000 9.404032 
1 1 1   -2   -9   40 o   64.423   6.9045   49.264   10.038   54.351   13.297   42.523   15.306   66.991   8.8764   57.907   11.928 9.084232 14.86808 
1 1 1   -2   -9   41 o  150.910   9.6817  277.167   33.317   0.0000   0.0000  277.167   33.317  ?   ?   150.910   9.6817 0.000000 9.681682 
1 1 1   -2   -9   42 o   45.188   12.238   26.920   12.988   0.0000   0.0000   26.920   12.988  ?   ?    45.188   12.238 0.000000 12.23840 
1 1 1   -2   -9   43 o   23.056   8.8671   4.7951   6.5991   2.0436   7.8188   11.609   12.304   22.090   9.2345   32.416   12.192 -10.32619 15.29443 
1 1 1   -2   -9   44 o   73.312   7.8322   65.825   12.959   68.790   18.308   62.848   18.347   72.538   11.384   68.765   12.079 3.772659 16.59824 
1 1 1   -2   -9   45 o   55.945   8.7600   39.659   10.866   36.325   15.985   42.524   14.816   50.326   13.554   55.825   11.939 -5.498981 18.06253 
1 1 1   -2   -9   46 o   28.724   9.9957   10.259   8.0645  -0.9026   11.251   22.055   11.566   23.405   10.415   39.687   11.827 -16.28237 15.75934 
1 1 1   -2   -9   47 o   23.466   10.175   1.3963   10.120   1.3963   10.120   0.0000   0.0000   23.466   10.175  ?   ?  0.000000 10.17475 
1 1 1   -2   -8    1 o  751.536   24.946  6513.99  429.191  6513.99  429.191   0.0000   0.0000  751.536   24.946  ?   ?  0.000000 24.94619 
1 1 1   -2   -8    2 o  246.540   10.706  698.678   60.362  698.678   60.362   0.0000   0.0000  246.540   10.706  ?   ?  0.000000 10.70571 
1 1 1   -2   -8    3 o  397.047   10.241  1809.84   93.138  1763.67  131.915  1855.73  131.520  391.612   14.720  401.754   14.303 -10.14108 20.52453 
1 1 1   -2   -8    4 o  702.182   16.505  5666.03  265.679  5332.80  375.922  5998.56  375.531  679.809   24.160  721.315   22.739 -41.50531 33.17782 
1 1 1   -2   -8    5 o  635.184   15.068  4635.35  219.412  4697.32  310.496  4573.54  310.095  638.331   21.248  629.811   21.509 8.520203 30.23433 
1 1 1   -2   -8    6 o  371.632   13.801  1588.72  117.369   0.0000   0.0000  1588.72  117.369  ?   ?   371.632   13.801 0.000000 13.80056 
1 1 1   -2   -8    7 o  557.696   19.112  3586.77  243.979   0.0000   0.0000  3586.77  243.979  ?   ?   557.696   19.112 0.000000 19.11165 
1 1 1   -2   -8    8 o  591.980   14.178  4029.02  192.404  3978.34  272.240  4079.59  271.961  586.978   20.262  594.468   19.985 -7.489380 28.45942 
1 1 1   -2   -8    9 o  780.024   18.195  7010.47  325.350  6966.22  460.237  7054.67  459.994  775.064   25.939  780.036   25.759 -4.972107 36.55657 
1 1 1   -2   -8   10 o  136.348   6.0167  213.623   18.760  236.052   26.654  191.604   26.409  143.204   8.1528  128.901   8.9937 14.30284 12.13899 
1 1 1   -2   -8   11 o  681.801   16.063  5345.98  251.061  5811.03  355.142  4881.39  354.967  709.505   21.861  649.772   23.871 59.73267 32.36832 
1 1 1   -2   -8   12 o  888.305   20.515  9084.33  417.774  8829.01  590.823  9339.64  590.820  873.199   29.558  898.373   28.725 -25.17389 41.21624 
1 1 1   -2   -8   13 o  676.642   15.942  5259.30  247.290  4866.01  349.676  5652.78  349.765  649.606   23.520  700.503   21.807 -50.89709 32.07376 
1 1 1   -2   -8   14 o  811.093   26.742  7589.10  496.560  7589.10  496.560   0.0000   0.0000  811.093   26.742  ?   ?  0.000000 26.74215 
1 1 1   -2   -8   15 o  586.460   19.933  3958.15  267.590  3958.15  267.590   0.0000   0.0000  586.460   19.933  ?   ?  0.000000 19.93262 
1 1 1   -2   -8   16 o  1044.56   23.910 12560.83  572.545 12248.54  809.559 12873.34  809.842  1028.55   34.382  1054.74   33.536 -26.18945 48.02891 
1 1 1   -2   -8   17 o  225.049   10.201  582.222   52.493  582.222   52.493   0.0000   0.0000  225.049   10.201  ?   ?  0.000000 10.20130 
1 1 1   -2   -8   18 o  310.294   8.6528  1105.25   61.490  1161.76   86.824  1048.38   87.097  317.927   11.934  301.942   12.611 15.98575 17.36225 
1 1 1   -2   -8   19 o  506.389   17.644  2952.99  204.507   0.0000   0.0000  2952.99  204.507  ?   ?   506.389   17.644 0.000000 17.64362 
1 1 1   -2   -8   20 o  664.530   22.362  5101.59  340.173   0.0000   0.0000  5101.59  340.173  ?   ?   664.530   22.362 0.000000 22.36170 
1 1 1   -2   -8   21 o  901.717   20.871  9389.87  431.435  9324.46  609.937  9455.37  610.347  894.651   29.781  901.009   29.590 -6.357605 41.98144 
1 1 1   -2   -8   22 f  318.353   8.8007  1164.59   64.166  1119.16   90.556  1210.40   90.936  311.651   12.702  324.183   12.258 -12.53204 17.65207 
1 1 1   -2   -8   23 o  119.044   6.1335  163.039   16.682  150.572   23.467  175.775   23.719  114.126   9.0435  123.425   8.4336 -9.298309 12.36569 
1 1 1   -2   -8   24 o  290.843   8.3242  972.718   55.444  922.920   78.254  1022.91   78.566  282.781   12.099  297.824   11.529 -15.04282 16.71273 
1 1 1   -2   -8   25 o  410.938   10.558  1945.90   99.383  1860.51  140.392  2031.67  140.707  400.646   15.314  418.882   14.676 -18.23511 21.21055 
1 1 1   -2   -8   26 o  277.089   8.1003  883.628   51.399  893.198   72.582  874.002   72.796  278.034   11.412  274.994   11.573 3.040283 16.25328 
1 1 1   -2   -8   27 o   51.461   10.340   31.617   11.775   31.617   11.775   0.0000   0.0000   51.461   10.340  ?   ?  0.000000 10.34040 
1 1 1   -2   -8   28 o  271.879   11.421  856.021   71.025  856.021   71.025   0.0000   0.0000  271.879   11.421  ?   ?  0.000000 11.42102 
1 1 1   -2   -8   29 o  127.361   6.1327  186.889   17.853  173.713   25.200  200.166   25.296  122.397   9.0451  131.525   8.4341 -9.128304 12.36717 
1 1 1   -2   -8   30 o  223.333   7.2601  574.941   37.121  603.719   52.473  546.109   52.521  228.278   10.052  216.962   10.592 11.31555 14.60203 
1 1 1   -2   -8   31 o  144.568   6.3304  240.952   20.929  233.830   29.408  248.261   29.792  141.974   9.0832  146.337   8.9232 -4.362183 12.73297 
1 1 1   -2   -8   32 o  115.533   8.9369  155.202   23.486   0.0000   0.0000  155.202   23.486  ?   ?   115.533   8.9369 0.000000 8.936882 
1 1 1   -2   -8   33 o  129.188   6.2147  192.640   18.351  207.616   25.946  177.648   25.959  133.731   8.5074  123.517   9.2347 10.21426 12.55605 
1 1 1   -2   -8   34 o  423.218   10.943  2088.82  106.083  2094.14  150.047  2083.52  150.001  420.059   15.609  418.958   15.645 1.101288 22.10025 
1 1 1   -2   -8   35 o  152.728   6.4479  269.684   22.524  289.553   31.882  249.884   31.827  157.674   8.8560  146.249   9.5451 11.42540 13.02065 
1 1 1   -2   -8   36 o  117.095   6.1945  158.826   16.569  142.492   23.380  175.307   23.485  110.143   9.3476  122.511   8.4131 -12.36840 12.57605 
1 1 1   -2   -8   37 o  127.309   6.2482  188.102   18.180  173.092   25.698  203.140   25.722  121.188   9.3216  131.608   8.5721 -10.42059 12.66386 
1 1 1   -2   -8   38 o  106.453   8.8514  134.130   21.405  134.130   21.405   0.0000   0.0000  106.453   8.8514  ?   ?  0.000000 8.851377 
1 1 1   -2   -8   39 f   43.009   10.601   23.013   10.385   23.013   10.385   0.0000   0.0000   43.009   10.601  ?   ?  0.000000 10.60124 
1 1 1   -2   -8   40 o   91.749   6.2380   98.786   13.042   91.826   18.219  106.102   18.679   87.237   9.2509   94.066   8.7630 -6.829033 12.74245 
1 1 1   -2   -8   41 o   40.216   12.119   20.560   12.092   0.0000   0.0000   20.560   12.092  ?   ?    40.216   12.119 0.000000 12.11863 
1 1 1   -2   -8   42 o   71.763   10.308   64.480   16.472   0.0000   0.0000   64.480   16.472  ?   ?    71.763   10.308 0.000000 10.30836 
1 1 1   -2   -8   43 o   58.779   11.336   44.920   14.721   0.0000   0.0000   44.920   14.721  ?   ?    58.779   11.336 0.000000 11.33564 
1 1 1   -2   -8   44 o   68.887   7.2134   57.540   11.223   48.435   14.576   70.795   17.587   61.148   10.793   74.281   10.631 -13.13388 15.14919 
1 1 1   -2   -8   45 o   58.657   8.3847   43.085   10.954   44.756   14.838   41.081   16.241   57.698   11.620   54.048   13.219 3.649830 17.60040 
1 1 1   -2   -8   46 o   34.162   10.077   15.520   8.4306   20.624   11.821   10.236   12.027   38.496   12.053   30.461   11.900 8.034695 16.93781 
1 1 1   -2   -8   47 o   24.922   9.5460   6.4339   7.6271   11.107   10.549   1.3158   11.040   30.308   11.312   24.291   10.579 6.017637 15.48758 
1 1 1   -2   -7    1 o  1255.75   28.607 18186.36  823.536 17993.00  1164.97 18379.50  1164.34  1244.44   40.891  1257.94   40.428 -13.49878 57.50254 
1 1 1   -2   -7    2 o  238.766   10.532  655.276   57.506  655.276   57.506   0.0000   0.0000  238.766   10.532  ?   ?  0.000000 10.53201 
1 1 1   -2   -7    3 f  697.664   23.296  5609.27  372.071  5609.27  372.071   0.0000   0.0000  697.664   23.296  ?   ?  0.000000 23.29648 
1 1 1   -2   -7    4 o  1062.51   24.355 13004.41  593.234 11587.89  839.094 14420.03  838.825  999.181   36.695  1116.12   32.820 -116.9387 49.23048 
1 1 1   -2   -7    5 o  734.469   17.179  6199.78  289.244  6234.38  409.192  6165.22  408.913  735.137   24.314  731.021   24.435 4.116028 34.47094 
1 1 1   -2   -7    6 f  832.863   19.317  7980.92  368.809  7583.83  521.695  8377.65  521.454  809.692   28.149  851.434   26.749 -41.74133 38.83105 
1 1 1   -2   -7    7 o  724.143   24.126  6057.96  399.953   0.0000   0.0000  6057.96  399.953  ?   ?   724.143   24.126 0.000000 24.12640 
1 1 1   -2   -7    8 o  188.879   9.4229  410.439   40.672   0.0000   0.0000  410.439   40.672  ?   ?   188.879   9.4229 0.000000 9.422948 
1 1 1   -2   -7    9 o  763.451   17.827  6713.39  312.009  6953.84  441.360  6473.19  441.134  774.839   24.880  747.263   25.790 27.57617 35.83461 
1 1 1   -2   -7   10 o  292.658   8.3030  983.554   55.648  1089.92   78.808  877.771   78.591  307.866   11.185  276.124   12.448 31.74265 16.73449 
1 1 1   -2   -7   11 f  720.110   16.894  5967.24  278.889  5673.33  394.443  6261.05  394.374  700.191   24.612  735.935   23.406 -35.74463 33.96425 
1 1 1   -2   -7   12 o   46.121   6.0411   24.808   6.2338   22.943   8.8222   26.668   8.8096   43.913   9.0643   47.514   8.3948 -3.601669 12.35450 
1 1 1   -2   -7   13 o  657.982   15.549  4973.44  234.541  4934.27  331.672  5012.61  331.711  654.275   22.145  659.482   21.972 -5.207703 31.19547 
1 1 1   -2   -7   14 o  799.779   18.573  7351.20  340.528  7190.91  481.530  7511.56  481.627  789.467   26.645  807.008   26.068 -17.54108 37.27570 
1 1 1   -2   -7   15 o  265.368   11.101  809.291   67.385  809.291   67.385   0.0000   0.0000  265.368   11.101  ?   ?  0.000000 11.10138 
1 1 1   -2   -7   16 o  1070.21   34.846 13259.34  853.765 13259.34  853.765   0.0000   0.0000  1070.21   34.846  ?   ?  0.000000 34.84558 
1 1 1   -2   -7   17 o  880.520   20.320  8916.22  410.172  8587.53  579.901  9245.29  580.241  862.100   29.385  894.794   28.323 -32.69458 40.81267 
1 1 1   -2   -7   18 f  444.386   11.175  2267.51  113.749  2238.46  160.668  2296.71  161.063  441.131   15.914  446.857   15.747 -5.726166 22.38809 
1 1 1   -2   -7   19 o  413.487   15.012  1966.91  142.062   0.0000   0.0000  1966.91  142.062  ?   ?   413.487   15.012 0.000000 15.01201 
1 1 1   -2   -7   20 o  335.354   9.1092  1291.37   69.965  1340.18   98.774  1242.22   99.118  341.361   12.644  328.581   13.185 12.78033 18.26805 
1 1 1   -2   -7   21 o  597.846   20.371  4128.69  278.778   0.0000   0.0000  4128.69  278.778  ?   ?   597.846   20.371 0.000000 20.37066 
1 1 1   -2   -7   22 o  519.211   12.692  3100.43  151.074  3056.51  213.484  3144.48  213.818  514.307   18.135  521.717   17.904 -7.410339 25.48425 
1 1 1   -2   -7   23 o  407.466   10.482  1909.90   97.827  1954.46  138.219  1865.17  138.479  411.491   14.676  401.896   15.057 9.595306 21.02607 
1 1 1   -2   -7   24 o  134.774   6.2069  208.905   19.125  209.957   26.968  207.841   27.127  134.887   8.7688  134.193   8.8678 0.6944122 12.47118 
1 1 1   -2   -7   25 o  336.661   9.1480  1304.42   70.537  1298.28   99.638  1310.58   99.870  335.178   12.992  336.772   12.960 -1.593414 18.35092 
1 1 1   -2   -7   26 o  243.359   7.5510  681.304   42.075  684.554   59.457  678.045   59.548  243.499   10.677  242.325   10.746 1.173874 15.14884 
1 1 1   -2   -7   27 o  203.920   6.9796  478.450   32.580  452.317   45.913  504.953   46.238  197.841   10.157  209.141   9.6703 -11.29947 14.02440 
1 1 1   -2   -7   28 o  262.456   11.157  797.163   66.975  797.163   66.975   0.0000   0.0000  262.456   11.157  ?   ?  0.000000 11.15699 
1 1 1   -2   -7   29 o  107.528   8.5688  134.076   20.948  134.076   20.948   0.0000   0.0000  107.528   8.5688  ?   ?  0.000000 8.568847 
1 1 1   -2   -7   30 o  151.209   6.3608  263.430   22.000  248.704   31.168  278.051   31.057  146.473   9.3308  155.003   8.7759 -8.529572 12.80943 
1 1 1   -2   -7   31 o   50.929   7.0185   30.424   7.9766   41.760   11.245   18.946   11.316   59.574   8.4727   40.005   11.640 19.56958 14.39750 
1 1 1   -2   -7   32 o  106.384   6.2372  130.689   15.145  128.669   21.373  132.725   21.462  105.144   8.9524  106.819   8.8436 -1.675362 12.58394 
1 1 1   -2   -7   33 o  172.575   9.4068  345.925   37.074   0.0000   0.0000  345.925   37.074  ?   ?   172.575   9.4068 0.000000 9.406789 
1 1 1   -2   -7   34 o   94.365   6.2527  103.053   13.450   91.827   19.248  113.764   18.802   88.445   9.6497   98.811   8.3795 -10.36607 12.78012 
1 1 1   -2   -7   35 f  178.435   6.7124  368.076   27.408  379.473   38.792  356.715   38.731  180.447   9.4101  174.848   9.7007 5.599777 13.51494 
1 1 1   -2   -7   36 o   96.474   6.2441  107.935   13.735  101.281   19.177  114.944   19.682   92.820   9.1306   99.030   8.7599 -6.209709 12.65324 
1 1 1   -2   -7   37 o  135.619   6.2955  213.352   19.519  223.028   27.675  203.774   27.535  137.898   8.8002  131.654   9.1808 6.243637 12.71734 
1 1 1   -2   -7   38 o   77.959   9.0212   72.349   15.825   72.349   15.825   0.0000   0.0000   77.959   9.0212  ?   ?  0.000000 9.021231 
1 1 1   -2   -7   39 o   25.876   9.7609   6.0356   7.8994   6.0356   7.8994   0.0000   0.0000   25.876   9.7609  ?   ?  0.000000 9.760876 
1 1 1   -2   -7   41 o   44.375   7.4967   23.873   7.3547   41.491   10.107   4.0412   10.723   58.728   7.6917   26.738   10.961 31.98986 13.39053 
1 1 1   -2   -7   42 o   17.289   7.5580  -0.8450   5.6809  -5.1018   6.9236   7.9255   9.9380   16.667   7.7056   28.644   10.915 -11.97677 13.36090 
1 1 1   -2   -7   43 o   19.398   8.9827  -6.5904   9.4661   0.0000   0.0000  -6.5904   9.4661  ?   ?    19.398   8.9827 0.000000 8.982743 
1 1 1   -2   -7   44 o   75.366   11.002   73.168   18.449   0.0000   0.0000   73.168   18.449  ?   ?    75.366   11.002 0.000000 11.00241 
1 1 1   -2   -7   45 o   37.334   10.122   18.302   8.8782   14.675   13.247   21.260   11.962   34.511   12.714   39.590   12.079 -5.079750 17.53694 
1 1 1   -2   -7   46 o   46.319   9.3182   27.905   9.5514   21.841   13.700   33.640   13.323   39.386   13.036   49.246   11.929 -9.860138 17.67040 
1 1 1   -2   -7   47 o   37.250   10.198   18.679   8.9618   13.348   11.794   25.963   13.786   32.499   11.992   42.379   12.974 -9.880203 17.66751 
1 1 1   -2   -6    1 o  1000.61   22.979 11521.63  527.097 11040.41  745.755 12002.01  745.102  976.807   33.352  1018.90   31.939 -42.08984 46.17881 
1 1 1   -2   -6    2 o  558.475   13.484  3579.89  172.627  3441.41  244.387  3717.79  243.878  546.813   19.527  568.463   18.740 -21.64960 27.06452 
1 1 1   -2   -6    3 o  1634.62   53.206 31309.75  1991.12 31309.75  1991.12   0.0000   0.0000  1634.62   53.206  ?   ?  0.000000 53.20590 
1 1 1   -2   -6    4 o  312.458   12.297  1122.09   87.910  1122.09   87.910   0.0000   0.0000  312.458   12.297  ?   ?  0.000000 12.29690 
1 1 1   -2   -6    5 o  648.290   15.350  4826.75  228.128  4696.36  322.729  4956.97  322.515  638.432   22.084  656.019   21.474 -17.58685 30.80346 
1 1 1   -2   -6    6 o  386.707   10.042  1716.82   88.948  1781.38  125.878  1652.44  125.706  393.628   13.972  379.052   14.493 14.57645 20.13112 
1 1 1   -2   -6    7 o  1110.17   25.412 14221.79  646.727 14008.83  914.693 14434.67  914.529  1097.41   36.409  1114.23   35.850 -16.81885 51.09627 
1 1 1   -2   -6    8 f  287.940   8.2295  951.893   54.266  862.275   76.779  1041.35   76.709  273.751   12.266  300.980   11.137 -27.22928 16.56729 
1 1 1   -2   -6    9 o  183.581   9.3276  387.783   39.127   0.0000   0.0000  387.783   39.127  ?   ?   183.581   9.3276 0.000000 9.327639 
1 1 1   -2   -6   10 o  671.013   15.845  5181.17  243.741  5401.95  344.789  4960.61  344.613  683.571   22.031  654.771   22.994 28.79993 31.84505 
1 1 1   -2   -6   11 o  843.454   19.563  8200.12  378.269  8659.25  535.027  7741.25  534.880  864.146   27.041  816.441   28.622 47.70526 39.37587 
1 1 1   -2   -6   12 o  591.426   14.158  4019.23  191.955  4032.28  271.498  4006.17  271.432  591.317   20.057  589.387   20.119 1.930481 28.40884 
1 1 1   -2   -6   13 o  340.576   9.1680  1331.58   71.514  1359.18  101.143  1303.99  101.130  343.836   12.854  336.752   13.125 7.084381 18.37128 
1 1 1   -2   -6   14 o  464.519   11.550  2475.93  122.991  2400.68  173.883  2551.28  173.989  456.844   16.631  471.021   16.137 -14.17764 23.17301 
1 1 1   -2   -6   15 o  555.138   13.392  3536.92  170.424  3303.52  240.930  3770.66  241.103  535.756   19.650  572.570   18.392 -36.81396 26.91470 
1 1 1   -2   -6   16 o  1159.38   37.672 15579.49  999.929 15579.49  999.929   0.0000   0.0000  1159.38   37.672  ?   ?  0.000000 37.67215 
1 1 1   -2   -6   17 o  918.923   30.096  9756.82  633.135  9756.82  633.135   0.0000   0.0000  918.923   30.096  ?   ?  0.000000 30.09566 
1 1 1   -2   -6   18 o  1238.79   40.320 17854.11  1143.51   0.0000   0.0000 17854.11  1143.51  ?   ?   1238.79   40.320 0.000000 40.31994 
1 1 1   -2   -6   19 o  920.737   21.221  9760.82  447.918  9622.16  633.262  9899.64  633.642  911.557   30.346  924.749   29.929 -13.19159 42.62219 
1 1 1   -2   -6   20 o  487.660   12.033  2730.59  134.515  2641.18  190.044  2820.35  190.423  478.853   17.341  494.921   16.808 -16.06787 24.14984 
1 1 1   -2   -6   21 o  243.278   7.5401  679.613   42.000  644.302   59.243  715.293   59.553  236.623   10.951  249.387   10.440 -12.76379 15.13005 
1 1 1   -2   -6   22 o  474.236   16.760  2595.34  181.926   0.0000   0.0000  2595.34  181.926  ?   ?   474.236   16.760 0.000000 16.76044 
1 1 1   -2   -6   23 o  527.613   12.877  3204.23  155.753  3161.64  220.102  3246.94  220.434  522.641   18.399  529.714   18.180 -7.072937 25.86557 
1 1 1   -2   -6   24 o  189.852   6.7779  414.268   29.452  441.312   41.572  387.016   41.732  195.732   9.2913  183.194   9.9746 12.53784 13.63162 
1 1 1   -2   -6   25 o  258.574   7.8019  768.850   46.194  814.351   65.360  723.435   65.298  265.744   10.751  250.348   11.408 15.39603 15.67541 
1 1 1   -2   -6   26 o  211.737   7.0682  515.617   34.261  522.909   48.384  508.285   48.520  212.882   9.9418  209.853   10.116 3.029144 14.18315 
1 1 1   -2   -6   27 o  114.455   6.0394  150.858   15.790  156.877   22.286  144.791   22.376  116.475   8.4028  111.824   8.7995 4.650398 12.16709 
1 1 1   -2   -6   28 o  133.896   6.1711  206.406   18.891  218.825   26.678  193.916   26.755  137.609   8.4982  129.431   9.0745 8.177612 12.43247 
1 1 1   -2   -6   29 o  300.213   12.106  1045.52   83.149  1045.52   83.149   0.0000   0.0000  300.213   12.106  ?   ?  0.000000 12.10647 
1 1 1   -2   -6   30 o  178.113   9.4240  367.278   38.342  367.278   38.342   0.0000   0.0000  178.113   9.4240  ?   ?  0.000000 9.423963 
1 1 1   -2   -6   31 o  398.005   10.376  1834.91   94.592  1869.21  133.877  1800.71  133.671  399.653   14.637  392.107   14.898 7.546082 20.88523 
1 1 1   -2   -6   32 o  210.950   7.1022  513.235   34.296  484.050   48.517  542.385   48.488  204.131   10.402  216.267   9.8056 -12.13612 14.29523 
1 1 1   -2   -6   33 o  165.640   6.5530  316.517   24.834  323.127   35.290  310.032   34.953  166.833   9.2636  163.383   9.3714 3.450027 13.17715 
1 1 1   -2   -6   34 o  209.881   10.114  512.869   48.520   0.0000   0.0000  512.869   48.520  ?   ?   209.881   10.114 0.000000 10.11413 
1 1 1   -2   -6   35 o   40.476   8.3359   19.662   7.4771   22.318   10.136   16.490   11.075   42.929   10.408   37.577   11.652 5.351856 15.62337 
1 1 1   -2   -6   36 o  186.328   6.8254  401.980   29.105  409.759   41.247  394.265   41.075  187.197   9.6441  183.557   9.7968 3.640335 13.74725 
1 1 1   -2   -6   37 o  166.863   9.4508  326.991   36.004  326.991   36.004   0.0000   0.0000  166.863   9.4508  ?   ?  0.000000 9.450820 
1 1 1   -2   -6   38 o  140.964   9.1603  234.589   29.441   0.0000   0.0000  234.589   29.441  ?   ?   140.964   9.1603 0.000000 9.160265 
1 1 1   -2   -6   39 o   64.212   9.3717   49.751   13.389   0.0000   0.0000   49.751   13.389  ?   ?    64.212   9.3717 0.000000 9.371669 
1 1 1   -2   -6   40 o  149.312   6.4621  260.963   22.067  258.279   31.349  263.599   31.067  146.883   9.3587  148.520   9.1695 -1.635986 13.10211 
1 1 1   -2   -6   41 o   81.592   9.0705   80.632   16.679   80.632   16.679   0.0000   0.0000   81.592   9.0705  ?   ?  0.000000 9.070481 
1 1 1   -2   -6   42 o   35.056   9.3825   15.438   7.6887   20.623   9.7001   6.6759   12.611   40.227   10.432   29.773   12.004 10.45405 15.90347 
1 1 1   -2   -6   43 o   75.682   6.9759   68.678   11.967   68.726   16.105   68.619   17.881   74.244   9.6936   73.395   10.963 0.8487701 14.63410 
1 1 1   -2   -6   44 o   80.025   10.757   81.796   19.235   0.0000   0.0000   81.796   19.235  ?   ?    80.025   10.757 0.000000 10.75735 
1 1 1   -2   -6   45 o   45.748   12.207   28.588   13.039   0.0000   0.0000   28.588   13.039  ?   ?    45.748   12.207 0.000000 12.20705 
1 1 1   -2   -6   46 o   42.261   9.3668   23.300   8.8361   18.171   11.381   31.084   14.020   36.607   11.868   46.871   12.724 -10.26441 17.40013 
1 1 1   -2   -6   47 o   25.865   9.2546   7.8000   6.9505   11.446   8.9104   2.1341   11.108   30.160   10.506   24.885   10.724 5.275606 15.01309 
1 1 1   -2   -5    1 o  904.345   20.894  9404.83  433.160  8760.94  612.911 10047.33  612.252  870.660   30.756  932.959   28.660 -62.29913 42.04005 
1 1 1   -2   -5    2 o  493.244   12.148  2791.72  137.367  2756.37  194.539  2826.88  193.994  489.524   17.363  495.780   17.094 -6.255554 24.36566 
1 1 1   -2   -5    3 o  1167.86   26.576 15715.81  711.517 17718.24  1006.53 13715.67  1005.95  1236.97   35.532  1086.53   40.457 150.4426 53.84481 
1 1 1   -2   -5    4 o  564.925   19.333  3672.55  250.011  3672.55  250.011   0.0000   0.0000  564.925   19.333  ?   ?  0.000000 19.33344 
1 1 1   -2   -5    5 o  242.477   10.616  675.797   58.869  675.797   58.869   0.0000   0.0000  242.477   10.616  ?   ?  0.000000 10.61627 
1 1 1   -2   -5    6 o  516.700   12.617  3064.28  149.454  2978.79  211.470  3149.59  211.250  508.755   18.161  523.213   17.638 -14.45868 25.31611 
1 1 1   -2   -5    7 o  587.274   14.070  3960.65  189.418  4034.78  267.949  3886.59  267.805  591.877   19.776  580.841   20.143 11.03522 28.22783 
1 1 1   -2   -5    8 o  1466.40   33.463 24955.50  1124.91 24100.31  1590.92 25810.57  1590.82  1430.55   48.582  1481.84   46.889 -51.29016 67.51868 
1 1 1   -2   -5    9 o  268.471   7.8959  827.578   48.543  841.000   68.702  814.195   68.598  270.417   11.106  266.052   11.273 4.365448 15.82473 
1 1 1   -2   -5   10 o  673.768   22.633  5249.67  349.082   0.0000   0.0000  5249.67  349.082  ?   ?   673.768   22.633 0.000000 22.63265 
1 1 1   -2   -5   11 o   31.388   6.4634   11.717   4.4957   7.5662   6.3607   15.861   6.3551   26.532   8.8854   36.485   7.8323 -9.953281 11.84463 
1 1 1   -2   -5   12 o  496.512   12.202  2831.16  138.885  2880.73  196.462  2781.64  196.364  500.079   17.163  491.350   17.461 8.729034 24.48335 
1 1 1   -2   -5   13 o  500.876   12.288  2880.08  141.090  2781.45  199.542  2978.69  199.520  491.495   17.739  508.720   17.133 -17.22525 24.66183 
1 1 1   -2   -5   14 o  635.109   15.064  4632.09  219.329  4460.64  310.157  4803.59  310.199  622.235   21.777  645.857   20.979 -23.62164 30.23820 
1 1 1   -2   -5   15 o  305.726   12.100  1074.16   84.639  1074.16   84.639   0.0000   0.0000  305.726   12.100  ?   ?  0.000000 12.10039 
1 1 1   -2   -5   16 o  878.771   20.278  8877.10  408.518  8589.57  577.655  9164.79  577.808  862.596   29.254  891.240   28.317 -28.64319 40.71421 
1 1 1   -2   -5   18 o  566.288   19.351  3691.47  250.847  3691.47  250.847   0.0000   0.0000  566.288   19.351  ?   ?  0.000000 19.35134 
1 1 1   -2   -5   19 o  666.339   15.735  5101.40  240.355  5014.24  339.775  5188.71  340.051  659.428   22.509  670.879   22.141 -11.45129 31.57359 
1 1 1   -2   -5   20 o  622.986   14.825  4459.90  211.719  4287.94  299.250  4632.24  299.584  609.646   21.445  633.826   20.646 -24.17987 29.76822 
1 1 1   -2   -5   21 o  717.663   16.842  5927.59  277.092  5574.78  391.685  6281.06  392.049  693.941   24.661  737.043   23.232 -43.10175 33.88054 
1 1 1   -2   -5   22 o  475.334   11.804  2596.62  128.623  2600.26  181.810  2592.96  181.992  474.750   16.731  474.075   16.772 0.6751099 23.69071 
1 1 1   -2   -5   23 o  124.793   8.8436  179.738   25.136   0.0000   0.0000  179.738   25.136  ?   ?   124.793   8.8436 0.000000 8.843573 
1 1 1   -2   -5   24 o  412.164   15.035  1963.17  141.822   0.0000   0.0000  1963.17  141.822  ?   ?   412.164   15.035 0.000000 15.03495 
1 1 1   -2   -5   25 o  333.676   9.0914  1281.04   69.478  1243.14   98.165  1319.09   98.349  328.032   13.080  337.992   12.716 -9.959778 18.24224 
1 1 1   -2   -5   26 f  307.056   8.6162  1085.08   60.590  1048.91   85.619  1121.37   85.757  301.231   12.425  311.560   12.029 -10.32889 17.29431 
1 1 1   -2   -5   27 o  140.180   6.2119  226.119   19.913  226.231   28.128  226.006   28.193  139.939   8.8129  139.865   8.8381 0.7302856E-01 12.48115 
1 1 1   -2   -5   28 o  117.061   6.0508  157.827   16.183  137.584   22.813  178.330   22.959  108.901   9.2246  124.230   8.1061 -15.32819 12.28014 
1 1 1   -2   -5   29 o  193.217   6.8163  429.830   30.145  437.683   42.637  421.981   42.626  194.557   9.5892  190.995   9.7678 3.561661 13.68802 
1 1 1   -2   -5   30 o  129.885   8.7682  195.425   25.955  195.425   25.955   0.0000   0.0000  129.885   8.7682  ?   ?  0.000000 8.768189 
1 1 1   -2   -5   31 o  254.406   11.075  751.401   64.436  751.401   64.436   0.0000   0.0000  254.406   11.075  ?   ?  0.000000 11.07497 
1 1 1   -2   -5   32 o   86.191   6.0975   85.887   11.970   73.763   16.930   98.005   16.927   79.318   9.4998   91.817   8.1255 -12.49932 12.50077 
1 1 1   -2   -5   33 o  284.173   8.2905  933.495   53.951  925.777   76.406  941.169   76.190  281.758   11.856  284.149   11.722 -2.390900 16.67182 
1 1 1   -2   -5   34 o  220.818   7.2676  563.307   36.739  542.230   52.040  584.250   51.875  215.707   10.556  224.073   10.125 -8.365646 14.62672 
1 1 1   -2   -5   35 o  129.480   8.8484  195.282   26.107   0.0000   0.0000  195.282   26.107  ?   ?   129.480   8.8484 0.000000 8.848433 
1 1 1   -2   -5   36 o  161.776   6.5495  302.835   24.239  311.781   34.313  293.923   34.246  163.413   9.1967  158.564   9.4643 4.849258 13.19667 
1 1 1   -2   -5   37 o   44.683   10.534   24.386   10.613   24.386   10.613   0.0000   0.0000   44.683   10.534  ?   ?  0.000000 10.53419 
1 1 1   -2   -5   38 o   24.702   8.7841   6.2336   6.2522  -1.0068   8.8929   13.310   8.7919   21.960   9.5297   33.518   10.379 -11.55847 14.09055 
1 1 1   -2   -5   39 o   57.834   6.6817   39.462   8.6959   38.819   12.378   40.088   12.220   56.428   9.9309   57.464   9.6153 -1.035904 13.82308 
1 1 1   -2   -5   40 o  168.210   9.5999  338.813   36.865   0.0000   0.0000  338.813   36.865  ?   ?   168.210   9.5999 0.000000 9.599946 
1 1 1   -2   -5   41 o   63.226   6.4429   47.302   9.2082   54.155   13.162   40.731   12.887   66.845   8.8028   57.297   10.184 9.547813 13.46150 
1 1 1   -2   -5   42 o  128.783   9.3622  201.891   27.451  201.891   27.451   0.0000   0.0000  128.783   9.3622  ?   ?  0.000000 9.362249 
1 1 1   -2   -5   43 f   66.801   7.4169   53.875   11.167   49.885   14.376   59.945   17.732   62.808   10.344   68.082   11.788 -5.274212 15.68287 
1 1 1   -2   -5   44 o   40.737   9.4251   21.177   8.6271   25.990   11.514   15.015   13.027   44.445   11.282   35.212   12.661 9.233337 16.95882 
1 1 1   -2   -5   45 o   61.884   11.932   51.136   16.314   0.0000   0.0000   51.136   16.314  ?   ?    61.884   11.932 0.000000 11.93235 
1 1 1   -2   -5   46 o   33.488   11.937   14.293   11.553   0.0000   0.0000   14.293   11.553  ?   ?    33.488   11.937 0.000000 11.93745 
1 1 1   -2   -5   47 o   76.865   7.2351   72.595   12.599   72.415   16.977   72.816   18.797   74.409   10.222   73.429   11.548 0.9804993 15.42225 
1 1 1   -2   -4    1 o  851.696   19.773  8338.72  386.068  7764.86  546.404  8910.82  545.563  819.974   29.114  878.898   27.110 -58.92316 39.78159 
1 1 1   -2   -4    2 f  1055.22   24.259 12818.86  586.820 10797.65  830.198 14837.06  829.581  964.804   37.608  1132.99   31.972 -168.1849 49.36127 
1 1 1   -2   -4    3 o  1001.91   22.998 11551.36  528.224 11357.45  747.320 11744.96  746.722  990.889   32.945  1007.83   32.362 -16.94012 46.18077 
1 1 1   -2   -4    4 o  425.917   10.824  2082.47  105.603  2004.59  149.572  2159.87  149.119  417.522   15.655  433.466   15.029 -15.94452 21.70125 
1 1 1   -2   -4    5 o  423.667   15.287  2063.65  148.230  2063.65  148.230   0.0000   0.0000  423.667   15.287  ?   ?  0.000000 15.28704 
1 1 1   -2   -4    6 o  614.560   20.806  4348.99  292.704  4348.99  292.704   0.0000   0.0000  614.560   20.806  ?   ?  0.000000 20.80616 
1 1 1   -2   -4    7 o  664.279   15.685  5068.97  238.862  5248.29  337.953  4889.97  337.652  674.882   21.873  651.286   22.650 23.59613 31.48683 
1 1 1   -2   -4    8 o  853.327   19.760  8380.26  386.547  8356.20  546.762  8404.31  546.557  849.896   28.102  852.367   28.009 -2.471191 39.67634 
1 1 1   -2   -4    9 o  979.909   22.555 11076.91  506.675 11019.64  716.632 11134.14  716.461  973.667   32.150  978.792   31.973 -5.125244 45.34220 
1 1 1   -2   -4   10 o  245.093   7.5179  689.762   42.191  667.503   59.721  711.940   59.612  240.868   10.843  248.803   10.475 -7.933990 15.07658 
1 1 1   -2   -4   11 o  110.723   8.2018  141.433   20.670   0.0000   0.0000  141.433   20.670  ?   ?   110.723   8.2018 0.000000 8.201754 
1 1 1   -2   -4   12 o  283.605   11.553  925.088   74.953   0.0000   0.0000  925.088   74.953  ?   ?   283.605   11.553 0.000000 11.55274 
1 1 1   -2   -4   13 o  496.596   12.204  2831.16  138.934  2839.97  196.563  2822.37  196.402  496.673   17.290  495.125   17.330 1.548126 24.48014 
1 1 1   -2   -4   14 o  434.883   15.570  2174.97  154.977  2174.97  154.977   0.0000   0.0000  434.883   15.570  ?   ?  0.000000 15.57031 
1 1 1   -2   -4   15 o  673.507   15.875  5208.82  245.102  5266.83  346.653  5150.83  346.600  676.276   22.391  668.744   22.641 7.532349 31.84288 
1 1 1   -2   -4   16 o  350.868   13.276  1414.83  106.594   0.0000   0.0000  1414.83  106.594  ?   ?   350.868   13.276 0.000000 13.27627 
1 1 1   -2   -4   17 o  1019.16   23.355 11953.16  545.653 11723.98  771.635 12182.38  771.705  1006.68   33.483  1026.38   32.840 -19.69135 46.89975 
1 1 1   -2   -4   18 o  627.932   14.921  4527.73  214.790  4463.61  303.694  4591.91  303.823  622.525   21.312  631.460   21.018 -8.935364 29.93210 
1 1 1   -2   -4   19 f  275.870   11.389  874.858   71.870  874.858   71.870   0.0000   0.0000  275.870   11.389  ?   ?  0.000000 11.38881 
1 1 1   -2   -4   20 o  625.320   14.875  4493.10  213.242  4324.36  301.444  4662.13  301.696  612.271   21.510  635.904   20.723 -23.63275 29.86861 
1 1 1   -2   -4   21 o  587.937   14.105  3973.10  190.107  3946.73  268.735  3999.51  268.968  584.818   20.075  588.744   19.957 -3.925476 28.30705 
1 1 1   -2   -4   22 f  247.549   7.5943  703.810   43.046  684.970   60.702  722.869   61.052  243.952   10.882  250.644   10.650 -6.692108 15.22576 
1 1 1   -2   -4   23 o  434.906   11.018  2175.61  109.762  2141.65  155.140  2209.65  155.313  430.713   15.739  437.551   15.508 -6.837952 22.09565 
1 1 1   -2   -4   24 o  168.370   9.3052  326.757   35.776   0.0000   0.0000  326.757   35.776  ?   ?   168.370   9.3052 0.000000 9.305182 
1 1 1   -2   -4   25 f  504.035   17.701  2948.44  204.212   0.0000   0.0000  2948.44  204.212  ?   ?   504.035   17.701 0.000000 17.70088 
1 1 1   -2   -4   26 o  365.935   9.7039  1542.19   81.333  1548.29  115.012  1536.08  115.032  365.794   13.740  364.331   13.798 1.462433 19.47201 
1 1 1   -2   -4   27 o  240.873   7.5212  667.552   41.480  618.253   58.601  717.057   58.723  231.279   11.085  249.250   10.299 -17.97057 15.13125 
1 1 1   -2   -4   28 o  116.349   6.0389  155.907   16.052  155.616   22.715  156.198   22.687  115.955   8.6066  116.176   8.5789 -0.2213364 12.15206 
1 1 1   -2   -4   29 o  277.746   8.1287  888.957   51.701  856.494   73.199  921.273   73.034  271.828   11.775  282.056   11.318 -10.22812 16.33219 
1 1 1   -2   -4   30 o  198.529   6.9300  454.014   31.491  433.662   44.585  474.276   44.486  193.484   10.087  202.460   9.6122 -8.976089 13.93325 
1 1 1   -2   -4   31 o  136.866   8.8675  217.085   27.673  217.085   27.673   0.0000   0.0000  136.866   8.8675  ?   ?  0.000000 8.867513 
1 1 1   -2   -4   32 o  144.903   8.9871  243.459   29.707  243.459   29.707   0.0000   0.0000  144.903   8.9871  ?   ?  0.000000 8.987101 
1 1 1   -2   -4   33 o  247.275   7.6687  706.021   43.419  678.213   61.538  733.587   61.270  241.366   11.152  251.210   10.663 -9.843277 15.42952 
1 1 1   -2   -4   34 o  189.144   6.8685  413.043   29.733  396.728   42.179  429.159   41.919  184.618   10.003  192.165   9.5455 -7.547104 13.82695 
1 1 1   -2   -4   35 o   24.466   9.5666   4.2060   7.7785   4.2060   7.7785   0.0000   0.0000   24.466   9.5666  ?   ?  0.000000 9.566571 
1 1 1   -2   -4   37 o  149.375   6.4144  258.630   21.914  266.925   31.186  250.538   30.800  150.934   9.0547  146.145   9.2405 4.788849 12.93734 
1 1 1   -2   -4   38 o   70.716   9.4023   59.755   14.865   0.0000   0.0000   59.755   14.865  ?   ?    70.716   9.4023 0.000000 9.402294 
1 1 1   -2   -4   39 o   93.805   6.2125  102.703   13.284   96.248   19.181  108.653   18.416   89.738   9.4663   95.775   8.4752 -6.037109 12.70587 
1 1 1   -2   -4   40 o   76.226   6.4125   68.266   11.102   60.520   15.914   75.608   15.494   70.454   10.145   79.491   8.6417 -9.036453 13.32690 
1 1 1   -2   -4   41 o  136.330   6.5532  218.366   20.421  221.160   28.464  215.402   29.312  135.608   9.2109  133.527   9.6409 2.080841 13.33370 
1 1 1   -2   -4   42 o   53.532   8.1361   34.908   9.6708   23.760   11.876   56.851   16.662   42.922   11.735   67.067   11.234 -24.14468 16.24572 
1 1 1   -2   -4   43 o   94.892   9.6858  111.386   20.775  111.386   20.775   0.0000   0.0000   94.892   9.6858  ?   ?  0.000000 9.685763 
1 1 1   -2   -4   44 o   49.881   8.9806   31.180   9.8917   29.928   12.953   32.933   15.321   47.492   11.918   49.185   13.280 -1.692719 17.84365 
1 1 1   -2   -4   45 o   31.453   10.088   12.468   8.2371   5.0866   10.914   22.235   12.555   26.926   11.051   40.578   12.374 -13.65220 16.58996 
1 1 1   -2   -4   46 f   41.472   13.011   24.132   13.768   0.0000   0.0000   24.132   13.768  ?   ?    41.472   13.011 0.000000 13.01112 
1 1 1   -2   -4   47 o   54.553   12.023   41.080   14.630   0.0000   0.0000   41.080   14.630  ?   ?    54.553   12.023 0.000000 12.02283 
1 1 1   -2   -3    1 o  361.317   9.6899  1498.51   80.189  1557.70  113.706  1439.95  113.106  368.150   13.496  353.907   13.969 14.24268 19.42298 
1 1 1   -2   -3    2 o  433.523   11.026  2157.57  109.495  2159.88  155.274  2155.28  154.428  433.416   15.653  432.960   15.584 0.4561768 22.08846 
1 1 1   -2   -3    3 o  1199.56   27.393 16585.09  753.275 15789.98  1065.59 17379.30  1064.99  1166.18   39.918  1224.25   37.993 -58.07568 55.10815 
1 1 1   -2   -3    4 o  825.900   19.164  7839.78  362.846  7721.50  513.445  7957.79  512.840  818.034   27.418  830.558   26.970 -12.52448 38.45985 
1 1 1   -2   -3    5 o  536.092   13.032  3298.33  160.158  3215.96  226.778  3380.29  226.216  528.672   18.741  542.082   18.230 -13.41034 26.14503 
1 1 1   -2   -3    6 o  688.329   23.028  5458.93  362.852  5458.93  362.852   0.0000   0.0000  688.329   23.028  ?   ?  0.000000 23.02750 
1 1 1   -2   -3    7 o  811.056   26.789  7594.23  497.407  7594.23  497.407   0.0000   0.0000  811.056   26.789  ?   ?  0.000000 26.78910 
1 1 1   -2   -3    8 o  537.331   13.045  3315.00  160.686  3327.99  227.408  3302.05  227.081  537.615   18.479  535.507   18.526 2.108215 26.16626 
1 1 1   -2   -3    9 o  364.581   9.6310  1526.31   80.423  1667.41  113.863  1385.83  113.609  380.794   13.063  346.994   14.313 33.79980 19.37766 
1 1 1   -2   -3   10 o  357.389   9.5018  1466.96   77.779  1464.54  110.092  1469.38  109.899  356.732   13.486  357.326   13.440 -0.5940247 19.04005 
1 1 1   -2   -3   11 o  439.939   11.095  2223.96  111.804  2260.00  158.219  2188.02  158.012  442.958   15.605  435.806   15.842 7.152283 22.23762 
1 1 1   -2   -3   12 o  550.534   18.917  3494.87  238.393   0.0000   0.0000  3494.87  238.393  ?   ?   550.534   18.917 0.000000 18.91716 
1 1 1   -2   -3   14 o  434.588   10.976  2168.44  109.260  2247.04  154.628  2090.05  154.408  442.060   15.281  426.268   15.829 15.79166 22.00140 
1 1 1   -2   -3   15 o  804.937   18.688  7445.25  344.852  7382.44  487.777  7508.03  487.610  800.069   26.632  806.897   26.396 -6.827820 37.49680 
1 1 1   -2   -3   16 o  430.923   15.454  2134.68  152.415   0.0000   0.0000  2134.68  152.415  ?   ?   430.923   15.454 0.000000 15.45376 
1 1 1   -2   -3   17 o  1088.26   24.878 13635.31  620.659 13337.22  877.770 13933.37  877.718  1073.19   35.728  1097.18   34.941 -23.98999 49.97338 
1 1 1   -2   -3   18 o  412.699   10.559  1955.27   99.813  1882.89  141.134  2027.70  141.181  404.641   15.242  419.981   14.686 -15.34039 21.16620 
1 1 1   -2   -3   19 o  266.916   7.9091  817.800   48.341  785.190   68.212  850.706   68.520  261.326   11.414  272.058   11.009 -10.73172 15.85790 
1 1 1   -2   -3   20 o  320.558   12.512  1181.64   91.769  1181.64   91.769   0.0000   0.0000  320.558   12.512  ?   ?  0.000000 12.51199 
1 1 1   -2   -3   21 o  438.520   15.702  2214.37  157.598  2214.37  157.598   0.0000   0.0000  438.520   15.702  ?   ?  0.000000 15.70228 
1 1 1   -2   -3   22 o  352.474   9.4279  1427.32   76.111  1381.21  107.546  1473.58  107.730  346.300   13.573  357.761   13.158 -11.46042 18.90402 
1 1 1   -2   -3   23 o  160.374   6.4150  295.560   23.537  280.342   33.273  310.803   33.300  155.954   9.3495  164.279   8.8752 -8.325546 12.89121 
1 1 1   -2   -3   24 o  280.866   8.1615  906.720   52.494  883.913   74.240  929.524   74.235  276.898   11.722  284.005   11.425 -7.106506 16.36898 
1 1 1   -2   -3   25 o  530.378   18.480  3267.21  224.352   0.0000   0.0000  3267.21  224.352  ?   ?   530.378   18.480 0.000000 18.48034 
1 1 1   -2   -3   26 o  208.183   9.9589  499.986   47.391   0.0000   0.0000  499.986   47.391  ?   ?   208.183   9.9589 0.000000 9.958928 
1 1 1   -2   -3   27 o  384.088   10.065  1700.49   88.545  1691.64  125.294  1709.31  125.150  381.989   14.333  384.009   14.241 -2.020172 20.20530 
1 1 1   -2   -3   28 o  139.936   6.2328  225.392   19.944  240.273   28.158  210.409   28.253  144.233   8.5544  134.855   9.1940 9.378311 12.55819 
1 1 1   -2   -3   29 o  278.844   8.1466  895.947   52.020  931.540   73.721  860.649   73.415  283.635   11.361  272.507   11.780 11.12805 16.36552 
1 1 1   -2   -3   30 o  203.656   6.9896  477.752   32.584  464.349   46.271  490.937   45.894  200.237   10.113  205.978   9.7470 -5.740692 14.04531 
1 1 1   -2   -3   31 o  227.223   7.3575  595.180   38.274  542.724   54.248  647.175   54.009  216.203   10.981  236.393   9.9888 -20.18961 14.84457 
1 1 1   -2   -3   32 o   28.437   9.9649   8.2784   8.0231   8.2784   8.0231   0.0000   0.0000   28.437   9.9649  ?   ?  0.000000 9.964949 
1 1 1   -2   -3   33 o  202.688   10.040  477.123   46.507  477.123   46.507   0.0000   0.0000  202.688   10.040  ?   ?  0.000000 10.04030 
1 1 1   -2   -3   34 o  245.711   7.6706  697.740   43.154  686.303   61.194  709.053   60.864  242.627   11.031  246.714   10.788 -4.086365 15.42892 
1 1 1   -2   -3   35 o   91.353   9.0056   97.675   18.615   97.675   18.615   0.0000   0.0000   91.353   9.0056  ?   ?  0.000000 9.005567 
1 1 1   -2   -3   36 o  276.803   8.2239  889.526   52.128  892.400   74.057  886.704   73.386  275.437   11.756  274.597   11.685 0.8398132 16.57484 
1 1 1   -2   -3   37 o  215.370   10.325  545.634   50.830   0.0000   0.0000  545.634   50.830  ?   ?   215.370   10.325 0.000000 10.32525 
1 1 1   -2   -3   38 o  148.456   9.1092  259.612   30.852   0.0000   0.0000  259.612   30.852  ?   ?   148.456   9.1092 0.000000 9.109160 
1 1 1   -2   -3   39 o  132.471   6.3754  204.522   19.304  196.886   27.622  211.812   26.989  128.717   9.4263  133.807   8.8482 -5.090057 12.92848 
1 1 1   -2   -3   40 o  150.504   6.6674  265.168   22.947  224.451   32.085  307.800   32.831  136.449   10.334  160.862   8.9381 -24.41301 13.66334 
1 1 1   -2   -3   41 o   73.935   7.0102   64.793   11.740   47.791   15.084   90.918   18.697   61.861   11.041   86.556   9.5832 -24.69501 14.62014 
1 1 1   -2   -3   42 o  145.413   6.8408  250.030   22.740  221.076   31.923  279.855   32.400  133.988   10.476  151.876   9.3512 -17.88799 14.04277 
1 1 1   -2   -3   43 o   79.010   7.1866   74.823   12.874   65.358   17.541   85.877   18.956   71.754   11.015   82.959   10.181 -11.20435 14.99910 
1 1 1   -2   -3   44 o   29.444   10.584   9.7757   9.1017   9.7757   9.1017   0.0000   0.0000   29.444   10.584  ?   ?  0.000000 10.58380 
1 1 1   -2   -3   45 o   21.894   9.2388   1.6849   7.9411   1.6849   7.9411   0.0000   0.0000   21.894   9.2388  ?   ?  0.000000 9.238787 
1 1 1   -2   -3   46 o   23.074   8.8973   4.9876   6.6564   5.6612   8.5653   3.9604   10.577   25.253   9.9885   25.728   10.747 -0.4747162 14.67178 
1 1 1   -2   -3   47 o   67.608   7.5281   56.418   11.470   53.087   15.433   60.529   17.144   63.092   11.074   67.034   11.574 -3.941689 16.01845 
1 1 1   -2   -2    1 o  351.885   9.5463  1421.28   76.937  1404.14  108.485  1438.63  109.128  349.502   13.566  353.782   13.480 -4.279968 19.12446 
1 1 1   -2   -2    2 o  426.013   10.928  2083.45  106.637   0.0000   0.0000  2083.45  106.637  ?   ?   426.013   10.928 0.000000 10.92813 
1 1 1   -2   -2    3 o  631.854   15.078  4583.85  218.410  4469.02  309.319  4698.03  308.439  622.958   21.693  638.820   21.091 -15.86102 30.25527 
1 1 1   -2   -2    4 o  178.999   6.6175  367.879   27.108  385.737   38.653  350.594   38.028  183.157   9.2355  174.573   9.5386 8.584671 13.27702 
1 1 1   -2   -2    5 o  250.678   7.6645  721.265   43.994  655.395   62.494  785.976   61.942  238.732   11.452  261.553   10.351 -22.82156 15.43712 
1 1 1   -2   -2    6 o  1076.45   24.624 13342.33  607.648 13513.89  859.688 13171.04  858.999  1080.38   34.756  1066.44   35.185 13.93933 49.45645 
1 1 1   -2   -2    7 o  781.994   25.906  7056.06  463.770  7056.06  463.770   0.0000   0.0000  781.994   25.906  ?   ?  0.000000 25.90597 
1 1 1   -2   -2    8 o  1283.19   41.848 19210.17  1229.37 19210.17  1229.37   0.0000   0.0000  1283.19   41.848  ?   ?  0.000000 41.84819 
1 1 1   -2   -2    9 o  1125.03   25.775 14619.80  664.749 14357.59  940.293 14881.78  939.900  1109.81   37.011  1130.25   36.322 -20.44531 51.85638 
1 1 1   -2   -2   10 o  561.874   13.564  3628.07  174.708  3628.62  247.224  3627.51  246.926  560.853   19.257  560.771   19.236 0.8209229E-01 27.21894 
1 1 1   -2   -2   11 o  378.088   9.8995  1642.05   85.730  1623.77  121.366  1660.25  121.115  375.560   14.122  379.783   13.935 -4.222778 19.83949 
1 1 1   -2   -2   12 o  310.455   12.273  1108.72   87.177  1108.72   87.177   0.0000   0.0000  310.455   12.273  ?   ?  0.000000 12.27327 
1 1 1   -2   -2   13 f  217.553   10.038  544.243   49.928   0.0000   0.0000  544.243   49.928  ?   ?   217.553   10.038 0.000000 10.03805 
1 1 1   -2   -2   14 o  391.243   14.352  1759.96  128.508   0.0000   0.0000  1759.96  128.508  ?   ?   391.243   14.352 0.000000 14.35230 
1 1 1   -2   -2   15 o  572.111   19.514  3766.22  255.553   0.0000   0.0000  3766.22  255.553  ?   ?   572.111   19.514 0.000000 19.51363 
1 1 1   -2   -2   16 o  1031.47   23.622 12241.19  558.568 12186.29  790.048 12296.05  789.822  1026.65   33.614  1031.31   33.452 -4.660522 47.42272 
1 1 1   -2   -2   17 o  519.172   12.670  3093.05  150.789  2950.62  213.328  3235.27  213.168  506.425   18.406  530.406   17.556 -23.98178 25.43568 
1 1 1   -2   -2   18 o  411.446   10.534  1943.38   99.277  1907.06  140.442  1979.66  140.356  407.252   15.069  414.967   14.778 -7.714294 21.10595 
1 1 1   -2   -2   19 o  930.930   21.444  9974.70  457.645  9932.85  647.230 10016.54  647.187  926.529   30.514  930.465   30.382 -3.936096 43.05964 
1 1 1   -2   -2   20 o  902.803   20.847  9386.29  431.452  8974.00  610.135  9798.66  610.194  879.961   30.291  919.975   28.969 -40.01392 41.91351 
1 1 1   -2   -2   21 o  695.421   23.297  5589.83  370.877  5589.83  370.877   0.0000   0.0000  695.421   23.297  ?   ?  0.000000 23.29684 
1 1 1   -2   -2   22 o  280.727   11.580  906.982   74.361  906.982   74.361   0.0000   0.0000  280.727   11.580  ?   ?  0.000000 11.57964 
1 1 1   -2   -2   23 o  568.618   13.737  3722.11  179.065  3565.78  253.271  3878.36  253.201  554.875   19.943  578.958   19.104 -24.08228 27.61671 
1 1 1   -2   -2   24 f  243.292   7.5517  680.231   42.068  679.388   59.475  681.074   59.510  242.823   10.711  243.126   10.703 -0.3024597 15.14208 
1 1 1   -2   -2   25 o  311.752   8.7083  1117.84   62.175  1078.36   88.002  1157.19   87.856  305.619   12.588  316.692   12.124 -11.07303 17.47668 
1 1 1   -2   -2   26 o  327.858   12.770  1242.34   95.795   0.0000   0.0000  1242.34   95.795  ?   ?   327.858   12.770 0.000000 12.76995 
1 1 1   -2   -2   27 o  238.519   10.603  656.924   57.831   0.0000   0.0000  656.924   57.831  ?   ?   238.519   10.603 0.000000 10.60289 
1 1 1   -2   -2   28 o  109.119   5.9950  137.167   14.939  141.244   21.230  133.167   21.025  110.467   8.4473  107.220   8.6268 3.247047 12.07390 
1 1 1   -2   -2   29 o   40.295   7.8071   19.319   6.9512   17.175   9.8728   21.426   9.7886   38.083   10.809   42.253   10.219 -4.169872 14.87433 
1 1 1   -2   -2   30 o  181.797   6.7202  380.642   27.959  346.826   39.705  413.902   39.377  172.999   10.055  189.216   9.1046 -16.21649 13.56438 
1 1 1   -2   -2   31 o   90.376   6.0791   94.338   12.522   85.046   17.631  103.793   17.786   85.354   9.1537   94.525   8.2917 -9.171326 12.35079 
1 1 1   -2   -2   32 o  168.901   6.5815  328.810   25.434  305.155   36.251  351.745   35.695  162.148   9.7979  174.297   8.9636 -12.14880 13.27953 
1 1 1   -2   -2   33 f  231.697   10.632  623.981   56.323  623.981   56.323   0.0000   0.0000  231.697   10.632  ?   ?  0.000000 10.63216 
1 1 1   -2   -2   34 o  201.252   10.097  471.184   46.433  471.184   46.433   0.0000   0.0000  201.252   10.097  ?   ?  0.000000 10.09671 
1 1 1   -2   -2   35 o   62.656   6.6513   45.780   9.4078   42.739   13.202   48.918   13.409   59.873   9.9693   64.278   9.3762 -4.405037 13.68575 
1 1 1   -2   -2   36 o  130.943   8.8048  200.071   26.277   0.0000   0.0000  200.071   26.277  ?   ?   130.943   8.8048 0.000000 8.804829 
1 1 1   -2   -2   37 o   98.494   6.1783  112.578   13.880  123.497   19.748  101.918   19.512  102.644   8.4678   92.967   9.2792 9.677399 12.56213 
1 1 1   -2   -2   38 o  143.291   9.0870  241.848   29.696   0.0000   0.0000  241.848   29.696  ?   ?   143.291   9.0870 0.000000 9.086994 
1 1 1   -2   -2   39 o  113.283   8.7398  151.900   22.522   0.0000   0.0000  151.900   22.522  ?   ?   113.283   8.7398 0.000000 8.739835 
1 1 1   -2   -2   40 f   51.005   7.4726   31.133   8.4784   32.057   10.241   29.119   15.117   51.305   9.0368   47.818   13.306 3.487766 16.08426 
1 1 1   -2   -2   41 o  173.875   7.0071  355.873   27.873  350.595   39.422  361.148   39.415  170.153   10.153  172.848   9.9898 -2.695236 14.24329 
1 1 1   -2   -2   42 o   57.246   7.8280   39.624   10.004   35.506   13.735   44.277   14.600   52.575   11.698   59.111   11.184 -6.535645 16.18395 
1 1 1   -2   -2   43 o   55.520   8.5019   37.898   10.477   22.282   13.903   58.420   15.938   41.322   13.090   68.074   10.555 -26.75222 16.81488 
1 1 1   -2   -2   44 o   55.401   8.2218   37.753   10.126   35.588   13.480   40.557   15.340   52.136   11.579   55.274   12.411 -3.137882 16.97413 
1 1 1   -2   -2   45 o   58.903   10.418   44.746   13.554   44.746   13.554   0.0000   0.0000   58.903   10.418  ?   ?  0.000000 10.41831 
1 1 1   -2   -2   46 o   54.164   9.8706   38.004   11.805   49.269   13.922   9.1825   22.268   61.593   10.218   35.199   15.177 26.39391 18.29618 
1 1 1   -2   -2   47 o   21.727   9.3319   1.0239   8.3559   0.0000   0.0000   1.0239   8.3559  ?   ?    21.727   9.3319 0.000000 9.331872 
1 1 1   -2   -1    1 o  912.189   21.125  9568.89  441.762  9560.51  624.576  9577.28  624.915  909.797   29.987  910.598   29.977 -0.8006592 42.40102 
1 1 1   -2   -1    2 o  353.780   9.6162  1436.65   77.917  1390.38  109.793  1483.60  110.595  347.767   13.799  359.279   13.452 -11.51190 19.27060 
1 1 1   -2   -1    3 o  1322.79   30.147 20190.14  914.190   0.0000   0.0000 20190.14  914.190  ?   ?   1322.79   30.147 0.000000 30.14717 
1 1 1   -2   -1    4 o  238.904   7.5758  655.143   41.438  640.556   58.995  669.348   58.218  236.042   10.932  241.324   10.549 -5.281860 15.19190 
1 1 1   -2   -1    5 o  1382.31   31.453 22060.61  996.695 22054.67  1410.21 22066.53  1408.87  1376.37   44.753  1376.77   44.698 -0.3966064 63.25161 
1 1 1   -2   -1    6 o  1075.93   24.650 13329.01  607.993 13109.18  860.443 13548.21  859.221  1063.93   35.327  1081.82   34.691 -17.88513 49.51238 
1 1 1   -2   -1    7 o  1561.89   50.911 28588.18  1820.46 28588.18  1820.46   0.0000   0.0000  1561.89   50.911  ?   ?  0.000000 50.91102 
1 1 1   -2   -1    8 o  509.721   17.777  2990.63  207.411  2990.63  207.411   0.0000   0.0000  509.721   17.777  ?   ?  0.000000 17.77732 
1 1 1   -2   -1    9 f  858.493   28.344  8535.20  557.067  8535.20  557.067   0.0000   0.0000  858.493   28.344  ?   ?  0.000000 28.34441 
1 1 1   -2   -1   10 o  634.876   15.102  4634.87  219.796  4592.17  311.147  4677.40  310.532  630.540   21.557  636.425   21.314 -5.885559 30.31528 
1 1 1   -2   -1   11 o  531.227   18.410  3254.71  223.865  3254.71  223.865   0.0000   0.0000  531.227   18.410  ?   ?  0.000000 18.41044 
1 1 1   -2   -1   12 o  695.657   16.382  5566.83  261.248  5613.65  369.715  5520.15  369.206  696.960   23.172  691.085   23.338 5.875610 32.88770 
1 1 1   -2   -1   13 o  623.326   14.844  4463.97  212.111  4411.74  300.230  4516.02  299.712  618.555   21.204  625.880   20.918 -7.325806 29.78564 
1 1 1   -2   -1   14 o  686.723   22.955  5435.26  360.872   0.0000   0.0000  5435.26  360.872  ?   ?   686.723   22.955 0.000000 22.95534 
1 1 1   -2   -1   15 o  415.851   15.028  1987.91  143.033   0.0000   0.0000  1987.91  143.033  ?   ?   415.851   15.028 0.000000 15.02847 
1 1 1   -2   -1   16 o   52.451   5.8881   31.939   6.9578   31.701   9.8012   32.180   9.8790   51.898   8.5344   52.299   8.5340 -0.4000893 12.06918 
1 1 1   -2   -1   17 f  870.891   20.129  8718.44  401.861  8513.61  568.521  8922.99  568.115  858.818   28.918  879.391   28.217 -20.57373 40.40379 
1 1 1   -2   -1   18 o  1044.92   23.946 12571.42  573.596 12231.26  811.365 12911.29  811.010  1027.65   34.489  1056.16   33.539 -28.50623 48.10801 
1 1 1   -2   -1   19 o  1033.54   23.711 12305.93  561.797 11888.63  794.638 12722.93  794.362  1012.53   34.284  1047.90   33.109 -35.36804 47.66106 
1 1 1   -2   -1   20 o  623.341   14.852  4464.33  212.236  4243.03  300.247  4685.34  300.048  606.507   21.629  637.564   20.556 -31.05634 29.83896 
1 1 1   -2   -1   21 o  267.909   7.9440  824.126   48.736  812.071   68.984  836.138   68.862  265.700   11.352  269.631   11.165 -3.930786 15.92206 
1 1 1   -2   -1   22 o  330.674   12.838  1258.88   97.137  1258.88   97.137   0.0000   0.0000  330.674   12.838  ?   ?  0.000000 12.83845 
1 1 1   -2   -1   23 o  249.289   10.856  715.595   61.889  715.595   61.889   0.0000   0.0000  249.289   10.856  ?   ?  0.000000 10.85555 
1 1 1   -2   -1   24 o  317.123   8.8103  1156.19   63.987  1119.39   90.589  1192.83   90.395  311.524   12.712  321.662   12.281 -10.13797 17.67522 
1 1 1   -2   -1   25 o  367.272   9.7301  1552.33   81.850  1615.82  115.950  1489.27  115.559  374.017   13.546  358.942   14.071 15.07437 19.53135 
1 1 1   -2   -1   26 o  159.221   6.4155  291.554   23.369  287.759   33.268  295.250   32.834  157.898   9.2311  159.975   8.9892 -2.076874 12.88481 
1 1 1   -2   -1   27 o  248.681   10.841  714.193   61.653   0.0000   0.0000  714.193   61.653  ?   ?   248.681   10.841 0.000000 10.84068 
1 1 1   -2   -1   28 o   31.541   10.192   11.119   8.3970   0.0000   0.0000   11.119   8.3970  ?   ?    31.541   10.192 0.000000 10.19186 
1 1 1   -2   -1   29 o  442.348   11.243  2262.93  113.915  2253.28  161.441  2272.49  160.762  439.385   16.055  441.324   15.916 -1.939423 22.60699 
1 1 1   -2   -1   30 f  344.729   9.3562  1372.15   73.871  1374.76  104.821  1369.57  104.122  343.774   13.326  343.147   13.261 0.6267090 18.80004 
1 1 1   -2   -1   31 o  221.639   7.2676  566.192   36.877  562.530   52.397  569.786   51.909  220.285   10.405  221.744   10.239 -1.458450 14.59836 
1 1 1   -2   -1   32 o  295.550   8.5036  1008.76   57.555  967.417   81.779  1049.34   81.016  288.210   12.407  300.415   11.787 -12.20496 17.11286 
1 1 1   -2   -1   33 o   81.601   6.2959   77.093   11.687   75.982   16.764   78.144   16.300   80.542   9.2471   81.768   8.8359 -1.226364 12.78988 
1 1 1   -2   -1   34 o  293.703   12.195  1008.23   81.932  1008.23   81.932   0.0000   0.0000  293.703   12.195  ?   ?  0.000000 12.19530 
1 1 1   -2   -1   35 o  188.860   9.9356  415.691   42.865  415.691   42.865   0.0000   0.0000  188.860   9.9356  ?   ?  0.000000 9.935616 
1 1 1   -2   -1   36 o  112.020   8.7562  146.619   22.307   0.0000   0.0000  146.619   22.307  ?   ?   112.020   8.7562 0.000000 8.756202 
1 1 1   -2   -1   37 o   46.451   7.2147   25.591   7.4336   20.067   10.078   32.182   11.009   40.593   10.686   51.663   9.6505 -11.06971 14.39837 
1 1 1   -2   -1   38 o  200.757   7.1133  469.261   32.685  425.974   46.562  511.315   45.894  189.364   10.770  208.233   9.6402 -18.86913 14.45453 
1 1 1   -2   -1   39 o  123.629   9.3231  181.502   26.228   0.0000   0.0000  181.502   26.228  ?   ?   123.629   9.3231 0.000000 9.323107 
1 1 1   -2   -1   40 f   88.523   10.190   94.888   20.301   0.0000   0.0000   94.888   20.301  ?   ?    88.523   10.190 0.000000 10.18959 
1 1 1   -2   -1   41 o  102.391   6.6256  123.361   15.469  123.392   21.295  123.325   22.507  101.166   9.2856  100.825   9.8636 0.3414688 13.54669 
1 1 1   -2   -1   42 o   38.331   9.5271   18.446   8.3354   13.113   10.566   27.234   13.563   33.382   11.450   45.764   12.553 -12.38187 16.99022 
1 1 1   -2   -1   43 o   31.980   9.6360   12.720   7.6455   13.183   10.295   12.151   11.417   33.128   11.303   32.738   11.842 0.3905678 16.37080 
1 1 1   -2   -1   44 o   58.347   7.0625   41.081   9.2546   54.535   13.787   30.046   12.486   66.205   9.3435   47.882   11.516 18.32300 14.82990 
1 1 1   -2   -1   45 f   34.778   10.720   15.625   9.3922   0.0000   0.0000   15.625   9.3922  ?   ?    34.778   10.720 0.000000 10.72050 
1 1 1   -2   -1   46 o   19.958   9.6598 -18.1926   13.558   0.0000   0.0000 -18.1926   13.558  ?   ?    19.958   9.6598 0.000000 9.659782 
1 1 1   -2   -1   47 o   36.437   14.826   14.919   19.438   0.0000   0.0000   14.919   19.438  ?   ?    36.437   14.826 0.000000 14.82565 
1 1 1   -2    0    1 o  563.125   19.566  3649.34  252.206  3649.34  252.206   0.0000   0.0000  563.125   19.566  ?   ?  0.000000 19.56642 
1 1 1   -2    0    2 o  424.335   11.002  2067.11  106.938  1998.90  151.065  2135.62  151.402  416.919   15.834  431.002   15.348 -14.08304 22.05188 
1 1 1   -2    0    3 o  457.264   11.616  2400.55  121.669  2370.12  171.753  2431.20  172.382  453.975   16.531  459.808   16.380 -5.833344 23.27173 
1 1 1   -2    0    4 o  1353.55   30.880 21145.98  958.172 21883.07  1354.43 20407.51  1355.69  1371.79   43.123  1323.97   44.731 47.82361 62.13262 
1 1 1   -2    0    5 o  472.714   11.775  2563.92  127.602   0.0000   0.0000  2563.92  127.602  ?   ?   472.714   11.775 0.000000 11.77498 
1 1 1   -2    0    6 o  369.657   9.8329  1568.51   83.252  1525.31  118.470  1610.66  117.014  364.240   14.215  374.350   13.658 -10.10983 19.71348 
1 1 1   -2    0    7 o  595.683   14.288  4074.14  195.119  4118.52  276.741  4030.27  275.147  598.074   20.214  591.611   20.318 6.463074 28.66004 
1 1 1   -2    0    8 f  921.515   21.339  9776.38  450.798  9149.85  638.241 10400.10  636.811  888.705   31.377  948.172   29.332 -59.46710 42.95227 
1 1 1   -2    0    9 o  275.225   11.530  871.124   72.589  871.124   72.589   0.0000   0.0000  275.225   11.530  ?   ?  0.000000 11.53041 
1 1 1   -2    0   10 o  406.022   14.880  1898.00  138.266  1898.00  138.266   0.0000   0.0000  406.022   14.880  ?   ?  0.000000 14.87998 
1 1 1   -2    0   11 f  656.096   15.555  4951.45  233.960  4955.58  331.288  4947.33  330.453  654.834   22.100  654.297   22.063 0.5370483 31.22789 
1 1 1   -2    0   12 o  492.999   12.171  2791.22  137.550  2719.02  194.873  2862.91  194.179  485.770   17.528  498.548   17.015 -12.77768 24.42839 
1 1 1   -2    0   13 o  606.565   20.568  4240.42  285.586   0.0000   0.0000  4240.42  285.586  ?   ?   606.565   20.568 0.000000 20.56789 
1 1 1   -2    0   14 o  250.590   7.6457  720.784   43.871  653.106   62.297  787.368   61.791  238.303   11.437  261.777   10.317 -23.47369 15.40257 
1 1 1   -2    0   15 o   86.480   8.0516   86.504   15.779   0.0000   0.0000   86.504   15.779  ?   ?    86.480   8.0516 0.000000 8.051608 
1 1 1   -2    0   16 o  1001.22   32.648 11583.50  748.340   0.0000   0.0000 11583.50  748.340  ?   ?   1001.22   32.648 0.000000 32.64774 
1 1 1   -2    0   17 f  272.388   7.9903  851.560   49.840  925.338   70.745  778.860   70.227  283.802   10.894  260.278   11.800 23.52365 16.06031 
1 1 1   -2    0   18 o  448.154   11.290  2305.87  115.902  2066.62  164.134  2543.81  163.687  423.803   16.928  470.423   15.198 -46.62039 22.74978 
1 1 1   -2    0   19 o  927.199   21.390  9894.88  454.651  9422.94  643.214 10366.11  642.732  902.213   31.146  946.771   29.650 -44.55774 43.00194 
1 1 1   -2    0   20 o  1354.69   30.937 21254.97  960.751 20616.71  1358.93 21892.80  1358.48  1326.02   44.768  1367.41   43.392 -41.38831 62.34616 
1 1 1   -2    0   21 o  1130.50   25.949 14784.14  672.494 14216.73  951.257 15351.07  950.845  1102.42   37.696  1146.48   36.223 -44.06274 52.27919 
1 1 1   -2    0   22 o  300.411   8.5184  1036.61   58.605  995.287   83.030  1077.64   82.730  294.012   12.346  306.010   11.815 -11.99832 17.08911 
1 1 1   -2    0   23 o  534.362   18.567  3303.08  227.100  3303.08  227.100   0.0000   0.0000  534.362   18.567  ?   ?  0.000000 18.56701 
1 1 1   -2    0   24 o  282.361   11.668  919.024   75.363  919.024   75.363   0.0000   0.0000  282.361   11.668  ?   ?  0.000000 11.66778 
1 1 1   -2    0   25 o  355.894   9.5295  1457.50   77.678  1457.02  110.116  1457.97  109.593  355.130   13.551  355.261   13.481 -0.1305237 19.11444 
1 1 1   -2    0   26 o   67.331   6.1785   52.482   9.4304   46.551   13.320   58.442   13.353   62.907   9.5351   70.810   8.3887 -7.903122 12.69990 
1 1 1   -2    0   27 o  138.000   6.2082  219.132   19.590  215.524   28.001  222.591   27.417  136.565   8.9941  138.837   8.6574 -2.271271 12.48372 
1 1 1   -2    0   28 o  404.080   14.871  1897.32  137.517   0.0000   0.0000  1897.32  137.517  ?   ?   404.080   14.871 0.000000 14.87067 
1 1 1   -2    0   29 o  163.051   9.1451  307.352   34.046   0.0000   0.0000  307.352   34.046  ?   ?   163.051   9.1451 0.000000 9.145115 
1 1 1   -2    0   30 o  206.359   7.0562  490.504   33.332  521.435   47.633  460.826   46.658  212.296   9.8138  199.466   10.238 12.83044 14.18199 
1 1 1   -2    0   31 o  275.262   8.1445  874.090   51.337  881.169   73.144  867.217   72.070  275.468   11.609  273.298   11.529 2.169067 16.36102 
1 1 1   -2    0   32 o  201.756   7.0185  469.255   32.412  511.052   46.365  429.308   45.328  210.036   9.6552  192.320   10.319 17.71593 14.13161 
1 1 1   -2    0   33 o  280.357   11.871  915.868   76.126  915.868   76.126   0.0000   0.0000  280.357   11.871  ?   ?  0.000000 11.87149 
1 1 1   -2    0   34 o   87.258   6.1484   88.099   12.220   89.016   17.366   87.200   17.199   87.289   8.7985   86.383   8.8080 0.9052429 12.44966 
1 1 1   -2    0   35 o   45.109   10.434   24.615   10.575   0.0000   0.0000   24.615   10.575  ?   ?    45.109   10.434 0.000000 10.43379 
1 1 1   -2    0   36 o  105.970   8.7495  131.305   21.066  131.305   21.066   0.0000   0.0000  105.970   8.7495  ?   ?  0.000000 8.749496 
1 1 1   -2    0   37 o  235.228   10.985  652.796   59.071  652.796   59.071   0.0000   0.0000  235.228   10.985  ?   ?  0.000000 10.98461 
1 1 1   -2    0   38 o  118.326   6.6080  162.993   17.853  122.373   24.375  210.008   26.224  101.171   10.670  133.677   8.6030 -32.50601 13.70633 
1 1 1   -2    0   39 o  129.667   6.6372  196.220   19.664  149.925   27.175  247.100   28.489  111.648   10.750  144.689   8.6282 -33.04070 13.78454 
1 1 1   -2    0   40 o  161.410   9.7869  311.951   36.044   0.0000   0.0000  311.951   36.044  ?   ?   161.410   9.7869 0.000000 9.786901 
1 1 1   -2    0   41 o   46.443   12.853   27.708   14.149   0.0000   0.0000   27.708   14.149  ?   ?    46.443   12.853 0.000000 12.85319 
1 1 1   -2    0   42 o   89.688   6.0262   94.659   12.318   77.169   19.031  107.271   16.160   78.678   10.839   94.846   7.4931 -16.16885 13.17720 
1 1 1   -2    0   43 o  111.810   7.9091  150.354   20.142   0.0000   0.0000  150.354   20.142  ?   ?   111.810   7.9091 0.000000 7.909090 
1 1 1   -2    0   44 o  123.406   9.5123  187.887   26.703   0.0000   0.0000  187.887   26.703  ?   ?   123.406   9.5123 0.000000 9.512290 
1 1 1   -2    0   45 o   23.806   9.5790   4.1669   8.0128   0.0000   0.0000   4.1669   8.0128  ?   ?    23.806   9.5790 0.000000 9.578967 
1 1 1   -2    0   46 o   26.880   10.188   7.5428   8.6292   0.0000   0.0000   7.5428   8.6292  ?   ?    26.880   10.188 0.000000 10.18777 
1 1 1   -2    1    1 o  1280.98   41.788 19067.90  1225.51 19067.90  1225.51   0.0000   0.0000  1280.98   41.788  ?   ?  0.000000 41.78830 
1 1 1   -2    1    2 o  595.909   14.473  4076.54  197.718  4028.66  279.509  4124.50  279.723  591.576   20.642  598.608   20.414 -7.032349 29.03126 
1 1 1   -2    1    3 o  1217.10   27.834 17075.26  776.610 17315.11  1098.11 16835.26  1098.47  1221.63   39.262  1204.35   39.842 17.27979 55.93620 
1 1 1   -2    1    4 o  534.735   13.179  3281.67  161.561  3544.81  228.188  3017.16  228.777  555.174   17.953  511.978   19.528 43.19583 26.52645 
1 1 1   -2    1    5 o  1904.53   43.289 42140.88  1889.99 41383.07  2671.98 42899.69  2673.74  1872.97   62.317  1907.96   61.208 -34.99719 87.34933 
1 1 1   -2    1    6 o  645.697   15.364  4787.48  227.429   0.0000   0.0000  4787.48  227.429  ?   ?   645.697   15.364 0.000000 15.36447 
1 1 1   -2    1    7 o  664.965   15.732  5079.01  239.820   0.0000   0.0000  5079.01  239.820  ?   ?   664.965   15.732 0.000000 15.73212 
1 1 1   -2    1    8 o  649.953   12.666  4849.85  188.728  4913.76  327.533  4818.08  230.916  652.821   21.917  647.558   15.555 5.262573 26.87591 
1 1 1   -2    1    9 o  629.938   21.426  4579.16  308.958  4579.16  308.958   0.0000   0.0000  629.938   21.426  ?   ?  0.000000 21.42572 
1 1 1   -2    1   10 o  556.488   19.245  3572.52  245.142  3572.52  245.142   0.0000   0.0000  556.488   19.245  ?   ?  0.000000 19.24492 
1 1 1   -2    1   11 o  385.820   14.393  1713.64  127.082  1713.64  127.082   0.0000   0.0000  385.820   14.393  ?   ?  0.000000 14.39338 
1 1 1   -2    1   12 o  297.067   11.906  1014.93   80.918   0.0000   0.0000  1014.93   80.918  ?   ?   297.067   11.906 0.000000 11.90619 
1 1 1   -2    1   13 o  708.698   16.670  5772.65  270.828  5736.15  383.632  5808.91  382.387  705.070   23.769  709.577   23.540 -4.507263 33.45263 
1 1 1   -2    1   14 o  949.979   21.874 10382.65  476.363 10276.52  674.295 10488.40  673.064  942.792   31.242  952.570   30.863 -9.777893 43.91527 
1 1 1   -2    1   15 o  825.503   19.154  7830.29  362.465  7744.75  513.124  7915.48  512.085  819.484   27.352  828.542   26.997 -9.058167 38.43116 
1 1 1   -2    1   16 o  205.170   9.7769  483.899   45.852   0.0000   0.0000  483.899   45.852  ?   ?   205.170   9.7769 0.000000 9.776890 
1 1 1   -2    1   17 o  772.129   25.546  6872.68  451.560   0.0000   0.0000  6872.68  451.560  ?   ?   772.129   25.546 0.000000 25.54609 
1 1 1   -2    1   18 o  781.258   18.210  7014.51  326.131  6900.60  461.666  7127.98  460.774  773.393   26.077  786.136   25.602 -12.74347 36.54366 
1 1 1   -2    1   19 o  554.646   13.416  3531.99  170.587  3590.35  241.646  3474.00  240.849  558.439   18.903  549.273   19.157 9.166077 26.91295 
1 1 1   -2    1   20 o  583.074   14.028  3905.39  187.503  3790.62  265.528  4019.54  264.812  573.417   20.231  590.604   19.586 -17.18701 28.15860 
1 1 1   -2    1   21 o  588.393   14.129  3979.44  190.578  4078.50  269.886  3880.91  269.152  594.540   19.829  579.855   20.279 14.68481 28.36273 
1 1 1   -2    1   22 o  423.500   10.826  2061.58  105.015  1957.88  148.823  2164.43  148.206  412.045   15.784  433.397   14.939 -21.35190 21.73319 
1 1 1   -2    1   23 o  230.186   7.3753  608.741   38.868  638.860   55.313  579.362   54.629  235.567   10.267  224.269   10.656 11.29860 14.79773 
1 1 1   -2    1   24 o   51.396   9.5844   31.337   10.877   31.337   10.877   0.0000   0.0000   51.396   9.5844  ?   ?  0.000000 9.584375 
1 1 1   -2    1   25 o  255.354   11.114  752.098   64.906  752.098   64.906   0.0000   0.0000  255.354   11.114  ?   ?  0.000000 11.11432 
1 1 1   -2    1   26 o  557.490   13.579  3590.14  173.547  3527.93  245.995  3651.78  244.874  550.040   19.540  559.830   19.108 -9.789734 27.33022 
1 1 1   -2    1   27 o  562.210   13.675  3655.87  176.244  3729.76  249.872  3582.71  248.625  565.027   19.319  553.598   19.622 11.42847 27.53623 
1 1 1   -2    1   28 o  305.235   8.6531  1073.32   60.488  1039.94   86.148  1105.77   84.950  299.611   12.571  309.104   12.011 -9.493561 17.38643 
1 1 1   -2    1   29 o  380.147   14.218  1680.79  123.690   0.0000   0.0000  1680.79  123.690  ?   ?   380.147   14.218 0.000000 14.21835 
1 1 1   -2    1   30 o  345.036   13.285  1384.73  104.883   0.0000   0.0000  1384.73  104.883  ?   ?   345.036   13.285 0.000000 13.28470 
1 1 1   -2    1   31 o  357.540   9.6411  1477.78   78.951  1452.70  112.366  1502.23  110.954  352.878   13.918  359.035   13.505 -6.157257 19.39257 
1 1 1   -2    1   32 o   89.802   8.6975   93.934   17.681   93.934   17.681   0.0000   0.0000   89.802   8.6975  ?   ?  0.000000 8.697526 
1 1 1   -2    1   33 o  121.743   6.1960  171.011   17.236  148.055   24.575  193.234   24.180  112.708   9.6026  129.125   8.2109 -16.41717 12.63446 
1 1 1   -2    1   34 o  158.602   9.1442  292.166   33.106   0.0000   0.0000  292.166   33.106  ?   ?   158.602   9.1442 0.000000 9.144197 
1 1 1   -2    1   35 o   32.963   10.449   12.463   8.8581   0.0000   0.0000   12.463   8.8581  ?   ?    32.963   10.449 0.000000 10.44915 
1 1 1   -2    1   36 o   70.396   6.2728   57.645   10.017   51.158   14.111   64.235   14.222   65.593   9.6741   73.905   8.5523 -8.311485 12.91238 
1 1 1   -2    1   37 o   96.393   8.8644  109.277   19.369  109.277   19.369   0.0000   0.0000   96.393   8.8644  ?   ?  0.000000 8.864351 
1 1 1   -2    1   38 o   82.448   8.9141   80.572   16.581   80.572   16.581   0.0000   0.0000   82.448   8.9141  ?   ?  0.000000 8.914063 
1 1 1   -2    1   39 o   85.031   5.9589   84.323   11.542  103.669   18.368   71.699   14.837   93.484   8.6696   77.676   8.4695 15.80840 12.12004 
1 1 1   -2    1   40 o   90.335   7.8636   96.701   16.123   0.0000   0.0000   96.701   16.123  ?   ?    90.335   7.8636 0.000000 7.863609 
1 1 1   -2    1   41 o   63.635   11.360   50.705   15.964   0.0000   0.0000   50.705   15.964  ?   ?    63.635   11.360 0.000000 11.35974 
1 1 1   -2    1   42 o   54.932   12.142   38.941   14.883   0.0000   0.0000   38.941   14.883  ?   ?    54.932   12.142 0.000000 12.14208 
1 1 1   -2    1   43 o  109.154   7.6396  142.851   18.996   0.0000   0.0000  142.851   18.996  ?   ?   109.154   7.6396 0.000000 7.639626 
1 1 1   -2    1   44 o   17.139   7.7877  -3.3994   6.6710   0.0000   0.0000  -3.3994   6.6710  ?   ?    17.139   7.7877 0.000000 7.787665 
1 1 1   -2    1   45 o   88.691   7.9021   96.037   15.898   0.0000   0.0000   96.037   15.898  ?   ?    88.691   7.9021 0.000000 7.902068 
1 1 1   -2    1   46 o   48.192   10.409   30.521   11.163   0.0000   0.0000   30.521   11.163  ?   ?    48.192   10.409 0.000000 10.40913 
1 1 1   -2    2    1 o  590.985   20.469  4020.32  276.893  4020.32  276.893   0.0000   0.0000  590.985   20.469  ?   ?  0.000000 20.46883 
1 1 1   -2    2    2 f  1081.99   35.457 13555.61  878.286 13555.61  878.286   0.0000   0.0000  1081.99   35.457  ?   ?  0.000000 35.45679 
1 1 1   -2    2    3 o  313.282   9.0697  1126.58   65.069  1093.27   91.916  1160.04   92.126  308.373   13.032  317.691   12.675 -9.317688 18.17912 
1 1 1   -2    2    4 o  536.484   13.232  3303.19  162.730  3252.57  229.847  3354.06  230.423  531.677   18.888  539.944   18.644 -8.267151 26.53930 
1 1 1   -2    2    5 o  1379.42   31.471 21966.16  995.185 22741.28  1406.99 21190.11  1407.82  1398.18   43.951  1348.85   45.594 49.32898 63.32862 
1 1 1   -2    2    6 o  1598.66   36.378 29599.59  1333.20 29425.05  1884.53 29774.47  1886.35  1584.67   51.946  1594.24   51.683 -9.566040 73.27660 
1 1 1   -2    2    7 o  568.208   13.746  3706.92  179.059   0.0000   0.0000  3706.92  179.059  ?   ?   568.208   13.746 0.000000 13.74642 
1 1 1   -2    2    8 o  600.080   14.492  4136.65  199.355   0.0000   0.0000  4136.65  199.355  ?   ?   600.080   14.492 0.000000 14.49171 
1 1 1   -2    2   10 o  210.456   7.1699  508.649   34.541   0.0000   0.0000  508.649   34.541  ?   ?   210.456   7.1699 0.000000 7.169853 
1 1 1   -2    2   11 o  453.684   16.383  2371.15  170.106   0.0000   0.0000  2371.15  170.106  ?   ?   453.684   16.383 0.000000 16.38252 
1 1 1   -2    2   12 o  133.449   8.8607  205.213   26.953  205.213   26.953   0.0000   0.0000  133.449   8.8607  ?   ?  0.000000 8.860681 
1 1 1   -2    2   13 o  1421.10   32.473 23372.34  1057.92 22451.47  1497.08 24290.85  1495.16  1384.70   47.231  1441.57   45.299 -56.87744 65.44301 
1 1 1   -2    2   14 o  1151.35   26.381 15272.55  696.312 14562.04  985.632 15980.47  983.838  1120.41   38.431  1174.42   36.588 -54.00720 53.06223 
1 1 1   -2    2   15 o  172.215   6.5274  340.528   25.723  362.563   36.945  319.795   35.836  177.570   9.1061  166.719   9.4146 10.85112 13.09798 
1 1 1   -2    2   16 o  426.962   10.907  2092.54  106.669  1981.25  151.622  2201.60  150.094  415.096   15.963  437.682   14.981 -22.58597 21.89219 
1 1 1   -2    2   17 o  414.193   14.990  1972.15  142.093   0.0000   0.0000  1972.15  142.093  ?   ?   414.193   14.990 0.000000 14.98953 
1 1 1   -2    2   18 o  764.880   25.342  6747.84  443.751   0.0000   0.0000  6747.84  443.751  ?   ?   764.880   25.342 0.000000 25.34238 
1 1 1   -2    2   19 o  836.257   19.428  8044.41  372.444  7900.76  527.435  8187.28  525.999  826.746   27.869  841.763   27.294 -15.01715 39.00828 
1 1 1   -2    2   20 o  298.298   8.4806  1021.59   57.934  1087.30   82.534  957.772   81.342  307.527   11.729  288.553   12.325 18.97397 17.01382 
1 1 1   -2    2   21 o  339.642   9.2352  1324.87   71.840  1346.27  102.190  1303.96  101.013  342.039   13.057  336.608   13.116 5.431549 18.50658 
1 1 1   -2    2   22 o  259.777   7.8468  775.144   46.676  824.010   66.613  728.006   65.424  267.596   10.881  251.449   11.379 16.14703 15.74464 
1 1 1   -2    2   23 f  471.722   11.758  2559.27  127.146  2691.08  180.498  2429.44  179.132  482.686   16.336  458.431   17.075 24.25562 23.63059 
1 1 1   -2    2   24 o  326.441   9.0115  1225.40   67.373  1234.83   95.904  1216.21   94.667  327.161   12.812  324.692   12.743 2.468781 18.07017 
1 1 1   -2    2   25 o  337.674   13.184  1317.20  101.865  1317.20  101.865   0.0000   0.0000  337.674   13.184  ?   ?  0.000000 13.18450 
1 1 1   -2    2   26 o  314.023   12.592  1139.76   90.462  1139.76   90.462   0.0000   0.0000  314.023   12.592  ?   ?  0.000000 12.59175 
1 1 1   -2    2   27 o  119.174   6.0943  163.510   16.594  164.938   23.856  162.173   23.098  119.413   8.7757  118.429   8.5658 0.9848404 12.26320 
1 1 1   -2    2   28 o  378.902   10.048  1656.36   87.200  1557.39  124.122  1752.80  122.531  365.998   14.824  388.686   13.773 -22.68735 20.23506 
1 1 1   -2    2   29 o  551.653   13.563  3531.16  171.523  3350.50  243.471  3709.18  241.679  533.251   19.952  561.965   18.786 -28.71393 27.40441 
1 1 1   -2    2   30 o  527.781   13.074  3234.24  158.181  3095.45  224.634  3370.74  222.780  512.255   19.163  535.330   18.180 -23.07556 26.41418 
1 1 1   -2    2   32 o  218.631   7.2906  551.207   36.489  530.798   52.291  570.578   50.943  213.795   10.703  221.850   10.043 -8.054596 14.67701 
1 1 1   -2    2   33 o   59.361   9.7504   41.833   12.808   0.0000   0.0000   41.833   12.808  ?   ?    59.361   9.7504 0.000000 9.750395 
1 1 1   -2    2   34 o   86.064   6.0913   85.700   11.940   89.973   17.038   81.577   16.738   87.803   8.5739   83.510   8.8790 4.293365 12.34295 
1 1 1   -2    2   35 o  111.668   8.9116  145.486   22.624  145.486   22.624   0.0000   0.0000  111.668   8.9116  ?   ?  0.000000 8.911613 
1 1 1   -2    2   36 o   29.472   7.5446   10.442   5.1186   9.0426   7.1573   11.906   7.3231   28.507   9.4220   31.735   9.3996 -3.228439 13.30886 
1 1 1   -2    2   37 f  191.457   6.1107  424.255   26.786  385.741   44.061  446.833   33.736  180.755   10.681  196.006   7.5219 -15.25096 13.06373 
1 1 1   -2    2   38 o  153.207   11.990  281.929   41.775   0.0000   0.0000  281.929   41.775  ?   ?   153.207   11.990 0.000000 11.98962 
1 1 1   -2    2   39 o   54.585   15.425   38.244   20.152   0.0000   0.0000   38.244   20.152  ?   ?    54.585   15.425 0.000000 15.42499 
1 1 1   -2    2   40 o   41.599   10.941   21.617   10.571   0.0000   0.0000   21.617   10.571  ?   ?    41.599   10.941 0.000000 10.94064 
1 1 1   -2    2   41 o  148.556   7.5528  261.130   25.637   0.0000   0.0000  261.130   25.637  ?   ?   148.556   7.5528 0.000000 7.552789 
1 1 1   -2    2   42 o  104.746   7.6302  130.925   18.196   0.0000   0.0000  130.925   18.196  ?   ?   104.746   7.6302 0.000000 7.630196 
1 1 1   -2    2   43 o   21.416   9.1434   0.6519   7.9344   0.0000   0.0000   0.6519   7.9344  ?   ?    21.416   9.1434 0.000000 9.143442 
1 1 1   -2    2   44 o  109.714   7.5602  144.784   18.899   0.0000   0.0000  144.784   18.899  ?   ?   109.714   7.5602 0.000000 7.560206 
1 1 1   -2    2   45 o   47.452   11.250   29.818   12.051   0.0000   0.0000   29.818   12.051  ?   ?    47.452   11.250 0.000000 11.25031 
1 1 1   -2    2   46 o   38.987   11.564   20.418   11.077   0.0000   0.0000   20.418   11.077  ?   ?    38.987   11.564 0.000000 11.56359 
1 1 1   -2    3    1 o  383.485   10.234  1688.12   89.886  1690.92  127.262  1685.34  126.976  383.520   14.501  382.885   14.492 0.6343079 20.50128 
1 1 1   -2    3    2 o  879.514   20.474  8893.47  412.801  8959.88  584.266  8827.28  583.312  880.989   28.969  874.402   29.141 6.587402 41.08976 
1 1 1   -2    3    3 o  809.788   18.996  7536.03  352.649  7733.18  498.880  7339.12  498.562  818.863   26.611  797.574   27.308 21.28857 38.12975 
1 1 1   -2    3    4 o  1774.88   40.454 36534.06  1646.01 38286.65  2327.44 34780.34  2328.19  1806.32   56.275  1719.45   59.153 86.86926 81.64496 
1 1 1   -2    3    5 o  802.864   18.831  7408.19  346.585  7602.22  489.613  7213.32  490.678  811.856   26.342  790.648   27.112 21.20746 37.80148 
1 1 1   -2    3    6 o  1414.00   32.292 23115.73  1046.77 24008.98  1479.90 22221.39  1480.81  1434.58   45.055  1379.08   46.907 55.50317 65.04068 
1 1 1   -2    3    7 o  1387.16   31.709 22267.03  1008.35 22586.46  1424.98 21946.67  1427.07  1389.85   44.782  1369.56   45.516 20.29102 63.85294 
1 1 1   -2    3    9 o  504.596   12.496  2924.73  144.551   0.0000   0.0000  2924.73  144.551  ?   ?   504.596   12.496 0.000000 12.49620 
1 1 1   -2    3   10 o  296.094   8.5415  1006.81   57.918   0.0000   0.0000  1006.81   57.918  ?   ?   296.094   8.5415 0.000000 8.541527 
1 1 1   -2    3   11 o  864.080   20.304  8604.71  402.202   0.0000   0.0000  8604.71  402.202  ?   ?   864.080   20.304 0.000000 20.30442 
1 1 1   -2    3   12 o  546.839   19.076  3445.16  238.766   0.0000   0.0000  3445.16  238.766  ?   ?   546.839   19.076 0.000000 19.07563 
1 1 1   -2    3   13 o  1052.53   34.493 12839.04  831.144   0.0000   0.0000 12839.04  831.144  ?   ?   1052.53   34.493 0.000000 34.49285 
1 1 1   -2    3   14 o  1134.66   26.131 14827.16  679.698   0.0000   0.0000 14827.16  679.698  ?   ?   1134.66   26.131 0.000000 26.13075 
1 1 1   -2    3   15 o  995.877   22.955 11406.66  524.054 10910.87  742.295 11899.34  739.958  971.596   33.376  1015.08   31.838 -43.47998 46.12630 
1 1 1   -2    3   16 o  772.687   18.127  6858.53  321.097  6414.10  455.236  7298.56  452.972  745.809   26.669  795.936   24.856 -50.12677 36.45615 
1 1 1   -2    3   17 o  202.785   6.9835  472.072   32.416  484.119   46.605  460.782   45.117  205.200   9.9368  200.186   9.8617 5.014008 13.99975 
1 1 1   -2    3   18 o  595.471   20.223  4082.73  275.656   0.0000   0.0000  4082.73  275.656  ?   ?   595.471   20.223 0.000000 20.22267 
1 1 1   -2    3   19 o  607.110   20.585  4247.17  286.083   0.0000   0.0000  4247.17  286.083  ?   ?   607.110   20.585 0.000000 20.58514 
1 1 1   -2    3   20 o  575.349   13.919  3803.13  183.589  3664.40  260.547  3939.94  258.730  563.679   20.196  584.661   19.330 -20.98199 27.95582 
1 1 1   -2    3   21 o  772.764   18.100  6879.61  320.646  6803.10  454.391  6955.50  452.538  766.001   25.914  774.677   25.517 -8.675598 36.36794 
1 1 1   -2    3   22 o  506.116   12.503  2945.40  145.066  2872.24  206.031  3017.33  204.290  498.617   18.054  511.201   17.458 -12.58340 25.11462 
1 1 1   -2    3   23 o  483.786   12.033  2692.65  133.447  2726.56  189.640  2659.38  187.818  485.627   17.061  479.588   17.111 6.039581 24.16303 
1 1 1   -2    3   24 o  412.009   10.605  1953.86  100.077  2071.13  142.462  1839.62  140.618  423.397   14.700  398.845   15.408 24.55200 21.29555 
1 1 1   -2    3   25 o  277.810   8.2072  887.634   52.212  830.225   74.639  942.644   73.063  268.117   12.175  285.892   11.169 -17.77560 16.52252 
1 1 1   -2    3   26 o  404.254   10.542  1883.48   97.616  1765.56  138.986  1998.27  137.133  390.120   15.572  415.419   14.422 -25.29926 21.22442 
1 1 1   -2    3   27 o  445.384   16.233  2306.47  165.463  2306.47  165.463   0.0000   0.0000  445.384   16.233  ?   ?  0.000000 16.23278 
1 1 1   -2    3   28 o  556.188   13.570  3584.31  173.025  3709.19  245.833  3461.72  243.572  562.540   19.090  543.108   19.595 19.43225 27.35739 
1 1 1   -2    3   29 o  240.601   7.5914  666.798   41.819  686.252   60.045  648.473   58.277  243.488   10.784  236.681   10.769 6.807068 15.24015 
1 1 1   -2    3   30 o  428.657   11.044  2127.13  108.437  2091.74  154.480  2161.52  152.249  422.807   15.967  430.080   15.467 -7.273071 22.22993 
1 1 1   -2    3   31 o   57.679   6.4805   38.745   8.4208   32.483   11.718   45.432   12.109   52.132   10.170   62.162   8.7385 -10.02968 13.40885 
1 1 1   -2    3   32 o  334.246   13.037  1302.89   99.705   0.0000   0.0000  1302.89   99.705  ?   ?   334.246   13.037 0.000000 13.03720 
1 1 1   -2    3   33 o  365.949   10.153  1553.24   85.095   0.0000   0.0000  1553.24   85.095  ?   ?   365.949   10.153 0.000000 10.15326 
1 1 1   -2    3   34 o  102.908   6.8895  122.627   16.159   0.0000   0.0000  122.627   16.159  ?   ?   102.908   6.8895 0.000000 6.889479 
1 1 1   -2    3   35 o  176.010   7.2700  358.503   29.271   0.0000   0.0000  358.503   29.271  ?   ?   176.010   7.2700 0.000000 7.269976 
1 1 1   -2    3   36 o  120.058   7.3159  167.476   20.040   0.0000   0.0000  167.476   20.040  ?   ?   120.058   7.3159 0.000000 7.315882 
1 1 1   -2    3   37 o   47.522   10.157   27.488   10.730   0.0000   0.0000   27.488   10.730  ?   ?    47.522   10.157 0.000000 10.15726 
1 1 1   -2    3   38 o   73.543   8.2186   63.982   13.619   0.0000   0.0000   63.982   13.619  ?   ?    73.543   8.2186 0.000000 8.218630 
1 1 1   -2    3   39 o   52.749   9.6646   33.921   11.256   0.0000   0.0000   33.921   11.256  ?   ?    52.749   9.6646 0.000000 9.664568 
1 1 1   -2    3   40 o   51.305   15.329   34.089   19.409   0.0000   0.0000   34.089   19.409  ?   ?    51.305   15.329 0.000000 15.32907 
1 1 1   -2    3   41 o   56.716   15.070   42.771   19.926   0.0000   0.0000   42.771   19.926  ?   ?    56.716   15.070 0.000000 15.07028 
1 1 1   -2    3   42 o   76.378   7.8675   70.103   13.579   0.0000   0.0000   70.103   13.579  ?   ?    76.378   7.8675 0.000000 7.867544 
1 1 1   -2    3   43 o   30.687   10.105   11.321   8.2346   0.0000   0.0000   11.321   8.2346  ?   ?    30.687   10.105 0.000000 10.10467 
1 1 1   -2    3   44 o   22.702   9.4477   2.3163   8.1299   0.0000   0.0000   2.3163   8.1299  ?   ?    22.702   9.4477 0.000000 9.447690 
1 1 1   -2    3   45 o   62.188   10.251   49.577   14.105   0.0000   0.0000   49.577   14.105  ?   ?    62.188   10.251 0.000000 10.25076 
1 1 1   -2    3   46 o   65.150   8.8720   53.268   12.907   0.0000   0.0000   53.268   12.907  ?   ?    65.150   8.8720 0.000000 8.872005 
1 1 1   -2    4    1 o  1198.44   27.375 16552.05  752.080 16580.13  1064.01 16524.01  1063.19  1195.57   38.873  1193.53   38.910 2.040771 55.00091 
1 1 1   -2    4    2 o  399.298   10.538  1830.27   96.378  1732.35  136.579  1927.39  136.021  388.127   15.381  409.495   14.513 -21.36810 21.14659 
1 1 1   -2    4    3 o  475.318   12.115  2594.05  131.904  2344.55  187.103  2840.56  185.982  451.373   18.119  497.070   16.343 -45.69632 24.40083 
1 1 1   -2    4    4 o  1159.17   26.605 15482.15  706.996 15192.02  999.831 15772.30  999.855  1144.49   38.161  1166.42   37.441 -21.93042 53.46110 
1 1 1   -2    4    5 o  798.151   18.732  7322.51  342.739  6891.00  484.401  7755.11  485.011  772.567   27.394  819.952   25.835 -47.38483 37.65474 
1 1 1   -2    4    6 o  1067.17   35.048 13211.43  856.258   0.0000   0.0000 13211.43  856.258  ?   ?   1067.17   35.048 0.000000 35.04776 
1 1 1   -2    4    7 o  634.934   21.660  4648.94  314.808  4648.94  314.808   0.0000   0.0000  634.934   21.660  ?   ?  0.000000 21.65980 
1 1 1   -2    4    8 o  806.841   18.925  7495.85  350.035  7647.04  493.912  7343.29  496.146  812.735   26.545  796.208   27.222 16.52655 38.02222 
1 1 1   -2    4    9 o  196.527   9.7743  444.396   43.898   0.0000   0.0000  444.396   43.898  ?   ?   196.527   9.7743 0.000000 9.774269 
1 1 1   -2    4   10 o  743.603   17.712  6365.84  301.929   0.0000   0.0000  6365.84  301.929  ?   ?   743.603   17.712 0.000000 17.71189 
1 1 1   -2    4   11 o  268.543   8.1020  828.016   49.820   0.0000   0.0000  828.016   49.820  ?   ?   268.543   8.1020 0.000000 8.101995 
1 1 1   -2    4   12 o  803.026   18.761  7416.71  345.378   0.0000   0.0000  7416.71  345.378  ?   ?   803.026   18.761 0.000000 18.76142 
1 1 1   -2    4   13 o  874.337   20.487  8790.91  410.642   0.0000   0.0000  8790.91  410.642  ?   ?   874.337   20.487 0.000000 20.48732 
1 1 1   -2    4   14 o  654.737   22.277  4935.52  333.874   0.0000   0.0000  4935.52  333.874  ?   ?   654.737   22.277 0.000000 22.27661 
1 1 1   -2    4   15 o  797.424   26.564  7329.78  484.918   0.0000   0.0000  7329.78  484.918  ?   ?   797.424   26.564 0.000000 26.56355 
1 1 1   -2    4   16 f  463.519   11.724  2466.54  124.480   0.0000   0.0000  2466.54  124.480  ?   ?   463.519   11.724 0.000000 11.72415 
1 1 1   -2    4   17 o  236.077   7.6122  639.762   41.143   0.0000   0.0000  639.762   41.143  ?   ?   236.077   7.6122 0.000000 7.612178 
1 1 1   -2    4   18 o  1120.47   25.757 14472.59  661.602   0.0000   0.0000 14472.59  661.602  ?   ?   1120.47   25.757 0.000000 25.75706 
1 1 1   -2    4   19 o  688.184   23.032  5464.13  362.853   0.0000   0.0000  5464.13  362.853  ?   ?   688.184   23.032 0.000000 23.03241 
1 1 1   -2    4   20 o  299.692   11.997  1033.01   82.254   0.0000   0.0000  1033.01   82.254  ?   ?   299.692   11.997 0.000000 11.99670 
1 1 1   -2    4   21 o  766.518   14.747  6758.98  259.135  6528.67  448.528  6874.38  317.484  750.023   26.126  772.369   17.931 -22.34528 31.68750 
1 1 1   -2    4   22 o  200.440   5.9363  461.258   27.247  652.976   47.073  364.660   33.414  238.333   8.6299  178.048   8.2084 60.28510 11.91021 
1 1 1   -2    4   23 o  673.255   13.182  5219.68  203.458  5139.51  351.893  5259.94  249.365  664.489   23.136  675.075   16.113 -10.58636 28.19414 
1 1 1   -2    4   24 o  323.674   7.5065  1203.04   55.699  1304.02   96.061  1151.90   68.364  336.215   12.485  316.413   9.4353 19.80182 15.64921 
1 1 1   -2    4   25 o  255.193   6.5225  748.169   38.127  744.385   65.575  750.101   46.861  253.967   11.291  255.374   8.0145 -1.406342 13.84659 
1 1 1   -2    4   26 o  280.897   6.9311  906.332   44.632  1018.87   76.809  848.961   54.841  297.091   11.298  271.540   8.8216 25.55112 14.33430 
1 1 1   -2    4   27 o  298.636   7.2170  1024.97   49.408  1147.38   84.937  962.369   60.742  315.052   11.781  288.991   9.1803 26.06125 14.93555 
1 1 1   -2    4   28 o  183.567   7.1349  388.006   29.968  284.364   40.413  514.612   44.667  156.502   11.341  211.144   9.2504 -54.64220 14.63539 
1 1 1   -2    4   29 o  340.460   14.209  1349.40  110.658   0.0000   0.0000  1349.40  110.658  ?   ?   340.460   14.209 0.000000 14.20935 
1 1 1   -2    4   31 o  280.543   8.7963  908.919   56.502   0.0000   0.0000  908.919   56.502  ?   ?   280.543   8.7963 0.000000 8.796326 
1 1 1   -2    4   32 o  335.217   9.6224  1300.41   73.869   0.0000   0.0000  1300.41   73.869  ?   ?   335.217   9.6224 0.000000 9.622415 
1 1 1   -2    4   33 o  170.691   9.2828  338.086   36.187   0.0000   0.0000  338.086   36.187  ?   ?   170.691   9.2828 0.000000 9.282760 
1 1 1   -2    4   34 o  275.505   11.574  886.102   72.934   0.0000   0.0000  886.102   72.934  ?   ?   275.505   11.574 0.000000 11.57372 
1 1 1   -2    4   35 o  229.851   7.9971  612.253   42.074   0.0000   0.0000  612.253   42.074  ?   ?   229.851   7.9971 0.000000 7.997119 
1 1 1   -2    4   36 f   60.843   9.1206   44.022   12.330   0.0000   0.0000   44.022   12.330  ?   ?    60.843   9.1206 0.000000 9.120563 
1 1 1   -2    4   37 o  150.656   7.4252  264.365   25.565   0.0000   0.0000  264.365   25.565  ?   ?   150.656   7.4252 0.000000 7.425196 
1 1 1   -2    4   38 o  126.547   7.3369  187.186   21.193   0.0000   0.0000  187.186   21.193  ?   ?   126.547   7.3369 0.000000 7.336852 
1 1 1   -2    4   39 o   27.603   10.348   7.0578   8.8488   0.0000   0.0000   7.0578   8.8488  ?   ?    27.603   10.348 0.000000 10.34819 
1 1 1   -2    4   40 o   37.354   10.954   17.226   9.9867   0.0000   0.0000   17.226   9.9867  ?   ?    37.354   10.954 0.000000 10.95395 
1 1 1   -2    4   41 o   63.142   15.932   53.744   23.057   0.0000   0.0000   53.744   23.057  ?   ?    63.142   15.932 0.000000 15.93199 
1 1 1   -2    4   42 o   36.039   14.473   11.309   18.255   0.0000   0.0000   11.309   18.255  ?   ?    36.039   14.473 0.000000 14.47323 
1 1 1   -2    4   43 o   89.173   7.8047   95.664   15.794   0.0000   0.0000   95.664   15.794  ?   ?    89.173   7.8047 0.000000 7.804739 
1 1 1   -2    4   44 o   60.504   8.6922   45.221   11.711   0.0000   0.0000   45.221   11.711  ?   ?    60.504   8.6922 0.000000 8.692201 
1 1 1   -2    4   45 o   26.280   9.8464   7.1447   8.0089   0.0000   0.0000   7.1447   8.0089  ?   ?    26.280   9.8464 0.000000 9.846353 
1 1 1   -2    4   46 o  108.609   9.4798  148.243   23.366   0.0000   0.0000  148.243   23.366  ?   ?   108.609   9.4798 0.000000 9.479785 
1 1 1   -2    5    1 o  511.713   12.494  3004.77  146.561  3283.96  208.052  2729.74  206.494  534.433   17.003  487.054   18.528 47.37918 25.14741 
1 1 1   -2    5    2 o  356.869   9.6464  1461.82   78.845  1443.52  112.156  1479.70  110.863  354.363   13.833  358.808   13.502 -4.444489 19.33011 
1 1 1   -2    5    3 o  1345.29   30.703 20890.29  946.876 20453.63  1339.61 21326.27  1338.56  1325.53   44.146  1353.99   43.180 -28.45874 61.75278 
1 1 1   -2    5    4 o  2467.67   56.626 71583.70  3203.32 72318.38  4530.86 70849.47  4529.49  2447.66   80.859  2421.35   81.718 26.30933 114.9604 
1 1 1   -2    5    5 o   87.210   6.2783   87.659   12.468   88.839   17.677   86.490   17.587   87.554   8.9323   86.367   9.0155 1.186775 12.69115 
1 1 1   -2    5    6 o  465.050   16.870  2489.26  179.555  2489.26  179.555   0.0000   0.0000  465.050   16.870  ?   ?  0.000000 16.87019 
1 1 1   -2    5    7 o  704.818   16.748  5712.99  270.612  5477.16  381.840  5950.97  383.573  688.456   24.232  717.859   23.339 -29.40283 33.64364 
1 1 1   -2    5    8 o  385.955   10.347  1711.16   91.466  1650.06  128.593  1773.72  130.124  378.554   14.847  392.546   14.485 -13.99210 20.74218 
1 1 1   -2    5    9 o  663.677   15.761  5066.73  239.799   0.0000   0.0000  5066.73  239.799  ?   ?   663.677   15.761 0.000000 15.76129 
1 1 1   -2    5   10 o  322.956   9.0691  1197.76   67.078   0.0000   0.0000  1197.76   67.078  ?   ?   322.956   9.0691 0.000000 9.069119 
1 1 1   -2    5   11 o  737.355   17.368  6252.48  293.587   0.0000   0.0000  6252.48  293.587  ?   ?   737.355   17.368 0.000000 17.36845 
1 1 1   -2    5   12 o  553.112   13.705  3512.36  173.781   0.0000   0.0000  3512.36  173.781  ?   ?   553.112   13.705 0.000000 13.70540 
1 1 1   -2    5   13 o  768.145   18.132  6779.05  319.286   0.0000   0.0000  6779.05  319.286  ?   ?   768.145   18.132 0.000000 18.13165 
1 1 1   -2    5   14 o  309.056   8.9587  1096.30   63.405   0.0000   0.0000  1096.30   63.405  ?   ?   309.056   8.9587 0.000000 8.958744 
1 1 1   -2    5   15 o  209.784   10.720  506.139   51.383   0.0000   0.0000  506.139   51.383  ?   ?   209.784   10.720 0.000000 10.71992 
1 1 1   -2    5   16 f  691.903   23.471  5514.80  371.746   0.0000   0.0000  5514.80  371.746  ?   ?   691.903   23.471 0.000000 23.47094 
1 1 1   -2    5   17 o  733.587   17.485  6183.15  294.052   0.0000   0.0000  6183.15  294.052  ?   ?   733.587   17.485 0.000000 17.48528 
1 1 1   -2    5   18 o  566.906   13.889  3690.21  180.507   0.0000   0.0000  3690.21  180.507  ?   ?   566.906   13.889 0.000000 13.88944 
1 1 1   -2    5   19 o  463.439   12.001  2467.31  127.388   0.0000   0.0000  2467.31  127.388  ?   ?   463.439   12.001 0.000000 12.00062 
1 1 1   -2    5   20 o  636.472   21.506  4678.02  313.342   0.0000   0.0000  4678.02  313.342  ?   ?   636.472   21.506 0.000000 21.50627 
1 1 1   -2    5   21 o  554.542   19.089  3552.01  242.307   0.0000   0.0000  3552.01  242.307  ?   ?   554.542   19.089 0.000000 19.08889 
1 1 1   -2    5   22 o  679.688   16.155  5326.88  251.715   0.0000   0.0000  5326.88  251.715  ?   ?   679.688   16.155 0.000000 16.15474 
1 1 1   -2    5   23 o  364.449   9.9441  1527.83   83.003   0.0000   0.0000  1527.83   83.003  ?   ?   364.449   9.9441 0.000000 9.944105 
1 1 1   -2    5   24 o  408.382   10.755  1920.44  100.604   0.0000   0.0000  1920.44  100.604  ?   ?   408.382   10.755 0.000000 10.75542 
1 1 1   -2    5   25 o  154.564   6.6155  274.813   23.386   0.0000   0.0000  274.813   23.386  ?   ?   154.564   6.6155 0.000000 6.615468 
1 1 1   -2    5   26 o  180.322   6.9769  374.090   28.786   0.0000   0.0000  374.090   28.786  ?   ?   180.322   6.9769 0.000000 6.976862 
1 1 1   -2    5   27 o  355.410   13.490  1463.92  109.708   0.0000   0.0000  1463.92  109.708  ?   ?   355.410   13.490 0.000000 13.48962 
1 1 1   -2    5   28 o  122.317   6.4198  172.396   17.938   0.0000   0.0000  172.396   17.938  ?   ?   122.317   6.4198 0.000000 6.419833 
1 1 1   -2    5   30 o  143.327   10.691  238.859   34.873   0.0000   0.0000  238.859   34.873  ?   ?   143.327   10.691 0.000000 10.69065 
1 1 1   -2    5   31 o  137.964   6.8682  219.591   21.654   0.0000   0.0000  219.591   21.654  ?   ?   137.964   6.8682 0.000000 6.868237 
1 1 1   -2    5   32 o  121.058   6.7046  169.225   18.534   0.0000   0.0000  169.225   18.534  ?   ?   121.058   6.7046 0.000000 6.704590 
1 1 1   -2    5   33 o  456.663   11.933  2429.77  124.813   0.0000   0.0000  2429.77  124.813  ?   ?   456.663   11.933 0.000000 11.93269 
1 1 1   -2    5   34 o  229.358   10.632  613.143   55.749   0.0000   0.0000  613.143   55.749  ?   ?   229.358   10.632 0.000000 10.63177 
1 1 1   -2    5   35 o  104.768   9.2364  128.475   21.957   0.0000   0.0000  128.475   21.957  ?   ?   104.768   9.2364 0.000000 9.236398 
1 1 1   -2    5   36 o  232.514   12.988  642.735   68.954   0.0000   0.0000  642.735   68.954  ?   ?   232.514   12.988 0.000000 12.98790 
1 1 1   -2    5   37 o  134.219   7.4712  210.103   22.897   0.0000   0.0000  210.103   22.897  ?   ?   134.219   7.4712 0.000000 7.471225 
1 1 1   -2    5   38 o  115.142   7.3093  155.133   19.194   0.0000   0.0000  155.133   19.194  ?   ?   115.142   7.3093 0.000000 7.309346 
1 1 1   -2    5   39 o   80.989   7.8532   77.635   14.398   0.0000   0.0000   77.635   14.398  ?   ?    80.989   7.8532 0.000000 7.853201 
1 1 1   -2    5   40 o   52.658   8.9593   33.761   10.428   0.0000   0.0000   33.761   10.428  ?   ?    52.658   8.9593 0.000000 8.959274 
1 1 1   -2    5   41 o   96.622   7.5115  110.921   16.507   0.0000   0.0000  110.921   16.507  ?   ?    96.622   7.5115 0.000000 7.511459 
1 1 1   -2    5   42 o  108.128   14.343  153.147   34.676   0.0000   0.0000  153.147   34.676  ?   ?   108.128   14.343 0.000000 14.34280 
1 1 1   -2    5   43 o   29.075   12.794  -0.6661   16.522   0.0000   0.0000  -0.6661   16.522  ?   ?    29.075   12.794 0.000000 12.79409 
1 1 1   -2    5   44 o   67.036   17.011   65.821   26.180   0.0000   0.0000   65.821   26.180  ?   ?    67.036   17.011 0.000000 17.01075 
1 1 1   -2    5   45 o   25.877   10.082   6.1400   8.6145   0.0000   0.0000   6.1400   8.6145  ?   ?    25.877   10.082 0.000000 10.08213 
1 1 1   -2    6    1 o  1106.92   25.236 14110.56  640.373 14573.25  906.347 13649.34  904.902  1121.87   35.285  1085.33   36.421 36.53943 50.71070 
1 1 1   -2    6    2 o  1635.02   37.048 30966.35  1388.64 32189.89  1964.95 29745.56  1962.73  1658.01   51.760  1592.38   53.844 65.63635 74.68840 
1 1 1   -2    6    3 o  1640.14   37.264 31183.58  1401.12 31943.19  1982.58 30425.64  1980.39  1650.16   52.476  1609.55   53.747 40.61597 75.11639 
1 1 1   -2    6    4 o  667.085   22.542  5129.46  344.233   0.0000   0.0000  5129.46  344.233  ?   ?   667.085   22.542 0.000000 22.54217 
1 1 1   -2    6    5 f  412.207   15.457  1954.95  145.807  1954.95  145.807   0.0000   0.0000  412.207   15.457  ?   ?  0.000000 15.45734 
1 1 1   -2    6    6 o  293.808   12.522  993.033   84.149  993.033   84.149   0.0000   0.0000  293.808   12.522  ?   ?  0.000000 12.52228 
1 1 1   -2    6    7 o   59.022   8.8770   40.864   11.640   40.864   11.640   0.0000   0.0000   59.022   8.8770  ?   ?  0.000000 8.877024 
1 1 1   -2    6    8 o  623.579   21.520  4492.26  307.176   0.0000   0.0000  4492.26  307.176  ?   ?   623.579   21.520 0.000000 21.52032 
1 1 1   -2    6    9 o  200.820   7.3333  463.215   33.704  462.865   46.993  463.585   48.365  200.546   10.256  200.679   10.550 -0.1327667 14.71344 
1 1 1   -2    6   10 o  964.964   22.376 10736.61  494.987   0.0000   0.0000 10736.61  494.987  ?   ?   964.964   22.376 0.000000 22.37608 
1 1 1   -2    6   11 o  675.075   16.140  5236.62  249.779   0.0000   0.0000  5236.62  249.779  ?   ?   675.075   16.140 0.000000 16.14005 
1 1 1   -2    6   12 f  1071.66   24.576 13224.85  603.772   0.0000   0.0000 13224.85  603.772  ?   ?   1071.66   24.576 0.000000 24.57633 
1 1 1   -2    6   13 f  901.562   21.054  9344.04  435.130   0.0000   0.0000  9344.04  435.130  ?   ?   901.562   21.054 0.000000 21.05351 
1 1 1   -2    6   14 f  587.813   14.053  3965.46  189.373   0.0000   0.0000  3965.46  189.373  ?   ?   587.813   14.053 0.000000 14.05335 
1 1 1   -2    6   15 o  791.103   18.608  7190.13  337.465   0.0000   0.0000  7190.13  337.465  ?   ?   791.103   18.608 0.000000 18.60787 
1 1 1   -2    6   16 o  122.225   9.5643  172.394   26.585   0.0000   0.0000  172.394   26.585  ?   ?   122.225   9.5643 0.000000 9.564325 
1 1 1   -2    6   17 o  745.932   25.153  6418.08  429.509   0.0000   0.0000  6418.08  429.509  ?   ?   745.932   25.153 0.000000 25.15334 
1 1 1   -2    6   18 o  494.204   12.441  2805.49  140.835   0.0000   0.0000  2805.49  140.835  ?   ?   494.204   12.441 0.000000 12.44086 
1 1 1   -2    6   19 o  290.975   8.6840  972.191   57.861   0.0000   0.0000  972.191   57.861  ?   ?   290.975   8.6840 0.000000 8.684011 
1 1 1   -2    6   20 o  772.678   18.123  6877.25  321.024   0.0000   0.0000  6877.25  321.024  ?   ?   772.678   18.123 0.000000 18.12340 
1 1 1   -2    6   21 o  763.524   18.235  6725.62  319.172   0.0000   0.0000  6725.62  319.172  ?   ?   763.524   18.235 0.000000 18.23490 
1 1 1   -2    6   22 o  673.114   22.737  5264.88  350.347   0.0000   0.0000  5264.88  350.347  ?   ?   673.114   22.737 0.000000 22.73710 
1 1 1   -2    6   23 o  413.554   15.051  1976.20  142.455   0.0000   0.0000  1976.20  142.455  ?   ?   413.554   15.051 0.000000 15.05119 
1 1 1   -2    6   24 o  266.276   8.4690  815.594   51.631   0.0000   0.0000  815.594   51.631  ?   ?   266.276   8.4690 0.000000 8.468975 
1 1 1   -2    6   25 o  727.463   17.596  6143.62  293.438   0.0000   0.0000  6143.62  293.438  ?   ?   727.463   17.596 0.000000 17.59565 
1 1 1   -2    6   26 o  585.519   14.496  3968.62  194.581   0.0000   0.0000  3968.62  194.581  ?   ?   585.519   14.496 0.000000 14.49642 
1 1 1   -2    6   27 o  302.353   8.8616  1053.31   61.356   0.0000   0.0000  1053.31   61.356  ?   ?   302.353   8.8616 0.000000 8.861619 
1 1 1   -2    6   29 o  398.973   10.954  1841.68  100.096   0.0000   0.0000  1841.68  100.096  ?   ?   398.973   10.954 0.000000 10.95433 
1 1 1   -2    6   30 o  287.520   13.255  962.765   87.132   0.0000   0.0000  962.765   87.132  ?   ?   287.520   13.255 0.000000 13.25501 
1 1 1   -2    6   31 o  267.879   12.935  836.474   79.199   0.0000   0.0000  836.474   79.199  ?   ?   267.879   12.935 0.000000 12.93500 
1 1 1   -2    6   32 o  213.702   7.8171  527.349   38.232   0.0000   0.0000  527.349   38.232  ?   ?   213.702   7.8171 0.000000 7.817101 
1 1 1   -2    6   33 o  154.668   7.0266  276.291   24.849   0.0000   0.0000  276.291   24.849  ?   ?   154.668   7.0266 0.000000 7.026585 
1 1 1   -2    6   35 o  143.068   9.3161  238.997   30.388   0.0000   0.0000  238.997   30.388  ?   ?   143.068   9.3161 0.000000 9.316064 
1 1 1   -2    6   37 o  174.533   12.568  365.661   49.951   0.0000   0.0000  365.661   49.951  ?   ?   174.533   12.568 0.000000 12.56846 
1 1 1   -2    6   38 o   74.625   8.1323   65.940   13.687   0.0000   0.0000   65.940   13.687  ?   ?    74.625   8.1323 0.000000 8.132321 
1 1 1   -2    6   39 o  146.145   7.3653  250.684   24.596   0.0000   0.0000  250.684   24.596  ?   ?   146.145   7.3653 0.000000 7.365322 
1 1 1   -2    6   40 o   49.936   9.2523   30.577   10.202   0.0000   0.0000   30.577   10.202  ?   ?    49.936   9.2523 0.000000 9.252306 
1 1 1   -2    6   41 o   76.051   7.8483   69.236   13.487   0.0000   0.0000   69.236   13.487  ?   ?    76.051   7.8483 0.000000 7.848334 
1 1 1   -2    6   42 o   49.732   9.4142   30.802   10.340   0.0000   0.0000   30.802   10.340  ?   ?    49.732   9.4142 0.000000 9.414247 
1 1 1   -2    6   43 o   19.613   8.4729  -0.1787   6.9660   0.0000   0.0000  -0.1787   6.9660  ?   ?    19.613   8.4729 0.000000 8.472867 
1 1 1   -2    6   44 o   22.818   10.821 -14.5592   15.199   0.0000   0.0000 -14.5592   15.199  ?   ?    22.818   10.821 0.000000 10.82108 
1 1 1   -2    7    1 o  420.545   10.650  2030.37  102.592  1951.44  145.653  2108.09  144.527  411.922   15.452  428.220   14.745 -16.29767 21.35785 
1 1 1   -2    7    2 o  1032.98   23.705 12290.06  561.349 12072.39  794.915 12506.58  792.825  1020.64   34.022  1039.08   33.327 -18.43976 47.62484 
1 1 1   -2    7    3 o  625.694   14.834  4496.56  212.774  4777.15  302.340  4221.22  299.495  644.001   20.505  605.161   21.623 38.84033 29.79970 
1 1 1   -2    7    4 o  512.331   18.076  3022.46  211.970  3022.46  211.970   0.0000   0.0000  512.331   18.076  ?   ?  0.000000 18.07612 
1 1 1   -2    7    5 o  1024.03   23.602 12097.98  554.060 12260.84  784.843 11936.19  782.283  1027.07   33.378  1013.22   33.726 13.84979 47.45057 
1 1 1   -2    7    6 o  419.083   10.970  2017.76  105.297  2025.24  149.798  2010.45  148.043  419.367   15.609  417.847   15.482 1.520355 21.98463 
1 1 1   -2    7    7 o  452.496   16.487  2359.17  170.743   0.0000   0.0000  2359.17  170.743  ?   ?   452.496   16.487 0.000000 16.48750 
1 1 1   -2    7    8 o  538.281   18.964  3341.82  233.650  3341.82  233.650   0.0000   0.0000  538.281   18.964  ?   ?  0.000000 18.96430 
1 1 1   -2    7    9 o  107.587   6.3395  133.202   15.566  101.446   21.711  166.797   22.331   93.452   10.305  120.307   8.1448 -26.85572 13.13513 
1 1 1   -2    7   10 o  502.550   12.613  2901.37  145.190  2816.71  204.066  2988.17  206.617  494.576   18.029  509.465   17.718 -14.88882 25.27773 
1 1 1   -2    7   11 o  383.041   10.201  1684.37   89.495   0.0000   0.0000  1684.37   89.495  ?   ?   383.041   10.201 0.000000 10.20100 
1 1 1   -2    7   12 o  489.420   11.963  2748.29  134.225   0.0000   0.0000  2748.29  134.225  ?   ?   489.420   11.963 0.000000 11.96332 
1 1 1   -2    7   13 f  662.762   22.616  5056.97  343.119   0.0000   0.0000  5056.97  343.119  ?   ?   662.762   22.616 0.000000 22.61646 
1 1 1   -2    7   14 o  100.214   6.0355  115.559   13.802   0.0000   0.0000  115.559   13.802  ?   ?   100.214   6.0355 0.000000 6.035541 
1 1 1   -2    7   15 o  811.193   19.227  7561.88  357.551   0.0000   0.0000  7561.88  357.551  ?   ?   811.193   19.227 0.000000 19.22711 
1 1 1   -2    7   16 o  389.072   10.445  1737.81   93.074   0.0000   0.0000  1737.81   93.074  ?   ?   389.072   10.445 0.000000 10.44457 
1 1 1   -2    7   17 o  1311.04   42.925 20041.58  1288.36   0.0000   0.0000 20041.58  1288.36  ?   ?   1311.04   42.925 0.000000 42.92459 
1 1 1   -2    7   18 o  441.810   16.435  2246.79  166.168   0.0000   0.0000  2246.79  166.168  ?   ?   441.810   16.435 0.000000 16.43502 
1 1 1   -2    7   19 o  299.613   8.8474  1030.88   60.702   0.0000   0.0000  1030.88   60.702  ?   ?   299.613   8.8474 0.000000 8.847421 
1 1 1   -2    7   20 o  999.000   23.608 11546.43  540.649   0.0000   0.0000 11546.43  540.649  ?   ?   999.000   23.608 0.000000 23.60755 
1 1 1   -2    7   21 o  366.670   10.148  1545.62   85.223   0.0000   0.0000  1545.62   85.223  ?   ?   366.670   10.148 0.000000 10.14849 
1 1 1   -2    7   22 o  265.495   8.1873  810.138   49.771   0.0000   0.0000  810.138   49.771  ?   ?   265.495   8.1873 0.000000 8.187340 
1 1 1   -2    7   23 o  365.379   13.723  1541.50  114.740   0.0000   0.0000  1541.50  114.740  ?   ?   365.379   13.723 0.000000 13.72287 
1 1 1   -2    7   24 o   64.238   8.1171   48.165   11.687   0.0000   0.0000   48.165   11.687  ?   ?    64.238   8.1171 0.000000 8.117117 
1 1 1   -2    7   25 o  357.315   9.9346  1470.76   81.298   0.0000   0.0000  1470.76   81.298  ?   ?   357.315   9.9346 0.000000 9.934612 
1 1 1   -2    7   26 o  109.055   6.3483  137.052   15.802   0.0000   0.0000  137.052   15.802  ?   ?   109.055   6.3483 0.000000 6.348333 
1 1 1   -2    7   27 o  140.438   10.624  228.813   33.950   0.0000   0.0000  228.813   33.950  ?   ?   140.438   10.624 0.000000 10.62402 
1 1 1   -2    7   28 o  198.126   7.3255  452.147   33.215   0.0000   0.0000  452.147   33.215  ?   ?   198.126   7.3255 0.000000 7.325516 
1 1 1   -2    7   29 o  180.797   7.1919  376.688   29.748   0.0000   0.0000  376.688   29.748  ?   ?   180.797   7.1919 0.000000 7.191850 
1 1 1   -2    7   30 o  302.374   9.2507  1056.21   64.048   0.0000   0.0000  1056.21   64.048  ?   ?   302.374   9.2507 0.000000 9.250686 
1 1 1   -2    7   31 o   82.581   6.7865   79.014   12.734   0.0000   0.0000   79.014   12.734  ?   ?    82.581   6.7865 0.000000 6.786544 
1 1 1   -2    7   32 o  179.276   11.607  375.017   47.446   0.0000   0.0000  375.017   47.446  ?   ?   179.276   11.607 0.000000 11.60698 
1 1 1   -2    7   33 o  257.056   13.313  774.982   78.184   0.0000   0.0000  774.982   78.184  ?   ?   257.056   13.313 0.000000 13.31285 
1 1 1   -2    7   34 o  114.376   7.4025  151.731   19.305   0.0000   0.0000  151.731   19.305  ?   ?   114.376   7.4025 0.000000 7.402465 
1 1 1   -2    7   35 o  273.392   8.7994  869.376   55.077   0.0000   0.0000  869.376   55.077  ?   ?   273.392   8.7994 0.000000 8.799395 
1 1 1   -2    7   36 o  119.106   7.3536  165.201   19.981   0.0000   0.0000  165.201   19.981  ?   ?   119.106   7.3536 0.000000 7.353580 
1 1 1   -2    7   37 o   24.938   10.205   2.8771   9.2751   0.0000   0.0000   2.8771   9.2751  ?   ?    24.938   10.205 0.000000 10.20540 
1 1 1   -2    7   38 o   96.415   8.8447  110.255   19.332   0.0000   0.0000  110.255   19.332  ?   ?    96.415   8.8447 0.000000 8.844666 
1 1 1   -2    7   39 o   48.416   9.0415   28.578   9.6664   0.0000   0.0000   28.578   9.6664  ?   ?    48.416   9.0415 0.000000 9.041537 
1 1 1   -2    7   40 o   79.963   7.5452   75.948   13.668   0.0000   0.0000   75.948   13.668  ?   ?    79.963   7.5452 0.000000 7.545210 
1 1 1   -2    7   41 f   43.912   9.5316   24.063   9.3192   0.0000   0.0000   24.063   9.3192  ?   ?    43.912   9.5316 0.000000 9.531572 
1 1 1   -2    7   42 o   25.827   9.5165   6.7534   7.4228   0.0000   0.0000   6.7534   7.4228  ?   ?    25.827   9.5165 0.000000 9.516487 
1 1 1   -2    7   43 o   89.357   7.7827   96.180   15.784   0.0000   0.0000   96.180   15.784  ?   ?    89.357   7.7827 0.000000 7.782674 
1 1 1   -2    7   44 o  115.990   7.6097  162.470   20.122   0.0000   0.0000  162.470   20.122  ?   ?   115.990   7.6097 0.000000 7.609699 
1 1 1   -2    8    1 o  225.281   7.0597  582.574   36.415  551.815   51.879  612.445   51.125  219.057   10.360  230.848   9.6822 -11.79042 14.18026 
1 1 1   -2    8    2 o  426.177   10.748  2085.60  104.927  2113.43  149.194  2058.37  147.596  428.629   15.208  422.997   15.246 5.631653 21.53378 
1 1 1   -2    8    3 o   78.712   8.1561   71.828   14.504   71.828   14.504   0.0000   0.0000   78.712   8.1561  ?   ?  0.000000 8.156126 
1 1 1   -2    8    4 o  940.948   21.602 10207.04  465.967 10688.43  660.701  9730.64  657.267  959.852   30.063  915.304   31.370 44.54791 43.45006 
1 1 1   -2    8    5 o  228.321   7.4362  598.614   38.870  599.956   56.299  597.391   53.731  228.349   10.785  227.896   10.311 0.4524536 14.92143 
1 1 1   -2    8    6 o  462.780   16.520  2467.60  174.976   0.0000   0.0000  2467.60  174.976  ?   ?   462.780   16.520 0.000000 16.51973 
1 1 1   -2    8    7 o  636.097   15.305  4653.00  223.176  4703.85  316.841  4602.92  314.410  638.156   21.689  631.249   21.759 6.907043 30.72290 
1 1 1   -2    8    8 o   94.974   6.2486  103.888   13.529   95.922   19.439  111.372   18.841   90.939   9.4625   98.166   8.4548 -7.226173 12.68949 
1 1 1   -2    8    9 o  728.985   17.291  6110.58  288.960  5802.92  408.709  6418.06  408.594  708.701   25.197  745.646   23.934 -36.94476 34.75242 
1 1 1   -2    8   10 o  164.510   6.9662  310.895   26.212  339.949   36.563  280.173   37.598  171.900   9.3132  155.910   10.582 15.98972 14.09671 
1 1 1   -2    8   11 o  805.189   18.869  7450.42  348.296  7372.14  491.266  7529.53  493.874  799.456   26.844  807.981   26.700 -8.524963 37.86121 
1 1 1   -2    8   12 o  961.078   22.280 10621.30  490.874   0.0000   0.0000 10621.30  490.874  ?   ?   961.078   22.280 0.000000 22.27983 
1 1 1   -2    8   13 o  1113.89   25.519 14280.39  651.624   0.0000   0.0000 14280.39  651.624  ?   ?   1113.89   25.519 0.000000 25.51862 
1 1 1   -2    8   14 o  181.701   9.3149  379.639   38.671   0.0000   0.0000  379.639   38.671  ?   ?   181.701   9.3149 0.000000 9.314925 
1 1 1   -2    8   15 o  408.874   10.588  1919.08   99.162   0.0000   0.0000  1919.08   99.162  ?   ?   408.874   10.588 0.000000 10.58818 
1 1 1   -2    8   16 o  405.274   10.572  1885.64   98.133   0.0000   0.0000  1885.64   98.133  ?   ?   405.274   10.572 0.000000 10.57154 
1 1 1   -2    8   17 o  303.086   8.6758  1054.56   60.218   0.0000   0.0000  1054.56   60.218  ?   ?   303.086   8.6758 0.000000 8.675797 
1 1 1   -2    8   18 o  783.565   26.411  7102.03  473.745   0.0000   0.0000  7102.03  473.745  ?   ?   783.565   26.411 0.000000 26.41138 
1 1 1   -2    8   19 o  445.467   16.618  2286.87  169.409   0.0000   0.0000  2286.87  169.409  ?   ?   445.467   16.618 0.000000 16.61817 
1 1 1   -2    8   20 o  357.930   14.380  1476.52  117.752   0.0000   0.0000  1476.52  117.752  ?   ?   357.930   14.380 0.000000 14.37986 
1 1 1   -2    8   21 o  908.479   21.335  9561.25  444.328   0.0000   0.0000  9561.25  444.328  ?   ?   908.479   21.335 0.000000 21.33483 
1 1 1   -2    8   22 o  398.550   14.623  1834.23  133.381   0.0000   0.0000  1834.23  133.381  ?   ?   398.550   14.623 0.000000 14.62338 
1 1 1   -2    8   23 o  421.441   10.946  2045.46  105.662   0.0000   0.0000  2045.46  105.662  ?   ?   421.441   10.946 0.000000 10.94588 
1 1 1   -2    8   24 o  353.080   13.396  1441.11  108.231   0.0000   0.0000  1441.11  108.231  ?   ?   353.080   13.396 0.000000 13.39571 
1 1 1   -2    8   25 o  121.571   8.3365  170.725   23.093   0.0000   0.0000  170.725   23.093  ?   ?   121.571   8.3365 0.000000 8.336545 
1 1 1   -2    8   26 o  259.659   8.3049  776.380   49.372   0.0000   0.0000  776.380   49.372  ?   ?   259.659   8.3049 0.000000 8.304925 
1 1 1   -2    8   27 o  281.108   11.556  914.544   74.310   0.0000   0.0000  914.544   74.310  ?   ?   281.108   11.556 0.000000 11.55583 
1 1 1   -2    8   28 o   34.931   7.5036   14.577   5.8294   0.0000   0.0000   14.577   5.8294  ?   ?    34.931   7.5036 0.000000 7.503620 
1 1 1   -2    8   29 o  192.882   7.2492  428.733   31.997   0.0000   0.0000  428.733   31.997  ?   ?   192.882   7.2492 0.000000 7.249162 
1 1 1   -2    8   30 o  263.748   8.5605  802.998   51.691   0.0000   0.0000  802.998   51.691  ?   ?   263.748   8.5605 0.000000 8.560548 
1 1 1   -2    8   31 o  200.889   7.4504  465.593   34.252   0.0000   0.0000  465.593   34.252  ?   ?   200.889   7.4504 0.000000 7.450385 
1 1 1   -2    8   32 o  243.509   8.3535  685.507   46.563   0.0000   0.0000  685.507   46.563  ?   ?   243.509   8.3535 0.000000 8.353476 
1 1 1   -2    8   33 o  377.983   16.035  1692.28  138.630   0.0000   0.0000  1692.28  138.630  ?   ?   377.983   16.035 0.000000 16.03514 
1 1 1   -2    8   34 o  206.264   12.575  500.955   59.178   0.0000   0.0000  500.955   59.178  ?   ?   206.264   12.575 0.000000 12.57495 
1 1 1   -2    8   35 o  141.712   12.432  238.575   39.978   0.0000   0.0000  238.575   39.978  ?   ?   141.712   12.432 0.000000 12.43178 
1 1 1   -2    8   36 o   78.889   7.8015   73.055   13.924   0.0000   0.0000   73.055   13.924  ?   ?    78.889   7.8015 0.000000 7.801530 
1 1 1   -2    8   37 o   75.066   7.4239   66.243   12.608   0.0000   0.0000   66.243   12.608  ?   ?    75.066   7.4239 0.000000 7.423936 
1 1 1   -2    8   38 o  155.499   7.4334  283.225   26.421   0.0000   0.0000  283.225   26.421  ?   ?   155.499   7.4334 0.000000 7.433377 
1 1 1   -2    8   39 o   63.204   9.4059   48.410   13.214   0.0000   0.0000   48.410   13.214  ?   ?    63.204   9.4059 0.000000 9.405891 
1 1 1   -2    8   40 o   46.706   10.488   27.334   10.954   0.0000   0.0000   27.334   10.954  ?   ?    46.706   10.488 0.000000 10.48811 
1 1 1   -2    8   41 o   76.776   7.8247   70.657   13.580   0.0000   0.0000   70.657   13.580  ?   ?    76.776   7.8247 0.000000 7.824718 
1 1 1   -2    8   42 o   26.197   9.8092   6.7122   7.9461   0.0000   0.0000   6.7122   7.9461  ?   ?    26.197   9.8092 0.000000 9.809244 
1 1 1   -2    8   43 o   84.246   8.0052   85.891   15.275   0.0000   0.0000   85.891   15.275  ?   ?    84.246   8.0052 0.000000 8.005182 
1 1 1   -2    9    1 o   72.963   5.2855   61.360   8.7809   56.528   12.532   66.021   12.307   69.746   7.9815   75.530   7.1946 -5.784157 10.74554 
1 1 1   -2    9    2 o  123.816   8.2678  176.651   23.333  176.651   23.333   0.0000   0.0000  123.816   8.2678  ?   ?  0.000000 8.267751 
1 1 1   -2    9    3 f  485.033   11.927  2701.76  132.621  2750.27  188.699  2654.42  186.429  488.610   16.872  479.996   16.969 8.613678 23.92928 
1 1 1   -2    9    4 o  245.191   7.5342  690.291   42.299  698.909   61.197  682.408   58.531  246.489   10.857  243.584   10.506 2.904785 15.10811 
1 1 1   -2    9    5 o  542.750   18.626  3397.43  231.410   0.0000   0.0000  3397.43  231.410  ?   ?   542.750   18.626 0.000000 18.62634 
1 1 1   -2    9    6 o  517.601   12.711  3077.74  150.830  3149.63  215.364  3008.53  211.306  522.718   17.999  510.849   18.072 11.86887 25.50627 
1 1 1   -2    9    7 o  706.780   16.720  5745.85  270.906  5812.25  385.631  5681.14  380.656  709.208   23.753  701.163   23.716 8.044556 33.56538 
1 1 1   -2    9    8 o  635.570   15.291  4641.73  222.795  4637.99  316.864  4645.40  313.325  634.124   21.830  634.679   21.566 -0.5543213 30.68607 
1 1 1   -2    9    9 o   44.313   6.2387   22.959   6.1625   24.822   8.9873   21.305   8.4661   45.740   8.8914   42.296   9.0077 3.443554 12.65683 
1 1 1   -2    9   10 o  736.391   17.446  6229.67  294.512  5932.10  416.841  6526.28  416.166  717.243   25.392  752.559   24.154 -35.31592 35.04500 
1 1 1   -2    9   11 o  142.645   6.6905  233.811   21.817  223.137   30.631  244.802   31.084  139.148   9.6624  145.801   9.3490 -6.652924 13.44496 
1 1 1   -2    9   12 o  939.983   31.057 10200.38  668.309   0.0000   0.0000 10200.38  668.309  ?   ?   939.983   31.057 0.000000 31.05666 
1 1 1   -2    9   13 o  266.114   11.988  814.123   72.947   0.0000   0.0000  814.123   72.947  ?   ?   266.114   11.988 0.000000 11.98830 
1 1 1   -2    9   14 o  486.813   12.308  2721.04  137.250   0.0000   0.0000  2721.04  137.250  ?   ?   486.813   12.308 0.000000 12.30834 
1 1 1   -2    9   15 o  225.094   7.6364  581.690   39.348   0.0000   0.0000  581.690   39.348  ?   ?   225.094   7.6364 0.000000 7.636447 
1 1 1   -2    9   16 o  523.241   18.695  3151.92  223.893   0.0000   0.0000  3151.92  223.893  ?   ?   523.241   18.695 0.000000 18.69550 
1 1 1   -2    9   17 o  705.467   16.829  5721.59  272.168   0.0000   0.0000  5721.59  272.168  ?   ?   705.467   16.829 0.000000 16.82911 
1 1 1   -2    9   18 o  746.174   18.017  6408.81  308.190   0.0000   0.0000  6408.81  308.190  ?   ?   746.174   18.017 0.000000 18.01687 
1 1 1   -2    9   19 o  153.198   6.7701  269.745   23.718   0.0000   0.0000  269.745   23.718  ?   ?   153.198   6.7701 0.000000 6.770059 
1 1 1   -2    9   20 o  791.805   26.882  7303.27  487.246   0.0000   0.0000  7303.27  487.246  ?   ?   791.805   26.882 0.000000 26.88195 
1 1 1   -2    9   21 o  283.361   12.703  925.995   82.305   0.0000   0.0000  925.995   82.305  ?   ?   283.361   12.703 0.000000 12.70266 
1 1 1   -2    9   22 o  282.348   8.4506  916.599   54.636   0.0000   0.0000  916.599   54.636  ?   ?   282.348   8.4506 0.000000 8.450560 
1 1 1   -2    9   23 o  115.537   6.3605  153.693   16.781   0.0000   0.0000  153.693   16.781  ?   ?   115.537   6.3605 0.000000 6.360464 
1 1 1   -2    9   24 o  567.218   13.940  3717.59  181.266   0.0000   0.0000  3717.59  181.266  ?   ?   567.218   13.940 0.000000 13.94011 
1 1 1   -2    9   25 o  105.967   6.2871  129.402   15.204   0.0000   0.0000  129.402   15.204  ?   ?   105.967   6.2871 0.000000 6.287103 
1 1 1   -2    9   27 o  147.712   8.7335  252.169   29.442   0.0000   0.0000  252.169   29.442  ?   ?   147.712   8.7335 0.000000 8.733547 
1 1 1   -2    9   28 o  333.474   9.4673  1283.76   72.302   0.0000   0.0000  1283.76   72.302  ?   ?   333.474   9.4673 0.000000 9.467310 
1 1 1   -2    9   29 o   80.145   6.4936   74.345   11.828   0.0000   0.0000   74.345   11.828  ?   ?    80.145   6.4936 0.000000 6.493598 
1 1 1   -2    9   30 o  129.728   6.6797  194.146   19.798   0.0000   0.0000  194.146   19.798  ?   ?   129.728   6.6797 0.000000 6.679704 
1 1 1   -2    9   31 o  216.996   7.7878  543.585   38.678   0.0000   0.0000  543.585   38.678  ?   ?   216.996   7.7878 0.000000 7.787762 
1 1 1   -2    9   32 o  352.624   10.127  1442.39   81.776   0.0000   0.0000  1442.39   81.776  ?   ?   352.624   10.127 0.000000 10.12661 
1 1 1   -2    9   33 o  197.100   7.7509  449.485   34.954   0.0000   0.0000  449.485   34.954  ?   ?   197.100   7.7509 0.000000 7.750930 
1 1 1   -2    9   34 o  151.939   7.2431  267.436   25.156   0.0000   0.0000  267.436   25.156  ?   ?   151.939   7.2431 0.000000 7.243111 
1 1 1   -2    9   35 o  110.013   12.683  144.943   31.403   0.0000   0.0000  144.943   31.403  ?   ?   110.013   12.683 0.000000 12.68343 
1 1 1   -2    9   36 o   32.208   13.219   5.0322   15.619   0.0000   0.0000   5.0322   15.619  ?   ?    32.208   13.219 0.000000 13.21879 
1 1 1   -2    9   37 o   42.470   9.1700   21.988   8.6662   0.0000   0.0000   21.988   8.6662  ?   ?    42.470   9.1700 0.000000 9.169972 
1 1 1   -2    9   38 o  133.334   9.0725  210.936   27.566   0.0000   0.0000  210.936   27.566  ?   ?   133.334   9.0725 0.000000 9.072482 
1 1 1   -2    9   39 o  133.086   13.687  221.595   41.162   0.0000   0.0000  221.595   41.162  ?   ?   133.086   13.687 0.000000 13.68667 
1 1 1   -2    9   40 o   63.877   9.5111   49.895   13.504   0.0000   0.0000   49.895   13.504  ?   ?    63.877   9.5111 0.000000 9.511126 
1 1 1   -2    9   41 o   62.572   9.4943   48.211   13.192   0.0000   0.0000   48.211   13.192  ?   ?    62.572   9.4943 0.000000 9.494254 
1 1 1   -2    9   42 o  137.966   9.4716  232.101   29.775   0.0000   0.0000  232.101   29.775  ?   ?   137.966   9.4716 0.000000 9.471571 
1 1 1   -2   10    2 o  362.810   13.395  1514.69  111.220   0.0000   0.0000  1514.69  111.220  ?   ?   362.810   13.395 0.000000 13.39523 
1 1 1   -2   10    3 o  534.357   12.873  3280.89  157.692  3502.81  223.957  3062.69  222.075  551.248   17.745  515.229   18.833 36.01880 25.87661 
1 1 1   -2   10    4 o  502.435   17.372  2909.39  199.792   0.0000   0.0000  2909.39  199.792  ?   ?   502.435   17.372 0.000000 17.37214 
1 1 1   -2   10    5 o  533.055   12.827  3264.24  156.742  3562.75  223.726  2976.48  219.664  556.078   17.572  508.009   18.895 48.06915 25.80315 
1 1 1   -2   10    6 o  1029.33   23.459 12225.74  553.563 12883.37  785.309 11576.25  780.427  1052.93   32.573  997.348   34.184 55.58643 47.21867 
1 1 1   -2   10    7 o  381.686   10.035  1672.77   87.727  1740.95  126.351  1609.31  121.899  389.060   14.190  374.037   14.242 15.02283 20.10493 
1 1 1   -2   10    8 o  589.606   14.138  3991.67  191.093  4227.01  273.007  3765.61  267.568  605.925   19.680  571.761   20.447 34.16431 28.37912 
1 1 1   -2   10    9 o  363.864   9.8864  1519.79   82.390  1541.92  118.812  1499.29  114.349  366.224   14.179  361.145   13.837 5.079468 19.81187 
1 1 1   -2   10   10 o  658.236   15.764  4974.47  237.875  4980.70  338.076  4968.37  334.761  657.713   22.455  656.923   22.261 0.7900391 31.61959 
1 1 1   -2   10   11 o  831.900   19.448  7951.52  370.883  7930.99  525.309  7971.92  523.709  829.357   27.668  831.524   27.512 -2.167358 39.01819 
1 1 1   -2   10   12 o  389.389   10.459  1740.43   93.280  1765.20  131.927  1715.67  131.910  391.881   14.711  386.320   14.923 5.560425 20.95500 
1 1 1   -2   10   13 o  531.084   18.817  3244.86  228.728   0.0000   0.0000  3244.86  228.728  ?   ?   531.084   18.817 0.000000 18.81675 
1 1 1   -2   10   14 o  539.829   13.261  3344.70  164.105   0.0000   0.0000  3344.70  164.105  ?   ?   539.829   13.261 0.000000 13.26069 
1 1 1   -2   10   15 o  145.397   9.8593  243.626   32.668   0.0000   0.0000  243.626   32.668  ?   ?   145.397   9.8593 0.000000 9.859337 
1 1 1   -2   10   16 o  775.810   26.156  6953.46  464.528   0.0000   0.0000  6953.46  464.528  ?   ?   775.810   26.156 0.000000 26.15645 
1 1 1   -2   10   17 o  707.905   16.700  5763.14  271.013   0.0000   0.0000  5763.14  271.013  ?   ?   707.905   16.700 0.000000 16.69997 
1 1 1   -2   10   18 o  568.435   13.964  3714.49  181.969   0.0000   0.0000  3714.49  181.969  ?   ?   568.435   13.964 0.000000 13.96428 
1 1 1   -2   10   19 o  521.731   18.119  3143.26  216.381   0.0000   0.0000  3143.26  216.381  ?   ?   521.731   18.119 0.000000 18.11892 
1 1 1   -2   10   20 o  244.733   7.8987  688.239   44.256   0.0000   0.0000  688.239   44.256  ?   ?   244.733   7.8987 0.000000 7.898671 
1 1 1   -2   10   21 o  265.754   12.324  814.733   74.875   0.0000   0.0000  814.733   74.875  ?   ?   265.754   12.324 0.000000 12.32370 
1 1 1   -2   10   22 o   90.057   9.9145   94.384   20.130   0.0000   0.0000   94.384   20.130  ?   ?    90.057   9.9145 0.000000 9.914469 
1 1 1   -2   10   23 o  504.654   18.541  2961.92  214.131   0.0000   0.0000  2961.92  214.131  ?   ?   504.654   18.541 0.000000 18.54066 
1 1 1   -2   10   24 o  228.343   7.5149  599.777   39.284   0.0000   0.0000  599.777   39.284  ?   ?   228.343   7.5149 0.000000 7.514938 
1 1 1   -2   10   26 o  171.531   6.9837  338.769   27.404   0.0000   0.0000  338.769   27.404  ?   ?   171.531   6.9837 0.000000 6.983687 
1 1 1   -2   10   27 o  125.129   8.3856  181.097   23.915   0.0000   0.0000  181.097   23.915  ?   ?   125.129   8.3856 0.000000 8.385623 
1 1 1   -2   10   28 o  195.222   9.6051  440.842   42.854   0.0000   0.0000  440.842   42.854  ?   ?   195.222   9.6051 0.000000 9.605089 
1 1 1   -2   10   29 o  128.562   6.6082  190.605   19.410   0.0000   0.0000  190.605   19.410  ?   ?   128.562   6.6082 0.000000 6.608195 
1 1 1   -2   10   30 o   74.056   6.8401   63.654   11.481   0.0000   0.0000   63.654   11.481  ?   ?    74.056   6.8401 0.000000 6.840101 
1 1 1   -2   10   31 o  123.687   6.9188  176.755   19.540   0.0000   0.0000  176.755   19.540  ?   ?   123.687   6.9188 0.000000 6.918757 
1 1 1   -2   10   32 o  243.949   8.3766  688.405   46.776   0.0000   0.0000  688.405   46.776  ?   ?   243.949   8.3766 0.000000 8.376600 
1 1 1   -2   10   33 o   69.928   7.5809   57.143   11.959   0.0000   0.0000   57.143   11.959  ?   ?    69.928   7.5809 0.000000 7.580882 
1 1 1   -2   10   34 o  137.779   7.2232  220.147   22.735   0.0000   0.0000  220.147   22.735  ?   ?   137.779   7.2232 0.000000 7.223168 
1 1 1   -2   10   35 o  124.448   8.9430  181.525   25.343   0.0000   0.0000  181.525   25.343  ?   ?   124.448   8.9430 0.000000 8.943043 
1 1 1   -2   10   36 o   15.165   6.9478  -3.7665   5.4518   0.0000   0.0000  -3.7665   5.4518  ?   ?    15.165   6.9478 0.000000 6.947758 
1 1 1   -2   10   37 o   77.111   14.168   74.519   24.123   0.0000   0.0000   74.519   24.123  ?   ?    77.111   14.168 0.000000 14.16843 
1 1 1   -2   10   38 o  125.863   12.860  194.932   36.584   0.0000   0.0000  194.932   36.584  ?   ?   125.863   12.860 0.000000 12.85981 
1 1 1   -2   10   39 o   83.938   7.3314   83.368   13.966   0.0000   0.0000   83.368   13.966  ?   ?    83.938   7.3314 0.000000 7.331422 
1 1 1   -2   10   40 o   93.502   7.3622  103.779   15.654   0.0000   0.0000  103.779   15.654  ?   ?    93.502   7.3622 0.000000 7.362222 
1 1 1   -2   10   41 o   60.758   8.1535   44.735   11.070   0.0000   0.0000   44.735   11.070  ?   ?    60.758   8.1535 0.000000 8.153491 
1 1 1   -2   10   42 o   60.587   16.382   51.620   23.294   0.0000   0.0000   51.620   23.294  ?   ?    60.587   16.382 0.000000 16.38160 
1 1 1   -2   11    1 o  168.409   6.1978  325.711   23.887  324.545   33.803  326.874   33.759  167.943   8.8109  168.549   8.7672 -0.6062164 12.42963 
1 1 1   -2   11    2 o  639.351   21.466  4721.43  314.176   0.0000   0.0000  4721.43  314.176  ?   ?   639.351   21.466 0.000000 21.46600 
1 1 1   -2   11    3 o  935.768   30.715 10178.40  658.007   0.0000   0.0000 10178.40  658.007  ?   ?   935.768   30.715 0.000000 30.71511 
1 1 1   -2   11    4 o  411.753   10.446  1947.24   98.525  2056.76  140.525  1841.36  138.175  422.789   14.520  399.947   15.098 22.84216 20.94703 
1 1 1   -2   11    5 o  668.274   15.725  5133.40  240.899  5280.77  342.609  4989.30  338.789  676.510   22.121  657.478   22.511 19.03229 31.56077 
1 1 1   -2   11    6 o  645.992   15.192  4794.14  224.980  5080.52  320.491  4515.90  315.897  663.979   21.082  625.797   22.054 38.18207 30.50972 
1 1 1   -2   11    7 o  483.962   11.913  2687.90  132.167  2843.56  189.521  2540.52  184.407  497.218   16.650  469.895   17.148 27.32306 23.90147 
1 1 1   -2   11    8 o  313.987   8.8600  1131.58   63.710  1127.14   92.845  1135.54   87.585  313.124   12.962  314.345   12.177 -1.221130 17.78496 
1 1 1   -2   11    9 o  723.253   17.004  6007.31  281.930  6086.79  401.859  5930.29  395.631  726.919   24.149  717.512   24.087 9.406921 34.10758 
1 1 1   -2   11   10 o  202.686   7.3265  471.660   33.986  375.932   50.305  552.043   46.097  180.603   12.222  219.207   9.1936 -38.60385 15.29403 
1 1 1   -2   11   11 o  626.255   15.039  4502.00  215.904  4574.37  307.580  4431.71  303.136  630.447   21.313  620.524   21.342 9.923462 30.16107 
1 1 1   -2   11   12 o  374.849   10.156  1612.90   87.188  1581.52  124.387  1643.21  122.246  370.891   14.658  378.107   14.128 -7.215790 20.35865 
1 1 1   -2   11   13 o  287.449   8.6227  948.462   56.756  941.071   80.374  955.813   80.157  286.112   12.283  288.357   12.153 -2.245239 17.27896 
1 1 1   -2   11   14 o  647.013   22.128  4823.31  327.732   0.0000   0.0000  4823.31  327.732  ?   ?   647.013   22.128 0.000000 22.12819 
1 1 1   -2   11   15 f  861.219   28.350  8575.53  558.951   0.0000   0.0000  8575.53  558.951  ?   ?   861.219   28.350 0.000000 28.34999 
1 1 1   -2   11   17 o  293.304   11.799  989.549   79.173   0.0000   0.0000  989.549   79.173  ?   ?   293.304   11.799 0.000000 11.79909 
1 1 1   -2   11   18 o  479.458   16.875  2651.28  185.188   0.0000   0.0000  2651.28  185.188  ?   ?   479.458   16.875 0.000000 16.87484 
1 1 1   -2   11   19 o  466.907   17.315  2518.40  185.009   0.0000   0.0000  2518.40  185.009  ?   ?   466.907   17.315 0.000000 17.31476 
1 1 1   -2   11   20 o  210.755   7.4228  510.494   35.807   0.0000   0.0000  510.494   35.807  ?   ?   210.755   7.4228 0.000000 7.422806 
1 1 1   -2   11   21 o   69.351   6.0681   55.612   9.5501   0.0000   0.0000   55.612   9.5501  ?   ?    69.351   6.0681 0.000000 6.068108 
1 1 1   -2   11   22 o  429.754   11.313  2128.22  111.356   0.0000   0.0000  2128.22  111.356  ?   ?   429.754   11.313 0.000000 11.31284 
1 1 1   -2   11   23 o  233.659   11.823  630.987   63.126   0.0000   0.0000  630.987   63.126  ?   ?   233.659   11.823 0.000000 11.82332 
1 1 1   -2   11   25 o  250.877   7.8230  724.525   44.937   0.0000   0.0000  724.525   44.937  ?   ?   250.877   7.8230 0.000000 7.823005 
1 1 1   -2   11   26 f  443.772   11.614  2277.73  118.046   0.0000   0.0000  2277.73  118.046  ?   ?   443.772   11.614 0.000000 11.61352 
1 1 1   -2   11   27 o  200.732   11.522  467.586   52.798   0.0000   0.0000  467.586   52.798  ?   ?   200.732   11.522 0.000000 11.52210 
1 1 1   -2   11   28 o  171.141   7.0530  337.555   27.612   0.0000   0.0000  337.555   27.612  ?   ?   171.141   7.0530 0.000000 7.053041 
1 1 1   -2   11   29 o  138.045   8.5915  220.603   27.054   0.0000   0.0000  220.603   27.054  ?   ?   138.045   8.5915 0.000000 8.591464 
1 1 1   -2   11   30 o   95.798   8.5091  106.719   18.493   0.0000   0.0000  106.719   18.493  ?   ?    95.798   8.5091 0.000000 8.509094 
1 1 1   -2   11   31 o  185.110   7.4247  395.672   31.443   0.0000   0.0000  395.672   31.443  ?   ?   185.110   7.4247 0.000000 7.424731 
1 1 1   -2   11   32 o  248.255   8.2648  713.196   46.970   0.0000   0.0000  713.196   46.970  ?   ?   248.255   8.2648 0.000000 8.264791 
1 1 1   -2   11   33 o  149.636   7.2416  259.267   24.767   0.0000   0.0000  259.267   24.767  ?   ?   149.636   7.2416 0.000000 7.241611 
1 1 1   -2   11   34 o   69.238   7.5619   56.180   11.808   0.0000   0.0000   56.180   11.808  ?   ?    69.238   7.5619 0.000000 7.561913 
1 1 1   -2   11   35 o  135.458   7.2431  213.541   22.410   0.0000   0.0000  213.541   22.410  ?   ?   135.458   7.2431 0.000000 7.243118 
1 1 1   -2   11   36 o  137.879   7.2663  221.824   22.886   0.0000   0.0000  221.824   22.886  ?   ?   137.879   7.2663 0.000000 7.266301 
1 1 1   -2   11   37 f  118.697   7.3072  165.082   19.787   0.0000   0.0000  165.082   19.787  ?   ?   118.697   7.3072 0.000000 7.307187 
1 1 1   -2   11   38 o  122.987   12.887  186.799   35.794   0.0000   0.0000  186.799   35.794  ?   ?   122.987   12.887 0.000000 12.88671 
1 1 1   -2   11   39 o   48.735   15.072   30.773   18.547   0.0000   0.0000   30.773   18.547  ?   ?    48.735   15.072 0.000000 15.07210 
1 1 1   -2   11   40 o   60.712   15.068   49.359   20.872   0.0000   0.0000   49.359   20.872  ?   ?    60.712   15.068 0.000000 15.06756 
1 1 1   -2   11   41 o   76.049   14.946   77.285   25.128   0.0000   0.0000   77.285   25.128  ?   ?    76.049   14.946 0.000000 14.94633 
1 1 1   -2   12    1 o  834.919   19.315  8029.50  369.687  7961.42  522.726  8097.63  522.906  828.834   27.549  835.977   27.322 -7.142517 38.80031 
1 1 1   -2   12    2 o  205.117   9.5406  483.835   44.739   0.0000   0.0000  483.835   44.739  ?   ?   205.117   9.5406 0.000000 9.540618 
1 1 1   -2   12    3 o  312.519   12.092  1123.05   86.471   0.0000   0.0000  1123.05   86.471  ?   ?   312.519   12.092 0.000000 12.09249 
1 1 1   -2   12    4 o  290.416   11.519  969.576   76.540   0.0000   0.0000  969.576   76.540  ?   ?   290.416   11.519 0.000000 11.51944 
1 1 1   -2   12    5 o  119.691   5.7907  164.642   15.842  171.939   23.208  158.274   21.678  122.154   8.3374  117.193   8.1191 4.960899 11.63754 
1 1 1   -2   12    6 o  394.612   10.285  1787.59   92.959  1697.75  133.451  1872.28  129.563  384.209   15.181  403.600   14.025 -19.39096 20.66797 
1 1 1   -2   12    7 o  178.257   6.6107  364.831   26.968  353.749   39.895  374.155   36.594  175.332   9.9666  180.404   8.8757 -5.071671 13.34588 
1 1 1   -2   12    8 o  1137.05   25.840 14884.27  673.548 15270.26  955.565 14503.12  949.547  1148.69   36.333  1119.22   37.060 29.47119 51.89902 
1 1 1   -2   12    9 o  874.917   19.681  8795.79  394.743  9869.32  562.068  7750.92  554.511  925.468   26.520  819.516   29.564 105.9515 39.71597 
1 1 1   -2   12   10 o  1007.81   23.056 11682.18  532.664 11943.72  757.037 11425.75  749.617  1016.79   32.520  994.372   32.930 22.41351 46.28085 
1 1 1   -2   12   11 o  604.144   20.948  4201.18  289.689  4201.18  289.689   0.0000   0.0000  604.144   20.948  ?   ?  0.000000 20.94837 
1 1 1   -2   12   12 o  681.629   16.216  5335.92  253.384  5308.23  361.354  5362.70  355.397  678.769   23.257  682.322   22.753 -3.552734 32.53577 
1 1 1   -2   12   13 o  626.707   21.567  4524.22  309.397  4524.22  309.397   0.0000   0.0000  626.707   21.567  ?   ?  0.000000 21.56747 
1 1 1   -2   12   14 o  357.777   13.823  1471.99  113.164   0.0000   0.0000  1471.99  113.164  ?   ?   357.777   13.823 0.000000 13.82337 
1 1 1   -2   12   16 o  145.040   9.6122  242.472   31.780   0.0000   0.0000  242.472   31.780  ?   ?   145.040   9.6122 0.000000 9.612196 
1 1 1   -2   12   17 o  133.304   9.6136  205.046   29.181   0.0000   0.0000  205.046   29.181  ?   ?   133.304   9.6136 0.000000 9.613632 
1 1 1   -2   12   18 o  381.988   10.141  1677.18   88.724   0.0000   0.0000  1677.18   88.724  ?   ?   381.988   10.141 0.000000 10.14094 
1 1 1   -2   12   19 o  534.411   13.395  3290.06  163.974   0.0000   0.0000  3290.06  163.974  ?   ?   534.411   13.395 0.000000 13.39503 
1 1 1   -2   12   20 o  412.181   10.911  1955.50  103.007   0.0000   0.0000  1955.50  103.007  ?   ?   412.181   10.911 0.000000 10.91097 
1 1 1   -2   12   21 o  273.951   12.532  866.616   78.496   0.0000   0.0000  866.616   78.496  ?   ?   273.951   12.532 0.000000 12.53223 
1 1 1   -2   12   22 o  141.649   6.4858  230.843   21.005   0.0000   0.0000  230.843   21.005  ?   ?   141.649   6.4858 0.000000 6.485752 
1 1 1   -2   12   24 o   75.290   6.0739   65.517   10.394   0.0000   0.0000   65.517   10.394  ?   ?    75.290   6.0739 0.000000 6.073857 
1 1 1   -2   12   25 o   18.857   7.7675   1.1842   5.4182   0.0000   0.0000   1.1842   5.4182  ?   ?    18.857   7.7675 0.000000 7.767459 
1 1 1   -2   12   26 o  477.015   18.054  2667.35  197.068   0.0000   0.0000  2667.35  197.068  ?   ?   477.015   18.054 0.000000 18.05387 
1 1 1   -2   12   27 o  222.585   7.6980  570.992   39.221   0.0000   0.0000  570.992   39.221  ?   ?   222.585   7.6980 0.000000 7.697961 
1 1 1   -2   12   28 o  185.355   7.1631  395.970   30.380   0.0000   0.0000  395.970   30.380  ?   ?   185.355   7.1631 0.000000 7.163150 
1 1 1   -2   12   29 o  204.509   7.5992  482.457   35.565   0.0000   0.0000  482.457   35.565  ?   ?   204.509   7.5992 0.000000 7.599169 
1 1 1   -2   12   30 o   71.786   12.272   61.555   19.471   0.0000   0.0000   61.555   19.471  ?   ?    71.786   12.272 0.000000 12.27240 
1 1 1   -2   12   31 o   61.207   9.0839   44.248   12.360   0.0000   0.0000   44.248   12.360  ?   ?    61.207   9.0839 0.000000 9.083946 
1 1 1   -2   12   32 o  184.968   9.6135  398.044   40.624   0.0000   0.0000  398.044   40.624  ?   ?   184.968   9.6135 0.000000 9.613540 
1 1 1   -2   12   33 o  119.794   6.9724  166.354   19.065   0.0000   0.0000  166.354   19.065  ?   ?   119.794   6.9724 0.000000 6.972416 
1 1 1   -2   12   34 o  117.028   6.9782  159.116   18.636   0.0000   0.0000  159.116   18.636  ?   ?   117.028   6.9782 0.000000 6.978158 
1 1 1   -2   12   35 o   54.614   7.8769   35.410   9.5773   0.0000   0.0000   35.410   9.5773  ?   ?    54.614   7.8769 0.000000 7.876921 
1 1 1   -2   12   36 o  158.428   7.4462  293.278   26.968   0.0000   0.0000  293.278   26.968  ?   ?   158.428   7.4462 0.000000 7.446221 
1 1 1   -2   12   37 o   62.331   9.6352   47.019   13.324   0.0000   0.0000   47.019   13.324  ?   ?    62.331   9.6352 0.000000 9.635201 
1 1 1   -2   12   38 o   71.962   7.6592   61.512   12.441   0.0000   0.0000   61.512   12.441  ?   ?    71.962   7.6592 0.000000 7.659214 
1 1 1   -2   12   39 o   33.382   12.697   10.850   13.433   0.0000   0.0000   10.850   13.433  ?   ?    33.382   12.697 0.000000 12.69744 
1 1 1   -2   12   40 o   76.580   9.9619   72.122   17.074   0.0000   0.0000   72.122   17.074  ?   ?    76.580   9.9619 0.000000 9.961886 
1 1 1   -2   13    1 o  269.885   11.061  837.370   68.290   0.0000   0.0000  837.370   68.290  ?   ?   269.885   11.061 0.000000 11.06116 
1 1 1   -2   13    2 o  724.328   16.909  6030.65  280.776  6054.62  397.069  6006.68  397.085  724.354   23.945  721.458   24.043 2.895996 33.93232 
1 1 1   -2   13    3 o  202.647   6.7378  471.420   31.258  475.982   44.407  466.940   44.005  203.473   9.5469  201.526   9.5524 1.946625 13.50519 
1 1 1   -2   13    4 o  636.666   21.349  4668.58  311.154   0.0000   0.0000  4668.58  311.154  ?   ?   636.666   21.349 0.000000 21.34907 
1 1 1   -2   13    5 o  195.388   9.3460  438.870   41.741   0.0000   0.0000  438.870   41.741  ?   ?   195.388   9.3460 0.000000 9.345953 
1 1 1   -2   13    6 o  615.682   14.649  4351.27  206.763  4405.70  294.239  4298.18  290.608  618.718   20.774  611.113   20.774 7.605103 29.37898 
1 1 1   -2   13    7 o  1224.87   27.661 17281.84  776.695 18146.17  1100.84 16425.10  1096.00  1251.70   38.410  1190.20   40.227 61.49438 55.61911 
1 1 1   -2   13    8 o  483.347   11.859  2680.27  131.400  2876.71  188.570  2494.86  183.203  500.267   16.465  465.783   17.187 34.48419 23.80091 
1 1 1   -2   13    9 f  1093.90   24.777 13771.58  621.331 14406.97  882.008 13145.64  875.417  1116.22   34.510  1065.81   35.880 50.40845 49.78284 
1 1 1   -2   13   10 o  467.859   11.716  2512.95  125.561  2578.14  181.349  2452.93  174.018  473.508   16.733  461.876   16.461 11.63165 23.47265 
1 1 1   -2   13   11 o  220.110   9.8957  556.853   49.805   0.0000   0.0000  556.853   49.805  ?   ?   220.110   9.8957 0.000000 9.895713 
1 1 1   -2   13   12 o  1010.10   23.087 11745.66  534.592 12074.29  760.331 11424.37  751.794  1021.46   32.511  993.404   33.058 28.06000 46.36623 
1 1 1   -2   13   13 o  470.446   11.789  2541.65  127.037  2637.12  183.222  2453.26  176.293  478.752   16.720  461.744   16.682 17.00790 23.61882 
1 1 1   -2   13   14 o  285.337   12.339  936.464   80.520  936.464   80.520   0.0000   0.0000  285.337   12.339  ?   ?  0.000000 12.33879 
1 1 1   -2   13   20 o  171.452   10.386  339.347   40.630   0.0000   0.0000  339.347   40.630  ?   ?   171.452   10.386 0.000000 10.38590 
1 1 1   -2   13   23 o  517.337   18.937  3124.00  224.208   0.0000   0.0000  3124.00  224.208  ?   ?   517.337   18.937 0.000000 18.93700 
1 1 1   -2   13   24 o  169.500   6.9190  330.727   26.829   0.0000   0.0000  330.727   26.829  ?   ?   169.500   6.9190 0.000000 6.919034 
1 1 1   -2   13   25 o  255.364   8.1623  751.330   47.722   0.0000   0.0000  751.330   47.722  ?   ?   255.364   8.1623 0.000000 8.162333 
1 1 1   -2   13   26 o  305.333   8.9891  1075.48   62.852   0.0000   0.0000  1075.48   62.852  ?   ?   305.333   8.9891 0.000000 8.989106 
1 1 1   -2   13   27 o  187.531   11.245  408.364   48.121   0.0000   0.0000  408.364   48.121  ?   ?   187.531   11.245 0.000000 11.24502 
1 1 1   -2   13   28 o  152.370   11.002  270.118   38.172   0.0000   0.0000  270.118   38.172  ?   ?   152.370   11.002 0.000000 11.00235 
1 1 1   -2   13   29 o  201.255   11.782  471.751   54.119   0.0000   0.0000  471.751   54.119  ?   ?   201.255   11.782 0.000000 11.78169 
1 1 1   -2   13   30 o  268.389   8.6072  832.843   52.889   0.0000   0.0000  832.843   52.889  ?   ?   268.389   8.6072 0.000000 8.607246 
1 1 1   -2   13   31 o  212.803   10.178  526.745   49.509   0.0000   0.0000  526.745   49.509  ?   ?   212.803   10.178 0.000000 10.17814 
1 1 1   -2   13   32 o   66.611   7.2431   51.836   10.883   0.0000   0.0000   51.836   10.883  ?   ?    66.611   7.2431 0.000000 7.243129 
1 1 1   -2   13   33 o   54.575   9.5638   35.673   11.529   0.0000   0.0000   35.673   11.529  ?   ?    54.575   9.5638 0.000000 9.563789 
1 1 1   -2   13   34 f   58.723   9.4935   41.301   12.344   0.0000   0.0000   41.301   12.344  ?   ?    58.723   9.4935 0.000000 9.493497 
1 1 1   -2   13   35 o  168.422   9.6230  334.469   37.000   0.0000   0.0000  334.469   37.000  ?   ?   168.422   9.6230 0.000000 9.622984 
1 1 1   -2   13   36 o  139.314   7.2395  226.920   23.042   0.0000   0.0000  226.920   23.042  ?   ?   139.314   7.2395 0.000000 7.239534 
1 1 1   -2   13   37 o   51.870   8.0192   32.297   9.2284   0.0000   0.0000   32.297   9.2284  ?   ?    51.870   8.0192 0.000000 8.019219 
1 1 1   -2   13   38 o   90.241   7.0960   96.084   14.562   0.0000   0.0000   96.084   14.562  ?   ?    90.241   7.0960 0.000000 7.095984 
1 1 1   -2   13   39 o   29.500   8.8660   10.550   6.4786   0.0000   0.0000   10.550   6.4786  ?   ?    29.500   8.8660 0.000000 8.865999 
1 1 1   -2   14    1 o  1084.38   24.712 13547.00  614.321 12462.40  868.454 14633.23  869.109  1036.31   36.613  1124.06   33.766 -87.74939 49.80636 
1 1 1   -2   14    2 o  544.867   13.118  3407.50  163.850  3466.04  231.580  3348.82  231.860  548.859   18.431  539.450   18.778 9.409729 26.31177 
1 1 1   -2   14    3 o  572.257   13.700  3758.81  179.726  3646.52  254.274  3870.92  254.068  562.885   19.736  580.035   19.133 -17.15070 27.48799 
1 1 1   -2   14    4 f  270.983   7.8596  842.757   48.773  856.532   69.333  829.261   68.625  273.020   11.101  268.627   11.168 4.392853 15.74652 
1 1 1   -2   14    5 o  273.976   11.159  862.518   69.942   0.0000   0.0000  862.518   69.942  ?   ?   273.976   11.159 0.000000 11.15937 
1 1 1   -2   14    6 o  1138.74   36.936 15010.41  962.945   0.0000   0.0000 15010.41  962.945  ?   ?   1138.74   36.936 0.000000 36.93623 
1 1 1   -2   14    7 o  565.276   13.469  3666.96  174.542  4027.86  248.837  3317.42  244.889  591.857   18.362  536.915   19.931 54.94165 27.09976 
1 1 1   -2   14    8 o  939.399   21.443 10146.51  461.770 10675.04  655.585  9626.11  650.526  961.721   29.772  912.907   31.130 48.81470 43.07452 
1 1 1   -2   14    9 o  398.523   10.290  1823.02   93.929  1923.71  135.486  1729.84  130.335  409.112   14.469  387.906   14.683 21.20563 20.61426 
1 1 1   -2   14   10 f  656.395   15.569  4947.66  234.272  5021.50  334.946  4876.93  327.792  660.285   22.160  650.721   22.005 9.563232 31.22948 
1 1 1   -2   14   11 o  731.548   17.088  6149.00  286.566  6347.11  409.204  5958.34  401.439  741.971   24.090  718.809   24.397 23.16144 34.28592 
1 1 1   -2   14   12 o  371.519   14.616  1587.67  124.240  1587.67  124.240   0.0000   0.0000  371.519   14.616  ?   ?  0.000000 14.61605 
1 1 1   -2   14   13 o  134.120   8.2559  207.112   25.261   0.0000   0.0000  207.112   25.261  ?   ?   134.120   8.2559 0.000000 8.255898 
1 1 1   -2   14   23 f  433.169   16.536  2184.57  163.902   0.0000   0.0000  2184.57  163.902  ?   ?   433.169   16.536 0.000000 16.53577 
1 1 1   -2   14   26 o  260.569   8.1415  782.749   48.573   0.0000   0.0000  782.749   48.573  ?   ?   260.569   8.1415 0.000000 8.141498 
1 1 1   -2   14   28 o  182.938   7.2446  385.943   30.322   0.0000   0.0000  385.943   30.322  ?   ?   182.938   7.2446 0.000000 7.244553 
1 1 1   -2   14   29 o  173.467   7.2682  347.309   28.839   0.0000   0.0000  347.309   28.839  ?   ?   173.467   7.2682 0.000000 7.268224 
1 1 1   -2   14   30 o  124.036   10.938  179.993   30.783   0.0000   0.0000  179.993   30.783  ?   ?   124.036   10.938 0.000000 10.93788 
1 1 1   -2   14   32 o  283.717   13.660  952.536   88.583   0.0000   0.0000  952.536   88.583  ?   ?   283.717   13.660 0.000000 13.65973 
1 1 1   -2   14   33 o   83.212   8.6609   81.400   16.280   0.0000   0.0000   81.400   16.280  ?   ?    83.212   8.6609 0.000000 8.660876 
1 1 1   -2   14   34 o   80.684   6.9599   76.061   12.748   0.0000   0.0000   76.061   12.748  ?   ?    80.684   6.9599 0.000000 6.959914 
1 1 1   -2   14   35 o  110.476   7.0292  142.529   17.710   0.0000   0.0000  142.529   17.710  ?   ?   110.476   7.0292 0.000000 7.029200 
1 1 1   -2   14   36 o  110.338   9.0690  144.537   22.737   0.0000   0.0000  144.537   22.737  ?   ?   110.338   9.0690 0.000000 9.069020 
1 1 1   -2   14   37 o  103.725   9.1588  128.558   21.555   0.0000   0.0000  128.558   21.555  ?   ?   103.725   9.1588 0.000000 9.158798 
1 1 1   -2   14   38 o   75.690   9.2825   69.346   15.770   0.0000   0.0000   69.346   15.770  ?   ?    75.690   9.2825 0.000000 9.282505 
1 1 1   -2   14   39 o   39.929   13.583   19.539   14.864   0.0000   0.0000   19.539   14.864  ?   ?    39.929   13.583 0.000000 13.58273 
1 1 1   -2   15    1 o  727.464   24.072  6097.17  400.884  6097.17  400.884   0.0000   0.0000  727.464   24.072  ?   ?  0.000000 24.07171 
1 1 1   -2   15    2 o  616.478   14.610  4362.53  206.470  4350.07  291.753  4375.02  292.232  614.797   20.730  616.563   20.705 -1.765564 29.29896 
1 1 1   -2   15    3 o  268.955   7.8099  830.177   48.102  850.863   68.028  809.492   68.025  272.129   10.927  265.403   11.206 6.726013 15.65152 
1 1 1   -2   15    4 o   47.893   5.5920   26.655   6.0241   26.889   8.5636   26.425   8.4760   47.763   8.1108   47.341   8.1010 0.4221802 11.46347 
1 1 1   -2   15    5 o  187.896   6.6102  405.293   28.428  398.629   40.633  411.682   39.788  186.187   9.5518  189.240   9.1990 -3.053391 13.26119 
1 1 1   -2   15    6 o  895.145   29.287  9247.50  600.172   0.0000   0.0000  9247.50  600.172  ?   ?   895.145   29.287 0.000000 29.28657 
1 1 1   -2   15    7 o  1222.71   39.658 17343.31  1110.15   0.0000   0.0000 17343.31  1110.15  ?   ?   1222.71   39.658 0.000000 39.65817 
1 1 1   -2   15    8 o  355.483   13.288  1452.37  108.097   0.0000   0.0000  1452.37  108.097  ?   ?   355.483   13.288 0.000000 13.28804 
1 1 1   -2   15    9 o  724.719   17.029  6033.92  282.917  6044.13  402.747  6023.98  397.515  724.076   24.298  722.914   24.020 1.161804 34.16626 
1 1 1   -2   15   10 o  470.438   11.798  2541.35  127.131  2552.34  182.627  2531.02  177.083  471.002   16.941  469.073   16.493 1.928101 23.64421 
1 1 1   -2   15   11 o  601.692   14.356  4157.91  198.022  4358.85  283.876  3967.46  276.367  615.146   20.158  586.786   20.577 28.36017 28.80515 
1 1 1   -2   15   15 o  471.221   17.268  2562.73  186.217  2562.73  186.217   0.0000   0.0000  471.221   17.268  ?   ?  0.000000 17.26752 
1 1 1   -2   15   29 o  140.785   9.0717  230.054   29.122   0.0000   0.0000  230.054   29.122  ?   ?   140.785   9.0717 0.000000 9.071727 
1 1 1   -2   15   31 o  118.128   6.8063  161.552   18.354   0.0000   0.0000  161.552   18.354  ?   ?   118.128   6.8063 0.000000 6.806299 
1 1 1   -2   15   32 o  130.038   9.1423  197.689   27.080   0.0000   0.0000  197.689   27.080  ?   ?   130.038   9.1423 0.000000 9.142260 
1 1 1   -2   15   33 o   94.150   6.7676  103.173   14.509   0.0000   0.0000  103.173   14.509  ?   ?    94.150   6.7676 0.000000 6.767649 
1 1 1   -2   15   34 o   14.385   6.6320  -3.9282   5.0768   0.0000   0.0000  -3.9282   5.0768  ?   ?    14.385   6.6320 0.000000 6.632014 
1 1 1   -2   15   35 o  114.098   11.447  156.934   29.536   0.0000   0.0000  156.934   29.536  ?   ?   114.098   11.447 0.000000 11.44678 
1 1 1   -2   15   36 o  102.545   7.1300  123.439   16.657   0.0000   0.0000  123.439   16.657  ?   ?   102.545   7.1300 0.000000 7.130006 
1 1 1   -2   15   37 o   76.931   7.3400   70.080   12.788   0.0000   0.0000   70.080   12.788  ?   ?    76.931   7.3400 0.000000 7.339957 
1 1 1   -2   15   38 o  100.992   7.3959  120.880   17.004   0.0000   0.0000  120.880   17.004  ?   ?   100.992   7.3959 0.000000 7.395868 
1 1 1   -2   16    1 o  951.278   21.793 10405.81  475.257 10108.70  671.645 10703.75  672.587  935.483   31.363  962.849   30.510 -27.36615 43.75494 
1 1 1   -2   16    2 o  638.229   21.376  4688.54  312.313  4688.54  312.313   0.0000   0.0000  638.229   21.376  ?   ?  0.000000 21.37605 
1 1 1   -2   16    3 o  361.087   9.4699  1496.43   78.322  1338.43  110.590  1655.43  110.939  341.188   14.170  379.608   12.766 -38.42032 19.07272 
1 1 1   -2   16    4 o  692.302   16.235  5503.66  257.662  5690.83  364.520  5316.75  364.260  703.010   22.648  679.377   23.423 23.63269 32.58198 
1 1 1   -2   16    5 o  565.827   13.579  3674.57  176.136  3837.06  249.563  3513.30  248.627  577.543   18.875  552.527   19.660 25.01642 27.25398 
1 1 1   -2   16    6 o  113.277   5.8068  147.504   15.029  159.091   21.704  136.830   20.831  117.504   8.1069  108.906   8.4088 8.597763 11.68029 
1 1 1   -2   16    7 o  417.774   10.624  2003.61  101.661  2145.14  145.094  1867.13  142.483  431.997   14.672  402.932   15.454 29.06454 21.30968 
1 1 1   -2   16    8 o  715.024   23.769  5894.00  389.061   0.0000   0.0000  5894.00  389.061  ?   ?   715.024   23.769 0.000000 23.76852 
1 1 1   -2   16    9 o  867.663   28.496  8701.66  566.044   0.0000   0.0000  8701.66  566.044  ?   ?   867.663   28.496 0.000000 28.49634 
1 1 1   -2   16   10 o  550.485   19.260  3490.59  242.672  3490.59  242.672   0.0000   0.0000  550.485   19.260  ?   ?  0.000000 19.25951 
1 1 1   -2   16   11 o  350.793   9.3907  1412.91   75.450  1586.23  109.692  1257.27  103.944  371.433   12.902  330.554   13.747 40.87851 18.85307 
1 1 1   -2   16   12 o  513.578   12.733  3029.75  149.912  3026.84  215.632  3032.48  208.560  512.414   18.386  512.989   17.762 -0.5747681 25.56428 
1 1 1   -2   16   13 o  793.162   18.441  7249.59  335.316  7547.44  478.561  6962.34  469.974  806.799   25.908  774.655   26.504 32.14343 37.06315 
1 1 1   -2   16   14 o  415.290   15.853  1989.09  150.650  1989.09  150.650   0.0000   0.0000  415.290   15.853  ?   ?  0.000000 15.85317 
1 1 1   -2   16   32 o   65.198   9.3953   50.561   13.638   0.0000   0.0000   50.561   13.638  ?   ?    65.198   9.3953 0.000000 9.395323 
1 1 1   -2   16   33 o   66.992   9.4814   53.562   14.155   0.0000   0.0000   53.562   14.155  ?   ?    66.992   9.4814 0.000000 9.481369 
1 1 1   -2   16   34 o  100.369   9.4953  119.560   21.588   0.0000   0.0000  119.560   21.588  ?   ?   100.369   9.4953 0.000000 9.495335 
1 1 1   -2   16   35 o   87.832   7.0868   90.552   14.148   0.0000   0.0000   90.552   14.148  ?   ?    87.832   7.0868 0.000000 7.086834 
1 1 1   -2   16   36 o   30.065   9.5453   10.647   7.3894   0.0000   0.0000   10.647   7.3894  ?   ?    30.065   9.5453 0.000000 9.545288 
1 1 1   -2   16   37 o   67.966   7.3505   54.917   11.271   0.0000   0.0000   54.917   11.271  ?   ?    67.966   7.3505 0.000000 7.350485 
1 1 1   -2   17    1 o  641.805   15.161  4729.23  223.058  4810.64  314.906  4647.25  316.001  646.444   21.279  635.300   21.730 11.14404 30.41303 
1 1 1   -2   17    2 o  930.662   21.323  9960.66  454.920  9259.69  642.875 10663.72  643.835  895.062   31.380  961.114   29.255 -66.05188 42.90168 
1 1 1   -2   17    3 o  579.202   19.640  3860.70  260.394  3860.70  260.394   0.0000   0.0000  579.202   19.640  ?   ?  0.000000 19.63951 
1 1 1   -2   17    4 o  966.977   31.575 10810.70  698.993 10810.70  698.993   0.0000   0.0000  966.977   31.575  ?   ?  0.000000 31.57474 
1 1 1   -2   17    5 o  922.855   21.214  9796.85  448.805 10340.59  635.019  9254.18  634.393  946.143   29.313  894.604   30.980 51.53937 42.64980 
1 1 1   -2   17    6 o  757.760   17.740  6598.88  308.172  6101.77  436.423  7093.25  435.222  727.068   26.227  784.376   24.233 -57.30780 35.70837 
1 1 1   -2   17    7 o  893.863   20.639  9193.07  422.927  9240.36  599.256  9146.14  596.968  893.977   29.280  889.393   29.319 4.584412 41.43597 
1 1 1   -2   17    8 o  284.354   8.2856  928.207   53.953  905.423   77.690  949.432   74.985  280.595   12.106  287.397   11.404 -6.802246 16.63162 
1 1 1   -2   17    9 o  568.992   19.417  3730.18  252.901   0.0000   0.0000  3730.18  252.901  ?   ?   568.992   19.417 0.000000 19.41697 
1 1 1   -2   17   10 f  186.939   9.3568  401.984   39.971   0.0000   0.0000  401.984   39.971  ?   ?   186.939   9.3568 0.000000 9.356825 
1 1 1   -2   17   11 o  301.786   8.5776  1045.83   59.282  1152.12   86.175  950.339   81.680  316.506   11.898  287.366   12.428 29.14081 17.20541 
1 1 1   -2   17   12 o  274.340   8.2803  864.439   52.016  868.417   76.549  861.027   70.899  274.645   12.189  273.554   11.330 1.091278 16.64132 
1 1 1   -2   17   13 o  347.525   9.3791  1387.73   74.654  1583.14  108.887  1214.39  102.550  370.826   12.828  324.599   13.813 46.22672 18.85087 
1 1 1   -2   18    1 o  941.098   21.685 10189.92  467.839 10833.31  661.002  9544.10  662.247  968.291   29.814  908.274   31.855 60.01660 43.63021 
1 1 1   -2   18    2 o  363.395   9.5370  1515.82   79.381  1560.85  111.804  1470.04  112.724  368.516   13.256  357.580   13.777 10.93579 19.11881 
1 1 1   -2   18    3 o  370.065   9.6679  1572.03   81.948  1577.51  115.541  1566.48  116.246  370.443   13.629  369.134   13.761 1.308990 19.36785 
1 1 1   -2   18    4 o  207.939   9.7847  497.119   46.512  497.119   46.512   0.0000   0.0000  207.939   9.7847  ?   ?  0.000000 9.784706 
1 1 1   -2   18    5 o  149.096   8.7495  255.856   29.774  255.856   29.774   0.0000   0.0000  149.096   8.7495  ?   ?  0.000000 8.749492 
1 1 1   -2   18    6 o  201.548   6.8594  466.366   31.647  475.003   45.057  457.957   44.459  203.245   9.6983  199.553   9.7481 3.691940 13.75077 
1 1 1   -2   18    7 o   88.077   5.7477   89.328   11.542  102.053   16.696   77.681   15.973   94.004   7.8183   81.837   8.6446 12.16672 11.65573 
1 1 1   -2   18    8 o  1021.32   23.500 12033.61  550.216 12006.00  779.613 12061.01  776.642  1016.25   33.510  1018.66   33.302 -2.416138 47.24375 
1 1 1   -2   18    9 o  944.070   21.851 10280.22  472.915 10179.52  670.710 10379.78  666.911  935.857   31.307  945.228   30.819 -9.371643 43.93063 
1 1 1   -2   18   10 f  251.305   10.784  726.497   61.980   0.0000   0.0000  726.497   61.980  ?   ?   251.305   10.784 0.000000 10.78360 
1 1 1   -2   18   11 o  740.980   24.745  6368.51  419.739   0.0000   0.0000  6368.51  419.739  ?   ?   740.980   24.745 0.000000 24.74475 
1 1 1   -2   18   12 o  683.831   16.177  5389.00  253.603  5591.35  361.716  5193.36  355.658  694.368   22.754  669.010   23.225 25.35822 32.51419 
1 1 1   -2   18   13 o  347.698   9.4449  1389.68   75.213  1537.23  109.591  1258.29  103.413  365.234   13.110  330.309   13.687 34.92422 18.95259 
1 1 1   -2   18   15 o  470.531   17.472  2565.15  188.138  2565.15  188.138   0.0000   0.0000  470.531   17.472  ?   ?  0.000000 17.47204 
1 1 1   -2   19    1 o  692.812   16.191  5515.06  257.145  5147.94  362.942  5885.09  364.379  668.016   23.738  714.566   22.271 -46.55042 32.54981 
1 1 1   -2   19    2 o  549.938   13.199  3472.29  166.397  3180.09  234.707  3767.56  235.940  525.417   19.520  572.155   18.011 -46.73828 26.55962 
1 1 1   -2   19    3 o  985.124   22.652 11180.32  511.554 11677.29  722.983 10682.08  723.911  1003.95   31.452  959.671   32.954 44.27881 45.55458 
1 1 1   -2   19    4 o  612.145   14.566  4304.66  204.412  4259.67  288.847  4349.80  289.317  607.897   20.758  614.332   20.572 -6.434998 29.22501 
1 1 1   -2   19    5 o  701.388   23.422  5679.28  376.072  5679.28  376.072   0.0000   0.0000  701.388   23.422  ?   ?  0.000000 23.42195 
1 1 1   -2   19    6 o  326.790   12.708  1228.29   95.017  1228.29   95.017   0.0000   0.0000  326.790   12.708  ?   ?  0.000000 12.70760 
1 1 1   -2   19    7 o  970.971   22.327 10877.40  496.979 11355.59  703.592 10401.27  702.079  988.594   31.084  945.530   32.438 43.06366 44.92743 
1 1 1   -2   19    8 o  1002.68   23.082 11614.87  530.562 11824.71  751.530 11406.36  749.133  1007.29   32.589  989.041   33.087 18.24835 46.44092 
1 1 1   -2   19    9 o  359.885   9.6172  1487.94   79.272  1580.78  113.593  1399.81  110.679  370.562   13.394  348.619   13.877 21.94238 19.28620 
1 1 1   -2   19   10 o  492.852   12.306  2792.42  139.038  2710.95  198.496  2870.89  194.816  484.492   17.902  498.767   17.063 -14.27551 24.73174 
1 1 1   -2   19   11 o  516.081   17.972  3078.35  212.298   0.0000   0.0000  3078.35  212.298  ?   ?   516.081   17.972 0.000000 17.97182 
1 1 1   -2   19   12 o  123.705   8.4187  176.529   23.732   0.0000   0.0000  176.529   23.732  ?   ?   123.705   8.4187 0.000000 8.418674 
1 1 1   -2   19   13 o  132.503   6.3472  201.935   19.224  221.565   29.202  186.921   25.538  138.557   9.2463  127.258   8.8084 11.29977 12.77041 
1 1 1   -2   19   14 o  165.694   6.7609  315.674   25.627  312.647   38.745  318.028   34.169  164.555   10.323  166.113   9.0065 -1.558014 13.69953 
1 1 1   -2   19   15 o  394.713   15.439  1803.70  139.435  1803.70  139.435   0.0000   0.0000  394.713   15.439  ?   ?  0.000000 15.43936 
1 1 1   -2   20    1 o  288.139   8.1594  953.113   53.842  940.454   75.521  966.200   76.784  285.996   11.543  289.887   11.578 -3.891876 16.34839 
1 1 1   -2   20    2 o  321.851   8.7730  1189.29   64.669  1185.21   90.878  1193.47   92.045  321.040   12.371  322.149   12.487 -1.109344 17.57782 
1 1 1   -2   20    3 o  421.253   10.692  2038.14  103.172  2116.65  145.443  1958.61  146.376  428.901   14.815  412.481   15.507 16.41995 21.44644 
1 1 1   -2   20    4 o  181.222   6.5614  377.138   27.214  412.212   38.377  341.661   38.597  189.335   8.8664  172.263   9.8142 17.07191 13.22618 
1 1 1   -2   20    5 o  358.703   9.5126  1477.71   78.154  1562.77  110.451  1392.43  110.601  368.573   13.093  347.796   13.900 20.77716 19.09535 
1 1 1   -2   20    6 o  184.204   9.4552  390.479   39.794  390.479   39.794   0.0000   0.0000  184.204   9.4552  ?   ?  0.000000 9.455203 
1 1 1   -2   20    7 o  481.695   17.028  2676.07  187.734  2676.07  187.734   0.0000   0.0000  481.695   17.028  ?   ?  0.000000 17.02767 
1 1 1   -2   20    8 o  295.329   8.4448  1001.92   57.115  1057.55   81.609  948.510   79.961  303.119   11.767  286.998   12.181 16.12051 16.93614 
1 1 1   -2   20    9 o  370.338   9.8822  1576.48   83.823  1544.59  119.895  1606.97  117.236  366.004   14.317  373.422   13.718 -7.418304 19.82859 
1 1 1   -2   20   10 o  321.744   9.0250  1189.83   66.501  1158.61   95.655  1219.04   92.516  316.993   13.192  325.274   12.430 -8.281036 18.12546 
1 1 1   -2   20   11 o  164.960   6.6703  312.791   25.173  267.347   36.967  352.082   34.373  152.118   10.668  174.877   8.6005 -22.75870 13.70337 
1 1 1   -2   20   12 o  304.545   12.133  1069.50   84.535   0.0000   0.0000  1069.50   84.535  ?   ?   304.545   12.133 0.000000 12.13272 
1 1 1   -2   20   13 o  154.096   6.5714  273.063   23.161  283.656   34.770  264.615   31.052  156.765   9.7231  151.471   8.9829 5.293777 13.23748 
1 1 1   -2   20   14 o  284.931   8.3822  933.794   54.692  1050.57   80.568  833.990   74.482  301.763   11.669  268.740   12.121 33.02292 16.82484 
1 1 1   -2   20   16 f  137.152   10.192  217.783   31.818  217.783   31.818   0.0000   0.0000  137.152   10.192  ?   ?  0.000000 10.19248 
1 1 1   -2   21    1 o  299.072   8.3893  1027.05   57.461  1051.82   80.706  1001.58   81.829  302.413   11.663  295.051   12.124 7.361938 16.82319 
1 1 1   -2   21    2 o  413.979   10.551  1968.88  100.050  2022.28  140.893  1914.55  142.099  419.116   14.687  407.718   15.230 11.39822 21.15775 
1 1 1   -2   21    3 o  225.354   10.094  584.192   52.014  584.192   52.014   0.0000   0.0000  225.354   10.094  ?   ?  0.000000 10.09384 
1 1 1   -2   21    4 o  395.547   10.220  1797.69   92.593  1907.60  130.625  1686.70  131.272  407.039   14.020  382.591   14.996 24.44864 20.52891 
1 1 1   -2   21    5 o  678.740   16.035  5305.42  249.499  5502.27  352.673  5108.19  353.018  689.344   22.347  663.901   23.231 25.44238 32.23415 
1 1 1   -2   21    6 o  836.640   19.478  8084.38  373.577  7865.77  528.432  8302.80  528.204  821.438   28.103  844.358   27.324 -22.91998 39.19696 
1 1 1   -2   21    7 o  739.374   24.823  6358.16  420.141  6358.16  420.141   0.0000   0.0000  739.374   24.823  ?   ?  0.000000 24.82261 
1 1 1   -2   21    8 o  256.895   11.209  760.192   65.854  760.192   65.854   0.0000   0.0000  256.895   11.209  ?   ?  0.000000 11.20914 
1 1 1   -2   21    9 o  310.632   8.7432  1109.16   62.199  1179.76   89.180  1042.28   86.795  319.956   12.181  300.646   12.621 19.30997 17.54046 
1 1 1   -2   21   10 f   74.265   8.8725   64.261   14.807   64.261   14.807   0.0000   0.0000   74.265   8.8725  ?   ?  0.000000 8.872503 
1 1 1   -2   21   11 o  504.204   12.589  2928.92  145.511  2831.03  207.890  3022.93  203.741  493.947   18.391  510.750   17.426 -16.80261 25.33615 
1 1 1   -2   21   12 o  354.783   9.6268  1448.57   78.224  1496.89  112.905  1403.96  108.479  359.921   13.709  348.575   13.601 11.34613 19.31147 
1 1 1   -2   21   14 o  255.035   7.9728  748.259   46.556  803.807   68.911  701.615   63.146  263.846   11.420  246.506   11.204 17.33995 15.99801 
1 1 1   -2   21   16 o  194.042   11.032  435.582   48.869  435.582   48.869   0.0000   0.0000  194.042   11.032  ?   ?  0.000000 11.03152 
1 1 1   -2   22    1 o  251.565   10.844  728.321   62.390   0.0000   0.0000  728.321   62.390  ?   ?   251.565   10.844 0.000000 10.84390 
1 1 1   -2   22    2 o  501.151   12.283  2887.26  141.120  2905.80  198.895  2868.45  200.260  501.738   17.318  498.451   17.553 3.286346 24.65808 
1 1 1   -2   22    3 o  238.496   7.3947  653.341   40.381  672.323   56.740  633.860   57.482  241.709   10.263  234.637   10.715 7.071381 14.83717 
1 1 1   -2   22    4 o  438.433   11.068  2210.66  111.151  2299.60  156.835  2120.90  157.551  446.493   15.345  428.641   16.062 17.85159 22.21399 
1 1 1   -2   22    5 o  266.263   7.8807  814.527   48.050  866.131   67.833  762.556   68.074  274.299   10.809  257.265   11.572 17.03418 15.83482 
1 1 1   -2   22    6 o  166.450   6.4321  318.377   24.497  316.772   34.650  319.981   34.639  165.813   9.1511  166.658   9.1010 -0.8448639 12.90626 
1 1 1   -2   22    7 o  215.747   7.1382  534.864   35.256  517.289   50.080  552.132   49.642  211.876   10.342  218.957   9.9156 -7.081085 14.32735 
1 1 1   -2   22    8 o  211.069   10.210  513.424   49.254  513.424   49.254   0.0000   0.0000  211.069   10.210  ?   ?  0.000000 10.20962 
1 1 1   -2   22    9 o  422.040   15.557  2060.41  150.262  2060.41  150.262   0.0000   0.0000  422.040   15.557  ?   ?  0.000000 15.55746 
1 1 1   -2   22   10 o  178.247   6.7627  365.285   27.584  349.508   40.135  379.408   37.973  174.018   10.104  181.440   9.1590 -7.421783 13.63756 
1 1 1   -2   22   11 o  363.500   9.8043  1521.18   81.625  1514.79  117.306  1527.17  113.651  361.878   14.168  363.471   13.664 -1.593109 19.68323 
1 1 1   -2   22   12 o  194.321   6.9991  434.256   31.128  457.911   45.744  413.855   42.480  199.209   10.049  189.388   9.8180 9.820847 14.04921 
1 1 1   -2   22   13 o  309.685   12.298  1108.33   87.131   0.0000   0.0000  1108.33   87.131  ?   ?   309.685   12.298 0.000000 12.29755 
1 1 1   -2   22   15 o  216.449   7.3804  539.154   36.568  609.612   54.722  482.304   49.154  229.735   10.418  204.271   10.532 25.46425 14.81400 
1 1 1   -2   23    1 o  217.607   7.0645  544.001   35.195  577.320   49.325  509.444   50.233  223.968   9.6293  210.283   10.453 13.68443 14.21243 
1 1 1   -2   23    2 o  333.128   12.872  1279.23   98.113   0.0000   0.0000  1279.23   98.113  ?   ?   333.128   12.872 0.000000 12.87165 
1 1 1   -2   23    3 o  633.263   21.532  4658.38  312.137   0.0000   0.0000  4658.38  312.137  ?   ?   633.263   21.532 0.000000 21.53250 
1 1 1   -2   23    4 o  142.684   6.1521  234.035   20.076  217.979   28.274  250.361   28.510  137.452   9.0229  147.402   8.4730 -9.949097 12.37754 
1 1 1   -2   23    5 o  468.569   11.670  2526.77  125.355  2504.86  177.060  2548.79  177.498  465.281   16.627  469.376   16.522 -4.094666 23.43943 
1 1 1   -2   23    6 o  253.552   7.7051  738.950   44.734  719.425   63.285  758.448   63.242  249.803   11.079  256.540   10.777 -6.737244 15.45613 
1 1 1   -2   23    7 o  302.489   8.5710  1052.22   59.375  972.725   84.225  1130.76   83.715  290.255   12.689  313.154   11.682 -22.89847 17.24710 
1 1 1   -2   23    8 o  222.478   7.2730  569.023   37.044  592.152   52.927  546.814   51.865  226.639   10.213  217.746   10.421 8.893372 14.59101 
1 1 1   -2   23    9 o  239.237   10.928  660.406   59.775  660.406   59.775   0.0000   0.0000  239.237   10.928  ?   ?  0.000000 10.92797 
1 1 1   -2   23   10 o  230.059   10.866  610.959   57.147  610.959   57.147   0.0000   0.0000  230.059   10.866  ?   ?  0.000000 10.86639 
1 1 1   -2   23   11 o  233.431   7.5426  626.787   40.310  651.112   58.584  604.917   55.550  237.491   10.789  228.920   10.614 8.570816 15.13456 
1 1 1   -2   23   12 o  221.810   7.4103  566.014   37.628  574.555   55.012  558.505   51.581  223.023   10.792  219.961   10.257 3.061829 14.88893 
1 1 1   -2   23   13 o  181.026   10.247  378.792   42.352  378.792   42.352   0.0000   0.0000  181.026   10.247  ?   ?  0.000000 10.24733 
1 1 1   -2   23   14 o  130.963   8.5689  198.223   25.585   0.0000   0.0000  198.223   25.585  ?   ?   130.963   8.5689 0.000000 8.568876 
1 1 1   -2   23   15 o  107.241   8.2509  133.134   20.129   0.0000   0.0000  133.134   20.129  ?   ?   107.241   8.2509 0.000000 8.250933 
1 1 1   -2   23   16 f  210.167   11.248  511.889   53.997  511.889   53.997   0.0000   0.0000  210.167   11.248  ?   ?  0.000000 11.24844 
1 1 1   -2   24    1 o  482.785   11.906  2683.32  131.768  2605.07  185.578  2762.88  187.129  474.300   17.096  488.576   16.732 -14.27618 23.92120 
1 1 1   -2   24    2 o  449.488   11.307  2326.71  116.415  2455.81  164.007  2195.60  165.273  460.848   15.546  435.454   16.586 25.39334 22.73321 
1 1 1   -2   24    3 o  287.273   11.734  951.801   77.113   0.0000   0.0000  951.801   77.113  ?   ?   287.273   11.734 0.000000 11.73401 
1 1 1   -2   24    4 o  441.310   15.870  2254.55  160.294   0.0000   0.0000  2254.55  160.294  ?   ?   441.310   15.870 0.000000 15.87013 
1 1 1   -2   24    5 o  136.165   6.1692  213.246   19.207  247.936   27.323  179.358   27.006  146.673   8.1583  124.526   9.5326 22.14638 12.54700 
1 1 1   -2   24    6 o  112.599   5.9226  145.918   15.234  166.965   21.476  124.601   21.613  120.299   7.8299  103.694   9.1872 16.60553 12.07110 
1 1 1   -2   24    7 o  173.443   6.5659  345.898   26.059  322.221   37.006  369.190   36.703  167.071   9.7037  178.958   8.9751 -11.88641 13.21798 
1 1 1   -2   24    8 o  148.715   6.3094  254.382   21.461  269.488   30.757  240.049   29.960  152.829   8.8162  144.177   9.1112 8.652298 12.67825 
1 1 1   -2   24    9 o  326.930   9.0858  1230.58   68.029  1196.42   97.200  1263.38   95.245  321.560   13.214  330.591   12.591 -9.031158 18.25189 
1 1 1   -2   24   10 o  233.162   10.935  628.011   58.286  628.011   58.286   0.0000   0.0000  233.162   10.935  ?   ?  0.000000 10.93503 
1 1 1   -2   24   11 o  325.662   13.207  1228.20   98.394  1228.20   98.394   0.0000   0.0000  325.662   13.207  ?   ?  0.000000 13.20700 
1 1 1   -2   24   12 o   79.910   9.0869   74.455   16.351   74.455   16.351   0.0000   0.0000   79.910   9.0869  ?   ?  0.000000 9.086939 
1 1 1   -2   24   13 o   78.887   6.0327   71.899   10.827   60.419   16.276   81.012   14.501   71.681   10.192   83.580   7.6530 -11.89878 12.74499 
1 1 1   -2   24   14 o  250.163   10.880  723.998   62.245   0.0000   0.0000  723.998   62.245  ?   ?   250.163   10.880 0.000000 10.87980 
1 1 1   -2   24   15 o  109.376   8.2790  138.538   20.605   0.0000   0.0000  138.538   20.605  ?   ?   109.376   8.2790 0.000000 8.279029 
1 1 1   -2   24   16 o  103.822   6.1745  124.326   14.629  157.217   22.738  101.092   19.110  116.497   8.5741   93.206   9.0578 23.29108 12.47237 
1 1 1   -2   24   17 o  188.881   11.128  414.202   47.972  414.202   47.972   0.0000   0.0000  188.881   11.128  ?   ?  0.000000 11.12836 
1 1 1   -2   25    1 o  203.784   6.8745  477.391   32.069  491.871   44.897  462.309   45.822  206.584   9.5058  200.204   10.016 6.379471 13.80860 
1 1 1   -2   25    2 o  223.637   7.1903  575.008   36.815  600.409   51.641  548.756   52.499  228.225   9.8938  218.084   10.532 10.14091 14.45035 
1 1 1   -2   25    3 o   71.530   5.9995   59.143   9.7474   53.780   13.807   64.471   13.763   67.784   9.1162   74.452   8.1994 -6.668037 12.26109 
1 1 1   -2   25    4 o  357.725   13.568  1480.05  111.061   0.0000   0.0000  1480.05  111.061  ?   ?   357.725   13.568 0.000000 13.56756 
1 1 1   -2   25    5 o  279.893   11.572  904.652   74.091   0.0000   0.0000  904.652   74.091  ?   ?   279.893   11.572 0.000000 11.57209 
1 1 1   -2   25    6 o  149.167   6.3255  255.959   21.581  267.908   30.874  244.543   30.179  152.357   8.8781  145.513   9.0924 6.844070 12.70801 
1 1 1   -2   25    7 o  479.337   11.967  2651.21  131.497  2560.19  186.277  2741.61  185.654  469.018   17.355  485.642   16.701 -16.62387 24.08537 
1 1 1   -2   25    8 o  179.216   6.6834  369.462   27.410  352.155   39.158  386.089   38.381  174.597   9.8229  182.927   9.1818 -8.330246 13.44603 
1 1 1   -2   25    9 o  263.080   7.9419  796.596   47.843  852.815   68.592  743.334   66.764  271.702   11.035  253.542   11.517 18.15947 15.95040 
1 1 1   -2   25   10 o  110.014   6.0452  139.423   15.187  140.348   22.263  138.619   20.771  110.061   8.8997  109.449   8.3412 0.6126938 12.19753 
1 1 1   -2   25   11 o   86.024   8.9836   86.138   17.455   86.138   17.455   0.0000   0.0000   86.024   8.9836  ?   ?  0.000000 8.983582 
1 1 1   -2   25   12 o  257.368   7.9539  762.972   46.872  802.417   68.097  727.458   64.614  263.294   11.308  250.679   11.273 12.61479 15.96715 
1 1 1   -2   25   13 o  367.013   13.900  1566.18  116.734   0.0000   0.0000  1566.18  116.734  ?   ?   367.013   13.900 0.000000 13.89965 
1 1 1   -2   25   14 o  224.038   7.4902  578.261   38.415  617.873   56.586  544.398   52.319  230.988   10.715  216.822   10.557 14.16595 15.04257 
1 1 1   -2   25   15 o  177.458   6.8722  362.783   27.904  408.663   41.981  326.469   37.349  187.896   9.7799  167.891   9.7460 20.00522 13.80686 
1 1 1   -2   25   16 o  165.267   9.1410  316.089   34.497   0.0000   0.0000  316.089   34.497  ?   ?   165.267   9.1410 0.000000 9.141030 
1 1 1   -2   26    1 o  331.535   12.722  1270.98   96.512  1270.98   96.512   0.0000   0.0000  331.535   12.722  ?   ?  0.000000 12.72208 
1 1 1   -2   26    2 o  215.584   7.0898  534.537   34.991  568.922   49.039  498.870   49.944  222.102   9.6545  207.828   10.517 14.27408 14.27640 
1 1 1   -2   26    3 o   23.125   7.9802   5.5487   5.1355   17.080   7.6624  -3.8558   6.9197   37.777   8.9804   17.688   7.9949 20.08943 12.02354 
1 1 1   -2   26    4 o  171.701   6.5124  339.098   25.587  372.293   36.059  305.433   36.314  179.674   8.7811  162.571   9.7892 17.10307 13.15052 
1 1 1   -2   26    5 o  204.717   9.9061  483.837   46.352   0.0000   0.0000  483.837   46.352  ?   ?   204.717   9.9061 0.000000 9.906120 
1 1 1   -2   26    6 o  220.937   10.228  563.721   51.663   0.0000   0.0000  563.721   51.663  ?   ?   220.937   10.228 0.000000 10.22811 
1 1 1   -2   26    7 o  229.911   7.3903  608.286   38.901  703.512   55.524  516.486   54.517  246.909   9.8292  211.253   11.298 35.65630 14.97540 
1 1 1   -2   26    8 o  180.398   6.7002  374.486   27.661  352.026   39.514  396.067   38.734  174.482   9.9196  185.223   9.1504 -10.74097 13.49553 
1 1 1   -2   26    9 o   89.019   5.8855   91.416   11.943  103.082   17.353   80.917   16.462   94.301   8.1056   83.377   8.7428 10.92437 11.92212 
1 1 1   -2   26   10 o  119.065   9.0386  164.266   24.486  164.266   24.486   0.0000   0.0000  119.065   9.0386  ?   ?  0.000000 9.038582 
1 1 1   -2   26   11 o  213.388   7.2797  524.403   35.559  532.811   51.691  516.849   48.993  214.542   10.542  211.374   10.140 3.167801 14.62755 
1 1 1   -2   26   13 o  323.476   13.355  1217.48   98.825  1217.48   98.825   0.0000   0.0000  323.476   13.355  ?   ?  0.000000 13.35549 
1 1 1   -2   26   14 o  139.604   9.7771  226.156   31.092  226.156   31.092   0.0000   0.0000  139.604   9.7771  ?   ?  0.000000 9.777111 
1 1 1   -2   26   15 o   33.729   6.9910   13.575   5.2278   17.733   8.6196   11.156   6.5751   38.448   9.7631   30.760   8.8500 7.687571 13.17725 
1 1 1   -2   26   16 o   48.379   9.2943   27.922   9.9333   0.0000   0.0000   27.922   9.9333  ?   ?    48.379   9.2943 0.000000 9.294273 
1 1 1   -2   26   18 o  304.210   13.682  1082.55   95.173  1082.55   95.173   0.0000   0.0000  304.210   13.682  ?   ?  0.000000 13.68215 
1 1 1   -2   27    1 o  163.405   9.0056  308.292   33.604  308.292   33.604   0.0000   0.0000  163.405   9.0056  ?   ?  0.000000 9.005578 
1 1 1   -2   27    2 o  243.896   10.589  687.220   59.064  687.220   59.064   0.0000   0.0000  243.896   10.589  ?   ?  0.000000 10.58907 
1 1 1   -2   27    3 o  332.532   9.0630  1274.10   69.024  1274.62   97.114  1273.58   98.123  331.744   12.794  331.570   12.934 0.1737061 18.19241 
1 1 1   -2   27    4 o  328.550   9.0227  1243.88   67.893  1391.83   95.788  1094.51   96.244  346.843   12.065  307.099   13.705 39.74399 18.25956 
1 1 1   -2   27    5 o   94.309   6.0055  102.573   12.916   95.125   18.673  109.407   17.885   90.425   9.1328   97.179   8.1020 -6.753487 12.20865 
1 1 1   -2   27    6 o  250.236   10.894  724.290   62.347   0.0000   0.0000  724.290   62.347  ?   ?   250.236   10.894 0.000000 10.89450 
1 1 1   -2   27    7 o   78.797   8.2270   72.244   14.642   0.0000   0.0000   72.244   14.642  ?   ?    78.797   8.2270 0.000000 8.227048 
1 1 1   -2   27    8 o   50.530   6.4408   29.819   7.2915   35.656   10.952   25.171   9.7723   54.921   9.0108   45.875   9.6009 9.045982 13.16706 
1 1 1   -2   27    9 o  256.521   11.355  762.522   66.612  762.522   66.612   0.0000   0.0000  256.521   11.355  ?   ?  0.000000 11.35547 
1 1 1   -2   27   10 o   60.058   6.0241   41.867   8.1821   49.347   12.045   35.457   11.150   64.934   8.2794   54.714   9.2163 10.22028 12.38904 
1 1 1   -2   27   11 o   40.518   8.7903   19.656   7.9296   0.0000   0.0000   19.656   7.9296  ?   ?    40.518   8.7903 0.000000 8.790255 
1 1 1   -2   27   12 o  222.894   7.4674  572.637   38.103  577.650   55.548  568.182   52.363  223.176   10.890  221.462   10.343 1.713806 15.01885 
1 1 1   -2   27   13 o  291.549   12.589  988.929   83.940  988.929   83.940   0.0000   0.0000  291.549   12.589  ?   ?  0.000000 12.58869 
1 1 1   -2   27   14 o  171.798   6.8357  340.197   26.868  332.910   39.935  346.222   36.316  169.338   10.337  172.929   9.1938 -3.590897 13.83368 
1 1 1   -2   27   15 o  134.416   6.6439  208.430   20.409  133.801   30.568  268.454   27.414  106.526   12.772  152.408   7.8731 -45.88161 15.00336 
1 1 1   -2   27   16 o   91.617   6.4176   97.062   13.394   90.183   20.402  102.272   17.755   87.658   10.352   93.780   8.3460 -6.122292 13.29740 
1 1 1   -2   28    1 o  251.539   7.6745  728.578   44.202  772.866   61.939  682.613   63.101  258.575   10.471  242.797   11.368 15.77841 15.45564 
1 1 1   -2   28    2 o  279.121   11.449  901.945   73.102  901.945   73.102   0.0000   0.0000  279.121   11.449  ?   ?  0.000000 11.44876 
1 1 1   -2   28    3 o   46.837   9.5080   26.200   9.8597   26.200   9.8597   0.0000   0.0000   46.837   9.5080  ?   ?  0.000000 9.508025 
1 1 1   -2   28    4 o  310.670   8.6909  1112.77   61.835  1060.17   87.138  1166.12   87.761  302.259   12.603  317.179   12.092 -14.92050 17.46589 
1 1 1   -2   28    5 o  160.298   6.4683  295.857   23.721  364.543   33.883  229.837   33.219  177.716   8.3401  140.709   10.371 37.00787 13.30862 
1 1 1   -2   28    6 o  232.279   7.4327  621.494   39.527  722.580   56.255  522.925   55.550  250.026   9.8339  212.299   11.456 37.72742 15.09825 
1 1 1   -2   28    7 o  226.107   10.376  591.910   53.640   0.0000   0.0000  591.910   53.640  ?   ?   226.107   10.376 0.000000 10.37615 
1 1 1   -2   28    9 o  123.007   6.2045  174.403   17.440  196.039   25.536  155.492   23.874  130.115   8.6095  115.745   9.0699 14.37025 12.50548 
1 1 1   -2   28   10 o   56.340   8.6529   37.441   10.819   0.0000   0.0000   37.441   10.819  ?   ?    56.340   8.6529 0.000000 8.652918 
1 1 1   -2   28   11 o  161.777   6.6100  301.602   24.463  333.468   35.804  273.703   33.502  169.703   9.2381  153.639   9.5592 16.06416 13.29368 
1 1 1   -2   28   12 o  272.517   8.2809  857.159   51.673  837.952   74.918  874.588   71.365  268.359   12.210  274.445   11.368 -6.085388 16.68249 
1 1 1   -2   28   13 o  154.974   9.8877  278.849   34.945  278.849   34.945   0.0000   0.0000  154.974   9.8877  ?   ?  0.000000 9.887732 
1 1 1   -2   28   14 o   56.769   9.7568   38.306   12.240   38.306   12.240   0.0000   0.0000   56.769   9.7568  ?   ?  0.000000 9.756767 
1 1 1   -2   28   15 o   59.702   6.6263   41.537   8.9164   25.951   13.427   53.833   11.926   46.411   12.389   67.881   7.8056 -21.47001 14.64257 
1 1 1   -2   28   16 o  195.543   11.155  445.691   49.797  445.691   49.797   0.0000   0.0000  195.543   11.155  ?   ?  0.000000 11.15488 
1 1 1   -2   28   17 o   55.570   8.9706   36.608   11.039   0.0000   0.0000   36.608   11.039  ?   ?    55.570   8.9706 0.000000 8.970623 
1 1 1   -2   28   18 f   99.828   6.6919  115.399   15.226  116.743   23.731  114.460   19.850   99.671   10.546   99.046   8.8350 0.6247711 13.75756 
1 1 1   -2   29    1 o  164.489   6.4351  311.551   24.219  312.654   33.791  310.386   34.729  164.423   8.9992  163.777   9.2881 0.6465302 12.93266 
1 1 1   -2   29    2 o  156.844   6.4018  283.303   22.970  295.029   32.020  270.872   32.969  159.737   8.7779  152.929   9.4502 6.807602 12.89801 
1 1 1   -2   29    3 o  214.174   10.025  530.961   49.085  530.961   49.085   0.0000   0.0000  214.174   10.025  ?   ?  0.000000 10.02505 
1 1 1   -2   29    4 o  189.161   9.5590  414.109   41.318  414.109   41.318   0.0000   0.0000  189.161   9.5590  ?   ?  0.000000 9.559040 
1 1 1   -2   29    5 o  128.241   6.2782  189.547   18.401  203.168   26.258  176.405   25.793  132.455   8.6958  123.306   9.1909 9.149391 12.65260 
1 1 1   -2   29    6 o   41.698   7.7230   20.660   7.1106   34.965   11.772   12.443   8.9221   54.197   9.8369   33.079   10.487 21.11863 14.37852 
1 1 1   -2   29    7 o  123.840   9.2559  178.020   26.087  178.020   26.087   0.0000   0.0000  123.840   9.2559  ?   ?  0.000000 9.255858 
1 1 1   -2   29    8 o  118.167   8.5122  161.872   22.904   0.0000   0.0000  161.872   22.904  ?   ?   118.167   8.5122 0.000000 8.512169 
1 1 1   -2   29    9 o  245.152   10.843  697.377   60.788   0.0000   0.0000  697.377   60.788  ?   ?   245.152   10.843 0.000000 10.84320 
1 1 1   -2   29   10 o  214.546   7.2664  530.737   35.687  595.875   51.626  471.127   49.387  226.772   9.9550  201.408   10.735 25.36395 14.64052 
1 1 1   -2   29   11 f  279.225   8.3908  900.384   53.649  863.971   77.436  933.996   74.398  272.301   12.438  283.483   11.472 -11.18213 16.92041 
1 1 1   -2   29   12 o  121.969   6.2975  171.633   17.549  171.513   26.005  171.733   23.779  121.441   9.4144  121.667   8.5807 -0.2260284 12.73811 
1 1 1   -2   29   13 o   36.375   7.8691   15.848   6.3708   10.141   8.8103   22.102   9.2231   30.752   10.457   42.873   9.6211 -12.12082 14.20978 
1 1 1   -2   29   14 o  199.054   10.736  461.254   48.809  461.254   48.809   0.0000   0.0000  199.054   10.736  ?   ?  0.000000 10.73598 
1 1 1   -2   29   15 o   47.958   7.7524   27.209   8.2324   13.858   14.367   33.736   10.045   37.162   13.304   53.386   8.4919 -16.22368 15.78357 
1 1 1   -2   29   16 o   97.592   10.721  112.000   23.590  112.000   23.590   0.0000   0.0000   97.592   10.721  ?   ?  0.000000 10.72072 
1 1 1   -2   29   17 o  154.007   6.9687  274.262   24.539  283.826   38.062  267.458   32.102  155.758   10.725  151.568   9.2836 4.189911 14.18490 
1 1 1   -2   30    1 f   87.999   6.1323   89.476   12.294   90.733   17.279   88.188   17.494   88.273   8.6498   86.974   8.8993 1.299110 12.41039 
1 1 1   -2   30    2 o  215.682   7.1454  536.151   35.281  546.334   49.422  525.569   50.382  217.166   9.9537  212.898   10.354 4.268234 14.36247 
1 1 1   -2   30    3 o   88.619   6.1697   90.749   12.456  103.976   17.286   76.466   17.964   94.639   8.0437   80.740   9.9130 13.89854 12.76595 
1 1 1   -2   30    4 o  167.601   9.2620  325.394   35.448  325.394   35.448   0.0000   0.0000  167.601   9.2620  ?   ?  0.000000 9.261963 
1 1 1   -2   30    5 o  395.093   14.776  1826.99  133.593  1826.99  133.593   0.0000   0.0000  395.093   14.776  ?   ?  0.000000 14.77583 
1 1 1   -2   30    6 o  246.664   11.002  706.528   62.054  706.528   62.054   0.0000   0.0000  246.664   11.002  ?   ?  0.000000 11.00171 
1 1 1   -2   30    7 o   75.812   6.3458   66.584   10.928   79.268   16.590   56.862   14.523   82.383   8.9267   69.543   9.3463 12.83992 12.92441 
1 1 1   -2   30    8 o  215.560   10.209  539.066   50.306   0.0000   0.0000  539.066   50.306  ?   ?   215.560   10.209 0.000000 10.20904 
1 1 1   -2   30    9 o  128.182   8.6822  190.581   25.362   0.0000   0.0000  190.581   25.362  ?   ?   128.182   8.6822 0.000000 8.682212 
1 1 1   -2   30   10 f   58.229   8.9361   40.065   11.548   0.0000   0.0000   40.065   11.548  ?   ?    58.229   8.9361 0.000000 8.936085 
1 1 1   -2   30   11 o  237.749   7.6606  652.638   41.698  717.147   60.567  594.512   57.492  248.402   10.661  225.983   11.132 22.41902 15.41352 
1 1 1   -2   30   12 o  308.790   8.9735  1103.82   63.455  1045.87   91.667  1157.14   87.927  298.750   13.419  314.857   12.205 -16.10693 18.13904 
1 1 1   -2   30   13 o  119.099   6.3858  163.837   17.371  157.430   25.642  169.271   23.616  116.153   9.7190  120.697   8.5913 -4.544075 12.97183 
1 1 1   -2   30   14 o  162.930   6.8769  306.611   25.628  370.006   39.038  258.596   33.974  178.398   9.5806  148.949   10.008 29.44914 13.85436 
1 1 1   -2   30   15 o   25.187   10.854  -0.9103   11.378  -0.9103   11.378   0.0000   0.0000   25.187   10.854  ?   ?  0.000000 10.85444 
1 1 1   -2   30   16 o  206.564   7.4248  493.777   35.102  551.573   52.511  447.087   47.197  217.292   10.573  195.583   10.566 21.70897 14.94751 
1 1 1   -2   30   17 o  275.162   12.989  894.474   81.700  894.474   81.700   0.0000   0.0000  275.162   12.989  ?   ?  0.000000 12.98856 
1 1 1   -2   31    1 o  268.549   7.9915  832.512   49.144  893.078   69.039  770.302   69.970  277.329   10.880  257.202   11.899 20.12729 16.12369 
1 1 1   -2   31    2 o  202.787   6.9944  474.168   32.467  510.104   45.482  436.829   46.361  209.828   9.4798  193.908   10.468 15.92003 14.12270 
1 1 1   -2   31    3 o   21.843   8.2610   3.9427   5.6668   0.9234   7.2682   8.6235   9.0498   21.290   8.9019   29.538   10.561 -8.248549 13.81235 
1 1 1   -2   31    4 o  165.441   6.5668  315.558   24.856  343.226   34.971  287.312   35.335  172.146   8.8918  157.268   9.8504 14.87755 13.27006 
1 1 1   -2   31    5 o  233.802   10.723  635.067   57.318  635.067   57.318   0.0000   0.0000  233.802   10.723  ?   ?  0.000000 10.72261 
1 1 1   -2   31    6 o  103.015   9.3357  123.700   21.808  123.700   21.808   0.0000   0.0000  103.015   9.3357  ?   ?  0.000000 9.335671 
1 1 1   -2   31    7 o   91.906   8.8558   98.496   18.427   0.0000   0.0000   98.496   18.427  ?   ?    91.906   8.8558 0.000000 8.855827 
1 1 1   -2   31    8 o  266.833   8.0421  822.569   49.138  972.787   70.242  678.604   68.764  289.374   10.607  240.979   12.490 48.39531 16.38608 
1 1 1   -2   31    9 o   40.297   7.7344   19.360   6.8852   16.442   10.714   21.413   8.9863   37.512   11.429   42.186   9.5192 -4.673481 14.87410 
1 1 1   -2   31   10 o  215.646   10.258  540.856   50.565   0.0000   0.0000  540.856   50.565  ?   ?   215.646   10.258 0.000000 10.25784 
1 1 1   -2   31   11 o  225.729   10.525  593.224   54.316   0.0000   0.0000  593.224   54.316  ?   ?   225.729   10.525 0.000000 10.52542 
1 1 1   -2   31   12 o  147.979   6.6094  252.897   22.365  258.652   33.002  248.010   30.413  149.014   9.7137  146.040   9.1299 2.973526 13.33085 
1 1 1   -2   31   13 f  117.689   6.6019  160.219   17.740  169.948   27.329  153.134   23.322  120.535   9.9797  114.609   8.9475 5.926079 13.40342 
1 1 1   -2   31   14 o   83.462   6.7558   80.914   12.816  103.829   20.827   66.950   16.258   94.002   9.8088   75.310   9.6379 18.69258 13.75141 
1 1 1   -2   31   15 o  133.205   10.670  208.493   32.311  208.493   32.311   0.0000   0.0000  133.205   10.670  ?   ?  0.000000 10.67036 
1 1 1   -2   31   16 o  130.362   6.7473  196.965   20.095  205.707   30.906  190.561   26.450  132.289   10.271  127.644   9.0989 4.645828 13.72192 
1 1 1   -2   31   17 o   87.818   11.187   92.067   22.011   92.067   22.011   0.0000   0.0000   87.818   11.187  ?   ?  0.000000 11.18720 
1 1 1   -2   31   18 o   85.629   11.728   88.265   22.418   88.265   22.418   0.0000   0.0000   85.629   11.728  ?   ?  0.000000 11.72828 
1 1 1   -2   32    1 o  144.246   6.3485  239.990   20.942  252.935   29.010  225.904   30.261  147.714   8.6042  139.389   9.5275 8.325287 12.83764 
1 1 1   -2   32    2 o  305.238   8.6357  1077.48   60.367  1050.25   84.802  1105.45   85.954  299.966   12.359  307.828   12.204 -7.862030 17.36901 
1 1 1   -2   32    3 o  144.638   6.3860  241.338   21.122  229.619   29.549  253.583   30.204  140.582   9.2198  147.820   8.9552 -7.237473 12.85301 
1 1 1   -2   32    4 o  261.916   11.269  798.922   67.503  798.922   67.503   0.0000   0.0000  261.916   11.269  ?   ?  0.000000 11.26876 
1 1 1   -2   32    5 o  215.194   7.2723  534.613   35.824  586.888   50.871  483.183   50.458  224.810   9.8951  203.670   10.846 21.14001 14.68166 
1 1 1   -2   32    7 o   86.267   9.7320   87.338   18.911   87.338   18.911   0.0000   0.0000   86.267   9.7320  ?   ?  0.000000 9.732009 
1 1 1   -2   32    8 o   82.203   6.5074   78.346   12.163   81.016   17.008   75.552   17.400   83.165   9.0679   80.158   9.6638 3.006355 13.25195 
1 1 1   -2   32    9 o  236.668   7.6260  647.509   41.321  740.224   59.545  561.392   57.388  252.189   10.321  219.168   11.462 33.02078 15.42423 
1 1 1   -2   32   10 o   62.494   6.6878   45.540   9.4324   48.452   13.423   42.700   13.258   63.973   9.4354   59.856   10.016 4.117184 13.75998 
1 1 1   -2   32   11 o  173.912   9.5146  352.258   37.789   0.0000   0.0000  352.258   37.789  ?   ?   173.912   9.5146 0.000000 9.514593 
1 1 1   -2   32   12 o  166.044   9.3648  321.346   35.502   0.0000   0.0000  321.346   35.502  ?   ?   166.044   9.3648 0.000000 9.364807 
1 1 1   -2   32   13 o  105.575   6.5507  129.175   15.776  150.147   24.329  113.958   20.724  113.217   9.4602   98.574   9.2800 14.64307 13.25194 
1 1 1   -2   32   14 o   54.835   7.4877   35.451   9.1669   31.217   15.438   37.757   11.393   50.445   13.200   56.265   9.1465 -5.820103 16.05894 
1 1 1   -2   32   15 o   92.836   6.8114  100.270   14.395  133.424   23.012   78.956   18.451  106.478   9.5282   81.550   10.084 24.92738 13.87348 
1 1 1   -2   32   16 o   67.547   12.054   55.551   17.981   55.551   17.981   0.0000   0.0000   67.547   12.054  ?   ?  0.000000 12.05430 
1 1 1   -2   32   17 o   49.523   7.6964   29.195   8.4540   23.256   15.128   31.892   10.194   43.888   13.619   51.503   8.9594 -7.615231 16.30173 
1 1 1   -2   32   18 o  131.054   11.158  205.367   33.203  205.367   33.203   0.0000   0.0000  131.054   11.158  ?   ?  0.000000 11.15774 
1 1 1   -2   33    1 o  377.505   14.411  1678.12  124.489   0.0000   0.0000  1678.12  124.489  ?   ?   377.505   14.411 0.000000 14.41142 
1 1 1   -2   33    2 o  169.277   9.4899  333.188   36.679   0.0000   0.0000  333.188   36.679  ?   ?   169.277   9.4899 0.000000 9.489919 
1 1 1   -2   33    3 o  203.076   9.9842  479.845   46.338  479.845   46.338   0.0000   0.0000  203.076   9.9842  ?   ?  0.000000 9.984212 
1 1 1   -2   33    4 o   61.998   7.0435   44.903   9.8334   48.655   13.898   41.142   13.916   64.049   9.7743   58.584   10.758 5.464481 14.53500 
1 1 1   -2   33    5 o  152.395   9.2828  270.226   32.276   0.0000   0.0000  270.226   32.276  ?   ?   152.395   9.2828 0.000000 9.282769 
1 1 1   -2   33    6 o  132.014   6.5232  201.396   19.680  236.523   28.178  167.941   27.499  142.670   8.6561  119.809   10.106 22.86160 13.30656 
1 1 1   -2   33    7 o   20.419   9.1750  -4.2368   8.9602  -4.2368   8.9602   0.0000   0.0000   20.419   9.1750  ?   ?  0.000000 9.174975 
1 1 1   -2   33    8 o   76.262   9.4659   68.527   16.194   68.527   16.194   0.0000   0.0000   76.262   9.4659  ?   ?  0.000000 9.465936 
1 1 1   -2   33    9 o  103.948   9.4018  126.543   22.162  126.543   22.162   0.0000   0.0000  103.948   9.4018  ?   ?  0.000000 9.401788 
1 1 1   -2   33   10 o   64.752   6.6845   48.918   9.7801   55.523   13.982   42.590   13.686   68.550   9.1235   59.606   10.393 8.944286 13.82950 
1 1 1   -2   33   11 o   96.978   6.7946  109.206   15.010  134.729   23.871   92.516   19.304  107.068   9.8352   88.607   9.6594 18.46059 13.78532 
1 1 1   -2   33   13 o   82.118   6.6527   78.527   12.417   74.912   19.212   81.119   16.271   79.161   10.874   83.026   8.6769 -3.864784 13.91159 
1 1 1   -2   33   14 o  111.376   6.6576  144.186   16.921  163.024   26.208  130.721   22.158  117.533   9.8167  105.334   9.2707 12.19887 13.50231 
1 1 1   -2   33   15 o   88.630   6.9368   91.730   13.982  126.776   22.649   70.150   17.773  103.471   9.6601   76.496   10.404 26.97510 14.19745 
1 1 1   -2   33   16 o   31.685   12.093   8.7641   12.212   8.7641   12.212   0.0000   0.0000   31.685   12.093  ?   ?  0.000000 12.09322 
1 1 1   -2   33   17 o   67.601   12.217   56.339   18.236   56.339   18.236   0.0000   0.0000   67.601   12.217  ?   ?  0.000000 12.21677 
1 1 1   -2   33   18 o   40.125   12.913   19.329   13.488   19.329   13.488   0.0000   0.0000   40.125   12.913  ?   ?  0.000000 12.91255 
1 1 1   -2   33   20 o   43.648   9.8446   23.572   9.6151   23.572   9.6151   0.0000   0.0000   43.648   9.8446  ?   ?  0.000000 9.844645 
1 1 1   -2   34    1 o   63.312   6.6690   46.743   9.5341   54.608   13.082   37.835   13.923   68.144   8.5632   55.986   11.239 12.15706 14.12969 
1 1 1   -2   34    3 o   57.992   6.8403   39.340   8.9189   37.721   12.327   41.118   12.921   56.160   9.9381   58.690   9.9590 -2.529808 14.06939 
1 1 1   -2   34    4 o   65.416   10.339   50.993   14.990   0.0000   0.0000   50.993   14.990  ?   ?    65.416   10.339 0.000000 10.33906 
1 1 1   -2   34    5 o  207.892   7.2540  500.073   34.518  507.185   48.899  493.009   48.735  208.394   10.267  205.411   10.383 2.982941 14.60216 
1 1 1   -2   34    6 o   81.846   6.8967   77.918   12.820   91.313   18.439   65.385   17.836   88.171   9.2605   74.084   10.821 14.08666 14.24275 
1 1 1   -2   34    7 o   15.603   7.2711  -5.9111   6.3553  -8.3712   8.1893  -2.1859   10.077   17.362   8.1438   22.917   10.041 -5.554939 12.92837 
1 1 1   -2   34    8 o   89.295   9.5447   93.905   19.236   93.905   19.236   0.0000   0.0000   89.295   9.5447  ?   ?  0.000000 9.544682 
1 1 1   -2   34    9 o  134.296   9.4882  211.324   29.023  211.324   29.023   0.0000   0.0000  134.296   9.4882  ?   ?  0.000000 9.488194 
1 1 1   -2   34   10 o   86.571   7.2012   87.415   14.162   98.816   22.087   79.455   18.455   91.162   10.777   81.825   10.050 9.337479 14.73544 
1 1 1   -2   34   11 o   72.668   7.2363   61.832   11.895   75.863   19.831   53.947   14.866   79.520   11.187   67.175   9.9543 12.34463 14.97473 
1 1 1   -2   34   12 o   64.066   7.1636   48.217   10.341   47.816   16.183   48.494   13.444   62.605   11.706   63.683   9.4993 -1.078117 15.07520 
1 1 1   -2   34   13 o   98.220   8.8013  113.777   19.607   0.0000   0.0000  113.777   19.607  ?   ?    98.220   8.8013 0.000000 8.801263 
1 1 1   -2   34   14 o  135.098   6.7485  212.568   20.834  220.418   31.269  206.300   27.940  136.271   10.081  132.160   9.2809 4.111160 13.70256 
1 1 1   -2   34   15 o   65.248   7.4439   50.282   10.936   49.176   18.239   50.902   13.664   62.741   13.104   65.093   9.4312 -2.352013 16.14532 
1 1 1   -2   34   16 o   41.989   8.3233   21.389   7.7285   34.401   13.617   15.206   9.3869   52.592   11.606   35.467   10.675 17.12490 15.76871 
1 1 1   -2   34   17 o   72.299   11.731   64.441   18.777   64.441   18.777   0.0000   0.0000   72.299   11.731  ?   ?  0.000000 11.73081 
1 1 1   -2   34   18 o   78.569   11.860   76.317   20.697   76.317   20.697   0.0000   0.0000   78.569   11.860  ?   ?  0.000000 11.86011 
1 1 1   -2   34   19 o   47.234   13.436   28.520   15.239   28.520   15.239   0.0000   0.0000   47.234   13.436  ?   ?  0.000000 13.43609 
1 1 1   -2   34   20 o   30.506   9.6998   11.085   7.6281   11.085   7.6281   0.0000   0.0000   30.506   9.6998  ?   ?  0.000000 9.699755 
1 1 1   -2   35    1 o  101.855   6.2800  120.180   14.592  114.370   19.996  126.800   21.344   98.818   8.9227  104.062   9.0365 -5.243904 12.69932 
1 1 1   -2   35    2 o  107.929   6.3382  134.931   15.613  149.647   21.782  119.382   22.390  113.237   8.4520  100.738   9.8199 12.49911 12.95634 
1 1 1   -2   35    3 o   45.312   12.208   24.997   12.965   0.0000   0.0000   24.997   12.965  ?   ?    45.312   12.208 0.000000 12.20839 
1 1 1   -2   35    4 o  106.241   9.4929  132.551   22.877   0.0000   0.0000  132.551   22.877  ?   ?   106.241   9.4929 0.000000 9.492867 
1 1 1   -2   35    5 o   99.110   6.6873  114.076   15.105  106.517   21.457  121.502   21.267   94.981   10.004  101.720   9.2203 -6.738434 13.60515 
1 1 1   -2   35    6 f   42.139   9.5253   21.529   8.9846   21.724   12.990   21.351   12.440   42.459   12.504   42.049   12.196 0.4103966 17.46700 
1 1 1   -2   35    7 o  154.106   6.7760  275.443   23.880  244.541   33.677  306.695   33.867  144.083   10.263  161.860   9.1645 -17.77638 13.75919 
1 1 1   -2   35    8 o   77.173   6.9258   69.558   12.123   82.723   16.796   55.243   17.515   83.747   8.8840   67.466   11.751 16.28147 14.73148 
1 1 1   -2   35    9 o   44.267   14.908   22.631   17.905   22.631   17.905   0.0000   0.0000   44.267   14.908  ?   ?  0.000000 14.90846 
1 1 1   -2   35   10 o  125.932   10.299  188.104   29.473  188.104   29.473   0.0000   0.0000  125.932   10.299  ?   ?  0.000000 10.29893 
1 1 1   -2   35   11 o  138.449   6.8459  223.244   21.660  273.746   33.357  186.425   28.482  152.216   9.6085  125.348   9.9946 26.86807 13.86414 
1 1 1   -2   35   12 o   78.390   6.8055   71.974   12.109   74.719   18.767   70.016   15.849   78.702   10.677   76.637   9.2055 2.065361 14.09739 
1 1 1   -2   35   13 o  101.143   6.6384  119.488   15.307  136.883   23.606  106.867   20.108  107.190   9.7117   94.740   9.3812 12.45031 13.50272 
1 1 1   -2   35   14 o   24.952   9.6714   4.9342   7.8951   0.0000   0.0000   4.9342   7.8951  ?   ?    24.952   9.6714 0.000000 9.671361 
1 1 1   -2   35   15 o  113.582   6.6988  150.996   17.365  163.266   26.446  141.696   23.024  116.690   9.9818  108.974   9.3054 7.715431 13.64649 
1 1 1   -2   35   16 o  107.863   6.7545  136.467   16.618  176.520   26.317  109.904   21.432  121.422   9.5307   95.469   9.9378 25.95357 13.76931 
1 1 1   -2   35   17 o   53.687   12.867   36.831   15.630   36.831   15.630   0.0000   0.0000   53.687   12.867  ?   ?  0.000000 12.86727 
1 1 1   -2   35   18 o   61.908   9.5773   46.863   13.154   0.0000   0.0000   46.863   13.154  ?   ?    61.908   9.5773 0.000000 9.577318 
1 1 1   -2   35   19 o   55.757   13.297   40.432   16.756   40.432   16.756   0.0000   0.0000   55.757   13.297  ?   ?  0.000000 13.29685 
1 1 1   -2   35   20 o   79.074   13.032   80.301   22.801   80.301   22.801   0.0000   0.0000   79.074   13.032  ?   ?  0.000000 13.03204 
1 1 1   -2   36    1 f   53.088   7.3162   33.275   8.6675   38.177   11.694   27.300   12.911   56.466   9.3620   47.177   11.932 9.289001 15.16641 
1 1 1   -2   36    2 o   35.687   12.647   13.383   12.950   0.0000   0.0000   13.383   12.950  ?   ?    35.687   12.647 0.000000 12.64664 
1 1 1   -2   36    3 o   71.643   7.0046   60.047   11.357   54.982   15.234   66.384   17.041   67.773   10.114   74.559   10.240 -6.785645 14.39313 
1 1 1   -2   36    4 o  134.770   9.2791  213.438   28.493   0.0000   0.0000  213.438   28.493  ?   ?   134.770   9.2791 0.000000 9.279092 
1 1 1   -2   36    5 o   84.822   9.8263   85.508   18.754   0.0000   0.0000   85.508   18.754  ?   ?    84.822   9.8263 0.000000 9.826298 
1 1 1   -2   36    6 o   44.915   9.3768   24.497   9.3426   26.506   13.276   22.526   13.150   46.343   12.295   42.972   12.561 3.371540 17.57679 
1 1 1   -2   36    7 o  154.036   6.7375  275.951   23.734  253.880   33.654  297.791   33.477  146.423   10.088  159.041   9.2216 -12.61702 13.66737 
1 1 1   -2   36    8 o  127.137   7.0318  188.577   20.415  220.809   30.921  163.673   27.180  136.445   9.9540  117.268   10.212 19.17706 14.26093 
1 1 1   -2   36    9 o   14.344   7.0158 -14.4835   7.6840 -17.6917   14.961 -13.3341   8.9553   22.429   10.665   16.534   7.9648 5.894594 13.31088 
1 1 1   -2   36   10 o   38.034   13.761   15.376   15.418   15.376   15.418   0.0000   0.0000   38.034   13.761  ?   ?  0.000000 13.76130 
1 1 1   -2   36   11 f  124.598   6.9050  181.529   19.646  207.261   29.771  161.682   26.147  131.815   9.9251  116.355   9.8964 15.46036 14.01591 
1 1 1   -2   36   12 o   29.132   9.2687   9.9276   6.9643   20.124   11.609   4.1950   8.7046   40.358   11.803   25.155   10.031 15.20297 15.48978 
1 1 1   -2   36   13 o   51.354   8.0654   31.722   9.1824   15.815   14.575   42.191   11.824   37.691   13.411   59.081   9.0152 -21.39018 16.15929 
1 1 1   -2   36   14 o   56.505   10.018   39.209   12.502   0.0000   0.0000   39.209   12.502  ?   ?    56.505   10.018 0.000000 10.01838 
1 1 1   -2   36   15 o   99.821   6.6552  117.089   15.142  151.081   23.375   92.508   19.877  112.269   9.1617   87.247   10.126 25.02203 13.65538 
1 1 1   -2   36   16 o   26.636   8.5206   8.3117   5.8792  -3.8133   12.763   11.577   6.6238   24.700   11.035   30.790   8.8901 -6.089760 14.17094 
1 1 1   -2   36   17 o   61.264   7.4268   44.913   10.218   36.410   16.878   49.832   12.838   52.681   13.810   63.979   9.0013 -11.29816 16.48417 
1 1 1   -2   36   18 o   73.343   12.404   68.610   20.113   68.610   20.113   0.0000   0.0000   73.343   12.404  ?   ?  0.000000 12.40413 
1 1 1   -2   36   19 o   42.455   13.702   23.225   15.181   23.225   15.181   0.0000   0.0000   42.455   13.702  ?   ?  0.000000 13.70227 
1 1 1   -2   36   20 o   76.972   13.541   77.749   23.021   77.749   23.021   0.0000   0.0000   76.972   13.541  ?   ?  0.000000 13.54056 
1 1 1   -2   37    2 o   57.808   7.6809   39.605   9.9272   42.528   13.124   35.698   15.177   59.309   10.009   53.577   12.574 5.732616 16.07109 
1 1 1   -2   37    3 o   68.870   7.1857   55.782   11.178   53.512   15.181   58.470   16.521   66.572   10.278   69.506   10.712 -2.933403 14.84527 
1 1 1   -2   37    4 o   41.771   9.8826   21.403   9.3146   32.148   13.070   10.313   13.278   50.979   11.463   33.454   12.647 17.52468 17.06874 
1 1 1   -2   37    5 o   24.864   10.589   0.5776   10.594   0.0000   0.0000   0.5776   10.594  ?   ?    24.864   10.589 0.000000 10.58891 
1 1 1   -2   37    6 o   89.974   10.075   97.065   20.425   0.0000   0.0000   97.065   20.425  ?   ?    89.974   10.075 0.000000 10.07546 
1 1 1   -2   37    7 o   35.064   10.569   14.840   9.1973   10.260   15.697   17.235   11.349   34.901   13.606   37.823   11.806 -2.922123 18.01399 
1 1 1   -2   37    8 o   56.783   9.0038   38.914   11.330   28.615   17.796   45.934   14.692   47.775   14.762   61.167   10.876 -13.39178 18.33603 
1 1 1   -2   37    9 o   49.834   10.224   30.614   11.288   45.096   18.569   22.126   14.216   59.431   13.882   42.370   13.211 17.06062 19.16306 
1 1 1   -2   37   10 o   25.607   9.8885   5.4006   8.2308   12.200   12.716   0.4976   10.798   34.164   12.478   24.908   10.651 9.255743 16.40541 
1 1 1   -2   37   11 o  110.612   10.959  148.859   27.423  148.859   27.423   0.0000   0.0000  110.612   10.959  ?   ?  0.000000 10.95871 
1 1 1   -2   37   12 o   93.276   6.9070  102.476   14.664   97.523   21.907  106.497   19.740   89.217   10.940   94.111   9.2697 -4.893951 14.33894 
1 1 1   -2   37   13 o   98.623   6.7297  114.484   15.124  130.231   22.934  102.366   20.119  103.777   9.7542   91.948   9.6904 11.82942 13.74946 
1 1 1   -2   37   14 o   36.293   9.1569   16.358   7.6170   21.195   12.324   13.368   9.6892   40.964   12.209   33.463   10.958 7.501366 16.40528 
1 1 1   -2   37   15 o   18.158   7.9409  -1.0036   6.2764   0.0000   0.0000  -1.0036   6.2764  ?   ?    18.158   7.9409 0.000000 7.940911 
1 1 1   -2   37   16 o   40.567   8.3959   20.321   7.5504   32.727   12.100   12.411   9.6623   50.869   10.715   32.426   10.952 18.44278 15.32164 
1 1 1   -2   37   17 o   63.564   7.6467   48.678   10.919   66.359   18.123   38.602   13.681   72.502   11.270   54.995   11.232 17.50684 15.91104 
1 1 1   -2   37   19 o   60.601   13.710   49.179   18.600   49.179   18.600   0.0000   0.0000   60.601   13.710  ?   ?  0.000000 13.71040 
1 1 1   -2   38    1 o   22.036   9.4877  -0.3162   8.6771  -0.3162   8.6771   0.0000   0.0000   22.036   9.4877  ?   ?  0.000000 9.487665 
1 1 1   -2   38    2 o  115.467   8.9205  158.243   23.430  158.243   23.430   0.0000   0.0000  115.467   8.9205  ?   ?  0.000000 8.920491 
1 1 1   -2   38    3 o   17.113   7.8592  -4.8899   7.0344  -8.4894   9.4020  -0.3128   10.602   18.871   8.8106   24.288   10.472 -5.417358 13.68572 
1 1 1   -2   38    4 f   32.285   9.9001   12.487   8.0226   16.328   10.747   7.6531   12.057   36.775   11.490   30.585   11.924 6.190079 16.55898 
1 1 1   -2   38    5 o  134.733   6.6642  212.337   20.520  189.308   28.948  235.594   29.091  125.543   10.145  140.760   9.0634 -15.21744 13.60380 
1 1 1   -2   38    6 o   40.575   12.195   20.407   12.258   0.0000   0.0000   20.407   12.258  ?   ?    40.575   12.195 0.000000 12.19549 
1 1 1   -2   38    7 f   25.112   10.473   2.2711   10.020   0.0000   0.0000   2.2711   10.020  ?   ?    25.112   10.473 0.000000 10.47259 
1 1 1   -2   38    8 o   74.236   7.9557   65.680   13.328   96.455   20.338   42.516   17.645   89.160   10.130   57.466   13.606 31.69355 16.96290 
1 1 1   -2   38    9 o   16.044   7.5670  -7.7159   7.2427 -17.6007   14.271  -4.2869   8.4055   21.512   10.281   19.346   8.7713 2.165443 13.51416 
1 1 1   -2   38   10 o   82.054   7.3428   79.857   13.666  109.012   20.681   57.258   18.208   94.893   9.6405   67.333   12.247 27.56049 15.58630 
1 1 1   -2   38   11 o  119.276   6.9990  167.840   19.054  197.483   29.056  145.476   25.237  127.573   10.015  109.287   10.191 18.28562 14.28853 
1 1 1   -2   38   12 o   53.053   12.562   36.351   15.040   36.351   15.040   0.0000   0.0000   53.053   12.562  ?   ?  0.000000 12.56188 
1 1 1   -2   38   13 o   62.257   7.6180   46.577   10.646   43.995   16.126   48.572   14.174   58.398   12.428   62.494   10.249 -4.095596 16.10852 
1 1 1   -2   38   14 o   82.942   6.8321   81.684   12.876  106.750   19.828   63.408   16.931   93.544   9.3724   71.220   10.700 22.32304 14.22459 
1 1 1   -2   38   15 o   17.335   7.3070   0.6342   4.9585   1.1960   9.5008   0.4239   5.8129   23.587   10.036   18.457   7.8512 5.130758 12.74198 
1 1 1   -2   38   16 o   30.846   9.9495   11.558   8.0048   0.0000   0.0000   11.558   8.0048  ?   ?    30.846   9.9495 0.000000 9.949542 
1 1 1   -2   38   17 o   42.380   13.350   23.643   14.479   23.643   14.479   0.0000   0.0000   42.380   13.350  ?   ?  0.000000 13.34954 
1 1 1   -2   38   18 o   16.131   7.7904 -12.7490   8.6993 -12.7490   8.6993   0.0000   0.0000   16.131   7.7904  ?   ?  0.000000 7.790422 
1 1 1   -2   39    1 o   70.473   6.8187   58.655   10.879   61.193   15.041   55.871   15.753   71.063   9.4683   67.427   10.536 3.635391 14.16512 
1 1 1   -2   39    2 o   59.026   9.7604   42.668   12.746   42.668   12.746   0.0000   0.0000   59.026   9.7604  ?   ?  0.000000 9.760383 
1 1 1   -2   39    3 o   73.455   10.660   66.333   17.428   66.333   17.428   0.0000   0.0000   73.455   10.660  ?   ?  0.000000 10.66046 
1 1 1   -2   39    4 o   81.962   6.9210   79.330   12.883   64.642   17.863   95.250   18.597   72.238   11.145   88.884   9.2626 -16.64524 14.49141 
1 1 1   -2   39    5 o   57.403   8.6438   39.955   11.022   60.828   16.785   24.132   14.615   70.152   10.782   43.604   13.361 26.54761 17.16833 
1 1 1   -2   39    6 o   41.481   10.599   21.646   10.115   25.154   16.762   19.637   12.684   44.509   14.401   39.703   12.493 4.806511 19.06497 
1 1 1   -2   39    7 o   79.941   10.210   78.380   18.284   0.0000   0.0000   78.380   18.284  ?   ?    79.941   10.210 0.000000 10.20971 
1 1 1   -2   39    8 o   40.686   12.383   20.947   12.582   0.0000   0.0000   20.947   12.582  ?   ?    40.686   12.383 0.000000 12.38338 
1 1 1   -2   39    9 o   79.327   7.5073   75.090   13.490   89.054   21.000   65.280   17.602   84.599   11.095   72.337   10.957 12.26168 15.59375 
1 1 1   -2   39   10 o   96.164   7.1002  109.816   15.542  134.095   23.419   90.707   20.777  104.686   9.8752   85.383   10.860 19.30264 14.67854 
1 1 1   -2   39   11 o   47.262   9.4282   27.885   9.8567   37.597   15.331   21.041   12.869   53.618   12.674   40.526   12.559 13.09183 17.84237 
1 1 1   -2   39   12 f   34.799   12.410   14.093   12.487   14.093   12.487   0.0000   0.0000   34.799   12.410  ?   ?  0.000000 12.40967 
1 1 1   -2   39   13 o  119.192   10.693  177.165   28.908  177.165   28.908   0.0000   0.0000  119.192   10.693  ?   ?  0.000000 10.69331 
1 1 1   -2   39   14 o   31.635   9.4555   12.466   7.3840   8.0966   12.150   15.024   9.2981   30.203   11.912   34.552   10.669 -4.349306 15.99163 
1 1 1   -2   39   15 o   35.866   8.9301   16.225   7.3140   15.173   12.238   16.809   9.1225   35.309   12.312   36.277   10.420 -0.9680595 16.12946 
1 1 1   -2   39   17 o   78.294   11.463   78.915   19.965   78.915   19.965   0.0000   0.0000   78.294   11.463  ?   ?  0.000000 11.46318 
1 1 1   -2   40    1 o   80.944   6.7312   77.534   12.377   77.476   16.426   77.609   18.827   79.885   9.1335   79.193   10.639 0.6923370 14.02202 
1 1 1   -2   40    2 o   65.578   7.2449   51.345   10.710   46.902   14.226   57.157   16.272   61.338   10.494   67.668   10.857 -6.330456 15.09937 
1 1 1   -2   40    3 o   33.801   11.629   13.373   10.903   13.373   10.903   0.0000   0.0000   33.801   11.629  ?   ?  0.000000 11.62915 
1 1 1   -2   40    4 o   40.203   14.180   19.543   16.264   19.543   16.264   0.0000   0.0000   40.203   14.180  ?   ?  0.000000 14.17988 
1 1 1   -2   40    5 o   72.962   7.8499   63.958   12.924   52.217   20.241   72.038   16.792   62.608   14.403   76.552   9.7924 -13.94402 17.41641 
1 1 1   -2   40    6 o  103.628   7.1867  127.662   16.967  170.170   25.507   93.927   22.723  118.200   9.4932   86.214   11.807 31.98633 15.15025 
1 1 1   -2   40    7 o   41.387   10.514   21.827   9.9929   9.7279   16.135   29.356   12.728   33.915   13.611   47.619   11.736 -13.70454 17.97216 
1 1 1   -2   40    8 o   96.478   9.7469  114.511   21.262   0.0000   0.0000  114.511   21.262  ?   ?    96.478   9.7469 0.000000 9.746862 
1 1 1   -2   40    9 o   52.702   11.850   36.114   13.968   0.0000   0.0000   36.114   13.968  ?   ?    52.702   11.850 0.000000 11.85019 
1 1 1   -2   40   10 o   61.635   8.3674   46.478   11.518   70.438   17.542   28.323   15.270   74.856   10.512   45.975   13.562 28.88125 17.15876 
1 1 1   -2   40   11 o   69.488   8.0294   58.717   12.556   78.680   19.929   45.579   16.168   78.463   11.414   58.860   12.375 19.60302 16.83542 
1 1 1   -2   40   12 f   43.660   9.4533   24.156   9.1870   28.941   13.868   20.413   12.264   46.535   12.664   39.553   12.260 6.982018 17.62671 
1 1 1   -2   40   13 o   41.084   12.826   22.320   13.396   22.320   13.396   0.0000   0.0000   41.084   12.826  ?   ?  0.000000 12.82641 
1 1 1   -2   40   14 o   50.145   9.2099   31.607   10.197   34.166   14.920   29.363   13.969   50.343   12.877   46.741   12.706 3.602154 18.09087 
1 1 1   -2   40   15 o   57.229   12.833   44.100   16.420   44.100   16.420   0.0000   0.0000   57.229   12.833  ?   ?  0.000000 12.83333 
1 1 1   -2   40   16 o   63.473   12.522   53.929   17.574   53.929   17.574   0.0000   0.0000   63.473   12.522  ?   ?  0.000000 12.52222 
1 1 1   -2   41    1 o   51.309   7.7342   32.035   8.8147   30.370   11.635   34.279   13.504   48.748   10.705   51.405   11.721 -2.656033 15.87377 
1 1 1   -2   41    2 o   23.777   9.9688   2.1410   9.1520   7.8737   15.301  -1.0527   11.420   32.239   13.140   24.318   10.671 7.920561 16.92723 
1 1 1   -2   41    3 o   18.011   8.3140  -5.5651   8.0142   2.1486   12.690 -10.6826   10.336   27.152   11.577   18.967   8.9738 8.185040 14.64770 
1 1 1   -2   41    5 o   42.256   13.690   23.513   15.145   23.513   15.145   0.0000   0.0000   42.256   13.690  ?   ?  0.000000 13.69048 
1 1 1   -2   41    6 o   19.450   8.8092  -3.7681   8.4526  -3.6285   12.313  -3.8925   11.625   23.931   10.754   23.104   10.410 0.8268871 14.96709 
1 1 1   -2   41    7 o   58.172   12.417   44.734   16.055   0.0000   0.0000   44.734   16.055  ?   ?    58.172   12.417 0.000000 12.41744 
1 1 1   -2   41    8 o   93.157   7.3837  104.437   15.640  147.456   24.074   73.022   20.572  108.961   9.7403   74.596   12.470 34.36500 15.82299 
1 1 1   -2   41    9 o   46.697   12.828   29.406   14.152   0.0000   0.0000   29.406   14.152  ?   ?    46.697   12.828 0.000000 12.82803 
1 1 1   -2   41   10 f   36.059   10.834   16.755   9.6743   8.9237   16.021   21.250   12.137   32.828   13.421   40.107   12.153 -7.278519 18.10565 
1 1 1   -2   41   11 f   31.269   10.497   11.942   8.8767   32.922   14.135  -1.7188   11.406   49.489   12.467   23.761   10.535 25.72790 16.32236 
1 1 1   -2   41   12 o   53.971   8.8362   36.396   10.555   29.318   15.582   42.398   14.348   46.128   13.723   56.909   11.396 -10.78127 17.83765 
1 1 1   -2   41   13 f   21.218   8.9439   1.5070   7.4295 -12.8494   10.894   13.992   10.159   18.750   8.9666   33.412   11.229 -14.66203 14.37012 
1 1 1   -2   41   14 o   59.610   13.029   48.633   17.306   48.633   17.306   0.0000   0.0000   59.610   13.029  ?   ?  0.000000 13.02915 
1 1 1   -2   41   15 o   40.306   13.118   22.230   13.896   22.230   13.896   0.0000   0.0000   40.306   13.118  ?   ?  0.000000 13.11760 
1 1 1   -2   42    1 o   48.075   10.057   29.624   10.728   33.518   16.073   26.495   14.406   49.353   13.715   44.228   13.204 5.125553 19.03799 
1 1 1   -2   42    2 o   78.546   7.8761   75.094   13.991   75.800   21.514   74.577   18.417   75.470   12.898   76.390   10.819 -0.9196777 16.83475 
1 1 1   -2   42    3 o   50.159   10.470   32.501   11.650   44.855   18.148   23.843   15.193   56.903   14.008   42.049   13.718 14.85457 19.60636 
1 1 1   -2   42    4 o   30.477   10.708   10.963   9.2691   8.3010   16.310   12.232   11.265   32.580   13.454   32.385   11.757 0.1950073 17.86693 
1 1 1   -2   42    5 o   44.749   13.952   27.628   15.857   27.628   15.857   0.0000   0.0000   44.749   13.952  ?   ?  0.000000 13.95218 
1 1 1   -2   42    6 f  123.430   11.052  194.929   30.941  194.929   30.941   0.0000   0.0000  123.430   11.052  ?   ?  0.000000 11.05170 
1 1 1   -2   42    7 o   56.669   9.3212   40.504   11.689   48.432   18.588   35.319   15.033   59.021   13.959   50.870   12.880 8.151108 18.99305 
1 1 1   -2   42    8 o   88.975   7.6385   96.181   15.430  119.867   23.471   78.155   20.476   96.844   10.753   77.098   11.973 19.74545 16.09312 
1 1 1   -2   42    9 o   52.088   9.4688   34.474   10.890   29.552   16.636   38.165   14.406   45.901   14.288   53.372   12.059 -7.471695 18.69660 
1 1 1   -2   42   10 o   43.937   12.133   26.119   12.622   0.0000   0.0000   26.119   12.622  ?   ?    43.937   12.133 0.000000 12.13258 
1 1 1   -2   42   11 o   40.543   10.548   21.658   9.8962   31.049   14.945   14.324   13.206   47.199   13.265   34.403   12.690 12.79629 18.35768 
1 1 1   -2   42   12 o   14.065   6.7341  -7.9082   6.1827  -2.7307   9.1656 -12.2311   8.3751   20.617   9.2704   15.710   7.6010 4.906269 11.98810 
1 1 1   -2   42   13 f   41.727   13.109   24.337   13.971   24.337   13.971   0.0000   0.0000   41.727   13.109  ?   ?  0.000000 13.10927 
1 1 1   -2   42   14 o   40.134   12.927   22.401   13.515   22.401   13.515   0.0000   0.0000   40.134   12.927  ?   ?  0.000000 12.92685 
1 1 1   -2   43    1 o   97.607   9.9906  121.010   22.040   0.0000   0.0000  121.010   22.040  ?   ?    97.607   9.9906 0.000000 9.990606 
1 1 1   -2   43    2 o   42.812   10.917   24.353   10.747   21.430   15.756   26.896   14.695   39.840   13.964   43.924   13.385 -4.084000 19.34349 
1 1 1   -2   43    3 o   27.114   10.624   6.8725   9.6098  -9.7579   15.849   16.541   12.085   24.596   11.469   35.755   12.245 -11.15856 16.77748 
1 1 1   -2   43    4 o   40.285   10.954   21.557   10.380  -1.5771   16.824   35.775   13.189   28.228   12.637   51.807   11.414 -23.57895 17.02833 
1 1 1   -2   43    5 o   29.544   10.820   9.9577   9.5726   4.3557   15.913   13.134   11.983   30.078   12.898   33.083   12.108 -3.005030 17.69036 
1 1 1   -2   43    6 o   20.372   9.6535 -11.5380   12.051 -11.5380   12.051   0.0000   0.0000   20.372   9.6535  ?   ?  0.000000 9.653495 
1 1 1   -2   43    7 o   38.557   14.355   19.356   16.968   19.356   16.968   0.0000   0.0000   38.557   14.355  ?   ?  0.000000 14.35454 
1 1 1   -2   43    8 o   24.046   10.046   3.0649   9.2442   4.8705   15.233   2.0123   11.631   29.728   12.680   25.576   10.998 4.152285 16.78482 
1 1 1   -2   43    9 o   41.868   10.673   23.417   10.273   28.164   15.883   20.004   13.469   44.260   13.987   38.319   12.931 5.941513 19.04835 
1 1 1   -2   43   10 o   24.475   9.9357   4.5383   8.7069   4.1313   14.005   4.7948   11.116   28.345   12.126   26.606   11.058 1.738287 16.41062 
1 1 1   -2   43   11 o   49.455   12.325   34.136   13.923   0.0000   0.0000   34.136   13.923  ?   ?    49.455   12.325 0.000000 12.32528 
1 1 1   -2   43   12 o   31.407   12.225   11.068   12.656   11.068   12.656   0.0000   0.0000   31.407   12.225  ?   ?  0.000000 12.22501 
1 1 1   -2   43   13 o   44.355   13.331   28.444   14.647   28.444   14.647   0.0000   0.0000   44.355   13.331  ?   ?  0.000000 13.33130 
1 1 1   -2   44    1 o   42.156   11.560   24.271   11.504   28.812   17.977   21.121   14.972   44.263   14.938   39.123   13.619 5.139961 20.21466 
1 1 1   -2   44    2 o   20.486   9.6132  -8.8668   11.430   0.0000   0.0000  -8.8668   11.430  ?   ?    20.486   9.6132 0.000000 9.613194 
1 1 1   -2   44    3 o   46.210   10.693   28.547   11.103   40.254   16.557   18.983   14.966   52.975   13.574   37.580   13.563 15.39485 19.18899 
1 1 1   -2   44    4 o   56.717   9.3587   41.338   11.744   31.336   17.407   49.695   15.911   45.974   14.657   60.404   11.914 -14.43020 18.88789 
1 1 1   -2   44    5 o   55.706   9.9108   40.491   12.192   58.429   19.378   28.736   15.686   63.970   13.631   44.413   13.882 19.55731 19.45536 
1 1 1   -2   44    6 o   34.740   11.268   16.150   10.259   5.8303   16.974   22.089   12.877   30.802   13.266   39.671   12.601 -8.868437 18.29676 
1 1 1   -2   44    7 o   57.181   15.148   49.874   20.170   49.874   20.170   0.0000   0.0000   57.181   15.148  ?   ?  0.000000 15.14777 
1 1 1   -2   44    8 o   58.486   14.713   51.493   19.706   51.493   19.706   0.0000   0.0000   58.486   14.713  ?   ?  0.000000 14.71263 
1 1 1   -2   44    9 o   30.651   10.738   11.913   9.3158   13.283   16.271   11.246   11.362   33.936   13.652   30.811   11.687 3.125816 17.97128 
1 1 1   -2   44   10 o   33.624   13.307   13.444   15.209   13.444   15.209   0.0000   0.0000   33.624   13.307  ?   ?  0.000000 13.30687 
1 1 1   -2   44   11 o   36.058   12.741   17.778   13.134   17.778   13.134   0.0000   0.0000   36.058   12.741  ?   ?  0.000000 12.74050 
1 1 1   -2   45    1 o   27.750   10.142   9.1710   8.4030   12.698   10.750   3.6309   13.473   31.555   11.480   27.281   11.785 4.273998 16.45220 
1 1 1   -2   45    2 o   30.476   10.742   11.871   9.3332   5.0922   14.834   16.313   12.008   28.844   12.412   34.628   12.186 -5.783728 17.39423 
1 1 1   -2   45    3 o   52.449   13.505   40.791   16.336   0.0000   0.0000   40.791   16.336  ?   ?    52.449   13.505 0.000000 13.50540 
1 1 1   -2   45    4 o   44.848   11.168   27.938   11.438   34.498   18.172   23.635   14.719   46.808   14.981   40.050   13.517 6.758205 20.17774 
1 1 1   -2   45    5 o   33.260   11.285   14.906   10.259   14.310   16.790   15.261   12.959   34.308   13.844   33.918   12.561 0.3901482 18.69309 
1 1 1   -2   45    6 o   32.756   11.313   14.346   10.321   29.663   16.911   5.2542   13.029   43.798   14.483   27.733   11.774 16.06565 18.66515 
1 1 1   -2   45    7 o   14.608   7.1891 -15.8213   8.4651  -5.7594   14.506 -21.0175   10.424   24.119   11.152   15.710   7.7768 8.409066 13.59568 
1 1 1   -2   45    8 o   25.747   11.563  -0.8929   14.214  -0.8929   14.214   0.0000   0.0000   25.747   11.563  ?   ?  0.000000 11.56349 
1 1 1   -2   45    9 o   37.288   14.319   19.345   17.191   19.345   17.191   0.0000   0.0000   37.288   14.319  ?   ?  0.000000 14.31909 
1 1 1   -2   46    1 o   29.930   10.077   11.871   8.1809   12.803   11.226   10.817   11.946   31.314   11.673   30.126   11.833 1.187990 16.62144 
1 1 1   -2   46    2 o   19.953   8.9111  -1.2577   8.3136  -6.2493   11.175   4.9282   12.441   20.737   9.6563   26.879   11.462 -6.142502 14.98714 
1 1 1   -2   46    3 o   19.459   8.9883  -4.8001   9.3892   0.0001   16.012  -7.3155   11.591   27.038   12.197   20.777   9.7272 6.261967 15.60082 
1 1 1   -2   46    4 o   23.690   10.609  -0.8019   11.868   0.0000   0.0000  -0.8019   11.868  ?   ?    23.690   10.609 0.000000 10.60863 
1 1 1   -2   46    5 o   26.263   11.186   4.3464   11.825   0.0000   0.0000   4.3464   11.825  ?   ?    26.263   11.186 0.000000 11.18587 
1 1 1   -1  -48    1 o   42.698   10.386   26.472   10.067   40.028   14.548   14.019   13.944   50.300   12.635   31.386   12.634 18.91439 17.86771 
1 1 1   -1  -48    2 o   24.029   9.8425   5.6909   8.6373   11.610   12.589   0.4268   11.872   29.580   11.969   23.349   10.520 6.230789 15.93575 
1 1 1   -1  -48    3 o   24.711   10.968   2.8113   12.394   2.8113   12.394   0.0000   0.0000   24.711   10.968  ?   ?  0.000000 10.96763 
1 1 1   -1  -48    4 f   32.007   12.748   15.592   14.045   15.592   14.045   0.0000   0.0000   32.007   12.748  ?   ?  0.000000 12.74831 
1 1 1   -1  -48    5 o   25.389   10.281   7.3214   9.2970  -0.4763   14.032   13.423   12.412   24.228   11.117   30.406   12.025 -6.177689 16.37654 
1 1 1   -1  -48    6 o   21.432   9.6042   0.2979   9.7459   23.041   13.811 -22.2633   13.755   36.718   13.055   18.070   8.9430 18.64785 15.82473 
1 1 1   -1  -48    7 o   34.915   11.291   19.100   10.304   16.928   15.837   20.695   13.570   32.437   13.312   34.986   12.871 -2.548935 18.51661 
1 1 1   -1  -48    8 o   41.569   13.674   31.099   15.080   0.0000   0.0000   31.099   15.080  ?   ?    41.569   13.674 0.000000 13.67366 
1 1 1   -1  -48    9 o   31.808   10.659   15.465   9.1529   21.594   12.558   8.5210   13.368   35.697   12.470   27.400   11.786 8.296759 17.15876 
1 1 1   -1  -47    1 o   34.959   10.667   17.795   9.3284   14.286   13.662   20.861   12.768   31.895   12.615   36.518   12.584 -4.623812 17.81843 
1 1 1   -1  -47    2 o   47.374   10.545   32.201   11.158   36.065   15.434   27.972   16.149   46.833   13.585   40.446   14.140 6.386517 19.60842 
1 1 1   -1  -47    3 o   24.512   10.204   5.3485   9.4884   18.655   13.148  -9.1111   13.706   34.655   12.683   21.519   10.225 13.13673 16.29147 
1 1 1   -1  -47    4 o   29.868   11.362   12.288   10.757   11.476   16.585   12.878   14.132   30.826   13.192   30.930   12.620 -0.1033802 18.25611 
1 1 1   -1  -47    5 f   16.205   8.0637 -23.6121   11.788 -23.6121   11.788   0.0000   0.0000   16.205   8.0637  ?   ?  0.000000 8.063699 
1 1 1   -1  -47    6 o   22.944   9.8392   3.3600   9.2623   10.737   14.192  -2.1133   12.225   29.558   12.405   22.576   10.365 6.981913 16.16532 
1 1 1   -1  -47    7 o   35.538   10.657   18.854   9.3684   16.941   13.024   20.906   13.486   32.985   12.513   35.693   12.876 -2.708725 17.95450 
1 1 1   -1  -47    8 o   45.839   10.317   30.632   10.579   20.395   15.465   39.636   14.503   34.782   13.521   49.486   12.716 -14.70348 18.56105 
1 1 1   -1  -47   10 o   21.311   9.2070   2.4757   8.2261  -0.4816   11.794   5.2772   11.479   22.587   10.299   25.093   10.859 -2.506205 14.96573 
1 1 1   -1  -47   11 o   43.642   10.157   28.124   9.9707   35.418   14.131   20.891   14.071   45.699   12.918   34.749   13.045 10.94991 18.35829 
1 1 1   -1  -47   12 o   40.842   13.467   30.111   14.626   0.0000   0.0000   30.111   14.626  ?   ?    40.842   13.467 0.000000 13.46740 
1 1 1   -1  -47   13 o   33.276   10.802   17.317   9.4259   13.787   13.275   20.907   13.386   30.035   12.240   34.610   12.775 -4.574474 17.69250 
1 1 1   -1  -47   14 o   38.079   10.762   22.685   9.8095   16.864   13.873   28.505   13.873   31.710   12.657   39.763   13.116 -8.053226 18.22725 
1 1 1   -1  -47   15 o   37.660   13.336   26.481   14.396   26.481   14.396   0.0000   0.0000   37.660   13.336  ?   ?  0.000000 13.33556 
1 1 1   -1  -46    1 o   22.567   9.6280   2.5123   8.7868  -2.1654   14.050   5.5173   11.261   24.640   11.237   26.281   11.041 -1.641123 15.75327 
1 1 1   -1  -46    2 o   18.008   8.4820  -7.1235   9.0464   0.8748   13.363 -13.8898   12.291   25.360   11.314   19.266   9.2933 6.093946 14.64116 
1 1 1   -1  -46    3 o   24.806   10.443   4.4422   10.107   3.9762   15.614   4.7783   13.260   28.053   12.387   27.069   11.692 0.9846821 17.03355 
1 1 1   -1  -46    4 o   24.798   11.186  -0.4461   13.465  -0.4461   13.465   0.0000   0.0000   24.798   11.186  ?   ?  0.000000 11.18582 
1 1 1   -1  -46    5 o   35.260   10.780   17.752   9.5208   30.150   13.798   6.4867   13.154   44.196   12.852   27.754   11.808 16.44248 17.45319 
1 1 1   -1  -46    7 o   27.720   10.233   9.8460   8.5894  -1.3739   12.141   21.091   12.154   23.200   10.528   37.191   12.277 -13.99091 16.17306 
1 1 1   -1  -46    8 o   14.678   7.2556 -17.0812   8.9607 -17.0812   8.9607   0.0000   0.0000   14.678   7.2556  ?   ?  0.000000 7.255628 
1 1 1   -1  -46    9 o   16.833   7.8606  -4.9117   7.4893  -1.8618   10.536  -8.0261   10.647   21.470   9.7680   19.158   9.0771 2.311655 13.33445 
1 1 1   -1  -46   10 o   37.952   13.012   23.494   13.647   0.0000   0.0000   23.494   13.647  ?   ?    37.952   13.012 0.000000 13.01230 
1 1 1   -1  -46   11 o   18.578   8.8511  -8.6412   10.407   0.0000   0.0000  -8.6412   10.407  ?   ?    18.578   8.8511 0.000000 8.851144 
1 1 1   -1  -46   12 o   37.422   10.493   20.820   9.3628   27.649   13.239   13.987   13.243   40.895   12.748   30.975   12.365 9.920132 17.75989 
1 1 1   -1  -46   13 o   26.245   10.157   8.8457   8.6972   14.894   12.228   2.6540   12.372   31.280   12.060   24.424   10.892 6.856457 16.25028 
1 1 1   -1  -46   14 o   22.223   10.169  -0.9684   11.631  -0.9684   11.631   0.0000   0.0000   22.223   10.169  ?   ?  0.000000 10.16876 
1 1 1   -1  -46   15 o   20.913   9.1139   2.0768   8.2057   7.3196   11.369  -3.6252   11.856   25.928   11.003   21.235   9.9077 4.693182 14.80621 
1 1 1   -1  -46   16 o   21.416   9.9358  -2.4589   11.662  -2.4589   11.662   0.0000   0.0000   21.416   9.9358  ?   ?  0.000000 9.935774 
1 1 1   -1  -46   17 o   29.815   12.195   13.877   13.237   13.877   13.237   0.0000   0.0000   29.815   12.195  ?   ?  0.000000 12.19518 
1 1 1   -1  -45    1 o   21.528   9.7687  -3.0391   10.453   0.0000   0.0000  -3.0391   10.453  ?   ?    21.528   9.7687 0.000000 9.768703 
1 1 1   -1  -45    2 o   19.334   9.2511 -12.2019   11.628   0.0000   0.0000 -12.2019   11.628  ?   ?    19.334   9.2511 0.000000 9.251063 
1 1 1   -1  -45    3 o   33.437   10.703   15.179   9.2761   5.5755   13.802   23.089   12.527   28.334   12.077   39.957   12.392 -11.62336 17.30357 
1 1 1   -1  -45    4 o   22.491   9.6699   1.7172   8.9894   9.0962   12.097  -7.3824   13.434   29.332   11.781   22.577   10.538 6.754932 15.80639 
1 1 1   -1  -45    5 o   58.076   8.6286   43.536   11.139   34.984   15.533   52.590   15.983   48.038   13.531   61.125   11.834 -13.08641 17.97606 
1 1 1   -1  -45    6 o   41.759   12.916   26.041   13.619   26.041   13.619   0.0000   0.0000   41.759   12.916  ?   ?  0.000000 12.91572 
1 1 1   -1  -45    7 o   37.870   13.423   21.379   14.588   21.379   14.588   0.0000   0.0000   37.870   13.423  ?   ?  0.000000 13.42257 
1 1 1   -1  -45    8 o   47.304   12.914   33.702   14.393   33.702   14.393   0.0000   0.0000   47.304   12.914  ?   ?  0.000000 12.91352 
1 1 1   -1  -45   10 o   22.917   9.4803   3.9572   8.1179  -0.9143   11.548   8.7158   11.414   23.123   10.401   28.268   11.412 -5.144857 15.44054 
1 1 1   -1  -45   11 o   24.375   9.7830   5.7986   8.3353   9.1990   11.897   2.5197   11.682   28.659   11.621   24.765   10.832 3.894285 15.88674 
1 1 1   -1  -45   12 o   50.034   13.083   39.123   15.173   0.0000   0.0000   39.123   15.173  ?   ?    50.034   13.083 0.000000 13.08285 
1 1 1   -1  -45   13 o   29.258   10.548   11.624   9.0477   1.4034   12.758   21.964   12.833   24.733   11.043   37.451   12.621 -12.71784 16.77032 
1 1 1   -1  -45   14 o   21.029   9.1412   1.5296   8.2111   3.7733   11.419  -0.8728   11.816   24.791   10.778   22.884   10.385 1.907036 14.96708 
1 1 1   -1  -45   15 o   24.691   9.7037   7.0449   8.0374   4.2800   10.448   11.053   12.580   24.253   10.426   29.182   11.907 -4.928764 15.82640 
1 1 1   -1  -45   16 o   23.960   9.4740   6.5335   7.7033   13.426   9.9021  -4.0322   12.260   30.214   11.014   21.672   10.099 8.541903 14.94364 
1 1 1   -1  -45   17 o   15.836   7.7948 -15.9537   9.9692 -15.9537   9.9692   0.0000   0.0000   15.836   7.7948  ?   ?  0.000000 7.794772 
1 1 1   -1  -45   18 o   29.684   12.101   13.160   12.981   13.160   12.981   0.0000   0.0000   29.684   12.101  ?   ?  0.000000 12.10135 
1 1 1   -1  -45   19 o   49.989   13.575   44.723   15.954   44.723   15.954   0.0000   0.0000   49.989   13.575  ?   ?  0.000000 13.57465 
1 1 1   -1  -44    1 o   58.409   8.8245   43.508   11.448   56.201   16.134   30.639   16.246   64.579   11.310   45.483   14.113 19.09613 18.08580 
1 1 1   -1  -44    2 o   59.162   12.765   49.346   16.804   0.0000   0.0000   49.346   16.804  ?   ?    59.162   12.765 0.000000 12.76498 
1 1 1   -1  -44    3 o   39.951   12.878   22.689   13.412   0.0000   0.0000   22.689   13.412  ?   ?    39.951   12.878 0.000000 12.87823 
1 1 1   -1  -44    4 o   77.150   7.2747   73.360   12.714   75.722   18.060   71.039   17.903   75.461   10.743   72.752   11.084 2.708466 15.43588 
1 1 1   -1  -44    5 o   60.548   12.075   50.994   16.172   50.994   16.172   0.0000   0.0000   60.548   12.075  ?   ?  0.000000 12.07498 
1 1 1   -1  -44    6 o   16.955   7.8511  -4.7105   7.2292  -7.2956   10.413  -2.3057   10.044   19.767   9.2431   21.506   9.6844 -1.739647 13.38745 
1 1 1   -1  -44    7 o   55.826   8.5651   39.932   10.612   29.464   15.247   49.768   14.780   44.358   13.656   60.453   11.072 -16.09473 17.58121 
1 1 1   -1  -44    9 f   47.566   12.953   33.477   14.502   33.477   14.502   0.0000   0.0000   47.566   12.953  ?   ?  0.000000 12.95267 
1 1 1   -1  -44   10 o   65.329   7.9664   54.150   11.684   42.679   16.783   64.940   16.277   52.984   13.712   69.226   10.593 -16.24179 17.32737 
1 1 1   -1  -44   11 f   31.448   10.491   13.334   8.8690   22.880   12.644   4.0864   12.444   39.383   12.484   26.462   11.377 12.92067 16.89033 
1 1 1   -1  -44   12 o   25.942   10.052   7.3620   8.5265   7.6955   12.175   7.0410   11.944   28.209   11.634   27.695   11.482 0.5138054 16.34593 
1 1 1   -1  -44   13 o   34.317   12.592   16.794   12.974   0.0000   0.0000   16.794   12.974  ?   ?    34.317   12.592 0.000000 12.59198 
1 1 1   -1  -44   14 o   19.830   8.6484   0.4869   7.4006   1.3821   9.5606  -0.8513   11.689   22.524   9.8263   23.245   10.459 -0.7216492 14.35113 
1 1 1   -1  -44   15 o   25.206   9.9157   6.8659   8.3996   13.477   11.960   0.4315   11.799   31.459   11.977   23.794   10.622 7.665079 16.00880 
1 1 1   -1  -44   16 o   19.113   8.4426  -0.1709   7.2589   4.6879   9.2694  -7.8754   11.672   24.067   10.057   20.273   9.5749 3.794405 13.88636 
1 1 1   -1  -44   17 o   18.131   8.3968  -4.0960   8.2733 -11.8213   11.420   4.4363   12.002   18.691   9.0013   25.541   11.077 -6.850319 14.27353 
1 1 1   -1  -44   18 o   34.363   10.966   17.818   9.7426   28.141   13.681   7.1973   13.877   41.125   12.980   27.548   11.930 13.57726 17.62925 
1 1 1   -1  -44   19 o   30.094   12.199   12.990   13.105   12.990   13.105   0.0000   0.0000   30.094   12.199  ?   ?  0.000000 12.19944 
1 1 1   -1  -44   20 o   21.480   9.5849   0.9704   9.5970   0.9704   9.5970   0.0000   0.0000   21.480   9.5849  ?   ?  0.000000 9.584873 
1 1 1   -1  -43    1 o   28.039   9.7307   9.3535   7.6401  -2.3688   12.587   16.191   9.6135   24.366   10.917   35.168   10.847 -10.80199 15.38985 
1 1 1   -1  -43    2 o   69.309   7.7047   59.016   12.035   47.537   17.482   69.356   16.593   58.373   13.355   73.525   10.112 -15.15219 16.75081 
1 1 1   -1  -43    3 o   77.718   10.455   78.028   18.155   0.0000   0.0000   78.028   18.155  ?   ?    77.718   10.455 0.000000 10.45475 
1 1 1   -1  -43    5 o   32.611   11.984   12.879   11.758   0.0000   0.0000   12.879   11.758  ?   ?    32.611   11.984 0.000000 11.98368 
1 1 1   -1  -43    6 o   29.101   10.186   10.256   8.3809   13.322   12.122   7.4494   11.600   33.004   12.161   28.672   11.529 4.331861 16.75759 
1 1 1   -1  -43    7 o   32.842   12.152   13.200   12.124   0.0000   0.0000   13.200   12.124  ?   ?    32.842   12.152 0.000000 12.15153 
1 1 1   -1  -43    8 o   93.319   6.9430  105.989   14.747   93.918   21.220  117.264   20.508   83.973   11.310   95.882   9.4531 -11.90874 14.74062 
1 1 1   -1  -43    9 f   37.926   10.446   19.342   9.3708   19.744   13.460   18.965   13.054   37.755   12.924   37.149   12.727 0.6057472 18.13795 
1 1 1   -1  -43   10 o   63.827   12.625   57.210   17.819   57.210   17.819   0.0000   0.0000   63.827   12.625  ?   ?  0.000000 12.62537 
1 1 1   -1  -43   11 o   23.921   9.6766   4.6454   8.2252   7.4389   11.782   1.9899   11.488   28.353   11.540   25.014   10.843 3.339108 15.83539 
1 1 1   -1  -43   12 o   30.869   10.452   12.464   8.8002   19.878   12.531   5.2476   12.362   37.398   12.470   27.314   11.526 10.08322 16.98142 
1 1 1   -1  -43   13 o   60.588   7.8908   46.449   10.700   37.008   16.023   54.046   14.374   49.402   13.680   63.535   10.215 -14.13327 17.07346 
1 1 1   -1  -43   14 o   41.064   13.076   25.336   13.859   0.0000   0.0000   25.336   13.859  ?   ?    41.064   13.076 0.000000 13.07641 
1 1 1   -1  -43   15 o   42.391   12.217   26.544   12.521   0.0000   0.0000   26.544   12.521  ?   ?    42.391   12.217 0.000000 12.21740 
1 1 1   -1  -43   16 f   39.688   10.713   22.301   9.9724   1.8333   14.108   42.744   14.099   26.290   11.683   54.584   11.624 -28.29336 16.48031 
1 1 1   -1  -43   17 o   21.309   9.2891   0.9803   8.5297   2.3123   11.887  -0.4338   12.247   24.867   10.900   23.860   10.723 1.006680 15.29058 
1 1 1   -1  -43   18 f   21.066   8.9914   2.0684   7.6689   0.0000   11.944   3.5192   10.003   23.684   10.621   23.991   10.255 -0.3067436 14.76420 
1 1 1   -1  -43   19 o   32.361   10.822   15.078   9.4356   14.130   13.212   16.065   13.480   31.767   12.454   33.052   12.683 -1.284740 17.77540 
1 1 1   -1  -43   20 o   34.307   12.896   18.537   13.763   18.537   13.763   0.0000   0.0000   34.307   12.896  ?   ?  0.000000 12.89649 
1 1 1   -1  -43   21 o   49.039   13.696   41.251   15.986   41.251   15.986   0.0000   0.0000   49.039   13.696  ?   ?  0.000000 13.69625 
1 1 1   -1  -42    1 o   85.939   6.6299   88.206   12.961   73.843   19.066  100.546   17.672   75.762   11.324   90.572   8.6147 -14.81046 14.22872 
1 1 1   -1  -42    2 o   66.395   7.1235   53.194   10.673   52.686   16.044   53.597   14.295   63.736   11.399   65.220   9.8695 -1.484020 15.07801 
1 1 1   -1  -42    3 o   43.247   12.658   25.093   13.346   25.093   13.346   0.0000   0.0000   43.247   12.658  ?   ?  0.000000 12.65793 
1 1 1   -1  -42    4 o   66.742   7.4467   54.055   11.200   74.409   16.149   35.194   15.546   77.311   9.2984   50.775   13.226 26.53593 16.16739 
1 1 1   -1  -42    5 o   71.879   10.538   65.937   16.849   0.0000   0.0000   65.937   16.849  ?   ?    71.879   10.538 0.000000 10.53787 
1 1 1   -1  -42    6 o   37.104   10.182   17.838   8.9215   29.967   12.943   6.8604   12.314   47.319   11.935   29.193   11.829 18.12531 16.80399 
1 1 1   -1  -42    7 o  100.924   6.7963  122.241   15.632  101.947   22.484  141.230   21.749   88.718   11.312  106.785   8.9674 -18.06660 14.43523 
1 1 1   -1  -42    8 o   71.183   7.5238   61.800   12.092   59.592   17.475   63.828   16.749   67.128   11.786   70.289   10.734 -3.161003 15.94130 
1 1 1   -1  -42    9 o   24.813   9.8139   5.2508   8.2680 -10.8731   12.054   19.579   11.362   20.601   9.7301   38.287   11.790 -17.68514 15.28625 
1 1 1   -1  -42   10 o   23.541   9.6336   3.6594   8.2646   4.6479   11.698   2.6744   11.678   27.133   11.315   25.995   11.095 1.138000 15.84751 
1 1 1   -1  -42   11 o   25.068   10.873   1.2804   11.566   1.2804   11.566   0.0000   0.0000   25.068   10.873  ?   ?  0.000000 10.87332 
1 1 1   -1  -42   12 o   49.813   11.813   34.057   13.284   34.057   13.284   0.0000   0.0000   49.813   11.813  ?   ?  0.000000 11.81279 
1 1 1   -1  -42   13 o   42.730   10.202   24.362   9.8546   23.945   14.056   24.766   13.820   40.972   13.182   41.665   13.031 -0.6929283 18.53516 
1 1 1   -1  -42   14 o   22.927   9.5794   2.9698   8.4071  -0.8791   11.833   6.8928   11.946   23.966   10.672   28.210   11.568 -4.244606 15.73847 
1 1 1   -1  -42   16 o   18.626   8.9322 -12.1144   10.974   0.0000   0.0000 -12.1144   10.974  ?   ?    18.626   8.9322 0.000000 8.932208 
1 1 1   -1  -42   17 o   19.666   8.6441  -0.2264   7.5226   0.4526   9.6610  -1.2720   11.989   22.312   9.8020   23.566   10.599 -1.253773 14.43668 
1 1 1   -1  -42   18 o   66.380   8.1584   56.544   12.154   74.451   17.211   38.732   17.165   73.917   10.448   49.175   14.345 24.74180 17.74621 
1 1 1   -1  -42   19 o   45.290   9.6044   27.912   9.6622   32.739   14.466   24.023   12.983   46.040   13.089   39.740   12.656 6.300770 18.20714 
1 1 1   -1  -42   20 o   45.254   9.5689   28.001   9.6162   35.844   14.722   22.164   12.700   48.050   13.037   38.091   12.549 9.959877 18.09495 
1 1 1   -1  -42   21 o   23.848   10.681   0.4700   12.034   0.4700   12.034   0.0000   0.0000   23.848   10.681  ?   ?  0.000000 10.68073 
1 1 1   -1  -42   22 o   45.085   13.464   33.689   14.976   33.689   14.976   0.0000   0.0000   45.085   13.464  ?   ?  0.000000 13.46385 
1 1 1   -1  -42   23 o   47.179   13.710   38.327   15.707   38.327   15.707   0.0000   0.0000   47.179   13.710  ?   ?  0.000000 13.71019 
1 1 1   -1  -41    1 o  148.761   9.8703  271.372   33.470  271.372   33.470   0.0000   0.0000  148.761   9.8703  ?   ?  0.000000 9.870289 
1 1 1   -1  -41    2 o   29.957   11.641   8.2445   11.461   8.2445   11.461   0.0000   0.0000   29.957   11.641  ?   ?  0.000000 11.64112 
1 1 1   -1  -41    3 o  102.638   6.5652  124.804   15.366  122.253   22.399  127.072   21.120   99.532   9.9500  102.059   9.1232 -2.527008 13.49942 
1 1 1   -1  -41    4 o   27.670   11.187   5.4501   10.987   0.0000   0.0000   5.4501   10.987  ?   ?    27.670   11.187 0.000000 11.18713 
1 1 1   -1  -41    5 o   17.839   8.2259  -5.3486   7.8162  -8.5628   10.516  -1.3811   11.683   19.969   9.3216   24.408   10.749 -4.438574 14.22779 
1 1 1   -1  -41    6 o   69.700   10.588   61.272   16.386   0.0000   0.0000   61.272   16.386  ?   ?    69.700   10.588 0.000000 10.58763 
1 1 1   -1  -41    7 o   39.848   10.173   20.343   9.3241   24.705   13.487   16.349   12.905   43.194   12.747   36.435   12.646 6.758816 17.95566 
1 1 1   -1  -41    8 o   59.074   8.3294   42.862   10.967   37.076   15.718   48.351   15.310   52.486   13.104   61.204   11.329 -8.717793 17.32247 
1 1 1   -1  -41    9 o   23.760   9.7009   3.4883   8.3569  -0.0002   11.832   6.9615   11.806   25.087   10.938   29.065   11.650 -3.977917 15.98043 
1 1 1   -1  -41   10 o   58.923   8.4331   42.894   11.067   48.610   15.945   37.581   15.372   60.815   11.863   52.743   12.837 8.071793 17.47925 
1 1 1   -1  -41   11 o   33.766   12.528   13.227   12.902   0.0000   0.0000   13.227   12.902  ?   ?    33.766   12.528 0.000000 12.52762 
1 1 1   -1  -41   12 o   46.567   13.102   29.874   14.571   29.874   14.571   0.0000   0.0000   46.567   13.102  ?   ?  0.000000 13.10153 
1 1 1   -1  -41   13 o   37.068   13.005   17.855   13.669   17.855   13.669   0.0000   0.0000   37.068   13.005  ?   ?  0.000000 13.00536 
1 1 1   -1  -41   14 o   18.024   8.2861  -4.6004   7.8473 -15.8910   11.088   6.7312   11.108   17.962   8.7034   27.982   11.271 -10.02024 14.24063 
1 1 1   -1  -41   15 o   58.012   8.4910   42.362   10.958   50.760   15.600   34.183   15.395   61.487   11.490   48.937   13.354 12.54996 17.61642 
1 1 1   -1  -41   16 o   41.982   9.8585   23.321   9.3249   23.664   12.382   22.871   14.174   41.124   12.233   40.155   13.259 0.9697838 18.03977 
1 1 1   -1  -41   17 o   18.856   9.0064 -11.6132   10.917   0.0000   0.0000 -11.6132   10.917  ?   ?    18.856   9.0064 0.000000 9.006398 
1 1 1   -1  -41   18 o   65.773   8.2407   54.858   12.153   60.349   17.118   49.277   17.258   65.999   11.745   58.077   13.255 7.921741 17.71002 
1 1 1   -1  -41   19 o   36.425   9.7433   17.984   8.2943   18.962   12.058   17.106   11.427   36.436   12.234   34.945   11.909 1.490276 17.07332 
1 1 1   -1  -41   20 o   25.069   9.6584   6.7913   7.8391   1.3680   12.381   10.421   10.128   25.003   11.036   29.134   11.038 -4.130964 15.60878 
1 1 1   -1  -41   21 o   25.375   9.1406   7.8428   6.7929  -7.3683   10.455   18.955   8.9360   19.463   9.1521   36.818   10.224 -17.35540 13.72205 
1 1 1   -1  -41   22 f   36.307   10.334   18.643   9.0127   1.3955   13.991   30.876   11.783   25.829   11.546   46.209   11.234 -20.38002 16.10940 
1 1 1   -1  -41   23 f   21.832   10.131  -4.6983   12.137  -4.6983   12.137   0.0000   0.0000   21.832   10.131  ?   ?  0.000000 10.13134 
1 1 1   -1  -41   24 o   46.280   13.815   36.067   15.770   36.067   15.770   0.0000   0.0000   46.280   13.815  ?   ?  0.000000 13.81503 
1 1 1   -1  -40    1 o   87.566   6.7578   90.564   13.461   75.612   20.197  102.514   18.055   77.711   11.700   92.367   8.6266 -14.65649 14.53620 
1 1 1   -1  -40    2 o  124.627   9.6030  187.929   27.225  187.929   27.225   0.0000   0.0000  124.627   9.6030  ?   ?  0.000000 9.603047 
1 1 1   -1  -40    4 o   50.107   8.8591   30.815   9.8040   30.997   14.509   30.662   13.300   48.903   12.797   48.889   11.965 0.1363754E-01 17.51915 
1 1 1   -1  -40    5 o   52.755   9.5654   34.449   11.142   34.427   16.044   34.469   15.486   51.253   13.478   51.412   13.103 -0.1584892 18.79769 
1 1 1   -1  -40    6 o   33.655   10.441   13.914   8.8930   15.707   12.795   12.238   12.369   36.379   12.594   33.575   12.299 2.804089 17.60347 
1 1 1   -1  -40    7 o  101.721   9.5246  126.061   21.952   0.0000   0.0000  126.061   21.952  ?   ?   101.721   9.5246 0.000000 9.524580 
1 1 1   -1  -40    8 f  115.383   9.4619  162.143   24.808   0.0000   0.0000  162.143   24.808  ?   ?   115.383   9.4619 0.000000 9.461934 
1 1 1   -1  -40    9 f   77.214   7.4206   71.400   12.974   59.163   18.555   83.104   18.146   67.694   12.414   82.088   9.8388 -14.39369 15.84025 
1 1 1   -1  -40   10 o   56.712   8.5998   39.480   10.830   42.572   15.613   36.613   15.036   57.145   12.284   52.753   12.606 4.391945 17.60104 
1 1 1   -1  -40   11 o   89.113   7.1820   94.994   14.548  100.724   21.208   89.901   19.993   89.724   10.510   84.710   10.521 5.013855 14.87130 
1 1 1   -1  -40   12 o   19.235   8.7426  -4.0950   8.4150 -13.9618   12.646   3.7449   11.273   20.507   9.7667   26.727   11.124 -6.219780 14.80312 
1 1 1   -1  -40   13 o   29.553   10.735   9.7113   9.3943   22.416   13.841  -1.1418   12.792   41.142   13.064   25.446   11.225 15.69607 17.22397 
1 1 1   -1  -40   14 o   28.482   11.994   4.1959   13.341   4.1959   13.341   0.0000   0.0000   28.482   11.994  ?   ?  0.000000 11.99433 
1 1 1   -1  -40   15 o   38.018   10.954   18.964   10.066   11.449   14.976   25.158   13.596   33.465   13.217   43.007   12.825 -9.542343 18.41602 
1 1 1   -1  -40   16 o   55.247   8.3887   38.066   10.291   42.852   13.742   31.954   15.528   57.218   10.874   47.730   13.558 9.487862 17.37976 
1 1 1   -1  -40   17 o   64.776   8.2779   52.228   12.012   61.488   17.011   43.018   16.964   68.227   11.269   55.212   13.514 13.01529 17.59614 
1 1 1   -1  -40   18 o   31.506   11.612   11.957   11.052   0.0000   0.0000   11.957   11.052  ?   ?    31.506   11.612 0.000000 11.61178 
1 1 1   -1  -40   19 o   74.869   7.3047   69.055   12.378   77.804   18.516   61.986   16.644   76.498   10.864   68.023   11.052 8.475456 15.49736 
1 1 1   -1  -40   20 o   29.430   10.278   10.926   8.5308   33.052   13.265  -4.6795   11.140   48.342   12.020   21.557   9.8965 26.78593 15.57019 
1 1 1   -1  -40   21 o   56.084   8.4659   40.449   10.546   46.482   16.046   35.861   13.993   56.603   12.681   49.795   12.325 6.807365 17.68351 
1 1 1   -1  -40   22 o   26.523   9.6665   8.5147   7.6262   6.8397   10.952   10.092   10.626   27.039   11.080   29.100   11.236 -2.060774 15.78028 
1 1 1   -1  -40   23 o   27.745   10.188   9.6398   8.4949   11.979   13.281   8.0197   11.051   31.077   12.391   27.663   11.207 3.414146 16.70691 
1 1 1   -1  -40   24 o   25.516   11.200   2.7934   12.588   2.7934   12.588   0.0000   0.0000   25.516   11.200  ?   ?  0.000000 11.19973 
1 1 1   -1  -40   25 o   72.874   12.112   78.572   19.524   78.572   19.524   0.0000   0.0000   72.874   12.112  ?   ?  0.000000 12.11187 
1 1 1   -1  -39    1 o   66.539   7.2929   52.486   10.942   62.161   16.151   44.279   14.876   71.458   10.144   59.690   11.285 11.76790 15.17434 
1 1 1   -1  -39    2 o   72.483   9.9675   63.818   16.124   0.0000   0.0000   63.818   16.124  ?   ?    72.483   9.9675 0.000000 9.967509 
1 1 1   -1  -39    3 o  102.169   10.274  126.254   23.738  126.254   23.738   0.0000   0.0000  102.169   10.274  ?   ?  0.000000 10.27419 
1 1 1   -1  -39    5 o   28.502   10.460   8.1574   8.9522  -2.2062   12.476   19.155   12.853   25.223   11.108   39.530   12.593 -14.30750 16.79191 
1 1 1   -1  -39    6 o   43.398   9.9122   23.409   9.6445   13.786   14.180   31.692   13.156   35.919   13.167   50.088   11.674 -14.16890 17.59717 
1 1 1   -1  -39    7 o   67.385   11.201   56.402   16.696   0.0000   0.0000   56.402   16.696  ?   ?    67.385   11.201 0.000000 11.20148 
1 1 1   -1  -39    8 o  189.499   10.053  433.661   43.517   0.0000   0.0000  433.661   43.517  ?   ?   189.499   10.053 0.000000 10.05327 
1 1 1   -1  -39    9 o  104.110   9.6629  131.288   22.799   0.0000   0.0000  131.288   22.799  ?   ?   104.110   9.6629 0.000000 9.662914 
1 1 1   -1  -39   10 o   88.819   7.0670   93.457   14.271   84.574   20.539  101.748   19.843   82.524   11.141   91.486   9.6045 -8.961922 14.70948 
1 1 1   -1  -39   11 o   20.129   8.9713  -2.5940   8.3809   4.7543   11.952  -9.7026   11.755   28.255   11.576   21.132   9.8614 7.123852 15.20723 
1 1 1   -1  -39   12 o  146.301   6.9253  253.092   23.161  253.289   34.054  252.922   31.592  143.633   10.413  144.236   9.6092 -0.6027679 14.16930 
1 1 1   -1  -39   13 o   23.795   10.216   0.5950   10.009   26.753   16.069 -15.9836   12.793   45.049   14.045   20.185   9.6702 24.86418 17.05242 
1 1 1   -1  -39   14 o   23.027   9.5960   2.2206   8.4037  -4.5091   15.719   4.9139   9.9442   26.869   12.106   26.415   10.656 0.4540195 16.12778 
1 1 1   -1  -39   15 o   61.752   14.122   51.810   19.555   51.810   19.555   0.0000   0.0000   61.752   14.122  ?   ?  0.000000 14.12175 
1 1 1   -1  -39   16 o   50.880   9.8726   32.877   11.100   9.6379   15.877   55.095   15.524   33.245   13.446   65.748   10.665 -32.50286 17.16171 
1 1 1   -1  -39   17 o   59.536   7.9786   43.521   10.616   47.869   18.280   41.309   13.039   58.953   13.776   56.717   10.412 2.235531 17.26792 
1 1 1   -1  -39   18 o   52.367   8.4743   34.239   9.8259   29.119   14.721   38.352   13.196   45.887   13.254   54.075   11.019 -8.188507 17.23656 
1 1 1   -1  -39   19 o   45.828   12.186   28.719   13.023   0.0000   0.0000   28.719   13.023  ?   ?    45.828   12.186 0.000000 12.18620 
1 1 1   -1  -39   20 o   36.547   12.026   17.927   11.665   0.0000   0.0000   17.927   11.665  ?   ?    36.547   12.026 0.000000 12.02627 
1 1 1   -1  -39   21 o   40.746   9.4236   21.803   8.6270   19.901   14.378   22.873   10.784   37.879   13.335   40.863   11.187 -2.983917 17.40575 
1 1 1   -1  -39   22 o   27.964   9.9708   9.5246   8.0607   32.632   13.748  -2.5818   9.9507   47.734   12.439   21.271   9.6035 26.46264 15.71508 
1 1 1   -1  -39   23 o   19.121   8.5334  -1.4001   7.6094   2.7113   12.323  -3.9340   9.6741   25.815   11.210   20.221   9.2606 5.593424 14.54058 
1 1 1   -1  -39   24 o   28.712   10.255   10.540   8.5307   14.160   13.272   7.9914   11.135   32.716   12.577   27.866   11.264 4.850458 16.88359 
1 1 1   -1  -39   26 o   31.899   12.685   13.539   13.885   13.539   13.885   0.0000   0.0000   31.899   12.685  ?   ?  0.000000 12.68539 
1 1 1   -1  -38    1 o   88.623   9.2012   93.426   18.422   0.0000   0.0000   93.426   18.422  ?   ?    88.623   9.2012 0.000000 9.201154 
1 1 1   -1  -38    2 o   52.984   8.4829   33.700   9.9562   32.472   14.786   34.718   13.467   50.925   12.707   52.975   11.425 -2.049271 17.08830 
1 1 1   -1  -38    3 o   79.275   6.9251   73.713   12.459   82.603   18.300   66.032   17.010   83.056   9.8000   73.971   10.311 9.085228 14.22509 
1 1 1   -1  -38    4 o   49.865   8.9735   30.098   9.8807   35.928   14.525   25.077   13.480   53.696   12.092   44.897   12.591 8.798775 17.45675 
1 1 1   -1  -38    5 o  138.478   9.7029  227.968   30.607  227.968   30.607   0.0000   0.0000  138.478   9.7029  ?   ?  0.000000 9.702868 
1 1 1   -1  -38    6 o   68.240   7.6267   55.116   11.727   42.391   17.246   66.061   15.994   57.972   13.265   74.139   9.6387 -16.16687 16.39676 
1 1 1   -1  -38    7 o  201.061   7.1797  472.789   33.040  445.112   47.617  498.485   45.882  192.653   10.825  204.712   9.8053 -12.05922 14.60578 
1 1 1   -1  -38    8 o  161.436   6.8005  304.573   25.111  304.028   36.093  305.085   34.958  159.584   9.9149  160.079   9.5698 -0.4952240 13.77995 
1 1 1   -1  -38    9 o   32.547   12.507   9.4732   13.121   0.0000   0.0000   9.4732   13.121  ?   ?    32.547   12.507 0.000000 12.50686 
1 1 1   -1  -38   10 o   30.099   12.089   6.1994   12.736   0.0000   0.0000   6.1994   12.736  ?   ?    30.099   12.089 0.000000 12.08866 
1 1 1   -1  -38   11 f   64.561   8.3525   50.035   12.073   39.030   17.229   60.650   16.921   55.009   13.712   70.176   10.870 -15.16627 17.49735 
1 1 1   -1  -38   12 o  101.264   6.9853  120.890   16.116  108.344   22.952  133.091   22.635   94.024   10.847  105.074   9.4994 -11.04976 14.41870 
1 1 1   -1  -38   13 o  173.405   7.1318  354.469   28.290  343.163   41.194  364.560   38.919  167.678   10.774  173.741   9.8113 -6.062714 14.57170 
1 1 1   -1  -38   14 o   72.383   8.4102   63.181   13.696   63.673   20.853   62.808   18.163   70.142   13.458   70.657   11.616 -0.5154037 17.77773 
1 1 1   -1  -38   15 o   40.888   10.971   21.276   10.496   36.865   15.117   6.7656   14.585   53.265   12.582   31.411   12.819 21.85417 17.96207 
1 1 1   -1  -38   16 o   61.569   14.272   50.811   19.751   50.811   19.751   0.0000   0.0000   61.569   14.272  ?   ?  0.000000 14.27249 
1 1 1   -1  -38   18 o   18.728   8.1086  -0.2746   6.4082  -6.7059   11.308   2.7676   7.7775   21.549   9.9215   22.657   9.3167 -1.107998 13.61016 
1 1 1   -1  -38   19 o   64.018   7.6828   49.921   11.050   50.012   16.340   49.844   15.000   61.637   11.996   62.206   10.917 -0.5690422 16.21947 
1 1 1   -1  -38   20 o   20.369   9.2562  -4.0861   9.4264   0.0000   0.0000  -4.0861   9.4264  ?   ?    20.369   9.2562 0.000000 9.256220 
1 1 1   -1  -38   21 f   35.744   12.124   16.613   11.842   0.0000   0.0000   16.613   11.842  ?   ?    35.744   12.124 0.000000 12.12388 
1 1 1   -1  -38   22 o   72.979   7.2067   65.107   11.900   52.588   16.962   77.240   16.699   61.942   12.378   77.796   9.5642 -15.85397 15.64283 
1 1 1   -1  -38   23 o   28.725   10.246   9.9927   8.5132   7.5335   13.592   11.580   10.921   29.671   12.270   30.993   11.520 -1.321882 16.83067 
1 1 1   -1  -38   24 f   18.757   8.4805  -2.6146   7.7921   0.0000   0.0000  -2.6146   7.7921  ?   ?    18.757   8.4805 0.000000 8.480458 
1 1 1   -1  -38   25 o   14.015   6.8104 -10.6105   6.9177 -15.4093   11.610  -7.9690   8.6138   18.318   8.8832   17.275   8.1786 1.043434 12.07479 
1 1 1   -1  -38   26 o   34.281   12.958   16.501   13.939   16.501   13.939   0.0000   0.0000   34.281   12.958  ?   ?  0.000000 12.95838 
1 1 1   -1  -38   27 o   40.861   12.619   25.500   13.006   25.500   13.006   0.0000   0.0000   40.861   12.619  ?   ?  0.000000 12.61892 
1 1 1   -1  -37    1 o   62.160   7.5672   45.559   10.561   45.624   15.703   45.505   14.271   61.131   11.630   61.362   10.524 -0.2315025 15.68467 
1 1 1   -1  -37    2 o   43.086   10.122   22.673   9.8269   2.6509   13.976   42.251   13.820   29.529   12.345   59.053   10.598 -29.52388 16.27043 
1 1 1   -1  -37    3 o   54.857   12.267   37.131   15.039   0.0000   0.0000   37.131   15.039  ?   ?    54.857   12.267 0.000000 12.26709 
1 1 1   -1  -37    4 o   18.386   8.4145  -5.3010   7.9696 -16.7583   13.448   0.9004   9.8941   21.122   10.063   24.365   10.299 -3.242989 14.39869 
1 1 1   -1  -37    5 o   64.939   7.8987   49.825   11.517   35.761   16.993   61.774   15.664   53.521   13.771   71.902   9.7542 -18.38063 16.87550 
1 1 1   -1  -37    6 o   99.786   10.051  118.375   22.678  118.375   22.678   0.0000   0.0000   99.786   10.051  ?   ?  0.000000 10.05063 
1 1 1   -1  -37    7 o   90.858   10.340   98.626   21.153   98.626   21.153   0.0000   0.0000   90.858   10.340  ?   ?  0.000000 10.33966 
1 1 1   -1  -37    8 o   26.680   10.285   5.7562   8.8923   21.739   13.136  -7.7648   12.082   42.209   12.610   22.586   10.346 19.62237 16.31130 
1 1 1   -1  -37    9 o   29.562   10.778   8.6784   9.4815   15.056   13.413   2.3075   13.405   36.928   12.888   28.690   12.049 8.238087 17.64328 
1 1 1   -1  -37   10 o   96.868   10.242  112.371   22.401  112.371   22.401   0.0000   0.0000   96.868   10.242  ?   ?  0.000000 10.24237 
1 1 1   -1  -37   11 o   89.401   10.307   96.127   20.737   0.0000   0.0000   96.127   20.737  ?   ?    89.401   10.307 0.000000 10.30655 
1 1 1   -1  -37   12 o   67.602   8.3390   54.497   12.650   55.728   18.037   53.305   17.746   66.992   12.194   65.453   12.278 1.539284 17.30391 
1 1 1   -1  -37   13 o   28.289   10.867   6.8858   9.9024  -1.5459   14.185   14.900   13.830   27.319   11.943   36.726   13.064 -9.406801 17.70008 
1 1 1   -1  -37   14 o   65.488   8.4710   51.468   12.420   76.285   20.725   37.561   15.514   78.445   11.897   54.358   12.683 24.08760 17.38963 
1 1 1   -1  -37   15 o   70.562   7.6252   59.295   12.139   66.914   18.628   53.672   16.003   73.409   11.442   65.794   10.998 7.614883 15.87077 
1 1 1   -1  -37   16 o   69.510   7.9784   57.919   12.483   44.876   20.525   65.575   15.726   58.022   15.238   73.342   9.5823 -15.32061 18.00075 
1 1 1   -1  -37   17 f   40.876   13.109   21.082   13.909   21.082   13.909   0.0000   0.0000   40.876   13.109  ?   ?  0.000000 13.10856 
1 1 1   -1  -37   18 o   89.524   10.191   98.856   20.543   98.856   20.543   0.0000   0.0000   89.524   10.191  ?   ?  0.000000 10.19108 
1 1 1   -1  -37   19 o   53.354   8.1015   34.774   9.5980   26.144   13.425   43.796   13.727   44.609   12.585   58.864   10.561 -14.25524 16.42863 
1 1 1   -1  -37   20 o   97.171   10.033  117.547   22.029  117.547   22.029   0.0000   0.0000   97.171   10.033  ?   ?  0.000000 10.03342 
1 1 1   -1  -37   21 o   39.368   10.066   19.979   9.1191   25.481   13.616   15.504   12.280   43.539   12.796   35.382   12.333 8.156586 17.77236 
1 1 1   -1  -37   22 o   97.765   9.6311  119.871   21.305   0.0000   0.0000  119.871   21.305  ?   ?    97.765   9.6311 0.000000 9.631116 
1 1 1   -1  -37   23 o   79.635   10.249   81.371   18.277   0.0000   0.0000   81.371   18.277  ?   ?    79.635   10.249 0.000000 10.24868 
1 1 1   -1  -37   24 o   26.449   10.187   7.0771   8.7192   19.785   13.840  -1.2855   11.227   38.054   13.102   23.411   10.412 14.64269 16.73525 
1 1 1   -1  -37   25 o   22.448   9.4181   2.5780   8.1775   7.5617   12.787  -0.8709   10.637   29.149   11.962   22.878   10.157 6.270514 15.69219 
1 1 1   -1  -37   26 o   26.226   10.177   7.2230   8.7498   22.502   13.613  -3.5341   11.422   39.299   12.994   22.245   10.140 17.05393 16.48212 
1 1 1   -1  -37   27 o   14.431   7.2428 -27.3219   10.466 -27.3219   10.466   0.0000   0.0000   14.431   7.2428  ?   ?  0.000000 7.242815 
1 1 1   -1  -37   28 o   68.326   12.465   68.198   18.805   68.198   18.805   0.0000   0.0000   68.326   12.465  ?   ?  0.000000 12.46462 
1 1 1   -1  -37   29 o   16.253   7.8503 -11.1926   8.8416 -11.1926   8.8416   0.0000   0.0000   16.253   7.8503  ?   ?  0.000000 7.850344 
1 1 1   -1  -36    1 o  135.349   8.9419  214.225   27.589   0.0000   0.0000  214.225   27.589  ?   ?   135.349   8.9419 0.000000 8.941875 
1 1 1   -1  -36    2 o  116.961   6.6109  158.671   17.654  137.129   25.464  178.606   24.496  107.732   10.441  123.599   8.7010 -15.86636 13.59137 
1 1 1   -1  -36    3 o  100.144   6.7203  116.515   15.339  126.404   22.100  107.324   21.306  103.684   9.4000   95.340   9.8919 8.344612 13.64587 
1 1 1   -1  -36    4 o  181.421   6.8797  381.490   28.561  347.943   41.319  412.183   39.523  171.965   10.532  187.776   9.2095 -15.81093 13.99048 
1 1 1   -1  -36    5 o   67.099   7.7080   52.914   11.641   30.694   17.091   72.148   15.901   49.998   14.231   78.171   9.0394 -28.17260 16.85926 
1 1 1   -1  -36    6 o   50.480   9.2711   30.645   10.334   16.783   15.364   42.095   13.964   39.394   13.791   59.015   10.716 -19.62147 17.46481 
1 1 1   -1  -36    7 o   91.512   10.280   99.426   21.194   99.426   21.194   0.0000   0.0000   91.512   10.280  ?   ?  0.000000 10.28035 
1 1 1   -1  -36    8 o   67.714   11.861   55.728   17.742   55.728   17.742   0.0000   0.0000   67.714   11.861  ?   ?  0.000000 11.86126 
1 1 1   -1  -36    9 o   98.947   6.6590  113.950   15.017  103.021   21.196  124.964   21.278   93.134   10.089  102.983   9.1066 -9.849113 13.59090 
1 1 1   -1  -36   10 o  176.931   9.7758  368.780   39.497   0.0000   0.0000  368.780   39.497  ?   ?   176.931   9.7758 0.000000 9.775814 
1 1 1   -1  -36   11 o   66.346   8.3001   52.154   12.348   63.958   17.607   40.728   17.323   72.808   10.882   57.137   13.450 15.67050 17.30116 
1 1 1   -1  -36   12 o   53.763   13.189   36.119   16.131   0.0000   0.0000   36.119   16.131  ?   ?    53.763   13.189 0.000000 13.18918 
1 1 1   -1  -36   13 o   72.887   10.063   63.889   16.365   0.0000   0.0000   63.889   16.365  ?   ?    72.887   10.063 0.000000 10.06260 
1 1 1   -1  -36   14 o   60.514   8.3184   43.706   11.235   55.026   17.254   35.374   14.803   66.903   11.674   53.190   12.374 13.71388 17.01164 
1 1 1   -1  -36   15 o  109.284   6.9731  139.916   17.378  141.622   26.987  138.708   22.715  108.237   11.030  107.926   9.2709 0.3117828 14.40870 
1 1 1   -1  -36   16 o   35.287   10.507   15.179   9.1313   17.238   13.796   13.574   12.182   38.424   13.085   34.942   12.276 3.482658 17.94236 
1 1 1   -1  -36   17 o   23.517   9.6067   2.8411   8.2005   21.019   12.421 -11.2039   10.918   41.028   12.264   19.725   9.2993 21.30280 15.39090 
1 1 1   -1  -36   18 o   48.629   8.6914   28.900   9.3334   30.107   14.945   28.128   11.950   48.313   13.147   47.171   11.216 1.141644 17.28093 
1 1 1   -1  -36   19 o   66.860   11.754   56.476   17.358   56.476   17.358   0.0000   0.0000   66.860   11.754  ?   ?  0.000000 11.75356 
1 1 1   -1  -36   20 o   69.624   11.462   61.269   17.658   61.269   17.658   0.0000   0.0000   69.624   11.462  ?   ?  0.000000 11.46175 
1 1 1   -1  -36   21 o  128.670   6.5537  195.893   19.268  187.266   27.238  204.532   27.259  123.538   9.6955  129.519   9.2414 -5.980751 13.39423 
1 1 1   -1  -36   22 o   50.500   11.005   32.972   12.379   0.0000   0.0000   32.972   12.379  ?   ?    50.500   11.005 0.000000 11.00453 
1 1 1   -1  -36   23 o   72.898   10.376   67.468   16.851   0.0000   0.0000   67.468   16.851  ?   ?    72.898   10.376 0.000000 10.37618 
1 1 1   -1  -36   24 o   47.698   8.8711   28.741   9.3432   28.036   13.160   29.457   13.268   45.426   12.326   46.596   12.258 -1.169643 17.38341 
1 1 1   -1  -36   25 o   48.542   8.2412   29.572   8.8432   16.152   13.453   39.783   11.735   35.583   12.857   55.723   9.5285 -20.13963 16.00322 
1 1 1   -1  -36   26 o   29.641   10.067   11.012   8.1654   26.952   11.742  -3.9131   11.362   44.313   11.471   22.286   10.141 22.02698 15.31066 
1 1 1   -1  -36   27 o   39.311   9.7909   20.659   8.7899   25.940   14.629   17.675   10.996   42.014   13.441   35.842   11.669 6.171524 17.79968 
1 1 1   -1  -36   28 o   26.662   10.068   8.1054   8.4095   11.318   13.073   5.8373   10.984   31.099   12.328   26.598   11.017 4.501223 16.53347 
1 1 1   -1  -36   29 f   62.671   11.511   55.461   15.928   55.461   15.928   0.0000   0.0000   62.671   11.511  ?   ?  0.000000 11.51087 
1 1 1   -1  -36   30 o   35.378   13.207   18.564   14.381   18.564   14.381   0.0000   0.0000   35.378   13.207  ?   ?  0.000000 13.20653 
1 1 1   -1  -35    1 o  135.947   9.0798  215.729   28.135   0.0000   0.0000  215.729   28.135  ?   ?   135.947   9.0798 0.000000 9.079771 
1 1 1   -1  -35    2 o   26.761   10.928   3.2502   10.608   0.0000   0.0000   3.2502   10.608  ?   ?    26.761   10.928 0.000000 10.92832 
1 1 1   -1  -35    3 o  155.311   6.6132  279.085   23.492  269.870   34.234  287.286   32.295  151.847   9.8882  156.960   9.0133 -5.112564 13.37965 
1 1 1   -1  -35    4 o  113.730   6.5298  149.858   16.953  141.458   24.768  157.263   23.254  109.705   9.9567  116.018   8.8089 -6.312691 13.29408 
1 1 1   -1  -35    5 o   65.121   7.7901   49.816   11.399   52.418   16.749   47.570   15.558   65.954   11.495   62.828   11.214 3.126263 16.05889 
1 1 1   -1  -35    6 o  129.692   6.5402  194.797   19.382  189.761   28.211  199.299   26.675  127.204   9.7485  130.603   8.9637 -3.399338 13.24310 
1 1 1   -1  -35    7 o   46.042   9.8969   25.662   10.135   19.273   15.056   30.956   13.706   41.158   13.668   50.308   12.044 -9.149494 18.21706 
1 1 1   -1  -35    8 o  281.946   12.063  938.546   77.786  938.546   77.786   0.0000   0.0000  281.946   12.063  ?   ?  0.000000 12.06268 
1 1 1   -1  -35    9 o  134.772   9.7477  213.208   29.913  213.208   29.913   0.0000   0.0000  134.772   9.7477  ?   ?  0.000000 9.747703 
1 1 1   -1  -35   10 o  114.165   6.7444  151.324   17.573  142.779   25.533  159.014   24.222  109.965   10.247  116.430   9.1483 -6.464806 13.73623 
1 1 1   -1  -35   11 o   82.497   7.3113   79.518   13.684  105.372   19.932   56.469   18.820   94.553   9.3165   68.053   12.525 26.49997 15.61015 
1 1 1   -1  -35   12 o   21.006   9.1374  -1.2273   8.2153   6.1773   13.426  -5.6593   10.387   31.101   12.439   21.510   9.7515 9.591129 15.80541 
1 1 1   -1  -35   13 o   41.978   12.368   21.383   12.707   0.0000   0.0000   21.383   12.707  ?   ?    41.978   12.368 0.000000 12.36823 
1 1 1   -1  -35   14 o  108.660   8.8669  139.075   21.895   0.0000   0.0000  139.075   21.895  ?   ?   108.660   8.8669 0.000000 8.866876 
1 1 1   -1  -35   15 o   69.746   7.1256   57.147   11.233   35.542   15.606   80.377   16.182   53.386   12.897   82.405   8.6971 -29.01932 15.55563 
1 1 1   -1  -35   16 o   90.331   6.4915   95.262   13.353   95.367   19.463   95.169   18.353   89.417   9.6476   89.524   9.0678 -0.1075668 13.24013 
1 1 1   -1  -35   17 o   41.989   10.267   21.764   9.7994   20.171   14.684   23.043   13.158   41.106   13.491   43.118   12.553 -2.012112 18.42848 
1 1 1   -1  -35   18 o  115.755   9.3839  159.878   24.688  159.878   24.688   0.0000   0.0000  115.755   9.3839  ?   ?  0.000000 9.383923 
1 1 1   -1  -35   19 o   31.714   10.557   11.646   8.9812   18.297   13.558   6.4451   11.989   39.053   12.970   29.620   11.785 9.433491 17.52420 
1 1 1   -1  -35   20 o   71.465   11.443   63.632   18.114   63.632   18.114   0.0000   0.0000   71.465   11.443  ?   ?  0.000000 11.44254 
1 1 1   -1  -35   22 f   30.204   10.303   10.579   8.5542   17.751   12.802   4.7936   11.498   37.875   12.604   27.804   11.369 10.07089 16.97348 
1 1 1   -1  -35   23 o   16.260   7.5124  -4.7980   6.5653   0.8359   11.234  -7.7203   8.0909   25.112   10.803   17.165   8.0651 7.946756 13.48181 
1 1 1   -1  -35   24 o   26.945   10.985   4.9591   10.696   0.0000   0.0000   4.9591   10.696  ?   ?    26.945   10.985 0.000000 10.98483 
1 1 1   -1  -35   25 o   29.095   10.249   9.8573   8.4954   8.9965   12.961   10.506   11.249   30.957   12.274   31.027   11.660 -0.7019043E-01 16.92908 
1 1 1   -1  -35   26 o   33.748   10.108   14.719   8.4317   9.1092   12.061   20.082   11.792   30.277   11.890   38.715   12.026 -8.438751 16.91144 
1 1 1   -1  -35   27 o   39.492   9.5656   20.402   8.5674   7.9062   14.323   27.365   10.691   30.564   12.613   45.376   10.488 -14.81207 16.40380 
1 1 1   -1  -35   28 o   16.568   7.7850  -6.5712   7.5393 -14.6782   11.741  -0.8831   9.8348   18.852   9.0910   22.077   9.7857 -3.225235 13.35689 
1 1 1   -1  -35   29 o   30.492   10.044   12.203   8.1356   22.974   11.738   2.2439   11.287   40.131   11.904   24.855   10.761 15.27587 16.04685 
1 1 1   -1  -35   30 o   24.999   11.078   0.9126   12.596   0.9126   12.596   0.0000   0.0000   24.999   11.078  ?   ?  0.000000 11.07791 
1 1 1   -1  -35   31 o   29.633   12.279   9.2444   13.649   9.2444   13.649   0.0000   0.0000   29.633   12.279  ?   ?  0.000000 12.27882 
1 1 1   -1  -34    1 o  218.083   7.3216  549.972   36.552  518.534   52.812  578.878   50.641  210.598   10.977  222.934   9.9339 -12.33597 14.80458 
1 1 1   -1  -34    2 o  286.398   8.3570  950.512   54.809  903.920   78.679  994.438   76.395  277.475   12.400  291.565   11.452 -14.09006 16.87940 
1 1 1   -1  -34    3 o   61.052   10.974   44.738   14.795   0.0000   0.0000   44.738   14.795  ?   ?    61.052   10.974 0.000000 10.97449 
1 1 1   -1  -34    4 o  154.549   6.7212  276.142   23.756  283.569   34.574  269.499   32.696  155.898   9.7225  152.047   9.4268 3.850754 13.54216 
1 1 1   -1  -34    5 o   50.540   9.0197   30.504   10.067   31.175   15.038   29.959   13.551   50.557   12.926   49.610   12.039 0.9466667 17.66441 
1 1 1   -1  -34    6 o   60.841   8.1042   43.596   11.023   42.701   16.252   44.357   14.999   59.284   12.360   60.706   11.190 -1.421257 16.67287 
1 1 1   -1  -34    7 o  113.844   6.6058  150.094   17.166  138.095   24.975  160.839   23.633  108.410   10.168  117.397   8.8466 -8.987160 13.47766 
1 1 1   -1  -34    8 o  115.566   9.2366  156.207   24.267   0.0000   0.0000  156.207   24.267  ?   ?   115.566   9.2366 0.000000 9.236594 
1 1 1   -1  -34    9 o  120.841   6.6490  169.157   18.348  180.454   26.639  158.961   25.308  124.179   9.4282  116.471   9.5628 7.707733 13.42899 
1 1 1   -1  -34   10 o  235.651   11.008  651.789   59.303  651.789   59.303   0.0000   0.0000  235.651   11.008  ?   ?  0.000000 11.00797 
1 1 1   -1  -34   11 o  186.039   10.165  405.639   43.187  405.639   43.187   0.0000   0.0000  186.039   10.165  ?   ?  0.000000 10.16493 
1 1 1   -1  -34   12 o  144.007   6.5152  240.179   21.453  291.336   32.269  199.662   28.718  157.938   8.9492  130.440   9.6727 27.49788 13.17756 
1 1 1   -1  -34   13 o  203.261   7.0675  479.019   32.882  516.143   47.376  444.514   45.675  209.876   9.8746  194.558   10.277 15.31740 14.25225 
1 1 1   -1  -34   14 o   55.420   11.765   37.551   14.484   0.0000   0.0000   37.551   14.484  ?   ?    55.420   11.765 0.000000 11.76483 
1 1 1   -1  -34   15 o   70.731   10.519   60.012   16.538   0.0000   0.0000   60.012   16.538  ?   ?    70.731   10.519 0.000000 10.51894 
1 1 1   -1  -34   16 o   86.853   6.6920   87.969   13.222   79.741   18.444   96.667   18.963   81.779   10.049   90.386   9.2839 -8.606606 13.68109 
1 1 1   -1  -34   17 o  172.623   9.7070  351.659   38.259  351.659   38.259   0.0000   0.0000  172.623   9.7070  ?   ?  0.000000 9.707033 
1 1 1   -1  -34   18 o   81.220   6.9524   77.287   12.820   88.783   19.537   68.592   16.990   86.122   10.087   75.576   10.056 10.54649 14.24289 
1 1 1   -1  -34   19 o  101.575   6.6009  120.547   15.287   98.118   22.765  138.968   20.631   89.928   11.291  108.490   8.3597 -18.56252 14.04889 
1 1 1   -1  -34   20 o  142.130   9.2164  240.240   29.867   0.0000   0.0000  240.240   29.867  ?   ?   142.130   9.2164 0.000000 9.216404 
1 1 1   -1  -34   21 o   35.681   12.154   14.781   11.902   14.781   11.902   0.0000   0.0000   35.681   12.154  ?   ?  0.000000 12.15407 
1 1 1   -1  -34   22 o   40.530   12.331   20.635   12.478   20.635   12.478   0.0000   0.0000   40.530   12.331  ?   ?  0.000000 12.33100 
1 1 1   -1  -34   23 o   29.209   9.9966   9.7417   8.0536   4.9177   11.074   15.157   11.733   27.599   11.205   35.593   12.068 -7.994291 16.46786 
1 1 1   -1  -34   24 o   19.445   8.6568  -2.2814   7.7818   3.3205   11.879  -6.4928   10.300   27.198   11.377   20.600   9.4787 6.598295 14.80812 
1 1 1   -1  -34   25 o   69.029   10.662   60.268   16.329   0.0000   0.0000   60.268   16.329  ?   ?    69.029   10.662 0.000000 10.66208 
1 1 1   -1  -34   26 o   41.288   12.528   22.672   12.891   0.0000   0.0000   22.672   12.891  ?   ?    41.288   12.528 0.000000 12.52778 
1 1 1   -1  -34   27 o   68.660   7.0489   57.085   10.938   49.173   16.263   63.618   14.779   60.666   12.118   71.200   9.2749 -10.53485 15.26046 
1 1 1   -1  -34   28 o   32.192   10.550   13.246   8.9804   16.168   14.176   11.288   11.606   35.738   13.154   31.407   11.835 4.331213 17.69471 
1 1 1   -1  -34   29 o   71.674   7.6115   63.586   12.315   56.667   18.310   69.302   16.642   63.374   13.038   72.787   10.258 -9.413567 16.58987 
1 1 1   -1  -34   30 o   46.641   9.7489   28.923   10.088   21.980   15.430   34.106   13.331   38.870   13.802   49.130   11.952 -10.25957 18.25769 
1 1 1   -1  -34   31 o   45.053   13.806   31.365   15.604   31.365   15.604   0.0000   0.0000   45.053   13.806  ?   ?  0.000000 13.80576 
1 1 1   -1  -34   32 o   44.759   13.915   31.790   15.784   31.790   15.784   0.0000   0.0000   44.759   13.915  ?   ?  0.000000 13.91477 
1 1 1   -1  -33    1 o  244.350   7.6087  690.007   42.569  700.627   61.347  680.144   59.119  245.163   10.943  241.635   10.699 3.528076 15.30415 
1 1 1   -1  -33    2 o  178.071   6.7594  366.082   27.543  337.358   39.897  392.238   38.071  170.123   10.278  183.814   9.0627 -13.69095 13.70282 
1 1 1   -1  -33    3 o  280.114   8.2391  907.982   52.849  847.813   75.842  964.778   73.685  269.083   12.328  287.604   11.197 -18.52014 16.65388 
1 1 1   -1  -33    4 o   35.870   12.105   14.081   11.805   0.0000   0.0000   14.081   11.805  ?   ?    35.870   12.105 0.000000 12.10524 
1 1 1   -1  -33    5 o  202.271   9.8537  476.098   45.554   0.0000   0.0000  476.098   45.554  ?   ?   202.271   9.8537 0.000000 9.853661 
1 1 1   -1  -33    6 o  253.161   7.8284  741.427   45.378  668.992   65.083  809.958   63.304  239.014   11.916  263.660   10.494 -24.64658 15.87805 
1 1 1   -1  -33    7 o  211.842   7.2161  518.703   34.993  503.996   50.309  532.487   48.704  207.816   10.595  213.842   9.9625 -6.025574 14.54330 
1 1 1   -1  -33    8 o  125.932   6.6139  183.415   19.027  137.143   27.448  226.221   26.400  107.851   11.267  139.560   8.2889 -31.70867 13.98796 
1 1 1   -1  -33    9 o  320.078   8.9635  1189.28   65.706  1165.77   93.749  1211.98   92.117  314.706   13.023  321.201   12.534 -6.494995 18.07484 
1 1 1   -1  -33   10 o   35.305   9.8546   14.921   8.2785   0.0000   0.0000   14.921   8.2785  ?   ?    35.305   9.8546 0.000000 9.854613 
1 1 1   -1  -33   11 o  143.709   9.6819  241.336   31.711  241.336   31.711   0.0000   0.0000  143.709   9.6819  ?   ?  0.000000 9.681920 
1 1 1   -1  -33   12 o  228.628   10.857  612.409   56.741  612.409   56.741   0.0000   0.0000  228.628   10.857  ?   ?  0.000000 10.85712 
1 1 1   -1  -33   13 o  155.832   6.4276  280.869   22.912  296.404   33.217  266.770   31.646  159.372   9.1300  151.156   9.1758 8.216339 12.94420 
1 1 1   -1  -33   14 o  183.816   6.8637  391.295   28.872  342.240   41.002  439.544   40.663  170.696   10.529  194.070   9.1658 -23.37389 13.95985 
1 1 1   -1  -33   15 o   78.889   6.6495   72.465   11.914   61.699   16.141   85.349   17.658   71.988   10.055   85.099   9.1971 -13.11133 13.62670 
1 1 1   -1  -33   17 o   60.961   7.7482   43.842   10.584   30.044   14.492   59.612   15.493   49.372   12.725   70.712   9.8224 -21.34052 16.07458 
1 1 1   -1  -33   18 o   86.271   6.4940   86.696   12.749   99.259   17.317   71.830   18.838   91.897   8.3099   77.302   10.935 14.59566 13.73451 
1 1 1   -1  -33   19 o   73.361   10.612   64.810   17.329   0.0000   0.0000   64.810   17.329  ?   ?    73.361   10.612 0.000000 10.61205 
1 1 1   -1  -33   20 o  102.741   6.7744  123.243   15.867  120.489   23.037  125.729   21.885  100.457   10.142  102.930   9.3775 -2.473167 13.81302 
1 1 1   -1  -33   21 o   84.323   7.1794   83.564   13.746   79.832   20.055   86.871   18.879   81.049   11.084   85.085   9.8614 -4.035439 14.83569 
1 1 1   -1  -33   22 o   99.386   10.071  118.959   22.629  118.959   22.629   0.0000   0.0000   99.386   10.071  ?   ?  0.000000 10.07084 
1 1 1   -1  -33   23 o   67.350   10.602   55.848   15.829   55.848   15.829   0.0000   0.0000   67.350   10.602  ?   ?  0.000000 10.60238 
1 1 1   -1  -33   24 o  111.160   6.4349  145.286   16.328  117.652   23.262  172.125   22.924   97.932   10.526  119.999   8.3861 -22.06679 13.45861 
1 1 1   -1  -33   25 o   48.604   9.3180   29.341   10.005   24.750   14.755   33.247   13.611   43.681   13.432   50.780   11.901 -7.099319 17.94591 
1 1 1   -1  -33   26 o   52.432   12.057   35.890   14.189   0.0000   0.0000   35.890   14.189  ?   ?    52.432   12.057 0.000000 12.05711 
1 1 1   -1  -33   27 o   61.615   10.437   48.262   14.216   0.0000   0.0000   48.262   14.216  ?   ?    61.615   10.437 0.000000 10.43694 
1 1 1   -1  -33   28 o   42.813   10.233   23.812   9.9061   35.198   15.180   15.367   13.073   50.718   12.998   35.326   12.686 15.39134 18.16259 
1 1 1   -1  -33   29 o   64.485   7.6090   51.060   11.032   55.250   15.618   46.889   15.585   65.020   10.861   59.064   11.921 5.956188 16.12696 
1 1 1   -1  -33   30 o   23.451   9.6234   3.7170   8.2761   5.2917   13.019   2.6491   10.721   28.206   11.862   24.965   10.643 3.240993 15.93627 
1 1 1   -1  -33   31 o   43.707   12.436   27.387   13.053   0.0000   0.0000   27.387   13.053  ?   ?    43.707   12.436 0.000000 12.43566 
1 1 1   -1  -33   32 o   43.551   13.699   29.006   15.252   29.006   15.252   0.0000   0.0000   43.551   13.699  ?   ?  0.000000 13.69917 
1 1 1   -1  -33   33 o   32.376   11.844   14.247   11.465   14.247   11.465   0.0000   0.0000   32.376   11.844  ?   ?  0.000000 11.84419 
1 1 1   -1  -32    1 o  318.451   12.802  1185.56   93.264  1185.56   93.264   0.0000   0.0000  318.451   12.802  ?   ?  0.000000 12.80150 
1 1 1   -1  -32    2 o  309.168   8.7103  1105.88   61.673  1065.01   88.379  1144.68   86.104  301.775   12.804  313.246   12.013 -11.47162 17.55721 
1 1 1   -1  -32    3 o  329.571   9.0922  1257.72   68.628  1205.43   98.195  1307.66   95.954  320.753   13.384  334.542   12.534 -13.78885 18.33622 
1 1 1   -1  -32    4 o  163.537   6.6208  308.612   24.770  291.178   35.898  324.457   34.222  158.173   9.9505  167.232   8.9594 -9.059738 13.38968 
1 1 1   -1  -32    5 o   63.918   10.600   48.664   14.988   0.0000   0.0000   48.664   14.988  ?   ?    63.918   10.600 0.000000 10.60023 
1 1 1   -1  -32    6 o  134.921   8.9792  211.601   27.615   0.0000   0.0000  211.601   27.615  ?   ?   134.921   8.9792 0.000000 8.979225 
1 1 1   -1  -32    7 o  129.580   6.4896  193.952   19.216  181.736   27.879  205.008   26.524  124.796   9.8241  132.822   8.7598 -8.026009 13.16237 
1 1 1   -1  -32    8 o  146.557   6.5788  248.055   22.047  227.945   31.835  266.589   30.561  139.782   10.001  151.498   8.8380 -11.71658 13.34644 
1 1 1   -1  -32    9 o   58.863   8.7057   40.950   11.394   0.0000   0.0000   40.950   11.394  ?   ?    58.863   8.7057 0.000000 8.705705 
1 1 1   -1  -32   10 o  162.893   6.5566  306.409   24.434  334.343   36.059  282.695   33.224  169.543   9.3134  155.851   9.3419 13.69250 13.19137 
1 1 1   -1  -32   11 o  220.240   7.2606  560.714   36.608  627.562   53.098  500.155   50.539  232.149   10.001  206.966   10.688 25.18323 14.63735 
1 1 1   -1  -32   12 o  129.506   9.0746  195.478   26.771  195.478   26.771   0.0000   0.0000  129.506   9.0746  ?   ?  0.000000 9.074622 
1 1 1   -1  -32   13 o  118.941   9.0441  165.120   24.475  165.120   24.475   0.0000   0.0000  118.941   9.0441  ?   ?  0.000000 9.044105 
1 1 1   -1  -32   14 o   81.791   6.1295   77.573   11.409   83.979   17.293   72.634   15.182   84.568   9.0611   78.691   8.5537 5.877686 12.46069 
1 1 1   -1  -32   16 f   93.157   6.5225  100.735   13.841   92.521   18.751  110.570   20.518   88.657   9.3672   97.009   9.3415 -8.351608 13.22911 
1 1 1   -1  -32   17 f  176.439   9.5689  364.343   38.559   0.0000   0.0000  364.343   38.559  ?   ?   176.439   9.5689 0.000000 9.568852 
1 1 1   -1  -32   18 o  138.724   9.1416  225.397   28.910   0.0000   0.0000  225.397   28.910  ?   ?   138.724   9.1416 0.000000 9.141649 
1 1 1   -1  -32   19 o  152.545   6.5520  269.826   22.859  259.899   32.447  279.608   32.210  148.743   9.5663  154.463   9.1371 -5.719635 13.22875 
1 1 1   -1  -32   20 o   53.457   9.4543   34.435   11.162   19.281   16.156   48.274   15.440   41.323   14.158   63.063   11.084 -21.74003 17.98110 
1 1 1   -1  -32   21 f   99.557   6.9336  115.708   15.726  100.803   22.562  129.791   21.931   91.632   10.958  104.765   9.2255 -13.13266 14.32412 
1 1 1   -1  -32   22 o  113.388   6.8129  150.116   17.627  189.609   25.257  112.612   24.613  126.763   8.7452   96.537   11.338 30.22610 14.31850 
1 1 1   -1  -32   23 o   64.710   12.052   51.989   17.220   51.989   17.220   0.0000   0.0000   64.710   12.052  ?   ?  0.000000 12.05150 
1 1 1   -1  -32   24 f  113.448   9.3772  154.106   24.170  154.106   24.170   0.0000   0.0000  113.448   9.3772  ?   ?  0.000000 9.377209 
1 1 1   -1  -32   25 o  111.723   6.6938  146.844   17.065  127.479   24.448  165.246   23.832  102.107   10.599  117.399   8.9220 -15.29209 13.85394 
1 1 1   -1  -32   26 o   70.740   7.5785   59.896   12.099   60.715   17.659   59.171   16.610   69.421   11.498   68.826   10.889 0.5945816 15.83607 
1 1 1   -1  -32   28 o   17.803   8.4451 -10.0722   9.2707   0.0000   0.0000 -10.0722   9.2707  ?   ?    17.803   8.4451 0.000000 8.445060 
1 1 1   -1  -32   29 o   68.862   7.2959   57.441   11.342   58.990   16.154   55.934   15.930   67.782   10.755   65.857   10.935 1.925209 15.33715 
1 1 1   -1  -32   30 o   61.401   12.544   51.147   17.060   51.147   17.060   0.0000   0.0000   61.401   12.544  ?   ?  0.000000 12.54404 
1 1 1   -1  -32   31 o   29.730   10.015   11.062   8.0805   7.9121   11.495   14.139   11.361   28.839   11.518   33.326   11.842 -4.486801 16.51949 
1 1 1   -1  -32   32 f   21.701   8.9506   2.9460   7.2073   4.4582   12.819   2.2469   8.7154   27.373   11.652   22.723   9.6377 4.650036 15.12139 
1 1 1   -1  -32   33 o   53.930   13.422   43.415   16.528   43.415   16.528   0.0000   0.0000   53.930   13.422  ?   ?  0.000000 13.42247 
1 1 1   -1  -32   34 f   72.057   10.940   71.574   17.504   71.574   17.504   0.0000   0.0000   72.057   10.940  ?   ?  0.000000 10.94001 
1 1 1   -1  -31    1 o  116.265   9.5509  157.350   25.232  157.350   25.232   0.0000   0.0000  116.265   9.5509  ?   ?  0.000000 9.550877 
1 1 1   -1  -31    2 f  129.016   9.2896  193.388   27.291  193.388   27.291   0.0000   0.0000  129.016   9.2896  ?   ?  0.000000 9.289615 
1 1 1   -1  -31    3 o  169.717   6.6563  332.127   25.847  278.030   37.425  381.463   35.740  154.518   10.630  181.555   8.6118 -27.03636 13.68062 
1 1 1   -1  -31    4 o  134.124   6.3994  207.522   19.620  185.098   28.544  227.604   27.013  126.061   9.9579  140.157   8.4464 -14.09614 13.05765 
1 1 1   -1  -31    5 o  159.728   6.5649  294.236   23.987  311.605   34.761  278.446   33.143  163.890   9.2902  154.878   9.3787 9.012283 13.20105 
1 1 1   -1  -31    6 o  129.636   8.9172  195.151   26.339   0.0000   0.0000  195.151   26.339  ?   ?   129.636   8.9172 0.000000 8.917228 
1 1 1   -1  -31    7 o  144.161   9.0481  241.266   29.751   0.0000   0.0000  241.266   29.751  ?   ?   144.161   9.0481 0.000000 9.048054 
1 1 1   -1  -31    8 o   86.881   6.3445   87.371   12.549  107.198   19.931   74.349   16.153   95.824   9.1854   79.682   9.0002 16.14209 12.85986 
1 1 1   -1  -31    9 o  102.882   6.2106  122.309   14.580  118.084   22.571  125.333   19.099  100.448   9.9317  103.864   8.0848 -3.415985 12.80634 
1 1 1   -1  -31   10 f  219.621   7.2314  556.962   36.358  627.053   52.750  493.528   50.183  232.304   9.9282  205.819   10.672 26.48436 14.57623 
1 1 1   -1  -31   11 o  146.445   6.2403  247.472   20.902  251.604   30.128  243.638   29.021  147.145   8.9743  144.831   8.7822 2.314590 12.55647 
1 1 1   -1  -31   12 o  115.004   6.0793  152.757   15.971  139.455   23.366  164.421   21.879  109.273   9.4193  118.993   8.0684 -9.719452 12.40254 
1 1 1   -1  -31   13 o  233.275   10.695  634.798   57.040  634.798   57.040   0.0000   0.0000  233.275   10.695  ?   ?  0.000000 10.69479 
1 1 1   -1  -31   14 o  189.709   9.8368  419.307   42.634  419.307   42.634   0.0000   0.0000  189.709   9.8368  ?   ?  0.000000 9.836763 
1 1 1   -1  -31   15 o  164.935   6.5001  314.274   24.529  336.469   35.375  293.721   34.042  170.038   9.1082  158.760   9.3955 11.27818 13.08569 
1 1 1   -1  -31   16 o  139.458   6.2720  224.773   20.000  236.999   28.989  213.669   27.629  142.620   8.9112  135.380   8.9526 7.239670 12.63165 
1 1 1   -1  -31   17 o  145.760   9.4152  248.203   31.292   0.0000   0.0000  248.203   31.292  ?   ?   145.760   9.4152 0.000000 9.415195 
1 1 1   -1  -31   18 o  174.175   9.6910  354.790   38.542   0.0000   0.0000  354.790   38.542  ?   ?   174.175   9.6910 0.000000 9.691024 
1 1 1   -1  -31   19 o   72.973   11.103   63.847   17.990   0.0000   0.0000   63.847   17.990  ?   ?    72.973   11.103 0.000000 11.10345 
1 1 1   -1  -31   20 o  102.293   6.3677  121.432   14.858  103.241   20.588  141.207   21.465   93.486   9.7497  109.809   8.5954 -16.32344 12.99758 
1 1 1   -1  -31   21 o  108.541   6.6922  136.969   16.571  105.841   22.912  171.110   23.995   94.239   10.800  120.801   8.7235 -26.56223 13.88334 
1 1 1   -1  -31   22 o   35.270   11.111   14.629   10.030   14.084   14.383   15.146   13.995   36.850   13.297   37.405   13.157 -0.5553093 18.70607 
1 1 1   -1  -31   23 o  128.646   6.5936  192.684   19.380  184.907   28.005  199.831   26.847  124.825   9.8670  130.136   9.0558 -5.311012 13.39272 
1 1 1   -1  -31   24 o   56.794   9.1694   38.935   11.532   21.531   16.398   55.963   16.220   42.598   14.267   67.763   10.804 -25.16503 17.89585 
1 1 1   -1  -31   25 o   59.919   11.196   44.462   14.813   44.462   14.813   0.0000   0.0000   59.919   11.196  ?   ?  0.000000 11.19588 
1 1 1   -1  -31   26 o   75.256   7.5716   67.333   12.885   62.399   18.424   72.056   18.028   70.677   11.786   76.651   10.538 -5.974495 15.81013 
1 1 1   -1  -31   27 o   61.293   7.3609   44.948   10.136   55.933   14.648   34.855   14.041   67.489   9.7498   52.148   11.995 15.34098 15.45779 
1 1 1   -1  -31   28 o   19.389   8.3697  -0.2124   6.7867 -17.8047   12.112   7.8384   8.1937   18.927   9.1532   27.404   10.015 -8.477543 13.56747 
1 1 1   -1  -31   29 o   68.241   10.068   58.363   15.278   0.0000   0.0000   58.363   15.278  ?   ?    68.241   10.068 0.000000 10.06825 
1 1 1   -1  -31   30 o   64.343   7.5813   50.375   10.968   44.732   17.169   54.265   14.257   57.325   13.320   65.622   9.7748 -8.296909 16.52138 
1 1 1   -1  -31   31 o   49.514   8.9477   31.016   9.7826   29.821   15.934   31.739   12.393   46.018   13.920   48.849   11.293 -2.830837 17.92521 
1 1 1   -1  -31   32 o   34.034   10.015   15.195   8.3352   17.101   11.759   13.271   11.816   35.840   12.082   32.822   12.022 3.017662 17.04374 
1 1 1   -1  -31   33 o   41.868   10.020   23.446   9.4887   27.588   14.380   20.252   12.628   43.508   13.238   37.992   12.513 5.515564 18.21589 
1 1 1   -1  -31   34 o   63.449   12.658   57.807   17.766   57.807   17.766   0.0000   0.0000   63.449   12.658  ?   ?  0.000000 12.65831 
1 1 1   -1  -31   35 o   88.611   10.947  107.723   21.765  107.723   21.765   0.0000   0.0000   88.611   10.947  ?   ?  0.000000 10.94705 
1 1 1   -1  -30    1 o  175.218   6.6186  353.696   26.538  370.270   38.489  338.677   36.639  178.825   9.4220  171.012   9.3817 7.813126 13.29628 
1 1 1   -1  -30    2 o  198.164   10.054  455.084   45.523  455.084   45.523   0.0000   0.0000  198.164   10.054  ?   ?  0.000000 10.05378 
1 1 1   -1  -30    3 o  128.687   9.5306  192.313   27.917  192.313   27.917   0.0000   0.0000  128.687   9.5306  ?   ?  0.000000 9.530649 
1 1 1   -1  -30    4 o  134.091   6.3980  207.294   19.610  212.048   28.507  203.023   27.019  135.202   9.2533  132.330   8.9594 2.872040 12.88003 
1 1 1   -1  -30    5 o  453.675   11.524  2388.47  119.757  2217.48  170.371  2555.47  168.371  433.890   17.162  466.806   15.756 -32.91666 23.29813 
1 1 1   -1  -30    6 o   77.331   7.0139   69.409   12.299   61.955   17.956   75.997   16.880   72.289   11.197   80.586   9.3083 -8.297813 14.56081 
1 1 1   -1  -30    7 o  186.779   9.3107  404.105   39.741   0.0000   0.0000  404.105   39.741  ?   ?   186.779   9.3107 0.000000 9.310749 
1 1 1   -1  -30    8 o  129.644   8.4050  194.775   24.845   0.0000   0.0000  194.775   24.845  ?   ?   129.644   8.4050 0.000000 8.405002 
1 1 1   -1  -30    9 o   55.626   6.9151   36.180   8.6282   48.598   14.026   28.620   10.944   64.076   9.8645   48.834   10.109 15.24142 14.12449 
1 1 1   -1  -30   10 o  159.263   6.3827  292.460   23.256  286.031   33.624  298.356   32.201  156.961   9.3873  160.443   8.7884 -3.481796 12.85917 
1 1 1   -1  -30   11 o   10.225   4.9589  -6.1582   3.6193  -9.3775   7.5249  -5.1892   4.1282   15.974   7.5865   11.826   5.6172 4.148215 9.439670 
1 1 1   -1  -30   12 o   33.766   8.3068   13.694   6.3850   22.573   10.360   8.2562   8.1079   43.248   10.546   28.451   10.014 14.79668 14.54280 
1 1 1   -1  -30   13 o  106.299   8.7024  131.564   21.021  131.564   21.021   0.0000   0.0000  106.299   8.7024  ?   ?  0.000000 8.702410 
1 1 1   -1  -30   14 o  127.854   9.0277  190.245   26.290  190.245   26.290   0.0000   0.0000  127.854   9.0277  ?   ?  0.000000 9.027681 
1 1 1   -1  -30   15 o   62.656   10.172   46.745   14.110   46.745   14.110   0.0000   0.0000   62.656   10.172  ?   ?  0.000000 10.17193 
1 1 1   -1  -30   16 o  104.952   8.2505  128.236   19.691   0.0000   0.0000  128.236   19.691  ?   ?   104.952   8.2505 0.000000 8.250546 
1 1 1   -1  -30   17 o  135.350   6.2298  211.640   19.278  238.753   28.144  187.674   26.461  143.283   8.6079  126.846   9.1613 16.43652 12.57081 
1 1 1   -1  -30   18 o  140.175   6.4029  227.168   20.521  224.595   29.132  229.702   28.911  138.744   9.2115  140.366   9.0327 -1.622101 12.90120 
1 1 1   -1  -30   19 o  173.706   9.7181  352.554   38.544   0.0000   0.0000  352.554   38.544  ?   ?   173.706   9.7181 0.000000 9.718118 
1 1 1   -1  -30   20 o   84.863   10.337   85.368   19.696   0.0000   0.0000   85.368   19.696  ?   ?    84.863   10.337 0.000000 10.33709 
1 1 1   -1  -30   21 o  109.417   6.3341  138.800   15.820  119.051   21.927  160.242   22.847  100.533   9.6317  117.063   8.5731 -16.52988 12.89449 
1 1 1   -1  -30   22 o   74.530   7.4048   65.052   12.484   63.382   16.995   67.009   18.400   72.792   10.486   74.711   11.079 -1.919403 15.25452 
1 1 1   -1  -30   23 o   56.220   8.7347   37.744   10.892   53.715   16.668   25.842   14.389   66.546   11.332   45.872   13.059 20.67421 17.28972 
1 1 1   -1  -30   24 o  116.032   6.8289  156.901   18.085  166.558   25.722  147.461   25.431  118.656   9.5365  111.404   10.066 7.252045 13.86634 
1 1 1   -1  -30   25 o   25.827   9.9504   5.4331   8.3204   13.238   10.698  -6.5150   13.237   34.151   11.524   24.334   11.022 9.816875 15.94661 
1 1 1   -1  -30   26 o   36.493   12.992   14.615   13.681   14.615   13.681   0.0000   0.0000   36.493   12.992  ?   ?  0.000000 12.99217 
1 1 1   -1  -30   27 o   63.803   7.4831   48.474   10.737   60.112   15.229   36.970   15.141   70.320   9.7055   53.896   12.498 16.42374 15.82408 
1 1 1   -1  -30   28 o   97.322   9.9879  115.473   21.968  115.473   21.968   0.0000   0.0000   97.322   9.9879  ?   ?  0.000000 9.987863 
1 1 1   -1  -30   29 o   40.084   9.9831   20.300   9.1387   33.418   14.897   12.385   11.572   50.491   12.842   33.192   11.934 17.29922 17.53099 
1 1 1   -1  -30   30 o   90.730   9.9221  102.127   20.301   0.0000   0.0000  102.127   20.301  ?   ?    90.730   9.9221 0.000000 9.922125 
1 1 1   -1  -30   31 o   98.931   6.9695  117.312   15.705  154.659   22.924   84.276   21.560  112.082   8.9973   80.353   12.078 31.72860 15.06074 
1 1 1   -1  -30   32 f   71.957   11.632   68.139   18.533   68.139   18.533   0.0000   0.0000   71.957   11.632  ?   ?  0.000000 11.63179 
1 1 1   -1  -30   33 o   55.913   8.5956   39.468   10.665   45.092   16.036   35.006   14.282   57.040   12.600   50.165   12.472 6.875088 17.72924 
1 1 1   -1  -30   34 f   20.314   8.7244   0.8682   7.3026   3.5559   10.343  -1.8037   10.312   25.023   10.551   22.079   9.8879 2.944433 14.45983 
1 1 1   -1  -30   35 o   42.422   12.405   26.177   12.823   26.177   12.823   0.0000   0.0000   42.422   12.405  ?   ?  0.000000 12.40458 
1 1 1   -1  -30   36 o   28.532   11.915   7.3527   12.996   7.3527   12.996   0.0000   0.0000   28.532   11.915  ?   ?  0.000000 11.91495 
1 1 1   -1  -29    1 o  109.679   6.3128  138.721   15.805  130.504   22.784  146.343   21.944  105.958   9.4801  112.383   8.5825 -6.425797 12.78793 
1 1 1   -1  -29    2 f  273.995   8.0382  865.132   50.435  903.374   72.551  829.369   70.160  279.255   11.357  267.525   11.467 11.72968 16.13874 
1 1 1   -1  -29    3 o   22.499   9.9811  -3.6328   10.252  -3.6328   10.252   0.0000   0.0000   22.499   9.9811  ?   ?  0.000000 9.981126 
1 1 1   -1  -29    4 o  464.834   16.788  2530.15  178.606  2530.15  178.606   0.0000   0.0000  464.834   16.788  ?   ?  0.000000 16.78850 
1 1 1   -1  -29    5 o  208.360   7.1304  500.073   34.008  478.913   48.735  520.159   47.480  203.314   10.492  212.053   9.7937 -8.738403 14.35234 
1 1 1   -1  -29    6 o  139.964   6.2811  225.669   20.102  231.136   29.842  221.127   27.199  141.243   9.2676  138.238   8.6256 3.004562 12.66055 
1 1 1   -1  -29    7 o  177.003   6.6342  360.867   26.872  368.322   39.370  354.364   36.769  178.343   9.6659  175.006   9.1971 3.336472 13.34226 
1 1 1   -1  -29    8 o  207.976   7.0315  498.378   33.476  536.525   48.638  464.042   46.145  215.262   9.8826  200.118   10.091 15.14420 14.12435 
1 1 1   -1  -29    9 o  233.867   10.344  633.934   55.321   0.0000   0.0000  633.934   55.321  ?   ?   233.867   10.344 0.000000 10.34425 
1 1 1   -1  -29   10 o  213.884   7.0694  527.308   34.615  564.668   49.738  492.218   48.204  220.766   9.8526  205.998   10.240 14.76804 14.20996 
1 1 1   -1  -29   11 o  154.671   6.3323  275.721   22.405  298.110   32.469  255.369   30.957  160.429   8.8628  148.395   9.1444 12.03423 12.73456 
1 1 1   -1  -29   12 f  142.733   8.9532  236.309   29.148  236.309   29.148   0.0000   0.0000  142.733   8.9532  ?   ?  0.000000 8.953204 
1 1 1   -1  -29   13 o   64.336   6.3618   48.109   9.2601   33.675   14.077   59.119   12.295   52.781   11.917   71.191   7.6535 -18.40948 14.16317 
1 1 1   -1  -29   14 f  216.922   7.1158  543.037   35.338  581.358   50.571  506.469   49.401  223.759   9.8831  208.687   10.358 15.07201 14.31690 
1 1 1   -1  -29   15 o  211.100   9.9489  517.990   48.011   0.0000   0.0000  517.990   48.011  ?   ?   211.100   9.9489 0.000000 9.948917 
1 1 1   -1  -29   16 o  186.992   9.7737  406.737   41.751  406.737   41.751   0.0000   0.0000  186.992   9.7737  ?   ?  0.000000 9.773702 
1 1 1   -1  -29   17 o  137.925   6.2557  219.648   19.728  223.007   28.504  216.559   27.333  138.438   9.0308  136.469   8.7835 1.969193 12.59785 
1 1 1   -1  -29   18 o  195.568   6.8890  441.898   30.837  447.038   44.154  437.003   43.086  195.894   9.8640  193.719   9.7334 2.175522 13.85772 
1 1 1   -1  -29   19 o  340.369   9.3178  1346.39   72.636  1314.45  102.973  1378.02  102.475  333.812   13.484  342.076   13.092 -8.264648 18.79390 
1 1 1   -1  -29   20 o   98.308   9.8999  113.631   22.008   0.0000   0.0000  113.631   22.008  ?   ?    98.308   9.8999 0.000000 9.899884 
1 1 1   -1  -29   21 o  169.601   9.6988  336.284   37.552   0.0000   0.0000  336.284   37.552  ?   ?   169.601   9.6988 0.000000 9.698795 
1 1 1   -1  -29   22 o  238.646   7.6362  660.929   41.722  562.602   58.610  761.946   59.407  218.312   11.754  255.051   10.181 -36.73882 15.55042 
1 1 1   -1  -29   23 o   28.345   10.205   7.9886   8.4653   4.4471   10.754   13.757   13.726   27.635   11.105   36.431   13.009 -8.795885 17.10400 
1 1 1   -1  -29   24 o   24.039   10.844  -6.0184   12.654  -6.0184   12.654   0.0000   0.0000   24.039   10.844  ?   ?  0.000000 10.84364 
1 1 1   -1  -29   25 o  101.847   6.9346  120.999   16.094  104.226   22.793  137.678   22.729   93.292   10.860  107.959   9.2734 -14.66737 14.28076 
1 1 1   -1  -29   26 o   78.111   7.5646   71.841   13.376   77.111   19.033   66.698   18.803   79.959   10.648   73.987   11.456 5.972237 15.63993 
1 1 1   -1  -29   27 o  134.326   9.6686  215.131   29.574  215.131   29.574   0.0000   0.0000  134.326   9.6686  ?   ?  0.000000 9.668604 
1 1 1   -1  -29   28 f   94.932   6.7944  105.962   14.688  105.388   20.153  106.612   21.454   93.557   9.5291   93.814   10.136 -0.2566986 13.91218 
1 1 1   -1  -29   29 o   93.186   7.0352  102.709   14.918   91.579   21.291  113.442   20.909   86.048   11.048   96.741   9.5525 -10.69241 14.60490 
1 1 1   -1  -29   30 o   30.147   10.650   10.167   9.1783  -7.8160   14.049   23.559   12.123   24.216   11.116   42.763   11.921 -18.54707 16.29983 
1 1 1   -1  -29   31 o   39.234   12.616   19.781   12.878   0.0000   0.0000   19.781   12.878  ?   ?    39.234   12.616 0.000000 12.61640 
1 1 1   -1  -29   32 o   28.146   9.9199   9.0636   7.9587   13.571   13.881   6.8562   9.7140   34.540   12.958   27.420   10.700 7.120085 16.80477 
1 1 1   -1  -29   33 o   48.517   9.3900   30.050   10.066   28.855   15.244   30.974   13.404   45.475   13.585   47.779   12.198 -2.303841 18.25713 
1 1 1   -1  -29   34 o   34.117   10.421   15.304   8.9009   17.934   13.580   13.323   11.785   36.704   12.956   32.862   12.010 3.842026 17.66677 
1 1 1   -1  -29   35 o   49.182   8.6318   31.033   9.3773   19.995   14.807   38.424   12.117   37.760   13.508   53.790   10.200 -16.03000 16.92628 
1 1 1   -1  -29   36 o   18.131   8.7710 -14.4454   11.143 -14.4454   11.143   0.0000   0.0000   18.131   8.7710  ?   ?  0.000000 8.770995 
1 1 1   -1  -29   37 o   28.621   11.972   7.3606   13.155   7.3606   13.155   0.0000   0.0000   28.621   11.972  ?   ?  0.000000 11.97236 
1 1 1   -1  -28    1 o   84.743   6.4290   82.987   12.396   81.577   18.282   84.186   16.866   83.576   9.7234   85.063   8.7750 -1.486847 13.09750 
1 1 1   -1  -28    2 o  242.481   7.5364  676.873   41.842  660.670   60.155  692.061   58.239  238.971   11.010  244.713   10.405 -5.742050 15.14912 
1 1 1   -1  -28    3 o  252.547   7.7004  734.353   44.529  721.589   63.933  746.380   62.057  249.717   11.197  254.086   10.678 -4.369476 15.47177 
1 1 1   -1  -28    4 o   35.394   10.440   14.674   9.0491  -2.0495   12.784   31.467   12.811   26.293   11.418   51.216   11.222 -24.92350 16.00942 
1 1 1   -1  -28    5 o  315.089   12.591  1151.10   90.765  1151.10   90.765   0.0000   0.0000  315.089   12.591  ?   ?  0.000000 12.59101 
1 1 1   -1  -28    6 o  515.873   12.576  3081.58  148.719  3513.78  211.465  2658.62  209.195  548.421   16.840  475.594   19.227 72.82639 25.55901 
1 1 1   -1  -28    7 o  246.986   7.5967  702.575   42.962  719.588   61.946  686.808   59.634  249.344   10.863  243.623   10.704 5.721634 15.25062 
1 1 1   -1  -28    8 f  154.644   6.2975  275.323   22.279  299.551   32.337  253.433   30.738  160.992   8.7954  147.995   9.1039 12.99634 12.65860 
1 1 1   -1  -28    9 o  227.272   7.2634  594.909   37.795  596.803   54.224  593.119   52.707  227.054   10.445  226.406   10.181 0.6474762 14.58641 
1 1 1   -1  -28   10 o  208.850   9.7977  504.698   46.779   0.0000   0.0000  504.698   46.779  ?   ?   208.850   9.7977 0.000000 9.797728 
1 1 1   -1  -28   12 o  237.042   7.4117  647.740   40.226  740.404   57.701  560.118   56.109  252.876   9.9731  219.595   11.183 33.28119 14.98378 
1 1 1   -1  -28   13 o   57.868   6.3098   38.977   8.2351   27.867   12.131   48.472   11.215   48.082   11.213   64.394   7.7531 -16.31212 13.63219 
1 1 1   -1  -28   14 o   43.371   9.5753   22.596   9.2653   0.0000   0.0000   22.596   9.2653  ?   ?    43.371   9.5753 0.000000 9.575253 
1 1 1   -1  -28   15 o  106.024   5.9912  129.746   14.503  125.307   21.335  133.559   19.773  103.721   9.0637  107.273   8.1006 -3.551773 12.15605 
1 1 1   -1  -28   16 o   89.434   6.0268   92.469   12.284  107.471   18.395   80.392   16.504   96.084   8.4366   82.929   8.8162 13.15451 12.20249 
1 1 1   -1  -28   17 o  192.177   9.8268  429.339   43.149  429.339   43.149   0.0000   0.0000  192.177   9.8268  ?   ?  0.000000 9.826754 
1 1 1   -1  -28   18 o   21.256   9.3139  -2.0025   8.6716  -2.0025   8.6716   0.0000   0.0000   21.256   9.3139  ?   ?  0.000000 9.313871 
1 1 1   -1  -28   19 o  124.830   8.6199  181.260   24.516   0.0000   0.0000  181.260   24.516  ?   ?   124.830   8.6199 0.000000 8.619864 
1 1 1   -1  -28   20 o  291.314   8.4265  983.556   56.215  928.475   79.647  1038.23   79.354  281.240   12.384  297.829   11.645 -16.58893 16.99905 
1 1 1   -1  -28   21 o  225.544   10.608  594.642   54.695   0.0000   0.0000  594.642   54.695  ?   ?   225.544   10.608 0.000000 10.60809 
1 1 1   -1  -28   22 o   58.032   11.262   40.707   14.442   0.0000   0.0000   40.707   14.442  ?   ?    58.032   11.262 0.000000 11.26225 
1 1 1   -1  -28   23 o  282.429   8.3400  927.102   53.939  861.330   76.107  993.478   76.455  270.015   12.328  290.581   11.500 -20.56668 16.85902 
1 1 1   -1  -28   24 o   50.262   8.6134   30.187   9.5676   21.378   12.044   45.251   15.751   42.016   11.943   61.034   11.683 -19.01817 16.70660 
1 1 1   -1  -28   25 o   42.994   10.758   22.585   10.576   34.059   14.945   11.074   14.969   52.553   12.574   35.318   13.411 17.23458 18.38342 
1 1 1   -1  -28   26 o   66.109   7.8375   51.589   11.647   58.527   15.776   43.277   17.268   69.837   10.151   59.041   13.100 10.79595 16.57289 
1 1 1   -1  -28   27 o   96.104   7.0092  108.029   15.336  127.733   21.766   88.604   21.611  103.813   9.2425   85.590   11.289 18.22306 14.59018 
1 1 1   -1  -28   28 o   50.438   13.057   32.133   15.215   32.133   15.215   0.0000   0.0000   50.438   13.057  ?   ?  0.000000 13.05739 
1 1 1   -1  -28   29 f  200.452   7.2108  471.858   33.082  380.029   46.313  567.523   47.270  176.617   11.501  217.984   9.4821 -41.36700 14.90593 
1 1 1   -1  -28   30 o   58.906   8.8436   42.218   11.574   39.201   16.656   45.034   16.094   54.930   13.358   59.460   12.216 -4.530518 18.10156 
1 1 1   -1  -28   31 o  113.151   6.6727  151.308   17.232  148.184   25.306  154.008   23.530  109.835   10.165  112.667   9.1897 -2.831619 13.70360 
1 1 1   -1  -28   32 o  116.401   9.5704  166.562   25.313   0.0000   0.0000  166.562   25.313  ?   ?   116.401   9.5704 0.000000 9.570400 
1 1 1   -1  -28   33 o   55.251   8.7746   37.990   10.743   22.027   16.145   50.675   14.391   40.900   14.148   63.114   10.302 -22.21382 17.50100 
1 1 1   -1  -28   34 o   33.585   10.609   14.498   9.1391   20.661   14.124   10.058   11.987   39.247   13.241   30.915   11.935 8.331577 17.82578 
1 1 1   -1  -28   35 o   67.620   10.900   60.362   16.323   60.362   16.323   0.0000   0.0000   67.620   10.900  ?   ?  0.000000 10.90032 
1 1 1   -1  -28   36 o   23.009   9.2563   4.2698   7.4805   3.1119   10.549   5.4409   10.609   24.905   10.585   26.376   10.867 -1.470924 15.17033 
1 1 1   -1  -28   38 o   68.148   12.104   66.370   18.217   66.370   18.217   0.0000   0.0000   68.148   12.104  ?   ?  0.000000 12.10409 
1 1 1   -1  -27    1 o  170.483   6.5942  334.366   25.723  356.357   37.580  314.980   35.285  175.690   9.3643  165.146   9.3584 10.54378 13.23895 
1 1 1   -1  -27    2 o  272.404   8.0371  854.051   50.134  802.884   71.782  902.781   70.051  263.455   11.916  279.588   10.951 -16.13306 16.18364 
1 1 1   -1  -27    3 o  244.150   10.905  688.758   60.882  688.758   60.882   0.0000   0.0000  244.150   10.905  ?   ?  0.000000 10.90520 
1 1 1   -1  -27    4 o  290.233   8.2357  969.715   54.740  1119.74   78.669  828.890   76.218  311.373   11.038  267.549   12.461 43.82364 16.64699 
1 1 1   -1  -27    5 o   93.064   6.1575   99.907   13.063  114.294   20.399   89.907   17.007   99.231   9.0677   87.985   8.5391 11.24551 12.45550 
1 1 1   -1  -27    6 o  230.404   10.613  613.546   55.908  613.546   55.908   0.0000   0.0000  230.404   10.613  ?   ?  0.000000 10.61338 
1 1 1   -1  -27    7 o  160.663   9.2478  298.286   33.917  298.286   33.917   0.0000   0.0000  160.663   9.2478  ?   ?  0.000000 9.247763 
1 1 1   -1  -27    8 o  338.014   9.1048  1317.02   70.487  1468.14  100.546  1170.97   98.843  356.068   12.336  317.591   13.608 38.47653 18.36730 
1 1 1   -1  -27    9 o  255.861   7.7053  753.818   45.144  770.671   64.601  737.733   63.111  258.113   10.942  252.530   10.928 5.582779 15.46444 
1 1 1   -1  -27   10 o   61.594   9.2517   44.684   12.660   44.684   12.660   0.0000   0.0000   61.594   9.2517  ?   ?  0.000000 9.251733 
1 1 1   -1  -27   11 o  222.751   10.106  573.882   51.470   0.0000   0.0000  573.882   51.470  ?   ?   222.751   10.106 0.000000 10.10563 
1 1 1   -1  -27   12 o  144.610   8.6861  241.866   28.662   0.0000   0.0000  241.866   28.662  ?   ?   144.610   8.6861 0.000000 8.686058 
1 1 1   -1  -27   14 o   30.568   8.4491   11.099   6.1181   15.169   9.9532   8.6271   7.7565   36.132   11.017   28.597   9.8098 7.534624 14.75156 
1 1 1   -1  -27   15 o  121.280   6.0234  169.568   16.694  169.626   23.927  169.512   23.304  120.927   8.6891  120.924   8.4598 0.3494263E-02 12.12723 
1 1 1   -1  -27   16 o  146.671   8.9976  249.451   30.107  249.451   30.107   0.0000   0.0000  146.671   8.9976  ?   ?  0.000000 8.997575 
1 1 1   -1  -27   17 o  154.200   6.3347  274.172   22.345  283.026   31.924  265.668   31.287  156.218   8.9519  151.314   9.0612 4.904099 12.73737 
1 1 1   -1  -27   18 o  191.675   9.7326  426.756   42.625  426.756   42.625   0.0000   0.0000  191.675   9.7326  ?   ?  0.000000 9.732557 
1 1 1   -1  -27   19 o   35.779   11.478   14.580   10.663   14.580   10.663   0.0000   0.0000   35.779   11.478  ?   ?  0.000000 11.47822 
1 1 1   -1  -27   20 o  222.776   7.2643  573.430   37.050  632.513   52.888  516.498   51.917  233.194   9.9160  210.393   10.800 22.80075 14.66194 
1 1 1   -1  -27   21 o  216.107   7.2664  539.882   35.948  500.868   50.631  579.541   51.047  207.115   10.700  223.076   10.008 -15.96170 14.65050 
1 1 1   -1  -27   22 o   22.354   8.9361   2.8880   6.9260   14.625   9.2256 -12.2697   10.484   35.234   10.578   19.070   9.0270 16.16448 13.90605 
1 1 1   -1  -27   23 o  125.423   9.5342  184.023   27.208   0.0000   0.0000  184.023   27.208  ?   ?   125.423   9.5342 0.000000 9.534245 
1 1 1   -1  -27   24 o  134.484   6.5002  209.385   19.980  192.458   27.403  228.600   29.196  128.221   9.3876  139.867   9.1559 -11.64549 13.11327 
1 1 1   -1  -27   25 o  151.922   6.6429  267.392   23.080  277.324   32.088  256.748   33.220  154.005   9.1299  147.920   9.8526 6.084396 13.43243 
1 1 1   -1  -27   26 o   45.278   10.523   25.011   10.714   21.987   15.109   28.070   15.195   43.074   13.646   47.813   13.353 -4.738583 19.09204 
1 1 1   -1  -27   27 o   16.716   7.8728  -8.3709   7.7913 -17.4140   9.9929   5.6495   12.443   16.735   8.1444   29.874   11.965 -13.13849 14.47421 
1 1 1   -1  -27   28 o  165.828   6.8551  320.284   26.003  311.509   36.758  329.074   36.791  162.128   9.9376  166.799   9.6630 -4.670609 13.86107 
1 1 1   -1  -27   29 o   24.906   10.957  -2.3443   12.110  -2.3443   12.110   0.0000   0.0000   24.906   10.957  ?   ?  0.000000 10.95672 
1 1 1   -1  -27   30 o   38.622   13.610   17.070   14.982   17.070   14.982   0.0000   0.0000   38.622   13.610  ?   ?  0.000000 13.61047 
1 1 1   -1  -27   31 o  169.302   6.8885  337.399   26.679  329.146   37.447  345.906   38.021  164.889   9.9529  169.140   9.8483 -4.251495 14.00171 
1 1 1   -1  -27   32 o   28.432   10.109   8.8625   8.2806   19.266   11.464  -2.4847   11.973   38.952   11.813   24.303   10.784 14.64884 15.99487 
1 1 1   -1  -27   33 f   82.182   10.065   84.115   18.566   0.0000   0.0000   84.115   18.566  ?   ?    82.182   10.065 0.000000 10.06461 
1 1 1   -1  -27   34 o  100.495   10.228  127.045   23.235  127.045   23.235   0.0000   0.0000  100.495   10.228  ?   ?  0.000000 10.22771 
1 1 1   -1  -27   35 o   15.967   7.5780  -8.1407   7.4821   0.4307   11.721 -14.0356   9.7202   24.924   10.877   16.912   8.1840 8.011957 13.61175 
1 1 1   -1  -27   36 o   46.261   11.238   29.039   11.798   0.0000   0.0000   29.039   11.798  ?   ?    46.261   11.238 0.000000 11.23770 
1 1 1   -1  -27   37 o   25.691   9.5943   7.3063   7.5914  -2.6783   10.618   17.746   10.857   21.937   9.9107   35.931   11.587 -13.99404 15.24761 
1 1 1   -1  -27   38 o   34.575   9.9732   16.189   8.3399   3.1793   11.597   30.123   12.002   25.561   10.986   46.309   11.387 -20.74876 15.82248 
1 1 1   -1  -27   39 o   89.437   10.872  110.000   21.834  110.000   21.834   0.0000   0.0000   89.437   10.872  ?   ?  0.000000 10.87247 
1 1 1   -1  -26    1 o  179.638   6.7413  371.097   27.712  348.291   40.134  391.878   38.311  173.657   10.125  184.365   9.0926 -10.70807 13.60876 
1 1 1   -1  -26    2 o  444.029   11.181  2273.10  113.719  2297.34  161.907  2249.51  159.760  445.079   15.894  440.430   15.849 4.649292 22.44553 
1 1 1   -1  -26    3 o  333.518   9.0229  1280.30   68.923  1353.08   98.609  1210.79   96.374  342.209   12.591  323.600   13.018 18.60889 18.11090 
1 1 1   -1  -26    4 o  270.732   7.9103  843.108   49.042  925.951   70.459  765.259   68.303  283.298   10.869  257.384   11.606 25.91425 15.90082 
1 1 1   -1  -26    5 o  355.749   9.4430  1457.36   76.943  1533.57  109.857  1383.98  107.799  364.147   13.182  345.801   13.625 18.34631 18.95779 
1 1 1   -1  -26    6 o   66.279   6.1402   50.870   9.2234   56.423   14.001   46.612   12.260   69.459   9.0046   63.071   8.7115 6.388126 12.52887 
1 1 1   -1  -26    7 o  425.931   15.505  2106.01  151.140  2106.01  151.140   0.0000   0.0000  425.931   15.505  ?   ?  0.000000 15.50485 
1 1 1   -1  -26    8 o  135.093   8.9386  210.931   27.527  210.931   27.527   0.0000   0.0000  135.093   8.9386  ?   ?  0.000000 8.938640 
1 1 1   -1  -26    9 o  340.663   13.155  1344.31  102.538  1344.31  102.538   0.0000   0.0000  340.663   13.155  ?   ?  0.000000 13.15454 
1 1 1   -1  -26   10 o  173.789   6.5255  347.500   25.951  376.181   37.406  320.886   36.034  180.521   9.0680  166.635   9.4720 13.88670 13.11283 
1 1 1   -1  -26   11 o  275.811   8.0263  876.019   50.695  968.502   72.415  787.132   70.993  289.453   10.933  260.693   11.911 28.76074 16.16764 
1 1 1   -1  -26   12 o  121.055   8.3955  169.514   23.154   0.0000   0.0000  169.514   23.154  ?   ?   121.055   8.3955 0.000000 8.395468 
1 1 1   -1  -26   13 o  193.156   9.4951  431.248   41.916   0.0000   0.0000  431.248   41.916  ?   ?   193.156   9.4951 0.000000 9.495123 
1 1 1   -1  -26   14 o  119.860   8.7065  166.423   23.760  166.423   23.760   0.0000   0.0000  119.860   8.7065  ?   ?  0.000000 8.706505 
1 1 1   -1  -26   15 o  171.554   6.5332  338.939   25.647  381.964   36.861  298.568   35.706  181.783   8.8722  160.516   9.7495 21.26715 13.18211 
1 1 1   -1  -26   16 o  175.479   6.5772  354.740   26.412  401.139   38.025  311.488   36.713  186.235   8.9325  163.894   9.8164 22.34079 13.27220 
1 1 1   -1  -26   17 f  237.548   7.4453  650.759   40.495  778.779   57.874  527.964   56.681  259.339   9.7520  212.975   11.654 46.36427 15.19581 
1 1 1   -1  -26   18 o  185.713   6.7047  397.623   28.498  404.280   40.587  391.150   40.022  186.720   9.5133  183.649   9.5391 3.070450 13.47210 
1 1 1   -1  -26   20 o  103.740   8.9704  125.435   21.124  125.435   21.124   0.0000   0.0000  103.740   8.9704  ?   ?  0.000000 8.970401 
1 1 1   -1  -26   21 o  190.436   6.7748  418.649   29.529  413.634   42.041  423.532   41.485  188.575   9.7583  190.893   9.5099 -2.318207 13.62577 
1 1 1   -1  -26   22 o  222.714   7.3626  573.378   37.539  545.690   52.813  601.648   53.366  216.254   10.686  227.247   10.270 -10.99303 14.82162 
1 1 1   -1  -26   23 o   76.674   7.0307   68.431   12.220   50.443   15.941   94.068   19.031   64.888   11.116   89.536   9.4124 -24.64828 14.56588 
1 1 1   -1  -26   25 o  154.935   6.6162  277.799   23.445  256.633   32.367  301.165   34.007  148.122   9.5833  160.605   9.2761 -12.48283 13.33745 
1 1 1   -1  -26   26 f   42.301   9.7946   21.712   9.3107   21.919   11.874   21.382   15.003   42.498   11.780   42.687   13.606 -0.1891212 17.99713 
1 1 1   -1  -26   27 o   43.071   10.733   22.646   10.559   26.361   14.858   18.856   15.009   46.443   13.285   40.713   13.649 5.730606 19.04724 
1 1 1   -1  -26   28 o   88.072   6.7152   90.456   13.456   72.828   18.990  108.232   19.069   77.818   10.947   95.839   8.7769 -18.02060 14.03106 
1 1 1   -1  -26   29 o   26.977   10.037   6.7688   8.2929   11.889   10.641  -1.1537   13.235   33.021   11.482   26.760   11.619 6.261705 16.33555 
1 1 1   -1  -26   30 o  154.665   9.7712  284.976   34.468  284.976   34.468   0.0000   0.0000  154.665   9.7712  ?   ?  0.000000 9.771188 
1 1 1   -1  -26   31 o  127.051   9.8427  194.186   28.444  194.186   28.444   0.0000   0.0000  127.051   9.8427  ?   ?  0.000000 9.842739 
1 1 1   -1  -26   32 o   26.503   10.371   5.6721   9.1466  -9.6697   13.602   18.334   12.357   23.216   10.757   38.506   12.357 -15.28964 16.38287 
1 1 1   -1  -26   33 o   22.555   10.350  -6.9643   12.164  -6.9643   12.164   0.0000   0.0000   22.555   10.350  ?   ?  0.000000 10.34983 
1 1 1   -1  -26   34 o   14.038   6.9422 -17.8045   8.2308   0.0000   0.0000 -17.8045   8.2308  ?   ?    14.038   6.9422 0.000000 6.942227 
1 1 1   -1  -26   35 o   87.127   9.4417   94.602   18.557   0.0000   0.0000   94.602   18.557  ?   ?    87.127   9.4417 0.000000 9.441734 
1 1 1   -1  -26   36 o   33.501   10.480   14.514   8.9384   16.808   13.589   12.764   11.867   36.178   12.941   32.700   12.035 3.477917 17.67250 
1 1 1   -1  -26   37 o   23.606   9.3250   4.8826   7.4565   5.2761   10.515   4.4845   10.576   26.379   10.838   25.924   10.781 0.4549294 15.28729 
1 1 1   -1  -26   38 o   64.226   7.4876   51.365   10.818   55.048   15.133   47.517   15.470   64.065   10.680   58.361   11.965 5.703465 16.03814 
1 1 1   -1  -26   39 o   53.287   8.8167   36.871   10.394   41.460   15.421   33.050   14.070   53.279   12.788   47.465   12.687 5.813911 18.01414 
1 1 1   -1  -26   40 o   50.348   13.255   38.965   15.506   38.965   15.506   0.0000   0.0000   50.348   13.255  ?   ?  0.000000 13.25485 
1 1 1   -1  -25    1 o  406.588   14.708  1910.93  136.860   0.0000   0.0000  1910.93  136.860  ?   ?   406.588   14.708 0.000000 14.70755 
1 1 1   -1  -25    2 o   99.560   7.9589  114.578   18.014   0.0000   0.0000  114.578   18.014  ?   ?    99.560   7.9589 0.000000 7.958910 
1 1 1   -1  -25    3 o  229.023   7.2287  602.877   37.905  679.721   54.700  531.889   52.575  242.921   9.8430  214.733   10.714 28.18834 14.54901 
1 1 1   -1  -25    4 o   52.962   6.7309   32.718   7.9877   40.573   13.050   28.011   10.101   58.571   10.082   48.539   9.4176 10.03242 13.79666 
1 1 1   -1  -25    5 o  213.449   7.0007  523.703   34.210  574.454   49.248  476.381   47.555  223.290   9.6438  203.228   10.240 20.06212 14.06659 
1 1 1   -1  -25    6 o  334.106   9.0433  1284.33   69.201  1326.73   98.685  1243.31   97.064  338.960   12.723  328.075   12.931 10.88477 18.14054 
1 1 1   -1  -25    7 o  172.736   6.4952  343.053   25.675  345.227   37.067  341.049   35.596  172.998   9.3817  171.981   9.0606 1.016251 13.04260 
1 1 1   -1  -25    8 o  379.232   14.177  1664.43  123.037  1664.43  123.037   0.0000   0.0000  379.232   14.177  ?   ?  0.000000 14.17741 
1 1 1   -1  -25    9 o  210.913   10.091  513.323   48.651  513.323   48.651   0.0000   0.0000  210.913   10.091  ?   ?  0.000000 10.09136 
1 1 1   -1  -25   10 f  324.316   8.8749  1210.94   65.921  1299.32   93.898  1125.04   92.569  335.296   12.237  311.805   12.979 23.49115 17.83760 
1 1 1   -1  -25   11 o  151.663   8.7139  265.512   30.169   0.0000   0.0000  265.512   30.169  ?   ?   151.663   8.7139 0.000000 8.713878 
1 1 1   -1  -25   12 o  566.820   13.730  3720.00  178.402  3801.52  252.835  3639.17  251.766  569.854   19.382  557.325   19.737 12.52917 27.66259 
1 1 1   -1  -25   13 o  338.517   12.979  1328.22  100.533   0.0000   0.0000  1328.22  100.533  ?   ?   338.517   12.979 0.000000 12.97873 
1 1 1   -1  -25   14 o  156.286   8.8917  282.244   31.725   0.0000   0.0000  282.244   31.725  ?   ?   156.286   8.8917 0.000000 8.891680 
1 1 1   -1  -25   15 o  301.184   8.5013  1045.61   58.639  1090.51   83.430  1001.78   82.434  306.774   11.886  293.907   12.262 12.86682 17.07689 
1 1 1   -1  -25   16 o  110.995   6.0724  142.010   15.392  157.839   22.421  127.898   21.169  116.747   8.4343  104.965   8.8808 11.78236 12.24765 
1 1 1   -1  -25   17 o  309.043   8.6478  1102.07   61.206  1215.09   87.025  991.437   86.100  323.615   11.750  291.907   12.898 31.70758 17.44787 
1 1 1   -1  -25   18 o   40.944   7.1191   19.853   6.4397   15.807   9.8876   22.833   8.4863   36.714   10.934   43.719   8.7728 -7.004765 14.01845 
1 1 1   -1  -25   19 o  285.108   8.2454  938.594   53.835  1026.42   76.524  852.542   75.749  297.233   11.251  270.512   12.247 26.72165 16.63024 
1 1 1   -1  -25   20 o  123.145   8.9271  176.188   25.030  176.188   25.030   0.0000   0.0000  123.145   8.9271  ?   ?  0.000000 8.927079 
1 1 1   -1  -25   21 o  189.177   9.6655  415.671   41.778  415.671   41.778   0.0000   0.0000  189.177   9.6655  ?   ?  0.000000 9.665513 
1 1 1   -1  -25   22 o  125.659   8.6674  183.529   24.815   0.0000   0.0000  183.529   24.815  ?   ?   125.659   8.6674 0.000000 8.667403 
1 1 1   -1  -25   23 o  126.649   6.1386  185.211   17.770  205.023   25.338  166.039   24.926  132.864   8.3615  119.343   9.1815 13.52131 12.41829 
1 1 1   -1  -25   24 o  169.419   6.7844  331.699   26.296  274.196   36.611  392.983   37.795  153.114   10.494  183.881   8.9933 -30.76720 13.82014 
1 1 1   -1  -25   25 o   92.096   10.140   99.931   21.054   0.0000   0.0000   99.931   21.054  ?   ?    92.096   10.140 0.000000 10.14000 
1 1 1   -1  -25   26 o  126.247   6.4864  184.525   18.710  154.300   25.454  220.043   27.594  114.663   9.7769  137.342   8.8105 -22.67939 13.16103 
1 1 1   -1  -25   27 f  135.865   6.4112  213.751   19.912  172.914   27.615  257.979   28.739  121.247   10.025  148.753   8.4626 -27.50603 13.11913 
1 1 1   -1  -25   28 o  140.963   6.7203  230.561   21.654  208.397   30.566  252.893   30.682  132.975   10.102  146.900   9.1565 -13.92467 13.63448 
1 1 1   -1  -25   29 o  143.014   6.7371  237.727   22.026  225.838   31.090  249.706   31.209  138.290   9.8717  145.644   9.3974 -7.353210 13.62949 
1 1 1   -1  -25   30 o   47.987   9.6131   28.054   10.206   32.152   15.689   25.048   13.439   50.649   13.332   44.953   12.559 5.695454 18.31590 
1 1 1   -1  -25   31 f  128.042   9.7964  195.806   28.537  195.806   28.537   0.0000   0.0000  128.042   9.7964  ?   ?  0.000000 9.796358 
1 1 1   -1  -25   32 o   96.513   10.386  113.239   22.618  113.239   22.618   0.0000   0.0000   96.513   10.386  ?   ?  0.000000 10.38604 
1 1 1   -1  -25   33 o  149.322   9.8453  270.253   33.514  270.253   33.514   0.0000   0.0000  149.322   9.8453  ?   ?  0.000000 9.845311 
1 1 1   -1  -25   34 o   88.340   7.0109   92.884   14.082   78.673   20.331  105.988   19.523   78.794   11.602   93.165   9.2635 -14.37133 14.84688 
1 1 1   -1  -25   35 o   69.761   10.655   61.678   16.500   0.0000   0.0000   61.678   16.500  ?   ?    69.761   10.655 0.000000 10.65510 
1 1 1   -1  -25   36 o   76.967   7.2912   71.700   12.711   82.308   18.617   62.435   17.398   80.482   10.328   69.283   11.346 11.19910 15.34306 
1 1 1   -1  -25   37 o   77.819   6.9855   73.492   12.329   74.045   17.265   72.916   17.613   75.857   10.185   74.995   10.535 0.8620224 14.65343 
1 1 1   -1  -25   38 o   38.488   9.6881   19.596   8.5407   18.079   11.973   21.168   12.187   36.422   12.190   38.992   12.243 -2.570053 17.27662 
1 1 1   -1  -25   39 o   33.277   10.896   14.876   9.5801   28.293   13.416   0.9180   13.684   44.222   12.616   26.179   11.576 18.04316 17.12236 
1 1 1   -1  -25   40 o   56.332   9.4774   41.977   11.805   48.944   17.391   36.023   16.076   57.147   13.492   48.400   13.810 8.747051 19.30738 
1 1 1   -1  -25   41 o   39.616   13.851   25.160   15.496   25.160   15.496   0.0000   0.0000   39.616   13.851  ?   ?  0.000000 13.85130 
1 1 1   -1  -24    1 o  141.419   6.1812  229.901   19.991  240.187   29.703  221.384   27.028  144.325   9.0228  138.582   8.5493 5.742706 12.42982 
1 1 1   -1  -24    2 o  119.076   8.1875  163.572   22.214   0.0000   0.0000  163.572   22.214  ?   ?   119.076   8.1875 0.000000 8.187458 
1 1 1   -1  -24    3 o  171.328   8.9326  338.076   34.962   0.0000   0.0000  338.076   34.962  ?   ?   171.328   8.9326 0.000000 8.932560 
1 1 1   -1  -24    4 o  113.900   5.9312  149.247   15.434  174.317   22.721  127.772   21.030  122.945   8.1069  105.103   8.8089 17.84182 11.97161 
1 1 1   -1  -24    5 o  226.798   7.2041  591.041   37.408  636.393   53.715  548.331   52.127  235.087   9.9898  218.135   10.455 16.95258 14.46013 
1 1 1   -1  -24    6 o  138.473   6.1290  220.460   19.408  220.230   28.198  220.667   26.753  138.162   8.9511  138.346   8.4760 -0.1840668 12.32737 
1 1 1   -1  -24    7 f  240.396   10.696  666.073   58.796  666.073   58.796   0.0000   0.0000  240.396   10.696  ?   ?  0.000000 10.69565 
1 1 1   -1  -24    8 o  325.556   8.8995  1218.94   66.357  1228.70   94.529  1209.46   93.171  326.298   12.661  323.744   12.578 2.554291 17.84679 
1 1 1   -1  -24    9 o   30.708   10.231   10.230   8.4344   10.230   8.4344   0.0000   0.0000   30.708   10.231  ?   ?  0.000000 10.23068 
1 1 1   -1  -24   11 o  160.153   6.3444  294.948   23.247  308.656   33.321  281.949   32.448  163.587   8.9191  156.307   9.0947 7.279373 12.73830 
1 1 1   -1  -24   12 o  352.106   9.3870  1427.72   75.703  1574.50  107.654  1284.14  106.476  369.062   12.743  332.962   13.981 36.10037 18.91688 
1 1 1   -1  -24   13 o   87.689   6.0492   88.713   12.086   83.201   17.824   93.405   16.443   84.507   9.3569   89.769   8.0766 -5.261703 12.36057 
1 1 1   -1  -24   14 o  347.154   13.210  1396.24  104.937   0.0000   0.0000  1396.24  104.937  ?   ?   347.154   13.210 0.000000 13.20985 
1 1 1   -1  -24   15 o   94.454   8.3144  103.457   17.820   0.0000   0.0000  103.457   17.820  ?   ?    94.454   8.3144 0.000000 8.314357 
1 1 1   -1  -24   16 o  185.119   6.6853  394.418   28.324  446.849   40.653  344.957   39.485  196.732   9.0381  172.647   10.019 24.08588 13.49361 
1 1 1   -1  -24   17 f  143.301   6.2565  236.458   20.504  273.113   29.530  202.337   28.491  153.760   8.4096  132.123   9.4693 21.63739 12.66448 
1 1 1   -1  -24   18 o  138.168   6.1680  219.876   19.487  213.577   27.799  225.962   27.326  135.802   8.9797  139.762   8.5700 -3.960480 12.41290 
1 1 1   -1  -24   19 o  161.377   6.4428  300.016   23.787  310.118   34.105  290.446   33.194  163.666   9.1260  158.364   9.1827 5.302322 12.94625 
1 1 1   -1  -24   20 o  219.820   7.1679  557.094   36.073  578.715   51.294  535.937   50.740  223.433   10.040  214.928   10.328 8.504425 14.40390 
1 1 1   -1  -24   21 o   54.241   6.9240   34.430   8.4135   32.610   12.759   35.830   11.192   52.054   11.035   54.946   9.2107 -2.891262 14.37378 
1 1 1   -1  -24   22 o  249.215   10.922  722.789   62.245  722.789   62.245   0.0000   0.0000  249.215   10.922  ?   ?  0.000000 10.92162 
1 1 1   -1  -24   23 o  154.059   6.4043  273.878   22.569  290.352   32.306  258.175   31.542  158.139   8.9480  149.017   9.2793 9.122192 12.89074 
1 1 1   -1  -24   24 o  123.337   6.1904  175.681   17.447  164.331   25.103  186.288   24.266  118.708   9.2987  126.623   8.4072 -7.915100 12.53586 
1 1 1   -1  -24   25 o   36.530   9.3692   16.072   7.8832   19.306   9.4989   8.9159   14.130   39.991   10.299   33.608   12.962 6.382851 16.55565 
1 1 1   -1  -24   26 o  283.711   11.884  944.684   77.119   0.0000   0.0000  944.684   77.119  ?   ?   283.711   11.884 0.000000 11.88361 
1 1 1   -1  -24   27 o  252.225   11.234  746.844   64.791   0.0000   0.0000  746.844   64.791  ?   ?   252.225   11.234 0.000000 11.23366 
1 1 1   -1  -24   28 o  146.747   6.6222  249.442   22.220  217.801   30.709  284.215   32.192  136.210   9.9021  155.977   9.0419 -19.76724 13.40926 
1 1 1   -1  -24   29 o  123.717   6.5734  177.643   18.576  161.753   26.703  192.543   25.858  117.059   10.048  128.183   8.8542 -11.12337 13.39245 
1 1 1   -1  -24   30 o  112.258   6.8138  146.753   17.452  138.643   24.690  154.851   24.673  108.094   10.080  114.501   9.4847 -6.406723 13.84068 
1 1 1   -1  -24   31 o   49.667   13.918   30.966   16.478   30.966   16.478   0.0000   0.0000   49.667   13.918  ?   ?  0.000000 13.91755 
1 1 1   -1  -24   32 o   57.278   13.211   41.625   16.993   41.625   16.993   0.0000   0.0000   57.278   13.211  ?   ?  0.000000 13.21093 
1 1 1   -1  -24   33 o  100.045   10.191  121.543   23.048  121.543   23.048   0.0000   0.0000  100.045   10.191  ?   ?  0.000000 10.19139 
1 1 1   -1  -24   34 o   90.883   10.113  101.253   20.713   0.0000   0.0000  101.253   20.713  ?   ?    90.883   10.113 0.000000 10.11280 
1 1 1   -1  -24   35 o   29.313   10.505   9.4748   8.9583   25.023   13.447  -2.9316   12.012   43.714   12.680   24.058   10.730 19.65573 16.61097 
1 1 1   -1  -24   36 o   38.512   12.319   19.217   12.290   0.0000   0.0000   19.217   12.290  ?   ?    38.512   12.319 0.000000 12.31935 
1 1 1   -1  -24   37 o   34.695   10.457   15.563   9.0026   4.6905   11.766   30.915   13.981   27.390   11.379   47.582   12.615 -20.19168 16.98897 
1 1 1   -1  -24   38 o   23.727   9.5136   4.4596   7.8747   13.467   12.068  -2.2197   10.392   33.120   12.146   22.170   9.9275 10.94999 15.68689 
1 1 1   -1  -24   39 o   29.547   10.138   10.979   8.2844   12.393   12.795   9.9573   10.871   32.232   12.359   29.712   11.393 2.519503 16.80914 
1 1 1   -1  -24   40 o   40.437   10.730   22.481   10.110  -1.8042   14.956   42.914   13.719   25.967   11.744   56.028   11.074 -30.06108 16.14133 
1 1 1   -1  -24   41 f   43.294   10.726   26.201   10.590   18.844   15.618   32.463   14.409   36.118   13.702   46.373   13.022 -10.25543 18.90284 
1 1 1   -1  -24   42 o   32.598   13.016   14.520   14.677   14.520   14.677   0.0000   0.0000   32.598   13.016  ?   ?  0.000000 13.01590 
1 1 1   -1  -23    1 o  483.201   11.844  2683.57  131.199  2900.43  186.625  2471.66  184.480  501.482   16.255  462.674   17.424 38.80807 23.82918 
1 1 1   -1  -23    2 o  412.862   10.482  1959.26   99.127  2103.04  141.249  1819.73  139.148  427.225   14.443  397.242   15.309 29.98349 21.04640 
1 1 1   -1  -23    3 o  341.731   12.901  1344.91  100.883   0.0000   0.0000  1344.91  100.883  ?   ?   341.731   12.901 0.000000 12.90080 
1 1 1   -1  -23    4 o  177.839   9.0842  364.069   36.912   0.0000   0.0000  364.069   36.912  ?   ?   177.839   9.0842 0.000000 9.084193 
1 1 1   -1  -23    5 o  288.958   8.2332  959.231   54.483  960.836   77.826  957.688   76.297  288.859   11.777  288.409   11.563 0.4503479 16.50507 
1 1 1   -1  -23    6 o  357.497   13.539  1473.10  110.760  1473.10  110.760   0.0000   0.0000  357.497   13.539  ?   ?  0.000000 13.53939 
1 1 1   -1  -23    7 o  253.540   7.6403  738.530   44.357  770.477   63.447  707.987   62.037  258.685   10.722  247.931   10.942 10.75438 15.31957 
1 1 1   -1  -23    8 o  110.959   5.9959  141.666   15.195  172.807   22.264  114.513   20.789  122.426   7.9764   99.418   9.2270 23.00768 12.19670 
1 1 1   -1  -23    9 o  480.924   16.879  2675.61  185.799   0.0000   0.0000  2675.61  185.799  ?   ?   480.924   16.879 0.000000 16.87879 
1 1 1   -1  -23   10 o  302.691   12.119  1056.60   83.927  1056.60   83.927   0.0000   0.0000  302.691   12.119  ?   ?  0.000000 12.11949 
1 1 1   -1  -23   11 o  140.008   9.0004  226.223   28.735  226.223   28.735   0.0000   0.0000  140.008   9.0004  ?   ?  0.000000 9.000392 
1 1 1   -1  -23   12 o  160.572   6.3744  296.443   23.418  319.712   33.821  275.013   32.457  166.532   8.8913  154.382   9.2128 12.14998 12.80355 
1 1 1   -1  -23   13 o  378.456   9.8946  1649.43   85.771  1742.23  121.830  1558.23  120.773  388.138   13.714  366.878   14.388 21.26050 19.87642 
1 1 1   -1  -23   14 o  173.453   6.5313  346.002   25.924  361.659   37.282  331.345   36.072  177.053   9.2172  169.437   9.3226 7.616272 13.10979 
1 1 1   -1  -23   15 f  223.547   7.2069  574.878   36.885  664.009   52.738  489.532   51.607  239.947   9.6071  205.755   10.981 34.19104 14.59016 
1 1 1   -1  -23   16 o  214.634   9.9940  532.070   49.039   0.0000   0.0000  532.070   49.039  ?   ?   214.634   9.9940 0.000000 9.993974 
1 1 1   -1  -23   17 o  241.638   7.4874  672.177   41.426  659.130   58.885  684.962   58.290  238.723   10.788  243.428   10.470 -4.704880 15.03318 
1 1 1   -1  -23   18 o  113.313   6.0762  147.953   15.726  160.094   22.821  136.974   21.701  117.597   8.5232  108.691   8.7842 8.906052 12.23956 
1 1 1   -1  -23   19 o  230.397   7.3341  611.426   38.687  683.963   55.149  541.142   54.286  243.216   9.9119  216.065   10.996 27.15073 14.80396 
1 1 1   -1  -23   20 o   68.379   6.1938   54.196   9.6038   47.768   14.532   59.180   12.796   63.485   10.341   71.234   7.9727 -7.748665 13.05757 
1 1 1   -1  -23   21 o  257.287   7.7783  763.615   45.825  818.476   65.120  709.798   64.497  265.629   10.716  247.135   11.415 18.49374 15.65679 
1 1 1   -1  -23   22 o   91.336   6.1068   96.403   12.713   79.527   18.560  111.318   17.449   82.287   10.047   97.938   7.8372 -15.65094 12.74237 
1 1 1   -1  -23   23 o  209.413   10.044  509.416   48.080  509.416   48.080   0.0000   0.0000  209.413   10.044  ?   ?  0.000000 10.04449 
1 1 1   -1  -23   24 o   23.291   8.5396   5.0215   5.9650   7.9554   9.7873   3.2876   7.5239   29.520   10.919   23.441   9.3326 6.078857 14.36361 
1 1 1   -1  -23   25 o   74.343   6.2715   64.122   10.589   70.528   16.009   59.141   14.118   77.490   9.1909   70.931   8.8761 6.558945 12.77725 
1 1 1   -1  -23   26 o  156.879   6.6715  284.387   23.938  231.866   33.192  341.320   34.558  140.795   10.356  171.396   8.8249 -30.60129 13.60611 
1 1 1   -1  -23   27 o   87.002   10.474   89.461   20.470   0.0000   0.0000   89.461   20.470  ?   ?    87.002   10.474 0.000000 10.47378 
1 1 1   -1  -23   28 o   62.810   10.940   47.434   15.181   0.0000   0.0000   47.434   15.181  ?   ?    62.810   10.940 0.000000 10.94031 
1 1 1   -1  -23   29 o  170.268   6.7580  335.801   26.326  291.602   36.404  384.259   38.117  157.612   10.129  181.371   9.1976 -23.75903 13.68177 
1 1 1   -1  -23   30 o   77.471   7.3062   70.242   12.822   64.895   18.959   74.750   17.408   73.270   11.679   79.318   9.7804 -6.048683 15.23334 
1 1 1   -1  -23   31 o   41.202   13.903   19.518   15.571   19.518   15.571   0.0000   0.0000   41.202   13.903  ?   ?  0.000000 13.90286 
1 1 1   -1  -23   32 o   95.890   7.1565  107.782   15.618  123.049   22.416   93.379   21.773  101.569   9.7465   87.858   11.054 13.71117 14.73738 
1 1 1   -1  -23   34 o  114.584   9.8678  158.882   25.668  158.882   25.668   0.0000   0.0000  114.584   9.8678  ?   ?  0.000000 9.867766 
1 1 1   -1  -23   35 o   63.646   8.1117   48.956   11.567   58.108   16.817   40.739   15.935   67.977   11.180   55.992   12.706 11.98499 16.92433 
1 1 1   -1  -23   36 o   49.250   8.6707   30.021   9.4320   46.032   13.227   13.458   13.453   60.679   9.8462   34.632   12.803 26.04612 16.15108 
1 1 1   -1  -23   37 o   47.975   13.239   31.315   15.036   0.0000   0.0000   31.315   15.036  ?   ?    47.975   13.239 0.000000 13.23938 
1 1 1   -1  -23   39 o   24.107   9.6473   4.7801   8.0813   1.3086   13.557   6.6934   10.065   26.641   11.660   27.070   10.789 -0.4286423 15.88578 
1 1 1   -1  -23   40 o   50.021   9.4321   32.684   10.419   47.583   16.258   22.300   13.573   58.057   12.580   39.531   12.971 18.52600 18.06892 
1 1 1   -1  -23   41 o   43.156   10.063   25.199   9.7719   29.015   15.618   22.744   12.527   43.653   13.879   39.666   12.406 3.987049 18.61548 
1 1 1   -1  -23   42 o   18.650   8.6188  -4.4782   8.6482   19.413   13.149 -22.6917   11.481   36.186   12.751   16.338   8.1005 19.84845 15.10637 
1 1 1   -1  -22    1 o  111.102   5.8005  141.940   14.722  134.932   21.377  148.264   20.306  108.089   8.7006  113.409   7.8589 -5.319748 11.72447 
1 1 1   -1  -22    2 o  361.833   9.5322  1503.74   78.999  1526.17  112.582  1481.98  110.880  364.152   13.510  358.834   13.503 5.317474 19.10085 
1 1 1   -1  -22    3 o  134.213   6.0536  207.004   18.578  207.328   27.066  206.716   25.545  134.121   8.8526  133.962   8.3598 0.1589661 12.17597 
1 1 1   -1  -22    4 o  233.159   10.221  625.328   54.499   0.0000   0.0000  625.328   54.499  ?   ?   233.159   10.221 0.000000 10.22099 
1 1 1   -1  -22    6 o   95.651   5.9499  105.338   12.982  112.741   19.198   99.100   17.622   98.744   8.5656   92.548   8.3972 6.196373 11.99509 
1 1 1   -1  -22    7 o  136.460   6.1402  214.022   19.159  210.524   27.798  217.187   26.443  135.124   9.0257  137.304   8.4418 -2.180710 12.35824 
1 1 1   -1  -22    8 o  621.285   21.019  4468.06  298.931   0.0000   0.0000  4468.06  298.931  ?   ?   621.285   21.019 0.000000 21.01874 
1 1 1   -1  -22    9 o  211.530   7.0353  513.997   34.068  496.956   48.710  530.317   47.667  207.731   10.260  214.658   9.7117 -6.926498 14.12763 
1 1 1   -1  -22   10 o  126.777   6.1478  184.825   17.814  210.356   25.686  161.167   24.727  135.101   8.3342  118.101   9.2056 16.99989 12.41782 
1 1 1   -1  -22   11 o  283.015   8.1801  920.512   53.017  845.346   75.398  994.021   74.563  270.761   12.178  293.792   11.091 -23.03159 16.47170 
1 1 1   -1  -22   12 o  335.877   12.979  1301.53   99.750  1301.53   99.750   0.0000   0.0000  335.877   12.979  ?   ?  0.000000 12.97925 
1 1 1   -1  -22   13 o  184.720   9.5972  393.367   40.501  393.367   40.501   0.0000   0.0000  184.720   9.5972  ?   ?  0.000000 9.597178 
1 1 1   -1  -22   14 o   75.626   6.3461   66.114   10.901   57.735   15.812   73.703   15.048   70.123   10.130   79.649   8.3662 -9.525826 13.13787 
1 1 1   -1  -22   15 o  382.559   9.9940  1685.71   87.572  1708.66  124.182  1663.02  123.511  384.228   14.122  379.025   14.240 5.203552 20.05551 
1 1 1   -1  -22   16 o  109.291   6.0547  137.565   15.110  144.374   21.928  131.409   20.851  111.706   8.6299  106.544   8.6102 5.161896 12.19060 
1 1 1   -1  -22   17 o  309.577   12.257  1108.86   86.818   0.0000   0.0000  1108.86   86.818  ?   ?   309.577   12.257 0.000000 12.25748 
1 1 1   -1  -22   18 f  284.659   11.623  937.625   75.691   0.0000   0.0000  937.625   75.691  ?   ?   284.659   11.623 0.000000 11.62346 
1 1 1   -1  -22   19 o  211.503   7.0298  514.931   34.037  555.897   48.430  474.945   47.847  219.361   9.6543  202.608   10.336 16.75323 14.14328 
1 1 1   -1  -22   20 o  101.011   6.0493  117.671   13.944  111.084   20.261  123.597   19.219   97.736   9.1493  103.278   8.1844 -5.541878 12.27573 
1 1 1   -1  -22   21 o  141.681   6.2606  231.249   20.284  248.589   29.124  214.914   28.267  146.574   8.7068  136.184   9.1067 10.38919 12.59921 
1 1 1   -1  -22   22 o  182.511   6.6582  383.828   27.811  364.726   39.456  402.690   39.207  177.370   9.7411  186.509   9.1983 -9.139557 13.39763 
1 1 1   -1  -22   23 o  104.932   6.0963  127.098   14.602  145.994   21.136  109.847   20.196  112.176   8.2774   97.064   9.1854 15.11198 12.36472 
1 1 1   -1  -22   24 o  238.102   10.700  659.295   58.253  659.295   58.253   0.0000   0.0000  238.102   10.700  ?   ?  0.000000 10.69954 
1 1 1   -1  -22   25 f  177.700   6.6651  364.388   27.103  383.021   38.628  346.318   38.039  181.622   9.3086  172.593   9.6524 9.029175 13.40961 
1 1 1   -1  -22   26 o  371.372   9.8727  1602.06   83.977  1603.47  118.777  1600.64  118.746  369.033   14.066  368.700   14.075 0.3330994 19.89840 
1 1 1   -1  -22   27 o  365.937   9.7943  1557.06   82.090  1502.86  115.888  1611.65  116.298  356.724   14.200  369.769   13.743 -13.04535 19.76137 
1 1 1   -1  -22   28 o   45.641   13.573   24.960   15.244   0.0000   0.0000   24.960   15.244  ?   ?    45.641   13.573 0.000000 13.57272 
1 1 1   -1  -22   29 o  129.792   9.2076  196.973   27.219   0.0000   0.0000  196.973   27.219  ?   ?   129.792   9.2076 0.000000 9.207602 
1 1 1   -1  -22   30 o  158.972   9.2138  295.553   33.434  295.553   33.434   0.0000   0.0000  158.972   9.2138  ?   ?  0.000000 9.213780 
1 1 1   -1  -22   31 o  119.899   6.7907  167.124   18.589  142.589   26.479  190.963   26.101  109.564   10.678  127.542   8.9846 -17.97793 13.95481 
1 1 1   -1  -22   32 o   97.676   9.4010  113.112   20.791   0.0000   0.0000  113.112   20.791  ?   ?    97.676   9.4010 0.000000 9.401001 
1 1 1   -1  -22   33 o   36.184   11.196   15.745   10.233   13.763   14.938   17.497   14.045   36.642   13.500   38.879   13.204 -2.236439 18.88367 
1 1 1   -1  -22   34 o  104.430   10.049  131.654   23.762  131.654   23.762   0.0000   0.0000  104.430   10.049  ?   ?  0.000000 10.04946 
1 1 1   -1  -22   35 o   38.769   12.259   18.654   12.200   18.654   12.200   0.0000   0.0000   38.769   12.259  ?   ?  0.000000 12.25949 
1 1 1   -1  -22   36 f   47.097   10.227   28.022   10.725   20.222   15.071   36.025   15.265   40.225   13.677   52.430   12.811 -12.20473 18.74004 
1 1 1   -1  -22   37 o   86.500   7.1487   89.597   14.049   78.542   19.723  100.985   20.018   78.533   11.278   90.212   9.8387 -11.67870 14.96667 
1 1 1   -1  -22   38 o   63.844   12.054   53.891   16.995   0.0000   0.0000   53.891   16.995  ?   ?    63.844   12.054 0.000000 12.05354 
1 1 1   -1  -22   39 o   52.742   9.7193   35.826   11.318   19.775   16.621   49.705   15.456   38.713   14.244   61.144   11.447 -22.43114 18.27413 
1 1 1   -1  -22   40 o   97.411   7.1895  116.015   15.942  126.265   22.890  106.361   22.215   98.551   10.283   89.606   11.048 8.945137 15.09311 
1 1 1   -1  -22   41 o   33.132   12.578   13.736   13.166   0.0000   0.0000   13.736   13.166  ?   ?    33.132   12.578 0.000000 12.57774 
1 1 1   -1  -22   42 o   30.123   10.844   11.674   9.5588   7.2969   14.078   15.417   13.020   29.194   12.309   33.738   12.572 -4.544683 17.59437 
1 1 1   -1  -22   43 o   32.048   10.972   14.338   9.7025   7.9083   14.521   19.523   13.041   29.171   12.409   36.071   12.699 -6.900242 17.75550 
1 1 1   -1  -22   44 o   23.712   10.835  -1.8977   13.145  -1.8977   13.145   0.0000   0.0000   23.712   10.835  ?   ?  0.000000 10.83481 
1 1 1   -1  -21    1 o  736.680   24.548  6271.64  413.980  6271.64  413.980   0.0000   0.0000  736.680   24.548  ?   ?  0.000000 24.54754 
1 1 1   -1  -21    2 o  421.487   10.701  2040.37  103.310  1981.73  146.930  2097.71  145.289  414.925   15.474  426.978   14.866 -12.05316 21.45788 
1 1 1   -1  -21    3 o  541.148   13.091  3363.58  162.406  3349.33  230.486  3377.64  228.877  539.102   18.678  541.411   18.468 -2.308838 26.26635 
1 1 1   -1  -21    4 o  292.209   11.844  982.021   79.173  982.021   79.173   0.0000   0.0000  292.209   11.844  ?   ?  0.000000 11.84372 
1 1 1   -1  -21    5 o  250.595   10.639  722.145   60.979   0.0000   0.0000  722.145   60.979  ?   ?   250.595   10.639 0.000000 10.63892 
1 1 1   -1  -21    6 o  240.184   10.425  663.448   57.262   0.0000   0.0000  663.448   57.262  ?   ?   240.184   10.425 0.000000 10.42465 
1 1 1   -1  -21    7 o  470.641   16.510  2551.86  177.852   0.0000   0.0000  2551.86  177.852  ?   ?   470.641   16.510 0.000000 16.50988 
1 1 1   -1  -21    8 o  282.712   8.1316  917.818   52.647  923.814   75.050  912.010   73.871  283.369   11.577  281.560   11.469 1.809448 16.29632 
1 1 1   -1  -21    9 o  600.747   14.385  4150.96  198.113  3899.76  280.634  4400.50  279.715  580.760   21.114  617.284   19.792 -36.52362 28.94004 
1 1 1   -1  -21   10 o  399.511   10.296  1834.27   94.215  1797.20  133.699  1870.83  132.784  394.900   14.795  402.977   14.397 -8.076904 20.64356 
1 1 1   -1  -21   11 o  113.625   6.1247  148.530   15.895  136.544   22.865  159.739   22.111  108.655   9.2681  117.680   8.2481 -9.025467 12.40681 
1 1 1   -1  -21   12 o  272.722   8.0049  854.552   49.992  788.630   71.054  919.176   70.351  261.599   11.879  282.578   10.880 -20.97922 16.10892 
1 1 1   -1  -21   13 o  567.263   19.527  3730.69  253.561  3730.69  253.561   0.0000   0.0000  567.263   19.527  ?   ?  0.000000 19.52746 
1 1 1   -1  -21   14 o  284.469   11.685  932.993   76.039  932.993   76.039   0.0000   0.0000  284.469   11.685  ?   ?  0.000000 11.68504 
1 1 1   -1  -21   15 o  489.261   12.083  2757.81  135.521  2843.80  192.005  2672.45  191.307  495.337   16.934  480.011   17.414 15.32568 24.28999 
1 1 1   -1  -21   16 o  162.729   6.4306  304.499   23.942  287.949   33.925  320.920   33.793  157.943   9.4122  166.832   8.8678 -8.889465 12.93166 
1 1 1   -1  -21   17 o  352.518   9.4179  1431.08   76.041  1594.93  107.900  1269.42  107.180  371.471   12.689  331.007   14.157 40.46423 19.01173 
1 1 1   -1  -21   18 o  400.050   14.694  1856.84  134.526   0.0000   0.0000  1856.84  134.526  ?   ?   400.050   14.694 0.000000 14.69376 
1 1 1   -1  -21   19 o  146.895   8.9176  249.350   29.888   0.0000   0.0000  249.350   29.888  ?   ?   146.895   8.9176 0.000000 8.917592 
1 1 1   -1  -21   20 o  226.183   7.2669  588.939   37.631  624.913   53.323  553.248   53.114  232.549   10.026  218.671   10.627 13.87796 14.61006 
1 1 1   -1  -21   21 o  170.392   6.5446  334.268   25.517  377.997   36.406  292.043   35.774  180.899   8.8052  158.782   9.8771 22.11749 13.23210 
1 1 1   -1  -21   22 o   50.614   7.1671   30.061   8.0836   38.515   12.374   23.768   10.676   56.958   9.8324   44.460   10.621 12.49806 14.47350 
1 1 1   -1  -21   23 o   52.977   6.8077   32.827   8.0770   43.309   12.624   25.562   10.510   60.534   9.4020   46.122   10.210 14.41174 13.87936 
1 1 1   -1  -21   24 o   63.436   6.4262   46.784   9.2164   26.182   13.665   63.978   12.483   46.632   12.520   74.138   7.4455 -27.50583 14.56675 
1 1 1   -1  -21   25 o  106.828   8.6533  132.733   21.011  132.733   21.011   0.0000   0.0000  106.828   8.6533  ?   ?  0.000000 8.653316 
1 1 1   -1  -21   26 o  170.825   9.3400  338.991   36.437  338.991   36.437   0.0000   0.0000  170.825   9.3400  ?   ?  0.000000 9.340008 
1 1 1   -1  -21   27 o  146.961   6.3006  249.292   21.177  261.254   29.998  237.407   29.901  149.972   8.7636  142.846   9.1796 7.125549 12.69116 
1 1 1   -1  -21   28 o  243.762   7.6290  687.475   42.579  630.830   59.878  745.417   60.559  232.208   11.282  252.809   10.472 -20.60138 15.39326 
1 1 1   -1  -21   30 o  168.816   9.7772  333.404   37.676   0.0000   0.0000  333.404   37.676  ?   ?   168.816   9.7772 0.000000 9.777177 
1 1 1   -1  -21   31 o  130.622   9.2135  200.016   27.412   0.0000   0.0000  200.016   27.412  ?   ?   130.622   9.2135 0.000000 9.213526 
1 1 1   -1  -21   32 o  164.596   6.8653  314.756   25.848  324.639   36.687  305.014   36.423  166.076   9.6781  160.852   9.9259 5.223740 13.86325 
1 1 1   -1  -21   33 o  205.784   7.2785  493.967   34.282  507.023   48.459  480.885   48.506  206.738   10.257  201.125   10.557 5.613007 14.71927 
1 1 1   -1  -21   34 o   45.476   9.7926   25.452   9.9068   24.502   13.544   26.545   14.528   44.257   12.692   45.951   13.134 -1.693981 18.26476 
1 1 1   -1  -21   35 o  123.378   6.8151  178.829   19.201  185.385   27.061  172.183   27.248  124.178   9.5799  119.374   10.050 4.804642 13.88469 
1 1 1   -1  -21   36 o   94.648   10.137  109.702   21.652  109.702   21.652   0.0000   0.0000   94.648   10.137  ?   ?  0.000000 10.13662 
1 1 1   -1  -21   37 o   91.410   7.0066   99.495   14.571  104.586   20.264   94.044   20.966   92.180   9.7360   86.710   10.780 5.470261 14.52556 
1 1 1   -1  -21   38 o   24.389   10.094   3.1400   9.2096   6.6424   13.936   0.4247   12.271   30.415   12.485   25.749   11.184 4.665770 16.76187 
1 1 1   -1  -21   39 o   51.077   13.121   35.984   15.444   0.0000   0.0000   35.984   15.444  ?   ?    51.077   13.121 0.000000 13.12092 
1 1 1   -1  -21   40 o   78.344   7.6754   75.501   13.608   78.659   19.611   72.569   18.899   76.953   11.466   73.805   11.548 3.148323 16.27383 
1 1 1   -1  -21   41 o   31.469   10.916   12.635   9.6145   22.932   14.266   4.0647   13.014   40.118   13.304   27.442   11.713 12.67578 17.72501 
1 1 1   -1  -21   42 o   41.909   10.749   24.152   10.376   36.449   15.360   13.829   14.073   49.717   13.241   33.276   12.908 16.44090 18.49186 
1 1 1   -1  -21   43 o   41.546   10.054   23.771   9.4717   18.367   15.126   27.257   12.148   35.618   13.491   43.170   11.896 -7.551842 17.98621 
1 1 1   -1  -21   44 o   29.770   10.919   11.830   9.7546   17.804   14.366   6.7197   13.287   34.624   13.140   27.830   11.856 6.793526 17.69775 
1 1 1   -1  -20    1 o  435.642   15.619  2183.31  155.735  2183.31  155.735   0.0000   0.0000  435.642   15.619  ?   ?  0.000000 15.61928 
1 1 1   -1  -20    2 o  426.589   15.364  2093.41  150.000  2093.41  150.000   0.0000   0.0000  426.589   15.364  ?   ?  0.000000 15.36355 
1 1 1   -1  -20    3 o  363.434   9.5928  1516.43   79.853  1406.48  113.624  1623.73  112.247  349.654   14.205  375.831   13.048 -26.17627 19.28801 
1 1 1   -1  -20    4 o  320.756   12.523  1182.97   91.904  1182.97   91.904   0.0000   0.0000  320.756   12.523  ?   ?  0.000000 12.52261 
1 1 1   -1  -20    5 o  406.197   10.393  1894.63   96.699  1898.44  137.402  1890.89  136.115  406.233   14.779  405.435   14.669 0.7989197 20.82295 
1 1 1   -1  -20    6 o  799.746   26.402  7395.64  483.383   0.0000   0.0000  7395.64  483.383  ?   ?   799.746   26.402 0.000000 26.40194 
1 1 1   -1  -20    7 o  936.045   30.701 10164.07  657.891   0.0000   0.0000 10164.07  657.891  ?   ?   936.045   30.701 0.000000 30.70055 
1 1 1   -1  -20    8 f  430.974   10.888  2133.48  107.488  2144.89  152.520  2122.22  151.506  431.668   15.438  429.380   15.417 2.287903 21.81733 
1 1 1   -1  -20    9 o  1028.20   23.621 12208.45  556.780 12171.09  787.890 12245.72  786.923  1022.20   33.669  1025.40   33.521 -3.203979 47.51062 
1 1 1   -1  -20   10 o  286.171   8.2015  940.375   53.749  975.881   76.432  905.638   75.600  291.282   11.469  280.559   11.781 10.72314 16.44118 
1 1 1   -1  -20   11 f  239.784   7.4624  660.268   40.970  643.202   58.294  676.928   57.594  236.419   10.784  242.585   10.381 -6.165741 14.96839 
1 1 1   -1  -20   12 o  844.539   19.627  8233.24  379.987  8014.41  537.738  8451.50  537.027  829.634   28.315  852.347   27.520 -22.71387 39.48564 
1 1 1   -1  -20   13 o  494.571   12.174  2812.51  138.025  2810.49  195.529  2814.51  194.865  493.303   17.317  493.672   17.245 -0.3686523 24.43908 
1 1 1   -1  -20   14 o  675.888   22.822  5309.62  353.101  5309.62  353.101   0.0000   0.0000  675.888   22.822  ?   ?  0.000000 22.82168 
1 1 1   -1  -20   15 o  411.001   14.977  1951.23  140.877  1951.23  140.877   0.0000   0.0000  411.001   14.977  ?   ?  0.000000 14.97698 
1 1 1   -1  -20   16 o  163.717   6.4508  308.127   24.163  297.907   34.593  317.865   33.767  160.704   9.4313  166.073   8.9019 -5.368912 12.96890 
1 1 1   -1  -20   17 o  228.423   7.2986  599.886   38.170  565.268   54.056  634.310   53.904  221.335   10.685  234.579   10.047 -13.24345 14.66690 
1 1 1   -1  -20   18 o  144.574   6.3048  240.449   20.846  215.598   29.690  264.610   29.275  136.547   9.5448  151.468   8.4646 -14.92101 12.75743 
1 1 1   -1  -20   19 o  226.930   10.325  594.590   53.573   0.0000   0.0000  594.590   53.573  ?   ?   226.930   10.325 0.000000 10.32507 
1 1 1   -1  -20   20 o  290.489   11.810  976.347   78.481   0.0000   0.0000  976.347   78.481  ?   ?   290.489   11.810 0.000000 11.80974 
1 1 1   -1  -20   21 o  162.440   6.4789  303.718   24.078  359.265   34.255  249.470   33.852  176.443   8.4937  146.718   10.127 29.72498 13.21720 
1 1 1   -1  -20   22 o  401.760   10.400  1865.22   95.706  1993.44  135.540  1737.73  135.158  413.866   14.307  385.954   15.306 27.91223 20.95199 
1 1 1   -1  -20   23 o  186.438   6.7311  400.356   28.722  441.894   40.990  360.293   40.256  195.488   9.1722  176.322   10.000 19.16568 13.56964 
1 1 1   -1  -20   24 o  149.766   6.2846  258.455   21.529  268.746   30.540  248.289   30.354  152.349   8.7817  146.362   9.0916 5.986710 12.64024 
1 1 1   -1  -20   25 o   32.281   7.9693   12.496   5.8615   21.470   9.0448   5.9983   7.6963   42.260   9.5606   26.004   9.6702 16.25637 13.59843 
1 1 1   -1  -20   26 o   99.781   8.6388  115.905   19.566  115.905   19.566   0.0000   0.0000   99.781   8.6388  ?   ?  0.000000 8.638828 
1 1 1   -1  -20   27 o   78.146   8.9135   71.563   15.683   71.563   15.683   0.0000   0.0000   78.146   8.9135  ?   ?  0.000000 8.913505 
1 1 1   -1  -20   28 o   53.200   11.027   34.138   13.006   34.138   13.006   0.0000   0.0000   53.200   11.027  ?   ?  0.000000 11.02703 
1 1 1   -1  -20   29 o   34.137   10.055   13.781   8.3995   16.379   10.572   9.3346   13.831   37.331   11.349   33.639   12.863 3.691990 17.15346 
1 1 1   -1  -20   30 f   56.389   11.487   38.535   14.344   0.0000   0.0000   38.535   14.344  ?   ?    56.389   11.487 0.000000 11.48678 
1 1 1   -1  -20   31 o   64.214   12.033   49.998   17.062   0.0000   0.0000   49.998   17.062  ?   ?    64.214   12.033 0.000000 12.03264 
1 1 1   -1  -20   32 o  112.733   6.5016  147.527   16.731  112.494   22.463  191.184   25.075   97.438   10.208  127.814   8.6081 -30.37554 13.35261 
1 1 1   -1  -20   33 o  116.712   6.8344  158.631   18.206  174.475   25.897  143.149   25.599  121.606   9.3616  109.748   10.295 11.85813 13.91505 
1 1 1   -1  -20   34 o  146.899   6.8294  251.747   22.936  255.072   32.301  248.366   32.572  146.598   9.6655  144.534   9.8902 2.063477 13.82883 
1 1 1   -1  -20   35 o  148.496   6.8226  258.228   23.163  228.700   32.529  288.603   32.992  137.823   10.372  155.622   9.2901 -17.79898 13.92390 
1 1 1   -1  -20   36 o   66.870   8.2424   53.725   12.368   55.336   17.355   52.062   17.630   66.358   11.843   64.035   12.459 2.323250 17.18956 
1 1 1   -1  -20   37 o   48.282   14.058   30.844   16.499   30.844   16.499   0.0000   0.0000   48.282   14.058  ?   ?  0.000000 14.05768 
1 1 1   -1  -20   38 o   47.753   9.5833   28.698   10.126   35.980   13.915   20.502   14.763   52.551   11.836   40.071   13.537 12.47952 17.98194 
1 1 1   -1  -20   39 o   24.847   10.147   4.0118   9.1459   7.9298   13.691   0.8545   12.290   30.837   12.481   25.876   11.216 4.960348 16.78027 
1 1 1   -1  -20   40 o   53.313   12.887   39.260   15.575   0.0000   0.0000   39.260   15.575  ?   ?    53.313   12.887 0.000000 12.88741 
1 1 1   -1  -20   41 o   81.146   7.2838   80.634   13.406   89.588   20.125   73.491   17.974   82.476   10.911   74.711   10.808 7.764923 15.35795 
1 1 1   -1  -20   42 o   19.146   8.7191  -3.5054   8.4203  -0.8878   12.883  -5.4574   11.125   24.894   11.107   21.314   9.8233 3.580202 14.82783 
1 1 1   -1  -20   43 o   39.066   10.906   21.339   10.138   12.690   14.922   28.754   13.817   32.550   13.081   43.970   12.882 -11.42031 18.35887 
1 1 1   -1  -20   44 o   33.885   11.017   16.260   9.8023   17.581   14.555   15.163   13.260   34.826   13.224   33.098   12.609 1.728008 18.27177 
1 1 1   -1  -20   45 o   19.491   8.8341  -2.1917   8.5184   2.3616   12.800  -5.8112   11.413   25.414   11.219   20.873   9.7329 4.540289 14.85241 
1 1 1   -1  -19    1 o  950.015   21.928 10387.43  477.571  9706.21  676.251 11065.18  674.528  915.606   32.269  978.298   30.112 -62.69196 44.13643 
1 1 1   -1  -19    2 o  320.399   12.507  1180.03   91.684  1180.03   91.684   0.0000   0.0000  320.399   12.507  ?   ?  0.000000 12.50662 
1 1 1   -1  -19    3 o  269.592   11.248  835.440   69.366  835.440   69.366   0.0000   0.0000  269.592   11.248  ?   ?  0.000000 11.24847 
1 1 1   -1  -19    4 o  461.139   11.517  2440.31  121.745  2149.17  172.755  2727.57  171.598  432.074   17.477  487.058   15.388 -54.98404 23.28598 
1 1 1   -1  -19    5 o  358.711   13.369  1479.35  109.743   0.0000   0.0000  1479.35  109.743  ?   ?   358.711   13.369 0.000000 13.36881 
1 1 1   -1  -19    6 o  592.206   14.180  4027.55  192.509  3798.18  272.765  4255.19  271.736  574.102   20.759  607.885   19.525 -33.78247 28.49872 
1 1 1   -1  -19    7 o  466.082   11.574  2493.26  123.665  2434.28  175.385  2551.59  174.396  459.911   16.662  470.930   16.178 -11.01886 23.22421 
1 1 1   -1  -19    8 o  120.825   8.4740  168.279   23.323   0.0000   0.0000  168.279   23.323  ?   ?   120.825   8.4740 0.000000 8.474028 
1 1 1   -1  -19    9 o  158.812   6.3414  289.683   23.041  334.224   33.129  247.954   32.066  170.479   8.5038  146.692   9.5879 23.78711 12.81565 
1 1 1   -1  -19   10 o  450.181   11.275  2327.99  116.267  2323.59  164.813  2332.34  164.042  449.261   16.028  450.120   15.923 -0.8590393 22.59289 
1 1 1   -1  -19   11 o  388.771   10.085  1735.93   89.809  1669.51  127.337  1801.68  126.685  380.829   14.613  395.706   13.987 -14.87671 20.22816 
1 1 1   -1  -19   12 o  565.740   13.616  3678.64  176.591  3761.43  250.073  3596.30  249.404  570.999   19.131  558.236   19.519 12.76257 27.33119 
1 1 1   -1  -19   13 o  343.262   9.2194  1353.48   72.483  1428.09  102.874  1279.93  102.141  352.264   12.760  333.396   13.391 18.86838 18.49739 
1 1 1   -1  -19   14 o  645.487   15.335  4797.73  226.920  4446.88  321.105  5147.73  320.721  619.363   22.653  666.961   21.002 -47.59753 30.89146 
1 1 1   -1  -19   15 o  352.465   13.383  1431.90  107.938  1431.90  107.938   0.0000   0.0000  352.465   13.383  ?   ?  0.000000 13.38283 
1 1 1   -1  -19   16 o  333.411   12.873  1281.82   98.208  1281.82   98.208   0.0000   0.0000  333.411   12.873  ?   ?  0.000000 12.87316 
1 1 1   -1  -19   17 o  202.602   6.9477  471.776   32.221  458.076   45.745  485.264   45.392  199.337   10.043  205.223   9.6756 -5.885788 13.94545 
1 1 1   -1  -19   18 o  323.193   8.8916  1201.70   65.815  1066.51   93.112  1336.68   93.041  303.729   13.406  340.381   11.942 -36.65170 17.95357 
1 1 1   -1  -19   19 o  382.565   10.003  1685.92   87.648  1678.99  124.084  1692.82  123.822  380.811   14.239  382.402   14.149 -1.590668 20.07330 
1 1 1   -1  -19   20 o  294.237   11.894  1000.84   80.065   0.0000   0.0000  1000.84   80.065  ?   ?   294.237   11.894 0.000000 11.89444 
1 1 1   -1  -19   21 o  258.207   11.044  770.776   65.223   0.0000   0.0000  770.776   65.223  ?   ?   258.207   11.044 0.000000 11.04430 
1 1 1   -1  -19   22 o  250.079   7.6491  720.125   43.801  756.880   62.134  683.817   61.754  255.855   10.616  243.068   11.112 12.78647 15.36832 
1 1 1   -1  -19   23 o  193.654   6.8095  431.774   30.183  410.021   42.643  453.614   42.728  188.233   9.9173  198.099   9.4358 -9.866089 13.68888 
1 1 1   -1  -19   24 o  154.385   6.3405  274.540   22.393  306.089   31.722  243.203   31.614  162.719   8.5337  144.821   9.5763 17.89737 12.82693 
1 1 1   -1  -19   25 o   83.330   6.0029   80.263   11.391   81.145   16.267   79.414   15.955   83.421   8.6305   82.530   8.5571 0.8918610 12.15359 
1 1 1   -1  -19   26 o  105.874   6.0611  129.383   14.650  157.724   21.330  104.081   20.155  116.651   8.0254   94.405   9.4393 22.24641 12.38983 
1 1 1   -1  -19   27 o  196.828   9.8349  449.989   44.236  449.989   44.236   0.0000   0.0000  196.828   9.8349  ?   ?  0.000000 9.834901 
1 1 1   -1  -19   28 f  164.013   9.3086  312.600   34.856  312.600   34.856   0.0000   0.0000  164.013   9.3086  ?   ?  0.000000 9.308604 
1 1 1   -1  -19   29 o  208.886   7.0790  504.108   33.849  573.286   48.118  436.340   47.626  222.096   9.4726  193.299   10.790 28.79700 14.35845 
1 1 1   -1  -19   30 o  272.805   11.681  872.312   72.885   0.0000   0.0000  872.312   72.885  ?   ?   272.805   11.681 0.000000 11.68136 
1 1 1   -1  -19   31 o  125.123   9.5089  183.248   27.071   0.0000   0.0000  183.248   27.071  ?   ?   125.123   9.5089 0.000000 9.508851 
1 1 1   -1  -19   32 o  173.068   9.8292  350.973   38.837   0.0000   0.0000  350.973   38.837  ?   ?   173.068   9.8292 0.000000 9.829161 
1 1 1   -1  -19   33 o   26.744   9.7861   6.8531   7.8278   7.6064   9.8166   5.5378   12.972   29.061   10.898   30.315   12.191 -1.253563 16.35245 
1 1 1   -1  -19   34 o   49.968   9.5352   30.294   10.524   29.201   14.031   31.700   15.913   48.462   12.536   50.364   13.506 -1.901409 18.42706 
1 1 1   -1  -19   35 o  131.144   6.7667  200.990   20.275  237.262   28.591  164.301   28.755  141.575   8.8538  116.755   10.868 24.81973 14.01791 
1 1 1   -1  -19   36 f   30.591   11.204   9.5792   10.263   19.689   15.236   1.1823   13.885   40.542   13.752   28.241   12.078 12.30064 18.30259 
1 1 1   -1  -19   37 o  204.756   7.3803  495.624   34.586  529.457   49.058  462.190   48.767  208.686   10.286  194.154   11.002 14.53133 15.06138 
1 1 1   -1  -19   38 o   22.628   10.444  -8.0522   12.644  -8.0522   12.644   0.0000   0.0000   22.628   10.444  ?   ?  0.000000 10.44440 
1 1 1   -1  -19   39 o   42.512   10.103   23.154   9.6998   38.649   15.439   13.049   12.468   53.859   12.710   33.750   12.350 20.10869 17.72252 
1 1 1   -1  -19   40 o   85.050   7.3802   87.640   14.247  102.459   20.562   73.955   19.759   89.945   10.149   74.998   11.889 14.94730 15.63146 
1 1 1   -1  -19   41 o   58.146   12.254   46.115   15.819   0.0000   0.0000   46.115   15.819  ?   ?    58.146   12.254 0.000000 12.25435 
1 1 1   -1  -19   42 o   30.860   10.820   11.913   9.4606   10.511   14.279   13.010   12.631   31.847   12.797   32.764   12.346 -0.9170418 17.78156 
1 1 1   -1  -19   43 o   89.493   7.3045   98.959   14.855   85.429   21.350  111.657   20.683   78.259   12.307   92.389   9.9208 -14.12995 15.80738 
1 1 1   -1  -19   44 o   58.679   8.9462   45.113   11.654   64.407   17.016   28.065   15.995   67.917   11.327   42.175   14.089 25.74228 18.07819 
1 1 1   -1  -19   45 o   23.902   9.9276   4.4658   8.9519   0.4665   13.444   7.6514   11.999   25.133   11.270   27.831   11.521 -2.698191 16.11647 
1 1 1   -1  -18    1 o  822.001   19.069  7766.53  359.330  7528.23  508.992  8003.29  507.349  807.610   27.533  832.920   26.605 -25.30951 38.28658 
1 1 1   -1  -18    2 o  1149.51   37.397 15325.73  984.180 15325.73  984.180   0.0000   0.0000  1149.51   37.397  ?   ?  0.000000 37.39745 
1 1 1   -1  -18    3 o  528.801   18.257  3217.37  220.988  3217.37  220.988   0.0000   0.0000  528.801   18.257  ?   ?  0.000000 18.25696 
1 1 1   -1  -18    5 o  842.985   19.607  8170.92  378.911  7094.49  536.367  9243.30  535.357  783.311   29.925  895.140   26.117 -111.8286 39.71852 
1 1 1   -1  -18    6 o  215.646   7.0203  533.818   34.659  514.166   49.389  552.885   48.649  211.457   10.219  219.325   9.6998 -7.868073 14.08939 
1 1 1   -1  -18    7 o  282.624   8.1073  916.839   52.473  902.668   74.593  930.722   73.830  280.221   11.637  284.570   11.340 -4.348938 16.24863 
1 1 1   -1  -18    8 o  259.811   7.7501  774.834   46.108  754.780   65.550  794.474   64.869  256.222   11.187  262.913   10.786 -6.690643 15.53946 
1 1 1   -1  -18    9 o  1239.75   40.382 17911.13  1146.16   0.0000   0.0000 17911.13  1146.16  ?   ?   1239.75   40.382 0.000000 40.38240 
1 1 1   -1  -18   10 o  211.560   9.9021  514.657   47.891   0.0000   0.0000  514.657   47.891  ?   ?   211.560   9.9021 0.000000 9.902054 
1 1 1   -1  -18   11 o  579.623   13.899  3859.17  184.689  3884.40  261.466  3834.04  260.912  580.561   19.674  576.767   19.762 3.794128 27.88588 
1 1 1   -1  -18   12 o  425.236   10.791  2076.97  105.108  1966.83  148.859  2186.47  148.433  413.310   15.740  435.909   14.875 -22.59882 21.65676 
1 1 1   -1  -18   13 o  734.915   17.219  6215.96  290.096  5885.02  410.447  6546.29  410.068  713.017   25.150  752.435   23.803 -39.41791 34.62822 
1 1 1   -1  -18   14 o  964.864   22.237 10753.91  491.861 10963.77  695.847 10544.34  695.346  970.072   31.331  951.015   31.940 19.05682 44.74158 
1 1 1   -1  -18   15 o  415.706   10.621  1986.22  101.137  1814.19  143.126  2157.79  142.933  396.618   15.773  432.811   14.426 -36.19275 21.37506 
1 1 1   -1  -18   16 o  279.174   11.531  897.501   73.642  897.501   73.642   0.0000   0.0000  279.174   11.531  ?   ?  0.000000 11.53148 
1 1 1   -1  -18   17 o  554.233   19.122  3559.29  242.596  3559.29  242.596   0.0000   0.0000  554.233   19.122  ?   ?  0.000000 19.12245 
1 1 1   -1  -18   18 o  246.335   7.5745  697.452   42.723  646.794   60.438  748.049   60.402  236.821   11.164  254.824   10.361 -18.00336 15.23120 
1 1 1   -1  -18   19 o  820.517   19.220  7822.55  361.530  7826.11  511.381  7819.00  511.179  814.606   27.423  814.235   27.425 0.3718262 38.78342 
1 1 1   -1  -18   20 o  475.597   11.831  2608.30  128.996  2610.15  182.511  2606.45  182.345  474.031   16.822  473.696   16.818 0.3353577 23.78719 
1 1 1   -1  -18   21 o  291.061   11.822  979.326   78.716   0.0000   0.0000  979.326   78.716  ?   ?   291.061   11.822 0.000000 11.82188 
1 1 1   -1  -18   22 o  173.118   9.3250  346.189   36.871   0.0000   0.0000  346.189   36.871  ?   ?   173.118   9.3250 0.000000 9.325002 
1 1 1   -1  -18   23 o  148.260   6.3296  253.044   21.463  251.286   30.451  254.780   30.257  147.409   9.0548  148.452   8.9323 -1.042557 12.71909 
1 1 1   -1  -18   24 o   73.902   6.3016   63.230   10.574   61.104   15.226   65.211   14.696   72.186   9.4260   74.722   8.7447 -2.536789 12.85764 
1 1 1   -1  -18   25 f  240.265   7.5157  665.411   41.345  766.949   58.645  565.070   58.298  257.433   9.9561  220.524   11.572 36.90906 15.26574 
1 1 1   -1  -18   26 o  259.008   7.8125  774.021   46.334  824.015   65.638  724.362   65.417  266.472   10.767  249.605   11.463 16.86629 15.72670 
1 1 1   -1  -18   27 o  123.920   6.1415  177.137   17.392  185.338   24.922  169.351   24.283  126.376   8.6547  120.745   8.8340 5.631432 12.36705 
1 1 1   -1  -18   28 o  261.494   11.219  796.570   67.097  796.570   67.097   0.0000   0.0000  261.494   11.219  ?   ?  0.000000 11.21907 
1 1 1   -1  -18   30 o  170.848   6.6004  337.102   25.803  390.306   36.696  285.076   36.288  183.348   8.7560  156.258   10.186 27.08946 13.43188 
1 1 1   -1  -18   31 o   88.171   6.6882   90.250   13.418   88.355   18.024   92.606   20.096   86.746   9.2040   88.629   10.069 -1.882835 13.64203 
1 1 1   -1  -18   32 o  113.745   9.5691  151.731   24.721   0.0000   0.0000  151.731   24.721  ?   ?   113.745   9.5691 0.000000 9.569080 
1 1 1   -1  -18   33 o   49.756   13.720   30.463   16.154   0.0000   0.0000   30.463   16.154  ?   ?    49.756   13.720 0.000000 13.71971 
1 1 1   -1  -18   34 o   75.535   7.1230   66.828   12.188   66.080   15.963   67.875   18.875   74.475   9.5706   74.947   11.340 -0.4710693 14.83898 
1 1 1   -1  -18   35 o   51.772   10.179   32.768   11.650   35.220   17.268   30.719   15.784   52.808   14.028   49.473   13.530 3.334717 19.48963 
1 1 1   -1  -18   36 o   75.246   7.9838   67.284   13.562   74.421   19.712   60.869   18.688   77.842   11.383   69.970   12.088 7.872330 16.60359 
1 1 1   -1  -18   37 o  103.514   6.6264  125.984   15.642  133.843   22.383  118.482   21.867  105.423   9.3589   98.932   9.7692 6.490303 13.52869 
1 1 1   -1  -18   38 o   28.365   10.707   7.7702   9.5092   8.3244   14.063   7.3032   12.908   31.970   12.749   30.540   12.202 1.429764 17.64732 
1 1 1   -1  -18   39 o  129.728   9.4937  206.159   28.038  206.159   28.038   0.0000   0.0000  129.728   9.4937  ?   ?  0.000000 9.493710 
1 1 1   -1  -18   40 o   61.644   8.4731   46.906   11.657   43.454   16.957   50.000   16.053   56.522   13.308   61.772   11.765 -5.249641 17.76324 
1 1 1   -1  -18   41 o   84.608   7.3874   87.085   14.185   73.999   20.479   99.153   19.666   74.184   12.485   88.396   9.8734 -14.21178 15.91734 
1 1 1   -1  -18   42 o  115.045   9.9357  169.459   25.947   0.0000   0.0000  169.459   25.947  ?   ?   115.045   9.9357 0.000000 9.935701 
1 1 1   -1  -18   43 f   55.146   9.0932   39.169   11.095   40.609   16.296   37.924   15.149   52.886   13.421   51.508   12.868 1.378677 18.59308 
1 1 1   -1  -18   44 o   77.981   7.3520   75.807   12.988   62.686   18.010   90.023   18.747   66.387   12.286   82.180   10.168 -15.79268 15.94796 
1 1 1   -1  -18   45 o   42.455   10.641   25.385   10.335   24.145   15.235   26.441   14.067   39.310   13.735   41.378   13.174 -2.067608 19.03134 
1 1 1   -1  -17    1 o  654.372   21.975  4931.08  329.177  4931.08  329.177   0.0000   0.0000  654.372   21.975  ?   ?  0.000000 21.97468 
1 1 1   -1  -17    2 f  1129.14   25.786 14685.85  667.459 14454.17  944.635 14916.84  943.225  1116.72   36.950  1134.69   36.308 -17.96631 51.80313 
1 1 1   -1  -17    3 o  1167.96   37.919 15820.04  1013.93   0.0000   0.0000 15820.04  1013.93  ?   ?   1167.96   37.919 0.000000 37.91880 
1 1 1   -1  -17    4 o  1006.35   32.839 11714.55  756.573 11714.55  756.573   0.0000   0.0000  1006.35   32.839  ?   ?  0.000000 32.83868 
1 1 1   -1  -17    5 o  489.601   17.113  2757.04  191.773  2757.04  191.773   0.0000   0.0000  489.601   17.113  ?   ?  0.000000 17.11251 
1 1 1   -1  -17    6 o  463.509   11.526  2465.08  122.472  2309.26  173.562  2619.62  172.845  448.038   16.929  477.341   15.817 -29.30258 23.16811 
1 1 1   -1  -17    7 o  458.622   11.415  2413.39  120.013  2373.45  170.044  2453.04  169.406  454.272   16.355  461.867   16.024 -7.594574 22.89674 
1 1 1   -1  -17    8 o  368.784   9.6705  1561.14   81.686  1587.03  115.830  1535.54  115.214  371.567   13.621  365.470   13.776 6.097687 19.37345 
1 1 1   -1  -17    9 o  347.820   9.3038  1388.71   74.118  1286.91  105.080  1489.50  104.561  334.522   13.732  360.013   12.689 -25.49091 18.69675 
1 1 1   -1  -17   10 o  824.035   27.146  7843.56  512.112   0.0000   0.0000  7843.56  512.112  ?   ?   824.035   27.146 0.000000 27.14648 
1 1 1   -1  -17   11 o  698.161   23.287  5622.49  372.191   0.0000   0.0000  5622.49  372.191  ?   ?   698.161   23.287 0.000000 23.28730 
1 1 1   -1  -17   12 o  448.450   11.238  2309.64  115.436  2359.89  163.498  2259.69  163.006  452.881   15.772  443.117   16.073 9.763977 22.51923 
1 1 1   -1  -17   13 o  609.000   14.515  4261.57  202.650  4364.77  286.778  4158.64  286.402  615.269   20.360  600.464   20.838 14.80518 29.13319 
1 1 1   -1  -17   14 f  853.341   19.777  8389.69  386.880  8099.59  547.265  8679.50  546.997  835.647   28.610  865.427   27.607 -29.77948 39.75733 
1 1 1   -1  -17   15 o  246.365   7.5641  696.969   42.670  750.751   60.623  644.164   60.070  255.508   10.371  236.583   11.107 18.92505 15.19626 
1 1 1   -1  -17   16 o   74.395   6.3046   63.939   10.651   55.652   15.753   70.917   14.456   68.861   10.295   78.185   8.1867 -9.323502 13.15292 
1 1 1   -1  -17   17 o  379.280   14.073  1658.27  122.147  1658.27  122.147   0.0000   0.0000  379.280   14.073  ?   ?  0.000000 14.07269 
1 1 1   -1  -17   18 o  616.973   21.016  4419.23  296.814  4419.23  296.814   0.0000   0.0000  616.973   21.016  ?   ?  0.000000 21.01620 
1 1 1   -1  -17   19 o  401.330   10.351  1853.67   95.152  1944.10  134.675  1763.54  134.455  410.253   14.342  390.560   15.045 19.69247 20.78585 
1 1 1   -1  -17   20 o  528.683   12.910  3223.79  156.470  3362.81  221.364  3084.97  221.200  538.109   17.970  515.070   18.765 23.03912 25.98154 
1 1 1   -1  -17   21 o  486.852   12.059  2734.10  134.590  2836.15  190.439  2632.26  190.239  494.100   16.838  475.743   17.473 18.35681 24.26534 
1 1 1   -1  -17   22 o   32.904   10.678   12.061   9.2106   0.0000   0.0000   12.061   9.2106  ?   ?    32.904   10.678 0.000000 10.67757 
1 1 1   -1  -17   23 o  389.756   14.449  1764.47  128.880   0.0000   0.0000  1764.47  128.880  ?   ?   389.756   14.449 0.000000 14.44927 
1 1 1   -1  -17   24 o  109.786   6.1147  138.914   15.329  146.813   21.831  131.233   21.528  112.592   8.5213  106.361   8.9110 6.231583 12.32956 
1 1 1   -1  -17   25 o  128.750   6.1706  190.973   18.160  190.930   25.857  191.015   25.510  128.393   8.8387  128.440   8.7154 -0.4681396E-01 12.41294 
1 1 1   -1  -17   26 o   24.524   9.4632   4.5089   7.5341   4.5089   7.5341   0.0000   0.0000   24.524   9.4632  ?   ?  0.000000 9.463227 
1 1 1   -1  -17   27 o  114.818   6.0089  152.046   15.761  155.084   22.342  149.036   22.237  115.612   8.4892  113.301   8.6263 2.311302 12.10290 
1 1 1   -1  -17   28 o  205.131   9.9330  488.527   46.571   0.0000   0.0000  488.527   46.571  ?   ?   205.131   9.9330 0.000000 9.933032 
1 1 1   -1  -17   29 o  113.902   8.8054  150.934   22.814  150.934   22.814   0.0000   0.0000  113.902   8.8054  ?   ?  0.000000 8.805384 
1 1 1   -1  -17   30 o  144.170   8.9005  241.579   29.273  241.579   29.273   0.0000   0.0000  144.170   8.9005  ?   ?  0.000000 8.900473 
1 1 1   -1  -17   31 o   90.355   6.1216   94.516   12.605   79.251   18.196  108.601   17.478   82.001   9.8785   96.571   7.9656 -14.57026 12.69001 
1 1 1   -1  -17   32 o  140.406   6.5521  228.064   21.031  217.259   28.789  240.429   30.798  136.404   9.2614  143.481   9.4155 -7.076630 13.20702 
1 1 1   -1  -17   33 o   78.555   11.078   73.719   19.397   0.0000   0.0000   73.719   19.397  ?   ?    78.555   11.078 0.000000 11.07829 
1 1 1   -1  -17   34 o   58.548   12.852   42.273   16.775   0.0000   0.0000   42.273   16.775  ?   ?    58.548   12.852 0.000000 12.85161 
1 1 1   -1  -17   35 o   83.866   6.5210   82.092   12.439   84.009   16.824   79.781   18.473   84.224   8.8455   81.666   10.081 2.558693 13.41153 
1 1 1   -1  -17   36 o   42.987   11.168   22.962   11.104   35.846   16.624   12.583   14.921   53.151   13.592   35.825   13.436 17.32631 19.11202 
1 1 1   -1  -17   37 o   38.191   10.474   18.118   9.4433   12.597   12.866   24.565   13.903   34.451   12.556   44.103   12.922 -9.652172 18.01768 
1 1 1   -1  -17   38 o   35.940   10.979   15.991   9.8780   7.0244   14.597   23.565   13.417   31.710   12.868   42.936   12.724 -11.22566 18.09663 
1 1 1   -1  -17   39 o   81.291   7.4443   79.079   13.719   95.748   19.805   63.704   19.021   88.108   9.9811   70.438   12.223 17.66952 15.78027 
1 1 1   -1  -17   40 o   33.235   12.799   11.419   13.761   11.419   13.761   0.0000   0.0000   33.235   12.799  ?   ?  0.000000 12.79851 
1 1 1   -1  -17   41 o  101.818   7.0009  124.721   16.242  137.574   23.349  112.671   22.607  104.614   9.8517   93.884   10.695 10.73024 14.54066 
1 1 1   -1  -17   42 o  114.816   6.8864  159.237   18.042  174.288   25.809  144.850   25.232  117.290   9.6849  105.979   10.525 11.31096 14.30268 
1 1 1   -1  -17   43 o   40.220   12.977   22.713   13.618   0.0000   0.0000   22.713   13.618  ?   ?    40.220   12.977 0.000000 12.97745 
1 1 1   -1  -17   44 f   32.133   12.291   12.757   12.634   0.0000   0.0000   12.757   12.634  ?   ?    32.133   12.291 0.000000 12.29140 
1 1 1   -1  -17   45 o   33.897   10.861   15.981   9.5503   17.890   14.319   14.451   12.818   35.384   13.184   32.851   12.424 2.533676 18.11584 
1 1 1   -1  -17   46 o   39.366   10.712   21.945   9.9222   10.795   14.610   31.489   13.517   30.899   12.744   45.790   12.520 -14.89043 17.86537 
1 1 1   -1  -16    1 o  852.364   19.761  8353.49  386.125  7827.15  546.760  8877.16  545.369  823.097   29.022  877.054   27.157 -53.95593 39.74666 
1 1 1   -1  -16    2 o  120.096   8.1174  166.162   22.217   0.0000   0.0000  166.162   22.217  ?   ?   120.096   8.1174 0.000000 8.117439 
1 1 1   -1  -16    3 o  392.085   10.119  1764.70   90.877  1690.21  128.997  1838.09  128.048  383.396   14.704  399.897   13.989 -16.50085 20.29552 
1 1 1   -1  -16    4 o  306.029   8.5253  1074.92   59.751  977.936   84.864  1170.27   84.143  291.632   12.724  319.155   11.519 -27.52307 17.16411 
1 1 1   -1  -16    5 o  303.708   8.4798  1058.67   58.982  989.943   83.705  1126.45   83.123  293.440   12.472  313.111   11.600 -19.67114 17.03271 
1 1 1   -1  -16    6 o  250.390   10.765  720.583   61.648  720.583   61.648   0.0000   0.0000  250.390   10.765  ?   ?  0.000000 10.76510 
1 1 1   -1  -16    7 o  487.668   17.048  2735.27  190.294  2735.27  190.294   0.0000   0.0000  487.668   17.048  ?   ?  0.000000 17.04789 
1 1 1   -1  -16    8 o  238.821   7.3905  654.652   40.413  646.963   57.317  662.253   56.989  237.241   10.565  240.046   10.381 -2.804199 14.81176 
1 1 1   -1  -16    9 o  749.552   17.502  6455.34  300.731  6079.52  425.510  6830.40  425.084  725.966   25.608  769.815   24.117 -43.84930 35.17679 
1 1 1   -1  -16   10 o   34.914   8.1932   14.545   6.4442   6.2687   9.5248   21.531   8.7513   28.112   10.692   42.505   9.2449 -14.39349 14.13462 
1 1 1   -1  -16   11 o  401.445   14.600  1853.09  134.138   0.0000   0.0000  1853.09  134.138  ?   ?   401.445   14.600 0.000000 14.59992 
1 1 1   -1  -16   12 o   41.693   10.534   20.722   10.071   0.0000   0.0000   20.722   10.071  ?   ?    41.693   10.534 0.000000 10.53418 
1 1 1   -1  -16   13 o  470.013   11.656  2535.62  125.589  2561.83  177.781  2509.52  177.437  471.829   16.461  466.966   16.602 4.863342 23.37937 
1 1 1   -1  -16   14 o  675.171   15.925  5240.10  246.493  4858.09  348.647  5621.87  348.540  648.591   23.487  698.129   21.805 -49.53717 32.04843 
1 1 1   -1  -16   15 o  236.374   7.4175  641.510   40.144  646.896   56.892  636.169   56.653  237.166   10.490  235.184   10.535 1.981903 14.86661 
1 1 1   -1  -16   16 o  192.898   6.8131  427.333   30.081  433.707   42.673  421.037   42.409  194.148   9.6178  191.278   9.7033 2.870605 13.66218 
1 1 1   -1  -16   17 o  259.167   7.7708  771.415   46.116  762.059   65.190  780.788   65.247  257.326   11.077  260.487   10.951 -3.160309 15.57616 
1 1 1   -1  -16   18 o   97.995   5.9884  110.569   13.389  105.370   19.060  115.633   18.812   95.393   8.8153  100.024   8.2780 -4.630608 12.09276 
1 1 1   -1  -16   19 o  359.661   13.564  1492.17  111.640  1492.17  111.640   0.0000   0.0000  359.661   13.564  ?   ?  0.000000 13.56450 
1 1 1   -1  -16   20 o  217.389   7.1458  543.166   35.563  556.908   50.379  529.517   50.208  219.838   10.023  214.326   10.249 5.512115 14.33501 
1 1 1   -1  -16   21 o  214.562   7.1087  529.291   34.918  537.342   49.452  521.285   49.310  215.868   10.020  212.595   10.147 3.273056 14.26079 
1 1 1   -1  -16   22 o  328.708   8.9946  1243.92   67.715  1325.04   95.793  1162.90   95.734  338.615   12.361  317.008   13.202 21.60693 18.08574 
1 1 1   -1  -16   23 o  158.000   9.0894  288.314   32.783   0.0000   0.0000  288.314   32.783  ?   ?   158.000   9.0894 0.000000 9.089418 
1 1 1   -1  -16   24 o  166.160   9.1504  318.976   34.720   0.0000   0.0000  318.976   34.720  ?   ?   166.160   9.1504 0.000000 9.150393 
1 1 1   -1  -16   25 o   44.803   10.886   24.112   11.069   24.112   11.069   0.0000   0.0000   44.803   10.886  ?   ?  0.000000 10.88607 
1 1 1   -1  -16   26 o  257.937   7.7889  766.894   46.004  812.735   65.093  721.151   65.025  264.879   10.742  249.314   11.407 15.56512 15.66909 
1 1 1   -1  -16   27 o  154.423   8.9921  276.207   31.695   0.0000   0.0000  276.207   31.695  ?   ?   154.423   8.9921 0.000000 8.992066 
1 1 1   -1  -16   28 o  247.383   7.6087  706.189   43.099  716.609   60.866  695.712   61.035  248.391   10.714  244.677   10.909 3.713928 15.29058 
1 1 1   -1  -16   29 o  103.349   6.0620  123.344   14.299  127.943   20.548  119.026   19.911  104.873   8.6229  101.119   8.6730 3.754303 12.23006 
1 1 1   -1  -16   30 o   39.173   11.256   18.271   10.643   18.271   10.643   0.0000   0.0000   39.173   11.256  ?   ?  0.000000 11.25645 
1 1 1   -1  -16   31 o  157.635   9.1786  289.014   33.025  289.014   33.025   0.0000   0.0000  157.635   9.1786  ?   ?  0.000000 9.178568 
1 1 1   -1  -16   32 o  243.346   7.6180  685.548   42.445  682.338   59.834  688.799   60.220  241.558   10.833  242.693   10.851 -1.134705 15.33291 
1 1 1   -1  -16   33 o  196.058   6.9538  444.866   31.205  416.082   43.595  475.109   44.686  188.585   10.121  201.719   9.6916 -13.13364 14.01281 
1 1 1   -1  -16   34 o   83.849   10.674   83.756   20.053   0.0000   0.0000   83.756   20.053  ?   ?    83.849   10.674 0.000000 10.67416 
1 1 1   -1  -16   35 o   45.489   13.594   25.280   15.263   0.0000   0.0000   25.280   15.263  ?   ?    45.489   13.594 0.000000 13.59397 
1 1 1   -1  -16   36 o  149.503   6.6444  260.418   22.715  259.944   31.380  260.940   32.924  148.233   9.2810  148.286   9.7392 -0.5303955E-01 13.45321 
1 1 1   -1  -16   37 o   74.133   7.8862   65.278   13.197   57.084   19.284   72.494   18.098   67.329   12.965   77.180   10.501 -9.851379 16.68385 
1 1 1   -1  -16   38 o   61.499   8.5898   45.718   11.780   47.634   17.195   44.024   16.171   61.095   12.692   58.811   12.387 2.283337 17.73479 
1 1 1   -1  -16   39 o  105.121   6.8791  130.807   16.486  134.375   23.690  127.456   22.958  104.761   9.9850  102.037   9.9405 2.723724 14.08945 
1 1 1   -1  -16   40 o   99.007   6.9335  116.743   15.637  126.584   22.366  107.331   21.872  101.312   9.7501   92.736   10.471 8.576851 14.30774 
1 1 1   -1  -16   41 o   18.377   8.8810 -16.0282   11.352 -16.0282   11.352   0.0000   0.0000   18.377   8.8810  ?   ?  0.000000 8.881047 
1 1 1   -1  -16   42 o   99.133   7.0121  118.691   15.833  126.083   22.824  111.835   21.981   99.511   10.147   93.410   10.444 6.101311 14.56121 
1 1 1   -1  -16   43 o   90.021   7.1187   98.611   14.571   94.551   21.009  102.374   20.227   84.817   11.069   89.250   10.061 -4.433212 14.95813 
1 1 1   -1  -16   44 o   51.434   12.768   37.760   14.984   0.0000   0.0000   37.760   14.984  ?   ?    51.434   12.768 0.000000 12.76753 
1 1 1   -1  -16   45 o   59.026   13.085   51.212   17.241   51.212   17.241   0.0000   0.0000   59.026   13.085  ?   ?  0.000000 13.08513 
1 1 1   -1  -16   46 o   29.546   10.531   11.372   8.9904   13.920   13.657   9.4234   11.943   32.590   12.695   29.141   11.705 3.449600 17.26816 
1 1 1   -1  -15    1 o  820.659   19.045  7746.82  358.293  7509.73  507.320  7982.76  506.089  806.012   27.496  831.262   26.592 -25.24945 38.25160 
1 1 1   -1  -15    2 o  602.311   20.348  4179.64  280.555   0.0000   0.0000  4179.64  280.555  ?   ?   602.311   20.348 0.000000 20.34799 
1 1 1   -1  -15    3 f   91.298   5.6182   95.931   11.702   82.272   16.748  108.961   16.357   84.232   8.8029   97.193   7.3967 -12.96078 11.49795 
1 1 1   -1  -15    4 o  249.808   7.5487  716.319   43.180  673.038   61.377  758.731   60.758  241.927   11.096  256.948   10.336 -15.02127 15.16439 
1 1 1   -1  -15    5 o  796.496   18.499  7293.64  337.772  7216.10  478.041  7370.95  477.325  790.585   26.414  799.101   26.091 -8.515869 37.12727 
1 1 1   -1  -15    6 o  760.874   17.713  6653.30  308.960  6834.25  437.259  6472.89  436.614  769.786   24.811  749.013   25.465 20.77295 35.55309 
1 1 1   -1  -15    7 o  146.430   8.7136  246.789   29.118  246.789   29.118   0.0000   0.0000  146.430   8.7136  ?   ?  0.000000 8.713553 
1 1 1   -1  -15    8 o  641.362   21.570  4737.14  316.690  4737.14  316.690   0.0000   0.0000  641.362   21.570  ?   ?  0.000000 21.57001 
1 1 1   -1  -15    9 o  1213.30   27.675 16971.43  769.767 15664.41  1088.78 18277.67  1088.45  1160.96   40.974  1255.42   37.863 -94.45728 55.78959 
1 1 1   -1  -15   10 o  802.886   18.650  7408.54  343.269  6798.36  485.579  8018.10  485.332  767.403   27.647  833.933   25.417 -66.52930 37.55468 
1 1 1   -1  -15   11 o  749.360   17.479  6452.19  300.274  6553.44  424.801  6351.08  424.503  753.921   24.612  742.110   24.988 11.81122 35.07343 
1 1 1   -1  -15   12 o  781.168   25.821  7041.46  461.771   0.0000   0.0000  7041.46  461.771  ?   ?   781.168   25.821 0.000000 25.82140 
1 1 1   -1  -15   13 o  353.072   13.304  1433.20  107.493   0.0000   0.0000  1433.20  107.493  ?   ?   353.072   13.304 0.000000 13.30439 
1 1 1   -1  -15   14 o  409.080   10.466  1921.50   98.072  1913.55  138.774  1929.44  138.615  407.872   14.867  409.571   14.787 -1.699371 20.96868 
1 1 1   -1  -15   15 f  623.014   14.810  4459.90  211.521  4786.72  299.252  4133.59  299.021  644.435   20.281  598.543   21.829 45.89209 29.79677 
1 1 1   -1  -15   16 o  638.011   15.138  4679.51  221.406  4629.73  313.153  4729.27  313.077  633.285   21.602  640.114   21.365 -6.828491 30.38276 
1 1 1   -1  -15   17 o  697.083   16.403  5592.38  262.128  5408.49  370.713  5776.25  370.697  683.629   23.691  706.732   22.911 -23.10278 32.95669 
1 1 1   -1  -15   18 o  415.338   10.607  1982.68  100.915  1895.53  142.669  2069.93  142.762  405.491   15.376  423.860   14.715 -18.36905 21.28220 
1 1 1   -1  -15   19 o  509.408   12.484  2985.03  145.785  2841.96  206.107  3128.29  206.234  495.740   18.167  520.352   17.313 -24.61267 25.09508 
1 1 1   -1  -15   20 o  243.036   10.648  680.482   59.181  680.482   59.181   0.0000   0.0000  243.036   10.648  ?   ?  0.000000 10.64803 
1 1 1   -1  -15   21 o  193.861   6.8195  431.984   30.260  443.638   42.861  420.403   42.727  196.199   9.5582  190.954   9.7932 5.245575 13.68452 
1 1 1   -1  -15   22 o  241.941   7.5048  673.114   41.574  728.118   58.929  618.609   58.661  251.299   10.251  231.477   11.087 19.82133 15.09939 
1 1 1   -1  -15   23 o  105.362   6.0920  127.890   14.652  133.473   20.852  122.446   20.592  107.390   8.5403  102.794   8.8236 4.595566 12.27978 
1 1 1   -1  -15   24 o  462.523   16.533  2491.60  175.015  2491.60  175.015   0.0000   0.0000  462.523   16.533  ?   ?  0.000000 16.53260 
1 1 1   -1  -15   25 o   99.419   8.6317  114.659   19.478   0.0000   0.0000  114.659   19.478  ?   ?    99.419   8.6317 0.000000 8.631671 
1 1 1   -1  -15   26 o  178.447   9.4249  368.294   38.419   0.0000   0.0000  368.294   38.419  ?   ?   178.447   9.4249 0.000000 9.424930 
1 1 1   -1  -15   27 o  201.988   6.9378  470.037   32.078  497.959   45.428  442.271   45.302  207.437   9.5788  195.351   10.151 12.08551 13.95666 
1 1 1   -1  -15   28 o  115.482   6.0001  153.783   15.830  163.119   22.401  144.471   22.374  118.630   8.2891  111.522   8.8232 7.107590 12.10607 
1 1 1   -1  -15   29 o  297.915   12.075  1034.35   82.296  1034.35   82.296   0.0000   0.0000  297.915   12.075  ?   ?  0.000000 12.07501 
1 1 1   -1  -15   30 o  211.715   7.0979  517.307   34.401  562.326   48.695  472.454   48.605  220.111   9.6741  201.474   10.560 18.63617 14.32160 
1 1 1   -1  -15   31 o  163.422   9.2615  310.415   34.555  310.415   34.555   0.0000   0.0000  163.422   9.2615  ?   ?  0.000000 9.261531 
1 1 1   -1  -15   32 o  107.029   8.8485  133.654   21.517  133.654   21.517   0.0000   0.0000  107.029   8.8485  ?   ?  0.000000 8.848476 
1 1 1   -1  -15   33 o  102.357   6.3175  121.322   14.752  113.887   20.937  128.651   20.788   98.548   9.3806  104.946   8.7192 -6.398170 12.80707 
1 1 1   -1  -15   34 o  120.752   6.5167  168.990   17.973  175.720   24.619  161.312   26.298  122.588   8.8192  117.129   9.8863 5.459045 13.24831 
1 1 1   -1  -15   35 o   60.911   7.7885   43.804   10.627   55.368   13.932   27.714   16.433   68.263   9.1317   47.600   14.076 20.66291 16.77872 
1 1 1   -1  -15   36 o  178.626   10.002  377.720   40.793   0.0000   0.0000  377.720   40.793  ?   ?   178.626   10.002 0.000000 10.00183 
1 1 1   -1  -15   37 o   80.559   6.8801   76.239   12.584   80.168   16.856   71.292   18.915   81.888   9.1348   76.411   11.125 5.476387 14.39450 
1 1 1   -1  -15   38 o   80.591   6.8830   76.587   12.595   76.752   18.146   76.433   17.495   79.390   10.206   79.391   9.8220 -0.1129150E-02 14.16476 
1 1 1   -1  -15   39 o  214.919   7.4768  546.574   36.781  565.670   52.070  527.556   51.963  215.303   10.582  207.445   10.966 7.857208 15.23913 
1 1 1   -1  -15   40 o  145.653   6.7890  251.132   22.606  239.138   32.174  262.827   31.770  139.451   10.134  146.829   9.4894 -7.377823 13.88302 
1 1 1   -1  -15   41 o   50.124   12.563   33.563   14.406   0.0000   0.0000   33.563   14.406  ?   ?    50.124   12.563 0.000000 12.56324 
1 1 1   -1  -15   42 o   74.768   11.414   72.946   18.945   72.946   18.945   0.0000   0.0000   74.768   11.414  ?   ?  0.000000 11.41399 
1 1 1   -1  -15   43 o   75.371   7.5796   69.633   12.919   89.466   18.830   51.995   17.757   83.603   10.024   61.287   13.040 22.31584 16.44755 
1 1 1   -1  -15   44 o   48.812   13.569   34.547   15.730   34.547   15.730   0.0000   0.0000   48.812   13.569  ?   ?  0.000000 13.56868 
1 1 1   -1  -15   45 o   39.534   12.787   22.708   13.216   0.0000   0.0000   22.708   13.216  ?   ?    39.534   12.787 0.000000 12.78736 
1 1 1   -1  -15   46 o   26.106   11.067   4.6525   11.482   0.0000   0.0000   4.6525   11.482  ?   ?    26.106   11.067 0.000000 11.06709 
1 1 1   -1  -14    1 o  906.587   29.779  9534.64  618.064   0.0000   0.0000  9534.64  618.064  ?   ?   906.587   29.779 0.000000 29.77929 
1 1 1   -1  -14    2 o  534.225   12.943  3278.05  158.514  3280.99  224.644  3275.15  223.705  533.589   18.392  533.123   18.331 0.4663086 25.96768 
1 1 1   -1  -14    3 o  426.517   10.791  2089.43  105.431  2027.92  149.482  2150.32  148.724  419.723   15.563  432.282   15.031 -12.55859 21.63587 
1 1 1   -1  -14    4 o  724.425   16.948  6035.24  281.451  6135.27  398.393  5935.56  397.673  728.836   23.876  716.780   24.236 12.05591 34.02176 
1 1 1   -1  -14    5 o  831.005   19.242  7947.42  366.573  8175.15  518.726  7720.24  518.101  840.782   26.947  816.822   27.709 23.96002 38.65145 
1 1 1   -1  -14    6 o  816.946   18.971  7677.77  355.297  7154.60  502.701  8199.96  502.232  786.475   27.926  842.529   26.034 -56.05347 38.17925 
1 1 1   -1  -14    7 o  334.866   9.0484  1287.24   69.398  1199.21   98.252  1374.88   98.035  322.917   13.301  345.869   12.384 -22.95215 18.17375 
1 1 1   -1  -14    8 o  303.109   12.013  1056.04   83.311  1056.04   83.311   0.0000   0.0000  303.109   12.013  ?   ?  0.000000 12.01332 
1 1 1   -1  -14    9 o  641.091   21.559  4733.58  316.399  4733.58  316.399   0.0000   0.0000  641.091   21.559  ?   ?  0.000000 21.55933 
1 1 1   -1  -14   10 o  446.279   11.197  2286.49  114.465  2035.88  161.923  2536.81  161.832  420.659   16.825  469.802   15.046 -49.14264 22.57108 
1 1 1   -1  -14   11 o  583.822   13.979  3912.67  187.097  3828.40  264.659  3996.86  264.532  576.704   20.049  589.324   19.608 -12.62079 28.04346 
1 1 1   -1  -14   12 o  737.129   17.227  6242.60  291.104  5820.27  411.715  6664.81  411.652  710.357   25.323  760.507   23.640 -50.14941 34.64284 
1 1 1   -1  -14   13 o  859.071   28.235  8524.23  555.294   0.0000   0.0000  8524.23  555.294  ?   ?   859.071   28.235 0.000000 28.23483 
1 1 1   -1  -14   14 o  925.727   30.337  9914.45  642.931   0.0000   0.0000  9914.45  642.931  ?   ?   925.727   30.337 0.000000 30.33678 
1 1 1   -1  -14   15 o  368.999   9.7037  1563.22   82.014  1468.92  115.942  1657.68  116.028  357.350   14.181  379.723   13.350 -22.37326 19.47613 
1 1 1   -1  -14   16 o  238.737   7.4446  654.336   40.694  721.328   57.726  588.156   57.375  250.516   10.072  226.095   11.104 24.42104 14.99137 
1 1 1   -1  -14   17 o  265.628   7.8866  810.124   47.971  877.717   67.899  742.758   67.784  276.306   10.740  254.068   11.669 22.23837 15.85931 
1 1 1   -1  -14   18 o  794.439   18.506  7272.79  337.040  7480.46  476.636  7065.10  476.656  803.252   25.918  780.343   26.685 22.90900 37.19973 
1 1 1   -1  -14   19 o  483.716   11.956  2689.38  132.584  2676.50  187.468  2702.26  187.537  481.581   17.008  483.910   16.931 -2.329254 23.99853 
1 1 1   -1  -14   20 o  430.152   10.909  2128.36  107.483  2203.83  152.029  2052.95  151.981  436.998   15.199  421.648   15.751 15.34958 21.88815 
1 1 1   -1  -14   21 o  366.385   13.725  1549.47  115.078  1549.47  115.078   0.0000   0.0000  366.385   13.725  ?   ?  0.000000 13.72535 
1 1 1   -1  -14   22 o  338.746   12.999  1325.20  100.757  1325.20  100.757   0.0000   0.0000  338.746   12.999  ?   ?  0.000000 12.99894 
1 1 1   -1  -14   23 o  163.888   9.1722  309.926   34.323  309.926   34.323   0.0000   0.0000  163.888   9.1722  ?   ?  0.000000 9.172189 
1 1 1   -1  -14   24 o  238.130   7.4598  652.414   40.673  683.855   57.530  620.995   57.510  243.395   10.334  231.832   10.851 11.56273 14.98482 
1 1 1   -1  -14   25 o  166.438   6.4885  318.762   24.709  331.462   34.966  306.093   34.923  169.422   9.0355  162.739   9.4009 6.682541 13.03906 
1 1 1   -1  -14   26 o  324.239   12.708  1219.42   94.275   0.0000   0.0000  1219.42   94.275  ?   ?   324.239   12.708 0.000000 12.70784 
1 1 1   -1  -14   27 o   28.684   8.7190   9.5225   6.2404   14.020   9.2812   5.8117   8.4304   34.795   10.644   26.583   10.071 8.211792 14.65359 
1 1 1   -1  -14   28 o   27.368   8.1040   8.7527   5.4441   16.113   7.8971   2.0871   7.5152   36.659   9.3644   22.506   9.1954 14.15248 13.12433 
1 1 1   -1  -14   29 o  195.695   9.7290  444.098   43.509   0.0000   0.0000  444.098   43.509  ?   ?   195.695   9.7290 0.000000 9.729016 
1 1 1   -1  -14   30 o  305.576   8.6300  1079.82   60.394  1110.10   85.237  1049.28   85.585  308.543   12.074  299.784   12.481 8.759918 17.36519 
1 1 1   -1  -14   31 o  313.991   8.7852  1141.28   63.174  1154.71   89.236  1127.79   89.449  314.306   12.409  310.525   12.592 3.780853 17.67865 
1 1 1   -1  -14   32 o  251.690   11.015  739.303   63.399  739.303   63.399   0.0000   0.0000  251.690   11.015  ?   ?  0.000000 11.01459 
1 1 1   -1  -14   33 o  120.488   8.9664  169.356   24.589  169.356   24.589   0.0000   0.0000  120.488   8.9664  ?   ?  0.000000 8.966369 
1 1 1   -1  -14   34 o  142.718   6.2982  235.559   20.555  259.439   29.105  211.793   29.035  149.248   8.5423  134.547   9.4740 14.70148 12.75641 
1 1 1   -1  -14   35 o  134.476   6.5273  209.669   20.062  207.521   27.603  212.075   29.209  133.071   9.1033  134.386   9.5435 -1.314316 13.18891 
1 1 1   -1  -14   36 o   91.568   6.7086   97.783   13.985   85.866   18.782  112.609   20.950   84.925   9.8287   97.505   9.4923 -12.58054 13.66413 
1 1 1   -1  -14   37 o   96.236   10.006  110.878   21.753   0.0000   0.0000  110.878   21.753  ?   ?    96.236   10.006 0.000000 10.00621 
1 1 1   -1  -14   38 o  122.646   6.4818  175.957   18.159  150.320   24.835  205.412   26.620  111.890   9.7804  131.408   8.8891 -19.51765 13.21634 
1 1 1   -1  -14   39 o   91.734   7.0429   99.485   14.698   80.004   21.170  117.613   20.421   79.961   11.912   98.809   9.1182 -18.84787 15.00111 
1 1 1   -1  -14   40 o   48.423   9.6178   29.272   10.300   28.082   15.126   30.301   14.065   46.251   13.458   48.201   12.592 -1.950027 18.43038 
1 1 1   -1  -14   41 o   20.422   8.9866  -1.3124   8.1520  -0.3992   12.237  -2.0409   10.930   25.388   11.096   23.258   10.312 2.130297 15.14786 
1 1 1   -1  -14   42 o   29.169   10.458   9.7132   8.8798   7.3563   13.133   11.698   12.052   30.084   12.206   32.322   12.085 -2.238335 17.17684 
1 1 1   -1  -14   43 o   40.422   13.311   22.344   14.291   22.344   14.291   0.0000   0.0000   40.422   13.311  ?   ?  0.000000 13.31145 
1 1 1   -1  -14   44 o   21.952   9.3578   1.4480   8.2881  -0.0000   12.379   2.6245   11.158   25.109   11.061   25.409   10.846 -0.3007488 15.49069 
1 1 1   -1  -14   45 o   31.209   11.915   11.653   11.856   0.0000   0.0000   11.653   11.856  ?   ?    31.209   11.915 0.000000 11.91457 
1 1 1   -1  -14   46 o   55.872   12.365   45.015   15.419   0.0000   0.0000   45.015   15.419  ?   ?    55.872   12.365 0.000000 12.36533 
1 1 1   -1  -13    1 o  448.156   15.862  2313.68  162.704   0.0000   0.0000  2313.68  162.704  ?   ?   448.156   15.862 0.000000 15.86187 
1 1 1   -1  -13    2 o  527.697   18.179  3211.33  219.582   0.0000   0.0000  3211.33  219.582  ?   ?   527.697   18.179 0.000000 18.17865 
1 1 1   -1  -13    3 o  286.710   8.1632  943.906   53.599  948.708   76.093  939.178   75.512  287.181   11.582  285.735   11.552 1.445831 16.35812 
1 1 1   -1  -13    4 o  398.833   10.251  1827.18   93.646  1787.94  132.697  1866.11  132.177  394.074   14.715  402.652   14.342 -8.577698 20.54799 
1 1 1   -1  -13    5 o  369.380   9.6830  1566.98   81.924  1563.60  116.077  1570.33  115.640  368.615   13.761  369.417   13.679 -0.8026123 19.40249 
1 1 1   -1  -13    6 o  329.786   8.9482  1248.79   67.587  1201.63   95.750  1295.62   95.417  323.182   12.950  335.650   12.422 -12.46799 17.94463 
1 1 1   -1  -13    7 o  388.297   10.046  1731.35   89.345  1729.40  126.497  1733.30  126.210  387.722   14.256  388.164   14.207 -0.4421692 20.12675 
1 1 1   -1  -13    8 o  444.468   11.153  2268.67  113.555  2138.63  160.675  2398.45  160.508  431.063   16.289  456.633   15.355 -25.57019 22.38533 
1 1 1   -1  -13    9 o  447.513   15.897  2303.64  162.825  2303.64  162.825   0.0000   0.0000  447.513   15.897  ?   ?  0.000000 15.89671 
1 1 1   -1  -13   10 o  585.949   19.914  3952.67  267.111  3952.67  267.111   0.0000   0.0000  585.949   19.914  ?   ?  0.000000 19.91427 
1 1 1   -1  -13   11 o  487.413   12.000  2726.10  134.083  2646.37  189.632  2805.81  189.611  479.640   17.275  493.946   16.769 -14.30603 24.07530 
1 1 1   -1  -13   12 o  435.924   10.989  2181.53  109.728  2033.04  155.148  2330.13  155.209  420.433   16.127  450.240   15.059 -29.80667 22.06463 
1 1 1   -1  -13   13 o  281.408   11.493  910.138   73.984  910.138   73.984   0.0000   0.0000  281.408   11.493  ?   ?  0.000000 11.49256 
1 1 1   -1  -13   14 o  913.751   29.943  9651.38  626.373   0.0000   0.0000  9651.38  626.373  ?   ?   913.751   29.943 0.000000 29.94286 
1 1 1   -1  -13   15 o  779.970   25.806  7022.49  460.784   0.0000   0.0000  7022.49  460.784  ?   ?   779.970   25.806 0.000000 25.80586 
1 1 1   -1  -13   16 o  589.206   14.105  3987.19  190.519  4048.96  269.420  3925.42  269.448  592.846   19.852  583.674   20.168 9.171875 28.29909 
1 1 1   -1  -13   17 o  573.320   13.779  3775.84  181.098  3763.88  256.083  3787.81  256.138  571.444   19.577  573.270   19.519 -1.825623 27.64496 
1 1 1   -1  -13   18 o  230.980   7.3406  612.595   38.820  632.457   54.930  592.778   54.869  234.510   10.242  226.994   10.573 7.515427 14.72067 
1 1 1   -1  -13   19 o   84.929   6.2645   83.179   12.111   79.638   17.270   86.606   16.988   82.781   9.2589   86.436   8.6911 -3.654564 12.69889 
1 1 1   -1  -13   20 o  526.766   12.841  3191.58  155.062  3283.51  219.229  3099.54  219.352  533.123   17.964  517.830   18.508 15.29297 25.79197 
1 1 1   -1  -13   21 o   92.070   6.0542   97.676   12.707   89.717   18.372  104.977   17.595   87.889   9.2572   95.272   8.1339 -7.383026 12.32298 
1 1 1   -1  -13   22 o  540.294   18.717  3387.71  231.472  3387.71  231.472   0.0000   0.0000  540.294   18.717  ?   ?  0.000000 18.71654 
1 1 1   -1  -13   23 o  250.363   10.844  723.080   62.094  723.080   62.094   0.0000   0.0000  250.363   10.844  ?   ?  0.000000 10.84449 
1 1 1   -1  -13   24 o  428.454   10.901  2116.91  106.982  2209.48  151.278  2024.29  151.312  436.515   15.140  417.572   15.835 18.94293 21.90869 
1 1 1   -1  -13   25 o  208.748   9.9372  503.208   47.417   0.0000   0.0000  503.208   47.417  ?   ?   208.748   9.9372 0.000000 9.937174 
1 1 1   -1  -13   26 o  186.734   6.7243  401.288   28.738  380.545   40.576  422.165   40.708  181.425   9.7924  191.191   9.3159 -9.765991 13.51585 
1 1 1   -1  -13   27 o  135.018   8.8026  210.962   27.097   0.0000   0.0000  210.962   27.097  ?   ?   135.018   8.8026 0.000000 8.802607 
1 1 1   -1  -13   28 o  207.378   7.0103  495.457   33.279  534.468   47.082  456.506   47.046  214.932   9.5797  198.441   10.378 16.49133 14.12329 
1 1 1   -1  -13   29 o   79.089   6.2636   72.401   11.264   75.643   15.879   69.118   15.980   80.490   8.7461   76.809   9.2621 3.681183 12.73900 
1 1 1   -1  -13   30 f  154.947   6.4101  276.823   22.720  275.479   32.003  278.190   32.261  154.111   9.0989  154.864   9.1275 -0.7532501 12.88805 
1 1 1   -1  -13   31 o  267.353   11.341  832.610   69.352  832.610   69.352   0.0000   0.0000  267.353   11.341  ?   ?  0.000000 11.34126 
1 1 1   -1  -13   32 o   80.282   6.4279   74.730   11.731   60.865   16.600   88.562   16.581   71.668   10.408   87.119   8.4065 -15.45082 13.37899 
1 1 1   -1  -13   33 o  175.474   9.5079  358.581   38.104  358.581   38.104   0.0000   0.0000  175.474   9.5079  ?   ?  0.000000 9.507869 
1 1 1   -1  -13   34 o   78.888   9.4811   73.376   16.803   73.376   16.803   0.0000   0.0000   78.888   9.4811  ?   ?  0.000000 9.481100 
1 1 1   -1  -13   35 o   25.311   9.1183   6.2968   6.7600   7.1462   9.8894   5.5518   9.2617   28.822   10.910   27.005   10.473 1.817080 15.12333 
1 1 1   -1  -13   36 o   60.053   7.0855   42.410   9.5669   47.776   13.728   37.343   13.340   63.120   9.8051   55.372   10.897 7.747452 14.65924 
1 1 1   -1  -13   37 o   79.308   6.8623   73.691   12.354   66.465   16.573   82.725   18.532   74.389   9.9693   83.135   9.9192 -8.746574 14.06332 
1 1 1   -1  -13   38 o  171.404   9.9163  350.929   38.798   0.0000   0.0000  350.929   38.798  ?   ?   171.404   9.9163 0.000000 9.916295 
1 1 1   -1  -13   39 o  132.978   6.4780  207.283   19.689  192.407   27.022  224.117   28.746  126.580   9.3788  136.758   9.2228 -10.17870 13.15384 
1 1 1   -1  -13   40 o   76.415   6.6675   69.147   11.563   66.845   15.313   72.201   17.637   74.065   9.2178   76.461   10.326 -2.395622 13.84169 
1 1 1   -1  -13   41 o   42.498   10.328   23.047   9.9618   41.313   14.624   7.2334   13.607   56.578   11.663   30.765   12.446 25.81330 17.05635 
1 1 1   -1  -13   42 o   48.725   9.5221   30.067   10.255   37.069   14.966   23.871   14.079   52.606   12.580   42.234   13.144 10.37158 18.19400 
1 1 1   -1  -13   43 o   37.561   13.762   17.890   15.488   17.890   15.488   0.0000   0.0000   37.561   13.762  ?   ?  0.000000 13.76211 
1 1 1   -1  -13   44 o   93.914   10.348  113.458   21.910  113.458   21.910   0.0000   0.0000   93.914   10.348  ?   ?  0.000000 10.34803 
1 1 1   -1  -13   45 o   32.903   10.523   14.308   8.9671   11.812   13.347   16.360   12.106   32.069   12.534   34.966   12.242 -2.897030 17.52007 
1 1 1   -1  -13   46 o   64.488   8.4518   53.164   12.194   57.923   17.348   48.517   17.145   63.943   12.281   57.384   13.294 6.558994 18.09843 
1 1 1   -1  -13   47 o   41.826   12.867   26.048   13.539   0.0000   0.0000   26.048   13.539  ?   ?    41.826   12.867 0.000000 12.86723 
1 1 1   -1  -12    1 o  321.997   8.7843  1190.75   64.781  1223.53   91.986  1158.49   91.248  326.096   12.327  317.275   12.570 8.821289 17.60599 
1 1 1   -1  -12    2 o  214.847   9.8507  531.014   48.388   0.0000   0.0000  531.014   48.388  ?   ?   214.847   9.8507 0.000000 9.850698 
1 1 1   -1  -12    3 o  232.650   10.258  622.638   54.576   0.0000   0.0000  622.638   54.576  ?   ?   232.650   10.258 0.000000 10.25808 
1 1 1   -1  -12    4 o  516.520   12.588  3065.64  149.058  3115.82  211.033  3015.68  210.567  519.799   17.736  511.322   17.992 8.476654 25.26394 
1 1 1   -1  -12    5 o  291.534   8.2620  976.009   55.161  918.535   78.151  1033.07   77.870  282.507   12.095  299.702   11.354 -17.19516 16.58967 
1 1 1   -1  -12    6 o  375.716   9.8085  1621.45   84.410  1595.26  119.518  1647.51  119.229  372.256   14.030  378.341   13.770 -6.084473 19.65849 
1 1 1   -1  -12    7 o  480.473   11.864  2651.23  130.681  2489.66  184.891  2812.51  184.731  464.767   17.384  494.178   16.329 -29.41064 23.85014 
1 1 1   -1  -12    8 o  652.547   15.438  4895.21  230.948  4534.99  326.658  5255.22  326.562  626.590   22.779  674.925   21.132 -48.33514 31.07176 
1 1 1   -1  -12    9 f  564.349   13.578  3657.87  175.658  3639.80  248.466  3675.94  248.370  562.054   19.312  564.856   19.209 -2.802124 27.23848 
1 1 1   -1  -12   10 o  581.596   19.792  3895.80  263.500  3895.80  263.500   0.0000   0.0000  581.596   19.792  ?   ?  0.000000 19.79213 
1 1 1   -1  -12   11 f  612.203   20.695  4316.02  290.027  4316.02  290.027   0.0000   0.0000  612.203   20.695  ?   ?  0.000000 20.69517 
1 1 1   -1  -12   12 o  708.077   16.599  5758.91  269.445  5857.79  381.042  5660.02  381.063  713.023   23.343  700.806   23.754 12.21771 33.30351 
1 1 1   -1  -12   13 o  231.501   7.2881  615.147   38.630  635.382   54.603  594.871   54.659  235.132   10.154  227.476   10.510 7.656036 14.61371 
1 1 1   -1  -12   14 o  208.167   6.9802  497.443   33.263  477.570   47.000  517.386   47.083  203.790   10.092  212.159   9.7063 -8.369431 14.00211 
1 1 1   -1  -12   15 o  873.841   20.177  8782.24  404.198  8586.90  571.567  8977.66  571.676  862.048   28.964  881.619   28.323 -19.57111 40.51009 
1 1 1   -1  -12   16 o  1498.82   48.889 26338.95  1677.57   0.0000   0.0000 26338.95  1677.57  ?   ?   1498.82   48.889 0.000000 48.88920 
1 1 1   -1  -12   17 o  374.924   9.8195  1613.93   84.325  1649.41  119.267  1578.48  119.241  378.721   13.760  370.450   14.066 8.271118 19.67763 
1 1 1   -1  -12   18 o  372.048   9.7710  1589.52   83.265  1622.80  117.719  1556.20  117.790  375.595   13.695  367.766   13.997 7.828674 19.58211 
1 1 1   -1  -12   19 o  335.956   9.1035  1296.20   70.047  1293.30   99.011  1299.11   99.111  335.253   12.907  336.007   12.891 -0.7541809 18.24186 
1 1 1   -1  -12   20 o  297.555   8.4251  1016.97   57.412  1071.13   81.149  962.699   81.238  305.100   11.624  289.154   12.283 15.94696 16.91122 
1 1 1   -1  -12   21 o  830.470   27.651  8054.02  525.695  8054.02  525.695   0.0000   0.0000  830.470   27.651  ?   ?  0.000000 27.65140 
1 1 1   -1  -12   22 o  185.421   9.5287  396.149   40.367   0.0000   0.0000  396.149   40.367  ?   ?   185.421   9.5287 0.000000 9.528698 
1 1 1   -1  -12   23 o  420.265   15.236  2043.64  146.544  2043.64  146.544   0.0000   0.0000  420.265   15.236  ?   ?  0.000000 15.23581 
1 1 1   -1  -12   25 o  130.796   6.1110  196.878   18.273  194.259   26.008  199.430   25.678  129.641   8.8033  131.391   8.5719 -1.749680 12.28723 
1 1 1   -1  -12   26 o  353.960   9.4648  1444.33   76.732  1438.60  108.391  1450.09  108.640  352.233   13.448  353.645   13.425 -1.412506 19.00212 
1 1 1   -1  -12   27 o  114.819   6.0669  151.889   15.912  157.391   22.509  146.393   22.498  116.607   8.4784  112.392   8.8021 4.214409 12.22131 
1 1 1   -1  -12   28 o  328.858   12.859  1257.01   96.759   0.0000   0.0000  1257.01   96.759  ?   ?   328.858   12.859 0.000000 12.85941 
1 1 1   -1  -12   29 o   75.166   6.2942   65.434   10.746   50.707   15.052   80.744   15.347   65.425   10.382   83.301   8.1405 -17.87617 13.19328 
1 1 1   -1  -12   30 o  391.384   10.227  1774.90   91.684  1741.61  129.440  1808.42  129.884  385.506   14.673  392.974   14.442 -7.467834 20.58844 
1 1 1   -1  -12   31 o   76.765   6.4317   68.315   11.215   73.213   15.954   63.533   15.767   79.087   8.9574   73.485   9.5878 5.602524 13.12104 
1 1 1   -1  -12   32 o   33.770   9.0322   13.655   7.1283  -4.6337   10.364   30.076   9.8201   22.089   9.9008   50.270   8.8441 -28.18176 13.27569 
1 1 1   -1  -12   33 o  250.615   7.7315  726.469   44.366  757.303   62.639  695.428   62.847  254.821   10.747  243.962   11.268 10.85930 15.57122 
1 1 1   -1  -12   34 o   77.531   6.5190   69.832   11.479   58.649   16.371   80.647   16.100   70.205   10.494   82.980   8.5876 -12.77553 13.55981 
1 1 1   -1  -12   35 o   80.540   9.3515   76.527   16.945   76.527   16.945   0.0000   0.0000   80.540   9.3515  ?   ?  0.000000 9.351493 
1 1 1   -1  -12   36 o   60.768   6.9801   43.343   9.5475   34.611   13.662   51.679   13.348   53.175   11.540   65.944   9.0696 -12.76929 14.67710 
1 1 1   -1  -12   37 o   89.994   6.3417   94.369   13.000   75.892   17.990  114.560   18.805   79.622   10.082   98.628   8.3971 -19.00592 13.12057 
1 1 1   -1  -12   38 f  192.943   7.0330  435.084   31.056  387.924   43.368  484.725   44.493  180.009   10.556  201.983   9.6369 -21.97391 14.29298 
1 1 1   -1  -12   39 o  146.842   9.5958  258.440   32.125   0.0000   0.0000  258.440   32.125  ?   ?   146.842   9.5958 0.000000 9.595769 
1 1 1   -1  -12   40 o   45.456   8.6917   25.396   8.7271   24.214   10.662   27.797   15.191   43.778   10.713   46.308   13.490 -2.529758 17.22666 
1 1 1   -1  -12   41 o   93.100   6.5000  102.552   13.786   84.900   18.571  124.215   20.574   82.931   9.9681  101.137   8.9665 -18.20578 13.40751 
1 1 1   -1  -12   42 o   86.173   10.663   93.699   20.615   93.699   20.615   0.0000   0.0000   86.173   10.663  ?   ?  0.000000 10.66259 
1 1 1   -1  -12   43 o   88.378   7.2677   94.400   14.594  110.470   21.773   81.288   19.667   93.284   10.356   79.327   11.120 13.95703 15.19493 
1 1 1   -1  -12   44 o   47.571   12.420   31.044   13.688   0.0000   0.0000   31.044   13.688  ?   ?    47.571   12.420 0.000000 12.41991 
1 1 1   -1  -12   45 o   20.491   9.5491  -7.3543   10.960  -7.3543   10.960   0.0000   0.0000   20.491   9.5491  ?   ?  0.000000 9.549120 
1 1 1   -1  -12   46 o   83.894   7.2555   87.001   13.817   86.203   20.117   87.713   19.010   79.588   11.347   81.229   10.451 -1.641136 15.42644 
1 1 1   -1  -12   47 o   24.020   9.8364   4.5303   8.6238   16.896   12.446  -6.8904   11.961   34.881   12.394   21.382   9.9679 13.49861 15.90538 
1 1 1   -1  -11    1 o  510.074   12.457  2988.72  145.660  2954.44  206.336  3022.77  205.655  506.256   17.807  512.127   17.543 -5.870972 24.99667 
1 1 1   -1  -11    2 o  322.167   8.7938  1191.90   64.886  1228.00   92.019  1156.19   91.509  326.726   12.307  316.987   12.618 9.739563 17.62639 
1 1 1   -1  -11    3 o  731.188   24.355  6188.26  407.664   0.0000   0.0000  6188.26  407.664  ?   ?   731.188   24.355 0.000000 24.35457 
1 1 1   -1  -11    4 o  440.430   15.688  2234.50  158.141   0.0000   0.0000  2234.50  158.141  ?   ?   440.430   15.688 0.000000 15.68777 
1 1 1   -1  -11    5 o  288.552   8.2069  956.149   54.233  951.849   76.778  960.430   76.616  287.629   11.668  288.931   11.591 -1.302887 16.44662 
1 1 1   -1  -11    6 o  132.337   5.9415  201.254   17.979  204.934   25.473  197.601   25.380  133.377   8.3733  130.949   8.5004 2.427719 11.93187 
1 1 1   -1  -11    7 o  439.336   11.052  2217.96  111.222  2337.53  157.366  2098.62  157.217  450.525   15.259  426.738   16.100 23.78723 22.18179 
1 1 1   -1  -11    8 o   71.469   5.6526   58.940   9.1858   59.896   12.998   57.986   12.983   71.808   8.0335   70.623   8.1700 1.185135 11.45796 
1 1 1   -1  -11    9 o  139.778   6.0284  224.470   19.272  238.736   27.214  210.121   27.294  144.018   8.2778  135.036   8.8660 8.982864 12.12961 
1 1 1   -1  -11   10 o  273.803   7.9727  860.633   49.990  788.079   70.618  933.509   70.774  261.746   11.799  284.990   10.853 -23.24481 16.03140 
1 1 1   -1  -11   11 o  981.447   32.101 11158.72  721.266 11158.72  721.266   0.0000   0.0000  981.447   32.101  ?   ?  0.000000 32.10067 
1 1 1   -1  -11   12 o  1047.58   34.153 12711.35  819.086 12711.35  819.086   0.0000   0.0000  1047.58   34.153  ?   ?  0.000000 34.15258 
1 1 1   -1  -11   13 o  200.527   6.8406  461.606   31.400  423.116   44.231  500.709   44.583  191.792   10.096  208.729   9.3409 -16.93732 13.75406 
1 1 1   -1  -11   14 o  319.707   8.7857  1173.14   64.330  1177.78   90.868  1168.47   91.085  320.129   12.405  318.854   12.485 1.275604 17.60038 
1 1 1   -1  -11   15 o  195.719   6.7904  439.756   30.421  386.851   42.793  493.805   43.253  183.353   10.221  207.292   9.1244 -23.93901 13.70149 
1 1 1   -1  -11   16 o  773.097   18.001  6869.61  319.028  6895.47  451.091  6843.74  451.256  773.071   25.488  770.142   25.595 2.929321 36.12146 
1 1 1   -1  -11   17 o  102.437   8.4258  121.171   19.612   0.0000   0.0000  121.171   19.612  ?   ?   102.437   8.4258 0.000000 8.425789 
1 1 1   -1  -11   18 o  503.085   12.335  2905.84  142.257  2998.53  201.130  2813.06  201.234  510.357   17.216  494.229   17.790 16.12759 24.75633 
1 1 1   -1  -11   19 o  239.025   7.4591  655.979   40.822  719.292   57.715  592.591   57.749  250.139   10.086  226.922   11.135 23.21747 15.02360 
1 1 1   -1  -11   20 o  492.012   12.113  2781.24  136.621  2705.86  193.049  2856.87  193.373  484.387   17.413  497.812   16.969 -13.42523 24.31433 
1 1 1   -1  -11   21 o  623.129   21.133  4496.46  301.440  4496.46  301.440   0.0000   0.0000  623.129   21.133  ?   ?  0.000000 21.13261 
1 1 1   -1  -11   22 o  486.935   12.032  2727.98  134.309  2694.72  189.822  2761.32  190.060  482.721   17.181  488.704   16.991 -5.983398 24.16320 
1 1 1   -1  -11   23 o  427.271   15.446  2111.24  151.044   0.0000   0.0000  2111.24  151.044  ?   ?   427.271   15.446 0.000000 15.44601 
1 1 1   -1  -11   24 o  118.088   8.6601  161.156   23.281  161.156   23.281   0.0000   0.0000  118.088   8.6601  ?   ?  0.000000 8.660084 
1 1 1   -1  -11   25 o  125.563   8.6809  182.193   24.834  182.193   24.834   0.0000   0.0000  125.563   8.6809  ?   ?  0.000000 8.680935 
1 1 1   -1  -11   26 o  218.301   7.1457  548.295   35.712  539.470   50.407  557.188   50.602  216.113   10.203  219.661   10.076 -3.548447 14.33968 
1 1 1   -1  -11   27 o  256.165   7.7399  755.562   45.400  729.742   64.048  781.638   64.363  251.134   11.153  259.997   10.822 -8.862869 15.54053 
1 1 1   -1  -11   28 o  349.477   9.3916  1409.74   75.173  1436.97  106.198  1382.38  106.425  351.654   13.197  344.795   13.490 6.859039 18.87185 
1 1 1   -1  -11   29 o  204.900   9.9551  486.257   46.621   0.0000   0.0000  486.257   46.621  ?   ?   204.900   9.9551 0.000000 9.955125 
1 1 1   -1  -11   30 o   39.406   8.4506   18.597   7.4048   13.500   10.746   23.204   10.218   34.927   11.545   43.908   10.325 -8.981422 15.48892 
1 1 1   -1  -11   31 o  102.097   6.1366  120.373   14.297  106.131   20.231  134.579   20.206   95.345   9.3769  107.669   8.2492 -12.32402 12.48903 
1 1 1   -1  -11   32 o  143.053   6.3443  236.093   20.754  236.938   29.355  235.249   29.345  142.841   9.0106  142.323   9.0410 0.5183868 12.76439 
1 1 1   -1  -11   33 o  335.300   9.2003  1303.73   70.652  1338.67   99.771  1268.58  100.063  337.891   12.904  328.679   13.308 9.211731 18.53672 
1 1 1   -1  -11   34 o  201.054   6.9982  467.245   32.206  448.875   45.495  485.699   45.598  196.151   10.152  204.188   9.7697 -8.037048 14.08934 
1 1 1   -1  -11   35 o   29.728   10.988   8.2030   9.9101   8.2030   9.9101   0.0000   0.0000   29.728   10.988  ?   ?  0.000000 10.98842 
1 1 1   -1  -11   36 o   69.773   9.6278   57.910   14.990   57.910   14.990   0.0000   0.0000   69.773   9.6278  ?   ?  0.000000 9.627793 
1 1 1   -1  -11   37 o   78.349   6.4797   71.634   11.534   78.754   15.855   63.628   16.811   81.649   8.5995   72.786   10.368 8.862778 13.47032 
1 1 1   -1  -11   38 o   82.395   6.2655   79.315   11.746   77.944   16.414   80.754   16.816   80.873   9.0059   82.315   9.0613 -1.441788 12.77547 
1 1 1   -1  -11   39 f   62.083   7.2794   45.747   10.164   34.516   13.243   61.844   15.854   52.554   11.326   71.363   9.9622 -18.80904 15.08403 
1 1 1   -1  -11   40 o   94.230   9.8292  107.834   20.921   0.0000   0.0000  107.834   20.921  ?   ?    94.230   9.8292 0.000000 9.829185 
1 1 1   -1  -11   41 o  125.368   6.5474  185.397   18.752  173.996   25.461  198.912   27.721  119.701   9.3529  127.895   9.5233 -8.194046 13.34803 
1 1 1   -1  -11   42 o   63.824   7.0637   48.945   10.162   40.683   13.367   60.257   15.642   56.472   10.717   69.335   10.141 -12.86225 14.75496 
1 1 1   -1  -11   43 f   41.365   12.505   22.879   12.861   0.0000   0.0000   22.879   12.861  ?   ?    41.365   12.505 0.000000 12.50523 
1 1 1   -1  -11   44 o   68.831   7.5988   57.925   11.791   27.485   17.101   85.508   16.279   44.164   14.563   83.022   8.6814 -38.85721 16.95399 
1 1 1   -1  -11   45 o   91.022   7.1508  100.896   14.801   81.728   22.067  116.570   19.956   77.013   12.959   96.116   9.1677 -19.10316 15.87399 
1 1 1   -1  -11   46 o   48.041   14.489   35.193   17.281   35.193   17.281   0.0000   0.0000   48.041   14.489  ?   ?  0.000000 14.48943 
1 1 1   -1  -11   47 o   48.942   10.691   32.757   11.658   24.885   16.894   39.912   16.108   40.516   14.436   51.756   13.454 -11.24005 19.73346 
1 1 1   -1  -10    1 o  107.889   5.6694  133.836   13.973  137.214   19.897  130.550   19.627  109.079   8.0128  106.375   8.1098 2.704529 11.40056 
1 1 1   -1  -10    2 o  801.067   18.614  7384.53  341.834  7284.34  483.653  7484.54  483.200  793.544   26.624  804.492   26.235 -10.94824 37.37848 
1 1 1   -1  -10    3 o  279.267   8.0424  895.375   51.434  869.850   72.880  920.702   72.599  275.015   11.586  282.983   11.213 -7.967529 16.12346 
1 1 1   -1  -10    4 f  728.107   17.054  6099.27  284.655  5761.84  402.682  6436.29  402.444  705.762   24.928  746.333   23.551 -40.57068 34.29396 
1 1 1   -1  -10    5 o  509.699   17.686  2994.55  206.339   0.0000   0.0000  2994.55  206.339  ?   ?   509.699   17.686 0.000000 17.68585 
1 1 1   -1  -10    6 o  492.632   12.110  2787.85  136.759  2733.90  193.455  2841.76  193.357  486.973   17.357  496.554   17.011 -9.581055 24.30312 
1 1 1   -1  -10    7 o  449.300   11.252  2319.97  115.809  2383.28  163.817  2256.71  163.739  454.828   15.735  442.508   16.168 12.32007 22.56112 
1 1 1   -1  -10    8 o  869.992   20.147  8730.40  401.818  8916.95  568.264  8543.86  568.250  876.114   28.331  857.316   28.955 18.79755 40.50969 
1 1 1   -1  -10    9 o  189.036   6.6400  410.367   28.730  397.469   40.569  423.343   40.692  185.848   9.5543  191.837   9.2804 -5.989685 13.31953 
1 1 1   -1  -10   10 o  714.674   16.768  5875.81  274.712  6307.73  388.487  5443.83  388.515  738.952   22.961  686.000   24.746 52.95251 33.75713 
1 1 1   -1  -10   11 o  560.530   13.498  3608.45  173.453  3294.89  245.184  3922.60  245.416  534.620   20.041  583.647   18.365 -49.02740 27.18304 
1 1 1   -1  -10   12 o  505.478   17.555  2940.34  203.112  2940.34  203.112   0.0000   0.0000  505.478   17.555  ?   ?  0.000000 17.55472 
1 1 1   -1  -10   13 o  1448.37   47.067 24486.12  1560.70 24486.12  1560.70   0.0000   0.0000  1448.37   47.067  ?   ?  0.000000 47.06715 
1 1 1   -1  -10   14 o  193.250   6.7434  428.726   29.829  401.298   41.991  456.666   42.380  186.786   9.8411  199.322   9.3005 -12.53625 13.54058 
1 1 1   -1  -10   15 o  346.763   9.2801  1380.14   73.704  1430.82  104.153  1329.30  104.314  352.858   12.897  340.056   13.407 12.80264 18.60382 
1 1 1   -1  -10   16 o  956.385   21.983 10524.69  481.967 10810.29  681.510 10238.94  681.698  967.009   30.782  940.852   31.651 26.15710 44.15116 
1 1 1   -1  -10   17 o   41.805   9.9672   20.859   9.4170   0.0000   0.0000   20.859   9.4170  ?   ?    41.805   9.9672 0.000000 9.967161 
1 1 1   -1  -10   18 o  793.134   26.237  7267.84  476.386   0.0000   0.0000  7267.84  476.386  ?   ?   793.134   26.237 0.000000 26.23684 
1 1 1   -1  -10   19 o  431.059   15.478  2138.58  152.704   0.0000   0.0000  2138.58  152.704  ?   ?   431.059   15.478 0.000000 15.47819 
1 1 1   -1  -10   20 o  346.034   13.152  1377.85  104.141  1377.85  104.141   0.0000   0.0000  346.034   13.152  ?   ?  0.000000 13.15204 
1 1 1   -1  -10   21 o   50.167   7.3859   29.494   8.2402   33.347   11.836   25.869   11.479   53.011   10.108   46.527   10.947 6.484253 14.89962 
1 1 1   -1  -10   22 o  434.470   15.620  2178.83  155.319   0.0000   0.0000  2178.83  155.319  ?   ?   434.470   15.620 0.000000 15.61975 
1 1 1   -1  -10   23 o  399.210   10.314  1833.64   94.312  1939.76  133.260  1727.15  133.495  409.921   14.202  386.597   15.092 23.32431 20.72360 
1 1 1   -1  -10   24 o  537.185   13.086  3327.99  161.144  3410.90  227.763  3244.89  228.022  541.935   18.360  528.378   18.855 13.55701 26.31715 
1 1 1   -1  -10   25 o  719.993   24.422  6099.75  402.519  6099.75  402.519   0.0000   0.0000  719.993   24.422  ?   ?  0.000000 24.42238 
1 1 1   -1  -10   26 o  189.986   9.5661  416.662   41.529  416.662   41.529   0.0000   0.0000  189.986   9.5661  ?   ?  0.000000 9.566060 
1 1 1   -1  -10   27 f  405.177   10.451  1894.76   96.995  1875.64  136.992  1913.98  137.351  401.703   14.902  405.836   14.788 -4.132782 20.99414 
1 1 1   -1  -10   28 o   36.999   8.3256   16.387   6.8905   14.092   9.6972   18.728   9.7927   35.043   10.908   39.592   10.585 -4.549160 15.20009 
1 1 1   -1  -10   29 o  158.394   6.4185  288.961   23.258  294.274   32.833  283.609   32.951  159.477   9.0175  156.516   9.2244 2.960281 12.89980 
1 1 1   -1  -10   30 o  286.672   11.804  955.182   77.408   0.0000   0.0000  955.182   77.408  ?   ?   286.672   11.804 0.000000 11.80409 
1 1 1   -1  -10   31 o   65.394   9.4866   50.453   13.807   0.0000   0.0000   50.453   13.807  ?   ?    65.394   9.4866 0.000000 9.486593 
1 1 1   -1  -10   32 o  133.314   6.2670  205.027   19.099  216.932   27.043  193.180   26.978  136.746   8.6713  128.913   9.1891 7.832520 12.63450 
1 1 1   -1  -10   33 f  147.884   6.3869  252.396   21.602  240.899   30.483  263.993   30.616  143.919   9.2889  150.773   8.8974 -6.854431 12.86262 
1 1 1   -1  -10   34 o  190.039   6.8451  417.240   29.772  429.373   42.092  405.093   42.116  192.066   9.5903  186.453   9.8887 5.612946 13.77530 
1 1 1   -1  -10   35 f  141.198   6.3853  230.509   20.615  232.885   29.313  228.183   28.998  141.303   9.0974  139.865   9.0932 1.438110 12.86270 
1 1 1   -1  -10   36 o  163.064   6.5346  307.882   24.378  286.076   34.317  330.096   34.637  156.250   9.6272  168.099   9.0213 -11.84932 13.19343 
1 1 1   -1  -10   37 o  192.645   9.8386  436.933   43.306  436.933   43.306   0.0000   0.0000  192.645   9.8386  ?   ?  0.000000 9.838618 
1 1 1   -1  -10   38 o   90.811   6.2965   96.191   13.027   88.497   18.017  104.620   18.857   86.213   9.2613   93.953   8.8598 -7.740555 12.81668 
1 1 1   -1  -10   39 o   87.429   6.1615   89.371   12.270   84.012   17.165   94.970   17.546   83.795   9.0806   89.301   8.6803 -5.505844 12.56209 
1 1 1   -1  -10   40 f   67.654   7.1327   54.321   10.896   38.809   14.586   73.909   16.390   55.394   11.845   78.163   9.3313 -22.76889 15.07878 
1 1 1   -1  -10   42 o   25.019   8.9070   6.7590   6.4300   3.5074   7.9388   12.960   10.963   23.464   9.5013   33.211   11.648 -9.747101 15.03148 
1 1 1   -1  -10   43 o   75.259   6.6511   67.793   11.357   72.082   15.195   62.364   17.095   76.428   8.8348   69.663   11.075 6.765160 14.16718 
1 1 1   -1  -10   44 o   41.280   13.136   23.129   13.988   0.0000   0.0000   23.129   13.988  ?   ?    41.280   13.136 0.000000 13.13606 
1 1 1   -1  -10   45 o   36.380   10.702   17.513   9.5194   33.449   13.315   0.8483   13.615   49.580   11.872   26.635   11.671 22.94457 16.64762 
1 1 1   -1  -10   46 o   27.378   10.497   8.0439   9.2288   14.377   12.855   1.3071   13.258   33.616   12.498   26.207   11.499 7.408968 16.98326 
1 1 1   -1  -10   47 o   44.974   12.409   29.149   13.210   29.149   13.210   0.0000   0.0000   44.974   12.409  ?   ?  0.000000 12.40889 
1 1 1   -1   -9    1 o  169.217   9.0334  329.396   34.915  329.396   34.915   0.0000   0.0000  169.217   9.0334  ?   ?  0.000000 9.033379 
1 1 1   -1   -9    2 o  911.854   21.031  9570.55  439.619  8959.65  621.911 10180.69  621.519  879.622   30.889  938.291   28.929 -58.66821 42.32075 
1 1 1   -1   -9    3 o  825.558   19.127  7840.33  361.993  8006.46  512.097  7674.40  511.774  832.374   26.872  814.771   27.439 17.60260 38.40573 
1 1 1   -1   -9    4 o  792.041   18.410  7216.33  334.264  7286.74  472.837  7145.99  472.604  794.070   26.010  786.295   26.256 7.775208 36.95778 
1 1 1   -1   -9    5 o  860.191   19.901  8519.98  392.437  8359.57  555.061  8680.30  554.919  849.551   28.541  865.883   27.993 -16.33209 39.97712 
1 1 1   -1   -9    6 o  665.637   22.340  5116.98  340.413   0.0000   0.0000  5116.98  340.413  ?   ?   665.637   22.340 0.000000 22.34015 
1 1 1   -1   -9    7 o  361.805   13.539  1506.55  112.094   0.0000   0.0000  1506.55  112.094  ?   ?   361.805   13.539 0.000000 13.53869 
1 1 1   -1   -9    8 o  1082.53   24.862 13561.36  616.984 12638.98  872.513 14483.89  872.582  1038.64   36.702  1113.51   34.224 -74.86804 50.18275 
1 1 1   -1   -9    9 o  176.088   6.4622  356.119   26.042  375.288   36.849  336.991   36.809  180.614   8.9274  171.089   9.4213 9.525375 12.97919 
1 1 1   -1   -9   10 o  661.119   15.619  5027.48  236.723  4552.14  334.682  5503.36  334.870  627.320   23.313  690.369   21.184 -63.04877 31.50029 
1 1 1   -1   -9   11 o  283.524   8.1376  922.920   52.837  929.193   74.663  916.626   74.783  284.257   11.481  282.317   11.580 1.939911 16.30655 
1 1 1   -1   -9   12 o  319.464   8.7751  1171.60   64.204  1158.83   90.709  1184.42   90.887  317.466   12.488  320.966   12.375 -3.500183 17.58139 
1 1 1   -1   -9   13 o  791.591   18.394  7203.03  333.786  7027.59  471.930  7378.64  472.160  780.267   26.422  799.671   25.790 -19.40369 36.92184 
1 1 1   -1   -9   14 o  338.394   12.913  1316.09   99.992  1316.09   99.992   0.0000   0.0000  338.394   12.913  ?   ?  0.000000 12.91338 
1 1 1   -1   -9   15 o  165.231   6.3868  313.495   24.147  310.685   33.937  316.377   34.364  164.339   9.0431  165.840   9.0735 -1.501144 12.81034 
1 1 1   -1   -9   16 o  396.406   10.221  1803.77   92.806  1794.24  131.090  1813.35  131.407  395.065   14.499  397.169   14.457 -2.104431 20.47480 
1 1 1   -1   -9   17 o  807.755   18.754  7500.57  347.266  7772.06  490.978  7228.80  491.238  820.711   26.129  791.274   27.121 29.43726 37.66027 
1 1 1   -1   -9   18 o  126.632   6.1363  184.299   17.761  199.796   25.001  168.513   25.235  131.721   8.3221  120.856   9.1768 10.86557 12.38836 
1 1 1   -1   -9   20 o  1377.13   45.226 22339.73  1425.85   0.0000   0.0000 22339.73  1425.85  ?   ?   1377.13   45.226 0.000000 45.22615 
1 1 1   -1   -9   21 o  443.922   15.861  2271.02  161.156   0.0000   0.0000  2271.02  161.156  ?   ?   443.922   15.861 0.000000 15.86128 
1 1 1   -1   -9   22 o  483.550   11.963  2688.30  132.614  2827.22  187.404  2548.97  187.686  494.927   16.541  469.725   17.460 25.20175 24.05082 
1 1 1   -1   -9   23 o  506.897   12.442  2957.50  144.576  2988.17  204.296  2926.73  204.627  508.171   17.563  502.855   17.779 5.316498 24.99117 
1 1 1   -1   -9   24 o  405.214   10.430  1890.16   96.811  1995.95  136.801  1784.03  137.022  415.615   14.380  392.706   15.249 22.90909 20.96001 
1 1 1   -1   -9   25 o  333.294   9.0641  1278.42   69.191  1263.46   97.704  1293.47   97.998  330.653   12.915  334.587   12.800 -3.934052 18.18307 
1 1 1   -1   -9   26 o  218.640   10.122  551.760   50.596  551.760   50.596   0.0000   0.0000  218.640   10.122  ?   ?  0.000000 10.12196 
1 1 1   -1   -9   27 o  145.743   8.8648  245.404   29.478  245.404   29.478   0.0000   0.0000  145.743   8.8648  ?   ?  0.000000 8.864810 
1 1 1   -1   -9   28 o  459.614   11.555  2443.28  121.655  2527.01  171.893  2359.24  172.200  465.457   16.134  449.422   16.743 16.03458 23.25160 
1 1 1   -1   -9   29 o  330.541   9.0463  1260.84   68.484  1254.63   96.694  1267.09   97.008  328.596   12.861  330.234   12.839 -1.637939 18.17239 
1 1 1   -1   -9   30 o  400.065   10.389  1852.60   95.196  1859.09  134.483  1846.07  134.772  398.811   14.735  397.364   14.821 1.446381 20.89921 
1 1 1   -1   -9   31 o  241.876   10.750  679.258   59.457   0.0000   0.0000  679.258   59.457  ?   ?   241.876   10.750 0.000000 10.74972 
1 1 1   -1   -9   32 o  194.399   9.7875  438.590   43.478   0.0000   0.0000  438.590   43.478  ?   ?   194.399   9.7875 0.000000 9.787488 
1 1 1   -1   -9   33 o   74.008   6.4299   63.554   10.801   65.235   15.363   61.912   15.187   74.525   9.1868   72.542   9.3497 1.983017 13.10779 
1 1 1   -1   -9   34 o  133.357   6.2737  205.387   19.126  219.021   27.137  191.931   26.960  137.264   8.6682  128.338   9.2252 8.926620 12.65868 
1 1 1   -1   -9   35 o   82.517   6.2897   78.972   11.808   79.347   16.601   78.588   16.800   82.226   8.9515   81.793   9.1142 0.4334641 12.77490 
1 1 1   -1   -9   36 o  182.842   6.7565  387.038   28.271  367.016   39.844  407.340   40.121  177.051   9.8556  186.723   9.4031 -9.672638 13.62169 
1 1 1   -1   -9   37 o   87.452   6.2565   88.925   12.460   68.386   17.726  108.988   17.519   75.580   10.515   96.457   7.9944 -20.87756 13.20886 
1 1 1   -1   -9   38 o  192.859   9.8667  440.182   43.478  440.182   43.478   0.0000   0.0000  192.859   9.8667  ?   ?  0.000000 9.866710 
1 1 1   -1   -9   39 o   77.511   6.2509   70.323   11.013   77.614   15.503   62.896   15.648   80.773   8.4997   72.218   9.6963 8.554947 12.89433 
1 1 1   -1   -9   40 o  124.051   8.9380  183.851   25.247  183.851   25.247   0.0000   0.0000  124.051   8.9380  ?   ?  0.000000 8.938011 
1 1 1   -1   -9   41 o   23.647   8.9908   4.9896   6.7335   2.2449   7.8792   12.423   12.967   22.602   9.3440   34.085   12.575 -11.48255 15.66616 
1 1 1   -1   -9   42 o   30.892   12.141   8.4995   12.582   0.0000   0.0000   8.4995   12.582  ?   ?    30.892   12.141 0.000000 12.14075 
1 1 1   -1   -9   43 o   23.709   8.8843   5.4913   6.5209   3.1651   7.6824   11.487   12.334   22.833   9.3092   32.490   12.209 -9.657349 15.35359 
1 1 1   -1   -9   44 o  111.400   6.5733  148.297   16.712  128.660   22.666  171.691   24.739  101.168   9.8996  117.605   9.2506 -16.43704 13.54900 
1 1 1   -1   -9   45 o   64.757   8.1776   51.988   11.869   47.364   16.577   56.854   17.004   58.830   12.666   65.293   11.794 -6.462326 17.30688 
1 1 1   -1   -9   46 o   14.917   7.2354 -11.6431   7.7137 -25.0355   10.915   1.7187   10.903   15.514   7.7263   24.548   10.602 -9.033957 13.11891 
1 1 1   -1   -9   47 o   21.723   9.1981   2.0082   7.9160   3.5570   10.113  -0.4417   12.719   24.760   10.436   24.845   11.064 -0.8487320E-01 15.20916 
1 1 1   -1   -8    1 o  555.485   19.019  3551.31  241.840  3551.31  241.840   0.0000   0.0000  555.485   19.019  ?   ?  0.000000 19.01946 
1 1 1   -1   -8    2 o  780.274   25.800  7024.48  460.863  7024.48  460.863   0.0000   0.0000  780.274   25.800  ?   ?  0.000000 25.80021 
1 1 1   -1   -8    3 o  1011.80   23.202 11788.48  538.170 11472.55  761.245 12104.15  760.931  995.155   33.416  1022.50   32.504 -27.34399 46.61666 
1 1 1   -1   -8    4 o  384.573   9.9727  1697.89   87.847  1700.27  124.335  1695.51  124.133  384.540   14.128  384.001   14.125 0.5391846 19.97832 
1 1 1   -1   -8    5 o  180.950   6.5054  375.946   26.942  402.205   38.135  349.780   38.068  187.037   8.9197  174.349   9.5611 12.68858 13.07575 
1 1 1   -1   -8    6 o  528.215   12.829  3203.82  155.345  3284.56  219.737  3123.15  219.646  534.070   17.973  520.704   18.430 13.36578 25.74276 
1 1 1   -1   -8    7 o  271.635   11.222  848.513   69.733   0.0000   0.0000  848.513   69.733  ?   ?   271.635   11.222 0.000000 11.22248 
1 1 1   -1   -8    8 o  169.212   9.0428  329.519   34.950   0.0000   0.0000  329.519   34.950  ?   ?   169.212   9.0428 0.000000 9.042752 
1 1 1   -1   -8    9 o  591.434   14.154  4021.92  191.908  3777.80  271.341  4266.25  271.455  571.818   20.734  607.979   19.502 -36.16040 28.46413 
1 1 1   -1   -8   10 o  829.964   19.278  7940.43  366.794  8484.55  518.682  7396.12  518.768  855.396   26.482  797.895   28.407 57.50140 38.83636 
1 1 1   -1   -8   11 o  885.176   20.479  9032.75  415.565  9706.02  587.637  8359.22  587.758  914.867   28.052  848.145   30.278 66.72235 41.27562 
1 1 1   -1   -8   12 o  403.392   10.355  1868.70   95.677  1916.93  135.231  1820.37  135.383  408.206   14.474  397.737   14.874 10.46860 20.75422 
1 1 1   -1   -8   13 o  1254.72   28.620 18182.27  823.225 18833.88  1164.10 17530.41  1164.33  1271.85   39.976  1226.28   41.478 45.57446 57.60602 
1 1 1   -1   -8   14 o  826.341   19.136  7849.28  362.493  7500.59  512.471  8198.43  512.814  806.037   27.776  842.993   26.569 -36.95599 38.43713 
1 1 1   -1   -8   15 o  459.234   16.219  2424.90  170.478  2424.90  170.478   0.0000   0.0000  459.234   16.219  ?   ?  0.000000 16.21873 
1 1 1   -1   -8   16 o  216.062   9.9771  536.617   49.284  536.617   49.284   0.0000   0.0000  216.062   9.9771  ?   ?  0.000000 9.977098 
1 1 1   -1   -8   17 o  572.847   13.752  3767.00  180.596  3644.46  255.207  3889.92  255.596  562.656   19.817  581.393   19.204 -18.73694 27.59485 
1 1 1   -1   -8   18 o  808.092   26.659  7539.75  493.192  7539.75  493.192   0.0000   0.0000  808.092   26.659  ?   ?  0.000000 26.65944 
1 1 1   -1   -8   19 o  406.670   10.431  1898.97   97.168  1977.83  137.288  1819.81  137.544  414.704   14.463  397.709   15.114 16.99539 20.91898 
1 1 1   -1   -8   20 o  319.730   12.502  1175.75   91.455   0.0000   0.0000  1175.75   91.455  ?   ?   319.730   12.502 0.000000 12.50152 
1 1 1   -1   -8   21 o  483.048   16.972  2689.42  187.648   0.0000   0.0000  2689.42  187.648  ?   ?   483.048   16.972 0.000000 16.97184 
1 1 1   -1   -8   22 o  595.058   14.254  4074.89  194.440  4065.09  274.795  4084.71  275.164  592.808   20.250  594.245   20.228 -1.436340 28.62284 
1 1 1   -1   -8   23 o  558.785   13.503  3595.39  172.977  3526.96  244.402  3664.07  244.851  551.788   19.351  562.525   19.015 -10.73657 27.12965 
1 1 1   -1   -8   24 o  381.291   9.9727  1672.73   87.095  1828.90  123.032  1515.85  123.311  398.089   13.501  362.105   14.887 35.98389 20.09700 
1 1 1   -1   -8   25 o  185.768   6.6886  396.740   28.438  364.157   40.054  429.860   40.383  177.642   9.8744  193.134   9.1468 -15.49196 13.45992 
1 1 1   -1   -8   26 o  275.330   8.0479  872.187   50.742  900.779   71.611  843.353   71.912  279.323   11.206  270.181   11.638 9.142090 16.15586 
1 1 1   -1   -8   27 o  107.347   8.6639  133.452   21.140  133.452   21.140   0.0000   0.0000  107.347   8.6639  ?   ?  0.000000 8.663920 
1 1 1   -1   -8   28 o  270.387   11.312  845.867   69.965  845.867   69.965   0.0000   0.0000  270.387   11.312  ?   ?  0.000000 11.31246 
1 1 1   -1   -8   29 o  135.870   6.2088  212.619   19.288  220.479   27.267  204.746   27.288  138.058   8.6590  132.970   9.0049 5.087570 12.49269 
1 1 1   -1   -8   30 o  112.652   6.0913  146.325   15.672  153.203   22.175  139.462   22.152  114.967   8.4734  109.597   8.8933 5.369911 12.28367 
1 1 1   -1   -8   31 o  150.501   6.3829  261.060   21.972  264.591   31.216  257.593   30.932  151.101   9.0532  149.075   9.0945 2.026260 12.83237 
1 1 1   -1   -8   32 o   35.321   10.831   14.489   9.6029   0.0000   0.0000   14.489   9.6029  ?   ?    35.321   10.831 0.000000 10.83140 
1 1 1   -1   -8   33 o  132.914   8.8858  205.192   26.919   0.0000   0.0000  205.192   26.919  ?   ?   132.914   8.8858 0.000000 8.885775 
1 1 1   -1   -8   34 o  214.727   7.1557  532.615   35.175  543.808   49.627  521.315   49.862  216.170   10.042  211.555   10.312 4.614502 14.39389 
1 1 1   -1   -8   35 o  406.089   10.590  1922.94   98.504  1904.47  139.157  1941.49  139.456  400.559   15.182  404.546   15.064 -3.986542 21.38697 
1 1 1   -1   -8   36 o   67.258   6.6732   52.771   10.154   67.918   14.645   38.751   14.090   76.012   8.5526   56.551   11.264 19.46079 14.14327 
1 1 1   -1   -8   37 o  151.570   9.2914  269.463   32.129   0.0000   0.0000  269.463   32.129  ?   ?   151.570   9.2914 0.000000 9.291364 
1 1 1   -1   -8   38 o   64.755   6.6879   49.189   9.7853   51.913   13.426   46.102   14.292   65.920   9.1292   61.658   10.486 4.261856 13.90331 
1 1 1   -1   -8   39 o   30.066   10.199   10.116   8.3801   10.116   8.3801   0.0000   0.0000   30.066   10.199  ?   ?  0.000000 10.19902 
1 1 1   -1   -8   40 o   68.253   6.3540   54.811   9.8276   53.089   13.844   56.561   13.954   66.175   9.3887   68.440   9.1205 -2.265694 13.08939 
1 1 1   -1   -8   41 o   52.330   10.021   34.036   11.584   0.0000   0.0000   34.036   11.584  ?   ?    52.330   10.021 0.000000 10.02092 
1 1 1   -1   -8   42 f   63.340   6.9258   47.933   9.8928   44.061   13.082   53.106   15.119   59.454   9.9498   65.122   10.483 -5.667980 14.45315 
1 1 1   -1   -8   43 o   48.620   12.019   31.183   13.320   0.0000   0.0000   31.183   13.320  ?   ?    48.620   12.019 0.000000 12.01948 
1 1 1   -1   -8   44 o   30.956   9.7372   11.969   7.7059   3.2231   9.3213   30.850   13.696   24.447   10.140   47.856   12.388 -23.40885 16.00906 
1 1 1   -1   -8   45 o   14.634   6.6456  -2.4848   4.8486  -0.4150   5.3327 -12.3584   11.647   16.918   7.3604   19.693   9.3773 -2.775219 11.92096 
1 1 1   -1   -8   46 o   81.954   7.2929   82.308   13.559   76.997   18.436   88.565   20.010   76.425   10.826   81.928   10.926 -5.502724 15.38098 
1 1 1   -1   -8   47 o   55.395   8.5629   39.160   10.524   44.965   13.915   31.402   16.086   57.712   10.917   45.785   14.015 11.92673 17.76507 
1 1 1   -1   -7    1 o  1089.92   24.882 13679.26  621.708 14223.29  879.502 13135.91  878.953  1108.46   34.654  1064.77   36.061 43.69189 50.01274 
1 1 1   -1   -7    2 o  501.709   17.446  2895.22  200.352  2895.22  200.352   0.0000   0.0000  501.709   17.446  ?   ?  0.000000 17.44632 
1 1 1   -1   -7    3 o  275.566   11.325  872.730   71.393  872.730   71.393   0.0000   0.0000  275.566   11.325  ?   ?  0.000000 11.32548 
1 1 1   -1   -7    4 o  508.131   12.408  2963.21  144.536  3044.59  204.538  2882.04  204.272  514.463   17.368  500.477   17.833 13.98654 24.89275 
1 1 1   -1   -7    5 o  280.032   8.0579  900.094   51.674  900.488   73.155  899.701   73.003  279.898   11.425  279.776   11.406 0.1212158 16.14411 
1 1 1   -1   -7    6 o  561.590   13.517  3621.26  174.024  3529.98  246.154  3712.48  246.059  553.620   19.425  567.834   18.929 -14.21478 27.12286 
1 1 1   -1   -7    7 o  721.319   16.892  5982.14  279.330  6138.46  395.065  5825.87  394.999  729.232   23.663  710.268   24.295 18.96478 33.91462 
1 1 1   -1   -7    8 o  425.916   15.298  2088.09  149.122   0.0000   0.0000  2088.09  149.122  ?   ?   425.916   15.298 0.000000 15.29764 
1 1 1   -1   -7    9 o  507.218   17.638  2965.87  204.781   0.0000   0.0000  2965.87  204.781  ?   ?   507.218   17.638 0.000000 17.63826 
1 1 1   -1   -7   10 o  893.691   20.673  9215.90  423.531  9344.65  598.901  9087.10  599.025  896.509   29.180  883.872   29.605 12.63702 41.56833 
1 1 1   -1   -7   11 f  250.297   7.5731  719.362   43.404  677.338   61.281  761.668   61.485  242.621   11.047  257.360   10.443 -14.73940 15.20175 
1 1 1   -1   -7   12 o  1317.03   30.111 20111.44  909.122 20822.31  1285.59 19400.34  1285.80  1332.22   42.148  1284.76   43.720 47.46130 60.72810 
1 1 1   -1   -7   13 o  701.012   16.460  5648.26  264.522  5578.36  373.953  5718.26  374.229  695.281   23.495  704.010   23.220 -8.728760 33.03295 
1 1 1   -1   -7   14 o  601.743   14.356  4157.49  198.042  4098.99  279.916  4216.13  280.231  596.618   20.496  605.129   20.229 -8.510803 28.79803 
1 1 1   -1   -7   15 o  940.117   21.598 10164.99  465.471  9567.44  658.065 10763.30  658.485  909.774   31.601  965.466   29.787 -55.69122 43.42670 
1 1 1   -1   -7   17 o  849.113   27.906  8321.80  542.470  8321.80  542.470   0.0000   0.0000  849.113   27.906  ?   ?  0.000000 27.90625 
1 1 1   -1   -7   18 o  172.505   6.4700  341.694   25.541  327.529   35.952  356.127   36.291  168.721   9.3314  175.975   9.0263 -7.253250 12.98261 
1 1 1   -1   -7   19 o  459.340   11.444  2421.48  120.506  2332.28  170.197  2511.15  170.645  450.195   16.519  467.222   15.955 -17.02689 22.96653 
1 1 1   -1   -7   20 o  465.201   16.446  2491.29  175.112   0.0000   0.0000  2491.29  175.112  ?   ?   465.201   16.446 0.000000 16.44596 
1 1 1   -1   -7   21 f  332.593   12.834  1272.73   97.672   0.0000   0.0000  1272.73   97.672  ?   ?   332.593   12.834 0.000000 12.83429 
1 1 1   -1   -7   22 o  819.617   27.223  7811.88  510.784   0.0000   0.0000  7811.88  510.784  ?   ?   819.617   27.223 0.000000 27.22264 
1 1 1   -1   -7   23 o  597.874   14.324  4117.01  196.324  4123.65  277.441  4110.35  277.848  596.572   20.316  595.588   20.380 0.9839478 28.77657 
1 1 1   -1   -7   24 o  381.919   9.9657  1677.94   87.178  1612.91  123.080  1743.42  123.498  373.705   14.394  388.652   13.883 -14.94684 19.99826 
1 1 1   -1   -7   25 o  335.629   9.1036  1296.00   69.979  1305.51   98.803  1286.43   99.130  336.244   12.841  333.747   12.981 2.497223 18.25968 
1 1 1   -1   -7   26 o  447.797   11.283  2312.49  115.733  2390.32  163.506  2234.34  163.836  453.980   15.735  438.705   16.319 15.27533 22.66908 
1 1 1   -1   -7   27 o  265.319   7.8857  810.099   47.910  837.825   67.651  782.202   67.859  269.328   10.980  260.139   11.407 9.188324 15.83268 
1 1 1   -1   -7   28 o  137.092   8.8000  217.262   27.510  217.262   27.510   0.0000   0.0000  137.092   8.8000  ?   ?  0.000000 8.800011 
1 1 1   -1   -7   29 o  235.879   10.538  643.828   56.839  643.828   56.839   0.0000   0.0000  235.879   10.538  ?   ?  0.000000 10.53791 
1 1 1   -1   -7   30 o  174.683   6.5892  351.457   26.339  359.236   37.205  343.639   37.294  176.202   9.2429  172.281   9.4794 3.920349 13.23977 
1 1 1   -1   -7   31 f  242.112   7.5492  675.947   41.849  663.132   59.032  688.894   59.335  239.055   10.800  243.705   10.646 -4.649887 15.16511 
1 1 1   -1   -7   32 o   55.656   6.9011   36.210   8.6165   40.714   12.377   31.974   12.002   58.603   9.5410   51.626   10.500 6.977501 14.18697 
1 1 1   -1   -7   33 o  191.634   9.7436  426.392   42.664   0.0000   0.0000  426.392   42.664  ?   ?   191.634   9.7436 0.000000 9.743573 
1 1 1   -1   -7   34 o   40.465   10.753   19.711   10.145   0.0000   0.0000   19.711   10.145  ?   ?    40.465   10.753 0.000000 10.75342 
1 1 1   -1   -7   35 o  315.990   8.8517  1158.21   64.057  1152.99   90.538  1163.44   90.644  313.365   12.629  314.810   12.585 -1.445221 17.82934 
1 1 1   -1   -7   36 o  245.129   7.6581  696.488   42.982  723.844   60.774  669.112   60.797  248.602   10.689  238.783   11.137 9.819214 15.43653 
1 1 1   -1   -7   37 o   81.181   6.2310   76.618   11.507   88.213   16.277   65.032   16.271   86.700   8.2905   73.937   9.8438 12.76307 12.86981 
1 1 1   -1   -7   38 o  102.786   6.1377  122.800   14.396  111.451   20.309  134.262   20.410   97.043   9.2405  106.865   8.3989 -9.821678 12.48707 
1 1 1   -1   -7   39 o   92.868   8.7490  102.342   18.407  102.342   18.407   0.0000   0.0000   92.868   8.7490  ?   ?  0.000000 8.748962 
1 1 1   -1   -7   40 o  137.811   9.0533  226.308   28.443  226.308   28.443   0.0000   0.0000  137.811   9.0533  ?   ?  0.000000 9.053343 
1 1 1   -1   -7   41 o   55.159   6.7564   36.196   8.3652   34.963   11.832   37.428   11.828   53.072   10.094   55.096   9.7202 -2.024395 14.01307 
1 1 1   -1   -7   42 o   48.736   7.1912   28.648   7.7932   31.898   10.706   24.984   11.367   50.599   9.5799   44.149   11.212 6.450191 14.74715 
1 1 1   -1   -7   43 o   42.154   8.2615   22.048   7.6979   28.237   9.5193   10.353   13.086   47.520   9.0691   32.254   12.465 15.26604 15.41496 
1 1 1   -1   -7   44 o   22.802   10.301  -3.9438   11.469   0.0000   0.0000  -3.9438   11.469  ?   ?    22.802   10.301 0.000000 10.30087 
1 1 1   -1   -7   45 o   76.128   7.3479   70.399   12.664   53.044   17.209   90.903   18.705   62.844   12.385   84.836   9.7978 -21.99147 15.79229 
1 1 1   -1   -7   46 o   40.588   10.021   21.767   9.2672   29.118   12.189   11.698   14.266   46.200   11.543   32.696   12.904 13.50324 17.31332 
1 1 1   -1   -7   47 o   73.407   7.3529   66.523   12.207   53.065   16.865   81.333   17.691   61.676   12.359   78.978   9.9949 -17.30239 15.89486 
1 1 1   -1   -6    1 o  679.252   15.970  5298.52  248.674  5482.04  351.951  5115.56  351.408  689.941   22.281  666.346   23.039 23.59576 32.05085 
1 1 1   -1   -6    2 o  1190.84   27.120 16343.65  740.360 17050.78  1047.26 15637.15  1046.80  1212.67   37.717  1160.66   39.399 52.01367 54.54262 
1 1 1   -1   -6    3 o  400.036   14.575  1839.63  133.442  1839.63  133.442   0.0000   0.0000  400.036   14.575  ?   ?  0.000000 14.57536 
1 1 1   -1   -6    4 o  1018.05   33.197 11990.17  773.736 11990.17  773.736   0.0000   0.0000  1018.05   33.197  ?   ?  0.000000 33.19743 
1 1 1   -1   -6    5 o  586.084   14.014  3943.33  188.283  4293.38  266.381  3593.84  266.164  610.849   19.046  558.603   20.821 52.24597 28.21832 
1 1 1   -1   -6    6 o  190.890   6.6524  418.338   29.067  368.308   41.110  468.353   41.103  178.895   10.065  201.876   8.9036 -22.98050 13.43772 
1 1 1   -1   -6    7 o  639.781   15.151  4702.04  222.212  5026.14  314.315  4378.19  314.195  660.502   20.784  616.174   22.280 44.32782 30.46926 
1 1 1   -1   -6    8 o  545.709   13.194  3420.05  165.055  3535.69  233.436  3304.44  233.409  554.050   18.404  535.512   19.043 18.53815 26.48341 
1 1 1   -1   -6    9 o  272.836   11.265  856.147   70.309   0.0000   0.0000  856.147   70.309  ?   ?   272.836   11.265 0.000000 11.26533 
1 1 1   -1   -6   10 o  215.189   9.9636  532.699   49.018   0.0000   0.0000  532.699   49.018  ?   ?   215.189   9.9636 0.000000 9.963566 
1 1 1   -1   -6   11 o  496.383   12.193  2830.59  138.743  2787.15  196.118  2874.12  196.306  491.680   17.427  499.343   17.174 -7.663086 24.46756 
1 1 1   -1   -6   12 o  457.465   11.408  2402.96  119.641  2418.84  169.092  2387.04  169.303  458.295   16.120  455.251   16.248 3.043976 22.88788 
1 1 1   -1   -6   13 o  927.604   21.384  9912.14  454.735 10248.32  642.959  9575.68  643.225  940.519   29.858  908.747   30.921 31.77173 42.98413 
1 1 1   -1   -6   14 o  659.767   15.578  5000.02  235.611  4916.34  333.034  5083.87  333.373  653.125   22.276  664.229   21.923 -11.10382 31.25445 
1 1 1   -1   -6   15 o  254.272   7.6495  742.075   44.539  734.748   62.833  749.475   63.143  252.840   10.866  255.369   10.810 -2.529465 15.32739 
1 1 1   -1   -6   16 o  1208.82   39.236 16947.69  1085.84 16947.69  1085.84   0.0000   0.0000  1208.82   39.236  ?   ?  0.000000 39.23566 
1 1 1   -1   -6   17 o  668.901   22.386  5153.08  342.792  5153.08  342.792   0.0000   0.0000  668.901   22.386  ?   ?  0.000000 22.38626 
1 1 1   -1   -6   18 o  347.733   13.157  1389.90  104.697  1389.90  104.697   0.0000   0.0000  347.733   13.157  ?   ?  0.000000 13.15745 
1 1 1   -1   -6   19 o  613.933   20.780  4342.16  292.034   0.0000   0.0000  4342.16  292.034  ?   ?   613.933   20.780 0.000000 20.77970 
1 1 1   -1   -6   20 o  974.587   22.397 10946.14  500.395 10589.67  707.431 11303.08  707.899  955.262   32.351  987.329   31.316 -32.06659 45.02509 
1 1 1   -1   -6   21 o  794.414   18.488  7266.46  336.692  7217.85  475.929  7315.16  476.379  789.501   26.333  794.858   26.179 -5.356567 37.13186 
1 1 1   -1   -6   22 o  512.697   17.841  3032.87  209.368   0.0000   0.0000  3032.87  209.368  ?   ?   512.697   17.841 0.000000 17.84075 
1 1 1   -1   -6   23 o  745.930   24.973  6473.28  426.439   0.0000   0.0000  6473.28  426.439  ?   ?   745.930   24.973 0.000000 24.97313 
1 1 1   -1   -6   24 o  334.970   9.0871  1290.05   69.716  1276.46   98.396  1303.75   98.791  332.681   12.926  336.237   12.840 -3.555664 18.21985 
1 1 1   -1   -6   25 o  278.910   8.1030  894.431   51.754  910.044   73.101  878.739   73.283  280.915   11.375  275.998   11.608 4.916901 16.25243 
1 1 1   -1   -6   26 o  304.546   8.5510  1067.15   59.640  1104.18   84.229  1029.93   84.460  309.242   11.904  298.560   12.367 10.68152 17.16490 
1 1 1   -1   -6   27 o  158.529   6.3857  289.099   23.159  314.892   32.744  263.278   32.761  165.221   8.6754  150.929   9.5170 14.29207 12.87771 
1 1 1   -1   -6   28 o  134.518   6.1569  208.279   18.936  204.305   26.778  212.254   26.781  132.929   8.8375  135.524   8.6655 -2.594681 12.37709 
1 1 1   -1   -6   29 o  385.086   14.336  1725.07  126.334  1725.07  126.334   0.0000   0.0000  385.086   14.336  ?   ?  0.000000 14.33582 
1 1 1   -1   -6   30 o  462.358   16.617  2505.07  175.844  2505.07  175.844   0.0000   0.0000  462.358   16.617  ?   ?  0.000000 16.61718 
1 1 1   -1   -6   31 o  128.859   6.1911  191.392   18.235  175.162   25.937  207.255   25.642  122.820   9.2805  133.801   8.4023 -10.98063 12.51907 
1 1 1   -1   -6   32 o  154.570   6.3724  275.384   22.532  293.560   31.785  257.026   31.945  159.217   8.7418  148.824   9.4115 10.39255 12.84505 
1 1 1   -1   -6   33 o  210.554   7.0800  511.445   34.125  511.753   48.137  511.135   48.384  209.940   10.031  209.797   10.090 0.1427002 14.22760 
1 1 1   -1   -6   34 o  169.445   9.3456  333.583   36.162   0.0000   0.0000  333.583   36.162  ?   ?   169.445   9.3456 0.000000 9.345610 
1 1 1   -1   -6   36 o   47.689   7.3940   26.912   7.8220   26.301   10.990   27.539   11.135   46.569   10.541   47.677   10.475 -1.107563 14.86042 
1 1 1   -1   -6   37 o  177.677   6.7159  365.802   27.306  373.178   38.717  358.502   38.516  178.507   9.4953  174.893   9.6439 3.613480 13.53384 
1 1 1   -1   -6   38 o   59.447   10.099   42.678   13.271   42.678   13.271   0.0000   0.0000   59.447   10.099  ?   ?  0.000000 10.09916 
1 1 1   -1   -6   39 o  160.493   9.3545  305.010   34.268   0.0000   0.0000  305.010   34.268  ?   ?   160.493   9.3545 0.000000 9.354542 
1 1 1   -1   -6   40 o  102.394   8.7915  124.898   20.437   0.0000   0.0000  124.898   20.437  ?   ?   102.394   8.7915 0.000000 8.791513 
1 1 1   -1   -6   41 o   33.156   10.378   13.306   8.7645   13.306   8.7645   0.0000   0.0000   33.156   10.378  ?   ?  0.000000 10.37819 
1 1 1   -1   -6   42 o   40.516   10.328   20.773   9.6204   20.773   9.6204   0.0000   0.0000   40.516   10.328  ?   ?  0.000000 10.32834 
1 1 1   -1   -6   43 f   50.477   8.0109   31.202   8.9605   33.296   10.872   26.768   15.823   51.532   9.5548   44.778   13.933 6.753235 16.89482 
1 1 1   -1   -6   44 o   81.656   6.6384   79.699   12.319   65.941   16.585   96.635   18.400   72.177   10.317   88.358   9.2196 -16.18079 13.83599 
1 1 1   -1   -6   45 o   62.318   11.254   50.756   15.486   0.0000   0.0000   50.756   15.486  ?   ?    62.318   11.254 0.000000 11.25391 
1 1 1   -1   -6   46 o   42.634   9.9624   23.881   9.5606   15.308   13.657   32.119   13.388   34.913   12.901   48.304   12.113 -13.39102 17.69637 
1 1 1   -1   -6   47 o   39.617   10.612   21.225   9.8314   26.808   13.469   14.858   14.383   43.362   12.723   34.425   13.128 8.936607 18.28137 
1 1 1   -1   -5    1 o  257.062   7.6769  758.443   45.189  751.687   64.065  765.133   63.751  255.737   10.953  258.028   10.802 -2.290817 15.38317 
1 1 1   -1   -5    2 o  905.148   20.833  9421.22  432.294  9951.48  611.549  8891.63  611.165  928.482   28.766  877.224   30.437 51.25787 41.87991 
1 1 1   -1   -5    3 o  237.822   7.3592  649.178   40.074  640.363   56.791  657.920   56.555  236.031   10.522  239.263   10.335 -3.231628 14.74897 
1 1 1   -1   -5    4 o  714.972   16.751  5871.58  274.560  5586.80  388.409  6155.99  388.164  696.187   24.374  731.022   23.192 -34.83484 33.64484 
1 1 1   -1   -5    5 o  328.709   12.665  1241.80   95.255  1241.80   95.255   0.0000   0.0000  328.709   12.665  ?   ?  0.000000 12.66460 
1 1 1   -1   -5    6 o  1369.17   31.121 21653.30  976.796 24042.85  1381.49 19264.44  1381.30  1437.66   41.962  1284.35   46.994 153.3140 63.00185 
1 1 1   -1   -5    7 o   53.662   5.5276   33.365   6.7027   27.761   9.4184   39.117   9.5407   48.448   8.8044   57.941   7.3478 -9.493473 11.46764 
1 1 1   -1   -5    8 o  823.133   19.087  7794.77  360.172  7599.08  509.362  7990.46  509.360  810.698   27.447  831.513   26.756 -20.81531 38.33047 
1 1 1   -1   -5    9 o  557.675   13.445  3572.54  171.880  3510.73  243.059  3634.37  243.092  551.871   19.242  561.570   18.910 -9.699219 26.97808 
1 1 1   -1   -5   10 o  479.508   16.837  2649.49  184.793   0.0000   0.0000  2649.49  184.793  ?   ?   479.508   16.837 0.000000 16.83701 
1 1 1   -1   -5   11 o  638.465   21.557  4710.93  315.062   0.0000   0.0000  4710.93  315.062  ?   ?   638.465   21.557 0.000000 21.55671 
1 1 1   -1   -5   12 f  974.445   22.445 10961.46  501.398 11210.22  708.974 10712.53  709.195  981.574   31.548  959.172   32.299 22.40204 45.14984 
1 1 1   -1   -5   13 o  586.121   14.043  3946.78  188.685  4005.58  266.705  3887.86  266.977  589.480   19.764  580.689   20.086 8.790771 28.17896 
1 1 1   -1   -5   14 o  757.831   17.677  6601.82  307.100  6653.62  434.130  6549.94  434.480  759.310   24.974  753.319   25.194 5.990662 35.47491 
1 1 1   -1   -5   15 o  834.330   27.452  8033.13  524.349  8033.13  524.349   0.0000   0.0000  834.330   27.452  ?   ?  0.000000 27.45203 
1 1 1   -1   -5   16 o  1006.99   23.085 11666.21  532.919 11913.35  753.469 11418.81  753.852  1015.28   32.414  993.779   33.136 21.50250 46.35415 
1 1 1   -1   -5   17 o  943.346   21.669 10234.56  468.604  9706.42  662.477 10763.44  662.935  916.427   31.581  965.476   29.989 -49.04999 43.55075 
1 1 1   -1   -5   19 o  180.094   9.2637  373.028   38.117  373.028   38.117   0.0000   0.0000  180.094   9.2637  ?   ?  0.000000 9.263660 
1 1 1   -1   -5   20 o  416.143   10.605  1988.57  101.087  1914.80  142.704  2062.88  143.213  407.943   15.286  423.496   14.774 -15.55325 21.25909 
1 1 1   -1   -5   21 o  621.178   14.779  4435.04  210.449  4387.77  297.390  4482.45  297.850  616.632   21.069  623.295   20.875 -6.663269 29.65878 
1 1 1   -1   -5   22 o  345.470   9.2741  1370.90   73.381  1381.70  103.581  1360.02  103.974  346.472   13.064  343.721   13.220 2.750763 18.58624 
1 1 1   -1   -5   23 o  202.397   9.8359  471.614   45.500   0.0000   0.0000  471.614   45.500  ?   ?   202.397   9.8359 0.000000 9.835914 
1 1 1   -1   -5   24 o  428.734   15.472  2123.27  151.812   0.0000   0.0000  2123.27  151.812  ?   ?   428.734   15.472 0.000000 15.47150 
1 1 1   -1   -5   25 o  378.048   9.9033  1644.67   85.753  1708.67  121.164  1580.45  121.382  384.636   13.763  369.783   14.346 14.85333 19.88069 
1 1 1   -1   -5   26 o  260.641   7.7980  781.262   46.541  773.247   65.734  789.319   65.904  258.858   11.103  261.552   11.016 -2.694672 15.64061 
1 1 1   -1   -5   27 o   39.608   7.7287   18.652   6.7656   17.000   9.7633   20.178   9.3839   37.926   10.743   41.049   10.053 -3.122963 14.71341 
1 1 1   -1   -5   28 f   52.178   6.7387   31.800   7.8726   26.025   11.325   37.200   10.952   46.579   10.814   56.188   8.7902 -9.608192 13.93590 
1 1 1   -1   -5   29 o  318.570   8.8191  1169.94   64.344  1136.71   90.903  1203.31   91.091  313.052   12.693  322.205   12.355 -9.152679 17.71327 
1 1 1   -1   -5   30 o  269.490   7.9770  837.097   49.227  831.819   69.596  842.381   69.638  267.875   11.359  269.590   11.293 -1.715668 16.01748 
1 1 1   -1   -5   31 o  257.318   11.046  768.122   65.007  768.122   65.007   0.0000   0.0000  257.318   11.046  ?   ?  0.000000 11.04590 
1 1 1   -1   -5   32 o  223.168   7.2617  574.285   37.101  518.378   52.260  631.095   52.680  211.234   10.828  233.379   9.8689 -22.14447 14.65087 
1 1 1   -1   -5   33 o   76.773   6.2847   68.285   10.964   77.321   15.134   58.305   15.906   81.442   8.2185   70.241   10.174 11.20100 13.07858 
1 1 1   -1   -5   34 o  119.054   6.2048  163.644   16.876  144.380   23.767  183.231   23.966  111.264   9.4061  125.640   8.3687 -14.37598 12.59005 
1 1 1   -1   -5   35 o  157.876   9.1701  289.884   33.046   0.0000   0.0000  289.884   33.046  ?   ?   157.876   9.1701 0.000000 9.170131 
1 1 1   -1   -5   36 o  230.210   10.584  619.928   55.706   0.0000   0.0000  619.928   55.706  ?   ?   230.210   10.584 0.000000 10.58376 
1 1 1   -1   -5   37 o   62.794   9.4717   46.994   13.211   46.994   13.211   0.0000   0.0000   62.794   9.4717  ?   ?  0.000000 9.471704 
1 1 1   -1   -5   38 o   30.007   8.4768   10.799   6.0870   10.989   8.5049   10.600   8.7156   31.146   10.270   30.879   10.401 0.2663002 14.61701 
1 1 1   -1   -5   39 o   66.910   9.6609   53.882   14.390   0.0000   0.0000   53.882   14.390  ?   ?    66.910   9.6609 0.000000 9.660878 
1 1 1   -1   -5   40 o   91.701   6.1950   98.326   12.947   77.440   18.060  120.407   18.569   80.002   10.070  100.847   8.1003 -20.84447 12.92335 
1 1 1   -1   -5   41 o  148.617   6.4621  258.858   21.963  282.126   31.042  235.534   31.080  153.710   8.8469  139.796   9.7592 13.91428 13.17235 
1 1 1   -1   -5   43 o  106.376   8.9497  137.864   21.623  137.864   21.623   0.0000   0.0000  106.376   8.9497  ?   ?  0.000000 8.949740 
1 1 1   -1   -5   44 o   96.469   6.9407  111.362   15.247  104.697   20.800  119.103   22.415   91.434   10.091   97.503   10.178 -6.068756 14.33222 
1 1 1   -1   -5   45 f   27.942   9.9662   8.8829   8.0539   11.439   10.434   5.1145   12.669   31.343   11.323   28.405   11.805 2.937449 16.35775 
1 1 1   -1   -5   46 o   35.312   12.221   16.231   12.048   0.0000   0.0000   16.231   12.048  ?   ?    35.312   12.221 0.000000 12.22147 
1 1 1   -1   -5   47 o   62.176   7.9183   48.246   11.031   33.655   15.499   63.221   15.702   48.154   13.500   69.606   10.138 -21.45205 16.88262 
1 1 1   -1   -4    1 o  462.088   11.513  2449.88  121.956  2025.57  172.566  2873.26  172.377  419.493   17.986  500.026   15.055 -80.53375 23.45552 
1 1 1   -1   -4    2 o  548.603   13.260  3454.23  166.764  3288.62  235.945  3619.53  235.737  534.558   19.285  560.944   18.357 -26.38599 26.62504 
1 1 1   -1   -4    3 o  655.183   15.487  4929.08  232.608  4463.99  329.023  5393.80  328.893  622.407   23.100  684.547   20.983 -62.13965 31.20699 
1 1 1   -1   -4    4 o  253.789   7.6244  739.256   44.308  756.795   62.729  721.792   62.593  256.623   10.686  250.593   10.922 6.030212 15.28029 
1 1 1   -1   -4    5 o  1272.50   28.975 18676.00  845.232 17445.38  1195.41 19906.34  1195.27  1224.74   42.642  1309.55   39.861 -84.81116 58.37160 
1 1 1   -1   -4    6 o  266.056   11.102  813.527   67.564  813.527   67.564   0.0000   0.0000  266.056   11.102  ?   ?  0.000000 11.10187 
1 1 1   -1   -4    7 o  976.993   22.425 10986.39  502.248 11694.73  710.345 10278.28  710.227  1005.68   30.848  942.169   32.933 63.50891 45.12429 
1 1 1   -1   -4    8 o  375.307   9.8048  1617.07   84.285  1633.06  119.219  1601.10  119.175  376.866   13.823  373.144   13.957 3.722107 19.64321 
1 1 1   -1   -4    9 o  610.301   14.542  4279.39  203.460  4412.38  287.725  4146.37  287.748  618.691   20.314  599.620   20.966 19.07111 29.19260 
1 1 1   -1   -4   10 o  458.468   11.425  2413.65  120.074  2436.19  169.781  2391.09  169.840  459.912   16.128  455.608   16.287 4.303864 22.92155 
1 1 1   -1   -4   11 o  978.371   32.202 11156.44  721.270   0.0000   0.0000 11156.44  721.270  ?   ?   978.371   32.202 0.000000 32.20234 
1 1 1   -1   -4   12 o  633.856   21.413  4641.13  310.699   0.0000   0.0000  4641.13  310.699  ?   ?   633.856   21.413 0.000000 21.41284 
1 1 1   -1   -4   13 o  696.849   16.385  5584.40  261.751  5646.05  370.063  5522.67  370.281  699.174   23.120  691.422   23.395 7.752441 32.89137 
1 1 1   -1   -4   14 o  330.478   8.9751  1253.74   67.933  1203.25   95.938  1304.51   96.205  323.481   12.964  336.875   12.479 -13.39465 17.99388 
1 1 1   -1   -4   15 o  558.152   13.453  3575.88  172.133  3589.14  243.263  3562.58  243.604  558.473   19.029  556.389   19.127 2.084167 26.98044 
1 1 1   -1   -4   16 o  175.510   6.4769  353.664   26.015  350.310   36.656  357.068   36.927  174.528   9.1943  176.209   9.1731 -1.681366 12.98768 
1 1 1   -1   -4   17 o  440.788   15.733  2233.74  158.724   0.0000   0.0000  2233.74  158.724  ?   ?   440.788   15.733 0.000000 15.73297 
1 1 1   -1   -4   18 o  1240.54   28.241 17746.89  803.125 17178.89  1135.55 18315.37  1136.03  1215.88   40.797  1256.03   39.503 -40.14648 56.78841 
1 1 1   -1   -4   19 o  614.702   20.766  4351.98  292.202  4351.98  292.202   0.0000   0.0000  614.702   20.766  ?   ?  0.000000 20.76555 
1 1 1   -1   -4   20 o  632.791   21.322  4615.85  308.868  4615.85  308.868   0.0000   0.0000  632.791   21.322  ?   ?  0.000000 21.32227 
1 1 1   -1   -4   21 o  370.702   9.7296  1578.04   82.612  1475.56  116.582  1681.39  117.082  358.071   14.231  382.353   13.378 -24.28146 19.53175 
1 1 1   -1   -4   22 o  261.308   7.7841  784.096   46.577  750.422   65.608  818.313   66.136  255.373   11.234  266.730   10.839 -11.35732 15.61042 
1 1 1   -1   -4   23 o   61.153   6.5675   43.397   9.0629   43.089   12.480   43.741   13.183   60.564   9.2841   60.958   9.7632 -0.3935318 13.47275 
1 1 1   -1   -4   24 o  138.508   8.7971  221.228   27.788   0.0000   0.0000  221.228   27.788  ?   ?   138.508   8.7971 0.000000 8.797065 
1 1 1   -1   -4   25 o  615.829   21.036  4414.49  296.544   0.0000   0.0000  4414.49  296.544  ?   ?   615.829   21.036 0.000000 21.03628 
1 1 1   -1   -4   26 o  725.730   17.134  6106.28  285.051  6043.12  403.026  6169.50  403.220  717.307   24.545  724.952   24.297 -7.645020 34.53699 
1 1 1   -1   -4   27 f   90.232   5.9740   93.885   12.288   98.116   17.489   89.761   17.268   91.993   8.3850   87.917   8.6810 4.075836 12.06931 
1 1 1   -1   -4   28 o  105.481   6.0380  128.194   14.540  164.849   20.520   91.242   20.604  119.510   7.5283   88.374   10.367 31.13656 12.81198 
1 1 1   -1   -4   29 o  208.948   7.0334  502.545   33.642  488.589   47.501  516.591   47.654  205.561   10.111  211.427   9.8590 -5.866745 14.12219 
1 1 1   -1   -4   30 o  143.133   6.2383  235.935   20.420  226.479   28.924  245.332   28.834  139.860   9.0701  145.648   8.6751 -5.787964 12.55082 
1 1 1   -1   -4   31 o  396.932   10.326  1823.06   93.881  1806.12  132.681  1840.05  132.854  393.169   14.747  396.911   14.626 -3.742004 20.76997 
1 1 1   -1   -4   32 f   69.613   8.9050   56.840   13.886   56.840   13.886   0.0000   0.0000   69.613   8.9050  ?   ?  0.000000 8.904983 
1 1 1   -1   -4   33 o  133.767   6.2295  206.354   19.050  196.989   26.735  216.015   27.153  130.253   9.0089  136.479   8.7244 -6.225418 12.54090 
1 1 1   -1   -4   34 o  246.158   10.897  705.471   61.339  705.471   61.339   0.0000   0.0000  246.158   10.897  ?   ?  0.000000 10.89681 
1 1 1   -1   -4   35 o   79.368   6.2773   73.027   11.328   76.881   16.253   69.387   15.798   81.002   8.8991   76.856   9.1458 4.146507 12.76086 
1 1 1   -1   -4   36 o  141.805   8.9699  234.381   29.010   0.0000   0.0000  234.381   29.010  ?   ?   141.805   8.9699 0.000000 8.969940 
1 1 1   -1   -4   37 o  192.306   9.8187  433.140   43.143   0.0000   0.0000  433.140   43.143  ?   ?   192.306   9.8187 0.000000 9.818707 
1 1 1   -1   -4   38 o  185.290   6.8273  398.762   28.951  391.280   40.873  406.294   41.012  182.271   9.8181  185.823   9.6606 -3.551941 13.77398 
1 1 1   -1   -4   39 o  125.747   6.2500  183.984   17.960  182.883   25.285  185.104   25.516  124.415   8.9245  125.161   8.9521 -0.7453079 12.64062 
1 1 1   -1   -4   40 o  231.052   7.5309  626.453   39.836  630.148   56.453  622.787   56.221  228.967   10.785  227.603   10.806 1.363892 15.26745 
1 1 1   -1   -4   41 o   35.908   7.7809   15.763   6.2196   15.102   8.7150   16.450   8.8790   35.016   10.223   36.420   10.220 -1.404427 14.45556 
1 1 1   -1   -4   42 o  140.413   6.6579  232.299   21.370  219.443   29.332  246.843   31.198  134.533   9.5733  142.703   9.5922 -8.169586 13.55210 
1 1 1   -1   -4   43 o   39.857   12.080   20.464   11.991   20.464   11.991   0.0000   0.0000   39.857   12.080  ?   ?  0.000000 12.08008 
1 1 1   -1   -4   44 o   57.708   11.319   43.136   14.439   43.136   14.439   0.0000   0.0000   57.708   11.319  ?   ?  0.000000 11.31939 
1 1 1   -1   -4   45 o  109.643   6.6245  143.618   16.573  163.554   23.626  124.303   23.254  115.083   9.0274   99.110   10.389 15.97318 13.76330 
1 1 1   -1   -4   46 o   70.463   7.5777   60.910   12.048   41.165   16.172   85.542   18.062   54.290   13.137   81.924   9.8126 -27.63351 16.39742 
1 1 1   -1   -4   47 o   68.712   11.022   62.752   16.775   0.0000   0.0000   62.752   16.775  ?   ?    68.712   11.022 0.000000 11.02190 
1 1 1   -1   -3    1 o  688.130   16.202  5438.16  255.594  4935.68  361.601  5939.87  361.327  654.357   24.147  718.258   21.970 -63.90100 32.64594 
1 1 1   -1   -3    2 o  449.481   11.260  2319.37  115.934  2665.72  164.017  1973.53  163.895  481.629   14.873  414.125   17.302 67.50311 22.81579 
1 1 1   -1   -3    3 o  261.919   7.7737  787.371   46.625  728.140   65.960  846.521   65.915  251.660   11.463  271.439   10.613 -19.77968 15.62199 
1 1 1   -1   -3    4 o  1153.85   26.327 15338.73  696.379 15071.69  984.858 15605.75  984.799  1140.10   37.734  1160.38   37.069 -20.27600 52.89531 
1 1 1   -1   -3    5 o  754.212   17.590  6535.03  304.130  6472.80  430.144  6597.25  430.065  749.317   25.076  756.536   24.831 -7.218689 35.29012 
1 1 1   -1   -3    6 o  541.750   13.110  3368.36  162.820  3396.77  230.318  3339.97  230.206  543.375   18.517  538.791   18.666 4.584229 26.29243 
1 1 1   -1   -3    7 o  816.191   26.906  7687.82  502.740  7687.82  502.740   0.0000   0.0000  816.191   26.906  ?   ?  0.000000 26.90585 
1 1 1   -1   -3    8 o  553.786   18.974  3530.62  240.529  3530.62  240.529   0.0000   0.0000  553.786   18.974  ?   ?  0.000000 18.97442 
1 1 1   -1   -3    9 f   51.138   5.5717   30.340   6.4262   28.776   9.0807   31.909   9.0954   49.415   8.3106   52.165   7.8487 -2.750149 11.43105 
1 1 1   -1   -3   10 o  534.500   12.972  3281.83  158.943  3308.14  224.766  3255.52  224.792  535.744   18.328  531.437   18.480 4.307129 26.02709 
1 1 1   -1   -3   11 o  313.536   8.6661  1128.91   62.229  1147.94   87.976  1109.85   88.034  315.885   12.172  310.570   12.390 5.314301 17.36828 
1 1 1   -1   -3   12 o  269.792   11.214  837.278   69.205   0.0000   0.0000  837.278   69.205  ?   ?   269.792   11.214 0.000000 11.21387 
1 1 1   -1   -3   13 o  411.046   14.907  1944.56  140.236   0.0000   0.0000  1944.56  140.236  ?   ?   411.046   14.907 0.000000 14.90700 
1 1 1   -1   -3   14 o  894.256   29.368  9253.47  601.228  9253.47  601.228   0.0000   0.0000  894.256   29.368  ?   ?  0.000000 29.36753 
1 1 1   -1   -3   15 o  287.283   8.2118  947.268   54.026  995.103   76.281  899.123   76.527  294.280   11.328  279.664   11.964 14.61624 16.47653 
1 1 1   -1   -3   16 o  253.462   10.852  738.312   62.907   0.0000   0.0000  738.312   62.907  ?   ?   253.462   10.852 0.000000 10.85155 
1 1 1   -1   -3   17 o  116.128   5.8713  155.008   15.580  160.102   21.922  149.810   22.146  117.876   8.1628  113.976   8.5380 3.900215 11.81227 
1 1 1   -1   -3   18 o  351.197   9.3636  1415.67   75.319  1440.40  106.334  1390.77  106.701  354.022   13.125  347.841   13.406 6.181580 18.76126 
1 1 1   -1   -3   19 o  1057.30   24.194 12876.24  586.402 12555.39  829.067 13197.45  829.528  1040.76   34.798  1067.35   33.945 -26.59326 48.61213 
1 1 1   -1   -3   20 o  215.764   9.9716  535.274   49.189  535.274   49.189   0.0000   0.0000  215.764   9.9716  ?   ?  0.000000 9.971625 
1 1 1   -1   -3   21 f  208.116   9.8364  498.131   46.796  498.131   46.796   0.0000   0.0000  208.116   9.8364  ?   ?  0.000000 9.836371 
1 1 1   -1   -3   22 o  634.365   15.063  4628.52  219.049  4486.96  309.569  4770.48  309.995  623.068   21.706  642.627   21.071 -19.55865 30.25149 
1 1 1   -1   -3   23 o  631.617   15.026  4593.51  217.570  4511.55  307.543  4675.63  307.839  624.113   21.528  635.485   21.160 -11.37201 30.18609 
1 1 1   -1   -3   24 o  469.149   11.672  2531.70  125.537  2519.50  177.422  2543.92  177.651  466.896   16.603  469.169   16.543 -2.273285 23.43780 
1 1 1   -1   -3   25 o  432.102   15.573  2159.44  154.009   0.0000   0.0000  2159.44  154.009  ?   ?   432.102   15.573 0.000000 15.57296 
1 1 1   -1   -3   26 o  544.276   18.899  3446.07  235.447   0.0000   0.0000  3446.07  235.447  ?   ?   544.276   18.899 0.000000 18.89876 
1 1 1   -1   -3   27 o  264.509   7.8630  804.908   47.626  816.566   67.320  793.227   67.388  265.943   11.066  262.078   11.243 3.865295 15.77524 
1 1 1   -1   -3   28 o  216.104   7.1136  537.284   35.193  561.457   49.786  513.143   49.755  220.544   9.8723  210.751   10.330 9.793747 14.28874 
1 1 1   -1   -3   29 o  224.504   7.2469  580.182   37.248  619.988   52.593  540.122   52.761  231.662   9.9262  216.060   10.685 15.60233 14.58444 
1 1 1   -1   -3   30 o  389.901   10.177  1756.57   90.883  1721.41  128.437  1791.83  128.618  384.352   14.603  392.264   14.327 -7.912872 20.45779 
1 1 1   -1   -3   31 o  214.891   7.1238  532.068   35.045  555.268   49.599  508.938   49.524  219.007   9.9047  209.558   10.341 9.449310 14.31903 
1 1 1   -1   -3   32 o  276.903   8.1249  884.869   51.520  830.544   72.899  939.078   72.821  267.210   11.931  284.410   11.191 -17.20016 16.35769 
1 1 1   -1   -3   33 o  166.685   9.2672  322.174   35.272  322.174   35.272   0.0000   0.0000  166.685   9.2672  ?   ?  0.000000 9.267232 
1 1 1   -1   -3   34 o  204.905   9.9825  487.862   46.750  487.862   46.750   0.0000   0.0000  204.905   9.9825  ?   ?  0.000000 9.982509 
1 1 1   -1   -3   35 o   32.307   8.3708   12.523   6.2493   11.633   8.8144   13.422   8.8615   32.149   10.446   33.947   10.404 -1.797783 14.74343 
1 1 1   -1   -3   36 o   57.078   10.106   39.023   12.739   39.023   12.739   0.0000   0.0000   57.078   10.106  ?   ?  0.000000 10.10595 
1 1 1   -1   -3   37 o  197.324   9.9548  456.119   44.886   0.0000   0.0000  456.119   44.886  ?   ?   197.324   9.9548 0.000000 9.954822 
1 1 1   -1   -3   38 o   79.954   8.8022   75.554   15.867   0.0000   0.0000   75.554   15.867  ?   ?    79.954   8.8022 0.000000 8.802183 
1 1 1   -1   -3   39 o   61.823   6.7330   44.946   9.3884   35.712   13.297   54.127   13.258   53.849   11.139   67.362   8.7952 -13.51344 14.19268 
1 1 1   -1   -3   40 o   41.824   7.9351   21.181   7.3298   24.173   10.411   18.240   10.321   44.143   10.451   38.474   11.094 5.668930 15.24123 
1 1 1   -1   -3   41 f  140.059   6.5655  229.945   21.022  211.460   29.305  249.542   30.173  132.567   9.7101  144.430   9.1602 -11.86250 13.34902 
1 1 1   -1   -3   42 o  100.212   6.6496  118.502   15.190  116.564   20.439  120.892   22.702   98.127   9.1932   99.411   10.102 -1.283691 13.65856 
1 1 1   -1   -3   43 o  146.099   6.8411  252.985   22.849  250.809   32.259  255.175   32.368  142.929   9.9067  144.228   9.8487 -1.298645 13.96920 
1 1 1   -1   -3   44 o   78.852   10.422   78.284   18.379   78.284   18.379   0.0000   0.0000   78.852   10.422  ?   ?  0.000000 10.42250 
1 1 1   -1   -3   45 o   21.160   9.2218  -0.4032   8.4017  -0.4032   8.4017   0.0000   0.0000   21.160   9.2218  ?   ?  0.000000 9.221763 
1 1 1   -1   -3   46 o   83.637   6.8396   84.537   12.999   69.338   18.307   99.993   18.461   72.529   11.385   89.261   9.1514 -16.73162 14.60716 
1 1 1   -1   -3   47 o   22.562   8.9381   4.2493   6.8685   15.135   9.1550  -9.7676   10.389   33.893   10.607   18.990   8.9881 14.90282 13.90268 
1 1 1   -1   -2    2 o  836.991   19.391  8052.17  372.070  7807.84  526.307  8296.26  526.067  822.505   27.953  848.043   27.095 -25.53790 38.92945 
1 1 1   -1   -2    3 o  371.342   9.7500  1582.78   82.928  1581.10  117.363  1584.45  117.193  370.884   13.828  371.281   13.793 -0.3968811 19.53079 
1 1 1   -1   -2    4 f  664.810   15.689  5075.18  239.106  5000.31  338.183  5150.02  338.112  658.891   22.422  668.740   22.085 -9.849304 31.47214 
1 1 1   -1   -2    5 o  468.917   11.636  2522.86  125.085  2435.99  176.886  2609.75  176.908  460.221   16.794  476.425   16.221 -16.20395 23.34893 
1 1 1   -1   -2    6 o  1283.62   29.212 19004.73  859.590 18229.00  1215.62 19780.50  1215.66  1252.15   42.410  1305.14   40.681 -52.98596 58.76690 
1 1 1   -1   -2    7 o  616.790   14.673  4367.84  207.471  4342.66  293.409  4393.01  293.407  614.137   20.871  617.707   20.749 -3.570251 29.43007 
1 1 1   -1   -2    8 f  758.618   25.143  6639.82  436.662  6639.82  436.662   0.0000   0.0000  758.618   25.143  ?   ?  0.000000 25.14335 
1 1 1   -1   -2    9 o  420.871   15.159  2037.72  146.014  2037.72  146.014   0.0000   0.0000  420.871   15.159  ?   ?  0.000000 15.15851 
1 1 1   -1   -2   10 o  505.095   12.367  2929.90  143.202  2839.61  202.499  3020.23  202.538  496.422   17.823  512.065   17.278 -15.64359 24.82338 
1 1 1   -1   -2   11 o  590.747   14.145  4011.80  191.554  4053.09  270.852  3970.48  270.944  592.593   19.966  586.471   20.183 6.121521 28.39013 
1 1 1   -1   -2   12 o  627.565   14.915  4528.88  214.583  4345.78  303.396  4712.14  303.537  613.289   21.613  638.842   20.754 -25.55396 29.96428 
1 1 1   -1   -2   14 o  742.023   24.661  6355.81  418.920   0.0000   0.0000  6355.81  418.920  ?   ?   742.023   24.661 0.000000 24.66145 
1 1 1   -1   -2   15 o  975.024   31.866 10994.96  711.303   0.0000   0.0000 10994.96  711.303  ?   ?   975.024   31.866 0.000000 31.86575 
1 1 1   -1   -2   16 o  1267.03   28.824 18505.97  837.232 18265.01  1183.82 18747.10  1184.23  1254.39   41.224  1271.05   40.694 -16.66614 57.92578 
1 1 1   -1   -2   17 o  349.726   9.3336  1403.76   74.764  1355.43  105.542  1452.44  105.923  343.405   13.432  355.527   13.018 -12.12244 18.70575 
1 1 1   -1   -2   18 f   85.722   5.7051   84.621   11.147   93.079   15.767   76.166   15.763   89.762   7.7375   81.038   8.6171 8.723259 11.58114 
1 1 1   -1   -2   19 o  899.283   20.738  9302.66  427.527  9382.67  604.430  9222.56  604.799  901.085   29.299  893.287   29.575 7.797852 41.63074 
1 1 1   -1   -2   20 f  491.605   12.096  2774.07  136.322  2671.41  192.600  2877.13  192.978  481.739   17.469  500.039   16.859 -18.30002 24.27710 
1 1 1   -1   -2   21 o  787.116   26.071  7165.78  469.775  7165.78  469.775   0.0000   0.0000  787.116   26.071  ?   ?  0.000000 26.07064 
1 1 1   -1   -2   22 o  455.928   16.171  2394.98  168.747  2394.98  168.747   0.0000   0.0000  455.928   16.171  ?   ?  0.000000 16.17067 
1 1 1   -1   -2   23 o  704.145   16.576  5714.28  267.572  5575.74  378.283  5852.99  378.524  693.150   23.842  710.398   23.274 -17.24774 33.31855 
1 1 1   -1   -2   24 o  520.104   12.710  3113.38  151.540  3045.03  214.207  3181.86  214.414  512.934   18.246  524.450   17.860 -11.51611 25.53224 
1 1 1   -1   -2   25 o  298.998   8.4536  1027.85   57.886  1041.26   81.856  1014.44   81.870  300.496   11.906  296.571   12.067 3.924774 16.95210 
1 1 1   -1   -2   26 o  391.238   14.443  1770.75  129.316   0.0000   0.0000  1770.75  129.316  ?   ?   391.238   14.443 0.000000 14.44299 
1 1 1   -1   -2   27 o  128.942   8.6983  192.079   25.561   0.0000   0.0000  192.079   25.561  ?   ?   128.942   8.6983 0.000000 8.698322 
1 1 1   -1   -2   28 o  152.554   6.3021  267.757   21.992  258.331   31.163  277.109   31.041  149.529   9.1345  154.933   8.7756 -5.404129 12.66691 
1 1 1   -1   -2   29 o  229.795   7.3263  607.862   38.545  558.306   54.409  657.790   54.613  219.654   10.839  238.625   10.006 -18.97112 14.75105 
1 1 1   -1   -2   30 o  247.818   7.6298  707.498   43.294  702.870   61.278  712.110   61.177  246.368   10.877  248.006   10.786 -1.637848 15.31796 
1 1 1   -1   -2   31 o  128.939   6.1335  191.566   18.078  187.501   25.716  195.536   25.418  127.194   8.8752  129.949   8.5804 -2.755142 12.34472 
1 1 1   -1   -2   32 o  115.006   6.0587  152.520   15.917  163.605   22.432  141.278   22.590  118.824   8.2870  110.261   9.0155 8.562813 12.24556 
1 1 1   -1   -2   33 o  316.604   8.8331  1158.73   64.048  1124.60   90.670  1192.71   90.485  310.482   12.766  319.933   12.361 -9.451080 17.76947 
1 1 1   -1   -2   34 o  168.655   9.3842  330.276   36.139  330.276   36.139   0.0000   0.0000  168.655   9.3842  ?   ?  0.000000 9.384151 
1 1 1   -1   -2   35 o   60.873   9.8120   44.046   13.227   44.046   13.227   0.0000   0.0000   60.873   9.8120  ?   ?  0.000000 9.812016 
1 1 1   -1   -2   36 o  195.196   6.9228  440.563   30.929  454.717   43.952  426.678   43.532  197.476   9.7387  191.199   9.9660 6.276810 13.93429 
1 1 1   -1   -2   37 o  242.127   10.895  688.890   60.317   0.0000   0.0000  688.890   60.317  ?   ?   242.127   10.895 0.000000 10.89453 
1 1 1   -1   -2   38 o   75.938   9.1084   68.374   15.540   0.0000   0.0000   68.374   15.540  ?   ?    75.938   9.1084 0.000000 9.108421 
1 1 1   -1   -2   39 o   74.073   8.7988   65.266   14.650   0.0000   0.0000   65.266   14.650  ?   ?    74.073   8.7988 0.000000 8.798842 
1 1 1   -1   -2   40 o  195.969   7.1726  449.617   32.168  382.909   45.034  519.113   45.966  178.250   11.076  208.861   9.6261 -30.61070 14.67407 
1 1 1   -1   -2   41 o  129.147   6.4581  195.393   19.059  193.572   26.495  197.345   27.438  127.177   9.1490  128.270   9.3961 -1.092293 13.11451 
1 1 1   -1   -2   42 o  103.890   6.7361  127.385   15.956  116.709   22.004  139.227   23.173   97.774   9.9555  107.124   9.5358 -9.349144 13.78562 
1 1 1   -1   -2   43 o   22.598   9.0057   3.6114   7.0127  -6.3473   8.9675   19.290   11.252   18.975   8.7714   38.849   11.686 -19.87437 14.61180 
1 1 1   -1   -2   44 o   66.003   6.9694   52.304   10.386   49.139   14.325   55.813   15.081   62.298   10.397   66.580   10.205 -4.282249 14.56858 
1 1 1   -1   -2   45 o   30.919   9.4183   11.974   7.2764   13.630   10.009   10.117   10.597   33.159   11.146   30.456   11.343 2.703089 15.90305 
1 1 1   -1   -2   46 o   36.724   11.675   17.856   11.051   17.856   11.051   0.0000   0.0000   36.724   11.675  ?   ?  0.000000 11.67450 
1 1 1   -1   -2   47 o   89.849   6.7409   97.763   13.783   97.175   19.575   98.341   19.411   86.885   10.011   87.567   9.8396 -0.6818161 14.03683 
1 1 1   -1   -1    2 o  487.642   17.107  2734.86  190.941   0.0000   0.0000  2734.86  190.941  ?   ?   487.642   17.107 0.000000 17.10698 
1 1 1   -1   -1    3 o  610.936   14.571  4284.87  204.072  4397.60  288.780  4172.42  288.423  618.125   20.407  602.008   20.931 16.11664 29.23298 
1 1 1   -1   -1    4 o  1085.92   24.839 13577.70  618.342 13093.00  874.612 14062.08  874.323  1063.16   35.937  1102.24   34.645 -39.08923 49.91719 
1 1 1   -1   -1    5 o  1220.08   27.803 17159.21  777.635 16924.18  1099.82 17394.18  1099.66  1207.50   39.786  1224.38   39.229 -16.88098 55.87305 
1 1 1   -1   -1    6 o  1170.67   26.701 15790.61  716.584 15677.34  1013.44 15903.87  1013.37  1162.75   38.071  1171.23   37.792 -8.477661 53.64364 
1 1 1   -1   -1    7 o  1200.66   27.371 16618.45  753.372 16154.56  1065.41 17082.38  1065.44  1179.54   39.457  1213.40   38.351 -33.86243 55.02368 
1 1 1   -1   -1    8 o  1103.58   25.231 14035.72  638.316 13887.34  902.712 14184.10  902.719  1094.07   36.041  1105.85   35.655 -11.78125 50.69759 
1 1 1   -1   -1    9 o  716.416   23.873  5923.34  391.530  5923.34  391.530   0.0000   0.0000  716.416   23.873  ?   ?  0.000000 23.87303 
1 1 1   -1   -1   10 o  749.846   24.932  6501.82  427.973  6501.82  427.973   0.0000   0.0000  749.846   24.932  ?   ?  0.000000 24.93154 
1 1 1   -1   -1   11 o  851.209   19.734  8351.96  385.070  8415.26  544.558  8288.65  544.585  851.591   27.932  845.073   28.150 6.518250 39.65629 
1 1 1   -1   -1   12 o  942.985   31.041 10345.02  670.109 10345.02  670.109   0.0000   0.0000  942.985   31.041  ?   ?  0.000000 31.04084 
1 1 1   -1   -1   13 o   78.199   5.5657   70.474   9.9122   64.989   14.022   75.951   14.014   74.807   8.3170   81.014   7.6358 -6.207367 11.29058 
1 1 1   -1   -1   14 o  414.299   14.992  1974.30  142.155   0.0000   0.0000  1974.30  142.155  ?   ?   414.299   14.992 0.000000 14.99224 
1 1 1   -1   -1   15 o  160.838   8.9515  297.617   32.875   0.0000   0.0000  297.617   32.875  ?   ?   160.838   8.9515 0.000000 8.951457 
1 1 1   -1   -1   16 o  164.344   6.3338  310.128   23.818  291.794   33.603  328.638   33.765  159.239   9.2449  169.057   8.7421 -9.818344 12.72369 
1 1 1   -1   -1   17 o  392.019   10.142  1763.91   91.064  1764.46  128.646  1763.36  128.923  391.813   14.347  391.688   14.382 0.1252747 20.31452 
1 1 1   -1   -1   18 o  695.409   16.336  5553.94  260.429  5492.76  368.165  5615.20  368.440  690.483   23.292  698.182   23.051 -7.698669 32.77032 
1 1 1   -1   -1   19 f  810.984   18.821  7560.68  349.900  7546.18  494.709  7575.18  494.958  808.578   26.726  810.139   26.687 -1.561951 37.76848 
1 1 1   -1   -1   20 o  776.295   18.081  6929.34  321.767  6904.88  454.937  6953.83  455.157  773.265   25.700  776.021   25.620 -2.756287 36.28876 
1 1 1   -1   -1   21 o  772.992   18.021  6874.97  319.333  6764.64  451.495  6985.40  451.714  764.821   25.788  777.321   25.383 -12.50000 36.18459 
1 1 1   -1   -1   22 o  909.054   29.982  9610.30  623.960  9610.30  623.960   0.0000   0.0000  909.054   29.982  ?   ?  0.000000 29.98211 
1 1 1   -1   -1   23 o  600.432   20.455  4171.50  281.149  4171.50  281.149   0.0000   0.0000  600.432   20.455  ?   ?  0.000000 20.45543 
1 1 1   -1   -1   24 o  275.721   8.0448  873.556   50.795  868.041   71.741  879.100   71.929  274.501   11.426  276.252   11.382 -1.751312 16.12759 
1 1 1   -1   -1   25 o  465.664   11.613  2496.07  123.965  2465.85  175.332  2526.29  175.296  461.527   16.599  467.213   16.392 -5.685974 23.32831 
1 1 1   -1   -1   26 o  149.448   6.2446  256.830   21.347  267.671   30.253  246.080   30.125  152.351   8.6983  146.019   9.0440 6.331863 12.54813 
1 1 1   -1   -1   27 o  361.666   9.6082  1506.52   79.591  1456.86  112.570  1556.16  112.548  354.727   13.870  366.752   13.409 -12.02502 19.29170 
1 1 1   -1   -1   28 o  503.702   17.747  2958.54  204.608   0.0000   0.0000  2958.54  204.608  ?   ?   503.702   17.747 0.000000 17.74717 
1 1 1   -1   -1   29 o  205.870   6.9904  487.795   32.943  451.427   46.645  523.989   46.533  197.549   10.336  213.009   9.5536 -15.46011 14.07477 
1 1 1   -1   -1   30 f  215.489   7.1191  534.728   35.120  525.023   49.743  544.373   49.591  213.000   10.217  216.941   9.9985 -3.941391 14.29529 
1 1 1   -1   -1   31 o  193.966   6.8475  433.386   30.400  424.066   43.082  442.630   42.903  191.359   9.8540  195.563   9.5992 -4.204666 13.75661 
1 1 1   -1   -1   32 o   93.576   6.0212  101.103   12.848  133.347   18.461   70.817   17.892  107.328   7.5515   77.577   10.316 29.75047 12.78461 
1 1 1   -1   -1   33 o  214.444   7.1489  530.339   35.095  521.814   49.691  538.823   49.574  212.030   10.253  215.515   10.062 -3.485107 14.36566 
1 1 1   -1   -1   34 o  282.470   11.782  930.383   76.129  930.383   76.129   0.0000   0.0000  282.470   11.782  ?   ?  0.000000 11.78235 
1 1 1   -1   -1   35 o   92.305   8.8564   99.517   18.511   99.517   18.511   0.0000   0.0000   92.305   8.8564  ?   ?  0.000000 8.856431 
1 1 1   -1   -1   37 o   70.327   6.4343   57.615   10.259   63.057   14.668   52.404   14.353   73.084   8.9405   66.343   9.7263 6.741516 13.21113 
1 1 1   -1   -1   38 o  217.875   7.3057  552.011   36.438  576.729   51.875  527.936   51.194  221.181   10.259  211.402   10.597 9.779190 14.74943 
1 1 1   -1   -1   39 o  113.868   6.2228  150.865   16.182  159.453   23.131  142.635   22.646  116.245   8.7443  109.787   9.0789 6.458565 12.60509 
1 1 1   -1   -1   40 o  118.784   9.6235  168.528   25.981   0.0000   0.0000  168.528   25.981  ?   ?   118.784   9.6235 0.000000 9.623501 
1 1 1   -1   -1   41 o  110.072   6.6837  142.263   16.786  136.483   23.408  148.382   24.084  106.419   9.7015  111.074   9.5509 -4.654884 13.61394 
1 1 1   -1   -1   42 o   23.034   9.0790   3.9487   7.0541   1.0725   8.9557   8.6500   11.450   23.035   9.7700   30.475   11.690 -7.439905 15.23535 
1 1 1   -1   -1   43 o   27.145   10.646   6.1922   9.6575   0.0000   0.0000   6.1922   9.6575  ?   ?    27.145   10.646 0.000000 10.64612 
1 1 1   -1   -1   44 o   50.008   8.0528   30.711   8.9184   31.515   12.563   29.895   12.662   49.228   11.363   47.796   11.661 1.431412 16.28185 
1 1 1   -1   -1   45 o   76.553   6.8141   70.311   11.833   66.118   16.830   74.411   16.642   72.106   10.489   77.135   9.6198 -5.028427 14.23213 
1 1 1   -1   -1   46 o   80.314   6.8462   77.913   12.485   72.197   17.702   83.571   17.610   74.718   10.635   81.245   9.6432 -6.527130 14.35588 
1 1 1   -1   -1   47 o   32.803   11.390   13.668   10.469   13.668   10.469   0.0000   0.0000   32.803   11.390  ?   ?  0.000000 11.39025 
1 1 1   -1    0    3 o  253.520   10.940  738.719   63.431   0.0000   0.0000  738.719   63.431  ?   ?   253.520   10.940 0.000000 10.93992 
1 1 1   -1    0    4 o  722.603   16.937  5997.62  280.569  6105.77  397.088  5889.81  396.481  727.958   23.827  714.892   24.228 13.06641 33.98084 
1 1 1   -1    0    5 o  339.242   9.1682  1320.91   71.235  1349.80  100.971  1292.27  100.514  342.715   12.875  335.306   13.102 7.409454 18.36869 
1 1 1   -1    0    6 o  1294.81   29.476 19338.48  874.943 18843.29  1237.50 19833.44  1237.21  1273.15   42.460  1306.67   41.355 -33.52417 59.27087 
1 1 1   -1    0    7 o  466.387   11.599  2495.79  124.015  2460.51  175.481  2531.00  175.287  462.535   16.576  469.146   16.323 -6.611206 23.26414 
1 1 1   -1    0    8 o  1626.79   37.009 30691.93  1380.19 30877.76  1951.96 30506.14  1951.81  1621.32   52.587  1611.28   52.912 10.03699 74.59973 
1 1 1   -1    0    9 o  805.441   18.718  7462.55  345.618  7279.57  488.852  7645.42  488.702  793.553   26.911  813.439   26.242 -19.88593 37.58753 
1 1 1   -1    0   10 o  179.294   9.2633  369.850   37.945  369.850   37.945   0.0000   0.0000  179.294   9.2633  ?   ?  0.000000 9.263280 
1 1 1   -1    0   11 o  222.068   10.134  567.268   51.453  567.268   51.453   0.0000   0.0000  222.068   10.134  ?   ?  0.000000 10.13382 
1 1 1   -1    0   12 o  799.967   18.620  7371.54  341.470  7275.25  482.958  7467.80  482.864  792.255   26.629  802.800   26.273 -10.54504 37.40828 
1 1 1   -1    0   13 o  531.715   12.921  3247.21  157.499  3148.76  222.766  3345.61  222.708  522.695   18.621  538.892   18.053 -16.19739 25.93531 
1 1 1   -1    0   14 o  896.835   29.454  9304.65  604.733   0.0000   0.0000  9304.65  604.733  ?   ?   896.835   29.454 0.000000 29.45383 
1 1 1   -1    0   15 o  389.225   10.089  1738.98   89.944  1735.23  127.171  1742.73  127.230  388.523   14.303  389.364   14.278 -0.8415527 20.20954 
1 1 1   -1    0   16 o  1183.07   38.410 16218.03  1040.35   0.0000   0.0000 16218.03  1040.35  ?   ?   1183.07   38.410 0.000000 38.40992 
1 1 1   -1    0   17 o  1525.45   34.622 26888.76  1210.73 26524.95  1712.14 27252.65  1712.31  1507.95   49.596  1528.88   48.918 -20.92542 69.66157 
1 1 1   -1    0   18 o  322.884   8.8528  1196.57   65.466  1128.20   92.510  1265.16   92.657  313.275   12.909  331.825   12.201 -18.54959 17.76289 
1 1 1   -1    0   19 o  770.267   17.944  6818.75  316.856  6651.01  448.040  6986.59  448.164  759.234   25.779  778.295   25.152 -19.06140 36.01631 
1 1 1   -1    0   20 o  1022.41   23.455 12045.97  549.756 11896.72  777.429 12195.26  777.516  1012.71   33.533  1025.50   33.116 -12.79102 47.12924 
1 1 1   -1    0   21 o  1056.40   24.237 12880.77  586.949 12687.21  830.048 13074.34  830.094  1044.08   34.728  1060.15   34.200 -16.06726 48.74075 
1 1 1   -1    0   22 f  194.632   6.8043  435.045   30.313  428.302   42.824  441.816   42.914  192.922   9.7142  195.959   9.5820 -3.037613 13.64479 
1 1 1   -1    0   23 o  182.055   6.6381  380.746   27.658  380.560   39.071  380.933   39.157  181.808   9.4063  181.896   9.4227 -0.8793640E-01 13.31409 
1 1 1   -1    0   24 o  400.942   14.686  1855.24  134.752  1855.24  134.752   0.0000   0.0000  400.942   14.686  ?   ?  0.000000 14.68552 
1 1 1   -1    0   25 o  444.659   11.210  2276.80  114.177  2225.04  161.504  2328.51  161.437  438.503   16.093  448.693   15.719 -10.18976 22.49634 
1 1 1   -1    0   26 o  211.891   7.0412  516.163   34.155  535.626   48.443  496.924   48.164  215.553   9.8292  207.562   10.153 7.990707 14.13140 
1 1 1   -1    0   27 o  206.855   6.9866  492.083   33.083  454.524   46.843  529.460   46.730  198.396   10.335  214.279   9.5368 -15.88277 14.06295 
1 1 1   -1    0   28 o  219.163   7.1716  552.596   35.983  507.711   50.958  597.235   50.818  209.590   10.641  227.503   9.7667 -17.91284 14.44328 
1 1 1   -1    0   29 o  155.320   8.9542  278.771   31.747   0.0000   0.0000  278.771   31.747  ?   ?   155.320   8.9542 0.000000 8.954227 
1 1 1   -1    0   30 o  143.262   8.8507  237.436   28.926   0.0000   0.0000  237.436   28.926  ?   ?   143.262   8.8507 0.000000 8.850739 
1 1 1   -1    0   31 o  376.205   9.9326  1636.06   85.587  1685.31  121.294  1587.23  120.784  380.283   13.937  368.872   14.311 11.41086 19.97578 
1 1 1   -1    0   32 o   36.595   7.9880   16.033   6.5129   12.752   9.2640   19.238   9.1580   33.529   10.693   40.016   10.009 -6.487015 14.64647 
1 1 1   -1    0   33 o  168.864   6.5699  328.719   25.384  272.800   35.942  384.371   35.856  153.143   10.298  182.263   8.6058 -29.11963 13.42015 
1 1 1   -1    0   34 o  219.014   7.2341  553.638   36.271  567.303   51.624  540.316   50.971  220.948   10.220  215.581   10.344 5.366364 14.54103 
1 1 1   -1    0   35 o  199.000   6.9974  457.310   31.872  420.056   45.351  493.669   44.802  189.835   10.461  206.133   9.5066 -16.29773 14.13563 
1 1 1   -1    0   36 o   65.721   9.4993   51.196   13.897   51.196   13.897   0.0000   0.0000   65.721   9.4993  ?   ?  0.000000 9.499271 
1 1 1   -1    0   37 o   77.131   9.1742   70.241   15.904   70.241   15.904   0.0000   0.0000   77.131   9.1742  ?   ?  0.000000 9.174184 
1 1 1   -1    0   38 o  101.703   6.1399  120.114   14.248  131.884   20.294  108.671   20.009  106.002   8.4205   95.932   9.2116 10.07076 12.48029 
1 1 1   -1    0   39 o  160.687   6.7567  300.730   24.834  263.846   34.631  339.774   35.631  148.975   10.202  169.692   9.1937 -20.71625 13.73331 
1 1 1   -1    0   40 o   59.806   7.2193   42.394   9.6977   36.880   12.233   51.721   15.911   54.871   10.097   64.851   11.101 -9.980087 15.00595 
1 1 1   -1    0   41 o  133.914   9.5702  215.273   29.186   0.0000   0.0000  215.273   29.186  ?   ?   133.914   9.5702 0.000000 9.570165 
1 1 1   -1    0   42 o  129.605   6.5266  197.618   19.329  173.812   27.610  220.501   27.069  119.342   10.189  135.553   8.7578 -16.21127 13.43579 
1 1 1   -1    0   43 o   71.566   6.8763   61.057   11.143   55.562   15.845   66.434   15.673   66.444   10.771   73.436   9.5348 -6.992004 14.38467 
1 1 1   -1    0   44 o   52.151   7.7095   33.159   8.9396   37.384   12.688   28.993   12.598   54.123   10.605   47.063   11.721 7.060043 15.80687 
1 1 1   -1    0   45 o   51.967   7.8684   33.182   9.0807   31.624   12.809   34.755   12.875   48.960   11.593   51.582   11.209 -2.621651 16.12567 
1 1 1   -1    0   46 o   28.278   8.6150   9.9947   6.0879   12.688   8.5733   7.2552   8.6462   31.686   10.303   26.736   10.183 4.949383 14.48576 
1 1 1   -1    0   47 o   27.738   8.8048   9.5859   6.2877   14.407   8.9323   4.8505   8.8525   33.283   10.485   24.895   10.050 8.388126 14.52407 
1 1 1   -1    1    2 o  781.473   26.044  7042.40  465.928  7042.40  465.928   0.0000   0.0000  781.473   26.044  ?   ?  0.000000 26.04431 
1 1 1   -1    1    3 o  475.927   16.912  2604.95  184.227  2604.95  184.227   0.0000   0.0000  475.927   16.912  ?   ?  0.000000 16.91244 
1 1 1   -1    1    4 o  726.419   24.224  6080.98  402.840   0.0000   0.0000  6080.98  402.840  ?   ?   726.419   24.224 0.000000 24.22448 
1 1 1   -1    1    5 o  952.560   21.926 10436.88  478.807 10442.50  677.853 10431.29  676.419  950.633   31.147  950.134   31.097 0.4989624 44.01279 
1 1 1   -1    1    6 o  1150.64   26.323 15252.03  694.349 14485.63  982.467 16016.85  981.451  1117.57   38.405  1175.89   36.452 -58.32336 52.95036 
1 1 1   -1    1    7 o  420.504   10.726  2029.92  103.314  1981.23  146.398  2078.23  145.820  415.082   15.412  425.172   14.984 -10.09045 21.49544 
1 1 1   -1    1    8 o  829.445   19.244  7911.55  365.919  7741.63  517.730  8081.15  517.245  818.621   27.628  836.542   27.007 -17.92151 38.63512 
1 1 1   -1    1    9 o  692.439   16.288  5511.17  258.548  5789.90  365.856  5233.09  365.429  708.475   22.555  673.284   23.713 35.19055 32.72646 
1 1 1   -1    1   10 o  1021.68   33.542 12154.10  784.550 12154.10  784.550   0.0000   0.0000  1021.68   33.542  ?   ?  0.000000 33.54245 
1 1 1   -1    1   11 o  288.934   11.719  960.393   77.462  960.393   77.462   0.0000   0.0000  288.934   11.719  ?   ?  0.000000 11.71906 
1 1 1   -1    1   12 o  456.709   16.217  2402.65  169.515  2402.65  169.515   0.0000   0.0000  456.709   16.217  ?   ?  0.000000 16.21655 
1 1 1   -1    1   13 o  327.142   12.647  1230.83   94.670   0.0000   0.0000  1230.83   94.670  ?   ?   327.142   12.647 0.000000 12.64724 
1 1 1   -1    1   14 o  482.448   11.918  2671.33  131.808  2676.05  186.489  2666.63  186.320  482.269   16.894  481.416   16.909 0.8523560 23.90236 
1 1 1   -1    1   15 o  123.669   5.8975  175.746   16.671  162.835   23.592  188.624   23.562  118.838   8.7206  127.997   8.0710 -9.159264 11.88233 
1 1 1   -1    1   16 o  966.640   22.197 10744.97  491.880 10511.24  695.638 10978.70  695.610  953.914   31.855  975.079   31.159 -21.16486 44.56075 
1 1 1   -1    1   17 o  240.987   10.570  667.446   58.250   0.0000   0.0000  667.446   58.250  ?   ?   240.987   10.570 0.000000 10.56966 
1 1 1   -1    1   18 o  834.007   27.461  8025.76  524.315   0.0000   0.0000  8025.76  524.315  ?   ?   834.007   27.461 0.000000 27.46099 
1 1 1   -1    1   19 o  333.403   9.0520  1275.92   69.121  1283.00   97.762  1268.84   97.742  334.092   12.788  332.236   12.857 1.856384 18.13425 
1 1 1   -1    1   20 o  504.220   12.364  2918.54  142.910  3059.63  202.154  2777.60  202.055  515.623   17.126  491.155   17.976 24.46829 24.82785 
1 1 1   -1    1   21 o  922.589   21.287  9809.99  450.221  9749.96  636.757  9870.01  636.659  916.695   30.342  922.398   30.149 -5.702698 42.77408 
1 1 1   -1    1   22 o  388.084   14.327  1734.22  127.244  1734.22  127.244   0.0000   0.0000  388.084   14.327  ?   ?  0.000000 14.32707 
1 1 1   -1    1   23 o  364.151   9.6461  1523.94   80.454  1447.57  113.870  1600.07  113.688  354.377   14.045  372.705   13.328 -18.32785 19.36159 
1 1 1   -1    1   24 o  106.092   5.9056  129.530   14.306  129.647   20.167  129.411   20.298  105.927   8.3731  105.823   8.4369 0.1033707 11.88655 
1 1 1   -1    1   25 o  219.239   10.183  553.956   51.041  553.956   51.041   0.0000   0.0000  219.239   10.183  ?   ?  0.000000 10.18326 
1 1 1   -1    1   26 o  158.238   9.0558  288.843   32.713  288.843   32.713   0.0000   0.0000  158.238   9.0558  ?   ?  0.000000 9.055841 
1 1 1   -1    1   27 o  492.739   12.213  2801.52  137.950  2626.43  195.314  2975.82  194.869  474.935   17.972  506.063   16.821 -31.12848 24.61524 
1 1 1   -1    1   28 o  483.048   12.016  2694.42  133.061  2666.34  188.427  2722.36  187.927  478.379   17.210  483.487   16.982 -5.108551 24.17766 
1 1 1   -1    1   29 o  454.503   11.478  2388.35  119.496  2277.11  169.264  2498.89  168.725  441.641   16.749  463.081   15.917 -21.43951 23.10588 
1 1 1   -1    1   30 o  352.445   13.468  1444.08  108.612   0.0000   0.0000  1444.08  108.612  ?   ?   352.445   13.468 0.000000 13.46752 
1 1 1   -1    1   31 o  151.569   8.9499  265.901   30.959   0.0000   0.0000  265.901   30.959  ?   ?   151.569   8.9499 0.000000 8.949856 
1 1 1   -1    1   32 o  185.270   6.7232  395.510   28.507  418.035   40.619  373.645   40.019  190.022   9.3532  179.543   9.7596 10.47842 13.51789 
1 1 1   -1    1   33 o  169.413   9.4610  332.862   36.598  332.862   36.598   0.0000   0.0000  169.413   9.4610  ?   ?  0.000000 9.461031 
1 1 1   -1    1   34 o  191.297   6.8843  422.240   30.141  389.622   42.999  453.750   42.262  182.997   10.291  197.774   9.3479 -14.77718 13.90294 
1 1 1   -1    1   35 o   28.466   9.6286   8.7509   7.4687   0.0000   0.0000   8.7509   7.4687  ?   ?    28.466   9.6286 0.000000 9.628635 
1 1 1   -1    1   36 o  159.952   6.5458  295.724   23.952  274.949   34.277  315.547   33.483  153.423   9.7967  164.662   8.9033 -11.23833 13.23802 
1 1 1   -1    1   37 o   37.984   10.359   17.440   9.2672   17.440   9.2672   0.0000   0.0000   37.984   10.359  ?   ?  0.000000 10.35892 
1 1 1   -1    1   38 o  119.773   8.8948  168.634   24.248  168.634   24.248   0.0000   0.0000  119.773   8.8948  ?   ?  0.000000 8.894765 
1 1 1   -1    1   39 o   59.990   6.9902   42.426   9.4332   41.777   11.802   43.574   15.697   58.996   9.0119   59.377   11.946 -0.3813171 14.96410 
1 1 1   -1    1   40 o  151.758   6.7542  269.183   23.439  226.463   33.073  312.292   33.223  137.231   10.595  162.311   8.9635 -25.08002 13.87787 
1 1 1   -1    1   41 o   74.620   6.8191   65.715   11.536   48.456   16.162   83.642   16.472   62.181   11.769   83.543   8.7292 -21.36137 14.65282 
1 1 1   -1    1   42 f   66.503   9.9662   54.494   14.726   0.0000   0.0000   54.494   14.726  ?   ?    66.503   9.9662 0.000000 9.966225 
1 1 1   -1    1   43 o   32.836   11.087   12.886   9.9029   0.0000   0.0000   12.886   9.9029  ?   ?    32.836   11.087 0.000000 11.08733 
1 1 1   -1    1   44 o  115.410   7.5087  159.644   19.758   0.0000   0.0000  159.644   19.758  ?   ?   115.410   7.5087 0.000000 7.508659 
1 1 1   -1    1   45 o   35.378   10.380   16.058   8.9662   0.0000   0.0000   16.058   8.9662  ?   ?    35.378   10.380 0.000000 10.38050 
1 1 1   -1    1   46 o   48.527   9.8775   30.428   10.614   0.0000   0.0000   30.428   10.614  ?   ?    48.527   9.8775 0.000000 9.877506 
1 1 1   -1    1   47 o   80.044   8.1924   79.365   14.821   0.0000   0.0000   79.365   14.821  ?   ?    80.044   8.1924 0.000000 8.192428 
1 1 1   -1    2    1 o  915.097   30.151  9672.56  631.653  9672.56  631.653   0.0000   0.0000  915.097   30.151  ?   ?  0.000000 30.15127 
1 1 1   -1    2    2 o  776.326   25.977  6949.75  461.651  6949.75  461.651   0.0000   0.0000  776.326   25.977  ?   ?  0.000000 25.97663 
1 1 1   -1    2    3 f  246.751   11.186  699.958   63.113  699.958   63.113   0.0000   0.0000  246.751   11.186  ?   ?  0.000000 11.18634 
1 1 1   -1    2    4 o  913.550   30.062  9639.11  628.718  9639.11  628.718   0.0000   0.0000  913.550   30.062  ?   ?  0.000000 30.06190 
1 1 1   -1    2    5 f  555.978   13.582  3547.84  173.105   0.0000   0.0000  3547.84  173.105  ?   ?   555.978   13.582 0.000000 13.58165 
1 1 1   -1    2    6 o  1231.80   28.216 17493.11  796.786   0.0000   0.0000 17493.11  796.786  ?   ?   1231.80   28.216 0.000000 28.21648 
1 1 1   -1    2    7 o  1626.19   37.122 30648.26  1383.88 28966.49  1957.99 32327.02  1956.23  1570.16   54.478  1661.03   51.436 -90.86768 74.92374 
1 1 1   -1    2    8 o  601.132   14.384  4149.89  198.221  4214.42  280.972  4085.95  279.687  604.881   20.291  595.547   20.517 9.333862 28.85598 
1 1 1   -1    2    9 o  351.443   13.391  1420.59  107.686  1420.59  107.686   0.0000   0.0000  351.443   13.391  ?   ?  0.000000 13.39054 
1 1 1   -1    2   10 o  308.694   8.6311  1094.22   61.019  1067.43   86.589  1120.65   86.001  304.592   12.427  312.140   12.041 -7.548584 17.30369 
1 1 1   -1    2   11 o  641.440   15.241  4732.16  224.109  4658.15  317.281  4805.84  316.598  634.905   21.831  644.994   21.442 -10.08948 30.59989 
1 1 1   -1    2   13 o  509.379   17.742  2987.86  206.864  2987.86  206.864   0.0000   0.0000  509.379   17.742  ?   ?  0.000000 17.74226 
1 1 1   -1    2   14 o  1302.23   29.677 19583.36  885.942 19226.61  1253.18 19939.81  1252.64  1284.58   42.614  1308.61   41.810 -24.02869 59.69943 
1 1 1   -1    2   15 o  208.809   6.9748  500.495   33.341  453.914   47.292  546.524   47.011  198.652   10.421  218.088   9.4253 -19.43597 14.05120 
1 1 1   -1    2   16 o  542.961   13.159  3382.97  163.797  3336.92  231.806  3428.89  231.482  538.610   18.803  546.018   18.520 -7.408508 26.39175 
1 1 1   -1    2   17 o  253.353   7.6693  736.703   44.492  735.133   63.043  738.260   62.800  252.913   10.899  253.455   10.833 -0.5424652 15.36712 
1 1 1   -1    2   18 o  707.553   23.586  5768.59  382.033   0.0000   0.0000  5768.59  382.033  ?   ?   707.553   23.586 0.000000 23.58575 
1 1 1   -1    2   19 o  306.331   12.133  1078.63   85.036   0.0000   0.0000  1078.63   85.036  ?   ?   306.331   12.133 0.000000 12.13310 
1 1 1   -1    2   20 o  673.704   15.894  5215.81  245.468  5379.38  347.354  5052.64  346.935  682.997   22.214  661.781   22.903 21.21606 31.90632 
1 1 1   -1    2   21 o  952.264   21.947 10456.80  479.102 10501.71  677.783 10411.96  677.321  950.931   31.134  946.809   31.248 4.122009 44.11081 
1 1 1   -1    2   22 o  307.617   8.6068  1086.81   60.635  1090.69   85.986  1082.98   85.518  307.856   12.208  306.767   12.185 1.089355 17.24826 
1 1 1   -1    2   23 o  431.255   10.938  2138.56  108.051  2194.54  153.080  2082.98  152.535  436.202   15.332  424.894   15.687 11.30804 21.93532 
1 1 1   -1    2   24 o  383.315   10.008  1689.82   87.871  1739.29  124.593  1640.87  123.946  388.266   14.021  377.045   14.366 11.22116 20.07412 
1 1 1   -1    2   25 o  525.685   12.872  3184.76  155.125  3035.26  219.703  3333.38  219.057  511.310   18.775  536.189   17.846 -24.87845 25.90379 
1 1 1   -1    2   26 o  457.220   16.380  2424.32  171.414  2424.32  171.414   0.0000   0.0000  457.220   16.380  ?   ?  0.000000 16.38041 
1 1 1   -1    2   27 o  453.353   16.300  2387.11  169.125  2387.11  169.125   0.0000   0.0000  453.353   16.300  ?   ?  0.000000 16.29974 
1 1 1   -1    2   28 o   63.754   6.0861   47.102   8.7871   54.593   12.482   39.740   12.373   68.422   8.1154   57.977   9.6481 10.44494 12.60739 
1 1 1   -1    2   29 o  385.411   10.131  1714.57   89.431  1543.69  126.815  1883.63  126.137  364.079   15.228  402.835   13.679 -38.75543 20.46936 
1 1 1   -1    2   30 o  312.988   8.7706  1129.87   62.867  1118.86   89.428  1140.62   88.397  310.440   12.592  313.532   12.323 -3.092712 17.61842 
1 1 1   -1    2   31 o  331.313   12.909  1276.74   97.862   0.0000   0.0000  1276.74   97.862  ?   ?   331.313   12.909 0.000000 12.90949 
1 1 1   -1    2   33 o  189.909   6.8567  415.837   29.802  403.950   42.625  427.205   41.684  186.552   10.004  191.977   9.5010 -5.424973 13.79641 
1 1 1   -1    2   34 o  211.728   10.091  520.928   48.838   0.0000   0.0000  520.928   48.838  ?   ?   211.728   10.091 0.000000 10.09105 
1 1 1   -1    2   35 o  117.280   6.1628  158.867   16.511  129.397   23.555  187.333   23.150  105.136   9.8893  127.070   7.9876 -21.93414 12.71223 
1 1 1   -1    2   36 o  133.687   6.2762  206.595   19.181  186.678   27.387  225.769   26.872  126.358   9.5248  139.301   8.4547 -12.94224 12.73587 
1 1 1   -1    2   37 o   63.684   6.9808   47.492   10.025   43.690   12.819   53.479   16.085   60.482   9.5627   66.704   10.894 -6.222019 14.49603 
1 1 1   -1    2   38 o   32.649   8.5108   12.907   6.4340   14.651   7.2858   6.7277   13.713   34.743   9.0566   31.604   12.594 3.138826 15.51211 
1 1 1   -1    2   39 o  109.459   9.2817  142.063   23.071  142.063   23.071   0.0000   0.0000  109.459   9.2817  ?   ?  0.000000 9.281721 
1 1 1   -1    2   40 o   47.461   11.202   28.098   11.990   28.098   11.990   0.0000   0.0000   47.461   11.202  ?   ?  0.000000 11.20161 
1 1 1   -1    2   41 o   16.203   7.3203  -2.8930   5.7928 -11.4006   7.7145   8.1058   8.7715   15.330   7.3869   28.304   10.359 -12.97376 12.72298 
1 1 1   -1    2   42 o   90.216   5.7353   95.394   11.800   88.703   19.000   99.595   15.056   85.147   9.9195   91.606   7.2279 -6.458633 12.27347 
1 1 1   -1    2   43 o   59.165   10.400   43.996   13.592   0.0000   0.0000   43.996   13.592  ?   ?    59.165   10.400 0.000000 10.40030 
1 1 1   -1    2   44 o   33.752   11.511   13.792   10.677   0.0000   0.0000   13.792   10.677  ?   ?    33.752   11.511 0.000000 11.51126 
1 1 1   -1    2   45 o   90.862   7.6802   99.967   15.848   0.0000   0.0000   99.967   15.848  ?   ?    90.862   7.6802 0.000000 7.680175 
1 1 1   -1    2   46 o   18.554   8.2236  -1.4678   6.9446   0.0000   0.0000  -1.4678   6.9446  ?   ?    18.554   8.2236 0.000000 8.223606 
1 1 1   -1    2   47 o   35.841   10.332   16.884   8.9535   0.0000   0.0000   16.884   8.9535  ?   ?    35.841   10.332 0.000000 10.33202 
1 1 1   -1    3    1 o  613.637   20.838  4334.73  292.711  4334.73  292.711   0.0000   0.0000  613.637   20.838  ?   ?  0.000000 20.83812 
1 1 1   -1    3    2 o  924.385   30.441  9870.92  644.196  9870.92  644.196   0.0000   0.0000  924.385   30.441  ?   ?  0.000000 30.44098 
1 1 1   -1    3    3 o  536.673   18.892  3313.96  232.063  3313.96  232.063   0.0000   0.0000  536.673   18.892  ?   ?  0.000000 18.89185 
1 1 1   -1    3    4 o  1270.04   41.376 18737.17  1203.05 18737.17  1203.05   0.0000   0.0000  1270.04   41.376  ?   ?  0.000000 41.37581 
1 1 1   -1    3    5 o  2155.27   70.950 55234.46  3500.75 55234.46  3500.75   0.0000   0.0000  2155.27   70.950  ?   ?  0.000000 70.95002 
1 1 1   -1    3    6 o  1269.44   29.036 18589.95  844.980   0.0000   0.0000 18589.95  844.980  ?   ?   1269.44   29.036 0.000000 29.03586 
1 1 1   -1    3    7 o  1213.52   27.778 16990.01  772.769   0.0000   0.0000 16990.01  772.769  ?   ?   1213.52   27.778 0.000000 27.77810 
1 1 1   -1    3    9 f  820.687   15.644  7742.77  294.317  8016.60  510.349  7606.32  360.260  832.307   26.782  812.797   19.335 19.51050 33.03222 
1 1 1   -1    3   10 o  419.161   10.765  2018.47  103.355  1920.53  146.937  2114.38  145.408  408.324   15.727  428.579   14.822 -20.25519 21.61086 
1 1 1   -1    3   11 o  768.573   25.550  6841.28  449.550   0.0000   0.0000  6841.28  449.550  ?   ?   768.573   25.550 0.000000 25.55044 
1 1 1   -1    3   12 o  407.383   10.504  1906.19   98.018  1821.91  139.236  1989.00  138.010  397.806   15.296  415.763   14.502 -17.95667 21.07827 
1 1 1   -1    3   13 o  337.208   13.022  1307.52  100.471  1307.52  100.471   0.0000   0.0000  337.208   13.022  ?   ?  0.000000 13.02153 
1 1 1   -1    3   14 o   76.027   8.1440   67.047   13.973   67.047   13.973   0.0000   0.0000   76.027   8.1440  ?   ?  0.000000 8.143997 
1 1 1   -1    3   15 o  707.482   16.646  5747.95  269.974  5337.29  382.188  6156.95  381.415  680.559   24.537  731.274   22.780 -50.71448 33.48110 
1 1 1   -1    3   16 o  789.671   18.371  7163.34  332.570  7119.17  470.679  7207.38  469.972  785.918   26.161  790.810   25.959 -4.892212 36.85471 
1 1 1   -1    3   17 o  595.364   14.263  4068.59  194.661  3926.78  275.604  4209.75  274.980  584.090   20.615  604.883   19.857 -20.79303 28.62341 
1 1 1   -1    3   18 o  1358.05   30.930 21294.89  962.933 20475.85  1362.12 22113.13  1361.46  1325.63   44.887  1378.52   43.135 -52.88989 62.25317 
1 1 1   -1    3   19 o  863.507   28.401  8616.39  561.448   0.0000   0.0000  8616.39  561.448  ?   ?   863.507   28.401 0.000000 28.40116 
1 1 1   -1    3   20 o  589.370   20.053  4002.94  270.543   0.0000   0.0000  4002.94  270.543  ?   ?   589.370   20.053 0.000000 20.05311 
1 1 1   -1    3   21 o  385.272   10.050  1704.81   88.685  1700.57  125.790  1708.99  125.054  384.399   14.300  385.364   14.180 -0.9648438 20.13805 
1 1 1   -1    3   22 o  236.077   7.4203  640.055   40.108  626.672   57.078  653.109   56.371  233.348   10.699  238.260   10.345 -4.912140 14.88236 
1 1 1   -1    3   23 o  250.651   7.6655  721.742   43.994  653.641   62.579  788.292   61.862  238.175   11.495  261.733   10.331 -23.55736 15.45508 
1 1 1   -1    3   24 o  145.386   6.2002  242.976   20.617  240.505   29.521  245.329   28.806  144.416   8.9610  145.892   8.6519 -1.475983 12.45610 
1 1 1   -1    3   25 o   62.526   5.8870   45.260   8.3390   40.330   12.141   49.663   11.473   58.506   9.3683   65.293   7.8206 -6.786297 12.20358 
1 1 1   -1    3   26 o  388.779   10.174  1740.87   90.601  1650.10  128.691  1830.07  127.575  377.458   14.902  397.773   14.012 -20.31470 20.45495 
1 1 1   -1    3   27 o  312.956   12.512  1132.48   89.581  1132.48   89.581   0.0000   0.0000  312.956   12.512  ?   ?  0.000000 12.51155 
1 1 1   -1    3   28 o  310.865   12.481  1118.67   88.766  1118.67   88.766   0.0000   0.0000  310.865   12.481  ?   ?  0.000000 12.48136 
1 1 1   -1    3   29 o  145.491   6.2940  243.682   20.943  243.438   29.939  243.917   29.306  145.084   9.0467  145.256   8.8427 -0.1720276 12.65056 
1 1 1   -1    3   30 o  217.891   7.2135  546.808   35.982  529.841   51.439  563.064   50.351  213.899   10.522  220.630   9.9810 -6.730698 14.50317 
1 1 1   -1    3   31 o  211.316   10.264  517.357   49.572  517.357   49.572   0.0000   0.0000  211.316   10.264  ?   ?  0.000000 10.26373 
1 1 1   -1    3   32 o  146.791   8.8885  249.586   29.770   0.0000   0.0000  249.586   29.770  ?   ?   146.791   8.8885 0.000000 8.888454 
1 1 1   -1    3   33 o  181.477   9.4677  381.871   39.252   0.0000   0.0000  381.871   39.252  ?   ?   181.477   9.4677 0.000000 9.467702 
1 1 1   -1    3   34 o  191.259   6.9010  422.112   30.208  387.496   43.247  455.091   42.212  182.459   10.382  198.062   9.3230 -15.60295 13.95384 
1 1 1   -1    3   35 f   89.046   6.0717   91.753   12.320   77.978   17.527  105.207   17.322   81.444   9.5701   95.067   8.0228 -13.62286 12.48810 
1 1 1   -1    3   36 o  161.568   6.5868  301.835   24.346  274.277   34.845  328.116   34.029  153.131   9.9805  167.883   8.8733 -14.75188 13.35467 
1 1 1   -1    3   37 o  172.000   6.8452  342.955   26.937  292.067   38.064  394.003   38.124  157.448   10.608  183.606   9.0858 -26.15825 13.96702 
1 1 1   -1    3   38 o   60.446   9.1199   43.701   12.244   43.701   12.244   0.0000   0.0000   60.446   9.1199  ?   ?  0.000000 9.119873 
1 1 1   -1    3   39 o  132.622   7.3159  205.750   22.156  210.540   28.381  198.275   35.453  133.325   9.3451  127.905   12.240 5.419624 15.39991 
1 1 1   -1    3   40 o  111.620   12.596  153.395   31.669   0.0000   0.0000  153.395   31.669  ?   ?   111.620   12.596 0.000000 12.59589 
1 1 1   -1    3   41 o  107.168   13.034  143.844   31.365   0.0000   0.0000  143.844   31.365  ?   ?   107.168   13.034 0.000000 13.03435 
1 1 1   -1    3   42 o  115.809   7.2804  158.957   19.231   0.0000   0.0000  158.957   19.231  ?   ?   115.809   7.2804 0.000000 7.280437 
1 1 1   -1    3   43 o   62.429   8.4603   47.520   11.797   0.0000   0.0000   47.520   11.797  ?   ?    62.429   8.4603 0.000000 8.460305 
1 1 1   -1    3   44 o   51.779   9.6325   33.674   11.013   0.0000   0.0000   33.674   11.013  ?   ?    51.779   9.6325 0.000000 9.632524 
1 1 1   -1    3   45 o   66.296   10.072   55.675   14.826   0.0000   0.0000   55.675   14.826  ?   ?    66.296   10.072 0.000000 10.07192 
1 1 1   -1    3   46 o   64.243   8.5887   51.449   12.332   0.0000   0.0000   51.449   12.332  ?   ?    64.243   8.5887 0.000000 8.588685 
1 1 1   -1    3   47 o   30.169   10.187   11.260   8.3591   0.0000   0.0000   11.260   8.3591  ?   ?    30.169   10.187 0.000000 10.18652 
1 1 1   -1    4    1 o  778.997   18.123  6972.36  323.635  6584.26  458.152  7358.90  457.228  755.524   26.493  799.054   24.991 -43.52972 36.42069 
1 1 1   -1    4    2 o  474.537   16.849  2589.69  182.999  2589.69  182.999   0.0000   0.0000  474.537   16.849  ?   ?  0.000000 16.84883 
1 1 1   -1    4    3 o  609.757   20.906  4280.18  291.805  4280.18  291.805   0.0000   0.0000  609.757   20.906  ?   ?  0.000000 20.90644 
1 1 1   -1    4    4 o  1157.03   37.822 15519.50  1001.87 15519.50  1001.87   0.0000   0.0000  1157.03   37.822  ?   ?  0.000000 37.82246 
1 1 1   -1    4    6 o  834.059   27.648  8031.79  527.904  8031.79  527.904   0.0000   0.0000  834.059   27.648  ?   ?  0.000000 27.64772 
1 1 1   -1    4    8 o  500.466   12.315  2875.61  141.293   0.0000   0.0000  2875.61  141.293  ?   ?   500.466   12.315 0.000000 12.31533 
1 1 1   -1    4    9 o  556.640   13.668  3560.43  174.412   0.0000   0.0000  3560.43  174.412  ?   ?   556.640   13.668 0.000000 13.66794 
1 1 1   -1    4   10 o  528.794   13.165  3213.20  159.594   0.0000   0.0000  3213.20  159.594  ?   ?   528.794   13.165 0.000000 13.16532 
1 1 1   -1    4   11 o  523.858   12.926  3152.84  155.232   0.0000   0.0000  3152.84  155.232  ?   ?   523.858   12.926 0.000000 12.92617 
1 1 1   -1    4   12 o  502.742   10.198  2900.61  117.528  2765.71  204.008  2967.62  143.785  489.927   18.196  508.372   12.338 -18.44556 21.98421 
1 1 1   -1    4   13 o  879.796   20.448  8906.17  412.416  8369.05  584.293  9439.45  582.202  850.469   30.016  903.789   28.134 -53.31995 41.14010 
1 1 1   -1    4   14 o  1299.18   42.244 19621.16  1256.48 19621.16  1256.48   0.0000   0.0000  1299.18   42.244  ?   ?  0.000000 42.24413 
1 1 1   -1    4   15 o  681.646   22.889  5350.01  357.164  5350.01  357.164   0.0000   0.0000  681.646   22.889  ?   ?  0.000000 22.88894 
1 1 1   -1    4   16 f  354.035   9.4877  1438.56   76.933  1422.85  109.459  1453.90  108.152  351.852   13.596  355.697   13.287 -3.845123 19.01024 
1 1 1   -1    4   17 o  203.245   6.9518  474.204   32.343  482.042   46.265  466.712   45.232  204.764   9.8851  201.478   9.8228 3.286041 13.93562 
1 1 1   -1    4   18 o  699.988   16.502  5628.35  264.806  5414.33  375.177  5840.82  373.812  685.331   23.917  712.003   22.932 -26.67200 33.13427 
1 1 1   -1    4   19 o  384.059   10.047  1693.41   88.382  1691.25  125.638  1695.53  124.354  383.496   14.316  383.996   14.151 -0.4998474 20.12942 
1 1 1   -1    4   20 o  194.217   9.5616  433.840   42.441   0.0000   0.0000  433.840   42.441  ?   ?   194.217   9.5616 0.000000 9.561636 
1 1 1   -1    4   21 o   48.626   8.5813   27.935   9.2162   0.0000   0.0000   27.935   9.2162  ?   ?    48.626   8.5813 0.000000 8.581268 
1 1 1   -1    4   22 f  656.208   15.620  4957.89  234.979  4716.86  333.058  5196.76  331.568  638.052   22.807  670.124   21.612 -32.07208 31.41989 
1 1 1   -1    4   23 o  238.437   7.4733  653.146   40.799  682.799   58.402  624.880   57.019  243.530   10.486  232.930   10.707 10.60005 14.98611 
1 1 1   -1    4   24 o  273.042   8.0583  856.887   50.385  840.379   71.983  872.743   70.548  269.990   11.658  275.209   11.206 -5.218628 16.16985 
1 1 1   -1    4   25 o  290.155   8.3274  968.130   55.334  1028.41   79.029  910.156   77.501  298.619   11.566  280.821   12.067 17.79782 16.71488 
1 1 1   -1    4   26 o  492.998   12.213  2802.95  138.030  2866.56  196.092  2740.49  194.327  496.770   17.245  485.621   17.484 11.14929 24.55789 
1 1 1   -1    4   27 o  214.743   7.1808  530.450   35.301  472.966   50.530  585.252   49.337  202.273   10.938  225.275   9.5752 -23.00281 14.53690 
1 1 1   -1    4   28 o  200.933   10.049  466.493   46.140  466.493   46.140   0.0000   0.0000  200.933   10.049  ?   ?  0.000000 10.04873 
1 1 1   -1    4   29 o  274.671   11.681  873.823   73.382  873.823   73.382   0.0000   0.0000  274.671   11.681  ?   ?  0.000000 11.68082 
1 1 1   -1    4   30 o  499.781   17.918  2933.55  204.960  2933.55  204.960   0.0000   0.0000  499.781   17.918  ?   ?  0.000000 17.91816 
1 1 1   -1    4   31 o  506.225   12.637  2975.40  146.651  2822.48  208.406  3125.40  206.400  489.072   18.622  515.546   17.489 -26.47430 25.54724 
1 1 1   -1    4   32 o  231.556   7.4773  618.276   39.640  583.710   56.819  651.054   55.329  224.176   11.091  237.018   10.207 -12.84148 15.07257 
1 1 1   -1    4   33 o  160.885   6.5425  298.460   24.080  253.924   34.592  340.330   33.540  147.705   10.280  171.468   8.5598 -23.76311 13.37729 
1 1 1   -1    4   34 o  194.261   9.7464  438.357   43.265   0.0000   0.0000  438.357   43.265  ?   ?   194.261   9.7464 0.000000 9.746405 
1 1 1   -1    4   35 o  194.738   7.0326  438.210   31.344  350.841   44.944  520.940   43.734  173.052   11.392  211.810   9.0276 -38.75797 14.53564 
1 1 1   -1    4   36 o  102.339   5.6359  121.054   13.171  105.460   20.598  131.841   17.131   94.714   9.6199  106.571   7.0516 -11.85748 11.92766 
1 1 1   -1    4   37 o  111.243   7.1846  144.006   18.224   0.0000   0.0000  144.006   18.224  ?   ?   111.243   7.1846 0.000000 7.184626 
1 1 1   -1    4   38 o   65.467   7.9967   50.690   11.753   0.0000   0.0000   50.690   11.753  ?   ?    65.467   7.9967 0.000000 7.996736 
1 1 1   -1    4   39 o  139.348   12.197  235.254   38.570   0.0000   0.0000  235.254   38.570  ?   ?   139.348   12.197 0.000000 12.19674 
1 1 1   -1    4   40 o   94.746   7.3484  105.752   15.836   0.0000   0.0000  105.752   15.836  ?   ?    94.746   7.3484 0.000000 7.348433 
1 1 1   -1    4   41 o   84.238   13.424   90.051   25.054   0.0000   0.0000   90.051   25.054  ?   ?    84.238   13.424 0.000000 13.42434 
1 1 1   -1    4   42 o   64.289   15.360   55.619   22.327   0.0000   0.0000   55.619   22.327  ?   ?    64.289   15.360 0.000000 15.35981 
1 1 1   -1    4   43 o   22.718   9.0714   3.6016   7.1293   0.0000   0.0000   3.6016   7.1293  ?   ?    22.718   9.0714 0.000000 9.071439 
1 1 1   -1    4   44 o   44.804   9.8029   25.460   9.7880   0.0000   0.0000   25.460   9.7880  ?   ?    44.804   9.8029 0.000000 9.802894 
1 1 1   -1    4   45 o   71.011   8.3303   61.985   13.303   0.0000   0.0000   61.985   13.303  ?   ?    71.011   8.3303 0.000000 8.330289 
1 1 1   -1    4   46 o   40.051   11.475   21.460   11.076   0.0000   0.0000   21.460   11.076  ?   ?    40.051   11.475 0.000000 11.47489 
1 1 1   -1    5    1 o  1270.56   28.853 18615.98  840.395 19255.80  1188.77 17976.75  1188.22  1287.91   40.313  1243.80   41.732 44.11487 58.02318 
1 1 1   -1    5    2 o  764.573   17.736  6715.80  310.871  7030.01  440.369  6403.68  438.909  781.046   24.625  745.219   25.730 35.82654 35.61539 
1 1 1   -1    5    3 o  952.665   31.261 10487.41  681.787 10487.41  681.787   0.0000   0.0000  952.665   31.261  ?   ?  0.000000 31.26064 
1 1 1   -1    5    4 o  795.752   26.510  7303.94  482.921  7303.94  482.921   0.0000   0.0000  795.752   26.510  ?   ?  0.000000 26.50976 
1 1 1   -1    5    5 o  1525.66   49.819 27235.90  1740.09 27235.90  1740.09   0.0000   0.0000  1525.66   49.819  ?   ?  0.000000 49.81944 
1 1 1   -1    5    6 o  618.566   21.209  4408.28  300.299  4408.28  300.299   0.0000   0.0000  618.566   21.209  ?   ?  0.000000 21.20860 
1 1 1   -1    5    7 o  1285.11   42.060 19291.55  1237.44 19291.55  1237.44   0.0000   0.0000  1285.11   42.060  ?   ?  0.000000 42.05992 
1 1 1   -1    5    8 o  254.327   7.9769  742.708   46.450   0.0000   0.0000  742.708   46.450  ?   ?   254.327   7.9769 0.000000 7.976865 
1 1 1   -1    5    9 f  238.442   7.6524  652.886   41.775   0.0000   0.0000  652.886   41.775  ?   ?   238.442   7.6524 0.000000 7.652441 
1 1 1   -1    5   10 o  144.600   6.3020  240.255   20.840   0.0000   0.0000  240.255   20.840  ?   ?   144.600   6.3020 0.000000 6.301989 
1 1 1   -1    5   11 o  144.292   8.6518  239.730   28.487   0.0000   0.0000  239.730   28.487  ?   ?   144.292   8.6518 0.000000 8.651801 
1 1 1   -1    5   12 o  117.401   6.0274  158.459   16.167   0.0000   0.0000  158.459   16.167  ?   ?   117.401   6.0274 0.000000 6.027365 
1 1 1   -1    5   13 o  670.340   15.978  5161.42  245.539   0.0000   0.0000  5161.42  245.539  ?   ?   670.340   15.978 0.000000 15.97816 
1 1 1   -1    5   14 o  396.452   10.311  1804.09   93.629   0.0000   0.0000  1804.09   93.629  ?   ?   396.452   10.311 0.000000 10.31070 
1 1 1   -1    5   15 f  427.744   8.9743  2098.27   88.000  1797.36  152.699  2247.90  107.679  395.267   16.891  442.687   10.611 -47.41974 19.94697 
1 1 1   -1    5   16 o  169.141   6.8098  328.554   26.351  409.467   36.725  242.695   37.831  188.769   8.5085  144.995   11.475 43.77328 14.28509 
1 1 1   -1    5   17 o  509.642   17.877  2987.72  208.539  2987.72  208.539   0.0000   0.0000  509.642   17.877  ?   ?  0.000000 17.87704 
1 1 1   -1    5   18 o  272.270   8.0692  850.904   50.309  833.688   72.037  867.296   70.291  269.287   11.697  274.706   11.185 -5.418640 16.18422 
1 1 1   -1    5   19 o  757.469   17.727  6596.59  307.823  6563.56  436.406  6629.30  434.257  753.971   25.284  757.796   25.032 -3.824890 35.57930 
1 1 1   -1    5   20 o  762.542   17.879  6690.10  312.543  6491.67  443.083  6886.62  440.931  749.183   25.837  771.893   24.951 -22.71014 35.91819 
1 1 1   -1    5   21 o  170.682   9.1161  335.293   35.540   0.0000   0.0000  335.293   35.540  ?   ?   170.682   9.1161 0.000000 9.116123 
1 1 1   -1    5   22 o  265.873   11.117  813.634   67.610   0.0000   0.0000  813.634   67.610  ?   ?   265.873   11.117 0.000000 11.11721 
1 1 1   -1    5   23 o  417.595   10.688  2005.83  102.230  2109.72  145.673  1905.02  143.501  427.589   14.884  406.185   15.439 21.40399 21.44517 
1 1 1   -1    5   24 o  306.864   12.437  1086.19   87.309  1086.19   87.309   0.0000   0.0000  306.864   12.437  ?   ?  0.000000 12.43699 
1 1 1   -1    5   25 o  157.105   6.3809  283.793   22.933  294.729   33.184  273.795   31.730  159.857   9.0926  154.064   9.0236 5.793304 12.81020 
1 1 1   -1    5   26 o  138.103   6.2013  219.408   19.583  193.721   28.419  242.633   27.023  129.393   9.6502  145.061   8.1590 -15.66765 12.63704 
1 1 1   -1    5   27 o  308.259   8.7031  1094.03   61.440  1093.89   87.923  1094.17   85.891  307.516   12.498  307.621   12.204 -0.1052246 17.46810 
1 1 1   -1    5   28 o  274.422   8.1423  867.215   51.166  838.127   73.371  894.752   71.389  269.061   11.925  278.175   11.218 -9.114197 16.37204 
1 1 1   -1    5   29 o  133.646   6.1947  205.684   18.928  219.685   27.399  192.905   26.178  137.825   8.7165  129.091   8.9003 8.734741 12.45762 
1 1 1   -1    5   30 o   84.493   8.9158   83.209   17.009   83.209   17.009   0.0000   0.0000   84.493   8.9158  ?   ?  0.000000 8.915833 
1 1 1   -1    5   31 o  366.381   10.291  1553.17   86.346  1645.84  118.938  1449.89  125.556  375.756   13.831  351.842   15.605 23.91470 20.85242 
1 1 1   -1    5   32 o  171.287   7.0999  338.407   27.818   0.0000   0.0000  338.407   27.818  ?   ?   171.287   7.0999 0.000000 7.099859 
1 1 1   -1    5   33 o  141.758   6.7782  231.954   21.963   0.0000   0.0000  231.954   21.963  ?   ?   141.758   6.7782 0.000000 6.778173 
1 1 1   -1    5   34 o  250.947   8.0541  728.038   46.274   0.0000   0.0000  728.038   46.274  ?   ?   250.947   8.0541 0.000000 8.054140 
1 1 1   -1    5   35 o  174.959   9.6216  356.534   38.442   0.0000   0.0000  356.534   38.442  ?   ?   174.959   9.6216 0.000000 9.621568 
1 1 1   -1    5   36 f   91.059   9.7570   97.688   20.050   0.0000   0.0000   97.688   20.050  ?   ?    91.059   9.7570 0.000000 9.756980 
1 1 1   -1    5   37 o  165.635   7.4015  318.981   28.033   0.0000   0.0000  318.981   28.033  ?   ?   165.635   7.4015 0.000000 7.401544 
1 1 1   -1    5   38 o  222.982   8.1916  581.519   41.802   0.0000   0.0000  581.519   41.802  ?   ?   222.982   8.1916 0.000000 8.191562 
1 1 1   -1    5   39 o   33.281   10.114   13.271   8.3971   0.0000   0.0000   13.271   8.3971  ?   ?    33.281   10.114 0.000000 10.11357 
1 1 1   -1    5   40 o   50.956   8.6301   31.451   9.7218   0.0000   0.0000   31.451   9.7218  ?   ?    50.956   8.6301 0.000000 8.630146 
1 1 1   -1    5   41 o   57.136   8.5013   39.514   10.796   0.0000   0.0000   39.514   10.796  ?   ?    57.136   8.5013 0.000000 8.501334 
1 1 1   -1    5   42 o   28.288   9.7970   8.9946   7.7427   0.0000   0.0000   8.9946   7.7427  ?   ?    28.288   9.7970 0.000000 9.796953 
1 1 1   -1    5   43 o   43.405   15.611   23.784   19.805   0.0000   0.0000   23.784   19.805  ?   ?    43.405   15.611 0.000000 15.61093 
1 1 1   -1    5   44 o   50.562   16.397   36.012   21.723   0.0000   0.0000   36.012   21.723  ?   ?    50.562   16.397 0.000000 16.39726 
1 1 1   -1    5   45 o   41.443   10.121   22.238   9.5313   0.0000   0.0000   22.238   9.5313  ?   ?    41.443   10.121 0.000000 10.12119 
1 1 1   -1    5   46 o   61.438   8.9471   47.400   12.232   0.0000   0.0000   47.400   12.232  ?   ?    61.438   8.9471 0.000000 8.947132 
1 1 1   -1    6    1 o  905.268   20.785  9422.95  431.356  9664.34  610.142  9181.75  609.918  914.954   29.126  891.626   29.882 23.32758 41.72832 
1 1 1   -1    6    2 o  326.305   8.7875  1222.01   65.674  1190.93   93.323  1252.50   92.438  321.900   12.671  330.157   12.234 -8.257141 17.61359 
1 1 1   -1    6    3 o  658.560   15.489  4980.26  233.846  5159.49  331.857  4803.48  329.573  669.378   21.655  645.756   22.296 23.62207 31.08145 
1 1 1   -1    6    4 o  1345.78   43.846 21103.67  1350.91 21103.67  1350.91   0.0000   0.0000  1345.78   43.846  ?   ?  0.000000 43.84639 
1 1 1   -1    6    5 o  242.276   11.239  675.003   62.250  675.003   62.250   0.0000   0.0000  242.276   11.239  ?   ?  0.000000 11.23866 
1 1 1   -1    6    6 o  839.799   28.003  8156.16  538.359  8156.16  538.359   0.0000   0.0000  839.799   28.003  ?   ?  0.000000 28.00303 
1 1 1   -1    6    7 o  448.414   16.363  2315.03  167.923  2315.03  167.923   0.0000   0.0000  448.414   16.363  ?   ?  0.000000 16.36294 
1 1 1   -1    6    9 o  468.814   16.615  2532.49  178.279   0.0000   0.0000  2532.49  178.279  ?   ?   468.814   16.615 0.000000 16.61456 
1 1 1   -1    6   10 o  371.353   14.364  1587.48  122.054   0.0000   0.0000  1587.48  122.054  ?   ?   371.353   14.364 0.000000 14.36440 
1 1 1   -1    6   11 o  1247.90   28.912 18021.72  827.102   0.0000   0.0000 18021.72  827.102  ?   ?   1247.90   28.912 0.000000 28.91222 
1 1 1   -1    6   12 o  251.324   7.7943  725.094   44.853   0.0000   0.0000  725.094   44.853  ?   ?   251.324   7.7943 0.000000 7.794342 
1 1 1   -1    6   13 o  852.222   19.805  8349.04  386.932   0.0000   0.0000  8349.04  386.932  ?   ?   852.222   19.805 0.000000 19.80537 
1 1 1   -1    6   14 o  575.919   14.134  3806.80  186.604   0.0000   0.0000  3806.80  186.604  ?   ?   575.919   14.134 0.000000 14.13381 
1 1 1   -1    6   15 o  564.260   13.578  3653.78  175.638   0.0000   0.0000  3653.78  175.638  ?   ?   564.260   13.578 0.000000 13.57813 
1 1 1   -1    6   16 o  1144.71   26.257 15090.99  689.029   0.0000   0.0000 15090.99  689.029  ?   ?   1144.71   26.257 0.000000 26.25680 
1 1 1   -1    6   17 o  235.720   11.166  638.915   60.164   0.0000   0.0000  638.915   60.164  ?   ?   235.720   11.166 0.000000 11.16555 
1 1 1   -1    6   18 o  350.569   13.853  1413.23  111.111   0.0000   0.0000  1413.23  111.111  ?   ?   350.569   13.853 0.000000 13.85291 
1 1 1   -1    6   19 o  663.825   15.987  5064.35  243.288   0.0000   0.0000  5064.35  243.288  ?   ?   663.825   15.987 0.000000 15.98703 
1 1 1   -1    6   20 o  462.432   11.904  2457.18  126.087   0.0000   0.0000  2457.18  126.087  ?   ?   462.432   11.904 0.000000 11.90380 
1 1 1   -1    6   21 o  202.771   7.1878  472.280   33.359   0.0000   0.0000  472.280   33.359  ?   ?   202.771   7.1878 0.000000 7.187829 
1 1 1   -1    6   22 o  304.406   12.065  1067.08   84.026   0.0000   0.0000  1067.08   84.026  ?   ?   304.406   12.065 0.000000 12.06490 
1 1 1   -1    6   23 o  388.901   14.315  1745.33  127.410   0.0000   0.0000  1745.33  127.410  ?   ?   388.901   14.315 0.000000 14.31547 
1 1 1   -1    6   24 o  193.009   7.0862  428.255   31.301   0.0000   0.0000  428.255   31.301  ?   ?   193.009   7.0862 0.000000 7.086228 
1 1 1   -1    6   25 o  123.030   6.3853  174.230   17.947   0.0000   0.0000  174.230   17.947  ?   ?   123.030   6.3853 0.000000 6.385320 
1 1 1   -1    6   26 o  414.170   10.999  1977.96  104.339   0.0000   0.0000  1977.96  104.339  ?   ?   414.170   10.999 0.000000 10.99900 
1 1 1   -1    6   27 o  431.993   11.345  2154.33  112.251   0.0000   0.0000  2154.33  112.251  ?   ?   431.993   11.345 0.000000 11.34468 
1 1 1   -1    6   28 f  124.829   6.4238  179.514   18.321   0.0000   0.0000  179.514   18.321  ?   ?   124.829   6.4238 0.000000 6.423810 
1 1 1   -1    6   30 o  490.193   12.716  2789.73  142.777   0.0000   0.0000  2789.73  142.777  ?   ?   490.193   12.716 0.000000 12.71620 
1 1 1   -1    6   31 o  173.572   11.057  350.192   43.769   0.0000   0.0000  350.192   43.769  ?   ?   173.572   11.057 0.000000 11.05742 
1 1 1   -1    6   32 o  152.332   10.890  270.225   37.780   0.0000   0.0000  270.225   37.780  ?   ?   152.332   10.890 0.000000 10.89045 
1 1 1   -1    6   33 o   96.891   6.6067  108.601   14.587   0.0000   0.0000  108.601   14.587  ?   ?    96.891   6.6067 0.000000 6.606726 
1 1 1   -1    6   34 o  356.438   10.091  1475.29   82.369   0.0000   0.0000  1475.29   82.369  ?   ?   356.438   10.091 0.000000 10.09066 
1 1 1   -1    6   35 o  196.760   12.049  454.849   54.086   0.0000   0.0000  454.849   54.086  ?   ?   196.760   12.049 0.000000 12.04871 
1 1 1   -1    6   36 o   98.220   8.8744  113.068   19.767   0.0000   0.0000  113.068   19.767  ?   ?    98.220   8.8744 0.000000 8.874352 
1 1 1   -1    6   37 o  159.514   9.2862  298.586   33.811   0.0000   0.0000  298.586   33.811  ?   ?   159.514   9.2862 0.000000 9.286230 
1 1 1   -1    6   38 o   79.848   7.5357   74.919   13.631   0.0000   0.0000   74.919   13.631  ?   ?    79.848   7.5357 0.000000 7.535730 
1 1 1   -1    6   39 o   73.385   7.7406   63.705   12.826   0.0000   0.0000   63.705   12.826  ?   ?    73.385   7.7406 0.000000 7.740645 
1 1 1   -1    6   40 o   79.696   7.5752   75.209   13.674   0.0000   0.0000   75.209   13.674  ?   ?    79.696   7.5752 0.000000 7.575162 
1 1 1   -1    6   41 o   31.887   10.249   12.134   8.4996   0.0000   0.0000   12.134   8.4996  ?   ?    31.887   10.249 0.000000 10.24945 
1 1 1   -1    6   42 o   90.306   7.6139   97.372   15.616   0.0000   0.0000   97.372   15.616  ?   ?    90.306   7.6139 0.000000 7.613921 
1 1 1   -1    6   43 f   42.308   9.5195   22.537   9.0090   0.0000   0.0000   22.537   9.0090  ?   ?    42.308   9.5195 0.000000 9.519502 
1 1 1   -1    6   44 o   33.847   14.214   7.3187   18.656   0.0000   0.0000   7.3187   18.656  ?   ?    33.847   14.214 0.000000 14.21436 
1 1 1   -1    6   45 o   40.939   15.615   21.218   20.352   0.0000   0.0000   21.218   20.352  ?   ?    40.939   15.615 0.000000 15.61520 
1 1 1   -1    7    1 o  922.031   21.150  9778.24  447.042  9320.45  632.072 10236.45  632.355  897.952   30.751  941.441   29.336 -43.48932 42.49942 
1 1 1   -1    7    2 o  228.079   7.0452  597.071   36.792  607.889   52.198  586.389   51.868  229.987   9.9237  225.868   10.042 4.118774 14.11830 
1 1 1   -1    7    3 o  1089.09   24.900 13666.79  621.672 13466.95  880.012 13865.88  878.344  1077.59   35.673  1093.66   35.079 -16.07019 50.03078 
1 1 1   -1    7    4 o  524.404   12.785  3156.82  153.693  3107.55  219.001  3204.64  215.744  519.557   18.416  527.687   17.860 -8.130920 25.65444 
1 1 1   -1    7    5 o  443.940   16.134  2267.97  163.928  2267.97  163.928   0.0000   0.0000  443.940   16.134  ?   ?  0.000000 16.13438 
1 1 1   -1    7    6 o  350.036   13.858  1409.76  110.980  1409.76  110.980   0.0000   0.0000  350.036   13.858  ?   ?  0.000000 13.85773 
1 1 1   -1    7    8 o  833.421   27.836  8059.99  531.078  8059.99  531.078   0.0000   0.0000  833.421   27.836  ?   ?  0.000000 27.83584 
1 1 1   -1    7    9 o  441.736   16.077  2247.61  162.528  2247.61  162.528   0.0000   0.0000  441.736   16.077  ?   ?  0.000000 16.07652 
1 1 1   -1    7   11 o  692.054   16.070  5503.73  254.952   0.0000   0.0000  5503.73  254.952  ?   ?   692.054   16.070 0.000000 16.07010 
1 1 1   -1    7   12 o  422.300   10.753  2047.35  104.019   0.0000   0.0000  2047.35  104.019  ?   ?   422.300   10.753 0.000000 10.75339 
1 1 1   -1    7   13 o  322.750   8.9963  1195.57   66.498   0.0000   0.0000  1195.57   66.498  ?   ?   322.750   8.9963 0.000000 8.996337 
1 1 1   -1    7   14 o  312.272   8.8993  1119.19   63.642   0.0000   0.0000  1119.19   63.642  ?   ?   312.272   8.8993 0.000000 8.899270 
1 1 1   -1    7   15 o  446.363   11.371  2287.17  116.258   0.0000   0.0000  2287.17  116.258  ?   ?   446.363   11.371 0.000000 11.37071 
1 1 1   -1    7   16 o   85.150   6.0764   83.552   11.783   0.0000   0.0000   83.552   11.783  ?   ?    85.150   6.0764 0.000000 6.076398 
1 1 1   -1    7   17 o  694.240   16.800  5536.92  267.381   0.0000   0.0000  5536.92  267.381  ?   ?   694.240   16.800 0.000000 16.80048 
1 1 1   -1    7   18 o  630.456   21.732  4581.39  313.617   0.0000   0.0000  4581.39  313.617  ?   ?   630.456   21.732 0.000000 21.73176 
1 1 1   -1    7   19 o  329.318   13.502  1247.69  101.718   0.0000   0.0000  1247.69  101.718  ?   ?   329.318   13.502 0.000000 13.50229 
1 1 1   -1    7   20 o   78.286   6.1110   70.712   10.880   0.0000   0.0000   70.712   10.880  ?   ?    78.286   6.1110 0.000000 6.111027 
1 1 1   -1    7   21 o  344.138   9.5657  1360.81   75.392   0.0000   0.0000  1360.81   75.392  ?   ?   344.138   9.5657 0.000000 9.565675 
1 1 1   -1    7   22 o  296.373   8.7574  1009.47   59.434   0.0000   0.0000  1009.47   59.434  ?   ?   296.373   8.7574 0.000000 8.757390 
1 1 1   -1    7   23 o   71.419   6.2036   58.968   10.056   0.0000   0.0000   58.968   10.056  ?   ?    71.419   6.2036 0.000000 6.203573 
1 1 1   -1    7   24 o  436.126   15.661  2201.09  156.322   0.0000   0.0000  2201.09  156.322  ?   ?   436.126   15.661 0.000000 15.66089 
1 1 1   -1    7   25 o  499.705   17.544  2900.70  200.663   0.0000   0.0000  2900.70  200.663  ?   ?   499.705   17.544 0.000000 17.54404 
1 1 1   -1    7   26 f  318.840   9.2281  1170.72   67.379   0.0000   0.0000  1170.72   67.379  ?   ?   318.840   9.2281 0.000000 9.228119 
1 1 1   -1    7   27 o  237.154   7.8305  647.445   42.513   0.0000   0.0000  647.445   42.513  ?   ?   237.154   7.8305 0.000000 7.830537 
1 1 1   -1    7   29 o  292.530   8.7993  987.033   58.942   0.0000   0.0000  987.033   58.942  ?   ?   292.530   8.7993 0.000000 8.799299 
1 1 1   -1    7   30 o  332.439   9.3934  1276.41   71.515   0.0000   0.0000  1276.41   71.515  ?   ?   332.439   9.3934 0.000000 9.393352 
1 1 1   -1    7   31 o  312.624   9.3191  1129.43   66.713   0.0000   0.0000  1129.43   66.713  ?   ?   312.624   9.3191 0.000000 9.319100 
1 1 1   -1    7   32 o  250.006   12.584  729.008   71.888   0.0000   0.0000  729.008   71.888  ?   ?   250.006   12.584 0.000000 12.58362 
1 1 1   -1    7   33 o  280.105   13.333  918.693   85.366   0.0000   0.0000  918.693   85.366  ?   ?   280.105   13.333 0.000000 13.33261 
1 1 1   -1    7   34 o  140.962   12.237  233.732   39.151   0.0000   0.0000  233.732   39.151  ?   ?   140.962   12.237 0.000000 12.23668 
1 1 1   -1    7   35 f  116.465   7.2220  157.322   19.187   0.0000   0.0000  157.322   19.187  ?   ?   116.465   7.2220 0.000000 7.222047 
1 1 1   -1    7   36 o  234.355   8.1437  638.501   43.685   0.0000   0.0000  638.501   43.685  ?   ?   234.355   8.1437 0.000000 8.143700 
1 1 1   -1    7   37 o  120.135   7.0820  168.071   19.417   0.0000   0.0000  168.071   19.417  ?   ?   120.135   7.0820 0.000000 7.081996 
1 1 1   -1    7   38 o   89.622   8.9313   95.177   18.106   0.0000   0.0000   95.177   18.106  ?   ?    89.622   8.9313 0.000000 8.931278 
1 1 1   -1    7   39 o  149.263   9.3035  264.507   31.676   0.0000   0.0000  264.507   31.676  ?   ?   149.263   9.3035 0.000000 9.303501 
1 1 1   -1    7   40 o   68.011   15.105   60.196   22.937   0.0000   0.0000   60.196   22.937  ?   ?    68.011   15.105 0.000000 15.10472 
1 1 1   -1    7   41 f   71.830   7.8254   61.702   12.678   0.0000   0.0000   61.702   12.678  ?   ?    71.830   7.8254 0.000000 7.825377 
1 1 1   -1    7   42 o   81.241   7.6471   78.994   14.074   0.0000   0.0000   78.994   14.074  ?   ?    81.241   7.6471 0.000000 7.647083 
1 1 1   -1    7   43 o   16.535   7.3975  -2.1233   5.7557   0.0000   0.0000  -2.1233   5.7557  ?   ?    16.535   7.3975 0.000000 7.397504 
1 1 1   -1    7   44 o   16.590   7.4582  -2.3944   5.9291   0.0000   0.0000  -2.3944   5.9291  ?   ?    16.590   7.4582 0.000000 7.458185 
1 1 1   -1    8    1 o  464.371   11.437  2474.54  121.749  2565.35  171.914  2383.17  172.446  472.298   15.901  455.134   16.555 17.16351 22.95458 
1 1 1   -1    8    2 o  278.540   7.8979  890.515   50.380  871.227   71.211  909.844   71.285  275.304   11.307  281.365   11.073 -6.061279 15.82640 
1 1 1   -1    8    3 o  1037.00   33.809 12477.20  802.662   0.0000   0.0000 12477.20  802.662  ?   ?   1037.00   33.809 0.000000 33.80920 
1 1 1   -1    8    4 o  486.650   17.057  2726.42  190.001  2726.42  190.001   0.0000   0.0000  486.650   17.057  ?   ?  0.000000 17.05734 
1 1 1   -1    8    5 o  800.604   18.544  7377.74  340.341  7602.22  483.410  7157.10  479.246  810.640   26.047  786.363   26.623 24.27710 37.24557 
1 1 1   -1    8    6 o  320.862   12.330  1184.26   90.527   0.0000   0.0000  1184.26   90.527  ?   ?   320.862   12.330 0.000000 12.33020 
1 1 1   -1    8    7 o  449.494   16.509  2328.18  169.829  2328.18  169.829   0.0000   0.0000  449.494   16.509  ?   ?  0.000000 16.50926 
1 1 1   -1    8    8 o  673.276   22.985  5240.29  354.246  5240.29  354.246   0.0000   0.0000  673.276   22.985  ?   ?  0.000000 22.98530 
1 1 1   -1    8   12 o  369.773   13.783  1571.53  116.635   0.0000   0.0000  1571.53  116.635  ?   ?   369.773   13.783 0.000000 13.78340 
1 1 1   -1    8   13 o  443.720   10.975  2258.51  111.636   0.0000   0.0000  2258.51  111.636  ?   ?   443.720   10.975 0.000000 10.97479 
1 1 1   -1    8   14 o  872.754   20.240  8753.86  404.942   0.0000   0.0000  8753.86  404.942  ?   ?   872.754   20.240 0.000000 20.23958 
1 1 1   -1    8   15 o  453.220   11.288  2356.51  117.281   0.0000   0.0000  2356.51  117.281  ?   ?   453.220   11.288 0.000000 11.28805 
1 1 1   -1    8   16 o  393.655   10.556  1779.01   95.171   0.0000   0.0000  1779.01   95.171  ?   ?   393.655   10.556 0.000000 10.55561 
1 1 1   -1    8   17 o  669.441   16.133  5148.30  247.584   0.0000   0.0000  5148.30  247.584  ?   ?   669.441   16.133 0.000000 16.13286 
1 1 1   -1    8   18 o  186.367   6.9517  398.861   29.648   0.0000   0.0000  398.861   29.648  ?   ?   186.367   6.9517 0.000000 6.951677 
1 1 1   -1    8   19 o  847.045   19.981  8264.64  387.996   0.0000   0.0000  8264.64  387.996  ?   ?   847.045   19.981 0.000000 19.98123 
1 1 1   -1    8   20 o  609.468   21.261  4293.38  296.594   0.0000   0.0000  4293.38  296.594  ?   ?   609.468   21.261 0.000000 21.26073 
1 1 1   -1    8   21 o  313.347   13.278  1131.47   95.162   0.0000   0.0000  1131.47   95.162  ?   ?   313.347   13.278 0.000000 13.27769 
1 1 1   -1    8   22 o  467.351   11.897  2514.11  127.353   0.0000   0.0000  2514.11  127.353  ?   ?   467.351   11.897 0.000000 11.89654 
1 1 1   -1    8   23 o  409.535   10.564  1930.27   99.100   0.0000   0.0000  1930.27   99.100  ?   ?   409.535   10.564 0.000000 10.56446 
1 1 1   -1    8   24 o  121.327   6.3958  169.445   17.726   0.0000   0.0000  169.445   17.726  ?   ?   121.327   6.3958 0.000000 6.395848 
1 1 1   -1    8   25 o  345.701   13.160  1381.68  104.099   0.0000   0.0000  1381.68  104.099  ?   ?   345.701   13.160 0.000000 13.15954 
1 1 1   -1    8   26 o  232.834   10.358  625.764   55.150   0.0000   0.0000  625.764   55.150  ?   ?   232.834   10.358 0.000000 10.35830 
1 1 1   -1    8   28 o   70.607   6.3437   57.749   10.159   0.0000   0.0000   57.749   10.159  ?   ?    70.607   6.3437 0.000000 6.343662 
1 1 1   -1    8   29 f  283.838   8.6700  929.278   56.348   0.0000   0.0000  929.278   56.348  ?   ?   283.838   8.6700 0.000000 8.670017 
1 1 1   -1    8   30 o  148.207   6.7797  253.211   22.974   0.0000   0.0000  253.211   22.974  ?   ?   148.207   6.7797 0.000000 6.779732 
1 1 1   -1    8   31 o  205.523   7.5013  487.175   35.283   0.0000   0.0000  487.175   35.283  ?   ?   205.523   7.5013 0.000000 7.501266 
1 1 1   -1    8   32 o  126.064   6.7149  183.484   19.336   0.0000   0.0000  183.484   19.336  ?   ?   126.064   6.7149 0.000000 6.714936 
1 1 1   -1    8   33 o  122.857   7.1957  174.596   20.178   0.0000   0.0000  174.596   20.178  ?   ?   122.857   7.1957 0.000000 7.195714 
1 1 1   -1    8   34 o  218.252   12.738  559.685   63.453   0.0000   0.0000  559.685   63.453  ?   ?   218.252   12.738 0.000000 12.73758 
1 1 1   -1    8   35 o  257.592   13.531  785.546   79.625   0.0000   0.0000  785.546   79.625  ?   ?   257.592   13.531 0.000000 13.53143 
1 1 1   -1    8   36 o  149.785   7.2567  260.587   24.843   0.0000   0.0000  260.587   24.843  ?   ?   149.785   7.2567 0.000000 7.256703 
1 1 1   -1    8   37 o   30.139   13.077  -1.2343   16.739   0.0000   0.0000  -1.2343   16.739  ?   ?    30.139   13.077 0.000000 13.07685 
1 1 1   -1    8   38 o   98.805   7.2472  114.372   16.301   0.0000   0.0000  114.372   16.301  ?   ?    98.805   7.2472 0.000000 7.247200 
1 1 1   -1    8   39 o  116.167   8.9198  160.297   23.572   0.0000   0.0000  160.297   23.572  ?   ?   116.167   8.9198 0.000000 8.919837 
1 1 1   -1    8   40 o   59.912   9.5240   43.773   12.643   0.0000   0.0000   43.773   12.643  ?   ?    59.912   9.5240 0.000000 9.523965 
1 1 1   -1    8   41 o   65.038   8.1614   50.940   11.901   0.0000   0.0000   50.940   11.901  ?   ?    65.038   8.1614 0.000000 8.161411 
1 1 1   -1    8   42 o   24.583   9.1535   5.8769   6.9000   0.0000   0.0000   5.8769   6.9000  ?   ?    24.583   9.1535 0.000000 9.153523 
1 1 1   -1    8   43 o   84.467   7.8338   85.880   14.996   0.0000   0.0000   85.880   14.996  ?   ?    84.467   7.8338 0.000000 7.833804 
1 1 1   -1    8   44 o   56.482   8.8975   39.672   11.140   0.0000   0.0000   39.672   11.140  ?   ?    56.482   8.8975 0.000000 8.897533 
1 1 1   -1    9    1 o  381.253   9.7825  1668.83   85.429  1562.82  120.422  1776.24  121.212  368.585   14.279  393.056   13.472 -24.47107 19.63108 
1 1 1   -1    9    2 o  189.240   6.4503  411.149   27.942  383.129   39.346  439.657   39.688  182.493   9.4371  195.564   8.8758 -13.07048 12.95522 
1 1 1   -1    9    3 o  569.627   19.360  3740.06  252.443  3740.06  252.443   0.0000   0.0000  569.627   19.360  ?   ?  0.000000 19.36003 
1 1 1   -1    9    4 o  213.798   6.8886  524.810   33.718  534.157   48.112  515.788   47.269  215.517   9.7635  211.771   9.7629 3.745926 13.80726 
1 1 1   -1    9    5 o  491.807   12.100  2778.14  136.419  2747.46  194.348  2807.93  191.536  488.244   17.392  493.663   16.950 -5.418488 24.28501 
1 1 1   -1    9    6 o  536.583   18.742  3321.21  230.194  3321.21  230.194   0.0000   0.0000  536.583   18.742  ?   ?  0.000000 18.74238 
1 1 1   -1    9    7 o  381.572   9.9453  1672.31   86.920  1765.14  125.606  1587.01  120.406  391.637   14.013  371.306   14.172 20.33109 19.92975 
1 1 1   -1    9    8 o  120.197   9.2279  166.749   25.233  166.749   25.233   0.0000   0.0000  120.197   9.2279  ?   ?  0.000000 9.227935 
1 1 1   -1    9   10 o  850.818   28.255  8364.29  550.338  8364.29  550.338   0.0000   0.0000  850.818   28.255  ?   ?  0.000000 28.25508 
1 1 1   -1    9   12 o  251.511   10.800  726.967   62.127   0.0000   0.0000  726.967   62.127  ?   ?   251.511   10.800 0.000000 10.80032 
1 1 1   -1    9   13 o  557.190   13.451  3562.70  171.811   0.0000   0.0000  3562.70  171.811  ?   ?   557.190   13.451 0.000000 13.45080 
1 1 1   -1    9   15 o  227.838   10.248  596.662   53.389   0.0000   0.0000  596.662   53.389  ?   ?   227.838   10.248 0.000000 10.24792 
1 1 1   -1    9   16 o  939.455   21.836 10155.31  470.272   0.0000   0.0000 10155.31  470.272  ?   ?   939.455   21.836 0.000000 21.83602 
1 1 1   -1    9   17 o   93.459   6.0760  100.575   12.947   0.0000   0.0000  100.575   12.947  ?   ?    93.459   6.0760 0.000000 6.076010 
1 1 1   -1    9   18 o  332.201   9.3122  1267.17   70.848   0.0000   0.0000  1267.17   70.848  ?   ?   332.201   9.3122 0.000000 9.312231 
1 1 1   -1    9   19 o  471.568   12.075  2555.80  130.433   0.0000   0.0000  2555.80  130.433  ?   ?   471.568   12.075 0.000000 12.07538 
1 1 1   -1    9   20 o  844.749   20.198  8239.70  391.139   0.0000   0.0000  8239.70  391.139  ?   ?   844.749   20.198 0.000000 20.19778 
1 1 1   -1    9   21 o  707.601   24.315  5822.40  393.832   0.0000   0.0000  5822.40  393.832  ?   ?   707.601   24.315 0.000000 24.31475 
1 1 1   -1    9   22 o  264.295   12.267  805.691   74.119   0.0000   0.0000  805.691   74.119  ?   ?   264.295   12.267 0.000000 12.26672 
1 1 1   -1    9   23 o  547.761   13.428  3459.53  168.618   0.0000   0.0000  3459.53  168.618  ?   ?   547.761   13.428 0.000000 13.42803 
1 1 1   -1    9   24 o   85.888   6.2056   85.119   12.136   0.0000   0.0000   85.119   12.136  ?   ?    85.888   6.2056 0.000000 6.205647 
1 1 1   -1    9   25 o  412.748   10.853  1964.13  102.604   0.0000   0.0000  1964.13  102.604  ?   ?   412.748   10.853 0.000000 10.85322 
1 1 1   -1    9   27 o  262.674   11.064  797.915   66.474   0.0000   0.0000  797.915   66.474  ?   ?   262.674   11.064 0.000000 11.06388 
1 1 1   -1    9   28 o  228.304   10.276  602.837   53.642   0.0000   0.0000  602.837   53.642  ?   ?   228.304   10.276 0.000000 10.27567 
1 1 1   -1    9   29 o  172.992   7.0482  344.849   27.893   0.0000   0.0000  344.849   27.893  ?   ?   172.992   7.0482 0.000000 7.048249 
1 1 1   -1    9   30 o  176.637   11.352  362.798   45.726   0.0000   0.0000  362.798   45.726  ?   ?   176.637   11.352 0.000000 11.35228 
1 1 1   -1    9   31 o  142.662   6.7940  234.780   22.156   0.0000   0.0000  234.780   22.156  ?   ?   142.662   6.7940 0.000000 6.793960 
1 1 1   -1    9   32 o  157.419   7.2838  286.205   26.214   0.0000   0.0000  286.205   26.214  ?   ?   157.419   7.2838 0.000000 7.283841 
1 1 1   -1    9   33 o  196.626   7.6943  446.874   34.615   0.0000   0.0000  446.874   34.615  ?   ?   196.626   7.6943 0.000000 7.694295 
1 1 1   -1    9   34 o   70.087   7.6116   57.417   12.033   0.0000   0.0000   57.417   12.033  ?   ?    70.087   7.6116 0.000000 7.611579 
1 1 1   -1    9   35 o  150.663   7.2889  263.231   25.100   0.0000   0.0000  263.231   25.100  ?   ?   150.663   7.2889 0.000000 7.288936 
1 1 1   -1    9   36 o  107.745   12.823  139.695   31.052   0.0000   0.0000  139.695   31.052  ?   ?   107.745   12.823 0.000000 12.82318 
1 1 1   -1    9   37 o  152.153   12.729  278.952   43.994   0.0000   0.0000  278.952   43.994  ?   ?   152.153   12.729 0.000000 12.72927 
1 1 1   -1    9   38 o  133.788   7.2570  209.415   22.174   0.0000   0.0000  209.415   22.174  ?   ?   133.788   7.2570 0.000000 7.257043 
1 1 1   -1    9   39 o  102.207   7.2461  122.848   16.868   0.0000   0.0000  122.848   16.868  ?   ?   102.207   7.2461 0.000000 7.246144 
1 1 1   -1    9   40 o   30.763   9.7572   11.265   7.7229   0.0000   0.0000   11.265   7.7229  ?   ?    30.763   9.7572 0.000000 9.757234 
1 1 1   -1    9   42 o   20.437   8.6640   0.7833   7.0373   0.0000   0.0000   0.7833   7.0373  ?   ?    20.437   8.6640 0.000000 8.664041 
1 1 1   -1    9   43 o  111.723   7.9402  150.149   20.204   0.0000   0.0000  150.149   20.204  ?   ?   111.723   7.9402 0.000000 7.940170 
1 1 1   -1   10    1 o  815.193   26.906  7696.65  502.131   0.0000   0.0000  7696.65  502.131  ?   ?   815.193   26.906 0.000000 26.90626 
1 1 1   -1   10    2 o  348.245   12.972  1395.22  103.375  1395.22  103.375   0.0000   0.0000  348.245   12.972  ?   ?  0.000000 12.97155 
1 1 1   -1   10    3 o  312.887   8.5419  1124.13   61.212  1158.18   86.428  1089.85   86.706  317.334   11.902  307.779   12.314 9.555023 17.12534 
1 1 1   -1   10    4 o  196.959   6.6374  445.444   29.926  421.342   42.501  469.145   42.146  191.348   9.7207  201.982   9.1256 -10.63376 13.33303 
1 1 1   -1   10    5 f  199.390   9.4065  457.293   42.875   0.0000   0.0000  457.293   42.875  ?   ?   199.390   9.4065 0.000000 9.406518 
1 1 1   -1   10    6 o  670.186   15.739  5165.97  241.814  5410.46  343.826  4926.68  340.156  684.410   21.942  652.871   22.762 31.53967 31.61637 
1 1 1   -1   10    7 o  215.635   7.1602  533.899   35.346  491.034   51.950  570.845   48.230  206.530   11.012  222.841   9.4627 -16.31091 14.51947 
1 1 1   -1   10    8 o  213.621   10.666  524.995   52.069  524.995   52.069   0.0000   0.0000  213.621   10.666  ?   ?  0.000000 10.66633 
1 1 1   -1   10   16 o  286.538   12.585  944.229   82.468   0.0000   0.0000  944.229   82.468  ?   ?   286.538   12.585 0.000000 12.58527 
1 1 1   -1   10   17 o  269.195   8.3057  832.011   51.194   0.0000   0.0000  832.011   51.194  ?   ?   269.195   8.3057 0.000000 8.305700 
1 1 1   -1   10   18 f  668.704   22.987  5165.90  351.857   0.0000   0.0000  5165.90  351.857  ?   ?   668.704   22.987 0.000000 22.98685 
1 1 1   -1   10   19 f  290.988   11.673  974.249   77.709   0.0000   0.0000  974.249   77.709  ?   ?   290.988   11.673 0.000000 11.67296 
1 1 1   -1   10   20 o  168.954   6.7867  328.028   26.233   0.0000   0.0000  328.028   26.233  ?   ?   168.954   6.7867 0.000000 6.786707 
1 1 1   -1   10   21 o  715.446   24.605  5963.04  402.953   0.0000   0.0000  5963.04  402.953  ?   ?   715.446   24.605 0.000000 24.60511 
1 1 1   -1   10   22 o   72.145   6.0415   60.143   9.9002   0.0000   0.0000   60.143   9.9002  ?   ?    72.145   6.0415 0.000000 6.041477 
1 1 1   -1   10   23 o  141.382   10.277  231.175   33.080   0.0000   0.0000  231.175   33.080  ?   ?   141.382   10.277 0.000000 10.27651 
1 1 1   -1   10   24 o  326.158   13.851  1231.06  103.326   0.0000   0.0000  1231.06  103.326  ?   ?   326.158   13.851 0.000000 13.85071 
1 1 1   -1   10   25 o  494.766   12.512  2827.97  141.797   0.0000   0.0000  2827.97  141.797  ?   ?   494.766   12.512 0.000000 12.51172 
1 1 1   -1   10   26 o   71.102   7.9008   58.851   12.661   0.0000   0.0000   58.851   12.661  ?   ?    71.102   7.9008 0.000000 7.900824 
1 1 1   -1   10   27 o  132.794   6.6611  203.188   20.213   0.0000   0.0000  203.188   20.213  ?   ?   132.794   6.6611 0.000000 6.661110 
1 1 1   -1   10   28 o  182.418   9.3202  384.708   38.846   0.0000   0.0000  384.708   38.846  ?   ?   182.418   9.3202 0.000000 9.320218 
1 1 1   -1   10   29 o  298.201   11.994  1032.12   81.825   0.0000   0.0000  1032.12   81.825  ?   ?   298.201   11.994 0.000000 11.99403 
1 1 1   -1   10   30 o  159.232   11.160  295.035   40.479   0.0000   0.0000  295.035   40.479  ?   ?   159.232   11.160 0.000000 11.15999 
1 1 1   -1   10   31 o  180.329   7.3953  375.276   30.507   0.0000   0.0000  375.276   30.507  ?   ?   180.329   7.3953 0.000000 7.395310 
1 1 1   -1   10   32 o  275.938   8.7769  880.815   55.450   0.0000   0.0000  880.815   55.450  ?   ?   275.938   8.7769 0.000000 8.776878 
1 1 1   -1   10   33 o   97.161   7.0867  109.454   15.676   0.0000   0.0000  109.454   15.676  ?   ?    97.161   7.0867 0.000000 7.086744 
1 1 1   -1   10   34 o  185.210   7.6832  397.378   32.551   0.0000   0.0000  397.378   32.551  ?   ?   185.210   7.6832 0.000000 7.683218 
1 1 1   -1   10   35 o  104.450   7.1810  126.863   17.090   0.0000   0.0000  126.863   17.090  ?   ?   104.450   7.1810 0.000000 7.180965 
1 1 1   -1   10   36 o   75.601   7.3291   66.963   12.543   0.0000   0.0000   66.963   12.543  ?   ?    75.601   7.3291 0.000000 7.329104 
1 1 1   -1   10   37 o   60.842   7.8352   43.867   10.675   0.0000   0.0000   43.867   10.675  ?   ?    60.842   7.8352 0.000000 7.835201 
1 1 1   -1   10   38 o   84.849   13.808   89.887   25.935   0.0000   0.0000   89.887   25.935  ?   ?    84.849   13.808 0.000000 13.80762 
1 1 1   -1   10   39 o  102.073   13.355  130.038   30.502   0.0000   0.0000  130.038   30.502  ?   ?   102.073   13.355 0.000000 13.35546 
1 1 1   -1   10   40 o   14.766   6.8288  -4.2788   5.4439   0.0000   0.0000  -4.2788   5.4439  ?   ?    14.766   6.8288 0.000000 6.828758 
1 1 1   -1   10   41 o   22.718   10.670 -12.6079   14.134   0.0000   0.0000 -12.6079   14.134  ?   ?    22.718   10.670 0.000000 10.66952 
1 1 1   -1   10   42 o  105.741   7.9313  134.034   19.086   0.0000   0.0000  134.034   19.086  ?   ?   105.741   7.9313 0.000000 7.931302 
1 1 1   -1   11    2 o  274.946   11.197  869.554   70.425   0.0000   0.0000  869.554   70.425  ?   ?   274.946   11.197 0.000000 11.19663 
1 1 1   -1   11    3 o  422.562   10.641  2051.36  102.993  2053.21  145.365  2049.50  145.945  422.273   15.040  421.881   15.115 0.3917236 21.32312 
1 1 1   -1   11    4 o  478.689   16.721  2640.07  183.205   0.0000   0.0000  2640.07  183.205  ?   ?   478.689   16.721 0.000000 16.72061 
1 1 1   -1   11    5 o  247.847   7.4817  705.260   42.461  675.089   60.422  734.698   59.682  242.254   10.908  252.788   10.321 -10.53465 15.01648 
1 1 1   -1   11    6 o  464.611   11.522  2478.16  122.724  2554.10  174.715  2404.19  172.422  471.039   16.204  456.955   16.487 14.08417 23.11665 
1 1 1   -1   11    7 o  249.971   7.6016  717.303   43.510  762.260   63.199  676.795   59.991  257.508   10.729  242.610   10.814 14.89754 15.23334 
1 1 1   -1   11    8 o  222.739   7.2683  569.535   37.064  562.350   54.485  575.723   50.566  221.126   10.781  223.805   9.8801 -2.679108 14.62328 
1 1 1   -1   11    9 o  133.555   6.2438  204.957   19.064  168.725   29.085  232.247   25.242  120.812   10.609  142.100   7.7783 -21.28786 13.15524 
1 1 1   -1   11   10 o  395.341   15.136  1796.84  136.924  1796.84  136.924   0.0000   0.0000  395.341   15.136  ?   ?  0.000000 15.13602 
1 1 1   -1   11   11 o  466.656   16.967  2504.01  181.207  2504.01  181.207   0.0000   0.0000  466.656   16.967  ?   ?  0.000000 16.96689 
1 1 1   -1   11   12 o  429.774   15.823  2123.48  155.624  2123.48  155.624   0.0000   0.0000  429.774   15.823  ?   ?  0.000000 15.82264 
1 1 1   -1   11   17 o  1027.49   34.007 12279.75  799.919   0.0000   0.0000 12279.75  799.919  ?   ?   1027.49   34.007 0.000000 34.00706 
1 1 1   -1   11   18 o  753.874   25.593  6584.70  441.655   0.0000   0.0000  6584.70  441.655  ?   ?   753.874   25.593 0.000000 25.59266 
1 1 1   -1   11   19 o  226.028   7.6373  586.898   39.517   0.0000   0.0000  586.898   39.517  ?   ?   226.028   7.6373 0.000000 7.637347 
1 1 1   -1   11   20 o  420.358   15.129  2038.71  145.548   0.0000   0.0000  2038.71  145.548  ?   ?   420.358   15.129 0.000000 15.12853 
1 1 1   -1   11   21 o  358.858   14.510  1487.17  119.119   0.0000   0.0000  1487.17  119.119  ?   ?   358.858   14.510 0.000000 14.50964 
1 1 1   -1   11   22 o  201.010   7.2984  464.555   33.576   0.0000   0.0000  464.555   33.576  ?   ?   201.010   7.2984 0.000000 7.298407 
1 1 1   -1   11   23 o  167.700   6.9882  323.518   26.807   0.0000   0.0000  323.518   26.807  ?   ?   167.700   6.9882 0.000000 6.988175 
1 1 1   -1   11   26 o  131.808   6.3260  200.052   19.059   0.0000   0.0000  200.052   19.059  ?   ?   131.808   6.3260 0.000000 6.325995 
1 1 1   -1   11   27 o  272.107   8.5613  853.580   53.338   0.0000   0.0000  853.580   53.338  ?   ?   272.107   8.5613 0.000000 8.561251 
1 1 1   -1   11   28 o  178.010   7.2196  365.174   29.400   0.0000   0.0000  365.174   29.400  ?   ?   178.010   7.2196 0.000000 7.219555 
1 1 1   -1   11   29 o  230.456   7.9630  612.529   42.006   0.0000   0.0000  612.529   42.006  ?   ?   230.456   7.9630 0.000000 7.962964 
1 1 1   -1   11   30 o  173.364   9.3260  348.094   36.928   0.0000   0.0000  348.094   36.928  ?   ?   173.364   9.3260 0.000000 9.326042 
1 1 1   -1   11   31 o  104.597   8.6201  127.163   20.486   0.0000   0.0000  127.163   20.486  ?   ?   104.597   8.6201 0.000000 8.620059 
1 1 1   -1   11   32 o  185.454   7.4845  397.315   31.754   0.0000   0.0000  397.315   31.754  ?   ?   185.454   7.4845 0.000000 7.484453 
1 1 1   -1   11   33 o  161.905   11.907  307.741   43.883   0.0000   0.0000  307.741   43.883  ?   ?   161.905   11.907 0.000000 11.90652 
1 1 1   -1   11   34 o   46.281   8.7931   25.662   8.9881   0.0000   0.0000   25.662   8.9881  ?   ?    46.281   8.7931 0.000000 8.793063 
1 1 1   -1   11   35 o   71.785   7.6564   60.439   12.405   0.0000   0.0000   60.439   12.405  ?   ?    71.785   7.6564 0.000000 7.656433 
1 1 1   -1   11   36 f  160.089   7.5557  298.755   27.651   0.0000   0.0000  298.755   27.651  ?   ?   160.089   7.5557 0.000000 7.555711 
1 1 1   -1   11   37 o   49.578   8.9907   29.718   9.8422   0.0000   0.0000   29.718   9.8422  ?   ?    49.578   8.9907 0.000000 8.990716 
1 1 1   -1   11   38 o   68.939   14.777   60.806   22.652   0.0000   0.0000   60.806   22.652  ?   ?    68.939   14.777 0.000000 14.77736 
1 1 1   -1   11   39 o   75.540   14.602   73.442   24.371   0.0000   0.0000   73.442   24.371  ?   ?    75.540   14.602 0.000000 14.60159 
1 1 1   -1   11   40 o   65.244   14.939   56.265   21.861   0.0000   0.0000   56.265   21.861  ?   ?    65.244   14.939 0.000000 14.93898 
1 1 1   -1   11   41 o   80.668   14.546   85.781   25.910   0.0000   0.0000   85.781   25.910  ?   ?    80.668   14.546 0.000000 14.54611 
1 1 1   -1   12    1 o  248.994   7.4367  711.834   42.401  772.423   59.431  649.018   60.513  259.212   10.020  237.481   11.146 21.73085 14.98822 
1 1 1   -1   12    2 o  197.040   9.4558  446.596   42.588   0.0000   0.0000  446.596   42.588  ?   ?   197.040   9.4558 0.000000 9.455838 
1 1 1   -1   12    3 o  778.782   25.787  7019.78  459.751   0.0000   0.0000  7019.78  459.751  ?   ?   778.782   25.787 0.000000 25.78736 
1 1 1   -1   12    4 o  693.478   16.276  5530.03  258.750  5808.48  365.714  5250.93  366.143  709.334   22.519  674.129   23.729 35.20526 32.71349 
1 1 1   -1   12    5 o  139.930   5.9242  224.921   18.961  236.423   26.914  213.588   26.715  143.331   8.2257  136.182   8.6014 7.149094 11.90151 
1 1 1   -1   12    6 o  417.457   10.621  2000.94  101.556  1968.20  144.275  2033.08  142.977  413.651   15.241  420.460   14.857 -6.808167 21.28380 
1 1 1   -1   12    7 o  883.022   20.268  8967.37  410.273  9471.24  581.833  8469.08  578.609  905.681   28.057  856.037   29.529 49.64362 40.73282 
1 1 1   -1   12    8 o  332.312   9.0178  1267.46   68.634  1380.81   99.026  1162.68   95.214  346.663   12.481  318.025   13.088 28.63885 18.08506 
1 1 1   -1   12    9 f  976.203   22.377 10959.50  500.770 11164.47  711.001 10757.73  705.422  983.177   31.587  965.002   31.932 18.17450 44.91481 
1 1 1   -1   12   10 o  1526.58   49.674 27165.08  1736.07 27165.08  1736.07   0.0000   0.0000  1526.58   49.674  ?   ?  0.000000 49.67372 
1 1 1   -1   12   20 f  413.087   15.835  1971.56  149.674   0.0000   0.0000  1971.56  149.674  ?   ?   413.087   15.835 0.000000 15.83469 
1 1 1   -1   12   21 o  125.698   9.9623  182.788   28.472   0.0000   0.0000  182.788   28.472  ?   ?   125.698   9.9623 0.000000 9.962261 
1 1 1   -1   12   22 o  347.908   14.292  1399.89  113.744   0.0000   0.0000  1399.89  113.744  ?   ?   347.908   14.292 0.000000 14.29193 
1 1 1   -1   12   23 o  157.507   8.7684  286.134   31.536   0.0000   0.0000  286.134   31.536  ?   ?   157.507   8.7684 0.000000 8.768385 
1 1 1   -1   12   25 o  189.529   7.0587  413.412   30.616   0.0000   0.0000  413.412   30.616  ?   ?   189.529   7.0587 0.000000 7.058735 
1 1 1   -1   12   26 o   74.578   10.364   65.373   17.240   0.0000   0.0000   65.373   17.240  ?   ?    74.578   10.364 0.000000 10.36353 
1 1 1   -1   12   27 o  304.272   13.581  1076.69   94.492   0.0000   0.0000  1076.69   94.492  ?   ?   304.272   13.581 0.000000 13.58086 
1 1 1   -1   12   28 o  251.074   8.1242  726.909   46.699   0.0000   0.0000  726.909   46.699  ?   ?   251.074   8.1242 0.000000 8.124153 
1 1 1   -1   12   30 o  180.802   7.4099  377.206   30.647   0.0000   0.0000  377.206   30.647  ?   ?   180.802   7.4099 0.000000 7.409867 
1 1 1   -1   12   31 f   82.460   6.8369   78.848   12.808   0.0000   0.0000   78.848   12.808  ?   ?    82.460   6.8369 0.000000 6.836923 
1 1 1   -1   12   32 o  137.518   9.0050  219.778   28.232   0.0000   0.0000  219.778   28.232  ?   ?   137.518   9.0050 0.000000 9.004965 
1 1 1   -1   12   33 o   97.441   8.7804  110.905   19.403   0.0000   0.0000  110.905   19.403  ?   ?    97.441   8.7804 0.000000 8.780367 
1 1 1   -1   12   34 o   67.901   7.4359   53.992   11.385   0.0000   0.0000   53.992   11.385  ?   ?    67.901   7.4359 0.000000 7.435856 
1 1 1   -1   12   35 o   62.201   9.3762   46.182   12.955   0.0000   0.0000   46.182   12.955  ?   ?    62.201   9.3762 0.000000 9.376239 
1 1 1   -1   12   36 o   70.738   7.4450   58.847   11.892   0.0000   0.0000   58.847   11.892  ?   ?    70.738   7.4450 0.000000 7.445018 
1 1 1   -1   12   37 f   31.601   9.1641   12.030   7.0243   0.0000   0.0000   12.030   7.0243  ?   ?    31.601   9.1641 0.000000 9.164101 
1 1 1   -1   12   38 o   79.665   7.4069   74.928   13.372   0.0000   0.0000   74.928   13.372  ?   ?    79.665   7.4069 0.000000 7.406857 
1 1 1   -1   12   39 o  107.421   7.3439  136.234   17.976   0.0000   0.0000  136.234   17.976  ?   ?   107.421   7.3439 0.000000 7.343943 
1 1 1   -1   12   40 o   43.722   8.8548   23.599   8.5704   0.0000   0.0000   23.599   8.5704  ?   ?    43.722   8.8548 0.000000 8.854765 
1 1 1   -1   12   41 o   57.994   9.0573   41.317   11.648   0.0000   0.0000   41.317   11.648  ?   ?    57.994   9.0573 0.000000 9.057297 
1 1 1   -1   13    1 o  391.086   10.055  1756.47   90.069  1875.67  126.682  1634.61  128.084  403.826   13.704  376.833   14.856 26.99292 20.21141 
1 1 1   -1   13    2 o  969.419   31.766 10907.87  705.002   0.0000   0.0000 10907.87  705.002  ?   ?   969.419   31.766 0.000000 31.76629 
1 1 1   -1   13    3 o  338.234   9.0118  1313.35   69.814  1286.10   98.185  1341.22   99.287  334.434   12.830  341.545   12.703 -7.111053 18.05506 
1 1 1   -1   13    4 o  398.928   14.491  1830.19  132.300   0.0000   0.0000  1830.19  132.300  ?   ?   398.928   14.491 0.000000 14.49070 
1 1 1   -1   13    5 o  247.915   10.597  706.446   60.089   0.0000   0.0000  706.446   60.089  ?   ?   247.915   10.597 0.000000 10.59732 
1 1 1   -1   13    6 o  860.203   19.889  8507.14  392.201  8223.56  555.030  8789.96  554.282  843.882   28.732  872.708   27.741 -28.82599 39.93845 
1 1 1   -1   13    7 o  685.423   16.152  5394.77  253.798  5327.67  359.944  5461.11  357.915  680.114   23.120  688.648   22.703 -8.533569 32.40282 
1 1 1   -1   13    8 o  1407.41   31.943 22856.57  1030.62 23087.73  1459.41 22626.61  1455.65  1409.11   45.237  1394.80   45.586 14.31030 64.22211 
1 1 1   -1   13    9 o  245.596   7.6106  692.299   42.797  744.720   62.352  645.603   58.848  254.576   10.708  236.988   10.861 17.58742 15.25176 
1 1 1   -1   13   10 o  222.538   7.2831  568.455   37.105  642.340   54.769  505.776   50.446  236.429   10.129  209.719   10.526 26.70995 14.60786 
1 1 1   -1   13   11 o  1032.29   33.925 12326.71  801.736 12326.71  801.736   0.0000   0.0000  1032.29   33.925  ?   ?  0.000000 33.92505 
1 1 1   -1   13   24 o  420.309   11.204  2039.15  107.862   0.0000   0.0000  2039.15  107.862  ?   ?   420.309   11.204 0.000000 11.20442 
1 1 1   -1   13   25 o  262.972   8.2946  796.595   49.942   0.0000   0.0000  796.595   49.942  ?   ?   262.972   8.2946 0.000000 8.294633 
1 1 1   -1   13   26 o  381.761   14.290  1695.07  124.838   0.0000   0.0000  1695.07  124.838  ?   ?   381.761   14.290 0.000000 14.28965 
1 1 1   -1   13   27 o  299.650   8.9251  1036.00   61.241   0.0000   0.0000  1036.00   61.241  ?   ?   299.650   8.9251 0.000000 8.925136 
1 1 1   -1   13   28 o   60.086   8.1796   42.352   10.975   0.0000   0.0000   42.352   10.975  ?   ?    60.086   8.1796 0.000000 8.179602 
1 1 1   -1   13   29 o  195.868   11.693  446.456   52.262   0.0000   0.0000  446.456   52.262  ?   ?   195.868   11.693 0.000000 11.69256 
1 1 1   -1   13   31 o  153.775   7.1016  273.107   24.967   0.0000   0.0000  273.107   24.967  ?   ?   153.775   7.1016 0.000000 7.101577 
1 1 1   -1   13   32 o  367.437   10.451  1570.89   87.943   0.0000   0.0000  1570.89   87.943  ?   ?   367.437   10.451 0.000000 10.45111 
1 1 1   -1   13   33 f  134.047   7.0310  208.139   21.530   0.0000   0.0000  208.139   21.530  ?   ?   134.047   7.0310 0.000000 7.030980 
1 1 1   -1   13   34 o  119.549   8.9757  167.337   24.419   0.0000   0.0000  167.337   24.419  ?   ?   119.549   8.9757 0.000000 8.975718 
1 1 1   -1   13   35 o   33.487   9.7995   13.417   7.9998   0.0000   0.0000   13.417   7.9998  ?   ?    33.487   9.7995 0.000000 9.799475 
1 1 1   -1   13   36 f  155.833   9.6184  287.100   34.193   0.0000   0.0000  287.100   34.193  ?   ?   155.833   9.6184 0.000000 9.618381 
1 1 1   -1   13   37 o   15.354   6.7930  -1.4506   4.7180   0.0000   0.0000  -1.4506   4.7180  ?   ?    15.354   6.7930 0.000000 6.793011 
1 1 1   -1   13   38 o   82.875   12.682   85.575   23.328   0.0000   0.0000   85.575   23.328  ?   ?    82.875   12.682 0.000000 12.68161 
1 1 1   -1   13   39 o   50.349   8.3437   30.779   9.2936   0.0000   0.0000   30.779   9.2936  ?   ?    50.349   8.3437 0.000000 8.343732 
1 1 1   -1   13   40 o   18.895   7.7457   1.6612   5.3545   0.0000   0.0000   1.6612   5.3545  ?   ?    18.895   7.7457 0.000000 7.745675 
1 1 1   -1   14    1 o  527.684   18.180  3205.51  219.590   0.0000   0.0000  3205.51  219.590  ?   ?   527.684   18.180 0.000000 18.17979 
1 1 1   -1   14    2 o  901.502   20.780  9351.50  429.448  9587.52  606.516  9114.20  608.149  910.671   29.090  887.662   29.928 23.00854 41.73635 
1 1 1   -1   14    3 o  386.008   9.9487  1710.43   87.963  1766.81  123.759  1652.86  125.047  392.059   13.791  379.138   14.413 12.92001 19.94864 
1 1 1   -1   14    4 o  482.000   11.820  2665.81  130.602  2571.57  184.177  2761.14  185.226  472.827   17.019  490.015   16.513 -17.18835 23.71336 
1 1 1   -1   14    5 o  537.938   18.468  3328.84  227.405   0.0000   0.0000  3328.84  227.405  ?   ?   537.938   18.468 0.000000 18.46772 
1 1 1   -1   14    6 o  290.179   11.647  967.602   77.323   0.0000   0.0000  967.602   77.323  ?   ?   290.179   11.647 0.000000 11.64728 
1 1 1   -1   14    7 o  1455.21   33.093 24447.83  1103.98 23571.96  1561.85 25322.37  1560.67  1422.55   47.962  1475.32   46.202 -52.77075 66.59559 
1 1 1   -1   14    8 o  266.269   7.9313  813.723   48.359  826.553   69.501  801.682   67.331  268.182   11.330  264.121   11.145 4.061432 15.89319 
1 1 1   -1   14    9 o  1328.14   30.223 20345.23  920.198 20395.78  1303.30 20294.99  1299.42  1324.93   42.966  1321.66   42.945 3.272217 60.74820 
1 1 1   -1   14   10 o  301.204   8.6592  1041.32   59.729  1002.49   86.438  1076.80   82.630  295.286   12.800  306.121   11.797 -10.83521 17.40664 
1 1 1   -1   14   11 o  409.075   10.713  1921.13  100.375  1889.81  145.001  1949.95  139.087  405.362   15.633  411.846   14.756 -6.483490 21.49699 
1 1 1   -1   14   12 o  579.424   20.292  3866.35  269.128  3866.35  269.128   0.0000   0.0000  579.424   20.292  ?   ?  0.000000 20.29240 
1 1 1   -1   14   26 o  415.541   16.254  2018.34  154.542   0.0000   0.0000  2018.34  154.542  ?   ?   415.541   16.254 0.000000 16.25445 
1 1 1   -1   14   27 o  138.853   6.6856  222.250   21.219   0.0000   0.0000  222.250   21.219  ?   ?   138.853   6.6856 0.000000 6.685603 
1 1 1   -1   14   28 o  168.724   7.1536  328.254   27.607   0.0000   0.0000  328.254   27.607  ?   ?   168.724   7.1536 0.000000 7.153573 
1 1 1   -1   14   29 o   88.697   6.6657   91.047   13.454   0.0000   0.0000   91.047   13.454  ?   ?    88.697   6.6657 0.000000 6.665714 
1 1 1   -1   14   30 o   67.477   6.9187   52.990   10.551   0.0000   0.0000   52.990   10.551  ?   ?    67.477   6.9187 0.000000 6.918747 
1 1 1   -1   14   31 o  133.334   11.105  208.119   33.636   0.0000   0.0000  208.119   33.636  ?   ?   133.334   11.105 0.000000 11.10518 
1 1 1   -1   14   33 o   63.364   12.624   48.869   17.694   0.0000   0.0000   48.869   17.694  ?   ?    63.364   12.624 0.000000 12.62423 
1 1 1   -1   14   34 o  102.656   6.9889  122.649   16.349   0.0000   0.0000  122.649   16.349  ?   ?   102.656   6.9889 0.000000 6.988916 
1 1 1   -1   14   35 o  188.755   7.8090  415.764   33.718   0.0000   0.0000  415.764   33.718  ?   ?   188.755   7.8090 0.000000 7.809019 
1 1 1   -1   14   36 o   32.881   8.8792   13.139   6.8486   0.0000   0.0000   13.139   6.8486  ?   ?    32.881   8.8792 0.000000 8.879221 
1 1 1   -1   14   37 o   43.696   10.252   23.626   10.091   0.0000   0.0000   23.626   10.091  ?   ?    43.696   10.252 0.000000 10.25164 
1 1 1   -1   14   38 o  110.366   9.5533  146.373   23.933   0.0000   0.0000  146.373   23.933  ?   ?   110.366   9.5533 0.000000 9.553333 
1 1 1   -1   14   39 o   54.099   10.478   36.524   12.525   0.0000   0.0000   36.524   12.525  ?   ?    54.099   10.478 0.000000 10.47791 
1 1 1   -1   15    1 o  1130.63   36.696 14819.77  949.864 14819.77  949.864   0.0000   0.0000  1130.63   36.696  ?   ?  0.000000 36.69577 
1 1 1   -1   15    2 o  374.394   9.6764  1608.85   82.981  1516.64  116.548  1703.66  118.173  363.221   14.023  385.041   13.408 -21.82007 19.40204 
1 1 1   -1   15    3 o  585.411   13.997  3933.61  187.841  4103.58  264.874  3761.64  266.426  597.235   19.372  571.670   20.362 25.56500 28.10494 
1 1 1   -1   15    4 o  525.433   12.736  3167.99  153.406  3223.74  216.328  3111.59  217.574  529.455   17.849  520.112   18.276 9.343506 25.54595 
1 1 1   -1   15    5 o  657.622   15.506  4965.00  233.766  5042.13  330.146  4887.46  331.045  661.838   21.789  651.545   22.196 10.29327 31.10389 
1 1 1   -1   15    6 o  409.948   14.833  1931.65  139.173   0.0000   0.0000  1931.65  139.173  ?   ?   409.948   14.833 0.000000 14.83345 
1 1 1   -1   15    7 o  812.015   26.749  7602.86  497.259   0.0000   0.0000  7602.86  497.259  ?   ?   812.015   26.749 0.000000 26.74927 
1 1 1   -1   15    8 o  1137.59   25.882 14903.95  674.980 15716.57  955.544 14094.64  953.591  1165.14   35.817  1102.71   37.778 62.43616 52.05830 
1 1 1   -1   15    9 o  298.889   8.5506  1025.37   58.528  1016.34   84.121  1033.85   81.483  297.347   12.368  299.934   11.874 -2.587372 17.14519 
1 1 1   -1   15   10 o  294.109   8.4743  992.878   57.076  1034.24   82.457  954.830   79.085  299.971   12.015  288.207   11.996 11.76367 16.97854 
1 1 1   -1   15   11 o  846.533   19.526  8241.39  378.921  8651.55  538.500  7839.12  533.290  865.582   27.172  823.641   28.286 41.94073 39.22239 
1 1 1   -1   15   12 o  291.886   8.4541  978.054   56.510  1082.83   82.710  886.328   77.388  306.925   11.777  277.607   12.190 29.31778 16.94978 
1 1 1   -1   15   13 o  391.954   15.136  1768.03  135.747  1768.03  135.747   0.0000   0.0000  391.954   15.136  ?   ?  0.000000 15.13599 
1 1 1   -1   15   29 o  129.974   9.3789  196.301   27.758   0.0000   0.0000  196.301   27.758  ?   ?   129.974   9.3789 0.000000 9.378949 
1 1 1   -1   15   30 o  190.208   7.6143  417.978   33.134   0.0000   0.0000  417.978   33.134  ?   ?   190.208   7.6143 0.000000 7.614258 
1 1 1   -1   15   31 o   95.811   10.869  108.147   23.452   0.0000   0.0000  108.147   23.452  ?   ?    95.811   10.869 0.000000 10.86934 
1 1 1   -1   15   33 o   70.597   11.487   59.997   17.952   0.0000   0.0000   59.997   17.952  ?   ?    70.597   11.487 0.000000 11.48694 
1 1 1   -1   15   34 o  104.818   11.286  131.219   26.691   0.0000   0.0000  131.219   26.691  ?   ?   104.818   11.286 0.000000 11.28553 
1 1 1   -1   15   35 o   63.175   12.197   49.180   17.025   0.0000   0.0000   49.180   17.025  ?   ?    63.175   12.197 0.000000 12.19739 
1 1 1   -1   15   36 o   70.205   12.253   60.922   19.003   0.0000   0.0000   60.922   19.003  ?   ?    70.205   12.253 0.000000 12.25321 
1 1 1   -1   15   37 o  133.773   7.5299  210.530   22.998   0.0000   0.0000  210.530   22.998  ?   ?   133.773   7.5299 0.000000 7.529860 
1 1 1   -1   15   38 o   19.569   8.2328   0.8475   6.2758   0.0000   0.0000   0.8475   6.2758  ?   ?    19.569   8.2328 0.000000 8.232796 
1 1 1   -1   16    1 o  653.394   21.784  4914.92  325.846  4914.92  325.846   0.0000   0.0000  653.394   21.784  ?   ?  0.000000 21.78442 
1 1 1   -1   16    2 o  658.674   21.949  4994.79  330.961  4994.79  330.961   0.0000   0.0000  658.674   21.949  ?   ?  0.000000 21.94896 
1 1 1   -1   16    3 o  575.625   13.780  3802.86  181.840  3889.85  256.318  3714.71  258.012  581.497   19.254  568.178   19.839 13.31976 27.64647 
1 1 1   -1   16    4 o  761.265   17.634  6656.75  307.744  6208.88  434.462  7107.75  435.973  733.865   25.865  785.521   24.239 -51.65582 35.44797 
1 1 1   -1   16    5 o  810.562   26.648  7576.04  494.495  7576.04  494.495   0.0000   0.0000  810.562   26.648  ?   ?  0.000000 26.64818 
1 1 1   -1   16    6 o  725.519   16.978  6045.91  282.373  6287.41  399.066  5803.75  399.606  738.788   23.593  709.618   24.602 29.17010 34.08625 
1 1 1   -1   16    7 o  595.071   20.192  4075.85  275.050   0.0000   0.0000  4075.85  275.050  ?   ?   595.071   20.192 0.000000 20.19171 
1 1 1   -1   16    8 o  838.005   27.585  8106.04  529.211   0.0000   0.0000  8106.04  529.211  ?   ?   838.005   27.585 0.000000 27.58516 
1 1 1   -1   16    9 o  341.376   9.2584  1337.72   72.388  1412.17  103.561  1266.58  101.224  350.521   12.910  331.904   13.331 18.61682 18.55746 
1 1 1   -1   16   10 o  389.035   10.220  1737.64   91.069  1731.04  130.437  1743.92  127.205  387.955   14.693  389.434   14.273 -1.479553 20.48391 
1 1 1   -1   16   11 o  305.857   8.7360  1073.98   61.191  1072.07   88.496  1075.73   84.702  305.316   12.671  305.883   12.103 -0.5666504 17.52278 
1 1 1   -1   16   12 o  432.093   16.119  2149.44  159.383  2149.44  159.383   0.0000   0.0000  432.093   16.119  ?   ?  0.000000 16.11856 
1 1 1   -1   16   36 o  108.919   11.274  143.822   27.744   0.0000   0.0000  143.822   27.744  ?   ?   108.919   11.274 0.000000 11.27435 
1 1 1   -1   16   38 o  105.755   11.756  138.742   28.021   0.0000   0.0000  138.742   28.021  ?   ?   105.755   11.756 0.000000 11.75622 
1 1 1   -1   17    1 o  322.063   8.7426  1190.44   64.488  1206.67   90.331  1173.56   92.095  324.060   12.181  319.549   12.597 4.511292 17.52285 
1 1 1   -1   17    2 o  366.030   13.441  1539.73  112.596  1539.73  112.596   0.0000   0.0000  366.030   13.441  ?   ?  0.000000 13.44144 
1 1 1   -1   17    3 o  505.201   17.397  2935.35  201.180  2935.35  201.180   0.0000   0.0000  505.201   17.397  ?   ?  0.000000 17.39679 
1 1 1   -1   17    4 o  1096.11   25.059 13835.45  629.667 14120.17  889.667 13549.68  891.303  1104.30   35.188  1081.49   36.001 22.81567 50.34128 
1 1 1   -1   17    5 f  671.933   15.866  5185.09  244.396  5556.39  345.010  4811.11  346.250  694.662   21.692  646.100   23.416 48.56238 31.91908 
1 1 1   -1   17    6 o  589.870   14.126  3994.59  191.022  4287.43  269.808  3700.27  270.485  610.388   19.306  566.815   20.852 43.57263 28.41701 
1 1 1   -1   17    7 o  530.481   12.892  3230.07  156.780  3423.71  221.748  3036.53  221.694  545.525   17.755  513.594   18.861 31.93152 25.90361 
1 1 1   -1   17    8 o  345.318   13.133  1370.89  103.773   0.0000   0.0000  1370.89  103.773  ?   ?   345.318   13.133 0.000000 13.13283 
1 1 1   -1   17    9 o  153.747   8.8462  272.050   31.047   0.0000   0.0000  272.050   31.047  ?   ?   153.747   8.8462 0.000000 8.846196 
1 1 1   -1   17   10 o  390.858   10.175  1754.23   91.090  1892.11  130.388  1622.79  127.309  405.618   14.044  375.530   14.817 30.08786 20.41505 
1 1 1   -1   17   11 o  446.167   11.278  2286.74  115.262  2410.80  165.038  2168.61  161.044  457.648   15.754  433.968   16.216 23.68021 22.60908 
1 1 1   -1   17   12 o  327.592   12.690  1234.75   95.122   0.0000   0.0000  1234.75   95.122  ?   ?   327.592   12.690 0.000000 12.69026 
1 1 1   -1   17   13 o  763.276   25.844  6761.12  451.551  6761.12  451.551   0.0000   0.0000  763.276   25.844  ?   ?  0.000000 25.84361 
1 1 1   -1   18    1 o  1115.65   25.465 14338.89  651.294 14399.72  920.003 14277.76  922.138  1114.64   36.052  1109.82   36.293 4.817261 51.15605 
1 1 1   -1   18    2 f  692.258   16.210  5504.35  257.243  5434.42  362.788  5575.06  364.813  686.734   23.077  695.599   22.909 -8.865723 32.51732 
1 1 1   -1   18    3 o  707.580   16.534  5751.48  268.193  5640.42  378.330  5863.67  380.243  699.518   23.626  713.300   23.285 -13.78156 33.17203 
1 1 1   -1   18    4 o  844.303   27.702  8231.66  535.454  8231.66  535.454   0.0000   0.0000  844.303   27.702  ?   ?  0.000000 27.70214 
1 1 1   -1   18    5 o  180.687   6.4931  374.836   26.852  371.974   37.572  377.823   38.389  179.848   9.1429  181.252   9.2699 -1.403900 13.02014 
1 1 1   -1   18    6 o  537.115   13.009  3311.89  160.182  3313.78  226.130  3309.97  226.934  536.540   18.412  536.222   18.489 0.3184204 26.09277 
1 1 1   -1   18    7 o  497.463   12.218  2840.71  139.330  2852.20  196.920  2829.20  197.166  497.806   17.282  495.782   17.375 2.024597 24.50586 
1 1 1   -1   18    8 o  396.260   10.268  1803.06   93.196  1698.34  132.061  1906.95  131.538  384.172   15.024  407.207   14.112 -23.03439 20.61251 
1 1 1   -1   18    9 o  341.394   13.040  1340.53  101.863   0.0000   0.0000  1340.53  101.863  ?   ?   341.394   13.040 0.000000 13.03953 
1 1 1   -1   18   10 o  251.230   10.809  725.916   62.107   0.0000   0.0000  725.916   62.107  ?   ?   251.230   10.809 0.000000 10.80908 
1 1 1   -1   18   11 o  565.167   19.679  3687.40  254.569  3687.40  254.569   0.0000   0.0000  565.167   19.679  ?   ?  0.000000 19.67852 
1 1 1   -1   18   12 o  407.555   10.520  1908.96   98.208  2080.44  141.046  1747.59  136.826  424.981   14.499  389.339   15.360 35.64127 21.12211 
1 1 1   -1   18   14 o  263.341   12.068  799.383   72.663  799.383   72.663   0.0000   0.0000  263.341   12.068  ?   ?  0.000000 12.06844 
1 1 1   -1   19    1 f  1004.43   22.942 11617.81  528.266 11209.66  745.993 12028.34  748.173  983.616   33.131  1019.28   32.059 -35.66797 46.10217 
1 1 1   -1   19    2 o  158.937   6.1985  290.087   22.541  323.095   31.269  254.378   32.523  167.644   8.1609  148.602   9.5985 19.04199 12.59885 
1 1 1   -1   19    3 o  977.436   22.439 11002.24  502.786 11060.95  710.063 10943.21  712.034  977.257   31.737  971.953   32.000 5.303650 45.06916 
1 1 1   -1   19    4 o  166.531   6.2966  318.452   23.995  308.173   33.342  329.495   34.558  163.663   8.9204  169.246   8.9386 -5.582291 12.62824 
1 1 1   -1   19    5 o  873.565   28.677  8830.37  573.515  8830.37  573.515   0.0000   0.0000  873.565   28.677  ?   ?  0.000000 28.67736 
1 1 1   -1   19    6 o  505.558   17.525  2943.01  202.802  2943.01  202.802   0.0000   0.0000  505.558   17.525  ?   ?  0.000000 17.52506 
1 1 1   -1   19    7 o  360.915   9.5588  1495.73   79.018  1613.24  111.602  1377.60  111.894  374.557   13.017  345.982   14.137 28.57516 19.21753 
1 1 1   -1   19    8 o  1038.59   23.850 12456.26  567.852 13015.54  803.305 11897.64  802.824  1057.50   33.177  1010.30   34.715 47.20667 48.01922 
1 1 1   -1   19    9 o  549.744   13.354  3473.25  168.289  3457.79  238.724  3488.52  237.275  547.448   19.051  549.915   18.850 -2.467041 26.80006 
1 1 1   -1   19   10 o  256.257   10.937  755.596   64.100   0.0000   0.0000  755.596   64.100  ?   ?   256.257   10.937 0.000000 10.93656 
1 1 1   -1   19   11 o  221.615   10.164  565.268   51.500   0.0000   0.0000  565.268   51.500  ?   ?   221.615   10.164 0.000000 10.16399 
1 1 1   -1   19   12 o  345.875   9.4628  1375.01   74.960  1395.45  107.987  1356.01  104.136  347.934   13.565  343.017   13.268 4.917358 18.97470 
1 1 1   -1   19   13 o  239.598   10.592  661.198   58.036   0.0000   0.0000  661.198   58.036  ?   ?   239.598   10.592 0.000000 10.59223 
1 1 1   -1   19   14 o  317.675   13.313  1164.75   96.740  1164.75   96.740   0.0000   0.0000  317.675   13.313  ?   ?  0.000000 13.31339 
1 1 1   -1   20    1 o  284.078   8.0779  926.391   52.552  933.248   73.428  919.190   75.246  284.928   11.264  282.743   11.634 2.184998 16.19310 
1 1 1   -1   20    2 f  515.139   12.565  3046.93  148.386  3175.29  208.870  2916.15  210.842  525.183   17.373  503.148   18.310 22.03458 25.24008 
1 1 1   -1   20    3 o  305.692   8.4710  1072.81   59.306  1074.30   83.037  1071.26   84.732  305.673   11.872  305.219   12.134 0.4540710 16.97610 
1 1 1   -1   20    4 o   21.860   7.0952   5.2856   4.0669   4.2408   5.2183   6.9019   6.4906   21.698   7.9819   25.903   8.9700 -4.205433 12.00711 
1 1 1   -1   20    5 o  436.756   10.999  2191.22  110.039  2256.97  154.964  2124.34  156.281  442.824   15.288  429.527   15.899 13.29675 22.05674 
1 1 1   -1   20    6 o  525.686   18.127  3185.51  218.120  3185.51  218.120   0.0000   0.0000  525.686   18.127  ?   ?  0.000000 18.12673 
1 1 1   -1   20    7 o  872.552   28.813  8845.49  575.558  8845.49  575.558   0.0000   0.0000  872.552   28.813  ?   ?  0.000000 28.81340 
1 1 1   -1   20    8 o  619.538   14.780  4415.87  209.920  4476.38  297.040  4355.49  296.703  622.289   20.852  613.752   21.119 8.537048 29.67842 
1 1 1   -1   20    9 o  331.472   9.0721  1262.33   68.872  1304.86   97.968  1220.78   96.841  336.640   12.717  325.564   13.002 11.07614 18.18732 
1 1 1   -1   20   10 o  150.439   6.3426  260.098   21.825  257.919   31.542  262.100   30.230  149.583   9.2434  150.836   8.7804 -1.253189 12.74897 
1 1 1   -1   20   11 o  361.130   13.614  1503.75  112.509   0.0000   0.0000  1503.75  112.509  ?   ?   361.130   13.614 0.000000 13.61447 
1 1 1   -1   20   12 o  201.692   9.7820  468.598   45.094   0.0000   0.0000  468.598   45.094  ?   ?   201.692   9.7820 0.000000 9.781991 
1 1 1   -1   20   13 o  422.075   10.821  2050.69  104.615  2237.32  150.204  1874.86  145.791  440.046   14.911  402.577   15.828 37.46957 21.74569 
1 1 1   -1   20   14 o  211.575   10.971  516.583   53.031  516.583   53.031   0.0000   0.0000  211.575   10.971  ?   ?  0.000000 10.97111 
1 1 1   -1   20   15 o  179.099   10.511  370.467   42.966  370.467   42.966   0.0000   0.0000  179.099   10.511  ?   ?  0.000000 10.51097 
1 1 1   -1   21    1 o  254.730   7.6040  744.979   44.354  773.987   61.854  714.275   63.637  259.464   10.420  249.179   11.169 10.28455 15.27488 
1 1 1   -1   21    2 f  722.763   16.964  6011.01  281.080  6248.16  396.515  5771.47  398.507  735.193   23.557  706.277   24.651 28.91583 34.09674 
1 1 1   -1   21    3 o  398.582   10.180  1824.83   92.941  1713.75  130.536  1939.05  132.361  385.790   14.787  410.484   14.087 -24.69431 20.42288 
1 1 1   -1   21    4 o  110.193   5.7613  139.630   14.503  143.231   20.002  135.638   21.060  111.455   7.8790  108.387   8.5450 3.068787 11.62307 
1 1 1   -1   21    5 o  491.648   12.080  2777.25  136.155  2772.05  191.849  2782.52  193.265  490.310   17.094  491.220   17.189 -0.9102173 24.24204 
1 1 1   -1   21    6 o  485.830   11.968  2712.41  133.296  2652.68  187.987  2772.81  189.036  479.506   17.129  490.309   16.843 -10.80325 24.02278 
1 1 1   -1   21    7 o  456.147   16.185  2400.33  168.973  2400.33  168.973   0.0000   0.0000  456.147   16.185  ?   ?  0.000000 16.18454 
1 1 1   -1   21    8 o  379.769   14.128  1662.64  122.788  1662.64  122.788   0.0000   0.0000  379.769   14.128  ?   ?  0.000000 14.12849 
1 1 1   -1   21    9 o  299.234   8.4892  1028.96   58.175  1083.55   82.685  975.453   81.864  306.719   11.781  290.929   12.302 15.79010 17.03378 
1 1 1   -1   21   10 o  336.406   9.1727  1301.07   70.673  1422.46  100.868  1184.02   99.050  351.311   12.545  320.329   13.519 30.98129 18.44252 
1 1 1   -1   21   11 o  297.876   8.4900  1020.06   57.916  1185.56   83.247  864.812   80.627  320.794   11.338  273.702   12.886 47.09222 17.16391 
1 1 1   -1   21   12 f  109.273   8.3229  137.967   20.692   0.0000   0.0000  137.967   20.692  ?   ?   109.273   8.3229 0.000000 8.322932 
1 1 1   -1   21   13 o  230.796   10.411  614.189   54.942   0.0000   0.0000  614.189   54.942  ?   ?   230.796   10.411 0.000000 10.41104 
1 1 1   -1   21   14 o   78.850   9.3288   72.499   16.536   72.499   16.536   0.0000   0.0000   78.850   9.3288  ?   ?  0.000000 9.328778 
1 1 1   -1   21   15 f  147.691   10.038  252.252   33.783  252.252   33.783   0.0000   0.0000  147.691   10.038  ?   ?  0.000000 10.03757 
1 1 1   -1   22    1 o  476.092   16.782  2613.72  182.870   0.0000   0.0000  2613.72  182.870  ?   ?   476.092   16.782 0.000000 16.78156 
1 1 1   -1   22    2 o  212.983   6.9984  520.961   34.124  554.547   47.671  485.667   48.868  219.575   9.4929  205.382   10.413 14.19339 14.09069 
1 1 1   -1   22    3 o  350.461   9.3465  1411.14   75.024  1497.43  105.311  1322.22  106.908  360.666   12.757  338.755   13.795 21.91071 18.78984 
1 1 1   -1   22    4 o  397.943   10.226  1820.15   93.211  1823.15  131.034  1817.07  132.620  397.736   14.395  397.042   14.595 0.6941833 20.49965 
1 1 1   -1   22    5 o  145.876   6.1061  244.537   20.374  236.103   28.373  253.516   29.276  143.142   8.6874  148.350   8.6459 -5.207031 12.25653 
1 1 1   -1   22    6 o  915.847   21.337  9716.32  447.976 10849.16  633.024  8579.82  634.045  963.281   28.698  854.189   32.438 109.0917 43.31068 
1 1 1   -1   22    7 o  313.315   8.6991  1128.22   62.421  1194.57   88.081  1061.29   88.475  322.026   11.952  303.397   12.749 18.62885 17.47544 
1 1 1   -1   22    8 f  531.108   18.469  3267.42  224.519  3267.42  224.519   0.0000   0.0000  531.108   18.469  ?   ?  0.000000 18.46852 
1 1 1   -1   22    9 o  102.354   8.4142  121.144   19.569  121.144   19.569   0.0000   0.0000  102.354   8.4142  ?   ?  0.000000 8.414232 
1 1 1   -1   22   10 o  251.568   7.7337  727.508   44.548  772.321   63.720  684.665   62.304  258.864   10.761  243.649   11.184 15.21452 15.52059 
1 1 1   -1   22   11 o  282.521   8.2909  917.916   53.639  970.586   77.071  868.438   74.699  290.068   11.614  274.308   11.907 15.75943 16.63313 
1 1 1   -1   22   12 o  281.763   12.085  916.792   77.877  916.792   77.877   0.0000   0.0000  281.763   12.085  ?   ?  0.000000 12.08477 
1 1 1   -1   22   13 o  112.351   8.3379  145.900   21.322   0.0000   0.0000  145.900   21.322  ?   ?   112.351   8.3379 0.000000 8.337868 
1 1 1   -1   22   14 f  695.200   24.055  5690.91  382.790  5690.91  382.790   0.0000   0.0000  695.200   24.055  ?   ?  0.000000 24.05505 
1 1 1   -1   22   15 o  344.837   14.077  1378.41  111.044  1378.41  111.044   0.0000   0.0000  344.837   14.077  ?   ?  0.000000 14.07655 
1 1 1   -1   22   16 o   47.957   10.049   27.491   10.693   27.491   10.693   0.0000   0.0000   47.957   10.049  ?   ?  0.000000 10.04875 
1 1 1   -1   23    1 o  391.525   10.137  1762.33   90.909  1857.10  127.732  1665.06  129.414  401.400   13.902  379.895   14.889 21.50476 20.37022 
1 1 1   -1   23    2 o  143.437   8.8359  237.149   28.913   0.0000   0.0000  237.149   28.913  ?   ?   143.437   8.8359 0.000000 8.835932 
1 1 1   -1   23    3 o  171.851   6.4404  339.331   25.328  385.331   35.270  290.353   36.394  182.998   8.4300  158.645   10.059 24.35323 13.12414 
1 1 1   -1   23    4 o  327.994   8.9621  1236.60   67.324  1369.55   94.562  1099.93   95.871  344.817   11.981  308.745   13.579 36.07227 18.10851 
1 1 1   -1   23    5 o  207.139   6.9167  492.998   32.798  518.636   45.912  466.280   46.870  212.244   9.4599  201.148   10.198 11.09552 13.90967 
1 1 1   -1   23    6 o  175.551   6.4871  354.162   26.062  351.413   36.553  357.005   37.169  174.642   9.1620  176.022   9.2436 -1.379807 13.01490 
1 1 1   -1   23    7 o  166.324   6.4091  317.966   24.391  332.392   34.407  303.391   34.583  169.851   8.8671  162.203   9.3400 7.647629 12.87871 
1 1 1   -1   23    8 o  172.813   6.5030  343.284   25.717  363.889   36.364  322.669   36.374  177.712   8.9548  167.257   9.5258 10.45515 13.07406 
1 1 1   -1   23    9 o  299.123   12.124  1032.69   82.964  1032.69   82.964   0.0000   0.0000  299.123   12.124  ?   ?  0.000000 12.12393 
1 1 1   -1   23   10 o  193.861   6.8786  432.108   30.521  444.477   43.736  420.366   42.613  196.318   9.7485  190.903   9.7696 5.414886 13.80133 
1 1 1   -1   23   11 o  198.176   7.0006  451.646   31.754  463.673   45.867  440.576   44.005  200.460   10.013  195.412   9.8551 5.048569 14.04912 
1 1 1   -1   23   12 o   67.793   5.9561   53.168   9.1626   50.277   13.427   55.687   12.534   65.474   9.1993   69.138   8.0594 -3.663651 12.23030 
1 1 1   -1   23   13 o  518.468   12.777  3105.21  151.867  3293.03  216.964  2924.80  212.646  531.687   17.826  500.707   18.558 30.98001 25.73225 
1 1 1   -1   24    1 o  231.651   7.3345  616.666   38.901  704.319   54.547  525.947   55.493  247.365   9.6375  213.507   11.379 33.85773 14.91168 
1 1 1   -1   24    2 o  125.680   5.9663  181.650   17.141  195.627   23.806  166.605   24.699  130.271   8.0103  120.078   9.0390 10.19381 12.07758 
1 1 1   -1   24    3 o  376.981   14.061  1641.20  121.302   0.0000   0.0000  1641.20  121.302  ?   ?   376.981   14.061 0.000000 14.06085 
1 1 1   -1   24    4 o  107.977   8.4307  134.758   20.703   0.0000   0.0000  134.758   20.703  ?   ?   107.977   8.4307 0.000000 8.430725 
1 1 1   -1   24    5 o  319.654   8.7984  1175.17   64.412  1224.14   90.533  1124.97   91.663  325.757   12.144  312.146   12.837 13.61081 17.67126 
1 1 1   -1   24    6 o  311.812   8.6689  1118.30   61.907  1168.80   87.137  1066.83   87.967  318.289   11.963  303.950   12.652 14.33957 17.41276 
1 1 1   -1   24    7 f  329.323   9.0078  1247.87   67.941  1331.67   95.883  1163.38   96.284  339.651   12.335  317.256   13.268 22.39523 18.11590 
1 1 1   -1   24    8 o  234.790   7.4024  633.891   39.793  658.611   56.251  609.127   56.301  238.979   10.292  229.748   10.719 9.230453 14.86005 
1 1 1   -1   24    9 o   42.178   6.1701   20.855   5.7894   27.572   8.2503   14.338   8.1259   48.393   7.6942   34.826   9.7788 13.56694 12.44290 
1 1 1   -1   24   10 o  169.003   9.4545  329.722   36.483  329.722   36.483   0.0000   0.0000  169.003   9.4545  ?   ?  0.000000 9.454502 
1 1 1   -1   24   11 o  301.896   8.6820  1049.31   60.024  1001.28   86.000  1094.94   83.815  294.137   12.785  307.804   11.901 -13.66708 17.46631 
1 1 1   -1   24   12 o  441.571   11.300  2250.93  114.289  2291.77  163.282  2211.71  160.025  443.958   16.070  436.139   16.033 7.819061 22.69991 
1 1 1   -1   24   13 o  497.255   17.988  2888.35  204.717  2888.35  204.717   0.0000   0.0000  497.255   17.988  ?   ?  0.000000 17.98838 
1 1 1   -1   24   16 o  139.351   8.8997  224.706   28.282   0.0000   0.0000  224.706   28.282  ?   ?   139.351   8.8997 0.000000 8.899711 
1 1 1   -1   25    1 o  279.774   8.1218  900.086   52.035  1000.44   72.960  796.193   74.235  294.613   10.821  262.543   12.369 32.07004 16.43429 
1 1 1   -1   25    2 o   58.449   6.1706   39.648   8.1434   32.174   11.886   46.259   11.179   51.971   10.340   62.963   7.9201 -10.99180 13.02503 
1 1 1   -1   25    3 o  365.566   9.6711  1538.33   80.977  1661.93  113.772  1411.43  115.281  379.315   13.104  349.234   14.430 30.08136 19.49198 
1 1 1   -1   25    4 o  173.208   9.2624  346.017   36.644   0.0000   0.0000  346.017   36.644  ?   ?   173.208   9.2624 0.000000 9.262419 
1 1 1   -1   25    5 f  212.065   10.032  518.751   48.630   0.0000   0.0000  518.751   48.630  ?   ?   212.065   10.032 0.000000 10.03162 
1 1 1   -1   25    6 o  121.517   5.9599  169.919   16.552  178.075   23.288  161.594   23.530  124.192   8.2262  118.221   8.7440 5.971451 12.00529 
1 1 1   -1   25    7 o  236.566   7.4273  643.691   40.229  710.945   56.723  575.623   57.064  248.294   9.9857  223.193   11.189 25.10080 14.99660 
1 1 1   -1   25    8 o   88.861   5.7645   91.029   11.679   79.491   16.467  102.710   16.568   82.661   8.8261   94.214   7.7392 -11.55293 11.73864 
1 1 1   -1   25    9 o  252.057   7.7191  731.045   44.551  803.953   63.262  659.315   62.749  263.921   10.477  238.787   11.497 25.13390 15.55448 
1 1 1   -1   25   10 o  417.754   10.790  2013.77  103.243  2002.80  146.682  2024.54  145.344  415.172   15.439  417.504   15.211 -2.331665 21.67324 
1 1 1   -1   25   12 o   66.330   8.9614   51.578   13.278   51.578   13.278   0.0000   0.0000   66.330   8.9614  ?   ?  0.000000 8.961442 
1 1 1   -1   25   13 o  196.221   7.0802  443.311   31.796  417.622   46.446  465.971   43.621  189.887   10.713  200.825   9.5019 -10.93799 14.31983 
1 1 1   -1   25   14 o  151.128   8.9152  264.123   30.750   0.0000   0.0000  264.123   30.750  ?   ?   151.128   8.9152 0.000000 8.915154 
1 1 1   -1   26    1 o  118.442   6.1221  161.491   16.567  194.792   23.273  127.283   23.588  129.951   7.8487  104.685   9.9482 25.26608 12.67160 
1 1 1   -1   26    2 o  138.901   6.1208  221.945   19.442  252.158   27.241  190.578   27.757  147.888   8.0658  128.338   9.5019 19.54953 12.46361 
1 1 1   -1   26    3 o  163.426   6.3747  307.169   23.837  347.145   33.371  265.526   34.060  173.545   8.4131  151.548   9.8573 21.99707 12.95940 
1 1 1   -1   26    4 o  224.712   7.1961  580.794   37.022  612.010   51.837  548.290   52.894  230.338   9.8395  217.878   10.622 12.46080 14.47909 
1 1 1   -1   26    5 o  194.952   9.7039  438.694   43.232   0.0000   0.0000  438.694   43.232  ?   ?   194.952   9.7039 0.000000 9.703897 
1 1 1   -1   26    6 o   51.359   8.8916   31.217   10.090   0.0000   0.0000   31.217   10.090  ?   ?    51.359   8.8916 0.000000 8.891613 
1 1 1   -1   26    7 o  114.875   5.9649  151.945   15.654  179.450   22.169  124.590   22.108  124.685   7.7949  103.598   9.4117 21.08663 12.22048 
1 1 1   -1   26    8 o  130.506   6.0548  196.027   18.065  210.089   25.485  181.825   25.612  134.883   8.2818  125.359   8.9715 9.523453 12.20968 
1 1 1   -1   26    9 o   79.523   5.8227   73.014   10.541   77.895   14.958   68.198   14.858   81.892   8.0726   76.494   8.6230 5.397682 11.81202 
1 1 1   -1   26   10 o  239.109   7.5779  658.292   41.486  656.206   59.197  660.306   58.156  238.165   10.871  238.955   10.643 -0.7897949 15.21369 
1 1 1   -1   26   11 o  135.559   9.0988  212.701   28.112  212.701   28.112   0.0000   0.0000  135.559   9.0988  ?   ?  0.000000 9.098761 
1 1 1   -1   26   12 o  146.777   9.4393  249.460   31.593  249.460   31.593   0.0000   0.0000  146.777   9.4393  ?   ?  0.000000 9.439269 
1 1 1   -1   26   13 o   19.538   7.2861   3.3102   4.3751   0.0000   0.0000   3.3102   4.3751  ?   ?    19.538   7.2861 0.000000 7.286129 
1 1 1   -1   26   14 o   49.702   6.2136   28.838   6.9255   21.984   10.395   34.309   9.2867   42.774   10.644   54.050   7.7134 -11.27648 13.14490 
1 1 1   -1   26   15 o   67.473   6.1254   52.769   9.3716   52.575   14.328   52.914   12.389   66.806   9.6333   67.272   8.2033 -0.4659500 12.65287 
1 1 1   -1   26   17 o  175.311   10.719  357.152   42.872  357.152   42.872   0.0000   0.0000  175.311   10.719  ?   ?  0.000000 10.71874 
1 1 1   -1   27    1 o  446.113   15.903  2313.93  162.374  2313.93  162.374   0.0000   0.0000  446.113   15.903  ?   ?  0.000000 15.90264 
1 1 1   -1   27    2 o  208.166   9.7323  500.237   46.315  500.237   46.315   0.0000   0.0000  208.166   9.7323  ?   ?  0.000000 9.732254 
1 1 1   -1   27    3 o   74.117   6.0954   63.515   10.265   61.796   13.921   65.564   15.198   72.796   8.5016   74.933   9.0290 -2.137398 12.40158 
1 1 1   -1   27    4 o   45.924   6.6384   24.731   6.7863   23.268   10.141   25.917   9.1324   44.055   10.237   46.688   8.8565 -2.632927 13.53628 
1 1 1   -1   27    5 o  102.513   5.8700  121.082   13.737  136.789   19.379  105.218   19.476  108.777   7.8235   95.170   9.0352 13.60733 11.95163 
1 1 1   -1   27    6 o   29.797   9.2046   10.191   6.9195   0.0000   0.0000   10.191   6.9195  ?   ?    29.797   9.2046 0.000000 9.204646 
1 1 1   -1   27    7 o  169.441   9.2449  331.770   35.774   0.0000   0.0000  331.770   35.774  ?   ?   169.441   9.2449 0.000000 9.244899 
1 1 1   -1   27    8 o   33.501   7.6371   13.427   5.7345   10.116   9.3344   15.435   7.2677   31.139   10.758   35.900   8.8805 -4.760416 13.95008 
1 1 1   -1   27    9 o  260.885   7.8978  784.120   47.180  766.876   66.929  801.152   66.518  257.293   11.375  263.068   11.055 -5.774109 15.86183 
1 1 1   -1   27   10 o  312.406   12.622  1133.10   90.207  1133.10   90.207   0.0000   0.0000  312.406   12.622  ?   ?  0.000000 12.62168 
1 1 1   -1   27   11 o   37.627   6.6344   16.760   5.5135   21.467   7.8931   12.274   7.7050   42.429   8.4121   32.416   9.6517 10.01321 12.80306 
1 1 1   -1   27   13 o  225.521   10.983  590.065   56.609  590.065   56.609   0.0000   0.0000  225.521   10.983  ?   ?  0.000000 10.98268 
1 1 1   -1   27   14 o  263.759   8.0848  802.603   48.828  868.518   71.016  743.504   67.244  273.540   11.350  252.974   11.626 20.56586 16.24753 
1 1 1   -1   27   15 f  248.033   7.9042  709.767   44.886  741.056   65.566  682.168   61.579  252.585   11.352  242.389   11.112 10.19603 15.88530 
1 1 1   -1   27   17 o  214.868   7.7844  533.075   38.280  440.565   56.478  611.692   52.064  194.082   12.765  229.680   9.9115 -35.59825 16.16095 
1 1 1   -1   27   18 o  318.172   13.854  1186.48  100.811  1186.48  100.811   0.0000   0.0000  318.172   13.854  ?   ?  0.000000 13.85445 
1 1 1   -1   28    1 o  211.411   7.0173  514.386   33.962  526.428   47.357  501.635   48.733  213.484   9.7018  208.294   10.237 5.189590 14.10409 
1 1 1   -1   28    2 o  354.654   13.348  1459.49  108.330  1459.49  108.330   0.0000   0.0000  354.654   13.348  ?   ?  0.000000 13.34813 
1 1 1   -1   28    3 o  217.132   9.9747  544.913   49.518  544.913   49.518   0.0000   0.0000  217.132   9.9747  ?   ?  0.000000 9.974743 
1 1 1   -1   28    4 f  144.579   6.2478  240.649   20.659  243.166   28.724  237.951   29.734  145.042   8.6784  143.415   9.0909 1.627838 12.56819 
1 1 1   -1   28    5 o  172.674   6.5239  343.223   25.778  383.522   36.177  301.659   36.740  182.255   8.6838  161.386   9.9795 20.86897 13.22866 
1 1 1   -1   28    6 o   78.281   6.0047   70.826   10.694   91.315   15.474   52.095   14.795   88.747   7.6813   66.458   10.022 22.28851 12.62742 
1 1 1   -1   28    7 o  103.173   8.3990  123.426   19.693   0.0000   0.0000  123.426   19.693  ?   ?   103.173   8.3990 0.000000 8.398954 
1 1 1   -1   28    8 o  186.299   9.6103  401.625   40.905   0.0000   0.0000  401.625   40.905  ?   ?   186.299   9.6103 0.000000 9.610283 
1 1 1   -1   28    9 o  157.333   9.4036  286.681   33.762  286.681   33.762   0.0000   0.0000  157.333   9.4036  ?   ?  0.000000 9.403621 
1 1 1   -1   28   10 o  118.621   6.0884  162.189   16.501  152.157   23.582  171.813   23.097  114.485   9.0592  121.811   8.3211 -7.326187 12.30082 
1 1 1   -1   28   11 o  326.324   12.859  1239.35   96.010   0.0000   0.0000  1239.35   96.010  ?   ?   326.324   12.859 0.000000 12.85941 
1 1 1   -1   28   12 o  212.563   7.2716  520.884   35.381  532.756   51.311  510.122   48.853  214.319   10.475  209.773   10.189 4.545898 14.61348 
1 1 1   -1   28   13 o   89.567   9.1055   93.571   18.437   93.571   18.437   0.0000   0.0000   89.567   9.1055  ?   ?  0.000000 9.105550 
1 1 1   -1   28   14 o   51.847   6.2798   31.373   7.3120   37.553   11.031   26.528   9.7661   56.374   8.8246   47.101   9.3744 9.272335 12.87454 
1 1 1   -1   28   15 o  155.418   6.7759  278.644   24.084  244.202   35.418  308.266   32.846  144.752   10.750  163.135   8.8156 -18.38365 13.90253 
1 1 1   -1   29    1 o  300.430   8.5007  1040.82   58.487  1092.93   81.855  986.471   83.599  307.061   11.650  291.440   12.542 15.62122 17.11777 
1 1 1   -1   29    2 o  243.505   7.5340  683.133   42.006  712.578   58.716  652.265   60.119  248.148   10.344  237.226   11.085 10.92172 15.16219 
1 1 1   -1   29    3 o  230.823   10.302  616.737   54.377  616.737   54.377   0.0000   0.0000  230.823   10.302  ?   ?  0.000000 10.30234 
1 1 1   -1   29    4 o   88.557   8.4838   91.197   17.013   91.197   17.013   0.0000   0.0000   88.557   8.4838  ?   ?  0.000000 8.483782 
1 1 1   -1   29    5 o   42.429   7.4755   21.331   7.0055   21.959   9.4937   20.580   10.380   42.761   9.8829   41.426   10.816 1.334938 14.65099 
1 1 1   -1   29    6 o  111.843   5.9665  144.197   15.242  142.811   21.539  145.586   21.573  110.974   8.5321  112.064   8.4598 -1.089958 12.01520 
1 1 1   -1   29    7 o  168.153   6.5508  325.739   25.204  352.695   35.715  298.996   35.573  174.611   8.9522  160.597   9.7076 14.01337 13.20529 
1 1 1   -1   29    9 o   38.682   9.5989   17.969   8.4714   0.0000   0.0000   17.969   8.4714  ?   ?    38.682   9.5989 0.000000 9.598937 
1 1 1   -1   29   10 o   78.937   8.4613   72.690   15.073   0.0000   0.0000   72.690   15.073  ?   ?    78.937   8.4613 0.000000 8.461280 
1 1 1   -1   29   11 f  121.905   6.1748  171.374   17.200  162.286   24.910  179.656   23.779  118.164   9.2698  124.514   8.3792 -6.349442 12.49564 
1 1 1   -1   29   12 o  136.524   6.3599  214.930   19.850  208.811   29.032  220.302   27.202  134.065   9.5079  137.877   8.6498 -3.812607 12.85374 
1 1 1   -1   29   13 o  166.667   6.7081  320.348   25.578  337.435   37.482  305.458   34.991  170.520   9.6277  162.251   9.4481 8.269165 13.48923 
1 1 1   -1   29   14 o  142.379   9.6722  235.718   31.382  235.718   31.382   0.0000   0.0000  142.379   9.6722  ?   ?  0.000000 9.672239 
1 1 1   -1   29   15 o  219.213   7.6050  555.086   38.160  494.859   55.703  608.346   52.383  205.818   11.856  228.867   10.008 -23.04868 15.51548 
1 1 1   -1   29   16 o  214.695   7.5559  532.595   37.130  548.785   54.692  518.754   50.570  216.966   11.032  211.104   10.482 5.861694 15.21810 
1 1 1   -1   29   17 o  213.537   11.456  532.907   55.874  532.907   55.874   0.0000   0.0000  213.537   11.456  ?   ?  0.000000 11.45592 
1 1 1   -1   29   19 o  125.306   10.788  184.618   30.687  184.618   30.687   0.0000   0.0000  125.306   10.788  ?   ?  0.000000 10.78776 
1 1 1   -1   30    1 o  229.298   7.3318  606.031   38.490  626.066   53.643  584.769   55.260  232.488   10.089  224.510   10.768 7.977341 14.75609 
1 1 1   -1   30    2 o   30.580   8.9396   10.985   6.6604   10.276   9.0411   11.826   9.8493   31.056   10.593   32.969   11.057 -1.912903 15.31206 
1 1 1   -1   30    3 o   97.825   6.1032  110.468   13.619   97.165   18.807  125.134   19.747   91.299   9.1072  103.840   8.3661 -12.54030 12.36658 
1 1 1   -1   30    4 o  237.180   10.491  652.297   56.901  652.297   56.901   0.0000   0.0000  237.180   10.491  ?   ?  0.000000 10.49099 
1 1 1   -1   30    5 o  255.848   10.959  759.715   64.130  759.715   64.130   0.0000   0.0000  255.848   10.959  ?   ?  0.000000 10.95941 
1 1 1   -1   30    6 o   90.083   6.2194   93.783   12.765   95.099   17.435   92.262   18.741   90.396   8.5135   88.888   9.3361 1.508133 12.63496 
1 1 1   -1   30    7 o   0.0000   0.0000 -21.2944   3.9087 -21.2944   3.9087   0.0000   0.0000   0.0000   0.0000  ?   ?  0.000000 0.000000 
1 1 1   -1   30    8 o   47.131   7.2937   26.183   7.6262   24.252   12.420   27.352   9.6624   44.901   11.883   47.879   9.1364 -2.978302 14.98902 
1 1 1   -1   30    9 o  184.639   9.6004  395.296   40.497   0.0000   0.0000  395.296   40.497  ?   ?   184.639   9.6004 0.000000 9.600422 
1 1 1   -1   30   10 o  113.107   8.5796  148.547   22.080   0.0000   0.0000  148.547   22.080  ?   ?   113.107   8.5796 0.000000 8.579646 
1 1 1   -1   30   11 o  290.088   8.4474  972.534   56.116  1108.37   80.505  844.154   78.263  308.680   11.396  268.831   12.735 39.84888 17.08990 
1 1 1   -1   30   12 f  199.379   7.1302  458.750   32.537  449.136   47.259  467.414   44.864  196.491   10.530  200.660   9.7824 -4.168915 14.37282 
1 1 1   -1   30   13 o   30.066   7.7549   10.825   5.3800   14.233   7.1991   6.5156   8.0966   34.450   9.0135   26.830   9.9296 7.619875 13.41044 
1 1 1   -1   30   14 o  143.146   6.6105  236.613   21.634  219.960   31.651  251.216   29.639  137.316   10.126  147.090   8.8305 -9.774567 13.43544 
1 1 1   -1   30   15 o   86.155   10.995   87.721   21.222   87.721   21.222   0.0000   0.0000   86.155   10.995  ?   ?  0.000000 10.99501 
1 1 1   -1   30   16 o   80.619   6.8004   75.507   12.451   69.844   19.859   79.175   15.982   76.500   11.695   82.247   8.6038 -5.747536 14.51877 
1 1 1   -1   30   17 o   87.136   10.856   89.905   21.217   89.905   21.217   0.0000   0.0000   87.136   10.856  ?   ?  0.000000 10.85618 
1 1 1   -1   30   19 o   54.801   8.5893   35.729   10.436   35.729   10.436   0.0000   0.0000   54.801   8.5893  ?   ?  0.000000 8.589327 
1 1 1   -1   31    1 o   35.428   8.3649   15.063   6.6842   19.933   9.0932   9.3395   9.8588   40.706   9.8517   30.771   11.021 9.934664 14.78218 
1 1 1   -1   31    2 o  255.117   7.7700  751.096   45.389  808.454   63.551  691.370   64.849  263.951   10.524  243.721   11.641 20.23053 15.69239 
1 1 1   -1   31    3 o  113.918   6.1139  149.722   15.908  159.300   22.213  139.636   22.794  117.201   8.3215  109.548   9.1600 7.652100 12.37554 
1 1 1   -1   31    4 o   34.171   8.7877   13.996   6.9223   17.571   8.9443   8.6560   10.931   38.272   10.063   31.038   11.528 7.234173 15.30226 
1 1 1   -1   31    5 o   48.914   10.084   28.703   10.931   28.703   10.931   0.0000   0.0000   48.914   10.084  ?   ?  0.000000 10.08371 
1 1 1   -1   31    6 o  175.561   9.3989  357.446   37.689  357.446   37.689   0.0000   0.0000  175.561   9.3989  ?   ?  0.000000 9.398915 
1 1 1   -1   31    7 o   91.131   6.5592   96.102   13.611  115.259   19.537   78.033   18.974   99.528   8.6484   81.419   10.403 18.10899 13.52851 
1 1 1   -1   31    8 o   75.995   8.7714   67.602   15.001   0.0000   0.0000   67.602   15.001  ?   ?    75.995   8.7714 0.000000 8.771399 
1 1 1   -1   31    9 o  188.869   6.9193  411.566   29.908  462.240   42.916  363.714   41.703  199.635   9.4038  176.809   10.334 22.82600 13.97217 
1 1 1   -1   31   10 o   82.515   8.4608   79.485   15.778   0.0000   0.0000   79.485   15.778  ?   ?    82.515   8.4608 0.000000 8.460791 
1 1 1   -1   31   11 o  124.089   8.6392  178.917   24.422   0.0000   0.0000  178.917   24.422  ?   ?   124.089   8.6392 0.000000 8.639165 
1 1 1   -1   31   12 o  294.654   8.6776  1005.42   58.552  976.445   84.194  1032.55   81.482  288.672   12.754  297.242   11.982 -8.570313 17.49987 
1 1 1   -1   31   13 o  114.502   6.3753  151.536   16.668  142.382   24.142  159.874   23.041  110.380   9.6375  117.222   8.6349 -6.842010 12.93992 
1 1 1   -1   31   14 o  172.911   6.9904  345.630   27.652  375.331   40.965  320.770   37.479  179.419   9.9992  165.852   9.9026 13.56677 14.07282 
1 1 1   -1   31   15 o  109.400   10.285  140.606   25.492  140.606   25.492   0.0000   0.0000  109.400   10.285  ?   ?  0.000000 10.28500 
1 1 1   -1   31   16 o   93.661   6.8401  101.882   14.585  134.705   23.170   80.340   18.771  107.174   9.5299   82.409   10.150 24.76462 13.92289 
1 1 1   -1   31   17 o  187.878   7.4024  409.479   31.820  365.960   47.081  446.072   43.172  176.004   11.736  195.294   9.6732 -19.29083 15.20863 
1 1 1   -1   31   18 o   88.893   11.155   94.354   22.233   94.354   22.233   0.0000   0.0000   88.893   11.155  ?   ?  0.000000 11.15510 
1 1 1   -1   31   19 o   80.776   8.0634   76.718   14.732   76.718   14.732   0.0000   0.0000   80.776   8.0634  ?   ?  0.000000 8.063418 
1 1 1   -1   32    1 o  235.000   7.4721  637.484   40.203  684.482   56.094  587.843   57.649  242.821   10.099  224.656   11.229 18.16527 15.10257 
1 1 1   -1   32    2 o  155.288   6.4831  278.149   23.028  304.331   31.932  249.774   33.242  162.064   8.6259  146.501   9.9571 15.56287 13.17384 
1 1 1   -1   32    3 o  178.661   6.7356  368.203   27.538  376.607   38.176  359.086   39.761  180.186   9.2733  175.785   9.9069 4.400391 13.56985 
1 1 1   -1   32    4 o  217.488   10.144  549.518   50.439  549.518   50.439   0.0000   0.0000  217.488   10.144  ?   ?  0.000000 10.14441 
1 1 1   -1   32    5 o   87.388   6.3550   88.392   12.644   94.117   17.104   81.493   18.775   89.875   8.3990   83.265   10.039 6.609505 13.08878 
1 1 1   -1   32    6 o  122.899   8.7565  175.518   24.509  175.518   24.509   0.0000   0.0000  122.899   8.7565  ?   ?  0.000000 8.756526 
1 1 1   -1   32    8 o  178.415   6.8702  367.513   28.047  416.230   40.034  320.553   39.306  189.349   9.2508  165.823   10.392 23.52661 13.91302 
1 1 1   -1   32    9 o  207.949   7.1826  499.521   34.189  534.716   48.962  466.031   47.761  214.395   9.9894  199.979   10.455 14.41574 14.45976 
1 1 1   -1   32   10 o  145.659   6.4353  244.984   21.435  322.359   31.173  175.590   29.522  166.772   8.1788  122.423   10.624 44.34876 13.40776 
1 1 1   -1   32   11 o  166.512   9.4445  322.676   35.904   0.0000   0.0000  322.676   35.904  ?   ?   166.512   9.4445 0.000000 9.444544 
1 1 1   -1   32   12 o   43.883   7.7929   22.920   7.5524   20.591   10.644   25.280   10.718   41.300   11.033   45.709   10.456 -4.409344 15.20031 
1 1 1   -1   32   13 f  134.380   6.7046  208.980   20.589  254.438   30.900  172.685   27.611  147.727   9.1696  121.381   10.012 26.34615 13.57627 
1 1 1   -1   32   14 o   29.732   9.6753   9.9655   7.5598   32.199   12.203  -3.8802   9.6302   51.584   10.672   21.462   9.5875 30.12181 14.34609 
1 1 1   -1   32   15 o  109.191   6.6441  138.315   16.552  119.821   25.245  152.262   21.923  100.479   11.147  114.179   8.4350 -13.69971 13.97872 
1 1 1   -1   32   16 o  182.192   11.058  391.806   45.967  391.806   45.967   0.0000   0.0000  182.192   11.058  ?   ?  0.000000 11.05775 
1 1 1   -1   32   17 o   74.950   7.0210   65.709   11.923   31.173   18.734   89.219   15.458   50.340   15.065   87.248   7.8109 -36.90841 16.96937 
1 1 1   -1   32   18 o   28.206   11.220   5.2904   10.867   5.2904   10.867   0.0000   0.0000   28.206   11.220  ?   ?  0.000000 11.22047 
1 1 1   -1   32   19 o   88.822   11.908   95.755   23.636   95.755   23.636   0.0000   0.0000   88.822   11.908  ?   ?  0.000000 11.90753 
1 1 1   -1   32   20 o   16.536   7.6967  -6.2621   7.0867  -6.2621   7.0867   0.0000   0.0000   16.536   7.6967  ?   ?  0.000000 7.696711 
1 1 1   -1   33    1 o   20.949   9.5391  -6.2664   10.075   0.0000   0.0000  -6.2664   10.075  ?   ?    20.949   9.5391 0.000000 9.539139 
1 1 1   -1   33    2 o  353.664   9.5399  1450.95   77.275  1425.06  108.318  1477.78  110.274  348.367   13.589  354.764   13.584 -6.397064 19.21470 
1 1 1   -1   33    3 o  235.671   10.523  646.748   56.706  646.748   56.706   0.0000   0.0000  235.671   10.523  ?   ?  0.000000 10.52260 
1 1 1   -1   33    4 o  108.359   6.3188  135.727   15.628  124.110   21.288  149.307   23.017  103.122   9.0981  113.211   8.9413 -10.08808 12.75621 
1 1 1   -1   33    5 o  237.777   7.5737  653.575   41.231  642.484   57.745  665.112   58.891  234.742   10.759  238.839   10.784 -4.096863 15.23307 
1 1 1   -1   33    6 o   41.450   12.251   20.418   12.450   0.0000   0.0000   20.418   12.450  ?   ?    41.450   12.251 0.000000 12.25078 
1 1 1   -1   33    7 o   40.639   11.953   19.641   11.877   19.641   11.877   0.0000   0.0000   40.639   11.953  ?   ?  0.000000 11.95335 
1 1 1   -1   33    8 o  128.790   9.4319  193.491   27.654  193.491   27.654   0.0000   0.0000  128.790   9.4319  ?   ?  0.000000 9.431930 
1 1 1   -1   33    9 o  137.995   6.4805  220.087   20.444  248.832   29.194  192.429   28.637  146.269   8.7464  128.308   9.8103 17.96059 13.14315 
1 1 1   -1   33   10 f  149.445   6.5654  258.223   22.438  244.672   32.121  271.136   31.356  144.711   9.7394  152.573   9.0050 -7.861786 13.26441 
1 1 1   -1   33   11 o   72.841   6.5789   61.747   10.867   50.505   15.712   72.059   15.048   64.891   10.951   78.369   8.5124 -13.47721 13.87034 
1 1 1   -1   33   12 o  150.186   9.2459  263.480   31.679   0.0000   0.0000  263.480   31.679  ?   ?   150.186   9.2459 0.000000 9.245872 
1 1 1   -1   33   13 o   83.462   6.7929   81.092   12.885  108.986   19.513   59.526   17.157   96.358   8.9353   70.452   10.981 25.90590 14.15702 
1 1 1   -1   33   14 o  130.975   10.279  202.319   30.616  202.319   30.616   0.0000   0.0000  130.975   10.279  ?   ?  0.000000 10.27910 
1 1 1   -1   33   15 o  181.708   7.1336  383.713   29.658  444.806   44.139  333.430   40.044  194.434   9.9357  168.039   10.447 26.39473 14.41711 
1 1 1   -1   33   16 o   57.601   13.393   41.363   17.350   41.363   17.350   0.0000   0.0000   57.601   13.393  ?   ?  0.000000 13.39345 
1 1 1   -1   33   17 o   45.946   8.4966   25.463   8.6199   33.895   14.243   20.589   10.828   52.252   12.125   40.942   11.210 11.30997 16.51306 
1 1 1   -1   33   19 f   40.779   12.885   20.195   13.479   20.195   13.479   0.0000   0.0000   40.779   12.885  ?   ?  0.000000 12.88512 
1 1 1   -1   33   20 o   61.375   13.368   47.815   18.274   47.815   18.274   0.0000   0.0000   61.375   13.368  ?   ?  0.000000 13.36760 
1 1 1   -1   34    1 o  285.032   8.3272  941.398   54.353  993.173   76.016  887.239   77.746  291.406   11.401  274.917   12.368 16.48987 16.82108 
1 1 1   -1   34    3 o   53.584   7.4594   33.801   8.9151   36.420   11.270   29.424   14.572   55.311   9.2122   49.173   12.804 6.138229 15.77323 
1 1 1   -1   34    4 o  142.065   6.4514  233.237   20.956  227.580   28.875  239.533   30.460  139.775   9.0603  143.347   9.3198 -3.572403 12.99801 
1 1 1   -1   34    5 o   90.496   9.6607   96.221   19.732   0.0000   0.0000   96.221   19.732  ?   ?    90.496   9.6607 0.000000 9.660704 
1 1 1   -1   34    6 o   91.802   6.4211   97.683   13.428   67.809   18.139  133.908   19.974   75.518   10.783  107.226   8.1877 -31.70831 13.53949 
1 1 1   -1   34    7 o   46.159   8.8278   25.535   9.0010   36.594   12.816   14.769   12.645   55.127   10.525   36.758   12.527 18.36908 16.36150 
1 1 1   -1   34    8 o   94.870   9.5477  105.795   20.483  105.795   20.483   0.0000   0.0000   94.870   9.5477  ?   ?  0.000000 9.547693 
1 1 1   -1   34    9 o   91.639   9.2332   98.687   19.133   98.687   19.133   0.0000   0.0000   91.639   9.2332  ?   ?  0.000000 9.233227 
1 1 1   -1   34   10 o   77.576   6.5396   70.034   11.522   70.389   16.595   69.704   16.009   77.116   9.5941   76.813   9.2794 0.3034286 13.34741 
1 1 1   -1   34   11 o   99.178   6.8386  114.380   15.453  133.777   24.390  101.370   19.973  106.443   10.117   92.698   9.5349 13.74521 13.90183 
1 1 1   -1   34   12 o   22.127   8.6144   3.5849   6.2850 -16.0415   12.631   10.043   7.2456   20.430   9.7384   29.580   9.4588 -9.150326 13.57588 
1 1 1   -1   34   13 o   49.364   10.783   29.801   11.860   0.0000   0.0000   29.801   11.860  ?   ?    49.364   10.783 0.000000 10.78272 
1 1 1   -1   34   14 o   60.284   7.4530   42.913   10.081   46.754   15.644   40.186   13.183   61.851   11.455   57.543   10.375 4.307465 15.45498 
1 1 1   -1   34   15 o   32.274   9.0381   12.591   6.9513   14.948   12.230   11.466   8.4488   36.324   12.321   31.525   10.226 4.799030 16.01180 
1 1 1   -1   34   16 o   16.131   6.9667  -0.4602   4.7072  -3.6581   11.657   0.1628   5.1453   23.835   10.604   17.395   7.3927 6.440010 12.92670 
1 1 1   -1   34   17 o   72.243   11.749   64.198   18.790   64.198   18.790   0.0000   0.0000   72.243   11.749  ?   ?  0.000000 11.74881 
1 1 1   -1   34   18 o   32.697   11.863   11.145   11.468   11.145   11.468   0.0000   0.0000   32.697   11.863  ?   ?  0.000000 11.86307 
1 1 1   -1   34   19 o   53.137   13.594   36.246   16.624   36.246   16.624   0.0000   0.0000   53.137   13.594  ?   ?  0.000000 13.59366 
1 1 1   -1   34   20 o   36.080   12.577   14.922   12.770   14.922   12.770   0.0000   0.0000   36.080   12.577  ?   ?  0.000000 12.57666 
1 1 1   -1   35    1 o   90.297   9.0456   95.647   18.473   95.647   18.473   0.0000   0.0000   90.297   9.0456  ?   ?  0.000000 9.045617 
1 1 1   -1   35    2 o   53.583   8.0113   33.978   9.5392   45.031   12.507   18.607   14.749   61.604   9.1324   40.611   13.529 20.99323 16.32277 
1 1 1   -1   35    3 o  138.071   9.4955  222.977   29.872   0.0000   0.0000  222.977   29.872  ?   ?   138.071   9.4955 0.000000 9.495491 
1 1 1   -1   35    4 o   35.092   12.366   12.885   12.367   0.0000   0.0000   12.885   12.367  ?   ?    35.092   12.366 0.000000 12.36605 
1 1 1   -1   35    5 o   80.394   6.6393   75.188   12.127   70.679   16.388   80.646   18.030   77.340   9.4386   82.618   9.7044 -5.278229 13.53739 
1 1 1   -1   35    6 o  139.509   6.5241  225.407   20.807  239.004   29.194  211.369   29.663  143.026   8.9488  134.243   9.7044 8.783173 13.20066 
1 1 1   -1   35    7 o  136.844   6.6014  217.043   20.648  208.304   29.115  225.885   29.287  133.236   9.5967  138.882   9.2514 -5.646042 13.32983 
1 1 1   -1   35    8 o  148.477   6.6914  255.644   22.717  259.626   32.200  251.698   32.055  148.771   9.4909  146.434   9.6019 2.337173 13.50084 
1 1 1   -1   35    9 f  100.771   9.1588  119.574   20.927  119.574   20.927   0.0000   0.0000  100.771   9.1588  ?   ?  0.000000 9.158766 
1 1 1   -1   35   10 o  126.530   10.536  189.779   30.285  189.779   30.285   0.0000   0.0000  126.530   10.536  ?   ?  0.000000 10.53622 
1 1 1   -1   35   11 o  123.890   6.7772  178.633   19.175  217.491   29.327  149.619   25.342  135.796   9.4803  112.351   9.9416 23.44477 13.73726 
1 1 1   -1   35   12 o   22.061   9.0178   2.2218   7.2320   14.118   13.531  -2.5356   8.5567   36.340   12.922   20.643   9.1401 15.69681 15.82819 
1 1 1   -1   35   13 o  121.607   9.1285  174.918   25.262   0.0000   0.0000  174.918   25.262  ?   ?   121.607   9.1285 0.000000 9.128469 
1 1 1   -1   35   14 o   82.210   9.2309   80.634   17.097   0.0000   0.0000   80.634   17.097  ?   ?    82.210   9.2309 0.000000 9.230914 
1 1 1   -1   35   15 o   37.424   8.7787   17.151   7.4005   14.152   12.569   18.743   9.1560   35.669   12.474   38.975   10.149 -3.306129 16.08145 
1 1 1   -1   35   16 o   22.273   8.1421   4.8051   5.4165  -8.9627   12.292   8.1225   6.0339   22.223   10.272   26.584   8.6434 -4.360556 13.42464 
1 1 1   -1   35   17 o   47.080   12.846   28.172   14.246   28.172   14.246   0.0000   0.0000   47.080   12.846  ?   ?  0.000000 12.84551 
1 1 1   -1   35   18 o   68.075   12.156   58.196   18.274   58.196   18.274   0.0000   0.0000   68.075   12.156  ?   ?  0.000000 12.15608 
1 1 1   -1   35   19 o   34.458   10.439   14.577   8.9550   14.577   8.9550   0.0000   0.0000   34.458   10.439  ?   ?  0.000000 10.43855 
1 1 1   -1   35   20 o   34.197   12.389   12.910   12.502   12.910   12.502   0.0000   0.0000   34.197   12.389  ?   ?  0.000000 12.38915 
1 1 1   -1   36    1 o  119.060   6.4617  164.377   17.571  152.300   23.955  178.441   25.850  113.893   9.2545  123.351   9.2080 -9.457596 13.05504 
1 1 1   -1   36    2 o  140.466   6.4465  228.641   20.703  231.720   28.279  225.087   30.391  140.754   8.8084  138.445   9.6359 2.308655 13.05520 
1 1 1   -1   36    3 o  158.876   9.5600  296.141   34.658   0.0000   0.0000  296.141   34.658  ?   ?   158.876   9.5600 0.000000 9.559988 
1 1 1   -1   36    4 o   39.851   12.537   18.750   12.775   0.0000   0.0000   18.750   12.775  ?   ?    39.851   12.537 0.000000 12.53739 
1 1 1   -1   36    5 o  146.767   9.5228  253.204   31.867   0.0000   0.0000  253.204   31.867  ?   ?   146.767   9.5228 0.000000 9.522779 
1 1 1   -1   36    6 o  131.636   6.6238  201.280   19.924  182.420   27.980  220.682   28.379  124.280   9.9027  137.071   9.0826 -12.79102 13.43715 
1 1 1   -1   36    7 o   57.869   8.1174   39.767   10.473   48.961   14.298   29.125   15.384   63.785   10.115   48.495   13.395 15.29023 16.78540 
1 1 1   -1   36    8 o  153.642   6.7759  274.565   23.807  271.944   33.772  277.155   33.566  151.730   9.7609  153.255   9.6022 -1.524673 13.69225 
1 1 1   -1   36    9 o   66.201   8.6998   52.187   12.884   68.036   20.149   41.224   16.757   74.552   12.212   57.477   13.021 17.07505 17.85104 
1 1 1   -1   36   10 o   83.835   12.177   85.874   22.718   85.874   22.718   0.0000   0.0000   83.835   12.177  ?   ?  0.000000 12.17671 
1 1 1   -1   36   11 o   52.764   8.9443   33.613   10.433   31.551   16.056   35.119   13.725   50.039   13.631   53.201   11.583 -3.161858 17.88729 
1 1 1   -1   36   12 o  196.377   7.3646  451.368   33.096  503.592   48.743  406.700   45.079  205.371   10.387  184.270   10.718 21.10017 14.92510 
1 1 1   -1   36   13 o   70.492   7.1562   58.662   11.404   77.604   17.331   44.196   15.146   80.331   9.6008   59.689   11.486 20.64256 14.96981 
1 1 1   -1   36   14 o   27.373   9.9799   7.5257   8.1297   0.0000   0.0000   7.5257   8.1297  ?   ?    27.373   9.9799 0.000000 9.979906 
1 1 1   -1   36   15 o   82.719   6.7544   80.552   12.697   97.080   19.568   68.534   16.686   89.692   9.6697   75.097   9.9361 14.59450 13.86465 
1 1 1   -1   36   16 o  104.719   6.9627  129.180   16.620  145.182   26.126  118.303   21.540  109.192   10.569   98.992   9.6126 10.19952 14.28682 
1 1 1   -1   36   17 o   53.360   7.9965   34.388   9.4808   33.665   15.437   34.827   12.013   50.999   13.127   52.898   10.277 -1.898678 16.67134 
1 1 1   -1   36   18 o   34.294   12.277   13.217   12.234   13.217   12.234   0.0000   0.0000   34.294   12.277  ?   ?  0.000000 12.27740 
1 1 1   -1   36   19 o   37.768   10.703   18.017   9.6884   18.017   9.6884   0.0000   0.0000   37.768   10.703  ?   ?  0.000000 10.70303 
1 1 1   -1   36   20 o   31.146   12.101   9.0189   12.382   9.0189   12.382   0.0000   0.0000   31.146   12.101  ?   ?  0.000000 12.10089 
1 1 1   -1   37    1 o   88.684   8.8679   92.924   17.787   92.924   17.787   0.0000   0.0000   88.684   8.8679  ?   ?  0.000000 8.867897 
1 1 1   -1   37    2 o  123.049   9.5791  178.960   26.808   0.0000   0.0000  178.960   26.808  ?   ?   123.049   9.5791 0.000000 9.579126 
1 1 1   -1   37    3 f  108.174   6.3885  136.146   15.772  126.342   21.289  148.073   23.481  103.409   9.0723  111.951   9.2314 -8.541862 12.94312 
1 1 1   -1   37    4 o   86.459   6.3815   87.167   12.559   70.608   17.111  106.508   18.492   76.787   9.9547   95.004   8.5832 -18.21746 13.14407 
1 1 1   -1   37    5 o  129.653   9.5570  199.101   28.206   0.0000   0.0000  199.101   28.206  ?   ?   129.653   9.5570 0.000000 9.557019 
1 1 1   -1   37    6 o   78.543   10.734   74.541   18.823   0.0000   0.0000   74.541   18.823  ?   ?    78.543   10.734 0.000000 10.73429 
1 1 1   -1   37    7 o  130.803   6.6683  199.584   19.929  198.313   28.074  200.875   28.296  129.219   9.5447  130.048   9.5580 -0.8297882 13.50759 
1 1 1   -1   37    8 o   20.423   8.9966  -1.9621   8.1897 -12.2688   15.033   2.3879   9.7662   24.097   11.214   25.036   10.381 -0.9397449 15.28148 
1 1 1   -1   37    9 o   59.764   8.8101   42.943   11.709   63.549   17.689   26.874   15.620   72.114   11.052   46.302   13.732 25.81158 17.62666 
1 1 1   -1   37   10 o   77.087   7.5907   70.298   13.240   78.905   20.026   63.614   17.648   80.345   11.175   72.066   11.033 8.279388 15.70329 
1 1 1   -1   37   11 o   87.530   10.919   93.435   21.435   93.435   21.435   0.0000   0.0000   87.530   10.919  ?   ?  0.000000 10.91933 
1 1 1   -1   37   12 o   19.858   8.7578  -1.8544   7.7819   13.536   12.396 -11.8652   9.9974   34.922   12.374   18.342   8.7207 16.58038 15.13789 
1 1 1   -1   37   13 o   65.771   11.656   54.065   16.932   54.065   16.932   0.0000   0.0000   65.771   11.656  ?   ?  0.000000 11.65618 
1 1 1   -1   37   14 o   71.057   6.9087   59.788   11.112   81.600   17.219   44.221   14.546   82.135   9.3089   59.490   11.074 22.64428 14.46648 
1 1 1   -1   37   15 o   27.969   9.7266   8.6689   7.6356   0.0000   0.0000   8.6689   7.6356  ?   ?    27.969   9.7266 0.000000 9.726636 
1 1 1   -1   37   16 o   28.579   10.933   7.5529   9.9962   7.5529   9.9962   0.0000   0.0000   28.579   10.933  ?   ?  0.000000 10.93302 
1 1 1   -1   37   17 o   63.203   7.6340   48.056   10.837   41.671   17.543   51.997   13.781   56.067   13.754   64.963   9.5376 -8.896072 16.73752 
1 1 1   -1   37   18 o   38.844   12.906   18.970   13.425   18.970   13.425   0.0000   0.0000   38.844   12.906  ?   ?  0.000000 12.90645 
1 1 1   -1   37   19 o   34.802   10.888   15.168   9.6487   15.168   9.6487   0.0000   0.0000   34.802   10.888  ?   ?  0.000000 10.88849 
1 1 1   -1   37   20 o   40.640   10.940   21.322   10.417   21.322   10.417   0.0000   0.0000   40.640   10.940  ?   ?  0.000000 10.94041 
1 1 1   -1   38    1 o   20.865   9.0967  -1.2084   8.1822  -1.2084   8.1822   0.0000   0.0000   20.865   9.0967  ?   ?  0.000000 9.096729 
1 1 1   -1   38    2 o   69.182   9.5438   57.623   14.733   57.623   14.733   0.0000   0.0000   69.182   9.5438  ?   ?  0.000000 9.543789 
1 1 1   -1   38    3 o   34.613   9.5867   14.641   7.8676   8.0543   10.082   24.902   12.583   29.397   11.040   44.645   12.026 -15.24776 16.32550 
1 1 1   -1   38    4 o   73.939   6.8890   64.320   11.543   75.595   15.285   49.357   17.608   79.705   8.4961   62.752   12.677 16.95324 15.26057 
1 1 1   -1   38    5 o   90.225   6.7625   95.488   13.885   79.867   18.763  114.400   20.645   81.228   10.308   97.849   9.3159 -16.62158 13.89415 
1 1 1   -1   38    6 o   31.273   12.086   8.4370   12.303   0.0000   0.0000   8.4370   12.303  ?   ?    31.273   12.086 0.000000 12.08605 
1 1 1   -1   38    7 o   48.049   12.456   29.228   13.832   0.0000   0.0000   29.228   13.832  ?   ?    48.049   12.456 0.000000 12.45581 
1 1 1   -1   38    8 o   41.980   10.324   21.953   9.8651   12.881   15.606   27.992   12.732   36.151   13.701   47.090   11.815 -10.93945 18.09146 
1 1 1   -1   38    9 o   97.252   7.1368  111.535   15.800   95.543   23.324  125.100   21.480   87.814   11.891  102.069   9.2816 -14.25526 15.08477 
1 1 1   -1   38   10 o   90.862   7.3717   97.728   15.223   97.203   23.335   98.116   20.086   88.514   11.793   89.923   9.9078 -1.409401 15.40267 
1 1 1   -1   38   11 o  113.170   6.8667  150.878   17.731  192.904   26.254  115.634   24.042  126.770   9.0944   96.954   11.012 29.81642 14.28188 
1 1 1   -1   38   12 o  130.326   10.737  207.938   31.794  207.938   31.794   0.0000   0.0000  130.326   10.737  ?   ?  0.000000 10.73686 
1 1 1   -1   38   13 o  123.659   6.9024  180.579   19.489  198.783   28.773  165.146   26.493  127.827   9.8959  116.363   10.029 11.46438 14.08948 
1 1 1   -1   38   14 o   59.724   7.3038   42.781   9.7921   64.101   15.394   28.292   12.691   72.284   9.5211   46.844   11.820 25.43974 15.17743 
1 1 1   -1   38   15 o   32.227   8.7267   12.916   6.6045   12.602   10.737   13.106   8.3766   32.953   11.529   32.628   10.136 0.3246040 15.35105 
1 1 1   -1   38   16 o   46.598   10.915   27.882   11.454   0.0000   0.0000   27.882   11.454  ?   ?    46.598   10.915 0.000000 10.91495 
1 1 1   -1   38   17 o   49.406   8.4609   30.132   9.2385   18.941   15.882   35.856   11.358   39.193   13.993   53.488   9.6164 -14.29473 16.97899 
1 1 1   -1   38   18 o   26.700   11.122   3.6693   11.281   3.6693   11.281   0.0000   0.0000   26.700   11.122  ?   ?  0.000000 11.12150 
1 1 1   -1   39    1 o   70.101   6.6648   57.931   10.582   58.538   14.182   57.169   15.894   69.663   9.0976   68.291   10.487 1.372070 13.88317 
1 1 1   -1   39    2 o   85.413   9.0548   87.594   17.460   87.594   17.460   0.0000   0.0000   85.413   9.0548  ?   ?  0.000000 9.054770 
1 1 1   -1   39    3 o   24.269   9.7409   3.7584   8.2640   3.7584   8.2640   0.0000   0.0000   24.269   9.7409  ?   ?  0.000000 9.740862 
1 1 1   -1   39    4 o   31.565   9.6985   12.016   7.6944   13.427   9.3993   9.1494   13.397   33.517   10.779   32.342   12.581 1.175381 16.56688 
1 1 1   -1   39    5 o   32.757   10.909   12.571   9.5905   12.809   13.856   12.352   13.288   35.013   12.984   34.393   12.722 0.6201973 18.17766 
1 1 1   -1   39    6 o   57.242   8.6800   39.755   11.034   23.721   16.069   54.057   15.176   43.456   14.104   66.251   10.329 -22.79583 17.48161 
1 1 1   -1   39    7 o   42.854   12.737   23.359   13.428   0.0000   0.0000   23.359   13.428  ?   ?    42.854   12.737 0.000000 12.73741 
1 1 1   -1   39    8 o   33.398   12.445   11.545   12.760   0.0000   0.0000   11.545   12.760  ?   ?    33.398   12.445 0.000000 12.44547 
1 1 1   -1   39    9 o   68.613   8.1001   56.639   12.496   58.209   18.699   55.372   16.796   67.490   12.548   66.340   11.459 1.150642 16.99243 
1 1 1   -1   39   10 o   55.895   9.4127   38.536   11.633   59.059   18.737   25.665   14.839   67.909   12.496   44.498   13.428 23.41023 18.34322 
1 1 1   -1   39   11 o  116.079   6.9773  159.646   18.481  224.088   27.763  108.368   24.766  136.221   8.9399   92.654   11.937 43.56670 14.91340 
1 1 1   -1   39   12 o   38.223   13.536   17.588   14.834   17.588   14.834   0.0000   0.0000   38.223   13.536  ?   ?  0.000000 13.53650 
1 1 1   -1   39   13 o   23.799   10.176   0.9493   9.8548   0.9493   9.8548   0.0000   0.0000   23.799   10.176  ?   ?  0.000000 10.17612 
1 1 1   -1   39   14 o   49.218   7.9834   29.687   8.6992   36.190   13.902   25.502   11.153   52.704   11.800   44.423   11.008 8.281422 16.13767 
1 1 1   -1   39   15 f   22.881   8.4325   5.2475   5.8286   0.3025   10.238   7.6188   7.0898   23.737   10.263   26.309   9.3541 -2.571909 13.88637 
1 1 1   -1   39   16 o   47.301   11.092   29.097   11.817   0.0000   0.0000   29.097   11.817  ?   ?    47.301   11.092 0.000000 11.09165 
1 1 1   -1   39   17 f   24.764   10.356   2.8020   9.8373   2.8020   9.8373   0.0000   0.0000   24.764   10.356  ?   ?  0.000000 10.35568 
1 1 1   -1   40    1 o   82.003   9.2124   81.592   17.019   81.592   17.019   0.0000   0.0000   82.003   9.2124  ?   ?  0.000000 9.212422 
1 1 1   -1   40    2 o   69.087   7.1700   56.848   11.191   46.955   14.618   70.858   17.395   61.273   10.801   75.830   10.270 -14.55700 14.90436 
1 1 1   -1   40    3 f   71.239   9.5334   62.114   15.179   62.114   15.179   0.0000   0.0000   71.239   9.5334  ?   ?  0.000000 9.533386 
1 1 1   -1   40    4 o   24.671   10.486   1.3059   10.356   1.3059   10.356   0.0000   0.0000   24.671   10.486  ?   ?  0.000000 10.48644 
1 1 1   -1   40    5 o   21.514   9.3727  -0.7902   8.6723  -8.4988   14.156   3.8407   10.972   24.113   11.101   26.796   11.047 -2.683678 15.66144 
1 1 1   -1   40    6 o   37.663   10.892   17.913   9.9355   11.112   15.592   22.562   12.891   34.522   13.531   41.891   12.487 -7.368999 18.41246 
1 1 1   -1   40    7 o  107.000   7.1781  136.069   17.505  126.846   25.600  144.168   23.991  100.731   11.280  108.567   9.7430 -7.835747 14.90487 
1 1 1   -1   40    8 o   47.493   12.245   29.430   13.417   0.0000   0.0000   29.430   13.417  ?   ?    47.493   12.245 0.000000 12.24486 
1 1 1   -1   40    9 o   87.279   10.002   94.278   19.651   0.0000   0.0000   94.278   19.651  ?   ?    87.279   10.002 0.000000 10.00202 
1 1 1   -1   40   10 o   33.824   10.766   14.209   9.3946   19.365   14.915   10.818   12.095   39.301   13.598   32.097   12.085 7.204262 18.19200 
1 1 1   -1   40   11 o   80.715   7.7286   78.622   14.126   98.028   21.296   63.374   18.877   88.262   10.746   69.838   12.237 18.42374 16.28542 
1 1 1   -1   40   12 o   89.860   7.4480   97.141   15.205  113.824   23.136   84.457   20.173   94.949   10.822   81.481   11.087 13.46790 15.49361 
1 1 1   -1   40   13 o   40.846   12.713   22.029   13.171   22.029   13.171   0.0000   0.0000   40.846   12.713  ?   ?  0.000000 12.71291 
1 1 1   -1   40   14 o   50.608   9.5291   32.387   10.650   26.996   15.008   37.855   15.115   44.601   13.514   53.157   12.597 -8.555870 18.47480 
1 1 1   -1   40   15 o   24.956   8.9348   6.7910   6.4793   13.787   11.092   3.1677   7.9828   33.639   11.722   23.109   9.4635 10.53008 15.06511 
1 1 1   -1   40   16 o   38.630   12.566   19.603   12.753   19.603   12.753   0.0000   0.0000   38.630   12.566  ?   ?  0.000000 12.56634 
1 1 1   -1   41    1 f   82.133   6.9517   80.391   12.966   74.382   17.040   88.656   19.985   77.553   9.8030   84.273   10.577 -6.719208 14.42116 
1 1 1   -1   41    2 o   87.146   6.8953   90.410   13.663   75.223   18.140  110.321   20.771   77.592   10.465   94.672   9.7080 -17.07958 14.27419 
1 1 1   -1   41    3 o   71.679   7.8252   62.046   12.650   64.844   17.821   59.205   17.959   71.472   11.248   67.799   11.993 3.672249 16.44256 
1 1 1   -1   41    4 o   40.619   13.685   21.150   15.087   21.150   15.087   0.0000   0.0000   40.619   13.685  ?   ?  0.000000 13.68496 
1 1 1   -1   41    5 o   60.225   13.868   48.905   18.751   48.905   18.751   0.0000   0.0000   60.225   13.868  ?   ?  0.000000 13.86830 
1 1 1   -1   41    6 o   50.764   9.9434   32.620   11.157   37.931   17.117   28.695   14.712   52.798   13.939   46.281   13.214 6.517113 19.20691 
1 1 1   -1   41    7 o   49.256   9.8461   30.748   10.729   38.338   16.830   25.551   13.926   53.113   13.724   43.795   12.959 9.317936 18.87595 
1 1 1   -1   41    8 o   50.543   9.9397   32.459   11.106   37.744   16.876   28.421   14.751   52.531   13.827   45.890   13.271 6.641270 19.16584 
1 1 1   -1   41    9 f   83.027   10.487   87.154   19.516   0.0000   0.0000   87.154   19.516  ?   ?    83.027   10.487 0.000000 10.48687 
1 1 1   -1   41   10 o   31.299   10.770   11.779   9.3507   18.606   14.972   7.4130   11.973   38.321   13.597   29.414   11.752 8.906216 17.97183 
1 1 1   -1   41   11 o   36.828   10.404   17.549   9.1686   26.055   13.915   11.022   12.189   43.865   12.948   31.934   12.107 11.93149 17.72625 
1 1 1   -1   41   12 o   43.612   10.059   24.558   9.8520   27.653   15.034   22.229   13.043   44.906   13.508   40.780   12.644 4.125267 18.50261 
1 1 1   -1   41   13 o   82.527   7.3630   82.425   13.784  102.324   19.980   64.353   19.040   90.253   9.8148   69.613   12.385 20.63945 15.80257 
1 1 1   -1   41   14 o   53.686   12.714   39.235   15.404   39.235   15.404   0.0000   0.0000   53.686   12.714  ?   ?  0.000000 12.71384 
1 1 1   -1   41   15 o   52.613   13.071   38.285   15.695   38.285   15.695   0.0000   0.0000   52.613   13.071  ?   ?  0.000000 13.07098 
1 1 1   -1   41   16 o   48.272   13.044   32.617   14.774   32.617   14.774   0.0000   0.0000   48.272   13.044  ?   ?  0.000000 13.04357 
1 1 1   -1   42    1 o   22.969   9.0608   4.2046   7.0309   1.0659   8.2071   12.862   13.630   21.884   9.3198   33.956   12.819 -12.07210 15.84856 
1 1 1   -1   42    2 o   36.685   10.211   17.337   8.9014   24.248   12.458   10.129   12.723   42.671   12.152   31.663   12.276 11.00864 17.27331 
1 1 1   -1   42    3 o   66.814   12.101   58.726   17.852   0.0000   0.0000   58.726   17.852  ?   ?    66.814   12.101 0.000000 12.10070 
1 1 1   -1   42    4 o   58.855   8.9648   43.226   11.714   56.814   16.945   30.788   16.211   65.958   11.632   47.144   13.991 18.81433 18.19442 
1 1 1   -1   42    5 o   37.515   13.256   17.887   14.220   17.887   14.220   0.0000   0.0000   37.515   13.256  ?   ?  0.000000 13.25621 
1 1 1   -1   42    6 o   27.148   11.969  -0.3609   14.525  -0.3609   14.525   0.0000   0.0000   27.148   11.969  ?   ?  0.000000 11.96907 
1 1 1   -1   42    7 o   73.255   7.9644   65.712   13.160   53.227   20.172   74.962   17.363   61.469   14.544   76.879   10.096 -15.41047 17.70444 
1 1 1   -1   42    8 o   47.793   9.9395   29.430   10.535   22.891   16.691   33.759   13.582   41.187   14.377   50.148   11.979 -8.960491 18.71358 
1 1 1   -1   42    9 o   46.858   9.8498   28.284   10.244   25.368   16.515   30.108   13.060   42.846   14.317   47.262   12.027 -4.416073 18.69772 
1 1 1   -1   42   10 o   43.208   12.794   25.503   13.568   0.0000   0.0000   25.503   13.568  ?   ?    43.208   12.794 0.000000 12.79391 
1 1 1   -1   42   11 o   65.500   8.4038   53.222   12.328   54.456   19.259   52.365   16.047   62.507   13.809   62.963   11.543 -0.4568443 17.99774 
1 1 1   -1   42   12 o   55.425   9.5567   39.248   11.704   61.187   17.838   22.663   15.510   67.737   11.923   40.661   13.874 27.07619 18.29285 
1 1 1   -1   42   13 o   26.599   10.999   4.8136   10.921   4.8136   10.921   0.0000   0.0000   26.599   10.999  ?   ?  0.000000 10.99884 
1 1 1   -1   42   14 o   0.0000   0.0000 -21.9576   4.9859 -21.9576   4.9859   0.0000   0.0000   0.0000   0.0000  ?   ?  0.000000 0.000000 
1 1 1   -1   42   15 o   19.849   9.0207  -3.5780   8.9554  -3.5780   8.9554   0.0000   0.0000   19.849   9.0207  ?   ?  0.000000 9.020686 
1 1 1   -1   43    2 f   62.045   8.7442   48.236   12.093   55.048   17.136   41.479   17.067   64.023   12.119   54.235   13.720 9.788399 18.30607 
1 1 1   -1   43    3 o   57.554   13.355   46.143   17.279   46.143   17.279   0.0000   0.0000   57.554   13.355  ?   ?  0.000000 13.35494 
1 1 1   -1   43    4 o   27.600   10.373   8.1255   8.9032  -1.1207   15.079   13.074   11.031   27.027   12.040   32.656   11.662 -5.629395 16.76212 
1 1 1   -1   43    5 o   29.740   11.881   8.2155   12.235   0.0000   0.0000   8.2155   12.235  ?   ?    29.740   11.881 0.000000 11.88092 
1 1 1   -1   43    6 o   67.644   13.547   63.523   20.274   63.523   20.274   0.0000   0.0000   67.644   13.547  ?   ?  0.000000 13.54655 
1 1 1   -1   43    7 o   74.048   12.945   74.781   21.175   74.781   21.175   0.0000   0.0000   74.048   12.945  ?   ?  0.000000 12.94526 
1 1 1   -1   43    8 o   62.083   8.6367   48.312   11.960   32.783   18.733   58.996   15.538   47.189   15.221   67.510   10.371 -20.32105 18.41820 
1 1 1   -1   43    9 o   27.885   10.590   8.2498   9.3360   3.0885   14.979   11.528   11.938   28.670   12.405   31.708   11.991 -3.037867 17.25314 
1 1 1   -1   43   10 o   37.511   10.985   18.859   10.049   46.562   17.213   4.5340   12.378   57.429   13.331   27.454   11.557 29.97480 17.64331 
1 1 1   -1   43   11 f   42.513   12.917   25.582   13.698   0.0000   0.0000   25.582   13.698  ?   ?    42.513   12.917 0.000000 12.91705 
1 1 1   -1   43   12 o   43.912   13.991   28.264   15.865   28.264   15.865   0.0000   0.0000   43.912   13.991  ?   ?  0.000000 13.99141 
1 1 1   -1   43   13 o   29.808   11.758   9.3542   11.841   9.3542   11.841   0.0000   0.0000   29.808   11.758  ?   ?  0.000000 11.75843 
1 1 1   -1   44    1 o   18.462   8.4686  -4.3466   8.1334   16.685   12.373 -20.3519   10.793   35.534   12.380   16.426   8.0901 19.10812 14.78890 
1 1 1   -1   44    3 o   28.471   11.008   8.4695   10.210   11.299   15.907   6.4873   13.315   33.164   13.442   29.131   12.104 4.033123 18.08848 
1 1 1   -1   44    4 o   20.655   9.1770  -1.4399   8.7003   5.0768   12.972  -6.7675   11.729   28.104   11.831   21.552   9.9870 6.551865 15.48261 
1 1 1   -1   44    5 o   53.641   9.4786   37.190   11.230   70.230   16.531   8.8805   15.302   73.597   10.061   31.506   13.023 42.09065 16.45691 
1 1 1   -1   44    6 o   26.690   10.594   6.6273   9.6663   24.554   15.843  -4.0023   12.200   41.316   14.023   23.072   10.502 18.24399 17.52017 
1 1 1   -1   44    7 o   53.735   14.647   43.380   18.532   43.380   18.532   0.0000   0.0000   53.735   14.647  ?   ?  0.000000 14.64660 
1 1 1   -1   44    8 o   28.525   12.328   3.9980   14.758   3.9980   14.758   0.0000   0.0000   28.525   12.328  ?   ?  0.000000 12.32768 
1 1 1   -1   44    9 o   34.696   10.940   16.256   9.7211   22.302   16.062   12.761   12.212   39.352   14.070   32.199   12.138 7.153397 18.58224 
1 1 1   -1   44   10 o   47.265   10.669   30.302   11.286   40.383   18.146   23.942   14.412   51.330   14.681   40.572   13.368 10.75755 19.85574 
1 1 1   -1   45    1 o   51.098   9.6003   34.363   10.833   40.044   14.667   27.543   16.069   53.174   12.280   42.789   14.117 10.38495 18.71040 
1 1 1   -1   45    2 o   21.864   10.120  -5.9990   11.994   0.0000   0.0000  -5.9990   11.994  ?   ?    21.864   10.120 0.000000 10.12027 
1 1 1   -1   45    3 o   29.680   12.103   8.6831   12.987   0.0000   0.0000   8.6831   12.987  ?   ?    29.680   12.103 0.000000 12.10252 
1 1 1   -1   45    4 o   56.494   10.073   42.513   12.567   68.175   19.332   23.735   16.537   69.291   12.636   39.893   14.275 29.39769 19.06425 
1 1 1   -1   45    5 o   34.367   11.465   16.192   10.591   9.9092   16.828   20.312   13.629   32.049   13.482   37.613   12.999 -5.563759 18.72830 
1 1 1   -1   45    6 o   23.128   9.7226   3.0265   8.7415   0.4151   13.522   4.9014   11.458   25.718   11.433   26.458   11.127 -0.7403164 15.95384 
1 1 1   -1   45    7 o   66.498   8.9721   57.207   13.329   55.080   20.112   58.873   17.799   59.596   14.791   64.202   12.543 -4.605362 19.39334 
1 1 1   -1   45    8 o   50.027   14.987   39.853   18.534   39.853   18.534   0.0000   0.0000   50.027   14.987  ?   ?  0.000000 14.98698 
1 1 1   -1   45    9 o   20.313   9.7540 -14.0547   13.185 -14.0547   13.185   0.0000   0.0000   20.313   9.7540  ?   ?  0.000000 9.753981 
1 1 1   -1   45   10 o   42.912   14.750   28.731   17.539   28.731   17.539   0.0000   0.0000   42.912   14.750  ?   ?  0.000000 14.75034 
1 1 1   -1   46    1 o   34.111   11.272   16.354   10.244   9.7045   14.486   23.006   14.490   30.425   12.632   38.867   13.405 -8.441933 18.41903 
1 1 1   -1   46    2 o   22.264   9.3027   3.1387   7.9287   2.9681   11.255   3.3067   11.171   24.937   10.771   25.058   10.777 -0.1208496 15.23685 
1 1 1   -1   46    3 o   25.479   10.105   6.5755   8.7879 -26.7942   15.912   21.221   10.541   19.679   9.7171   38.524   11.242 -18.84425 14.85966 
1 1 1   -1   46    4 o   35.448   12.526   18.118   12.696   0.0000   0.0000   18.118   12.696  ?   ?    35.448   12.526 0.000000 12.52593 
1 1 1   -1   46    5 o   26.154   11.244   3.9675   12.151   0.0000   0.0000   3.9675   12.151  ?   ?    26.154   11.244 0.000000 11.24355 
1 1 1   -1   46    6 o   36.114   11.323   18.484   10.429   15.651   16.673   20.305   13.367   34.446   13.832   37.170   12.872 -2.723671 18.89536 
1 1 1   -1   46    7 o   35.437   11.377   17.698   10.475   30.628   17.131   9.9752   13.239   43.806   14.580   30.209   12.256 13.59725 19.04683 
1 1 1   -1   47    1 o   32.890   12.755   14.963   13.737   14.963   13.737   0.0000   0.0000   32.890   12.755  ?   ?  0.000000 12.75465 
1 1 1   -1   47    2 o   31.304   12.493   12.384   13.513   0.0000   0.0000   12.384   13.513  ?   ?    31.304   12.493 0.000000 12.49263 
1 1 1   -1   47    3 o   38.228   10.760   20.813   9.8259   19.109   13.420   22.783   14.426   35.847   12.856   38.375   13.368 -2.528069 18.54657 
1 1 1    0  -48    5 o   32.769   13.201   16.438   15.239   0.0000   0.0000   16.438   15.239  ?   ?    32.769   13.201 0.000000 13.20136 
1 1 1    0  -47    1 o   16.375   7.7189  -6.1448   7.5175 -19.9560   11.015   5.8969   10.285   16.301   8.0555   25.522   10.624 -9.221508 13.33289 
1 1 1    0  -47    2 o   28.229   10.638   10.312   9.3767   0.4478   14.304   17.743   12.416   25.360   11.476   34.295   12.357 -8.934650 16.86403 
1 1 1    0  -47    3 o   33.499   11.361   16.532   10.398   18.528   16.717   15.272   13.279   34.662   13.874   32.491   12.556 2.171398 18.71227 
1 1 1    0  -47    4 o   15.485   7.5473 -12.6560   8.6714 -10.4868   12.127 -14.9259   12.405   19.782   9.4604   18.809   9.1353 0.9732456 13.15113 
1 1 1    0  -47    5 o   27.755   12.077   6.4379   14.364   6.4379   14.364   0.0000   0.0000   27.755   12.077  ?   ?  0.000000 12.07731 
1 1 1    0  -47    6 o   19.293   8.8210  -2.6136   8.7301  -8.8099   13.600   1.7288   11.385   21.454   10.192   23.718   10.520 -2.264162 14.64766 
1 1 1    0  -47    7 o   31.989   10.865   15.029   9.5105   22.437   12.275   3.9016   15.044   37.522   12.336   26.794   11.975 10.72834 17.19242 
1 1 1    0  -47    8 o   40.636   10.501   24.293   9.8516   26.788   13.479   21.433   14.435   40.252   12.904   35.904   13.263 4.347755 18.50500 
1 1 1    0  -47    9 o   26.819   11.580   6.6221   12.997   0.0000   0.0000   6.6221   12.997  ?   ?    26.819   11.580 0.000000 11.57957 
1 1 1    0  -47   11 o   28.503   10.524   11.475   9.0866   12.027   12.272   10.805   13.519   29.398   11.846   28.972   12.129 0.4256763 16.95388 
1 1 1    0  -47   12 o   24.795   11.060   3.1843   12.767   0.0000   0.0000   3.1843   12.767  ?   ?    24.795   11.060 0.000000 11.06024 
1 1 1    0  -47   13 o   22.706   9.6242   4.1957   8.6810   1.4648   11.852   7.3565   12.751   23.395   10.529   26.676   11.493 -3.281013 15.58699 
1 1 1    0  -47   14 o   20.234   8.9761   0.7335   8.2919   0.9837   11.527   0.4652   11.937   22.890   10.335   22.941   10.421 -0.5088425E-01 14.67713 
1 1 1    0  -46    1 o   18.201   8.3158  -3.1635   7.7398  -9.0304   11.297   2.0258   10.625   19.780   9.3654   23.872   10.387 -4.091190 13.98602 
1 1 1    0  -46    2 o   56.967   9.0401   42.882   11.412   46.916   16.356   39.056   15.930   55.797   13.025   50.137   13.543 5.660011 18.79031 
1 1 1    0  -46    3 o   26.923   10.606   8.0057   9.6226   7.0190   15.788   8.5888   12.137   29.485   12.747   28.564   11.680 0.9211693 17.28877 
1 1 1    0  -46    4 o   31.893   12.271   13.584   12.641   0.0000   0.0000   13.584   12.641  ?   ?    31.893   12.271 0.000000 12.27069 
1 1 1    0  -46    5 o   37.183   11.416   20.176   10.663   10.278   17.044   26.540   13.667   31.317   13.387   41.376   12.961 -10.05878 18.63318 
1 1 1    0  -46    7 o   36.221   10.542   18.773   9.2806   5.4455   12.706   34.017   13.589   26.827   11.515   47.314   12.385 -20.48709 16.91105 
1 1 1    0  -46    8 o   30.291   11.954   11.902   12.243   11.902   12.243   0.0000   0.0000   30.291   11.954  ?   ?  0.000000 11.95432 
1 1 1    0  -46    9 o   40.844   10.930   24.425   10.436   9.2328   15.037   38.540   14.494   29.578   12.607   49.844   12.662 -20.26604 17.86749 
1 1 1    0  -46   10 o   21.224   9.8951  -5.1919   11.792   0.0000   0.0000  -5.1919   11.792  ?   ?    21.224   9.8951 0.000000 9.895141 
1 1 1    0  -46   11 o   31.964   12.616   14.868   13.637   0.0000   0.0000   14.868   13.637  ?   ?    31.964   12.616 0.000000 12.61573 
1 1 1    0  -46   12 o   22.702   9.4990   4.1431   8.2847  -2.8382   11.407   11.938   12.053   21.623   9.9588   29.675   11.813 -8.051512 15.45059 
1 1 1    0  -46   13 o   19.751   8.7881  -0.0314   8.0076   4.7679   11.037  -5.3657   11.636   24.815   10.692   20.767   9.7303 4.047112 14.45691 
1 1 1    0  -46   14 o   22.081   9.4085   3.4017   8.3716   7.6885   11.826  -0.9044   11.853   26.676   11.266   22.533   10.293 4.142326 15.26060 
1 1 1    0  -46   15 o   23.756   9.8256   5.6822   8.7180   6.2957   12.164   5.0343   12.501   25.918   11.197   25.452   11.167 0.4657688 15.81332 
1 1 1    0  -46   16 o   32.002   12.429   16.593   13.060   16.593   13.060   0.0000   0.0000   32.002   12.429  ?   ?  0.000000 12.42930 
1 1 1    0  -46   17 o   22.092   10.092  -0.4919   11.395  -0.4919   11.395   0.0000   0.0000   22.092   10.092  ?   ?  0.000000 10.09201 
1 1 1    0  -46   18 o   33.116   12.620   18.833   13.286   18.833   13.286   0.0000   0.0000   33.116   12.620  ?   ?  0.000000 12.62022 
1 1 1    0  -45    1 o   42.354   12.847   26.121   13.558   0.0000   0.0000   26.121   13.558  ?   ?    42.354   12.847 0.000000 12.84686 
1 1 1    0  -45    2 o   30.293   11.967   10.192   12.279   0.0000   0.0000   10.192   12.279  ?   ?    30.293   11.967 0.000000 11.96650 
1 1 1    0  -45    3 o   36.184   11.124   18.091   10.121   13.626   15.643   21.307   13.275   33.603   13.431   38.470   12.835 -4.867153 18.57765 
1 1 1    0  -45    4 o   54.438   9.5356   39.032   11.467   51.063   17.207   29.421   15.379   59.313   13.013   44.115   13.738 15.19872 18.92303 
1 1 1    0  -45    5 o   29.985   10.310   11.644   8.5693   17.336   11.593   4.7891   12.723   35.269   11.996   27.228   11.600 8.041388 16.68697 
1 1 1    0  -45    6 o   40.008   10.471   22.056   9.7139   14.005   13.246   31.425   14.288   32.925   12.588   45.977   12.987 -13.05187 18.08643 
1 1 1    0  -45    7 o   54.341   13.342   44.179   16.497   44.179   16.497   0.0000   0.0000   54.341   13.342  ?   ?  0.000000 13.34203 
1 1 1    0  -45    8 o   25.316   10.839   3.5671   11.207   3.5671   11.207   0.0000   0.0000   25.316   10.839  ?   ?  0.000000 10.83914 
1 1 1    0  -45    9 o   29.111   10.548   10.831   9.0617 -10.7973   12.486   34.899   13.172   20.429   9.7224   49.158   11.832 -28.72884 15.31394 
1 1 1    0  -45   10 o   54.355   12.760   44.107   15.626   0.0000   0.0000   44.107   15.626  ?   ?    54.355   12.760 0.000000 12.76006 
1 1 1    0  -45   11 o   45.081   9.7123   27.782   9.7408   19.685   13.859   35.687   13.694   36.191   13.053   48.996   12.231 -12.80542 17.88790 
1 1 1    0  -45   12 o   18.023   8.6417 -10.7452   10.265   0.0000   0.0000 -10.7452   10.265  ?   ?    18.023   8.6417 0.000000 8.641714 
1 1 1    0  -45   13 o   40.354   10.395   23.258   9.6756   20.952   13.542   25.662   13.829   36.645   12.938   40.129   13.088 -3.483200 18.40322 
1 1 1    0  -45   14 o   40.208   13.116   26.291   13.888   26.291   13.888   0.0000   0.0000   40.208   13.116  ?   ?  0.000000 13.11570 
1 1 1    0  -45   15 o   27.389   10.286   9.8292   8.7500   12.781   12.184   6.6856   12.574   30.358   11.942   26.884   11.495 3.473316 16.57568 
1 1 1    0  -45   16 o   33.301   10.744   16.576   9.3331   10.499   13.011   23.017   13.395   28.913   11.985   37.223   12.886 -8.310257 17.59836 
1 1 1    0  -45   17 o   25.190   10.050   7.4625   8.7439   26.462   12.107 -13.2546   12.642   40.469   12.110   19.154   9.2841 21.31488 15.25952 
1 1 1    0  -45   18 o   28.695   11.345   11.641   11.046   11.641   11.046   0.0000   0.0000   28.695   11.345  ?   ?  0.000000 11.34521 
1 1 1    0  -45   19 o   35.910   13.124   22.982   14.071   22.982   14.071   0.0000   0.0000   35.910   13.124  ?   ?  0.000000 13.12370 
1 1 1    0  -44    1 o   38.832   10.816   20.403   9.9839   18.995   15.524   21.396   13.038   37.458   13.769   39.130   12.704 -1.671974 18.73464 
1 1 1    0  -44    2 o   56.942   13.084   46.100   16.720   0.0000   0.0000   46.100   16.720  ?   ?    56.942   13.084 0.000000 13.08359 
1 1 1    0  -44    4 o   52.628   8.7618   35.451   10.199   37.116   14.151   33.650   14.714   51.503   12.178   48.366   12.995 3.136417 17.80928 
1 1 1    0  -44    5 o  107.667   6.8649  141.334   16.856  129.814   23.807  152.914   23.868   99.163   10.639  108.910   9.6599 -9.747093 14.36997 
1 1 1    0  -44    6 o   14.735   7.2648 -17.0334   8.7775 -17.0334   8.7775   0.0000   0.0000   14.735   7.2648  ?   ?  0.000000 7.264795 
1 1 1    0  -44    7 o   59.310   8.2877   44.610   10.961   54.625   15.250   33.906   15.766   63.720   10.827   47.700   13.698 16.01950 17.46003 
1 1 1    0  -44    8 o   39.182   12.884   22.151   13.390   22.151   13.390   0.0000   0.0000   39.182   12.884  ?   ?  0.000000 12.88427 
1 1 1    0  -44   10 o   15.852   7.7629 -15.9095   9.4979   0.0000   0.0000 -15.9095   9.4979  ?   ?    15.852   7.7629 0.000000 7.762920 
1 1 1    0  -44   11 o   48.807   9.4970   31.674   10.244   38.416   14.627   25.184   14.350   51.344   12.537   40.928   13.331 10.41581 18.30029 
1 1 1    0  -44   12 o   26.825   10.109   8.3468   8.4685   10.818   11.947   5.8513   12.006   30.221   11.844   27.169   11.406 3.051275 16.44342 
1 1 1    0  -44   13 o   24.426   10.634   2.1161   11.146   0.0000   0.0000   2.1161   11.146  ?   ?    24.426   10.634 0.000000 10.63370 
1 1 1    0  -44   14 o   50.476   9.3442   34.084   10.414   23.396   14.797   44.576   14.660   38.915   13.540   55.575   11.868 -16.66041 18.00490 
1 1 1    0  -44   15 o   25.914   9.7651   7.9295   7.9017   11.568   12.082   5.2099   10.445   30.322   11.903   25.441   10.657 4.881187 15.97672 
1 1 1    0  -44   16 o   37.360   10.210   19.777   8.9924   21.936   13.455   18.034   12.089   37.540   12.919   34.787   12.229 2.753010 17.78857 
1 1 1    0  -44   17 o   30.212   10.672   12.719   9.2146   16.005   12.959   9.3597   13.105   32.967   12.487   28.863   12.002 4.104355 17.31973 
1 1 1    0  -44   18 o   30.744   10.842   13.617   9.5076   0.9493   13.352   26.648   13.542   24.648   11.127   40.311   12.935 -15.66258 17.06227 
1 1 1    0  -44   19 o   19.254   9.1126  -7.1822   10.676  -7.1822   10.676   0.0000   0.0000   19.254   9.1126  ?   ?  0.000000 9.112601 
1 1 1    0  -44   20 o   33.690   12.862   18.834   13.815   18.834   13.815   0.0000   0.0000   33.690   12.862  ?   ?  0.000000 12.86152 
1 1 1    0  -43    1 o   49.329   8.3595   30.516   9.1160   17.199   16.033   36.877   11.081   37.063   13.922   53.808   9.3210 -16.74574 16.75426 
1 1 1    0  -43    2 o   24.829   10.149   4.2678   9.1588 -28.8947   12.590   41.546   13.348   16.678   8.3046   56.304   10.733 -39.62680 13.57095 
1 1 1    0  -43    3 o   46.216   12.785   29.648   14.002   0.0000   0.0000   29.648   14.002  ?   ?    46.216   12.785 0.000000 12.78509 
1 1 1    0  -43    4 o   39.614   12.958   21.445   13.552   0.0000   0.0000   21.445   13.552  ?   ?    39.614   12.958 0.000000 12.95836 
1 1 1    0  -43    5 o   47.979   12.625   31.971   14.071   31.971   14.071   0.0000   0.0000   47.979   12.625  ?   ?  0.000000 12.62494 
1 1 1    0  -43    6 o   21.755   9.2182   1.6467   7.9599   15.332   10.069 -21.1567   12.997   34.242   11.168   18.655   9.1243 15.58699 14.42131 
1 1 1    0  -43    7 o   30.953   12.063   10.317   12.335   0.0000   0.0000   10.317   12.335  ?   ?    30.953   12.063 0.000000 12.06326 
1 1 1    0  -43    8 o   17.643   8.1984  -5.6753   7.9897  -2.5391   12.072  -8.1195   10.658   23.616   10.627   19.890   9.3172 3.725555 14.13334 
1 1 1    0  -43    9 o   65.536   7.9867   53.585   11.751   34.624   16.651   72.400   16.587   48.421   14.129   74.754   9.9241 -26.33302 17.26616 
1 1 1    0  -43   10 o   51.384   13.483   38.421   16.079   38.421   16.079   0.0000   0.0000   51.384   13.483  ?   ?  0.000000 13.48339 
1 1 1    0  -43   11 o   32.664   10.802   14.111   9.4069   19.179   14.088   10.032   12.637   37.134   13.188   30.523   12.113 6.611731 17.90675 
1 1 1    0  -43   12 o   26.848   10.323   7.7526   8.9418   11.001   13.050   4.8780   12.276   31.202   12.333   27.140   11.471 4.062164 16.84350 
1 1 1    0  -43   13 o   27.214   10.138   8.5977   8.4657   6.2185   11.801   11.120   12.152   27.485   11.406   30.781   11.980 -3.295177 16.54075 
1 1 1    0  -43   14 o   62.145   12.083   54.676   16.594   0.0000   0.0000   54.676   16.594  ?   ?    62.145   12.083 0.000000 12.08343 
1 1 1    0  -43   15 o   31.765   12.314   12.690   12.800   0.0000   0.0000   12.690   12.800  ?   ?    31.765   12.314 0.000000 12.31372 
1 1 1    0  -43   16 o   18.169   8.4167  -4.8064   8.3205 -14.6082   12.146   3.8605   11.421   19.001   9.1836   25.564   10.944 -6.563128 14.28639 
1 1 1    0  -43   17 o   58.098   9.0633   44.583   11.677   60.341   16.983   30.452   16.082   64.926   11.846   43.576   14.107 21.34972 18.42104 
1 1 1    0  -43   18 o   40.082   10.994   23.155   10.404   20.914   15.161   25.149   14.303   36.829   13.595   40.005   13.323 -3.175835 19.03472 
1 1 1    0  -43   19 f   33.674   10.768   16.298   9.3895   35.637   12.981  -4.9225   13.598   49.065   11.705   22.977   10.683 26.08827 15.84750 
1 1 1    0  -43   20 o   17.398   8.4538 -13.7200   10.653 -13.7200   10.653   0.0000   0.0000   17.398   8.4538  ?   ?  0.000000 8.453833 
1 1 1    0  -43   21 o   55.620   13.193   50.121   16.566   50.121   16.566   0.0000   0.0000   55.620   13.193  ?   ?  0.000000 13.19291 
1 1 1    0  -42    1 o   68.230   11.471   60.279   17.307   60.279   17.307   0.0000   0.0000   68.230   11.471  ?   ?  0.000000 11.47139 
1 1 1    0  -42    2 o   37.061   9.5286   17.553   8.1401   18.055   12.174   17.148   10.947   37.435   12.284   36.519   11.621 0.9156380 16.90986 
1 1 1    0  -42    3 o   46.599   9.4725   27.562   9.7739   17.898   13.614   37.841   14.041   37.532   12.991   53.583   11.755 -16.05023 17.51971 
1 1 1    0  -42    4 o  112.813   9.7943  158.743   25.079  158.743   25.079   0.0000   0.0000  112.813   9.7943  ?   ?  0.000000 9.794295 
1 1 1    0  -42    5 f   19.755   9.2830  -9.4025   10.722   0.0000   0.0000  -9.4025   10.722  ?   ?    19.755   9.2830 0.000000 9.282950 
1 1 1    0  -42    6 o   69.591   11.067   62.574   17.064   0.0000   0.0000   62.574   17.064  ?   ?    69.591   11.067 0.000000 11.06663 
1 1 1    0  -42    7 o   47.491   9.3621   28.702   9.8302   27.324   14.106   30.003   13.707   44.696   12.993   47.017   12.502 -2.320721 18.03142 
1 1 1    0  -42    8 o  133.340   6.8699  213.427   20.929  192.956   30.597  231.425   28.690  122.546   11.009  136.435   9.2272 -13.88892 14.36420 
1 1 1    0  -42    9 o   99.588   7.1475  119.928   16.209   97.096   24.277  138.295   21.774   84.846   12.886  105.314   9.1083 -20.46777 15.78003 
1 1 1    0  -42   10 o   60.300   8.9933   45.861   12.052   39.582   18.573   50.429   15.840   52.077   14.839   61.494   11.663 -9.416836 18.87428 
1 1 1    0  -42   11 f   24.917   11.330  -4.2541   14.153  -4.2541   14.153   0.0000   0.0000   24.917   11.330  ?   ?  0.000000 11.33018 
1 1 1    0  -42   12 o   31.266   12.990   8.1638   15.331   8.1638   15.331   0.0000   0.0000   31.266   12.990  ?   ?  0.000000 12.98953 
1 1 1    0  -42   13 o   64.164   8.7784   52.150   12.574   59.881   19.359   46.509   16.538   64.986   13.439   57.533   12.862 7.452911 18.60189 
1 1 1    0  -42   14 o   67.056   8.5405   56.864   12.831   57.835   19.555   56.130   17.003   63.079   13.898   63.830   12.062 -0.7501411 18.40267 
1 1 1    0  -42   15 o   17.921   8.6353 -13.2055   10.544   0.0000   0.0000 -13.2055   10.544  ?   ?    17.921   8.6353 0.000000 8.635293 
1 1 1    0  -42   16 o   25.584   11.084   2.5123   11.988   0.0000   0.0000   2.5123   11.988  ?   ?    25.584   11.084 0.000000 11.08367 
1 1 1    0  -42   17 o   15.193   7.2851  -8.8651   7.2950 -16.2277   14.507  -6.3731   8.4397   20.910   10.089   17.714   8.2956 3.196150 13.06149 
1 1 1    0  -42   18 o   28.552   10.982   9.5867   10.122   17.745   15.778   3.8803   13.196   35.497   13.695   26.845   11.629 8.652540 17.96678 
1 1 1    0  -42   19 o   36.507   13.148   19.748   14.054   19.748   14.054   0.0000   0.0000   36.507   13.148  ?   ?  0.000000 13.14778 
1 1 1    0  -42   20 f   43.512   11.060   27.115   11.054   44.963   16.454   12.431   14.924   54.056   13.356   31.804   12.972 22.25207 18.61868 
1 1 1    0  -42   21 o   20.986   9.8737  -7.4859   12.198  -7.4859   12.198   0.0000   0.0000   20.986   9.8737  ?   ?  0.000000 9.873695 
1 1 1    0  -42   22 o   36.716   12.184   20.779   11.964   20.779   11.964   0.0000   0.0000   36.716   12.184  ?   ?  0.000000 12.18358 
1 1 1    0  -42   23 o   29.290   12.024   10.964   12.925   10.964   12.925   0.0000   0.0000   29.290   12.024  ?   ?  0.000000 12.02350 
1 1 1    0  -41    1 o   53.521   11.882   37.133   14.199   37.133   14.199   0.0000   0.0000   53.521   11.882  ?   ?  0.000000 11.88241 
1 1 1    0  -41    2 o   77.700   10.398   75.312   18.056   75.312   18.056   0.0000   0.0000   77.700   10.398  ?   ?  0.000000 10.39779 
1 1 1    0  -41    3 o   35.381   9.8945   15.797   8.3372   3.4007   13.251   23.920   10.726   28.351   11.947   43.154   10.854 -14.80359 16.14158 
1 1 1    0  -41    4 o   31.830   10.421   12.292   8.7639   17.228   12.138   6.9153   12.667   37.108   12.270   29.899   12.039 7.209763 17.18994 
1 1 1    0  -41    5 o   38.279   12.615   18.551   12.834   0.0000   0.0000   18.551   12.834  ?   ?    38.279   12.615 0.000000 12.61535 
1 1 1    0  -41    6 o   35.777   12.386   15.597   12.375   0.0000   0.0000   15.597   12.375  ?   ?    35.777   12.386 0.000000 12.38597 
1 1 1    0  -41    7 f   93.787   9.6842  108.810   20.522   0.0000   0.0000  108.810   20.522  ?   ?    93.787   9.6842 0.000000 9.684193 
1 1 1    0  -41    8 o  107.912   6.7062  138.609   16.508  150.656   23.763  127.373   22.950  110.541   9.4684  101.160   10.028 9.381256 13.79169 
1 1 1    0  -41    9 o   68.454   8.2101   57.283   12.627   45.098   19.300   66.402   16.696   56.933   14.690   72.525   10.334 -15.59189 17.96071 
1 1 1    0  -41   10 o   50.943   9.9250   33.054   11.174   29.985   17.517   35.159   14.510   46.517   14.687   51.251   12.470 -4.734104 19.26716 
1 1 1    0  -41   11 o   26.043   10.381   5.4805   9.3190  -6.6430   15.377   12.518   11.716   25.460   11.666   32.812   11.978 -7.352327 16.71987 
1 1 1    0  -41   12 o   39.214   14.334   19.720   16.788   19.720   16.788   0.0000   0.0000   39.214   14.334  ?   ?  0.000000 14.33445 
1 1 1    0  -41   13 o   49.589   14.561   35.186   17.636   35.186   17.636   0.0000   0.0000   49.589   14.561  ?   ?  0.000000 14.56068 
1 1 1    0  -41   14 o   42.334   10.940   23.881   10.693   25.695   16.666   22.611   13.940   42.719   14.383   40.587   13.133 2.131851 19.47731 
1 1 1    0  -41   15 o   15.255   7.4255 -13.3496   8.3166 -19.8981   13.860  -9.6650   10.396   19.815   9.6314   19.086   9.0208 0.7292385 13.19616 
1 1 1    0  -41   16 o   29.477   10.908   10.107   9.7699  -8.7374   15.516   22.486   12.576   24.353   11.353   40.201   12.407 -15.84878 16.81764 
1 1 1    0  -41   17 o   28.509   11.784   6.6413   12.529   0.0000   0.0000   6.6413   12.529  ?   ?    28.509   11.784 0.000000 11.78406 
1 1 1    0  -41   18 o   78.815   8.0358   77.935   14.316   73.507   21.722   81.334   19.035   70.955   13.852   77.792   10.979 -6.836761 17.67481 
1 1 1    0  -41   19 o   77.770   7.7551   75.843   13.642   72.874   19.437   78.725   19.152   71.981   12.215   75.750   11.380 -3.768135 16.69480 
1 1 1    0  -41   20 o   41.164   10.522   23.481   9.9653   36.791   17.770   17.375   12.036   47.922   14.742   35.085   12.211 12.83629 19.14231 
1 1 1    0  -41   21 o   15.735   7.4976  -7.9267   7.4707   11.007   15.055 -14.1116   8.6048   31.330   12.931   15.166   7.4189 16.16416 14.90782 
1 1 1    0  -41   22 o   15.720   7.2498  -3.5384   6.0734 -15.7450   8.8859   7.1633   8.3202   15.031   7.3908   25.549   9.9213 -10.51816 12.37155 
1 1 1    0  -41   23 o   31.321   12.174   13.093   12.536   13.093   12.536   0.0000   0.0000   31.321   12.174  ?   ?  0.000000 12.17388 
1 1 1    0  -41   24 o   27.047   11.488   6.6107   12.414   6.6107   12.414   0.0000   0.0000   27.047   11.488  ?   ?  0.000000 11.48843 
1 1 1    0  -40    1 f   95.960   9.7066  111.949   21.060  111.949   21.060   0.0000   0.0000   95.960   9.7066  ?   ?  0.000000 9.706552 
1 1 1    0  -40    2 o   76.208   10.475   71.642   17.817   71.642   17.817   0.0000   0.0000   76.208   10.475  ?   ?  0.000000 10.47513 
1 1 1    0  -40    3 o   82.920   10.234   84.413   19.042   84.413   19.042   0.0000   0.0000   82.920   10.234  ?   ?  0.000000 10.23430 
1 1 1    0  -40    4 f   42.200   12.407   22.740   12.798   0.0000   0.0000   22.740   12.798  ?   ?    42.200   12.407 0.000000 12.40719 
1 1 1    0  -40    5 o   27.842   10.283   7.8292   8.6745 -10.1812   12.117   26.767   12.424   21.377   9.9878   45.689   11.785 -24.31140 15.44814 
1 1 1    0  -40    6 o   28.769   10.176   9.0963   8.3806   20.244   11.850  -2.0605   11.854   39.946   11.987   24.442   10.793 15.50451 16.13009 
1 1 1    0  -40    7 o   24.240   10.566  -0.6964   11.032   0.0000   0.0000  -0.6964   11.032  ?   ?    24.240   10.566 0.000000 10.56553 
1 1 1    0  -40    8 o   30.274   11.942   7.7690   12.213   0.0000   0.0000   7.7690   12.213  ?   ?    30.274   11.942 0.000000 11.94187 
1 1 1    0  -40    9 o   70.055   7.6561   59.012   12.096   38.424   17.356   78.452   16.866   53.585   13.983   80.016   9.3718 -26.43073 16.83345 
1 1 1    0  -40   10 o   42.713   10.822   23.402   10.607   5.2093   16.879   35.273   13.635   32.001   13.485   52.219   11.683 -20.21836 17.84169 
1 1 1    0  -40   11 o   51.174   10.018   33.061   11.331   51.466   17.713   20.311   14.743   62.610   12.774   39.965   13.528 22.64528 18.60583 
1 1 1    0  -40   12 o   81.310   7.6450   79.697   14.083   71.703   21.314   85.891   18.762   73.781   13.081   83.003   10.066 -9.221901 16.50503 
1 1 1    0  -40   13 o   29.998   11.019   9.8446   9.9397   19.052   15.797   3.8096   12.789   39.006   13.952   27.987   11.762 11.01901 18.24884 
1 1 1    0  -40   14 o   54.232   14.426   41.023   18.246   41.023   18.246   0.0000   0.0000   54.232   14.426  ?   ?  0.000000 14.42602 
1 1 1    0  -40   15 o   33.391   11.284   13.894   10.258   3.8072   16.350   20.442   13.173   30.398   13.055   39.300   12.771 -8.901941 18.26262 
1 1 1    0  -40   16 o   38.174   11.296   19.254   10.580   17.096   16.485   20.765   13.795   37.358   14.099   39.397   13.083 -2.039490 19.23363 
1 1 1    0  -40   17 o   22.063   9.7409  -1.0445   9.6521   14.250   15.209 -11.3578   12.489   34.950   13.456   20.876   9.8731 14.07379 16.68985 
1 1 1    0  -40   18 o   56.879   10.857   42.853   13.640   0.0000   0.0000   42.853   13.640  ?   ?    56.879   10.857 0.000000 10.85683 
1 1 1    0  -40   19 o   72.973   9.9473   69.059   16.208   0.0000   0.0000   69.059   16.208  ?   ?    72.973   9.9473 0.000000 9.947347 
1 1 1    0  -40   20 o   64.330   8.1911   52.147   11.806   53.412   19.703   51.439   14.747   59.652   14.542   61.961   10.773 -2.309715 18.09731 
1 1 1    0  -40   21 o   33.678   9.3520   15.098   7.4765   7.1936   12.566   19.430   9.3022   28.528   11.798   37.689   10.418 -9.161186 15.73938 
1 1 1    0  -40   22 f   55.914   7.6303   39.495   9.5255   34.969   15.027   42.537   12.316   48.241   13.205   56.395   9.8868 -8.154381 16.49600 
1 1 1    0  -40   23 o   62.422   7.4249   49.126   10.417   63.764   14.796   34.737   14.669   69.263   9.5741   47.891   13.021 21.37251 16.16220 
1 1 1    0  -40   24 o   29.588   11.201   11.121   10.423   11.121   10.423   0.0000   0.0000   29.588   11.201  ?   ?  0.000000 11.20053 
1 1 1    0  -40   25 o   20.913   9.4211  -1.4044   9.5163  -1.4044   9.5163   0.0000   0.0000   20.913   9.4211  ?   ?  0.000000 9.421084 
1 1 1    0  -39    1 f   82.835   6.6402   80.648   12.504   89.881   18.415   72.750   17.032   86.428   9.4482   77.520   9.8029 8.907974 13.61491 
1 1 1    0  -39    2 o   64.826   7.2334   49.838   10.566   29.145   17.083   62.660   13.447   47.792   14.405   72.440   8.2442 -24.64811 16.59698 
1 1 1    0  -39    4 o  113.094   9.6569  153.701   24.797  153.701   24.797   0.0000   0.0000  113.094   9.6569  ?   ?  0.000000 9.656855 
1 1 1    0  -39    5 o  126.217   6.5434  186.652   18.868  187.408   27.373  185.967   26.044  124.916   9.6333  124.695   9.1752 0.2212906 13.30354 
1 1 1    0  -39    6 o   18.055   8.2288  -4.3847   7.5195   20.817   11.168 -25.2870   10.171   40.753   11.471   14.962   7.4524 25.79127 13.67954 
1 1 1    0  -39    7 o  118.635   6.6623  165.265   18.046  133.334   25.955  195.146   25.109  104.363   11.015  127.950   8.6103 -23.58706 13.98064 
1 1 1    0  -39    8 o   58.465   11.864   43.181   15.357   0.0000   0.0000   43.181   15.357  ?   ?    58.465   11.864 0.000000 11.86362 
1 1 1    0  -39    9 o   60.260   11.928   45.962   15.894   0.0000   0.0000   45.962   15.894  ?   ?    60.260   11.928 0.000000 11.92807 
1 1 1    0  -39   10 o   97.666   6.8457  112.622   15.230  128.606   21.903   97.659   21.192  103.132   9.3664   89.128   10.578 14.00332 14.12864 
1 1 1    0  -39   11 f   84.755   6.8737   85.058   13.241  100.068   18.332   68.685   19.145   91.032   8.8979   73.896   11.690 17.13503 14.69103 
1 1 1    0  -39   12 o   27.935   10.898   6.6581   10.077   5.6016   16.312   7.3100   12.814   32.030   13.360   30.465   12.163 1.564642 18.06724 
1 1 1    0  -39   13 f  135.884   6.9479  218.736   21.572  216.895   31.800  220.305   29.359  132.558   10.552  134.431   9.5897 -1.872604 14.25841 
1 1 1    0  -39   14 o   15.060   7.3208 -13.2178   8.0120 -14.7302   11.332 -11.7062   11.329   18.872   9.0569   19.830   9.3858 -0.9580479 13.04303 
1 1 1    0  -39   15 o   37.585   14.138   16.133   16.547   16.133   16.547   0.0000   0.0000   37.585   14.138  ?   ?  0.000000 14.13788 
1 1 1    0  -39   16 o   41.680   14.631   22.581   17.302   22.581   17.302   0.0000   0.0000   41.680   14.631  ?   ?  0.000000 14.63138 
1 1 1    0  -39   17 o   21.442   9.0173   1.5838   7.5239  -9.7208   12.813   7.5339   9.2954   21.966   10.265   27.636   10.550 -5.670010 14.72015 
1 1 1    0  -39   18 o   45.087   10.253   26.372   10.358   49.548   18.006   14.911   12.662   60.132   13.404   34.863   12.489 25.26849 18.32107 
1 1 1    0  -39   19 o   18.414   8.5472  -6.1432   8.6458   0.0000   0.0000  -6.1432   8.6458  ?   ?    18.414   8.5472 0.000000 8.547200 
1 1 1    0  -39   20 o   14.691   7.0268  -8.3235   6.6959   0.0000   0.0000  -8.3235   6.6959  ?   ?    14.691   7.0268 0.000000 7.026802 
1 1 1    0  -39   21 o   67.254   7.5150   55.830   11.388   52.891   16.748   58.357   15.532   62.045   12.210   66.640   10.515 -4.594910 16.11372 
1 1 1    0  -39   22 o   50.300   8.8035   32.530   9.7817   29.395   14.378   35.232   13.347   44.991   13.129   50.361   11.773 -5.370136 17.63458 
1 1 1    0  -39   23 o   26.021   11.049   4.0504   11.477   4.0504   11.477   0.0000   0.0000   26.021   11.049  ?   ?  0.000000 11.04910 
1 1 1    0  -39   24 o   19.337   8.4933  -0.2636   7.2499  -1.8190   11.118   0.8869   9.5623   22.581   10.177   22.486   9.8181 0.9586143E-01 14.14107 
1 1 1    0  -39   25 o   32.147   12.111   13.787   12.153   13.787   12.153   0.0000   0.0000   32.147   12.111  ?   ?  0.000000 12.11103 
1 1 1    0  -38    1 o  114.845   6.3394  153.663   16.625  141.441   24.561  164.000   22.587  108.884   9.9494  117.947   8.4088 -9.062843 13.02684 
1 1 1    0  -38    2 o  164.943   6.6845  317.014   25.223  300.179   36.612  332.223   34.798  158.840   10.107  167.714   9.0848 -8.874329 13.58998 
1 1 1    0  -38    3 o  106.442   6.5685  132.238   15.950  127.387   23.224  136.569   21.943  103.285   9.9308  107.349   8.9994 -4.063469 13.40191 
1 1 1    0  -38    4 o  190.935   7.0349  425.507   30.740  393.651   44.286  455.125   42.702  181.518   10.690  196.024   9.5311 -14.50577 14.32184 
1 1 1    0  -38    5 o  129.823   9.6440  200.449   28.497  200.449   28.497   0.0000   0.0000  129.823   9.6440  ?   ?  0.000000 9.644001 
1 1 1    0  -38    6 o   60.096   8.0214   43.042   10.775   32.921   15.772   51.901   14.756   51.050   13.334   65.401   10.173 -14.35014 16.77096 
1 1 1    0  -38    7 o   60.543   8.1341   43.751   11.004   46.213   16.099   41.592   15.076   60.986   11.942   57.844   11.770 3.142136 16.76786 
1 1 1    0  -38    8 o  175.653   6.9204  360.727   27.812  330.797   39.934  388.919   38.757  166.059   10.545  180.935   9.3760 -14.87675 14.11017 
1 1 1    0  -38    9 o  117.931   6.6971  162.806   18.031  155.127   25.943  169.982   25.079  113.634   10.063  119.410   9.2331 -5.775932 13.65693 
1 1 1    0  -38   10 o   29.398   11.959   5.1656   12.644   0.0000   0.0000   5.1656   12.644  ?   ?    29.398   11.959 0.000000 11.95895 
1 1 1    0  -38   11 o   94.407   7.0402  104.996   15.127  102.680   21.711  107.181   21.088   91.870   10.497   94.168   9.9174 -2.298187 14.44086 
1 1 1    0  -38   12 o  117.465   6.7514  162.143   18.104  148.460   25.865  175.284   25.348  110.585   10.322  120.893   9.2158 -10.30854 13.83734 
1 1 1    0  -38   13 o   28.931   11.244   7.1454   10.694   23.324   16.916  -3.6240   13.802   43.278   14.490   25.819   11.510 17.45874 18.50502 
1 1 1    0  -38   14 o   93.728   7.1687  104.095   15.286   97.982   21.963  109.839   21.288   89.000   10.999   94.913   9.9308 -5.912361 14.81868 
1 1 1    0  -38   15 o   62.607   9.1157   47.943   12.699   45.305   19.577   49.860   16.686   58.230   14.673   62.485   12.086 -4.254921 19.01009 
1 1 1    0  -38   16 o   30.577   13.072   2.8637   16.254   2.8637   16.254   0.0000   0.0000   30.577   13.072  ?   ?  0.000000 13.07151 
1 1 1    0  -38   17 o   75.716   11.441   72.804   19.240   72.804   19.240   0.0000   0.0000   75.716   11.441  ?   ?  0.000000 11.44091 
1 1 1    0  -38   18 o   21.262   9.2476  -0.4417   8.4134   5.4371   15.821  -2.7598   9.9346   31.190   13.094   21.790   9.7356 9.400295 16.31659 
1 1 1    0  -38   19 o   96.793   6.6030  111.677   14.564  133.191   21.753   94.199   19.606  103.911   9.2278   86.708   10.049 17.20288 13.64347 
1 1 1    0  -38   21 o   25.281   10.581   3.3141   10.284   0.0000   0.0000   3.3141   10.284  ?   ?    25.281   10.581 0.000000 10.58114 
1 1 1    0  -38   22 o   38.847   12.972   20.529   13.558   20.529   13.558   0.0000   0.0000   38.847   12.972  ?   ?  0.000000 12.97153 
1 1 1    0  -38   23 o   80.098   7.1406   78.461   12.974   91.837   18.815   66.333   17.916   84.368   9.9170   70.256   11.523 14.11146 15.20263 
1 1 1    0  -38   24 o   36.561   10.512   18.086   9.2792   38.384   13.793   1.3047   12.541   52.628   11.732   25.593   11.208 27.03508 16.22540 
1 1 1    0  -38   26 o   26.688   10.805   6.8422   10.266   6.8422   10.266   0.0000   0.0000   26.688   10.805  ?   ?  0.000000 10.80536 
1 1 1    0  -38   27 o   37.961   12.064   21.215   11.801   21.215   11.801   0.0000   0.0000   37.961   12.064  ?   ?  0.000000 12.06411 
1 1 1    0  -38   28 f   46.239   13.612   34.042   15.395   34.042   15.395   0.0000   0.0000   46.239   13.612  ?   ?  0.000000 13.61162 
1 1 1    0  -37    1 f   63.083   9.6720   47.700   13.542   0.0000   0.0000   47.700   13.542  ?   ?    63.083   9.6720 0.000000 9.672004 
1 1 1    0  -37    2 o  101.493   6.5379  119.845   15.131  119.343   22.155  120.284   20.713  100.382   9.7503  101.006   9.0410 -0.6240158 13.29695 
1 1 1    0  -37    3 o   80.636   7.1932   76.100   13.157   61.509   19.981   87.271   17.483   70.814   12.779   85.918   9.0102 -15.10365 15.63568 
1 1 1    0  -37    4 o   42.346   9.9889   21.908   9.5388   14.344   14.196   28.134   12.880   36.951   13.226   47.758   11.827 -10.80765 17.74228 
1 1 1    0  -37    5 o   63.815   8.1783   48.243   11.690   55.491   18.070   43.028   15.329   67.339   12.152   59.248   11.702 8.091385 16.87026 
1 1 1    0  -37    6 o  192.493   10.291  438.234   45.247  438.234   45.247   0.0000   0.0000  192.493   10.291  ?   ?  0.000000 10.29104 
1 1 1    0  -37    7 o   67.682   11.836   55.991   17.696   55.991   17.696   0.0000   0.0000   67.682   11.836  ?   ?  0.000000 11.83581 
1 1 1    0  -37    8 o   85.443   10.535   87.590   20.198   87.590   20.198   0.0000   0.0000   85.443   10.535  ?   ?  0.000000 10.53461 
1 1 1    0  -37    9 o   60.877   8.5024   44.206   11.543   50.783   16.480   37.875   16.171   64.362   11.596   55.021   13.024 9.341038 17.43853 
1 1 1    0  -37   10 o   23.803   9.9439   1.6508   9.0572  -4.4420   12.826   7.7104   12.791   24.777   11.067   31.337   12.264 -6.559826 16.51875 
1 1 1    0  -37   11 o   39.928   13.274   18.768   14.200   0.0000   0.0000   18.768   14.200  ?   ?    39.928   13.274 0.000000 13.27394 
1 1 1    0  -37   12 o   88.304   6.8946   91.477   13.846  105.553   20.607   79.891   18.695   93.882   9.7151   81.349   10.252 12.53342 14.12404 
1 1 1    0  -37   13 o  163.923   6.8757  314.328   25.780  311.743   36.898  316.793   36.035  161.441   10.019  162.966   9.6893 -1.525574 13.93807 
1 1 1    0  -37   14 o  126.058   6.9903  186.532   20.121  191.426   29.832  182.448   27.254  125.925   10.427  123.327   9.7185 2.597733 14.25412 
1 1 1    0  -37   15 o   81.548   7.4553   78.821   13.783   61.817   22.282   89.360   17.542   69.032   14.540   86.244   9.0052 -17.21133 17.10283 
1 1 1    0  -37   16 o   58.709   9.1352   42.041   11.895   78.834   19.794   21.243   14.882   79.813   11.120   41.386   13.582 38.42762 17.55329 
1 1 1    0  -37   17 o   29.154   12.839  -1.6193   16.666  -1.6193   16.666   0.0000   0.0000   29.154   12.839  ?   ?  0.000000 12.83850 
1 1 1    0  -37   18 o   86.399   10.347   92.136   20.086   92.136   20.086   0.0000   0.0000   86.399   10.347  ?   ?  0.000000 10.34659 
1 1 1    0  -37   19 o   83.057   7.0448   82.220   13.287   82.004   19.480   82.408   18.170   80.963   10.762   81.673   9.9069 -0.7099075 14.62729 
1 1 1    0  -37   20 o   40.155   9.9231   20.547   9.0811   15.498   13.476   24.746   12.291   36.039   12.888   43.460   11.961 -7.420761 17.58267 
1 1 1    0  -37   21 o   32.789   11.621   12.707   10.935   12.707   10.935   0.0000   0.0000   32.789   11.621  ?   ?  0.000000 11.62141 
1 1 1    0  -37   22 f   49.662   10.874   32.194   12.036   0.0000   0.0000   32.194   12.036  ?   ?    49.662   10.874 0.000000 10.87446 
1 1 1    0  -37   23 o   96.578   6.6238  111.941   14.576  105.257   20.512  118.759   20.718   91.113   9.9836   97.339   9.4014 -6.226677 13.71350 
1 1 1    0  -37   24 o   39.147   12.292   20.904   12.286   0.0000   0.0000   20.904   12.286  ?   ?    39.147   12.292 0.000000 12.29249 
1 1 1    0  -37   25 o   52.387   8.7580   35.024   10.147   30.564   14.751   39.031   13.980   46.054   13.257   53.326   11.753 -7.271404 17.71684 
1 1 1    0  -37   26 o   21.079   8.9264   1.7757   7.4562   1.7919   11.325   1.7632   9.9060   24.782   10.754   23.523   10.132 1.259529 14.77584 
1 1 1    0  -37   27 o   30.756   11.705   11.649   11.419   0.0000   0.0000   11.649   11.419  ?   ?    30.756   11.705 0.000000 11.70490 
1 1 1    0  -37   28 o   39.114   12.142   22.456   12.023   22.456   12.023   0.0000   0.0000   39.114   12.142  ?   ?  0.000000 12.14171 
1 1 1    0  -37   29 o   83.764   11.233   98.281   21.027   98.281   21.027   0.0000   0.0000   83.764   11.233  ?   ?  0.000000 11.23299 
1 1 1    0  -36    1 o   70.068   10.065   58.528   15.704   0.0000   0.0000   58.528   15.704  ?   ?    70.068   10.065 0.000000 10.06499 
1 1 1    0  -36    2 o   75.615   7.4003   66.880   12.664   33.992   18.043   98.813   17.779   52.500   14.509   91.785   8.5477 -39.28535 16.83955 
1 1 1    0  -36    3 o   76.054   7.1226   67.559   12.274   59.058   18.087   74.815   16.710   69.936   11.694   79.562   9.3389 -9.626427 14.96559 
1 1 1    0  -36    4 o   46.590   9.4651   26.223   9.7639   33.359   14.422   20.185   13.267   52.129   12.273   41.225   12.747 10.90416 17.69505 
1 1 1    0  -36    5 o  217.183   7.3144  547.435   36.365  528.564   52.387  564.985   50.520  211.849   10.823  219.434   10.070 -7.585175 14.78287 
1 1 1    0  -36    6 o   70.468   7.6274   58.289   12.125   49.075   17.730   66.385   16.620   63.299   12.661   74.682   9.9555 -11.38288 16.10592 
1 1 1    0  -36    7 o  107.020   10.326  135.595   25.019  135.595   25.019   0.0000   0.0000  107.020   10.326  ?   ?  0.000000 10.32602 
1 1 1    0  -36    8 o  103.625   9.9801  127.036   23.415  127.036   23.415   0.0000   0.0000  103.625   9.9801  ?   ?  0.000000 9.980092 
1 1 1    0  -36    9 o   60.979   8.4270   44.134   11.466   34.521   16.784   52.544   15.700   52.706   13.749   66.004   10.745 -13.29761 17.45007 
1 1 1    0  -36   10 o  143.995   6.6523  240.845   21.900  256.159   31.693  226.850   30.297  147.549   9.4189  138.754   9.5836 8.795258 13.43731 
1 1 1    0  -36   11 o   32.347   12.681   7.9806   13.698   0.0000   0.0000   7.9806   13.698  ?   ?    32.347   12.681 0.000000 12.68136 
1 1 1    0  -36   12 o  111.386   9.6501  147.011   24.398   0.0000   0.0000  147.011   24.398  ?   ?   111.386   9.6501 0.000000 9.650090 
1 1 1    0  -36   13 o   99.643   9.9646  118.345   22.457   0.0000   0.0000  118.345   22.457  ?   ?    99.643   9.9646 0.000000 9.964601 
1 1 1    0  -36   14 o  111.595   6.6660  145.356   16.976  148.980   25.136  142.318   23.018  111.791   9.9107  109.515   9.2552 2.276413 13.56025 
1 1 1    0  -36   15 o  104.587   7.0722  128.212   16.857  163.161   26.278  103.774   21.973  116.865   9.9016   92.779   10.516 24.08575 14.44423 
1 1 1    0  -36   16 o  137.062   6.8177  219.840   21.355  223.224   32.095  217.152   28.605  136.323   10.347  135.041   9.2969 1.282166 13.91042 
1 1 1    0  -36   17 o   44.986   8.9951   24.801   8.9520   32.334   14.376   20.029   11.441   50.453   12.496   40.114   11.714 10.33905 17.12734 
1 1 1    0  -36   18 o   47.172   9.0127   27.312   9.3911   15.564   13.123   39.642   13.445   36.665   12.752   56.407   10.790 -19.74186 16.70410 
1 1 1    0  -36   19 o   15.407   7.6328 -22.7156   10.114 -22.7156   10.114   0.0000   0.0000   15.407   7.6328  ?   ?  0.000000 7.632755 
1 1 1    0  -36   21 o   54.181   12.887   38.615   15.772   38.615   15.772   0.0000   0.0000   54.181   12.887  ?   ?  0.000000 12.88702 
1 1 1    0  -36   22 o   52.941   8.4021   34.489   9.8569   57.126   15.470   19.017   12.789   67.388   10.344   38.577   12.587 28.81077 16.29162 
1 1 1    0  -36   23 o  100.080   9.1576  123.466   20.778   0.0000   0.0000  123.466   20.778  ?   ?   100.080   9.1576 0.000000 9.157650 
1 1 1    0  -36   24 o   91.746   6.7184  100.896   14.032  116.493   20.811   87.895   19.001   96.563   9.5252   83.315   10.158 13.24754 13.92562 
1 1 1    0  -36   25 o   40.083   10.049   21.000   9.2150   48.270   13.892  -0.4256   12.314   61.155   10.273   25.039   11.031 36.11621 15.07359 
1 1 1    0  -36   26 o   53.284   11.376   38.275   13.473   38.275   13.473   0.0000   0.0000   53.284   11.376  ?   ?  0.000000 11.37632 
1 1 1    0  -36   27 o   50.140   8.4680   32.028   9.3872   24.926   14.666   36.958   12.218   41.501   13.474   52.617   10.497 -11.11664 17.08048 
1 1 1    0  -36   28 o   23.955   9.5229   5.2035   7.8225   4.5036   11.457   5.8147   10.706   26.268   11.091   26.530   10.922 -0.2625618 15.56656 
1 1 1    0  -36   29 o   67.056   10.561   61.067   15.698   61.067   15.698   0.0000   0.0000   67.056   10.561  ?   ?  0.000000 10.56055 
1 1 1    0  -36   30 o   45.945   13.435   32.746   15.041   32.746   15.041   0.0000   0.0000   45.945   13.435  ?   ?  0.000000 13.43463 
1 1 1    0  -35    1 o   60.100   7.7259   42.481   10.399   39.971   15.384   44.592   14.110   57.330   12.087   61.001   10.466 -3.670479 15.98895 
1 1 1    0  -35    2 o   59.290   11.830   42.619   15.515   0.0000   0.0000   42.619   15.515  ?   ?    59.290   11.830 0.000000 11.82998 
1 1 1    0  -35    3 o   94.117   6.6483  102.797   14.252  102.425   20.983  103.115   19.419   93.237   9.9716   93.753   9.1515 -0.5159836 13.53453 
1 1 1    0  -35    4 o   60.335   7.9983   42.898   10.791   40.399   15.959   45.003   14.645   57.546   12.459   61.182   10.839 -3.635849 16.51399 
1 1 1    0  -35    5 o   84.456   6.9147   82.984   13.271  104.635   19.506   64.329   18.107   94.432   9.1240   73.348   11.116 21.08471 14.38134 
1 1 1    0  -35    6 o  196.693   7.0470  447.982   31.724  418.640   45.723  475.219   44.052  188.926   10.600  201.747   9.5521 -12.82083 14.26865 
1 1 1    0  -35    7 o  104.172   6.8426  125.986   16.250  121.087   23.176  130.723   22.791  101.355   10.109  105.505   9.5256 -4.149384 13.89001 
1 1 1    0  -35    8 o  105.381   9.9616  130.769   23.780  130.769   23.780   0.0000   0.0000  105.381   9.9616  ?   ?  0.000000 9.961606 
1 1 1    0  -35    9 o  102.995   10.010  125.071   23.337  125.071   23.337   0.0000   0.0000  102.995   10.010  ?   ?  0.000000 10.01010 
1 1 1    0  -35   10 o   65.899   8.1071   51.171   11.990   44.984   17.556   56.579   16.413   60.519   13.039   68.680   10.779 -8.161179 16.91794 
1 1 1    0  -35   11 o  194.655   7.0902  439.586   31.586  438.698   45.376  440.421   43.994  193.187   10.283  193.725   9.9396 -0.5377655 14.30155 
1 1 1    0  -35   12 o  142.184   6.6490  234.583   21.612  229.418   30.409  239.855   30.722  139.704   9.5524  142.905   9.4306 -3.200378 13.42327 
1 1 1    0  -35   13 o  100.126   9.1585  118.201   20.789   0.0000   0.0000  118.201   20.789  ?   ?   100.126   9.1585 0.000000 9.158532 
1 1 1    0  -35   14 o   65.981   10.528   52.508   15.389   0.0000   0.0000   52.508   15.389  ?   ?    65.981   10.528 0.000000 10.52785 
1 1 1    0  -35   15 o  115.431   6.6663  155.155   17.565  162.026   25.917  149.318   23.889  116.945   9.7561  112.382   9.3575 4.562630 13.51825 
1 1 1    0  -35   16 o   34.289   9.8048   14.232   8.0943   13.328   10.957   15.318   12.010   34.395   11.662   36.520   12.209 -2.124458 16.88373 
1 1 1    0  -35   17 o   57.176   8.4358   39.144   10.725   33.552   16.164   43.542   14.336   51.565   13.513   59.601   10.894 -8.036240 17.35735 
1 1 1    0  -35   18 o  112.111   6.4947  146.861   16.620  137.462   23.477  156.305   23.533  107.226   9.6542  114.678   9.0241 -7.452423 13.21507 
1 1 1    0  -35   19 o   23.492   10.147  -0.3955   9.9887  -0.3955   9.9887   0.0000   0.0000   23.492   10.147  ?   ?  0.000000 10.14731 
1 1 1    0  -35   20 o   90.064   10.359   98.864   20.998   98.864   20.998   0.0000   0.0000   90.064   10.359  ?   ?  0.000000 10.35867 
1 1 1    0  -35   21 o   98.958   6.8055  115.562   15.345  131.446   22.332  101.354   21.120  104.229   9.4487   90.971   10.309 13.25768 13.98386 
1 1 1    0  -35   23 o   58.967   7.7344   42.078   10.204   36.263   14.117   48.438   14.764   52.869   11.932   61.913   10.795 -9.044064 16.09046 
1 1 1    0  -35   24 o   22.751   9.5957   1.6427   8.5601   0.0000   0.0000   1.6427   8.5601  ?   ?    22.751   9.5957 0.000000 9.595700 
1 1 1    0  -35   25 o   29.107   11.376   7.9370   10.996   0.0000   0.0000   7.9370   10.996  ?   ?    29.107   11.376 0.000000 11.37629 
1 1 1    0  -35   26 o   42.101   9.9343   22.970   9.4322   36.722   13.977   11.472   12.781   52.371   11.912   32.372   12.368 19.99881 17.17150 
1 1 1    0  -35   27 o   45.684   8.8283   26.579   8.9111   27.983   12.367   25.063   12.852   45.342   11.789   42.650   12.404 2.691654 17.11249 
1 1 1    0  -35   28 o   16.797   8.1449 -14.1618   9.7547 -14.1618   9.7547   0.0000   0.0000   16.797   8.1449  ?   ?  0.000000 8.144891 
1 1 1    0  -35   29 o   33.965   10.112   15.461   8.4573  -4.4797   12.436   32.619   11.536   22.901   10.492   49.123   10.558 -26.22161 14.88503 
1 1 1    0  -35   30 o   34.181   12.692   15.873   13.248   15.873   13.248   0.0000   0.0000   34.181   12.692  ?   ?  0.000000 12.69188 
1 1 1    0  -35   31 f   31.535   12.421   12.398   13.196   12.398   13.196   0.0000   0.0000   31.535   12.421  ?   ?  0.000000 12.42122 
1 1 1    0  -34    1 o   43.813   9.6189   23.145   9.3958   40.294   13.182   5.4360   13.396   58.024   10.287   30.843   12.394 27.18158 16.10675 
1 1 1    0  -34    2 o  223.871   7.3582  579.579   37.712  538.906   54.297  617.487   52.419  214.665   11.071  230.251   9.9544 -15.58572 14.88807 
1 1 1    0  -34    3 o  311.283   12.413  1137.36   88.403   0.0000   0.0000  1137.36   88.403  ?   ?   311.283   12.413 0.000000 12.41321 
1 1 1    0  -34    4 o  203.066   7.1073  476.763   33.035  509.082   47.995  447.669   45.538  208.955   10.049  195.874   10.176 13.08101 14.30167 
1 1 1    0  -34    5 o  250.249   7.8026  725.106   44.708  668.450   63.993  779.123   62.486  238.750   11.728  258.336   10.573 -19.58618 15.79057 
1 1 1    0  -34    6 o  156.960   6.6344  284.808   23.818  281.423   34.560  287.870   32.871  155.259   9.7593  157.202   9.1611 -1.943359 13.38541 
1 1 1    0  -34    7 o  143.839   6.5701  239.264   21.607  219.627   31.308  257.125   29.858  136.981   10.040  148.611   8.8036 -11.63034 13.35302 
1 1 1    0  -34    8 o  147.191   6.5997  250.593   22.213  235.364   32.137  264.525   30.737  141.820   9.9478  150.676   8.9386 -8.856781 13.37377 
1 1 1    0  -34    9 o  103.263   6.7518  123.684   15.895  111.566   23.043  134.686   21.956   97.217   10.506  107.300   9.0090 -10.08302 13.83970 
1 1 1    0  -34   10 o  250.217   11.275  735.194   64.506  735.194   64.506   0.0000   0.0000  250.217   11.275  ?   ?  0.000000 11.27459 
1 1 1    0  -34   11 o  277.782   8.2552  896.354   52.511  875.473   75.051  916.380   73.497  272.495   12.044  279.134   11.510 -6.639526 16.65979 
1 1 1    0  -34   12 f  172.399   6.7157  344.132   26.491  423.270   39.125  277.144   35.997  190.492   8.9848  153.621   10.281 36.87024 13.65353 
1 1 1    0  -34   13 o   44.455   9.3531   23.883   9.2293   21.785   15.745   24.981   11.392   43.199   13.956   45.253   11.073 -2.053802 17.81505 
1 1 1    0  -34   14 o  184.350   6.9383  394.066   29.270  397.231   42.333  391.168   40.515  183.928   10.078  182.671   9.7097 1.256760 13.99470 
1 1 1    0  -34   15 o   58.762   11.384   42.034   14.781   0.0000   0.0000   42.034   14.781  ?   ?    58.762   11.384 0.000000 11.38362 
1 1 1    0  -34   16 o  100.983   6.4415  118.570   14.834  129.847   20.818  106.939   21.143  105.094   8.7195   94.967   9.8549 10.12758 13.15854 
1 1 1    0  -34   17 o  118.288   6.4350  162.652   17.384  140.254   24.423  185.654   24.750  108.760   9.9039  125.717   8.6404 -16.95662 13.14324 
1 1 1    0  -34   18 o  101.663   9.9112  123.005   22.806  123.005   22.806   0.0000   0.0000  101.663   9.9112  ?   ?  0.000000 9.911223 
1 1 1    0  -34   19 o   68.623   7.7111   55.701   11.921   68.109   17.495   44.947   16.287   75.083   10.447   60.161   12.227 14.92175 16.08199 
1 1 1    0  -34   20 o  115.750   6.6422  156.629   17.551  144.246   25.376  167.984   24.301  109.613   10.216  118.947   8.9782 -9.333893 13.60090 
1 1 1    0  -34   22 o   18.744   8.9677 -14.0693   10.921 -14.0693   10.921   0.0000   0.0000   18.744   8.9677  ?   ?  0.000000 8.967707 
1 1 1    0  -34   23 o   38.521   10.299   18.638   9.2702   23.302   13.653   14.649   12.627   42.712   12.878   35.596   12.499 7.115883 17.94664 
1 1 1    0  -34   24 o   48.941   8.6285   29.453   9.3270   31.869   14.642   27.803   12.100   49.349   12.826   46.533   11.427 2.816471 17.17835 
1 1 1    0  -34   25 o   28.131   11.255   6.1505   10.995   0.0000   0.0000   6.1505   10.995  ?   ?    28.131   11.255 0.000000 11.25458 
1 1 1    0  -34   26 o   68.318   10.594   59.241   16.056   0.0000   0.0000   59.241   16.056  ?   ?    68.318   10.594 0.000000 10.59448 
1 1 1    0  -34   27 o   60.963   7.9657   45.635   10.866   34.359   15.692   56.024   15.062   49.929   13.422   66.311   10.238 -16.38268 16.88069 
1 1 1    0  -34   28 o   49.136   8.4713   30.323   9.1978   20.003   12.655   41.879   13.392   38.606   12.515   56.604   10.712 -17.99725 16.47359 
1 1 1    0  -34   29 o   25.437   9.7624   6.4827   7.9873   12.329   11.947   1.7567   10.741   32.144   12.029   24.527   10.558 7.616882 16.00537 
1 1 1    0  -34   30 o   64.108   7.4304   50.968   10.718   53.064   14.846   48.686   15.490   63.083   10.644   59.450   11.782 3.632435 15.87825 
1 1 1    0  -34   31 o   49.391   13.135   36.131   15.129   36.131   15.129   0.0000   0.0000   49.391   13.135  ?   ?  0.000000 13.13514 
1 1 1    0  -34   32 o   55.484   13.265   46.206   16.644   46.206   16.644   0.0000   0.0000   55.484   13.265  ?   ?  0.000000 13.26543 
1 1 1    0  -33    1 o  263.360   7.9647  801.956   48.031  794.588   69.020  808.876   66.881  260.896   11.569  263.424   11.100 -2.528290 16.03278 
1 1 1    0  -33    2 o  242.117   7.5872  677.393   42.060  686.739   60.542  668.674   58.475  242.744   10.907  239.608   10.672 3.135956 15.26009 
1 1 1    0  -33    3 o   68.921   7.6352   55.502   11.861   51.185   16.880   59.714   16.671   65.323   11.702   70.938   10.574 -5.615349 15.77167 
1 1 1    0  -33    4 o  171.529   9.4489  342.090   37.011   0.0000   0.0000  342.090   37.011  ?   ?   171.529   9.4489 0.000000 9.448873 
1 1 1    0  -33    5 o   33.088   12.035   10.566   11.812   0.0000   0.0000   10.566   11.812  ?   ?    33.088   12.035 0.000000 12.03454 
1 1 1    0  -33    6 o   85.244   7.0949   84.416   13.739   83.324   20.832   85.257   18.277   83.884   11.106   85.223   9.5177 -1.338623 14.62618 
1 1 1    0  -33    7 o  113.075   6.5426  147.896   16.887  146.921   24.555  148.771   23.261  112.106   9.6484  112.944   9.0599 -0.8378143 13.23529 
1 1 1    0  -33    8 o   43.858   10.192   23.249   10.051   37.735   14.750   10.692   13.733   55.805   11.894   34.491   12.900 21.31429 17.54594 
1 1 1    0  -33    9 o   56.632   8.6927   37.996   10.926   51.774   16.007   25.978   14.950   65.789   11.001   46.445   13.339 19.34454 17.29032 
1 1 1    0  -33   10 o  167.793   6.7659  325.460   25.972  300.529   37.451  348.559   36.049  160.348   10.242  173.070   9.1183 -12.72162 13.71259 
1 1 1    0  -33   11 o   79.855   10.791   75.695   19.249   75.695   19.249   0.0000   0.0000   79.855   10.791  ?   ?  0.000000 10.79097 
1 1 1    0  -33   12 o  114.870   9.8003  154.701   25.561  154.701   25.561   0.0000   0.0000  114.870   9.8003  ?   ?  0.000000 9.800282 
1 1 1    0  -33   13 o   93.672   6.4644  101.775   13.796  108.260   21.939   97.533   17.744   95.827   10.140   91.275   8.5808 4.551506 13.28372 
1 1 1    0  -33   14 o   49.916   8.4579   29.705   9.3332   23.310   12.788   36.993   13.652   43.845   12.252   55.237   11.166 -11.39206 16.57656 
1 1 1    0  -33   15 o  203.432   7.0926  479.562   33.026  438.874   46.922  519.508   46.493  193.290   10.630  210.785   9.6472 -17.49548 14.35520 
1 1 1    0  -33   16 o  155.911   9.3379  284.558   33.222   0.0000   0.0000  284.558   33.222  ?   ?   155.911   9.3379 0.000000 9.337905 
1 1 1    0  -33   17 o  114.384   9.1260  153.636   23.732  153.636   23.732   0.0000   0.0000  114.384   9.1260  ?   ?  0.000000 9.125987 
1 1 1    0  -33   18 o   32.072   9.9988   12.034   8.1440   19.050   10.906   3.1920   12.244   39.651   11.395   28.227   11.657 11.42417 16.30102 
1 1 1    0  -33   19 o  140.266   6.6377  228.684   21.283  200.668   30.633  254.829   29.592  130.070   10.359  147.327   8.8019 -17.25745 13.59349 
1 1 1    0  -33   20 o   92.944   9.6235  102.754   20.208   0.0000   0.0000  102.754   20.208  ?   ?    92.944   9.6235 0.000000 9.623527 
1 1 1    0  -33   21 o  111.773   6.7058  145.889   17.103  145.424   24.675  146.318   23.728  110.435   9.8500  110.959   9.4173 -0.5237579 13.62745 
1 1 1    0  -33   22 o   40.595   13.435   19.698   14.551   19.698   14.551   0.0000   0.0000   40.595   13.435  ?   ?  0.000000 13.43473 
1 1 1    0  -33   23 o   56.485   11.457   39.909   14.328   39.909   14.328   0.0000   0.0000   56.485   11.457  ?   ?  0.000000 11.45735 
1 1 1    0  -33   24 o   75.444   7.3977   67.665   12.630   70.244   18.380   65.357   17.384   75.346   10.963   72.735   10.749 2.610817 15.35353 
1 1 1    0  -33   25 o  147.274   6.7122  255.636   22.602  236.870   32.243  273.766   31.692  139.307   10.166  150.608   9.2235 -11.30106 13.72688 
1 1 1    0  -33   26 o   16.028   7.7895 -14.7722   9.0544   0.0000   0.0000 -14.7722   9.0544  ?   ?    16.028   7.7895 0.000000 7.789531 
1 1 1    0  -33   27 o   23.167   10.096  -0.4176   10.070   0.0000   0.0000  -0.4176   10.070  ?   ?    23.167   10.096 0.000000 10.09629 
1 1 1    0  -33   28 o   66.505   7.3956   53.624   11.085   66.652   16.854   43.693   14.715   72.403   10.457   57.786   11.512 14.61637 15.55275 
1 1 1    0  -33   29 o   24.433   9.6828   4.9412   8.0635   16.878   11.904  -5.1795   10.961   36.098   12.156   21.595   9.8776 14.50282 15.66330 
1 1 1    0  -33   30 o   71.539   7.0704   62.397   11.444   69.708   15.858   54.452   16.532   73.892   9.5874   63.600   11.772 10.29190 15.18209 
1 1 1    0  -33   31 o   19.923   8.6795  -0.0168   7.4370   4.8860   11.092  -4.0207   10.024   26.479   11.029   20.782   9.4828 5.697845 14.54502 
1 1 1    0  -33   32 o   41.196   13.456   25.205   14.614   25.205   14.614   0.0000   0.0000   41.196   13.456  ?   ?  0.000000 13.45563 
1 1 1    0  -33   33 o   23.115   10.129   0.9123   10.257   0.9123   10.257   0.0000   0.0000   23.115   10.129  ?   ?  0.000000 10.12875 
1 1 1    0  -32    1 o   79.592   10.625   74.767   18.903   74.767   18.903   0.0000   0.0000   79.592   10.625  ?   ?  0.000000 10.62546 
1 1 1    0  -32    2 o  334.018   9.1496  1291.74   69.994  1265.66  100.118  1316.69   97.892  328.795   13.310  335.659   12.745 -6.863617 18.42819 
1 1 1    0  -32    3 o  214.646   7.1895  531.775   35.327  505.521   50.936  556.109   49.038  208.398   10.698  218.866   9.7985 -10.46844 14.50691 
1 1 1    0  -32    4 o   56.095   8.1692   37.087   10.197   31.802   15.042   41.580   13.869   51.205   12.840   58.975   10.651 -7.769596 16.68202 
1 1 1    0  -32    5 o  233.727   10.450  635.363   55.851   0.0000   0.0000  635.363   55.851  ?   ?   233.727   10.450 0.000000 10.45013 
1 1 1    0  -32    6 o  209.364   9.9631  509.476   47.681   0.0000   0.0000  509.476   47.681  ?   ?   209.364   9.9631 0.000000 9.963141 
1 1 1    0  -32    7 o  109.981   6.4673  139.825   16.234  123.754   23.429  154.665   22.514  102.800   10.071  115.335   8.5765 -12.53511 13.22797 
1 1 1    0  -32    8 o   93.342   6.7077  100.938   14.258   84.853   20.591  115.755   19.761   84.761   10.845   99.647   8.7391 -14.88539 13.92783 
1 1 1    0  -32    9 o  182.462   6.8225  384.413   28.487  325.662   40.520  441.829   40.057  167.024   10.638  195.125   8.9792 -28.10027 13.92085 
1 1 1    0  -32   10 o  147.452   8.6879  252.547   29.237   0.0000   0.0000  252.547   29.237  ?   ?   147.452   8.6879 0.000000 8.687922 
1 1 1    0  -32   11 o  169.709   6.5987  332.585   25.623  353.073   37.591  314.806   35.019  174.200   9.4486  164.494   9.3246 9.706360 13.27496 
1 1 1    0  -32   12 o  237.558   10.917  659.180   59.295  659.180   59.295   0.0000   0.0000  237.558   10.917  ?   ?  0.000000 10.91712 
1 1 1    0  -32   13 o  122.599   9.0600  175.320   25.283  175.320   25.283   0.0000   0.0000  122.599   9.0600  ?   ?  0.000000 9.059989 
1 1 1    0  -32   14 o  157.289   6.3985  285.867   23.023  324.671   33.503  251.147   31.692  167.066   8.7787  146.695   9.4747 20.37115 12.91643 
1 1 1    0  -32   15 o   97.344   6.1606  109.734   13.677  134.201   20.267   89.274   18.534  107.275   8.3060   87.120   9.4301 20.15501 12.56647 
1 1 1    0  -32   16 o  100.450   8.7824  118.107   20.021  118.107   20.021   0.0000   0.0000  100.450   8.7824  ?   ?  0.000000 8.782392 
1 1 1    0  -32   17 o   52.205   12.215   33.364   14.358   0.0000   0.0000   33.364   14.358  ?   ?    52.205   12.215 0.000000 12.21531 
1 1 1    0  -32   18 o   80.432   9.9919   76.737   18.028   0.0000   0.0000   76.737   18.028  ?   ?    80.432   9.9919 0.000000 9.991868 
1 1 1    0  -32   19 o  117.208   8.9230  161.088   23.795   0.0000   0.0000  161.088   23.795  ?   ?   117.208   8.9230 0.000000 8.923034 
1 1 1    0  -32   20 o  109.006   6.4217  138.043   15.976  135.934   22.949  140.026   22.254  107.347   9.4211  109.102   8.9771 -1.755402 13.01324 
1 1 1    0  -32   21 o   23.552   9.2683   3.8571   7.3409   2.6652   11.108   4.7813   9.7813   26.738   11.078   26.821   10.653 -0.8293343E-01 15.36913 
1 1 1    0  -32   22 o   39.068   10.695   18.701   9.8571   3.4737   14.593   31.478   13.367   30.381   12.652   50.380   11.785 -19.99903 17.29019 
1 1 1    0  -32   23 o   62.410   8.2294   46.446   11.487   59.465   16.841   35.119   15.709   69.851   10.871   52.780   13.056 17.07175 16.98919 
1 1 1    0  -32   24 f   49.899   11.930   31.322   13.462   31.322   13.462   0.0000   0.0000   49.899   11.930  ?   ?  0.000000 11.93034 
1 1 1    0  -32   25 o   29.974   10.487   9.9033   8.8842  -2.0177   13.193   19.794   12.017   25.995   11.436   39.858   12.096 -13.86308 16.64624 
1 1 1    0  -32   26 o  104.041   6.7492  127.695   16.011  113.253   22.916  141.465   22.378   95.993   10.589  108.310   9.0965 -12.31673 13.96010 
1 1 1    0  -32   27 o   56.442   7.9621   38.623   10.016   50.953   13.831   25.026   14.524   64.202   9.6998   43.840   13.297 20.36206 16.45873 
1 1 1    0  -32   28 o   57.978   10.492   42.591   13.432   0.0000   0.0000   42.591   13.432  ?   ?    57.978   10.492 0.000000 10.49229 
1 1 1    0  -32   29 o   75.432   7.2534   68.598   12.389   64.647   17.888   72.239   17.174   70.766   11.415   75.727   10.148 -4.960655 15.27348 
1 1 1    0  -32   30 o   37.992   9.6119   18.621   8.3764   16.809   11.430   20.723   12.312   36.047   11.906   39.409   12.295 -3.362442 17.11498 
1 1 1    0  -32   31 o   68.521   7.5359   57.652   11.642   64.212   16.668   51.404   16.268   70.138   10.705   61.740   11.926 8.397949 16.02600 
1 1 1    0  -32   32 o   28.034   10.193   9.2208   8.4728   16.825   12.705   3.1295   11.371   35.499   12.531   25.718   10.962 9.781395 16.64927 
1 1 1    0  -32   33 o   30.913   11.666   11.671   11.287   11.671   11.287   0.0000   0.0000   30.913   11.666  ?   ?  0.000000 11.66626 
1 1 1    0  -32   34 o   62.261   11.520   54.160   15.837   54.160   15.837   0.0000   0.0000   62.261   11.520  ?   ?  0.000000 11.52040 
1 1 1    0  -31    1 o  108.871   9.2303  137.945   22.820  137.945   22.820   0.0000   0.0000  108.871   9.2303  ?   ?  0.000000 9.230283 
1 1 1    0  -31    2 o  163.734   9.6415  311.136   36.029  311.136   36.029   0.0000   0.0000  163.734   9.6415  ?   ?  0.000000 9.641502 
1 1 1    0  -31    3 o  120.048   6.3406  166.304   17.388  142.198   25.506  187.233   23.766  110.358   10.197  127.126   8.1986 -16.76723 13.08424 
1 1 1    0  -31    4 o  204.609   7.0317  482.812   32.934  441.892   47.358  521.133   45.830  194.959   10.637  212.070   9.4506 -17.11026 14.22856 
1 1 1    0  -31    5 o  156.800   6.4848  283.506   23.260  274.692   33.394  291.812   32.416  153.807   9.5176  158.661   8.9486 -4.853806 13.06383 
1 1 1    0  -31    6 o   70.140   10.057   58.105   15.709   0.0000   0.0000   58.105   15.709  ?   ?    70.140   10.057 0.000000 10.05690 
1 1 1    0  -31    7 o  116.757   8.9165  158.484   23.685   0.0000   0.0000  158.484   23.685  ?   ?   116.757   8.9165 0.000000 8.916521 
1 1 1    0  -31    8 o   96.651   6.4631  108.042   14.238  102.961   20.181  113.076   20.090   93.842   9.5124   98.484   8.9976 -4.641777 13.09361 
1 1 1    0  -31    9 o   55.279   6.7284   35.718   8.3510   29.048   13.667   39.692   10.550   48.978   12.214   58.074   8.1479 -9.096241 14.68259 
1 1 1    0  -31   10 o  144.861   6.2284  242.075   20.635  276.909   30.008  210.826   28.422  154.542   8.5029  134.630   9.2655 19.91190 12.57571 
1 1 1    0  -31   11 o  274.611   8.0508  872.009   50.628  961.020   72.573  787.626   70.662  287.204   11.043  259.621   11.904 27.58292 16.23772 
1 1 1    0  -31   12 f  150.971   6.3131  263.034   21.801  298.885   31.660  230.705   30.065  160.490   8.6370  140.782   9.3689 19.70804 12.74261 
1 1 1    0  -31   13 o   34.725   11.378   13.536   10.446   13.536   10.446   0.0000   0.0000   34.725   11.378  ?   ?  0.000000 11.37777 
1 1 1    0  -31   14 o   51.895   11.032   32.538   12.720   32.538   12.720   0.0000   0.0000   51.895   11.032  ?   ?  0.000000 11.03191 
1 1 1    0  -31   15 o  199.379   10.010  463.406   45.607  463.406   45.607   0.0000   0.0000  199.379   10.010  ?   ?  0.000000 10.01032 
1 1 1    0  -31   16 o  250.973   7.7085  729.283   44.298  718.717   63.270  739.442   62.041  247.789   11.167  251.518   10.785 -3.728973 15.52476 
1 1 1    0  -31   17 o  125.651   8.8757  184.193   25.402   0.0000   0.0000  184.193   25.402  ?   ?   125.651   8.8757 0.000000 8.875650 
1 1 1    0  -31   18 o   84.495   9.8218   84.289   18.671   0.0000   0.0000   84.289   18.671  ?   ?    84.495   9.8218 0.000000 9.821842 
1 1 1    0  -31   19 o   86.857   9.7809   89.103   19.137   0.0000   0.0000   89.103   19.137  ?   ?    86.857   9.7809 0.000000 9.780928 
1 1 1    0  -31   20 o  139.191   6.5005  224.466   20.685  213.050   29.061  236.189   29.449  134.790   9.4652  142.075   9.0894 -7.284775 13.12276 
1 1 1    0  -31   21 o   91.199   6.9700   96.919   14.462   85.714   20.978  107.066   19.964   84.659   11.074   95.312   9.2531 -10.65350 14.43124 
1 1 1    0  -31   22 o   47.133   8.7044   26.736   9.0587   21.925   13.328   30.866   12.350   42.527   12.701   50.195   11.034 -7.667759 16.82489 
1 1 1    0  -31   23 o   83.001   7.1998   80.713   13.564   59.807   19.586   99.981   18.803   69.679   12.730   91.910   9.0410 -22.23122 15.61417 
1 1 1    0  -31   24 o   80.730   7.2670   76.588   13.305   66.087   19.234   86.224   18.425   73.454   11.824   84.945   9.6314 -11.49117 15.24993 
1 1 1    0  -31   25 o   57.503   11.349   40.989   14.429   40.989   14.429   0.0000   0.0000   57.503   11.349  ?   ?  0.000000 11.34926 
1 1 1    0  -31   26 o   51.005   8.7925   31.646   9.9097   46.149   15.390   21.374   12.952   60.824   11.458   41.393   12.557 19.43088 16.99859 
1 1 1    0  -31   27 o   56.848   7.9767   38.949   10.110   47.996   13.846   28.618   14.796   62.416   10.015   47.067   13.188 15.34961 16.55979 
1 1 1    0  -31   28 o   71.755   7.4689   61.595   12.106   68.440   17.564   55.401   16.709   74.177   10.633   66.222   11.419 7.955132 15.60271 
1 1 1    0  -31   30 o   95.445   6.4808  108.398   14.096  111.422   20.080  105.459   19.792   94.942   9.3471   92.242   9.4953 2.699806 13.32402 
1 1 1    0  -31   31 o   80.437   6.9200   77.903   12.636  104.803   18.823   55.831   17.050   91.888   9.0530   65.046   11.871 26.84236 14.92934 
1 1 1    0  -31   32 o   71.349   7.0717   61.932   11.415   59.666   17.052   63.772   15.365   67.023   11.513   70.665   9.7441 -3.642632 15.08294 
1 1 1    0  -31   33 o   35.626   9.8825   16.810   8.3536   17.225   13.693   16.563   10.543   35.983   12.975   35.151   11.425 0.8320885 17.28855 
1 1 1    0  -31   34 o   46.048   9.2124   27.799   9.3849   26.879   13.322   28.705   13.223   43.070   12.657   44.648   12.452 -1.577297 17.75544 
1 1 1    0  -31   35 o   54.280   12.173   42.265   14.773   42.265   14.773   0.0000   0.0000   54.280   12.173  ?   ?  0.000000 12.17306 
1 1 1    0  -30    1 o   70.550   6.6788   57.770   10.673   49.604   15.409   65.300   14.798   64.629   10.779   74.730   8.8068 -10.10112 13.91963 
1 1 1    0  -30    2 o  396.766   14.822  1840.19  134.575  1840.19  134.575   0.0000   0.0000  396.766   14.822  ?   ?  0.000000 14.82165 
1 1 1    0  -30    3 o  175.102   9.5628  355.200   38.240  355.200   38.240   0.0000   0.0000  175.102   9.5628  ?   ?  0.000000 9.562766 
1 1 1    0  -30    4 o   95.978   6.2469  106.386   13.670  112.596   19.569  100.468   19.104   98.405   8.7661   92.858   9.0909 5.547188 12.62895 
1 1 1    0  -30    5 o  145.499   6.3625  243.977   21.171  243.917   30.401  244.035   29.499  145.055   9.1894  145.139   8.9090 -0.8412170E-01 12.79906 
1 1 1    0  -30    6 o  199.148   6.9655  457.129   31.751  409.767   45.468  502.210   44.359  187.837   10.602  208.304   9.3128 -20.46669 14.11139 
1 1 1    0  -30    7 o  255.750   10.924  759.353   63.902   0.0000   0.0000  759.353   63.902  ?   ?   255.750   10.924 0.000000 10.92447 
1 1 1    0  -30    8 o  121.458   8.2633  170.971   22.871   0.0000   0.0000  170.971   22.871  ?   ?   121.458   8.2633 0.000000 8.263341 
1 1 1    0  -30    9 o  139.390   6.1976  223.998   19.754  233.814   28.993  215.493   26.988  141.979   8.9533  136.331   8.6806 5.648926 12.47051 
1 1 1    0  -30   10 o  164.444   6.4549  311.776   24.286  344.189   35.385  282.907   33.394  172.335   8.9876  156.119   9.3738 16.21645 12.98633 
1 1 1    0  -30   11 o  142.119   6.2090  232.916   20.180  222.319   29.305  242.473   27.830  138.319   9.2959  144.649   8.4291 -6.329453 12.54843 
1 1 1    0  -30   12 o  172.631   6.5330  343.730   25.808  376.834   37.278  313.261   35.764  180.262   9.0499  164.203   9.5421 16.05859 13.15111 
1 1 1    0  -30   13 o   38.389   7.9829   17.644   6.7961   25.057   10.845   12.852   8.7206   45.559   10.586   33.338   10.339 12.22099 14.79772 
1 1 1    0  -30   14 o   54.862   9.7957   35.929   11.868   35.929   11.868   0.0000   0.0000   54.862   9.7957  ?   ?  0.000000 9.795672 
1 1 1    0  -30   15 o  143.855   9.1346  240.721   29.969  240.721   29.969   0.0000   0.0000  143.855   9.1346  ?   ?  0.000000 9.134623 
1 1 1    0  -30   16 o   24.725   8.5036   6.4439   5.8296   25.308   10.386  -2.2331   7.0439   45.791   10.160   18.789   8.3072 27.00196 13.12355 
1 1 1    0  -30   17 o   76.204   8.5859   68.089   14.738   0.0000   0.0000   68.089   14.738  ?   ?    76.204   8.5859 0.000000 8.585923 
1 1 1    0  -30   18 o  169.598   6.6825  332.471   25.930  319.382   36.668  345.566   36.674  165.451   9.7102  172.237   9.3231 -6.786148 13.46132 
1 1 1    0  -30   19 o  110.103   9.2729  141.887   23.188   0.0000   0.0000  141.887   23.188  ?   ?   110.103   9.2729 0.000000 9.272946 
1 1 1    0  -30   20 o   73.953   10.475   65.110   17.262   0.0000   0.0000   65.110   17.262  ?   ?    73.953   10.475 0.000000 10.47470 
1 1 1    0  -30   21 o  112.557   6.4816  146.880   16.654  137.105   23.238  157.203   23.879  108.031   9.4790  115.848   9.0637 -7.816177 13.11499 
1 1 1    0  -30   22 o  153.725   6.5291  273.781   22.957  264.255   32.600  283.151   32.332  150.124   9.5218  155.565   9.1061 -5.441086 13.17516 
1 1 1    0  -30   23 f   35.040   10.385   14.668   8.9369   14.647   12.231   14.691   13.090   36.261   12.321   36.708   12.737 -0.4479675 17.72139 
1 1 1    0  -30   24 o   71.632   7.6897   60.403   12.430   79.640   18.049   43.050   17.143   81.755   9.8274   58.885   13.043 22.86993 16.33103 
1 1 1    0  -30   25 o   58.466   8.1371   40.704   10.611   23.192   14.674   59.893   15.361   43.580   13.394   70.642   9.7450 -27.06142 16.56416 
1 1 1    0  -30   26 o   49.531   13.245   30.971   15.330   30.971   15.330   0.0000   0.0000   49.531   13.245  ?   ?  0.000000 13.24502 
1 1 1    0  -30   27 o   51.247   8.7281   31.872   9.8867   26.754   13.597   37.615   14.402   45.979   12.551   54.717   11.827 -8.738510 17.24518 
1 1 1    0  -30   28 o   46.640   9.6852   26.988   10.016   24.699   14.577   29.036   13.787   44.021   13.314   47.594   12.484 -3.573032 18.25142 
1 1 1    0  -30   29 o   86.903   6.9800   89.566   13.789   94.025   19.866   85.422   19.154   87.514   10.087   83.283   10.248 4.230705 14.37918 
1 1 1    0  -30   30 o   57.207   11.755   42.235   14.900   0.0000   0.0000   42.235   14.900  ?   ?    57.207   11.755 0.000000 11.75459 
1 1 1    0  -30   31 o  133.570   6.5935  212.006   20.127  211.991   28.187  212.021   28.749  131.171   9.4368  130.982   9.6418 0.1891327 13.49140 
1 1 1    0  -30   32 o   91.757   6.8988  101.145   14.405  110.940   20.664   91.884   20.092   94.069   9.7221   84.911   10.549 9.157799 14.34562 
1 1 1    0  -30   33 o   53.230   8.6882   35.723   10.237   45.626   14.897   26.864   14.090   58.455   11.527   43.873   13.049 14.58125 17.41107 
1 1 1    0  -30   34 o   11.399   5.7181 -17.9699   6.4864 -10.1406   10.453 -22.8726   8.2716   18.901   8.9664   12.803   6.4274 6.097775 11.03213 
1 1 1    0  -30   35 o   68.288   12.073   64.877   18.208   64.877   18.208   0.0000   0.0000   68.288   12.073  ?   ?  0.000000 12.07262 
1 1 1    0  -30   36 o   47.111   13.475   33.606   15.285   33.606   15.285   0.0000   0.0000   47.111   13.475  ?   ?  0.000000 13.47456 
1 1 1    0  -30   37 o   59.734   12.892   53.020   17.135   53.020   17.135   0.0000   0.0000   59.734   12.892  ?   ?  0.000000 12.89181 
1 1 1    0  -29    1 o  268.761   7.9641  832.365   49.014  797.213   70.250  865.708   68.420  262.207   11.717  273.459   10.936 -11.25217 16.02746 
1 1 1    0  -29    2 o   91.606   6.3280   96.914   13.207   89.919   18.600  104.028   18.756   87.808   9.3857   94.614   8.7466 -6.806725 12.82940 
1 1 1    0  -29    3 o  152.054   9.2057  267.573   31.939  267.573   31.939   0.0000   0.0000  152.054   9.2057  ?   ?  0.000000 9.205685 
1 1 1    0  -29    4 o   76.591   9.4273   68.673   16.204   68.673   16.204   0.0000   0.0000   76.591   9.4273  ?   ?  0.000000 9.427270 
1 1 1    0  -29    5 o  255.762   7.7949  753.855   45.650  680.773   65.122  824.461   64.009  242.191   11.764  266.911   10.481 -24.71918 15.75643 
1 1 1    0  -29    6 o  173.883   6.6393  348.226   26.417  326.520   37.835  368.873   36.901  167.874   9.8748  178.613   9.0414 -10.73883 13.38880 
1 1 1    0  -29    7 o  201.413   6.8732  467.257   31.689  501.101   45.868  436.352   43.832  208.109   9.6406  194.122   9.8821 13.98759 13.80563 
1 1 1    0  -29    8 o   86.029   6.0919   85.512   11.937  112.897   18.275   65.136   15.764   98.645   8.1541   74.532   9.4375 24.11342 12.47219 
1 1 1    0  -29    9 o   78.668   8.1654   72.093   14.512   0.0000   0.0000   72.093   14.512  ?   ?    78.668   8.1654 0.000000 8.165412 
1 1 1    0  -29   10 o  369.528   9.7325  1579.46   82.375  1717.66  117.331  1445.12  115.677  383.849   13.354  351.568   14.383 32.28137 19.62678 
1 1 1    0  -29   11 o  187.319   6.6967  404.386   28.711  427.153   41.337  383.167   39.906  192.025   9.4191  181.806   9.6090 10.21962 13.45563 
1 1 1    0  -29   12 o  171.554   6.5109  339.235   25.559  342.513   36.833  336.190   35.497  171.869   9.3841  170.324   9.1244 1.545029 13.08873 
1 1 1    0  -29   13 o   89.149   9.0104   92.779   18.162   92.779   18.162   0.0000   0.0000   89.149   9.0104  ?   ?  0.000000 9.010435 
1 1 1    0  -29   14 o  115.552   6.0694  154.085   16.021  172.606   23.423  137.803   21.962  121.953   8.4302  108.822   8.8808 13.13045 12.24485 
1 1 1    0  -29   15 o   34.133   7.6152   13.971   5.8073   16.168   9.1806   12.505   7.4980   36.839   10.412   32.546   9.4768 4.293034 14.07875 
1 1 1    0  -29   17 o   37.466   10.727   16.721   9.6821   16.721   9.6821   0.0000   0.0000   37.466   10.727  ?   ?  0.000000 10.72676 
1 1 1    0  -29   18 o   66.046   6.2759   50.714   9.3881   44.535   13.632   56.290   12.948   61.138   10.077   69.267   8.3205 -8.128773 13.06814 
1 1 1    0  -29   19 o   50.618   8.6962   30.504   9.7274   6.2192   13.056   60.800   14.583   31.024   12.313   71.858   9.0532 -40.83385 15.28279 
1 1 1    0  -29   20 o   73.474   6.9837   62.899   11.622   69.863   15.914   54.941   17.012   77.039   9.1923   67.687   11.366 9.352043 14.61771 
1 1 1    0  -29   21 o  127.723   9.2989  190.698   27.041   0.0000   0.0000  190.698   27.041  ?   ?   127.723   9.2989 0.000000 9.298944 
1 1 1    0  -29   22 o  146.466   6.4585  248.286   21.632  237.979   30.689  258.463   30.496  142.606   9.4406  148.782   8.9831 -6.176422 13.03154 
1 1 1    0  -29   23 o  134.014   6.4917  208.085   19.885  195.671   27.781  221.125   28.474  129.170   9.4472  137.468   9.0863 -8.297379 13.10767 
1 1 1    0  -29   24 o   36.924   10.239   16.482   8.9687   19.416   14.565   14.690   11.383   40.957   13.436   35.946   11.882 5.011082 17.93633 
1 1 1    0  -29   25 o   40.806   10.600   20.363   10.004   17.433   14.785   22.838   13.587   39.455   13.543   43.309   12.797 -3.854717 18.63318 
1 1 1    0  -29   26 o   22.263   9.2411   1.6408   7.7499   8.8452   13.044  -2.2897   9.6348   32.342   12.459   22.168   9.7619 10.17365 15.82810 
1 1 1    0  -29   27 o   75.861   10.068   69.369   17.078   69.369   17.078   0.0000   0.0000   75.861   10.068  ?   ?  0.000000 10.06836 
1 1 1    0  -29   29 o   77.387   7.3564   71.083   12.894   58.077   18.584   83.155   17.905   67.766   12.420   82.805   9.6105 -15.03884 15.70425 
1 1 1    0  -29   30 o  138.982   6.6809  227.609   21.223  241.812   30.233  213.810   29.800  141.423   9.3784  132.577   9.8761 8.846405 13.61953 
1 1 1    0  -29   31 o  147.933   9.7533  268.009   32.892   0.0000   0.0000  268.009   32.892  ?   ?   147.933   9.7533 0.000000 9.753282 
1 1 1    0  -29   32 o   67.245   7.3490   54.584   11.145   56.864   15.330   52.027   16.231   67.114   10.292   63.384   11.597 3.730228 15.50543 
1 1 1    0  -29   33 o   37.735   9.1624   18.188   7.8457   20.091   11.444   16.501   10.777   38.996   11.797   35.783   11.545 3.212860 16.50648 
1 1 1    0  -29   34 o   37.628   10.381   18.678   9.2457   28.201   13.866   11.054   12.406   45.026   12.819   31.657   12.162 13.36874 17.67070 
1 1 1    0  -29   35 f   17.628   8.0507  -3.5807   7.2451 -21.5821   11.421   8.5416   9.3723   16.810   8.2875   27.949   10.612 -11.13917 13.46449 
1 1 1    0  -29   36 o   40.218   13.481   23.702   14.642   23.702   14.642   0.0000   0.0000   40.218   13.481  ?   ?  0.000000 13.48107 
1 1 1    0  -29   37 o   42.446   13.484   27.250   14.744   27.250   14.744   0.0000   0.0000   42.446   13.484  ?   ?  0.000000 13.48393 
1 1 1    0  -28    1 o  315.123   8.7353  1144.25   63.043  1134.51   90.160  1153.57   88.187  312.891   12.595  315.615   12.211 -2.723907 17.54313 
1 1 1    0  -28    2 o   87.980   6.2255   89.371   12.475   84.340   17.887   94.136   17.408   85.057   9.3261   90.030   8.5365 -4.972763 12.64307 
1 1 1    0  -28    3 o  248.749   7.6678  712.419   43.673  620.836   62.441  800.128   61.106  231.467   11.806  263.200   10.146 -31.73318 15.56734 
1 1 1    0  -28    4 f  163.847   6.4740  308.979   24.269  318.603   34.890  299.957   33.781  166.040   9.2021  161.096   9.1852 4.944550 13.00182 
1 1 1    0  -28    5 o   51.796   11.008   32.147   12.667   32.147   12.667   0.0000   0.0000   51.796   11.008  ?   ?  0.000000 11.00789 
1 1 1    0  -28    6 o  198.875   9.9321  457.323   45.138  457.323   45.138   0.0000   0.0000  198.875   9.9321  ?   ?  0.000000 9.932077 
1 1 1    0  -28    7 o  252.003   7.6230  731.365   43.988  734.802   63.032  728.102   61.415  251.968   10.938  250.866   10.704 1.102051 15.30420 
1 1 1    0  -28    8 o   97.088   5.9929  108.717   13.273  110.902   19.963  106.987   17.770   97.685   9.0162   96.054   8.1467 1.630478 12.15162 
1 1 1    0  -28    9 o  136.417   6.1173  214.301   19.082  226.246   27.768  203.614   26.266  139.851   8.7043  132.647   8.6856 7.204315 12.29655 
1 1 1    0  -28   10 o  124.078   8.3444  178.174   23.597   0.0000   0.0000  178.174   23.597  ?   ?   124.078   8.3444 0.000000 8.344431 
1 1 1    0  -28   11 o   98.219   8.1770  111.919   18.245   0.0000   0.0000  111.919   18.245  ?   ?    98.219   8.1770 0.000000 8.177000 
1 1 1    0  -28   12 o  347.393   13.411  1406.33  106.598  1406.33  106.598   0.0000   0.0000  347.393   13.411  ?   ?  0.000000 13.41055 
1 1 1    0  -28   13 f  168.656   6.4784  327.749   25.001  385.546   36.083  274.378   34.673  182.589   8.6449  153.734   9.8910 28.85506 13.13646 
1 1 1    0  -28   14 o   94.392   6.0200  102.892   12.959  111.607   19.102   95.461   17.638   97.963   8.5928   90.542   8.6007 7.421555 12.15767 
1 1 1    0  -28   15 o  169.907   9.1085  334.647   35.348   0.0000   0.0000  334.647   35.348  ?   ?   169.907   9.1085 0.000000 9.108494 
1 1 1    0  -28   16 o  162.475   6.4419  304.422   23.946  360.112   34.527  252.808   33.240  176.341   8.5667  147.405   9.8940 28.93593 13.08734 
1 1 1    0  -28   17 o  172.320   9.4763  344.923   37.290  344.923   37.290   0.0000   0.0000  172.320   9.4763  ?   ?  0.000000 9.476260 
1 1 1    0  -28   19 o  161.530   6.4093  301.156   23.686  292.466   33.910  309.436   33.101  158.554   9.3710  163.225   8.8795 -4.671234 12.90970 
1 1 1    0  -28   20 o  180.229   6.8073  375.250   28.075  373.186   39.485  377.359   39.926  179.028   9.6567  180.013   9.7110 -0.9853821 13.69505 
1 1 1    0  -28   21 o  158.030   6.6528  288.658   24.047  259.770   33.623  318.908   34.407  149.136   9.8905  165.531   9.1020 -16.39537 13.44133 
1 1 1    0  -28   22 o  194.048   9.8573  439.517   43.706   0.0000   0.0000  439.517   43.706  ?   ?   194.048   9.8573 0.000000 9.857314 
1 1 1    0  -28   23 o   62.051   7.7748   45.284   10.817   41.047   14.571   50.487   16.147   58.238   11.322   64.756   11.287 -6.517826 15.98689 
1 1 1    0  -28   24 o  112.343   6.2611  146.218   16.061  144.839   22.416  147.671   23.023  111.221   8.8651  112.269   9.0216 -1.046974 12.64830 
1 1 1    0  -28   25 o  183.803   10.012  396.709   42.029  396.709   42.029   0.0000   0.0000  183.803   10.012  ?   ?  0.000000 10.01247 
1 1 1    0  -28   26 o   67.685   7.9702   54.047   12.130   68.263   17.608   41.205   16.734   75.487   10.455   57.689   12.970 17.79826 16.65930 
1 1 1    0  -28   27 o   35.268   10.295   15.001   8.8393   12.251   11.944   18.331   13.144   34.088   12.139   39.434   12.752 -5.346649 17.60576 
1 1 1    0  -28   29 o  182.942   10.098  400.837   42.186  400.837   42.186   0.0000   0.0000  182.942   10.098  ?   ?  0.000000 10.09824 
1 1 1    0  -28   30 o  124.864   6.5637  182.995   18.722  187.725   27.097  178.674   25.898  124.875   9.5378  121.934   9.3360 2.941216 13.34657 
1 1 1    0  -28   31 o   77.012   7.2753   70.615   12.692   74.255   18.151   67.132   17.754   77.505   10.484   73.441   10.873 4.063583 15.10472 
1 1 1    0  -28   32 o   60.884   11.454   47.410   15.401   0.0000   0.0000   47.410   15.401  ?   ?    60.884   11.454 0.000000 11.45449 
1 1 1    0  -28   33 o   37.531   12.454   17.949   12.501   0.0000   0.0000   17.949   12.501  ?   ?    37.531   12.454 0.000000 12.45365 
1 1 1    0  -28   34 o   51.929   8.4256   33.562   9.6868   42.689   15.276   27.423   12.528   56.550   12.146   45.250   11.915 11.29992 17.01439 
1 1 1    0  -28   35 o   42.055   13.381   24.711   14.515   24.711   14.515   0.0000   0.0000   42.055   13.381  ?   ?  0.000000 13.38121 
1 1 1    0  -28   36 o   23.079   9.5456   3.3245   8.2282   8.8070   12.885  -0.4509   10.692   30.064   12.129   23.209   10.249 6.854874 15.87981 
1 1 1    0  -28   37 o   35.186   9.9322   16.647   8.3598   19.236   13.835   15.158   10.492   36.955   13.074   33.560   11.412 3.395359 17.35377 
1 1 1    0  -28   38 o   71.126   11.678   70.460   18.381   70.460   18.381   0.0000   0.0000   71.126   11.678  ?   ?  0.000000 11.67766 
1 1 1    0  -28   39 o   20.802   9.7159  -6.4679   11.450  -6.4679   11.450   0.0000   0.0000   20.802   9.7159  ?   ?  0.000000 9.715879 
1 1 1    0  -27    1 o  444.774   11.230  2283.46  114.412  2202.26  162.910  2362.48  160.719  435.085   16.362  450.967   15.570 -15.88190 22.58634 
1 1 1    0  -27    2 o   89.698   6.1807   92.838   12.631  105.040   18.118   81.297   17.620   95.194   8.3880   83.515   9.3643 11.67840 12.57172 
1 1 1    0  -27    3 o  189.042   6.7358  411.100   29.144  411.384   41.879  410.834   40.584  188.743   9.7116  188.659   9.4136 0.8427429E-01 13.52515 
1 1 1    0  -27    4 f   70.672   6.6917   57.893   10.712   54.232   15.199   61.506   15.100   67.882   10.072   72.505   9.2987 -4.623390 13.70807 
1 1 1    0  -27    5 o   73.825   6.0781   63.016   10.196   71.229   15.806   57.163   13.343   78.154   8.9851   69.978   8.4909 8.176254 12.36235 
1 1 1    0  -27    6 o  335.450   13.041  1303.76  100.097  1303.76  100.097   0.0000   0.0000  335.450   13.041  ?   ?  0.000000 13.04137 
1 1 1    0  -27    7 o   47.557   11.466   27.158   12.353   27.158   12.353   0.0000   0.0000   47.557   11.466  ?   ?  0.000000 11.46583 
1 1 1    0  -27    8 o   69.278   6.1186   55.560   9.6175   71.752   14.526   42.923   12.833   78.545   8.1877   60.298   9.6058 18.24680 12.62175 
1 1 1    0  -27    9 o  159.718   6.3389  293.573   23.163  297.116   33.479  290.320   32.082  160.335   9.1464  158.526   8.8633 1.809967 12.73632 
1 1 1    0  -27   10 o  128.172   6.0580  189.161   17.750  186.497   25.808  191.552   24.451  126.925   8.9266  128.723   8.3305 -1.797707 12.20994 
1 1 1    0  -27   13 o  178.716   6.5871  367.796   26.941  392.729   38.731  344.424   37.500  184.287   9.1970  172.496   9.5199 11.79083 13.23682 
1 1 1    0  -27   14 o   62.140   8.6577   45.372   11.999   0.0000   0.0000   45.372   11.999  ?   ?    62.140   8.6577 0.000000 8.657704 
1 1 1    0  -27   15 o   22.411   8.2326   4.5953   5.5482   13.780   9.2414  -0.5806   6.9377   34.520   10.633   19.750   8.4931 14.76995 13.60855 
1 1 1    0  -27   16 o  201.889   6.9029  469.842   31.901  541.198   45.791  402.551   44.467  216.220   9.2595  186.154   10.462 30.06694 13.97128 
1 1 1    0  -27   17 o  168.762   6.4799  328.341   25.023  331.966   35.745  324.859   35.040  169.190   9.2512  167.382   9.1668 1.808456 13.02365 
1 1 1    0  -27   18 o  191.372   9.7906  425.299   42.810  425.299   42.810   0.0000   0.0000  191.372   9.7906  ?   ?  0.000000 9.790607 
1 1 1    0  -27   19 o   41.588   11.536   20.739   11.384   20.739   11.384   0.0000   0.0000   41.588   11.536  ?   ?  0.000000 11.53638 
1 1 1    0  -27   20 o   93.867   5.9234  101.842   12.681   97.813   18.419  105.473   17.485   91.501   8.8932   95.197   8.0888 -3.695992 12.02151 
1 1 1    0  -27   21 o   61.257   9.1606   44.421   12.470   0.0000   0.0000   44.421   12.470  ?   ?    61.257   9.1606 0.000000 9.160618 
1 1 1    0  -27   22 o   93.365   6.3702  100.960   13.553   91.492   18.587  111.708   19.803   88.319   9.3208   97.766   8.9345 -9.446999 12.91138 
1 1 1    0  -27   23 o   84.804   10.389   85.010   19.776   0.0000   0.0000   85.010   19.776  ?   ?    84.804   10.389 0.000000 10.38945 
1 1 1    0  -27   24 o   86.599   6.4551   87.050   12.723   88.822   17.366   84.997   18.693   87.015   8.8275   84.878   9.7860 2.137398 13.17921 
1 1 1    0  -27   25 o  115.715   6.5355  155.214   17.266  146.672   23.737  164.811   25.162  111.820   9.3453  118.579   9.3314 -6.759506 13.20642 
1 1 1    0  -27   26 o  124.205   6.7068  179.006   19.026  177.848   27.101  180.131   26.716  122.995   9.6898  123.851   9.4818 -0.8566742 13.55717 
1 1 1    0  -27   27 o   40.125   10.658   19.639   9.9687   14.646   14.603   23.996   13.642   37.431   13.412   44.317   12.747 -6.886616 18.50290 
1 1 1    0  -27   28 o  106.822   6.5834  132.895   16.043  129.085   22.443  136.877   22.943  104.394   9.4812  107.550   9.3998 -3.156235 13.35103 
1 1 1    0  -27   29 o  160.656   9.5658  306.061   35.071  306.061   35.071   0.0000   0.0000  160.656   9.5658  ?   ?  0.000000 9.565804 
1 1 1    0  -27   30 o   46.418   13.170   27.244   14.660   27.244   14.660   0.0000   0.0000   46.418   13.170  ?   ?  0.000000 13.16980 
1 1 1    0  -27   31 o  122.427   6.6982  176.110   18.727  196.848   26.664  155.923   26.308  128.135   9.1373  113.335   10.236 14.80073 13.72104 
1 1 1    0  -27   32 o  161.545   6.7698  307.590   25.015  335.865   35.813  280.650   34.956  166.716   9.4086  151.758   10.105 14.95767 13.80735 
1 1 1    0  -27   33 o   78.201   10.259   76.119   17.949   0.0000   0.0000   76.119   17.949  ?   ?    78.201   10.259 0.000000 10.25946 
1 1 1    0  -27   34 o   35.762   12.303   15.854   12.203   0.0000   0.0000   15.854   12.203  ?   ?    35.762   12.303 0.000000 12.30284 
1 1 1    0  -27   35 o   66.355   7.1647   53.375   10.726   58.451   15.663   48.893   14.719   67.530   10.455   61.418   10.851 6.112053 15.06812 
1 1 1    0  -27   36 o   46.963   8.8681   28.103   9.1976   26.878   12.944   29.353   13.072   44.126   12.325   46.194   12.174 -2.067799 17.32368 
1 1 1    0  -27   37 o   25.676   10.255   5.8823   9.1123   0.0000   0.0000   5.8823   9.1123  ?   ?    25.676   10.255 0.000000 10.25460 
1 1 1    0  -27   38 o   44.246   9.8238   26.157   9.7048   42.100   14.548   13.372   13.027   54.785   11.923   32.691   12.487 22.09365 17.26505 
1 1 1    0  -27   39 f   16.218   7.9592 -17.3034   10.148 -17.3034   10.148   0.0000   0.0000   16.218   7.9592  ?   ?  0.000000 7.959183 
1 1 1    0  -27   40 o   25.443   11.146   2.7855   12.412   2.7855   12.412   0.0000   0.0000   25.443   11.146  ?   ?  0.000000 11.14590 
1 1 1    0  -26    1 o  406.247   10.397  1901.52   96.751  1953.50  137.897  1851.11  135.780  410.723   14.669  399.751   14.842 10.97101 20.86811 
1 1 1    0  -26    2 o  267.150   7.9020  820.914   48.341  789.981   69.309  850.215   67.457  261.535   11.589  271.463   10.862 -9.928101 15.88318 
1 1 1    0  -26    3 o  496.064   12.281  2838.73  139.661  2632.61  198.479  3040.89  196.557  475.555   18.240  511.746   16.777 -36.19156 24.78246 
1 1 1    0  -26    4 o  213.224   6.9917  522.785   34.130  564.242   49.303  484.641   47.292  221.203   9.7466  204.927   10.098 16.27574 14.03437 
1 1 1    0  -26    5 o  131.439   6.0635  198.768   18.221  218.702   26.855  181.763   24.804  137.645   8.5530  125.420   8.6804 12.22495 12.18624 
1 1 1    0  -26    6 o  221.470   7.1381  564.101   36.194  581.931   52.135  547.514   50.286  224.566   10.153  217.818   10.098 6.747574 14.32000 
1 1 1    0  -26    7 o  240.589   10.692  668.358   58.824  668.358   58.824   0.0000   0.0000  240.589   10.692  ?   ?  0.000000 10.69225 
1 1 1    0  -26    8 o  113.814   8.7537  149.911   22.664  149.911   22.664   0.0000   0.0000  113.814   8.7537  ?   ?  0.000000 8.753674 
1 1 1    0  -26    9 o   65.605   6.2257   49.875   9.2511   56.595   14.046   44.728   12.294   69.547   9.0226   61.706   8.9521 7.840145 12.71018 
1 1 1    0  -26   10 o  396.232   14.667  1823.24  132.992  1823.24  132.992   0.0000   0.0000  396.232   14.667  ?   ?  0.000000 14.66655 
1 1 1    0  -26   11 f   74.575   6.0740   64.304   10.294   70.605   15.404   59.219   13.838   77.823   8.7877   71.207   8.6548 6.615425 12.33409 
1 1 1    0  -26   12 o  169.381   9.0290  331.416   34.933   0.0000   0.0000  331.416   34.933  ?   ?   169.381   9.0290 0.000000 9.029013 
1 1 1    0  -26   13 o  241.306   10.522  673.487   58.063   0.0000   0.0000  673.487   58.063  ?   ?   241.306   10.522 0.000000 10.52153 
1 1 1    0  -26   14 o   78.782   5.9590   71.721   10.682   63.059   15.470   79.614   14.768   73.358   9.4162   82.794   7.8757 -9.436745 12.27562 
1 1 1    0  -26   15 o   49.468   6.8349   28.675   7.5440   35.727   12.004   24.071   9.6988   54.803   9.9198   44.815   9.7208 9.987656 13.88866 
1 1 1    0  -26   16 o   92.736   6.0664   99.289   12.826  122.326   18.930   79.741   17.438  102.716   8.1050   82.593   9.3758 20.12302 12.39340 
1 1 1    0  -26   17 f   54.289   6.8234   34.450   8.3049   35.269   12.667   33.834   10.999   54.296   10.557   53.364   9.3301 0.9315948 14.08924 
1 1 1    0  -26   18 o  242.183   7.5130  676.595   41.661  668.611   59.229  684.414   58.611  239.938   10.796  242.832   10.554 -2.894241 15.09743 
1 1 1    0  -26   19 f   52.453   10.836   33.074   12.599   33.074   12.599   0.0000   0.0000   52.453   10.836  ?   ?  0.000000 10.83612 
1 1 1    0  -26   20 o  277.416   11.641  897.257   73.867  897.257   73.867   0.0000   0.0000  277.416   11.641  ?   ?  0.000000 11.64084 
1 1 1    0  -26   21 o   26.793   8.7201   8.0165   6.1406   7.3236   9.9969   8.4364   7.7816   29.186   10.987   28.375   9.8218 0.8110981 14.73701 
1 1 1    0  -26   22 o   73.696   6.2147   63.005   10.402   61.320   15.738   64.313   13.861   72.059   9.7791   74.121   8.2995 -2.062035 12.82626 
1 1 1    0  -26   23 o  148.441   6.5999  254.600   22.403  220.255   31.123  291.530   32.273  137.325   9.9539  158.355   8.9263 -21.03015 13.37004 
1 1 1    0  -26   24 o   66.056   11.874   52.551   17.320   0.0000   0.0000   52.551   17.320  ?   ?    66.056   11.874 0.000000 11.87430 
1 1 1    0  -26   25 o   66.286   10.770   52.586   15.804   0.0000   0.0000   52.586   15.804  ?   ?    66.286   10.770 0.000000 10.76993 
1 1 1    0  -26   26 o  107.518   6.4445  134.007   15.812  120.670   22.084  148.034   22.648  101.294   9.6259  112.485   8.8543 -11.19154 13.07887 
1 1 1    0  -26   27 o   57.373   9.0199   39.243   11.472   44.560   16.424   34.177   16.031   60.397   12.281   52.650   13.285 7.747208 18.09184 
1 1 1    0  -26   28 o  174.796   6.9049  354.819   27.614  337.112   39.097  372.445   39.008  169.111   10.131  178.030   9.5934 -8.919601 13.95262 
1 1 1    0  -26   29 o  104.677   6.6112  127.646   15.784  125.593   23.129  129.435   21.593  102.801   9.9381  104.675   9.0885 -1.873337 13.46730 
1 1 1    0  -26   30 o  114.448   9.6137  155.874   24.990  155.874   24.990   0.0000   0.0000  114.448   9.6137  ?   ?  0.000000 9.613676 
1 1 1    0  -26   31 o   31.806   12.341   8.6650   12.866   8.6650   12.866   0.0000   0.0000   31.806   12.341  ?   ?  0.000000 12.34125 
1 1 1    0  -26   32 o   31.282   10.430   11.391   8.7656 -14.4041   12.873   33.693   11.969   20.911   9.9287   52.018   10.401 -31.10719 14.37921 
1 1 1    0  -26   33 o   17.661   7.8251  -1.7414   6.2825 -19.1059   11.020   6.6206   7.6471   17.353   8.4688   25.952   9.6415 -8.598515 12.83274 
1 1 1    0  -26   35 f   20.973   9.5171  -4.2983   9.9215   0.0000   0.0000  -4.2983   9.9215  ?   ?    20.973   9.5171 0.000000 9.517076 
1 1 1    0  -26   36 o   69.388   10.776   62.201   16.586   0.0000   0.0000   62.201   16.586  ?   ?    69.388   10.776 0.000000 10.77645 
1 1 1    0  -26   37 o   66.623   7.4326   54.505   11.159   52.063   15.619   57.051   15.948   62.522   11.314   65.778   10.962 -3.255894 15.75293 
1 1 1    0  -26   38 o   29.327   10.255   10.680   8.4942   25.149   12.738  -0.9087   11.399   42.150   12.374   23.598   10.493 18.55269 16.22394 
1 1 1    0  -26   39 o   71.866   11.557   70.903   18.395   70.903   18.395   0.0000   0.0000   71.866   11.557  ?   ?  0.000000 11.55716 
1 1 1    0  -26   40 o   42.674   13.484   27.918   14.761   27.918   14.761   0.0000   0.0000   42.674   13.484  ?   ?  0.000000 13.48376 
1 1 1    0  -26   41 o   24.073   10.246   3.7272   9.9080   3.7272   9.9080   0.0000   0.0000   24.073   10.246  ?   ?  0.000000 10.24562 
1 1 1    0  -25    1 o  237.800   10.343  651.758   56.251   0.0000   0.0000  651.758   56.251  ?   ?   237.800   10.343 0.000000 10.34323 
1 1 1    0  -25    2 o  300.356   11.872  1040.63   81.583   0.0000   0.0000  1040.63   81.583  ?   ?   300.356   11.872 0.000000 11.87196 
1 1 1    0  -25    3 o  116.191   5.9358  155.335   15.758  171.836   23.436  141.720   21.289  122.001   8.4315  110.738   8.4500 11.26329 11.93698 
1 1 1    0  -25    4 o  475.418   11.736  2603.28  127.912  2745.64  181.901  2464.02  179.904  486.884   16.320  460.988   17.053 25.89520 23.60411 
1 1 1    0  -25    5 f  187.527   6.6496  404.235   28.541  435.526   41.355  375.776   39.439  194.402   9.3066  180.514   9.5647 13.88841 13.34523 
1 1 1    0  -25    6 o  152.498   6.2217  267.391   21.705  291.600   31.491  245.483   29.957  159.042   8.6702  145.848   9.0039 13.19348 12.49965 
1 1 1    0  -25    7 f  294.202   8.3147  995.577   56.022  1016.39   79.996  975.545   78.479  296.746   11.783  290.710   11.800 6.036194 16.67588 
1 1 1    0  -25    8 o  252.269   10.940  734.392   63.116  734.392   63.116   0.0000   0.0000  252.269   10.940  ?   ?  0.000000 10.93973 
1 1 1    0  -25    9 o  307.694   12.269  1093.96   86.370  1093.96   86.370   0.0000   0.0000  307.694   12.269  ?   ?  0.000000 12.26923 
1 1 1    0  -25   10 o  226.234   10.371  590.774   53.644  590.774   53.644   0.0000   0.0000  226.234   10.371  ?   ?  0.000000 10.37095 
1 1 1    0  -25   11 o  321.450   8.8183  1189.78   64.921  1237.42   92.426  1143.39   91.211  327.121   12.347  314.351   12.683 12.76932 17.70065 
1 1 1    0  -25   12 o  112.610   8.1781  146.623   20.968   0.0000   0.0000  146.623   20.968  ?   ?   112.610   8.1781 0.000000 8.178061 
1 1 1    0  -25   13 o  324.908   12.588  1222.60   93.585   0.0000   0.0000  1222.60   93.585  ?   ?   324.908   12.588 0.000000 12.58834 
1 1 1    0  -25   14 o  139.746   8.6064  225.687   27.438   0.0000   0.0000  225.687   27.438  ?   ?   139.746   8.6064 0.000000 8.606398 
1 1 1    0  -25   15 o  152.558   6.3113  267.913   22.025  303.202   31.760  235.218   30.570  162.032   8.5808  142.539   9.4079 19.49239 12.73337 
1 1 1    0  -25   16 o  142.992   6.1874  235.427   20.234  210.488   28.904  259.395   28.336  134.774   9.4144  149.851   8.2808 -15.07660 12.53800 
1 1 1    0  -25   17 o  223.012   7.2166  572.920   36.846  619.450   52.613  528.136   51.616  231.393   9.9417  213.490   10.579 17.90242 14.51764 
1 1 1    0  -25   18 o  298.688   8.4609  1029.58   57.875  1096.33   82.273  964.186   81.430  307.285   11.701  287.926   12.366 19.35861 17.02400 
1 1 1    0  -25   19 o  107.309   5.9791  132.832   14.650  133.368   21.006  132.325   20.442  107.161   8.6237  106.772   8.4199 0.3899460 12.05252 
1 1 1    0  -25   20 o  272.548   8.0189  857.725   50.048  988.106   71.261  730.820   70.304  291.737   10.673  250.306   12.290 41.43102 16.27742 
1 1 1    0  -25   21 o  183.540   9.5569  391.035   40.073  391.035   40.073   0.0000   0.0000  183.540   9.5569  ?   ?  0.000000 9.556883 
1 1 1    0  -25   22 o   93.012   6.1042  100.024   12.944  123.482   19.200   80.482   17.524  103.064   8.1939   82.847   9.3927 20.21696 12.46445 
1 1 1    0  -25   23 o  146.926   6.3409  249.174   21.307  260.203   30.588  238.778   29.697  149.638   8.9579  143.294   9.0872 6.344147 12.76017 
1 1 1    0  -25   24 o  113.058   6.5325  147.853   16.859  137.220   23.125  159.915   24.630  108.366   9.4017  117.077   9.2519 -8.711632 13.19048 
1 1 1    0  -25   25 o   94.725   10.073  105.538   21.538   0.0000   0.0000  105.538   21.538  ?   ?    94.725   10.073 0.000000 10.07270 
1 1 1    0  -25   26 o   41.474   13.469   19.785   14.654   0.0000   0.0000   19.785   14.654  ?   ?    41.474   13.469 0.000000 13.46873 
1 1 1    0  -25   27 o   69.610   7.3901   56.714   11.613   63.537   15.358   47.606   17.746   73.296   9.3532   62.433   12.828 10.86334 15.87585 
1 1 1    0  -25   28 o  128.191   6.7071  190.611   19.642  173.582   27.799  207.588   27.756  121.402   10.079  133.132   9.1500 -11.72957 13.61318 
1 1 1    0  -25   29 o  137.458   6.6866  219.437   21.007  216.527   29.871  222.285   29.549  135.581   9.6742  137.471   9.4336 -1.889297 13.51231 
1 1 1    0  -25   30 o   95.008   6.9533  105.441   15.039  114.583   21.510   96.698   21.036   98.229   9.6779   89.918   10.396 8.310905 14.20358 
1 1 1    0  -25   31 o  112.272   6.5271  147.110   16.727  139.651   24.303  153.824   23.058  108.127   9.9147  113.958   8.8966 -5.830910 13.32104 
1 1 1    0  -25   32 o  111.885   9.6541  150.182   24.520  150.182   24.520   0.0000   0.0000  111.885   9.6541  ?   ?  0.000000 9.654120 
1 1 1    0  -25   33 o   36.027   11.899   15.584   11.416   15.584   11.416   0.0000   0.0000   36.027   11.899  ?   ?  0.000000 11.89884 
1 1 1    0  -25   34 o   96.739   6.4239  110.412   14.166  121.457   20.147   99.612   19.922  100.232   8.8590   90.187   9.7927 10.04476 13.20524 
1 1 1    0  -25   35 o   44.349   12.255   25.812   12.874   0.0000   0.0000   25.812   12.874  ?   ?    44.349   12.255 0.000000 12.25537 
1 1 1    0  -25   36 o   25.208   10.623   2.5883   10.475   0.0000   0.0000   2.5883   10.475  ?   ?    25.208   10.623 0.000000 10.62271 
1 1 1    0  -25   37 o   59.069   8.1611   43.236   10.756   44.427   15.836   42.217   14.656   57.259   12.422   56.232   11.748 1.027561 17.09766 
1 1 1    0  -25   38 o  106.797   6.6018  137.681   16.084  119.945   22.494  156.234   23.007   96.213   10.362  111.341   9.0928 -15.12823 13.78562 
1 1 1    0  -25   39 o   24.471   9.9437   4.7391   8.7306   6.1907   12.162   3.1956   12.541   27.929   11.583   26.547   11.418 1.381977 16.26446 
1 1 1    0  -25   40 o   57.774   8.8261   43.072   11.319   23.461   15.709   64.248   16.324   39.752   13.943   69.140   10.640 -29.38744 17.53891 
1 1 1    0  -25   41 f   33.546   12.425   15.622   12.682   15.622   12.682   0.0000   0.0000   33.546   12.425  ?   ?  0.000000 12.42517 
1 1 1    0  -25   42 o   26.062   11.467   3.2759   13.270   3.2759   13.270   0.0000   0.0000   26.062   11.467  ?   ?  0.000000 11.46746 
1 1 1    0  -24    1 o   98.132   6.2704  110.947   14.032  102.404   19.701  119.743   19.991   93.959   9.2669  101.742   8.6531 -7.782776 12.67885 
1 1 1    0  -24    2 o  191.618   9.2805  422.822   40.646   0.0000   0.0000  422.822   40.646  ?   ?   191.618   9.2805 0.000000 9.280521 
1 1 1    0  -24    3 o  373.857   13.753  1612.44  117.665   0.0000   0.0000  1612.44  117.665  ?   ?   373.857   13.753 0.000000 13.75256 
1 1 1    0  -24    4 o  280.628   8.0429  905.030   51.689  995.866   74.081  818.858   72.154  294.060   11.009  266.505   11.840 27.55582 16.16706 
1 1 1    0  -24    5 o  403.681   10.298  1874.74   95.219  2055.01  135.538  1699.06  133.798  422.007   14.030  383.438   15.252 38.56885 20.72316 
1 1 1    0  -24    6 o  150.385   6.1740  259.956   21.239  245.759   30.606  273.144   29.499  145.956   9.1938  153.981   8.3885 -8.025269 12.44557 
1 1 1    0  -24    7 o  482.192   11.899  2676.89  131.527  2739.56  186.772  2615.22  185.251  486.466   16.773  475.212   17.032 11.25430 23.90480 
1 1 1    0  -24    8 o  565.447   19.512  3715.20  252.549  3715.20  252.549   0.0000   0.0000  565.447   19.512  ?   ?  0.000000 19.51220 
1 1 1    0  -24    9 o  475.679   16.857  2622.70  183.525  2622.70  183.525   0.0000   0.0000  475.679   16.857  ?   ?  0.000000 16.85657 
1 1 1    0  -24   10 o  296.029   11.942  1011.50   80.876  1011.50   80.876   0.0000   0.0000  296.029   11.942  ?   ?  0.000000 11.94199 
1 1 1    0  -24   11 o  171.249   9.0436  338.195   35.377   0.0000   0.0000  338.195   35.377  ?   ?   171.249   9.0436 0.000000 9.043580 
1 1 1    0  -24   12 o  326.596   8.9022  1227.78   66.589  1330.63   94.749  1127.40   93.603  339.394   12.198  312.175   13.109 27.21930 17.90595 
1 1 1    0  -24   13 o  351.464   9.3666  1422.81   75.401  1537.26  107.217  1310.82  106.058  364.565   12.849  336.378   13.783 28.18640 18.84312 
1 1 1    0  -24   14 o  136.445   6.0987  214.232   19.028  215.617   27.254  212.915   26.578  136.606   8.7489  135.764   8.5836 0.8417664 12.25645 
1 1 1    0  -24   15 o  114.109   8.3617  150.630   21.721   0.0000   0.0000  150.630   21.721  ?   ?   114.109   8.3617 0.000000 8.361673 
1 1 1    0  -24   16 o  104.883   5.9696  126.770   14.294  141.759   21.031  113.902   19.486  110.663   8.3518   99.085   8.6659 11.57785 12.03535 
1 1 1    0  -24   17 o  117.251   5.9827  158.362   16.028  174.614   22.999  143.016   22.349  122.882   8.2116  111.067   8.8505 11.81425 12.07319 
1 1 1    0  -24   18 o  277.605   8.0892  888.226   51.424  923.073   73.117  854.116   72.340  282.263   11.323  271.411   11.654 10.85135 16.24838 
1 1 1    0  -24   19 o  242.355   7.5063  676.922   41.654  679.426   59.156  674.460   58.662  242.132   10.684  241.257   10.633 0.8756866 15.07291 
1 1 1    0  -24   20 o  305.942   8.5936  1080.75   60.212  1178.41   85.574  984.991   84.736  318.482   11.741  290.786   12.742 27.69623 17.32683 
1 1 1    0  -24   21 o  287.899   8.2833  957.209   54.612  992.701   77.456  922.122   77.012  292.156   11.588  281.427   11.964 10.72842 16.65602 
1 1 1    0  -24   22 o  347.172   13.411  1410.18  106.533  1410.18  106.533   0.0000   0.0000  347.172   13.411  ?   ?  0.000000 13.41094 
1 1 1    0  -24   23 o  242.299   7.5444  678.050   41.855  754.781   59.581  603.290   58.810  254.865   10.218  227.456   11.314 27.40892 15.24546 
1 1 1    0  -24   24 o  115.052   6.1523  152.881   16.168  169.788   23.386  137.402   22.376  120.867   8.4942  108.556   9.0746 12.31124 12.42981 
1 1 1    0  -24   25 o   66.638   7.5527   51.933   11.335   44.412   14.962   62.063   17.364   60.828   11.140   72.256   10.815 -11.42831 15.52618 
1 1 1    0  -24   26 o  162.696   9.6842  308.692   35.956   0.0000   0.0000  308.692   35.956  ?   ?   162.696   9.6842 0.000000 9.684245 
1 1 1    0  -24   27 o  207.438   10.331  503.150   48.974   0.0000   0.0000  503.150   48.974  ?   ?   207.438   10.331 0.000000 10.33110 
1 1 1    0  -24   28 o   55.441   8.3704   36.455   10.307   37.422   13.383   35.044   16.161   55.625   10.885   53.405   13.261 2.219463 17.15615 
1 1 1    0  -24   29 o   74.456   7.3859   64.874   12.441   74.237   18.279   56.793   16.980   78.975   10.345   68.690   11.167 10.28509 15.22190 
1 1 1    0  -24   30 o   36.671   11.010   16.074   9.9938   23.165   14.165   9.0468   14.102   43.709   13.104   33.382   12.929 10.32688 18.40854 
1 1 1    0  -24   31 o  196.108   7.1270  448.013   31.987  445.185   45.274  450.831   45.200  193.853   10.224  195.134   10.139 -1.280426 14.39884 
1 1 1    0  -24   32 o   59.971   12.198   44.800   16.199   44.800   16.199   0.0000   0.0000   59.971   12.198  ?   ?  0.000000 12.19819 
1 1 1    0  -24   33 o   34.557   12.647   12.567   13.074   12.567   13.074   0.0000   0.0000   34.557   12.647  ?   ?  0.000000 12.64690 
1 1 1    0  -24   34 o   93.943   9.2501  106.592   19.663   0.0000   0.0000  106.592   19.663  ?   ?    93.943   9.2501 0.000000 9.250115 
1 1 1    0  -24   35 o   27.374   10.133   7.5904   8.4320   7.7184   13.002   7.4975   11.077   30.788   12.265   29.256   11.423 1.531673 16.76043 
1 1 1    0  -24   36 o   58.388   10.604   43.328   13.672   0.0000   0.0000   43.328   13.672  ?   ?    58.388   10.604 0.000000 10.60440 
1 1 1    0  -24   37 o   42.579   12.316   24.258   12.702   0.0000   0.0000   24.258   12.702  ?   ?    42.579   12.316 0.000000 12.31626 
1 1 1    0  -24   38 o   65.470   7.6637   52.637   11.285   68.052   15.099   33.129   16.986   73.559   9.1511   48.032   14.338 25.52740 17.00907 
1 1 1    0  -24   39 o   54.781   8.9566   38.329   10.860   42.261   15.167   34.192   15.556   55.224   12.296   48.682   13.479 6.542889 18.24505 
1 1 1    0  -24   40 o   58.680   8.4719   43.772   11.067   36.911   17.168   48.651   14.476   49.404   14.327   60.094   10.909 -10.69073 18.00760 
1 1 1    0  -24   41 o   37.561   11.181   19.761   10.341   27.638   15.284   13.112   14.043   42.632   13.748   32.612   12.823 10.02008 18.80012 
1 1 1    0  -24   42 o   20.318   9.6942 -11.0801   12.577 -11.0801   12.577   0.0000   0.0000   20.318   9.6942  ?   ?  0.000000 9.694180 
1 1 1    0  -24   43 o   38.715   12.721   23.525   13.054   23.525   13.054   0.0000   0.0000   38.715   12.721  ?   ?  0.000000 12.72107 
1 1 1    0  -23    1 o  356.159   9.4340  1457.64   76.959  1400.99  109.800  1512.35  107.897  348.666   13.764  362.380   13.009 -13.71472 18.93910 
1 1 1    0  -23    2 o  267.878   7.8399  824.252   48.093  831.310   69.009  817.586   67.059  268.728   11.227  266.520   10.999 2.208191 15.71698 
1 1 1    0  -23    3 o  294.706   11.644  999.849   78.513   0.0000   0.0000  999.849   78.513  ?   ?   294.706   11.644 0.000000 11.64423 
1 1 1    0  -23    4 o  190.530   9.2766  417.840   40.397   0.0000   0.0000  417.840   40.397  ?   ?   190.530   9.2766 0.000000 9.276632 
1 1 1    0  -23    5 f  185.520   6.6152  395.383   28.089  368.870   40.458  420.054   39.028  178.927   9.9022  191.059   8.9353 -12.13141 13.33766 
1 1 1    0  -23    6 o  476.694   11.756  2612.93  128.469  2734.41  182.465  2493.50  180.909  486.655   16.379  464.564   17.016 22.09158 23.61771 
1 1 1    0  -23    7 o  575.541   19.751  3837.31  260.212  3837.31  260.212   0.0000   0.0000  575.541   19.751  ?   ?  0.000000 19.75127 
1 1 1    0  -23    8 o  423.175   10.727  2060.08  103.983  2099.07  147.728  2021.80  146.391  426.403   15.137  418.440   15.287 7.962158 21.51286 
1 1 1    0  -23    9 o  156.024   6.2930  279.792   22.462  278.149   32.420  281.309   31.151  155.329   9.1450  156.251   8.7315 -0.9222565 12.64395 
1 1 1    0  -23   10 o  533.680   18.437  3302.08  225.231   0.0000   0.0000  3302.08  225.231  ?   ?   533.680   18.437 0.000000 18.43742 
1 1 1    0  -23   11 o  200.380   9.8449  462.810   45.085  462.810   45.085   0.0000   0.0000  200.380   9.8449  ?   ?  0.000000 9.844852 
1 1 1    0  -23   12 o  351.342   13.374  1426.09  107.520  1426.09  107.520   0.0000   0.0000  351.342   13.374  ?   ?  0.000000 13.37370 
1 1 1    0  -23   13 o  243.906   7.4983  684.058   41.876  698.995   59.712  669.602   58.744  246.170   10.606  240.921   10.663 5.249100 15.03924 
1 1 1    0  -23   14 o  279.785   8.0855  900.569   51.805  959.699   73.810  843.157   72.729  288.355   11.187  270.150   11.772 18.20526 16.23967 
1 1 1    0  -23   15 o  312.489   8.6600  1124.16   61.977  1165.86   88.053  1083.22   87.250  317.582   12.117  306.026   12.463 11.55518 17.38221 
1 1 1    0  -23   16 o  189.766   9.4269  415.714   40.881   0.0000   0.0000  415.714   40.881  ?   ?   189.766   9.4269 0.000000 9.426919 
1 1 1    0  -23   17 o  127.609   8.4247  188.225   24.507   0.0000   0.0000  188.225   24.507  ?   ?   127.609   8.4247 0.000000 8.424664 
1 1 1    0  -23   18 o  240.192   7.4735  664.250   41.101  662.331   58.499  666.122   57.758  239.285   10.691  240.005   10.523 -0.7192383 15.00155 
1 1 1    0  -23   19 o  120.273   6.0243  166.637   16.557  178.594   23.650  155.144   23.188  124.248   8.3518  115.701   8.8084 8.546761 12.13837 
1 1 1    0  -23   20 o  269.725   7.9573  838.679   49.148  966.431   69.955  714.150   69.067  288.938   10.579  247.905   12.190 41.03305 16.14068 
1 1 1    0  -23   21 o  352.850   9.4635  1439.14   76.480  1519.43  108.447  1359.70  107.873  361.182   13.119  341.349   13.814 19.83365 19.05099 
1 1 1    0  -23   22 o   47.830   7.0135   26.898   7.4618   33.781   10.893   20.811   10.243   53.324   9.2456   41.602   10.685 11.72222 14.12947 
1 1 1    0  -23   23 o  118.430   8.6633  162.882   23.358  162.882   23.358   0.0000   0.0000  118.430   8.6633  ?   ?  0.000000 8.663298 
1 1 1    0  -23   24 o  186.836   9.6970  405.510   41.391  405.510   41.391   0.0000   0.0000  186.836   9.6970  ?   ?  0.000000 9.696966 
1 1 1    0  -23   25 o   90.476   6.0884   94.685   12.555  103.285   18.530   87.388   17.069   94.093   8.6887   86.477   8.7296 7.615845 12.31660 
1 1 1    0  -23   26 o  112.027   6.3495  145.088   16.240  147.400   22.640  142.639   23.308  112.471   8.8521  110.538   9.2836 1.932854 12.82751 
1 1 1    0  -23   27 o  104.781   9.2570  128.399   22.007   0.0000   0.0000  128.399   22.007  ?   ?   104.781   9.2570 0.000000 9.257014 
1 1 1    0  -23   28 o   30.539   12.362   4.9630   13.434   0.0000   0.0000   4.9630   13.434  ?   ?    30.539   12.362 0.000000 12.36201 
1 1 1    0  -23   29 o   74.911   7.2471   65.536   12.290   47.576   16.375   88.702   18.598   62.658   11.834   86.753   9.5071 -24.09431 15.17956 
1 1 1    0  -23   30 o  241.781   7.6626  679.164   42.418  621.382   59.848  737.488   60.128  229.384   11.417  250.505   10.494 -21.12155 15.50698 
1 1 1    0  -23   31 o   26.371   10.840   2.9830   10.523   2.9830   10.523   0.0000   0.0000   26.371   10.840  ?   ?  0.000000 10.83968 
1 1 1    0  -23   32 o   30.092   10.616   9.5687   9.1164   9.4822   13.320   9.6449   12.504   32.940   12.616   32.478   12.274 0.4617233 17.60127 
1 1 1    0  -23   33 o  132.533   6.6412  205.194   20.113  216.846   28.552  193.715   28.339  135.065   9.2776  127.373   9.7800 7.692535 13.48045 
1 1 1    0  -23   34 o  134.631   9.5381  217.486   29.247  217.486   29.247   0.0000   0.0000  134.631   9.5381  ?   ?  0.000000 9.538051 
1 1 1    0  -23   35 o   29.004   10.063   9.4230   8.1712   12.784   11.300   5.7391   11.831   33.558   11.821   28.818   11.624 4.739470 16.57831 
1 1 1    0  -23   36 o   25.823   9.5856   6.6437   7.5557   7.3187   12.692   6.2732   9.4036   30.263   12.097   27.016   10.532 3.246553 16.03908 
1 1 1    0  -23   37 o   27.476   11.633   2.9864   12.661   0.0000   0.0000   2.9864   12.661  ?   ?    27.476   11.633 0.000000 11.63342 
1 1 1    0  -23   38 o   71.820   11.610   67.457   18.463   0.0000   0.0000   67.457   18.463  ?   ?    71.820   11.610 0.000000 11.60962 
1 1 1    0  -23   39 o   91.701   7.0807  102.053   14.770  100.861   20.672  103.297   21.110   88.438   10.395   89.410   10.499 -0.9725418 14.77431 
1 1 1    0  -23   40 o   68.937   7.8025   59.072   12.114   43.830   16.698   76.008   17.602   55.263   13.335   76.197   10.344 -20.93330 16.87612 
1 1 1    0  -23   41 o   51.484   9.8421   35.043   11.193   43.334   16.335   27.705   15.367   54.629   13.193   43.158   13.772 11.47105 19.07214 
1 1 1    0  -23   42 o   76.378   7.8461   73.750   13.543   89.260   19.531   59.387   18.795   80.931   10.796   63.170   13.395 17.76085 17.20376 
1 1 1    0  -23   43 o   20.039   9.5592 -10.6789   12.216 -10.6789   12.216   0.0000   0.0000   20.039   9.5592  ?   ?  0.000000 9.559176 
1 1 1    0  -23   44 o   26.408   11.617   3.7876   13.613   3.7876   13.613   0.0000   0.0000   26.408   11.617  ?   ?  0.000000 11.61718 
1 1 1    0  -22    1 o  848.170   19.700  8294.84  383.038  8016.77  542.710  8570.84  540.692  830.670   28.542  859.345   27.482 -28.67493 39.62183 
1 1 1    0  -22    2 o  246.716   7.4644  698.924   42.169  711.078   60.415  687.378   58.885  248.631   10.624  244.452   10.533 4.178513 14.96018 
1 1 1    0  -22    3 o  454.536   11.340  2372.85  118.162  2294.47  167.964  2449.65  166.262  446.176   16.450  461.141   15.751 -14.96542 22.77439 
1 1 1    0  -22    4 o  553.661   18.905  3537.63  239.599   0.0000   0.0000  3537.63  239.599  ?   ?   553.661   18.905 0.000000 18.90516 
1 1 1    0  -22    5 o  281.860   11.346  914.014   73.163   0.0000   0.0000  914.014   73.163  ?   ?   281.860   11.346 0.000000 11.34613 
1 1 1    0  -22    6 o  273.526   11.379  860.959   71.198  860.959   71.198   0.0000   0.0000  273.526   11.379  ?   ?  0.000000 11.37934 
1 1 1    0  -22    7 o  527.451   12.813  3198.47  154.931  3205.39  219.794  3191.63  218.425  526.902   18.224  525.784   18.149 1.118225 25.71939 
1 1 1    0  -22    8 o  330.434   8.9613  1254.43   67.820  1248.32   96.546  1260.39   95.289  329.228   12.817  330.846   12.587 -1.618195 17.96348 
1 1 1    0  -22    9 o  697.947   23.385  5655.73  373.627   0.0000   0.0000  5655.73  373.627  ?   ?   697.947   23.385 0.000000 23.38465 
1 1 1    0  -22   10 f  601.755   14.339  4170.88  197.806  4516.43  280.347  3828.32  279.136  624.567   19.604  574.470   21.232 50.09723 28.89890 
1 1 1    0  -22   11 o  477.872   11.839  2627.19  129.695  2519.72  183.869  2733.61  182.968  466.731   17.214  486.355   16.434 -19.62350 23.79938 
1 1 1    0  -22   12 o  389.099   14.374  1748.16  127.992  1748.16  127.992   0.0000   0.0000  389.099   14.374  ?   ?  0.000000 14.37374 
1 1 1    0  -22   13 o  154.593   9.0014  275.581   31.763  275.581   31.763   0.0000   0.0000  154.593   9.0014  ?   ?  0.000000 9.001424 
1 1 1    0  -22   14 o  296.211   8.3737  1009.07   56.804  1055.72   80.727  963.311   79.945  302.520   11.662  288.885   12.098 13.63474 16.80418 
1 1 1    0  -22   15 o  280.908   8.1178  907.644   52.221  955.933   74.258  860.397   73.453  287.829   11.276  272.963   11.766 14.86639 16.29662 
1 1 1    0  -22   16 o  119.196   6.0053  163.528   16.357  162.136   23.378  164.863   22.893  118.420   8.6718  119.447   8.4143 -1.027077 12.08307 
1 1 1    0  -22   17 o  199.305   9.6345  458.477   43.889   0.0000   0.0000  458.477   43.889  ?   ?   199.305   9.6345 0.000000 9.634451 
1 1 1    0  -22   18 o  340.065   13.043  1340.02  101.493   0.0000   0.0000  1340.02  101.493  ?   ?   340.065   13.043 0.000000 13.04304 
1 1 1    0  -22   19 o  144.294   6.2037  239.653   20.473  245.614   29.163  233.860   28.748  145.781   8.7669  142.225   8.8612 3.556503 12.46515 
1 1 1    0  -22   20 o   27.318   8.2006   8.6678   5.5450   9.7534   9.7219   8.1443   6.7507   31.081   10.963   27.400   9.1533 3.680471 14.28183 
1 1 1    0  -22   21 o  204.282   6.9565  480.618   32.530  504.667   46.347  457.269   45.669  208.872   9.7059  198.732   10.057 10.14006 13.97667 
1 1 1    0  -22   22 o  362.874   9.6560  1522.31   80.254  1564.57  113.739  1480.41  113.254  366.366   13.566  356.217   13.896 10.14938 19.41948 
1 1 1    0  -22   23 o  215.235   7.1071  534.101   35.019  545.777   49.666  522.557   49.385  216.962   10.013  212.246   10.179 4.715881 14.27848 
1 1 1    0  -22   25 o  179.628   9.4622  374.639   38.827  374.639   38.827   0.0000   0.0000  179.628   9.4622  ?   ?  0.000000 9.462221 
1 1 1    0  -22   26 o  256.672   7.7975  761.555   45.828  831.543   65.039  692.541   64.585  267.261   10.637  243.504   11.603 23.75755 15.74079 
1 1 1    0  -22   27 o  396.494   10.398  1829.44   94.434  1693.13  133.274  1966.88  133.827  378.041   15.411  408.402   14.316 -30.36060 21.03428 
1 1 1    0  -22   28 o  273.400   11.620  875.611   72.664   0.0000   0.0000  875.611   72.664  ?   ?   273.400   11.620 0.000000 11.62024 
1 1 1    0  -22   29 o  176.537   9.8697  364.206   39.784   0.0000   0.0000  364.206   39.784  ?   ?   176.537   9.8697 0.000000 9.869712 
1 1 1    0  -22   30 o   56.668   10.946   38.835   13.705   38.835   13.705   0.0000   0.0000   56.668   10.946  ?   ?  0.000000 10.94612 
1 1 1    0  -22   31 o   58.664   7.4051   40.536   9.7372   24.882   12.864   61.538   14.901   45.086   12.166   72.038   9.2350 -26.95221 15.27438 
1 1 1    0  -22   32 o  127.826   6.6414  189.966   19.395  205.557   27.440  174.401   27.417  132.177   9.1116  121.398   9.9384 10.77882 13.48308 
1 1 1    0  -22   33 o  167.680   9.7609  333.293   37.358   0.0000   0.0000  333.293   37.358  ?   ?   167.680   9.7609 0.000000 9.760892 
1 1 1    0  -22   34 o   45.365   9.8184   25.374   9.9140   25.462   14.246   25.291   13.806   45.008   13.050   44.858   12.798 0.1499329 18.27806 
1 1 1    0  -22   35 o   31.550   12.511   7.8554   13.469   7.8554   13.469   0.0000   0.0000   31.550   12.511  ?   ?  0.000000 12.51070 
1 1 1    0  -22   36 o   14.099   6.8622 -12.1566   7.1003  -6.3991   11.174 -16.0552   9.1951   21.745   9.9563   15.883   7.7482 5.861399 12.61595 
1 1 1    0  -22   37 o  109.009   6.6506  140.871   16.541  140.119   23.730  141.581   23.068  106.684   9.8126  107.503   9.4568 -0.8189240 13.62779 
1 1 1    0  -22   38 o   67.712   11.769   59.593   17.606   0.0000   0.0000   59.593   17.606  ?   ?    67.712   11.769 0.000000 11.76887 
1 1 1    0  -22   39 o   36.535   12.960   17.036   13.602   0.0000   0.0000   17.036   13.602  ?   ?    36.535   12.960 0.000000 12.95987 
1 1 1    0  -22   40 o   77.296   11.169   78.930   19.217   0.0000   0.0000   78.930   19.217  ?   ?    77.296   11.169 0.000000 11.16854 
1 1 1    0  -22   41 o   78.562   7.6081   76.380   13.531   43.605   19.397  107.446   18.884   53.324   15.155   91.905   9.0818 -38.58078 17.66815 
1 1 1    0  -22   42 o   20.255   9.0195  -1.2650   8.4528 -17.0695   12.613   11.622   11.389   18.998   9.2235   30.878   11.704 -11.88025 14.90147 
1 1 1    0  -22   43 o   15.708   7.5670 -10.1963   8.0826  -2.2909   12.336 -16.1424   10.699   23.289   10.585   17.054   8.3277 6.235073 13.46851 
1 1 1    0  -22   44 o   19.486   9.3733 -12.6192   12.297 -12.6192   12.297   0.0000   0.0000   19.486   9.3733  ?   ?  0.000000 9.373274 
1 1 1    0  -21    1 o  1136.49   37.200 15068.00  967.891 15068.00  967.891   0.0000   0.0000  1136.49   37.200  ?   ?  0.000000 37.20045 
1 1 1    0  -21    2 o  249.175   7.5193  712.804   42.903  679.213   61.396  744.859   59.976  242.997   11.050  254.548   10.299 -11.55110 15.10591 
1 1 1    0  -21    3 o  725.005   16.978  6046.27  282.172  5936.32  399.896  6155.29  398.214  716.636   24.377  729.882   23.831 -13.24664 34.09064 
1 1 1    0  -21    4 o  306.356   8.5007  1077.58   59.643  1076.94   85.109  1078.20   83.606  305.997   12.157  306.196   11.934 -0.1985779 17.03534 
1 1 1    0  -21    6 o  399.357   14.455  1835.59  132.115   0.0000   0.0000  1835.59  132.115  ?   ?   399.357   14.455 0.000000 14.45463 
1 1 1    0  -21    7 o  754.651   17.627  6556.60  304.951  6445.08  431.907  6667.47  430.627  746.051   25.290  758.980   24.783 -12.92834 35.40888 
1 1 1    0  -21    8 o  392.392   14.286  1772.66  128.296   0.0000   0.0000  1772.66  128.296  ?   ?   392.392   14.286 0.000000 14.28632 
1 1 1    0  -21    9 o  447.434   11.182  2299.44  114.698  2367.54  162.737  2232.21  161.684  453.292   15.684  440.076   16.053 13.21671 22.44345 
1 1 1    0  -21   10 o  440.140   11.054  2226.82  111.441  2328.03  158.106  2126.89  157.103  449.449   15.368  429.474   15.985 19.97516 22.17385 
1 1 1    0  -21   11 o  422.337   10.736  2050.61  103.856  1913.96  147.233  2185.94  146.519  407.296   15.799  435.500   14.697 -28.20395 21.57778 
1 1 1    0  -21   12 o  341.302   9.1710  1338.74   71.690  1349.26  101.839  1328.40  100.938  342.186   13.006  339.528   12.992 2.657806 18.38354 
1 1 1    0  -21   13 o  324.348   12.643  1212.69   93.829  1212.69   93.829   0.0000   0.0000  324.348   12.643  ?   ?  0.000000 12.64331 
1 1 1    0  -21   14 o  428.657   15.458  2123.72  151.653  2123.72  151.653   0.0000   0.0000  428.657   15.458  ?   ?  0.000000 15.45797 
1 1 1    0  -21   15 o  330.363   8.9894  1255.30   68.017  1289.05   96.533  1222.02   95.852  334.224   12.622  325.361   12.876 8.863281 18.03082 
1 1 1    0  -21   16 o  180.895   6.5923  376.194   27.292  369.915   38.804  382.340   38.392  179.091   9.4855  182.112   9.2262 -3.021011 13.23240 
1 1 1    0  -21   17 o  280.353   8.1177  904.204   52.117  944.909   74.033  864.213   73.380  286.114   11.310  273.531   11.730 12.58298 16.29388 
1 1 1    0  -21   18 o  417.842   15.172  2025.95  145.087   0.0000   0.0000  2025.95  145.087  ?   ?   417.842   15.172 0.000000 15.17185 
1 1 1    0  -21   19 o  462.818   16.510  2494.38  174.886   0.0000   0.0000  2494.38  174.886  ?   ?   462.818   16.510 0.000000 16.50980 
1 1 1    0  -21   20 o  153.014   6.3325  269.468   22.165  300.214   31.728  240.161   30.977  161.253   8.6143  144.063   9.4316 17.19067 12.77344 
1 1 1    0  -21   21 o  174.872   6.5647  352.012   26.270  385.395   37.578  320.099   36.741  182.658   9.0018  166.320   9.6779 16.33746 13.21723 
1 1 1    0  -21   22 o  139.021   6.2334  222.610   19.815  263.585   28.445  183.979   27.619  151.042   8.2462  125.898   9.6430 25.14468 12.68808 
1 1 1    0  -21   23 f  104.262   6.0549  125.402   14.410  135.656   20.901  116.113   19.894  108.133   8.4997   99.948   8.7714 8.184875 12.21402 
1 1 1    0  -21   24 o  125.833   6.1464  182.567   17.677  207.065   25.430  159.663   24.588  133.714   8.3375  117.201   9.2260 16.51370 12.43512 
1 1 1    0  -21   25 o  221.875   10.325  571.757   52.370  571.757   52.370   0.0000   0.0000  221.875   10.325  ?   ?  0.000000 10.32456 
1 1 1    0  -21   26 o  182.200   9.5849  385.553   39.894  385.553   39.894   0.0000   0.0000  182.200   9.5849  ?   ?  0.000000 9.584928 
1 1 1    0  -21   27 o   40.160   7.7976   19.253   6.9200   17.275   10.095   21.007   9.5047   38.103   10.967   41.726   10.056 -3.622566 14.87888 
1 1 1    0  -21   28 f   25.789   9.5185   6.0843   7.4312   1.6924   8.8347   16.709   13.741   23.794   9.8708   38.865   13.060 -15.07059 16.37066 
1 1 1    0  -21   29 o  136.590   6.3945  215.648   19.967  205.817   27.949  225.897   28.537  132.829   9.2359  139.249   8.9876 -6.420013 12.88717 
1 1 1    0  -21   30 o  132.784   9.5645  206.298   28.919   0.0000   0.0000  206.298   28.919  ?   ?   132.784   9.5645 0.000000 9.564486 
1 1 1    0  -21   31 o   90.069   6.4333   94.195   13.196   74.307   17.885  117.959   19.550   79.142   10.086  100.383   8.5777 -21.24130 13.24058 
1 1 1    0  -21   32 o   45.229   13.236   24.919   14.594   0.0000   0.0000   24.919   14.594  ?   ?    45.229   13.236 0.000000 13.23606 
1 1 1    0  -21   33 o   99.907   6.8076  116.416   15.498  118.725   22.012  114.146   21.825  100.018   9.7227   98.010   9.8470 2.007141 13.83814 
1 1 1    0  -21   34 o  229.068   7.5215  613.929   39.444  565.511   55.397  663.719   56.176  217.201   11.163  236.014   10.408 -18.81348 15.26258 
1 1 1    0  -21   35 o  114.716   6.7219  154.292   17.600  167.168   25.215  142.059   24.578  118.198   9.3825  108.604   9.9834 9.594284 13.70029 
1 1 1    0  -21   36 o  118.375   9.7538  169.518   26.234  169.518   26.234   0.0000   0.0000  118.375   9.7538  ?   ?  0.000000 9.753798 
1 1 1    0  -21   37 o  105.771   6.8848  132.521   16.603  130.650   23.364  134.431   23.599  103.206   10.000  104.734   9.9482 -1.528526 14.10566 
1 1 1    0  -21   38 o   33.665   10.529   14.151   9.0225   17.972   14.665   11.823   11.445   38.187   13.465   32.468   11.841 5.718872 17.93054 
1 1 1    0  -21   39 o   26.779   10.766   5.6038   10.112   0.0000   0.0000   5.6038   10.112  ?   ?    26.779   10.766 0.000000 10.76577 
1 1 1    0  -21   40 o   78.261   11.100   79.986   19.356   0.0000   0.0000   79.986   19.356  ?   ?    78.261   11.100 0.000000 11.09987 
1 1 1    0  -21   41 o   56.211   9.2521   40.551   11.508   49.067   16.916   33.215   15.701   59.223   12.831   47.899   13.642 11.32425 18.72841 
1 1 1    0  -21   42 f   48.834   9.3685   31.115   10.107   33.671   15.793   29.343   13.152   47.741   13.710   45.494   12.313 2.246868 18.42742 
1 1 1    0  -21   43 o   35.262   10.640   17.181   9.3173   29.386   14.655   8.8996   12.071   44.066   13.354   29.111   11.742 14.95553 17.78215 
1 1 1    0  -21   44 o   32.534   10.940   14.787   9.6424   12.918   14.487   16.274   12.920   31.950   12.871   33.811   12.538 -1.861525 17.96851 
1 1 1    0  -21   45 f   32.600   12.912   14.596   14.332   14.596   14.332   0.0000   0.0000   32.600   12.912  ?   ?  0.000000 12.91243 
1 1 1    0  -20    1 o  430.329   15.448  2130.37  152.145  2130.37  152.145   0.0000   0.0000  430.329   15.448  ?   ?  0.000000 15.44765 
1 1 1    0  -20    2 o  683.844   22.887  5394.19  358.282  5394.19  358.282   0.0000   0.0000  683.844   22.887  ?   ?  0.000000 22.88655 
1 1 1    0  -20    3 o  305.002   8.4572  1067.88   59.076  1079.64   84.248  1056.51   82.861  306.447   12.016  303.147   11.947 3.299805 16.94410 
1 1 1    0  -20    4 o  643.680   21.672  4777.42  319.338  4777.42  319.338   0.0000   0.0000  643.680   21.672  ?   ?  0.000000 21.67208 
1 1 1    0  -20    5 o  305.041   8.4866  1068.20   59.289  1004.37   84.402  1130.38   83.302  295.507   12.487  313.596   11.607 -18.08936 17.04883 
1 1 1    0  -20    6 o  294.165   8.2759  993.398   55.753  1057.49   79.517  931.424   78.194  303.306   11.457  284.583   12.013 18.72281 16.60014 
1 1 1    0  -20    7 o  925.546   30.354  9934.31  643.169   0.0000   0.0000  9934.31  643.169  ?   ?   925.546   30.354 0.000000 30.35402 
1 1 1    0  -20    8 o  241.866   7.4351  671.621   41.176  620.893   58.640  720.959   57.832  232.306   11.043  250.436   10.094 -18.13031 14.96097 
1 1 1    0  -20    9 o   75.244   5.9505   65.331   10.181   46.871   14.742   82.159   14.076   63.050   10.574   84.313   7.3561 -21.26352 12.88067 
1 1 1    0  -20   10 o  402.785   10.317  1863.64   95.185  1926.44  135.102  1801.74  134.125  409.100   14.428  395.575   14.817 13.52542 20.68114 
1 1 1    0  -20   11 o  707.098   16.625  5755.99  269.488  5482.54  381.497  6028.34  380.731  688.006   24.226  721.833   23.038 -33.82690 33.43089 
1 1 1    0  -20   12 o  138.632   6.1736  220.876   19.571  227.296   28.229  214.934   27.157  140.447   8.8120  136.567   8.7198 3.880203 12.39706 
1 1 1    0  -20   13 f  463.513   11.534  2469.31  122.560  2407.04  173.655  2531.11  173.000  456.668   16.615  468.396   16.136 -11.72775 23.16091 
1 1 1    0  -20   14 o  161.329   9.1934  299.891   33.860  299.891   33.860   0.0000   0.0000  161.329   9.1934  ?   ?  0.000000 9.193377 
1 1 1    0  -20   15 o  615.746   20.980  4403.12  295.714  4403.12  295.714   0.0000   0.0000  615.746   20.980  ?   ?  0.000000 20.98004 
1 1 1    0  -20   16 o  140.093   6.1505  225.661   19.704  234.249   28.086  217.337   27.651  142.529   8.6365  137.248   8.8353 5.280853 12.35522 
1 1 1    0  -20   17 o  444.200   11.181  2273.32  113.767  2421.22  161.158  2126.39  160.624  457.391   15.392  428.329   16.388 29.06235 22.48288 
1 1 1    0  -20   18 o  474.815   11.787  2599.03  128.296  2913.58  181.742  2286.57  181.137  501.333   15.833  443.376   17.858 57.95731 23.86612 
1 1 1    0  -20   19 o  314.038   12.350  1140.21   88.739   0.0000   0.0000  1140.21   88.739  ?   ?   314.038   12.350 0.000000 12.35041 
1 1 1    0  -20   20 o   95.528   8.3978  105.791   18.204   0.0000   0.0000  105.791   18.204  ?   ?    95.528   8.3978 0.000000 8.397808 
1 1 1    0  -20   21 o  177.103   6.5654  360.927   26.609  367.147   37.769  354.797   37.495  178.281   9.2731  175.235   9.3677 3.046356 13.18115 
1 1 1    0  -20   22 o  128.543   6.0467  190.267   17.768  208.650   25.423  172.713   24.843  134.363   8.2943  122.110   8.9367 12.25335 12.19257 
1 1 1    0  -20   23 o  304.136   8.5525  1066.82   59.570  1150.32   84.387  983.889   84.102  314.983   11.707  290.996   12.637 23.98706 17.22669 
1 1 1    0  -20   24 o   81.864   6.1572   77.494   11.470   83.206   16.781   72.485   15.715   84.478   8.7938   78.776   8.8551 5.702118 12.47974 
1 1 1    0  -20   25 o   17.465   7.4089   0.0955   5.1519   3.1232   8.6674  -1.5588   6.4066   24.671   9.9499   18.265   8.0043 6.405643 12.76984 
1 1 1    0  -20   26 o   55.093   10.495   36.332   12.771   36.332   12.771   0.0000   0.0000   55.093   10.495  ?   ?  0.000000 10.49486 
1 1 1    0  -20   27 o  168.387   9.3567  329.288   35.977  329.288   35.977   0.0000   0.0000  168.387   9.3567  ?   ?  0.000000 9.356740 
1 1 1    0  -20   28 o  280.254   11.668  917.182   74.797   0.0000   0.0000  917.182   74.797  ?   ?   280.254   11.668 0.000000 11.66776 
1 1 1    0  -20   29 o  122.314   8.9191  174.270   24.837  174.270   24.837   0.0000   0.0000  122.314   8.9191  ?   ?  0.000000 8.919146 
1 1 1    0  -20   30 o  120.851   6.4771  168.979   17.879  172.793   24.553  164.675   26.086  121.723   8.8596  118.617   9.6771 3.106422 13.12013 
1 1 1    0  -20   31 o  226.314   10.695  600.136   55.328   0.0000   0.0000  600.136   55.328  ?   ?   226.314   10.695 0.000000 10.69459 
1 1 1    0  -20   32 o  105.965   6.5600  130.328   15.857  114.043   21.493  149.784   23.492   98.362   9.6560  112.994   9.1473 -14.63171 13.30076 
1 1 1    0  -20   33 o  143.952   6.5418  240.503   21.532  237.854   29.788  243.403   31.159  142.306   9.1799  143.840   9.5027 -1.533966 13.21254 
1 1 1    0  -20   34 o   69.222   7.0338   56.295   11.007   63.661   15.761   49.282   15.379   72.918   9.6665   63.618   10.939 9.299351 14.59818 
1 1 1    0  -20   35 o   85.234   7.4108   85.606   14.337   86.122   20.199   85.081   20.352   84.285   10.694   83.697   10.863 0.5887833 15.24384 
1 1 1    0  -20   36 o  322.666   9.2347  1241.52   68.238  1177.53   96.030  1306.80   96.985  307.236   13.669  324.846   13.050 -17.61020 18.89795 
1 1 1    0  -20   37 f  154.083   10.058  288.580   35.332  288.580   35.332   0.0000   0.0000  154.083   10.058  ?   ?  0.000000 10.05767 
1 1 1    0  -20   38 o   90.886   6.9821   98.276   14.436   96.480   20.039  100.214   20.814   88.346   10.074   89.925   10.281 -1.578117 14.39412 
1 1 1    0  -20   39 o   62.417   8.4859   47.879   11.828   39.766   17.171   55.206   16.317   54.003   13.816   65.539   11.266 -11.53687 17.82686 
1 1 1    0  -20   40 o   82.800   10.712   87.912   19.856   0.0000   0.0000   87.912   19.856  ?   ?    82.800   10.712 0.000000 10.71160 
1 1 1    0  -20   41 o   48.968   12.965   33.627   14.781   0.0000   0.0000   33.627   14.781  ?   ?    48.968   12.965 0.000000 12.96493 
1 1 1    0  -20   42 o   70.116   7.9808   61.233   12.600   71.657   18.153   51.542   17.503   73.328   11.150   60.468   13.013 12.86082 17.13618 
1 1 1    0  -20   43 o   27.771   10.153   9.1705   8.4219   15.612   11.385   1.3863   12.516   34.042   11.875   25.503   11.182 8.538490 16.31059 
1 1 1    0  -20   44 o   43.988   10.536   26.916   10.484   17.305   15.299   35.427   14.396   35.058   13.497   48.703   12.748 -13.64439 18.56508 
1 1 1    0  -20   45 o   43.900   10.054   26.742   9.8994   34.872   15.591   21.251   12.814   46.800   13.676   37.444   12.612 9.356838 18.60388 
1 1 1    0  -19    1 o  660.225   15.632  5006.83  236.589  4641.70  335.453  5368.21  333.728  634.495   23.101  682.689   21.350 -48.19342 31.45621 
1 1 1    0  -19    2 o  466.468   16.452  2503.00  175.653  2503.00  175.653   0.0000   0.0000  466.468   16.452  ?   ?  0.000000 16.45185 
1 1 1    0  -19    3 o  339.473   12.968  1324.79  100.733  1324.79  100.733   0.0000   0.0000  339.473   12.968  ?   ?  0.000000 12.96781 
1 1 1    0  -19    4 o  118.812   5.7966  162.236   15.740  173.880   22.670  151.398   21.872  122.864   8.0938  114.587   8.3845 8.277519 11.65375 
1 1 1    0  -19    5 o  873.632   20.146  8780.64  403.484  8869.13  571.297  8692.58  569.930  875.962   28.488  867.133   28.710 8.828430 40.44521 
1 1 1    0  -19    6 o  216.921   9.8541  540.953   48.874   0.0000   0.0000  540.953   48.874  ?   ?   216.921   9.8541 0.000000 9.854063 
1 1 1    0  -19    7 o  824.003   19.062  7810.20  360.075  8059.25  509.785  7562.25  508.663  835.213   26.659  808.825   27.473 26.38757 38.28163 
1 1 1    0  -19    8 o  561.642   19.141  3633.43  246.091   0.0000   0.0000  3633.43  246.091  ?   ?   561.642   19.141 0.000000 19.14134 
1 1 1    0  -19    9 o  298.119   11.804  1021.85   80.513   0.0000   0.0000  1021.85   80.513  ?   ?   298.119   11.804 0.000000 11.80417 
1 1 1    0  -19   10 o  494.552   12.134  2808.33  137.571  2801.58  194.965  2815.02  194.148  493.219   17.270  494.418   17.155 -1.198395 24.34237 
1 1 1    0  -19   11 o  327.622   8.9093  1232.48   66.852  1197.79   94.852  1266.73   94.238  322.665   12.849  331.875   12.408 -9.210571 17.86227 
1 1 1    0  -19   12 o  396.534   10.208  1806.18   92.716  1831.09  131.473  1781.53  130.771  398.841   14.403  393.385   14.526 5.456421 20.45595 
1 1 1    0  -19   13 o  430.516   10.874  2129.85  107.229  2136.27  151.937  2123.49  151.353  430.615   15.416  429.325   15.403 1.289917 21.79256 
1 1 1    0  -19   14 o  608.419   14.506  4259.67  202.321  4438.24  286.429  4081.86  285.822  619.585   20.193  593.946   21.025 25.63855 29.15130 
1 1 1    0  -19   15 o  232.293   10.453  621.232   55.521  621.232   55.521   0.0000   0.0000  232.293   10.453  ?   ?  0.000000 10.45281 
1 1 1    0  -19   16 o  327.335   12.687  1235.10   95.024  1235.10   95.024   0.0000   0.0000  327.335   12.687  ?   ?  0.000000 12.68721 
1 1 1    0  -19   17 o  609.493   14.564  4285.34  203.494  4710.26  288.023  3861.82  287.545  637.002   19.747  575.917   21.819 61.08447 29.42836 
1 1 1    0  -19   18 o  245.969   7.5520  695.517   42.533  740.466   60.432  651.395   59.874  253.471   10.422  237.631   11.021 15.84016 15.16865 
1 1 1    0  -19   19 o  141.720   6.2069  231.014   20.116  264.493   28.975  199.860   27.950  151.460   8.3776  131.487   9.3334 19.97272 12.54176 
1 1 1    0  -19   20 o   99.670   8.3912  115.040   18.995   0.0000   0.0000  115.040   18.995  ?   ?    99.670   8.3912 0.000000 8.391152 
1 1 1    0  -19   21 f  176.319   9.2832  358.940   37.391   0.0000   0.0000  358.940   37.391  ?   ?   176.319   9.2832 0.000000 9.283233 
1 1 1    0  -19   22 o  494.340   12.235  2825.84  138.650  3090.11  196.235  2562.40  195.927  514.763   16.651  467.864   18.303 46.89853 24.74359 
1 1 1    0  -19   23 o   68.157   6.2540   53.829   9.6628   40.893   14.285   64.741   13.120   58.556   11.047   74.605   7.7855 -16.04942 13.51457 
1 1 1    0  -19   24 o  185.189   6.6819  394.923   28.320  409.963   40.116  379.980   39.987  188.280   9.3232  181.186   9.6619 7.093491 13.42666 
1 1 1    0  -19   25 o  129.651   6.0771  193.704   18.012  223.002   25.706  165.446   25.246  138.859   8.1108  119.346   9.3008 19.51261 12.34055 
1 1 1    0  -19   26 o   85.137   6.1284   83.810   11.881   93.143   17.363   75.593   16.292   89.426   8.5746   80.407   8.9924 9.019218 12.42530 
1 1 1    0  -19   27 f   72.801   9.4199   62.316   15.353   62.316   15.353   0.0000   0.0000   72.801   9.4199  ?   ?  0.000000 9.419911 
1 1 1    0  -19   28 o   47.280   10.253   26.920   10.792   26.920   10.792   0.0000   0.0000   47.280   10.253  ?   ?  0.000000 10.25283 
1 1 1    0  -19   29 o  109.911   6.1256  139.556   15.373  133.942   22.115  144.805   21.386  107.165   9.0875  111.586   8.4225 -4.420975 12.39031 
1 1 1    0  -19   30 o  214.425   10.419  536.388   51.064   0.0000   0.0000  536.388   51.064  ?   ?   214.425   10.419 0.000000 10.41932 
1 1 1    0  -19   31 o  105.313   6.4371  128.455   15.467  121.824   20.711  136.814   23.255  102.053   8.9431  108.064   9.4834 -6.010857 13.03509 
1 1 1    0  -19   32 o  134.231   9.5212  210.936   29.108   0.0000   0.0000  210.936   29.108  ?   ?   134.231   9.5212 0.000000 9.521219 
1 1 1    0  -19   33 o  119.303   6.4156  165.080   17.482  149.882   23.654  183.375   25.952  112.949   9.2153  125.034   9.1168 -12.08561 12.96290 
1 1 1    0  -19   34 o  105.311   6.4231  128.980   15.433  113.688   21.247  146.059   22.454   97.966   9.5829  111.391   8.8665 -13.42469 13.05551 
1 1 1    0  -19   35 o  132.434   6.5207  204.346   19.736  179.288   27.681  230.255   28.147  122.711   9.9245  139.673   8.8358 -16.96170 13.28789 
1 1 1    0  -19   36 o   53.673   9.5890   35.197   11.365   27.750   15.822   43.138   16.337   46.808   13.804   58.477   12.562 -11.66911 18.66393 
1 1 1    0  -19   37 o   94.360   6.9893  105.089   15.012   98.873   20.836  111.798   21.647   90.028   10.280   95.945   9.9877 -5.917763 14.33266 
1 1 1    0  -19   38 o  146.582   9.9264  261.873   33.159  261.873   33.159   0.0000   0.0000  146.582   9.9264  ?   ?  0.000000 9.926433 
1 1 1    0  -19   39 o   76.766   7.6633   70.981   13.306   77.092   19.125   65.249   18.524   78.155   10.977   71.355   11.732 6.799965 16.06636 
1 1 1    0  -19   40 o   27.259   10.574   6.9286   9.4421   19.831   14.155  -3.4137   12.674   39.045   13.255   24.255   10.904 14.79012 17.16390 
1 1 1    0  -19   41 o   20.342   9.1313  -2.6166   8.8506   0.0000   0.0000  -2.6166   8.8506  ?   ?    20.342   9.1313 0.000000 9.131341 
1 1 1    0  -19   42 o   85.173   10.563   94.509   20.184   0.0000   0.0000   94.509   20.184  ?   ?    85.173   10.563 0.000000 10.56329 
1 1 1    0  -19   43 o   23.473   9.8021   3.1816   8.7955  -8.8013   13.196   12.762   11.799   22.144   10.371   32.156   11.970 -10.01208 15.83832 
1 1 1    0  -19   44 o   27.342   10.460   8.4572   9.1491   1.7979   13.586   13.983   12.376   26.279   11.581   32.677   12.241 -6.397722 16.85117 
1 1 1    0  -19   45 o   19.599   8.9022  -2.6181   8.7063   20.201   12.859 -21.9317   11.830   36.839   12.631   16.859   8.3344 19.98032 15.13295 
1 1 1    0  -19   46 o   49.623   9.8265   33.673   10.783   12.193   15.631   53.178   14.895   31.784   13.152   61.515   10.964 -29.73106 17.12292 
1 1 1    0  -18    1 o  845.460   19.561  8217.24  379.124  8017.41  537.038  8415.78  535.291  833.347   28.152  853.987   27.378 -20.63928 39.26919 
1 1 1    0  -18    2 o  802.631   26.484  7432.00  486.630  7432.00  486.630   0.0000   0.0000  802.631   26.484  ?   ?  0.000000 26.48373 
1 1 1    0  -18    3 o  405.893   14.744  1894.07  136.960  1894.07  136.960   0.0000   0.0000  405.893   14.744  ?   ?  0.000000 14.74370 
1 1 1    0  -18    4 o  868.331   28.520  8707.33  566.953  8707.33  566.953   0.0000   0.0000  868.331   28.520  ?   ?  0.000000 28.52017 
1 1 1    0  -18    5 o  565.993   19.235  3687.09  249.214   0.0000   0.0000  3687.09  249.214  ?   ?   565.993   19.235 0.000000 19.23505 
1 1 1    0  -18    6 o  375.953   9.7732  1622.45   84.159  1673.80  119.530  1571.98  118.515  381.594   13.686  369.765   14.007 11.82904 19.58302 
1 1 1    0  -18    7 o  297.603   8.3468  1016.59   56.889  995.916   80.872  1036.84   80.041  294.339   12.011  300.360   11.646 -6.021240 16.73005 
1 1 1    0  -18    8 o  270.693   7.8877  841.075   48.895  862.437   69.610  820.271   68.694  273.926   11.108  267.125   11.243 6.800781 15.80489 
1 1 1    0  -18    9 o  1182.91   38.514 16279.30  1043.03   0.0000   0.0000 16279.30  1043.03  ?   ?   1182.91   38.514 0.000000 38.51440 
1 1 1    0  -18   10 o  227.305   10.144  594.011   52.728   0.0000   0.0000  594.011   52.728  ?   ?   227.305   10.144 0.000000 10.14439 
1 1 1    0  -18   11 f  332.752   8.9960  1271.18   68.560  1311.65   97.326  1231.31   96.595  337.755   12.592  327.207   12.903 10.54831 18.02872 
1 1 1    0  -18   12 o  656.923   15.527  4960.70  233.827  4786.48  330.958  5134.34  330.405  643.895   22.456  667.078   21.634 -23.18317 31.18176 
1 1 1    0  -18   13 o  719.828   16.852  5961.49  278.082  6232.63  393.546  5691.12  392.989  734.375   23.406  701.444   24.477 32.93109 33.86694 
1 1 1    0  -18   14 o  152.774   6.3047  268.144   22.033  303.418   31.627  234.879   30.713  162.388   8.5257  142.743   9.4388 19.64511 12.71919 
1 1 1    0  -18   15 o  697.409   16.398  5601.19  262.165  5818.44  370.991  5384.48  370.525  708.886   22.859  681.636   23.748 27.24902 32.96218 
1 1 1    0  -18   16 o  200.122   9.7403  461.043   44.551  461.043   44.551   0.0000   0.0000  200.122   9.7403  ?   ?  0.000000 9.740304 
1 1 1    0  -18   17 o  199.506   9.7290  458.384   44.362  458.384   44.362   0.0000   0.0000  199.506   9.7290  ?   ?  0.000000 9.729027 
1 1 1    0  -18   18 o  377.799   14.035  1647.80  121.346  1647.80  121.346   0.0000   0.0000  377.799   14.035  ?   ?  0.000000 14.03524 
1 1 1    0  -18   19 o   88.982   5.9114   91.265   11.990  102.100   17.388   81.443   16.555   93.920   8.1568   83.729   8.7543 10.19069 11.96542 
1 1 1    0  -18   20 o  202.402   6.8772  471.006   31.863  477.057   45.237  465.048   44.888  203.390   9.7304  200.802   9.7807 2.588394 13.79650 
1 1 1    0  -18   21 o  206.023   9.8459  489.814   46.367   0.0000   0.0000  489.814   46.367  ?   ?   206.023   9.8459 0.000000 9.845859 
1 1 1    0  -18   22 o  176.291   9.2439  358.821   37.228   0.0000   0.0000  358.821   37.228  ?   ?   176.291   9.2439 0.000000 9.243922 
1 1 1    0  -18   23 o  233.325   7.3743  626.656   39.394  720.992   55.999  534.230   55.429  249.899   9.7940  214.782   11.297 35.11688 14.95157 
1 1 1    0  -18   24 o  242.972   7.5336  679.896   41.911  734.686   59.434  625.699   59.111  252.071   10.307  232.419   11.126 19.65160 15.16675 
1 1 1    0  -18   25 o  129.256   6.0962  192.473   18.013  208.194   25.587  177.025   25.363  134.154   8.3613  123.565   9.0157 10.58883 12.29616 
1 1 1    0  -18   26 o  254.933   7.7383  749.527   45.172  852.185   64.090  648.186   63.677  271.212   10.327  236.081   11.803 35.13036 15.68328 
1 1 1    0  -18   27 o  268.605   11.350  838.931   69.732  838.931   69.732   0.0000   0.0000  268.605   11.350  ?   ?  0.000000 11.35016 
1 1 1    0  -18   28 o  134.120   8.7507  208.772   26.758  208.772   26.758   0.0000   0.0000  134.120   8.7507  ?   ?  0.000000 8.750713 
1 1 1    0  -18   29 o  157.690   9.2068  288.855   33.137  288.855   33.137   0.0000   0.0000  157.690   9.2068  ?   ?  0.000000 9.206816 
1 1 1    0  -18   30 o  136.986   6.2148  216.625   19.466  228.487   27.552  204.803   27.506  140.245   8.6111  132.644   9.1008 7.601181 12.52900 
1 1 1    0  -18   31 f   42.380   8.1562   21.476   7.6365   34.834   11.632   11.358   10.124   53.948   9.7647   32.591   11.206 21.35708 14.86374 
1 1 1    0  -18   32 o   61.426   12.165   45.778   16.524   0.0000   0.0000   45.778   16.524  ?   ?    61.426   12.165 0.000000 12.16473 
1 1 1    0  -18   33 o  154.033   9.7466  278.070   34.240   0.0000   0.0000  278.070   34.240  ?   ?   154.033   9.7466 0.000000 9.746631 
1 1 1    0  -18   34 o  100.289   6.6571  116.989   15.218  106.936   20.310  129.861   22.981   95.156   9.4345  104.872   9.6679 -9.715889 13.50841 
1 1 1    0  -18   35 o  169.925   6.7814  335.956   26.363  325.835   36.449  347.060   38.178  166.103   9.6131  171.368   9.7586 -5.264389 13.69825 
1 1 1    0  -18   36 o  125.838   6.6982  185.020   19.253  184.547   26.937  185.513   27.529  124.491   9.5106  124.723   9.7045 -0.2316513 13.58788 
1 1 1    0  -18   37 o   77.111   11.603   73.585   19.876   73.585   19.876   0.0000   0.0000   77.111   11.603  ?   ?  0.000000 11.60304 
1 1 1    0  -18   38 o  162.294   6.9518  310.471   25.804  309.015   36.594  311.910   36.392  159.540   10.057  160.385   9.9469 -0.8447418 14.14494 
1 1 1    0  -18   39 f   96.987   10.300  116.318   22.550  116.318   22.550   0.0000   0.0000   96.987   10.300  ?   ?  0.000000 10.29967 
1 1 1    0  -18   40 o   88.339   7.1475   93.533   14.351   85.054   20.651  101.453   19.958   81.609   11.344   90.359   9.7911 -8.749458 14.98534 
1 1 1    0  -18   41 o   49.161   9.7501   30.941   10.600   27.442   15.586   33.952   14.459   44.525   13.825   49.980   12.619 -5.454906 18.71806 
1 1 1    0  -18   42 o   61.141   12.069   50.542   16.315   0.0000   0.0000   50.542   16.315  ?   ?    61.141   12.069 0.000000 12.06893 
1 1 1    0  -18   43 o   60.200   12.272   49.897   16.362   0.0000   0.0000   49.897   16.362  ?   ?    60.200   12.272 0.000000 12.27245 
1 1 1    0  -18   44 o   79.899   7.5408   79.365   13.649   77.189   19.634   81.399   18.986   74.809   11.843   77.763   10.954 -2.953979 16.13172 
1 1 1    0  -18   45 f   16.787   7.9270  -7.1007   7.9938   0.9066   12.170 -13.1773   10.602   24.663   10.911   17.813   8.6022 6.849895 13.89424 
1 1 1    0  -18   46 o   18.398   8.3164  -2.1614   7.4886   7.4117   12.731  -7.2264   9.2601   28.182   11.782   18.212   8.5792 9.970196 14.57494 
1 1 1    0  -17    1 o  375.029   13.900  1616.58  119.292  1616.58  119.292   0.0000   0.0000  375.029   13.900  ?   ?  0.000000 13.89952 
1 1 1    0  -17    2 o  709.057   16.614  5774.32  270.052  5624.29  382.683  5923.14  381.144  698.630   23.930  717.082   23.216 -18.45135 33.34096 
1 1 1    0  -17    3 o  663.184   15.611  5050.22  237.342  5061.16  336.373  5039.38  334.938  662.937   22.165  661.513   22.118 1.423096 31.31228 
1 1 1    0  -17    4 o  362.105   13.411  1506.98  111.135   0.0000   0.0000  1506.98  111.135  ?   ?   362.105   13.411 0.000000 13.41117 
1 1 1    0  -17    5 o  1304.70   42.354 19791.97  1265.11 19791.97  1265.11   0.0000   0.0000  1304.70   42.354  ?   ?  0.000000 42.35412 
1 1 1    0  -17    6 o  814.712   26.847  7657.94  500.735  7657.94  500.735   0.0000   0.0000  814.712   26.847  ?   ?  0.000000 26.84715 
1 1 1    0  -17    7 o  297.699   8.3341  1017.18   56.821  1050.64   80.758  984.373   79.960  302.371   11.673  292.647   11.944 9.724213 16.70039 
1 1 1    0  -17    8 o  698.956   16.385  5611.85  262.543  5621.53  371.712  5602.21  370.872  698.414   23.249  697.214   23.236 1.200439 32.86989 
1 1 1    0  -17    9 o  471.302   11.638  2548.95  125.745  2669.62  178.245  2429.39  177.419  481.806   16.161  459.521   16.871 22.28482 23.36216 
1 1 1    0  -17   10 o  639.823   21.482  4716.74  314.640   0.0000   0.0000  4716.74  314.640  ?   ?   639.823   21.482 0.000000 21.48183 
1 1 1    0  -17   11 o  769.927   25.463  6843.46  448.799   0.0000   0.0000  6843.46  448.799  ?   ?   769.927   25.463 0.000000 25.46251 
1 1 1    0  -17   12 o  441.271   11.091  2236.12  112.103  2068.54  158.710  2402.98  158.366  423.923   16.362  457.088   15.134 -33.16473 22.28809 
1 1 1    0  -17   13 o  501.099   12.291  2883.05  141.191  2529.37  199.796  3235.86  199.552  468.477   18.641  530.270   16.436 -61.79340 24.85175 
1 1 1    0  -17   14 o  467.558   11.600  2510.01  124.332  2478.99  176.017  2540.90  175.647  463.958   16.576  469.755   16.336 -5.796478 23.27247 
1 1 1    0  -17   15 o  879.407   20.335  8917.04  409.955  9101.47  579.930  8732.81  579.598  885.455   28.608  867.089   29.200 18.36566 40.87830 
1 1 1    0  -17   16 o  244.962   7.5149  689.105   42.151  738.112   59.921  641.101   59.304  253.324   10.340  236.004   10.992 17.31982 15.09066 
1 1 1    0  -17   17 o  286.983   8.2190  946.089   54.016  943.582   76.566  948.573   76.216  286.281   11.691  287.048   11.606 -0.7665100 16.47382 
1 1 1    0  -17   18 o  419.180   15.171  2028.12  145.546  2028.12  145.546   0.0000   0.0000  419.180   15.171  ?   ?  0.000000 15.17116 
1 1 1    0  -17   19 o  370.370   13.842  1583.40  117.321  1583.40  117.321   0.0000   0.0000  370.370   13.842  ?   ?  0.000000 13.84225 
1 1 1    0  -17   20 o  154.143   6.3423  273.187   22.364  285.879   31.931  260.968   31.331  157.462   8.8819  150.396   9.1305 7.065857 12.73795 
1 1 1    0  -17   21 f  140.801   6.1652  228.025   19.852  210.288   28.152  245.568   27.997  134.909   9.1571  145.919   8.4051 -11.00974 12.42973 
1 1 1    0  -17   22 o  136.169   6.1949  213.357   19.287  248.345   27.666  180.273   26.903  146.728   8.2583  124.790   9.4749 21.93836 12.56876 
1 1 1    0  -17   23 o  178.045   9.3259  366.053   37.932   0.0000   0.0000  366.053   37.932  ?   ?   178.045   9.3259 0.000000 9.325946 
1 1 1    0  -17   24 o  178.472   6.6055  366.565   26.979  417.862   38.476  316.951   37.840  190.277   8.8449  165.484   10.021 24.79286 13.36642 
1 1 1    0  -17   25 f  161.945   6.3965  301.927   23.700  317.977   33.571  285.978   33.464  165.875   8.8605  157.212   9.3271 8.663864 12.86484 
1 1 1    0  -17   26 o   71.710   9.3471   60.334   15.000   60.334   15.000   0.0000   0.0000   71.710   9.3471  ?   ?  0.000000 9.347073 
1 1 1    0  -17   27 o  130.122   6.0991  195.154   18.143  187.105   25.672  203.185   25.643  127.007   8.8732  132.441   8.4908 -5.433884 12.28118 
1 1 1    0  -17   28 o  217.894   7.1635  547.626   35.734  578.284   50.644  517.229   50.427  223.284   9.9187  211.004   10.458 12.28079 14.41318 
1 1 1    0  -17   29 o  132.883   8.7215  204.983   26.421   0.0000   0.0000  204.983   26.421  ?   ?   132.883   8.7215 0.000000 8.721472 
1 1 1    0  -17   30 o   22.516   9.5420   0.3247   8.5312   0.3247   8.5312   0.0000   0.0000   22.516   9.5420  ?   ?  0.000000 9.542048 
1 1 1    0  -17   31 o  106.405   6.0840  130.854   14.779  151.727   21.472  112.064   20.372  114.231   8.2552   97.899   9.1847 16.33209 12.34938 
1 1 1    0  -17   32 o   85.980   6.1910   85.678   12.121   87.559   17.566   83.967   16.747   86.404   8.9999   84.646   8.7565 1.757683 12.55689 
1 1 1    0  -17   33 o   39.050   10.188   18.451   9.2150   8.9705   11.469   35.717   15.478   31.535   11.789   54.016   12.713 -22.48117 17.33799 
1 1 1    0  -17   34 o  175.388   9.9390  361.097   39.798   0.0000   0.0000  361.097   39.798  ?   ?   175.388   9.9390 0.000000 9.939027 
1 1 1    0  -17   35 o  171.402   6.7984  341.337   26.660  342.962   36.988  339.581   38.460  170.730   9.4878  169.676   9.9310 1.054550 13.73477 
1 1 1    0  -17   36 o  233.763   7.6003  638.895   40.675  621.419   56.906  657.149   58.161  228.182   10.910  234.724   10.838 -6.541946 15.37846 
1 1 1    0  -17   37 o   91.278   7.2558   98.142   15.058  113.576   21.684   83.767   20.927   97.172   9.8707   82.683   11.339 14.48931 15.03340 
1 1 1    0  -17   38 o   22.606   9.4226   1.7968   8.1052   8.0394   10.892  -5.9486   12.133   29.763   11.406   23.122   10.505 6.640745 15.50628 
1 1 1    0  -17   39 o  130.854   6.6888  202.028   19.998  203.909   28.966  200.316   27.644  129.352   9.8420  128.498   9.4505 0.8540649 13.64469 
1 1 1    0  -17   40 o   32.004   12.646   9.2187   13.717   9.2187   13.717   0.0000   0.0000   32.004   12.646  ?   ?  0.000000 12.64623 
1 1 1    0  -17   41 o   30.231   10.777   10.553   9.4173   28.682   13.741  -5.5048   12.932   46.142   12.626   23.647   10.783 22.49565 16.60374 
1 1 1    0  -17   42 o  111.445   6.8739  149.540   17.476  167.129   24.936  132.563   24.499  115.375   9.5125  101.553   10.683 13.82198 14.30460 
1 1 1    0  -17   43 o   60.965   12.088   50.534   16.298   0.0000   0.0000   50.534   16.298  ?   ?    60.965   12.088 0.000000 12.08847 
1 1 1    0  -17   44 o   39.588   12.942   22.231   13.519   0.0000   0.0000   22.231   13.519  ?   ?    39.588   12.942 0.000000 12.94210 
1 1 1    0  -17   45 o   22.624   9.5877   2.5361   8.6127   8.5035   12.856  -2.3227   11.601   29.296   12.005   22.843   10.336 6.453320 15.84132 
1 1 1    0  -17   46 f   14.973   7.4696 -23.7931   10.386 -23.7931   10.386   0.0000   0.0000   14.973   7.4696  ?   ?  0.000000 7.469562 
1 1 1    0  -16    1 o  792.628   18.327  7219.46  333.013  7552.38  471.784  6888.88  470.122  809.356   25.459  772.746   26.578 36.61035 36.80435 
1 1 1    0  -16    2 o  1079.85   24.674 13427.44  610.805 13348.86  864.578 13505.74  863.042  1073.58   35.177  1079.96   34.906 -6.381836 49.55612 
1 1 1    0  -16    3 o  398.018   14.385  1821.04  131.034   0.0000   0.0000  1821.04  131.034  ?   ?   398.018   14.385 0.000000 14.38461 
1 1 1    0  -16    4 o  353.864   9.3735  1437.26   75.972  1354.31  107.959  1518.63  106.930  343.216   13.749  363.539   12.851 -20.32285 18.81968 
1 1 1    0  -16    5 f  309.391   8.5653  1098.64   60.692  980.524   86.251  1214.49   85.418  292.012   12.916  325.147   11.478 -33.13452 17.27918 
1 1 1    0  -16    6 o  739.322   24.525  6299.92  415.089  6299.92  415.089   0.0000   0.0000  739.322   24.525  ?   ?  0.000000 24.52503 
1 1 1    0  -16    7 o  1168.82   37.980 15843.15  1016.31 15843.15  1016.31   0.0000   0.0000  1168.82   37.980  ?   ?  0.000000 37.98006 
1 1 1    0  -16    8 o  1013.69   23.252 11826.04  540.349 11168.83  764.529 12482.01  763.810  982.294   34.002  1039.04   32.105 -56.74823 46.76427 
1 1 1    0  -16    9 o  1339.77   30.555 20722.59  938.448 18479.90  1327.45 22963.32  1326.88  1258.67   46.083  1405.65   41.222 -146.9773 61.82939 
1 1 1    0  -16   10 o  1357.07   30.846 21270.21  959.622 21727.41  1357.42 20813.42  1356.81  1365.86   43.407  1336.33   44.351 29.53040 62.05810 
1 1 1    0  -16   11 o  247.749   10.636  705.516   60.266   0.0000   0.0000  705.516   60.266  ?   ?   247.749   10.636 0.000000 10.63592 
1 1 1    0  -16   12 o  180.415   9.2251  374.353   38.028   0.0000   0.0000  374.353   38.028  ?   ?   180.415   9.2251 0.000000 9.225053 
1 1 1    0  -16   13 o  480.686   11.849  2652.08  130.570  2686.53  184.831  2617.76  184.479  483.185   16.712  476.932   16.900 6.252686 23.76705 
1 1 1    0  -16   14 o  315.248   8.6969  1140.93   62.791  1060.96   88.848  1220.72   88.752  303.704   12.790  325.877   11.900 -22.17297 17.47001 
1 1 1    0  -16   15 o  613.542   14.616  4326.03  205.572  3922.55  290.766  4729.27  290.680  582.901   21.798  640.498   19.821 -57.59735 29.46208 
1 1 1    0  -16   16 o  605.870   14.455  4219.87  200.773  3983.97  283.976  4455.65  283.896  587.345   21.125  621.429   19.954 -34.08429 29.05914 
1 1 1    0  -16   17 o  337.775   9.1161  1310.51   70.524  1219.36   99.725  1401.70   99.748  325.401   13.397  349.022   12.487 -23.62167 18.31410 
1 1 1    0  -16   18 o  482.285   11.914  2673.83  131.723  2566.77  186.297  2780.86  186.272  471.471   17.266  490.904   16.576 -19.43298 23.93459 
1 1 1    0  -16   19 o  170.269   9.2974  334.013   36.153  334.013   36.153   0.0000   0.0000  170.269   9.2974  ?   ?  0.000000 9.297417 
1 1 1    0  -16   20 o  352.161   13.355  1431.20  107.619  1431.20  107.619   0.0000   0.0000  352.161   13.355  ?   ?  0.000000 13.35472 
1 1 1    0  -16   21 o  146.807   6.2142  247.822   20.866  229.332   29.567  266.169   29.453  140.937   9.2016  151.954   8.4887 -11.01735 12.51910 
1 1 1    0  -16   22 o  192.304   6.7636  425.223   29.771  451.392   42.393  399.759   41.817  197.861   9.3728  186.117   9.8360 11.74440 13.58661 
1 1 1    0  -16   23 f  252.856   7.6803  735.633   44.468  833.268   63.060  639.058   62.716  268.741   10.255  235.056   11.675 33.68539 15.53932 
1 1 1    0  -16   24 o  135.859   8.6833  213.313   26.903   0.0000   0.0000  213.313   26.903  ?   ?   135.859   8.6833 0.000000 8.683277 
1 1 1    0  -16   25 f  340.028   13.100  1341.48  101.925  1341.48  101.925   0.0000   0.0000  340.028   13.100  ?   ?  0.000000 13.10032 
1 1 1    0  -16   26 o  117.475   6.0678  159.024   16.286  176.087   23.365  142.900   22.712  123.362   8.3104  110.972   9.0051 12.38938 12.25370 
1 1 1    0  -16   27 f  221.580   7.2156  565.800   36.603  625.071   51.865  506.983   51.666  232.405   9.7566  209.024   10.819 23.38083 14.56850 
1 1 1    0  -16   28 o  299.663   12.104  1045.15   82.978   0.0000   0.0000  1045.15   82.978  ?   ?   299.663   12.104 0.000000 12.10393 
1 1 1    0  -16   29 o  176.145   6.6064  357.763   26.630  386.381   37.806  329.582   37.516  182.596   9.0599  168.456   9.7565 14.14032 13.31436 
1 1 1    0  -16   30 o   91.798   6.0777   97.421   12.718   88.949   18.332  105.283   17.659   87.176   9.3175   95.131   8.1766 -7.955330 12.39646 
1 1 1    0  -16   31 o   96.346   8.8587  108.342   19.347  108.342   19.347   0.0000   0.0000   96.346   8.8587  ?   ?  0.000000 8.858681 
1 1 1    0  -16   32 f  244.245   7.5979  690.146   42.490  623.057   59.728  758.886   60.459  230.754   11.326  255.136   10.358 -24.38205 15.34820 
1 1 1    0  -16   33 o  105.636   6.2436  129.163   15.052  130.232   21.163  128.068   21.414  105.568   8.8256  104.637   9.0147 0.9302216 12.61575 
1 1 1    0  -16   34 o  220.686   7.3573  564.709   37.169  547.596   51.939  582.673   53.215  216.024   10.520  222.887   10.444 -6.862823 14.82349 
1 1 1    0  -16   35 f  156.415   9.7424  287.715   34.760   0.0000   0.0000  287.715   34.760  ?   ?   156.415   9.7424 0.000000 9.742448 
1 1 1    0  -16   36 o   98.811   6.6521  113.867   14.981  110.691   20.168  117.775   22.374   96.661   9.2129   99.472   9.9451 -2.810432 13.55663 
1 1 1    0  -16   37 f   59.304   7.8963   41.920   10.469   41.633   13.653   42.330   16.308   58.250   10.615   58.069   12.612 0.1811142 16.48502 
1 1 1    0  -16   38 o  127.130   6.6129  189.413   19.206  183.360   26.751  195.853   27.592  123.642   9.5110  127.821   9.4839 -4.179146 13.43146 
1 1 1    0  -16   39 o   57.280   8.9676   40.079   11.390   51.333   16.541   29.933   15.706   63.726   11.756   47.925   13.643 15.80096 18.00894 
1 1 1    0  -16   40 o   21.618   9.1649   0.9909   7.8747   16.579   13.134  -7.7571   9.8392   36.968   12.762   19.510   9.0771 17.45782 15.66084 
1 1 1    0  -16   41 o   28.432   11.870   4.4413   12.891   4.4413   12.891   0.0000   0.0000   28.432   11.870  ?   ?  0.000000 11.86950 
1 1 1    0  -16   42 o   81.584   7.0779   80.361   13.107   79.286   18.102   81.545   19.002   78.936   10.245   79.751   10.660 -0.8149567 14.78528 
1 1 1    0  -16   43 o   19.780   8.8593  -2.2831   8.2812   3.8013   12.233  -7.4301   11.251   27.053   11.444   20.906   9.7198 6.146774 15.01449 
1 1 1    0  -16   44 o   33.440   12.424   13.873   12.697   0.0000   0.0000   13.873   12.697  ?   ?    33.440   12.424 0.000000 12.42368 
1 1 1    0  -16   45 o   47.498   12.899   33.002   14.405   0.0000   0.0000   33.002   14.405  ?   ?    47.498   12.899 0.000000 12.89878 
1 1 1    0  -16   46 o   24.777   9.9924   5.6125   8.7409   14.461   12.702  -2.3480   12.047   32.877   12.383   23.117   10.489 9.759945 16.22793 
1 1 1    0  -15    1 o  465.496   11.501  2486.67  122.734  2518.67  174.300  2455.19  172.854  467.923   16.274  461.974   16.347 5.949341 23.06663 
1 1 1    0  -15    2 o  682.293   22.725  5366.72  354.944   0.0000   0.0000  5366.72  354.944  ?   ?   682.293   22.725 0.000000 22.72461 
1 1 1    0  -15    3 o  309.210   8.5308  1097.46   60.413  1079.72   85.951  1114.78   84.931  306.467   12.259  311.435   11.918 -4.967102 17.09720 
1 1 1    0  -15    4 o  224.332   7.1009  577.669   36.472  557.460   51.984  597.260   51.183  220.188   10.327  227.962   9.8172 -7.774078 14.24891 
1 1 1    0  -15    5 o  128.219   5.8664  188.889   17.198  169.464   24.590  207.489   24.062  121.225   8.9106  134.279   7.8508 -13.05475 11.87580 
1 1 1    0  -15    6 o  1027.52   23.565 12156.56  555.079 11569.22  785.441 12742.58  784.560  999.297   34.337  1049.33   32.655 -50.03406 47.38528 
1 1 1    0  -15    7 o  397.981   14.504  1820.86  132.110  1820.86  132.110   0.0000   0.0000  397.981   14.504  ?   ?  0.000000 14.50442 
1 1 1    0  -15    8 o  520.738   17.984  3119.48  214.359  3119.48  214.359   0.0000   0.0000  520.738   17.984  ?   ?  0.000000 17.98354 
1 1 1    0  -15    9 o  1184.30   27.051 16163.95  734.425 14547.68  1038.89 17778.63  1038.38  1119.04   40.564  1238.73   36.606 -119.6886 54.63948 
1 1 1    0  -15   10 o  861.778   19.903  8537.90  393.210  8303.94  556.318  8771.46  555.846  848.065   28.656  871.812   27.848 -23.74646 39.95845 
1 1 1    0  -15   11 o  1042.95   23.865 12523.22  570.580 12490.55  807.144 12555.86  806.700  1038.71   33.942  1041.45   33.834 -2.747437 47.92499 
1 1 1    0  -15   12 o  884.340   28.995  9035.39  587.029   0.0000   0.0000  9035.39  587.029  ?   ?   884.340   28.995 0.000000 28.99540 
1 1 1    0  -15   13 o  669.056   22.380  5159.14  342.778   0.0000   0.0000  5159.14  342.778  ?   ?   669.056   22.380 0.000000 22.38014 
1 1 1    0  -15   14 o  847.736   19.599  8267.54  380.892  8695.88  538.809  7839.68  538.516  867.558   27.125  823.337   28.575 44.22064 39.39899 
1 1 1    0  -15   15 o  511.587   12.487  3004.87  146.446  3025.32  207.206  2984.47  207.006  512.601   17.659  509.110   17.764 3.490295 25.04809 
1 1 1    0  -15   16 o  775.297   18.057  6916.98  320.928  6979.76  453.931  6854.23  453.789  776.876   25.523  769.789   25.751 7.086731 36.25646 
1 1 1    0  -15   17 o  197.446   6.8242  447.679   30.842  475.548   43.862  420.425   43.376  203.341   9.4352  191.129   9.9339 12.21280 13.70058 
1 1 1    0  -15   18 o  173.826   6.5079  347.070   25.888  339.031   36.688  355.042   36.533  171.602   9.3617  175.639   9.1045 -4.037415 13.05880 
1 1 1    0  -15   19 o  406.883   10.433  1903.20   97.232  1923.61  137.596  1882.84  137.417  408.470   14.718  404.090   14.860 4.379944 20.91492 
1 1 1    0  -15   20 f  431.897   15.528  2154.18  153.489  2154.18  153.489   0.0000   0.0000  431.897   15.528  ?   ?  0.000000 15.52767 
1 1 1    0  -15   21 o  297.689   11.930  1021.92   81.247  1021.92   81.247   0.0000   0.0000  297.689   11.930  ?   ?  0.000000 11.92955 
1 1 1    0  -15   22 o  215.699   7.0927  534.875   35.024  567.062   49.682  503.075   49.382  221.811   9.7947  208.827   10.348 12.98402 14.24812 
1 1 1    0  -15   23 o  254.358   10.936  746.833   63.617  746.833   63.617   0.0000   0.0000  254.358   10.936  ?   ?  0.000000 10.93561 
1 1 1    0  -15   24 o  119.684   6.0599  164.915   16.572  162.345   23.756  167.351   23.130  118.452   8.8117  120.321   8.4391 -1.868065 12.20098 
1 1 1    0  -15   26 o  176.266   6.5840  357.633   26.558  363.364   37.696  351.985   37.422  177.305   9.3069  174.486   9.3901 2.819016 13.22092 
1 1 1    0  -15   27 o   95.644   8.4379  106.231   18.311   0.0000   0.0000  106.231   18.311  ?   ?    95.644   8.4379 0.000000 8.437881 
1 1 1    0  -15   28 o  159.668   9.1217  295.283   33.249  295.283   33.249   0.0000   0.0000  159.668   9.1217  ?   ?  0.000000 9.121656 
1 1 1    0  -15   29 o  159.755   6.4196  294.192   23.463  328.085   33.406  261.194   32.961  168.340   8.6857  149.969   9.6385 18.37117 12.97472 
1 1 1    0  -15   30 o  232.346   7.3923  623.094   39.324  684.800   55.684  561.701   55.543  242.898   10.022  219.639   11.067 23.25943 14.93002 
1 1 1    0  -15   31 o  148.915   6.3753  255.870   21.713  253.036   30.568  258.756   30.849  147.587   9.0787  149.256   9.0586 -1.669357 12.82500 
1 1 1    0  -15   32 o   54.499   10.555   35.686   12.711   35.686   12.711   0.0000   0.0000   54.499   10.555  ?   ?  0.000000 10.55513 
1 1 1    0  -15   33 o  255.650   7.8118  756.868   45.729  783.083   64.483  730.347   64.859  258.806   10.893  249.710   11.360 9.096069 15.73861 
1 1 1    0  -15   34 o   59.789   7.3609   41.968   9.8763   47.438   14.046   36.618   13.890   63.036   10.058   54.932   11.404 8.104603 15.20517 
1 1 1    0  -15   35 o  122.403   6.5209  173.767   18.232  163.829   24.892  185.269   26.779  118.133   9.2655  125.636   9.3652 -7.503059 13.17407 
1 1 1    0  -15   36 o  100.584   9.9932  120.115   22.738   0.0000   0.0000  120.115   22.738  ?   ?   100.584   9.9932 0.000000 9.993192 
1 1 1    0  -15   37 o  123.783   6.5361  178.637   18.482  164.014   25.189  195.689   27.200  117.523   9.4286  128.490   9.2971 -10.96698 13.24144 
1 1 1    0  -15   38 o   27.532   9.8821   7.8502   7.9317  -1.8561   9.9318   24.941   13.179   22.629   9.9399   44.521   12.436 -21.89172 15.92070 
1 1 1    0  -15   39 o  106.468   6.8602  133.566   16.655  139.784   23.832  127.631   23.284  107.453   9.7820  102.499   10.038 4.954323 14.01583 
1 1 1    0  -15   40 o  105.693   6.8524  132.230   16.514  153.149   23.714  112.534   23.010  112.334   9.2915   95.317   10.716 17.01661 14.18316 
1 1 1    0  -15   41 o   81.891   7.3397   80.448   13.633   98.251   19.700   64.087   18.885   89.083   9.8088   70.379   12.144 18.70432 15.61050 
1 1 1    0  -15   42 o   40.956   13.380   22.388   14.450   22.388   14.450   0.0000   0.0000   40.956   13.380  ?   ?  0.000000 13.37987 
1 1 1    0  -15   43 o   99.980   7.1225  120.910   16.218  102.890   22.605  140.022   23.280   88.725   11.375  105.293   9.7555 -16.56793 14.98556 
1 1 1    0  -15   44 f   32.558   10.632   13.660   9.1240   7.2464   13.552   18.978   12.340   29.797   12.280   37.492   12.371 -7.694433 17.43083 
1 1 1    0  -15   46 o   18.766   8.8606  -8.3455   9.9830   0.0000   0.0000  -8.3455   9.9830  ?   ?    18.766   8.8606 0.000000 8.860588 
1 1 1    0  -15   47 o   45.520   10.543   28.703   10.786   22.555   15.055   35.185   15.459   38.597   13.640   47.894   13.502 -9.296791 19.19233 
1 1 1    0  -14    1 o  580.386   19.664  3882.52  261.252   0.0000   0.0000  3882.52  261.252  ?   ?   580.386   19.664 0.000000 19.66401 
1 1 1    0  -14    2 o  595.775   14.226  4077.98  194.298  3928.07  275.398  4226.54  274.166  583.619   20.617  605.557   19.776 -21.93817 28.56810 
1 1 1    0  -14    3 o  481.824   11.850  2665.25  130.888  2662.22  185.651  2668.24  184.560  480.865   16.867  481.424   16.748 -0.5591431 23.77010 
1 1 1    0  -14    4 f  632.008   14.957  4589.68  216.703  4667.56  306.974  4512.31  305.958  636.235   21.076  625.501   21.368 10.73431 30.01335 
1 1 1    0  -14    5 o  1063.65   24.357 13048.63  593.917 12971.65  840.382 13125.43  839.470  1056.58   34.743  1062.94   34.496 -6.352417 48.95982 
1 1 1    0  -14    6 o  498.834   12.191  2856.38  139.408  2940.70  197.560  2772.75  196.748  505.504   17.073  490.787   17.515 14.71661 24.45926 
1 1 1    0  -14    7 o  591.293   14.105  4014.76  191.199  4084.95  270.755  3944.95  270.039  595.583   19.858  585.235   20.158 10.34784 28.29660 
1 1 1    0  -14    8 o  283.916   11.510  926.497   74.762  926.497   74.762   0.0000   0.0000  283.916   11.510  ?   ?  0.000000 11.51043 
1 1 1    0  -14    9 o  1173.47   38.146 15980.07  1024.81 15980.07  1024.81   0.0000   0.0000  1173.47   38.146  ?   ?  0.000000 38.14607 
1 1 1    0  -14   10 o  1160.95   26.481 15530.48  704.775 15138.12  996.908 15922.52  996.497  1142.37   38.121  1171.97   37.137 -29.60632 53.21968 
1 1 1    0  -14   11 o  1176.57   26.833 15952.68  723.759 15222.63  1023.71 16682.29  1023.39  1145.28   39.048  1199.65   37.258 -54.36841 53.97101 
1 1 1    0  -14   12 o  337.912   9.0932  1310.58   70.376  1232.98   99.644  1387.81   99.410  327.487   13.300  347.530   12.498 -20.04239 18.25106 
1 1 1    0  -14   13 o  878.992   20.275  8885.34  408.547  8888.44  577.879  8882.25  577.666  877.218   28.775  876.912   28.775 0.3060913 40.69387 
1 1 1    0  -14   14 o  282.264   11.463  915.772   74.023   0.0000   0.0000  915.772   74.023  ?   ?   282.264   11.463 0.000000 11.46342 
1 1 1    0  -14   15 o  776.207   18.063  6927.25  321.415  6553.97  454.564  7300.48  454.537  753.246   26.365  795.349   24.960 -42.10291 36.30612 
1 1 1    0  -14   16 o  299.189   8.4172  1027.61   57.674  947.478   81.594  1107.63   81.534  287.005   12.431  310.431   11.477 -23.42557 16.91870 
1 1 1    0  -14   17 o  998.215   22.938 11494.92  524.896 11557.00  742.340 11432.86  742.291  997.181   32.517  991.731   32.695 5.450134 46.11172 
1 1 1    0  -14   18 o  434.385   10.960  2167.93  109.051  1965.98  154.153  2370.24  154.290  413.037   16.312  453.776   14.852 -40.73898 22.06076 
1 1 1    0  -14   19 o  294.884   8.3601  998.748   56.458  967.693   79.852  1029.79   79.834  289.940   12.040  299.152   11.664 -9.211700 16.76309 
1 1 1    0  -14   20 o  293.018   8.3323  986.447   55.913  981.062   79.084  991.828   79.062  291.868   11.844  293.476   11.776 -1.607697 16.70182 
1 1 1    0  -14   21 o  276.240   11.420  879.272   72.161  879.272   72.161   0.0000   0.0000  276.240   11.420  ?   ?  0.000000 11.41975 
1 1 1    0  -14   22 o  387.472   14.309  1734.89  126.886  1734.89  126.886   0.0000   0.0000  387.472   14.309  ?   ?  0.000000 14.30940 
1 1 1    0  -14   23 o  201.632   6.8716  467.413   31.716  488.294   44.865  446.555   44.841  205.809   9.5352  196.742   9.9747 9.066879 13.79907 
1 1 1    0  -14   24 o  502.773   17.675  2942.91  203.398  2942.91  203.398   0.0000   0.0000  502.773   17.675  ?   ?  0.000000 17.67470 
1 1 1    0  -14   25 o   72.295   6.0310   60.439   9.9043   59.770   14.691   60.997   13.410   71.473   9.1775   72.357   8.2309 -0.8833008 12.32775 
1 1 1    0  -14   26 o  258.772   11.041  774.597   65.348   0.0000   0.0000  774.597   65.348  ?   ?   258.772   11.041 0.000000 11.04116 
1 1 1    0  -14   27 o  416.427   15.253  2022.71  145.361   0.0000   0.0000  2022.71  145.361  ?   ?   416.427   15.253 0.000000 15.25260 
1 1 1    0  -14   28 o   70.256   6.0374   57.158   9.6295   62.165   13.692   52.257   13.546   72.973   8.3339   66.696   9.0962 6.277359 12.33668 
1 1 1    0  -14   29 o   31.168   8.2542   11.603   5.9902   6.8317   9.4736   14.781   7.7321   28.383   10.693   35.163   9.4079 -6.780312 14.24255 
1 1 1    0  -14   30 o   59.352   6.7213   41.076   8.9843   45.866   13.114   36.840   12.333   62.282   9.4843   55.576   10.050 6.705940 13.81860 
1 1 1    0  -14   31 o  167.507   6.4864  323.616   24.861  330.483   35.024  316.642   35.294  168.779   9.0856  165.135   9.3615 3.643845 13.04552 
1 1 1    0  -14   32 o  264.730   11.278  817.560   68.288  817.560   68.288   0.0000   0.0000  264.730   11.278  ?   ?  0.000000 11.27823 
1 1 1    0  -14   33 o  161.319   9.3897  303.060   34.574  303.060   34.574   0.0000   0.0000  161.319   9.3897  ?   ?  0.000000 9.389687 
1 1 1    0  -14   34 f   42.403   8.7852   21.620   8.2588   15.283   11.794   27.716   11.568   36.783   12.092   47.804   10.811 -11.02076 16.21995 
1 1 1    0  -14   35 o   66.415   6.9268   51.574   10.391   59.132   14.808   44.240   14.586   70.631   9.3766   60.555   10.908 10.07669 14.38432 
1 1 1    0  -14   36 o   83.617   6.8333   81.570   12.984   80.663   17.343   82.727   19.586   82.531   9.3302   83.248   10.496 -0.7168045 14.04342 
1 1 1    0  -14   37 o   93.261   10.102  103.887   21.254   0.0000   0.0000  103.887   21.254  ?   ?    93.261   10.102 0.000000 10.10247 
1 1 1    0  -14   38 o  168.007   6.7601  329.762   25.983  291.310   35.995  371.599   37.546  156.070   10.115  176.902   9.2909 -20.83244 13.73442 
1 1 1    0  -14   39 o  200.779   7.1579  473.809   32.893  446.282   45.867  502.955   47.197  192.180   10.450  204.385   10.104 -12.20529 14.53650 
1 1 1    0  -14   40 o   63.080   8.2434   48.074   11.636   66.975   16.851   30.851   16.086   73.686   10.253   48.512   13.806 25.17415 17.19678 
1 1 1    0  -14   41 o   54.566   8.8160   36.677   10.652   27.039   15.700   44.898   14.500   45.193   13.848   59.428   11.050 -14.23497 17.71613 
1 1 1    0  -14   42 o  110.092   6.8054  144.626   17.092  140.828   24.287  148.354   24.057  106.177   10.099  109.340   9.6982 -3.162857 14.00177 
1 1 1    0  -14   43 o  109.745   9.9953  151.990   24.871  151.990   24.871   0.0000   0.0000  109.745   9.9953  ?   ?  0.000000 9.995346 
1 1 1    0  -14   44 o   32.898   12.661   12.196   13.459   12.196   13.459   0.0000   0.0000   32.898   12.661  ?   ?  0.000000 12.66053 
1 1 1    0  -14   45 o   14.915   7.1978 -10.3231   7.3918  -2.5832   11.328 -16.0632   9.7550   22.820   10.280   16.253   7.9397 6.567341 12.98876 
1 1 1    0  -14   46 o   27.009   11.185   5.9494   11.317   0.0000   0.0000   5.9494   11.317  ?   ?    27.009   11.185 0.000000 11.18495 
1 1 1    0  -14   47 o   37.602   12.753   20.662   13.102   0.0000   0.0000   20.662   13.102  ?   ?    37.602   12.753 0.000000 12.75259 
1 1 1    0  -13    1 o  447.961   15.795  2311.06  161.954   0.0000   0.0000  2311.06  161.954  ?   ?   447.961   15.795 0.000000 15.79550 
1 1 1    0  -13    2 o   48.959   7.9340   28.203   8.6002   0.0000   0.0000   28.203   8.6002  ?   ?    48.959   7.9340 0.000000 7.933956 
1 1 1    0  -13    3 o  368.762   9.6142  1561.77   81.206  1659.27  115.338  1465.93  114.354  379.775   13.268  356.858   14.006 22.91629 19.29257 
1 1 1    0  -13    4 o  737.546   17.213  6260.40  291.034  6436.11  412.067  6085.51  411.102  745.996   24.127  725.198   24.765 20.79828 34.57455 
1 1 1    0  -13    5 o  348.792   9.2564  1397.00   73.948  1431.99  104.950  1362.50  104.210  352.826   12.998  344.125   13.234 8.701263 18.54965 
1 1 1    0  -13    6 o  594.810   14.189  4065.37  193.472  4091.67  273.959  4039.20  273.263  595.658   20.091  591.809   20.171 3.849609 28.47018 
1 1 1    0  -13    7 o  520.480   12.671  3110.71  151.192  2856.78  214.095  3363.33  213.541  497.897   18.791  540.514   17.256 -42.61633 25.51188 
1 1 1    0  -13    8 o  665.856   15.728  5094.69  240.077  4477.23  339.737  5710.56  339.302  622.747   23.842  703.949   21.049 -81.20215 31.80391 
1 1 1    0  -13    9 o  1070.60   34.914 13296.61  855.741 13296.61  855.741   0.0000   0.0000  1070.60   34.914  ?   ?  0.000000 34.91364 
1 1 1    0  -13   10 o  409.270   14.802  1925.90  138.649  1925.90  138.649   0.0000   0.0000  409.270   14.802  ?   ?  0.000000 14.80207 
1 1 1    0  -13   11 o  821.385   19.032  7754.62  358.366  7224.88  506.914  8283.90  506.698  791.080   27.996  847.529   26.110 -56.44897 38.28244 
1 1 1    0  -13   12 o  1229.28   28.015 17421.71  789.489 15441.15  1116.56 19401.88  1116.45  1152.29   42.341  1293.71   37.685 -141.4236 56.68239 
1 1 1    0  -13   13 o  399.134   10.249  1828.68   93.696  1676.00  132.520  1981.29  132.493  381.755   15.173  415.220   13.939 -33.46466 20.60360 
1 1 1    0  -13   14 o  559.089   13.450  3588.05  172.389  3722.24  243.885  3454.06  243.705  568.757   18.731  547.780   19.438 20.97754 26.99377 
1 1 1    0  -13   15 o  703.183   23.427  5700.77  377.118   0.0000   0.0000  5700.77  377.118  ?   ?   703.183   23.427 0.000000 23.42700 
1 1 1    0  -13   16 o  265.630   11.106  811.127   67.479   0.0000   0.0000  811.127   67.479  ?   ?   265.630   11.106 0.000000 11.10583 
1 1 1    0  -13   17 o  628.289   14.913  4535.56  214.790  4606.48  303.763  4464.65  303.755  632.096   20.992  622.219   21.327 9.876770 29.92484 
1 1 1    0  -13   18 o  729.416   17.071  6120.87  285.450  5824.83  403.628  6417.08  403.748  709.682   24.848  745.233   23.663 -35.55121 34.31258 
1 1 1    0  -13   19 o  645.234   15.290  4788.92  226.159  4934.39  319.833  4643.44  319.841  653.521   21.377  633.780   22.047 19.74127 30.70947 
1 1 1    0  -13   20 o  153.318   6.2763  270.087   22.013  279.739   31.182  260.500   31.080  155.863   8.7623  150.366   9.0583 5.497513 12.60278 
1 1 1    0  -13   21 o  333.688   9.0552  1279.73   69.205  1246.45   97.833  1313.07   97.908  328.844   13.003  337.578   12.674 -8.733551 18.15813 
1 1 1    0  -13   22 o  113.192   8.5049  147.999   21.908  147.999   21.908   0.0000   0.0000  113.192   8.5049  ?   ?  0.000000 8.504867 
1 1 1    0  -13   24 f  286.290   8.2232  942.921   53.913  970.514   76.269  915.363   76.220  289.949   11.497  281.517   11.837 8.432465 16.50139 
1 1 1    0  -13   25 o  595.002   20.525  4147.15  279.549   0.0000   0.0000  4147.15  279.549  ?   ?   595.002   20.525 0.000000 20.52536 
1 1 1    0  -13   26 o  190.125   6.7407  415.909   29.333  433.880   41.572  398.093   41.394  193.854   9.3826  185.611   9.7626 8.242920 13.54033 
1 1 1    0  -13   27 o   16.649   7.3435  -1.6842   5.4729   0.0000   0.0000  -1.6842   5.4729  ?   ?    16.649   7.3435 0.000000 7.343507 
1 1 1    0  -13   28 o  164.019   9.1216  311.240   34.162   0.0000   0.0000  311.240   34.162  ?   ?   164.019   9.1216 0.000000 9.121589 
1 1 1    0  -13   29 o  316.191   12.500  1163.26   90.428  1163.26   90.428   0.0000   0.0000  316.191   12.500  ?   ?  0.000000 12.50008 
1 1 1    0  -13   30 o  115.241   6.1204  153.203   16.111  159.680   22.667  146.590   22.904  117.320   8.4854  112.300   8.9713 5.019241 12.34847 
1 1 1    0  -13   31 o  113.378   6.1458  148.369   15.914  125.445   22.352  171.936   22.663  103.690   9.5090  121.772   8.1656 -18.08239 12.53388 
1 1 1    0  -13   32 o  101.374   6.4990  118.863   15.024  138.638   22.067  101.776   20.512  109.114   8.8990   93.216   9.7424 15.89823 13.19494 
1 1 1    0  -13   33 o  309.718   8.7288  1111.68   61.914  1173.00   87.395  1049.90   87.724  316.589   12.064  299.091   12.824 17.49841 17.60667 
1 1 1    0  -13   34 o   26.749   10.610   4.5591   9.6898   4.5591   9.6898   0.0000   0.0000   26.749   10.610  ?   ?  0.000000 10.61005 
1 1 1    0  -13   35 o  128.107   6.2861  189.912   18.404  178.016   25.978  201.898   26.078  123.332   9.2559  131.539   8.6968 -8.207001 12.70058 
1 1 1    0  -13   36 o  152.195   6.4713  268.444   22.527  272.699   31.781  264.147   31.935  152.579   9.1277  150.088   9.3278 2.491104 13.05076 
1 1 1    0  -13   37 o  107.054   6.4970  133.394   15.869  127.177   21.542  140.772   23.467  103.744   9.1517  109.070   9.4794 -5.326660 13.17615 
1 1 1    0  -13   38 o  126.439   9.5580  190.210   27.499   0.0000   0.0000  190.210   27.499  ?   ?   126.439   9.5580 0.000000 9.557974 
1 1 1    0  -13   39 o   49.454   10.910   30.523   12.037   30.523   12.037   0.0000   0.0000   49.454   10.910  ?   ?  0.000000 10.91023 
1 1 1    0  -13   40 o   65.615   9.7122   52.748   14.168   52.748   14.168   0.0000   0.0000   65.615   9.7122  ?   ?  0.000000 9.712198 
1 1 1    0  -13   41 o   55.363   8.8310   37.634   10.832   35.125   15.884   39.816   14.810   51.572   13.337   55.579   11.977 -4.006264 17.92517 
1 1 1    0  -13   42 o   22.339   9.5812   0.6176   8.7858   2.7681   12.287  -1.6322   12.567   27.055   11.458   25.088   11.094 1.966896 15.94880 
1 1 1    0  -13   43 o   64.261   8.1114   50.765   11.684   48.605   16.954   52.719   16.124   60.092   12.705   63.476   11.504 -3.384052 17.13939 
1 1 1    0  -13   44 o   31.324   12.324   9.9569   12.976   9.9569   12.976   0.0000   0.0000   31.324   12.324  ?   ?  0.000000 12.32378 
1 1 1    0  -13   45 o   40.520   12.743   22.887   13.198   0.0000   0.0000   22.887   13.198  ?   ?    40.520   12.743 0.000000 12.74262 
1 1 1    0  -13   46 o   63.502   8.1724   50.963   11.622   57.469   16.931   45.167   15.981   64.377   11.911   56.197   12.704 8.180195 17.41459 
1 1 1    0  -13   47 o   40.692   13.026   24.577   13.739   0.0000   0.0000   24.577   13.739  ?   ?    40.692   13.026 0.000000 13.02606 
1 1 1    0  -12    1 o  349.904   9.2633  1406.19   74.239  1430.19  105.564  1382.71  104.425  352.527   13.085  346.610   13.166 5.917603 18.56242 
1 1 1    0  -12    2 o  382.527   13.973  1684.53  122.330   0.0000   0.0000  1684.53  122.330  ?   ?   382.527   13.973 0.000000 13.97339 
1 1 1    0  -12    3 o  363.158   13.456  1517.97  111.833   0.0000   0.0000  1517.97  111.833  ?   ?   363.158   13.456 0.000000 13.45639 
1 1 1    0  -12    4 o  540.743   13.046  3360.34  161.724  3527.50  229.145  3194.44  228.281  553.072   18.097  526.129   18.958 26.94348 26.20904 
1 1 1    0  -12    5 o  149.904   6.0652  258.134   20.800  275.494   29.649  241.312   29.187  154.723   8.3905  144.741   8.8383 9.981339 12.18676 
1 1 1    0  -12    6 o  398.309   10.218  1822.45   93.222  1777.06  132.105  1867.48  131.567  392.853   14.695  402.789   14.271 -9.935150 20.48402 
1 1 1    0  -12    7 o  463.756   11.518  2469.64  122.457  2202.90  173.382  2735.15  172.978  437.157   17.335  487.448   15.499 -50.29099 23.25388 
1 1 1    0  -12    8 o  242.488   7.4056  675.072   41.119  624.467   58.289  725.198   58.013  232.981   10.944  251.171   10.096 -18.18988 14.88961 
1 1 1    0  -12    9 o  499.991   12.242  2870.14  140.319  2681.26  198.595  3058.44  198.287  482.471   17.987  515.488   16.802 -33.01733 24.61369 
1 1 1    0  -12   10 o  716.993   23.858  5930.86  391.599  5930.86  391.599   0.0000   0.0000  716.993   23.858  ?   ?  0.000000 23.85797 
1 1 1    0  -12   11 o  492.118   17.145  2786.12  193.128  2786.12  193.128   0.0000   0.0000  492.118   17.145  ?   ?  0.000000 17.14515 
1 1 1    0  -12   12 o  131.445   5.9384  198.500   17.848  202.473   25.277  194.551   25.205  132.609   8.3573  129.968   8.5063 2.641495 11.92483 
1 1 1    0  -12   13 o  1072.78   34.905 13323.42  857.288   0.0000   0.0000 13323.42  857.288  ?   ?   1072.78   34.905 0.000000 34.90548 
1 1 1    0  -12   14 o  564.807   13.567  3661.60  175.667  3624.34  248.445  3698.86  248.416  561.195   19.340  566.965   19.140 -5.770020 27.21033 
1 1 1    0  -12   15 o  863.416   19.936  8572.16  394.609  8040.54  558.020  9103.94  558.102  834.193   29.225  888.117   27.445 -53.92419 40.09166 
1 1 1    0  -12   16 o  183.391   9.3758  386.801   39.286   0.0000   0.0000  386.801   39.286  ?   ?   183.391   9.3758 0.000000 9.375775 
1 1 1    0  -12   17 o  226.755   10.246  591.165   53.125   0.0000   0.0000  591.165   53.125  ?   ?   226.755   10.246 0.000000 10.24632 
1 1 1    0  -12   18 o  498.479   12.226  2852.95  139.713  3056.92  197.613  2649.11  197.554  515.342   16.749  479.537   18.003 35.80484 24.58939 
1 1 1    0  -12   19 o  141.620   6.1901  230.446   20.048  208.961   28.195  252.417   28.512  134.632   9.1904  148.088   8.4336 -13.45549 12.47356 
1 1 1    0  -12   20 o  328.837   8.9600  1242.00   67.481  1297.90   95.423  1186.08   95.443  335.849   12.415  320.974   12.998 14.87497 17.97459 
1 1 1    0  -12   21 o  420.703   10.705  2034.87  103.155  2016.69  145.832  2053.08  145.934  418.168   15.238  421.950   15.111 -3.781860 21.46036 
1 1 1    0  -12   22 f  591.221   20.206  4054.02  273.455  4054.02  273.455   0.0000   0.0000  591.221   20.206  ?   ?  0.000000 20.20578 
1 1 1    0  -12   23 o  520.153   18.110  3137.60  215.622  3137.60  215.622   0.0000   0.0000  520.153   18.110  ?   ?  0.000000 18.11028 
1 1 1    0  -12   24 o  399.960   14.653  1851.26  134.129  1851.26  134.129   0.0000   0.0000  399.960   14.653  ?   ?  0.000000 14.65347 
1 1 1    0  -12   25 o  184.179   6.6581  390.115   28.066  404.745   39.775  375.607   39.607  187.316   9.2915  180.389   9.6125 6.926865 13.36912 
1 1 1    0  -12   26 o  350.469   9.3932  1415.45   75.400  1545.33  106.639  1285.60  106.625  365.396   12.750  332.897   14.003 32.49832 18.93808 
1 1 1    0  -12   27 o  140.090   6.1750  225.899   19.782  244.793   28.096  207.324   27.858  145.584   8.4548  133.848   9.1338 11.73570 12.44633 
1 1 1    0  -12   28 o  113.629   8.4775  149.556   21.924   0.0000   0.0000  149.556   21.924  ?   ?   113.629   8.4775 0.000000 8.477486 
1 1 1    0  -12   29 o  363.245   13.802  1537.84  114.722   0.0000   0.0000  1537.84  114.722  ?   ?   363.245   13.802 0.000000 13.80187 
1 1 1    0  -12   30 o   26.400   8.7989   7.5946   6.2386   9.8558   8.8200   5.3306   8.8254   30.509   10.461   26.555   10.243 3.954287 14.64098 
1 1 1    0  -12   31 o  406.465   10.544  1916.58   98.163  1964.59  138.759  1868.48  138.888  409.161   14.818  398.760   15.221 10.40140 21.24279 
1 1 1    0  -12   32 o  213.921   7.1527  528.123   35.028  536.132   49.521  520.105   49.552  214.822   10.084  211.533   10.249 3.288910 14.37784 
1 1 1    0  -12   33 o   63.132   6.6422   46.439   9.4692   46.102   13.061   46.812   13.748   62.394   9.4251   62.788   9.8772 -0.3943062 13.65253 
1 1 1    0  -12   34 o   73.613   6.5492   62.986   10.937   42.441   15.462   83.561   15.473   59.256   11.797   84.607   8.0752 -25.35079 14.29604 
1 1 1    0  -12   35 o   57.095   10.621   39.232   13.391   39.232   13.391   0.0000   0.0000   57.095   10.621  ?   ?  0.000000 10.62139 
1 1 1    0  -12   36 o  120.142   6.2495  167.218   17.153  155.419   24.179  179.174   24.338  115.085   9.2423  123.794   8.6303 -8.708626 12.64520 
1 1 1    0  -12   37 o  105.649   6.2464  129.672   15.061  133.206   21.311  126.146   21.288  106.391   8.8169  103.436   9.0692 2.954727 12.64863 
1 1 1    0  -12   38 o   96.175   6.5384  108.000   14.330  109.041   19.333  106.731   21.347   95.904   8.8950   94.463   10.010 1.441116 13.39096 
1 1 1    0  -12   39 o  186.403   10.121  415.944   43.088   0.0000   0.0000  415.944   43.088  ?   ?   186.403   10.121 0.000000 10.12142 
1 1 1    0  -12   40 o  129.530   9.0345  201.014   26.659  201.014   26.659   0.0000   0.0000  129.530   9.0345  ?   ?  0.000000 9.034477 
1 1 1    0  -12   41 o   14.258   6.7162  -5.9415   5.6737 -10.2643   6.6934   5.0934   10.694   14.121   6.8230   27.363   11.046 -13.24213 12.98371 
1 1 1    0  -12   42 o   28.444   10.366   8.6852   8.7701   12.858   13.025   5.2235   11.862   34.010   12.593   28.205   11.542 5.805357 17.08173 
1 1 1    0  -12   43 o   51.782   12.963   36.338   15.352   36.338   15.352   0.0000   0.0000   51.782   12.963  ?   ?  0.000000 12.96330 
1 1 1    0  -12   44 o   54.473   8.6251   37.135   10.412   28.645   15.102   44.829   14.376   45.358   13.514   58.450   11.135 -13.09194 17.51072 
1 1 1    0  -12   45 o   24.708   10.857   0.0001   11.857   0.0001   11.857   0.0000   0.0000   24.708   10.857  ?   ?  0.000000 10.85668 
1 1 1    0  -12   46 o   49.836   9.4763   32.469   10.431   36.841   15.147   28.526   14.385   50.556   12.998   44.285   13.188 6.271023 18.51692 
1 1 1    0  -12   47 o   41.355   10.403   23.404   9.8523   40.029   14.503   9.1576   13.426   52.970   12.196   30.075   12.290 22.89512 17.31398 
1 1 1    0  -11    1 o  405.399   10.334  1887.90   95.961  1891.55  136.268  1884.30  135.157  405.343   14.689  404.575   14.597 0.7676086 20.70815 
1 1 1    0  -11    2 o  735.784   17.189  6231.86  289.933  6265.10  410.564  6198.80  409.491  735.774   24.375  731.847   24.442 3.927002 34.51850 
1 1 1    0  -11    3 o  278.112   7.9645  888.114   50.726  940.255   72.128  837.087   71.353  285.944   11.024  269.730   11.566 16.21432 15.97834 
1 1 1    0  -11    4 o  766.787   25.429  6811.99  446.383   0.0000   0.0000  6811.99  446.383  ?   ?   766.787   25.429 0.000000 25.42931 
1 1 1    0  -11    5 o  115.676   8.0595  154.272   21.238   0.0000   0.0000  154.272   21.238  ?   ?   115.676   8.0595 0.000000 8.059457 
1 1 1    0  -11    6 o  700.263   16.449  5644.55  264.059  5516.75  373.703  5771.99  373.170  690.344   23.648  706.316   23.078 -15.97125 33.04286 
1 1 1    0  -11    7 o  252.126   7.5585  729.913   43.638  683.148   61.821  776.354   61.606  243.650   11.097  259.834   10.363 -16.18353 15.18364 
1 1 1    0  -11    8 o   53.398   5.6543   33.064   6.8165   35.170   9.8104   31.098   9.4782   54.785   8.0513   51.408   8.3273 3.377201 11.58307 
1 1 1    0  -11    9 o   60.085   5.6760   41.767   7.7256   39.618   10.971   43.881   10.880   58.156   8.4788   61.341   7.9222 -3.184860 11.60399 
1 1 1    0  -11   10 o  361.104   9.5191  1497.20   78.732  1259.51  111.322  1735.09  111.365  330.756   14.718  388.523   12.520 -57.76743 19.32308 
1 1 1    0  -11   11 o  600.143   14.310  4136.54  196.877  3758.57  278.417  4514.56  278.434  570.990   21.307  626.147   19.421 -55.15759 28.83023 
1 1 1    0  -11   12 o  690.129   23.022  5489.40  363.714  5489.40  363.714   0.0000   0.0000  690.129   23.022  ?   ?  0.000000 23.02180 
1 1 1    0  -11   13 o  922.461   21.214  9786.75  448.609  8820.20  634.354 10753.77  634.505  873.334   31.738  965.186   28.708 -91.85150 42.79538 
1 1 1    0  -11   14 o  248.310   7.5217  707.677   42.767  747.266   60.463  668.040   60.500  255.021   10.364  241.061   10.977 13.95961 15.09624 
1 1 1    0  -11   15 o  720.562   16.852  5964.08  278.371  5905.17  393.633  6023.02  393.720  715.805   24.022  722.959   23.788 -7.153137 33.80766 
1 1 1    0  -11   16 o  602.218   14.357  4163.94  198.202  4517.57  280.313  3810.39  280.286  626.521   19.541  575.117   21.296 51.40375 28.90255 
1 1 1    0  -11   17 o  1094.83   35.686 13910.25  894.474   0.0000   0.0000 13910.25  894.474  ?   ?   1094.83   35.686 0.000000 35.68642 
1 1 1    0  -11   18 o  452.288   16.038  2353.84  166.022   0.0000   0.0000  2353.84  166.022  ?   ?   452.288   16.038 0.000000 16.03756 
1 1 1    0  -11   19 o  464.744   11.547  2479.65  123.023  2590.76  173.984  2368.54  173.976  474.426   16.020  453.506   16.763 20.91962 23.18722 
1 1 1    0  -11   20 o  183.556   6.6619  386.951   27.986  379.048   39.561  394.869   39.597  181.480   9.5426  185.254   9.3540 -3.773239 13.36258 
1 1 1    0  -11   21 o  562.114   19.266  3650.55  247.893  3650.55  247.893   0.0000   0.0000  562.114   19.266  ?   ?  0.000000 19.26565 
1 1 1    0  -11   22 o  466.149   11.598  2498.53  123.940  2526.29  175.214  2470.73  175.342  467.723   16.366  462.503   16.564 5.220154 23.28587 
1 1 1    0  -11   23 o  179.207   6.6158  369.080   27.133  397.997   38.449  340.396   38.294  185.899   9.0493  171.815   9.7626 14.08394 13.31156 
1 1 1    0  -11   25 o  386.816   14.300  1732.16  126.591  1732.16  126.591   0.0000   0.0000  386.816   14.300  ?   ?  0.000000 14.30038 
1 1 1    0  -11   26 o  511.925   12.585  3027.45  147.693  3154.96  208.760  2899.67  208.981  520.416   17.523  498.521   18.317 21.89474 25.34942 
1 1 1    0  -11   27 o  228.055   7.2836  598.537   38.030  654.571   53.814  542.635   53.751  238.111   9.8801  216.592   10.860 21.51997 14.68188 
1 1 1    0  -11   28 f  117.915   6.1060  160.185   16.449  165.558   23.173  154.728   23.353  119.601   8.5073  115.550   8.8842 4.050293 12.30054 
1 1 1    0  -11   29 o   46.536   10.487   26.013   10.919   0.0000   0.0000   26.013   10.919  ?   ?    46.536   10.487 0.000000 10.48688 
1 1 1    0  -11   30 o  292.692   11.942  995.786   79.963   0.0000   0.0000  995.786   79.963  ?   ?   292.692   11.942 0.000000 11.94244 
1 1 1    0  -11   31 o  335.955   9.1877  1305.33   70.693  1390.69   99.982  1219.99   99.968  345.407   12.648  323.097   13.527 22.31073 18.51882 
1 1 1    0  -11   32 o  291.862   8.3779  984.553   55.997  992.107   79.012  976.930   79.372  291.782   11.837  289.478   11.986 2.304291 16.84600 
1 1 1    0  -11   33 o  112.424   6.1684  145.969   15.837  149.707   22.381  142.221   22.412  113.449   8.6714  110.512   8.9221 2.937073 12.44180 
1 1 1    0  -11   34 f  262.521   7.9023  797.513   47.503  792.171   66.967  802.923   67.394  260.378   11.246  262.145   11.241 -1.766418 15.90012 
1 1 1    0  -11   35 o   68.594   9.7392   55.774   14.885   55.774   14.885   0.0000   0.0000   68.594   9.7392  ?   ?  0.000000 9.739174 
1 1 1    0  -11   36 o   36.044   11.298   15.159   10.384   15.159   10.384   0.0000   0.0000   36.044   11.298  ?   ?  0.000000 11.29829 
1 1 1    0  -11   37 o  113.509   6.2172  149.493   16.116  137.274   22.740  161.824   22.844  107.947   9.2791  117.497   8.5392 -9.549217 12.61033 
1 1 1    0  -11   38 o  151.730   6.4533  267.738   22.396  278.199   31.615  257.201   31.730  153.631   9.0162  147.508   9.4327 6.123199 13.04866 
1 1 1    0  -11   39 o   64.542   7.2028   49.263   10.476   50.174   13.884   48.059   15.962   64.365   9.7116   62.294   11.604 2.071915 15.13187 
1 1 1    0  -11   40 o   15.067   7.4100 -18.0308   8.9459   0.0000   0.0000 -18.0308   8.9459  ?   ?    15.067   7.4100 0.000000 7.409962 
1 1 1    0  -11   41 o   97.073   6.3892  110.954   14.139  117.924   19.109  102.521   21.019   99.103   8.4928   91.448   10.200 7.654442 13.27261 
1 1 1    0  -11   42 o  103.976   8.8402  131.293   20.872  131.293   20.872   0.0000   0.0000  103.976   8.8402  ?   ?  0.000000 8.840231 
1 1 1    0  -11   43 o   38.931   10.214   19.511   9.2281   8.6599   13.746   28.415   12.451   31.433   12.581   46.429   11.704 -14.99539 17.18303 
1 1 1    0  -11   44 o   54.736   11.962   40.008   14.590   0.0000   0.0000   40.008   14.590  ?   ?    54.736   11.962 0.000000 11.96213 
1 1 1    0  -11   45 o   71.539   7.5132   62.628   12.138   64.669   17.607   60.779   16.756   70.047   11.353   68.043   11.126 2.004372 15.89581 
1 1 1    0  -11   46 o   67.142   11.978   61.675   17.761   61.675   17.761   0.0000   0.0000   67.142   11.978  ?   ?  0.000000 11.97848 
1 1 1    0  -11   47 o   34.452   12.787   15.837   13.445   15.837   13.445   0.0000   0.0000   34.452   12.787  ?   ?  0.000000 12.78726 
1 1 1    0  -10    1 o  841.868   19.549  8159.37  377.286  7476.63  534.120  8839.27  533.006  803.252   29.054  874.217   26.627 -70.96503 39.40962 
1 1 1    0  -10    2 o  492.875   12.062  2789.19  136.291  2842.13  193.217  2736.76  192.276  496.831   16.989  487.492   17.232 9.338898 24.19891 
1 1 1    0  -10    3 o  709.934   16.634  5796.31  270.715  5733.93  383.266  5858.42  382.433  704.493   23.765  712.180   23.456 -7.686890 33.39157 
1 1 1    0  -10    4 o  119.574   5.7306  164.332   15.663  171.023   22.337  157.859   21.968  121.835   8.0426  117.015   8.2421 4.820152 11.51595 
1 1 1    0  -10    5 o  485.856   16.942  2719.82  188.413   0.0000   0.0000  2719.82  188.413  ?   ?   485.856   16.942 0.000000 16.94217 
1 1 1    0  -10    6 o  287.796   11.540  952.765   75.983   0.0000   0.0000  952.765   75.983  ?   ?   287.796   11.540 0.000000 11.54022 
1 1 1    0  -10    7 o  575.093   13.789  3802.09  181.786  3831.68  257.229  3772.56  256.939  576.157   19.503  571.662   19.635 4.494263 27.67521 
1 1 1    0  -10    8 o  968.190   22.300 10827.47  494.947 10878.63  700.079 10776.35  699.842  966.239   31.648  961.611   31.791 4.627808 44.85815 
1 1 1    0  -10    9 o  657.751   15.535  4976.85  234.249  5053.20  331.355  4900.58  331.202  661.253   21.889  651.099   22.222 10.15491 31.19209 
1 1 1    0  -10   10 o   79.979   5.5593   73.704   10.129   77.521   14.425   69.992   14.227   81.837   7.7827   77.688   8.1074 4.148651 11.23840 
1 1 1    0  -10   11 o  257.704   7.6682  762.401   45.251  726.366   63.951  798.536   64.039  251.314   11.128  263.564   10.621 -12.24966 15.38269 
1 1 1    0  -10   12 o  830.374   19.227  7931.09  366.009  7939.10  517.577  7923.08  517.652  828.893   27.275  828.048   27.307 0.8452148 38.59566 
1 1 1    0  -10   13 o  591.156   20.041  4023.26  271.199  4023.26  271.199   0.0000   0.0000  591.156   20.041  ?   ?  0.000000 20.04079 
1 1 1    0  -10   14 f  849.244   27.891  8322.94  542.262  8322.94  542.262   0.0000   0.0000  849.244   27.891  ?   ?  0.000000 27.89120 
1 1 1    0  -10   15 o  874.947   20.179  8800.71  404.751  8606.98  572.296  8994.59  572.513  863.437   28.954  882.821   28.325 -19.38367 40.50492 
1 1 1    0  -10   16 f  337.074   9.0753  1304.09   70.063  1282.55   98.986  1325.72   99.183  334.040   12.951  339.637   12.761 -5.597534 18.18174 
1 1 1    0  -10   17 o  633.669   15.012  4611.20  218.080  4496.01  308.312  4726.54  308.510  624.712   21.561  640.623   21.036 -15.91107 30.12250 
1 1 1    0  -10   18 o  380.253   14.037  1662.66  122.153   0.0000   0.0000  1662.66  122.153  ?   ?   380.253   14.037 0.000000 14.03710 
1 1 1    0  -10   19 o  561.458   19.207  3632.01  246.847   0.0000   0.0000  3632.01  246.847  ?   ?   561.458   19.207 0.000000 19.20663 
1 1 1    0  -10   20 o  475.119   16.693  2600.00  181.538  2600.00  181.538   0.0000   0.0000  475.119   16.693  ?   ?  0.000000 16.69324 
1 1 1    0  -10   21 o  255.963   7.6884  752.368   45.063  737.890   63.596  766.968   63.862  253.240   10.981  258.205   10.813 -4.965179 15.41093 
1 1 1    0  -10   22 o  234.345   7.3594  630.813   39.487  689.360   55.926  572.608   55.762  244.781   9.9873  222.963   10.943 21.81778 14.81538 
1 1 1    0  -10   23 o  348.668   13.254  1401.94  105.749   0.0000   0.0000  1401.94  105.749  ?   ?   348.668   13.254 0.000000 13.25424 
1 1 1    0  -10   24 o  520.935   12.738  3127.05  152.120  3303.09  215.052  2950.75  215.209  533.838   17.597  504.184   18.652 29.65390 25.64235 
1 1 1    0  -10   25 o  158.285   9.0247  289.020   32.611  289.020   32.611   0.0000   0.0000  158.285   9.0247  ?   ?  0.000000 9.024652 
1 1 1    0  -10   26 o  154.151   8.9648  274.301   31.543  274.301   31.543   0.0000   0.0000  154.151   8.9648  ?   ?  0.000000 8.964840 
1 1 1    0  -10   27 o  335.404   9.1048  1296.11   69.942  1273.28   98.688  1319.14   99.139  331.549   13.010  337.522   12.836 -5.973480 18.27607 
1 1 1    0  -10   28 o  540.150   13.191  3379.96  163.342  3283.30  230.775  3477.01  231.227  529.019   19.060  544.754   18.543 -15.73407 26.59177 
1 1 1    0  -10   29 o  179.062   6.6184  369.180   27.121  352.979   38.155  385.725   38.558  174.650   9.5664  182.651   9.2387 -8.000885 13.29923 
1 1 1    0  -10   30 o  251.364   10.933  732.793   62.852   0.0000   0.0000  732.793   62.852  ?   ?   251.364   10.933 0.000000 10.93345 
1 1 1    0  -10   31 o   91.719   8.7407   97.974   18.156   0.0000   0.0000   97.974   18.156  ?   ?    91.719   8.7407 0.000000 8.740705 
1 1 1    0  -10   32 o   69.365   6.5305   55.877   10.262   54.949   14.543   56.798   14.483   68.275   9.5531   69.478   9.3287 -1.202637 13.35240 
1 1 1    0  -10   33 o   29.550   9.1018   10.093   6.7717   16.409   9.7913   4.3013   9.3754   37.216   10.827   26.292   10.434 10.92408 15.03666 
1 1 1    0  -10   34 o  233.572   7.4490  630.535   39.835  630.740   56.051  630.325   56.623  232.654   10.537  232.536   10.650 0.1177826 14.98163 
1 1 1    0  -10   35 o   54.915   7.2654   35.429   8.9222   44.930   12.743   26.294   12.496   61.545   9.3240   46.528   11.722 15.01670 14.97834 
1 1 1    0  -10   36 o  121.677   6.2427  171.347   17.355  192.439   24.562  150.317   24.525  128.488   8.3845  113.199   9.5396 15.28819 12.70053 
1 1 1    0  -10   37 o  118.394   8.8570  164.376   23.865  164.376   23.865   0.0000   0.0000  118.394   8.8570  ?   ?  0.000000 8.857048 
1 1 1    0  -10   38 o   93.151   8.9478  102.618   18.873  102.618   18.873   0.0000   0.0000   93.151   8.9478  ?   ?  0.000000 8.947791 
1 1 1    0  -10   39 o   24.540   8.6172   6.3294   6.0017  -2.4497   8.4819   15.133   8.4936   20.531   9.0947   35.223   10.035 -14.69151 13.54281 
1 1 1    0  -10   40 o   86.174   6.4537   87.158   12.656   88.359   16.960   85.648   19.014   85.951   8.7281   84.042   10.069 1.909416 13.32562 
1 1 1    0  -10   42 o   30.277   9.1441   11.234   6.8792   10.211   8.4601   13.231   11.818   29.782   10.244   33.933   12.076 -4.151699 15.83561 
1 1 1    0  -10   43 o   42.592   12.561   23.980   13.101   0.0000   0.0000   23.980   13.101  ?   ?    42.592   12.561 0.000000 12.56127 
1 1 1    0  -10   44 o   60.752   8.4134   45.650   11.403   57.374   16.039   33.668   16.215   66.725   10.859   49.232   13.810 17.49398 17.56793 
1 1 1    0  -10   45 o   53.430   8.7163   35.862   10.309   38.732   15.064   33.335   14.137   53.271   12.544   49.373   12.485 3.897984 17.69808 
1 1 1    0  -10   46 o   38.090   10.645   19.478   9.6533   20.322   13.741   18.656   13.564   38.367   13.059   37.107   12.960 1.259476 18.39875 
1 1 1    0  -10   47 o   45.103   13.399   30.037   14.863   30.037   14.863   0.0000   0.0000   45.103   13.399  ?   ?  0.000000 13.39946 
1 1 1    0  -10   48 o   26.529   10.915   5.8219   10.683   5.8219   10.683   0.0000   0.0000   26.529   10.915  ?   ?  0.000000 10.91521 
1 1 1    0   -9    1 o  194.830   9.4756  436.487   42.195  436.487   42.195   0.0000   0.0000  194.830   9.4756  ?   ?  0.000000 9.475611 
1 1 1    0   -9    2 o  812.812   18.805  7598.32  350.405  7896.93  496.006  7300.81  495.091  826.912   26.199  794.820   27.212 32.09235 37.77365 
1 1 1    0   -9    3 o  572.867   13.719  3768.65  180.171  3774.99  255.165  3762.35  254.436  572.481   19.471  571.525   19.448 0.9565430 27.52014 
1 1 1    0   -9    4 o  636.540   15.068  4655.34  219.870  4587.29  311.209  4723.15  310.677  630.726   21.555  640.070   21.202 -9.343872 30.23511 
1 1 1    0   -9    5 o  684.457   16.108  5385.60  252.745  4934.29  357.625  5835.96  357.248  653.573   23.909  711.280   21.936 -57.70673 32.44725 
1 1 1    0   -9    6 f  317.740   12.304  1161.13   89.454   0.0000   0.0000  1161.13   89.454  ?   ?   317.740   12.304 0.000000 12.30404 
1 1 1    0   -9    7 o  466.271   16.398  2504.64  175.009   0.0000   0.0000  2504.64  175.009  ?   ?   466.271   16.398 0.000000 16.39836 
1 1 1    0   -9    8 f  299.831   8.3827  1032.34   57.562  990.821   81.458  1073.75   81.352  293.435   12.136  305.534   11.636 -12.10001 16.81270 
1 1 1    0   -9    9 o  454.368   11.320  2371.10  117.912  2178.26  166.749  2563.95  166.755  434.665   16.766  471.832   15.438 -37.16696 22.79055 
1 1 1    0   -9   10 f   68.612   5.5850   54.342   8.7087   52.399   12.299   56.296   12.333   67.086   8.1655   69.608   7.8661 -2.522469 11.33806 
1 1 1    0   -9   11 f  964.044   22.187 10721.26  490.338 11022.96  693.414 10419.52  693.471  974.043   31.094  946.602   32.003 27.44147 44.62049 
1 1 1    0   -9   12 o  592.264   14.141  4029.39  191.996  3760.32  271.437  4298.80  271.610  571.062   20.769  610.855   19.421 -39.79211 28.43408 
1 1 1    0   -9   13 o  555.063   13.358  3537.09  169.977  3112.24  240.244  3962.94  240.525  519.741   20.202  586.886   17.898 -67.14441 26.99027 
1 1 1    0   -9   14 o  109.912   8.1867  139.311   20.480  139.311   20.480   0.0000   0.0000  109.912   8.1867  ?   ?  0.000000 8.186711 
1 1 1    0   -9   15 o  294.057   11.742  993.692   78.997  993.692   78.997   0.0000   0.0000  294.057   11.742  ?   ?  0.000000 11.74228 
1 1 1    0   -9   16 o  572.501   13.733  3762.04  180.232  3830.74  254.780  3693.23  254.994  576.996   19.289  566.491   19.665 10.50537 27.54581 
1 1 1    0   -9   17 o  115.864   5.8711  154.311   15.544  140.285   21.655  169.218   22.324  110.260   8.6360  121.203   8.0808 -10.94362 11.82706 
1 1 1    0   -9   18 o  1062.52   24.323 13007.51  592.461 13621.59  837.803 12393.25  837.931  1084.22   33.748  1033.56   35.417 50.65857 48.92174 
1 1 1    0   -9   20 o  300.946   11.986  1041.54   82.529   0.0000   0.0000  1041.54   82.529  ?   ?   300.946   11.986 0.000000 11.98641 
1 1 1    0   -9   21 o  670.475   15.822  5171.62  243.193  5119.91  343.821  5223.40  344.031  665.483   22.570  672.236   22.355 -6.753296 31.76716 
1 1 1    0   -9   22 o  335.209   12.879  1293.89   98.781   0.0000   0.0000  1293.89   98.781  ?   ?   335.209   12.879 0.000000 12.87860 
1 1 1    0   -9   23 o  496.071   12.202  2830.90  138.759  2802.27  196.112  2859.59  196.358  492.340   17.403  497.393   17.247 -5.053314 24.50129 
1 1 1    0   -9   24 o  377.893   9.8821  1642.80   85.535  1721.06  120.839  1564.22  121.092  386.162   13.672  367.988   14.382 18.17444 19.84340 
1 1 1    0   -9   25 o  136.264   6.1281  213.555   19.094  227.659   27.140  199.733   26.867  140.493   8.4661  131.508   8.9655 8.985458 12.33107 
1 1 1    0   -9   26 o  295.513   8.3867  1004.86   56.758  1032.49   80.135  977.052   80.401  299.006   11.713  290.785   12.088 8.221130 16.83200 
1 1 1    0   -9   27 f  151.880   8.9209  266.377   30.924  266.377   30.924   0.0000   0.0000  151.880   8.9209  ?   ?  0.000000 8.920869 
1 1 1    0   -9   28 o  206.034   6.9665  488.501   32.857  491.590   46.307  485.369   46.628  206.286   9.8203  204.951   9.9541 1.334274 13.98294 
1 1 1    0   -9   29 o  376.235   9.9089  1634.58   85.390  1668.81  120.673  1600.26  120.846  378.802   13.920  370.803   14.243 7.998779 19.91549 
1 1 1    0   -9   30 o  290.895   8.3455  976.089   55.596  1009.46   78.572  942.630   78.676  294.956   11.643  284.878   12.075 10.07758 16.77365 
1 1 1    0   -9   31 o  162.159   9.1984  304.650   34.054   0.0000   0.0000  304.650   34.054  ?   ?   162.159   9.1984 0.000000 9.198360 
1 1 1    0   -9   32 o  144.773   8.9676  243.071   29.616   0.0000   0.0000  243.071   29.616  ?   ?   144.773   8.9676 0.000000 8.967606 
1 1 1    0   -9   33 o  144.164   6.3057  239.723   20.789  237.289   29.317  242.184   29.485  142.969   8.9904  144.450   8.9478 -1.481094 12.68432 
1 1 1    0   -9   34 o  155.918   6.4207  280.566   22.901  277.608   32.282  283.563   32.492  154.549   9.1525  156.213   9.1128 -1.663757 12.91559 
1 1 1    0   -9   35 o   91.274   6.2658   96.473   13.031  130.320   18.561   63.576   18.299  105.906   7.6977   73.001   11.299 32.90508 13.67200 
1 1 1    0   -9   36 o  159.913   6.5024  295.736   23.788  305.609   33.557  285.765   33.725  161.891   9.0783  156.419   9.4491 5.472122 13.10350 
1 1 1    0   -9   37 o  284.413   8.3293  941.679   54.249  942.082   76.451  941.269   76.991  282.272   11.841  282.083   11.933 0.1890869 16.81066 
1 1 1    0   -9   38 o   84.780   9.0322   85.092   17.284   85.092   17.284   0.0000   0.0000   84.780   9.0322  ?   ?  0.000000 9.032212 
1 1 1    0   -9   39 o  135.178   8.9350  216.094   27.533  216.094   27.533   0.0000   0.0000  135.178   8.9350  ?   ?  0.000000 8.935047 
1 1 1    0   -9   40 o   81.764   6.1694   78.287   11.478   91.525   16.086   64.553   16.384   87.808   8.0820   72.894   10.073 14.91355 12.91479 
1 1 1    0   -9   41 o   82.531   8.8125   81.999   16.415   81.999   16.415   0.0000   0.0000   82.531   8.8125  ?   ?  0.000000 8.812504 
1 1 1    0   -9   42 o   62.307   11.122   48.995   15.303   0.0000   0.0000   48.995   15.303  ?   ?    62.307   11.122 0.000000 11.12157 
1 1 1    0   -9   43 o   16.353   7.3427  -2.2933   5.7276  -3.8536   6.6185   2.3602   11.430   16.833   7.6905   26.108   11.054 -9.274626 13.46582 
1 1 1    0   -9   44 o   53.193   7.4160   34.514   8.7977   34.051   11.443   35.183   13.758   51.617   10.032   51.500   11.893 0.1172142 15.55936 
1 1 1    0   -9   45 o   63.473   8.1311   49.704   11.560   41.109   17.662   56.146   15.290   53.995   14.113   66.096   10.437 -12.10138 17.55335 
1 1 1    0   -9   46 o   26.030   10.378   5.9367   9.3177   25.958   14.035  -9.8423   12.460   42.906   13.083   21.238   9.9880 21.66813 16.45942 
1 1 1    0   -9   47 o   24.298   9.4723   5.6761   7.6074   19.822   10.060 -13.2136   11.626   38.068   10.945   19.135   9.1806 18.93320 14.28581 
1 1 1    0   -9   48 o   18.947   8.7415  -4.8811   8.8428  -4.8811   8.8428   0.0000   0.0000   18.947   8.7415  ?   ?  0.000000 8.741477 
1 1 1    0   -8    1 o  670.927   22.437  5186.61  344.616  5186.61  344.616   0.0000   0.0000  670.927   22.437  ?   ?  0.000000 22.43737 
1 1 1    0   -8    2 o  1120.34   36.463 14560.22  935.235 14560.22  935.235   0.0000   0.0000  1120.34   36.463  ?   ?  0.000000 36.46294 
1 1 1    0   -8    3 o  860.962   19.919  8525.18  393.138  7710.28  556.258  9338.46  555.704  816.556   29.766  899.433   26.982 -82.87689 40.17477 
1 1 1    0   -8    4 o  845.018   19.547  8212.56  378.653  7872.00  535.715  8552.57  535.278  825.289   28.358  860.553   27.167 -35.26337 39.27129 
1 1 1    0   -8    5 o  576.086   13.800  3810.96  182.247  3667.70  257.887  3953.89  257.587  564.245   19.969  585.981   19.201 -21.73535 27.70251 
1 1 1    0   -8    6 o  310.008   8.5539  1103.26   60.733  1054.92   85.972  1151.42   85.806  302.874   12.408  316.490   11.847 -13.61591 17.15615 
1 1 1    0   -8    7 o  445.283   15.796  2282.26  160.984   0.0000   0.0000  2282.26  160.984  ?   ?   445.283   15.796 0.000000 15.79555 
1 1 1    0   -8    8 o  321.869   12.440  1191.80   91.621   0.0000   0.0000  1191.80   91.621  ?   ?   321.869   12.440 0.000000 12.44044 
1 1 1    0   -8    9 f  212.060   6.9287  516.371   33.638  555.273   47.597  477.556   47.544  219.748   9.4707  203.702   10.214 16.04625 13.92898 
1 1 1    0   -8   10 o  506.209   12.370  2944.09  143.545  2909.24  202.954  2978.98  203.054  502.287   17.653  508.314   17.451 -6.026733 24.82289 
1 1 1    0   -8   11 o  136.514   5.9507  214.125   18.578  201.562   26.175  226.877   26.372  132.253   8.6815  140.381   8.2309 -8.127701 11.96316 
1 1 1    0   -8   12 o  1064.10   24.380 13073.76  594.721 12041.48  840.933 14106.67  841.191  1016.20   36.156  1101.37   33.355 -85.17249 49.19158 
1 1 1    0   -8   13 o   64.363   5.6755   47.868   8.2884   49.010   11.697   46.715   11.746   64.874   8.0371   63.279   8.2967 1.595055 11.55118 
1 1 1    0   -8   14 o  1624.81   36.932 30601.20  1375.63 30405.93  1945.30 30796.52  1945.57  1609.49   52.794  1620.05   52.456 -10.55725 74.42343 
1 1 1    0   -8   15 o  758.308   25.085  6628.59  435.468  6628.59  435.468   0.0000   0.0000  758.308   25.085  ?   ?  0.000000 25.08475 
1 1 1    0   -8   16 o  616.918   20.801  4380.80  293.758  4380.80  293.758   0.0000   0.0000  616.918   20.801  ?   ?  0.000000 20.80103 
1 1 1    0   -8   17 o  506.395   12.371  2942.72  143.617  2891.03  202.957  2994.56  203.254  501.316   17.688  510.253   17.402 -8.936707 24.81283 
1 1 1    0   -8   18 o  1172.40   26.743 15848.61  718.766 15775.42  1016.38 15921.84  1016.60  1165.55   38.090  1171.02   37.919 -5.469482 53.74672 
1 1 1    0   -8   19 o  1366.73   44.527 21830.97  1393.25 21830.97  1393.25   0.0000   0.0000  1366.73   44.527  ?   ?  0.000000 44.52729 
1 1 1    0   -8   20 o  268.417   11.200  828.409   68.763   0.0000   0.0000  828.409   68.763  ?   ?   268.417   11.200 0.000000 11.19952 
1 1 1    0   -8   21 o  588.351   20.029  3993.75  269.747   0.0000   0.0000  3993.75  269.747  ?   ?   588.351   20.029 0.000000 20.02882 
1 1 1    0   -8   22 o  391.368   10.128  1759.94   90.790  1787.13  128.298  1732.66  128.494  393.919   14.231  387.829   14.478 6.090118 20.30085 
1 1 1    0   -8   23 o  282.895   8.1479  919.439   52.786  925.251   74.555  913.597   74.747  283.465   11.497  281.659   11.601 1.805511 16.33292 
1 1 1    0   -8   24 o  605.711   14.498  4230.31  201.313  4330.73  284.560  4129.69  284.839  610.785   20.351  596.229   20.872 14.55621 29.15141 
1 1 1    0   -8   25 o  460.324   11.500  2439.98  121.358  2533.40  171.458  2346.19  171.794  467.785   16.012  449.957   16.684 17.82861 23.12440 
1 1 1    0   -8   26 o  461.284   11.525  2452.39  121.878  2446.30  172.188  2458.50  172.536  459.148   16.385  460.295   16.377 -1.146820 23.16634 
1 1 1    0   -8   27 o  497.166   12.269  2853.95  139.831  2809.52  197.542  2898.56  197.959  491.105   17.575  498.945   17.333 -7.839355 24.68429 
1 1 1    0   -8   28 o  166.377   9.3313  319.817   35.448  319.817   35.448   0.0000   0.0000  166.377   9.3313  ?   ?  0.000000 9.331345 
1 1 1    0   -8   29 o  351.371   13.407  1433.80  107.794  1433.80  107.794   0.0000   0.0000  351.371   13.407  ?   ?  0.000000 13.40685 
1 1 1    0   -8   30 o  209.004   7.0154  503.128   33.565  488.484   47.333  517.941   47.605  205.406   10.083  211.572   9.8421 -6.165649 14.09004 
1 1 1    0   -8   31 o  214.926   7.1108  532.369   34.987  541.235   49.332  523.396   49.628  216.143   9.9830  212.490   10.218 3.653336 14.28511 
1 1 1    0   -8   32 o  326.790   12.845  1245.42   96.042   0.0000   0.0000  1245.42   96.042  ?   ?   326.790   12.845 0.000000 12.84517 
1 1 1    0   -8   33 o  166.857   9.3025  323.025   35.442   0.0000   0.0000  323.025   35.442  ?   ?   166.857   9.3025 0.000000 9.302488 
1 1 1    0   -8   34 o   81.806   6.2983   77.525   11.721   90.051   16.660   65.252   16.492   87.876   8.3711   74.377   9.9196 13.49937 12.97971 
1 1 1    0   -8   35 o   40.408   8.4375   19.592   7.5632   20.585   10.883   18.665   10.518   41.335   11.206   39.480   11.140 1.854866 15.80092 
1 1 1    0   -8   36 o  236.648   7.5166  648.528   40.726  654.443   57.347  642.510   57.846  236.539   10.603  234.280   10.800 2.258591 15.13435 
1 1 1    0   -8   37 o   35.461   8.9100   15.210   7.2332   25.291   10.543   6.2452   9.9420   45.611   10.325   28.169   10.871 17.44154 14.99219 
1 1 1    0   -8   38 o  153.471   6.4521  273.345   22.649  260.001   31.992  286.753   32.070  148.630   9.4381  156.303   8.9882 -7.672897 13.03326 
1 1 1    0   -8   39 o   96.449   8.9108  110.275   19.479  110.275   19.479   0.0000   0.0000   96.449   8.9108  ?   ?  0.000000 8.910771 
1 1 1    0   -8   40 o   96.445   8.8957  110.878   19.446  110.878   19.446   0.0000   0.0000   96.445   8.8957  ?   ?  0.000000 8.895665 
1 1 1    0   -8   41 o   41.569   7.5319   20.937   6.9133   19.639   9.6097   22.329   9.9531   39.622   10.437   42.231   10.360 -2.609467 14.70577 
1 1 1    0   -8   42 o   64.657   10.833   52.314   15.490   0.0000   0.0000   52.314   15.490  ?   ?    64.657   10.833 0.000000 10.83323 
1 1 1    0   -8   43 o   17.335   8.3742 -14.7085   10.071   0.0000   0.0000 -14.7085   10.071  ?   ?    17.335   8.3742 0.000000 8.374244 
1 1 1    0   -8   44 o   85.378   10.389   91.984   19.917   0.0000   0.0000   91.984   19.917  ?   ?    85.378   10.389 0.000000 10.38940 
1 1 1    0   -8   45 o   19.196   8.0166   1.4005   5.8836  -0.4021   6.8350   6.5573   11.560   19.140   8.3300   28.440   11.484 -9.299669 14.18667 
1 1 1    0   -8   46 o   19.678   8.7139  -1.3245   7.7799 -10.3551   11.174   7.1736   10.839   19.747   9.3389   28.062   11.192 -8.315535 14.57652 
1 1 1    0   -8   47 o   45.861   9.6556   27.652   9.8299   31.152   13.673   23.908   14.142   46.876   12.496   40.842   13.229 6.033745 18.19811 
1 1 1    0   -8   48 o   39.086   9.9335   20.482   8.9179   21.113   12.036   19.713   13.279   38.712   12.168   37.454   12.836 1.257500 17.68685 
1 1 1    0   -7    1 o  928.967   21.376  9925.12  455.224  9473.09  644.208 10375.97  643.361  905.346   31.085  947.905   29.643 -42.55933 42.95374 
1 1 1    0   -7    2 o  1008.59   23.082 11706.30  533.676 11928.44  755.052 11484.54  754.411  1015.64   32.471  996.380   33.074 19.26062 46.34929 
1 1 1    0   -7    3 o  1210.15   39.305 17001.70  1088.96 17001.70  1088.96   0.0000   0.0000  1210.15   39.305  ?   ?  0.000000 39.30547 
1 1 1    0   -7    4 o  709.617   16.614  5784.58  270.275  5620.99  382.394  5947.89  382.060  698.284   23.923  718.440   23.228 -20.15643 33.34470 
1 1 1    0   -7    5 o  288.428   8.1623  954.851   53.916  993.843   76.348  916.061   76.149  294.081   11.346  282.290   11.793 11.79068 16.36490 
1 1 1    0   -7    6 o  872.854   20.149  8765.20  403.175  8231.77  570.222  9298.44  570.128  843.585   29.532  897.106   27.756 -53.52087 40.52771 
1 1 1    0   -7    7 o  247.379   7.4752  702.489   42.343  639.550   59.860  765.523   59.905  235.803   11.105  258.096   10.145 -22.29301 15.04079 
1 1 1    0   -7    8 o  397.570   14.471  1818.61  131.673   0.0000   0.0000  1818.61  131.673  ?   ?   397.570   14.471 0.000000 14.47136 
1 1 1    0   -7    9 o  386.280   14.173  1717.45  125.293   0.0000   0.0000  1717.45  125.293  ?   ?   386.280   14.173 0.000000 14.17304 
1 1 1    0   -7   10 o  198.600   6.7316  452.922   30.603  466.448   43.198  439.292   43.362  201.376   9.3832  195.388   9.7112 5.988113 13.50378 
1 1 1    0   -7   11 o  282.303   8.0781  915.123   52.225  912.942   73.749  917.317   73.965  281.711   11.444  282.386   11.450 -0.6746826 16.18782 
1 1 1    0   -7   12 o  424.897   10.744  2073.89  104.568  1960.94  147.740  2187.28  148.024  412.644   15.646  435.941   14.833 -23.29703 21.55995 
1 1 1    0   -7   13 o  1015.68   23.295 11895.54  542.406 11454.28  766.919 12337.16  767.238  992.875   33.743  1030.97   32.503 -38.09460 46.85166 
1 1 1    0   -7   14 o  431.010   10.860  2132.92  107.218  1956.95  151.458  2309.69  151.801  412.412   16.051  448.213   14.794 -35.80072 21.82852 
1 1 1    0   -7   15 o  449.797   11.225  2321.20  115.740  2260.97  163.506  2381.69  163.857  443.410   16.112  455.142   15.728 -11.73193 22.51597 
1 1 1    0   -7   16 o  509.335   17.627  2983.61  205.502  2983.61  205.502   0.0000   0.0000  509.335   17.627  ?   ?  0.000000 17.62659 
1 1 1    0   -7   17 o  1197.96   38.894 16647.91  1066.72 16647.91  1066.72   0.0000   0.0000  1197.96   38.894  ?   ?  0.000000 38.89426 
1 1 1    0   -7   18 o  611.205   20.641  4301.29  288.791  4301.29  288.791   0.0000   0.0000  611.205   20.641  ?   ?  0.000000 20.64058 
1 1 1    0   -7   19 o  440.364   11.061  2226.58  111.577  2147.42  157.636  2306.06  157.952  432.056   15.943  447.803   15.409 -15.74731 22.17251 
1 1 1    0   -7   20 o  493.633   17.225  2805.04  194.628   0.0000   0.0000  2805.04  194.628  ?   ?   493.633   17.225 0.000000 17.22540 
1 1 1    0   -7   21 o  713.231   23.802  5878.65  388.624   0.0000   0.0000  5878.65  388.624  ?   ?   713.231   23.802 0.000000 23.80177 
1 1 1    0   -7   22 o  1036.85   34.117 12563.49  809.833   0.0000   0.0000 12563.49  809.833  ?   ?   1036.85   34.117 0.000000 34.11713 
1 1 1    0   -7   23 o  487.707   12.033  2734.62  134.532  2894.59  190.142  2574.27  190.373  500.822   16.584  472.057   17.623 28.76447 24.19912 
1 1 1    0   -7   24 o  704.482   16.602  5730.31  268.113  5726.65  378.984  5733.97  379.356  701.279   23.608  701.723   23.616 -0.4443970 33.39187 
1 1 1    0   -7   25 o  133.370   6.1259  204.565   18.680  196.598   26.304  212.671   26.531  130.500   8.8447  135.782   8.5672 -5.281616 12.31363 
1 1 1    0   -7   26 o  237.766   7.4302  650.036   40.450  695.220   57.141  604.648   57.269  245.569   10.172  228.878   10.947 16.69138 14.94329 
1 1 1    0   -7   27 o  224.868   7.2820  581.635   37.489  590.900   53.279  572.549   52.761  226.260   10.299  222.702   10.363 3.558014 14.61010 
1 1 1    0   -7   28 o  196.010   6.8999  442.045   30.956  476.311   44.129  408.846   43.436  203.139   9.5024  188.080   10.111 15.05954 13.87563 
1 1 1    0   -7   29 o  156.522   9.0050  283.160   32.175  283.160   32.175   0.0000   0.0000  156.522   9.0050  ?   ?  0.000000 9.004973 
1 1 1    0   -7   30 o  228.300   7.2999  600.351   38.156  582.925   53.736  618.072   54.188  224.377   10.476  231.104   10.254 -6.727371 14.65880 
1 1 1    0   -7   31 o  109.034   6.0522  137.101   15.068  136.684   21.309  137.518   21.310  108.525   8.6365  108.862   8.6091 -0.3368378 12.19448 
1 1 1    0   -7   32 o   30.319   8.9878   10.761   6.6932   11.930   9.2338   9.4665   9.7157   32.714   10.696   30.781   10.950 1.933304 15.30697 
1 1 1    0   -7   33 o  205.856   9.9920  491.827   47.013   0.0000   0.0000  491.827   47.013  ?   ?   205.856   9.9920 0.000000 9.992047 
1 1 1    0   -7   34 o  177.535   9.4785  366.076   38.437   0.0000   0.0000  366.076   38.437  ?   ?   177.535   9.4785 0.000000 9.478462 
1 1 1    0   -7   35 o   38.926   8.8159   18.237   7.6837   2.6700   10.583   35.594   11.174   26.418   10.866   54.686   9.2423 -28.26806 14.26496 
1 1 1    0   -7   36 o  215.259   7.1811  536.019   35.387  535.919   49.930  536.120   50.159  214.249   10.195  214.271   10.241 -0.2276611E-01 14.45068 
1 1 1    0   -7   37 o  159.030   6.4738  292.712   23.552  296.943   33.155  288.403   33.462  159.428   9.1094  157.037   9.3372 2.391434 13.04473 
1 1 1    0   -7   38 o   44.770   7.4828   23.893   7.4089   26.830   10.386   20.851   10.572   46.965   9.9563   41.309   10.977 5.656578 14.81991 
1 1 1    0   -7   39 o   61.063   9.4375   44.878   12.785   44.878   12.785   0.0000   0.0000   61.063   9.4375  ?   ?  0.000000 9.437470 
1 1 1    0   -7   40 o   63.961   9.6729   49.560   13.741   49.560   13.741   0.0000   0.0000   63.961   9.6729  ?   ?  0.000000 9.672938 
1 1 1    0   -7   42 o   50.263   7.1440   30.334   8.0001   36.424   11.586   24.784   11.060   54.252   9.6703   44.184   10.970 10.06790 14.62379 
1 1 1    0   -7   43 o   73.819   6.6093   64.795   11.066   58.105   14.725   73.478   16.775   68.509   9.6422   77.127   9.7019 -8.618690 13.67842 
1 1 1    0   -7   44 o   40.260   13.463   21.167   14.604   0.0000   0.0000   21.167   14.604  ?   ?    40.260   13.463 0.000000 13.46302 
1 1 1    0   -7   45 o   53.156   13.309   38.761   16.180   0.0000   0.0000   38.761   16.180  ?   ?    53.156   13.309 0.000000 13.30922 
1 1 1    0   -7   46 o   70.227   7.6821   60.556   12.166   58.218   16.112   63.657   18.556   66.711   10.912   68.786   12.215 -2.075150 16.37959 
1 1 1    0   -7   47 o   36.366   10.679   17.769   9.4860   16.913   12.643   18.872   14.349   35.592   12.506   37.228   13.300 -1.635849 18.25633 
1 1 1    0   -7   48 o   73.095   7.5393   66.255   12.452   84.615   16.579   42.495   18.861   81.399   9.0371   52.598   14.943 28.80049 17.46306 
1 1 1    0   -6    1 o  152.471   6.0367  266.955   21.058  303.342   30.017  231.689   29.551  162.439   8.0861  141.836   9.1369 20.60309 12.20117 
1 1 1    0   -6    2 o  660.774   15.561  5013.64  235.715  5019.38  333.603  5007.91  333.099  660.191   22.074  659.436   22.066 0.7545776 31.21104 
1 1 1    0   -6    3 o  1478.13   33.543 25252.35  1136.62 26220.80  1607.63 24284.37  1607.23  1499.64   46.820  1442.16   48.685 57.48181 67.54479 
1 1 1    0   -6    4 o  656.046   21.973  4956.48  330.000  4956.48  330.000   0.0000   0.0000  656.046   21.973  ?   ?  0.000000 21.97324 
1 1 1    0   -6    6 o  988.483   22.666 11247.34  513.630 11602.14  726.400 10892.58  726.366  1001.45   31.681  970.012   32.712 31.43341 45.53808 
1 1 1    0   -6    7 o  729.184   17.035  6110.66  284.757  5853.38  402.660  6368.07  402.754  712.214   24.699  743.102   23.673 -30.88776 34.21189 
1 1 1    0   -6    8 o  211.767   6.9178  514.830   33.539  522.420   47.372  507.203   47.490  213.163   9.7196  210.018   9.8917 3.145676 13.86783 
1 1 1    0   -6    9 o  273.755   11.244  861.781   70.414   0.0000   0.0000  861.781   70.414  ?   ?   273.755   11.244 0.000000 11.24408 
1 1 1    0   -6   10 o  798.443   26.454  7389.17  483.539   0.0000   0.0000  7389.17  483.539  ?   ?   798.443   26.454 0.000000 26.45381 
1 1 1    0   -6   11 o  471.974   11.680  2558.68  126.378  2667.25  178.604  2449.82  178.847  481.147   16.216  460.984   16.953 20.16251 23.45936 
1 1 1    0   -6   12 o  768.089   17.913  6793.50  315.409  6962.98  445.907  6623.79  446.203  775.496   25.115  756.149   25.779 19.34705 35.99062 
1 1 1    0   -6   13 o  770.328   17.936  6828.25  316.737  6577.37  447.762  7079.50  448.105  754.015   25.943  782.551   25.011 -28.53625 36.03553 
1 1 1    0   -6   14 f  214.201   6.9817  526.714   34.237  550.480   48.313  502.739   48.525  218.837   9.6542  209.080   10.154 9.757309 14.01126 
1 1 1    0   -6   15 f  573.615   13.747  3777.09  180.769  3625.58  255.474  3929.00  255.817  561.189   19.890  584.321   19.123 -23.13251 27.59165 
1 1 1    0   -6   16 o  639.974   15.133  4702.13  222.014  4434.91  313.789  4969.97  314.160  620.569   22.092  657.141   20.881 -36.57263 30.39862 
1 1 1    0   -6   17 o  1252.99   40.648 18224.87  1166.05 18224.87  1166.05   0.0000   0.0000  1252.99   40.648  ?   ?  0.000000 40.64838 
1 1 1    0   -6   18 o  949.529   31.030 10421.39  674.542 10421.39  674.542   0.0000   0.0000  949.529   31.030  ?   ?  0.000000 31.03025 
1 1 1    0   -6   19 o  521.727   18.026  3132.35  215.270   0.0000   0.0000  3132.35  215.270  ?   ?   521.727   18.026 0.000000 18.02579 
1 1 1    0   -6   20 o  657.726   15.528  4970.41  234.137  4857.16  330.977  5083.86  331.261  648.997   22.279  664.073   21.789 -15.07587 31.16314 
1 1 1    0   -6   21 o  887.142   20.490  9066.03  416.718  9036.48  589.194  9095.60  589.462  882.990   29.147  885.905   29.064 -2.914795 41.16180 
1 1 1    0   -6   22 f  843.183   27.884  8252.44  538.247   0.0000   0.0000  8252.44  538.247  ?   ?   843.183   27.884 0.000000 27.88421 
1 1 1    0   -6   23 o  290.239   11.758  969.752   78.072   0.0000   0.0000  969.752   78.072  ?   ?   290.239   11.758 0.000000 11.75814 
1 1 1    0   -6   24 o  244.894   7.5253  689.051   42.197  716.506   59.566  661.393   59.787  249.463   10.439  239.608   10.913 9.854752 15.10184 
1 1 1    0   -6   25 o  267.048   7.8854  819.726   48.221  848.779   68.057  790.437   68.333  271.392   10.962  261.823   11.412 9.568787 15.82381 
1 1 1    0   -6   26 o  218.697   7.1673  549.872   35.885  591.185   50.873  508.958   50.625  226.481   9.8217  210.017   10.549 16.46451 14.41336 
1 1 1    0   -6   27 o   87.963   6.2748   89.296   12.570  104.704   18.456   75.966   17.167   95.038   8.5630   80.702   9.4586 14.33585 12.75897 
1 1 1    0   -6   28 o  103.674   6.0359  123.849   14.283  126.754   20.366  121.036   20.037  104.614   8.5671  102.203   8.6328 2.410881 12.16228 
1 1 1    0   -6   29 o  154.843   6.3369  275.945   22.446  276.194   31.652  275.694   31.837  154.598   8.9694  154.449   9.0313 0.1490479 12.72846 
1 1 1    0   -6   30 o  383.238   14.267  1709.97  125.125  1709.97  125.125   0.0000   0.0000  383.238   14.267  ?   ?  0.000000 14.26708 
1 1 1    0   -6   31 o  376.976   14.132  1657.54  121.911  1657.54  121.911   0.0000   0.0000  376.976   14.132  ?   ?  0.000000 14.13189 
1 1 1    0   -6   32 o   64.508   6.5301   48.367   9.5240   35.302   13.967   59.723   13.021   54.157   11.599   71.524   8.0829 -17.36675 14.13752 
1 1 1    0   -6   33 o   79.585   6.2131   73.317   11.246   81.282   15.968   65.478   15.841   83.493   8.4590   74.667   9.4668 8.825874 12.69544 
1 1 1    0   -6   34 o  215.212   10.225  538.343   50.303   0.0000   0.0000  538.343   50.303  ?   ?   215.212   10.225 0.000000 10.22530 
1 1 1    0   -6   35 o  124.102   8.9179  179.259   25.202   0.0000   0.0000  179.259   25.202  ?   ?   124.102   8.9179 0.000000 8.917909 
1 1 1    0   -6   36 o  132.787   6.2244  203.733   18.895  197.918   26.613  209.644   26.830  130.314   8.9632  134.182   8.7704 -3.867813 12.54029 
1 1 1    0   -6   37 f  136.156   6.2479  214.485   19.450  193.323   27.321  236.231   27.695  128.503   9.3380  142.350   8.5258 -13.84732 12.64467 
1 1 1    0   -6   38 o  113.324   6.0966  148.922   15.780  137.743   22.158  160.426   22.478  108.228   9.0126  117.029   8.4351 -8.801163 12.34411 
1 1 1    0   -6   39 o  113.807   6.1583  150.608   16.007  153.831   22.313  147.190   22.975  114.265   8.5810  111.585   9.0596 2.680000 12.47835 
1 1 1    0   -6   40 o  113.158   6.2184  149.340   16.069  131.045   22.623  167.968   22.829  104.760   9.5242  119.202   8.4080 -14.44251 12.70450 
1 1 1    0   -6   41 o   95.927   8.9156  110.161   19.382  110.161   19.382   0.0000   0.0000   95.927   8.9156  ?   ?  0.000000 8.915550 
1 1 1    0   -6   42 o   60.525   9.3604   44.881   12.569   44.881   12.569   0.0000   0.0000   60.525   9.3604  ?   ?  0.000000 9.360423 
1 1 1    0   -6   43 o  121.698   6.2127  174.545   17.275  175.387   24.376  173.695   24.486  120.283   8.9033  119.632   8.9943 0.6506805 12.65568 
1 1 1    0   -6   44 o   19.825   8.0185   2.3812   5.6472   3.0517   6.5274   0.3859   11.260   21.486   8.6455   24.791   10.741 -3.305225 13.78825 
1 1 1    0   -6   45 o   30.708   11.853   9.5445   11.822   0.0000   0.0000   9.5445   11.822  ?   ?    30.708   11.853 0.000000 11.85286 
1 1 1    0   -6   46 f   24.154   10.464   0.8202   10.685   0.0000   0.0000   0.8202   10.685  ?   ?    24.154   10.464 0.000000 10.46422 
1 1 1    0   -6   47 f   33.808   9.9642   15.034   8.2459   12.572   10.995   18.199   12.466   31.928   11.611   36.672   12.439 -4.744692 17.01643 
1 1 1    0   -6   48 o   31.605   12.073   11.809   12.177   0.0000   0.0000   11.809   12.177  ?   ?    31.605   12.073 0.000000 12.07257 
1 1 1    0   -5    1 o  805.776   18.698  7461.33  345.398  6846.54  488.739  8074.76  488.195  770.190   27.726  836.943   25.474 -66.75323 37.65215 
1 1 1    0   -5    2 o  842.510   19.485  8158.98  376.327  7602.65  532.397  8714.52  532.018  811.463   28.665  869.245   26.730 -57.78241 39.19407 
1 1 1    0   -5    3 o  606.437   14.422  4221.90  200.494  4165.13  283.663  4278.57  283.419  601.516   20.601  609.699   20.306 -8.182739 28.92657 
1 1 1    0   -5    4 o  1041.36   23.821 12482.24  568.660 12299.03  804.273 12665.39  804.140  1030.89   34.079  1046.29   33.569 -15.40540 47.83617 
1 1 1    0   -5    5 o  704.060   23.424  5711.18  377.543  5711.18  377.543   0.0000   0.0000  704.060   23.424  ?   ?  0.000000 23.42405 
1 1 1    0   -5    6 o  725.472   24.079  6066.14  399.901  6066.14  399.901   0.0000   0.0000  725.472   24.079  ?   ?  0.000000 24.07880 
1 1 1    0   -5    7 o  306.566   8.4963  1078.73   59.653  1124.32   84.295  1032.98   84.431  312.790   11.777  299.759   12.313 13.03094 17.03806 
1 1 1    0   -5    8 o  257.604   7.6513  761.721   45.134  791.719   63.762  731.596   63.896  262.462   10.619  252.251   11.076 10.21075 15.34461 
1 1 1    0   -5    9 o  437.577   10.986  2199.03  110.114  2013.21  155.584  2385.51  155.866  418.168   16.261  455.395   14.950 -37.22644 22.08916 
1 1 1    0   -5   10 o  464.043   16.365  2480.22  173.812   0.0000   0.0000  2480.22  173.812  ?   ?   464.043   16.365 0.000000 16.36450 
1 1 1    0   -5   11 o  737.718   24.577  6301.55  415.062   0.0000   0.0000  6301.55  415.062  ?   ?   737.718   24.577 0.000000 24.57707 
1 1 1    0   -5   12 o  999.620   22.999 11543.06  527.050 11733.66  745.188 11352.28  745.534  1003.50   32.435  986.756   33.004 16.74347 46.27463 
1 1 1    0   -5   13 o  524.868   12.752  3164.29  153.440  3153.17  216.820  3175.45  217.175  523.081   18.109  524.933   18.074 -1.852112 25.58504 
1 1 1    0   -5   14 o  1073.17   24.560 13282.56  604.208 12902.55  854.295 13662.90  854.665  1053.65   35.419  1084.69   34.414 -31.04871 49.38449 
1 1 1    0   -5   15 o  159.041   6.2263  290.461   22.657  271.379   31.935  309.801   32.149  153.548   9.1133  164.129   8.5742 -10.58110 12.51281 
1 1 1    0   -5   16 o  924.420   30.227  9869.18  639.697  9869.18  639.697   0.0000   0.0000  924.420   30.227  ?   ?  0.000000 30.22665 
1 1 1    0   -5   17 o  548.893   13.234  3457.59  166.528  3231.48  235.332  3684.37  235.680  529.919   19.405  566.012   18.187 -36.09290 26.59531 
1 1 1    0   -5   18 o  828.440   27.252  7918.49  516.844  7918.49  516.844   0.0000   0.0000  828.440   27.252  ?   ?  0.000000 27.25152 
1 1 1    0   -5   20 o  829.253   19.211  7909.69  365.206  7946.77  516.353  7872.58  516.606  829.308   27.197  825.389   27.340 3.919189 38.56366 
1 1 1    0   -5   21 o  412.272   10.515  1951.94   99.297  1915.48  140.266  1988.56  140.589  407.996   15.022  415.741   14.775 -7.745880 21.07046 
1 1 1    0   -5   22 o  571.998   13.744  3760.28  180.219  3766.60  254.720  3753.94  255.018  571.383   19.475  570.411   19.531 0.9725952 27.58126 
1 1 1    0   -5   23 o  426.446   15.358  2096.30  149.895   0.0000   0.0000  2096.30  149.895  ?   ?   426.446   15.358 0.000000 15.35800 
1 1 1    0   -5   24 o  791.630   26.433  7311.52  479.016   0.0000   0.0000  7311.52  479.016  ?   ?   791.630   26.433 0.000000 26.43250 
1 1 1    0   -5   25 o  704.804   16.632  5741.27  268.729  5845.52  379.882  5636.85  380.198  707.928   23.440  694.926   23.901 13.00250 33.47692 
1 1 1    0   -5   26 o  381.190   9.9660  1672.71   87.014  1791.28  122.992  1553.90  123.122  393.747   13.646  366.464   14.685 27.28348 20.04701 
1 1 1    0   -5   27 o  191.706   6.7632  422.614   29.676  446.147   41.954  399.048   41.982  196.698   9.3308  185.931   9.8851 10.76740 13.59331 
1 1 1    0   -5   28 o  159.175   6.3528  291.467   23.135  277.568   32.619  305.535   32.817  155.012   9.2210  162.710   8.8311 -7.697540 12.76770 
1 1 1    0   -5   29 o  480.146   11.934  2664.53  131.356  2615.85  185.523  2713.46  186.009  473.380   17.124  482.280   16.850 -8.900055 24.02407 
1 1 1    0   -5   30 o  264.515   7.8727  806.115   47.686  806.268   67.362  805.962   67.513  263.860   11.162  263.803   11.189 0.5688477E-01 15.80441 
1 1 1    0   -5   31 o  139.152   8.8945  224.230   28.225  224.230   28.225   0.0000   0.0000  139.152   8.8945  ?   ?  0.000000 8.894520 
1 1 1    0   -5   32 o  151.758   8.9709  266.779   31.070  266.779   31.070   0.0000   0.0000  151.758   8.9709  ?   ?  0.000000 8.970888 
1 1 1    0   -5   33 o  114.601   6.0772  151.501   15.909  157.073   22.505  145.935   22.491  116.349   8.4963  112.070   8.8255 4.278450 12.25056 
1 1 1    0   -5   34 o  237.103   7.4762  648.993   40.586  628.333   57.194  669.949   57.602  232.409   10.764  240.084   10.491 -7.675674 15.03098 
1 1 1    0   -5   35 o  120.769   6.1666  168.423   17.016  166.836   23.799  170.083   24.339  119.755   8.7287  120.897   8.8431 -1.142189 12.42542 
1 1 1    0   -5   36 o   93.261   8.7460  101.670   18.480   0.0000   0.0000  101.670   18.480  ?   ?    93.261   8.7460 0.000000 8.746008 
1 1 1    0   -5   37 f  281.720   8.2548  921.743   53.255  926.003   75.214  917.461   75.413  280.521   11.722  279.167   11.810 1.353729 16.63986 
1 1 1    0   -5   38 o   30.329   10.648   9.6565   9.1637   9.6565   9.1637   0.0000   0.0000   30.329   10.648  ?   ?  0.000000 10.64804 
1 1 1    0   -5   39 o   60.428   6.6574   42.897   9.0696   42.025   13.060   43.709   12.605   58.928   10.027   60.297   9.4272 -1.369484 13.76242 
1 1 1    0   -5   40 o   40.395   10.392   20.162   9.6785   0.0000   0.0000   20.162   9.6785  ?   ?    40.395   10.392 0.000000 10.39224 
1 1 1    0   -5   41 o  103.752   8.7878  128.463   20.705   0.0000   0.0000  128.463   20.705  ?   ?   103.752   8.7878 0.000000 8.787753 
1 1 1    0   -5   42 o   20.625   8.5191   1.7709   6.5413   1.7709   6.5413   0.0000   0.0000   20.625   8.5191  ?   ?  0.000000 8.519053 
1 1 1    0   -5   43 o   59.354   9.8704   43.848   12.959   43.848   12.959   0.0000   0.0000   59.354   9.8704  ?   ?  0.000000 9.870409 
1 1 1    0   -5   44 o   46.589   7.8318   26.646   8.0681   24.517   10.904   29.222   11.993   43.495   10.946   47.426   11.210 -3.930218 15.66757 
1 1 1    0   -5   45 o   47.777   8.6970   28.542   9.1747   35.443   12.457   20.362   13.563   52.347   10.741   39.403   12.968 12.94384 16.83864 
1 1 1    0   -5   46 o   54.505   12.090   40.017   14.711   0.0000   0.0000   40.017   14.711  ?   ?    54.505   12.090 0.000000 12.08985 
1 1 1    0   -5   47 o   21.556   9.7232  -2.9243   10.174   0.0000   0.0000  -2.9243   10.174  ?   ?    21.556   9.7232 0.000000 9.723207 
1 1 1    0   -5   48 o   18.238   8.2593  -2.8685   7.4265  -7.3762   10.451   1.7284   10.554   19.878   9.2838   24.227   10.448 -4.348967 13.97646 
1 1 1    0   -4    1 o  358.503   9.4297  1475.16   77.431  1434.20  109.694  1515.83  109.314  353.229   13.572  363.188   13.151 -9.958557 18.89824 
1 1 1    0   -4    2 o  480.870   11.827  2653.21  130.373  2622.36  184.501  2683.98  184.249  477.514   16.881  483.119   16.661 -5.605347 23.71833 
1 1 1    0   -4    3 o  348.691   9.2601  1395.50   73.955  1259.19  104.640  1531.55  104.538  330.924   13.824  365.112   12.508 -34.18793 18.64264 
1 1 1    0   -4    4 o  245.037   7.4272  689.140   41.673  706.353   58.945  671.938   58.924  247.926   10.394  241.784   10.657 6.142258 14.88654 
1 1 1    0   -4    5 o  1093.95   24.980 13780.48  626.460 13637.11  885.907 13923.88  885.990  1085.10   35.662  1096.57   35.290 -11.47864 50.17199 
1 1 1    0   -4    6 o  1307.38   42.417 19872.18  1269.60 19872.18  1269.60   0.0000   0.0000  1307.38   42.417  ?   ?  0.000000 42.41714 
1 1 1    0   -4    7 o  303.553   11.952  1059.01   83.010  1059.01   83.010   0.0000   0.0000  303.553   11.952  ?   ?  0.000000 11.95211 
1 1 1    0   -4    8 o  764.977   17.814  6726.25  312.407  7006.02  441.684  6446.16  441.937  779.333   24.754  747.300   25.836 32.03271 35.78029 
1 1 1    0   -4    9 o  226.984   7.1537  591.451   37.178  580.514   52.474  602.475   52.681  224.695   10.214  228.925   10.063 -4.229416 14.33821 
1 1 1    0   -4   10 o  430.092   10.846  2124.70  106.852  2075.04  150.946  2174.58  151.276  424.564   15.535  434.680   15.204 -10.11551 21.73734 
1 1 1    0   -4   11 o  529.516   12.850  3221.58  155.980  3216.58  220.413  3226.59  220.765  528.155   18.232  528.977   18.232 -0.8219604 25.78403 
1 1 1    0   -4   12 f  759.516   25.255  6682.27  439.118   0.0000   0.0000  6682.27  439.118  ?   ?   759.516   25.255 0.000000 25.25511 
1 1 1    0   -4   13 o  925.687   21.344  9881.58  452.935  9865.19  640.363  9897.99  640.731  921.600   30.351  923.146   30.318 -1.545898 42.89945 
1 1 1    0   -4   14 o  798.561   18.554  7336.48  339.652  7468.44  480.175  7204.34  480.506  803.852   26.092  789.369   26.591 14.48260 37.25412 
1 1 1    0   -4   15 o  1002.60   32.725 11638.56  751.145 11638.56  751.145   0.0000   0.0000  1002.60   32.725  ?   ?  0.000000 32.72493 
1 1 1    0   -4   16 o  1052.18   24.060 12742.44  580.345 12564.35  820.571 12920.68  820.892  1042.00   34.399  1056.82   33.927 -14.82373 48.31501 
1 1 1    0   -4   17 o  1352.61   30.730 21106.97  952.877 20892.96  1347.41 21321.07  1347.73  1340.55   43.904  1354.42   43.462 -13.86914 61.77837 
1 1 1    0   -4   18 o  464.758   16.385  2483.73  174.299   0.0000   0.0000  2483.73  174.299  ?   ?   464.758   16.385 0.000000 16.38509 
1 1 1    0   -4   19 o  610.644   20.627  4293.56  288.333  4293.56  288.333   0.0000   0.0000  610.644   20.627  ?   ?  0.000000 20.62677 
1 1 1    0   -4   20 o  466.792   16.421  2506.81  175.442  2506.81  175.442   0.0000   0.0000  466.792   16.421  ?   ?  0.000000 16.42060 
1 1 1    0   -4   21 o  362.308   9.5537  1507.17   79.281  1475.00  111.951  1539.54  112.290  358.098   13.662  365.883   13.410 -7.785217 19.14397 
1 1 1    0   -4   22 o  419.463   10.657  2021.19  102.391  1883.05  144.625  2160.01  144.982  404.346   15.632  433.228   14.619 -28.88187 21.40261 
1 1 1    0   -4   23 o  493.560   12.137  2799.58  137.326  2837.92  194.042  2761.12  194.375  495.998   17.091  489.183   17.360 6.814789 24.36145 
1 1 1    0   -4   24 o  557.561   13.467  3578.35  172.135  3597.47  243.269  3559.18  243.601  557.558   19.061  554.544   19.191 3.014709 27.04817 
1 1 1    0   -4   25 o  129.660   8.6586  193.975   25.589   0.0000   0.0000  193.975   25.589  ?   ?   129.660   8.6586 0.000000 8.658564 
1 1 1    0   -4   26 o  493.490   12.172  2806.17  137.703  2814.10  194.579  2798.21  194.905  492.590   17.258  491.169   17.337 1.420929 24.46217 
1 1 1    0   -4   27 o  205.226   6.9384  484.301   32.596  485.927   46.075  482.671   46.121  205.245   9.8209  204.549   9.8647 0.6962128 13.91984 
1 1 1    0   -4   28 f  207.761   6.9675  496.498   33.138  511.908   46.732  480.913   46.997  210.622   9.7047  204.078   10.077 6.544067 13.99012 
1 1 1    0   -4   29 o  179.474   6.5920  370.620   27.076  379.889   38.207  361.269   38.376  181.381   9.2189  176.828   9.5018 4.553635 13.23902 
1 1 1    0   -4   30 o  157.883   6.3723  286.962   23.016  306.924   32.403  266.634   32.699  162.992   8.7035  151.775   9.4447 11.21768 12.84345 
1 1 1    0   -4   31 o  210.700   7.0299  511.375   33.908  496.186   47.848  526.699   48.060  206.998   10.114  213.336   9.8536 -6.338333 14.12028 
1 1 1    0   -4   32 o  296.875   11.998  1024.50   81.490  1024.50   81.490   0.0000   0.0000  296.875   11.998  ?   ?  0.000000 11.99843 
1 1 1    0   -4   33 o  138.530   8.9670  222.568   28.324  222.568   28.324   0.0000   0.0000  138.530   8.9670  ?   ?  0.000000 8.966982 
1 1 1    0   -4   34 f  240.463   7.5242  667.472   41.426  678.938   58.529  655.963   58.641  241.692   10.589  237.494   10.799 4.197983 15.12462 
1 1 1    0   -4   35 o  198.269   9.8336  457.128   44.556  457.128   44.556   0.0000   0.0000  198.269   9.8336  ?   ?  0.000000 9.833572 
1 1 1    0   -4   36 o   67.463   6.5026   52.963   9.9322   43.131   13.679   63.926   14.445   60.077   10.303   73.784   8.7073 -13.70758 13.48953 
1 1 1    0   -4   38 o  226.056   7.3713  593.535   38.149  576.014   53.775  611.285   54.127  221.125   10.640  227.952   10.385 -6.827713 14.86779 
1 1 1    0   -4   39 o  122.606   8.9631  177.203   25.018   0.0000   0.0000  177.203   25.018  ?   ?   122.606   8.9631 0.000000 8.963099 
1 1 1    0   -4   40 o  161.498   6.5687  304.057   24.268  299.664   34.246  308.488   34.396  158.914   9.4429  161.302   9.3417 -2.388107 13.28296 
1 1 1    0   -4   41 o  153.382   6.4750  275.082   22.716  272.802   31.953  277.412   32.301  151.201   9.2630  152.462   9.2858 -1.261551 13.11595 
1 1 1    0   -4   42 o  105.760   6.3683  131.386   15.368  124.081   20.827  140.118   22.771  101.531   9.0428  107.787   9.3065 -6.255440 12.97622 
1 1 1    0   -4   43 o   85.461   6.4055   86.342   12.458   84.496   16.842   88.572   18.513   83.354   8.9540   84.961   9.6775 -1.607567 13.18442 
1 1 1    0   -4   44 o   56.331   11.959   41.420   14.965   41.420   14.965   0.0000   0.0000   56.331   11.959  ?   ?  0.000000 11.95897 
1 1 1    0   -4   45 o   59.877   7.7246   43.724   10.356   44.735   14.939   42.789   14.370   58.560   11.539   57.362   11.330 1.197933 16.17132 
1 1 1    0   -4   46 o   30.529   9.5288   11.718   7.3941   13.283   10.845   10.359   10.108   32.910   11.581   30.217   11.110 2.692730 16.04860 
1 1 1    0   -4   47 o   68.733   11.207   62.675   17.051   0.0000   0.0000   62.675   17.051  ?   ?    68.733   11.207 0.000000 11.20687 
1 1 1    0   -4   48 f   62.068   11.795   52.495   16.170   0.0000   0.0000   52.495   16.170  ?   ?    62.068   11.795 0.000000 11.79501 
1 1 1    0   -3    1 o  333.292   8.9575  1274.94   68.378  1223.33   96.814  1326.31   96.589  326.232   12.971  339.744   12.422 -13.51193 17.96023 
1 1 1    0   -3    2 o  780.027   18.114  6990.96  323.910  7046.65  458.151  6935.31  458.005  781.776   25.598  775.534   25.797 6.242554 36.34256 
1 1 1    0   -3    3 o  599.178   14.272  4121.28  196.038  3698.61  277.240  4543.93  277.238  566.695   21.379  628.472   19.265 -61.77747 28.77881 
1 1 1    0   -3    4 o  546.680   13.177  3429.97  165.145  3125.84  233.500  3734.36  233.599  521.114   19.581  569.834   17.905 -48.72034 26.53255 
1 1 1    0   -3    5 o  896.610   20.645  9243.55  424.350  9105.61  600.027  9381.58  600.217  887.964   29.518  901.432   29.083 -13.46783 41.43825 
1 1 1    0   -3    6 o  787.205   18.274  7120.52  329.777  6991.35  466.262  7249.81  466.489  778.598   26.160  792.959   25.696 -14.36169 36.66905 
1 1 1    0   -3    7 o  875.266   28.695  8845.04  574.993  8845.04  574.993   0.0000   0.0000  875.266   28.695  ?   ?  0.000000 28.69530 
1 1 1    0   -3    8 o  1329.84   43.223 20608.09  1315.94 20608.09  1315.94   0.0000   0.0000  1329.84   43.223  ?   ?  0.000000 43.22288 
1 1 1    0   -3    9 o  952.561   21.893 10448.59  478.078 10340.44  675.919 10556.85  676.291  944.866   31.248  954.810   30.938 -9.943787 43.97266 
1 1 1    0   -3   10 o  211.274   6.9181  512.467   33.462  504.281   47.188  520.746   47.457  209.400   9.8577  212.806   9.7538 -3.405731 13.86759 
1 1 1    0   -3   11 o  551.600   13.312  3496.28  168.337  3599.18  237.889  3393.08  238.240  558.687   18.600  542.332   19.193 16.35547 26.72668 
1 1 1    0   -3   12 o  236.172   7.3127  640.459   39.544  614.291   55.765  666.928   56.085  231.068   10.555  240.814   10.182 -9.745911 14.66608 
1 1 1    0   -3   13 o  398.538   14.535  1828.23  132.576   0.0000   0.0000  1828.23  132.576  ?   ?   398.538   14.535 0.000000 14.53528 
1 1 1    0   -3   15 o  611.778   14.551  4297.89  204.076  4189.15  288.459  4406.85  288.756  603.044   20.897  618.606   20.390 -15.56219 29.19658 
1 1 1    0   -3   16 o  778.328   18.093  6960.13  322.834  6937.41  456.409  6982.88  456.703  775.709   25.701  778.261   25.633 -2.552368 36.29904 
1 1 1    0   -3   17 o  411.223   14.873  1943.76  139.980   0.0000   0.0000  1943.76  139.980  ?   ?   411.223   14.873 0.000000 14.87325 
1 1 1    0   -3   18 o  332.628   8.9910  1269.85   68.496  1211.73   96.727  1328.31   97.011  324.682   13.022  340.004   12.467 -15.32251 18.02779 
1 1 1    0   -3   19 o  727.133   16.999  6074.13  283.356  6027.78  400.560  6120.55  400.893  723.112   24.198  728.690   24.031 -5.577881 34.10343 
1 1 1    0   -3   20 o  911.861   21.005  9568.49  439.084  9593.72  620.820  9543.25  621.096  910.776   29.774  908.349   29.867 2.426514 42.17302 
1 1 1    0   -3   21 o  479.866   16.805  2650.66  184.584  2650.66  184.584   0.0000   0.0000  479.866   16.805  ?   ?  0.000000 16.80528 
1 1 1    0   -3   22 o  585.792   14.019  3943.56  188.266  3671.44  266.056  4216.48  266.441  563.996   20.612  604.725   19.244 -40.72900 28.19940 
1 1 1    0   -3   23 o  611.575   14.576  4303.03  204.357  4169.84  288.826  4436.54  289.182  600.484   21.014  619.571   20.388 -19.08691 29.27883 
1 1 1    0   -3   24 o  267.941   7.8799  824.774   48.349  806.171   68.195  843.576   68.559  264.584   11.269  270.685   11.072 -6.100861 15.79794 
1 1 1    0   -3   25 f  498.092   12.247  2855.93  139.842  2813.08  197.574  2898.96  197.961  492.940   17.512  500.482   17.280 -7.541748 24.60195 
1 1 1    0   -3   26 o  518.287   18.088  3117.89  214.582   0.0000   0.0000  3117.89  214.582  ?   ?   518.287   18.088 0.000000 18.08794 
1 1 1    0   -3   27 o  226.525   10.290  591.968   53.297   0.0000   0.0000  591.968   53.297  ?   ?   226.525   10.290 0.000000 10.29028 
1 1 1    0   -3   28 o  125.261   6.0785  180.589   17.403  192.205   24.747  169.226   24.477  129.001   8.4141  120.953   8.8898 8.048615 12.24032 
1 1 1    0   -3   29 o  387.752   10.103  1734.38   89.733  1823.42  126.797  1645.04  127.006  396.447   13.973  376.271   14.753 20.17609 20.31980 
1 1 1    0   -3   30 o  253.009   7.6812  737.281   44.500  760.822   62.801  713.541   63.066  256.445   10.706  248.246   11.110 8.199020 15.42893 
1 1 1    0   -3   31 o  137.807   6.1897  218.749   19.504  212.041   27.443  225.596   27.726  135.316   8.8961  139.621   8.7056 -4.305176 12.44704 
1 1 1    0   -3   32 o  237.082   7.4457  647.958   40.417  654.503   57.014  641.346   57.303  237.613   10.493  235.167   10.657 2.446671 14.95545 
1 1 1    0   -3   33 o  289.920   11.851  977.780   78.598  977.780   78.598   0.0000   0.0000  289.920   11.851  ?   ?  0.000000 11.85089 
1 1 1    0   -3   34 o  293.829   11.977  1006.29   80.508  1006.29   80.508   0.0000   0.0000  293.829   11.977  ?   ?  0.000000 11.97723 
1 1 1    0   -3   35 o  315.292   8.8142  1151.24   63.646  1119.29   89.870  1183.40   90.149  309.180   12.707  318.091   12.386 -8.910919 17.74480 
1 1 1    0   -3   36 o  155.799   9.0746  282.390   32.271  282.390   32.271   0.0000   0.0000  155.799   9.0746  ?   ?  0.000000 9.074614 
1 1 1    0   -3   37 o  125.399   6.1467  181.859   17.616  186.867   24.859  176.807   24.967  126.581   8.6180  123.037   8.9123 3.543983 12.39751 
1 1 1    0   -3   38 o  254.074   11.210  761.958   65.133   0.0000   0.0000  761.958   65.133  ?   ?   254.074   11.210 0.000000 11.21021 
1 1 1    0   -3   39 o   82.838   6.2842   79.986   11.845   87.810   16.740   72.141   16.762   86.222   8.5830   77.771   9.6058 8.451180 12.88174 
1 1 1    0   -3   40 o  158.230   6.5310  291.771   23.639  279.017   33.368  304.622   33.495  153.306   9.5417  160.431   9.1451 -7.125519 13.21653 
1 1 1    0   -3   41 o   46.367   7.3526   25.789   7.5549   35.053   10.717   16.640   10.651   53.709   9.0242   36.948   11.421 16.76101 14.55608 
1 1 1    0   -3   42 o   95.423   6.3463  106.986   13.804   76.639   18.824  142.286   20.302   78.886   10.684  109.271   8.1638 -30.38577 13.44568 
1 1 1    0   -3   43 o   35.963   9.8231   16.241   8.3257   22.852   12.099   10.296   11.474   42.138   11.967   31.564   11.794 10.57395 16.80211 
1 1 1    0   -3   44 o   54.247   8.1543   36.034   9.8271   36.927   14.264   35.227   13.558   53.140   11.994   52.039   11.655 1.100552 16.72453 
1 1 1    0   -3   45 o   34.427   12.201   14.275   12.052   14.275   12.052   0.0000   0.0000   34.427   12.201  ?   ?  0.000000 12.20063 
1 1 1    0   -3   46 o   69.324   6.9060   58.046   10.829   49.560   15.570   65.998   15.072   61.365   11.490   72.555   9.2736 -11.19009 14.76556 
1 1 1    0   -3   47 o   14.120   6.7957  -8.9175   6.4845   12.008   9.6045 -26.4461   8.7904   31.148   10.904   12.809   6.4562 18.33877 12.67177 
1 1 1    0   -3   48 f   36.769   13.188   18.126   14.122   0.0000   0.0000   18.126   14.122  ?   ?    36.769   13.188 0.000000 13.18769 
1 1 1    0   -2    2 o  702.540   16.455  5668.60  265.011  5949.39  374.794  5387.84  374.770  718.719   22.776  683.749   23.946 34.97058 33.04831 
1 1 1    0   -2    3 o  476.443   11.745  2604.54  128.277  2553.65  181.356  2655.50  181.467  471.216   16.816  480.563   16.497 -9.346375 23.55627 
1 1 1    0   -2    4 f  1287.55   29.269 19121.68  863.930 17956.48  1221.67 20287.31  1221.90  1242.52   42.954  1321.89   40.369 -79.37756 58.94672 
1 1 1    0   -2    5 o  155.124   6.1229  276.324   21.731  252.562   30.655  300.327   30.810  148.118   9.0716  161.612   8.3443 -13.49454 12.32565 
1 1 1    0   -2    6 o  1178.37   26.853 16000.24  725.398 15982.03  1025.71 16018.46  1026.03  1173.95   38.164  1175.30   38.132 -1.350098 53.94905 
1 1 1    0   -2    7 o  699.018   16.377  5611.78  262.439  5341.95  370.958  5882.15  371.332  680.850   23.804  714.656   22.694 -33.80585 32.88833 
1 1 1    0   -2    8 o  222.125   10.008  567.146   50.828  567.146   50.828   0.0000   0.0000  222.125   10.008  ?   ?  0.000000 10.00751 
1 1 1    0   -2    9 f  938.432   30.719 10193.49  659.972 10193.49  659.972   0.0000   0.0000  938.432   30.719  ?   ?  0.000000 30.71916 
1 1 1    0   -2   10 o  743.877   17.372  6364.12  296.253  6447.50  418.779  6280.59  419.151  747.100   24.485  737.274   24.835 9.826172 34.87506 
1 1 1    0   -2   11 o  337.654   9.0726  1309.25   70.163  1221.59   99.061  1397.49   99.390  325.789   13.292  348.575   12.458 -22.78629 18.21729 
1 1 1    0   -2   12 o   75.023   5.4899   64.888   9.3764   70.092   13.208   59.601   13.314   77.806   7.4975   71.599   8.2626 6.207481 11.15722 
1 1 1    0   -2   13 o  581.807   19.803  3905.42  263.745  3905.42  263.745   0.0000   0.0000  581.807   19.803  ?   ?  0.000000 19.80339 
1 1 1    0   -2   14 o  715.024   23.833  5903.97  390.120   0.0000   0.0000  5903.97  390.120  ?   ?   715.024   23.833 0.000000 23.83342 
1 1 1    0   -2   15 o  966.820   31.620 10819.25  699.874   0.0000   0.0000 10819.25  699.874  ?   ?   966.820   31.620 0.000000 31.61984 
1 1 1    0   -2   16 o  277.952   11.380  887.846   72.357   0.0000   0.0000  887.846   72.357  ?   ?   277.952   11.380 0.000000 11.37971 
1 1 1    0   -2   17 o  360.706   9.5162  1493.28   78.620  1483.75  111.057  1502.86  111.315  359.313   13.507  361.627   13.451 -2.314087 19.06196 
1 1 1    0   -2   18 o  305.183   8.4989  1068.92   59.402  1096.47   83.901  1041.23   84.113  308.909   11.870  300.992   12.216 7.916412 17.03274 
1 1 1    0   -2   19 o  664.466   15.662  5070.40  238.572  4997.03  337.226  5143.92  337.558  658.615   22.368  668.280   22.064 -9.665222 31.41879 
1 1 1    0   -2   20 o  1117.52   25.529 14397.34  654.009 13957.24  924.781 14837.68  925.037  1096.31   36.849  1130.83   35.728 -34.52185 51.32549 
1 1 1    0   -2   21 o  200.760   6.8267  462.743   31.373  437.677   44.106  488.413   44.635  195.057   9.8960  206.109   9.4720 -11.05180 13.69852 
1 1 1    0   -2   22 o  718.086   23.938  5961.35  393.515  5961.35  393.515   0.0000   0.0000  718.086   23.938  ?   ?  0.000000 23.93831 
1 1 1    0   -2   23 o  144.934   8.7538  241.966   28.949  241.966   28.949   0.0000   0.0000  144.934   8.7538  ?   ?  0.000000 8.753758 
1 1 1    0   -2   24 o  182.405   6.5990  382.238   27.549  390.528   38.885  373.885   39.035  184.176   9.2393  180.177   9.4839 3.998978 13.24041 
1 1 1    0   -2   25 o  294.637   8.3426  997.799   56.292  951.797   79.421  1044.24   79.799  287.319   12.085  301.041   11.585 -13.72214 16.74064 
1 1 1    0   -2   26 o  502.849   12.363  2913.63  142.516  2988.62  201.401  2838.42  201.697  507.707   17.330  494.608   17.818 13.09860 24.85516 
1 1 1    0   -2   27 o  606.435   20.815  4295.56  288.951   0.0000   0.0000  4295.56  288.951  ?   ?   606.435   20.815 0.000000 20.81540 
1 1 1    0   -2   28 o  358.442   13.562  1487.70  111.241   0.0000   0.0000  1487.70  111.241  ?   ?   358.442   13.562 0.000000 13.56222 
1 1 1    0   -2   29 o  163.458   6.3875  307.414   23.889  302.962   33.764  311.877   33.805  161.949   9.1313  164.339   9.0075 -2.389740 12.82638 
1 1 1    0   -2   30 o  290.698   8.3082  973.787   55.310  967.480   78.147  980.119   78.293  288.971   11.822  290.870   11.766 -1.898956 16.67883 
1 1 1    0   -2   31 o  424.522   10.854  2085.41  105.545  2078.45  149.195  2092.39  149.330  421.773   15.456  423.207   15.418 -1.433838 21.83145 
1 1 1    0   -2   32 o  184.445   6.6820  391.925   28.207  373.293   39.879  410.579   39.902  179.488   9.7283  188.355   9.2695 -8.866318 13.43739 
1 1 1    0   -2   33 o  100.321   5.9971  116.155   13.729  117.228   19.487  115.098   19.345  100.434   8.5450   99.508   8.5638 0.9258194 12.09771 
1 1 1    0   -2   34 o  231.436   10.473  622.255   55.420  622.255   55.420   0.0000   0.0000  231.436   10.473  ?   ?  0.000000 10.47278 
1 1 1    0   -2   35 o  100.421   8.5487  117.437   19.493  117.437   19.493   0.0000   0.0000  100.421   8.5487  ?   ?  0.000000 8.548736 
1 1 1    0   -2   36 o  137.442   8.8650  219.792   27.783  219.792   27.783   0.0000   0.0000  137.442   8.8650  ?   ?  0.000000 8.865003 
1 1 1    0   -2   37 o   32.562   8.4355   12.761   6.3470   8.9081   9.3798   16.015   8.6203   29.915   10.745   36.487   10.007 -6.571579 14.68354 
1 1 1    0   -2   38 o  187.399   6.8315  407.201   29.299  382.001   41.379  432.538   41.492  180.296   10.051  192.155   9.4481 -11.85883 13.79467 
1 1 1    0   -2   39 o  104.376   8.8573  128.507   20.994   0.0000   0.0000  128.507   20.994  ?   ?   104.376   8.8573 0.000000 8.857314 
1 1 1    0   -2   40 o   93.198   8.8675  103.136   18.718   0.0000   0.0000  103.136   18.718  ?   ?    93.198   8.8675 0.000000 8.867519 
1 1 1    0   -2   41 o  153.750   6.5551  276.405   23.051  264.620   32.181  288.824   33.035  148.841   9.4807  155.638   9.3013 -6.797485 13.28149 
1 1 1    0   -2   42 o  127.218   6.3851  189.826   18.562  170.577   25.851  210.312   26.669  118.906   9.5643  132.578   8.8250 -13.67206 13.01368 
1 1 1    0   -2   43 o   61.452   7.3334   45.285   10.127   53.825   15.125   38.344   13.635   65.732   10.381   54.917   11.210 10.81575 15.27900 
1 1 1    0   -2   44 o   55.118   7.4206   36.773   9.1384   32.141   13.140   41.112   12.717   49.658   11.731   57.152   10.074 -7.494644 15.46311 
1 1 1    0   -2   45 f   34.455   9.8227   15.090   8.1358   8.4259   11.717   21.295   11.306   30.010   11.739   40.340   11.604 -10.33010 16.50668 
1 1 1    0   -2   46 o   40.660   12.531   22.240   12.833   22.240   12.833   0.0000   0.0000   40.660   12.531  ?   ?  0.000000 12.53090 
1 1 1    0   -2   47 o   31.369   10.680   12.354   9.1898   12.354   9.1898   0.0000   0.0000   31.369   10.680  ?   ?  0.000000 10.67981 
1 1 1    0   -2   48 o   42.997   8.4095   23.536   7.9921   30.314   10.821   15.401   11.855   47.955   10.160   34.430   12.109 13.52468 15.80655 
1 1 1    0   -1    3 o  675.079   15.876  5233.37  245.701  5315.12  347.374  5151.52  347.573  679.354   22.335  668.753   22.704 10.60162 31.84902 
1 1 1    0   -1    4 o  189.912   6.5855  414.030   28.628  400.219   40.406  427.951   40.565  186.557   9.4790  192.946   9.1976 -6.388611 13.20780 
1 1 1    0   -1    5 o  653.144   15.408  4898.26  230.710  4770.21  326.129  5026.54  326.418  643.579   22.138  660.741   21.579 -17.16156 30.91483 
1 1 1    0   -1    6 o  769.719   17.903  6806.94  315.914  6848.64  446.606  6765.17  446.934  770.764   25.310  766.017   25.487 4.747131 35.91888 
1 1 1    0   -1    7 o  130.362   5.8477  195.232   17.431  188.892   24.555  201.672   24.749  128.064   8.4104  132.359   8.1968 -4.294464 11.74403 
1 1 1    0   -1    8 o  798.558   18.524  7329.48  339.103  7145.50  479.377  7513.76  479.752  786.884   26.613  807.058   25.964 -20.17426 37.18061 
1 1 1    0   -1    9 o  930.641   30.473 10022.21  649.251 10022.21  649.251   0.0000   0.0000  930.641   30.473  ?   ?  0.000000 30.47315 
1 1 1    0   -1   10 o  402.989   14.618  1868.30  134.826  1868.30  134.826   0.0000   0.0000  402.989   14.618  ?   ?  0.000000 14.61841 
1 1 1    0   -1   11 o  683.546   16.094  5374.72  252.191  5468.20  356.510  5281.08  356.796  687.901   22.638  675.914   23.060 11.98798 32.31499 
1 1 1    0   -1   12 o  935.095   30.784 10175.32  659.009 10175.32  659.009   0.0000   0.0000  935.095   30.784  ?   ?  0.000000 30.78424 
1 1 1    0   -1   13 o  1158.96   26.542 15545.39  705.175 15294.44  997.134 15796.47  997.404  1143.16   38.102  1162.18   37.486 -19.01306 53.45085 
1 1 1    0   -1   14 o  237.401   7.3430  647.007   39.915  620.084   56.347  674.123   56.550  232.202   10.613  242.158   10.210 -9.955414 14.72688 
1 1 1    0   -1   15 f  621.268   20.966  4446.03  298.174   0.0000   0.0000  4446.03  298.174  ?   ?   621.268   20.966 0.000000 20.96593 
1 1 1    0   -1   16 o  542.529   18.622  3386.07  231.263   0.0000   0.0000  3386.07  231.263  ?   ?   542.529   18.622 0.000000 18.62208 
1 1 1    0   -1   17 o  667.914   15.733  5121.90  240.893  5106.01  340.535  5137.81  340.813  665.947   22.338  668.027   22.286 -2.079529 31.55370 
1 1 1    0   -1   18 o  1151.30   26.247 15266.33  692.739 14890.57  979.554 15642.28  979.807  1133.53   37.749  1162.13   36.824 -28.59497 52.73516 
1 1 1    0   -1   19 o  206.460   6.8753  489.307   32.495  460.820   45.856  518.044   46.056  200.180   10.024  212.308   9.4868 -12.12790 13.80173 
1 1 1    0   -1   20 o  656.084   15.489  4944.30  232.962  4873.79  329.344  5014.92  329.572  650.304   22.124  659.711   21.822 -9.407471 31.07539 
1 1 1    0   -1   21 o  895.744   20.666  9238.30  424.366  9236.63  600.024  9239.98  600.263  893.158   29.345  893.318   29.351 -0.1605225 41.50437 
1 1 1    0   -1   22 o  1097.77   25.161 13927.61  633.205 13787.80  895.364 14067.50  895.610  1087.03   35.980  1098.20   35.621 -11.17334 50.63023 
1 1 1    0   -1   23 o  519.051   17.978  3108.89  213.599  3108.89  213.599   0.0000   0.0000  519.051   17.978  ?   ?  0.000000 17.97821 
1 1 1    0   -1   24 o  219.854   10.074  556.453   50.638  556.453   50.638   0.0000   0.0000  219.854   10.074  ?   ?  0.000000 10.07388 
1 1 1    0   -1   25 o  252.578   7.6287  733.107   44.121  738.626   62.307  727.556   62.487  253.211   10.758  251.290   10.873 1.921616 15.29586 
1 1 1    0   -1   26 o  226.774   7.2264  591.118   37.520  574.006   52.988  608.325   53.134  223.128   10.388  229.749   10.113 -6.621246 14.49755 
1 1 1    0   -1   27 o  229.911   7.2867  607.811   38.357  637.497   54.200  578.026   54.289  235.129   10.079  223.798   10.612 11.33125 14.63542 
1 1 1    0   -1   28 o  222.700   10.198  572.461   51.924   0.0000   0.0000  572.461   51.924  ?   ?   222.700   10.198 0.000000 10.19783 
1 1 1    0   -1   29 o  110.804   8.4251  142.086   21.240   0.0000   0.0000  142.086   21.240  ?   ?   110.804   8.4251 0.000000 8.425131 
1 1 1    0   -1   30 o   66.196   6.0218   50.759   9.0383   55.672   12.712   45.737   12.853   69.065   8.1883   62.326   9.2781 6.738907 12.37463 
1 1 1    0   -1   31 o  222.717   7.2076  571.361   36.751  580.376   51.978  562.349   51.971  223.932   10.152  220.385   10.315 3.547012 14.47273 
1 1 1    0   -1   32 o   48.895   6.8072   28.033   7.4236   24.424   10.761   31.310   10.254   45.058   10.597   51.348   9.0416 -6.289967 13.92995 
1 1 1    0   -1   33 o  216.239   7.1314  539.062   35.303  514.287   49.922  563.845   49.931  210.529   10.376  220.580   9.8994 -10.05104 14.34067 
1 1 1    0   -1   34 f  274.673   8.0855  871.413   50.856  853.783   71.975  888.991   71.869  270.779   11.622  276.409   11.366 -5.629730 16.25612 
1 1 1    0   -1   35 o  204.110   9.9796  484.374   46.554  484.374   46.554   0.0000   0.0000  204.110   9.9796  ?   ?  0.000000 9.979648 
1 1 1    0   -1   36 o  150.159   9.0259  262.306   30.926  262.306   30.926   0.0000   0.0000  150.159   9.0259  ?   ?  0.000000 9.025883 
1 1 1    0   -1   37 o   94.979   8.7398  105.611   18.816   0.0000   0.0000  105.611   18.816  ?   ?    94.979   8.7398 0.000000 8.739813 
1 1 1    0   -1   38 o   52.849   6.9954   32.902   8.2672   38.889   11.638   26.803   11.746   57.034   9.2151   46.817   11.112 10.21724 14.43576 
1 1 1    0   -1   39 o   98.072   6.1460  111.848   13.748  120.603   19.470  103.142   19.416  101.220   8.4684   93.330   9.1942 7.890182 12.49988 
1 1 1    0   -1   40 f  206.314   10.285  507.005   48.490   0.0000   0.0000  507.005   48.490  ?   ?   206.314   10.285 0.000000 10.28475 
1 1 1    0   -1   41 o   45.898   11.691   26.489   12.333   0.0000   0.0000   26.489   12.333  ?   ?    45.898   11.691 0.000000 11.69078 
1 1 1    0   -1   42 o   59.029   7.6404   41.740   10.097   54.146   14.722   30.723   13.873   66.449   9.9722   48.991   12.356 17.45732 15.87846 
1 1 1    0   -1   43 o   91.087   6.6259   98.129   13.741  103.878   19.718   92.700   19.160   92.302   9.4518   86.968   9.7796 5.334114 13.60064 
1 1 1    0   -1   44 f  116.526   6.5714  160.922   17.483  168.272   24.996  153.882   24.462  117.212   9.3806  111.868   9.6325 5.343925 13.44552 
1 1 1    0   -1   45 o   74.015   6.6706   65.474   11.197   62.016   16.024   68.773   15.652   70.128   10.272   74.445   9.3793 -4.316811 13.90988 
1 1 1    0   -1   46 o   65.058   7.1529   51.333   10.492   49.345   14.669   53.415   15.013   61.752   10.753   64.445   10.525 -2.692661 15.04658 
1 1 1    0   -1   47 o   49.659   11.379   33.172   12.676   33.172   12.676   0.0000   0.0000   49.659   11.379  ?   ?  0.000000 11.37945 
1 1 1    0   -1   48 o   45.574   11.113   28.031   11.505   28.031   11.505   0.0000   0.0000   45.574   11.113  ?   ?  0.000000 11.11329 
1 1 1    0    0    3 o  1158.10   37.621 15548.45  997.479   0.0000   0.0000 15548.45  997.479  ?   ?   1158.10   37.621 0.000000 37.62145 
1 1 1    0    0    4 o  687.468   16.140  5427.52  254.367  5333.38  359.640  5521.75  359.817  680.415   23.090  692.398   22.699 -11.98285 32.37920 
1 1 1    0    0    5 o  1123.65   25.635 14541.54  660.325 14131.53  933.731 14951.74  933.950  1104.26   36.937  1136.22   35.901 -31.96997 51.50960 
1 1 1    0    0    6 o  1015.25   23.249 11861.21  541.105 11820.83  765.119 11901.62  765.358  1010.97   33.058  1014.45   32.954 -3.480957 46.67775 
1 1 1    0    0    7 o  1117.16   25.500 14373.22  653.073 14448.45  923.463 14297.95  923.708  1116.87   36.115  1110.96   36.318 5.903076 51.21800 
1 1 1    0    0    8 o  762.309   17.754  6677.69  310.253  6727.35  438.641  6627.97  438.886  763.775   25.086  758.069   25.290 5.705688 35.62175 
1 1 1    0    0    9 f  863.912   19.952  8586.08  395.152  8274.83  558.696  8897.62  558.964  845.949   28.851  877.506   27.822 -31.55695 40.08060 
1 1 1    0    0   10 o  286.356   11.552  942.817   75.680  942.817   75.680   0.0000   0.0000  286.356   11.552  ?   ?  0.000000 11.55227 
1 1 1    0    0   11 o  920.059   30.275  9835.91  637.685  9835.91  637.685   0.0000   0.0000  920.059   30.275  ?   ?  0.000000 30.27493 
1 1 1    0    0   12 o  309.878   12.153  1104.75   86.168  1104.75   86.168   0.0000   0.0000  309.878   12.153  ?   ?  0.000000 12.15339 
1 1 1    0    0   13 o  200.973   6.7886  463.776   31.232  505.537   44.105  421.773   44.232  209.690   9.1974  191.426   10.115 18.26369 13.67153 
1 1 1    0    0   14 o  813.748   26.877  7658.16  500.692   0.0000   0.0000  7658.16  500.692  ?   ?   813.748   26.877 0.000000 26.87678 
1 1 1    0    0   15 o  711.075   16.654  5809.29  271.485  5651.19  383.812  5967.61  384.064  700.049   23.951  719.515   23.315 -19.46545 33.42553 
1 1 1    0    0   16 o  262.920   11.016  794.414   66.250   0.0000   0.0000  794.414   66.250  ?   ?   262.920   11.016 0.000000 11.01601 
1 1 1    0    0   17 o  560.775   19.154  3617.50  245.878   0.0000   0.0000  3617.50  245.878  ?   ?   560.775   19.154 0.000000 19.15444 
1 1 1    0    0   18 o  734.225   17.141  6191.81  288.513  5912.89  407.898  6471.07  408.141  716.260   24.879  749.517   23.784 -33.25745 34.41878 
1 1 1    0    0   19 o  1238.76   28.206 17697.23  801.001 17257.87  1132.70 18136.72  1132.88  1218.64   40.602  1249.74   39.593 -31.09302 56.71045 
1 1 1    0    0   20 o  337.995   9.0938  1311.35   70.398  1275.57   99.475  1347.26   99.640  333.088   13.053  342.359   12.718 -9.270996 18.22389 
1 1 1    0    0   21 o  738.951   17.266  6278.78  292.489  6248.11  413.559  6309.47  413.725  735.555   24.560  739.187   24.449 -3.631592 34.65465 
1 1 1    0    0   22 o  404.310   10.364  1877.58   95.981  1919.19  135.682  1835.90  135.794  408.365   14.517  399.356   14.859 9.008881 20.77292 
1 1 1    0    0   23 o   29.487   8.0785   10.290   5.6212   14.622   7.6535   5.2163   8.2829   35.082   9.3482   26.006   9.9513 9.076569 13.65343 
1 1 1    0    0   24 f  591.002   20.167  4044.95  272.826  4044.95  272.826   0.0000   0.0000  591.002   20.167  ?   ?  0.000000 20.16668 
1 1 1    0    0   25 o  356.076   13.424  1462.78  109.381  1462.78  109.381   0.0000   0.0000  356.076   13.424  ?   ?  0.000000 13.42383 
1 1 1    0    0   26 f  436.833   11.040  2197.86  110.466  2201.30  156.156  2194.41  156.288  436.119   15.644  435.424   15.683 0.6948547 22.15170 
1 1 1    0    0   27 o  278.184   8.0711  890.146   51.417  899.372   72.679  880.901   72.749  279.142   11.381  276.233   11.514 2.908508 16.18941 
1 1 1    0    0   28 o  387.172   10.081  1727.68   89.404  1694.10  126.415  1761.27  126.458  382.286   14.451  389.884   14.172 -7.597961 20.24050 
1 1 1    0    0   29 o  255.493   10.957  754.546   64.025   0.0000   0.0000  754.546   64.025  ?   ?   255.493   10.957 0.000000 10.95671 
1 1 1    0    0   30 o  181.564   9.3868  381.017   38.938   0.0000   0.0000  381.017   38.938  ?   ?   181.564   9.3868 0.000000 9.386813 
1 1 1    0    0   31 o  119.830   6.0405  165.454   16.540  159.717   23.357  171.224   23.425  117.389   8.7421  121.608   8.4555 -4.219231 12.16221 
1 1 1    0    0   32 o  359.858   9.6096  1496.86   79.204  1534.50  112.070  1459.31  111.953  362.890   13.495  353.729   13.833 9.161102 19.32500 
1 1 1    0    0   33 o   75.968   6.0833   66.795   10.506   71.025   14.656   62.324   15.067   78.036   8.3209   72.889   9.2231 5.147842 12.42188 
1 1 1    0    0   34 o  304.315   12.270  1079.81   85.423  1079.81   85.423   0.0000   0.0000  304.315   12.270  ?   ?  0.000000 12.26997 
1 1 1    0    0   35 o  124.622   6.1268  179.242   17.450  177.206   24.589  181.307   24.768  123.473   8.7435  124.908   8.7042 -1.435265 12.33745 
1 1 1    0    0   36 o  128.686   8.8117  192.758   25.838   0.0000   0.0000  192.758   25.838  ?   ?   128.686   8.8117 0.000000 8.811709 
1 1 1    0    0   37 o   92.458   8.7615  100.139   18.349  100.139   18.349   0.0000   0.0000   92.458   8.7615  ?   ?  0.000000 8.761490 
1 1 1    0    0   38 o  248.261   7.7355  716.498   43.971  751.673   62.336  681.662   62.035  252.630   10.788  240.247   11.295 12.38312 15.61952 
1 1 1    0    0   39 o   93.052   6.4204  100.870   13.612   92.606   18.537  110.541   20.052   88.356   9.2904   96.655   9.1591 -8.299004 13.04611 
1 1 1    0    0   40 f   62.359   6.6060   45.733   9.3001   55.060   12.472   34.052   13.957   68.070   8.1548   52.263   11.915 15.80762 14.43838 
1 1 1    0    0   41 o  122.531   9.0283  178.921   25.182   0.0000   0.0000  178.921   25.182  ?   ?   122.531   9.0283 0.000000 9.028322 
1 1 1    0    0   42 o   27.440   10.599   6.4729   9.4586   0.0000   0.0000   6.4729   9.4586  ?   ?    27.440   10.599 0.000000 10.59937 
1 1 1    0    0   43 o   63.581   7.3495   48.430   10.515   65.546   15.335   33.237   14.447   73.196   9.3520   50.551   12.530 22.64454 15.63525 
1 1 1    0    0   44 o   60.780   6.9665   44.313   9.5316   52.053   13.081   35.552   13.918   65.024   9.0177   52.241   11.889 12.78245 14.92235 
1 1 1    0    0   45 o   78.241   6.7222   73.130   11.940   85.426   16.873   60.796   16.900   83.345   8.9721   68.969   11.062 14.37514 14.24350 
1 1 1    0    0   46 o   60.315   7.2951   44.289   9.8821   52.966   13.864   35.327   14.089   64.721   9.6379   51.231   12.177 13.48979 15.52929 
1 1 1    0    0   47 o   32.984   8.9247   13.993   6.9109   10.992   9.3724   17.569   10.231   30.236   10.755   36.380   11.184 -6.143589 15.51619 
1 1 1    0    0   48 o   43.428   11.639   25.753   11.822   25.753   11.822   0.0000   0.0000   43.428   11.639  ?   ?  0.000000 11.63925 
1 1 1    0    1    3 o  392.749   10.130  1770.57   91.126  1719.40  128.945  1821.63  128.798  386.732   14.570  398.112   14.135 -11.38034 20.30014 
1 1 1    0    1    4 o  400.486   14.554  1843.68  133.400   0.0000   0.0000  1843.68  133.400  ?   ?   400.486   14.554 0.000000 14.55429 
1 1 1    0    1    5 o  171.827   6.3623  338.982   25.018  357.043   35.412  320.984   35.350  176.224   8.7935  167.034   9.2682 9.189728 12.77599 
1 1 1    0    1    6 o  571.126   13.704  3743.92  179.421  3820.32  253.742  3667.53  253.737  576.224   19.236  564.525   19.636 11.69897 27.48833 
1 1 1    0    1    7 o  1410.68   32.050 22982.03  1036.46 22391.82  1465.74 23572.30  1465.81  1386.15   46.191  1422.85   44.995 -36.70166 64.48360 
1 1 1    0    1    8 o  751.996   17.535  6498.08  302.283  6494.41  427.438  6501.76  427.549  750.429   24.881  750.855   24.873 -0.4262085 35.18135 
1 1 1    0    1    9 o  1408.50   32.066 22959.62  1035.40 22446.33  1464.19 23473.02  1464.35  1384.84   46.186  1416.84   45.142 -32.00183 64.58257 
1 1 1    0    1   10 o  241.845   7.4157  671.467   41.065  658.748   58.008  684.245   58.143  239.344   10.599  243.954   10.421 -4.609558 14.86324 
1 1 1    0    1   11 o  482.422   16.893  2681.46  186.531  2681.46  186.531   0.0000   0.0000  482.422   16.893  ?   ?  0.000000 16.89253 
1 1 1    0    1   12 o  832.056   27.511  8031.82  524.043  8031.82  524.043   0.0000   0.0000  832.056   27.511  ?   ?  0.000000 27.51141 
1 1 1    0    1   14 o   77.081   5.5125   68.473   9.6766   81.307   13.668   55.578   13.701   83.894   7.1759   69.041   8.8607 14.85337 11.40197 
1 1 1    0    1   15 f  772.730   17.977  6862.36  318.460  6677.69  450.292  7047.16  450.450  760.758   25.857  781.677   25.170 -20.91949 36.08502 
1 1 1    0    1   16 o  704.218   16.503  5695.08  266.419  5488.31  376.690  5902.03  376.858  690.206   23.843  715.902   22.993 -25.69653 33.12312 
1 1 1    0    1   17 o  141.205   8.5621  229.495   27.586   0.0000   0.0000  229.495   27.586  ?   ?   141.205   8.5621 0.000000 8.562077 
1 1 1    0    1   18 o  882.900   28.944  8996.92  585.027   0.0000   0.0000  8996.92  585.027  ?   ?   882.900   28.944 0.000000 28.94361 
1 1 1    0    1   19 o  635.810   15.058  4641.84  219.475  4511.31  310.337  4772.46  310.432  625.845   21.663  643.809   21.062 -17.96411 30.21413 
1 1 1    0    1   20 o   59.281   5.9061   40.693   7.9196   54.772   11.521   28.079   10.905   68.709   7.4323   48.571   10.122 20.13810 12.55774 
1 1 1    0    1   21 f  514.631   12.551  3040.88  148.066  3121.42  209.381  2960.32  209.414  520.685   17.567  506.991   18.047 13.69357 25.18468 
1 1 1    0    1   22 o  526.895   12.808  3189.19  154.711  3134.98  218.782  3243.42  218.806  521.475   18.330  530.479   18.019 -9.004150 25.70310 
1 1 1    0    1   23 o  326.094   8.8925  1221.48   66.414  1223.63   93.924  1219.34   93.924  326.029   12.590  325.454   12.613 0.5752869 17.82128 
1 1 1    0    1   24 o  132.244   6.0489  201.045   18.289  179.624   25.789  222.721   25.942  124.737   9.0808  139.048   8.1744 -14.31142 12.21809 
1 1 1    0    1   25 o  596.356   20.389  4129.96  278.333  4129.96  278.333   0.0000   0.0000  596.356   20.389  ?   ?  0.000000 20.38918 
1 1 1    0    1   26 o  340.313   13.033  1337.28  101.492  1337.28  101.492   0.0000   0.0000  340.313   13.033  ?   ?  0.000000 13.03346 
1 1 1    0    1   27 o  161.367   6.3333  299.423   23.383  311.085   33.132  287.850   33.005  164.241   8.8323  157.933   9.1554 6.307816 12.72125 
1 1 1    0    1   28 o  363.810   9.6353  1524.92   80.289  1449.87  113.551  1599.95  113.541  353.722   14.031  371.795   13.343 -18.07336 19.36255 
1 1 1    0    1   29 o  169.898   6.4712  332.114   25.158  317.273   35.590  346.936   35.567  165.701   9.4080  173.357   8.9803 -7.656174 13.00604 
1 1 1    0    1   30 o   96.856   8.4255  108.831   18.522   0.0000   0.0000  108.831   18.522  ?   ?    96.856   8.4255 0.000000 8.425540 
1 1 1    0    1   32 o  270.215   7.9946  842.130   49.468  821.812   70.057  862.334   69.861  266.050   11.514  272.634   11.202 -6.583893 16.06367 
1 1 1    0    1   33 f  324.935   12.806  1230.20   95.204  1230.20   95.204   0.0000   0.0000  324.935   12.806  ?   ?  0.000000 12.80592 
1 1 1    0    1   34 o  165.249   6.4986  314.864   24.570  308.472   34.863  321.172   34.634  163.041   9.3670  166.428   9.1124 -3.386826 13.06817 
1 1 1    0    1   35 o  129.761   8.7698  195.638   25.934   0.0000   0.0000  195.638   25.934  ?   ?   129.761   8.7698 0.000000 8.769846 
1 1 1    0    1   36 o  122.297   6.1536  172.790   17.197  191.945   24.465  154.084   24.177  128.505   8.3501  114.884   9.2583 13.62128 12.46753 
1 1 1    0    1   37 f   96.639   6.0957  108.164   13.436  125.815   19.126   90.970   18.877  103.869   8.0964   87.902   9.5197 15.96672 12.49704 
1 1 1    0    1   38 o  224.829   10.624  595.274   54.603  595.274   54.603   0.0000   0.0000  224.829   10.624  ?   ?  0.000000 10.62420 
1 1 1    0    1   39 o  167.633   9.5605  331.525   36.587  331.525   36.587   0.0000   0.0000  167.633   9.5605  ?   ?  0.000000 9.560462 
1 1 1    0    1   40 o   56.093   7.1894   37.285   9.0327   16.713   12.217   62.086   13.415   37.639   12.303   72.305   8.2400 -34.66525 14.80773 
1 1 1    0    1   41 o  219.758   7.4771  567.409   37.613  559.676   53.597  574.914   52.799  215.331   10.893  218.571   10.569 -3.239227 15.17746 
1 1 1    0    1   42 o  166.448   9.7139  333.856   36.905   0.0000   0.0000  333.856   36.905  ?   ?   166.448   9.7139 0.000000 9.713942 
1 1 1    0    1   43 o   55.221   10.905   38.551   13.315   0.0000   0.0000   38.551   13.315  ?   ?    55.221   10.905 0.000000 10.90532 
1 1 1    0    1   44 o   83.949   6.5918   83.734   12.584   92.157   17.810   75.337   17.784   86.766   9.0887   77.719   10.230 9.046135 13.68395 
1 1 1    0    1   45 o   88.441   6.4773   93.044   13.041  107.728   18.319   77.953   18.570   93.936   8.6021   78.581   10.577 15.35518 13.63346 
1 1 1    0    1   46 o   36.425   8.9244   16.926   7.3925   20.261   10.537   13.693   10.374   39.180   11.182   33.175   11.346 6.004803 15.92978 
1 1 1    0    1   47 o   54.051   7.5745   36.061   9.1282   32.337   13.042   39.637   12.781   48.818   11.788   55.026   10.515 -6.207733 15.79613 
1 1 1    0    2    3 o  1068.98   34.933 13228.83  854.904   0.0000   0.0000 13228.83  854.904  ?   ?   1068.98   34.933 0.000000 34.93255 
1 1 1    0    2    4 o  1504.10   34.190 26152.45  1178.88 25070.43  1667.41 27233.88  1666.96  1464.96   49.722  1528.10   47.644 -63.13562 68.86332 
1 1 1    0    2    5 o  947.648   30.968 10376.22  671.852   0.0000   0.0000 10376.22  671.852  ?   ?   947.648   30.968 0.000000 30.96782 
1 1 1    0    2    6 o  1273.89   41.339 18850.93  1205.65   0.0000   0.0000 18850.93  1205.65  ?   ?   1273.89   41.339 0.000000 41.33923 
1 1 1    0    2    7 o  1320.15   30.031 20112.11  908.849 19520.95  1285.34 20703.20  1285.27  1295.18   43.351  1334.44   42.067 -39.26611 60.40644 
1 1 1    0    2    8 o  674.578   15.886  5227.01  245.662  5194.56  347.419  5259.46  347.418  671.378   22.605  675.587   22.463 -4.208496 31.86843 
1 1 1    0    2    9 o  1268.18   28.923 18586.08  840.846 18995.74  1189.11 18176.38  1189.16  1276.38   40.691  1248.03   41.622 28.34814 58.20803 
1 1 1    0    2   10 o  718.874   23.958  5970.82  394.274  5970.82  394.274   0.0000   0.0000  718.874   23.958  ?   ?  0.000000 23.95816 
1 1 1    0    2   11 o  167.137   6.3199  320.833   24.171  347.464   34.164  294.140   34.203  173.806   8.6011  159.819   9.3767 13.98637 12.72399 
1 1 1    0    2   12 o  513.129   17.800  3035.34  209.071   0.0000   0.0000  3035.34  209.071  ?   ?   513.129   17.800 0.000000 17.80025 
1 1 1    0    2   13 o  374.748   13.873  1615.79  118.972  1615.79  118.972   0.0000   0.0000  374.748   13.873  ?   ?  0.000000 13.87254 
1 1 1    0    2   14 o  710.614   23.675  5826.60  385.136  5826.60  385.136   0.0000   0.0000  710.614   23.675  ?   ?  0.000000 23.67488 
1 1 1    0    2   15 o  364.142   9.5817  1522.03   79.916  1518.20  112.992  1525.86  113.045  363.425   13.586  364.344   13.558 -0.9187622 19.19395 
1 1 1    0    2   16 o  511.108   12.468  2997.44  146.092  2928.38  206.580  3066.54  206.631  504.592   17.887  516.411   17.479 -11.81940 25.00943 
1 1 1    0    2   17 o  220.501   7.0841  558.059   35.763  585.007   50.583  531.126   50.569  225.632   9.8027  214.940   10.293 10.69191 14.21394 
1 1 1    0    2   18 o  250.094   10.699  718.821   61.196   0.0000   0.0000  718.821   61.196  ?   ?   250.094   10.699 0.000000 10.69853 
1 1 1    0    2   19 o  775.679   25.640  6939.83  455.301   0.0000   0.0000  6939.83  455.301  ?   ?   775.679   25.640 0.000000 25.63982 
1 1 1    0    2   20 o  1105.85   25.280 14099.30  640.866 14462.04  906.399 13736.69  906.244  1116.30   35.464  1087.56   36.401 28.74243 50.82044 
1 1 1    0    2   21 o  400.392   10.286  1840.91   94.331  1931.65  133.495  1750.42  133.313  409.811   14.231  390.019   14.938 19.79181 20.63176 
1 1 1    0    2   22 o  215.162   7.0312  531.573   34.634  580.558   49.095  483.042   48.867  224.709   9.5523  204.864   10.440 19.84477 14.15034 
1 1 1    0    2   23 o  394.790   10.191  1791.11   92.158  1787.57  130.422  1794.65  130.242  393.885   14.468  394.672   14.419 -0.7866211 20.42676 
1 1 1    0    2   24 o  236.185   7.3624  640.845   39.815  650.401   56.403  631.354   56.210  237.679   10.377  234.154   10.498 3.525223 14.76114 
1 1 1    0    2   25 o  682.938   16.159  5387.31  252.984  5195.96  357.837  5578.52  357.708  667.501   23.421  692.081   22.576 -24.58057 32.53063 
1 1 1    0    2   26 o  310.417   12.269  1112.12   87.134  1112.12   87.134   0.0000   0.0000  310.417   12.269  ?   ?  0.000000 12.26875 
1 1 1    0    2   27 o  320.455   12.543  1186.65   91.965  1186.65   91.965   0.0000   0.0000  320.455   12.543  ?   ?  0.000000 12.54279 
1 1 1    0    2   28 o  730.226   17.275  6200.35  289.189  6363.25  409.168  6037.76  408.781  734.252   24.342  714.652   24.990 19.60052 34.88606 
1 1 1    0    2   29 o  196.094   6.8155  442.447   30.592  416.167   43.351  468.515   43.176  189.749   10.001  201.458   9.3745 -11.70949 13.70791 
1 1 1    0    2   30 o  227.707   7.2938  597.011   38.025  573.783   53.906  620.016   53.646  222.670   10.591  231.578   10.130 -8.908356 14.65505 
1 1 1    0    2   31 o  134.877   8.6903  210.558   26.727   0.0000   0.0000  210.558   26.727  ?   ?   134.877   8.6903 0.000000 8.690328 
1 1 1    0    2   32 o  250.356   10.881  726.886   62.297   0.0000   0.0000  726.886   62.297  ?   ?   250.356   10.881 0.000000 10.88052 
1 1 1    0    2   33 o  123.859   8.7289  177.938   24.626  177.938   24.626   0.0000   0.0000  123.859   8.7289  ?   ?  0.000000 8.728866 
1 1 1    0    2   34 o  156.642   6.4046  282.927   22.950  286.340   32.646  279.591   32.270  157.113   9.1030  155.244   9.1074 1.869629 12.87671 
1 1 1    0    2   35 o  163.923   9.2064  312.079   34.457   0.0000   0.0000  312.079   34.457  ?   ?   163.923   9.2064 0.000000 9.206439 
1 1 1    0    2   36 o  188.691   6.8488  411.409   29.576  399.056   42.035  423.520   41.622  185.010   9.9476  190.736   9.5494 -5.726318 13.78936 
1 1 1    0    2   37 o  255.995   7.8559  760.155   46.048  786.609   65.548  734.378   64.705  258.919   11.069  250.028   11.318 8.890671 15.83096 
1 1 1    0    2   38 o  124.644   6.3322  180.161   18.034  152.060   25.385  208.796   25.625  113.527   9.8514  133.639   8.4070 -20.11147 12.95093 
1 1 1    0    2   39 o   76.929   9.0843   70.345   15.712   70.345   15.712   0.0000   0.0000   76.929   9.0843  ?   ?  0.000000 9.084344 
1 1 1    0    2   40 f  159.620   9.6629  302.767   35.193  302.767   35.193   0.0000   0.0000  159.620   9.6629  ?   ?  0.000000 9.662896 
1 1 1    0    2   41 o   46.340   7.9161   25.927   8.1077   22.963   11.403   28.957   11.530   42.809   11.412   48.217   10.709 -5.408314 15.65033 
1 1 1    0    2   42 o   68.014   6.8797   54.828   10.579   61.377   14.720   47.832   15.215   71.105   9.2496   61.866   11.137 9.238873 14.47739 
1 1 1    0    2   43 o   39.094   8.6791   18.984   7.5754   14.833   10.630   23.268   10.799   34.906   11.480   42.706   10.972 -7.799946 15.88009 
1 1 1    0    2   44 o   35.811   11.236   16.141   10.267   0.0000   0.0000   16.141   10.267  ?   ?    35.811   11.236 0.000000 11.23574 
1 1 1    0    2   45 o   17.705   7.5672   0.2423   5.4452   3.3498   7.7420  -2.7999   7.6601   23.061   9.3663   18.894   8.4869 4.166845 12.63945 
1 1 1    0    2   46 o   40.656   7.8430   20.600   7.0449   28.195   10.918   15.182   9.2217   46.497   10.492   34.353   10.629 12.14439 14.93502 
1 1 1    0    2   47 o   37.061   10.472   18.120   9.2880   0.0000   0.0000   18.120   9.2880  ?   ?    37.061   10.472 0.000000 10.47169 
1 1 1    0    3    0 o  337.656   12.746  1310.24   98.483  1310.24   98.483   0.0000   0.0000  337.656   12.746  ?   ?  0.000000 12.74583 
1 1 1    0    3    1 o  246.052   10.377  695.722   58.401  695.722   58.401   0.0000   0.0000  246.052   10.377  ?   ?  0.000000 10.37688 
1 1 1    0    3    2 o  987.679   32.141 11277.74  726.776 11277.74  726.776   0.0000   0.0000  987.679   32.141  ?   ?  0.000000 32.14138 
1 1 1    0    3    5 o  582.524   14.067  3895.13  187.847  3587.66  265.626  4202.74  265.687  558.202   20.794  604.412   19.199 -46.21002 28.30214 
1 1 1    0    3    6 o  322.452   12.480  1194.91   92.081   0.0000   0.0000  1194.91   92.081  ?   ?   322.452   12.480 0.000000 12.48029 
1 1 1    0    3    7 o  926.672   30.329  9924.44  643.419   0.0000   0.0000  9924.44  643.419  ?   ?   926.672   30.329 0.000000 30.32872 
1 1 1    0    3    8 o  390.444   10.103  1750.13   90.353  1738.67  127.948  1761.53  127.609  388.849   14.378  391.413   14.245 -2.563507 20.24007 
1 1 1    0    3    9 o  557.357   19.098  3578.52  243.658  3578.52  243.658   0.0000   0.0000  557.357   19.098  ?   ?  0.000000 19.09812 
1 1 1    0    3   10 o  1468.83   33.580 25092.87  1130.72 24969.01  1599.16 25216.70  1598.99  1453.49   48.060  1460.92   47.809 -7.427612 67.78931 
1 1 1    0    3   11 o  194.156   6.7050  432.885   29.799  350.851   42.184  514.593   42.099  174.493   10.595  211.589   8.6978 -37.09618 13.70823 
1 1 1    0    3   12 o  1098.48   36.040 14097.35  906.327   0.0000   0.0000 14097.35  906.327  ?   ?   1098.48   36.040 0.000000 36.03961 
1 1 1    0    3   13 o  465.207   11.551  2484.56  123.192  2582.21  174.309  2387.12  174.131  473.639   16.077  455.297   16.712 18.34253 23.18934 
1 1 1    0    3   14 o  1064.82   34.748 13154.31  847.076 13154.31  847.076   0.0000   0.0000  1064.82   34.748  ?   ?  0.000000 34.74793 
1 1 1    0    3   15 o  1010.24   32.949 11804.49  762.049 11804.49  762.049   0.0000   0.0000  1010.24   32.949  ?   ?  0.000000 32.94869 
1 1 1    0    3   16 o  1174.40   26.763 15883.16  720.526 15679.87  1019.09 16086.36  1018.86  1163.41   38.263  1178.57   37.759 -15.16138 53.75665 
1 1 1    0    3   17 o  221.245   7.1005  561.836   35.967  522.068   50.969  601.282   50.761  213.083   10.466  228.760   9.7015 -15.67659 14.27087 
1 1 1    0    3   18 o  639.368   15.138  4693.40  221.885  4670.04  313.956  4716.72  313.631  636.877   21.535  640.073   21.404 -3.195313 30.36260 
1 1 1    0    3   19 o  895.833   20.642  9230.29  423.919  9523.44  599.700  8937.51  599.326  908.016   28.846  879.390   29.772 28.62573 41.45472 
1 1 1    0    3   20 o  672.926   22.520  5221.13  346.922   0.0000   0.0000  5221.13  346.922  ?   ?   672.926   22.520 0.000000 22.52047 
1 1 1    0    3   21 o   93.306   5.7247  100.204   12.186  102.031   17.436   98.459   17.039   93.957   8.1763   92.289   8.1368 1.667938 11.53512 
1 1 1    0    3   22 o  783.121   18.243  7064.05  327.512  7257.43  463.368  6870.99  462.976  791.505   25.571  769.897   26.270 21.60870 36.66039 
1 1 1    0    3   23 o   91.988   5.7354   97.430   12.035  109.028   17.221   86.359   16.824   97.161   7.7971   86.311   8.6182 10.85021 11.62188 
1 1 1    0    3   24 o  405.608   10.413  1892.03   96.747  1915.41  137.002  1868.78  136.642  407.440   14.692  402.418   14.837 5.022369 20.88039 
1 1 1    0    3   25 o  368.256   9.6938  1559.95   81.764  1664.24  115.910  1456.66  115.357  379.783   13.334  355.118   14.199 24.66476 19.47813 
1 1 1    0    3   26 o  276.944   8.0594  881.960   51.113  866.029   72.490  897.713   72.082  273.963   11.568  278.981   11.294 -5.017853 16.16728 
1 1 1    0    3   27 o  223.430   7.2080  574.073   36.871  542.013   52.278  605.805   52.010  216.684   10.556  229.200   9.9221 -12.51590 14.48712 
1 1 1    0    3   28 o  339.284   13.092  1332.50  101.638  1332.50  101.638   0.0000   0.0000  339.284   13.092  ?   ?  0.000000 13.09203 
1 1 1    0    3   29 o  294.782   8.3908  1000.90   56.645  1026.38   80.364  975.744   79.855  297.811   11.794  290.305   12.025 7.505554 16.84378 
1 1 1    0    3   30 o   88.187   5.8679   89.739   11.795   84.637   16.713   94.802   16.649   85.283   8.6692   90.385   8.1216 -5.102287 11.87920 
1 1 1    0    3   31 o   86.512   5.9195   86.414   11.669  100.812   16.699   72.673   16.313   93.234   7.8867   78.849   9.1972 14.38492 12.11568 
1 1 1    0    3   32 o  185.745   9.6226  399.580   40.834  399.580   40.834   0.0000   0.0000  185.745   9.6226  ?   ?  0.000000 9.622594 
1 1 1    0    3   33 o  395.455   14.719  1831.18  133.201   0.0000   0.0000  1831.18  133.201  ?   ?   395.455   14.719 0.000000 14.71868 
1 1 1    0    3   34 o  198.915   9.8237  459.268   44.658   0.0000   0.0000  459.268   44.658  ?   ?   198.915   9.8237 0.000000 9.823698 
1 1 1    0    3   35 o  107.265   6.0874  132.893   14.907  109.718   21.323  155.051   20.850   96.813   9.7397  115.605   7.9150 -18.79210 12.55029 
1 1 1    0    3   36 o  126.469   8.9653  186.402   25.824  186.402   25.824   0.0000   0.0000  126.469   8.9653  ?   ?  0.000000 8.965313 
1 1 1    0    3   37 o   40.059   8.8316   19.369   7.8917   2.1432   10.291   43.961   12.296   25.692   10.655   60.832   9.0961 -35.13976 14.00978 
1 1 1    0    3   38 o  177.286   6.7980  364.703   27.577  323.498   39.095  405.509   38.905  165.620   10.349  186.051   9.1498 -20.43097 13.81364 
1 1 1    0    3   39 o  102.778   6.3488  122.972   14.886  108.905   21.211  136.624   20.896   95.664   9.8107  107.707   8.5324 -12.04302 13.00199 
1 1 1    0    3   40 o   46.275   7.8703   25.746   8.0504   25.176   11.312   26.331   11.459   45.019   11.046   46.049   11.005 -1.030476 15.59242 
1 1 1    0    3   41 o   52.761   11.126   34.739   13.033   34.739   13.033   0.0000   0.0000   52.761   11.126  ?   ?  0.000000 11.12589 
1 1 1    0    3   42 o   92.227   6.5162  100.132   13.688   94.292   19.251  106.105   19.468   88.099   9.6916   93.774   9.1732 -5.674416 13.34444 
1 1 1    0    3   43 o   85.583   6.4962   86.616   12.650   87.098   18.089   86.154   17.697   84.378   9.5176   84.007   9.3473 0.3709946 13.34000 
1 1 1    0    3   44 o   31.254   8.6130   12.162   6.3684   9.2234   9.4958   14.564   8.5854   29.376   10.774   34.071   10.199 -4.694645 14.83535 
1 1 1    0    3   45 o   65.943   9.9904   54.666   14.630   0.0000   0.0000   54.666   14.630  ?   ?    65.943   9.9904 0.000000 9.990438 
1 1 1    0    3   46 o   26.028   10.326   5.7330   9.1787   0.0000   0.0000   5.7330   9.1787  ?   ?    26.028   10.326 0.000000 10.32567 
1 1 1    0    3   47 o   21.650   8.9362   2.5941   7.1909   0.0000   0.0000   2.5941   7.1909  ?   ?    21.650   8.9362 0.000000 8.936185 
1 1 1    0    4    0 o  547.481   13.159  3440.01  165.152  3316.71  233.259  3563.95  233.863  536.878   18.982  556.621   18.353 -19.74323 26.40345 
1 1 1    0    4    1 o  646.233   21.597  4808.52  319.506  4808.52  319.506   0.0000   0.0000  646.233   21.597  ?   ?  0.000000 21.59737 
1 1 1    0    4    2 o  988.539   32.162 11297.48  727.870 11297.48  727.870   0.0000   0.0000  988.539   32.162  ?   ?  0.000000 32.16172 
1 1 1    0    4    3 o  799.820   18.509  7350.88  339.367  7461.40  480.247  7240.65  479.628  804.406   26.077  792.338   26.443 12.06818 37.13812 
1 1 1    0    4    6 o  243.180   7.6582  678.809   42.640   0.0000   0.0000  678.809   42.640  ?   ?   243.180   7.6582 0.000000 7.658215 
1 1 1    0    4    7 o  406.505   14.738  1900.01  137.117   0.0000   0.0000  1900.01  137.117  ?   ?   406.505   14.738 0.000000 14.73825 
1 1 1    0    4    9 o  676.009   15.971  5253.50  247.505  5060.34  350.493  5445.62  349.559  662.006   23.131  686.965   22.226 -24.95886 32.07819 
1 1 1    0    4   10 o  441.289   11.146  2237.36  112.666  1984.11  159.668  2488.50  159.003  414.906   16.822  464.991   14.936 -50.08502 22.49543 
1 1 1    0    4   11 o  602.558   20.450  4191.70  282.074   0.0000   0.0000  4191.70  282.074  ?   ?   602.558   20.450 0.000000 20.45008 
1 1 1    0    4   12 o  361.934   9.5694  1504.38   79.329  1441.47  112.423  1566.76  111.956  353.903   13.884  369.049   13.255 -15.14658 19.19512 
1 1 1    0    4   13 o  285.590   8.1690  936.315   53.427  953.285   75.785  919.547   75.333  287.954   11.504  282.794   11.645 5.160461 16.36896 
1 1 1    0    4   14 o  404.217   10.365  1875.76   95.966  1882.83  135.962  1868.73  135.473  404.663   14.681  403.142   14.683 1.521027 20.76342 
1 1 1    0    4   15 o  1139.95   37.050 15052.72  966.929 15052.72  966.929   0.0000   0.0000  1139.95   37.050  ?   ?  0.000000 37.04988 
1 1 1    0    4   16 o  830.880   27.342  7960.02  520.087  7960.02  520.087   0.0000   0.0000  830.880   27.342  ?   ?  0.000000 27.34203 
1 1 1    0    4   17 o  613.989   14.617  4327.29  205.746  4170.25  291.260  4483.70  290.677  601.905   21.141  624.238   20.340 -22.33325 29.33677 
1 1 1    0    4   18 o  807.518   18.729  7493.74  346.717  7541.10  490.638  7446.50  490.026  808.592   26.505  803.473   26.641 5.118774 37.57965 
1 1 1    0    4   19 f  460.859   11.466  2437.15  121.136  2447.40  171.600  2426.96  171.027  461.288   16.253  459.354   16.267 1.933899 22.99477 
1 1 1    0    4   20 o  627.641   14.912  4525.32  214.561  4474.56  303.803  4575.83  303.070  623.039   21.302  630.106   21.011 -7.066895 29.92009 
1 1 1    0    4   21 o   90.064   8.0646   93.793   16.475   0.0000   0.0000   93.793   16.475  ?   ?    90.064   8.0646 0.000000 8.064607 
1 1 1    0    4   22 o  528.215   18.242  3218.59  220.556   0.0000   0.0000  3218.59  220.556  ?   ?   528.215   18.242 0.000000 18.24152 
1 1 1    0    4   23 o  500.603   12.308  2881.41  141.248  2802.31  200.098  2959.97  199.414  492.547   17.750  506.347   17.204 -13.80020 24.71972 
1 1 1    0    4   24 o  243.870   7.5014  683.324   41.887  698.187   59.591  668.809   58.890  246.222   10.582  240.965   10.687 5.257019 15.03996 
1 1 1    0    4   25 o   82.301   5.7064   78.092   10.700   78.046   15.401   78.134   14.876   82.010   8.3060   82.093   8.0065 -0.8218384E-01 11.53664 
1 1 1    0    4   26 o  118.657   5.9010  161.992   16.001  158.974   22.911  164.866   22.357  117.295   8.5800  119.499   8.2110 -2.204292 11.87590 
1 1 1    0    4   27 o  237.763   7.4282  650.167   40.438  657.050   57.560  643.458   56.823  238.612   10.549  236.130   10.524 2.481964 14.90052 
1 1 1    0    4   28 o  217.061   7.1231  542.001   35.397  527.025   50.365  556.617   49.757  213.613   10.316  219.605   9.9091 -5.991760 14.30385 
1 1 1    0    4   29 o   86.512   8.4830   86.970   16.608   86.970   16.608   0.0000   0.0000   86.512   8.4830  ?   ?  0.000000 8.482950 
1 1 1    0    4   30 f  317.547   12.613  1170.20   91.635  1170.20   91.635   0.0000   0.0000  317.547   12.613  ?   ?  0.000000 12.61300 
1 1 1    0    4   31 o  140.988   8.9210  230.133   28.685  230.133   28.685   0.0000   0.0000  140.988   8.9210  ?   ?  0.000000 8.920986 
1 1 1    0    4   32 f  172.992   6.5930  344.779   26.098  332.945   37.358  356.061   36.476  169.496   9.6542  175.404   9.1024 -5.907440 13.26866 
1 1 1    0    4   33 o   66.160   9.0074   51.464   13.307   0.0000   0.0000   51.464   13.307  ?   ?    66.160   9.0074 0.000000 9.007379 
1 1 1    0    4   34 o  121.678   8.5694  171.886   23.751   0.0000   0.0000  171.886   23.751  ?   ?   121.678   8.5694 0.000000 8.569421 
1 1 1    0    4   35 o   28.851   9.4156   9.2955   7.1567   0.0000   0.0000   9.2955   7.1567  ?   ?    28.851   9.4156 0.000000 9.415616 
1 1 1    0    4   36 o   68.386   6.5625   54.438   10.162   41.282   13.598   71.080   15.294   58.683   10.493   77.833   8.7210 -19.14991 13.64405 
1 1 1    0    4   37 o  200.180   10.150  469.433   46.425  469.433   46.425   0.0000   0.0000  200.180   10.150  ?   ?  0.000000 10.14973 
1 1 1    0    4   38 o   70.627   6.6544   58.287   10.647   53.535   15.120   62.960   14.995   66.796   10.197   72.829   9.1854 -6.033691 13.72399 
1 1 1    0    4   39 o   71.178   6.7167   59.361   10.830   61.574   15.191   57.074   15.444   71.763   9.4647   68.858   10.083 2.905090 13.82886 
1 1 1    0    4   40 o  152.009   6.6271  269.658   23.038  254.776   32.982  283.837   32.194  146.153   9.9025  154.749   9.1153 -8.596512 13.45910 
1 1 1    0    4   41 o  106.326   9.2667  135.408   22.362  135.408   22.362   0.0000   0.0000  106.326   9.2667  ?   ?  0.000000 9.266714 
1 1 1    0    4   42 o  159.970   7.6414  303.099   27.942  306.582   35.651  297.553   44.990  159.240   9.8137  154.059   12.856 5.181000 16.17352 
1 1 1    0    4   43 o   82.464   13.929   88.982   25.394   0.0000   0.0000   88.982   25.394  ?   ?    82.464   13.929 0.000000 13.92850 
1 1 1    0    4   44 f   51.881   8.9595   33.363   10.271   0.0000   0.0000   33.363   10.271  ?   ?    51.881   8.9595 0.000000 8.959496 
1 1 1    0    4   45 o   34.711   10.393   15.319   8.9143   0.0000   0.0000   15.319   8.9143  ?   ?    34.711   10.393 0.000000 10.39264 
1 1 1    0    4   46 o   34.742   10.889   15.575   9.6446   0.0000   0.0000   15.575   9.6446  ?   ?    34.742   10.889 0.000000 10.88858 
1 1 1    0    4   47 o   27.685   10.637   7.7632   9.4888   0.0000   0.0000   7.7632   9.4888  ?   ?    27.685   10.637 0.000000 10.63657 
1 1 1    0    5    0 o  757.807   17.645  6597.52  306.530  6885.29  433.130  6308.77  433.871  772.960   24.474  739.664   25.626 33.29590 35.43567 
1 1 1    0    5    1 o  993.278   22.732 11351.57  517.612 11236.13  731.554 11467.29  732.474  985.772   32.416  995.949   32.124 -10.17657 45.63700 
1 1 1    0    5    2 o  226.571   9.8901  589.946   51.245  589.946   51.245   0.0000   0.0000  226.571   9.8901  ?   ?  0.000000 9.890059 
1 1 1    0    5    3 o  591.208   19.914  4022.46  269.508  4022.46  269.508   0.0000   0.0000  591.208   19.914  ?   ?  0.000000 19.91370 
1 1 1    0    5    4 o  2057.56   46.760 49298.05  2205.61 50077.09  3120.12 48519.93  3118.29  2056.62   66.265  2023.33   67.322 33.29309 94.46330 
1 1 1    0    5    9 o  739.812   24.621  6329.95  416.983   0.0000   0.0000  6329.95  416.983  ?   ?   739.812   24.621 0.000000 24.62086 
1 1 1    0    5   10 o  300.628   8.5395  1037.85   58.792   0.0000   0.0000  1037.85   58.792  ?   ?   300.628   8.5395 0.000000 8.539468 
1 1 1    0    5   11 o  193.516   6.7862  430.049   30.059  393.144   43.157  464.820   41.890  184.783   10.228  201.053   9.1124 -16.27045 13.69837 
1 1 1    0    5   12 o  759.479   17.766  6636.93  309.322  6512.33  438.255  6760.62  436.644  750.368   25.514  764.707   24.941 -14.33820 35.67970 
1 1 1    0    5   13 o  521.032   12.741  3116.59  152.186  2918.32  215.840  3312.60  214.613  503.384   18.737  536.516   17.472 -33.13177 25.61929 
1 1 1    0    5   14 o  1227.16   27.998 17365.62  787.653 16939.03  1114.53 17791.26  1113.29  1207.46   40.321  1237.92   39.280 -30.45508 56.29071 
1 1 1    0    5   15 o  441.002   11.122  2232.46  112.349  2101.58  159.451  2361.51  158.325  427.504   16.300  453.292   15.258 -25.78873 22.32683 
1 1 1    0    5   16 o  422.526   15.265  2052.09  147.615  2052.09  147.615   0.0000   0.0000  422.526   15.265  ?   ?  0.000000 15.26481 
1 1 1    0    5   17 o  296.800   11.946  1012.34   81.116  1012.34   81.116   0.0000   0.0000  296.800   11.946  ?   ?  0.000000 11.94618 
1 1 1    0    5   18 o  790.577   18.398  7182.60  333.439  6982.17  472.126  7382.05  470.984  777.944   26.512  800.088   25.712 -22.14447 36.93230 
1 1 1    0    5   19 o  181.141   6.5762  376.739   27.263  343.868   38.952  408.307   38.172  172.851   9.8711  188.465   8.8598 -15.61465 13.26407 
1 1 1    0    5   20 o  490.728   12.084  2764.49  135.940  2770.20  192.791  2758.85  191.710  490.555   17.170  489.556   17.109 0.9998474 24.23861 
1 1 1    0    5   21 o  406.109   10.423  1894.31   96.956  1902.25  137.637  1886.49  136.600  406.535   14.793  404.851   14.743 1.683716 20.88528 
1 1 1    0    5   22 o  367.197   13.666  1552.52  114.839   0.0000   0.0000  1552.52  114.839  ?   ?   367.197   13.666 0.000000 13.66624 
1 1 1    0    5   23 f  242.208   10.524  675.320   58.298   0.0000   0.0000  675.320   58.298  ?   ?   242.208   10.524 0.000000 10.52446 
1 1 1    0    5   24 o  792.200   18.517  7260.71  336.287  7430.91  476.205  7091.39  474.962  797.405   26.086  778.630   26.648 18.77472 37.29059 
1 1 1    0    5   25 o  933.490   21.714 10143.54  464.674 10356.69  657.789  9931.21  656.509  935.658   30.709  915.643   31.322 20.01483 43.86465 
1 1 1    0    5   26 o  272.379   7.9951  853.242   49.869  871.808   71.049  835.214   70.013  274.874   11.299  269.021   11.378 5.853088 16.03553 
1 1 1    0    5   27 o  174.755   6.5268  351.205   26.102  379.769   37.430  324.165   36.417  181.469   9.0258  167.562   9.5197 13.90665 13.11830 
1 1 1    0    5   28 o  371.890   9.8239  1594.31   83.679  1623.46  119.045  1565.83  117.648  374.217   13.901  367.479   13.991 6.738434 19.72265 
1 1 1    0    5   29 o  153.981   6.3350  272.895   22.315  255.419   32.044  289.348   31.092  148.576   9.4572  158.296   8.6004 -9.719269 12.78304 
1 1 1    0    5   30 o  230.827   10.607  616.786   55.976  616.786   55.976   0.0000   0.0000  230.827   10.607  ?   ?  0.000000 10.60664 
1 1 1    0    5   31 o  284.035   11.882  936.502   77.199  936.502   77.199   0.0000   0.0000  284.035   11.882  ?   ?  0.000000 11.88237 
1 1 1    0    5   32 f  354.316   13.528  1463.51  109.681   0.0000   0.0000  1463.51  109.681  ?   ?   354.316   13.528 0.000000 13.52822 
1 1 1    0    5   33 o   54.890   6.4986   35.154   8.0190   31.777   11.619   38.225   11.081   51.516   10.199   56.889   8.7790 -5.373577 13.45734 
1 1 1    0    5   34 o   75.491   5.9814   65.987   10.267   65.893   14.608   66.078   14.433   75.026   8.6514   75.154   8.5277 -0.1287766 12.14773 
1 1 1    0    5   35 o   82.059   8.4105   78.671   15.598   0.0000   0.0000   78.671   15.598  ?   ?    82.059   8.4105 0.000000 8.410491 
1 1 1    0    5   36 o  120.397   8.9376  169.115   24.492   0.0000   0.0000  169.115   24.492  ?   ?   120.397   8.9376 0.000000 8.937551 
1 1 1    0    5   37 o  132.117   9.1045  204.273   27.406  204.273   27.406   0.0000   0.0000  132.117   9.1045  ?   ?  0.000000 9.104515 
1 1 1    0    5   38 o   14.938   6.8485  -3.7307   5.3099  -6.7957   6.9770   0.4881   8.1856   16.155   7.5580   22.049   9.3456 -5.894014 12.01931 
1 1 1    0    5   39 o  121.719   5.6033  171.834   15.593  166.898   25.378  174.829   19.765  118.701   9.4028  122.355   7.0766 -3.653168 11.76822 
1 1 1    0    5   40 o  104.430   7.1462  127.983   17.005   0.0000   0.0000  127.983   17.005  ?   ?   104.430   7.1462 0.000000 7.146167 
1 1 1    0    5   41 o   20.437   8.4339   1.6840   6.4038   0.0000   0.0000   1.6840   6.4038  ?   ?    20.437   8.4339 0.000000 8.433930 
1 1 1    0    5   42 o   56.519   15.190   42.664   20.102   0.0000   0.0000   42.664   20.102  ?   ?    56.519   15.190 0.000000 15.19022 
1 1 1    0    5   43 o   40.252   14.505   19.485   17.109   0.0000   0.0000   19.485   17.109  ?   ?    40.252   14.505 0.000000 14.50549 
1 1 1    0    5   44 o   44.321   15.197   25.806   18.614   0.0000   0.0000   25.806   18.614  ?   ?    44.321   15.197 0.000000 15.19667 
1 1 1    0    5   45 o   39.155   10.246   19.747   9.3010   0.0000   0.0000   19.747   9.3010  ?   ?    39.155   10.246 0.000000 10.24561 
1 1 1    0    5   46 o   35.747   10.433   16.604   9.0788   0.0000   0.0000   16.604   9.0788  ?   ?    35.747   10.433 0.000000 10.43346 
1 1 1    0    6    0 o  888.233   20.439  9071.05  416.181  8958.60  588.126  9183.85  589.013  880.838   29.166  891.925   28.845 -11.08746 41.02040 
1 1 1    0    6    1 o  1484.90   33.740 25484.60  1148.51 26091.12  1623.71 24877.29  1624.76  1495.71   47.414  1459.83   48.618 35.88562 67.91022 
1 1 1    0    6    2 o  936.122   21.515 10078.69  461.708 10361.87  652.312  9794.39  653.597  947.189   30.080  920.640   31.013 26.54901 43.20383 
1 1 1    0    6    3 o  1026.37   23.478 12123.22  552.400 12281.00  780.469 11964.84  781.955  1030.47   33.081  1016.97   33.587 13.50403 47.14294 
1 1 1    0    6    4 o  890.708   29.137  9162.25  594.141  9162.25  594.141   0.0000   0.0000  890.708   29.137  ?   ?  0.000000 29.13663 
1 1 1    0    6    5 o  631.932   21.438  4599.75  310.115  4599.75  310.115   0.0000   0.0000  631.932   21.438  ?   ?  0.000000 21.43792 
1 1 1    0    6   10 o  421.435   15.158  2045.14  146.202   0.0000   0.0000  2045.14  146.202  ?   ?   421.435   15.158 0.000000 15.15761 
1 1 1    0    6   11 o  300.698   8.5976  1038.26   59.205   0.0000   0.0000  1038.26   59.205  ?   ?   300.698   8.5976 0.000000 8.597550 
1 1 1    0    6   12 o  326.916   9.1295  1227.07   68.352   0.0000   0.0000  1227.07   68.352  ?   ?   326.916   9.1295 0.000000 9.129454 
1 1 1    0    6   13 o  625.299   14.885  4490.21  213.370  4530.22  303.154  4450.94  300.366  627.126   21.117  621.609   21.109 5.516602 29.85807 
1 1 1    0    6   14 o  446.895   11.308  2292.71  115.753  2150.52  164.941  2430.71  162.486  432.404   16.671  459.857   15.435 -27.45279 22.71910 
1 1 1    0    6   15 o  752.759   17.668  6508.12  304.888  6130.31  432.395  6881.71  429.967  729.286   25.904  772.993   24.294 -43.70721 35.51400 
1 1 1    0    6   16 o  1229.33   28.031 17412.24  789.972 17181.38  1118.36 17642.13  1116.02  1217.21   40.134  1233.66   39.513 -16.44812 56.32049 
1 1 1    0    6   17 o  793.734   18.512  7239.06  336.851  6962.58  477.460  7513.05  475.305  776.925   26.848  807.294   25.716 -30.36951 37.17666 
1 1 1    0    6   18 o  371.533   13.968  1586.90  118.759  1586.90  118.759   0.0000   0.0000  371.533   13.968  ?   ?  0.000000 13.96837 
1 1 1    0    6   19 o  1218.58   39.754 17288.29  1109.04 17288.29  1109.04   0.0000   0.0000  1218.58   39.754  ?   ?  0.000000 39.75371 
1 1 1    0    6   20 o  674.840   15.945  5234.83  246.676  5177.17  349.818  5291.87  347.895  669.737   22.818  677.201   22.441 -7.463074 32.00356 
1 1 1    0    6   21 o  841.907   19.552  8168.48  377.359  8135.76  534.679  8200.97  532.660  837.443   27.890  840.874   27.670 -3.431458 39.28709 
1 1 1    0    6   22 o  369.825   9.7399  1571.53   82.503  1622.04  117.583  1522.55  115.792  375.283   13.690  363.546   13.919 11.73697 19.52380 
1 1 1    0    6   23 o  221.389   10.048  564.280   50.865   0.0000   0.0000  564.280   50.865  ?   ?   221.389   10.048 0.000000 10.04836 
1 1 1    0    6   24 o  638.479   21.661  4741.32  316.592   0.0000   0.0000  4741.32  316.592  ?   ?   638.479   21.661 0.000000 21.66124 
1 1 1    0    6   25 o  125.486   5.9883  181.126   17.177  214.379   24.923  151.039   23.706  136.375   8.0071  114.266   9.1258 22.10831 12.14058 
1 1 1    0    6   26 o  525.401   12.855  3185.39  154.835  3289.70  219.985  3082.99  217.968  531.911   18.067  514.730   18.502 17.18054 25.86007 
1 1 1    0    6   27 o  373.577   9.8519  1608.00   84.298  1666.70  120.195  1551.17  118.261  379.389   13.843  365.909   14.125 13.47916 19.77728 
1 1 1    0    6   28 o  378.556   9.9377  1652.52   86.167  1767.71  122.886  1541.10  120.857  390.476   13.750  364.323   14.500 26.15283 19.98213 
1 1 1    0    6   29 o  126.206   8.8630  184.361   25.479  184.361   25.479   0.0000   0.0000  126.206   8.8630  ?   ?  0.000000 8.862951 
1 1 1    0    6   30 o  286.672   8.3703  947.494   54.949  845.809   78.611  1044.65   76.839  269.790   12.746  300.348   11.179 -30.55777 16.95426 
1 1 1    0    6   31 o  219.378   7.2458  554.542   36.390  556.425   52.278  552.771   50.685  219.137   10.436  218.479   10.148 0.6580048 14.55649 
1 1 1    0    6   32 o  300.901   12.393  1053.37   85.306  1053.37   85.306   0.0000   0.0000  300.901   12.393  ?   ?  0.000000 12.39336 
1 1 1    0    6   33 o  271.613   11.716  858.608   72.778  858.608   72.778   0.0000   0.0000  271.613   11.716  ?   ?  0.000000 11.71583 
1 1 1    0    6   34 o  201.561   7.0555  468.850   32.551  444.075   46.840  491.989   45.268  195.350   10.498  205.889   9.6174 -10.53981 14.23727 
1 1 1    0    6   35 o  135.103   6.4231  210.840   19.836  171.774   28.356  248.277   27.759  121.142   10.309  146.271   8.3126 -25.12984 13.24263 
1 1 1    0    6   36 o   75.393   6.2870   66.019   10.767   55.773   15.051   76.760   15.410   68.547   9.8614   80.943   8.4280 -12.39620 12.97221 
1 1 1    0    6   38 f   44.565   14.318   23.713   16.588   0.0000   0.0000   23.713   16.588  ?   ?    44.565   14.318 0.000000 14.31817 
1 1 1    0    6   39 o  121.996   7.1444  173.976   19.893   0.0000   0.0000  173.976   19.893  ?   ?   121.996   7.1444 0.000000 7.144378 
1 1 1    0    6   40 o   72.432   7.5143   62.079   12.296   0.0000   0.0000   62.079   12.296  ?   ?    72.432   7.5143 0.000000 7.514310 
1 1 1    0    6   41 o   65.056   7.9394   50.603   11.596   0.0000   0.0000   50.603   11.596  ?   ?    65.056   7.9394 0.000000 7.939380 
1 1 1    0    6   42 o   35.816   9.8798   16.001   8.3750   0.0000   0.0000   16.001   8.3750  ?   ?    35.816   9.8798 0.000000 9.879837 
1 1 1    0    6   43 o   26.472   9.6638   7.2675   7.6264   0.0000   0.0000   7.2675   7.6264  ?   ?    26.472   9.6638 0.000000 9.663770 
1 1 1    0    6   44 o   14.848   7.0123  -6.6866   6.2594   0.0000   0.0000  -6.6866   6.2594  ?   ?    14.848   7.0123 0.000000 7.012300 
1 1 1    0    6   45 o   76.201   16.733   83.954   28.428   0.0000   0.0000   83.954   28.428  ?   ?    76.201   16.733 0.000000 16.73288 
1 1 1    0    6   46 o   23.633   11.035  -9.9514   14.752   0.0000   0.0000  -9.9514   14.752  ?   ?    23.633   11.035 0.000000 11.03477 
1 1 1    0    7    0 o  1001.57   22.911 11542.76  526.044 11306.08  743.416 11780.11  744.461  988.706   32.845  1009.41   32.213 -20.70685 46.00505 
1 1 1    0    7    1 o  590.526   14.062  4003.01  190.368  3988.71  268.662  4017.43  269.783  588.698   19.936  590.815   19.947 -2.116882 28.20195 
1 1 1    0    7    2 o  1928.45   43.885 43255.61  1940.09 43800.63  2742.99 42710.03  2744.43  1925.58   62.221  1900.65   63.074 24.92517 88.59891 
1 1 1    0    7    3 o  1155.41   26.144 15385.03  692.471 13878.20  978.453 16897.09  980.152  1093.03   39.112  1207.61   35.444 -114.5770 52.78251 
1 1 1    0    7    4 o  259.018   10.846  771.112   64.258   0.0000   0.0000  771.112   64.258  ?   ?   259.018   10.846 0.000000 10.84582 
1 1 1    0    7    5 o  1412.54   46.020 23340.31  1488.20 23340.31  1488.20   0.0000   0.0000  1412.54   46.020  ?   ?  0.000000 46.01955 
1 1 1    0    7    6 o  770.399   25.718  6857.27  453.572  6857.27  453.572   0.0000   0.0000  770.399   25.718  ?   ?  0.000000 25.71821 
1 1 1    0    7   11 o  290.360   11.604  969.444   77.083   0.0000   0.0000  969.444   77.083  ?   ?   290.360   11.604 0.000000 11.60378 
1 1 1    0    7   12 o  646.183   22.086  4813.52  326.691   0.0000   0.0000  4813.52  326.691  ?   ?   646.183   22.086 0.000000 22.08622 
1 1 1    0    7   13 o  450.686   16.478  2336.09  169.957   0.0000   0.0000  2336.09  169.957  ?   ?   450.686   16.478 0.000000 16.47770 
1 1 1    0    7   14 o  383.838   10.018  1691.02   88.072   0.0000   0.0000  1691.02   88.072  ?   ?   383.838   10.018 0.000000 10.01752 
1 1 1    0    7   15 o  823.906   18.967  7798.89  358.245   0.0000   0.0000  7798.89  358.245  ?   ?   823.906   18.967 0.000000 18.96720 
1 1 1    0    7   16 o  564.578   13.360  3658.02  172.918   0.0000   0.0000  3658.02  172.918  ?   ?   564.578   13.360 0.000000 13.36032 
1 1 1    0    7   17 o  788.493   15.205  7138.66  274.846  7112.51  476.419  7151.71  336.485  785.224   26.504  788.874   18.606 -3.649414 32.38328 
1 1 1    0    7   18 o  986.908   18.678 11197.04  422.585 11332.82  732.200 11129.22  517.467  989.458   32.323  983.175   22.959 6.283325 39.64735 
1 1 1    0    7   19 o  456.509   11.559  2393.46  120.874  2159.34  169.650  2634.85  172.263  433.065   17.122  478.601   15.722 -45.53644 23.24543 
1 1 1    0    7   20 o  806.065   26.802  7520.85  494.567  7520.85  494.567   0.0000   0.0000  806.065   26.802  ?   ?  0.000000 26.80158 
1 1 1    0    7   21 o  552.358   13.474  3507.10  170.610  3289.68  242.682  3719.56  239.901  533.710   19.870  567.842   18.454 -34.13226 27.11723 
1 1 1    0    7   22 o   93.671   5.8122  101.028   12.419   72.790   18.264  125.314   16.938   78.936   10.342  104.264   7.1294 -25.32795 12.56099 
1 1 1    0    7   23 f  319.298   8.8384  1171.79   64.633  1205.91   92.637  1139.43   90.220  323.477   12.516  314.416   12.542 9.060272 17.71866 
1 1 1    0    7   24 o  100.959   8.0401  117.801   18.455   0.0000   0.0000  117.801   18.455  ?   ?   100.959   8.0401 0.000000 8.040060 
1 1 1    0    7   25 o  312.507   12.255  1127.25   87.623   0.0000   0.0000  1127.25   87.623  ?   ?   312.507   12.255 0.000000 12.25463 
1 1 1    0    7   26 o  510.744   12.550  3009.97  146.940  3143.69  209.184  2879.72  206.451  520.029   17.572  497.467   18.134 22.56281 25.25084 
1 1 1    0    7   27 o  415.910   10.672  1994.94  101.669  2092.97  145.118  1900.45  142.482  424.782   14.926  404.598   15.390 20.18390 21.43863 
1 1 1    0    7   28 o  331.954   9.0852  1269.93   69.072  1355.02   98.960  1189.09   96.453  342.047   12.642  320.249   13.166 21.79813 18.25291 
1 1 1    0    7   29 o  344.149   13.495  1375.80  106.261  1375.80  106.261   0.0000   0.0000  344.149   13.495  ?   ?  0.000000 13.49489 
1 1 1    0    7   30 o  446.311   9.3940  2298.01   96.114  2256.61  165.263  2319.18  118.151  439.071   16.448  447.490   11.527 -8.418610 20.08497 
1 1 1    0    7   31 o  345.115   9.7032  1376.67   76.692   0.0000   0.0000  1376.67   76.692  ?   ?   345.115   9.7032 0.000000 9.703225 
1 1 1    0    7   32 o   85.092   6.4899   83.785   12.564   0.0000   0.0000   83.785   12.564  ?   ?    85.092   6.4899 0.000000 6.489912 
1 1 1    0    7   33 o   35.611   12.050   13.748   11.698   0.0000   0.0000   13.748   11.698  ?   ?    35.611   12.050 0.000000 12.05034 
1 1 1    0    7   34 o  270.040   13.179  854.446   81.339   0.0000   0.0000  854.446   81.339  ?   ?   270.040   13.179 0.000000 13.17909 
1 1 1    0    7   35 o  109.027   7.0318  137.750   17.482   0.0000   0.0000  137.750   17.482  ?   ?   109.027   7.0318 0.000000 7.031849 
1 1 1    0    7   36 o  124.790   7.0496  180.588   20.085   0.0000   0.0000  180.588   20.085  ?   ?   124.790   7.0496 0.000000 7.049607 
1 1 1    0    7   37 o   47.840   8.8549   27.496   9.3537   0.0000   0.0000   27.496   9.3537  ?   ?    47.840   8.8549 0.000000 8.854933 
1 1 1    0    7   38 o  121.404   8.9402  173.540   24.707   0.0000   0.0000  173.540   24.707  ?   ?   121.404   8.9402 0.000000 8.940216 
1 1 1    0    7   39 o   73.979   9.1514   65.393   15.190   0.0000   0.0000   65.393   15.190  ?   ?    73.979   9.1514 0.000000 9.151424 
1 1 1    0    7   40 o   54.117   8.4900   35.300   10.186   0.0000   0.0000   35.300   10.186  ?   ?    54.117   8.4900 0.000000 8.489951 
1 1 1    0    7   41 o  101.545   7.3465  121.862   16.986   0.0000   0.0000  121.862   16.986  ?   ?   101.545   7.3465 0.000000 7.346460 
1 1 1    0    7   42 o   70.360   7.8878   59.418   12.504   0.0000   0.0000   59.418   12.504  ?   ?    70.360   7.8878 0.000000 7.887785 
1 1 1    0    7   43 o  113.625   7.4767  154.012   19.367   0.0000   0.0000  154.012   19.367  ?   ?   113.625   7.4767 0.000000 7.476712 
1 1 1    0    7   44 f   35.032   10.956   15.422   9.7702   0.0000   0.0000   15.422   9.7702  ?   ?    35.032   10.956 0.000000 10.95626 
1 1 1    0    7   45 o   61.841   9.8354   48.323   13.477   0.0000   0.0000   48.323   13.477  ?   ?    61.841   9.8354 0.000000 9.835382 
1 1 1    0    8    0 o  127.967   5.7532  188.131   16.834  185.048   23.520  191.370   24.105  126.765   8.1366  128.916   8.1991 -2.151688 11.55118 
1 1 1    0    8    1 f  168.079   6.2167  324.360   23.912  300.319   33.412  349.603   34.237  161.558   9.0577  174.379   8.5910 -12.82098 12.48386 
1 1 1    0    8    2 f  409.925   10.438  1929.14   98.009  2089.48  137.928  1765.61  139.294  426.360   14.131  391.764   15.541 34.59579 21.00488 
1 1 1    0    8    3 f  122.418   5.6645  172.194   15.854  199.613   21.985  142.489   22.883  131.731   7.3087  111.085   9.0645 20.64568 11.64400 
1 1 1    0    8    5 o  429.276   10.794  2116.24  106.141  2086.01  149.676  2146.82  150.538  425.783   15.360  431.966   15.226 -6.183655 21.62722 
1 1 1    0    8    6 o  955.078   31.413 10594.56  686.847 10594.56  686.847   0.0000   0.0000  955.078   31.413  ?   ?  0.000000 31.41327 
1 1 1    0    8   14 o  426.268   15.870  2089.00  154.806   0.0000   0.0000  2089.00  154.806  ?   ?   426.268   15.870 0.000000 15.86954 
1 1 1    0    8   15 o  553.846   19.423  3529.07  246.223   0.0000   0.0000  3529.07  246.223  ?   ?   553.846   19.423 0.000000 19.42289 
1 1 1    0    8   16 o  134.889   6.0527  209.029   18.669   0.0000   0.0000  209.029   18.669  ?   ?   134.889   6.0527 0.000000 6.052674 
1 1 1    0    8   17 o  1059.59   24.780 12931.55  601.927   0.0000   0.0000 12931.55  601.927  ?   ?   1059.59   24.780 0.000000 24.78032 
1 1 1    0    8   18 o  541.242   13.155  3363.09  163.224   0.0000   0.0000  3363.09  163.224  ?   ?   541.242   13.155 0.000000 13.15510 
1 1 1    0    8   19 o  502.081   12.388  2894.28  142.589   0.0000   0.0000  2894.28  142.589  ?   ?   502.081   12.388 0.000000 12.38830 
1 1 1    0    8   20 o  442.332   16.380  2253.90  165.814   0.0000   0.0000  2253.90  165.814  ?   ?   442.332   16.380 0.000000 16.38039 
1 1 1    0    8   21 o  162.358   10.079  303.845   37.330   0.0000   0.0000  303.845   37.330  ?   ?   162.358   10.079 0.000000 10.07946 
1 1 1    0    8   22 o  263.984   7.9807  800.637   48.241   0.0000   0.0000  800.637   48.241  ?   ?   263.984   7.9807 0.000000 7.980683 
1 1 1    0    8   23 o  406.592   14.755  1908.68  137.300   0.0000   0.0000  1908.68  137.300  ?   ?   406.592   14.755 0.000000 14.75482 
1 1 1    0    8   24 o  429.463   11.084  2124.00  109.032   0.0000   0.0000  2124.00  109.032  ?   ?   429.463   11.084 0.000000 11.08389 
1 1 1    0    8   25 o  483.065   12.100  2691.55  133.892   0.0000   0.0000  2691.55  133.892  ?   ?   483.065   12.100 0.000000 12.10018 
1 1 1    0    8   26 o   71.384   7.9408   59.288   12.775   0.0000   0.0000   59.288   12.775  ?   ?    71.384   7.9408 0.000000 7.940811 
1 1 1    0    8   27 o  210.748   9.8584  512.709   47.497   0.0000   0.0000  512.709   47.497  ?   ?   210.748   9.8584 0.000000 9.858445 
1 1 1    0    8   29 o  283.768   8.5578  928.404   55.607   0.0000   0.0000  928.404   55.607  ?   ?   283.768   8.5578 0.000000 8.557813 
1 1 1    0    8   30 o  221.107   7.7146  563.563   39.043   0.0000   0.0000  563.563   39.043  ?   ?   221.107   7.7146 0.000000 7.714588 
1 1 1    0    8   31 o  215.573   7.6098  535.872   37.548   0.0000   0.0000  535.872   37.548  ?   ?   215.573   7.6098 0.000000 7.609790 
1 1 1    0    8   32 o   88.757   6.4881   91.126   13.110   0.0000   0.0000   91.126   13.110  ?   ?    88.757   6.4881 0.000000 6.488063 
1 1 1    0    8   33 o  181.814   7.3488  381.683   30.567   0.0000   0.0000  381.683   30.567  ?   ?   181.814   7.3488 0.000000 7.348828 
1 1 1    0    8   34 o  146.285   7.1571  247.367   23.928   0.0000   0.0000  247.367   23.928  ?   ?   146.285   7.1571 0.000000 7.157069 
1 1 1    0    8   35 o   75.902   14.495   70.143   24.303   0.0000   0.0000   70.143   24.303  ?   ?    75.902   14.495 0.000000 14.49531 
1 1 1    0    8   36 o  154.893   12.281  284.233   43.250   0.0000   0.0000  284.233   43.250  ?   ?   154.893   12.281 0.000000 12.28062 
1 1 1    0    8   37 o  116.683   7.2863  158.593   19.393   0.0000   0.0000  158.593   19.393  ?   ?   116.683   7.2863 0.000000 7.286322 
1 1 1    0    8   38 f   28.257   9.5438   8.8223   7.3376   0.0000   0.0000   8.8223   7.3376  ?   ?    28.257   9.5438 0.000000 9.543806 
1 1 1    0    8   39 o   85.306   7.3690   85.603   14.270   0.0000   0.0000   85.603   14.270  ?   ?    85.306   7.3690 0.000000 7.369010 
1 1 1    0    8   40 o   23.192   9.1188   3.9137   7.1009   0.0000   0.0000   3.9137   7.1009  ?   ?    23.192   9.1188 0.000000 9.118844 
1 1 1    0    8   41 o  104.357   9.1007  130.888   21.554   0.0000   0.0000  130.888   21.554  ?   ?   104.357   9.1007 0.000000 9.100704 
1 1 1    0    8   42 o   97.243   7.7235  112.848   17.076   0.0000   0.0000  112.848   17.076  ?   ?    97.243   7.7235 0.000000 7.723525 
1 1 1    0    8   43 o   26.217   10.263   5.7309   8.9608   0.0000   0.0000   5.7309   8.9608  ?   ?    26.217   10.263 0.000000 10.26297 
1 1 1    0    8   44 o   18.830   8.5206  -3.5366   7.8855   0.0000   0.0000  -3.5366   7.8855  ?   ?    18.830   8.5206 0.000000 8.520621 
1 1 1    0    9    0 o  663.951   22.244  5082.20  338.097   0.0000   0.0000  5082.20  338.097  ?   ?   663.951   22.244 0.000000 22.24435 
1 1 1    0    9    1 o  931.109   21.407  9981.47  456.939  9995.68  645.480  9967.20  646.940  929.220   30.342  927.860   30.456 1.360291 42.99088 
1 1 1    0    9    2 o  551.784   13.214  3496.02  167.154  3291.86  235.605  3702.94  237.186  534.558   19.258  567.131   18.267 -32.57379 26.54328 
1 1 1    0    9    3 o  583.393   19.700  3921.92  263.092  3921.92  263.092   0.0000   0.0000  583.393   19.700  ?   ?  0.000000 19.70018 
1 1 1    0    9    4 o  463.123   11.473  2462.27  121.805  2565.20  171.344  2357.12  173.187  472.107   15.854  452.425   16.727 19.68173 23.04668 
1 1 1    0    9    5 o  849.689   19.617  8317.92  382.111  8052.85  539.642  8584.44  541.135  833.282   28.291  860.663   27.462 -27.38135 39.42743 
1 1 1    0    9    6 o  465.556   16.419  2496.93  174.963   0.0000   0.0000  2496.93  174.963  ?   ?   465.556   16.419 0.000000 16.41936 
1 1 1    0    9    7 o  700.139   23.583  5671.08  377.969  5671.08  377.969   0.0000   0.0000  700.139   23.583  ?   ?  0.000000 23.58269 
1 1 1    0    9   16 o  1383.24   31.571 22096.99  1001.12   0.0000   0.0000 22096.99  1001.12  ?   ?   1383.24   31.571 0.000000 31.57111 
1 1 1    0    9   17 o  535.849   13.052  3295.99  160.333   0.0000   0.0000  3295.99  160.333  ?   ?   535.849   13.052 0.000000 13.05210 
1 1 1    0    9   18 o  338.122   9.3592  1312.59   72.476   0.0000   0.0000  1312.59   72.476  ?   ?   338.122   9.3592 0.000000 9.359197 
1 1 1    0    9   19 o  724.970   16.936  6045.30  281.463   0.0000   0.0000  6045.30  281.463  ?   ?   724.970   16.936 0.000000 16.93565 
1 1 1    0    9   20 o  382.674   10.089  1682.32   88.428   0.0000   0.0000  1682.32   88.428  ?   ?   382.674   10.089 0.000000 10.08879 
1 1 1    0    9   21 o  489.682   12.066  2756.42  135.446   0.0000   0.0000  2756.42  135.446  ?   ?   489.682   12.066 0.000000 12.06570 
1 1 1    0    9   22 o  695.286   23.949  5625.48  381.158   0.0000   0.0000  5625.48  381.158  ?   ?   695.286   23.949 0.000000 23.94917 
1 1 1    0    9   23 o  421.073   16.080  2050.85  154.929   0.0000   0.0000  2050.85  154.929  ?   ?   421.073   16.080 0.000000 16.07961 
1 1 1    0    9   24 o  693.051   16.405  5557.72  260.639   0.0000   0.0000  5557.72  260.639  ?   ?   693.051   16.405 0.000000 16.40499 
1 1 1    0    9   25 o   73.542   6.2195   62.532   10.387   0.0000   0.0000   62.532   10.387  ?   ?    73.542   6.2195 0.000000 6.219506 
1 1 1    0    9   26 o  261.606   12.370  791.753   73.973   0.0000   0.0000  791.753   73.973  ?   ?   261.606   12.370 0.000000 12.36973 
1 1 1    0    9   28 o  382.847   14.234  1703.46  124.713   0.0000   0.0000  1703.46  124.713  ?   ?   382.847   14.234 0.000000 14.23450 
1 1 1    0    9   29 f   88.650   6.3394   90.792   12.798   0.0000   0.0000   90.792   12.798  ?   ?    88.650   6.3394 0.000000 6.339427 
1 1 1    0    9   30 o  119.929   6.5854  165.912   18.036   0.0000   0.0000  165.912   18.036  ?   ?   119.929   6.5854 0.000000 6.585413 
1 1 1    0    9   31 o  181.408   7.2171  379.466   29.953   0.0000   0.0000  379.466   29.953  ?   ?   181.408   7.2171 0.000000 7.217051 
1 1 1    0    9   32 o  223.999   7.7431  579.117   39.702   0.0000   0.0000  579.117   39.702  ?   ?   223.999   7.7431 0.000000 7.743147 
1 1 1    0    9   33 o  187.752   7.5322  407.199   32.354   0.0000   0.0000  407.199   32.354  ?   ?   187.752   7.5322 0.000000 7.532239 
1 1 1    0    9   34 o  212.254   12.581  528.604   60.943   0.0000   0.0000  528.604   60.943  ?   ?   212.254   12.581 0.000000 12.58124 
1 1 1    0    9   35 o  156.610   7.3280  284.090   26.236   0.0000   0.0000  284.090   26.236  ?   ?   156.610   7.3280 0.000000 7.328039 
1 1 1    0    9   36 o   76.847   14.604   72.596   24.788   0.0000   0.0000   72.596   24.788  ?   ?    76.847   14.604 0.000000 14.60437 
1 1 1    0    9   37 o  101.740   13.346  125.733   30.378   0.0000   0.0000  125.733   30.378  ?   ?   101.740   13.346 0.000000 13.34639 
1 1 1    0    9   38 o  157.020   12.898  298.629   46.020   0.0000   0.0000  298.629   46.020  ?   ?   157.020   12.898 0.000000 12.89841 
1 1 1    0    9   39 o  177.390   7.7219  369.267   31.326   0.0000   0.0000  369.267   31.326  ?   ?   177.390   7.7219 0.000000 7.721882 
1 1 1    0    9   40 o  132.851   7.5488  207.958   22.896   0.0000   0.0000  207.958   22.896  ?   ?   132.851   7.5488 0.000000 7.548834 
1 1 1    0    9   41 o   51.557   12.097   33.955   14.050   0.0000   0.0000   33.955   14.050  ?   ?    51.557   12.097 0.000000 12.09712 
1 1 1    0    9   42 o   59.051   11.302   44.206   14.743   0.0000   0.0000   44.206   14.743  ?   ?    59.051   11.302 0.000000 11.30206 
1 1 1    0    9   43 o   24.419   10.471   0.8315   10.487   0.0000   0.0000   0.8315   10.487  ?   ?    24.419   10.471 0.000000 10.47062 
1 1 1    0    9   44 o   35.738   14.559   11.209   18.774   0.0000   0.0000   11.209   18.774  ?   ?    35.738   14.559 0.000000 14.55935 
1 1 1    0   10    0 o  251.954   10.736  729.917   61.867   0.0000   0.0000  729.917   61.867  ?   ?   251.954   10.736 0.000000 10.73587 
1 1 1    0   10    1 o  653.971   21.971  4935.69  328.927   0.0000   0.0000  4935.69  328.927  ?   ?   653.971   21.971 0.000000 21.97143 
1 1 1    0   10    2 o  853.972   19.790  8399.97  387.435  8721.49  547.072  8076.45  548.764  867.764   27.536  834.642   28.723 33.12170 39.78987 
1 1 1    0   10    3 o  450.694   15.811  2338.99  163.106  2338.99  163.106   0.0000   0.0000  450.694   15.811  ?   ?  0.000000 15.81107 
1 1 1    0   10    4 o  168.121   6.1882  324.592   23.809  299.920   33.029  351.281   34.353  161.419   8.9608  174.760   8.6012 -13.34042 12.42084 
1 1 1    0   10    5 o  375.465   13.905  1622.69  119.479   0.0000   0.0000  1622.69  119.479  ?   ?   375.465   13.905 0.000000 13.90514 
1 1 1    0   10    6 o  435.698   10.938  2181.07  109.161  2077.08  153.958  2286.20  154.799  424.618   15.844  445.599   15.176 -20.98102 21.93968 
1 1 1    0   10    7 o  642.476   15.217  4746.59  224.124  5058.88  317.418  4436.11  316.503  661.997   20.942  619.568   22.320 42.42987 30.60677 
1 1 1    0   10    8 o  398.191   14.873  1824.87  135.525  1824.87  135.525   0.0000   0.0000  398.191   14.873  ?   ?  0.000000 14.87279 
1 1 1    0   10   17 o  182.811   6.6724  383.738   27.916   0.0000   0.0000  383.738   27.916  ?   ?   182.811   6.6724 0.000000 6.672380 
1 1 1    0   10   18 o  466.435   11.877  2499.27  126.895   0.0000   0.0000  2499.27  126.895  ?   ?   466.435   11.877 0.000000 11.87699 
1 1 1    0   10   19 o  169.240   8.8921  329.564   34.378   0.0000   0.0000  329.564   34.378  ?   ?   169.240   8.8921 0.000000 8.892130 
1 1 1    0   10   20 o  385.016   10.588  1703.78   93.360   0.0000   0.0000  1703.78   93.360  ?   ?   385.016   10.588 0.000000 10.58759 
1 1 1    0   10   21 o  445.687   11.384  2284.84  116.221   0.0000   0.0000  2284.84  116.221  ?   ?   445.687   11.384 0.000000 11.38439 
1 1 1    0   10   22 o  361.776   9.6970  1505.10   80.350   0.0000   0.0000  1505.10   80.350  ?   ?   361.776   9.6970 0.000000 9.697006 
1 1 1    0   10   23 o  413.104   15.924  1974.95  150.518   0.0000   0.0000  1974.95  150.518  ?   ?   413.104   15.924 0.000000 15.92374 
1 1 1    0   10   24 f  164.451   10.558  312.557   39.591   0.0000   0.0000  312.557   39.591  ?   ?   164.451   10.558 0.000000 10.55752 
1 1 1    0   10   25 o  357.093   9.7873  1468.74   80.045   0.0000   0.0000  1468.74   80.045  ?   ?   357.093   9.7873 0.000000 9.787336 
1 1 1    0   10   27 o  272.918   8.5380  858.164   53.352   0.0000   0.0000  858.164   53.352  ?   ?   272.918   8.5380 0.000000 8.538002 
1 1 1    0   10   28 o  226.043   7.7117  588.632   39.903   0.0000   0.0000  588.632   39.903  ?   ?   226.043   7.7117 0.000000 7.711656 
1 1 1    0   10   29 o  125.415   8.4502  182.037   24.153   0.0000   0.0000  182.037   24.153  ?   ?   125.415   8.4502 0.000000 8.450245 
1 1 1    0   10   30 o   39.471   8.6388   18.660   7.5994   0.0000   0.0000   18.660   7.5994  ?   ?    39.471   8.6388 0.000000 8.638796 
1 1 1    0   10   31 o  170.115   7.0485  333.730   27.428   0.0000   0.0000  333.730   27.428  ?   ?   170.115   7.0485 0.000000 7.048544 
1 1 1    0   10   32 o  170.772   7.2710  336.648   28.400   0.0000   0.0000  336.648   28.400  ?   ?   170.772   7.2710 0.000000 7.271048 
1 1 1    0   10   33 o   58.764   8.1482   40.621   10.682   0.0000   0.0000   40.621   10.682  ?   ?    58.764   8.1482 0.000000 8.148174 
1 1 1    0   10   34 o   33.374   9.9233   13.113   8.1492   0.0000   0.0000   13.113   8.1492  ?   ?    33.374   9.9233 0.000000 9.923281 
1 1 1    0   10   35 o  123.796   7.1681  177.759   20.256   0.0000   0.0000  177.759   20.256  ?   ?   123.796   7.1681 0.000000 7.168131 
1 1 1    0   10   36 f   56.731   8.4032   38.214   10.599   0.0000   0.0000   38.214   10.599  ?   ?    56.731   8.4032 0.000000 8.403212 
1 1 1    0   10   37 o  104.688   7.4362  128.082   17.730   0.0000   0.0000  128.082   17.730  ?   ?   104.688   7.4362 0.000000 7.436166 
1 1 1    0   10   38 o   72.685   14.534   66.589   23.370   0.0000   0.0000   66.589   23.370  ?   ?    72.685   14.534 0.000000 14.53373 
1 1 1    0   10   39 o   79.337   14.289   79.679   25.033   0.0000   0.0000   79.679   25.033  ?   ?    79.337   14.289 0.000000 14.28902 
1 1 1    0   10   40 f   28.548   10.475   8.1971   8.9788   0.0000   0.0000   8.1971   8.9788  ?   ?    28.548   10.475 0.000000 10.47537 
1 1 1    0   10   41 o   39.671   10.496   19.800   9.6916   0.0000   0.0000   19.800   9.6916  ?   ?    39.671   10.496 0.000000 10.49593 
1 1 1    0   10   42 o   29.503   10.629   9.4354   9.1865   0.0000   0.0000   9.4354   9.1865  ?   ?    29.503   10.629 0.000000 10.62941 
1 1 1    0   10   43 o   73.931   8.6768   66.629   14.426   0.0000   0.0000   66.629   14.426  ?   ?    73.931   8.6768 0.000000 8.676801 
1 1 1    0   11    0 o  497.228   12.171  2839.89  138.735  2906.44  195.562  2772.46  196.846  502.230   17.010  490.422   17.537 11.80765 24.43145 
1 1 1    0   11    1 o  806.367   26.708  7537.79  493.030   0.0000   0.0000  7537.79  493.030  ?   ?   806.367   26.708 0.000000 26.70797 
1 1 1    0   11    3 o  316.340   8.6028  1149.16   62.329  1110.74   87.305  1189.10   89.013  310.701   12.281  321.508   12.099 -10.80637 17.23992 
1 1 1    0   11    4 o  338.184   12.912  1316.06   99.919   0.0000   0.0000  1316.06   99.919  ?   ?   338.184   12.912 0.000000 12.91198 
1 1 1    0   11    5 o  418.421   10.640  2011.32  101.980  2196.83  143.349  1821.23  145.109  436.911   14.331  397.566   15.954 39.34433 21.44578 
1 1 1    0   11    6 o  563.624   13.508  3650.06  174.532  3498.24  246.172  3803.51  247.485  550.711   19.530  574.393   18.820 -23.68127 27.12249 
1 1 1    0   11    7 o  129.074   5.8791  191.436   17.350  191.333   24.536  191.538   24.538  128.876   8.3499  128.946   8.3459 -0.6985474E-01 11.80567 
1 1 1    0   11    8 f  1218.35   27.746 17146.28  774.944 17857.80  1097.08 16437.73  1094.80  1238.31   38.694  1187.22   40.284 51.09009 55.85709 
1 1 1    0   11    9 o  186.087   9.9806  398.393   42.421  398.393   42.421   0.0000   0.0000  186.087   9.9806  ?   ?  0.000000 9.980572 
1 1 1    0   11   19 o  477.156   16.757  2624.70  183.017   0.0000   0.0000  2624.70  183.017  ?   ?   477.156   16.757 0.000000 16.75739 
1 1 1    0   11   20 o  199.578   7.1519  457.616   32.668   0.0000   0.0000  457.616   32.668  ?   ?   199.578   7.1519 0.000000 7.151854 
1 1 1    0   11   21 o  619.047   14.960  4417.05  212.295   0.0000   0.0000  4417.05  212.295  ?   ?   619.047   14.960 0.000000 14.95950 
1 1 1    0   11   22 o  454.634   11.698  2380.42  121.814   0.0000   0.0000  2380.42  121.814  ?   ?   454.634   11.698 0.000000 11.69761 
1 1 1    0   11   23 o  239.322   7.9024  658.651   43.296   0.0000   0.0000  658.651   43.296  ?   ?   239.322   7.9024 0.000000 7.902436 
1 1 1    0   11   24 o  489.038   12.348  2759.99  138.318   0.0000   0.0000  2759.99  138.318  ?   ?   489.038   12.348 0.000000 12.34768 
1 1 1    0   11   26 o  332.449   14.118  1282.46  107.349   0.0000   0.0000  1282.46  107.349  ?   ?   332.449   14.118 0.000000 14.11767 
1 1 1    0   11   27 o  106.284   6.4449  130.281   15.629   0.0000   0.0000  130.281   15.629  ?   ?   106.284   6.4449 0.000000 6.444879 
1 1 1    0   11   28 o  291.273   8.7499  978.448   58.359   0.0000   0.0000  978.448   58.359  ?   ?   291.273   8.7499 0.000000 8.749888 
1 1 1    0   11   29 o  198.703   7.4534  455.106   33.891   0.0000   0.0000  455.106   33.891  ?   ?   198.703   7.4534 0.000000 7.453359 
1 1 1    0   11   30 o   53.774   6.6905   33.775   8.0698   0.0000   0.0000   33.775   8.0698  ?   ?    53.774   6.6905 0.000000 6.690508 
1 1 1    0   11   31 o  274.865   11.610  878.281   72.993   0.0000   0.0000  878.281   72.993  ?   ?   274.865   11.610 0.000000 11.61025 
1 1 1    0   11   32 o   64.500   9.3346   49.091   13.401   0.0000   0.0000   49.091   13.401  ?   ?    64.500   9.3346 0.000000 9.334569 
1 1 1    0   11   33 o  233.031   8.0000  627.956   42.673   0.0000   0.0000  627.956   42.673  ?   ?   233.031   8.0000 0.000000 7.999980 
1 1 1    0   11   34 o  217.181   7.8782  546.249   39.159   0.0000   0.0000  546.249   39.159  ?   ?   217.181   7.8782 0.000000 7.878223 
1 1 1    0   11   35 o   45.932   8.9144   25.341   9.0480   0.0000   0.0000   25.341   9.0480  ?   ?    45.932   8.9144 0.000000 8.914384 
1 1 1    0   11   36 o   17.539   7.7186  -1.5900   6.0149   0.0000   0.0000  -1.5900   6.0149  ?   ?    17.539   7.7186 0.000000 7.718644 
1 1 1    0   11   37 o   85.371   7.4483   85.459   14.431   0.0000   0.0000   85.459   14.431  ?   ?    85.371   7.4483 0.000000 7.448348 
1 1 1    0   11   38 o   49.357   8.8260   29.466   9.6198   0.0000   0.0000   29.466   9.6198  ?   ?    49.357   8.8260 0.000000 8.825977 
1 1 1    0   11   39 o   58.449   9.0158   41.294   11.692   0.0000   0.0000   41.294   11.692  ?   ?    58.449   9.0158 0.000000 9.015799 
1 1 1    0   11   40 o   83.696   14.455   90.197   26.732   0.0000   0.0000   90.197   26.732  ?   ?    83.696   14.455 0.000000 14.45476 
1 1 1    0   11   41 o   78.079   15.087   80.717   26.027   0.0000   0.0000   80.717   26.027  ?   ?    78.079   15.087 0.000000 15.08678 
1 1 1    0   11   42 o   54.889   16.124   41.592   21.623   0.0000   0.0000   41.592   21.623  ?   ?    54.889   16.124 0.000000 16.12443 
1 1 1    0   12    0 o  389.028   10.006  1738.53   89.162  1706.26  125.451  1771.47  126.746  384.966   14.240  392.277   14.117 -7.311005 20.05165 
1 1 1    0   12    1 o  386.595   14.041  1720.44  124.231  1720.44  124.231   0.0000   0.0000  386.595   14.041  ?   ?  0.000000 14.04093 
1 1 1    0   12    2 o  978.770   32.193 11160.51  721.364   0.0000   0.0000 11160.51  721.364  ?   ?   978.770   32.193 0.000000 32.19332 
1 1 1    0   12    4 o  507.127   12.284  2953.84  142.805  2768.95  200.928  3142.57  203.001  490.116   17.913  522.322   16.976 -32.20621 24.67934 
1 1 1    0   12    5 o  689.238   16.190  5462.86  255.816  5537.71  360.785  5387.17  362.781  692.483   22.758  682.894   23.207 9.588440 32.50377 
1 1 1    0   12    6 o  668.393   15.731  5134.62  241.033  5117.92  340.111  5151.48  341.638  666.030   22.307  668.207   22.334 -2.177124 31.56596 
1 1 1    0   12    7 o  994.543   22.824 11393.62  520.381 11424.87  735.596 11362.32  736.263  992.928   32.360  990.163   32.480 2.764954 45.84853 
1 1 1    0   12    8 o  565.309   13.617  3668.60  176.463  3764.20  250.033  3573.73  249.083  571.892   19.098  557.167   19.531 14.72565 27.31691 
1 1 1    0   12    9 o  565.344   13.584  3668.37  176.053  3979.40  250.386  3364.25  247.591  588.190   18.593  540.614   20.012 47.57562 27.31625 
1 1 1    0   12   10 o  632.348   21.637  4602.97  313.191  4602.97  313.191   0.0000   0.0000  632.348   21.637  ?   ?  0.000000 21.63689 
1 1 1    0   12   21 o  179.010   9.4005  369.216   38.442   0.0000   0.0000  369.216   38.442  ?   ?   179.010   9.4005 0.000000 9.400529 
1 1 1    0   12   22 o   80.951   6.1409   75.636   11.311   0.0000   0.0000   75.636   11.311  ?   ?    80.951   6.1409 0.000000 6.140924 
1 1 1    0   12   23 f  347.128   14.313  1394.32  113.651   0.0000   0.0000  1394.32  113.651  ?   ?   347.128   14.313 0.000000 14.31260 
1 1 1    0   12   24 o  335.356   14.062  1302.34  107.867   0.0000   0.0000  1302.34  107.867  ?   ?   335.356   14.062 0.000000 14.06205 
1 1 1    0   12   25 o  382.839   10.471  1690.27   91.809   0.0000   0.0000  1690.27   91.809  ?   ?   382.839   10.471 0.000000 10.47080 
1 1 1    0   12   26 o  250.140   8.1179  720.645   46.489   0.0000   0.0000  720.645   46.489  ?   ?   250.140   8.1179 0.000000 8.117867 
1 1 1    0   12   27 o  466.280   17.755  2546.63  189.445   0.0000   0.0000  2546.63  189.445  ?   ?   466.280   17.755 0.000000 17.75542 
1 1 1    0   12   28 o  103.522   10.498  125.051   24.570   0.0000   0.0000  125.051   24.570  ?   ?   103.522   10.498 0.000000 10.49800 
1 1 1    0   12   29 o   64.175   6.4912   47.842   9.4185   0.0000   0.0000   47.842   9.4185  ?   ?    64.175   6.4912 0.000000 6.491170 
1 1 1    0   12   30 o  234.424   8.0356  634.164   43.120   0.0000   0.0000  634.164   43.120  ?   ?   234.424   8.0356 0.000000 8.035594 
1 1 1    0   12   31 o  149.920   7.0598  259.443   24.195   0.0000   0.0000  259.443   24.195  ?   ?   149.920   7.0598 0.000000 7.059816 
1 1 1    0   12   32 o   66.275   7.2333   51.225   10.811   0.0000   0.0000   51.225   10.811  ?   ?    66.275   7.2333 0.000000 7.233345 
1 1 1    0   12   33 o  133.013   9.0678  205.898   27.484   0.0000   0.0000  205.898   27.484  ?   ?   133.013   9.0678 0.000000 9.067763 
1 1 1    0   12   34 o  100.210   8.9044  117.439   20.243   0.0000   0.0000  117.439   20.243  ?   ?   100.210   8.9044 0.000000 8.904429 
1 1 1    0   12   35 o   91.040   7.1744   96.556   14.852   0.0000   0.0000   96.556   14.852  ?   ?    91.040   7.1744 0.000000 7.174373 
1 1 1    0   12   36 o   14.260   6.4523  -2.4926   4.5212   0.0000   0.0000  -2.4926   4.5212  ?   ?    14.260   6.4523 0.000000 6.452322 
1 1 1    0   12   37 o  100.071   7.3196  117.250   16.676   0.0000   0.0000  117.250   16.676  ?   ?   100.071   7.3196 0.000000 7.319575 
1 1 1    0   12   38 f   98.028   7.2981  112.875   16.283   0.0000   0.0000  112.875   16.283  ?   ?    98.028   7.2981 0.000000 7.298103 
1 1 1    0   12   39 o  128.865   7.4738  195.533   21.984   0.0000   0.0000  195.533   21.984  ?   ?   128.865   7.4738 0.000000 7.473816 
1 1 1    0   12   40 o   45.564   8.8802   25.513   8.9422   0.0000   0.0000   25.513   8.9422  ?   ?    45.564   8.8802 0.000000 8.880250 
1 1 1    0   12   41 o   67.717   8.6039   55.615   13.055   0.0000   0.0000   55.615   13.055  ?   ?    67.717   8.6039 0.000000 8.603913 
1 1 1    0   13    0 o  802.883   26.505  7468.76  487.181  7468.76  487.181   0.0000   0.0000  802.883   26.505  ?   ?  0.000000 26.50545 
1 1 1    0   13    1 o  131.840   5.8156  199.713   17.534  210.312   24.353  188.306   25.265  135.169   7.8936  127.816   8.6738 7.353851 11.72790 
1 1 1    0   13    2 o  659.337   22.157  5019.99  334.425   0.0000   0.0000  5019.99  334.425  ?   ?   659.337   22.157 0.000000 22.15692 
1 1 1    0   13    3 o  652.523   15.394  4894.47  230.268  4921.30  324.633  4867.29  326.672  653.030   21.715  649.380   21.976 3.650024 30.89464 
1 1 1    0   13    4 o  1332.74   43.553 20803.68  1328.86   0.0000   0.0000 20803.68  1328.86  ?   ?   1332.74   43.553 0.000000 43.55308 
1 1 1    0   13    5 o  600.165   14.254  4136.95  196.114  4058.86  276.341  4216.18  278.363  593.515   20.340  604.958   20.100 -11.44232 28.59592 
1 1 1    0   13    6 o  383.678   9.9087  1689.91   87.081  1686.79  122.383  1693.11  123.933  383.037   13.961  383.743   14.112 -0.7056885 19.85069 
1 1 1    0   13    7 o  882.986   20.353  8965.45  411.989  8911.67  582.143  9019.42  583.140  878.426   28.948  883.755   28.822 -5.329163 40.84961 
1 1 1    0   13    8 o  816.536   26.914  7689.29  503.101  7689.29  503.101   0.0000   0.0000  816.536   26.914  ?   ?  0.000000 26.91378 
1 1 1    0   13    9 o  658.106   15.474  4972.21  233.459  5553.64  331.196  4397.98  329.136  694.766   20.818  617.888   23.278 76.87793 31.22891 
1 1 1    0   13   10 o  916.910   21.002  9664.60  441.453 10334.62  626.124  9002.30  622.510  946.504   28.890  882.937   30.802 63.56726 42.23049 
1 1 1    0   13   23 o  482.093   17.904  2702.86  197.524   0.0000   0.0000  2702.86  197.524  ?   ?   482.093   17.904 0.000000 17.90378 
1 1 1    0   13   25 o  423.246   11.139  2068.41  107.980   0.0000   0.0000  2068.41  107.980  ?   ?   423.246   11.139 0.000000 11.13858 
1 1 1    0   13   27 o  231.969   10.703  622.919   56.762   0.0000   0.0000  622.919   56.762  ?   ?   231.969   10.703 0.000000 10.70292 
1 1 1    0   13   28 o  381.839   10.432  1686.21   91.230   0.0000   0.0000  1686.21   91.230  ?   ?   381.839   10.432 0.000000 10.43197 
1 1 1    0   13   29 o   84.473   11.060   83.969   20.904   0.0000   0.0000   83.969   20.904  ?   ?    84.473   11.060 0.000000 11.06003 
1 1 1    0   13   30 o  112.033   10.911  146.756   27.668   0.0000   0.0000  146.756   27.668  ?   ?   112.033   10.911 0.000000 10.91092 
1 1 1    0   13   32 o  137.033   7.0253  217.040   21.996   0.0000   0.0000  217.040   21.996  ?   ?   137.033   7.0253 0.000000 7.025271 
1 1 1    0   13   33 o  201.625   7.8076  470.672   36.020   0.0000   0.0000  470.672   36.020  ?   ?   201.625   7.8076 0.000000 7.807626 
1 1 1    0   13   34 f  206.760   7.9317  496.120   37.525   0.0000   0.0000  496.120   37.525  ?   ?   206.760   7.9317 0.000000 7.931669 
1 1 1    0   13   35 o  168.695   9.9019  334.337   38.125   0.0000   0.0000  334.337   38.125  ?   ?   168.695   9.9019 0.000000 9.901935 
1 1 1    0   13   36 o   75.427   9.3137   67.674   15.763   0.0000   0.0000   67.674   15.763  ?   ?    75.427   9.3137 0.000000 9.313716 
1 1 1    0   13   37 o   40.516   8.9275   20.025   8.0679   0.0000   0.0000   20.025   8.0679  ?   ?    40.516   8.9275 0.000000 8.927544 
1 1 1    0   13   38 o   68.524   7.7224   55.712   11.920   0.0000   0.0000   55.712   11.920  ?   ?    68.524   7.7224 0.000000 7.722387 
1 1 1    0   13   39 o  101.844   7.5313  122.613   17.459   0.0000   0.0000  122.613   17.459  ?   ?   101.844   7.5313 0.000000 7.531310 
1 1 1    0   13   40 o   55.789   8.5147   37.812   10.545   0.0000   0.0000   37.812   10.545  ?   ?    55.789   8.5147 0.000000 8.514707 
1 1 1    0   13   41 o   29.031   9.6726   9.8566   7.5393   0.0000   0.0000   9.8566   7.5393  ?   ?    29.031   9.6726 0.000000 9.672588 
1 1 1    0   14    0 f  139.662   8.2450  224.525   26.280  224.525   26.280   0.0000   0.0000  139.662   8.2450  ?   ?  0.000000 8.244969 
1 1 1    0   14    1 o  947.034   21.839 10332.95  474.121 10786.17  669.630  9877.34  671.390  964.839   30.312  922.760   31.786 42.07947 43.92255 
1 1 1    0   14    2 o  490.880   17.142  2773.58  192.611   0.0000   0.0000  2773.58  192.611  ?   ?   490.880   17.142 0.000000 17.14247 
1 1 1    0   14    3 o  458.946   11.329  2417.24  119.199  2319.13  167.590  2517.68  169.572  448.951   16.311  467.848   15.833 -18.89700 22.73183 
1 1 1    0   14    4 o  189.609   6.5338  412.728   28.358  433.813   39.387  390.035   40.862  194.275   8.8672  184.136   9.7146 10.13983 13.15295 
1 1 1    0   14    5 o  669.650   22.427  5166.24  343.793   0.0000   0.0000  5166.24  343.793  ?   ?   669.650   22.427 0.000000 22.42661 
1 1 1    0   14    6 o  369.277   13.747  1567.36  116.174   0.0000   0.0000  1567.36  116.174  ?   ?   369.277   13.747 0.000000 13.74730 
1 1 1    0   14    7 f  778.612   18.103  6964.47  323.126  7083.40  456.322  6844.86  457.618  783.971   25.424  770.556   25.943 13.41449 36.32392 
1 1 1    0   14    8 o  517.672   12.625  3074.96  149.828  3255.67  211.717  2893.65  212.061  532.132   17.379  501.537   18.476 30.59500 25.36488 
1 1 1    0   14    9 o  350.882   9.4286  1413.06   75.773  1360.26  107.634  1464.95  106.690  344.003   13.676  357.058   13.056 -13.05481 18.90759 
1 1 1    0   14   10 o  532.892   18.612  3266.77  227.021  3266.77  227.021   0.0000   0.0000  532.892   18.612  ?   ?  0.000000 18.61205 
1 1 1    0   14   28 o  139.493   7.0378  224.469   22.433   0.0000   0.0000  224.469   22.433  ?   ?   139.493   7.0378 0.000000 7.037779 
1 1 1    0   14   29 o  238.708   8.2364  657.745   45.004   0.0000   0.0000  657.745   45.004  ?   ?   238.708   8.2364 0.000000 8.236383 
1 1 1    0   14   30 o   83.273   11.230   81.851   20.892   0.0000   0.0000   81.851   20.892  ?   ?    83.273   11.230 0.000000 11.22990 
1 1 1    0   14   32 o  384.933   16.083  1757.97  141.607   0.0000   0.0000  1757.97  141.607  ?   ?   384.933   16.083 0.000000 16.08265 
1 1 1    0   14   33 o   99.665   11.485  117.626   25.760   0.0000   0.0000  117.626   25.760  ?   ?    99.665   11.485 0.000000 11.48452 
1 1 1    0   14   34 o   67.154   7.4796   52.877   11.320   0.0000   0.0000   52.877   11.320  ?   ?    67.154   7.4796 0.000000 7.479629 
1 1 1    0   14   35 o  157.622   7.5494  289.379   27.200   0.0000   0.0000  289.379   27.200  ?   ?   157.622   7.5494 0.000000 7.549429 
1 1 1    0   14   36 o  119.809   7.3981  167.788   20.220   0.0000   0.0000  167.788   20.220  ?   ?   119.809   7.3981 0.000000 7.398141 
1 1 1    0   14   37 o   66.546   7.7994   52.505   11.673   0.0000   0.0000   52.505   11.673  ?   ?    66.546   7.7994 0.000000 7.799414 
1 1 1    0   14   38 o   53.346   10.840   35.293   12.804   0.0000   0.0000   35.293   12.804  ?   ?    53.346   10.840 0.000000 10.83982 
1 1 1    0   14   39 o   56.738   10.890   40.154   13.650   0.0000   0.0000   40.154   13.650  ?   ?    56.738   10.890 0.000000 10.89011 
1 1 1    0   14   40 o   79.423   7.8514   75.493   14.108   0.0000   0.0000   75.493   14.108  ?   ?    79.423   7.8514 0.000000 7.851389 
1 1 1    0   15    0 o  211.174   9.6171  512.623   46.434  512.623   46.434   0.0000   0.0000  211.174   9.6171  ?   ?  0.000000 9.617051 
1 1 1    0   15    2 f  323.152   8.7805  1198.60   64.986  1257.82   91.082  1137.20   92.749  330.852   12.029  314.505   12.891 16.34702 17.63189 
1 1 1    0   15    3 o  626.357   14.834  4504.50  212.999  4555.83  300.193  4452.47  302.269  629.057   20.845  621.820   21.236 7.236938 29.75724 
1 1 1    0   15    4 o  321.502   8.7024  1186.29   64.080  1149.56   89.667  1224.64   91.609  316.269   12.391  326.458   12.263 -10.18918 17.43321 
1 1 1    0   15    5 o  386.708   9.9469  1716.41   88.107  1696.62  123.623  1736.83  125.605  384.211   14.059  388.739   14.118 -4.527924 19.92434 
1 1 1    0   15    6 o  1162.37   37.750 15652.10  1004.57   0.0000   0.0000 15652.10  1004.57  ?   ?   1162.37   37.750 0.000000 37.74951 
1 1 1    0   15    7 o  410.614   14.882  1938.00  139.853   0.0000   0.0000  1938.00  139.853  ?   ?   410.614   14.882 0.000000 14.88186 
1 1 1    0   15    8 o  1124.48   25.720 14559.74  663.020 15767.64  937.319 13350.12  937.985  1167.40   35.064  1073.16   38.188 94.24341 51.84409 
1 1 1    0   15    9 o  267.302   7.9164  820.066   48.456  775.039   68.669  864.723   68.387  259.650   11.566  274.332   10.896 -14.68188 15.88969 
1 1 1    0   15   10 o  727.146   24.331  6094.60  405.020  6094.60  405.020   0.0000   0.0000  727.146   24.331  ?   ?  0.000000 24.33142 
1 1 1    0   15   11 o  115.996   8.9342  155.238   23.574  155.238   23.574   0.0000   0.0000  115.996   8.9342  ?   ?  0.000000 8.934203 
1 1 1    0   15   31 o  199.152   11.735  463.487   53.337   0.0000   0.0000  463.487   53.337  ?   ?   199.152   11.735 0.000000 11.73476 
1 1 1    0   15   32 o  168.617   7.5702  329.176   29.188   0.0000   0.0000  329.176   29.188  ?   ?   168.617   7.5702 0.000000 7.570228 
1 1 1    0   15   33 o   48.652   7.8561   28.096   8.4636   0.0000   0.0000   28.096   8.4636  ?   ?    48.652   7.8561 0.000000 7.856059 
1 1 1    0   15   34 o   51.505   10.265   32.142   11.695   0.0000   0.0000   32.142   11.695  ?   ?    51.505   10.265 0.000000 10.26516 
1 1 1    0   15   35 o   56.152   7.7575   37.377   9.7193   0.0000   0.0000   37.377   9.7193  ?   ?    56.152   7.7575 0.000000 7.757479 
1 1 1    0   15   37 o   44.046   12.867   24.203   13.803   0.0000   0.0000   24.203   13.803  ?   ?    44.046   12.867 0.000000 12.86728 
1 1 1    0   15   38 f  125.911   7.6441  187.105   21.960   0.0000   0.0000  187.105   21.960  ?   ?   125.911   7.6441 0.000000 7.644064 
1 1 1    0   15   39 o   84.333   7.6737   84.663   14.673   0.0000   0.0000   84.663   14.673  ?   ?    84.333   7.6737 0.000000 7.673735 
1 1 1    0   16    0 o  449.763   15.965  2325.95  164.351   0.0000   0.0000  2325.95  164.351  ?   ?   449.763   15.965 0.000000 15.96535 
1 1 1    0   16    1 o  912.369   29.785  9613.05  622.128  9613.05  622.128   0.0000   0.0000  912.369   29.785  ?   ?  0.000000 29.78469 
1 1 1    0   16    2 o  753.793   24.855  6548.55  428.906  6548.55  428.906   0.0000   0.0000  753.793   24.855  ?   ?  0.000000 24.85451 
1 1 1    0   16    3 o  295.142   8.2314  999.707   55.639  967.909   77.778  1033.03   79.625  290.217   11.715  299.844   11.606 -9.626556 16.49022 
1 1 1    0   16    4 o  739.112   17.313  6274.64  293.341  6652.67  413.736  5892.51  415.968  759.989   23.777  714.954   25.420 45.03485 34.80666 
1 1 1    0   16    5 o  973.135   22.295 10891.81  497.367 10854.06  702.268 10929.81  704.503  969.263   31.648  972.646   31.638 -3.382446 44.74979 
1 1 1    0   16    6 o  367.010   9.6086  1545.98   80.772  1593.25  113.353  1497.22  115.126  372.359   13.301  360.902   13.941 11.45642 19.26820 
1 1 1    0   16    7 o  840.394   27.651  8148.75  531.991   0.0000   0.0000  8148.75  531.991  ?   ?   840.394   27.651 0.000000 27.65120 
1 1 1    0   16    8 o  761.064   25.220  6678.20  439.413   0.0000   0.0000  6678.20  439.413  ?   ?   761.064   25.220 0.000000 25.22048 
1 1 1    0   16    9 o  117.785   5.8632  159.456   15.782  161.071   22.292  157.833   22.346  118.221   8.2777  117.012   8.3859 1.208946 11.78320 
1 1 1    0   16   10 o  732.797   17.116  6170.49  287.533  6669.21  407.399  5675.50  405.872  760.660   23.391  701.311   25.287 59.34906 34.44630 
1 1 1    0   16   11 f  140.170   6.2640  225.739   20.077  224.337   29.246  226.989   27.611  139.542   9.1938  140.411   8.6196 -0.8688812 12.60245 
1 1 1    0   16   12 o  229.888   10.943  607.895   57.504  607.895   57.504   0.0000   0.0000  229.888   10.943  ?   ?  0.000000 10.94293 
1 1 1    0   16   36 o   39.142   11.535   18.747   11.051   0.0000   0.0000   18.747   11.051  ?   ?    39.142   11.535 0.000000 11.53506 
1 1 1    0   16   38 o   41.168   11.878   21.307   11.828   0.0000   0.0000   21.307   11.828  ?   ?    41.168   11.878 0.000000 11.87780 
1 1 1    0   17    0 o  645.024   15.247  4776.88  225.456  4885.96  317.960  4666.58  319.735  651.485   21.318  636.594   21.942 14.89154 30.59294 
1 1 1    0   17    1 o  425.722   10.714  2080.42  104.480  2044.43  146.856  2117.30  148.676  421.709   15.216  429.175   15.135 -7.466431 21.46135 
1 1 1    0   17    2 o  599.086   20.155  4130.37  276.416  4130.37  276.416   0.0000   0.0000  599.086   20.155  ?   ?  0.000000 20.15549 
1 1 1    0   17    3 o  815.634   26.757  7672.67  499.633  7672.67  499.633   0.0000   0.0000  815.634   26.757  ?   ?  0.000000 26.75743 
1 1 1    0   17    4 o  683.829   16.040  5370.02  251.453  5368.43  354.479  5371.62  356.748  682.719   22.680  682.902   22.820 -0.1828003 32.17380 
1 1 1    0   17    5 o  956.560   21.935 10525.61  481.015 10471.38  679.133 10580.21  681.388  951.864   31.165  956.818   31.106 -4.953552 44.03223 
1 1 1    0   17    6 o  336.838   9.0255  1302.25   69.631  1298.89   97.592  1305.74   99.379  336.182   12.686  337.056   12.885 -0.8734131 18.08206 
1 1 1    0   17    7 o  586.135   14.011  3944.11  188.257  3972.61  265.418  3915.26  267.061  587.466   19.736  583.171   20.006 4.295105 28.10268 
1 1 1    0   17    8 o  1227.99   39.963 17535.64  1123.51   0.0000   0.0000 17535.64  1123.51  ?   ?   1227.99   39.963 0.000000 39.96347 
1 1 1    0   17    9 o  749.393   24.898  6480.37  427.139   0.0000   0.0000  6480.37  427.139  ?   ?   749.393   24.898 0.000000 24.89796 
1 1 1    0   17   10 o  478.591   16.931  2636.20  185.470  2636.20  185.470   0.0000   0.0000  478.591   16.931  ?   ?  0.000000 16.93143 
1 1 1    0   17   11 o  598.816   14.323  4119.48  196.624  4382.04  279.366  3861.74  276.789  616.656   19.788  578.668   20.899 37.98749 28.78089 
1 1 1    0   17   12 f  445.039   11.207  2275.24  114.250  2550.90  163.300  2010.94  159.902  470.827   15.149  417.787   16.729 53.04025 22.56928 
1 1 1    0   18    0 o  1305.76   29.865 19676.71  893.989 21117.29  1263.36 18231.87  1265.23  1348.12   40.926  1251.14   44.182 96.98120 60.22482 
1 1 1    0   18    1 o  404.562   10.332  1878.79   95.743  1930.77  134.494  1825.38  136.325  409.848   14.337  398.443   14.951 11.40558 20.71442 
1 1 1    0   18    2 o  1321.97   29.922 20170.57  906.785 19198.93  1281.26 21145.64  1283.52  1284.07   43.589  1348.61   41.566 -64.54419 60.23074 
1 1 1    0   18    3 o  257.457   7.5933  760.767   44.767  734.334   62.395  788.810   64.266  252.766   10.793  261.995   10.723 -9.228745 15.21391 
1 1 1    0   18    4 o  670.241   22.306  5175.45  342.255  5175.45  342.255   0.0000   0.0000  670.241   22.306  ?   ?  0.000000 22.30614 
1 1 1    0   18    5 o  436.482   11.003  2187.33  110.014  2344.31  154.576  2026.19  156.612  451.577   14.952  419.661   16.310 31.91623 22.12665 
1 1 1    0   18    6 o  294.216   8.3091  993.593   55.987  1100.40   78.344  882.118   80.037  309.482   11.060  276.935   12.640 32.54660 16.79617 
1 1 1    0   18    7 o  944.486   21.681 10269.16  469.443 10056.95  662.996 10482.52  664.792  932.060   31.072  951.766   30.508 -19.70514 43.54596 
1 1 1    0   18    8 o  249.211   7.5575  712.931   43.126  741.505   60.496  683.406   61.496  253.996   10.412  243.781   11.032 10.21414 15.16963 
1 1 1    0   18    9 f  182.215   9.4048  381.948   39.153   0.0000   0.0000  381.948   39.153  ?   ?   182.215   9.4048 0.000000 9.404823 
1 1 1    0   18   10 o  664.042   22.336  5090.12  339.533   0.0000   0.0000  5090.12  339.533  ?   ?   664.042   22.336 0.000000 22.33602 
1 1 1    0   18   11 o  661.576   15.616  5033.48  236.838  5469.42  336.064  4603.33  333.825  688.323   21.323  631.021   23.116 57.30188 31.44883 
1 1 1    0   18   12 o  157.083   6.4810  283.501   23.288  291.868   33.901  276.025   32.046  159.191   9.3306  154.816   9.0691 4.374588 13.01184 
1 1 1    0   18   13 o  437.383   16.123  2206.41  161.385  2206.41  161.385   0.0000   0.0000  437.383   16.123  ?   ?  0.000000 16.12300 
1 1 1    0   19    0 o  115.455   5.7722  153.215   15.229  170.057   21.073  134.802   22.034  121.537   7.6014  108.037   8.9775 13.49976 11.76334 
1 1 1    0   19    1 o  413.026   10.462  1958.44   98.975  1902.45  138.990  2016.05  140.974  406.736   14.932  418.740   14.709 -12.00369 20.95943 
1 1 1    0   19    2 o  570.130   13.675  3731.89  178.726  3801.48  251.681  3661.09  253.846  574.656   19.131  563.864   19.668 10.79175 27.43806 
1 1 1    0   19    3 o  752.688   17.519  6511.67  302.297  6486.59  426.362  6537.02  428.674  749.796   24.839  752.700   24.877 -2.904663 35.15480 
1 1 1    0   19    4 o  684.280   16.103  5379.96  252.601  5526.94  356.092  5231.07  358.384  692.421   22.463  673.476   23.248 18.94562 32.32705 
1 1 1    0   19    5 o  1044.12   34.024 12649.32  813.320 12649.32  813.320   0.0000   0.0000  1044.12   34.024  ?   ?  0.000000 34.02441 
1 1 1    0   19    6 o  530.821   12.942  3235.30  157.494  3524.02  221.738  2941.34  223.736  553.333   17.503  505.230   19.353 48.10342 26.09376 
1 1 1    0   19    7 o  915.213   21.148  9648.30  443.702 10006.16  626.571  9288.34  628.412  929.440   29.444  895.049   30.672 34.39172 42.51728 
1 1 1    0   19    8 o  409.323   10.477  1924.21   98.232  1986.08  138.282  1861.18  139.568  415.483   14.541  402.122   15.167 13.36035 21.01137 
1 1 1    0   19    9 o  225.960   7.2225  586.242   37.365  574.433   52.549  598.317   53.140  223.472   10.285  228.088   10.189 -4.615219 14.47726 
1 1 1    0   19   10 o  634.561   21.482  4652.75  312.053   0.0000   0.0000  4652.75  312.053  ?   ?   634.561   21.482 0.000000 21.48237 
1 1 1    0   19   11 o  240.720   10.622  666.785   58.470   0.0000   0.0000  666.785   58.470  ?   ?   240.720   10.622 0.000000 10.62161 
1 1 1    0   19   12 o  758.565   25.547  6690.00  443.628  6690.00  443.628   0.0000   0.0000  758.565   25.547  ?   ?  0.000000 25.54745 
1 1 1    0   19   13 o  642.123   21.819  4783.84  320.715   0.0000   0.0000  4783.84  320.715  ?   ?   642.123   21.819 0.000000 21.81891 
1 1 1    0   20    0 o  624.256   14.782  4476.53  211.537  4416.76  298.165  4537.10  300.162  619.031   21.042  627.441   20.897 -8.409668 29.65539 
1 1 1    0   20    1 f  309.028   8.5409  1096.27   60.449  1139.84   84.591  1050.80   86.412  314.909   11.738  302.283   12.497 12.62555 17.14515 
1 1 1    0   20    2 f  547.204   13.188  3438.34  165.430  3452.64  232.860  3423.78  235.061  547.545   18.578  545.214   18.835 2.331360 26.45589 
1 1 1    0   20    3 o  660.292   15.626  5010.43  236.528  5247.67  333.371  4769.94  335.643  674.605   21.584  642.906   22.810 31.69897 31.40329 
1 1 1    0   20    4 f  324.530   8.8500  1209.15   65.780  1298.26   92.079  1116.27   94.004  336.067   11.971  311.488   13.194 24.57895 17.81567 
1 1 1    0   20    5 o  106.545   5.7181  130.542   13.915  127.401   19.215  134.005   20.178  105.081   8.0378  107.769   8.2296 -2.688110 11.50356 
1 1 1    0   20    6 o  255.371   10.635  749.859   62.125  749.859   62.125   0.0000   0.0000  255.371   10.635  ?   ?  0.000000 10.63521 
1 1 1    0   20    7 o  488.899   12.073  2745.19  135.314  2933.82  190.495  2553.08  192.243  504.718   16.486  470.594   17.852 34.12411 24.30009 
1 1 1    0   20    8 o  434.999   11.002  2174.29  109.629  2294.48  154.371  2052.01  155.715  446.388   15.107  421.977   16.127 24.41068 22.09728 
1 1 1    0   20    9 o  320.134   8.8159  1177.17   64.638  1174.18   91.058  1180.21   91.769  319.395   12.460  320.208   12.526 -0.8131409 17.66774 
1 1 1    0   20   10 o  410.492   10.555  1936.90   99.243  1964.06  140.397  1909.77  140.305  412.792   14.861  407.008   15.063 5.784271 21.15990 
1 1 1    0   20   11 o  209.025   9.9422  503.025   47.504   0.0000   0.0000  503.025   47.504  ?   ?   209.025   9.9422 0.000000 9.942248 
1 1 1    0   20   12 f  679.439   16.068  5325.77  250.269  5671.05  355.291  4985.73  352.592  698.727   22.209  654.570   23.536 44.15741 32.35988 
1 1 1    0   20   13 o   24.837   8.1664   6.7599   5.3792   6.7599   5.3792   0.0000   0.0000   24.837   8.1664  ?   ?  0.000000 8.166389 
1 1 1    0   20   14 o  314.566   12.571  1141.72   90.472   0.0000   0.0000  1141.72   90.472  ?   ?   314.566   12.571 0.000000 12.57129 
1 1 1    0   21    0 o  156.599   8.9360  282.276   31.947   0.0000   0.0000  282.276   31.947  ?   ?   156.599   8.9360 0.000000 8.935994 
1 1 1    0   21    1 o  155.330   6.1489  277.115   21.852  296.627   30.236  255.780   31.617  160.590   8.2407  149.014   9.3018 11.57681 12.42711 
1 1 1    0   21    2 o  249.785   7.5101  716.313   42.955  727.598   59.874  704.346   61.661  251.561   10.405  247.465   10.896 4.096466 15.06588 
1 1 1    0   21    3 o  242.783   7.3842  676.735   41.050  662.020   57.196  692.367   58.951  239.928   10.424  245.370   10.505 -5.441559 14.79858 
1 1 1    0   21    4 o  210.977   6.8937  511.080   33.297  499.034   46.290  523.996   47.931  208.293   9.7210  213.443   9.8221 -5.149338 13.81923 
1 1 1    0   21    5 o  102.365   5.7614  120.547   13.466  126.538   18.680  114.067   19.429  104.729   7.8373   99.331   8.6173 5.398643 11.64824 
1 1 1    0   21    6 o  375.683   9.7839  1621.35   84.190  1616.38  118.081  1626.50  120.070  374.698   13.770  375.848   13.960 -1.150269 19.60848 
1 1 1    0   21    7 o  485.738   16.924  2721.51  188.170  2721.51  188.170   0.0000   0.0000  485.738   16.924  ?   ?  0.000000 16.92441 
1 1 1    0   21    8 o  138.909   6.0832  221.758   19.325  245.597   27.011  196.763   27.659  146.060   8.0986  130.578   9.3006 15.48122 12.33247 
1 1 1    0   21    9 o  472.324   11.755  2564.94  127.284  2695.21  179.618  2433.54  180.398  483.233   16.237  458.958   17.176 24.27493 23.63617 
1 1 1    0   21   10 o  252.711   7.6989  733.758   44.550  697.633   62.963  769.975   63.042  246.074   11.191  258.601   10.657 -12.52797 15.45327 
1 1 1    0   21   11 o  171.936   6.5501  339.738   25.770  400.023   36.839  281.969   36.062  186.423   8.6436  156.299   10.119 30.12407 13.30821 
1 1 1    0   21   13 o  476.654   11.893  2616.68  129.955  2835.80  185.387  2404.97  182.223  494.897   16.363  455.382   17.488 39.51471 23.94935 
1 1 1    0   21   14 o  330.446   13.378  1262.00  101.135  1262.00  101.135   0.0000   0.0000  330.446   13.378  ?   ?  0.000000 13.37825 
1 1 1    0   21   15 o  277.530   12.328  890.089   78.237  890.089   78.237   0.0000   0.0000  277.530   12.328  ?   ?  0.000000 12.32795 
1 1 1    0   22    0 o  236.680   10.518  644.448   56.928   0.0000   0.0000  644.448   56.928  ?   ?   236.680   10.518 0.000000 10.51845 
1 1 1    0   22    1 o  151.075   8.8607  262.831   30.553   0.0000   0.0000  262.831   30.553  ?   ?   151.075   8.8607 0.000000 8.860730 
1 1 1    0   22    2 o  244.656   7.5439  687.379   42.260  811.682   59.136  557.645   60.414  265.725   9.7242  219.982   12.026 45.74309 15.46525 
1 1 1    0   22    3 o  490.358   12.113  2763.08  136.169  2973.66  191.463  2547.54  193.701  507.896   16.466  469.787   18.019 38.10834 24.40942 
1 1 1    0   22    4 o  307.231   8.5024  1084.19   59.826  1077.60   83.623  1091.10   85.625  305.984   11.944  307.875   12.156 -1.890747 17.04198 
1 1 1    0   22    5 o  125.856   5.8736  182.076   16.900  164.727   23.347  201.173   24.494  119.487   8.5803  132.145   8.1248 -12.65816 11.81671 
1 1 1    0   22    6 o  561.398   13.553  3626.72  174.427  3723.06  245.606  3528.69  247.762  567.448   18.907  552.240   19.602 15.20801 27.23427 
1 1 1    0   22    7 o  378.909   9.9003  1650.53   85.923  1723.60  120.673  1575.38  122.373  386.707   13.634  369.552   14.473 17.15430 19.88301 
1 1 1    0   22    8 o  473.575   16.648  2591.89  180.454  2591.89  180.454   0.0000   0.0000  473.575   16.648  ?   ?  0.000000 16.64768 
1 1 1    0   22    9 o  350.777   9.4067  1414.84   75.575  1517.29  106.527  1311.04  107.234  362.778   12.829  337.012   13.910 25.76630 18.92290 
1 1 1    0   22   10 o  268.363   11.286  830.148   69.279  830.148   69.279   0.0000   0.0000  268.363   11.286  ?   ?  0.000000 11.28633 
1 1 1    0   22   11 o  474.502   11.812  2592.77  128.488  2944.67  182.150  2244.25  181.273  504.525   15.768  439.752   18.020 64.77225 23.94454 
1 1 1    0   22   12 o  151.499   9.2544  264.874   31.988  264.874   31.988   0.0000   0.0000  151.499   9.2544  ?   ?  0.000000 9.254437 
1 1 1    0   22   13 o  158.123   9.0282  288.444   32.590   0.0000   0.0000  288.444   32.590  ?   ?   158.123   9.0282 0.000000 9.028236 
1 1 1    0   22   14 o  235.047   7.6463  635.523   41.146  647.781   59.583  624.349   56.889  236.857   11.003  232.571   10.699 4.285828 15.34733 
1 1 1    0   22   15 o  360.186   14.240  1503.35  117.348  1503.35  117.348   0.0000   0.0000  360.186   14.240  ?   ?  0.000000 14.23993 
1 1 1    0   23    0 o   57.730   6.5291   38.721   8.4893   34.276   12.639   42.375   11.458   53.684   10.646   60.159   8.5490 -6.474560 13.65396 
1 1 1    0   23    1 o  169.136   6.4596  328.668   25.000  356.056   35.079  300.396   35.639  175.891   8.7269  161.440   9.6743 14.45164 13.02881 
1 1 1    0   23    2 o  170.400   9.2225  334.413   35.892   0.0000   0.0000  334.413   35.892  ?   ?   170.400   9.2225 0.000000 9.222468 
1 1 1    0   23    3 o  325.387   8.9151  1216.70   66.438  1336.01   93.070  1092.73   94.872  340.642   11.937  307.828   13.477 32.81415 18.00291 
1 1 1    0   23    4 o  178.545   6.5350  366.260   26.703  390.777   37.291  340.459   38.255  184.256   8.8543  171.873   9.7491 12.38280 13.16976 
1 1 1    0   23    5 o  112.415   5.7981  145.359   14.892  163.314   20.511  125.343   21.656  119.040   7.5550  104.059   9.1719 14.98048 11.88285 
1 1 1    0   23    6 o  235.718   7.3484  638.434   39.660  698.568   55.285  574.673   56.927  246.353   9.8088  223.255   11.158 23.09772 14.85670 
1 1 1    0   23    7 o  482.460   11.901  2679.11  131.622  2594.27  185.215  2765.67  187.081  473.419   17.094  488.930   16.716 -15.51123 23.90858 
1 1 1    0   23    8 o  313.307   8.7131  1128.71   62.520  1223.51   87.804  1031.21   89.042  325.792   11.776  298.864   13.028 26.92813 17.56101 
1 1 1    0   23   10 o  316.162   8.7955  1149.88   63.687  1121.49   90.015  1178.33   90.118  311.637   12.626  319.503   12.327 -7.866455 17.64568 
1 1 1    0   23   11 o  294.779   8.4505  999.642   57.046  1002.37   80.996  996.958   80.360  294.636   12.017  293.849   11.954 0.7862244 16.95016 
1 1 1    0   23   12 o  115.726   8.7656  154.885   23.082  154.885   23.082   0.0000   0.0000  115.726   8.7656  ?   ?  0.000000 8.765594 
1 1 1    0   23   13 o   56.278   5.8995   36.759   7.4982   49.812   11.001   25.433   10.247   65.417   7.4693   46.119   9.9824 19.29828 12.46753 
1 1 1    0   23   15 o  314.920   13.080  1148.98   94.223  1148.98   94.223   0.0000   0.0000  314.920   13.080  ?   ?  0.000000 13.07992 
1 1 1    0   23   16 o  405.901   15.704  1918.47  145.847  1918.47  145.847   0.0000   0.0000  405.901   15.704  ?   ?  0.000000 15.70360 
1 1 1    0   24    0 o  649.775   15.539  4871.09  231.458  5349.77  326.278  4386.18  328.394  678.825   20.992  613.644   23.387 65.18127 31.42636 
1 1 1    0   24    1 o  329.185   8.9523  1245.74   67.495  1300.36   94.548  1188.98   96.384  335.896   12.299  321.045   13.124 14.85117 17.98621 
1 1 1    0   24    2 o  232.124   7.3285  619.161   38.949  692.051   54.478  542.946   55.706  245.197   9.7110  216.966   11.238 28.23189 14.85256 
1 1 1    0   24    3 o  221.342   10.226  564.477   51.750   0.0000   0.0000  564.477   51.750  ?   ?   221.342   10.226 0.000000 10.22631 
1 1 1    0   24    4 o  140.203   8.7719  226.719   28.052   0.0000   0.0000  226.719   28.052  ?   ?   140.203   8.7719 0.000000 8.771856 
1 1 1    0   24    5 o  403.221   10.388  1871.32   95.939  1971.18  134.651  1768.35  136.730  413.106   14.240  391.019   15.283 22.08691 20.88859 
1 1 1    0   24    6 o  240.125   7.3822  662.763   40.589  643.630   56.544  683.103   58.299  236.295   10.464  243.446   10.471 -7.150864 14.80320 
1 1 1    0   24    7 o  199.580   6.7722  457.843   30.940  399.418   43.007  520.518   44.544  186.057   10.121  212.583   9.1619 -26.52632 13.65212 
1 1 1    0   24    8 o   64.414   5.8385   48.009   8.5279   47.603   11.828   48.449   12.307   63.832   8.2780   64.365   8.5518 -0.5337715 11.90204 
1 1 1    0   24    9 o  259.301   7.7984  773.290   46.304  831.915   65.163  713.500   65.808  268.583   10.604  248.552   11.581 20.03166 15.70272 
1 1 1    0   24   10 o  247.942   10.810  709.545   61.296  709.545   61.296   0.0000   0.0000  247.942   10.810  ?   ?  0.000000 10.81009 
1 1 1    0   24   11 o  296.603   12.101  1016.84   82.111  1016.84   82.111   0.0000   0.0000  296.603   12.101  ?   ?  0.000000 12.10147 
1 1 1    0   24   12 f  178.658   6.7123  367.178   27.442  370.458   39.384  364.083   38.259  179.117   9.6269  177.591   9.4314 1.525894 13.47691 
1 1 1    0   24   13 o  520.229   18.563  3161.64  221.026  3161.64  221.026   0.0000   0.0000  520.229   18.563  ?   ?  0.000000 18.56293 
1 1 1    0   24   14 o  354.486   13.607  1457.53  110.367   0.0000   0.0000  1457.53  110.367  ?   ?   354.486   13.607 0.000000 13.60653 
1 1 1    0   24   15 o  209.460   10.728  507.765   51.340  507.765   51.340   0.0000   0.0000  209.460   10.728  ?   ?  0.000000 10.72765 
1 1 1    0   24   17 o  152.454   10.446  269.724   36.286  269.724   36.286   0.0000   0.0000  152.454   10.446  ?   ?  0.000000 10.44558 
1 1 1    0   25    0 o  309.040   8.6452  1098.37   61.188  1212.56   85.688  979.575   87.401  324.306   11.544  291.186   13.127 33.11978 17.48104 
1 1 1    0   25    1 o  284.309   8.2065  929.456   53.431  1039.20   74.833  815.317   76.315  300.288   10.889  265.681   12.566 34.60779 16.62703 
1 1 1    0   25    2 o   36.032   7.5858   15.474   6.0675   16.733   9.7092   14.667   7.7719   37.675   10.727   35.126   9.4473 2.549732 14.29418 
1 1 1    0   25    3 o  450.432   11.433  2338.19  117.966  2687.92  165.787  1979.53  167.889  482.036   15.021  412.816   17.782 69.22009 23.27757 
1 1 1    0   25    4 o  175.254   9.3413  354.207   37.394   0.0000   0.0000  354.207   37.394  ?   ?   175.254   9.3413 0.000000 9.341284 
1 1 1    0   25    5 o  269.048   11.344  835.375   69.810   0.0000   0.0000  835.375   69.810  ?   ?   269.048   11.344 0.000000 11.34394 
1 1 1    0   25    6 o  382.192   10.040  1682.38   87.887  1876.69  123.394  1482.32  125.209  402.935   13.377  357.576   15.310 45.35965 20.33079 
1 1 1    0   25    7 o  261.112   7.7761  784.221   46.495  794.489   64.993  773.457   66.542  262.391   10.828  258.821   11.242 3.569977 15.60850 
1 1 1    0   25    8 o  328.038   8.9995  1238.90   67.613  1348.86   95.057  1126.29   96.192  341.686   12.155  311.896   13.485 29.79044 18.15474 
1 1 1    0   25    9 o  158.609   6.3470  289.369   23.031  295.307   32.350  283.265   32.797  159.969   8.8560  156.624   9.1744 3.345093 12.75137 
1 1 1    0   25   10 o  174.725   6.5593  351.171   26.227  388.129   37.044  314.030   37.136  183.447   8.8346  164.827   9.8733 18.61946 13.24887 
1 1 1    0   25   11 o  118.206   8.5919  161.622   23.124  161.622   23.124   0.0000   0.0000  118.206   8.5919  ?   ?  0.000000 8.591894 
1 1 1    0   25   12 f  440.962   16.144  2264.56  162.920  2264.56  162.920   0.0000   0.0000  440.962   16.144  ?   ?  0.000000 16.14391 
1 1 1    0   25   13 o  336.227   9.3079  1303.66   71.675  1314.90  102.585  1292.94  100.185  336.613   13.320  333.850   13.116 2.763763 18.69371 
1 1 1    0   25   14 o  208.653   7.2581  501.346   34.665  504.405   50.214  498.562   47.913  208.758   10.527  207.622   10.097 1.135315 14.58614 
1 1 1    0   25   15 o   54.631   8.5548   35.200   10.363   0.0000   0.0000   35.200   10.363  ?   ?    54.631   8.5548 0.000000 8.554812 
1 1 1    0   25   16 o  114.434   9.4517  152.116   24.574  152.116   24.574   0.0000   0.0000  114.434   9.4517  ?   ?  0.000000 9.451719 
1 1 1    0   25   17 o  135.007   10.279  211.865   31.573  211.865   31.573   0.0000   0.0000  135.007   10.279  ?   ?  0.000000 10.27873 
1 1 1    0   26    0 o  176.662   9.2064  359.972   37.156  359.972   37.156   0.0000   0.0000  176.662   9.2064  ?   ?  0.000000 9.206419 
1 1 1    0   26    1 o  226.865   7.2178  591.842   37.490  592.886   52.153  590.726   53.929  226.723   10.059  226.256   10.425 0.4664307 14.48723 
1 1 1    0   26    2 o  156.208   6.3202  280.629   22.586  308.878   31.665  251.375   32.224  163.686   8.4674  147.490   9.5825 16.19600 12.78752 
1 1 1    0   26    3 o  103.309   5.9654  122.933   14.068  141.275   20.042  105.120   19.751  110.580   7.9594   95.152   9.1679 15.42758 12.14094 
1 1 1    0   26    4 o  413.450   10.664  1970.83  100.988  2190.55  141.828  1744.86  143.828  434.924   14.244  387.512   16.226 47.41263 21.59150 
1 1 1    0   26    5 o  321.678   12.669  1196.87   93.244   0.0000   0.0000  1196.87   93.244  ?   ?   321.678   12.669 0.000000 12.66923 
1 1 1    0   26    6 o  190.482   9.6579  418.844   42.036   0.0000   0.0000  418.844   42.036  ?   ?   190.482   9.6579 0.000000 9.657901 
1 1 1    0   26    7 f  311.351   8.7107  1116.26   62.112  1239.57   87.172  989.102   88.522  327.535   11.628  292.171   13.251 35.36343 17.62962 
1 1 1    0   26    8 o   75.741   5.8070   66.257   10.006   64.921   14.060   67.628   14.243   74.661   8.3580   76.231   8.2831 -1.570366 11.76716 
1 1 1    0   26    9 o  115.455   5.9496  153.490   15.694  154.834   22.060  152.113   22.332  115.703   8.3736  114.654   8.5581 1.049454 11.97326 
1 1 1    0   26   10 o  267.751   7.9666  825.488   48.845  839.242   69.013  811.683   69.141  269.379   11.200  264.866   11.414 4.513214 15.99111 
1 1 1    0   26   11 o  313.701   12.566  1140.85   90.182  1140.85   90.182   0.0000   0.0000  313.701   12.566  ?   ?  0.000000 12.56558 
1 1 1    0   26   12 o  411.732   15.345  1976.08  144.581  1976.08  144.581   0.0000   0.0000  411.732   15.345  ?   ?  0.000000 15.34470 
1 1 1    0   26   13 o  223.550   7.4326  575.678   38.037  559.434   54.792  590.789   52.847  219.738   10.911  225.971   10.228 -6.232864 14.95553 
1 1 1    0   26   14 o  129.010   8.6990  192.712   25.577   0.0000   0.0000  192.712   25.577  ?   ?   129.010   8.6990 0.000000 8.698995 
1 1 1    0   26   15 o   28.312   6.8249   9.5912   4.3774   12.367   6.5476   7.3475   5.8863   32.211   8.6747   25.875   8.5442 6.336815 12.17593 
1 1 1    0   26   16 o  142.445   9.1379  235.138   29.682   0.0000   0.0000  235.138   29.682  ?   ?   142.445   9.1379 0.000000 9.137927 
1 1 1    0   26   17 o  223.370   11.398  579.832   58.173  579.832   58.173   0.0000   0.0000  223.370   11.398  ?   ?  0.000000 11.39824 
1 1 1    0   26   18 o  254.400   12.599  754.390   73.249  754.390   73.249   0.0000   0.0000  254.400   12.599  ?   ?  0.000000 12.59911 
1 1 1    0   27    0 o  251.455   7.6304  727.558   43.934  734.000   61.155  720.688   63.159  252.115   10.605  249.734   11.060 2.381866 15.32241 
1 1 1    0   27    1 o   86.748   8.5107   87.398   16.707   87.398   16.707   0.0000   0.0000   86.748   8.5107  ?   ?  0.000000 8.510682 
1 1 1    0   27    2 o  155.967   8.8586  280.849   31.543  280.849   31.543   0.0000   0.0000  155.967   8.8586  ?   ?  0.000000 8.858600 
1 1 1    0   27    3 o  187.559   6.7030  404.686   28.775  420.342   40.071  388.019   41.346  190.859   9.1853  183.258   9.8781 7.600571 13.48881 
1 1 1    0   27    4 o  165.111   6.4222  313.640   24.262  342.852   33.826  282.685   34.820  172.398   8.5858  156.344   9.7638 16.05428 13.00188 
1 1 1    0   27    5 o   53.436   6.3525   33.262   7.6297   31.232   10.812   35.276   10.768   51.257   9.5529   54.663   8.8987 -3.406174 13.05544 
1 1 1    0   27    6 o  104.417   8.4792  126.296   20.122   0.0000   0.0000  126.296   20.122  ?   ?   104.417   8.4792 0.000000 8.479194 
1 1 1    0   27    7 o  160.496   9.1654  297.657   33.582   0.0000   0.0000  297.657   33.582  ?   ?   160.496   9.1654 0.000000 9.165352 
1 1 1    0   27    8 o  124.840   8.4941  180.251   24.164  180.251   24.164   0.0000   0.0000  124.840   8.4941  ?   ?  0.000000 8.494113 
1 1 1    0   27    9 o  123.483   6.0272  175.604   17.010  186.571   23.945  164.431   24.168  127.033   8.2673  119.136   8.9139 7.897057 12.15750 
1 1 1    0   27   10 o  130.257   8.6169  196.311   25.586  196.311   25.586   0.0000   0.0000  130.257   8.6169  ?   ?  0.000000 8.616882 
1 1 1    0   27   11 o  178.626   6.6740  367.410   27.281  389.029   38.775  346.216   38.391  183.434   9.2507  172.939   9.7228 10.49454 13.42043 
1 1 1    0   27   12 o   74.266   8.5589   64.399   14.305   64.399   14.305   0.0000   0.0000   74.266   8.5589  ?   ?  0.000000 8.558904 
1 1 1    0   27   14 o   72.142   6.0521   60.254   9.9168   46.093   14.531   72.601   13.568   62.289   10.552   79.038   7.5810 -16.74988 12.99321 
1 1 1    0   27   15 o  185.868   10.292  400.849   43.684  400.849   43.684   0.0000   0.0000  185.868   10.292  ?   ?  0.000000 10.29239 
1 1 1    0   27   16 o  278.269   11.922  900.626   75.876   0.0000   0.0000  900.626   75.876  ?   ?   278.269   11.922 0.000000 11.92194 
1 1 1    0   27   17 o  221.339   11.264  569.843   56.966  569.843   56.966   0.0000   0.0000  221.339   11.264  ?   ?  0.000000 11.26398 
1 1 1    0   28    0 o   88.946   6.1020   91.308   12.367   90.165   17.196   92.532   17.798   88.082   8.6268   89.214   8.8175 -1.132698 12.33577 
1 1 1    0   28    1 o  171.361   6.5614  337.939   25.728  354.481   35.711  320.086   37.098  175.218   8.9198  166.353   9.7709 8.865311 13.23002 
1 1 1    0   28    2 o  267.963   11.082  830.504   67.930  830.504   67.930   0.0000   0.0000  267.963   11.082  ?   ?  0.000000 11.08219 
1 1 1    0   28    3 o  316.004   12.298  1156.86   88.919  1156.86   88.919   0.0000   0.0000  316.004   12.298  ?   ?  0.000000 12.29799 
1 1 1    0   28    4 o   83.744   6.2092   81.018   11.835   75.140   15.831   88.468   17.822   80.307   8.7398   87.169   9.0499 -6.862488 12.58110 
1 1 1    0   28    5 o   48.609   6.5953   27.653   7.1600   23.498   10.246   31.618   10.010   44.249   10.295   51.690   8.7597 -7.440681 13.51742 
1 1 1    0   28    6 o  219.928   7.1605  556.909   36.053  587.189   50.384  525.135   51.612  225.404   9.7739  212.980   10.604 12.42474 14.42145 
1 1 1    0   28    7 o  399.148   14.842  1856.77  135.574   0.0000   0.0000  1856.77  135.574  ?   ?   399.148   14.842 0.000000 14.84230 
1 1 1    0   28    8 o   67.743   8.7037   53.744   13.205   0.0000   0.0000   53.744   13.205  ?   ?    67.743   8.7037 0.000000 8.703724 
1 1 1    0   28    9 o  201.974   9.8254  472.099   45.357  472.099   45.357   0.0000   0.0000  201.974   9.8254  ?   ?  0.000000 9.825416 
1 1 1    0   28   10 f  109.482   5.9129  138.170   14.785  145.603   20.883  130.698   20.937  112.117   8.1811  106.118   8.6821 5.998840 11.92939 
1 1 1    0   28   11 o  292.953   8.4647  990.337   56.788  1009.70   80.583  971.232   80.039  294.832   11.947  289.102   12.104 5.730713 17.00698 
1 1 1    0   28   12 o  230.037   10.529  613.554   55.377   0.0000   0.0000  613.554   55.377  ?   ?   230.037   10.529 0.000000 10.52898 
1 1 1    0   28   13 o  117.637   8.9975  160.678   24.080  160.678   24.080   0.0000   0.0000  117.637   8.9975  ?   ?  0.000000 8.997493 
1 1 1    0   28   14 o  121.866   6.2587  171.288   17.426  173.309   25.455  169.505   23.907  122.157   9.1563  120.882   8.6851 1.275665 12.62014 
1 1 1    0   28   15 o  202.086   10.600  474.423   48.936  474.423   48.936   0.0000   0.0000  202.086   10.600  ?   ?  0.000000 10.60013 
1 1 1    0   28   16 o  191.046   7.2274  421.174   31.596  418.328   45.692  423.782   43.739  189.684   10.549  191.051   10.022 -1.367386 14.55074 
1 1 1    0   28   18 f  194.104   8.0225  435.844   35.621  435.844   35.621   0.0000   0.0000  194.104   8.0225  ?   ?  0.000000 8.022459 
1 1 1    0   29    0 o  153.747   6.4246  272.206   22.594  315.202   31.529  226.815   32.395  165.214   8.3516  139.798   10.178 25.41663 13.16582 
1 1 1    0   29    1 o  216.678   7.1642  540.693   35.537  565.708   49.362  513.776   51.203  221.198   9.7585  210.606   10.640 10.59210 14.43729 
1 1 1    0   29    2 o   75.015   6.7561   65.233   11.494   72.616   15.643   56.571   16.944   78.893   8.7991   69.107   11.069 9.785995 14.14027 
1 1 1    0   29    3 o  222.795   10.080  574.352   51.348  574.352   51.348   0.0000   0.0000  222.795   10.080  ?   ?  0.000000 10.07958 
1 1 1    0   29    4 o  164.580   8.9328  313.230   33.576  313.230   33.576   0.0000   0.0000  164.580   8.9328  ?   ?  0.000000 8.932818 
1 1 1    0   29    5 o  178.360   6.6114  366.357   26.986  353.857   37.277  380.121   39.117  174.877   9.3322  181.247   9.4470 -6.370651 13.27914 
1 1 1    0   29    6 o  242.014   7.5245  674.995   41.696  717.874   58.328  630.184   59.627  249.026   10.239  233.066   11.193 15.95930 15.16956 
1 1 1    0   29    7 f  148.782   6.2691  254.989   21.334  253.132   29.806  256.939   30.550  147.878   8.8326  148.964   8.9878 -1.085876 12.60140 
1 1 1    0   29    9 o  228.342   10.479  604.556   54.708   0.0000   0.0000  604.556   54.708  ?   ?   228.342   10.479 0.000000 10.47911 
1 1 1    0   29   10 o  220.906   7.2963  562.616   36.899  643.583   52.463  483.354   51.908  235.765   9.7277  203.928   11.146 31.83710 14.79378 
1 1 1    0   29   11 o   9.6964   4.5994  -3.3982   2.7489   0.0000   0.0000  -3.3982   2.7489  ?   ?    9.6964   4.5994 0.000000 4.599374 
1 1 1    0   29   12 o  126.395   6.1875  184.219   17.874  185.186   25.692  183.312   24.883  126.322   8.9296  125.719   8.6871 0.6022644 12.45806 
1 1 1    0   29   13 o   97.388   6.0619  109.521   13.466  116.350   19.530  103.332   18.593  100.028   8.6005   94.206   8.7079 5.822456 12.23914 
1 1 1    0   29   14 o   38.989   9.5973   18.284   8.5195   18.284   8.5195   0.0000   0.0000   38.989   9.5973  ?   ?  0.000000 9.597342 
1 1 1    0   29   15 o  151.092   6.6944  263.460   23.130  249.642   33.516  276.025   31.961  146.440   10.045  154.228   9.0799 -7.787323 13.54024 
1 1 1    0   29   16 o   67.633   9.4236   53.961   14.215   53.961   14.215   0.0000   0.0000   67.633   9.4236  ?   ?  0.000000 9.423577 
1 1 1    0   29   17 o  198.367   10.982  459.079   49.743  459.079   49.743   0.0000   0.0000  198.367   10.982  ?   ?  0.000000 10.98151 
1 1 1    0   29   18 o  158.781   11.271  295.267   40.759  295.267   40.759   0.0000   0.0000  158.781   11.271  ?   ?  0.000000 11.27101 
1 1 1    0   29   19 f  113.199   11.374  151.138   29.115  151.138   29.115   0.0000   0.0000  113.199   11.374  ?   ?  0.000000 11.37364 
1 1 1    0   30    0 o  237.497   7.4854  650.188   40.703  667.320   56.581  631.813   58.598  240.007   10.308  233.355   10.985 6.652649 15.06366 
1 1 1    0   30    1 o  114.251   6.2417  150.553   16.286  146.408   22.037  155.543   24.175  112.343   8.6225  115.724   9.1880 -3.380928 12.60024 
1 1 1    0   30    2 o  327.991   8.9950  1242.49   67.570  1237.27   94.378  1247.97   96.783  326.100   12.649  327.403   12.920 -1.303375 18.08101 
1 1 1    0   30    3 o   48.051   7.9983   27.314   8.5008   24.608   11.072   31.199   13.268   45.212   10.826   50.881   11.629 -5.669212 15.88837 
1 1 1    0   30    4 o  158.563   8.8185  291.023   31.929  291.023   31.929   0.0000   0.0000  158.563   8.8185  ?   ?  0.000000 8.818507 
1 1 1    0   30    5 o  135.386   8.5952  212.307   26.539  212.307   26.539   0.0000   0.0000  135.386   8.5952  ?   ?  0.000000 8.595225 
1 1 1    0   30    6 o   97.392   6.1373  109.520   13.633  107.631   18.532  111.749   20.126   96.222   8.4883   97.965   9.0642 -1.743477 12.41814 
1 1 1    0   30    7 o  249.895   10.814  724.834   61.801  724.834   61.801   0.0000   0.0000  249.895   10.814  ?   ?  0.000000 10.81365 
1 1 1    0   30    8 o  170.912   6.5527  336.673   25.626  376.357   36.049  296.133   36.436  180.342   8.7457  159.673   10.004 20.66866 13.28811 
1 1 1    0   30    9 o   80.806   8.3457   76.134   15.238   0.0000   0.0000   76.134   15.238  ?   ?    80.806   8.3457 0.000000 8.345685 
1 1 1    0   30   10 o   39.826   9.2209   19.062   8.2525   0.0000   0.0000   19.062   8.2525  ?   ?    39.826   9.2209 0.000000 9.220944 
1 1 1    0   30   11 o   48.344   7.2036   27.511   7.7401   48.227   12.154   13.377   10.039   64.086   8.4807   34.452   11.145 29.63411 14.00467 
1 1 1    0   30   12 o  106.035   6.0506  129.792   14.647  132.495   21.051  127.255   20.392  106.743   8.6773  104.614   8.5784 2.128960 12.20178 
1 1 1    0   30   13 o  280.509   8.4703  909.950   54.406  759.276   77.672  1055.08   76.231  254.518   13.359  301.148   11.061 -46.62979 17.34374 
1 1 1    0   30   14 o  181.067   6.9535  378.491   28.809  383.812   41.683  373.624   39.863  181.637   10.050  179.284   9.7357 2.352783 13.99205 
1 1 1    0   30   15 o  150.605   9.7804  264.157   33.585  264.157   33.585   0.0000   0.0000  150.605   9.7804  ?   ?  0.000000 9.780433 
1 1 1    0   30   16 o  201.038   7.4376  467.263   34.219  492.127   49.900  445.192   47.013  205.418   10.633  195.382   10.535 10.03613 14.96823 
1 1 1    0   30   17 o   48.725   12.551   28.878   14.104   28.878   14.104   0.0000   0.0000   48.725   12.551  ?   ?  0.000000 12.55056 
1 1 1    0   30   18 o   99.023   11.366  116.129   25.335  116.129   25.335   0.0000   0.0000   99.023   11.366  ?   ?  0.000000 11.36628 
1 1 1    0   30   19 o  102.607   11.611  125.083   26.833  125.083   26.833   0.0000   0.0000  102.607   11.611  ?   ?  0.000000 11.61138 
1 1 1    0   31    0 o  106.683   6.3055  131.412   15.352  123.509   20.683  141.109   22.911  103.043   8.8410  110.135   9.1572 -7.091446 12.72865 
1 1 1    0   31    1 o  133.270   8.8050  205.991   26.750  205.991   26.750   0.0000   0.0000  133.270   8.8050  ?   ?  0.000000 8.805027 
1 1 1    0   31    2 o   47.691   8.7096   27.069   9.1713   35.799   12.407   16.552   13.618   54.740   10.264   38.811   13.001 15.92982 16.56423 
1 1 1    0   31    3 o  166.802   6.5415  320.739   24.965  312.317   34.302  330.224   36.404  164.145   9.1521  168.738   9.4487 -4.592834 13.15437 
1 1 1    0   31    4 o  184.858   6.7466  393.983   28.543  378.439   39.349  411.242   41.465  180.644   9.5357  188.308   9.6374 -7.663773 13.55763 
1 1 1    0   31    5 o   74.950   8.7461   65.745   14.745   65.745   14.745   0.0000   0.0000   74.950   8.7461  ?   ?  0.000000 8.746115 
1 1 1    0   31    6 o   58.714   9.2821   40.810   12.079   40.810   12.079   0.0000   0.0000   58.714   9.2821  ?   ?  0.000000 9.282106 
1 1 1    0   31    7 f   43.516   7.8166   22.497   7.5111   23.885   9.7026   20.422   11.865   44.579   9.7650   41.422   11.880 3.157166 15.37787 
1 1 1    0   31    8 o  221.152   7.2788  564.316   36.852  653.767   52.010  474.129   52.223  237.496   9.5724  201.720   11.339 35.77634 14.83918 
1 1 1    0   31    9 o  105.243   8.5132  128.769   20.364   0.0000   0.0000  128.769   20.364  ?   ?   105.243   8.5132 0.000000 8.513165 
1 1 1    0   31   10 o   59.192   8.7327   41.349   11.494   0.0000   0.0000   41.349   11.494  ?   ?    59.192   8.7327 0.000000 8.732711 
1 1 1    0   31   11 o   75.422   8.4494   66.547   14.358   0.0000   0.0000   66.547   14.358  ?   ?    75.422   8.4494 0.000000 8.449377 
1 1 1    0   31   12 o  266.470   8.1275  821.232   49.590  864.900   70.690  778.920   69.585  272.323   11.348  258.234   11.785 14.08902 16.36096 
1 1 1    0   31   13 o   41.341   7.8730   20.391   7.1890   14.519   9.4018   28.657   11.155   35.228   10.701   48.777   10.300 -13.54840 14.85221 
1 1 1    0   31   14 o   67.009   6.4426   52.224   9.7750   51.353   13.771   53.108   13.877   65.911   9.3783   67.071   9.2734 -1.159325 13.18898 
1 1 1    0   31   15 o  325.809   13.607  1251.59  101.404  1251.59  101.404   0.0000   0.0000  325.809   13.607  ?   ?  0.000000 13.60665 
1 1 1    0   31   16 o  135.189   6.8008  211.560   21.009  203.626   30.979  218.317   28.587  131.776   10.338  136.795   9.1687 -5.019318 13.81790 
1 1 1    0   31   17 o   89.541   10.785   95.049   21.692   95.049   21.692   0.0000   0.0000   89.541   10.785  ?   ?  0.000000 10.78463 
1 1 1    0   31   18 o   70.391   8.1479   58.280   12.906   58.280   12.906   0.0000   0.0000   70.391   8.1479  ?   ?  0.000000 8.147945 
1 1 1    0   31   19 o   34.407   12.173   12.426   11.995   12.426   11.995   0.0000   0.0000   34.407   12.173  ?   ?  0.000000 12.17345 
1 1 1    0   32    0 o  222.178   10.530  573.976   53.479   0.0000   0.0000  573.976   53.479  ?   ?   222.178   10.530 0.000000 10.52988 
1 1 1    0   32    1 o  127.222   9.2240  188.211   26.719   0.0000   0.0000  188.211   26.719  ?   ?   127.222   9.2240 0.000000 9.223988 
1 1 1    0   32    2 o  275.997   8.1476  880.259   51.494  934.723   71.754  822.423   73.942  283.456   11.064  265.437   12.184 18.01837 16.45762 
1 1 1    0   32    3 o  249.948   7.6720  721.404   43.908  690.466   60.898  754.904   63.367  243.598   10.933  254.752   10.875 -11.15399 15.42084 
1 1 1    0   32    4 o   73.998   6.6493   63.573   11.160   67.136   14.779   58.845   17.022   75.736   8.6679   70.396   10.900 5.339745 13.92618 
1 1 1    0   32    5 f  132.414   8.7010  203.523   26.266  203.523   26.266   0.0000   0.0000  132.414   8.7010  ?   ?  0.000000 8.700978 
1 1 1    0   32    6 o   68.224   8.9912   54.745   13.720   54.745   13.720   0.0000   0.0000   68.224   8.9912  ?   ?  0.000000 8.991176 
1 1 1    0   32    7 o  162.955   9.1232  308.266   33.945  308.266   33.945   0.0000   0.0000  162.955   9.1232  ?   ?  0.000000 9.123232 
1 1 1    0   32    8 o  178.140   9.7125  368.917   39.514   0.0000   0.0000  368.917   39.514  ?   ?   178.140   9.7125 0.000000 9.712538 
1 1 1    0   32    9 o  185.444   6.8434  397.013   29.043  455.782   41.317  339.614   40.833  198.180   9.1188  170.655   10.488 27.52519 13.89792 
1 1 1    0   32   10 f  107.359   6.2724  133.235   15.370  160.392   22.644  110.032   20.930  117.449   8.4670   96.953   9.5404 20.49591 12.75576 
1 1 1    0   32   11 f  241.111   10.943  678.420   60.329   0.0000   0.0000  678.420   60.329  ?   ?   241.111   10.943 0.000000 10.94319 
1 1 1    0   32   12 o   78.386   6.4741   71.315   11.530   76.128   16.304   66.499   16.308   80.562   8.9806   75.079   9.7017 5.483032 13.22019 
1 1 1    0   32   13 o   87.776   6.4480   89.332   12.884   64.344   17.938  115.959   18.517   73.500   10.983   99.759   8.1685 -26.25932 13.68722 
1 1 1    0   32   14 o   87.165   6.6615   88.220   13.210   82.249   20.291   92.613   17.404   83.239   10.895   88.942   8.6446 -5.702492 13.90774 
1 1 1    0   32   15 o  126.109   6.6976  184.251   19.293  211.220   28.895  162.555   25.917  134.370   9.4405  117.729   9.6885 16.64055 13.52738 
1 1 1    0   32   16 o  122.184   10.160  175.736   28.200  175.736   28.200   0.0000   0.0000  122.184   10.160  ?   ?  0.000000 10.15985 
1 1 1    0   32   17 o  152.307   10.599  273.747   36.775  273.747   36.775   0.0000   0.0000  152.307   10.599  ?   ?  0.000000 10.59872 
1 1 1    0   32   18 o   97.822   7.7092  111.981   17.148  111.981   17.148   0.0000   0.0000   97.822   7.7092  ?   ?  0.000000 7.709246 
1 1 1    0   32   19 o   61.707   13.171   47.353   18.064   47.353   18.064   0.0000   0.0000   61.707   13.171  ?   ?  0.000000 13.17066 
1 1 1    0   33    0 o  250.458   11.173  731.486   63.989   0.0000   0.0000  731.486   63.989  ?   ?   250.458   11.173 0.000000 11.17279 
1 1 1    0   33    1 o  118.631   9.2722  163.988   25.016   0.0000   0.0000  163.988   25.016  ?   ?   118.631   9.2722 0.000000 9.272187 
1 1 1    0   33    2 o   24.389   8.9190   5.5584   6.5004   3.5392   8.1514   9.0856   10.774   24.366   9.7097   31.199   11.470 -6.833286 15.02815 
1 1 1    0   33    3 f   70.366   6.8260   57.611   10.873   70.705   14.335   39.871   16.685   77.801   8.1584   57.276   13.005 20.52499 15.35230 
1 1 1    0   33    4 o  155.723   8.9859  281.703   31.942  281.703   31.942   0.0000   0.0000  155.723   8.9859  ?   ?  0.000000 8.985939 
1 1 1    0   33    5 o  110.650   6.3013  141.507   15.918  134.924   21.614  149.309   23.530  107.601   8.8403  113.165   9.1479 -5.563591 12.72147 
1 1 1    0   33    6 o  202.054   7.0350  471.578   32.536  495.954   45.269  445.530   46.795  206.545   9.5868  195.469   10.481 11.07533 14.20433 
1 1 1    0   33    8 o  107.925   8.6790  135.760   21.292  135.760   21.292   0.0000   0.0000  107.925   8.6790  ?   ?  0.000000 8.679004 
1 1 1    0   33    9 o   68.327   7.2341   54.502   11.159   46.835   15.721   62.289   15.843   62.418   11.407   72.599   9.7668 -10.18169 15.01718 
1 1 1    0   33   10 o  142.391   6.5053  234.341   21.179  239.442   30.216  229.415   29.693  143.336   9.2450  140.281   9.2857 3.055878 13.10317 
1 1 1    0   33   11 o  141.425   6.5466  231.311   21.167  217.048   30.033  245.389   29.838  136.264   9.6772  145.108   9.0141 -8.844162 13.22512 
1 1 1    0   33   12 o   63.383   10.414   48.059   14.607   0.0000   0.0000   48.059   14.607  ?   ?    63.383   10.414 0.000000 10.41448 
1 1 1    0   33   13 o  164.661   6.9313  314.075   26.105  362.001   38.190  272.040   35.766  176.009   9.5002  152.242   10.309 23.76669 14.01867 
1 1 1    0   33   14 o  154.977   6.8216  278.418   24.176  343.033   35.751  223.970   32.818  171.321   9.1359  137.895   10.460 33.42581 13.88768 
1 1 1    0   33   15 o  198.969   7.3958  459.957   33.675  498.736   49.308  426.058   46.102  205.820   10.485  190.129   10.619 15.69073 14.92328 
1 1 1    0   33   16 o  160.105   10.419  302.972   38.035  302.972   38.035   0.0000   0.0000  160.105   10.419  ?   ?  0.000000 10.41945 
1 1 1    0   33   17 o  144.974   10.687  249.880   35.268  249.880   35.268   0.0000   0.0000  144.974   10.687  ?   ?  0.000000 10.68693 
1 1 1    0   33   18 o  112.630   7.7264  148.769   19.829  148.769   19.829   0.0000   0.0000  112.630   7.7264  ?   ?  0.000000 7.726401 
1 1 1    0   33   19 o   22.293   9.7599  -1.6767   9.5044  -1.6767   9.5044   0.0000   0.0000   22.293   9.7599  ?   ?  0.000000 9.759898 
1 1 1    0   34    0 o   29.101   10.170   8.7879   8.3537   17.803   11.890   0.0001   11.739   39.019   12.068   26.074   11.127 12.94551 16.41458 
1 1 1    0   34    1 o   61.675   7.0005   44.458   9.7228   51.499   12.796   34.840   14.956   66.132   8.6472   53.504   12.431 12.62833 15.14290 
1 1 1    0   34    2 o   99.051   9.4496  114.901   21.197   0.0000   0.0000  114.901   21.197  ?   ?    99.051   9.4496 0.000000 9.449613 
1 1 1    0   34    4 o   19.471   8.1276   0.8639   6.0433   1.4362   7.1796  -0.5272   11.193   21.513   8.9091   25.170   10.805 -3.656719 14.00463 
1 1 1    0   34    5 o  127.238   6.3550  187.152   18.478  206.251   25.304  165.330   27.047  133.197   8.3286  118.803   10.024 14.39391 13.03290 
1 1 1    0   34    6 o  122.368   6.3107  173.128   17.643  171.456   24.152  175.040   25.835  121.295   8.7446  122.439   9.2733 -1.143242 12.74604 
1 1 1    0   34    7 o   81.344   6.5648   76.842   12.138   67.231   16.553   88.021   17.852   75.417   9.8064   86.607   9.1285 -11.19061 13.39755 
1 1 1    0   34    8 o  132.055   8.9061  203.374   26.804  203.374   26.804   0.0000   0.0000  132.055   8.9061  ?   ?  0.000000 8.906134 
1 1 1    0   34    9 o   19.122   8.6979  -5.0508   8.3491  -5.0508   8.3491   0.0000   0.0000   19.122   8.6979  ?   ?  0.000000 8.697894 
1 1 1    0   34   10 o   40.882   9.1086   20.196   8.3179   15.607   12.345   24.011   11.257   37.235   12.376   44.413   11.091 -7.178097 16.61845 
1 1 1    0   34   11 o   90.526   6.4138   95.157   13.224  110.723   18.587   79.200   18.819   97.259   8.4192   81.678   10.278 15.58091 13.28577 
1 1 1    0   34   12 o  127.536   6.7881  188.793   19.775  228.903   29.619  156.537   26.561  139.736   9.2992  115.178   10.164 24.55821 13.77598 
1 1 1    0   34   13 o   12.568   6.1478 -11.2967   5.9067   0.0000   0.0000 -11.2967   5.9067  ?   ?    12.568   6.1478 0.000000 6.147808 
1 1 1    0   34   14 o   67.210   7.3151   53.083   11.089   55.688   18.219   51.550   13.976   67.483   12.227   65.655   9.5672 1.827843 15.52494 
1 1 1    0   34   15 o   26.364   8.4517   7.9636   5.7821  -9.5743   11.166   14.390   6.7590   20.793   9.6725   34.406   8.5950 -13.61241 12.93954 
1 1 1    0   34   16 o   76.323   7.1002   68.387   12.280   82.357   18.633   57.658   16.329   82.924   10.004   68.977   10.670 13.94762 14.62636 
1 1 1    0   34   17 o   40.242   12.933   19.407   13.533   19.407   13.533   0.0000   0.0000   40.242   12.933  ?   ?  0.000000 12.93256 
1 1 1    0   34   18 o   48.039   9.8299   28.332   10.460   28.332   10.460   0.0000   0.0000   48.039   9.8299  ?   ?  0.000000 9.829911 
1 1 1    0   34   19 o   35.659   10.325   15.584   8.9228   15.584   8.9228   0.0000   0.0000   35.659   10.325  ?   ?  0.000000 10.32480 
1 1 1    0   34   20 o   80.332   13.211   81.397   23.483   81.397   23.483   0.0000   0.0000   80.332   13.211  ?   ?  0.000000 13.21051 
1 1 1    0   35    0 f  176.794   6.8197  361.570   27.588  375.495   38.036  346.112   40.074  179.481   9.2757  171.992   10.210 7.489197 13.79413 
1 1 1    0   35    1 o   68.430   7.2747   54.739   11.237   58.770   14.784   49.226   17.292   70.499   9.3805   63.730   12.282 6.769451 15.45413 
1 1 1    0   35    2 o   27.743   10.553   6.4005   9.2795   6.4005   9.2795   0.0000   0.0000   27.743   10.553  ?   ?  0.000000 10.55302 
1 1 1    0   35    3 o   89.081   10.016   93.605   20.101   0.0000   0.0000   93.605   20.101  ?   ?    89.081   10.016 0.000000 10.01627 
1 1 1    0   35    4 o   24.131   10.555  -2.1897   11.093   0.0000   0.0000  -2.1897   11.093  ?   ?    24.131   10.555 0.000000 10.55486 
1 1 1    0   35    5 o   91.505   8.7963   98.173   18.225   98.173   18.225   0.0000   0.0000   91.505   8.7963  ?   ?  0.000000 8.796293 
1 1 1    0   35    6 o  117.874   6.3325  160.912   17.049  146.441   23.310  177.555   24.999  111.791   9.1766  123.237   8.9090 -11.44592 12.78981 
1 1 1    0   35    7 o  184.673   6.8714  395.035   29.040  376.221   40.511  414.921   41.649  179.209   9.8994  188.313   9.6801 -9.104187 13.84563 
1 1 1    0   35    8 o  224.488   7.4632  584.849   38.354  541.409   53.737  629.956   54.759  214.448   10.967  231.696   10.336 -17.24843 15.06994 
1 1 1    0   35    9 o  199.423   10.198  467.310   46.467  467.310   46.467   0.0000   0.0000  199.423   10.198  ?   ?  0.000000 10.19792 
1 1 1    0   35   10 o   40.735   11.787   20.089   11.632   20.089   11.632   0.0000   0.0000   40.735   11.787  ?   ?  0.000000 11.78681 
1 1 1    0   35   11 o   67.301   7.6108   53.316   11.536   65.445   17.882   44.667   15.099   73.742   10.906   60.566   11.290 13.17678 15.69755 
1 1 1    0   35   12 o  141.607   6.8778  233.361   22.260  272.212   32.905  200.577   30.226  151.959   9.4932  130.062   10.220 21.89694 13.94854 
1 1 1    0   35   13 o  111.218   9.0998  146.213   22.998   0.0000   0.0000  146.213   22.998  ?   ?   111.218   9.0998 0.000000 9.099778 
1 1 1    0   35   14 o   25.631   9.6378   5.8895   7.6880   0.0000   0.0000   5.8895   7.6880  ?   ?    25.631   9.6378 0.000000 9.637847 
1 1 1    0   35   15 o   62.512   7.3788   46.242   10.371   55.222   16.098   39.872   13.559   67.302   10.799   56.988   10.774 10.31441 15.25426 
1 1 1    0   35   16 o  100.823   6.8649  119.154   15.772  127.333   23.613  112.565   21.193  102.938   10.138   96.937   9.6656 6.000290 14.00720 
1 1 1    0   35   17 o   30.949   12.199   7.5062   12.737   7.5062   12.737   0.0000   0.0000   30.949   12.199  ?   ?  0.000000 12.19928 
1 1 1    0   35   18 f   38.907   10.724   18.848   9.8711   18.848   9.8711   0.0000   0.0000   38.907   10.724  ?   ?  0.000000 10.72358 
1 1 1    0   35   19 o   58.519   9.0188   41.647   11.711   41.647   11.711   0.0000   0.0000   58.519   9.0188  ?   ?  0.000000 9.018768 
1 1 1    0   35   20 o   45.467   14.307   26.602   16.635   26.602   16.635   0.0000   0.0000   45.467   14.307  ?   ?  0.000000 14.30742 
1 1 1    0   36    0 o  109.470   8.5852  140.247   21.373  140.247   21.373   0.0000   0.0000  109.470   8.5852  ?   ?  0.000000 8.585250 
1 1 1    0   36    1 o  118.606   8.7960  164.674   23.746  164.674   23.746   0.0000   0.0000  118.606   8.7960  ?   ?  0.000000 8.795980 
1 1 1    0   36    2 o  105.489   9.4128  130.879   22.524   0.0000   0.0000  130.879   22.524  ?   ?   105.489   9.4128 0.000000 9.412847 
1 1 1    0   36    3 o   27.052   11.297   2.0331   11.685   0.0000   0.0000   2.0331   11.685  ?   ?    27.052   11.297 0.000000 11.29739 
1 1 1    0   36    4 o   82.227   10.170   80.361   18.763   0.0000   0.0000   80.361   18.763  ?   ?    82.227   10.170 0.000000 10.17042 
1 1 1    0   36    5 o   47.729   12.402   28.008   13.692   0.0000   0.0000   28.008   13.692  ?   ?    47.729   12.402 0.000000 12.40231 
1 1 1    0   36    6 o   16.497   7.3361  -2.0351   5.5725   2.0526   6.8155 -10.2782   9.6785   21.447   8.7591   18.657   8.7831 2.790667 12.40421 
1 1 1    0   36    7 o  146.200   6.5842  248.123   22.011  236.178   30.259  261.547   32.077  141.718   9.3663  149.139   9.4304 -7.420792 13.29135 
1 1 1    0   36    8 o  112.838   6.5589  148.077   16.893  135.981   23.315  161.445   24.511  107.231   9.5853  117.040   9.2094 -9.809189 13.29258 
1 1 1    0   36    9 o  121.276   6.8680  171.342   19.016  171.470   27.317  171.221   26.488  120.252   9.9998  120.287   9.6876 -0.3452301E-01 13.92285 
1 1 1    0   36   10 o  100.344   10.748  120.649   24.340  120.649   24.340   0.0000   0.0000  100.344   10.748  ?   ?  0.000000 10.74834 
1 1 1    0   36   11 o  163.632   10.416  318.914   38.869  318.914   38.869   0.0000   0.0000  163.632   10.416  ?   ?  0.000000 10.41596 
1 1 1    0   36   12 o  149.450   6.9300  260.835   23.678  310.846   35.120  219.160   32.060  161.892   9.5049  135.383   10.410 26.50845 14.09639 
1 1 1    0   36   13 o  107.150   6.7001  134.291   16.375  149.013   24.953  123.154   21.702  111.635   9.8514  101.597   9.4256 10.03814 13.63428 
1 1 1    0   36   14 o   30.387   10.222   10.481   8.4176   0.0000   0.0000   10.481   8.4176  ?   ?    30.387   10.222 0.000000 10.22201 
1 1 1    0   36   15 o   72.072   7.0522   61.364   11.503   63.092   17.213   59.970   15.462   71.720   10.804   70.265   9.8710 1.454491 14.63459 
1 1 1    0   36   16 o   34.368   9.2490   14.562   7.4464   12.241   11.700   16.141   9.6540   33.525   12.006   36.218   10.808 -2.693615 16.15444 
1 1 1    0   36   17 f  142.918   10.821  249.019   35.189  249.019   35.189   0.0000   0.0000  142.918   10.821  ?   ?  0.000000 10.82086 
1 1 1    0   36   18 o   74.594   11.764   69.807   19.452   69.807   19.452   0.0000   0.0000   74.594   11.764  ?   ?  0.000000 11.76445 
1 1 1    0   36   19 o   84.755   8.2835   86.379   15.889   86.379   15.889   0.0000   0.0000   84.755   8.2835  ?   ?  0.000000 8.283450 
1 1 1    0   36   20 o   39.808   10.867   20.187   10.193   20.187   10.193   0.0000   0.0000   39.808   10.867  ?   ?  0.000000 10.86722 
1 1 1    0   36   21 f   65.840   13.099   56.916   19.076   56.916   19.076   0.0000   0.0000   65.840   13.099  ?   ?  0.000000 13.09935 
1 1 1    0   37    0 o  165.136   9.2005  320.336   34.692  320.336   34.692   0.0000   0.0000  165.136   9.2005  ?   ?  0.000000 9.200522 
1 1 1    0   37    1 o   87.772   9.0243   91.067   17.899   91.067   17.899   0.0000   0.0000   87.772   9.0243  ?   ?  0.000000 9.024258 
1 1 1    0   37    2 o  116.583   9.6143  160.621   25.467   0.0000   0.0000  160.621   25.467  ?   ?   116.583   9.6143 0.000000 9.614325 
1 1 1    0   37    3 f   75.737   6.8633   67.117   11.787   54.291   15.708   83.650   17.833   67.070   10.565   83.925   9.4321 -16.85531 14.16290 
1 1 1    0   37    4 f   73.782   6.7967   63.724   11.367   57.581   15.178   71.570   17.153   69.308   9.8280   77.382   9.8957 -8.073410 13.94683 
1 1 1    0   37    5 f  124.655   9.4497  183.734   26.803   0.0000   0.0000  183.734   26.803  ?   ?   124.655   9.4497 0.000000 9.449679 
1 1 1    0   37    6 o  215.935   10.750  554.646   53.050   0.0000   0.0000  554.646   53.050  ?   ?   215.935   10.750 0.000000 10.75048 
1 1 1    0   37    7 o   13.692   6.4778  -6.2356   5.3857  -6.7270   6.1770  -4.6779   10.998   14.844   6.9969   22.607   10.161 -7.763073 12.33697 
1 1 1    0   37    8 o  133.896   6.8310  209.303   20.898  217.023   30.144  202.157   28.999  135.070   9.8019  130.352   9.7755 4.717697 13.84327 
1 1 1    0   37    9 o   31.288   10.803   10.798   9.4125   7.7605   14.020   13.290   12.700   32.217   12.768   35.113   12.516 -2.896446 17.87914 
1 1 1    0   37   10 f   21.486   9.1662   0.2500   7.9635  -5.9114   14.280   3.0308   9.5937   25.591   11.534   25.251   10.361 0.3398476 15.50422 
1 1 1    0   37   11 o   40.811   13.390   20.083   14.466   20.083   14.466   0.0000   0.0000   40.811   13.390  ?   ?  0.000000 13.39031 
1 1 1    0   37   12 o   27.199   10.163   6.9946   8.5208   13.173   14.250   3.5558   10.631   35.650   13.177   26.567   10.905 9.082716 17.10391 
1 1 1    0   37   13 o   77.246   7.2177   70.591   12.633   84.275   20.252   61.874   16.164   82.915   10.919   71.178   10.197 11.73708 14.94042 
1 1 1    0   37   14 o   32.472   8.9394   12.960   6.8643  -7.7248   12.593   21.704   8.1877   22.925   10.524   42.005   8.7857 -19.08022 13.70891 
1 1 1    0   37   16 o   74.702   7.1084   66.301   12.027   70.441   17.923   62.911   16.220   75.443   10.660   71.458   10.190 3.984718 14.74682 
1 1 1    0   37   17 f   46.251   13.158   27.929   14.614   27.929   14.614   0.0000   0.0000   46.251   13.158  ?   ?  0.000000 13.15801 
1 1 1    0   37   18 o   68.755   14.746   63.446   22.545   63.446   22.545   0.0000   0.0000   68.755   14.746  ?   ?  0.000000 14.74579 
1 1 1    0   37   19 o   33.557   10.722   13.911   9.3112   13.911   9.3112   0.0000   0.0000   33.557   10.722  ?   ?  0.000000 10.72175 
1 1 1    0   37   20 o   47.256   10.681   28.676   11.298   28.676   11.298   0.0000   0.0000   47.256   10.681  ?   ?  0.000000 10.68111 
1 1 1    0   38    0 o  146.819   6.4769  251.040   21.746  257.699   29.834  243.491   31.764  147.758   8.8481  143.178   9.7354 4.579926 13.15548 
1 1 1    0   38    2 o   82.086   9.1604   80.385   16.944   80.385   16.944   0.0000   0.0000   82.086   9.1604  ?   ?  0.000000 9.160360 
1 1 1    0   38    3 o   71.667   6.8577   60.380   11.129   53.449   14.561   70.117   17.259   66.499   9.8492   76.233   10.126 -9.733620 14.12601 
1 1 1    0   38    4 o  104.110   6.4210  126.590   15.250  128.536   20.712  124.285   22.538  104.090   8.7609  101.929   9.7647 2.160881 13.11877 
1 1 1    0   38    5 o  138.897   6.5918  225.287   20.929  205.227   28.519  248.702   30.811  131.230   9.5450  144.634   9.3426 -13.40410 13.35629 
1 1 1    0   38    6 o  100.640   9.9718  121.677   22.704   0.0000   0.0000  121.677   22.704  ?   ?   100.640   9.9718 0.000000 9.971798 
1 1 1    0   38    7 o   92.483   10.065  103.130   20.996   0.0000   0.0000  103.130   20.996  ?   ?    92.483   10.065 0.000000 10.06520 
1 1 1    0   38    8 o   32.734   10.766   12.523   9.3485  -1.1282   15.638   20.115   11.662   28.798   12.565   40.249   11.846 -11.45083 17.26908 
1 1 1    0   38    9 o   34.702   10.513   14.673   9.0831   9.0720   14.276   18.483   11.774   32.964   12.939   38.768   12.012 -5.804726 17.65528 
1 1 1    0   38   10 o   33.074   10.644   13.039   9.1645   14.710   15.420   12.127   11.395   37.126   13.710   33.260   11.856 3.865772 18.12502 
1 1 1    0   38   11 o   21.095   9.1322  -0.5145   8.1262   3.6686   13.617  -2.8284   10.127   29.216   12.198   22.264   9.8960 6.952076 15.70738 
1 1 1    0   38   12 o   37.500   13.699   15.607   15.328   15.607   15.328   0.0000   0.0000   37.500   13.699  ?   ?  0.000000 13.69869 
1 1 1    0   38   13 o   75.932   7.8407   68.978   13.452   74.357   20.076   64.595   18.122   76.981   11.748   71.848   11.381 5.132507 16.35697 
1 1 1    0   38   14 o   61.953   7.6394   46.107   10.620   55.236   17.145   40.424   13.528   66.020   11.759   56.695   10.803 9.324219 15.96832 
1 1 1    0   38   15 o   17.561   7.6818  -0.9375   5.8771 -11.0029   8.9337   6.7420   7.8034   17.113   8.1665   26.142   9.7343 -9.028595 12.70625 
1 1 1    0   38   16 o   22.433   9.2717   2.3505   7.7551   0.0000   0.0000   2.3505   7.7551  ?   ?    22.433   9.2717 0.000000 9.271692 
1 1 1    0   38   17 o   42.092   12.530   23.170   12.987   23.170   12.987   0.0000   0.0000   42.092   12.530  ?   ?  0.000000 12.53025 
1 1 1    0   38   18 o   25.487   10.229   4.7519   9.1127   4.7519   9.1127   0.0000   0.0000   25.487   10.229  ?   ?  0.000000 10.22910 
1 1 1    0   38   19 f   70.184   12.335   64.430   19.123   64.430   19.123   0.0000   0.0000   70.184   12.335  ?   ?  0.000000 12.33525 
1 1 1    0   38   20 o   32.920   10.869   13.407   9.5261   13.407   9.5261   0.0000   0.0000   32.920   10.869  ?   ?  0.000000 10.86946 
1 1 1    0   39    0 o   42.331   12.340   22.449   12.707   0.0000   0.0000   22.449   12.707  ?   ?    42.331   12.340 0.000000 12.33992 
1 1 1    0   39    1 o   68.375   6.8026   55.184   10.522   41.496   14.006   72.911   15.940   57.828   10.967   77.876   9.0998 -20.04828 14.25041 
1 1 1    0   39    2 o   69.352   9.5802   58.313   14.825   58.313   14.825   0.0000   0.0000   69.352   9.5802  ?   ?  0.000000 9.580156 
1 1 1    0   39    3 o   32.281   10.891   11.987   9.5546   11.987   9.5546   0.0000   0.0000   32.281   10.891  ?   ?  0.000000 10.89062 
1 1 1    0   39    4 o   71.001   7.0320   59.640   11.295   59.524   14.546   59.815   17.928   70.147   9.2722   69.298   11.701 0.8493423 14.92971 
1 1 1    0   39    5 o   41.867   8.7183   21.528   8.0953   30.191   9.9601   4.6662   13.895   49.659   9.0839   30.038   12.412 19.62071 15.38139 
1 1 1    0   39    6 o  102.807   6.8450  124.460   16.041  131.711   22.525  116.999   22.848  104.514   9.5052   98.029   10.322 6.484932 14.03158 
1 1 1    0   39    7 o   41.081   12.809   21.155   13.365   0.0000   0.0000   21.155   13.365  ?   ?    41.081   12.809 0.000000 12.80910 
1 1 1    0   39    8 o   27.019   11.129   3.7831   11.123   0.0000   0.0000   3.7831   11.123  ?   ?    27.019   11.129 0.000000 11.12938 
1 1 1    0   39    9 o   61.607   8.2769   45.852   11.394   55.418   17.294   38.516   15.146   66.235   11.824   54.762   12.359 11.47270 17.10377 
1 1 1    0   39   10 o   27.720   10.154   7.8905   8.4314   13.397   13.577   4.4335   10.757   35.046   12.878   27.022   11.016 8.023714 16.94667 
1 1 1    0   39   11 o   80.392   7.5918   77.244   13.825   82.348   21.101   73.405   18.301   80.862   11.725   76.861   10.674 4.001076 15.85575 
1 1 1    0   39   12 o   79.144   12.270   79.927   21.542   79.927   21.542   0.0000   0.0000   79.144   12.270  ?   ?  0.000000 12.27044 
1 1 1    0   39   13 o   33.104   12.672   11.046   13.435   11.046   13.435   0.0000   0.0000   33.104   12.672  ?   ?  0.000000 12.67215 
1 1 1    0   39   14 o   39.850   9.1374   19.966   8.1689   13.107   14.153   23.393   10.003   34.741   13.074   42.802   10.317 -8.060993 16.65409 
1 1 1    0   39   15 o   37.171   9.2587   17.477   7.8598   9.9027   12.097   23.010   10.340   31.373   12.021   42.248   10.674 -10.87457 16.07569 
1 1 1    0   39   16 o   45.086   11.029   26.431   11.304   0.0000   0.0000   26.431   11.304  ?   ?    45.086   11.029 0.000000 11.02909 
1 1 1    0   39   17 o   31.712   11.358   11.663   10.473   11.663   10.473   0.0000   0.0000   31.712   11.358  ?   ?  0.000000 11.35844 
1 1 1    0   39   18 o   33.142   11.294   13.476   10.277   13.476   10.277   0.0000   0.0000   33.142   11.294  ?   ?  0.000000 11.29397 
1 1 1    0   39   19 o   28.288   11.368   6.5356   11.271   6.5356   11.271   0.0000   0.0000   28.288   11.368  ?   ?  0.000000 11.36826 
1 1 1    0   40    0 o  103.754   6.4284  126.647   15.215  116.922   20.893  137.628   22.201   98.258   9.3897  106.801   9.1559 -8.542870 13.11477 
1 1 1    0   40    1 o   25.869   9.3153   6.9779   7.0544  -0.6344   9.4443   16.585   10.610   22.577   9.8090   36.614   11.412 -14.03683 15.04858 
1 1 1    0   40    2 o   29.648   9.9587   10.181   7.9898   6.6070   9.7109   17.671   14.057   27.671   10.726   38.363   13.204 -10.69154 17.01180 
1 1 1    0   40    3 o   94.923   8.9225  108.743   19.188  108.743   19.188   0.0000   0.0000   94.923   8.9225  ?   ?  0.000000 8.922460 
1 1 1    0   40    4 o   95.417   8.9781  110.018   19.408  110.018   19.408   0.0000   0.0000   95.417   8.9781  ?   ?  0.000000 8.978103 
1 1 1    0   40    5 o  118.348   6.8058  165.441   18.387  160.646   25.744  170.434   26.269  114.763   9.8815  118.304   9.7733 -3.540779 13.89822 
1 1 1    0   40    6 o   90.327   7.0602   96.877   14.503   98.174   20.442   95.562   20.580   89.325   10.163   87.975   10.406 1.349945 14.54556 
1 1 1    0   40    7 o   81.039   7.5577   78.546   13.878   86.470   20.511   71.855   18.849   83.211   11.023   75.653   11.207 7.558357 15.71931 
1 1 1    0   40    8 o   99.194   9.8324  120.715   22.065   0.0000   0.0000  120.715   22.065  ?   ?    99.194   9.8324 0.000000 9.832368 
1 1 1    0   40    9 o   31.257   11.762   10.023   11.455   0.0000   0.0000   10.023   11.455  ?   ?    31.257   11.762 0.000000 11.76193 
1 1 1    0   40   10 o  106.113   7.0150  134.041   16.969  138.451   25.170  130.367   22.975  105.454   10.553  102.813   9.8691 2.641022 14.44885 
1 1 1    0   40   11 o   70.785   8.0619   60.816   12.849   85.765   19.031   39.914   17.419   82.902   10.231   54.284   13.929 28.61767 17.28264 
1 1 1    0   40   12 o   77.853   8.0652   73.580   14.186  100.394   21.142   51.619   19.133   89.426   10.513   61.790   13.850 27.63622 17.38857 
1 1 1    0   40   13 o   62.167   13.078   51.690   18.047   51.690   18.047   0.0000   0.0000   62.167   13.078  ?   ?  0.000000 13.07826 
1 1 1    0   40   14 o   32.330   10.682   12.912   9.2005   9.4405   13.638   15.812   12.464   31.784   12.594   35.701   12.426 -3.917276 17.69225 
1 1 1    0   40   15 o   21.826   8.6254   3.6910   6.3821  -7.7010   10.206   11.005   8.1781   19.803   9.2240   30.121   10.075 -10.31794 13.65960 
1 1 1    0   40   16 o   38.558   12.504   19.500   12.633   19.500   12.633   0.0000   0.0000   38.558   12.504  ?   ?  0.000000 12.50424 
1 1 1    0   40   18 o   31.111   12.274   9.5489   12.903   9.5489   12.903   0.0000   0.0000   31.111   12.274  ?   ?  0.000000 12.27413 
1 1 1    0   41    0 o   84.152   6.7985   84.212   13.004   64.534   17.351  109.431   19.642   71.571   10.920   94.674   9.1645 -23.10359 14.25625 
1 1 1    0   41    1 o   72.308   7.0349   62.470   11.514   66.314   15.310   57.465   17.468   73.448   9.3012   66.961   11.811 6.486961 15.03386 
1 1 1    0   41    2 o   47.825   8.7089   28.303   9.1965   29.164   11.401   26.701   15.559   47.789   10.677   44.909   13.790 2.879326 17.43995 
1 1 1    0   41    3 o   88.723   6.7794   93.586   13.684   85.710   18.017  104.323   21.037   83.411   9.5971   91.729   10.175 -8.318268 13.98702 
1 1 1    0   41    4 o   39.700   13.065   20.120   13.767   20.120   13.767   0.0000   0.0000   39.700   13.065  ?   ?  0.000000 13.06481 
1 1 1    0   41    5 o   83.718   10.426   87.597   19.577   87.597   19.577   0.0000   0.0000   83.718   10.426  ?   ?  0.000000 10.42572 
1 1 1    0   41    6 o   18.323   8.3437  -4.0486   7.7096   4.8816   10.761 -13.4656   11.051   27.045   11.021   18.885   9.0311 8.160542 14.24862 
1 1 1    0   41    7 o   69.314   8.0369   58.428   12.534   60.661   18.733   56.618   16.865   68.086   12.461   66.322   11.510 1.763901 16.96344 
1 1 1    0   41    8 o   46.912   10.198   28.159   10.654   18.081   17.334   34.277   13.506   38.846   14.500   51.106   11.771 -12.26058 18.67618 
1 1 1    0   41    9 o   55.753   11.845   40.807   14.672   0.0000   0.0000   40.807   14.672  ?   ?    55.753   11.845 0.000000 11.84546 
1 1 1    0   41   10 o   92.707   7.5126  103.777   15.830  163.753   24.367   59.983   20.822  115.087   9.3152   66.088   14.169 48.99946 16.95680 
1 1 1    0   41   11 o   70.489   8.3440   61.072   13.222   67.505   19.156   55.219   18.273   71.690   12.086   64.157   12.872 7.532883 17.65639 
1 1 1    0   41   12 o   35.827   11.298   16.582   10.368   26.293   15.580   8.8646   13.889   43.758   13.856   31.427   12.623 12.33146 18.74416 
1 1 1    0   41   13 o   56.758   9.6458   40.882   12.102   21.284   17.479   58.925   16.772   40.332   14.644   67.284   11.272 -26.95241 18.47974 
1 1 1    0   41   14 o   32.332   12.554   10.964   13.319   10.964   13.319   0.0000   0.0000   32.332   12.554  ?   ?  0.000000 12.55355 
1 1 1    0   41   15 o   60.106   12.235   48.518   16.284   48.518   16.284   0.0000   0.0000   60.106   12.235  ?   ?  0.000000 12.23473 
1 1 1    0   41   16 o   43.171   12.863   25.739   13.681   25.739   13.681   0.0000   0.0000   43.171   12.863  ?   ?  0.000000 12.86296 
1 1 1    0   42    0 o   19.278   9.2650 -15.3315   11.954   0.0000   0.0000 -15.3315   11.954  ?   ?    19.278   9.2650 0.000000 9.264969 
1 1 1    0   42    1 o  124.222   6.5997  183.795   18.727  180.183   25.541  187.995   27.539  120.795   9.2948  122.852   9.8610 -2.057617 13.55115 
1 1 1    0   42    2 o   49.630   8.5539   30.664   9.3809   21.504   11.508   48.807   16.195   40.399   11.734   60.872   12.032 -20.47308 16.80666 
1 1 1    0   42    3 f   83.254   7.2478   83.548   13.695   80.562   18.492   87.174   20.381   79.780   10.355   82.507   11.053 -2.727295 15.14590 
1 1 1    0   42    4 o  106.331   6.9365  135.482   16.816  145.579   23.547  124.973   24.022  108.147   9.5974   99.185   10.736 8.961609 14.40038 
1 1 1    0   42    5 o   29.784   11.980   7.4964   12.529   7.4964   12.529   0.0000   0.0000   29.784   11.980  ?   ?  0.000000 11.98010 
1 1 1    0   42    6 o   74.253   11.964   72.396   19.674   72.396   19.674   0.0000   0.0000   74.253   11.964  ?   ?  0.000000 11.96441 
1 1 1    0   42    7 f   43.778   10.615   25.084   10.541   40.343   16.123   13.690   13.932   54.271   13.108   34.426   12.968 19.84492 18.43844 
1 1 1    0   42    8 o   29.203   10.542   9.7496   9.0421   11.727   14.502   8.4916   11.566   33.369   13.058   29.687   11.648 3.682259 17.49836 
1 1 1    0   42    9 o   41.533   10.470   22.620   9.9638   30.072   15.499   17.371   13.008   46.404   13.657   36.688   12.699 9.715546 18.64841 
1 1 1    0   42   10 o   47.084   12.306   30.169   13.428   0.0000   0.0000   30.169   13.428  ?   ?    47.084   12.306 0.000000 12.30609 
1 1 1    0   42   11 o   22.155   9.6481  -0.0436   9.1814  -1.7519   13.248   1.5349   12.736   25.309   11.280   26.404   11.432 -1.095076 16.05974 
1 1 1    0   42   12 o   25.707   10.387   5.0933   9.4645  -4.9107   14.025   13.460   12.825   24.676   11.243   33.630   12.488 -8.953983 16.80347 
1 1 1    0   42   13 o   41.338   10.938   22.799   10.524   29.589   15.559   17.072   14.289   45.684   13.742   36.485   13.241 9.198292 19.08364 
1 1 1    0   42   14 o   22.034   9.9746  -3.5055   10.821  -3.5055   10.821   0.0000   0.0000   22.034   9.9746  ?   ?  0.000000 9.974638 
1 1 1    0   42   15 o   15.825   7.5436  -8.6544   7.5788  -8.6544   7.5788   0.0000   0.0000   15.825   7.5436  ?   ?  0.000000 7.543575 
1 1 1    0   43    0 o   27.032   9.3395   8.6299   7.0348   12.210   8.2209  -1.1608   13.596   31.113   10.087   25.807   11.469 5.306520 15.27326 
1 1 1    0   43    1 o   26.142   11.090   3.0546   11.544   0.0000   0.0000   3.0546   11.544  ?   ?    26.142   11.090 0.000000 11.09006 
1 1 1    0   43    2 o   27.967   10.350   8.6303   8.7971   1.4229   11.583   18.454   13.523   25.279   10.923   37.397   12.948 -12.11828 16.93980 
1 1 1    0   43    3 o   31.631   10.907   12.406   9.5932  -9.2199   13.331   35.635   13.816   22.430   10.479   51.275   11.972 -28.84467 15.91020 
1 1 1    0   43    4 f   30.760   10.690   11.582   9.2219   30.280   12.887  -8.0420   13.202   47.201   11.911   22.705   10.547 24.49539 15.90968 
1 1 1    0   43    5 o   29.203   10.580   9.8955   9.1164   20.672   12.834  -1.0794   12.952   39.042   12.599   25.242   11.207 13.80000 16.86198 
1 1 1    0   43    6 o   29.727   12.521   5.7226   14.544   5.7226   14.544   0.0000   0.0000   29.727   12.521  ?   ?  0.000000 12.52132 
1 1 1    0   43    7 o   67.670   13.071   63.071   19.543   63.071   19.543   0.0000   0.0000   67.670   13.071  ?   ?  0.000000 13.07081 
1 1 1    0   43    8 o   33.876   11.126   14.856   9.9864   17.010   16.781   13.675   12.426   37.013   14.164   33.504   12.318 3.509304 18.77139 
1 1 1    0   43    9 o   60.603   9.0093   46.467   12.136   47.212   18.091   45.857   16.365   57.591   13.869   57.642   12.725 -0.5089188E-01 18.82269 
1 1 1    0   43   10 o   21.076   9.2668  -0.6771   8.6519  -8.3795   13.341   4.9138   11.366   22.627   10.541   26.944   11.188 -4.316525 15.37201 
1 1 1    0   43   11 o   21.146   9.8974  -8.6512   11.987   0.0000   0.0000  -8.6512   11.987  ?   ?    21.146   9.8974 0.000000 9.897397 
1 1 1    0   43   12 o   55.188   9.9055   39.801   12.072   33.267   17.699   45.484   16.507   47.047   14.751   56.704   12.979 -9.656860 19.64843 
1 1 1    0   43   13 o   30.204   12.540   7.8258   14.274   7.8258   14.274   0.0000   0.0000   30.204   12.540  ?   ?  0.000000 12.53970 
1 1 1    0   43   14 o   20.622   9.4205  -4.0679   9.9278  -4.0679   9.9278   0.0000   0.0000   20.622   9.4205  ?   ?  0.000000 9.420547 
1 1 1    0   44    0 o   27.945   10.481   8.7183   9.0793  -0.7466   11.888   21.966   14.065   24.211   10.744   39.530   13.212 -15.31845 17.02902 
1 1 1    0   44    1 o   37.790   10.169   19.018   9.0024   24.164   12.467   13.412   13.013   41.611   12.249   33.192   12.526 8.418648 17.51974 
1 1 1    0   44    3 o   37.597   10.910   19.042   9.9531   15.262   13.883   23.039   14.277   34.760   12.976   40.419   13.305 -5.659443 18.58465 
1 1 1    0   44    4 o   77.939   7.4303   74.641   13.115   64.029   18.003   86.642   19.145   68.781   11.845   81.452   10.497 -12.67128 15.82710 
1 1 1    0   44    5 o   46.066   10.474   28.290   10.810   35.503   15.819   21.969   14.807   49.604   13.536   39.586   13.555 10.01755 19.15620 
1 1 1    0   44    6 f   41.212   10.936   23.017   10.501   23.979   16.228   22.324   13.774   40.900   14.182   39.850   13.066 1.049862 19.28356 
1 1 1    0   44    7 o   37.019   13.964   18.169   16.166   18.169   16.166   0.0000   0.0000   37.019   13.964  ?   ?  0.000000 13.96362 
1 1 1    0   44    8 o   34.979   13.584   15.193   15.599   15.193   15.599   0.0000   0.0000   34.979   13.584  ?   ?  0.000000 13.58434 
1 1 1    0   44    9 o   58.940   9.4222   45.087   12.302   60.661   18.093   31.695   16.778   65.901   12.432   45.809   14.362 20.09167 18.99527 
1 1 1    0   44   10 o   35.306   11.661   17.051   10.963   22.210   15.550   11.952   15.459   39.187   13.861   32.799   13.267 6.387836 19.18675 
1 1 1    0   44   11 o   41.331   11.660   24.026   11.525   31.031   17.562   18.727   15.274   44.795   14.757   36.742   13.631 8.052933 20.08885 
1 1 1    0   44   13 o   26.186   11.357   2.7487   12.615   2.7487   12.615   0.0000   0.0000   26.186   11.357  ?   ?  0.000000 11.35711 
1 1 1    0   45    0 o   26.789   10.321   7.6801   8.9524   13.200   11.611  -0.4124   14.059   32.200   11.896   25.890   11.574 6.309744 16.59672 
1 1 1    0   45    1 o   33.054   10.390   14.627   8.7756   9.2903   12.189   20.371   12.644   29.711   11.862   37.907   12.523 -8.196213 17.24931 
1 1 1    0   45    2 o   50.587   10.047   34.121   11.241   43.276   15.888   24.946   15.905   54.780   12.871   40.935   14.047 13.84461 19.05246 
1 1 1    0   45    3 o   59.170   12.971   50.425   17.108   0.0000   0.0000   50.425   17.108  ?   ?    59.170   12.971 0.000000 12.97061 
1 1 1    0   45    4 o   25.153   10.158   5.5033   9.0478   8.9526   12.708   1.9568   12.885   29.696   12.022   26.015   11.377 3.680439 16.55227 
1 1 1    0   45    5 o   22.671   9.6022   2.4751   8.6309   3.5205   14.714   1.9267   10.657   27.947   12.191   24.170   10.461 3.776758 16.06411 
1 1 1    0   45    6 o   22.636   9.7781   1.4643   9.2764   3.1394   14.792   0.3785   11.909   27.781   12.169   24.407   10.796 3.374439 16.26749 
1 1 1    0   45    7 o   22.135   10.416  -9.1270   13.587  -9.1270   13.587   0.0000   0.0000   22.135   10.416  ?   ?  0.000000 10.41615 
1 1 1    0   45    8 o   39.955   14.373   24.324   16.788   24.324   16.788   0.0000   0.0000   39.955   14.373  ?   ?  0.000000 14.37256 
1 1 1    0   45    9 o   30.533   12.699   9.2189   14.674   9.2189   14.674   0.0000   0.0000   30.533   12.699  ?   ?  0.000000 12.69851 
1 1 1    0   45   10 o   15.492   7.6131 -16.6558   9.3832  -9.3431   14.133 -22.4194   12.548   22.491   10.596   17.599   8.6783 4.892685 13.69643 
1 1 1    0   45   11 o   24.702   11.397  -4.8996   15.035  -4.8996   15.035   0.0000   0.0000   24.702   11.397  ?   ?  0.000000 11.39728 
1 1 1    0   46    0 o   24.560   10.679   2.4238   11.211   2.4238   11.211   0.0000   0.0000   24.560   10.679  ?   ?  0.000000 10.67885 
1 1 1    0   46    1 o   14.660   7.0539  -8.8971   6.9770   0.8065   9.7855 -18.9307   9.9504   22.505   9.8766   15.525   7.6690 6.980844 12.50447 
1 1 1    0   46    2 o   22.179   9.6303   1.3640   9.0919   17.430   12.806 -14.9652   12.910   34.832   12.550   19.606   9.4738 15.22684 15.72427 
1 1 1    0   46    3 o   24.592   10.148   4.9320   9.2707   6.4920   12.932   3.2830   13.297   27.885   11.780   26.484   11.571 1.400663 16.51174 
1 1 1    0   46    4 o   18.164   8.7494 -12.5487   10.801   0.0000   0.0000 -12.5487   10.801  ?   ?    18.164   8.7494 0.000000 8.749424 
1 1 1    0   46    6 o   25.991   10.432   6.7418   9.4786   6.1651   15.028   7.1227   12.215   28.837   12.451   27.829   11.581 1.007704 17.00425 
1 1 1    0   46    7 o   50.788   15.043   42.446   18.756   42.446   18.756   0.0000   0.0000   50.788   15.043  ?   ?  0.000000 15.04289 
1 1 1    0   46    8 o   21.415   9.6122  -1.4148   9.8048   5.4401   14.436  -7.2845   13.358   28.262   12.203   22.347   10.456 5.915449 16.07008 
1 1 1    0   46    9 o   33.116   13.536   13.475   16.291   13.475   16.291   0.0000   0.0000   33.116   13.536  ?   ?  0.000000 13.53562 
1 1 1    0   47    0 o   18.147   8.4821  -5.5787   8.7541  -5.8859   12.350  -5.2685   12.410   21.607   10.091   21.879   10.184 -0.2717400 14.33701 
1 1 1    0   47    1 o   38.435   13.046   23.244   13.712   23.244   13.712   0.0000   0.0000   38.435   13.046  ?   ?  0.000000 13.04607 
1 1 1    0   47    2 o   30.847   11.015   13.117   9.8407   5.9238   13.980   20.180   13.854   27.772   12.000   36.235   13.054 -8.462957 17.73153 
1 1 1    0   47    3 o   26.313   10.515   7.4208   9.5870   7.6356   13.614   7.2095   13.502   28.505   12.066   28.229   11.986 0.2757492 17.00703 
1 1 1    0   47    4 o   30.930   11.303   13.000   10.438  -2.1344   16.339   23.435   13.567   26.022   11.961   38.890   12.976 -12.86763 17.64735 
1 1 1    0   47    5 o   25.408   11.105   2.9112   12.258   0.0000   0.0000   2.9112   12.258  ?   ?    25.408   11.105 0.000000 11.10460 
1 1 1    1  -47    0 o   30.850   10.842   13.080   9.5030   0.8730   14.259   22.835   12.747   25.768   11.577   38.625   12.563 -12.85612 17.08368 
1 1 1    1  -47    1 o   21.269   9.3738   0.4160   8.9017   3.5285   11.651  -3.9487   13.797   25.194   10.921   23.552   10.885 1.641996 15.41896 
1 1 1    1  -47    2 f   23.406   9.8262   3.9645   8.9104   4.0082   13.167   3.9277   12.103   26.351   11.513   25.650   11.124 0.7016182 16.00951 
1 1 1    1  -47    3 o   22.743   9.8425   2.2750   9.4329  -4.0360   15.330   6.1205   11.966   24.519   11.381   26.679   11.303 -2.159103 16.04045 
1 1 1    1  -47    4 o   17.073   8.0609  -6.7160   8.2606 -12.2228   12.301  -2.1926   11.149   19.517   9.3845   21.957   10.012 -2.440186 13.72258 
1 1 1    1  -47    5 o   26.803   12.118   1.8272   15.911   1.8272   15.911   0.0000   0.0000   26.803   12.118  ?   ?  0.000000 12.11814 
1 1 1    1  -47    6 o   22.395   9.8381   1.4337   9.7313   2.3043   15.650   0.8848   12.426   26.761   12.066   24.197   10.844 2.563875 16.22280 
1 1 1    1  -47    7 o   19.198   8.8202  -3.2201   8.8718  -6.9712   13.605  -0.4450   11.702   22.085   10.402   23.021   10.402 -0.9363308 14.71066 
1 1 1    1  -47    8 o   45.553   10.417   29.907   10.641   10.309   14.489   52.862   15.680   29.602   12.485   59.214   11.964 -29.61201 17.29142 
1 1 1    1  -47    9 o   38.909   13.608   25.728   14.957   0.0000   0.0000   25.728   14.957  ?   ?    38.909   13.608 0.000000 13.60808 
1 1 1    1  -47   11 o   23.504   9.7314   5.1037   8.5637   2.3991   11.347   8.6831   13.054   23.824   10.538   27.942   11.821 -4.117579 15.83588 
1 1 1    1  -47   12 o   19.726   8.8966  -0.9835   8.5146 -11.1190   11.120   13.381   13.238   18.413   8.8713   30.552   12.306 -12.13857 15.16993 
1 1 1    1  -47   13 o   20.801   9.7963  -6.0584   12.061   0.0000   0.0000  -6.0584   12.061  ?   ?    20.801   9.7963 0.000000 9.796266 
1 1 1    1  -46    0 o   35.394   12.788   18.119   13.307   0.0000   0.0000   18.119   13.307  ?   ?    35.394   12.788 0.000000 12.78768 
1 1 1    1  -46    1 o   34.158   12.686   16.436   13.237   0.0000   0.0000   16.436   13.237  ?   ?    34.158   12.686 0.000000 12.68615 
1 1 1    1  -46    2 o   30.592   10.629   12.560   9.1166   6.8999   12.993   18.049   12.795   28.116   11.838   35.272   12.564 -7.156580 17.26245 
1 1 1    1  -46    3 o   31.856   11.629   13.779   11.044   18.737   16.418   9.6821   14.926   35.800   13.927   30.456   12.747 5.343988 18.88000 
1 1 1    1  -46    4 o   52.451   9.7134   37.225   11.249   30.807   16.592   42.685   15.304   43.504   14.344   53.415   12.688 -9.911533 19.15014 
1 1 1    1  -46    5 o   26.750   10.693   7.6098   9.9153   7.5540   15.949   7.6449   12.659   29.733   12.833   28.213   11.769 1.520023 17.41212 
1 1 1    1  -46    6 o   39.974   14.763   26.464   17.881   26.464   17.881   0.0000   0.0000   39.974   14.763  ?   ?  0.000000 14.76304 
1 1 1    1  -46    7 o   25.633   10.109   7.1179   8.7494  -3.6208   11.802   20.221   13.037   22.089   10.158   36.485   12.708 -14.39511 16.26887 
1 1 1    1  -46    8 o   44.026   10.233   27.257   10.131   34.247   13.796   19.077   14.924   47.307   12.526   35.374   13.400 11.93327 18.34273 
1 1 1    1  -46    9 o   37.522   12.918   22.107   13.455   22.107   13.455   0.0000   0.0000   37.522   12.918  ?   ?  0.000000 12.91821 
1 1 1    1  -46   10 o   22.251   10.293  -3.9531   12.380   0.0000   0.0000  -3.9531   12.380  ?   ?    22.251   10.293 0.000000 10.29317 
1 1 1    1  -46   11 o   33.174   12.975   16.413   14.312   0.0000   0.0000   16.413   14.312  ?   ?    33.174   12.975 0.000000 12.97499 
1 1 1    1  -46   12 o   26.761   11.592   5.8264   13.107   0.0000   0.0000   5.8264   13.107  ?   ?    26.761   11.592 0.000000 11.59151 
1 1 1    1  -46   13 o   15.477   7.5030 -10.8019   8.2652 -16.6525   11.491  -4.5296   11.897   17.378   8.5162   21.376   9.9572 -3.997952 13.10239 
1 1 1    1  -46   14 o   30.943   10.988   14.127   9.7804   10.549   13.687   17.859   13.981   29.095   12.194   33.432   12.894 -4.336731 17.74662 
1 1 1    1  -46   15 o   25.625   10.357   7.6057   9.4140   19.329   13.055  -5.0939   13.588   34.374   12.628   22.309   10.473 12.06409 16.40576 
1 1 1    1  -46   16 o   26.219   11.461   5.8430   13.062   5.8430   13.062   0.0000   0.0000   26.219   11.461  ?   ?  0.000000 11.46104 
1 1 1    1  -46   17 o   27.460   11.803   8.3406   13.385   8.3406   13.385   0.0000   0.0000   27.460   11.803  ?   ?  0.000000 11.80280 
1 1 1    1  -45    0 o   41.741   10.792   23.903   10.402   11.861   14.069   38.424   15.449   32.158   12.775   51.365   13.086 -19.20656 18.28775 
1 1 1    1  -45    1 o   21.991   9.9866  -3.2219   10.950   0.0000   0.0000  -3.2219   10.950  ?   ?    21.991   9.9866 0.000000 9.986565 
1 1 1    1  -45    3 o   46.937   10.474   29.880   10.984   35.986   16.615   25.141   14.638   48.673   14.088   41.242   13.466 7.430248 19.48897 
1 1 1    1  -45    4 o   39.854   10.816   21.925   10.132   21.823   15.219   22.006   13.578   38.694   13.710   38.974   12.980 -0.2795563 18.88036 
1 1 1    1  -45    5 f   55.989   8.6505   40.352   10.746   37.613   14.737   43.461   15.702   50.915   12.676   54.813   12.739 -3.897884 17.97090 
1 1 1    1  -45    6 o   62.834   8.0068   50.002   11.272   68.992   15.610   29.317   16.293   72.490   9.6318   43.591   14.205 28.89979 17.16270 
1 1 1    1  -45    7 o   15.658   7.6193 -13.2266   8.7381 -13.2266   8.7381   0.0000   0.0000   15.658   7.6193  ?   ?  0.000000 7.619333 
1 1 1    1  -45    8 o   59.208   12.789   51.180   16.850   51.180   16.850   0.0000   0.0000   59.208   12.789  ?   ?  0.000000 12.78887 
1 1 1    1  -45    9 o   31.830   11.022   13.698   9.7991   24.253   14.246   4.2188   13.500   39.994   13.295   27.197   11.772 12.79696 17.75812 
1 1 1    1  -45   10 o   55.596   9.4890   41.240   11.660   46.673   16.832   36.226   16.168   55.433   13.396   48.029   13.896 7.403526 19.30129 
1 1 1    1  -45   11 o   28.436   11.974   7.3220   13.292   0.0000   0.0000   7.3220   13.292  ?   ?    28.436   11.974 0.000000 11.97351 
1 1 1    1  -45   12 o   41.163   13.580   26.997   14.871   0.0000   0.0000   26.997   14.871  ?   ?    41.163   13.580 0.000000 13.58032 
1 1 1    1  -45   13 o   22.898   9.9095   2.3014   9.5621  -0.4647   14.552   4.4033   12.685   25.313   11.502   26.242   11.385 -0.9291286 16.18370 
1 1 1    1  -45   14 o   28.827   10.995   10.832   10.091  -4.6874   15.164   23.162   13.517   24.089   11.228   38.147   12.953 -14.05839 17.14207 
1 1 1    1  -45   15 o   33.960   11.454   17.282   10.569   14.650   15.869   19.381   14.168   32.271   13.293   34.998   13.100 -2.727081 18.66287 
1 1 1    1  -45   16 o   16.440   7.9122  -9.8344   8.7913  -1.4292   13.848 -15.5092   11.378   24.013   11.028   17.572   8.5822 6.440598 13.97365 
1 1 1    1  -45   17 o   47.209   10.853   33.094   11.500   40.818   17.517   27.245   15.245   47.442   14.644   39.417   13.742 8.025070 20.08155 
1 1 1    1  -45   18 o   45.944   14.970   40.175   18.094   40.175   18.094   0.0000   0.0000   45.944   14.970  ?   ?  0.000000 14.96990 
1 1 1    1  -45   19 o   17.427   8.4672 -12.6850   10.684 -12.6850   10.684   0.0000   0.0000   17.427   8.4672  ?   ?  0.000000 8.467221 
1 1 1    1  -44    0 o   32.212   11.115   13.227   9.9626   2.7760   14.267   23.172   13.918   27.848   12.078   40.591   13.122 -12.74254 17.83419 
1 1 1    1  -44    1 o   69.927   8.0376   60.887   12.651   49.005   17.474   73.974   18.339   58.778   13.282   74.710   11.040 -15.93167 17.27082 
1 1 1    1  -44    2 o   60.161   12.993   50.933   17.394   0.0000   0.0000   50.933   17.394  ?   ?    60.161   12.993 0.000000 12.99251 
1 1 1    1  -44    3 f   49.393   12.961   34.778   14.857   0.0000   0.0000   34.778   14.857  ?   ?    49.393   12.961 0.000000 12.96104 
1 1 1    1  -44    4 o   23.887   10.014   3.1353   9.2338 -29.5443   12.054   49.538   14.364   15.887   7.9443   61.100   10.642 -45.21260 13.27988 
1 1 1    1  -44    5 o   26.973   10.441   7.5186   9.1933   12.621   12.191   0.7924   13.998   32.218   12.132   26.578   11.733 5.639677 16.87709 
1 1 1    1  -44    6 o   66.333   8.6325   55.832   12.816   45.492   17.914   66.672   18.343   55.453   14.071   69.770   11.894 -14.31682 18.42466 
1 1 1    1  -44    7 o   41.166   14.028   24.913   15.855   24.913   15.855   0.0000   0.0000   41.166   14.028  ?   ?  0.000000 14.02761 
1 1 1    1  -44    8 o   34.551   13.356   15.184   15.027   15.184   15.027   0.0000   0.0000   34.551   13.356  ?   ?  0.000000 13.35631 
1 1 1    1  -44   10 f   32.710   11.325   14.252   10.346   34.492   15.379  -2.4818   13.983   48.121   13.431   24.928   11.307 23.19294 17.55668 
1 1 1    1  -44   11 o   23.611   10.054   2.6638   9.5482  -3.5704   14.422   7.5292   12.741   24.792   11.336   28.769   11.887 -3.977203 16.42551 
1 1 1    1  -44   12 o   41.944   13.564   26.657   14.870   0.0000   0.0000   26.657   14.870  ?   ?    41.944   13.564 0.000000 13.56367 
1 1 1    1  -44   13 o   35.574   13.133   17.983   14.148   0.0000   0.0000   17.983   14.148  ?   ?    35.574   13.133 0.000000 13.13291 
1 1 1    1  -44   14 o   25.014   10.338   5.1059   9.6402   27.498   14.949 -10.8346   12.613   42.072   13.599   20.530   9.7708 21.54201 16.74532 
1 1 1    1  -44   15 o   40.149   11.105   23.161   10.566   24.961   16.613   21.938   13.691   39.520   14.287   37.965   13.033 1.554710 19.33819 
1 1 1    1  -44   16 o   31.324   11.126   13.562   10.029   9.3232   15.770   16.440   12.995   30.309   12.914   33.743   12.562 -3.434248 18.01586 
1 1 1    1  -44   17 o   28.212   10.149   10.537   8.3717   7.0515   12.933   13.051   10.983   27.639   11.732   30.775   11.531 -3.136232 16.44996 
1 1 1    1  -44   18 o   61.923   9.2537   52.181   12.734   41.715   19.050   60.634   17.120   47.801   15.342   63.310   12.239 -15.50869 19.62607 
1 1 1    1  -44   19 o   32.076   13.387   14.817   16.392   14.817   16.392   0.0000   0.0000   32.076   13.387  ?   ?  0.000000 13.38696 
1 1 1    1  -44   20 o   27.029   12.102   4.8195   15.440   4.8195   15.440   0.0000   0.0000   27.029   12.102  ?   ?  0.000000 12.10227 
1 1 1    1  -43    0 o   66.346   7.4424   53.832   11.125   64.228   18.083   47.501   14.111   69.551   11.760   60.433   10.570 9.118301 15.81240 
1 1 1    1  -43    1 o   29.161   9.5923   10.515   7.4214   7.7968   14.141   11.548   8.7186   30.661   12.580   30.589   10.403 0.7233810E-01 16.32415 
1 1 1    1  -43    2 o   62.317   8.2178   48.220   11.454   50.944   16.489   45.679   15.922   61.490   12.129   57.978   12.358 3.511784 17.31533 
1 1 1    1  -43    3 o   35.013   12.609   15.446   12.925   0.0000   0.0000   15.446   12.925  ?   ?    35.013   12.609 0.000000 12.60877 
1 1 1    1  -43    4 o   71.401   11.294   67.167   17.872   0.0000   0.0000   67.167   17.872  ?   ?    71.401   11.294 0.000000 11.29417 
1 1 1    1  -43    5 o   44.330   12.914   27.432   13.921   27.432   13.921   0.0000   0.0000   44.330   12.914  ?   ?  0.000000 12.91402 
1 1 1    1  -43    6 o   18.329   8.3034  -3.0950   7.5147   0.4139   9.9639  -7.7239   11.444   23.117   10.059   20.971   9.7675 2.146332 14.02103 
1 1 1    1  -43    7 o   27.798   10.680   8.0255   9.5668   32.229   14.448 -10.8719   12.766   47.874   12.883   21.219   10.019 26.65489 16.32062 
1 1 1    1  -43    8 o   34.203   12.774   14.522   13.459   0.0000   0.0000   14.522   13.459  ?   ?    34.203   12.774 0.000000 12.77450 
1 1 1    1  -43    9 o   27.278   10.587   7.5686   9.4689 -10.2559   14.558   20.639   12.466   23.026   10.819   38.640   12.412 -15.61400 16.46534 
1 1 1    1  -43   10 f   31.929   12.955   10.359   14.795   10.359   14.795   0.0000   0.0000   31.929   12.955  ?   ?  0.000000 12.95536 
1 1 1    1  -43   11 o   58.972   9.2451   44.857   12.088   29.200   18.009   57.694   16.307   43.890   14.951   65.350   11.293 -21.45992 18.73651 
1 1 1    1  -43   12 o   34.247   11.280   15.815   10.262   6.1595   15.691   23.031   13.565   29.994   12.833   40.037   12.955 -10.04326 18.23519 
1 1 1    1  -43   13 o   63.500   8.5452   51.440   12.124   28.865   18.416   68.709   16.107   43.113   15.098   72.245   9.9924 -29.13211 18.10515 
1 1 1    1  -43   14 o   28.788   11.737   8.0132   12.212   0.0000   0.0000   8.0132   12.212  ?   ?    28.788   11.737 0.000000 11.73697 
1 1 1    1  -43   15 o   25.622   11.065   2.9904   11.871   0.0000   0.0000   2.9904   11.871  ?   ?    25.622   11.065 0.000000 11.06470 
1 1 1    1  -43   16 o   32.116   11.180   13.908   10.090   14.599   15.687   13.419   13.177   33.751   13.463   32.375   12.509 1.375927 18.37738 
1 1 1    1  -43   17 o   35.538   11.425   17.958   10.561   29.457   16.068   9.2124   14.013   43.141   14.110   29.987   12.435 13.15370 18.80767 
1 1 1    1  -43   18 o   78.990   7.9780   79.770   14.249   66.395   21.245   90.706   19.210   64.545   14.690   81.297   10.556 -16.75227 18.08918 
1 1 1    1  -43   19 o   22.497   9.6298   2.5524   8.8422   14.987   15.364  -3.6058   10.812   33.075   13.279   21.188   9.7355 11.88684 16.46579 
1 1 1    1  -43   20 o   31.572   12.517   13.700   13.480   13.700   13.480   0.0000   0.0000   31.572   12.517  ?   ?  0.000000 12.51716 
1 1 1    1  -43   21 o   28.310   12.467   6.6711   15.713   6.6711   15.713   0.0000   0.0000   28.310   12.467  ?   ?  0.000000 12.46651 
1 1 1    1  -43   22 o   21.804   10.400  -9.1323   14.450  -9.1323   14.450   0.0000   0.0000   21.804   10.400  ?   ?  0.000000 10.39960 
1 1 1    1  -42    0 o  103.423   10.537  135.019   24.634  135.019   24.634   0.0000   0.0000  103.423   10.537  ?   ?  0.000000 10.53717 
1 1 1    1  -42    1 o   31.619   12.487   9.4584   13.368   9.4584   13.368   0.0000   0.0000   31.619   12.487  ?   ?  0.000000 12.48719 
1 1 1    1  -42    2 o   49.502   8.0145   30.230   8.7843   20.330   13.309   37.871   11.693   39.372   12.840   54.724   9.6742 -15.35192 16.07620 
1 1 1    1  -42    3 o   47.143   10.067   28.518   10.548   31.484   14.387   25.070   15.511   48.262   12.797   43.035   13.847 5.227448 18.85501 
1 1 1    1  -42    4 o   27.206   11.125   5.1175   11.012   5.1175   11.012   0.0000   0.0000   27.206   11.125  ?   ?  0.000000 11.12501 
1 1 1    1  -42    5 o   93.281   10.085  109.493   21.222   0.0000   0.0000  109.493   21.222  ?   ?    93.281   10.085 0.000000 10.08450 
1 1 1    1  -42    6 o   34.324   10.450   15.097   8.9590   18.551   12.275   11.160   13.105   37.710   12.333   32.446   12.491 5.263329 17.55372 
1 1 1    1  -42    7 o   43.949   14.068   26.708   16.025   0.0000   0.0000   26.708   16.025  ?   ?    43.949   14.068 0.000000 14.06794 
1 1 1    1  -42    8 o   55.622   9.5071   39.276   11.687   41.246   17.442   37.671   15.745   54.222   13.952   52.286   13.150 1.936310 19.17234 
1 1 1    1  -42    9 o   76.178   8.0073   71.291   13.775   61.288   20.379   79.707   18.691   66.408   13.836   78.690   10.633 -12.28191 17.44968 
1 1 1    1  -42   10 o   25.858   10.467   5.1393   9.6299   14.324   14.591  -1.9489   12.818   34.818   13.236   24.783   11.067 10.03557 17.25267 
1 1 1    1  -42   11 o   79.323   12.128   84.274   21.355   84.274   21.355   0.0000   0.0000   79.323   12.128  ?   ?  0.000000 12.12822 
1 1 1    1  -42   12 o   24.040   11.076  -6.4483   14.127  -6.4483   14.127   0.0000   0.0000   24.040   11.076  ?   ?  0.000000 11.07578 
1 1 1    1  -42   13 o   24.968   10.319   4.1478   9.6067   8.6819   15.329   1.2152   12.328   31.463   13.022   25.607   11.165 5.855785 17.15351 
1 1 1    1  -42   14 o   79.520   7.7975   78.410   14.032   75.822   21.112   80.458   18.781   73.623   12.983   78.010   10.790 -4.387077 16.88149 
1 1 1    1  -42   15 o   49.643   10.282   32.895   11.316   34.067   17.415   32.039   14.887   47.314   14.600   46.869   13.262 0.4452667 19.72444 
1 1 1    1  -42   16 o   21.956   10.075  -4.6400   11.525   0.0000   0.0000  -4.6400   11.525  ?   ?    21.956   10.075 0.000000 10.07479 
1 1 1    1  -42   17 o   33.104   11.339   14.778   10.362   15.774   16.391   14.114   13.373   34.921   13.816   33.156   12.655 1.764408 18.73599 
1 1 1    1  -42   18 o   28.252   10.852   9.1874   9.8762  -6.8224   15.770   19.518   12.668   24.609   11.463   36.834   12.539 -12.22520 16.98940 
1 1 1    1  -42   19 o   27.289   10.736   8.0634   9.8471  -8.7199   15.527   19.355   12.736   23.728   11.156   36.521   12.569 -12.79297 16.80572 
1 1 1    1  -42   20 o   33.822   10.423   15.890   8.8792   24.545   13.546   9.3699   11.757   40.200   12.941   28.987   11.624 11.21273 17.39503 
1 1 1    1  -42   21 o   16.358   7.6520  -5.2647   7.1475  -3.2710   14.680  -5.8841   8.1828   24.556   11.305   17.425   8.1629 7.130816 13.94422 
1 1 1    1  -42   22 o   45.270   14.775   35.364   17.622   35.364   17.622   0.0000   0.0000   45.270   14.775  ?   ?  0.000000 14.77489 
1 1 1    1  -42   23 o   22.569   10.671  -7.6126   14.568  -7.6126   14.568   0.0000   0.0000   22.569   10.671  ?   ?  0.000000 10.67068 
1 1 1    1  -41    0 f   57.593   7.6727   40.146   9.8785   64.386   15.725   24.344   12.697   72.118   9.7618   43.219   12.254 28.89923 15.66705 
1 1 1    1  -41    1 o   89.213   10.284   98.788   20.648   98.788   20.648   0.0000   0.0000   89.213   10.284  ?   ?  0.000000 10.28383 
1 1 1    1  -41    2 o   52.748   11.941   36.144   14.102   36.144   14.102   0.0000   0.0000   52.748   11.941  ?   ?  0.000000 11.94119 
1 1 1    1  -41    3 o   86.828   10.562   94.090   20.591   94.090   20.591   0.0000   0.0000   86.828   10.562  ?   ?  0.000000 10.56194 
1 1 1    1  -41    4 o   37.262   10.779   17.681   9.7298   9.1915   12.703   29.731   15.135   31.378   12.238   47.244   13.374 -15.86560 18.12784 
1 1 1    1  -41    5 o   67.771   7.7715   55.520   11.856   60.134   16.470   50.560   17.079   69.026   10.759   62.270   12.400 6.755367 16.41726 
1 1 1    1  -41    6 o   31.607   12.787   7.9236   14.365   0.0000   0.0000   7.9236   14.365  ?   ?    31.607   12.787 0.000000 12.78712 
1 1 1    1  -41    7 o   53.950   12.760   38.632   15.533   0.0000   0.0000   38.632   15.533  ?   ?    53.950   12.760 0.000000 12.76027 
1 1 1    1  -41    8 o   30.729   10.648   11.087   9.1475   6.4352   12.622   16.233   13.276   29.436   11.958   36.438   12.815 -7.002501 17.52735 
1 1 1    1  -41    9 o   51.776   9.9353   33.997   11.364   41.899   17.317   28.021   15.060   55.505   13.695   45.557   13.476 9.947910 19.21338 
1 1 1    1  -41   10 f   69.203   8.2032   58.583   12.761   53.876   19.560   62.071   16.838   62.814   13.947   69.678   10.898 -6.863647 17.69996 
1 1 1    1  -41   11 o   63.664   8.6818   50.163   12.341   53.208   18.994   47.940   16.234   62.458   13.648   60.177   12.186 2.281673 18.29690 
1 1 1    1  -41   12 o   67.738   13.274   62.166   19.876   62.166   19.876   0.0000   0.0000   67.738   13.274  ?   ?  0.000000 13.27434 
1 1 1    1  -41   13 o   75.988   12.336   76.808   20.753   76.808   20.753   0.0000   0.0000   75.988   12.336  ?   ?  0.000000 12.33638 
1 1 1    1  -41   14 o   37.205   11.338   18.336   10.543   29.147   16.444   10.790   13.738   45.300   14.221   32.237   12.681 13.06285 19.05348 
1 1 1    1  -41   15 o   73.970   12.649   74.456   20.680   74.456   20.680   0.0000   0.0000   73.970   12.649  ?   ?  0.000000 12.64940 
1 1 1    1  -41   16 o   18.195   8.5368  -7.5134   9.0081   5.2454   14.451 -15.6222   11.520   29.233   12.405   18.461   8.9276 10.77197 15.28357 
1 1 1    1  -41   17 o   37.413   13.086   19.185   13.832   0.0000   0.0000   19.185   13.832  ?   ?    37.413   13.086 0.000000 13.08613 
1 1 1    1  -41   18 o   36.279   11.311   18.013   10.421  -1.7822   16.286   31.737   13.561   27.104   12.257   47.262   12.373 -20.15793 17.41624 
1 1 1    1  -41   19 o   39.604   11.433   21.958   10.956   22.039   16.895   21.899   14.393   38.884   14.352   38.857   13.362 0.2693939E-01 19.60918 
1 1 1    1  -41   20 o   45.065   9.9606   27.407   10.016   30.873   17.489   25.715   12.218   44.214   14.732   42.241   12.036 1.972721 19.02341 
1 1 1    1  -41   21 o   26.486   10.300   7.6088   8.9782   36.663   16.381  -4.8667   10.734   48.557   13.968   20.866   9.6281 27.69101 16.96520 
1 1 1    1  -41   22 o   25.829   10.172   6.9972   8.8485   28.681   16.186  -2.2456   10.567   42.455   14.173   21.751   9.8508 20.70399 17.26018 
1 1 1    1  -41   23 o   43.618   12.986   29.417   13.949   29.417   13.949   0.0000   0.0000   43.618   12.986  ?   ?  0.000000 12.98617 
1 1 1    1  -41   24 o   12.896   6.3798 -14.1403   6.9758 -14.1403   6.9758   0.0000   0.0000   12.896   6.3798  ?   ?  0.000000 6.379845 
1 1 1    1  -40    0 o   38.254   8.8071   18.146   7.5635   25.611   11.972   13.188   9.7572   44.795   11.576   33.266   11.001 11.52875 15.96957 
1 1 1    1  -40    1 o   78.876   6.8149   73.658   12.202   76.289   18.791   71.739   16.045   78.525   10.718   76.803   9.3021 1.721191 14.19190 
1 1 1    1  -40    2 o   52.405   11.888   35.114   13.952   35.114   13.952   0.0000   0.0000   52.405   11.888  ?   ?  0.000000 11.88787 
1 1 1    1  -40    3 o   80.515   10.265   79.717   18.516   79.717   18.516   0.0000   0.0000   80.515   10.265  ?   ?  0.000000 10.26497 
1 1 1    1  -40    4 o   37.290   9.1669   17.327   7.7803   1.1177   12.378   27.913   10.003   26.600   11.390   47.391   9.5381 -20.79120 14.85625 
1 1 1    1  -40    6 o   29.432   10.432   9.5411   8.8114   9.9479   12.003   9.0658   12.976   31.708   12.016   31.731   12.371 -0.2238464E-01 17.24587 
1 1 1    1  -40    7 o   19.924   9.4042 -11.2999   11.226   0.0000   0.0000 -11.2999   11.226  ?   ?    19.924   9.4042 0.000000 9.404185 
1 1 1    1  -40    8 o   25.321   10.974   0.0000   11.761   0.0000   0.0000   0.0000   11.761  ?   ?    25.321   10.974 0.000000 10.97406 
1 1 1    1  -40    9 o   59.271   8.7951   43.043   11.589   37.133   15.939   49.670   16.878   53.054   13.167   62.016   12.307 -8.961258 18.02322 
1 1 1    1  -40   10 o  140.740   6.8679  234.732   22.092  240.547   32.447  229.708   30.162  139.771   10.197  137.055   9.6618 2.716568 14.04719 
1 1 1    1  -40   11 o   55.534   9.5821   38.480   11.758   37.578   18.157   39.132   15.431   52.511   14.571   54.552   12.594 -2.040230 19.25937 
1 1 1    1  -40   12 o   30.376   11.067   10.143   9.9956   20.424   15.884   3.4020   12.861   40.171   14.025   27.935   11.771 12.23534 18.31027 
1 1 1    1  -40   13 o   22.548   9.7501   0.1412   9.2415  -0.8257   14.744   0.7669   11.861   27.384   12.067   25.574   11.052 1.809860 16.36319 
1 1 1    1  -40   14 o   19.588   9.5092 -20.0280   13.397 -20.0280   13.397   0.0000   0.0000   19.588   9.5092  ?   ?  0.000000 9.509190 
1 1 1    1  -40   15 o   45.039   10.853   26.518   11.072   22.344   16.968   29.613   14.612   41.124   14.485   46.608   13.122 -5.484383 19.54527 
1 1 1    1  -40   16 o   49.241   10.356   31.437   11.318   27.258   17.467   34.463   14.860   44.201   14.723   50.204   12.857 -6.002831 19.54637 
1 1 1    1  -40   17 o   26.873   10.384   7.0413   9.0795   0.4302   12.953   13.428   12.731   26.018   11.392   33.581   12.447 -7.562471 16.87323 
1 1 1    1  -40   18 o   27.824   11.644   4.9584   12.451   0.0000   0.0000   4.9584   12.451  ?   ?    27.824   11.644 0.000000 11.64384 
1 1 1    1  -40   19 f   77.654   9.8346   77.628   17.115   0.0000   0.0000   77.628   17.115  ?   ?    77.654   9.8346 0.000000 9.834642 
1 1 1    1  -40   20 o   55.402   8.6776   39.126   10.660   17.805   18.422   49.857   13.070   37.143   14.662   62.088   9.4827 -24.94546 17.46126 
1 1 1    1  -40   21 o   24.353   9.7589   5.1697   8.2806   2.6969   16.103   6.0586   9.6549   28.613   12.609   26.041   10.502 2.571732 16.40988 
1 1 1    1  -40   22 o   19.342   8.3666   0.4791   6.8097  -7.7157   10.908   5.7134   8.7173   20.042   9.4003   24.988   10.013 -4.945356 13.73406 
1 1 1    1  -40   23 o   31.119   9.9103   12.986   7.9604 -10.9989   12.284   30.351   10.452   20.239   9.6353   47.353   9.9453 -27.11346 13.84734 
1 1 1    1  -40   24 o   47.906   12.963   34.707   14.580   34.707   14.580   0.0000   0.0000   47.906   12.963  ?   ?  0.000000 12.96312 
1 1 1    1  -40   25 o   19.007   8.9326  -7.0095   9.9344  -7.0095   9.9344   0.0000   0.0000   19.007   8.9326  ?   ?  0.000000 8.932645 
1 1 1    1  -39    0 o   87.255   6.6029   89.431   13.110   75.882   19.119  101.454   18.010   78.697   10.889   92.210   8.6199 -13.51306 13.88794 
1 1 1    1  -39    1 o   20.268   9.2702  -5.8827   9.6529  -5.8827   9.6529   0.0000   0.0000   20.268   9.2702  ?   ?  0.000000 9.270239 
1 1 1    1  -39    2 o   59.923   7.3471   42.723   9.8818   56.266   15.119   32.623   13.057   67.943   10.006   50.973   11.454 16.96983 15.20875 
1 1 1    1  -39    3 o   84.084   9.4144   85.160   17.836   0.0000   0.0000   85.160   17.836  ?   ?    84.084   9.4144 0.000000 9.414366 
1 1 1    1  -39    4 o   31.292   11.942   9.0191   11.907   9.0191   11.907   0.0000   0.0000   31.292   11.942  ?   ?  0.000000 11.94188 
1 1 1    1  -39    5 o  105.909   6.4476  131.482   15.580  150.374   23.066  115.631   21.128  112.122   9.0508   98.012   9.5233 14.10960 13.13809 
1 1 1    1  -39    6 o   76.166   7.0326   68.575   12.141   71.573   19.004   66.507   15.781   76.133   11.225   74.088   9.5107 2.044281 14.71231 
1 1 1    1  -39    7 o   52.666   9.6323   34.116   11.201   24.796   15.003   45.850   16.836   44.234   13.534   60.027   12.635 -15.79314 18.51520 
1 1 1    1  -39    8 o   86.302   9.9365   90.544   19.300   0.0000   0.0000   90.544   19.300  ?   ?    86.302   9.9365 0.000000 9.936511 
1 1 1    1  -39    9 o   47.886   13.028   29.554   14.679   0.0000   0.0000   29.554   14.679  ?   ?    47.886   13.028 0.000000 13.02779 
1 1 1    1  -39   10 o   37.331   10.694   17.419   9.6201   26.503   13.559   8.2097   13.651   45.425   12.587   31.777   12.597 13.64770 17.80758 
1 1 1    1  -39   11 o   37.080   10.659   17.225   9.5423   13.407   13.526   21.008   13.464   35.056   12.858   40.804   12.876 -5.747551 18.19666 
1 1 1    1  -39   12 o  111.476   10.647  153.156   26.879  153.156   26.879   0.0000   0.0000  111.476   10.647  ?   ?  0.000000 10.64718 
1 1 1    1  -39   13 o   96.084   7.2351  109.880   15.819   97.607   23.670  119.787   21.267   87.717   12.092   99.072   9.4793 -11.35533 15.36493 
1 1 1    1  -39   14 o   61.811   8.9835   46.958   12.357   26.507   19.070   61.759   16.224   44.978   15.383   70.309   10.377 -25.33090 18.55604 
1 1 1    1  -39   15 o   99.294   11.122  124.087   24.882  124.087   24.882   0.0000   0.0000   99.294   11.122  ?   ?  0.000000 11.12187 
1 1 1    1  -39   16 f   55.818   14.513   42.918   18.742   42.918   18.742   0.0000   0.0000   55.818   14.513  ?   ?  0.000000 14.51344 
1 1 1    1  -39   17 o   52.704   9.3441   34.918   10.876   25.267   17.942   40.525   13.676   43.354   14.918   55.967   11.051 -12.61359 18.56553 
1 1 1    1  -39   18 o   39.541   10.323   20.302   9.4558   25.958   16.984   17.761   11.383   43.520   14.518   36.993   11.858 6.527512 18.74567 
1 1 1    1  -39   19 o   53.695   10.894   37.733   12.951   0.0000   0.0000   37.733   12.951  ?   ?    53.695   10.894 0.000000 10.89430 
1 1 1    1  -39   20 o   21.031   8.9360   1.2501   7.5149   0.0000   0.0000   1.2501   7.5149  ?   ?    21.031   8.9360 0.000000 8.936001 
1 1 1    1  -39   21 o   46.120   9.1342   27.389   9.3157   40.996   14.301   17.359   12.278   54.949   11.711   36.098   12.343 18.85126 17.01493 
1 1 1    1  -39   22 o   16.866   7.7783  -4.3378   6.9910   16.476   10.890 -18.9276   9.1178   35.031   11.624   14.728   7.2874 20.30300 13.71925 
1 1 1    1  -39   23 o   38.355   9.3971   19.509   8.1965   22.940   13.450   17.482   10.338   39.886   12.899   35.693   11.285 4.192894 17.13918 
1 1 1    1  -39   24 o   56.828   12.455   46.344   15.776   46.344   15.776   0.0000   0.0000   56.828   12.455  ?   ?  0.000000 12.45454 
1 1 1    1  -39   25 o   27.730   11.496   6.8844   11.974   6.8844   11.974   0.0000   0.0000   27.730   11.496  ?   ?  0.000000 11.49633 
1 1 1    1  -39   26 f   41.640   12.969   26.427   13.705   26.427   13.705   0.0000   0.0000   41.640   12.969  ?   ?  0.000000 12.96934 
1 1 1    1  -38    0 o  115.780   9.4349  159.387   24.825  159.387   24.825   0.0000   0.0000  115.780   9.4349  ?   ?  0.000000 9.434858 
1 1 1    1  -38    1 o   53.311   8.0686   34.006   9.5529   15.449   14.140   49.587   12.957   37.448   13.220   64.295   9.0401 -26.84717 16.01560 
1 1 1    1  -38    2 o  100.897   9.0377  120.855   20.683   0.0000   0.0000  120.855   20.683  ?   ?   100.897   9.0377 0.000000 9.037688 
1 1 1    1  -38    3 o  197.376   7.0985  454.906   32.067  448.000   46.596  461.118   44.197  193.750   10.530  197.084   9.8132 -3.333969 14.39405 
1 1 1    1  -38    4 o  109.037   6.5354  138.787   16.261  136.764   23.748  140.572   22.312  107.049   9.7853  108.859   9.0218 -1.809799 13.30954 
1 1 1    1  -38    5 f  189.637   10.246  428.736   44.378  428.736   44.378   0.0000   0.0000  189.637   10.246  ?   ?  0.000000 10.24611 
1 1 1    1  -38    6 f   98.061   6.7345  112.544   15.047  124.474   21.782  101.655   20.811  102.182   9.4042   92.016   10.028 10.16582 13.74742 
1 1 1    1  -38    7 o  103.454   6.6685  125.220   15.731  119.948   22.854  129.968   21.686   99.939   10.114  104.489   9.1454 -4.549919 13.63601 
1 1 1    1  -38    8 o  122.607   6.7780  175.902   18.977  168.582   26.721  183.350   26.955  118.652   9.9144  123.953   9.5596 -5.300812 13.77250 
1 1 1    1  -38    9 o   86.480   7.0708   88.014   13.896   89.687   19.802   86.391   19.504   86.114   10.230   84.475   10.283 1.638702 14.50546 
1 1 1    1  -38   10 o   52.431   12.976   35.014   15.511   0.0000   0.0000   35.014   15.511  ?   ?    52.431   12.976 0.000000 12.97568 
1 1 1    1  -38   11 o   98.713   6.9168  114.628   15.553  102.305   22.263  126.377   21.738   91.551   10.816  102.622   9.3425 -11.07100 14.29238 
1 1 1    1  -38   12 o   66.474   8.1229   52.940   12.122   39.311   17.166   66.496   17.120   55.138   13.653   73.662   10.429 -18.52412 17.18065 
1 1 1    1  -38   13 o   92.003   7.4289  100.327   15.535  108.691   23.414   93.748   20.764   93.970   11.082   87.468   10.570 6.501091 15.31404 
1 1 1    1  -38   14 o   34.346   11.543   13.962   10.735   15.537   17.050   12.927   13.817   38.166   14.353   34.942   12.964 3.223942 19.34067 
1 1 1    1  -38   15 o   56.984   9.7291   40.157   12.253   46.742   18.799   35.293   16.158   59.552   14.006   51.885   13.468 7.667046 19.43116 
1 1 1    1  -38   16 o   37.521   13.267   16.707   14.245   16.707   14.245   0.0000   0.0000   37.521   13.267  ?   ?  0.000000 13.26713 
1 1 1    1  -38   17 o   28.209   12.435  -1.2362   15.669  -1.2362   15.669   0.0000   0.0000   28.209   12.435  ?   ?  0.000000 12.43462 
1 1 1    1  -38   18 o   26.362   9.9559   6.7530   8.2237  -2.0830   16.121   9.8610   9.5612   28.116   12.492   29.919   10.835 -1.803251 16.53630 
1 1 1    1  -38   19 o   42.503   9.6963   23.013   9.2380   27.796   14.935   20.049   11.757   45.397   13.418   39.233   11.976 6.164501 17.98515 
1 1 1    1  -38   20 o  118.179   6.5710  166.470   17.732  190.723   25.781  144.698   24.427  124.378   9.1051  107.461   10.032 16.91680 13.54755 
1 1 1    1  -38   21 o   13.317   6.5630 -14.5013   7.1386   0.0000   0.0000 -14.5013   7.1386  ?   ?    13.317   6.5630 0.000000 6.562968 
1 1 1    1  -38   22 o   77.976   6.9882   73.670   12.359   86.541   18.243   62.750   16.803   82.485   9.8417   69.325   10.935 13.15993 14.71176 
1 1 1    1  -38   23 o   26.583   11.208   3.9730   11.672   3.9730   11.672   0.0000   0.0000   26.583   11.208  ?   ?  0.000000 11.20809 
1 1 1    1  -38   24 o   53.323   8.4424   36.078   9.9767   36.578   14.934   35.675   13.408   50.664   12.843   50.844   11.740 -0.1797676 17.40037 
1 1 1    1  -38   25 o   76.645   7.1017   72.432   12.336   53.190   18.173   88.875   16.800   60.333   13.480   83.323   8.9343 -22.99057 16.17173 
1 1 1    1  -38   26 o   69.578   6.8988   59.830   10.859   77.435   15.913   44.488   14.855   77.205   9.1700   56.047   11.929 21.15840 15.04590 
1 1 1    1  -38   27 o   84.911   10.630   98.047   20.239   98.047   20.239   0.0000   0.0000   84.911   10.630  ?   ?  0.000000 10.62984 
1 1 1    1  -38   28 o   51.552   12.811   40.008   15.073   40.008   15.073   0.0000   0.0000   51.552   12.811  ?   ?  0.000000 12.81053 
1 1 1    1  -37    0 o   75.070   9.5954   67.168   16.136   0.0000   0.0000   67.168   16.136  ?   ?    75.070   9.5954 0.000000 9.595354 
1 1 1    1  -37    1 o  125.307   8.8161  184.527   25.163   0.0000   0.0000  184.527   25.163  ?   ?   125.307   8.8161 0.000000 8.816054 
1 1 1    1  -37    2 o  221.907   7.3921  573.185   37.552  592.160   54.377  555.886   51.921  223.745   10.632  216.868   10.474 6.876678 14.92484 
1 1 1    1  -37    3 f  223.724   7.4621  582.808   38.218  547.904   55.169  615.013   52.993  214.796   11.243  228.329   10.149 -13.53357 15.14657 
1 1 1    1  -37    4 o  172.013   6.7639  343.822   26.620  337.519   38.710  349.476   36.666  169.058   10.033  172.384   9.3129 -3.326355 13.68929 
1 1 1    1  -37    5 o   30.007   10.416   9.6688   8.7547   11.409   14.794   8.7309   10.860   35.288   13.347   30.697   11.473 4.591362 17.60078 
1 1 1    1  -37    6 o   72.370   11.317   63.487   18.161   63.487   18.161   0.0000   0.0000   72.370   11.317  ?   ?  0.000000 11.31719 
1 1 1    1  -37    7 o   66.476   11.818   54.067   17.350   54.067   17.350   0.0000   0.0000   66.476   11.818  ?   ?  0.000000 11.81832 
1 1 1    1  -37    8 o   25.567   10.146   4.3718   8.8644   14.423   13.187  -3.9151   11.973   36.386   12.773   24.121   10.738 12.26497 16.68735 
1 1 1    1  -37    9 o   48.877   9.7259   29.108   10.514   32.155   15.021   26.181   14.722   50.716   12.894   45.951   13.249 4.765079 18.48767 
1 1 1    1  -37   10 o   65.946   8.0767   51.616   11.956   64.409   17.104   39.394   16.718   72.984   10.527   55.997   13.234 16.98740 16.91018 
1 1 1    1  -37   11 o   43.219   13.311   22.931   14.483   0.0000   0.0000   22.931   14.483  ?   ?    43.219   13.311 0.000000 13.31058 
1 1 1    1  -37   12 o   22.346   10.288  -8.3538   12.154   0.0000   0.0000  -8.3538   12.154  ?   ?    22.346   10.288 0.000000 10.28751 
1 1 1    1  -37   13 o   31.307   10.939   10.728   9.6634   16.910   13.697   4.6025   13.635   38.190   13.038   29.976   12.332 8.213867 17.94603 
1 1 1    1  -37   14 o   69.794   8.6694   58.416   13.573   68.851   20.876   50.776   17.864   74.130   12.744   63.445   12.725 10.68440 18.00959 
1 1 1    1  -37   15 o  100.647   7.3144  119.572   16.761  115.737   24.982  122.711   22.604   97.026   11.452  100.774   9.9124 -3.748489 15.14615 
1 1 1    1  -37   16 o   20.187   8.7678  -0.7226   7.5403 -17.1284   16.326   3.7260   8.5014   23.691   11.229   24.450   9.8566 -0.7594032 14.94129 
1 1 1    1  -37   17 o   40.281   10.570   20.433   9.8809   37.883   17.982   12.886   11.826   53.590   14.351   33.913   12.079 19.67680 18.75776 
1 1 1    1  -37   18 o   90.907   11.673  103.553   23.765  103.553   23.765   0.0000   0.0000   90.907   11.673  ?   ?  0.000000 11.67253 
1 1 1    1  -37   19 o  104.302   6.3136  128.347   15.026  131.134   21.877  125.858   20.673  103.748   9.2968  101.848   8.9451 1.900276 12.90137 
1 1 1    1  -37   20 o   84.255   6.7941   84.527   13.012   77.991   19.161   90.120   17.725   78.664   10.920   85.748   9.1586 -7.084053 14.25186 
1 1 1    1  -37   21 o   18.797   8.3569  -1.9431   7.2264   8.8572   11.534  -8.9217   9.2716   30.246   11.699   18.233   8.5877 12.01249 14.51251 
1 1 1    1  -37   23 o   27.368   9.8093   8.4563   7.8121   21.129   12.172  -0.4193   10.187   39.770   12.195   23.075   10.103 16.69570 15.83608 
1 1 1    1  -37   24 o   43.584   8.8092   24.195   8.4985   27.030   11.973   21.318   12.065   44.726   11.586   39.660   12.137 5.066399 16.77880 
1 1 1    1  -37   25 o   61.369   7.4089   46.416   10.213   45.154   14.427   47.683   14.458   58.032   11.251   59.911   10.930 -1.878952 15.68557 
1 1 1    1  -37   26 o   77.231   6.8914   72.948   12.073   80.550   18.211   66.986   16.126   78.218   10.415   71.513   10.119 6.705521 14.52096 
1 1 1    1  -37   27 o   34.993   10.050   16.540   8.4866   19.452   12.931   14.337   11.248   37.042   12.667   32.912   11.773 4.129845 17.29379 
1 1 1    1  -37   28 o   41.625   12.046   25.154   12.149   25.154   12.149   0.0000   0.0000   41.625   12.046  ?   ?  0.000000 12.04641 
1 1 1    1  -37   29 o   66.794   11.802   63.348   17.410   63.348   17.410   0.0000   0.0000   66.794   11.802  ?   ?  0.000000 11.80161 
1 1 1    1  -36    0 o   94.170   8.7469  104.108   18.667   0.0000   0.0000  104.108   18.667  ?   ?    94.170   8.7469 0.000000 8.746911 
1 1 1    1  -36    1 o   59.912   10.500   43.229   13.895   0.0000   0.0000   43.229   13.895  ?   ?    59.912   10.500 0.000000 10.49972 
1 1 1    1  -36    2 o  162.184   6.7071  304.828   24.883  329.076   36.389  283.531   34.103  167.613   9.5092  155.508   9.6132 12.10567 13.52177 
1 1 1    1  -36    3 o  109.013   6.4230  137.858   15.980  130.412   23.791  143.978   21.571  105.128   9.9919  110.916   8.5494 -5.788147 13.15030 
1 1 1    1  -36    4 o   87.570   6.7321   89.249   13.411  113.690   20.062   69.504   18.032   98.363   8.9964   76.294   10.595 22.06913 13.89958 
1 1 1    1  -36    5 o  200.875   7.0965  468.097   32.628  491.062   46.959  446.663   45.367  204.537   10.046  194.986   10.185 9.551468 14.30542 
1 1 1    1  -36    6 o   95.511   6.8497  106.168   14.898   94.721   21.678  116.413   20.509   89.159   10.828   99.484   9.0930 -10.32438 14.13954 
1 1 1    1  -36    7 o   87.061   10.511   90.233   20.554   90.233   20.554   0.0000   0.0000   87.061   10.511  ?   ?  0.000000 10.51070 
1 1 1    1  -36    8 o  177.099   9.9485  368.888   40.227  368.888   40.227   0.0000   0.0000  177.099   9.9485  ?   ?  0.000000 9.948489 
1 1 1    1  -36    9 o   66.925   7.7791   52.758   11.713   39.109   16.818   65.612   16.322   56.160   13.274   74.194   9.8384 -18.03380 16.52286 
1 1 1    1  -36   10 o   41.089   10.279   20.631   9.6569   30.273   13.828   11.453   13.492   49.509   12.251   34.538   12.811 14.97091 17.72624 
1 1 1    1  -36   11 o   73.411   7.2368   63.216   12.021   70.487   17.928   57.278   16.202   76.656   10.476   68.939   10.590 7.717705 14.89607 
1 1 1    1  -36   12 o   53.682   13.030   35.928   15.871   0.0000   0.0000   35.928   15.871  ?   ?    53.682   13.030 0.000000 13.03004 
1 1 1    1  -36   13 o  103.392   9.2076  126.612   21.596   0.0000   0.0000  126.612   21.596  ?   ?   103.392   9.2076 0.000000 9.207642 
1 1 1    1  -36   14 o  134.697   6.7635  211.605   20.818  202.334   29.728  220.526   29.162  130.373   10.024  136.446   9.3800 -6.073502 13.72795 
1 1 1    1  -36   15 o   43.827   9.7276   23.598   9.5182   12.685   15.635   30.024   11.998   36.334   13.726   49.245   10.914 -12.91118 17.53680 
1 1 1    1  -36   16 o   65.555   8.0912   51.218   11.902   48.260   20.373   52.751   14.664   61.235   14.700   65.899   10.022 -4.664402 17.79141 
1 1 1    1  -36   17 o   85.740   6.9971   86.578   13.634   77.223   22.743   91.826   17.033   78.386   13.120   87.742   8.5777 -9.356590 15.67501 
1 1 1    1  -36   18 o   18.297   8.0623  -1.5624   6.5811  -1.9941   9.3056  -1.1304   9.3085   21.730   9.5805   22.216   9.6939 -0.4854164 13.62929 
1 1 1    1  -36   19 o   18.062   8.4556  -8.0723   8.7553  -8.0723   8.7553   0.0000   0.0000   18.062   8.4556  ?   ?  0.000000 8.455590 
1 1 1    1  -36   20 o   96.776   6.5206  110.430   14.382  118.039   20.467  103.009   20.212   98.775   9.1426   91.898   9.7426 6.876999 13.36061 
1 1 1    1  -36   21 o   44.625   13.179   26.036   14.413   26.036   14.413   0.0000   0.0000   44.625   13.179  ?   ?  0.000000 13.17895 
1 1 1    1  -36   22 o   83.940   6.7157   83.824   12.815   84.043   18.090   83.603   18.157   82.430   9.7623   82.168   9.8344 0.2614822 13.85711 
1 1 1    1  -36   23 o   77.758   9.9793   75.597   17.379   0.0000   0.0000   75.597   17.379  ?   ?    77.758   9.9793 0.000000 9.979261 
1 1 1    1  -36   25 o   59.628   8.0081   43.862   10.670   37.649   15.613   49.306   14.616   52.280   13.065   61.663   10.729 -9.383053 16.90569 
1 1 1    1  -36   26 f   31.001   9.8426   12.241   7.8570   29.454   12.760   1.7291   9.9714   46.420   11.928   23.892   10.226 22.52833 15.71136 
1 1 1    1  -36   27 o   40.344   9.3690   21.289   8.4985   10.225   11.859   32.971   12.185   30.514   11.846   49.419   11.035 -18.90494 16.18950 
1 1 1    1  -36   28 o   63.244   7.7555   50.056   11.009   49.005   16.176   50.963   15.026   59.001   12.356   61.299   11.101 -2.298321 16.61091 
1 1 1    1  -36   29 o   70.461   10.546   66.840   16.511   66.840   16.511   0.0000   0.0000   70.461   10.546  ?   ?  0.000000 10.54570 
1 1 1    1  -36   30 o   16.148   7.8790 -14.7167   9.5251 -14.7167   9.5251   0.0000   0.0000   16.148   7.8790  ?   ?  0.000000 7.879046 
1 1 1    1  -35    0 o   62.612   7.5965   46.011   10.681   26.857   16.542   59.706   13.987   47.287   14.157   71.206   8.7527 -23.91933 16.64409 
1 1 1    1  -35    1 o  124.393   9.4280  180.968   26.685  180.968   26.685   0.0000   0.0000  124.393   9.4280  ?   ?  0.000000 9.428042 
1 1 1    1  -35    2 o   43.088   11.064   22.530   10.985   0.0000   0.0000   22.530   10.985  ?   ?    43.088   11.064 0.000000 11.06431 
1 1 1    1  -35    3 o   65.410   11.120   51.363   16.079   51.363   16.079   0.0000   0.0000   65.410   11.120  ?   ?  0.000000 11.12050 
1 1 1    1  -35    4 o   87.311   6.8759   88.616   13.651   82.343   20.247   93.844   18.485   83.262   10.867   89.400   9.1484 -6.138031 14.20500 
1 1 1    1  -35    5 o  115.366   6.4795  154.140   17.068  130.885   24.470  176.172   23.817  105.430   10.254  122.922   8.5046 -17.49159 13.32181 
1 1 1    1  -35    6 o   39.140   9.8521   18.548   8.8323   14.550   12.086   23.131   12.939   36.274   12.249   43.732   12.361 -7.457676 17.40154 
1 1 1    1  -35    7 o  167.749   6.7087  325.686   25.746  301.826   36.775  348.626   36.058  160.511   10.044  172.865   9.1314 -12.35411 13.57475 
1 1 1    1  -35    8 o  103.762   9.3877  126.411   22.089  126.411   22.089   0.0000   0.0000  103.762   9.3877  ?   ?  0.000000 9.387654 
1 1 1    1  -35    9 o  118.933   9.0179  165.587   24.404  165.587   24.404   0.0000   0.0000  118.933   9.0179  ?   ?  0.000000 9.017855 
1 1 1    1  -35   10 o  109.671   6.5437  139.544   16.377  138.147   23.171  140.939   23.151  108.426   9.4151  109.554   9.3059 -1.128601 13.23801 
1 1 1    1  -35   11 o   57.895   8.1041   39.682   10.462   60.087   14.396   16.851   15.229   71.247   9.0159   39.391   13.734 31.85633 16.42891 
1 1 1    1  -35   12 o  122.409   6.6221  173.959   18.513  165.448   25.893  182.862   26.481  118.534   9.6111  124.746   9.3275 -6.212013 13.39310 
1 1 1    1  -35   13 f  111.298   9.7147  146.255   24.538   0.0000   0.0000  146.255   24.538  ?   ?   111.298   9.7147 0.000000 9.714702 
1 1 1    1  -35   14 o   35.164   11.703   14.041   11.038   0.0000   0.0000   14.041   11.038  ?   ?    35.164   11.703 0.000000 11.70318 
1 1 1    1  -35   15 o   41.481   9.6951   21.020   9.0530   12.005   13.757   27.906   12.023   35.015   12.946   47.603   11.205 -12.58762 17.12160 
1 1 1    1  -35   16 o  113.174   6.5678  149.223   16.967  145.572   24.858  152.407   23.215  110.648   9.9046  113.589   8.9884 -2.941101 13.37503 
1 1 1    1  -35   17 o   56.375   8.4958   38.076   10.639   55.441   15.976   24.240   14.261   67.541   10.672   44.271   13.118 23.27036 16.91121 
1 1 1    1  -35   18 o   23.450   9.0665   4.3695   6.9253   10.918   10.463  -0.7368   9.2388   31.977   11.364   22.474   9.7332 9.503395 14.96254 
1 1 1    1  -35   19 o   13.838   6.6801  -9.8351   6.3799   0.7898   8.5938 -22.8805   9.5225   22.590   9.5755   14.686   7.2978 7.904802 12.03938 
1 1 1    1  -35   20 o  123.710   9.3679  183.527   26.370  183.527   26.370   0.0000   0.0000  123.710   9.3679  ?   ?  0.000000 9.367911 
1 1 1    1  -35   21 o  188.595   10.173  430.716   43.819  430.716   43.819   0.0000   0.0000  188.595   10.173  ?   ?  0.000000 10.17293 
1 1 1    1  -35   22 o   83.886   9.9745   86.244   18.806   0.0000   0.0000   86.244   18.806  ?   ?    83.886   9.9745 0.000000 9.974507 
1 1 1    1  -35   23 o   55.208   8.4230   37.244   10.323   20.324   15.142   51.937   14.111   40.286   13.709   64.734   9.8161 -24.44782 16.86105 
1 1 1    1  -35   24 o   55.678   11.652   40.149   14.395   0.0000   0.0000   40.149   14.395  ?   ?    55.678   11.652 0.000000 11.65249 
1 1 1    1  -35   25 o   34.964   11.339   15.423   10.388   0.0000   0.0000   15.423   10.388  ?   ?    34.964   11.339 0.000000 11.33877 
1 1 1    1  -35   26 o   77.560   6.8399   72.324   12.037   57.598   17.935   84.394   16.237   65.834   12.337   82.686   8.6961 -16.85236 15.09380 
1 1 1    1  -35   27 o   61.861   7.9425   47.242   11.004   44.121   15.999   50.045   15.159   56.844   12.608   61.716   11.124 -4.872036 16.81337 
1 1 1    1  -35   28 o   60.406   7.5246   45.045   10.195   55.683   14.089   33.353   14.770   65.861   9.6147   48.558   13.008 17.30243 16.17541 
1 1 1    1  -35   29 o   30.319   10.160   11.766   8.3164   12.519   12.449   11.160   11.176   32.185   12.228   30.727   11.606 1.458078 16.85859 
1 1 1    1  -35   30 o   41.763   11.958   24.880   12.032   24.880   12.032   0.0000   0.0000   41.763   11.958  ?   ?  0.000000 11.95777 
1 1 1    1  -35   31 o   33.404   12.335   15.105   12.483   15.105   12.483   0.0000   0.0000   33.404   12.335  ?   ?  0.000000 12.33522 
1 1 1    1  -34    0 o  271.561   8.0523  853.933   50.073  902.289   71.826  808.209   69.844  277.799   11.302  262.743   11.624 15.05524 16.21317 
1 1 1    1  -34    1 f  126.849   6.3986  185.985   18.547  183.787   27.209  187.893   25.347  125.460   9.5317  127.041   8.7570 -1.581009 12.94371 
1 1 1    1  -34    2 o  185.041   6.8455  395.656   28.988  368.200   41.839  421.006   40.202  177.579   10.322  190.262   9.2448 -12.68213 13.85674 
1 1 1    1  -34    3 o  123.700   8.8747  178.282   24.999   0.0000   0.0000  178.282   24.999  ?   ?   123.700   8.8747 0.000000 8.874749 
1 1 1    1  -34    4 o  168.604   9.3398  331.008   35.959   0.0000   0.0000  331.008   35.959  ?   ?   168.604   9.3398 0.000000 9.339846 
1 1 1    1  -34    5 o   54.486   8.1945   35.112   9.9189   25.242   13.791   45.690   14.276   45.691   12.707   61.824   10.445 -16.13305 16.44840 
1 1 1    1  -34    6 o  286.962   8.3625  954.779   54.954  909.133   78.434  998.792   77.018  278.153   12.331  292.018   11.528 -13.86514 16.88023 
1 1 1    1  -34    7 o  190.292   6.9426  418.746   30.235  362.596   43.191  472.707   42.341  175.955   10.759  201.543   9.1883 -25.58812 14.14846 
1 1 1    1  -34    8 o   76.519   6.9989   68.196   12.141   76.757   16.984   59.250   17.363   80.747   9.3478   70.388   11.130 10.35954 14.53465 
1 1 1    1  -34    9 o  158.047   6.6353  288.926   23.987  246.203   34.160  330.480   33.690  144.911   10.351  168.501   8.7517 -23.58989 13.55509 
1 1 1    1  -34   10 o   67.115   10.659   53.863   15.852   53.863   15.852   0.0000   0.0000   67.115   10.659  ?   ?  0.000000 10.65913 
1 1 1    1  -34   11 o   32.832   12.022   10.377   11.815   10.377   11.815   0.0000   0.0000   32.832   12.022  ?   ?  0.000000 12.02161 
1 1 1    1  -34   12 o   54.577   8.7997   35.472   10.635   23.512   14.552   49.185   15.582   44.271   13.284   63.934   11.030 -19.66356 17.26614 
1 1 1    1  -34   13 o   59.119   7.6811   41.177   10.164   35.236   15.012   46.207   13.811   53.610   12.454   62.142   10.037 -8.531200 15.99493 
1 1 1    1  -34   14 o  132.546   6.2925  203.477   19.066  181.189   27.374  224.473   26.569  124.166   9.6938  138.686   8.3962 -14.52084 12.82447 
1 1 1    1  -34   15 o  127.107   8.8222  189.297   25.547   0.0000   0.0000  189.297   25.547  ?   ?   127.107   8.8222 0.000000 8.822214 
1 1 1    1  -34   16 o  103.241   6.4620  123.888   15.217  103.135   21.335  145.380   21.711   93.180   10.152  111.310   8.5743 -18.13052 13.28814 
1 1 1    1  -34   17 o  131.382   6.4569  200.503   19.388  175.611   27.371  225.567   27.466  121.841   9.8843  138.648   8.6850 -16.80679 13.15786 
1 1 1    1  -34   18 o  160.744   6.6681  300.512   24.518  269.822   34.825  330.674   34.525  150.874   10.128  167.645   9.0166 -16.77087 13.55976 
1 1 1    1  -34   19 o   55.883   11.640   38.618   14.427   38.618   14.427   0.0000   0.0000   55.883   11.640  ?   ?  0.000000 11.64029 
1 1 1    1  -34   20 o   92.679   6.4917  100.438   13.705   83.339   19.901  115.861   18.901   82.945   10.716   98.935   8.4135 -15.98980 13.62451 
1 1 1    1  -34   22 o  104.573   9.8622  132.088   23.363  132.088   23.363   0.0000   0.0000  104.573   9.8622  ?   ?  0.000000 9.862242 
1 1 1    1  -34   23 o   57.521   8.4078   40.070   10.759   64.244   15.754   18.940   14.729   72.523   9.7205   39.591   13.520 32.93182 16.65163 
1 1 1    1  -34   24 o   52.517   8.2885   33.593   9.6480   24.705   13.327   43.381   13.985   43.749   12.604   58.772   10.777 -15.02283 16.58299 
1 1 1    1  -34   25 o   57.474   10.554   41.702   13.393   0.0000   0.0000   41.702   13.393  ?   ?    57.474   10.554 0.000000 10.55408 
1 1 1    1  -34   26 o   19.107   8.8988  -7.4898   9.4963   0.0000   0.0000  -7.4898   9.4963  ?   ?    19.107   8.8988 0.000000 8.898821 
1 1 1    1  -34   27 o   32.459   10.257   13.223   8.5410   6.4084   12.577   19.055   11.635   29.210   11.910   38.209   11.957 -8.999037 16.87714 
1 1 1    1  -34   28 o   26.055   9.4893   7.4041   7.3473  -4.3435   12.126   14.219   9.2357   23.181   10.520   33.381   10.680 -10.19984 14.99061 
1 1 1    1  -34   29 o   44.001   9.5807   25.142   9.3895   23.298   13.771   26.744   12.836   40.964   13.033   44.027   12.264 -3.063568 17.89646 
1 1 1    1  -34   30 f   56.135   7.9620   39.469   9.9589   47.160   15.368   33.901   13.076   58.686   11.832   49.626   11.688 9.059818 16.63151 
1 1 1    1  -34   31 o   26.387   11.131   4.5033   11.523   4.5033   11.523   0.0000   0.0000   26.387   11.131  ?   ?  0.000000 11.13149 
1 1 1    1  -34   32 o   28.210   10.849   9.1173   9.8790   9.1173   9.8790   0.0000   0.0000   28.210   10.849  ?   ?  0.000000 10.84925 
1 1 1    1  -33    0 f  135.033   9.0870  212.057   27.965  212.057   27.965   0.0000   0.0000  135.033   9.0870  ?   ?  0.000000 9.086960 
1 1 1    1  -33    1 o  155.563   6.4475  279.285   22.943  308.951   33.405  252.794   31.566  163.126   8.9673  147.415   9.3896 15.71069 12.98372 
1 1 1    1  -33    2 o  213.058   7.1411  524.194   34.829  508.639   50.003  538.853   48.542  208.980   10.471  215.303   9.8610 -6.322342 14.38322 
1 1 1    1  -33    3 o   61.641   7.6457   44.528   10.573   37.158   15.288   51.284   14.637   55.354   12.360   65.755   10.027 -10.40072 15.91610 
1 1 1    1  -33    4 f   87.235   9.3191   89.157   18.348   0.0000   0.0000   89.157   18.348  ?   ?    87.235   9.3191 0.000000 9.319102 
1 1 1    1  -33    5 o  141.377   9.2268  232.572   29.740   0.0000   0.0000  232.572   29.740  ?   ?   141.377   9.2268 0.000000 9.226761 
1 1 1    1  -33    6 o   97.769   6.4824  110.647   14.447   97.559   20.489  123.590   20.374   91.140   9.9687  102.967   8.7131 -11.82677 13.23985 
1 1 1    1  -33    7 o  122.729   6.3627  174.052   17.840  188.252   25.449  160.331   25.017  127.201   8.7813  117.212   9.3886 9.988770 12.85523 
1 1 1    1  -33    8 o   66.822   7.3198   52.164   11.030   55.532   15.328   48.547   15.884   68.427   10.072   63.616   11.306 4.810875 15.14184 
1 1 1    1  -33    9 o   75.850   7.0574   66.974   12.131   53.808   16.956   80.779   17.362   67.005   11.450   82.941   9.2909 -15.93597 14.74498 
1 1 1    1  -33   10 o  115.574   6.4696  154.525   17.073  152.027   24.165  157.016   24.123  114.069   9.3224  115.978   9.1473 -1.908676 13.06060 
1 1 1    1  -33   11 o  169.055   9.6161  333.287   37.113  333.287   37.113   0.0000   0.0000  169.055   9.6161  ?   ?  0.000000 9.616092 
1 1 1    1  -33   12 o  110.170   9.3107  142.030   23.295  142.030   23.295   0.0000   0.0000  110.170   9.3107  ?   ?  0.000000 9.310684 
1 1 1    1  -33   13 o  102.221   6.2073  120.991   14.477  134.453   21.890  110.524   19.302  107.210   8.9892   97.185   8.7574 10.02428 12.54981 
1 1 1    1  -33   14 o   63.595   10.790   48.550   15.168   0.0000   0.0000   48.550   15.168  ?   ?    63.595   10.790 0.000000 10.78951 
1 1 1    1  -33   15 o  120.503   6.3914  168.184   17.593  148.781   24.823  187.765   24.937  112.537   9.7171  126.821   8.6287 -14.28408 12.99526 
1 1 1    1  -33   16 o  102.045   9.2729  122.340   21.456   0.0000   0.0000  122.340   21.456  ?   ?   102.045   9.2729 0.000000 9.272904 
1 1 1    1  -33   17 o  117.132   9.1621  161.016   24.406   0.0000   0.0000  161.016   24.406  ?   ?   117.132   9.1621 0.000000 9.162125 
1 1 1    1  -33   18 o   86.171   9.4093   87.861   18.286   87.861   18.286   0.0000   0.0000   86.171   9.4093  ?   ?  0.000000 9.409326 
1 1 1    1  -33   19 o   70.540   7.6328   58.540   12.147   65.307   17.907   52.773   16.531   73.622   10.942   65.914   11.349 7.707855 15.76529 
1 1 1    1  -33   20 o  181.441   9.6499  388.519   39.994   0.0000   0.0000  388.519   39.994  ?   ?   181.441   9.6499 0.000000 9.649948 
1 1 1    1  -33   21 f   70.748   7.6930   59.125   12.276   84.186   17.987   37.274   16.796   83.981   9.5102   54.397   13.526 29.58398 16.53495 
1 1 1    1  -33   22 o   51.114   13.120   33.029   15.451   33.029   15.451   0.0000   0.0000   51.114   13.120  ?   ?  0.000000 13.12024 
1 1 1    1  -33   23 o   53.181   11.634   35.463   13.788   35.463   13.788   0.0000   0.0000   53.181   11.634  ?   ?  0.000000 11.63372 
1 1 1    1  -33   24 o   83.899   7.0810   83.212   13.492   93.262   19.534   74.043   18.658   87.643   9.8953   77.576   10.782 10.06622 14.63471 
1 1 1    1  -33   25 o   64.743   7.4285   50.099   10.826   45.809   16.506   53.337   14.342   59.786   12.448   65.885   9.7928 -6.098557 15.83839 
1 1 1    1  -33   26 o   68.503   10.783   58.794   16.375   0.0000   0.0000   58.794   16.375  ?   ?    68.503   10.783 0.000000 10.78348 
1 1 1    1  -33   27 o   21.740   9.7568  -3.3252   10.099   0.0000   0.0000  -3.3252   10.099  ?   ?    21.740   9.7568 0.000000 9.756777 
1 1 1    1  -33   28 o   28.011   10.135   8.6267   8.3635   7.2234   12.603   9.7309   11.180   29.808   12.006   30.587   11.595 -0.7791405 16.69148 
1 1 1    1  -33   29 o   58.755   7.7193   42.299   10.146   29.818   13.928   56.411   14.811   46.823   12.670   66.647   10.002 -19.82456 16.14222 
1 1 1    1  -33   30 o   30.835   10.197   11.931   8.3833   3.9378   12.309   18.845   11.449   27.216   11.494   37.546   11.877 -10.33005 16.52792 
1 1 1    1  -33   31 o   47.753   8.6701   29.095   9.1419   29.238   14.094   28.991   12.011   45.361   12.928   46.069   11.428 -0.7081909 17.25493 
1 1 1    1  -33   33 o   73.670   11.059   74.052   18.102   74.052   18.102   0.0000   0.0000   73.670   11.059  ?   ?  0.000000 11.05943 
1 1 1    1  -32    0 o  191.319   9.9121  425.147   43.325  425.147   43.325   0.0000   0.0000  191.319   9.9121  ?   ?  0.000000 9.912066 
1 1 1    1  -32    1 o   68.873   10.229   56.146   15.660   56.146   15.660   0.0000   0.0000   68.873   10.229  ?   ?  0.000000 10.22875 
1 1 1    1  -32    2 o  121.744   6.3288  171.094   17.603  167.647   24.899  174.537   24.889  120.053   9.1151  122.545   8.9206 -2.492661 12.75392 
1 1 1    1  -32    3 o  115.165   6.3463  153.162   16.690  134.448   24.177  170.200   23.069  107.269   9.9448  121.103   8.3607 -13.83402 12.99231 
1 1 1    1  -32    4 o  134.404   6.3476  208.457   19.503  180.511   27.880  235.235   27.291  124.435   9.8538  142.450   8.3944 -18.01509 12.94463 
1 1 1    1  -32    5 o  173.360   9.3262  348.893   36.928   0.0000   0.0000  348.893   36.928  ?   ?   173.360   9.3262 0.000000 9.326205 
1 1 1    1  -32    6 o   53.604   11.560   34.697   13.787   0.0000   0.0000   34.697   13.787  ?   ?    53.604   11.560 0.000000 11.55967 
1 1 1    1  -32    7 o  230.914   7.4283  615.826   39.271  553.557   56.118  675.586   54.976  217.835   11.276  241.153   9.9659 -23.31830 15.04888 
1 1 1    1  -32    8 o  202.865   9.8828  478.435   45.822   0.0000   0.0000  478.435   45.822  ?   ?   202.865   9.8828 0.000000 9.882778 
1 1 1    1  -32    9 o   92.075   6.6249   98.206   13.890   78.151   19.569  118.569   19.719   81.309   10.763  100.883   8.6085 -19.57388 13.78203 
1 1 1    1  -32   10 o  118.243   9.1331  162.913   24.565   0.0000   0.0000  162.913   24.565  ?   ?   118.243   9.1331 0.000000 9.133128 
1 1 1    1  -32   11 o  117.403   6.0457  159.173   16.217  159.143   23.704  159.200   22.234  116.884   8.9135  117.021   8.3429 -0.1366959 12.20882 
1 1 1    1  -32   12 o   93.084   9.5353  101.586   20.060  101.586   20.060   0.0000   0.0000   93.084   9.5353  ?   ?  0.000000 9.535349 
1 1 1    1  -32   13 o  195.506   9.8625  445.425   44.060  445.425   44.060   0.0000   0.0000  195.506   9.8625  ?   ?  0.000000 9.862499 
1 1 1    1  -32   14 o   47.200   7.3046   26.335   7.6488   18.148   12.099   31.785   9.8718   39.354   12.174   51.692   8.6348 -12.33867 14.92531 
1 1 1    1  -32   15 o  109.289   6.1013  138.157   15.225  150.190   22.394  127.814   20.762  113.455   8.6760  104.598   8.7385 8.857330 12.31394 
1 1 1    1  -32   16 o  149.773   6.4996  259.487   22.263  236.815   31.531  282.026   31.439  142.255   9.7274  155.561   8.8525 -13.30539 13.15249 
1 1 1    1  -32   18 o   47.165   12.447   27.211   13.652   0.0000   0.0000   27.211   13.652  ?   ?    47.165   12.447 0.000000 12.44675 
1 1 1    1  -32   19 o  100.849   8.9311  119.421   20.435   0.0000   0.0000  119.421   20.435  ?   ?   100.849   8.9311 0.000000 8.931133 
1 1 1    1  -32   20 o  137.927   6.6523  220.841   20.972  243.980   30.263  199.462   29.089  144.176   9.2044  130.087   9.8272 14.08955 13.46453 
1 1 1    1  -32   21 o  124.367   6.6427  179.835   18.870  162.836   27.179  195.653   26.219  117.185   10.219  129.019   8.9195 -11.83406 13.56446 
1 1 1    1  -32   22 o  113.291   6.5555  149.471   16.953  135.502   23.871  163.685   24.080  106.782   9.8630  117.780   8.9863 -10.99776 13.34293 
1 1 1    1  -32   23 o  140.927   6.6531  231.557   21.433  213.516   30.721  248.667   29.918  133.850   10.086  145.030   9.0434 -11.18082 13.54669 
1 1 1    1  -32   24 o   88.321   10.277   94.187   20.420   94.187   20.420   0.0000   0.0000   88.321   10.277  ?   ?  0.000000 10.27706 
1 1 1    1  -32   25 o  103.316   9.8600  128.769   23.070  128.769   23.070   0.0000   0.0000  103.316   9.8600  ?   ?  0.000000 9.859970 
1 1 1    1  -32   26 o   55.332   8.6379   37.220   10.599   45.942   15.548   29.648   14.487   60.351   11.660   47.951   12.899 12.39992 17.38773 
1 1 1    1  -32   27 o   93.468   6.6722  103.274   14.202  124.832   21.054   85.273   19.239  101.505   9.1459   83.142   10.315 18.36349 13.78588 
1 1 1    1  -32   29 o   68.178   7.2901   56.033   11.218   61.738   16.968   51.604   14.950   69.565   11.006   63.722   10.607 5.842438 15.28544 
1 1 1    1  -32   30 o   34.535   10.296   15.293   8.7635   25.383   12.826   6.4594   12.002   43.479   12.313   28.765   11.670 14.71415 16.96415 
1 1 1    1  -32   31 o   53.659   8.0941   35.795   9.6472   44.447   13.196   25.865   14.139   58.681   10.179   43.202   13.122 15.47906 16.60714 
1 1 1    1  -32   32 o   59.714   7.6826   44.190   10.273   37.960   14.064   51.319   15.043   52.617   11.935   62.195   10.951 -9.577137 16.19736 
1 1 1    1  -32   33 o   47.348   9.2533   29.253   9.6836   29.959   14.074   28.618   13.344   45.507   12.901   44.723   12.522 0.7841988 17.97893 
1 1 1    1  -32   34 o   30.954   12.084   11.326   12.394   11.326   12.394   0.0000   0.0000   30.954   12.084  ?   ?  0.000000 12.08389 
1 1 1    1  -32   35 o   40.923   13.130   25.252   13.952   25.252   13.952   0.0000   0.0000   40.923   13.130  ?   ?  0.000000 13.12954 
1 1 1    1  -31    0 o  167.524   6.5117  323.484   24.960  318.092   36.184  328.378   34.474  165.583   9.5733  168.371   8.9640 -2.787628 13.11488 
1 1 1    1  -31    1 o  191.366   9.8245  424.784   42.955  424.784   42.955   0.0000   0.0000  191.366   9.8245  ?   ?  0.000000 9.824463 
1 1 1    1  -31    2 o   93.469   8.9655  101.829   18.975  101.829   18.975   0.0000   0.0000   93.469   8.9655  ?   ?  0.000000 8.965458 
1 1 1    1  -31    3 o  100.517   6.3556  116.730   14.570  104.720   21.112  127.653   20.133   94.629   9.8774  104.829   8.4493 -10.20020 12.99821 
1 1 1    1  -31    4 o  268.827   8.0320  834.424   49.444  700.363   70.626  963.284   69.242  244.934   12.621  288.126   10.501 -43.19182 16.41778 
1 1 1    1  -31    5 o  118.230   6.4037  161.356   17.292  138.809   24.297  184.496   24.614  109.085   9.8212  126.117   8.5643 -17.03226 13.03083 
1 1 1    1  -31    6 o  236.577   10.488  650.061   56.742   0.0000   0.0000  650.061   56.742  ?   ?   236.577   10.488 0.000000 10.48844 
1 1 1    1  -31    7 o   79.264   9.5904   73.742   17.073   0.0000   0.0000   73.742   17.073  ?   ?    79.264   9.5904 0.000000 9.590376 
1 1 1    1  -31    8 o  107.666   6.3709  133.917   15.654  110.954   22.235  156.484   22.043   97.342   10.111  116.112   8.3368 -18.77029 13.10501 
1 1 1    1  -31    9 f  117.765   6.0782  160.043   16.354  182.225   24.376  141.886   22.054  125.293   8.5376  110.443   8.7827 14.84940 12.24857 
1 1 1    1  -31   10 o   45.168   7.5501   24.163   7.5420   29.332   12.676   21.330   9.3835   49.250   11.446   42.070   9.8963 7.180866 15.13102 
1 1 1    1  -31   11 o  181.608   6.6534  380.553   27.653  445.524   40.178  322.074   38.118  196.009   8.9653  166.330   10.044 29.67879 13.46288 
1 1 1    1  -31   12 o  178.227   6.5937  366.557   26.894  381.977   38.812  352.315   37.301  181.330   9.3684  174.126   9.3792 7.204269 13.25659 
1 1 1    1  -31   13 o  184.312   9.6946  395.147   40.818  395.147   40.818   0.0000   0.0000  184.312   9.6946  ?   ?  0.000000 9.694646 
1 1 1    1  -31   14 o   71.456   9.7436   60.318   15.546   60.318   15.546   0.0000   0.0000   71.456   9.7436  ?   ?  0.000000 9.743647 
1 1 1    1  -31   15 o  175.546   6.5977  355.894   26.504  392.098   38.218  322.351   36.787  183.660   9.1057  166.324   9.6899 17.33508 13.29690 
1 1 1    1  -31   16 o  171.467   9.5321  342.595   37.321  342.595   37.321   0.0000   0.0000  171.467   9.5321  ?   ?  0.000000 9.532129 
1 1 1    1  -31   17 o  257.743   7.8669  769.682   46.428  724.253   65.882  814.500   65.438  248.456   11.599  263.891   10.840 -15.43529 15.87584 
1 1 1    1  -31   18 o   55.193   11.809   37.048   14.490   0.0000   0.0000   37.048   14.490  ?   ?    55.193   11.809 0.000000 11.80942 
1 1 1    1  -31   19 o   94.196   8.9959  104.119   19.190   0.0000   0.0000  104.119   19.190  ?   ?    94.196   8.9959 0.000000 8.995909 
1 1 1    1  -31   20 o   18.195   8.1233  -2.7869   6.9027   3.6572   9.0153 -11.9175   10.731   25.323   10.170   19.474   9.1925 5.848993 13.70914 
1 1 1    1  -31   21 o  127.692   6.3980  189.007   18.669  171.873   25.851  207.683   26.990  120.962   9.3961  133.193   8.8901 -12.23166 12.93529 
1 1 1    1  -31   22 o  132.628   6.6293  204.279   20.092  194.015   28.854  213.940   27.995  128.223   9.8924  134.971   9.1008 -6.748245 13.44187 
1 1 1    1  -31   23 o   67.505   7.4180   53.625   11.290   69.951   15.678   36.039   16.272   76.759   9.0858   53.766   13.281 22.99309 16.09165 
1 1 1    1  -31   24 o  120.149   6.5463  168.175   17.963  187.685   26.447  151.467   24.474  125.976   9.2216  112.980   9.5385 12.99624 13.26725 
1 1 1    1  -31   25 o   57.194   11.444   40.512   14.480   40.512   14.480   0.0000   0.0000   57.194   11.444  ?   ?  0.000000 11.44381 
1 1 1    1  -31   26 f  148.237   6.7128  257.231   22.752  270.028   32.502  244.934   31.861  150.354   9.4779  142.986   9.7790 7.368256 13.61833 
1 1 1    1  -31   27 o  100.460   6.6349  118.705   15.194  124.152   21.194  112.945   21.795  101.580   9.2008   96.440   10.004 5.140228 13.59140 
1 1 1    1  -31   28 o   39.600   10.223   19.740   9.3441   25.007   13.650   15.094   12.818   44.063   12.774   35.972   12.596 8.091293 17.93983 
1 1 1    1  -31   29 o   45.446   12.504   27.007   13.434   0.0000   0.0000   27.007   13.434  ?   ?    45.446   12.504 0.000000 12.50364 
1 1 1    1  -31   30 o   20.866   8.7587   1.4249   7.0778   1.6843   11.560   1.2694   8.9517   25.820   11.031   22.942   9.7506 2.878218 14.72238 
1 1 1    1  -31   31 o   90.056   6.4938   96.778   13.316  109.710   19.064   84.454   18.609   94.317   8.9230   81.837   10.136 12.47951 13.50367 
1 1 1    1  -31   32 o   40.236   9.4629   20.897   8.5811   15.633   11.623   27.203   12.722   34.970   12.008   44.747   12.109 -9.777569 17.05394 
1 1 1    1  -31   33 o   49.680   9.0070   31.577   9.8803   15.842   14.283   46.016   13.682   35.371   13.170   59.222   10.460 -23.85102 16.81847 
1 1 1    1  -31   34 o   37.577   10.098   18.950   8.8843   6.6901   12.896   30.023   12.257   28.687   11.915   46.535   11.545 -17.84801 16.59101 
1 1 1    1  -31   35 o   70.448   11.458   68.269   17.869   68.269   17.869   0.0000   0.0000   70.448   11.458  ?   ?  0.000000 11.45805 
1 1 1    1  -31   36 o   45.928   12.981   31.629   14.271   31.629   14.271   0.0000   0.0000   45.928   12.981  ?   ?  0.000000 12.98105 
1 1 1    1  -30    0 o  130.450   6.1674  196.117   18.391  179.705   26.493  211.384   25.551  124.407   9.3579  135.158   8.2864 -10.75119 12.49940 
1 1 1    1  -30    1 o  307.382   8.6403  1090.67   60.824  1022.35   86.844  1156.45   85.216  296.336   12.814  315.571   11.800 -19.23447 17.41959 
1 1 1    1  -30    2 o  220.802   10.362  565.108   52.304  565.108   52.304   0.0000   0.0000  220.802   10.362  ?   ?  0.000000 10.36199 
1 1 1    1  -30    3 f  263.549   11.311  806.257   68.179  806.257   68.179   0.0000   0.0000  263.549   11.311  ?   ?  0.000000 11.31104 
1 1 1    1  -30    4 o   72.883   9.5240   62.378   15.532   0.0000   0.0000   62.378   15.532  ?   ?    72.883   9.5240 0.000000 9.524035 
1 1 1    1  -30    5 o  114.944   6.2076  152.390   16.296  152.767   23.307  152.029   22.795  114.705   8.9337  114.455   8.7543 0.2500458 12.50794 
1 1 1    1  -30    6 o  208.107   7.0458  499.190   33.565  465.850   48.040  530.990   46.917  200.342   10.497  214.142   9.5815 -13.79927 14.21206 
1 1 1    1  -30    7 o  161.665   6.5099  301.229   24.077  287.359   34.410  314.532   33.701  157.384   9.5828  164.805   8.9537 -7.420547 13.11484 
1 1 1    1  -30    8 o  103.534   8.0908  124.373   19.051   0.0000   0.0000  124.373   19.051  ?   ?   103.534   8.0908 0.000000 8.090833 
1 1 1    1  -30    9 o  270.186   7.9292  842.635   49.060  929.866   70.372  760.153   68.430  282.981   10.868  255.546   11.712 27.43564 15.97773 
1 1 1    1  -30   10 o   64.689   6.3137   48.612   9.2439   54.755   14.929   44.793   11.772   68.098   9.8489   61.711   8.5507 6.387852 13.04286 
1 1 1    1  -30   11 o   61.040   6.4312   43.363   8.8642   55.721   13.596   34.227   11.690   68.894   8.8101   53.542   9.8883 15.35217 13.24377 
1 1 1    1  -30   12 o  221.818   7.1629  567.761   36.376  639.881   52.310  500.229   50.619  234.849   9.7373  207.335   10.686 27.51436 14.45686 
1 1 1    1  -30   13 o  216.268   7.1046  539.809   35.176  560.661   50.446  520.076   49.075  219.666   10.044  211.519   10.150 8.147049 14.27977 
1 1 1    1  -30   14 o   69.705   6.2604   56.402   9.8974   57.376   14.964   55.644   13.196   69.727   9.6175   68.858   8.5427 0.8686752 12.86368 
1 1 1    1  -30   15 o  105.138   8.9364  128.877   21.335  128.877   21.335   0.0000   0.0000  105.138   8.9364  ?   ?  0.000000 8.936443 
1 1 1    1  -30   16 o  225.934   7.2833  589.812   37.674  594.107   53.912  585.713   52.668  225.810   10.443  224.265   10.272 1.544968 14.64787 
1 1 1    1  -30   17 o   75.272   8.5895   66.434   14.557   0.0000   0.0000   66.434   14.557  ?   ?    75.272   8.5895 0.000000 8.589471 
1 1 1    1  -30   18 o   86.665   6.6237   87.149   13.060   75.456   18.124   99.777   18.835   79.922   10.119   92.319   9.0144 -12.39737 13.55171 
1 1 1    1  -30   19 o  285.030   11.842  953.655   77.206   0.0000   0.0000  953.655   77.206  ?   ?   285.030   11.842 0.000000 11.84156 
1 1 1    1  -30   20 o  218.340   10.371  557.809   51.761   0.0000   0.0000  557.809   51.761  ?   ?   218.340   10.371 0.000000 10.37078 
1 1 1    1  -30   21 o   59.413   7.8010   41.597   10.369   45.727   14.111   36.752   15.286   61.762   10.331   54.794   12.453 6.967777 16.18046 
1 1 1    1  -30   22 o  125.813   6.3941  183.393   18.381  172.476   25.449  195.301   26.579  121.298   9.2210  129.172   9.0326 -7.874069 12.90790 
1 1 1    1  -30   23 o  127.088   6.6479  187.489   19.301  197.572   27.762  178.057   26.852  129.668   9.4032  123.001   9.5987 6.667679 13.43713 
1 1 1    1  -30   24 o   37.493   9.6625   17.115   8.3570  -0.3798   12.342   31.929   11.357   26.322   11.324   51.294   10.018 -24.97234 15.11885 
1 1 1    1  -30   25 o   50.012   9.5784   30.360   10.582   30.455   15.615   30.279   14.390   49.404   13.436   49.320   12.663 0.8383942E-01 18.46257 
1 1 1    1  -30   26 o  195.281   10.273  454.158   45.829  454.158   45.829   0.0000   0.0000  195.281   10.273  ?   ?  0.000000 10.27334 
1 1 1    1  -30   27 o  133.720   9.3140  213.107   28.373  213.107   28.373   0.0000   0.0000  133.720   9.3140  ?   ?  0.000000 9.314038 
1 1 1    1  -30   28 o   67.905   7.4316   54.848   11.380   46.289   17.073   61.692   15.266   60.271   12.755   71.251   9.5893 -10.98011 15.95742 
1 1 1    1  -30   29 o   31.829   10.506   11.990   8.8996   9.7964   13.086   13.877   12.139   32.372   12.477   34.801   12.252 -2.429260 17.48701 
1 1 1    1  -30   30 o   73.510   10.496   67.357   17.186   0.0000   0.0000   67.357   17.186  ?   ?    73.510   10.496 0.000000 10.49570 
1 1 1    1  -30   31 o   31.723   10.040   12.409   8.1811   10.114   11.002   15.247   12.236   30.912   11.549   35.434   12.314 -4.521807 16.88190 
1 1 1    1  -30   32 o   62.477   7.5637   47.483   10.613   30.755   14.641   66.004   15.405   47.599   13.036   72.700   9.4683 -25.10080 16.11205 
1 1 1    1  -30   33 o   35.160   9.6945   15.988   8.0658   22.084   10.960   8.7878   11.913   40.688   11.332   30.015   11.808 10.67268 16.36632 
1 1 1    1  -30   34 o   51.101   8.2838   32.851   9.3721   33.804   12.871   31.774   13.674   49.948   11.481   47.822   12.378 2.126633 16.88284 
1 1 1    1  -30   35 o   63.994   7.3699   50.707   10.615   51.639   14.669   49.684   15.379   62.221   10.668   60.299   11.546 1.922142 15.71968 
1 1 1    1  -30   36 o   34.432   11.646   16.253   10.926   16.253   10.926   0.0000   0.0000   34.432   11.646  ?   ?  0.000000 11.64594 
1 1 1    1  -30   37 o   32.850   11.734   14.656   11.169   14.656   11.169   0.0000   0.0000   32.850   11.734  ?   ?  0.000000 11.73426 
1 1 1    1  -29    0 o  219.573   7.1901  555.268   36.143  499.379   51.747  608.504   50.504  207.559   10.914  229.445   9.6231 -21.88612 14.55042 
1 1 1    1  -29    1 o  231.838   7.3825  619.114   39.186  565.049   55.996  671.000   54.857  220.782   11.099  240.893   9.9550 -20.11119 14.90953 
1 1 1    1  -29    2 o  115.384   6.1179  153.439   16.125  156.764   23.150  150.305   22.472  116.305   8.7468  113.880   8.6732 2.424339 12.31792 
1 1 1    1  -29    3 o  228.810   10.505  606.121   54.957  606.121   54.957   0.0000   0.0000  228.810   10.505  ?   ?  0.000000 10.50535 
1 1 1    1  -29    4 o   80.455   9.2157   75.613   16.691   75.613   16.691   0.0000   0.0000   80.455   9.2157  ?   ?  0.000000 9.215704 
1 1 1    1  -29    5 o  135.239   6.2961  210.711   19.466  171.976   27.851  247.707   27.218  121.622   10.080  146.421   8.1409 -24.79919 12.95648 
1 1 1    1  -29    6 o   90.776   6.3648   95.206   13.161   96.984   18.708   93.463   18.519   91.259   9.0618   89.557   9.1488 1.701973 12.87703 
1 1 1    1  -29    7 o  203.426   6.8815  476.634   32.045  499.310   46.316  455.812   44.383  207.714   9.7541  198.433   9.7870 9.280548 13.81761 
1 1 1    1  -29    8 o  290.146   8.2678  971.086   54.937  1018.10   78.670  926.335   76.749  296.191   11.609  282.423   11.881 13.76810 16.61067 
1 1 1    1  -29    9 o  221.637   10.018  568.953   50.770   0.0000   0.0000  568.953   50.770  ?   ?   221.637   10.018 0.000000 10.01812 
1 1 1    1  -29   10 o  165.815   8.9161  318.244   33.767   0.0000   0.0000  318.244   33.767  ?   ?   165.815   8.9161 0.000000 8.916132 
1 1 1    1  -29   11 o  297.197   8.3879  1019.75   57.090  1071.12   81.458  970.153   80.036  303.562   11.727  288.743   12.118 14.81952 16.86376 
1 1 1    1  -29   12 o  139.561   6.1522  224.503   19.635  256.979   28.519  195.234   27.073  148.993   8.3834  129.666   9.1669 19.32713 12.42230 
1 1 1    1  -29   13 f  125.855   6.0642  182.655   17.445  192.549   25.413  173.838   23.990  128.835   8.6545  122.395   8.6050 6.439888 12.20438 
1 1 1    1  -29   14 o  191.335   9.7742  424.990   42.730  424.990   42.730   0.0000   0.0000  191.335   9.7742  ?   ?  0.000000 9.774245 
1 1 1    1  -29   15 o  139.384   6.1949  224.089   19.745  259.322   28.625  192.109   27.271  149.591   8.3808  128.504   9.3208 21.08698 12.53461 
1 1 1    1  -29   17 o  191.714   9.8072  427.465   42.959  427.465   42.959   0.0000   0.0000  191.714   9.8072  ?   ?  0.000000 9.807239 
1 1 1    1  -29   18 o  214.438   7.1072  531.174   34.890  608.557   50.036  457.941   48.676  228.844   9.5587  198.088   10.759 30.75604 14.39213 
1 1 1    1  -29   19 o  164.263   6.5879  311.653   24.757  286.913   34.701  337.300   35.332  156.893   9.6954  170.326   9.0816 -13.43333 13.28447 
1 1 1    1  -29   20 o  204.896   7.0894  485.430   33.250  481.140   47.042  489.713   47.002  203.069   10.137  204.910   10.036 -1.841034 14.26505 
1 1 1    1  -29   21 o  127.013   9.3023  188.491   26.898   0.0000   0.0000  188.491   26.898  ?   ?   127.013   9.3023 0.000000 9.302296 
1 1 1    1  -29   22 o  125.053   6.4794  181.073   18.512  151.727   25.847  211.979   26.525  113.614   10.027  134.828   8.6271 -21.21446 13.22723 
1 1 1    1  -29   23 o   74.349   6.5452   64.366   11.042   66.641   15.227   61.843   16.036   75.148   9.0186   72.123   9.9648 3.024918 13.44002 
1 1 1    1  -29   24 o  118.402   6.6803  162.725   18.059  172.211   25.992  153.873   25.109  121.078   9.4389  114.342   9.6696 6.736313 13.51273 
1 1 1    1  -29   25 o  103.669   6.7913  125.101   16.051  134.473   23.123  116.386   22.298  106.722   9.5523   99.104   9.9493 7.618309 13.79255 
1 1 1    1  -29   26 o   93.813   6.7162  102.662   14.348   91.662   19.932  114.494   20.672   87.645   10.105   98.353   9.2779 -10.70877 13.71826 
1 1 1    1  -29   27 o   87.631   10.366   92.267   20.422   92.267   20.422   0.0000   0.0000   87.631   10.366  ?   ?  0.000000 10.36616 
1 1 1    1  -29   28 o   47.760   13.251   28.842   15.017   28.842   15.017   0.0000   0.0000   47.760   13.251  ?   ?  0.000000 13.25086 
1 1 1    1  -29   29 o   49.047   13.238   30.868   15.228   30.868   15.228   0.0000   0.0000   49.047   13.238  ?   ?  0.000000 13.23838 
1 1 1    1  -29   30 o   77.907   6.8950   71.878   12.187   59.779   18.203   81.707   16.407   68.808   11.975   82.290   8.8356 -13.48156 14.88172 
1 1 1    1  -29   31 o  116.531   9.1872  164.850   24.344   0.0000   0.0000  164.850   24.344  ?   ?   116.531   9.1872 0.000000 9.187184 
1 1 1    1  -29   32 o  136.344   9.4018  227.771   29.206   0.0000   0.0000  227.771   29.206  ?   ?   136.344   9.4018 0.000000 9.401813 
1 1 1    1  -29   33 o   55.048   7.5121   36.949   9.2328   40.472   13.338   33.707   12.794   56.022   10.777   50.750   11.288 5.271374 15.60643 
1 1 1    1  -29   34 o   34.232   9.1991   15.048   7.3727   2.5924   10.785   25.976   10.102   25.282   10.722   44.678   10.101 -19.39620 14.73055 
1 1 1    1  -29   35 o   50.966   8.8019   33.038   9.9121   32.869   14.331   33.193   13.724   48.408   12.742   48.972   12.255 -0.5638695 17.67946 
1 1 1    1  -29   36 o   31.135   10.222   12.593   8.4296   9.7816   12.302   15.081   11.574   30.248   11.969   33.829   11.959 -3.580660 16.91942 
1 1 1    1  -29   37 o   23.697   10.485   0.0000   11.241   0.0000   11.241   0.0000   0.0000   23.697   10.485  ?   ?  0.000000 10.48479 
1 1 1    1  -29   38 o   39.048   13.276   22.896   14.201   22.896   14.201   0.0000   0.0000   39.048   13.276  ?   ?  0.000000 13.27638 
1 1 1    1  -28    0 o  425.512   10.834  2091.30  105.594  2082.47  150.319  2099.90  148.364  422.918   15.531  424.800   15.260 -1.881866 21.77323 
1 1 1    1  -28    1 o   29.528   9.3173   9.8953   7.0503   7.0318   10.201   12.514   9.7548   29.246   11.079   33.597   10.994 -4.350876 15.60818 
1 1 1    1  -28    2 o  354.473   9.4652  1449.01   76.846  1389.67  109.563  1506.47  107.813  345.940   13.843  360.456   13.069 -14.51605 19.03770 
1 1 1    1  -28    3 f  323.802   8.8865  1208.43   65.902  1178.79   94.040  1237.04   92.381  318.835   12.893  326.782   12.354 -7.947296 17.85628 
1 1 1    1  -28    4 o  373.133   9.8352  1606.42   84.055  1515.96  119.724  1694.35  118.039  361.074   14.493  382.116   13.496 -21.04233 19.80416 
1 1 1    1  -28    5 o   67.362   9.9059   53.427   14.841   53.427   14.841   0.0000   0.0000   67.362   9.9059  ?   ?  0.000000 9.905876 
1 1 1    1  -28    6 o  405.812   14.976  1917.10  139.084  1917.10  139.084   0.0000   0.0000  405.812   14.976  ?   ?  0.000000 14.97611 
1 1 1    1  -28    7 o  141.213   6.1592  229.570   19.891  253.650   29.230  208.801   27.145  148.148   8.6441  134.336   8.8642 13.81276 12.38121 
1 1 1    1  -28    8 o  245.935   7.5286  696.583   42.396  698.576   60.889  694.706   59.066  245.665   10.839  245.047   10.539 0.6175385 15.11772 
1 1 1    1  -28    9 o  325.310   8.8874  1220.68   66.216  1253.32   94.483  1189.16   92.826  328.611   12.565  320.042   12.677 8.569122 17.84934 
1 1 1    1  -28   10 o  152.910   8.6946  270.364   30.352   0.0000   0.0000  270.364   30.352  ?   ?   152.910   8.6946 0.000000 8.694632 
1 1 1    1  -28   11 o   57.804   8.6267   39.353   11.082   0.0000   0.0000   39.353   11.082  ?   ?    57.804   8.6267 0.000000 8.626677 
1 1 1    1  -28   12 o  335.951   9.1065  1303.52   70.069  1347.18   99.795  1261.06   98.404  340.283   12.816  329.115   13.069 11.16779 18.30394 
1 1 1    1  -28   13 o  223.316   10.360  578.214   52.890  578.214   52.890   0.0000   0.0000  223.316   10.360  ?   ?  0.000000 10.35952 
1 1 1    1  -28   14 o  251.732   7.6404  730.961   44.040  790.355   62.945  674.006   61.640  261.035   10.540  240.839   11.195 20.19626 15.37625 
1 1 1    1  -28   15 o  140.762   8.6323  229.643   27.722   0.0000   0.0000  229.643   27.722  ?   ?   140.762   8.6323 0.000000 8.632312 
1 1 1    1  -28   16 o  155.684   6.3538  279.463   22.629  292.027   32.622  267.810   31.416  158.688   9.0045  151.933   9.0611 6.754929 12.77435 
1 1 1    1  -28   17 o  181.543   9.6009  382.725   39.815  382.725   39.815   0.0000   0.0000  181.543   9.6009  ?   ?  0.000000 9.600911 
1 1 1    1  -28   18 o   66.809   9.2633   52.638   13.806   52.638   13.806   0.0000   0.0000   66.809   9.2633  ?   ?  0.000000 9.263321 
1 1 1    1  -28   19 o   86.112   6.1616   85.836   12.083  109.133   17.911   66.377   16.369   96.836   8.1437   75.042   9.7452 21.79377 12.69997 
1 1 1    1  -28   20 o   80.463   6.5141   75.113   11.913   73.564   16.021   77.028   17.817   79.194   8.9831   80.888   9.8087 -1.694069 13.30062 
1 1 1    1  -28   21 o  157.421   6.5893  286.323   23.727  269.167   33.346  303.915   33.768  151.936   9.6233  161.608   9.1521 -9.671860 13.28039 
1 1 1    1  -28   22 o  176.253   9.5248  362.126   38.342   0.0000   0.0000  362.126   38.342  ?   ?   176.253   9.5248 0.000000 9.524814 
1 1 1    1  -28   23 o  104.562   6.5172  126.709   15.544  112.110   21.532  142.596   22.463   97.645   9.7494  110.435   8.9494 -12.78947 13.23416 
1 1 1    1  -28   24 o  161.624   6.6425  302.391   24.559  283.251   34.467  322.129   35.002  155.542   9.7148  166.076   9.2300 -10.53352 13.40034 
1 1 1    1  -28   25 o   13.291   6.4778 -11.5559   6.3849   9.9897   9.3643 -30.2743   8.7283   30.803   10.768   12.334   6.2423 18.46896 12.44627 
1 1 1    1  -28   26 o   59.639   8.5413   42.267   11.344   42.100   16.595   42.413   15.544   58.436   12.747   58.864   11.928 -0.4278069 17.45767 
1 1 1    1  -28   27 o   56.603   8.8574   38.344   11.117   54.216   16.106   23.902   15.363   66.931   10.869   44.404   13.715 22.52704 17.50007 
1 1 1    1  -28   28 o   52.743   13.075   34.893   15.730   34.893   15.730   0.0000   0.0000   52.743   13.075  ?   ?  0.000000 13.07531 
1 1 1    1  -28   29 o   47.391   13.361   28.339   15.138   28.339   15.138   0.0000   0.0000   47.391   13.361  ?   ?  0.000000 13.36092 
1 1 1    1  -28   30 o  119.657   6.6972  168.008   18.298  166.184   26.038  169.788   25.719  117.500   9.7543  118.911   9.5141 -1.410820 13.62590 
1 1 1    1  -28   31 o  119.560   6.6669  168.251   18.201  175.120   25.961  161.612   25.524  120.403   9.4820  115.485   9.7315 4.918129 13.58708 
1 1 1    1  -28   32 f   36.242   12.409   15.847   12.409   0.0000   0.0000   15.847   12.409  ?   ?    36.242   12.409 0.000000 12.40852 
1 1 1    1  -28   33 o   48.840   12.294   31.451   13.753   0.0000   0.0000   31.451   13.753  ?   ?    48.840   12.294 0.000000 12.29430 
1 1 1    1  -28   34 o   18.585   8.3447  -2.6302   7.3966   0.8503   10.871  -5.6308   10.093   24.569   10.599   20.542   9.4267 4.027449 14.18459 
1 1 1    1  -28   35 o   22.702   9.1523   3.6863   7.3304   21.138   11.728  -7.5040   9.3909   39.670   11.930   18.784   8.7817 20.88628 14.81367 
1 1 1    1  -28   36 o   39.380   12.754   21.452   13.144   21.452   13.144   0.0000   0.0000   39.380   12.754  ?   ?  0.000000 12.75358 
1 1 1    1  -28   37 o   50.230   8.8428   32.482   9.8108   37.773   14.094   27.508   13.665   51.956   12.065   43.715   12.812 8.241108 17.59851 
1 1 1    1  -28   39 o   40.347   13.290   24.744   14.244   24.744   14.244   0.0000   0.0000   40.347   13.290  ?   ?  0.000000 13.28980 
1 1 1    1  -27    0 o  357.670   9.5049  1474.19   77.865  1450.50  111.066  1497.10  109.194  353.760   13.721  359.534   13.271 -5.773407 19.08917 
1 1 1    1  -27    1 o  316.978   8.7549  1157.08   63.557  1129.56   90.819  1183.50   88.975  312.372   12.709  319.888   12.155 -7.515656 17.58603 
1 1 1    1  -27    2 f  408.608   10.552  1925.99   98.763  1726.19  140.521  2121.03  138.839  385.235   15.946  427.728   14.179 -42.49356 21.33830 
1 1 1    1  -27    3 o  228.378   7.3036  600.096   38.189  567.538   54.554  631.381   53.476  221.593   10.771  233.882   9.9970 -12.28922 14.69566 
1 1 1    1  -27    4 o  189.907   6.7518  414.894   29.347  395.132   42.053  433.655   40.975  184.922   9.9567  193.855   9.2468 -8.932693 13.58822 
1 1 1    1  -27    5 o  114.018   5.9442  149.696   15.483  159.773   23.032  141.386   20.915  117.520   8.6087  110.550   8.3137 6.970032 11.96776 
1 1 1    1  -27    6 o  248.225   10.891  712.189   61.826  712.189   61.826   0.0000   0.0000  248.225   10.891  ?   ?  0.000000 10.89133 
1 1 1    1  -27    7 o   83.087   9.2743   80.486   17.364   80.486   17.364   0.0000   0.0000   83.087   9.2743  ?   ?  0.000000 9.274319 
1 1 1    1  -27    8 o  224.158   7.1650  578.243   36.772  586.236   52.784  570.706   51.256  225.237   10.250  222.256   10.086 2.980972 14.37990 
1 1 1    1  -27    9 o  295.411   8.3507  1005.28   56.495  1009.37   80.659  1001.35   79.155  295.247   11.942  294.114   11.764 1.132751 16.76262 
1 1 1    1  -27   10 f  219.280   7.0955  553.468   35.621  588.630   51.111  520.260   49.671  225.704   9.9023  212.104   10.246 13.60031 14.24892 
1 1 1    1  -27   11 o  184.583   9.2610  393.709   39.063   0.0000   0.0000  393.709   39.063  ?   ?   184.583   9.2610 0.000000 9.261032 
1 1 1    1  -27   13 o   76.627   6.0964   67.911   10.621   99.258   16.171   44.130   14.085   92.538   7.6921   60.963   10.454 31.57553 12.97934 
1 1 1    1  -27   14 o  108.310   8.1361  135.924   20.054   0.0000   0.0000  135.924   20.054  ?   ?   108.310   8.1361 0.000000 8.136124 
1 1 1    1  -27   15 o  145.728   6.2347  244.677   20.780  247.389   29.980  242.169   28.830  146.133   8.9928  144.620   8.7366 1.512802 12.53787 
1 1 1    1  -27   16 o   60.080   6.4690   42.009   8.7696   37.680   13.297   45.341   11.666   56.128   10.725   62.140   8.4049 -6.012661 13.62610 
1 1 1    1  -27   17 o  129.071   6.0638  192.073   17.892  188.439   25.629  195.527   24.989  127.425   8.8284  129.878   8.4385 -2.453331 12.21262 
1 1 1    1  -27   18 o  165.159   9.3146  316.527   35.124  316.527   35.124   0.0000   0.0000  165.159   9.3146  ?   ?  0.000000 9.314592 
1 1 1    1  -27   19 o  196.566   9.7891  448.798   43.973  448.798   43.973   0.0000   0.0000  196.566   9.7891  ?   ?  0.000000 9.789113 
1 1 1    1  -27   20 o   90.443   6.1571   94.626   12.690  118.635   18.686   74.077   17.287  101.007   8.1388   79.367   9.7029 21.64066 12.66440 
1 1 1    1  -27   21 o   40.734   7.3864   19.736   6.6436   26.384   10.184   14.810   8.7660   46.835   9.8001   35.334   10.235 11.50124 14.17004 
1 1 1    1  -27   22 o   83.895   6.5090   81.626   12.420   99.139   17.676   64.545   17.456   92.170   8.4599   73.747   10.632 18.42302 13.58726 
1 1 1    1  -27   23 o  202.039   10.074  476.157   46.514   0.0000   0.0000  476.157   46.514  ?   ?   202.039   10.074 0.000000 10.07437 
1 1 1    1  -27   24 o   75.869   10.424   68.344   17.650   0.0000   0.0000   68.344   17.650  ?   ?    75.869   10.424 0.000000 10.42350 
1 1 1    1  -27   25 o  210.933   7.2097  515.417   34.812  478.562   48.980  553.038   49.486  201.998   10.614  217.479   9.9522 -15.48067 14.55039 
1 1 1    1  -27   26 o   43.241   9.7667   22.678   9.4520   28.359   15.054   18.981   12.144   48.133   13.233   39.957   12.167 8.176250 17.97643 
1 1 1    1  -27   27 o   25.570   10.170   4.1761   8.9264   14.973   12.954  -5.5859   12.318   36.880   12.676   23.857   10.735 13.02323 16.61148 
1 1 1    1  -27   28 o   77.490   10.918   72.263   18.857   72.263   18.857   0.0000   0.0000   77.490   10.918  ?   ?  0.000000 10.91751 
1 1 1    1  -27   30 f  178.133   9.9808  378.590   40.595  378.590   40.595   0.0000   0.0000  178.133   9.9808  ?   ?  0.000000 9.980750 
1 1 1    1  -27   31 f  111.956   6.5697  147.004   16.787  158.526   24.438  136.710   23.100  114.967   9.3531  106.613   9.5526 8.353928 13.36910 
1 1 1    1  -27   32 o   92.696   6.8911  101.522   14.539  105.180   20.731   97.981   20.395   92.938   9.8817   89.549   10.112 3.388916 14.13848 
1 1 1    1  -27   33 o   55.834   11.867   40.124   14.721   0.0000   0.0000   40.124   14.721  ?   ?    55.834   11.867 0.000000 11.86720 
1 1 1    1  -27   34 o  100.204   9.6795  123.993   21.959   0.0000   0.0000  123.993   21.959  ?   ?   100.204   9.6795 0.000000 9.679517 
1 1 1    1  -27   35 o   30.307   11.156   10.189   10.196   10.189   10.196   0.0000   0.0000   30.307   11.156  ?   ?  0.000000 11.15560 
1 1 1    1  -27   36 o   22.143   8.6599   4.1730   6.3752   6.8961   9.3126   1.7712   8.7459   26.916   10.484   22.771   9.6563 4.144514 14.25326 
1 1 1    1  -27   37 o   68.069   10.982   61.394   16.554   0.0000   0.0000   61.394   16.554  ?   ?    68.069   10.982 0.000000 10.98223 
1 1 1    1  -27   38 o   51.245   9.0004   33.941   10.188   38.671   15.026   29.915   13.860   52.011   12.711   45.566   12.763 6.445084 18.01298 
1 1 1    1  -27   39 o   29.390   11.345   9.9346   10.830   9.9346   10.830   0.0000   0.0000   29.390   11.345  ?   ?  0.000000 11.34454 
1 1 1    1  -27   40 o   63.641   12.385   58.735   17.419   58.735   17.419   0.0000   0.0000   63.641   12.385  ?   ?  0.000000 12.38508 
1 1 1    1  -26    0 o  196.433   9.4918  445.034   42.616   0.0000   0.0000  445.034   42.616  ?   ?   196.433   9.4918 0.000000 9.491784 
1 1 1    1  -26    1 o  335.961   9.0768  1299.27   69.843  1291.44   99.662  1306.82   97.908  334.194   13.034  336.249   12.725 -2.055298 18.21509 
1 1 1    1  -26    2 o  252.244   7.6095  731.784   43.952  776.866   63.042  689.147   61.309  259.495   10.620  244.325   10.974 15.16971 15.27135 
1 1 1    1  -26    3 o  214.714   7.0655  530.143   34.730  510.418   49.763  548.874   48.493  210.283   10.355  218.167   9.7204 -7.884201 14.20245 
1 1 1    1  -26    4 o  351.678   9.3418  1424.04   75.247  1465.13  107.440  1384.48  105.419  355.926   13.190  345.949   13.317 9.977814 18.74405 
1 1 1    1  -26    5 o  273.374   7.9236  859.735   49.605  933.933   71.161  789.602   69.184  284.478   10.932  261.429   11.573 23.04898 15.91962 
1 1 1    1  -26    6 o   76.105   6.0154   66.912   10.410   73.320   16.055   62.264   13.673   79.331   8.9860   73.122   8.3038 6.209000 12.23524 
1 1 1    1  -26    7 o  195.126   9.7356  439.457   43.411  439.457   43.411   0.0000   0.0000  195.126   9.7356  ?   ?  0.000000 9.735632 
1 1 1    1  -26    8 o  135.480   8.8516  212.092   27.341  212.092   27.341   0.0000   0.0000  135.480   8.8516  ?   ?  0.000000 8.851598 
1 1 1    1  -26    9 o   58.048   6.2910   39.153   8.2379   36.023   12.571   41.508   10.906   55.024   10.346   59.519   8.2113 -4.494202 13.20846 
1 1 1    1  -26   10 o  244.268   7.4900  686.638   41.892  670.198   59.906  702.371   58.605  240.792   10.881  246.605   10.390 -5.812927 15.04443 
1 1 1    1  -26   11 o  325.666   12.724  1228.73   94.813  1228.73   94.813   0.0000   0.0000  325.666   12.724  ?   ?  0.000000 12.72434 
1 1 1    1  -26   12 o   84.809   8.1672   83.530   15.683   0.0000   0.0000   83.530   15.683  ?   ?    84.809   8.1672 0.000000 8.167224 
1 1 1    1  -26   13 f  155.895   8.7972  280.818   31.312   0.0000   0.0000  280.818   31.312  ?   ?   155.895   8.7972 0.000000 8.797236 
1 1 1    1  -26   14 o  230.637   7.2967  612.519   38.531  649.616   55.070  576.942   53.929  237.023   10.159  223.265   10.567 13.75822 14.65781 
1 1 1    1  -26   15 o  273.857   8.0020  864.378   50.183  912.876   71.514  817.332   70.436  280.729   11.134  265.488   11.601 15.24112 16.07985 
1 1 1    1  -26   16 o  233.503   10.376  631.516   55.404   0.0000   0.0000  631.516   55.404  ?   ?   233.503   10.376 0.000000 10.37621 
1 1 1    1  -26   17 o  220.224   7.1626  558.949   36.112  598.003   51.541  521.288   50.613  227.236   9.9180  212.010   10.446 15.22627 14.40432 
1 1 1    1  -26   18 f  172.469   6.5194  342.784   25.730  376.644   36.983  311.023   35.819  180.378   8.9720  163.753   9.5837 16.62523 13.12802 
1 1 1    1  -26   19 o  137.983   6.1844  219.516   19.513  240.375   28.268  200.531   26.968  144.021   8.6009  131.426   9.0054 12.59534 12.45282 
1 1 1    1  -26   20 o  203.314   9.9061  480.008   46.032  480.008   46.032   0.0000   0.0000  203.314   9.9061  ?   ?  0.000000 9.906061 
1 1 1    1  -26   21 o  383.122   10.066  1703.68   88.336  1846.22  125.333  1562.98  124.521  396.681   13.803  364.223   14.945 32.45871 20.34438 
1 1 1    1  -26   22 o  243.506   7.5725  685.227   42.220  723.904   60.060  647.445   59.362  249.354   10.530  235.618   11.021 13.73492 15.24289 
1 1 1    1  -26   23 o  197.667   6.9781  451.340   31.571  411.831   44.242  492.333   45.065  187.941   10.308  205.768   9.5798 -17.82776 14.07234 
1 1 1    1  -26   24 o  208.734   10.105  508.020   48.208   0.0000   0.0000  508.020   48.208  ?   ?   208.734   10.105 0.000000 10.10461 
1 1 1    1  -26   25 o  120.385   9.3230  169.409   25.529   0.0000   0.0000  169.409   25.529  ?   ?   120.385   9.3230 0.000000 9.323010 
1 1 1    1  -26   26 o  155.136   6.6152  278.525   23.472  230.869   32.776  328.701   33.631  140.247   10.265  167.969   8.7644 -27.72186 13.49788 
1 1 1    1  -26   27 o   83.375   6.9577   80.978   13.177   88.047   19.727   75.282   17.707   86.212   10.178   79.704   9.9041 6.508110 14.20117 
1 1 1    1  -26   28 o   83.448   6.9213   81.226   13.121   69.375   19.523   90.989   17.720   75.854   11.595   87.874   8.9200 -12.02059 14.62906 
1 1 1    1  -26   29 o  179.737   6.9387  375.568   28.537  377.572   40.521  373.596   40.194  178.916   9.9183  177.984   9.8899 0.9328461 14.00658 
1 1 1    1  -26   30 o  112.743   6.6655  148.249   17.151  140.590   24.495  155.614   24.021  108.642   9.9454  114.638   9.2181 -5.995163 13.56041 
1 1 1    1  -26   31 o   64.823   11.746   52.037   16.813   52.037   16.813   0.0000   0.0000   64.823   11.746  ?   ?  0.000000 11.74638 
1 1 1    1  -26   32 o   48.471   8.4327   28.544   9.0301   30.595   12.940   26.597   12.608   49.217   11.651   45.833   11.897 3.383190 16.65149 
1 1 1    1  -26   33 o   65.694   7.0669   51.352   10.476   53.487   15.000   49.319   14.636   65.784   10.283   63.024   10.499 2.759201 14.69611 
1 1 1    1  -26   35 o   84.489   9.9797   88.902   18.957   0.0000   0.0000   88.902   18.957  ?   ?    84.489   9.9797 0.000000 9.979707 
1 1 1    1  -26   36 o   24.810   9.3438   6.0928   7.2323   6.7877   11.726   5.6661   9.1883   28.782   11.585   26.064   10.334 2.717953 15.52439 
1 1 1    1  -26   37 o   66.729   7.1527   54.224   10.771   53.436   14.788   55.114   15.720   64.257   10.394   64.877   10.960 -0.6205750 15.10455 
1 1 1    1  -26   38 o   52.295   8.8292   34.902   10.208   32.400   14.808   37.169   14.093   47.590   13.141   51.835   12.083 -4.245029 17.85184 
1 1 1    1  -26   39 o   21.749   9.1962   2.0402   7.8939   5.3395   12.019  -0.4624   10.468   27.296   11.433   22.872   10.119 4.424204 15.26762 
1 1 1    1  -26   40 o   24.988   10.500   4.0708   10.188   4.0708   10.188   0.0000   0.0000   24.988   10.500  ?   ?  0.000000 10.49967 
1 1 1    1  -26   41 o   44.532   13.274   30.815   14.568   30.815   14.568   0.0000   0.0000   44.532   13.274  ?   ?  0.000000 13.27446 
1 1 1    1  -25    0 o  380.594   9.9436  1667.31   86.682  1588.24  123.495  1744.10  121.699  370.560   14.566  388.545   13.684 -17.98526 19.98577 
1 1 1    1  -25    1 o  240.499   10.443  666.767   57.439   0.0000   0.0000  666.767   57.439  ?   ?   240.499   10.443 0.000000 10.44322 
1 1 1    1  -25    2 o  320.687   12.357  1186.86   90.671   0.0000   0.0000  1186.86   90.671  ?   ?   320.687   12.357 0.000000 12.35661 
1 1 1    1  -25    3 o   80.341   5.9406   74.481   10.864   79.791   16.711   70.594   14.297   82.840   8.9410   77.969   8.1178 4.871025 12.07642 
1 1 1    1  -25    4 o  432.047   10.841  2149.99  107.288  2365.91  152.779  1939.91  150.698  452.318   14.754  409.179   16.097 43.13889 21.83541 
1 1 1    1  -25    5 o  192.656   6.6957  426.648   29.527  443.723   42.744  411.065   40.835  196.196   9.5322  188.828   9.4635 7.367584 13.43203 
1 1 1    1  -25    6 o  493.821   12.120  2810.75  137.209  2925.65  194.954  2697.98  193.144  502.205   16.958  482.058   17.507 20.14697 24.37335 
1 1 1    1  -25    7 o  311.656   8.6071  1117.41   61.435  1142.02   87.705  1093.70   86.083  314.498   12.188  307.755   12.226 6.742676 17.26313 
1 1 1    1  -25    8 o  299.002   12.032  1032.47   82.302  1032.47   82.302   0.0000   0.0000  299.002   12.032  ?   ?  0.000000 12.03164 
1 1 1    1  -25    9 o  309.082   12.268  1103.80   86.754  1103.80   86.754   0.0000   0.0000  309.082   12.268  ?   ?  0.000000 12.26824 
1 1 1    1  -25   10 o  121.484   8.5969  170.574   23.787  170.574   23.787   0.0000   0.0000  121.484   8.5969  ?   ?  0.000000 8.596904 
1 1 1    1  -25   11 o  403.998   10.366  1881.75   95.925  1964.45  136.308  1800.60  135.018  411.661   14.466  393.937   14.978 17.72379 20.82350 
1 1 1    1  -25   12 o  204.750   9.6721  483.907   45.271   0.0000   0.0000  483.907   45.271  ?   ?   204.750   9.6721 0.000000 9.672112 
1 1 1    1  -25   13 o  285.679   8.1840  939.685   53.542  933.445   76.173  945.779   75.275  284.059   11.723  285.980   11.505 -1.921722 16.42548 
1 1 1    1  -25   14 o   43.511   9.5170   22.661   9.2282   0.0000   0.0000   22.661   9.2282  ?   ?    43.511   9.5170 0.000000 9.517047 
1 1 1    1  -25   15 o  132.899   6.0923  203.345   18.512  232.461   26.904  177.167   25.511  141.862   8.3093  123.679   9.0605 18.18303 12.29374 
1 1 1    1  -25   16 o  165.895   6.4369  316.810   24.433  313.390   35.054  320.042   34.074  164.608   9.3276  166.407   8.9652 -1.799377 12.93757 
1 1 1    1  -25   17 o  200.924   6.8814  464.890   31.649  493.053   45.229  437.868   44.304  206.486   9.5809  194.489   9.9700 11.99712 13.82735 
1 1 1    1  -25   18 o  132.465   6.1293  202.168   18.562  247.007   26.955  161.725   25.599  146.191   8.0743  117.969   9.5474 28.22203 12.50387 
1 1 1    1  -25   19 o   81.466   8.7420   77.449   16.071   77.449   16.071   0.0000   0.0000   81.466   8.7420  ?   ?  0.000000 8.741965 
1 1 1    1  -25   20 o  263.247   7.8560  799.793   47.356  860.424   67.426  740.771   66.525  272.224   10.826  252.336   11.531 19.88768 15.81656 
1 1 1    1  -25   21 o  151.053   9.1370  264.780   31.492  264.780   31.492   0.0000   0.0000  151.053   9.1370  ?   ?  0.000000 9.137050 
1 1 1    1  -25   22 o   72.197   6.1330   60.429   10.055   63.031   14.456   57.990   13.994   73.325   8.7740   70.269   8.8852 3.056076 12.48719 
1 1 1    1  -25   23 o  134.447   6.1422  208.583   18.881  209.056   27.047  208.133   26.369  134.121   8.8463  133.866   8.6386 0.2550964 12.36456 
1 1 1    1  -25   24 o  165.893   6.6547  317.791   25.257  275.300   35.413  361.778   36.031  153.626   10.112  176.513   8.9334 -22.88718 13.49263 
1 1 1    1  -25   25 o  123.973   9.0003  179.125   25.405   0.0000   0.0000  179.125   25.405  ?   ?   123.973   9.0003 0.000000 9.000315 
1 1 1    1  -25   26 o  181.187   9.8039  383.098   40.570   0.0000   0.0000  383.098   40.570  ?   ?   181.187   9.8039 0.000000 9.803937 
1 1 1    1  -25   27 o  226.916   7.4297  596.601   38.597  559.286   54.328  634.626   54.843  218.354   10.888  232.905   10.297 -14.55142 14.98580 
1 1 1    1  -25   28 o  179.241   6.9108  372.212   28.343  350.302   40.215  393.838   39.953  172.794   10.198  183.513   9.5297 -10.71877 13.95727 
1 1 1    1  -25   29 o  189.684   7.0288  417.623   30.511  418.723   43.261  416.535   43.039  188.720   10.036  188.237   10.010 0.4827271 14.17425 
1 1 1    1  -25   30 o   21.045   9.5086  -4.9147   9.7761  -4.9147   9.7761   0.0000   0.0000   21.045   9.5086  ?   ?  0.000000 9.508557 
1 1 1    1  -25   31 o  115.350   6.5181  155.078   17.166  166.754   23.949  142.740   24.618  118.814   8.8563  109.462   9.9179 9.352356 13.29662 
1 1 1    1  -25   32 o   60.671   12.279   46.066   16.491   46.066   16.491   0.0000   0.0000   60.671   12.279  ?   ?  0.000000 12.27890 
1 1 1    1  -25   33 o   47.146   9.0981   27.280   9.4769   45.009   14.658   14.547   12.422   60.144   11.038   35.644   12.406 24.50003 16.60541 
1 1 1    1  -25   34 o   25.972   9.9147   6.0697   8.2095   14.968   11.881  -2.0612   11.357   35.544   12.142   23.951   10.571 11.59245 16.09896 
1 1 1    1  -25   35 o   49.984   8.3228   30.634   9.2014   26.711   12.469   35.325   13.634   45.369   11.859   52.329   11.664 -6.959465 16.63337 
1 1 1    1  -25   36 o   71.115   9.7024   63.059   15.406   0.0000   0.0000   63.059   15.406  ?   ?    71.115   9.7024 0.000000 9.702450 
1 1 1    1  -25   37 o   36.443   10.051   17.177   8.6680   10.182   12.513   23.630   12.019   31.439   12.178   42.037   11.924 -10.59748 17.04375 
1 1 1    1  -25   38 o   29.696   9.4058   11.109   7.1787   6.8991   10.556   14.731   9.7912   27.711   11.047   33.735   11.013 -6.023525 15.59929 
1 1 1    1  -25   39 o   91.475   7.1562  102.353   14.887  107.402   20.760   97.008   21.361   90.964   10.127   85.365   11.184 5.599838 15.08772 
1 1 1    1  -25   40 o   20.606   8.8315   1.0803   7.4545 -10.2532   11.698   8.8292   9.6729   20.107   9.5229   28.153   10.759 -8.046219 14.36772 
1 1 1    1  -25   41 o   26.417   11.228   4.5347   11.872   4.5347   11.872   0.0000   0.0000   26.417   11.228  ?   ?  0.000000 11.22834 
1 1 1    1  -25   42 o   19.980   9.5433 -11.0729   12.258 -11.0729   12.258   0.0000   0.0000   19.980   9.5433  ?   ?  0.000000 9.543285 
1 1 1    1  -24    0 o   98.710   6.0696  112.221   13.668  104.170   18.934  120.984   19.752   94.821   8.8110  102.282   8.5007 -7.460800 12.24317 
1 1 1    1  -24    1 o  219.713   7.1488  554.704   35.959  541.051   51.535  567.659   50.200  216.685   10.405  222.017   9.8880 -5.332001 14.35396 
1 1 1    1  -24    2 o  394.357   14.299  1795.10  129.055   0.0000   0.0000  1795.10  129.055  ?   ?   394.357   14.299 0.000000 14.29902 
1 1 1    1  -24    3 o  255.199   10.654  750.174   62.189   0.0000   0.0000  750.174   62.189  ?   ?   255.199   10.654 0.000000 10.65352 
1 1 1    1  -24    4 o  558.298   13.414  3591.15  171.680  3795.33  243.818  3390.38  241.779  572.302   18.609  540.572   19.542 31.72961 26.98515 
1 1 1    1  -24    5 o  338.223   9.0731  1315.33   70.286  1354.92  100.299  1277.13   98.523  342.756   12.787  332.732   12.941 10.02362 18.19298 
1 1 1    1  -24    6 o  292.571   8.2572  983.953   55.326  1007.01   79.074  961.845   77.436  295.561   11.694  288.843   11.719 6.717468 16.55512 
1 1 1    1  -24    7 o  363.537   9.5592  1520.26   79.596  1560.19  113.377  1481.45  111.771  367.641   13.475  358.201   13.636 9.439972 19.17114 
1 1 1    1  -24    8 o  133.847   6.0521  206.015   18.522  218.605   26.960  194.761   25.490  137.666   8.5855  129.909   8.6078 7.757431 12.15746 
1 1 1    1  -24    9 o   53.392   10.384   33.917   12.252   33.917   12.252   0.0000   0.0000   53.392   10.384  ?   ?  0.000000 10.38396 
1 1 1    1  -24   10 o  298.353   12.007  1027.47   81.953  1027.47   81.953   0.0000   0.0000  298.353   12.007  ?   ?  0.000000 12.00671 
1 1 1    1  -24   11 o  293.938   11.722  997.373   78.827   0.0000   0.0000  997.373   78.827  ?   ?   293.938   11.722 0.000000 11.72180 
1 1 1    1  -24   12 o  269.422   7.8933  834.974   48.699  829.674   69.330  840.135   68.421  268.066   11.307  269.792   11.086 -1.725281 15.83543 
1 1 1    1  -24   13 o  243.868   7.4890  684.105   41.818  686.596   59.646  681.697   58.646  243.865   10.695  243.015   10.552 0.8499451 15.02455 
1 1 1    1  -24   14 o  132.041   6.0893  200.641   18.383  208.004   26.569  193.880   25.461  134.177   8.6842  129.529   8.6235 4.647507 12.23845 
1 1 1    1  -24   15 o  184.784   9.2936  394.214   39.242   0.0000   0.0000  394.214   39.242  ?   ?   184.784   9.2936 0.000000 9.293605 
1 1 1    1  -24   16 o  286.717   11.623  951.328   76.240   0.0000   0.0000  951.328   76.240  ?   ?   286.717   11.623 0.000000 11.62342 
1 1 1    1  -24   17 o  163.410   6.3773  307.333   23.844  300.166   33.992  314.276   33.456  161.125   9.2415  164.934   8.8811 -3.809006 12.81715 
1 1 1    1  -24   18 o  275.672   8.0330  875.704   50.711  981.117   72.185  772.986   71.256  291.187   10.833  258.111   12.076 33.07657 16.22273 
1 1 1    1  -24   19 o  241.051   7.4759  669.516   41.261  758.822   58.825  583.022   57.892  256.114   10.039  224.156   11.302 31.95775 15.11669 
1 1 1    1  -24   20 o  296.307   12.029  1020.41   81.539  1020.41   81.539   0.0000   0.0000  296.307   12.029  ?   ?  0.000000 12.02896 
1 1 1    1  -24   21 o  121.893   6.0427  171.302   16.833  183.460   24.033  159.595   23.584  125.827   8.3794  117.244   8.8396 8.582481 12.18000 
1 1 1    1  -24   22 o  235.045   10.564  641.770   56.778  641.770   56.778   0.0000   0.0000  235.045   10.564  ?   ?  0.000000 10.56423 
1 1 1    1  -24   23 o   85.382   9.1180   85.269   17.571   85.269   17.571   0.0000   0.0000   85.382   9.1180  ?   ?  0.000000 9.118010 
1 1 1    1  -24   24 o  108.662   6.1231  136.381   15.191  173.505   22.286  104.159   20.762  122.304   7.9923   94.300   9.7444 28.00402 12.60276 
1 1 1    1  -24   25 o  186.040   6.8539  399.673   29.181  363.458   40.969  436.968   41.575  176.608   10.162  193.924   9.3797 -17.31589 13.82916 
1 1 1    1  -24   26 o   75.011   10.688   66.786   17.860   0.0000   0.0000   66.786   17.860  ?   ?    75.011   10.688 0.000000 10.68808 
1 1 1    1  -24   27 o  260.262   11.283  793.391   67.157   0.0000   0.0000  793.391   67.157  ?   ?   260.262   11.283 0.000000 11.28268 
1 1 1    1  -24   28 o  201.592   7.0129  470.413   32.360  425.736   45.503  516.131   46.030  190.625   10.453  210.299   9.5729 -19.67393 14.17381 
1 1 1    1  -24   29 o   86.460   6.4155   86.835   12.625   64.546   17.301  112.223   18.465   73.546   10.565   97.954   8.3011 -24.40776 13.43566 
1 1 1    1  -24   30 o  177.329   6.8473  364.871   27.783  371.320   39.685  358.672   38.909  177.781   9.7751  174.728   9.7525 3.052979 13.80810 
1 1 1    1  -24   31 f   98.400   6.8758  112.941   15.413  102.600   21.922  123.049   21.673   92.687   10.502  101.994   9.3741 -9.307854 14.07733 
1 1 1    1  -24   32 f   82.878   7.2156   80.668   13.573   78.991   19.367   82.286   19.027   80.865   10.710   82.731   10.252 -1.865509 14.82574 
1 1 1    1  -24   33 o   72.985   10.024   64.585   16.329   64.585   16.329   0.0000   0.0000   72.985   10.024  ?   ?  0.000000 10.02389 
1 1 1    1  -24   34 f   23.664   9.4083   3.8694   7.6360   23.466   12.151  -8.9191   9.8164   43.059   11.909   19.159   8.9639 23.90047 14.90591 
1 1 1    1  -24   36 f   28.413   9.3530   9.5636   7.0553   9.8584   10.146   9.2877   9.8170   30.317   11.134   29.655   10.941 0.6621590 15.60990 
1 1 1    1  -24   37 o  121.998   9.5536  183.948   26.506   0.0000   0.0000  183.948   26.506  ?   ?   121.998   9.5536 0.000000 9.553564 
1 1 1    1  -24   38 o   84.634   6.8128   86.195   13.107   83.217   19.184   88.802   17.949   80.508   10.656   84.114   9.4727 -3.606316 14.25758 
1 1 1    1  -24   39 o   67.305   8.0457   56.230   12.168   45.773   16.970   67.297   17.458   57.069   13.230   71.495   11.004 -14.42602 17.20771 
1 1 1    1  -24   40 o   84.445   7.2485   87.561   13.896   94.887   19.302   79.676   20.023   85.430   10.048   76.606   11.778 8.824158 15.48146 
1 1 1    1  -24   41 o   46.875   9.8353   29.243   10.231   42.467   16.002   20.099   13.307   54.076   13.057   37.636   12.850 16.44002 18.31996 
1 1 1    1  -24   42 o   49.077   14.023   37.766   16.563   37.766   16.563   0.0000   0.0000   49.077   14.023  ?   ?  0.000000 14.02314 
1 1 1    1  -24   43 o   31.936   12.774   13.434   14.161   13.434   14.161   0.0000   0.0000   31.936   12.774  ?   ?  0.000000 12.77388 
1 1 1    1  -23    0 o  117.002   6.0995  157.466   16.304  149.433   22.943  165.660   23.173  113.738   8.8693  119.825   8.4908 -6.087227 12.27841 
1 1 1    1  -23    1 f  291.358   8.2387  975.230   54.973  939.854   78.660  1009.00   76.857  285.649   12.039  296.067   11.345 -10.41821 16.54233 
1 1 1    1  -23    2 o  581.567   13.933  3892.99  185.754  3896.96  263.755  3889.08  261.648  580.288   19.856  579.739   19.716 0.5483398 27.98203 
1 1 1    1  -23    3 o  572.821   19.496  3796.29  255.638   0.0000   0.0000  3796.29  255.638  ?   ?   572.821   19.496 0.000000 19.49575 
1 1 1    1  -23    4 o  323.211   12.365  1203.19   91.450   0.0000   0.0000  1203.19   91.450  ?   ?   323.211   12.365 0.000000 12.36514 
1 1 1    1  -23    5 f   66.666   6.1290   51.415   9.2621   35.566   13.845   64.252   12.461   54.610   11.427   74.458   7.3979 -19.84851 13.61273 
1 1 1    1  -23    6 o   66.267   6.0757   50.800   9.1271   52.267   13.904   49.690   12.099   66.817   9.3313   65.270   8.2714 1.547073 12.46955 
1 1 1    1  -23    7 o  402.355   10.291  1861.70   94.844  1942.38  134.922  1782.88  133.350  410.357   14.365  393.045   14.826 17.31219 20.64361 
1 1 1    1  -23    8 o  545.167   18.846  3442.46  235.183  3442.46  235.183   0.0000   0.0000  545.167   18.846  ?   ?  0.000000 18.84649 
1 1 1    1  -23    9 o  437.837   11.016  2206.20  110.483  2234.77  156.929  2178.12  155.573  439.782   15.590  434.150   15.657 5.631592 22.09513 
1 1 1    1  -23   10 o  202.574   9.5942  472.726   44.428   0.0000   0.0000  472.726   44.428  ?   ?   202.574   9.5942 0.000000 9.594165 
1 1 1    1  -23   11 o  217.671   10.160  546.102   50.558  546.102   50.558   0.0000   0.0000  217.671   10.160  ?   ?  0.000000 10.15993 
1 1 1    1  -23   12 o  141.074   8.9359  229.678   28.750  229.678   28.750   0.0000   0.0000  141.074   8.9359  ?   ?  0.000000 8.935876 
1 1 1    1  -23   13 o  259.199   7.7304  772.560   45.883  801.745   65.414  744.295   64.374  263.649   10.846  253.976   11.083 9.673569 15.50732 
1 1 1    1  -23   14 o  120.893   6.0090  168.193   16.601  179.074   24.074  158.326   22.924  124.515   8.4846  117.031   8.6046 7.484253 12.08425 
1 1 1    1  -23   15 o  285.738   8.1829  939.539   53.546  956.717   76.200  922.783   75.261  287.779   11.574  282.608   11.642 5.170929 16.41602 
1 1 1    1  -23   16 o  271.737   11.239  853.287   69.861   0.0000   0.0000  853.287   69.861  ?   ?   271.737   11.239 0.000000 11.23901 
1 1 1    1  -23   17 o  120.961   8.4205  169.183   23.204   0.0000   0.0000  169.183   23.204  ?   ?   120.961   8.4205 0.000000 8.420481 
1 1 1    1  -23   18 o  262.706   7.8166  794.704   47.022  836.512   66.864  753.795   66.141  268.965   10.867  255.199   11.334 13.76598 15.70145 
1 1 1    1  -23   19 o  156.465   6.3076  281.808   22.578  273.468   32.142  289.931   31.723  153.763   9.1601  158.398   8.7705 -4.634308 12.68183 
1 1 1    1  -23   20 o  287.279   8.2433  951.480   54.232  937.136   76.870  965.694   76.523  284.234   11.823  288.606   11.590 -4.372040 16.55609 
1 1 1    1  -23   21 o  277.693   8.0937  889.422   51.469  973.127   73.115  807.194   72.467  289.716   11.029  263.535   12.027 26.18097 16.31800 
1 1 1    1  -23   22 o  197.779   6.8737  450.832   31.118  476.685   44.343  425.747   43.679  202.866   9.5618  191.605   9.9785 11.26080 13.82026 
1 1 1    1  -23   23 o  227.788   10.443  602.523   54.388  602.523   54.388   0.0000   0.0000  227.788   10.443  ?   ?  0.000000 10.44304 
1 1 1    1  -23   24 o  184.452   9.6300  395.006   40.579  395.006   40.579   0.0000   0.0000  184.452   9.6300  ?   ?  0.000000 9.629984 
1 1 1    1  -23   25 o   67.174   6.1369   52.382   9.3462   45.790   13.723   58.085   12.764   62.082   9.9808   70.467   8.0452 -8.384655 12.81957 
1 1 1    1  -23   26 o   93.502   6.2317  101.151   13.281   86.591   18.375  117.079   19.219   85.916   9.4872  100.261   8.4399 -14.34531 12.69801 
1 1 1    1  -23   27 o  140.623   6.4200  228.456   20.642  218.872   28.536  238.975   29.895  137.083   9.1325  143.262   9.1506 -6.178299 12.92812 
1 1 1    1  -23   28 o  153.577   9.4870  275.188   33.238   0.0000   0.0000  275.188   33.238  ?   ?   153.577   9.4870 0.000000 9.487040 
1 1 1    1  -23   29 f   47.277   8.7332   26.759   9.1165   43.971   11.997   3.2396   14.024   60.910   8.8507   30.069   12.452 30.84118 15.27685 
1 1 1    1  -23   30 o  106.522   6.3570  131.560   15.453  115.707   21.730  147.781   21.980   99.108   9.6877  112.412   8.5947 -13.30388 12.95068 
1 1 1    1  -23   31 o  223.481   7.3730  580.408   37.722  580.107   53.337  580.708   53.356  221.863   10.517  221.979   10.515 -0.1163177 14.87166 
1 1 1    1  -23   32 o  106.621   9.7148  134.796   23.485  134.796   23.485   0.0000   0.0000  106.621   9.7148  ?   ?  0.000000 9.714765 
1 1 1    1  -23   33 o   17.603   8.1544  -6.3249   7.8111   5.7682   11.348 -17.2130   10.768   28.828   11.467   17.728   8.5870 11.09988 14.32557 
1 1 1    1  -23   35 o   75.967   7.2173   68.461   12.418   81.068   17.671   56.158   17.455   81.714   9.6171   66.860   11.821 14.85338 15.23860 
1 1 1    1  -23   36 o  103.125   6.5291  125.538   15.356  153.137   22.272  100.530   21.201  112.722   8.6859   90.207   10.445 22.51479 13.58463 
1 1 1    1  -23   37 f   43.527   9.6046   23.939   9.3265   25.066   13.459   22.899   12.935   43.630   12.695   41.856   12.516 1.773823 17.82730 
1 1 1    1  -23   38 o   91.600   10.489  106.055   21.628   0.0000   0.0000  106.055   21.628  ?   ?    91.600   10.489 0.000000 10.48878 
1 1 1    1  -23   39 o   17.664   8.1067  -4.3627   7.4671   2.9769   11.789  -9.2803   9.6497   26.354   11.195   18.418   8.7011 7.935089 14.17845 
1 1 1    1  -23   40 f   67.006   8.2125   56.036   12.351   53.237   17.765   58.656   17.185   61.761   12.961   65.900   11.809 -4.139858 17.53413 
1 1 1    1  -23   41 o   49.899   10.179   33.059   11.249   48.028   16.270   19.351   15.570   58.519   12.507   37.522   13.790 20.99745 18.61736 
1 1 1    1  -23   42 o   80.852   7.5639   81.542   13.857   68.199   19.712   94.578   19.483   68.862   12.962   84.368   10.286 -15.50628 16.54748 
1 1 1    1  -23   43 o   50.020   13.824   39.300   16.380   39.300   16.380   0.0000   0.0000   50.020   13.824  ?   ?  0.000000 13.82413 
1 1 1    1  -23   44 o   58.979   12.071   51.366   15.771   51.366   15.771   0.0000   0.0000   58.979   12.071  ?   ?  0.000000 12.07123 
1 1 1    1  -22    0 o  340.364   13.031  1333.53  101.488  1333.53  101.488   0.0000   0.0000  340.364   13.031  ?   ?  0.000000 13.03094 
1 1 1    1  -22    1 o  130.497   5.9321  195.710   17.700  189.323   25.705  201.469   24.408  128.137   8.8042  132.261   8.0889 -4.123428 11.95596 
1 1 1    1  -22    2 o  252.748   7.5738  733.556   43.834  706.295   62.830  759.406   61.184  247.741   11.091  256.963   10.408 -9.222183 15.20986 
1 1 1    1  -22    3 f  496.337   12.136  2830.47  138.084  2891.65  196.248  2770.48  194.326  500.795   17.119  490.143   17.322 10.65198 24.35392 
1 1 1    1  -22    4 o  372.008   13.662  1593.26  116.310   0.0000   0.0000  1593.26  116.310  ?   ?   372.008   13.662 0.000000 13.66173 
1 1 1    1  -22    5 f  552.746   18.872  3527.29  238.786   0.0000   0.0000  3527.29  238.786  ?   ?   552.746   18.872 0.000000 18.87211 
1 1 1    1  -22    6 o  386.512   9.9800  1716.53   88.355  1755.25  125.715  1678.73  124.204  390.385   14.070  381.750   14.217 8.634460 20.00262 
1 1 1    1  -22    7 o  349.160   13.269  1404.02  106.019  1404.02  106.019   0.0000   0.0000  349.160   13.269  ?   ?  0.000000 13.26935 
1 1 1    1  -22    8 o  281.138   8.0719  907.892   51.969  911.146   74.194  904.758   72.816  281.331   11.528  280.360   11.353 0.9712219 16.18009 
1 1 1    1  -22    9 o   93.024   5.8376   99.652   12.386   70.291   17.930  126.454   17.131   77.539   10.345  104.731   7.1785 -27.19162 12.59145 
1 1 1    1  -22   10 o  358.829   9.4957  1480.06   78.042  1431.83  110.948  1527.30  109.799  352.377   13.761  364.041   13.179 -11.66418 19.05348 
1 1 1    1  -22   11 o  794.019   18.548  7291.49  337.616  7215.78  478.007  7366.86  476.918  785.788   26.574  794.175   26.232 -8.386597 37.33987 
1 1 1    1  -22   12 o  577.745   19.834  3873.69  262.306  3873.69  262.306   0.0000   0.0000  577.745   19.834  ?   ?  0.000000 19.83435 
1 1 1    1  -22   13 o  442.801   15.873  2268.33  160.862  2268.33  160.862   0.0000   0.0000  442.801   15.873  ?   ?  0.000000 15.87261 
1 1 1    1  -22   14 o   89.705   5.8767   92.745   12.019   90.901   17.330   94.454   16.682   88.518   8.6506   90.307   8.1455 -1.788971 11.88198 
1 1 1    1  -22   15 o  149.094   6.2137  255.622   21.191  250.096   30.574  260.730   29.398  147.194   9.1053  150.362   8.5640 -3.167862 12.49998 
1 1 1    1  -22   16 o  160.500   6.3663  296.254   23.377  304.672   33.525  288.287   32.615  162.498   9.0351  158.054   9.0393 4.444229 12.78050 
1 1 1    1  -22   17 o  230.430   10.289  612.940   54.214   0.0000   0.0000  612.940   54.214  ?   ?   230.430   10.289 0.000000 10.28899 
1 1 1    1  -22   18 o  299.462   11.956  1037.41   81.912   0.0000   0.0000  1037.41   81.912  ?   ?   299.462   11.956 0.000000 11.95583 
1 1 1    1  -22   19 o  348.367   9.3388  1399.19   74.513  1454.61  105.663  1344.37  105.094  354.234   13.034  340.391   13.495 13.84341 18.76141 
1 1 1    1  -22   20 o  294.153   8.3612  997.062   56.324  1075.27   79.954  920.011   79.359  304.780   11.464  281.668   12.320 23.11209 16.82863 
1 1 1    1  -22   21 o  323.687   8.8948  1208.63   65.940  1357.03   93.591  1062.36   92.919  342.134   11.951  302.203   13.446 39.93045 17.98960 
1 1 1    1  -22   22 o  212.238   7.0711  518.978   34.356  570.325   48.942  469.092   48.240  222.024   9.6387  201.137   10.498 20.88718 14.25201 
1 1 1    1  -22   23 o  152.983   6.3277  269.681   22.144  299.767   31.804  241.375   30.850  160.949   8.6516  144.248   9.3800 16.70149 12.76066 
1 1 1    1  -22   24 o   94.337   8.6072  103.597   18.409  103.597   18.409   0.0000   0.0000   94.337   8.6072  ?   ?  0.000000 8.607202 
1 1 1    1  -22   25 o  196.054   9.7537  446.237   43.700  446.237   43.700   0.0000   0.0000  196.054   9.7537  ?   ?  0.000000 9.753733 
1 1 1    1  -22   26 o  170.713   6.5639  336.254   25.640  341.087   36.524  331.556   36.003  171.367   9.3323  168.949   9.3320 2.418015 13.19762 
1 1 1    1  -22   27 o  259.343   7.8839  777.801   46.818  767.808   65.980  787.935   66.443  256.501   11.248  259.876   11.179 -3.374512 15.85841 
1 1 1    1  -22   28 f   97.263   6.5375  109.576   14.492  129.290   19.923   87.426   21.119  105.371   8.3152   85.944   10.968 19.42680 13.76404 
1 1 1    1  -22   29 o  136.386   9.4026  217.197   29.218   0.0000   0.0000  217.197   29.218  ?   ?   136.386   9.4026 0.000000 9.402576 
1 1 1    1  -22   30 o  157.162   6.6005  285.801   23.728  286.144   33.137  285.440   33.991  156.544   9.2754  156.270   9.5336 0.2740173 13.30119 
1 1 1    1  -22   31 o   56.912   10.910   39.227   13.716   39.227   13.716   0.0000   0.0000   56.912   10.910  ?   ?  0.000000 10.90997 
1 1 1    1  -22   32 o   71.278   7.2433   59.562   11.671   46.571   15.946   74.551   17.129   61.791   11.685   79.215   9.6299 -17.42350 15.14197 
1 1 1    1  -22   33 o  161.926   9.6694  309.912   35.730   0.0000   0.0000  309.912   35.730  ?   ?   161.926   9.6694 0.000000 9.669436 
1 1 1    1  -22   34 o  158.903   6.7544  294.797   24.549  303.423   34.759  286.212   34.675  159.788   9.5324  155.014   9.8080 4.773834 13.67714 
1 1 1    1  -22   35 o   65.584   11.543   53.516   16.721   53.516   16.721   0.0000   0.0000   65.584   11.543  ?   ?  0.000000 11.54265 
1 1 1    1  -22   36 o   36.973   10.168   17.081   8.8853   13.907   12.806   20.027   12.338   35.152   12.564   39.932   12.283 -4.780510 17.57081 
1 1 1    1  -22   37 o   32.833   12.060   11.724   11.906   11.724   11.906   0.0000   0.0000   32.833   12.060  ?   ?  0.000000 12.06006 
1 1 1    1  -22   38 o  180.177   7.0608  386.613   29.108  375.601   40.764  398.070   41.578  174.008   10.265  179.291   10.157 -5.282700 14.44067 
1 1 1    1  -22   40 o   42.494   10.122   23.690   9.7186   23.877   15.175   23.561   12.654   41.422   13.720   41.463   12.375 -0.4104233E-01 18.47653 
1 1 1    1  -22   41 o  112.484   6.9843  153.873   17.921  152.418   25.478  155.299   25.213  108.297   10.390  109.612   10.149 -1.314964 14.52400 
1 1 1    1  -22   42 o   15.307   7.2911  -7.8893   7.0523  -3.5390   9.4138 -13.4536   10.647   20.278   9.2285   17.983   8.6683 2.294558 12.66119 
1 1 1    1  -22   43 o   22.780   9.7597   2.1383   9.0977   26.662   13.378 -18.9622   12.409   42.353   12.743   18.221   8.9128 24.13206 15.55051 
1 1 1    1  -22   44 o   36.227   13.363   19.815   14.643   19.815   14.643   0.0000   0.0000   36.227   13.363  ?   ?  0.000000 13.36310 
1 1 1    1  -22   45 o   33.955   12.330   16.920   12.391   16.920   12.391   0.0000   0.0000   33.955   12.330  ?   ?  0.000000 12.32977 
1 1 1    1  -21    0 o  291.975   11.800  980.465   78.819  980.465   78.819   0.0000   0.0000  291.975   11.800  ?   ?  0.000000 11.79996 
1 1 1    1  -21    1 o  649.205   21.866  4865.32  324.965  4865.32  324.965   0.0000   0.0000  649.205   21.866  ?   ?  0.000000 21.86637 
1 1 1    1  -21    2 o  1125.62   25.918 14644.95  668.782 13578.51  946.796 15706.91  944.808  1077.87   38.378  1160.94   35.542 -83.07422 52.30813 
1 1 1    1  -21    3 o  546.414   13.205  3429.78  165.410  3312.30  234.841  3545.45  233.019  535.990   19.143  554.685   18.350 -18.69543 26.51794 
1 1 1    1  -21    4 o  841.831   19.396  8162.25  374.314  8688.98  530.308  7639.27  528.416  866.299   26.735  811.695   28.442 54.60376 39.03453 
1 1 1    1  -21    5 o  144.388   8.4477  240.003   27.840   0.0000   0.0000  240.003   27.840  ?   ?   144.388   8.4477 0.000000 8.447743 
1 1 1    1  -21    7 o  447.343   11.177  2297.92  114.624  2271.42  162.812  2323.95  161.404  444.050   16.020  449.206   15.698 -5.155548 22.42912 
1 1 1    1  -21    8 o  705.913   16.560  5735.82  267.991  5755.53  379.664  5716.25  378.331  705.243   23.516  702.830   23.514 2.412537 33.25577 
1 1 1    1  -21    9 o  222.701   9.9723  570.551   50.783   0.0000   0.0000  570.551   50.783  ?   ?   222.701   9.9723 0.000000 9.972326 
1 1 1    1  -21   10 o  220.361   7.0818  557.675   35.728  580.492   50.992  535.671   50.075  224.623   9.9271  215.740   10.153 8.882813 14.19995 
1 1 1    1  -21   11 o  499.495   12.211  2868.41  139.829  3086.03  198.342  2653.36  197.160  517.144   16.752  479.235   17.978 37.90927 24.57340 
1 1 1    1  -21   12 o  262.755   7.7595  793.126   46.688  817.933   66.504  769.019   65.560  266.550   10.907  258.424   11.092 8.126312 15.55618 
1 1 1    1  -21   13 o  114.122   8.8095  150.465   22.869  150.465   22.869   0.0000   0.0000  114.122   8.8095  ?   ?  0.000000 8.809510 
1 1 1    1  -21   14 o   62.074   9.9731   45.401   13.711   45.401   13.711   0.0000   0.0000   62.074   9.9731  ?   ?  0.000000 9.973078 
1 1 1    1  -21   15 o  167.899   6.3905  324.017   24.552  298.636   35.073  348.407   34.381  160.893   9.5519  173.920   8.6504 -13.02689 12.88678 
1 1 1    1  -21   16 o  379.441   9.8944  1657.33   85.993  1758.67  121.977  1557.19  121.251  390.134   13.660  366.902   14.444 23.23184 19.87987 
1 1 1    1  -21   17 o  291.401   8.2863  976.857   55.298  1052.82   78.554  902.235   77.857  302.053   11.365  279.442   12.183 22.61127 16.66079 
1 1 1    1  -21   18 o  355.773   13.425  1464.95  109.298   0.0000   0.0000  1464.95  109.298  ?   ?   355.773   13.425 0.000000 13.42520 
1 1 1    1  -21   19 o  276.380   11.387  882.894   71.995   0.0000   0.0000  882.894   71.995  ?   ?   276.380   11.387 0.000000 11.38748 
1 1 1    1  -21   20 o  155.083   6.3137  276.763   22.400  312.971   32.180  242.731   31.198  164.675   8.5536  144.847   9.4471 19.82788 12.74408 
1 1 1    1  -21   21 o  314.253   8.7194  1138.27   62.755  1182.40   88.966  1094.58   88.533  319.456   12.170  307.228   12.597 12.22794 17.51588 
1 1 1    1  -21   22 o  219.239   7.1485  553.500   35.880  603.508   51.100  504.870   50.391  228.488   9.7784  208.794   10.562 19.69379 14.39358 
1 1 1    1  -21   23 o  138.629   6.1536  221.380   19.507  201.632   27.692  240.831   27.484  131.867   9.2186  144.312   8.3432 -12.44469 12.43347 
1 1 1    1  -21   24 o  124.915   6.0608  179.860   17.304  171.252   24.599  188.292   24.346  121.484   8.8945  127.499   8.3759 -6.015022 12.21758 
1 1 1    1  -21   25 o  137.571   8.9522  219.569   28.080  219.569   28.080   0.0000   0.0000  137.571   8.9522  ?   ?  0.000000 8.952247 
1 1 1    1  -21   26 o  177.608   9.4874  366.147   38.489  366.147   38.489   0.0000   0.0000  177.608   9.4874  ?   ?  0.000000 9.487447 
1 1 1    1  -21   27 o  233.758   7.4048  631.057   39.630  601.361   56.028  660.791   56.063  227.229   10.787  238.386   10.283 -11.15633 14.90279 
1 1 1    1  -21   28 o  158.771   6.5028  291.002   23.618  265.277   33.392  316.756   33.411  150.914   9.7034  165.171   8.8562 -14.25751 13.13727 
1 1 1    1  -21   29 o  132.017   6.4589  201.441   19.488  179.839   27.031  224.819   28.121  124.087   9.5767  138.990   8.8719 -14.90305 13.05466 
1 1 1    1  -21   31 o  179.584   6.7592  373.235   27.777  361.930   39.122  384.728   39.445  175.935   9.7379  181.488   9.5141 -5.552414 13.61410 
1 1 1    1  -21   32 o  100.513   6.5177  117.339   14.937  104.456   20.465  132.028   21.852   94.066   9.6258  106.019   9.0785 -11.95284 13.23159 
1 1 1    1  -21   33 o   74.512   7.4001   65.142   12.474   24.733   17.740  104.660   17.543   45.605   14.820   94.408   8.1866 -48.80264 16.93074 
1 1 1    1  -21   34 o  164.792   6.7834  316.345   25.571  312.751   36.117  319.957   36.210  162.480   9.7411  164.396   9.6507 -1.915878 13.71222 
1 1 1    1  -21   35 o   38.937   12.857   18.042   13.328   18.042   13.328   0.0000   0.0000   38.937   12.857  ?   ?  0.000000 12.85698 
1 1 1    1  -21   36 o   57.509   12.048   41.799   15.374   41.799   15.374   0.0000   0.0000   57.509   12.048  ?   ?  0.000000 12.04819 
1 1 1    1  -21   37 o   54.365   8.8083   36.162   10.602   49.305   14.386   20.535   15.686   63.011   10.316   40.819   13.952 22.19240 17.35131 
1 1 1    1  -21   38 o   85.348   7.1472   86.936   13.856   93.108   19.138   80.137   20.086   86.902   9.7757   79.625   11.323 7.277222 14.95908 
1 1 1    1  -21   39 o   24.315   9.9799   3.4777   8.9033 -11.1308   13.407   15.002   11.908   22.161   10.403   34.985   12.148 -12.82378 15.99347 
1 1 1    1  -21   40 o   53.582   13.026   39.415   15.843   0.0000   0.0000   39.415   15.843  ?   ?    53.582   13.026 0.000000 13.02640 
1 1 1    1  -21   41 o   45.203   10.390   27.021   10.542   17.543   15.412   35.353   14.451   36.872   13.690   50.477   12.543 -13.60416 18.56708 
1 1 1    1  -21   42 o   19.626   8.8866  -3.0727   8.5937  -3.4889   12.940  -2.7444   11.494   23.943   10.866   22.913   10.335 1.030148 14.99655 
1 1 1    1  -21   43 o   22.746   9.4145   3.3671   8.0113   5.3486   10.792   0.9349   11.956   26.347   10.918   24.815   10.903 1.531696 15.42966 
1 1 1    1  -21   44 o   37.691   11.097   20.208   10.231   40.926   14.941   1.9124   14.040   52.662   12.554   26.406   11.699 26.25621 17.15989 
1 1 1    1  -21   45 f   34.678   13.159   17.632   14.407   17.632   14.407   0.0000   0.0000   34.678   13.159  ?   ?  0.000000 13.15916 
1 1 1    1  -20    0 o  1170.46   26.703 15818.80  716.501 15949.80  1014.38 15688.35  1012.20  1170.39   37.857  1160.63   38.094 9.755859 53.70568 
1 1 1    1  -20    1 o  979.923   32.094 11134.29  720.003 11134.29  720.003   0.0000   0.0000  979.923   32.094  ?   ?  0.000000 32.09442 
1 1 1    1  -20    2 o  152.969   8.8582  269.325   30.931  269.325   30.931   0.0000   0.0000  152.969   8.8582  ?   ?  0.000000 8.858235 
1 1 1    1  -20    3 o  587.333   13.991  3962.00  188.379  4079.99  267.354  3845.67  265.472  595.114   19.624  577.685   20.077 17.42950 28.07418 
1 1 1    1  -20    4 o  372.347   9.7064  1591.80   82.781  1570.29  117.875  1612.73  116.283  369.493   13.941  374.493   13.567 -4.999817 19.45304 
1 1 1    1  -20    5 o  157.200   8.9296  284.407   32.048  284.407   32.048   0.0000   0.0000  157.200   8.9296  ?   ?  0.000000 8.929645 
1 1 1    1  -20    6 o  528.974   12.821  3213.18  155.472  3198.09  220.624  3228.07  219.125  526.917   18.292  529.414   18.082 -2.496399 25.72066 
1 1 1    1  -20    7 o  141.186   8.4452  229.489   27.209   0.0000   0.0000  229.489   27.209  ?   ?   141.186   8.4452 0.000000 8.445245 
1 1 1    1  -20    8 o  462.478   16.232  2462.57  171.829   0.0000   0.0000  2462.57  171.829  ?   ?   462.478   16.232 0.000000 16.23226 
1 1 1    1  -20    9 o  616.944   14.648  4375.04  207.175  4474.65  293.591  4276.23  292.392  622.740   20.594  608.684   20.986 14.05634 29.40244 
1 1 1    1  -20   10 o  747.518   17.432  6432.64  298.731  6649.87  423.045  6216.59  421.896  758.095   24.374  732.731   25.154 25.36371 35.02595 
1 1 1    1  -20   11 o  309.933   8.5810  1103.16   60.910  1094.16   86.688  1111.93   85.601  308.355   12.288  310.878   12.034 -2.522491 17.19911 
1 1 1    1  -20   12 o  525.298   12.773  3171.92  153.820  3111.30  217.964  3232.05  217.108  519.151   18.343  529.225   17.921 -10.07452 25.64441 
1 1 1    1  -20   13 o  341.153   9.1468  1337.23   71.471  1413.38  101.571  1262.55  100.586  350.362   12.667  331.038   13.281 19.32425 18.35327 
1 1 1    1  -20   14 o  200.810   9.8197  464.337   45.067  464.337   45.067   0.0000   0.0000  200.810   9.8197  ?   ?  0.000000 9.819657 
1 1 1    1  -20   15 o  449.808   16.044  2337.85  165.178  2337.85  165.178   0.0000   0.0000  449.808   16.044  ?   ?  0.000000 16.04431 
1 1 1    1  -20   16 o  235.569   7.3530  637.738   39.660  674.923   56.534  601.704   55.652  242.059   10.211  228.476   10.655 13.58316 14.75744 
1 1 1    1  -20   17 o  198.595   6.8300  453.336   31.048  453.036   44.273  453.628   43.554  198.240   9.7722  198.389   9.6051 -0.1489105 13.70232 
1 1 1    1  -20   18 o  367.108   9.6656  1551.54   81.273  1675.10  115.251  1429.32  114.626  380.738   13.224  351.428   14.258 29.31021 19.44658 
1 1 1    1  -20   19 o  130.120   8.4609  195.506   25.101   0.0000   0.0000  195.506   25.101  ?   ?   130.120   8.4609 0.000000 8.460884 
1 1 1    1  -20   20 o  220.942   10.118  563.591   51.114   0.0000   0.0000  563.591   51.114  ?   ?   220.942   10.118 0.000000 10.11848 
1 1 1    1  -20   21 o  320.806   8.8293  1185.76   64.872  1298.66   92.015  1074.18   91.472  335.022   12.000  304.365   13.141 30.65735 17.79555 
1 1 1    1  -20   22 o  275.528   8.0350  874.427   50.697  848.220   71.768  900.531   71.626  270.649   11.594  278.972   11.223 -8.323273 16.13595 
1 1 1    1  -20   23 o  133.327   6.0979  204.708   18.589  196.313   26.393  212.972   26.185  130.210   8.8954  135.710   8.4586 -5.499649 12.27501 
1 1 1    1  -20   24 o   93.683   6.0158  101.303   12.851  124.732   18.911   81.197   17.518  103.745   8.0134   83.367   9.3261 20.37865 12.29595 
1 1 1    1  -20   25 o  194.173   6.8182  434.498   30.303  499.717   43.202  371.335   42.516  207.833   9.0895  178.825   10.416 29.00810 13.82447 
1 1 1    1  -20   26 f  332.769   12.974  1292.59   98.781  1292.59   98.781   0.0000   0.0000  332.769   12.974  ?   ?  0.000000 12.97368 
1 1 1    1  -20   27 o  129.665   8.9011  195.292   26.298  195.292   26.298   0.0000   0.0000  129.665   8.9011  ?   ?  0.000000 8.901079 
1 1 1    1  -20   28 f  281.420   8.2073  915.894   52.892  993.333   74.929  838.986   74.673  291.975   11.215  267.899   12.191 24.07645 16.56502 
1 1 1    1  -20   29 o  136.185   9.0191  215.774   27.999  215.774   27.999   0.0000   0.0000  136.185   9.0191  ?   ?  0.000000 9.019098 
1 1 1    1  -20   30 o   63.779   7.4424   47.628   10.677   51.062   14.393   43.425   15.922   65.574   9.8812   59.903   12.013 5.671227 15.55483 
1 1 1    1  -20   31 o  133.883   9.1149  209.228   27.809   0.0000   0.0000  209.228   27.809  ?   ?   133.883   9.1149 0.000000 9.114923 
1 1 1    1  -20   32 o  172.515   9.7261  348.259   38.309   0.0000   0.0000  348.259   38.309  ?   ?   172.515   9.7261 0.000000 9.726122 
1 1 1    1  -20   33 o   91.876   6.3880   98.106   13.371  101.082   18.741   95.021   19.081   92.669   8.9323   89.690   9.4210 2.979309 12.98233 
1 1 1    1  -20   34 f  124.842   6.5899  181.277   18.793  191.520   26.603  171.072   26.552  127.483   9.1641  120.245   9.7148 7.237343 13.35506 
1 1 1    1  -20   35 o  108.521   6.6192  137.508   16.389  118.413   23.183  156.586   23.172   99.357   10.329  115.025   8.8558 -15.66801 13.60546 
1 1 1    1  -20   36 f  107.728   6.7925  136.148   16.689  112.114   23.075  162.511   24.167   96.096   10.653  116.704   9.1051 -20.60809 14.01420 
1 1 1    1  -20   37 o  209.040   10.538  530.576   50.337  530.576   50.337   0.0000   0.0000  209.040   10.538  ?   ?  0.000000 10.53801 
1 1 1    1  -20   38 o  139.425   9.9623  237.361   31.632  237.361   31.632   0.0000   0.0000  139.425   9.9623  ?   ?  0.000000 9.962341 
1 1 1    1  -20   39 f   95.029   7.1343  107.855   15.429  118.483   22.194   97.917   21.463   97.758   10.046   88.262   10.834 9.496422 14.77554 
1 1 1    1  -20   40 o   66.940   7.8372   54.690   11.799   64.510   17.818   47.021   15.747   70.560   11.404   59.726   11.919 10.83369 16.49592 
1 1 1    1  -20   41 f   63.238   12.183   53.799   17.021   0.0000   0.0000   53.799   17.021  ?   ?    63.238   12.183 0.000000 12.18268 
1 1 1    1  -20   42 o   26.157   10.263   6.4729   8.9781  -1.2895   13.243   13.075   12.213   25.240   11.261   32.794   12.184 -7.554441 16.59146 
1 1 1    1  -20   43 o   70.465   7.9433   62.022   12.608   69.015   18.027   55.326   17.641   71.498   11.379   62.730   12.703 8.768753 17.05461 
1 1 1    1  -20   44 o   54.270   9.5136   38.981   11.405   54.739   16.632   24.994   15.669   62.109   12.116   40.511   13.941 21.59772 18.47046 
1 1 1    1  -20   45 o   25.978   10.013   7.5869   8.4273   3.6644   11.544   12.063   12.331   25.414   10.943   30.878   12.053 -5.463905 16.27955 
1 1 1    1  -20   46 o   25.353   11.337   0.9348   13.503   0.9348   13.503   0.0000   0.0000   25.353   11.337  ?   ?  0.000000 11.33730 
1 1 1    1  -19    0 o  772.670   17.990  6862.55  318.649  6698.83  451.685  7024.75  449.599  761.813   25.901  780.297   25.167 -18.48352 36.11454 
1 1 1    1  -19    1 o  595.446   14.200  4071.13  193.833  3996.79  275.118  4144.41  273.136  589.086   20.403  599.950   19.887 -10.86395 28.49166 
1 1 1    1  -19    2 o  282.095   11.525  914.712   74.371  914.712   74.371   0.0000   0.0000  282.095   11.525  ?   ?  0.000000 11.52458 
1 1 1    1  -19    3 o  340.027   12.978  1329.13  100.980  1329.13  100.980   0.0000   0.0000  340.027   12.978  ?   ?  0.000000 12.97845 
1 1 1    1  -19    4 o  831.189   27.389  7980.44  521.165  7980.44  521.165   0.0000   0.0000  831.189   27.389  ?   ?  0.000000 27.38857 
1 1 1    1  -19    5 o  569.950   13.672  3729.78  178.635  3656.96  253.386  3801.73  251.875  563.510   19.645  574.636   19.147 -11.12573 27.43217 
1 1 1    1  -19    6 o  539.567   13.043  3342.36  161.327  3278.83  228.848  3405.11  227.461  533.638   18.736  543.889   18.269 -10.25128 26.16853 
1 1 1    1  -19    7 o  527.437   18.098  3202.58  218.508   0.0000   0.0000  3202.58  218.508  ?   ?   527.437   18.098 0.000000 18.09846 
1 1 1    1  -19    8 o  419.639   15.009  2025.69  144.152   0.0000   0.0000  2025.69  144.152  ?   ?   419.639   15.009 0.000000 15.00885 
1 1 1    1  -19    9 o  376.775   13.835  1632.74  119.293   0.0000   0.0000  1632.74  119.293  ?   ?   376.775   13.835 0.000000 13.83471 
1 1 1    1  -19   10 o  946.502   21.785 10325.68  472.686 10257.39  668.991 10393.76  667.969  940.186   31.082  946.517   30.825 -6.330261 43.77528 
1 1 1    1  -19   11 f  378.265   9.8367  1643.19   85.227  1662.18  121.030  1624.51  120.035  380.086   13.914  375.744   13.960 4.342407 19.70946 
1 1 1    1  -19   12 o  322.197   8.7879  1192.07   64.848  1279.26   92.225  1106.81   91.202  333.517   12.082  310.121   12.856 23.39609 17.64275 
1 1 1    1  -19   13 o  469.826   11.654  2535.54  125.514  2366.48  177.823  2703.39  177.187  453.010   17.154  484.415   15.978 -31.40421 23.44233 
1 1 1    1  -19   14 o  377.788   9.8526  1639.92   85.256  1559.28  120.847  1719.83  120.297  367.868   14.357  386.471   13.599 -18.60233 19.77567 
1 1 1    1  -19   15 f  134.104   8.7102  207.333   26.633  207.333   26.633   0.0000   0.0000  134.104   8.7102  ?   ?  0.000000 8.710209 
1 1 1    1  -19   16 o  426.487   15.361  2099.78  149.939  2099.78  149.939   0.0000   0.0000  426.487   15.361  ?   ?  0.000000 15.36100 
1 1 1    1  -19   17 o  118.733   5.9280  162.156   16.084  151.685   23.082  172.040   22.425  114.567   8.8573  122.134   8.0544 -7.566704 11.97182 
1 1 1    1  -19   18 o  268.223   7.8927  827.071   48.478  856.851   68.821  797.740   68.299  272.635   11.034  263.002   11.355 9.632629 15.83300 
1 1 1    1  -19   19 o  171.832   6.5042  339.475   25.575  361.865   36.504  317.890   35.842  177.174   9.0171  165.980   9.4588 11.19359 13.06819 
1 1 1    1  -19   20 o  230.476   7.2940  610.903   38.490  681.709   54.786  541.896   54.086  243.156   9.8488  216.590   10.928 26.56627 14.71142 
1 1 1    1  -19   21 o  278.713   11.457  897.746   73.048   0.0000   0.0000  897.746   73.048  ?   ?   278.713   11.457 0.000000 11.45720 
1 1 1    1  -19   22 o   58.530   6.1080   39.774   8.0750   26.776   11.930   50.765   10.970   47.228   11.191   66.043   7.3712 -18.81502 13.40076 
1 1 1    1  -19   23 o  125.249   6.0722  180.648   17.383  205.954   25.116  157.380   24.083  133.508   8.2464  116.526   9.0874 16.98240 12.27127 
1 1 1    1  -19   24 o  227.950   7.2911  598.443   38.052  673.007   54.043  525.136   53.586  241.298   9.7902  212.850   11.019 28.44803 14.74029 
1 1 1    1  -19   25 f  183.881   6.6849  389.482   28.133  420.460   40.025  359.233   39.551  190.656   9.1845  176.073   9.8377 14.58337 13.45864 
1 1 1    1  -19   26 f  220.374   7.1998  559.891   36.324  633.072   51.592  487.953   51.151  233.824   9.6455  204.926   10.928 28.89836 14.57575 
1 1 1    1  -19   27 o  238.084   10.585  658.405   57.630   0.0000   0.0000  658.405   57.630  ?   ?   238.084   10.585 0.000000 10.58542 
1 1 1    1  -19   28 o  247.305   10.878  711.662   61.519  711.662   61.519   0.0000   0.0000  247.305   10.878  ?   ?  0.000000 10.87785 
1 1 1    1  -19   29 o  139.743   6.2359  225.337   19.927  246.759   28.235  204.082   28.126  145.847   8.4815  132.418   9.3250 13.42923 12.60517 
1 1 1    1  -19   30 o   69.264   6.5055   55.782   10.209   63.779   15.105   49.058   13.851   73.635   9.1448   64.325   9.6936 9.309158 13.32648 
1 1 1    1  -19   31 o  306.648   12.487  1105.19   87.594   0.0000   0.0000  1105.19   87.594  ?   ?   306.648   12.487 0.000000 12.48660 
1 1 1    1  -19   32 o   38.605   12.851   16.755   13.309   0.0000   0.0000   16.755   13.309  ?   ?    38.605   12.851 0.000000 12.85092 
1 1 1    1  -19   33 o  216.624   7.2726  544.236   36.064  498.348   50.501  591.994   51.520  205.859   10.738  224.772   10.024 -18.91350 14.68955 
1 1 1    1  -19   34 o   53.223   8.0534   33.684   9.5191   43.999   12.631   20.126   14.482   60.646   9.3887   41.410   13.385 19.23600 16.34924 
1 1 1    1  -19   35 o   44.808   10.212   24.631   10.255   35.554   13.775   11.049   15.361   53.678   11.538   35.333   13.544 18.34433 17.79218 
1 1 1    1  -19   36 o  175.347   6.8776  359.266   27.593  345.190   38.200  374.622   39.899  170.193   9.8328  177.305   9.8549 -7.112396 13.92131 
1 1 1    1  -19   37 o   17.000   7.9850  -7.8808   7.9189 -13.0684   15.241  -5.9625   9.2682   23.890   11.175   19.718   9.0430 4.171350 14.37535 
1 1 1    1  -19   38 o   26.063   11.622  -3.5253   14.088  -3.5253   14.088   0.0000   0.0000   26.063   11.622  ?   ?  0.000000 11.62245 
1 1 1    1  -19   39 o   58.575   13.074   45.120   17.110   45.120   17.110   0.0000   0.0000   58.575   13.074  ?   ?  0.000000 13.07392 
1 1 1    1  -19   40 o   82.125   7.4297   81.215   13.837  101.783   20.034   62.455   19.133   90.468   9.8170   68.944   12.569 21.52370 15.94810 
1 1 1    1  -19   41 o   28.826   10.567   9.2360   9.1335   8.3050   13.639   9.9930   12.298   30.876   12.471   31.163   12.073 -0.2864170 17.35762 
1 1 1    1  -19   42 o   51.017   13.041   36.440   15.308   0.0000   0.0000   36.440   15.308  ?   ?    51.017   13.041 0.000000 13.04107 
1 1 1    1  -19   43 f   80.825   7.5256   80.394   13.784   96.667   19.927   65.464   19.086   86.260   10.279   68.913   12.544 17.34781 16.21733 
1 1 1    1  -19   44 o   45.385   10.148   27.691   10.294   12.837   14.992   40.937   14.158   33.043   13.168   54.211   11.734 -21.16731 17.63720 
1 1 1    1  -19   45 o   31.858   10.912   13.757   9.5957   18.084   14.076   9.9996   13.115   35.537   13.103   30.107   12.205 5.430088 17.90642 
1 1 1    1  -19   46 o   36.087   10.923   18.568   9.8077   9.6975   14.358   26.327   13.429   30.159   12.553   41.489   12.824 -11.33000 17.94561 
1 1 1    1  -18    0 o  468.090   11.586  2514.07  124.326  2412.84  176.786  2613.13  174.877  457.995   16.867  476.729   16.024 -18.73383 23.26511 
1 1 1    1  -18    1 o  817.558   18.893  7682.46  354.099  7800.59  501.786  7565.29  499.763  822.278   26.655  809.708   26.961 12.57043 37.91299 
1 1 1    1  -18    2 o  302.516   8.3924  1050.36   58.145  1043.13   83.044  1057.30   81.440  301.263   12.049  303.327   11.734 -2.063690 16.81835 
1 1 1    1  -18    3 o  350.134   13.234  1409.12  106.036  1409.12  106.036   0.0000   0.0000  350.134   13.234  ?   ?  0.000000 13.23438 
1 1 1    1  -18    4 o  299.103   11.920  1028.22   81.571  1028.22   81.571   0.0000   0.0000  299.103   11.920  ?   ?  0.000000 11.92033 
1 1 1    1  -18    5 f  406.918   10.376  1900.82   96.711  1859.31  137.462  1941.50  136.088  402.118   14.938  410.961   14.468 -8.843079 20.79541 
1 1 1    1  -18    6 o  1049.61   34.164 12762.71  820.942   0.0000   0.0000 12762.71  820.942  ?   ?   1049.61   34.164 0.000000 34.16360 
1 1 1    1  -18    7 o  747.052   17.405  6413.46  298.068  6452.86  422.174  6374.30  420.892  747.973   24.655  743.387   24.732 4.586182 34.92186 
1 1 1    1  -18    8 o  568.838   13.637  3715.04  177.824  3737.62  252.077  3692.67  250.889  569.766   19.327  566.322   19.353 3.444336 27.35131 
1 1 1    1  -18    9 o  487.934   16.960  2739.51  189.423   0.0000   0.0000  2739.51  189.423  ?   ?   487.934   16.960 0.000000 16.96034 
1 1 1    1  -18   10 o  812.637   26.770  7631.03  498.022   0.0000   0.0000  7631.03  498.022  ?   ?   812.637   26.770 0.000000 26.76985 
1 1 1    1  -18   11 o  321.870   8.7749  1189.34   64.687  1258.70   91.993  1121.50   90.978  330.899   12.148  312.271   12.736 18.62820 17.60007 
1 1 1    1  -18   12 o  507.293   12.376  2955.03  143.929  3031.85  203.968  2878.83  203.128  513.111   17.365  499.927   17.752 13.18387 24.83325 
1 1 1    1  -18   13 o  191.493   6.7137  421.077   29.427  433.238   42.078  409.436   41.169  194.071   9.4867  188.647   9.5507 5.424088 13.46154 
1 1 1    1  -18   14 o  391.295   10.101  1758.78   90.534  1766.69  128.376  1750.95  127.696  391.752   14.319  390.003   14.307 1.749023 20.24142 
1 1 1    1  -18   15 o  321.076   8.7970  1184.06   64.690  1165.71   91.800  1202.16   91.173  318.232   12.608  323.205   12.328 -4.973175 17.63365 
1 1 1    1  -18   16 o   59.671   6.6292   41.351   8.9153   38.327   13.493   43.693   11.877   56.831   10.750   61.081   8.7304 -4.249329 13.84885 
1 1 1    1  -18   17 o  159.440   9.0232  292.875   32.846  292.875   32.846   0.0000   0.0000  159.440   9.0232  ?   ?  0.000000 9.023188 
1 1 1    1  -18   18 o  281.622   8.1195  911.518   52.365  924.368   74.307  898.840   73.806  283.227   11.468  279.272   11.553 3.955750 16.27866 
1 1 1    1  -18   19 f  677.708   16.034  5309.13  249.099  5797.87  352.479  4821.50  352.079  705.368   21.824  642.093   23.961 63.27521 32.41040 
1 1 1    1  -18   20 o  609.931   14.603  4299.08  204.187  4573.04  288.906  4025.66  288.621  626.464   20.143  587.076   21.482 39.38837 29.44835 
1 1 1    1  -18   21 o  368.755   9.7057  1566.19   81.976  1610.06  116.039  1522.48  115.825  373.030   13.592  362.636   13.959 10.39407 19.48310 
1 1 1    1  -18   22 f  258.801   10.989  773.758   65.049   0.0000   0.0000  773.758   65.049  ?   ?   258.801   10.989 0.000000 10.98912 
1 1 1    1  -18   23 o   91.393   5.9245   96.332   12.346   98.356   17.601   94.371   17.322   92.066   8.4328   90.160   8.4803 1.906303 11.95940 
1 1 1    1  -18   24 o   48.180   7.0277   27.248   7.5337   21.018   11.460   31.989   9.9974   41.995   11.547   52.013   8.6909 -10.01806 14.45179 
1 1 1    1  -18   25 o  332.989   9.0807  1279.50   69.253  1427.69   98.065  1132.06   97.814  350.824   12.212  311.856   13.716 38.96796 18.36433 
1 1 1    1  -18   26 o  199.826   6.8966  460.037   31.545  503.605   44.821  417.272   44.405  208.640   9.3951  189.704   10.249 18.93565 13.90347 
1 1 1    1  -18   27 o  331.329   9.0731  1268.97   68.850  1405.31   97.470  1133.19   97.269  347.498   12.255  311.423   13.658 36.07501 18.34963 
1 1 1    1  -18   28 o  186.328   9.6129  402.807   40.922  402.807   40.922   0.0000   0.0000  186.328   9.6129  ?   ?  0.000000 9.612894 
1 1 1    1  -18   29 o  275.862   11.518  886.966   72.681  886.966   72.681   0.0000   0.0000  275.862   11.518  ?   ?  0.000000 11.51821 
1 1 1    1  -18   30 o  114.449   8.4863  152.290   22.107   0.0000   0.0000  152.290   22.107  ?   ?   114.449   8.4863 0.000000 8.486287 
1 1 1    1  -18   31 o   79.258   6.2876   72.849   11.331   81.490   16.589   65.292   15.513   83.418   8.8075   74.471   9.2883 8.946747 12.80023 
1 1 1    1  -18   32 o   21.897   8.7244   2.8673   6.5800   11.628   9.0416  -6.9962   9.5941   32.211   10.587   19.949   9.1679 12.26177 14.00504 
1 1 1    1  -18   33 o  161.222   9.5782  303.846   35.241   0.0000   0.0000  303.846   35.241  ?   ?   161.222   9.5782 0.000000 9.578243 
1 1 1    1  -18   34 o   89.250   6.7203   92.703   13.649   73.501   17.756  120.439   21.339   78.618   10.084  101.157   9.3063 -22.53965 13.72190 
1 1 1    1  -18   35 f   93.513   6.4683  101.819   13.781  101.805   18.882  101.835   20.160   92.845   8.9833   92.657   9.6312 0.1874542 13.17045 
1 1 1    1  -18   36 o  120.306   6.9723  169.128   19.147  156.748   27.786  180.322   26.421  114.320   10.728  123.285   9.4199 -8.964584 14.27651 
1 1 1    1  -18   37 o   76.775   7.9393   70.007   13.772   60.062   20.501   78.185   18.592   68.866   13.469   80.254   10.346 -11.38803 16.98381 
1 1 1    1  -18   38 o  183.916   7.0974  398.090   29.868  387.474   42.300  408.646   42.180  178.835   10.362  183.971   10.039 -5.136078 14.42781 
1 1 1    1  -18   39 o  108.965   10.037  145.348   24.791  145.348   24.791   0.0000   0.0000  108.965   10.037  ?   ?  0.000000 10.03721 
1 1 1    1  -18   40 o   67.493   12.145   58.912   18.101   58.912   18.101   0.0000   0.0000   67.493   12.145  ?   ?  0.000000 12.14545 
1 1 1    1  -18   41 o   50.268   9.7280   32.126   10.805   51.530   15.882   15.408   14.742   62.953   11.426   36.074   13.390 26.87896 17.60224 
1 1 1    1  -18   42 o   94.130   6.8286  106.749   14.635  120.216   20.379   92.408   21.031   98.064   9.1717   84.256   11.162 13.80741 14.44711 
1 1 1    1  -18   43 o   32.077   12.328   11.654   12.749   0.0000   0.0000   11.654   12.749  ?   ?    32.077   12.328 0.000000 12.32783 
1 1 1    1  -18   44 o   38.141   10.766   19.746   9.8224   28.385   14.484   12.389   13.366   44.249   13.247   32.461   12.583 11.78780 18.27056 
1 1 1    1  -18   45 o   19.449   8.7932  -2.4861   8.3767   6.6934   12.547  -9.8674   11.251   28.094   11.718   19.623   9.3071 8.470579 14.96421 
1 1 1    1  -18   46 o   42.836   10.677   25.768   10.447   46.057   15.332   8.1818   14.274   56.223   12.243   29.470   12.408 26.75273 17.43157 
1 1 1    1  -17    0 o  288.395   8.1203  954.535   53.633  976.330   76.722  933.706   75.003  291.490   11.504  285.046   11.502 6.443756 16.26746 
1 1 1    1  -17    1 o  549.326   13.180  3463.09  165.980  3578.77  235.688  3349.28  233.785  557.793   18.457  539.542   18.931 18.25073 26.43924 
1 1 1    1  -17    2 o  817.281   26.919  7703.88  503.662  7703.88  503.662   0.0000   0.0000  817.281   26.919  ?   ?  0.000000 26.91920 
1 1 1    1  -17    3 o  465.227   11.505  2483.20  122.705  2456.56  174.338  2509.35  172.735  462.202   16.480  467.178   16.153 -4.975525 23.07613 
1 1 1    1  -17    4 o  389.794   10.024  1743.99   89.498  1750.51  127.296  1737.61  125.855  390.247   14.253  388.813   14.143 1.434204 20.07941 
1 1 1    1  -17    6 f  262.813   11.028  793.821   66.296  793.821   66.296   0.0000   0.0000  262.813   11.028  ?   ?  0.000000 11.02824 
1 1 1    1  -17    7 o  649.140   15.356  4838.74  228.515  4572.45  323.745  5103.15  322.596  629.981   22.453  665.765   21.164 -35.78375 30.85503 
1 1 1    1  -17    8 o  854.539   19.755  8396.13  386.988  8167.10  547.837  8624.24  546.733  840.933   28.459  864.359   27.627 -23.42590 39.66332 
1 1 1    1  -17    9 o  1074.85   24.522 13308.43  604.240 13916.31  855.064 12702.08  853.984  1096.09   34.071  1046.61   35.645 49.47632 49.30904 
1 1 1    1  -17   10 o  420.489   15.045  2033.22  144.796   0.0000   0.0000  2033.22  144.796  ?   ?   420.489   15.045 0.000000 15.04535 
1 1 1    1  -17   11 o  559.884   19.079  3609.29  244.518   0.0000   0.0000  3609.29  244.518  ?   ?   559.884   19.079 0.000000 19.07873 
1 1 1    1  -17   12 o  616.634   14.628  4367.64  206.786  4599.62  292.836  4136.91  292.043  631.865   20.242  599.041   21.300 32.82446 29.38459 
1 1 1    1  -17   13 o  324.868   8.8508  1211.65   65.854  1166.34   93.406  1256.42   92.860  318.449   12.821  330.582   12.275 -12.13306 17.74949 
1 1 1    1  -17   14 o  493.412   12.100  2795.52  136.862  2852.14  193.846  2739.25  193.258  497.662   17.016  487.662   17.314 10.00021 24.27640 
1 1 1    1  -17   15 o  191.740   6.7220  422.179   29.501  416.707   42.101  427.457   41.351  190.301   9.6824  192.769   9.3855 -2.467499 13.48470 
1 1 1    1  -17   16 o  822.661   19.101  7802.83  360.235  7902.47  509.661  7703.34  509.237  825.080   26.982  814.481   27.312 10.59875 38.39225 
1 1 1    1  -17   17 o  267.824   7.8679  823.869   48.254  772.127   68.368  875.230   68.116  258.956   11.546  275.810   10.794 -16.85431 15.80547 
1 1 1    1  -17   18 o  493.867   17.289  2818.59  195.444  2818.59  195.444   0.0000   0.0000  493.867   17.289  ?   ?  0.000000 17.28950 
1 1 1    1  -17   19 o   25.820   10.317   3.7119   9.2271   3.7119   9.2271   0.0000   0.0000   25.820   10.317  ?   ?  0.000000 10.31666 
1 1 1    1  -17   20 o  231.070   7.2797  613.687   38.514  663.518   54.643  564.495   54.291  240.001   9.9533  221.241   10.737 18.75990 14.64043 
1 1 1    1  -17   21 o  123.606   6.0890  175.802   17.201  218.155   24.751  136.243   23.921  137.569   7.8814  108.394   9.7300 29.17462 12.52151 
1 1 1    1  -17   22 o  187.344   6.6657  403.604   28.582  379.311   40.444  427.839   40.397  181.267   9.7690  192.621   9.1748 -11.35449 13.40189 
1 1 1    1  -17   23 o  705.466   24.068  5880.67  388.665   0.0000   0.0000  5880.67  388.665  ?   ?   705.466   24.068 0.000000 24.06786 
1 1 1    1  -17   24 o  156.529   8.9503  283.047   31.983   0.0000   0.0000  283.047   31.983  ?   ?   156.529   8.9503 0.000000 8.950278 
1 1 1    1  -17   25 o  114.334   6.0495  150.612   15.800  165.000   22.731  137.163   21.976  119.421   8.3559  108.755   8.8922 10.66566 12.20209 
1 1 1    1  -17   26 o   51.288   6.6563   30.754   7.6417   39.442   11.058   22.811   10.573   57.882   8.5939   43.566   10.672 14.31610 13.70194 
1 1 1    1  -17   27 o  200.636   9.8321  466.305   45.085  466.305   45.085   0.0000   0.0000  200.636   9.8321  ?   ?  0.000000 9.832144 
1 1 1    1  -17   28 o  253.086   7.7074  739.061   44.665  804.725   63.278  673.859   63.055  263.366   10.502  240.683   11.461 22.68242 15.54494 
1 1 1    1  -17   29 o  167.421   9.2068  325.144   35.200   0.0000   0.0000  325.144   35.200  ?   ?   167.421   9.2068 0.000000 9.206816 
1 1 1    1  -17   30 o  186.352   9.6233  403.385   40.972  403.385   40.972   0.0000   0.0000  186.352   9.6233  ?   ?  0.000000 9.623281 
1 1 1    1  -17   31 o   98.492   6.1209  112.154   13.752  128.406   19.864   97.194   19.058  105.053   8.3158   91.128   9.2506 13.92465 12.43890 
1 1 1    1  -17   32 o  220.027   7.2138  559.725   36.337  590.092   51.292  529.128   51.486  225.051   9.9666  212.864   10.584 12.18709 14.53808 
1 1 1    1  -17   33 o  143.548   6.4691  238.294   21.234  226.216   29.576  251.140   30.503  139.190   9.3229  146.747   9.1121 -7.556824 13.03633 
1 1 1    1  -17   34 o   41.270   13.713   19.411   15.156   0.0000   0.0000   19.411   15.156  ?   ?    41.270   13.713 0.000000 13.71340 
1 1 1    1  -17   35 o   55.300   13.216   37.883   16.526   0.0000   0.0000   37.883   16.526  ?   ?    55.300   13.216 0.000000 13.21620 
1 1 1    1  -17   36 o   44.732   9.7981   24.455   9.7689   20.013   12.715   30.855   15.262   40.686   12.461   49.723   13.178 -9.037048 18.13704 
1 1 1    1  -17   37 o   84.587   7.6584   84.453   14.690   69.402   21.853   96.859   19.841   74.468   13.289   89.851   9.7910 -15.38238 16.50610 
1 1 1    1  -17   38 f   68.700   8.0710   56.386   12.469   49.980   18.123   62.143   17.182   62.683   13.038   71.057   10.895 -8.374081 16.99039 
1 1 1    1  -17   39 o   47.898   10.041   28.662   10.672   21.252   15.707   35.016   14.544   41.427   13.964   52.176   12.352 -10.74964 18.64305 
1 1 1    1  -17   40 o  100.384   10.125  124.241   22.982  124.241   22.982   0.0000   0.0000  100.384   10.125  ?   ?  0.000000 10.12486 
1 1 1    1  -17   41 o   32.258   11.839   11.679   11.471   11.679   11.471   0.0000   0.0000   32.258   11.839  ?   ?  0.000000 11.83946 
1 1 1    1  -17   42 o   47.318   9.8907   28.807   10.383   32.573   15.138   25.462   14.268   48.599   13.233   43.153   13.197 5.445900 18.68910 
1 1 1    1  -17   43 o   67.704   7.9598   56.650   12.118   34.977   17.540   76.443   16.762   49.031   14.553   77.535   9.6381 -28.50375 17.45557 
1 1 1    1  -17   44 o   29.328   11.784   8.1458   12.107   0.0000   0.0000   8.1458   12.107  ?   ?    29.328   11.784 0.000000 11.78354 
1 1 1    1  -17   45 o   54.758   9.1707   39.017   11.105   31.708   15.946   45.900   15.475   45.765   13.943   57.011   12.208 -11.24575 18.53238 
1 1 1    1  -17   46 f   39.306   10.685   21.618   9.8789   29.266   14.351   14.729   13.620   43.879   13.197   33.253   12.752 10.62676 18.35122 
1 1 1    1  -17   47 o   16.994   8.0016  -6.6492   8.0385   17.034   12.196 -24.8395   10.689   34.546   12.270   15.095   7.5380 19.45080 14.40069 
1 1 1    1  -16    0 o  856.973   19.728  8440.97  387.565  8628.94  549.099  8254.36  547.106  864.872   27.731  845.769   28.257 19.10364 39.59126 
1 1 1    1  -16    1 o  893.501   29.279  9216.58  598.917  9216.58  598.917   0.0000   0.0000  893.501   29.279  ?   ?  0.000000 29.27921 
1 1 1    1  -16    2 o  726.731   17.039  6066.33  283.873  5637.48  402.322  6491.51  400.597  699.267   25.139  750.726   23.305 -51.45978 34.27941 
1 1 1    1  -16    3 o  404.234   10.295  1875.64   95.324  1892.56  135.561  1859.09  134.069  405.765   14.597  402.159   14.566 3.605988 20.62170 
1 1 1    1  -16    4 o  498.514   17.215  2858.06  196.444   0.0000   0.0000  2858.06  196.444  ?   ?   498.514   17.215 0.000000 17.21532 
1 1 1    1  -16    5 o  110.920   5.6790  141.424   14.392  157.276   20.732  126.679   19.995  116.854   7.7838  104.766   8.3958 12.08773 11.44883 
1 1 1    1  -16    6 o  1156.54   37.575 15503.78  994.912 15503.78  994.912   0.0000   0.0000  1156.54   37.575  ?   ?  0.000000 37.57542 
1 1 1    1  -16    7 o  944.724   30.879 10311.92  667.855 10311.92  667.855   0.0000   0.0000  944.724   30.879  ?   ?  0.000000 30.87889 
1 1 1    1  -16    8 o  1035.08   23.675 12331.14  561.769 12345.61  795.003 12316.71  793.922  1032.99   33.616  1031.79   33.610 1.209106 47.53620 
1 1 1    1  -16    9 o  409.112   10.420  1921.29   97.644  1901.90  138.524  1940.44  137.658  406.730   14.882  410.855   14.639 -4.124817 20.87495 
1 1 1    1  -16   10 o  326.657   8.8599  1224.73   66.285  1233.24   94.178  1216.38   93.311  327.567   12.565  325.319   12.535 2.248138 17.74856 
1 1 1    1  -16   11 o  211.422   9.7426  513.841   47.093   0.0000   0.0000  513.841   47.093  ?   ?   211.422   9.7426 0.000000 9.742646 
1 1 1    1  -16   12 o  950.214   31.061 10448.33  675.700   0.0000   0.0000 10448.33  675.700  ?   ?   950.214   31.061 0.000000 31.06111 
1 1 1    1  -16   13 o  440.128   11.043  2224.35  111.330  2240.46  157.754  2208.37  157.137  441.328   15.617  438.147   15.670 3.181061 22.12321 
1 1 1    1  -16   14 o   16.880   6.9833   0.8130   4.4049 -17.1693   7.8766   8.9962   5.3135   13.978   6.8896   27.701   7.9513 -13.72340 10.52092 
1 1 1    1  -16   15 o  499.483   12.229  2864.68  140.031  2885.14  198.223  2844.29  197.845  500.529   17.301  496.956   17.393 3.572937 24.53274 
1 1 1    1  -16   16 o  194.186   6.7478  433.006   29.993  429.939   42.795  435.966   42.048  193.310   9.6879  194.681   9.4498 -1.371109 13.53339 
1 1 1    1  -16   17 o  476.577   11.782  2609.06  128.727  2436.49  182.098  2781.45  181.997  459.643   17.313  491.331   16.180 -31.68820 23.69650 
1 1 1    1  -16   18 o  117.132   6.0517  157.789   16.195  173.399   23.371  143.369   22.462  122.630   8.3635  111.404   8.8684 11.22547 12.19001 
1 1 1    1  -16   19 o  306.777   12.126  1084.13   85.111  1084.13   85.111   0.0000   0.0000  306.777   12.126  ?   ?  0.000000 12.12606 
1 1 1    1  -16   20 o   59.347   10.227   41.636   13.412   41.636   13.412   0.0000   0.0000   59.347   10.227  ?   ?  0.000000 10.22690 
1 1 1    1  -16   21 o  422.974   10.750  2059.98  104.149  2036.38  147.299  2083.56  147.279  419.562   15.340  424.446   15.161 -4.883942 21.56783 
1 1 1    1  -16   22 o  208.050   6.9671  497.649   33.182  507.425   47.090  488.008   46.765  209.774   9.8194  205.696   9.9468 4.077896 13.97706 
1 1 1    1  -16   23 o  428.150   10.872  2113.93  106.622  2126.95  150.769  2100.92  150.805  428.175   15.385  425.511   15.486 2.664795 21.82898 
1 1 1    1  -16   24 o  172.672   9.2142  344.251   36.342   0.0000   0.0000  344.251   36.342  ?   ?   172.672   9.2142 0.000000 9.214209 
1 1 1    1  -16   25 o  167.674   9.1393  324.806   34.997   0.0000   0.0000  324.806   34.997  ?   ?   167.674   9.1393 0.000000 9.139344 
1 1 1    1  -16   26 o  266.458   11.209  822.160   68.314  822.160   68.314   0.0000   0.0000  266.458   11.209  ?   ?  0.000000 11.20865 
1 1 1    1  -16   27 o  127.652   6.0930  187.746   17.779  217.933   25.571  159.496   24.736  137.291   8.1614  117.206   9.2820 20.08477 12.35972 
1 1 1    1  -16   28 o  200.878   6.9081  465.043   31.765  472.894   45.047  457.278   44.798  202.028   9.7553  198.632   9.8690 3.396347 13.87670 
1 1 1    1  -16   29 o  141.861   6.1657  231.980   20.003  230.293   28.382  233.645   28.198  140.927   8.8294  141.975   8.7055 -1.048386 12.39935 
1 1 1    1  -16   30 o  157.157   6.4043  284.842   23.025  325.710   32.748  244.889   32.379  167.684   8.5473  145.083   9.7927 22.60114 12.99817 
1 1 1    1  -16   31 o  121.045   8.8057  170.374   24.268  170.374   24.268   0.0000   0.0000  121.045   8.8057  ?   ?  0.000000 8.805671 
1 1 1    1  -16   32 o  192.370   6.8555  427.408   30.184  506.062   42.849  349.929   42.528  208.796   8.9729  173.048   10.774 35.74747 14.02084 
1 1 1    1  -16   33 o  156.793   6.4858  284.101   23.262  271.786   32.715  296.695   33.084  152.668   9.3931  159.622   9.0785 -6.954529 13.06329 
1 1 1    1  -16   34 o   77.507   6.8943   69.968   12.122   60.048   15.540   85.385   19.373   71.150   9.7866   84.973   10.146 -13.82286 14.09657 
1 1 1    1  -16   35 o  101.048   10.023  120.639   22.913   0.0000   0.0000  120.639   22.913  ?   ?   101.048   10.023 0.000000 10.02324 
1 1 1    1  -16   36 o   37.883   12.406   16.637   12.420   0.0000   0.0000   16.637   12.420  ?   ?    37.883   12.406 0.000000 12.40619 
1 1 1    1  -16   37 o   42.026   10.279   21.764   9.8197   18.227   13.255   26.069   14.620   39.244   12.814   45.761   13.206 -6.516609 18.40109 
1 1 1    1  -16   38 o   47.092   10.190   27.445   10.681   21.583   15.704   32.490   14.569   42.189   13.957   50.642   12.601 -8.452614 18.80358 
1 1 1    1  -16   39 o   46.885   10.220   27.444   10.674   34.197   15.521   21.383   14.704   51.467   13.118   41.486   13.493 9.980198 18.81900 
1 1 1    1  -16   40 o   25.866   9.7037   6.4230   7.7837 -14.7474   13.307   17.433   9.5966   21.161   10.061   37.204   10.688 -16.04319 14.67853 
1 1 1    1  -16   41 o   45.926   13.449   28.150   15.063   28.150   15.063   0.0000   0.0000   45.926   13.449  ?   ?  0.000000 13.44872 
1 1 1    1  -16   42 o   43.446   13.465   25.594   14.794   25.594   14.794   0.0000   0.0000   43.446   13.465  ?   ?  0.000000 13.46546 
1 1 1    1  -16   43 f   40.182   10.552   21.282   9.8425   3.7387   14.420   36.585   13.468   28.777   12.307   52.348   11.534 -23.57086 16.86737 
1 1 1    1  -16   44 o   59.356   8.5610   44.277   11.313   30.167   16.388   57.124   15.636   45.676   14.175   66.045   10.693 -20.36860 17.75554 
1 1 1    1  -16   45 o   44.256   13.080   28.360   14.193   0.0000   0.0000   28.360   14.193  ?   ?    44.256   13.080 0.000000 13.08019 
1 1 1    1  -16   46 o   35.295   13.020   17.337   13.902   17.337   13.902   0.0000   0.0000   35.295   13.020  ?   ?  0.000000 13.02029 
1 1 1    1  -16   47 o   23.112   9.6210   3.6564   8.4347   2.2737   12.506   4.8100   11.424   25.555   11.192   26.124   11.055 -0.5691376 15.73131 
1 1 1    1  -15    1 o  899.576   20.644  9308.11  425.734  9646.32  602.977  8971.90  601.184  913.820   28.819  881.024   29.809 32.79565 41.46237 
1 1 1    1  -15    2 o  643.009   15.157  4748.24  223.421  4828.98  316.791  4668.32  315.147  647.496   21.371  636.584   21.627 10.91132 30.40469 
1 1 1    1  -15    3 o  950.153   31.004 10441.54  674.416   0.0000   0.0000 10441.54  674.416  ?   ?   950.153   31.004 0.000000 31.00396 
1 1 1    1  -15    4 o  539.148   13.056  3336.51  161.368  3093.45  228.873  3576.78  227.550  518.353   19.294  557.603   17.824 -39.24976 26.26733 
1 1 1    1  -15    5 o  538.054   12.969  3322.82  159.966  3421.30  226.875  3225.47  225.583  545.314   18.174  529.410   18.616 15.90332 26.01641 
1 1 1    1  -15    6 o  541.636   13.096  3367.16  162.610  3171.85  230.526  3560.57  229.408  524.945   19.188  556.356   18.011 -31.41040 26.31686 
1 1 1    1  -15    7 o  1007.02   32.842 11730.57  757.169 11730.57  757.169   0.0000   0.0000  1007.02   32.842  ?   ?  0.000000 32.84244 
1 1 1    1  -15    8 o  741.877   24.596  6343.61  417.735  6343.61  417.735   0.0000   0.0000  741.877   24.596  ?   ?  0.000000 24.59636 
1 1 1    1  -15    9 o  834.318   19.271  8000.35  368.582  8182.49  521.721  7818.87  520.786  842.229   27.057  823.170   27.637 19.05908 38.67619 
1 1 1    1  -15   10 o  1008.76   23.120 11710.00  534.650 11388.23  756.512 12031.07  755.708  992.172   33.308  1020.08   32.357 -27.91040 46.43695 
1 1 1    1  -15   11 o  721.477   16.879  5979.41  279.171  5749.66  395.121  6208.43  394.495  706.224   24.442  734.051   23.473 -27.82678 33.88841 
1 1 1    1  -15   12 o  529.064   12.818  3212.60  155.462  3275.19  220.149  3150.35  219.564  533.547   18.025  523.234   18.333 10.31305 25.70982 
1 1 1    1  -15   13 o  1106.36   36.014 14200.22  912.191   0.0000   0.0000 14200.22  912.191  ?   ?   1106.36   36.014 0.000000 36.01365 
1 1 1    1  -15   14 o  1024.20   23.466 12084.84  550.970 12112.49  779.370 12057.21  779.008  1022.22   33.303  1019.86   33.365 2.358826 47.14083 
1 1 1    1  -15   15 o  556.908   13.415  3561.50  171.270  3359.29  242.332  3763.30  242.092  539.953   19.610  571.701   18.496 -31.74701 26.95670 
1 1 1    1  -15   16 o  776.602   18.075  6939.15  321.790  7012.22  455.207  6866.15  454.952  778.812   25.531  770.582   25.791 8.230042 36.29011 
1 1 1    1  -15   17 o  659.364   15.571  4999.41  235.363  4982.35  332.925  5016.45  332.783  656.795   22.143  659.060   22.057 -2.265259 31.25438 
1 1 1    1  -15   18 o  653.078   15.449  4907.29  231.292  4926.94  327.160  4887.65  327.031  652.784   21.893  650.153   21.973 2.631165 31.01836 
1 1 1    1  -15   19 o   56.445   6.6992   37.064   8.4997   30.691   12.806   42.082   11.363   50.689   11.308   59.955   8.5061 -9.265984 14.15033 
1 1 1    1  -15   20 o  454.943   16.151  2390.27  168.176  2390.27  168.176   0.0000   0.0000  454.943   16.151  ?   ?  0.000000 16.15093 
1 1 1    1  -15   21 o  135.760   8.8126  212.624   27.278  212.624   27.278   0.0000   0.0000  135.760   8.8126  ?   ?  0.000000 8.812570 
1 1 1    1  -15   22 o   65.105   6.3965   49.122   9.4237   60.785   14.001   39.463   12.742   72.219   8.6275   57.759   9.9841 14.45938 13.19531 
1 1 1    1  -15   23 o   77.354   5.9555   69.091   10.480   73.819   14.974   64.552   14.671   79.708   8.3171   74.418   8.7680 5.290894 12.08523 
1 1 1    1  -15   24 o  336.179   9.1115  1301.52   70.155  1380.25   99.282  1223.00   99.145  345.487   12.556  324.998   13.336 20.48853 18.31676 
1 1 1    1  -15   26 o   78.518   8.4639   71.790   14.995   0.0000   0.0000   71.790   14.995  ?   ?    78.518   8.4639 0.000000 8.463891 
1 1 1    1  -15   27 o  273.235   8.0141  860.412   50.144  895.194   70.950  825.701   70.878  278.007   11.155  266.864   11.614 11.14352 16.10330 
1 1 1    1  -15   28 o  141.572   8.7801  232.057   28.355   0.0000   0.0000  232.057   28.355  ?   ?   141.572   8.7801 0.000000 8.780066 
1 1 1    1  -15   29 o  203.460   6.9529  477.177   32.382  521.101   45.907  433.679   45.684  212.130   9.4639  193.283   10.348 18.84692 14.02317 
1 1 1    1  -15   30 o   53.902   10.341   34.772   12.313   34.772   12.313   0.0000   0.0000   53.902   10.341  ?   ?  0.000000 10.34052 
1 1 1    1  -15   31 o   54.618   6.5586   34.846   8.0478   29.250   11.499   40.218   11.267   49.297   10.498   58.366   8.6848 -9.069664 13.62438 
1 1 1    1  -15   32 o   65.907   9.6664   51.404   14.171   51.404   14.171   0.0000   0.0000   65.907   9.6664  ?   ?  0.000000 9.666356 
1 1 1    1  -15   33 o   29.526   10.812   8.2364   9.5568   8.2364   9.5568   0.0000   0.0000   29.526   10.812  ?   ?  0.000000 10.81170 
1 1 1    1  -15   34 o  261.536   7.9639  792.812   47.692  875.015   67.616  711.423   67.280  273.513   10.805  246.018   11.965 27.49529 16.12189 
1 1 1    1  -15   35 o   86.377   7.2438   86.987   14.212   82.046   19.843   92.191   20.364   83.048   10.669   88.219   10.261 -5.171089 14.80211 
1 1 1    1  -15   36 o   62.296   12.335   47.568   16.993   0.0000   0.0000   47.568   16.993  ?   ?    62.296   12.335 0.000000 12.33540 
1 1 1    1  -15   37 o  116.821   9.6822  161.862   25.697   0.0000   0.0000  161.862   25.697  ?   ?   116.821   9.6822 0.000000 9.682221 
1 1 1    1  -15   38 o   90.390   6.6941   95.748   13.773   84.460   18.468  109.893   20.673   83.810   9.7967   95.839   9.5359 -12.02911 13.67147 
1 1 1    1  -15   39 o  120.651   6.5850  170.694   18.144  173.712   25.264  167.478   26.075  120.435   9.2206  117.958   9.7291 2.476677 13.40429 
1 1 1    1  -15   40 o   59.501   8.5705   42.996   11.354   48.107   16.408   38.301   15.727   61.458   12.077   54.382   12.825 7.076180 17.61591 
1 1 1    1  -15   41 o   45.399   10.041   26.063   10.172   20.684   14.990   30.655   13.849   40.450   13.641   48.393   12.422 -7.943314 18.44950 
1 1 1    1  -15   42 o   53.447   13.023   38.422   15.808   38.422   15.808   0.0000   0.0000   53.447   13.023  ?   ?  0.000000 13.02334 
1 1 1    1  -15   43 o  108.484   9.9354  148.239   24.435  148.239   24.435   0.0000   0.0000  108.484   9.9354  ?   ?  0.000000 9.935371 
1 1 1    1  -15   44 o   26.874   10.251   7.3851   8.7719   6.7049   13.216   7.9208   11.728   29.410   12.124   29.198   11.643 0.2122612 16.80943 
1 1 1    1  -15   45 o   53.325   12.988   40.310   15.727   40.310   15.727   0.0000   0.0000   53.325   12.988  ?   ?  0.000000 12.98770 
1 1 1    1  -15   46 o   73.458   11.266   73.601   18.367   0.0000   0.0000   73.601   18.367  ?   ?    73.458   11.266 0.000000 11.26552 
1 1 1    1  -15   47 o   43.192   13.009   28.025   13.937   0.0000   0.0000   28.025   13.937  ?   ?    43.192   13.009 0.000000 13.00892 
1 1 1    1  -14    0 o  646.786   21.613  4822.83  320.016   0.0000   0.0000  4822.83  320.016  ?   ?   646.786   21.613 0.000000 21.61333 
1 1 1    1  -14    1 o  458.402   16.035  2417.92  168.248   0.0000   0.0000  2417.92  168.248  ?   ?   458.402   16.035 0.000000 16.03520 
1 1 1    1  -14    2 o  426.340   15.134  2091.06  147.677   0.0000   0.0000  2091.06  147.677  ?   ?   426.340   15.134 0.000000 15.13376 
1 1 1    1  -14    3 o  500.461   12.200  2875.31  139.973  2916.74  198.628  2834.45  197.281  503.372   17.238  496.195   17.370 7.176239 24.47207 
1 1 1    1  -14    4 o  1085.21   24.822 13584.08  617.519 13542.56  873.969 13625.48  872.641  1079.52   35.363  1082.89   35.199 -3.371826 49.89529 
1 1 1    1  -14    5 o  189.756   6.5535  413.391   28.465  423.570   40.665  403.612   39.859  191.929   9.2698  187.339   9.3103 4.589890 13.13815 
1 1 1    1  -14    6 o  921.660   21.214  9777.54  448.221  9649.73  634.454  9904.88  633.309  913.130   30.351  925.268   29.896 -12.13727 42.60256 
1 1 1    1  -14    7 o  392.228   10.061  1766.10   90.394  1858.79  128.333  1674.83  127.345  402.117   13.943  381.622   14.583 20.49527 20.17580 
1 1 1    1  -14    8 o  682.932   22.808  5374.63  356.582  5374.63  356.582   0.0000   0.0000  682.932   22.808  ?   ?  0.000000 22.80828 
1 1 1    1  -14    9 o  729.567   24.221  6135.07  404.532  6135.07  404.532   0.0000   0.0000  729.567   24.221  ?   ?  0.000000 24.22095 
1 1 1    1  -14   10 o  1221.57   27.866 17202.69  780.368 15992.04  1103.93 18411.94  1103.29  1173.18   41.110  1260.05   38.239 -86.86694 56.14496 
1 1 1    1  -14   11 o  331.758   8.9640  1263.23   68.112  1156.32   96.557  1369.12   96.095  317.134   13.311  345.209   12.162 -28.07507 18.03027 
1 1 1    1  -14   12 o  1227.60   27.975 17374.56  787.263 16568.28  1113.59 18180.17  1113.13  1194.22   40.736  1251.78   38.837 -57.55994 56.28236 
1 1 1    1  -14   13 o  988.613   22.667 11247.83  513.709 11192.13  726.701 11303.48  726.287  983.622   32.271  988.558   32.091 -4.936401 45.51121 
1 1 1    1  -14   14 o  219.535   9.9675  554.024   50.033   0.0000   0.0000  554.024   50.033  ?   ?   219.535   9.9675 0.000000 9.967509 
1 1 1    1  -14   15 f  913.026   29.914  9643.17  625.276   0.0000   0.0000  9643.17  625.276  ?   ?   913.026   29.914 0.000000 29.91413 
1 1 1    1  -14   16 o  1336.46   30.440 20665.54  932.608 22518.05  1319.05 18813.85  1318.76  1388.97   41.472  1267.18   45.471 121.7927 61.54322 
1 1 1    1  -14   17 o  340.669   9.1487  1332.51   71.383  1290.86  101.055  1373.98  100.848  334.991   13.185  345.663   12.749 -10.67130 18.34025 
1 1 1    1  -14   18 o  620.098   14.740  4420.44  209.533  4478.54  296.359  4362.37  296.291  622.918   20.782  614.721   21.056 8.197083 29.58509 
1 1 1    1  -14   19 f  449.109   11.227  2316.69  115.590  2148.87  163.424  2484.70  163.514  431.703   16.544  464.437   15.379 -32.73486 22.58789 
1 1 1    1  -14   20 o  776.812   18.137  6963.38  322.980  6998.44  456.736  6928.31  456.789  775.735   25.719  771.776   25.855 3.959106 36.46819 
1 1 1    1  -14   21 o  485.368   17.041  2723.48  189.317  2723.48  189.317   0.0000   0.0000  485.368   17.041  ?   ?  0.000000 17.04095 
1 1 1    1  -14   22 o  173.662   9.2043  347.553   36.513  347.553   36.513   0.0000   0.0000  173.662   9.2043  ?   ?  0.000000 9.204329 
1 1 1    1  -14   23 o   79.309   5.9245   72.592   10.694   66.719   15.229   78.304   15.019   75.659   8.9537   82.160   8.0786 -6.501152 12.05952 
1 1 1    1  -14   24 o  211.991   9.9841  518.476   48.384  518.476   48.384   0.0000   0.0000  211.991   9.9841  ?   ?  0.000000 9.984060 
1 1 1    1  -14   25 o  117.884   6.0303  159.994   16.242  186.383   23.276  134.946   22.676  127.060   8.0320  107.880   9.2587 19.17989 12.25705 
1 1 1    1  -14   26 o   88.953   8.3474   91.848   16.823   0.0000   0.0000   91.848   16.823  ?   ?    88.953   8.3474 0.000000 8.347409 
1 1 1    1  -14   27 o  421.755   15.375  2073.00  148.405   0.0000   0.0000  2073.00  148.405  ?   ?   421.755   15.375 0.000000 15.37510 
1 1 1    1  -14   28 o  288.775   8.2797  961.625   54.755  998.241   77.362  924.869   77.509  293.407   11.524  282.262   12.006 11.14502 16.64165 
1 1 1    1  -14   29 o  106.011   5.9983  129.631   14.518  138.999   20.807  120.744   20.266  109.475   8.3540  101.926   8.7582 7.548767 12.10347 
1 1 1    1  -14   30 o   62.076   8.8966   45.393   12.299   0.0000   0.0000   45.393   12.299  ?   ?    62.076   8.8966 0.000000 8.896628 
1 1 1    1  -14   31 o  119.446   6.1743  164.641   16.849  159.629   23.667  169.793   23.993  117.187   8.8759  120.910   8.7147 -3.722939 12.43894 
1 1 1    1  -14   32 o  101.334   6.0956  118.640   14.095  120.398   20.143  116.954   19.730  101.666   8.7269  100.201   8.6744 1.465340 12.30468 
1 1 1    1  -14   33 o  293.058   12.082  1005.35   80.996  1005.35   80.996   0.0000   0.0000  293.058   12.082  ?   ?  0.000000 12.08212 
1 1 1    1  -14   34 o  295.827   12.183  1027.52   82.443  1027.52   82.443   0.0000   0.0000  295.827   12.183  ?   ?  0.000000 12.18279 
1 1 1    1  -14   35 o   61.450   7.6712   44.395   10.572   42.739   16.363   45.581   13.850   59.196   12.453   61.730   10.139 -2.534687 16.05881 
1 1 1    1  -14   36 o   77.964   7.4177   71.121   13.098   53.637   18.215   89.840   18.847   66.312   12.439   87.167   9.5902 -20.85506 15.70697 
1 1 1    1  -14   37 o   39.982   13.192   18.598   14.034   0.0000   0.0000   18.598   14.034  ?   ?    39.982   13.192 0.000000 13.19242 
1 1 1    1  -14   38 o  146.881   9.6614  256.369   32.351   0.0000   0.0000  256.369   32.351  ?   ?   146.881   9.6614 0.000000 9.661407 
1 1 1    1  -14   39 f  120.840   6.4664  170.825   17.848  157.900   24.382  185.747   26.198  114.911   9.3358  124.745   9.2262 -9.833534 13.12558 
1 1 1    1  -14   40 o  160.588   6.8364  303.307   25.110  316.954   35.517  289.671   35.505  162.194   9.5950  154.655   10.069 7.539001 13.90868 
1 1 1    1  -14   41 f  123.312   6.6998  179.644   18.868  179.855   26.822  179.436   26.548  121.425   9.7167  121.354   9.6215 0.7142639E-01 13.67433 
1 1 1    1  -14   42 o   25.231   10.001   5.0094   8.6046   3.5483   12.880   6.1870   11.563   28.012   11.790   28.524   11.497 -0.5118465 16.46767 
1 1 1    1  -14   43 o  108.097   9.9359  146.514   24.347  146.514   24.347   0.0000   0.0000  108.097   9.9359  ?   ?  0.000000 9.935949 
1 1 1    1  -14   44 o   83.989   10.646   90.913   20.038   90.913   20.038   0.0000   0.0000   83.989   10.646  ?   ?  0.000000 10.64605 
1 1 1    1  -14   45 o   53.230   12.960   39.772   15.664   39.772   15.664   0.0000   0.0000   53.230   12.960  ?   ?  0.000000 12.95961 
1 1 1    1  -14   46 o   27.091   10.473   7.7838   9.2401   12.130   12.608   2.7412   13.581   31.835   12.253   27.013   11.749 4.822689 16.97592 
1 1 1    1  -14   47 o   28.995   11.624   8.9118   11.753   0.0000   0.0000   8.9118   11.753  ?   ?    28.995   11.624 0.000000 11.62365 
1 1 1    1  -13    0 o   90.999   5.4043   95.286   11.223  101.715   16.211   89.368   15.553   93.861   7.5991   87.921   7.7974 5.939583 10.88782 
1 1 1    1  -13    1 o  745.250   24.676  6423.58  420.989   0.0000   0.0000  6423.58  420.989  ?   ?   745.250   24.676 0.000000 24.67566 
1 1 1    1  -13    2 o  610.622   20.561  4302.43  287.402   0.0000   0.0000  4302.43  287.402  ?   ?   610.622   20.561 0.000000 20.56070 
1 1 1    1  -13    3 o  701.586   16.425  5662.00  264.179  5749.77  374.251  5574.83  372.963  705.397   23.175  694.502   23.459 10.89496 32.97612 
1 1 1    1  -13    4 o  213.545   6.8919  523.560   33.695  527.262   48.099  519.993   47.216  214.118   9.8253  212.642   9.7115 1.475952 13.81486 
1 1 1    1  -13    5 o  395.496   10.107  1796.34   91.558  1927.53  130.022  1667.31  128.951  409.352   13.875  380.586   14.808 28.76575 20.29308 
1 1 1    1  -13    6 o  551.255   13.267  3490.33  167.654  3496.64  237.616  3484.08  236.585  550.859   18.844  549.875   18.796 0.9837646 26.61549 
1 1 1    1  -13    7 o  838.047   19.442  8083.08  373.522  7502.35  528.711  8661.74  527.769  804.957   28.697  865.586   26.629 -60.62909 39.14882 
1 1 1    1  -13    8 o  931.092   21.431  9981.93  457.440  9775.87  647.362 10187.44  646.474  918.736   30.780  938.107   30.100 -19.37146 43.05126 
1 1 1    1  -13    9 o  533.086   18.340  3270.91  223.788  3270.91  223.788   0.0000   0.0000  533.086   18.340  ?   ?  0.000000 18.33953 
1 1 1    1  -13   10 o  559.157   19.100  3598.48  244.472  3598.48  244.472   0.0000   0.0000  559.157   19.100  ?   ?  0.000000 19.10006 
1 1 1    1  -13   11 o  1410.08   32.065 22967.26  1036.50 22042.44  1466.10 23891.42  1465.57  1374.79   46.586  1432.32   44.689 -57.53455 64.55516 
1 1 1    1  -13   12 o  923.091   21.229  9798.98  449.242  9612.69  635.545  9985.00  635.103  912.205   30.434  929.862   29.832 -17.65692 42.61719 
1 1 1    1  -13   13 o  836.312   19.335  8039.03  370.698  8044.42  524.430  8033.64  524.063  834.987   27.435  834.427   27.434 0.5599365 38.79786 
1 1 1    1  -13   14 o  395.745   10.171  1797.77   92.201  1779.17  130.545  1816.29  130.240  393.393   14.500  397.496   14.316 -4.103516 20.37667 
1 1 1    1  -13   15 o  506.810   17.551  2955.23  203.603   0.0000   0.0000  2955.23  203.603  ?   ?   506.810   17.551 0.000000 17.55071 
1 1 1    1  -13   16 o  668.718   22.373  5154.85  342.502   0.0000   0.0000  5154.85  342.502  ?   ?   668.718   22.373 0.000000 22.37341 
1 1 1    1  -13   17 o  834.727   19.326  8017.20  369.825  8100.12  523.060  7934.31  522.964  837.008   27.296  828.313   27.579 8.694763 38.80347 
1 1 1    1  -13   18 o  551.242   13.298  3490.34  168.048  3633.84  237.702  3346.96  237.610  561.609   18.488  538.839   19.267 22.76947 26.70233 
1 1 1    1  -13   19 o  331.107   8.9778  1258.98   68.082  1272.58   96.338  1245.41   96.229  332.587   12.659  329.000   12.783 3.587341 17.99023 
1 1 1    1  -13   20 o  595.206   14.232  4075.05  194.191  4079.30  274.598  4070.79  274.656  594.125   20.191  593.498   20.217 0.6270142 28.57226 
1 1 1    1  -13   21 o  571.768   13.756  3762.81  180.308  3855.53  254.954  3670.03  255.034  577.300   19.292  563.090   19.788 14.20953 27.63557 
1 1 1    1  -13   22 f  403.343   14.697  1878.14  135.670  1878.14  135.670   0.0000   0.0000  403.343   14.697  ?   ?  0.000000 14.69727 
1 1 1    1  -13   23 o   83.133   8.4557   80.219   15.891   80.219   15.891   0.0000   0.0000   83.133   8.4557  ?   ?  0.000000 8.455687 
1 1 1    1  -13   24 o   53.106   6.4815   32.859   7.7274   36.496   11.115   29.457   10.750   55.634   9.0244   49.746   9.7754 5.887333 13.30402 
1 1 1    1  -13   25 o  104.293   5.9580  125.286   14.186  144.652   20.565  107.707   19.593  111.882   8.0724   96.345   8.9742 15.53646 12.07064 
1 1 1    1  -13   26 o   87.446   8.3440   88.765   16.524   0.0000   0.0000   88.765   16.524  ?   ?    87.446   8.3440 0.000000 8.344048 
1 1 1    1  -13   27 o  262.426   11.098  796.640   66.617   0.0000   0.0000  796.640   66.617  ?   ?   262.426   11.098 0.000000 11.09845 
1 1 1    1  -13   28 o  280.923   11.582  914.648   74.429   0.0000   0.0000  914.648   74.429  ?   ?   280.923   11.582 0.000000 11.58213 
1 1 1    1  -13   29 o  115.070   6.0239  152.631   15.835  159.215   22.654  146.340   22.144  117.214   8.4881  112.323   8.6666 4.891296 12.13083 
1 1 1    1  -13   30 o  321.030   8.8763  1190.76   65.262  1163.04   92.106  1218.71   92.484  315.939   12.743  323.525   12.493 -7.585815 17.84576 
1 1 1    1  -13   31 o  159.782   6.4564  294.358   23.601  288.588   33.200  300.252   33.555  157.724   9.2224  160.908   9.1340 -3.184280 12.98012 
1 1 1    1  -13   32 o  296.002   8.4520  1013.13   57.294  1027.70   80.807  998.399   81.246  296.861   11.898  292.488   12.143 4.372986 17.00084 
1 1 1    1  -13   33 o  157.501   6.5775  286.382   23.697  304.251   33.931  269.369   33.108  161.811   9.1850  152.139   9.5409 9.672333 13.24356 
1 1 1    1  -13   34 o  246.889   10.996  712.284   62.079  712.284   62.079   0.0000   0.0000  246.889   10.996  ?   ?  0.000000 10.99601 
1 1 1    1  -13   35 o  133.677   9.3570  208.745   28.493  208.745   28.493   0.0000   0.0000  133.677   9.3570  ?   ?  0.000000 9.357000 
1 1 1    1  -13   36 o   60.440   7.5063   42.971   10.177   49.901   15.273   37.437   13.649   64.440   10.715   55.537   11.109 8.902603 15.43391 
1 1 1    1  -13   37 o   94.056   6.6438  103.020   14.233   90.684   19.072  118.527   21.383   87.426   9.6779  100.162   9.4230 -12.73588 13.50759 
1 1 1    1  -13   38 f  146.112   9.6280  252.976   32.070   0.0000   0.0000  252.976   32.070  ?   ?   146.112   9.6280 0.000000 9.627968 
1 1 1    1  -13   39 o   31.789   12.183   9.0353   12.427   0.0000   0.0000   9.0353   12.427  ?   ?    31.789   12.183 0.000000 12.18268 
1 1 1    1  -13   40 o   39.765   9.3895   19.614   8.4215   14.772   10.723   27.409   13.605   35.161   11.528   46.342   12.515 -11.18086 17.01523 
1 1 1    1  -13   41 o   30.753   10.567   10.860   9.0019   8.3401   13.177   13.065   12.327   31.414   12.400   34.185   12.313 -2.771112 17.47528 
1 1 1    1  -13   42 o   49.261   9.3718   30.334   10.197   7.3779   14.783   51.169   14.084   31.645   12.909   64.054   9.9107 -32.40903 16.27472 
1 1 1    1  -13   43 o   61.073   12.313   49.325   16.643   49.325   16.643   0.0000   0.0000   61.073   12.313  ?   ?  0.000000 12.31320 
1 1 1    1  -13   44 o   70.901   11.275   65.605   17.713   65.605   17.713   0.0000   0.0000   70.901   11.275  ?   ?  0.000000 11.27511 
1 1 1    1  -13   45 o   21.171   9.8417  -7.5138   11.530  -7.5138   11.530   0.0000   0.0000   21.171   9.8417  ?   ?  0.000000 9.841676 
1 1 1    1  -13   46 o   23.339   10.320  -0.4506   10.874   0.0000   0.0000  -0.4506   10.874  ?   ?    23.339   10.320 0.000000 10.32008 
1 1 1    1  -13   47 o   55.292   8.8316   39.561   10.818   34.604   15.742   43.997   14.891   47.880   13.668   55.821   11.994 -7.940830 18.18459 
1 1 1    1  -13   48 o   32.929   12.352   14.285   12.612   0.0000   0.0000   14.285   12.612  ?   ?    32.929   12.352 0.000000 12.35206 
1 1 1    1  -12    0 o  110.685   7.7424  141.235   19.522   0.0000   0.0000  141.235   19.522  ?   ?   110.685   7.7424 0.000000 7.742432 
1 1 1    1  -12    1 o  466.524   11.541  2499.63  123.431  2348.96  175.203  2648.10  173.919  451.414   16.961  479.502   15.844 -28.08768 23.20951 
1 1 1    1  -12    2 o  513.291   17.665  3037.57  207.550   0.0000   0.0000  3037.57  207.550  ?   ?   513.291   17.665 0.000000 17.66473 
1 1 1    1  -12    3 o  438.351   15.502  2213.14  155.534   0.0000   0.0000  2213.14  155.534  ?   ?   438.351   15.502 0.000000 15.50201 
1 1 1    1  -12    4 o  411.160   10.424  1942.10   98.177  1989.24  139.351  1895.65  138.340  415.670   14.647  405.731   14.899 9.939423 20.89255 
1 1 1    1  -12    5 o  305.307   8.4399  1070.36   59.014  1049.96   83.891  1090.36   83.033  302.086   12.139  307.885   11.786 -5.799133 16.91906 
1 1 1    1  -12    6 o  397.147   10.176  1811.72   92.566  1770.54  131.336  1852.36  130.486  392.160   14.635  401.181   14.211 -9.021423 20.39884 
1 1 1    1  -12    7 o  191.535   6.5888  421.239   28.887  436.279   41.179  406.666   40.535  194.766   9.2491  188.011   9.4349 6.755081 13.21224 
1 1 1    1  -12    8 o  824.193   19.117  7820.83  361.207  7549.01  511.190  8091.89  510.459  807.334   27.661  836.195   26.663 -28.86090 38.41957 
1 1 1    1  -12    9 o  370.481   9.6654  1575.92   82.019  1593.92  116.299  1558.10  115.689  372.283   13.650  368.063   13.735 4.219696 19.36445 
1 1 1    1  -12   10 o  677.210   22.643  5288.10  351.031  5288.10  351.031   0.0000   0.0000  677.210   22.643  ?   ?  0.000000 22.64301 
1 1 1    1  -12   11 o  994.081   32.455 11438.84  738.617 11438.84  738.617   0.0000   0.0000  994.081   32.455  ?   ?  0.000000 32.45495 
1 1 1    1  -12   12 o  127.779   5.8797  187.595   17.177  186.064   24.410  189.097   24.177  127.095   8.4254  128.143   8.2743 -1.047226 11.80893 
1 1 1    1  -12   13 o  711.510   16.661  5814.39  271.755  5449.42  384.455  6178.85  384.184  687.597   24.429  732.463   22.908 -44.86615 33.48954 
1 1 1    1  -12   14 f  773.262   17.978  6869.93  318.691  6667.39  450.797  7072.29  450.596  760.376   25.899  783.287   25.126 -22.91095 36.08476 
1 1 1    1  -12   15 o  521.894   12.675  3125.90  151.648  3146.20  214.553  3105.65  214.374  522.955   17.923  519.560   18.026 3.395691 25.41984 
1 1 1    1  -12   16 o  518.377   17.893  3092.00  212.316   0.0000   0.0000  3092.00  212.316  ?   ?   518.377   17.893 0.000000 17.89331 
1 1 1    1  -12   17 o  458.700   16.180  2420.56  169.878   0.0000   0.0000  2420.56  169.878  ?   ?   458.700   16.180 0.000000 16.18045 
1 1 1    1  -12   18 o  856.975   19.815  8453.00  389.280  8670.64  550.530  8235.38  550.519  865.773   27.774  843.533   28.510 22.23993 39.80220 
1 1 1    1  -12   19 o  491.786   12.079  2777.22  136.181  2711.85  192.568  2842.62  192.611  485.192   17.341  496.823   16.936 -11.63098 24.23919 
1 1 1    1  -12   20 o  162.850   6.3819  304.633   23.779  320.432   33.848  289.236   33.414  166.865   8.8805  158.482   9.2371 8.382690 12.81355 
1 1 1    1  -12   21 o  422.371   10.721  2050.62  103.728  2071.14  146.661  2030.08  146.726  423.893   15.117  419.639   15.278 4.253296 21.49236 
1 1 1    1  -12   22 o  569.141   13.707  3729.67  178.832  3775.56  252.826  3683.72  252.988  571.040   19.341  563.968   19.598 7.071411 27.53459 
1 1 1    1  -12   24 o  596.754   20.443  4147.85  279.253  4147.85  279.253   0.0000   0.0000  596.754   20.443  ?   ?  0.000000 20.44298 
1 1 1    1  -12   25 o  517.183   18.081  3112.12  214.038   0.0000   0.0000  3112.12  214.038  ?   ?   517.183   18.081 0.000000 18.08073 
1 1 1    1  -12   26 o  190.609   6.7322  417.898   29.371  496.380   41.754  341.026   41.323  207.518   8.7969  171.696   10.550 35.82184 13.73607 
1 1 1    1  -12   27 o  247.182   7.5709  703.253   42.850  739.144   60.621  667.415   60.576  252.942   10.477  240.230   11.029 12.71190 15.21220 
1 1 1    1  -12   28 o  238.186   10.562  656.276   57.528   0.0000   0.0000  656.276   57.528  ?   ?   238.186   10.562 0.000000 10.56198 
1 1 1    1  -12   29 o  136.486   8.8543  215.683   27.555   0.0000   0.0000  215.683   27.555  ?   ?   136.486   8.8543 0.000000 8.854299 
1 1 1    1  -12   30 o  304.251   8.5732  1068.66   59.736  1117.32   84.329  1019.65   84.631  310.095   11.885  295.997   12.500 14.09796 17.24837 
1 1 1    1  -12   31 o  248.243   7.6284  711.011   43.360  695.049   61.112  727.194   61.533  244.596   10.926  250.252   10.751 -5.655701 15.32854 
1 1 1    1  -12   32 o  148.510   6.4718  254.412   21.980  266.782   31.533  242.720   30.655  151.622   9.1141  144.560   9.2997 7.061722 13.02118 
1 1 1    1  -12   33 o  134.519   6.4069  208.896   19.701  215.462   28.343  202.760   27.403  136.130   9.1350  132.044   9.1085 4.086044 12.90016 
1 1 1    1  -12   34 o   74.843   6.9433   65.172   11.777   77.675   17.803   55.444   15.704   81.234   9.7551   68.315   10.351 12.91879 14.22368 
1 1 1    1  -12   35 o  195.609   9.9720  446.421   44.569  446.421   44.569   0.0000   0.0000  195.609   9.9720  ?   ?  0.000000 9.971993 
1 1 1    1  -12   36 o  177.054   9.5869  366.552   38.767  366.552   38.767   0.0000   0.0000  177.054   9.5869  ?   ?  0.000000 9.586864 
1 1 1    1  -12   37 o   98.245   6.2385  112.072   13.978   93.365   19.683  131.102   19.853   88.753   9.8394  105.807   8.2501 -17.05416 12.84053 
1 1 1    1  -12   38 o  174.041   6.7733  352.413   26.973  317.896   37.406  389.800   38.930  163.850   10.006  181.842   9.3704 -17.99269 13.70872 
1 1 1    1  -12   39 o   46.676   12.975   27.376   14.383   0.0000   0.0000   27.376   14.383  ?   ?    46.676   12.975 0.000000 12.97483 
1 1 1    1  -12   40 o  101.363   9.6626  123.739   22.182   0.0000   0.0000  123.739   22.182  ?   ?   101.363   9.6626 0.000000 9.662604 
1 1 1    1  -12   41 o   88.947   8.9645   95.515   18.030   95.515   18.030   0.0000   0.0000   88.947   8.9645  ?   ?  0.000000 8.964458 
1 1 1    1  -12   42 o   48.664   10.032   29.830   10.819   35.947   16.467   25.184   14.352   51.951   13.651   43.881   13.198 8.070583 18.98776 
1 1 1    1  -12   43 o   92.669   10.201  107.399   21.312  107.399   21.312   0.0000   0.0000   92.669   10.201  ?   ?  0.000000 10.20059 
1 1 1    1  -12   44 o   43.838   9.8747   24.777   9.6847   44.193   14.133   7.5860   13.298   58.279   10.981   30.266   12.282 28.01246 16.47497 
1 1 1    1  -12   46 o   35.419   12.774   16.459   13.272   16.459   13.272   0.0000   0.0000   35.419   12.774  ?   ?  0.000000 12.77431 
1 1 1    1  -12   47 o   83.453   7.2528   86.055   13.738   79.584   19.550   92.366   19.308   76.275   11.541   83.565   10.296 -7.290314 15.46657 
1 1 1    1  -12   48 o   42.368   10.600   24.708   10.269   20.548   14.269   29.175   14.789   37.671   13.282   44.056   13.429 -6.385365 18.88757 
1 1 1    1  -11    0 o  339.268   9.0238  1321.84   70.120  1286.77   99.699  1356.16   98.640  334.389   13.031  343.348   12.553 -8.958466 18.09371 
1 1 1    1  -11    1 f  164.928   6.1554  312.392   23.232  311.851   33.256  312.908   32.467  164.615   8.8451  164.911   8.6181 -0.2962036 12.34939 
1 1 1    1  -11    2 f  139.629   5.8605  223.975   18.717  211.603   26.794  235.767   26.158  135.520   8.6699  143.129   8.0040 -7.608887 11.79962 
1 1 1    1  -11    3 o  238.575   7.2786  653.525   39.762  604.555   56.626  701.153   55.845  229.208   10.807  246.952   9.8843 -17.74413 14.64568 
1 1 1    1  -11    4 o  548.549   18.730  3471.24  235.190   0.0000   0.0000  3471.24  235.190  ?   ?   548.549   18.730 0.000000 18.73016 
1 1 1    1  -11    5 o  1007.13   33.069 11835.18  762.456   0.0000   0.0000 11835.18  762.456  ?   ?   1007.13   33.069 0.000000 33.06888 
1 1 1    1  -11    6 o  181.921   6.4397  380.060   26.814  373.750   38.175  386.204   37.672  180.218   9.2713  183.225   8.9963 -3.006592 12.91864 
1 1 1    1  -11    7 o  1271.17   29.056 18756.68  846.732 19590.53  1197.84 17923.90  1197.08  1290.91   40.527  1233.26   42.405 57.64478 58.65647 
1 1 1    1  -11    8 o  234.266   7.2434  630.123   38.853  639.982   55.216  620.455   54.681  235.895   10.235  232.257   10.296 3.638168 14.51737 
1 1 1    1  -11    9 o  339.132   9.0768  1320.64   70.504  1295.92   99.973  1345.09   99.443  335.622   13.018  341.970   12.707 -6.347534 18.19196 
1 1 1    1  -11   10 o  299.831   8.3655  1032.06   57.444  1003.56   81.438  1060.28   81.039  295.406   12.051  303.684   11.662 -8.278107 16.76997 
1 1 1    1  -11   11 o  877.999   20.258  8871.52  407.737  8848.55  576.859  8894.45  576.395  874.613   28.810  876.908   28.711 -2.294800 40.67400 
1 1 1    1  -11   12 o  206.865   9.7367  491.981   46.044  491.981   46.044   0.0000   0.0000  206.865   9.7367  ?   ?  0.000000 9.736698 
1 1 1    1  -11   13 o  821.969   27.049  7795.36  509.001  7795.36  509.001   0.0000   0.0000  821.969   27.049  ?   ?  0.000000 27.04929 
1 1 1    1  -11   14 o  392.260   10.095  1766.13   90.699  1757.63  128.366  1774.61  128.169  391.036   14.344  392.930   14.252 -1.894073 20.22080 
1 1 1    1  -11   15 o  167.755   6.3096  323.116   24.221  297.971   34.261  348.241   34.248  160.911   9.3277  174.043   8.6105 -13.13193 12.69436 
1 1 1    1  -11   16 o  661.612   15.595  5026.96  236.524  4763.76  334.500  5290.14  334.490  642.974   22.729  677.784   21.555 -34.80920 31.32466 
1 1 1    1  -11   17 o  704.063   23.444  5714.98  377.859   0.0000   0.0000  5714.98  377.859  ?   ?   704.063   23.444 0.000000 23.44362 
1 1 1    1  -11   18 o  899.288   29.506  9357.13  607.464   0.0000   0.0000  9357.13  607.464  ?   ?   899.288   29.506 0.000000 29.50607 
1 1 1    1  -11   19 o  435.151   10.958  2174.74  109.228  2236.18  154.470  2113.30  154.473  440.849   15.308  428.502   15.752 12.34689 21.96504 
1 1 1    1  -11   20 o  457.510   11.394  2403.38  119.499  2469.41  168.959  2337.29  169.036  463.097   15.939  450.463   16.396 12.63382 22.86672 
1 1 1    1  -11   21 o  229.121   7.2642  602.859   38.107  663.330   53.993  542.843   53.790  240.171   9.8273  217.141   10.840 23.02991 14.63169 
1 1 1    1  -11   22 o  558.119   19.156  3602.46  244.724  3602.46  244.724   0.0000   0.0000  558.119   19.156  ?   ?  0.000000 19.15559 
1 1 1    1  -11   23 o  619.258   14.773  4421.15  209.725  4520.23  296.491  4321.94  296.701  624.069   20.753  610.029   21.249 14.04010 29.70195 
1 1 1    1  -11   24 o  596.474   20.417  4138.37  278.774   0.0000   0.0000  4138.37  278.774  ?   ?   596.474   20.417 0.000000 20.41747 
1 1 1    1  -11   25 o  207.120   9.8234  494.670   46.510  494.670   46.510   0.0000   0.0000  207.120   9.8234  ?   ?  0.000000 9.823431 
1 1 1    1  -11   26 o  229.141   7.2625  603.897   38.101  618.368   53.813  589.351   53.953  231.495   10.165  225.946   10.445 5.549622 14.57448 
1 1 1    1  -11   27 o  374.432   9.8343  1616.35   84.341  1637.36  119.211  1595.30  119.342  375.791   13.862  370.865   14.063 4.925995 19.74593 
1 1 1    1  -11   28 o  310.785   8.6589  1113.00   61.631  1162.27   87.116  1063.63   87.202  316.826   12.016  302.914   12.585 13.91135 17.40034 
1 1 1    1  -11   29 o  328.361   12.819  1252.24   96.306   0.0000   0.0000  1252.24   96.306  ?   ?   328.361   12.819 0.000000 12.81852 
1 1 1    1  -11   30 o  121.231   8.7379  170.382   24.121   0.0000   0.0000  170.382   24.121  ?   ?   121.231   8.7379 0.000000 8.737851 
1 1 1    1  -11   31 o  283.928   8.2451  930.625   53.610  944.518   75.834  916.745   75.797  285.048   11.629  280.760   11.803 4.287811 16.56961 
1 1 1    1  -11   32 o  213.041   7.1575  523.549   34.907  544.168   49.560  503.252   49.172  216.551   10.010  208.148   10.337 8.403061 14.38994 
1 1 1    1  -11   33 o  300.181   8.5566  1042.27   58.822  1102.32   83.192  982.239   83.181  307.459   11.825  289.893   12.546 17.56607 17.24080 
1 1 1    1  -11   34 f  123.999   6.3835  177.631   18.085  199.564   26.127  157.458   25.057  131.019   8.7490  116.156   9.4928 14.86227 12.90965 
1 1 1    1  -11   35 o   51.906   7.9970   31.877   9.2106   22.141   14.356   38.689   12.008   43.285   13.238   56.981   9.5288 -13.69587 16.31058 
1 1 1    1  -11   36 o   59.483   10.308   42.433   13.547   42.433   13.547   0.0000   0.0000   59.483   10.308  ?   ?  0.000000 10.30797 
1 1 1    1  -11   37 o  112.475   8.8346  148.308   22.597  148.308   22.597   0.0000   0.0000  112.475   8.8346  ?   ?  0.000000 8.834630 
1 1 1    1  -11   38 o   80.796   6.3817   76.115   11.724   76.824   16.547   75.401   16.615   80.473   9.1304   79.675   9.2697 0.7986984 13.01119 
1 1 1    1  -11   39 o   91.949   6.5494   98.838   13.715   87.078   18.446  113.379   20.510   85.311   9.5980   97.596   9.2788 -12.28445 13.34977 
1 1 1    1  -11   40 o   27.203   11.247   3.3576   11.417   0.0000   0.0000   3.3576   11.417  ?   ?    27.203   11.247 0.000000 11.24695 
1 1 1    1  -11   41 o   39.999   12.673   19.919   13.031   0.0000   0.0000   19.919   13.031  ?   ?    39.999   12.673 0.000000 12.67272 
1 1 1    1  -11   42 f   55.944   7.7617   37.830   9.6865   41.423   12.262   31.866   15.798   57.855   9.5804   49.127   13.576 8.727398 16.61590 
1 1 1    1  -11   43 o   52.287   12.723   36.303   15.103   36.303   15.103   0.0000   0.0000   52.287   12.723  ?   ?  0.000000 12.72271 
1 1 1    1  -11   44 o   25.701   10.119   5.6515   8.7539   3.5646   12.169   7.8898   12.603   27.201   11.455   30.091   12.046 -2.890190 16.62275 
1 1 1    1  -11   45 o   46.699   9.5157   27.954   9.8408   19.902   14.405   35.001   13.476   38.758   13.366   51.128   11.745 -12.37037 17.79263 
1 1 1    1  -11   46 o   79.354   10.815   82.463   19.163   82.463   19.163   0.0000   0.0000   79.354   10.815  ?   ?  0.000000 10.81531 
1 1 1    1  -11   47 o   78.449   10.977   82.417   19.201   82.417   19.201   0.0000   0.0000   78.449   10.977  ?   ?  0.000000 10.97668 
1 1 1    1  -11   48 o   17.583   8.1636  -5.1983   7.8957   3.0905   11.017 -13.9506   11.321   25.132   10.753   18.499   8.9224 6.633474 13.97291 
1 1 1    1  -10    0 o  515.867   17.795  3065.89  210.127  3065.89  210.127   0.0000   0.0000  515.867   17.795  ?   ?  0.000000 17.79496 
1 1 1    1  -10    1 o  545.947   13.137  3423.59  164.412  3330.56  233.023  3515.82  232.009  537.542   18.939  552.401   18.347 -14.85901 26.36845 
1 1 1    1  -10    2 o  167.313   6.1790  321.455   23.659  339.592   33.786  304.003   33.142  171.833   8.6042  162.533   8.9292 9.300034 12.40016 
1 1 1    1  -10    3 o  474.482   11.647  2584.92  126.683  2734.28  179.608  2437.05  178.709  487.358   16.098  459.963   16.977 27.39551 23.39618 
1 1 1    1  -10    4 o  538.414   12.990  3330.17  160.336  3304.97  227.162  3355.19  226.340  535.442   18.534  539.534   18.326 -4.091675 26.06487 
1 1 1    1  -10    5 o  285.740   11.396  939.065   74.500   0.0000   0.0000  939.065   74.500  ?   ?   285.740   11.396 0.000000 11.39621 
1 1 1    1  -10    6 o  141.110   8.3374  229.265   26.850   0.0000   0.0000  229.265   26.850  ?   ?   141.110   8.3374 0.000000 8.337384 
1 1 1    1  -10    7 o  610.097   14.528  4280.26  203.191  4022.48  287.646  4537.00  287.064  589.971   21.303  626.911   20.000 -36.94025 29.22019 
1 1 1    1  -10    8 o  878.085   20.309  8893.67  408.814  8704.58  578.460  9082.36  577.840  865.329   29.202  884.201   28.545 -18.87238 40.83594 
1 1 1    1  -10    9 o  496.237   12.155  2828.78  138.277  2727.37  195.805  2929.66  195.301  486.365   17.591  504.211   16.920 -17.84570 24.40749 
1 1 1    1  -10   10 o  1049.66   24.080 12726.86  579.430 12711.46  819.682 12742.25  819.194  1044.38   34.283  1045.67   34.220 -1.296997 48.43882 
1 1 1    1  -10   11 o  491.902   12.067  2778.15  136.073  2645.90  192.615  2909.90  192.258  479.284   17.560  502.770   16.704 -23.48599 24.23608 
1 1 1    1  -10   12 o  1041.92   23.847 12512.21  569.609 13023.92  805.731 12000.97  805.366  1059.78   33.206  1016.76   34.603 43.01788 47.95788 
1 1 1    1  -10   13 o  270.722   11.155  842.361   69.080  842.361   69.080   0.0000   0.0000  270.722   11.155  ?   ?  0.000000 11.15473 
1 1 1    1  -10   14 f  263.499   10.989  797.935   66.234  797.935   66.234   0.0000   0.0000  263.499   10.989  ?   ?  0.000000 10.98895 
1 1 1    1  -10   15 o  846.651   19.557  8238.90  379.578  8444.59  536.847  8033.28  536.763  855.595   27.406  834.339   28.104 21.25604 39.25420 
1 1 1    1  -10   16 o  697.602   16.356  5589.19  261.561  5173.47  369.874  6005.04  369.932  669.947   24.123  722.121   22.374 -52.17352 32.90105 
1 1 1    1  -10   17 o  951.390   21.855 10414.83  476.658 11003.47  674.107  9826.24  674.087  975.761   30.172  921.571   31.955 54.18939 43.94906 
1 1 1    1  -10   18 o  689.472   23.008  5480.51  363.148   0.0000   0.0000  5480.51  363.148  ?   ?   689.472   23.008 0.000000 23.00786 
1 1 1    1  -10   19 f  148.760   8.7540  254.731   29.721   0.0000   0.0000  254.731   29.721  ?   ?   148.760   8.7540 0.000000 8.753953 
1 1 1    1  -10   20 f  433.295   10.915  2156.43  108.337  2059.25  153.090  2253.92  153.333  422.926   15.818  442.571   15.135 -19.64511 21.89257 
1 1 1    1  -10   21 o   47.359   10.761   26.782   11.416   26.782   11.416   0.0000   0.0000   47.359   10.761  ?   ?  0.000000 10.76080 
1 1 1    1  -10   22 o  409.021   10.464  1922.84   98.036  2032.57  138.592  1812.94  138.694  420.033   14.415  396.534   15.286 23.49887 21.01045 
1 1 1    1  -10   23 o  376.997   9.8563  1634.02   85.109  1769.44  120.316  1498.38  120.410  391.825   13.414  360.338   14.607 31.48666 19.83190 
1 1 1    1  -10   24 o  280.440   8.0969  903.987   52.000  958.018   73.542  849.966   73.536  288.353   11.146  271.486   11.844 16.86688 16.26409 
1 1 1    1  -10   25 o  507.710   12.459  2971.33  145.007  3036.58  204.997  2905.98  205.143  511.566   17.506  500.287   17.916 11.27911 25.04885 
1 1 1    1  -10   26 o  303.803   12.062  1066.21   83.840  1066.21   83.840   0.0000   0.0000  303.803   12.062  ?   ?  0.000000 12.06208 
1 1 1    1  -10   27 o  204.495   6.9186  481.033   32.387  538.738   45.874  423.686   45.731  216.133   9.2803  191.452   10.459 24.68071 13.98295 
1 1 1    1  -10   28 o   63.467   6.2498   46.720   8.9754   42.200   12.944   50.905   12.456   59.748   9.7891   65.979   8.4274 -6.230717 12.91692 
1 1 1    1  -10   29 o  216.459   7.1104  539.460   35.235  556.191   49.692  522.542   49.969  219.337   9.9083  212.514   10.287 6.823669 14.28308 
1 1 1    1  -10   30 o  279.091   11.581  903.626   73.935   0.0000   0.0000  903.626   73.935  ?   ?   279.091   11.581 0.000000 11.58113 
1 1 1    1  -10   31 o  252.022   10.963  737.123   63.185   0.0000   0.0000  737.123   63.185  ?   ?   252.022   10.963 0.000000 10.96264 
1 1 1    1  -10   32 o  171.612   6.5876  339.510   25.868  362.598   36.569  316.386   36.598  176.920   9.0465  165.094   9.7128 11.82582 13.27319 
1 1 1    1  -10   33 o   57.901   7.4491   39.282   9.6587   31.548   14.797   45.024   12.750   51.031   12.699   61.718   9.3000 -10.68617 15.74026 
1 1 1    1  -10   34 o   21.233   8.6452   2.0029   6.6148  -2.1147   11.453   4.0637   8.1027   24.662   10.757   24.732   9.7359 -0.7033539E-01 14.50878 
1 1 1    1  -10   35 o   74.425   6.6602   64.389   11.243   62.849   16.181   65.826   15.635   72.899   9.9409   74.768   9.3236 -1.868767 13.62905 
1 1 1    1  -10   36 o  129.263   6.2417  193.196   18.441  197.387   26.008  188.958   26.153  130.118   8.7704  127.234   9.0249 2.884392 12.58441 
1 1 1    1  -10   37 o   94.155   8.8867  104.108   18.955  104.108   18.955   0.0000   0.0000   94.155   8.8867  ?   ?  0.000000 8.886717 
1 1 1    1  -10   38 o   91.953   8.8915   99.746   18.510   99.746   18.510   0.0000   0.0000   91.953   8.8915  ?   ?  0.000000 8.891530 
1 1 1    1  -10   39 o  120.971   8.9792  173.055   24.724   0.0000   0.0000  173.055   24.724  ?   ?   120.971   8.9792 0.000000 8.979238 
1 1 1    1  -10   40 o  115.783   6.5016  156.747   17.188  139.047   23.144  178.513   25.665  107.841   9.4573  122.405   9.2140 -14.56337 13.20373 
1 1 1    1  -10   41 o  102.686   9.6176  127.296   22.376   0.0000   0.0000  127.296   22.376  ?   ?   102.686   9.6176 0.000000 9.617570 
1 1 1    1  -10   43 o   81.548   6.5418   78.997   12.127   74.572   16.134   84.744   18.387   77.902   9.2121   82.691   9.8957 -4.789085 13.51984 
1 1 1    1  -10   44 o   26.861   11.386   2.8639   12.150   0.0000   0.0000   2.8639   12.150  ?   ?    26.861   11.386 0.000000 11.38575 
1 1 1    1  -10   45 o   32.952   10.263   13.836   8.5819   3.2044   12.718   22.723   11.628   27.339   11.621   41.245   11.738 -13.90601 16.51751 
1 1 1    1  -10   46 f   40.391   10.490   21.628   9.7985   32.465   13.733   10.391   13.985   48.563   12.319   31.965   12.724 16.59849 17.71046 
1 1 1    1  -10   47 o   27.181   11.471   4.6744   12.245   4.6744   12.245   0.0000   0.0000   27.181   11.471  ?   ?  0.000000 11.47118 
1 1 1    1  -10   48 o   34.402   13.230   15.275   14.691   15.275   14.691   0.0000   0.0000   34.402   13.230  ?   ?  0.000000 13.23048 
1 1 1    1   -9    0 o   86.275   7.6477   86.036   14.969   86.036   14.969   0.0000   0.0000   86.275   7.6477  ?   ?  0.000000 7.647737 
1 1 1    1   -9    1 o  236.798   10.265  644.599   55.591  644.599   55.591   0.0000   0.0000  236.798   10.265  ?   ?  0.000000 10.26503 
1 1 1    1   -9    2 o  761.182   17.693  6661.85  308.742  6618.36  437.040  6705.18  436.216  757.072   25.217  762.074   25.003 -5.002014 35.51121 
1 1 1    1   -9    3 o  868.948   20.045  8690.24  399.291  8603.39  565.088  8776.84  564.278  862.308   28.626  871.059   28.296 -8.751343 40.25034 
1 1 1    1   -9    4 o  1001.48   22.937 11560.73  526.590 11918.64  745.098 11203.55  744.325  1013.66   32.105  982.387   33.098 31.27582 46.11058 
1 1 1    1   -9    5 o  258.288   7.5921  765.838   44.905  794.000   63.798  738.186   63.217  262.812   10.611  253.369   10.909 9.442764 15.21859 
1 1 1    1   -9    6 o  424.742   15.148  2076.39  147.259   0.0000   0.0000  2076.39  147.259  ?   ?   424.742   15.148 0.000000 15.14798 
1 1 1    1   -9    7 o  537.299   18.422  3328.78  226.575   0.0000   0.0000  3328.78  226.575  ?   ?   537.299   18.422 0.000000 18.42208 
1 1 1    1   -9    8 o  635.330   15.044  4642.27  219.116  4596.95  310.130  4687.44  309.624  630.764   21.479  637.007   21.232 -6.242798 30.20190 
1 1 1    1   -9    9 o  445.529   11.115  2279.55  113.520  2357.32  160.785  2202.26  160.300  452.391   15.527  437.172   16.022 15.21909 22.31100 
1 1 1    1   -9   10 o  401.048   10.259  1847.67   94.238  1858.21  133.472  1837.20  133.075  401.747   14.516  399.461   14.556 2.285736 20.55736 
1 1 1    1   -9   11 o  568.742   13.653  3716.84  178.008  3545.10  251.900  3888.16  251.584  554.333   19.855  580.737   18.923 -26.40363 27.42762 
1 1 1    1   -9   12 f  448.662   11.179  2310.56  114.981  2477.95  162.765  2143.81  162.450  464.093   15.320  431.507   16.452 32.58646 22.48061 
1 1 1    1   -9   13 f  809.320   18.760  7532.34  348.051  7596.84  492.319  7467.90  492.116  811.033   26.515  804.063   26.735 6.970215 37.65397 
1 1 1    1   -9   14 o  382.364   14.035  1680.67  122.812  1680.67  122.812   0.0000   0.0000  382.364   14.035  ?   ?  0.000000 14.03466 
1 1 1    1   -9   15 o  411.397   14.833  1945.54  139.662  1945.54  139.662   0.0000   0.0000  411.397   14.833  ?   ?  0.000000 14.83299 
1 1 1    1   -9   16 o  1378.74   31.318 21942.00  989.883 19906.56  1399.86 23977.72  1399.95  1306.84   46.802  1436.45   42.560 -129.6097 63.25983 
1 1 1    1   -9   17 o  311.595   8.5912  1114.35   61.310  1043.96   86.651  1184.93   86.759  301.349   12.571  321.136   11.805 -19.78674 17.24473 
1 1 1    1   -9   18 o  370.983   9.6994  1579.85   82.418  1579.77  116.536  1579.93  116.578  370.700   13.737  370.719   13.741 -0.1937866E-01 19.43000 
1 1 1    1   -9   19 o  109.825   8.3028  139.131   20.749   0.0000   0.0000  139.131   20.749  ?   ?   109.825   8.3028 0.000000 8.302826 
1 1 1    1   -9   21 f  298.958   8.4027  1026.22   57.530  1109.66   81.361  942.787   81.360  310.661   11.444  286.231   12.429 24.42990 16.89491 
1 1 1    1   -9   22 o  119.660   5.9588  164.628   16.294  165.788   23.392  163.535   22.710  119.887   8.5679  119.082   8.3725 0.8043747 11.97952 
1 1 1    1   -9   23 f  542.338   18.708  3401.27  232.245   0.0000   0.0000  3401.27  232.245  ?   ?   542.338   18.708 0.000000 18.70805 
1 1 1    1   -9   24 o  462.079   11.511  2456.35  121.931  2563.58  172.394  2349.02  172.479  470.993   15.990  450.655   16.724 20.33804 23.13805 
1 1 1    1   -9   25 o  123.145   6.0134  174.448   16.925  190.955   24.139  158.488   23.736  128.663   8.2273  117.095   8.9093 11.56786 12.12699 
1 1 1    1   -9   26 o  217.048   7.0799  541.652   35.181  539.967   49.753  543.336   49.752  216.371   10.058  217.050   10.026 -0.6796417 14.20160 
1 1 1    1   -9   27 o   75.432   8.8581   66.354   15.026   66.354   15.026   0.0000   0.0000   75.432   8.8581  ?   ?  0.000000 8.858129 
1 1 1    1   -9   28 o  156.212   8.9682  281.848   31.981  281.848   31.981   0.0000   0.0000  156.212   8.9682  ?   ?  0.000000 8.968204 
1 1 1    1   -9   29 o  165.485   6.5275  315.232   24.715  320.168   35.260  310.465   34.651  166.421   9.2789  163.874   9.2615 2.546371 13.11003 
1 1 1    1   -9   30 o  392.550   10.225  1781.15   91.934  1840.41  129.925  1721.73  130.103  397.463   14.282  384.189   14.800 13.27350 20.56749 
1 1 1    1   -9   31 o   41.604   10.696   20.788   10.258   0.0000   0.0000   20.788   10.258  ?   ?    41.604   10.696 0.000000 10.69634 
1 1 1    1   -9   32 o  120.201   8.7295  167.667   23.891   0.0000   0.0000  167.667   23.891  ?   ?   120.201   8.7295 0.000000 8.729530 
1 1 1    1   -9   33 o  138.530   6.3537  221.350   20.124  224.313   28.873  218.552   28.063  139.001   9.1112  137.224   8.9700 1.777023 12.78571 
1 1 1    1   -9   34 o  276.215   8.1217  882.039   51.371  897.516   72.539  866.468   72.761  277.475   11.428  272.527   11.673 4.948303 16.33624 
1 1 1    1   -9   35 o  259.497   7.8393  778.998   46.581  777.362   65.620  780.660   66.135  258.032   11.119  258.552   11.184 -0.5202026 15.77128 
1 1 1    1   -9   36 o   29.539   9.1546   10.098   6.8380   14.297   9.8151   6.1364   9.5320   35.109   10.982   27.784   10.664 7.325392 15.30756 
1 1 1    1   -9   37 o   45.256   7.9404   24.431   7.9376   33.489   11.401   15.910   11.058   52.770   9.7847   36.963   11.669 15.80771 15.22868 
1 1 1    1   -9   38 o  149.209   9.0881  261.194   30.939  261.194   30.939   0.0000   0.0000  149.209   9.0881  ?   ?  0.000000 9.088072 
1 1 1    1   -9   40 o   37.498   8.3025   17.157   6.9483   7.2675   9.9309   26.641   9.7252   28.647   10.912   46.654   9.4179 -18.00751 14.41442 
1 1 1    1   -9   41 o  123.318   8.8946  181.619   24.976  181.619   24.976   0.0000   0.0000  123.318   8.8946  ?   ?  0.000000 8.894575 
1 1 1    1   -9   42 o   25.400   10.654   2.2841   10.459   0.0000   0.0000   2.2841   10.459  ?   ?    25.400   10.654 0.000000 10.65362 
1 1 1    1   -9   43 o   56.503   11.658   41.117   14.600   0.0000   0.0000   41.117   14.600  ?   ?    56.503   11.658 0.000000 11.65850 
1 1 1    1   -9   44 o   20.323   8.3364   2.1570   6.2075  -1.9238   7.2219   13.700   12.146   18.783   8.3523   34.044   12.228 -15.26112 14.80799 
1 1 1    1   -9   45 o   41.965   9.8312   22.707   9.2913   33.573   13.629   13.272   12.700   50.078   12.024   33.693   12.442 16.38494 17.30258 
1 1 1    1   -9   46 o   22.606   9.4778   2.2960   8.2728   6.5372   11.573  -2.1357   11.830   28.241   11.458   23.758   10.619 4.483095 15.62221 
1 1 1    1   -9   47 o   46.383   10.299   28.648   10.665   18.051   14.325   41.827   15.975   36.635   13.263   54.230   13.016 -17.59549 18.58295 
1 1 1    1   -9   48 o   34.183   10.150   15.667   8.5302   18.558   11.280   11.806   13.037   36.593   11.812   31.769   12.396 4.824953 17.12207 
1 1 1    1   -8    0 o  879.000   20.207  8886.91  407.173  9160.03  576.260  8614.61  575.402  890.494   28.264  863.344   29.115 27.15015 40.57743 
1 1 1    1   -8    1 o  305.950   11.929  1075.84   83.506  1075.84   83.506   0.0000   0.0000  305.950   11.929  ?   ?  0.000000 11.92891 
1 1 1    1   -8    2 o  538.085   18.413  3332.11  226.792  3332.11  226.792   0.0000   0.0000  538.085   18.413  ?   ?  0.000000 18.41277 
1 1 1    1   -8    3 o  998.494   22.872 11479.45  523.534 11315.87  740.706 11642.75  740.072  988.497   32.732  1002.84   32.233 -14.34497 45.93877 
1 1 1    1   -8    4 o  853.829   19.735  8385.57  386.289  7825.12  546.603  8944.76  545.989  822.630   29.030  880.069   27.095 -57.43860 39.70992 
1 1 1    1   -8    5 o  963.225   22.142 10684.64  488.936  9959.74  691.749 11408.33  691.170  926.893   32.606  992.805   30.404 -65.91309 44.58212 
1 1 1    1   -8    6 o  866.613   20.037  8644.41  398.068  7832.95  563.180  9454.57  562.725  822.300   29.926  904.334   27.174 -82.03406 40.42270 
1 1 1    1   -8    7 o  764.481   25.297  6756.00  442.732   0.0000   0.0000  6756.00  442.732  ?   ?   764.481   25.297 0.000000 25.29727 
1 1 1    1   -8    8 o  276.213   11.207  877.404   70.817   0.0000   0.0000  877.404   70.817  ?   ?   276.213   11.207 0.000000 11.20712 
1 1 1    1   -8    9 o  203.840   6.7717  477.113   31.600  473.011   44.847  481.157   44.533  202.773   9.6757  204.527   9.5240 -1.754044 13.57668 
1 1 1    1   -8   10 o  682.437   16.062  5359.41  251.283  5130.89  355.545  5587.48  355.191  665.871   23.328  695.178   22.317 -29.30676 32.28357 
1 1 1    1   -8   11 o  730.016   17.075  6134.72  285.751  6088.08  404.264  6181.29  403.962  725.237   24.350  730.833   24.145 -5.596802 34.29131 
1 1 1    1   -8   12 o  532.833   12.896  3261.20  157.529  3349.10  222.905  3173.51  222.653  539.116   18.061  524.702   18.540 14.41351 25.88306 
1 1 1    1   -8   13 o  945.203   21.740 10291.39  471.057 10017.42  666.244 10565.26  666.107  929.558   31.310  954.950   30.466 -25.39178 43.68627 
1 1 1    1   -8   14 o  240.936   7.3632  666.315   40.622  613.394   57.461  719.188   57.434  230.958   10.883  250.179   10.035 -19.22032 14.80351 
1 1 1    1   -8   15 o   47.363   8.6496   26.534   9.0455   26.534   9.0455   0.0000   0.0000   47.363   8.6496  ?   ?  0.000000 8.649597 
1 1 1    1   -8   16 o  606.038   20.464  4227.09  283.903  4227.09  283.903   0.0000   0.0000  606.038   20.464  ?   ?  0.000000 20.46416 
1 1 1    1   -8   17 o  359.295   9.4677  1481.69   77.914  1446.33  110.125  1517.12  110.248  354.725   13.567  363.336   13.258 -8.610992 18.97000 
1 1 1    1   -8   18 o  846.857   19.567  8245.32  379.861  8042.38  537.103  8448.42  537.307  834.561   28.114  855.541   27.431 -20.98010 39.27924 
1 1 1    1   -8   19 o  613.368   20.701  4333.55  290.661  4333.55  290.661   0.0000   0.0000  613.368   20.701  ?   ?  0.000000 20.70094 
1 1 1    1   -8   20 o  438.395   15.623  2211.24  156.761   0.0000   0.0000  2211.24  156.761  ?   ?   438.395   15.623 0.000000 15.62309 
1 1 1    1   -8   21 o  501.369   17.442  2895.52  200.161   0.0000   0.0000  2895.52  200.161  ?   ?   501.369   17.442 0.000000 17.44152 
1 1 1    1   -8   22 o  116.084   8.3985  155.433   22.199   0.0000   0.0000  155.433   22.199  ?   ?   116.084   8.3985 0.000000 8.398501 
1 1 1    1   -8   23 o  158.791   6.3160  289.703   22.946  295.888   32.565  283.603   32.337  160.295   8.8968  156.911   9.0278 3.384323 12.67498 
1 1 1    1   -8   24 o  540.243   13.107  3360.11  162.332  3515.15  229.475  3204.80  229.669  551.160   18.187  525.989   19.079 25.17114 26.35814 
1 1 1    1   -8   25 o   93.762   5.9112  101.279   12.641  102.647   18.189  100.000   17.581   94.142   8.5200   92.931   8.3413 1.211334 11.92347 
1 1 1    1   -8   26 o  258.910   7.7448  770.813   45.917  772.598   64.805  769.013   65.068  258.801   10.948  258.189   11.019 0.6127625 15.53277 
1 1 1    1   -8   27 o  362.581   9.5953  1514.22   79.686  1475.49  112.518  1553.20  112.868  356.992   13.775  366.366   13.462 -9.374847 19.26022 
1 1 1    1   -8   28 o  221.353   10.141  565.794   51.325  565.794   51.325   0.0000   0.0000  221.353   10.141  ?   ?  0.000000 10.14137 
1 1 1    1   -8   29 o  196.197   9.7796  444.849   43.847  444.849   43.847   0.0000   0.0000  196.197   9.7796  ?   ?  0.000000 9.779613 
1 1 1    1   -8   30 o  296.837   8.4461  1015.89   57.416  1085.12   81.226  946.747   81.171  306.011   11.600  285.572   12.429 20.43875 17.00077 
1 1 1    1   -8   31 o  226.338   7.3131  590.372   37.896  625.965   53.700  555.062   53.486  232.510   10.099  218.783   10.697 13.72646 14.71064 
1 1 1    1   -8   32 o   54.843   7.5069   35.287   9.1905   46.545   14.156   27.085   12.083   62.642   10.209   47.399   11.283 15.24268 15.21652 
1 1 1    1   -8   33 o  112.890   8.8606  148.116   22.747   0.0000   0.0000  148.116   22.747  ?   ?   112.890   8.8606 0.000000 8.860596 
1 1 1    1   -8   34 o  160.746   6.5147  298.080   23.957  311.389   34.084  285.085   33.680  163.808   9.1125  156.648   9.4223 7.160767 13.10787 
1 1 1    1   -8   35 o  217.878   7.1864  548.388   35.845  554.754   50.507  541.928   50.880  218.312   10.120  215.702   10.319 2.609360 14.45315 
1 1 1    1   -8   36 o   63.456   6.7009   46.968   9.6008   51.739   13.649   42.296   13.507   66.151   9.2531   59.471   10.279 6.680489 13.83058 
1 1 1    1   -8   37 o   20.011   8.1126   1.9376   5.7957  -7.8149   8.5056   10.390   7.9185   18.055   8.4133   30.356   9.9039 -12.30118 12.99499 
1 1 1    1   -8   38 o   55.152   7.0089   35.803   8.6617   26.726   12.293   44.755   12.207   46.679   11.551   61.318   8.9473 -14.63985 14.61092 
1 1 1    1   -8   39 o  139.640   8.9807  229.695   28.596  229.695   28.596   0.0000   0.0000  139.640   8.9807  ?   ?  0.000000 8.980686 
1 1 1    1   -8   40 o   83.455   8.9253   83.005   16.811   83.005   16.811   0.0000   0.0000   83.455   8.9253  ?   ?  0.000000 8.925286 
1 1 1    1   -8   41 o   66.486   9.8162   53.839   14.512   53.839   14.512   0.0000   0.0000   66.486   9.8162  ?   ?  0.000000 9.816214 
1 1 1    1   -8   42 o   32.484   9.3568   12.989   7.3458   8.2625   8.8340   23.580   13.225   28.382   10.394   42.980   12.606 -14.59830 16.33847 
1 1 1    1   -8   43 o   53.611   11.653   36.991   13.913   0.0000   0.0000   36.991   13.913  ?   ?    53.611   11.653 0.000000 11.65350 
1 1 1    1   -8   44 o   24.568   10.398   1.9839   10.108   0.0000   0.0000   1.9839   10.108  ?   ?    24.568   10.398 0.000000 10.39784 
1 1 1    1   -8   45 o   28.365   9.1665   9.8067   6.7923   12.850   8.6472   4.9046   10.975   32.061   10.341   27.010   11.083 5.051775 15.15792 
1 1 1    1   -8   46 o   22.066   9.2871   1.8996   7.9907  -1.6135   11.249   5.4780   11.353   23.483   10.434   27.481   11.273 -3.997961 15.36093 
1 1 1    1   -8   47 o   44.835   9.4958   26.206   9.4557   21.570   12.605   32.171   14.299   39.425   12.461   47.680   12.810 -8.254391 17.87094 
1 1 1    1   -8   48 o   23.891   9.8467   3.9616   8.7137   0.0002   11.446   9.4220   13.438   24.031   10.609   30.548   12.365 -6.517042 16.29187 
1 1 1    1   -7    0 o  341.742   9.0256  1340.40   70.647  1358.89  100.186  1322.12   99.636  343.870   12.731  339.173   12.837 4.697357 18.07978 
1 1 1    1   -7    1 o  461.281   11.337  2441.29  119.889  2652.06  169.906  2232.29  169.193  480.335   15.450  440.522   16.785 39.81216 22.81290 
1 1 1    1   -7    2 o  323.088   12.363  1199.63   91.401  1199.63   91.401   0.0000   0.0000  323.088   12.363  ?   ?  0.000000 12.36323 
1 1 1    1   -7    3 o  1195.09   38.795 16578.02  1061.46 16578.02  1061.46   0.0000   0.0000  1195.09   38.795  ?   ?  0.000000 38.79525 
1 1 1    1   -7    4 o  412.438   10.430  1952.72   98.532  1937.32  139.559  1968.03  139.133  410.489   14.855  413.747   14.692 -3.257782 20.89337 
1 1 1    1   -7    5 o  429.181   10.765  2114.68  105.830  2168.21  149.908  2061.49  149.426  434.252   15.081  423.386   15.421 10.86530 21.56991 
1 1 1    1   -7    6 o  648.589   15.302  4831.99  227.525  4609.73  321.964  5053.70  321.574  632.369   22.244  662.324   21.207 -29.95532 30.73304 
1 1 1    1   -7    7 o  384.710   9.9259  1699.23   87.466  1567.36  123.856  1830.41  123.535  369.100   14.667  399.020   13.525 -29.92084 19.95082 
1 1 1    1   -7    8 o  464.076   16.282  2479.05  172.947   0.0000   0.0000  2479.05  172.947  ?   ?   464.076   16.282 0.000000 16.28168 
1 1 1    1   -7    9 o  318.275   12.286  1165.19   89.474   0.0000   0.0000  1165.19   89.474  ?   ?   318.275   12.286 0.000000 12.28606 
1 1 1    1   -7   10 o  971.193   22.346 10891.50  497.509 11070.55  703.756 10712.63  703.412  975.112   31.524  958.957   32.042 16.15533 44.94949 
1 1 1    1   -7   11 o  499.300   12.213  2864.00  139.797  2814.37  197.827  2913.50  197.580  494.065   17.494  502.754   17.168 -8.689484 24.51093 
1 1 1    1   -7   12 o  517.964   12.595  3081.97  149.548  3054.47  211.573  3109.44  211.412  514.751   17.957  519.396   17.782 -4.645020 25.27122 
1 1 1    1   -7   13 o  350.016   9.2828  1406.67   74.418  1387.23  105.292  1426.07  105.195  347.278   13.250  352.131   13.054 -4.853271 18.60031 
1 1 1    1   -7   14 o  824.769   19.097  7824.12  361.082  7366.74  510.640  8281.52  510.655  798.251   27.948  846.818   26.337 -48.56659 38.40202 
1 1 1    1   -7   15 o  769.796   17.897  6809.50  315.824  6506.99  446.592  7112.14  446.692  751.016   25.979  785.415   24.840 -34.39905 35.94343 
1 1 1    1   -7   16 o  299.985   11.865  1034.14   81.432  1034.14   81.432   0.0000   0.0000  299.985   11.865  ?   ?  0.000000 11.86461 
1 1 1    1   -7   17 o  589.220   19.960  3995.22  269.222  3995.22  269.222   0.0000   0.0000  589.220   19.960  ?   ?  0.000000 19.96005 
1 1 1    1   -7   18 o  819.374   26.960  7746.21  505.724  7746.21  505.724   0.0000   0.0000  819.374   26.960  ?   ?  0.000000 26.96024 
1 1 1    1   -7   19 o  156.038   6.1992  279.613   22.131  240.957   31.191  318.801   31.405  144.626   9.4597  166.521   8.2526 -21.89494 12.55359 
1 1 1    1   -7   20 o  401.657   10.294  1852.29   94.709  1943.69  133.827  1760.57  134.051  411.147   14.220  391.207   14.975 19.93988 20.65096 
1 1 1    1   -7   21 o  395.965   14.454  1803.87  130.981   0.0000   0.0000  1803.87  130.981  ?   ?   395.965   14.454 0.000000 14.45378 
1 1 1    1   -7   22 o  274.743   11.319  868.258   71.140   0.0000   0.0000  868.258   71.140  ?   ?   274.743   11.319 0.000000 11.31927 
1 1 1    1   -7   23 o   24.627   7.9926   6.7142   5.1607  -2.4273   8.3612   12.340   6.5592   20.684   9.1017   32.249   8.6813 -11.56487 12.57799 
1 1 1    1   -7   24 o  292.822   8.2950  985.232   55.627  977.804   78.633  992.672   78.703  291.352   11.797  293.571   11.718 -2.219910 16.62802 
1 1 1    1   -7   25 o  663.732   15.731  5086.94  239.351  5065.16  338.350  5108.76  338.637  659.457   22.414  662.329   22.335 -2.871826 31.64198 
1 1 1    1   -7   26 o  376.765   9.8558  1633.94   85.052  1633.96  120.139  1633.92  120.426  375.974   13.963  375.962   13.997 0.1217651E-01 19.77083 
1 1 1    1   -7   27 f  234.977   7.3598  634.979   39.597  634.633   55.845  635.330   56.152  234.525   10.413  234.646   10.465 -0.1212158 14.76326 
1 1 1    1   -7   28 o  128.739   6.2071  190.778   18.265  208.497   26.233  174.107   25.445  134.354   8.5619  122.657   9.1145 11.69644 12.50520 
1 1 1    1   -7   29 o   48.185   11.751   27.889   12.863   27.889   12.863   0.0000   0.0000   48.185   11.751  ?   ?  0.000000 11.75149 
1 1 1    1   -7   30 o   85.671   9.4307   85.641   18.215   85.641   18.215   0.0000   0.0000   85.671   9.4307  ?   ?  0.000000 9.430710 
1 1 1    1   -7   31 o  176.821   6.6411  360.124   26.872  365.843   38.179  354.509   37.829  177.791   9.4007  174.996   9.4648 2.795044 13.34002 
1 1 1    1   -7   32 o   52.873   7.4132   32.818   8.7390   30.689   13.407   34.391   11.523   50.439   11.805   53.746   9.7097 -3.306911 15.28519 
1 1 1    1   -7   33 o   83.612   6.4874   80.941   12.338   98.462   18.293   66.322   16.710   91.926   8.7875   75.067   9.9555 16.85864 13.27899 
1 1 1    1   -7   34 o   97.673   8.9203  111.196   19.753   0.0000   0.0000  111.196   19.753  ?   ?    97.673   8.9203 0.000000 8.920304 
1 1 1    1   -7   35 o  108.356   6.1137  135.637   15.125  140.552   21.355  130.689   21.424  109.908   8.5427  105.887   8.9086 4.020348 12.34261 
1 1 1    1   -7   36 o   97.541   6.2671  110.111   13.939  131.988   20.026   89.548   19.415  106.477   8.2690   87.247   9.8807 19.22973 12.88430 
1 1 1    1   -7   37 o  154.515   6.4078  276.094   22.648  251.227   31.905  301.352   32.156  146.583   9.5466  160.837   8.7541 -14.25452 12.95264 
1 1 1    1   -7   38 o   21.760   8.3410   3.7640   5.8258   5.0556   8.4959   2.6177   8.0040   25.833   10.027   23.379   9.5131 2.453911 13.82185 
1 1 1    1   -7   39 o   82.313   6.2249   78.942   11.659   90.037   16.565   68.049   16.414   87.393   8.3702   75.485   9.7099 11.90842 12.81964 
1 1 1    1   -7   40 o   41.594   10.740   21.397   10.311   21.397   10.311   0.0000   0.0000   41.594   10.740  ?   ?  0.000000 10.73984 
1 1 1    1   -7   41 o   81.121   8.7357   78.733   15.990   78.733   15.990   0.0000   0.0000   81.121   8.7357  ?   ?  0.000000 8.735704 
1 1 1    1   -7   42 o   39.402   10.724   19.498   9.9437   0.0000   0.0000   19.498   9.9437  ?   ?    39.402   10.724 0.000000 10.72396 
1 1 1    1   -7   43 o   18.816   7.4214   2.5187   4.7163  -8.3575   7.3213   10.234   6.1663   15.822   7.5055   28.956   8.6374 -13.13402 11.44275 
1 1 1    1   -7   44 o   43.242   12.258   24.610   12.706   0.0000   0.0000   24.610   12.706  ?   ?    43.242   12.258 0.000000 12.25782 
1 1 1    1   -7   45 o   45.033   12.809   27.383   13.850   0.0000   0.0000   27.383   13.850  ?   ?    45.033   12.809 0.000000 12.80891 
1 1 1    1   -7   46 o   21.620   8.5806   3.5957   6.3408   6.3719   7.2945  -4.9884   12.827   25.036   9.3935   23.600   10.753 1.436543 14.27785 
1 1 1    1   -7   47 o   26.284   9.8461   7.4234   8.0078   15.173   9.9987  -6.4388   13.373   34.014   11.131   23.305   10.751 10.70891 15.47532 
1 1 1    1   -7   48 f   10.901   5.4545 -15.1618   5.7263 -15.2125   7.1651 -15.0720   9.5266   13.055   6.4597   16.218   7.9058 -3.162933 10.20931 
1 1 1    1   -6    0 o  1047.26   23.902 12623.71  573.835 12787.93  811.702 12459.64  811.348  1051.36   33.721  1037.64   34.155 13.72070 47.99679 
1 1 1    1   -6    1 o  667.662   15.695  5118.76  240.225  4531.36  339.988  5704.37  339.470  627.023   23.695  704.001   21.058 -76.97870 31.70031 
1 1 1    1   -6    2 o  644.774   15.168  4773.28  224.203  4867.93  317.357  4678.98  316.786  650.255   21.318  637.444   21.710 12.81085 30.42680 
1 1 1    1   -6    3 o  373.352   9.6522  1599.90   82.543  1596.42  116.929  1603.36  116.537  372.689   13.709  373.505   13.633 -0.8166809 19.33426 
1 1 1    1   -6    4 o  446.343   15.745  2290.53  160.853  2290.53  160.853   0.0000   0.0000  446.343   15.745  ?   ?  0.000000 15.74497 
1 1 1    1   -6    5 o  448.553   15.824  2313.48  162.462  2313.48  162.462   0.0000   0.0000  448.553   15.824  ?   ?  0.000000 15.82412 
1 1 1    1   -6    6 o   45.038   5.4648   23.598   5.5270   34.110   7.8705   13.371   7.7632   54.158   6.4669   33.732   9.5881 20.42669 11.56514 
1 1 1    1   -6    7 o  446.558   11.116  2288.23  113.794  2268.73  161.075  2307.67  160.785  444.119   15.846  447.935   15.682 -3.815704 22.29412 
1 1 1    1   -6    8 o  1081.89   24.730 13498.58  613.351 13939.92  867.573 13057.58  867.245  1095.73   34.582  1059.99   35.741 35.74133 49.73207 
1 1 1    1   -6    9 o  775.575   18.044  6920.91  320.816  6596.78  453.840  7244.65  453.566  755.157   26.256  791.740   25.021 -36.58362 36.26877 
1 1 1    1   -6   10 o  660.914   22.159  5046.94  335.260   0.0000   0.0000  5046.94  335.260  ?   ?   660.914   22.159 0.000000 22.15913 
1 1 1    1   -6   11 o  497.678   12.177  2845.41  138.922  2850.97  196.583  2839.86  196.348  497.302   17.270  496.329   17.283 0.9730225 24.43250 
1 1 1    1   -6   12 o  188.519   6.5580  408.109   28.298  395.319   40.039  420.875   40.000  185.350   9.4544  191.285   9.1484 -5.934906 13.15594 
1 1 1    1   -6   13 o  712.617   16.690  5841.64  272.661  5964.95  385.645  5718.38  385.558  718.479   23.445  703.333   23.948 15.14545 33.51379 
1 1 1    1   -6   14 o  1746.40   39.845 35534.23  1595.20 36929.67  2255.96 34138.81  2255.94  1765.89   55.797  1695.47   58.128 70.41968 80.57399 
1 1 1    1   -6   15 o  697.649   16.354  5591.29  261.551  5462.46  369.859  5720.16  369.917  688.359   23.472  704.518   22.935 -16.15863 32.81699 
1 1 1    1   -6   16 o  474.668   11.705  2585.10  127.372  2492.06  180.066  2678.28  180.197  465.492   16.902  482.648   16.310 -17.15591 23.48797 
1 1 1    1   -6   17 o  400.699   14.527  1845.49  133.218  1845.49  133.218   0.0000   0.0000  400.699   14.527  ?   ?  0.000000 14.52665 
1 1 1    1   -6   18 o  858.351   28.161  8503.12  553.385  8503.12  553.385   0.0000   0.0000  858.351   28.161  ?   ?  0.000000 28.16121 
1 1 1    1   -6   19 o  312.199   8.6036  1118.72   61.517  1128.12   86.891  1109.27   87.106  313.300   12.121  310.659   12.255 2.641022 17.23669 
1 1 1    1   -6   20 o  311.066   12.189  1112.32   86.748   0.0000   0.0000  1112.32   86.748  ?   ?   311.066   12.189 0.000000 12.18855 
1 1 1    1   -6   21 o  551.270   13.288  3490.08  167.924  3392.55  237.324  3587.87  237.638  542.622   19.108  558.118   18.599 -15.49542 26.66580 
1 1 1    1   -6   22 o  681.372   16.045  5339.91  250.619  5469.37  354.306  5210.27  354.553  688.081   22.492  671.431   23.069 16.64966 32.21881 
1 1 1    1   -6   23 f  401.072   14.619  1853.06  134.191   0.0000   0.0000  1853.06  134.191  ?   ?   401.072   14.619 0.000000 14.61940 
1 1 1    1   -6   24 f  141.634   6.1678  230.566   19.978  213.426   28.170  247.910   28.337  136.027   9.0857  146.705   8.4618 -10.67789 12.41576 
1 1 1    1   -6   25 o  370.192   9.7195  1576.10   82.413  1561.70  116.408  1590.57  116.691  367.863   13.828  371.269   13.734 -3.405914 19.48973 
1 1 1    1   -6   26 o  232.164   7.3070  619.574   38.841  606.725   54.791  632.553   55.069  229.400   10.446  234.262   10.279 -4.862854 14.65575 
1 1 1    1   -6   27 f  203.190   6.9282  474.725   32.225  496.568   45.721  453.162   45.426  207.517   9.6371  198.169   10.032 9.348343 13.91085 
1 1 1    1   -6   28 o  114.735   6.1399  151.597   16.091  169.954   23.207  134.604   22.329  121.272   8.3995  107.768   9.1240 13.50452 12.40156 
1 1 1    1   -6   29 o  100.415   6.1487  116.251   14.086  131.428   20.451  102.550   19.430  106.539   8.4423   93.932   9.1388 12.60684 12.44142 
1 1 1    1   -6   30 o  285.522   11.689  944.397   76.345  944.397   76.345   0.0000   0.0000  285.522   11.689  ?   ?  0.000000 11.68851 
1 1 1    1   -6   31 o   80.635   9.4497   76.041   17.137   76.041   17.137   0.0000   0.0000   80.635   9.4497  ?   ?  0.000000 9.449694 
1 1 1    1   -6   32 o   69.980   6.7325   56.867   10.667   64.730   16.263   50.929   14.133   74.216   9.7978   65.709   9.6711 8.506790 13.76688 
1 1 1    1   -6   33 o  228.092   7.2931  599.970   38.086  569.526   53.645  630.911   54.081  221.474   10.597  233.253   10.138 -11.77921 14.66527 
1 1 1    1   -6   34 o  260.505   7.8318  783.647   46.718  763.122   65.768  804.554   66.375  256.071   11.231  263.012   11.033 -6.940735 15.74351 
1 1 1    1   -6   35 o   97.486   8.6711  110.773   19.176   0.0000   0.0000  110.773   19.176  ?   ?    97.486   8.6711 0.000000 8.671109 
1 1 1    1   -6   36 o  160.742   6.4756  298.356   23.813  282.095   33.412  315.144   33.949  155.652   9.4075  164.646   9.0289 -8.993774 13.03931 
1 1 1    1   -6   37 f  151.054   6.3813  263.805   22.047  271.846   31.072  255.651   31.289  152.726   8.9135  147.991   9.2692 4.734619 12.85957 
1 1 1    1   -6   38 o   13.553   6.3888  -5.7160   5.1510  -6.1994   6.9503  -5.1269   7.6721   16.417   7.6348   18.066   8.2636 -1.649040 11.25065 
1 1 1    1   -6   39 o   26.600   10.103   6.0640   8.4965   6.0640   8.4965   0.0000   0.0000   26.600   10.103  ?   ?  0.000000 10.10277 
1 1 1    1   -6   40 o   52.813   7.0893   33.067   8.3665   52.886   12.233   15.650   11.468   66.707   8.1700   36.516   11.919 30.19059 14.45017 
1 1 1    1   -6   41 o  118.643   8.9345  167.607   24.122   0.0000   0.0000  167.607   24.122  ?   ?   118.643   8.9345 0.000000 8.934476 
1 1 1    1   -6   42 o   59.439   9.2769   43.123   12.228   43.123   12.228   0.0000   0.0000   59.439   9.2769  ?   ?  0.000000 9.276892 
1 1 1    1   -6   43 o   60.073   6.4833   42.875   8.7872   43.282   12.642   42.495   12.222   59.154   9.6556   58.713   9.3974 0.4419022 13.47369 
1 1 1    1   -6   44 o  106.675   6.3664  134.713   15.498  125.723   21.058  145.336   22.892  101.343   9.1630  108.941   9.2537 -7.598434 13.02274 
1 1 1    1   -6   45 o   36.527   13.182   16.275   14.135   0.0000   0.0000   16.275   14.135  ?   ?    36.527   13.182 0.000000 13.18195 
1 1 1    1   -6   46 o   38.919   12.746   20.094   13.110   0.0000   0.0000   20.094   13.110  ?   ?    38.919   12.746 0.000000 12.74636 
1 1 1    1   -6   47 o   36.910   12.599   18.222   12.791   0.0000   0.0000   18.222   12.791  ?   ?    36.910   12.599 0.000000 12.59891 
1 1 1    1   -6   48 o   66.997   7.7164   55.782   11.635   50.632   16.167   61.315   16.757   60.594   12.063   67.575   11.210 -6.980473 16.46763 
1 1 1    1   -5    0 o  1243.94   28.273 17840.03  806.236 17649.62  1140.18 18030.43  1140.20  1232.93   40.395  1246.34   39.958 -13.41431 56.81902 
1 1 1    1   -5    1 o  759.651   17.638  6629.57  307.159  6235.84  434.566  7022.66  434.211  735.347   25.819  780.680   24.292 -45.33282 35.44999 
1 1 1    1   -5    2 o  384.989   9.8625  1701.21   86.971  1627.30  123.185  1774.67  122.807  376.237   14.308  392.977   13.653 -16.74020 19.77683 
1 1 1    1   -5    3 o  834.316   19.237  8000.37  367.930  8357.99  520.524  7643.27  520.140  851.278   26.706  813.793   27.922 37.48541 38.63757 
1 1 1    1   -5    4 o  295.798   8.2128  1004.18   55.637  973.513   78.797  1034.66   78.569  291.042   11.835  300.083   11.442 -9.041168 16.46163 
1 1 1    1   -5    5 o  398.288   14.396  1823.44  131.229  1823.44  131.229   0.0000   0.0000  398.288   14.396  ?   ?  0.000000 14.39627 
1 1 1    1   -5    6 o  557.574   18.990  3577.29  242.383  3577.29  242.383   0.0000   0.0000  557.574   18.990  ?   ?  0.000000 18.99043 
1 1 1    1   -5    7 o  249.818   7.4554  716.305   42.649  751.158   60.421  681.697   60.208  255.676   10.330  243.516   10.812 12.15936 14.95356 
1 1 1    1   -5    8 o  457.501   11.338  2401.93  118.916  2396.30  168.292  2407.53  168.054  456.414   16.110  457.489   16.049 -1.075317 22.73953 
1 1 1    1   -5    9 o  268.885   7.7995  829.932   48.025  826.238   68.013  833.604   67.824  268.083   11.091  269.283   11.010 -1.200104 15.62777 
1 1 1    1   -5   10 o  1104.28   25.287 14089.58  640.132 13883.64  905.407 14295.40  905.160  1091.03   36.250  1107.40   35.702 -16.36316 50.87930 
1 1 1    1   -5   11 o  853.382   28.152  8452.57  549.987   0.0000   0.0000  8452.57  549.987  ?   ?   853.382   28.152 0.000000 28.15171 
1 1 1    1   -5   12 o  586.841   19.936  3975.42  267.806   0.0000   0.0000  3975.42  267.806  ?   ?   586.841   19.936 0.000000 19.93570 
1 1 1    1   -5   13 o  207.146   6.8261  492.685   32.371  506.778   45.774  478.585   45.785  209.923   9.5366  203.967   9.8206 5.956192 13.68910 
1 1 1    1   -5   14 o  120.948   5.7661  168.117   15.941  148.428   22.519  187.898   22.571  113.412   8.7284  127.758   7.7428 -14.34521 11.66775 
1 1 1    1   -5   15 o  253.023   7.5601  734.842   43.802  753.614   61.915  716.032   61.977  256.069   10.570  249.572   10.859 6.496780 15.15370 
1 1 1    1   -5   16 o  243.556   7.4066  680.836   41.306  601.602   58.337  760.499   58.495  228.721   11.160  257.297   9.9357 -28.57561 14.94180 
1 1 1    1   -5   17 o  509.505   17.610  2985.45  205.383  2985.45  205.383   0.0000   0.0000  509.505   17.610  ?   ?  0.000000 17.61045 
1 1 1    1   -5   18 o  816.250   26.852  7684.44  501.768  7684.44  501.768   0.0000   0.0000  816.250   26.852  ?   ?  0.000000 26.85170 
1 1 1    1   -5   20 o  896.948   20.663  9256.31  424.884  9063.02  600.723  9449.80  601.029  885.294   29.642  904.167   29.034 -18.87323 41.49229 
1 1 1    1   -5   21 o  625.785   14.848  4499.04  213.004  4522.24  301.091  4475.81  301.377  626.329   21.000  623.080   21.130 3.248962 29.79013 
1 1 1    1   -5   22 o  424.958   10.753  2074.33  104.669  2053.08  147.881  2095.67  148.169  422.317   15.300  426.696   15.172 -4.378662 21.54685 
1 1 1    1   -5   23 o  537.163   13.023  3316.55  160.372  3417.91  226.706  3215.02  226.894  544.293   18.195  527.760   18.784 16.53345 26.15089 
1 1 1    1   -5   24 o  723.145   24.220  6076.20  400.949   0.0000   0.0000  6076.20  400.949  ?   ?   723.145   24.220 0.000000 24.22019 
1 1 1    1   -5   25 o  556.048   19.154  3583.53  243.790   0.0000   0.0000  3583.53  243.790  ?   ?   556.048   19.154 0.000000 19.15377 
1 1 1    1   -5   26 o  429.760   10.895  2126.80  107.246  2175.27  151.578  2078.20  151.761  433.675   15.270  423.781   15.648 9.893890 21.86442 
1 1 1    1   -5   27 o  182.630   6.6627  383.496   27.848  426.332   39.592  341.553   39.177  192.337   9.0044  171.991   9.9791 20.34523 13.44108 
1 1 1    1   -5   28 o  274.460   8.0228  866.790   50.424  877.624   71.325  855.964   71.297  275.647   11.311  272.193   11.452 3.454376 16.09607 
1 1 1    1   -5   29 o  110.067   6.0837  139.562   15.291  140.410   22.030  138.775   21.240  110.101   8.8014  109.489   8.5297 0.6120453 12.25646 
1 1 1    1   -5   30 o  381.295   9.9896  1678.26   87.244  1765.55  123.272  1590.66  123.490  389.851   13.815  369.725   14.599 20.12549 20.09912 
1 1 1    1   -5   31 o  140.251   8.9714  227.725   28.693  227.725   28.693   0.0000   0.0000  140.251   8.9714  ?   ?  0.000000 8.971363 
1 1 1    1   -5   32 o  267.288   11.222  828.997   68.607  828.997   68.607   0.0000   0.0000  267.288   11.222  ?   ?  0.000000 11.22166 
1 1 1    1   -5   33 o   70.711   6.3776   57.992   10.227   56.339   14.225   59.761   14.715   69.246   9.1873   71.347   9.2113 -2.101471 13.00977 
1 1 1    1   -5   34 o  255.425   7.7365  753.153   45.249  742.623   63.765  763.834   64.220  252.708   11.033  256.324   10.954 -3.616119 15.54785 
1 1 1    1   -5   35 o   39.269   8.7348   18.528   7.6601   19.108   11.164   18.013   10.530   40.059   11.534   38.912   11.201 1.147053 16.07777 
1 1 1    1   -5   36 o   37.547   10.739   16.808   9.7085   0.0000   0.0000   16.808   9.7085  ?   ?    37.547   10.739 0.000000 10.73864 
1 1 1    1   -5   37 o  211.808   10.214  524.237   49.446   0.0000   0.0000  524.237   49.446  ?   ?   211.808   10.214 0.000000 10.21352 
1 1 1    1   -5   38 o  148.284   6.3464  254.569   21.524  252.966   30.346  256.192   30.533  147.064   9.0448  148.003   9.0423 -0.9389038 12.78950 
1 1 1    1   -5   39 o   81.642   6.2029   77.604   11.522   75.496   15.998   79.875   16.609   79.870   8.8879   82.158   8.9637 -2.288254 12.62310 
1 1 1    1   -5   40 o  142.520   9.1191  240.152   29.638   0.0000   0.0000  240.152   29.638  ?   ?   142.520   9.1191 0.000000 9.119089 
1 1 1    1   -5   41 o   55.504   6.4628   36.372   8.0697   34.886   11.426   37.851   11.398   53.413   9.6883   55.840   9.2262 -2.426262 13.37851 
1 1 1    1   -5   42 o   68.994   6.2828   56.058   9.8283   63.274   14.162   49.354   13.651   72.496   8.6949   63.544   9.6758 8.952087 13.00853 
1 1 1    1   -5   43 o   54.108   10.123   36.551   12.095   36.551   12.095   0.0000   0.0000   54.108   10.123  ?   ?  0.000000 10.12301 
1 1 1    1   -5   44 o   51.922   7.3110   32.618   8.4614   32.176   10.852   33.302   13.513   50.612   9.7062   50.552   11.866 0.6010056E-01 15.32990 
1 1 1    1   -5   45 o   54.514   7.9238   36.420   9.6128   30.534   14.147   41.468   13.102   47.690   12.710   57.005   10.410 -9.314495 16.42894 
1 1 1    1   -5   46 o   58.082   7.8632   41.431   10.201   32.667   13.745   52.177   15.221   49.274   12.227   63.555   10.835 -14.28129 16.33683 
1 1 1    1   -5   47 o   25.479   10.878   2.5090   11.230   0.0000   0.0000   2.5090   11.230  ?   ?    25.479   10.878 0.000000 10.87799 
1 1 1    1   -5   48 o   43.562   9.2896   24.720   8.9936   33.998   11.939   12.548   13.675   50.411   10.665   32.796   12.724 17.61415 16.60202 
1 1 1    1   -4    0 o  403.454   10.226  1868.39   94.504  1904.40  133.526  1832.23  133.771  407.054   14.332  399.232   14.641 7.821228 20.48792 
1 1 1    1   -4    1 o  950.194   21.763 10384.79  474.065 10801.08  670.471  9968.61  670.386  967.025   30.282  928.673   31.535 38.35193 43.71995 
1 1 1    1   -4    2 o  623.216   14.712  4458.98  210.194  4335.01  297.408  4582.71  297.110  613.609   21.175  630.995   20.567 -17.38550 29.51892 
1 1 1    1   -4    3 o  823.027   19.000  7784.80  358.491  7785.91  507.111  7783.68  506.855  821.551   26.962  821.435   26.953 0.1159058 38.12358 
1 1 1    1   -4    4 o  614.852   14.555  4339.96  205.158  4139.66  290.243  4539.98  290.032  599.609   21.148  628.091   20.169 -28.48230 29.22408 
1 1 1    1   -4    5 o  419.987   10.575  2024.75  101.732  1939.56  143.952  2109.75  143.789  410.717   15.316  428.435   14.662 -17.71783 21.20222 
1 1 1    1   -4    6 o  565.413   19.214  3678.54  248.690  3678.54  248.690   0.0000   0.0000  565.413   19.214  ?   ?  0.000000 19.21432 
1 1 1    1   -4    7 o  1012.99   32.998 11872.37  765.256 11872.37  765.256   0.0000   0.0000  1012.99   32.998  ?   ?  0.000000 32.99772 
1 1 1    1   -4    8 o  1115.05   25.443 14329.24  650.379 14774.10  919.888 13884.61  919.661  1128.76   35.594  1093.81   36.729 34.94946 51.14612 
1 1 1    1   -4    9 o  500.362   12.205  2873.82  139.995  3069.99  198.094  2678.10  197.870  516.561   16.750  482.293   17.928 34.26758 24.53534 
1 1 1    1   -4   10 o  550.611   13.259  3482.05  167.367  3322.12  236.793  3641.71  236.594  536.876   19.271  562.275   18.380 -25.39923 26.63044 
1 1 1    1   -4   11 o  929.727   21.428  9971.79  456.707  9739.77  645.960 10203.69  645.803  915.216   30.832  937.094   30.101 -21.87775 43.08935 
1 1 1    1   -4   12 o  1054.01   34.613 12979.09  835.212   0.0000   0.0000 12979.09  835.212  ?   ?   1054.01   34.613 0.000000 34.61329 
1 1 1    1   -4   13 o  445.682   15.801  2287.71  161.179   0.0000   0.0000  2287.71  161.179  ?   ?   445.682   15.801 0.000000 15.80052 
1 1 1    1   -4   14 o  902.028   20.799  9374.03  430.089  9575.88  608.207  9172.14  608.269  908.981   29.226  889.372   29.876 19.60883 41.79398 
1 1 1    1   -4   15 o  540.942   13.059  3359.37  161.944  3345.12  228.970  3373.64  229.077  539.044   18.557  541.348   18.486 -2.304138 26.19334 
1 1 1    1   -4   16 f  179.062   9.1213  368.702   37.319  368.702   37.319   0.0000   0.0000  179.062   9.1213  ?   ?  0.000000 9.121263 
1 1 1    1   -4   17 o  871.580   20.090  8731.34  401.402  8492.02  567.551  8970.86  567.787  857.813   28.902  881.850   28.122 -24.03711 40.32616 
1 1 1    1   -4   18 o  427.840   15.300  2104.25  149.823   0.0000   0.0000  2104.25  149.823  ?   ?   427.840   15.300 0.000000 15.30018 
1 1 1    1   -4   19 f  629.445   14.904  4549.06  215.061  4371.27  303.997  4727.18  304.287  616.081   21.558  640.810   20.741 -24.72943 29.91521 
1 1 1    1   -4   20 o  566.062   19.285  3688.74  249.894  3688.74  249.894   0.0000   0.0000  566.062   19.285  ?   ?  0.000000 19.28535 
1 1 1    1   -4   21 o  169.535   9.0347  330.654   34.987  330.654   34.987   0.0000   0.0000  169.535   9.0347  ?   ?  0.000000 9.034744 
1 1 1    1   -4   22 f  537.713   13.011  3321.02  160.387  3212.16  226.672  3430.17  226.972  527.909   18.760  545.643   18.171 -17.73407 26.11718 
1 1 1    1   -4   23 o  308.817   8.5679  1095.23   60.597  1070.84   85.494  1119.85   85.902  305.049   12.250  311.984   12.033 -6.935028 17.17195 
1 1 1    1   -4   24 o  256.645   7.6890  756.578   45.187  762.233   63.744  750.865   64.065  257.336   10.830  255.393   10.968 1.943451 15.41348 
1 1 1    1   -4   25 o  586.735   20.071  3992.42  269.574   0.0000   0.0000  3992.42  269.574  ?   ?   586.735   20.071 0.000000 20.07133 
1 1 1    1   -4   26 o  574.807   19.759  3839.76  259.984   0.0000   0.0000  3839.76  259.984  ?   ?   574.807   19.759 0.000000 19.75930 
1 1 1    1   -4   27 o  164.303   6.4348  310.405   24.190  321.480   34.418  299.593   34.007  166.964   9.0256  161.139   9.2447 5.825668 12.91998 
1 1 1    1   -4   28 o  220.901   7.1675  561.237   36.248  570.378   51.329  552.144   51.197  222.324   10.097  218.713   10.239 3.610840 14.38070 
1 1 1    1   -4   29 o  179.983   6.6205  372.668   27.270  388.455   38.713  357.119   38.420  183.449   9.2350  175.829   9.5676 7.620377 13.29754 
1 1 1    1   -4   30 o  299.469   8.4609  1033.37   58.027  1014.28   81.937  1052.57   82.190  295.876   12.106  301.468   11.916 -5.591949 16.98648 
1 1 1    1   -4   31 o  165.089   6.4178  313.801   24.243  315.409   34.154  312.168   34.416  165.148   9.0558  164.276   9.1753 0.8725281 12.89159 
1 1 1    1   -4   32 o   93.218   8.5246  101.021   18.015  101.021   18.015   0.0000   0.0000   93.218   8.5246  ?   ?  0.000000 8.524565 
1 1 1    1   -4   33 o  322.344   12.639  1210.24   93.212  1210.24   93.212   0.0000   0.0000  322.344   12.639  ?   ?  0.000000 12.63854 
1 1 1    1   -4   34 o  220.387   7.1907  560.244   36.280  540.107   51.045  580.802   51.576  215.656   10.355  223.725   10.082 -8.069092 14.45267 
1 1 1    1   -4   35 o  112.904   8.6126  148.205   22.123  148.205   22.123   0.0000   0.0000  112.904   8.6126  ?   ?  0.000000 8.612567 
1 1 1    1   -4   36 o   35.228   8.6351   14.932   6.9185   25.773   9.5899   3.1662   9.9909   46.342   9.3497   26.115   10.628 20.22710 14.15515 
1 1 1    1   -4   37 o  331.063   13.098  1292.96   99.212   0.0000   0.0000  1292.96   99.212  ?   ?   331.063   13.098 0.000000 13.09823 
1 1 1    1   -4   39 o  101.367   6.1229  119.332   14.162  112.505   19.915  126.315   20.143   97.675   8.9952  103.675   8.5511 -6.000381 12.41110 
1 1 1    1   -4   40 o  108.058   8.6832  137.935   21.329   0.0000   0.0000  137.935   21.329  ?   ?   108.058   8.6832 0.000000 8.683234 
1 1 1    1   -4   41 o   76.921   6.1410   69.262   10.739   72.143   15.343   66.494   15.036   77.701   8.7664   74.484   8.9875 3.216850 12.55487 
1 1 1    1   -4   42 o   47.782   6.7808   27.245   7.2192   37.288   10.269   17.432   10.151   55.564   8.3175   37.492   11.057 18.07182 13.83589 
1 1 1    1   -4   43 o   77.251   6.4869   70.531   11.382   64.669   15.136   78.158   17.266   72.816   9.2780   79.976   9.6097 -7.160126 13.35766 
1 1 1    1   -4   44 o   25.136   9.6121   5.7703   7.7244   5.7703   7.7244   0.0000   0.0000   25.136   9.6121  ?   ?  0.000000 9.612050 
1 1 1    1   -4   45 o   64.002   7.2579   49.461   10.461   50.642   14.513   48.183   15.092   63.192   10.378   61.155   11.177 2.036922 15.25225 
1 1 1    1   -4   46 o   26.609   9.5095   7.9034   7.3363   13.078   11.179   3.9887   9.7230   33.009   11.745   25.328   10.416 7.681335 15.69838 
1 1 1    1   -4   47 o   24.959   9.4411   6.3148   7.4020   11.529   9.8615  -0.4132   11.202   30.908   11.028   23.937   10.534 6.970739 15.25041 
1 1 1    1   -4   48 o   26.197   11.139   3.4197   11.692   0.0000   0.0000   3.4197   11.692  ?   ?    26.197   11.139 0.000000 11.13896 
1 1 1    1   -3    0 o  1308.63   42.442 19907.92  1271.57   0.0000   0.0000 19907.92  1271.57  ?   ?   1308.63   42.442 0.000000 42.44242 
1 1 1    1   -3    1 o  620.636   14.656  4422.08  208.521  4499.47  294.858  4344.65  294.929  625.229   20.600  614.319   20.973 10.90997 29.39777 
1 1 1    1   -3    2 o  524.305   12.627  3154.61  151.766  3449.42  214.688  2860.13  214.570  547.724   17.119  498.528   18.809 49.19604 25.43291 
1 1 1    1   -3    3 o  391.258   9.9862  1757.10   89.497  1490.69  126.659  2022.74  126.477  359.988   15.383  419.611   13.164 -59.62311 20.24724 
1 1 1    1   -3    4 o  792.884   18.350  7223.72  333.533  7313.36  471.787  7134.16  471.588  796.404   25.876  786.519   26.192 9.885559 36.81767 
1 1 1    1   -3    5 o  716.179   16.701  5891.17  274.203  6226.69  387.855  5555.92  387.708  735.256   23.039  694.276   24.398 40.98041 33.55672 
1 1 1    1   -3    6 o  1005.23   23.009 11627.45  530.226 10596.89  749.908 12657.71  749.798  956.803   34.244  1046.64   31.285 -89.83966 46.38326 
1 1 1    1   -3    7 o  1058.95   34.437 12978.58  834.869 12978.58  834.869   0.0000   0.0000  1058.95   34.437  ?   ?  0.000000 34.43682 
1 1 1    1   -3    8 o  926.752   30.297  9927.50  642.803  9927.50  642.803   0.0000   0.0000  926.752   30.297  ?   ?  0.000000 30.29700 
1 1 1    1   -3    9 o  1108.67   25.326 14170.85  643.682 13818.51  910.400 14523.05  910.209  1090.83   36.457  1118.69   35.537 -27.85132 50.91209 
1 1 1    1   -3   10 o  722.675   16.888  6004.66  279.782  6083.13  395.777  5926.27  395.566  725.900   23.816  716.404   24.120 9.496460 33.89651 
1 1 1    1   -3   11 o  471.500   11.637  2552.80  125.788  2547.33  177.958  2558.26  177.823  470.276   16.533  471.291   16.484 -1.015625 23.34646 
1 1 1    1   -3   12 o  621.829   14.759  4446.52  210.396  4426.84  297.582  4466.18  297.508  619.078   20.999  621.848   20.899 -2.769958 29.62648 
1 1 1    1   -3   13 o  278.239   11.311  890.470   72.000   0.0000   0.0000  890.470   72.000  ?   ?   278.239   11.311 0.000000 11.31147 
1 1 1    1   -3   14 o  411.654   14.840  1950.15  139.814   0.0000   0.0000  1950.15  139.814  ?   ?   411.654   14.840 0.000000 14.83986 
1 1 1    1   -3   15 o  1054.64   34.406 12907.25  830.733 12907.25  830.733   0.0000   0.0000  1054.64   34.406  ?   ?  0.000000 34.40635 
1 1 1    1   -3   16 o  217.877   6.9992  544.883   34.914  548.067   49.294  541.678   49.457  218.362   9.8729  217.077   9.9649 1.284668 14.02758 
1 1 1    1   -3   17 o  473.201   16.577  2574.58  179.549   0.0000   0.0000  2574.58  179.549  ?   ?   473.201   16.577 0.000000 16.57719 
1 1 1    1   -3   18 o  473.444   11.681  2571.67  126.776  2539.10  179.170  2604.33  179.406  469.914   16.659  475.936   16.468 -6.021667 23.42445 
1 1 1    1   -3   19 o  478.520   11.791  2627.37  129.343  2684.41  182.799  2570.19  183.038  483.163   16.528  472.723   16.917 10.43942 23.65115 
1 1 1    1   -3   20 o  1070.67   24.477 13205.61  600.780 12948.32  849.498 13463.07  849.763  1056.82   35.113  1077.88   34.434 -21.05603 49.17919 
1 1 1    1   -3   21 o  244.363   10.536  686.462   58.884  686.462   58.884   0.0000   0.0000  244.363   10.536  ?   ?  0.000000 10.53621 
1 1 1    1   -3   22 o  502.499   17.447  2908.24  200.673  2908.24  200.673   0.0000   0.0000  502.499   17.447  ?   ?  0.000000 17.44670 
1 1 1    1   -3   23 o  344.293   9.2077  1361.43   72.609  1259.15  102.482  1464.53  102.888  330.702   13.547  356.796   12.599 -26.09460 18.49976 
1 1 1    1   -3   24 o  377.011   9.8360  1633.50   84.938  1633.19  119.958  1633.81  120.283  376.481   13.923  376.547   13.958 -0.6683350E-01 19.71521 
1 1 1    1   -3   25 o  512.498   12.534  3022.79  147.263  3029.46  208.198  3016.12  208.325  511.719   17.775  510.577   17.826 1.142151 25.17343 
1 1 1    1   -3   26 o   99.065   8.4074  113.549   18.913   0.0000   0.0000  113.549   18.913  ?   ?    99.065   8.4074 0.000000 8.407433 
1 1 1    1   -3   27 o  105.302   8.4184  128.251   20.153   0.0000   0.0000  128.251   20.153  ?   ?   105.302   8.4184 0.000000 8.418432 
1 1 1    1   -3   28 o  311.097   8.6614  1113.96   61.711  1157.34   87.270  1070.57   87.275  316.492   12.050  304.277   12.539 12.21515 17.39045 
1 1 1    1   -3   29 o   88.875   6.1502   91.148   12.453   94.637   17.947   87.908   17.294   90.263   8.7842   86.961   8.7960 3.301170 12.43111 
1 1 1    1   -3   30 o  554.058   13.486  3558.04  171.297  3659.69  242.029  3456.02  242.472  558.632   18.927  542.451   19.530 16.18091 27.19652 
1 1 1    1   -3   31 o  220.471   7.1528  559.765   36.104  536.328   50.812  583.662   51.308  215.252   10.327  224.640   9.9882 -9.387558 14.36728 
1 1 1    1   -3   32 o   75.655   6.0777   66.224   10.452   71.690   14.824   60.820   14.740   78.424   8.3749   72.036   9.1306 6.387634 12.38977 
1 1 1    1   -3   33 o  114.861   8.6947  153.108   22.724  153.108   22.724   0.0000   0.0000  114.861   8.6947  ?   ?  0.000000 8.694697 
1 1 1    1   -3   34 o  267.835   11.275  834.149   69.073  834.149   69.073   0.0000   0.0000  267.835   11.275  ?   ?  0.000000 11.27498 
1 1 1    1   -3   35 o  175.674   6.6265  356.019   26.639  342.018   37.552  370.203   37.796  171.579   9.5851  178.607   9.2626 -7.027710 13.32926 
1 1 1    1   -3   36 o  196.344   6.8850  445.149   30.942  455.585   43.543  434.505   43.977  197.947   9.6245  193.205   9.9626 4.742722 13.85223 
1 1 1    1   -3   37 o  185.619   9.5656  401.680   40.567  401.680   40.567   0.0000   0.0000  185.619   9.5656  ?   ?  0.000000 9.565623 
1 1 1    1   -3   38 o  180.212   9.6102  380.047   39.559   0.0000   0.0000  380.047   39.559  ?   ?   180.212   9.6102 0.000000 9.610170 
1 1 1    1   -3   39 o   90.093   8.8158   95.710   17.975   0.0000   0.0000   95.710   17.975  ?   ?    90.093   8.8158 0.000000 8.815832 
1 1 1    1   -3   40 o   85.923   6.1414   86.064   12.017   90.795   16.981   81.317   17.008   87.590   8.5664   82.672   9.1260 4.917984 12.51668 
1 1 1    1   -3   41 o  140.162   6.2853  229.126   20.144  247.911   28.419  210.157   28.558  144.734   8.6041  132.790   9.4428 11.94452 12.77489 
1 1 1    1   -3   42 o   39.597   8.3526   19.216   7.3431   6.0053   9.8256   35.929   11.052   27.447   10.746   54.237   9.2183 -26.78942 14.15827 
1 1 1    1   -3   43 o   71.804   6.5737   61.023   10.701   46.516   14.208   80.036   16.266   61.085   10.526   81.336   8.8671 -20.25062 13.76311 
1 1 1    1   -3   44 o   58.708   7.8243   41.777   10.268   46.996   14.600   36.668   14.445   60.916   10.853   53.052   12.140 7.863731 16.28406 
1 1 1    1   -3   45 o   26.994   10.614   6.2574   9.6210   6.2574   9.6210   0.0000   0.0000   26.994   10.614  ?   ?  0.000000 10.61419 
1 1 1    1   -3   46 o   51.007   11.993   34.644   13.786   34.644   13.786   0.0000   0.0000   51.007   11.993  ?   ?  0.000000 11.99336 
1 1 1    1   -3   47 o   80.409   6.7652   78.086   12.355   62.622   17.316   94.121   17.633   68.893   11.360   86.701   9.0026 -17.80837 14.49457 
1 1 1    1   -3   48 o   79.393   7.4614   77.449   13.421   63.353   18.122   94.573   19.973   68.289   12.014   85.208   10.443 -16.91911 15.91853 
1 1 1    1   -2    2 o  461.334   11.346  2441.79  119.995  2324.35  169.666  2559.33  169.733  449.566   16.491  471.842   15.714 -22.27597 22.77849 
1 1 1    1   -2    3 o  145.557   5.8079  243.294   19.341  253.997   27.378  232.631   27.326  148.607   8.0668  142.176   8.4217 6.430374 11.66184 
1 1 1    1   -2    4 o  887.189   20.395  9049.51  414.808  9054.42  586.688  9044.60  586.567  885.603   28.937  885.119   28.947 0.4832764 40.93000 
1 1 1    1   -2    5 o  1365.18   31.000 21513.01  970.185 20999.53  1372.10 22026.42  1372.00  1343.05   44.627  1376.04   43.548 -32.98462 62.35395 
1 1 1    1   -2    6 o  1225.91   27.886 17324.32  783.687 17117.36  1108.35 17531.26  1108.25  1214.35   39.868  1229.14   39.382 -14.79492 56.03918 
1 1 1    1   -2    7 o  1214.37   27.635 16997.78  769.321 16742.93  1088.05 17252.58  1087.93  1201.10   39.570  1219.49   38.965 -18.39001 55.53440 
1 1 1    1   -2    8 o  785.595   25.898  7118.56  465.771  7118.56  465.771   0.0000   0.0000  785.595   25.898  ?   ?  0.000000 25.89812 
1 1 1    1   -2    9 o  544.971   18.641  3418.50  232.545  3418.50  232.545   0.0000   0.0000  544.971   18.641  ?   ?  0.000000 18.64118 
1 1 1    1   -2   10 o  477.121   11.739  2613.03  128.397  2707.84  181.684  2518.45  181.477  485.101   16.361  467.741   16.953 17.35992 23.55995 
1 1 1    1   -2   11 o  640.765   15.155  4719.93  222.618  4439.93  314.890  4999.72  314.770  620.045   22.189  658.295   20.884 -38.24951 30.47147 
1 1 1    1   -2   12 o  597.565   14.247  4105.14  195.172  3860.36  276.032  4349.85  275.999  578.128   20.862  613.993   19.634 -35.86469 28.64776 
1 1 1    1   -2   13 o  390.597   10.050  1752.46   89.914  1667.97  127.129  1837.03  127.185  380.605   14.597  399.535   13.907 -18.93027 20.16184 
1 1 1    1   -2   15 o  410.017   14.791  1933.58  138.801   0.0000   0.0000  1933.58  138.801  ?   ?   410.017   14.791 0.000000 14.79128 
1 1 1    1   -2   16 o  512.920   12.477  3019.22  146.706  2916.14  207.376  3122.50  207.573  503.439   17.997  521.032   17.403 -17.59354 25.03522 
1 1 1    1   -2   17 o  351.678   13.207  1421.31  106.284   0.0000   0.0000  1421.31  106.284  ?   ?   351.678   13.207 0.000000 13.20672 
1 1 1    1   -2   18 o  423.692   10.705  2060.56  103.889  2079.93  146.830  2041.15  147.014  425.384   15.081  421.382   15.244 4.002686 21.44312 
1 1 1    1   -2   19 o  1027.52   23.511 12151.35  553.813 11921.62  783.098 12381.21  783.321  1015.04   33.700  1034.62   33.069 -19.58008 47.21496 
1 1 1    1   -2   20 o  946.284   21.745 10304.10  471.706 10442.76  666.997 10165.37  667.189  950.318   30.657  937.482   31.088 12.83569 43.66089 
1 1 1    1   -2   21 o   91.728   5.7703   96.856   12.072  102.257   16.874   91.194   17.279   94.094   7.8955   88.750   8.6005 5.343628 11.67503 
1 1 1    1   -2   22 o  748.596   24.848  6476.92  425.838  6476.92  425.838   0.0000   0.0000  748.596   24.848  ?   ?  0.000000 24.84848 
1 1 1    1   -2   23 o  656.050   22.050  4974.85  331.158  4974.85  331.158   0.0000   0.0000  656.050   22.050  ?   ?  0.000000 22.05041 
1 1 1    1   -2   24 o  524.667   12.766  3165.49  153.547  3227.41  217.042  3103.46  217.255  528.644   17.935  518.299   18.314 10.34528 25.63326 
1 1 1    1   -2   25 o  574.159   13.803  3796.94  181.682  3723.22  256.776  3870.85  257.098  566.781   19.793  578.037   19.429 -11.25580 27.73549 
1 1 1    1   -2   26 o  405.068   10.401  1888.37   96.502  1957.16  136.399  1819.44  136.549  411.608   14.478  396.720   15.042 14.88797 20.87719 
1 1 1    1   -2   27 o  402.006   14.717  1870.06  135.397   0.0000   0.0000  1870.06  135.397  ?   ?   402.006   14.717 0.000000 14.71668 
1 1 1    1   -2   28 o  295.142   11.880  1006.37   80.217   0.0000   0.0000  1006.37   80.217  ?   ?   295.142   11.880 0.000000 11.88018 
1 1 1    1   -2   29 o  702.768   16.672  5742.07  268.589  5740.16  379.611  5743.99  380.075  697.205   23.786  697.419   23.807 -0.2137451 33.65344 
1 1 1    1   -2   30 o  338.128   9.1462  1318.10   70.831  1319.40  100.018  1316.79  100.322  337.317   12.958  336.967   13.012 0.3504639 18.36350 
1 1 1    1   -2   31 o   99.312   5.9498  113.736   13.484  120.990   18.937  106.277   19.203  102.181   8.1520   95.624   8.8608 6.557060 12.04034 
1 1 1    1   -2   32 o  490.888   12.193  2795.06  137.215  2822.00  193.845  2768.01  194.258  490.056   17.282  485.194   17.493 4.862823 24.59033 
1 1 1    1   -2   33 o  232.871   7.3648  625.210   39.267  636.501   55.352  613.772   55.714  234.313   10.330  230.016   10.594 4.297272 14.79707 
1 1 1    1   -2   34 o  300.767   8.5189  1045.16   58.678  1094.64   82.900  995.482   83.066  306.697   11.813  292.220   12.428 14.47708 17.14656 
1 1 1    1   -2   35 o  387.515   14.517  1764.61  128.736  1764.61  128.736   0.0000   0.0000  387.515   14.517  ?   ?  0.000000 14.51708 
1 1 1    1   -2   36 o  167.476   9.2665  326.011   35.438  326.011   35.438   0.0000   0.0000  167.476   9.2665  ?   ?  0.000000 9.266501 
1 1 1    1   -2   37 o   70.593   6.2529   57.912   10.014   51.817   13.890   64.511   14.452   66.141   9.4271   74.098   8.6720 -7.957207 12.80915 
1 1 1    1   -2   38 o   24.564   9.2196   5.2690   7.0283   0.0000   0.0000   5.2690   7.0283  ?   ?    24.564   9.2196 0.000000 9.219583 
1 1 1    1   -2   39 o  163.288   9.2913  313.170   34.637   0.0000   0.0000  313.170   34.637  ?   ?   163.288   9.2913 0.000000 9.291344 
1 1 1    1   -2   40 o  136.721   9.0055  220.640   28.068   0.0000   0.0000  220.640   28.068  ?   ?   136.721   9.0055 0.000000 9.005480 
1 1 1    1   -2   41 o  120.251   6.2805  168.735   17.253  169.087   23.696  168.338   25.170  119.408   8.7165  118.864   9.3114 0.5440979 12.75465 
1 1 1    1   -2   42 o   64.000   6.9264   48.527   10.000   27.604   13.317   75.582   15.144   46.596   12.292   79.480   8.4402 -32.88432 14.91069 
1 1 1    1   -2   43 o   14.205   6.6900  -5.9028   5.6258   3.7387   7.5762 -17.7536   8.3995   23.415   9.3509   14.356   7.0831 9.059725 11.73073 
1 1 1    1   -2   44 o   33.744   9.6963   14.254   7.8975   22.862   11.335   6.1330   11.010   42.096   11.446   28.191   11.268 13.90490 16.06171 
1 1 1    1   -2   45 o   48.326   8.3878   28.894   8.9555   36.773   12.241   19.819   13.136   53.763   10.307   39.172   12.754 14.59047 16.39856 
1 1 1    1   -2   46 o   28.595   11.205   7.5390   10.691   7.5390   10.691   0.0000   0.0000   28.595   11.205  ?   ?  0.000000 11.20541 
1 1 1    1   -2   47 o   40.801   11.710   22.464   11.525   22.464   11.525   0.0000   0.0000   40.801   11.710  ?   ?  0.000000 11.71015 
1 1 1    1   -2   48 f   37.513   9.6544   18.475   8.3508   23.704   12.433   14.177   11.272   41.359   12.247   33.363   11.801 7.996166 17.00755 
1 1 1    1   -1    3 o  622.154   14.680  4443.77  209.380  4572.99  296.067  4314.48  296.150  630.331   20.516  612.158   21.135 18.17273 29.45518 
1 1 1    1   -1    4 o  354.179   9.2527  1439.73   75.061  1472.33  106.206  1407.21  106.100  357.945   12.964  349.909   13.251 8.036530 18.53811 
1 1 1    1   -1    5 o  808.027   18.679  7502.91  346.008  7409.79  489.392  7595.98  489.267  801.500   26.672  811.582   26.332 -10.08209 37.48069 
1 1 1    1   -1    6 o  553.321   13.266  3513.84  168.278  3368.06  238.021  3659.53  237.942  541.000   19.222  564.039   18.427 -23.03955 26.62788 
1 1 1    1   -1    7 o  797.400   18.466  7306.40  337.565  7136.58  477.484  7476.09  477.294  786.601   26.517  805.231   25.890 -18.62982 37.06007 
1 1 1    1   -1    8 o  760.087   17.666  6637.93  307.824  6704.74  435.418  6571.17  435.239  762.600   24.940  754.914   25.185 7.685608 35.44399 
1 1 1    1   -1    9 o  668.542   15.714  5133.87  240.837  5253.31  340.706  5014.58  340.486  675.230   22.040  659.612   22.550 15.61835 31.53208 
1 1 1    1   -1   10 o  851.323   27.994  8381.96  545.588  8381.96  545.588   0.0000   0.0000  851.323   27.994  ?   ?  0.000000 27.99379 
1 1 1    1   -1   11 o  505.840   12.335  2938.46  143.035  2786.58  202.341  3090.15  202.223  491.746   17.979  518.008   17.052 -26.26236 24.77991 
1 1 1    1   -1   12 o  508.533   12.392  2970.80  144.460  2985.72  204.327  2955.88  204.268  508.944   17.539  506.378   17.623 2.566162 24.86371 
1 1 1    1   -1   13 o  872.029   28.743  8829.55  573.807  8829.55  573.807   0.0000   0.0000  872.029   28.743  ?   ?  0.000000 28.74281 
1 1 1    1   -1   14 o  920.651   21.208  9769.89  447.604  9416.21  632.963 10123.68  633.053  900.580   30.704  934.253   29.595 -33.67389 42.64523 
1 1 1    1   -1   15 o  406.586   14.691  1901.31  136.710   0.0000   0.0000  1901.31  136.710  ?   ?   406.586   14.691 0.000000 14.69145 
1 1 1    1   -1   16 o  536.028   18.393  3305.91  225.684   0.0000   0.0000  3305.91  225.684  ?   ?   536.028   18.393 0.000000 18.39323 
1 1 1    1   -1   17 o  382.305   9.8947  1677.52   86.645  1678.23  122.461  1676.81  122.608  382.131   14.003  381.967   14.026 0.1637573 19.81956 
1 1 1    1   -1   18 o  246.895   7.4619  699.608   42.186  675.080   59.572  724.280   59.747  242.352   10.749  251.066   10.403 -8.713455 14.95914 
1 1 1    1   -1   19 o  951.980   21.852 10424.26  476.881 10109.66  674.326 10739.01  674.497  935.228   31.497  964.164   30.555 -28.93634 43.88247 
1 1 1    1   -1   20 o  620.941   14.737  4427.37  209.782  4554.48  296.612  4300.16  296.742  628.923   20.601  611.007   21.217 17.91620 29.57302 
1 1 1    1   -1   21 o  952.994   21.903 10458.09  478.503 10405.29  676.656 10510.91  676.755  947.852   31.183  952.704   31.028 -4.852234 43.99010 
1 1 1    1   -1   22 o  525.779   18.126  3184.56  218.146  3184.56  218.146   0.0000   0.0000  525.779   18.126  ?   ?  0.000000 18.12574 
1 1 1    1   -1   23 o  1304.01   42.901 20047.43  1280.71 20047.43  1280.71   0.0000   0.0000  1304.01   42.901  ?   ?  0.000000 42.90051 
1 1 1    1   -1   24 o  272.573   11.235  855.170   70.050  855.170   70.050   0.0000   0.0000  272.573   11.235  ?   ?  0.000000 11.23467 
1 1 1    1   -1   25 o  511.032   12.495  3005.25  146.380  3023.61  206.906  2986.85  207.119  511.284   17.679  508.129   17.808 3.154236 25.09358 
1 1 1    1   -1   26 o  311.137   8.6147  1113.05   61.387  1039.11   86.612  1187.69   87.018  300.079   12.619  320.974   11.846 -20.89456 17.30796 
1 1 1    1   -1   27 o  348.479   9.3172  1397.50   74.365  1384.98  105.065  1410.08  105.271  346.208   13.263  349.355   13.168 -3.147430 18.68940 
1 1 1    1   -1   28 o  385.654   14.275  1722.55  125.989   0.0000   0.0000  1722.55  125.989  ?   ?   385.654   14.275 0.000000 14.27529 
1 1 1    1   -1   29 o  139.206   8.7498  223.858   27.781   0.0000   0.0000  223.858   27.781  ?   ?   139.206   8.7498 0.000000 8.749815 
1 1 1    1   -1   30 o  129.684   6.0720  193.620   18.002  226.069   25.578  161.773   25.340  139.941   8.0064  118.113   9.4369 21.82847 12.37572 
1 1 1    1   -1   31 o  129.269   6.0939  192.462   18.008  192.771   25.445  192.152   25.490  129.061   8.6501  128.848   8.6801 0.2128296 12.25436 
1 1 1    1   -1   32 o  338.557   9.1787  1323.58   71.172  1347.92  100.486  1299.08  100.821  340.439   12.899  334.096   13.190 6.342834 18.44857 
1 1 1    1   -1   33 o  139.147   6.1811  223.114   19.668  214.704   27.901  231.421   27.728  136.086   8.9939  141.373   8.5963 -5.287384 12.44130 
1 1 1    1   -1   34 o  138.609   6.1945  221.486   19.634  217.847   27.603  225.213   27.932  137.058   8.8323  139.373   8.7870 -2.315506 12.45880 
1 1 1    1   -1   35 o  224.599   7.2660  582.240   37.362  541.851   52.647  623.221   53.031  215.791   10.676  231.667   10.009 -15.87650 14.63383 
1 1 1    1   -1   36 o  320.635   12.688  1204.39   93.080  1204.39   93.080   0.0000   0.0000  320.635   12.688  ?   ?  0.000000 12.68831 
1 1 1    1   -1   37 o  106.024   8.6473  131.188   20.835  131.188   20.835   0.0000   0.0000  106.024   8.6473  ?   ?  0.000000 8.647254 
1 1 1    1   -1   38 o  128.061   6.1403  189.783   17.974  178.172   25.252  201.706   25.589  123.397   8.9883  131.460   8.5371 -8.062241 12.39643 
1 1 1    1   -1   39 o   32.270   8.3168   12.597   6.1912   4.3811   8.8642   20.423   8.6511   25.637   10.155   40.969   9.4097 -15.33236 13.84409 
1 1 1    1   -1   40 o   50.150   9.8760   30.664   10.950   0.0000   0.0000   30.664   10.950  ?   ?    50.150   9.8760 0.000000 9.875969 
1 1 1    1   -1   41 f  190.037   10.085  431.368   43.776   0.0000   0.0000  431.368   43.776  ?   ?   190.037   10.085 0.000000 10.08456 
1 1 1    1   -1   42 o   16.399   6.9509   0.2741   4.5280   3.2390   5.5534  -5.6062   7.8208   20.731   8.0899   17.882   8.2396 2.849295 11.54717 
1 1 1    1   -1   43 o   41.280   8.7332   21.065   8.0061   18.792   11.946   22.918   10.787   38.762   12.114   42.505   10.990 -3.743317 16.35623 
1 1 1    1   -1   44 o   30.939   10.801   11.001   9.4205   0.0000   0.0000   11.001   9.4205  ?   ?    30.939   10.801 0.000000 10.80101 
1 1 1    1   -1   45 o   48.432   8.4300   29.020   9.0198   14.409   13.060   42.344   12.472   35.031   12.667   58.114   9.7034 -23.08269 15.95644 
1 1 1    1   -1   46 o   74.232   6.8001   66.130   11.444   56.945   16.203   75.272   16.165   66.511   11.012   77.828   9.2403 -11.31753 14.37486 
1 1 1    1   -1   47 o   38.231   12.246   19.571   12.140   19.571   12.140   0.0000   0.0000   38.231   12.246  ?   ?  0.000000 12.24563 
1 1 1    1   -1   48 o   23.032   10.030   0.4063   9.9236   0.4063   9.9236   0.0000   0.0000   23.032   10.030  ?   ?  0.000000 10.03015 
1 1 1    1    0    3 o  615.688   20.686  4363.52  291.559   0.0000   0.0000  4363.52  291.559  ?   ?   615.688   20.686 0.000000 20.68635 
1 1 1    1    0    4 o  166.230   6.0713  317.238   23.097  346.293   32.645  288.114   32.684  173.577   8.2275  158.238   9.0478 15.33951 12.22918 
1 1 1    1    0    5 o  417.356   10.489  1999.42  100.275  2024.38  141.878  1974.52  141.743  419.660   14.770  414.439   14.943 5.220856 21.01132 
1 1 1    1    0    6 o  1736.24   39.416 34945.61  1568.85 32761.84  2218.76 37129.11  2218.63  1669.25   58.070  1779.84   54.440 -110.5887 79.59780 
1 1 1    1    0    7 o  333.394   8.9093  1275.69   68.031  1266.42   96.310  1284.93   96.112  331.959   12.679  334.388   12.560 -2.429596 17.84714 
1 1 1    1    0    8 o  1205.46   27.445 16752.12  758.438 16570.63  1072.75 16933.49  1072.44  1194.74   39.220  1207.94   38.779 -13.19397 55.15458 
1 1 1    1    0    9 o  489.575   11.982  2750.69  134.474  2793.17  190.318  2708.34  190.033  492.758   16.873  485.183   17.112 7.575012 24.03162 
1 1 1    1    0   10 o  1191.57   27.197 16396.48  742.929 15859.92  1050.78 16932.79  1050.54  1166.55   39.349  1206.05   38.045 -39.49683 54.73305 
1 1 1    1    0   11 o  1077.95   35.275 13539.97  870.513 13539.97  870.513   0.0000   0.0000  1077.95   35.275  ?   ?  0.000000 35.27467 
1 1 1    1    0   12 o  237.017   10.309  646.118   55.880  646.118   55.880   0.0000   0.0000  237.017   10.309  ?   ?  0.000000 10.30896 
1 1 1    1    0   13 o  435.489   10.929  2178.91  109.025  2238.38  154.195  2119.45  154.174  440.908   15.278  428.966   15.705 11.94217 21.91033 
1 1 1    1    0   14 o  775.873   18.046  6927.71  320.977  6736.84  453.899  7118.62  453.962  763.044   25.986  784.589   25.272 -21.54449 36.24887 
1 1 1    1    0   15 o   86.452   7.8336   86.420   15.357   0.0000   0.0000   86.420   15.357  ?   ?    86.452   7.8336 0.000000 7.833610 
1 1 1    1    0   16 o  316.388   12.271  1150.43   88.834   0.0000   0.0000  1150.43   88.834  ?   ?   316.388   12.271 0.000000 12.27111 
1 1 1    1    0   17 o  684.893   22.830  5401.48  357.943   0.0000   0.0000  5401.48  357.943  ?   ?   684.893   22.830 0.000000 22.82969 
1 1 1    1    0   18 o  775.066   18.007  6900.78  319.951  6921.82  452.442  6879.75  452.516  774.980   25.501  772.606   25.584 2.374939 36.12327 
1 1 1    1    0   19 o  781.425   18.147  7016.03  325.085  6802.50  459.682  7229.67  459.796  768.008   26.147  791.924   25.360 -23.91522 36.42512 
1 1 1    1    0   20 o  1201.36   27.379 16645.18  754.033 16234.22  1066.34 17056.17  1066.39  1181.92   39.411  1211.91   38.432 -29.98694 55.04760 
1 1 1    1    0   21 o  638.818   15.116  4687.94  221.374  4794.80  313.050  4581.06  313.090  645.027   21.200  630.389   21.698 14.63812 30.33485 
1 1 1    1    0   22 o  1178.08   26.933 16043.89  727.387 16336.16  1028.63 15751.57  1028.73  1183.25   37.970  1161.47   38.690 21.77698 54.20958 
1 1 1    1    0   23 o  164.850   6.3389  312.143   23.911  303.168   33.815  321.118   33.815  162.275   9.1266  167.044   8.8622 -4.769699 12.72139 
1 1 1    1    0   24 o  364.187   13.587  1527.97  113.239  1527.97  113.239   0.0000   0.0000  364.187   13.587  ?   ?  0.000000 13.58728 
1 1 1    1    0   25 o  841.548   28.033  8288.91  540.058  8288.91  540.058   0.0000   0.0000  841.548   28.033  ?   ?  0.000000 28.03298 
1 1 1    1    0   26 o  420.993   10.696  2040.15  103.148  1968.31  145.706  2112.33  146.042  412.561   15.433  427.530   14.924 -14.96832 21.46863 
1 1 1    1    0   27 o  332.435   9.0110  1271.54   68.609  1279.14   96.880  1263.91   97.176  332.802   12.722  330.789   12.839 2.013123 18.07445 
1 1 1    1    0   28 o  397.202   10.254  1818.06   93.293  1824.82  131.807  1811.27  132.067  396.887   14.511  395.384   14.596 1.502899 20.58165 
1 1 1    1    0   29 o  163.562   9.0307  308.846   33.730   0.0000   0.0000  308.846   33.730  ?   ?   163.562   9.0307 0.000000 9.030708 
1 1 1    1    0   30 o  105.357   8.4524  128.592   20.244   0.0000   0.0000  128.592   20.244  ?   ?   105.357   8.4524 0.000000 8.452420 
1 1 1    1    0   31 o   76.337   6.0610   67.385   10.520   67.741   14.993   67.039   14.764   76.180   8.7434   75.794   8.6518 0.3861389 12.30037 
1 1 1    1    0   32 o  183.595   6.6544  388.220   27.961  358.771   39.484  417.844   39.602  175.978   9.8264  190.089   9.1143 -14.11145 13.40254 
1 1 1    1    0   33 o   81.305   6.0577   76.434   11.210   70.310   15.887   82.505   15.819   77.516   9.1142   84.185   8.3047 -6.668434 12.33037 
1 1 1    1    0   34 o  376.464   9.9225  1641.28   85.559  1561.48  120.822  1721.55  121.177  365.095   14.464  383.747   13.797 -18.65189 19.98937 
1 1 1    1    0   35 o  192.423   9.6579  429.895   42.466  429.895   42.466   0.0000   0.0000  192.423   9.6579  ?   ?  0.000000 9.657868 
1 1 1    1    0   36 o   61.053   6.2824   43.387   8.6675   51.951   12.126   34.439   12.394   66.565   8.1136   53.550   10.472 13.01508 13.24711 
1 1 1    1    0   38 o  186.440   9.6247  406.669   40.997  406.669   40.997   0.0000   0.0000  186.440   9.6247  ?   ?  0.000000 9.624675 
1 1 1    1    0   39 o  210.869   7.1481  516.806   34.504  530.916   48.763  502.657   48.831  212.314   10.047  206.404   10.353 5.910278 14.42668 
1 1 1    1    0   40 o  200.887   7.0685  470.403   32.501  412.456   45.511  530.716   46.431  186.083   10.714  211.935   9.5815 -25.85202 14.37337 
1 1 1    1    0   41 o   17.504   8.1612  -7.1655   8.0223   0.0000   0.0000  -7.1655   8.0223  ?   ?    17.504   8.1612 0.000000 8.161217 
1 1 1    1    0   42 o   46.969   11.461   27.823   12.230   0.0000   0.0000   27.823   12.230  ?   ?    46.969   11.461 0.000000 11.46121 
1 1 1    1    0   43 o   84.994   6.6319   85.325   12.820   78.896   18.157   91.716   18.103   80.174   10.102   86.980   9.2191 -6.805260 13.67671 
1 1 1    1    0   44 o  104.238   6.4183  128.411   15.263  128.416   21.518  128.406   21.652  102.611   9.2468  102.565   9.3100 0.4554749E-01 13.12168 
1 1 1    1    0   45 o  125.107   6.5775  185.716   18.798  197.524   26.821  174.317   26.353  126.939   9.2811  118.808   9.7619 8.130524 13.46973 
1 1 1    1    0   46 o   69.032   6.9500   57.356   10.849   71.513   15.368   43.290   15.318   76.004   8.9942   57.213   12.060 18.79052 15.04429 
1 1 1    1    0   47 o   36.171   9.3218   16.891   7.7781   24.119   11.383   10.560   10.653   42.385   11.448   30.553   11.374 11.83134 16.13777 
1 1 1    1    0   48 o   17.800   7.7107  -0.0996   5.8007  -4.8495   7.9494   5.3100   8.4835   18.011   8.3019   24.923   9.9141 -6.911427 12.93099 
1 1 1    1    1    3 o  1139.52   37.060 15049.21  966.820   0.0000   0.0000 15049.21  966.820  ?   ?   1139.52   37.060 0.000000 37.05964 
1 1 1    1    1    4 o  769.703   25.371  6830.04  447.061   0.0000   0.0000  6830.04  447.061  ?   ?   769.703   25.371 0.000000 25.37103 
1 1 1    1    1    5 o  294.041   11.525  993.509   77.539   0.0000   0.0000  993.509   77.539  ?   ?   294.041   11.525 0.000000 11.52531 
1 1 1    1    1    6 o  388.757   9.9368  1734.69   88.485  1717.68  125.259  1751.64  125.014  386.571   14.158  390.391   13.991 -3.820038 19.90531 
1 1 1    1    1    7 o  1366.26   31.028 21546.21  971.822 21297.80  1374.54 21794.50  1374.19  1352.74   44.384  1368.69   43.853 -15.94543 62.39463 
1 1 1    1    1    8 o  524.607   12.679  3158.47  152.481  3278.03  215.835  3039.33  215.446  533.843   17.661  513.948   18.315 19.89502 25.44307 
1 1 1    1    1    9 o  609.985   14.482  4272.68  202.511  4146.69  286.605  4398.29  286.182  599.977   20.869  618.025   20.227 -18.04724 29.06286 
1 1 1    1    1   10 o  471.990   11.631  2557.07  125.844  2527.26  178.141  2586.76  177.800  468.599   16.609  474.115   16.383 -5.516357 23.32986 
1 1 1    1    1   11 o  580.437   19.722  3885.43  262.043  3885.43  262.043   0.0000   0.0000  580.437   19.722  ?   ?  0.000000 19.72194 
1 1 1    1    1   12 o  524.360   18.071  3170.31  216.902  3170.31  216.902   0.0000   0.0000  524.360   18.071  ?   ?  0.000000 18.07107 
1 1 1    1    1   13 o  1108.22   36.336 14355.62  921.872 14355.62  921.872   0.0000   0.0000  1108.22   36.336  ?   ?  0.000000 36.33557 
1 1 1    1    1   14 o  375.254   13.821  1619.94  118.690   0.0000   0.0000  1619.94  118.690  ?   ?   375.254   13.821 0.000000 13.82076 
1 1 1    1    1   15 o  211.611   6.8850  514.040   33.355  511.932   47.170  516.148   47.173  211.016   9.7776  211.887   9.7377 -0.8716431 13.79938 
1 1 1    1    1   16 o  509.169   12.401  2975.03  144.752  2960.14  204.713  2989.92  204.707  507.293   17.630  509.851   17.540 -2.557922 24.86909 
1 1 1    1    1   17 o  438.001   10.984  2202.11  110.203  2112.90  155.847  2291.34  155.854  428.692   15.886  446.502   15.249 -17.81021 22.01995 
1 1 1    1    1   18 o  832.190   27.338  7986.72  520.828   0.0000   0.0000  7986.72  520.828  ?   ?   832.190   27.338 0.000000 27.33773 
1 1 1    1    1   19 o  839.261   19.398  8095.94  373.208  8115.02  527.825  8076.87  527.766  838.637   27.492  836.649   27.554 1.988342 38.92363 
1 1 1    1    1   20 o  1189.42   27.115 16314.84  739.339 16162.34  1045.59 16467.33  1045.57  1179.53   38.721  1190.77   38.353 -11.23804 54.49980 
1 1 1    1    1   21 o  614.199   20.736  4347.15  291.552   0.0000   0.0000  4347.15  291.552  ?   ?   614.199   20.736 0.000000 20.73625 
1 1 1    1    1   22 o  460.385   11.436  2433.29  120.698  2598.94  170.699  2267.66  170.688  475.213   15.691  443.722   16.810 31.49115 22.99531 
1 1 1    1    1   23 o  393.795   10.142  1781.51   91.477  1836.81  129.340  1726.15  129.395  399.445   14.147  387.154   14.605 12.29099 20.33358 
1 1 1    1    1   24 o  813.277   18.924  7636.73  352.825  7441.16  498.888  7832.43  499.051  799.240   27.269  820.336   26.572 -21.09619 38.07437 
1 1 1    1    1   25 o  136.534   8.5465  214.912   26.616  214.912   26.616   0.0000   0.0000  136.534   8.5465  ?   ?  0.000000 8.546516 
1 1 1    1    1   26 o  527.536   18.298  3227.74  220.953  3227.74  220.953   0.0000   0.0000  527.536   18.298  ?   ?  0.000000 18.29815 
1 1 1    1    1   27 o  254.795   7.6502  746.471   44.634  774.003   63.016  718.753   63.230  259.083   10.633  249.584   11.079 9.499100 15.35545 
1 1 1    1    1   28 o  369.777   9.7199  1574.98   82.323  1571.15  116.303  1578.83  116.543  368.416   13.795  369.318   13.790 -0.9023438 19.50523 
1 1 1    1    1   29 o  269.814   7.9126  837.841   48.889  850.562   69.082  825.078   69.197  271.322   11.130  267.182   11.323 4.139709 15.87758 
1 1 1    1    1   30 o  305.815   8.5535  1077.59   59.906  1023.40   84.631  1132.01   84.810  297.152   12.451  312.706   11.852 -15.55472 17.19041 
1 1 1    1    1   31 o   50.918   9.4940   30.858   10.675   0.0000   0.0000   30.858   10.675  ?   ?    50.918   9.4940 0.000000 9.494025 
1 1 1    1    1   32 o  316.728   8.7744  1157.75   63.648  1172.72   89.981  1142.76   90.042  317.703   12.378  313.553   12.552 4.150269 17.62882 
1 1 1    1    1   33 o  207.194   6.9797  494.721   33.105  472.814   46.729  516.795   46.906  201.947   10.126  211.246   9.7119 -9.299515 14.03056 
1 1 1    1    1   34 o  400.178   14.854  1877.67  136.030  1877.67  136.030   0.0000   0.0000  400.178   14.854  ?   ?  0.000000 14.85374 
1 1 1    1    1   35 o  149.711   6.2908  258.504   21.542  239.378   30.430  277.718   30.501  143.523   9.2987  154.773   8.6305 -11.25053 12.68669 
1 1 1    1    1   36 o  103.640   8.4444  125.041   19.889   0.0000   0.0000  125.041   19.889  ?   ?   103.640   8.4444 0.000000 8.444423 
1 1 1    1    1   37 o   23.459   8.1271   5.7453   5.3284   3.9204   7.8305   7.3190   7.2714   24.275   9.5663   26.826   9.4795 -2.551718 13.46757 
1 1 1    1    1   38 o   53.974   9.7215   34.999   11.586   34.999   11.586   0.0000   0.0000   53.974   9.7215  ?   ?  0.000000 9.721481 
1 1 1    1    1   39 o  134.664   8.9270  212.953   27.403  212.953   27.403   0.0000   0.0000  134.664   8.9270  ?   ?  0.000000 8.927012 
1 1 1    1    1   40 o   37.291   8.5763   16.938   7.1786   11.993   9.3421   24.068   11.218   32.432   10.766   44.132   11.100 -11.70007 15.46337 
1 1 1    1    1   41 o   64.800   7.0618   49.609   10.321   50.734   14.714   48.520   14.480   64.510   10.296   63.026   10.383 1.484016 14.62247 
1 1 1    1    1   42 o   67.671   6.9852   54.212   10.681   56.149   15.245   52.345   14.968   67.752   10.126   65.287   10.345 2.465225 14.47609 
1 1 1    1    1   43 o   26.774   10.321   6.2672   8.9558   0.0000   0.0000   6.2672   8.9558  ?   ?    26.774   10.321 0.000000 10.32122 
1 1 1    1    1   44 o   72.316   6.8658   62.325   11.246   76.025   16.365   50.067   15.480   78.786   9.2360   62.808   11.160 15.97747 14.48602 
1 1 1    1    1   45 o   72.562   9.8396   65.604   15.946   0.0000   0.0000   65.604   15.946  ?   ?    72.562   9.8396 0.000000 9.839581 
1 1 1    1    1   46 f   79.000   6.7559   74.773   12.118   72.156   16.988   77.484   17.291   75.693   10.037   78.625   9.8056 -2.932190 14.03185 
1 1 1    1    1   47 o   75.349   6.7803   68.533   11.587   69.603   16.243   67.425   16.533   73.986   9.8189   72.511   10.230 1.474808 14.17966 
1 1 1    1    1   48 o   24.003   8.8162   6.1641   6.3623   16.878   8.7861  -5.6474   9.2254   35.812   10.207   19.283   8.9079 16.52858 13.54755 
1 1 1    1    2    2 o  702.810   23.687  5691.39  381.087   0.0000   0.0000  5691.39  381.087  ?   ?   702.810   23.687 0.000000 23.68690 
1 1 1    1    2    3 o  612.445   14.757  4306.23  207.195  4013.39  292.479  4601.24  293.559  590.319   21.649  632.306   20.278 -41.98682 29.66311 
1 1 1    1    2    4 o  1165.05   26.535 15638.50  708.700 15406.42  1001.26 15871.50  1003.25  1152.69   37.943  1170.15   37.448 -17.45996 53.31047 
1 1 1    1    2    5 o  624.340   20.951  4487.31  299.445   0.0000   0.0000  4487.31  299.445  ?   ?   624.340   20.951 0.000000 20.95135 
1 1 1    1    2    6 o  1352.07   43.811 21268.77  1356.14   0.0000   0.0000 21268.77  1356.14  ?   ?   1352.07   43.811 0.000000 43.81060 
1 1 1    1    2    7 o  1387.38   31.496 22222.00  1001.74 22157.93  1416.96 22286.01  1416.38  1379.61   44.862  1383.66   44.712 -4.056885 63.33857 
1 1 1    1    2    8 o  242.141   7.3055  672.950   40.506  663.666   57.517  682.084   57.053  240.293   10.467  243.625   10.238 -3.331848 14.64141 
1 1 1    1    2    9 o  1541.00   35.039 27520.78  1237.81 27652.24  1750.81 27389.42  1750.24  1535.36   49.809  1527.88   50.037 7.481445 70.60192 
1 1 1    1    2   10 o  246.705   10.524  699.729   59.381  699.729   59.381   0.0000   0.0000  246.705   10.524  ?   ?  0.000000 10.52369 
1 1 1    1    2   11 o  561.120   13.472  3617.85  173.296  3516.70  245.237  3718.73  244.918  552.156   19.404  567.915   18.838 -15.75916 27.04458 
1 1 1    1    2   12 o  1122.37   25.724 14581.14  661.875 14444.06  936.160 14718.14  935.905  1110.86   36.812  1121.59   36.448 -10.72900 51.80363 
1 1 1    1    2   14 o  236.615   10.314  643.727   55.812  643.727   55.812   0.0000   0.0000  236.615   10.314  ?   ?  0.000000 10.31404 
1 1 1    1    2   15 f  604.331   14.377  4193.83  199.183  4023.49  281.789  4363.92  281.585  590.977   20.832  615.623   19.979 -24.64545 28.86408 
1 1 1    1    2   16 o  1535.82   34.862 27272.48  1227.42 26767.53  1735.95 27777.31  1735.73  1513.79   50.092  1542.65   49.144 -28.85767 70.17381 
1 1 1    1    2   17 o  141.103   5.9555  228.672   19.221  220.034   27.239  237.239   27.126  138.248   8.6380  143.596   8.2755 -5.347595 11.96241 
1 1 1    1    2   18 o  582.989   13.931  3900.89  186.190  3765.63  263.386  4036.00  263.239  572.032   20.116  592.315   19.413 -20.28278 27.95564 
1 1 1    1    2   19 o  867.737   28.455  8691.99  565.281   0.0000   0.0000  8691.99  565.281  ?   ?   867.737   28.455 0.000000 28.45539 
1 1 1    1    2   20 o  867.079   28.460  8685.63  564.935   0.0000   0.0000  8685.63  564.935  ?   ?   867.079   28.460 0.000000 28.45965 
1 1 1    1    2   21 o  1422.35   32.397 23433.83  1056.36 23828.76  1493.96 23038.93  1493.88  1426.21   45.753  1401.82   46.551 24.39014 65.27081 
1 1 1    1    2   22 o  542.577   13.110  3381.54  163.065  3537.32  230.633  3225.82  230.584  554.098   18.181  528.977   19.046 25.12085 26.33071 
1 1 1    1    2   23 o  278.581   8.0186  891.205   51.156  902.660   72.356  879.756   72.335  280.113   11.291  276.517   11.436 3.595551 16.07058 
1 1 1    1    2   24 o  621.003   14.779  4440.67  210.392  4469.99  297.516  4411.33  297.562  621.284   20.919  617.146   21.063 4.138489 29.68616 
1 1 1    1    2   25 o  741.285   17.387  6349.13  295.469  6056.83  417.791  6641.61  417.921  720.381   25.338  754.997   24.177 -34.61505 35.02240 
1 1 1    1    2   26 o  721.102   16.981  6016.26  280.707  5994.66  396.927  6037.87  397.033  715.983   24.218  718.609   24.135 -2.626648 34.19077 
1 1 1    1    2   27 o  125.473   8.4279  181.763   24.102  181.763   24.102   0.0000   0.0000  125.473   8.4279  ?   ?  0.000000 8.427948 
1 1 1    1    2   28 o  255.202   10.865  751.830   63.421  751.830   63.421   0.0000   0.0000  255.202   10.865  ?   ?  0.000000 10.86535 
1 1 1    1    2   29 o   20.529   7.4254   3.9944   4.4884  -4.4192   6.2142   13.171   6.4900   16.208   7.4226   33.207   8.4927 -16.99877 11.27921 
1 1 1    1    2   30 o  137.096   6.0787  216.348   19.057  206.270   26.892  226.516   27.010  133.539   8.8340  140.018   8.4543 -6.478302 12.22762 
1 1 1    1    2   31 o  409.600   10.539  1939.48   98.878  1855.78  139.804  2023.26  139.867  398.779   15.321  416.718   14.664 -17.93875 21.20788 
1 1 1    1    2   32 o  245.606   10.747  699.088   60.363   0.0000   0.0000  699.088   60.363  ?   ?   245.606   10.747 0.000000 10.74686 
1 1 1    1    2   34 o  181.404   6.6566  379.338   27.635  402.424   39.101  356.297   39.063  186.382   9.1797  175.224   9.7632 11.15791 13.40100 
1 1 1    1    2   35 o   61.453   8.9822   44.579   12.280   0.0000   0.0000   44.579   12.280  ?   ?    61.453   8.9822 0.000000 8.982185 
1 1 1    1    2   36 o  322.071   8.9487  1202.18   66.007  1171.29   93.359  1233.06   93.337  316.030   12.913  324.459   12.572 -8.428864 18.02279 
1 1 1    1    2   37 o  238.135   7.5255  656.509   41.031  650.730   58.052  662.278   58.000  235.867   10.765  238.001   10.658 -2.134796 15.14797 
1 1 1    1    2   38 o  292.999   8.4864  999.138   56.942  1040.21   80.553  958.116   80.502  296.840   11.861  284.504   12.373 12.33597 17.13980 
1 1 1    1    2   39 o  125.561   6.2926  183.012   18.055  159.047   25.117  208.633   25.971  116.071   9.5232  133.397   8.5375 -17.32570 12.78983 
1 1 1    1    2   40 o   97.042   9.2428  111.806   20.314  111.806   20.314   0.0000   0.0000   97.042   9.2428  ?   ?  0.000000 9.242754 
1 1 1    1    2   41 o  185.501   6.9774  402.495   29.618  413.522   41.996  391.582   41.779  186.175   9.8751  180.986   10.110 5.188995 14.13240 
1 1 1    1    2   42 o   65.638   6.9146   51.010   10.248   47.866   14.962   53.789   14.066   62.142   10.900   66.528   9.4921 -4.385456 14.45361 
1 1 1    1    2   43 o   26.879   9.0714   8.2281   6.6292   5.9002   10.033   10.032   8.8316   27.404   10.820   29.927   10.457 -2.523193 15.04715 
1 1 1    1    2   44 o   59.484   10.392   44.461   13.655   0.0000   0.0000   44.461   13.655  ?   ?    59.484   10.392 0.000000 10.39199 
1 1 1    1    2   45 o   21.097   8.9981   0.7011   7.6705   0.0000   0.0000   0.7011   7.6705  ?   ?    21.097   8.9981 0.000000 8.998067 
1 1 1    1    2   46 o   53.723   7.7256   35.344   9.2414   26.599   12.720   45.121   13.449   44.653   12.119   59.525   10.224 -14.87201 15.85563 
1 1 1    1    2   47 f   32.619   9.0152   13.615   6.9658   24.586   9.6960   1.9111   10.014   43.482   9.9438   24.141   10.288 19.34117 14.30835 
1 1 1    1    2   48 o   68.605   7.0115   57.272   10.872   67.867   15.358   46.629   15.394   73.163   9.3719   58.828   11.825 14.33447 15.08847 
1 1 1    1    3    0 o  677.652   15.964  5273.50  247.996  5021.65  350.552  5525.82  350.887  660.182   23.199  692.727   22.124 -32.54486 32.05698 
1 1 1    1    3    1 o  298.523   11.972  1024.19   81.767  1024.19   81.767   0.0000   0.0000  298.523   11.972  ?   ?  0.000000 11.97242 
1 1 1    1    3    2 o  868.249   28.615  8702.17  568.773  8702.17  568.773   0.0000   0.0000  868.249   28.615  ?   ?  0.000000 28.61469 
1 1 1    1    3    3 o  928.266   21.446  9910.11  456.367 10495.46  645.975  9326.83  644.828  953.388   29.592  898.281   31.362 55.10773 43.11887 
1 1 1    1    3    4 o  1543.68   50.321 27848.48  1778.40   0.0000   0.0000 27848.48  1778.40  ?   ?   1543.68   50.321 0.000000 50.32139 
1 1 1    1    3    5 o  1254.63   40.656 18279.00  1167.78 18279.00  1167.78   0.0000   0.0000  1254.63   40.656  ?   ?  0.000000 40.65551 
1 1 1    1    3    6 o  1713.33   55.745 34443.11  2186.61   0.0000   0.0000 34443.11  2186.61  ?   ?   1713.33   55.745 0.000000 55.74539 
1 1 1    1    3    7 o  1327.23   43.024 20491.43  1307.30   0.0000   0.0000 20491.43  1307.30  ?   ?   1327.23   43.024 0.000000 43.02351 
1 1 1    1    3    8 f  1005.16   22.997 11631.42  529.922 11749.23  749.897 11513.90  748.950  1007.53   32.510  997.293   32.804 10.23895 46.18396 
1 1 1    1    3    9 o  551.962   13.258  3497.97  167.764  3463.89  237.615  3531.84  236.893  548.467   18.927  553.858   18.684 -5.391724 26.59559 
1 1 1    1    3   10 o  1479.85   48.501 25808.29  1643.17 25808.29  1643.17   0.0000   0.0000  1479.85   48.501  ?   ?  0.000000 48.50111 
1 1 1    1    3   11 o  1177.69   26.956 16058.40  727.751 15814.17  1029.43 16302.40  1028.96  1161.94   38.701  1180.16   38.083 -18.21814 54.29591 
1 1 1    1    3   12 o  686.001   22.915  5441.33  359.857   0.0000   0.0000  5441.33  359.857  ?   ?   686.001   22.915 0.000000 22.91482 
1 1 1    1    3   13 o  605.833   14.407  4218.50  200.092  4271.89  283.182  4165.27  282.764  608.502   20.329  600.807   20.560 7.695251 28.91354 
1 1 1    1    3   14 o  422.412   15.141  2052.80  146.384  2052.80  146.384   0.0000   0.0000  422.412   15.141  ?   ?  0.000000 15.14123 
1 1 1    1    3   15 o  329.414   12.618  1247.27   95.107  1247.27   95.107   0.0000   0.0000  329.414   12.618  ?   ?  0.000000 12.61756 
1 1 1    1    3   16 o  620.557   14.719  4420.62  209.390  4248.05  296.291  4592.79  295.954  607.456   21.310  631.758   20.462 -24.30145 29.54314 
1 1 1    1    3   17 o  642.036   15.169  4731.99  223.264  4606.50  315.887  4857.24  315.598  632.583   21.816  649.665   21.219 -17.08179 30.43304 
1 1 1    1    3   18 o  321.777   8.7571  1188.31   64.537  1234.54   91.404  1142.34   91.137  327.791   12.185  315.267   12.636 12.52441 17.55368 
1 1 1    1    3   19 o  582.241   13.912  3891.48  185.696  4036.40  262.746  3746.86  262.482  592.260   19.378  570.512   20.101 21.74731 27.92046 
1 1 1    1    3   20 o  607.351   20.511  4248.36  285.163   0.0000   0.0000  4248.36  285.163  ?   ?   607.351   20.511 0.000000 20.51057 
1 1 1    1    3   21 o  153.598   8.7000  271.499   30.509   0.0000   0.0000  271.499   30.509  ?   ?   153.598   8.7000 0.000000 8.699973 
1 1 1    1    3   22 o  171.133   6.3695  336.328   24.945  351.032   35.373  321.781   35.182  174.688   8.8620  167.206   9.2140 7.481735 12.78408 
1 1 1    1    3   23 o  337.238   9.0687  1306.34   70.046  1326.79   99.131  1285.95   98.991  339.522   12.759  334.227   12.944 5.294678 18.17536 
1 1 1    1    3   24 o  156.593   6.2029  281.748   22.223  276.358   31.503  287.087   31.354  154.885   8.9100  157.892   8.6959 -3.006042 12.45021 
1 1 1    1    3   25 f  793.032   18.530  7276.55  336.879  7266.86  476.477  7286.23  476.359  788.306   26.403  789.382   26.361 -1.075928 37.30995 
1 1 1    1    3   26 o  200.243   6.7974  460.842   31.158  458.018   44.175  463.639   43.955  199.351   9.6953  200.585   9.5867 -1.234497 13.63459 
1 1 1    1    3   27 o   95.943   5.7626  106.029   12.616  107.302   17.812  104.747   17.872   96.286   8.1457   95.109   8.2794 1.176949 11.61474 
1 1 1    1    3   28 o  290.158   11.745  972.694   77.964  972.694   77.964   0.0000   0.0000  290.158   11.745  ?   ?  0.000000 11.74521 
1 1 1    1    3   29 o  255.057   10.903  751.724   63.606  751.724   63.606   0.0000   0.0000  255.057   10.903  ?   ?  0.000000 10.90343 
1 1 1    1    3   30 o  268.937   7.9206  832.990   48.779  788.481   69.024  877.398   68.944  260.939   11.568  275.430   10.941 -14.49149 15.92200 
1 1 1    1    3   31 o  177.523   6.5475  362.823   26.600  377.645   37.592  347.958   37.645  180.751   9.1015  173.416   9.5057 7.335632 13.16038 
1 1 1    1    3   32 o  140.790   6.1659  228.329   19.852  216.753   28.265  239.598   27.889  136.769   9.0662  143.917   8.4910 -7.147995 12.42150 
1 1 1    1    3   33 o  273.731   11.433  870.202   71.587   0.0000   0.0000  870.202   71.587  ?   ?   273.731   11.433 0.000000 11.43315 
1 1 1    1    3   34 o  252.914   10.959  743.282   63.389   0.0000   0.0000  743.282   63.389  ?   ?   252.914   10.959 0.000000 10.95905 
1 1 1    1    3   35 o  174.331   6.5834  350.574   26.263  393.566   37.271  308.175   37.013  184.267   8.8491  162.750   9.9684 21.51663 13.32948 
1 1 1    1    3   36 o  153.820   6.3717  273.124   22.420  274.563   31.801  271.703   31.611  153.675   9.0673  152.871   9.0609 0.8035583 12.81861 
1 1 1    1    3   37 o  217.652   7.2247  548.210   35.998  543.215   50.988  553.174   50.830  215.585   10.347  217.608   10.218 -2.023346 14.54196 
1 1 1    1    3   38 o   63.222   6.6195   46.721   9.4518   51.313   12.818   41.250   13.993   65.849   8.7041   58.406   10.850 7.443478 13.91002 
1 1 1    1    3   39 o  125.582   6.3028  183.127   18.087  181.120   25.298  185.225   25.870  124.082   8.9539  125.451   9.0563 -1.368187 12.73535 
1 1 1    1    3   40 o   95.511   9.3433  108.477   20.196  108.477   20.196   0.0000   0.0000   95.511   9.3433  ?   ?  0.000000 9.343291 
1 1 1    1    3   41 o   36.168   11.708   15.556   11.078   15.556   11.078   0.0000   0.0000   36.168   11.708  ?   ?  0.000000 11.70817 
1 1 1    1    3   42 o   87.582   9.5016   92.620   18.772   92.620   18.772   0.0000   0.0000   87.582   9.5016  ?   ?  0.000000 9.501555 
1 1 1    1    3   43 o   53.563   7.2285   34.418   8.6495   22.421   12.257   46.321   12.208   41.902   12.091   61.644   8.8961 -19.74124 15.01140 
1 1 1    1    3   44 o   22.883   8.5917   4.9291   6.1047   7.1072   8.2605   2.3081   9.0615   26.773   10.006   23.836   9.9510 2.937456 14.11196 
1 1 1    1    3   45 o   18.395   8.2303  -2.4255   7.1265   0.0000   0.0000  -2.4255   7.1265  ?   ?    18.395   8.2303 0.000000 8.230274 
1 1 1    1    3   46 o   24.301   9.7620   4.3357   8.3075   0.0000   0.0000   4.3357   8.3075  ?   ?    24.301   9.7620 0.000000 9.761987 
1 1 1    1    3   47 o   27.978   9.0012   9.6456   6.5543   19.435   9.2151  -0.3772   9.3243   38.502   10.257   22.103   9.6722 16.39908 14.09796 
1 1 1    1    3   48 o   66.172   6.9259   53.206   10.351   42.350   15.072   62.896   14.240   55.831   12.124   70.707   8.9880 -14.87548 15.09237 
1 1 1    1    4    0 o  409.145   10.474  1921.58   98.160  2031.05  138.678  1811.67  138.962  420.377   14.412  396.926   15.300 23.45065 21.01890 
1 1 1    1    4    1 o  949.224   21.803 10364.00  474.441  9887.28  670.691 10841.48  671.231  924.811   31.682  968.814   30.260 -44.00305 43.81094 
1 1 1    1    4    2 o  447.654   15.913  2304.14  163.044  2304.14  163.044   0.0000   0.0000  447.654   15.913  ?   ?  0.000000 15.91309 
1 1 1    1    4    3 o  638.783   21.529  4698.29  314.808  4698.29  314.808   0.0000   0.0000  638.783   21.529  ?   ?  0.000000 21.52852 
1 1 1    1    4    4 o  248.226   11.249  708.360   63.843  708.360   63.843   0.0000   0.0000  248.226   11.249  ?   ?  0.000000 11.24859 
1 1 1    1    4    7 o  1014.49   33.068 11911.06  768.030   0.0000   0.0000 11911.06  768.030  ?   ?   1014.49   33.068 0.000000 33.06823 
1 1 1    1    4    8 o  551.374   18.770  3499.53  236.901   0.0000   0.0000  3499.53  236.901  ?   ?   551.374   18.770 0.000000 18.76962 
1 1 1    1    4    9 o  1288.37   42.013 19394.12  1239.21 19394.12  1239.21   0.0000   0.0000  1288.37   42.013  ?   ?  0.000000 42.01313 
1 1 1    1    4   10 o  496.869   17.184  2843.73  195.444   0.0000   0.0000  2843.73  195.444  ?   ?   496.869   17.184 0.000000 17.18446 
1 1 1    1    4   11 o  987.929   32.409 11367.85  732.992   0.0000   0.0000 11367.85  732.992  ?   ?   987.929   32.409 0.000000 32.40874 
1 1 1    1    4   12 o  532.161   12.864  3253.69  156.935  3309.52  222.322  3198.24  221.558  535.786   18.127  526.648   18.380 9.138306 25.81439 
1 1 1    1    4   13 o  628.612   14.876  4541.69  214.377  4685.02  303.535  4399.04  302.815  637.294   20.804  617.396   21.428 19.89801 29.86572 
1 1 1    1    4   14 o  702.835   16.466  5677.02  265.304  5617.04  375.518  5736.79  374.875  697.771   23.509  705.234   23.219 -7.462219 33.04266 
1 1 1    1    4   15 o  665.829   22.270  5106.64  339.451  5106.64  339.451   0.0000   0.0000  665.829   22.270  ?   ?  0.000000 22.27030 
1 1 1    1    4   16 o  992.655   32.351 11385.55  735.200 11385.55  735.200   0.0000   0.0000  992.655   32.351  ?   ?  0.000000 32.35106 
1 1 1    1    4   17 o  690.620   16.202  5476.39  256.516  5325.12  362.996  5627.29  362.540  679.993   23.321  699.134   22.650 -19.14087 32.50972 
1 1 1    1    4   18 o  629.698   14.909  4552.11  215.225  4508.35  304.573  4595.76  304.176  625.802   21.261  631.875   21.028 -6.073669 29.90346 
1 1 1    1    4   19 o  866.169   19.988  8626.40  396.885  8535.54  561.463  8717.14  561.097  859.744   28.527  868.923   28.205 -9.178894 40.11650 
1 1 1    1    4   20 o  947.092   21.762 10325.40  472.492 10411.70  668.376 10239.19  668.034  948.537   30.778  940.567   31.024 7.970764 43.70141 
1 1 1    1    4   21 o  436.305   15.530  2190.43  155.080   0.0000   0.0000  2190.43  155.080  ?   ?   436.305   15.530 0.000000 15.52964 
1 1 1    1    4   22 o  553.553   18.947  3533.53  240.078   0.0000   0.0000  3533.53  240.078  ?   ?   553.553   18.947 0.000000 18.94674 
1 1 1    1    4   23 o  736.175   17.229  6245.04  290.770  6391.08  411.393  6099.25  411.028  742.444   24.203  725.083   24.764 17.36102 34.62747 
1 1 1    1    4   24 f  580.140   13.921  3874.95  185.147  3952.73  262.015  3797.39  261.660  584.346   19.587  572.627   19.963 11.71930 27.96762 
1 1 1    1    4   25 o  356.459   9.4485  1461.16   77.142  1456.83  109.274  1465.47  108.917  355.341   13.439  356.409   13.354 -1.068726 18.94547 
1 1 1    1    4   26 o  209.092   6.9243  502.497   33.145  506.681   47.022  498.366   46.727  209.673   9.8099  207.939   9.8302 1.733490 13.88765 
1 1 1    1    4   27 o  328.242   8.9381  1239.92   67.194  1232.26   95.189  1247.52   94.866  326.557   12.740  328.600   12.617 -2.043701 17.93007 
1 1 1    1    4   28 o  179.896   6.5532  372.186   26.980  356.599   38.225  387.660   38.087  175.754   9.5229  183.326   9.0910 -7.571701 13.16555 
1 1 1    1    4   29 o  306.343   12.185  1086.09   85.404  1086.09   85.404   0.0000   0.0000  306.343   12.185  ?   ?  0.000000 12.18530 
1 1 1    1    4   30 o  317.504   12.520  1168.79   90.950  1168.79   90.950   0.0000   0.0000  317.504   12.520  ?   ?  0.000000 12.52013 
1 1 1    1    4   31 o  135.511   6.0700  211.468   18.809  209.549   26.715  213.354   26.485  134.562   8.7072  135.806   8.5506 -1.243774 12.20362 
1 1 1    1    4   32 o  130.468   8.6373  197.136   25.688  197.136   25.688   0.0000   0.0000  130.468   8.6373  ?   ?  0.000000 8.637312 
1 1 1    1    4   33 o  384.679   10.099  1712.67   88.980  1749.51  126.023  1676.06  125.652  386.968   14.230  378.609   14.504 8.359436 20.31907 
1 1 1    1    4   34 o   43.867   9.4829   23.103   9.2578   0.0000   0.0000   23.103   9.2578  ?   ?    43.867   9.4829 0.000000 9.482883 
1 1 1    1    4   35 o  179.729   9.4513  375.086   38.804   0.0000   0.0000  375.086   38.804  ?   ?   179.729   9.4513 0.000000 9.451261 
1 1 1    1    4   36 f  214.834   7.1824  533.347   35.323  512.672   50.145  553.712   49.766  209.669   10.466  218.085   9.9808 -8.416550 14.46188 
1 1 1    1    4   37 o  111.237   6.2086  143.185   15.769  127.728   22.027  159.437   22.586  104.410   9.2998  116.937   8.4830 -12.52740 12.58765 
1 1 1    1    4   38 o  168.193   6.6571  327.832   25.617  323.321   36.196  332.359   36.260  166.076   9.5475  168.435   9.4284 -2.358383 13.41824 
1 1 1    1    4   39 o   11.771   5.7090  -8.0796   4.7995  -6.2481   7.8584  -9.1692   6.0613   17.755   8.2088   13.608   6.5547 4.146345 10.50468 
1 1 1    1    4   40 o   80.096   6.4727   75.033   11.784   79.993   17.109   70.558   16.253   81.887   9.2775   76.797   9.4296 5.089615 13.22839 
1 1 1    1    4   41 o  102.122   6.3092  121.920   14.698  108.937   20.859  134.723   20.715   95.247   9.6878  106.522   8.5547 -11.27501 12.92425 
1 1 1    1    4   42 o  120.568   9.2666  174.460   25.416  174.460   25.416   0.0000   0.0000  120.568   9.2666  ?   ?  0.000000 9.266622 
1 1 1    1    4   43 o   71.782   9.9445   63.408   15.925   63.408   15.925   0.0000   0.0000   71.782   9.9445  ?   ?  0.000000 9.944529 
1 1 1    1    4   44 o   51.622   7.5072   32.283   8.6238   35.875   11.945   28.373   12.463   53.397   10.129   46.786   11.662 6.611420 15.44645 
1 1 1    1    4   45 o   34.903   8.9732   15.339   7.2191   1.3967   9.8274   31.681   10.640   23.971   10.203   50.189   9.5970 -26.21788 14.00741 
1 1 1    1    4   46 o   44.718   7.6249   24.654   7.5364   18.868   11.070   29.653   10.289   37.968   11.627   48.235   9.6420 -10.26717 15.10487 
1 1 1    1    4   47 o   20.042   9.3510  -7.8180   10.560   0.0000   0.0000  -7.8180   10.560  ?   ?    20.042   9.3510 0.000000 9.351023 
1 1 1    1    4   48 o   39.244   15.310   19.504   19.884   0.0000   0.0000   19.504   19.884  ?   ?    39.244   15.310 0.000000 15.30959 
1 1 1    1    5    0 o  213.097   6.9859  521.250   34.081  550.287   48.029  491.802   48.368  218.824   9.5976  206.806   10.234 12.01874 14.03034 
1 1 1    1    5    1 o  815.305   18.919  7639.36  353.599  7955.53  499.820  7322.57  500.310  830.578   26.283  796.598   27.438 33.97949 37.99537 
1 1 1    1    5    2 o  1025.10   23.500 12093.91  552.250 12425.65  780.659 11761.58  781.342  1036.54   32.895  1008.17   33.855 28.37292 47.20419 
1 1 1    1    5    3 o  289.341   11.640  962.102   77.051  962.102   77.051   0.0000   0.0000  289.341   11.640  ?   ?  0.000000 11.64005 
1 1 1    1    5    4 o  608.471   20.570  4261.72  286.518  4261.72  286.518   0.0000   0.0000  608.471   20.570  ?   ?  0.000000 20.57017 
1 1 1    1    5    9 o  1068.39   34.905 13281.17  853.753   0.0000   0.0000 13281.17  853.753  ?   ?   1068.39   34.905 0.000000 34.90483 
1 1 1    1    5   10 o  800.435   26.429  7422.55  484.286   0.0000   0.0000  7422.55  484.286  ?   ?   800.435   26.429 0.000000 26.42851 
1 1 1    1    5   11 o  174.383   8.8424  349.854   35.233   0.0000   0.0000  349.854   35.233  ?   ?   174.383   8.8424 0.000000 8.842388 
1 1 1    1    5   12 o  932.450   21.455 10028.27  458.616 10205.02  649.200  9852.19  647.964  937.290   30.253  920.729   30.742 16.56079 43.13153 
1 1 1    1    5   13 o  241.003   7.3369  666.775   40.488  629.135   57.673  703.353   56.854  233.881   10.786  247.372   10.047 -13.49060 14.73995 
1 1 1    1    5   14 o  382.021   9.8585  1675.34   86.265  1753.79  122.437  1598.00  121.562  390.599   13.695  372.779   14.251 17.82043 19.76461 
1 1 1    1    5   15 o  348.548   9.2572  1394.34   73.902  1287.20  104.872  1500.02  104.158  334.605   13.701  361.330   12.594 -26.72430 18.60955 
1 1 1    1    5   16 o  701.451   16.417  5649.71  263.984  5713.79  373.710  5585.89  372.950  704.427   23.173  696.460   23.392 7.967224 32.92731 
1 1 1    1    5   17 o  788.476   26.006  7165.85  469.426  7165.85  469.426   0.0000   0.0000  788.476   26.006  ?   ?  0.000000 26.00605 
1 1 1    1    5   18 o  974.060   31.790 10966.29  708.914 10966.29  708.914   0.0000   0.0000  974.060   31.790  ?   ?  0.000000 31.79002 
1 1 1    1    5   19 o  581.101   13.892  3876.60  185.056  3924.25  262.041  3829.19  261.377  583.884   19.605  576.736   19.799 7.147949 27.86273 
1 1 1    1    5   20 o  758.229   17.646  6609.27  306.716  6864.60  434.098  6354.73  433.426  771.282   24.583  741.860   25.524 29.42181 35.43675 
1 1 1    1    5   21 f  268.389   7.8366  826.940   48.164  839.252   68.415  814.842   67.819  270.174   11.070  266.204   11.138 3.969696 15.70295 
1 1 1    1    5   22 o  631.967   21.298  4613.40  308.117   0.0000   0.0000  4613.40  308.117  ?   ?   631.967   21.298 0.000000 21.29823 
1 1 1    1    5   23 o  537.797   18.510  3340.89  227.868   0.0000   0.0000  3340.89  227.868  ?   ?   537.797   18.510 0.000000 18.51031 
1 1 1    1    5   24 o  237.942   7.3546  650.423   40.069  672.042   56.910  629.170   56.426  241.608   10.298  233.734   10.558 7.874542 14.74884 
1 1 1    1    5   25 o  580.819   13.961  3889.44  185.893  3916.17  263.185  3862.83  262.601  580.780   19.796  576.772   19.890 4.008240 28.06290 
1 1 1    1    5   26 o  353.482   9.4012  1437.76   76.114  1490.86  107.913  1385.18  107.371  359.304   13.123  346.230   13.554 13.07346 18.86607 
1 1 1    1    5   27 o  277.181   8.0393  883.770   51.030  913.509   72.466  854.518   71.871  281.334   11.259  272.034   11.551 9.300079 16.13035 
1 1 1    1    5   28 o   30.968   7.0968   11.461   4.9301   13.405   7.2408   9.7803   6.7315   33.593   9.1545   29.249   9.0860 4.343716 12.89808 
1 1 1    1    5   29 o  180.022   6.5671  372.865   27.056  380.818   38.455  365.068   38.074  181.600   9.2679  177.779   9.3754 3.820358 13.18304 
1 1 1    1    5   30 o   54.933   8.7366   35.609   10.634   35.609   10.634   0.0000   0.0000   54.933   8.7366  ?   ?  0.000000 8.736575 
1 1 1    1    5   31 o  234.540   10.559  637.002   56.625  637.002   56.625   0.0000   0.0000  234.540   10.559  ?   ?  0.000000 10.55866 
1 1 1    1    5   32 o  123.274   8.6380  176.097   24.256  176.097   24.256   0.0000   0.0000  123.274   8.6380  ?   ?  0.000000 8.638029 
1 1 1    1    5   33 o  390.134   14.565  1780.56  130.035   0.0000   0.0000  1780.56  130.035  ?   ?   390.134   14.565 0.000000 14.56496 
1 1 1    1    5   34 o  214.798   7.1592  532.231   35.204  476.348   49.932  587.464   49.641  202.363   10.802  225.109   9.6416 -22.74652 14.47945 
1 1 1    1    5   35 o  100.542   6.0565  116.782   13.895  103.287   19.921  129.567   19.390   93.993   9.3699  105.616   8.0694 -11.62293 12.36568 
1 1 1    1    5   36 o  110.474   8.9887  142.393   22.568   0.0000   0.0000  142.393   22.568  ?   ?   110.474   8.9887 0.000000 8.988650 
1 1 1    1    5   37 o  182.603   6.8409  385.856   28.586  368.238   40.451  403.431   40.402  177.428   9.9855  185.907   9.5116 -8.479446 13.79059 
1 1 1    1    5   38 o  167.250   6.7074  324.357   25.665  288.087   36.588  359.489   36.010  156.393   10.262  175.301   8.9906 -18.90784 13.64328 
1 1 1    1    5   39 o   37.995   11.264   17.436   10.512   17.436   10.512   0.0000   0.0000   37.995   11.264  ?   ?  0.000000 11.26369 
1 1 1    1    5   40 o   38.082   8.0605   17.608   6.8172   15.695   9.7280   19.454   9.5561   36.041   10.872   39.735   10.379 -3.693817 15.03054 
1 1 1    1    5   41 o   65.567   6.7386   50.706   9.9847   52.378   14.012   48.982   14.231   65.746   9.5785   63.336   10.144 2.409519 13.95138 
1 1 1    1    5   42 o   87.743   6.4268   90.516   12.838  101.641   18.121   79.307   18.189   92.086   8.6868   80.644   10.057 11.44174 13.28894 
1 1 1    1    5   43 o   75.241   6.6141   67.044   11.292   56.622   15.867   77.743   16.075   67.413   10.618   80.069   8.9084 -12.65648 13.86010 
1 1 1    1    5   44 o   84.638   7.7047   86.047   14.786   74.504   18.057  109.537   25.759   77.247   10.465   92.407   12.478 -15.15907 16.28601 
1 1 1    1    5   45 o   56.634   15.814   45.267   21.314   0.0000   0.0000   45.267   21.314  ?   ?    56.634   15.814 0.000000 15.81378 
1 1 1    1    5   46 o   33.827   11.166   14.427   10.052   0.0000   0.0000   14.427   10.052  ?   ?    33.827   11.166 0.000000 11.16551 
1 1 1    1    5   47 o   29.078   11.116   8.8565   10.330   0.0000   0.0000   8.8565   10.330  ?   ?    29.078   11.116 0.000000 11.11637 
1 1 1    1    6    0 o  300.527   8.4261  1036.59   57.994  1107.59   81.756  964.674   82.278  310.488   11.506  289.674   12.419 20.81357 16.92985 
1 1 1    1    6    1 o  637.745   15.131  4669.81  221.217  4988.04  312.491  4350.12  313.207  658.305   20.733  614.523   22.270 43.78143 30.42655 
1 1 1    1    6    2 o  1241.33   28.302 17766.53  805.376 18419.09  1138.52 17112.93  1139.43  1259.82   39.470  1213.69   41.011 46.13135 56.91925 
1 1 1    1    6    3 o  1373.07   31.246 21765.36  983.541 22305.73  1390.36 21224.09  1391.51  1384.56   43.860  1350.00   45.026 34.56299 62.85701 
1 1 1    1    6    4 o  1749.39   56.985 35953.27  2282.25 35953.27  2282.25   0.0000   0.0000  1749.39   56.985  ?   ?  0.000000 56.98469 
1 1 1    1    6   10 o  257.574   10.828  763.087   63.795   0.0000   0.0000  763.087   63.795  ?   ?   257.574   10.828 0.000000 10.82817 
1 1 1    1    6   11 o  258.208   10.744  766.772   63.459   0.0000   0.0000  766.772   63.459  ?   ?   258.208   10.744 0.000000 10.74423 
1 1 1    1    6   12 o  252.422   10.572  732.625   61.043   0.0000   0.0000  732.625   61.043  ?   ?   252.422   10.572 0.000000 10.57230 
1 1 1    1    6   14 o  830.602   19.178  7930.81  365.177  8142.62  517.156  7720.17  515.724  840.022   26.890  817.782   27.549 22.23981 38.49678 
1 1 1    1    6   15 o  886.563   20.434  9034.80  415.309  8888.49  588.010  9180.45  586.664  877.573   29.269  891.996   28.727 -14.42352 41.01145 
1 1 1    1    6   16 o  535.057   12.919  3285.05  158.465  3360.89  224.714  3210.02  223.497  540.609   18.158  528.291   18.483 12.31866 25.90991 
1 1 1    1    6   17 o  471.105   11.655  2546.29  125.877  2426.77  178.577  2664.33  177.461  459.363   16.987  481.430   16.102 -22.06635 23.40595 
1 1 1    1    6   18 o  608.617   20.587  4264.16  286.822  4264.16  286.822   0.0000   0.0000  608.617   20.587  ?   ?  0.000000 20.58706 
1 1 1    1    6   19 o  835.849   27.525  8068.29  526.701  8068.29  526.701   0.0000   0.0000  835.849   27.525  ?   ?  0.000000 27.52519 
1 1 1    1    6   20 o  826.440   19.126  7857.73  362.351  8049.29  512.971  7666.96  511.914  834.539   26.848  814.302   27.462 20.23718 38.40554 
1 1 1    1    6   21 o  742.531   17.341  6343.28  295.182  6383.37  417.947  6303.38  416.955  743.089   24.568  738.389   24.667 4.700195 34.81477 
1 1 1    1    6   22 o  721.808   16.916  5999.29  279.915  6026.24  396.332  5972.48  395.388  721.373   24.000  718.129   24.051 3.244141 33.97702 
1 1 1    1    6   23 o  191.078   9.3727  420.261   40.930   0.0000   0.0000  420.261   40.930  ?   ?   191.078   9.3727 0.000000 9.372665 
1 1 1    1    6   24 o  112.644   8.1492  146.450   20.901   0.0000   0.0000  146.450   20.901  ?   ?   112.644   8.1492 0.000000 8.149173 
1 1 1    1    6   25 o  471.389   11.706  2558.05  126.496  2592.62  179.362  2523.85  178.426  473.259   16.558  466.895   16.697 6.364777 23.51495 
1 1 1    1    6   26 o  443.475   11.179  2266.28  113.555  2253.59  161.042  2278.83  160.145  441.022   15.955  443.541   15.775 -2.519135 22.43692 
1 1 1    1    6   27 o  467.679   11.672  2521.91  125.139  2464.01  177.419  2579.23  176.531  460.522   16.834  471.353   16.362 -10.83148 23.47532 
1 1 1    1    6   28 o  297.376   8.4153  1018.01   57.311  1049.75   81.450  986.883   80.656  301.357   11.813  292.125   12.070 9.231506 16.88861 
1 1 1    1    6   29 o  186.421   6.6580  399.888   28.408  436.775   40.510  364.198   39.848  194.522   9.1097  177.480   9.8323 17.04187 13.40372 
1 1 1    1    6   30 o  209.899   10.040  509.585   48.173  509.585   48.173   0.0000   0.0000  209.899   10.040  ?   ?  0.000000 10.04042 
1 1 1    1    6   31 o  322.042   8.9233  1196.83   65.814  1127.14   93.424  1265.48   92.731  311.295   13.121  330.174   12.273 -18.87854 17.96593 
1 1 1    1    6   33 o  178.768   9.5789  370.462   39.112  370.462   39.112   0.0000   0.0000  178.768   9.5789  ?   ?  0.000000 9.578870 
1 1 1    1    6   34 o  162.020   6.4859  302.711   24.041  335.175   34.361  271.577   33.650  170.072   8.8435  152.875   9.6509 17.19682 13.08999 
1 1 1    1    6   35 o  192.770   6.9043  428.922   30.462  446.172   43.479  412.291   42.691  195.955   9.7092  188.292   9.9252 7.663193 13.88444 
1 1 1    1    6   36 o  101.312   8.6459  119.774   19.889  119.774   19.889   0.0000   0.0000  101.312   8.6459  ?   ?  0.000000 8.645911 
1 1 1    1    6   37 o  119.471   8.9487  166.895   24.331   0.0000   0.0000  166.895   24.331  ?   ?   119.471   8.9487 0.000000 8.948725 
1 1 1    1    6   39 o   89.738   6.3538   93.842   12.987   84.601   18.403  103.008   18.329   84.252   9.7052   93.408   8.6581 -9.155861 13.00594 
1 1 1    1    6   40 o  122.401   6.4301  174.733   17.979  172.917   25.679  176.479   25.182  120.614   9.3603  121.988   9.0697 -1.374374 13.03355 
1 1 1    1    6   41 o   12.213   5.6871  -3.5165   3.8767   0.2885   5.3929  -7.5854   5.5768   17.847   7.5760   13.378   6.4026 4.469210 9.919187 
1 1 1    1    6   42 o   60.687   8.1776   44.360   11.088   0.0000   0.0000   44.360   11.088  ?   ?    60.687   8.1776 0.000000 8.177596 
1 1 1    1    6   43 o   56.337   9.4283   39.201   11.747   0.0000   0.0000   39.201   11.747  ?   ?    56.337   9.4283 0.000000 9.428294 
1 1 1    1    6   44 o  115.968   7.9283  161.440   20.951   0.0000   0.0000  161.440   20.951  ?   ?   115.968   7.9283 0.000000 7.928318 
1 1 1    1    6   45 o   97.079   14.172  125.998   30.611   0.0000   0.0000  125.998   30.611  ?   ?    97.079   14.172 0.000000 14.17239 
1 1 1    1    6   46 o   54.530   16.101   43.714   21.514   0.0000   0.0000   43.714   21.514  ?   ?    54.530   16.101 0.000000 16.10075 
1 1 1    1    7    0 o  476.165   11.769  2601.55  128.465  2666.26  181.374  2536.40  181.981  481.535   16.455  469.603   16.932 11.93140 23.61026 
1 1 1    1    7    1 o  1105.55   35.977 14158.82  910.587   0.0000   0.0000 14158.82  910.587  ?   ?   1105.55   35.977 0.000000 35.97671 
1 1 1    1    7    2 o  910.619   20.958  9535.95  437.505  9447.81  618.245  9624.36  619.209  904.398   29.861  912.872   29.628 -8.474060 42.06512 
1 1 1    1    7    3 o  753.500   17.609  6523.38  304.162  6904.34  429.608  6140.48  430.694  773.990   24.242  729.608   25.791 44.38190 35.39567 
1 1 1    1    7    4 o  1346.48   30.586 20938.26  944.093 20346.07  1334.46 21531.67  1335.84  1321.25   44.119  1359.84   42.905 -38.59741 61.54180 
1 1 1    1    7    5 o  1756.78   57.468 36420.97  2311.29 36420.97  2311.29   0.0000   0.0000  1756.78   57.468  ?   ?  0.000000 57.46756 
1 1 1    1    7   13 f  502.003   12.299  2892.36  141.543  2857.58  201.090  2926.51  199.268  498.321   17.631  504.343   17.260 -6.022339 24.67307 
1 1 1    1    7   14 o  396.042   10.162  1800.36   92.189  1859.53  131.270  1742.78  129.497  402.234   14.259  389.364   14.533 12.86945 20.35990 
1 1 1    1    7   15 o  269.249   7.9007  832.006   48.714  714.119   69.649  944.898   68.158  249.183   12.230  286.828   10.383 -37.64513 16.04290 
1 1 1    1    7   16 o  606.433   14.493  4221.22  201.478  3950.53  285.827  4488.54  284.046  585.810   21.319  624.647   19.861 -38.83728 29.13730 
1 1 1    1    7   17 o  1096.77   25.081 13849.74  630.620 13560.76  892.728 14137.57  890.938  1082.12   36.037  1105.18   35.210 -23.05322 50.38303 
1 1 1    1    7   18 o  367.606   13.752  1553.41  115.682  1553.41  115.682   0.0000   0.0000  367.606   13.752  ?   ?  0.000000 13.75155 
1 1 1    1    7   19 o  698.599   23.347  5627.96  373.378  5627.96  373.378   0.0000   0.0000  698.599   23.347  ?   ?  0.000000 23.34709 
1 1 1    1    7   21 o  892.063   20.596  9174.00  421.192  9314.22  596.421  9034.49  594.892  895.852   29.080  882.140   29.459 13.71198 41.39379 
1 1 1    1    7   22 o  483.704   11.934  2688.57  132.329  2707.78  187.838  2669.64  186.454  484.522   16.937  481.094   16.932 3.428040 23.94941 
1 1 1    1    7   23 o  640.356   15.269  4724.82  224.145  4403.38  317.677  5043.48  316.305  615.902   22.538  659.763   20.940 -43.86053 30.76379 
1 1 1    1    7   24 o  423.387   10.763  2062.62  104.383  2085.29  148.273  2040.36  146.976  424.887   15.247  420.272   15.281 4.614990 21.58650 
1 1 1    1    7   25 o  136.785   8.4826  215.795   26.468   0.0000   0.0000  215.795   26.468  ?   ?   136.785   8.4826 0.000000 8.482597 
1 1 1    1    7   26 o  458.647   16.302  2439.45  171.134   0.0000   0.0000  2439.45  171.134  ?   ?   458.647   16.302 0.000000 16.30237 
1 1 1    1    7   27 o  210.912   7.0203  511.584   33.896  523.589   48.483  500.105   47.408  213.021   9.9557  208.178   9.9628 4.843491 14.08448 
1 1 1    1    7   28 f  376.820   9.9251  1637.05   85.662  1623.56  121.811  1650.25  120.489  374.120   14.229  377.273   13.955 -3.152161 19.93013 
1 1 1    1    7   29 o  299.592   12.191  1039.78   83.554  1039.78   83.554   0.0000   0.0000  299.592   12.191  ?   ?  0.000000 12.19118 
1 1 1    1    7   30 o  340.649   9.2864  1339.06   72.452  1289.36  103.093  1387.55  101.843  333.013   13.532  345.709   12.873 -12.69617 18.67725 
1 1 1    1    7   31 o  368.900   13.927  1585.50  117.570   0.0000   0.0000  1585.50  117.570  ?   ?   368.900   13.927 0.000000 13.92736 
1 1 1    1    7   32 o  384.460   14.555  1727.00  128.046  1727.00  128.046   0.0000   0.0000  384.460   14.555  ?   ?  0.000000 14.55462 
1 1 1    1    7   33 f  163.230   9.4019  308.965   35.033  308.965   35.033   0.0000   0.0000  163.230   9.4019  ?   ?  0.000000 9.401889 
1 1 1    1    7   34 o   35.003   9.9735   14.547   8.3899   14.547   8.3899   0.0000   0.0000   35.003   9.9735  ?   ?  0.000000 9.973507 
1 1 1    1    7   35 o  209.356   7.2018  506.245   34.513  485.814   49.185  526.062   48.441  204.193   10.543  212.686   9.9627 -8.492981 14.50555 
1 1 1    1    7   36 o  134.866   6.3914  210.255   19.704  174.947   28.010  244.848   27.725  122.195   10.089  145.143   8.3679 -22.94792 13.10746 
1 1 1    1    7   37 o   70.012   6.6264   57.154   10.509   63.498   15.124   51.233   14.612   73.285   9.2049   65.507   10.051 7.777519 13.62889 
1 1 1    1    7   38 o  170.643   9.6502  342.503   37.597   0.0000   0.0000  342.503   37.597  ?   ?   170.643   9.6502 0.000000 9.650235 
1 1 1    1    7   39 o  120.182   9.0719  170.581   24.810   0.0000   0.0000  170.581   24.810  ?   ?   120.182   9.0719 0.000000 9.071928 
1 1 1    1    7   40 o   22.593   9.0127   3.2538   7.0303   0.0000   0.0000   3.2538   7.0303  ?   ?    22.593   9.0127 0.000000 9.012664 
1 1 1    1    7   41 o   78.397   7.6921   72.919   13.647   0.0000   0.0000   72.919   13.647  ?   ?    78.397   7.6921 0.000000 7.692143 
1 1 1    1    7   42 o   22.701   9.5532   1.3871   8.4540   0.0000   0.0000   1.3871   8.4540  ?   ?    22.701   9.5532 0.000000 9.553150 
1 1 1    1    7   43 o   76.373   8.4110   70.512   14.483   0.0000   0.0000   70.512   14.483  ?   ?    76.373   8.4110 0.000000 8.410973 
1 1 1    1    7   44 o  122.869   7.8343  180.990   21.952   0.0000   0.0000  180.990   21.952  ?   ?   122.869   7.8343 0.000000 7.834253 
1 1 1    1    7   45 o  107.228   8.2114  139.431   20.031   0.0000   0.0000  139.431   20.031  ?   ?   107.228   8.2114 0.000000 8.211401 
1 1 1    1    7   46 o   35.693   14.439   12.662   18.315   0.0000   0.0000   12.662   18.315  ?   ?    35.693   14.439 0.000000 14.43926 
1 1 1    1    8    0 o  978.985   22.507 11030.37  505.120 11798.18  714.026 10261.17  714.669  1010.22   30.868  941.428   33.166 68.79053 45.30835 
1 1 1    1    8    1 o  720.060   16.875  5956.75  278.554  6248.32  393.542  5664.02  394.330  736.332   23.344  700.813   24.583 35.51898 33.90037 
1 1 1    1    8    2 o  802.088   18.616  7395.38  342.298  7413.58  483.598  7377.12  484.567  801.495   26.356  799.495   26.475 2.000244 37.35718 
1 1 1    1    8    3 o  434.046   10.979  2163.06  109.158  2408.14  153.862  1914.70  154.887  457.700   14.683  407.891   16.599 49.80872 22.16111 
1 1 1    1    8    4 o  742.003   24.663  6352.83  418.943   0.0000   0.0000  6352.83  418.943  ?   ?   742.003   24.663 0.000000 24.66348 
1 1 1    1    8    5 o  677.534   22.593  5294.44  350.420  5294.44  350.420   0.0000   0.0000  677.534   22.593  ?   ?  0.000000 22.59262 
1 1 1    1    8    6 o  272.808   11.021  855.619   68.780  855.619   68.780   0.0000   0.0000  272.808   11.021  ?   ?  0.000000 11.02050 
1 1 1    1    8    7 o  658.417   21.994  5005.81  331.512  5005.81  331.512   0.0000   0.0000  658.417   21.994  ?   ?  0.000000 21.99423 
1 1 1    1    8   13 o  191.618   9.5581  422.204   41.854   0.0000   0.0000  422.204   41.854  ?   ?   191.618   9.5581 0.000000 9.558108 
1 1 1    1    8   14 o  143.711   6.2133  237.230   20.421   0.0000   0.0000  237.230   20.421  ?   ?   143.711   6.2133 0.000000 6.213306 
1 1 1    1    8   15 o  459.301   16.159  2425.14  169.880   0.0000   0.0000  2425.14  169.880  ?   ?   459.301   16.159 0.000000 16.15932 
1 1 1    1    8   16 o  980.857   31.965 11116.20  717.801   0.0000   0.0000 11116.20  717.801  ?   ?   980.857   31.965 0.000000 31.96537 
1 1 1    1    8   17 o  112.347   5.7898  145.096   14.861  140.874   21.715  148.816   20.383  110.494   8.6415  113.645   7.8723 -3.151535 11.68968 
1 1 1    1    8   18 o  735.909   17.127  6222.80  288.937  6556.71  409.917  5893.09  407.331  754.173   23.739  714.744   24.898 39.42993 34.40139 
1 1 1    1    8   19 o   98.508   5.6714  111.631   12.753  148.197   18.616   79.290   17.507  113.450   7.1948   82.602   9.4131 30.84737 11.84787 
1 1 1    1    8   20 o  455.267   11.439  2380.97  119.292  2266.10  169.816  2492.88  167.614  443.583   16.730  465.403   15.733 -21.81970 22.96520 
1 1 1    1    8   21 o  443.684   15.959  2268.02  162.061  2268.02  162.061   0.0000   0.0000  443.684   15.959  ?   ?  0.000000 15.95934 
1 1 1    1    8   22 o  413.381   15.134  1970.12  143.178  1970.12  143.178   0.0000   0.0000  413.381   15.134  ?   ?  0.000000 15.13428 
1 1 1    1    8   23 o  470.088   11.714  2541.50  126.240  2523.17  179.563  2559.40  177.516  467.268   16.790  470.686   16.477 -3.417297 23.52454 
1 1 1    1    8   24 o  243.150   7.5081  679.458   41.801  718.596   59.958  642.447   58.307  249.754   10.496  236.090   10.802 13.66449 15.06109 
1 1 1    1    8   25 o  569.211   13.763  3738.81  179.590  3812.97  255.003  3665.83  252.967  572.602   19.455  561.336   19.689 11.26678 27.67900 
1 1 1    1    8   26 o  217.372   10.004  544.985   49.716   0.0000   0.0000  544.985   49.716  ?   ?   217.372   10.004 0.000000 10.00362 
1 1 1    1    8   27 o  410.074   14.961  1950.38  140.409   0.0000   0.0000  1950.38  140.409  ?   ?   410.074   14.961 0.000000 14.96103 
1 1 1    1    8   28 o  265.592   11.425  815.831   69.399  815.831   69.399   0.0000   0.0000  265.592   11.425  ?   ?  0.000000 11.42497 
1 1 1    1    8   29 o  180.911   6.6756  376.713   27.638  390.706   39.762  363.633   38.444  183.863   9.4654  177.358   9.4899 6.505463 13.40343 
1 1 1    1    8   30 o  191.772   6.8422  423.493   30.032  431.539   43.170  415.947   41.807  193.126   9.7826  189.620   9.6492 3.505707 13.74069 
1 1 1    1    8   31 o  107.890   5.9917  134.214   14.761  121.027   21.351  146.287   20.430  102.002   9.2308  112.408   7.9802 -10.40562 12.20208 
1 1 1    1    8   32 o   52.056   6.2255   31.605   7.2821   32.734   10.726   30.640   9.9184   52.487   9.2520   50.812   8.8354 1.675228 12.79317 
1 1 1    1    8   33 f  267.626   8.0570  826.971   49.375  870.274   70.615  785.548   69.064  273.606   11.283  259.810   11.625 13.79572 16.20004 
1 1 1    1    8   34 o  222.397   6.2236  569.833   31.699  451.714   52.974  635.714   39.563  196.646   11.806  234.676   7.3631 -38.03011 13.91353 
1 1 1    1    8   35 o  288.270   8.8596  963.353   58.478  871.577   78.650  1076.82   87.451  272.599   12.620  303.060   12.615 -30.46072 17.84369 
1 1 1    1    8   36 o  216.381   12.422  551.814   61.362   0.0000   0.0000  551.814   61.362  ?   ?   216.381   12.422 0.000000 12.42245 
1 1 1    1    8   37 o   89.473   7.3764   93.395   14.995   0.0000   0.0000   93.395   14.995  ?   ?    89.473   7.3764 0.000000 7.376366 
1 1 1    1    8   38 o   72.439   14.535   65.415   23.296   0.0000   0.0000   65.415   23.296  ?   ?    72.439   14.535 0.000000 14.53451 
1 1 1    1    8   39 o   45.893   9.8925   25.789   10.101   0.0000   0.0000   25.789   10.101  ?   ?    45.893   9.8925 0.000000 9.892454 
1 1 1    1    8   40 o   24.125   10.257   0.7400   9.9132   0.0000   0.0000   0.7400   9.9132  ?   ?    24.125   10.257 0.000000 10.25738 
1 1 1    1    8   41 o   68.148   10.710   57.145   16.180   0.0000   0.0000   57.145   16.180  ?   ?    68.148   10.710 0.000000 10.70992 
1 1 1    1    8   42 o   59.242   9.1830   42.919   12.068   0.0000   0.0000   42.919   12.068  ?   ?    59.242   9.1830 0.000000 9.182992 
1 1 1    1    8   43 o   92.817   8.0006  103.421   16.857   0.0000   0.0000  103.421   16.857  ?   ?    92.817   8.0006 0.000000 8.000563 
1 1 1    1    8   44 o   71.879   8.9325   63.289   14.402   0.0000   0.0000   63.289   14.402  ?   ?    71.879   8.9325 0.000000 8.932511 
1 1 1    1    8   45 o   25.748   10.330   5.0023   9.2906   0.0000   0.0000   5.0023   9.2906  ?   ?    25.748   10.330 0.000000 10.33030 
1 1 1    1    9    0 o  172.646   9.1059  342.860   35.912   0.0000   0.0000  342.860   35.912  ?   ?   172.646   9.1059 0.000000 9.105858 
1 1 1    1    9    1 o  287.034   8.1445  945.701   53.538  806.537   75.358  1087.53   76.075  264.781   12.450  307.668   10.803 -42.88693 16.48319 
1 1 1    1    9    2 o  746.107   17.426  6399.38  298.062  6525.53  420.997  6272.59  422.051  751.975   24.454  737.127   25.012 14.84857 34.98035 
1 1 1    1    9    3 o   77.621   5.4184   69.417   9.5810   59.603   13.334   79.893   13.776   71.610   8.2745   83.146   7.3015 -11.53503 11.03537 
1 1 1    1    9    4 o  956.215   31.298 10603.60  685.143 10603.60  685.143   0.0000   0.0000  956.215   31.298  ?   ?  0.000000 31.29766 
1 1 1    1    9    5 o  420.048   10.671  2026.47  102.673  2121.05  144.266  1929.41  146.154  429.364   14.678  409.382   15.602 19.98233 21.42140 
1 1 1    1    9    6 o  232.937   7.2639  622.995   38.742  683.123   53.821  558.336   55.812  243.780   9.6496  220.241   11.090 23.53859 14.70039 
1 1 1    1    9   16 o  622.117   14.812  4443.23  211.241   0.0000   0.0000  4443.23  211.241  ?   ?   622.117   14.812 0.000000 14.81176 
1 1 1    1    9   17 f  444.353   11.233  2266.93  114.338   0.0000   0.0000  2266.93  114.338  ?   ?   444.353   11.233 0.000000 11.23339 
1 1 1    1    9   18 o  770.512   17.695  6824.46  312.552   0.0000   0.0000  6824.46  312.552  ?   ?   770.512   17.695 0.000000 17.69473 
1 1 1    1    9   19 o   73.546   5.8646   62.416   9.8059   0.0000   0.0000   62.416   9.8059  ?   ?    73.546   5.8646 0.000000 5.864599 
1 1 1    1    9   20 o  545.192   13.394  3415.15  167.401   0.0000   0.0000  3415.15  167.401  ?   ?   545.192   13.394 0.000000 13.39393 
1 1 1    1    9   21 o  643.445   12.634  4758.66  186.355  4753.92  322.657  4761.03  228.279  640.974   21.991  643.162   15.483 -2.188049 26.89459 
1 1 1    1    9   22 o  342.928   9.6809  1351.78   76.030  1553.27  105.917  1137.59  109.202  367.270   12.599  313.879   15.222 53.39139 19.75937 
1 1 1    1    9   23 o  642.740   15.668  4766.46  230.859  5181.92  324.435  4340.35  328.573  668.022   21.212  610.402   23.525 57.61969 31.67637 
1 1 1    1    9   24 o  357.332   7.9273  1466.54   64.938  1539.33  112.075  1429.75   79.675  365.165   13.411  352.489   9.8698 12.67581 16.65133 
1 1 1    1    9   25 o  520.812   10.524  3122.15  125.647  3093.67  216.960  3136.53  154.123  515.909   18.374  521.463   12.893 -5.553711 22.44600 
1 1 1    1    9   26 o  286.656   6.9859  943.870   45.908  1133.03   78.974  847.325   56.419  313.388   11.010  271.251   9.0859 42.13644 14.27475 
1 1 1    1    9   27 o  311.683   7.2437  1116.41   51.757  1052.08   88.891  1149.41   63.661  301.454   12.893  315.939   8.7983 -14.48489 15.60860 
1 1 1    1    9   29 o  300.280   12.095  1045.26   83.091   0.0000   0.0000  1045.26   83.091  ?   ?   300.280   12.095 0.000000 12.09532 
1 1 1    1    9   30 o  145.635   8.8135  245.389   29.287   0.0000   0.0000  245.389   29.287  ?   ?   145.635   8.8135 0.000000 8.813459 
1 1 1    1    9   31 o  102.351   6.4037  120.942   14.950   0.0000   0.0000  120.942   14.950  ?   ?   102.351   6.4037 0.000000 6.403741 
1 1 1    1    9   32 o  347.884   9.7631  1400.23   77.784   0.0000   0.0000  1400.23   77.784  ?   ?   347.884   9.7631 0.000000 9.763065 
1 1 1    1    9   33 o  302.731   8.9689  1060.08   62.175   0.0000   0.0000  1060.08   62.175  ?   ?   302.731   8.9689 0.000000 8.968903 
1 1 1    1    9   34 o  106.571   6.9905  131.472   16.984   0.0000   0.0000  131.472   16.984  ?   ?   106.571   6.9905 0.000000 6.990490 
1 1 1    1    9   35 o  112.167   7.2816  145.886   18.623   0.0000   0.0000  145.886   18.623  ?   ?   112.167   7.2816 0.000000 7.281634 
1 1 1    1    9   36 o  138.028   7.2973  220.999   23.008   0.0000   0.0000  220.999   23.008  ?   ?   138.028   7.2973 0.000000 7.297254 
1 1 1    1    9   37 f  154.889   12.303  285.799   43.328   0.0000   0.0000  285.799   43.328  ?   ?   154.889   12.303 0.000000 12.30344 
1 1 1    1    9   38 o   57.053   15.630   41.149   21.043   0.0000   0.0000   41.149   21.043  ?   ?    57.053   15.630 0.000000 15.63024 
1 1 1    1    9   39 o   79.452   8.0298   74.628   14.425   0.0000   0.0000   74.628   14.425  ?   ?    79.452   8.0298 0.000000 8.029778 
1 1 1    1    9   40 o  101.451   7.7976  121.524   17.996   0.0000   0.0000  121.524   17.996  ?   ?   101.451   7.7976 0.000000 7.797590 
1 1 1    1    9   41 o  120.473   7.6827  171.715   21.107   0.0000   0.0000  171.715   21.107  ?   ?   120.473   7.6827 0.000000 7.682737 
1 1 1    1    9   42 o   97.860   9.9788  116.962   22.073   0.0000   0.0000  116.962   22.073  ?   ?    97.860   9.9788 0.000000 9.978792 
1 1 1    1    9   43 o   37.274   12.277   17.256   12.156   0.0000   0.0000   17.256   12.156  ?   ?    37.274   12.277 0.000000 12.27705 
1 1 1    1    9   44 f   68.699   8.8788   57.914   13.657   0.0000   0.0000   57.914   13.657  ?   ?    68.699   8.8788 0.000000 8.878839 
1 1 1    1   10    0 o  369.222   13.750  1568.02  116.182   0.0000   0.0000  1568.02  116.182  ?   ?   369.222   13.750 0.000000 13.75030 
1 1 1    1   10    1 o  287.435   11.644  949.997   76.568   0.0000   0.0000  949.997   76.568  ?   ?   287.435   11.644 0.000000 11.64415 
1 1 1    1   10    2 o  811.078   18.833  7571.71  350.167  7642.71  494.614  7500.36  495.810  812.784   26.581  805.081   26.902 7.703430 37.81923 
1 1 1    1   10    3 o  362.398   13.438  1510.80  111.445  1510.80  111.445   0.0000   0.0000  362.398   13.438  ?   ?  0.000000 13.43782 
1 1 1    1   10    4 o  276.724   7.9659  879.216   50.481  872.685   70.676  886.019   72.127  275.464   11.215  277.552   11.360 -2.087952 15.96355 
1 1 1    1   10    5 o  234.021   7.2450  628.812   38.821  630.162   54.101  627.380   55.738  234.084   10.106  233.540   10.437 0.5440216 14.52794 
1 1 1    1   10    6 o  791.630   26.297  7265.33  476.574   0.0000   0.0000  7265.33  476.574  ?   ?   791.630   26.297 0.000000 26.29738 
1 1 1    1   10    7 o  1200.76   27.708 16712.50  762.711 17719.25  1077.08 15699.89  1080.20  1229.66   38.255  1155.64   40.838 74.02332 55.95747 
1 1 1    1   10    8 o  232.846   10.126  623.493   53.923  623.493   53.923   0.0000   0.0000  232.846   10.126  ?   ?  0.000000 10.12617 
1 1 1    1   10   18 o   84.492   6.1212   82.287   11.776   0.0000   0.0000   82.287   11.776  ?   ?    84.492   6.1212 0.000000 6.121238 
1 1 1    1   10   19 o  290.688   11.785  971.769   78.370   0.0000   0.0000  971.769   78.370  ?   ?   290.688   11.785 0.000000 11.78483 
1 1 1    1   10   20 o  251.395   8.0207  725.856   46.165   0.0000   0.0000  725.856   46.165  ?   ?   251.395   8.0207 0.000000 8.020667 
1 1 1    1   10   21 o   80.381   6.1029   74.540   11.162   0.0000   0.0000   74.540   11.162  ?   ?    80.381   6.1029 0.000000 6.102937 
1 1 1    1   10   22 o  849.803   20.244  8360.17  394.388   0.0000   0.0000  8360.17  394.388  ?   ?   849.803   20.244 0.000000 20.24447 
1 1 1    1   10   23 o  362.474   9.7053  1511.25   80.574   0.0000   0.0000  1511.25   80.574  ?   ?   362.474   9.7053 0.000000 9.705281 
1 1 1    1   10   24 o  438.658   16.548  2229.67  166.104   0.0000   0.0000  2229.67  166.104  ?   ?   438.658   16.548 0.000000 16.54756 
1 1 1    1   10   25 o  193.362   10.890  431.964   48.075   0.0000   0.0000  431.964   48.075  ?   ?   193.362   10.890 0.000000 10.88952 
1 1 1    1   10   26 o  550.445   19.853  3540.29  250.113   0.0000   0.0000  3540.29  250.113  ?   ?   550.445   19.853 0.000000 19.85340 
1 1 1    1   10   28 o  370.234   14.990  1595.29  126.960   0.0000   0.0000  1595.29  126.960  ?   ?   370.234   14.990 0.000000 14.98964 
1 1 1    1   10   29 o  168.484   9.2207  328.260   35.478   0.0000   0.0000  328.260   35.478  ?   ?   168.484   9.2207 0.000000 9.220671 
1 1 1    1   10   30 o  397.843   14.825  1847.44  134.969   0.0000   0.0000  1847.44  134.969  ?   ?   397.843   14.825 0.000000 14.82457 
1 1 1    1   10   31 o  155.227   6.9888  277.873   24.806   0.0000   0.0000  277.873   24.806  ?   ?   155.227   6.9888 0.000000 6.988841 
1 1 1    1   10   32 o  268.758   8.4694  834.323   52.116   0.0000   0.0000  834.323   52.116  ?   ?   268.758   8.4694 0.000000 8.469365 
1 1 1    1   10   33 o  141.655   7.1095  231.826   23.013   0.0000   0.0000  231.826   23.013  ?   ?   141.655   7.1095 0.000000 7.109547 
1 1 1    1   10   34 o  115.637   7.0503  154.771   18.601   0.0000   0.0000  154.771   18.601  ?   ?   115.637   7.0503 0.000000 7.050259 
1 1 1    1   10   35 o   73.010   7.6282   62.283   12.579   0.0000   0.0000   62.283   12.579  ?   ?    73.010   7.6282 0.000000 7.628158 
1 1 1    1   10   36 o  150.569   7.3455  263.099   25.278   0.0000   0.0000  263.099   25.278  ?   ?   150.569   7.3455 0.000000 7.345456 
1 1 1    1   10   37 o  165.743   7.6249  319.905   28.894   0.0000   0.0000  319.905   28.894  ?   ?   165.743   7.6249 0.000000 7.624855 
1 1 1    1   10   38 o  170.541   7.7150  339.813   30.084   0.0000   0.0000  339.813   30.084  ?   ?   170.541   7.7150 0.000000 7.715044 
1 1 1    1   10   39 o   85.949   14.550   92.940   27.647   0.0000   0.0000   92.940   27.647  ?   ?    85.949   14.550 0.000000 14.55020 
1 1 1    1   10   40 o  140.782   13.222  245.548   42.174   0.0000   0.0000  245.548   42.174  ?   ?   140.782   13.222 0.000000 13.22247 
1 1 1    1   10   41 o   64.072   9.0984   49.858   12.989   0.0000   0.0000   49.858   12.989  ?   ?    64.072   9.0984 0.000000 9.098417 
1 1 1    1   10   42 o   48.050   15.574   30.508   19.599   0.0000   0.0000   30.508   19.599  ?   ?    48.050   15.574 0.000000 15.57427 
1 1 1    1   10   43 o   58.176   16.604   47.468   23.235   0.0000   0.0000   47.468   23.235  ?   ?    58.176   16.604 0.000000 16.60431 
1 1 1    1   11    0 o  251.811   7.5756  728.048   43.681  775.864   61.454  679.222   62.100  259.771   10.340  242.959   11.180 16.81136 15.22840 
1 1 1    1   11    1 o  444.576   15.852  2276.46  161.295   0.0000   0.0000  2276.46  161.295  ?   ?   444.576   15.852 0.000000 15.85153 
1 1 1    1   11    3 o  906.158   21.065  9473.40  437.596 10473.46  618.060  8468.19  619.653  949.855   28.416  852.656   31.757 97.19897 42.61403 
1 1 1    1   11    4 o  196.636   6.6856  444.009   30.093  457.990   41.905  429.121   43.243  199.553   9.1850  193.100   9.8007 6.452530 13.43196 
1 1 1    1   11    5 o  301.829   12.042  1048.14   83.153   0.0000   0.0000  1048.14   83.153  ?   ?   301.829   12.042 0.000000 12.04180 
1 1 1    1   11    6 o  735.067   17.284  6220.09  291.254  6602.65  410.655  5832.88  413.148  755.530   23.739  709.598   25.439 45.93213 34.79490 
1 1 1    1   11    7 o  645.362   21.588  4808.60  318.936  4808.60  318.936   0.0000   0.0000  645.362   21.588  ?   ?  0.000000 21.58803 
1 1 1    1   11    8 o  1015.64   33.190 11987.56  771.716 11987.56  771.716   0.0000   0.0000  1015.64   33.190  ?   ?  0.000000 33.18959 
1 1 1    1   11    9 o  632.142   21.325  4605.98  308.593  4605.98  308.593   0.0000   0.0000  632.142   21.325  ?   ?  0.000000 21.32527 
1 1 1    1   11   19 o  327.593   13.545  1235.33  101.501   0.0000   0.0000  1235.33  101.501  ?   ?   327.593   13.545 0.000000 13.54485 
1 1 1    1   11   21 o  480.831   12.081  2660.30  133.066   0.0000   0.0000  2660.30  133.066  ?   ?   480.831   12.081 0.000000 12.08144 
1 1 1    1   11   22 o  489.606   12.315  2760.67  138.115   0.0000   0.0000  2760.67  138.115  ?   ?   489.606   12.315 0.000000 12.31515 
1 1 1    1   11   23 o  350.926   9.6395  1416.85   77.474   0.0000   0.0000  1416.85   77.474  ?   ?   350.926   9.6395 0.000000 9.639518 
1 1 1    1   11   24 f  368.422   9.9714  1562.79   84.140   0.0000   0.0000  1562.79   84.140  ?   ?   368.422   9.9714 0.000000 9.971394 
1 1 1    1   11   25 o  590.639   14.367  4034.18  194.531   0.0000   0.0000  4034.18  194.531  ?   ?   590.639   14.367 0.000000 14.36709 
1 1 1    1   11   27 o  282.714   12.965  926.815   83.800   0.0000   0.0000  926.815   83.800  ?   ?   282.714   12.965 0.000000 12.96453 
1 1 1    1   11   28 o  304.377   12.320  1074.15   85.788   0.0000   0.0000  1074.15   85.788  ?   ?   304.377   12.320 0.000000 12.32014 
1 1 1    1   11   29 o  265.328   8.3883  811.855   50.958   0.0000   0.0000  811.855   50.958  ?   ?   265.328   8.3883 0.000000 8.388338 
1 1 1    1   11   30 o  180.893   7.2364  377.233   29.948   0.0000   0.0000  377.233   29.948  ?   ?   180.893   7.2364 0.000000 7.236373 
1 1 1    1   11   31 o   99.883   8.4953  115.891   19.268   0.0000   0.0000  115.891   19.268  ?   ?    99.883   8.4953 0.000000 8.495271 
1 1 1    1   11   32 f  232.642   10.771  628.776   57.286   0.0000   0.0000  628.776   57.286  ?   ?   232.642   10.771 0.000000 10.77074 
1 1 1    1   11   33 o   62.148   7.7334   45.240   10.780   0.0000   0.0000   45.240   10.780  ?   ?    62.148   7.7334 0.000000 7.733376 
1 1 1    1   11   34 o   33.201   9.5048   13.090   7.6023   0.0000   0.0000   13.090   7.6023  ?   ?    33.201   9.5048 0.000000 9.504787 
1 1 1    1   11   35 o  130.381   7.1994  197.067   21.435   0.0000   0.0000  197.067   21.435  ?   ?   130.381   7.1994 0.000000 7.199407 
1 1 1    1   11   36 o  160.155   7.4686  297.973   27.345   0.0000   0.0000  297.973   27.345  ?   ?   160.155   7.4686 0.000000 7.468626 
1 1 1    1   11   37 o   84.073   7.4662   82.798   14.240   0.0000   0.0000   82.798   14.240  ?   ?    84.073   7.4662 0.000000 7.466239 
1 1 1    1   11   38 o   31.711   9.5445   11.991   7.5039   0.0000   0.0000   11.991   7.5039  ?   ?    31.711   9.5445 0.000000 9.544461 
1 1 1    1   11   39 o  149.458   7.7179  262.424   26.354   0.0000   0.0000  262.424   26.354  ?   ?   149.458   7.7179 0.000000 7.717939 
1 1 1    1   11   40 o   72.542   14.969   68.170   24.067   0.0000   0.0000   68.170   24.067  ?   ?    72.542   14.969 0.000000 14.96893 
1 1 1    1   11   41 o   80.599   14.772   84.777   26.288   0.0000   0.0000   84.777   26.288  ?   ?    80.599   14.772 0.000000 14.77160 
1 1 1    1   11   42 o   90.709   14.648  108.279   29.422   0.0000   0.0000  108.279   29.422  ?   ?    90.709   14.648 0.000000 14.64766 
1 1 1    1   11   43 o   18.372   8.3650  -4.1452   7.7463   0.0000   0.0000  -4.1452   7.7463  ?   ?    18.372   8.3650 0.000000 8.364974 
1 1 1    1   12    0 o  534.929   12.978  3288.56  159.153  3393.98  224.598  3182.24  225.557  542.466   18.086  525.127   18.767 17.33875 26.06335 
1 1 1    1   12    1 f  708.402   23.628  5808.61  383.182  5808.61  383.182   0.0000   0.0000  708.402   23.628  ?   ?  0.000000 23.62840 
1 1 1    1   12    2 o  483.938   16.989  2699.60  188.189   0.0000   0.0000  2699.60  188.189  ?   ?   483.938   16.989 0.000000 16.98947 
1 1 1    1   12    4 o  703.104   23.545  5718.65  378.968   0.0000   0.0000  5718.65  378.968  ?   ?   703.104   23.545 0.000000 23.54488 
1 1 1    1   12    5 o  680.297   22.693  5347.90  353.409  5347.90  353.409   0.0000   0.0000  680.297   22.693  ?   ?  0.000000 22.69280 
1 1 1    1   12    6 o  461.631   11.512  2446.68  121.824  2616.98  171.102  2271.60  173.492  476.835   15.674  444.043   17.075 32.79166 23.17832 
1 1 1    1   12    7 o  566.003   19.388  3691.34  251.199   0.0000   0.0000  3691.34  251.199  ?   ?   566.003   19.388 0.000000 19.38835 
1 1 1    1   12    8 o  965.237   22.300 10729.02  493.446 11298.79  696.438 10154.64  699.248  987.992   30.787  936.013   32.637 51.97815 44.86654 
1 1 1    1   12    9 o  499.659   17.330  2872.01  198.210  2872.01  198.210   0.0000   0.0000  499.659   17.330  ?   ?  0.000000 17.33049 
1 1 1    1   12   10 o  397.019   14.734  1812.00  133.864  1812.00  133.864   0.0000   0.0000  397.019   14.734  ?   ?  0.000000 14.73357 
1 1 1    1   12   23 o  179.141   7.1146  369.077   29.159   0.0000   0.0000  369.077   29.159  ?   ?   179.141   7.1146 0.000000 7.114571 
1 1 1    1   12   24 o  351.002   9.8301  1418.84   79.020   0.0000   0.0000  1418.84   79.020  ?   ?   351.002   9.8301 0.000000 9.830078 
1 1 1    1   12   26 o   57.036   8.5154   38.245   10.794   0.0000   0.0000   38.245   10.794  ?   ?    57.036   8.5154 0.000000 8.515430 
1 1 1    1   12   27 o  438.615   11.466  2224.24  115.192   0.0000   0.0000  2224.24  115.192  ?   ?   438.615   11.466 0.000000 11.46601 
1 1 1    1   12   28 o  408.357   16.187  1948.67  151.232   0.0000   0.0000  1948.67  151.232  ?   ?   408.357   16.187 0.000000 16.18696 
1 1 1    1   12   29 o   73.564   10.705   63.843   17.524   0.0000   0.0000   63.843   17.524  ?   ?    73.564   10.705 0.000000 10.70534 
1 1 1    1   12   30 o   40.346   7.2605   19.306   6.4683   0.0000   0.0000   19.306   6.4683  ?   ?    40.346   7.2605 0.000000 7.260455 
1 1 1    1   12   31 o  167.656   7.3107  324.370   28.031   0.0000   0.0000  324.370   28.031  ?   ?   167.656   7.3107 0.000000 7.310736 
1 1 1    1   12   32 o  255.612   8.4219  755.300   49.283   0.0000   0.0000  755.300   49.283  ?   ?   255.612   8.4219 0.000000 8.421869 
1 1 1    1   12   33 o  205.503   10.428  491.472   48.966   0.0000   0.0000  491.472   48.966  ?   ?   205.503   10.428 0.000000 10.42791 
1 1 1    1   12   34 o   77.874   9.3416   71.343   16.344   0.0000   0.0000   71.343   16.344  ?   ?    77.874   9.3416 0.000000 9.341622 
1 1 1    1   12   35 o   85.234   7.3853   84.685   14.288   0.0000   0.0000   84.685   14.288  ?   ?    85.234   7.3853 0.000000 7.385316 
1 1 1    1   12   36 o   46.205   10.589   26.044   10.976   0.0000   0.0000   26.044   10.976  ?   ?    46.205   10.589 0.000000 10.58938 
1 1 1    1   12   37 o  122.250   7.4148  174.508   20.682   0.0000   0.0000  174.508   20.682  ?   ?   122.250   7.4148 0.000000 7.414796 
1 1 1    1   12   38 o   57.437   8.3377   39.437   10.658   0.0000   0.0000   39.437   10.658  ?   ?    57.437   8.3377 0.000000 8.337749 
1 1 1    1   12   39 o   38.929   9.8557   18.719   8.8026   0.0000   0.0000   18.719   8.8026  ?   ?    38.929   9.8557 0.000000 9.855730 
1 1 1    1   12   40 o  129.126   7.6966  197.108   22.680   0.0000   0.0000  197.108   22.680  ?   ?   129.126   7.6966 0.000000 7.696583 
1 1 1    1   12   41 o   26.937   9.6414   7.7005   7.5442   0.0000   0.0000   7.7005   7.5442  ?   ?    26.937   9.6414 0.000000 9.641388 
1 1 1    1   12   42 o   28.939   10.106   9.4240   8.2469   0.0000   0.0000   9.4240   8.2469  ?   ?    28.939   10.106 0.000000 10.10564 
1 1 1    1   13    0 o  144.464   8.4439  240.283   27.842  240.283   27.842   0.0000   0.0000  144.464   8.4439  ?   ?  0.000000 8.443920 
1 1 1    1   13    1 o  179.020   6.4324  368.038   26.355  337.783   36.827  399.803   37.734  171.298   9.4142  186.447   8.8537 -15.14812 12.92342 
1 1 1    1   13    2 o  591.336   14.108  4019.23  191.246  3932.96  269.659  4106.53  271.274  583.767   20.180  596.587   19.863 -12.82019 28.31572 
1 1 1    1   13    3 o  449.587   16.009  2327.64  164.734   0.0000   0.0000  2327.64  164.734  ?   ?   449.587   16.009 0.000000 16.00896 
1 1 1    1   13    4 o  757.028   25.176  6627.92  436.314   0.0000   0.0000  6627.92  436.314  ?   ?   757.028   25.176 0.000000 25.17634 
1 1 1    1   13    5 o  1581.71   36.138 29094.59  1310.37 29534.71  1851.92 28653.31  1854.37  1581.51   51.147  1556.92   52.029 24.59229 72.95901 
1 1 1    1   13    6 o  409.803   10.498  1928.32   98.545  2088.64  138.189  1762.43  140.567  426.212   14.163  391.330   15.701 34.88196 21.14492 
1 1 1    1   13    7 o  668.136   15.766  5127.92  241.483  5271.46  340.135  4982.04  342.899  676.381   21.965  657.399   22.787 18.98206 31.65029 
1 1 1    1   13    8 o  257.647   7.6961  761.914   45.405  863.046   63.158  653.734   65.322  274.107   10.068  238.384   11.992 35.72267 15.65783 
1 1 1    1   13    9 o  543.522   13.143  3390.25  163.761  3394.48  230.518  3385.95  232.683  543.221   18.538  542.516   18.737 0.7044067 26.35802 
1 1 1    1   13   10 o  309.156   12.253  1098.35   86.665  1098.35   86.665   0.0000   0.0000  309.156   12.253  ?   ?  0.000000 12.25262 
1 1 1    1   13   25 o  180.024   7.3548  373.085   30.289   0.0000   0.0000  373.085   30.289  ?   ?   180.024   7.3548 0.000000 7.354825 
1 1 1    1   13   26 o  448.147   11.744  2321.84  120.545   0.0000   0.0000  2321.84  120.545  ?   ?   448.147   11.744 0.000000 11.74368 
1 1 1    1   13   27 o  430.080   16.029  2158.63  157.758   0.0000   0.0000  2158.63  157.758  ?   ?   430.080   16.029 0.000000 16.02891 
1 1 1    1   13   28 o  166.398   7.2491  319.176   27.586   0.0000   0.0000  319.176   27.586  ?   ?   166.398   7.2491 0.000000 7.249119 
1 1 1    1   13   29 o   50.871   7.0195   30.335   7.9682   0.0000   0.0000   30.335   7.9682  ?   ?    50.871   7.0195 0.000000 7.019526 
1 1 1    1   13   30 o   54.407   12.560   35.744   15.348   0.0000   0.0000   35.744   15.348  ?   ?    54.407   12.560 0.000000 12.55954 
1 1 1    1   13   31 o   69.619   12.093   57.901   18.601   0.0000   0.0000   57.901   18.601  ?   ?    69.619   12.093 0.000000 12.09319 
1 1 1    1   13   32 o  108.262   7.1517  135.677   17.650   0.0000   0.0000  135.677   17.650  ?   ?   108.262   7.1517 0.000000 7.151744 
1 1 1    1   13   33 o  174.986   7.6255  354.264   30.516   0.0000   0.0000  354.264   30.516  ?   ?   174.986   7.6255 0.000000 7.625465 
1 1 1    1   13   34 o   87.945   7.3346   90.000   14.653   0.0000   0.0000   90.000   14.653  ?   ?    87.945   7.3346 0.000000 7.334632 
1 1 1    1   13   35 o  118.433   9.5604  164.647   25.736   0.0000   0.0000  164.647   25.736  ?   ?   118.433   9.5604 0.000000 9.560441 
1 1 1    1   13   36 o  115.092   9.6517  156.319   25.231   0.0000   0.0000  156.319   25.231  ?   ?   115.092   9.6517 0.000000 9.651671 
1 1 1    1   13   37 o   72.741   10.081   63.547   16.360   0.0000   0.0000   63.547   16.360  ?   ?    72.741   10.081 0.000000 10.08140 
1 1 1    1   13   38 o   15.507   7.0627  -3.3658   5.5275   0.0000   0.0000  -3.3658   5.5275  ?   ?    15.507   7.0627 0.000000 7.062744 
1 1 1    1   13   39 o   60.153   8.4358   43.465   11.313   0.0000   0.0000   43.465   11.313  ?   ?    60.153   8.4358 0.000000 8.435796 
1 1 1    1   13   40 o   47.023   9.4297   27.311   9.8110   0.0000   0.0000   27.311   9.8110  ?   ?    47.023   9.4297 0.000000 9.429694 
1 1 1    1   13   41 f   33.221   9.9904   13.606   8.2242   0.0000   0.0000   13.606   8.2242  ?   ?    33.221   9.9904 0.000000 9.990414 
1 1 1    1   14    0 o  141.003   8.3762  228.890   26.953  228.890   26.953   0.0000   0.0000  141.003   8.3762  ?   ?  0.000000 8.376169 
1 1 1    1   14    1 o  240.369   7.3534  663.299   40.472  643.661   56.639  683.787   57.852  236.586   10.469  243.870   10.372 -7.284012 14.73676 
1 1 1    1   14    2 o  411.789   14.939  1951.09  140.790   0.0000   0.0000  1951.09  140.790  ?   ?   411.789   14.939 0.000000 14.93886 
1 1 1    1   14    3 o  414.207   10.551  1970.13  100.108  2059.41  140.689  1878.57  142.475  423.155   14.525  404.038   15.410 19.11646 21.17657 
1 1 1    1   14    4 o  1242.39   28.372 17830.84  808.069 18140.08  1141.67 17520.40  1143.89  1247.74   39.965  1225.82   40.763 21.92053 57.08604 
1 1 1    1   14    5 o  456.168   16.193  2393.70  169.072   0.0000   0.0000  2393.70  169.072  ?   ?   456.168   16.193 0.000000 16.19340 
1 1 1    1   14    6 o  916.169   30.041  9701.00  630.081   0.0000   0.0000  9701.00  630.081  ?   ?   916.169   30.041 0.000000 30.04065 
1 1 1    1   14    7 o  444.888   11.087  2270.72  113.071  2253.17  158.607  2288.85  161.239  442.693   15.653  446.176   15.789 -3.483490 22.23306 
1 1 1    1   14    8 o  429.857   10.870  2121.04  107.025  2233.35  150.130  2004.98  152.614  440.824   14.877  417.563   15.973 23.26163 21.82794 
1 1 1    1   14    9 o  422.439   10.760  2048.41  104.117  2202.17  146.223  1890.28  148.285  437.763   14.591  405.432   15.986 32.33011 21.64347 
1 1 1    1   14   10 o  392.209   14.369  1768.06  128.979  1768.06  128.979   0.0000   0.0000  392.209   14.369  ?   ?  0.000000 14.36932 
1 1 1    1   14   11 o  948.052   31.118 10384.49  675.391 10384.49  675.391   0.0000   0.0000  948.052   31.118  ?   ?  0.000000 31.11808 
1 1 1    1   14   28 o  273.069   12.207  866.096   76.221   0.0000   0.0000  866.096   76.221  ?   ?   273.069   12.207 0.000000 12.20676 
1 1 1    1   14   29 f  180.973   11.326  380.806   46.752   0.0000   0.0000  380.806   46.752  ?   ?   180.973   11.326 0.000000 11.32577 
1 1 1    1   14   30 o  167.838   7.4681  325.166   28.662   0.0000   0.0000  325.166   28.662  ?   ?   167.838   7.4681 0.000000 7.468074 
1 1 1    1   14   31 o  101.772   9.4310  120.818   21.753   0.0000   0.0000  120.818   21.753  ?   ?   101.772   9.4310 0.000000 9.431009 
1 1 1    1   14   32 o  263.908   8.8522  806.478   53.479   0.0000   0.0000  806.478   53.479  ?   ?   263.908   8.8522 0.000000 8.852197 
1 1 1    1   14   33 f  168.211   11.616  331.939   44.518   0.0000   0.0000  331.939   44.518  ?   ?   168.211   11.616 0.000000 11.61607 
1 1 1    1   14   35 o  199.763   12.356  474.187   56.309   0.0000   0.0000  474.187   56.309  ?   ?   199.763   12.356 0.000000 12.35646 
1 1 1    1   14   36 o  123.561   7.4130  178.181   20.901   0.0000   0.0000  178.181   20.901  ?   ?   123.561   7.4130 0.000000 7.412971 
1 1 1    1   14   37 o   50.874   8.3003   31.054   9.3468   0.0000   0.0000   31.054   9.3468  ?   ?    50.874   8.3003 0.000000 8.300336 
1 1 1    1   14   39 o  102.498   9.9809  126.869   23.156   0.0000   0.0000  126.869   23.156  ?   ?   102.498   9.9809 0.000000 9.980925 
1 1 1    1   14   40 o   55.273   10.795   38.256   13.187   0.0000   0.0000   38.256   13.187  ?   ?    55.273   10.795 0.000000 10.79477 
1 1 1    1   15    0 o  221.308   9.9102  563.038   50.150  563.038   50.150   0.0000   0.0000  221.308   9.9102  ?   ?  0.000000 9.910197 
1 1 1    1   15    2 o  491.750   12.052  2775.35  135.859  2757.82  191.262  2793.20  193.018  489.583   17.067  492.712   17.115 -3.128906 24.17033 
1 1 1    1   15    3 o  350.285   9.2953  1408.42   74.576  1422.42  104.581  1393.95  106.376  351.785   12.990  348.214   13.351 3.570374 18.62772 
1 1 1    1   15    4 o  281.691   8.0353  910.731   51.836  902.719   72.378  919.168   74.273  280.267   11.288  282.801   11.480 -2.533295 16.10039 
1 1 1    1   15    5 o  1017.31   23.302 11910.16  543.434 11990.38  767.273 11829.41  769.797  1018.19   32.915  1011.23   33.252 6.957642 46.78754 
1 1 1    1   15    6 o  693.769   23.178  5544.04  368.118   0.0000   0.0000  5544.04  368.118  ?   ?   693.769   23.178 0.000000 23.17840 
1 1 1    1   15    7 o  564.282   19.316  3663.35  249.499   0.0000   0.0000  3663.35  249.499  ?   ?   564.282   19.316 0.000000 19.31589 
1 1 1    1   15    8 o  498.206   12.217  2847.94  139.527  2945.91  196.055  2747.40  198.611  506.185   16.919  488.734   17.756 17.45016 24.52647 
1 1 1    1   15    9 o  479.441   16.876  2643.29  185.194   0.0000   0.0000  2643.29  185.194  ?   ?   479.441   16.876 0.000000 16.87605 
1 1 1    1   15   10 o  290.985   11.663  973.060   77.644  973.060   77.644   0.0000   0.0000  290.985   11.663  ?   ?  0.000000 11.66330 
1 1 1    1   15   11 o  646.279   21.826  4810.79  322.907  4810.79  322.907   0.0000   0.0000  646.279   21.826  ?   ?  0.000000 21.82636 
1 1 1    1   15   32 f   53.523   11.853   34.701   14.159   0.0000   0.0000   34.701   14.159  ?   ?    53.523   11.853 0.000000 11.85281 
1 1 1    1   15   33 o   34.042   11.499   12.696   10.652   0.0000   0.0000   12.696   10.652  ?   ?    34.042   11.499 0.000000 11.49874 
1 1 1    1   15   35 o   58.622   7.8713   40.660   10.311   0.0000   0.0000   40.660   10.311  ?   ?    58.622   7.8713 0.000000 7.871264 
1 1 1    1   15   36 o   85.527   11.889   88.728   22.681   0.0000   0.0000   88.728   22.681  ?   ?    85.527   11.889 0.000000 11.88901 
1 1 1    1   15   38 o   38.198   10.635   18.039   9.6543   0.0000   0.0000   18.039   9.6543  ?   ?    38.198   10.635 0.000000 10.63465 
1 1 1    1   15   39 o   41.766   8.9485   21.502   8.3101   0.0000   0.0000   21.502   8.3101  ?   ?    41.766   8.9485 0.000000 8.948455 
1 1 1    1   15   40 o   86.589   7.8048   89.553   15.326   0.0000   0.0000   89.553   15.326  ?   ?    86.589   7.8048 0.000000 7.804762 
1 1 1    1   16    0 o  840.761   27.677  8159.87  532.716   0.0000   0.0000  8159.87  532.716  ?   ?   840.761   27.677 0.000000 27.67684 
1 1 1    1   16    1 o  730.099   24.168  6143.90  403.948  6143.90  403.948   0.0000   0.0000  730.099   24.168  ?   ?  0.000000 24.16815 
1 1 1    1   16    2 o  731.971   24.216  6174.89  405.785  6174.89  405.785   0.0000   0.0000  731.971   24.216  ?   ?  0.000000 24.21595 
1 1 1    1   16    3 o  1174.97   26.908 15907.79  724.786 16819.07  1023.93 14992.70  1026.07  1204.74   37.119  1136.59   39.440 68.15613 54.16012 
1 1 1    1   16    4 o  557.593   13.457  3568.30  172.016  3742.53  242.140  3390.78  244.411  570.417   18.542  542.798   19.674 27.61902 27.03485 
1 1 1    1   16    5 o  540.791   13.051  3356.19  161.800  3355.59  227.605  3356.80  230.055  540.113   18.409  540.190   18.605 -0.7714844E-01 26.17344 
1 1 1    1   16    6 o  453.433   11.394  2360.28  118.345  2605.52  166.127  2107.59  168.630  476.145   15.239  428.016   17.221 48.12936 22.99574 
1 1 1    1   16    7 o  1086.03   35.362 13653.76  879.228   0.0000   0.0000 13653.76  879.228  ?   ?   1086.03   35.362 0.000000 35.36230 
1 1 1    1   16    8 o  1099.02   35.785 13989.33  900.374   0.0000   0.0000 13989.33  900.374  ?   ?   1099.02   35.785 0.000000 35.78479 
1 1 1    1   16    9 o   79.978   7.5810   74.008   13.733   74.008   13.733   0.0000   0.0000   79.978   7.5810  ?   ?  0.000000 7.580973 
1 1 1    1   16   10 o  883.719   28.973  9022.32  586.168  9022.32  586.168   0.0000   0.0000  883.719   28.973  ?   ?  0.000000 28.97320 
1 1 1    1   16   11 o  498.701   12.336  2854.50  141.031  3089.45  199.045  2617.64  199.855  518.256   16.776  476.830   18.317 41.42596 24.83836 
1 1 1    1   16   12 o  899.728   29.703  9368.32  611.804  9368.32  611.804   0.0000   0.0000  899.728   29.703  ?   ?  0.000000 29.70280 
1 1 1    1   16   38 o   78.853   11.891   77.091   20.827   0.0000   0.0000   77.091   20.827  ?   ?    78.853   11.891 0.000000 11.89094 
1 1 1    1   17    0 o  430.642   10.866  2128.88  107.186  2191.25  150.806  2065.21  152.375  436.609   15.090  423.799   15.711 12.80963 21.78388 
1 1 1    1   17    1 o  592.013   14.209  4023.17  192.836  4376.00  271.834  3665.76  273.596  616.752   19.250  564.206   21.191 52.54669 28.62869 
1 1 1    1   17    2 o  556.570   13.418  3555.28  171.199  3674.21  241.146  3434.42  243.090  565.157   18.638  546.296   19.442 18.86102 26.93259 
1 1 1    1   17    3 o  193.601   9.2403  430.859   40.892  430.859   40.892   0.0000   0.0000  193.601   9.2403  ?   ?  0.000000 9.240336 
1 1 1    1   17    4 o  379.443   9.8443  1652.56   85.558  1659.93  119.912  1644.92  122.114  380.038   13.787  378.290   14.106 1.747467 19.72430 
1 1 1    1   17    5 o  1012.39   23.184 11794.55  538.080 11826.08  759.645 11762.81  762.281  1011.23   32.812  1008.47   33.017 2.767090 46.54864 
1 1 1    1   17    6 o  754.059   17.619  6532.74  304.561  6753.71  429.348  6308.94  432.094  765.486   24.498  739.649   25.521 25.83673 35.37653 
1 1 1    1   17    7 o  896.334   20.607  9239.45  423.440  9120.45  597.393  9359.61  600.287  888.556   29.368  900.200   29.127 -11.64380 41.36240 
1 1 1    1   17    8 o  327.665   12.721  1234.11   95.376   0.0000   0.0000  1234.11   95.376  ?   ?   327.665   12.721 0.000000 12.72138 
1 1 1    1   17    9 o  322.741   12.610  1197.39   93.117   0.0000   0.0000  1197.39   93.117  ?   ?   322.741   12.610 0.000000 12.60994 
1 1 1    1   17   10 o  616.270   14.745  4362.06  208.313  4715.62  293.732  4004.29  295.475  639.899   20.048  589.334   21.909 50.56451 29.69720 
1 1 1    1   17   11 o  629.015   14.977  4545.62  215.968  4512.26  305.020  4579.15  305.831  625.608   21.299  630.251   21.198 -4.642700 30.04978 
1 1 1    1   17   12 o  459.961   16.483  2435.66  173.520  2435.66  173.520   0.0000   0.0000  459.961   16.483  ?   ?  0.000000 16.48281 
1 1 1    1   18    0 o  150.829   6.1206  261.263   21.119  270.987   29.298  250.744   30.471  153.491   8.3578  147.581   9.0499 5.909271 12.31884 
1 1 1    1   18    1 o  406.118   10.393  1893.29   96.678  1967.89  135.849  1816.72  137.614  413.776   14.343  397.482   15.130 16.29410 20.84825 
1 1 1    1   18    2 o  210.816   6.9251  510.159   33.423  542.528   46.532  475.660   48.038  217.284   9.3636  203.365   10.338 13.91898 13.94810 
1 1 1    1   18    3 o  1069.40   24.515 13169.89  601.006 13578.35  848.774 12759.15  851.133  1082.94   34.232  1049.36   35.432 33.58472 49.26744 
1 1 1    1   18    4 o  368.234   13.513  1558.57  113.880  1558.57  113.880   0.0000   0.0000  368.234   13.513  ?   ?  0.000000 13.51334 
1 1 1    1   18    5 o  1132.65   25.833 14784.76  670.764 14712.54  947.253 14857.39  949.961  1126.19   36.740  1131.76   36.663 -5.563965 51.90342 
1 1 1    1   18    6 o  733.142   24.231  6198.08  406.688  6198.08  406.688   0.0000   0.0000  733.142   24.231  ?   ?  0.000000 24.23097 
1 1 1    1   18    7 o  726.513   16.908  6065.23  281.599  5863.23  396.819  6270.15  399.678  712.950   24.315  737.422   23.673 -24.47235 33.93572 
1 1 1    1   18    8 o  774.062   18.128  6888.97  321.681  7352.74  453.603  6419.75  456.262  798.245   24.818  745.424   26.743 52.82190 36.48484 
1 1 1    1   18    9 o   81.441   8.1678   76.840   15.044   0.0000   0.0000   76.840   15.044  ?   ?    81.441   8.1678 0.000000 8.167825 
1 1 1    1   18   10 o  1063.63   34.831 13155.55  848.156   0.0000   0.0000 13155.55  848.156  ?   ?   1063.63   34.831 0.000000 34.83144 
1 1 1    1   18   11 o  447.915   11.289  2304.73  115.822  2379.46  163.297  2229.07  164.300  454.661   15.691  439.965   16.318 14.69656 22.63813 
1 1 1    1   18   12 o  565.073   13.720  3669.74  177.732  4079.93  251.283  3259.09  251.420  594.898   18.448  531.227   20.685 63.67126 27.71618 
1 1 1    1   18   13 o  487.462   17.399  2740.82  194.116  2740.82  194.116   0.0000   0.0000  487.462   17.399  ?   ?  0.000000 17.39877 
1 1 1    1   19    0 o  1013.09   23.262 11818.55  540.243 12138.92  763.068 11496.57  764.973  1023.99   32.548  996.190   33.545 27.79663 46.73984 
1 1 1    1   19    1 o  274.375   7.9587  864.086   50.006  912.160   69.939  813.805   71.527  281.749   10.849  266.040   11.757 15.70840 15.99744 
1 1 1    1   19    2 o  534.072   13.016  3274.19  159.365  3565.50  224.329  2977.38  226.436  556.711   17.600  508.462   19.462 48.24921 26.23968 
1 1 1    1   19    3 o  440.995   11.045  2232.92  111.573  2220.30  156.681  2245.90  158.920  439.379   15.580  441.894   15.713 -2.515289 22.12750 
1 1 1    1   19    4 o  1231.59   28.062 17509.17  792.284 17463.79  1119.15 17554.77  1121.77  1224.99   39.906  1228.18   39.895 -3.195068 56.42791 
1 1 1    1   19    5 o  380.987   13.857  1668.92  120.821  1668.92  120.821   0.0000   0.0000  380.987   13.857  ?   ?  0.000000 13.85661 
1 1 1    1   19    6 o  374.796   9.7884  1612.73   84.030  1682.09  117.600  1540.36  120.113  382.509   13.432  365.940   14.346 16.56952 19.65252 
1 1 1    1   19    7 f  546.559   13.300  3430.37  166.643  3731.04  234.320  3122.68  237.042  569.295   17.977  520.503   19.902 48.79224 26.81929 
1 1 1    1   19    8 o  550.804   13.406  3484.47  169.275  3841.46  238.136  3119.87  240.664  577.587   18.007  520.137   20.222 57.44965 27.07724 
1 1 1    1   19    9 o  884.434   20.602  9012.41  417.699  9822.27  589.534  8196.03  591.905  920.913   27.957  840.221   30.782 80.69202 41.58276 
1 1 1    1   19   10 o  892.315   29.457  9243.99  601.741   0.0000   0.0000  9243.99  601.741  ?   ?   892.315   29.457 0.000000 29.45693 
1 1 1    1   19   11 o  346.731   13.292  1383.82  105.457   0.0000   0.0000  1383.82  105.457  ?   ?   346.731   13.292 0.000000 13.29202 
1 1 1    1   19   12 o  464.515   16.543  2488.63  175.877  2488.63  175.877   0.0000   0.0000  464.515   16.543  ?   ?  0.000000 16.54265 
1 1 1    1   19   13 o  628.593   15.102  4550.87  217.626  4654.49  308.069  4447.66  307.470  633.883   21.230  619.482   21.684 14.40045 30.34677 
1 1 1    1   19   14 o  371.662   14.543  1593.86  123.671  1593.86  123.671   0.0000   0.0000  371.662   14.543  ?   ?  0.000000 14.54315 
1 1 1    1   20    0 o  434.570   10.904  2168.52  108.540  2076.65  152.565  2262.69  154.449  424.846   15.692  443.541   15.212 -18.69543 21.85512 
1 1 1    1   20    1 o  662.901   15.599  5049.02  237.055  4942.90  334.158  5156.54  336.345  654.707   22.297  668.781   21.968 -14.07385 31.30076 
1 1 1    1   20    2 o  1089.81   24.821 13697.58  620.114 13075.34  875.771 14323.24  878.182  1060.57   36.073  1110.72   34.531 -50.15417 49.93655 
1 1 1    1   20    3 o  361.730   9.5214  1502.26   78.888  1516.29  110.469  1487.65  112.692  363.139   13.292  359.654   13.693 3.484589 19.08370 
1 1 1    1   20    4 o  177.475   6.4669  361.672   26.267  373.084   36.336  349.182   38.014  180.123   8.8267  174.193   9.5562 5.930328 13.00888 
1 1 1    1   20    5 o  301.422   8.4573  1043.06   58.382  1130.08   81.440  951.063   83.735  313.562   11.348  287.510   12.736 26.05209 17.05853 
1 1 1    1   20    6 o  180.405   8.9800  374.326   37.022  374.326   37.022   0.0000   0.0000  180.405   8.9800  ?   ?  0.000000 8.980033 
1 1 1    1   20    7 o  702.769   16.710  5681.04  269.204  6388.68  379.340  4963.07  382.098  743.910   22.269  654.845   25.502 89.06500 33.85613 
1 1 1    1   20    8 o  427.900   10.815  2103.45  106.000  2133.15  148.709  2072.78  151.133  430.456   15.093  424.254   15.566 6.201324 21.68180 
1 1 1    1   20    9 o  497.303   12.254  2841.29  139.703  3011.76  196.460  2666.93  198.698  511.214   16.787  480.817   18.059 30.39679 24.65573 
1 1 1    1   20   10 o  601.293   14.449  4159.42  199.174  4465.78  280.749  3849.00  282.608  621.757   19.722  576.773   21.411 44.98425 29.10978 
1 1 1    1   20   11 o  383.399   14.280  1694.13  125.289   0.0000   0.0000  1694.13  125.289  ?   ?   383.399   14.280 0.000000 14.27983 
1 1 1    1   20   12 o  253.605   7.7644  738.910   45.087  789.936   63.637  687.476   63.891  261.967   10.618  244.271   11.441 17.69623 15.60945 
1 1 1    1   20   13 o  635.108   21.762  4685.87  316.375  4685.87  316.375   0.0000   0.0000  635.108   21.762  ?   ?  0.000000 21.76195 
1 1 1    1   20   14 o  241.747   11.142  673.734   61.581  673.734   61.581   0.0000   0.0000  241.747   11.142  ?   ?  0.000000 11.14192 
1 1 1    1   20   15 o  256.023   12.015  756.564   70.322  756.564   70.322   0.0000   0.0000  256.023   12.015  ?   ?  0.000000 12.01504 
1 1 1    1   21    0 o  205.685   9.9008  486.606   46.547   0.0000   0.0000  486.606   46.547  ?   ?   205.685   9.9008 0.000000 9.900840 
1 1 1    1   21    1 o  798.952   18.586  7346.88  340.416  7471.83  480.297  7220.76  482.552  803.697   26.103  789.901   26.687 13.79535 37.33049 
1 1 1    1   21    2 o  220.108   7.0552  556.226   35.554  545.829   49.385  567.413   51.227  217.864   9.9140  222.126   10.086 -4.262268 14.14283 
1 1 1    1   21    3 o  585.239   14.133  3935.72  189.612  4345.59  266.970  3518.50  269.349  614.052   18.988  552.067   21.323 61.98553 28.55175 
1 1 1    1   21    4 o  560.704   13.523  3612.23  173.828  3719.50  244.560  3502.70  247.120  568.028   18.807  551.072   19.593 16.95599 27.15822 
1 1 1    1   21    5 o  221.044   7.0636  561.007   35.747  555.761   49.560  566.695   51.610  219.828   9.8596  221.960   10.170 -2.132797 14.16474 
1 1 1    1   21    6 o  371.458   9.7836  1584.92   83.239  1734.47  116.477  1428.82  119.000  388.284   13.104  352.186   14.772 36.09787 19.74683 
1 1 1    1   21    7 o  303.232   11.798  1057.92   81.857  1057.92   81.857   0.0000   0.0000  303.232   11.798  ?   ?  0.000000 11.79806 
1 1 1    1   21    8 o   81.926   7.8130   77.716   14.496   77.716   14.496   0.0000   0.0000   81.926   7.8130  ?   ?  0.000000 7.813029 
1 1 1    1   21    9 f  175.507   6.4357  353.839   25.850  363.084   35.795  343.762   37.370  177.622   8.8182  172.764   9.4720 4.857895 12.94137 
1 1 1    1   21   10 o  328.273   8.9725  1238.38   67.459  1304.68   94.608  1169.80   96.214  336.582   12.282  318.565   13.203 18.01733 18.03260 
1 1 1    1   21   11 o  397.904   10.330  1820.92   94.150  1982.17  132.629  1657.13  133.674  414.590   13.975  378.776   15.427 35.81418 20.81528 
1 1 1    1   21   12 o  396.431   14.680  1814.82  133.184   0.0000   0.0000  1814.82  133.184  ?   ?   396.431   14.680 0.000000 14.68030 
1 1 1    1   21   13 o  230.836   7.5016  612.501   39.644  647.001   56.172  578.261   55.960  236.957   10.366  223.922   10.934 13.03542 15.06693 
1 1 1    1   21   14 f  510.298   18.180  3023.07  212.334  3023.07  212.334   0.0000   0.0000  510.298   18.180  ?   ?  0.000000 18.17988 
1 1 1    1   21   15 o  264.359   8.4460  804.080   51.119  804.080   51.119   0.0000   0.0000  264.359   8.4460  ?   ?  0.000000 8.445981 
1 1 1    1   22    0 f  523.782   18.181  3163.78  217.979   0.0000   0.0000  3163.78  217.979  ?   ?   523.782   18.181 0.000000 18.18125 
1 1 1    1   22    1 o  364.354   13.705  1528.09  114.268   0.0000   0.0000  1528.09  114.268  ?   ?   364.354   13.705 0.000000 13.70493 
1 1 1    1   22    2 o  301.864   8.5028  1046.45   58.781  1164.10   82.269  923.757   84.017  318.171   11.297  283.223   12.975 34.94751 17.20361 
1 1 1    1   22    3 o  442.496   11.198  2250.30  113.502  2473.39  159.435  2021.06  161.618  463.445   15.027  418.615   16.876 44.82974 22.59633 
1 1 1    1   22    4 o  499.419   17.266  2876.77  197.378  2876.77  197.378   0.0000   0.0000  499.419   17.266  ?   ?  0.000000 17.26586 
1 1 1    1   22    5 o  509.703   12.504  2986.34  146.109  3142.00  205.316  2826.63  207.968  521.883   17.185  494.740   18.369 27.14288 25.15390 
1 1 1    1   22    6 o  574.460   13.759  3796.71  181.200  3723.29  254.850  3871.78  257.684  567.458   19.620  578.719   19.451 -11.26099 27.62769 
1 1 1    1   22    7 o  293.718   11.567  993.222   77.729  993.222   77.729   0.0000   0.0000  293.718   11.567  ?   ?  0.000000 11.56659 
1 1 1    1   22    8 o  333.296   12.622  1279.88   96.268  1279.88   96.268   0.0000   0.0000  333.296   12.622  ?   ?  0.000000 12.62233 
1 1 1    1   22    9 o  122.096   5.8485  171.415   16.322  191.135   22.530  149.633   23.679  128.808   7.6646  113.767   9.1566 15.04066 11.94106 
1 1 1    1   22   10 o  156.447   6.2867  281.311   22.501  326.424   31.342  233.330   32.323  168.401   8.1428  142.128   9.9840 26.27315 12.88357 
1 1 1    1   22   11 o  346.169   9.3290  1378.28   73.965  1414.41  104.085  1341.42  105.127  350.121   12.990  340.867   13.480 9.253662 18.72062 
1 1 1    1   22   12 o  485.463   17.183  2732.05  190.925  2732.05  190.925   0.0000   0.0000  485.463   17.183  ?   ?  0.000000 17.18275 
1 1 1    1   22   13 o   42.942   8.7306   21.965   8.3015   0.0000   0.0000   21.965   8.3015  ?   ?    42.942   8.7306 0.000000 8.730597 
1 1 1    1   22   14 o  177.831   6.8462  363.713   27.858  433.423   39.719  296.218   39.083  193.932   8.9583  160.027   10.715 33.90451 13.96661 
1 1 1    1   22   15 o  414.782   15.589  1996.19  147.967  1996.19  147.967   0.0000   0.0000  414.782   15.589  ?   ?  0.000000 15.58909 
1 1 1    1   22   16 o  369.896   14.893  1587.57  126.032  1587.57  126.032   0.0000   0.0000  369.896   14.893  ?   ?  0.000000 14.89326 
1 1 1    1   23    0 o  137.032   5.9940  215.799   18.784  209.662   25.911  222.598   27.271  134.891   8.4212  138.990   8.6009 -4.099579 12.03711 
1 1 1    1   23    1 o  143.551   6.2182  236.827   20.415  269.214   28.614  203.250   29.135  152.934   8.1914  132.691   9.6437 20.24318 12.65304 
1 1 1    1   23    2 o  159.638   9.1055  293.555   33.184   0.0000   0.0000  293.555   33.184  ?   ?   159.638   9.1055 0.000000 9.105462 
1 1 1    1   23    3 o  785.291   26.232  7180.73  471.569   0.0000   0.0000  7180.73  471.569  ?   ?   785.291   26.232 0.000000 26.23163 
1 1 1    1   23    4 o  416.607   10.645  1995.81  101.578  2098.79  142.473  1889.34  144.863  426.634   14.589  404.575   15.649 22.05844 21.39419 
1 1 1    1   23    5 o  410.620   10.467  1938.96   98.450  1924.45  137.901  1954.05  140.598  408.421   14.753  411.523   14.928 -3.101501 20.98792 
1 1 1    1   23    6 o  110.313   5.8266  139.994   14.682  171.300   20.161  104.637   21.425  121.952   7.2439   94.902   9.9981 27.05003 12.34653 
1 1 1    1   23    7 o  248.759   7.5386  711.056   42.940  730.011   59.696  690.732   61.813  251.782   10.365  244.825   11.042 6.956894 15.14424 
1 1 1    1   23    8 o  342.107   9.2025  1345.85   72.106  1406.59  100.882  1282.40  103.101  349.258   12.621  333.312   13.521 15.94595 18.49602 
1 1 1    1   23    9 o  314.600   12.193  1141.55   87.768  1141.55   87.768   0.0000   0.0000  314.600   12.193  ?   ?  0.000000 12.19269 
1 1 1    1   23   10 o   85.802   5.7284   84.857   11.203   96.622   15.687   72.611   16.004   91.413   7.5533   78.974   9.0004 12.43884 11.74987 
1 1 1    1   23   11 o  178.048   6.5820  364.452   26.819  383.927   37.594  344.270   38.271  182.518   9.0127  172.732   9.7040 9.785889 13.24373 
1 1 1    1   23   12 o  442.689   15.967  2272.47  161.778  2272.47  161.778   0.0000   0.0000  442.689   15.967  ?   ?  0.000000 15.96743 
1 1 1    1   23   13 o  118.681   6.0780  162.131   16.481  197.460   23.351  127.062   23.265  130.844   7.8206  104.612   9.8159 26.23239 12.55046 
1 1 1    1   23   15 o  393.368   14.992  1796.39  134.951  1796.39  134.951   0.0000   0.0000  393.368   14.992  ?   ?  0.000000 14.99249 
1 1 1    1   24    0 o  135.275   6.1057  210.381   18.886  193.054   26.510  228.234   26.910  129.332   8.9976  140.733   8.3791 -11.40033 12.29497 
1 1 1    1   24    1 f  449.622   11.408  2326.66  117.492  2675.71  165.173  1969.15  167.163  481.497   14.982  412.401   17.723 69.09628 23.20702 
1 1 1    1   24    2 o  602.174   14.453  4179.86  199.517  4344.47  280.955  4012.41  283.379  612.009   20.052  587.770   21.065 24.23956 29.08334 
1 1 1    1   24    3 o   56.016   9.4183   37.036   11.666   0.0000   0.0000   37.036   11.666  ?   ?    56.016   9.4183 0.000000 9.418253 
1 1 1    1   24    4 o  114.051   8.5952  150.262   22.307   0.0000   0.0000  150.262   22.307  ?   ?   114.051   8.5952 0.000000 8.595222 
1 1 1    1   24    5 o  165.569   6.4031  315.079   24.258  339.989   33.687  288.251   34.960  171.819   8.5795  158.059   9.6949 13.76038 12.94599 
1 1 1    1   24    6 o  519.779   12.711  3112.93  151.458  3189.05  212.849  3034.86  215.564  524.520   17.727  511.442   18.416 13.07825 25.56141 
1 1 1    1   24    7 o  175.033   6.4571  352.140   25.865  374.400   35.740  327.663   37.478  180.292   8.6727  168.522   9.7427 11.76985 13.04365 
1 1 1    1   24    8 o   91.002   5.6186   95.393   11.664   89.749   15.969  101.849   17.078   88.024   8.0010   93.814   8.0177 -5.790115 11.32690 
1 1 1    1   24    9 f  227.505   7.2139  595.063   37.576  591.456   52.308  598.908   54.014  226.487   10.100  227.876   10.367 -1.389282 14.47351 
1 1 1    1   24   10 o  136.917   8.4572  216.327   26.416  216.327   26.416   0.0000   0.0000  136.917   8.4572  ?   ?  0.000000 8.457238 
1 1 1    1   24   11 f  110.908   5.9112  141.610   14.975  176.638   21.031  105.587   21.328  123.764   7.4469   95.263   9.9108 28.50099 12.39681 
1 1 1    1   24   12 o  406.500   10.533  1905.25   98.072  1888.49  138.445  1922.14  138.947  403.492   14.993  407.101   14.914 -3.608765 21.14747 
1 1 1    1   24   13 o  251.971   7.7925  730.649   44.958  747.565   63.625  713.781   63.536  254.386   10.936  248.517   11.181 5.869461 15.63982 
1 1 1    1   24   15 o  237.986   11.144  655.322   60.630  655.322   60.630   0.0000   0.0000  237.986   11.144  ?   ?  0.000000 11.14408 
1 1 1    1   25    0 o  394.312   10.253  1789.61   92.599  1931.82  129.875  1642.57  132.063  408.994   13.872  376.778   15.322 32.21524 20.66837 
1 1 1    1   25    1 o  283.203   8.2014  922.164   53.190  1037.28   74.366  801.592   76.108  300.039   10.830  263.443   12.639 36.59628 16.64396 
1 1 1    1   25    2 o  454.762   11.518  2382.81  119.977  2704.53  168.595  2052.73  170.772  483.590   15.227  420.550   17.753 63.04001 23.38877 
1 1 1    1   25    3 o  481.290   12.015  2668.66  132.562  2941.43  186.292  2388.88  188.674  504.008   16.144  453.528   18.184 50.47964 24.31654 
1 1 1    1   25    4 o  179.614   9.4835  372.023   38.910   0.0000   0.0000  372.023   38.910  ?   ?   179.614   9.4835 0.000000 9.483460 
1 1 1    1   25    5 o  339.126   13.119  1328.79  101.799   0.0000   0.0000  1328.79  101.799  ?   ?   339.126   13.119 0.000000 13.11903 
1 1 1    1   25    6 f  121.136   5.9873  168.843   16.575  188.160   23.079  148.268   23.819  127.721   7.9215  113.167   9.2623 14.55401 12.18770 
1 1 1    1   25    7 o  402.520   10.430  1866.76   96.162  2048.89  134.847  1678.29  137.171  420.855   13.996  380.373   15.765 40.48181 21.08155 
1 1 1    1   25    8 o  184.502   6.5890  391.424   27.824  422.736   38.577  357.472   40.170  191.518   8.8101  175.933   10.001 15.58498 13.32815 
1 1 1    1   25    9 o  209.681   6.9666  505.635   33.441  530.870   46.530  478.676   48.093  214.556   9.4834  203.594   10.338 10.96129 14.02900 
1 1 1    1   25   10 o  310.916   8.6875  1112.97   61.860  1173.87   86.757  1049.99   88.229  318.705   11.895  301.196   12.807 17.50925 17.47931 
1 1 1    1   25   11 o  471.883   16.784  2592.29  181.269  2592.29  181.269   0.0000   0.0000  471.883   16.784  ?   ?  0.000000 16.78352 
1 1 1    1   25   12 o   40.009   6.1716   18.814   5.4787   24.097   7.6975   13.389   7.7995   45.152   7.7133   33.695   9.6212 11.45707 12.33140 
1 1 1    1   25   13 o  413.603   15.291  1990.11  144.738  1990.11  144.738   0.0000   0.0000  413.603   15.291  ?   ?  0.000000 15.29139 
1 1 1    1   25   14 o  385.666   14.666  1730.45  129.432  1730.45  129.432   0.0000   0.0000  385.666   14.666  ?   ?  0.000000 14.66638 
1 1 1    1   25   16 o  321.922   9.4724  1196.69   69.829  1196.69   69.829   0.0000   0.0000  321.922   9.4724  ?   ?  0.000000 9.472438 
1 1 1    1   25   17 o  157.479   10.735  288.104   38.524  288.104   38.524   0.0000   0.0000  157.479   10.735  ?   ?  0.000000 10.73520 
1 1 1    1   26    0 o  128.622   8.5707  191.039   25.127  191.039   25.127   0.0000   0.0000  128.622   8.5707  ?   ?  0.000000 8.570703 
1 1 1    1   26    1 o  230.272   7.3311  609.763   38.650  655.072   53.671  560.951   55.706  238.380   9.8424  220.387   11.061 17.99278 14.80629 
1 1 1    1   26    2 o   72.682   6.7419   61.187   11.105   76.629   15.250   43.753   16.204   81.226   8.3069   60.539   12.099 20.68623 14.67623 
1 1 1    1   26    3 o  227.375   7.2793  594.552   37.894  679.254   52.769  504.363   54.451  242.778   9.4996  208.873   11.415 33.90436 14.85088 
1 1 1    1   26    4 o  311.547   8.6609  1117.10   61.797  1159.32   86.315  1072.70   88.513  316.815   11.906  304.569   12.705 12.24557 17.41167 
1 1 1    1   26    5 o  106.558   8.5402  131.413   20.687   0.0000   0.0000  131.413   20.687  ?   ?   106.558   8.5402 0.000000 8.540207 
1 1 1    1   26    6 o  189.634   9.6612  415.085   41.862   0.0000   0.0000  415.085   41.862  ?   ?   189.634   9.6612 0.000000 9.661238 
1 1 1    1   26    7 o  128.791   6.0275  190.880   17.746  218.299   24.760  161.916   25.448  137.569   7.8842  118.218   9.4694 19.35131 12.32193 
1 1 1    1   26    8 o  330.114   9.0183  1255.23   68.183  1333.74   95.407  1173.27   97.479  339.590   12.276  318.203   13.393 21.38638 18.16756 
1 1 1    1   26    9 o  207.604   6.9234  495.826   32.904  478.368   45.772  514.495   47.333  203.529   9.8394  211.096   9.8078 -7.567215 13.89264 
1 1 1    1   26   10 o  160.624   6.3525  296.856   23.345  320.143   32.559  272.218   33.491  166.565   8.5556  153.421   9.5699 13.14436 12.83673 
1 1 1    1   26   11 o  268.442   7.9946  829.848   49.143  914.341   69.098  743.367   69.906  281.272   10.736  253.287   12.074 27.98479 16.15687 
1 1 1    1   26   12 o  269.226   11.362  839.122   69.968  839.122   69.968   0.0000   0.0000  269.226   11.362  ?   ?  0.000000 11.36218 
1 1 1    1   26   13 o  270.489   8.1081  843.131   50.220  838.469   71.056  847.784   70.989  269.002   11.549  270.514   11.473 -1.511810 16.27955 
1 1 1    1   26   15 o  169.698   6.8033  331.790   26.413  396.573   37.809  270.042   36.913  185.225   8.9306  152.466   10.628 32.75874 13.88178 
1 1 1    1   26   17 o  129.795   7.0335  194.489   20.850  194.489   20.850   0.0000   0.0000  129.795   7.0335  ?   ?  0.000000 7.033490 
1 1 1    1   27    0 o  251.710   7.6982  729.056   44.369  782.613   61.851  672.278   63.684  260.393   10.382  241.103   11.556 19.28957 15.53458 
1 1 1    1   27    1 o  167.604   9.0571  324.251   34.670  324.251   34.670   0.0000   0.0000  167.604   9.0571  ?   ?  0.000000 9.057132 
1 1 1    1   27    2 o  201.653   9.5559  469.309   44.049  469.309   44.049   0.0000   0.0000  201.653   9.5559  ?   ?  0.000000 9.555860 
1 1 1    1   27    3 o   79.248   6.5072   72.626   11.718   77.614   15.822   66.566   17.439   81.689   8.5764   75.300   10.378 6.388695 13.46336 
1 1 1    1   27    4 o  216.579   7.0844  539.648   35.126  571.622   48.782  505.219   50.621  222.574   9.5832  209.062   10.597 13.51158 14.28737 
1 1 1    1   27    5 o  156.824   6.3350  282.968   22.728  313.056   31.600  250.721   32.714  164.739   8.3950  147.203   9.7492 17.53600 12.86557 
1 1 1    1   27    6 o  164.086   9.2029  311.021   34.479   0.0000   0.0000  311.021   34.479  ?   ?   164.086   9.2029 0.000000 9.202855 
1 1 1    1   27    7 o  149.649   8.9463  258.779   30.551   0.0000   0.0000  258.779   30.551  ?   ?   149.649   8.9463 0.000000 8.946263 
1 1 1    1   27    8 o  117.314   5.9114  158.475   15.847  175.738   22.019  139.930   22.823  123.353   7.8271  109.843   9.1467 13.50999 12.03851 
1 1 1    1   27    9 o  272.472   8.0128  855.123   49.996  913.317   69.889  794.128   71.550  281.034   10.868  261.780   11.954 19.25385 16.15641 
1 1 1    1   27   10 o  222.333   7.2407  569.176   36.856  650.262   51.560  484.455   52.703  237.284   9.4978  204.416   11.290 32.86810 14.75407 
1 1 1    1   27   11 o  312.997   12.402  1136.76   88.809  1136.76   88.809   0.0000   0.0000  312.997   12.402  ?   ?  0.000000 12.40159 
1 1 1    1   27   12 o  159.600   9.0814  294.680   33.089  294.680   33.089   0.0000   0.0000  159.600   9.0814  ?   ?  0.000000 9.081413 
1 1 1    1   27   14 o   77.642   5.9832   69.710   10.567   74.300   15.046   65.241   14.845   79.856   8.3418   74.693   8.8409 5.163246 12.15514 
1 1 1    1   27   15 o  217.508   7.4735  545.527   37.209  522.183   53.098  568.052   52.159  212.069   10.959  221.371   10.306 -9.301941 15.04405 
1 1 1    1   27   17 f  153.532   7.2108  272.099   25.309  272.099   25.309   0.0000   0.0000  153.532   7.2108  ?   ?  0.000000 7.210793 
1 1 1    1   27   18 o  111.263   9.7253  144.298   24.557  144.298   24.557   0.0000   0.0000  111.263   9.7253  ?   ?  0.000000 9.725296 
1 1 1    1   28    0 o  374.706   9.8139  1619.59   84.228  1549.45  117.836  1692.87  120.439  365.266   14.099  381.930   13.778 -16.66449 19.71347 
1 1 1    1   28    1 f  156.499   6.4129  281.886   22.959  261.846   31.362  305.026   33.701  150.499   9.1333  162.483   9.0837 -11.98416 12.88135 
1 1 1    1   28    2 o  293.596   11.698  997.635   78.576  997.635   78.576   0.0000   0.0000  293.596   11.698  ?   ?  0.000000 11.69795 
1 1 1    1   28    3 o  353.866   13.280  1452.59  107.541  1452.59  107.541   0.0000   0.0000  353.866   13.280  ?   ?  0.000000 13.28025 
1 1 1    1   28    4 o  377.926   9.9391  1648.18   86.035  1714.63  120.399  1578.83  122.987  384.327   13.687  368.458   14.589 15.86938 20.00463 
1 1 1    1   28    5 o  295.669   8.4105  1007.29   56.949  1071.12   79.538  940.140   81.577  304.238   11.424  284.724   12.529 19.51407 16.95548 
1 1 1    1   28    6 o   74.640   6.0659   64.430   10.290   77.837   14.858   52.072   14.265   81.847   8.0215   66.525   9.6337 15.32241 12.53606 
1 1 1    1   28    7 o   87.651   8.3570   89.270   16.589   0.0000   0.0000   89.270   16.589  ?   ?    87.651   8.3570 0.000000 8.356992 
1 1 1    1   28    8 o  111.734   8.5197  144.660   21.658   0.0000   0.0000  144.660   21.658  ?   ?   111.734   8.5197 0.000000 8.519722 
1 1 1    1   28    9 o  209.698   7.0394  506.440   33.792  571.017   47.201  438.545   48.399  222.301   9.2826  194.452   10.901 27.84874 14.31776 
1 1 1    1   28   10 o  187.747   9.4319  407.817   40.465  407.817   40.465   0.0000   0.0000  187.747   9.4319  ?   ?  0.000000 9.431866 
1 1 1    1   28   11 o   75.072   5.8645   65.171   10.013   75.186   14.123   55.050   14.198   80.427   7.7560   68.452   9.2871 11.97495 12.09979 
1 1 1    1   28   12 o  201.427   9.9841  470.098   45.959   0.0000   0.0000  470.098   45.959  ?   ?   201.427   9.9841 0.000000 9.984143 
1 1 1    1   28   13 o   78.882   8.4360   72.570   15.018   72.570   15.018   0.0000   0.0000   78.882   8.4360  ?   ?  0.000000 8.435960 
1 1 1    1   28   14 o  162.716   6.6494  305.215   24.751  287.232   35.192  322.817   34.818  157.309   9.8075  166.937   9.1329 -9.628189 13.40136 
1 1 1    1   28   15 o  115.047   9.0860  153.830   23.769  153.830   23.769   0.0000   0.0000  115.047   9.0860  ?   ?  0.000000 9.086018 
1 1 1    1   28   16 o  298.409   12.708  1038.89   86.735  1038.89   86.735   0.0000   0.0000  298.409   12.708  ?   ?  0.000000 12.70802 
1 1 1    1   28   17 o  248.464   12.436  720.866   70.610  720.866   70.610   0.0000   0.0000  248.464   12.436  ?   ?  0.000000 12.43621 
1 1 1    1   28   18 o  222.492   8.2623  572.571   42.069  572.571   42.069   0.0000   0.0000  222.492   8.2623  ?   ?  0.000000 8.262288 
1 1 1    1   29    0 o   25.418   9.1764   6.1887   6.8507   1.6739   9.1065   12.075   10.398   24.187   10.027   33.540   11.361 -9.353022 15.15278 
1 1 1    1   29    1 o  238.724   7.4594  656.400   40.772  658.689   56.551  653.921   58.838  238.605   10.363  237.637   10.829 0.9681091 14.98892 
1 1 1    1   29    2 o  343.155   9.2925  1358.97   73.034  1420.10  102.112  1294.95  104.500  349.751   12.757  333.641   13.692 16.10944 18.71374 
1 1 1    1   29    3 o  156.519   8.8724  283.287   31.705  283.287   31.705   0.0000   0.0000  156.519   8.8724  ?   ?  0.000000 8.872447 
1 1 1    1   29    4 o  102.808   8.5079  122.614   19.872  122.614   19.872   0.0000   0.0000  102.808   8.5079  ?   ?  0.000000 8.507885 
1 1 1    1   29    5 o  204.083   6.9553  479.695   32.493  479.458   44.957  479.954   47.015  203.581   9.6606  203.599   10.105 -0.1791382E-01 13.97964 
1 1 1    1   29    6 o  168.465   6.4876  326.843   25.008  375.353   34.872  275.478   35.883  180.267   8.4621  154.076   10.217 26.19087 13.26621 
1 1 1    1   29    7 o  218.088   7.1480  547.974   35.689  609.624   49.738  482.550   51.238  229.609   9.4697  203.911   11.002 25.69820 14.51604 
1 1 1    1   29    8 o  107.692   8.5346  134.562   20.898   0.0000   0.0000  134.562   20.898  ?   ?   107.692   8.5346 0.000000 8.534606 
1 1 1    1   29   10 o  178.223   6.6371  366.001   27.070  400.587   37.908  330.014   38.668  186.082   8.9123  168.637   10.048 17.44582 13.43084 
1 1 1    1   29   11 o  260.159   11.264  786.213   67.016   0.0000   0.0000  786.213   67.016  ?   ?   260.159   11.264 0.000000 11.26350 
1 1 1    1   29   12 o   38.794   6.3952   17.769   5.4895   24.144   7.7263   11.271   7.8008   45.142   7.7448   31.345   9.7880 13.79777 12.48143 
1 1 1    1   29   13 o   76.556   5.9102   67.804   10.292   85.303   14.604   50.536   14.507   85.709   7.5084   65.354   10.000 20.35555 12.50542 
1 1 1    1   29   14 o  141.744   9.2286  233.226   29.824  233.226   29.824   0.0000   0.0000  141.744   9.2286  ?   ?  0.000000 9.228601 
1 1 1    1   29   15 o  123.076   6.5127  174.890   18.310  134.284   25.810  216.030   25.979  107.084   10.655  136.532   8.3400 -29.44790 13.53095 
1 1 1    1   29   16 o   88.713   9.1233   91.986   18.290   91.986   18.290   0.0000   0.0000   88.713   9.1233  ?   ?  0.000000 9.123251 
1 1 1    1   29   17 o  336.255   14.568  1331.70  112.030  1331.70  112.030   0.0000   0.0000  336.255   14.568  ?   ?  0.000000 14.56788 
1 1 1    1   29   18 o  126.175   11.254  186.827   32.211  186.827   32.211   0.0000   0.0000  126.175   11.254  ?   ?  0.000000 11.25414 
1 1 1    1   30    0 o  205.494   7.0228  486.578   33.035  498.402   45.847  473.811   47.641  207.497   9.6649  202.163   10.314 5.333710 14.13445 
1 1 1    1   30    1 o  204.781   7.0089  483.204   32.855  500.609   45.570  464.363   47.413  207.972   9.5839  200.118   10.370 7.853928 14.12069 
1 1 1    1   30    2 o  109.303   6.3135  137.854   15.753  123.343   21.445  154.857   23.215  102.971   9.1810  115.525   8.8328 -12.55408 12.74010 
1 1 1    1   30    3 o  326.594   8.9811  1231.90   67.178  1261.85   93.845  1200.43   96.207  329.404   12.450  321.028   13.100 8.375336 18.07244 
1 1 1    1   30    4 o   82.866   8.8313   80.119   16.518   80.119   16.518   0.0000   0.0000   82.866   8.8313  ?   ?  0.000000 8.831330 
1 1 1    1   30    5 o  190.271   9.4282  419.231   40.997  419.231   40.997   0.0000   0.0000  190.271   9.4282  ?   ?  0.000000 9.428247 
1 1 1    1   30    6 o   34.820   8.9195   14.529   7.1507   7.4108   8.8947   27.536   12.024   28.361   10.423   47.803   11.174 -19.44147 15.28032 
1 1 1    1   30    7 o  153.087   6.2811  270.049   21.996  290.852   30.611  247.842   31.629  158.552   8.4525  146.139   9.4923 12.41292 12.71014 
1 1 1    1   30    8 o  137.254   8.6003  218.271   26.924  218.271   26.924   0.0000   0.0000  137.254   8.6003  ?   ?  0.000000 8.600278 
1 1 1    1   30    9 o  199.956   9.9445  463.783   45.441   0.0000   0.0000  463.783   45.441  ?   ?   199.956   9.9445 0.000000 9.944461 
1 1 1    1   30   10 o  164.717   9.2938  314.628   34.952   0.0000   0.0000  314.628   34.952  ?   ?   164.717   9.2938 0.000000 9.293839 
1 1 1    1   30   11 o  138.534   6.2797  221.307   19.891  236.550   28.114  206.027   28.147  142.864   8.6243  133.173   9.2778 9.690735 12.66712 
1 1 1    1   30   12 o   85.333   5.8835   84.160   11.439   84.600   16.120   83.713   16.235   85.201   8.3605   84.730   8.4718 0.4709702 11.90250 
1 1 1    1   30   13 o  169.164   6.6569  330.103   25.765  326.392   36.513  333.782   36.362  167.650   9.5397  169.577   9.3903 -1.927002 13.38595 
1 1 1    1   30   14 o  185.143   6.9925  395.664   29.625  349.124   41.942  441.998   41.850  173.091   10.621  195.166   9.3813 -22.07455 14.17110 
1 1 1    1   30   15 o   50.154   9.3685   30.058   10.375   30.058   10.375   0.0000   0.0000   50.154   9.3685  ?   ?  0.000000 9.368484 
1 1 1    1   30   16 o  103.602   9.9379  125.691   23.314  125.691   23.314   0.0000   0.0000  103.602   9.9379  ?   ?  0.000000 9.937897 
1 1 1    1   30   17 o  151.326   7.5143  265.140   25.986  265.140   25.986   0.0000   0.0000  151.326   7.5143  ?   ?  0.000000 7.514299 
1 1 1    1   30   18 o   63.196   12.957   48.559   18.141   48.559   18.141   0.0000   0.0000   63.196   12.957  ?   ?  0.000000 12.95742 
1 1 1    1   30   19 o  105.980   11.373  132.940   27.199  132.940   27.199   0.0000   0.0000  105.980   11.373  ?   ?  0.000000 11.37279 
1 1 1    1   31    0 o   92.809   6.4741   99.609   13.688  102.886   18.975   96.055   19.764   93.966   8.9155   90.632   9.6614 3.333946 13.14640 
1 1 1    1   31    1 o   65.617   7.3445   50.221   10.859   64.689   14.608   32.355   16.233   74.349   8.7372   51.727   13.535 22.62102 16.11041 
1 1 1    1   31    2 o   64.315   7.0384   48.203   10.208   38.673   13.407   61.347   15.745   56.871   10.676   72.186   9.7650 -15.31443 14.46816 
1 1 1    1   31    3 o  234.013   7.4073  631.719   39.687  624.430   54.922  639.685   57.414  231.955   10.355  234.678   10.700 -2.723618 14.89007 
1 1 1    1   31    4 o  131.094   6.3141  198.220   18.920  214.077   25.932  180.171   27.666  135.939   8.3617  124.411   9.7788 11.52821 12.86633 
1 1 1    1   31    5 o   97.763   8.6342  111.210   19.152  111.210   19.152   0.0000   0.0000   97.763   8.6342  ?   ?  0.000000 8.634190 
1 1 1    1   31    6 o  209.592   9.8067  509.553   46.989  509.553   46.989   0.0000   0.0000  209.592   9.8067  ?   ?  0.000000 9.806732 
1 1 1    1   31    7 o  146.692   8.7073  249.447   29.149  249.447   29.149   0.0000   0.0000  146.692   8.7073  ?   ?  0.000000 8.707276 
1 1 1    1   31    8 o  130.084   6.1832  195.179   18.386  239.032   25.792  149.871   26.217  143.731   7.8578  113.283   10.204 30.44763 12.87929 
1 1 1    1   31    9 o   90.092   8.5255   94.576   17.398   0.0000   0.0000   94.576   17.398  ?   ?    90.092   8.5255 0.000000 8.525492 
1 1 1    1   31   10 o   78.462   8.5106   71.941   15.063   0.0000   0.0000   71.941   15.063  ?   ?    78.462   8.5106 0.000000 8.510563 
1 1 1    1   31   11 o  179.794   9.6106  375.477   39.468   0.0000   0.0000  375.477   39.468  ?   ?   179.794   9.6106 0.000000 9.610557 
1 1 1    1   31   12 o  112.489   6.2314  146.154   16.006  162.119   23.134  131.492   22.170  118.101   8.6038  106.185   9.1981 11.91602 12.59482 
1 1 1    1   31   13 o   40.422   7.2830   19.421   6.5007   12.057   8.6697   28.879   9.8250   32.506   10.341   49.188   9.0465 -16.68202 13.73980 
1 1 1    1   31   14 o  135.596   6.4593  212.385   20.021  195.924   28.291  228.899   28.337  129.612   9.5894  140.317   8.8543 -10.70558 13.05204 
1 1 1    1   31   15 o  175.015   10.224  357.325   40.841  357.325   40.841   0.0000   0.0000  175.015   10.224  ?   ?  0.000000 10.22393 
1 1 1    1   31   16 o  251.178   11.781  739.840   67.650  739.840   67.650   0.0000   0.0000  251.178   11.781  ?   ?  0.000000 11.78147 
1 1 1    1   31   17 o  213.290   8.2166  528.057   40.100  528.057   40.100   0.0000   0.0000  213.290   8.2166  ?   ?  0.000000 8.216574 
1 1 1    1   31   18 o  103.669   7.6080  125.147   17.955  125.147   17.955   0.0000   0.0000  103.669   7.6080  ?   ?  0.000000 7.607974 
1 1 1    1   31   19 o   71.628   8.2140   60.380   13.244   60.380   13.244   0.0000   0.0000   71.628   8.2140  ?   ?  0.000000 8.214040 
1 1 1    1   32    0 o   51.304   12.797   31.909   15.000   0.0000   0.0000   31.909   15.000  ?   ?    51.304   12.797 0.000000 12.79742 
1 1 1    1   32    1 f  125.725   6.3581  182.454   18.266  205.006   25.262  157.748   26.441  132.969   8.3293  116.249   10.020 16.71980 13.02960 
1 1 1    1   32    2 o  184.009   6.7153  390.565   28.280  371.999   39.006  411.136   41.059  178.999   9.5402  188.202   9.5480 -9.203110 13.49734 
1 1 1    1   32    3 o  253.240   7.7583  740.698   44.987  804.640   62.568  672.261   64.730  263.171   10.391  240.042   11.799 23.12907 15.72255 
1 1 1    1   32    4 o  330.328   9.1070  1263.27   68.898  1335.97   96.374  1187.28   98.534  338.259   12.450  318.321   13.534 19.93784 18.38887 
1 1 1    1   32    5 o  146.257   6.3779  246.776   21.333  264.617   29.197  226.345   31.245  151.101   8.4629  139.430   9.8382 11.67081 12.97734 
1 1 1    1   32    6 o  109.982   8.5570  140.624   21.405  140.624   21.405   0.0000   0.0000  109.982   8.5570  ?   ?  0.000000 8.556983 
1 1 1    1   32    7 o   43.580   10.324   22.911   10.155   22.911   10.155   0.0000   0.0000   43.580   10.324  ?   ?  0.000000 10.32449 
1 1 1    1   32    8 o  191.957   9.9781  428.475   43.758   0.0000   0.0000  428.475   43.758  ?   ?   191.957   9.9781 0.000000 9.978095 
1 1 1    1   32    9 o  141.321   6.2652  230.464   20.247  259.169   28.439  200.961   28.832  149.508   8.3305  131.323   9.6443 18.18568 12.74402 
1 1 1    1   32   10 o  105.494   6.0625  128.577   14.600  145.434   20.704  111.901   20.592  111.885   8.1273   97.845   9.2916 14.04013 12.34451 
1 1 1    1   32   11 o   95.083   8.5641  105.459   18.468   0.0000   0.0000  105.459   18.468  ?   ?    95.083   8.5641 0.000000 8.564133 
1 1 1    1   32   12 o  127.944   9.0988  190.702   26.513   0.0000   0.0000  190.702   26.513  ?   ?   127.944   9.0988 0.000000 9.098804 
1 1 1    1   32   13 o   86.851   6.1492   87.357   12.164   82.078   16.879   93.060   17.545   83.685   8.9365   89.215   8.6885 -5.530190 12.46403 
1 1 1    1   32   14 o   46.406   8.1213   25.642   8.3250   19.705   12.397   30.518   11.235   40.769   12.267   50.343   10.087 -9.573891 15.88167 
1 1 1    1   32   15 o  206.455   7.4556  493.777   35.228  517.733   50.525  471.112   49.144  210.324   10.512  200.521   10.730 9.803497 15.02128 
1 1 1    1   32   16 o   47.434   11.918   27.474   12.941   27.474   12.941   0.0000   0.0000   47.434   11.918  ?   ?  0.000000 11.91763 
1 1 1    1   32   17 o  166.295   7.7213  321.526   29.355  321.526   29.355   0.0000   0.0000  166.295   7.7213  ?   ?  0.000000 7.721296 
1 1 1    1   32   18 f   75.695   8.2074   67.441   14.014   67.441   14.014   0.0000   0.0000   75.695   8.2074  ?   ?  0.000000 8.207369 
1 1 1    1   32   19 o   59.507   14.370   44.383   19.379   44.383   19.379   0.0000   0.0000   59.507   14.370  ?   ?  0.000000 14.36951 
1 1 1    1   32   20 o   42.985   12.310   22.717   12.750   22.717   12.750   0.0000   0.0000   42.985   12.310  ?   ?  0.000000 12.31023 
1 1 1    1   33    0 o  201.163   7.0012  467.228   32.237  483.794   44.597  449.100   46.653  204.068   9.5596  196.356   10.401 7.712357 14.12708 
1 1 1    1   33    1 o  254.433   11.264  755.115   65.539   0.0000   0.0000  755.115   65.539  ?   ?   254.433   11.264 0.000000 11.26432 
1 1 1    1   33    2 o  135.872   6.4582  213.174   20.058  226.052   27.537  198.616   29.277  139.525   8.6517  130.491   9.8598 9.034042 13.11741 
1 1 1    1   33    3 o   84.372   6.6253   82.540   12.712   84.352   16.984   80.234   19.168   84.922   8.8540   82.491   10.364 2.431091 13.63124 
1 1 1    1   33    4 o  149.703   6.4673  258.718   22.143  236.314   30.429  283.933   32.282  142.497   9.3669  156.326   9.0467 -13.82848 13.02235 
1 1 1    1   33    5 o  164.691   9.0441  315.068   34.014  315.068   34.014   0.0000   0.0000  164.691   9.0441  ?   ?  0.000000 9.044060 
1 1 1    1   33    6 o  177.244   6.6968  362.709   27.162  313.577   37.187  418.900   39.768  164.056   9.9343  189.917   9.1613 -25.86082 13.51365 
1 1 1    1   33    8 o   97.988   8.6039  112.010   19.131  112.010   19.131   0.0000   0.0000   97.988   8.6039  ?   ?  0.000000 8.603855 
1 1 1    1   33    9 o  183.319   6.7842  388.256   28.462  354.151   39.477  425.172   41.072  174.281   9.9218  191.168   9.4007 -16.88644 13.66809 
1 1 1    1   33   10 o  141.139   6.2955  230.104   20.318  242.338   28.581  217.604   28.890  144.357   8.6764  136.621   9.2794 7.736252 12.70383 
1 1 1    1   33   11 o  320.942   9.0697  1196.35   66.663  1285.95   94.022  1105.79   94.531  330.869   12.418  306.106   13.504 24.76331 18.34585 
1 1 1    1   33   12 o   48.367   11.085   28.409   12.027   0.0000   0.0000   28.409   12.027  ?   ?    48.367   11.085 0.000000 11.08512 
1 1 1    1   33   13 o   64.195   7.5294   48.340   10.870   54.425   17.311   44.378   13.967   67.210   11.658   60.845   10.386 6.364822 15.61322 
1 1 1    1   33   14 o  111.757   6.5561  144.811   16.723  151.127   24.255  139.088   23.088  113.506   9.4057  108.878   9.3401 4.627655 13.25542 
1 1 1    1   33   15 o  124.261   6.7273  179.168   19.092  191.016   27.807  168.602   26.260  127.536   9.5810  119.758   9.6466 7.777901 13.59606 
1 1 1    1   33   16 o  110.738   9.9505  144.862   24.991  144.862   24.991   0.0000   0.0000  110.738   9.9505  ?   ?  0.000000 9.950515 
1 1 1    1   33   17 o   72.246   10.763   62.838   17.283   62.838   17.283   0.0000   0.0000   72.246   10.763  ?   ?  0.000000 10.76305 
1 1 1    1   33   18 o  194.020   8.1407  440.609   36.128  440.609   36.128   0.0000   0.0000  194.020   8.1407  ?   ?  0.000000 8.140717 
1 1 1    1   33   19 o  161.019   7.9603  304.003   29.292  304.003   29.292   0.0000   0.0000  161.019   7.9603  ?   ?  0.000000 7.960269 
1 1 1    1   33   20 o  115.535   7.8033  157.021   20.546  157.021   20.546   0.0000   0.0000  115.535   7.8033  ?   ?  0.000000 7.803270 
1 1 1    1   34    0 o   28.061   10.012   7.8663   8.1282   6.5231   10.250   10.142   13.341   28.756   11.053   33.830   12.701 -5.074085 16.83752 
1 1 1    1   34    1 o  121.782   6.3975  171.458   17.798  163.581   24.031  181.028   26.488  118.464   8.9143  124.555   9.3446 -6.091057 12.91456 
1 1 1    1   34    2 o  138.544   9.3600  223.771   29.554   0.0000   0.0000  223.771   29.554  ?   ?   138.544   9.3600 0.000000 9.360049 
1 1 1    1   34    3 o  195.867   10.176  447.517   45.535   0.0000   0.0000  447.517   45.535  ?   ?   195.867   10.176 0.000000 10.17608 
1 1 1    1   34    4 o   57.595   10.170   39.695   12.938   39.695   12.938   0.0000   0.0000   57.595   10.170  ?   ?  0.000000 10.17048 
1 1 1    1   34    5 o  121.261   6.3113  170.007   17.484  167.584   23.673  172.915   25.935  119.936   8.6684  121.675   9.3699 -1.739029 12.76466 
1 1 1    1   34    6 o  228.267   10.780  609.147   56.251   0.0000   0.0000  609.147   56.251  ?   ?   228.267   10.780 0.000000 10.77986 
1 1 1    1   34    7 o   24.648   9.1919   5.3835   6.9633   4.8749   8.5456   6.3886   12.012   25.820   10.047   30.204   11.865 -4.384518 15.54723 
1 1 1    1   34    8 o  146.659   8.9072  250.533   29.806  250.533   29.806   0.0000   0.0000  146.659   8.9072  ?   ?  0.000000 8.907229 
1 1 1    1   34    9 o   60.213   9.6290   43.199   12.844   43.199   12.844   0.0000   0.0000   60.213   9.6290  ?   ?  0.000000 9.628983 
1 1 1    1   34   10 o   65.186   9.1036   50.330   13.233   50.330   13.233   0.0000   0.0000   65.186   9.1036  ?   ?  0.000000 9.103563 
1 1 1    1   34   11 o  105.299   6.4855  128.571   15.580  130.392   21.953  126.723   22.114  105.447   9.1727  103.887   9.3866 1.560059 13.12427 
1 1 1    1   34   12 o   52.787   8.1613   33.093   9.5578   25.729   16.190   37.033   11.842   46.231   14.042   55.567   9.6456 -9.336212 17.03566 
1 1 1    1   34   13 o  153.635   9.5287  276.931   33.395   0.0000   0.0000  276.931   33.395  ?   ?   153.635   9.5287 0.000000 9.528749 
1 1 1    1   34   14 o   49.086   8.9436   28.977   9.6933   40.937   16.460   22.627   11.994   57.582   12.801   43.020   11.806 14.56264 17.41385 
1 1 1    1   34   15 o   44.779   8.8623   24.242   8.7753   28.108   13.205   21.184   11.743   47.702   12.068   41.643   11.778 6.059086 16.86291 
1 1 1    1   34   16 o   55.212   12.278   37.812   15.139   37.812   15.139   0.0000   0.0000   55.212   12.278  ?   ?  0.000000 12.27821 
1 1 1    1   34   17 o  121.752   10.289  176.903   28.450  176.903   28.450   0.0000   0.0000  121.752   10.289  ?   ?  0.000000 10.28940 
1 1 1    1   34   18 o   82.268   8.3091   80.230   15.456   80.230   15.456   0.0000   0.0000   82.268   8.3091  ?   ?  0.000000 8.309093 
1 1 1    1   34   19 o   54.203   9.3879   35.739   11.243   35.739   11.243   0.0000   0.0000   54.203   9.3879  ?   ?  0.000000 9.387881 
1 1 1    1   34   20 f   41.797   12.671   21.748   13.192   21.748   13.192   0.0000   0.0000   41.797   12.671  ?   ?  0.000000 12.67097 
1 1 1    1   35    0 o  183.393   6.8155  389.064   28.604  399.450   39.513  377.629   41.461  185.092   9.3424  179.693   10.106 5.398682 13.76244 
1 1 1    1   35    1 o  114.596   6.3780  152.015   16.689  154.406   22.801  149.255   24.495  115.014   8.7125  112.861   9.5571 2.152504 12.93233 
1 1 1    1   35    2 o   28.442   10.222   8.0061   8.4905   15.293   11.300  -1.4403   12.866   36.569   11.824   26.493   11.480 10.07553 16.48008 
1 1 1    1   35    4 o   89.627   9.9574   94.718   20.114   0.0000   0.0000   94.718   20.114  ?   ?    89.627   9.9574 0.000000 9.957406 
1 1 1    1   35    5 o  122.028   9.2951  174.202   25.807   0.0000   0.0000  174.202   25.807  ?   ?   122.028   9.2951 0.000000 9.295136 
1 1 1    1   35    6 o  128.244   6.4485  190.402   18.897  167.576   25.456  218.424   28.205  119.619   9.3573  136.747   9.0481 -17.12748 13.01638 
1 1 1    1   35    7 o  179.746   6.7974  374.091   27.959  374.591   38.636  373.541   40.509  179.033   9.4472  178.601   9.9330 0.4319000 13.70823 
1 1 1    1   35    8 o  170.043   6.6928  334.862   26.038  317.397   36.059  353.890   37.639  164.650   9.5949  173.931   9.4757 -9.280579 13.48519 
1 1 1    1   35    9 o  215.538   10.273  545.294   50.611  545.294   50.611   0.0000   0.0000  215.538   10.273  ?   ?  0.000000 10.27255 
1 1 1    1   35   10 o  187.686   9.7913  413.362   41.982  413.362   41.982   0.0000   0.0000  187.686   9.7913  ?   ?  0.000000 9.791267 
1 1 1    1   35   11 o   56.425   8.5071   37.903   10.662   34.055   16.942   40.427   13.720   52.383   13.886   57.738   10.761 -5.355160 17.56774 
1 1 1    1   35   12 o   84.505   6.9804   83.422   13.402   99.278   20.752   72.077   17.554   91.369   10.075   77.687   10.095 13.68291 14.26206 
1 1 1    1   35   13 o   46.380   8.8858   25.998   9.1040   24.514   15.264   26.818   11.342   44.823   13.638   46.719   10.806 -1.896767 17.40014 
1 1 1    1   35   14 f  100.568   9.3512  120.000   21.312   0.0000   0.0000  120.000   21.312  ?   ?   100.568   9.3512 0.000000 9.351183 
1 1 1    1   35   15 o   65.313   7.5375   50.451   11.079   40.062   17.290   57.688   14.431   56.345   13.552   69.373   9.3086 -13.02747 16.44092 
1 1 1    1   35   16 o   89.532   10.364   96.578   20.880   96.578   20.880   0.0000   0.0000   89.532   10.364  ?   ?  0.000000 10.36433 
1 1 1    1   35   17 o   43.275   11.940   23.420   12.231   23.420   12.231   0.0000   0.0000   43.275   11.940  ?   ?  0.000000 11.94009 
1 1 1    1   35   18 o   18.946   8.7574  -6.7375   8.9362  -6.7375   8.9362   0.0000   0.0000   18.946   8.7574  ?   ?  0.000000 8.757389 
1 1 1    1   35   19 o   28.975   10.043   9.2958   8.1376   9.2958   8.1376   0.0000   0.0000   28.975   10.043  ?   ?  0.000000 10.04325 
1 1 1    1   35   20 o   45.573   13.699   26.666   15.467   26.666   15.467   0.0000   0.0000   45.573   13.699  ?   ?  0.000000 13.69946 
1 1 1    1   35   21 o   61.946   12.652   49.305   17.359   49.305   17.359   0.0000   0.0000   61.946   12.652  ?   ?  0.000000 12.65197 
1 1 1    1   36    0 o  180.508   9.5887  381.381   39.536  381.381   39.536   0.0000   0.0000  180.508   9.5887  ?   ?  0.000000 9.588698 
1 1 1    1   36    1 o  249.198   10.931  730.330   62.292  730.330   62.292   0.0000   0.0000  249.198   10.931  ?   ?  0.000000 10.93060 
1 1 1    1   36    2 o   93.812   6.6493  102.287   14.207  121.029   19.776   82.296   20.424  101.649   8.5661   83.042   10.999 18.60729 13.94121 
1 1 1    1   36    3 o  161.878   6.5724  303.557   24.339  305.959   33.531  300.882   35.385  161.750   9.0792  160.181   9.6815 1.569031 13.27264 
1 1 1    1   36    4 f   26.960   10.879   4.0138   10.369   0.0000   0.0000   4.0138   10.369  ?   ?    26.960   10.879 0.000000 10.87938 
1 1 1    1   36    5 o   68.605   11.031   56.652   16.761   0.0000   0.0000   56.652   16.761  ?   ?    68.605   11.031 0.000000 11.03115 
1 1 1    1   36    6 o  113.809   6.3643  150.281   16.538  149.013   22.443  151.786   24.465  112.724   8.7535  113.553   9.4848 -0.8294525 12.90678 
1 1 1    1   36    7 o   96.397   6.4269  108.018   14.121  100.477   18.778  117.835   21.424   92.336   8.9845   99.917   9.4661 -7.580864 13.05104 
1 1 1    1   36    8 o   99.536   6.5688  115.269   14.905  100.942   19.541  135.198   23.047   92.396   9.3545  107.013   9.4931 -14.61720 13.32767 
1 1 1    1   36    9 o  212.085   7.3082  523.499   35.479  528.540   49.474  518.161   50.907  211.579   10.230  209.234   10.648 2.345901 14.76631 
1 1 1    1   36   10 o  168.218   10.013  334.679   38.439  334.679   38.439   0.0000   0.0000  168.218   10.013  ?   ?  0.000000 10.01322 
1 1 1    1   36   11 o  109.457   7.0081  139.946   17.493  144.309   25.088  135.819   24.403  110.091   10.052  106.764   10.090 3.327721 14.24247 
1 1 1    1   36   12 o  160.346   6.9618  300.001   25.529  354.077   37.237  252.038   35.069  172.979   9.4259  145.243   10.606 27.73648 14.18892 
1 1 1    1   36   13 o  149.467   6.9040  260.965   23.593  306.888   34.552  220.855   32.292  160.847   9.4117  135.825   10.451 25.02264 14.06438 
1 1 1    1   36   14 o   41.734   11.387   21.646   11.195   0.0000   0.0000   21.646   11.195  ?   ?    41.734   11.387 0.000000 11.38684 
1 1 1    1   36   15 o   44.400   11.179   24.652   11.370   0.0000   0.0000   24.652   11.370  ?   ?    44.400   11.179 0.000000 11.17935 
1 1 1    1   36   16 o   48.573   12.356   29.951   13.789   29.951   13.789   0.0000   0.0000   48.573   12.356  ?   ?  0.000000 12.35596 
1 1 1    1   36   17 o   48.490   9.9156   29.142   10.650   29.142   10.650   0.0000   0.0000   48.490   9.9156  ?   ?  0.000000 9.915631 
1 1 1    1   36   18 o   62.751   12.116   49.881   16.798   49.881   16.798   0.0000   0.0000   62.751   12.116  ?   ?  0.000000 12.11592 
1 1 1    1   36   19 o   51.448   9.8098   32.886   11.148   32.886   11.148   0.0000   0.0000   51.448   9.8098  ?   ?  0.000000 9.809782 
1 1 1    1   36   20 o   92.674   11.026  106.926   22.967  106.926   22.967   0.0000   0.0000   92.674   11.026  ?   ?  0.000000 11.02626 
1 1 1    1   37    0 o  138.110   9.1458  224.163   28.794  224.163   28.794   0.0000   0.0000  138.110   9.1458  ?   ?  0.000000 9.145847 
1 1 1    1   37    1 o  121.167   9.0947  172.723   25.078  172.723   25.078   0.0000   0.0000  121.167   9.0947  ?   ?  0.000000 9.094742 
1 1 1    1   37    2 o   50.707   8.6981   30.843   9.7471   28.757   12.860   33.659   14.941   48.308   11.731   52.128   12.636 -3.820282 17.24223 
1 1 1    1   37    3 f   83.908   10.326   84.100   19.443   0.0000   0.0000   84.100   19.443  ?   ?    83.908   10.326 0.000000 10.32569 
1 1 1    1   37    4 o  106.615   6.4091  132.199   15.592  122.771   21.009  143.762   23.264  101.982   9.0811  110.346   9.2828 -8.364311 12.98602 
1 1 1    1   37    5 o   70.131   10.856   59.459   16.890   0.0000   0.0000   59.459   16.890  ?   ?    70.131   10.856 0.000000 10.85616 
1 1 1    1   37    6 o  140.622   9.5460  233.705   30.591   0.0000   0.0000  233.705   30.591  ?   ?   140.622   9.5460 0.000000 9.546000 
1 1 1    1   37    7 o   91.518   6.5437   97.742   13.638   93.330   17.947  103.772   20.981   88.734   8.9445   93.254   9.9688 -4.519653 13.39336 
1 1 1    1   37    8 o  142.967   6.5407  238.028   21.380  234.843   29.228  241.693   31.355  140.979   9.0923  142.767   9.6369 -1.788239 13.24910 
1 1 1    1   37    9 o   63.600   7.9891   48.079   11.392   47.907   15.560   48.277   16.724   62.441   11.285   62.392   12.130 0.4964447E-01 16.56765 
1 1 1    1   37   10 o   32.507   10.794   12.149   9.3905   14.908   13.825   9.7849   12.795   36.846   13.066   32.630   12.397 4.215591 18.01115 
1 1 1    1   37   11 o  125.527   10.131  188.875   28.906  188.875   28.906   0.0000   0.0000  125.527   10.131  ?   ?  0.000000 10.13107 
1 1 1    1   37   12 o   38.056   11.109   17.844   10.291   32.969   14.852   3.8738   14.274   50.995   12.742   30.073   12.517 20.92134 17.86146 
1 1 1    1   37   13 o   42.303   9.2678   22.055   8.7386   32.479   15.078   16.784   10.723   50.450   12.967   37.071   11.460 13.37907 17.30540 
1 1 1    1   37   14 o  101.325   6.9547  120.893   16.056  138.889   23.960  106.225   21.632  107.254   9.8551   93.493   10.262 13.76069 14.22748 
1 1 1    1   37   15 o   25.406   9.9581   5.0368   8.4451   0.0000   0.0000   5.0368   8.4451  ?   ?    25.406   9.9581 0.000000 9.958085 
1 1 1    1   37   16 o   34.654   11.627   14.253   10.891   14.253   10.891   0.0000   0.0000   34.654   11.627  ?   ?  0.000000 11.62712 
1 1 1    1   37   17 o  187.805   8.3340  421.210   35.791  421.210   35.791   0.0000   0.0000  187.805   8.3340  ?   ?  0.000000 8.334016 
1 1 1    1   37   18 o   68.347   8.9333   57.011   13.662   57.011   13.662   0.0000   0.0000   68.347   8.9333  ?   ?  0.000000 8.933332 
1 1 1    1   37   19 o   95.794   8.2736  110.715   17.991  110.715   17.991   0.0000   0.0000   95.794   8.2736  ?   ?  0.000000 8.273551 
1 1 1    1   37   20 o   50.439   12.450   33.565   14.307   33.565   14.307   0.0000   0.0000   50.439   12.450  ?   ?  0.000000 12.44997 
1 1 1    1   37   21 o   35.692   12.465   15.546   12.548   15.546   12.548   0.0000   0.0000   35.692   12.465  ?   ?  0.000000 12.46531 
1 1 1    1   38    0 o  134.023   6.6009  209.323   20.218  221.222   27.789  195.940   29.471  136.882   8.9040  128.249   10.106 8.632980 13.46870 
1 1 1    1   38    1 o   89.157   9.3735   94.702   18.872   94.702   18.872   0.0000   0.0000   89.157   9.3735  ?   ?  0.000000 9.373529 
1 1 1    1   38    3 o  142.243   6.4606  235.721   21.012  234.854   28.882  236.695   30.626  140.927   8.9866  141.219   9.5157 -0.2926941 13.08844 
1 1 1    1   38    4 o   67.703   7.0560   54.016   10.791   46.909   14.233   63.622   16.548   62.054   10.371   72.531   10.237 -10.47628 14.57227 
1 1 1    1   38    5 o  158.929   6.7084  294.824   24.386  282.897   33.227  308.747   35.902  154.324   9.4372  161.043   9.7708 -6.718781 13.58412 
1 1 1    1   38    6 o  224.518   11.049  606.120   56.696   0.0000   0.0000  606.120   56.696  ?   ?   224.518   11.049 0.000000 11.04935 
1 1 1    1   38    7 o  115.254   9.8698  159.177   25.827   0.0000   0.0000  159.177   25.827  ?   ?   115.254   9.8698 0.000000 9.869849 
1 1 1    1   38    8 o  120.804   6.7350  170.918   18.578  181.582   25.630  159.111   26.967  123.451   9.1207  114.892   10.350 8.558624 13.79503 
1 1 1    1   38    9 o   84.565   7.1117   84.310   13.659   91.188   19.541   77.739   19.101   86.839   9.9980   79.795   10.712 7.043861 14.65298 
1 1 1    1   38   10 o   25.762   10.101   5.1114   8.6917   6.6533   12.736   3.7675   11.891   30.323   12.119   27.838   11.491 2.485033 16.70076 
1 1 1    1   38   11 o   57.201   9.4793   40.026   11.995   40.581   17.156   39.495   16.777   56.057   13.510   55.342   13.374 0.7143059 19.01048 
1 1 1    1   38   12 o   52.770   13.569   36.151   16.506   36.151   16.506   0.0000   0.0000   52.770   13.569  ?   ?  0.000000 13.56899 
1 1 1    1   38   13 o   35.043   10.950   15.048   9.7605   22.191   14.230   8.7032   13.413   41.921   13.238   31.914   12.537 10.00748 18.23295 
1 1 1    1   38   14 o   58.776   7.9393   41.668   10.424   38.109   16.455   44.054   13.472   53.991   13.366   59.545   10.239 -5.553131 16.83718 
1 1 1    1   38   15 o   64.718   7.7284   50.362   11.240   41.662   17.562   56.397   14.628   56.151   13.754   67.676   9.7060 -11.52521 16.83386 
1 1 1    1   38   17 o   49.014   10.163   30.412   11.044   30.412   11.044   0.0000   0.0000   49.014   10.163  ?   ?  0.000000 10.16309 
1 1 1    1   38   18 o   45.121   10.529   26.134   10.691   26.134   10.691   0.0000   0.0000   45.121   10.529  ?   ?  0.000000 10.52852 
1 1 1    1   38   19 o   27.665   11.416   4.7048   11.733   4.7048   11.733   0.0000   0.0000   27.665   11.416  ?   ?  0.000000 11.41636 
1 1 1    1   38   20 o   71.442   9.1637   63.313   14.663   63.313   14.663   0.0000   0.0000   71.442   9.1637  ?   ?  0.000000 9.163688 
1 1 1    1   39    0 o   88.795   6.6271   92.570   13.393  100.883   18.344   83.083   19.598   91.905   8.8147   82.583   10.596 9.321686 13.78292 
1 1 1    1   39    1 o   79.693   10.722   77.573   19.091   0.0000   0.0000   77.573   19.091  ?   ?    79.693   10.722 0.000000 10.72172 
1 1 1    1   39    2 o   44.723   10.504   24.928   10.585   24.928   10.585   0.0000   0.0000   44.723   10.504  ?   ?  0.000000 10.50386 
1 1 1    1   39    3 o   91.122   8.8679   99.332   18.290   99.332   18.290   0.0000   0.0000   91.122   8.8679  ?   ?  0.000000 8.867870 
1 1 1    1   39    4 o   37.292   9.2996   17.192   7.9227   31.072   10.090  -5.1241   12.794   50.447   9.0577   24.252   10.925 26.19584 14.19116 
1 1 1    1   39    5 o   96.399   6.6543  109.185   14.615   99.729   19.302  121.891   22.374   91.014   9.3858  100.475   9.8395 -9.461487 13.59813 
1 1 1    1   39    6 o   77.409   6.8350   70.730   12.005   64.170   15.582   80.309   18.829   72.696   9.5832   81.086   10.366 -8.389481 14.11737 
1 1 1    1   39    7 o  109.245   9.8576  144.397   24.422   0.0000   0.0000  144.397   24.422  ?   ?   109.245   9.8576 0.000000 9.857634 
1 1 1    1   39    8 o   36.354   12.631   15.380   12.876   0.0000   0.0000   15.380   12.876  ?   ?    36.354   12.631 0.000000 12.63147 
1 1 1    1   39    9 o   51.029   9.1855   32.021   10.350   25.511   14.283   39.220   15.020   44.573   13.108   55.409   12.159 -10.83611 17.87892 
1 1 1    1   39   10 o   42.323   10.646   22.646   10.318   36.703   14.551   8.4315   14.632   53.480   12.147   32.510   12.991 20.96983 17.78516 
1 1 1    1   39   11 o   65.914   8.4545   52.618   12.481   59.657   17.405   45.165   17.908   68.834   11.430   58.669   13.583 10.16535 17.75284 
1 1 1    1   39   12 o   95.167   10.913  112.517   23.378  112.517   23.378   0.0000   0.0000   95.167   10.913  ?   ?  0.000000 10.91291 
1 1 1    1   39   13 o   57.076   13.439   43.101   17.291   43.101   17.291   0.0000   0.0000   57.076   13.439  ?   ?  0.000000 13.43890 
1 1 1    1   39   14 o   75.629   7.5244   68.715   12.873   68.077   19.982   69.167   16.830   72.546   12.464   74.559   10.107 -2.012108 16.04686 
1 1 1    1   39   15 o   41.958   9.5005   22.258   8.9251   15.648   14.771   26.058   11.201   36.629   13.437   44.922   10.973 -8.292336 17.34769 
1 1 1    1   39   17 o   26.781   10.271   6.8297   8.8375   6.8297   8.8375   0.0000   0.0000   26.781   10.271  ?   ?  0.000000 10.27120 
1 1 1    1   39   18 o   24.764   9.7773   5.0448   8.1934   5.0448   8.1934   0.0000   0.0000   24.764   9.7773  ?   ?  0.000000 9.777333 
1 1 1    1   39   19 o   63.667   9.8954   51.282   13.974   51.282   13.974   0.0000   0.0000   63.667   9.8954  ?   ?  0.000000 9.895367 
1 1 1    1   40    0 o  121.512   6.4437  173.516   17.885  182.100   24.028  162.850   26.783  123.353   8.5500  115.587   10.213 7.766113 13.31929 
1 1 1    1   40    1 o   78.541   6.6566   72.897   11.872   69.721   16.054   76.731   17.639   75.663   9.4615   79.195   9.9334 -3.531509 13.71835 
1 1 1    1   40    2 o   69.694   6.9027   57.649   10.884   43.895   14.146   77.602   17.038   59.236   10.816   79.843   9.4944 -20.60745 14.39161 
1 1 1    1   40    3 o   86.215   9.0723   89.958   17.662   89.958   17.662   0.0000   0.0000   86.215   9.0723  ?   ?  0.000000 9.072250 
1 1 1    1   40    4 o   51.460   10.601   33.301   12.089   33.301   12.089   0.0000   0.0000   51.460   10.601  ?   ?  0.000000 10.60064 
1 1 1    1   40    5 o   34.661   9.5551   14.966   7.8363   16.965   9.5160   10.753   13.813   36.792   10.665   33.374   12.830 3.417843 16.68442 
1 1 1    1   40    6 o   83.531   7.1767   82.976   13.610  100.265   18.860   64.190   19.659   90.883   9.1778   70.788   12.575 20.09471 15.56816 
1 1 1    1   40    7 o   51.586   8.9795   32.795   10.234   38.552   14.191   26.558   14.771   54.887   11.640   45.108   13.347 9.778816 17.70950 
1 1 1    1   40    8 o  153.252   10.039  287.362   35.074   0.0000   0.0000  287.362   35.074  ?   ?   153.252   10.039 0.000000 10.03884 
1 1 1    1   40    9 o   47.212   12.496   29.151   13.734   0.0000   0.0000   29.151   13.734  ?   ?    47.212   12.496 0.000000 12.49628 
1 1 1    1   40   10 o   79.112   7.8894   75.415   14.118   86.084   19.504   63.674   20.460   83.111   10.469   69.636   13.302 13.47494 16.92735 
1 1 1    1   40   11 o   65.376   8.6351   52.335   12.625   55.747   18.780   49.521   17.055   65.041   13.049   61.524   12.518 3.517624 18.08297 
1 1 1    1   40   12 o   22.886   9.8025   0.7803   9.1728  -8.2909   13.423   8.7282   12.564   23.225   10.735   30.870   12.132 -7.644653 16.19939 
1 1 1    1   40   13 o   76.819   12.247   76.779   20.843   76.779   20.843   0.0000   0.0000   76.819   12.247  ?   ?  0.000000 12.24662 
1 1 1    1   40   14 o   45.421   9.4848   26.188   9.5569   9.1884   14.617   38.882   12.631   32.223   12.947   55.142   10.373 -22.91895 16.58975 
1 1 1    1   40   15 o   23.047   9.1710   4.0416   7.2619   16.866   12.157  -3.0739   9.0552   36.396   12.284   20.482   9.2118 15.91343 15.35452 
1 1 1    1   40   16 o   38.383   11.885   19.376   11.528   19.376   11.528   0.0000   0.0000   38.383   11.885  ?   ?  0.000000 11.88477 
1 1 1    1   40   17 o   40.112   14.994   20.541   18.549   20.541   18.549   0.0000   0.0000   40.112   14.994  ?   ?  0.000000 14.99387 
1 1 1    1   40   18 o   19.776   8.6998  -1.0166   7.6344  -1.0166   7.6344   0.0000   0.0000   19.776   8.6998  ?   ?  0.000000 8.699758 
1 1 1    1   41    0 o   79.016   6.5463   74.101   11.752   67.384   15.703   82.651   17.717   73.964   9.4790   81.933   9.6156 -7.968826 13.50220 
1 1 1    1   41    1 o   44.562   8.6363   24.618   8.5040   17.616   10.675   36.777   14.068   37.280   11.418   53.287   11.825 -16.00631 16.43787 
1 1 1    1   41    2 o   58.910   7.3945   41.829   9.7666   36.609   12.477   50.087   15.694   53.766   10.500   62.666   11.342 -8.900280 15.45584 
1 1 1    1   41    3 o   65.065   7.2621   50.839   10.648   41.313   14.062   63.640   16.301   56.841   11.190   71.401   10.253 -14.56039 15.17665 
1 1 1    1   41    4 o   74.484   7.0005   66.280   11.813   71.026   15.398   59.491   18.417   76.160   8.9929   67.794   12.303 8.366325 15.23940 
1 1 1    1   41    5 o   31.826   12.134   10.261   12.285   10.261   12.285   0.0000   0.0000   31.826   12.134  ?   ?  0.000000 12.13357 
1 1 1    1   41    6 o   68.238   7.7438   56.305   11.900   55.700   16.420   56.973   17.270   66.065   11.244   66.530   11.753 -0.4653015 16.26566 
1 1 1    1   41    7 o   97.279   6.9270  112.869   15.346  119.743   21.390  105.576   22.031   98.499   9.5941   91.676   10.683 6.823509 14.35858 
1 1 1    1   41    8 o   71.996   7.6359   62.691   12.411   52.977   16.952   73.914   18.220   63.738   12.043   76.446   10.688 -12.70819 16.10186 
1 1 1    1   41    9 o   70.728   11.228   64.183   17.597   0.0000   0.0000   64.183   17.597  ?   ?    70.728   11.228 0.000000 11.22763 
1 1 1    1   41   10 o   29.526   12.065   6.4304   12.939   0.0000   0.0000   6.4304   12.939  ?   ?    29.526   12.065 0.000000 12.06485 
1 1 1    1   41   11 o   79.519   8.1245   77.254   14.602   86.528   20.954   68.497   20.361   81.827   11.486   71.673   12.865 10.15430 17.24628 
1 1 1    1   41   12 o   40.117   11.326   21.233   10.870   21.230   15.886   21.236   14.905   40.132   14.025   40.025   13.602 0.1071777 19.53727 
1 1 1    1   41   13 o   74.209   12.820   73.852   21.021   73.852   21.021   0.0000   0.0000   74.209   12.820  ?   ?  0.000000 12.82022 
1 1 1    1   41   14 o   45.255   13.744   28.520   15.511   28.520   15.511   0.0000   0.0000   45.255   13.744  ?   ?  0.000000 13.74398 
1 1 1    1   41   15 o   21.019   8.9505   1.0474   7.5681  -1.2537   11.725   2.6910   9.9088   24.156   10.697   24.560   10.339 -0.4036484 14.87713 
1 1 1    1   41   16 o   17.250   8.1187  -7.6593   8.2599  -7.6593   8.2599   0.0000   0.0000   17.250   8.1187  ?   ?  0.000000 8.118656 
1 1 1    1   41   17 o   32.667   13.733   8.2651   17.442   8.2651   17.442   0.0000   0.0000   32.667   13.733  ?   ?  0.000000 13.73302 
1 1 1    1   42    0 o   41.014   12.471   22.283   12.766   0.0000   0.0000   22.283   12.766  ?   ?    41.014   12.471 0.000000 12.47143 
1 1 1    1   42    1 o   59.640   7.6741   43.350   10.249   42.229   12.685   45.458   17.396   57.743   9.9411   57.893   13.376 -0.1497536 16.66586 
1 1 1    1   42    2 o   34.875   9.7593   15.529   8.1081   4.9658   10.305   32.692   13.136   26.560   10.799   49.765   11.711 -23.20529 15.93022 
1 1 1    1   42    3 o   48.942   9.8535   30.555   10.672   27.920   14.521   33.650   15.739   45.353   13.183   49.564   13.492 -4.210613 18.86371 
1 1 1    1   42    4 o   91.718   6.9665  100.951   14.538  115.549   20.493   86.161   20.628   96.458   9.3861   81.805   11.301 14.65320 14.69063 
1 1 1    1   42    5 o   73.040   7.6749   64.888   12.659   67.898   17.497   61.582   18.338   72.782   10.815   68.346   12.149 4.436516 16.26559 
1 1 1    1   42    6 o   34.850   12.406   14.893   12.475   14.893   12.475   0.0000   0.0000   34.850   12.406  ?   ?  0.000000 12.40649 
1 1 1    1   42    7 o   77.665   7.3622   73.097   12.951   69.255   18.205   77.034   18.429   73.093   11.223   77.578   10.643 -4.485481 15.46663 
1 1 1    1   42    8 o   34.810   12.439   14.972   12.553   0.0000   0.0000   14.972   12.553  ?   ?    34.810   12.439 0.000000 12.43912 
1 1 1    1   42    9 o   26.310   10.566   5.5600   9.7291   11.087   13.216  -0.9787   14.375   32.284   12.513   26.646   11.820 5.637732 17.21287 
1 1 1    1   42   10 o   93.941   11.238  114.666   23.722   0.0000   0.0000  114.666   23.722  ?   ?    93.941   11.238 0.000000 11.23823 
1 1 1    1   42   11 o   40.459   10.911   21.735   10.349   9.8705   15.011   32.485   14.288   32.355   13.078   48.557   12.695 -16.20182 18.22669 
1 1 1    1   42   12 o   91.616   7.6228  102.439   15.865  108.937   22.506   96.021   22.368   91.695   10.921   85.292   11.752 6.403198 16.04276 
1 1 1    1   42   13 o   47.499   10.159   29.446   10.728   38.483   16.801   23.225   13.939   52.039   13.843   41.059   13.118 10.98092 19.07141 
1 1 1    1   42   14 o   28.390   10.132   9.4579   8.3254   1.3250   13.112   14.952   10.777   26.446   11.523   34.049   11.566 -7.603127 16.32616 
1 1 1    1   42   15 o   47.834   14.256   33.434   16.804   33.434   16.804   0.0000   0.0000   47.834   14.256  ?   ?  0.000000 14.25605 
1 1 1    1   42   16 o   42.950   12.445   25.942   12.960   25.942   12.960   0.0000   0.0000   42.950   12.445  ?   ?  0.000000 12.44540 
1 1 1    1   43    0 o   79.281   11.692   83.059   20.613   0.0000   0.0000   83.059   20.613  ?   ?    79.281   11.692 0.000000 11.69175 
1 1 1    1   43    1 o   35.904   12.704   16.551   13.064   0.0000   0.0000   16.551   13.064  ?   ?    35.904   12.704 0.000000 12.70423 
1 1 1    1   43    2 o   21.613   9.3782   0.1866   8.6102   5.5099   11.711  -6.0755   12.702   27.703   11.416   22.956   10.550 4.746296 15.54426 
1 1 1    1   43    3 o   51.541   9.0819   33.761   10.339   44.832   13.621   18.712   15.880   58.665   10.514   37.946   13.930 20.71933 17.45263 
1 1 1    1   43    4 o   79.776   7.2785   77.503   13.165   88.558   17.786   64.108   19.578   83.717   9.4314   68.380   12.964 15.33740 16.03165 
1 1 1    1   43    5 o   47.676   9.7038   29.416   10.245   40.737   14.076   16.664   14.939   55.161   11.504   36.326   13.480 18.83469 17.72127 
1 1 1    1   43    6 o   66.677   8.0175   55.042   12.009   52.142   16.757   58.105   17.220   62.013   12.222   65.847   11.843 -3.834675 17.01892 
1 1 1    1   43    7 o   35.262   12.505   16.016   12.662   16.016   12.662   0.0000   0.0000   35.262   12.505  ?   ?  0.000000 12.50473 
1 1 1    1   43    8 o   21.833   9.4521   0.4729   8.7064  -5.4727   13.376   4.8433   11.468   23.741   10.879   27.011   11.229 -3.269632 15.63479 
1 1 1    1   43    9 o   45.697   11.025   27.999   11.416   36.649   15.589   17.995   16.764   50.956   13.230   37.481   14.201 13.47530 19.40903 
1 1 1    1   43   10 o   57.461   9.3804   42.249   11.930   40.790   17.134   43.622   16.622   53.277   13.889   55.689   13.219 -2.411762 19.17406 
1 1 1    1   43   11 o   71.241   12.734   69.856   20.033   0.0000   0.0000   69.856   20.033  ?   ?    71.241   12.734 0.000000 12.73394 
1 1 1    1   43   12 o   35.039   11.475   16.349   10.626  -0.3470   15.830   30.041   14.336   27.600   12.313   45.938   13.020 -18.33787 17.92012 
1 1 1    1   43   13 o   33.586   11.219   14.907   10.141   32.913   15.657   1.8939   13.310   47.412   13.661   26.580   11.595 20.83223 17.91869 
1 1 1    1   43   15 o   32.365   12.731   12.245   13.846   12.245   13.846   0.0000   0.0000   32.365   12.731  ?   ?  0.000000 12.73116 
1 1 1    1   44    0 o   23.417   9.1720   4.9949   7.1604   12.716   8.8479  -9.6594   12.190   31.410   10.479   20.915   9.8496 10.49504 14.38120 
1 1 1    1   44    1 o   48.139   9.8484   30.464   10.502   12.260   13.926   54.462   15.990   32.694   12.796   63.534   11.397 -30.83925 17.13551 
1 1 1    1   44    2 o   26.767   11.558   2.7469   12.951   0.0000   0.0000   2.7469   12.951  ?   ?    26.767   11.558 0.000000 11.55798 
1 1 1    1   44    3 o   19.928   8.7883  -0.8458   7.8356   3.5670   10.036  -7.7374   12.541   24.890   10.437   21.949   10.224 2.940571 14.61039 
1 1 1    1   44    4 o   69.094   7.6990   59.171   11.988   70.037   16.122   45.732   17.929   73.618   9.7957   55.954   14.010 17.66446 17.09503 
1 1 1    1   44    5 o   13.755   6.7411 -13.0461   7.2041 -22.3518   10.004  -3.0233   10.383   15.039   7.4744   21.676   9.7957 -6.637138 12.32168 
1 1 1    1   44    6 o   15.904   7.4950  -6.6828   7.0807 -14.2728   9.1202   4.8337   11.234   15.978   7.7770   26.636   11.097 -10.65812 13.55083 
1 1 1    1   44    7 o   36.499   10.848   17.957   9.7405   20.725   14.001   15.361   13.560   38.546   13.181   34.625   12.844 3.920204 18.40363 
1 1 1    1   44    8 o   61.626   14.364   56.002   19.917   56.002   19.917   0.0000   0.0000   61.626   14.364  ?   ?  0.000000 14.36449 
1 1 1    1   44    9 o   83.566   7.9220   86.975   14.995   96.078   21.355   78.121   21.061   84.593   11.294   74.764   12.745 9.828766 17.02866 
1 1 1    1   44   10 o   25.966   10.504   5.8464   9.6934   7.2730   14.058   4.5535   13.384   29.618   12.382   27.783   11.869 1.834564 17.15182 
1 1 1    1   44   11 o   43.816   11.672   27.015   11.934   17.873   17.417   35.104   16.384   36.529   14.306   48.183   14.002 -11.65447 20.01813 
1 1 1    1   44   12 o   55.754   13.037   45.260   16.363   0.0000   0.0000   45.260   16.363  ?   ?    55.754   13.037 0.000000 13.03664 
1 1 1    1   44   13 o   28.884   12.407   5.5409   14.774   5.5409   14.774   0.0000   0.0000   28.884   12.407  ?   ?  0.000000 12.40720 
1 1 1    1   44   14 o   30.237   12.722   8.1320   14.989   8.1320   14.989   0.0000   0.0000   30.237   12.722  ?   ?  0.000000 12.72221 
1 1 1    1   45    0 o   23.670   9.8220   3.7335   8.7512   16.973   12.799  -7.8911   11.993   35.198   12.562   21.154   9.9007 14.04426 15.99490 
1 1 1    1   45    1 o   20.327   9.1195  -1.9369   8.8142  -5.2481   12.230   1.6416   12.714   22.368   10.306   25.761   11.283 -3.393099 15.28109 
1 1 1    1   45    2 o   32.324   10.562   13.910   9.0041   1.1192   13.304   24.721   12.231   25.966   11.451   41.635   12.098 -15.66836 16.65822 
1 1 1    1   45    3 o   46.690   13.032   31.985   14.477   0.0000   0.0000   31.985   14.477  ?   ?    46.690   13.032 0.000000 13.03174 
1 1 1    1   45    4 o   42.193   13.677   26.605   15.115   0.0000   0.0000   26.605   15.115  ?   ?    42.193   13.677 0.000000 13.67729 
1 1 1    1   45    5 o   21.247   9.1135   1.3191   7.9498   1.4929   11.784   1.1740   10.770   24.911   10.888   23.890   10.426 1.021049 15.07433 
1 1 1    1   45    6 o   45.013   10.263   27.511   10.354   34.748   14.531   20.047   14.757   48.683   12.839   37.345   13.470 11.33801 18.60836 
1 1 1    1   45    7 o   27.308   10.748   7.8721   9.8723   8.6385   14.528   7.2146   13.457   30.233   12.609   28.920   12.104 1.313198 17.47857 
1 1 1    1   45    8 o   25.611   11.413   0.3763   13.559   0.3763   13.559   0.0000   0.0000   25.611   11.413  ?   ?  0.000000 11.41290 
1 1 1    1   45    9 o   46.577   14.428   34.277   16.987   34.277   16.987   0.0000   0.0000   46.577   14.428  ?   ?  0.000000 14.42776 
1 1 1    1   45   10 o   23.152   10.169   0.7641   10.393  -2.2950   15.459   3.2871   14.039   25.833   11.783   27.150   11.875 -1.316427 16.72887 
1 1 1    1   45   11 o   53.198   14.622   44.933   18.382   44.933   18.382   0.0000   0.0000   53.198   14.622  ?   ?  0.000000 14.62238 
1 1 1    1   45   12 o   23.686   10.868  -3.8858   13.409  -3.8858   13.409   0.0000   0.0000   23.686   10.868  ?   ?  0.000000 10.86795 
1 1 1    1   46    0 o   25.988   11.339   3.1337   12.736   3.1337   12.736   0.0000   0.0000   25.988   11.339  ?   ?  0.000000 11.33943 
1 1 1    1   46    1 o   33.932   10.812   16.169   9.4745  -8.9693   13.806   38.545   13.026   22.107   10.433   52.139   11.230 -30.03194 15.32818 
1 1 1    1   46    2 o   42.340   10.519   25.124   10.164   31.095   14.710   19.667   14.062   44.767   13.337   36.355   13.144 8.411259 18.72555 
1 1 1    1   46    3 o   28.502   10.555   10.206   9.1520   27.931   13.382  -5.3692   12.544   42.928   12.704   22.231   10.311 20.69717 16.36188 
1 1 1    1   46    4 o   42.668   13.713   28.753   15.215   0.0000   0.0000   28.753   15.215  ?   ?    42.668   13.713 0.000000 13.71304 
1 1 1    1   46    5 o   14.219   7.1036 -22.6941   9.5415   0.0000   0.0000 -22.6941   9.5415  ?   ?    14.219   7.1036 0.000000 7.103633 
1 1 1    1   46    6 o   19.210   8.5695  -1.0873   7.6650 -10.1763   10.043   11.593   11.862   18.046   8.6245   30.401   11.835 -12.35485 14.64402 
1 1 1    1   46    7 o   43.381   11.515   27.361   11.641   50.017   16.397   4.3364   16.530   57.977   12.690   28.696   12.705 29.28146 17.95673 
1 1 1    1   46    8 o   27.762   11.128   8.3548   10.771   12.255   14.740   3.8860   15.778   31.717   12.908   28.134   12.436 3.582613 17.92455 
1 1 1    1   46    9 o   26.257   11.929  -0.8009   15.645  -0.8009   15.645   0.0000   0.0000   26.257   11.929  ?   ?  0.000000 11.92906 
1 1 1    1   46   10 o   39.656   14.370   24.943   16.821   24.943   16.821   0.0000   0.0000   39.656   14.370  ?   ?  0.000000 14.37018 
1 1 1    1   47    0 o   17.080   8.1088  -7.6376   8.5821 -16.2874   11.644   2.6508   12.699   17.773   8.6808   25.240   11.157 -7.466383 14.13618 
1 1 1    1   47    1 o   47.914   13.817   37.747   16.010   37.747   16.010   0.0000   0.0000   47.914   13.817  ?   ?  0.000000 13.81714 
1 1 1    1   47    2 o   16.486   7.8591  -8.1368   8.2304   6.0761   11.374 -23.7573   11.924   26.260   11.068   16.422   8.1615 9.838415 13.75158 
1 1 1    1   47    3 o   16.527   7.8883  -8.4395   8.3427 -15.3813   11.548  -0.8607   12.066   17.956   8.7421   23.316   10.546 -5.360460 13.69849 
1 1 1    1   47    4 o   31.112   10.708   13.530   9.2445   13.447   13.706   13.599   12.522   31.663   12.599   31.523   12.190 0.1402149 17.53131 
1 1 1    1   47    5 o   42.775   13.742   29.805   15.280   0.0000   0.0000   29.805   15.280  ?   ?    42.775   13.742 0.000000 13.74156 
1 1 1    1   47    6 o   28.968   12.345   7.8774   14.417   0.0000   0.0000   7.8774   14.417  ?   ?    28.968   12.345 0.000000 12.34508 
1 1 1    1   48    0 o   20.469   9.0421   0.4415   8.3281   11.858   11.373 -12.7565   12.228   29.614   11.571   19.138   9.2410 10.47623 14.80845 
1 1 1    2  -47    0 o   35.267   10.936   17.705   9.7569   43.845   15.127  -0.9183   12.768   54.435   12.400   24.119   10.885 30.31619 16.49942 
1 1 1    2  -47    1 o   22.470   9.4490   3.1721   8.2606   4.3888   11.408   1.8311   11.977   25.641   10.956   24.719   10.885 0.9214420 15.44379 
1 1 1    2  -47    2 o   72.057   8.7918   68.188   14.223   60.316   20.375   75.669   19.862   60.974   14.741   71.591   12.560 -10.61727 19.36616 
1 1 1    2  -47    3 o   33.616   11.731   16.305   11.112   5.8235   16.252   25.506   15.228   28.938   12.713   39.850   13.742 -10.91262 18.72083 
1 1 1    2  -47    4 o   25.153   11.215   1.3573   13.113   1.3573   13.113   0.0000   0.0000   25.153   11.215  ?   ?  0.000000 11.21521 
1 1 1    2  -47    5 o   35.096   13.427   18.720   15.078   18.720   15.078   0.0000   0.0000   35.096   13.427  ?   ?  0.000000 13.42720 
1 1 1    2  -47    6 o   20.499   9.3115  -2.1440   9.5277  -0.4607   13.001  -4.0970   14.004   24.186   10.943   23.544   10.911 0.6419582 15.45271 
1 1 1    2  -47    7 o   28.126   10.970   9.8169   10.207   25.094   13.871  -8.2255   15.074   39.541   13.119   22.957   10.854 16.58422 17.02678 
1 1 1    2  -47    8 o   19.076   8.6693  -2.2201   8.2709   13.590   11.338 -20.2051   12.092   31.102   11.702   17.287   8.5235 13.81558 14.47720 
1 1 1    2  -47    9 o   33.597   13.041   17.088   14.370   0.0000   0.0000   17.088   14.370  ?   ?    33.597   13.041 0.000000 13.04076 
1 1 1    2  -47   10 o   23.285   10.630  -1.3946   12.614   0.0000   0.0000  -1.3946   12.614  ?   ?    23.285   10.630 0.000000 10.62987 
1 1 1    2  -47   11 o   28.791   12.367   8.6393   14.678   8.6393   14.678   0.0000   0.0000   28.791   12.367  ?   ?  0.000000 12.36698 
1 1 1    2  -47   12 o   41.108   11.509   25.917   11.273   18.377   16.467   32.568   15.466   33.956   13.707   43.498   13.809 -9.541813 19.45727 
1 1 1    2  -46    0 o   32.913   12.502   14.529   13.012   0.0000   0.0000   14.529   13.012  ?   ?    32.913   12.502 0.000000 12.50207 
1 1 1    2  -46    1 o   23.299   9.6145   4.0918   8.3215   5.9653   11.726   2.1909   11.812   26.947   11.290   24.966   10.906 1.981377 15.69731 
1 1 1    2  -46    2 o   26.698   10.328   7.9942   8.9908   14.219   12.495   1.3119   12.946   32.549   12.277   25.367   11.237 7.182173 16.64265 
1 1 1    2  -46    3 o   50.622   10.426   35.345   11.696   23.085   18.038   44.241   15.365   38.473   14.694   54.807   12.506 -16.33460 19.29539 
1 1 1    2  -46    4 o   33.947   11.398   16.298   10.467   4.4008   14.142   30.709   15.565   27.497   11.974   44.046   13.836 -16.54861 18.29827 
1 1 1    2  -46    5 f   22.184   9.4192   2.5732   8.3393  -2.6669   11.338   8.7487   12.309   22.205   10.114   28.758   11.761 -6.552885 15.51200 
1 1 1    2  -46    6 o   33.668   12.151   16.155   12.011   16.155   12.011   0.0000   0.0000   33.668   12.151  ?   ?  0.000000 12.15116 
1 1 1    2  -46    7 o   60.555   9.1537   48.791   12.311   28.989   18.001   66.192   16.874   41.510   14.889   68.568   11.115 -27.05821 18.58018 
1 1 1    2  -46    8 o   45.362   11.050   29.619   11.384   62.614   16.755   1.3306   15.514   66.145   11.465   26.730   12.037 39.41444 16.62318 
1 1 1    2  -46    9 o   44.472   11.014   28.595   11.169   32.734   16.406   25.019   15.249   44.331   14.239   39.327   13.741 5.004028 19.78795 
1 1 1    2  -46   11 o   62.284   13.151   60.352   18.188   0.0000   0.0000   60.352   18.188  ?   ?    62.284   13.151 0.000000 13.15133 
1 1 1    2  -46   12 o   27.818   10.899   9.6411   10.114   8.0338   14.982   10.987   13.709   28.808   12.435   29.859   12.333 -1.050999 17.51396 
1 1 1    2  -46   13 o   30.905   12.613   12.940   14.121   0.0000   0.0000   12.940   14.121  ?   ?    30.905   12.613 0.000000 12.61309 
1 1 1    2  -46   14 o   34.897   11.537   18.649   10.730   19.680   15.657   17.736   14.734   34.764   13.579   33.636   13.162 1.128242 18.91106 
1 1 1    2  -46   15 o   40.136   11.515   24.859   11.147   27.568   16.397   22.532   15.199   39.308   14.196   36.422   13.581 2.885357 19.64591 
1 1 1    2  -46   16 o   27.152   12.066   5.3602   15.046   5.3602   15.046   0.0000   0.0000   27.152   12.066  ?   ?  0.000000 12.06579 
1 1 1    2  -46   17 o   32.317   13.303   16.200   15.878   16.200   15.878   0.0000   0.0000   32.317   13.303  ?   ?  0.000000 13.30268 
1 1 1    2  -45    0 o   37.694   10.298   19.295   9.1492   5.3122   14.619   28.297   11.730   28.847   12.366   45.077   11.358 -16.22972 16.79049 
1 1 1    2  -45    1 o   53.801   13.964   43.352   17.371   0.0000   0.0000   43.352   17.371  ?   ?    53.801   13.964 0.000000 13.96394 
1 1 1    2  -45    3 o   20.423   8.9088   0.1401   7.8566   7.6242   9.7267 -13.9085   13.326   27.203   10.680   20.576   9.8606 6.627481 14.53570 
1 1 1    2  -45    4 o   43.820   9.8161   25.669   9.6154   32.976   12.988   16.806   14.304   48.374   11.815   35.277   13.171 13.09712 17.69351 
1 1 1    2  -45    5 o   23.599   10.265   1.2987   10.369   1.2987   10.369   0.0000   0.0000   23.599   10.265  ?   ?  0.000000 10.26524 
1 1 1    2  -45    6 o   63.338   8.7363   51.601   12.348   39.355   17.895   62.728   17.059   50.193   14.648   67.495   11.433 -17.30204 18.58114 
1 1 1    2  -45    7 o   33.141   13.065   13.690   14.609   13.690   14.609   0.0000   0.0000   33.141   13.065  ?   ?  0.000000 13.06480 
1 1 1    2  -45    8 f   29.833   12.530   8.0254   14.500   8.0254   14.500   0.0000   0.0000   29.833   12.530  ?   ?  0.000000 12.53030 
1 1 1    2  -45    9 o   44.295   14.363   31.048   16.667   31.048   16.667   0.0000   0.0000   44.295   14.363  ?   ?  0.000000 14.36276 
1 1 1    2  -45   10 o   65.821   8.7242   56.294   12.840   69.465   18.671   44.476   17.686   69.683   12.129   53.184   14.228 16.49867 18.69608 
1 1 1    2  -45   11 o   26.169   11.447   3.0796   13.047   0.0000   0.0000   3.0796   13.047  ?   ?    26.169   11.447 0.000000 11.44654 
1 1 1    2  -45   12 o   37.561   13.347   21.769   14.433   0.0000   0.0000   21.769   14.433  ?   ?    37.561   13.347 0.000000 13.34730 
1 1 1    2  -45   13 o   19.028   8.8195  -4.7001   9.1566  -1.3972   13.399  -7.5940   12.542   24.228   11.020   21.274   10.010 2.953928 14.88743 
1 1 1    2  -45   14 o   38.737   11.449   22.338   10.874   0.4694   16.004   41.091   14.820   26.487   12.046   51.791   12.604 -25.30346 17.43441 
1 1 1    2  -45   15 o   50.025   14.683   43.073   17.937   43.073   17.937   0.0000   0.0000   50.025   14.683  ?   ?  0.000000 14.68331 
1 1 1    2  -45   16 o   27.799   10.952   9.6376   10.262  -3.3396   15.459   19.862   13.722   24.528   11.400   35.334   12.952 -10.80610 17.25470 
1 1 1    2  -45   17 o   34.352   11.178   17.841   10.091   20.675   13.708   14.489   14.909   35.620   12.963   31.713   12.954 3.906775 18.32586 
1 1 1    2  -45   18 o   26.141   11.850   2.4226   15.332   2.4226   15.332   0.0000   0.0000   26.141   11.850  ?   ?  0.000000 11.84951 
1 1 1    2  -45   19 o   34.111   13.658   19.531   16.207   19.531   16.207   0.0000   0.0000   34.111   13.658  ?   ?  0.000000 13.65825 
1 1 1    2  -44    0 o   42.473   10.661   24.141   10.363   23.795   13.352   24.665   16.434   41.265   12.793   41.592   14.279 -0.3263702 19.17138 
1 1 1    2  -44    1 o   47.504   9.3953   29.201   9.8689   28.935   13.459   29.509   14.514   45.477   12.517   45.554   13.162 -0.7709503E-01 18.16322 
1 1 1    2  -44    2 o   26.709   11.348   3.6420   12.119   0.0000   0.0000   3.6420   12.119  ?   ?    26.709   11.348 0.000000 11.34810 
1 1 1    2  -44    3 o   80.797   10.841   85.916   19.574   0.0000   0.0000   85.916   19.574  ?   ?    80.797   10.841 0.000000 10.84099 
1 1 1    2  -44    4 o   42.915   9.9799   24.358   9.6319   28.348   13.219   19.841   14.063   44.936   12.419   37.985   13.201 6.951340 18.12440 
1 1 1    2  -44    5 o   23.385   10.020   1.7621   9.5894   10.962   15.396  -4.0691   12.257   32.586   13.218   23.083   10.515 9.502815 16.89026 
1 1 1    2  -44    6 f   36.824   11.419   18.467   10.638   19.179   16.983   18.007   13.647   37.726   14.294   36.481   12.977 1.245510 19.30578 
1 1 1    2  -44    7 o   23.510   10.795  -5.1678   13.262  -5.1678   13.262   0.0000   0.0000   23.510   10.795  ?   ?  0.000000 10.79493 
1 1 1    2  -44    8 o   50.641   14.107   38.280   16.983   38.280   16.983   0.0000   0.0000   50.641   14.107  ?   ?  0.000000 14.10688 
1 1 1    2  -44    9 o   29.596   12.416   7.0281   14.212   7.0281   14.212   0.0000   0.0000   29.596   12.416  ?   ?  0.000000 12.41636 
1 1 1    2  -44   11 o   54.386   9.8873   39.230   11.873   41.619   17.368   37.135   16.269   52.371   14.139   49.687   13.795 2.684223 19.75328 
1 1 1    2  -44   12 o   35.290   13.675   16.706   15.782   16.706   15.782   0.0000   0.0000   35.290   13.675  ?   ?  0.000000 13.67529 
1 1 1    2  -44   13 o   58.980   13.113   51.224   17.271   0.0000   0.0000   51.224   17.271  ?   ?    58.980   13.113 0.000000 13.11326 
1 1 1    2  -44   14 o   25.650   10.588   5.4914   10.097   26.186   15.058 -11.4167   13.611   41.215   13.668   21.318   10.147 19.89739 17.02266 
1 1 1    2  -44   15 o   21.530   9.6029  -0.7458   9.6216   6.9494   14.301  -7.1089   13.005   28.838   12.293   22.049   10.317 6.789165 16.04809 
1 1 1    2  -44   16 o   21.409   10.174 -10.2772   13.575 -10.2772   13.575   0.0000   0.0000   21.409   10.174  ?   ?  0.000000 10.17392 
1 1 1    2  -44   17 f   36.467   11.753   19.873   11.171   17.426   16.706   21.851   15.024   34.420   13.838   37.115   13.562 -2.695717 19.37511 
1 1 1    2  -44   18 o   49.356   9.7739   33.826   10.667   56.978   15.575   13.368   14.640   62.740   11.242   31.551   12.856 31.18887 17.07766 
1 1 1    2  -44   19 o   46.335   14.961   38.771   18.096   38.771   18.096   0.0000   0.0000   46.335   14.961  ?   ?  0.000000 14.96095 
1 1 1    2  -44   20 o   16.090   7.9202 -16.8876   10.295 -16.8876   10.295   0.0000   0.0000   16.090   7.9202  ?   ?  0.000000 7.920249 
1 1 1    2  -43    0 o   27.322   9.9965   8.2869   8.1674   8.0848   10.943   8.5411   12.272   28.885   11.331   30.011   11.928 -1.125877 16.45261 
1 1 1    2  -43    1 o   52.661   8.0732   34.486   9.4358   25.770   13.891   41.953   12.857   43.170   12.984   56.948   10.224 -13.77724 16.52658 
1 1 1    2  -43    2 o   51.020   9.0651   33.049   10.214   34.036   13.990   31.923   14.948   49.913   12.305   47.794   13.205 2.119263 18.05003 
1 1 1    2  -43    3 f   90.184   10.980  105.671   22.233   0.0000   0.0000  105.671   22.233  ?   ?    90.184   10.980 0.000000 10.98023 
1 1 1    2  -43    4 o   57.099   12.435   44.500   15.815   0.0000   0.0000   44.500   15.815  ?   ?    57.099   12.435 0.000000 12.43522 
1 1 1    2  -43    5 o   79.728   7.4960   77.723   13.540   87.897   19.332   67.927   18.970   82.516   10.454   71.154   12.060 11.36189 15.96014 
1 1 1    2  -43    6 o   42.455   13.501   25.341   14.779   25.341   14.779   0.0000   0.0000   42.455   13.501  ?   ?  0.000000 13.50149 
1 1 1    2  -43    7 f   26.790   10.524   6.7799   9.4507   2.1001   14.357   10.358   12.554   27.729   12.070   31.152   12.161 -3.422606 17.13451 
1 1 1    2  -43    8 o   59.789   9.5391   45.916   12.636   31.835   17.908   59.875   17.831   46.360   14.875   66.359   12.169 -19.99881 19.21882 
1 1 1    2  -43    9 o   42.357   13.405   25.557   14.583   0.0000   0.0000   25.557   14.583  ?   ?    42.357   13.405 0.000000 13.40470 
1 1 1    2  -43   10 o   40.426   13.970   23.282   15.741   23.282   15.741   0.0000   0.0000   40.426   13.970  ?   ?  0.000000 13.97042 
1 1 1    2  -43   11 f   23.305   9.9938   1.7405   9.5555  -1.3057   14.424   4.1232   12.756   26.034   11.674   27.294   11.621 -1.259727 16.47220 
1 1 1    2  -43   12 f   55.302   9.7517   40.052   11.911   51.849   17.574   30.027   16.200   60.254   13.097   44.850   14.120 15.40481 19.25881 
1 1 1    2  -43   13 o   27.207   10.805   7.2623   10.061   19.512   15.093  -2.5319   13.496   37.359   13.602   24.631   11.146 12.72832 17.58523 
1 1 1    2  -43   14 o   46.128   13.824   32.032   15.767   0.0000   0.0000   32.032   15.767  ?   ?    46.128   13.824 0.000000 13.82424 
1 1 1    2  -43   15 o   36.409   13.391   18.593   14.688   0.0000   0.0000   18.593   14.688  ?   ?    36.409   13.391 0.000000 13.39145 
1 1 1    2  -43   16 o   15.784   7.5519  -8.9668   7.7465 -22.3144   13.651  -2.6271   9.4079   18.713   9.1931   20.546   9.3009 -1.832876 13.07748 
1 1 1    2  -43   17 o   45.198   11.087   28.743   11.399   18.832   16.769   37.255   15.541   36.313   14.089   49.560   13.373 -13.24659 19.42513 
1 1 1    2  -43   18 o   54.010   10.280   39.945   12.263   33.969   18.180   44.934   16.611   45.212   15.019   54.225   13.433 -9.013119 20.14956 
1 1 1    2  -43   19 o   46.012   10.500   29.714   10.830   33.318   15.157   25.954   15.480   45.937   13.501   40.273   13.857 5.663792 19.34672 
1 1 1    2  -43   20 o   50.279   14.769   43.062   18.140   43.062   18.140   0.0000   0.0000   50.279   14.769  ?   ?  0.000000 14.76852 
1 1 1    2  -43   21 o   20.863   10.044 -12.8834   14.188 -12.8834   14.188   0.0000   0.0000   20.863   10.044  ?   ?  0.000000 10.04394 
1 1 1    2  -43   22 o   45.463   13.942   35.606   15.911   35.606   15.911   0.0000   0.0000   45.463   13.942  ?   ?  0.000000 13.94219 
1 1 1    2  -42    0 o   25.089   10.948   0.0003   11.873   0.0003   11.873   0.0000   0.0000   25.089   10.948  ?   ?  0.000000 10.94774 
1 1 1    2  -42    1 o   52.454   8.0519   33.891   9.3735   31.872   15.335   35.096   11.844   48.307   13.386   52.355   10.235 -4.047264 16.85024 
1 1 1    2  -42    2 o   82.699   6.6503   81.791   12.502  100.832   18.545   65.931   16.925   90.329   9.0789   71.963   10.575 18.36546 13.93739 
1 1 1    2  -42    3 o   63.967   8.2295   50.266   11.789   55.788   16.801   44.911   16.545   65.416   11.629   57.800   12.822 7.616524 17.31052 
1 1 1    2  -42    4 o   40.364   9.9994   21.013   9.2046   13.832   12.554   29.362   13.536   34.151   12.409   46.730   12.423 -12.57889 17.55882 
1 1 1    2  -42    6 o   42.747   13.362   24.829   14.534   0.0000   0.0000   24.829   14.534  ?   ?    42.747   13.362 0.000000 13.36195 
1 1 1    2  -42    7 o   43.832   9.9369   24.799   9.7537   18.346   13.274   32.371   14.379   37.611   12.835   48.757   12.730 -11.14573 18.07726 
1 1 1    2  -42    8 o   29.783   12.169   7.0037   13.163   0.0000   0.0000   7.0037   13.163  ?   ?    29.783   12.169 0.000000 12.16929 
1 1 1    2  -42    9 f   23.073   9.9144   1.0189   9.4398   15.830   14.101 -11.0084   12.707   35.807   13.130   21.285   10.034 14.52169 16.52468 
1 1 1    2  -42   10 o   70.630   8.2571   61.705   13.117   59.345   19.364   63.707   17.832   65.640   13.324   69.451   11.610 -3.810783 17.67263 
1 1 1    2  -42   11 o   44.386   14.248   28.059   16.428   28.059   16.428   0.0000   0.0000   44.386   14.248  ?   ?  0.000000 14.24778 
1 1 1    2  -42   12 o   35.706   13.716   15.456   15.776   15.456   15.776   0.0000   0.0000   35.706   13.716  ?   ?  0.000000 13.71566 
1 1 1    2  -42   13 f   41.991   10.612   23.581   10.219   31.644   16.397   18.461   13.066   46.601   14.126   37.033   12.731 9.568687 19.01687 
1 1 1    2  -42   14 o   32.733   11.328   13.800   10.350   1.3127   15.572   23.681   13.853   28.052   12.379   40.899   13.079 -12.84673 18.00853 
1 1 1    2  -42   15 o   62.105   8.5506   48.868   11.851   51.677   16.498   45.874   17.035   61.063   12.212   56.429   13.374 4.634037 18.11110 
1 1 1    2  -42   16 f   21.026   9.8626  -8.5287   12.012   0.0000   0.0000  -8.5287   12.012  ?   ?    21.026   9.8626 0.000000 9.862595 
1 1 1    2  -42   17 o   18.662   8.6587  -5.5333   8.8592 -23.8403   14.231   6.0504   11.320   19.019   9.3520   27.136   11.207 -8.117256 14.59677 
1 1 1    2  -42   18 o   33.138   11.290   14.849   10.270   12.255   16.052   16.647   13.363   32.865   13.435   34.868   12.782 -2.002663 18.54361 
1 1 1    2  -42   19 o   26.519   10.616   6.9046   9.7896   14.196   15.235   1.7765   12.776   33.509   13.300   25.663   11.273 7.845726 17.43484 
1 1 1    2  -42   20 o   27.958   10.857   8.9197   9.9645   20.328   15.266   0.4505   13.153   37.054   13.648   25.200   11.235 11.85418 17.67747 
1 1 1    2  -42   21 o   27.313   10.145   9.1460   8.4654   19.109   13.008   1.8270   11.149   35.951   12.681   24.146   10.571 11.80507 16.50936 
1 1 1    2  -42   22 o   21.635   10.328 -11.3340   14.314 -11.3340   14.314   0.0000   0.0000   21.635   10.328  ?   ?  0.000000 10.32773 
1 1 1    2  -42   23 o   66.692   14.103   71.930   20.886   71.930   20.886   0.0000   0.0000   66.692   14.103  ?   ?  0.000000 14.10258 
1 1 1    2  -41    0 o   12.662   6.0160  -5.6921   4.7414 -13.4314   9.1642  -2.8631   5.5406   16.573   8.0018   15.703   7.1201 0.8701677 10.71096 
1 1 1    2  -41    1 o   19.189   8.8383  -5.8995   8.9857  -5.8995   8.9857   0.0000   0.0000   19.189   8.8383  ?   ?  0.000000 8.838305 
1 1 1    2  -41    2 o  101.800   9.9382  127.795   22.898  127.795   22.898   0.0000   0.0000  101.800   9.9382  ?   ?  0.000000 9.938194 
1 1 1    2  -41    3 o   69.508   6.9938   57.765   10.993   61.589   16.140   54.456   15.014   70.169   10.343   65.954   10.264 4.214790 14.57156 
1 1 1    2  -41    4 o   78.127   10.371   76.205   18.116   76.205   18.116   0.0000   0.0000   78.127   10.371  ?   ?  0.000000 10.37097 
1 1 1    2  -41    5 o   74.063   7.3893   65.873   12.379   70.977   17.198   60.387   17.830   75.423   10.209   68.595   11.762 6.827934 15.57454 
1 1 1    2  -41    6 o   94.810   10.063  111.515   21.539   0.0000   0.0000  111.515   21.539  ?   ?    94.810   10.063 0.000000 10.06335 
1 1 1    2  -41    7 o   48.041   13.320   30.950   15.180   0.0000   0.0000   30.950   15.180  ?   ?    48.041   13.320 0.000000 13.32012 
1 1 1    2  -41    8 o   35.555   10.604   16.074   9.2945   10.447   12.677   22.614   13.667   32.063   12.301   41.481   12.956 -9.417961 17.86523 
1 1 1    2  -41    9 o   21.898   9.6358  -1.2496   9.3711   5.6875   14.316  -6.4502   12.396   30.191   12.548   22.822   10.463 7.368902 16.33835 
1 1 1    2  -41   10 o   41.339   11.172   22.322   10.837   23.818   16.240   21.121   14.551   42.293   14.198   40.194   13.439 2.098515 19.54946 
1 1 1    2  -41   11 o   48.753   10.575   30.741   11.478   22.409   17.006   37.713   15.556   41.267   14.504   52.804   12.951 -11.53627 19.44460 
1 1 1    2  -41   12 o   33.505   13.499   10.482   15.934   10.482   15.934   0.0000   0.0000   33.505   13.499  ?   ?  0.000000 13.49877 
1 1 1    2  -41   13 o   58.441   14.108   47.858   18.683   47.858   18.683   0.0000   0.0000   58.441   14.108  ?   ?  0.000000 14.10754 
1 1 1    2  -41   14 o   57.669   8.9674   41.864   11.470   32.081   18.037   48.506   14.863   47.173   14.905   60.835   11.065 -13.66125 18.56292 
1 1 1    2  -41   15 o   49.077   10.344   31.547   11.271   21.598   17.274   38.923   14.873   39.970   14.551   53.307   12.404 -13.33664 19.12075 
1 1 1    2  -41   16 o   44.316   10.999   26.383   11.121   42.307   17.205   14.953   14.576   54.355   13.788   34.949   13.242 19.40689 19.11698 
1 1 1    2  -41   17 o   29.216   11.900   7.5814   12.538   0.0000   0.0000   7.5814   12.538  ?   ?    29.216   11.900 0.000000 11.89970 
1 1 1    2  -41   18 o   63.476   8.9178   51.450   12.619   39.564   19.100   60.658   16.811   50.617   15.226   67.026   11.345 -16.40916 18.98790 
1 1 1    2  -41   19 o   30.962   11.190   12.063   10.190   2.6924   15.874   18.632   13.290   28.520   12.546   36.614   12.826 -8.093609 17.94146 
1 1 1    2  -41   20 o   19.306   8.9180  -5.0422   9.2441  -1.3589   14.661  -7.4728   11.910   25.865   11.669   21.188   9.9002 4.677536 15.30300 
1 1 1    2  -41   21 o   27.213   9.9671   8.8776   8.1226   17.828   13.312   3.5681   10.253   35.592   12.799   24.694   10.463 10.89843 16.53102 
1 1 1    2  -41   22 o   27.925   10.035   9.7329   8.1814  -5.0751   15.563   15.388   9.6176   24.927   11.534   33.396   10.916 -8.469521 15.88084 
1 1 1    2  -41   23 o   28.149   12.383   4.1903   15.465   4.1903   15.465   0.0000   0.0000   28.149   12.383  ?   ?  0.000000 12.38278 
1 1 1    2  -41   24 o   25.476   10.929   4.2475   11.437   4.2475   11.437   0.0000   0.0000   25.476   10.929  ?   ?  0.000000 10.92946 
1 1 1    2  -40    0 o   21.859   8.5774   3.6034   6.2718   2.4562   11.221   4.1246   7.5634   26.245   11.023   23.719   9.3847 2.526543 14.47702 
1 1 1    2  -40    1 o   72.648   6.7198   62.517   11.064   70.609   16.536   55.957   14.888   75.978   9.7158   67.428   9.9288 8.550850 13.89163 
1 1 1    2  -40    2 o   45.798   13.104   27.156   14.453   27.156   14.453   0.0000   0.0000   45.798   13.104  ?   ?  0.000000 13.10369 
1 1 1    2  -40    3 o   56.681   11.559   40.775   14.509   40.775   14.509   0.0000   0.0000   56.681   11.559  ?   ?  0.000000 11.55854 
1 1 1    2  -40    4 o   92.204   6.5373  100.291   13.729  112.843   20.289   89.691   18.645   96.489   9.2872   85.750   9.6523 10.73868 13.39473 
1 1 1    2  -40    5 o   51.896   10.708   33.937   12.316   0.0000   0.0000   33.937   12.316  ?   ?    51.896   10.708 0.000000 10.70788 
1 1 1    2  -40    6 o   59.783   8.3309   43.350   11.108   31.336   15.389   56.415   16.049   48.900   13.354   67.216   10.779 -18.31586 17.16202 
1 1 1    2  -40    7 o   20.001   9.4334 -11.1899   11.258   0.0000   0.0000 -11.1899   11.258  ?   ?    20.001   9.4334 0.000000 9.433443 
1 1 1    2  -40    8 o   24.931   11.030  -2.1809   12.436   0.0000   0.0000  -2.1809   12.436  ?   ?    24.931   11.030 0.000000 11.02974 
1 1 1    2  -40    9 o   23.830   9.8236   2.8466   8.6756   2.7716   11.542   2.9439   13.154   26.606   11.177   28.128   11.881 -1.521980 16.31229 
1 1 1    2  -40   10 o   36.160   11.448   16.359   10.636   19.220   16.138   14.163   14.141   39.686   14.113   35.565   13.130 4.120846 19.27579 
1 1 1    2  -40   11 o   64.860   8.9413   51.683   12.941   38.864   19.044   62.680   17.640   53.232   14.979   70.208   11.347 -16.97599 18.79131 
1 1 1    2  -40   12 o   46.304   13.512   28.700   15.229   0.0000   0.0000   28.700   15.229  ?   ?    46.304   13.512 0.000000 13.51246 
1 1 1    2  -40   13 o   30.426   11.212   10.053   10.305   9.5125   15.575   10.474   13.743   33.143   13.348   32.665   12.732 0.4778786 18.44669 
1 1 1    2  -40   14 o   73.103   12.546   70.211   20.269   70.211   20.269   0.0000   0.0000   73.103   12.546  ?   ?  0.000000 12.54621 
1 1 1    2  -40   15 o   20.913   9.3662  -2.7184   9.2539   4.6448   14.675  -7.5793   11.923   29.742   12.555   21.801   10.091 7.940405 16.10770 
1 1 1    2  -40   16 o   68.487   8.0371   57.542   12.379   72.944   19.612   47.344   15.959   74.567   11.871   59.670   12.082 14.89651 16.93768 
1 1 1    2  -40   17 f   25.287   10.469   3.8582   9.9112   25.423   15.492 -11.0849   12.896   42.811   13.844   21.442   10.108 21.36888 17.14148 
1 1 1    2  -40   18 o   25.696   11.157   1.2498   12.204   0.0000   0.0000   1.2498   12.204  ?   ?    25.696   11.157 0.000000 11.15737 
1 1 1    2  -40   19 o   20.567   9.3503  -3.8052   9.6324   0.0000   0.0000  -3.8052   9.6324  ?   ?    20.567   9.3503 0.000000 9.350343 
1 1 1    2  -40   20 f   25.150   9.5735   6.5238   7.6402  -3.9950   13.045   12.016   9.4261   23.831   10.853   30.916   10.803 -7.084650 15.31320 
1 1 1    2  -40   21 o   41.856   10.236   23.576   9.7385   25.550   17.251   22.653   11.798   41.433   14.605   40.163   11.940 1.270012 18.86397 
1 1 1    2  -40   22 o   29.912   10.154   11.540   8.3065  -3.1682   15.710   17.248   9.7864   25.996   11.866   35.453   10.946 -9.457186 16.14326 
1 1 1    2  -40   23 o   35.646   9.8586   17.228   8.3269   15.080   12.675   18.859   11.045   33.549   12.422   36.546   11.677 -2.996891 17.04908 
1 1 1    2  -40   24 o   18.267   8.6782  -9.2274   9.8601  -9.2274   9.8601   0.0000   0.0000   18.267   8.6782  ?   ?  0.000000 8.678221 
1 1 1    2  -40   25 o   32.920   12.315   14.905   12.519   14.905   12.519   0.0000   0.0000   32.920   12.315  ?   ?  0.000000 12.31544 
1 1 1    2  -39    0 o   78.355   6.6705   72.287   11.868   66.394   17.327   77.496   16.290   73.623   10.569   80.307   9.0031 -6.683350 13.88349 
1 1 1    2  -39    1 o   97.497   10.016  114.920   22.069  114.920   22.069   0.0000   0.0000   97.497   10.016  ?   ?  0.000000 10.01614 
1 1 1    2  -39    2 o   49.813   8.1537   29.981   8.9892   24.610   13.514   34.244   12.039   44.135   12.684   52.593   10.354 -8.458614 16.37370 
1 1 1    2  -39    3 o   82.948   10.067   83.494   18.752   83.494   18.752   0.0000   0.0000   82.948   10.067  ?   ?  0.000000 10.06722 
1 1 1    2  -39    5 o   86.099   6.7786   87.274   13.272   64.929   19.232  107.590   18.338   72.097   12.062   94.964   8.5138 -22.86691 14.76375 
1 1 1    2  -39    6 o   38.301   9.5140   18.192   8.3161   24.157   13.094   14.160   10.766   43.690   12.463   34.678   11.559 9.012108 16.99823 
1 1 1    2  -39    7 o   82.135   7.2145   79.828   13.446   81.299   18.751   78.271   19.293   81.638   10.244   79.810   10.823 1.827896 14.90260 
1 1 1    2  -39    8 o   38.302   13.256   17.263   14.174   0.0000   0.0000   17.263   14.174  ?   ?    38.302   13.256 0.000000 13.25587 
1 1 1    2  -39    9 o  109.833   9.7330  145.990   24.253   0.0000   0.0000  145.990   24.253  ?   ?   109.833   9.7330 0.000000 9.733045 
1 1 1    2  -39   10 o  113.110   6.7862  150.782   17.516  160.365   24.476  140.721   25.077  115.278   9.3416  107.357   10.316 7.921188 13.91732 
1 1 1    2  -39   11 o   75.817   7.5395   68.598   12.931   66.309   17.811   71.149   18.803   72.972   10.988   75.521   11.200 -2.548653 15.68963 
1 1 1    2  -39   12 o   78.592   7.9461   74.105   14.120   63.868   21.536   81.823   18.700   69.814   13.945   81.478   10.237 -11.66463 17.29886 
1 1 1    2  -39   13 o   18.817   8.7576  -7.4236   9.1719 -15.3388   15.338  -3.0180   11.443   23.044   10.911   23.497   10.477 -0.4535370 15.12669 
1 1 1    2  -39   14 o   24.185   9.9461   3.1027   8.8653   0.8162   12.580   5.3588   12.496   26.468   11.410   28.909   11.840 -2.441130 16.44271 
1 1 1    2  -39   15 f   81.739   11.920   85.398   21.679   85.398   21.679   0.0000   0.0000   81.739   11.920  ?   ?  0.000000 11.91994 
1 1 1    2  -39   16 o   79.924   10.992   80.898   19.608   80.898   19.608   0.0000   0.0000   79.924   10.992  ?   ?  0.000000 10.99247 
1 1 1    2  -39   17 o   83.083   7.7566   83.540   14.603  110.843   21.887   61.636   19.604   93.983   10.329   68.078   13.036 25.90540 16.63191 
1 1 1    2  -39   18 o   66.581   8.7459   54.860   13.027   49.406   19.940   58.921   17.206   59.345   14.727   67.293   11.570 -7.948414 18.72856 
1 1 1    2  -39   19 o   66.052   10.207   55.702   14.958   0.0000   0.0000   55.702   14.958  ?   ?    66.052   10.207 0.000000 10.20708 
1 1 1    2  -39   20 o   44.920   11.688   27.235   12.149   0.0000   0.0000   27.235   12.149  ?   ?    44.920   11.688 0.000000 11.68768 
1 1 1    2  -39   21 o   24.471   9.8214   4.8003   8.4009   14.938   15.866   0.8508   9.9030   35.384   13.712   23.293   10.083 12.09090 17.01947 
1 1 1    2  -39   22 o   16.155   7.1196  -0.8989   5.1343 -25.7446   10.091   7.7795   5.9640   14.459   7.2358   25.434   8.6042 -10.97504 11.24228 
1 1 1    2  -39   23 o   16.315   7.5629  -4.6407   6.7366   1.7936   10.767  -8.7800   8.6358   24.368   10.531   17.127   8.1322 7.241262 13.30502 
1 1 1    2  -39   24 f   42.496   9.4625   23.965   8.9815   8.1529   13.487   36.566   12.040   29.631   12.235   52.054   10.453 -22.42320 16.09204 
1 1 1    2  -39   25 o   38.740   12.774   21.960   13.159   21.960   13.159   0.0000   0.0000   38.740   12.774  ?   ?  0.000000 12.77441 
1 1 1    2  -39   26 o   53.669   11.453   40.662   13.662   40.662   13.662   0.0000   0.0000   53.669   11.453  ?   ?  0.000000 11.45347 
1 1 1    2  -38    0 o  118.352   9.6594  167.000   25.980  167.000   25.980   0.0000   0.0000  118.352   9.6594  ?   ?  0.000000 9.659430 
1 1 1    2  -38    1 o  116.379   6.4145  158.008   17.047  144.327   24.623  170.602   23.624  109.894   9.8793  120.105   8.6380 -10.21070 13.12308 
1 1 1    2  -38    2 o   38.797   9.5143   18.497   8.3963   23.191   14.267   16.010   10.385   43.347   13.185   36.467   11.279 6.880135 17.35069 
1 1 1    2  -38    3 o  113.783   8.9013  153.467   23.033   0.0000   0.0000  153.467   23.033  ?   ?   113.783   8.9013 0.000000 8.901262 
1 1 1    2  -38    4 o  143.573   6.6247  240.513   21.745  226.966   31.428  252.956   30.120  137.914   10.008  146.157   9.0336 -8.242493 13.48239 
1 1 1    2  -38    6 o  131.606   6.3965  202.020   19.240  197.548   27.715  206.180   26.731  128.833   9.4498  131.907   8.8919 -3.073990 12.97556 
1 1 1    2  -38    7 o  132.718   6.4020  205.530   19.420  178.572   27.922  230.791   27.029  122.095   10.065  139.744   8.4772 -17.64852 13.15937 
1 1 1    2  -38    8 o   92.113   10.307  102.444   21.391   0.0000   0.0000  102.444   21.391  ?   ?    92.113   10.307 0.000000 10.30659 
1 1 1    2  -38    9 o  117.968   6.7180  162.981   18.093  126.105   25.046  203.226   26.165  101.932   10.887  130.824   8.7751 -28.89168 13.98292 
1 1 1    2  -38   10 o   90.676   10.399   99.722   21.226   0.0000   0.0000   99.722   21.226  ?   ?    90.676   10.399 0.000000 10.39902 
1 1 1    2  -38   11 o   60.546   8.2413   44.018   11.142   34.609   14.907   55.928   16.772   52.142   12.610   67.185   11.290 -15.04286 16.92576 
1 1 1    2  -38   12 o   68.233   7.5837   55.435   11.662   51.366   15.753   60.370   17.348   64.332   11.081   69.795   11.223 -5.463028 15.77201 
1 1 1    2  -38   13 o   27.295   10.975   4.9928   10.512   18.111   17.967  -1.8345   12.962   40.263   14.811   25.817   11.347 14.44622 18.65804 
1 1 1    2  -38   14 o   42.896   11.212   23.305   11.147   49.785   20.103   11.548   13.395   61.499   14.497   33.795   12.719 27.70379 19.28554 
1 1 1    2  -38   15 o   53.920   9.8510   36.083   11.728   27.797   17.567   42.745   15.753   46.234   14.722   57.727   12.281 -11.49251 19.17203 
1 1 1    2  -38   16 o   88.894   12.005   99.823   23.839   99.823   23.839   0.0000   0.0000   88.894   12.005  ?   ?  0.000000 12.00490 
1 1 1    2  -38   17 o   68.954   13.613   62.629   20.754   62.629   20.754   0.0000   0.0000   68.954   13.613  ?   ?  0.000000 13.61280 
1 1 1    2  -38   18 o   29.471   10.644   9.5282   9.2184   36.247   17.463  -0.7928   10.854   51.681   14.271   23.863   10.439 27.81799 17.68118 
1 1 1    2  -38   19 o   40.041   10.187   20.560   9.3715   13.901   17.235   23.356   11.167   36.432   14.241   42.341   11.296 -5.908951 18.17739 
1 1 1    2  -38   20 o   65.948   7.1331   52.475   10.613   58.344   16.435   48.278   13.899   67.414   11.015   61.689   10.183 5.724781 15.00054 
1 1 1    2  -38   21 o   57.085   10.995   42.399   13.866   0.0000   0.0000   42.399   13.866  ?   ?    57.085   10.995 0.000000 10.99489 
1 1 1    2  -38   22 o   60.148   7.4594   44.292   10.065   54.396   15.658   37.177   13.140   64.556   10.972   53.025   11.163 11.53141 15.65278 
1 1 1    2  -38   23 f   88.493   6.7823   94.711   13.654   85.329   19.906  103.047   18.764   80.637   11.059   90.427   9.1787 -9.790031 14.37213 
1 1 1    2  -38   24 o   15.453   7.2871  -6.4866   6.7132   9.3351   10.619 -17.0186   8.6641   29.269   11.250   14.645   7.2196 14.62450 13.36774 
1 1 1    2  -38   25 o   95.166   6.5737  110.078   14.253  117.699   20.153  102.450   20.162   95.787   9.2942   88.475   10.122 7.311874 13.74212 
1 1 1    2  -38   26 o   16.137   7.7080  -9.0151   7.9980   0.0000   0.0000  -9.0151   7.9980  ?   ?    16.137   7.7080 0.000000 7.708000 
1 1 1    2  -38   27 o   39.394   12.881   22.935   13.390   22.935   13.390   0.0000   0.0000   39.394   12.881  ?   ?  0.000000 12.88054 
1 1 1    2  -38   28 o   47.886   13.099   34.759   14.792   34.759   14.792   0.0000   0.0000   47.886   13.099  ?   ?  0.000000 13.09905 
1 1 1    2  -37    0 o   91.348   8.8247   98.569   18.250   0.0000   0.0000   98.569   18.250  ?   ?    91.348   8.8247 0.000000 8.824741 
1 1 1    2  -37    1 o  115.945   6.4028  156.289   16.952  169.058   25.043  145.488   23.032  119.731   9.1943  111.046   9.1279 8.684937 12.95587 
1 1 1    2  -37    2 o  134.500   8.9686  212.794   27.495   0.0000   0.0000  212.794   27.495  ?   ?   134.500   8.9686 0.000000 8.968579 
1 1 1    2  -37    3 o  274.459   8.2125  880.122   51.613  863.370   73.581  896.349   72.417  268.991   11.962  274.466   11.535 -5.475616 16.61804 
1 1 1    2  -37    4 o  156.394   6.5761  284.184   23.524  254.213   33.723  312.594   32.832  146.557   10.099  163.180   8.8094 -16.62315 13.40136 
1 1 1    2  -37    5 o  118.072   6.3388  162.040   17.095  159.046   24.698  164.792   23.685  116.031   9.3647  118.326   8.7945 -2.294739 12.84680 
1 1 1    2  -37    6 o   59.969   10.959   43.831   14.511   43.831   14.511   0.0000   0.0000   59.969   10.959  ?   ?  0.000000 10.95889 
1 1 1    2  -37    7 o  139.894   9.3896  231.064   29.938  231.064   29.938   0.0000   0.0000  139.894   9.3896  ?   ?  0.000000 9.389597 
1 1 1    2  -37    8 o   35.830   9.8760   15.626   8.3723   5.4039   13.018   22.836   10.933   30.129   12.179   43.041   11.031 -12.91193 16.43190 
1 1 1    2  -37    9 o   57.839   8.3794   39.946   10.787   39.421   14.326   40.632   16.393   56.566   11.441   57.038   12.846 -0.4718246 17.20272 
1 1 1    2  -37   10 o   17.214   7.9514  -5.7074   7.3486  -6.2854   9.3466  -4.7716   11.892   19.785   9.0765   23.593   10.588 -3.807732 13.94604 
1 1 1    2  -37   11 o  100.132   9.7479  119.724   22.093   0.0000   0.0000  119.724   22.093  ?   ?   100.132   9.7479 0.000000 9.747865 
1 1 1    2  -37   12 o  102.716   9.7173  126.146   22.609   0.0000   0.0000  126.146   22.609  ?   ?   102.716   9.7173 0.000000 9.717318 
1 1 1    2  -37   13 o   17.996   8.1473  -3.7568   7.2210   10.363   9.0947 -27.8386   11.877   30.655   10.618   16.502   8.1919 14.15252 13.41071 
1 1 1    2  -37   14 o   95.022   7.3456  106.460   15.877  108.391   23.298  104.786   21.695   94.313   10.981   93.019   10.349 1.294411 15.08896 
1 1 1    2  -37   15 o  112.658   7.3387  149.654   18.850  154.133   28.696  146.255   25.000  112.247   11.306  110.059   10.019 2.187782 15.10591 
1 1 1    2  -37   16 o   46.144   11.570   26.972   12.215   19.895   20.168   31.072   15.350   42.172   15.660   49.095   13.308 -6.922783 20.55076 
1 1 1    2  -37   17 o   33.818   11.007   13.719   9.7844   34.626   19.281   6.4678   11.355   51.175   15.276   28.957   11.486 22.21764 19.11186 
1 1 1    2  -37   19 f   46.028   9.0459   26.300   9.2043   18.957   14.031   31.846   12.195   39.091   13.198   50.015   10.941 -10.92409 17.14298 
1 1 1    2  -37   20 o  109.070   6.5392  140.830   16.275  163.420   23.718  120.729   22.374  115.925   8.9954   98.875   10.009 17.05067 13.45693 
1 1 1    2  -37   21 o   38.514   9.6906   18.867   8.5476   5.0600   13.041   29.266   11.318   28.974   12.004   47.744   10.615 -18.76999 16.02405 
1 1 1    2  -37   23 o   29.686   9.9997   10.665   8.0554   25.878   12.407  -0.4202   10.591   43.961   11.985   23.536   10.304 20.42514 15.80515 
1 1 1    2  -37   24 o   32.370   9.9990   13.403   8.1654   11.340   12.465   14.955   10.807   32.008   12.217   34.226   11.582 -2.218262 16.83501 
1 1 1    2  -37   25 f   23.657   9.9614   2.6066   9.2002   0.0000   0.0000   2.6066   9.2002  ?   ?    23.657   9.9614 0.000000 9.961367 
1 1 1    2  -37   26 o   58.890   8.0101   43.420   10.534   35.669   15.602   49.914   14.279   49.672   13.397   61.459   10.513 -11.78743 17.02907 
1 1 1    2  -37   27 o   80.696   7.1246   80.174   13.044   96.909   19.108   65.569   17.851   86.200   9.8462   69.131   11.680 17.06940 15.27614 
1 1 1    2  -37   28 o   34.092   11.673   15.947   10.981   15.947   10.981   0.0000   0.0000   34.092   11.673  ?   ?  0.000000 11.67267 
1 1 1    2  -36    0 o   55.434   10.005   37.014   12.246   0.0000   0.0000   37.014   12.246  ?   ?    55.434   10.005 0.000000 10.00454 
1 1 1    2  -36    1 f  100.123   8.7480  117.619   19.877   0.0000   0.0000  117.619   19.877  ?   ?   100.123   8.7480 0.000000 8.747952 
1 1 1    2  -36    2 o   77.317   6.7375   69.688   11.823   63.978   16.681   75.452   16.759   73.250   10.211   79.890   9.3260 -6.639877 13.82887 
1 1 1    2  -36    3 o  168.773   6.6749  330.083   25.774  345.255   36.808  315.486   36.103  171.712   9.3863  164.024   9.6440 7.688400 13.45769 
1 1 1    2  -36    4 o  165.718   6.6149  318.221   25.079  312.043   36.012  324.039   34.947  163.098   9.6752  166.395   9.1973 -3.297134 13.34917 
1 1 1    2  -36    5 o   88.256   6.6236   90.623   13.303   99.225   19.766   83.500   17.987   91.673   9.5448   84.027   9.5046 7.646103 13.46996 
1 1 1    2  -36    6 o  309.976   8.8085  1121.14   62.530  1092.62   89.162  1148.74   87.717  302.994   12.866  311.164   12.321 -8.169739 17.81412 
1 1 1    2  -36    7 o  154.956   9.5438  281.917   33.738  281.917   33.738   0.0000   0.0000  154.956   9.5438  ?   ?  0.000000 9.543830 
1 1 1    2  -36    8 o  131.631   9.3669  203.652   28.081  203.652   28.081   0.0000   0.0000  131.631   9.3669  ?   ?  0.000000 9.366883 
1 1 1    2  -36    9 f  106.769   6.6799  132.587   16.268  119.548   23.325  144.936   22.700  100.355   10.284  111.014   8.9967 -10.65936 13.66396 
1 1 1    2  -36   10 o   42.013   9.8297   21.531   9.2981   25.528   12.673   16.872   13.684   45.542   11.980   38.594   13.033 6.947895 17.70280 
1 1 1    2  -36   11 o   91.072   6.8897   96.810   14.277   92.543   19.728  101.504   20.689   88.180   9.9315   92.400   9.9226 -4.220024 14.03900 
1 1 1    2  -36   12 o  134.765   9.4931  214.497   29.140   0.0000   0.0000  214.497   29.140  ?   ?   134.765   9.4931 0.000000 9.493116 
1 1 1    2  -36   13 o   89.629   10.293   96.163   20.766   0.0000   0.0000   96.163   20.766  ?   ?    89.629   10.293 0.000000 10.29325 
1 1 1    2  -36   14 o   15.488   7.3878  -9.4385   7.2945  -4.1660   9.0763 -19.0564   12.259   20.441   9.2052   19.039   9.2077 1.401785 13.01988 
1 1 1    2  -36   15 o   27.384   10.530   6.2754   9.3051   15.726   19.775   3.5879   10.545   40.348   15.392   26.626   10.887 13.72188 18.85298 
1 1 1    2  -36   16 o   60.352   8.8031   43.813   11.821   80.397   22.530   29.917   13.886   80.514   12.621   48.744   12.399 31.77047 17.69255 
1 1 1    2  -36   17 o   93.180   7.1739  102.260   15.206  129.377   25.665   87.593   18.876  103.108   11.029   85.181   9.8475 17.92667 14.78576 
1 1 1    2  -36   18 o   45.993   9.2146   26.014   9.3767   29.461   14.292   23.410   12.424   48.030   12.764   43.065   12.091 4.964912 17.58167 
1 1 1    2  -36   19 o   58.527   12.178   43.525   15.807   43.525   15.807   0.0000   0.0000   58.527   12.178  ?   ?  0.000000 12.17804 
1 1 1    2  -36   20 o   34.749   10.103   14.984   8.5272   11.422   13.126   17.585   11.216   33.484   12.593   37.610   11.736 -4.125835 17.21344 
1 1 1    2  -36   21 o   89.907   10.119   99.499   20.493   99.499   20.493   0.0000   0.0000   89.907   10.119  ?   ?  0.000000 10.11856 
1 1 1    2  -36   22 o   84.920   6.6434   85.625   12.830   92.754   19.388   80.070   17.113   86.622   9.9434   80.715   9.4260 5.906662 13.70111 
1 1 1    2  -36   23 o   47.173   11.866   29.207   12.819   0.0000   0.0000   29.207   12.819  ?   ?    47.173   11.866 0.000000 11.86611 
1 1 1    2  -36   24 o   22.065   9.6202  -0.4185   9.1518   0.0000   0.0000  -0.4185   9.1518  ?   ?    22.065   9.6202 0.000000 9.620217 
1 1 1    2  -36   25 o   55.027   8.2087   37.486   10.039   46.306   14.936   30.219   13.558   59.429   11.378   47.266   12.371 12.16278 16.80722 
1 1 1    2  -36   26 o   49.363   8.7749   30.820   9.5658   38.525   14.096   24.243   13.024   53.477   11.814   42.027   12.557 11.44981 17.24050 
1 1 1    2  -36   27 o   25.953   9.2488   7.7621   6.9347   15.498   9.7990   0.0000   9.8153   34.295   11.003   22.677   9.9234 11.61861 14.81703 
1 1 1    2  -36   28 f   52.530   8.4939   35.136   9.8796   38.068   14.653   32.692   13.378   51.909   12.470   48.260   12.112 3.648151 17.38408 
1 1 1    2  -36   29 o   53.353   11.391   39.403   13.508   39.403   13.508   0.0000   0.0000   53.353   11.391  ?   ?  0.000000 11.39068 
1 1 1    2  -36   30 o   70.588   11.288   68.698   17.651   68.698   17.651   0.0000   0.0000   70.588   11.288  ?   ?  0.000000 11.28797 
1 1 1    2  -35    0 o   46.646   8.0954   25.923   8.3428   28.656   11.859   23.244   11.739   48.579   10.915   43.749   11.541 4.829514 15.88500 
1 1 1    2  -35    1 o   73.087   6.5897   62.168   10.922   50.460   15.762   72.984   15.150   64.846   10.995   78.871   8.5136 -14.02503 13.90605 
1 1 1    2  -35    2 o  188.585   9.7090  415.174   41.833   0.0000   0.0000  415.174   41.833  ?   ?   188.585   9.7090 0.000000 9.709044 
1 1 1    2  -35    3 o  100.844   6.2974  117.798   14.486  107.574   20.921  127.212   20.077   95.656   9.6733  104.387   8.4622 -8.730431 12.85228 
1 1 1    2  -35    4 o   76.616   6.7617   68.323   11.754   69.690   16.647   66.964   16.600   76.787   9.6707   75.201   9.8669 1.586159 13.81587 
1 1 1    2  -35    5 o  169.035   6.6312  330.506   25.646  323.119   36.892  337.414   35.677  166.268   9.7212  170.092   9.1838 -3.824539 13.37326 
1 1 1    2  -35    6 o  146.702   6.4524  248.973   21.647  239.067   31.183  258.187   30.073  142.960   9.5702  148.800   8.8561 -5.840942 13.03912 
1 1 1    2  -35    7 o  136.929   6.3951  216.966   20.019  227.267   28.882  207.441   27.772  139.488   9.0816  133.221   9.1493 6.267715 12.89128 
1 1 1    2  -35    8 o   28.496   11.271   5.4343   10.906   5.4343   10.906   0.0000   0.0000   28.496   11.271  ?   ?  0.000000 11.27108 
1 1 1    2  -35    9 o   51.735   11.910   32.732   13.832   32.732   13.832   0.0000   0.0000   51.735   11.910  ?   ?  0.000000 11.90950 
1 1 1    2  -35   10 o   43.690   9.8129   23.162   9.5874   11.531   13.023   36.925   14.166   34.426   12.618   55.030   11.596 -20.60417 17.13735 
1 1 1    2  -35   11 o   21.927   9.2277   0.8150   7.8876   4.9606   10.493  -4.5705   11.960   27.729   11.027   23.923   10.686 3.805599 15.35549 
1 1 1    2  -35   12 o   88.407   6.8214   91.051   13.718   79.029   18.362  106.239   20.638   81.538   10.035   94.826   9.6270 -13.28756 13.90578 
1 1 1    2  -35   13 o  193.943   10.060  442.678   44.576   0.0000   0.0000  442.678   44.576  ?   ?   193.943   10.060 0.000000 10.06033 
1 1 1    2  -35   14 o  163.083   9.3154  312.568   34.681   0.0000   0.0000  312.568   34.681  ?   ?   163.083   9.3154 0.000000 9.315376 
1 1 1    2  -35   15 o   77.893   6.6832   70.900   11.819   87.509   18.030   58.386   15.650   85.889   9.3056   69.742   10.081 16.14664 13.71904 
1 1 1    2  -35   16 o   57.675   7.9516   39.539   10.234   54.944   15.064   26.335   13.946   67.555   10.031   46.079   12.764 21.47526 16.23425 
1 1 1    2  -35   17 f  111.658   6.5046  145.374   16.578  128.607   24.238  160.113   22.724  103.650   10.338  116.491   8.5694 -12.84120 13.42817 
1 1 1    2  -35   18 o   86.223   6.6991   87.105   13.138  116.282   20.080   65.265   17.372   98.917   8.9519   73.292   10.651 25.62500 13.91342 
1 1 1    2  -35   19 o   30.237   10.346   10.216   8.6264   17.333   13.460   5.2546   11.238   38.395   12.926   28.279   11.356 10.11670 17.20588 
1 1 1    2  -35   20 o   53.316   12.891   36.308   15.580   36.308   15.580   0.0000   0.0000   53.316   12.891  ?   ?  0.000000 12.89070 
1 1 1    2  -35   21 o   62.480   12.018   49.296   16.588   49.296   16.588   0.0000   0.0000   62.480   12.018  ?   ?  0.000000 12.01754 
1 1 1    2  -35   22 o   64.803   7.3603   50.155   10.741   69.557   16.678   36.406   14.039   75.341   9.8957   53.432   11.779 21.90885 15.38429 
1 1 1    2  -35   23 o   37.609   11.893   17.720   11.482   0.0000   0.0000   17.720   11.482  ?   ?    37.609   11.893 0.000000 11.89348 
1 1 1    2  -35   24 o  136.345   9.4027  227.044   29.210   0.0000   0.0000  227.044   29.210  ?   ?   136.345   9.4027 0.000000 9.402721 
1 1 1    2  -35   25 o   19.398   8.8507  -4.5874   8.7292   0.0000   0.0000  -4.5874   8.7292  ?   ?    19.398   8.8507 0.000000 8.850716 
1 1 1    2  -35   26 o   54.382   7.8328   36.279   9.4837   46.841   13.466   25.885   13.359   60.769   10.015   43.878   12.612 16.89148 16.10431 
1 1 1    2  -35   27 o   83.105   6.9193   83.282   13.063  101.768   19.065   66.923   17.934   90.153   9.3608   71.597   11.301 18.55635 14.67454 
1 1 1    2  -35   28 o   35.005   9.1597   15.861   7.4338   20.684   11.040   11.861   10.055   39.136   11.528   31.214   11.135 7.921770 16.02796 
1 1 1    2  -35   29 o   33.700   10.203   14.998   8.5575   37.404   12.797  -3.1287   11.510   52.770   10.938   22.765   10.298 30.00487 15.02292 
1 1 1    2  -35   30 o   23.394   9.8955   2.7030   9.1460   2.7030   9.1460   0.0000   0.0000   23.394   9.8955  ?   ?  0.000000 9.895476 
1 1 1    2  -35   31 o   27.667   11.380   6.8357   11.609   6.8357   11.609   0.0000   0.0000   27.667   11.380  ?   ?  0.000000 11.38015 
1 1 1    2  -34    0 o   74.706   6.7399   64.905   11.419   61.625   16.674   67.801   15.669   72.057   10.394   75.913   9.1910 -3.856339 13.87503 
1 1 1    2  -34    1 o   68.257   6.8984   54.309   10.646   53.114   15.031   55.512   15.081   66.857   10.124   68.430   9.9010 -1.572578 14.16063 
1 1 1    2  -34    2 o  247.565   7.6691  709.205   43.472  716.220   62.126  702.474   60.851  247.569   10.974  245.229   10.851 2.339706 15.43281 
1 1 1    2  -34    3 o  158.551   9.1195  292.587   33.007   0.0000   0.0000  292.587   33.007  ?   ?   158.551   9.1195 0.000000 9.119518 
1 1 1    2  -34    4 o   59.271   7.2143   41.162   9.6008   42.036   13.970   40.379   13.217   59.195   10.688   58.071   10.306 1.124146 14.84695 
1 1 1    2  -34    5 o   61.912   7.1677   44.852   9.9853   41.477   14.497   47.897   13.773   58.676   11.186   63.483   9.7774 -4.806309 14.85677 
1 1 1    2  -34    6 o  138.574   6.4461  221.978   20.421  193.492   29.144  249.456   28.623  128.582   9.9648  146.460   8.5625 -17.87794 13.13821 
1 1 1    2  -34    7 o   86.050   6.6311   85.956   12.980   72.000   18.385   99.824   18.328   77.905   10.567   92.367   8.7603 -14.46259 13.72587 
1 1 1    2  -34    8 o   44.933   9.3925   24.321   9.3629   15.149   12.783   34.936   13.752   37.135   12.597   53.654   11.525 -16.51927 17.07312 
1 1 1    2  -34    9 o   26.573   9.9345   6.2506   8.1438   4.3460   10.983   8.5769   12.138   27.871   11.214   31.789   12.075 -3.918015 16.47911 
1 1 1    2  -34   10 o  127.617   9.2494  190.340   26.876  190.340   26.876   0.0000   0.0000  127.617   9.2494  ?   ?  0.000000 9.249439 
1 1 1    2  -34   11 o  212.271   10.349  527.395   50.209  527.395   50.209   0.0000   0.0000  212.271   10.349  ?   ?  0.000000 10.34915 
1 1 1    2  -34   12 o  160.685   6.6824  298.871   24.561  278.680   34.847  318.806   34.625  154.245   9.9072  165.263   9.1753 -11.01706 13.50331 
1 1 1    2  -34   13 o  135.695   6.3409  213.143   19.670  194.206   27.995  231.610   27.645  128.703   9.5565  140.898   8.5997 -12.19482 12.85618 
1 1 1    2  -34   14 f  173.268   9.7173  351.862   38.443  351.862   38.443   0.0000   0.0000  173.268   9.7173  ?   ?  0.000000 9.717275 
1 1 1    2  -34   15 o  151.878   9.1609  270.267   31.748   0.0000   0.0000  270.267   31.748  ?   ?   151.878   9.1609 0.000000 9.160935 
1 1 1    2  -34   16 f   19.599   8.3839  -0.1371   6.6945   2.5866   9.2563  -3.1243   9.6937   24.769   10.172   21.863   9.7017 2.906139 14.05694 
1 1 1    2  -34   17 o   78.140   6.4945   71.225   11.529   70.428   15.816   72.129   16.840   77.052   9.1311   77.842   9.6431 -0.7893066 13.28032 
1 1 1    2  -34   18 o   87.345   6.4214   88.939   12.768   83.543   18.722   93.630   17.457   83.656   9.9577   89.036   8.6622 -5.379768 13.19804 
1 1 1    2  -34   19 o  126.504   9.2741  189.370   26.708  189.370   26.708   0.0000   0.0000  126.504   9.2741  ?   ?  0.000000 9.274140 
1 1 1    2  -34   20 o   64.000   7.7146   48.588   11.090   39.789   16.619   55.652   14.891   56.179   13.140   67.884   9.8566 -11.70478 16.42598 
1 1 1    2  -34   21 o  207.869   10.560  518.638   50.157  518.638   50.157   0.0000   0.0000  207.869   10.560  ?   ?  0.000000 10.55998 
1 1 1    2  -34   23 o   15.250   7.1676  -6.4874   6.3992   3.6523   8.9786 -16.9552   9.1228   24.876   10.093   15.575   7.6232 9.301860 12.64837 
1 1 1    2  -34   24 o   86.399   6.8044   88.318   13.368   80.573   19.534   95.140   18.334   80.608   10.846   88.608   9.1576 -7.999596 14.19506 
1 1 1    2  -34   25 o   58.372   8.0782   41.359   10.520   52.881   15.657   31.876   14.204   64.780   10.932   49.380   12.530 15.39912 16.62832 
1 1 1    2  -34   26 o   81.947   9.8014   83.198   18.048   0.0000   0.0000   83.198   18.048  ?   ?    81.947   9.8014 0.000000 9.801401 
1 1 1    2  -34   27 o   17.914   7.8109  -0.6344   6.0336  -8.5403   11.272   2.5405   7.1431   20.765   9.6792   21.749   8.9343 -0.9835720 13.17232 
1 1 1    2  -34   28 o   37.271   9.9244   17.949   8.6299   9.0792   13.203   24.565   11.403   31.134   12.374   43.048   11.383 -11.91364 16.81286 
1 1 1    2  -34   29 o   20.805   8.6171   2.1928   6.7182   0.0000   9.5004   4.3862   9.5017   22.473   9.8000   25.209   10.324 -2.735748 14.23480 
1 1 1    2  -34   30 o   22.635   10.106  -1.7721   10.686  -1.7721   10.686   0.0000   0.0000   22.635   10.106  ?   ?  0.000000 10.10628 
1 1 1    2  -34   31 o   25.694   10.983   3.1386   11.472   3.1386   11.472   0.0000   0.0000   25.694   10.983  ?   ?  0.000000 10.98277 
1 1 1    2  -34   32 o   22.066   9.6500   0.4537   9.2690   0.4537   9.2690   0.0000   0.0000   22.066   9.6500  ?   ?  0.000000 9.650030 
1 1 1    2  -33    0 o  114.976   6.2637  152.707   16.447  138.132   23.397  166.946   23.125  108.774   9.4774  119.862   8.4707 -11.08702 12.71118 
1 1 1    2  -33    1 o   77.495   6.5070   69.675   11.453   80.057   16.243   59.410   16.152   82.745   8.6927   70.834   10.244 11.91116 13.43503 
1 1 1    2  -33    2 o   31.103   9.1689   11.381   6.9816   15.568   10.206   7.6970   9.5717   36.511   11.160   29.123   10.793 7.387833 15.52557 
1 1 1    2  -33    3 o  148.040   6.3798  252.946   21.601  231.381   31.094  273.060   30.029  140.934   9.6830  153.409   8.5729 -12.47511 12.93275 
1 1 1    2  -33    4 f  301.806   12.111  1065.04   83.622   0.0000   0.0000  1065.04   83.622  ?   ?   301.806   12.111 0.000000 12.11094 
1 1 1    2  -33    5 o  187.312   9.5887  407.928   41.037   0.0000   0.0000  407.928   41.037  ?   ?   187.312   9.5887 0.000000 9.588717 
1 1 1    2  -33    6 o  193.313   6.9055  431.550   30.553  412.507   43.668  449.813   42.764  188.178   10.160  196.718   9.5110 -8.539719 13.91733 
1 1 1    2  -33    7 f  110.366   6.4445  140.861   16.234  122.590   22.959  159.130   22.958  102.289   9.9153  116.939   8.6246 -14.65054 13.14145 
1 1 1    2  -33    8 o  119.893   6.4521  166.173   17.668  141.179   24.999  191.116   24.974  109.786   10.044  128.210   8.5458 -18.42408 13.18772 
1 1 1    2  -33    9 o   67.859   10.909   54.946   16.396   0.0000   0.0000   54.946   16.396  ?   ?    67.859   10.909 0.000000 10.90918 
1 1 1    2  -33   10 o   89.242   6.7114   92.398   13.630   89.956   19.065   94.950   19.494   87.483   9.6672   89.919   9.6053 -2.436485 13.62778 
1 1 1    2  -33   11 o  198.057   10.056  457.668   45.509  457.668   45.509   0.0000   0.0000  198.057   10.056  ?   ?  0.000000 10.05626 
1 1 1    2  -33   12 f  234.919   10.795  645.586   57.982  645.586   57.982   0.0000   0.0000  234.919   10.795  ?   ?  0.000000 10.79539 
1 1 1    2  -33   13 o  122.252   6.1941  172.846   17.303  169.577   25.656  175.574   23.435  120.401   9.3689  122.768   8.3769 -2.367165 12.56775 
1 1 1    2  -33   14 o   78.241   6.8014   71.256   12.078   81.143   17.671   62.586   16.547   82.980   9.4579   72.558   10.232 10.42110 13.93333 
1 1 1    2  -33   15 o   74.645   6.5678   64.856   11.124   56.779   15.231   74.090   16.286   69.103   9.8969   79.297   9.1252 -10.19390 13.46173 
1 1 1    2  -33   16 o  110.178   9.0020  142.226   22.539   0.0000   0.0000  142.226   22.539  ?   ?   110.178   9.0020 0.000000 9.001983 
1 1 1    2  -33   17 o   74.891   9.7552   66.610   16.351   0.0000   0.0000   66.610   16.351  ?   ?    74.891   9.7552 0.000000 9.755245 
1 1 1    2  -33   18 o   38.005   10.937   17.420   10.041   17.420   10.041   0.0000   0.0000   38.005   10.937  ?   ?  0.000000 10.93714 
1 1 1    2  -33   19 o   55.871   8.0358   37.067   9.9967   37.968   14.274   36.200   14.005   55.664   11.565   54.317   11.600 1.346897 16.37964 
1 1 1    2  -33   20 o   22.908   9.5199   1.6811   8.2381   7.2434   12.859  -2.1912   10.729   31.194   12.269   23.561   10.341 7.632603 16.04581 
1 1 1    2  -33   21 o   49.239   11.937   30.138   13.333   0.0000   0.0000   30.138   13.333  ?   ?    49.239   11.937 0.000000 11.93739 
1 1 1    2  -33   22 o   55.275   12.774   38.412   15.863   38.412   15.863   0.0000   0.0000   55.275   12.774  ?   ?  0.000000 12.77444 
1 1 1    2  -33   23 o   24.451   10.848  -3.1789   12.115  -3.1789   12.115   0.0000   0.0000   24.451   10.848  ?   ?  0.000000 10.84823 
1 1 1    2  -33   24 o   34.009   10.450   14.052   8.9333   28.598   13.647   3.1460   11.817   47.387   12.416   27.374   11.391 20.01216 16.84943 
1 1 1    2  -33   25 o   34.788   9.3363   15.015   7.6004   16.329   11.569   14.017   10.081   36.658   11.972   34.186   11.176 2.472771 16.37771 
1 1 1    2  -33   26 o   30.878   9.6991   11.549   7.6483   13.238   12.766   10.604   9.5524   34.473   12.515   30.770   10.866 3.702477 16.57391 
1 1 1    2  -33   27 f   31.787   11.526   11.212   10.824   0.0000   0.0000   11.212   10.824  ?   ?    31.787   11.526 0.000000 11.52646 
1 1 1    2  -33   28 o   69.282   7.3713   57.881   11.528   54.351   16.998   60.886   15.686   64.682   11.902   69.630   10.123 -4.948288 15.62514 
1 1 1    2  -33   29 o   25.624   9.1782   7.2151   6.8381  -3.0106   11.726   12.484   8.4174   23.475   10.526   31.665   10.202 -8.190641 14.65863 
1 1 1    2  -33   30 o   39.610   9.7522   20.363   8.7953   17.858   13.221   22.352   11.780   37.021   12.803   40.749   11.882 -3.728168 17.46723 
1 1 1    2  -33   31 o   22.261   9.5965   0.8821   8.8996   0.8821   8.8996   0.0000   0.0000   22.261   9.5965  ?   ?  0.000000 9.596531 
1 1 1    2  -33   32 o   20.513   8.5680   2.0373   6.7227   0.0000   9.4919   4.0879   9.5228   22.213   9.7383   24.722   10.251 -2.509474 14.13937 
1 1 1    2  -33   33 o   35.015   12.399   16.801   12.446   16.801   12.446   0.0000   0.0000   35.015   12.399  ?   ?  0.000000 12.39915 
1 1 1    2  -33   34 f   54.853   12.577   43.664   15.477   43.664   15.477   0.0000   0.0000   54.853   12.577  ?   ?  0.000000 12.57685 
1 1 1    2  -32    0 o  266.115   11.442  824.667   69.639  824.667   69.639   0.0000   0.0000  266.115   11.442  ?   ?  0.000000 11.44190 
1 1 1    2  -32    1 o  149.305   9.1966  258.806   31.325  258.806   31.325   0.0000   0.0000  149.305   9.1966  ?   ?  0.000000 9.196561 
1 1 1    2  -32    2 f   64.511   6.8535   48.478   9.9807   32.826   14.958   61.039   13.400   52.043   12.660   72.250   8.2372 -20.20710 15.10407 
1 1 1    2  -32    3 o   72.111   6.5052   60.361   10.638   49.059   15.429   70.603   14.688   64.153   10.880   77.745   8.3730 -13.59159 13.72851 
1 1 1    2  -32    4 o  103.321   6.1737  123.314   14.556  109.204   21.040  136.270   20.160   96.648   9.6239  108.331   8.1783 -11.68293 12.62945 
1 1 1    2  -32    5 o  104.628   8.7585  127.423   20.815   0.0000   0.0000  127.423   20.815  ?   ?   104.628   8.7585 0.000000 8.758509 
1 1 1    2  -32    6 o  227.948   10.364  604.120   54.016   0.0000   0.0000  604.120   54.016  ?   ?   227.948   10.364 0.000000 10.36388 
1 1 1    2  -32    7 o  161.170   6.5634  299.730   24.199  296.627   34.538  302.723   33.917  159.759   9.4730  161.460   9.2013 -1.701004 13.20614 
1 1 1    2  -32    8 o  195.747   6.9397  442.273   31.092  447.809   44.374  436.934   43.578  196.269   9.8941  193.881   9.8368 2.388168 13.95190 
1 1 1    2  -32    9 o   98.350   6.5298  111.934   14.639  123.721   20.600   99.911   20.806  103.039   8.8054   92.279   9.9947 10.76011 13.32023 
1 1 1    2  -32   10 o  246.734   7.7045  703.703   43.525  607.219   61.915  797.968   61.199  227.839   11.895  261.936   10.211 -34.09705 15.67708 
1 1 1    2  -32   11 f  112.634   8.3124  147.513   21.312   0.0000   0.0000  147.513   21.312  ?   ?   112.634   8.3124 0.000000 8.312411 
1 1 1    2  -32   12 o  107.925   9.2430  136.026   22.649  136.026   22.649   0.0000   0.0000  107.925   9.2430  ?   ?  0.000000 9.243049 
1 1 1    2  -32   13 f  137.696   9.2784  220.960   29.117  220.960   29.117   0.0000   0.0000  137.696   9.2784  ?   ?  0.000000 9.278434 
1 1 1    2  -32   14 o  137.404   6.2110  218.101   19.514  232.871   28.357  204.816   26.894  141.451   8.7882  132.597   8.8992 8.853821 12.50711 
1 1 1    2  -32   15 o  180.622   6.6631  377.097   27.542  413.733   39.669  343.000   38.270  188.502   9.2078  171.418   9.7793 17.08360 13.43200 
1 1 1    2  -32   16 o   75.237   6.7311   65.892   11.487   47.367   16.142   84.898   16.350   62.616   11.675   85.136   8.4906 -22.51944 14.43556 
1 1 1    2  -32   18 o  166.218   9.3694  322.929   35.557   0.0000   0.0000  322.929   35.557  ?   ?   166.218   9.3694 0.000000 9.369406 
1 1 1    2  -32   19 f   72.488   6.7006   61.290   11.009   48.446   14.982   76.361   16.230   63.465   10.677   80.488   8.9469 -17.02286 13.92969 
1 1 1    2  -32   20 o   70.761   10.450   59.993   16.442   0.0000   0.0000   59.993   16.442  ?   ?    70.761   10.450 0.000000 10.44985 
1 1 1    2  -32   21 o  139.311   6.5925  225.397   20.994  229.394   30.254  221.684   29.157  139.570   9.5127  137.267   9.3209 2.302795 13.31804 
1 1 1    2  -32   22 o   91.229   6.6475   97.095   13.807   96.237   19.566   97.946   19.486   89.968   9.6368   90.817   9.5000 -0.8487167 13.53213 
1 1 1    2  -32   23 o  119.769   6.4814  167.145   17.729  164.526   26.114  169.384   24.147  117.617   9.7733  119.734   8.8601 -2.116753 13.19167 
1 1 1    2  -32   24 o   90.039   9.5386   97.050   19.389   97.050   19.389   0.0000   0.0000   90.039   9.5386  ?   ?  0.000000 9.538582 
1 1 1    2  -32   25 o   24.985   9.6091   5.2331   7.7496   16.004   12.944  -0.7850   9.6755   37.094   12.674   22.897   9.9383 14.19705 16.10572 
1 1 1    2  -32   26 o   82.042   6.7704   79.417   12.620   74.647   17.681   84.372   18.020   78.183   10.101   83.422   9.5971 -5.239548 13.93315 
1 1 1    2  -32   27 o   71.740   10.286   63.542   16.434   0.0000   0.0000   63.542   16.434  ?   ?    71.740   10.286 0.000000 10.28647 
1 1 1    2  -32   28 f   58.449   10.139   42.732   13.094   0.0000   0.0000   42.732   13.094  ?   ?    58.449   10.139 0.000000 10.13937 
1 1 1    2  -32   29 o   64.034   10.691   51.970   15.140   51.970   15.140   0.0000   0.0000   64.034   10.691  ?   ?  0.000000 10.69057 
1 1 1    2  -32   30 o   29.809   11.180   9.4190   10.330   9.4190   10.330   0.0000   0.0000   29.809   11.180  ?   ?  0.000000 11.17967 
1 1 1    2  -32   31 o   69.661   7.4230   59.087   11.672   65.062   17.123   53.901   15.952   70.906   10.881   64.185   11.251 6.720764 15.65212 
1 1 1    2  -32   32 o   29.587   11.800   8.3479   12.048   8.3479   12.048   0.0000   0.0000   29.587   11.800  ?   ?  0.000000 11.79986 
1 1 1    2  -32   33 o   67.146   7.2335   55.506   10.959   57.403   16.726   54.078   14.507   64.986   11.655   64.208   10.196 0.7787476 15.48566 
1 1 1    2  -32   34 o   32.040   12.192   12.673   12.388   12.673   12.388   0.0000   0.0000   32.040   12.192  ?   ?  0.000000 12.19202 
1 1 1    2  -32   35 o   16.030   7.8478 -16.0422   9.6844 -16.0422   9.6844   0.0000   0.0000   16.030   7.8478  ?   ?  0.000000 7.847835 
1 1 1    2  -31    0 o   66.121   6.8379   50.870   10.215   55.028   14.887   47.170   14.043   68.298   9.7878   63.085   10.047 5.212776 14.02658 
1 1 1    2  -31    1 o  172.212   9.5564  343.975   37.579  343.975   37.579   0.0000   0.0000  172.212   9.5564  ?   ?  0.000000 9.556389 
1 1 1    2  -31    2 o   61.091   9.9492   44.272   13.455   44.272   13.455   0.0000   0.0000   61.091   9.9492  ?   ?  0.000000 9.949185 
1 1 1    2  -31    3 o  172.296   6.6184  342.228   26.093  285.825   37.296  396.302   36.518  156.740   10.439  185.070   8.6311 -28.33040 13.54518 
1 1 1    2  -31    4 o  244.796   7.5839  691.448   42.508  634.261   60.803  746.121   59.451  233.467   11.395  253.616   10.247 -20.14973 15.32446 
1 1 1    2  -31    5 o  136.534   6.3510  214.999   19.824  187.479   28.250  241.695   27.825  126.915   9.7853  144.453   8.4392 -17.53751 12.92179 
1 1 1    2  -31    6 o  203.990   9.8478  482.790   45.916   0.0000   0.0000  482.790   45.916  ?   ?   203.990   9.8478 0.000000 9.847796 
1 1 1    2  -31    7 f  152.039   9.0993  268.185   31.570   0.0000   0.0000  268.185   31.570  ?   ?   152.039   9.0993 0.000000 9.099306 
1 1 1    2  -31    8 o  111.461   6.3610  143.479   16.186  121.881   22.903  165.029   22.878  102.117   9.9080  119.246   8.4230 -17.12939 13.00443 
1 1 1    2  -31    9 o   60.723   7.7064   43.210   10.486   25.957   14.481   62.229   15.205   46.498   13.054   72.756   9.3307 -26.25819 16.04566 
1 1 1    2  -31   10 f   23.843   8.4482   5.6914   5.7786   11.801   10.637   3.1333   6.8829   33.353   11.486   22.545   8.9423 10.80784 14.55656 
1 1 1    2  -31   11 o  161.157   6.4191  299.598   23.667  353.923   34.540  251.514   32.495  174.745   8.6490  147.013   9.6961 27.73213 12.99309 
1 1 1    2  -31   12 o  145.161   6.2848  243.135   20.865  288.488   30.579  203.627   28.540  157.736   8.4879  132.239   9.4774 25.49695 12.72267 
1 1 1    2  -31   13 o   77.461   6.0702   69.511   10.693   83.806   16.332   58.786   14.147   84.705   8.5268   70.720   8.9244 13.98579 12.34300 
1 1 1    2  -31   14 o  198.564   9.9406  458.875   45.105  458.875   45.105   0.0000   0.0000  198.564   9.9406  ?   ?  0.000000 9.940568 
1 1 1    2  -31   15 o  180.982   6.6540  378.241   27.560  401.196   39.650  356.786   38.334  185.741   9.3420  175.064   9.5885 10.67627 13.38699 
1 1 1    2  -31   16 o   78.274   9.4608   72.133   16.632   72.133   16.632   0.0000   0.0000   78.274   9.4608  ?   ?  0.000000 9.460778 
1 1 1    2  -31   17 o  316.655   8.8773  1164.31   64.378  1065.91   91.329  1261.50   90.762  300.573   13.287  327.823   12.098 -27.25061 17.96973 
1 1 1    2  -31   18 f  254.947   11.100  761.701   64.717   0.0000   0.0000  761.701   64.717  ?   ?   254.947   11.100 0.000000 11.09976 
1 1 1    2  -31   19 o  171.440   9.5180  343.357   37.261   0.0000   0.0000  343.357   37.261  ?   ?   171.440   9.5180 0.000000 9.518047 
1 1 1    2  -31   20 o  209.014   7.1752  506.234   34.329  428.107   48.520  584.545   48.577  190.714   11.146  223.724   9.4931 -33.00919 14.64111 
1 1 1    2  -31   21 o  187.099   6.8953  405.769   29.524  381.866   41.676  429.851   41.831  180.337   10.122  191.609   9.5535 -11.27159 13.91821 
1 1 1    2  -31   22 o   46.245   9.3014   25.862   9.5188   23.996   13.082   27.963   13.876   44.299   12.397   47.655   12.536 -3.355782 17.63008 
1 1 1    2  -31   23 o  169.030   6.8147  332.017   26.352  352.422   37.687  312.496   36.862  173.040   9.5375  162.735   9.9283 10.30460 13.76718 
1 1 1    2  -31   24 o  180.476   6.9355  379.297   28.641  387.435   40.815  371.403   40.200  180.960   9.8762  177.130   9.9399 3.829544 14.01224 
1 1 1    2  -31   25 o  113.303   9.2781  152.486   23.888  152.486   23.888   0.0000   0.0000  113.303   9.2781  ?   ?  0.000000 9.278115 
1 1 1    2  -31   26 o   54.555   13.009   37.784   16.039   37.784   16.039   0.0000   0.0000   54.555   13.009  ?   ?  0.000000 13.00854 
1 1 1    2  -31   27 o   91.997   6.7818   99.631   14.202   81.501   20.943  115.066   19.324   81.114   11.592   98.107   8.6815 -16.99313 14.48261 
1 1 1    2  -31   28 o   67.732   7.2538   54.641   11.088   48.288   15.405   61.471   15.971   62.035   11.247   70.693   10.146 -8.657944 15.14678 
1 1 1    2  -31   29 o   55.994   11.778   40.231   14.638   0.0000   0.0000   40.231   14.638  ?   ?    55.994   11.778 0.000000 11.77770 
1 1 1    2  -31   30 o   30.635   11.506   9.7182   10.949   0.0000   0.0000   9.7182   10.949  ?   ?    30.635   11.506 0.000000 11.50552 
1 1 1    2  -31   31 o   48.128   8.4829   28.785   9.0175   30.705   14.402   27.548   11.565   47.752   12.868   45.942   11.105 1.809700 16.99715 
1 1 1    2  -31   32 o  108.736   6.6478  141.559   16.492  145.217   23.686  138.116   22.977  107.612   9.7055  104.978   9.6556 2.633774 13.69037 
1 1 1    2  -31   33 o   64.382   11.500   55.180   16.351   55.180   16.351   0.0000   0.0000   64.382   11.500  ?   ?  0.000000 11.50030 
1 1 1    2  -31   34 o   35.446   9.9269   16.661   8.3854   9.3173   12.728   22.293   11.146   30.308   12.115   40.251   11.504 -9.943169 16.70675 
1 1 1    2  -31   35 o   65.444   11.782   59.139   17.027   59.139   17.027   0.0000   0.0000   65.444   11.782  ?   ?  0.000000 11.78230 
1 1 1    2  -31   36 o   94.772   10.238  119.370   21.891  119.370   21.891   0.0000   0.0000   94.772   10.238  ?   ?  0.000000 10.23847 
1 1 1    2  -30    0 o  192.195   6.7877  425.593   29.859  424.076   42.767  427.036   41.708  191.323   9.7833  192.048   9.5030 -0.7255859 13.63892 
1 1 1    2  -30    1 o   69.770   6.5040   56.479   10.283   61.255   14.651   51.842   14.436   72.302   9.0362   66.287   9.7942 6.015190 13.32589 
1 1 1    2  -30    2 o  423.495   15.567  2101.07  150.873  2101.07  150.873   0.0000   0.0000  423.495   15.567  ?   ?  0.000000 15.56701 
1 1 1    2  -30    3 o  111.989   8.9130  145.633   22.693  145.633   22.693   0.0000   0.0000  111.989   8.9130  ?   ?  0.000000 8.912992 
1 1 1    2  -30    4 o  352.526   9.5012  1436.69   76.714  1290.78  109.136  1579.20  107.855  332.309   14.360  368.348   12.792 -36.03915 19.23141 
1 1 1    2  -30    5 o  121.807   6.2934  171.110   17.514  166.186   25.267  175.663   24.298  119.603   9.2883  123.089   8.6663 -3.486229 12.70345 
1 1 1    2  -30    6 o  177.784   6.6560  364.237   27.080  348.907   38.696  378.948   37.908  173.458   9.7709  180.915   9.1702 -7.457169 13.40014 
1 1 1    2  -30    7 o  175.655   6.6451  355.600   26.710  340.339   38.163  370.253   37.396  171.295   9.7590  178.811   9.1532 -7.515915 13.37980 
1 1 1    2  -30    8 o  210.710   9.9722  514.797   48.033   0.0000   0.0000  514.797   48.033  ?   ?   210.710   9.9722 0.000000 9.972207 
1 1 1    2  -30    9 o  273.539   7.9868  863.685   50.029  891.487   71.534  837.068   69.995  276.949   11.291  268.312   11.406 8.637848 16.04902 
1 1 1    2  -30   10 o  199.499   6.8342  458.869   31.210  560.901   45.225  366.095   43.124  220.141   8.9803  177.396   10.653 42.74500 13.93330 
1 1 1    2  -30   11 o  233.879   7.3623  631.136   39.424  666.586   56.638  597.815   54.911  239.605   10.336  226.813   10.590 12.79282 14.79761 
1 1 1    2  -30   12 o  117.665   5.9435  159.704   15.980  178.997   23.109  142.023   22.122  124.256   8.1577  110.508   8.8053 13.74776 12.00339 
1 1 1    2  -30   13 o   72.727   5.9783   61.277   9.8793   67.856   14.413   55.446   13.569   76.189   8.3905   68.703   8.8182 7.486877 12.17217 
1 1 1    2  -30   14 f   24.110   8.0816   6.3020   5.2619   4.1907   8.1148   7.8338   6.9119   24.854   9.7555   27.124   9.2616 -2.270311 13.45161 
1 1 1    2  -30   15 o  100.198   8.6522  116.975   19.679  116.975   19.679   0.0000   0.0000  100.198   8.6522  ?   ?  0.000000 8.652153 
1 1 1    2  -30   16 o  246.701   10.932  709.651   61.674  709.651   61.674   0.0000   0.0000  246.701   10.932  ?   ?  0.000000 10.93234 
1 1 1    2  -30   17 o  317.875   8.8361  1171.36   64.327  1199.68   91.540  1143.73   90.415  319.905   12.506  312.261   12.657 7.644104 17.79331 
1 1 1    2  -30   18 o  218.669   10.199  557.482   50.988   0.0000   0.0000  557.482   50.988  ?   ?   218.669   10.199 0.000000 10.19944 
1 1 1    2  -30   19 o  247.491   7.6931  709.203   43.595  629.230   61.582  789.545   61.723  231.601   11.636  260.093   10.373 -28.49138 15.58818 
1 1 1    2  -30   20 o  149.756   9.0897  261.546   31.059   0.0000   0.0000  261.546   31.059  ?   ?   149.756   9.0897 0.000000 9.089688 
1 1 1    2  -30   21 o   19.498   8.2197   0.4933   6.2759   1.8039   7.5492  -2.4389   11.292   22.244   9.1661   24.226   10.621 -1.982218 14.02966 
1 1 1    2  -30   22 o  124.716   6.4419  180.191   18.355  173.723   25.657  186.971   26.270  121.764   9.2611  126.383   9.1287 -4.619690 13.00391 
1 1 1    2  -30   23 o  167.900   6.7279  326.835   25.843  295.217   36.508  358.591   36.588  158.423   10.105  175.051   9.1492 -16.62790 13.63167 
1 1 1    2  -30   24 o  230.885   7.5490  620.263   39.902  596.241   56.728  643.789   56.138  224.460   11.059  233.610   10.509 -9.150040 15.25580 
1 1 1    2  -30   25 o   99.484   6.8851  115.486   15.605  109.803   22.604  120.661   21.571   95.895   10.451  100.935   9.4318 -5.040100 14.07789 
1 1 1    2  -30   26 o   83.290   9.7896   83.026   18.336   83.026   18.336   0.0000   0.0000   83.290   9.7896  ?   ?  0.000000 9.789618 
1 1 1    2  -30   27 o  141.958   9.3938  239.775   30.399  239.775   30.399   0.0000   0.0000  141.958   9.3938  ?   ?  0.000000 9.393840 
1 1 1    2  -30   28 o   42.234   10.286   22.236   9.8650   0.8031   14.330   41.544   13.601   28.457   12.221   57.944   10.631 -29.48681 16.19811 
1 1 1    2  -30   29 o   36.510   10.330   16.602   9.0318   6.9264   13.321   24.835   12.287   30.784   12.363   44.156   11.880 -13.37205 17.14591 
1 1 1    2  -30   30 o   55.335   10.723   38.586   13.111   0.0000   0.0000   38.586   13.111  ?   ?    55.335   10.723 0.000000 10.72278 
1 1 1    2  -30   31 o  114.966   9.5051  161.933   24.827   0.0000   0.0000  161.933   24.827  ?   ?   114.966   9.5051 0.000000 9.505055 
1 1 1    2  -30   32 o   19.611   8.6331  -1.2491   7.5299   9.3510   11.229  -9.9091   10.150   30.358   11.594   18.950   8.9435 11.40885 14.64282 
1 1 1    2  -30   33 o   58.113   8.1486   41.703   10.558   53.862   15.676   31.608   14.283   64.436   11.007   48.145   12.744 16.29111 16.83910 
1 1 1    2  -30   34 o   31.058   9.6323   12.305   7.5687   17.907   12.363   8.9462   9.5721   36.747   12.388   28.620   10.756 8.126751 16.40585 
1 1 1    2  -30   35 o   28.118   9.3632   9.8495   7.0648   6.2242   11.846   11.851   8.8014   27.894   11.487   30.600   10.451 -2.705994 15.52981 
1 1 1    2  -30   36 o   47.334   12.781   32.439   14.191   32.439   14.191   0.0000   0.0000   47.334   12.781  ?   ?  0.000000 12.78088 
1 1 1    2  -30   37 o   54.479   12.285   42.469   14.976   42.469   14.976   0.0000   0.0000   54.479   12.285  ?   ?  0.000000 12.28523 
1 1 1    2  -29    0 o   90.220   6.0254   93.960   12.390  107.589   17.953   81.562   17.122   96.302   8.2102   83.620   9.0775 12.68105 12.23965 
1 1 1    2  -29    1 o  179.699   6.6430  371.832   27.319  333.270   39.380  407.607   37.930  169.576   10.177  187.837   8.8333 -18.26042 13.47579 
1 1 1    2  -29    2 o  251.385   7.6413  728.110   43.985  715.714   62.925  739.953   61.508  248.529   11.072  252.815   10.636 -4.286011 15.35349 
1 1 1    2  -29    3 o   87.359   9.3119   89.011   18.361   89.011   18.361   0.0000   0.0000   87.359   9.3119  ?   ?  0.000000 9.311897 
1 1 1    2  -29    4 o  118.331   8.8621  162.321   23.866  162.321   23.866   0.0000   0.0000  118.331   8.8621  ?   ?  0.000000 8.862126 
1 1 1    2  -29    5 o  129.458   6.2442  193.109   18.477  166.505   26.350  218.844   25.916  119.720   9.6835  137.579   8.2549 -17.85915 12.72452 
1 1 1    2  -29    6 o   36.315   9.4534   15.783   7.9454   8.4121   10.841   24.336   11.679   30.823   11.474   44.989   11.331 -14.16541 16.12644 
1 1 1    2  -29    7 o   24.814   9.2814   5.3188   7.1100   4.1503   9.5410   6.7780   10.662   26.407   10.511   29.432   11.283 -3.025206 15.42053 
1 1 1    2  -29    8 f  109.962   5.9834  139.406   15.026  137.613   22.410  140.870   20.254  108.840   9.0636  110.280   8.0674 -1.439514 12.13391 
1 1 1    2  -29    9 o  247.101   10.595  707.709   59.880   0.0000   0.0000  707.709   59.880  ?   ?   247.101   10.595 0.000000 10.59547 
1 1 1    2  -29   10 o  236.514   10.359  648.370   56.031   0.0000   0.0000  648.370   56.031  ?   ?   236.514   10.359 0.000000 10.35923 
1 1 1    2  -29   11 o  102.905   5.9236  122.166   13.915  137.281   20.493  109.235   18.954  108.790   8.2792   96.919   8.6208 11.87111 11.95252 
1 1 1    2  -29   12 o  145.613   6.1997  244.367   20.648  244.865   29.914  243.913   28.536  145.322   9.0238  145.111   8.6168 0.2108765 12.47715 
1 1 1    2  -29   13 o   54.182   6.6063   34.290   8.0362   30.210   12.320   37.312   10.603   50.079   11.030   56.237   8.4881 -6.158146 13.91771 
1 1 1    2  -29   14 o  151.297   9.1124  265.601   31.459  265.601   31.459   0.0000   0.0000  151.297   9.1124  ?   ?  0.000000 9.112391 
1 1 1    2  -29   15 o  110.508   5.9996  140.942   15.142  137.138   22.125  144.295   20.768  108.541   8.9718  111.495   8.1823 -2.954704 12.14261 
1 1 1    2  -29   16 o  100.692   8.6221  118.052   19.711  118.052   19.711   0.0000   0.0000  100.692   8.6221  ?   ?  0.000000 8.622086 
1 1 1    2  -29   18 o  115.703   6.0457  154.580   15.980  165.291   23.465  145.316   21.823  119.211   8.6451  111.749   8.5843 7.462158 12.18314 
1 1 1    2  -29   19 o   98.704   6.3300  112.733   14.248  108.731   19.451  117.368   20.929   96.482   8.8942  100.205   9.2139 -3.722748 12.80632 
1 1 1    2  -29   20 o  102.564   6.4501  121.777   15.089   98.055   20.973  147.228   21.724   91.260   10.199  112.434   8.4912 -21.17385 13.27130 
1 1 1    2  -29   21 o  137.019   8.9618  218.821   27.995   0.0000   0.0000  218.821   27.995  ?   ?   137.019   8.9618 0.000000 8.961756 
1 1 1    2  -29   22 o   91.493   6.5820   97.157   13.713  104.938   19.010   88.716   19.800   94.643   8.8651   86.645   10.161 7.997948 13.48477 
1 1 1    2  -29   23 o  106.805   6.4818  132.248   15.796  118.309   21.906  147.344   22.797  100.292   9.6469  112.208   8.9363 -11.91599 13.14991 
1 1 1    2  -29   24 o   99.497   6.4476  114.905   14.627  107.286   21.002  122.082   20.384   95.357   9.7443  102.036   8.8004 -6.678665 13.13003 
1 1 1    2  -29   25 f  132.418   6.5507  203.497   19.824  222.162   28.939  186.995   27.210  137.555   9.2306  126.063   9.4852 11.49108 13.23527 
1 1 1    2  -29   26 o  139.845   6.6740  227.338   21.334  219.589   30.428  234.831   29.921  136.340   9.8008  141.222   9.2937 -4.881958 13.50661 
1 1 1    2  -29   27 o  123.305   9.6649  180.375   27.102  180.375   27.102   0.0000   0.0000  123.305   9.6649  ?   ?  0.000000 9.664870 
1 1 1    2  -29   28 o   81.444   10.628   80.358   19.371   80.358   19.371   0.0000   0.0000   81.444   10.628  ?   ?  0.000000 10.62849 
1 1 1    2  -29   29 o   49.189   9.4033   29.675   10.217   27.995   14.884   31.172   14.050   46.899   13.258   49.563   12.398 -2.663906 18.15165 
1 1 1    2  -29   30 f   45.169   9.7789   25.380   9.8318   32.069   14.157   19.149   13.665   50.022   12.406   39.529   13.017 10.49315 17.98192 
1 1 1    2  -29   31 o   57.048   11.693   41.531   14.778   0.0000   0.0000   41.531   14.778  ?   ?    57.048   11.693 0.000000 11.69293 
1 1 1    2  -29   32 o   35.555   11.657   15.663   10.963   0.0000   0.0000   15.663   10.963  ?   ?    35.555   11.657 0.000000 11.65675 
1 1 1    2  -29   33 o   49.073   8.4463   29.846   9.1591   26.280   14.239   32.362   11.962   44.275   13.105   50.099   10.738 -5.824711 16.94287 
1 1 1    2  -29   34 o   37.339   9.8377   18.014   8.5370   15.904   12.627   19.791   11.586   35.595   12.499   38.683   11.904 -3.088451 17.26071 
1 1 1    2  -29   35 o   16.182   7.5071  -4.8951   6.6559   0.4377   10.465  -8.5172   8.6250   23.665   10.303   17.359   8.2083 6.305853 13.17313 
1 1 1    2  -29   36 o   23.400   9.0225   5.2623   6.8448   4.8814   11.299   5.4832   8.6029   26.699   11.127   25.023   9.9739 1.675623 14.94250 
1 1 1    2  -29   37 o   43.376   11.867   26.545   12.140   26.545   12.140   0.0000   0.0000   43.376   11.867  ?   ?  0.000000 11.86705 
1 1 1    2  -29   38 o   28.720   10.984   9.5810   10.087   9.5810   10.087   0.0000   0.0000   28.720   10.984  ?   ?  0.000000 10.98365 
1 1 1    2  -28    0 o  325.894   8.9488  1224.28   66.792  1178.88   95.169  1268.35   93.764  318.775   13.051  330.864   12.384 -12.08920 17.99107 
1 1 1    2  -28    1 o  198.744   6.8411  454.573   31.122  450.591   44.679  458.326   43.377  197.437   9.9029  199.190   9.5269 -1.753296 13.74156 
1 1 1    2  -28    2 f  283.626   8.1743  926.568   53.093  894.763   75.855  957.115   74.339  277.945   11.933  287.636   11.296 -9.690704 16.43120 
1 1 1    2  -28    3 o  348.164   9.3688  1397.87   74.709  1303.18  106.363  1490.09  104.959  334.941   13.882  358.547   12.790 -23.60571 18.87611 
1 1 1    2  -28    4 o  244.155   7.5855  686.361   42.405  602.502   60.421  767.763   59.529  228.038   11.596  257.807   10.092 -29.76877 15.37259 
1 1 1    2  -28    5 o  355.604   13.578  1468.23  110.487  1468.23  110.487   0.0000   0.0000  355.604   13.578  ?   ?  0.000000 13.57818 
1 1 1    2  -28    6 f  139.024   9.0394  223.620   28.653  223.620   28.653   0.0000   0.0000  139.024   9.0394  ?   ?  0.000000 9.039373 
1 1 1    2  -28    7 o  130.586   6.0694  196.355   18.120  200.611   26.694  192.718   24.674  131.657   8.8968  129.100   8.3826 2.557129 12.22378 
1 1 1    2  -28    8 o  233.915   7.3138  630.065   39.171  707.259   56.381  558.038   54.462  247.370   9.9627  219.505   10.857 27.86510 14.73509 
1 1 1    2  -28    9 f  345.485   9.2427  1377.38   73.137  1499.12  104.351  1259.83  102.535  359.386   12.686  329.102   13.620 30.28461 18.61286 
1 1 1    2  -28   10 o  144.167   8.5471  240.348   28.121   0.0000   0.0000  240.348   28.121  ?   ?   144.167   8.5471 0.000000 8.547141 
1 1 1    2  -28   11 o  244.011   10.531  689.628   58.772   0.0000   0.0000  689.628   58.772  ?   ?   244.011   10.531 0.000000 10.53148 
1 1 1    2  -28   12 f  197.326   6.7809  448.518   30.628  451.882   43.878  445.322   42.773  197.556   9.7183  196.149   9.5410 1.407043 13.61896 
1 1 1    2  -28   13 o  204.457   9.9060  484.320   46.292  484.320   46.292   0.0000   0.0000  204.457   9.9060  ?   ?  0.000000 9.905997 
1 1 1    2  -28   14 o   60.615   6.4332   42.744   8.8031   59.178   13.408   30.291   11.671   71.143   8.3817   50.241   10.473 20.90150 13.41416 
1 1 1    2  -28   15 f   44.989   7.1962   23.891   7.1718   22.035   11.302   25.142   9.2795   42.819   11.337   45.853   9.1488 -3.033726 14.56795 
1 1 1    2  -28   16 o  112.244   8.3122  146.218   21.237   0.0000   0.0000  146.218   21.237  ?   ?   112.244   8.3122 0.000000 8.312223 
1 1 1    2  -28   17 o  102.115   8.8864  121.440   20.595  121.440   20.595   0.0000   0.0000  102.115   8.8864  ?   ?  0.000000 8.886353 
1 1 1    2  -28   18 o  217.626   10.268  550.691   51.084  550.691   51.084   0.0000   0.0000  217.626   10.268  ?   ?  0.000000 10.26827 
1 1 1    2  -28   19 o   58.555   6.6589   40.015   8.7799   31.914   13.272   46.319   11.708   51.359   11.553   62.765   8.3435 -11.40631 14.25084 
1 1 1    2  -28   20 o   67.048   6.4375   52.274   9.7733   49.030   14.718   54.833   13.071   64.180   10.356   68.329   8.5301 -4.149544 13.41643 
1 1 1    2  -28   21 o  116.455   6.2791  156.748   16.701  153.036   23.774  160.365   23.466  114.533   9.1303  117.334   8.7879 -2.800941 12.67240 
1 1 1    2  -28   22 o  291.749   11.983  998.293   79.975   0.0000   0.0000  998.293   79.975  ?   ?   291.749   11.983 0.000000 11.98319 
1 1 1    2  -28   23 o   32.132   11.477   10.429   10.685   0.0000   0.0000   10.429   10.685  ?   ?    32.132   11.477 0.000000 11.47712 
1 1 1    2  -28   24 o  162.264   6.6422  304.692   24.656  272.851   34.617  337.475   35.125  152.625   9.9480  170.110   9.0396 -17.48521 13.44161 
1 1 1    2  -28   25 o  121.780   6.6535  171.963   18.504  153.063   26.428  190.139   25.917  113.965   10.224  127.505   8.9230 -13.54002 13.57042 
1 1 1    2  -28   26 o   14.685   7.1670 -14.5065   7.8931   1.8702   11.813 -27.7167   10.609   27.063   11.335   15.124   7.5457 11.93898 13.61650 
1 1 1    2  -28   27 o   76.640   7.5236   68.936   13.048   68.049   18.851   69.751   18.079   75.069   11.304   76.234   10.634 -1.165131 15.52009 
1 1 1    2  -28   28 f   46.346   12.200   26.655   13.136   26.655   13.136   0.0000   0.0000   46.346   12.200  ?   ?  0.000000 12.19976 
1 1 1    2  -28   29 o   45.869   12.075   26.293   12.868   26.293   12.868   0.0000   0.0000   45.869   12.075  ?   ?  0.000000 12.07458 
1 1 1    2  -28   30 o   25.188   9.4633   5.8181   7.4086   20.725   10.682  -8.0009   10.284   40.754   11.124   20.171   9.3485 20.58313 14.53078 
1 1 1    2  -28   31 o   49.804   11.884   31.566   13.378   31.566   13.378   0.0000   0.0000   49.804   11.884  ?   ?  0.000000 11.88383 
1 1 1    2  -28   32 o  137.161   9.5928  228.361   29.973   0.0000   0.0000  228.361   29.973  ?   ?   137.161   9.5928 0.000000 9.592834 
1 1 1    2  -28   33 o   54.255   11.881   38.170   14.367   0.0000   0.0000   38.170   14.367  ?   ?    54.255   11.881 0.000000 11.88122 
1 1 1    2  -28   34 f   66.475   7.5279   53.505   11.270   69.361   16.281   38.918   15.616   74.531   9.7637   53.930   12.821 20.60071 16.11512 
1 1 1    2  -28   35 o   30.510   9.9106   11.550   7.9338   4.7191   11.794   17.195   10.722   27.473   11.402   36.349   11.493 -8.875561 16.18900 
1 1 1    2  -28   36 o   28.014   9.4954   9.5282   7.2636   6.1181   10.200   13.036   10.346   26.908   10.814   32.333   11.317 -5.425266 15.65316 
1 1 1    2  -28   37 o   28.422   9.5352   10.072   7.3248   11.523   11.817   9.1672   9.3343   31.359   11.913   28.423   10.634 2.935675 15.96903 
1 1 1    2  -28   38 o   59.698   11.861   49.453   15.660   49.453   15.660   0.0000   0.0000   59.698   11.861  ?   ?  0.000000 11.86079 
1 1 1    2  -27    0 o  169.092   6.5113  328.939   25.193  309.671   36.190  347.056   35.092  163.683   9.6880  173.427   8.8558 -9.744217 13.12563 
1 1 1    2  -27    1 o  321.659   8.8236  1191.63   65.003  1205.95   92.740  1177.81   91.136  322.799   12.556  319.022   12.486 3.777893 17.70745 
1 1 1    2  -27    2 o  274.923   7.9942  869.962   50.330  915.293   72.058  826.782   70.327  281.447   11.191  267.409   11.499 14.03732 16.04561 
1 1 1    2  -27    3 o  252.151   7.6463  731.672   44.148  750.276   63.219  713.963   61.678  254.833   10.846  248.578   10.850 6.255234 15.34153 
1 1 1    2  -27    4 o  456.962   11.476  2411.67  120.126  2346.52  170.712  2475.57  169.066  448.890   16.618  461.343   16.010 -12.45276 23.07548 
1 1 1    2  -27    5 o  176.299   6.5937  357.591   26.602  358.046   38.096  357.158   37.164  176.065   9.4734  175.877   9.2500 0.1877594 13.24035 
1 1 1    2  -27    6 o  368.166   13.895  1572.27  117.063  1572.27  117.063   0.0000   0.0000  368.166   13.895  ?   ?  0.000000 13.89497 
1 1 1    2  -27    7 o  371.723   13.996  1603.46  119.057  1603.46  119.057   0.0000   0.0000  371.723   13.996  ?   ?  0.000000 13.99625 
1 1 1    2  -27    8 o  120.403   6.0032  166.925   16.518  180.417   24.450  155.598   22.403  124.901   8.5914  115.963   8.4860 8.938461 12.07579 
1 1 1    2  -27    9 o  348.198   9.2896  1397.89   74.086  1477.66  105.606  1320.60  103.959  357.032   12.924  337.335   13.470 19.69711 18.66762 
1 1 1    2  -27   10 f  301.170   8.4344  1045.10   58.175  1110.54   83.066  982.098   81.501  309.723   11.720  291.103   12.240 18.62033 16.94655 
1 1 1    2  -27   11 o  225.789   10.100  589.394   52.146   0.0000   0.0000  589.394   52.146  ?   ?   225.789   10.100 0.000000 10.09988 
1 1 1    2  -27   13 o   60.001   6.4300   41.862   8.7067   49.510   13.304   36.132   11.515   64.888   9.2017   55.206   9.4374 9.681854 13.18090 
1 1 1    2  -27   14 o  150.715   6.2099  261.596   21.409  270.213   30.720  253.459   29.853  152.822   8.8061  147.988   8.8400 4.834656 12.47768 
1 1 1    2  -27   15 o  200.259   9.6224  464.309   44.045   0.0000   0.0000  464.309   44.045  ?   ?   200.259   9.6224 0.000000 9.622391 
1 1 1    2  -27   16 o  185.192   6.6619  395.182   28.236  419.087   40.517  372.608   39.373  190.249   9.3183  179.303   9.6139 10.94553 13.38872 
1 1 1    2  -27   17 o   45.381   7.0339   24.271   7.0810   27.537   10.431   21.480   9.6437   47.934   9.8227   42.245   10.096 5.689228 14.08590 
1 1 1    2  -27   18 o  198.107   9.8501  455.460   44.594  455.460   44.594   0.0000   0.0000  198.107   9.8501  ?   ?  0.000000 9.850124 
1 1 1    2  -27   19 o  129.497   8.9518  194.820   26.411  194.820   26.411   0.0000   0.0000  129.497   8.9518  ?   ?  0.000000 8.951753 
1 1 1    2  -27   20 o  162.057   6.3972  302.947   23.719  291.958   33.798  313.612   33.296  158.514   9.3422  164.414   8.8668 -5.900162 12.88012 
1 1 1    2  -27   21 o   74.760   6.3241   64.838   10.737   81.580   15.919   50.866   14.543   83.581   8.4232   65.486   10.004 18.09479 13.07782 
1 1 1    2  -27   22 o   98.868   6.4952  113.148   14.640   98.727   20.251  128.935   21.188   91.725   9.7816  105.148   8.8729 -13.42229 13.20636 
1 1 1    2  -27   23 o  295.586   12.123  1024.40   81.975   0.0000   0.0000  1024.40   81.975  ?   ?   295.586   12.123 0.000000 12.12326 
1 1 1    2  -27   24 o  230.936   10.641  623.544   56.184   0.0000   0.0000  623.544   56.184  ?   ?   230.936   10.641 0.000000 10.64123 
1 1 1    2  -27   25 o   23.051   8.8260   4.2275   6.5183   3.9602   8.4793   4.6135   10.192   25.000   9.9223   27.257   10.859 -2.257374 14.70921 
1 1 1    2  -27   26 o  297.083   8.5687  1026.61   58.296  952.195   82.358  1101.34   82.528  283.637   12.698  305.734   11.797 -22.09711 17.33246 
1 1 1    2  -27   27 o  244.273   7.7142  693.551   43.144  598.925   60.872  789.072   61.159  224.859   11.851  259.172   10.314 -34.31270 15.71070 
1 1 1    2  -27   28 o  106.674   6.5668  132.335   15.981  140.885   22.348  123.388   22.862  109.408   8.9893  102.056   9.8959 7.352272 13.36920 
1 1 1    2  -27   29 o   74.304   6.9098   64.715   11.635   72.760   16.840   57.366   16.095   78.065   9.6125   68.906   10.522 9.158844 14.25176 
1 1 1    2  -27   30 o   42.791   12.396   22.691   12.858   22.691   12.858   0.0000   0.0000   42.791   12.396  ?   ?  0.000000 12.39575 
1 1 1    2  -27   31 o   88.627   7.0692   92.521   14.244   86.249   20.331   98.566   19.961   84.070   10.798   90.417   9.7860 -6.347267 14.57280 
1 1 1    2  -27   32 o  117.912   6.6445  163.410   17.888  155.819   25.439  170.834   25.157  113.452   9.8795  119.191   9.2802 -5.739410 13.55459 
1 1 1    2  -27   33 o   48.267   9.2266   28.866   9.8372   25.822   14.194   31.681   13.646   44.609   13.053   49.533   12.119 -4.923607 17.81112 
1 1 1    2  -27   34 o   66.108   10.888   55.269   15.926   0.0000   0.0000   55.269   15.926  ?   ?    66.108   10.888 0.000000 10.88780 
1 1 1    2  -27   35 o   52.108   8.1063   33.403   9.3687   29.132   12.908   38.158   13.619   46.926   11.964   54.174   11.331 -7.248055 16.47848 
1 1 1    2  -27   36 o   51.262   12.545   35.712   14.621   35.712   14.621   0.0000   0.0000   51.262   12.545  ?   ?  0.000000 12.54529 
1 1 1    2  -27   37 o   44.473   8.5151   25.088   8.3652   14.842   13.165   32.026   10.833   34.511   12.681   49.646   9.8663 -15.13577 16.06700 
1 1 1    2  -27   38 o   70.956   10.461   66.257   16.506   0.0000   0.0000   66.257   16.506  ?   ?    70.956   10.461 0.000000 10.46061 
1 1 1    2  -27   39 f   37.482   12.519   19.779   12.628   19.779   12.628   0.0000   0.0000   37.482   12.519  ?   ?  0.000000 12.51876 
1 1 1    2  -27   40 o   46.788   12.757   32.401   14.056   32.401   14.056   0.0000   0.0000   46.788   12.757  ?   ?  0.000000 12.75685 
1 1 1    2  -26    0 o  343.735   13.011  1366.49  102.345   0.0000   0.0000  1366.49  102.345  ?   ?   343.735   13.011 0.000000 13.01148 
1 1 1    2  -26    1 o  181.768   6.5993  379.935   27.453  412.847   39.387  348.838   38.286  189.219   9.1067  173.830   9.6454 15.38976 13.26521 
1 1 1    2  -26    2 o  188.682   6.7209  409.400   29.025  393.836   41.548  424.233   40.563  184.708   9.8478  191.799   9.2528 -7.091812 13.51272 
1 1 1    2  -26    3 o  359.052   9.5418  1484.71   78.470  1401.32  111.732  1565.87  110.230  347.852   14.040  367.983   13.088 -20.13101 19.19425 
1 1 1    2  -26    4 o  236.715   7.3903  644.475   40.055  641.029   57.280  647.773   56.033  235.652   10.631  236.935   10.341 -1.283463 14.83055 
1 1 1    2  -26    5 o  254.301   7.6102  743.870   44.316  802.024   63.639  689.122   61.747  263.643   10.551  244.270   11.055 19.37375 15.28207 
1 1 1    2  -26    6 o  357.847   9.4557  1474.93   77.502  1545.60  110.533  1406.58  108.698  365.491   13.214  348.539   13.630 16.95175 18.98409 
1 1 1    2  -26    7 o   98.800   8.9203  113.219   19.987  113.219   19.987   0.0000   0.0000   98.800   8.9203  ?   ?  0.000000 8.920332 
1 1 1    2  -26    8 o  298.953   12.049  1033.45   82.406  1033.45   82.406   0.0000   0.0000  298.953   12.049  ?   ?  0.000000 12.04882 
1 1 1    2  -26    9 o  250.864   7.5750  724.142   43.513  735.970   62.312  712.885   60.791  252.407   10.794  248.427   10.699 3.980270 15.19814 
1 1 1    2  -26   10 o  162.639   6.3355  304.307   23.576  319.912   34.097  290.012   32.634  166.463   8.9683  158.463   9.0208 8.000214 12.72024 
1 1 1    2  -26   11 o  117.686   8.7672  160.313   23.483  160.313   23.483   0.0000   0.0000  117.686   8.7672  ?   ?  0.000000 8.767171 
1 1 1    2  -26   12 o   54.082   8.7699   34.530   10.501   0.0000   0.0000   34.530   10.501  ?   ?    54.082   8.7699 0.000000 8.769879 
1 1 1    2  -26   13 o   43.311   9.4590   22.457   9.1279   0.0000   0.0000   22.457   9.1279  ?   ?    43.311   9.4590 0.000000 9.458967 
1 1 1    2  -26   14 o  253.552   10.776  743.888   62.492   0.0000   0.0000  743.888   62.492  ?   ?   253.552   10.776 0.000000 10.77578 
1 1 1    2  -26   15 o   68.535   6.0522   54.397   9.4113   53.465   13.762   55.216   12.899   67.495   9.1282   68.737   8.3573 -1.242203 12.37614 
1 1 1    2  -26   16 o  242.538   7.4807  677.835   41.543  724.770   59.315  632.643   58.203  250.205   10.364  233.609   10.898 16.59608 15.03915 
1 1 1    2  -26   17 o  210.645   6.9992  511.248   33.752  558.662   48.353  466.192   47.135  219.709   9.6234  200.524   10.288 19.18463 14.08731 
1 1 1    2  -26   18 o  264.522   7.8530  807.220   47.568  863.311   67.759  752.715   66.794  272.776   10.858  254.493   11.478 18.28319 15.79996 
1 1 1    2  -26   19 o  189.578   6.7278  414.303   29.192  425.659   41.855  403.547   40.736  191.612   9.5587  186.557   9.5569 5.055191 13.51675 
1 1 1    2  -26   20 o  132.238   8.9474  203.040   26.964  203.040   26.964   0.0000   0.0000  132.238   8.9474  ?   ?  0.000000 8.947412 
1 1 1    2  -26   21 o   30.710   8.3432   11.251   6.0251   12.123   8.9225   10.521   8.1688   32.710   10.500   30.725   10.061 1.984211 14.54247 
1 1 1    2  -26   22 o  136.399   6.1629  214.668   19.221  210.495   27.408  218.706   26.962  134.574   8.9348  137.251   8.6126 -2.676926 12.40997 
1 1 1    2  -26   23 o   21.499   9.0342   0.7397   7.5428 -15.6229   9.7892   24.651   11.834   17.069   8.2484   45.132   11.428 -28.06315 14.09373 
1 1 1    2  -26   24 o  119.632   8.9319  166.781   24.319   0.0000   0.0000  166.781   24.319  ?   ?   119.632   8.9319 0.000000 8.931851 
1 1 1    2  -26   25 o  147.828   9.3694  254.859   31.588   0.0000   0.0000  254.859   31.588  ?   ?   147.828   9.3694 0.000000 9.369421 
1 1 1    2  -26   26 o  223.684   7.3300  579.419   37.536  594.341   53.181  564.604   52.989  225.429   10.318  219.603   10.557 5.825806 14.76151 
1 1 1    2  -26   27 o  100.324   6.8533  116.905   15.667  101.052   22.440  131.981   21.883   92.304   10.809  106.120   9.0825 -13.81588 14.11865 
1 1 1    2  -26   28 o  108.595   6.5569  136.910   16.247  137.705   23.827  136.220   22.213  108.101   9.7182  107.698   9.0815 0.4035034 13.30103 
1 1 1    2  -26   29 o   26.844   9.9742   6.6383   8.1844   18.877   11.037  -8.3124   12.199   39.501   11.497   22.565   10.358 16.93576 15.47468 
1 1 1    2  -26   30 o   92.503   6.7406   99.911   14.196  101.736   19.717   97.946   20.455   92.555   9.4242   90.596   10.016 1.959457 13.75268 
1 1 1    2  -26   31 o   69.555   11.403   59.319   17.552   59.319   17.552   0.0000   0.0000   69.555   11.403  ?   ?  0.000000 11.40262 
1 1 1    2  -26   32 o   91.688   6.9121   98.886   14.422   92.800   20.544  104.799   20.249   87.386   10.463   93.329   9.6012 -5.943283 14.20073 
1 1 1    2  -26   33 o   52.999   8.9606   34.318   10.499   58.418   15.269   12.700   14.461   69.078   9.9267   35.208   13.223 33.86997 16.53403 
1 1 1    2  -26   34 o   45.271   9.0322   25.414   9.0449   27.413   12.216   22.989   13.456   46.204   11.562   42.279   12.793 3.925583 17.24406 
1 1 1    2  -26   36 o   93.886   6.7232  105.244   14.374  101.651   20.426  108.769   20.232   90.093   10.062   93.594   9.5638 -3.500946 13.88175 
1 1 1    2  -26   37 o  108.386   9.2391  146.487   22.738   0.0000   0.0000  146.487   22.738  ?   ?   108.386   9.2391 0.000000 9.239116 
1 1 1    2  -26   38 o   28.491   9.9094   9.8025   7.9255   11.780   11.752   8.1528   10.733   31.743   11.920   28.613   11.223 3.130533 16.37226 
1 1 1    2  -26   39 o   76.548   7.0942   71.871   12.307   90.362   17.694   54.539   17.131   83.972   9.3499   62.626   12.371 21.34634 15.50696 
1 1 1    2  -26   40 o   62.009   11.660   53.078   15.966   53.078   15.966   0.0000   0.0000   62.009   11.660  ?   ?  0.000000 11.65980 
1 1 1    2  -26   41 o   56.441   12.325   46.149   15.499   46.149   15.499   0.0000   0.0000   56.441   12.325  ?   ?  0.000000 12.32480 
1 1 1    2  -25    0 o  493.316   12.125  2804.70  137.127  2901.55  194.831  2709.63  193.034  500.167   17.017  483.174   17.456 16.99246 24.37795 
1 1 1    2  -25    1 o  550.367   18.945  3521.77  238.668   0.0000   0.0000  3521.77  238.668  ?   ?   550.367   18.945 0.000000 18.94481 
1 1 1    2  -25    2 o  474.163   16.662  2606.37  180.837   0.0000   0.0000  2606.37  180.837  ?   ?   474.163   16.662 0.000000 16.66236 
1 1 1    2  -25    3 o  230.584   7.2976  611.232   38.527  595.466   55.118  626.294   53.873  227.212   10.611  233.098   10.106 -5.886154 14.65344 
1 1 1    2  -25    4 o  377.117   9.8144  1637.04   84.775  1698.38  120.868  1577.66  118.935  383.341   13.776  369.382   14.071 13.95944 19.69226 
1 1 1    2  -25    5 o  622.343   14.770  4476.00  210.720  4830.46  299.013  4126.29  297.004  643.886   20.283  594.287   21.838 49.59949 29.80377 
1 1 1    2  -25    6 f   82.138   5.9868   77.849   11.196   93.037   17.126   66.515   14.795   89.577   8.4393   75.572   8.6981 14.00453 12.11938 
1 1 1    2  -25    7 o  714.163   16.784  5911.73  274.778  6269.51  389.518  5557.31  387.678  731.382   23.261  687.625   24.633 43.75726 33.88061 
1 1 1    2  -25    8 o  289.558   11.794  968.147   78.125  968.147   78.125   0.0000   0.0000  289.558   11.794  ?   ?  0.000000 11.79411 
1 1 1    2  -25    9 o  150.081   9.0059  260.007   30.842  260.007   30.842   0.0000   0.0000  150.081   9.0059  ?   ?  0.000000 9.005859 
1 1 1    2  -25   10 o  284.382   11.647  934.248   75.767  934.248   75.767   0.0000   0.0000  284.382   11.647  ?   ?  0.000000 11.64658 
1 1 1    2  -25   11 o  232.066   7.2747  619.472   38.653  657.183   55.387  583.667   53.969  238.642   10.147  224.818   10.501 13.82393 14.60248 
1 1 1    2  -25   12 o   91.296   5.9270   96.109   12.338  110.964   18.246   83.595   16.747   97.883   8.2067   84.790   8.7408 13.09275 11.98960 
1 1 1    2  -25   13 o  128.431   8.3670  190.581   24.500   0.0000   0.0000  190.581   24.500  ?   ?   128.431   8.3670 0.000000 8.366950 
1 1 1    2  -25   14 o  381.037   14.090  1685.50  122.865   0.0000   0.0000  1685.50  122.865  ?   ?   381.037   14.090 0.000000 14.08993 
1 1 1    2  -25   15 o  414.313   15.160  1998.02  143.742  1998.02  143.742   0.0000   0.0000  414.313   15.160  ?   ?  0.000000 15.15964 
1 1 1    2  -25   16 o   60.074   6.3948   41.943   8.6715   27.659   13.162   52.898   11.527   47.964   12.001   67.384   7.5940 -19.41933 14.20186 
1 1 1    2  -25   17 o   99.327   5.9775  113.784   13.548  130.846   19.797   98.755   18.580  106.276   8.1890   92.136   8.9076 14.14052 12.09984 
1 1 1    2  -25   18 o  147.670   6.2108  251.154   20.978  263.329   30.002  239.507   29.344  150.871   8.7117  143.825   8.9442 7.046463 12.48568 
1 1 1    2  -25   19 o  142.421   6.2105  233.709   20.228  258.388   29.123  210.706   28.117  149.434   8.5368  134.793   9.1535 14.64101 12.51659 
1 1 1    2  -25   20 o   74.328   6.1990   63.991   10.467   65.891   15.628   62.445   14.095   74.956   9.2936   73.066   8.5780 1.890213 12.64728 
1 1 1    2  -25   21 o  180.401   9.5351  377.517   39.293  377.517   39.293   0.0000   0.0000  180.401   9.5351  ?   ?  0.000000 9.535114 
1 1 1    2  -25   22 o  242.136   10.766  681.913   59.613  681.913   59.613   0.0000   0.0000  242.136   10.766  ?   ?  0.000000 10.76632 
1 1 1    2  -25   23 o  118.458   6.1348  161.990   16.603  170.515   24.023  154.193   22.973  121.118   8.7101  115.133   8.7698 5.984619 12.36020 
1 1 1    2  -25   24 o  248.342   7.6993  712.908   43.780  655.909   61.762  770.472   62.068  237.005   11.401  257.246   10.547 -20.24150 15.53145 
1 1 1    2  -25   26 o  189.933   9.8936  420.722   42.929   0.0000   0.0000  420.722   42.929  ?   ?   189.933   9.8936 0.000000 9.893600 
1 1 1    2  -25   27 o  115.993   6.3394  155.721   16.793  150.024   23.778  161.390   23.720  113.227   9.2409  117.557   8.8669 -4.329887 12.80685 
1 1 1    2  -25   28 o  166.947   6.6945  322.623   25.569  305.478   35.760  340.557   36.575  161.574   9.6990  170.740   9.3803 -9.165298 13.49304 
1 1 1    2  -25   29 o   35.686   12.146   14.066   11.887   14.066   11.887   0.0000   0.0000   35.686   12.146  ?   ?  0.000000 12.14647 
1 1 1    2  -25   30 o  162.055   6.7781  305.005   25.125  293.759   35.675  316.073   35.392  157.868   9.9075  163.973   9.4553 -6.105927 13.69528 
1 1 1    2  -25   31 o   79.536   7.3027   74.259   13.167   78.147   19.068   70.716   18.203   80.609   10.573   76.594   10.655 4.015549 15.01062 
1 1 1    2  -25   32 o  118.016   9.5539  165.928   25.627  165.928   25.627   0.0000   0.0000  118.016   9.5539  ?   ?  0.000000 9.553912 
1 1 1    2  -25   33 o   55.434   8.1414   36.955   10.038   32.464   13.633   42.273   14.835   50.703   11.929   58.153   11.535 -7.450405 16.59443 
1 1 1    2  -25   34 o   94.028   9.8116  107.408   20.838  107.408   20.838   0.0000   0.0000   94.028   9.8116  ?   ?  0.000000 9.811611 
1 1 1    2  -25   35 o   39.658   9.9083   19.835   8.9816   8.1723   12.960   30.613   12.459   31.070   12.287   48.891   11.337 -17.82094 16.71845 
1 1 1    2  -25   36 o   70.629   10.673   62.915   16.743   0.0000   0.0000   62.915   16.743  ?   ?    70.629   10.673 0.000000 10.67329 
1 1 1    2  -25   37 o   42.626   9.4498   23.144   8.9916   18.620   13.181   27.083   12.297   38.004   12.791   45.201   11.758 -7.196796 17.37419 
1 1 1    2  -25   38 o   82.556   6.6523   81.988   12.483   68.320   17.324   96.749   18.004   72.678   10.719   88.030   9.0504 -15.35118 14.02888 
1 1 1    2  -25   39 o   38.930   9.2194   19.704   8.1001   22.692   12.879   17.749   10.419   40.416   12.570   36.378   11.304 4.037804 16.90524 
1 1 1    2  -25   40 f   50.006   8.9202   32.202   9.8507   20.835   12.718   49.249   15.575   38.550   12.549   59.907   11.761 -21.35732 17.19902 
1 1 1    2  -25   41 o   40.112   12.841   23.423   13.350   23.423   13.350   0.0000   0.0000   40.112   12.841  ?   ?  0.000000 12.84063 
1 1 1    2  -25   42 o   30.856   12.031   11.905   12.275   11.905   12.275   0.0000   0.0000   30.856   12.031  ?   ?  0.000000 12.03138 
1 1 1    2  -24    0 o  381.337   9.9657  1672.92   87.045  1532.46  123.815  1810.19  122.397  364.139   14.864  396.088   13.499 -31.94910 20.07879 
1 1 1    2  -24    1 o  224.939   7.1999  581.444   37.079  567.416   53.078  594.815   51.820  221.889   10.464  227.250   9.9714 -5.360992 14.45436 
1 1 1    2  -24    2 o  521.717   18.032  3153.38  215.340   0.0000   0.0000  3153.38  215.340  ?   ?   521.717   18.032 0.000000 18.03201 
1 1 1    2  -24    3 o  414.483   14.887  1984.52  141.221   0.0000   0.0000  1984.52  141.221  ?   ?   414.483   14.887 0.000000 14.88680 
1 1 1    2  -24    4 o  316.021   8.6377  1148.12   62.518  1277.71   89.437  1024.29   87.425  332.987   11.735  297.933   12.830 35.05420 17.38726 
1 1 1    2  -24    5 o  156.654   6.2544  282.070   22.416  318.342   32.750  250.102   30.746  166.243   8.6229  147.245   9.1537 18.99773 12.57556 
1 1 1    2  -24    6 o   98.175   5.8208  110.981   13.042  112.956   19.296  109.321   17.695   98.785   8.6065   97.235   8.0094 1.549164 11.75674 
1 1 1    2  -24    7 o  301.776   8.4049  1047.05   58.089  1112.25   83.012  984.479   81.315  310.605   11.679  292.119   12.169 18.48560 16.86686 
1 1 1    2  -24    8 o  141.135   6.0912  229.030   19.661  249.048   28.630  211.162   27.048  146.976   8.5338  135.271   8.7696 11.70474 12.23652 
1 1 1    2  -24    9 o  259.717   11.077  777.937   65.797  777.937   65.797   0.0000   0.0000  259.717   11.077  ?   ?  0.000000 11.07652 
1 1 1    2  -24   10 o  262.306   11.134  793.754   66.798  793.754   66.798   0.0000   0.0000  262.306   11.134  ?   ?  0.000000 11.13384 
1 1 1    2  -24   11 o  199.851   6.7918  459.185   31.071  490.038   44.706  430.353   43.216  206.178   9.4839  193.148   9.7919 13.02940 13.63180 
1 1 1    2  -24   12 o  381.418   14.043  1683.88  122.581   0.0000   0.0000  1683.88  122.581  ?   ?   381.418   14.043 0.000000 14.04320 
1 1 1    2  -24   13 o  301.874   8.4437  1048.78   58.376  1094.68   83.223  1004.33   81.904  307.822   11.815  294.759   12.147 13.06296 16.94570 
1 1 1    2  -24   14 o  289.049   8.2275  961.664   54.463  1012.60   77.619  912.261   76.438  296.040   11.459  280.878   11.898 15.16217 16.51876 
1 1 1    2  -24   15 f   24.674   9.0799   5.5228   6.7537   0.0000   0.0000   5.5228   6.7537  ?   ?    24.674   9.0799 0.000000 9.079855 
1 1 1    2  -24   16 o  373.492   13.889  1618.93  118.712   0.0000   0.0000  1618.93  118.712  ?   ?   373.492   13.889 0.000000 13.88895 
1 1 1    2  -24   17 o  254.571   7.6680  746.220   44.699  786.818   63.673  706.771   62.765  260.862   10.670  247.123   11.107 13.73946 15.40203 
1 1 1    2  -24   18 o  299.690   8.4323  1035.21   57.874  1078.94   82.216  992.269   81.482  305.161   11.774  292.520   12.177 12.64120 16.93895 
1 1 1    2  -24   19 o  377.890   9.9053  1649.90   85.735  1687.84  121.537  1612.31  120.959  380.738   13.948  372.001   14.210 8.736938 19.91172 
1 1 1    2  -24   20 o  188.520   6.6895  409.380   28.864  424.237   41.064  394.871   40.580  191.464   9.3844  184.657   9.6195 6.806763 13.43877 
1 1 1    2  -24   21 o  140.002   6.1632  225.868   19.732  235.396   28.120  216.626   27.695  142.569   8.6444  136.705   8.8856 5.864197 12.39671 
1 1 1    2  -24   22 o  203.331   9.8736  479.568   45.886  479.568   45.886   0.0000   0.0000  203.331   9.8736  ?   ?  0.000000 9.873648 
1 1 1    2  -24   23 o   79.292   8.7929   73.534   15.715   73.534   15.715   0.0000   0.0000   79.292   8.7929  ?   ?  0.000000 8.792926 
1 1 1    2  -24   24 o  222.593   7.2093  571.966   36.739  616.424   52.193  528.303   51.724  230.378   9.9057  213.031   10.625 17.34717 14.52625 
1 1 1    2  -24   25 o  210.772   7.1527  513.047   34.511  466.726   48.556  560.331   49.059  200.110   10.623  219.582   9.7704 -19.47160 14.43269 
1 1 1    2  -24   26 o  172.651   6.6575  344.236   26.301  313.941   37.141  374.705   37.248  164.112   9.9186  179.577   9.0774 -15.46513 13.44541 
1 1 1    2  -24   27 o   60.280   11.782   43.905   15.697   0.0000   0.0000   43.905   15.697  ?   ?    60.280   11.782 0.000000 11.78184 
1 1 1    2  -24   28 o  362.652   9.7604  1532.78   81.070  1437.60  114.478  1628.54  114.823  347.852   14.387  371.022   13.523 -23.16995 19.74440 
1 1 1    2  -24   29 o  129.976   8.8945  197.349   26.343  197.349   26.343   0.0000   0.0000  129.976   8.8945  ?   ?  0.000000 8.894493 
1 1 1    2  -24   30 o  131.725   6.6312  201.280   19.960  172.855   28.349  229.225   28.108  121.002   10.318  139.979   8.8039 -18.97623 13.56361 
1 1 1    2  -24   31 o  257.346   7.9393  772.004   46.782  781.138   66.410  763.005   65.913  256.673   11.314  253.633   11.365 3.039749 16.03662 
1 1 1    2  -24   32 o   65.703   7.5889   50.990   11.221   63.485   15.293   36.419   16.514   72.894   9.3680   53.873   13.422 19.02163 16.36751 
1 1 1    2  -24   33 o   97.845   9.8186  114.737   21.726  114.737   21.726   0.0000   0.0000   97.845   9.8186  ?   ?  0.000000 9.818567 
1 1 1    2  -24   34 o   27.291   10.118   7.2399   8.4126   3.5586   12.274   10.501   11.553   28.062   11.637   32.130   11.866 -4.067936 16.62043 
1 1 1    2  -24   35 o   69.113   7.3704   56.942   11.498   51.837   16.419   61.854   16.106   64.158   11.590   70.883   10.205 -6.725533 15.44242 
1 1 1    2  -24   36 o  103.427   6.5304  126.420   15.405  141.665   22.259  112.406   21.341  108.041   9.0709   95.675   9.8715 12.36521 13.40627 
1 1 1    2  -24   37 o   29.418   11.389   8.1666   10.939   0.0000   0.0000   8.1666   10.939  ?   ?    29.418   11.389 0.000000 11.38924 
1 1 1    2  -24   38 f   81.100   6.9990   79.154   12.885   82.499   18.382   75.922   18.067   80.782   10.149   77.232   10.474 3.549629 14.58484 
1 1 1    2  -24   39 o   19.591   8.7842  -2.4037   8.1645 -15.4735   10.773   15.236   12.515   17.739   8.5915   34.768   12.421 -17.02966 15.10280 
1 1 1    2  -24   40 o   31.512   10.420   12.753   8.7542   10.920   11.681   15.102   13.222   30.963   11.825   34.472   12.701 -3.508541 17.35379 
1 1 1    2  -24   41 o   63.069   8.0660   49.961   11.395   51.504   15.490   48.142   16.824   61.543   11.399   58.111   12.959 3.431820 17.25914 
1 1 1    2  -24   42 o   42.170   13.862   27.088   15.500   27.088   15.500   0.0000   0.0000   42.170   13.862  ?   ?  0.000000 13.86199 
1 1 1    2  -24   43 o   49.567   13.952   39.034   16.521   39.034   16.521   0.0000   0.0000   49.567   13.952  ?   ?  0.000000 13.95227 
1 1 1    2  -23    0 o  292.136   8.2723  980.596   55.345  943.597   78.940  1016.36   77.615  286.175   12.060  297.100   11.417 -10.92572 16.60686 
1 1 1    2  -23    1 o  384.292   9.9737  1697.79   87.791  1651.61  124.947  1742.82  123.379  378.409   14.430  388.824   13.864 -10.41519 20.01070 
1 1 1    2  -23    2 o  568.589   13.627  3721.49  177.620  3892.93  252.186  3552.73  250.212  580.075   18.990  553.914   19.736 26.16071 27.38849 
1 1 1    2  -23    3 o  453.383   15.972  2372.84  165.751   0.0000   0.0000  2372.84  165.751  ?   ?   453.383   15.972 0.000000 15.97243 
1 1 1    2  -23    4 o  168.169   8.8130  325.633   33.857   0.0000   0.0000  325.633   33.857  ?   ?   168.169   8.8130 0.000000 8.812960 
1 1 1    2  -23    5 o  458.753   11.325  2419.63  119.103  2697.29  169.400  2148.19  167.490  483.515   15.302  431.112   16.981 52.40384 22.85809 
1 1 1    2  -23    6 o  933.526   21.560 10102.90  461.404 10451.34  653.473  9756.47  651.579  943.908   30.238  911.259   31.237 32.64856 43.47540 
1 1 1    2  -23    7 f  377.364   9.7913  1637.36   84.632  1740.26  120.566  1537.41  118.829  388.502   13.558  365.018   14.228 23.48322 19.65337 
1 1 1    2  -23    8 o  167.466   9.2517  323.173   35.380  323.173   35.380   0.0000   0.0000  167.466   9.2517  ?   ?  0.000000 9.251725 
1 1 1    2  -23    9 o  343.842   9.2146  1359.41   72.567  1296.89  103.370  1420.16  101.897  335.233   13.478  350.959   12.686 -15.72617 18.50939 
1 1 1    2  -23   10 o  210.723   6.9171  510.264   33.369  603.707   48.011  422.939   46.412  229.022   9.1630  191.469   10.615 37.55295 14.02319 
1 1 1    2  -23   12 o  164.917   9.2104  313.653   34.683  313.653   34.683   0.0000   0.0000  164.917   9.2104  ?   ?  0.000000 9.210445 
1 1 1    2  -23   13 o  193.873   6.7270  432.099   29.852  455.592   42.829  409.902   41.631  198.804   9.4244  188.520   9.6653 10.28403 13.49950 
1 1 1    2  -23   14 o  213.982   6.9938  526.474   34.262  547.134   48.974  506.668   47.949  217.819   9.8331  209.569   10.009 8.249924 14.03133 
1 1 1    2  -23   15 o  254.398   7.6393  744.465   44.501  810.488   63.542  680.909   62.343  265.042   10.479  242.774   11.232 22.26788 15.36116 
1 1 1    2  -23   16 o  157.631   8.8357  286.808   31.801   0.0000   0.0000  286.808   31.801  ?   ?   157.631   8.8357 0.000000 8.835651 
1 1 1    2  -23   17 o   75.366   8.4024   66.157   14.270   0.0000   0.0000   66.157   14.270  ?   ?    75.366   8.4024 0.000000 8.402439 
1 1 1    2  -23   18 o  198.388   6.8256  452.907   30.996  470.228   44.268  436.247   43.415  201.769   9.5980  194.296   9.7786 7.472580 13.70192 
1 1 1    2  -23   19 o  141.652   6.1771  230.997   20.011  268.326   28.940  196.800   27.699  152.438   8.3129  130.338   9.3322 22.10068 12.49778 
1 1 1    2  -23   20 o  150.977   6.2674  262.447   21.645  280.537   31.184  245.631   30.067  155.776   8.7679  145.689   9.0471 10.08727 12.59866 
1 1 1    2  -23   21 o  211.391   7.0228  514.779   33.985  570.917   48.499  460.617   47.638  222.172   9.5446  199.328   10.462 22.84381 14.16152 
1 1 1    2  -23   22 o  247.186   7.5860  704.549   42.936  754.968   61.034  655.153   60.411  255.213   10.454  237.536   11.125 17.67635 15.26618 
1 1 1    2  -23   23 o  120.374   8.8315  168.224   24.201  168.224   24.201   0.0000   0.0000  120.374   8.8315  ?   ?  0.000000 8.831495 
1 1 1    2  -23   25 o  149.944   6.3059  259.344   21.628  239.087   30.679  279.357   30.494  143.400   9.3838  155.221   8.6034 -11.82045 12.73085 
1 1 1    2  -23   26 o  107.768   6.4169  134.267   15.781  136.822   21.825  131.468   22.845  108.378   8.8619  106.096   9.4932 2.281982 12.98667 
1 1 1    2  -23   27 o   79.625   6.8193   73.655   12.328   65.687   16.789   82.978   18.160   74.542   10.083   84.035   9.5985 -9.492775 13.92125 
1 1 1    2  -23   28 o  110.619   9.4328  143.120   23.692   0.0000   0.0000  143.120   23.692  ?   ?   110.619   9.4328 0.000000 9.432794 
1 1 1    2  -23   29 o   77.155   6.9476   69.331   12.157   70.022   16.440   68.499   18.060   77.017   9.5132   75.881   10.677 1.136604 14.30029 
1 1 1    2  -23   30 o   52.834   7.9213   33.060   9.2988   32.228   13.105   33.904   13.196   51.437   11.412   52.811   11.245 -1.373745 16.02168 
1 1 1    2  -23   31 o  110.807   6.3823  142.464   16.144  144.926   22.938  140.047   22.725  111.081   9.0869  109.161   9.1658 1.920746 12.90671 
1 1 1    2  -23   32 o  126.204   6.6396  185.171   19.142  175.684   27.236  194.432   26.908  121.899   9.8298  128.514   9.1942 -6.615356 13.45949 
1 1 1    2  -23   33 o   44.429   9.8371   24.188   9.7544   18.335   14.115   29.538   13.495   39.658   13.235   48.700   12.133 -9.041843 17.95512 
1 1 1    2  -23   34 o   57.877   12.168   41.962   15.631   41.962   15.631   0.0000   0.0000   57.877   12.168  ?   ?  0.000000 12.16775 
1 1 1    2  -23   36 o   91.399   6.7775   98.747   14.100  104.404   20.008   93.165   19.873   92.649   9.5572   87.165   10.134 5.483482 13.92981 
1 1 1    2  -23   37 f   63.838   7.6252   49.130   10.939   48.772   15.569   49.479   15.372   61.833   11.404   62.422   11.151 -0.5897255 15.94982 
1 1 1    2  -23   38 o   34.720   11.271   15.118   10.262   0.0000   0.0000   15.118   10.262  ?   ?    34.720   11.271 0.000000 11.27095 
1 1 1    2  -23   39 o   65.572   7.6239   52.501   11.247   45.712   14.804   61.769   17.296   59.026   11.353   68.824   11.358 -9.798302 16.05894 
1 1 1    2  -23   40 o   15.941   7.5619  -7.9449   7.4330 -12.0479   9.7510  -2.2536   11.484   17.525   8.4081   23.300   10.435 -5.774910 13.40069 
1 1 1    2  -23   41 o   72.795   8.1068   66.120   13.299   64.320   19.465   67.696   18.214   67.760   13.003   70.833   11.619 -3.072533 17.43839 
1 1 1    2  -23   42 o   77.414   7.7691   74.743   13.601   75.664   19.562   73.880   18.924   74.129   11.915   73.540   11.610 0.5888901 16.63632 
1 1 1    2  -23   43 o   56.936   13.513   48.914   17.371   48.914   17.371   0.0000   0.0000   56.936   13.513  ?   ?  0.000000 13.51277 
1 1 1    2  -23   44 o   29.104   12.258   8.2982   13.937   8.2982   13.937   0.0000   0.0000   29.104   12.258  ?   ?  0.000000 12.25791 
1 1 1    2  -22    0 o  750.333   25.046  6533.04  430.207  6533.04  430.207   0.0000   0.0000  750.333   25.046  ?   ?  0.000000 25.04573 
1 1 1    2  -22    1 o  633.874   15.045  4623.76  218.628  4550.91  310.110  4695.75  308.271  627.184   21.601  637.224   21.132 -10.03998 30.21860 
1 1 1    2  -22    2 o  412.707   10.476  1957.29   99.032  2013.20  140.956  1902.79  139.167  418.051   14.731  406.379   14.964 11.67212 20.99820 
1 1 1    2  -22    3 o  457.910   11.346  2408.77  119.102  2523.25  169.441  2296.98  167.447  467.912   15.819  446.322   16.393 21.58914 22.78124 
1 1 1    2  -22    4 o  255.769   10.658  752.622   62.357   0.0000   0.0000  752.622   62.357  ?   ?   255.769   10.658 0.000000 10.65829 
1 1 1    2  -22    5 o  670.495   22.447  5205.27  344.533   0.0000   0.0000  5205.27  344.533  ?   ?   670.495   22.447 0.000000 22.44652 
1 1 1    2  -22    6 o  513.186   12.473  3027.45  146.741  3145.20  208.403  2911.66  206.655  522.065   17.438  502.179   17.980 19.88605 25.04703 
1 1 1    2  -22    7 o  325.936   12.652  1223.32   94.358  1223.32   94.358   0.0000   0.0000  325.936   12.652  ?   ?  0.000000 12.65234 
1 1 1    2  -22    8 o  339.136   9.0561  1321.49   70.343  1449.55  100.286  1197.46   98.694  354.842   12.347  322.344   13.385 32.49820 18.21022 
1 1 1    2  -22    9 o  258.198   7.6676  765.818   45.335  806.844   64.885  726.687   63.368  264.760   10.712  251.209   11.031 13.55093 15.37624 
1 1 1    2  -22   10 o  184.716   9.1931  392.855   38.806   0.0000   0.0000  392.855   38.806  ?   ?   184.716   9.1931 0.000000 9.193138 
1 1 1    2  -22   11 o  254.417   7.6359  743.731   44.485  729.093   63.586  757.764   62.258  251.562   11.053  256.521   10.610 -4.958603 15.32115 
1 1 1    2  -22   12 o  643.385   21.844  4815.25  321.717  4815.25  321.717   0.0000   0.0000  643.385   21.844  ?   ?  0.000000 21.84410 
1 1 1    2  -22   13 o   71.282   8.8687   59.281   14.180   59.281   14.180   0.0000   0.0000   71.282   8.8687  ?   ?  0.000000 8.868728 
1 1 1    2  -22   14 o  175.819   6.5134  355.335   26.207  364.276   37.636  346.918   36.515  177.765   9.2675  173.472   9.2151 4.293030 13.06929 
1 1 1    2  -22   15 o  333.145   9.0163  1277.07   68.795  1330.62   97.793  1224.60   96.798  339.447   12.589  325.543   12.997 13.90454 18.09404 
1 1 1    2  -22   16 o  518.672   12.676  3104.72  150.716  3204.60  213.589  3005.66  212.702  524.938   17.775  508.150   18.289 16.78842 25.50336 
1 1 1    2  -22   17 o   98.376   8.2451  112.057   18.423   0.0000   0.0000  112.057   18.423  ?   ?    98.376   8.2451 0.000000 8.245071 
1 1 1    2  -22   18 o  217.077   9.9883  544.068   49.572   0.0000   0.0000  544.068   49.572  ?   ?   217.077   9.9883 0.000000 9.988254 
1 1 1    2  -22   19 o  101.818   5.9950  119.481   13.931  125.493   20.303  114.133   19.150  104.066   8.5869   99.223   8.5009 4.843658 12.08306 
1 1 1    2  -22   20 o  210.514   10.027  512.292   48.251  512.292   48.251   0.0000   0.0000  210.514   10.027  ?   ?  0.000000 10.02718 
1 1 1    2  -22   21 o   90.575   5.9150   94.658   12.214   99.578   17.495   89.979   17.061   92.618   8.3287   87.969   8.5686 4.649017 11.94937 
1 1 1    2  -22   22 o  197.681   6.8246  450.067   30.881  474.125   43.833  426.360   43.513  202.460   9.4704  191.881   9.9259 10.57928 13.71902 
1 1 1    2  -22   23 o  546.037   13.363  3470.26  167.276  3828.05  236.806  3113.93  236.322  569.581   18.159  511.938   20.176 57.64279 27.14459 
1 1 1    2  -22   24 o  227.291   10.404  599.524   54.064  599.524   54.064   0.0000   0.0000  227.291   10.404  ?   ?  0.000000 10.40353 
1 1 1    2  -22   25 o  230.745   10.442  618.508   55.094  618.508   55.094   0.0000   0.0000  230.745   10.442  ?   ?  0.000000 10.44243 
1 1 1    2  -22   26 o  209.732   7.0587  507.645   33.890  554.045   48.205  462.298   47.654  218.484   9.6482  199.314   10.466 19.16983 14.23476 
1 1 1    2  -22   27 o   57.430   6.8357   38.550   8.8231   33.465   13.286   42.562   11.801   52.637   11.345   60.025   8.8404 -7.387489 14.38298 
1 1 1    2  -22   28 o   54.119   7.9636   34.564   9.5849   16.045   12.371   62.372   15.160   37.736   12.383   72.771   9.2995 -35.03505 15.48632 
1 1 1    2  -22   29 o  197.941   9.9300  456.901   44.915   0.0000   0.0000  456.901   44.915  ?   ?   197.941   9.9300 0.000000 9.929972 
1 1 1    2  -22   30 o   71.714   6.5814   59.869   10.699   53.946   14.710   66.523   15.591   67.387   9.8098   75.097   9.2516 -7.710526 13.48421 
1 1 1    2  -22   31 o   20.207   8.5144   0.5750   6.7287   2.1698   9.4055  -1.0968   9.6301   24.716   10.213   22.949   9.9381 1.767134 14.24997 
1 1 1    2  -22   32 o   97.470   9.3044  111.984   20.538  111.984   20.538   0.0000   0.0000   97.470   9.3044  ?   ?  0.000000 9.304369 
1 1 1    2  -22   33 o   19.429   8.7185  -3.5270   8.0609   6.0008   11.811 -11.8348   11.029   29.525   11.713   19.809   9.3410 9.715786 14.98163 
1 1 1    2  -22   34 o   68.821   11.011   57.732   16.786   0.0000   0.0000   57.732   16.786  ?   ?    68.821   11.011 0.000000 11.01053 
1 1 1    2  -22   35 o   99.451   9.7071  118.812   21.849  118.812   21.849   0.0000   0.0000   99.451   9.7071  ?   ?  0.000000 9.707093 
1 1 1    2  -22   36 o  115.431   9.1149  159.913   23.924  159.913   23.924   0.0000   0.0000  115.431   9.1149  ?   ?  0.000000 9.114907 
1 1 1    2  -22   37 o   37.245   10.059   17.436   8.7892   26.610   12.598   8.7368   12.268   45.453   11.939   31.025   12.047 14.42801 16.96097 
1 1 1    2  -22   38 o   28.080   10.284   8.3318   8.6466   8.1968   11.582   8.5017   12.996   29.968   11.686   31.117   12.305 -1.149151 16.97004 
1 1 1    2  -22   39 o  113.900   9.5185  160.715   24.627   0.0000   0.0000  160.715   24.627  ?   ?   113.900   9.5185 0.000000 9.518461 
1 1 1    2  -22   40 o   63.761   8.7563   50.764   12.461   48.735   18.714   52.380   16.702   58.859   14.062   62.614   12.074 -3.754723 18.53436 
1 1 1    2  -22   41 o   34.159   11.266   15.264   10.235   18.969   15.281   12.250   13.783   37.723   13.693   32.896   12.771 4.826527 18.72395 
1 1 1    2  -22   42 o   66.840   7.9734   55.761   11.977   65.807   17.994   47.770   16.048   69.684   11.677   58.638   12.330 11.04595 16.98169 
1 1 1    2  -22   43 o   27.499   10.538   8.3922   9.2972   2.2330   13.630   13.751   12.714   26.674   11.683   32.812   12.382 -6.137693 17.02332 
1 1 1    2  -22   44 o   28.724   12.123   7.2765   13.679   7.2765   13.679   0.0000   0.0000   28.724   12.123  ?   ?  0.000000 12.12334 
1 1 1    2  -22   45 o   41.366   12.764   26.407   13.311   26.407   13.311   0.0000   0.0000   41.366   12.764  ?   ?  0.000000 12.76440 
1 1 1    2  -21    0 o  465.056   16.440  2491.20  174.992  2491.20  174.992   0.0000   0.0000  465.056   16.440  ?   ?  0.000000 16.43986 
1 1 1    2  -21    1 o  542.726   18.692  3395.93  232.219  3395.93  232.219   0.0000   0.0000  542.726   18.692  ?   ?  0.000000 18.69247 
1 1 1    2  -21    2 o  618.918   14.683  4403.24  208.323  4450.06  295.552  4357.02  293.683  620.971   20.791  614.420   20.881 6.551270 29.46646 
1 1 1    2  -21    3 o  262.011   7.7167  788.180   46.300  763.090   66.260  812.119   64.722  257.560   11.249  265.768   10.645 -8.208618 15.48720 
1 1 1    2  -21    4 o  522.945   12.672  3141.35  151.920  3207.34  215.766  3076.47  213.939  527.551   17.867  516.628   18.092 10.92279 25.42711 
1 1 1    2  -21    5 o  477.711   16.636  2628.85  181.902   0.0000   0.0000  2628.85  181.902  ?   ?   477.711   16.636 0.000000 16.63558 
1 1 1    2  -21    7 o  743.137   17.325  6358.27  295.143  6532.14  418.246  6185.81  416.549  751.230   24.318  730.851   24.898 20.37921 34.80390 
1 1 1    2  -21    8 o  668.207   15.766  5137.95  241.502  5063.85  342.313  5211.38  340.762  661.633   22.602  671.327   22.172 -9.693787 31.66175 
1 1 1    2  -21    9 o  617.554   20.835  4408.45  294.543   0.0000   0.0000  4408.45  294.543  ?   ?   617.554   20.835 0.000000 20.83518 
1 1 1    2  -21   10 f  240.409   7.3872  663.770   40.665  696.323   58.218  632.757   56.824  246.014   10.346  234.473   10.599 11.54112 14.81138 
1 1 1    2  -21   11 o  229.336   7.2156  604.094   37.888  602.734   54.119  605.401   53.061  228.830   10.343  229.358   10.117 -0.5276947 14.46818 
1 1 1    2  -21   12 o  767.557   17.859  6802.04  314.248  7462.35  445.070  6145.60  443.762  801.156   24.261  725.878   26.713 75.27747 36.08615 
1 1 1    2  -21   13 o  580.786   19.898  3909.75  264.536  3909.75  264.536   0.0000   0.0000  580.786   19.898  ?   ?  0.000000 19.89810 
1 1 1    2  -21   14 o  552.150   19.056  3534.72  240.850  3534.72  240.850   0.0000   0.0000  552.150   19.056  ?   ?  0.000000 19.05647 
1 1 1    2  -21   15 o  148.087   8.9873  252.932   30.367  252.932   30.367   0.0000   0.0000  148.087   8.9873  ?   ?  0.000000 8.987329 
1 1 1    2  -21   16 o  191.358   6.7074  420.915   29.378  472.478   42.160  372.244   40.961  202.524   9.1040  179.614   9.9871 22.90996 13.51393 
1 1 1    2  -21   17 f  381.920   9.9390  1679.69   86.945  1780.10  123.358  1580.57  122.563  392.360   13.736  369.502   14.497 22.85803 19.97109 
1 1 1    2  -21   18 o  337.652   12.915  1318.46   99.787   0.0000   0.0000  1318.46   99.787  ?   ?   337.652   12.915 0.000000 12.91534 
1 1 1    2  -21   19 o  436.052   15.674  2209.00  156.425   0.0000   0.0000  2209.00  156.425  ?   ?   436.052   15.674 0.000000 15.67381 
1 1 1    2  -21   20 o   38.432   8.0405   17.625   6.8560   41.569   11.212   3.3259   8.6646   59.516   8.4554   24.867   9.9765 34.64902 13.07764 
1 1 1    2  -21   21 o   63.383   6.4133   46.633   9.1906   47.355   13.772   46.053   12.341   63.362   9.7970   62.629   8.8409 0.7330780 13.19632 
1 1 1    2  -21   22 o  126.837   6.0378  185.269   17.506  213.124   24.950  158.261   24.568  135.827   8.0488  116.808   9.2503 19.01871 12.26179 
1 1 1    2  -21   23 o  127.749   6.1132  188.024   17.851  186.914   25.610  189.072   24.896  127.016   8.8506  127.796   8.5471 -0.7802277 12.30392 
1 1 1    2  -21   24 o  377.681   9.9294  1649.93   85.896  1852.90  121.667  1448.25  121.284  398.823   13.326  351.743   15.076 47.08047 20.12144 
1 1 1    2  -21   25 o  261.404   11.133  793.915   66.560  793.915   66.560   0.0000   0.0000  261.404   11.133  ?   ?  0.000000 11.13261 
1 1 1    2  -21   26 o  102.134   8.8320  121.424   20.476  121.424   20.476   0.0000   0.0000  102.134   8.8320  ?   ?  0.000000 8.832016 
1 1 1    2  -21   27 o  120.645   6.0635  167.958   16.716  169.833   23.727  166.111   23.555  120.910   8.6164  119.565   8.6523 1.345680 12.21087 
1 1 1    2  -21   28 o  244.834   7.5976  692.654   42.592  716.854   60.390  668.704   60.078  248.128   10.641  239.517   10.971 8.610779 15.28392 
1 1 1    2  -21   29 o  201.112   6.9954  467.264   32.203  473.140   45.488  461.360   45.595  201.596   9.8728  199.017   10.026 2.579163 14.07098 
1 1 1    2  -21   30 o  200.803   9.9916  470.397   45.850   0.0000   0.0000  470.397   45.850  ?   ?   200.803   9.9916 0.000000 9.991611 
1 1 1    2  -21   31 o   75.821   9.0357   67.720   15.397   67.720   15.397   0.0000   0.0000   75.821   9.0357  ?   ?  0.000000 9.035686 
1 1 1    2  -21   32 o  106.798   6.4618  132.302   15.746  121.417   21.662  144.498   22.930  101.611   9.4061  111.008   9.0899 -9.396721 13.08057 
1 1 1    2  -21   33 o   97.037   9.6751  111.352   21.236   0.0000   0.0000  111.352   21.236  ?   ?    97.037   9.6751 0.000000 9.675142 
1 1 1    2  -21   34 o  160.723   6.6807  300.452   24.561  321.228   35.107  280.534   34.374  165.082   9.3145  154.016   9.7864 11.06538 13.51047 
1 1 1    2  -21   35 o  105.470   6.7070  130.084   16.133  153.742   22.941  106.941   22.690  113.888   8.8566   94.123   10.706 19.76495 13.89454 
1 1 1    2  -21   36 o   59.858   10.688   44.247   14.128   44.247   14.128   0.0000   0.0000   59.858   10.688  ?   ?  0.000000 10.68782 
1 1 1    2  -21   37 o   35.237   12.345   14.274   12.312   14.274   12.312   0.0000   0.0000   35.237   12.345  ?   ?  0.000000 12.34452 
1 1 1    2  -21   38 o  166.738   6.8942  328.772   26.295  295.965   36.671  363.496   37.726  155.215   10.365  172.930   9.5535 -17.71492 14.09643 
1 1 1    2  -21   39 o   61.532   9.0423   46.805   12.375   47.576   18.484   46.179   16.659   59.378   13.837   59.178   12.662 0.1992111 18.75601 
1 1 1    2  -21   40 o   40.152   13.242   21.419   14.140   0.0000   0.0000   21.419   14.140  ?   ?    40.152   13.242 0.000000 13.24215 
1 1 1    2  -21   41 o   60.779   8.9509   46.538   12.099   39.070   17.961   52.741   16.369   51.973   14.519   62.826   11.799 -10.85238 18.70827 
1 1 1    2  -21   42 o   55.524   8.6388   39.023   10.639   37.182   14.553   41.136   15.591   51.690   12.434   54.197   12.761 -2.507000 17.81706 
1 1 1    2  -21   43 o   98.801   7.1231  119.645   16.025  121.967   22.708  117.341   22.618   96.306   10.453   94.217   10.659 2.089371 14.92915 
1 1 1    2  -21   44 f   37.442   10.844   19.568   9.8411   11.663   14.247   26.782   13.609   31.697   12.766   42.416   12.873 -10.71894 18.12949 
1 1 1    2  -21   45 o   45.535   13.787   32.915   15.624   32.915   15.624   0.0000   0.0000   45.535   13.787  ?   ?  0.000000 13.78675 
1 1 1    2  -21   46 o   32.644   12.839   14.485   14.081   14.485   14.081   0.0000   0.0000   32.644   12.839  ?   ?  0.000000 12.83932 
1 1 1    2  -20    0 o  781.442   18.184  7024.67  325.742  6894.45  461.504  7153.95  459.839  772.263   26.106  786.824   25.527 -14.56097 36.51233 
1 1 1    2  -20    1 o  380.328   14.054  1663.78  122.324  1663.78  122.324   0.0000   0.0000  380.328   14.054  ?   ?  0.000000 14.05410 
1 1 1    2  -20    2 o  1387.14   45.334 22562.00  1439.66 22562.00  1439.66   0.0000   0.0000  1387.14   45.334  ?   ?  0.000000 45.33380 
1 1 1    2  -20    3 o  448.773   11.195  2311.56  115.169  2254.89  163.739  2367.05  162.021  442.623   16.164  453.574   15.605 -10.95102 22.46777 
1 1 1    2  -20    4 o  1199.50   27.404 16626.47  753.566 16461.81  1066.64 16790.55  1064.77  1187.91   39.222  1199.97   38.757 -12.06055 55.14084 
1 1 1    2  -20    5 o  235.504   10.440  637.735   56.221  637.735   56.221   0.0000   0.0000  235.504   10.440  ?   ?  0.000000 10.43951 
1 1 1    2  -20    6 o  368.375   9.6286  1558.13   81.242  1539.03  115.665  1576.74  114.136  365.770   13.819  370.263   13.469 -4.492859 19.29719 
1 1 1    2  -20    7 o  540.877   18.486  3370.77  228.873   0.0000   0.0000  3370.77  228.873  ?   ?   540.877   18.486 0.000000 18.48569 
1 1 1    2  -20    8 o  953.623   31.249 10561.84  682.216   0.0000   0.0000 10561.84  682.216  ?   ?   953.623   31.249 0.000000 31.24877 
1 1 1    2  -20    9 f  122.490   5.8636  172.450   16.417  159.415   23.727  184.423   22.740  117.537   8.8711  126.548   7.8776 -9.011368 11.86399 
1 1 1    2  -20   10 o  250.193   7.5346  718.729   43.166  718.344   61.599  719.102   60.507  249.901   10.778  250.049   10.579 -0.1480713 15.10253 
1 1 1    2  -20   11 o  704.590   16.485  5714.76  266.263  6097.23  377.218  5334.98  375.892  726.056   22.691  678.687   24.199 47.36908 33.17318 
1 1 1    2  -20   12 o  467.883   11.586  2515.17  124.267  2560.43  176.324  2470.51  175.163  471.244   16.346  462.854   16.535 8.389709 23.25087 
1 1 1    2  -20   13 o  459.927   11.443  2430.98  120.653  2404.92  171.155  2456.71  170.108  456.543   16.380  461.489   16.104 -4.946350 22.97038 
1 1 1    2  -20   14 o  178.134   9.4269  365.469   38.359  365.469   38.359   0.0000   0.0000  178.134   9.4269  ?   ?  0.000000 9.426929 
1 1 1    2  -20   15 o  166.197   9.2365  318.280   35.053  318.280   35.053   0.0000   0.0000  166.197   9.2365  ?   ?  0.000000 9.236528 
1 1 1    2  -20   16 o  324.509   8.8553  1210.76   65.815  1199.17   93.381  1222.19   92.775  322.437   12.658  325.554   12.454 -3.117401 17.75730 
1 1 1    2  -20   17 o  242.609   7.4442  676.552   41.353  705.531   58.848  648.284   58.122  247.430   10.398  237.120   10.720 10.30988 14.93453 
1 1 1    2  -20   18 o  335.973   9.0759  1298.87   69.839  1396.38   99.136  1202.80   98.402  347.778   12.455  322.566   13.336 25.21198 18.24734 
1 1 1    2  -20   19 o  282.917   11.517  924.234   74.541   0.0000   0.0000  924.234   74.541  ?   ?   282.917   11.517 0.000000 11.51722 
1 1 1    2  -20   20 o  141.292   8.6700  230.520   27.947   0.0000   0.0000  230.520   27.947  ?   ?   141.292   8.6700 0.000000 8.669977 
1 1 1    2  -20   21 o  196.442   6.7983  443.966   30.569  476.075   43.635  413.019   42.838  203.096   9.3976  189.061   9.9186 14.03539 13.66359 
1 1 1    2  -20   22 o  138.960   6.1718  222.278   19.612  223.807   28.096  220.825   27.387  139.128   8.8552  138.217   8.6875 0.9113007 12.40507 
1 1 1    2  -20   23 o  137.942   6.1295  219.079   19.335  233.903   27.487  204.562   27.202  142.262   8.4666  132.935   8.9787 9.327118 12.34103 
1 1 1    2  -20   24 o  184.314   6.6747  391.228   28.156  474.059   40.228  311.686   39.422  202.601   8.6816  163.873   10.550 38.72713 13.66261 
1 1 1    2  -20   25 o  175.419   6.5394  354.496   26.252  364.560   37.189  344.501   37.062  177.469   9.1722  172.460   9.4099 5.009186 13.14062 
1 1 1    2  -20   26 o  120.978   6.1137  168.786   16.900  209.381   24.326  130.912   23.497  134.521   7.9234  105.945   9.7851 28.57613 12.59080 
1 1 1    2  -20   27 o  330.423   12.912  1275.34   97.621  1275.34   97.621   0.0000   0.0000  330.423   12.912  ?   ?  0.000000 12.91247 
1 1 1    2  -20   28 o  188.865   6.7774  411.547   29.296  421.170   41.616  402.094   41.248  190.452   9.5625  186.042   9.7050 4.409897 13.62452 
1 1 1    2  -20   29 o  223.072   10.322  579.165   52.640   0.0000   0.0000  579.165   52.640  ?   ?   223.072   10.322 0.000000 10.32179 
1 1 1    2  -20   30 o  102.334   8.9387  122.268   20.760  122.268   20.760   0.0000   0.0000  102.334   8.9387  ?   ?  0.000000 8.938707 
1 1 1    2  -20   31 o  233.220   10.751  636.191   57.327   0.0000   0.0000  636.191   57.327  ?   ?   233.220   10.751 0.000000 10.75128 
1 1 1    2  -20   32 o  159.016   9.5434  295.502   34.629   0.0000   0.0000  295.502   34.629  ?   ?   159.016   9.5434 0.000000 9.543374 
1 1 1    2  -20   33 o  174.269   6.6957  351.914   26.700  326.885   37.619  377.318   37.900  166.884   9.8774  179.594   9.2366 -12.70959 13.52324 
1 1 1    2  -20   34 o  165.745   6.7638  319.062   25.646  300.641   36.176  337.673   36.362  159.675   9.9321  169.501   9.3946 -9.826355 13.67134 
1 1 1    2  -20   35 o   85.709   6.7407   85.911   13.138   63.701   17.998  111.247   19.222   72.383   11.208   96.991   8.7389 -24.60886 14.21253 
1 1 1    2  -20   36 o  111.319   6.7493  145.087   17.143  134.638   23.649  156.656   24.885  105.971   9.8476  114.505   9.5676 -8.533241 13.73001 
1 1 1    2  -20   37 o  107.097   9.4988  137.992   23.079  137.992   23.079   0.0000   0.0000  107.097   9.4988  ?   ?  0.000000 9.498795 
1 1 1    2  -20   38 o   71.994   10.570   64.248   16.925   64.248   16.925   0.0000   0.0000   71.994   10.570  ?   ?  0.000000 10.56952 
1 1 1    2  -20   39 o  115.649   6.6696  158.374   17.607  179.991   25.291  138.041   24.528  121.650   9.1355  105.669   10.254 15.98084 13.73335 
1 1 1    2  -20   40 o   65.952   8.3963   53.347   12.407   44.775   18.570   60.259   16.675   57.039   14.245   68.677   10.960 -11.63803 17.97337 
1 1 1    2  -20   41 o   32.619   12.579   11.447   13.306   0.0000   0.0000   11.447   13.306  ?   ?    32.619   12.579 0.000000 12.57909 
1 1 1    2  -20   42 o   29.645   10.724   10.343   9.3626   14.058   13.837   7.2065   12.716   34.192   12.914   29.305   11.966 4.887224 17.60527 
1 1 1    2  -20   43 o   47.107   10.170   29.355   10.661   28.212   15.354   30.418   14.813   44.123   13.725   46.011   13.298 -1.888008 19.11014 
1 1 1    2  -20   44 o   24.987   9.6443   6.3978   7.8265  -2.6545   13.187   11.320   9.7243   24.249   10.991   30.121   10.925 -5.872459 15.49682 
1 1 1    2  -20   45 o   31.152   10.796   13.009   9.4033   25.259   13.495   1.4484   13.110   40.974   12.885   25.607   11.327 15.36689 17.15606 
1 1 1    2  -20   46 o   51.393   13.762   41.515   16.537   41.515   16.537   0.0000   0.0000   51.393   13.762  ?   ?  0.000000 13.76239 
1 1 1    2  -19    0 o  670.397   15.697  5162.98  241.243  5533.72  341.988  4795.77  340.357  693.037   21.552  644.881   23.060 48.15601 31.56314 
1 1 1    2  -19    1 o  554.462   13.307  3529.39  169.143  3611.41  240.034  3448.49  238.384  560.125   18.720  547.292   19.029 12.83289 26.69339 
1 1 1    2  -19    2 o  357.562   13.427  1469.86  109.861  1469.86  109.861   0.0000   0.0000  357.562   13.427  ?   ?  0.000000 13.42654 
1 1 1    2  -19    3 o   98.075   8.2008  111.089   18.269  111.089   18.269   0.0000   0.0000   98.075   8.2008  ?   ?  0.000000 8.200767 
1 1 1    2  -19    4 o  338.942   9.0591  1318.72   70.327  1312.44  100.208  1324.82   98.723  337.875   12.961  339.488   12.708 -1.612488 18.15154 
1 1 1    2  -19    5 o  532.783   12.863  3258.62  157.111  3319.40  223.018  3198.73  221.369  537.021   18.142  527.133   18.347 9.888184 25.80156 
1 1 1    2  -19    6 o  484.834   11.960  2698.03  132.932  2465.26  188.760  2927.06  187.238  462.724   17.828  504.449   16.212 -41.72430 24.09712 
1 1 1    2  -19    7 o  122.580   8.1436  173.102   22.755   0.0000   0.0000  173.102   22.755  ?   ?   122.580   8.1436 0.000000 8.143635 
1 1 1    2  -19    8 o  455.816   16.007  2390.72  167.006   0.0000   0.0000  2390.72  167.006  ?   ?   455.816   16.007 0.000000 16.00732 
1 1 1    2  -19    9 f  529.336   18.153  3227.02  219.958   0.0000   0.0000  3227.02  219.958  ?   ?   529.336   18.153 0.000000 18.15321 
1 1 1    2  -19   10 o  769.351   17.913  6810.06  315.934  6770.27  447.431  6849.62  446.166  765.203   25.542  769.737   25.319 -4.534058 35.96469 
1 1 1    2  -19   11 o  567.065   13.651  3694.54  177.457  3443.18  251.483  3943.82  250.444  546.318   20.114  584.986   18.699 -38.66760 27.46359 
1 1 1    2  -19   12 o  227.912   7.1851  596.414   37.494  568.109   53.465  623.804   52.593  222.209   10.526  232.920   9.8721 -10.71072 14.43075 
1 1 1    2  -19   13 o  142.639   6.1602  233.783   20.096  229.550   29.025  237.680   27.851  141.139   9.0180  143.669   8.4942 -2.529480 12.38849 
1 1 1    2  -19   14 o  350.764   9.3224  1413.44   74.896  1468.40  106.399  1359.46  105.445  357.146   13.017  343.578   13.413 13.56790 18.69127 
1 1 1    2  -19   15 o   68.680   6.2559   54.559   9.7416   38.099   14.652   67.600   13.042   56.537   11.691   76.380   7.5468 -19.84335 13.91526 
1 1 1    2  -19   16 o  261.991   11.057  790.480   66.258  790.480   66.258   0.0000   0.0000  261.991   11.057  ?   ?  0.000000 11.05677 
1 1 1    2  -19   17 o  365.648   13.701  1542.68  114.641  1542.68  114.641   0.0000   0.0000  365.648   13.701  ?   ?  0.000000 13.70085 
1 1 1    2  -19   18 o  256.862   7.6966  758.383   45.270  753.564   64.355  763.103   63.692  255.669   11.006  257.309   10.822 -1.640335 15.43504 
1 1 1    2  -19   19 o  274.795   7.9975  868.335   50.327  885.921   71.463  851.031   70.887  277.130   11.272  271.587   11.411 5.542542 16.03977 
1 1 1    2  -19   20 o  236.594   7.3835  643.723   39.998  647.314   56.835  640.200   56.299  236.860   10.493  235.558   10.452 1.301712 14.81023 
1 1 1    2  -19   21 o  240.463   10.531  667.574   57.911   0.0000   0.0000  667.574   57.911  ?   ?   240.463   10.531 0.000000 10.53088 
1 1 1    2  -19   22 o  163.116   6.3783  306.112   23.805  311.732   34.052  300.740   33.291  164.299   9.0761  161.373   9.0351 2.925964 12.80662 
1 1 1    2  -19   23 o  210.166   6.9869  508.328   33.616  488.823   47.605  527.728   47.475  205.630   10.130  213.747   9.7141 -8.116516 14.03493 
1 1 1    2  -19   24 o  135.846   6.1413  212.493   19.076  239.492   27.469  187.344   26.511  143.970   8.3588  127.163   9.1555 16.80676 12.39729 
1 1 1    2  -19   25 o   82.605   6.1181   78.867   11.503   92.378   16.869   67.122   15.728   89.149   8.3513   75.723   9.2522 13.42666 12.46386 
1 1 1    2  -19   26 o  165.518   9.1317  317.239   34.515  317.239   34.515   0.0000   0.0000  165.518   9.1317  ?   ?  0.000000 9.131704 
1 1 1    2  -19   27 o  207.536   7.0100  496.612   33.303  546.721   47.314  447.410   46.884  217.237   9.5239  196.257   10.459 20.98059 14.14524 
1 1 1    2  -19   28 o  297.874   12.056  1034.49   82.154  1034.49   82.154   0.0000   0.0000  297.874   12.056  ?   ?  0.000000 12.05579 
1 1 1    2  -19   29 o  381.669   14.387  1712.32  125.655  1712.32  125.655   0.0000   0.0000  381.669   14.387  ?   ?  0.000000 14.38700 
1 1 1    2  -19   30 o  228.076   7.3401  600.994   38.328  634.244   54.323  568.036   54.085  233.466   10.174  220.738   10.720 12.72827 14.77966 
1 1 1    2  -19   31 o  192.851   6.9102  429.776   30.501  388.108   42.558  473.780   43.735  182.366   10.221  201.788   9.4808 -19.42188 13.94089 
1 1 1    2  -19   32 o  212.997   10.245  530.059   49.879   0.0000   0.0000  530.059   49.879  ?   ?   212.997   10.245 0.000000 10.24518 
1 1 1    2  -19   33 o   93.335   9.6644  102.619   20.380   0.0000   0.0000  102.619   20.380  ?   ?    93.335   9.6644 0.000000 9.664428 
1 1 1    2  -19   34 o  120.800   6.4126  169.267   17.695  158.540   24.411  181.143   25.686  116.155   9.2437  124.256   9.0800 -8.101425 12.95729 
1 1 1    2  -19   35 o  191.704   7.0279  427.535   30.833  394.789   42.902  462.518   44.344  182.673   10.286  198.046   9.7975 -15.37247 14.20565 
1 1 1    2  -19   36 o  117.299   6.6945  160.646   17.927  168.234   24.859  152.426   25.876  119.107   9.1751  112.940   10.101 6.166420 13.64577 
1 1 1    2  -19   37 o  187.839   7.0541  413.535   30.322  389.236   42.436  438.884   43.342  179.979   10.328  191.493   9.9068 -11.51370 14.31160 
1 1 1    2  -19   38 o   77.395   12.214   75.260   20.952   75.260   20.952   0.0000   0.0000   77.395   12.214  ?   ?  0.000000 12.21385 
1 1 1    2  -19   39 o   91.935   11.012  105.202   22.747  105.202   22.747   0.0000   0.0000   91.935   11.012  ?   ?  0.000000 11.01186 
1 1 1    2  -19   40 o   57.528   8.7353   40.759   11.158   46.491   15.596   34.748   15.971   59.969   11.765   50.883   13.479 9.086010 17.89157 
1 1 1    2  -19   41 o   27.159   10.533   6.8826   9.3681   10.707   14.156   3.9027   12.496   32.785   12.880   27.679   11.629 5.106211 17.35326 
1 1 1    2  -19   42 o   46.942   13.058   30.623   14.562   0.0000   0.0000   30.623   14.562  ?   ?    46.942   13.058 0.000000 13.05756 
1 1 1    2  -19   43 o   79.152   7.2581   76.547   13.024   83.416   19.363   70.873   17.599   79.768   10.871   73.554   10.755 6.214188 15.29250 
1 1 1    2  -19   44 o   40.824   10.676   22.608   10.103   18.758   14.707   26.049   13.903   37.026   13.434   42.547   13.030 -5.521130 18.71527 
1 1 1    2  -19   45 o   0.0000   0.0000   18.689 47220.82   18.689 47220.82   0.0000   0.0000   0.0000   0.0000  ?   ?  0.000000 0.000000 
1 1 1    2  -19   46 o   51.511   9.6623   35.752   10.991   14.570   15.896   55.153   15.213   33.436   13.478   63.018   10.927 -29.58204 17.35102 
1 1 1    2  -18    0 o  818.045   18.936  7692.22  355.108  7636.59  502.938  7747.52  501.461  813.456   27.007  819.406   26.731 -5.949341 37.99957 
1 1 1    2  -18    1 o  701.123   16.412  5646.43  263.783  5636.65  373.829  5656.13  372.266  699.377   23.349  700.608   23.210 -1.230957 32.92260 
1 1 1    2  -18    2 o  684.543   16.047  5382.04  251.821  5421.94  356.946  5342.50  355.318  686.010   22.729  680.950   22.794 5.059753 32.18920 
1 1 1    2  -18    3 o  166.569   9.0017  319.151   34.245  319.151   34.245   0.0000   0.0000  166.569   9.0017  ?   ?  0.000000 9.001729 
1 1 1    2  -18    4 o  1036.85   33.801 12447.71  802.357 12447.71  802.357   0.0000   0.0000  1036.85   33.801  ?   ?  0.000000 33.80121 
1 1 1    2  -18    5 o  764.008   17.751  6707.71  310.898  6764.22  440.483  6651.60  438.874  765.837   25.124  759.405   25.245 6.431458 35.61589 
1 1 1    2  -18    6 o  384.521   13.979  1699.74  123.020   0.0000   0.0000  1699.74  123.020  ?   ?   384.521   13.979 0.000000 13.97917 
1 1 1    2  -18    7 o  880.944   20.312  8926.84  410.212  8852.98  580.872  9000.33  579.386  875.226   28.991  882.565   28.675 -7.339600 40.77633 
1 1 1    2  -18    8 o  817.644   18.927  7687.36  354.762  7715.03  502.428  7659.86  500.992  817.372   26.850  814.436   26.870 2.935669 37.98592 
1 1 1    2  -18    9 o  268.579   10.995  829.136   67.552   0.0000   0.0000  829.136   67.552  ?   ?   268.579   10.995 0.000000 10.99472 
1 1 1    2  -18   10 o  559.718   19.053  3607.91  244.115   0.0000   0.0000  3607.91  244.115  ?   ?   559.718   19.053 0.000000 19.05283 
1 1 1    2  -18   11 o  854.803   19.732  8409.87  386.668  8640.69  547.417  8180.04  546.248  864.311   27.664  840.731   28.383 23.57935 39.63414 
1 1 1    2  -18   12 o  726.472   17.001  6069.55  283.142  5928.08  400.919  6210.33  399.931  716.273   24.452  733.294   23.822 -17.02075 34.13808 
1 1 1    2  -18   13 o  158.060   6.2311  286.948   22.534  279.368   32.239  294.189   31.509  155.774   9.0670  159.898   8.6279 -4.124283 12.51604 
1 1 1    2  -18   14 o  597.099   14.230  4098.45  194.780  4309.44  275.933  3888.91  274.990  611.151   19.721  580.337   20.703 30.81390 28.59238 
1 1 1    2  -18   15 o  407.803   10.425  1910.86   97.384  1831.29  138.036  1989.71  137.409  398.675   15.131  415.678   14.442 -17.00348 20.91663 
1 1 1    2  -18   16 o  319.261   8.7654  1170.94   64.092  1107.11   90.988  1233.80   90.296  310.029   12.830  327.405   12.051 -17.37592 17.60204 
1 1 1    2  -18   17 o  230.013   10.380  609.154   54.591  609.154   54.591   0.0000   0.0000  230.013   10.380  ?   ?  0.000000 10.37979 
1 1 1    2  -18   18 o  289.448   11.736  965.451   77.710  965.451   77.710   0.0000   0.0000  289.448   11.736  ?   ?  0.000000 11.73573 
1 1 1    2  -18   19 o  456.223   11.389  2395.54  119.115  2369.73  168.654  2421.23  168.255  452.508   16.285  457.462   16.069 -4.954346 22.87803 
1 1 1    2  -18   20 f  192.287   6.7436  425.035   29.680  432.533   42.300  417.764   41.655  193.698   9.5557  190.352   9.5766 3.346176 13.52860 
1 1 1    2  -18   21 o  217.587   7.0804  544.388   35.270  515.771   49.960  572.820   49.800  211.400   10.340  222.890   9.7700 -11.48959 14.22598 
1 1 1    2  -18   22 o  244.230   10.609  688.689   59.254   0.0000   0.0000  688.689   59.254  ?   ?   244.230   10.609 0.000000 10.60851 
1 1 1    2  -18   23 o   83.595   8.3697   81.201   15.824   0.0000   0.0000   81.201   15.824  ?   ?    83.595   8.3697 0.000000 8.369736 
1 1 1    2  -18   24 o  135.058   6.0671  209.966   18.736  216.349   26.717  203.789   26.283  136.817   8.5612  132.754   8.6839 4.062729 12.19445 
1 1 1    2  -18   25 o   72.089   6.1842   60.159   10.121   60.655   14.898   59.734   13.793   71.953   9.2456   71.504   8.5860 0.4494019 12.61744 
1 1 1    2  -18   26 o  239.828   7.4730  662.824   41.036  743.712   58.198  582.845   57.870  253.522   10.033  224.093   11.301 29.42929 15.11264 
1 1 1    2  -18   27 o   96.358   5.9175  107.158   13.008  103.141   18.456  111.123   18.338   94.157   8.6467   97.823   8.2544 -3.665672 11.95413 
1 1 1    2  -18   28 o  233.421   10.529  632.647   56.195  632.647   56.195   0.0000   0.0000  233.421   10.529  ?   ?  0.000000 10.52871 
1 1 1    2  -18   29 o  194.466   9.7612  439.057   43.376  439.057   43.376   0.0000   0.0000  194.466   9.7612  ?   ?  0.000000 9.761161 
1 1 1    2  -18   30 o  207.008   7.0255  494.620   33.291  519.589   47.218  469.938   46.945  211.498   9.7651  200.988   10.222 10.50960 14.13698 
1 1 1    2  -18   31 o   97.219   8.3682  110.123   18.469   0.0000   0.0000  110.123   18.469  ?   ?    97.219   8.3682 0.000000 8.368167 
1 1 1    2  -18   32 o   56.475   7.9061   37.597   9.9556   24.511   13.281   54.379   15.041   45.027   12.450   67.678   9.9949 -22.65115 15.96548 
1 1 1    2  -18   33 o  168.861   9.6231  332.945   37.097   0.0000   0.0000  332.945   37.097  ?   ?   168.861   9.6231 0.000000 9.623101 
1 1 1    2  -18   34 o  129.907   9.3401  197.798   27.630   0.0000   0.0000  197.798   27.630  ?   ?   129.907   9.3401 0.000000 9.340078 
1 1 1    2  -18   35 o   89.403   6.7726   93.153   13.777   83.424   18.193  106.235   21.097   83.855   9.6389   94.681   9.8642 -10.82558 13.79172 
1 1 1    2  -18   36 o  107.224   6.5770  133.997   16.089  125.471   21.858  144.078   23.768  102.868   9.3717  110.237   9.4977 -7.369324 13.34296 
1 1 1    2  -18   37 o   25.718   10.252   4.4167   9.0908   2.2584   15.994   5.4467   11.049   30.771   13.054   28.284   11.293 2.487101 17.26117 
1 1 1    2  -18   38 f   46.211   10.920   26.771   11.384   41.779   17.395   15.529   15.056   56.990   13.520   37.548   13.597 19.44193 19.17462 
1 1 1    2  -18   39 o  112.875   10.337  155.771   26.451  155.771   26.451   0.0000   0.0000  112.875   10.337  ?   ?  0.000000 10.33687 
1 1 1    2  -18   40 o   59.146   13.747   46.538   18.284   46.538   18.284   0.0000   0.0000   59.146   13.747  ?   ?  0.000000 13.74723 
1 1 1    2  -18   41 o   28.506   10.700   8.3546   9.4676   8.1076   14.437   8.5410   12.541   31.595   12.806   30.648   12.098 0.9473114 17.61646 
1 1 1    2  -18   42 o   51.027   9.0746   32.864   10.226   50.010   15.818   20.552   13.404   61.605   11.626   39.294   12.889 22.31148 17.35833 
1 1 1    2  -18   43 o   59.812   12.420   48.811   16.472   0.0000   0.0000   48.811   16.472  ?   ?    59.812   12.420 0.000000 12.42003 
1 1 1    2  -18   44 o   52.904   8.7670   35.619   10.260   38.706   14.067   32.109   14.998   53.151   11.848   47.337   13.283 5.814163 17.79914 
1 1 1    2  -18   45 o   30.479   10.675   11.912   9.2061   4.3891   13.569   18.328   12.532   27.706   11.896   36.230   12.468 -8.524031 17.23208 
1 1 1    2  -18   46 o   32.007   10.846   13.913   9.4766   22.471   13.794   6.2630   13.042   38.754   13.085   27.970   11.823 10.78357 17.63548 
1 1 1    2  -18   47 o   50.238   9.9878   34.375   11.098   39.947   15.960   29.159   15.441   50.942   13.465   43.006   13.814 7.936001 19.29079 
1 1 1    2  -17    0 o  320.806   8.7003  1181.15   63.925  1209.31   91.011  1153.73   89.809  324.409   12.260  316.848   12.388 7.560883 17.42901 
1 1 1    2  -17    1 o  300.067   8.3006  1033.35   57.044  1126.16   81.334  943.505   80.027  313.100   11.350  286.493   12.213 26.60645 16.67291 
1 1 1    2  -17    2 o  215.163   6.9130  531.371   34.054  529.808   48.714  532.865   47.625  214.689   9.9247  215.324   9.6727 -0.6349182 13.85865 
1 1 1    2  -17    3 o  592.541   20.080  4040.67  272.369  4040.67  272.369   0.0000   0.0000  592.541   20.080  ?   ?  0.000000 20.08018 
1 1 1    2  -17    4 o  407.932   10.333  1910.11   96.552  2014.05  137.279  1808.35  135.823  418.625   14.326  396.595   14.966 22.02994 20.71740 
1 1 1    2  -17    6 o  707.596   23.549  5769.13  381.457  5769.13  381.457   0.0000   0.0000  707.596   23.549  ?   ?  0.000000 23.54866 
1 1 1    2  -17    7 o  629.931   14.863  4556.08  214.639  4769.11  304.254  4345.02  302.840  643.656   20.646  614.223   21.541 29.43341 29.83756 
1 1 1    2  -17    8 o  438.184   10.918  2202.89  109.676  2390.53  155.771  2018.42  154.449  456.036   14.920  418.897   16.114 37.13928 21.96034 
1 1 1    2  -17    9 o  685.282   16.093  5394.27  252.809  5322.73  358.131  5465.33  356.924  679.581   23.021  688.696   22.638 -9.114868 32.28713 
1 1 1    2  -17   10 o  1310.40   42.586 20011.09  1277.58   0.0000   0.0000 20011.09  1277.58  ?   ?   1310.40   42.586 0.000000 42.58572 
1 1 1    2  -17   11 o  1179.14   38.363 16167.68  1035.61   0.0000   0.0000 16167.68  1035.61  ?   ?   1179.14   38.363 0.000000 38.36292 
1 1 1    2  -17   12 o  782.677   18.173  7044.37  326.072  7179.02  461.635  6910.29  460.638  788.467   25.574  773.453   26.016 15.01367 36.48088 
1 1 1    2  -17   13 o  799.572   18.584  7355.19  340.635  7068.61  482.138  7640.80  481.325  781.797   26.942  813.141   25.854 -31.34454 37.34017 
1 1 1    2  -17   14 o  308.094   8.5349  1089.80   60.223  1121.17   85.573  1059.02   84.769  312.257   11.977  303.445   12.211 8.811249 17.10393 
1 1 1    2  -17   15 o  198.538   6.7657  452.613   30.748  467.039   43.878  438.693   43.101  201.509   9.5254  195.274   9.6581 6.234695 13.56516 
1 1 1    2  -17   16 o  589.100   14.085  3990.14  190.210  4068.59  269.324  3912.06  268.672  593.643   19.818  582.024   20.167 11.61877 28.27464 
1 1 1    2  -17   17 o  185.772   6.6330  396.402   28.203  409.270   40.387  384.154   39.401  188.575   9.3718  182.677   9.4405 5.898132 13.30240 
1 1 1    2  -17   18 o  360.757   13.535  1499.94  111.734  1499.94  111.734   0.0000   0.0000  360.757   13.535  ?   ?  0.000000 13.53455 
1 1 1    2  -17   19 o  526.963   18.280  3215.08  220.498  3215.08  220.498   0.0000   0.0000  526.963   18.280  ?   ?  0.000000 18.28029 
1 1 1    2  -17   20 o  395.138   10.194  1796.69   92.262  1920.51  130.727  1673.81  130.232  407.835   14.003  380.509   14.959 27.32581 20.49046 
1 1 1    2  -17   21 o  537.784   13.075  3335.95  161.194  3280.75  228.030  3391.08  227.895  531.239   18.754  540.239   18.428 -8.999573 26.29261 
1 1 1    2  -17   22 o  355.479   9.4529  1454.96   76.965  1535.34  109.040  1375.15  108.651  364.434   13.073  344.710   13.777 19.72412 18.99235 
1 1 1    2  -17   23 o  217.483   10.050  545.974   49.972   0.0000   0.0000  545.974   49.972  ?   ?   217.483   10.050 0.000000 10.05020 
1 1 1    2  -17   24 o  515.338   18.083  3102.68  213.300   0.0000   0.0000  3102.68  213.300  ?   ?   515.338   18.083 0.000000 18.08310 
1 1 1    2  -17   25 o  383.095   10.002  1693.79   87.765  1798.82  124.152  1588.88  124.085  393.604   13.781  369.574   14.675 24.02957 20.13118 
1 1 1    2  -17   26 o  222.129   7.1944  568.234   36.587  627.805   51.912  509.440   51.572  233.049   9.7383  209.688   10.765 23.36124 14.51589 
1 1 1    2  -17   27 o   99.047   5.9982  113.185   13.556  120.364   19.564  106.557   18.799  101.834   8.4568   95.743   8.6587 6.091400 12.10335 
1 1 1    2  -17   28 o   95.995   6.0248  106.390   13.191  112.272   19.009  100.925   18.321   98.281   8.5213   93.118   8.6826 5.162880 12.16553 
1 1 1    2  -17   29 o  282.339   8.1946  920.725   52.983  1006.21   75.057  835.821   74.803  294.224   11.148  267.741   12.219 26.48315 16.54064 
1 1 1    2  -17   31 o  189.968   9.6845  419.457   42.036  419.457   42.036   0.0000   0.0000  189.968   9.6845  ?   ?  0.000000 9.684493 
1 1 1    2  -17   32 o   52.297   7.1663   32.146   8.3658   38.018   12.593   27.507   11.193   56.373   10.116   47.719   10.516 8.654377 14.59156 
1 1 1    2  -17   33 o  146.802   6.4658  249.115   21.707  256.400   30.258  241.391   31.157  148.377   8.9372  143.803   9.5045 4.573914 13.04636 
1 1 1    2  -17   34 o  204.577   10.332  490.129   48.299   0.0000   0.0000  490.129   48.299  ?   ?   204.577   10.332 0.000000 10.33216 
1 1 1    2  -17   35 o   33.214   12.884   8.7537   14.018   0.0000   0.0000   8.7537   14.018  ?   ?    33.214   12.884 0.000000 12.88354 
1 1 1    2  -17   36 o  110.786   6.5964  142.822   16.677  147.370   23.967  138.552   23.221  111.679   9.4500  108.263   9.4507 3.415413 13.36487 
1 1 1    2  -17   37 o   68.923   7.9519   56.305   12.334   38.444   17.439   74.181   17.447   55.113   13.828   78.590   9.9032 -23.47729 17.00812 
1 1 1    2  -17   38 o  136.348   6.7231  217.627   20.949  198.481   29.443  237.259   29.815  128.538   10.072  141.079   9.2700 -12.54036 13.68890 
1 1 1    2  -17   39 o  122.974   6.8433  177.982   19.216  157.746   27.667  196.842   26.709  113.594   10.752  128.050   9.1592 -14.45551 14.12458 
1 1 1    2  -17   40 o   81.710   11.384   83.726   20.745   83.726   20.745   0.0000   0.0000   81.710   11.384  ?   ?  0.000000 11.38355 
1 1 1    2  -17   41 o   32.923   12.880   10.373   14.107   10.373   14.107   0.0000   0.0000   32.923   12.880  ?   ?  0.000000 12.88031 
1 1 1    2  -17   42 o   49.702   9.3070   31.189   10.215   54.941   15.822   14.215   13.376   65.336   10.951   34.753   12.780 30.58357 16.82989 
1 1 1    2  -17   43 o   22.184   9.2800   2.2102   7.9042   11.628   12.844  -3.5308   10.028   32.385   12.392   21.269   9.6179 11.11659 15.68650 
1 1 1    2  -17   44 f   34.461   11.874   15.378   11.367   0.0000   0.0000   15.378   11.367  ?   ?    34.461   11.874 0.000000 11.87367 
1 1 1    2  -17   45 o   50.717   9.5951   33.642   10.747   40.794   15.423   26.890   14.985   53.586   12.742   42.906   13.589 10.68060 18.62870 
1 1 1    2  -17   46 o   13.643   6.7028 -13.3821   7.2619 -17.2980   11.110 -10.4613   9.5953   17.317   8.4626   17.593   8.4139 -0.2754650 11.93352 
1 1 1    2  -17   47 o   48.016   13.748   35.818   15.903   35.818   15.903   0.0000   0.0000   48.016   13.748  ?   ?  0.000000 13.74765 
1 1 1    2  -16    0 o  161.393   6.1569  299.076   22.738  280.190   32.511  317.159   31.813  156.037   9.1287  166.092   8.3822 -10.05489 12.39327 
1 1 1    2  -16    1 o  501.546   12.221  2886.25  140.511  2862.28  199.352  2909.92  198.079  498.891   17.458  503.054   17.201 -4.163361 24.50832 
1 1 1    2  -16    2 o  1017.87   33.148 11977.69  772.441 11977.69  772.441   0.0000   0.0000  1017.87   33.148  ?   ?  0.000000 33.14775 
1 1 1    2  -16    3 o  461.358   11.424  2441.96  120.824  2341.97  171.549  2540.37  170.201  451.284   16.610  470.104   15.816 -18.82019 22.93566 
1 1 1    2  -16    4 o  467.357   16.291  2511.28  174.271   0.0000   0.0000  2511.28  174.271  ?   ?   467.357   16.291 0.000000 16.29075 
1 1 1    2  -16    5 o  229.823   7.1349  606.217   37.545  616.397   53.646  596.443   52.564  231.593   10.129  227.809   10.090 3.784348 14.29720 
1 1 1    2  -16    6 o  209.423   9.7920  504.152   46.880  504.152   46.880   0.0000   0.0000  209.423   9.7920  ?   ?  0.000000 9.791973 
1 1 1    2  -16    7 o  1458.45   47.317 24795.82  1579.92 24795.82  1579.92   0.0000   0.0000  1458.45   47.317  ?   ?  0.000000 47.31739 
1 1 1    2  -16    8 o  207.916   6.8231  496.203   32.477  509.649   46.396  483.284   45.477  210.572   9.6369  205.037   9.7027 5.534576 13.67525 
1 1 1    2  -16    9 o  729.649   17.046  6115.65  285.123  5940.57  403.776  6289.79  402.675  717.873   24.572  738.822   23.806 -20.94946 34.21233 
1 1 1    2  -16   10 o  606.465   14.392  4222.62  200.097  4383.35  283.537  4063.15  282.425  617.107   20.069  594.025   20.772 23.08197 28.88297 
1 1 1    2  -16   11 o  550.298   18.770  3485.11  236.443   0.0000   0.0000  3485.11  236.443  ?   ?   550.298   18.770 0.000000 18.77006 
1 1 1    2  -16   12 o  450.502   15.886  2334.27  163.805   0.0000   0.0000  2334.27  163.805  ?   ?   450.502   15.886 0.000000 15.88591 
1 1 1    2  -16   13 o  615.488   14.653  4350.88  206.746  4002.00  292.732  4698.10  292.036  589.198   21.710  638.721   19.969 -49.52313 29.49706 
1 1 1    2  -16   14 o  650.368   15.366  4859.99  229.091  4780.13  324.337  4939.50  323.632  643.817   22.008  654.546   21.598 -10.72937 30.83498 
1 1 1    2  -16   15 o  409.973   10.448  1930.20   98.117  1970.70  139.120  1890.12  138.401  413.874   14.686  405.289   14.922 8.585297 20.93659 
1 1 1    2  -16   16 o  748.167   17.486  6441.49  299.907  6071.07  424.373  6811.07  423.892  724.262   25.600  767.593   24.119 -43.33112 35.17229 
1 1 1    2  -16   17 o  175.881   6.4744  355.279   26.060  324.479   37.142  385.142   36.573  167.854   9.6937  182.992   8.7436 -15.13811 13.05446 
1 1 1    2  -16   18 o  127.433   6.0805  186.686   17.712  193.572   25.508  180.275   24.613  129.579   8.6365  125.028   8.6403 4.550201 12.21652 
1 1 1    2  -16   19 o  256.238   10.933  755.954   64.072  755.954   64.072   0.0000   0.0000  256.238   10.933  ?   ?  0.000000 10.93260 
1 1 1    2  -16   20 o  646.293   21.893  4854.71  323.894  4854.71  323.894   0.0000   0.0000  646.293   21.893  ?   ?  0.000000 21.89283 
1 1 1    2  -16   21 o  165.378   6.3805  314.365   24.144  300.560   34.229  328.035   34.062  161.444   9.2878  168.730   8.8368 -7.286591 12.82003 
1 1 1    2  -16   22 o  340.470   9.1598  1333.86   71.428  1269.40  101.072  1398.18  100.957  331.414   13.330  347.979   12.677 -16.56558 18.39580 
1 1 1    2  -16   23 o  603.358   14.481  4210.95  200.300  4413.85  283.314  4008.18  283.220  614.817   20.128  585.295   21.143 29.52209 29.19200 
1 1 1    2  -16   24 o  187.907   9.4688  407.565   40.657   0.0000   0.0000  407.565   40.657  ?   ?   187.907   9.4688 0.000000 9.468777 
1 1 1    2  -16   25 o  127.198   8.4646  187.018   24.542   0.0000   0.0000  187.018   24.542  ?   ?   127.198   8.4646 0.000000 8.464595 
1 1 1    2  -16   26 o  238.113   7.4326  652.806   40.522  752.714   57.514  554.330   57.101  255.284   9.8462  218.710   11.428 36.57332 15.08495 
1 1 1    2  -16   27 o  149.792   8.9763  259.638   30.683  259.638   30.683   0.0000   0.0000  149.792   8.9763  ?   ?  0.000000 8.976321 
1 1 1    2  -16   28 o  189.689   6.7188  414.519   29.171  427.252   41.218  401.741   41.289  192.129   9.3866  186.228   9.7049 5.900986 13.50163 
1 1 1    2  -16   29 o  316.708   12.536  1168.62   90.834   0.0000   0.0000  1168.62   90.834  ?   ?   316.708   12.536 0.000000 12.53568 
1 1 1    2  -16   30 o   36.951   7.7551   16.335   6.3595   13.741   9.1830   18.726   8.8157   34.428   10.598   39.451   9.7933 -5.022732 14.43030 
1 1 1    2  -16   31 o  114.827   8.7836  153.335   22.946  153.335   22.946   0.0000   0.0000  114.827   8.7836  ?   ?  0.000000 8.783600 
1 1 1    2  -16   32 o  271.752   11.454  862.129   71.196  862.129   71.196   0.0000   0.0000  271.752   11.454  ?   ?  0.000000 11.45403 
1 1 1    2  -16   33 o  184.294   6.7403  392.410   28.429  396.674   40.217  388.151   40.192  184.568   9.5374  182.539   9.6389 2.029388 13.55985 
1 1 1    2  -16   34 o  168.804   6.7432  329.565   26.042  291.905   35.952  371.138   37.774  157.998   9.9769  178.459   9.2650 -20.46106 13.61538 
1 1 1    2  -16   35 o  111.291   9.7954  145.718   24.736   0.0000   0.0000  145.718   24.736  ?   ?   111.291   9.7954 0.000000 9.795359 
1 1 1    2  -16   36 o  105.221   9.8575  130.937   23.501   0.0000   0.0000  130.937   23.501  ?   ?   105.221   9.8575 0.000000 9.857503 
1 1 1    2  -16   37 o   55.661   9.0397   37.250   11.139   56.250   15.491   16.907   16.029   68.304   10.206   39.472   14.062 28.83216 17.37497 
1 1 1    2  -16   38 o   72.525   8.2226   62.573   13.430   82.497   19.865   45.801   18.226   82.423   10.771   60.076   13.557 22.34695 17.31485 
1 1 1    2  -16   39 o   29.930   12.617   3.0175   14.785   3.0175   14.785   0.0000   0.0000   29.930   12.617  ?   ?  0.000000 12.61665 
1 1 1    2  -16   40 o   95.335   7.0983  107.651   15.402   95.798   22.351  118.369   21.254   87.729   11.381   98.769   9.5041 -11.04046 14.82786 
1 1 1    2  -16   41 o   22.992   10.503  -6.2806   12.341  -6.2806   12.341   0.0000   0.0000   22.992   10.503  ?   ?  0.000000 10.50293 
1 1 1    2  -16   42 o   57.523   12.736   44.071   16.351   44.071   16.351   0.0000   0.0000   57.523   12.736  ?   ?  0.000000 12.73609 
1 1 1    2  -16   43 o   17.814   8.2185  -5.1154   7.8166 -17.5910   11.752   4.7842   10.468   18.343   8.9052   26.428   10.832 -8.084967 14.02241 
1 1 1    2  -16   44 o   26.390   11.216   3.1216   11.846   0.0000   0.0000   3.1216   11.846  ?   ?    26.390   11.216 0.000000 11.21635 
1 1 1    2  -16   45 o   56.623   12.668   44.818   16.031   0.0000   0.0000   44.818   16.031  ?   ?    56.623   12.668 0.000000 12.66756 
1 1 1    2  -16   46 o   26.905   10.343   7.8644   8.9759   11.380   13.034   4.6931   12.379   31.348   12.346   27.041   11.478 4.306541 16.85732 
1 1 1    2  -16   47 o   23.399   9.7384   3.7466   8.6391   6.2675   12.507   1.4460   11.948   27.712   11.638   24.802   10.898 2.909782 15.94417 
1 1 1    2  -15    0 o  770.395   25.378  6841.96  447.594   0.0000   0.0000  6841.96  447.594  ?   ?   770.395   25.378 0.000000 25.37843 
1 1 1    2  -15    1 o  580.430   19.694  3877.20  261.667  3877.20  261.667   0.0000   0.0000  580.430   19.694  ?   ?  0.000000 19.69379 
1 1 1    2  -15    2 o  441.485   11.011  2236.15  111.441  2169.67  158.207  2301.62  157.003  434.365   15.915  447.447   15.329 -13.08167 22.09656 
1 1 1    2  -15    3 o  908.814   29.677  9540.87  617.459   0.0000   0.0000  9540.87  617.459  ?   ?   908.814   29.677 0.000000 29.67679 
1 1 1    2  -15    4 o  688.870   16.153  5450.12  255.083  5345.63  361.397  5553.86  360.090  681.130   23.179  694.365   22.652 -13.23425 32.40929 
1 1 1    2  -15    5 o  708.284   16.528  5762.01  268.362  5929.83  380.176  5595.34  378.869  717.451   23.145  696.807   23.753 20.64441 33.16462 
1 1 1    2  -15    6 o  1231.17   27.981 17474.69  789.727 17825.15  1117.49 17125.04  1116.19  1239.36   39.382  1214.46   40.147 24.89990 56.23817 
1 1 1    2  -15    7 o  771.763   25.495  6866.72  450.453  6866.72  450.453   0.0000   0.0000  771.763   25.495  ?   ?  0.000000 25.49549 
1 1 1    2  -15    8 o  348.583   13.142  1396.46  104.829  1396.46  104.829   0.0000   0.0000  348.583   13.142  ?   ?  0.000000 13.14179 
1 1 1    2  -15    9 o  216.020   6.9478  535.619   34.362  531.286   49.024  539.803   48.178  214.985   9.9743  216.721   9.7220 -1.735458 13.92850 
1 1 1    2  -15   10 o  535.990   12.952  3296.94  159.144  3239.91  225.529  3353.51  224.602  530.672   18.567  539.948   18.171 -9.275635 25.97942 
1 1 1    2  -15   11 o   76.477   5.5497   67.409   9.6635   74.111   13.844   61.041   13.495   80.028   7.6388   72.487   8.2686 7.541039 11.25702 
1 1 1    2  -15   12 o  687.932   16.182  5435.71  255.192  5024.24  361.279  5845.45  360.516  660.151   23.912  712.415   22.101 -52.26477 32.56157 
1 1 1    2  -15   13 o  427.119   15.232  2097.78  148.906   0.0000   0.0000  2097.78  148.906  ?   ?   427.119   15.232 0.000000 15.23210 
1 1 1    2  -15   14 o  423.029   10.703  2054.64  103.708  1997.76  146.965  2111.06  146.367  416.751   15.409  428.467   14.924 -11.71603 21.45183 
1 1 1    2  -15   15 o  515.573   12.552  3051.61  148.352  3000.35  210.090  3102.59  209.512  510.492   17.980  519.171   17.629 -8.679199 25.18086 
1 1 1    2  -15   16 o  415.801   10.567  1985.46  100.641  2001.33  142.625  1969.73  142.033  417.067   14.941  413.751   14.999 3.316162 21.17135 
1 1 1    2  -15   17 o   94.719   5.9685  103.290   12.894  126.932   19.079   83.416   17.493  104.886   7.9952   84.773   9.1461 20.11353 12.14805 
1 1 1    2  -15   18 o   94.518   6.0414  102.875   13.022  112.323   19.031   94.557   17.856   98.573   8.5050   90.355   8.7292 8.217690 12.18745 
1 1 1    2  -15   19 o  222.655   7.1423  569.360   36.409  553.617   51.794  584.739   51.191  219.313   10.331  225.441   9.9295 -6.128006 14.32909 
1 1 1    2  -15   20 o  148.539   8.9623  254.282   30.376  254.282   30.376   0.0000   0.0000  148.539   8.9623  ?   ?  0.000000 8.962309 
1 1 1    2  -15   21 o  514.117   17.895  3060.08  210.592  3060.08  210.592   0.0000   0.0000  514.117   17.895  ?   ?  0.000000 17.89547 
1 1 1    2  -15   22 o  229.260   7.2584  604.108   38.100  669.518   54.130  539.886   53.636  241.102   9.8140  216.339   10.849 24.76292 14.62963 
1 1 1    2  -15   23 o  181.681   6.6036  379.489   27.458  398.934   39.048  360.470   38.618  186.028   9.1846  176.766   9.5658 9.262451 13.26127 
1 1 1    2  -15   24 o   31.289   7.9646   11.687   5.7266   10.526   8.3604   12.713   7.8601   30.942   10.181   32.988   9.7298 -2.045874 14.08277 
1 1 1    2  -15   25 o  238.497   10.524  657.000   57.397   0.0000   0.0000  657.000   57.397  ?   ?   238.497   10.524 0.000000 10.52386 
1 1 1    2  -15   27 o  135.346   6.0881  210.919   18.841  216.954   26.650  204.888   26.642  136.981   8.5289  133.067   8.7828 3.914322 12.24255 
1 1 1    2  -15   28 o  388.198   14.449  1757.72  128.356   0.0000   0.0000  1757.72  128.356  ?   ?   388.198   14.449 0.000000 14.44853 
1 1 1    2  -15   29 o  118.689   8.5331  163.334   23.062  163.334   23.062   0.0000   0.0000  118.689   8.5331  ?   ?  0.000000 8.533056 
1 1 1    2  -15   30 o  373.586   9.8648  1616.21   84.411  1648.20  119.249  1584.08  119.501  375.406   13.880  367.852   14.198 7.554230 19.85546 
1 1 1    2  -15   31 o  309.354   8.6706  1106.74   61.429  1148.70   86.768  1064.58   86.980  313.868   12.082  301.917   12.595 11.95074 17.45257 
1 1 1    2  -15   32 o  303.888   12.221  1079.12   84.966  1079.12   84.966   0.0000   0.0000  303.888   12.221  ?   ?  0.000000 12.22130 
1 1 1    2  -15   33 o   43.806   10.393   23.198   10.278   23.198   10.278   0.0000   0.0000   43.806   10.393  ?   ?  0.000000 10.39273 
1 1 1    2  -15   34 o  160.111   6.4658  296.203   23.684  290.709   33.110  301.958   33.891  157.977   9.1822  161.003   9.2208 -3.026169 13.01289 
1 1 1    2  -15   35 o  312.805   8.8369  1138.25   63.305  1074.30   89.031  1203.64   90.031  301.382   12.916  319.481   12.316 -18.09918 17.84671 
1 1 1    2  -15   36 o   92.890   10.187  102.266   21.337   0.0000   0.0000  102.266   21.337  ?   ?    92.890   10.187 0.000000 10.18662 
1 1 1    2  -15   37 o   64.923   12.071   51.669   17.305   0.0000   0.0000   51.669   17.305  ?   ?    64.923   12.071 0.000000 12.07113 
1 1 1    2  -15   38 o   75.049   7.5232   66.449   12.769   87.906   17.762   43.500   18.370   85.883   9.1632   58.586   13.890 27.29649 16.64017 
1 1 1    2  -15   39 o   79.283   7.6441   74.462   13.721   82.274   20.267   67.850   18.644   82.002   11.063   74.247   11.311 7.755219 15.82158 
1 1 1    2  -15   40 o  101.705   6.9866  122.089   16.191  139.563   23.280  105.721   22.532  107.470   9.5487   92.768   10.797 14.70236 14.41333 
1 1 1    2  -15   41 o   37.811   10.549   18.062   9.4887  -3.8614   13.844   37.489   13.031   25.581   11.456   54.460   10.819 -28.87937 15.75769 
1 1 1    2  -15   42 o  100.883   6.8621  121.217   15.776  109.233   22.465  132.875   22.158   93.296   10.697  103.981   9.3968 -10.68554 14.23829 
1 1 1    2  -15   43 o   39.174   13.078   20.144   13.780   20.144   13.780   0.0000   0.0000   39.174   13.078  ?   ?  0.000000 13.07763 
1 1 1    2  -15   44 o   41.647   10.387   22.791   9.8834   35.409   14.217   10.991   13.749   50.997   12.304   32.393   12.703 18.60441 17.68480 
1 1 1    2  -15   45 o   34.541   10.761   15.698   9.4345   20.262   13.832   11.728   12.901   38.536   13.103   32.207   12.395 6.328449 18.03679 
1 1 1    2  -15   47 o   62.944   8.3806   50.710   11.793   69.830   16.743   31.890   16.612   72.065   10.438   45.186   14.308 26.87983 17.71059 
1 1 1    2  -15   48 o   52.150   9.8130   36.507   11.301   37.542   17.109   35.707   15.052   48.764   14.347   48.681   13.171 0.8208084E-01 19.47624 
1 1 1    2  -14    1 o  460.818   16.109  2442.77  169.916   0.0000   0.0000  2442.77  169.916  ?   ?   460.818   16.109 0.000000 16.10922 
1 1 1    2  -14    2 o  694.973   23.080  5569.71  367.203   0.0000   0.0000  5569.71  367.203  ?   ?   694.973   23.080 0.000000 23.08036 
1 1 1    2  -14    3 o  817.385   18.964  7684.02  355.348  7201.07  503.103  8164.80  501.974  789.266   27.849  840.913   26.071 -51.64771 38.14814 
1 1 1    2  -14    4 o  610.845   14.514  4285.29  203.243  4098.55  288.017  4470.52  286.845  596.371   21.100  623.027   20.110 -26.65594 29.14842 
1 1 1    2  -14    5 o  532.010   12.817  3249.02  156.320  3384.95  221.662  3114.54  220.483  542.355   17.853  520.137   18.520 22.21796 25.72395 
1 1 1    2  -14    6 o  394.637   10.083  1787.84   91.140  1846.55  129.426  1730.10  128.364  400.778   14.109  387.889   14.461 12.88913 20.20355 
1 1 1    2  -14    7 o  430.258   10.802  2125.29  106.464  2110.85  151.064  2139.53  150.065  428.441   15.406  431.363   15.199 -2.922241 21.64127 
1 1 1    2  -14    8 o  778.841   25.718  6996.39  458.560  6996.39  458.560   0.0000   0.0000  778.841   25.718  ?   ?  0.000000 25.71842 
1 1 1    2  -14    9 o  576.281   19.589  3821.85  258.417  3821.85  258.417   0.0000   0.0000  576.281   19.589  ?   ?  0.000000 19.58930 
1 1 1    2  -14   10 f  657.336   15.483  4961.29  233.316  4940.18  330.396  4982.29  329.524  654.990   22.035  657.800   21.883 -2.809570 31.05486 
1 1 1    2  -14   11 f  748.140   17.399  6429.53  298.400  6684.29  422.437  6175.83  421.566  761.661   24.224  731.937   25.162 29.72406 34.92751 
1 1 1    2  -14   12 o  125.107   5.8700  179.844   16.788  157.752   23.924  201.276   23.565  116.935   8.9936  132.255   7.8071 -15.31914 11.90947 
1 1 1    2  -14   13 o  1377.85   31.334 21925.29  989.722 21463.38  1400.04 22386.73  1399.32  1357.13   45.063  1386.53   44.080 -29.40344 63.03763 
1 1 1    2  -14   14 o  597.205   20.184  4106.36  275.927   0.0000   0.0000  4106.36  275.927  ?   ?   597.205   20.184 0.000000 20.18350 
1 1 1    2  -14   15 o   49.026   9.1468   28.464   9.9021   0.0000   0.0000   28.464   9.9021  ?   ?    49.026   9.1468 0.000000 9.146838 
1 1 1    2  -14   16 o  749.027   17.477  6450.09  300.091  6218.13  424.613  6681.57  424.172  733.811   25.279  760.897   24.349 -27.08527 35.09823 
1 1 1    2  -14   17 o  471.620   11.658  2553.37  126.044  2593.56  178.514  2513.42  177.994  474.680   16.430  467.254   16.644 7.425903 23.38673 
1 1 1    2  -14   18 o  119.769   5.9958  164.908   16.410  170.821   23.868  159.609   22.598  121.716   8.6097  117.648   8.4347 4.068291 12.05285 
1 1 1    2  -14   19 o  313.010   8.6388  1125.17   61.929  1134.51   87.818  1115.94   87.346  314.008   12.223  311.420   12.259 2.587830 17.31114 
1 1 1    2  -14   20 o   64.192   6.4134   47.739   9.3114   43.151   13.914   51.459   12.531   60.440   10.418   66.430   8.4171 -5.989967 13.39363 
1 1 1    2  -14   21 o  319.902   12.469  1179.13   91.269  1179.13   91.269   0.0000   0.0000  319.902   12.469  ?   ?  0.000000 12.46924 
1 1 1    2  -14   22 o  419.377   15.159  2032.00  145.502  2032.00  145.502   0.0000   0.0000  419.377   15.159  ?   ?  0.000000 15.15936 
1 1 1    2  -14   23 o  200.081   6.8438  460.142   31.345  486.179   44.506  434.518   44.152  205.413   9.4768  194.114   9.9552 11.29887 13.74469 
1 1 1    2  -14   24 o  148.910   6.2167  255.007   21.175  270.510   30.276  240.162   29.627  153.146   8.6590  144.232   9.0052 8.913696 12.49283 
1 1 1    2  -14   25 o  285.720   11.639  943.307   76.075  943.307   76.075   0.0000   0.0000  285.720   11.639  ?   ?  0.000000 11.63884 
1 1 1    2  -14   26 o  135.480   8.5684  212.058   26.476   0.0000   0.0000  212.058   26.476  ?   ?   135.480   8.5684 0.000000 8.568448 
1 1 1    2  -14   27 o   62.473   8.3851   45.724   11.706   0.0000   0.0000   45.724   11.706  ?   ?    62.473   8.3851 0.000000 8.385141 
1 1 1    2  -14   28 o  197.509   6.8133  449.165   30.803  462.538   43.516  435.734   43.609  200.007   9.5180  194.055   9.8349 5.952560 13.68641 
1 1 1    2  -14   29 o  200.058   6.8802  461.077   31.507  494.166   44.640  428.229   44.476  206.668   9.4472  192.219   10.129 14.44914 13.85084 
1 1 1    2  -14   30 o  120.932   6.0350  168.611   16.678  190.910   23.958  147.646   23.231  128.402   8.1818  112.709   9.0676 15.69273 12.21318 
1 1 1    2  -14   31 o   64.463   6.3953   48.296   9.3263   58.358   13.695   39.593   12.736   70.568   8.6459   57.674   9.9949 12.89364 13.21548 
1 1 1    2  -14   32 o  110.630   6.0983  141.294   15.406  143.544   21.985  139.124   21.596  111.104   8.7011  109.373   8.6845 1.730988 12.29343 
1 1 1    2  -14   33 o  213.228   10.119  529.037   49.320  529.037   49.320   0.0000   0.0000  213.228   10.119  ?   ?  0.000000 10.11862 
1 1 1    2  -14   34 o  226.751   10.585  600.197   54.870  600.197   54.870   0.0000   0.0000  226.751   10.585  ?   ?  0.000000 10.58497 
1 1 1    2  -14   35 o   82.440   6.7957   79.012   12.729   79.131   19.067   78.917   17.098   81.742   10.411   81.900   9.2692 -0.1582108 13.93929 
1 1 1    2  -14   36 o   38.630   10.790   18.014   9.9209   26.019   13.835   9.5418   14.234   46.166   12.684   33.922   13.029 12.24343 18.18341 
1 1 1    2  -14   37 o   85.202   10.426   86.616   19.941   0.0000   0.0000   86.616   19.941  ?   ?    85.202   10.426 0.000000 10.42619 
1 1 1    2  -14   38 o   46.399   13.287   26.759   14.854   0.0000   0.0000   26.759   14.854  ?   ?    46.399   13.287 0.000000 13.28717 
1 1 1    2  -14   39 o  178.374   6.8681  371.990   28.032  335.236   38.915  411.633   40.415  167.356   10.191  186.004   9.5096 -18.64749 13.93911 
1 1 1    2  -14   40 o   82.494   7.3167   80.584   13.693   74.342   19.722   86.394   19.028   77.460   11.451   84.292   10.044 -6.832123 15.23206 
1 1 1    2  -14   41 o   32.057   10.783   12.077   9.3662   20.885   13.730   4.4111   12.809   40.704   13.021   28.782   11.908 11.92163 17.64513 
1 1 1    2  -14   42 o  129.279   6.7402  198.034   19.907  206.835   28.173  189.258   28.132  130.061   9.5148  124.002   9.9804 6.059647 13.78917 
1 1 1    2  -14   43 o   62.607   8.1343   48.001   11.399   45.623   16.365   50.242   15.887   58.577   12.563   62.174   11.572 -3.596195 17.08065 
1 1 1    2  -14   44 o   32.988   12.527   12.201   13.063   12.201   13.063   0.0000   0.0000   32.988   12.527  ?   ?  0.000000 12.52723 
1 1 1    2  -14   45 o   82.514   10.707   88.250   19.775   88.250   19.775   0.0000   0.0000   82.514   10.707  ?   ?  0.000000 10.70654 
1 1 1    2  -14   46 o   65.378   8.4008   53.848   12.300   51.563   18.171   55.782   16.711   59.868   13.556   63.901   11.844 -4.032845 18.00080 
1 1 1    2  -14   47 o   26.475   11.171   4.7004   11.608   0.0000   0.0000   4.7004   11.608  ?   ?    26.475   11.171 0.000000 11.17064 
1 1 1    2  -14   48 o   27.258   10.458   8.3628   9.1651   8.4879   12.488   8.2167   13.492   29.078   11.864   29.431   12.203 -0.3535824 17.01937 
1 1 1    2  -13    0 o  249.354   7.4293  713.765   42.421  677.610   60.261  749.281   59.726  242.737   10.857  255.320   10.225 -12.58386 14.91372 
1 1 1    2  -13    1 o  119.262   7.9285  163.871   21.553   0.0000   0.0000  163.871   21.553  ?   ?   119.262   7.9285 0.000000 7.928465 
1 1 1    2  -13    2 o  484.848   16.808  2706.88  186.535   0.0000   0.0000  2706.88  186.535  ?   ?   484.848   16.808 0.000000 16.80784 
1 1 1    2  -13    3 o  745.891   17.374  6400.26  297.086  6366.80  420.671  6433.55  419.618  742.149   24.761  746.082   24.568 -3.933105 34.88052 
1 1 1    2  -13    4 o  722.131   16.822  5997.29  278.482  6304.64  394.371  5691.62  393.297  738.907   23.311  701.759   24.485 37.14850 33.80699 
1 1 1    2  -13    5 f  598.395   14.230  4113.86  195.209  4078.88  276.564  4148.59  275.574  594.791   20.313  599.901   20.066 -5.109253 28.55301 
1 1 1    2  -13    6 o  614.374   14.570  4336.45  205.211  4303.47  290.721  4369.21  289.705  610.958   20.787  615.651   20.556 -4.693481 29.23437 
1 1 1    2  -13    7 o  1000.92   22.943 11544.73  526.431 11536.75  744.992 11552.69  743.980  997.346   32.628  998.060   32.560 -0.7137451 46.09510 
1 1 1    2  -13    8 o  673.433   15.854  5210.48  244.756  4903.56  346.572  5515.87  345.703  652.016   23.224  691.823   21.825 -39.80658 31.86950 
1 1 1    2  -13    9 o  829.060   27.280  7936.92  517.777  7936.92  517.777   0.0000   0.0000  829.060   27.280  ?   ?  0.000000 27.28030 
1 1 1    2  -13   10 o  118.617   8.2561  162.139   22.310  162.139   22.310   0.0000   0.0000  118.617   8.2561  ?   ?  0.000000 8.256064 
1 1 1    2  -13   11 o  290.720   8.1785  970.014   54.452  1014.05   77.357  926.762   76.661  297.078   11.380  283.957   11.802 13.12146 16.39505 
1 1 1    2  -13   12 o  724.231   16.919  6024.40  280.900  5904.25  397.593  6144.13  396.913  715.794   24.265  730.289   23.740 -14.49481 33.94660 
1 1 1    2  -13   13 o  333.052   8.9822  1273.10   68.517  1135.57   97.128  1409.32   96.669  314.258   13.514  350.256   12.057 -35.99826 18.11076 
1 1 1    2  -13   14 o  558.145   13.426  3575.67  171.783  3419.04  243.209  3731.60  242.667  545.025   19.497  569.525   18.612 -24.49982 26.95398 
1 1 1    2  -13   15 o  468.238   16.412  2521.64  175.892   0.0000   0.0000  2521.64  175.892  ?   ?   468.238   16.412 0.000000 16.41166 
1 1 1    2  -13   16 o  204.688   9.6628  481.700   45.213   0.0000   0.0000  481.700   45.213  ?   ?   204.688   9.6628 0.000000 9.662807 
1 1 1    2  -13   17 o  422.967   10.709  2054.24  103.757  1924.67  146.888  2183.27  146.581  408.976   15.696  435.723   14.696 -26.74741 21.50198 
1 1 1    2  -13   18 o  427.065   10.787  2094.63  105.518  2186.04  149.416  2003.69  149.036  435.900   14.975  417.233   15.609 18.66705 21.63064 
1 1 1    2  -13   19 o  170.154   6.4441  332.519   25.091  353.603   35.781  312.120   35.195  175.320   8.9321  164.655   9.3626 10.66536 12.93986 
1 1 1    2  -13   20 o  779.480   18.162  7001.69  324.547  7115.87  459.071  6887.61  458.888  783.347   25.598  770.521   26.016 12.82629 36.49822 
1 1 1    2  -13   21 o  331.062   8.9689  1259.27   68.006  1280.56   96.220  1238.03   96.130  333.467   12.610  327.849   12.815 5.617828 17.97857 
1 1 1    2  -13   22 o   74.303   9.1866   64.379   15.315   64.379   15.315   0.0000   0.0000   74.303   9.1866  ?   ?  0.000000 9.186563 
1 1 1    2  -13   23 o  293.580   11.806  993.776   79.298  993.776   79.298   0.0000   0.0000  293.580   11.806  ?   ?  0.000000 11.80649 
1 1 1    2  -13   24 o  189.232   9.5195  412.862   41.164  412.862   41.164   0.0000   0.0000  189.232   9.5195  ?   ?  0.000000 9.519545 
1 1 1    2  -13   25 o  385.445   10.031  1711.53   88.559  1821.79  125.233  1601.23  125.249  396.797   13.788  371.725   14.727 25.07233 20.17430 
1 1 1    2  -13   26 o  218.514   7.0927  549.268   35.483  538.326   50.100  560.280   50.260  215.918   10.150  220.314   9.9773 -4.395096 14.23270 
1 1 1    2  -13   27 o  130.098   8.5681  195.654   25.412   0.0000   0.0000  195.654   25.412  ?   ?   130.098   8.5681 0.000000 8.568132 
1 1 1    2  -13   28 o  114.775   8.3436  152.480   21.803   0.0000   0.0000  152.480   21.803  ?   ?   114.775   8.3436 0.000000 8.343606 
1 1 1    2  -13   29 o  203.721   6.9229  478.001   32.284  511.249   45.716  444.924   45.598  210.257   9.5092  195.984   10.184 14.27260 13.93332 
1 1 1    2  -13   30 o  114.311   6.0122  150.661   15.700  153.240   22.439  148.188   21.974  114.942   8.5777  113.026   8.5438 1.916122 12.10676 
1 1 1    2  -13   31 o  180.791   6.6623  376.774   27.565  356.835   38.829  397.034   39.139  175.378   9.6955  185.118   9.2521 -9.739517 13.40168 
1 1 1    2  -13   32 o  212.292   7.0785  519.919   34.401  519.586   48.587  520.254   48.713  211.536   10.048  211.667   10.068 -0.1307526 14.22406 
1 1 1    2  -13   33 o  399.056   10.406  1850.13   95.115  1886.85  134.366  1813.24  134.660  400.369   14.664  392.230   15.004 8.138733 20.97998 
1 1 1    2  -13   34 o  282.100   11.793  930.965   76.097  930.965   76.097   0.0000   0.0000  282.100   11.793  ?   ?  0.000000 11.79306 
1 1 1    2  -13   35 o   33.888   12.631   10.465   13.145   10.465   13.145   0.0000   0.0000   33.888   12.631  ?   ?  0.000000 12.63095 
1 1 1    2  -13   36 o   63.304   7.3699   47.004   10.496   67.766   16.639   33.285   13.526   75.614   9.8317   52.258   11.594 23.35668 15.20126 
1 1 1    2  -13   37 o   74.047   7.5357   64.291   12.614   56.520   17.561   72.574   18.130   68.310   11.630   77.980   10.401 -9.669838 15.60282 
1 1 1    2  -13   38 o  159.944   9.7281  302.245   35.501   0.0000   0.0000  302.245   35.501  ?   ?   159.944   9.7281 0.000000 9.728140 
1 1 1    2  -13   39 o  136.385   9.6088  221.372   29.850   0.0000   0.0000  221.372   29.850  ?   ?   136.385   9.6088 0.000000 9.608793 
1 1 1    2  -13   40 o   33.791   11.007   13.513   9.7827   13.513   9.7827   0.0000   0.0000   33.791   11.007  ?   ?  0.000000 11.00704 
1 1 1    2  -13   41 o   34.422   10.992   14.383   9.7875   25.388   13.547   2.3673   14.156   44.488   12.673   28.898   12.271 15.58995 17.64010 
1 1 1    2  -13   42 o   63.938   8.0442   49.459   11.530   46.962   16.494   51.845   16.125   60.260   12.355   63.888   11.430 -3.627342 16.83100 
1 1 1    2  -13   43 o   35.956   10.627   16.492   9.3690   23.044   13.749   10.813   12.801   41.797   12.986   32.359   12.374 9.438591 17.93719 
1 1 1    2  -13   44 o  130.449   6.7799  203.588   20.205  223.229   28.470  183.656   28.681  134.167   9.3142  120.434   10.493 13.73315 14.03049 
1 1 1    2  -13   45 f   37.192   12.967   18.059   13.575   18.059   13.575   0.0000   0.0000   37.192   12.967  ?   ?  0.000000 12.96679 
1 1 1    2  -13   46 o   61.877   8.5468   48.198   11.800   69.790   16.292   24.369   17.115   73.569   9.9118   41.323   14.548 32.24680 17.60390 
1 1 1    2  -13   47 o   33.717   12.437   14.854   12.684   0.0000   0.0000   14.854   12.684  ?   ?    33.717   12.437 0.000000 12.43727 
1 1 1    2  -13   48 o   49.868   13.051   36.772   15.090   0.0000   0.0000   36.772   15.090  ?   ?    49.868   13.051 0.000000 13.05070 
1 1 1    2  -12    0 o  507.432   12.317  2957.55  143.276  3125.66  202.888  2790.32  202.359  520.886   17.014  491.974   17.973 28.91199 24.74833 
1 1 1    2  -12    1 o  348.098   12.974  1394.15  103.351   0.0000   0.0000  1394.15  103.351  ?   ?   348.098   12.974 0.000000 12.97406 
1 1 1    2  -12    2 o  222.054   9.8098  567.062   49.814   0.0000   0.0000  567.062   49.814  ?   ?   222.054   9.8098 0.000000 9.809843 
1 1 1    2  -12    3 o  641.513   21.498  4753.79  315.710   0.0000   0.0000  4753.79  315.710  ?   ?   641.513   21.498 0.000000 21.49796 
1 1 1    2  -12    4 o  468.255   11.521  2518.01  123.669  2583.78  175.353  2452.92  174.439  473.623   16.174  461.410   16.518 12.21231 23.11809 
1 1 1    2  -12    5 o  296.778   8.2266  1011.29   55.915  1085.09   79.482  938.976   78.676  307.199   11.306  285.675   12.041 21.52371 16.51636 
1 1 1    2  -12    6 o  710.245   16.590  5803.36  270.120  6029.06  382.456  5578.71  381.561  722.318   23.127  694.571   23.999 27.74670 33.32892 
1 1 1    2  -12    7 o  319.589   8.6497  1172.69   63.313  1293.01   89.955  1054.57   89.127  335.370   11.718  302.732   12.872 32.63889 17.40717 
1 1 1    2  -12    8 o  705.720   16.527  5726.70  267.382  5620.56  378.539  5832.38  377.733  697.595   23.705  710.743   23.214 -13.14807 33.17874 
1 1 1    2  -12    9 o  677.911   15.948  5281.56  247.850  4987.81  350.876  5574.09  350.152  657.397   23.319  695.263   21.997 -37.86523 32.05681 
1 1 1    2  -12   10 o  367.351   13.622  1551.56  114.518  1551.56  114.518   0.0000   0.0000  367.351   13.622  ?   ?  0.000000 13.62210 
1 1 1    2  -12   11 o  470.186   16.494  2542.79  177.510  2542.79  177.510   0.0000   0.0000  470.186   16.494  ?   ?  0.000000 16.49408 
1 1 1    2  -12   12 o  411.792   10.448  1946.52   98.554  2019.92  139.686  1873.77  139.069  419.205   14.558  403.696   15.054 15.50946 20.94113 
1 1 1    2  -12   13 o  289.849   8.1823  964.194   54.314  951.823   77.037  976.421   76.587  287.789   11.701  291.504   11.483 -3.714905 16.39466 
1 1 1    2  -12   14 o  851.091   27.945  8358.29  544.495  8358.29  544.495   0.0000   0.0000  851.091   27.945  ?   ?  0.000000 27.94525 
1 1 1    2  -12   15 o  890.562   20.513  9119.69  418.791  9090.92  592.501  9148.43  592.019  887.246   29.170  890.078   29.053 -2.831543 41.16995 
1 1 1    2  -12   16 o  421.547   15.097  2043.25  145.659   0.0000   0.0000  2043.25  145.659  ?   ?   421.547   15.097 0.000000 15.09710 
1 1 1    2  -12   17 o  340.482   12.905  1332.68  100.549   0.0000   0.0000  1332.68  100.549  ?   ?   340.482   12.905 0.000000 12.90537 
1 1 1    2  -12   18 o  484.251   11.910  2691.75  132.210  2806.08  187.141  2577.83  186.805  493.823   16.554  473.208   17.249 20.61438 23.90766 
1 1 1    2  -12   19 o  741.669   17.317  6327.42  294.437  6456.12  416.495  6198.85  416.299  747.500   24.338  732.319   24.833 15.18140 34.77087 
1 1 1    2  -12   20 o  561.483   13.510  3622.93  173.892  3581.23  245.972  3664.60  245.868  557.171   19.286  563.670   19.055 -6.498779 27.11183 
1 1 1    2  -12   21 f  354.344   9.4028  1442.44   76.313  1538.89  108.039  1346.40  107.807  365.650   12.909  341.884   13.783 23.76617 18.88465 
1 1 1    2  -12   22 o  503.621   12.335  2917.10  142.413  2854.29  201.402  2979.92  201.404  496.969   17.706  507.890   17.324 -10.92062 24.77135 
1 1 1    2  -12   23 o  339.959   12.978  1332.80  100.955  1332.80  100.955   0.0000   0.0000  339.959   12.978  ?   ?  0.000000 12.97783 
1 1 1    2  -12   24 o   95.116   8.6785  104.820   18.715  104.820   18.715   0.0000   0.0000   95.116   8.6785  ?   ?  0.000000 8.678534 
1 1 1    2  -12   25 o  460.710   11.499  2445.74  121.450  2545.18  171.697  2346.15  171.814  468.567   16.008  449.628   16.698 18.93900 23.13150 
1 1 1    2  -12   26 f  293.638   11.833  996.370   79.494   0.0000   0.0000  996.370   79.494  ?   ?   293.638   11.833 0.000000 11.83348 
1 1 1    2  -12   27 o  150.594   6.2592  260.937   21.561  295.913   30.665  226.735   30.323  160.157   8.3812  139.989   9.5053 20.16779 12.67263 
1 1 1    2  -12   28 o  370.294   13.893  1592.33  117.726   0.0000   0.0000  1592.33  117.726  ?   ?   370.294   13.893 0.000000 13.89305 
1 1 1    2  -12   29 o   93.026   8.3386  100.473   17.594   0.0000   0.0000  100.473   17.594  ?   ?    93.026   8.3386 0.000000 8.338598 
1 1 1    2  -12   30 o  329.339   9.0140  1252.49   67.991  1241.06   95.984  1264.01   96.324  326.592   12.845  329.631   12.771 -3.038940 18.11359 
1 1 1    2  -12   31 o  142.432   6.2590  233.820   20.387  225.760   28.677  242.056   28.987  139.534   9.0134  144.542   8.7897 -5.007706 12.58970 
1 1 1    2  -12   32 o  371.813   9.8623  1601.50   83.988  1664.60  118.757  1538.36  118.797  377.201   13.757  362.283   14.332 14.91766 19.86616 
1 1 1    2  -12   33 o  186.083   6.8359  399.525   29.111  434.604   41.495  365.525   40.852  193.540   9.3804  177.281   10.094 16.25902 13.77949 
1 1 1    2  -12   34 o  295.560   8.4805  1011.34   57.401  1034.90   81.215  987.815   81.139  297.548   11.931  290.556   12.209 6.991577 17.07017 
1 1 1    2  -12   35 o  130.564   9.2822  198.816   27.601  198.816   27.601   0.0000   0.0000  130.564   9.2822  ?   ?  0.000000 9.282172 
1 1 1    2  -12   36 o  179.927   9.7379  378.200   40.017  378.200   40.017   0.0000   0.0000  179.927   9.7379  ?   ?  0.000000 9.737904 
1 1 1    2  -12   37 o   72.371   7.0235   61.208   11.506   67.147   17.357   56.553   15.368   75.036   10.367   68.843   10.033 6.193100 14.42689 
1 1 1    2  -12   38 o  178.849   6.8958  371.819   28.220  367.835   39.509  375.969   40.321  176.644   9.7949  178.544   9.8899 -1.899918 13.91944 
1 1 1    2  -12   39 o  113.008   9.6402  151.985   24.736   0.0000   0.0000  151.985   24.736  ?   ?   113.008   9.6402 0.000000 9.640212 
1 1 1    2  -12   40 o   69.018   11.073   58.573   16.927   0.0000   0.0000   58.573   16.927  ?   ?    69.018   11.073 0.000000 11.07263 
1 1 1    2  -12   41 o   62.671   7.1295   46.716   10.061   56.516   13.172   32.989   15.588   68.488   8.5770   50.520   13.285 17.96764 15.81354 
1 1 1    2  -12   42 o   61.272   8.1661   45.442   11.185   42.441   16.103   48.238   15.547   57.233   12.614   61.715   11.409 -4.481869 17.00829 
1 1 1    2  -12   43 o   36.678   10.522   17.138   9.3068   18.454   13.587   15.974   12.774   38.308   12.987   36.201   12.581 2.107441 18.08154 
1 1 1    2  -12   44 o  133.405   9.7672  221.529   29.663  221.529   29.663   0.0000   0.0000  133.405   9.7672  ?   ?  0.000000 9.767195 
1 1 1    2  -12   45 o   40.693   10.135   21.589   9.4192   21.043   13.739   22.074   12.938   39.594   13.053   40.437   12.602 -0.8434639 18.14368 
1 1 1    2  -12   47 o   58.617   8.5650   43.720   11.170   42.934   16.022   44.463   15.580   54.735   12.969   56.213   12.422 -1.477531 17.95770 
1 1 1    2  -12   48 o   18.839   8.5707  -3.1551   8.1111   21.350   11.747 -25.4818   11.213   38.740   11.998   15.650   7.8000 23.08980 14.31032 
1 1 1    2  -11    0 o  249.318   10.489  714.913   59.819   0.0000   0.0000  714.913   59.819  ?   ?   249.318   10.489 0.000000 10.48949 
1 1 1    2  -11    1 o  494.065   12.070  2804.02  136.707  2597.36  193.584  3009.60  193.083  474.573   17.825  511.112   16.501 -36.53891 24.29021 
1 1 1    2  -11    2 o  247.661   7.3793  704.241   41.849  683.487   59.487  724.577   58.886  243.752   10.672  251.019   10.255 -7.267136 14.79993 
1 1 1    2  -11    3 o  521.165   17.884  3131.89  213.346   0.0000   0.0000  3131.89  213.346  ?   ?   521.165   17.884 0.000000 17.88359 
1 1 1    2  -11    4 f  748.008   24.794  6480.34  424.574   0.0000   0.0000  6480.34  424.574  ?   ?   748.008   24.794 0.000000 24.79412 
1 1 1    2  -11    5 o  253.654   7.4720  738.745   43.401  809.405   61.729  669.668   61.034  265.333   10.167  241.235   11.066 24.09875 15.02763 
1 1 1    2  -11    6 o  196.046   6.5888  441.323   29.570  432.667   42.093  449.756   41.547  193.924   9.4974  197.749   9.1901 -3.824478 13.21586 
1 1 1    2  -11    7 o  215.350   6.8894  532.479   33.968  508.203   48.283  556.269   47.796  210.169   10.050  219.947   9.5017 -9.777451 13.83085 
1 1 1    2  -11    8 o  864.893   19.967  8621.35  395.888  8829.89  560.246  8413.37  559.495  872.539   28.045  851.452   28.705 21.08734 40.13122 
1 1 1    2  -11    9 o  719.878   16.817  5961.36  277.530  6100.07  392.838  5823.14  392.137  726.566   23.617  709.737   24.136 16.82892 33.76849 
1 1 1    2  -11   10 o  388.915   9.9941  1736.79   89.031  1776.17  126.207  1697.78  125.611  392.968   14.032  384.163   14.288 8.805328 20.02623 
1 1 1    2  -11   11 o  458.173   11.364  2409.19  119.358  2333.05  169.074  2484.83  168.523  450.275   16.407  464.770   15.840 -14.49484 22.80562 
1 1 1    2  -11   12 o  120.606   8.2569  167.602   22.691  167.602   22.691   0.0000   0.0000  120.606   8.2569  ?   ?  0.000000 8.256867 
1 1 1    2  -11   13 o  708.680   23.566  5786.95  382.322  5786.95  382.322   0.0000   0.0000  708.680   23.566  ?   ?  0.000000 23.56590 
1 1 1    2  -11   14 o  207.661   6.8370  494.989   32.504  496.351   46.158  493.649   45.778  207.798   9.7166  207.234   9.6627 0.5643311 13.70324 
1 1 1    2  -11   15 o  586.204   13.997  3944.39  188.101  3903.68  266.231  3984.97  265.799  582.407   19.970  588.474   19.731 -6.067322 28.07306 
1 1 1    2  -11   16 o  682.595   16.014  5351.13  250.583  5743.99  354.599  4959.25  354.158  706.268   21.928  655.957   23.590 50.31030 32.20750 
1 1 1    2  -11   17 o  645.411   21.644  4798.55  319.780   0.0000   0.0000  4798.55  319.780  ?   ?   645.411   21.644 0.000000 21.64367 
1 1 1    2  -11   18 o  495.375   17.213  2823.83  195.180   0.0000   0.0000  2823.83  195.180  ?   ?   495.375   17.213 0.000000 17.21323 
1 1 1    2  -11   19 o  585.831   14.004  3942.01  188.078  3998.73  266.069  3885.38  265.894  589.102   19.730  580.640   20.006 8.461792 28.09775 
1 1 1    2  -11   20 o  771.205   17.960  6844.76  317.520  6994.67  449.079  6694.91  449.002  777.687   25.223  760.669   25.786 17.01788 36.07077 
1 1 1    2  -11   21 o  578.827   13.875  3851.68  184.114  3827.38  260.398  3875.98  260.354  575.794   19.757  579.468   19.627 -3.674744 27.84895 
1 1 1    2  -11   22 o  683.469   22.946  5415.53  359.007  5415.53  359.007   0.0000   0.0000  683.469   22.946  ?   ?  0.000000 22.94566 
1 1 1    2  -11   23 o  286.941   8.1917  946.080   53.829  1030.63   76.245  862.057   76.009  299.194   11.136  273.475   12.154 25.71924 16.48427 
1 1 1    2  -11   24 o  763.818   17.913  6752.67  313.659  7075.57  443.526  6429.60  443.635  777.989   24.900  740.838   26.163 37.15112 36.11823 
1 1 1    2  -11   26 o  396.500   14.548  1820.93  132.010  1820.93  132.010   0.0000   0.0000  396.500   14.548  ?   ?  0.000000 14.54792 
1 1 1    2  -11   27 o  100.012   5.9234  115.253   13.520  118.969   19.368  111.722   18.881  101.353   8.4116   98.189   8.4710 3.164513 11.93788 
1 1 1    2  -11   28 o  222.195   7.1615  568.148   36.431  600.322   51.582  536.125   51.460  228.003   9.8922  215.348   10.455 12.65543 14.39325 
1 1 1    2  -11   29 o  417.687   15.269  2033.53  145.957   0.0000   0.0000  2033.53  145.957  ?   ?   417.687   15.269 0.000000 15.26881 
1 1 1    2  -11   30 o  177.143   9.3355  363.084   37.777   0.0000   0.0000  363.084   37.777  ?   ?   177.143   9.3355 0.000000 9.335544 
1 1 1    2  -11   31 o  183.391   6.6750  387.523   28.016  403.213   39.474  371.597   39.769  186.629   9.2553  179.051   9.7252 7.577896 13.42531 
1 1 1    2  -11   32 o   62.324   7.1517   45.325   10.033   35.330   15.407   52.684   13.220   54.035   12.661   66.977   8.8249 -12.94211 15.43290 
1 1 1    2  -11   33 o   55.009   7.9400   35.623   9.7232   53.845   15.106   22.733   12.705   67.457   10.077   43.575   12.225 23.88175 15.84255 
1 1 1    2  -11   34 o  244.527   7.6233  690.862   42.681  703.974   60.454  677.831   60.267  245.878   10.751  241.199   10.928 4.679703 15.32991 
1 1 1    2  -11   35 o  197.986   6.9798  452.917   31.630  483.320   44.918  423.015   44.546  203.804   9.6415  190.451   10.241 13.35258 14.06522 
1 1 1    2  -11   36 o   43.159   12.945   22.196   13.821   22.196   13.821   0.0000   0.0000   43.159   12.945  ?   ?  0.000000 12.94474 
1 1 1    2  -11   37 o  153.473   9.4084  275.639   32.942  275.639   32.942   0.0000   0.0000  153.473   9.4084  ?   ?  0.000000 9.408374 
1 1 1    2  -11   38 o  105.203   6.3757  128.590   15.304  129.187   22.171  128.047   21.152  104.653   9.3393  104.312   8.9314 0.3410110 12.92261 
1 1 1    2  -11   39 o   42.454   9.4318   22.029   8.9409   30.289   11.710   10.481   13.845   49.651   10.610   33.939   12.895 15.71144 16.69881 
1 1 1    2  -11   40 f  100.640   10.160  121.814   23.120   0.0000   0.0000  121.814   23.120  ?   ?   100.640   10.160 0.000000 10.16034 
1 1 1    2  -11   41 o   23.223   10.254  -2.2901   10.699   0.0000   0.0000  -2.2901   10.699  ?   ?    23.223   10.254 0.000000 10.25402 
1 1 1    2  -11   42 f   37.005   9.3262   17.089   7.9075   11.820   9.9978   25.892   12.922   32.112   11.132   44.863   12.231 -12.75106 16.53867 
1 1 1    2  -11   43 o   74.209   10.990   69.436   18.132   69.436   18.132   0.0000   0.0000   74.209   10.990  ?   ?  0.000000 10.99019 
1 1 1    2  -11   44 o   65.108   8.5598   52.196   12.467   55.631   17.867   48.936   17.404   64.920   12.458   60.479   12.944 4.440819 17.96521 
1 1 1    2  -11   45 o   28.391   11.378   6.8302   11.258   0.0000   0.0000   6.8302   11.258  ?   ?    28.391   11.378 0.000000 11.37802 
1 1 1    2  -11   46 o   39.546   10.373   20.627   9.5187   29.455   13.860   12.747   13.095   46.111   12.706   33.148   12.553 12.96279 17.86128 
1 1 1    2  -11   47 o   87.181   10.557   99.849   20.670   99.849   20.670   0.0000   0.0000   87.181   10.557  ?   ?  0.000000 10.55705 
1 1 1    2  -11   48 o   26.049   10.258   6.7253   8.9967   9.4653   12.449   3.7300   13.016   29.919   11.974   27.012   11.625 2.907139 16.68848 
1 1 1    2  -10    0 o  464.974   16.277  2490.16  173.235  2490.16  173.235   0.0000   0.0000  464.974   16.277  ?   ?  0.000000 16.27718 
1 1 1    2  -10    1 o  654.128   15.397  4920.13  230.891  4942.69  326.721  4897.62  326.337  654.224   21.815  651.214   21.891 3.009766 30.90485 
1 1 1    2  -10    2 o  224.866   7.0012  580.521   36.047  532.674   51.186  627.599   50.773  215.168   10.408  233.662   9.4983 -18.49411 14.09050 
1 1 1    2  -10    3 f  463.415   11.418  2465.89  121.295  2475.39  171.860  2456.47  171.215  463.614   16.195  461.837   16.197 1.777191 22.90452 
1 1 1    2  -10    4 o  265.696   7.6677  810.504   46.654  866.307   66.307  755.790   65.656  274.502   10.557  256.316   11.201 18.18622 15.39163 
1 1 1    2  -10    5 o  320.291   12.230  1180.08   89.633   0.0000   0.0000  1180.08   89.633  ?   ?   320.291   12.230 0.000000 12.22994 
1 1 1    2  -10    6 o  730.718   24.258  6179.87  405.786   0.0000   0.0000  6179.87  405.786  ?   ?   730.718   24.258 0.000000 24.25777 
1 1 1    2  -10    7 o  784.297   18.248  7086.68  328.092  6731.40  464.304  7441.01  463.683  761.752   26.629  801.412   25.270 -39.66034 36.71100 
1 1 1    2  -10    8 o  160.870   6.1268  297.230   22.553  283.521   32.127  310.552   31.669  156.924   8.9678  164.297   8.4365 -7.372803 12.31248 
1 1 1    2  -10    9 o  796.221   18.485  7302.97  337.410  7344.29  477.474  7261.75  476.867  796.061   26.200  791.531   26.317 4.529846 37.13489 
1 1 1    2  -10   10 o  279.117   7.9813  894.459   51.017  764.314   72.324  1023.35   71.975  257.680   12.279  298.394   10.538 -40.71411 16.18101 
1 1 1    2  -10   11 o  946.394   21.781 10322.28  472.541  9878.28  668.528 10765.60  668.021  922.514   31.659  963.610   30.278 -41.09619 43.80673 
1 1 1    2  -10   12 o  439.573   10.987  2217.39  110.715  2215.14  156.812  2219.62  156.339  438.811   15.613  439.262   15.550 -0.4506836 22.03590 
1 1 1    2  -10   13 o  467.009   16.401  2508.56  175.311  2508.56  175.311   0.0000   0.0000  467.009   16.401  ?   ?  0.000000 16.40060 
1 1 1    2  -10   14 o  159.351   8.8254  292.118   32.114  292.118   32.114   0.0000   0.0000  159.351   8.8254  ?   ?  0.000000 8.825371 
1 1 1    2  -10   15 f  484.902   11.902  2697.82  132.302  2778.07  187.322  2617.95  186.885  491.545   16.648  477.110   17.114 14.43527 23.87567 
1 1 1    2  -10   16 o  757.365   17.631  6589.62  306.105  6470.82  433.060  6708.25  432.736  749.200   25.251  762.917   24.776 -13.71716 35.37541 
1 1 1    2  -10   17 o  601.220   14.316  4149.81  197.318  4076.02  279.182  4223.47  278.918  595.003   20.498  605.731   20.114 -10.72858 28.71862 
1 1 1    2  -10   18 o  808.237   26.631  7541.20  492.747   0.0000   0.0000  7541.20  492.747  ?   ?   808.237   26.631 0.000000 26.63052 
1 1 1    2  -10   19 o  325.837   12.529  1220.59   93.411   0.0000   0.0000  1220.59   93.411  ?   ?   325.837   12.529 0.000000 12.52878 
1 1 1    2  -10   20 o  554.046   13.346  3525.66  169.506  3715.24  239.764  3336.23  239.671  567.930   18.440  537.996   19.465 29.93329 26.81281 
1 1 1    2  -10   21 o  672.542   15.848  5202.37  244.338  5242.17  345.551  5162.58  345.542  673.590   22.409  668.410   22.583 5.179688 31.81439 
1 1 1    2  -10   22 o  451.292   16.005  2347.70  165.324  2347.70  165.324   0.0000   0.0000  451.292   16.005  ?   ?  0.000000 16.00547 
1 1 1    2  -10   23 o  453.858   11.326  2367.80  117.845  2415.96  166.625  2319.61  166.693  457.546   15.910  448.252   16.249 9.293884 22.74069 
1 1 1    2  -10   24 o  492.981   17.268  2812.09  194.854   0.0000   0.0000  2812.09  194.854  ?   ?   492.981   17.268 0.000000 17.26832 
1 1 1    2  -10   25 o  290.504   11.716  973.384   77.862  973.384   77.862   0.0000   0.0000  290.504   11.716  ?   ?  0.000000 11.71573 
1 1 1    2  -10   26 o  146.122   8.8209  246.393   29.411  246.393   29.411   0.0000   0.0000  146.122   8.8209  ?   ?  0.000000 8.820923 
1 1 1    2  -10   27 o  286.768   11.643  950.196   76.384  950.196   76.384   0.0000   0.0000  286.768   11.643  ?   ?  0.000000 11.64339 
1 1 1    2  -10   28 o  474.064   11.792  2595.43  128.146  2530.71  181.035  2660.42  181.419  465.955   16.976  477.943   16.583 -11.98792 23.73180 
1 1 1    2  -10   29 o  272.447   7.9851  854.941   49.818  865.753   70.312  844.041   70.597  273.521   11.237  270.019   11.431 3.501892 16.02935 
1 1 1    2  -10   30 f  113.909   6.0319  149.536   15.695  151.759   22.062  147.258   22.332  114.457   8.4683  112.702   8.7113 1.754349 12.14900 
1 1 1    2  -10   31 o  125.785   8.7311  183.374   25.020   0.0000   0.0000  183.374   25.020  ?   ?   125.785   8.7311 0.000000 8.731072 
1 1 1    2  -10   32 o  187.504   9.7080  407.613   41.587  407.613   41.587   0.0000   0.0000  187.504   9.7080  ?   ?  0.000000 9.708004 
1 1 1    2  -10   33 o   74.781   6.6943   64.903   11.355   60.482   16.976   68.482   15.275   71.462   10.690   76.485   8.8763 -5.022423 13.89511 
1 1 1    2  -10   34 o   62.769   7.1424   46.003   10.095   35.611   15.449   53.747   13.336   54.181   12.666   67.619   8.8126 -13.43863 15.43017 
1 1 1    2  -10   35 o  137.569   6.4042  218.578   20.141  240.259   28.932  198.189   28.057  143.772   8.8206  130.389   9.4505 13.38324 12.92729 
1 1 1    2  -10   36 o  190.041   6.8758  417.456   29.906  419.576   42.438  415.363   42.150  189.713   9.7910  188.762   9.7738 0.9516754 13.83439 
1 1 1    2  -10   37 o   97.365   9.4819  111.453   20.896  111.453   20.896   0.0000   0.0000   97.365   9.4819  ?   ?  0.000000 9.481910 
1 1 1    2  -10   38 o  167.686   9.5388  330.064   36.517  330.064   36.517   0.0000   0.0000  167.686   9.5388  ?   ?  0.000000 9.538809 
1 1 1    2  -10   39 o  159.849   6.4909  296.995   23.736  309.949   33.463  283.877   33.674  162.263   9.0315  155.040   9.5202 7.222382 13.12258 
1 1 1    2  -10   40 o  117.592   6.2455  161.212   16.776  172.578   23.420  149.235   24.041  120.824   8.5098  111.911   9.4595 8.912918 12.72394 
1 1 1    2  -10   41 o  105.972   9.9170  135.461   23.812   0.0000   0.0000  135.461   23.812  ?   ?   105.972   9.9170 0.000000 9.917012 
1 1 1    2  -10   42 o   75.475   10.475   70.245   17.636   0.0000   0.0000   70.245   17.636  ?   ?    75.475   10.475 0.000000 10.47509 
1 1 1    2  -10   43 o   76.070   6.6733   68.731   11.520   65.739   15.286   72.662   17.524   73.197   9.3210   76.500   10.250 -3.303688 13.85456 
1 1 1    2  -10   44 o   72.403   7.6583   63.420   12.519   81.628   17.456   44.137   17.964   81.109   9.5720   56.944   13.888 24.16509 16.86682 
1 1 1    2  -10   45 o   30.278   10.377   11.029   8.6783   28.705   12.662  -4.6309   11.918   46.359   11.866   22.924   10.414 23.43486 15.78721 
1 1 1    2  -10   46 o   56.992   8.3994   40.483   10.645   41.558   15.281   39.470   14.838   55.346   12.357   53.955   12.274 1.391685 17.41682 
1 1 1    2  -10   47 o   34.946   10.792   16.259   9.5132   21.115   13.301   11.174   13.612   38.977   12.842   31.985   12.610 6.992601 17.99856 
1 1 1    2  -10   48 o   21.786   9.9352  -3.8229   10.982  -3.8229   10.982   0.0000   0.0000   21.786   9.9352  ?   ?  0.000000 9.935248 
1 1 1    2   -9    0 o  154.990   8.4851  276.386   30.033  276.386   30.033   0.0000   0.0000  154.990   8.4851  ?   ?  0.000000 8.485073 
1 1 1    2   -9    1 o  822.286   27.055  7819.16  509.298  7819.16  509.298   0.0000   0.0000  822.286   27.055  ?   ?  0.000000 27.05465 
1 1 1    2   -9    2 o  873.854   20.106  8790.46  402.784  9475.36  569.842  8106.60  569.405  905.167   27.494  836.536   29.739 68.63037 40.50077 
1 1 1    2   -9    3 o  382.778   9.8195  1682.29   86.095  1729.60  122.020  1635.38  121.495  387.816   13.747  377.060   14.080 10.75613 19.67798 
1 1 1    2   -9    4 o  372.423   9.6205  1592.50   82.068  1644.90  116.345  1540.61  115.780  378.203   13.440  365.966   13.825 12.23654 19.28168 
1 1 1    2   -9    5 o  1047.82   23.996 12670.59  576.396 12558.96  815.486 12782.04  814.809  1039.00   34.285  1048.34   33.949 -9.346924 48.24896 
1 1 1    2   -9    6 o  254.168   10.570  742.816   61.455   0.0000   0.0000  742.816   61.455  ?   ?   254.168   10.570 0.000000 10.57027 
1 1 1    2   -9    7 o  709.735   23.606  5825.52  383.536   0.0000   0.0000  5825.52  383.536  ?   ?   709.735   23.606 0.000000 23.60560 
1 1 1    2   -9    8 o  517.819   12.553  3080.62  149.012  3097.33  210.973  3063.98  210.498  518.313   17.782  515.503   17.839 2.810425 25.18793 
1 1 1    2   -9    9 f  835.677   19.341  8050.45  370.532  8246.57  524.284  7854.73  523.741  843.049   27.163  822.513   27.816 20.53644 38.87916 
1 1 1    2   -9   10 f  565.257   13.557  3672.27  175.675  3589.11  248.672  3755.13  248.212  557.685   19.481  570.545   19.004 -12.86017 27.21478 
1 1 1    2   -9   11 o  245.680   7.4015  692.975   41.638  681.773   59.041  704.060   58.731  243.473   10.603  247.446   10.377 -3.972427 14.83600 
1 1 1    2   -9   12 o  902.664   20.800  9385.45  430.423  9346.96  608.934  9423.88  608.487  898.081   29.618  901.820   29.472 -3.739563 41.78309 
1 1 1    2   -9   13 o  527.655   12.796  3196.27  154.783  2837.92  219.056  3553.58  218.738  496.336   19.289  555.757   17.189 -59.42053 25.83679 
1 1 1    2   -9   14 o  106.889   8.1129  131.783   19.731  131.783   19.731   0.0000   0.0000  106.889   8.1129  ?   ?  0.000000 8.112865 
1 1 1    2   -9   15 o  633.203   21.280  4615.93  308.461  4615.93  308.461   0.0000   0.0000  633.203   21.280  ?   ?  0.000000 21.28020 
1 1 1    2   -9   16 f  405.167   10.335  1884.29   95.916  1899.62  135.793  1869.02  135.500  406.531   14.594  403.232   14.683 3.299286 20.70231 
1 1 1    2   -9   17 o  1236.43   28.153 17625.75  797.979 16867.88  1128.62 18383.34  1128.41  1204.99   40.916  1258.71   39.153 -53.72449 56.63128 
1 1 1    2   -9   18 o  742.041   17.303  6326.61  294.347  6337.22  416.362  6316.01  416.178  741.362   24.532  740.114   24.563 1.248535 34.71576 
1 1 1    2   -9   19 o  401.016   14.543  1849.20  133.477   0.0000   0.0000  1849.20  133.477  ?   ?   401.016   14.543 0.000000 14.54345 
1 1 1    2   -9   20 o  452.418   16.000  2355.29  165.681   0.0000   0.0000  2355.29  165.681  ?   ?   452.418   16.000 0.000000 15.99998 
1 1 1    2   -9   21 o  673.543   22.555  5238.56  347.771  5238.56  347.771   0.0000   0.0000  673.543   22.555  ?   ?  0.000000 22.55495 
1 1 1    2   -9   22 o  468.351   11.602  2519.52  124.563  2621.34  176.124  2417.62  176.192  476.989   16.130  457.954   16.811 19.03455 23.29812 
1 1 1    2   -9   23 o  280.426   11.430  905.223   73.324   0.0000   0.0000  905.223   73.324  ?   ?   280.426   11.430 0.000000 11.42986 
1 1 1    2   -9   24 o  537.050   13.031  3320.22  160.430  3373.37  226.792  3266.99  226.973  539.890   18.351  531.210   18.667 8.679749 26.17680 
1 1 1    2   -9   25 o  136.712   6.0512  214.895   18.918  221.957   26.735  207.815   26.772  138.745   8.4456  134.205   8.7496 4.539688 12.16074 
1 1 1    2   -9   26 o  240.153   7.4167  663.070   40.783  653.701   57.647  672.456   57.704  238.075   10.589  241.492   10.448 -3.417145 14.87569 
1 1 1    2   -9   27 o  158.074   8.9565  288.349   32.323  288.349   32.323   0.0000   0.0000  158.074   8.9565  ?   ?  0.000000 8.956519 
1 1 1    2   -9   28 o  267.805   11.185  828.777   68.519  828.777   68.519   0.0000   0.0000  267.805   11.185  ?   ?  0.000000 11.18543 
1 1 1    2   -9   29 o  234.541   7.3646  633.167   39.548  642.579   55.787  623.658   56.074  235.804   10.345  232.260   10.559 3.544006 14.78227 
1 1 1    2   -9   30 o  138.511   6.3084  220.970   19.979  244.600   28.697  198.744   27.831  145.449   8.6454  130.954   9.3319 14.49506 12.72108 
1 1 1    2   -9   31 o  269.235   7.9725  835.844   49.153  839.146   69.551  832.550   69.474  268.961   11.305  267.891   11.338 1.070313 16.01149 
1 1 1    2   -9   32 o  300.192   12.122  1048.26   83.248   0.0000   0.0000  1048.26   83.248  ?   ?   300.192   12.122 0.000000 12.12194 
1 1 1    2   -9   33 o   63.954   6.8800   47.639   9.9284   29.376   15.166   61.336   13.134   49.341   13.165   72.482   8.0393 -23.14172 15.42535 
1 1 1    2   -9   34 o  161.005   6.5417  299.030   24.095  306.876   34.390  291.466   33.769  162.592   9.2648  158.428   9.3393 4.164444 13.15524 
1 1 1    2   -9   35 o  200.635   6.9984  464.834   32.140  484.599   45.627  445.369   45.279  204.153   9.7776  195.592   10.133 8.560425 14.08103 
1 1 1    2   -9   36 o  183.907   6.8143  390.790   28.679  432.218   40.754  350.151   40.365  192.787   9.2484  173.196   10.212 19.59073 13.77722 
1 1 1    2   -9   37 o   67.766   7.0719   53.660   10.825   67.479   16.305   42.768   14.475   75.534   9.6352   59.561   11.007 15.97294 14.62816 
1 1 1    2   -9   38 o  119.067   6.2149  164.300   16.905  154.425   24.030  173.977   23.787  114.665   9.2192  121.945   8.5635 -7.278908 12.58280 
1 1 1    2   -9   39 o   94.442   8.8312  105.293   18.898  105.293   18.898   0.0000   0.0000   94.442   8.8312  ?   ?  0.000000 8.831188 
1 1 1    2   -9   40 o  162.795   6.5424  308.811   24.366  341.168   34.324  275.941   34.596  169.998   8.8380  152.233   9.9680 17.76451 13.32187 
1 1 1    2   -9   41 o   95.844   6.1726  107.441   13.490  108.618   18.898  106.218   19.263   95.430   8.7353   94.238   9.0268 1.191841 12.56135 
1 1 1    2   -9   42 o   86.067   9.2215   89.527   17.911   89.527   17.911   0.0000   0.0000   86.067   9.2215  ?   ?  0.000000 9.221481 
1 1 1    2   -9   43 o   50.016   12.201   32.438   13.862   0.0000   0.0000   32.438   13.862  ?   ?    50.016   12.201 0.000000 12.20063 
1 1 1    2   -9   44 o   26.070   10.805   3.6245   10.572   0.0000   0.0000   3.6245   10.572  ?   ?    26.070   10.805 0.000000 10.80487 
1 1 1    2   -9   45 o   73.984   7.2767   66.141   12.182   62.396   17.396   69.743   17.064   69.438   11.318   74.166   10.316 -4.727997 15.31372 
1 1 1    2   -9   46 o   35.385   10.591   16.264   9.2594   14.722   12.766   17.976   13.450   34.652   12.524   37.241   12.912 -2.589676 17.98804 
1 1 1    2   -9   47 o   23.990   9.9231   3.5920   8.8925   5.3103   13.311   2.2068   11.951   28.515   11.993   25.839   11.130 2.676805 16.36148 
1 1 1    2   -9   48 o   66.687   7.9237   55.661   11.877   73.806   16.287   35.054   17.357   75.468   9.6334   48.036   14.528 27.43262 17.43211 
1 1 1    2   -9   49 o   48.594   12.067   33.405   13.381   33.405   13.381   0.0000   0.0000   48.594   12.067  ?   ?  0.000000 12.06728 
1 1 1    2   -8    0 o  1014.59   23.182 11856.93  539.179 10959.13  762.245 12756.00  762.784  972.037   34.260  1049.65   31.736 -77.61682 46.70082 
1 1 1    2   -8    1 o  1278.40   41.546 19040.37  1215.97 19040.37  1215.97   0.0000   0.0000  1278.40   41.546  ?   ?  0.000000 41.54638 
1 1 1    2   -8    2 o  342.234   12.823  1346.35  100.426  1346.35  100.426   0.0000   0.0000  342.234   12.823  ?   ?  0.000000 12.82313 
1 1 1    2   -8    3 o  808.455   18.698  7515.38  346.541  7425.28  490.286  7605.33  489.880  801.847   26.710  811.598   26.365 -9.751099 37.53007 
1 1 1    2   -8    4 o  620.692   14.665  4424.80  208.674  4477.12  295.368  4372.66  294.853  623.393   20.697  616.037   20.909 7.355408 29.42006 
1 1 1    2   -8    5 o  429.995   10.766  2123.07  106.045  2009.28  150.205  2236.14  149.737  417.883   15.707  440.962   14.834 -23.07895 21.60459 
1 1 1    2   -8    6 o  667.860   15.698  5126.02  240.342  4911.04  340.159  5340.33  339.632  652.371   22.780  680.508   21.799 -28.13702 31.52982 
1 1 1    2   -8    7 o  737.130   24.419  6278.55  412.067   0.0000   0.0000  6278.55  412.067  ?   ?   737.130   24.419 0.000000 24.41879 
1 1 1    2   -8    8 o  547.977   18.701  3462.01  234.582   0.0000   0.0000  3462.01  234.582  ?   ?   547.977   18.701 0.000000 18.70120 
1 1 1    2   -8    9 o  651.344   15.368  4879.59  229.468  4687.91  324.691  5070.86  324.343  636.840   22.275  662.586   21.381 -25.74603 30.87583 
1 1 1    2   -8   10 o  792.061   18.398  7228.19  334.069  7286.31  472.656  7170.18  472.235  792.779   26.043  786.364   26.233 6.415100 36.96445 
1 1 1    2   -8   11 f  651.414   15.373  4880.74  229.572  4844.37  324.860  4917.03  324.469  647.465   21.918  652.354   21.727 -4.888977 30.86210 
1 1 1    2   -8   12 o  701.069   16.430  5653.41  264.064  5644.85  373.637  5661.95  373.249  698.913   23.353  699.987   23.292 -1.073853 32.98315 
1 1 1    2   -8   13 o  362.140   9.4962  1505.71   78.768  1464.64  111.558  1546.55  111.232  356.843   13.662  366.736   13.252 -9.893280 19.03377 
1 1 1    2   -8   14 f  705.848   16.536  5724.64  267.565  5377.42  378.542  6071.31  378.245  682.736   24.224  725.767   22.762 -43.03094 33.24054 
1 1 1    2   -8   15 o  737.808   24.452  6274.67  413.008  6274.67  413.008   0.0000   0.0000  737.808   24.452  ?   ?  0.000000 24.45208 
1 1 1    2   -8   16 o  1067.30   34.709 13180.50  848.115 13180.50  848.115   0.0000   0.0000  1067.30   34.709  ?   ?  0.000000 34.70932 
1 1 1    2   -8   17 o  215.245   6.9666  531.792   34.331  536.872   48.638  526.747   48.464  216.124   9.8427  214.068   9.9026 2.055679 13.96207 
1 1 1    2   -8   18 f  616.470   14.633  4363.21  206.798  4267.46  292.515  4458.87  292.398  608.784   20.991  622.365   20.522 -13.58081 29.35624 
1 1 1    2   -8   19 o  996.225   22.837 11426.19  521.559 11184.89  737.608 11667.47  737.582  982.825   32.784  1004.04   32.086 -21.21350 45.87266 
1 1 1    2   -8   20 o  889.780   29.198  9159.32  594.776  9159.32  594.776   0.0000   0.0000  889.780   29.198  ?   ?  0.000000 29.19849 
1 1 1    2   -8   21 o   78.450   8.2824   71.384   14.671   0.0000   0.0000   71.384   14.671  ?   ?    78.450   8.2824 0.000000 8.282375 
1 1 1    2   -8   22 o  186.943   9.3695  402.076   40.025   0.0000   0.0000  402.076   40.025  ?   ?   186.943   9.3695 0.000000 9.369473 
1 1 1    2   -8   23 o  367.624   9.6472  1552.78   81.232  1583.73  114.833  1521.77  114.927  370.849   13.530  363.476   13.818 7.373108 19.33891 
1 1 1    2   -8   24 f  377.238   9.8268  1635.96   84.910  1559.72  119.937  1712.57  120.225  367.737   14.254  385.461   13.627 -17.72415 19.71987 
1 1 1    2   -8   25 o  245.075   7.4905  690.213   42.034  727.788   59.441  652.629   59.449  251.378   10.337  237.952   10.927 13.42586 15.04185 
1 1 1    2   -8   26 o  135.591   6.0712  211.430   18.823  229.075   26.763  194.157   26.480  140.952   8.3196  129.657   8.9640 11.29468 12.22989 
1 1 1    2   -8   27 o  237.274   7.3834  647.425   40.112  618.719   56.560  676.474   56.896  231.531   10.685  242.180   10.272 -10.64851 14.82139 
1 1 1    2   -8   28 o  110.304   8.4647  140.768   21.241  140.768   21.241   0.0000   0.0000  110.304   8.4647  ?   ?  0.000000 8.464725 
1 1 1    2   -8   29 o   40.864   12.337   19.444   12.523   19.444   12.523   0.0000   0.0000   40.864   12.337  ?   ?  0.000000 12.33677 
1 1 1    2   -8   30 o  231.597   10.470  620.529   55.444  620.529   55.444   0.0000   0.0000  231.597   10.470  ?   ?  0.000000 10.46993 
1 1 1    2   -8   31 o  412.328   10.610  1966.90  100.211  2005.86  141.637  1927.84  141.801  414.530   14.929  406.216   15.254 8.313782 21.34416 
1 1 1    2   -8   32 o  207.982   7.0425  498.524   33.529  509.622   47.567  487.564   47.270  209.731   9.9214  205.096   10.085 4.635544 14.14691 
1 1 1    2   -8   33 o  110.367   8.8371  141.553   22.172   0.0000   0.0000  141.553   22.172  ?   ?   110.367   8.8371 0.000000 8.837093 
1 1 1    2   -8   34 o  408.152   10.568  1933.57   98.801  1911.65  139.535  1955.61  139.919  403.210   15.122  407.916   14.988 -4.705750 21.29157 
1 1 1    2   -8   35 o  339.603   9.2648  1336.77   72.061  1356.72  101.737  1316.68  102.082  340.274   13.067  335.067   13.316 5.206818 18.65633 
1 1 1    2   -8   36 o  213.420   7.1825  526.413   35.090  541.706   49.591  511.078   49.659  215.655   10.059  209.348   10.380 6.306870 14.45406 
1 1 1    2   -8   37 o   69.561   10.560   57.699   16.310   57.699   16.310   0.0000   0.0000   69.561   10.560  ?   ?  0.000000 10.55966 
1 1 1    2   -8   38 o   83.411   6.2459   80.829   11.856  104.423   16.984   58.396   16.560   94.521   7.9104   69.815   10.686 24.70584 13.29548 
1 1 1    2   -8   39 o   39.349   8.0075   18.676   6.9773   14.933   10.286   21.866   9.4963   35.650   11.254   42.310   9.9576 -6.659264 15.02716 
1 1 1    2   -8   40 o   39.319   10.991   18.989   10.289   18.989   10.289   0.0000   0.0000   39.319   10.991  ?   ?  0.000000 10.99063 
1 1 1    2   -8   41 o  109.772   8.7599  143.292   21.861  143.292   21.861   0.0000   0.0000  109.772   8.7599  ?   ?  0.000000 8.759933 
1 1 1    2   -8   42 o   59.630   6.7425   42.172   9.0554   46.487   13.305   38.449   12.359   61.594   9.7471   55.799   10.031 5.794750 13.98644 
1 1 1    2   -8   44 o   80.009   10.178   79.756   18.247   0.0000   0.0000   79.756   18.247  ?   ?    80.009   10.178 0.000000 10.17846 
1 1 1    2   -8   45 o   51.628   12.962   36.019   15.317   0.0000   0.0000   36.019   15.317  ?   ?    51.628   12.962 0.000000 12.96237 
1 1 1    2   -8   46 o   42.866   10.172   23.858   9.8444   8.6312   14.416   37.163   13.476   31.546   12.793   53.060   11.417 -21.51451 17.14660 
1 1 1    2   -8   47 o   33.717   10.875   14.796   9.5628   6.0450   12.527   27.018   14.804   28.479   11.779   43.696   13.457 -15.21670 17.88400 
1 1 1    2   -8   48 o   18.508   8.8634 -12.1457   10.724   0.0000   0.0000 -12.1457   10.724  ?   ?    18.508   8.8634 0.000000 8.863445 
1 1 1    2   -8   49 o   20.443   8.8077   0.7655   7.4876  -0.8576   9.3225   3.7155   12.568   21.512   9.5318   26.799   11.476 -5.286995 14.91843 
1 1 1    2   -7    0 o  787.216   18.277  7122.16  329.841  7503.29  466.106  6739.84  466.826  806.647   25.237  764.191   26.688 42.45605 36.73106 
1 1 1    2   -7    1 o  283.329   7.9754  921.320   51.750  906.811   73.041  935.945   73.331  280.899   11.366  285.391   11.230 -4.492645 15.97859 
1 1 1    2   -7    2 o  990.807   32.266 11356.11  731.905 11356.11  731.905   0.0000   0.0000  990.807   32.266  ?   ?  0.000000 32.26608 
1 1 1    2   -7    3 o  292.191   11.512  981.144   76.961  981.144   76.961   0.0000   0.0000  292.191   11.512  ?   ?  0.000000 11.51212 
1 1 1    2   -7    4 o  827.776   19.120  7877.57  362.823  7566.05  513.303  8188.62  512.916  809.454   27.703  842.375   26.594 -32.92157 38.40171 
1 1 1    2   -7    5 o  419.038   10.525  2015.86  101.021  2105.21  143.084  1927.05  142.649  427.924   14.607  409.339   15.228 18.58459 21.10117 
1 1 1    2   -7    6 o  649.863   15.283  4851.09  227.681  4995.06  322.245  4707.58  321.735  658.423   21.378  639.077   21.993 19.34601 30.67108 
1 1 1    2   -7    7 o  280.340   7.9397  902.112   50.974  844.660   72.252  959.045   71.926  271.026   11.656  288.882   10.880 -17.85593 15.94520 
1 1 1    2   -7    8 o  278.366   11.186  890.868   71.238   0.0000   0.0000  890.868   71.238  ?   ?   278.366   11.186 0.000000 11.18621 
1 1 1    2   -7    9 o  222.188   9.8834  567.705   50.215   0.0000   0.0000  567.705   50.215  ?   ?   222.188   9.8834 0.000000 9.883405 
1 1 1    2   -7   10 o  699.632   16.412  5632.67  263.228  5237.87  372.417  6026.80  372.103  672.701   24.189  722.108   22.506 -49.40692 33.03949 
1 1 1    2   -7   11 o  314.114   8.5797  1133.06   61.724  1150.26   87.455  1115.98   87.126  316.205   12.087  311.438   12.227 4.766785 17.19294 
1 1 1    2   -7   12 o  243.116   7.3621  678.625   40.984  623.262   58.058  733.616   57.863  232.733   10.912  252.610   10.012 -19.87692 14.80923 
1 1 1    2   -7   13 o  143.996   5.9693  238.181   19.662  205.824   27.833  270.417   27.781  133.623   9.1411  153.333   7.9302 -19.71040 12.10156 
1 1 1    2   -7   14 o  129.745   5.8316  193.406   17.301  168.243   24.477  218.528   24.457  120.779   8.9029  137.816   7.7726 -17.03775 11.81842 
1 1 1    2   -7   15 o  763.166   17.755  6693.01  310.623  6546.93  439.440  6838.90  439.136  753.346   25.482  770.087   24.908 -16.74188 35.63302 
1 1 1    2   -7   16 o  1065.31   34.652 13133.90  845.143 13133.90  845.143   0.0000   0.0000  1065.31   34.652  ?   ?  0.000000 34.65231 
1 1 1    2   -7   17 o  239.922   10.414  661.537   57.143  661.537   57.143   0.0000   0.0000  239.922   10.414  ?   ?  0.000000 10.41422 
1 1 1    2   -7   18 o  1182.79   26.950 16121.26  730.747 15494.41  1033.47 16748.00  1033.39  1155.56   39.069  1202.00   37.549 -46.44055 54.18768 
1 1 1    2   -7   19 o  254.066   10.754  741.899   62.491  741.899   62.491   0.0000   0.0000  254.066   10.754  ?   ?  0.000000 10.75360 
1 1 1    2   -7   20 o  300.664   8.3883  1037.64   57.761  1039.50   81.652  1035.78   81.720  300.721   11.867  300.179   11.899 0.5416565 16.80545 
1 1 1    2   -7   21 o  477.269   11.769  2614.83  128.766  2720.37  182.065  2509.21  182.141  486.195   16.358  466.840   17.048 19.35535 23.62668 
1 1 1    2   -7   22 o  527.873   18.200  3211.56  219.911   0.0000   0.0000  3211.56  219.911  ?   ?   527.873   18.200 0.000000 18.19991 
1 1 1    2   -7   23 o  439.992   15.684  2230.93  157.946   0.0000   0.0000  2230.93  157.946  ?   ?   439.992   15.684 0.000000 15.68410 
1 1 1    2   -7   24 o  392.258   10.114  1768.75   90.872  1725.69  128.370  1811.99  128.654  386.860   14.500  396.481   14.178 -9.620148 20.27968 
1 1 1    2   -7   25 o  265.418   7.8248  809.534   47.558  878.322   67.250  740.713   67.266  276.184   10.642  253.477   11.607 22.70711 15.74670 
1 1 1    2   -7   26 o  121.174   6.0105  168.920   16.644  181.750   23.459  155.915   23.618  125.514   8.1979  116.133   8.9402 9.381889 12.12982 
1 1 1    2   -7   27 o  242.487   7.4627  676.125   41.435  664.566   58.445  687.807   58.752  240.007   10.649  244.194   10.520 -4.187393 14.96877 
1 1 1    2   -7   28 o  122.756   6.1762  173.473   17.325  192.178   24.960  156.085   24.066  128.988   8.4884  116.112   9.1141 12.87604 12.45469 
1 1 1    2   -7   29 o  336.546   12.966  1311.98   99.846  1311.98   99.846   0.0000   0.0000  336.546   12.966  ?   ?  0.000000 12.96588 
1 1 1    2   -7   30 o  384.548   14.292  1719.33  125.775  1719.33  125.775   0.0000   0.0000  384.548   14.292  ?   ?  0.000000 14.29229 
1 1 1    2   -7   31 o   63.323   6.8684   46.657   9.8109   52.661   14.895   42.055   13.039   66.809   10.035   59.581   9.8933 7.228119 14.09172 
1 1 1    2   -7   32 o  420.440   10.789  2047.39  103.900  2100.55  146.857  1994.11  147.017  423.751   15.142  412.624   15.570 11.12747 21.71888 
1 1 1    2   -7   33 o  116.688   6.2319  157.082   16.610  140.428   23.739  173.055   23.248  109.816   9.5239  122.193   8.3495 -12.37703 12.66569 
1 1 1    2   -7   34 o   50.842   10.973   31.126   12.414   0.0000   0.0000   31.126   12.414  ?   ?    50.842   10.973 0.000000 10.97309 
1 1 1    2   -7   35 o   58.387   10.317   40.697   13.304   0.0000   0.0000   40.697   13.304  ?   ?    58.387   10.317 0.000000 10.31686 
1 1 1    2   -7   36 o  109.911   6.2738  139.650   15.742  146.447   22.815  133.474   21.749  112.082   8.9540  106.972   8.9507 5.110870 12.66052 
1 1 1    2   -7   37 o   56.140   6.9945   36.957   8.8071   24.145   12.959   47.953   12.006   44.653   12.279   63.787   8.4152 -19.13445 14.88581 
1 1 1    2   -7   38 o  141.943   6.2771  233.177   20.375  226.193   28.718  240.255   28.911  139.076   9.0568  143.417   8.8365 -4.341782 12.65348 
1 1 1    2   -7   39 o   29.029   9.0772   9.7988   6.7065   3.8186   9.9693   14.742   9.0641   26.362   10.657   35.124   10.471 -8.762655 14.94030 
1 1 1    2   -7   40 o   29.054   8.5841   10.071   6.1137   18.303   9.0315   3.1079   8.3060   38.625   10.091   23.984   9.7161 14.64124 14.00800 
1 1 1    2   -7   41 o   95.836   8.9546  109.460   19.445  109.460   19.445   0.0000   0.0000   95.836   8.9546  ?   ?  0.000000 8.954558 
1 1 1    2   -7   42 o   27.161   9.9898   7.3397   8.1734   0.0000   0.0000   7.3397   8.1734  ?   ?    27.161   9.9898 0.000000 9.989814 
1 1 1    2   -7   43 o   47.326   7.3130   27.016   7.6785   26.703   11.507   27.267   10.310   45.827   11.077   46.680   9.9391 -0.8524857 14.88228 
1 1 1    2   -7   44 o   65.581   7.0774   51.523   10.472   41.728   13.408   66.843   16.768   57.439   10.572   73.191   10.276 -15.75242 14.74364 
1 1 1    2   -7   45 o   93.217   10.229  108.951   21.501   0.0000   0.0000  108.951   21.501  ?   ?    93.217   10.229 0.000000 10.22922 
1 1 1    2   -7   46 o   45.386   8.9089   25.993   8.9382   12.376   10.787   55.829   15.967   32.281   11.531   65.727   10.985 -33.44604 15.92591 
1 1 1    2   -7   47 o   24.501   9.7142   5.0836   8.1193   7.1550   10.977   2.5816   12.064   28.192   11.257   26.269   11.246 1.923082 15.91213 
1 1 1    2   -7   48 o   25.738   9.7652   6.9672   7.9332   4.9422   10.103   10.223   12.811   25.817   10.618   30.929   12.221 -5.111080 16.18950 
1 1 1    2   -7   49 o   53.441   9.3820   37.130   11.075   33.907   14.404   41.791   17.320   48.639   12.761   53.046   14.029 -4.406296 18.96515 
1 1 1    2   -6    0 o  890.319   29.120  9151.04  593.535  9151.04  593.535   0.0000   0.0000  890.319   29.120  ?   ?  0.000000 29.11967 
1 1 1    2   -6    1 o  580.991   13.845  3874.46  184.402  3895.00  260.582  3853.86  260.985  581.800   19.565  578.700   19.701 3.100220 27.76601 
1 1 1    2   -6    2 o  857.713   19.740  8456.34  388.146  7849.89  548.792  9063.36  549.049  824.520   29.080  886.459   27.050 -61.93903 39.71530 
1 1 1    2   -6    3 o  399.284   14.359  1832.50  131.219  1832.50  131.219   0.0000   0.0000  399.284   14.359  ?   ?  0.000000 14.35891 
1 1 1    2   -6    4 o  373.424   13.656  1602.71  116.707  1602.71  116.707   0.0000   0.0000  373.424   13.656  ?   ?  0.000000 13.65613 
1 1 1    2   -6    5 o  934.966   21.439 10055.50  459.514 10187.91  650.029  9923.24  649.672  938.981   30.237  926.595   30.627 12.38654 43.03838 
1 1 1    2   -6    6 o  687.491   16.069  5429.02  253.254  5803.44  358.350  5055.40  357.961  709.804   22.049  662.189   23.618 47.61560 32.31109 
1 1 1    2   -6    7 o  905.140   20.831  9426.83  432.245  8792.00  611.475 10060.89  611.099  871.666   30.648  933.076   28.603 -61.41071 41.92178 
1 1 1    2   -6    8 o  640.785   15.111  4717.09  221.980  4635.55  314.100  4798.45  313.756  634.109   21.639  645.234   21.241 -11.12500 30.32195 
1 1 1    2   -6    9 o  858.869   28.218  8540.92  554.841   0.0000   0.0000  8540.92  554.841  ?   ?   858.869   28.218 0.000000 28.21837 
1 1 1    2   -6   10 o  649.074   21.759  4865.62  323.313   0.0000   0.0000  4865.62  323.313  ?   ?   649.074   21.759 0.000000 21.75927 
1 1 1    2   -6   11 o  304.004   8.3924  1061.24   58.432  1062.33   82.773  1060.15   82.498  303.883   11.905  303.574   11.877 0.3092041 16.81650 
1 1 1    2   -6   12 o  461.095   11.409  2441.67  120.592  2506.80  170.696  2376.77  170.391  466.502   15.985  454.169   16.392 12.33261 22.89612 
1 1 1    2   -6   13 o  450.378   11.200  2328.87  115.633  2347.94  163.669  2309.87  163.390  451.569   15.835  447.875   15.939 3.694000 22.46768 
1 1 1    2   -6   14 o  906.870   20.892  9471.59  434.330  9336.46  614.378  9606.59  614.094  897.669   29.897  910.720   29.453 -13.05060 41.96756 
1 1 1    2   -6   15 o  1058.13   24.196 12899.52  586.918 13076.13  830.183 12723.04  829.870  1062.13   34.140  1047.52   34.606 14.61304 48.61149 
1 1 1    2   -6   16 o  321.402   8.7458  1185.59   64.379  1114.39   91.137  1256.51   90.955  311.355   12.796  330.697   12.018 -19.34238 17.55429 
1 1 1    2   -6   17 o  133.367   8.3546  204.773   25.415  204.773   25.415   0.0000   0.0000  133.367   8.3546  ?   ?  0.000000 8.354582 
1 1 1    2   -6   18 o  674.737   22.523  5243.08  347.904  5243.08  347.904   0.0000   0.0000  674.737   22.523  ?   ?  0.000000 22.52342 
1 1 1    2   -6   19 o  936.574   21.518 10090.51  461.996  9753.89  653.349 10427.15  653.373  918.523   31.073  949.991   30.039 -31.46875 43.21897 
1 1 1    2   -6   20 o  801.685   18.591  7388.91  341.665  7400.25  483.163  7377.57  483.210  800.663   26.360  799.425   26.403 1.238342 37.30883 
1 1 1    2   -6   21 o  579.697   19.706  3871.51  261.497   0.0000   0.0000  3871.51  261.497  ?   ?   579.697   19.706 0.000000 19.70600 
1 1 1    2   -6   22 o  268.735   7.8521  829.118   48.322  851.495   68.338  806.741   68.337  272.135   10.977  264.851   11.281 7.283661 15.74011 
1 1 1    2   -6   23 f  170.687   9.0690  335.308   35.359   0.0000   0.0000  335.308   35.359  ?   ?   170.687   9.0690 0.000000 9.068993 
1 1 1    2   -6   25 o  273.205   7.9562  857.682   49.777  913.522   70.288  801.497   70.504  281.665   10.906  263.709   11.691 17.95590 15.98855 
1 1 1    2   -6   26 o  113.741   5.9563  148.861   15.477  168.745   21.780  128.582   21.996  120.956   7.8980  105.374   9.1978 15.58233 12.12347 
1 1 1    2   -6   27 o  357.234   9.4752  1468.87   77.527  1474.80  109.478  1462.90  109.803  357.219   13.393  355.751   13.488 1.467865 19.00776 
1 1 1    2   -6   28 o  364.702   9.6382  1532.09   80.510  1578.87  113.808  1485.22  113.910  369.375   13.463  358.126   13.901 11.24939 19.35172 
1 1 1    2   -6   29 o  292.833   8.3357  987.274   55.901  1016.28   79.065  958.281   79.048  296.484   11.655  287.810   12.007 8.673828 16.73380 
1 1 1    2   -6   30 o  336.649   12.978  1314.34   99.973  1314.34   99.973   0.0000   0.0000  336.649   12.978  ?   ?  0.000000 12.97839 
1 1 1    2   -6   31 o  385.477   14.334  1730.48  126.447  1730.48  126.447   0.0000   0.0000  385.477   14.334  ?   ?  0.000000 14.33407 
1 1 1    2   -6   32 o  119.110   6.1622  163.555   16.769  160.824   24.149  166.096   23.303  117.723   9.0170  119.721   8.5469 -1.998222 12.42396 
1 1 1    2   -6   33 o  233.426   7.3984  628.310   39.540  634.414   55.956  622.222   55.881  233.863   10.464  231.577   10.554 2.286224 14.86187 
1 1 1    2   -6   34 f  217.902   7.1724  547.637   35.779  508.835   50.626  586.359   50.574  209.262   10.588  224.879   9.8339 -15.61673 14.45002 
1 1 1    2   -6   35 o  223.732   10.360  581.993   52.994   0.0000   0.0000  581.993   52.994  ?   ?   223.732   10.360 0.000000 10.36048 
1 1 1    2   -6   36 o  117.843   8.7033  161.607   23.346   0.0000   0.0000  161.607   23.346  ?   ?   117.843   8.7033 0.000000 8.703281 
1 1 1    2   -6   37 o  153.464   6.3571  272.092   22.316  258.240   31.443  286.152   31.678  148.838   9.2613  156.815   8.8478 -7.977249 12.80846 
1 1 1    2   -6   38 o  184.242   6.7407  392.956   28.423  398.276   39.935  387.495   40.462  184.609   9.4679  181.988   9.7338 2.621231 13.57895 
1 1 1    2   -6   39 o  126.650   6.1558  185.969   17.819  189.910   25.078  181.952   25.323  127.292   8.6453  124.492   8.9326 2.799965 12.43104 
1 1 1    2   -6   40 o   50.896   10.778   31.831   12.183   31.831   12.183   0.0000   0.0000   50.896   10.778  ?   ?  0.000000 10.77756 
1 1 1    2   -6   41 o   10.259   4.9760  -6.1371   3.6471 -11.5800   5.9138  -2.7964   4.6331   12.446   6.1012   14.227   6.4746 -1.781727 8.896389 
1 1 1    2   -6   43 o   15.856   6.9160  -0.7449   4.7336   3.8531   6.6082  -5.5906   6.7838   22.472   8.8085   16.277   7.5607 6.194557 11.60839 
1 1 1    2   -6   44 o   39.788   7.7914   19.464   6.8522   24.505   10.007   15.015   9.4021   43.955   10.138   34.692   10.732 9.263645 14.76308 
1 1 1    2   -6   45 o   93.042   10.150  108.191   21.298   0.0000   0.0000  108.191   21.298  ?   ?    93.042   10.150 0.000000 10.14957 
1 1 1    2   -6   46 o   56.496   13.354   43.568   17.020   0.0000   0.0000   43.568   17.020  ?   ?    56.496   13.354 0.000000 13.35414 
1 1 1    2   -6   47 o   28.341   9.9609   9.4720   8.0205   10.669   10.320   7.6468   12.746   30.463   11.222   29.725   12.038 0.7374325 16.45718 
1 1 1    2   -6   48 o   24.127   9.4096   5.4289   7.5094   18.307   9.4460 -16.6874   12.379   36.964   10.599   19.052   9.2232 17.91212 14.05010 
1 1 1    2   -6   49 o   71.410   7.7375   63.388   12.465   52.397   16.083   79.918   19.724   61.854   11.772   76.889   11.547 -15.03481 16.48965 
1 1 1    2   -5    0 o  841.503   19.437  8138.95  374.960  7873.95  529.846  8404.80  530.701  826.009   28.022  853.604   27.155 -27.59460 39.02054 
1 1 1    2   -5    1 o  148.227   5.9648  252.311   20.227  238.418   28.450  266.513   28.764  143.924   8.6629  152.222   8.2739 -8.298080 11.97926 
1 1 1    2   -5    2 o  439.726   10.938  2218.26  110.260  2147.34  155.797  2289.43  156.064  432.152   15.753  446.280   15.277 -14.12732 21.94379 
1 1 1    2   -5    3 o  632.932   14.920  4599.25  216.485  4783.91  306.105  4414.47  306.207  644.695   20.739  619.164   21.606 25.53192 29.94860 
1 1 1    2   -5    4 o  585.993   13.924  3941.56  187.053  3953.27  264.543  3929.85  264.522  586.118   19.717  584.370   19.774 1.747803 27.92425 
1 1 1    2   -5    5 o  416.207   14.841  1991.30  141.375  1991.30  141.375   0.0000   0.0000  416.207   14.841  ?   ?  0.000000 14.84088 
1 1 1    2   -5    6 o  908.863   29.689  9541.20  617.744  9541.20  617.744   0.0000   0.0000  908.863   29.689  ?   ?  0.000000 29.68889 
1 1 1    2   -5    7 o  773.665   17.935  6878.70  318.084  6993.51  449.985  6764.04  449.693  778.699   25.241  765.726   25.654 12.97357 35.98932 
1 1 1    2   -5    8 o  203.555   6.6695  475.630   31.081  473.666   44.076  477.573   43.834  202.980   9.4986  203.823   9.4065 -0.8429260 13.36807 
1 1 1    2   -5    9 o  828.392   19.151  7895.17  363.686  7740.72  514.447  8049.49  514.213  818.191   27.466  834.511   26.914 -16.32031 38.45486 
1 1 1    2   -5   10 o  966.234   22.182 10764.71  491.334 11242.95  694.969 10286.79  694.734  984.297   30.837  940.926   32.256 43.37170 44.62478 
1 1 1    2   -5   11 o  1294.89   42.504 19732.72  1260.00   0.0000   0.0000 19732.72  1260.00  ?   ?   1294.89   42.504 0.000000 42.50362 
1 1 1    2   -5   12 o  630.659   21.225  4595.02  306.423   0.0000   0.0000  4595.02  306.423  ?   ?   630.659   21.225 0.000000 21.22495 
1 1 1    2   -5   13 o  332.300   8.9230  1268.03   67.912  1281.71   96.162  1254.42   95.922  333.786   12.590  330.197   12.696 3.588501 17.87968 
1 1 1    2   -5   14 o  590.127   14.073  4001.11  190.390  4015.77  269.385  3986.48  269.121  590.177   19.940  588.010   19.994 2.167725 28.23720 
1 1 1    2   -5   15 o  335.745   9.0012  1293.99   69.218  1252.74   97.994  1335.06   97.783  330.079   12.976  340.802   12.537 -10.72266 18.04305 
1 1 1    2   -5   16 f  329.915   8.8993  1249.26   67.245  1171.76   95.185  1326.49   95.014  319.257   13.033  339.772   12.218 -20.51532 17.86456 
1 1 1    2   -5   17 o  805.213   26.506  7475.82  488.608  7475.82  488.608   0.0000   0.0000  805.213   26.506  ?   ?  0.000000 26.50591 
1 1 1    2   -5   18 o  436.308   10.946  2185.20  109.396  2081.92  154.733  2288.42  154.686  425.515   15.890  446.208   15.144 -20.69305 21.95097 
1 1 1    2   -5   19 o  740.260   24.518  6316.35  415.497  6316.35  415.497   0.0000   0.0000  740.260   24.518  ?   ?  0.000000 24.51798 
1 1 1    2   -5   21 o  649.005   15.319  4839.00  227.922  4569.23  322.237  5109.07  322.425  629.453   22.367  665.852   21.150 -36.39911 30.78281 
1 1 1    2   -5   22 o  436.508   10.962  2188.45  109.612  2148.88  154.905  2228.13  155.124  432.083   15.665  440.018   15.402 -7.934967 21.96821 
1 1 1    2   -5   23 o  524.821   12.750  3164.68  153.397  3270.88  216.846  3058.31  217.026  532.659   17.783  514.934   18.415 17.72589 25.59965 
1 1 1    2   -5   24 o  126.531   8.5813  184.613   24.744   0.0000   0.0000  184.613   24.744  ?   ?   126.531   8.5813 0.000000 8.581293 
1 1 1    2   -5   25 o  377.503   13.981  1643.59  120.787   0.0000   0.0000  1643.59  120.787  ?   ?   377.503   13.981 0.000000 13.98150 
1 1 1    2   -5   26 o  320.305   8.7759  1179.65   64.379  1130.11   90.880  1229.55   91.213  312.966   12.693  326.545   12.206 -13.57968 17.60989 
1 1 1    2   -5   27 o  313.771   8.6878  1132.52   62.431  1185.71   88.298  1079.34   88.284  320.541   12.038  305.699   12.625 14.84213 17.44390 
1 1 1    2   -5   28 o  146.457   6.2978  246.746   21.095  256.398   30.016  237.326   29.653  149.047   8.8241  143.348   9.0702 5.699219 12.65438 
1 1 1    2   -5   29 o   45.097   7.7848   24.046   7.7573   26.487   12.112   22.349   10.101   46.986   11.369   43.180   10.341 3.805752 15.36821 
1 1 1    2   -5   30 o  195.913   6.8231  441.690   30.597  448.504   43.401  434.957   43.141  197.036   9.6379  194.015   9.7307 3.020447 13.69582 
1 1 1    2   -5   31 o  218.645   10.173  553.068   50.849  553.068   50.849   0.0000   0.0000  218.645   10.173  ?   ?  0.000000 10.17273 
1 1 1    2   -5   32 o  239.163   10.616  662.791   58.058  662.791   58.058   0.0000   0.0000  239.163   10.616  ?   ?  0.000000 10.61571 
1 1 1    2   -5   33 o  311.235   8.7057  1118.70   62.053  1157.75   87.769  1079.68   87.743  315.507   12.158  304.506   12.597 11.00140 17.50669 
1 1 1    2   -5   34 o  217.928   7.1729  547.703   35.786  548.369   50.643  547.037   50.575  217.389   10.190  217.125   10.189 0.2643890 14.41056 
1 1 1    2   -5   35 o  101.186   6.2786  118.321   14.492  143.972   20.839   94.293   20.169  111.359   8.2209   89.669   9.9804 21.69030 12.93022 
1 1 1    2   -5   36 o   91.708   8.8320   98.239   18.339   0.0000   0.0000   98.239   18.339  ?   ?    91.708   8.8320 0.000000 8.831973 
1 1 1    2   -5   37 o  188.737   9.6847  415.079   41.763   0.0000   0.0000  415.079   41.763  ?   ?   188.737   9.6847 0.000000 9.684701 
1 1 1    2   -5   38 o   87.995   6.0952   89.780   12.219  101.240   17.366   78.542   17.197   93.054   8.2256   81.615   9.3605 11.43934 12.46106 
1 1 1    2   -5   39 o  102.869   8.8308  124.369   20.624  124.369   20.624   0.0000   0.0000  102.869   8.8308  ?   ?  0.000000 8.830759 
1 1 1    2   -5   40 f   69.479   6.2827   56.431   9.8989   64.679   14.144   48.513   13.858   73.861   8.5089   63.455   9.8457 10.40598 13.01305 
1 1 1    2   -5   41 o  178.625   9.7379  379.596   39.725   0.0000   0.0000  379.596   39.725  ?   ?   178.625   9.7379 0.000000 9.737864 
1 1 1    2   -5   42 o   51.797   7.0239   31.969   8.1257   42.832   11.978   22.706   11.060   59.428   9.0795   42.544   11.192 16.88461 14.41159 
1 1 1    2   -5   43 o   87.648   8.5913   92.337   17.041   92.337   17.041   0.0000   0.0000   87.648   8.5913  ?   ?  0.000000 8.591333 
1 1 1    2   -5   44 o   60.019   9.6540   44.688   12.833   44.688   12.833   0.0000   0.0000   60.019   9.6540  ?   ?  0.000000 9.654024 
1 1 1    2   -5   45 o   33.901   8.5068   14.420   6.5996   14.601   8.3194   14.113   10.839   33.992   10.006   34.012   11.598 -0.2009201E-01 15.31794 
1 1 1    2   -5   46 o   43.623   10.103   24.515   9.9040   26.878   12.871   21.083   15.508   44.850   12.198   40.146   13.867 4.703285 18.46858 
1 1 1    2   -5   47 o   30.179   12.072   8.3872   12.647   0.0000   0.0000   8.3872   12.647  ?   ?    30.179   12.072 0.000000 12.07164 
1 1 1    2   -5   48 o   62.665   7.7690   48.699   10.922   51.060   14.452   45.556   16.678   62.372   10.478   56.872   13.067 5.500698 16.74935 
1 1 1    2   -5   49 o   87.121   7.3837   93.341   14.608   78.399   19.447  112.688   22.130   76.327   11.468   92.596   10.617 -16.26898 15.62837 
1 1 1    2   -4    0 o  1297.19   29.487 19409.43  876.876 18658.93  1239.57 20161.18  1240.61  1266.81   42.745  1317.56   41.124 -50.75195 59.31536 
1 1 1    2   -4    1 o  751.099   17.517  6480.85  301.619  6732.59  426.283  6228.46  426.825  764.371   24.358  734.999   25.370 29.37152 35.17037 
1 1 1    2   -4    2 o  613.738   14.550  4324.19  204.708  4402.79  289.325  4245.40  289.676  618.493   20.434  607.276   20.839 11.21790 29.18550 
1 1 1    2   -4    3 o  741.602   17.251  6317.62  293.287  6544.49  414.672  6090.54  414.870  753.654   24.032  726.873   24.934 26.78113 34.63023 
1 1 1    2   -4    4 o  825.570   19.051  7832.99  360.556  7886.98  509.848  7778.98  509.958  826.888   26.932  821.163   27.127 5.725159 38.22601 
1 1 1    2   -4    5 o  416.322   10.464  1989.52   99.790  1899.80  141.128  2079.23  141.120  406.494   15.171  425.336   14.494 -18.84259 20.98208 
1 1 1    2   -4    6 o  816.717   26.807  7693.96  501.231  7693.96  501.231   0.0000   0.0000  816.717   26.807  ?   ?  0.000000 26.80749 
1 1 1    2   -4    7 o  553.917   18.836  3530.42  238.836  3530.42  238.836   0.0000   0.0000  553.917   18.836  ?   ?  0.000000 18.83598 
1 1 1    2   -4    8 o  890.115   20.498  9113.21  418.271  8201.89  591.652 10023.75  591.398  842.078   30.700  931.782   27.717 -89.70496 41.36121 
1 1 1    2   -4    9 o  625.436   14.780  4492.84  211.918  4469.15  299.815  4516.49  299.579  622.786   21.030  626.099   20.902 -3.312927 29.65024 
1 1 1    2   -4   10 o  744.260   17.336  6370.16  295.777  6124.42  418.377  6615.71  418.209  728.026   25.106  756.924   24.132 -28.89819 34.82323 
1 1 1    2   -4   11 o  394.775   10.091  1789.97   91.252  1827.79  129.161  1752.28  128.940  398.539   14.160  390.179   14.440 8.359741 20.22416 
1 1 1    2   -4   12 f  417.083   14.937  2003.11  142.587   0.0000   0.0000  2003.11  142.587  ?   ?   417.083   14.937 0.000000 14.93696 
1 1 1    2   -4   13 o  908.654   29.887  9596.58  621.707   0.0000   0.0000  9596.58  621.707  ?   ?   908.654   29.887 0.000000 29.88678 
1 1 1    2   -4   14 o  587.459   14.018  3965.49  188.777  3970.42  267.097  3960.57  266.845  586.761   19.886  586.031   19.892 0.7301025 28.12668 
1 1 1    2   -4   15 o  511.862   12.450  3007.79  146.095  2972.51  206.739  3042.98  206.480  508.135   17.775  514.159   17.544 -6.023743 24.97465 
1 1 1    2   -4   16 f  518.567   17.876  3093.86  212.185  3093.86  212.185   0.0000   0.0000  518.567   17.876  ?   ?  0.000000 17.87560 
1 1 1    2   -4   17 o  455.253   11.304  2377.73  117.968  2336.21  166.898  2419.18  166.766  450.761   16.177  458.731   15.882 -7.969208 22.67047 
1 1 1    2   -4   18 o  1156.31   26.347 15398.65  698.395 15141.66  987.709 15655.61  987.651  1143.18   37.741  1162.65   37.103 -19.46704 52.92472 
1 1 1    2   -4   19 o  753.906   24.933  6551.62  430.317   0.0000   0.0000  6551.62  430.317  ?   ?   753.906   24.933 0.000000 24.93273 
1 1 1    2   -4   20 o  490.096   17.049  2763.00  191.260  2763.00  191.260   0.0000   0.0000  490.096   17.049  ?   ?  0.000000 17.04926 
1 1 1    2   -4   21 o  231.487   10.220  616.013   54.100  616.013   54.100   0.0000   0.0000  231.487   10.220  ?   ?  0.000000 10.21988 
1 1 1    2   -4   22 o  372.083   9.7042  1589.66   82.704  1554.94  116.857  1624.51  117.066  367.656   13.890  375.829   13.610 -8.172577 19.44633 
1 1 1    2   -4   23 o  1029.16   23.620 12236.06  557.273 11502.52  787.931 12970.25  788.276  992.794   34.673  1055.37   32.621 -62.57892 47.60636 
1 1 1    2   -4   24 o  696.667   16.377  5590.79  261.545  5489.37  369.728  5692.39  370.034  688.141   23.472  700.900   23.061 -12.75934 32.90478 
1 1 1    2   -4   25 o  299.987   11.941  1036.65   81.955   0.0000   0.0000  1036.65   81.955  ?   ?   299.987   11.941 0.000000 11.94108 
1 1 1    2   -4   26 o  281.637   11.502  914.274   74.108   0.0000   0.0000  914.274   74.108  ?   ?   281.637   11.502 0.000000 11.50243 
1 1 1    2   -4   27 o  547.521   13.279  3458.11  166.675  3524.21  235.652  3391.94  235.775  550.709   18.693  540.114   19.072 10.59546 26.70525 
1 1 1    2   -4   28 o  179.773   6.6104  371.636   27.196  423.552   38.658  320.764   38.268  191.706   8.8201  166.622   10.065 25.08493 13.38311 
1 1 1    2   -4   29 o  464.019   11.584  2484.48  123.228  2537.45  174.222  2431.45  174.318  467.153   16.293  457.131   16.662 10.02151 23.30449 
1 1 1    2   -4   30 o  125.689   6.1835  181.916   17.762  193.233   25.745  171.634   24.538  129.263   8.7393  121.775   8.8502 7.487511 12.43794 
1 1 1    2   -4   31 o  240.844   7.4990  668.059   41.353  698.875   58.627  637.547   58.339  245.801   10.428  234.654   10.875 11.14693 15.06655 
1 1 1    2   -4   32 f  388.285   10.127  1743.12   90.070  1768.90  127.256  1717.23  127.501  389.502   14.276  383.650   14.523 5.851501 20.36486 
1 1 1    2   -4   33 o   88.938   9.1326   92.266   18.356   92.266   18.356   0.0000   0.0000   88.938   9.1326  ?   ?  0.000000 9.132631 
1 1 1    2   -4   34 o  358.165   9.5728  1484.42   78.529  1517.05  110.899  1451.60  111.216  360.437   13.445  352.396   13.794 8.041260 19.26214 
1 1 1    2   -4   35 o  188.035   6.7545  407.806   29.069  407.993   41.144  407.621   41.075  187.486   9.6048  187.403   9.5929 0.8285522E-01 13.57478 
1 1 1    2   -4   36 o  140.820   6.2893  228.882   20.252  251.295   28.615  206.386   28.667  147.156   8.5187  133.113   9.4558 14.04214 12.72716 
1 1 1    2   -4   37 o   90.580   8.6120   95.889   17.668   0.0000   0.0000   95.889   17.668  ?   ?    90.580   8.6120 0.000000 8.612001 
1 1 1    2   -4   39 o   72.266   6.4475   60.895   10.569   71.160   15.108   51.057   14.791   77.680   8.6297   65.238   10.226 12.44170 13.38056 
1 1 1    2   -4   40 o   63.031   9.1794   47.564   12.875   0.0000   0.0000   47.564   12.875  ?   ?    63.031   9.1794 0.000000 9.179445 
1 1 1    2   -4   41 o   18.547   7.5759   1.5574   5.0996   10.529   7.0847  -8.0892   7.3462   29.882   9.3274   16.104   7.6030 13.77807 12.03353 
1 1 1    2   -4   42 o   61.076   6.3982   43.980   8.8256   44.391   12.635   43.588   12.333   60.420   9.4297   59.913   9.2793 0.5068398 13.22968 
1 1 1    2   -4   43 o   36.831   8.1878   16.691   6.7342   24.393   8.2616   1.4426   11.625   44.652   8.3787   26.115   11.106 18.53679 13.91186 
1 1 1    2   -4   44 o   46.704   10.226   27.568   10.645   27.568   10.645   0.0000   0.0000   46.704   10.226  ?   ?  0.000000 10.22637 
1 1 1    2   -4   45 o   85.535   9.8719   90.905   19.002   90.905   19.002   0.0000   0.0000   85.535   9.8719  ?   ?  0.000000 9.871857 
1 1 1    2   -4   46 o   46.972   8.3539   27.419   8.6659   28.000   12.031   26.792   12.493   46.135   11.434   44.927   11.931 1.207928 16.52489 
1 1 1    2   -4   47 o   79.459   7.4126   76.758   13.347   72.017   17.837   82.790   20.118   74.720   10.720   79.688   11.332 -4.967468 15.59887 
1 1 1    2   -4   48 o   64.102   13.157   57.432   18.686   0.0000   0.0000   57.432   18.686  ?   ?    64.102   13.157 0.000000 13.15682 
1 1 1    2   -4   49 o   57.244   8.1971   41.194   10.450   43.127   13.829   38.619   15.956   56.687   11.039   51.812   13.351 4.874996 17.32342 
1 1 1    2   -3    0 o  797.140   18.620  7301.84  340.265  7645.03  480.966  6957.96  481.450  814.314   25.797  776.589   27.085 37.72510 37.40427 
1 1 1    2   -3    1 o  634.869   15.095  4627.62  219.691  4809.24  310.378  4445.28  311.005  646.372   20.974  621.289   21.870 25.08295 30.30213 
1 1 1    2   -3    2 o  868.875   20.047  8678.73  399.300  8773.23  564.501  8584.10  564.890  871.882   28.280  862.353   28.614 9.528687 40.23111 
1 1 1    2   -3    3 o  350.983   9.2387  1413.88   74.271  1291.04  104.945  1537.14  105.125  335.103   13.690  365.778   12.555 -30.67477 18.57556 
1 1 1    2   -3    4 o  744.865   17.312  6373.46  295.620  6335.33  417.966  6411.64  418.173  741.401   24.626  745.881   24.489 -4.479492 34.72981 
1 1 1    2   -3    5 o  389.575   9.9372  1741.99   88.675  1680.25  125.341  1803.87  125.469  382.317   14.327  396.187   13.836 -13.87027 19.91678 
1 1 1    2   -3    6 o  1396.10   31.683 22504.96  1014.00 22210.27  1434.01 22799.65  1434.00  1380.94   45.359  1399.46   44.756 -18.51318 63.72260 
1 1 1    2   -3    7 o  696.694   23.120  5591.39  368.742  5591.39  368.742   0.0000   0.0000  696.694   23.120  ?   ?  0.000000 23.11975 
1 1 1    2   -3    8 o  169.303   8.7459  329.621   33.829  329.621   33.829   0.0000   0.0000  169.303   8.7459  ?   ?  0.000000 8.745914 
1 1 1    2   -3    9 o  585.072   13.933  3930.32  186.871  3688.57  264.378  4171.70  264.174  565.877   20.413  602.012   19.166 -36.13458 28.00102 
1 1 1    2   -3   10 o  1325.27   30.178 20319.67  916.831 20700.73  1296.71 19938.74  1296.48  1330.92   42.555  1305.68   43.374 25.23584 60.76393 
1 1 1    2   -3   11 o  1006.31   23.080 11684.40  532.433 11849.24  753.061 11519.64  752.887  1009.58   32.581  995.220   33.046 14.35559 46.40606 
1 1 1    2   -3   12 o  328.477   8.8393  1239.03   66.501  1151.36   94.136  1326.37   93.956  316.283   13.011  339.598   12.088 -23.31549 17.75966 
1 1 1    2   -3   13 o  466.075   16.338  2502.69  174.292   0.0000   0.0000  2502.69  174.292  ?   ?   466.075   16.338 0.000000 16.33782 
1 1 1    2   -3   14 o  137.948   8.3222  219.109   26.195   0.0000   0.0000  219.109   26.195  ?   ?   137.948   8.3222 0.000000 8.322159 
1 1 1    2   -3   15 o  223.681   7.0564  574.359   36.138  564.937   51.213  583.704   51.002  221.659   10.105  225.332   9.8976 -3.673294 14.14479 
1 1 1    2   -3   16 o  327.557   8.8470  1231.51   66.372  1188.08   93.954  1274.78   93.774  321.481   12.774  333.057   12.303 -11.57581 17.73525 
1 1 1    2   -3   17 o  928.445   21.332  9912.26  454.024  9596.59  642.151 10227.80  642.022  911.459   30.777  941.217   29.793 -29.75726 42.83473 
1 1 1    2   -3   18 o  335.349   12.743  1292.31   97.782   0.0000   0.0000  1292.31   97.782  ?   ?   335.349   12.743 0.000000 12.74255 
1 1 1    2   -3   19 o  392.157   10.074  1765.19   90.490  1712.84  127.945  1817.59  128.000  386.004   14.484  397.680   14.062 -11.67557 20.18793 
1 1 1    2   -3   20 o  432.065   10.861  2143.14  107.496  2174.03  151.986  2112.23  152.059  434.838   15.270  428.585   15.502 6.252991 21.76018 
1 1 1    2   -3   21 o  553.343   18.898  3525.15  239.373  3525.15  239.373   0.0000   0.0000  553.343   18.898  ?   ?  0.000000 18.89818 
1 1 1    2   -3   22 o  383.285   14.046  1689.80  123.207  1689.80  123.207   0.0000   0.0000  383.285   14.046  ?   ?  0.000000 14.04586 
1 1 1    2   -3   23 f  668.663   15.755  5142.29  241.502  5059.80  341.395  5224.93  341.675  661.732   22.538  672.537   22.192 -10.80518 31.62952 
1 1 1    2   -3   24 o  375.399   9.7819  1619.17   84.109  1548.49  118.739  1690.36  119.158  366.623   14.154  383.147   13.588 -16.52365 19.62075 
1 1 1    2   -3   25 o  364.289   9.5932  1525.42   80.045  1565.95  113.199  1484.89  113.201  368.607   13.419  358.871   13.786 9.735565 19.23793 
1 1 1    2   -3   26 o  191.105   9.5391  420.764   41.659   0.0000   0.0000  420.764   41.659  ?   ?   191.105   9.5391 0.000000 9.539146 
1 1 1    2   -3   27 o  137.530   8.6496  218.231   27.132   0.0000   0.0000  218.231   27.132  ?   ?   137.530   8.6496 0.000000 8.649590 
1 1 1    2   -3   28 o  236.979   7.3880  645.819   40.087  671.098   56.765  620.669   56.619  241.212   10.289  231.898   10.679 9.313843 14.82944 
1 1 1    2   -3   29 o   84.260   6.1804   81.967   11.855   74.934   17.809   87.564   15.887   80.061   9.9148   86.895   8.0674 -6.834358 12.78225 
1 1 1    2   -3   30 o  151.224   6.3092  263.175   21.824  300.559   31.127  227.027   30.608  161.387   8.4428  140.047   9.5916 21.33954 12.77812 
1 1 1    2   -3   31 o  474.143   11.819  2600.93  128.469  2639.11  181.513  2562.60  181.853  475.154   16.690  468.051   16.977 7.103821 23.80645 
1 1 1    2   -3   32 o  322.066   8.8726  1197.03   65.445  1235.94   92.461  1157.96   92.647  326.223   12.386  315.599   12.832 10.62411 17.83484 
1 1 1    2   -3   33 o  223.878   7.2315  577.693   37.065  591.212   52.386  564.141   52.450  225.887   10.142  220.583   10.402 5.304108 14.52789 
1 1 1    2   -3   34 o  131.146   8.7231  199.422   26.076  199.422   26.076   0.0000   0.0000  131.146   8.7231  ?   ?  0.000000 8.723056 
1 1 1    2   -3   35 o  190.842   6.7669  420.034   29.558  444.969   41.576  394.553   42.030  195.911   9.2838  184.287   9.9860 11.62459 13.63481 
1 1 1    2   -3   36 o  330.452   9.0746  1265.37   68.679  1283.05   96.842  1247.48   97.414  330.997   12.787  326.224   13.052 4.772919 18.27185 
1 1 1    2   -3   37 o  105.038   6.0562  127.543   14.521  125.916   20.730  129.111   20.347  103.878   8.7876  105.255   8.5049 -1.376999 12.22931 
1 1 1    2   -3   38 o  236.654   10.743  656.314   58.128   0.0000   0.0000  656.314   58.128  ?   ?   236.654   10.743 0.000000 10.74253 
1 1 1    2   -3   39 f   75.994   8.7669   68.182   14.993   0.0000   0.0000   68.182   14.993  ?   ?    75.994   8.7669 0.000000 8.766946 
1 1 1    2   -3   40 f   86.635   6.2200   87.429   12.271  102.015   17.452   73.167   17.257   93.078   8.2650   78.244   9.8381 14.83412 12.84907 
1 1 1    2   -3   41 o  107.874   6.0069  135.502   14.796  107.429   20.653  165.103   21.208   94.814   9.6357  118.477   7.8526 -23.66275 12.43020 
1 1 1    2   -3   42 o   45.586   7.0595   24.867   7.1391   23.256   9.7557   26.725   10.475   43.293   10.027   46.434   10.127 -3.140503 14.25092 
1 1 1    2   -3   43 o   35.563   8.6157   15.631   6.9493   6.3274   9.1389   28.385   10.700   27.036   10.425   47.705   10.099 -20.66857 14.51497 
1 1 1    2   -3   44 o   54.042   7.2086   35.113   8.7080   37.702   11.481   31.604   13.362   55.186   9.4122   49.441   11.928 5.745487 15.19425 
1 1 1    2   -3   45 o   71.830   9.8054   64.230   15.725   64.230   15.725   0.0000   0.0000   71.830   9.8054  ?   ?  0.000000 9.805377 
1 1 1    2   -3   46 o   21.613   9.6190  -2.2103   9.6001  -2.2103   9.6001   0.0000   0.0000   21.613   9.6190  ?   ?  0.000000 9.618954 
1 1 1    2   -3   47 o   27.149   9.0814   8.8356   6.6447   9.1339   9.7749   8.5793   9.0597   29.060   10.880   28.185   10.490 0.8750324 15.11332 
1 1 1    2   -3   48 o   33.064   10.144   14.230   8.4221   16.130   10.387   10.585   14.389   34.964   11.339   32.165   12.873 2.798649 17.15434 
1 1 1    2   -3   49 o   76.244   12.056   78.956   20.372   0.0000   0.0000   78.956   20.372  ?   ?    76.244   12.056 0.000000 12.05567 
1 1 1    2   -2    0 o  1314.25   29.987 19928.07  903.471 19963.09  1277.61 19893.04  1277.79  1310.41   42.586  1308.07   42.669 2.338623 60.28453 
1 1 1    2   -2    1 o  464.911   11.718  2481.53  124.784  2524.94  176.320  2437.98  176.623  468.594   16.439  460.415   16.762 8.179230 23.47782 
1 1 1    2   -2    2 o  1524.30   34.622 26865.78  1209.83 26591.23  1710.73 27140.49  1711.20  1508.89   49.524  1524.69   49.021 -15.80530 69.68270 
1 1 1    2   -2    3 o  1576.38   35.789 28750.05  1293.34 29456.10  1828.95 28043.84  1829.16  1587.69   50.314  1548.35   51.605 39.33398 72.07299 
1 1 1    2   -2    4 o  447.198   11.100  2294.36  113.798  2262.06  160.837  2326.73  161.033  443.552   15.843  449.873   15.638 -6.321228 22.26111 
1 1 1    2   -2    5 o  794.795   18.391  7258.60  335.097  7368.85  473.763  7148.23  474.034  799.429   25.885  787.282   26.302 12.14630 36.90333 
1 1 1    2   -2    6 o  904.727   20.778  9411.83  430.935  9673.31  609.355  9150.20  609.513  915.378   29.075  890.071   29.914 25.30670 41.71597 
1 1 1    2   -2    7 o  1065.65   24.314 13072.82  593.974 12758.39  840.025 13387.23  839.985  1049.78   34.954  1075.62   34.108 -25.84045 48.83835 
1 1 1    2   -2    8 o  1703.61   55.462 34078.95  2163.14 34078.95  2163.14   0.0000   0.0000  1703.61   55.462  ?   ?  0.000000 55.46185 
1 1 1    2   -2    9 o  498.515   17.222  2859.08  196.523  2859.08  196.523   0.0000   0.0000  498.515   17.222  ?   ?  0.000000 17.22222 
1 1 1    2   -2   10 o  272.436   7.7928  851.946   48.620  882.438   68.845  821.605   68.673  277.093   10.859  267.330   11.231 9.762695 15.62196 
1 1 1    2   -2   11 f  1215.58   27.754 17091.99  773.411 16758.00  1093.87 17425.85  1093.67  1197.25   39.911  1221.37   39.111 -24.12036 55.87974 
1 1 1    2   -2   12 o  326.856   8.8039  1226.80   65.907  1147.47   93.305  1305.80   93.109  315.763   12.917  336.959   12.073 -21.19586 17.68079 
1 1 1    2   -2   13 o  930.891   21.451 10000.21  457.769  9694.97  647.513 10305.21  647.254  912.728   30.991  941.477   30.028 -28.74969 43.15225 
1 1 1    2   -2   14 o  343.925   12.937  1360.72  101.817   0.0000   0.0000  1360.72  101.817  ?   ?   343.925   12.937 0.000000 12.93690 
1 1 1    2   -2   16 o  1082.75   24.740 13506.70  614.093 13268.92  868.574 13744.36  868.344  1069.73   35.468  1088.97   34.829 -19.23840 49.70924 
1 1 1    2   -2   17 o   96.758   7.9256  108.078   17.426   0.0000   0.0000  108.078   17.426  ?   ?    96.758   7.9256 0.000000 7.925636 
1 1 1    2   -2   18 o  205.169   6.7891  483.173   31.888  451.830   45.076  514.571   45.116  198.227   9.9512  211.612   9.3231 -13.38539 13.63623 
1 1 1    2   -2   19 o  285.096   8.0888  932.832   52.812  910.334   74.682  955.337   74.694  281.443   11.600  288.345   11.322 -6.901855 16.20935 
1 1 1    2   -2   20 o  905.002   20.823  9420.00  432.011  9198.92  610.902  9641.15  611.010  892.214   29.910  913.601   29.211 -21.38696 41.80804 
1 1 1    2   -2   21 o  370.711   9.6663  1577.61   82.078  1548.16  116.006  1607.13  116.146  366.940   13.815  373.892   13.573 -6.952881 19.36729 
1 1 1    2   -2   22 o  1354.68   44.238 21501.81  1371.99 21501.81  1371.99   0.0000   0.0000  1354.68   44.238  ?   ?  0.000000 44.23822 
1 1 1    2   -2   23 o  577.233   19.639  3843.36  259.505  3843.36  259.505   0.0000   0.0000  577.233   19.639  ?   ?  0.000000 19.63942 
1 1 1    2   -2   24 o  209.730   6.9317  505.163   33.281  508.269   46.866  502.002   47.271  210.176   9.7535  208.861   9.9009 1.314667 13.89814 
1 1 1    2   -2   25 f  560.839   13.515  3620.44  173.757  3708.17  245.636  3532.56  245.824  566.145   18.953  552.428   19.441 13.71710 27.15110 
1 1 1    2   -2   26 o  144.927   6.2333  241.463   20.661  265.779   29.419  217.797   29.023  151.881   8.4831  137.365   9.2708 14.51611 12.56623 
1 1 1    2   -2   27 o  544.455   18.838  3443.99  234.770   0.0000   0.0000  3443.99  234.770  ?   ?   544.455   18.838 0.000000 18.83808 
1 1 1    2   -2   28 o  300.420   11.981  1042.32   82.344   0.0000   0.0000  1042.32   82.344  ?   ?   300.420   11.981 0.000000 11.98051 
1 1 1    2   -2   29 o  155.525   6.3413  278.247   22.562  276.111   32.296  280.284   31.532  154.625   9.1519  155.829   8.8633 -1.204010 12.74028 
1 1 1    2   -2   30 o  533.538   13.040  3294.04  159.499  3486.67  225.491  3101.16  225.640  546.285   18.030  514.534   19.163 31.75116 26.31192 
1 1 1    2   -2   31 o  341.788   9.2291  1347.51   72.247  1416.22  102.159  1278.76  102.186  349.398   12.776  331.765   13.464 17.63312 18.56046 
1 1 1    2   -2   32 o  392.371   10.206  1779.82   91.728  1829.95  129.620  1729.53  129.827  396.250   14.293  385.011   14.737 11.23959 20.52916 
1 1 1    2   -2   33 o  225.523   7.2432  586.179   37.398  572.193   52.885  600.169   52.893  222.165   10.413  227.602   10.163 -5.437836 14.55042 
1 1 1    2   -2   34 f   88.830   6.0486   91.173   12.244   83.058   17.397   99.135   17.234   84.312   9.1474   92.348   8.2269 -8.035774 12.30273 
1 1 1    2   -2   35 o  213.383   10.042  528.611   48.984  528.611   48.984   0.0000   0.0000  213.383   10.042  ?   ?  0.000000 10.04196 
1 1 1    2   -2   36 o  343.185   13.253  1380.95  104.069  1380.95  104.069   0.0000   0.0000  343.185   13.253  ?   ?  0.000000 13.25285 
1 1 1    2   -2   37 o  155.220   9.0094  280.251   31.920  280.251   31.920   0.0000   0.0000  155.220   9.0094  ?   ?  0.000000 9.009356 
1 1 1    2   -2   38 o  249.810   7.7045  723.404   44.069  758.619   62.131  687.748   62.518  254.526   10.672  242.013   11.300 12.51251 15.54260 
1 1 1    2   -2   39 o  138.239   8.9979  223.889   28.360   0.0000   0.0000  223.889   28.360  ?   ?   138.239   8.9979 0.000000 8.997876 
1 1 1    2   -2   40 o  143.485   9.0570  242.431   29.639   0.0000   0.0000  242.431   29.639  ?   ?   143.485   9.0570 0.000000 9.056961 
1 1 1    2   -2   41 o   71.599   6.1522   59.966   10.000   70.991   13.876   48.051   14.425   77.467   7.9253   62.827   10.377 14.63921 13.05747 
1 1 1    2   -2   42 o   31.755   8.7027   12.319   6.5223   11.734   8.5696   13.125   10.055   31.648   10.301   33.569   11.170 -1.920948 15.19525 
1 1 1    2   -2   43 o   62.090   6.8457   45.761   9.5825   34.622   12.724   60.354   14.565   52.518   10.925   70.512   9.2317 -17.99474 14.30341 
1 1 1    2   -2   44 o   46.039   8.1456   25.954   8.2826   27.578   11.545   24.231   11.890   46.482   11.006   43.395   11.691 3.087582 16.05610 
1 1 1    2   -2   45 o   58.276   7.4866   41.089   9.7708   33.420   14.002   48.368   13.641   50.408   12.241   62.168   9.9036 -11.76082 15.74537 
1 1 1    2   -2   46 o   40.715   12.191   21.824   12.266   21.824   12.266   0.0000   0.0000   40.715   12.191  ?   ?  0.000000 12.19085 
1 1 1    2   -2   47 o   27.649   10.649   7.5263   9.5271   7.5263   9.5271   0.0000   0.0000   27.649   10.649  ?   ?  0.000000 10.64884 
1 1 1    2   -2   48 o   22.389   8.9665   3.8432   6.9864   12.077   10.394  -2.9419   9.4358   31.488   11.311   20.782   9.3699 10.70597 14.68806 
1 1 1    2   -2   49 o   38.861   9.8693   19.941   8.8074   26.222   12.193   13.090   12.735   43.577   11.882   32.942   12.401 10.63476 17.17403 
1 1 1    2   -1    0 o  1055.83   34.630 12903.42  837.054   0.0000   0.0000 12903.42  837.054  ?   ?   1055.83   34.630 0.000000 34.62954 
1 1 1    2   -1    2 o  156.602   6.4747  281.669   23.194  259.498   32.713  304.082   32.891  150.111   9.5558  162.590   8.8578 -12.47952 13.02968 
1 1 1    2   -1    3 o  345.501   9.2872  1370.11   73.492  1444.64  103.746  1295.03  104.122  354.573   12.784  335.630   13.561 18.94293 18.63669 
1 1 1    2   -1    4 o  965.867   22.164 10731.56  490.751 11200.36  693.880 10262.38  694.172  984.631   30.778  942.110   32.189 42.52100 44.53569 
1 1 1    2   -1    5 o  301.828   8.3184  1045.53   57.502  1052.03   81.164  1038.98   81.478  302.578   11.723  300.685   11.844 1.892883 16.66443 
1 1 1    2   -1    6 o  867.167   19.968  8644.49  396.951  9012.37  561.219  8276.20  561.529  883.807   27.734  846.648   28.974 37.15857 40.10834 
1 1 1    2   -1    7 o  1164.13   26.491 15613.13  706.968 15330.86  999.705 15895.52  999.902  1149.86   37.977  1171.10   37.292 -21.24512 53.22572 
1 1 1    2   -1    8 o  519.818   12.552  3100.86  149.571  3064.65  211.553  3137.05  211.499  516.151   17.906  522.243   17.691 -6.091064 25.17174 
1 1 1    2   -1    9 o  896.487   29.317  9287.25  601.705  9287.25  601.705   0.0000   0.0000  896.487   29.317  ?   ?  0.000000 29.31736 
1 1 1    2   -1   10 o  145.961   8.3561  245.162   27.843  245.162   27.843   0.0000   0.0000  145.961   8.3561  ?   ?  0.000000 8.356096 
1 1 1    2   -1   11 o  1120.35   25.604 14496.46  657.609 14557.50  930.110 14435.45  929.888  1117.89   36.342  1113.11   36.490 4.773438 51.50078 
1 1 1    2   -1   12 o  569.928   13.638  3732.87  178.189  3631.26  252.139  3834.26  251.855  560.996   19.636  576.587   19.080 -15.59082 27.37931 
1 1 1    2   -1   13 o  889.156   20.531  9118.51  418.494  8781.66  591.990  9455.02  591.690  869.132   29.756  902.337   28.640 -33.20483 41.29972 
1 1 1    2   -1   14 o  465.540   16.344  2496.07  174.160  2496.07  174.160   0.0000   0.0000  465.540   16.344  ?   ?  0.000000 16.34429 
1 1 1    2   -1   15 o  1066.43   34.812 13218.89  849.909   0.0000   0.0000 13218.89  849.909  ?   ?   1066.43   34.812 0.000000 34.81172 
1 1 1    2   -1   16 o  491.163   17.049  2775.24  191.679   0.0000   0.0000  2775.24  191.679  ?   ?   491.163   17.049 0.000000 17.04943 
1 1 1    2   -1   17 o  650.461   15.333  4857.70  228.645  4784.94  323.431  4930.39  323.273  644.647   21.918  654.427   21.578 -9.780334 30.75671 
1 1 1    2   -1   18 o  728.854   17.003  6100.87  284.092  5851.78  401.787  6349.91  401.747  712.642   24.631  742.540   23.631 -29.89807 34.13375 
1 1 1    2   -1   19 o  458.039   11.355  2406.97  119.230  2363.77  168.607  2450.17  168.625  453.406   16.248  461.653   15.957 -8.247559 22.77336 
1 1 1    2   -1   20 o  607.209   14.427  4233.04  200.830  4217.33  283.983  4248.77  284.049  605.236   20.497  607.500   20.425 -2.263489 28.93656 
1 1 1    2   -1   21 o  1020.52   23.371 11995.76  546.769 11935.74  773.184 12055.81  773.314  1014.90   33.277  1020.05   33.114 -5.151123 46.94582 
1 1 1    2   -1   22 o  419.861   10.623  2024.34  102.164  1909.21  144.377  2139.80  144.587  407.307   15.491  431.324   14.644 -24.01697 21.31672 
1 1 1    2   -1   23 o  938.585   30.831 10236.34  662.472 10236.34  662.472   0.0000   0.0000  938.585   30.831  ?   ?  0.000000 30.83077 
1 1 1    2   -1   24 o  780.341   25.918  7069.56  463.003  7069.56  463.003   0.0000   0.0000  780.341   25.918  ?   ?  0.000000 25.91813 
1 1 1    2   -1   25 o  216.277   7.0259  537.321   34.788  526.162   49.090  548.580   49.307  213.772   10.045  218.304   9.8782 -4.532166 14.08845 
1 1 1    2   -1   26 o  499.510   12.253  2872.24  140.304  2849.38  198.303  2895.16  198.537  496.125   17.463  500.134   17.343 -4.008728 24.61132 
1 1 1    2   -1   27 o  313.002   8.6567  1126.74   62.056  1128.75   87.839  1124.74   87.681  312.751   12.275  312.194   12.275 0.5568237 17.35987 
1 1 1    2   -1   28 o  315.957   12.382  1153.29   89.509   0.0000   0.0000  1153.29   89.509  ?   ?   315.957   12.382 0.000000 12.38171 
1 1 1    2   -1   29 o  265.809   11.153  816.105   67.809   0.0000   0.0000  816.105   67.809  ?   ?   265.809   11.153 0.000000 11.15278 
1 1 1    2   -1   30 o  211.693   7.0153  515.642   33.998  529.268   48.074  502.010   48.086  214.086   9.8217  208.445   10.093 5.641113 14.08314 
1 1 1    2   -1   31 o  138.336   6.2017  220.342   19.617  208.931   28.040  231.284   27.456  134.334   9.1600  141.462   8.5056 -7.127655 12.50004 
1 1 1    2   -1   32 o  264.561   7.8535  806.707   47.578  799.148   67.189  814.308   67.382  262.577   11.188  265.080   11.113 -2.502655 15.76909 
1 1 1    2   -1   33 o  192.934   6.7698  428.843   29.896  483.067   42.257  374.508   42.301  204.388   9.0411  179.662   10.314 24.72667 13.71556 
1 1 1    2   -1   34 o   32.574   8.2055   12.714   6.1234   19.241   9.5207   8.1094   7.9969   40.024   10.313   28.257   9.9450 11.76707 14.32658 
1 1 1    2   -1   35 o  117.904   8.6310  161.427   23.167   0.0000   0.0000  161.427   23.167  ?   ?   117.904   8.6310 0.000000 8.631037 
1 1 1    2   -1   36 o  174.307   9.2913  352.873   36.993  352.873   36.993   0.0000   0.0000  174.307   9.2913  ?   ?  0.000000 9.291283 
1 1 1    2   -1   37 o  182.502   9.4576  387.604   39.433  387.604   39.433   0.0000   0.0000  182.502   9.4576  ?   ?  0.000000 9.457629 
1 1 1    2   -1   38 f  144.579   9.0362  243.913   29.800   0.0000   0.0000  243.913   29.800  ?   ?   144.579   9.0362 0.000000 9.036160 
1 1 1    2   -1   39 o  149.064   6.3406  257.422   21.618  244.988   30.304  270.305   30.847  144.568   9.1915  151.986   8.8922 -7.418747 12.78888 
1 1 1    2   -1   40 o   35.502   8.0364   15.280   6.3877   14.294   9.0353   16.266   9.0317   34.605   10.486   36.601   10.321 -1.996239 14.71287 
1 1 1    2   -1   41 o  106.688   9.2897  135.343   22.494   0.0000   0.0000  135.343   22.494  ?   ?   106.688   9.2897 0.000000 9.289709 
1 1 1    2   -1   42 o  109.775   6.1867  140.817   15.506  141.467   21.506  140.113   22.378  109.037   8.6754  108.315   9.0960 0.7215881 12.56981 
1 1 1    2   -1   43 f   17.106   7.6247  -2.1139   6.0553  -5.8358   9.2419   0.6857   8.0155   19.695   9.0316   21.719   9.2286 -2.023773 12.91264 
1 1 1    2   -1   44 o   82.210   6.6386   80.046   12.405   76.797   17.594   83.257   17.493   78.978   9.9368   82.555   9.4110 -3.577362 13.68607 
1 1 1    2   -1   45 o   33.700   9.1404   14.270   7.2386   3.1237   9.9915   26.583   10.501   25.239   10.486   45.653   10.282 -20.41395 14.68583 
1 1 1    2   -1   46 o   82.377   6.6166   80.960   12.390   73.683   17.836   87.748   17.225   76.392   10.459   84.395   9.0441 -8.002937 13.82691 
1 1 1    2   -1   47 o   37.357   9.1955   17.885   7.8211   32.027   11.921   7.1965   10.363   49.445   10.818   27.991   11.013 21.45400 15.43766 
1 1 1    2   -1   48 o   43.708   11.411   25.858   11.555   25.858   11.555   0.0000   0.0000   43.708   11.411  ?   ?  0.000000 11.41127 
1 1 1    2   -1   49 o   28.658   9.5961   10.181   7.4190   4.8466   10.967   14.682   10.074   26.540   11.003   33.568   11.181 -7.028801 15.68665 
1 1 1    2    0    3 o  263.870   8.0174  799.199   48.442  834.436   68.355  763.648   68.659  269.464   11.089  257.724   11.651 11.73987 16.08487 
1 1 1    2    0    4 o  1411.24   32.047 23000.03  1036.78 22117.20  1465.90 23883.64  1466.55  1377.48   46.488  1432.37   44.717 -54.89465 64.50418 
1 1 1    2    0    5 o  1188.42   27.048 16275.22  736.885 15897.74  1041.81 16653.15  1042.42  1170.61   38.876  1198.45   37.990 -27.84009 54.35594 
1 1 1    2    0    6 o  1132.05   25.782 14760.75  669.094 14497.90  945.965 15023.91  946.520  1118.49   36.944  1138.84   36.302 -20.34387 51.79413 
1 1 1    2    0    7 o  1602.30   36.325 29711.26  1334.30 28910.65  1886.76 30512.23  1887.19  1571.64   52.442  1615.51   51.021 -43.87939 73.16612 
1 1 1    2    0    8 f  512.389   12.396  3012.76  145.604  2922.03  205.836  3103.62  205.995  503.994   17.844  519.489   17.322 -15.49524 24.86830 
1 1 1    2    0    9 o  1179.46   38.300 16154.40  1034.21 16154.40  1034.21   0.0000   0.0000  1179.46   38.300  ?   ?  0.000000 38.30008 
1 1 1    2    0   10 o  566.634   13.537  3686.64  175.848  3672.33  248.776  3700.94  248.596  564.707   19.245  566.917   19.156 -2.210205 27.15362 
1 1 1    2    0   11 o  864.645   28.407  8658.09  562.311  8658.09  562.311   0.0000   0.0000  864.645   28.407  ?   ?  0.000000 28.40726 
1 1 1    2    0   12 o  504.169   17.441  2929.42  201.272  2929.42  201.272   0.0000   0.0000  504.169   17.441  ?   ?  0.000000 17.44062 
1 1 1    2    0   13 o  827.489   27.325  7943.28  517.641  7943.28  517.641   0.0000   0.0000  827.489   27.325  ?   ?  0.000000 27.32523 
1 1 1    2    0   14 o  675.391   15.882  5246.02  245.896  5061.85  347.945  5429.77  347.555  661.839   22.968  685.692   22.139 -23.85254 31.90088 
1 1 1    2    0   15 o  143.025   8.3659  235.448   27.310   0.0000   0.0000  235.448   27.310  ?   ?   143.025   8.3659 0.000000 8.365914 
1 1 1    2    0   16 o  1025.19   33.401 12171.27  783.937   0.0000   0.0000 12171.27  783.937  ?   ?   1025.19   33.401 0.000000 33.40097 
1 1 1    2    0   17 f  278.866   11.269  893.618   71.891   0.0000   0.0000  893.618   71.891  ?   ?   278.866   11.269 0.000000 11.26880 
1 1 1    2    0   18 o  954.750   21.894 10481.84  479.204 10626.65  677.764 10337.10  677.629  959.327   30.859  946.057   31.288 13.27045 43.94519 
1 1 1    2    0   19 o  1309.84   29.765 19788.25  893.752 19821.23  1263.97 19755.28  1263.94  1306.16   42.268  1303.95   42.339 2.206543 59.82659 
1 1 1    2    0   20 o  517.229   12.557  3070.23  148.886  3006.79  210.531  3133.70  210.582  511.212   17.993  521.942   17.625 -10.72964 25.18663 
1 1 1    2    0   21 o  697.587   16.344  5591.19  261.375  5396.38  369.590  5786.11  369.689  684.039   23.604  708.482   22.792 -24.44324 32.81188 
1 1 1    2    0   22 o  597.591   14.237  4102.28  195.043  4182.35  275.802  4022.18  275.862  602.428   19.998  590.702   20.402 11.72601 28.56896 
1 1 1    2    0   23 o  1233.66   28.209 17631.36  797.793 17219.36  1128.20 18043.41  1128.29  1211.63   40.676  1240.97   39.712 -29.34229 56.84676 
1 1 1    2    0   24 o  379.529   13.972  1658.97  121.354  1658.97  121.354   0.0000   0.0000  379.529   13.972  ?   ?  0.000000 13.97182 
1 1 1    2    0   25 o  338.477   12.890  1320.08   99.832  1320.08   99.832   0.0000   0.0000  338.477   12.890  ?   ?  0.000000 12.88953 
1 1 1    2    0   26 o  571.556   13.749  3764.79  180.143  3723.07  254.662  3806.59  254.859  566.459   19.641  572.857   19.435 -6.398010 27.63099 
1 1 1    2    0   27 o  222.087   7.1090  566.922   36.147  561.967   51.046  571.906   51.192  220.799   10.112  222.754   10.051 -1.955490 14.25709 
1 1 1    2    0   28 o  164.994   6.3326  313.017   23.908  329.130   33.609  296.509   34.017  168.964   8.7062  160.281   9.2979 8.682999 12.73767 
1 1 1    2    0   29 o  261.698   7.7742  787.969   46.588  789.477   65.831  786.455   65.939  261.456   11.008  260.947   11.048 0.5089111 15.59579 
1 1 1    2    0   30 o  396.277   14.597  1823.81  132.380   0.0000   0.0000  1823.81  132.380  ?   ?   396.277   14.597 0.000000 14.59716 
1 1 1    2    0   31 o  210.625   6.9967  510.689   33.736  518.880   47.720  502.504   47.701  211.866   9.8521  208.460   10.011 3.405991 14.04572 
1 1 1    2    0   32 o  186.099   6.6568  398.798   28.354  408.334   40.030  389.196   40.167  187.904   9.3220  183.389   9.5875 4.514557 13.37238 
1 1 1    2    0   33 o  175.337   6.5321  354.139   26.210  370.717   37.062  337.552   37.072  178.996   9.0615  170.698   9.5112 8.298340 13.13669 
1 1 1    2    0   34 o   73.880   6.1814   63.219   10.373   80.580   14.870   46.760   14.478   83.240   7.8864   62.743   10.432 20.49696 13.07754 
1 1 1    2    0   35 f  252.764   10.915  742.815   63.098  742.815   63.098   0.0000   0.0000  252.764   10.915  ?   ?  0.000000 10.91501 
1 1 1    2    0   36 o  197.191   6.8680  448.776   30.999  462.227   43.771  435.240   43.909  199.482   9.5996  193.467   9.9336 6.015472 13.81413 
1 1 1    2    0   38 o  142.569   8.7955  236.990   28.606  236.990   28.606   0.0000   0.0000  142.569   8.7955  ?   ?  0.000000 8.795485 
1 1 1    2    0   39 o   84.965   6.0107   83.822   11.632   86.723   16.174   80.713   16.741   85.939   8.3135   82.716   8.9720 3.223114 12.23157 
1 1 1    2    0   40 o   88.060   6.0243   90.215   12.088   95.987   17.104   84.455   17.087   90.247   8.3623   84.429   8.9649 5.817986 12.25964 
1 1 1    2    0   41 o  182.608   6.8242  389.006   28.517  371.264   39.773  407.776   40.910  176.723   9.8563  185.361   9.6607 -8.637863 13.80134 
1 1 1    2    0   42 o  103.373   9.1692  127.782   21.504   0.0000   0.0000  127.782   21.504  ?   ?   103.373   9.1692 0.000000 9.169204 
1 1 1    2    0   43 o   53.572   7.1847   34.314   8.6014   26.805   12.329   41.435   12.006   45.922   11.684   58.218   9.3094 -12.29589 14.93960 
1 1 1    2    0   44 o   45.314   8.5249   25.287   8.5307   43.972   12.314   8.0478   11.829   59.780   9.2873   30.215   11.802 29.56422 15.01813 
1 1 1    2    0   45 o   31.917   9.4212   12.691   7.3670   6.5126   10.744   18.173   10.121   28.164   11.172   37.697   11.020 -9.533360 15.69232 
1 1 1    2    0   46 o  119.653   6.5742  170.176   17.964  151.069   25.243  189.780   25.569  110.075   10.117  124.458   9.0230 -14.38258 13.55577 
1 1 1    2    0   47 o   24.065   8.8706   6.0254   6.4506  -4.7923   8.8724   18.155   9.3951   19.354   8.8653   37.291   10.530 -17.93774 13.76511 
1 1 1    2    0   48 o   27.440   9.5170   8.9655   7.3077   8.8840   10.806   9.0341   9.9197   29.248   11.321   28.858   10.926 0.3900471 15.73360 
1 1 1    2    0   49 o   69.148   10.925   63.014   16.744   63.014   16.744   0.0000   0.0000   69.148   10.925  ?   ?  0.000000 10.92527 
1 1 1    2    1    3 o  144.715   9.2591  241.180   30.556   0.0000   0.0000  241.180   30.556  ?   ?   144.715   9.2591 0.000000 9.259085 
1 1 1    2    1    4 o  254.265   11.179  743.152   65.000   0.0000   0.0000  743.152   65.000  ?   ?   254.265   11.179 0.000000 11.17874 
1 1 1    2    1    5 f  180.909   6.5479  375.747   27.111  383.528   38.026  367.702   38.663  182.639   9.1109  178.799   9.4664 3.840149 13.13856 
1 1 1    2    1    6 o  379.677   9.8267  1654.60   85.459  1717.31  120.450  1591.04  121.268  386.569   13.613  372.021   14.246 14.54794 19.70422 
1 1 1    2    1    7 o  950.499   21.811 10391.51  475.255 10730.49  671.713 10051.72  672.513  963.829   30.439  932.559   31.503 31.26953 43.80589 
1 1 1    2    1    8 o  1524.18   34.583 26866.65  1208.38 26895.93  1708.62 26837.36  1709.19  1517.39   49.184  1515.69   49.256 1.696289 69.60760 
1 1 1    2    1    9 o  1616.52   36.718 30288.20  1360.67 30088.55  1924.21 30487.88  1924.35  1601.14   52.494  1611.99   52.143 -10.85144 73.99003 
1 1 1    2    1   10 o  1431.72   32.575 23736.49  1069.16 23068.22  1512.06 24404.66  1511.96  1402.95   47.081  1443.95   45.734 -41.00098 65.63676 
1 1 1    2    1   11 o  333.904   8.9016  1280.04   68.077  1272.38   96.365  1287.68   96.186  332.623   12.661  334.629   12.561 -2.006439 17.83459 
1 1 1    2    1   12 o  800.017   26.440  7416.31  484.251  7416.31  484.251   0.0000   0.0000  800.017   26.440  ?   ?  0.000000 26.44048 
1 1 1    2    1   13 o  725.561   24.139  6092.03  400.954  6092.03  400.954   0.0000   0.0000  725.561   24.139  ?   ?  0.000000 24.13939 
1 1 1    2    1   14 o  610.980   14.506  4290.49  203.183  4209.05  287.573  4371.67  287.115  603.934   20.802  615.587   20.374 -11.65302 29.11720 
1 1 1    2    1   15 o  913.237   29.914  9658.07  625.419   0.0000   0.0000  9658.07  625.419  ?   ?   913.237   29.914 0.000000 29.91401 
1 1 1    2    1   16 o  644.166   15.203  4765.17  224.507  4571.48  317.670  4958.46  317.333  629.910   22.033  656.194   21.123 -26.28424 30.52225 
1 1 1    2    1   17 o  1095.11   35.562 13880.47  891.585   0.0000   0.0000 13880.47  891.585  ?   ?   1095.11   35.562 0.000000 35.56158 
1 1 1    2    1   18 o  309.901   12.049  1103.54   85.437   0.0000   0.0000  1103.54   85.437  ?   ?   309.901   12.049 0.000000 12.04904 
1 1 1    2    1   19 o  1211.86   27.583 16924.20  766.293 16136.20  1083.73 17712.10  1083.67  1179.12   40.151  1236.11   38.288 -56.98584 55.48058 
1 1 1    2    1   20 o  566.242   13.567  3680.46  176.112  3619.05  249.074  3741.85  249.047  560.742   19.405  570.226   19.079 -9.484070 27.21325 
1 1 1    2    1   21 o  473.610   11.671  2574.22  126.716  2468.75  179.199  2679.71  179.209  463.186   16.905  482.668   16.219 -19.48184 23.42722 
1 1 1    2    1   22 o  468.842   11.584  2523.24  124.503  2516.90  176.090  2529.59  176.059  467.618   16.452  468.802   16.407 -1.184540 23.23516 
1 1 1    2    1   23 o  415.178   10.538  1980.06  100.217  2027.74  141.750  1932.40  141.708  419.719   14.755  409.678   15.115 10.04083 21.12256 
1 1 1    2    1   24 o  341.540   9.1356  1340.03   71.464  1351.98  101.065  1328.08  101.066  342.686   12.888  339.626   13.005 3.060150 18.30919 
1 1 1    2    1   25 o  543.559   13.146  3400.23  163.811  3272.56  231.594  3528.05  231.732  531.759   19.029  552.341   18.327 -20.58234 26.41899 
1 1 1    2    1   26 o  220.738   10.030  561.285   50.621  561.285   50.621   0.0000   0.0000  220.738   10.030  ?   ?  0.000000 10.02965 
1 1 1    2    1   27 o  561.005   19.317  3659.14  248.059  3659.14  248.059   0.0000   0.0000  561.005   19.317  ?   ?  0.000000 19.31687 
1 1 1    2    1   28 o  121.689   5.8984  170.379   16.405  182.155   23.115  158.428   23.287  125.634   8.0686  117.056   8.7411 8.578514 11.89573 
1 1 1    2    1   29 o  201.384   6.8157  466.430   31.420  475.994   44.320  456.767   44.551  203.115   9.5451  198.925   9.7995 4.189224 13.67985 
1 1 1    2    1   30 o  292.763   8.3019  987.026   55.661  990.170   78.576  983.859   78.858  292.550   11.740  291.596   11.821 0.9538574 16.66063 
1 1 1    2    1   31 o  522.167   18.365  3198.31  219.490   0.0000   0.0000  3198.31  219.490  ?   ?   522.167   18.365 0.000000 18.36468 
1 1 1    2    1   33 o  149.946   6.2482  259.008   21.431  256.942   30.261  261.086   30.354  148.963   8.9022  150.172   8.8566 -1.208359 12.55737 
1 1 1    2    1   34 o   68.442   6.1895   54.317   9.6063   42.544   13.770   65.478   13.408   59.783   10.427   74.955   7.9228 -15.17108 13.09514 
1 1 1    2    1   35 o  174.679   9.3061  353.909   37.131  353.909   37.131   0.0000   0.0000  174.679   9.3061  ?   ?  0.000000 9.306132 
1 1 1    2    1   36 o  209.032   7.0396  504.394   33.686  518.887   47.439  489.654   47.841  211.319   9.8194  205.156   10.204 6.163406 14.16147 
1 1 1    2    1   37 o   71.566   6.0881   59.438   9.8935   66.418   14.154   52.771   13.834   75.301   8.3392   66.827   9.2804 8.473900 12.47670 
1 1 1    2    1   38 o  256.609   11.096  772.539   65.122  772.539   65.122   0.0000   0.0000  256.609   11.096  ?   ?  0.000000 11.09646 
1 1 1    2    1   39 o  128.944   8.7344  194.697   25.666  194.697   25.666   0.0000   0.0000  128.944   8.7344  ?   ?  0.000000 8.734378 
1 1 1    2    1   40 o   47.196   7.5007   26.553   7.8441   20.577   10.405   34.419   11.938   40.949   10.895   53.191   10.161 -12.24146 14.89773 
1 1 1    2    1   41 o  117.988   6.2355  162.203   16.806  141.988   23.210  184.480   24.366  109.251   9.3574  124.980   8.5560 -15.72961 12.67939 
1 1 1    2    1   42 f   77.343   6.5765   70.319   11.550   88.471   16.723   53.764   15.971   86.110   8.5860   66.066   10.927 20.04414 13.89656 
1 1 1    2    1   43 f   58.191   10.415   42.010   13.384   0.0000   0.0000   42.010   13.384  ?   ?    58.191   10.415 0.000000 10.41548 
1 1 1    2    1   44 o   94.546   9.3701  108.874   20.042   0.0000   0.0000  108.874   20.042  ?   ?    94.546   9.3701 0.000000 9.370135 
1 1 1    2    1   45 o  107.683   6.4926  137.376   15.953  140.568   22.462  134.127   22.661  107.192   9.2306  104.448   9.5705 2.743546 13.29657 
1 1 1    2    1   46 o   42.551   8.7184   22.682   8.2184   18.809   11.912   26.200   11.353   38.171   12.119   44.855   11.101 -6.683113 16.43537 
1 1 1    2    1   47 o   33.075   9.4097   13.985   7.4738   14.389   11.032   13.642   10.160   33.926   11.697   33.059   11.230 0.8670273 16.21526 
1 1 1    2    1   48 o   24.691   9.4594   5.9539   7.4903   10.744   10.062   0.0002   11.218   30.314   11.095   24.145   10.586 6.168440 15.33499 
1 1 1    2    2    0 o  985.589   32.325 11231.82  729.364   0.0000   0.0000 11231.82  729.364  ?   ?   985.589   32.325 0.000000 32.32492 
1 1 1    2    2    1 f  612.880   20.988  4324.45  294.447   0.0000   0.0000  4324.45  294.447  ?   ?   612.880   20.988 0.000000 20.98817 
1 1 1    2    2    2 o  740.198   24.858  6315.66  421.203   0.0000   0.0000  6315.66  421.203  ?   ?   740.198   24.858 0.000000 24.85772 
1 1 1    2    2    3 o  662.680   22.554  5058.19  342.135   0.0000   0.0000  5058.19  342.135  ?   ?   662.680   22.554 0.000000 22.55422 
1 1 1    2    2    4 o  524.902   18.460  3169.89  221.787   0.0000   0.0000  3169.89  221.787  ?   ?   524.902   18.460 0.000000 18.46015 
1 1 1    2    2    5 o  569.037   19.629  3726.38  255.671   0.0000   0.0000  3726.38  255.671  ?   ?   569.037   19.629 0.000000 19.62876 
1 1 1    2    2    6 o  726.483   16.966  6062.25  282.559  5871.38  398.737  6254.78  400.465  713.742   24.405  736.810   23.740 -23.06805 34.04705 
1 1 1    2    2    7 o  373.278   9.6816  1599.28   82.777  1583.90  116.434  1614.99  117.706  371.225   13.705  374.855   13.720 -3.629944 19.39300 
1 1 1    2    2    8 o  1746.97   39.637 35402.56  1587.39 34817.42  2244.36 35988.27  2245.44  1720.73   56.974  1750.17   56.038 -29.44006 79.91463 
1 1 1    2    2    9 o  412.311   10.403  1951.63   98.249  1928.67  138.699  1974.74  139.193  409.550   14.797  414.430   14.674 -4.879913 20.83961 
1 1 1    2    2   10 o  905.531   20.828  9439.74  432.364  9741.20  611.408  9138.19  611.503  917.536   29.104  888.372   30.070 29.16412 41.84805 
1 1 1    2    2   11 o  833.519   27.441  8045.50  523.627  8045.50  523.627   0.0000   0.0000  833.519   27.441  ?   ?  0.000000 27.44099 
1 1 1    2    2   12 o  475.152   11.670  2592.86  127.121  2591.10  179.945  2594.62  179.608  474.235   16.577  474.563   16.535 -0.3283691 23.41379 
1 1 1    2    2   13 f  1223.19   40.128 17564.88  1123.71 17564.88  1123.71   0.0000   0.0000  1223.19   40.128  ?   ?  0.000000 40.12828 
1 1 1    2    2   15 o  744.291   17.347  6368.63  295.990  6158.81  418.829  6577.98  418.357  730.330   25.053  754.983   24.203 -24.65375 34.83466 
1 1 1    2    2   16 o  919.958   21.147  9734.71  445.988  9481.74  630.908  9987.39  630.538  905.738   30.429  929.802   29.619 -24.06384 42.46414 
1 1 1    2    2   17 o  166.034   6.2043  316.505   23.573  300.931   33.428  331.914   33.249  161.734   9.0520  169.911   8.5636 -8.176804 12.46086 
1 1 1    2    2   18 o  456.948   11.321  2395.37  118.587  2344.71  167.797  2445.91  167.616  451.597   16.235  461.283   15.874 -9.685150 22.70591 
1 1 1    2    2   19 o  117.097   8.0715  157.987   21.535   0.0000   0.0000  157.987   21.535  ?   ?   117.097   8.0715 0.000000 8.071506 
1 1 1    2    2   20 o  1121.70   36.466 14589.64  936.444   0.0000   0.0000 14589.64  936.444  ?   ?   1121.70   36.466 0.000000 36.46555 
1 1 1    2    2   21 o  324.381   8.7936  1207.84   65.331  1177.10   92.454  1238.50   92.331  319.974   12.629  328.252   12.292 -8.277466 17.62306 
1 1 1    2    2   22 o  612.428   14.549  4309.27  204.265  4321.62  288.929  4296.93  288.819  612.236   20.615  610.474   20.667 1.761963 29.19138 
1 1 1    2    2   23 o  537.139   12.987  3314.95  159.922  3391.43  226.208  3238.54  226.120  542.374   18.219  529.921   18.643 12.45300 26.06684 
1 1 1    2    2   24 o  509.309   12.426  2981.81  145.084  2988.20  205.194  2975.43  205.165  508.818   17.618  507.721   17.654 1.097198 24.94108 
1 1 1    2    2   25 o  219.865   7.0497  555.321   35.487  588.834   50.202  521.851   50.170  226.192   9.7041  212.854   10.312 13.33775 14.16034 
1 1 1    2    2   26 o  431.035   10.881  2138.44  107.429  2113.82  151.881  2163.09  151.975  427.629   15.519  432.631   15.348 -5.001526 21.82627 
1 1 1    2    2   27 o  114.297   8.2505  150.881   21.472  150.881   21.472   0.0000   0.0000  114.297   8.2505  ?   ?  0.000000 8.250490 
1 1 1    2    2   28 o  234.079   10.333  632.109   55.313  632.109   55.313   0.0000   0.0000  234.079   10.333  ?   ?  0.000000 10.33319 
1 1 1    2    2   29 o  170.320   6.3898  333.635   24.905  331.704   35.115  335.590   35.328  169.535   9.0681  170.528   9.0695 -0.9927673 12.82525 
1 1 1    2    2   30 o  363.960   9.6096  1527.43   80.109  1500.24  113.098  1554.81  113.485  359.590   13.745  366.144   13.544 -6.554047 19.29664 
1 1 1    2    2   31 o  151.102   6.2124  262.814   21.473  260.636   30.353  264.996   30.383  150.146   8.8578  151.410   8.7911 -1.264587 12.47978 
1 1 1    2    2   32 o  404.897   14.922  1913.36  138.267   0.0000   0.0000  1913.36  138.267  ?   ?   404.897   14.922 0.000000 14.92174 
1 1 1    2    2   33 o   62.114   8.7734   45.373   12.145   0.0000   0.0000   45.373   12.145  ?   ?    62.114   8.7734 0.000000 8.773384 
1 1 1    2    2   34 o  216.061   10.080  541.283   49.788  541.283   49.788   0.0000   0.0000  216.061   10.080  ?   ?  0.000000 10.07975 
1 1 1    2    2   35 o  100.531   5.9341  116.677   13.615   99.864   19.190  133.717   19.320   92.487   9.1718  107.368   7.9046 -14.88113 12.10805 
1 1 1    2    2   37 o  173.240   6.5840  346.672   26.100  362.083   36.693  330.889   37.134  176.444   9.1022  168.498   9.6539 7.945999 13.26827 
1 1 1    2    2   38 o  199.633   6.9545  461.333   31.778  452.092   44.700  470.776   45.187  196.615   9.9496  200.685   9.8522 -4.069916 14.00212 
1 1 1    2    2   39 o   52.964   9.6505   33.801   11.286   33.801   11.286   0.0000   0.0000   52.964   9.6505  ?   ?  0.000000 9.650514 
1 1 1    2    2   40 o  105.436   8.5939  130.975   20.592  130.975   20.592   0.0000   0.0000  105.436   8.5939  ?   ?  0.000000 8.593934 
1 1 1    2    2   41 o   20.737   9.1950  -2.5831   8.6904  -2.5831   8.6904   0.0000   0.0000   20.737   9.1950  ?   ?  0.000000 9.194952 
1 1 1    2    2   42 o  124.860   6.3941  182.323   18.241  181.907   25.699  182.746   25.896  123.449   9.1459  123.707   9.1972 -0.2584229 12.97062 
1 1 1    2    2   43 o   61.679   7.0481   45.264   9.7871   49.591   13.986   41.112   13.700   63.526   9.9288   57.377   10.812 6.149128 14.67947 
1 1 1    2    2   44 o   84.345   9.5139   87.007   18.075   0.0000   0.0000   87.007   18.075  ?   ?    84.345   9.5139 0.000000 9.513927 
1 1 1    2    2   45 o   54.984   10.868   38.604   13.213   0.0000   0.0000   38.604   13.213  ?   ?    54.984   10.868 0.000000 10.86771 
1 1 1    2    2   46 o   25.507   9.1689   7.0296   6.8310   17.243   10.134  -1.4769   9.2481   36.656   11.104   21.622   9.5410 15.03346 14.64014 
1 1 1    2    2   47 o  119.050   6.8000  169.985   18.481  173.267   25.498  166.353   26.825  117.740   9.5281  114.541   10.327 3.199661 14.05082 
1 1 1    2    2   48 o   19.195   8.2451   0.4109   6.5239   5.7206   7.8292 -11.6510   11.800   24.768   9.6225   20.020   9.5059 4.748156 13.52606 
1 1 1    2    3    0 o  641.790   15.297  4729.40  225.055  4646.69  318.588  4811.79  317.966  635.202   21.911  646.459   21.485 -11.25751 30.68764 
1 1 1    2    3    1 o  483.032   12.112  2678.94  134.016  2795.03  189.757  2563.41  189.299  493.009   16.814  472.047   17.523 20.96158 24.28564 
1 1 1    2    3    2 o  160.373   9.4462  296.017   34.575   0.0000   0.0000  296.017   34.575  ?   ?   160.373   9.4462 0.000000 9.446176 
1 1 1    2    3    3 o  704.552   23.778  5719.90  383.492   0.0000   0.0000  5719.90  383.492  ?   ?   704.552   23.778 0.000000 23.77757 
1 1 1    2    3    5 o  998.717   32.808 11535.28  750.121   0.0000   0.0000 11535.28  750.121  ?   ?   998.717   32.808 0.000000 32.80798 
1 1 1    2    3    6 o  1438.59   46.804 24126.09  1541.49   0.0000   0.0000 24126.09  1541.49  ?   ?   1438.59   46.804 0.000000 46.80415 
1 1 1    2    3    7 o  1686.86   38.176 32962.71  1476.26 31959.60  2086.33 33968.55  2089.18  1650.67   55.212  1702.94   53.582 -52.26563 76.93771 
1 1 1    2    3    8 o  726.311   16.961  6060.49  282.406  6117.02  398.339  6003.35  400.433  728.489   23.885  721.621   24.240 6.867859 34.03042 
1 1 1    2    3    9 o  1617.02   36.768 30334.50  1362.98 30299.03  1926.88 30370.01  1928.20  1605.38   52.428  1607.28   52.401 -1.901611 74.12556 
1 1 1    2    3   10 o  217.231   9.7235  542.518   48.299  542.518   48.299   0.0000   0.0000  217.231   9.7235  ?   ?  0.000000 9.723477 
1 1 1    2    3   11 o  829.298   19.185  7921.22  364.738  7899.98  515.758  7942.46  515.877  825.715   27.284  827.956   27.216 -2.241699 38.53784 
1 1 1    2    3   12 o  600.856   14.286  4150.57  196.786  4032.42  278.401  4268.55  278.193  590.942   20.582  608.146   19.982 -17.20313 28.68598 
1 1 1    2    3   13 o  394.006   14.266  1786.84  128.644   0.0000   0.0000  1786.84  128.644  ?   ?   394.006   14.266 0.000000 14.26614 
1 1 1    2    3   14 o  1019.35   33.358 12081.30  778.461 12081.30  778.461   0.0000   0.0000  1019.35   33.358  ?   ?  0.000000 33.35805 
1 1 1    2    3   15 o  107.003   7.9174  132.031   19.284  132.031   19.284   0.0000   0.0000  107.003   7.9174  ?   ?  0.000000 7.917386 
1 1 1    2    3   16 o  349.654   9.2376  1403.22   73.981  1287.57  104.767  1518.23  104.483  334.646   13.685  363.514   12.557 -28.86780 18.57309 
1 1 1    2    3   17 o  567.920   13.589  3701.48  176.917  3654.37  250.342  3748.47  250.057  563.605   19.405  570.852   19.135 -7.247314 27.25242 
1 1 1    2    3   18 o  738.323   17.198  6260.70  291.082  6212.90  411.772  6308.45  411.532  734.349   24.494  740.011   24.292 -5.662842 34.49706 
1 1 1    2    3   19 o  598.350   14.231  4109.78  195.204  4103.93  276.160  4115.61  275.961  597.141   20.203  597.996   20.159 -0.8551636 28.54018 
1 1 1    2    3   20 o  668.191   22.311  5144.03  341.276   0.0000   0.0000  5144.03  341.276  ?   ?   668.191   22.311 0.000000 22.31084 
1 1 1    2    3   21 o  1284.34   41.815 19241.89  1229.51   0.0000   0.0000 19241.89  1229.51  ?   ?   1284.34   41.815 0.000000 41.81506 
1 1 1    2    3   22 o  760.477   17.714  6652.95  308.813  6497.38  436.802  6808.41  436.652  749.671   25.453  767.577   24.848 -17.90643 35.57084 
1 1 1    2    3   23 o   60.439   5.8379   42.281   7.9881   39.752   11.308   44.801   11.285   58.214   8.7436   61.958   8.1424 -3.744671 11.94779 
1 1 1    2    3   24 o  403.749   10.321  1873.60   95.452  1932.86  135.009  1814.36  134.970  409.567   14.402  396.728   14.867 12.83844 20.69850 
1 1 1    2    3   25 o  254.078   7.5957  741.672   44.192  700.876   62.477  782.519   62.517  246.656   11.077  260.720   10.481 -14.06331 15.25013 
1 1 1    2    3   26 o  969.604   22.496 10943.37  500.040 10743.87  707.106 11142.94  707.220  952.407   32.434  970.528   31.830 -18.12085 45.44325 
1 1 1    2    3   27 o  180.488   6.4981  374.453   26.843  352.219   37.893  396.848   38.030  174.751   9.4945  185.582   8.9656 -10.83044 13.05859 
1 1 1    2    3   28 o  233.647   10.323  629.828   55.154  629.828   55.154   0.0000   0.0000  233.647   10.323  ?   ?  0.000000 10.32267 
1 1 1    2    3   29 o   98.791   8.1509  112.992   18.296  112.992   18.296   0.0000   0.0000   98.791   8.1509  ?   ?  0.000000 8.150916 
1 1 1    2    3   30 o  256.401   7.6774  756.812   45.076  745.547   63.587  768.192   63.908  253.917   10.950  257.774   10.839 -3.856750 15.40701 
1 1 1    2    3   31 o   67.998   5.8402   53.508   9.0156   48.480   12.670   58.666   12.831   64.274   8.8324   70.940   8.0311 -6.666252 11.93773 
1 1 1    2    3   32 o  183.863   6.6301  389.292   27.900  421.183   39.416  357.271   39.496  190.885   9.0331  175.627   9.8494 15.25807 13.36438 
1 1 1    2    3   34 o  184.299   9.5184  393.669   40.078   0.0000   0.0000  393.669   40.078  ?   ?   184.299   9.5184 0.000000 9.518352 
1 1 1    2    3   35 o   55.181   9.1790   36.135   11.204   0.0000   0.0000   36.135   11.204  ?   ?    55.181   9.1790 0.000000 9.178959 
1 1 1    2    3   36 o   93.409   5.9868  100.853   12.752   75.871   17.796  127.219   18.283   80.302   9.8751  104.703   7.6702 -24.40092 12.50395 
1 1 1    2    3   37 o   72.867   8.7013   62.386   14.248   62.386   14.248   0.0000   0.0000   72.867   8.7013  ?   ?  0.000000 8.701271 
1 1 1    2    3   38 o  154.412   6.4398  275.856   22.746  279.824   31.785  271.692   32.563  154.844   8.9930  152.456   9.3624 2.388245 12.98182 
1 1 1    2    3   39 o  209.834   7.1584  511.381   34.384  484.248   48.190  539.521   49.075  202.712   10.405  214.204   10.022 -11.49199 14.44612 
1 1 1    2    3   40 o  109.398   9.0536  141.411   22.502   0.0000   0.0000  141.411   22.502  ?   ?   109.398   9.0536 0.000000 9.053555 
1 1 1    2    3   41 o   96.759   9.1615  111.497   20.079  111.497   20.079   0.0000   0.0000   96.759   9.1615  ?   ?  0.000000 9.161483 
1 1 1    2    3   42 o   90.157   9.2294   97.542   18.806   97.542   18.806   0.0000   0.0000   90.157   9.2294  ?   ?  0.000000 9.229414 
1 1 1    2    3   43 o   36.165   9.0298   16.226   7.4629   25.922   10.906   7.6897   10.234   45.370   10.667   28.958   11.066 16.41144 15.37024 
1 1 1    2    3   44 o   70.259   6.8180   58.727   10.844   62.374   15.421   55.159   15.251   71.157   9.7064   66.550   10.331 4.607231 14.17553 
1 1 1    2    3   45 o   68.452   7.3207   56.318   11.310   50.593   15.949   62.108   16.040   62.794   11.503   70.459   10.229 -7.664852 15.39336 
1 1 1    2    3   46 o   32.813   12.373   11.657   12.692   0.0000   0.0000   11.657   12.692  ?   ?    32.813   12.373 0.000000 12.37346 
1 1 1    2    3   47 o   41.004   9.4709   21.617   8.7232   23.284   10.672   18.262   15.143   41.975   10.970   37.800   13.643 4.174217 17.50678 
1 1 1    2    3   48 o   83.180   7.2429   84.183   13.674   78.057   17.791   93.023   21.372   77.939   10.202   84.115   11.375 -6.175812 15.27962 
1 1 1    2    4    0 o  393.056   10.268  1773.43   92.440  1756.14  130.345  1790.93  131.120  390.843   14.573  394.706   14.516 -3.862701 20.56892 
1 1 1    2    4    1 o  474.279   11.882  2582.63  129.084  2582.63  129.084   0.0000   0.0000  474.279   11.882  ?   ?  0.000000 11.88178 
1 1 1    2    4    2 o  1169.43   26.723 15758.14  716.393 16026.80  1013.80 15490.18  1012.47  1175.72   37.662  1155.64   38.270 20.08484 53.69403 
1 1 1    2    4    3 o  773.380   25.771  6896.92  456.259   0.0000   0.0000  6896.92  456.259  ?   ?   773.380   25.771 0.000000 25.77068 
1 1 1    2    4    4 o  270.029   11.720  838.190   72.379   0.0000   0.0000  838.190   72.379  ?   ?   270.029   11.720 0.000000 11.72032 
1 1 1    2    4    5 o  1532.85   49.974 27453.57  1753.73   0.0000   0.0000 27453.57  1753.73  ?   ?   1532.85   49.974 0.000000 49.97431 
1 1 1    2    4    6 o  1990.25   65.328 46868.26  2976.57   0.0000   0.0000 46868.26  2976.57  ?   ?   1990.25   65.328 0.000000 65.32788 
1 1 1    2    4    7 o  928.324   30.572  9959.02  649.732   0.0000   0.0000  9959.02  649.732  ?   ?   928.324   30.572 0.000000 30.57232 
1 1 1    2    4    8 o  1068.33   34.924 13229.90  854.182   0.0000   0.0000 13229.90  854.182  ?   ?   1068.33   34.924 0.000000 34.92443 
1 1 1    2    4    9 o  261.400   10.695  785.385   63.956  785.385   63.956   0.0000   0.0000  261.400   10.695  ?   ?  0.000000 10.69541 
1 1 1    2    4   10 o  393.817   10.091  1780.95   91.030  1818.39  128.084  1742.74  129.399  397.597   14.075  389.183   14.529 8.414154 20.22852 
1 1 1    2    4   11 o  1045.57   23.946 12630.68  573.967 12027.20  811.385 13235.13  812.041  1015.21   34.916  1065.89   33.274 -50.67908 48.23109 
1 1 1    2    4   12 o  683.927   22.853  5408.65  357.797   0.0000   0.0000  5408.65  357.797  ?   ?   683.927   22.853 0.000000 22.85273 
1 1 1    2    4   13 o  264.620   7.6943  803.944   46.626  812.919   66.066  795.037   65.814  265.879   10.862  262.927   10.943 2.951904 15.41853 
1 1 1    2    4   14 o  887.361   20.446  9066.97  415.917  9229.21  588.387  8904.95  588.004  892.810   28.785  876.812   29.294 15.99774 41.07024 
1 1 1    2    4   15 o  261.913   7.6530  787.359   45.901  728.281   65.034  846.003   64.795  251.675   11.301  271.349   10.436 -19.67361 15.38222 
1 1 1    2    4   16 f  827.178   27.170  7892.14  514.513  7892.14  514.513   0.0000   0.0000  827.178   27.170  ?   ?  0.000000 27.16987 
1 1 1    2    4   17 o  222.297   7.0119  567.162   35.688  550.178   50.562  584.024   50.379  218.781   10.109  225.444   9.7711 -6.662949 14.05918 
1 1 1    2    4   18 o  468.444   11.556  2517.55  124.099  2397.84  175.627  2636.92  175.379  456.632   16.806  478.956   15.995 -22.32385 23.20119 
1 1 1    2    4   19 o  430.139   10.806  2123.91  106.472  2119.04  150.715  2128.76  150.433  429.319   15.338  430.309   15.274 -0.9903564 21.64619 
1 1 1    2    4   20 o  135.299   5.9089  210.288   18.283  180.081   25.887  240.352   25.825  124.969   9.0984  144.559   7.8221 -19.58957 11.99863 
1 1 1    2    4   21 o  1228.23   40.013 17584.50  1125.12   0.0000   0.0000 17584.50  1125.12  ?   ?   1228.23   40.013 0.000000 40.01298 
1 1 1    2    4   22 o  579.444   19.688  3871.06  261.142   0.0000   0.0000  3871.06  261.142  ?   ?   579.444   19.688 0.000000 19.68782 
1 1 1    2    4   23 o  561.201   13.492  3620.32  173.571  3577.36  245.504  3663.26  245.431  556.710   19.266  563.409   19.030 -6.699707 27.07937 
1 1 1    2    4   24 o   85.640   5.6662   84.490   11.062   94.941   15.592   73.899   15.696   90.643   7.5727   79.759   8.7266 10.88403 11.55418 
1 1 1    2    4   25 o  654.657   15.503  4943.03  232.664  4856.18  329.019  5029.90  329.054  646.402   22.236  658.033   21.844 -11.63110 31.17052 
1 1 1    2    4   26 o  275.611   7.9698  873.171   50.302  898.166   71.101  848.125   71.174  279.157   11.133  271.210   11.474 7.947479 15.98691 
1 1 1    2    4   27 o  188.894   6.6152  410.162   28.601  417.836   40.383  402.437   40.515  190.393   9.2802  186.819   9.4912 3.573990 13.27419 
1 1 1    2    4   28 f  525.531   12.824  3188.63  154.500  3121.90  218.382  3255.50  218.611  517.710   18.430  528.851   18.058 -11.14154 25.80246 
1 1 1    2    4   29 o   95.709   8.1099  106.091   17.626  106.091   17.626   0.0000   0.0000   95.709   8.1099  ?   ?  0.000000 8.109908 
1 1 1    2    4   30 o  307.800   12.180  1097.25   85.774  1097.25   85.774   0.0000   0.0000  307.800   12.180  ?   ?  0.000000 12.17998 
1 1 1    2    4   31 o  224.513   7.1965  580.425   36.991  627.052   52.208  533.420   52.420  232.918   9.7995  214.618   10.688 18.29973 14.50048 
1 1 1    2    4   32 o  198.612   9.6619  456.471   43.860  456.471   43.860   0.0000   0.0000  198.612   9.6619  ?   ?  0.000000 9.661931 
1 1 1    2    4   33 o  176.618   6.5546  359.353   26.493  374.154   37.352  344.369   37.582  179.813   9.0908  172.403   9.5463 7.409988 13.18237 
1 1 1    2    4   34 o  274.470   11.510  875.874   72.261   0.0000   0.0000  875.874   72.261  ?   ?   274.470   11.510 0.000000 11.51001 
1 1 1    2    4   35 o   65.196   8.8033   49.999   12.821   0.0000   0.0000   49.999   12.821  ?   ?    65.196   8.8033 0.000000 8.803277 
1 1 1    2    4   36 o  101.765   5.9624  119.631   13.849  104.147   19.475  135.469   19.697   94.412   9.1114  107.995   8.0130 -13.58321 12.13367 
1 1 1    2    4   37 o  150.784   6.3462  262.654   21.887  258.073   30.783  267.337   31.127  148.858   9.0636  151.532   9.0010 -2.674026 12.77374 
1 1 1    2    4   38 o  118.310   6.2354  162.068   16.852  145.569   23.374  179.926   24.318  111.428   9.2333  124.132   8.5987 -12.70352 12.61716 
1 1 1    2    4   39 o   45.432   7.3899   24.566   7.4324   20.444   9.9184   29.845   11.224   40.916   10.517   49.537   10.223 -8.621387 14.66707 
1 1 1    2    4   40 o  114.105   6.3291  151.502   16.491  167.079   23.358  136.020   23.286  119.108   8.6126  107.056   9.5896 12.05132 12.88944 
1 1 1    2    4   41 o   49.564   7.7579   29.430   8.5258   17.778   12.098   40.927   12.017   38.438   12.214   58.159   9.3287 -19.72166 15.36938 
1 1 1    2    4   42 o  118.777   9.2195  168.735   24.907  168.735   24.907   0.0000   0.0000  118.777   9.2195  ?   ?  0.000000 9.219531 
1 1 1    2    4   43 o  116.907   9.4574  165.106   25.130  165.106   25.130   0.0000   0.0000  116.907   9.4574  ?   ?  0.000000 9.457379 
1 1 1    2    4   44 o   72.887   7.1495   63.412   11.793   51.273   15.976   77.942   17.479   63.565   11.382   79.585   9.7864 -16.01928 15.01060 
1 1 1    2    4   45 o   32.358   9.4297   13.076   7.4210   10.631   9.2344   17.534   12.469   30.442   10.689   37.391   12.439 -6.949577 16.40060 
1 1 1    2    4   46 o   56.488   7.8453   38.996   9.8855   34.299   12.773   46.010   15.610   51.372   11.166   59.278   11.901 -7.906433 16.31882 
1 1 1    2    4   48 o   18.611   8.8710 -11.4745   10.478   0.0000   0.0000 -11.4745   10.478  ?   ?    18.611   8.8710 0.000000 8.870971 
1 1 1    2    5    0 o  116.404   5.8600  155.746   15.587  158.928   21.853  152.452   22.239  117.439   8.1680  114.983   8.4970 2.455414 11.78621 
1 1 1    2    5    1 o  749.732   17.525  6457.63  301.206  6261.48  425.366  6654.89  426.577  736.935   25.216  759.879   24.520 -22.94330 35.17211 
1 1 1    2    5    2 o  107.104   8.3368  132.350   20.308  132.350   20.308   0.0000   0.0000  107.104   8.3368  ?   ?  0.000000 8.336758 
1 1 1    2    5    3 o  735.704   24.619  6238.76  414.625  6238.76  414.625   0.0000   0.0000  735.704   24.619  ?   ?  0.000000 24.61873 
1 1 1    2    5    4 o  516.394   18.085  3067.67  213.760   0.0000   0.0000  3067.67  213.760  ?   ?   516.394   18.085 0.000000 18.08496 
1 1 1    2    5    5 o  671.241   22.714  5189.95  349.023   0.0000   0.0000  5189.95  349.023  ?   ?   671.241   22.714 0.000000 22.71444 
1 1 1    2    5    6 o  1590.89   51.894 29627.75  1890.06   0.0000   0.0000 29627.75  1890.06  ?   ?   1590.89   51.894 0.000000 51.89402 
1 1 1    2    5    7 f  1558.26   50.914 28449.23  1816.32   0.0000   0.0000 28449.23  1816.32  ?   ?   1558.26   50.914 0.000000 50.91386 
1 1 1    2    5    9 o  176.536   9.6355  358.633   38.847   0.0000   0.0000  358.633   38.847  ?   ?   176.536   9.6355 0.000000 9.635543 
1 1 1    2    5   10 o  225.555   10.349  585.171   53.372   0.0000   0.0000  585.171   53.372  ?   ?   225.555   10.349 0.000000 10.34948 
1 1 1    2    5   11 o  467.027   16.489  2513.01  176.260   0.0000   0.0000  2513.01  176.260  ?   ?   467.027   16.489 0.000000 16.48903 
1 1 1    2    5   12 o  890.856   20.560  9151.83  419.883  9029.71  593.442  9274.25  594.167  881.651   29.403  893.667   29.041 -12.01611 41.32685 
1 1 1    2    5   13 o  1834.71   42.062 39438.30  1769.14 40700.96  2501.87 38175.50  2502.01  1843.44   59.279  1782.61   61.317 60.83521 85.28645 
1 1 1    2    5   14 o  323.747   8.7589  1203.18   64.947  1194.52   91.849  1211.84   91.847  322.332   12.453  324.671   12.363 -2.338806 17.54789 
1 1 1    2    5   15 o  193.391   6.5695  429.331   29.083  441.618   41.181  417.105   41.078  196.005   9.1905  190.460   9.4376 5.545410 13.17320 
1 1 1    2    5   16 o  624.092   14.769  4471.07  211.301  4368.37  298.906  4573.65  298.742  616.038   21.197  630.423   20.699 -14.38550 29.62728 
1 1 1    2    5   17 o  484.986   16.879  2704.35  187.378  2704.35  187.378   0.0000   0.0000  484.986   16.879  ?   ?  0.000000 16.87923 
1 1 1    2    5   18 o  663.103   22.160  5062.82  336.388  5062.82  336.388   0.0000   0.0000  663.103   22.160  ?   ?  0.000000 22.16006 
1 1 1    2    5   19 o  165.064   6.2416  312.843   23.576  270.626   33.403  354.748   33.280  153.306   9.5520  175.683   8.2866 -22.37698 12.64547 
1 1 1    2    5   20 o  874.827   20.177  8803.63  404.655  8622.71  572.407  8984.38  572.132  863.692   28.951  881.792   28.340 -18.09985 40.51284 
1 1 1    2    5   21 o  200.385   6.7302  460.993   30.873  532.380   43.762  390.263   43.560  215.242   8.8881  184.126   10.362 31.11591 13.65144 
1 1 1    2    5   22 o  435.781   15.511  2186.26  154.712   0.0000   0.0000  2186.26  154.712  ?   ?   435.781   15.511 0.000000 15.51139 
1 1 1    2    5   23 o  598.179   20.298  4134.61  277.941   0.0000   0.0000  4134.61  277.941  ?   ?   598.179   20.298 0.000000 20.29796 
1 1 1    2    5   24 o  152.265   6.1385  266.399   21.383  239.302   30.237  293.506   30.243  144.065   9.2037  159.686   8.2900 -15.62109 12.38680 
1 1 1    2    5   25 o  806.942   18.826  7535.80  348.249  7145.56  492.454  7926.18  492.543  781.065   27.546  823.552   26.122 -42.48743 37.96231 
1 1 1    2    5   26 o  264.383   7.7855  803.487   47.135  815.839   66.613  791.102   66.706  266.040   10.946  261.943   11.134 4.096893 15.61325 
1 1 1    2    5   27 o  502.575   12.342  2912.47  142.190  2810.43  201.007  3014.68  201.166  491.783   17.859  509.595   17.245 -17.81201 24.82602 
1 1 1    2    5   28 o  181.923   6.5476  380.579   27.262  394.208   38.537  366.925   38.572  184.880   9.1207  178.308   9.4702 6.572296 13.14808 
1 1 1    2    5   29 o  188.565   9.4312  410.463   40.639  410.463   40.639   0.0000   0.0000  188.565   9.4312  ?   ?  0.000000 9.431194 
1 1 1    2    5   30 o  481.567   11.968  2681.57  132.123  2718.48  186.733  2644.56  186.967  482.499   16.908  475.749   17.171 6.750275 24.09850 
1 1 1    2    5   31 o  209.574   9.9026  508.022   47.441  508.022   47.441   0.0000   0.0000  209.574   9.9026  ?   ?  0.000000 9.902617 
1 1 1    2    5   32 o  215.623   10.051  538.295   49.544  538.295   49.544   0.0000   0.0000  215.623   10.051  ?   ?  0.000000 10.05057 
1 1 1    2    5   33 o  226.715   7.2808  592.457   37.791  569.174   53.321  615.957   53.570  221.535   10.529  230.570   10.160 -9.034927 14.63183 
1 1 1    2    5   34 o  222.512   7.2346  570.990   36.854  545.916   51.975  596.345   52.266  216.838   10.487  226.762   10.079 -9.924271 14.54551 
1 1 1    2    5   35 o  196.628   6.8904  446.053   31.011  446.514   43.783  445.590   43.930  196.089   9.7706  195.874   9.8145 0.2150726 13.84881 
1 1 1    2    5   36 o  115.474   8.6948  155.161   22.848   0.0000   0.0000  155.161   22.848  ?   ?   115.474   8.6948 0.000000 8.694805 
1 1 1    2    5   37 o  100.738   8.8843  118.638   20.307   0.0000   0.0000  118.638   20.307  ?   ?   100.738   8.8843 0.000000 8.884333 
1 1 1    2    5   38 o  161.391   6.5491  301.584   24.180  294.071   33.837  309.424   34.566  158.541   9.3516  162.655   9.3088 -4.114059 13.19497 
1 1 1    2    5   39 o  120.059   6.3786  167.388   17.493  159.743   24.906  174.830   24.574  116.390   9.4148  121.988   8.8476 -5.598679 12.91968 
1 1 1    2    5   40 o   21.855   8.6824   3.0785   6.4984   12.168   9.9121  -3.7733   8.6059   32.875   11.092   20.024   8.9951 12.85068 14.28128 
1 1 1    2    5   41 o   82.866   6.5542   80.472   12.349   92.919   17.450   67.983   17.479   88.369   8.7277   74.831   10.476 13.53751 13.63516 
1 1 1    2    5   42 o   73.501   6.9688   63.822   11.602   57.812   15.798   70.860   17.094   68.708   10.351   76.342   10.008 -7.634018 14.39819 
1 1 1    2    5   43 o   52.091   10.169   33.825   11.707   33.825   11.707   0.0000   0.0000   52.091   10.169  ?   ?  0.000000 10.16897 
1 1 1    2    5   44 o   33.753   11.026   13.878   9.8131   13.878   9.8131   0.0000   0.0000   33.753   11.026  ?   ?  0.000000 11.02602 
1 1 1    2    5   45 o   52.943   10.375   35.549   12.141   35.549   12.141   0.0000   0.0000   52.943   10.375  ?   ?  0.000000 10.37451 
1 1 1    2    5   46 o   48.347   8.2835   28.948   8.8507   31.235   11.307   25.330   14.222   49.339   10.329   43.436   13.154 5.903088 16.72461 
1 1 1    2    5   47 o   45.302   8.7447   25.927   8.7527   21.814   11.154   32.518   14.121   40.452   11.491   48.817   12.549 -8.365681 17.01546 
1 1 1    2    6    0 o  1763.76   40.201 36088.31  1625.46 39225.55  2298.32 32948.73  2299.18  1828.64   54.888  1672.03   60.081 156.6161 81.37810 
1 1 1    2    6    1 o  262.632   7.8274  791.679   47.074  729.874   66.216  854.834   66.936  251.956   11.494  272.763   10.726 -20.80669 15.72120 
1 1 1    2    6    2 o  738.452   17.297  6264.40  292.806  6269.41  413.359  6259.36  414.825  737.524   24.482  736.915   24.590 0.6094971 34.69949 
1 1 1    2    6    3 o  727.910   24.229  6106.42  403.744  6106.42  403.744   0.0000   0.0000  727.910   24.229  ?   ?  0.000000 24.22896 
1 1 1    2    6    4 o  1138.04   26.058 14919.63  679.832 14919.63  679.832   0.0000   0.0000  1138.04   26.058  ?   ?  0.000000 26.05833 
1 1 1    2    6    6 o  1326.15   43.224 20485.93  1312.30   0.0000   0.0000 20485.93  1312.30  ?   ?   1326.15   43.224 0.000000 43.22353 
1 1 1    2    6    7 f  621.030   21.334  4443.89  303.283  4443.89  303.283   0.0000   0.0000  621.030   21.334  ?   ?  0.000000 21.33444 
1 1 1    2    6    8 o  1196.42   39.272 16682.39  1075.67   0.0000   0.0000 16682.39  1075.67  ?   ?   1196.42   39.272 0.000000 39.27250 
1 1 1    2    6   10 o  569.310   19.755  3739.89  257.439   0.0000   0.0000  3739.89  257.439  ?   ?   569.310   19.755 0.000000 19.75536 
1 1 1    2    6   11 o  127.754   5.8800  187.568   17.174  173.056   23.359  204.643   25.338  122.526   8.3665  133.290   8.3340 -10.76389 11.80908 
1 1 1    2    6   12 f  611.557   14.561  4299.28  204.141  4265.43  287.771  4333.57  289.635  607.911   20.680  612.759   20.648 -4.848511 29.22316 
1 1 1    2    6   13 o  334.759   9.0104  1286.61   69.085  1311.81   97.236  1260.91   98.171  337.765   12.580  331.105   12.959 6.659912 18.06039 
1 1 1    2    6   14 o  712.498   16.669  5833.29  272.262  5824.84  384.707  5841.76  385.366  710.705   23.645  711.736   23.652 -1.031006 33.44398 
1 1 1    2    6   15 o  493.523   12.069  2794.78  136.547  2709.58  192.973  2880.21  193.240  485.356   17.372  500.473   16.867 -15.11676 24.21291 
1 1 1    2    6   16 o  781.591   18.137  7017.24  324.970  7109.54  459.562  6924.94  459.593  785.469   25.556  775.138   25.900 10.33130 36.38601 
1 1 1    2    6   17 o  639.484   15.104  4694.50  221.417  4837.05  313.187  4552.06  313.074  648.311   21.101  628.823   21.751 19.48853 30.30413 
1 1 1    2    6   18 o  520.122   17.920  3111.67  213.354  3111.67  213.354   0.0000   0.0000  520.122   17.920  ?   ?  0.000000 17.92027 
1 1 1    2    6   19 o  270.150   11.118  838.764   68.708  838.764   68.708   0.0000   0.0000  270.150   11.118  ?   ?  0.000000 11.11809 
1 1 1    2    6   20 o  447.957   11.164  2302.74  114.646  2370.28  162.238  2235.37  162.029  453.962   15.613  440.794   16.061 13.16873 22.39934 
1 1 1    2    6   21 o  439.585   11.020  2219.29  110.965  2171.55  156.996  2266.95  156.860  434.374   15.792  443.865   15.439 -9.491211 22.08549 
1 1 1    2    6   22 o  415.237   10.544  1980.70  100.293  2010.64  141.878  1950.79  141.793  417.919   14.832  411.618   15.052 6.301056 21.13203 
1 1 1    2    6   23 o  290.805   8.2195  971.308   54.741  1025.64   77.447  917.063   77.382  298.567   11.336  282.232   11.987 16.33569 16.49852 
1 1 1    2    6   24 o   72.874   8.0212   61.697   13.179   0.0000   0.0000   61.697   13.179  ?   ?    72.874   8.0212 0.000000 8.021213 
1 1 1    2    6   25 o  391.327   14.355  1768.07  128.556   0.0000   0.0000  1768.07  128.556  ?   ?   391.327   14.355 0.000000 14.35460 
1 1 1    2    6   26 o  494.035   12.165  2811.96  137.772  2951.88  194.838  2672.04  194.840  504.718   16.863  479.891   17.741 24.82660 24.47677 
1 1 1    2    6   27 f  317.623   8.7445  1160.84   63.611  1206.41   89.950  1115.26   89.970  323.224   12.161  310.658   12.660 12.56647 17.55457 
1 1 1    2    6   28 o  233.730   7.3214  628.359   39.181  645.913   55.395  610.787   55.425  236.586   10.238  230.004   10.540 6.581940 14.69353 
1 1 1    2    6   29 o  197.120   6.7835  447.018   30.608  445.894   43.250  448.147   43.323  196.506   9.6302  197.004   9.6219 -0.4981689 13.61331 
1 1 1    2    6   30 o  173.081   6.4796  344.763   25.664  384.279   36.274  305.157   36.316  182.460   8.6972  162.382   9.8013 20.07773 13.10370 
1 1 1    2    6   31 o  227.573   10.330  599.399   53.753  599.399   53.753   0.0000   0.0000  227.573   10.330  ?   ?  0.000000 10.33040 
1 1 1    2    6   32 o   84.987   8.3204   84.032   16.003   84.032   16.003   0.0000   0.0000   84.987   8.3204  ?   ?  0.000000 8.320450 
1 1 1    2    6   34 f  174.180   6.5893  349.747   26.264  346.276   36.953  353.290   37.335  172.811   9.3627  174.557   9.3642 -1.745941 13.24194 
1 1 1    2    6   35 o  197.608   6.9296  450.578   31.343  432.789   44.146  468.659   44.508  192.964   10.014  200.908   9.6922 -7.943588 13.93611 
1 1 1    2    6   36 o  203.741   7.0502  479.529   32.879  377.623   46.202  584.090   46.800  179.649   11.276  224.313   9.1201 -44.66409 14.50218 
1 1 1    2    6   37 o  150.235   9.3195  263.351   31.939   0.0000   0.0000  263.351   31.939  ?   ?   150.235   9.3195 0.000000 9.319513 
1 1 1    2    6   39 o   66.108   7.3685   51.415   10.977   39.340   15.221   64.503   15.846   56.495   12.116   73.537   9.6312 -17.04210 15.47765 
1 1 1    2    6   40 o   50.875   8.3101   31.063   9.3577   18.780   12.671   45.800   13.879   39.562   12.492   61.441   10.212 -21.87872 16.13488 
1 1 1    2    6   41 o   36.214   8.9655   16.102   7.4031   17.747   9.1440   12.973   12.612   37.922   10.268   34.743   12.462 3.179180 16.14762 
1 1 1    2    6   42 o   63.319   7.0761   47.573   10.096   51.700   13.299   41.961   15.510   65.341   9.1271   57.618   12.127 7.722645 15.17776 
1 1 1    2    6   43 o   90.401   6.7183   96.534   13.823   72.551   18.809  124.702   20.384   76.351   11.068  101.769   8.8245 -25.41803 14.15565 
1 1 1    2    6   44 o   60.155   7.4880   43.579   10.103   48.328   12.939   36.159   16.173   62.626   9.2938   52.203   13.436 10.42293 16.33684 
1 1 1    2    6   45 o   35.976   9.3584   16.340   7.7902   15.939   9.5904   17.118   13.357   35.518   10.811   37.259   12.869 -1.740414 16.80779 
1 1 1    2    6   46 o   51.803   8.8685   33.524   10.153   37.959   11.833   21.147   19.770   54.735   9.7899   41.047   15.451 13.68786 18.29113 
1 1 1    2    6   47 o   39.788   14.895   20.506   18.320   0.0000   0.0000   20.506   18.320  ?   ?    39.788   14.895 0.000000 14.89500 
1 1 1    2    7    0 o  719.915   16.880  5953.34  278.583  6098.29  393.627  5807.88  394.327  727.502   23.634  709.849   24.268 17.65363 33.87432 
1 1 1    2    7    1 o  202.729   6.8700  471.794   31.882  471.409   44.804  472.189   45.377  202.496   9.6796  202.657   9.7963 -0.1605225 13.77181 
1 1 1    2    7    2 o  813.343   18.906  7602.83  352.517  7833.61  497.971  7370.99  499.099  824.140   26.392  799.239   27.280 24.90100 37.95685 
1 1 1    2    7    3 o  615.899   14.678  4355.11  207.235  4246.40  292.259  4465.04  293.898  607.282   21.025  622.792   20.614 -15.50964 29.44428 
1 1 1    2    7    4 o  836.436   27.543  8075.95  527.405  8075.95  527.405   0.0000   0.0000  836.436   27.543  ?   ?  0.000000 27.54257 
1 1 1    2    7    5 o  1037.74   23.668 12401.63  563.059 12401.63  563.059   0.0000   0.0000  1037.74   23.668  ?   ?  0.000000 23.66820 
1 1 1    2    7   11 o  225.236   10.828  583.802   55.748   0.0000   0.0000  583.802   55.748  ?   ?   225.236   10.828 0.000000 10.82847 
1 1 1    2    7   12 o  237.861   10.921  650.824   59.391   0.0000   0.0000  650.824   59.391  ?   ?   237.861   10.921 0.000000 10.92097 
1 1 1    2    7   13 o  639.811   15.085  4702.75  221.262  4421.46  311.435  4989.44  314.409  619.216   21.974  658.022   20.869 -38.80597 30.30495 
1 1 1    2    7   14 o  425.216   10.733  2075.69  104.543  1935.48  147.059  2218.93  148.647  410.225   15.666  439.355   14.779 -29.13055 21.53765 
1 1 1    2    7   15 f  378.987   9.8340  1648.53   85.366  1512.48  120.302  1786.52  121.153  362.704   14.498  394.321   13.422 -31.61734 19.75689 
1 1 1    2    7   16 o  614.850   14.621  4339.27  206.088  4550.54  291.188  4127.23  291.719  628.915   20.223  598.794   21.285 30.12061 29.36044 
1 1 1    2    7   17 o  627.767   14.871  4524.02  214.005  4373.77  302.551  4674.47  302.748  616.381   21.444  637.329   20.749 -20.94763 29.83925 
1 1 1    2    7   18 o  944.449   21.692 10260.26  469.659 10175.94  664.140 10344.62  664.258  938.360   30.916  946.175   30.665 -7.815857 43.54459 
1 1 1    2    7   19 o  711.127   23.651  5830.19  385.025  5830.19  385.025   0.0000   0.0000  711.127   23.651  ?   ?  0.000000 23.65088 
1 1 1    2    7   20 o  495.455   17.232  2825.41  195.425  2825.41  195.425   0.0000   0.0000  495.455   17.232  ?   ?  0.000000 17.23210 
1 1 1    2    7   21 o  368.599   9.6504  1560.14   81.475  1532.20  115.208  1588.09  115.238  364.935   13.796  371.564   13.552 -6.628693 19.33839 
1 1 1    2    7   22 o  538.105   13.031  3327.70  160.741  3407.37  227.338  3248.05  227.307  543.519   18.272  530.563   18.718 12.95569 26.15743 
1 1 1    2    7   23 o  606.788   14.479  4238.08  201.403  4267.01  284.875  4209.16  284.780  607.243   20.493  603.070   20.629 4.172852 29.07824 
1 1 1    2    7   24 o  576.090   13.851  3822.47  182.924  3751.22  258.727  3893.67  258.662  568.916   19.868  579.750   19.490 -10.83356 27.83176 
1 1 1    2    7   25 o  452.442   16.107  2368.01  166.792   0.0000   0.0000  2368.01  166.792  ?   ?   452.442   16.107 0.000000 16.10674 
1 1 1    2    7   26 o  627.263   21.404  4590.52  307.331   0.0000   0.0000  4590.52  307.331  ?   ?   627.263   21.404 0.000000 21.40395 
1 1 1    2    7   27 o  294.222   8.3403  995.981   56.198  936.122   79.457  1055.90   79.494  284.621   12.206  302.449   11.486 -17.82739 16.76068 
1 1 1    2    7   28 o  279.217   8.0972  897.209   51.775  931.255   73.255  863.227   73.187  283.941   11.276  273.273   11.710 10.66733 16.25653 
1 1 1    2    7   29 o  209.648   6.9967  505.756   33.580  517.351   47.479  494.152   47.499  211.645   9.8124  206.797   10.049 4.848724 14.04540 
1 1 1    2    7   30 f   68.838   8.3336   55.349   12.884   55.349   12.884   0.0000   0.0000   68.838   8.3336  ?   ?  0.000000 8.333617 
1 1 1    2    7   31 o  432.027   11.035  2160.09  109.205  2278.74  154.377  2041.26  154.502  441.821   15.265  417.676   16.166 24.14487 22.23437 
1 1 1    2    7   32 o  291.830   11.957  989.220   79.821   0.0000   0.0000  989.220   79.821  ?   ?   291.830   11.957 0.000000 11.95661 
1 1 1    2    7   33 o  333.639   9.1667  1286.57   70.045  1278.08   98.912  1295.11   99.207  331.132   13.056  333.354   13.007 -2.222626 18.42899 
1 1 1    2    7   34 o  132.315   8.7699  203.122   26.451  203.122   26.451   0.0000   0.0000  132.315   8.7699  ?   ?  0.000000 8.769909 
1 1 1    2    7   35 o  192.698   9.8123  431.462   43.203  431.462   43.203   0.0000   0.0000  192.698   9.8123  ?   ?  0.000000 9.812345 
1 1 1    2    7   36 o   61.783   6.7680   44.550   9.4290   49.299   12.324   37.845   14.643   64.716   8.5135   55.907   11.796 8.808640 14.54765 
1 1 1    2    7   37 f  140.036   6.6295  226.979   21.222  229.729   29.620  224.078   30.421  140.242   9.2650  138.389   9.6495 1.852554 13.37734 
1 1 1    2    7   38 o  214.490   7.3812  534.248   36.240  499.882   50.952  569.432   51.554  205.933   10.831  220.142   10.244 -14.20934 14.90776 
1 1 1    2    7   41 o  126.017   6.6318  185.780   19.091  178.160   26.164  194.457   27.919  122.155   9.4158  127.537   9.6201 -5.382591 13.46114 
1 1 1    2    7   42 o   28.760   9.2196   9.7317   6.8806   15.483   8.4705  -1.4242   11.797   35.385   10.001   24.847   10.876 10.53838 14.77514 
1 1 1    2    7   43 o   69.866   6.1928   57.607   9.8160   70.592   14.829   47.479   13.096   76.434   8.6128   62.163   9.4900 14.27062 12.81560 
1 1 1    2    7   44 o  104.970   5.9446  129.657   14.246  139.943   21.796  121.985   18.824  107.360   8.9371  100.622   8.2324 6.737846 12.15091 
1 1 1    2    7   45 o  105.679   7.9919  134.656   19.218   0.0000   0.0000  134.656   19.218  ?   ?   105.679   7.9919 0.000000 7.991926 
1 1 1    2    7   46 o   57.278   10.134   41.840   12.820   0.0000   0.0000   41.840   12.820  ?   ?    57.278   10.134 0.000000 10.13414 
1 1 1    2    8    0 o  681.677   16.074  5337.44  251.189  5605.21  354.901  5068.65  355.570  697.557   22.222  663.107   23.427 34.44958 32.29030 
1 1 1    2    8    1 o  811.910   18.863  7577.62  351.092  7800.29  496.103  7354.21  496.936  822.216   26.354  798.163   27.198 24.05359 37.87210 
1 1 1    2    8    2 o  843.373   19.571  8178.46  378.383  8657.92  534.628  7697.24  535.601  866.115   26.959  816.230   28.669 49.88501 39.35326 
1 1 1    2    8    3 o  620.086   14.854  4415.51  211.158  5008.29  298.025  3817.96  299.222  659.638   19.730  575.443   22.727 84.19421 30.09684 
1 1 1    2    8    4 o  863.549   20.030  8577.95  396.514  8816.65  559.765  8337.55  561.750  873.573   27.988  849.260   28.896 24.31287 40.22798 
1 1 1    2    8    6 o  536.843   18.474  3319.18  227.012  3319.18  227.012   0.0000   0.0000  536.843   18.474  ?   ?  0.000000 18.47351 
1 1 1    2    8   14 o  640.800   21.773  4728.16  319.378   0.0000   0.0000  4728.16  319.378  ?   ?   640.800   21.773 0.000000 21.77282 
1 1 1    2    8   15 o  803.325   18.503  7413.58  340.748  6721.48  480.586  8113.25  483.206  763.384   27.507  839.208   25.145 -75.82397 37.26791 
1 1 1    2    8   16 o  1115.64   25.364 14327.78  648.689 13351.43  916.552 15307.68  918.220  1073.66   37.295  1150.46   34.856 -76.79712 51.04776 
1 1 1    2    8   17 o  981.284   22.548 11077.43  507.230 11402.04  716.754 10751.76  717.911  993.351   31.515  964.327   32.521 29.02417 45.28619 
1 1 1    2    8   18 o  514.522   12.567  3038.23  148.224  3191.20  209.319  2884.37  209.924  526.733   17.358  500.640   18.322 26.09268 25.23902 
1 1 1    2    8   19 o  139.258   6.0215  222.772   19.178  237.566   27.027  207.769   27.217  143.685   8.2395  134.293   8.8908 9.392578 12.12173 
1 1 1    2    8   20 o  568.900   13.676  3717.22  178.355  3818.21  252.161  3616.11  252.304  575.707   19.133  560.165   19.678 15.54211 27.44629 
1 1 1    2    8   21 o  307.578   12.123  1088.18   85.311  1088.18   85.311   0.0000   0.0000  307.578   12.123  ?   ?  0.000000 12.12283 
1 1 1    2    8   22 o  1015.79   33.484 12068.85  778.650 12068.85  778.650   0.0000   0.0000  1015.79   33.484  ?   ?  0.000000 33.48358 
1 1 1    2    8   23 o  255.918   7.6766  752.357   44.986  769.315   63.630  735.408   63.610  258.519   10.760  252.722   11.006 5.796402 15.39191 
1 1 1    2    8   24 o  498.791   12.271  2863.42  140.311  3005.81  198.424  2721.02  198.435  509.809   17.002  484.797   17.886 25.01199 24.67706 
1 1 1    2    8   25 o  169.036   6.4117  328.423   24.801  344.460   35.117  312.467   35.029  172.904   8.8895  164.612   9.3208 8.291794 12.88021 
1 1 1    2    8   26 o  355.030   13.456  1456.94  109.317   0.0000   0.0000  1456.94  109.317  ?   ?   355.030   13.456 0.000000 13.45586 
1 1 1    2    8   27 o   20.724   7.5862   3.9408   4.7045   0.0000   0.0000   3.9408   4.7045  ?   ?    20.724   7.5862 0.000000 7.586151 
1 1 1    2    8   28 o  413.994   10.641  1977.12  100.905  2039.38  142.723  1914.90  142.679  419.199   14.875  406.023   15.357 13.17618 21.37976 
1 1 1    2    8   29 o  168.095   9.1847  326.465   35.259  326.465   35.259   0.0000   0.0000  168.095   9.1847  ?   ?  0.000000 9.184651 
1 1 1    2    8   30 o  529.688   13.033  3253.35  158.263  3411.84  223.818  3094.86  223.817  539.263   18.131  512.949   19.067 26.31445 26.31083 
1 1 1    2    8   32 o  167.850   6.5425  324.578   25.127  298.696   35.556  350.395   35.513  160.510   9.7085  174.037   8.9309 -13.52692 13.19149 
1 1 1    2    8   33 o  186.784   6.8161  402.156   29.137  426.582   41.324  378.008   41.089  191.898   9.4225  180.499   9.9687 11.39900 13.71710 
1 1 1    2    8   34 o  405.039   10.603  1904.29   98.370  1943.82  139.139  1864.79  139.094  406.725   14.948  398.150   15.268 8.575684 21.36697 
1 1 1    2    8   35 o   91.431   8.6463   97.520   17.907   97.520   17.907   0.0000   0.0000   91.431   8.6463  ?   ?  0.000000 8.646288 
1 1 1    2    8   36 o  164.643   9.4503  315.779   35.519  315.779   35.519   0.0000   0.0000  164.643   9.4503  ?   ?  0.000000 9.450273 
1 1 1    2    8   37 o  158.878   6.8119  292.317   24.753  249.261   34.826  336.271   35.187  145.645   10.501  169.772   9.0741 -24.12733 13.87853 
1 1 1    2    8   38 o   70.690   7.2473   58.564   11.578   86.415   16.057   28.396   16.711   85.766   8.2690   48.154   14.183 37.61238 16.41738 
1 1 1    2    8   39 o  142.378   6.6732  235.853   21.720  250.935   30.208  219.710   31.253  145.967   9.0725  136.115   10.087 9.851700 13.56710 
1 1 1    2    8   40 o   95.250   9.8976  108.633   21.297   0.0000   0.0000  108.633   21.297  ?   ?    95.250   9.8976 0.000000 9.897644 
1 1 1    2    8   41 o   51.003   12.355   32.905   14.291   0.0000   0.0000   32.905   14.291  ?   ?    51.003   12.355 0.000000 12.35497 
1 1 1    2    8   42 o   59.514   9.4398   43.319   12.450   0.0000   0.0000   43.319   12.450  ?   ?    59.514   9.4398 0.000000 9.439790 
1 1 1    2    8   43 o   98.437   7.9172  115.891   17.716   0.0000   0.0000  115.891   17.716  ?   ?    98.437   7.9172 0.000000 7.917218 
1 1 1    2    8   44 o  115.188   8.0129  159.334   21.027   0.0000   0.0000  159.334   21.027  ?   ?   115.188   8.0129 0.000000 8.012870 
1 1 1    2    8   45 o   81.119   8.6194   80.371   15.784   0.0000   0.0000   80.371   15.784  ?   ?    81.119   8.6194 0.000000 8.619374 
1 1 1    2    9    0 o  567.201   19.408  3704.62  251.990   0.0000   0.0000  3704.62  251.990  ?   ?   567.201   19.408 0.000000 19.40826 
1 1 1    2    9    1 o  709.886   16.673  5791.03  271.336  5978.73  383.292  5602.48  384.163  720.062   23.250  696.860   24.084 23.20197 33.47549 
1 1 1    2    9    2 o  481.716   11.903  2663.36  131.447  2660.96  185.409  2665.78  186.382  480.886   16.845  481.314   16.918 -0.4279480 23.87390 
1 1 1    2    9    3 o  503.974   12.325  2915.62  142.399  2722.46  200.820  3110.96  201.951  486.250   18.047  519.964   16.965 -33.71402 24.76895 
1 1 1    2    9    4 o  356.316   9.4833  1457.65   77.394  1460.05  108.789  1455.20  110.127  356.323   13.342  355.714   13.530 0.6093140 19.00130 
1 1 1    2    9    5 o  896.228   29.455  9307.07  604.340  9307.07  604.340   0.0000   0.0000  896.228   29.455  ?   ?  0.000000 29.45466 
1 1 1    2    9    6 o  198.262   9.5228  452.108   43.155  452.108   43.155   0.0000   0.0000  198.262   9.5228  ?   ?  0.000000 9.522792 
1 1 1    2    9    8 o  300.653   11.875  1039.89   81.682  1039.89   81.682   0.0000   0.0000  300.653   11.875  ?   ?  0.000000 11.87458 
1 1 1    2    9   17 o  965.106   31.653 10768.66  699.368   0.0000   0.0000 10768.66  699.368  ?   ?   965.106   31.653 0.000000 31.65336 
1 1 1    2    9   18 o  119.655   5.9370  164.561   16.235  158.626   22.654  170.828   23.277  117.298   8.4818  121.755   8.3909 -4.457367 11.93100 
1 1 1    2    9   19 o  577.773   13.913  3833.71  184.282  3916.86  260.181  3749.99  261.049  583.146   19.490  570.502   19.991 12.64429 27.91959 
1 1 1    2    9   20 o  127.149   5.9722  185.797   17.359  159.035   24.455  212.979   24.646  117.376   9.1610  136.030   7.9379 -18.65369 12.12158 
1 1 1    2    9   21 o  535.729   18.541  3310.65  227.370   0.0000   0.0000  3310.65  227.370  ?   ?   535.729   18.541 0.000000 18.54144 
1 1 1    2    9   22 o  249.827   10.813  718.357   61.779  718.357   61.779   0.0000   0.0000  249.827   10.813  ?   ?  0.000000 10.81273 
1 1 1    2    9   23 o  598.763   20.471  4155.96  280.572  4155.96  280.572   0.0000   0.0000  598.763   20.471  ?   ?  0.000000 20.47050 
1 1 1    2    9   24 o  326.637   8.9734  1226.76   67.129  1291.56   94.943  1161.98   94.927  334.690   12.396  317.325   13.077 17.36484 18.01850 
1 1 1    2    9   25 o  688.688   16.337  5487.42  257.921  5292.34  364.750  5682.52  364.761  672.504   23.696  697.382   22.847 -24.87744 32.91640 
1 1 1    2    9   26 o   71.125   5.7175   58.435   9.2439   69.272   13.186   47.963   12.962   77.286   7.5382   63.945   9.0991 13.34076 11.81599 
1 1 1    2    9   27 o  444.950   11.282  2284.24  114.989  2277.09  162.771  2291.35  162.467  442.771   16.063  444.186   15.981 -1.415680 22.65860 
1 1 1    2    9   29 o  222.586   10.325  572.877   52.541   0.0000   0.0000  572.877   52.541  ?   ?   222.586   10.325 0.000000 10.32482 
1 1 1    2    9   30 o  205.086   9.9877  486.645   46.816   0.0000   0.0000  486.645   46.816  ?   ?   205.086   9.9877 0.000000 9.987708 
1 1 1    2    9   31 o  200.126   6.9964  461.395   32.048  520.071   45.482  403.531   45.166  212.070   9.3786  186.511   10.607 25.55940 14.15882 
1 1 1    2    9   32 o  220.062   7.3191  558.244   36.872  592.375   52.249  524.382   52.042  226.126   10.105  212.584   10.713 13.54207 14.72698 
1 1 1    2    9   33 o  486.396   17.624  2796.53  196.185  2796.53  196.185   0.0000   0.0000  486.396   17.624  ?   ?  0.000000 17.62359 
1 1 1    2    9   34 o  144.758   6.4622  241.773   21.391  231.091   30.152  252.597   30.351  141.003   9.3814  147.520   9.0178 -6.517227 13.01275 
1 1 1    2    9   35 f  148.776   6.5549  255.589   22.301  243.537   31.346  267.943   31.735  144.628   9.5070  151.812   9.1613 -7.184235 13.20275 
1 1 1    2    9   36 o   92.882   6.8127  100.123   14.405   77.377   19.876  125.291   20.907   80.698   11.033  103.547   8.8937 -22.84903 14.17094 
1 1 1    2    9   37 o  159.780   7.4439  296.434   27.191  296.188   35.320  296.792   42.604  158.992   9.7372  158.347   11.822 0.6453705 15.31567 
1 1 1    2    9   39 o   52.856   9.8264   33.935   11.468   0.0000   0.0000   33.935   11.468  ?   ?    52.856   9.8264 0.000000 9.826380 
1 1 1    2    9   40 o   29.915   10.580   9.5248   9.0586   0.0000   0.0000   9.5248   9.0586  ?   ?    29.915   10.580 0.000000 10.57960 
1 1 1    2    9   41 o   34.809   10.555   14.748   9.1533   0.0000   0.0000   14.748   9.1533  ?   ?    34.809   10.555 0.000000 10.55528 
1 1 1    2    9   42 o   63.857   11.448   51.170   16.143   0.0000   0.0000   51.170   16.143  ?   ?    63.857   11.448 0.000000 11.44785 
1 1 1    2    9   43 o   54.425   12.329   38.351   15.025   0.0000   0.0000   38.351   15.025  ?   ?    54.425   12.329 0.000000 12.32928 
1 1 1    2    9   44 o  104.772   8.0841  132.099   19.267   0.0000   0.0000  132.099   19.267  ?   ?   104.772   8.0841 0.000000 8.084144 
1 1 1    2    9   45 o   42.546   11.425   23.646   11.378   0.0000   0.0000   23.646   11.378  ?   ?    42.546   11.425 0.000000 11.42511 
1 1 1    2   10    0 o   78.803   5.5324   71.553   9.9308   58.183   13.907   85.466   14.186   70.677   8.7714   86.019   7.2616 -15.34265 11.38722 
1 1 1    2   10    1 o  582.012   19.863  3904.09  264.625   0.0000   0.0000  3904.09  264.625  ?   ?   582.012   19.863 0.000000 19.86266 
1 1 1    2   10    2 o   18.317   6.7096   3.0590   3.6811   0.0000   0.0000   3.0590   3.6811  ?   ?    18.317   6.7096 0.000000 6.709579 
1 1 1    2   10    3 o  708.429   16.648  5771.51  270.372  5875.39  381.685  5666.89  383.045  713.266   23.374  700.364   23.893 12.90179 33.42488 
1 1 1    2   10    4 o  302.214   11.917  1050.41   82.401  1050.41   82.401   0.0000   0.0000  302.214   11.917  ?   ?  0.000000 11.91705 
1 1 1    2   10    5 o   99.537   5.6313  113.978   12.797   98.797   17.690  130.648   18.537   92.410   8.4434  106.444   7.6474 -14.03398 11.39183 
1 1 1    2   10    6 o  409.637   15.066  1932.38  141.235   0.0000   0.0000  1932.38  141.235  ?   ?   409.637   15.066 0.000000 15.06556 
1 1 1    2   10    7 o  247.218   10.539  702.987   59.589  702.987   59.589   0.0000   0.0000  247.218   10.539  ?   ?  0.000000 10.53865 
1 1 1    2   10    8 o  813.929   26.903  7681.77  501.297  7681.77  501.297   0.0000   0.0000  813.929   26.903  ?   ?  0.000000 26.90339 
1 1 1    2   10    9 o  404.265   14.573  1880.95  134.839  1880.95  134.839   0.0000   0.0000  404.265   14.573  ?   ?  0.000000 14.57340 
1 1 1    2   10   18 o  608.617   20.901  4267.97  291.188   0.0000   0.0000  4267.97  291.188  ?   ?   608.617   20.901 0.000000 20.90137 
1 1 1    2   10   19 o  232.694   7.6969  621.719   41.002   0.0000   0.0000  621.719   41.002  ?   ?   232.694   7.6969 0.000000 7.696896 
1 1 1    2   10   20 o  315.867   12.651  1147.90   91.419   0.0000   0.0000  1147.90   91.419  ?   ?   315.867   12.651 0.000000 12.65070 
1 1 1    2   10   21 o  545.507   13.311  3421.35  166.457  3405.35  235.250  3437.40  235.563  543.060   18.926  545.626   18.861 -2.566284 26.71918 
1 1 1    2   10   22 o  585.721   14.149  3949.51  189.986  3936.27  268.628  3962.76  268.734  583.104   20.126  585.083   20.065 -1.978638 28.41970 
1 1 1    2   10   23 o  733.013   17.300  6208.15  290.708  6594.97  411.159  5821.46  411.087  752.445   23.866  706.127   25.437 46.31818 34.88021 
1 1 1    2   10   25 o  399.152   14.826  1843.83  135.427  1843.83  135.427   0.0000   0.0000  399.152   14.826  ?   ?  0.000000 14.82595 
1 1 1    2   10   26 o  328.653   9.0981  1243.45   68.481  1334.81   97.043  1152.83   96.651  339.883   12.476  315.637   13.388 24.24548 18.29981 
1 1 1    2   10   27 o  140.723   8.9628  228.794   28.764  228.794   28.764   0.0000   0.0000  140.723   8.9628  ?   ?  0.000000 8.962850 
1 1 1    2   10   28 o  337.640   9.2924  1314.19   71.857  1327.55  101.824  1300.94  101.418  338.389   13.151  334.952   13.234 3.436951 18.65718 
1 1 1    2   10   29 o  192.102   9.8110  426.774   43.063   0.0000   0.0000  426.774   43.063  ?   ?   192.102   9.8110 0.000000 9.811004 
1 1 1    2   10   30 o  149.790   9.0915  259.682   31.072   0.0000   0.0000  259.682   31.072  ?   ?   149.790   9.0915 0.000000 9.091460 
1 1 1    2   10   31 f  115.896   6.5858  154.995   17.426   0.0000   0.0000  154.995   17.426  ?   ?   115.896   6.5858 0.000000 6.585800 
1 1 1    2   10   32 o  123.113   5.3116  174.491   14.956  175.965   24.839  173.652   18.731  123.159   8.8570  122.660   6.6867 0.4990921 11.09762 
1 1 1    2   10   33 o  132.317   5.5023  201.637   16.654  171.864   27.029  219.858   21.144  121.480   9.7884  138.022   6.7025 -16.54184 11.86322 
1 1 1    2   10   34 o  174.245   9.7708  352.867   38.873   0.0000   0.0000  352.867   38.873  ?   ?   174.245   9.7708 0.000000 9.770777 
1 1 1    2   10   35 o   73.113   7.5756   62.397   12.513   0.0000   0.0000   62.397   12.513  ?   ?    73.113   7.5756 0.000000 7.575577 
1 1 1    2   10   36 o  140.612   7.2780  229.236   23.381   0.0000   0.0000  229.236   23.381  ?   ?   140.612   7.2780 0.000000 7.278015 
1 1 1    2   10   37 o  265.177   8.7988  820.078   53.414   0.0000   0.0000  820.078   53.414  ?   ?   265.177   8.7988 0.000000 8.798814 
1 1 1    2   10   38 o  174.473   7.7469  355.171   30.908   0.0000   0.0000  355.171   30.908  ?   ?   174.473   7.7469 0.000000 7.746921 
1 1 1    2   10   39 o   34.438   13.561   9.2712   15.724   0.0000   0.0000   9.2712   15.724  ?   ?    34.438   13.561 0.000000 13.56082 
1 1 1    2   10   40 o   60.962   15.371   48.196   21.473   0.0000   0.0000   48.196   21.473  ?   ?    60.962   15.371 0.000000 15.37124 
1 1 1    2   10   41 o   66.038   9.1200   52.761   13.438   0.0000   0.0000   52.761   13.438  ?   ?    66.038   9.1200 0.000000 9.119967 
1 1 1    2   10   42 o   80.554   8.4921   78.067   15.446   0.0000   0.0000   78.067   15.446  ?   ?    80.554   8.4921 0.000000 8.492073 
1 1 1    2   10   43 o   83.137   8.4197   83.510   15.826   0.0000   0.0000   83.510   15.826  ?   ?    83.137   8.4197 0.000000 8.419652 
1 1 1    2   10   44 o   65.795   11.815   55.608   17.165   0.0000   0.0000   55.608   17.165  ?   ?    65.795   11.815 0.000000 11.81455 
1 1 1    2   11    0 o  306.690   8.5418  1080.04   59.997  1067.99   84.430  1092.33   85.272  304.699   12.111  308.159   12.094 -3.460144 17.11594 
1 1 1    2   11    1 o  404.081   10.388  1875.60   96.150  1980.77  135.499  1768.94  136.459  414.874   14.268  391.924   15.217 22.94934 20.85991 
1 1 1    2   11    2 o  519.390   18.044  3110.27  214.513   0.0000   0.0000  3110.27  214.513  ?   ?   519.390   18.044 0.000000 18.04354 
1 1 1    2   11    4 o  299.864   8.4502  1032.58   58.031  1102.36   81.420  960.529   82.731  309.601   11.492  288.874   12.523 20.72739 16.99631 
1 1 1    2   11    5 o  544.140   13.199  3402.97  164.645  3464.58  231.917  3340.36  233.780  548.031   18.486  538.012   18.984 10.01874 26.49815 
1 1 1    2   11    6 o  378.201   14.141  1646.72  122.392   0.0000   0.0000  1646.72  122.392  ?   ?   378.201   14.141 0.000000 14.14148 
1 1 1    2   11    7 o  420.031   10.673  2026.87  102.688  1929.99  143.724  2127.89  146.770  409.359   15.342  429.917   14.915 -20.55798 21.39708 
1 1 1    2   11    8 o  563.392   13.456  3646.74  173.796  3646.74  173.796   0.0000   0.0000  563.392   13.456  ?   ?  0.000000 13.45643 
1 1 1    2   11   20 o  142.385   6.7616  233.069   22.008   0.0000   0.0000  233.069   22.008  ?   ?   142.385   6.7616 0.000000 6.761633 
1 1 1    2   11   21 o  268.835   8.3942  830.366   51.669   0.0000   0.0000  830.366   51.669  ?   ?   268.835   8.3942 0.000000 8.394187 
1 1 1    2   11   22 o  228.171   11.315  600.080   59.001   0.0000   0.0000  600.080   59.001  ?   ?   228.171   11.315 0.000000 11.31508 
1 1 1    2   11   23 o  278.783   8.5492  893.612   54.573   0.0000   0.0000  893.612   54.573  ?   ?   278.783   8.5492 0.000000 8.549214 
1 1 1    2   11   24 o  294.471   8.8709  997.556   59.816   0.0000   0.0000  997.556   59.816  ?   ?   294.471   8.8709 0.000000 8.870926 
1 1 1    2   11   25 o  230.512   7.8804  611.303   41.582   0.0000   0.0000  611.303   41.582  ?   ?   230.512   7.8804 0.000000 7.880388 
1 1 1    2   11   26 o  378.738   15.005  1663.75  130.017   0.0000   0.0000  1663.75  130.017  ?   ?   378.738   15.005 0.000000 15.00452 
1 1 1    2   11   28 o  450.109   11.665  2343.09  120.265   0.0000   0.0000  2343.09  120.265  ?   ?   450.109   11.665 0.000000 11.66507 
1 1 1    2   11   29 o  425.227   11.336  2092.48  110.409   0.0000   0.0000  2092.48  110.409  ?   ?   425.227   11.336 0.000000 11.33636 
1 1 1    2   11   30 o  132.572   6.7507  202.678   20.449   0.0000   0.0000  202.678   20.449  ?   ?   132.572   6.7507 0.000000 6.750720 
1 1 1    2   11   31 o  145.557   9.2187  245.533   30.603   0.0000   0.0000  245.533   30.603  ?   ?   145.557   9.2187 0.000000 9.218718 
1 1 1    2   11   32 o  208.906   10.438  506.532   49.831   0.0000   0.0000  506.532   49.831  ?   ?   208.906   10.438 0.000000 10.43818 
1 1 1    2   11   33 o  134.658   7.1970  209.579   22.136   0.0000   0.0000  209.579   22.136  ?   ?   134.658   7.1970 0.000000 7.197030 
1 1 1    2   11   34 o   86.980   7.3593   87.892   14.537   0.0000   0.0000   87.892   14.537  ?   ?    86.980   7.3593 0.000000 7.359282 
1 1 1    2   11   35 o  154.290   7.4082  275.665   26.126   0.0000   0.0000  275.665   26.126  ?   ?   154.290   7.4082 0.000000 7.408194 
1 1 1    2   11   36 o  156.029   9.7548  284.918   34.717   0.0000   0.0000  284.918   34.717  ?   ?   156.029   9.7548 0.000000 9.754814 
1 1 1    2   11   37 o  185.487   7.8609  400.669   33.350   0.0000   0.0000  400.669   33.350  ?   ?   185.487   7.8609 0.000000 7.860889 
1 1 1    2   11   38 o  165.870   7.7512  321.399   29.393   0.0000   0.0000  321.399   29.393  ?   ?   165.870   7.7512 0.000000 7.751250 
1 1 1    2   11   39 o  109.524   7.7090  140.973   19.232   0.0000   0.0000  140.973   19.232  ?   ?   109.524   7.7090 0.000000 7.709036 
1 1 1    2   11   40 o   42.430   10.533   22.387   10.197   0.0000   0.0000   22.387   10.197  ?   ?    42.430   10.533 0.000000 10.53250 
1 1 1    2   11   41 o   79.848   15.060   83.047   26.556   0.0000   0.0000   83.047   26.556  ?   ?    79.848   15.060 0.000000 15.05975 
1 1 1    2   11   42 o   50.397   15.805   33.942   20.316   0.0000   0.0000   33.942   20.316  ?   ?    50.397   15.805 0.000000 15.80467 
1 1 1    2   11   43 o   24.470   9.7270   4.4233   8.1609   0.0000   0.0000   4.4233   8.1609  ?   ?    24.470   9.7270 0.000000 9.727039 
1 1 1    2   12    0 o  771.414   17.996  6855.57  318.241  6789.31  449.519  6922.16  450.604  765.267   25.660  772.790   25.470 -7.523376 36.15435 
1 1 1    2   12    1 o  610.146   14.597  4281.40  204.172  4588.44  288.198  3972.03  289.292  630.422   19.967  586.147   21.566 44.27502 29.38998 
1 1 1    2   12    2 o  451.084   15.969  2344.61  164.875  2344.61  164.875   0.0000   0.0000  451.084   15.969  ?   ?  0.000000 15.96919 
1 1 1    2   12    3 o  443.991   15.887  2271.27  161.445   0.0000   0.0000  2271.27  161.445  ?   ?   443.991   15.887 0.000000 15.88731 
1 1 1    2   12    5 o   58.481   8.1085   39.987   10.579   0.0000   0.0000   39.987   10.579  ?   ?    58.481   8.1085 0.000000 8.108486 
1 1 1    2   12    6 o  602.028   14.402  4166.04  198.769  4237.68  280.067  4093.33  282.149  606.032   20.187  595.508   20.699 10.52356 28.91318 
1 1 1    2   12    7 o  123.342   5.8734  174.847   16.560  185.609   22.725  162.662   24.181  126.962   7.8461  118.732   8.9498 8.230339 11.90208 
1 1 1    2   12    8 o  622.875   14.840  4457.41  211.898  4471.37  297.699  4443.08  301.680  622.795   20.881  620.760   21.231 2.035645 29.77834 
1 1 1    2   12    9 o  812.072   19.199  7584.17  357.417  7584.17  357.417   0.0000   0.0000  812.072   19.199  ?   ?  0.000000 19.19912 
1 1 1    2   12   22 o  439.218   16.563  2231.02  166.468   0.0000   0.0000  2231.02  166.468  ?   ?   439.218   16.563 0.000000 16.56266 
1 1 1    2   12   23 o  264.971   12.284  810.434   74.411   0.0000   0.0000  810.434   74.411  ?   ?   264.971   12.284 0.000000 12.28357 
1 1 1    2   12   24 o  153.588   9.5889  272.377   33.593   0.0000   0.0000  272.377   33.593  ?   ?   153.588   9.5889 0.000000 9.588851 
1 1 1    2   12   25 f  153.871   6.9944  272.517   24.608   0.0000   0.0000  272.517   24.608  ?   ?   153.871   6.9944 0.000000 6.994412 
1 1 1    2   12   27 o  220.855   7.8317  561.757   39.589   0.0000   0.0000  561.757   39.589  ?   ?   220.855   7.8317 0.000000 7.831688 
1 1 1    2   12   28 o  325.650   14.015  1233.33  104.385   0.0000   0.0000  1233.33  104.385  ?   ?   325.650   14.015 0.000000 14.01537 
1 1 1    2   12   29 o  390.292   15.726  1780.22  140.417   0.0000   0.0000  1780.22  140.417  ?   ?   390.292   15.726 0.000000 15.72608 
1 1 1    2   12   30 o  167.656   7.2533  324.141   27.812   0.0000   0.0000  324.141   27.812  ?   ?   167.656   7.2533 0.000000 7.253325 
1 1 1    2   12   31 o  165.973   7.4192  317.892   28.157   0.0000   0.0000  317.892   28.157  ?   ?   165.973   7.4192 0.000000 7.419157 
1 1 1    2   12   32 o  362.981   10.303  1527.19   85.643   0.0000   0.0000  1527.19   85.643  ?   ?   362.981   10.303 0.000000 10.30259 
1 1 1    2   12   33 o   72.749   9.8007   62.377   15.930   0.0000   0.0000   62.377   15.930  ?   ?    72.749   9.8007 0.000000 9.800724 
1 1 1    2   12   34 o  127.882   9.5518  190.704   27.800   0.0000   0.0000  190.704   27.800  ?   ?   127.882   9.5518 0.000000 9.551846 
1 1 1    2   12   35 o   43.394   9.7852   22.759   9.5012   0.0000   0.0000   22.759   9.5012  ?   ?    43.394   9.7852 0.000000 9.785248 
1 1 1    2   12   36 o  234.402   8.4290  639.483   45.220   0.0000   0.0000  639.483   45.220  ?   ?   234.402   8.4290 0.000000 8.428976 
1 1 1    2   12   37 o   40.522   10.166   20.048   9.4267   0.0000   0.0000   20.048   9.4267  ?   ?    40.522   10.166 0.000000 10.16618 
1 1 1    2   12   38 o   59.534   8.7134   42.375   11.540   0.0000   0.0000   42.375   11.540  ?   ?    59.534   8.7134 0.000000 8.713438 
1 1 1    2   12   39 o   34.377   10.395   14.247   8.8859   0.0000   0.0000   14.247   8.8859  ?   ?    34.377   10.395 0.000000 10.39478 
1 1 1    2   12   40 o   94.128   13.660  111.429   28.615   0.0000   0.0000  111.429   28.615  ?   ?    94.128   13.660 0.000000 13.65970 
1 1 1    2   12   41 o   76.736   8.2621   70.588   14.305   0.0000   0.0000   70.588   14.305  ?   ?    76.736   8.2621 0.000000 8.262133 
1 1 1    2   12   42 o   36.037   10.428   16.272   9.1041   0.0000   0.0000   16.272   9.1041  ?   ?    36.037   10.428 0.000000 10.42771 
1 1 1    2   12   43 o   24.052   10.993  -6.7486   13.544   0.0000   0.0000  -6.7486   13.544  ?   ?    24.052   10.993 0.000000 10.99322 
1 1 1    2   13    0 o  377.381   9.8662  1635.96   85.282  1683.59  120.135  1587.58  121.084  382.455   13.724  371.314   14.251 11.14130 19.78532 
1 1 1    2   13    1 o  218.885   9.9489  551.120   49.791  551.120   49.791   0.0000   0.0000  218.885   9.9489  ?   ?  0.000000 9.948871 
1 1 1    2   13    2 o   27.046   6.2099   8.7268   3.7688   10.390   5.1333   6.7823   5.5510   29.534   7.5528   25.005   8.2989 4.529079 11.22124 
1 1 1    2   13    3 o  550.370   13.286  3480.71  167.634  3406.76  236.404  3555.49  237.742  543.456   19.005  555.260   18.704 -11.80408 26.66479 
1 1 1    2   13    4 o  300.279   12.043  1037.18   82.732   0.0000   0.0000  1037.18   82.732  ?   ?   300.279   12.043 0.000000 12.04291 
1 1 1    2   13    5 o  579.969   19.837  3878.85  263.359   0.0000   0.0000  3878.85  263.359  ?   ?   579.969   19.837 0.000000 19.83737 
1 1 1    2   13    6 o  589.416   14.131  3990.93  190.938  4095.29  269.001  3884.97  271.064  596.128   19.711  580.491   20.401 15.63751 28.36788 
1 1 1    2   13    7 o  289.883   8.2466  964.615   54.747  978.928   76.342  949.461   78.552  291.831   11.433  287.360   11.950 4.470581 16.53882 
1 1 1    2   13    8 o  616.524   20.712  4377.72  292.319  4377.72  292.319   0.0000   0.0000  616.524   20.712  ?   ?  0.000000 20.71210 
1 1 1    2   13    9 o  136.906   8.1218  215.702   25.376  215.702   25.376   0.0000   0.0000  136.906   8.1218  ?   ?  0.000000 8.121791 
1 1 1    2   13   10 o  374.856   9.5943  1612.73   82.380  1612.73   82.380   0.0000   0.0000  374.856   9.5943  ?   ?  0.000000 9.594344 
1 1 1    2   13   11 o  329.272   12.509  1245.84   94.255  1245.84   94.255   0.0000   0.0000  329.272   12.509  ?   ?  0.000000 12.50947 
1 1 1    2   13   26 o   88.393   10.034   91.178   19.973   0.0000   0.0000   91.178   19.973  ?   ?    88.393   10.034 0.000000 10.03396 
1 1 1    2   13   27 o  393.599   15.174  1803.38  136.656   0.0000   0.0000  1803.38  136.656  ?   ?   393.599   15.174 0.000000 15.17356 
1 1 1    2   13   28 o  350.105   10.004  1415.83   80.209   0.0000   0.0000  1415.83   80.209  ?   ?   350.105   10.004 0.000000 10.00394 
1 1 1    2   13   29 o  128.260   6.9655  189.813   20.404   0.0000   0.0000  189.813   20.404  ?   ?   128.260   6.9655 0.000000 6.965521 
1 1 1    2   13   30 o   93.292   10.559  101.932   22.187   0.0000   0.0000  101.932   22.187  ?   ?    93.292   10.559 0.000000 10.55945 
1 1 1    2   13   31 o  150.436   11.285  263.860   38.635   0.0000   0.0000  263.860   38.635  ?   ?   150.436   11.285 0.000000 11.28505 
1 1 1    2   13   32 o  124.774   11.347  182.285   32.102   0.0000   0.0000  182.285   32.102  ?   ?   124.774   11.347 0.000000 11.34714 
1 1 1    2   13   33 o  132.861   11.548  206.962   34.823   0.0000   0.0000  206.962   34.823  ?   ?   132.861   11.548 0.000000 11.54787 
1 1 1    2   13   34 o   17.744   7.1771   1.5334   4.5244   0.0000   0.0000   1.5334   4.5244  ?   ?    17.744   7.1771 0.000000 7.177100 
1 1 1    2   13   35 o  143.276   7.4782  238.214   24.477   0.0000   0.0000  238.214   24.477  ?   ?   143.276   7.4782 0.000000 7.478190 
1 1 1    2   13   36 f  142.189   9.9683  237.871   32.287   0.0000   0.0000  237.871   32.287  ?   ?   142.189   9.9683 0.000000 9.968259 
1 1 1    2   13   37 o  204.732   11.048  497.679   51.661   0.0000   0.0000  497.679   51.661  ?   ?   204.732   11.048 0.000000 11.04808 
1 1 1    2   13   38 o  112.356   7.5703  148.056   19.385   0.0000   0.0000  148.056   19.385  ?   ?   112.356   7.5703 0.000000 7.570317 
1 1 1    2   13   39 o   17.884   7.7636  -0.7330   5.9064   0.0000   0.0000  -0.7330   5.9064  ?   ?    17.884   7.7636 0.000000 7.763621 
1 1 1    2   13   40 f   71.946   8.1075   61.832   13.139   0.0000   0.0000   61.832   13.139  ?   ?    71.946   8.1075 0.000000 8.107501 
1 1 1    2   13   41 o   54.482   15.218   39.622   19.734   0.0000   0.0000   39.622   19.734  ?   ?    54.482   15.218 0.000000 15.21792 
1 1 1    2   13   42 o   46.751   9.6491   27.350   9.9984   0.0000   0.0000   27.350   9.9984  ?   ?    46.751   9.6491 0.000000 9.649100 
1 1 1    2   14    0 f  532.764   18.336  3271.57  223.614  3271.57  223.614   0.0000   0.0000  532.764   18.336  ?   ?  0.000000 18.33635 
1 1 1    2   14    1 f  218.182   7.0812  546.565   35.371  585.695   49.610  506.105   50.446  225.711   9.6097  209.717   10.526 15.99385 14.25317 
1 1 1    2   14    2 o  237.718   7.3654  648.784   40.090  644.929   56.198  652.778   57.206  236.821   10.377  238.251   10.500 -1.430374 14.76202 
1 1 1    2   14    3 o  284.150   11.632  928.465   75.610   0.0000   0.0000  928.465   75.610  ?   ?   284.150   11.632 0.000000 11.63194 
1 1 1    2   14    4 o  578.596   13.932  3845.24  184.798  4115.45  260.551  3571.71  262.144  597.742   19.039  556.579   20.581 41.16345 28.03632 
1 1 1    2   14    5 o  740.394   24.651  6327.70  417.823   0.0000   0.0000  6327.70  417.823  ?   ?   740.394   24.651 0.000000 24.65110 
1 1 1    2   14    6 o  393.947   14.509  1784.59  130.809   0.0000   0.0000  1784.59  130.809  ?   ?   393.947   14.509 0.000000 14.50924 
1 1 1    2   14    7 f  384.002   9.9756  1692.68   87.741  1723.92  122.849  1660.15  125.358  387.270   13.860  379.986   14.417 7.283966 19.99867 
1 1 1    2   14    8 o  571.722   13.859  3751.88  181.646  4070.61  255.302  3425.11  258.499  594.872   18.744  545.396   20.713 49.47614 27.93518 
1 1 1    2   14    9 o  456.727   11.536  2394.74  120.689  2576.14  168.632  2204.26  172.806  473.426   15.559  437.737   17.254 35.68845 23.23338 
1 1 1    2   14   10 o  662.435   22.046  5052.15  334.321  5052.15  334.321   0.0000   0.0000  662.435   22.046  ?   ?  0.000000 22.04586 
1 1 1    2   14   11 o  247.996   7.7260  705.929   43.870  705.929   43.870   0.0000   0.0000  247.996   7.7260  ?   ?  0.000000 7.726019 
1 1 1    2   14   28 o  169.353   10.931  332.967   42.211   0.0000   0.0000  332.967   42.211  ?   ?   169.353   10.931 0.000000 10.93103 
1 1 1    2   14   29 o  223.046   11.246  577.443   57.317   0.0000   0.0000  577.443   57.317  ?   ?   223.046   11.246 0.000000 11.24584 
1 1 1    2   14   30 o   87.880   10.876   90.754   21.444   0.0000   0.0000   90.754   21.444  ?   ?    87.880   10.876 0.000000 10.87616 
1 1 1    2   14   31 o  315.809   13.379  1165.23   96.643   0.0000   0.0000  1165.23   96.643  ?   ?   315.809   13.379 0.000000 13.37925 
1 1 1    2   14   32 o  119.870   7.3081  166.273   19.987   0.0000   0.0000  166.273   19.987  ?   ?   119.870   7.3081 0.000000 7.308065 
1 1 1    2   14   33 o   73.696   12.098   64.981   19.730   0.0000   0.0000   64.981   19.730  ?   ?    73.696   12.098 0.000000 12.09782 
1 1 1    2   14   34 o  145.158   11.587  247.997   38.237   0.0000   0.0000  247.997   38.237  ?   ?   145.158   11.587 0.000000 11.58688 
1 1 1    2   14   35 o  119.798   9.9124  168.697   26.979   0.0000   0.0000  168.697   26.979  ?   ?   119.798   9.9124 0.000000 9.912430 
1 1 1    2   14   36 o   40.488   9.2336   19.917   8.3797   0.0000   0.0000   19.917   8.3797  ?   ?    40.488   9.2336 0.000000 9.233627 
1 1 1    2   14   37 o   74.252   7.8163   64.996   13.105   0.0000   0.0000   64.996   13.105  ?   ?    74.252   7.8163 0.000000 7.816303 
1 1 1    2   14   38 f   35.882   10.719   15.598   9.4908   0.0000   0.0000   15.598   9.4908  ?   ?    35.882   10.719 0.000000 10.71878 
1 1 1    2   14   39 o   62.590   10.647   48.137   14.730   0.0000   0.0000   48.137   14.730  ?   ?    62.590   10.647 0.000000 10.64694 
1 1 1    2   14   40 f   58.729   10.969   43.017   14.225   0.0000   0.0000   43.017   14.225  ?   ?    58.729   10.969 0.000000 10.96884 
1 1 1    2   14   41 o   34.551   9.6059   14.865   7.8828   0.0000   0.0000   14.865   7.8828  ?   ?    34.551   9.6059 0.000000 9.605873 
1 1 1    2   15    0 o  728.336   17.063  6098.53  284.902  6224.29  402.311  5972.02  403.517  734.372   23.929  719.198   24.510 15.17395 34.25436 
1 1 1    2   15    1 o  366.875   13.606  1547.75  114.232  1547.75  114.232   0.0000   0.0000  366.875   13.606  ?   ?  0.000000 13.60578 
1 1 1    2   15    2 o  624.180   21.116  4489.91  301.717   0.0000   0.0000  4489.91  301.717  ?   ?   624.180   21.116 0.000000 21.11625 
1 1 1    2   15    3 o  450.891   11.305  2334.47  116.766  2442.81  164.388  2224.16  165.885  460.875   15.582  439.651   16.488 21.22430 22.68580 
1 1 1    2   15    4 o   57.101   5.5608   37.736   7.1870   44.014   9.9237   30.812   10.423   61.538   7.1685   51.044   9.2475 10.49435 11.70057 
1 1 1    2   15    5 f  170.259   6.3533  332.838   24.754  319.724   34.356  346.996   35.697  166.716   9.0230  173.703   8.9952 -6.986649 12.74086 
1 1 1    2   15    6 o  552.243   18.992  3509.18  240.074   0.0000   0.0000  3509.18  240.074  ?   ?   552.243   18.992 0.000000 18.99167 
1 1 1    2   15    7 o  414.014   15.060  1970.48  142.700   0.0000   0.0000  1970.48  142.700  ?   ?   414.014   15.060 0.000000 15.06034 
1 1 1    2   15    8 o  360.269   9.5424  1489.72   78.741  1555.45  109.973  1420.57  112.794  367.928   13.059  351.524   14.025 16.40436 19.16352 
1 1 1    2   15    9 o  356.276   9.5592  1456.91   78.004  1605.05  108.574  1298.86  112.141  373.780   12.689  336.060   14.591 37.72012 19.33693 
1 1 1    2   15   10 o  672.795   22.365  5212.84  344.469  5212.84  344.469   0.0000   0.0000  672.795   22.365  ?   ?  0.000000 22.36518 
1 1 1    2   15   11 o  692.638   23.429  5528.13  371.476  5528.13  371.476   0.0000   0.0000  692.638   23.429  ?   ?  0.000000 23.42888 
1 1 1    2   15   12 o  861.314   28.296  8567.69  557.949  8567.69  557.949   0.0000   0.0000  861.314   28.296  ?   ?  0.000000 28.29588 
1 1 1    2   15   33 o  103.470   11.154  126.229   26.039   0.0000   0.0000  126.229   26.039  ?   ?   103.470   11.154 0.000000 11.15368 
1 1 1    2   15   35 o  195.864   8.0934  446.670   36.262   0.0000   0.0000  446.670   36.262  ?   ?   195.864   8.0934 0.000000 8.093410 
1 1 1    2   15   36 o   49.839   12.533   30.779   14.303   0.0000   0.0000   30.779   14.303  ?   ?    49.839   12.533 0.000000 12.53308 
1 1 1    2   15   37 o  100.902   11.779  123.311   26.735   0.0000   0.0000  123.311   26.735  ?   ?   100.902   11.779 0.000000 11.77911 
1 1 1    2   15   38 o  110.849   11.951  149.947   29.891   0.0000   0.0000  149.947   29.891  ?   ?   110.849   11.951 0.000000 11.95149 
1 1 1    2   15   39 f   74.446   12.710   69.606   20.912   0.0000   0.0000   69.606   20.912  ?   ?    74.446   12.710 0.000000 12.70950 
1 1 1    2   15   40 o   65.424   10.610   53.053   15.369   0.0000   0.0000   53.053   15.369  ?   ?    65.424   10.610 0.000000 10.61047 
1 1 1    2   16    0 o  620.610   14.725  4422.71  209.493  4263.94  295.625  4582.86  296.916  608.413   21.228  630.877   20.557 -22.46411 29.55061 
1 1 1    2   16    1 o  914.582   30.001  9668.22  628.166   0.0000   0.0000  9668.22  628.166  ?   ?   914.582   30.001 0.000000 30.00134 
1 1 1    2   16    2 o   73.166   7.8299   62.092   12.929   62.092   12.929   0.0000   0.0000   73.166   7.8299  ?   ?  0.000000 7.829903 
1 1 1    2   16    3 o  590.726   14.139  4005.95  191.468  4105.73  269.922  3904.90  271.639  597.282   19.740  582.397   20.377 14.88531 28.37102 
1 1 1    2   16    4 o  677.764   16.015  5275.37  248.832  5590.54  350.952  4956.77  352.858  696.786   21.999  655.844   23.507 40.94177 32.19519 
1 1 1    2   16    5 o  222.188   7.1244  566.647   36.241  614.802   50.495  515.490   52.046  231.325   9.5425  211.708   10.759 19.61754 14.38113 
1 1 1    2   16    6 f  146.152   6.0598  245.322   20.259  259.241   27.933  229.874   29.427  150.133   8.1464  141.279   9.1348 8.854355 12.23958 
1 1 1    2   16    7 o  408.246   14.903  1915.90  139.238   0.0000   0.0000  1915.90  139.238  ?   ?   408.246   14.903 0.000000 14.90276 
1 1 1    2   16    8 o  1180.22   38.391 16153.64  1037.33   0.0000   0.0000 16153.64  1037.33  ?   ?   1180.22   38.391 0.000000 38.39118 
1 1 1    2   16    9 o  1183.54   27.226 16145.50  738.680 17140.26  1042.79 15143.60  1046.52  1215.88   37.456  1141.87   40.041 74.01392 54.82941 
1 1 1    2   16   10 o  772.826   17.920  6863.34  317.490  6702.73  446.673  7027.35  451.360  762.302   25.596  780.628   25.255 -18.32513 35.95841 
1 1 1    2   16   11 o  525.111   17.983  3172.91  216.152  3172.91  216.152   0.0000   0.0000  525.111   17.983  ?   ?  0.000000 17.98255 
1 1 1    2   16   12 o  447.697   11.489  2301.69  117.815  2301.69  117.815   0.0000   0.0000  447.697   11.489  ?   ?  0.000000 11.48883 
1 1 1    2   16   36 o  162.466   11.707  316.057   43.310   0.0000   0.0000  316.057   43.310  ?   ?   162.466   11.707 0.000000 11.70710 
1 1 1    2   16   39 f  128.827   10.704  201.997   31.328   0.0000   0.0000  201.997   31.328  ?   ?   128.827   10.704 0.000000 10.70426 
1 1 1    2   17    0 f  484.661   17.009  2701.57  188.682   0.0000   0.0000  2701.57  188.682  ?   ?   484.661   17.009 0.000000 17.00851 
1 1 1    2   17    1 o  600.339   14.385  4137.41  197.980  4458.03  279.221  3813.26  280.756  622.453   19.592  575.425   21.320 47.02869 28.95529 
1 1 1    2   17    2 o  425.355   10.783  2076.93  105.058  2124.88  147.774  2027.93  149.387  429.941   15.016  419.962   15.544 9.979523 21.61222 
1 1 1    2   17    3 o  423.922   15.124  2065.94  146.744  2065.94  146.744   0.0000   0.0000  423.922   15.124  ?   ?  0.000000 15.12421 
1 1 1    2   17    4 o  606.843   20.439  4238.68  283.927  4238.68  283.927   0.0000   0.0000  606.843   20.439  ?   ?  0.000000 20.43858 
1 1 1    2   17    5 o  205.628   6.8503  485.361   32.247  503.415   44.802  465.953   46.450  209.294   9.3615  201.293   10.098 8.000168 13.76999 
1 1 1    2   17    6 o  193.216   6.6875  428.567   29.577  465.804   40.965  388.019   42.747  201.333   8.8976  183.636   10.194 17.69786 13.53118 
1 1 1    2   17    7 o  524.767   12.844  3160.47  154.512  3416.72  217.184  2897.85  219.866  545.062   17.404  501.741   19.150 43.32092 25.87710 
1 1 1    2   17    8 o  575.393   19.698  3811.04  259.445   0.0000   0.0000  3811.04  259.445  ?   ?   575.393   19.698 0.000000 19.69798 
1 1 1    2   17    9 o  645.167   21.788  4795.41  321.781   0.0000   0.0000  4795.41  321.781  ?   ?   645.167   21.788 0.000000 21.78781 
1 1 1    2   17   10 o  621.956   15.006  4442.81  213.956  4873.14  300.501  4000.37  304.703  650.547   20.174  589.000   22.608 61.54688 30.30064 
1 1 1    2   17   11 o  549.846   18.721  3481.15  235.627  3481.15  235.627   0.0000   0.0000  549.846   18.721  ?   ?  0.000000 18.72057 
1 1 1    2   17   12 o  633.095   15.472  4606.00  224.557  4606.00  224.557   0.0000   0.0000  633.095   15.472  ?   ?  0.000000 15.47245 
1 1 1    2   17   13 o  437.750   11.542  2201.51  115.726  2201.51  115.726   0.0000   0.0000  437.750   11.542  ?   ?  0.000000 11.54206 
1 1 1    2   18    0 o  311.516   8.6177  1113.81   61.483  1111.14   86.299  1116.56   87.616  310.938   12.130  311.686   12.286 -0.7476807 17.26537 
1 1 1    2   18    1 o  443.422   11.131  2257.31  113.056  2270.59  159.074  2243.75  160.709  444.384   15.639  441.723   15.896 2.660980 22.29991 
1 1 1    2   18    2 o  617.352   14.748  4375.86  208.718  4697.49  294.273  4050.28  296.079  638.863   20.118  592.954   21.819 45.90881 29.67808 
1 1 1    2   18    3 o  603.663   14.470  4183.73  200.245  4517.49  282.190  3845.20  284.198  626.542   19.671  577.764   21.495 48.77838 29.13714 
1 1 1    2   18    4 o  435.589   15.428  2181.61  153.811  2181.61  153.811   0.0000   0.0000  435.589   15.428  ?   ?  0.000000 15.42752 
1 1 1    2   18    5 o  227.298   9.9896  593.806   51.926  593.806   51.926   0.0000   0.0000  227.298   9.9896  ?   ?  0.000000 9.989616 
1 1 1    2   18    6 o  791.776   18.363  7205.83  333.309  7122.48  470.038  7290.12  472.713  785.637   26.135  794.871   25.977 -9.233765 36.84850 
1 1 1    2   18    7 o  571.938   13.793  3755.57  180.848  3956.81  254.359  3549.85  257.179  586.334   18.948  555.165   20.241 31.16901 27.72650 
1 1 1    2   18    8 o  620.147   14.867  4416.95  211.350  4785.77  297.397  4040.60  300.415  644.673   20.148  592.010   22.175 52.66254 29.96108 
1 1 1    2   18    9 f  163.561   9.1853  307.855   34.302   0.0000   0.0000  307.855   34.302  ?   ?   163.561   9.1853 0.000000 9.185315 
1 1 1    2   18   10 o  424.392   15.442  2072.31  149.983   0.0000   0.0000  2072.31  149.983  ?   ?   424.392   15.442 0.000000 15.44190 
1 1 1    2   18   11 o  125.476   5.8280  180.922   16.718  134.800   22.598  236.684   24.848  108.001   9.2154  143.450   7.5828 -35.44917 11.93411 
1 1 1    2   18   12 o  374.577   13.793  1614.38  118.234  1614.38  118.234   0.0000   0.0000  374.577   13.793  ?   ?  0.000000 13.79255 
1 1 1    2   18   13 o  327.798   9.2354  1234.18   69.331  1234.18   69.331   0.0000   0.0000  327.798   9.2354  ?   ?  0.000000 9.235385 
1 1 1    2   18   14 o  606.446   21.165  4254.09  293.797  4254.09  293.797   0.0000   0.0000  606.446   21.165  ?   ?  0.000000 21.16519 
1 1 1    2   19    0 o  631.179   14.985  4575.14  216.829  4658.13  305.828  4491.26  307.463  635.949   21.006  624.368   21.513 11.58105 30.06795 
1 1 1    2   19    1 o  186.579   6.6049  399.666   28.206  410.960   39.277  387.638   40.531  189.066   9.0887  183.572   9.6654 5.493484 13.26738 
1 1 1    2   19    2 o  499.668   12.290  2865.46  140.775  3038.32  198.129  2689.22  200.057  513.954   16.839  483.359   18.086 30.59506 24.71160 
1 1 1    2   19    3 o  307.890   8.5446  1088.10   60.251  1094.90   84.287  1080.99   86.161  308.646   11.935  306.652   12.281 1.994080 17.12518 
1 1 1    2   19    4 o  872.838   20.152  8763.88  403.237  8783.17  569.080  8744.44  571.453  871.779   28.514  869.806   28.698 1.972717 40.45502 
1 1 1    2   19    5 o  819.807   26.948  7762.66  505.767  7762.66  505.767   0.0000   0.0000  819.807   26.948  ?   ?  0.000000 26.94825 
1 1 1    2   19    6 o  534.607   18.277  3290.09  223.669  3290.09  223.669   0.0000   0.0000  534.607   18.277  ?   ?  0.000000 18.27728 
1 1 1    2   19    7 o  372.785   9.7507  1595.49   83.257  1628.26  116.440  1561.20  119.091  376.317   13.519  368.423   14.127 7.894318 19.55333 
1 1 1    2   19    8 o  450.645   11.356  2332.43  117.218  2527.05  164.342  2130.88  167.239  468.706   15.316  430.173   16.992 38.53278 22.87581 
1 1 1    2   19    9 o  417.530   10.753  2002.21  102.837  2249.42  143.880  1744.02  147.038  442.256   14.210  389.110   16.521 53.14551 21.79170 
1 1 1    2   19   10 o  699.652   23.492  5656.24  376.253   0.0000   0.0000  5656.24  376.253  ?   ?   699.652   23.492 0.000000 23.49170 
1 1 1    2   19   12 o  387.304   14.145  1727.28  125.379  1727.28  125.379   0.0000   0.0000  387.304   14.145  ?   ?  0.000000 14.14500 
1 1 1    2   19   13 o  324.510   9.3272  1210.05   69.315  1210.05   69.315   0.0000   0.0000  324.510   9.3272  ?   ?  0.000000 9.327218 
1 1 1    2   19   14 o   55.961   9.8385   37.029   12.161   37.029   12.161   0.0000   0.0000   55.961   9.8385  ?   ?  0.000000 9.838502 
1 1 1    2   20    0 o  437.966   11.042  2202.62  110.773  2281.49  155.826  2122.04  157.501  445.378   15.285  429.439   16.027 15.93854 22.14672 
1 1 1    2   20    1 o  222.055   7.1319  566.046   36.258  580.763   50.542  550.443   52.044  224.774   9.8323  218.778   10.407 5.996338 14.31692 
1 1 1    2   20    2 f  593.300   14.146  4042.70  192.394  3943.36  271.014  4143.62  273.172  585.018   20.238  599.758   19.896 -14.73999 28.38029 
1 1 1    2   20    3 o   53.808   5.9188   33.600   7.1805   29.042   9.6327   39.300   10.772   49.579   8.7974   57.941   8.3507 -8.361576 12.12958 
1 1 1    2   20    4 o  654.786   15.513  4926.60  232.859  5097.58  328.134  4753.13  330.503  664.940   21.555  641.890   22.495 23.05029 31.15510 
1 1 1    2   20    5 o  553.998   13.415  3524.73  170.375  3712.88  239.740  3332.74  242.172  567.808   18.442  537.746   19.678 30.06250 26.96926 
1 1 1    2   20    6 f  695.693   23.137  5587.31  368.490  5587.31  368.490   0.0000   0.0000  695.693   23.137  ?   ?  0.000000 23.13732 
1 1 1    2   20    7 o  397.668   14.334  1819.46  130.456  1819.46  130.456   0.0000   0.0000  397.668   14.334  ?   ?  0.000000 14.33363 
1 1 1    2   20    8 o  197.309   6.7749  447.025   30.599  500.217   42.260  388.411   44.362  208.609   8.8571  183.645   10.582 24.96429 13.79966 
1 1 1    2   20    9 o  311.901   8.6303  1117.11   61.649  1147.95   85.752  1084.11   88.692  315.928   11.861  306.934   12.632 8.993591 17.32779 
1 1 1    2   20   10 o  340.404   9.2381  1330.98   72.024  1466.76  100.347  1186.69  103.438  357.082   12.277  320.946   14.093 36.13626 18.69053 
1 1 1    2   20   11 o  130.612   8.8247  196.708   26.268   0.0000   0.0000  196.708   26.268  ?   ?   130.612   8.8247 0.000000 8.824749 
1 1 1    2   20   12 o  426.639   15.625  2099.86  152.566   0.0000   0.0000  2099.86  152.566  ?   ?   426.639   15.625 0.000000 15.62541 
1 1 1    2   20   13 o  426.029   15.359  2094.88  149.755  2094.88  149.755   0.0000   0.0000  426.029   15.359  ?   ?  0.000000 15.35865 
1 1 1    2   20   14 o  182.736   7.1042  383.857   29.704  383.857   29.704   0.0000   0.0000  182.736   7.1042  ?   ?  0.000000 7.104245 
1 1 1    2   21    0 o  457.978   16.288  2414.59  170.737   0.0000   0.0000  2414.59  170.737  ?   ?   457.978   16.288 0.000000 16.28833 
1 1 1    2   21    1 o  270.138   7.9189  837.786   48.987  874.725   68.431  798.961   70.157  275.847   10.843  263.550   11.641 12.29742 15.90817 
1 1 1    2   21    2 o  647.968   15.412  4826.17  228.932  5135.18  322.679  4513.00  324.849  667.236   21.122  625.158   22.705 42.07837 31.01049 
1 1 1    2   21    3 o  548.615   13.228  3457.25  166.367  3400.23  234.124  3515.41  236.449  543.157   18.831  552.311   18.702 -9.153992 26.53999 
1 1 1    2   21    4 o  353.559   9.4092  1435.44   76.195  1494.85  106.691  1373.59  108.855  360.521   12.930  345.489   13.772 15.03210 18.89034 
1 1 1    2   21    5 o   93.135   5.6521   99.833   12.011   75.007   16.507  127.765   17.509   80.335   9.1245  105.288   7.2994 -24.95303 11.68497 
1 1 1    2   21    6 o  340.150   9.1776  1328.73   71.499  1427.40   99.932  1225.26  102.341  352.293   12.393  326.232   13.715 26.06079 18.48479 
1 1 1    2   21    7 o  538.417   18.407  3343.71  226.863  3343.71  226.863   0.0000   0.0000  538.417   18.407  ?   ?  0.000000 18.40709 
1 1 1    2   21    8 o   86.534   7.8115   86.616   15.329   86.616   15.329   0.0000   0.0000   86.534   7.8115  ?   ?  0.000000 7.811507 
1 1 1    2   21    9 o  444.638   11.235  2272.87  114.425  2418.04  160.245  2121.84  163.445  458.056   15.282  428.828   16.658 29.22815 22.60565 
1 1 1    2   21   10 o  121.716   5.8591  170.324   16.300  178.247   22.281  161.202   23.909  124.376   7.8548  118.160   8.8918 6.215202 11.86429 
1 1 1    2   21   11 o  640.082   21.824  4754.01  319.760   0.0000   0.0000  4754.01  319.760  ?   ?   640.082   21.824 0.000000 21.82354 
1 1 1    2   21   12 o  274.851   11.683  870.570   73.442   0.0000   0.0000  870.570   73.442  ?   ?   274.851   11.683 0.000000 11.68252 
1 1 1    2   21   13 o  239.818   10.523  662.639   57.713  662.639   57.713   0.0000   0.0000  239.818   10.523  ?   ?  0.000000 10.52331 
1 1 1    2   21   14 o   94.877   6.2696  103.763   13.560  103.763   13.560   0.0000   0.0000   94.877   6.2696  ?   ?  0.000000 6.269603 
1 1 1    2   21   15 o   80.508   6.3619   74.866   11.646   74.866   11.646   0.0000   0.0000   80.508   6.3619  ?   ?  0.000000 6.361905 
1 1 1    2   22    0 o  518.881   18.059  3104.31  214.490   0.0000   0.0000  3104.31  214.490  ?   ?   518.881   18.059 0.000000 18.05934 
1 1 1    2   22    1 o  175.612   9.3923  354.952   37.674   0.0000   0.0000  354.952   37.674  ?   ?   175.612   9.3923 0.000000 9.392276 
1 1 1    2   22    2 o  211.560   10.062  514.951   48.660   0.0000   0.0000  514.951   48.660  ?   ?   211.560   10.062 0.000000 10.06197 
1 1 1    2   22    3 o  263.425   7.8694  796.862   47.469  892.057   66.383  697.251   67.906  278.547   10.414  246.069   12.075 32.47847 15.94536 
1 1 1    2   22    4 o  775.362   18.224  6927.68  323.933  7483.44  456.833  6365.67  459.398  803.671   24.826  740.390   27.112 63.28040 36.76112 
1 1 1    2   22    5 f  442.991   11.224  2255.63  113.892  2499.00  159.844  2004.66  162.319  465.798   14.989  416.832   17.022 48.96524 22.68099 
1 1 1    2   22    6 o  585.085   14.139  3938.19  189.640  4269.52  266.847  3600.08  269.558  607.975   19.170  557.763   21.120 50.21161 28.52243 
1 1 1    2   22    7 o  194.541   6.7182  434.711   29.916  456.553   41.365  410.756   43.319  199.207   9.0818  188.847   10.042 10.35971 13.53983 
1 1 1    2   22    8 o  164.126   8.6794  310.134   32.540  310.134   32.540   0.0000   0.0000  164.126   8.6794  ?   ?  0.000000 8.679420 
1 1 1    2   22    9 o  157.505   8.5468  285.689   30.744  285.689   30.744   0.0000   0.0000  157.505   8.5468  ?   ?  0.000000 8.546761 
1 1 1    2   22   10 o  553.543   18.933  3549.67  239.899  3549.67  239.899   0.0000   0.0000  553.543   18.933  ?   ?  0.000000 18.93292 
1 1 1    2   22   11 o  197.878   6.8094  449.954   30.843  481.361   42.511  415.047   44.817  204.479   9.0917  189.712   10.344 14.76718 13.77173 
1 1 1    2   22   12 o  310.539   8.6531  1108.89   61.541  1060.45   85.609  1160.69   88.528  303.171   12.344  317.222   12.196 -14.05096 17.35264 
1 1 1    2   22   14 o  471.230   11.994  2561.21  129.466  2561.21  129.466   0.0000   0.0000  471.230   11.994  ?   ?  0.000000 11.99434 
1 1 1    2   22   15 o  492.333   12.420  2798.47  140.065  2798.47  140.065   0.0000   0.0000  492.333   12.420  ?   ?  0.000000 12.41989 
1 1 1    2   22   16 o  625.893   22.167  4598.22  317.550  4598.22  317.550   0.0000   0.0000  625.893   22.167  ?   ?  0.000000 22.16659 
1 1 1    2   23    0 o  623.842   14.775  4479.29  211.295  4210.65  297.698  4751.99  299.947  603.071   21.568  641.031   20.437 -37.96057 29.71292 
1 1 1    2   23    1 o  424.714   10.768  2073.50  104.758  2077.70  147.079  2069.18  149.244  424.554   15.136  423.641   15.393 0.9131470 21.58807 
1 1 1    2   23    2 o  124.435   8.6870  178.607   24.625   0.0000   0.0000  178.607   24.625  ?   ?   124.435   8.6870 0.000000 8.687009 
1 1 1    2   23    3 o  378.768   14.134  1653.41  122.509   0.0000   0.0000  1653.41  122.509  ?   ?   378.768   14.134 0.000000 14.13377 
1 1 1    2   23    4 o  523.703   12.915  3154.91  155.055  3583.46  218.129  2717.20  220.450  557.136   17.099  484.438   19.893 72.69812 26.23164 
1 1 1    2   23    5 o  441.054   11.145  2237.44  112.598  2371.49  157.983  2099.05  160.523  453.414   15.221  426.312   16.456 27.10172 22.41584 
1 1 1    2   23    6 o  399.909   10.266  1839.01   94.033  1823.07  131.655  1855.60  134.352  397.544   14.470  401.051   14.638 -3.506958 20.58294 
1 1 1    2   23    7 o  359.722   9.5801  1487.79   78.931  1617.58  110.308  1351.62  112.991  374.640   12.863  342.168   14.437 32.47195 19.33613 
1 1 1    2   23    8 o  436.727   11.085  2195.14  110.893  2344.64  155.350  2039.82  158.345  450.596   15.060  419.939   16.480 30.65753 22.32515 
1 1 1    2   23    9 o  344.095   12.898  1365.89  101.564  1365.89  101.564   0.0000   0.0000  344.095   12.898  ?   ?  0.000000 12.89824 
1 1 1    2   23   10 o  272.146   11.059  853.743   68.850  853.743   68.850   0.0000   0.0000  272.146   11.059  ?   ?  0.000000 11.05884 
1 1 1    2   23   11 o  345.548   9.2959  1373.85   73.570  1401.08  102.650  1345.09  105.497  348.354   12.876  341.186   13.515 7.168121 18.66674 
1 1 1    2   23   12 o  156.548   6.3017  281.795   22.569  271.628   31.000  293.262   32.922  153.455   8.8496  159.447   9.0439 -5.991837 12.65339 
1 1 1    2   23   13 o  450.458   11.502  2340.30  118.675  2533.76  166.485  2140.45  169.213  467.533   15.555  429.121   17.236 38.41248 23.21722 
1 1 1    2   23   15 o  563.535   14.050  3675.25  181.511  3675.25  181.511   0.0000   0.0000  563.535   14.050  ?   ?  0.000000 14.05023 
1 1 1    2   23   16 o  390.383   10.737  1758.75   95.995  1758.75   95.995   0.0000   0.0000  390.383   10.737  ?   ?  0.000000 10.73667 
1 1 1    2   24    0 o  629.040   14.987  4561.31  216.114  4602.82  304.526  4519.19  306.748  629.801   21.122  623.916   21.479 5.884399 30.12427 
1 1 1    2   24    1 o  514.951   12.639  3051.92  149.204  3206.87  209.969  2893.87  212.058  526.618   17.416  499.936   18.535 26.68204 25.43386 
1 1 1    2   24    2 o  595.252   14.377  4083.25  196.180  4455.06  276.332  3705.42  278.562  620.083   19.463  564.761   21.555 55.32245 29.04243 
1 1 1    2   24    3 o  469.203   16.688  2545.46  179.212   0.0000   0.0000  2545.46  179.212  ?   ?   469.203   16.688 0.000000 16.68782 
1 1 1    2   24    4 o  123.919   8.5900  177.218   24.251   0.0000   0.0000  177.218   24.251  ?   ?   123.919   8.5900 0.000000 8.589998 
1 1 1    2   24    5 o  162.396   6.3689  303.110   23.664  320.156   32.959  284.972   33.999  166.721   8.6531  157.186   9.4792 9.535004 12.83477 
1 1 1    2   24    6 o  490.414   12.145  2769.30  136.540  2913.68  191.706  2620.66  194.518  501.755   16.690  475.488   17.877 26.26721 24.45683 
1 1 1    2   24    7 o  232.589   7.2803  621.760   38.771  629.050   53.707  613.825   56.027  233.665   10.050  230.745   10.620 2.919754 14.62137 
1 1 1    2   24    8 o  209.797   6.9811  505.921   33.529  566.907   46.349  438.977   48.561  221.884   9.1316  194.992   10.907 26.89192 14.22498 
1 1 1    2   24    9 o  406.995   10.543  1907.80   98.282  2102.68  137.555  1704.54  140.476  426.500   14.088  383.473   16.015 43.02667 21.32966 
1 1 1    2   24   10 o  231.674   10.117  618.883   53.604  618.883   53.604   0.0000   0.0000  231.674   10.117  ?   ?  0.000000 10.11744 
1 1 1    2   24   11 o  123.356   5.9086  175.077   16.660  192.680   22.821  154.991   24.378  129.258   7.7371  115.705   9.2680 13.55380 12.07307 
1 1 1    2   24   12 o  130.827   6.0737  196.938   18.166  221.046   24.970  169.832   26.478  138.448   7.9003  121.091   9.6172 17.35725 12.44612 
1 1 1    2   24   13 o  161.712   6.4253  300.822   23.772  256.539   32.824  349.668   34.474  148.955   9.6648  174.128   8.6636 -25.17258 12.97944 
1 1 1    2   24   14 o  146.416   8.8777  247.628   29.658  247.628   29.658   0.0000   0.0000  146.416   8.8777  ?   ?  0.000000 8.877668 
1 1 1    2   24   15 o  377.904   15.049  1660.14  130.110  1660.14  130.110   0.0000   0.0000  377.904   15.049  ?   ?  0.000000 15.04875 
1 1 1    2   24   16 o  461.275   12.012  2462.05  126.917  2462.05  126.917   0.0000   0.0000  461.275   12.012  ?   ?  0.000000 12.01247 
1 1 1    2   25    0 o  181.063   9.2993  377.821   38.470  377.821   38.470   0.0000   0.0000  181.063   9.2993  ?   ?  0.000000 9.299301 
1 1 1    2   25    1 o  257.551   7.8270  762.547   46.158  857.100   64.288  661.937   66.315  272.784   10.299  239.431   12.121 33.35332 15.90575 
1 1 1    2   25    2 o  297.890   8.4615  1020.39   57.725  1129.14   80.738  906.666   82.564  312.998   11.271  280.179   12.889 32.81921 17.12173 
1 1 1    2   25    3 o  232.772   7.3949  622.844   39.410  711.286   55.028  529.711   56.469  248.523   9.6772  214.179   11.544 34.34441 15.06331 
1 1 1    2   25    4 o  156.368   9.0484  282.005   32.297   0.0000   0.0000  282.005   32.297  ?   ?   156.368   9.0484 0.000000 9.048390 
1 1 1    2   25    5 o  219.978   10.264  558.006   51.619   0.0000   0.0000  558.006   51.619  ?   ?   219.978   10.264 0.000000 10.26442 
1 1 1    2   25    6 o  383.722   10.085  1695.47   88.641  1880.90  124.092  1502.29  126.662  403.472   13.435  360.077   15.380 43.39505 20.42159 
1 1 1    2   25    7 f  195.547   6.7845  439.636   30.368  504.749   41.988  368.218   43.974  209.342   8.7686  178.494   10.797 30.84840 13.90913 
1 1 1    2   25    8 o  211.854   6.9821  516.065   33.863  537.274   46.808  492.776   49.051  215.887   9.4810  206.615   10.389 9.272034 14.06498 
1 1 1    2   25    9 o  326.399   8.9735  1226.46   67.080  1331.83   93.548  1114.93   96.241  339.563   12.037  310.318   13.561 29.24579 18.13264 
1 1 1    2   25   10 o  256.032   7.6678  754.142   44.955  731.427   62.344  778.745   64.883  251.682   10.831  259.694   10.923 -8.011780 15.38235 
1 1 1    2   25   11 o  282.275   11.396  920.693   73.592  920.693   73.592   0.0000   0.0000  282.275   11.396  ?   ?  0.000000 11.39596 
1 1 1    2   25   12 o  191.839   6.7724  423.379   29.737  407.999   41.097  440.280   43.082  187.973   9.5686  195.274   9.6539 -7.300385 13.59250 
1 1 1    2   25   13 o  101.256   5.9124  118.148   13.664  125.017   18.837  110.520   19.851  103.950   7.9656   97.568   8.9755 6.381538 12.00044 
1 1 1    2   25   14 o  311.450   12.454  1124.00   88.737  1124.00   88.737   0.0000   0.0000  311.450   12.454  ?   ?  0.000000 12.45354 
1 1 1    2   25   15 o  175.213   10.690  355.812   42.732  355.812   42.732   0.0000   0.0000  175.213   10.690  ?   ?  0.000000 10.68963 
1 1 1    2   25   17 o  219.129   7.9283  553.730   39.761  553.730   39.761   0.0000   0.0000  219.129   7.9283  ?   ?  0.000000 7.928259 
1 1 1    2   26    0 o  260.281   10.904  781.647   64.919  781.647   64.919   0.0000   0.0000  260.281   10.904  ?   ?  0.000000 10.90420 
1 1 1    2   26    1 o  302.583   11.943  1057.21   82.680  1057.21   82.680   0.0000   0.0000  302.583   11.943  ?   ?  0.000000 11.94289 
1 1 1    2   26    2 o  292.416   8.3341  983.725   55.811  985.301   77.724  982.047   80.190  292.143   11.629  291.587   12.022 0.5551453 16.72598 
1 1 1    2   26    3 o  275.962   8.0828  876.062   51.079  962.413   71.384  785.460   73.120  288.854   10.799  260.662   12.271 28.19217 16.34624 
1 1 1    2   26    4 o  195.814   6.8265  440.920   30.597  486.918   42.624  392.019   43.948  205.543   9.0682  184.207   10.450 21.33583 13.83605 
1 1 1    2   26    5 o   49.996   9.0840   29.643   10.028   0.0000   0.0000   29.643   10.028  ?   ?    49.996   9.0840 0.000000 9.084002 
1 1 1    2   26    6 o  178.119   9.4631  366.182   38.502   0.0000   0.0000  366.182   38.502  ?   ?   178.119   9.4631 0.000000 9.463064 
1 1 1    2   26    7 o  305.046   8.6320  1071.28   60.303  1227.89   84.098  905.540   86.515  326.109   11.266  279.518   13.542 46.59091 17.61551 
1 1 1    2   26    8 o  174.603   6.4802  350.656   25.893  377.107   35.684  321.244   37.630  180.841   8.6325  166.712   9.8906 14.12914 13.12799 
1 1 1    2   26    9 o   18.407   6.7867   3.0421   3.7761   4.2230   5.5525   2.0259   5.1506   22.038   8.2102   19.244   7.7016 2.793905 11.25709 
1 1 1    2   26   10 o  139.952   6.0433  225.373   19.343  222.029   26.505  229.184   28.294  138.662   8.3772  140.832   8.8079 -2.170197 12.15554 
1 1 1    2   26   11 o   93.196   5.7056  100.114   12.131   98.882   16.559  101.541   17.823   92.382   7.8947   93.560   8.3991 -1.177650 11.52702 
1 1 1    2   26   12 o  186.089   9.3197  400.023   39.631  400.023   39.631   0.0000   0.0000  186.089   9.3197  ?   ?  0.000000 9.319712 
1 1 1    2   26   14 o  159.919   9.1222  295.794   33.304  295.794   33.304   0.0000   0.0000  159.919   9.1222  ?   ?  0.000000 9.122178 
1 1 1    2   26   16 o  239.886   12.059  668.907   66.103  668.907   66.103   0.0000   0.0000  239.886   12.059  ?   ?  0.000000 12.05908 
1 1 1    2   26   17 o  194.534   7.6185  436.563   33.910  436.563   33.910   0.0000   0.0000  194.534   7.6185  ?   ?  0.000000 7.618468 
1 1 1    2   27    0 o  373.014   9.8150  1603.61   83.856  1607.96  117.466  1599.09  119.749  372.536   13.778  371.415   14.090 1.121216 19.70678 
1 1 1    2   27    1 o  336.994   12.849  1314.31   99.079  1314.31   99.079   0.0000   0.0000  336.994   12.849  ?   ?  0.000000 12.84855 
1 1 1    2   27    2 o  148.998   8.7183  256.305   29.649  256.305   29.649   0.0000   0.0000  148.998   8.7183  ?   ?  0.000000 8.718294 
1 1 1    2   27    3 o  390.984   10.233  1762.79   91.637  1926.87  128.408  1592.51  130.813  407.811   13.755  370.174   15.449 37.63773 20.68498 
1 1 1    2   27    4 o  338.586   9.2579  1320.88   71.791  1514.50  100.469  1118.88  102.622  361.911   12.127  310.418   14.461 51.49310 18.87249 
1 1 1    2   27    5 o   82.856   5.9552   79.244   11.236   88.436   16.119   70.558   15.671   87.307   8.1479   77.785   8.9509 9.521851 12.10404 
1 1 1    2   27    6 o   78.666   8.4422   72.017   14.987   0.0000   0.0000   72.017   14.987  ?   ?    78.666   8.4422 0.000000 8.442241 
1 1 1    2   27    7 o  250.109   10.979  723.244   62.798   0.0000   0.0000  723.244   62.798  ?   ?   250.109   10.979 0.000000 10.97944 
1 1 1    2   27    8 o  269.959   7.9814  839.176   49.340  917.975   68.645  754.957   70.967  281.868   10.643  255.258   12.163 26.60992 16.16154 
1 1 1    2   27    9 o  242.514   7.4833  677.053   41.554  701.198   57.630  650.907   59.971  246.347   10.227  237.171   11.061 9.176697 15.06416 
1 1 1    2   27   10 o  386.482   10.112  1724.48   89.515  1774.93  125.227  1671.77  128.005  390.818   14.000  378.987   14.762 11.83133 20.34466 
1 1 1    2   27   11 o  348.910   9.3696  1404.76   74.875  1368.10  104.644  1443.22  107.181  343.154   13.328  352.476   13.288 -9.322083 18.82026 
1 1 1    2   27   12 o  239.794   10.508  665.586   57.621  665.586   57.621   0.0000   0.0000  239.794   10.508  ?   ?  0.000000 10.50756 
1 1 1    2   27   13 o  197.701   9.7098  452.297   43.872  452.297   43.872   0.0000   0.0000  197.701   9.7098  ?   ?  0.000000 9.709847 
1 1 1    2   27   14 f  217.904   10.550  550.402   52.546   0.0000   0.0000  550.402   52.546  ?   ?   217.904   10.550 0.000000 10.55031 
1 1 1    2   27   15 o  262.162   11.441  798.037   68.592  798.037   68.592   0.0000   0.0000  262.162   11.441  ?   ?  0.000000 11.44061 
1 1 1    2   27   16 o  251.472   8.2823  730.077   47.681  730.077   47.681   0.0000   0.0000  251.472   8.2823  ?   ?  0.000000 8.282325 
1 1 1    2   27   17 o  149.535   10.833  260.424   36.883  260.424   36.883   0.0000   0.0000  149.535   10.833  ?   ?  0.000000 10.83269 
1 1 1    2   27   18 o  333.225   9.8596  1285.90   75.234  1285.90   75.234   0.0000   0.0000  333.225   9.8596  ?   ?  0.000000 9.859551 
1 1 1    2   28    0 o   88.240   6.3481   89.920   12.756   80.288   17.363  101.213   18.801   82.972   9.2875   93.334   8.8944 -10.36160 12.85953 
1 1 1    2   28    1 o  127.921   6.1864  188.425   18.088  153.445   24.774  228.361   26.471  115.013   9.4802  140.627   8.2473 -25.61416 12.56552 
1 1 1    2   28    2 o  366.864   13.651  1561.85  114.606  1561.85  114.606   0.0000   0.0000  366.864   13.651  ?   ?  0.000000 13.65088 
1 1 1    2   28    3 f  130.216   8.6051  196.061   25.543  196.061   25.543   0.0000   0.0000  130.216   8.6051  ?   ?  0.000000 8.605094 
1 1 1    2   28    4 o   91.419   6.2945   96.478   13.111  101.029   17.775   91.046   19.417   93.310   8.3995   88.342   9.7497 4.968307 12.86887 
1 1 1    2   28    5 o  201.660   6.9271  468.068   31.976  527.927   44.453  403.887   46.030  213.873   9.0874  186.732   10.799 27.14024 14.11379 
1 1 1    2   28    6 o  376.660   9.9583  1637.56   85.912  1775.90  120.217  1493.16  122.821  391.158   13.426  358.073   14.996 33.08438 20.12800 
1 1 1    2   28    7 o  326.182   12.877  1234.76   96.099   0.0000   0.0000  1234.76   96.099  ?   ?   326.182   12.877 0.000000 12.87702 
1 1 1    2   28    8 o  349.575   13.509  1420.43  108.057   0.0000   0.0000  1420.43  108.057  ?   ?   349.575   13.509 0.000000 13.50931 
1 1 1    2   28    9 o  333.513   9.2025  1283.75   70.291  1482.33   98.232  1075.38  100.625  357.555   12.001  303.663   14.497 53.89270 18.81985 
1 1 1    2   28   10 f  210.160   7.0007  508.690   33.681  520.499   46.580  495.752   48.758  212.144   9.6028  206.886   10.313 5.257446 14.09158 
1 1 1    2   28   11 o  190.321   9.3612  419.065   40.718  419.065   40.718   0.0000   0.0000  190.321   9.3612  ?   ?  0.000000 9.361211 
1 1 1    2   28   12 o   65.949   5.8675   50.387   8.7783   38.879   12.176   62.844   12.667   57.260   9.6163   73.478   7.6313 -16.21814 12.27645 
1 1 1    2   28   14 o   82.724   8.2859   79.702   15.502   79.702   15.502   0.0000   0.0000   82.724   8.2859  ?   ?  0.000000 8.285876 
1 1 1    2   28   15 o  162.177   9.3705  304.969   34.689  304.969   34.689   0.0000   0.0000  162.177   9.3705  ?   ?  0.000000 9.370451 
1 1 1    2   28   16 o  181.828   7.3978  381.613   30.772  381.613   30.772   0.0000   0.0000  181.828   7.3978  ?   ?  0.000000 7.397751 
1 1 1    2   28   17 o  262.505   12.853  805.174   77.111  805.174   77.111   0.0000   0.0000  262.505   12.853  ?   ?  0.000000 12.85294 
1 1 1    2   28   18 o   75.468   10.704   67.365   17.999   67.365   17.999   0.0000   0.0000   75.468   10.704  ?   ?  0.000000 10.70361 
1 1 1    2   28   19 o   86.518   10.055   87.947   19.572   87.947   19.572   0.0000   0.0000   86.518   10.055  ?   ?  0.000000 10.05509 
1 1 1    2   29    0 o   31.525   10.117   11.183   8.2833   12.110   11.068   10.004   12.489   33.970   11.716   33.302   12.331 0.6679764 17.00908 
1 1 1    2   29    1 o   42.772   8.5571   21.819   8.0973   21.205   10.844   22.594   12.174   42.079   11.088   43.492   11.878 -1.412910 16.24865 
1 1 1    2   29    2 o   69.407   6.7778   55.917   10.647   47.423   14.047   67.386   16.322   63.347   10.005   75.838   9.6036 -12.49141 13.86802 
1 1 1    2   29    3 o  208.625   9.7680  503.340   46.587  503.340   46.587   0.0000   0.0000  208.625   9.7680  ?   ?  0.000000 9.768039 
1 1 1    2   29    4 o  286.862   11.518  953.774   75.590  953.774   75.590   0.0000   0.0000  286.862   11.518  ?   ?  0.000000 11.51798 
1 1 1    2   29    5 o   94.378   6.2449  102.837   13.435  103.092   18.201  102.532   19.915   94.205   8.5201   93.813   9.3862 0.3914871 12.67645 
1 1 1    2   29    6 o  149.396   6.2743  257.047   21.441  283.785   29.796  228.337   30.876  156.715   8.3236  140.316   9.6577 16.39897 12.74963 
1 1 1    2   29    7 o  158.145   6.3682  288.047   23.040  323.263   31.964  249.961   33.241  167.270   8.3622  146.775   9.9377 20.49493 12.98790 
1 1 1    2   29    8 o  105.498   8.5127  129.143   20.413   0.0000   0.0000  129.143   20.413  ?   ?   105.498   8.5127 0.000000 8.512718 
1 1 1    2   29    9 o  117.393   8.6144  159.795   23.021   0.0000   0.0000  159.795   23.021  ?   ?   117.393   8.6144 0.000000 8.614421 
1 1 1    2   29   10 o   46.408   9.1889   25.729   9.4299   25.729   9.4299   0.0000   0.0000   46.408   9.1889  ?   ?  0.000000 9.188868 
1 1 1    2   29   11 o   88.089   5.7530   89.587   11.554   80.547   15.783  100.026   16.960   83.148   8.3951   92.801   8.0517 -9.653069 11.63218 
1 1 1    2   29   12 o  117.262   8.7574  159.610   23.371   0.0000   0.0000  159.610   23.371  ?   ?   117.262   8.7574 0.000000 8.757443 
1 1 1    2   29   13 o   35.506   9.2912   15.105   7.6488   15.105   7.6488   0.0000   0.0000   35.506   9.2912  ?   ?  0.000000 9.291222 
1 1 1    2   29   14 o  120.486   8.6231  168.477   23.660  168.477   23.660   0.0000   0.0000  120.486   8.6231  ?   ?  0.000000 8.623113 
1 1 1    2   29   15 o  144.872   9.1277  243.597   30.160  243.597   30.160   0.0000   0.0000  144.872   9.1277  ?   ?  0.000000 9.127656 
1 1 1    2   29   16 o  215.154   11.787  540.255   57.916  540.255   57.916   0.0000   0.0000  215.154   11.787  ?   ?  0.000000 11.78720 
1 1 1    2   29   17 o  185.147   7.5554  396.198   32.001  396.198   32.001   0.0000   0.0000  185.147   7.5554  ?   ?  0.000000 7.555417 
1 1 1    2   29   18 o  417.245   16.918  2070.65  161.488  2070.65  161.488   0.0000   0.0000  417.245   16.918  ?   ?  0.000000 16.91804 
1 1 1    2   29   19 o  225.788   12.356  597.876   63.714  597.876   63.714   0.0000   0.0000  225.788   12.356  ?   ?  0.000000 12.35644 
1 1 1    2   30    0 o  161.700   6.5491  301.267   24.227  320.691   33.571  280.157   34.997  166.495   8.8270  155.400   9.8750 11.09523 13.24508 
1 1 1    2   30    1 o  251.996   7.6801  732.139   44.315  696.067   61.426  771.294   63.996  244.960   10.966  257.914   10.848 -12.95396 15.42521 
1 1 1    2   30    2 o  103.405   6.2757  123.414   14.807  128.016   20.443  118.336   21.474  105.015   8.5662  100.806   9.4007 4.209389 12.71822 
1 1 1    2   30    3 o  104.743   6.2071  126.603   14.838  121.035   19.913  133.553   22.247  102.087   8.5886  107.183   9.1413 -5.096001 12.54296 
1 1 1    2   30    4 o  171.699   9.1056  341.252   35.712  341.252   35.712   0.0000   0.0000  171.699   9.1056  ?   ?  0.000000 9.105579 
1 1 1    2   30    5 o  244.812   10.540  694.898   59.016  694.898   59.016   0.0000   0.0000  244.812   10.540  ?   ?  0.000000 10.54030 
1 1 1    2   30    6 o  176.105   6.6209  357.379   26.682  359.285   36.638  355.226   38.934  176.160   9.1033  175.033   9.7414 1.127335 13.33286 
1 1 1    2   30    7 f  114.665   6.0916  151.642   15.955  177.906   22.469  124.926   22.661  123.975   7.9476  103.518   9.6607 20.45717 12.50972 
1 1 1    2   30    8 o  115.587   6.0391  154.079   15.947  179.755   22.220  126.809   22.899  124.631   7.8165  104.285   9.6894 20.34566 12.44920 
1 1 1    2   30   10 o   55.716   8.9527   36.745   11.048   0.0000   0.0000   36.745   11.048  ?   ?    55.716   8.9527 0.000000 8.952732 
1 1 1    2   30   11 o  150.306   9.1496  262.105   31.377   0.0000   0.0000  262.105   31.377  ?   ?   150.306   9.1496 0.000000 9.149586 
1 1 1    2   30   12 o   74.801   5.8836   64.758   10.008   60.225   13.908   69.624   14.412   71.703   8.6350   77.230   8.2685 -5.527664 11.95539 
1 1 1    2   30   13 o   60.554   6.0296   42.607   8.2590   47.512   11.412   37.211   11.968   63.676   7.9933   55.918   9.6871 7.757767 12.55913 
1 1 1    2   30   14 o   74.648   5.9631   64.530   10.120   50.502   14.023   79.773   14.618   65.356   9.6496   82.783   7.7944 -17.42657 12.40433 
1 1 1    2   30   15 o  144.263   9.1390  241.859   30.069  241.859   30.069   0.0000   0.0000  144.263   9.1390  ?   ?  0.000000 9.138973 
1 1 1    2   30   16 o  105.678   6.8070  129.284   16.403  129.284   16.403   0.0000   0.0000  105.678   6.8070  ?   ?  0.000000 6.807003 
1 1 1    2   30   17 o  217.901   8.1270  549.787   40.525  549.787   40.525   0.0000   0.0000  217.901   8.1270  ?   ?  0.000000 8.126999 
1 1 1    2   30   18 o  107.124   12.079  135.849   29.146  135.849   29.146   0.0000   0.0000  107.124   12.079  ?   ?  0.000000 12.07870 
1 1 1    2   30   19 o   75.851   7.6197   67.207   13.070   67.207   13.070   0.0000   0.0000   75.851   7.6197  ?   ?  0.000000 7.619691 
1 1 1    2   31    0 o  180.353   6.7101  375.003   27.694  379.071   38.199  370.495   40.209  180.863   9.2438  178.668   9.8552 2.195862 13.51194 
1 1 1    2   31    1 o  241.464   7.5730  672.728   41.868  687.994   58.086  656.222   60.402  243.478   10.431  237.578   11.121 5.899841 15.24744 
1 1 1    2   31    2 o  220.608   7.2734  561.349   36.733  624.568   51.002  493.209   52.950  232.183   9.6028  205.855   11.263 26.32832 14.80123 
1 1 1    2   31    3 o  105.492   6.2326  128.489   15.005  126.265   20.628  130.988   21.868  104.209   8.7146  106.091   9.0785 -1.881538 12.58429 
1 1 1    2   31    4 o   48.723   8.3132   28.151   8.9526   26.857   11.905   29.835   13.582   47.181   11.179   49.684   12.050 -2.502625 16.43711 
1 1 1    2   31    5 o  178.387   9.2235  368.844   37.591  368.844   37.591   0.0000   0.0000  178.387   9.2235  ?   ?  0.000000 9.223541 
1 1 1    2   31    6 o  259.385   10.909  781.918   64.725  781.918   64.725   0.0000   0.0000  259.385   10.909  ?   ?  0.000000 10.90937 
1 1 1    2   31    7 o   84.045   6.3407   81.760   12.127   95.747   16.420   64.980   17.985   90.753   7.9735   74.072   10.919 16.68079 13.52028 
1 1 1    2   31    8 o   84.833   8.4984   83.935   16.305   83.935   16.305   0.0000   0.0000   84.833   8.4984  ?   ?  0.000000 8.498428 
1 1 1    2   31    9 o  189.275   6.8015  413.215   29.464  463.252   40.863  359.029   42.523  199.980   8.9360  175.608   10.612 24.37244 13.87356 
1 1 1    2   31   10 o   69.880   8.7091   57.288   13.650   0.0000   0.0000   57.288   13.650  ?   ?    69.880   8.7091 0.000000 8.709132 
1 1 1    2   31   11 o  106.515   8.6638  131.992   20.973   0.0000   0.0000  131.992   20.973  ?   ?   106.515   8.6638 0.000000 8.663842 
1 1 1    2   31   12 o  105.155   6.0294  127.701   14.474  127.230   20.164  128.201   20.788  104.579   8.4836  104.937   8.7201 -0.3576508 12.16602 
1 1 1    2   31   13 o  101.011   5.9951  117.877   13.820  101.369   19.132  135.891   19.985   93.142   9.0749  108.147   8.1202 -15.00491 12.17755 
1 1 1    2   31   14 o  183.274   6.9210  387.951   29.026  328.405   40.266  452.369   41.880  167.745   10.524  197.345   9.2833 -29.60020 14.03335 
1 1 1    2   31   15 o   46.500   9.0990   25.907   9.3519   25.907   9.3519   0.0000   0.0000   46.500   9.0990  ?   ?  0.000000 9.099002 
1 1 1    2   31   16 f   75.068   10.203   66.698   17.104   66.698   17.104   0.0000   0.0000   75.068   10.203  ?   ?  0.000000 10.20290 
1 1 1    2   31   17 o  108.743   7.4666  137.360   18.500  137.360   18.500   0.0000   0.0000  108.743   7.4666  ?   ?  0.000000 7.466563 
1 1 1    2   31   18 o  114.662   7.4971  152.796   19.598  152.796   19.598   0.0000   0.0000  114.662   7.4971  ?   ?  0.000000 7.497053 
1 1 1    2   32    0 o  153.401   9.4754  273.466   33.159   0.0000   0.0000  273.466   33.159  ?   ?   153.401   9.4754 0.000000 9.475368 
1 1 1    2   32    1 f  219.860   7.2515  557.940   36.499  571.251   50.389  543.249   52.939  221.800   9.9353  216.054   10.722 5.745529 14.61741 
1 1 1    2   32    2 o   76.144   6.5721   67.269   11.360   66.909   15.385   67.701   16.844   75.528   9.0667   75.810   9.9308 -0.2824707 13.44718 
1 1 1    2   32    3 o   52.959   7.8331   33.054   9.2233   33.513   12.805   32.559   13.296   52.769   10.945   51.924   11.476 0.8456497 15.85827 
1 1 1    2   32    4 o  100.006   6.2716  115.595   14.306  116.536   19.108  114.395   21.580  100.087   8.4057   98.927   9.6376 1.159439 12.78820 
1 1 1    2   32    5 o  163.246   6.5512  307.442   24.467  306.513   33.534  308.499   35.778  162.527   9.0359  162.922   9.6222 -0.3947754 13.19974 
1 1 1    2   32    6 o  151.739   8.8541  267.172   30.665  267.172   30.665   0.0000   0.0000  151.739   8.8541  ?   ?  0.000000 8.854060 
1 1 1    2   32    7 o  135.643   8.6661  213.577   26.807  213.577   26.807   0.0000   0.0000  135.643   8.6661  ?   ?  0.000000 8.666121 
1 1 1    2   32    8 o  148.875   6.4173  255.749   21.850  263.839   29.746  246.268   32.202  150.812   8.6399  145.456   9.7128 5.356125 12.99949 
1 1 1    2   32    9 o  100.307   8.6035  117.198   19.593   0.0000   0.0000  117.198   19.593  ?   ?   100.307   8.6035 0.000000 8.603547 
1 1 1    2   32   10 o  131.348   6.2221  199.148   18.682  245.381   26.084  150.453   26.770  145.546   7.8467  113.341   10.419 32.20497 13.04355 
1 1 1    2   32   11 o   85.436   8.6431   85.318   16.696   0.0000   0.0000   85.318   16.696  ?   ?    85.436   8.6431 0.000000 8.643135 
1 1 1    2   32   12 o  212.729   10.415  527.610   50.637   0.0000   0.0000  527.610   50.637  ?   ?   212.729   10.415 0.000000 10.41516 
1 1 1    2   32   13 o   91.439   6.5380   96.903   13.614  112.790   18.982   80.072   19.538   98.337   8.5038   82.280   10.604 16.05713 13.59293 
1 1 1    2   32   14 o   71.211   6.4143   58.943   10.359   53.568   13.621   66.319   15.954   67.375   9.0470   74.994   9.4925 -7.618591 13.11321 
1 1 1    2   32   15 o  218.001   10.750  556.099   53.559  556.099   53.559   0.0000   0.0000  218.001   10.750  ?   ?  0.000000 10.75023 
1 1 1    2   32   16 o   79.536   10.175   74.953   18.128   74.953   18.128   0.0000   0.0000   79.536   10.175  ?   ?  0.000000 10.17503 
1 1 1    2   32   17 o   69.094   8.1095   56.140   12.601   56.140   12.601   0.0000   0.0000   69.094   8.1095  ?   ?  0.000000 8.109474 
1 1 1    2   32   18 o   97.462   12.114  113.855   26.484  113.855   26.484   0.0000   0.0000   97.462   12.114  ?   ?  0.000000 12.11425 
1 1 1    2   32   19 o   65.744   13.443   53.400   19.576   53.400   19.576   0.0000   0.0000   65.744   13.443  ?   ?  0.000000 13.44309 
1 1 1    2   32   20 o   15.402   7.1741  -5.6145   6.1746  -5.6145   6.1746   0.0000   0.0000   15.402   7.1741  ?   ?  0.000000 7.174140 
1 1 1    2   33    0 o   30.234   9.9296   10.176   7.9538   2.9135   10.616   19.469   12.009   26.622   10.909   40.547   12.044 -13.92487 16.24987 
1 1 1    2   33    1 o   31.062   12.144   6.9076   12.534   0.0000   0.0000   6.9076   12.534  ?   ?    31.062   12.144 0.000000 12.14418 
1 1 1    2   33    2 o  130.538   9.3012  198.413   27.652   0.0000   0.0000  198.413   27.652  ?   ?   130.538   9.3012 0.000000 9.301185 
1 1 1    2   33    3 o   31.363   9.9147   11.252   7.9800   19.550   11.102   2.3847   11.478   40.435   11.457   27.197   11.264 13.23770 16.06668 
1 1 1    2   33    4 f  132.186   6.3782  201.774   19.271  194.106   26.264  210.716   28.363  129.183   8.9235  134.550   9.2516 -5.366928 12.85380 
1 1 1    2   33    5 o  137.759   8.7819  220.547   27.589  220.547   27.589   0.0000   0.0000  137.759   8.7819  ?   ?  0.000000 8.781880 
1 1 1    2   33    6 o  121.750   6.3356  171.250   17.622  176.370   24.022  165.283   25.931  123.168   8.5609  118.999   9.5864 4.168762 12.85257 
1 1 1    2   33    7 o   98.115   8.5954  112.252   19.138  112.252   19.138   0.0000   0.0000   98.115   8.5954  ?   ?  0.000000 8.595407 
1 1 1    2   33    9 o  132.063   6.3552  201.506   19.184  203.673   26.033  198.931   28.379  132.335   8.6282  130.566   9.5472 1.767944 12.86841 
1 1 1    2   33   10 o  217.519   7.2949  547.170   36.325  640.440   50.676  448.605   52.095  234.663   9.4395  195.557   11.674 39.10612 15.01252 
1 1 1    2   33   11 o   75.899   6.0982   66.820   10.521   68.489   14.888   65.155   14.871   76.399   8.6526   74.444   8.8893 1.955002 12.40511 
1 1 1    2   33   12 o  198.234   10.245  458.981   46.399   0.0000   0.0000  458.981   46.399  ?   ?   198.234   10.245 0.000000 10.24480 
1 1 1    2   33   13 o  164.984   9.7881  318.080   36.854   0.0000   0.0000  318.080   36.854  ?   ?   164.984   9.7881 0.000000 9.788116 
1 1 1    2   33   14 o   95.466   6.5723  105.770   14.296  119.998   20.236   91.596   20.198  101.240   8.8067   88.010   10.200 13.22980 13.47558 
1 1 1    2   33   15 o  143.324   9.6266  240.764   31.446  240.764   31.446   0.0000   0.0000  143.324   9.6266  ?   ?  0.000000 9.626582 
1 1 1    2   33   16 o   93.770   7.5076  102.647   16.004  102.647   16.004   0.0000   0.0000   93.770   7.5076  ?   ?  0.000000 7.507569 
1 1 1    2   33   17 o  131.592   9.9346  204.303   29.748  204.303   29.748   0.0000   0.0000  131.592   9.9346  ?   ?  0.000000 9.934614 
1 1 1    2   33   18 o   46.553   9.7044   26.371   10.021   26.371   10.021   0.0000   0.0000   46.553   9.7044  ?   ?  0.000000 9.704408 
1 1 1    2   33   20 o  107.643   11.772  140.476   28.576  140.476   28.576   0.0000   0.0000  107.643   11.772  ?   ?  0.000000 11.77201 
1 1 1    2   34    0 o  234.816   7.5082  637.822   40.365  675.700   55.996  596.846   58.240  240.790   10.167  225.844   11.285 14.94597 15.18925 
1 1 1    2   34    1 o  202.118   7.0332  472.160   32.539  451.993   44.736  494.813   47.413  196.935   9.9414  206.031   10.069 -9.095779 14.14968 
1 1 1    2   34    2 o   95.844   9.5699  107.703   20.746   0.0000   0.0000  107.703   20.746  ?   ?    95.844   9.5699 0.000000 9.569929 
1 1 1    2   34    3 o   29.530   11.444   6.6074   11.052   0.0000   0.0000   6.6074   11.052  ?   ?    29.530   11.444 0.000000 11.44369 
1 1 1    2   34    4 o  298.720   12.014  1046.15   82.103  1046.15   82.103   0.0000   0.0000  298.720   12.014  ?   ?  0.000000 12.01384 
1 1 1    2   34    5 o   58.394   7.7715   40.111   10.145   30.801   13.599   51.796   15.236   50.321   11.964   65.924   10.428 -15.60369 15.87091 
1 1 1    2   34    6 o  117.064   6.3927  158.520   17.091  177.578   23.311  136.370   25.131  123.555   8.2778  107.738   10.300 15.81697 13.21441 
1 1 1    2   34    7 o  126.608   9.4259  187.270   27.162   0.0000   0.0000  187.270   27.162  ?   ?   126.608   9.4259 0.000000 9.425922 
1 1 1    2   34    8 o   26.808   9.9476   6.5142   8.1357   6.5142   8.1357   0.0000   0.0000   26.808   9.9476  ?   ?  0.000000 9.947584 
1 1 1    2   34    9 o  248.870   10.858  724.814   61.798  724.814   61.798   0.0000   0.0000  248.870   10.858  ?   ?  0.000000 10.85796 
1 1 1    2   34   10 o  101.303   6.1916  118.826   14.310  122.028   19.643  115.204   20.890  102.225   8.4575   99.112   9.3031 3.113052 12.57290 
1 1 1    2   34   11 o  255.500   7.8831  757.417   46.118  750.039   64.271  765.248   66.213  252.747   11.120  255.176   11.347 -2.429504 15.88737 
1 1 1    2   34   12 o   68.568   6.5208   54.810   10.127   56.173   13.795   53.218   14.913   68.927   8.9409   66.791   10.051 2.135323 13.45202 
1 1 1    2   34   14 o  180.717   7.1652  379.268   29.625  396.742   42.126  362.170   41.671  183.702   10.041  175.326   10.415 8.376175 14.46705 
1 1 1    2   34   15 o  129.577   9.7036  197.992   28.615  197.992   28.615   0.0000   0.0000  129.577   9.7036  ?   ?  0.000000 9.703645 
1 1 1    2   34   16 o  129.800   9.7784  199.248   28.883  199.248   28.883   0.0000   0.0000  129.800   9.7784  ?   ?  0.000000 9.778421 
1 1 1    2   34   17 o  102.669   10.063  125.680   23.381  125.680   23.381   0.0000   0.0000  102.669   10.063  ?   ?  0.000000 10.06300 
1 1 1    2   34   18 o   23.642   9.3936   3.6922   7.6074   3.6922   7.6074   0.0000   0.0000   23.642   9.3936  ?   ?  0.000000 9.393591 
1 1 1    2   34   19 o  136.671   7.9109  219.793   24.680  219.793   24.680   0.0000   0.0000  136.671   7.9109  ?   ?  0.000000 7.910903 
1 1 1    2   34   20 o   97.309   12.106  116.541   26.423  116.541   26.423   0.0000   0.0000   97.309   12.106  ?   ?  0.000000 12.10574 
1 1 1    2   34   21 o   78.013   11.834   75.517   20.501   75.517   20.501   0.0000   0.0000   78.013   11.834  ?   ?  0.000000 11.83404 
1 1 1    2   35    0 o  125.717   6.4013  182.891   18.388  186.825   25.134  178.359   26.972  126.560   8.7161  123.414   9.6092 3.145180 12.97332 
1 1 1    2   35    1 o   71.503   7.4833   59.790   12.085   67.220   16.233   50.552   18.100   75.408   9.6084   64.481   12.697 10.92738 15.92261 
1 1 1    2   35    2 o  161.442   6.6497  301.502   24.558  327.913   33.923  272.422   35.596  167.796   8.8503  152.479   10.243 15.31702 13.53681 
1 1 1    2   35    4 o   95.892   9.9504  108.275   21.556   0.0000   0.0000  108.275   21.556  ?   ?    95.892   9.9504 0.000000 9.950417 
1 1 1    2   35    5 o   80.940   6.8395   76.226   12.572   87.397   16.969   62.630   18.719   86.339   8.6913   72.212   11.708 14.12685 14.58161 
1 1 1    2   35    6 o  201.262   10.353  474.255   47.607   0.0000   0.0000  474.255   47.607  ?   ?   201.262   10.353 0.000000 10.35309 
1 1 1    2   35    7 o  158.791   6.5623  291.775   23.836  302.025   32.534  279.896   35.023  160.943   8.8519  154.574   9.9363 6.369125 13.30741 
1 1 1    2   35    8 o  153.490   6.4931  272.705   22.795  254.875   31.077  293.473   33.539  147.639   9.2281  158.448   9.2740 -10.80855 13.08304 
1 1 1    2   35   10 o  145.332   8.9426  247.072   29.649  247.072   29.649   0.0000   0.0000  145.332   8.9426  ?   ?  0.000000 8.942560 
1 1 1    2   35   11 o  106.505   6.6272  131.800   16.101  125.019   20.981  141.513   25.111  103.138   8.9628  109.418   10.126 -6.280418 13.52258 
1 1 1    2   35   12 o   51.336   8.0920   31.396   9.2081   35.455   13.914   28.234   12.282   53.768   11.628   47.960   11.349 5.808323 16.24827 
1 1 1    2   35   13 o  101.753   6.8069  120.651   15.787  106.137   22.694  134.260   21.975   94.261   10.691  106.710   9.0688 -12.44835 14.01912 
1 1 1    2   35   14 o   28.268   10.798   6.7889   9.7423   0.0000   0.0000   6.7889   9.7423  ?   ?    28.268   10.798 0.000000 10.79846 
1 1 1    2   35   15 o   74.351   11.673   67.492   19.241   67.492   19.241   0.0000   0.0000   74.351   11.673  ?   ?  0.000000 11.67255 
1 1 1    2   35   16 o   16.870   7.9300  -8.0555   7.8382  -8.0555   7.8382   0.0000   0.0000   16.870   7.9300  ?   ?  0.000000 7.930002 
1 1 1    2   35   17 o   84.322   7.9768   84.149   15.236   84.149   15.236   0.0000   0.0000   84.322   7.9768  ?   ?  0.000000 7.976809 
1 1 1    2   35   18 o   66.552   11.122   54.587   16.369   54.587   16.369   0.0000   0.0000   66.552   11.122  ?   ?  0.000000 11.12155 
1 1 1    2   35   19 o  112.705   7.9044  150.401   20.293  150.401   20.293   0.0000   0.0000  112.705   7.9044  ?   ?  0.000000 7.904444 
1 1 1    2   35   20 o   84.266   7.9533   84.615   15.182   84.615   15.182   0.0000   0.0000   84.266   7.9533  ?   ?  0.000000 7.953313 
1 1 1    2   36    1 o  154.579   6.6290  276.771   23.436  288.162   31.850  263.321   34.608  157.091   8.8804  149.723   10.143 7.368011 13.48119 
1 1 1    2   36    2 o  136.545   8.8361  217.926   27.510  217.926   27.510   0.0000   0.0000  136.545   8.8361  ?   ?  0.000000 8.836099 
1 1 1    2   36    3 o  165.782   6.7277  318.454   25.515  325.743   34.997  310.183   37.280  166.903   9.1821  162.536   10.054 4.367111 13.61621 
1 1 1    2   36    4 o   92.142   10.130  100.520   21.046   0.0000   0.0000  100.520   21.046  ?   ?    92.142   10.130 0.000000 10.13019 
1 1 1    2   36    5 o  138.444   9.6590  225.119   30.463   0.0000   0.0000  225.119   30.463  ?   ?   138.444   9.6590 0.000000 9.658982 
1 1 1    2   36    6 o  171.154   6.6904  339.587   26.200  318.227   35.797  364.229   38.449  164.725   9.5202  176.251   9.5517 -11.52611 13.48589 
1 1 1    2   36    7 o  167.796   6.6450  326.485   25.510  312.657   34.934  342.284   37.340  163.270   9.3728  170.769   9.5767 -7.499283 13.40006 
1 1 1    2   36    8 o   27.866   9.4383   8.4924   7.1764   7.9016   8.6235   9.8232   12.942   28.349   10.287   33.077   12.490 -4.728363 16.18108 
1 1 1    2   36    9 o  101.397   6.4308  119.549   14.871  104.729   19.740  139.001   22.615   94.140   9.2667  108.606   9.1688 -14.46581 13.03605 
1 1 1    2   36   10 f  113.086   8.6156  150.343   22.167  150.343   22.167   0.0000   0.0000  113.086   8.6156  ?   ?  0.000000 8.615612 
1 1 1    2   36   11 o  120.679   9.3889  172.159   25.770  172.159   25.770   0.0000   0.0000  120.679   9.3889  ?   ?  0.000000 9.388900 
1 1 1    2   36   12 o   51.784   8.3840   32.162   9.6129   23.712   14.995   38.057   12.525   44.028   13.541   55.935   10.141 -11.90728 16.91768 
1 1 1    2   36   13 o   52.770   8.4258   33.444   9.8504   20.374   15.525   42.250   12.744   41.548   13.881   59.053   9.7540 -17.50540 16.96542 
1 1 1    2   36   14 f   70.976   10.305   61.086   16.278   0.0000   0.0000   61.086   16.278  ?   ?    70.976   10.305 0.000000 10.30514 
1 1 1    2   36   16 o   89.834   10.069   97.572   20.380   97.572   20.380   0.0000   0.0000   89.834   10.069  ?   ?  0.000000 10.06900 
1 1 1    2   36   17 o   68.121   8.5814   55.782   13.104   55.782   13.104   0.0000   0.0000   68.121   8.5814  ?   ?  0.000000 8.581384 
1 1 1    2   36   18 o   79.383   10.597   77.412   18.804   77.412   18.804   0.0000   0.0000   79.383   10.597  ?   ?  0.000000 10.59750 
1 1 1    2   36   19 o   86.766   10.617   92.651   20.678   92.651   20.678   0.0000   0.0000   86.766   10.617  ?   ?  0.000000 10.61676 
1 1 1    2   36   20 o   43.530   12.283   24.392   12.788   24.392   12.788   0.0000   0.0000   43.530   12.283  ?   ?  0.000000 12.28306 
1 1 1    2   36   21 o   63.327   8.3942   48.763   11.886   48.763   11.886   0.0000   0.0000   63.327   8.3942  ?   ?  0.000000 8.394180 
1 1 1    2   37    0 o   66.831   10.033   53.545   14.897   53.545   14.897   0.0000   0.0000   66.831   10.033  ?   ?  0.000000 10.03265 
1 1 1    2   37    1 o   64.680   10.907   50.604   15.598   50.604   15.598   0.0000   0.0000   64.680   10.907  ?   ?  0.000000 10.90732 
1 1 1    2   37    2 o  123.470   6.5517  177.120   18.478  165.743   25.160  190.442   27.226  118.607   9.3283  127.156   9.4067 -8.549263 13.24774 
1 1 1    2   37    3 o  101.951   6.6089  120.964   15.363  114.609   20.848  128.516   22.727   98.481   9.3461  104.243   9.6186 -5.761566 13.41149 
1 1 1    2   37    4 o  106.414   9.8418  134.152   23.737   0.0000   0.0000  134.152   23.737  ?   ?   106.414   9.8418 0.000000 9.841784 
1 1 1    2   37    5 o  134.719   9.6423  214.295   29.582   0.0000   0.0000  214.295   29.582  ?   ?   134.719   9.6423 0.000000 9.642262 
1 1 1    2   37    6 o  107.548   9.6345  137.051   23.502   0.0000   0.0000  137.051   23.502  ?   ?   107.548   9.6345 0.000000 9.634477 
1 1 1    2   37    7 o   41.753   9.1915   21.242   8.5590   17.463   10.516   28.657   14.730   37.991   11.267   47.992   13.048 -10.00121 17.23968 
1 1 1    2   37    8 o   60.115   7.5428   42.777   10.167   45.822   13.114   38.189   16.096   61.686   9.5844   55.268   12.934 6.417912 16.09837 
1 1 1    2   37    9 o  121.532   6.5003  172.132   18.044  155.605   23.979  193.709   27.399  114.579   9.2064  127.821   9.4165 -13.24130 13.16922 
1 1 1    2   37   10 o   69.289   7.9206   56.926   12.355   48.171   15.920   70.185   19.592   62.508   11.535   75.702   11.664 -13.19395 16.40411 
1 1 1    2   37   11 o   40.940   12.073   20.692   12.103   20.692   12.103   0.0000   0.0000   40.940   12.073  ?   ?  0.000000 12.07320 
1 1 1    2   37   12 o   93.977   7.1892  103.884   15.371   99.600   21.000  108.827   22.558   90.822   10.266   94.847   10.553 -4.025505 14.72292 
1 1 1    2   37   13 o   70.433   7.5756   58.863   12.040   74.913   18.205   46.387   16.051   78.489   10.372   60.907   11.923 17.58201 15.80266 
1 1 1    2   37   14 f   20.073   8.6821  -0.5184   7.3314   13.805   12.042  -8.9550   9.2417   34.945   12.211   18.414   8.6418 16.53046 14.95936 
1 1 1    2   37   16 o   23.093   10.163  -1.8329   10.429  -1.8329   10.429   0.0000   0.0000   23.093   10.163  ?   ?  0.000000 10.16337 
1 1 1    2   37   17 o   82.466   8.2327   81.609   15.356   81.609   15.356   0.0000   0.0000   82.466   8.2327  ?   ?  0.000000 8.232733 
1 1 1    2   37   18 o   62.970   8.9560   48.435   12.564   48.435   12.564   0.0000   0.0000   62.970   8.9560  ?   ?  0.000000 8.956030 
1 1 1    2   37   19 o   22.212   9.4690   0.7827   8.4867   0.7827   8.4867   0.0000   0.0000   22.212   9.4690  ?   ?  0.000000 9.469014 
1 1 1    2   37   20 o   53.371   9.7126   35.679   11.446   35.679   11.446   0.0000   0.0000   53.371   9.7126  ?   ?  0.000000 9.712562 
1 1 1    2   37   22 o   33.041   10.999   13.455   9.7496   13.455   9.7496   0.0000   0.0000   33.041   10.999  ?   ?  0.000000 10.99926 
1 1 1    2   38    0 o   16.525   8.0001 -14.9224   9.3156 -14.9224   9.3156   0.0000   0.0000   16.525   8.0001  ?   ?  0.000000 8.000117 
1 1 1    2   38    1 o  115.981   8.8378  158.944   23.321  158.944   23.321   0.0000   0.0000  115.981   8.8378  ?   ?  0.000000 8.837847 
1 1 1    2   38    2 o   62.724   10.116   47.664   14.052   47.664   14.052   0.0000   0.0000   62.724   10.116  ?   ?  0.000000 10.11640 
1 1 1    2   38    3 o   68.264   7.4722   55.024   11.502   51.829   15.501   58.938   17.159   65.235   10.738   69.512   11.145 -4.276581 15.47628 
1 1 1    2   38    4 o  122.519   6.4383  174.973   18.020  154.467   24.360  199.752   26.779  114.013   9.4037  129.905   9.0487 -15.89210 13.05026 
1 1 1    2   38    5 o   36.972   9.1323   16.753   7.6941   8.7342   9.4870   32.162   13.152   29.540   10.779   50.842   11.548 -21.30257 15.79697 
1 1 1    2   38    6 o   58.542   13.564   43.445   17.847   0.0000   0.0000   43.445   17.847  ?   ?    58.542   13.564 0.000000 13.56423 
1 1 1    2   38    7 o  125.841   9.9159  189.458   28.375   0.0000   0.0000  189.458   28.375  ?   ?   125.841   9.9159 0.000000 9.915889 
1 1 1    2   38    8 o   93.822   6.5524  103.124   14.004   95.840   18.454  113.013   21.504   89.529   9.1188   96.988   9.8063 -7.458809 13.39084 
1 1 1    2   38    9 o   58.561   8.4558   41.243   11.023   42.522   14.370   39.416   17.182   58.559   11.111   55.478   13.614 3.081341 17.57247 
1 1 1    2   38   10 o  107.587   6.7826  135.871   16.643  130.783   22.481  142.042   24.758  104.379   9.4989  108.517   10.067 -4.137199 13.84112 
1 1 1    2   38   11 o   34.490   10.644   14.454   9.2552   4.0158   11.668   32.169   15.200   27.766   11.414   50.084   13.094 -22.31797 17.36994 
1 1 1    2   38   12 o   37.528   13.194   16.250   14.073   16.250   14.073   0.0000   0.0000   37.528   13.194  ?   ?  0.000000 13.19386 
1 1 1    2   38   13 o   81.044   7.5036   78.100   13.783   78.517   19.759   77.706   19.235   79.609   11.131   79.328   10.862 0.2807922 15.55212 
1 1 1    2   38   14 o   19.563   9.1885  -9.9211   10.484  -9.9211   10.484   0.0000   0.0000   19.563   9.1885  ?   ?  0.000000 9.188482 
1 1 1    2   38   15 o   93.036   10.945  107.333   22.898  107.333   22.898   0.0000   0.0000   93.036   10.945  ?   ?  0.000000 10.94511 
1 1 1    2   38   16 o   19.418   9.2381 -12.8583   11.255 -12.8583   11.255   0.0000   0.0000   19.418   9.2381  ?   ?  0.000000 9.238067 
1 1 1    2   38   17 o   84.359   8.3656   86.142   15.965   86.142   15.965   0.0000   0.0000   84.359   8.3656  ?   ?  0.000000 8.365573 
1 1 1    2   38   18 o   62.393   9.3279   48.245   12.933   48.245   12.933   0.0000   0.0000   62.393   9.3279  ?   ?  0.000000 9.327853 
1 1 1    2   38   19 o   48.667   12.398   31.450   13.869   31.450   13.869   0.0000   0.0000   48.667   12.398  ?   ?  0.000000 12.39805 
1 1 1    2   38   20 o   42.677   10.693   23.646   10.439   23.646   10.439   0.0000   0.0000   42.677   10.693  ?   ?  0.000000 10.69309 
1 1 1    2   38   21 o   20.551   8.5453   1.8157   6.6434   1.8157   6.6434   0.0000   0.0000   20.551   8.5453  ?   ?  0.000000 8.545342 
1 1 1    2   39    0 o   71.836   7.0188   60.925   11.411   52.549   15.437   71.016   16.944   65.423   10.660   76.584   9.8809 -11.16183 14.53486 
1 1 1    2   39    1 o   76.967   11.058   72.658   18.952   0.0000   0.0000   72.658   18.952  ?   ?    76.967   11.058 0.000000 11.05847 
1 1 1    2   39    2 o   70.269   7.2554   58.456   11.520   48.068   16.056   69.475   16.537   62.076   11.712   75.767   9.7461 -13.69117 15.23707 
1 1 1    2   39    3 o   81.236   9.6765   79.715   17.667   79.715   17.667   0.0000   0.0000   81.236   9.6765  ?   ?  0.000000 9.676525 
1 1 1    2   39    4 o  115.992   6.4146  157.510   16.990  142.383   22.847  176.224   25.412  109.047   9.2260  121.402   9.1995 -12.35512 13.02882 
1 1 1    2   39    5 o   77.775   7.0068   71.427   12.359   49.673   15.883  104.818   19.678   63.170   11.386   93.379   9.3165 -30.20937 14.71216 
1 1 1    2   39    6 o  150.860   6.6492  266.762   22.939  253.546   31.020  282.710   34.077  145.509   9.3487  153.402   9.7404 -7.892136 13.50091 
1 1 1    2   39    7 o  106.481   10.121  137.451   24.409   0.0000   0.0000  137.451   24.409  ?   ?   106.481   10.121 0.000000 10.12125 
1 1 1    2   39    8 o  130.393   10.227  206.244   30.327   0.0000   0.0000  206.244   30.327  ?   ?   130.393   10.227 0.000000 10.22747 
1 1 1    2   39    9 o  100.428   6.8985  119.027   15.786  134.274   21.218  100.128   23.624  105.751   8.8330   89.639   11.781 16.11165 14.72459 
1 1 1    2   39   10 o   51.307   9.0296   32.325   10.233   35.080   13.354   28.407   15.927   52.591   11.405   46.748   13.866 5.843033 17.95402 
1 1 1    2   39   11 o   71.226   7.9904   60.953   12.822   60.594   17.283   61.391   19.123   69.533   11.225   69.327   12.492 0.2066193 16.79413 
1 1 1    2   39   12 o  143.746   7.0447  244.492   23.144  229.902   32.515  259.475   32.950  136.855   10.443  145.901   9.9102 -9.046677 14.39665 
1 1 1    2   39   13 o   62.031   12.740   49.977   17.509   49.977   17.509   0.0000   0.0000   62.031   12.740  ?   ?  0.000000 12.73981 
1 1 1    2   39   14 o   64.539   8.0282   50.463   11.622   47.551   17.337   52.839   15.662   60.197   12.948   64.650   10.959 -4.453491 16.96277 
1 1 1    2   39   15 o   53.925   13.301   38.836   16.339   38.836   16.339   0.0000   0.0000   53.925   13.301  ?   ?  0.000000 13.30108 
1 1 1    2   39   16 o   62.833   9.6453   49.296   13.450   49.296   13.450   0.0000   0.0000   62.833   9.6453  ?   ?  0.000000 9.645349 
1 1 1    2   39   17 o   58.245   15.815   48.413   21.656   48.413   21.656   0.0000   0.0000   58.245   15.815  ?   ?  0.000000 15.81489 
1 1 1    2   39   18 o   14.676   7.0163  -8.4401   6.6587  -8.4401   6.6587   0.0000   0.0000   14.676   7.0163  ?   ?  0.000000 7.016290 
1 1 1    2   39   19 o   50.566   10.452   33.048   11.715   33.048   11.715   0.0000   0.0000   50.566   10.452  ?   ?  0.000000 10.45166 
1 1 1    2   39   20 o   76.997   8.8302   73.490   15.305   73.490   15.305   0.0000   0.0000   76.997   8.8302  ?   ?  0.000000 8.830190 
1 1 1    2   40    0 o   89.367   10.510   98.054   21.120   0.0000   0.0000   98.054   21.120  ?   ?    89.367   10.510 0.000000 10.50974 
1 1 1    2   40    1 o   28.651   9.7496   9.3331   7.6584   20.003   10.237  -4.2314   11.542   39.839   10.896   23.161   10.410 16.67865 15.06942 
1 1 1    2   40    2 o   96.033   6.6129  108.704   14.470  104.027   19.402  114.566   21.719   92.730   9.2505   96.988   9.9074 -4.258308 13.55465 
1 1 1    2   40    3 o   77.785   6.7049   71.560   11.839   84.955   15.523   52.929   18.307   84.212   8.1421   64.159   12.894 20.05263 15.24988 
1 1 1    2   40    4 o  142.827   9.0731  245.507   29.554  245.507   29.554   0.0000   0.0000  142.827   9.0731  ?   ?  0.000000 9.073059 
1 1 1    2   40    5 o   33.394   9.4468   13.825   7.5544   20.711   9.0811  -1.6452   13.613   40.620   9.8541   26.402   11.616 14.21757 15.23251 
1 1 1    2   40    6 o   25.657   9.9768   5.5045   8.4223   2.0002   11.374   9.7584   12.532   26.089   11.035   31.907   12.233 -5.818216 16.47469 
1 1 1    2   40    7 o   49.069   9.2244   29.823   9.9957   36.235   13.612   22.321   14.725   53.274   11.485   41.854   13.494 11.41960 17.71965 
1 1 1    2   40    8 o   86.166   11.118   92.808   21.449   0.0000   0.0000   92.808   21.449  ?   ?    86.166   11.118 0.000000 11.11752 
1 1 1    2   40    9 o   69.530   12.322   62.135   18.922   0.0000   0.0000   62.135   18.922  ?   ?    69.530   12.322 0.000000 12.32237 
1 1 1    2   40   10 o   45.312   10.140   26.013   10.270   18.178   13.017   38.928   16.713   38.148   12.710   54.079   13.519 -15.93112 18.55529 
1 1 1    2   40   11 o  178.996   7.3632  381.718   30.149  373.053   42.061  390.876   43.238  173.439   10.630  177.486   10.676 -4.047836 15.06576 
1 1 1    2   40   12 o   36.503   10.693   16.979   9.5212   23.675   13.533   10.418   13.398   42.422   12.828   32.510   12.599 9.912731 17.98080 
1 1 1    2   40   13 o   90.362   11.004  103.413   22.326  103.413   22.326   0.0000   0.0000   90.362   11.004  ?   ?  0.000000 11.00414 
1 1 1    2   40   14 o   76.566   11.815   75.909   20.071   75.909   20.071   0.0000   0.0000   76.566   11.815  ?   ?  0.000000 11.81451 
1 1 1    2   40   15 o   37.367   13.263   17.528   14.247   17.528   14.247   0.0000   0.0000   37.367   13.263  ?   ?  0.000000 13.26261 
1 1 1    2   40   16 o   33.962   11.289   14.531   10.271   14.531   10.271   0.0000   0.0000   33.962   11.289  ?   ?  0.000000 11.28909 
1 1 1    2   40   17 o   63.668   15.985   59.258   23.293   59.258   23.293   0.0000   0.0000   63.668   15.985  ?   ?  0.000000 15.98458 
1 1 1    2   40   18 o   24.522   9.4282   5.6458   7.4592   5.6458   7.4592   0.0000   0.0000   24.522   9.4282  ?   ?  0.000000 9.428201 
1 1 1    2   40   19 o   54.290   10.244   38.157   12.282   38.157   12.282   0.0000   0.0000   54.290   10.244  ?   ?  0.000000 10.24395 
1 1 1    2   41    0 o   81.974   6.8570   79.976   12.768   83.456   16.929   75.386   19.443   82.632   9.0868   77.210   11.321 5.422066 14.51665 
1 1 1    2   41    1 o   59.219   7.8642   42.506   10.412   58.476   14.500   25.504   14.961   68.862   9.4332   44.042   13.522 24.81959 16.48761 
1 1 1    2   41    2 o   25.025   9.1495   6.4302   6.8403   0.0002   8.9558   15.434   10.597   22.243   9.6082   35.289   11.453 -13.04600 14.94976 
1 1 1    2   41    3 o   34.392   9.6055   14.867   7.8626   13.495   9.8261   17.309   13.110   33.319   11.041   37.433   12.756 -4.113869 16.87016 
1 1 1    2   41    4 o   56.934   7.8303   39.363   9.9496   23.343   12.342   69.105   16.816   42.342   12.107   74.507   10.105 -32.16572 15.77015 
1 1 1    2   41    5 o   37.455   11.946   17.775   11.563   17.775   11.563   0.0000   0.0000   37.455   11.946  ?   ?  0.000000 11.94579 
1 1 1    2   41    6 o   39.869   10.423   20.349   9.6312   22.686   13.047   17.551   14.277   41.668   12.595   37.825   13.290 3.842907 18.30999 
1 1 1    2   41    7 o   70.934   7.5638   60.693   12.110   74.952   16.583   44.399   17.727   77.863   9.4861   57.433   13.663 20.42997 16.63360 
1 1 1    2   41    8 o  158.501   7.0149  299.267   25.426  302.783   34.798  295.240   37.242  156.734   9.7328  153.733   10.633 3.000793 14.41474 
1 1 1    2   41    9 o   57.329   14.366   45.284   18.840   0.0000   0.0000   45.284   18.840  ?   ?    57.329   14.366 0.000000 14.36588 
1 1 1    2   41   10 o   90.998   11.661  106.608   23.767   0.0000   0.0000  106.608   23.767  ?   ?    90.998   11.661 0.000000 11.66060 
1 1 1    2   41   11 o   41.879   11.381   23.090   11.210   20.907   15.698   25.362   16.014   40.050   13.945   43.235   14.083 -3.185009 19.81886 
1 1 1    2   41   12 o   45.396   10.610   26.856   10.842   42.037   16.428   15.141   14.431   55.552   13.112   35.674   13.247 19.87786 18.63851 
1 1 1    2   41   13 o   82.671   7.6044   83.101   14.250   77.367   20.973   88.019   19.423   76.319   12.414   83.103   10.424 -6.784737 16.20978 
1 1 1    2   41   14 o   65.816   13.384   59.402   19.504   59.402   19.504   0.0000   0.0000   65.816   13.384  ?   ?  0.000000 13.38351 
1 1 1    2   41   15 o   39.926   13.568   21.520   14.832   21.520   14.832   0.0000   0.0000   39.926   13.568  ?   ?  0.000000 13.56842 
1 1 1    2   41   16 o   40.599   11.976   22.252   11.907   22.252   11.907   0.0000   0.0000   40.599   11.976  ?   ?  0.000000 11.97580 
1 1 1    2   41   17 o   41.422   11.141   22.980   10.808   22.980   10.808   0.0000   0.0000   41.422   11.141  ?   ?  0.000000 11.14113 
1 1 1    2   41   18 o   52.830   16.450   43.326   22.051   43.326   22.051   0.0000   0.0000   52.830   16.450  ?   ?  0.000000 16.45040 
1 1 1    2   42    0 o   83.133   10.183   86.975   19.001   0.0000   0.0000   86.975   19.001  ?   ?    83.133   10.183 0.000000 10.18272 
1 1 1    2   42    1 o   30.620   10.439   11.246   8.7802   9.1319   10.950   15.053   14.693   29.969   11.448   35.883   13.358 -5.913809 17.59278 
1 1 1    2   42    2 o   60.038   7.8468   44.045   10.542   37.399   13.223   55.637   17.463   53.644   11.118   65.051   12.157 -11.40728 16.47438 
1 1 1    2   42    3 o   13.964   6.7215  -9.0038   6.3495 -16.5817   7.3558   13.149   12.577   13.095   6.4911   33.713   12.393 -20.61844 13.99021 
1 1 1    2   42    4 o   69.565   7.8266   58.979   12.265   70.678   16.597   44.900   18.206   74.967   9.8988   56.991   14.031 17.97644 17.17103 
1 1 1    2   42    5 o   91.243   7.0445  100.060   14.621   91.111   19.967  110.406   21.469   84.718   10.506   93.617   10.167 -8.898880 14.61964 
1 1 1    2   42    6 o   28.026   11.394   5.9258   11.470   5.9258   11.470   0.0000   0.0000   28.026   11.394  ?   ?  0.000000 11.39414 
1 1 1    2   42    7 o   96.092   7.0767  111.163   15.479  109.149   20.939  113.592   22.987   93.084   9.9673   94.226   10.839 -1.141670 14.72520 
1 1 1    2   42    8 o   22.184   9.5700   0.5091   8.8620   3.3976   11.697  -3.3823   13.577   26.614   11.221   24.997   11.258 1.617538 15.89471 
1 1 1    2   42    9 o   62.850   8.5654   49.140   12.020   44.302   16.374   54.794   17.702   56.971   12.845   63.762   12.557 -6.790836 17.96345 
1 1 1    2   42   10 o   51.673   13.661   37.515   16.426   0.0000   0.0000   37.515   16.426  ?   ?    51.673   13.661 0.000000 13.66106 
1 1 1    2   42   11 o   79.437   12.079   84.003   21.305   0.0000   0.0000   84.003   21.305  ?   ?    79.437   12.079 0.000000 12.07929 
1 1 1    2   42   12 o   96.721   7.4527  113.952   16.397  126.430   23.927  102.903   22.516   98.917   10.723   88.588   11.347 10.32867 15.61222 
1 1 1    2   42   13 o   58.431   9.0393   43.201   11.718   41.166   17.660   44.802   15.661   53.538   14.170   57.375   12.278 -3.837025 18.74950 
1 1 1    2   42   14 o   63.825   8.3808   50.832   11.967   69.310   18.458   37.434   15.717   72.279   11.527   51.598   13.227 20.68119 17.54454 
1 1 1    2   42   15 o   25.532   11.146   0.9369   12.319   0.9369   12.319   0.0000   0.0000   25.532   11.146  ?   ?  0.000000 11.14612 
1 1 1    2   42   16 o   59.623   10.907   47.274   14.359   47.274   14.359   0.0000   0.0000   59.623   10.907  ?   ?  0.000000 10.90722 
1 1 1    2   42   17 o   29.593   11.375   9.7542   10.857   9.7542   10.857   0.0000   0.0000   29.593   11.375  ?   ?  0.000000 11.37531 
1 1 1    2   43    0 f   56.181   8.7615   39.731   10.916   37.628   14.073   42.907   17.297   52.744   11.920   55.091   13.742 -2.347076 18.19159 
1 1 1    2   43    1 o   39.324   13.149   20.980   13.931   0.0000   0.0000   20.980   13.931  ?   ?    39.324   13.149 0.000000 13.14911 
1 1 1    2   43    2 o   33.726   9.1933   14.653   7.3011   20.425   8.5039  -1.5328   14.240   39.705   9.4750   26.169   11.676 13.53642 15.03708 
1 1 1    2   43    3 o   33.320   10.390   14.349   8.7933   19.559   11.319   6.4171   13.966   38.196   11.768   29.758   12.383 8.438417 17.08281 
1 1 1    2   43    4 o   81.391   7.3799   80.783   13.620   84.189   18.567   76.816   20.041   80.961   10.232   75.918   11.906 5.043365 15.69882 
1 1 1    2   43    5 o   64.988   8.1308   52.413   11.849   57.683   16.063   46.123   17.549   66.296   10.951   57.186   13.588 9.109467 17.45205 
1 1 1    2   43    6 o   27.233   11.260   5.2149   11.444   5.2149   11.444   0.0000   0.0000   27.233   11.260  ?   ?  0.000000 11.25988 
1 1 1    2   43    7 o   38.988   12.645   20.774   12.919   20.774   12.919   0.0000   0.0000   38.988   12.645  ?   ?  0.000000 12.64505 
1 1 1    2   43    8 o   26.065   10.127   6.5788   8.6716   8.7928   11.135   3.1661   13.824   29.313   11.450   27.830   11.979 1.483740 16.57103 
1 1 1    2   43    9 o   36.682   10.601   17.900   9.4146   15.620   12.181   21.283   14.837   34.752   12.270   39.275   13.564 -4.522953 18.29025 
1 1 1    2   43   10 o   26.924   10.533   7.0291   9.4329   7.1804   13.072   6.8646   13.626   29.413   12.085   29.579   12.264 -0.1659470 17.21722 
1 1 1    2   43   11 o   36.984   13.262   18.217   14.282   0.0000   0.0000   18.217   14.282  ?   ?    36.984   13.262 0.000000 13.26230 
1 1 1    2   43   12 f   43.873   10.331   25.615   10.218   18.434   16.475   30.104   13.026   37.402   14.099   46.568   12.095 -9.166428 18.57599 
1 1 1    2   43   13 o   24.970   9.9718   5.4008   8.6160   19.095   13.171  -4.8439   11.392   37.311   12.783   21.910   10.040 15.40045 16.25469 
1 1 1    2   43   14 o   34.742   13.362   15.248   14.984   15.248   14.984   0.0000   0.0000   34.742   13.362  ?   ?  0.000000 13.36155 
1 1 1    2   43   15 o   60.476   13.266   52.872   17.884   52.872   17.884   0.0000   0.0000   60.476   13.266  ?   ?  0.000000 13.26570 
1 1 1    2   43   16 o   22.658   10.399  -4.6240   12.286  -4.6240   12.286   0.0000   0.0000   22.658   10.399  ?   ?  0.000000 10.39890 
1 1 1    2   44    0 o   29.173   10.627   10.184   9.2152   12.764   13.177   7.7153   12.892   32.655   12.537   29.358   12.025 3.297232 17.37191 
1 1 1    2   44    1 o   21.029   8.8220   2.0254   7.1745   1.4041   8.4658   3.6089   13.515   21.999   9.4197   27.556   11.852 -5.557016 15.13947 
1 1 1    2   44    3 o   48.670   13.969   34.998   16.401   0.0000   0.0000   34.998   16.401  ?   ?    48.670   13.969 0.000000 13.96944 
1 1 1    2   44    4 o   51.591   11.839   36.804   13.705   36.804   13.705   0.0000   0.0000   51.591   11.839  ?   ?  0.000000 11.83914 
1 1 1    2   44    5 o   56.930   8.5643   41.142   10.831   39.337   14.286   43.583   16.612   53.280   11.987   55.058   13.310 -1.778061 17.91170 
1 1 1    2   44    7 o   60.374   8.8115   46.430   11.836   54.040   15.458   35.647   18.402   63.540   11.011   48.314   15.025 15.22614 18.62770 
1 1 1    2   44    8 o   26.208   10.975   4.4402   11.074   4.4402   11.074   0.0000   0.0000   26.208   10.975  ?   ?  0.000000 10.97544 
1 1 1    2   44    9 o   52.998   9.7077   36.784   11.360   39.319   14.462   32.700   18.355   53.028   12.157   46.128   15.080 6.900448 19.37038 
1 1 1    2   44   10 o   44.806   11.228   27.675   11.508   34.336   15.429   19.323   17.278   48.358   13.437   37.574   14.374 10.78362 19.67622 
1 1 1    2   44   11 o   33.476   10.619   15.060   9.1467   1.0393   14.060   25.347   12.044   26.529   11.733   42.319   11.913 -15.78921 16.72038 
1 1 1    2   44   12 f   47.914   13.375   34.195   15.250   0.0000   0.0000   34.195   15.250  ?   ?    47.914   13.375 0.000000 13.37545 
1 1 1    2   44   13 o   43.783   14.483   29.882   16.911   29.882   16.911   0.0000   0.0000   43.783   14.483  ?   ?  0.000000 14.48324 
1 1 1    2   44   14 o   24.872   11.251  -1.7498   13.737  -1.7498   13.737   0.0000   0.0000   24.872   11.251  ?   ?  0.000000 11.25114 
1 1 1    2   45    0 o   20.247   8.9963  -1.0548   8.3631   0.3675   10.644  -3.3498   13.520   23.323   10.266   24.168   11.022 -0.8448849 15.06257 
1 1 1    2   45    1 o   59.825   8.6597   45.966   11.531   48.083   16.314   43.852   16.302   57.876   12.650   54.701   13.160 3.175079 18.25440 
1 1 1    2   45    2 o   27.933   10.703   8.7538   9.5896   12.341   13.040   4.5291   14.152   31.953   12.417   28.106   12.109 3.847368 17.34380 
1 1 1    2   45    4 o   32.164   12.805   12.039   14.163   0.0000   0.0000   12.039   14.163  ?   ?    32.164   12.805 0.000000 12.80491 
1 1 1    2   45    5 o   31.295   10.632   12.886   9.1065   18.216   12.861   7.5263   12.896   36.054   12.618   28.904   11.952 7.149769 17.37996 
1 1 1    2   45    6 o   70.750   8.0235   63.203   12.784   71.616   17.330   53.160   18.935   72.929   10.682   59.339   14.124 13.59042 17.70881 
1 1 1    2   45    7 o   15.092   7.3374 -12.2213   8.0540 -21.8377   10.094   4.6270   13.361   15.132   7.5187   27.541   11.814 -12.40813 14.00362 
1 1 1    2   45    8 o   19.593   8.8475  -2.3354   8.4498  -6.4505   10.561   4.9853   14.086   20.101   9.3692   28.067   12.086 -7.966417 15.29248 
1 1 1    2   45    9 o   16.181   7.9882 -20.1625   10.736 -20.1625   10.736   0.0000   0.0000   16.181   7.9882  ?   ?  0.000000 7.988173 
1 1 1    2   45   10 o   64.682   8.9384   54.556   12.900   50.189   18.237   58.929   18.250   57.067   14.039   63.244   13.021 -6.176491 19.14784 
1 1 1    2   45   11 o   30.719   10.882   12.510   9.5868   0.3644   14.169   22.765   13.019   25.871   11.588   39.085   12.696 -13.21429 17.18891 
1 1 1    2   46    0 o   18.045   8.7185 -13.3372   10.925 -13.3372   10.925   0.0000   0.0000   18.045   8.7185  ?   ?  0.000000 8.718466 
1 1 1    2   46    1 o   30.606   10.574   12.617   9.0178   18.908   11.502   2.5808   14.528   36.040   11.945   26.898   11.909 9.142561 16.86788 
1 1 1    2   46    2 o   30.251   10.571   12.247   9.0252   14.716   11.628   8.5052   14.313   32.637   11.930   29.562   12.435 3.074360 17.23228 
1 1 1    2   46    3 o   23.687   9.6640   4.7945   8.2862   12.011   10.568  -6.7249   13.351   30.335   11.322   22.418   10.477 7.917557 15.42578 
1 1 1    2   46    4 o   35.295   13.155   18.278   14.259   0.0000   0.0000   18.278   14.259  ?   ?    35.295   13.155 0.000000 13.15547 
1 1 1    2   46    5 o   24.869   11.416  -2.8733   14.817   0.0000   0.0000  -2.8733   14.817  ?   ?    24.869   11.416 0.000000 11.41570 
1 1 1    2   46    6 f   29.688   10.877   11.550   9.6741   17.889   12.289   1.2165   15.688   34.980   12.327   26.937   12.119 8.043074 17.28633 
1 1 1    2   46    7 o   18.644   8.6044  -4.2307   8.5782   2.6250   10.235 -20.4140   15.725   23.791   10.274   20.671   10.094 3.120003 14.40310 
1 1 1    2   46    8 o   16.334   7.7676  -7.8121   7.9387  -6.3900   9.9039 -10.3682   13.278   19.203   8.9908   21.120   10.044 -1.916842 13.48011 
1 1 1    2   46    9 o   31.430   12.836   12.109   14.634   12.109   14.634   0.0000   0.0000   31.430   12.836  ?   ?  0.000000 12.83556 
1 1 1    2   46   10 o   23.621   10.956  -4.9354   14.167  -4.9354   14.167   0.0000   0.0000   23.621   10.956  ?   ?  0.000000 10.95611 
1 1 1    2   46   11 o   59.182   14.184   55.307   18.993   55.307   18.993   0.0000   0.0000   59.182   14.184  ?   ?  0.000000 14.18448 
1 1 1    2   47    0 o   17.794   8.6664 -15.0153   11.376 -15.0153   11.376   0.0000   0.0000   17.794   8.6664  ?   ?  0.000000 8.666438 
1 1 1    2   47    1 o   18.315   8.8358 -12.2313   11.120 -12.2313   11.120   0.0000   0.0000   18.315   8.8358  ?   ?  0.000000 8.835759 
1 1 1    2   47    2 o   31.181   10.460   13.789   8.8150   17.664   11.987   9.2257   13.008   34.173   12.162   28.716   11.950 5.456625 17.05062 
1 1 1    2   47    3 o   20.435   9.0550   0.0400   8.4144   17.598   12.078 -16.5180   11.729   34.135   12.201   17.788   8.6933 16.34714 14.98156 
1 1 1    2   47    4 o   16.400   7.7268  -6.0280   7.5176  -0.7802   8.9616 -18.4914   13.811   20.549   9.2089   19.248   9.4125 1.300348 13.16809 
1 1 1    2   47    5 o   31.019   13.112   11.484   16.040   0.0000   0.0000   11.484   16.040  ?   ?    31.019   13.112 0.000000 13.11188 
1 1 1    2   47    6 o   37.772   14.180   23.549   16.628   0.0000   0.0000   23.549   16.628  ?   ?    37.772   14.180 0.000000 14.18014 
1 1 1    2   47    7 o   30.651   10.952   13.026   9.7308   21.628   12.539   0.0003   15.429   37.440   12.474   25.985   11.822 11.45507 17.18576 
1 1 1    2   47    8 o   29.071   11.188   10.801   10.509   7.5209   14.423   14.514   15.344   28.680   12.288   32.625   13.210 -3.944546 18.04150 
1 1 1    2   48    0 o   35.447   10.741   18.831   9.4805   23.902   12.940   12.955   13.930   38.160   12.671   30.559   12.506 7.600983 17.80320 
1 1 1    2   48    1 o   38.477   11.364   22.685   10.717   18.043   14.697   27.956   15.660   33.722   13.160   39.973   13.928 -6.251026 19.16192 
1 1 1    2   48    2 o   34.326   13.108   18.796   14.352   18.796   14.352   0.0000   0.0000   34.326   13.108  ?   ?  0.000000 13.10789 
1 1 1    2   48    3 o   28.762   12.496   8.0930   15.324   0.0000   0.0000   8.0930   15.324  ?   ?    28.762   12.496 0.000000 12.49560 
1 1 1    3  -47    4 o   21.126   9.1420   1.3070   8.1366   10.430   11.580  -7.5889   11.435   29.426   11.622   20.338   9.5659 9.087893 15.05241 
1 1 1    3  -47    5 o   31.324   11.735   13.279   11.376   13.279   11.376   0.0000   0.0000   31.324   11.735  ?   ?  0.000000 11.73540 
1 1 1    3  -47    6 o   41.987   13.679   28.398   15.109   0.0000   0.0000   28.398   15.109  ?   ?    41.987   13.679 0.000000 13.67933 
1 1 1    3  -47    7 o   41.380   10.422   24.310   9.8799   17.719   13.369   32.241   14.665   34.520   12.762   45.067   13.290 -10.54669 18.42539 
1 1 1    3  -47    8 o   30.815   10.953   13.181   9.7207   11.286   13.508   15.216   13.999   30.319   12.351   32.799   12.831 -2.480003 17.80951 
1 1 1    3  -47    9 f   30.367   12.437   11.392   13.790   0.0000   0.0000   11.392   13.790  ?   ?    30.367   12.437 0.000000 12.43738 
1 1 1    3  -46    0 o   25.962   10.867   5.0933   10.850   0.0000   0.0000   5.0933   10.850  ?   ?    25.962   10.867 0.000000 10.86742 
1 1 1    3  -46    1 o   42.540   9.5110   24.364   9.0419   16.658   12.608   32.525   12.974   34.454   12.447   47.407   11.945 -12.95224 17.25180 
1 1 1    3  -46    2 o   29.396   10.070   11.329   8.1728   12.964   11.401   9.6003   11.722   31.477   11.757   29.227   11.645 2.249397 16.54777 
1 1 1    3  -46    3 o   38.686   10.741   21.065   9.8636   30.591   13.602   10.500   14.324   45.230   12.635   30.812   12.654 14.41789 17.88171 
1 1 1    3  -46    4 o   24.454   9.7488   5.7702   8.2205   3.5336   10.627   9.1027   12.972   24.755   10.576   29.394   12.054 -4.639088 16.03537 
1 1 1    3  -46    5 o   37.883   10.583   20.200   9.5425   8.4791   12.599   35.969   14.614   28.800   11.852   48.781   12.881 -19.98117 17.50361 
1 1 1    3  -46    6 o   33.806   12.177   16.224   12.056   16.224   12.056   0.0000   0.0000   33.806   12.177  ?   ?  0.000000 12.17722 
1 1 1    3  -46    7 o   25.669   9.9946   7.2398   8.4612   11.373   11.046   1.3723   13.162   29.939   11.483   25.379   11.281 4.560648 16.09711 
1 1 1    3  -46    8 o   31.389   11.156   13.562   10.084   0.0002   14.870   25.106   13.720   25.895   11.711   40.205   13.031 -14.31063 17.51965 
1 1 1    3  -46    9 o   51.969   10.344   37.612   11.890   57.425   17.380   20.184   16.301   61.915   12.672   36.201   13.933 25.71473 18.83338 
1 1 1    3  -46   10 o   23.738   11.022  -4.6134   14.394   0.0000   0.0000  -4.6134   14.394  ?   ?    23.738   11.022 0.000000 11.02161 
1 1 1    3  -46   12 o   17.933   8.4901  -7.5468   9.2800   7.5942   13.644 -20.5806   12.659   28.207   12.015   17.770   8.7540 10.43658 14.86564 
1 1 1    3  -46   13 o   41.301   13.918   28.759   15.604   0.0000   0.0000   28.759   15.604  ?   ?    41.301   13.918 0.000000 13.91753 
1 1 1    3  -46   14 o   27.315   10.882   8.9008   10.237   2.4098   14.875   14.742   14.110   26.305   11.820   32.092   12.779 -5.787136 17.40771 
1 1 1    3  -46   15 o   37.624   11.126   21.253   10.266   21.365   13.845   21.116   15.302   36.316   13.054   35.875   13.573 0.4416389 18.83161 
1 1 1    3  -46   16 o   18.157   8.9388 -20.0541   13.127 -20.0541   13.127   0.0000   0.0000   18.157   8.9388  ?   ?  0.000000 8.938826 
1 1 1    3  -45    0 o   42.613   9.7925   24.266   9.3652   12.707   12.578   38.645   14.029   32.122   12.270   52.435   11.939 -20.31251 17.12012 
1 1 1    3  -45    1 o   24.151   10.387   2.1992   10.378   0.0000   0.0000   2.1992   10.378  ?   ?    24.151   10.387 0.000000 10.38690 
1 1 1    3  -45    2 o   39.617   13.192   22.838   14.024   0.0000   0.0000   22.838   14.024  ?   ?    39.617   13.192 0.000000 13.19176 
1 1 1    3  -45    3 o   35.637   12.810   17.513   13.334   0.0000   0.0000   17.513   13.334  ?   ?    35.637   12.810 0.000000 12.81007 
1 1 1    3  -45    4 o   57.904   9.0352   43.452   11.602   28.403   15.084   65.254   18.155   43.527   13.613   68.403   12.016 -24.87524 18.15803 
1 1 1    3  -45    5 o   27.347   11.640   4.8242   12.788   0.0000   0.0000   4.8242   12.788  ?   ?    27.347   11.640 0.000000 11.63956 
1 1 1    3  -45    6 o   27.755   10.360   9.0481   8.8495   3.0770   11.664   17.148   13.585   25.581   11.007   35.253   12.893 -9.671675 16.95239 
1 1 1    3  -45    7 o   48.068   14.201   35.799   16.733   35.799   16.733   0.0000   0.0000   48.068   14.201  ?   ?  0.000000 14.20102 
1 1 1    3  -45    8 o   28.784   12.175   6.6928   13.846   6.6928   13.846   0.0000   0.0000   28.784   12.175  ?   ?  0.000000 12.17537 
1 1 1    3  -45    9 o   41.342   14.063   26.566   15.935   26.566   15.935   0.0000   0.0000   41.342   14.063  ?   ?  0.000000 14.06337 
1 1 1    3  -45   10 o   53.089   10.068   38.227   11.804   43.610   17.244   33.481   16.193   52.936   13.998   46.070   14.054 6.866783 19.83549 
1 1 1    3  -45   11 o   63.695   9.0177   53.322   12.800   42.152   18.583   63.404   17.656   50.599   14.970   66.458   12.032 -15.85935 19.20579 
1 1 1    3  -45   12 o   46.573   13.794   34.453   15.770   0.0000   0.0000   34.453   15.770  ?   ?    46.573   13.794 0.000000 13.79361 
1 1 1    3  -45   13 o   39.601   11.316   22.899   10.786   27.482   15.647   18.749   14.888   41.195   13.937   35.394   13.389 5.801315 19.32617 
1 1 1    3  -45   14 o   30.552   11.193   12.720   10.245   7.0431   15.120   17.540   13.931   28.836   12.470   34.386   12.964 -5.549845 17.98818 
1 1 1    3  -45   15 o   15.401   7.5282 -13.6777   8.8092 -23.6614   13.391  -6.0609   11.696   17.829   8.8237   20.937   9.7923 -3.107964 13.18127 
1 1 1    3  -45   16 o   27.266   10.492   9.2718   9.2427   16.215   15.180   5.1817   11.651   33.181   13.241   25.795   11.048 7.385040 17.24490 
1 1 1    3  -45   17 o   32.154   11.555   15.245   10.847   29.314   15.696   2.3815   15.008   41.305   13.958   26.288   11.838 15.01679 18.30237 
1 1 1    3  -45   18 o   19.710   9.5700 -15.0098   13.583 -15.0098   13.583   0.0000   0.0000   19.710   9.5700  ?   ?  0.000000 9.570007 
1 1 1    3  -45   19 o   37.355   14.036   24.392   16.300   24.392   16.300   0.0000   0.0000   37.355   14.036  ?   ?  0.000000 14.03607 
1 1 1    3  -44    0 o   28.870   10.708   9.4895   9.4260   17.130   12.054  -2.5372   15.123   35.900   12.231   26.287   11.856 9.613363 17.03434 
1 1 1    3  -44    1 o   60.772   8.5379   46.464   11.567   32.716   16.302   60.405   16.416   47.449   14.017   67.620   10.965 -20.17082 17.79605 
1 1 1    3  -44    2 o   34.300   12.072   15.193   11.783   0.0000   0.0000   15.193   11.783  ?   ?    34.300   12.072 0.000000 12.07180 
1 1 1    3  -44    3 o   39.020   13.154   21.057   13.939   0.0000   0.0000   21.057   13.939  ?   ?    39.020   13.154 0.000000 13.15410 
1 1 1    3  -44    4 o   48.746   9.8749   31.088   10.656   20.874   15.065   41.317   15.076   38.870   13.652   54.640   12.329 -15.77074 18.39570 
1 1 1    3  -44    5 o   34.686   10.881   15.982   9.6291   7.1773   13.409   25.356   13.836   29.519   12.195   42.302   13.007 -12.78221 17.82979 
1 1 1    3  -44    6 o   20.531   9.2592  -2.7641   9.2207  -9.3875   14.994   1.2643   11.693   23.667   11.075   25.035   10.895 -1.367590 15.53575 
1 1 1    3  -44    7 o   35.115   11.262   16.549   10.266   21.987   15.092   11.864   14.006   39.443   13.677   32.480   12.796 6.963234 18.72945 
1 1 1    3  -44    8 o   33.890   13.140   13.932   14.577   13.932   14.577   0.0000   0.0000   33.890   13.140  ?   ?  0.000000 13.13982 
1 1 1    3  -44    9 o   21.295   10.064 -10.5491   12.929 -10.5491   12.929   0.0000   0.0000   21.295   10.064  ?   ?  0.000000 10.06366 
1 1 1    3  -44   10 o   65.738   8.7056   55.101   12.797   56.339   18.731   54.016   17.526   62.335   13.499   61.654   12.818 0.6805954 18.61546 
1 1 1    3  -44   11 f   25.066   11.130   0.0002   12.779   0.0000   0.0000   0.0002   12.779  ?   ?    25.066   11.130 0.000000 11.13018 
1 1 1    3  -44   12 o   61.491   9.1672   49.130   12.528   26.641   18.083   69.889   17.373   41.558   14.921   71.896   10.881 -30.33792 18.46670 
1 1 1    3  -44   13 o   34.142   13.015   15.532   14.133   0.0000   0.0000   15.532   14.133  ?   ?    34.142   13.015 0.000000 13.01485 
1 1 1    3  -44   14 o   40.461   11.377   23.311   10.991  -2.2964   16.266   44.827   14.910   26.406   12.061   56.041   11.969 -29.63531 16.99205 
1 1 1    3  -44   15 o   38.472   11.564   21.390   11.021   23.618   16.227   19.483   15.015   38.995   14.117   36.358   13.510 2.637489 19.53946 
1 1 1    3  -44   16 f   22.152   9.7616   0.5406   9.6499  -8.4041   14.423   7.7887   12.984   22.716   10.703   28.455   11.898 -5.739248 16.00331 
1 1 1    3  -44   17 o   17.234   8.2591  -9.9920   9.3478   5.1774   13.614 -23.5242   12.858   27.249   11.808   17.440   8.6339 9.808483 14.62789 
1 1 1    3  -44   18 o   25.127   10.205   6.2923   9.1909   4.2701   15.152   7.4696   11.561   27.467   12.162   27.200   11.288 0.2672901 16.59330 
1 1 1    3  -44   19 o   24.452   10.854   1.9130   12.141   1.9130   12.141   0.0000   0.0000   24.452   10.854  ?   ?  0.000000 10.85361 
1 1 1    3  -44   20 o   32.012   13.295   14.461   16.051   14.461   16.051   0.0000   0.0000   32.012   13.295  ?   ?  0.000000 13.29456 
1 1 1    3  -43    0 o   73.560   7.8732   66.437   13.070   55.375   17.186   81.613   20.130   64.314   12.100   78.888   11.467 -14.57336 16.67045 
1 1 1    3  -43    1 o   30.267   10.550   11.076   8.9854   20.431   11.124  -6.4912   15.243   39.081   11.587   25.164   11.561 13.91717 16.36840 
1 1 1    3  -43    2 o   62.919   8.0795   48.973   11.385   35.290   16.460   61.525   15.764   49.879   13.886   69.187   10.249 -19.30849 17.25837 
1 1 1    3  -43    3 o   71.981   12.380   69.681   19.692   0.0000   0.0000   69.681   19.692  ?   ?    71.981   12.380 0.000000 12.37986 
1 1 1    3  -43    5 o   70.536   7.6768   61.095   12.213   47.708   16.698   76.495   17.910   58.944   12.730   77.003   10.412 -18.05943 16.44621 
1 1 1    3  -43    6 o   42.780   10.031   23.986   9.6655   23.287   13.083   24.825   14.342   41.119   12.649   42.171   13.286 -1.052338 18.34448 
1 1 1    3  -43    7 o   23.670   11.065  -9.6663   14.902  -9.6663   14.902   0.0000   0.0000   23.670   11.065  ?   ?  0.000000 11.06458 
1 1 1    3  -43    8 o   30.494   10.993   11.166   9.8265   17.408   14.429   5.7679   13.419   36.543   13.300   28.888   12.089 7.654676 17.97272 
1 1 1    3  -43    9 o   37.988   14.487   18.867   17.517   18.867   17.517   0.0000   0.0000   37.988   14.487  ?   ?  0.000000 14.48740 
1 1 1    3  -43   11 o   56.369   13.139   45.184   16.663   0.0000   0.0000   45.184   16.663  ?   ?    56.369   13.139 0.000000 13.13875 
1 1 1    3  -43   12 o   46.710   10.700   29.411   11.211   34.404   16.530   25.157   15.257   48.150   14.085   41.642   13.756 6.508213 19.68790 
1 1 1    3  -43   13 o   58.918   9.2837   44.857   12.125   23.144   17.666   64.193   16.671   39.992   14.691   69.347   10.841 -29.35515 18.25765 
1 1 1    3  -43   14 o   12.913   6.5459 -33.1020   9.8606   0.0000   0.0000 -33.1020   9.8606  ?   ?    12.913   6.5459 0.000000 6.545859 
1 1 1    3  -43   15 o   43.105   13.697   27.753   15.213   0.0000   0.0000   27.753   15.213  ?   ?    43.105   13.697 0.000000 13.69713 
1 1 1    3  -43   16 o   25.184   10.445   4.6930   9.8904  -9.5948   14.732   16.416   13.345   23.025   10.839   34.728   12.766 -11.70239 16.74657 
1 1 1    3  -43   17 o   22.997   9.8184   2.3810   9.1494   13.364   15.061  -4.0426   11.518   32.948   13.175   22.013   10.090 10.93546 16.59509 
1 1 1    3  -43   18 o   16.568   7.8978  -8.6854   8.3099  -8.3653   11.080  -9.0968   12.563   19.851   9.3613   21.052   9.9401 -1.201527 13.65426 
1 1 1    3  -43   19 o   57.350   14.597   52.959   19.238   52.959   19.238   0.0000   0.0000   57.350   14.597  ?   ?  0.000000 14.59749 
1 1 1    3  -43   20 o   31.421   13.143   11.815   15.850   11.815   15.850   0.0000   0.0000   31.421   13.143  ?   ?  0.000000 13.14254 
1 1 1    3  -43   21 o   34.118   12.941   17.632   13.930   17.632   13.930   0.0000   0.0000   34.118   12.941  ?   ?  0.000000 12.94110 
1 1 1    3  -43   22 o   31.666   13.270   13.454   16.207   13.454   16.207   0.0000   0.0000   31.666   13.270  ?   ?  0.000000 13.27041 
1 1 1    3  -42    0 o   58.404   12.307   45.340   15.956   45.340   15.956   0.0000   0.0000   58.404   12.307  ?   ?  0.000000 12.30655 
1 1 1    3  -42    1 o   39.557   10.033   20.176   9.1107   18.636   13.583   21.436   12.283   38.062   12.984   40.252   12.232 -2.190899 17.83811 
1 1 1    3  -42    2 o   65.565   7.2821   52.037   10.761   43.962   15.717   59.162   14.764   57.507   12.295   68.666   9.6448 -11.15916 15.62616 
1 1 1    3  -42    3 o   68.030   7.7584   56.378   11.884   42.198   16.195   72.920   17.492   55.926   12.896   75.873   10.324 -19.94680 16.51925 
1 1 1    3  -42    4 f   34.490   10.782   15.174   9.4631  -0.3958   13.269   31.293   13.500   26.141   11.486   48.362   12.184 -22.22120 16.74438 
1 1 1    3  -42    5 o   34.575   12.747   14.064   13.320   0.0000   0.0000   14.064   13.320  ?   ?    34.575   12.747 0.000000 12.74668 
1 1 1    3  -42    6 o   34.127   12.132   14.173   11.926   14.173   11.926   0.0000   0.0000   34.127   12.132  ?   ?  0.000000 12.13250 
1 1 1    3  -42    7 o   27.144   10.121   7.7457   8.4410   13.920   11.193  -0.3957   12.853   33.651   11.772   25.696   11.297 7.954903 16.31519 
1 1 1    3  -42    8 o   72.047   11.719   68.128   18.692   0.0000   0.0000   68.128   18.692  ?   ?    72.047   11.719 0.000000 11.71946 
1 1 1    3  -42    9 o   52.748   10.372   36.064   12.094   26.339   16.930   46.200   17.284   43.457   14.495   57.890   13.303 -14.43255 19.67440 
1 1 1    3  -42   10 o   23.705   10.019   2.2200   9.3641   5.9120   13.947  -0.8103   12.636   29.577   12.347   25.172   11.128 4.404667 16.62129 
1 1 1    3  -42   11 o   60.411   13.678   51.176   18.501   51.176   18.501   0.0000   0.0000   60.411   13.678  ?   ?  0.000000 13.67841 
1 1 1    3  -42   12 o   69.613   12.780   66.312   19.644   66.312   19.644   0.0000   0.0000   69.613   12.780  ?   ?  0.000000 12.78029 
1 1 1    3  -42   13 o   33.726   11.393   14.743   10.456  -4.3469   15.537   30.546   14.136   25.965   11.832   46.627   12.825 -20.66175 17.44940 
1 1 1    3  -42   14 o   82.494   7.9159   84.265   14.787   77.664   21.527   90.162   20.346   74.750   13.036   82.640   11.013 -7.890137 17.06565 
1 1 1    3  -42   15 o   64.891   8.8976   53.571   12.888   64.656   18.897   43.931   17.622   68.320   12.527   54.770   13.987 13.55012 18.77692 
1 1 1    3  -42   16 o   34.253   13.144   14.685   14.478   0.0000   0.0000   14.685   14.478  ?   ?    34.253   13.144 0.000000 13.14414 
1 1 1    3  -42   17 o   19.293   8.9537  -5.8798   9.4821  -7.6665   14.024  -4.3752   12.870   23.186   10.804   23.356   10.691 -0.1696415 15.19918 
1 1 1    3  -42   18 o   38.972   11.632   21.343   11.181   16.381   16.342   25.709   15.330   35.419   13.861   41.513   13.792 -6.093727 19.55361 
1 1 1    3  -42   19 o   62.464   8.7029   50.204   12.124   43.615   16.727   57.498   17.599   54.067   13.529   63.448   12.544 -9.380741 18.44987 
1 1 1    3  -42   20 o   27.115   10.982   7.1197   10.608   13.896   15.654   1.3662   14.425   33.355   13.400   26.587   11.814 6.768457 17.86439 
1 1 1    3  -42   21 o   32.180   11.606   14.109   10.955   18.224   16.169   10.617   14.896   35.601   13.829   31.025   12.839 4.575407 18.87011 
1 1 1    3  -42   22 o   33.938   13.691   16.027   16.416   16.027   16.416   0.0000   0.0000   33.938   13.691  ?   ?  0.000000 13.69124 
1 1 1    3  -42   23 o   67.521   13.717   71.802   20.507   71.802   20.507   0.0000   0.0000   67.521   13.717  ?   ?  0.000000 13.71713 
1 1 1    3  -41    0 o   25.961   10.033   5.9996   8.4780   13.828   12.122  -1.4963   11.862   34.375   12.230   24.547   10.820 9.827909 16.32925 
1 1 1    3  -41    1 o   12.471   6.2418 -20.3186   7.5187 -20.3186   7.5187   0.0000   0.0000   12.471   6.2418  ?   ?  0.000000 6.241816 
1 1 1    3  -41    2 o   45.835   12.778   27.729   13.927   27.729   13.927   0.0000   0.0000   45.835   12.778  ?   ?  0.000000 12.77750 
1 1 1    3  -41    3 f   30.079   9.5800   10.987   7.4385   25.445   11.682   1.1262   9.6472   44.311   11.426   23.671   10.093 20.64069 15.24564 
1 1 1    3  -41    4 o  110.553   6.7923  145.139   17.131  110.399   23.852  182.151   24.620   93.477   11.364  122.470   8.8284 -28.99286 14.39027 
1 1 1    3  -41    5 o   51.778   9.3388   33.454   10.677   21.028   13.741   52.390   16.963   40.371   13.037   63.596   12.076 -23.22481 17.77084 
1 1 1    3  -41    6 o  100.168   10.078  124.429   22.829   0.0000   0.0000  124.429   22.829  ?   ?   100.168   10.078 0.000000 10.07840 
1 1 1    3  -41    7 f   47.432   13.406   30.196   15.220   0.0000   0.0000   30.196   15.220  ?   ?    47.432   13.406 0.000000 13.40571 
1 1 1    3  -41    8 o  112.050   6.7471  149.374   17.251  141.838   23.853  157.638   24.980  107.022   9.8320  112.934   9.7437 -5.912270 13.84226 
1 1 1    3  -41    9 o   46.432   10.981   27.979   11.504   20.773   17.885   33.065   15.025   40.648   14.805   49.581   13.046 -8.933121 19.73257 
1 1 1    3  -41   10 o  108.159   7.2856  140.422   17.959  135.420   26.625  144.597   24.326  102.882   11.485  107.701   9.9656 -4.818039 15.20557 
1 1 1    3  -41   11 o   96.432   7.5477  112.301   16.553  126.427   24.756  100.881   22.260   99.603   11.026   88.757   11.188 10.84637 15.70858 
1 1 1    3  -41   12 o   24.431   11.399 -10.5027   15.698 -10.5027   15.698   0.0000   0.0000   24.431   11.399  ?   ?  0.000000 11.39936 
1 1 1    3  -41   13 o  100.975   11.407  131.966   25.943  131.966   25.943   0.0000   0.0000  100.975   11.407  ?   ?  0.000000 11.40713 
1 1 1    3  -41   14 o   61.813   8.8333   47.822   12.161   52.281   19.687   45.070   15.465   60.780   14.359   57.998   12.027 2.781872 18.73024 
1 1 1    3  -41   15 o  107.338   7.3823  139.957   18.055  141.502   26.517  138.622   24.652  104.161   11.285  103.929   10.490 0.2318268 15.40779 
1 1 1    3  -41   16 o   41.738   10.971   23.362   10.633   25.342   17.929   22.287   13.206   42.221   14.888   40.214   12.760 2.007126 19.60801 
1 1 1    3  -41   17 o   51.688   13.912   38.783   16.847   0.0000   0.0000   38.783   16.847  ?   ?    51.688   13.912 0.000000 13.91223 
1 1 1    3  -41   18 o   37.966   11.264   19.655   10.510   8.0161   14.422   32.833   15.347   30.463   12.622   47.563   13.468 -17.09961 18.45832 
1 1 1    3  -41   19 o   39.519   11.605   21.703   11.203   15.734   16.578   26.720   15.199   35.415   13.931   42.634   13.706 -7.218933 19.54285 
1 1 1    3  -41   20 o   36.006   13.940   17.244   16.389   17.244   16.389   0.0000   0.0000   36.006   13.940  ?   ?  0.000000 13.94020 
1 1 1    3  -41   21 o   34.233   11.706   16.027   11.043   17.863   16.160   14.418   15.126   36.123   13.880   33.844   13.308 2.278770 19.22942 
1 1 1    3  -41   22 o   50.804   8.2725   33.170   9.3034   24.040   15.422   38.394   11.665   39.873   13.826   53.588   9.8589 -13.71467 16.98067 
1 1 1    3  -41   23 f   57.181   13.419   49.458   17.287   49.458   17.287   0.0000   0.0000   57.181   13.419  ?   ?  0.000000 13.41942 
1 1 1    3  -41   24 o   30.497   11.449   12.243   10.839   12.243   10.839   0.0000   0.0000   30.497   11.449  ?   ?  0.000000 11.44877 
1 1 1    3  -40    0 o   50.526   8.9064   31.377   9.9392   15.887   13.648   48.871   14.504   36.855   12.990   62.655   10.467 -25.80045 16.68213 
1 1 1    3  -40    1 o   51.151   7.8993   31.705   8.9648   18.285   13.119   43.462   12.279   38.534   12.757   59.509   9.3055 -20.97505 15.79014 
1 1 1    3  -40    2 o   35.934   11.916   15.641   11.446   15.641   11.446   0.0000   0.0000   35.934   11.916  ?   ?  0.000000 11.91640 
1 1 1    3  -40    3 o   75.152   9.8829   69.331   16.614   69.331   16.614   0.0000   0.0000   75.152   9.8829  ?   ?  0.000000 9.882895 
1 1 1    3  -40    4 o   30.219   9.0309   11.143   6.7361   5.9782   9.9350   15.538   9.1642   27.358   10.777   35.343   10.527 -7.985455 15.06519 
1 1 1    3  -40    5 o   32.505   10.061   12.917   8.2619   11.731   10.432   14.912   13.531   32.213   11.357   36.071   12.912 -3.858070 17.19587 
1 1 1    3  -40    6 o   81.873   10.726   83.177   19.648   0.0000   0.0000   83.177   19.648  ?   ?    81.873   10.726 0.000000 10.72619 
1 1 1    3  -40    7 o   89.502   11.046   99.766   22.184   0.0000   0.0000   99.766   22.184  ?   ?    89.502   11.046 0.000000 11.04635 
1 1 1    3  -40    8 o   48.764   13.334   31.329   15.330   0.0000   0.0000   31.329   15.330  ?   ?    48.764   13.334 0.000000 13.33353 
1 1 1    3  -40    9 o  115.031   6.6603  156.483   17.488  146.721   24.126  167.292   25.386  109.504   9.7114  117.101   9.5392 -7.596344 13.61273 
1 1 1    3  -40   10 o   97.766   7.4585  114.204   16.590  119.879   24.949  109.706   22.212   97.668   11.355   93.991   10.487 3.676384 15.45665 
1 1 1    3  -40   11 o  107.934   7.3409  139.083   18.056  150.770   26.894  129.491   24.363  109.918   10.813  101.990   10.573 7.928276 15.12311 
1 1 1    3  -40   12 o   74.652   8.4976   67.919   14.284   89.710   21.698   51.254   18.976   83.941   11.584   61.848   13.741 22.09304 17.97225 
1 1 1    3  -40   13 o   57.985   13.411   45.122   17.472   45.122   17.472   0.0000   0.0000   57.985   13.411  ?   ?  0.000000 13.41097 
1 1 1    3  -40   14 o   41.648   15.156   22.169   18.738   22.169   18.738   0.0000   0.0000   41.648   15.156  ?   ?  0.000000 15.15622 
1 1 1    3  -40   15 o   38.633   14.687   17.750   17.968   17.750   17.968   0.0000   0.0000   38.633   14.687  ?   ?  0.000000 14.68720 
1 1 1    3  -40   16 o   37.686   11.983   18.584   11.642   21.774   18.212   16.379   15.140   40.846   14.930   36.704   13.579 4.142128 20.18164 
1 1 1    3  -40   17 o   75.900   8.6349   71.436   14.758   83.669   22.557   62.282   19.513   78.797   12.936   67.702   13.046 11.09503 18.37196 
1 1 1    3  -40   18 o   35.451   13.414   15.160   14.946   0.0000   0.0000   15.160   14.946  ?   ?    35.451   13.414 0.000000 13.41427 
1 1 1    3  -40   19 o   25.654   11.396  -0.8543   13.409   0.0000   0.0000  -0.8543   13.409  ?   ?    25.654   11.396 0.000000 11.39582 
1 1 1    3  -40   20 f   62.328   8.0784   48.533   11.271   71.993   17.693   32.509   14.623   73.930   10.755   47.790   13.004 26.13959 16.87461 
1 1 1    3  -40   21 o   50.451   8.8549   32.701   9.8678   41.290   15.487   26.831   12.803   53.958   12.728   43.583   12.288 10.37507 17.69135 
1 1 1    3  -40   22 o   24.064   9.5190   5.2936   7.7795   11.331   12.832   1.7853   9.7820   31.360   12.280   23.417   10.078 7.943624 15.88581 
1 1 1    3  -40   23 o   42.917   8.8175   24.059   8.3847   34.784   11.931   13.594   11.786   50.547   10.634   32.421   11.983 18.12605 16.02127 
1 1 1    3  -40   24 o   20.341   9.0882  -1.3864   8.6567  -1.3864   8.6567   0.0000   0.0000   20.341   9.0882  ?   ?  0.000000 9.088228 
1 1 1    3  -40   25 o   52.658   11.705   39.663   13.764   39.663   13.764   0.0000   0.0000   52.658   11.705  ?   ?  0.000000 11.70526 
1 1 1    3  -39    0 o   46.470   8.3900   26.280   8.6091   40.373   11.592   8.9487   12.856   57.624   9.0752   31.856   12.343 25.76786 15.32016 
1 1 1    3  -39    1 o   57.259   7.4539   39.147   9.5522   28.845   13.780   48.675   13.253   47.590   12.480   63.263   9.4254 -15.67280 15.63920 
1 1 1    3  -39    2 o   53.233   11.494   35.625   13.615   35.625   13.615   0.0000   0.0000   53.233   11.494  ?   ?  0.000000 11.49380 
1 1 1    3  -39    3 o   71.114   9.8187   61.533   15.580   61.533   15.580   0.0000   0.0000   71.114   9.8187  ?   ?  0.000000 9.818690 
1 1 1    3  -39    4 o   38.143   12.144   17.769   11.954   17.769   11.954   0.0000   0.0000   38.143   12.144  ?   ?  0.000000 12.14437 
1 1 1    3  -39    5 o   54.595   10.236   36.856   12.340   0.0000   0.0000   36.856   12.340  ?   ?    54.595   10.236 0.000000 10.23563 
1 1 1    3  -39    6 o   31.638   9.5279   12.138   7.4765   11.907   10.355   12.389   10.807   32.535   11.326   33.163   11.569 -0.6278725 16.19009 
1 1 1    3  -39    7 o   58.673   8.0640   41.399   10.560   35.411   13.866   49.667   16.294   52.900   11.741   62.896   11.732 -9.995735 16.59763 
1 1 1    3  -39    8 o   26.946   11.524   1.0830   12.644   0.0000   0.0000   1.0830   12.644  ?   ?    26.946   11.524 0.000000 11.52427 
1 1 1    3  -39    9 o  103.011   9.9226  128.862   23.143   0.0000   0.0000  128.862   23.143  ?   ?   103.011   9.9226 0.000000 9.922649 
1 1 1    3  -39   10 o   85.686   6.9593   86.885   13.553   86.640   18.335   87.180   20.121   84.371   9.6533   84.108   10.676 0.2636337 14.39315 
1 1 1    3  -39   11 o   41.970   9.7990   22.064   9.2559   29.605   11.959   10.797   14.618   48.321   11.038   33.920   13.156 14.40163 17.17354 
1 1 1    3  -39   12 o   46.636   11.431   27.829   12.124   20.358   19.158   32.819   15.658   41.614   15.296   50.007   13.392 -8.392784 20.33029 
1 1 1    3  -39   13 o   45.923   11.587   27.130   12.196   37.940   18.960   19.500   15.929   53.030   14.954   39.998   14.039 13.03181 20.51155 
1 1 1    3  -39   14 f  114.599   7.2619  156.277   18.980  155.880   28.155  156.607   25.696  111.753   11.138  112.873   10.035 -1.120537 14.99215 
1 1 1    3  -39   15 o   32.863   13.789   6.1877   17.533   6.1877   17.533   0.0000   0.0000   32.863   13.789  ?   ?  0.000000 13.78930 
1 1 1    3  -39   16 o   81.323   13.124   86.732   23.634   86.732   23.634   0.0000   0.0000   81.323   13.124  ?   ?  0.000000 13.12413 
1 1 1    3  -39   17 o   32.766   11.816   12.399   11.354  -3.7931   18.020   23.061   14.622   28.836   12.979   41.767   13.445 -12.93117 18.68790 
1 1 1    3  -39   18 o   61.370   9.2027   47.010   12.548   36.207   18.270   56.657   17.265   50.790   14.794   65.831   11.877 -15.04128 18.97179 
1 1 1    3  -39   19 o   40.004   11.825   21.251   11.599   0.0000   0.0000   21.251   11.599  ?   ?    40.004   11.825 0.000000 11.82477 
1 1 1    3  -39   20 o   45.578   11.641   27.917   12.205   0.0000   0.0000   27.917   12.205  ?   ?    45.578   11.641 0.000000 11.64134 
1 1 1    3  -39   21 o   77.283   7.7419   73.381   13.532   81.763   22.622   68.712   16.886   77.012   13.294   72.884   10.401 4.128601 16.87928 
1 1 1    3  -39   22 o   58.445   7.9471   42.568   10.372   26.206   15.369   56.252   14.055   42.743   13.787   66.225   9.5322 -23.48190 16.76107 
1 1 1    3  -39   23 o   52.605   8.3348   35.062   9.7166   39.493   14.488   31.440   13.099   53.243   12.140   47.430   12.031 5.812424 17.09194 
1 1 1    3  -39   24 o   20.421   8.3277   2.7938   6.1495   17.683   9.4618  -8.0953   8.0916   36.042   10.687   16.654   7.8970 19.38826 13.28792 
1 1 1    3  -39   25 o   23.462   9.9530   2.7483   9.2980   2.7483   9.2980   0.0000   0.0000   23.462   9.9530  ?   ?  0.000000 9.953035 
1 1 1    3  -39   26 o   22.217   10.004  -1.8509   10.717  -1.8509   10.717   0.0000   0.0000   22.217   10.004  ?   ?  0.000000 10.00411 
1 1 1    3  -39   27 o   26.856   11.219   6.0763   11.528   6.0763   11.528   0.0000   0.0000   26.856   11.219  ?   ?  0.000000 11.21883 
1 1 1    3  -38    0 o   90.233   6.5317   95.298   13.420  104.652   19.187   86.341   18.776   93.722   9.0425   84.749   9.8477 8.973305 13.36951 
1 1 1    3  -38    1 o   42.884   11.460   22.883   11.481   22.883   11.481   0.0000   0.0000   42.884   11.460  ?   ?  0.000000 11.45964 
1 1 1    3  -38    2 o  152.398   6.5484  270.936   22.824  285.652   32.565  256.725   32.000  155.194   9.1944  146.903   9.5538 8.290619 13.25942 
1 1 1    3  -38    3 o   66.984   6.9700   52.891   10.547   44.033   14.932   61.708   14.898   59.706   11.324   71.695   9.2821 -11.98949 14.64204 
1 1 1    3  -38    4 o   70.527   9.9579   60.146   15.652   0.0000   0.0000   60.146   15.652  ?   ?    70.527   9.9579 0.000000 9.957907 
1 1 1    3  -38    5 o   82.830   9.5986   82.340   17.889   82.340   17.889   0.0000   0.0000   82.830   9.5986  ?   ?  0.000000 9.598577 
1 1 1    3  -38    6 o   53.638   10.861   35.572   12.896   0.0000   0.0000   35.572   12.896  ?   ?    53.638   10.861 0.000000 10.86072 
1 1 1    3  -38    7 o   52.563   7.8682   33.096   9.1899   27.074   13.032   39.053   12.961   46.425   12.118   56.388   10.410 -9.962307 15.97536 
1 1 1    3  -38    8 o  120.090   6.6657  168.764   18.279  143.012   25.248  197.127   26.497  109.000   10.223  128.745   9.0353 -19.74486 13.64387 
1 1 1    3  -38    9 o  128.282   6.6043  192.542   19.357  199.175   26.860  185.376   27.920  129.304   9.1197  124.318   9.8779 4.985718 13.44403 
1 1 1    3  -38   10 o   97.498   10.120  114.834   22.290   0.0000   0.0000  114.834   22.290  ?   ?    97.498   10.120 0.000000 10.11999 
1 1 1    3  -38   11 o  102.590   6.8562  123.715   16.032   98.746   21.838  152.902   23.611   89.928   10.810  113.025   9.1917 -23.09693 14.18923 
1 1 1    3  -38   12 o   92.537   7.0683  101.012   14.881   74.645   20.094  133.038   22.145   77.549   11.664  105.256   9.2723 -27.70673 14.90022 
1 1 1    3  -38   13 o   85.654   8.1054   87.533   15.726   97.545   23.924   79.916   20.868   88.438   12.119   80.146   11.703 8.291801 16.84718 
1 1 1    3  -38   14 o   76.340   8.5219   70.118   14.660   54.511   22.604   81.449   19.260   63.848   15.582   81.363   10.576 -17.51500 18.83233 
1 1 1    3  -38   15 o   84.552   8.0878   85.654   15.486   92.164   23.605   80.736   20.518   85.366   12.427   80.372   11.460 4.993958 16.90460 
1 1 1    3  -38   16 o   69.849   14.176   64.314   21.922   64.314   21.922   0.0000   0.0000   69.849   14.176  ?   ?  0.000000 14.17579 
1 1 1    3  -38   17 o   50.731   15.503   34.992   19.695   34.992   19.695   0.0000   0.0000   50.731   15.503  ?   ?  0.000000 15.50340 
1 1 1    3  -38   18 o   50.299   9.7745   31.791   10.865   37.051   20.103   29.621   12.913   51.782   15.630   47.679   11.862 4.103279 19.62179 
1 1 1    3  -38   19 o   34.745   10.261   15.280   8.7373  -5.4726   18.145   21.544   9.9691   28.425   12.887   40.919   10.558 -12.49356 16.65970 
1 1 1    3  -38   20 o   27.419   10.628   6.9582   9.5334   41.289   18.548  -5.3669   11.114   54.502   14.566   21.860   9.9789 32.64123 17.65676 
1 1 1    3  -38   21 o   71.026   9.9882   63.741   15.814   0.0000   0.0000   63.741   15.814  ?   ?    71.026   9.9882 0.000000 9.988157 
1 1 1    3  -38   22 o   34.876   9.0850   15.587   7.3349  -0.4351   12.571   23.856   9.0316   25.335   11.154   43.120   9.4024 -17.78451 14.58811 
1 1 1    3  -38   23 f   33.906   9.9167   14.938   8.1943   15.836   12.613   14.283   10.779   35.187   12.480   33.530   11.562 1.656918 17.01254 
1 1 1    3  -38   24 o   35.471   12.651   16.453   12.977   16.453   12.977   0.0000   0.0000   35.471   12.651  ?   ?  0.000000 12.65068 
1 1 1    3  -38   25 o   64.503   7.2097   51.282   10.479   71.020   14.854   31.727   14.785   74.784   8.8347   46.805   13.207 27.97970 15.88978 
1 1 1    3  -38   26 o   48.887   8.9312   30.994   9.6405   32.257   14.414   29.972   12.968   47.039   12.956   45.905   12.139 1.133980 17.75394 
1 1 1    3  -38   28 o   36.904   11.851   19.490   11.366   19.490   11.366   0.0000   0.0000   36.904   11.851  ?   ?  0.000000 11.85116 
1 1 1    3  -37    1 o  128.267   6.4147  191.283   18.802  194.658   26.629  187.927   26.553  128.490   9.0991  126.183   9.2435 2.307526 12.97051 
1 1 1    3  -37    2 o   70.085   9.4878   58.707   14.852   0.0000   0.0000   58.707   14.852  ?   ?    70.085   9.4878 0.000000 9.487786 
1 1 1    3  -37    3 o   34.560   9.3923   14.498   7.6340   19.472   10.689   9.3200   10.906   39.924   11.218   31.158   11.526 8.765837 16.08333 
1 1 1    3  -37    4 o  104.312   6.4395  126.667   15.324  156.374   22.534  101.111   20.900  115.288   8.5878   92.094   10.063 23.19407 13.22949 
1 1 1    3  -37    5 f  167.321   6.7055  325.585   25.669  316.026   36.471  334.968   36.133  163.527   9.7733  168.567   9.3875 -5.039291 13.55152 
1 1 1    3  -37    6 o   36.315   12.483   14.709   12.563   14.709   12.563   0.0000   0.0000   36.315   12.483  ?   ?  0.000000 12.48344 
1 1 1    3  -37    7 o   67.054   10.348   54.307   15.395   54.307   15.395   0.0000   0.0000   67.054   10.348  ?   ?  0.000000 10.34785 
1 1 1    3  -37    8 o  130.729   6.4105  198.848   19.153  180.552   27.421  216.278   26.763  123.335   9.7783  135.536   8.6589 -12.20125 13.06112 
1 1 1    3  -37    9 o   64.298   7.9908   49.052   11.525   43.721   15.178   56.310   17.711   59.595   11.527   67.719   11.840 -8.124630 16.52394 
1 1 1    3  -37   10 o  110.014   6.7467  141.356   16.933  112.915   23.213  173.705   24.756   96.918   10.622  121.166   8.9763 -24.24886 13.90668 
1 1 1    3  -37   11 o   91.295   10.473  100.375   21.522   0.0000   0.0000  100.375   21.522  ?   ?    91.295   10.473 0.000000 10.47310 
1 1 1    3  -37   12 o   40.177   13.960   18.516   15.727   0.0000   0.0000   18.516   15.727  ?   ?    40.177   13.960 0.000000 13.96000 
1 1 1    3  -37   13 o   79.164   7.3955   73.995   13.266   60.917   17.630   91.063   20.141   70.375   11.311   86.771   10.328 -16.39590 15.31691 
1 1 1    3  -37   14 o   48.925   11.732   30.116   12.988   41.882   20.336   22.010   16.879   56.665   15.300   42.747   14.475 13.91713 21.06186 
1 1 1    3  -37   15 o  120.453   7.2038  170.797   19.801  161.704   29.745  178.034   26.535  114.933   11.441  121.778   9.5821 -6.845451 14.92379 
1 1 1    3  -37   16 o  105.269   7.3684  130.960   17.669  131.076   26.917  130.873   23.422  103.098   11.589  103.971   9.9481 -0.8731461 15.27329 
1 1 1    3  -37   17 o   50.035   9.6120   30.957   10.625   28.538   20.156   31.888   12.503   47.210   15.817   50.263   11.143 -3.053555 19.34810 
1 1 1    3  -37   18 o  123.873   10.822  188.712   30.424  188.712   30.424   0.0000   0.0000  123.873   10.822  ?   ?  0.000000 10.82220 
1 1 1    3  -37   19 o   91.088   7.0249   98.531   14.556  109.872   22.538   90.417   19.065   94.202   10.622   85.804   9.8720 8.397774 14.50085 
1 1 1    3  -37   20 o   61.526   7.2372   45.455   10.013   51.210   14.283   39.894   14.041   64.095   10.051   55.814   11.360 8.280956 15.16809 
1 1 1    3  -37   21 o   33.929   12.413   13.057   12.594   13.057   12.594   0.0000   0.0000   33.929   12.413  ?   ?  0.000000 12.41332 
1 1 1    3  -37   22 o   83.577   9.1248   86.159   17.199   0.0000   0.0000   86.159   17.199  ?   ?    83.577   9.1248 0.000000 9.124775 
1 1 1    3  -37   23 o   39.933   12.909   21.120   13.470   21.120   13.470   0.0000   0.0000   39.933   12.909  ?   ?  0.000000 12.90909 
1 1 1    3  -37   24 o   59.606   7.8565   43.733   10.474   54.497   15.570   34.835   14.156   64.775   10.870   50.683   12.308 14.09272 16.42111 
1 1 1    3  -37   25 o   16.828   7.4363  -1.1438   5.6375  -3.5276   8.9278   0.4371   7.2704   19.926   9.0364   20.164   8.6830 -0.2376194 12.53203 
1 1 1    3  -37   26 o   62.064   10.882   51.114   14.919   0.0000   0.0000   51.114   14.919  ?   ?    62.064   10.882 0.000000 10.88216 
1 1 1    3  -37   27 o   47.628   8.4144   28.960   8.8512   34.723   12.438   23.046   12.599   50.528   11.047   40.357   12.412 10.17099 16.61592 
1 1 1    3  -37   28 o   57.525   12.367   46.966   15.824   46.966   15.824   0.0000   0.0000   57.525   12.367  ?   ?  0.000000 12.36744 
1 1 1    3  -37   29 o   40.267   12.993   23.973   13.651   23.973   13.651   0.0000   0.0000   40.267   12.993  ?   ?  0.000000 12.99334 
1 1 1    3  -36    0 o  123.226   9.0748  178.187   25.455   0.0000   0.0000  178.187   25.455  ?   ?   123.226   9.0748 0.000000 9.074795 
1 1 1    3  -36    1 o   78.818   9.5137   73.620   16.842   0.0000   0.0000   73.620   16.842  ?   ?    78.818   9.5137 0.000000 9.513698 
1 1 1    3  -36    2 o   74.131   9.2627   65.112   15.399   0.0000   0.0000   65.112   15.399  ?   ?    74.131   9.2627 0.000000 9.262657 
1 1 1    3  -36    3 o   47.899   7.9497   27.343   8.4233   28.904   12.416   26.012   11.466   48.597   11.351   46.133   10.997 2.464317 15.80465 
1 1 1    3  -36    4 o  147.190   6.4593  251.084   21.742  273.733   31.212  229.734   30.304  152.943   8.9411  139.879   9.5069 13.06451 13.05081 
1 1 1    3  -36    5 o  175.572   6.8190  357.517   27.393  340.107   39.120  374.267   38.371  170.058   10.080  178.712   9.3991 -8.653702 13.78203 
1 1 1    3  -36    6 o   85.577   6.5607   85.244   12.773   89.664   18.417   81.148   17.729   87.110   9.3696   82.784   9.5150 4.326241 13.35379 
1 1 1    3  -36    7 o  152.328   9.4605  272.477   32.873  272.477   32.873   0.0000   0.0000  152.328   9.4605  ?   ?  0.000000 9.460490 
1 1 1    3  -36    8 o   82.969   9.7578   81.728   18.205   81.728   18.205   0.0000   0.0000   82.969   9.7578  ?   ?  0.000000 9.757777 
1 1 1    3  -36    9 o   19.392   8.9667  -7.4348   9.3799  -7.4348   9.3799   0.0000   0.0000   19.392   8.9667  ?   ?  0.000000 8.966653 
1 1 1    3  -36   10 o  183.023   6.8408  389.139   28.651  370.604   40.957  406.901   40.095  177.204   10.124  186.054   9.4312 -8.849808 13.83655 
1 1 1    3  -36   11 o   57.339   8.1390   39.083   10.398   37.440   13.075   41.912   17.152   55.435   10.676   58.040   13.191 -2.604702 16.97006 
1 1 1    3  -36   12 o   70.090   12.203   60.194   18.895   0.0000   0.0000   60.194   18.895  ?   ?    70.090   12.203 0.000000 12.20300 
1 1 1    3  -36   13 o  123.263   9.7270  180.224   27.263   0.0000   0.0000  180.224   27.263  ?   ?   123.263   9.7270 0.000000 9.727028 
1 1 1    3  -36   14 o   23.991   9.6824   3.2646   8.2137   9.4424   10.306  -7.4939   13.600   30.748   11.232   24.340   11.083 6.407629 15.77959 
1 1 1    3  -36   15 o   99.194   7.5699  115.703   17.084  116.269   26.322  115.291   22.456   97.625   12.014   98.053   10.136 -0.4275818 15.71907 
1 1 1    3  -36   16 o   51.344   9.2601   32.079   10.498   35.628   17.874   30.210   12.972   52.761   14.385   49.132   11.688 3.628887 18.53469 
1 1 1    3  -36   17 o  110.004   6.9697  142.084   17.486  136.516   27.977  145.653   22.399  105.550   11.762  110.559   8.9133 -5.008904 14.75767 
1 1 1    3  -36   18 o   25.764   10.054   5.2543   8.5784   26.611   19.305   0.0000   9.5757   46.182   15.480   23.207   9.9789 22.97484 18.41743 
1 1 1    3  -36   19 o   57.349   12.261   41.819   15.631   41.819   15.631   0.0000   0.0000   57.349   12.261  ?   ?  0.000000 12.26072 
1 1 1    3  -36   20 o   28.565   9.8562   9.1589   7.8337  -0.8142   12.214   16.128   10.210   25.485   11.113   36.136   11.184 -10.65028 15.76648 
1 1 1    3  -36   21 o   42.336   8.9996   22.275   8.4651   13.186   12.027   31.197   11.917   34.093   12.177   49.623   10.784 -15.52960 16.26563 
1 1 1    3  -36   22 o   72.193   10.878   65.486   17.444   65.486   17.444   0.0000   0.0000   72.193   10.878  ?   ?  0.000000 10.87798 
1 1 1    3  -36   23 o   33.330   11.560   13.234   10.782   0.0000   0.0000   13.234   10.782  ?   ?    33.330   11.560 0.000000 11.55995 
1 1 1    3  -36   24 o   75.575   9.9092   71.501   16.755   0.0000   0.0000   71.501   16.755  ?   ?    75.575   9.9092 0.000000 9.909234 
1 1 1    3  -36   25 o   47.226   10.758   29.087   11.385   0.0000   0.0000   29.087   11.385  ?   ?    47.226   10.758 0.000000 10.75753 
1 1 1    3  -36   26 o   48.321   8.4995   29.329   9.0717   36.318   14.465   24.798   11.647   51.648   12.379   42.968   11.569 8.679314 16.94289 
1 1 1    3  -36   27 o   52.975   7.5983   34.737   8.9638   38.076   13.176   31.860   12.230   53.427   11.120   48.718   11.187 4.709137 15.77369 
1 1 1    3  -36   28 o   46.106   10.971   28.806   11.427   0.0000   0.0000   28.806   11.427  ?   ?    46.106   10.971 0.000000 10.97119 
1 1 1    3  -36   29 o   31.588   11.397   12.688   10.567   12.688   10.567   0.0000   0.0000   31.588   11.397  ?   ?  0.000000 11.39742 
1 1 1    3  -36   30 o   26.268   11.088   4.5834   11.444   4.5834   11.444   0.0000   0.0000   26.268   11.088  ?   ?  0.000000 11.08809 
1 1 1    3  -35    0 o   48.501   11.898   28.716   13.128   0.0000   0.0000   28.716   13.128  ?   ?    48.501   11.898 0.000000 11.89846 
1 1 1    3  -35    1 o   39.625   11.648   18.765   11.280   0.0000   0.0000   18.765   11.280  ?   ?    39.625   11.648 0.000000 11.64764 
1 1 1    3  -35    2 o   62.414   9.7198   46.414   13.454   0.0000   0.0000   46.414   13.454  ?   ?    62.414   9.7198 0.000000 9.719760 
1 1 1    3  -35    3 o  183.363   6.8041  389.044   28.551  384.324   40.849  393.552   39.922  181.309   9.8651  183.602   9.5175 -2.293411 13.70779 
1 1 1    3  -35    4 o  113.736   6.3982  149.809   16.615  179.791   24.256  123.303   22.806  124.153   8.5750  102.399   9.8360 21.75405 13.04901 
1 1 1    3  -35    5 o   39.719   9.4937   19.097   8.5266   32.437   11.752   4.2693   12.390   51.847   10.251   29.145   11.845 22.70224 15.66462 
1 1 1    3  -35    6 o  135.533   6.4074  212.585   19.851  192.658   28.408  231.602   27.751  128.194   9.7396  140.942   8.6304 -12.74727 13.01322 
1 1 1    3  -35    7 o   15.621   7.2749  -5.8290   6.3454  -5.0134   9.1870  -6.5730   8.7748   20.297   9.1893   18.989   8.7416 1.307676 12.68303 
1 1 1    3  -35    8 o   61.612   11.028   45.779   15.005   45.779   15.005   0.0000   0.0000   61.612   11.028  ?   ?  0.000000 11.02825 
1 1 1    3  -35    9 o  114.355   9.2738  153.397   24.103  153.397   24.103   0.0000   0.0000  114.355   9.2738  ?   ?  0.000000 9.273788 
1 1 1    3  -35   10 o   38.288   9.6378   17.783   8.4521 -10.1140   12.267   42.993   11.662   22.010   10.204   60.184   8.7050 -38.17398 13.41273 
1 1 1    3  -35   11 o   21.185   8.8622   1.0243   7.2087   2.4749   10.373  -0.3308   10.025   25.945   10.723   23.839   10.230 2.105377 14.82018 
1 1 1    3  -35   12 f   67.893   12.250   56.127   18.364   0.0000   0.0000   56.127   18.364  ?   ?    67.893   12.250 0.000000 12.24969 
1 1 1    3  -35   13 o   25.944   11.396  -2.7320   13.055   0.0000   0.0000  -2.7320   13.055  ?   ?    25.944   11.396 0.000000 11.39614 
1 1 1    3  -35   14 o  150.848   9.6114  267.996   33.064   0.0000   0.0000  267.996   33.064  ?   ?   150.848   9.6114 0.000000 9.611369 
1 1 1    3  -35   15 o  124.037   9.3700  181.573   26.446  181.573   26.446   0.0000   0.0000  124.037   9.3700  ?   ?  0.000000 9.370018 
1 1 1    3  -35   16 o   22.814   9.2463   2.7265   7.5262   10.199   11.301  -3.2296   10.089   32.079   11.755   22.238   9.8811 9.841444 15.35639 
1 1 1    3  -35   17 o  163.527   6.9788  311.959   26.102  329.829   39.235  297.771   34.961  166.449   10.333  158.494   9.6680 7.955353 14.15095 
1 1 1    3  -35   18 o  117.659   6.4391  161.513   17.302  180.230   25.637  145.857   23.447  123.241   9.1392  110.726   9.3236 12.51589 13.05582 
1 1 1    3  -35   19 f   34.158   10.263   14.136   8.6814   21.200   13.425   9.0600   11.381   41.478   12.823   31.062   11.716 10.41656 17.36933 
1 1 1    3  -35   20 o  106.489   9.7514  136.470   23.541  136.470   23.541   0.0000   0.0000  106.489   9.7514  ?   ?  0.000000 9.751431 
1 1 1    3  -35   22 o   53.867   7.9552   35.052   9.5285   59.593   13.562   11.127   13.390   70.254   8.6000   33.478   12.690 36.77544 15.32981 
1 1 1    3  -35   23 o   41.252   9.6445   21.353   8.9564   24.390   13.560   19.003   11.929   43.442   12.771   38.831   12.101 4.610939 17.59303 
1 1 1    3  -35   24 o   51.809   11.462   34.555   13.253   0.0000   0.0000   34.555   13.253  ?   ?    51.809   11.462 0.000000 11.46232 
1 1 1    3  -35   25 o  116.823   9.3282  167.418   24.775   0.0000   0.0000  167.418   24.775  ?   ?   116.823   9.3282 0.000000 9.328237 
1 1 1    3  -35   26 o   48.272   9.0681   29.266   9.6666   54.941   14.629   9.3692   12.879   66.024   9.9765   31.315   12.290 34.70895 15.82976 
1 1 1    3  -35   27 o   50.312   8.7791   31.773   9.7575   33.026   14.621   30.767   13.102   49.172   12.835   47.887   11.969 1.284744 17.55009 
1 1 1    3  -35   28 o   22.425   9.1788   3.1606   7.5051   2.6394   11.677   3.5274   9.7965   26.002   11.097   24.891   10.366 1.110783 15.18499 
1 1 1    3  -35   29 o   14.788   7.0121  -6.8655   6.3795 -20.4817   10.076   2.2433   8.2416   15.565   7.6941   22.411   9.4319 -6.846610 12.17210 
1 1 1    3  -35   30 o   10.854   5.4717 -19.3766   6.3341 -19.3766   6.3341   0.0000   0.0000   10.854   5.4717  ?   ?  0.000000 5.471653 
1 1 1    3  -35   31 o   34.068   12.429   15.504   12.612   15.504   12.612   0.0000   0.0000   34.068   12.429  ?   ?  0.000000 12.42897 
1 1 1    3  -34    0 o  141.708   6.3754  231.993   20.658  221.118   29.425  242.563   29.009  137.709   9.3767  144.401   8.8051 -6.692368 12.86284 
1 1 1    3  -34    1 o   59.837   6.9093   41.862   9.3038   32.273   13.529   50.466   12.815   51.559   11.713   65.428   8.7644 -13.86903 14.62938 
1 1 1    3  -34    2 f  190.920   6.8758  421.217   30.044  405.103   42.887  436.746   42.102  186.361   10.076  193.703   9.5103 -7.341324 13.85544 
1 1 1    3  -34    3 o  195.855   9.8476  447.009   44.073   0.0000   0.0000  447.009   44.073  ?   ?   195.855   9.8476 0.000000 9.847620 
1 1 1    3  -34    4 f  177.546   6.7195  364.245   27.300  360.201   39.032  368.118   38.197  175.786   9.7238  177.809   9.4042 -2.022003 13.52743 
1 1 1    3  -34    5 o   59.255   7.3531   41.177   9.7741   43.370   14.126   39.163   13.538   60.156   10.632   57.071   10.741 3.085354 15.11369 
1 1 1    3  -34    6 o  191.798   6.8878  425.239   30.235  416.708   43.217  433.418   42.316  188.978   10.011  192.875   9.6006 -3.897354 13.87081 
1 1 1    3  -34    7 o   72.210   6.8198   60.722   11.156   64.858   16.178   56.973   15.404   74.067   9.7655   69.291   9.9850 4.775467 13.96654 
1 1 1    3  -34    8 o   50.944   8.1048   30.776   9.1485   37.202   13.359   25.101   12.555   55.536   10.882   45.460   11.907 10.07582 16.13095 
1 1 1    3  -34    9 o   67.715   7.1084   53.558   10.870   30.739   15.629   74.938   15.129   50.178   13.353   79.979   8.3755 -29.80136 15.76275 
1 1 1    3  -34   10 o  113.171   9.2234  149.839   23.722  149.839   23.722   0.0000   0.0000  113.171   9.2234  ?   ?  0.000000 9.223374 
1 1 1    3  -34   11 o  107.723   6.4491  134.440   15.853  129.982   22.635  138.733   22.210  105.264   9.4816  108.902   8.9761 -3.637901 13.05647 
1 1 1    3  -34   12 o   48.391   9.2116   28.123   9.8455   37.663   13.413   16.978   14.498   55.820   10.873   39.262   13.413 16.55820 17.26637 
1 1 1    3  -34   13 o  159.461   6.7314  294.517   24.552  262.727   34.527  327.033   34.919  149.601   10.127  167.331   9.1377 -17.73019 13.64032 
1 1 1    3  -34   14 o  242.171   7.6507  681.014   42.420  600.832   60.453  758.794   59.540  225.481   11.736  254.359   10.232 -28.87877 15.56964 
1 1 1    3  -34   15 o   33.752   11.626   12.367   10.898   0.0000   0.0000   12.367   10.898  ?   ?    33.752   11.626 0.000000 11.62613 
1 1 1    3  -34   16 o  118.329   6.3196  162.455   17.080  139.976   24.167  184.893   24.144  108.872   9.7872  125.686   8.4284 -16.81425 12.91614 
1 1 1    3  -34   17 o   66.205   6.9436   51.398   10.382   25.014   14.077   82.865   15.373   45.158   12.936   83.953   8.0876 -38.79567 15.25576 
1 1 1    3  -34   18 o  121.719   6.3808  172.232   17.742  174.433   25.289  170.098   24.898  121.613   9.1380  120.094   9.1118 1.518906 12.90452 
1 1 1    3  -34   19 o  171.201   6.7884  341.322   26.589  345.119   38.171  337.744   37.060  170.713   9.7947  168.977   9.6067 1.736542 13.71949 
1 1 1    3  -34   20 o   67.250   11.565   55.571   17.186   55.571   17.186   0.0000   0.0000   67.250   11.565  ?   ?  0.000000 11.56461 
1 1 1    3  -34   21 o   89.762   10.327   97.320   20.863   97.320   20.863   0.0000   0.0000   89.762   10.327  ?   ?  0.000000 10.32665 
1 1 1    3  -34   22 o   95.419   9.4345  109.408   20.368  109.408   20.368   0.0000   0.0000   95.419   9.4345  ?   ?  0.000000 9.434532 
1 1 1    3  -34   24 o  113.670   6.5574  152.084   17.015  171.800   24.604  134.011   23.556  119.457   9.0518  104.928   9.9103 14.52909 13.42197 
1 1 1    3  -34   25 o   22.130   9.1487   2.1951   7.5533 -11.2170   11.813   11.471   9.8239   20.619   9.7058   31.630   11.031 -11.01144 14.69279 
1 1 1    3  -34   26 o   64.906   10.492   52.963   15.080   0.0000   0.0000   52.963   15.080  ?   ?    64.906   10.492 0.000000 10.49248 
1 1 1    3  -34   27 o   82.850   6.9064   82.095   12.998   74.617   18.962   88.722   17.852   76.512   11.138   84.740   9.3447 -8.228661 14.53865 
1 1 1    3  -34   28 o   35.057   9.5585   15.714   7.8914   7.7738   11.121   23.766   11.200   29.046   11.415   42.469   11.305 -13.42351 16.06509 
1 1 1    3  -34   29 o   38.935   9.4531   19.569   8.3517   33.242   13.454   10.996   10.653   49.624   11.967   30.940   11.400 18.68403 16.52783 
1 1 1    3  -34   30 o   25.254   9.6015   6.4660   7.6793   12.402   11.907   2.2385   10.049   32.292   12.024   24.237   10.317 8.055410 15.84357 
1 1 1    3  -34   31 o   20.810   8.8077   1.5926   7.2530  -4.9328   11.482   5.9254   9.3560   21.939   10.063   25.900   10.375 -3.961325 14.45339 
1 1 1    3  -34   32 f   23.791   10.008   3.1777   9.2706   3.1777   9.2706   0.0000   0.0000   23.791   10.008  ?   ?  0.000000 10.00757 
1 1 1    3  -34   33 o   19.826   8.9826  -2.7569   8.7965  -2.7569   8.7965   0.0000   0.0000   19.826   8.9826  ?   ?  0.000000 8.982619 
1 1 1    3  -33    0 f   97.160   6.2942  109.192   13.944  100.560   19.735  117.798   19.704   92.688   9.4184  100.546   8.6321 -7.857796 12.77572 
1 1 1    3  -33    1 o  115.823   6.1981  154.942   16.397  134.302   23.493  174.545   22.896  107.199   9.6636  122.619   8.1921 -15.42021 12.66872 
1 1 1    3  -33    2 o   79.877   6.3891   73.969   11.602   83.767   16.863   65.163   15.987   84.631   8.8212   74.378   9.5997 10.25309 13.03714 
1 1 1    3  -33    3 o  184.065   6.8002  391.125   28.645  374.206   40.760  407.634   40.263  179.303   9.9554  187.313   9.4067 -8.010178 13.69657 
1 1 1    3  -33    4 f   75.669   9.2742   67.302   15.752   0.0000   0.0000   67.302   15.752  ?   ?    75.669   9.2742 0.000000 9.274210 
1 1 1    3  -33    5 f   69.605   10.238   57.428   15.849   0.0000   0.0000   57.428   15.849  ?   ?    69.605   10.238 0.000000 10.23822 
1 1 1    3  -33    6 o  196.502   6.9435  445.925   31.229  413.133   44.693  477.212   43.655  188.250   10.397  202.659   9.4224 -14.40886 14.03113 
1 1 1    3  -33    7 o  116.687   6.3082  157.348   16.812  132.188   24.190  180.854   23.381  106.221   10.054  124.787   8.2191 -18.56664 12.98573 
1 1 1    3  -33    8 o  243.195   7.6184  683.959   42.421  626.022   60.517  739.933   59.482  231.368   11.445  252.044   10.316 -20.67557 15.40848 
1 1 1    3  -33    9 o  216.232   7.2153  540.448   35.716  502.605   51.024  576.803   50.012  207.449   10.766  222.610   9.8242 -15.16093 14.57473 
1 1 1    3  -33   10 o  127.011   6.3808  186.461   18.519  187.879   26.451  185.097   25.937  126.939   9.1511  126.018   9.0382 0.9216309 12.86200 
1 1 1    3  -33   11 o   92.305   9.5098   99.996   19.835   99.996   19.835   0.0000   0.0000   92.305   9.5098  ?   ?  0.000000 9.509793 
1 1 1    3  -33   12 o   83.841   9.6901   82.802   18.282   82.802   18.282   0.0000   0.0000   83.841   9.6901  ?   ?  0.000000 9.690061 
1 1 1    3  -33   13 o  105.400   9.3558  130.137   22.371  130.137   22.371   0.0000   0.0000  105.400   9.3558  ?   ?  0.000000 9.355752 
1 1 1    3  -33   14 o   26.458   9.6814   6.6143   7.6611   3.4923   11.386   9.1974   10.356   27.707   11.319   30.884   11.263 -3.177046 15.96819 
1 1 1    3  -33   15 o  159.845   6.5794  295.630   24.058  284.409   34.471  306.285   33.592  155.925   9.6914  162.028   9.0799 -6.102951 13.28038 
1 1 1    3  -33   16 o   48.662   11.724   28.935   12.923   0.0000   0.0000   28.935   12.923  ?   ?    48.662   11.724 0.000000 11.72398 
1 1 1    3  -33   17 o   53.318   11.343   34.658   13.438   0.0000   0.0000   34.658   13.438  ?   ?    53.318   11.343 0.000000 11.34315 
1 1 1    3  -33   18 o   50.137   8.1950   29.976   9.0939   27.700   12.579   32.467   13.162   47.513   11.642   51.499   11.446 -3.985424 16.32577 
1 1 1    3  -33   19 o  111.485   9.2544  146.426   23.439  146.426   23.439   0.0000   0.0000  111.485   9.2544  ?   ?  0.000000 9.254386 
1 1 1    3  -33   20 o  177.581   6.8532  366.678   27.847  374.009   40.016  359.794   38.775  178.017   9.8439  174.653   9.7229 3.363922 13.83610 
1 1 1    3  -33   21 o  125.985   6.4870  184.773   18.672  208.277   27.544  164.785   25.400  132.816   9.1014  117.923   9.4755 14.89327 13.13849 
1 1 1    3  -33   23 o   56.061   12.499   39.596   15.654   39.596   15.654   0.0000   0.0000   56.061   12.499  ?   ?  0.000000 12.49926 
1 1 1    3  -33   24 o   47.551   8.1421   27.380   8.5566   20.876   12.760   32.695   11.534   40.944   12.472   51.417   10.146 -10.47264 16.07772 
1 1 1    3  -33   25 o   66.577   7.3150   52.769   10.981   70.415   16.993   40.117   14.388   75.905   10.009   56.403   11.518 19.50246 15.25936 
1 1 1    3  -33   26 o   15.335   7.1845  -6.0543   6.3422  -7.8397   8.7578  -4.0855   9.1968   18.124   8.4756   20.409   9.2216 -2.284630 12.52495 
1 1 1    3  -33   27 o   44.093   11.113   24.963   11.227   0.0000   0.0000   24.963   11.227  ?   ?    44.093   11.113 0.000000 11.11285 
1 1 1    3  -33   28 o   32.824   9.6443   13.506   7.7350   19.499   12.932   10.168   9.6517   38.988   12.652   30.211   10.894 8.777699 16.69596 
1 1 1    3  -33   29 o   20.248   8.7173   0.1893   7.3247  -3.4364   11.607   2.5884   9.4421   23.212   10.435   24.219   10.138 -1.006210 14.54896 
1 1 1    3  -33   30 o   60.149   7.4329   44.160   10.031   45.263   14.167   43.050   14.206   58.989   10.877   57.284   11.219 1.704838 15.62604 
1 1 1    3  -33   31 o   47.246   8.5059   28.193   8.8739   29.540   13.984   27.286   11.482   46.055   12.790   45.096   11.166 0.9583054 16.97869 
1 1 1    3  -33   32 o   24.772   9.5325   6.0844   7.6297   3.1259   11.818   8.1985   9.9906   26.117   11.155   28.056   10.878 -1.939520 15.58100 
1 1 1    3  -33   33 o   25.630   10.959   3.1656   11.429   3.1656   11.429   0.0000   0.0000   25.630   10.959  ?   ?  0.000000 10.95909 
1 1 1    3  -33   34 o   30.755   12.042   10.989   12.340   10.989   12.340   0.0000   0.0000   30.755   12.042  ?   ?  0.000000 12.04232 
1 1 1    3  -32    0 o  261.509   11.301  796.198   67.590  796.198   67.590   0.0000   0.0000  261.509   11.301  ?   ?  0.000000 11.30108 
1 1 1    3  -32    1 o   97.145   9.0035  110.029   19.823  110.029   19.823   0.0000   0.0000   97.145   9.0035  ?   ?  0.000000 9.003477 
1 1 1    3  -32    2 o  120.851   6.3051  168.576   17.407  154.404   25.071  181.768   24.188  115.105   9.5882  125.161   8.4802 -10.05698 12.80027 
1 1 1    3  -32    3 o   93.867   6.2524  101.867   13.377  107.298   19.280   96.825   18.576   95.944   8.8661   91.073   9.0157 4.870476 12.64479 
1 1 1    3  -32    4 o  149.245   6.4422  256.948   21.989  247.005   31.305  266.632   30.894  145.792   9.4170  151.598   8.9290 -5.805954 12.97718 
1 1 1    3  -32    5 o  173.829   9.4150  350.767   37.378   0.0000   0.0000  350.767   37.378  ?   ?   173.829   9.4150 0.000000 9.415047 
1 1 1    3  -32    6 o  136.638   8.8347  216.768   27.525   0.0000   0.0000  216.768   27.525  ?   ?   136.638   8.8347 0.000000 8.834686 
1 1 1    3  -32    7 o  204.021   7.0223  480.383   32.795  455.008   46.938  504.584   45.839  197.748   10.391  208.488   9.6167 -10.74013 14.15792 
1 1 1    3  -32    8 o  257.386   7.8320  765.541   46.158  699.059   65.842  829.792   64.728  244.692   11.772  267.094   10.592 -22.40131 15.83617 
1 1 1    3  -32    9 o  206.830   7.0747  493.894   33.495  459.252   47.880  527.097   46.874  198.554   10.557  213.035   9.6230 -14.48039 14.28465 
1 1 1    3  -32   10 o   19.378   8.5779  -2.4769   7.5324  -4.8061   9.9883   0.5944   11.469   21.518   9.6763   26.140   11.070 -4.621964 14.70304 
1 1 1    3  -32   11 o  212.127   7.1903  519.832   34.915  478.609   49.618  560.266   49.141  202.559   10.724  219.511   9.7900 -16.95164 14.52027 
1 1 1    3  -32   12 o  130.381   8.9732  197.863   26.657  197.863   26.657   0.0000   0.0000  130.381   8.9732  ?   ?  0.000000 8.973244 
1 1 1    3  -32   13 o  154.207   9.3892  276.946   33.035  276.946   33.035   0.0000   0.0000  154.207   9.3892  ?   ?  0.000000 9.389152 
1 1 1    3  -32   14 o   24.640   8.8523   5.9462   6.3664   19.055   11.617   0.3194   7.6111   40.032   11.834   21.278   9.0148 18.75471 14.87669 
1 1 1    3  -32   15 o  155.769   6.3860  280.362   22.755  298.925   32.866  263.269   31.537  160.235   8.9832  150.287   9.1979 9.947906 12.85687 
1 1 1    3  -32   16 o  159.066   6.4855  292.523   23.600  279.480   33.318  305.656   33.432  154.730   9.4379  161.957   9.0405 -7.226608 13.06921 
1 1 1    3  -32   17 o   42.637   12.035   21.952   12.275   0.0000   0.0000   21.952   12.275  ?   ?    42.637   12.035 0.000000 12.03520 
1 1 1    3  -32   19 o   90.624   6.4855   95.414   13.385   89.224   18.826  101.742   19.034   86.917   9.6083   93.028   9.0387 -6.110710 13.19163 
1 1 1    3  -32   20 o  191.973   6.9373  427.545   30.480  433.272   43.300  421.921   42.912  192.088   9.8661  189.528   9.9111 2.559784 13.98463 
1 1 1    3  -32   21 o  125.479   9.1341  185.115   26.095   0.0000   0.0000  185.115   26.095  ?   ?   125.479   9.1341 0.000000 9.134115 
1 1 1    3  -32   22 o   86.923   6.6795   88.178   13.208   69.090   18.666  107.320   18.692   75.633   11.095   95.407   8.6398 -19.77398 14.06230 
1 1 1    3  -32   23 o  102.890   6.6947  123.566   15.705  150.625   22.992   99.900   21.503  112.876   8.9589   91.249   10.469 21.62713 13.77894 
1 1 1    3  -32   24 f   99.454   9.3471  117.895   21.061  117.895   21.061   0.0000   0.0000   99.454   9.3471  ?   ?  0.000000 9.347076 
1 1 1    3  -32   25 o   53.301   8.7067   34.382   10.272   32.690   15.360   35.750   13.815   50.662   13.122   53.428   11.612 -2.766079 17.52186 
1 1 1    3  -32   26 o  105.811   6.6455  131.538   16.038  145.979   23.273  118.476   22.133  110.241   9.2953   98.942   9.8905 11.29883 13.57296 
1 1 1    3  -32   27 o   90.847   6.5642   97.282   13.578   93.920   19.099  100.718   19.308   87.882   9.6381   91.176   9.3710 -3.294365 13.44274 
1 1 1    3  -32   28 o   67.859   10.377   57.325   15.631   0.0000   0.0000   57.325   15.631  ?   ?    67.859   10.377 0.000000 10.37750 
1 1 1    3  -32   29 o   28.946   10.070   9.5730   8.1854   14.339   12.430   5.9242   10.877   34.890   12.388   27.890   11.182 6.999975 16.68799 
1 1 1    3  -32   30 o   27.137   9.9627   7.8110   8.1231   22.232   12.404  -3.0173   10.748   41.089   12.249   22.529   10.092 18.56004 15.87085 
1 1 1    3  -32   31 o   75.296   7.2428   68.597   12.348   83.639   18.035   55.322   16.942   81.484   9.8547   64.807   11.840 16.67692 15.40420 
1 1 1    3  -32   32 o   90.029   6.9232   97.979   14.179  119.896   20.605   78.266   19.541   97.670   9.3153   77.133   11.394 20.53715 14.71708 
1 1 1    3  -32   33 o   18.729   8.3311  -1.5374   7.1921  -1.7800   11.189  -1.3667   9.3885   23.110   10.328   21.459   9.5336 1.650688 14.05564 
1 1 1    3  -32   34 o   24.785   10.738   1.8032   11.254   1.8032   11.254   0.0000   0.0000   24.785   10.738  ?   ?  0.000000 10.73837 
1 1 1    3  -32   35 o   22.349   10.040  -1.8263   10.722  -1.8263   10.722   0.0000   0.0000   22.349   10.040  ?   ?  0.000000 10.03981 
1 1 1    3  -31    0 o  147.911   9.1124  253.724   30.748  253.724   30.748   0.0000   0.0000  147.911   9.1124  ?   ?  0.000000 9.112426 
1 1 1    3  -31    1 f   74.117   9.3943   64.493   15.604   64.493   15.604   0.0000   0.0000   74.117   9.3943  ?   ?  0.000000 9.394317 
1 1 1    3  -31    2 o  226.949   10.548  598.039   54.729  598.039   54.729   0.0000   0.0000  226.949   10.548  ?   ?  0.000000 10.54815 
1 1 1    3  -31    3 o  131.527   6.2189  199.482   18.698  205.939   26.862  193.412   26.043  133.242   8.8443  129.107   8.8528 4.135284 12.51379 
1 1 1    3  -31    4 o   95.399   6.1935  105.151   13.472  102.725   19.395  107.412   18.727   93.849   9.1302   96.078   8.5930 -2.228630 12.53799 
1 1 1    3  -31    5 o  152.013   6.3913  266.418   22.223  245.333   31.887  286.332   30.988  145.315   9.6262  157.233   8.6301 -11.91809 12.92837 
1 1 1    3  -31    6 o   71.014   9.2871   59.276   14.757   0.0000   0.0000   59.276   14.757  ?   ?    71.014   9.2871 0.000000 9.287081 
1 1 1    3  -31    7 o   61.430   9.8903   44.763   13.455   0.0000   0.0000   44.763   13.455  ?   ?    61.430   9.8903 0.000000 9.890340 
1 1 1    3  -31    8 o  145.458   6.3538  244.018   21.136  244.399   30.400  243.661   29.406  145.088   9.1871  144.926   8.8939 0.1620789 12.78694 
1 1 1    3  -31    9 o   45.720   8.7907   24.960   8.8789   34.011   12.350   15.277   12.774   53.255   10.489   37.378   12.592 15.87733 16.38890 
1 1 1    3  -31   10 o  138.746   6.3116  222.089   20.023  250.699   28.810  195.359   27.847  147.042   8.5841  129.574   9.4396 17.46750 12.75900 
1 1 1    3  -31   11 o   90.101   8.1790   94.521   16.710   0.0000   0.0000   94.521   16.710  ?   ?    90.101   8.1790 0.000000 8.179004 
1 1 1    3  -31   12 o  136.207   6.2157  214.065   19.357  240.749   28.373  190.830   26.476  144.039   8.6322  128.093   9.0750 15.94611 12.52482 
1 1 1    3  -31   13 o  204.471   10.111  486.380   47.247  486.380   47.247   0.0000   0.0000  204.471   10.111  ?   ?  0.000000 10.11085 
1 1 1    3  -31   14 o  131.824   9.0115  202.182   27.069  202.182   27.069   0.0000   0.0000  131.824   9.0115  ?   ?  0.000000 9.011460 
1 1 1    3  -31   15 f  119.246   6.0939  164.229   16.603  160.505   24.227  167.526   22.799  117.342   9.0769  120.049   8.3361 -2.707588 12.32399 
1 1 1    3  -31   16 o  148.407   6.3043  254.338   21.399  263.346   30.918  246.055   29.648  150.444   9.0061  145.421   8.9366 5.023514 12.68748 
1 1 1    3  -31   17 o   85.568   9.2228   85.955   17.806   85.955   17.806   0.0000   0.0000   85.568   9.2228  ?   ?  0.000000 9.222825 
1 1 1    3  -31   18 o   42.284   12.127   21.496   12.364   0.0000   0.0000   21.496   12.364  ?   ?    42.284   12.127 0.000000 12.12658 
1 1 1    3  -31   19 o  165.461   9.3775  319.576   35.424   0.0000   0.0000  319.576   35.424  ?   ?   165.461   9.3775 0.000000 9.377515 
1 1 1    3  -31   20 o   31.862   11.024   10.828   9.8028   0.0000   0.0000   10.828   9.8028  ?   ?    31.862   11.024 0.000000 11.02406 
1 1 1    3  -31   21 o  191.316   6.9194  424.177   30.297  388.341   42.907  459.809   42.786  181.817   10.337  198.278   9.4401 -16.46140 13.99881 
1 1 1    3  -31   22 o   82.832   6.7731   79.983   12.749   75.392   17.992   84.613   18.068   79.590   10.087   84.555   9.4844 -4.964790 13.84595 
1 1 1    3  -31   23 o   93.783   6.7989  102.518   14.518  107.575   21.277   98.112   19.859   95.221   9.8909   90.962   9.6716 4.259026 13.83366 
1 1 1    3  -31   24 o   82.018   6.8162   78.665   12.700   79.193   17.882   78.127   18.040   81.462   9.7702   80.849   9.9428 0.6130295 13.93976 
1 1 1    3  -31   25 o   41.415   12.169   21.079   12.314   21.079   12.314   0.0000   0.0000   41.415   12.169  ?   ?  0.000000 12.16869 
1 1 1    3  -31   26 o   87.418   10.299   92.312   20.244   92.312   20.244   0.0000   0.0000   87.418   10.299  ?   ?  0.000000 10.29938 
1 1 1    3  -31   27 o   94.414   6.8728  104.887   14.774   94.486   21.202  114.703   20.597   87.965   10.736   97.736   9.3050 -9.770332 14.20742 
1 1 1    3  -31   28 o  109.580   6.5262  141.138   16.320  156.666   24.054  127.894   22.215  114.065   9.2791  102.859   9.5295 11.20621 13.30085 
1 1 1    3  -31   29 o   55.640   11.506   39.432   14.191   0.0000   0.0000   39.432   14.191  ?   ?    55.640   11.506 0.000000 11.50564 
1 1 1    3  -31   30 o   22.504   9.8332  -0.8459   9.6063   0.0000   0.0000  -0.8459   9.6063  ?   ?    22.504   9.8332 0.000000 9.833180 
1 1 1    3  -31   31 o   17.721   7.9162  -2.1538   6.5650  -3.4068   9.2143  -0.8620   9.3560   20.588   9.2729   22.104   9.6802 -1.516428 13.40500 
1 1 1    3  -31   32 o   13.807   6.5917  -7.2957   5.8332  -1.7273   7.8781 -14.0532   8.6786   19.720   8.7488   15.632   7.6034 4.088774 11.59105 
1 1 1    3  -31   33 o   55.169   7.9004   37.678   9.7068   55.158   13.395   18.347   14.086   66.217   9.0616   37.437   13.197 28.77948 16.00858 
1 1 1    3  -31   34 o   50.901   8.1404   32.555   9.1789   29.284   12.796   36.021   13.174   46.026   12.005   51.552   11.445 -5.526421 16.58656 
1 1 1    3  -31   35 o   75.910   10.896   76.884   18.418   76.884   18.418   0.0000   0.0000   75.910   10.896  ?   ?  0.000000 10.89588 
1 1 1    3  -31   36 o   56.041   12.368   44.641   15.463   44.641   15.463   0.0000   0.0000   56.041   12.368  ?   ?  0.000000 12.36809 
1 1 1    3  -30    0 o  190.126   9.5542  418.633   41.509   0.0000   0.0000  418.633   41.509  ?   ?   190.126   9.5542 0.000000 9.554152 
1 1 1    3  -30    1 o  166.955   6.4977  321.139   24.822  336.857   35.575  306.229   34.649  170.579   9.1306  162.580   9.3360 7.999634 13.05870 
1 1 1    3  -30    2 o  195.492   9.8538  442.816   44.018  442.816   44.018   0.0000   0.0000  195.492   9.8538  ?   ?  0.000000 9.853795 
1 1 1    3  -30    3 o  367.207   13.987  1573.93  117.525  1573.93  117.525   0.0000   0.0000  367.207   13.987  ?   ?  0.000000 13.98664 
1 1 1    3  -30    4 o  214.438   7.1360  530.000   35.031  507.731   50.230  551.087   48.880  209.204   10.507  218.140   9.7995 -8.936798 14.36775 
1 1 1    3  -30    5 o  289.816   8.3209  969.430   55.226  974.643   78.900  964.423   77.327  289.553   11.912  288.089   11.733 1.464600 16.71995 
1 1 1    3  -30    6 f  121.104   6.1767  169.118   17.091  169.038   24.634  169.191   23.733  120.678   8.9685  120.789   8.6277 -0.1110458 12.44475 
1 1 1    3  -30    7 o  201.505   9.7255  470.519   44.793   0.0000   0.0000  470.519   44.793  ?   ?   201.505   9.7255 0.000000 9.725524 
1 1 1    3  -30    8 f   25.124   10.311   2.4197   9.5029   0.0000   0.0000   2.4197   9.5029  ?   ?    25.124   10.311 0.000000 10.31115 
1 1 1    3  -30    9 o  116.186   6.3380  155.787   16.817  149.096   23.783  162.480   23.784  113.216   9.2437  118.292   8.8345 -5.075653 12.78647 
1 1 1    3  -30   10 o  222.583   7.1854  571.382   36.616  636.788   52.689  510.286   50.923  234.377   9.8281  209.557   10.635 24.81961 14.48080 
1 1 1    3  -30   11 o  100.725   6.0670  117.149   13.944  136.926   20.935  101.379   18.695  108.573   8.4784   93.262   8.8500 15.31094 12.25582 
1 1 1    3  -30   12 o  306.805   8.5773  1088.24   60.268  1232.49   86.090  949.595   84.398  325.401   11.559  285.008   12.951 40.39319 17.35937 
1 1 1    3  -30   13 o  190.841   6.7278  420.071   29.388  469.038   42.362  374.645   40.802  201.136   9.2118  179.538   9.9525 21.59821 13.56134 
1 1 1    3  -30   14 o  129.998   6.1256  194.972   18.204  205.641   26.518  185.462   25.034  133.078   8.7406  126.360   8.6952 6.717758 12.32900 
1 1 1    3  -30   15 o  127.115   8.9499  187.888   25.914  187.888   25.914   0.0000   0.0000  127.115   8.9499  ?   ?  0.000000 8.949897 
1 1 1    3  -30   16 o  110.008   8.6723  140.863   21.694  140.863   21.694   0.0000   0.0000  110.008   8.6723  ?   ?  0.000000 8.672267 
1 1 1    3  -30   17 o  245.717   7.5786  697.991   42.639  741.251   60.883  656.348   59.734  252.227   10.553  237.142   11.018 15.08492 15.25645 
1 1 1    3  -30   18 o  102.691   6.3300  122.010   14.829  126.016   20.928  117.971   21.015  103.912   8.8703  100.441   9.2300 3.471146 12.80138 
1 1 1    3  -30   19 o  116.112   8.7304  157.165   23.068   0.0000   0.0000  157.165   23.068  ?   ?   116.112   8.7304 0.000000 8.730386 
1 1 1    3  -30   20 o  128.059   9.0661  191.411   26.443   0.0000   0.0000  191.411   26.443  ?   ?   128.059   9.0661 0.000000 9.066137 
1 1 1    3  -30   21 o  208.275   7.1158  502.199   33.925  505.235   48.049  499.181   47.906  207.858   10.114  206.593   10.146 1.264832 14.32615 
1 1 1    3  -30   22 o  152.254   6.5016  268.303   22.640  217.461   31.628  321.733   32.423  136.045   10.216  166.188   8.5392 -30.14301 13.31473 
1 1 1    3  -30   23 o  119.124   6.5832  164.639   17.908  175.980   25.937  154.308   24.756  122.452   9.3095  114.560   9.5120 7.891205 13.30958 
1 1 1    3  -30   24 o   80.260   6.9034   75.205   12.578   74.485   19.306   75.735   16.580   78.797   10.986   79.986   9.2101 -1.189224 14.33595 
1 1 1    3  -30   25 o   94.415   6.4443  103.793   13.865  102.753   20.090  104.739   19.158   93.083   9.5501   94.165   8.9837 -1.082535 13.11145 
1 1 1    3  -30   26 o  131.022   9.2189  202.955   27.513  202.955   27.513   0.0000   0.0000  131.022   9.2189  ?   ?  0.000000 9.218874 
1 1 1    3  -30   27 o   64.306   11.918   51.227   16.922   51.227   16.922   0.0000   0.0000   64.306   11.918  ?   ?  0.000000 11.91759 
1 1 1    3  -30   28 o   43.821   9.9101   23.789   9.7213   30.807   14.440   17.972   13.147   49.230   12.708   38.712   12.769 10.51797 18.01496 
1 1 1    3  -30   29 o   71.836   6.9922   61.123   11.369   60.112   17.336   61.886   15.060   69.524   11.262   71.372   9.4351 -1.847603 14.69221 
1 1 1    3  -30   30 o   58.748   11.238   43.579   14.584   0.0000   0.0000   43.579   14.584  ?   ?    58.748   11.238 0.000000 11.23784 
1 1 1    3  -30   31 o   66.601   9.8150   54.999   14.537   0.0000   0.0000   54.999   14.537  ?   ?    66.601   9.8150 0.000000 9.814993 
1 1 1    3  -30   32 o   62.194   7.7456   46.963   10.805   39.474   15.843   53.474   14.773   54.409   12.899   65.162   10.226 -10.75322 16.46100 
1 1 1    3  -30   33 o   22.707   9.2915   3.0707   7.6876   12.916   11.706  -4.3956   10.194   33.126   11.990   21.187   9.6271 11.93851 15.37679 
1 1 1    3  -30   34 f   32.680   9.1959   13.692   7.1780   16.591   10.560   11.201   9.7867   35.622   11.422   30.694   10.982 4.927940 15.84471 
1 1 1    3  -30   35 f   18.100   8.0171  -1.2588   6.5891 -10.6238   9.1836   8.6771   9.4594   17.252   8.2457   28.206   10.672 -10.95420 13.48644 
1 1 1    3  -30   36 o   61.895   11.714   52.497   16.013   52.497   16.013   0.0000   0.0000   61.895   11.714  ?   ?  0.000000 11.71444 
1 1 1    3  -30   37 o   56.112   12.262   44.562   15.331   44.562   15.331   0.0000   0.0000   56.112   12.262  ?   ?  0.000000 12.26197 
1 1 1    3  -29    0 o  128.204   6.2174  189.382   18.218  185.438   26.152  193.100   25.394  126.483   9.0798  129.152   8.6264 -2.668243 12.52431 
1 1 1    3  -29    1 o  114.612   6.0618  151.395   15.870  141.969   22.867  160.156   22.044  110.584   9.1006  117.627   8.2267 -7.042145 12.26784 
1 1 1    3  -29    2 o  341.086   9.2665  1343.00   72.390  1224.73  102.888  1458.94  101.869  324.282   13.872  354.480   12.556 -30.19824 18.71049 
1 1 1    3  -29    3 o  403.012   14.945  1895.16  137.831  1895.16  137.831   0.0000   0.0000  403.012   14.945  ?   ?  0.000000 14.94460 
1 1 1    3  -29    4 o  138.220   9.0125  221.238   28.402  221.238   28.402   0.0000   0.0000  138.220   9.0125  ?   ?  0.000000 9.012544 
1 1 1    3  -29    5 o  160.491   6.4075  296.626   23.527  314.528   33.831  279.861   32.739  164.906   8.9831  155.485   9.2265 9.420898 12.87729 
1 1 1    3  -29    6 o  157.073   6.4354  284.173   23.124  271.348   33.048  296.474   32.366  153.045   9.4659  160.102   8.8529 -7.057053 12.96062 
1 1 1    3  -29    7 o  174.325   6.5787  350.013   26.244  347.938   37.663  351.971   36.588  173.353   9.5139  174.417   9.1830 -1.064117 13.22274 
1 1 1    3  -29    8 o   68.387   6.9313   54.360   10.717   52.647   14.933   56.179   15.388   66.772   10.068   69.029   10.016 -2.257805 14.20209 
1 1 1    3  -29    9 o  232.857   10.282  628.204   54.751   0.0000   0.0000  628.204   54.751  ?   ?   232.857   10.282 0.000000 10.28190 
1 1 1    3  -29   10 o  115.701   6.0355  154.344   15.953  163.789   23.625  146.427   21.629  118.830   8.7335  112.363   8.4591 6.466583 12.15851 
1 1 1    3  -29   11 o   96.524   6.0160  107.555   13.246  131.025   20.171   89.762   17.563  106.259   8.3476   87.746   8.8523 18.51297 12.16736 
1 1 1    3  -29   12 f   83.758   5.9366   81.079   11.325   97.046   17.058   68.493   15.145   91.360   8.2328   76.532   8.7915 14.82793 12.04447 
1 1 1    3  -29   13 o   61.697   6.3564   44.263   8.8618   42.683   13.513   45.456   11.739   59.908   10.205   62.199   8.4511 -2.291260 13.24979 
1 1 1    3  -29   14 o  152.214   6.2768  267.096   21.856  276.341   31.572  258.588   30.285  154.379   8.9595  149.335   8.8866 5.043945 12.61918 
1 1 1    3  -29   15 o   98.802   8.9010  113.739   19.945  113.739   19.945   0.0000   0.0000   98.802   8.9010  ?   ?  0.000000 8.900963 
1 1 1    3  -29   16 o  105.469   8.8735  129.527   21.256  129.527   21.256   0.0000   0.0000  105.469   8.8735  ?   ?  0.000000 8.873509 
1 1 1    3  -29   17 o   45.887   10.365   25.395   10.645   25.395   10.645   0.0000   0.0000   45.887   10.365  ?   ?  0.000000 10.36467 
1 1 1    3  -29   18 f   98.480   8.2002  112.851   18.345   0.0000   0.0000  112.851   18.345  ?   ?    98.480   8.2002 0.000000 8.200225 
1 1 1    3  -29   19 o   39.421   8.4862   18.662   7.4417   31.651   9.6572  -0.3264   11.676   51.654   8.4472   25.844   11.064 25.80989 13.92025 
1 1 1    3  -29   20 o  129.972   6.3300  195.183   18.804  189.744   26.587  200.626   26.598  127.590   9.1505  131.275   8.8908 -3.684700 12.75846 
1 1 1    3  -29   21 o   32.164   11.777   9.8659   11.338   0.0000   0.0000   9.8659   11.338  ?   ?    32.164   11.777 0.000000 11.77660 
1 1 1    3  -29   22 o  140.865   6.3910  229.467   20.584  201.503   28.712  259.041   29.527  131.240   9.6098  149.150   8.6731 -17.91006 12.94491 
1 1 1    3  -29   23 o  130.490   6.3892  197.067   19.055  213.756   26.807  180.023   27.090  135.378   8.6835  123.944   9.6093 11.43419 12.95152 
1 1 1    3  -29   24 o   76.618   7.3107   68.594   12.685   76.556   18.721   61.835   17.248   80.241   10.424   71.884   10.800 8.356644 15.00992 
1 1 1    3  -29   25 o   82.271   7.1064   79.033   13.272   97.215   19.539   63.459   18.083   90.695   9.5404   72.601   11.227 18.09364 14.73304 
1 1 1    3  -29   26 o   36.501   10.516   16.077   9.2781   11.396   14.191   19.572   12.262   34.938   13.104   40.331   12.214 -5.392509 17.91319 
1 1 1    3  -29   27 o   24.752   10.971  -3.4749   12.361  -3.4749   12.361   0.0000   0.0000   24.752   10.971  ?   ?  0.000000 10.97115 
1 1 1    3  -29   28 o  106.145   9.8144  134.541   23.611  134.541   23.611   0.0000   0.0000  106.145   9.8144  ?   ?  0.000000 9.814409 
1 1 1    3  -29   29 o   97.022   6.7948  110.494   15.017  100.406   21.673  119.810   20.827   90.950   10.593  100.107   9.1774 -9.157356 14.01560 
1 1 1    3  -29   30 o   83.231   10.307   84.573   19.245   84.573   19.245   0.0000   0.0000   83.231   10.307  ?   ?  0.000000 10.30659 
1 1 1    3  -29   31 o   74.414   10.087   68.109   16.764   0.0000   0.0000   68.109   16.764  ?   ?    74.414   10.087 0.000000 10.08662 
1 1 1    3  -29   32 o   47.090   11.974   28.796   12.954   0.0000   0.0000   28.796   12.954  ?   ?    47.090   11.974 0.000000 11.97424 
1 1 1    3  -29   33 o   25.590   9.2525   6.9749   6.9682   2.1167   11.916   9.4995   8.5900   26.390   11.234   29.023   10.299 -2.633570 15.24031 
1 1 1    3  -29   34 o   16.291   7.5570  -5.1260   6.7420  -6.8726   10.663  -3.9625   8.7025   20.667   9.5575   19.597   8.9007 1.069874 13.06021 
1 1 1    3  -29   35 o   39.807   9.2545   20.392   8.2847   23.093   11.528   17.508   11.914   41.429   11.653   36.534   12.159 4.895298 16.84109 
1 1 1    3  -29   36 o   42.092   9.4691   23.100   8.9152   11.488   13.156   32.959   12.123   32.069   12.469   49.585   10.957 -17.51628 16.59961 
1 1 1    3  -29   37 o   36.900   12.637   18.816   12.870   18.816   12.870   0.0000   0.0000   36.900   12.637  ?   ?  0.000000 12.63675 
1 1 1    3  -29   38 o   62.210   11.710   53.588   16.087   53.588   16.087   0.0000   0.0000   62.210   11.710  ?   ?  0.000000 11.70958 
1 1 1    3  -28    0 o  125.203   6.1268  180.539   17.532  188.788   25.064  172.637   24.532  127.749   8.6086  122.107   8.8234 5.641754 12.32717 
1 1 1    3  -28    1 o  212.031   7.0818  517.516   34.374  472.643   49.029  560.897   48.207  202.071   10.621  220.371   9.5652 -18.29961 14.29346 
1 1 1    3  -28    2 o  421.520   10.743  2052.67  103.726  2188.01  147.424  1920.00  145.968  433.667   14.851  405.845   15.719 27.82263 21.62480 
1 1 1    3  -28    3 o  300.831   8.4870  1042.84   58.471  1032.14   83.331  1053.23   82.065  298.440   12.206  301.560   11.894 -3.120880 17.04276 
1 1 1    3  -28    4 o   60.681   10.032   43.580   13.468   43.580   13.468   0.0000   0.0000   60.681   10.032  ?   ?  0.000000 10.03203 
1 1 1    3  -28    5 o   53.667   10.692   34.414   12.692   34.414   12.692   0.0000   0.0000   53.667   10.692  ?   ?  0.000000 10.69184 
1 1 1    3  -28    6 o  265.012   7.8877  808.988   47.866  747.029   68.362  868.579   67.043  253.877   11.778  274.052   10.692 -20.17497 15.90736 
1 1 1    3  -28    7 o  279.978   8.1242  903.216   52.089  908.969   74.276  897.648   73.069  280.115   11.592  278.392   11.474 1.722961 16.31014 
1 1 1    3  -28    8 o  210.173   6.9823  508.576   33.595  546.059   48.435  473.826   46.636  217.340   9.7461  202.363   10.085 14.97749 14.02454 
1 1 1    3  -28    9 o  218.958   7.1008  552.084   35.595  634.385   51.276  475.533   49.452  234.298   9.5666  202.582   10.686 31.71664 14.34284 
1 1 1    3  -28   10 o  281.479   11.438  918.483   73.654   0.0000   0.0000  918.483   73.654  ?   ?   281.479   11.438 0.000000 11.43812 
1 1 1    3  -28   11 o   56.801   8.6251   38.025   10.878   0.0000   0.0000   38.025   10.878  ?   ?    56.801   8.6251 0.000000 8.625123 
1 1 1    3  -28   12 f  179.990   6.5694  373.129   27.061  371.428   38.949  374.717   37.625  179.105   9.5202  179.967   9.1499 -0.8622742 13.20434 
1 1 1    3  -28   13 o  281.186   8.1246  912.133   52.317  892.053   74.554  931.613   73.432  277.096   11.763  283.320   11.329 -6.224731 16.33160 
1 1 1    3  -28   14 o   95.108   8.8332  105.295   19.039  105.295   19.039   0.0000   0.0000   95.108   8.8332  ?   ?  0.000000 8.833242 
1 1 1    3  -28   15 o  101.383   5.9727  118.623   13.820  122.003   20.273  115.689   18.889  102.435   8.7160   99.793   8.3328 2.642387 12.05838 
1 1 1    3  -28   16 o   70.889   6.0392   58.227   9.7208   62.964   14.198   54.047   13.337   73.350   8.6069   67.852   8.7801 5.497597 12.29508 
1 1 1    3  -28   18 o   26.463   10.442   4.5762   9.3408   4.5762   9.3408   0.0000   0.0000   26.463   10.442  ?   ?  0.000000 10.44227 
1 1 1    3  -28   19 o  164.992   6.4209  314.031   24.240  340.159   34.647  288.981   33.924  171.246   8.8557  157.674   9.4285 13.57214 12.93520 
1 1 1    3  -28   20 o   78.806   6.2083   71.966   11.125  103.637   16.856   47.521   14.809   94.402   7.8601   63.120   10.610 31.28229 13.20459 
1 1 1    3  -28   21 o  224.957   7.3307  584.883   37.754  534.684   53.419  634.981   53.365  213.992   10.925  233.589   9.9888 -19.59708 14.80340 
1 1 1    3  -28   22 o  207.116   10.075  500.102   47.694   0.0000   0.0000  500.102   47.694  ?   ?   207.116   10.075 0.000000 10.07529 
1 1 1    3  -28   23 o  147.969   9.0532  255.148   30.562   0.0000   0.0000  255.148   30.562  ?   ?   147.969   9.0532 0.000000 9.053189 
1 1 1    3  -28   24 o  114.572   6.1791  151.891   16.169  152.293   22.712  151.478   23.025  114.190   8.7425  113.846   8.8930 0.3443298 12.47063 
1 1 1    3  -28   25 f  191.387   6.9560  424.232   30.468  456.685   43.792  393.783   42.418  197.633   9.6954  183.316   10.133 14.31641 14.02427 
1 1 1    3  -28   26 o   96.299   10.062  109.721   21.885  109.721   21.885   0.0000   0.0000   96.299   10.062  ?   ?  0.000000 10.06180 
1 1 1    3  -28   27 o   74.686   7.4387   65.423   12.567   77.876   18.587   54.936   17.056   80.785   10.268   67.297   11.466 13.48875 15.39202 
1 1 1    3  -28   28 o  180.084   6.9394  377.444   28.594  421.360   40.832  335.180   40.057  189.083   9.4499  168.072   10.448 21.01028 14.08762 
1 1 1    3  -28   29 o   52.605   11.680   34.386   13.718   34.386   13.718   0.0000   0.0000   52.605   11.680  ?   ?  0.000000 11.68005 
1 1 1    3  -28   30 o   64.386   7.4480   49.197   10.791   64.328   15.046   33.169   15.485   73.151   9.1732   51.064   13.149 22.08713 16.03284 
1 1 1    3  -28   31 o   79.254   7.0548   74.259   12.684   93.195   18.505   57.481   17.419   87.916   9.3235   67.868   11.613 20.04830 14.89273 
1 1 1    3  -28   32 o   71.991   7.1305   61.641   11.613   81.959   17.660   46.158   15.416   82.008   9.5734   60.415   11.552 21.59303 15.00292 
1 1 1    3  -28   33 o   98.237   9.1654  117.492   20.402   0.0000   0.0000  117.492   20.402  ?   ?    98.237   9.1654 0.000000 9.165391 
1 1 1    3  -28   34 o   37.994   10.196   18.459   9.0647   52.809   13.588  -9.0855   12.168   65.237   9.3531   21.623   10.071 43.61437 13.74456 
1 1 1    3  -28   35 o   18.283   8.0065  -0.8255   6.4000  -4.2877   8.7856   3.0890   9.3419   19.539   8.9013   24.396   10.138 -4.856684 13.49110 
1 1 1    3  -28   36 o   27.482   9.8006   8.6808   7.7883  -1.7402   11.829   16.655   10.348   23.969   10.672   35.665   11.292 -11.69623 15.53699 
1 1 1    3  -28   37 o   45.159   12.676   28.684   13.657   28.684   13.657   0.0000   0.0000   45.159   12.676  ?   ?  0.000000 12.67620 
1 1 1    3  -28   38 o   45.763   11.633   29.089   12.229   29.089   12.229   0.0000   0.0000   45.763   11.633  ?   ?  0.000000 11.63332 
1 1 1    3  -27    0 o  282.512   8.1775  918.888   52.905  927.167   75.360  910.844   74.290  283.147   11.635  280.652   11.572 2.494141 16.40948 
1 1 1    3  -27    1 o  341.307   9.2028  1342.25   71.940  1405.02  102.424  1281.12  101.066  348.348   12.848  332.496   13.286 15.85187 18.48210 
1 1 1    3  -27    2 o  242.772   7.5177  678.240   41.788  662.297   59.796  693.459   58.423  239.372   10.926  245.040   10.424 -5.668335 15.10079 
1 1 1    3  -27    3 o  199.919   6.8770  459.813   31.470  433.456   45.083  484.862   43.950  193.664   10.191  204.980   9.3778 -11.31569 13.84887 
1 1 1    3  -27    4 o  419.819   10.700  2033.93  102.896  2078.58  146.306  1990.22  144.741  422.992   15.112  413.830   15.283 9.161804 21.49323 
1 1 1    3  -27    5 o  452.873   11.374  2368.85  117.985  2383.94  167.712  2354.06  166.014  452.554   16.192  449.732   16.129 2.821625 22.85398 
1 1 1    3  -27    6 o  238.946   10.692  659.876   58.419  659.876   58.419   0.0000   0.0000  238.946   10.692  ?   ?  0.000000 10.69195 
1 1 1    3  -27    7 o  236.174   10.634  644.718   57.425  644.718   57.425   0.0000   0.0000  236.174   10.634  ?   ?  0.000000 10.63379 
1 1 1    3  -27    8 o  125.163   6.0412  180.363   17.283  188.057   25.484  173.810   23.518  127.506   8.7719  122.603   8.4185 4.902802 12.15807 
1 1 1    3  -27    9 o  230.182   7.2591  609.840   38.257  696.292   55.058  529.130   53.198  245.568   9.7999  213.823   10.889 31.74455 14.64920 
1 1 1    3  -27   10 o  317.133   8.7251  1159.13   63.372  1222.56   90.411  1097.87   88.853  324.872   12.161  307.709   12.623 17.16309 17.52798 
1 1 1    3  -27   11 o  341.889   13.003  1356.48  101.724   0.0000   0.0000  1356.48  101.724  ?   ?   341.889   13.003 0.000000 13.00265 
1 1 1    3  -27   12 o   91.643   8.0979   97.443   16.838   0.0000   0.0000   97.443   16.838  ?   ?    91.643   8.0979 0.000000 8.097909 
1 1 1    3  -27   13 o  124.602   8.8153  179.853   25.018  179.853   25.018   0.0000   0.0000  124.602   8.8153  ?   ?  0.000000 8.815348 
1 1 1    3  -27   14 o  171.167   6.4500  337.387   25.264  378.490   36.502  299.595   35.002  180.954   8.8261  160.823   9.5367 20.13037 12.99415 
1 1 1    3  -27   15 o  225.246   7.2095  584.647   37.180  628.933   53.228  542.456   51.955  233.072   9.9853  216.306   10.509 16.76567 14.49633 
1 1 1    3  -27   16 o  150.769   8.7467  263.181   30.101   0.0000   0.0000  263.181   30.101  ?   ?   150.769   8.7467 0.000000 8.746679 
1 1 1    3  -27   17 o  118.360   6.0459  161.549   16.350  181.228   23.796  143.950   22.504  125.055   8.3484  111.301   8.8936 13.75391 12.19802 
1 1 1    3  -27   18 o  127.000   8.7263  187.154   25.251  187.154   25.251   0.0000   0.0000  127.000   8.7263  ?   ?  0.000000 8.726258 
1 1 1    3  -27   20 f  172.590   6.5434  343.593   25.842  353.647   37.032  334.050   36.079  174.548   9.2882  169.623   9.3140 4.924591 13.15379 
1 1 1    3  -27   21 o   70.250   8.3282   57.820   13.151   0.0000   0.0000   57.820   13.151  ?   ?    70.250   8.3282 0.000000 8.328157 
1 1 1    3  -27   22 o  140.401   6.4139  227.614   20.589  185.278   28.912  271.177   29.328  125.924   10.100  152.893   8.3998 -26.96953 13.13651 
1 1 1    3  -27   23 f   84.220   9.7085   83.417   18.401   0.0000   0.0000   83.417   18.401  ?   ?    84.220   9.7085 0.000000 9.708452 
1 1 1    3  -27   24 o  250.191   11.032  732.206   63.116   0.0000   0.0000  732.206   63.116  ?   ?   250.191   11.032 0.000000 11.03152 
1 1 1    3  -27   25 o  147.673   6.5052  252.228   21.968  223.068   30.838  282.271   31.302  138.053   9.8080  155.669   8.8073 -17.61644 13.18207 
1 1 1    3  -27   26 o   62.667   12.174   47.698   16.858   47.698   16.858   0.0000   0.0000   62.667   12.174  ?   ?  0.000000 12.17365 
1 1 1    3  -27   27 o  156.318   6.6427  283.172   23.750  308.063   34.334  260.334   32.887  162.233   9.2703  148.951   9.6838 13.28149 13.40582 
1 1 1    3  -27   28 o  153.149   6.7285  272.276   23.565  299.341   33.758  246.553   32.911  159.711   9.2599  144.617   9.9884 15.09421 13.62037 
1 1 1    3  -27   29 o  124.975   9.0178  184.032   25.662   0.0000   0.0000  184.032   25.662  ?   ?   124.975   9.0178 0.000000 9.017848 
1 1 1    3  -27   30 o  159.913   9.7096  303.463   35.427  303.463   35.427   0.0000   0.0000  159.913   9.7096  ?   ?  0.000000 9.709637 
1 1 1    3  -27   31 o   89.984   6.6835   94.988   13.688   98.213   19.171   91.634   19.551   90.529   9.3731   87.171   9.9623 3.358482 13.67855 
1 1 1    3  -27   32 o  154.312   6.6734  279.264   23.551  296.241   33.869  263.369   32.771  157.184   9.4428  147.989   9.7135 9.195251 13.54689 
1 1 1    3  -27   33 o   85.413   6.9049   86.375   13.405   94.880   19.495   78.746   18.462   88.171   9.8107   79.992   10.307 8.178978 14.22991 
1 1 1    3  -27   34 o   71.853   10.225   64.194   16.367   0.0000   0.0000   64.194   16.367  ?   ?    71.853   10.225 0.000000 10.22480 
1 1 1    3  -27   35 f   65.168   7.1726   51.103   10.538   63.275   14.806   38.606   15.003   71.547   9.2430   54.093   12.369 17.45490 15.44066 
1 1 1    3  -27   36 f   37.669   12.527   18.414   12.647   18.414   12.647   0.0000   0.0000   37.669   12.527  ?   ?  0.000000 12.52724 
1 1 1    3  -27   37 o   12.233   5.9725  -9.7045   5.4966  -1.3037   7.3561 -20.3238   8.2707   19.190   8.4867   13.398   6.6809 5.792388 10.80084 
1 1 1    3  -27   38 o   23.638   9.4347   4.6120   7.7084   11.464   11.532  -0.9217   10.364   31.313   11.798   22.719   10.059 8.593895 15.50375 
1 1 1    3  -27   39 o   58.456   11.866   47.170   15.357   47.170   15.357   0.0000   0.0000   58.456   11.866  ?   ?  0.000000 11.86586 
1 1 1    3  -27   40 o   28.974   11.631   8.6568   11.784   8.6568   11.784   0.0000   0.0000   28.974   11.631  ?   ?  0.000000 11.63090 
1 1 1    3  -26    0 o  297.904   11.895  1025.51   81.071   0.0000   0.0000  1025.51   81.071  ?   ?   297.904   11.895 0.000000 11.89501 
1 1 1    3  -26    1 o  103.224   6.0233  122.749   14.191  127.845   20.475  118.038   19.687  105.088   8.5735  100.947   8.5889 4.140640 12.13561 
1 1 1    3  -26    2 o  197.562   6.8510  448.877   30.981  438.798   44.261  458.560   43.381  194.969   9.9355  199.378   9.5187 -4.409576 13.75932 
1 1 1    3  -26    3 o  133.548   6.1992  205.230   18.927  231.302   27.533  181.868   26.062  141.565   8.5233  125.396   9.1289 16.16936 12.48932 
1 1 1    3  -26    4 o  103.471   6.0616  123.344   14.315  121.849   20.748  124.703   19.777  102.534   8.9153  103.802   8.3821 -1.268356 12.23691 
1 1 1    3  -26    5 o  283.144   8.1396  922.535   52.779  949.010   75.387  897.083   73.916  286.630   11.496  278.646   11.597 7.983826 16.32937 
1 1 1    3  -26    6 o  327.546   8.9210  1235.30   66.924  1252.83   95.505  1218.40   93.808  329.109   12.682  324.560   12.632 4.549347 17.90002 
1 1 1    3  -26    7 o  201.889   9.9178  470.549   45.761  470.549   45.761   0.0000   0.0000  201.889   9.9178  ?   ?  0.000000 9.917803 
1 1 1    3  -26    8 o  190.454   9.7212  418.813   42.303  418.813   42.303   0.0000   0.0000  190.454   9.7212  ?   ?  0.000000 9.721157 
1 1 1    3  -26    9 o   43.854   6.8896   22.630   6.6982   16.291   10.554   26.906   8.6678   37.459   11.329   47.694   8.2247 -10.23513 13.99938 
1 1 1    3  -26   10 o  103.787   5.8615  124.090   13.889  152.001   20.644  101.009   18.774  114.695   7.8999   93.258   8.8887 21.43642 11.89191 
1 1 1    3  -26   11 o  240.639   7.4208  666.424   40.888  687.797   58.566  646.100   57.110  243.984   10.495  236.447   10.563 7.537292 14.89045 
1 1 1    3  -26   14 o  321.457   8.8155  1191.39   64.902  1217.64   92.350  1165.77   91.231  324.047   12.455  317.023   12.578 7.024078 17.70120 
1 1 1    3  -26   16 o  191.334   6.7242  421.590   29.448  457.567   42.261  387.634   41.057  198.927   9.2928  182.962   9.8248 15.96439 13.52343 
1 1 1    3  -26   17 o   87.562   5.8990   88.530   11.772  106.042   17.096   72.740   16.233   95.622   7.8686   78.874   9.1474 16.74864 12.06606 
1 1 1    3  -26   18 o  190.927   6.7281  420.030   29.402  474.451   42.246  368.908   40.946  202.502   9.1238  178.325   10.057 24.17764 13.57879 
1 1 1    3  -26   19 o  180.400   6.6180  375.095   27.323  396.299   39.152  354.966   38.147  184.954   9.2636  174.960   9.5471 9.994492 13.30272 
1 1 1    3  -26   20 o  220.192   10.292  563.003   51.809  563.003   51.809   0.0000   0.0000  220.192   10.292  ?   ?  0.000000 10.29214 
1 1 1    3  -26   21 o  188.792   6.7442  411.110   29.142  416.237   41.647  406.192   40.792  189.358   9.6255  187.074   9.5434 2.284454 13.55462 
1 1 1    3  -26   22 o  212.199   9.9930  523.326   48.475   0.0000   0.0000  523.326   48.475  ?   ?   212.199   9.9930 0.000000 9.992971 
1 1 1    3  -26   23 o  222.737   7.2945  573.055   37.197  549.330   52.515  596.942   52.693  217.152   10.581  226.523   10.173 -9.371384 14.67822 
1 1 1    3  -26   24 o  226.139   10.484  596.153   54.201   0.0000   0.0000  596.153   54.201  ?   ?   226.139   10.484 0.000000 10.48373 
1 1 1    3  -26   25 o  179.220   9.6801  374.339   39.623   0.0000   0.0000  374.339   39.623  ?   ?   179.220   9.6801 0.000000 9.680107 
1 1 1    3  -26   26 o  134.244   6.4432  208.453   19.771  191.725   27.613  226.052   28.321  128.050   9.4736  139.246   8.9192 -11.19566 13.01158 
1 1 1    3  -26   27 o   46.728   7.9684   25.996   8.2299   27.193   11.164   24.570   12.180   47.337   10.557   44.925   11.710 2.411983 15.76559 
1 1 1    3  -26   28 o  141.491   6.5220  231.953   21.098  195.146   29.642  269.743   30.035  128.760   10.124  152.005   8.6551 -23.24529 13.31910 
1 1 1    3  -26   29 o  131.485   6.6155  200.711   19.877  206.912   28.456  194.803   27.776  132.654   9.4186  128.673   9.4830 3.981171 13.36553 
1 1 1    3  -26   30 o  121.868   6.6339  172.831   18.464  190.267   26.580  156.574   25.667  127.030   9.1897  114.937   9.8357 12.09361 13.46071 
1 1 1    3  -26   31 o   48.636   12.190   29.536   13.563   29.536   13.563   0.0000   0.0000   48.636   12.190  ?   ?  0.000000 12.18976 
1 1 1    3  -26   32 o  114.246   6.6365  152.791   17.306  175.876   24.865  131.100   24.103  121.576   8.9851  104.306   10.211 17.26926 13.60107 
1 1 1    3  -26   33 o  124.817   6.5759  182.777   18.750  167.153   26.842  197.665   26.203  117.555   10.057  128.582   8.9450 -11.02721 13.45920 
1 1 1    3  -26   34 f   68.443   7.0626   55.752   10.922   49.005   15.139   63.077   15.774   62.540   10.958   71.664   9.8629 -9.123772 14.74321 
1 1 1    3  -26   35 o   32.091   11.564   11.512   10.874   0.0000   0.0000   11.512   10.874  ?   ?    32.091   11.564 0.000000 11.56402 
1 1 1    3  -26   36 o   49.739   8.8478   30.799   9.7188   45.512   14.334   18.279   13.222   59.647   10.884   37.974   12.811 21.67347 16.81034 
1 1 1    3  -26   37 o   76.487   7.1338   70.652   12.364   88.140   17.885   54.642   17.112   83.967   9.4554   64.253   12.060 19.71401 15.32512 
1 1 1    3  -26   38 o  124.799   9.4438  195.904   26.818   0.0000   0.0000  195.904   26.818  ?   ?   124.799   9.4438 0.000000 9.443801 
1 1 1    3  -26   39 o   51.777   8.1217   33.713   9.3232   28.647   12.848   39.350   13.551   45.353   12.124   53.944   11.319 -8.591217 16.58656 
1 1 1    3  -26   40 o   80.333   10.549   85.335   18.959   85.335   18.959   0.0000   0.0000   80.333   10.549  ?   ?  0.000000 10.54939 
1 1 1    3  -26   41 o   87.381   10.256  101.632   20.154  101.632   20.154   0.0000   0.0000   87.381   10.256  ?   ?  0.000000 10.25590 
1 1 1    3  -25    0 o  309.048   12.157  1102.73   85.959   0.0000   0.0000  1102.73   85.959  ?   ?   309.048   12.157 0.000000 12.15674 
1 1 1    3  -25    1 o  305.059   12.030  1074.25   83.962   0.0000   0.0000  1074.25   83.962  ?   ?   305.059   12.030 0.000000 12.02959 
1 1 1    3  -25    2 o  289.366   8.2196  963.001   54.470  1074.03   77.709  855.763   76.372  305.188   11.126  272.187   12.271 33.00098 16.56396 
1 1 1    3  -25    3 o  445.704   11.162  2289.21  113.955  2457.63  162.013  2124.30  160.314  460.731   15.361  428.019   16.368 32.71170 22.44726 
1 1 1    3  -25    4 o  347.173   9.2679  1387.05   73.695  1446.70  104.997  1329.14  103.461  353.897   12.964  339.116   13.335 14.78055 18.59766 
1 1 1    3  -25    5 o  272.936   7.9155  856.659   49.474  955.245   70.875  762.965   69.094  287.839   10.760  257.045   11.757 30.79388 15.93712 
1 1 1    3  -25    6 o  296.879   8.3202  1013.81   56.570  1146.09   80.929  887.421   79.106  315.228   11.217  277.116   12.484 38.11200 16.78328 
1 1 1    3  -25    7 o  198.299   6.8000  452.102   30.867  437.978   44.563  465.126   42.794  194.824   10.011  200.873   9.3186 -6.049667 13.67713 
1 1 1    3  -25    8 o  487.507   17.227  2761.53  192.220  2761.53  192.220   0.0000   0.0000  487.507   17.227  ?   ?  0.000000 17.22664 
1 1 1    3  -25    9 o  229.467   10.368  607.612   54.399  607.612   54.399   0.0000   0.0000  229.467   10.368  ?   ?  0.000000 10.36806 
1 1 1    3  -25   10 o  312.786   8.6300  1126.10   61.822  1170.78   88.183  1082.92   86.696  318.300   12.107  306.048   12.382 12.25165 17.31785 
1 1 1    3  -25   11 o  192.331   9.6929  426.994   42.599  426.994   42.599   0.0000   0.0000  192.331   9.6929  ?   ?  0.000000 9.692914 
1 1 1    3  -25   12 o   55.246   6.4602   35.534   8.0274   32.180   12.347   37.989   10.565   51.888   10.734   56.871   8.3524 -4.982170 13.60093 
1 1 1    3  -25   13 f  229.768   10.186  609.696   53.519   0.0000   0.0000  609.696   53.519  ?   ?   229.768   10.186 0.000000 10.18601 
1 1 1    3  -25   14 o  281.740   11.435  918.114   73.704   0.0000   0.0000  918.114   73.704  ?   ?   281.740   11.435 0.000000 11.43524 
1 1 1    3  -25   15 o   64.392   6.2981   48.092   9.1782   50.117   13.937   46.542   12.196   65.256   9.6035   62.994   8.6756 2.262512 12.94191 
1 1 1    3  -25   16 o  279.005   8.0691  896.782   51.556  892.747   73.365  900.719   72.466  277.645   11.552  278.931   11.357 -1.286804 16.19921 
1 1 1    3  -25   17 o   99.121   5.9993  113.312   13.568  142.812   19.924   87.797   18.529  111.103   7.8734   86.739   9.4722 24.36382 12.31720 
1 1 1    3  -25   18 o  285.185   8.1883  937.836   53.477  1016.28   76.142  861.477   75.125  296.109   11.237  272.359   12.062 23.75085 16.48550 
1 1 1    3  -25   19 o   20.326   7.3012   3.9931   4.3305  -6.4784   8.4736   7.6948   5.0382   18.679   8.5957   25.790   7.8332 -7.111143 11.62951 
1 1 1    3  -25   20 o  217.242   7.1161  544.038   35.391  569.818   50.518  519.189   49.597  221.737   9.9636  211.567   10.257 10.17041 14.29936 
1 1 1    3  -25   22 o   97.391   8.9232  110.537   19.701  110.537   19.701   0.0000   0.0000   97.391   8.9232  ?   ?  0.000000 8.923195 
1 1 1    3  -25   23 o   77.585   6.0434   69.701   10.664   72.784   15.319   66.801   14.855   78.894   8.6094   75.519   8.7416 3.374954 12.26936 
1 1 1    3  -25   24 o   71.533   6.5256   59.440   10.583   52.173   14.535   67.641   15.440   66.380   9.8499   75.919   9.0496 -9.538681 13.37593 
1 1 1    3  -25   25 o  390.558   14.683  1800.88  131.230   0.0000   0.0000  1800.88  131.230  ?   ?   390.558   14.683 0.000000 14.68333 
1 1 1    3  -25   26 o  239.746   10.832  671.392   59.379   0.0000   0.0000  671.392   59.379  ?   ?   239.746   10.832 0.000000 10.83185 
1 1 1    3  -25   27 o  258.206   7.8804  772.599   46.591  711.690   65.651  834.406   66.132  246.212   11.665  267.069   10.824 -20.85666 15.91296 
1 1 1    3  -25   28 o   15.626   7.1698  -4.2009   5.8360 -11.9238   7.4628   7.9572   9.3636   14.895   7.1990   29.082   10.693 -14.18692 12.89066 
1 1 1    3  -25   29 o  203.588   7.1652  480.641   33.389  463.808   47.323  497.327   47.116  198.710   10.425  205.976   10.008 -7.266083 14.45137 
1 1 1    3  -25   30 f   73.816   7.5250   63.919   12.556   67.056   18.315   61.138   17.247   74.688   11.028   71.291   10.898 3.396698 15.50462 
1 1 1    3  -25   31 o   82.688   6.6027   79.822   12.412   81.977   17.974   77.858   17.161   82.977   9.6274   80.901   9.4298 2.075783 13.47620 
1 1 1    3  -25   32 f  162.606   9.7247  313.876   36.085  313.876   36.085   0.0000   0.0000  162.606   9.7247  ?   ?  0.000000 9.724725 
1 1 1    3  -25   33 o  107.331   6.6501  134.966   16.282  157.476   23.375  113.748   22.694  114.998   8.9367   96.990   10.367 18.00852 13.68726 
1 1 1    3  -25   34 o   70.692   7.0125   59.191   11.215   56.189   15.620   62.384   16.112   67.582   10.416   71.402   10.127 -3.820313 14.52739 
1 1 1    3  -25   35 o   54.901   12.178   38.759   14.926   38.759   14.926   0.0000   0.0000   54.901   12.178  ?   ?  0.000000 12.17804 
1 1 1    3  -25   36 o  126.684   9.4261  195.986   27.179   0.0000   0.0000  195.986   27.179  ?   ?   126.684   9.4261 0.000000 9.426083 
1 1 1    3  -25   37 o   62.536   10.134   49.375   14.032   0.0000   0.0000   49.375   14.032  ?   ?    62.536   10.134 0.000000 10.13449 
1 1 1    3  -25   38 o   26.898   9.5173   8.2473   7.3316  -3.4214   10.069   21.417   10.697   21.433   9.6699   40.242   11.190 -18.80850 14.78965 
1 1 1    3  -25   39 o   98.177   6.7164  116.292   15.025  115.929   21.323  116.650   21.176   95.319   9.9023   95.727   9.7870 -0.4084702 13.92268 
1 1 1    3  -25   40 o   61.598   7.6666   47.107   10.592   34.527   15.161   59.102   14.805   49.042   13.197   67.516   9.8558 -18.47410 16.47122 
1 1 1    3  -25   41 o   72.793   7.5951   65.876   12.488   57.063   16.882   76.528   18.559   64.279   11.894   75.448   11.058 -11.16926 16.24071 
1 1 1    3  -25   42 o   71.181   10.908   69.342   17.233   69.342   17.233   0.0000   0.0000   71.181   10.908  ?   ?  0.000000 10.90792 
1 1 1    3  -24    0 o  262.443   7.7768  791.698   46.736  822.498   66.526  761.683   65.673  267.149   10.886  257.028   11.172 10.12085 15.59859 
1 1 1    3  -24    1 o  403.912   10.399  1877.60   96.207  1768.56  136.623  1984.84  135.498  391.081   15.268  414.561   14.279 -23.47971 20.90475 
1 1 1    3  -24    2 o  192.251   9.4946  425.865   41.716   0.0000   0.0000  425.865   41.716  ?   ?   192.251   9.4946 0.000000 9.494633 
1 1 1    3  -24    3 o  245.081   10.528  692.104   59.010   0.0000   0.0000  692.104   59.010  ?   ?   245.081   10.528 0.000000 10.52760 
1 1 1    3  -24    4 o   43.541   6.8188   22.284   6.5829   7.1877   11.141   30.381   8.1597   30.249   11.549   50.944   7.1863 -20.69440 13.60265 
1 1 1    3  -24    5 o  302.153   8.4419  1049.64   58.417  1063.24   83.489  1036.59   81.767  303.637   12.018  299.817   11.920 3.819855 16.92717 
1 1 1    3  -24    6 o  564.636   13.588  3676.21  175.885  3792.60  249.632  3561.47  247.855  571.548   19.079  553.659   19.559 17.88885 27.32310 
1 1 1    3  -24    7 o  191.623   6.6381  422.009   29.116  452.507   41.796  393.254   40.584  198.196   9.2242  184.693   9.6185 13.50389 13.32673 
1 1 1    3  -24    8 o  232.794   7.2940  622.931   38.877  552.312   55.585  690.561   54.396  218.762   11.120  244.860   9.7099 -26.09737 14.76282 
1 1 1    3  -24    9 o  298.873   11.994  1030.86   82.013  1030.86   82.013   0.0000   0.0000  298.873   11.994  ?   ?  0.000000 11.99446 
1 1 1    3  -24   10 o  520.651   18.185  3150.25  216.720  3150.25  216.720   0.0000   0.0000  520.651   18.185  ?   ?  0.000000 18.18530 
1 1 1    3  -24   11 o  163.410   9.0862  308.038   33.904  308.038   33.904   0.0000   0.0000  163.410   9.0862  ?   ?  0.000000 9.086183 
1 1 1    3  -24   12 o  152.153   6.2194  266.241   21.648  240.158   31.169  290.547   30.089  144.161   9.4841  158.761   8.2960 -14.59999 12.60048 
1 1 1    3  -24   13 f  362.596   13.529  1521.80  112.258   0.0000   0.0000  1521.80  112.258  ?   ?   362.596   13.529 0.000000 13.52877 
1 1 1    3  -24   14 o  339.210   9.1302  1325.27   70.933  1366.71  100.964  1284.88   99.678  343.672   12.838  333.151   13.077 10.52155 18.32517 
1 1 1    3  -24   15 o  125.979   8.2782  183.356   23.775   0.0000   0.0000  183.356   23.775  ?   ?   125.979   8.2782 0.000000 8.278205 
1 1 1    3  -24   16 o   64.573   8.5204   48.811   12.305   0.0000   0.0000   48.811   12.305  ?   ?    64.573   8.5204 0.000000 8.520408 
1 1 1    3  -24   17 o   23.521   8.2454   5.6090   5.4934   9.8330   9.2388   3.2990   6.8323   30.823   10.700   22.674   8.9358 8.148361 13.94074 
1 1 1    3  -24   18 o  102.344   5.9434  120.742   13.884  143.440   20.475  101.421   18.891  111.338   8.0770   93.401   8.9315 17.93784 12.04202 
1 1 1    3  -24   19 o  205.853   6.9409  487.969   32.708  493.898   46.745  482.282   45.782  206.611   9.8979  204.178   9.8097 2.432648 13.93554 
1 1 1    3  -24   20 f  224.160   7.1999  578.943   36.951  645.934   52.797  514.630   51.731  236.286   9.7681  210.648   10.748 25.63771 14.52374 
1 1 1    3  -24   21 o  120.939   5.9978  168.587   16.577  174.625   23.724  162.827   23.172  122.756   8.4826  118.500   8.5881 4.255966 12.07102 
1 1 1    3  -24   22 o  355.373   13.583  1475.29  110.452  1475.29  110.452   0.0000   0.0000  355.373   13.583  ?   ?  0.000000 13.58288 
1 1 1    3  -24   23 o   72.839   9.4639   62.380   15.430   62.380   15.430   0.0000   0.0000   72.839   9.4639  ?   ?  0.000000 9.463889 
1 1 1    3  -24   24 o  176.744   6.6048  360.320   26.714  387.648   38.157  334.048   37.412  182.820   9.1333  169.555   9.6651 13.26465 13.29778 
1 1 1    3  -24   25 o  164.131   6.5961  310.896   24.768  290.772   34.734  331.712   35.327  158.106   9.6289  169.023   9.1514 -10.91679 13.28395 
1 1 1    3  -24   26 f  181.845   6.7248  381.786   27.985  324.415   39.331  440.618   39.829  166.764   10.339  194.847   8.9405 -28.08292 13.66832 
1 1 1    3  -24   27 o  151.292   9.3912  266.675   32.411   0.0000   0.0000  266.675   32.411  ?   ?   151.292   9.3912 0.000000 9.391223 
1 1 1    3  -24   28 o  184.830   6.8081  395.027   28.798  373.994   40.685  416.145   40.767  178.943   9.9572  188.960   9.4410 -10.01695 13.72147 
1 1 1    3  -24   29 o  242.926   7.6423  684.058   42.507  590.273   59.616  781.040   60.623  223.978   11.651  258.455   10.252 -34.47713 15.51928 
1 1 1    3  -24   30 o   84.604   7.1639   83.482   13.764   96.942   19.874   71.074   19.081   90.602   9.7202   77.042   11.125 13.55956 14.77358 
1 1 1    3  -24   31 o  124.487   6.3708  179.816   18.121  165.670   25.772  193.648   25.484  118.569   9.5625  128.538   8.6995 -9.969147 12.92763 
1 1 1    3  -24   32 o   87.375   6.7711   89.175   13.457  107.375   20.170   74.575   18.065   95.164   9.3668   78.881   10.231 16.28366 13.87124 
1 1 1    3  -24   33 o  113.542   9.5488  153.475   24.625  153.475   24.625   0.0000   0.0000  113.542   9.5488  ?   ?  0.000000 9.548822 
1 1 1    3  -24   34 o   74.462   10.725   67.826   17.780   67.826   17.780   0.0000   0.0000   74.462   10.725  ?   ?  0.000000 10.72476 
1 1 1    3  -24   35 o   98.557   9.6374  117.518   21.496  117.518   21.496   0.0000   0.0000   98.557   9.6374  ?   ?  0.000000 9.637418 
1 1 1    3  -24   36 o   66.353   9.7585   54.272   14.401   0.0000   0.0000   54.272   14.401  ?   ?    66.353   9.7585 0.000000 9.758500 
1 1 1    3  -24   37 o   57.318   11.278   42.116   14.291   0.0000   0.0000   42.116   14.291  ?   ?    57.318   11.278 0.000000 11.27809 
1 1 1    3  -24   38 o   18.391   8.1979  -2.0407   7.0009  -2.9475   10.509  -1.3171   9.3873   22.267   9.9762   21.838   9.6253 0.4292850 13.86258 
1 1 1    3  -24   39 o   58.216   7.9354   41.798   10.315   50.036   14.834   34.085   14.353   62.051   10.822   49.986   12.547 12.06456 16.56866 
1 1 1    3  -24   40 o   30.197   10.379   11.288   8.6831   10.468   11.511   12.372   13.227   30.700   11.735   32.773   12.567 -2.073061 17.19394 
1 1 1    3  -24   41 o   27.360   10.215   8.3693   8.6050  -5.3144   11.574   25.282   12.867   21.893   10.064   42.357   12.437 -20.46327 15.99925 
1 1 1    3  -24   42 o   41.065   13.252   24.739   14.200   24.739   14.200   0.0000   0.0000   41.065   13.252  ?   ?  0.000000 13.25204 
1 1 1    3  -24   43 o   27.234   12.085   2.2849   15.039   2.2849   15.039   0.0000   0.0000   27.234   12.085  ?   ?  0.000000 12.08455 
1 1 1    3  -23    0 o   66.420   6.1448   51.047   9.2503   50.172   12.732   52.025   13.462   65.528   8.6894   66.698   9.0370 -1.169266 12.53686 
1 1 1    3  -23    1 o  483.999   11.986  2694.72  132.992  2448.05  188.584  2938.77  187.579  459.961   17.919  504.431   16.242 -44.47028 24.18492 
1 1 1    3  -23    2 o   88.216   6.1933   89.722   12.445   73.573   17.687  105.558   17.515   79.408   9.9326   95.549   8.0715 -16.14169 12.79871 
1 1 1    3  -23    3 o  557.235   19.071  3595.00  243.265   0.0000   0.0000  3595.00  243.265  ?   ?   557.235   19.071 0.000000 19.07143 
1 1 1    3  -23    4 o  231.300   10.139  615.955   53.629   0.0000   0.0000  615.955   53.629  ?   ?   231.300   10.139 0.000000 10.13864 
1 1 1    3  -23    5 o  194.054   6.7047  432.632   29.782  485.146   43.043  384.404   41.249  205.312   9.1682  182.640   9.8888 22.67188 13.48498 
1 1 1    3  -23    6 o  403.547   10.301  1872.93   95.216  1971.62  135.450  1776.51  133.875  413.409   14.314  392.286   14.914 21.12372 20.67145 
1 1 1    3  -23    7 o  442.812   11.109  2256.35  112.685  2249.35  160.145  2263.21  158.588  441.233   15.858  442.638   15.653 -1.404083 22.28249 
1 1 1    3  -23    8 f  235.407   7.2877  636.744   39.281  659.940   56.217  614.614   54.910  239.378   10.268  230.982   10.397 8.396225 14.61251 
1 1 1    3  -23    9 o  285.514   11.646  939.650   76.068  939.650   76.068   0.0000   0.0000  285.514   11.646  ?   ?  0.000000 11.64623 
1 1 1    3  -23   10 o  298.174   8.3748  1022.12   57.189  968.471   81.480  1074.21   80.289  289.735   12.295  305.289   11.493 -15.55432 16.83016 
1 1 1    3  -23   11 o  223.719   10.223  576.876   52.293  576.876   52.293   0.0000   0.0000  223.719   10.223  ?   ?  0.000000 10.22328 
1 1 1    3  -23   13 o   79.101   5.8837   72.211   10.593   86.670   15.510   59.570   14.502   86.493   7.9097   71.411   9.0622 15.08197 12.02863 
1 1 1    3  -23   14 o  156.113   6.2728  280.257   22.403  297.904   32.342  263.978   31.063  160.714   8.8122  151.236   9.0002 9.478073 12.59598 
1 1 1    3  -23   15 o  176.970   6.5237  360.158   26.421  354.430   37.960  365.540   36.797  175.234   9.4848  178.022   9.0462 -2.788269 13.10704 
1 1 1    3  -23   16 o  677.837   23.090  5411.09  358.276   0.0000   0.0000  5411.09  358.276  ?   ?   677.837   23.090 0.000000 23.09019 
1 1 1    3  -23   17 o  216.691   9.9418  542.187   49.255   0.0000   0.0000  542.187   49.255  ?   ?   216.691   9.9418 0.000000 9.941844 
1 1 1    3  -23   18 o  264.525   7.8224  805.594   47.383  858.798   67.502  753.914   66.529  272.587   10.824  255.255   11.398 17.33246 15.71847 
1 1 1    3  -23   19 o  384.867   10.008  1709.67   88.227  1893.51  125.259  1528.67  124.289  403.892   13.548  362.335   14.996 41.55658 20.20899 
1 1 1    3  -23   20 f  198.521   6.8154  453.716   30.971  471.016   44.095  436.873   43.510  201.854   9.5563  194.340   9.7977 7.513290 13.68643 
1 1 1    3  -23   21 f  245.819   7.5321  696.314   42.395  732.955   60.220  660.308   59.696  251.598   10.464  238.668   10.940 12.92952 15.13823 
1 1 1    3  -23   22 o  238.706   7.4415  656.831   40.672  682.751   57.858  631.511   57.184  242.723   10.422  233.346   10.719 9.376755 14.95048 
1 1 1    3  -23   23 o  162.289   9.2199  305.259   34.160  305.259   34.160   0.0000   0.0000  162.289   9.2199  ?   ?  0.000000 9.219903 
1 1 1    3  -23   24 o  152.619   8.9818  270.101   31.286  270.101   31.286   0.0000   0.0000  152.619   8.9818  ?   ?  0.000000 8.981850 
1 1 1    3  -23   25 o  126.109   6.1257  183.477   17.656  172.577   25.347  193.753   24.609  121.805   9.1441  129.250   8.3502 -7.445297 12.38308 
1 1 1    3  -23   26 o  122.759   6.2535  173.984   17.541  163.479   24.734  184.613   24.879  118.486   9.1775  126.056   8.6619 -7.570770 12.61965 
1 1 1    3  -23   27 o   77.642   6.7318   70.016   11.864   59.829   15.707   83.548   18.102   71.141   9.8989   84.363   9.5264 -13.22214 13.73830 
1 1 1    3  -23   28 o  208.642   10.108  507.430   48.205   0.0000   0.0000  507.430   48.205  ?   ?   208.642   10.108 0.000000 10.10839 
1 1 1    3  -23   29 o  197.914   6.9944  453.083   31.684  406.266   44.217  502.491   45.424  186.369   10.391  207.633   9.5688 -21.26376 14.12537 
1 1 1    3  -23   30 o  162.433   6.6543  305.300   24.726  294.229   34.546  316.929   35.406  158.666   9.5416  164.734   9.4146 -6.068222 13.40440 
1 1 1    3  -23   31 o  133.953   6.5081  207.969   19.925  184.814   27.837  232.296   28.533  125.379   9.7620  140.937   8.8762 -15.55795 13.19410 
1 1 1    3  -23   32 o  170.115   6.7641  335.951   26.326  359.753   37.687  313.269   36.790  175.019   9.4279  163.091   9.8865 11.92783 13.66121 
1 1 1    3  -23   33 o   42.072   12.237   21.687   12.508   21.687   12.508   0.0000   0.0000   42.072   12.237  ?   ?  0.000000 12.23693 
1 1 1    3  -23   34 o   87.948   10.011   92.963   19.826   92.963   19.826   0.0000   0.0000   87.948   10.011  ?   ?  0.000000 10.01140 
1 1 1    3  -23   36 o   96.739   6.6190  110.236   14.590  118.292   20.896  102.572   20.381   98.956   9.3213   91.828   9.8348 7.127808 13.55022 
1 1 1    3  -23   37 o   46.704   8.9566   27.014   9.2407   11.009   13.533   40.996   12.649   33.259   12.721   57.361   9.9811 -24.10283 16.16970 
1 1 1    3  -23   38 o   33.499   10.955   13.821   9.6861   0.0000   0.0000   13.821   9.6861  ?   ?    33.499   10.955 0.000000 10.95521 
1 1 1    3  -23   39 o   37.325   10.474   18.042   9.3254   10.948   12.507   26.925   13.995   32.065   12.238   44.590   12.936 -12.52524 17.80798 
1 1 1    3  -23   40 o   72.450   7.5754   64.198   12.396   47.692   16.892   83.460   18.248   58.974   12.858   80.883   10.058 -21.90933 16.32448 
1 1 1    3  -23   41 o   45.329   10.757   27.522   11.009   7.4193   16.727   42.885   14.623   31.621   13.379   56.198   11.730 -24.57760 17.79333 
1 1 1    3  -23   42 o   59.091   9.3467   45.078   12.241   40.794   18.277   48.564   16.484   51.946   14.694   58.816   12.604 -6.870121 19.35889 
1 1 1    3  -23   43 o   91.923   7.5408  105.329   15.751   93.284   22.843  116.246   21.748   80.890   12.739   93.455   10.323 -12.56494 16.39687 
1 1 1    3  -23   44 f   40.008   13.980   25.199   15.784   25.199   15.784   0.0000   0.0000   40.008   13.980  ?   ?  0.000000 13.98002 
1 1 1    3  -22    0 o  479.996   11.831  2648.19  130.182  2755.28  184.582  2542.19  183.631  488.694   16.500  469.281   17.098 19.41357 23.76079 
1 1 1    3  -22    1 o  480.511   11.858  2653.68  130.618  2617.48  185.236  2689.47  184.211  476.249   16.994  482.823   16.668 -6.574036 23.80347 
1 1 1    3  -22    2 o  314.733   8.6479  1137.88   62.336  1135.06   88.730  1140.62   87.594  313.991   12.351  314.781   12.161 -0.7908325 17.33346 
1 1 1    3  -22    3 o  442.800   11.047  2252.57  112.142  2408.91  159.381  2099.30  157.816  457.186   15.228  426.611   16.166 30.57559 22.20908 
1 1 1    3  -22    4 o  238.171   10.286  652.711   56.031   0.0000   0.0000  652.711   56.031  ?   ?   238.171   10.286 0.000000 10.28648 
1 1 1    3  -22    5 o  342.434   12.886  1350.26  100.974   0.0000   0.0000  1350.26  100.974  ?   ?   342.434   12.886 0.000000 12.88579 
1 1 1    3  -22    6 o  726.263   16.997  6080.47  282.986  6190.03  401.000  5971.78  399.411  730.339   23.983  717.207   24.328 13.13214 34.16213 
1 1 1    3  -22    7 o  320.316   8.7249  1178.77   64.008  1229.26   91.233  1129.82   89.826  326.755   12.201  313.202   12.536 13.55298 17.49319 
1 1 1    3  -22    8 o  169.495   9.1497  330.850   35.420  330.850   35.420   0.0000   0.0000  169.495   9.1497  ?   ?  0.000000 9.149680 
1 1 1    3  -22    9 o  253.908   7.6157  740.618   44.279  667.352   63.158  811.437   62.094  240.654   11.481  265.552   10.219 -24.89838 15.37047 
1 1 1    3  -22   10 o  293.190   8.2193  987.718   55.189  1127.23   78.789  853.327   77.330  312.936   11.000  272.047   12.432 40.88849 16.60001 
1 1 1    3  -22   11 o  433.162   15.436  2167.07  153.034   0.0000   0.0000  2167.07  153.034  ?   ?   433.162   15.436 0.000000 15.43599 
1 1 1    3  -22   12 o  320.895   12.528  1187.49   91.980  1187.49   91.980   0.0000   0.0000  320.895   12.528  ?   ?  0.000000 12.52755 
1 1 1    3  -22   13 f  309.634   12.246  1105.87   86.753  1105.87   86.753   0.0000   0.0000  309.634   12.246  ?   ?  0.000000 12.24591 
1 1 1    3  -22   14 o  158.434   6.2535  288.557   22.668  295.800   32.454  281.658   31.676  160.180   8.8727  156.292   8.8773 3.888138 12.55112 
1 1 1    3  -22   15 o  185.125   6.5901  393.978   27.923  444.630   40.129  346.432   38.879  196.452   8.9340  173.253   9.8292 23.19862 13.28265 
1 1 1    3  -22   16 o  176.090   6.4762  356.525   26.099  352.991   37.399  359.879   36.437  174.918   9.3608  176.661   9.0271 -1.742889 13.00437 
1 1 1    3  -22   17 o  298.244   11.845  1027.77   80.826   0.0000   0.0000  1027.77   80.826  ?   ?   298.244   11.845 0.000000 11.84527 
1 1 1    3  -22   18 o  133.391   8.4916  205.519   25.832   0.0000   0.0000  205.519   25.832  ?   ?   133.391   8.4916 0.000000 8.491566 
1 1 1    3  -22   19 f  170.656   6.4685  335.076   25.260  375.419   36.239  296.951   35.229  180.378   8.7903  160.258   9.6337 20.12025 13.04137 
1 1 1    3  -22   20 o  387.705   10.077  1734.75   89.488  1750.62  126.837  1719.02  126.276  388.151   14.279  384.602   14.347 3.549133 20.24168 
1 1 1    3  -22   21 o  581.623   14.063  3928.68  187.505  4176.22  265.510  3682.40  264.836  595.830   19.464  558.504   20.721 37.32678 28.42907 
1 1 1    3  -22   22 o  193.238   6.7715  430.009   29.951  497.807   42.891  365.486   41.842  207.570   9.0353  177.564   10.324 30.00592 13.71916 
1 1 1    3  -22   23 o   73.659   5.9530   62.777   9.9666   62.567   14.569   62.963   13.664   73.117   8.8735   73.452   8.2575 -0.3351974 12.12127 
1 1 1    3  -22   24 o  105.770   8.8252  130.035   21.204  130.035   21.204   0.0000   0.0000  105.770   8.8252  ?   ?  0.000000 8.825236 
1 1 1    3  -22   25 o  100.238   8.5380  116.840   19.433  116.840   19.433   0.0000   0.0000  100.238   8.5380  ?   ?  0.000000 8.538016 
1 1 1    3  -22   26 o   90.885   6.0708   95.483   12.576  122.650   18.568   72.462   17.093  102.785   7.9419   78.525   9.7014 24.25947 12.53755 
1 1 1    3  -22   27 o  142.503   6.2229  234.277   20.280  232.435   28.759  236.100   28.602  141.462   8.9136  142.602   8.7919 -1.140366 12.51999 
1 1 1    3  -22   28 o  133.477   6.3162  205.728   19.272  183.741   27.181  227.954   27.329  125.523   9.5168  140.103   8.5496 -14.57995 12.79319 
1 1 1    3  -22   29 f  257.120   11.229  772.987   66.026   0.0000   0.0000  772.987   66.026  ?   ?   257.120   11.229 0.000000 11.22868 
1 1 1    3  -22   30 o  202.025   7.0748  472.194   32.715  388.326   45.800  559.565   46.747  181.955   11.032  219.214   9.3235 -37.25876 14.44407 
1 1 1    3  -22   31 o  146.893   6.5357  249.719   21.954  215.313   30.547  286.472   31.572  135.520   9.9009  156.755   8.8215 -21.23485 13.26074 
1 1 1    3  -22   32 o   49.414   13.121   30.047   15.111   30.047   15.111   0.0000   0.0000   49.414   13.121  ?   ?  0.000000 13.12072 
1 1 1    3  -22   33 o  124.044   6.5949  178.822   18.686  202.383   26.759  156.396   26.106  131.251   8.9468  114.941   10.007 16.30983 13.42333 
1 1 1    3  -22   34 o   92.471   6.5882   99.831   13.874  102.320   19.452   97.254   19.795   92.812   9.2663   90.308   9.7140 2.503784 13.42483 
1 1 1    3  -22   35 o  122.903   9.4521  180.098   26.427  180.098   26.427   0.0000   0.0000  122.903   9.4521  ?   ?  0.000000 9.452118 
1 1 1    3  -22   36 o  125.330   9.4465  188.425   26.941  188.425   26.941   0.0000   0.0000  125.330   9.4465  ?   ?  0.000000 9.446453 
1 1 1    3  -22   37 o   55.243   7.3050   36.585   9.0247   23.260   13.099   48.626   12.452   42.655   12.555   63.243   8.8289 -20.58788 15.34839 
1 1 1    3  -22   38 o   31.878   10.627   12.147   9.1009   11.011   12.157   13.596   13.726   32.405   12.133   35.018   12.934 -2.613258 17.73457 
1 1 1    3  -22   39 o   28.860   11.927   5.2128   12.830   0.0000   0.0000   5.2128   12.830  ?   ?    28.860   11.927 0.000000 11.92654 
1 1 1    3  -22   40 o   28.548   11.837   5.3296   12.697   0.0000   0.0000   5.3296   12.697  ?   ?    28.548   11.837 0.000000 11.83731 
1 1 1    3  -22   41 o   25.598   10.170   5.6465   8.9174   19.778   12.482  -9.0835   12.744   38.294   12.430   21.867   10.225 16.42698 16.09581 
1 1 1    3  -22   42 o   84.026   7.6211   86.949   14.521   81.720   21.287   91.499   19.857   77.290   12.436   83.646   10.593 -6.356125 16.33602 
1 1 1    3  -22   43 o   21.425   9.3054   0.5415   8.4932   8.4418   14.813  -3.3277   10.366   30.671   12.757   21.401   9.7178 9.270424 16.03705 
1 1 1    3  -22   44 o   16.128   7.7875 -11.4176   8.6839   1.8076   13.061 -21.8970   11.626   25.822   11.368   16.750   8.2772 9.071707 14.06246 
1 1 1    3  -22   45 o   24.740   11.004   0.9196   12.545   0.9196   12.545   0.0000   0.0000   24.740   11.004  ?   ?  0.000000 11.00407 
1 1 1    3  -21    0 o  296.066   11.846  1008.42   80.237  1008.42   80.237   0.0000   0.0000  296.066   11.846  ?   ?  0.000000 11.84579 
1 1 1    3  -21    1 o  433.533   10.914  2159.41  108.380  2123.67  153.778  2194.69  152.771  429.394   15.648  436.571   15.288 -7.177002 21.87688 
1 1 1    3  -21    2 o  574.585   13.727  3794.39  180.807  4061.48  256.324  3529.87  255.081  593.464   18.865  552.981   20.156 40.48352 27.60657 
1 1 1    3  -21    3 o  783.116   18.210  7062.46  326.912  7111.29  463.022  7013.93  461.629  783.560   25.812  778.140   25.914 5.420166 36.57631 
1 1 1    3  -21    4 o  339.464   9.0789  1323.35   70.588  1335.10  100.464  1311.90   99.202  340.644   12.888  337.672   12.839 2.971985 18.19172 
1 1 1    3  -21    5 f  279.505   11.252  898.559   71.951   0.0000   0.0000  898.559   71.951  ?   ?   279.505   11.252 0.000000 11.25224 
1 1 1    3  -21    6 o  333.484   12.634  1279.60   96.414   0.0000   0.0000  1279.60   96.414  ?   ?   333.484   12.634 0.000000 12.63429 
1 1 1    3  -21    7 o  387.938   14.266  1732.82  126.655  1732.82  126.655   0.0000   0.0000  387.938   14.266  ?   ?  0.000000 14.26590 
1 1 1    3  -21    8 o  612.132   14.565  4309.99  204.389  4281.08  289.791  4338.61  288.314  608.625   20.801  612.765   20.554 -4.139893 29.24229 
1 1 1    3  -21    9 o  271.068   7.8695  843.849   48.850  845.292   69.704  842.456   68.481  271.028   11.243  270.589   11.063 0.4389954 15.77342 
1 1 1    3  -21   10 o  356.007   13.259  1459.63  108.019   0.0000   0.0000  1459.63  108.019  ?   ?   356.007   13.259 0.000000 13.25878 
1 1 1    3  -21   11 o  242.583   7.4180  675.920   41.204  657.740   58.820  693.437   57.737  239.017   10.762  245.477   10.283 -6.459244 14.88502 
1 1 1    3  -21   12 o  480.222   11.846  2651.95  130.415  2638.59  185.071  2665.12  183.804  477.913   16.919  480.357   16.717 -2.444092 23.78456 
1 1 1    3  -21   13 o  299.278   11.956  1032.03   81.860  1032.03   81.860   0.0000   0.0000  299.278   11.956  ?   ?  0.000000 11.95572 
1 1 1    3  -21   14 o  297.203   11.924  1018.18   81.076  1018.18   81.076   0.0000   0.0000  297.203   11.924  ?   ?  0.000000 11.92405 
1 1 1    3  -21   15 o  378.048   9.8475  1644.34   85.271  1659.56  121.084  1629.37  120.105  379.081   13.957  375.609   13.973 3.471863 19.74951 
1 1 1    3  -21   16 o  273.611   7.9592  860.747   49.870  861.692   71.021  859.827   70.043  273.325   11.359  273.051   11.214 0.2746582 15.96189 
1 1 1    3  -21   17 o  320.688   8.7865  1183.27   64.534  1194.47   91.677  1172.26   90.857  321.591   12.459  318.582   12.465 3.010040 17.62360 
1 1 1    3  -21   18 o  194.823   9.4604  437.786   42.126   0.0000   0.0000  437.786   42.126  ?   ?   194.823   9.4604 0.000000 9.460412 
1 1 1    3  -21   19 o  320.879   12.465  1190.90   91.520   0.0000   0.0000  1190.90   91.520  ?   ?   320.879   12.465 0.000000 12.46535 
1 1 1    3  -21   20 o   48.116   6.9009   27.143   7.3943   8.7702   11.448   40.294   9.6855   31.630   11.788   58.751   7.3518 -27.12094 13.89271 
1 1 1    3  -21   21 o  192.363   6.7385  425.803   29.670  468.960   42.478  384.692   41.459  201.556   9.2177  182.397   9.9529 19.15907 13.56560 
1 1 1    3  -21   22 o  244.530   7.5130  688.548   42.066  727.791   59.879  650.307   59.109  250.880   10.434  237.027   10.907 13.85237 15.09438 
1 1 1    3  -21   23 o  172.904   6.5209  344.232   25.801  403.077   37.001  288.543   35.996  186.811   8.6636  157.770   10.004 29.04109 13.23393 
1 1 1    3  -21   24 f  145.404   6.2541  243.565   20.798  271.433   29.838  217.231   29.005  153.193   8.5301  136.869   9.2994 16.32341 12.61909 
1 1 1    3  -21   25 o   90.173   6.0800   93.938   12.495  108.205   18.239   81.322   17.152   96.501   8.3260   83.427   9.1164 13.07396 12.34629 
1 1 1    3  -21   26 o  363.024   13.813  1541.85  114.745  1541.85  114.745   0.0000   0.0000  363.024   13.813  ?   ?  0.000000 13.81315 
1 1 1    3  -21   27 o   28.639   8.3852   9.6396   5.8560   0.6503   8.6482   17.251   7.9581   22.892   9.6495   37.871   9.2479 -14.97897 13.36552 
1 1 1    3  -21   28 o   69.641   6.4186   56.330   10.132   64.677   14.993   49.313   13.746   74.235   8.9931   64.564   9.5770 9.670700 13.13753 
1 1 1    3  -21   29 o  166.625   6.6035  320.552   25.174  276.424   34.982  367.948   36.255  153.983   9.9636  178.025   8.9119 -24.04153 13.36765 
1 1 1    3  -21   30 o  116.072   9.3357  157.370   24.632   0.0000   0.0000  157.370   24.632  ?   ?   116.072   9.3357 0.000000 9.335743 
1 1 1    3  -21   32 o  100.840   6.3765  117.902   14.665  110.663   19.791  126.717   21.839   97.129   8.9905  103.919   9.2641 -6.790192 12.90938 
1 1 1    3  -21   33 f   60.439   8.2727   43.257   11.161   62.647   16.302   26.146   15.314   72.468   10.086   46.324   13.559 26.14410 16.89874 
1 1 1    3  -21   34 o   67.476   10.741   55.011   16.058   0.0000   0.0000   55.011   16.058  ?   ?    67.476   10.741 0.000000 10.74052 
1 1 1    3  -21   35 o   95.296   6.5416  106.059   14.204  103.098   20.870  108.613   19.387   92.831   9.9628   95.687   8.9417 -2.856483 13.38700 
1 1 1    3  -21   36 o   72.402   9.9282   63.535   16.045   63.535   16.045   0.0000   0.0000   72.402   9.9282  ?   ?  0.000000 9.928192 
1 1 1    3  -21   37 o  100.942   9.5835  123.027   21.911  123.027   21.911   0.0000   0.0000  100.942   9.5835  ?   ?  0.000000 9.583507 
1 1 1    3  -21   38 o  115.497   6.5710  157.250   17.326  164.079   24.533  150.454   24.473  116.425   9.2684  111.181   9.6989 5.244148 13.41539 
1 1 1    3  -21   39 o  132.022   6.6807  206.441   20.153  206.031   27.916  206.887   29.125  129.834   9.4438  129.740   9.8665 0.9446716E-01 13.65770 
1 1 1    3  -21   40 f   29.398   11.956   6.5586   12.634   0.0000   0.0000   6.5586   12.634  ?   ?    29.398   11.956 0.000000 11.95596 
1 1 1    3  -21   41 o   31.570   10.826   12.257   9.4462   15.669   13.046   8.4981   13.695   35.404   12.678   30.935   12.496 4.468929 17.80129 
1 1 1    3  -21   42 o   35.444   10.913   16.623   9.7358   45.643   15.862  -0.9152   12.332   57.695   12.365   24.682   10.948 33.01302 16.51521 
1 1 1    3  -21   43 o   96.338   7.3327  113.758   16.073  118.686   23.131  109.158   22.349   94.953   10.819   90.902   10.945 4.050705 15.38971 
1 1 1    3  -21   44 o   35.892   11.163   17.798   10.157   19.607   15.124   16.312   13.709   37.171   13.603   34.787   12.912 2.383930 18.75501 
1 1 1    3  -21   45 o   37.066   11.008   19.456   10.033   20.865   14.556   18.181   13.848   37.368   13.390   35.512   13.013 1.856766 18.67160 
1 1 1    3  -21   46 o   54.780   13.394   46.190   16.677   46.190   16.677   0.0000   0.0000   54.780   13.394  ?   ?  0.000000 13.39370 
1 1 1    3  -20    0 o  720.051   16.865  5962.51  278.386  5769.54  394.077  6154.74  393.317  706.628   24.364  730.056   23.532 -23.42822 33.87228 
1 1 1    3  -20    1 o  345.092   13.087  1369.64  103.341  1369.64  103.341   0.0000   0.0000  345.092   13.087  ?   ?  0.000000 13.08657 
1 1 1    3  -20    2 o  367.211   13.672  1551.00  114.889  1551.00  114.889   0.0000   0.0000  367.211   13.672  ?   ?  0.000000 13.67170 
1 1 1    3  -20    3 o  804.284   18.662  7443.72  344.081  7390.00  487.252  7497.15  485.958  799.327   26.628  805.179   26.363 -5.851868 37.47064 
1 1 1    3  -20    4 o  774.144   17.973  6894.51  318.958  7100.65  451.768  6689.63  450.386  783.860   25.173  760.638   25.867 23.22241 36.09407 
1 1 1    3  -20    5 o  966.944   22.115 10777.55  490.226 11631.51  694.034  9927.26  692.538  1001.63   30.260  924.373   32.733 77.25537 44.57712 
1 1 1    3  -20    7 o  361.735   13.380  1505.19  110.760   0.0000   0.0000  1505.19  110.760  ?   ?   361.735   13.380 0.000000 13.37960 
1 1 1    3  -20    8 o  412.396   10.479  1953.40   98.992  1924.35  140.634  1981.92  139.368  408.872   15.029  414.992   14.673 -6.120026 21.00405 
1 1 1    3  -20    9 o  931.542   30.579 10084.50  652.130   0.0000   0.0000 10084.50  652.130  ?   ?   931.542   30.579 0.000000 30.57887 
1 1 1    3  -20   10 o  476.005   11.727  2602.39  127.968  2643.29  181.629  2562.07  180.327  478.967   16.567  471.520   16.709 7.446777 23.52960 
1 1 1    3  -20   11 o  307.989   8.5245  1089.38   60.129  1063.50   85.603  1114.59   84.478  303.985   12.309  311.256   11.861 -7.271210 17.09409 
1 1 1    3  -20   12 o  589.430   14.082  3996.46  190.280  4042.37  269.731  3950.98  268.466  591.430   19.923  584.666   20.060 6.764221 28.27204 
1 1 1    3  -20   13 o  176.212   6.4618  356.689   26.059  345.251   37.253  367.647   36.464  173.143   9.4210  178.728   8.9279 -5.584854 12.97934 
1 1 1    3  -20   14 o  346.873   13.183  1386.61  104.635  1386.61  104.635   0.0000   0.0000  346.873   13.183  ?   ?  0.000000 13.18255 
1 1 1    3  -20   15 o  312.670   12.286  1126.67   87.893  1126.67   87.893   0.0000   0.0000  312.670   12.286  ?   ?  0.000000 12.28614 
1 1 1    3  -20   16 o  129.204   5.9830  191.957   17.673  194.487   25.298  189.545   24.699  129.841   8.5468  128.183   8.4526 1.658279 12.02054 
1 1 1    3  -20   17 o  132.561   6.0371  202.080   18.298  221.427   26.278  183.871   25.494  138.583   8.3097  126.181   8.8700 12.40188 12.15433 
1 1 1    3  -20   18 o  336.608   9.0691  1303.69   69.918  1419.15   99.389  1190.56   98.377  350.642   12.384  320.929   13.401 29.71320 18.24698 
1 1 1    3  -20   19 f  648.284   15.445  4865.78  229.534  4740.16  324.918  4990.93  324.304  636.053   22.318  653.071   21.692 -17.01776 31.12276 
1 1 1    3  -20   20 o  233.872   10.324  631.314   55.214   0.0000   0.0000  631.314   55.214  ?   ?   233.872   10.324 0.000000 10.32381 
1 1 1    3  -20   21 o  192.391   6.7033  425.787   29.520  455.434   42.055  396.993   41.446  198.669   9.2594  185.381   9.7872 13.28877 13.47312 
1 1 1    3  -20   22 o   44.255   7.0656   23.071   6.9273   24.449   11.240   22.227   8.7963   45.134   10.972   43.119   9.1805 2.014500 14.30608 
1 1 1    3  -20   23 o   91.507   5.9261   96.597   12.365   86.274   18.256  105.345   16.806   86.007   9.4129   95.372   7.7536 -9.364502 12.19513 
1 1 1    3  -20   24 o  311.021   8.6542  1115.74   61.644  1112.74   87.290  1118.72   87.067  309.615   12.323  310.467   12.257 -0.8523254 17.38078 
1 1 1    3  -20   25 o  195.403   6.8147  439.859   30.480  484.680   43.395  396.218   42.820  204.702   9.2714  184.868   10.143 19.83424 13.74172 
1 1 1    3  -20   26 o   96.088   5.9709  106.583   13.087  104.383   19.173  108.503   17.908   94.668   8.9406   96.660   8.1579 -1.991638 12.10308 
1 1 1    3  -20   27 o  283.688   11.675  936.771   75.767  936.771   75.767   0.0000   0.0000  283.688   11.675  ?   ?  0.000000 11.67533 
1 1 1    3  -20   28 o  202.421   6.9425  472.719   32.168  496.982   45.687  448.865   45.301  206.937   9.6573  196.529   10.089 10.40715 13.96578 
1 1 1    3  -20   29 o  294.514   8.4210  1003.48   56.797  1094.93   80.513  912.892   80.133  306.450   11.481  279.317   12.547 27.13297 17.00675 
1 1 1    3  -20   30 o  161.423   6.4913  300.830   23.972  276.095   33.570  326.570   34.244  153.981   9.5571  167.671   8.9413 -13.69002 13.08759 
1 1 1    3  -20   32 o   96.707   9.1238  109.614   19.988   0.0000   0.0000  109.614   19.988  ?   ?    96.707   9.1238 0.000000 9.123815 
1 1 1    3  -20   33 o  109.004   9.0331  139.293   22.370   0.0000   0.0000  139.293   22.370  ?   ?   109.004   9.0331 0.000000 9.033104 
1 1 1    3  -20   34 f  166.692   6.6957  322.364   25.534  332.028   35.869  312.435   36.358  168.231   9.3374  162.997   9.7751 5.233902 13.51809 
1 1 1    3  -20   35 o  130.977   6.5381  199.558   19.569  197.995   27.826  201.088   27.526  129.441   9.4424  130.528   9.2589 -1.086960 13.22451 
1 1 1    3  -20   36 o  155.826   6.6999  283.353   23.878  315.152   33.908  252.072   33.630  163.148   9.1021  145.281   10.162 17.86722 13.64215 
1 1 1    3  -20   37 o   37.859   12.599   17.055   12.791   17.055   12.791   0.0000   0.0000   37.859   12.599  ?   ?  0.000000 12.59860 
1 1 1    3  -20   38 o   95.598   9.6497  110.862   20.858  110.862   20.858   0.0000   0.0000   95.598   9.6497  ?   ?  0.000000 9.649710 
1 1 1    3  -20   39 o  109.301   10.414  147.315   25.779  147.315   25.779   0.0000   0.0000  109.301   10.414  ?   ?  0.000000 10.41386 
1 1 1    3  -20   40 o   88.745   7.1137   94.179   14.351   79.143   20.121  109.748   20.475   78.762   11.482   94.296   9.6057 -15.53436 14.96984 
1 1 1    3  -20   41 o   23.571   10.540  -2.6427   11.668   0.0000   0.0000  -2.6427   11.668  ?   ?    23.571   10.540 0.000000 10.53970 
1 1 1    3  -20   42 o   37.307   11.189   18.451   10.326   10.180   15.673   24.795   13.726   32.827   13.329   42.389   12.940 -9.561787 18.57727 
1 1 1    3  -20   43 o   61.552   8.8316   47.911   12.105   48.338   17.972   47.556   16.378   58.211   13.698   58.669   12.556 -0.4577866 18.58192 
1 1 1    3  -20   44 o   37.645   11.077   19.375   10.198   14.937   15.012   23.179   13.898   34.558   13.352   40.230   13.120 -5.671650 18.71939 
1 1 1    3  -20   45 o   18.892   8.6439  -3.6343   8.4020  -6.7107   12.332  -0.9692   11.478   21.766   10.138   23.325   10.440 -1.559303 14.55272 
1 1 1    3  -20   46 o   26.750   10.473   7.8951   9.3314   12.762   13.528   3.4775   12.889   31.748   12.554   26.287   11.439 5.461712 16.98449 
1 1 1    3  -19    0 o  176.661   6.4055  358.338   25.898  365.283   36.834  351.547   36.421  178.219   9.0452  174.822   9.1193 3.396622 12.84435 
1 1 1    3  -19    1 o  407.514   10.364  1906.65   96.740  1973.06  137.193  1840.98  136.432  414.234   14.469  400.072   14.902 14.16232 20.77093 
1 1 1    3  -19    2 f  287.603   11.590  950.828   76.259  950.828   76.259   0.0000   0.0000  287.603   11.590  ?   ?  0.000000 11.59015 
1 1 1    3  -19    3 o  317.745   12.352  1160.64   89.802  1160.64   89.802   0.0000   0.0000  317.745   12.352  ?   ?  0.000000 12.35192 
1 1 1    3  -19    4 o  720.776   16.856  5970.71  278.525  5841.72  394.512  6098.90  393.277  711.536   24.221  727.164   23.623 -15.62775 33.83403 
1 1 1    3  -19    5 o  878.619   28.860  8928.19  580.501  8928.19  580.501   0.0000   0.0000  878.619   28.860  ?   ?  0.000000 28.85977 
1 1 1    3  -19    6 o  839.722   19.361  8112.06  372.707  8488.17  527.788  7737.92  526.390  857.101   26.895  818.003   28.113 39.09814 38.90548 
1 1 1    3  -19    7 o  321.327   8.7188  1185.26   64.165  1235.78   91.363  1136.10   90.136  327.878   12.176  314.330   12.534 13.54770 17.47454 
1 1 1    3  -19    8 o  371.913   13.652  1590.70  116.199   0.0000   0.0000  1590.70  116.199  ?   ?   371.913   13.652 0.000000 13.65211 
1 1 1    3  -19    9 o  598.964   20.216  4135.60  277.183   0.0000   0.0000  4135.60  277.183  ?   ?   598.964   20.216 0.000000 20.21574 
1 1 1    3  -19   10 o  122.475   5.8776  172.402   16.454  164.147   23.627  180.176   22.929  119.299   8.6989  125.070   8.0396 -5.770882 11.84508 
1 1 1    3  -19   11 o  732.977   17.075  6181.14  286.919  6540.75  406.426  5823.87  405.106  752.364   23.593  709.555   24.944 42.80841 34.33419 
1 1 1    3  -19   12 o  351.947   9.3222  1422.52   75.147  1401.60  106.806  1443.02  105.749  348.992   13.375  354.151   13.048 -5.159454 18.68490 
1 1 1    3  -19   13 o  203.961   6.8313  477.715   31.896  458.794   45.522  495.963   44.704  199.662   9.9770  207.656   9.4154 -7.993179 13.71828 
1 1 1    3  -19   14 o  150.139   6.1273  258.983   21.045  282.231   30.027  236.536   29.505  156.594   8.3950  143.265   9.0296 13.32837 12.32925 
1 1 1    3  -19   15 o  209.068   6.9158  502.049   33.100  498.897   47.175  505.106   46.454  208.181   9.9135  209.494   9.6991 -1.313339 13.86898 
1 1 1    3  -19   16 o  317.984   12.427  1165.04   90.416  1165.04   90.416   0.0000   0.0000  317.984   12.427  ?   ?  0.000000 12.42729 
1 1 1    3  -19   17 o  331.540   8.9775  1263.63   68.169  1223.21   96.719  1303.54   96.096  325.664   12.981  336.280   12.487 -10.61627 18.01216 
1 1 1    3  -19   18 o  312.821   8.6384  1125.17   61.889  1192.56   88.026  1059.30   87.030  321.608   11.960  302.987   12.557 18.62015 17.34156 
1 1 1    3  -19   19 o  191.469   6.7189  421.416   29.446  450.945   42.101  393.140   41.198  197.820   9.3099  184.624   9.7687 13.19579 13.49455 
1 1 1    3  -19   20 o  110.134   5.9656  139.641   15.005  169.703   21.974  113.376   20.540  121.262   7.9487   98.864   9.1672 22.39718 12.13338 
1 1 1    3  -19   21 o  191.881   9.4380  424.783   41.388   0.0000   0.0000  424.783   41.388  ?   ?   191.881   9.4380 0.000000 9.437956 
1 1 1    3  -19   22 o   94.578   5.9008  103.114   12.730   92.792   18.752  111.937   17.337   89.297   9.2963   98.365   7.7511 -9.067764 12.10374 
1 1 1    3  -19   23 o  240.384   7.4270  665.090   40.879  704.757   58.045  626.055   57.581  246.996   10.274  232.669   10.825 14.32640 14.92412 
1 1 1    3  -19   24 o  350.904   9.3866  1420.43   75.441  1476.71  106.885  1364.55  106.496  356.728   13.092  342.734   13.581 13.99420 18.86415 
1 1 1    3  -19   25 o  122.394   6.0596  172.594   16.949  182.155   24.357  163.618   23.601  125.441   8.5207  118.827   8.7246 6.614311 12.19518 
1 1 1    3  -19   26 o  106.268   6.0052  130.242   14.570  128.120   21.005  132.209   20.228  105.024   8.8052  106.771   8.3299 -1.746712 12.12101 
1 1 1    3  -19   27 o  250.856   7.6290  725.884   43.821  764.430   62.068  687.573   61.878  256.699   10.570  243.273   11.125 13.42685 15.34550 
1 1 1    3  -19   28 o   83.839   8.9962   82.146   17.020   82.146   17.020   0.0000   0.0000   83.839   8.9962  ?   ?  0.000000 8.996223 
1 1 1    3  -19   29 o  406.739   10.542  1921.20   98.210  2081.32  138.942  1761.32  138.837  421.003   14.417  386.384   15.707 34.61896 21.32075 
1 1 1    3  -19   30 o  203.098   9.9353  479.622   46.118  479.622   46.118   0.0000   0.0000  203.098   9.9353  ?   ?  0.000000 9.935347 
1 1 1    3  -19   31 o  184.368   6.8167  392.628   28.762  376.302   40.261  409.643   41.102  179.750   9.8077  187.631   9.5874 -7.880692 13.71526 
1 1 1    3  -19   32 o  306.289   12.472  1103.05   87.391   0.0000   0.0000  1103.05   87.391  ?   ?   306.289   12.472 0.000000 12.47229 
1 1 1    3  -19   33 o  182.637   9.8405  389.855   41.049   0.0000   0.0000  389.855   41.049  ?   ?   182.637   9.8405 0.000000 9.840504 
1 1 1    3  -19   34 o  208.167   7.1528  502.605   34.083  433.622   47.736  574.340   48.680  191.838   10.900  221.514   9.6090 -29.67642 14.53042 
1 1 1    3  -19   35 o  158.573   6.6169  291.930   24.001  298.147   34.411  286.040   33.492  159.206   9.4713  155.954   9.4117 3.251526 13.35235 
1 1 1    3  -19   36 o  202.993   7.2132  480.675   33.514  463.933   46.987  498.012   47.814  197.574   10.411  204.854   10.214 -7.280838 14.58445 
1 1 1    3  -19   37 o   46.933   10.081   27.179   10.523   22.092   14.106   33.564   15.802   42.325   13.154   51.393   13.308 -9.067772 18.71168 
1 1 1    3  -19   38 o  105.565   10.663  135.756   25.452  135.756   25.452   0.0000   0.0000  105.565   10.663  ?   ?  0.000000 10.66316 
1 1 1    3  -19   39 o  112.595   10.330  155.159   26.366  155.159   26.366   0.0000   0.0000  112.595   10.330  ?   ?  0.000000 10.32968 
1 1 1    3  -19   40 o   24.227   10.214   1.8942   9.6921   20.175   15.066 -11.0136   12.660   40.072   13.674   21.575   10.122 18.49743 17.01231 
1 1 1    3  -19   41 o   69.567   7.4844   58.530   11.749   61.984   17.207   55.514   16.080   69.522   11.175   65.802   11.051 3.719833 15.71657 
1 1 1    3  -19   42 o   27.385   11.424   4.4410   11.930   0.0000   0.0000   4.4410   11.930  ?   ?    27.385   11.424 0.000000 11.42422 
1 1 1    3  -19   43 f   66.834   7.8829   55.174   11.845   36.144   16.476   75.533   17.042   50.258   13.855   76.827   9.9065 -26.56919 17.03250 
1 1 1    3  -19   44 o   25.533   9.9318   6.3261   8.3486   10.826   11.307   0.9327   12.379   30.718   11.657   25.475   11.146 5.243206 16.12851 
1 1 1    3  -19   45 o   28.025   10.624   8.9751   9.3846   25.147   13.597  -5.7374   12.969   41.485   12.917   22.844   10.556 18.64150 16.68197 
1 1 1    3  -19   46 o   50.450   9.1773   33.676   10.223   32.826   15.606   34.314   13.530   45.975   13.748   48.505   12.185 -2.529167 18.37043 
1 1 1    3  -19   47 o   16.701   7.9312  -7.9474   8.2211  -3.2095   12.056 -12.0653   11.240   22.661   10.363   18.766   9.0097 3.895357 13.73191 
1 1 1    3  -18    0 o   97.616   5.6024  109.610   12.484   92.284   17.760  126.534   17.553   89.269   8.7924  104.787   7.3538 -15.51845 11.46232 
1 1 1    3  -18    1 o   34.522   6.6537   14.130   5.0748   13.772   7.0438   14.517   7.3178   34.036   8.9210   34.931   9.0620 -0.8951912 12.71631 
1 1 1    3  -18    2 o  352.888   9.3135  1429.38   75.279  1407.21  106.830  1451.25  106.094  349.881   13.344  355.343   13.046 -5.462128 18.66148 
1 1 1    3  -18    3 o  456.446   16.102  2396.03  168.227  2396.03  168.227   0.0000   0.0000  456.446   16.102  ?   ?  0.000000 16.10231 
1 1 1    3  -18    4 o  436.719   15.551  2193.18  155.445  2193.18  155.445   0.0000   0.0000  436.719   15.551  ?   ?  0.000000 15.55140 
1 1 1    3  -18    5 o  327.392   8.8451  1230.28   66.324  1174.10   94.318  1285.23   93.283  319.571   12.901  334.428   12.188 -14.85690 17.74770 
1 1 1    3  -18    6 o  516.910   12.548  3066.73  148.693  3030.14  210.891  3102.89  209.682  513.151   17.955  519.316   17.638 -6.165649 25.16932 
1 1 1    3  -18    7 o  1074.05   34.946 13375.98  859.303   0.0000   0.0000 13375.98  859.303  ?   ?   1074.05   34.946 0.000000 34.94647 
1 1 1    3  -18    8 o  949.466   21.790 10377.04  474.273 10484.58  671.376 10269.92  670.074  951.875   30.808  941.993   31.072 9.881042 43.75600 
1 1 1    3  -18    9 o  926.893   30.308  9942.82  643.141   0.0000   0.0000  9942.82  643.141  ?   ?   926.893   30.308 0.000000 30.30829 
1 1 1    3  -18   10 o  1020.23   33.288 12074.82  777.517   0.0000   0.0000 12074.82  777.517  ?   ?   1020.23   33.288 0.000000 33.28842 
1 1 1    3  -18   11 o  584.852   13.939  3928.81  186.883  4107.34  264.908  3751.94  263.683  597.104   19.379  570.534   20.192 26.57092 27.98675 
1 1 1    3  -18   12 o  315.102   8.6337  1139.92   62.307  1142.18   88.650  1137.71   87.592  315.155   12.294  314.546   12.170 0.6081238 17.29899 
1 1 1    3  -18   13 o  541.257   13.091  3365.28  162.435  3231.65  230.221  3497.76  229.218  529.429   19.000  550.957   18.173 -21.52789 26.29144 
1 1 1    3  -18   14 o  388.584   10.026  1734.40   89.239  1739.74  126.684  1729.14  125.727  388.769   14.239  387.589   14.174 1.180573 20.09067 
1 1 1    3  -18   15 o   66.973   6.0402   51.860   9.1740   50.799   13.156   52.864   12.799   65.931   8.9339   67.343   8.4782 -1.412193 12.31642 
1 1 1    3  -18   16 o  349.898   9.3145  1406.63   74.648  1327.56  105.909  1484.69  105.230  339.450   13.638  359.112   12.803 -19.66187 18.70564 
1 1 1    3  -18   17 o  334.109   12.836  1286.15   98.129  1286.15   98.129   0.0000   0.0000  334.109   12.836  ?   ?  0.000000 12.83569 
1 1 1    3  -18   18 o   50.305   10.071   30.118   11.208   30.118   11.208   0.0000   0.0000   50.305   10.071  ?   ?  0.000000 10.07078 
1 1 1    3  -18   19 o  313.056   8.6535  1126.79   62.044  1147.99   88.141  1105.97   87.350  315.516   12.209  309.660   12.330 5.856049 17.35159 
1 1 1    3  -18   20 o  202.887   6.8747  473.154   31.929  482.527   45.545  464.095   44.773  204.601   9.7383  200.643   9.7632 3.957748 13.78965 
1 1 1    3  -18   21 o  283.014   8.1200  921.310   52.628  925.270   74.684  917.404   74.173  283.121   11.531  281.919   11.501 1.202820 16.28607 
1 1 1    3  -18   22 f   94.279   8.1130  102.944   17.364   0.0000   0.0000  102.944   17.364  ?   ?    94.279   8.1130 0.000000 8.112989 
1 1 1    3  -18   23 o  247.337   10.688  706.707   60.458   0.0000   0.0000  706.707   60.458  ?   ?   247.337   10.688 0.000000 10.68794 
1 1 1    3  -18   24 o  442.907   11.177  2266.36  113.391  2405.24  160.542  2128.12  160.177  454.676   15.425  427.243   16.384 27.43347 22.50269 
1 1 1    3  -18   25 o  291.439   8.3027  978.758   55.414  1058.81   78.599  899.640   78.138  302.444   11.357  278.520   12.268 23.92459 16.71752 
1 1 1    3  -18   26 o  189.992   6.7248  415.681   29.244  401.969   41.545  429.147   41.170  186.348   9.7593  192.636   9.3507 -6.288681 13.51590 
1 1 1    3  -18   27 o  228.152   7.2870  599.948   38.064  654.740   54.005  545.857   53.658  237.803   9.9283  216.883   10.826 20.91962 14.68954 
1 1 1    3  -18   28 o  252.461   7.6574  735.308   44.266  777.411   62.662  693.369   62.541  258.843   10.583  244.247   11.199 14.59540 15.40825 
1 1 1    3  -18   29 o  264.672   11.209  814.933   67.855  814.933   67.855   0.0000   0.0000  264.672   11.209  ?   ?  0.000000 11.20884 
1 1 1    3  -18   30 o   57.697   10.545   39.808   13.434   39.808   13.434   0.0000   0.0000   57.697   10.545  ?   ?  0.000000 10.54512 
1 1 1    3  -18   31 o   68.449   8.9353   55.134   13.686   0.0000   0.0000   55.134   13.686  ?   ?    68.449   8.9353 0.000000 8.935258 
1 1 1    3  -18   32 o  170.162   6.6079  334.449   25.728  311.389   36.260  357.828   36.510  163.449   9.7210  175.424   9.1099 -11.97517 13.32247 
1 1 1    3  -18   33 o   52.423   12.303   33.512   14.529   0.0000   0.0000   33.512   14.529  ?   ?    52.423   12.303 0.000000 12.30257 
1 1 1    3  -18   34 o  104.806   9.4255  128.983   22.404   0.0000   0.0000  128.983   22.404  ?   ?   104.806   9.4255 0.000000 9.425542 
1 1 1    3  -18   35 o  219.309   7.3571  558.624   36.936  473.248   51.456  649.369   53.050  200.061   11.265  235.262   9.8582 -35.20056 14.96949 
1 1 1    3  -18   36 o  209.368   7.2863  510.499   34.918  521.224   48.982  499.415   49.792  209.980   10.206  205.274   10.617 4.705215 14.72714 
1 1 1    3  -18   37 o  137.240   6.6824  219.768   20.961  216.645   29.115  223.128   30.201  135.073   9.4624  136.978   9.6802 -1.905182 13.53671 
1 1 1    3  -18   38 o   77.034   8.0446   70.590   13.997   81.960   20.812   61.200   18.914   81.656   11.431   70.033   12.226 11.62289 16.73705 
1 1 1    3  -18   39 f   85.524   7.5658   86.938   14.681   96.660   21.572   78.551   20.036   88.631   10.843   79.556   11.304 9.075005 15.66340 
1 1 1    3  -18   40 o   60.202   13.479   47.628   18.138   47.628   18.138   0.0000   0.0000   60.202   13.479  ?   ?  0.000000 13.47865 
1 1 1    3  -18   41 f  109.806   6.7994  143.357   17.032  128.459   25.216  155.857   23.097  100.997   11.072  113.026   8.9880 -12.02850 14.26096 
1 1 1    3  -18   42 o   29.795   10.797   10.025   9.4966  -1.2338   14.554   18.373   12.532   26.877   11.909   37.672   12.468 -10.79528 17.24195 
1 1 1    3  -18   43 o   57.378   12.559   44.841   16.060   0.0000   0.0000   44.841   16.060  ?   ?    57.378   12.559 0.000000 12.55897 
1 1 1    3  -18   44 o   26.470   10.378   6.6220   9.1745   11.949   13.707   2.2991   12.348   32.711   12.725   26.265   11.313 6.446239 17.02718 
1 1 1    3  -18   45 o   60.407   8.7537   46.518   11.769   68.727   16.776   24.995   16.515   72.183   10.441   41.276   14.308 30.90656 17.71223 
1 1 1    3  -18   46 o   36.009   10.889   18.001   9.7507   18.630   14.044   17.416   13.548   36.207   13.129   35.320   12.883 0.8863335 18.39394 
1 1 1    3  -18   47 o   41.078   10.745   23.707   10.232   29.867   14.669   17.868   14.280   44.074   13.362   35.327   13.166 8.746075 18.75816 
1 1 1    3  -17    0 o  586.792   13.986  3952.34  188.144  4142.25  266.257  3762.95  265.894  600.022   19.382  571.753   20.319 28.26935 28.08053 
1 1 1    3  -17    1 o  827.482   19.164  7869.29  363.538  7188.28  514.379  8548.94  513.862  789.102   28.482  861.121   26.061 -72.01880 38.60508 
1 1 1    3  -17    2 o  188.443   6.5439  407.649   28.227  362.362   40.148  451.915   39.693  177.464   9.9079  198.314   8.7525 -20.84990 13.22018 
1 1 1    3  -17    3 o  267.808   11.061  824.209   67.764  824.209   67.764   0.0000   0.0000  267.808   11.061  ?   ?  0.000000 11.06139 
1 1 1    3  -17    4 o  176.110   9.0867  356.657   36.561  356.657   36.561   0.0000   0.0000  176.110   9.0867  ?   ?  0.000000 9.086656 
1 1 1    3  -17    5 o  303.860   11.958  1061.07   83.131  1061.07   83.131   0.0000   0.0000  303.860   11.958  ?   ?  0.000000 11.95750 
1 1 1    3  -17    6 o  503.495   17.353  2915.77  199.994   0.0000   0.0000  2915.77  199.994  ?   ?   503.495   17.353 0.000000 17.35295 
1 1 1    3  -17    7 o  700.849   16.365  5641.75  262.933  5879.91  372.454  5405.16  371.235  714.442   22.770  684.820   23.682 29.62109 32.85313 
1 1 1    3  -17    8 o  378.163   9.7714  1641.52   84.639  1708.64  120.255  1575.63  119.149  385.568   13.627  370.202   14.065 15.36520 19.58345 
1 1 1    3  -17    9 o  427.637   10.753  2099.47  105.332  2116.29  149.511  2082.88  148.420  429.008   15.226  425.604   15.237 3.404694 21.54066 
1 1 1    3  -17   10 o  544.637   18.582  3414.12  231.660   0.0000   0.0000  3414.12  231.660  ?   ?   544.637   18.582 0.000000 18.58154 
1 1 1    3  -17   11 o  341.839   12.855  1343.32  100.561   0.0000   0.0000  1343.32  100.561  ?   ?   341.839   12.855 0.000000 12.85529 
1 1 1    3  -17   12 o  762.250   17.717  6680.38  309.586  6861.84  438.375  6499.83  437.270  770.998   24.835  750.228   25.462 20.77026 35.56771 
1 1 1    3  -17   13 o  686.565   16.144  5418.08  254.090  5217.24  359.824  5617.83  358.854  672.293   23.383  697.842   22.461 -25.54877 32.42289 
1 1 1    3  -17   14 o  403.810   10.331  1872.65   95.557  1769.40  135.527  1974.72  134.753  392.078   15.107  414.329   14.208 -22.25171 20.73838 
1 1 1    3  -17   15 o  373.765   9.7639  1604.40   83.589  1475.03  118.559  1732.28  117.868  357.938   14.479  388.073   13.269 -30.13486 19.63881 
1 1 1    3  -17   16 o  332.751   8.9980  1271.64   68.575  1149.36   97.268  1392.48   96.694  315.936   13.461  347.942   12.141 -32.00592 18.12729 
1 1 1    3  -17   17 o  560.028   13.518  3606.84  173.555  3265.37  245.749  3946.62  245.139  531.399   20.210  584.724   18.310 -53.32526 27.27101 
1 1 1    3  -17   18 o  199.088   9.6758  456.310   44.028  456.310   44.028   0.0000   0.0000  199.088   9.6758  ?   ?  0.000000 9.675848 
1 1 1    3  -17   19 o  700.256   23.564  5707.43  377.726  5707.43  377.726   0.0000   0.0000  700.256   23.564  ?   ?  0.000000 23.56351 
1 1 1    3  -17   20 f  561.377   13.540  3632.42  174.255  3761.94  246.744  3503.55  246.124  569.489   18.926  549.334   19.576 20.15515 27.22875 
1 1 1    3  -17   21 o  338.623   9.1215  1319.16   70.744  1368.17  100.325  1270.69   99.771  344.267   12.734  331.681   13.148 12.58636 18.30337 
1 1 1    3  -17   22 o  509.512   12.486  2994.63  145.835  3186.54  206.478  2803.60  206.005  523.815   17.218  490.865   18.339 32.94937 25.15541 
1 1 1    3  -17   23 o  521.266   18.197  3166.61  217.113   0.0000   0.0000  3166.61  217.113  ?   ?   521.266   18.197 0.000000 18.19678 
1 1 1    3  -17   24 o  171.544   9.0964  339.729   35.644   0.0000   0.0000  339.729   35.644  ?   ?   171.544   9.0964 0.000000 9.096372 
1 1 1    3  -17   25 o  325.490   8.9116  1221.00   66.433  1314.52   94.114  1128.13   93.787  336.940   12.204  311.851   13.148 25.08960 17.93962 
1 1 1    3  -17   26 o  436.484   11.067  2203.25  110.648  2461.80  156.636  1945.73  156.325  459.772   14.881  407.824   16.756 51.94791 22.41010 
1 1 1    3  -17   27 o  242.210   7.4974  676.013   41.579  727.979   58.947  624.555   58.658  250.782   10.275  232.071   11.058 18.71085 15.09463 
1 1 1    3  -17   28 o  299.530   12.064  1043.18   82.668  1043.18   82.668   0.0000   0.0000  299.530   12.064  ?   ?  0.000000 12.06395 
1 1 1    3  -17   29 o   24.737   8.5214   6.4070   5.8548   11.455   9.3338   3.1325   7.5176   32.313   10.762   23.330   9.3154 8.983295 14.23384 
1 1 1    3  -17   30 o  136.276   8.9003  215.569   27.653  215.569   27.653   0.0000   0.0000  136.276   8.9003  ?   ?  0.000000 8.900295 
1 1 1    3  -17   31 o  159.785   9.1874  296.472   33.512  296.472   33.512   0.0000   0.0000  159.785   9.1874  ?   ?  0.000000 9.187449 
1 1 1    3  -17   32 o   41.842   7.9186   20.886   7.3174   25.825   11.205   17.214   9.6624   46.210   10.776   37.947   10.666 8.263973 15.16220 
1 1 1    3  -17   33 o   94.659   9.6229  105.155   20.592   0.0000   0.0000  105.155   20.592  ?   ?    94.659   9.6229 0.000000 9.622893 
1 1 1    3  -17   34 o  127.860   9.2818  191.050   27.021   0.0000   0.0000  191.050   27.021  ?   ?   127.860   9.2818 0.000000 9.281837 
1 1 1    3  -17   35 f  218.528   10.617  561.122   53.029   0.0000   0.0000  561.122   53.029  ?   ?   218.528   10.617 0.000000 10.61711 
1 1 1    3  -17   36 o   44.290   9.1764   23.763   9.0105   28.823   11.207   14.512   15.153   48.625   10.370   37.625   13.639 10.99996 17.13362 
1 1 1    3  -17   37 o  104.561   7.1746  127.889   17.093  124.196   24.952  131.156   23.464  101.728   10.868  104.972   9.8662 -3.244095 14.67807 
1 1 1    3  -17   38 o   33.588   10.778   13.327   9.4019  -2.2472   16.298   21.095   11.510   28.997   12.735   41.220   11.661 -12.22232 17.26746 
1 1 1    3  -17   39 o  120.686   6.8724  171.170   18.935  173.608   27.322  168.917   26.265  119.903   10.032  118.421   9.7616 1.481964 13.99746 
1 1 1    3  -17   40 o   60.098   9.0332   44.116   12.060   64.396   17.966   27.482   16.272   71.733   11.299   45.989   14.099 25.74400 18.06753 
1 1 1    3  -17   41 o   27.937   12.095   0.7948   14.257   0.7948   14.257   0.0000   0.0000   27.937   12.095  ?   ?  0.000000 12.09522 
1 1 1    3  -17   42 o   54.820   9.3439   37.650   11.322   28.335   16.897   45.239   15.252   45.566   14.430   58.904   11.708 -13.33812 18.58224 
1 1 1    3  -17   43 o   25.140   10.200   4.5274   9.1699   6.5993   14.337   3.0931   11.929   30.331   12.578   26.627   11.284 3.703129 16.89744 
1 1 1    3  -17   44 o   46.933   13.077   30.829   14.591   0.0000   0.0000   30.829   14.591  ?   ?    46.933   13.077 0.000000 13.07678 
1 1 1    3  -17   45 o   30.692   10.304   11.957   8.5542   10.720   11.495   13.492   12.806   30.726   11.731   33.203   12.448 -2.477594 17.10535 
1 1 1    3  -17   46 o   68.699   8.1025   59.593   12.515   82.684   17.750   36.763   17.649   79.255   9.9909   48.654   14.636 30.60145 17.72108 
1 1 1    3  -17   47 f   35.510   10.868   17.609   9.6733   1.7861   14.053   31.855   13.335   26.483   11.720   46.660   12.296 -20.17683 16.98692 
1 1 1    3  -16    0 o  121.553   5.7277  169.770   15.916  180.411   22.570  159.243   22.447  125.182   7.9050  117.542   8.3856 7.640350 11.52426 
1 1 1    3  -16    1 o  467.308   11.536  2505.33  123.581  2399.81  174.966  2610.37  174.574  456.832   16.735  476.541   16.003 -19.70853 23.15512 
1 1 1    3  -16    2 o  210.969   9.7548  511.576   47.050  511.576   47.050   0.0000   0.0000  210.969   9.7548  ?   ?  0.000000 9.754817 
1 1 1    3  -16    3 o  465.554   11.473  2486.55  122.445  2565.85  173.567  2407.99  172.763  472.446   16.049  457.626   16.495 14.81940 23.01422 
1 1 1    3  -16    4 o  550.813   13.253  3481.77  167.343  3279.91  237.081  3682.20  236.239  533.891   19.403  565.850   18.236 -31.95862 26.62722 
1 1 1    3  -16    6 o  158.375   8.7653  288.536   31.700  288.536   31.700   0.0000   0.0000  158.375   8.7653  ?   ?  0.000000 8.765334 
1 1 1    3  -16    7 o  277.848   11.305  887.141   71.857  887.141   71.857   0.0000   0.0000  277.848   11.305  ?   ?  0.000000 11.30493 
1 1 1    3  -16    8 o  239.211   7.2837  656.750   39.896  678.500   56.866  635.667   55.987  242.992   10.231  235.172   10.411 7.819794 14.59669 
1 1 1    3  -16    9 o  451.243   11.207  2336.13  115.930  2323.80  164.445  2348.32  163.460  449.550   15.982  451.934   15.802 -2.384460 22.47497 
1 1 1    3  -16   10 o  754.294   17.544  6537.15  303.366  6562.23  429.557  6512.20  428.494  754.428   24.871  751.537   24.906 2.890686 35.19754 
1 1 1    3  -16   11 o  375.119   13.746  1617.54  118.007   0.0000   0.0000  1617.54  118.007  ?   ?   375.119   13.746 0.000000 13.74596 
1 1 1    3  -16   12 o  531.583   18.208  3252.06  221.562   0.0000   0.0000  3252.06  221.562  ?   ?   531.583   18.208 0.000000 18.20816 
1 1 1    3  -16   13 o  208.973   6.8681  501.311   32.857  521.726   46.827  481.512   46.116  213.040   9.6129  204.631   9.8596 8.408661 13.77027 
1 1 1    3  -16   14 o  402.820   10.278  1863.11   94.839  1928.85  134.574  1798.25  133.674  409.540   14.356  395.375   14.774 14.16486 20.60041 
1 1 1    3  -16   15 o  176.250   6.4503  356.707   26.018  365.318   37.096  348.370   36.501  178.210   9.1106  174.011   9.1826 4.198792 12.93530 
1 1 1    3  -16   16 o  860.055   19.884  8521.28  392.035  8580.43  554.834  8462.30  554.010  860.419   28.167  854.417   28.324 6.001892 39.94498 
1 1 1    3  -16   17 f  433.372   10.924  2157.91  108.442  2033.41  153.653  2281.46  153.070  420.095   15.984  445.147   15.021 -25.05188 21.93476 
1 1 1    3  -16   18 o  214.427   6.9932  528.036   34.330  497.338   48.700  558.357   48.400  207.856   10.252  220.322   9.6059 -12.46526 14.04910 
1 1 1    3  -16   19 o  177.521   9.2254  362.851   37.415  362.851   37.415   0.0000   0.0000  177.521   9.2254  ?   ?  0.000000 9.225371 
1 1 1    3  -16   20 o  271.239   11.298  847.520   70.098  847.520   70.098   0.0000   0.0000  271.239   11.298  ?   ?  0.000000 11.29804 
1 1 1    3  -16   21 o  587.614   14.098  3981.96  189.915  4059.88  268.824  3904.33  268.337  591.250   19.862  579.661   20.224 11.58893 28.34624 
1 1 1    3  -16   22 o  293.336   8.3097  989.524   55.823  999.648   79.186  979.523   78.707  294.352   11.759  291.361   11.808 2.990875 16.66431 
1 1 1    3  -16   23 o  171.948   6.4739  339.966   25.473  367.777   36.469  313.470   35.596  178.606   8.9352  164.796   9.4621 13.81055 13.01421 
1 1 1    3  -16   24 o  460.949   16.410  2470.00  173.133   0.0000   0.0000  2470.00  173.133  ?   ?   460.949   16.410 0.000000 16.41042 
1 1 1    3  -16   25 o  333.505   12.855  1288.20   98.099   0.0000   0.0000  1288.20   98.099  ?   ?   333.505   12.855 0.000000 12.85516 
1 1 1    3  -16   26 o  147.778   6.2391  251.357   21.089  253.035   30.088  249.736   29.567  147.955   8.9122  146.997   8.8146 0.9576874 12.53491 
1 1 1    3  -16   27 o  326.284   12.722  1236.03   94.978  1236.03   94.978   0.0000   0.0000  326.284   12.722  ?   ?  0.000000 12.72213 
1 1 1    3  -16   28 o  180.656   6.5729  375.878   27.176  386.149   38.509  365.689   38.357  182.693   9.2247  177.734   9.4478 4.959076 13.20440 
1 1 1    3  -16   29 o  239.784   7.4479  662.987   40.891  687.540   57.850  638.470   57.807  243.509   10.387  234.538   10.780 8.970932 14.97007 
1 1 1    3  -16   30 o   69.711   8.4122   56.895   13.172   0.0000   0.0000   56.895   13.172  ?   ?    69.711   8.4122 0.000000 8.412165 
1 1 1    3  -16   31 o  112.931   8.5573  148.184   21.989  148.184   21.989   0.0000   0.0000  112.931   8.5573  ?   ?  0.000000 8.557301 
1 1 1    3  -16   32 o   99.758   8.8348  116.030   19.996  116.030   19.996   0.0000   0.0000   99.758   8.8348  ?   ?  0.000000 8.834804 
1 1 1    3  -16   33 o   24.818   8.4478   6.5807   5.7499  -0.6630   9.2210   11.189   7.3550   22.755   9.7885   31.006   9.4738 -8.251696 13.62232 
1 1 1    3  -16   34 f  132.717   6.3779  203.633   19.348  201.296   26.878  206.145   27.873  131.403   8.9764  132.927   9.2038 -1.523529 12.85631 
1 1 1    3  -16   35 o   76.220   11.258   69.495   19.080   0.0000   0.0000   69.495   19.080  ?   ?    76.220   11.258 0.000000 11.25833 
1 1 1    3  -16   36 o  180.764   10.009  383.968   41.314   0.0000   0.0000  383.968   41.314  ?   ?   180.764   10.009 0.000000 10.00878 
1 1 1    3  -16   37 o  120.031   6.7125  167.715   18.397  161.957   25.691  173.775   26.355  116.988   9.6658  121.247   9.5593 -4.259193 13.59442 
1 1 1    3  -16   38 o  109.633   6.8759  140.584   17.194  144.924   25.689  137.062   23.142  109.976   10.310  107.276   9.5086 2.700363 14.02503 
1 1 1    3  -16   39 o   62.078   9.0057   46.536   12.442   73.480   18.714   25.190   16.657   77.521   10.825   44.940   14.338 32.58149 17.96609 
1 1 1    3  -16   40 o   32.545   10.661   12.570   9.1709   14.194   12.872   10.895   13.070   35.450   12.604   33.187   12.547 2.263493 17.78458 
1 1 1    3  -16   41 o   51.734   9.8528   33.415   11.259   36.347   16.816   31.032   15.157   52.346   13.814   48.594   13.246 3.751617 19.13880 
1 1 1    3  -16   42 o   61.256   13.087   49.787   17.819   49.787   17.819   0.0000   0.0000   61.256   13.087  ?   ?  0.000000 13.08675 
1 1 1    3  -16   43 o   35.290   10.997   15.990   9.8520   15.836   14.894   16.110   13.136   36.346   13.465   36.007   12.740 0.3389435 18.53625 
1 1 1    3  -16   44 f   16.375   7.7141  -7.1868   7.4881 -32.7173   11.346   12.515   9.9670   14.714   7.4058   31.898   11.112 -17.18400 13.35338 
1 1 1    3  -16   45 o   38.487   12.932   20.190   13.473   0.0000   0.0000   20.190   13.473  ?   ?    38.487   12.932 0.000000 12.93236 
1 1 1    3  -16   46 o   44.681   10.391   26.901   10.442   44.004   15.120   11.308   14.438   56.133   12.106   32.102   12.878 24.03080 17.67521 
1 1 1    3  -16   47 o   81.567   11.059   90.757   20.147   90.757   20.147   0.0000   0.0000   81.567   11.059  ?   ?  0.000000 11.05937 
1 1 1    3  -16   48 o   24.596   9.9731   5.3112   8.7603   0.4514   12.541   9.9424   12.242   24.784   11.014   29.755   11.885 -4.971539 16.20413 
1 1 1    3  -15    0 o  486.437   11.917  2714.80  132.887  2686.38  187.923  2743.22  187.939  483.349   16.986  488.458   16.809 -5.109131 23.89701 
1 1 1    3  -15    1 o  567.936   19.296  3710.88  250.866  3710.88  250.866   0.0000   0.0000  567.936   19.296  ?   ?  0.000000 19.29629 
1 1 1    3  -15    2 o  217.999   6.9472  545.461   34.674  512.661   49.201  577.827   48.874  211.163   10.194  224.252   9.5287 -13.08827 13.95392 
1 1 1    3  -15    3 o  398.659   10.155  1824.19   92.734  1899.70  131.497  1749.48  130.798  406.576   14.130  390.109   14.652 16.46613 20.35486 
1 1 1    3  -15    4 o  524.758   17.972  3167.27  215.878   0.0000   0.0000  3167.27  215.878  ?   ?   524.758   17.972 0.000000 17.97176 
1 1 1    3  -15    5 o  254.344   7.5155  742.442   43.773  746.264   62.262  738.707   61.551  254.833   10.682  253.542   10.613 1.291748 15.05779 
1 1 1    3  -15    6 o  646.128   15.215  4793.06  225.368  4855.15  319.183  4731.34  318.256  649.426   21.469  641.054   21.687 8.371460 30.51650 
1 1 1    3  -15    7 o  640.828   21.488  4727.47  315.227  4727.47  315.227   0.0000   0.0000  640.828   21.488  ?   ?  0.000000 21.48803 
1 1 1    3  -15    8 o  305.854   11.993  1074.98   83.928  1074.98   83.928   0.0000   0.0000  305.854   11.993  ?   ?  0.000000 11.99324 
1 1 1    3  -15    9 o  549.176   13.215  3461.20  166.366  3344.25  235.752  3577.21  234.806  539.122   19.105  557.683   18.391 -18.56067 26.51911 
1 1 1    3  -15   10 o  530.154   12.808  3225.41  155.665  3229.53  220.613  3221.33  219.678  529.865   18.189  529.197   18.135 0.6685181 25.68489 
1 1 1    3  -15   11 o  158.376   6.1433  288.021   22.262  296.945   31.719  279.357   31.253  160.678   8.6429  155.823   8.7847 4.854813 12.32360 
1 1 1    3  -15   12 o  494.287   17.113  2810.20  193.622   0.0000   0.0000  2810.20  193.622  ?   ?   494.287   17.113 0.000000 17.11325 
1 1 1    3  -15   13 o  1086.63   35.348 13688.53  879.347   0.0000   0.0000 13688.53  879.347  ?   ?   1086.63   35.348 0.000000 35.34753 
1 1 1    3  -15   14 o  496.892   12.148  2833.78  138.383  2820.91  196.080  2846.55  195.328  495.128   17.302  497.392   17.156 -2.264099 24.36538 
1 1 1    3  -15   15 o  211.598   6.9068  513.993   33.458  546.999   47.697  482.017   46.946  218.147   9.5609  204.722   10.034 13.42525 13.85951 
1 1 1    3  -15   16 o  371.034   9.6785  1580.66   82.253  1622.86  116.708  1539.01  115.942  375.652   13.575  365.779   13.852 9.872498 19.39449 
1 1 1    3  -15   17 o  437.185   10.997  2195.48  110.130  2042.51  156.020  2347.39  155.475  421.134   16.191  451.655   15.037 -30.52145 22.09655 
1 1 1    3  -15   18 o  253.397   7.6021  737.273   44.110  713.665   62.627  760.515   62.139  249.062   10.996  257.158   10.563 -8.095871 15.24743 
1 1 1    3  -15   19 o  339.109   9.1041  1320.98   70.711  1330.79  100.247  1311.28   99.754  339.995   12.885  337.486   12.917 2.508545 18.24522 
1 1 1    3  -15   20 o  229.605   10.336  606.899   54.264  606.899   54.264   0.0000   0.0000  229.605   10.336  ?   ?  0.000000 10.33577 
1 1 1    3  -15   21 o  289.681   11.703  966.890   77.558  966.890   77.558   0.0000   0.0000  289.681   11.703  ?   ?  0.000000 11.70320 
1 1 1    3  -15   22 o  259.085   7.7261  771.536   45.837  818.729   65.103  725.145   64.547  266.570   10.675  250.772   11.257 15.79797 15.51351 
1 1 1    3  -15   23 o  197.855   6.8051  450.010   30.820  462.657   43.845  437.657   43.331  200.338   9.5745  194.819   9.7331 5.519302 13.65298 
1 1 1    3  -15   24 o  414.267   10.581  1977.92  100.401  2204.85  142.206  1752.38  141.772  436.451   14.232  388.552   15.950 47.89926 21.37655 
1 1 1    3  -15   25 o  426.697   15.427  2114.35  150.650   0.0000   0.0000  2114.35  150.650  ?   ?   426.697   15.427 0.000000 15.42650 
1 1 1    3  -15   27 o  221.796   7.1588  566.292   36.352  580.337   51.580  552.432   51.239  224.066   10.067  218.567   10.255 5.499222 14.37062 
1 1 1    3  -15   28 o  263.704   7.8424  801.420   47.357  869.712   67.050  733.443   66.896  274.092   10.691  251.436   11.637 22.65657 15.80291 
1 1 1    3  -15   29 o  116.354   8.4659  156.930   22.427   0.0000   0.0000  156.930   22.427  ?   ?   116.354   8.4659 0.000000 8.465872 
1 1 1    3  -15   30 f  269.424   7.9576  837.733   49.095  894.281   69.454  781.258   69.408  277.546   10.937  259.142   11.714 18.40335 16.02622 
1 1 1    3  -15   31 o  341.684   9.2539  1351.13   72.418  1404.78  102.333  1297.31  102.497  346.855   12.892  333.033   13.453 13.82178 18.63304 
1 1 1    3  -15   32 f  447.636   16.310  2369.06  167.091  2369.06  167.091   0.0000   0.0000  447.636   16.310  ?   ?  0.000000 16.31000 
1 1 1    3  -15   33 o  322.548   12.746  1219.13   94.060  1219.13   94.060   0.0000   0.0000  322.548   12.746  ?   ?  0.000000 12.74580 
1 1 1    3  -15   34 o   70.448   6.4591   57.705   10.315   72.048   14.943   44.648   14.258   78.434   8.4433   61.082   10.564 17.35257 13.52376 
1 1 1    3  -15   35 o  127.684   6.6703  188.753   19.457  194.479   27.299  182.840   27.738  129.015   9.2923  124.951   9.7611 4.063454 13.47688 
1 1 1    3  -15   36 o  162.093   9.7789  308.019   36.168   0.0000   0.0000  308.019   36.168  ?   ?   162.093   9.7789 0.000000 9.778909 
1 1 1    3  -15   37 o   51.354   13.394   32.733   15.929   0.0000   0.0000   32.733   15.929  ?   ?    51.354   13.394 0.000000 13.39350 
1 1 1    3  -15   38 o   64.820   8.0823   49.864   11.750   45.139   16.224   55.076   17.039   60.396   12.139   67.099   11.490 -6.702370 16.71521 
1 1 1    3  -15   39 o   38.456   11.146   18.210   10.394   8.1008   16.034   25.538   13.651   33.775   13.564   45.099   12.679 -11.32346 18.56696 
1 1 1    3  -15   40 o  165.056   6.9396  320.003   26.199  319.280   37.174  320.716   36.931  162.769   10.011  163.209   9.9174 -0.4402466 14.09157 
1 1 1    3  -15   41 o   28.174   10.775   7.2901   9.7084   12.296   14.979   3.6645   12.748   35.032   13.388   28.311   11.810 6.720945 17.85261 
1 1 1    3  -15   42 o   31.368   10.811   11.500   9.4240 -14.1042   14.440   30.498   12.438   22.437   10.613   48.623   11.364 -26.18614 15.54902 
1 1 1    3  -15   43 o   69.353   12.035   62.745   18.441   62.745   18.441   0.0000   0.0000   69.353   12.035  ?   ?  0.000000 12.03529 
1 1 1    3  -15   44 o   76.357   7.4830   70.909   12.931   79.122   18.469   63.013   18.109   78.618   10.511   69.091   11.861 9.527603 15.84772 
1 1 1    3  -15   45 o   49.366   9.5166   31.327   10.379   23.735   14.906   38.472   14.462   41.358   13.594   53.191   12.130 -11.83297 18.21874 
1 1 1    3  -15   46 o   76.178   11.077   77.189   18.778   0.0000   0.0000   77.189   18.778  ?   ?    76.178   11.077 0.000000 11.07717 
1 1 1    3  -15   47 o   44.743   10.366   27.191   10.424   32.597   14.878   21.979   14.608   46.883   13.256   38.827   13.456 8.056213 18.88873 
1 1 1    3  -15   48 o   54.758   12.976   44.200   16.038   0.0000   0.0000   44.200   16.038  ?   ?    54.758   12.976 0.000000 12.97594 
1 1 1    3  -14    1 o  392.166   10.045  1765.40   90.233  1760.67  127.663  1770.11  127.554  391.351   14.254  392.404   14.203 -1.053467 20.12186 
1 1 1    3  -14    2 o  548.010   13.164  3447.18  165.372  3547.60  234.041  3347.03  233.702  555.256   18.412  539.253   18.934 16.00299 26.41022 
1 1 1    3  -14    3 o  544.450   18.563  3411.36  231.346   0.0000   0.0000  3411.36  231.346  ?   ?   544.450   18.563 0.000000 18.56264 
1 1 1    3  -14    4 o  843.481   19.462  8180.56  376.320  8246.89  532.565  8114.40  531.831  845.131   27.525  838.265   27.713 6.865173 39.05976 
1 1 1    3  -14    5 o  569.233   13.609  3719.69  177.589  3685.72  251.534  3753.45  250.765  565.855   19.419  571.065   19.182 -5.210510 27.29600 
1 1 1    3  -14    6 o   91.737   5.4775   96.829   11.467  105.709   16.413   88.363   16.026   95.715   7.5412   87.405   8.0901 8.309898 11.05979 
1 1 1    3  -14    7 o  438.817   10.919  2209.19  109.838  2344.41  155.772  2075.49  154.900  451.609   15.067  424.814   15.934 26.79514 21.92982 
1 1 1    3  -14    8 o  575.854   19.546  3816.01  257.656  3816.01  257.656   0.0000   0.0000  575.854   19.546  ?   ?  0.000000 19.54604 
1 1 1    3  -14    9 o  283.764   11.433  925.321   74.220  925.321   74.220   0.0000   0.0000  283.764   11.433  ?   ?  0.000000 11.43292 
1 1 1    3  -14   10 o  316.990   8.6281  1153.21   62.640  1161.49   89.000  1145.08   88.179  317.925   12.234  315.670   12.208 2.255493 17.28350 
1 1 1    3  -14   11 o  168.951   6.2707  327.724   24.245  309.794   34.496  345.228   34.083  164.093   9.2070  173.289   8.6066 -9.195633 12.60332 
1 1 1    3  -14   12 o  520.542   12.618  3109.45  150.571  3094.96  213.340  3123.84  212.540  518.711   17.968  521.144   17.817 -2.432373 25.30385 
1 1 1    3  -14   13 o  645.803   15.248  4788.90  225.746  4650.50  319.627  4926.67  318.881  635.423   21.975  654.135   21.293 -18.71191 30.59929 
1 1 1    3  -14   14 o  682.145   22.720  5361.77  354.800   0.0000   0.0000  5361.77  354.800  ?   ?   682.145   22.720 0.000000 22.72033 
1 1 1    3  -14   15 o  604.507   20.390  4208.58  282.167   0.0000   0.0000  4208.58  282.167  ?   ?   604.507   20.390 0.000000 20.39049 
1 1 1    3  -14   16 o  488.831   11.990  2742.75  134.357  2757.92  190.340  2727.69  189.681  489.548   16.986  486.851   17.021 2.697815 24.04697 
1 1 1    3  -14   17 o  847.852   19.631  8274.26  381.553  7908.02  539.915  8639.64  539.281  826.475   28.540  864.277   27.252 -37.80243 39.46150 
1 1 1    3  -14   18 o  544.546   13.129  3406.23  163.897  3604.59  232.119  3209.00  231.453  559.342   18.126  527.560   19.170 31.78210 26.38250 
1 1 1    3  -14   19 o  571.443   13.729  3753.45  179.853  3515.96  254.558  3990.17  254.142  551.818   20.157  588.159   18.873 -36.34094 27.61334 
1 1 1    3  -14   20 o  396.717   10.195  1808.59   92.640  1890.15  131.254  1727.63  130.772  405.096   14.155  387.183   14.760 17.91327 20.45100 
1 1 1    3  -14   21 o  206.215   9.8708  489.614   46.527  489.614   46.527   0.0000   0.0000  206.215   9.8708  ?   ?  0.000000 9.870781 
1 1 1    3  -14   22 o  154.433   9.0168  274.909   31.783  274.909   31.783   0.0000   0.0000  154.433   9.0168  ?   ?  0.000000 9.016846 
1 1 1    3  -14   23 o  588.537   14.124  3996.45  190.560  4187.38  269.632  3805.91  269.355  600.297   19.620  571.880   20.579 28.41663 28.43292 
1 1 1    3  -14   24 o  159.265   6.2986  291.646   22.951  284.908   32.551  298.306   32.366  157.147   9.0743  160.841   8.8115 -3.693420 12.64857 
1 1 1    3  -14   25 o  407.765   10.457  1916.56   97.673  1963.10  138.203  1870.11  138.059  411.583   14.671  401.598   15.022 9.984558 20.99779 
1 1 1    3  -14   27 o  299.804   11.999  1040.59   82.300   0.0000   0.0000  1040.59   82.300  ?   ?   299.804   11.999 0.000000 11.99897 
1 1 1    3  -14   28 o  193.096   9.5778  431.083   42.265   0.0000   0.0000  431.083   42.265  ?   ?   193.096   9.5778 0.000000 9.577824 
1 1 1    3  -14   29 o  126.398   6.0743  184.072   17.549  208.173   25.074  160.929   24.571  134.169   8.1913  117.754   9.1745 16.41409 12.29910 
1 1 1    3  -14   30 o  338.601   9.1848  1324.93   71.229  1381.00  100.700  1268.78  100.765  344.397   12.777  329.852   13.353 14.54572 18.48137 
1 1 1    3  -14   31 o  278.268   8.0953  894.031   51.586  929.115   72.897  858.837   73.011  282.727   11.270  271.642   11.752 11.08557 16.28264 
1 1 1    3  -14   32 o  180.702   6.6785  376.585   27.618  375.656   38.926  377.527   39.191  179.923   9.4708  180.362   9.5122 -0.4390259 13.42305 
1 1 1    3  -14   33 o   28.696   10.702   7.3069   9.4395   7.3069   9.4395   0.0000   0.0000   28.696   10.702  ?   ?  0.000000 10.70213 
1 1 1    3  -14   34 o  238.658   10.668  664.307   58.217  664.307   58.217   0.0000   0.0000  238.658   10.668  ?   ?  0.000000 10.66775 
1 1 1    3  -14   35 o  138.580   6.3587  221.955   20.147  235.138   28.686  209.123   28.302  142.106   8.8495  133.878   9.2790 8.228500 12.82241 
1 1 1    3  -14   36 o   59.605   8.7521   42.142   11.603   27.874   16.065   57.701   16.776   47.895   13.850   69.406   10.903 -21.51019 17.62656 
1 1 1    3  -14   37 o  154.820   9.6893  281.641   34.216   0.0000   0.0000  281.641   34.216  ?   ?   154.820   9.6893 0.000000 9.689271 
1 1 1    3  -14   38 o   73.410   11.102   65.219   18.101   0.0000   0.0000   65.219   18.101  ?   ?    73.410   11.102 0.000000 11.10228 
1 1 1    3  -14   39 o   80.258   6.9640   75.664   12.686   63.624   16.975   90.895   19.093   72.397   10.537   87.081   9.7302 -14.68485 14.34254 
1 1 1    3  -14   40 o  142.462   6.8151  237.912   22.193  237.704   31.696  238.112   31.083  140.695   9.8903  140.951   9.6782 -0.2562714 13.83781 
1 1 1    3  -14   41 o   99.880   7.0315  117.891   15.997  124.992   23.137  111.389   22.142  101.287   10.099   95.470   10.279 5.817627 14.40981 
1 1 1    3  -14   42 o  102.500   6.9922  124.672   16.331  139.083   23.442  111.081   22.766  106.665   9.6924   94.615   10.682 12.05001 14.42423 
1 1 1    3  -14   43 o   35.241   12.585   14.795   12.846   0.0000   0.0000   14.795   12.846  ?   ?    35.241   12.585 0.000000 12.58494 
1 1 1    3  -14   44 o   59.896   12.264   47.785   16.272   47.785   16.272   0.0000   0.0000   59.896   12.264  ?   ?  0.000000 12.26421 
1 1 1    3  -14   45 o   58.899   8.4922   43.271   11.135   41.845   15.900   44.644   15.600   55.223   12.808   57.518   12.209 -2.295128 17.69530 
1 1 1    3  -14   46 o   53.743   13.047   40.673   15.911   40.673   15.911   0.0000   0.0000   53.743   13.047  ?   ?  0.000000 13.04709 
1 1 1    3  -14   47 o   58.911   13.406   50.483   17.696   0.0000   0.0000   50.483   17.696  ?   ?    58.911   13.406 0.000000 13.40593 
1 1 1    3  -14   48 o   25.542   10.108   6.4093   8.7750  -1.7596   12.831   13.586   12.027   24.187   10.914   32.368   12.079 -8.181499 16.27887 
1 1 1    3  -13    0 o  553.126   13.300  3512.84  168.652  3666.93  238.268  3358.12  238.752  564.386   18.441  539.956   19.319 24.43042 26.70742 
1 1 1    3  -13    1 o  581.951   19.721  3901.54  262.712   0.0000   0.0000  3901.54  262.712  ?   ?   581.951   19.721 0.000000 19.72074 
1 1 1    3  -13    2 o  402.681   14.510  1865.10  133.723   0.0000   0.0000  1865.10  133.723  ?   ?   402.681   14.510 0.000000 14.50963 
1 1 1    3  -13    3 o  489.412   11.959  2749.62  134.173  2744.58  189.963  2754.64  189.536  488.295   16.996  489.199   16.926 -0.9036865 23.98689 
1 1 1    3  -13    4 o  454.803   11.257  2374.06  117.367  2358.13  166.243  2389.90  165.723  452.682   16.045  455.743   15.887 -3.060516 22.57925 
1 1 1    3  -13    5 o  287.185   8.0768  946.732   53.121  909.768   75.419  983.125   74.835  281.287   11.722  292.466   11.182 -11.17896 16.19986 
1 1 1    3  -13    6 o  906.748   20.851  9464.59  433.434  9556.62  613.358  9372.79  612.579  908.744   29.481  899.878   29.736 8.866028 41.87312 
1 1 1    3  -13    7 o  716.439   16.745  5898.75  275.019  5681.10  389.316  6115.55  388.557  701.685   24.239  728.231   23.305 -26.54565 33.62496 
1 1 1    3  -13    8 o  260.117   7.6012  776.598   45.278  808.276   64.387  745.609   63.683  265.208   10.612  254.681   10.933 10.52657 15.23619 
1 1 1    3  -13    9 o  669.717   22.363  5167.53  342.862  5167.53  342.862   0.0000   0.0000  669.717   22.363  ?   ?  0.000000 22.36343 
1 1 1    3  -13   10 o  478.763   16.709  2636.01  183.104  2636.01  183.104   0.0000   0.0000  478.763   16.709  ?   ?  0.000000 16.70878 
1 1 1    3  -13   11 o  244.931   7.3838  688.527   41.412  679.264   58.886  697.591   58.250  243.108   10.591  246.387   10.336 -3.279343 14.79892 
1 1 1    3  -13   12 o  511.213   12.398  2998.77  145.299  3193.85  205.881  2805.20  205.088  527.050   17.062  493.802   18.148 33.24817 24.90924 
1 1 1    3  -13   13 o  205.109   6.7739  482.896   31.807  501.823   45.305  464.498   44.666  208.956   9.4825  201.004   9.7223 7.952423 13.58087 
1 1 1    3  -13   14 o  1054.20   24.116 12793.94  582.816 12359.88  824.569 13227.28  823.884  1033.16   34.865  1069.20   33.655 -36.04211 48.45815 
1 1 1    3  -13   15 o  814.656   26.790  7658.86  499.637   0.0000   0.0000  7658.86  499.637  ?   ?   814.656   26.790 0.000000 26.78996 
1 1 1    3  -13   16 o  676.765   22.573  5278.83  349.715   0.0000   0.0000  5278.83  349.715  ?   ?   676.765   22.573 0.000000 22.57283 
1 1 1    3  -13   17 o  300.449   8.3813  1036.19   57.671  1043.67   81.816  1028.81   81.303  301.313   11.868  299.156   11.879 2.156952 16.79152 
1 1 1    3  -13   18 o  601.649   14.345  4158.53  197.853  3956.91  280.049  4359.45  279.563  585.774   20.888  615.059   19.853 -29.28522 28.81788 
1 1 1    3  -13   19 o  344.866   9.2104  1365.69   72.751  1294.29  103.072  1436.57  102.701  335.378   13.433  353.430   12.696 -18.05194 18.48390 
1 1 1    3  -13   20 o  156.259   6.2434  280.487   22.320  254.548   31.665  306.101   31.466  148.630   9.3406  163.109   8.4439 -14.47990 12.59151 
1 1 1    3  -13   21 o  488.097   12.005  2738.37  134.330  2839.95  190.181  2637.24  189.763  496.138   16.745  477.968   17.347 18.17035 24.11081 
1 1 1    3  -13   22 o  192.183   9.5916  425.334   42.124  425.334   42.124   0.0000   0.0000  192.183   9.5916  ?   ?  0.000000 9.591561 
1 1 1    3  -13   23 o  255.328   10.901  751.204   63.661  751.204   63.661   0.0000   0.0000  255.328   10.901  ?   ?  0.000000 10.90129 
1 1 1    3  -13   24 o  329.239   8.9479  1246.90   67.473  1284.56   95.536  1209.42   95.306  333.618   12.514  323.635   12.872 9.983704 17.95197 
1 1 1    3  -13   25 o  481.573   16.996  2693.19  187.335  2693.19  187.335   0.0000   0.0000  481.573   16.996  ?   ?  0.000000 16.99571 
1 1 1    3  -13   26 o  628.442   15.031  4576.10  216.543  4708.11  306.236  4444.09  306.241  633.811   21.106  615.349   21.743 18.46161 30.30231 
1 1 1    3  -13   27 o  436.044   15.722  2211.53  156.902   0.0000   0.0000  2211.53  156.902  ?   ?   436.044   15.722 0.000000 15.72207 
1 1 1    3  -13   28 o  209.569   9.8998  507.590   47.426   0.0000   0.0000  507.590   47.426  ?   ?   209.569   9.8998 0.000000 9.899756 
1 1 1    3  -13   29 o  135.993   6.1192  212.987   19.028  222.771   27.063  203.422   26.759  138.783   8.5478  132.550   8.8570 6.232788 12.30902 
1 1 1    3  -13   30 o  100.984   5.9954  117.650   13.817  140.157   19.883   96.630   19.215  110.009   7.9375   91.018   9.3413 18.99023 12.25820 
1 1 1    3  -13   31 o   58.353   6.6380   39.690   8.7220   34.003   11.821   46.485   12.922   53.368   10.030   62.777   9.2565 -9.408428 13.64885 
1 1 1    3  -13   32 o  151.226   6.3643  263.687   22.014  277.199   31.017  249.972   31.249  154.654   8.7849  146.729   9.3387 7.924225 12.82130 
1 1 1    3  -13   33 o   71.567   6.5083   59.469   10.561   55.323   14.845   63.718   15.028   68.445   9.7351   73.673   9.0907 -5.227295 13.31965 
1 1 1    3  -13   34 o  114.077   9.3856  151.835   24.328  151.835   24.328   0.0000   0.0000  114.077   9.3856  ?   ?  0.000000 9.385590 
1 1 1    3  -13   35 o  153.769   9.4882  275.592   33.284  275.592   33.284   0.0000   0.0000  153.769   9.4882  ?   ?  0.000000 9.488222 
1 1 1    3  -13   36 o  121.713   6.4130  171.465   17.831  186.548   25.991  158.056   24.506  126.383   9.0305  116.219   9.2751 10.16357 12.94518 
1 1 1    3  -13   37 o  130.694   6.6259  198.071   19.787  185.518   27.668  211.212   28.309  125.648   9.6802  134.249   9.2552 -8.601341 13.39272 
1 1 1    3  -13   38 o  143.407   6.6357  238.948   21.756  253.394   30.412  223.806   31.136  146.839   9.0790  137.629   9.9353 9.209824 13.45877 
1 1 1    3  -13   39 o  138.242   9.6341  226.844   30.341   0.0000   0.0000  226.844   30.341  ?   ?   138.242   9.6341 0.000000 9.634137 
1 1 1    3  -13   40 o  156.398   6.7181  286.030   24.030  283.191   33.604  289.001   34.378  154.071   9.5613  155.568   9.6876 -1.497208 13.61131 
1 1 1    3  -13   41 o   56.116   9.1118   38.418   11.320   36.728   16.833   39.813   15.295   53.185   13.717   55.934   12.267 -2.748924 18.40173 
1 1 1    3  -13   42 o  109.448   6.8563  141.645   17.116  139.379   24.516  143.799   23.908  106.661   10.148  108.648   9.7009 -1.987076 14.03916 
1 1 1    3  -13   43 o   60.566   8.7354   45.079   11.779   35.589   17.799   52.473   15.710   51.088   14.517   64.219   11.071 -13.13073 18.25692 
1 1 1    3  -13   44 o   34.167   10.723   14.817   9.3504   3.1622   13.458   25.691   13.000   28.081   11.946   43.823   12.391 -15.74229 17.21177 
1 1 1    3  -13   45 o   51.164   12.926   35.965   15.164   35.965   15.164   0.0000   0.0000   51.164   12.926  ?   ?  0.000000 12.92585 
1 1 1    3  -13   46 o   63.138   8.2098   49.601   11.602   57.859   16.343   41.212   16.472   66.210   11.164   54.102   13.362 12.10845 17.41156 
1 1 1    3  -13   47 o   61.724   12.051   52.646   16.440   0.0000   0.0000   52.646   16.440  ?   ?    61.724   12.051 0.000000 12.05102 
1 1 1    3  -13   48 o   52.571   13.874   41.709   16.961   0.0000   0.0000   41.709   16.961  ?   ?    52.571   13.874 0.000000 13.87399 
1 1 1    3  -12    0 o  117.082   5.6516  157.553   15.124  169.577   21.220  145.138   21.562  121.347   7.6672  112.161   8.4480 9.185989 11.40858 
1 1 1    3  -12    1 o  152.053   8.5389  266.086   29.645   0.0000   0.0000  266.086   29.645  ?   ?   152.053   8.5389 0.000000 8.538909 
1 1 1    3  -12    2 o  267.213   10.952  821.079   66.947   0.0000   0.0000  821.079   66.947  ?   ?   267.213   10.952 0.000000 10.95200 
1 1 1    3  -12    3 o  133.779   8.1841  206.084   24.979   0.0000   0.0000  206.084   24.979  ?   ?   133.779   8.1841 0.000000 8.184102 
1 1 1    3  -12    4 o  342.086   9.0657  1343.72   71.032  1355.58  100.656  1331.95  100.254  343.293   12.813  340.277   12.875 3.015259 18.16405 
1 1 1    3  -12    5 o  186.814   6.4394  400.713   27.536  417.702   39.147  384.075   38.741  190.587   8.9852  182.716   9.2793 7.871002 12.91665 
1 1 1    3  -12    6 o  675.698   15.868  5249.65  245.799  5182.01  347.951  5317.02  347.274  669.864   22.691  678.618   22.353 -8.754089 31.85221 
1 1 1    3  -12    7 o  405.935   10.294  1892.33   95.722  1915.81  135.721  1869.09  135.023  408.070   14.531  403.046   14.638 5.024292 20.62589 
1 1 1    3  -12    8 o  660.887   15.523  5019.34  235.176  5248.03  332.958  4791.66  332.220  674.628   21.557  644.419   22.523 30.20923 31.17662 
1 1 1    3  -12    9 o   72.850   5.4594   61.191   9.0511   65.868   12.945   56.718   12.660   75.404   7.5918   69.860   8.0525 5.543869 11.06699 
1 1 1    3  -12   10 o  670.730   22.398  5185.03  343.909  5185.03  343.909   0.0000   0.0000  670.730   22.398  ?   ?  0.000000 22.39787 
1 1 1    3  -12   11 o  764.007   25.241  6731.72  441.481  6731.72  441.481   0.0000   0.0000  764.007   25.241  ?   ?  0.000000 25.24133 
1 1 1    3  -12   12 o  537.715   12.956  3318.24  159.708  3384.94  226.213  3251.95  225.510  542.463   18.216  531.654   18.531 10.80841 25.98545 
1 1 1    3  -12   13 o  996.872   22.794 11432.23  520.911 11893.77  737.037 10971.58  736.322  1014.58   31.728  974.091   33.022 40.49182 45.79370 
1 1 1    3  -12   14 f  1108.80   25.322 14156.24  643.651 13520.61  910.567 14791.01  909.952  1080.29   36.822  1130.48   35.155 -50.19458 50.90887 
1 1 1    3  -12   15 o  548.990   13.231  3459.10  166.519  3197.34  235.761  3719.68  235.227  527.045   19.547  568.688   18.066 -41.64276 26.61707 
1 1 1    3  -12   16 o  276.011   11.205  875.531   70.753   0.0000   0.0000  875.531   70.753  ?   ?   276.011   11.205 0.000000 11.20534 
1 1 1    3  -12   17 o  756.429   25.014  6601.48  433.158   0.0000   0.0000  6601.48  433.158  ?   ?   756.429   25.014 0.000000 25.01361 
1 1 1    3  -12   18 f  151.921   6.1570  265.080   21.399  257.233   30.424  272.763   30.103  149.482   8.9187  153.969   8.5624 -4.486786 12.36351 
1 1 1    3  -12   19 o  508.714   12.414  2971.51  144.766  2860.09  204.928  3082.50  204.535  498.289   17.969  517.419   17.268 -19.13062 24.92125 
1 1 1    3  -12   20 o  368.491   9.6486  1559.42   81.436  1529.02  115.292  1589.69  115.044  364.506   13.822  371.708   13.523 -7.202362 19.33754 
1 1 1    3  -12   21 o  363.063   9.5554  1514.22   79.461  1514.70  112.550  1513.74  112.200  362.716   13.560  362.607   13.521 0.1095886 19.14913 
1 1 1    3  -12   22 o  287.359   8.1902  948.595   53.898  964.554   76.423  932.802   76.026  289.456   11.540  284.629   11.676 4.826599 16.41685 
1 1 1    3  -12   23 o  475.760   11.771  2603.80  128.377  2542.96  181.648  2664.51  181.456  468.973   16.924  480.164   16.509 -11.19095 23.64254 
1 1 1    3  -12   25 o  413.774   10.565  1971.98  100.132  2180.89  141.735  1763.83  141.482  434.303   14.255  390.116   15.853 44.18701 21.31977 
1 1 1    3  -12   26 o  159.010   8.9297  291.745   32.420   0.0000   0.0000  291.745   32.420  ?   ?   159.010   8.9297 0.000000 8.929671 
1 1 1    3  -12   27 o  230.300   7.2777  610.183   38.374  656.273   54.367  564.420   54.173  238.471   9.9668  221.001   10.725 17.47055 14.64099 
1 1 1    3  -12   28 o   55.803   6.3112   36.229   7.9321   51.053   11.379   22.215   11.063   66.192   7.6386   43.067   11.127 23.12515 13.49669 
1 1 1    3  -12   29 o  144.416   8.7485  241.162   28.828   0.0000   0.0000  241.162   28.828  ?   ?   144.416   8.7485 0.000000 8.748501 
1 1 1    3  -12   30 o  161.878   6.3684  301.768   23.587  331.481   33.560  272.764   33.158  169.345   8.6736  153.442   9.4724 15.90271 12.84361 
1 1 1    3  -12   31 o  144.409   6.2497  240.301   20.640  218.277   29.028  262.823   29.354  137.168   9.2862  150.704   8.5315 -13.53561 12.61033 
1 1 1    3  -12   32 o  110.740   6.1005  141.503   15.427  142.260   21.669  140.725   21.970  110.675   8.6081  110.044   8.7816 0.6313782 12.29694 
1 1 1    3  -12   33 o  168.964   6.6542  329.293   25.724  369.578   36.742  290.562   36.026  178.566   9.0048  158.064   9.9935 20.50235 13.45199 
1 1 1    3  -12   34 o  144.705   6.4543  241.698   21.357  257.890   30.715  226.542   29.716  148.997   9.0349  139.547   9.3428 9.449768 12.99686 
1 1 1    3  -12   35 o  232.852   10.577  632.425   56.311  632.425   56.311   0.0000   0.0000  232.852   10.577  ?   ?  0.000000 10.57665 
1 1 1    3  -12   36 o  139.602   9.3420  227.429   29.725  227.429   29.725   0.0000   0.0000  139.602   9.3420  ?   ?  0.000000 9.341958 
1 1 1    3  -12   37 o  115.912   8.8006  157.160   23.210   0.0000   0.0000  157.160   23.210  ?   ?   115.912   8.8006 0.000000 8.800619 
1 1 1    3  -12   38 o   15.225   7.0906  -5.5055   6.0289   2.7262   11.121  -8.9319   7.1747   26.841   11.099   15.544   7.3896 11.29758 13.33398 
1 1 1    3  -12   39 o  193.731   7.0648  437.365   31.323  408.900   43.862  466.989   44.747  185.574   10.351  198.670   9.8557 -13.09555 14.29289 
1 1 1    3  -12   40 f   83.630   10.315   84.509   19.356   0.0000   0.0000   84.509   19.356  ?   ?    83.630   10.315 0.000000 10.31453 
1 1 1    3  -12   41 o   28.358   10.367   8.1560   8.7804   7.6512   11.322   8.9178   13.908   29.866   11.580   32.568   12.775 -2.701990 17.24253 
1 1 1    3  -12   42 f   43.861   9.8471   24.073   9.6579   32.756   12.655   11.964   14.945   50.842   11.164   34.846   13.359 15.99564 17.40980 
1 1 1    3  -12   43 o   66.361   7.8388   53.186   11.695   51.739   16.753   54.562   16.334   63.420   11.962   65.547   11.277 -2.127190 16.43908 
1 1 1    3  -12   44 o   37.434   10.465   18.024   9.3279   7.3913   13.458   27.855   12.941   30.522   12.366   45.837   12.129 -15.31438 17.32161 
1 1 1    3  -12   45 o   81.633   7.1928   80.533   13.323   89.545   18.914   71.656   18.771   84.185   9.9952   74.213   11.397 9.972191 15.15898 
1 1 1    3  -12   47 o   55.923   8.7696   39.817   10.873   37.645   15.606   41.866   15.158   51.255   13.201   54.828   12.357 -3.572887 18.08209 
1 1 1    3  -12   48 o   81.012   7.8610   82.132   14.416   73.721   20.430   90.473   20.344   72.033   12.843   81.809   11.137 -9.776009 16.99900 
1 1 1    3  -12   49 o   46.873   14.048   33.658   16.283   0.0000   0.0000   33.658   16.283  ?   ?    46.873   14.048 0.000000 14.04848 
1 1 1    3  -11    0 o  535.037   18.405  3300.78  225.405   0.0000   0.0000  3300.78  225.405  ?   ?   535.037   18.405 0.000000 18.40465 
1 1 1    3  -11    1 o  441.063   10.989  2233.70  111.108  2168.80  156.835  2299.08  157.429  433.925   15.793  446.837   15.392 -12.91260 22.05244 
1 1 1    3  -11    2 o  317.340   8.6140  1156.39   62.608  1219.66   88.456  1092.88   88.626  325.653   11.869  308.173   12.571 17.47913 17.28877 
1 1 1    3  -11    3 o  468.789   16.390  2531.92  175.871   0.0000   0.0000  2531.92  175.871  ?   ?   468.789   16.390 0.000000 16.39025 
1 1 1    3  -11    4 o  671.294   22.429  5208.98  344.682   0.0000   0.0000  5208.98  344.682  ?   ?   671.294   22.429 0.000000 22.42933 
1 1 1    3  -11    5 o  163.961   6.1237  308.739   22.977  326.182   32.633  291.590   32.357  168.391   8.4808  159.157   8.9038 9.234528 12.29642 
1 1 1    3  -11    6 o  198.676   6.6067  453.223   30.049  467.158   42.690  439.539   42.304  201.545   9.2643  195.469   9.4689 6.076569 13.24716 
1 1 1    3  -11    7 o  205.728   6.7250  485.951   31.674  433.204   45.012  537.686   44.578  194.003   10.156  216.277   9.0108 -22.27344 13.57746 
1 1 1    3  -11    8 f  749.813   17.472  6470.00  300.334  6285.96  425.053  6653.49  424.421  737.076   25.192  758.548   24.439 -21.47247 35.09872 
1 1 1    3  -11    9 o  575.392   13.713  3803.45  180.886  4113.36  256.150  3495.18  255.475  597.502   18.724  550.476   20.279 47.02612 27.60124 
1 1 1    3  -11   10 o  302.237   8.3538  1048.62   57.825  997.458   82.028  1099.16   81.528  294.511   12.176  309.235   11.521 -14.72400 16.76237 
1 1 1    3  -11   11 o  234.185   7.1878  629.511   38.542  622.129   54.705  636.787   54.311  232.632   10.283  235.374   10.089 -2.742523 14.40592 
1 1 1    3  -11   12 o  206.367   9.6551  489.587   45.551  489.587   45.551   0.0000   0.0000  206.367   9.6551  ?   ?  0.000000 9.655149 
1 1 1    3  -11   13 o  618.523   20.822  4404.10  294.820  4404.10  294.820   0.0000   0.0000  618.523   20.822  ?   ?  0.000000 20.82195 
1 1 1    3  -11   14 o  479.513   16.690  2643.87  183.190   0.0000   0.0000  2643.87  183.190  ?   ?   479.513   16.690 0.000000 16.69032 
1 1 1    3  -11   15 o  719.630   16.788  5947.77  276.948  6208.38  391.964  5687.95  391.362  734.181   23.318  702.550   24.337 31.63153 33.70469 
1 1 1    3  -11   16 o  274.459   7.8969  864.540   49.634  887.840   70.423  841.542   69.966  277.965   11.074  270.594   11.304 7.370972 15.82411 
1 1 1    3  -11   17 o  301.566   11.857  1045.19   81.810   0.0000   0.0000  1045.19   81.810  ?   ?   301.566   11.857 0.000000 11.85685 
1 1 1    3  -11   18 o  726.841   24.113  6093.51  401.223   0.0000   0.0000  6093.51  401.223  ?   ?   726.841   24.113 0.000000 24.11288 
1 1 1    3  -11   19 f  141.029   6.0522  228.481   19.521  219.103   27.731  237.693   27.485  137.922   8.8169  143.709   8.3793 -5.786255 12.16349 
1 1 1    3  -11   20 o  672.559   15.845  5200.35  244.297  4960.78  345.626  5439.53  345.351  655.395   23.040  686.559   21.971 -31.16351 31.83623 
1 1 1    3  -11   21 o   63.511   6.0544   46.679   8.7085   37.889   12.303   55.506   12.328   56.644   9.8310   69.105   7.9253 -12.46153 12.62769 
1 1 1    3  -11   22 o  670.684   15.822  5179.53  243.265  5250.28  344.162  5108.89  343.894  673.370   22.326  664.142   22.620 9.227844 31.78253 
1 1 1    3  -11   23 o  335.046   12.841  1293.49   98.450  1293.49   98.450   0.0000   0.0000  335.046   12.841  ?   ?  0.000000 12.84147 
1 1 1    3  -11   24 o  369.737   9.6954  1572.23   82.107  1548.94  116.184  1595.46  116.051  366.344   13.859  371.852   13.637 -5.508118 19.44340 
1 1 1    3  -11   25 o  713.909   24.090  5965.68  393.691  5965.68  393.691   0.0000   0.0000  713.909   24.090  ?   ?  0.000000 24.08994 
1 1 1    3  -11   26 o  203.353   9.7656  476.925   45.392  476.925   45.392   0.0000   0.0000  203.353   9.7656  ?   ?  0.000000 9.765624 
1 1 1    3  -11   27 o  215.265   7.0405  532.975   34.697  581.824   49.216  484.704   48.923  224.606   9.5803  204.841   10.453 19.76480 14.17913 
1 1 1    3  -11   28 o  353.168   9.4042  1437.56   76.071  1453.31  107.502  1421.76  107.658  354.140   13.265  350.220   13.434 3.919098 18.87968 
1 1 1    3  -11   29 o  246.516   7.5380  699.699   42.549  712.635   60.166  686.757   60.182  248.246   10.597  243.647   10.801 4.599182 15.13142 
1 1 1    3  -11   30 o  340.763   13.130  1349.73  102.376   0.0000   0.0000  1349.73  102.376  ?   ?   340.763   13.130 0.000000 13.12989 
1 1 1    3  -11   31 o  109.334   6.0460  137.855   15.095  146.812   21.275  128.775   21.420  112.548   8.3044  105.267   8.9612 7.280960 12.21749 
1 1 1    3  -11   32 o  325.028   8.9638  1220.94   66.726  1286.44   94.370  1155.45   94.359  332.400   12.406  314.712   13.108 17.68756 18.04782 
1 1 1    3  -11   33 o  178.461   6.7227  367.267   27.454  385.286   39.104  349.750   38.554  182.278   9.3896  173.570   9.7283 8.707214 13.52054 
1 1 1    3  -11   34 o   73.662   6.7780   63.044   11.318   65.490   17.150   61.157   15.063   74.451   10.326   72.103   9.3316 2.347969 13.91799 
1 1 1    3  -11   35 o   77.824   6.7098   70.343   11.854   82.074   17.955   61.279   15.783   83.597   9.5397   72.025   9.8137 11.57166 13.68626 
1 1 1    3  -11   36 o  236.764   7.5310  648.609   40.824  689.689   57.870  607.916   57.597  243.130   10.407  227.976   11.054 15.15388 15.18192 
1 1 1    3  -11   37 o   56.727   12.041   39.207   15.173   39.207   15.173   0.0000   0.0000   56.727   12.041  ?   ?  0.000000 12.04054 
1 1 1    3  -11   38 o  138.889   6.4915  223.673   20.612  285.523   29.700  166.209   28.628  156.409   8.3130  118.477   10.654 37.93214 13.51348 
1 1 1    3  -11   39 o   28.208   9.1378   9.0908   6.7474  -0.3422   11.776   13.701   8.2328   25.698   11.058   33.791   9.9555 -8.093288 14.87940 
1 1 1    3  -11   40 o   72.200   7.3834   61.514   12.049   78.405   16.664   43.009   17.442   81.037   9.1286   58.371   13.328 22.66601 16.15464 
1 1 1    3  -11   41 o   75.121   10.653   69.031   17.831   0.0000   0.0000   69.031   17.831  ?   ?    75.121   10.653 0.000000 10.65274 
1 1 1    3  -11   42 o   25.258   9.4610   6.0245   7.3934  -5.1198   9.4980   23.160   11.778   20.340   9.2617   42.697   11.692 -22.35763 14.91556 
1 1 1    3  -11   43 o   28.841   9.7131   9.6668   7.6002   7.1072   9.0573   15.758   13.973   27.435   10.428   36.714   13.123 -9.278917 16.76226 
1 1 1    3  -11   44 o  121.453   9.6344  181.821   26.605  181.821   26.605   0.0000   0.0000  121.453   9.6344  ?   ?  0.000000 9.634416 
1 1 1    3  -11   45 o   53.001   8.8645   35.144   10.390   32.918   14.884   37.261   14.512   49.144   13.009   52.781   12.233 -3.636730 17.85731 
1 1 1    3  -11   46 o   31.134   10.362   12.052   8.6530   17.305   12.394   7.0569   12.086   36.507   12.403   29.027   11.734 7.479761 17.07434 
1 1 1    3  -11   47 o   87.882   10.384  100.251   20.516  100.251   20.516   0.0000   0.0000   87.882   10.384  ?   ?  0.000000 10.38370 
1 1 1    3  -11   48 o   88.026   7.2035   95.367   14.409  108.293   20.350   82.371   20.406   91.179   9.8944   77.495   11.863 13.68395 15.44780 
1 1 1    3  -11   49 o   18.900   8.7795  -5.7728   9.1499   3.0365   12.982 -14.4683   12.898   26.616   11.532   19.983   9.6090 6.632732 15.01097 
1 1 1    3  -10    0 o  135.998   5.8575  212.496   18.219  210.897   25.455  214.174   26.087  135.328   8.2444  136.369   8.3853 -1.040390 11.75941 
1 1 1    3  -10    1 o  646.830   15.290  4811.47  226.726  5068.58  320.260  4553.14  321.018  662.572   21.112  627.668   22.346 34.90448 30.74146 
1 1 1    3  -10    2 o  238.000   7.2285  650.339   39.393  667.223   55.563  633.275   55.859  240.887   10.084  234.643   10.410 6.244247 14.49358 
1 1 1    3  -10    3 o  564.207   13.502  3658.14  174.633  3559.75  246.891  3756.66  247.044  555.475   19.418  570.744   18.907 -15.26953 27.10281 
1 1 1    3  -10    4 o  532.479   18.238  3269.11  222.304   0.0000   0.0000  3269.11  222.304  ?   ?   532.479   18.238 0.000000 18.23842 
1 1 1    3  -10    5 o  799.355   26.399  7406.00  483.101   0.0000   0.0000  7406.00  483.101  ?   ?   799.355   26.399 0.000000 26.39948 
1 1 1    3  -10    6 o  702.403   16.444  5678.00  264.790  5577.87  374.673  5777.91  374.266  694.319   23.574  706.796   23.130 -12.47681 33.02574 
1 1 1    3  -10    7 o  210.999   6.7902  511.187   32.802  516.012   46.573  506.438   46.206  211.811   9.6166  209.832   9.6314 1.979324 13.61037 
1 1 1    3  -10    8 o  334.673   8.9323  1286.26   68.469  1249.40   97.085  1322.73   96.577  329.504   12.877  339.092   12.445 -9.588440 17.90824 
1 1 1    3  -10    9 o  691.986   16.212  5508.82  257.180  5583.21  363.994  5434.66  363.421  695.013   22.877  685.625   23.155 9.388062 32.55008 
1 1 1    3  -10   10 o  258.631   7.5798  767.927   44.892  770.756   63.704  765.135   63.271  258.899   10.757  257.954   10.723 0.9447937 15.18849 
1 1 1    3  -10   11 o  293.044   8.1890  985.823   54.959  944.308   77.933  1026.90   77.515  286.556   11.889  298.887   11.334 -12.33160 16.42581 
1 1 1    3  -10   12 o  400.587   10.209  1842.37   93.673  1821.00  132.705  1863.59  132.243  397.915   14.572  402.568   14.353 -4.652679 20.45361 
1 1 1    3  -10   13 o  326.393   12.509  1224.46   93.421  1224.46   93.421   0.0000   0.0000  326.393   12.509  ?   ?  0.000000 12.50856 
1 1 1    3  -10   14 o  765.577   25.285  6756.91  443.161  6756.91  443.161   0.0000   0.0000  765.577   25.285  ?   ?  0.000000 25.28542 
1 1 1    3  -10   15 o  645.070   15.220  4777.34  225.077  4692.17  318.552  4862.24  318.062  638.384   21.799  649.918   21.377 -11.53442 30.53149 
1 1 1    3  -10   16 o  494.749   12.097  2808.62  137.203  2779.52  194.265  2837.57  193.805  491.613   17.264  496.747   17.044 -5.134460 24.26016 
1 1 1    3  -10   17 o  863.124   19.920  8564.94  394.143  8308.12  557.628  8821.36  557.177  848.232   28.718  874.261   27.836 -26.02844 39.99472 
1 1 1    3  -10   18 o  293.349   11.661  989.039   78.264   0.0000   0.0000  989.039   78.264  ?   ?   293.349   11.661 0.000000 11.66128 
1 1 1    3  -10   19 o  512.393   17.692  3021.70  207.505   0.0000   0.0000  3021.70  207.505  ?   ?   512.393   17.692 0.000000 17.69206 
1 1 1    3  -10   20 o  234.969   7.2888  633.805   39.214  648.651   55.589  619.099   55.326  237.533   10.233  232.035   10.428 5.497849 14.60970 
1 1 1    3  -10   21 o  684.719   16.101  5391.98  252.735  5319.56  357.564  5464.29  357.280  678.541   23.020  687.797   22.691 -9.256042 32.32316 
1 1 1    3  -10   22 o  424.852   15.260  2079.33  148.379  2079.33  148.379   0.0000   0.0000  424.852   15.260  ?   ?  0.000000 15.25952 
1 1 1    3  -10   23 o  188.295   6.6495  407.270   28.658  416.696   40.752  398.048   40.309  190.265   9.3719  185.938   9.4879 4.326447 13.33617 
1 1 1    3  -10   24 o  135.403   6.0860  210.773   18.843  237.464   26.951  185.250   26.355  143.575   8.2228  126.665   9.1375 16.90958 12.29259 
1 1 1    3  -10   25 o  300.394   11.943  1040.62   82.081   0.0000   0.0000  1040.62   82.081  ?   ?   300.394   11.943 0.000000 11.94315 
1 1 1    3  -10   26 o  208.553   9.8600  501.487   47.007  501.487   47.007   0.0000   0.0000  208.553   9.8600  ?   ?  0.000000 9.859998 
1 1 1    3  -10   27 o   82.876   8.6177   79.834   16.134   79.834   16.134   0.0000   0.0000   82.876   8.6177  ?   ?  0.000000 8.617659 
1 1 1    3  -10   28 o  324.975   8.8840  1216.32   66.122  1246.73   93.466  1185.86   93.556  328.265   12.443  320.057   12.777 8.207611 17.83441 
1 1 1    3  -10   29 o  485.322   12.017  2722.74  133.695  2544.57  188.839  2901.78  189.307  466.572   17.687  498.869   16.576 -32.29788 24.24067 
1 1 1    3  -10   30 o   40.821   7.8804   19.829   7.1074   8.0231   9.8810   32.485   10.231   29.741   10.976   52.390   8.8324 -22.64831 14.08847 
1 1 1    3  -10   31 o  118.103   8.6508  161.680   23.259   0.0000   0.0000  161.680   23.259  ?   ?   118.103   8.6508 0.000000 8.650828 
1 1 1    3  -10   32 o   78.240   6.3215   70.871   11.242   62.453   16.165   78.755   15.644   72.839   9.9401   82.208   8.4200 -9.369064 13.02699 
1 1 1    3  -10   33 o  420.806   10.817  2054.62  104.260  2148.28  147.363  1960.76  147.530  427.887   15.047  408.283   15.792 19.60364 21.81255 
1 1 1    3  -10   34 o  380.552   10.047  1679.55   87.575  1833.48  123.818  1525.46  123.882  395.673   13.671  360.058   15.042 35.61514 20.32610 
1 1 1    3  -10   35 o  157.086   6.5028  284.819   23.367  283.833   33.485  285.755   32.623  156.227   9.3930  156.822   9.1137 -0.5953979 13.08767 
1 1 1    3  -10   36 o  217.994   10.335  554.176   51.503  554.176   51.503   0.0000   0.0000  217.994   10.335  ?   ?  0.000000 10.33535 
1 1 1    3  -10   37 o  180.375   9.6958  379.959   39.945  379.959   39.945   0.0000   0.0000  180.375   9.6958  ?   ?  0.000000 9.695768 
1 1 1    3  -10   38 o   70.478   10.717   59.522   16.771   59.522   16.771   0.0000   0.0000   70.478   10.717  ?   ?  0.000000 10.71748 
1 1 1    3  -10   39 o   47.907   8.3932   27.539   8.8820   44.991   14.053   15.930   11.462   60.993   10.425   36.942   11.905 24.05061 15.82405 
1 1 1    3  -10   40 o   62.251   7.1673   45.755   10.042   54.921   15.403   38.979   13.243   67.329   10.306   56.412   10.631 10.91755 14.80654 
1 1 1    3  -10   41 o   55.492   8.1636   36.973   10.075   36.159   13.858   37.886   14.673   53.765   11.586   54.927   11.990 -1.161121 16.67298 
1 1 1    3  -10   42 o   16.192   7.8451 -14.2951   9.0031   0.0000   0.0000 -14.2951   9.0031  ?   ?    16.192   7.8451 0.000000 7.845071 
1 1 1    3  -10   43 o   29.588   10.832   9.1924   9.5911   9.1924   9.5911   0.0000   0.0000   29.588   10.832  ?   ?  0.000000 10.83159 
1 1 1    3  -10   44 o   69.618   6.8992   57.956   10.866   58.370   14.310   57.392   16.699   68.738   9.3212   67.093   11.255 1.644180 14.61405 
1 1 1    3  -10   45 o   28.823   11.458   7.1800   11.325   0.0000   0.0000   7.1800   11.325  ?   ?    28.823   11.458 0.000000 11.45819 
1 1 1    3  -10   46 o   50.591   8.9157   32.230   9.9625   24.195   14.400   39.606   13.797   42.116   13.319   54.818   11.353 -12.70201 17.50144 
1 1 1    3  -10   47 o  109.233   7.0980  144.725   17.678  152.987   24.931  136.370   25.071  109.386   10.054  102.394   10.845 6.991386 14.78888 
1 1 1    3  -10   48 o   22.569   10.206  -2.9223   11.292  -2.9223   11.292   0.0000   0.0000   22.569   10.206  ?   ?  0.000000 10.20583 
1 1 1    3  -10   49 o   43.367   13.980   28.270   15.806   28.270   15.806   0.0000   0.0000   43.367   13.980  ?   ?  0.000000 13.98018 
1 1 1    3   -9    0 o  836.349   27.545  8101.92  527.401  8101.92  527.401   0.0000   0.0000  836.349   27.545  ?   ?  0.000000 27.54525 
1 1 1    3   -9    1 f  342.724   9.0874  1348.62   71.335  1216.56  100.485  1482.80  101.285  325.152   13.510  359.136   12.321 -33.98453 18.28450 
1 1 1    3   -9    2 o  168.679   6.1957  326.717   23.917  327.288   33.661  326.134   33.989  168.677   8.7349  168.372   8.8368 0.3053131 12.42524 
1 1 1    3   -9    3 o  380.440   9.7891  1661.95   85.304  1594.62  120.496  1729.60  120.780  372.282   14.145  387.792   13.607 -15.51019 19.62727 
1 1 1    3   -9    4 o  423.980   10.643  2064.56  103.363  2077.14  146.128  2051.97  146.225  424.850   15.027  422.254   15.130 2.596405 21.32495 
1 1 1    3   -9    5 o  340.413   9.0200  1330.56   70.328  1296.88   99.507  1364.19   99.411  335.762   12.952  344.408   12.612 -8.646210 18.07836 
1 1 1    3   -9    6 o  296.203   11.616  1009.06   78.722   0.0000   0.0000  1009.06   78.722  ?   ?   296.203   11.616 0.000000 11.61589 
1 1 1    3   -9    7 o  584.757   19.788  3945.71  264.885   0.0000   0.0000  3945.71  264.885  ?   ?   584.757   19.788 0.000000 19.78834 
1 1 1    3   -9    8 o  304.439   8.3594  1064.26   58.286  1102.15   82.640  1026.76   82.219  309.556   11.666  298.732   12.030 10.82367 16.75806 
1 1 1    3   -9    9 o  698.877   16.370  5620.92  262.264  5585.54  371.153  5656.21  370.643  694.864   23.333  699.299   23.152 -4.435791 32.87025 
1 1 1    3   -9   10 o  269.146   7.7572  831.731   47.812  808.757   67.814  854.440   67.421  265.154   11.182  272.584   10.811 -7.429382 15.55318 
1 1 1    3   -9   11 o  436.150   10.898  2183.80  108.964  2065.97  154.295  2301.03  153.902  423.554   15.919  447.142   15.036 -23.58792 21.89713 
1 1 1    3   -9   12 o  860.392   19.867  8522.82  391.862  8319.05  554.394  8726.27  553.960  847.581   28.573  868.315   27.865 -20.73383 39.91127 
1 1 1    3   -9   13 o  722.731   16.873  6003.29  279.548  5907.91  395.546  6098.48  395.136  715.560   24.148  727.102   23.737 -11.54218 33.86111 
1 1 1    3   -9   14 o  362.052   13.451  1506.74  111.447  1506.74  111.447   0.0000   0.0000  362.052   13.451  ?   ?  0.000000 13.45100 
1 1 1    3   -9   15 o  871.665   28.563  8769.45  569.993  8769.45  569.993   0.0000   0.0000  871.665   28.563  ?   ?  0.000000 28.56326 
1 1 1    3   -9   16 o  338.244   9.0417  1313.07   70.047  1283.52   99.258  1342.38   98.866  334.184   12.981  341.794   12.640 -7.609924 18.11808 
1 1 1    3   -9   17 o  516.260   12.534  3058.45  148.341  3080.65  209.986  3036.33  209.585  517.535   17.725  513.785   17.821 3.749817 25.13526 
1 1 1    3   -9   18 o  810.982   18.783  7559.45  349.201  7484.21  494.048  7634.57  493.643  805.350   26.797  813.467   26.507 -8.116699 37.69211 
1 1 1    3   -9   19 o  585.218   19.830  3943.46  265.646   0.0000   0.0000  3943.46  265.646  ?   ?   585.218   19.830 0.000000 19.82962 
1 1 1    3   -9   20 o  581.553   19.737  3896.01  262.750   0.0000   0.0000  3896.01  262.750  ?   ?   581.553   19.737 0.000000 19.73717 
1 1 1    3   -9   21 o   68.073   8.4746   53.981   12.939   53.981   12.939   0.0000   0.0000   68.073   8.4746  ?   ?  0.000000 8.474562 
1 1 1    3   -9   22 o  863.501   19.980  8595.88  395.520  8483.26  559.445  8708.43  559.253  854.805   28.589  866.235   28.200 -11.43030 40.15717 
1 1 1    3   -9   23 o  305.649   8.4917  1073.07   59.443  1131.28   84.135  1015.07   83.994  313.543   11.726  296.910   12.367 16.63223 17.04256 
1 1 1    3   -9   24 o  255.415   10.823  751.159   63.231   0.0000   0.0000  751.159   63.231  ?   ?   255.415   10.823 0.000000 10.82348 
1 1 1    3   -9   25 o  242.427   7.4277  675.366   41.231  668.129   58.296  682.610   58.323  240.807   10.586  243.421   10.476 -2.613541 14.89338 
1 1 1    3   -9   26 o  200.685   6.7931  462.921   31.207  473.248   44.168  452.626   44.100  202.644   9.5343  198.146   9.7384 4.497879 13.62863 
1 1 1    3   -9   27 o  278.274   11.409  893.938   72.629  893.938   72.629   0.0000   0.0000  278.274   11.409  ?   ?  0.000000 11.40930 
1 1 1    3   -9   28 o  327.768   12.678  1242.92   95.083  1242.92   95.083   0.0000   0.0000  327.768   12.678  ?   ?  0.000000 12.67822 
1 1 1    3   -9   29 o  322.252   8.8380  1196.40   65.229  1156.71   92.064  1236.41   92.432  315.991   12.735  326.811   12.360 -10.82022 17.74675 
1 1 1    3   -9   30 o  217.301   7.0940  543.605   35.292  530.059   49.739  557.338   50.082  214.083   10.164  219.570   9.9759 -5.486832 14.24156 
1 1 1    3   -9   31 o  160.589   6.4679  297.009   23.762  306.962   33.921  287.419   33.298  162.884   9.1207  157.574   9.2587 5.309341 12.99653 
1 1 1    3   -9   32 o  383.924   14.365  1721.86  126.205   0.0000   0.0000  1721.86  126.205  ?   ?   383.924   14.365 0.000000 14.36472 
1 1 1    3   -9   33 o  295.983   8.4502  1011.85   57.278  1095.86   81.066  928.109   80.941  307.036   11.538  282.163   12.545 24.87372 17.04375 
1 1 1    3   -9   34 o  320.653   8.9060  1189.26   65.403  1290.23   92.508  1088.35   92.478  332.719   12.149  305.061   13.255 27.65799 17.98045 
1 1 1    3   -9   35 o  350.049   9.4641  1420.60   75.877  1512.06  107.236  1328.90  107.376  359.336   13.040  336.320   13.957 23.01529 19.10068 
1 1 1    3   -9   36 o  162.047   9.4193  305.640   34.840  305.640   34.840   0.0000   0.0000  162.047   9.4193  ?   ?  0.000000 9.419261 
1 1 1    3   -9   37 o   40.782   9.0000   20.052   8.1883   30.351   13.298   13.763   10.392   49.927   11.805   34.842   11.344 15.08514 16.37263 
1 1 1    3   -9   38 o  164.331   6.6121  312.697   24.858  340.479   35.444  285.804   34.873  170.732   9.0886  156.145   9.7915 14.58704 13.35954 
1 1 1    3   -9   39 o  157.883   9.3955  293.011   33.852  293.011   33.852   0.0000   0.0000  157.883   9.3955  ?   ?  0.000000 9.395452 
1 1 1    3   -9   40 o  173.964   6.7948  352.545   27.046  385.276   38.620  321.044   37.888  180.590   9.3606  164.404   10.102 16.18555 13.77180 
1 1 1    3   -9   41 o  159.852   6.5905  298.376   24.099  323.415   33.957  272.966   34.207  165.137   9.0038  151.125   9.9287 14.01237 13.40329 
1 1 1    3   -9   42 o  113.241   6.3470  150.264   16.411  158.368   22.290  140.670   24.251  115.288   8.4934  107.878   9.9170 7.409363 13.05704 
1 1 1    3   -9   43 o   29.834   11.598   7.8376   11.379   0.0000   0.0000   7.8376   11.379  ?   ?    29.834   11.598 0.000000 11.59769 
1 1 1    3   -9   44 o   72.366   10.748   65.846   17.290   0.0000   0.0000   65.846   17.290  ?   ?    72.366   10.748 0.000000 10.74833 
1 1 1    3   -9   45 o   14.404   6.6682  -4.0008   5.2109  -1.9041   6.1122  -9.5790   9.9698   17.175   7.6575   18.841   8.8834 -1.665741 11.72826 
1 1 1    3   -9   46 o   18.944   8.5814  -3.4567   8.0245  -2.3456   10.992  -4.7245   11.741   22.978   10.255   22.690   10.318 0.2880726 14.54786 
1 1 1    3   -9   47 o   32.440   10.769   13.369   9.3471   25.278   12.664  -0.8858   13.854   42.964   12.257   26.114   11.593 16.84995 16.87073 
1 1 1    3   -9   48 o   29.299   10.651   10.261   9.2510   0.8238   12.554   21.476   13.685   25.497   11.188   39.105   13.032 -13.60807 17.17573 
1 1 1    3   -9   49 o   39.571   12.823   22.414   13.286   22.414   13.286   0.0000   0.0000   39.571   12.823  ?   ?  0.000000 12.82299 
1 1 1    3   -8    0 o  360.777   13.405  1496.70  110.673  1496.70  110.673   0.0000   0.0000  360.777   13.405  ?   ?  0.000000 13.40472 
1 1 1    3   -8    1 o  656.609   21.961  4970.60  330.100  4970.60  330.100   0.0000   0.0000  656.609   21.961  ?   ?  0.000000 21.96091 
1 1 1    3   -8    2 o  861.571   19.917  8541.09  393.388  9167.52  556.011  7913.21  556.658  890.715   27.262  826.927   29.411 63.78754 40.10286 
1 1 1    3   -8    3 o  360.192   9.4095  1489.39   77.630  1519.33  109.616  1459.25  109.955  363.532   13.175  356.236   13.488 7.296356 18.85521 
1 1 1    3   -8    4 o  273.739   7.8127  860.124   48.977  874.020   69.175  846.155   69.354  275.755   10.965  271.302   11.175 4.453125 15.65576 
1 1 1    3   -8    5 o  1140.10   26.021 15004.40  680.077 14177.25  961.753 15831.63  961.796  1103.18   38.086  1166.83   35.999 -63.64990 52.40744 
1 1 1    3   -8    6 o  351.733   9.2307  1420.39   74.365  1343.54  105.207  1497.12  105.131  341.757   13.455  360.854   12.729 -19.09729 18.52152 
1 1 1    3   -8    7 o  171.807   8.7860  339.542   34.489   0.0000   0.0000  339.542   34.489  ?   ?   171.807   8.7860 0.000000 8.785982 
1 1 1    3   -8    8 o  389.426   14.108  1745.34  125.737   0.0000   0.0000  1745.34  125.737  ?   ?   389.426   14.108 0.000000 14.10769 
1 1 1    3   -8    9 o  284.290   8.0055  927.986   52.122  911.476   73.868  944.357   73.556  281.491   11.471  286.553   11.219 -5.062286 16.04523 
1 1 1    3   -8   10 o  350.206   9.2203  1408.55   73.959  1404.43  104.802  1412.63  104.387  349.342   13.110  350.372   13.019 -1.030060 18.47578 
1 1 1    3   -8   11 o  186.842   6.4548  400.866   27.606  399.332   39.187  402.378   38.897  186.311   9.2035  187.030   9.0993 -0.7183990 12.94225 
1 1 1    3   -8   12 o  961.493   22.099 10663.19  487.105 10526.54  689.065 10799.69  688.675  951.692   31.628  964.152   31.199 -12.45959 44.42635 
1 1 1    3   -8   13 o  447.462   11.133  2298.08  114.202  2077.35  161.646  2518.05  161.367  424.756   16.633  467.886   15.064 -43.12970 22.44057 
1 1 1    3   -8   14 o  228.505   7.1148  599.348   37.225  571.265   52.797  627.106   52.491  222.899   10.361  233.596   9.8241 -10.69719 14.27797 
1 1 1    3   -8   15 o  697.158   23.195  5600.06  370.182  5600.06  370.182   0.0000   0.0000  697.158   23.195  ?   ?  0.000000 23.19474 
1 1 1    3   -8   16 o  1036.73   33.733 12430.64  800.651 12430.64  800.651   0.0000   0.0000  1036.73   33.733  ?   ?  0.000000 33.73320 
1 1 1    3   -8   17 o  319.408   8.6965  1170.88   63.619  1160.00   90.144  1181.68   89.798  317.710   12.401  320.681   12.238 -2.970612 17.42212 
1 1 1    3   -8   18 o  993.493   22.744 11357.20  517.991 11789.09  732.766 10925.81  732.333  1009.90   31.690  971.856   32.918 38.03998 45.69334 
1 1 1    3   -8   19 o  600.032   14.285  4133.75  196.494  4080.95  278.069  4186.42  277.700  595.324   20.405  603.015   20.117 -7.690735 28.65408 
1 1 1    3   -8   20 o  524.586   18.075  3167.55  217.037  3167.55  217.037   0.0000   0.0000  524.586   18.075  ?   ?  0.000000 18.07455 
1 1 1    3   -8   21 o  307.667   12.050  1088.38   84.828   0.0000   0.0000  1088.38   84.828  ?   ?   307.667   12.050 0.000000 12.05040 
1 1 1    3   -8   22 o  406.438   10.377  1897.38   96.603  1908.40  136.742  1886.41  136.493  407.197   14.673  404.835   14.732 2.362000 20.79211 
1 1 1    3   -8   23 o  640.122   21.573  4738.53  316.121   0.0000   0.0000  4738.53  316.121  ?   ?   640.122   21.573 0.000000 21.57310 
1 1 1    3   -8   24 o  671.043   15.841  5189.48  243.688  5156.77  344.625  5222.19  344.629  666.699   22.581  670.971   22.437 -4.271973 31.83261 
1 1 1    3   -8   25 o  264.337   7.7897  802.929   47.152  795.783   66.739  810.051   66.628  262.817   11.102  265.181   10.984 -2.364014 15.61742 
1 1 1    3   -8   26 f  138.405   6.0755  220.263   19.230  226.170   27.384  214.515   27.010  140.038   8.5710  136.357   8.6859 3.681442 12.20273 
1 1 1    3   -8   27 f  174.381   6.4989  349.620   25.934  364.703   36.614  334.434   36.740  177.863   9.0091  170.251   9.4505 7.611359 13.05663 
1 1 1    3   -8   28 f  475.718   16.824  2631.45  183.184  2631.45  183.184   0.0000   0.0000  475.718   16.824  ?   ?  0.000000 16.82373 
1 1 1    3   -8   29 o  240.260   10.528  666.836   57.848  666.836   57.848   0.0000   0.0000  240.260   10.528  ?   ?  0.000000 10.52843 
1 1 1    3   -8   30 o  308.620   8.6173  1097.63   60.907  1126.89   86.118  1068.35   86.153  311.910   12.067  303.598   12.405 8.311981 17.30552 
1 1 1    3   -8   31 o  298.009   8.4485  1024.03   57.660  1042.94   81.480  1005.06   81.606  299.886   11.876  294.311   12.121 5.575165 16.96922 
1 1 1    3   -8   32 o  542.441   13.294  3422.14  165.317  3545.45  233.656  3298.54  233.932  548.039   18.625  527.974   19.360 20.06445 26.86480 
1 1 1    3   -8   33 o   93.802   8.5483  102.361   18.180   0.0000   0.0000  102.361   18.180  ?   ?    93.802   8.5483 0.000000 8.548264 
1 1 1    3   -8   34 o   19.423   8.4002  -0.8794   6.8623   0.0000   0.0000  -0.8794   6.8623  ?   ?    19.423   8.4002 0.000000 8.400170 
1 1 1    3   -8   35 o  400.066   10.434  1858.76   95.610  1985.56  135.110  1731.57  135.316  411.122   14.358  383.169   15.437 27.95346 21.08151 
1 1 1    3   -8   36 o  353.171   9.5453  1447.99   77.210  1527.05  109.187  1368.92  109.197  360.606   13.230  340.910   14.002 19.69574 19.26414 
1 1 1    3   -8   37 o   99.414   6.3499  114.437   14.396  138.880   21.171   93.415   19.633  109.147   8.5288   89.119   9.7701 20.02838 12.96898 
1 1 1    3   -8   38 o  171.986   9.4528  345.717   37.126   0.0000   0.0000  345.717   37.126  ?   ?   171.986   9.4528 0.000000 9.452785 
1 1 1    3   -8   39 o   96.789   6.4820  108.923   14.300  121.380   21.399   98.872   19.221  101.468   9.3028   91.500   9.2923 9.967613 13.14875 
1 1 1    3   -8   40 o  171.413   9.5743  347.198   37.473  347.198   37.473   0.0000   0.0000  171.413   9.5743  ?   ?  0.000000 9.574314 
1 1 1    3   -8   41 o   94.870   6.1270  105.032   13.254  120.936   18.664   88.854   18.825  101.174   8.1151   86.050   9.7124 15.12466 12.65645 
1 1 1    3   -8   42 o  134.644   9.0207  216.416   27.683  216.416   27.683   0.0000   0.0000  134.644   9.0207  ?   ?  0.000000 9.020731 
1 1 1    3   -8   43 o   20.499   8.3124   2.3313   6.0863   1.7756   7.4210   3.4729   10.637   21.724   9.0323   26.333   10.869 -4.609283 14.13202 
1 1 1    3   -8   44 o   50.658   12.916   33.831   15.043   0.0000   0.0000   33.831   15.043  ?   ?    50.658   12.916 0.000000 12.91571 
1 1 1    3   -8   45 o   56.828   7.3292   39.121   9.3261   39.749   12.075   38.192   14.682   56.205   9.7235   53.796   12.188 2.409557 15.59166 
1 1 1    3   -8   46 o   35.841   9.0805   16.366   7.4685   15.791   9.3580   17.375   12.395   35.055   10.681   36.803   12.404 -1.747768 16.36934 
1 1 1    3   -8   47 o   34.830   11.317   15.726   10.345   10.682   13.961   21.868   15.406   32.303   12.760   40.148   13.823 -7.845066 18.81234 
1 1 1    3   -8   48 o   74.282   7.3917   67.848   12.420   68.278   16.377   67.267   19.056   72.467   10.135   70.050   12.316 2.417244 15.94973 
1 1 1    3   -8   49 o   31.102   10.826   12.371   9.4604   14.195   11.959   9.3227   15.465   33.198   12.104   31.501   13.063 1.696489 17.80874 
1 1 1    3   -7    0 o  818.592   19.060  7704.81  357.684  8226.89  505.133  7179.80  506.553  844.318   26.129  788.284   28.076 56.03394 38.35355 
1 1 1    3   -7    1 o  448.963   15.849  2318.15  162.866  2318.15  162.866   0.0000   0.0000  448.963   15.849  ?   ?  0.000000 15.84902 
1 1 1    3   -7    2 o  355.011   13.214  1448.71  107.352  1448.71  107.352   0.0000   0.0000  355.011   13.214  ?   ?  0.000000 13.21377 
1 1 1    3   -7    3 o  971.296   31.680 10915.74  704.451 10915.74  704.451   0.0000   0.0000  971.296   31.680  ?   ?  0.000000 31.67972 
1 1 1    3   -7    4 o  118.954   5.5915  162.594   15.205  145.913   21.416  179.548   21.591  112.483   8.3651  124.897   7.5766 -12.41421 11.28629 
1 1 1    3   -7    5 o  839.852   19.379  8112.00  373.102  8060.88  527.540  8163.17  527.752  835.324   27.587  840.652   27.422 -5.328003 38.89696 
1 1 1    3   -7    6 o  538.762   12.952  3332.38  159.972  3235.18  226.218  3429.62  226.253  530.070   18.645  545.854   18.106 -15.78424 25.98986 
1 1 1    3   -7    7 o  413.567   10.426  1963.93   98.769  2024.90  139.744  1903.06  139.617  419.596   14.550  406.718   15.000 12.87860 20.89737 
1 1 1    3   -7    8 o   89.796   7.6232   93.151   15.544   0.0000   0.0000   93.151   15.544  ?   ?    89.796   7.6232 0.000000 7.623186 
1 1 1    3   -7    9 o  785.134   25.932  7136.96  466.111   0.0000   0.0000  7136.96  466.111  ?   ?   785.134   25.932 0.000000 25.93240 
1 1 1    3   -7   10 o  432.720   10.809  2149.91  107.220  2140.01  151.766  2159.78  151.498  431.077   15.382  433.079   15.283 -2.002380 21.68404 
1 1 1    3   -7   11 o  679.106   15.949  5306.38  248.292  5213.78  351.315  5398.81  350.960  671.430   22.858  683.365   22.433 -11.93433 32.02695 
1 1 1    3   -7   12 o  650.762   15.351  4870.45  229.012  4605.63  324.030  5134.75  323.715  631.237   22.428  666.844   21.203 -35.60663 30.86353 
1 1 1    3   -7   13 o  130.241   5.7768  194.894   17.205  168.416   24.403  221.064   24.261  120.832   8.8716  138.613   7.6647 -17.78156 11.72397 
1 1 1    3   -7   14 o  736.010   17.163  6227.72  289.578  6033.78  409.673  6421.38  409.378  722.884   24.758  745.935   23.971 -23.05182 34.46104 
1 1 1    3   -7   15 o  1019.08   23.341 11957.62  545.292 11314.69  771.330 12599.98  770.988  988.215   34.099  1043.47   32.269 -55.25562 46.94732 
1 1 1    3   -7   16 o  456.095   16.060  2391.79  167.662  2391.79  167.662   0.0000   0.0000  456.095   16.060  ?   ?  0.000000 16.06046 
1 1 1    3   -7   17 o  946.297   30.887 10342.58  669.137 10342.58  669.137   0.0000   0.0000  946.297   30.887  ?   ?  0.000000 30.88666 
1 1 1    3   -7   18 o  737.191   17.191  6242.38  290.518  6047.93  411.026  6436.50  410.685  724.373   24.788  747.435   23.999 -23.06183 34.50260 
1 1 1    3   -7   19 o  779.160   18.104  6976.44  323.375  6675.94  457.492  7276.48  457.150  760.674   26.275  794.406   25.134 -33.73181 36.36052 
1 1 1    3   -7   20 o  843.296   27.726  8214.72  535.272  8214.72  535.272   0.0000   0.0000  843.296   27.726  ?   ?  0.000000 27.72594 
1 1 1    3   -7   21 o  250.831   7.5313  722.226   43.257  727.750   61.260  716.732   61.090  251.605   10.645  249.686   10.698 1.918945 15.09149 
1 1 1    3   -7   22 o  316.453   12.274  1151.68   88.873   0.0000   0.0000  1151.68   88.873  ?   ?   316.453   12.274 0.000000 12.27399 
1 1 1    3   -7   23 o  248.380   10.631  709.650   60.391   0.0000   0.0000  709.650   60.391  ?   ?   248.380   10.631 0.000000 10.63072 
1 1 1    3   -7   24 o  374.345   9.7643  1610.39   83.723  1633.63  118.437  1587.18  118.367  376.565   13.743  371.138   13.937 5.426697 19.57298 
1 1 1    3   -7   25 o  407.318   10.413  1908.15   97.151  2015.83  137.409  1800.52  137.376  418.029   14.360  394.892   15.204 23.13699 20.91315 
1 1 1    3   -7   26 o  471.632   11.689  2560.56  126.383  2536.27  178.629  2584.91  178.836  468.067   16.674  472.579   16.533 -4.511688 23.48105 
1 1 1    3   -7   27 o   89.323   5.9374   91.977   12.089   97.430   17.045   86.458   17.148   91.718   8.1929   86.281   8.7922 5.436523 12.01779 
1 1 1    3   -7   28 o  276.793   8.0165  881.428   50.814  830.804   71.699  932.515   72.025  268.155   11.692  284.237   11.075 -16.08209 16.10415 
1 1 1    3   -7   29 o  362.672   13.642  1524.14  113.215  1524.14  113.215   0.0000   0.0000  362.672   13.642  ?   ?  0.000000 13.64169 
1 1 1    3   -7   30 o  158.262   9.1597  289.477   33.090  289.477   33.090   0.0000   0.0000  158.262   9.1597  ?   ?  0.000000 9.159691 
1 1 1    3   -7   31 o  389.185   10.133  1749.73   90.327  1763.26  127.655  1736.16  127.830  389.180   14.333  386.119   14.467 3.061554 20.36474 
1 1 1    3   -7   32 o  271.195   7.9948  848.057   49.650  886.079   70.266  810.145   70.164  276.454   11.110  264.184   11.614 12.27072 16.07196 
1 1 1    3   -7   33 o  344.438   9.3091  1371.42   73.438  1424.57  103.794  1318.14  103.920  349.675   12.971  336.107   13.515 13.56741 18.73192 
1 1 1    3   -7   34 o  157.612   9.1376  288.027   32.874   0.0000   0.0000  288.027   32.874  ?   ?   157.612   9.1376 0.000000 9.137597 
1 1 1    3   -7   35 o   65.863   9.1120   51.105   13.390   0.0000   0.0000   51.105   13.390  ?   ?    65.863   9.1120 0.000000 9.112043 
1 1 1    3   -7   36 o  129.042   6.3058  192.294   18.597  217.549   26.798  168.829   25.830  136.857   8.5846  120.318   9.4404 16.53925 12.76001 
1 1 1    3   -7   37 o  142.985   6.4031  236.208   20.935  272.543   30.021  201.812   29.209  153.144   8.5855  131.431   9.7641 21.71292 13.00193 
1 1 1    3   -7   38 o  170.128   6.6483  334.891   25.879  372.970   36.803  297.647   36.398  178.871   9.0042  159.419   10.010 19.45193 13.46384 
1 1 1    3   -7   39 o  106.130   8.7142  132.163   21.015   0.0000   0.0000  132.163   21.015  ?   ?   106.130   8.7142 0.000000 8.714230 
1 1 1    3   -7   40 o   20.285   7.8786   3.0668   5.2477 -10.9814   9.1220   10.016   6.4156   17.596   8.3557   29.120   8.8383 -11.52396 12.16279 
1 1 1    3   -7   41 o  103.486   8.6568  126.866   20.349  126.866   20.349   0.0000   0.0000  103.486   8.6568  ?   ?  0.000000 8.656762 
1 1 1    3   -7   42 o   92.793   6.2330  100.824   13.182  111.137   18.645   90.518   18.640   96.591   8.5072   86.675   9.5384 9.916023 12.78097 
1 1 1    3   -7   43 o   53.155   9.7811   34.944   11.480   0.0000   0.0000   34.944   11.480  ?   ?    53.155   9.7811 0.000000 9.781114 
1 1 1    3   -7   44 o   28.280   9.2524   9.4480   6.9088   1.0775   8.6377   24.312   11.510   22.591   9.5888   43.478   11.408 -20.88704 14.90248 
1 1 1    3   -7   45 o   38.644   12.976   19.030   13.565   0.0000   0.0000   19.030   13.565  ?   ?    38.644   12.976 0.000000 12.97590 
1 1 1    3   -7   46 o  100.752   6.5828  121.128   15.121  110.048   20.009  135.881   23.088   94.122   9.3989  104.351   9.7649 -10.22882 13.55339 
1 1 1    3   -7   47 f   44.626   8.5453   25.095   8.4238   22.233   10.239   31.091   14.820   41.049   10.754   47.364   13.172 -6.314632 17.00444 
1 1 1    3   -7   48 o   56.949   8.9819   41.299   11.338   54.527   14.630   21.411   17.939   64.712   10.199   39.511   14.750 25.20162 17.93300 
1 1 1    3   -7   49 o   26.939   9.9148   8.2999   8.0534   1.2363   10.154   20.281   13.224   23.545   10.201   38.076   12.812 -14.53065 16.37676 
1 1 1    3   -6    0 o   86.175   5.6806   85.511   11.160   91.141   15.499   79.451   16.081   88.819   7.6877   82.788   8.5981 6.031036 11.53381 
1 1 1    3   -6    1 o  736.097   17.188  6224.52  290.046  6083.19  409.645  6366.58  410.730  726.430   24.635  743.260   24.138 -16.83020 34.48882 
1 1 1    3   -6    2 o  743.841   17.341  6356.35  295.702  6368.48  417.794  6344.17  418.579  743.312   24.552  741.875   24.646 1.437317 34.78852 
1 1 1    3   -6    3 o  836.613   27.456  8076.83  525.855  8076.83  525.855   0.0000   0.0000  836.613   27.456  ?   ?  0.000000 27.45557 
1 1 1    3   -6    4 o  846.182   27.741  8264.58  537.390  8264.58  537.390   0.0000   0.0000  846.182   27.741  ?   ?  0.000000 27.74052 
1 1 1    3   -6    5 o  365.239   9.4935  1531.19   79.421  1566.12  112.198  1496.10  112.439  369.141   13.280  360.759   13.620 8.381958 19.02286 
1 1 1    3   -6    6 o  381.422   9.7924  1669.99   85.553  1626.42  120.921  1713.67  121.061  376.115   14.049  386.114   13.699 -9.999420 19.62208 
1 1 1    3   -6    7 o  465.969   11.457  2491.72  122.390  2447.13  173.065  2536.33  173.105  461.205   16.395  469.576   16.105 -8.370575 22.98145 
1 1 1    3   -6    8 o  639.842   15.076  4703.34  221.137  4811.52  312.796  4595.24  312.674  646.105   21.147  631.319   21.636 14.78650 30.25433 
1 1 1    3   -6    9 o  114.945   7.8477  152.253   20.555   0.0000   0.0000  152.253   20.555  ?   ?   114.945   7.8477 0.000000 7.847716 
1 1 1    3   -6   10 o  408.991   14.659  1925.39  137.215   0.0000   0.0000  1925.39  137.215  ?   ?   408.991   14.659 0.000000 14.65860 
1 1 1    3   -6   11 o  320.550   8.6607  1179.93   63.584  1211.63   90.054  1148.41   89.790  324.549   12.125  315.928   12.422 8.621094 17.35869 
1 1 1    3   -6   12 o  463.776   11.448  2470.16  121.708  2337.88  172.244  2602.06  171.997  450.390   16.711  475.322   15.807 -24.93188 23.00257 
1 1 1    3   -6   13 o  703.610   16.470  5695.24  265.661  5648.05  375.844  5742.36  375.559  698.995   23.488  704.867   23.274 -5.872070 33.06617 
1 1 1    3   -6   14 o  364.984   9.5153  1529.51   79.547  1521.43  112.612  1537.55  112.383  363.704   13.530  365.637   13.430 -1.932983 19.06392 
1 1 1    3   -6   15 o  1122.89   25.649 14538.77  660.239 13814.80  933.877 15262.25  933.560  1090.32   37.418  1146.83   35.552 -56.51221 51.61472 
1 1 1    3   -6   16 o  660.487   15.553  5009.48  235.499  4650.55  333.191  5367.80  332.901  635.296   22.916  682.826   21.293 -47.52936 31.28121 
1 1 1    3   -6   17 o  360.399   13.411  1492.70  110.604  1492.70  110.604   0.0000   0.0000  360.399   13.411  ?   ?  0.000000 13.41056 
1 1 1    3   -6   18 o  195.839   9.4597  440.911   42.344  440.911   42.344   0.0000   0.0000  195.839   9.4597  ?   ?  0.000000 9.459726 
1 1 1    3   -6   19 o  1097.83   35.698 13961.21  897.214 13961.21  897.214   0.0000   0.0000  1097.83   35.698  ?   ?  0.000000 35.69778 
1 1 1    3   -6   20 o  186.382   6.5452  398.812   27.922  399.600   39.596  398.033   39.381  186.416   9.2949  186.051   9.2624 0.3646545 13.12201 
1 1 1    3   -6   21 o  565.302   19.252  3680.22  249.122   0.0000   0.0000  3680.22  249.122  ?   ?   565.302   19.252 0.000000 19.25156 
1 1 1    3   -6   22 o  376.614   9.7928  1628.67   84.476  1613.32  119.576  1643.96  119.359  374.491   13.953  378.050   13.795 -3.558807 19.62135 
1 1 1    3   -6   23 o  164.778   8.9199  312.483   33.569   0.0000   0.0000  312.483   33.569  ?   ?   164.778   8.9199 0.000000 8.919905 
1 1 1    3   -6   24 o  396.105   14.438  1807.77  130.887   0.0000   0.0000  1807.77  130.887  ?   ?   396.105   14.438 0.000000 14.43831 
1 1 1    3   -6   25 o  356.284   9.4230  1459.10   76.896  1430.52  108.736  1487.69  108.758  352.254   13.490  359.273   13.228 -7.018829 18.89332 
1 1 1    3   -6   26 o  300.119   8.4094  1035.40   57.800  1068.18   81.660  1002.48   81.825  304.427   11.723  294.844   12.132 9.583099 16.87030 
1 1 1    3   -6   27 o  403.530   10.347  1874.90   95.638  1791.26  135.097  1958.93  135.408  393.439   15.006  411.626   14.372 -18.18671 20.77805 
1 1 1    3   -6   28 o  589.006   14.166  4010.85  191.275  4060.83  270.388  3960.79  270.618  589.833   20.026  582.369   20.301 7.463867 28.51624 
1 1 1    3   -6   29 o  707.011   16.751  5809.33  271.501  5839.10  383.803  5779.50  384.117  703.524   23.832  699.798   23.979 3.726074 33.80765 
1 1 1    3   -6   30 o  376.952   14.045  1649.26  121.157  1649.26  121.157   0.0000   0.0000  376.952   14.045  ?   ?  0.000000 14.04500 
1 1 1    3   -6   31 o  134.950   8.9300  210.771   27.471  210.771   27.471   0.0000   0.0000  134.950   8.9300  ?   ?  0.000000 8.930035 
1 1 1    3   -6   32 o  609.044   14.724  4323.58  205.583  4540.02  290.578  4106.67  290.898  618.984   20.506  587.588   21.633 31.39636 29.80732 
1 1 1    3   -6   33 o  135.225   6.2331  210.749   19.270  208.453   27.662  212.914   26.861  134.078   9.0527  135.572   8.6884 -1.494141 12.54750 
1 1 1    3   -6   34 o   82.022   6.3240   77.865   11.799   81.799   17.543   74.615   15.945   83.626   9.3086   79.904   8.8530 3.721992 12.84622 
1 1 1    3   -6   35 o  170.889   9.2992  338.827   36.293   0.0000   0.0000  338.827   36.293  ?   ?   170.889   9.2992 0.000000 9.299189 
1 1 1    3   -6   36 o   98.578   8.6141  113.245   19.271   0.0000   0.0000  113.245   19.271  ?   ?    98.578   8.6141 0.000000 8.614093 
1 1 1    3   -6   37 o  135.798   9.1121  214.783   28.203  214.783   28.203   0.0000   0.0000  135.798   9.1121  ?   ?  0.000000 9.112105 
1 1 1    3   -6   38 o   84.920   6.3626   83.696   12.296   80.825   18.189   86.112   16.687   82.744   9.7779   85.712   8.6090 -2.968307 13.02776 
1 1 1    3   -6   39 o  108.464   6.3823  136.502   15.799  158.111   23.325  118.181   21.477  116.148   8.8261  100.146   9.4673 16.00134 12.94336 
1 1 1    3   -6   40 o  117.102   8.6669  161.303   23.101  161.303   23.101   0.0000   0.0000  117.102   8.6669  ?   ?  0.000000 8.666901 
1 1 1    3   -6   41 f  131.321   6.2159  200.763   18.660  205.870   26.164  195.478   26.619  132.024   8.6933  128.455   9.0983 3.569458 12.58382 
1 1 1    3   -6   43 o   39.160   11.091   19.239   10.407   19.239   10.407   0.0000   0.0000   39.160   11.091  ?   ?  0.000000 11.09117 
1 1 1    3   -6   44 o   16.168   6.9956  -0.3920   4.7635   14.133   7.0262 -12.7475   6.4802   33.683   8.9484   12.930   6.3484 20.75346 10.97161 
1 1 1    3   -6   45 o   85.721   6.8172   87.605   13.286   79.593   17.000  100.182   21.298   80.303   9.4128   89.384   10.600 -9.080818 14.17594 
1 1 1    3   -6   46 o   45.120   13.364   27.637   14.803   0.0000   0.0000   27.637   14.803  ?   ?    45.120   13.364 0.000000 13.36405 
1 1 1    3   -6   47 o   72.562   7.4913   64.090   12.282   36.143   16.679   97.202   18.155   50.747   13.920   88.361   9.0922 -37.61395 16.62665 
1 1 1    3   -6   48 o   37.270   10.245   18.394   9.0235   17.399   11.159   20.274   15.338   36.103   11.755   38.611   13.755 -2.507778 18.09414 
1 1 1    3   -6   49 o   40.599   9.7741   21.830   8.9870   17.080   11.490   29.315   14.424   35.561   11.942   45.087   13.149 -9.525764 17.76256 
1 1 1    3   -5    0 o  528.103   18.320  3208.26  221.460  3208.26  221.460   0.0000   0.0000  528.103   18.320  ?   ?  0.000000 18.32047 
1 1 1    3   -5    1 o  725.312   16.935  6042.47  281.582  5388.40  397.679  6700.08  398.756  683.584   25.421  762.781   22.830 -79.19745 34.16773 
1 1 1    3   -5    2 o  504.037   12.323  2915.21  142.391  2819.96  201.048  3011.08  201.697  495.128   17.741  511.703   17.219 -16.57523 24.72327 
1 1 1    3   -5    3 o   99.412   5.5189  113.651   12.528  119.180   17.608  107.983   17.828  101.664   7.6106   96.698   8.1173 4.965576 11.12713 
1 1 1    3   -5    4 o  1205.18   39.086 16849.89  1078.46 16849.89  1078.46   0.0000   0.0000  1205.18   39.086  ?   ?  0.000000 39.08648 
1 1 1    3   -5    5 o  826.073   27.106  7872.32  512.624  7872.32  512.624   0.0000   0.0000  826.073   27.106  ?   ?  0.000000 27.10629 
1 1 1    3   -5    6 o  664.356   22.156  5083.79  336.970   0.0000   0.0000  5083.79  336.970  ?   ?   664.356   22.156 0.000000 22.15643 
1 1 1    3   -5    7 o  285.349   7.9980  934.527   52.267  865.100   73.834  1004.27   74.000  274.318   11.768  295.652   10.937 -21.33420 16.06591 
1 1 1    3   -5    8 o  177.948   6.2778  363.538   25.569  355.698   36.143  371.395   36.179  175.866   8.9946  179.727   8.8078 -3.860352 12.58891 
1 1 1    3   -5    9 o  881.857   20.301  8951.34  410.404  9386.89  580.458  8515.97  580.341  900.893   28.140  857.641   29.562 43.25232 40.81393 
1 1 1    3   -5   10 o  544.622   18.579  3417.77  231.619   0.0000   0.0000  3417.77  231.619  ?   ?   544.622   18.579 0.000000 18.57877 
1 1 1    3   -5   11 o  447.831   15.768  2309.64  161.624   0.0000   0.0000  2309.64  161.624  ?   ?   447.831   15.768 0.000000 15.76777 
1 1 1    3   -5   12 o  833.281   19.289  8003.71  368.475  7894.89  521.232  8112.42  520.972  824.734   27.608  836.178   27.214 -11.44385 38.76594 
1 1 1    3   -5   13 o  271.065   7.7866  843.628   48.336  819.719   68.451  867.406   68.263  266.948   11.210  274.645   10.864 -7.697052 15.61066 
1 1 1    3   -5   14 f  972.057   22.324 10897.12  497.455 10851.63  703.633 10942.58  703.383  966.493   31.801  970.598   31.654 -4.104919 44.86985 
1 1 1    3   -5   15 o  465.501   11.491  2487.00  122.627  2363.41  173.560  2610.19  173.281  453.152   16.736  476.347   15.891 -23.19501 23.07819 
1 1 1    3   -5   16 o  901.669   20.746  9350.93  428.821  9171.27  606.603  9530.41  606.287  890.870   29.744  908.307   29.155 -17.43701 41.64987 
1 1 1    3   -5   17 f  433.105   10.862  2153.21  107.757  2112.56  152.540  2193.70  152.242  428.665   15.548  436.857   15.225 -8.191650 21.76141 
1 1 1    3   -5   18 o  1131.33   36.726 14821.51  951.247 14821.51  951.247   0.0000   0.0000  1131.33   36.726  ?   ?  0.000000 36.72646 
1 1 1    3   -5   19 o  789.711   26.034  7191.36  470.672  7191.36  470.672   0.0000   0.0000  789.711   26.034  ?   ?  0.000000 26.03423 
1 1 1    3   -5   21 o  490.127   12.013  2757.16  134.978  2739.05  190.986  2775.24  190.790  487.885   17.102  491.116   16.972 -3.230682 24.09424 
1 1 1    3   -5   22 o  331.557   8.9367  1262.06   67.864  1286.05   96.035  1238.13   95.912  334.438   12.548  328.120   12.775 6.317932 17.90726 
1 1 1    3   -5   23 o  465.154   11.520  2484.50  122.842  2500.06  173.767  2468.96  173.682  465.910   16.294  462.986   16.390 2.924042 23.11124 
1 1 1    3   -5   24 o  238.315   10.418  653.465   56.780   0.0000   0.0000  653.465   56.780  ?   ?   238.315   10.418 0.000000 10.41827 
1 1 1    3   -5   25 o  162.126   8.9829  302.754   33.256   0.0000   0.0000  302.754   33.256  ?   ?   162.126   8.9829 0.000000 8.982892 
1 1 1    3   -5   26 o  372.608   9.7426  1596.78   83.148  1590.75  117.516  1602.82  117.664  371.268   13.831  372.683   13.796 -1.414459 19.53564 
1 1 1    3   -5   27 o  458.501   11.433  2420.61  120.166  2431.90  169.873  2409.31  170.008  458.246   16.196  456.083   16.286 2.162537 22.96861 
1 1 1    3   -5   28 o  437.327   11.031  2204.67  110.501  2134.01  156.136  2275.57  156.408  428.950   15.906  443.122   15.421 -14.17163 22.15357 
1 1 1    3   -5   29 o  311.929   8.6479  1120.14   61.780  1119.58   87.335  1120.70   87.405  311.168   12.267  311.323   12.271 -0.1548157 17.35102 
1 1 1    3   -5   30 o  190.253   6.7308  416.444   29.310  419.338   41.634  413.599   41.269  190.553   9.5613  189.244   9.5436 1.309021 13.50922 
1 1 1    3   -5   31 o  225.780   7.2418  586.914   37.434  606.918   53.029  567.044   52.851  229.118   10.121  221.387   10.443 7.731400 14.54283 
1 1 1    3   -5   32 o  258.536   11.044  774.618   65.304  774.618   65.304   0.0000   0.0000  258.536   11.044  ?   ?  0.000000 11.04386 
1 1 1    3   -5   33 f   94.149   6.1306  102.355   13.160  105.781   19.313   99.385   17.979   95.332   8.9417   92.436   8.5827 2.895279 12.39421 
1 1 1    3   -5   34 o   48.789   7.4583   28.048   8.0773   27.602   12.713   28.350   10.460   47.826   11.694   48.674   9.7148 -0.8474770 15.20311 
1 1 1    3   -5   35 o   82.968   6.3634   79.699   12.011   98.600   17.822   63.971   16.257   92.007   8.5474   73.694   9.8710 18.31316 13.05736 
1 1 1    3   -5   36 o   76.713   9.0406   69.033   15.594   0.0000   0.0000   69.033   15.594  ?   ?    76.713   9.0406 0.000000 9.040604 
1 1 1    3   -5   38 o  249.487   7.7231  721.308   44.118  765.385   62.187  676.644   62.600  255.771   10.629  240.090   11.406 15.68130 15.59109 
1 1 1    3   -5   39 o  134.336   6.2389  208.988   19.161  211.569   27.041  206.385   27.154  134.484   8.8197  132.773   8.9741 1.711731 12.58258 
1 1 1    3   -5   40 o   43.224   10.579   22.913   10.396   22.913   10.396   0.0000   0.0000   43.224   10.579  ?   ?  0.000000 10.57905 
1 1 1    3   -5   41 o   50.565   6.9959   30.327   7.8924   21.642   11.581   37.859   10.785   41.848   11.646   56.159   8.6547 -14.31174 14.50997 
1 1 1    3   -5   42 o  122.531   6.1934  175.281   17.341  168.193   24.091  182.902   24.980  118.876   8.9047  124.021   8.8443 -5.144302 12.55055 
1 1 1    3   -5   43 o   67.183   9.0394   54.689   13.569   54.689   13.569   0.0000   0.0000   67.183   9.0394  ?   ?  0.000000 9.039436 
1 1 1    3   -5   44 o   41.587   10.372   21.893   9.8547   21.893   9.8547   0.0000   0.0000   41.587   10.372  ?   ?  0.000000 10.37215 
1 1 1    3   -5   45 o   46.881   8.1094   27.027   8.4001   30.047   11.244   23.213   12.636   48.548   10.415   42.138   12.312 6.410797 16.12639 
1 1 1    3   -5   46 o   94.207   6.8984  106.183   14.795  108.983   20.198  102.941   21.732   93.708   9.5350   90.166   10.723 3.542091 14.34953 
1 1 1    3   -5   47 o   55.290   13.799   42.510   17.434   0.0000   0.0000   42.510   17.434  ?   ?    55.290   13.799 0.000000 13.79935 
1 1 1    3   -5   48 o   16.383   7.5465  -4.1736   6.5533  -4.2895   8.0082  -3.9386   11.402   18.369   8.4175   22.446   10.192 -4.076704 13.21868 
1 1 1    3   -5   49 o   57.279   8.8051   41.788   11.192   43.675   14.463   38.969   17.672   56.672   11.525   51.126   14.444 5.546040 18.47851 
1 1 1    3   -4    0 o  496.786   12.360  2831.95  140.758  2741.83  198.769  2922.61  199.357  488.208   17.790  504.117   17.276 -15.90906 24.79794 
1 1 1    3   -4    1 o  956.690   22.056 10527.74  483.714 10778.80  683.642 10276.04  684.509  965.917   30.914  942.904   31.713 23.01324 44.28698 
1 1 1    3   -4    2 o  694.037   16.291  5531.81  259.202  5010.63  366.170  6055.27  366.965  659.323   24.268  725.215   22.099 -65.89227 32.82175 
1 1 1    3   -4    3 o  965.529   22.162 10723.68  490.544 10681.91  693.471 10765.51  693.997  961.402   31.507  965.186   31.407 -3.783691 44.48714 
1 1 1    3   -4    4 o  1121.61   25.563 14488.00  657.293 13902.24  929.323 15074.34  929.783  1095.25   37.067  1141.02   35.590 -45.76965 51.38617 
1 1 1    3   -4    5 f  598.351   20.176  4120.54  276.352  4120.54  276.352   0.0000   0.0000  598.351   20.176  ?   ?  0.000000 20.17570 
1 1 1    3   -4    6 o  690.096   22.923  5485.53  362.135  5485.53  362.135   0.0000   0.0000  690.096   22.923  ?   ?  0.000000 22.92265 
1 1 1    3   -4    7 o  586.010   13.942  3942.08  187.296  4054.95  264.724  3828.96  265.028  593.602   19.480  576.733   20.076 16.86902 27.97358 
1 1 1    3   -4    8 o  852.212   19.637  8351.31  383.643  8170.72  542.453  8532.02  542.653  841.065   28.174  859.617   27.573 -18.55206 39.42112 
1 1 1    3   -4    9 o  1456.83   33.124 24575.17  1106.25 24247.85  1564.43 24902.53  1564.52  1438.70   47.499  1458.44   46.855 -19.73389 66.71990 
1 1 1    3   -4   10 o  1237.66   28.215 17709.14  800.526 18073.73  1132.16 17344.61  1132.07  1244.51   39.734  1218.66   40.579 25.85059 56.79293 
1 1 1    3   -4   11 o   61.703   5.3019   43.978   7.4270   45.290   10.519   42.674   10.488   62.387   7.5055   60.502   7.7386 1.885483 10.78044 
1 1 1    3   -4   12 o  601.618   20.312  4178.39  279.732   0.0000   0.0000  4178.39  279.732  ?   ?   601.618   20.312 0.000000 20.31170 
1 1 1    3   -4   13 o  674.257   22.528  5255.36  347.728   0.0000   0.0000  5255.36  347.728  ?   ?   674.257   22.528 0.000000 22.52810 
1 1 1    3   -4   14 f  497.222   12.125  2839.21  138.207  2795.97  195.555  2882.35  195.354  492.631   17.343  500.233   17.060 -7.601715 24.32764 
1 1 1    3   -4   15 o  480.270   11.785  2647.73  129.749  2576.28  183.627  2718.97  183.360  473.076   16.959  486.074   16.479 -12.99780 23.64692 
1 1 1    3   -4   16 o  285.501   8.0615  935.549   52.709  943.004   74.671  928.144   74.413  286.447   11.394  284.174   11.446 2.273010 16.15041 
1 1 1    3   -4   17 o  353.445   13.211  1435.68  106.856  1435.68  106.856   0.0000   0.0000  353.445   13.211  ?   ?  0.000000 13.21126 
1 1 1    3   -4   18 o  331.357   8.9069  1260.11   67.597  1229.67   95.732  1290.37   95.461  327.105   12.791  335.117   12.448 -8.011078 17.84817 
1 1 1    3   -4   19 o  1085.04   24.769 13553.50  616.106 13513.39  871.483 13593.59  871.129  1080.47   35.231  1083.71   35.111 -3.240845 49.73957 
1 1 1    3   -4   21 o  467.764   16.415  2517.04  175.748  2517.04  175.748   0.0000   0.0000  467.764   16.415  ?   ?  0.000000 16.41493 
1 1 1    3   -4   22 o  409.855   10.427  1928.90   97.890  1851.78  138.477  2005.94  138.399  401.175   15.084  417.623   14.478 -16.44821 20.90788 
1 1 1    3   -4   23 o  745.435   17.395  6394.24  297.260  6464.76  420.404  6323.73  420.373  747.692   24.560  739.409   24.835 8.282349 34.92849 
1 1 1    3   -4   24 o  794.479   18.482  7276.32  336.604  7085.06  475.977  7467.66  476.082  781.148   26.619  802.251   25.920 -21.10223 37.15415 
1 1 1    3   -4   25 o  395.555   14.441  1803.97  130.725   0.0000   0.0000  1803.97  130.725  ?   ?   395.555   14.441 0.000000 14.44055 
1 1 1    3   -4   26 o  150.038   8.7943  259.462   30.116   0.0000   0.0000  259.462   30.116  ?   ?   150.038   8.7943 0.000000 8.794333 
1 1 1    3   -4   27 o  279.090   8.0657  895.515   51.550  880.043   73.033  910.876   72.773  276.225   11.559  281.067   11.318 -4.841187 16.17697 
1 1 1    3   -4   28 o  390.689   10.110  1757.96   90.474  1735.79  127.848  1780.21  128.052  387.258   14.426  392.231   14.265 -4.973022 20.28799 
1 1 1    3   -4   29 o  415.823   10.620  1993.73  101.151  2088.61  142.969  1898.63  143.130  424.461   14.715  404.433   15.466 20.02832 21.34804 
1 1 1    3   -4   30 o  214.829   7.0666  530.998   34.755  571.987   49.280  490.439   49.021  222.617   9.6795  205.989   10.415 16.62756 14.21840 
1 1 1    3   -4   31 o  307.177   8.5869  1087.50   60.409  1139.94   85.398  1034.97   85.464  313.720   11.896  298.741   12.507 14.97925 17.26065 
1 1 1    3   -4   32 o  271.435   7.9794  849.224   49.598  876.093   70.079  822.258   70.204  274.979   11.140  266.281   11.528 8.698212 16.03112 
1 1 1    3   -4   33 f  352.710   13.442  1449.52  108.487  1449.52  108.487   0.0000   0.0000  352.710   13.442  ?   ?  0.000000 13.44172 
1 1 1    3   -4   34 o  133.668   6.2706  205.990   19.161  210.702   27.739  201.691   26.500  134.777   9.0301  131.888   8.8153 2.889114 12.61948 
1 1 1    3   -4   35 o  254.515   7.7526  747.797   45.180  779.015   63.942  716.671   63.848  258.924   10.796  248.183   11.251 10.74089 15.59327 
1 1 1    3   -4   36 o  252.033   7.7427  733.943   44.682  781.613   63.188  686.267   63.192  259.182   10.658  242.571   11.396 16.61108 15.60269 
1 1 1    3   -4   37 o   65.274   9.3970   50.390   13.657   0.0000   0.0000   50.390   13.657  ?   ?    65.274   9.3970 0.000000 9.397037 
1 1 1    3   -4   38 o   13.703   6.4557  -5.7952   5.2455   0.0000   0.0000  -5.7952   5.2455  ?   ?    13.703   6.4557 0.000000 6.455701 
1 1 1    3   -4   39 o  174.097   9.3996  354.714   37.375  354.714   37.375   0.0000   0.0000  174.097   9.3996  ?   ?  0.000000 9.399575 
1 1 1    3   -4   40 o  117.242   6.1270  159.542   16.411  146.683   23.171  172.484   23.245  111.547   9.1415  121.263   8.4140 -9.715973 12.42424 
1 1 1    3   -4   41 o  160.930   9.4472  306.608   34.700   0.0000   0.0000  306.608   34.700  ?   ?   160.930   9.4472 0.000000 9.447248 
1 1 1    3   -4   42 o   62.782   6.4783   46.416   9.1901   56.662   12.749   35.333   13.259   68.912   8.2330   53.272   11.213 15.64011 13.91075 
1 1 1    3   -4   43 o   85.224   6.1146   85.194   11.867   99.501   16.697   70.592   16.869   91.403   8.0507   76.119   9.9016 15.28471 12.76147 
1 1 1    3   -4   44 o   75.035   8.8705   68.338   14.964   68.338   14.964   0.0000   0.0000   75.035   8.8705  ?   ?  0.000000 8.870506 
1 1 1    3   -4   45 o  126.639   8.9474  195.000   25.808  195.000   25.808   0.0000   0.0000  126.639   8.9474  ?   ?  0.000000 8.947422 
1 1 1    3   -4   46 o   38.997   9.5308   19.381   8.4472   19.940   12.174   18.863   11.731   39.114   12.230   38.170   12.015 0.9438744 17.14419 
1 1 1    3   -4   47 o   54.192   8.4432   36.486   10.148   23.522   13.155   55.533   15.945   41.804   12.649   65.515   11.007 -23.71181 16.76771 
1 1 1    3   -4   48 f   46.904   13.998   31.577   16.192   0.0000   0.0000   31.577   16.192  ?   ?    46.904   13.998 0.000000 13.99802 
1 1 1    3   -4   49 o   46.363   13.336   30.939   14.932   0.0000   0.0000   30.939   14.932  ?   ?    46.363   13.336 0.000000 13.33592 
1 1 1    3   -3    0 o  453.937   11.593  2365.73  120.538  2516.38  170.368  2214.72  170.565  467.851   15.908  438.782   16.989 29.06860 23.27405 
1 1 1    3   -3    1 o  839.742   19.540  8105.15  376.162  8020.51  531.803  8189.89  532.144  833.701   27.865  842.523   27.589 -8.821838 39.21197 
1 1 1    3   -3    2 o  161.821   6.4826  300.724   24.000  314.153   33.755  286.996   34.129  165.263   8.9431  157.901   9.4721 7.362640 13.02687 
1 1 1    3   -3    3 o  652.991   15.462  4895.95  231.455  4907.16  327.026  4884.70  327.628  652.807   21.883  651.298   21.975 1.509399 31.01238 
1 1 1    3   -3    4 o  649.812   15.356  4848.29  228.754  4936.94  323.287  4759.40  323.727  654.829   21.565  642.876   21.998 11.95343 30.80573 
1 1 1    3   -3    5 o  1006.43   23.050 11654.95  531.805 11983.47  751.870 11326.05  752.301  1018.14   32.254  989.533   33.211 28.60364 46.29556 
1 1 1    3   -3    6 o  458.707   16.078  2419.29  168.806  2419.29  168.806   0.0000   0.0000  458.707   16.078  ?   ?  0.000000 16.07771 
1 1 1    3   -3    7 o  268.097   10.911  825.938   66.919  825.938   66.919   0.0000   0.0000  268.097   10.911  ?   ?  0.000000 10.91101 
1 1 1    3   -3    8 o  631.409   21.136  4590.88  305.508  4590.88  305.508   0.0000   0.0000  631.409   21.136  ?   ?  0.000000 21.13615 
1 1 1    3   -3    9 o  1810.15   41.211 38113.13  1710.11 40120.36  2418.35 36105.54  2418.57  1843.92   57.280  1746.25   60.508 97.67297 83.31987 
1 1 1    3   -3   10 o  1023.83   23.429 12081.27  549.898 12008.30  777.637 12154.25  777.709  1017.33   33.389  1023.57   33.188 -6.244568 47.07708 
1 1 1    3   -3   11 o  487.701   11.911  2730.98  133.171  2664.40  188.352  2797.54  188.314  480.981   17.109  492.923   16.689 -11.94199 23.90093 
1 1 1    3   -3   12 o  198.570   6.5946  452.736   29.978  474.685   42.438  430.876   42.351  203.177   9.1347  193.522   9.5761 9.655075 13.23425 
1 1 1    3   -3   13 o  496.376   17.186  2839.88  195.268   0.0000   0.0000  2839.88  195.268  ?   ?   496.376   17.186 0.000000 17.18612 
1 1 1    3   -3   14 o  366.506   13.510  1545.55  113.316   0.0000   0.0000  1545.55  113.316  ?   ?   366.506   13.510 0.000000 13.50997 
1 1 1    3   -3   15 o  791.400   18.352  7205.66  332.957  7247.85  470.972  7163.50  470.774  791.826   25.981  787.164   26.125 4.662476 36.84431 
1 1 1    3   -3   16 o  779.911   25.734  7019.83  459.461  7019.83  459.461   0.0000   0.0000  779.911   25.734  ?   ?  0.000000 25.73353 
1 1 1    3   -3   17 o  708.428   16.560  5763.98  268.945  5655.03  380.493  5872.77  380.198  700.573   23.726  714.020   23.258 -13.44714 33.22451 
1 1 1    3   -3   18 o  750.904   17.471  6476.40  300.752  6387.48  425.481  6565.20  425.175  744.520   24.964  754.875   24.602 -10.35516 35.04971 
1 1 1    3   -3   19 o  649.278   21.722  4853.40  322.864   0.0000   0.0000  4853.40  322.864  ?   ?   649.278   21.722 0.000000 21.72207 
1 1 1    3   -3   20 o  499.847   12.205  2867.08  139.853  2745.96  197.907  2987.91  197.657  488.549   17.700  509.722   16.939 -21.17307 24.49923 
1 1 1    3   -3   21 o  969.592   31.673 10880.62  703.066 10880.62  703.066   0.0000   0.0000  969.592   31.673  ?   ?  0.000000 31.67312 
1 1 1    3   -3   22 o  450.835   15.935  2338.70  164.428  2338.70  164.428   0.0000   0.0000  450.835   15.935  ?   ?  0.000000 15.93466 
1 1 1    3   -3   23 o  220.281   7.0490  557.108   35.550  484.535   50.149  630.419   50.403  205.177   10.699  234.202   9.4071 -29.02423 14.24640 
1 1 1    3   -3   24 o  866.747   20.056  8667.06  398.499  8366.28  563.497  8967.98  563.629  848.104   29.026  878.537   28.021 -30.43280 40.34467 
1 1 1    3   -3   25 o  531.903   12.898  3254.36  157.272  3247.04  222.311  3261.70  222.522  530.047   18.323  531.248   18.299 -1.201721 25.89571 
1 1 1    3   -3   26 o  547.881   18.872  3477.56  236.681   0.0000   0.0000  3477.56  236.681  ?   ?   547.881   18.872 0.000000 18.87235 
1 1 1    3   -3   27 o  242.197   10.559  676.110   58.483   0.0000   0.0000  676.110   58.483  ?   ?   242.197   10.559 0.000000 10.55855 
1 1 1    3   -3   28 o  165.627   6.4126  315.417   24.302  344.543   34.632  287.160   34.111  172.892   8.7663  157.719   9.4781 15.17365 12.91056 
1 1 1    3   -3   29 o  161.727   6.4061  300.842   23.704  313.008   33.967  289.292   33.094  164.695   9.0310  158.298   9.1588 6.396912 12.86246 
1 1 1    3   -3   30 o  430.642   10.924  2140.53  107.758  2196.61  152.258  2084.24  152.529  434.810   15.299  423.361   15.743 11.44977 21.95248 
1 1 1    3   -3   31 o   85.781   6.1077   84.966   11.932  101.236   17.581   71.073   16.246   93.414   8.2961   77.995   9.2674 15.41968 12.43826 
1 1 1    3   -3   32 o  218.342   7.1538  549.068   35.759  552.261   50.688  545.904   50.455  218.451   10.149  217.184   10.162 1.266129 14.36244 
1 1 1    3   -3   33 o  181.922   6.6569  381.239   27.715  382.829   39.218  379.652   39.173  181.848   9.4399  181.084   9.4694 0.7636719 13.37089 
1 1 1    3   -3   34 o  290.740   11.819  982.818   78.612  982.818   78.612   0.0000   0.0000  290.740   11.819  ?   ?  0.000000 11.81931 
1 1 1    3   -3   35 o   54.102   11.041   35.169   13.230   35.169   13.230   0.0000   0.0000   54.102   11.041  ?   ?  0.000000 11.04103 
1 1 1    3   -3   36 o   58.463   10.813   40.928   13.959   40.928   13.959   0.0000   0.0000   58.463   10.813  ?   ?  0.000000 10.81343 
1 1 1    3   -3   37 o   55.850   11.939   37.764   14.823   37.764   14.823   0.0000   0.0000   55.850   11.939  ?   ?  0.000000 11.93909 
1 1 1    3   -3   39 o  182.152   9.6926  388.573   40.328   0.0000   0.0000  388.573   40.328  ?   ?   182.152   9.6926 0.000000 9.692591 
1 1 1    3   -3   40 o   53.434   10.076   34.610   11.890   0.0000   0.0000   34.610   11.890  ?   ?    53.434   10.076 0.000000 10.07620 
1 1 1    3   -3   41 o   61.126   6.6149   43.923   9.1218   60.664   13.259   28.879   12.569   71.521   8.2371   48.241   11.524 23.28070 14.16514 
1 1 1    3   -3   42 o   73.728   6.1439   63.669   10.290   65.083   14.481   62.228   14.624   73.763   8.7331   71.993   9.0611 1.769875 12.58452 
1 1 1    3   -3   43 o   50.476   7.4067   30.558   8.3158   24.108   10.904   39.527   12.857   43.792   10.903   56.532   10.300 -12.74009 14.99920 
1 1 1    3   -3   44 o   46.173   7.2917   25.745   7.4622   28.215   9.9024   22.498   11.352   47.674   9.3950   41.995   11.470 5.678894 14.82643 
1 1 1    3   -3   45 o   76.459   9.4609   72.024   16.230   72.024   16.230   0.0000   0.0000   76.459   9.4609  ?   ?  0.000000 9.460892 
1 1 1    3   -3   46 o  127.617   9.4088  200.565   27.332  200.565   27.332   0.0000   0.0000  127.617   9.4088  ?   ?  0.000000 9.408751 
1 1 1    3   -3   47 o   56.337   7.8191   38.940   9.8265   41.187   13.904   36.698   13.889   56.174   11.190   52.598   11.809 3.576054 16.26882 
1 1 1    3   -3   48 o   69.934   7.5814   59.992   11.960   61.148   16.167   58.595   17.776   68.568   10.629   65.888   12.219 2.679962 16.19488 
1 1 1    3   -3   49 o   37.047   13.669   18.197   15.323   0.0000   0.0000   18.197   15.323  ?   ?    37.047   13.669 0.000000 13.66922 
1 1 1    3   -2    0 f  829.880   19.380  7915.57  368.698  7496.51  521.063  8335.77  521.774  805.897   28.248  850.152   26.806 -44.25507 38.94210 
1 1 1    3   -2    1 o  438.371   11.290  2206.19  113.359  2316.86  160.251  2095.34  160.377  448.923   15.595  426.823   16.421 22.09937 22.64655 
1 1 1    3   -2    2 o  1496.68   34.030 25892.32  1167.59 22899.65  1651.11 28885.78  1651.33  1399.08   51.568  1574.87   45.788 -175.7938 68.96223 
1 1 1    3   -2    3 o  555.144   13.492  3537.17  171.707  3655.31  242.557  3418.49  243.105  563.676   18.797  545.014   19.489 18.66205 27.07673 
1 1 1    3   -2    4 o  1283.27   29.177 18992.78  858.330 17887.86  1213.56 20098.78  1214.16  1240.30   42.745  1315.83   40.299 -75.53235 58.74627 
1 1 1    3   -2    5 o  595.991   14.210  4077.44  194.150  3965.61  274.335  4189.64  274.806  586.951   20.419  603.385   19.894 -16.43457 28.50842 
1 1 1    3   -2    6 o  1048.29   23.940 12648.65  575.308 12174.58  813.349 13123.32  813.867  1025.56   34.645  1065.18   33.371 -39.62537 48.10291 
1 1 1    3   -2    7 o  708.297   16.541  5761.89  268.582  5731.84  379.600  5792.02  380.066  705.346   23.509  709.057   23.414 -3.711304 33.17951 
1 1 1    3   -2    8 o  224.600   9.8733  579.754   50.711  579.754   50.711   0.0000   0.0000  224.600   9.8733  ?   ?  0.000000 9.873266 
1 1 1    3   -2    9 o  313.960   12.050  1132.87   86.565  1132.87   86.565   0.0000   0.0000  313.960   12.050  ?   ?  0.000000 12.04970 
1 1 1    3   -2   10 o  732.002   17.044  6158.83  286.009  6095.24  404.346  6222.49  404.610  726.775   24.303  734.378   24.066 -7.602844 34.20272 
1 1 1    3   -2   11 o  225.554   7.0027  584.026   36.165  605.392   51.120  562.619   51.170  229.488   9.7392  221.191   10.118 8.296951 14.04384 
1 1 1    3   -2   12 f  339.735   9.0116  1325.40   70.122  1238.05   99.157  1412.79   99.179  327.987   13.215  350.488   12.363 -22.50101 18.09625 
1 1 1    3   -2   13 o  466.874   11.501  2503.38  123.089  2438.03  174.129  2568.64  174.020  459.961   16.541  472.203   16.099 -12.24130 23.08217 
1 1 1    3   -2   14 o  841.005   27.709  8201.96  533.482   0.0000   0.0000  8201.96  533.482  ?   ?   841.005   27.709 0.000000 27.70865 
1 1 1    3   -2   16 o  720.380   16.818  5963.38  277.732  5844.53  392.897  6082.09  392.648  711.814   24.112  726.245   23.616 -14.43109 33.75066 
1 1 1    3   -2   17 o  854.638   19.716  8396.02  386.273  8166.94  546.413  8624.86  546.133  841.145   28.377  864.594   27.589 -23.44983 39.57851 
1 1 1    3   -2   18 o  696.961   23.155  5594.00  369.441   0.0000   0.0000  5594.00  369.441  ?   ?   696.961   23.155 0.000000 23.15475 
1 1 1    3   -2   19 o  1079.03   24.638 13401.66  609.460 13094.83  862.072 13708.25  861.742  1063.66   35.404  1088.56   34.576 -24.89624 49.48673 
1 1 1    3   -2   20 o  717.920   16.771  5920.32  276.013  5896.19  390.476  5944.42  390.206  715.287   23.846  718.228   23.732 -2.941345 33.64290 
1 1 1    3   -2   21 o  798.191   18.508  7324.03  338.654  7155.35  479.012  7492.58  478.845  787.289   26.579  805.779   25.957 -18.49042 37.15073 
1 1 1    3   -2   22 o  558.469   19.054  3592.16  243.588  3592.16  243.588   0.0000   0.0000  558.469   19.054  ?   ?  0.000000 19.05433 
1 1 1    3   -2   23 o  1059.27   34.661 13064.89  840.548 13064.89  840.548   0.0000   0.0000  1059.27   34.661  ?   ?  0.000000 34.66118 
1 1 1    3   -2   24 o  618.325   14.687  4397.28  208.181  4179.08  294.328  4615.74  294.496  601.270   21.387  632.188   20.347 -30.91779 29.51973 
1 1 1    3   -2   25 f  291.948   8.2366  979.120   55.070  968.282   77.826  989.990   77.937  289.997   11.731  293.247   11.616 -3.250549 16.50917 
1 1 1    3   -2   26 o  478.741   16.821  2649.90  184.325   0.0000   0.0000  2649.90  184.325  ?   ?   478.741   16.821 0.000000 16.82133 
1 1 1    3   -2   27 o  320.954   12.464  1188.48   91.532   0.0000   0.0000  1188.48   91.532  ?   ?   320.954   12.464 0.000000 12.46404 
1 1 1    3   -2   28 o  267.590   11.160  826.147   68.310   0.0000   0.0000  826.147   68.310  ?   ?   267.590   11.160 0.000000 11.16012 
1 1 1    3   -2   29 o  287.907   8.2200  953.814   54.197  991.641   76.605  915.906   76.687  293.039   11.425  281.518   11.910 11.52139 16.50385 
1 1 1    3   -2   30 o  410.066   10.516  1939.87   98.776  2004.36  139.622  1875.25  139.758  415.575   14.679  401.770   15.201 13.80469 21.13165 
1 1 1    3   -2   31 o  205.158   6.9331  484.434   32.561  508.059   46.054  460.821   46.041  209.717   9.6048  199.626   10.094 10.09105 13.93309 
1 1 1    3   -2   32 o  218.402   7.1571  549.347   35.785  592.829   50.709  506.210   50.508  226.431   9.7922  209.048   10.574 17.38318 14.41146 
1 1 1    3   -2   33 o  174.119   6.6032  349.235   26.309  407.481   37.519  292.886   36.903  187.764   8.7404  158.862   10.187 28.90131 13.42250 
1 1 1    3   -2   34 f   58.365   6.5033   39.675   8.5537   24.696   13.055   50.941   11.322   45.355   12.264   66.062   7.6154 -20.70694 14.43634 
1 1 1    3   -2   35 o   49.596   11.295   29.673   12.554   29.673   12.554   0.0000   0.0000   49.596   11.295  ?   ?  0.000000 11.29527 
1 1 1    3   -2   36 o  275.485   11.514  884.646   72.554  884.646   72.554   0.0000   0.0000  275.485   11.514  ?   ?  0.000000 11.51388 
1 1 1    3   -2   37 o  194.693   6.8773  437.705   30.647  467.678   43.145  407.181   43.540  200.622   9.4073  186.942   10.198 13.68011 13.87449 
1 1 1    3   -2   38 o   38.175   8.1503   17.514   6.9157   22.099   10.523   14.029   9.1752   42.695   10.758   34.610   10.583 8.084766 15.09049 
1 1 1    3   -2   39 o   65.925   9.0414   51.524   13.305   0.0000   0.0000   51.524   13.305  ?   ?    65.925   9.0414 0.000000 9.041361 
1 1 1    3   -2   40 o   39.327   10.651   18.856   9.8374   0.0000   0.0000   18.856   9.8374  ?   ?    39.327   10.651 0.000000 10.65098 
1 1 1    3   -2   41 o   28.100   8.6420   9.2913   6.1076   4.2038   8.9724   13.684   8.3374   25.518   10.181   33.738   10.039 -8.219856 14.29780 
1 1 1    3   -2   42 o   22.644   7.8732   5.4502   5.0028  -3.7199   8.0820   11.146   6.3698   19.260   8.6789   30.351   8.7040 -11.09009 12.29160 
1 1 1    3   -2   43 f   48.130   7.5864   27.885   8.0936   24.633   10.710   32.215   12.358   44.331   10.668   50.710   10.951 -6.378757 15.28893 
1 1 1    3   -2   44 o  101.896   6.4606  122.328   15.014  111.903   20.999  133.229   21.474   95.834   9.6913  105.049   9.0037 -9.215477 13.22833 
1 1 1    3   -2   45 o   64.799   7.2349   50.400   10.564   49.374   14.868   51.445   15.013   62.508   10.764   63.907   10.620 -1.399040 15.12134 
1 1 1    3   -2   46 o   35.167   9.3511   15.672   7.6683   23.528   11.518   9.4183   10.277   42.403   11.542   29.881   11.162 12.52195 16.05669 
1 1 1    3   -2   47 o   29.079   10.797   9.1297   9.5863   9.1297   9.5863   0.0000   0.0000   29.079   10.797  ?   ?  0.000000 10.79653 
1 1 1    3   -2   48 o   31.301   9.2466   12.522   7.0943   18.484   10.123   6.7686   9.9448   37.317   11.051   27.226   10.765 10.09082 15.42760 
1 1 1    3   -2   49 o   51.490   8.2198   33.346   9.3765   44.853   12.485   18.460   14.201   59.024   9.5531   37.117   13.234 21.90714 16.32204 
1 1 1    3   -1    0 o  632.477   15.260  4592.98  221.252  4600.75  313.032  4585.23  312.763  632.105   21.634  631.034   21.652 1.071289 30.60829 
1 1 1    3   -1    1 f  963.484   22.281 10678.95  492.129 10303.47  695.746 11054.92  696.204  944.006   32.197  978.146   31.087 -34.13922 44.75562 
1 1 1    3   -1    2 o  1312.20   29.940 19865.54  900.646 18773.13  1273.66 20958.11  1273.75  1270.18   43.807  1343.20   41.416 -73.01843 60.28481 
1 1 1    3   -1    3 o  157.204   6.5444  283.848   23.533  318.312   33.231  249.175   33.332  166.369   8.7436  147.052   9.9460 19.31673 13.24291 
1 1 1    3   -1    4 o  548.246   13.345  3449.73  167.720  3509.52  236.893  3389.65  237.491  552.313   18.737  542.746   19.117 9.566956 26.76842 
1 1 1    3   -1    5 o  620.207   14.760  4416.04  209.862  4353.71  296.469  4478.64  297.112  614.952   21.061  623.755   20.807 -8.802734 29.60590 
1 1 1    3   -1    6 o  543.235   13.121  3386.80  163.400  3423.70  230.792  3349.72  231.374  545.539   18.481  539.579   18.734 5.960083 26.31521 
1 1 1    3   -1    7 o  1008.79   23.084 11709.96  533.829 11646.97  754.621 11773.06  755.275  1003.56   32.845  1009.02   32.695 -5.463806 46.34384 
1 1 1    3   -1    8 o  1418.79   32.176 23250.29  1046.53 22378.97  1479.70 24122.35  1480.33  1385.40   46.658  1439.29   44.921 -53.89270 64.76714 
1 1 1    3   -1    9 o  825.100   27.075  7858.30  511.431  7858.30  511.431   0.0000   0.0000  825.100   27.075  ?   ?  0.000000 27.07509 
1 1 1    3   -1   10 o  890.226   29.133  9165.01  593.752  9165.01  593.752   0.0000   0.0000  890.226   29.133  ?   ?  0.000000 29.13339 
1 1 1    3   -1   11 o  416.015   10.484  1987.43   99.910  2079.18  141.180  1895.38  141.408  425.162   14.506  405.839   15.226 19.32361 21.03019 
1 1 1    3   -1   12 o  969.417   22.268 10845.38  494.870 10591.71  699.785 11099.14  699.917  954.044   32.042  976.991   31.291 -22.94714 44.78595 
1 1 1    3   -1   13 o  509.906   12.379  2987.09  144.698  2946.00  204.636  3028.18  204.633  505.478   17.687  512.529   17.442 -7.051331 24.84027 
1 1 1    3   -1   14 o  679.285   22.685  5333.03  352.758  5333.03  352.758   0.0000   0.0000  679.285   22.685  ?   ?  0.000000 22.68480 
1 1 1    3   -1   15 o  272.274   11.058  852.332   68.877   0.0000   0.0000  852.332   68.877  ?   ?   272.274   11.058 0.000000 11.05801 
1 1 1    3   -1   16 o  824.947   27.117  7860.78  512.128   0.0000   0.0000  7860.78  512.128  ?   ?   824.947   27.117 0.000000 27.11714 
1 1 1    3   -1   17 o  1406.00   45.596 23030.08  1467.70   0.0000   0.0000 23030.08  1467.70  ?   ?   1406.00   45.596 0.000000 45.59598 
1 1 1    3   -1   18 o  683.305   16.026  5360.99  251.033  5183.91  355.153  5537.79  354.875  670.908   23.126  693.563   22.349 -22.65460 32.16045 
1 1 1    3   -1   19 f  354.304   9.3329  1440.73   75.738  1434.16  107.252  1447.27  106.967  353.262   13.267  354.881   13.171 -1.618835 18.69491 
1 1 1    3   -1   20 o  854.952   19.734  8402.75  386.776  8048.31  547.102  8756.90  546.868  834.900   28.627  871.177   27.417 -36.27698 39.63828 
1 1 1    3   -1   21 o  210.000   6.8636  506.226   32.998  510.982   46.711  501.489   46.621  210.833   9.6904  208.857   9.7643 1.976486 13.75668 
1 1 1    3   -1   22 o  344.739   9.1706  1364.34   72.410  1304.59  102.407  1424.08  102.400  336.808   13.289  351.965   12.712 -15.15726 18.39022 
1 1 1    3   -1   23 o  437.842   15.561  2206.64  155.946  2206.64  155.946   0.0000   0.0000  437.842   15.561  ?   ?  0.000000 15.56135 
1 1 1    3   -1   24 o  288.757   11.583  959.277   76.521  959.277   76.521   0.0000   0.0000  288.757   11.583  ?   ?  0.000000 11.58327 
1 1 1    3   -1   25 o  1043.74   24.041 12636.20  575.241 12410.78  813.388 12861.76  813.640  1027.38   34.585  1046.36   33.965 -18.98572 48.47400 
1 1 1    3   -1   26 o  467.299   11.575  2511.80  123.993  2374.98  175.181  2649.16  175.526  453.190   16.891  478.878   16.011 -25.68860 23.27416 
1 1 1    3   -1   27 o  457.944   11.402  2413.90  119.695  2360.35  169.087  2467.68  169.462  451.546   16.362  461.800   16.032 -10.25464 22.90672 
1 1 1    3   -1   28 o  406.252   10.410  1900.93   96.868  1935.88  136.886  1865.87  137.098  409.015   14.622  401.463   14.922 7.551666 20.89253 
1 1 1    3   -1   29 o  303.582   12.067  1065.02   83.814   0.0000   0.0000  1065.02   83.814  ?   ?   303.582   12.067 0.000000 12.06730 
1 1 1    3   -1   30 o  205.558   6.9330  486.089   32.624  527.804   46.343  445.110   45.933  213.879   9.4754  196.261   10.245 17.61806 13.95491 
1 1 1    3   -1   31 o  155.827   6.3066  279.464   22.482  272.821   31.872  286.043   31.718  153.621   9.0908  157.350   8.8285 -3.728134 12.67222 
1 1 1    3   -1   32 o  285.849   8.2265  941.891   53.852  985.371   76.089  898.253   76.227  291.627   11.403  278.261   11.978 13.36539 16.53790 
1 1 1    3   -1   33 o  178.973   6.6051  368.941   27.053  411.976   38.317  326.167   38.201  188.778   8.8789  167.725   9.9804 21.05353 13.35823 
1 1 1    3   -1   34 f  109.376   6.0430  137.986   15.093  149.465   21.682  127.194   21.024  113.531   8.3899  104.609   8.8498 8.921646 12.19461 
1 1 1    3   -1   35 o   32.965   8.6441   13.006   6.6114   11.375   11.653   13.780   8.0289   33.676   11.990   34.112   9.7686 -0.4356613 15.46585 
1 1 1    3   -1   36 o   56.627   10.863   38.460   13.589   38.460   13.589   0.0000   0.0000   56.627   10.863  ?   ?  0.000000 10.86343 
1 1 1    3   -1   37 o  124.671   8.5944  180.693   24.413  180.693   24.413   0.0000   0.0000  124.671   8.5944  ?   ?  0.000000 8.594433 
1 1 1    3   -1   38 o  264.952   7.9238  813.407   48.074  802.932   67.478  824.205   68.508  261.803   11.270  265.243   11.293 -3.439728 15.95377 
1 1 1    3   -1   39 o  179.445   9.6094  376.906   39.386   0.0000   0.0000  376.906   39.386  ?   ?   179.445   9.6094 0.000000 9.609379 
1 1 1    3   -1   40 o  120.132   6.1600  167.457   16.908  161.736   23.665  173.424   24.166  117.294   8.8665  121.525   8.7326 -4.230423 12.44478 
1 1 1    3   -1   41 o   55.031   9.8196   36.762   11.933   0.0000   0.0000   36.762   11.933  ?   ?    55.031   9.8196 0.000000 9.819552 
1 1 1    3   -1   42 o   23.432   8.3814   5.5924   5.7002   6.6884   7.7661   4.3122   8.3929   26.346   9.7294   24.916   9.8772 1.430580 13.86434 
1 1 1    3   -1   43 o   55.874   6.9366   37.119   8.6942   32.345   11.545   43.373   13.215   51.068   10.218   59.397   10.064 -8.328796 14.34213 
1 1 1    3   -1   44 o   21.226   8.5516   2.7408   6.3951   14.915   9.8587  -6.1036   8.4029   34.872   11.020   18.400   8.5005 16.47215 13.91731 
1 1 1    3   -1   45 o   88.414   6.6361   92.756   13.352  114.130   18.765   70.838   19.003   97.097   8.5166   74.715   11.460 22.38259 14.27794 
1 1 1    3   -1   46 o   50.712   7.7953   31.457   8.7727   18.463   12.910   42.604   11.957   38.063   12.657   58.514   9.2190 -20.45010 15.65832 
1 1 1    3   -1   47 o   36.625   9.0924   17.076   7.5986   6.8428   10.362   28.982   11.177   27.857   10.996   47.262   10.580 -19.40549 15.25937 
1 1 1    3   -1   48 o   24.566   10.052   4.0991   8.9964   4.0991   8.9964   0.0000   0.0000   24.566   10.052  ?   ?  0.000000 10.05174 
1 1 1    3   -1   49 o   72.177   7.4461   63.977   12.144   62.511   15.681   66.174   19.195   69.452   10.149   69.526   12.503 -0.7426453E-01 16.10307 
1 1 1    3    0    0 o  748.801   17.706  6441.66  303.939  6864.20  429.826  6019.09  429.842  771.809   24.324  722.409   25.998 49.40021 35.60220 
1 1 1    3    0    1 o  1278.95   29.233 18866.19  857.096 20339.79  1212.17 17392.86  1212.06  1323.79   39.989  1222.72   43.310 101.0682 58.94786 
1 1 1    3    0    2 o  1007.18   23.229 11673.31  536.335 10903.37  758.280 12444.12  758.705  970.599   34.132  1037.60   31.935 -67.00311 46.74222 
1 1 1    3    0    3 o  447.022   11.457  2294.19  117.311  2161.34  165.836  2427.25  165.969  433.473   16.720  459.487   15.780 -26.01382 22.99032 
1 1 1    3    0    4 o  1534.70   34.913 27238.09  1228.33 27154.40  1736.97 27321.82  1737.28  1524.64   49.763  1529.42   49.616 -4.782471 70.27170 
1 1 1    3    0    5 o  951.064   21.912 10404.29  477.735 10401.84  675.197 10406.74  676.042  948.775   31.085  948.990   31.117 -0.2156982 43.98379 
1 1 1    3    0    6 o  1218.68   27.791 17119.52  776.411 17442.56  1097.57 16795.95  1098.45  1226.16   39.097  1202.89   39.889 23.26111 55.85456 
1 1 1    3    0    7 o  630.380   14.924  4562.26  215.666  4475.21  304.585  4649.79  305.412  623.447   21.343  635.551   20.991 -12.10443 29.93551 
1 1 1    3    0    8 o  632.060   14.938  4586.68  216.452  4584.34  305.689  4589.03  306.532  631.028   21.162  631.344   21.209 -0.3167725 29.96075 
1 1 1    3    0    9 o  1314.26   29.857 19941.32  899.565 19547.09  1271.76 20336.08  1272.59  1295.62   42.878  1321.93   42.047 -26.31165 60.05359 
1 1 1    3    0   10 o  1332.01   43.313 20708.64  1320.82 20708.64  1320.82   0.0000   0.0000  1332.01   43.313  ?   ?  0.000000 43.31269 
1 1 1    3    0   11 o  1478.88   48.371 25739.08  1637.70 25739.08  1637.70   0.0000   0.0000  1478.88   48.371  ?   ?  0.000000 48.37132 
1 1 1    3    0   12 o  253.814   7.4718  739.618   43.427  726.177   61.294  753.166   61.538  251.281   10.665  255.928   10.511 -4.647232 14.97402 
1 1 1    3    0   13 o  427.644   15.207  2106.10  148.847  2106.10  148.847   0.0000   0.0000  427.644   15.207  ?   ?  0.000000 15.20720 
1 1 1    3    0   14 o  255.394   7.5127  748.874   43.937  782.242   62.126  715.484   62.146  260.833   10.411  249.398   10.896 11.43515 15.07029 
1 1 1    3    0   15 o  933.571   21.464 10043.25  459.364  9795.70  649.647 10290.79  649.630  918.888   30.884  942.123   30.117 -23.23468 43.13792 
1 1 1    3    0   16 o  430.538   15.289  2131.81  150.663   0.0000   0.0000  2131.81  150.663  ?   ?   430.538   15.289 0.000000 15.28929 
1 1 1    3    0   17 o  489.939   16.989  2760.52  190.523   0.0000   0.0000  2760.52  190.523  ?   ?   489.939   16.989 0.000000 16.98890 
1 1 1    3    0   18 o  691.478   16.191  5490.16  256.651  5549.36  363.100  5431.04  362.819  694.224   22.847  686.744   23.079 7.480591 32.47454 
1 1 1    3    0   19 o   58.941   5.5194   40.178   7.3710   41.839   10.391   38.496   10.457   59.907   7.7479   57.363   8.1839 2.543415 11.26971 
1 1 1    3    0   20 o  325.723   8.8007  1217.68   65.655  1248.89   92.957  1186.62   92.742  329.669   12.322  321.313   12.615 8.355896 17.63428 
1 1 1    3    0   21 o  209.013   6.8493  501.479   32.774  483.420   46.341  519.552   46.358  205.043   9.8880  212.607   9.5357 -7.564072 13.73689 
1 1 1    3    0   22 o  217.518   6.9766  543.147   34.744  536.594   49.121  549.709   49.149  216.030   9.9453  218.668   9.8298 -2.637344 13.98338 
1 1 1    3    0   23 o   15.289   6.5827  -0.4404   4.1771   5.6034   5.9054  -6.4919   5.9091   23.951   8.5349   14.611   6.8737 9.339602 10.95865 
1 1 1    3    0   24 o  285.517   11.493  937.856   75.069  937.856   75.069   0.0000   0.0000  285.517   11.493  ?   ?  0.000000 11.49255 
1 1 1    3    0   26 o  523.678   12.734  3156.82  152.872  3143.86  216.044  3169.82  216.344  521.163   18.110  523.328   18.060 -2.164368 25.57657 
1 1 1    3    0   27 f   36.929   7.0851   16.185   5.7800   18.932   8.3948   13.708   7.9700   39.791   9.3606   34.120   9.7204 5.670525 13.49465 
1 1 1    3    0   28 o  208.263   6.8969  498.619   32.882  514.194   46.416  482.928   46.590  211.206   9.6117  204.627   9.9618 6.579102 13.84277 
1 1 1    3    0   29 o  197.589   6.7899  448.964   30.710  471.413   43.453  426.563   43.407  202.178   9.4011  192.235   9.8831 9.943390 13.64025 
1 1 1    3    0   30 o   44.151   9.5583   23.313   9.3933   0.0000   0.0000   23.313   9.3933  ?   ?    44.151   9.5583 0.000000 9.558275 
1 1 1    3    0   31 o   96.707   8.3600  108.452   18.352   0.0000   0.0000  108.452   18.352  ?   ?    96.707   8.3600 0.000000 8.359981 
1 1 1    3    0   32 o  150.230   6.2627  259.865   21.521  269.935   30.475  249.846   30.396  152.797   8.7365  146.932   9.0683 5.865082 12.59212 
1 1 1    3    0   33 o  190.363   6.7639  417.418   29.471  426.401   41.720  408.471   41.635  191.946   9.5110  187.820   9.7027 4.126007 13.58683 
1 1 1    3    0   34 o  166.485   6.4867  319.369   24.710  363.104   34.906  275.439   34.984  177.193   8.6190  154.024   9.9612 23.16920 13.17243 
1 1 1    3    0   35 o  151.998   6.3527  266.338   22.087  289.295   31.226  243.354   31.245  158.049   8.6515  144.763   9.4670 13.28564 12.82468 
1 1 1    3    0   36 o  193.655   9.6265  435.452   42.602  435.452   42.602   0.0000   0.0000  193.655   9.6265  ?   ?  0.000000 9.626514 
1 1 1    3    0   37 o  248.326   10.792  718.803   61.286  718.803   61.286   0.0000   0.0000  248.326   10.792  ?   ?  0.000000 10.79150 
1 1 1    3    0   39 o   74.393   6.3289   64.394   10.691   86.974   15.170   42.114   15.069   86.255   7.7546   58.874   11.578 27.38102 13.93502 
1 1 1    3    0   40 o   50.905   6.8662   30.584   7.8085   36.780   11.367   25.047   10.745   55.332   9.2898   45.231   10.556 10.10163 14.06193 
1 1 1    3    0   41 o  113.477   6.1983  149.847   16.063  135.754   22.032  165.840   23.470  107.075   9.0606  118.559   8.6957 -11.48470 12.55820 
1 1 1    3    0   42 o  120.664   9.2542  173.442   25.403   0.0000   0.0000  173.442   25.403  ?   ?   120.664   9.2542 0.000000 9.254208 
1 1 1    3    0   43 o   71.813   9.5342   62.574   15.308   0.0000   0.0000   62.574   15.308  ?   ?    71.813   9.5342 0.000000 9.534211 
1 1 1    3    0   44 o   93.406   6.4927  102.870   13.816  108.227   19.278   97.214   19.811   94.638   8.9939   89.201   9.8520 5.437187 13.33989 
1 1 1    3    0   45 o   11.936   5.7983  -8.3978   5.0031   0.6631   8.2839 -13.6007   6.2773   21.872   9.3404   12.332   6.0918 9.539940 11.15141 
1 1 1    3    0   46 o  106.429   6.5312  134.509   15.858  122.188   22.097  147.596   22.773   99.270   9.8391  109.729   9.1359 -10.45924 13.42653 
1 1 1    3    0   47 o   73.348   7.3487   65.078   12.190   60.075   16.194   71.622   18.519   68.553   10.650   74.583   11.175 -6.030762 15.43687 
1 1 1    3    0   48 o   43.480   9.4817   24.392   9.1840   19.157   12.269   31.066   13.851   37.867   12.326   47.509   12.537 -9.641575 17.58159 
1 1 1    3    0   49 o   19.554   8.9033  -3.8208   8.7751  -3.8208   8.7751   0.0000   0.0000   19.554   8.9033  ?   ?  0.000000 8.903295 
1 1 1    3    1    0 o  543.742   13.417  3393.36  167.237  3128.83  236.526  3657.81  236.491  521.338   19.827  563.916   18.318 -42.57825 26.99353 
1 1 1    3    1    1 f  269.147   8.3776  831.558   51.627  951.829   73.051  711.542   72.973  287.824   11.092  248.672   12.844 39.15244 16.97083 
1 1 1    3    1    2 o  741.037   17.525  6308.54  297.716  6322.58  420.997  6294.49  421.072  740.612   24.832  738.952   24.892 1.659485 35.15993 
1 1 1    3    1    3 o  622.708   15.054  4452.05  214.895  4429.61  303.621  4474.57  304.194  620.247   21.385  623.400   21.317 -3.152710 30.19516 
1 1 1    3    1    4 o  949.316   21.951 10366.32  477.709 10546.63  675.469 10185.88  675.697  955.402   30.881  938.765   31.442 16.63635 44.07070 
1 1 1    3    1    5 o  376.510   10.045  1627.24   86.627  1578.89  122.253  1676.00  122.768  370.582   14.418  381.853   14.048 -11.27094 20.13051 
1 1 1    3    1    6 o  1085.10   24.866 13557.28  618.548 13753.41  874.148 13360.61  875.372  1089.96   35.030  1074.09   35.600 15.86816 49.94466 
1 1 1    3    1    7 o  910.097   20.976  9524.44  437.625  9558.17  618.213  9490.56  619.579  909.772   29.682  906.506   29.855 3.266174 42.09907 
1 1 1    3    1    8 o   82.974   5.4151   79.266   10.244   70.148   14.245   89.032   14.742   77.790   8.1068   87.805   7.3924 -10.01475 10.97118 
1 1 1    3    1    9 o  984.043   22.534 11145.23  508.331 10991.15  718.273 11299.85  719.506  974.613   32.192  988.332   31.798 -13.71899 45.24887 
1 1 1    3    1   10 o  740.033   17.188  6294.53  291.591  5953.62  411.787  6637.38  412.959  718.180   25.050  758.605   23.775 -40.42474 34.53644 
1 1 1    3    1   11 o  1604.25   52.651 30439.91  1933.69 30439.91  1933.69   0.0000   0.0000  1604.25   52.651  ?   ?  0.000000 52.65068 
1 1 1    3    1   12 o  1015.65   33.266 12016.33  773.500 12016.33  773.500   0.0000   0.0000  1015.65   33.266  ?   ?  0.000000 33.26638 
1 1 1    3    1   13 o  412.200   14.759  1956.34  139.238  1956.34  139.238   0.0000   0.0000  412.200   14.759  ?   ?  0.000000 14.75885 
1 1 1    3    1   14 o  104.137   5.4808  124.699   13.038  117.556   18.395  131.910   18.484  100.910   8.0175  106.966   7.5870 -6.055984 11.03824 
1 1 1    3    1   15 o  697.962   23.232  5624.03  371.211   0.0000   0.0000  5624.03  371.211  ?   ?   697.962   23.232 0.000000 23.23249 
1 1 1    3    1   16 o  968.961   22.219 10808.62  493.549 10728.71  698.016 10888.51  697.952  962.715   31.671  969.937   31.431 -7.222168 44.62003 
1 1 1    3    1   17 o  630.669   14.904  4566.34  215.477  4413.25  304.798  4719.30  304.664  619.101   21.509  640.327   20.782 -21.22601 29.90865 
1 1 1    3    1   18 o  464.198   16.255  2477.23  172.707   0.0000   0.0000  2477.23  172.707  ?   ?   464.198   16.255 0.000000 16.25468 
1 1 1    3    1   19 o  278.543   7.9532  890.421   50.733  876.027   71.834  904.745   71.661  276.098   11.374  280.608   11.162 -4.509644 15.93590 
1 1 1    3    1   20 f  877.868   20.229  8860.64  407.100  8481.10  575.799  9239.99  575.654  856.913   29.355  894.753   28.099 -37.83936 40.63585 
1 1 1    3    1   21 o  509.177   12.388  2975.60  144.602  2934.47  204.509  3016.72  204.489  504.996   17.693  512.061   17.445 -7.064697 24.84715 
1 1 1    3    1   22 o  564.662   13.540  3661.45  175.268  3688.35  247.870  3634.54  247.863  565.890   19.135  561.722   19.277 4.168091 27.16110 
1 1 1    3    1   23 o  754.824   17.586  6555.86  304.309  6321.50  430.282  6790.38  430.434  739.240   25.428  766.436   24.530 -27.19550 35.33126 
1 1 1    3    1   24 o  1075.83   24.695 13397.00  609.049 13121.23  861.206 13672.93  861.445  1058.64   35.537  1081.15   34.802 -22.51221 49.73990 
1 1 1    3    1   25 o  641.217   15.192  4735.80  223.322  4751.83  315.684  4719.74  315.965  640.384   21.534  638.185   21.628 2.198853 30.52059 
1 1 1    3    1   26 o   87.050   8.1589   87.772   16.092   87.772   16.092   0.0000   0.0000   87.050   8.1589  ?   ?  0.000000 8.158940 
1 1 1    3    1   27 o  367.068   13.657  1555.96  114.724  1555.96  114.724   0.0000   0.0000  367.068   13.657  ?   ?  0.000000 13.65730 
1 1 1    3    1   28 o  584.549   14.047  3946.90  188.234  3874.34  265.974  4019.70  266.433  576.480   20.157  587.372   19.815 -10.89227 28.26556 
1 1 1    3    1   29 o  236.187   7.3295  641.588   39.637  636.374   55.818  646.891   56.296  234.822   10.395  236.757   10.398 -1.935776 14.70242 
1 1 1    3    1   30 o  373.345   9.7999  1606.80   83.803  1652.29  118.351  1561.06  118.679  377.582   13.696  366.864   14.138 10.71777 19.68373 
1 1 1    3    1   31 o  133.622   8.6280  206.448   26.288   0.0000   0.0000  206.448   26.288  ?   ?   133.622   8.6280 0.000000 8.628043 
1 1 1    3    1   32 o  129.654   8.6152  194.547   25.461   0.0000   0.0000  194.547   25.461  ?   ?   129.654   8.6152 0.000000 8.615220 
1 1 1    3    1   33 o  279.362   8.1319  900.064   52.023  960.183   73.378  839.305   73.768  287.784   11.144  268.785   12.002 18.99927 16.37771 
1 1 1    3    1   34 o  252.712   7.6860  736.528   44.475  770.942   62.622  701.502   63.177  257.843   10.617  245.762   11.243 12.08023 15.46392 
1 1 1    3    1   35 o   35.320   10.659   14.574   9.3496   14.574   9.3496   0.0000   0.0000   35.320   10.659  ?   ?  0.000000 10.65883 
1 1 1    3    1   36 o  248.449   7.6314  712.921   43.414  750.723   60.971  674.045   61.830  254.111   10.489  240.506   11.246 13.60466 15.37796 
1 1 1    3    1   37 o  135.771   8.8498  214.324   27.395   0.0000   0.0000  214.324   27.395  ?   ?   135.771   8.8498 0.000000 8.849846 
1 1 1    3    1   38 o  115.806   8.6241  156.378   22.731  156.378   22.731   0.0000   0.0000  115.806   8.6241  ?   ?  0.000000 8.624091 
1 1 1    3    1   39 o  262.306   11.259  810.267   67.547  810.267   67.547   0.0000   0.0000  262.306   11.259  ?   ?  0.000000 11.25925 
1 1 1    3    1   40 o   97.016   6.0563  109.326   13.402  107.093   18.707  111.680   19.210   95.366   8.6509   97.389   8.6957 -2.022949 12.26596 
1 1 1    3    1   41 o  127.978   6.2215  190.504   18.198  191.013   25.169  189.946   26.344  127.283   8.6775  126.739   9.1282 0.5440598 12.59456 
1 1 1    3    1   42 o  193.479   7.0227  438.011   31.097  446.144   43.283  429.333   44.707  193.424   9.7932  189.317   10.340 4.107849 14.24181 
1 1 1    3    1   43 o   44.587   11.427   25.084   11.733   0.0000   0.0000   25.084   11.733  ?   ?    44.587   11.427 0.000000 11.42745 
1 1 1    3    1   44 o  116.750   9.3891  165.020   24.917   0.0000   0.0000  165.020   24.917  ?   ?   116.750   9.3891 0.000000 9.389085 
1 1 1    3    1   45 o   26.839   9.3179   8.0932   7.0059   10.447   9.9732   5.8002   9.8436   30.729   11.075   27.002   10.699 3.727381 15.39873 
1 1 1    3    1   46 o  113.010   6.7527  151.914   17.414  126.247   23.445  183.501   26.009  100.581   10.314  122.262   9.3507 -21.68099 13.92168 
1 1 1    3    1   47 o   15.834   7.4263  -6.2835   6.8059 -10.8856   8.3019   3.1478   11.885   16.162   7.7552   26.752   11.296 -10.59062 13.70214 
1 1 1    3    1   48 o   32.619   9.9852   13.667   8.1656   10.935   10.859   17.222   12.387   30.924   11.489   36.319   12.398 -5.394602 16.90340 
1 1 1    3    1   49 o   94.762   7.1031  109.127   15.318   98.768   20.477  122.291   23.084   87.362   10.430   97.185   10.529 -9.823349 14.82069 
1 1 1    3    2    0 o  536.532   13.222  3303.85  162.630  3180.61  230.085  3426.89  229.902  525.716   19.123  545.794   18.401 -20.07849 26.53843 
1 1 1    3    2    1 o  184.793   7.0635  392.133   29.868  373.353   42.313  410.781   42.166  180.115   10.291  188.991   9.7655 -8.875656 14.18666 
1 1 1    3    2    2 o  290.085   8.7005  965.944   57.793  980.804   81.802  951.135   81.662  292.104   12.243  287.632   12.414 4.471649 17.43558 
1 1 1    3    2    3 o  470.294   11.996  2539.51  129.229  2439.92  182.648  2639.33  182.868  460.541   17.331  479.079   16.676 -18.53772 24.05108 
1 1 1    3    2    4 o  1000.78   23.107 11525.29  530.129 11284.84  749.360 11766.20  750.072  987.704   33.142  1008.75   32.478 -21.04919 46.40258 
1 1 1    3    2    5 o  921.971   21.355  9775.92  451.352  9711.18  638.054  9840.75  638.562  916.851   30.399  922.996   30.220 -6.145081 42.86414 
1 1 1    3    2    6 o  650.359   15.518  4856.70  231.354  4875.74  326.673  4837.54  327.697  650.695   21.931  648.116   22.088 2.578430 31.12624 
1 1 1    3    2    7 o  245.440   7.6452  691.458   42.964  689.779   60.126  693.211   61.416  244.975   10.732  245.572   10.937 -0.5969391 15.32311 
1 1 1    3    2    8 o  2066.00   47.093 49742.95  2230.41 50258.11  3153.31 49227.17  3155.25  2058.52   66.910  2036.49   67.679 22.03174 95.17036 
1 1 1    3    2    9 o  1154.36   26.356 15362.23  697.451 15527.97  985.472 15195.90  987.219  1156.69   37.213  1144.06   37.693 12.63123 52.96740 
1 1 1    3    2   10 f  715.469   16.712  5883.17  274.103  5838.44  386.863  5928.27  388.421  711.385   23.755  716.860   23.668 -5.474792 33.53362 
1 1 1    3    2   11 o  379.573   9.7809  1654.34   85.037  1616.54  119.636  1692.95  120.895  374.864   13.946  383.650   13.768 -8.785675 19.59730 
1 1 1    3    2   12 o  420.734   14.978  2037.92  144.233  2037.92  144.233   0.0000   0.0000  420.734   14.978  ?   ?  0.000000 14.97795 
1 1 1    3    2   13 o  373.999   13.691  1609.85  117.181  1609.85  117.181   0.0000   0.0000  373.999   13.691  ?   ?  0.000000 13.69055 
1 1 1    3    2   15 o  678.598   15.920  5292.84  247.665  5186.27  350.126  5399.56  350.377  670.382   22.816  684.132   22.371 -13.74988 31.95329 
1 1 1    3    2   16 o  1436.88   32.654 23879.89  1075.61 22895.50  1521.10 24864.39  1521.18  1399.20   47.490  1459.36   45.525 -60.15320 65.78661 
1 1 1    3    2   17 o  632.273   14.937  4589.44  216.500  4471.60  306.197  4707.24  306.158  623.217   21.464  639.516   20.911 -16.29938 29.96635 
1 1 1    3    2   18 o  506.565   12.323  2944.27  143.109  2938.42  202.443  2950.11  202.330  505.503   17.496  506.513   17.451 -1.009857 24.71117 
1 1 1    3    2   19 o  575.551   19.518  3811.32  257.149   0.0000   0.0000  3811.32  257.149  ?   ?   575.551   19.518 0.000000 19.51781 
1 1 1    3    2   20 o  377.736   13.862  1640.07  119.837   0.0000   0.0000  1640.07  119.837  ?   ?   377.736   13.862 0.000000 13.86248 
1 1 1    3    2   21 o  878.039   20.236  8868.20  407.318  8671.21  575.998  9065.25  576.072  866.133   29.050  885.776   28.406 -19.64301 40.63064 
1 1 1    3    2   22 o  346.487   9.2005  1378.25   73.015  1390.96  103.200  1365.52  103.318  347.813   12.966  344.601   13.102 3.212097 18.43320 
1 1 1    3    2   23 o  206.254   6.8235  488.433   32.219  499.198   45.480  477.588   45.649  208.351   9.5474  203.764   9.8012 4.587448 13.68269 
1 1 1    3    2   24 o  213.640   9.8193  525.099   47.962  525.099   47.962   0.0000   0.0000  213.640   9.8193  ?   ?  0.000000 9.819252 
1 1 1    3    2   25 o  276.645   7.9640  879.166   50.454  858.930   71.204  899.573   71.504  273.124   11.397  279.545   11.180 -6.421417 15.96548 
1 1 1    3    2   26 o  216.440   6.9997  538.239   34.685  534.351   48.920  542.169   49.185  215.396   9.9340  216.971   9.9147 -1.575150 14.03519 
1 1 1    3    2   27 o  178.884   9.1392  368.757   37.354  368.757   37.354   0.0000   0.0000  178.884   9.1392  ?   ?  0.000000 9.139174 
1 1 1    3    2   28 o  268.951   11.129  834.599   68.466  834.599   68.466   0.0000   0.0000  268.951   11.129  ?   ?  0.000000 11.12856 
1 1 1    3    2   29 o  142.461   6.0621  233.439   19.753  243.971   27.837  222.758   28.033  145.419   8.3858  138.878   8.8512 6.541397 12.19287 
1 1 1    3    2   30 o   77.084   5.7579   68.607   10.101   50.749   14.119   87.332   14.458   65.687   9.6650   86.858   7.3293 -21.17099 12.12971 
1 1 1    3    2   31 o  449.630   11.316  2337.34  116.542  2312.50  164.479  2362.38  165.155  445.263   16.140  450.097   16.032 -4.834167 22.74921 
1 1 1    3    2   32 o  327.115   12.782  1242.80   95.668   0.0000   0.0000  1242.80   95.668  ?   ?   327.115   12.782 0.000000 12.78215 
1 1 1    3    2   33 o  157.472   9.0485  287.042   32.527   0.0000   0.0000  287.042   32.527  ?   ?   157.472   9.0485 0.000000 9.048491 
1 1 1    3    2   34 o   93.780   5.9093  101.517   12.639   88.481   17.802  114.768   17.949   87.085   9.0490   99.474   7.9366 -12.38936 12.03637 
1 1 1    3    2   35 o  168.438   6.4940  327.048   25.029  365.790   35.110  287.016   35.689  177.774   8.6411  157.158   9.9572 20.61537 13.18385 
1 1 1    3    2   36 o  209.967   7.0484  508.795   33.879  508.530   47.505  509.069   48.329  209.212   9.9334  209.274   10.104 -0.6275940E-01 14.16885 
1 1 1    3    2   37 o  121.832   6.0633  171.377   16.881  178.171   23.534  164.177   24.228  123.837   8.3386  118.724   8.9683 5.112648 12.24589 
1 1 1    3    2   38 o  128.844   6.1736  191.891   18.182  204.255   25.480  179.064   25.952  132.468   8.4343  123.810   9.2095 8.658119 12.48812 
1 1 1    3    2   40 o   33.715   10.018   13.582   8.3079   13.582   8.3079   0.0000   0.0000   33.715   10.018  ?   ?  0.000000 10.01823 
1 1 1    3    2   41 o  175.895   9.4460  365.914   37.950  365.914   37.950   0.0000   0.0000  175.895   9.4460  ?   ?  0.000000 9.446046 
1 1 1    3    2   42 o  140.408   6.4657  230.204   20.756  259.827   28.875  198.536   29.855  148.194   8.5357  128.605   10.210 19.58937 13.30830 
1 1 1    3    2   43 o   47.361   8.2204   27.227   8.6016   25.982   11.836   28.621   12.522   45.369   11.397   47.574   11.590 -2.204723 16.25456 
1 1 1    3    2   44 o   76.863   10.830   73.391   18.555   0.0000   0.0000   73.391   18.555  ?   ?    76.863   10.830 0.000000 10.83008 
1 1 1    3    2   45 o   27.870   11.607   3.9334   12.286   0.0000   0.0000   3.9334   12.286  ?   ?    27.870   11.607 0.000000 11.60743 
1 1 1    3    2   46 o   62.028   7.5651   46.578   10.535   43.433   14.272   50.344   15.616   58.170   11.108   62.626   11.293 -4.456001 15.83978 
1 1 1    3    2   47 o   27.280   9.8574   8.2080   7.9075   11.457   9.9782   2.7233   12.965   31.244   11.098   27.420   11.697 3.823887 16.12420 
1 1 1    3    2   48 o   33.356   12.789   12.585   13.700   0.0000   0.0000   12.585   13.700  ?   ?    33.356   12.789 0.000000 12.78946 
1 1 1    3    2   49 o   62.488   8.1622   48.599   11.413   34.862   14.879   68.231   17.788   49.912   12.908   71.956   11.144 -22.04382 17.05326 
1 1 1    3    3    0 o  611.084   14.708  4287.14  206.038  4530.94  291.610  4044.10  291.154  627.440   20.300  592.589   21.468 34.85040 29.54609 
1 1 1    3    3    1 o  799.939   18.716  7353.76  343.219  7489.83  485.541  7217.86  485.229  805.864   26.318  790.992   26.798 14.87244 37.56006 
1 1 1    3    3    2 o  362.085   9.8848  1504.97   81.973  1445.85  116.054  1563.83  115.801  354.607   14.306  368.857   13.719 -14.25079 19.82056 
1 1 1    3    3    3 o  394.176   10.534  1783.67   95.107  1771.01  134.568  1796.31  134.435  392.465   14.984  395.272   14.863 -2.807190 21.10515 
1 1 1    3    3    4 o  603.241   14.664  4177.73  202.787  4263.25  286.545  4091.92  287.025  608.574   20.569  596.148   21.035 12.42639 29.42020 
1 1 1    3    3    5 o  1058.03   24.374 12887.40  591.184 13039.99  835.667 12734.53  836.456  1061.45   34.388  1048.80   34.838 12.65210 48.95142 
1 1 1    3    3    6 o  543.743   13.348  3393.32  166.379  3145.33  234.832  3643.29  235.762  522.734   19.631  562.796   18.298 -40.06146 26.83658 
1 1 1    3    3    7 o  543.012   13.291  3384.16  165.455  3331.96  233.239  3437.03  234.747  538.119   18.937  546.568   18.763 -8.448120 26.65784 
1 1 1    3    3    8 o  1181.39   26.938 16088.29  729.551 15794.55  1030.40 16383.55  1033.08  1166.50   38.585  1188.30   37.972 -21.80701 54.13611 
1 1 1    3    3    9 o  948.462   21.855 10353.86  475.187 10501.77  670.710 10204.81  673.329  952.808   30.747  939.065   31.321 13.74365 43.89066 
1 1 1    3    3   10 o  1384.55   31.476 22192.75  999.064 21718.44  1411.69 22668.67  1414.09  1361.78   45.283  1391.87   44.375 -30.08838 63.40107 
1 1 1    3    3   11 o  406.622   14.562  1902.52  135.526  1902.52  135.526   0.0000   0.0000  406.622   14.562  ?   ?  0.000000 14.56239 
1 1 1    3    3   12 o  327.561   8.8045  1232.10   66.054  1193.19   92.723  1272.19   94.123  322.034   12.584  332.560   12.368 -10.52567 17.64413 
1 1 1    3    3   13 o  1147.68   37.655 15424.07  989.360   0.0000   0.0000 15424.07  989.360  ?   ?   1147.68   37.655 0.000000 37.65511 
1 1 1    3    3   14 o  1005.40   32.911 11759.57  757.513 11759.57  757.513   0.0000   0.0000  1005.40   32.911  ?   ?  0.000000 32.91064 
1 1 1    3    3   15 o  290.662   11.508  971.207   76.530  971.207   76.530   0.0000   0.0000  290.662   11.508  ?   ?  0.000000 11.50805 
1 1 1    3    3   16 o  1016.32   23.255 11891.21  541.803 11784.65  766.068 11997.85  766.382  1008.96   33.165  1018.14   32.878 -9.181152 46.70032 
1 1 1    3    3   17 o  374.167   9.7011  1606.84   83.141  1561.77  117.538  1651.97  117.621  368.617   13.934  379.155   13.554 -10.53741 19.43912 
1 1 1    3    3   18 o  944.513   21.669 10257.36  469.193  9995.81  663.544 10518.91  663.535  930.342   31.156  954.580   30.360 -24.23773 43.50214 
1 1 1    3    3   19 f  680.326   15.963  5314.71  248.960  5260.19  352.073  5369.24  352.093  675.826   22.757  682.836   22.524 -7.010498 32.01871 
1 1 1    3    3   20 o  945.933   30.894 10343.21  669.041   0.0000   0.0000 10343.21  669.041  ?   ?   945.933   30.894 0.000000 30.89410 
1 1 1    3    3   21 o  1015.94   33.143 11958.63  770.876   0.0000   0.0000 11958.63  770.876  ?   ?   1015.94   33.143 0.000000 33.14343 
1 1 1    3    3   22 o  304.784   8.4366  1066.39   58.890  1069.85   83.180  1062.91   83.387  305.048   11.918  304.050   11.987 0.9984741 16.90305 
1 1 1    3    3   23 o  745.292   17.393  6392.39  297.164  6477.02  420.085  6307.62  420.422  748.342   24.520  738.385   24.873 9.957581 34.92702 
1 1 1    3    3   24 o  480.767   11.834  2655.80  130.429  2636.32  184.273  2675.36  184.637  478.113   16.839  481.660   16.747 -3.547424 23.74889 
1 1 1    3    3   25 o  359.809   9.4706  1487.94   78.050  1396.17  110.184  1580.37  110.575  347.987   13.840  370.382   13.043 -22.39523 19.01740 
1 1 1    3    3   26 o  217.924   7.0319  545.674   35.084  569.309   49.442  521.704   49.792  222.357   9.7228  212.785   10.238 9.572372 14.11887 
1 1 1    3    3   27 o  466.814   11.581  2509.23  123.934  2362.46  175.011  2656.87  175.528  451.478   16.939  479.100   16.004 -27.62149 23.30404 
1 1 1    3    3   28 o  150.949   8.6818  262.828   29.916  262.828   29.916   0.0000   0.0000  150.949   8.6818  ?   ?  0.000000 8.681768 
1 1 1    3    3   29 o   47.401   8.8743   26.683   9.2888   26.683   9.2888   0.0000   0.0000   47.401   8.8743  ?   ?  0.000000 8.874348 
1 1 1    3    3   30 o  612.837   14.700  4355.35  206.515  4234.27  291.657  4477.09  292.457  600.146   21.232  617.523   20.688 -17.37646 29.64491 
1 1 1    3    3   31 o   83.546   5.7432   80.549   10.933   81.088   15.260   79.981   15.671   83.553   8.0671   82.935   8.3562 0.6178818 11.61481 
1 1 1    3    3   32 o  315.920   8.7581  1151.26   63.367  1186.43   89.289  1115.56   89.944  319.770   12.203  309.906   12.687 9.863739 17.60318 
1 1 1    3    3   33 o  369.917   13.995  1595.73  118.462   0.0000   0.0000  1595.73  118.462  ?   ?   369.917   13.995 0.000000 13.99453 
1 1 1    3    3   35 o  221.965   7.2105  568.284   36.641  572.121   51.405  564.322   52.242  222.041   10.126  220.455   10.366 1.586609 14.49088 
1 1 1    3    3   36 o   57.016   9.3764   38.600   11.830   0.0000   0.0000   38.600   11.830  ?   ?    57.016   9.3764 0.000000 9.376379 
1 1 1    3    3   37 o  204.217   7.0034  481.754   32.738  490.755   45.833  472.379   46.779  205.374   9.7629  201.357   10.167 4.017014 14.09555 
1 1 1    3    3   38 o  193.060   6.8506  431.086   30.271  416.876   42.256  446.066   43.387  188.967   9.7878  195.515   9.7105 -6.547699 13.78748 
1 1 1    3    3   39 o   66.789   6.5141   52.065   9.8472   51.357   13.343   52.913   14.592   65.776   9.0919   66.590   9.8565 -0.8138809 13.40947 
1 1 1    3    3   40 o  126.494   8.6643  187.960   24.973  187.960   24.973   0.0000   0.0000  126.494   8.6643  ?   ?  0.000000 8.664297 
1 1 1    3    3   41 o   70.374   9.7106   59.535   15.249   59.535   15.249   0.0000   0.0000   70.374   9.7106  ?   ?  0.000000 9.710637 
1 1 1    3    3   42 o  157.241   9.3799  294.440   33.658  294.440   33.658   0.0000   0.0000  157.241   9.3799  ?   ?  0.000000 9.379901 
1 1 1    3    3   43 o  126.222   6.6415  186.999   19.150  169.556   25.881  208.101   28.468  118.671   9.5954  131.597   9.5003 -12.92619 13.50290 
1 1 1    3    3   44 o   21.718   8.8930   2.3908   7.0482   1.2202   8.8729   4.3926   11.603   23.016   9.7417   27.733   11.389 -4.716406 14.98699 
1 1 1    3    3   45 o   78.670   7.0629   73.872   12.602   83.746   16.760   61.026   19.117   82.834   8.9687   68.559   12.628 14.27507 15.48916 
1 1 1    3    3   46 o   34.489   12.632   13.631   13.046   0.0000   0.0000   13.631   13.046  ?   ?    34.489   12.632 0.000000 12.63172 
1 1 1    3    3   47 o  128.635   6.8514  197.956   20.131  189.954   27.306  207.483   29.796  123.423   9.7295  128.514   10.197 -5.091393 14.09422 
1 1 1    3    3   48 o   39.111   9.8823   19.954   8.8624   21.310   11.315   17.803   14.256   39.819   11.655   37.072   13.255 2.746861 17.65025 
1 1 1    3    3   49 o   52.054   9.3603   34.713   10.759   45.172   13.750   18.196   17.279   58.732   10.602   37.794   14.395 20.93751 17.87781 
1 1 1    3    4    0 o  926.159   21.349  9865.36  453.278 10424.79  641.699  9308.25  640.367  950.147   29.496  897.380   31.176 52.76666 42.91789 
1 1 1    3    4    1 o  829.646   19.335  7911.56  367.731  8020.71  520.385  7802.69  519.717  833.769   27.262  822.278   27.610 11.49109 38.80137 
1 1 1    3    4    2 f  422.547   10.972  2049.74  106.187  2008.03  150.402  2091.20  149.942  417.875   15.728  426.484   15.361 -8.609833 21.98535 
1 1 1    3    4    3 o  589.868   14.323  3994.29  193.675  3984.83  274.048  4003.72  273.746  588.366   20.349  589.769   20.277 -1.402771 28.72704 
1 1 1    3    4    4 o  1492.14   34.001 25738.87  1163.04 26609.81  1644.87 24868.11  1644.70  1510.34   47.566  1459.12   49.240 51.22314 68.46266 
1 1 1    3    4    5 o  214.318   7.5626  527.362   37.098  565.411   52.267  488.733   52.664  221.773   10.309  206.093   11.189 15.68022 15.21379 
1 1 1    3    4    6 o  496.448   12.515  2830.04  142.318  2921.79  200.922  2737.66  201.616  504.021   17.415  487.796   18.061 16.22409 25.08960 
1 1 1    3    4    7 o  677.761   16.159  5275.65  251.075  5320.43  354.157  5230.40  355.997  679.600   22.764  673.771   23.082 5.828369 32.41919 
1 1 1    3    4    8 o  472.441   11.919  2562.98  128.986  2620.03  181.319  2504.53  183.528  477.275   16.597  466.564   17.188 10.71072 23.89375 
1 1 1    3    4    9 o  1089.06   24.885 13672.49  621.282 13328.69  876.919 14018.97  880.341  1071.46   35.751  1099.19   34.981 -27.72009 50.01828 
1 1 1    3    4   10 o  930.343   30.471 10031.65  648.999 10031.65  648.999   0.0000   0.0000  930.343   30.471  ?   ?  0.000000 30.47107 
1 1 1    3    4   11 o  517.810   12.548  3079.82  148.953  2953.32  209.155  3210.00  212.179  506.178   18.054  527.821   17.560 -21.64276 25.18492 
1 1 1    3    4   12 o  314.267   8.5911  1134.13   61.835  1108.72   86.403  1160.81   88.533  310.436   12.165  317.654   12.180 -7.217987 17.21445 
1 1 1    3    4   13 o  407.377   14.783  1910.64  137.831   0.0000   0.0000  1910.64  137.831  ?   ?   407.377   14.783 0.000000 14.78333 
1 1 1    3    4   14 o  572.927   13.743  3771.08  180.498  3948.98  254.624  3591.38  255.907  585.370   19.000  558.037   20.037 27.33344 27.61260 
1 1 1    3    4   15 o  256.157   10.654  754.225   62.427  754.225   62.427   0.0000   0.0000  256.157   10.654  ?   ?  0.000000 10.65403 
1 1 1    3    4   16 o  357.303   13.271  1467.32  108.512  1467.32  108.512   0.0000   0.0000  357.303   13.271  ?   ?  0.000000 13.27076 
1 1 1    3    4   17 o  511.861   12.437  3006.25  145.934  2969.07  206.202  3043.56  206.563  508.106   17.730  514.466   17.540 -6.360413 24.94000 
1 1 1    3    4   18 o  1217.64   27.695 17081.24  773.071 16810.07  1093.15 17352.55  1093.42  1204.09   39.657  1223.60   39.031 -19.51196 55.64202 
1 1 1    3    4   19 o  1454.44   33.009 24436.55  1100.58 24066.77  1556.31 24806.48  1556.61  1436.79   47.315  1459.10   46.596 -22.30408 66.40705 
1 1 1    3    4   20 o  492.577   12.050  2784.33  136.072  2800.78  192.301  2767.83  192.570  493.455   17.025  490.527   17.151 2.927246 24.16638 
1 1 1    3    4   21 o  480.936   16.793  2661.33  184.859   0.0000   0.0000  2661.33  184.859  ?   ?   480.936   16.793 0.000000 16.79273 
1 1 1    3    4   22 o  708.802   23.607  5800.55  383.059   0.0000   0.0000  5800.55  383.059  ?   ?   708.802   23.607 0.000000 23.60738 
1 1 1    3    4   23 o  551.443   13.281  3494.15  167.892  3491.36  237.236  3496.95  237.635  550.219   18.836  550.657   18.853 -0.4381104 26.64973 
1 1 1    3    4   24 o  844.569   19.597  8233.63  379.421  8423.08  536.362  8043.86  536.804  850.909   27.533  831.208   28.212 19.70081 39.42046 
1 1 1    3    4   25 o  429.811   10.847  2124.71  106.790  2159.22  150.819  2090.01  151.231  432.580   15.232  425.527   15.529 7.053253 21.75259 
1 1 1    3    4   26 o  692.734   16.341  5543.46  259.501  5557.70  366.733  5529.17  367.249  690.542   23.199  688.719   23.294 1.823059 32.87592 
1 1 1    3    4   27 o  490.801   12.100  2775.33  136.136  2912.27  192.254  2637.61  192.799  501.314   16.752  476.769   17.671 24.54559 24.34934 
1 1 1    3    4   28 o  269.044   7.8690  832.532   48.482  830.126   68.265  834.980   68.865  268.197   11.127  268.971   11.193 -0.7735596 15.78293 
1 1 1    3    4   29 o  501.308   17.575  2926.52  201.660  2926.52  201.660   0.0000   0.0000  501.308   17.575  ?   ?  0.000000 17.57470 
1 1 1    3    4   30 o  272.861   11.243  860.832   70.176  860.832   70.176   0.0000   0.0000  272.861   11.243  ?   ?  0.000000 11.24294 
1 1 1    3    4   31 o  425.701   10.840  2094.34  105.702  2088.52  149.002  2100.24  149.972  423.360   15.378  424.521   15.436 -1.161255 21.78897 
1 1 1    3    4   32 o  298.173   8.4328  1025.25   57.584  1044.08   80.962  1005.98   81.918  300.041   11.794  294.398   12.164 5.643463 16.94276 
1 1 1    3    4   33 o  278.779   11.442  901.920   72.970  901.920   72.970   0.0000   0.0000  278.779   11.442  ?   ?  0.000000 11.44218 
1 1 1    3    4   34 o  452.917   11.456  2380.63  118.852  2385.88  167.467  2375.30  168.703  450.629   16.238  449.518   16.399 1.110718 23.07750 
1 1 1    3    4   35 o   95.942   8.6680  107.169   18.859   0.0000   0.0000  107.169   18.859  ?   ?    95.942   8.6680 0.000000 8.668028 
1 1 1    3    4   36 o  203.461   10.032  481.234   46.649   0.0000   0.0000  481.234   46.649  ?   ?   203.461   10.032 0.000000 10.03226 
1 1 1    3    4   37 o  179.164   6.6556  370.712   27.289  354.319   38.072  388.032   39.134  174.457   9.5561  182.642   9.3781 -8.184814 13.38907 
1 1 1    3    4   38 o  103.337   6.1469  123.618   14.496  116.211   19.694  132.375   21.414   99.681   8.7056  106.399   8.8597 -6.718002 12.42096 
1 1 1    3    4   39 o  187.168   6.8973  406.244   29.544  367.391   40.797  449.087   42.840  176.801   10.108  195.769   9.5748 -18.96803 13.92285 
1 1 1    3    4   40 o  102.951   8.9374  125.058   20.884  125.058   20.884   0.0000   0.0000  102.951   8.9374  ?   ?  0.000000 8.937391 
1 1 1    3    4   41 o   38.802   9.4182   18.464   8.2919   21.021   10.673   14.572   13.170   41.251   11.061   36.365   12.765 4.885880 16.89049 
1 1 1    3    4   42 o   38.170   9.3485   17.965   8.1141   29.085   10.430   0.9141   12.915   48.654   9.6913   27.285   11.658 21.36987 15.15981 
1 1 1    3    4   43 o   73.070   9.5970   64.907   15.688   64.907   15.688   0.0000   0.0000   73.070   9.5970  ?   ?  0.000000 9.597032 
1 1 1    3    4   44 o   87.375   9.3152   92.855   18.371   92.855   18.371   0.0000   0.0000   87.375   9.3152  ?   ?  0.000000 9.315228 
1 1 1    3    4   45 o  140.745   6.7941  234.747   21.856  231.916   29.819  238.034   32.129  137.768   9.4999  138.973   10.155 -1.205841 13.90579 
1 1 1    3    4   46 o   57.238   8.5478   40.330   10.873   44.143   14.125   34.785   17.033   58.764   10.886   50.477   14.152 8.286453 17.85462 
1 1 1    3    4   47 o   86.531   11.050   96.170   21.420   0.0000   0.0000   96.170   21.420  ?   ?    86.531   11.050 0.000000 11.04975 
1 1 1    3    4   48 o   56.393   13.154   44.117   16.693   0.0000   0.0000   44.117   16.693  ?   ?    56.393   13.154 0.000000 13.15442 
1 1 1    3    4   49 o   40.164   9.8681   21.113   9.0196   2.9919   11.149   55.434   15.344   25.707   10.902   65.195   10.633 -39.48720 15.22854 
1 1 1    3    5    0 o  600.324   14.439  4137.32  198.711  4137.32  198.711   0.0000   0.0000  600.324   14.439  ?   ?  0.000000 14.43898 
1 1 1    3    5    1 o  873.402   20.269  8770.62  405.829  8529.12  574.510  9011.14  573.349  859.393   29.204  883.559   28.343 -24.16656 40.69627 
1 1 1    3    5    2 o  676.867   16.057  5261.52  249.158  5431.85  352.945  5092.31  351.784  686.744   22.449  664.813   23.117 21.93103 32.22376 
1 1 1    3    5    3 o  1131.64   25.925 14752.14  672.557 15179.04  951.380 14325.66  950.900  1144.60   36.304  1111.58   37.369 33.02795 52.10001 
1 1 1    3    5    4 o  594.412   14.415  4056.15  196.431  3976.83  278.026  4135.20  277.565  587.734   20.667  599.391   20.229 -11.65698 28.91978 
1 1 1    3    5    5 o  958.550   22.186 10570.11  487.519 10469.38  689.821 10670.63  689.091  951.666   31.663  960.865   31.325 -9.199097 44.54040 
1 1 1    3    5    6 o  823.479   27.415  7824.79  516.809   0.0000   0.0000  7824.79  516.809  ?   ?   823.479   27.415 0.000000 27.41472 
1 1 1    3    5    7 o  131.286   6.4993  198.113   19.500  186.526   27.297  210.189   27.866  127.173   9.4302  135.070   9.0519 -7.896935 13.07151 
1 1 1    3    5    8 o  835.453   19.502  8027.21  373.509  7953.44  526.691  8101.85  529.766  829.739   27.728  837.476   27.632 -7.736755 39.14563 
1 1 1    3    5    9 o  373.346   13.963  1603.06  119.294  1603.06  119.294   0.0000   0.0000  373.346   13.963  ?   ?  0.000000 13.96284 
1 1 1    3    5   10 o  595.817   20.513  4094.41  279.759   0.0000   0.0000  4094.41  279.759  ?   ?   595.817   20.513 0.000000 20.51258 
1 1 1    3    5   11 o   95.165   5.5615  104.206   12.080   85.133   16.233  127.875   18.084   85.733   8.3658  105.312   7.5405 -19.57829 11.26255 
1 1 1    3    5   12 o  138.691   8.8161  221.618   27.885   0.0000   0.0000  221.618   27.885  ?   ?   138.691   8.8161 0.000000 8.816051 
1 1 1    3    5   13 o  804.734   18.679  7457.90  344.590  7412.94  485.914  7503.40  488.746  799.971   26.533  804.844   26.526 -4.873657 37.51817 
1 1 1    3    5   14 o  896.774   20.664  9261.66  424.819  9192.25  599.690  9331.59  601.885  890.785   29.407  897.556   29.291 -6.770569 41.50588 
1 1 1    3    5   15 o  872.750   20.122  8761.64  402.583  8712.80  568.535  8810.75  570.146  868.291   28.601  873.183   28.521 -4.892090 40.39156 
1 1 1    3    5   16 o  291.496   8.1901  975.186   54.675  926.695   76.856  1024.87   77.797  283.948   11.833  298.664   11.384 -14.71588 16.41954 
1 1 1    3    5   17 o  839.031   27.521  8118.05  528.627  8118.05  528.627   0.0000   0.0000  839.031   27.521  ?   ?  0.000000 27.52073 
1 1 1    3    5   18 o  561.266   19.095  3623.91  245.334  3623.91  245.334   0.0000   0.0000  561.266   19.095  ?   ?  0.000000 19.09518 
1 1 1    3    5   19 o  599.283   14.262  4122.73  195.941  4130.44  276.811  4114.98  277.396  599.056   20.185  597.923   20.267 1.133057 28.60401 
1 1 1    3    5   20 o  623.078   14.761  4457.95  210.837  4405.25  297.868  4510.87  298.470  618.457   21.040  625.865   20.832 -7.407715 29.60825 
1 1 1    3    5   21 o  1017.63   23.319 11932.71  543.996 11933.37  769.002 11932.05  769.651  1014.44   33.112  1014.37   33.142 0.6652832E-01 46.84883 
1 1 1    3    5   22 o  353.595   13.284  1438.10  107.491   0.0000   0.0000  1438.10  107.491  ?   ?   353.595   13.284 0.000000 13.28434 
1 1 1    3    5   23 o  527.851   18.220  3213.35  220.144   0.0000   0.0000  3213.35  220.144  ?   ?   527.851   18.220 0.000000 18.22001 
1 1 1    3    5   24 o  312.918   8.6223  1124.85   61.793  1173.56   87.154  1075.61   87.625  319.309   11.927  305.606   12.534 13.70245 17.30199 
1 1 1    3    5   25 o  578.953   13.898  3860.45  184.462  3860.36  260.546  3860.54  261.191  577.222   19.719  577.221   19.768 0.1708984E-02 27.92126 
1 1 1    3    5   26 o  851.453   19.841  8410.00  387.271  8369.09  547.303  8451.03  548.067  843.732   28.336  847.932   28.234 -4.200439 40.00152 
1 1 1    3    5   27 o  331.466   8.9817  1263.98   68.186  1254.56   96.083  1273.54   96.779  329.616   12.740  332.105   12.735 -2.488953 18.01363 
1 1 1    3    5   28 o  300.267   8.4227  1037.40   57.920  1024.43   81.522  1050.61   82.307  297.806   11.965  301.600   11.928 -3.793884 16.89515 
1 1 1    3    5   29 o  188.919   6.6357  410.477   28.694  385.074   40.280  436.649   40.885  182.621   9.6558  194.561   9.1926 -11.94046 13.33186 
1 1 1    3    5   30 o  172.764   6.4506  343.413   25.503  348.971   35.735  337.643   36.407  173.851   8.9970  170.952   9.3253 2.899078 12.95787 
1 1 1    3    5   31 o  236.443   10.407  646.644   56.271  646.644   56.271   0.0000   0.0000  236.443   10.407  ?   ?  0.000000 10.40687 
1 1 1    3    5   32 o  181.974   9.2704  383.000   38.546  383.000   38.546   0.0000   0.0000  181.974   9.2704  ?   ?  0.000000 9.270434 
1 1 1    3    5   33 o  172.200   6.4904  341.565   25.576  311.617   35.664  373.274   36.697  163.991   9.5276  179.642   8.9391 -15.65071 13.06452 
1 1 1    3    5   34 o  238.200   10.726  658.555   58.423   0.0000   0.0000  658.555   58.423  ?   ?   238.200   10.726 0.000000 10.72645 
1 1 1    3    5   35 o   94.732   5.9143  103.639   12.780  114.567   17.838   92.114   18.319   99.344   7.8975   88.802   9.1283 10.54118 12.07048 
1 1 1    3    5   36 o  216.441   10.356  545.030   51.235   0.0000   0.0000  545.030   51.235  ?   ?   216.441   10.356 0.000000 10.35593 
1 1 1    3    5   37 o  113.025   8.8977  148.980   22.868   0.0000   0.0000  148.980   22.868  ?   ?   113.025   8.8977 0.000000 8.897700 
1 1 1    3    5   38 o  159.620   6.6459  294.837   24.266  252.037   32.959  345.493   35.857  146.707   9.8573  172.112   9.1205 -25.40536 13.42941 
1 1 1    3    5   39 o   53.115   8.3283   33.596   9.8076   33.083   12.515   34.411   15.789   52.125   10.828   52.763   13.111 -0.6387711 17.00389 
1 1 1    3    5   40 o  133.060   6.5627  205.929   19.957  219.768   27.498  190.528   29.009  136.682   8.8231  126.731   10.068 9.950645 13.38667 
1 1 1    3    5   41 o   63.691   10.269   49.293   14.483   49.293   14.483   0.0000   0.0000   63.691   10.269  ?   ?  0.000000 10.26851 
1 1 1    3    5   42 o   67.842   7.1111   54.435   10.895   54.427   14.491   54.445   16.526   66.969   9.7227   66.382   11.262 0.5871887 14.87802 
1 1 1    3    5   43 o  152.724   6.7753  274.078   23.662  263.753   32.484  285.749   34.536  147.981   9.6279  153.884   9.8416 -5.903214 13.76785 
1 1 1    3    5   44 o  216.029   10.832  573.922   53.471  573.922   53.471   0.0000   0.0000  216.029   10.832  ?   ?  0.000000 10.83177 
1 1 1    3    5   45 o   75.211   9.7261   69.984   16.377   69.984   16.377   0.0000   0.0000   75.211   9.7261  ?   ?  0.000000 9.726060 
1 1 1    3    5   46 f   75.506   7.3915   68.642   12.631   58.748   16.439   82.899   19.734   67.928   10.927   80.904   10.918 -12.97558 15.44716 
1 1 1    3    5   47 o   30.300   9.3008   11.499   7.0784   16.360   8.5316   0.7604   12.680   35.611   10.027   26.100   11.352 9.510794 15.14675 
1 1 1    3    5   48 o   16.574   7.3624  -1.4466   5.5969  -0.7114   6.4873  -3.5869   11.069   18.390   8.0570   22.340   10.103 -3.949739 12.92254 
1 1 1    3    6    0 o  233.596   7.4756  626.365   39.981  655.459   56.030  596.185   57.067  238.818   10.258  227.697   10.965 11.12065 15.01531 
1 1 1    3    6    1 o  1313.62   29.962 19912.74  902.292 19912.74  902.292   0.0000   0.0000  1313.62   29.962  ?   ?  0.000000 29.96246 
1 1 1    3    6    2 o  181.025   6.7912  376.277   28.133  376.277   28.133   0.0000   0.0000  181.025   6.7912  ?   ?  0.000000 6.791228 
1 1 1    3    6    3 o  1377.93   31.337 21922.95  989.868 22575.59  1400.78 21271.97  1398.99  1392.73   43.928  1351.27   45.226 41.46350 63.04823 
1 1 1    3    6    4 o  1184.01   27.087 16156.56  735.221 16217.01  1040.22 16096.22  1039.30  1182.37   38.428  1177.91   38.540 4.456909 54.42507 
1 1 1    3    6    5 o  1235.20   28.216 17593.45  798.962 18168.35  1130.33 17019.43  1129.47  1251.04   39.462  1210.29   40.767 40.75500 56.73800 
1 1 1    3    6    6 o  676.920   16.159  5263.24  250.757  5290.10  355.159  5236.55  354.091  677.549   22.899  674.100   22.947 3.449158 32.41767 
1 1 1    3    6    7 o  556.019   19.447  3559.57  247.500   0.0000   0.0000  3559.57  247.500  ?   ?   556.019   19.447 0.000000 19.44710 
1 1 1    3    6    9 o  438.650   16.223  2215.07  162.854   0.0000   0.0000  2215.07  162.854  ?   ?   438.650   16.223 0.000000 16.22298 
1 1 1    3    6   10 o  504.896   12.530  2928.27  145.023  2948.00  202.811  2907.63  207.454  505.774   17.518  502.212   18.049 3.561920 25.15232 
1 1 1    3    6   11 o  244.834   11.198  689.794   62.682   0.0000   0.0000  689.794   62.682  ?   ?   244.834   11.198 0.000000 11.19755 
1 1 1    3    6   12 o  410.640   15.224  1941.89  143.068   0.0000   0.0000  1941.89  143.068  ?   ?   410.640   15.224 0.000000 15.22421 
1 1 1    3    6   13 o  800.942   18.610  7384.85  341.708  7326.17  480.915  7444.68  485.616  795.599   26.404  802.001   26.449 -6.402527 37.37320 
1 1 1    3    6   14 o   98.010   5.5991  110.499   12.528  117.655   17.045  102.092   18.475  101.015   7.4123   93.942   8.6769 7.073380 11.41183 
1 1 1    3    6   15 o  509.054   12.400  2973.91  144.709  2909.32  203.474  3040.02  205.847  502.869   17.678  514.073   17.493 -11.20395 24.86960 
1 1 1    3    6   16 o  574.358   13.752  3786.16  181.068  3737.65  255.152  3835.37  256.994  569.956   19.557  577.380   19.444 -7.423828 27.57792 
1 1 1    3    6   17 o  222.574   7.0670  568.590   36.013  522.211   50.425  616.874   51.451  213.120   10.352  231.712   9.7075 -18.59193 14.19152 
1 1 1    3    6   18 o  462.376   16.215  2458.02  171.607  2458.02  171.607   0.0000   0.0000  462.376   16.215  ?   ?  0.000000 16.21487 
1 1 1    3    6   19 o  564.393   19.190  3665.67  247.930  3665.67  247.930   0.0000   0.0000  564.393   19.190  ?   ?  0.000000 19.19022 
1 1 1    3    6   20 o  541.805   13.077  3369.76  162.429  3363.95  229.239  3375.62  230.182  540.620   18.524  541.553   18.568 -0.9326782 26.22842 
1 1 1    3    6   21 o  235.808   7.2926  638.322   39.375  666.963   55.359  608.997   56.015  240.888   10.047  230.122   10.647 10.76616 14.63894 
1 1 1    3    6   22 o  540.483   13.064  3355.58  161.863  3347.54  228.503  3363.68  229.317  538.936   18.523  540.233   18.544 -1.296265 26.20997 
1 1 1    3    6   23 o  149.589   6.1038  257.070   20.887  252.838   29.344  261.417   29.738  148.177   8.6767  150.680   8.6453 -2.503891 12.24848 
1 1 1    3    6   24 o  308.074   12.163  1092.95   85.729   0.0000   0.0000  1092.95   85.729  ?   ?   308.074   12.163 0.000000 12.16269 
1 1 1    3    6   25 o  263.485   11.083  799.737   66.792   0.0000   0.0000  799.737   66.792  ?   ?   263.485   11.083 0.000000 11.08265 
1 1 1    3    6   26 f  403.506   14.668  1881.61  135.453  1881.61  135.453   0.0000   0.0000  403.506   14.668  ?   ?  0.000000 14.66768 
1 1 1    3    6   27 o  711.392   16.832  5863.62  274.498  6139.01  387.701  5586.81  388.700  723.951   23.392  689.793   24.620 34.15802 33.96062 
1 1 1    3    6   28 o  328.974   8.9520  1245.79   67.449  1224.88   94.912  1267.13   95.871  325.487   12.745  331.081   12.655 -5.593994 17.96024 
1 1 1    3    6   29 o  412.386   10.580  1961.59   99.941  2026.14  140.801  1896.05  141.881  417.902   14.720  404.036   15.346 13.86591 21.26460 
1 1 1    3    6   30 o  215.172   7.0629  532.842   34.792  567.524   48.804  497.002   49.612  221.695   9.6258  207.292   10.474 14.40302 14.22539 
1 1 1    3    6   31 o  113.488   8.2593  149.094   21.341  149.094   21.341   0.0000   0.0000  113.488   8.2593  ?   ?  0.000000 8.259349 
1 1 1    3    6   32 o  201.895   9.6888  471.656   44.712  471.656   44.712   0.0000   0.0000  201.895   9.6888  ?   ?  0.000000 9.688832 
1 1 1    3    6   34 o  272.887   8.0616  859.534   50.376  863.833   70.573  855.068   71.933  272.654   11.315  271.172   11.598 1.482117 16.20351 
1 1 1    3    6   35 o   83.645   5.9500   80.904   11.335   75.272   15.690   87.051   16.392   80.257   8.6653   86.424   8.3788 -6.167053 12.05367 
1 1 1    3    6   36 f  372.458   9.9287  1610.36   84.699  1592.15  119.023  1629.04  120.558  367.979   14.136  372.211   14.155 -4.231445 20.00430 
1 1 1    3    6   37 o  193.077   10.263  435.180   45.265   0.0000   0.0000  435.180   45.265  ?   ?   193.077   10.263 0.000000 10.26348 
1 1 1    3    6   38 o   70.227   11.357   59.244   17.660   0.0000   0.0000   59.244   17.660  ?   ?    70.227   11.357 0.000000 11.35678 
1 1 1    3    6   39 o  228.911   10.678  618.184   55.878  618.184   55.878   0.0000   0.0000  228.911   10.678  ?   ?  0.000000 10.67766 
1 1 1    3    6   40 o   22.069   8.9037   2.6746   6.9432  -0.9795   8.4603   10.213   12.151   21.425   9.2964   32.668   12.151 -11.24371 15.29894 
1 1 1    3    6   41 o   44.828   8.7897   24.441   8.7098   24.055   11.014   25.086   14.231   44.019   10.957   44.847   13.055 -0.8276253 17.04384 
1 1 1    3    6   42 o  106.781   6.5807  133.633   16.031  102.872   21.742  170.278   23.730   92.049   10.490  119.636   8.7121 -27.58721 13.63622 
1 1 1    3    6   43 o   45.357   8.9825   25.341   9.0095   22.886   11.989   28.525   13.655   42.462   11.862   47.151   12.451 -4.689110 17.19691 
1 1 1    3    6   44 o   80.592   11.150   81.297   20.049   0.0000   0.0000   81.297   20.049  ?   ?    80.592   11.150 0.000000 11.15040 
1 1 1    3    6   45 o   90.465   6.9411   97.468   14.285  100.802   18.863   92.985   21.873   90.757   9.1931   85.711   11.416 5.045677 14.65716 
1 1 1    3    6   46 o   46.606   10.884   28.124   11.417   28.124   11.417   0.0000   0.0000   46.606   10.884  ?   ?  0.000000 10.88394 
1 1 1    3    6   47 o   18.826   8.3592  -1.6881   7.2079  -1.6881   7.2079   0.0000   0.0000   18.826   8.3592  ?   ?  0.000000 8.359159 
1 1 1    3    6   48 o   35.881   11.098   16.919   10.055   16.919   10.055   0.0000   0.0000   35.881   11.098  ?   ?  0.000000 11.09761 
1 1 1    3    7    0 o  666.197   15.721  5096.68  240.088  4758.52  338.868  5437.52  340.208  642.621   23.040  687.205   21.622 -44.58386 31.59674 
1 1 1    3    7    1 o  246.577   7.6222  697.880   43.034  602.056   60.247  797.698   61.490  228.780   11.524  263.506   10.198 -34.72581 15.38899 
1 1 1    3    7    3 o  733.480   17.236  6180.57  289.812  6180.57  289.812   0.0000   0.0000  733.480   17.236  ?   ?  0.000000 17.23573 
1 1 1    3    7    4 o  683.729   23.094  5387.00  361.455  5387.00  361.455   0.0000   0.0000  683.729   23.094  ?   ?  0.000000 23.09379 
1 1 1    3    7    5 o  140.851   6.4032  227.947   20.621  205.586   29.663  248.863   28.688  133.517   9.7585  147.056   8.5466 -13.53911 12.97202 
1 1 1    3    7    6 o  555.257   13.621  3539.73  173.382  3447.61  245.746  3631.03  244.655  547.154   19.624  561.616   19.030 -14.46136 27.33570 
1 1 1    3    7    7 o  1068.56   35.137 13259.71  859.566 13259.71  859.566   0.0000   0.0000  1068.56   35.137  ?   ?  0.000000 35.13744 
1 1 1    3    7    9 o  938.899   31.153 10244.28  669.596   0.0000   0.0000 10244.28  669.596  ?   ?   938.899   31.153 0.000000 31.15276 
1 1 1    3    7   10 o  851.554   28.462  8418.81  554.836   0.0000   0.0000  8418.81  554.836  ?   ?   851.554   28.462 0.000000 28.46190 
1 1 1    3    7   11 o  585.306   14.311  3938.60  192.021  4112.78  268.146  3755.25  275.106  597.004   19.619  570.136   21.085 26.86737 28.80091 
1 1 1    3    7   12 o  690.859   16.359  5490.30  259.079  5546.95  363.047  5431.52  369.834  692.864   22.888  685.443   23.571 7.420959 32.85542 
1 1 1    3    7   13 o  171.110   9.7247  337.031   37.989   0.0000   0.0000  337.031   37.989  ?   ?   171.110   9.7247 0.000000 9.724691 
1 1 1    3    7   14 o  202.015   6.9099  468.517   31.953  484.388   43.475  449.871   47.122  205.285   9.2620  197.742   10.432 7.542877 13.95021 
1 1 1    3    7   15 o  745.330   17.281  6381.39  295.263  6045.32  415.477  6724.31  419.684  724.138   25.066  763.948   23.994 -39.81006 34.69860 
1 1 1    3    7   16 o  589.566   14.091  3989.38  190.448  3932.42  267.845  4047.62  270.849  584.612   20.015  593.130   19.948 -8.518250 28.25809 
1 1 1    3    7   17 o  559.167   13.488  3588.25  172.903  3651.22  243.378  3524.09  245.682  563.408   18.870  553.446   19.394 9.961609 27.05939 
1 1 1    3    7   18 o  475.364   11.735  2592.71  127.878  2545.56  179.865  2640.90  181.843  470.487   16.703  479.239   16.577 -8.752319 23.53241 
1 1 1    3    7   19 o   62.284   7.8268   45.188   10.929   45.188   10.929   0.0000   0.0000   62.284   7.8268  ?   ?  0.000000 7.826795 
1 1 1    3    7   20 o  306.984   11.984  1083.27   84.176  1083.27   84.176   0.0000   0.0000  306.984   11.984  ?   ?  0.000000 11.98420 
1 1 1    3    7   21 o  280.012   8.0836  900.114   51.835  994.780   72.776  802.637   73.848  294.210   10.809  264.122   12.230 30.08823 16.32148 
1 1 1    3    7   22 o  273.217   7.9209  857.085   49.559  787.529   69.567  928.761   70.620  261.618   11.628  284.217   10.859 -22.59814 15.91009 
1 1 1    3    7   23 o  621.063   14.818  4438.60  210.972  4674.20  297.755  4201.09  298.967  635.885   20.453  602.492   21.681 33.39215 29.80564 
1 1 1    3    7   24 o  731.511   17.144  6174.68  287.489  5977.02  405.954  6373.54  407.191  716.717   24.745  740.451   24.020 -23.73438 34.48582 
1 1 1    3    7   25 o  395.634   14.555  1807.28  131.787   0.0000   0.0000  1807.28  131.787  ?   ?   395.634   14.555 0.000000 14.55523 
1 1 1    3    7   26 o  758.754   25.578  6752.61  444.260   0.0000   0.0000  6752.61  444.260  ?   ?   758.754   25.578 0.000000 25.57753 
1 1 1    3    7   27 o  375.837   9.8738  1626.52   84.997  1745.36  119.653  1505.46  120.763  388.582   13.452  360.573   14.640 28.00912 19.88218 
1 1 1    3    7   28 o  347.559   9.3119  1391.11   74.126  1363.08  104.248  1419.77  105.423  343.210   13.275  350.315   13.151 -7.104095 18.68588 
1 1 1    3    7   29 o  535.717   13.124  3319.65  161.175  3496.83  227.308  3140.50  228.569  547.290   18.143  518.014   19.281 29.27588 26.47486 
1 1 1    3    7   30 o  388.579   10.144  1742.91   90.284  1770.94  127.067  1714.34  128.304  390.380   14.222  383.941   14.604 6.439209 20.38501 
1 1 1    3    7   31 o  120.948   5.9452  168.496   16.433  167.255   22.928  169.807   23.566  120.212   8.3722  121.106   8.5432 -0.8937836 11.96160 
1 1 1    3    7   32 o  105.023   5.8929  127.170   14.131  114.810   19.550  140.691   20.448   99.417   8.6647  110.204   8.1516 -10.78699 11.89639 
1 1 1    3    7   33 o  317.418   8.8547  1163.58   64.370  1184.06   90.331  1142.44   91.750  319.072   12.373  313.244   12.804 5.827850 17.80536 
1 1 1    3    7   34 o   75.874   8.3668   67.222   14.312   67.222   14.312   0.0000   0.0000   75.874   8.3668  ?   ?  0.000000 8.366837 
1 1 1    3    7   36 o  237.837   7.5893  653.781   41.326  545.426   57.285  771.370   59.676  215.998   11.612  257.549   10.127 -41.55150 15.40746 
1 1 1    3    7   37 f  133.167   6.4469  205.051   19.622  188.138   26.449  225.759   29.265  126.974   9.1476  139.128   9.2279 -12.15353 12.99355 
1 1 1    3    7   38 o  370.908   10.029  1609.20   85.195  1547.77  119.523  1672.64  121.467  359.821   14.520  374.432   14.177 -14.61166 20.29284 
1 1 1    3    7   39 o  112.950   9.6874  150.700   24.842   0.0000   0.0000  150.700   24.842  ?   ?   112.950   9.6874 0.000000 9.687428 
1 1 1    3    7   40 f  123.905   9.6836  182.058   27.287   0.0000   0.0000  182.058   27.287  ?   ?   123.905   9.6836 0.000000 9.683553 
1 1 1    3    7   41 o  100.062   9.1971  119.304   20.861  119.304   20.861   0.0000   0.0000  100.062   9.1971  ?   ?  0.000000 9.197078 
1 1 1    3    7   42 o  105.064   6.7354  129.596   16.137  128.014   21.814  131.507   23.982  103.321   9.3096  104.300   10.159 -0.9794464 13.77924 
1 1 1    3    7   43 o   73.706   7.0796   64.488   11.815   61.640   15.489   68.453   18.273   70.964   9.7808   74.212   11.079 -3.248009 14.77901 
1 1 1    3    7   44 o   27.100   9.0969   8.4732   6.6668   11.100   8.2502   3.5306   11.317   30.579   10.116   26.866   11.161 3.712563 15.06324 
1 1 1    3    7   45 o   21.317   8.5467   3.0150   6.3547   3.6678   7.4966   1.3484   11.978   23.137   9.2806   26.117   11.194 -2.979891 14.54102 
1 1 1    3    7   46 o   42.777   9.0879   23.075   8.6366   8.9455   11.082   44.938   13.784   29.980   11.501   59.384   10.510 -29.40379 15.57962 
1 1 1    3    7   47 o   76.189   7.8872   71.014   13.577   63.378   16.286   88.411   24.582   70.350   10.412   80.321   13.851 -9.970406 17.32782 
1 1 1    3    8    0 f  830.387   27.424  7961.30  521.325   0.0000   0.0000  7961.30  521.325  ?   ?   830.387   27.424 0.000000 27.42365 
1 1 1    3    8    1 o  130.662   6.0380  196.165   18.037  182.717   25.106  210.510   25.931  125.914   8.7522  135.220   8.4067 -9.305672 12.13566 
1 1 1    3    8    2 o  313.629   8.7436  1129.05   62.803  1016.59   88.071  1245.41   89.583  297.322   12.952  329.220   11.889 -31.89807 17.58173 
1 1 1    3    8    3 o  621.200   21.019  4444.67  298.897  4444.67  298.897   0.0000   0.0000  621.200   21.019  ?   ?  0.000000 21.01927 
1 1 1    3    8    4 o  283.034   8.3118  919.569   53.872  919.569   53.872   0.0000   0.0000  283.034   8.3118  ?   ?  0.000000 8.311774 
1 1 1    3    8    5 o  1063.02   24.359 13024.09  593.607 13024.09  593.607   0.0000   0.0000  1063.02   24.359  ?   ?  0.000000 24.35900 
1 1 1    3    8    6 o  432.296   15.884  2150.43  157.144  2150.43  157.144   0.0000   0.0000  432.296   15.884  ?   ?  0.000000 15.88384 
1 1 1    3    8    7 o  226.935   7.5908  591.345   39.434  518.412   56.647  659.925   54.930  212.183   11.691  239.600   10.023 -27.41667 15.39909 
1 1 1    3    8    8 o  1135.27   37.364 15060.62  971.097   0.0000   0.0000 15060.62  971.097  ?   ?   1135.27   37.364 0.000000 37.36415 
1 1 1    3    8    9 o  639.846   21.895  4730.75  320.687   0.0000   0.0000  4730.75  320.687  ?   ?   639.846   21.895 0.000000 21.89510 
1 1 1    3    8   10 o  404.379   15.240  1883.48  141.026   0.0000   0.0000  1883.48  141.026  ?   ?   404.379   15.240 0.000000 15.24019 
1 1 1    3    8   11 o  671.582   22.973  5213.88  353.157   0.0000   0.0000  5213.88  353.157  ?   ?   671.582   22.973 0.000000 22.97256 
1 1 1    3    8   12 o  194.060   10.448  433.473   46.307   0.0000   0.0000  433.473   46.307  ?   ?   194.060   10.448 0.000000 10.44765 
1 1 1    3    8   13 o  576.612   20.095  3830.38  265.214   0.0000   0.0000  3830.38  265.214  ?   ?   576.612   20.095 0.000000 20.09451 
1 1 1    3    8   14 o  620.749   21.301  4437.65  302.667   0.0000   0.0000  4437.65  302.667  ?   ?   620.749   21.301 0.000000 21.30067 
1 1 1    3    8   15 o   58.753   5.4242   39.911   7.2233   17.902   9.5756   68.973   11.003   38.864   10.501   77.308   6.2622 -38.44390 12.22636 
1 1 1    3    8   16 o  652.976   15.541  4895.09  232.628  5007.29  326.670  4779.65  331.352  659.570   21.634  644.281   22.469 15.28943 31.19102 
1 1 1    3    8   17 o  793.689   18.528  7237.79  337.106  7392.25  474.661  7080.58  478.848  800.793   25.890  783.571   26.697 17.22223 37.18879 
1 1 1    3    8   18 o  311.743   8.6364  1115.43   61.661  1065.93   85.801  1168.30   88.674  304.527   12.316  318.849   12.154 -14.32156 17.30291 
1 1 1    3    8   19 o  1088.02   24.876 13640.30  620.458 13560.79  876.073 13720.31  878.856  1081.38   35.387  1087.77   35.291 -6.382324 49.97672 
1 1 1    3    8   20 o  307.552   8.5448  1085.82   60.186  1016.85   84.141  1158.09   86.127  297.363   12.370  317.416   11.857 -20.05292 17.13491 
1 1 1    3    8   21 o  407.029   14.698  1906.39  136.918  1906.39  136.918   0.0000   0.0000  407.029   14.698  ?   ?  0.000000 14.69772 
1 1 1    3    8   22 o  625.701   21.109  4523.16  302.353  4523.16  302.353   0.0000   0.0000  625.701   21.109  ?   ?  0.000000 21.10913 
1 1 1    3    8   23 o  356.597   9.4960  1461.19   77.558  1524.33  108.929  1396.27  110.455  363.824   13.082  348.082   13.870 15.74136 19.06578 
1 1 1    3    8   24 o  424.537   10.770  2073.14  104.732  1997.11  147.312  2150.85  148.927  415.893   15.478  431.705   15.071 -15.81204 21.60367 
1 1 1    3    8   25 o  167.302   6.3676  321.687   24.377  292.932   33.953  352.279   35.021  159.382   9.3334  174.889   8.7630 -15.50743 12.80243 
1 1 1    3    8   26 f  289.793   8.2932  965.773   55.038  1000.06   77.164  930.263   78.526  294.463   11.453  283.883   12.094 10.58044 16.65631 
1 1 1    3    8   27 o   93.923   8.3026  102.191   17.693   0.0000   0.0000  102.191   17.693  ?   ?    93.923   8.3026 0.000000 8.302639 
1 1 1    3    8   28 o  143.414   6.1647  236.614   20.220  259.826   28.195  212.036   29.013  150.092   8.2259  135.400   9.4057 14.69200 12.49524 
1 1 1    3    8   29 o  239.988   7.4699  662.854   41.046  625.680   57.441  701.641   58.675  232.633   10.800  246.452   10.409 -13.81836 14.99965 
1 1 1    3    8   30 o  288.891   11.720  966.626   77.455  966.626   77.455   0.0000   0.0000  288.891   11.720  ?   ?  0.000000 11.71975 
1 1 1    3    8   31 o  323.723   8.9755  1209.20   66.545  1262.63   93.380  1154.07   94.854  329.829   12.372  315.052   13.162 14.77701 18.06405 
1 1 1    3    8   32 o  279.265   11.766  905.522   75.155   0.0000   0.0000  905.522   75.155  ?   ?   279.265   11.766 0.000000 11.76558 
1 1 1    3    8   33 o  160.489   6.4534  296.791   23.695  303.657   33.006  289.491   34.036  161.952   8.9247  158.024   9.4383 3.928040 12.98969 
1 1 1    3    8   34 o  204.725   7.0588  483.377   33.079  476.841   46.102  490.311   47.490  202.721   9.9506  205.530   10.110 -2.809769 14.18570 
1 1 1    3    8   35 o  172.617   9.3210  345.902   36.748  345.902   36.748   0.0000   0.0000  172.617   9.3210  ?   ?  0.000000 9.321025 
1 1 1    3    8   36 f  152.132   9.0450  269.128   31.402  269.128   31.402   0.0000   0.0000  152.132   9.0450  ?   ?  0.000000 9.044989 
1 1 1    3    8   37 o   85.640   6.7331   85.204   13.112   89.311   17.598   80.078   19.661   87.264   8.9224   82.164   10.691 5.099770 13.92527 
1 1 1    3    8   38 o  212.453   7.3959  523.890   35.966  497.499   49.942  552.323   51.838  205.665   10.629  216.813   10.460 -11.14809 14.91276 
1 1 1    3    8   39 f  120.295   6.6347  168.302   18.226  176.413   24.866  158.884   26.792  122.467   8.9180  115.732   10.203 6.735046 13.55101 
1 1 1    3    8   40 o   44.882   12.688   24.997   13.633   0.0000   0.0000   24.997   13.633  ?   ?    44.882   12.688 0.000000 12.68843 
1 1 1    3    8   41 o  187.491   10.622  421.929   45.466   0.0000   0.0000  421.929   45.466  ?   ?   187.491   10.622 0.000000 10.62158 
1 1 1    3    8   42 o  138.616   6.7786  225.454   21.475  239.349   29.312  209.354   31.552  141.553   9.0808  131.417   10.562 10.13612 13.92907 
1 1 1    3    8   43 o   43.229   8.9444   23.110   8.5715   13.193   10.812   39.889   14.063   33.681   11.581   56.185   11.311 -22.50407 16.18778 
1 1 1    3    8   44 o   45.992   8.4888   26.070   8.6204   31.079   10.774   17.158   14.371   49.816   9.7837   37.810   13.329 12.00667 16.53460 
1 1 1    3    8   45 o   76.400   6.2588   69.185   10.866   70.113   16.034   68.396   14.776   75.358   9.4912   74.796   8.7850 0.5626221 12.93288 
1 1 1    3    8   46 o   46.296   11.076   27.991   11.597   0.0000   0.0000   27.991   11.597  ?   ?    46.296   11.076 0.000000 11.07554 
1 1 1    3    9    0 o  282.100   11.647  914.879   75.158   0.0000   0.0000  914.879   75.158  ?   ?   282.100   11.647 0.000000 11.64688 
1 1 1    3    9    1 o  832.957   27.524  8017.33  524.852   0.0000   0.0000  8017.33  524.852  ?   ?   832.957   27.524 0.000000 27.52401 
1 1 1    3    9    2 o   74.067   5.6545   63.266   9.5285   76.296   13.211   49.140   13.756   81.252   7.1662   64.756   9.5528 16.49603 11.94196 
1 1 1    3    9    3 o  508.799   12.480  2971.79  145.563  2853.23  204.878  3092.65  206.852  497.821   17.982  518.380   17.431 -20.55908 25.04399 
1 1 1    3    9    4 o  518.367   17.968  3093.78  213.200  3093.78  213.200   0.0000   0.0000  518.367   17.968  ?   ?  0.000000 17.96835 
1 1 1    3    9    5 o  505.568   12.535  2934.80  145.278  2934.80  145.278   0.0000   0.0000  505.568   12.535  ?   ?  0.000000 12.53489 
1 1 1    3    9    6 o  281.699   8.3857  911.160   54.093  911.160   54.093   0.0000   0.0000  281.699   8.3857  ?   ?  0.000000 8.385663 
1 1 1    3    9    7 f  439.287   11.197  2217.18  112.665  2217.18  112.665   0.0000   0.0000  439.287   11.197  ?   ?  0.000000 11.19683 
1 1 1    3    9   11 o  766.129   25.717  6790.58  451.031   0.0000   0.0000  6790.58  451.031  ?   ?   766.129   25.717 0.000000 25.71706 
1 1 1    3    9   13 o  174.652   10.191  351.126   40.625   0.0000   0.0000  351.126   40.625  ?   ?   174.652   10.191 0.000000 10.19098 
1 1 1    3    9   15 o  648.015   15.368  4820.84  228.300  4738.61  319.472  4906.66  326.368  641.594   21.752  652.873   21.837 -11.27905 30.82216 
1 1 1    3    9   16 o  783.429   18.025  7050.63  323.719  6585.14  454.599  7529.51  461.086  755.737   26.280  808.406   24.910 -52.66931 36.20946 
1 1 1    3    9   17 o  776.655   17.962  6930.25  319.804  6592.76  449.486  7276.25  455.110  756.099   25.971  794.540   25.017 -38.44092 36.06034 
1 1 1    3    9   18 f  162.997   6.3408  305.088   23.648  241.093   32.084  381.202   34.990  144.648   9.7323  182.120   8.4036 -37.47179 12.85838 
1 1 1    3    9   19 o  826.461   18.978  7855.18  359.563  7253.35  506.330  8467.43  510.695  792.161   27.925  856.425   26.042 -64.26331 38.18417 
1 1 1    3    9   20 o  240.888   7.5340  666.183   41.553  689.400   57.447  640.706   60.178  244.891   10.256  236.003   11.155 8.887817 15.15255 
1 1 1    3    9   21 o  477.157   16.980  2623.11  185.444   0.0000   0.0000  2623.11  185.444  ?   ?   477.157   16.980 0.000000 16.98025 
1 1 1    3    9   22 o  558.240   19.106  3598.72  244.144  3598.72  244.144   0.0000   0.0000  558.240   19.106  ?   ?  0.000000 19.10586 
1 1 1    3    9   23 o  261.527   10.934  787.397   65.407  787.397   65.407   0.0000   0.0000  261.527   10.934  ?   ?  0.000000 10.93369 
1 1 1    3    9   24 o  567.222   13.696  3706.63  178.089  3627.87  250.717  3786.84  253.010  559.355   19.582  571.574   19.337 -12.21924 27.52087 
1 1 1    3    9   25 o  292.696   8.3689  985.022   56.097  984.572   78.435  985.493   80.261  292.194   11.733  292.289   12.004 -0.9579468E-01 16.78586 
1 1 1    3    9   26 o  263.868   7.9019  800.699   47.745  834.498   66.704  765.191   68.369  269.000   10.839  257.450   11.614 11.54996 15.88627 
1 1 1    3    9   27 o  277.680   8.1152  887.127   51.603  870.157   72.201  904.847   73.780  274.490   11.500  279.913   11.522 -5.422882 16.27904 
1 1 1    3    9   28 o  550.601   19.297  3544.09  243.194   0.0000   0.0000  3544.09  243.194  ?   ?   550.601   19.297 0.000000 19.29697 
1 1 1    3    9   30 o  263.481   7.9539  799.872   47.988  854.152   67.165  743.270   68.587  271.696   10.805  253.173   11.850 18.52336 16.03688 
1 1 1    3    9   31 o  310.809   12.594  1122.33   89.546   0.0000   0.0000  1122.33   89.546  ?   ?   310.809   12.594 0.000000 12.59377 
1 1 1    3    9   32 o  138.820   6.2298  222.043   19.775  221.871   27.497  222.228   28.460  138.424   8.7093  138.486   9.0135 -0.6230164E-01 12.53374 
1 1 1    3    9   33 o   11.600   5.2164  -1.4578   2.9024   1.7386   4.1760  -4.4446   4.0368   17.421   6.9473   12.055   5.6744 5.366043 8.970157 
1 1 1    3    9   34 o  304.495   8.6998  1072.01   60.665  997.359   84.886  1149.95   86.732  292.262   12.700  314.136   12.066 -21.87482 17.51801 
1 1 1    3    9   35 o  112.377   6.2463  145.859   16.028  135.176   21.948  158.068   23.462  107.725   8.9689  116.570   8.8458 -8.845192 12.59717 
1 1 1    3    9   36 o  202.790   7.2400  475.498   33.604  430.628   46.719  523.595   48.370  191.993   10.657  211.999   9.9808 -20.00516 14.60065 
1 1 1    3    9   37 o   82.248   9.4818   79.753   17.551   79.753   17.551   0.0000   0.0000   82.248   9.4818  ?   ?  0.000000 9.481814 
1 1 1    3    9   38 o   70.830   10.193   59.949   16.075   59.949   16.075   0.0000   0.0000   70.830   10.193  ?   ?  0.000000 10.19342 
1 1 1    3    9   39 o   53.354   8.2665   33.986   9.7840   15.515   13.061   57.604   14.769   37.210   12.731   69.416   9.5326 -32.20593 15.90405 
1 1 1    3    9   40 o   30.870   9.5879   11.262   7.4961   24.488   9.7783  -7.5907   11.674   44.672   9.8168   22.124   10.147 22.54815 14.11868 
1 1 1    3    9   41 o  109.350   6.7214  140.092   16.768  130.864   22.448  151.740   25.219  104.565   9.4672  112.444   9.8839 -7.879799 13.68648 
1 1 1    3    9   42 o   59.222   12.603   44.673   16.585   0.0000   0.0000   44.673   16.585  ?   ?    59.222   12.603 0.000000 12.60327 
1 1 1    3    9   43 o   29.773   11.886   6.8053   12.236   0.0000   0.0000   6.8053   12.236  ?   ?    29.773   11.886 0.000000 11.88562 
1 1 1    3    9   44 o   28.224   10.610   7.8943   9.3147   0.0000   0.0000   7.8943   9.3147  ?   ?    28.224   10.610 0.000000 10.60951 
1 1 1    3    9   45 o   69.863   8.9300   59.966   13.975   0.0000   0.0000   59.966   13.975  ?   ?    69.863   8.9300 0.000000 8.929971 
1 1 1    3   10    0 o  619.367   14.781  4407.83  209.872  4588.71  296.323  4225.77  297.287  630.907   20.515  605.250   21.460 25.65692 29.68855 
1 1 1    3   10    1 o  497.509   17.446  2850.15  198.665   0.0000   0.0000  2850.15  198.665  ?   ?   497.509   17.446 0.000000 17.44593 
1 1 1    3   10    2 o  191.313   9.6723  421.039   42.283   0.0000   0.0000  421.039   42.283  ?   ?   191.313   9.6723 0.000000 9.672278 
1 1 1    3   10    3 o  604.103   14.469  4193.28  200.374  4225.72  282.432  4160.40  284.320  605.370   20.380  600.615   20.680 4.754883 29.03521 
1 1 1    3   10    4 o  666.723   22.379  5132.50  341.559  5132.50  341.559   0.0000   0.0000  666.723   22.379  ?   ?  0.000000 22.37882 
1 1 1    3   10    5 f  672.641   22.578  5227.55  347.651  5227.55  347.651   0.0000   0.0000  672.641   22.578  ?   ?  0.000000 22.57757 
1 1 1    3   10    6 o  415.257   10.692  1981.11  101.698  1981.11  101.698   0.0000   0.0000  415.257   10.692  ?   ?  0.000000 10.69199 
1 1 1    3   10    8 o  337.522   9.1758  1308.42   70.932  1308.42   70.932   0.0000   0.0000  337.522   9.1758  ?   ?  0.000000 9.175847 
1 1 1    3   10    9 o  401.101   10.432  1848.18   95.841  1848.18   95.841   0.0000   0.0000  401.101   10.432  ?   ?  0.000000 10.43205 
1 1 1    3   10   10 o  400.395   14.745  1845.07  135.113  1845.07  135.113   0.0000   0.0000  400.395   14.745  ?   ?  0.000000 14.74524 
1 1 1    3   10   15 o  416.704   15.726  1996.47  149.955   0.0000   0.0000  1996.47  149.955  ?   ?   416.704   15.726 0.000000 15.72586 
1 1 1    3   10   18 o  446.212   16.376  2290.58  167.228   0.0000   0.0000  2290.58  167.228  ?   ?   446.212   16.376 0.000000 16.37593 
1 1 1    3   10   19 o  337.826   9.0873  1310.19   70.313  1126.90   97.105  1512.20  101.945  312.966   13.567  362.735   12.277 -49.76892 18.29735 
1 1 1    3   10   20 o  575.365   13.695  3803.21  180.633  3426.13  252.999  4195.28  257.980  544.984   20.286  603.419   18.672 -58.43518 27.57103 
1 1 1    3   10   21 o  160.333   9.5542  296.111   34.958   0.0000   0.0000  296.111   34.958  ?   ?   160.333   9.5542 0.000000 9.554172 
1 1 1    3   10   22 o  300.741   8.5748  1039.04   59.057  1026.74   81.891  1052.37   85.249  298.632   11.986  302.304   12.327 -3.671967 17.19378 
1 1 1    3   10   23 o  572.032   13.894  3768.42  182.195  3851.64  255.986  3682.99  259.374  576.713   19.390  563.715   20.103 12.99780 27.93033 
1 1 1    3   10   24 o  714.068   24.051  5951.50  393.146  5951.50  393.146   0.0000   0.0000  714.068   24.051  ?   ?  0.000000 24.05115 
1 1 1    3   10   25 f  191.746   9.4917  423.789   41.593  423.789   41.593   0.0000   0.0000  191.746   9.4917  ?   ?  0.000000 9.491699 
1 1 1    3   10   26 o  372.109   9.8587  1594.57   84.025  1534.12  117.706  1657.38  119.984  364.085   14.129  378.520   13.851 -14.43494 19.78583 
1 1 1    3   10   27 o  473.092   11.846  2583.84  128.373  2479.19  180.400  2691.19  182.717  461.635   17.076  481.190   16.589 -19.55463 23.80709 
1 1 1    3   10   28 o   73.508   8.1875   62.919   13.563   62.919   13.563   0.0000   0.0000   73.508   8.1875  ?   ?  0.000000 8.187479 
1 1 1    3   10   29 o  319.882   8.9663  1179.65   65.686  1209.60   91.956  1148.45   93.862  323.066   12.439  314.611   13.043 8.455780 18.02353 
1 1 1    3   10   30 o  277.589   11.847  893.566   75.215   0.0000   0.0000  893.566   75.215  ?   ?   277.589   11.847 0.000000 11.84677 
1 1 1    3   10   31 o  128.874   8.9975  192.493   26.415   0.0000   0.0000  192.493   26.415  ?   ?   128.874   8.9975 0.000000 8.997461 
1 1 1    3   10   32 o  397.950   10.506  1833.58   95.764  1904.72  134.560  1760.57  136.318  403.751   14.562  387.733   15.367 16.01782 21.17039 
1 1 1    3   10   33 o  117.297   6.1746  158.712   16.545  152.532   23.017  165.318   23.799  114.599   8.8292  119.344   8.7598 -4.744949 12.43741 
1 1 1    3   10   34 o  232.063   7.5874  621.830   40.310  557.858   56.155  689.840   57.900  218.824   11.232  243.670   10.389 -24.84590 15.29980 
1 1 1    3   10   35 o   77.101   6.3386   68.933   11.105   82.647   15.006   52.330   16.511   84.234   7.8617   66.165   11.290 18.06840 13.75756 
1 1 1    3   10   36 o   76.047   6.6873   67.240   11.540   66.280   16.163   68.239   16.480   74.930   9.6322   76.037   9.6731 -1.106926 13.65099 
1 1 1    3   10   37 o  122.333   6.7456  173.530   18.844  170.103   25.890  177.391   27.481  120.452   9.4515  122.908   9.8354 -2.455971 13.64059 
1 1 1    3   10   38 o  181.818   7.1516  384.168   29.750  364.680   41.367  405.046   42.817  175.847   10.307  185.450   10.110 -9.602875 14.43734 
1 1 1    3   10   39 o  147.467   7.4849  254.005   25.221  279.496   32.301  214.193   40.368  153.990   9.1918  132.626   13.464 21.36485 16.30217 
1 1 1    3   10   40 o   86.108   7.6305   87.404   14.907   99.701   18.453   64.306   25.290   91.570   8.9027   70.510   16.012 21.06038 18.32075 
1 1 1    3   10   41 o   62.932   8.7776   47.693   12.319   0.0000   0.0000   47.693   12.319  ?   ?    62.932   8.7776 0.000000 8.777644 
1 1 1    3   10   42 o  103.486   7.7555  127.179   18.265   0.0000   0.0000  127.179   18.265  ?   ?   103.486   7.7555 0.000000 7.755514 
1 1 1    3   10   43 o   50.691   9.6472   31.974   10.801   0.0000   0.0000   31.974   10.801  ?   ?    50.691   9.6472 0.000000 9.647178 
1 1 1    3   10   44 o   48.081   12.145   30.173   13.389   0.0000   0.0000   30.173   13.389  ?   ?    48.081   12.145 0.000000 12.14505 
1 1 1    3   10   45 o   88.239   10.904   98.286   21.588   0.0000   0.0000   98.286   21.588  ?   ?    88.239   10.904 0.000000 10.90391 
1 1 1    3   11    0 o  656.278   15.562  4953.43  234.123  5093.02  330.586  4812.97  331.616  664.050   21.746  645.354   22.449 18.69678 31.25438 
1 1 1    3   11    1 o  339.923   9.1935  1326.95   71.575  1367.25  100.736  1285.86  101.716  344.749   12.768  334.264   13.300 10.48508 18.43729 
1 1 1    3   11    2 o  438.639   15.789  2216.00  158.511   0.0000   0.0000  2216.00  158.511  ?   ?   438.639   15.789 0.000000 15.78928 
1 1 1    3   11    4 o   43.484   5.7163   22.058   5.5604   15.025   7.6359   29.996   8.1130   35.534   9.2761   50.633   7.1916 -15.09899 11.73731 
1 1 1    3   11    5 o  203.586   6.9285  475.975   32.289  430.582   44.770  525.180   46.612  193.402   10.133  213.691   9.5391 -20.28973 13.91678 
1 1 1    3   11    7 o  374.512   10.107  1611.31   86.693  1611.31   86.693   0.0000   0.0000  374.512   10.107  ?   ?  0.000000 10.10684 
1 1 1    3   11    8 o  930.874   21.588  9996.73  460.681  9996.73  460.681   0.0000   0.0000  930.874   21.588  ?   ?  0.000000 21.58788 
1 1 1    3   11    9 o  119.577   6.0326  164.384   16.483  164.384   16.483   0.0000   0.0000  119.577   6.0326  ?   ?  0.000000 6.032646 
1 1 1    3   11   10 o  530.762   18.281  3244.04  222.099  3244.04  222.099   0.0000   0.0000  530.762   18.281  ?   ?  0.000000 18.28084 
1 1 1    3   11   19 o  188.518   10.390  409.088   44.727   0.0000   0.0000  409.088   44.727  ?   ?   188.518   10.390 0.000000 10.38962 
1 1 1    3   11   20 o  614.779   21.256  4364.57  299.122   0.0000   0.0000  4364.57  299.122  ?   ?   614.779   21.256 0.000000 21.25610 
1 1 1    3   11   21 o  526.939   18.690  3206.34  225.413   0.0000   0.0000  3206.34  225.413  ?   ?   526.939   18.690 0.000000 18.68996 
1 1 1    3   11   22 o  189.294   10.215  412.863   44.163   0.0000   0.0000  412.863   44.163  ?   ?   189.294   10.215 0.000000 10.21489 
1 1 1    3   11   23 o  156.090   6.5849  280.094   23.510  326.830   32.070  225.800   34.566  168.496   8.3283  139.711   10.878 28.78488 13.70008 
1 1 1    3   11   24 o  199.762   7.1757  458.756   32.807  559.194   45.132  346.211   47.774  220.408   8.9508  172.963   12.126 47.44490 15.07135 
1 1 1    3   11   25 o  350.038   9.5304  1410.32   76.405  1371.04  106.469  1452.03  109.709  344.395   13.512  354.433   13.527 -10.03778 19.11937 
1 1 1    3   11   26 o  250.214   10.895  722.683   62.347  722.683   62.347   0.0000   0.0000  250.214   10.895  ?   ?  0.000000 10.89547 
1 1 1    3   11   27 o  156.924   9.0688  284.339   32.485  284.339   32.485   0.0000   0.0000  156.924   9.0688  ?   ?  0.000000 9.068778 
1 1 1    3   11   28 o  324.343   9.1500  1212.60   67.966  1299.83   95.037  1121.28   97.236  335.041   12.395  310.798   13.681 24.24371 18.46090 
1 1 1    3   11   29 o  239.116   11.103  662.097   60.695   0.0000   0.0000  662.097   60.695  ?   ?   239.116   11.103 0.000000 11.10288 
1 1 1    3   11   30 o  271.922   8.2609  852.593   51.436  915.247   71.842  786.700   73.676  281.064   11.172  260.223   12.386 20.84113 16.68023 
1 1 1    3   11   31 o  198.650   10.321  457.440   46.841   0.0000   0.0000  457.440   46.841  ?   ?   198.650   10.321 0.000000 10.32125 
1 1 1    3   11   32 o  148.956   9.4799  257.370   32.203   0.0000   0.0000  257.370   32.203  ?   ?   148.956   9.4799 0.000000 9.479905 
1 1 1    3   11   33 o  105.234   6.3404  127.906   15.225  151.661   20.794  100.455   22.353  114.389   7.9797   92.482   10.743 21.90720 13.38234 
1 1 1    3   11   34 o  118.298   6.4570  161.640   17.444  146.536   23.725  179.417   25.739  112.141   9.3125  124.204   9.1029 -12.06256 13.02246 
1 1 1    3   11   35 o  196.423   6.1010  444.874   27.439  362.359   44.991  493.739   34.623  175.980   11.211  206.675   7.3191 -30.69501 13.38833 
1 1 1    3   11   36 o   46.421   7.3970   25.522   7.6078   29.718   12.023   22.720   9.8251   49.509   10.890   43.316   10.084 6.193027 14.84131 
1 1 1    3   11   37 o  126.754   5.7661  185.796   16.711  183.803   26.707  187.078   21.423  125.172   9.3753  126.833   7.4003 -1.661087 11.94406 
1 1 1    3   11   38 o  143.997   7.6053  241.895   25.016   0.0000   0.0000  241.895   25.016  ?   ?   143.997   7.6053 0.000000 7.605285 
1 1 1    3   11   39 o   76.772   8.0608   69.653   13.975   0.0000   0.0000   69.653   13.975  ?   ?    76.772   8.0608 0.000000 8.060838 
1 1 1    3   11   40 o   69.129   8.2385   56.916   12.799   0.0000   0.0000   56.916   12.799  ?   ?    69.129   8.2385 0.000000 8.238518 
1 1 1    3   11   41 o   92.431   13.697  107.849   28.146   0.0000   0.0000  107.849   28.146  ?   ?    92.431   13.697 0.000000 13.69692 
1 1 1    3   11   42 o   47.743   15.783   29.517   20.082   0.0000   0.0000   29.517   20.082  ?   ?    47.743   15.783 0.000000 15.78261 
1 1 1    3   11   43 o   40.262   10.925   20.645   10.338   0.0000   0.0000   20.645   10.338  ?   ?    40.262   10.925 0.000000 10.92460 
1 1 1    3   11   44 o  100.456   8.3592  121.919   19.076   0.0000   0.0000  121.919   19.076  ?   ?   100.456   8.3592 0.000000 8.359155 
1 1 1    3   12    0 o  532.651   12.981  3260.73  158.510  3393.46  223.641  3126.73  224.698  542.422   18.010  520.486   18.863 21.93597 26.08018 
1 1 1    3   12    1 o   73.143   5.5777   61.708   9.2820   58.749   12.930   64.855   13.333   71.100   8.0758   74.769   7.8977 -3.669235 11.29565 
1 1 1    3   12    2 o  210.069   6.9918  506.767   33.624  518.322   47.087  494.746   48.029  212.271   9.7021  207.342   10.135 4.928619 14.03040 
1 1 1    3   12    4 o  240.392   10.723  664.885   58.943   0.0000   0.0000  664.885   58.943  ?   ?   240.392   10.723 0.000000 10.72279 
1 1 1    3   12    5 o  298.964   12.172  1028.48   83.246   0.0000   0.0000  1028.48   83.246  ?   ?   298.964   12.172 0.000000 12.17185 
1 1 1    3   12    6 o  230.381   10.229  610.480   53.888  610.480   53.888   0.0000   0.0000  230.381   10.229  ?   ?  0.000000 10.22894 
1 1 1    3   12    7 o  725.091   17.138  6049.77  284.872  6049.77  284.872   0.0000   0.0000  725.091   17.138  ?   ?  0.000000 17.13794 
1 1 1    3   12    8 o  601.626   20.720  4174.51  285.345  4174.51  285.345   0.0000   0.0000  601.626   20.720  ?   ?  0.000000 20.72015 
1 1 1    3   12    9 o  764.084   17.736  6713.15  310.669  6713.15  310.669   0.0000   0.0000  764.084   17.736  ?   ?  0.000000 17.73607 
1 1 1    3   12   10 o  218.789   7.2651  549.537   36.389  549.537   36.389   0.0000   0.0000  218.789   7.2651  ?   ?  0.000000 7.265123 
1 1 1    3   12   21 o  198.181   7.3271  451.300   33.231  520.802   45.547  372.186   48.594  212.762   9.3611  179.547   11.873 33.21454 15.11922 
1 1 1    3   12   22 o  223.972   7.8291  576.573   40.136   0.0000   0.0000  576.573   40.136  ?   ?   223.972   7.8291 0.000000 7.829138 
1 1 1    3   12   23 o  100.749   9.3920  117.661   21.442   0.0000   0.0000  117.661   21.442  ?   ?   100.749   9.3920 0.000000 9.391963 
1 1 1    3   12   24 o  153.156   9.7641  270.862   34.103   0.0000   0.0000  270.862   34.103  ?   ?   153.156   9.7641 0.000000 9.764095 
1 1 1    3   12   25 o  301.581   12.731  1051.31   87.817   0.0000   0.0000  1051.31   87.817  ?   ?   301.581   12.731 0.000000 12.73077 
1 1 1    3   12   26 o  328.271   12.998  1246.84   97.622  1246.84   97.622   0.0000   0.0000  328.271   12.998  ?   ?  0.000000 12.99800 
1 1 1    3   12   27 o  466.170   11.942  2511.52  127.510  2597.35  178.876  2422.86  181.813  472.300   16.547  455.748   17.434 16.55243 24.03620 
1 1 1    3   12   28 o  310.356   12.586  1116.61   89.362  1116.61   89.362   0.0000   0.0000  310.356   12.586  ?   ?  0.000000 12.58622 
1 1 1    3   12   29 o  248.333   8.1816  710.930   46.513  749.416   63.302  665.767   68.574  254.421   10.878  239.376   12.540 15.04497 16.60096 
1 1 1    3   12   30 o  176.114   5.8015  356.825   23.390  326.641   38.536  374.432   29.432  167.861   10.060  180.244   7.1371 -12.38361 12.33489 
1 1 1    3   12   31 o  118.540   5.3255  161.773   14.435  110.645   23.406  193.155   18.338   97.217   10.678  129.457   6.1970 -32.24028 12.34598 
1 1 1    3   12   32 o  312.668   13.855  1142.76   99.063   0.0000   0.0000  1142.76   99.063  ?   ?   312.668   13.855 0.000000 13.85505 
1 1 1    3   12   33 o  214.787   10.908  536.825   53.534   0.0000   0.0000  536.825   53.534  ?   ?   214.787   10.908 0.000000 10.90798 
1 1 1    3   12   34 f  186.754   10.441  406.183   44.521   0.0000   0.0000  406.183   44.521  ?   ?   186.754   10.441 0.000000 10.44066 
1 1 1    3   12   35 o   54.275   8.8009   34.986   10.576   0.0000   0.0000   34.986   10.576  ?   ?    54.275   8.8009 0.000000 8.800944 
1 1 1    3   12   36 o   91.847   7.5933   98.333   15.845   0.0000   0.0000   98.333   15.845  ?   ?    91.847   7.5933 0.000000 7.593298 
1 1 1    3   12   37 o   89.181   9.7920   94.170   19.690   0.0000   0.0000   94.170   19.690  ?   ?    89.181   9.7920 0.000000 9.791986 
1 1 1    3   12   38 o  122.054   7.6249  174.173   21.228   0.0000   0.0000  174.173   21.228  ?   ?   122.054   7.6249 0.000000 7.624905 
1 1 1    3   12   39 o   43.486   9.6412   23.183   9.3589   0.0000   0.0000   23.183   9.3589  ?   ?    43.486   9.6412 0.000000 9.641176 
1 1 1    3   12   40 o   40.529   10.112   20.346   9.3643   0.0000   0.0000   20.346   9.3643  ?   ?    40.529   10.112 0.000000 10.11231 
1 1 1    3   12   41 o  141.884   7.9049  238.332   25.610   0.0000   0.0000  238.332   25.610  ?   ?   141.884   7.9049 0.000000 7.904893 
1 1 1    3   12   42 o   65.380   8.6067   51.799   12.587   0.0000   0.0000   51.799   12.587  ?   ?    65.380   8.6067 0.000000 8.606650 
1 1 1    3   12   43 o   87.458   14.840  101.741   28.690   0.0000   0.0000  101.741   28.690  ?   ?    87.458   14.840 0.000000 14.83965 
1 1 1    3   13    0 o  201.488   9.6306  467.070   44.355  467.070   44.355   0.0000   0.0000  201.488   9.6306  ?   ?  0.000000 9.630642 
1 1 1    3   13    1 o  778.039   18.223  6974.45  325.035  7463.17  459.005  6482.89  460.337  802.652   24.976  747.389   26.912 55.26257 36.71547 
1 1 1    3   13    2 o  720.439   24.037  6008.61  396.437  6008.61  396.437   0.0000   0.0000  720.439   24.037  ?   ?  0.000000 24.03731 
1 1 1    3   13    3 o  265.430   7.8727  809.007   47.851  831.519   67.003  785.573   68.360  268.883   10.893  261.289   11.440 7.593628 15.79652 
1 1 1    3   13    4 o  499.007   17.517  2870.08  200.072   0.0000   0.0000  2870.08  200.072  ?   ?   499.007   17.517 0.000000 17.51677 
1 1 1    3   13    5 o  451.583   16.182  2348.58  167.247   0.0000   0.0000  2348.58  167.247  ?   ?   451.583   16.182 0.000000 16.18166 
1 1 1    3   13    6 o  246.402   10.556  698.129   59.489  698.129   59.489   0.0000   0.0000  246.402   10.556  ?   ?  0.000000 10.55598 
1 1 1    3   13    7 o  189.712   6.7509  413.255   29.313  421.492   40.359  404.058   42.645  191.452   9.2227  187.389   9.9630 4.062424 13.57641 
1 1 1    3   13    8 f  826.827   19.281  7863.59  365.467  7863.59  365.467   0.0000   0.0000  826.827   19.281  ?   ?  0.000000 19.28123 
1 1 1    3   13    9 o  621.863   14.680  4440.52  209.272  4440.52  209.272   0.0000   0.0000  621.863   14.680  ?   ?  0.000000 14.67968 
1 1 1    3   13   10 o  614.674   14.708  4337.65  207.248  4337.65  207.248   0.0000   0.0000  614.674   14.708  ?   ?  0.000000 14.70772 
1 1 1    3   13   11 o  486.243   12.447  2714.74  138.634  2714.74  138.634   0.0000   0.0000  486.243   12.447  ?   ?  0.000000 12.44726 
1 1 1    3   13   25 o  135.922   10.161  213.901   31.430   0.0000   0.0000  213.901   31.430  ?   ?   135.922   10.161 0.000000 10.16053 
1 1 1    3   13   26 o  291.166   13.044  981.913   86.845   0.0000   0.0000  981.913   86.845  ?   ?   291.166   13.044 0.000000 13.04401 
1 1 1    3   13   27 o  274.563   8.7813  868.830   55.200   0.0000   0.0000  868.830   55.200  ?   ?   274.563   8.7813 0.000000 8.781330 
1 1 1    3   13   28 o  288.121   8.9857  957.522   59.278   0.0000   0.0000  957.522   59.278  ?   ?   288.121   8.9857 0.000000 8.985688 
1 1 1    3   13   29 o  501.624   12.858  2921.26  147.736   0.0000   0.0000  2921.26  147.736  ?   ?   501.624   12.858 0.000000 12.85783 
1 1 1    3   13   30 o  109.948   10.473  141.020   26.077   0.0000   0.0000  141.020   26.077  ?   ?   109.948   10.473 0.000000 10.47251 
1 1 1    3   13   31 o  213.603   11.997  531.203   58.509   0.0000   0.0000  531.203   58.509  ?   ?   213.603   11.997 0.000000 11.99677 
1 1 1    3   13   32 o  260.553   8.7187  784.862   52.004   0.0000   0.0000  784.862   52.004  ?   ?   260.553   8.7187 0.000000 8.718683 
1 1 1    3   13   33 o  399.430   11.058  1855.12  101.162   0.0000   0.0000  1855.12  101.162  ?   ?   399.430   11.058 0.000000 11.05848 
1 1 1    3   13   34 o  143.057   7.5347  236.950   24.623   0.0000   0.0000  236.950   24.623  ?   ?   143.057   7.5347 0.000000 7.534670 
1 1 1    3   13   35 o   28.139   9.8063   8.2566   7.7634   0.0000   0.0000   8.2566   7.7634  ?   ?    28.139   9.8063 0.000000 9.806321 
1 1 1    3   13   36 o  151.110   10.219  268.243   35.193   0.0000   0.0000  268.243   35.193  ?   ?   151.110   10.219 0.000000 10.21945 
1 1 1    3   13   37 o   32.791   10.830   12.187   9.4571   0.0000   0.0000   12.187   9.4571  ?   ?    32.791   10.830 0.000000 10.83015 
1 1 1    3   13   38 o   76.517   8.0612   69.126   13.928   0.0000   0.0000   69.126   13.928  ?   ?    76.517   8.0612 0.000000 8.061157 
1 1 1    3   13   39 o   59.731   10.868   43.798   14.334   0.0000   0.0000   43.798   14.334  ?   ?    59.731   10.868 0.000000 10.86834 
1 1 1    3   13   40 o  166.130   8.0782  325.900   30.673   0.0000   0.0000  325.900   30.673  ?   ?   166.130   8.0782 0.000000 8.078179 
1 1 1    3   13   41 o  119.841   7.8834  170.510   21.538   0.0000   0.0000  170.510   21.538  ?   ?   119.841   7.8834 0.000000 7.883419 
1 1 1    3   13   42 o   48.889   9.8676   29.874   10.678   0.0000   0.0000   29.874   10.678  ?   ?    48.889   9.8676 0.000000 9.867558 
1 1 1    3   14    0 o  257.263   10.847  761.170   63.826  761.170   63.826   0.0000   0.0000  257.263   10.847  ?   ?  0.000000 10.84666 
1 1 1    3   14    1 o  136.568   8.4191  214.794   26.230  214.794   26.230   0.0000   0.0000  136.568   8.4191  ?   ?  0.000000 8.419123 
1 1 1    3   14    2 o  384.786   9.9858  1700.45   88.011  1602.35  123.741  1800.89  125.204  373.100   14.495  395.644   13.826 -22.54434 20.03115 
1 1 1    3   14    3 o  320.618   12.598  1182.39   92.414   0.0000   0.0000  1182.39   92.414  ?   ?   320.618   12.598 0.000000 12.59783 
1 1 1    3   14    4 o  583.942   14.042  3917.39  187.971  4041.85  264.872  3791.12  266.799  592.198   19.537  573.385   20.329 18.81317 28.19567 
1 1 1    3   14    5 o  383.001   10.058  1684.36   88.233  1873.11  123.821  1489.64  125.762  403.641   13.400  359.731   15.285 43.90948 20.32695 
1 1 1    3   14    6 o   29.639   8.4395   10.319   6.0095   0.0000   0.0000   10.319   6.0095  ?   ?    29.639   8.4395 0.000000 8.439523 
1 1 1    3   14    7 o  694.519   16.302  5541.63  259.548  5399.02  365.410  5686.84  368.725  684.309   23.327  702.401   22.930 -18.09247 32.70993 
1 1 1    3   14    8 o  134.859   8.2825  209.361   25.483  209.361   25.483   0.0000   0.0000  134.859   8.2825  ?   ?  0.000000 8.282539 
1 1 1    3   14    9 o  363.853   9.7011  1519.60   80.846  1519.60   80.846   0.0000   0.0000  363.853   9.7011  ?   ?  0.000000 9.701132 
1 1 1    3   14   10 o  698.811   16.759  5608.39  268.475  5608.39  268.475   0.0000   0.0000  698.811   16.759  ?   ?  0.000000 16.75885 
1 1 1    3   14   11 o  688.606   16.449  5445.41  259.663  5445.41  259.663   0.0000   0.0000  688.606   16.449  ?   ?  0.000000 16.44904 
1 1 1    3   14   12 o  650.269   15.385  4855.10  229.350  4855.10  229.350   0.0000   0.0000  650.269   15.385  ?   ?  0.000000 15.38532 
1 1 1    3   14   28 o  135.541   9.8744  213.123   30.471   0.0000   0.0000  213.123   30.471  ?   ?   135.541   9.8744 0.000000 9.874391 
1 1 1    3   14   29 o  300.173   9.2971  1040.72   63.899   0.0000   0.0000  1040.72   63.899  ?   ?   300.173   9.2971 0.000000 9.297060 
1 1 1    3   14   31 o  119.921   7.2328  166.236   19.791   0.0000   0.0000  166.236   19.791  ?   ?   119.921   7.2328 0.000000 7.232782 
1 1 1    3   14   32 o  172.025   7.6711  341.974   30.175   0.0000   0.0000  341.974   30.175  ?   ?   172.025   7.6711 0.000000 7.671094 
1 1 1    3   14   33 o  189.237   11.894  418.882   51.335   0.0000   0.0000  418.882   51.335  ?   ?   189.237   11.894 0.000000 11.89358 
1 1 1    3   14   34 o   91.807   11.926  100.101   24.508   0.0000   0.0000  100.101   24.508  ?   ?    91.807   11.926 0.000000 11.92642 
1 1 1    3   14   35 o   27.281   8.8788   8.3609   6.3662   0.0000   0.0000   8.3609   6.3662  ?   ?    27.281   8.8788 0.000000 8.878785 
1 1 1    3   14   36 o  142.198   7.6511  235.376   24.849   0.0000   0.0000  235.376   24.849  ?   ?   142.198   7.6511 0.000000 7.651052 
1 1 1    3   14   37 o   96.334   7.6953  108.728   16.853   0.0000   0.0000  108.728   16.853  ?   ?    96.334   7.6953 0.000000 7.695313 
1 1 1    3   14   38 f  100.192   10.167  120.036   23.029   0.0000   0.0000  120.036   23.029  ?   ?   100.192   10.167 0.000000 10.16669 
1 1 1    3   14   39 o   49.352   11.194   30.341   12.373   0.0000   0.0000   30.341   12.373  ?   ?    49.352   11.194 0.000000 11.19420 
1 1 1    3   14   40 o   28.687   10.289   8.6539   8.5962   0.0000   0.0000   8.6539   8.5962  ?   ?    28.687   10.289 0.000000 10.28884 
1 1 1    3   14   41 o   41.812   9.8274   21.864   9.2595   0.0000   0.0000   21.864   9.2595  ?   ?    41.812   9.8274 0.000000 9.827374 
1 1 1    3   14   42 o   39.267   10.019   19.468   9.0477   0.0000   0.0000   19.468   9.0477  ?   ?    39.267   10.019 0.000000 10.01950 
1 1 1    3   15    0 o  268.205   11.101  827.020   68.106  827.020   68.106   0.0000   0.0000  268.205   11.101  ?   ?  0.000000 11.10088 
1 1 1    3   15    1 o  770.964   25.521  6867.10  450.436  6867.10  450.436   0.0000   0.0000  770.964   25.521  ?   ?  0.000000 25.52107 
1 1 1    3   15    3 o  362.696   9.6312  1510.26   80.009  1640.47  112.395  1376.50  113.920  377.778   12.997  345.893   14.398 31.88544 19.39703 
1 1 1    3   15    4 o  484.371   11.999  2692.76  133.233  2848.96  187.557  2533.65  189.295  497.662   16.463  469.156   17.632 28.50595 24.12254 
1 1 1    3   15    5 o  101.131   5.6931  117.633   13.145  112.341   18.123  123.507   19.096   98.642   8.0854  103.457   8.1164 -4.814964 11.45643 
1 1 1    3   15    6 o  335.160   9.0827  1289.37   69.721  1285.51   97.556  1293.40   99.678  334.432   12.748  335.441   12.987 -1.008850 18.19821 
1 1 1    3   15    7 o  456.982   16.359  2401.53  171.105   0.0000   0.0000  2401.53  171.105  ?   ?   456.982   16.359 0.000000 16.35932 
1 1 1    3   15    8 o  833.413   19.308  7982.63  368.891  7934.25  519.853  8031.70  523.547  829.326   27.381  834.404   27.408 -5.078064 38.74149 
1 1 1    3   15    9 o  401.551   14.506  1853.36  133.310  1853.36  133.310   0.0000   0.0000  401.551   14.506  ?   ?  0.000000 14.50563 
1 1 1    3   15   10 o  674.883   15.884  5230.13  245.744  5230.13  245.744   0.0000   0.0000  674.883   15.884  ?   ?  0.000000 15.88386 
1 1 1    3   15   11 o  383.691   10.170  1689.94   89.377  1689.94   89.377   0.0000   0.0000  383.691   10.170  ?   ?  0.000000 10.17012 
1 1 1    3   15   32 o  176.989   11.499  365.842   46.402   0.0000   0.0000  365.842   46.402  ?   ?   176.989   11.499 0.000000 11.49858 
1 1 1    3   15   33 o   48.515   8.1300   27.930   8.7225   0.0000   0.0000   27.930   8.7225  ?   ?    48.515   8.1300 0.000000 8.130033 
1 1 1    3   15   34 o  183.240   10.932  393.347   45.712   0.0000   0.0000  393.347   45.712  ?   ?   183.240   10.932 0.000000 10.93176 
1 1 1    3   15   35 o  121.971   11.556  176.367   31.926   0.0000   0.0000  176.367   31.926  ?   ?   121.971   11.556 0.000000 11.55559 
1 1 1    3   15   36 o   22.051   9.5370  -0.8523   8.8456   0.0000   0.0000  -0.8523   8.8456  ?   ?    22.051   9.5370 0.000000 9.537035 
1 1 1    3   15   37 o   70.350   12.745   61.001   19.798   0.0000   0.0000   61.001   19.798  ?   ?    70.350   12.745 0.000000 12.74505 
1 1 1    3   15   38 f   59.651   8.1999   42.475   10.917   0.0000   0.0000   42.475   10.917  ?   ?    59.651   8.1999 0.000000 8.199859 
1 1 1    3   15   39 o   70.904   7.9967   59.845   12.772   0.0000   0.0000   59.845   12.772  ?   ?    70.904   7.9967 0.000000 7.996735 
1 1 1    3   15   40 o   23.708   8.5569   5.7093   5.9566   0.0000   0.0000   5.7093   5.9566  ?   ?    23.708   8.5569 0.000000 8.556902 
1 1 1    3   15   41 o   64.620   8.3718   50.521   12.111   0.0000   0.0000   50.521   12.111  ?   ?    64.620   8.3718 0.000000 8.371812 
1 1 1    3   16    0 o  444.615   11.198  2269.77  114.046  2395.88  160.678  2141.74  161.900  456.467   15.377  431.453   16.399 25.01422 22.48018 
1 1 1    3   16    1 o  110.789   5.8083  141.116   14.700  152.884   20.498  128.655   21.094  115.197   7.8082  105.544   8.7979 9.652382 11.76311 
1 1 1    3   16    3 o  284.652   11.470  931.234   74.696  931.234   74.696   0.0000   0.0000  284.652   11.470  ?   ?  0.000000 11.47027 
1 1 1    3   16    4 o  813.923   18.944  7614.51  353.480  7957.37  498.953  7269.04  500.845  830.582   26.238  793.546   27.574 37.03613 38.06193 
1 1 1    3   16    5 o  410.457   10.549  1933.99   99.180  2053.24  139.296  1811.37  141.249  422.666   14.397  396.866   15.555 25.80038 21.19553 
1 1 1    3   16    6 o  215.717   7.0599  534.146   34.866  534.152   48.485  534.140   50.173  215.573   9.8369  215.549   10.183 0.2372742E-01 14.15801 
1 1 1    3   16    7 o  760.818   17.725  6649.89  309.143  6568.25  435.751  6732.62  438.652  754.843   25.217  764.265   25.071 -9.421936 35.55884 
1 1 1    3   16    8 o  282.130   11.797  914.878   76.129   0.0000   0.0000  914.878   76.129  ?   ?   282.130   11.797 0.000000 11.79676 
1 1 1    3   16    9 f  614.933   20.683  4353.04  291.151  4353.04  291.151   0.0000   0.0000  614.933   20.683  ?   ?  0.000000 20.68281 
1 1 1    3   16   10 o  423.724   10.836  2061.17  105.174  2061.17  105.174   0.0000   0.0000  423.724   10.836  ?   ?  0.000000 10.83638 
1 1 1    3   16   11 o  995.143   22.791 11399.64  519.929 11399.64  519.929   0.0000   0.0000  995.143   22.791  ?   ?  0.000000 22.79078 
1 1 1    3   16   12 o  441.460   11.139  2237.69  112.635  2237.69  112.635   0.0000   0.0000  441.460   11.139  ?   ?  0.000000 11.13855 
1 1 1    3   16   36 o   92.819   11.442  103.589   23.832   0.0000   0.0000  103.589   23.832  ?   ?    92.819   11.442 0.000000 11.44197 
1 1 1    3   16   39 o   98.233   10.535  117.241   23.354   0.0000   0.0000  117.241   23.354  ?   ?    98.233   10.535 0.000000 10.53496 
1 1 1    3   17    0 o  450.748   11.304  2332.58  116.716  2385.64  164.447  2278.73  165.683  455.504   15.772  445.124   16.264 10.38071 22.65567 
1 1 1    3   17    1 o  555.820   19.097  3555.12  242.975   0.0000   0.0000  3555.12  242.975  ?   ?   555.820   19.097 0.000000 19.09737 
1 1 1    3   17    2 o  109.690   5.7982  138.334   14.528  143.136   20.124  133.106   20.996  111.440   7.9290  107.388   8.6005 4.051971 11.69774 
1 1 1    3   17    3 o  810.790   26.691  7583.26  495.421  7583.26  495.421   0.0000   0.0000  810.790   26.691  ?   ?  0.000000 26.69064 
1 1 1    3   17    4 o  715.128   23.750  5892.87  388.808  5892.87  388.808   0.0000   0.0000  715.128   23.750  ?   ?  0.000000 23.74955 
1 1 1    3   17    5 o  755.473   17.729  6557.18  307.050  7073.95  433.227  6035.57  435.249  783.533   24.148  723.326   26.292 60.20746 35.69868 
1 1 1    3   17    6 o  234.126   7.3276  629.170   39.280  610.283   54.674  649.319   56.471  230.419   10.377  237.687   10.389 -7.268585 14.68393 
1 1 1    3   17    7 o   87.622   5.6450   88.389   11.279   93.575   15.430   82.437   16.528   90.019   7.5462   84.338   8.6721 5.680855 11.49574 
1 1 1    3   17    8 o  660.458   15.697  5009.58  237.659  5228.54  334.414  4786.15  337.813  673.800   21.678  644.455   22.902 29.34509 31.53481 
1 1 1    3   17    9 f  366.760   13.959  1546.52  117.148   0.0000   0.0000  1546.52  117.148  ?   ?   366.760   13.959 0.000000 13.95877 
1 1 1    3   17   10 o  335.638   12.653  1294.87   97.182  1294.87   97.182   0.0000   0.0000  335.638   12.653  ?   ?  0.000000 12.65295 
1 1 1    3   17   11 o  474.899   11.785  2588.40  128.296  2588.40  128.296   0.0000   0.0000  474.899   11.785  ?   ?  0.000000 11.78453 
1 1 1    3   17   12 o  403.849   15.366  1876.61  141.995  1876.61  141.995   0.0000   0.0000  403.849   15.366  ?   ?  0.000000 15.36551 
1 1 1    3   17   13 o  619.297   21.449  4424.32  304.047  4424.32  304.047   0.0000   0.0000  619.297   21.449  ?   ?  0.000000 21.44860 
1 1 1    3   18    0 o  635.497   21.453  4651.04  312.091   0.0000   0.0000  4651.04  312.091  ?   ?   635.497   21.453 0.000000 21.45315 
1 1 1    3   18    1 o  405.112   10.409  1883.96   96.587  1930.87  135.929  1836.13  137.269  409.842   14.490  399.605   15.011 10.23697 20.86406 
1 1 1    3   18    2 o  489.983   12.117  2755.04  136.107  2966.08  191.728  2540.64  193.251  507.890   16.489  469.867   17.974 38.02252 24.39173 
1 1 1    3   18    3 o  628.776   14.943  4539.61  215.395  4589.27  303.726  4489.37  305.510  631.321   21.015  624.355   21.376 6.965881 29.97670 
1 1 1    3   18    4 o  254.479   10.731  744.278   62.462  744.278   62.462   0.0000   0.0000  254.479   10.731  ?   ?  0.000000 10.73109 
1 1 1    3   18    5 o  180.106   9.1007  373.007   37.454  373.007   37.454   0.0000   0.0000  180.106   9.1007  ?   ?  0.000000 9.100727 
1 1 1    3   18    6 o  569.547   13.681  3723.87  178.633  3680.82  251.402  3767.77  253.866  565.475   19.422  572.127   19.384 -6.652649 27.44017 
1 1 1    3   18    7 o  765.896   17.926  6742.02  314.736  7007.03  443.698  6473.62  446.523  779.437   24.864  748.922   26.048 30.51416 36.00946 
1 1 1    3   18    8 o  497.401   12.296  2839.62  140.210  2987.33  196.683  2687.01  199.931  509.597   16.859  483.140   18.083 26.45746 24.72323 
1 1 1    3   18    9 o  425.972   10.868  2083.48  106.039  2155.89  148.096  2007.30  151.900  432.984   14.942  417.687   15.893 15.29742 21.81422 
1 1 1    3   18   11 o   63.953   5.7983   47.282   8.4084   47.282   8.4084   0.0000   0.0000   63.953   5.7983  ?   ?  0.000000 5.798264 
1 1 1    3   18   12 o  563.268   14.011  3645.28  180.918  3645.28  180.918   0.0000   0.0000  563.268   14.011  ?   ?  0.000000 14.01097 
1 1 1    3   18   13 o  236.704   7.7949  643.445   42.240  643.445   42.240   0.0000   0.0000  236.704   7.7949  ?   ?  0.000000 7.794881 
1 1 1    3   18   14 o  272.087   12.257  852.330   76.253  852.330   76.253   0.0000   0.0000  272.087   12.257  ?   ?  0.000000 12.25650 
1 1 1    3   18   15 o  334.349   13.039  1287.47   99.753  1287.47   99.753   0.0000   0.0000  334.349   13.039  ?   ?  0.000000 13.03939 
1 1 1    3   19    0 o  449.077   11.317  2315.60  116.416  2548.09  164.049  2079.74  165.231  470.777   15.220  425.096   16.990 45.68079 22.81024 
1 1 1    3   19    1 o  802.710   18.624  7407.59  342.713  7268.27  483.883  7547.81  485.459  793.457   26.640  808.678   26.221 -15.22058 37.37970 
1 1 1    3   19    2 o  198.877   6.8156  454.068   31.027  465.414   43.250  442.037   44.537  201.209   9.4025  196.044   9.9422 5.164825 13.68408 
1 1 1    3   19    3 o  422.527   10.728  2049.70  103.832  2026.51  145.943  2073.47  147.756  419.782   15.191  424.622   15.204 -4.840393 21.49198 
1 1 1    3   19    4 o  217.885   7.0778  544.971   35.306  533.505   49.160  557.186   50.738  215.417   9.9819  220.149   10.080 -4.732681 14.18630 
1 1 1    3   19    5 o  845.289   27.770  8255.55  537.390  8255.55  537.390   0.0000   0.0000  845.289   27.770  ?   ?  0.000000 27.76993 
1 1 1    3   19    6 o  331.333   12.605  1262.02   95.569  1262.02   95.569   0.0000   0.0000  331.333   12.605  ?   ?  0.000000 12.60514 
1 1 1    3   19    7 o  724.514   17.082  6033.77  283.718  6408.98  399.804  5653.13  402.686  745.415   23.426  699.696   25.146 45.71869 34.36661 
1 1 1    3   19    8 o  601.980   14.432  4162.56  199.169  4308.01  280.053  4013.71  283.311  611.482   20.005  590.051   20.978 21.43182 28.98769 
1 1 1    3   19    9 o  276.891   8.1144  880.187   51.451  956.046   71.192  797.245   74.442  288.419   10.786  263.220   12.371 25.19949 16.41337 
1 1 1    3   19   10 o  384.723   10.004  1699.73   88.159  1674.59  122.637  1726.61  126.818  381.518   14.046  387.379   14.305 -5.861328 20.04810 
1 1 1    3   19   12 o  468.147   11.776  2518.90  126.281  2518.90  126.281   0.0000   0.0000  468.147   11.776  ?   ?  0.000000 11.77605 
1 1 1    3   19   13 o  412.181   10.687  1952.55  100.897  1952.55  100.897   0.0000   0.0000  412.181   10.687  ?   ?  0.000000 10.68702 
1 1 1    3   19   14 o  254.526   8.0455  744.287   46.885  744.287   46.885   0.0000   0.0000  254.526   8.0455  ?   ?  0.000000 8.045467 
1 1 1    3   19   15 o  186.925   9.5229  402.403   40.673  402.403   40.673   0.0000   0.0000  186.925   9.5229  ?   ?  0.000000 9.522902 
1 1 1    3   20    0 o  279.285   11.559  896.752   73.844   0.0000   0.0000  896.752   73.844  ?   ?   279.285   11.559 0.000000 11.55859 
1 1 1    3   20    1 o  344.865   9.2891  1365.35   73.371  1471.62  103.084  1256.24  104.454  357.817   12.587  330.462   13.819 27.35547 18.69157 
1 1 1    3   20    2 o  353.359   9.3628  1433.44   75.777  1299.24  106.293  1572.12  108.058  336.077   13.826  369.832   12.765 -33.75516 18.81729 
1 1 1    3   20    3 o  998.928   22.972 11497.57  526.066 11716.36  742.922 11277.54  745.022  1005.34   32.277  986.061   33.005 19.27808 46.16424 
1 1 1    3   20    4 o  981.831   22.653 11107.17  509.864 11604.51  719.917 10606.66  722.201  1000.70   31.421  956.125   32.999 44.57239 45.56513 
1 1 1    3   20    5 o  222.136   7.1558  566.488   36.393  579.294   50.617  552.784   52.361  224.479   9.8601  219.232   10.449 5.247620 14.36642 
1 1 1    3   20    6 o  264.527   10.914  804.475   66.044  804.475   66.044   0.0000   0.0000  264.527   10.914  ?   ?  0.000000 10.91430 
1 1 1    3   20    7 o  343.827   12.904  1359.56  101.528  1359.56  101.528   0.0000   0.0000  343.827   12.904  ?   ?  0.000000 12.90383 
1 1 1    3   20    8 o  323.730   8.8995  1203.34   65.984  1270.37   91.907  1132.05   94.790  332.394   12.081  313.651   13.213 18.74295 17.90353 
1 1 1    3   20    9 o  268.617   7.9133  828.474   48.677  844.451   67.320  810.970   70.465  270.995   10.858  265.498   11.606 5.496704 15.89317 
1 1 1    3   20   10 o  298.448   8.3762  1022.82   57.251  974.261   79.126  1076.18   82.940  290.996   11.886  305.866   11.851 -14.86996 16.78485 
1 1 1    3   20   11 o  310.307   11.972  1108.01   85.003  1108.01   85.003   0.0000   0.0000  310.307   11.972  ?   ?  0.000000 11.97181 
1 1 1    3   20   12 o  112.262   9.5485  145.753   24.341  145.753   24.341   0.0000   0.0000  112.262   9.5485  ?   ?  0.000000 9.548532 
1 1 1    3   20   13 o  260.665   8.1169  780.714   48.444  780.714   48.444   0.0000   0.0000  260.665   8.1169  ?   ?  0.000000 8.116890 
1 1 1    3   20   14 o   97.127   7.8100  108.994   17.243  108.994   17.243   0.0000   0.0000   97.127   7.8100  ?   ?  0.000000 7.809990 
1 1 1    3   21    0 o  247.962   10.848  707.063   61.514   0.0000   0.0000  707.063   61.514  ?   ?   247.962   10.848 0.000000 10.84785 
1 1 1    3   21    1 o  267.863   11.311  825.103   69.301   0.0000   0.0000  825.103   69.301  ?   ?   267.863   11.311 0.000000 11.31110 
1 1 1    3   21    2 o  484.545   11.964  2695.67  132.900  2720.53  187.015  2670.30  188.897  486.090   16.808  481.533   17.139 4.556396 24.00546 
1 1 1    3   21    3 o  687.804   16.136  5439.41  254.432  5214.78  358.713  5666.84  360.940  671.919   23.323  700.654   22.501 -28.73444 32.40768 
1 1 1    3   21    4 o  679.289   16.066  5305.90  250.187  5514.97  352.654  5094.04  354.993  691.178   22.286  664.016   23.357 27.16248 32.28328 
1 1 1    3   21    5 o  273.924   7.9891  861.491   50.114  874.828   69.871  847.362   71.917  275.828   11.072  271.415   11.585 4.412720 16.02538 
1 1 1    3   21    6 o  630.207   14.962  4566.05  216.159  4547.71  304.309  4584.73  307.100  627.646   21.180  630.175   21.288 -2.529175 30.02972 
1 1 1    3   21    7 o  855.858   28.189  8500.89  552.325  8500.89  552.325   0.0000   0.0000  855.858   28.189  ?   ?  0.000000 28.18943 
1 1 1    3   21    8 o  789.291   26.110  7224.41  471.780  7224.41  471.780   0.0000   0.0000  789.291   26.110  ?   ?  0.000000 26.10966 
1 1 1    3   21    9 o  150.499   6.2221  260.237   21.421  293.221   29.231  221.980   31.481  159.653   8.0123  138.688   9.9681 20.96565 12.78908 
1 1 1    3   21   10 o  516.896   17.790  3084.90  210.484  3084.90  210.484   0.0000   0.0000  516.896   17.790  ?   ?  0.000000 17.78957 
1 1 1    3   21   11 o  345.297   9.2219  1370.16   72.933  1303.23  101.025  1443.02  105.399  336.302   13.129  353.920   13.013 -17.61807 18.48535 
1 1 1    3   21   13 o  403.124   15.460  1877.79  142.603  1877.79  142.603   0.0000   0.0000  403.124   15.460  ?   ?  0.000000 15.45956 
1 1 1    3   21   14 o  304.884   8.9126  1069.01   62.226  1069.01   62.226   0.0000   0.0000  304.884   8.9126  ?   ?  0.000000 8.912629 
1 1 1    3   21   15 o  174.616   7.0363  350.662   28.108  350.662   28.108   0.0000   0.0000  174.616   7.0363  ?   ?  0.000000 7.036277 
1 1 1    3   21   16 o  136.667   10.058  216.077   31.290  216.077   31.290   0.0000   0.0000  136.667   10.058  ?   ?  0.000000 10.05763 
1 1 1    3   22    0 f  188.196   6.6980  406.740   28.851  413.967   40.208  399.070   41.422  189.699   9.2740  186.211   9.7373 3.487885 13.44697 
1 1 1    3   22    1 o  278.755   11.578  893.906   73.829   0.0000   0.0000  893.906   73.829  ?   ?   278.755   11.578 0.000000 11.57843 
1 1 1    3   22    2 o  185.613   9.5689  396.473   40.579   0.0000   0.0000  396.473   40.579  ?   ?   185.613   9.5689 0.000000 9.568927 
1 1 1    3   22    3 o  234.492   7.4186  631.413   39.829  711.272   55.711  547.920   56.965  248.736   9.7893  218.127   11.432 30.60901 15.05045 
1 1 1    3   22    4 f  531.467   12.966  3245.99  157.973  3389.31  222.200  3099.51  224.635  542.146   17.903  518.237   18.940 23.90961 26.06225 
1 1 1    3   22    5 o  209.722   6.9844  505.104   33.533  537.690   46.510  469.831   48.390  216.227   9.4054  202.008   10.485 14.21968 14.08552 
1 1 1    3   22    6 o  428.213   10.900  2107.48  106.913  2224.14  149.896  1986.67  152.533  439.405   14.902  415.087   16.060 24.31805 21.90905 
1 1 1    3   22    7 o  207.592   7.0055  494.977   33.291  584.014   46.053  397.526   48.180  225.379   8.9312  185.658   11.375 39.72050 14.46218 
1 1 1    3   22    8 o  442.207   15.637  2255.47  158.271  2255.47  158.271   0.0000   0.0000  442.207   15.637  ?   ?  0.000000 15.63730 
1 1 1    3   22    9 o  206.901   9.5243  492.721   45.054  492.721   45.054   0.0000   0.0000  206.901   9.5243  ?   ?  0.000000 9.524314 
1 1 1    3   22   10 o  209.167   7.0485  502.675   33.750  572.923   46.310  423.104   49.287  223.157   9.0713  191.494   11.277 31.66307 14.47306 
1 1 1    3   22   11 o  476.918   11.778  2617.14  128.773  2529.29  179.820  2709.63  184.496  467.623   16.802  484.066   16.651 -16.44263 23.65452 
1 1 1    3   22   12 o  101.153   7.7549  118.184   17.846  118.184   17.846   0.0000   0.0000  101.153   7.7549  ?   ?  0.000000 7.754875 
1 1 1    3   22   13 f   99.837   9.6836  115.679   21.885  115.679   21.885   0.0000   0.0000   99.837   9.6836  ?   ?  0.000000 9.683582 
1 1 1    3   22   14 o  127.412   9.9844  187.900   28.930  187.900   28.930   0.0000   0.0000  127.412   9.9844  ?   ?  0.000000 9.984428 
1 1 1    3   22   15 o  387.864   14.353  1741.25  127.400  1741.25  127.400   0.0000   0.0000  387.864   14.353  ?   ?  0.000000 14.35291 
1 1 1    3   22   16 o  354.745   13.677  1456.69  111.018  1456.69  111.018   0.0000   0.0000  354.745   13.677  ?   ?  0.000000 13.67709 
1 1 1    3   23    0 o  684.370   16.175  5394.54  253.760  5534.07  357.942  5253.55  359.808  691.211   22.620  673.214   23.349 17.99652 32.50925 
1 1 1    3   23    1 o  229.328   7.3211  604.031   38.439  685.620   53.732  518.506   55.013  244.173   9.6181  212.131   11.354 32.04202 14.88016 
1 1 1    3   23    2 o  480.361   16.986  2662.65  186.759   0.0000   0.0000  2662.65  186.759  ?   ?   480.361   16.986 0.000000 16.98631 
1 1 1    3   23    3 o  268.551   11.353  830.210   69.737   0.0000   0.0000  830.210   69.737  ?   ?   268.551   11.353 0.000000 11.35329 
1 1 1    3   23    4 o  220.121   7.2008  556.566   36.287  631.255   50.571  477.295   52.099  234.273   9.4356  203.492   11.212 30.78081 14.65367 
1 1 1    3   23    5 f  208.852   6.9468  501.046   33.214  503.259   46.014  498.638   47.992  209.107   9.6246  208.101   10.090 1.006729 13.94422 
1 1 1    3   23    6 o  236.259   7.3809  641.229   39.927  674.933   55.395  604.791   57.599  242.174   9.9996  229.122   10.998 13.05188 14.86436 
1 1 1    3   23    7 o  813.583   18.952  7654.61  353.481  7571.95  498.250  7738.37  501.561  805.083   27.035  813.958   26.917 -8.875000 38.14952 
1 1 1    3   23    8 o  549.648   13.362  3479.40  168.372  3584.22  236.437  3371.56  239.826  556.339   18.565  539.300   19.430 17.03888 26.87334 
1 1 1    3   23    9 o  165.094   8.7126  313.966   32.858  313.966   32.858   0.0000   0.0000  165.094   8.7126  ?   ?  0.000000 8.712615 
1 1 1    3   23   10 o  192.196   9.2114  425.504   40.467  425.504   40.467   0.0000   0.0000  192.196   9.2114  ?   ?  0.000000 9.211392 
1 1 1    3   23   11 o  235.427   7.3473  637.095   39.605  614.151   54.293  663.190   57.901  230.829   10.286  239.851   10.556 -9.021606 14.73895 
1 1 1    3   23   12 o   79.022   7.6835   72.405   13.743   72.405   13.743   0.0000   0.0000   79.022   7.6835  ?   ?  0.000000 7.683491 
1 1 1    3   23   13 f  312.987   9.0610  1127.51   64.945  1127.51   64.945   0.0000   0.0000  312.987   9.0610  ?   ?  0.000000 9.060964 
1 1 1    3   23   14 o  589.376   20.948  4063.24  282.579  4063.24  282.579   0.0000   0.0000  589.376   20.948  ?   ?  0.000000 20.94784 
1 1 1    3   23   15 o  255.844   8.0541  753.336   47.179  753.336   47.179   0.0000   0.0000  255.844   8.0541  ?   ?  0.000000 8.054121 
1 1 1    3   23   16 o  388.658   15.414  1755.11  137.065  1755.11  137.065   0.0000   0.0000  388.658   15.414  ?   ?  0.000000 15.41424 
1 1 1    3   23   17 o   93.066   6.5072   99.992   13.795   99.992   13.795   0.0000   0.0000   93.066   6.5072  ?   ?  0.000000 6.507154 
1 1 1    3   24    0 o  285.644   8.2154  937.578   53.741  873.892   74.794  1005.55   77.268  275.380   11.876  295.488   11.428 -20.10736 16.48136 
1 1 1    3   24    1 o  302.910   8.5701  1054.49   59.452  1157.30   83.452  948.529   84.717  317.021   11.502  286.781   12.919 30.24005 17.29747 
1 1 1    3   24    2 o   27.878   8.7406   8.8176   6.2142   8.5263   10.889   8.9584   7.5673   31.053   11.511   28.878   9.6918 2.174549 15.04787 
1 1 1    3   24    3 o  260.329   11.174  780.765   66.529   0.0000   0.0000  780.765   66.529  ?   ?   260.329   11.174 0.000000 11.17379 
1 1 1    3   24    4 o   61.466   8.9148   44.296   12.195   0.0000   0.0000   44.296   12.195  ?   ?    61.466   8.9148 0.000000 8.914817 
1 1 1    3   24    5 o  239.330   7.4811  658.219   40.994  710.349   57.127  602.874   58.862  248.388   10.053  228.656   11.264 19.73215 15.09789 
1 1 1    3   24    6 o  332.295   9.0844  1269.72   69.137  1378.30   96.534  1155.37   99.064  345.788   12.197  316.312   13.694 29.47528 18.33825 
1 1 1    3   24    7 o  470.535   11.750  2548.83  126.750  2656.62  177.691  2437.18  180.853  479.179   16.199  458.656   17.231 20.52322 23.65003 
1 1 1    3   24    8 f  378.405   9.9167  1647.82   85.951  1691.42  119.997  1601.89  123.170  382.695   13.700  372.256   14.461 10.43954 19.91997 
1 1 1    3   24    9 o  168.660   6.4125  327.010   24.748  343.322   33.919  308.441   36.190  172.626   8.5983  163.480   9.7002 9.146515 12.96239 
1 1 1    3   24   10 o  266.675   10.900  820.220   66.497  820.220   66.497   0.0000   0.0000  266.675   10.900  ?   ?  0.000000 10.90019 
1 1 1    3   24   11 o   64.479   7.7860   48.463   11.276   48.463   11.276   0.0000   0.0000   64.479   7.7860  ?   ?  0.000000 7.786025 
1 1 1    3   24   12 o  182.334   6.6633  382.326   27.805  410.801   37.828  348.859   41.010  188.791   8.7643  173.743   10.343 15.04793 13.55703 
1 1 1    3   24   14 o   77.775   6.0950   69.890   10.780   69.890   10.780   0.0000   0.0000   77.775   6.0950  ?   ?  0.000000 6.094996 
1 1 1    3   24   15 o   77.230   10.310   69.957   17.798   69.957   17.798   0.0000   0.0000   77.230   10.310  ?   ?  0.000000 10.31035 
1 1 1    3   24   16 o  185.166   7.2536  394.810   30.731  394.810   30.731   0.0000   0.0000  185.166   7.2536  ?   ?  0.000000 7.253581 
1 1 1    3   24   17 o  111.464   8.8760  144.025   22.493  144.025   22.493   0.0000   0.0000  111.464   8.8760  ?   ?  0.000000 8.876044 
1 1 1    3   25    0 o  449.837   15.978  2341.45  164.511  2341.45  164.511   0.0000   0.0000  449.837   15.978  ?   ?  0.000000 15.97833 
1 1 1    3   25    1 o   38.553   9.7531   17.753   8.6249   22.434   12.239   13.134   12.156   43.466   11.925   35.547   12.277 7.918346 17.11561 
1 1 1    3   25    2 o  449.599   11.406  2328.34  117.469  2597.27  165.089  2052.54  167.183  473.983   15.213  420.740   17.371 53.24295 23.09059 
1 1 1    3   25    3 o  393.708   10.290  1784.23   92.791  1974.43  130.185  1587.82  132.292  413.503   13.753  370.359   15.617 43.14359 20.80905 
1 1 1    3   25    4 o  270.471   11.442  843.788   70.785   0.0000   0.0000  843.788   70.785  ?   ?   270.471   11.442 0.000000 11.44199 
1 1 1    3   25    5 o  200.043   9.9099  461.416   45.304   0.0000   0.0000  461.416   45.304  ?   ?   200.043   9.9099 0.000000 9.909921 
1 1 1    3   25    6 o  266.013   7.9606  813.744   48.491  936.888   67.546  682.787   69.656  285.141   10.351  243.035   12.545 42.10603 16.26360 
1 1 1    3   25    7 o  347.612   9.3795  1390.80   74.675  1497.81  104.158  1277.63  107.117  360.145   12.635  332.280   14.094 27.86539 18.92885 
1 1 1    3   25    8 o   54.350   6.0912   34.334   7.4589   41.026   10.282   26.898   10.837   59.254   7.7551   47.434   10.265 11.81961 12.86492 
1 1 1    3   25    9 o  261.539   7.7800  786.797   46.594  789.263   64.465  784.099   67.423  261.530   10.775  260.583   11.314 0.9473877 15.62391 
1 1 1    3   25   10 o  217.229   7.1441  542.740   35.528  593.436   48.822  485.675   51.799  226.882   9.4072  204.973   11.065 21.90923 14.52310 
1 1 1    3   25   11 o  161.977   8.6530  302.681   32.014  302.681   32.014   0.0000   0.0000  161.977   8.6530  ?   ?  0.000000 8.652978 
1 1 1    3   25   12 o  167.802   8.7829  324.908   33.668  324.908   33.668   0.0000   0.0000  167.802   8.7829  ?   ?  0.000000 8.782876 
1 1 1    3   25   13 o  199.877   9.4506  461.173   43.180  461.173   43.180   0.0000   0.0000  199.877   9.4506  ?   ?  0.000000 9.450560 
1 1 1    3   25   15 o  165.682   6.8663  316.116   26.023  316.116   26.023   0.0000   0.0000  165.682   6.8663  ?   ?  0.000000 6.866324 
1 1 1    3   25   16 o  233.881   11.939  634.716   63.803  634.716   63.803   0.0000   0.0000  233.881   11.939  ?   ?  0.000000 11.93948 
1 1 1    3   25   18 o   54.668   10.323   35.658   12.464   35.658   12.464   0.0000   0.0000   54.668   10.323  ?   ?  0.000000 10.32341 
1 1 1    3   26    0 o  127.636   8.9102  188.237   25.907  188.237   25.907   0.0000   0.0000  127.636   8.9102  ?   ?  0.000000 8.910179 
1 1 1    3   26    1 o  169.661   9.1163  332.002   35.327  332.002   35.327   0.0000   0.0000  169.661   9.1163  ?   ?  0.000000 9.116335 
1 1 1    3   26    2 o  233.000   7.4016  624.303   39.485  617.255   54.691  631.977   57.064  231.322   10.339  234.023   10.665 -2.700638 14.85401 
1 1 1    3   26    3 o  292.233   8.3899  982.559   56.148  1075.33   78.504  885.403   80.339  305.283   11.237  276.712   12.699 28.57065 16.95632 
1 1 1    3   26    4 o  493.097   12.363  2806.91  139.636  3191.23  196.237  2412.73  198.736  524.419   16.343  454.883   19.101 69.53644 25.13815 
1 1 1    3   26    5 o   69.062   8.5085   55.665   13.186   0.0000   0.0000   55.665   13.186  ?   ?    69.062   8.5085 0.000000 8.508524 
1 1 1    3   26    6 o  153.964   9.1098  273.679   32.010   0.0000   0.0000  273.679   32.010  ?   ?   153.964   9.1098 0.000000 9.109847 
1 1 1    3   26    7 o  129.646   6.1493  193.436   18.224  223.029   25.408  162.079   26.154  139.052   8.0044  118.253   9.7339 20.79860 12.60235 
1 1 1    3   26    8 o  103.042   5.8032  122.288   13.653  130.375   18.720  113.099   19.955  106.214   7.7414   98.743   8.9114 7.470963 11.80431 
1 1 1    3   26    9 o  399.620   10.388  1841.91   95.088  1942.14  132.776  1736.38  136.241  409.271   14.173  386.553   15.405 22.71729 20.93325 
1 1 1    3   26   10 o  426.217   10.880  2096.85  106.215  2124.06  148.294  2068.19  152.204  427.581   15.153  421.677   15.773 5.904694 21.87220 
1 1 1    3   26   11 o  116.003   5.8905  154.943   15.613  153.807   21.134  156.308   23.167  115.351   8.0424  116.199   8.7616 -0.8480606 11.89309 
1 1 1    3   26   12 o  388.305   14.223  1751.31  126.393  1751.31  126.393   0.0000   0.0000  388.305   14.223  ?   ?  0.000000 14.22284 
1 1 1    3   26   13 o  119.650   8.0644  165.512   21.991  165.512   21.991   0.0000   0.0000  119.650   8.0644  ?   ?  0.000000 8.064409 
1 1 1    3   26   14 o  424.095   11.174  2080.65  108.538  2080.65  108.538   0.0000   0.0000  424.095   11.174  ?   ?  0.000000 11.17378 
1 1 1    3   26   15 o  257.477   8.1983  764.389   48.329  764.389   48.329   0.0000   0.0000  257.477   8.1983  ?   ?  0.000000 8.198264 
1 1 1    3   26   17 o  123.637   6.7108  176.383   18.949  176.383   18.949   0.0000   0.0000  123.637   6.7108  ?   ?  0.000000 6.710819 
1 1 1    3   26   18 o  343.388   14.548  1379.15  114.260  1379.15  114.260   0.0000   0.0000  343.388   14.548  ?   ?  0.000000 14.54769 
1 1 1    3   27    0 o  197.770   6.9309  449.940   31.374  467.156   43.503  431.279   45.291  201.214   9.4576  193.200   10.263 8.014282 13.95608 
1 1 1    3   27    1 o  120.487   8.7802  167.912   24.085  167.912   24.085   0.0000   0.0000  120.487   8.7802  ?   ?  0.000000 8.780243 
1 1 1    3   27    2 o  251.415   10.740  730.024   61.759  730.024   61.759   0.0000   0.0000  251.415   10.740  ?   ?  0.000000 10.74015 
1 1 1    3   27    3 o  282.313   8.2096  917.443   53.075  969.521   73.896  861.951   76.280  289.710   11.147  272.923   12.223 16.78641 16.54268 
1 1 1    3   27    4 o  157.842   6.3569  286.629   22.955  313.620   31.898  257.635   33.060  164.892   8.4669  149.248   9.7154 15.64397 12.88711 
1 1 1    3   27    5 o  287.379   8.3170  950.883   54.734  1053.45   76.328  842.304   78.531  301.988   11.044  269.631   12.741 32.35745 16.86132 
1 1 1    3   27    6 o  191.440   6.7606  421.648   29.623  444.221   41.076  397.184   42.763  196.206   9.1575  185.365   10.101 10.84055 13.63445 
1 1 1    3   27    7 o  252.696   11.093  738.342   64.105   0.0000   0.0000  738.342   64.105  ?   ?   252.696   11.093 0.000000 11.09313 
1 1 1    3   27    8 o  104.882   5.9020  126.738   14.133  127.968   19.649  125.419   20.345  105.140   8.2173  104.031   8.6077 1.109550 11.90026 
1 1 1    3   27    9 o  300.101   8.5388  1037.64   58.684  1135.63   81.477  932.001   84.594  313.351   11.361  283.414   13.055 29.93689 17.30661 
1 1 1    3   27   10 o  277.029   8.0551  883.966   51.101  878.644   70.704  889.787   73.941  275.566   11.216  277.206   11.662 -1.639740 16.17974 
1 1 1    3   27   11 o  184.962   6.7068  393.814   28.391  431.776   38.833  350.225   41.612  193.396   8.7820  173.857   10.489 19.53914 13.68028 
1 1 1    3   27   12 o  216.646   9.8182  542.740   48.635  542.740   48.635   0.0000   0.0000  216.646   9.8182  ?   ?  0.000000 9.818151 
1 1 1    3   27   13 o   41.449   8.3562   20.499   7.6655   20.499   7.6655   0.0000   0.0000   41.449   8.3562  ?   ?  0.000000 8.356181 
1 1 1    3   27   14 o  214.725   9.9418  533.750   48.805  533.750   48.805   0.0000   0.0000  214.725   9.9418  ?   ?  0.000000 9.941762 
1 1 1    3   27   16 f   48.491   6.8316   27.590   7.3841   27.590   7.3841   0.0000   0.0000   48.491   6.8316  ?   ?  0.000000 6.831614 
1 1 1    3   27   17 f  253.008   12.534  746.210   72.474  746.210   72.474   0.0000   0.0000  253.008   12.534  ?   ?  0.000000 12.53429 
1 1 1    3   27   18 f  128.636   6.9001  191.085   20.273  191.085   20.273   0.0000   0.0000  128.636   6.9001  ?   ?  0.000000 6.900126 
1 1 1    3   28    0 o  217.783   7.1993  545.921   35.894  566.015   49.818  524.230   51.760  221.363   9.8417  212.878   10.640 8.484390 14.49374 
1 1 1    3   28    1 o  155.065   6.4830  276.781   22.995  273.357   31.447  280.716   33.710  153.805   8.9577  155.794   9.4836 -1.988327 13.04524 
1 1 1    3   28    2 o  278.320   11.358  896.175   72.315  896.175   72.315   0.0000   0.0000  278.320   11.358  ?   ?  0.000000 11.35790 
1 1 1    3   28    3 o  371.091   13.787  1598.58  117.082  1598.58  117.082   0.0000   0.0000  371.091   13.787  ?   ?  0.000000 13.78688 
1 1 1    3   28    4 o  118.593   6.1708  162.017   16.719  139.894   22.954  187.017   24.401  109.814   9.2025  127.186   8.4162 -17.37180 12.47070 
1 1 1    3   28    5 o  199.647   6.9205  458.771   31.626  511.460   43.937  402.123   45.558  210.501   9.1267  186.341   10.710 24.15936 14.07129 
1 1 1    3   28    6 o  325.194   9.0442  1219.35   67.358  1396.33   94.035  1032.84   96.532  347.296   11.828  297.967   14.173 49.32886 18.46008 
1 1 1    3   28    7 o  176.494   6.5984  358.556   26.650  387.944   36.826  326.241   38.616  183.305   8.7892  167.858   10.082 15.44653 13.37506 
1 1 1    3   28    8 o  193.176   9.8585  431.647   43.514   0.0000   0.0000  431.647   43.514  ?   ?   193.176   9.8585 0.000000 9.858492 
1 1 1    3   28    9 o  466.878   11.769  2524.60  125.863  2633.16  176.250  2411.62  179.796  474.622   16.223  453.575   17.323 21.04700 23.73333 
1 1 1    3   28   10 o  163.486   6.3809  307.754   23.869  324.609   32.651  288.408   34.980  167.618   8.5252  157.776   9.7184 9.841553 12.92769 
1 1 1    3   28   11 o  213.659   9.7505  528.204   47.632  528.204   47.632   0.0000   0.0000  213.659   9.7505  ?   ?  0.000000 9.750507 
1 1 1    3   28   12 o  398.610   10.319  1838.36   94.212  1746.45  131.239  1936.09  135.326  386.590   14.836  407.229   14.519 -20.63913 20.75847 
1 1 1    3   28   13 o  129.203   6.0973  192.379   18.009  204.579   24.417  177.827   26.667  132.987   8.0469  123.724   9.4741 9.262718 12.43025 
1 1 1    3   28   15 o  172.648   7.0626  343.831   27.894  343.831   27.894   0.0000   0.0000  172.648   7.0626  ?   ?  0.000000 7.062596 
1 1 1    3   28   16 o   79.388   6.4919   73.017   11.712   73.017   11.712   0.0000   0.0000   79.388   6.4919  ?   ?  0.000000 6.491903 
1 1 1    3   28   17 o  120.863   6.7426  168.729   18.608  168.729   18.608   0.0000   0.0000  120.863   6.7426  ?   ?  0.000000 6.742598 
1 1 1    3   28   18 o  349.047   10.006  1412.72   79.983  1412.72   79.983   0.0000   0.0000  349.047   10.006  ?   ?  0.000000 10.00608 
1 1 1    3   28   19 o  160.824   11.027  301.958   40.408  301.958   40.408   0.0000   0.0000  160.824   11.027  ?   ?  0.000000 11.02687 
1 1 1    3   29    0 o  149.622   6.4694  257.829   22.138  262.874   30.675  252.345   31.981  150.763   8.9152  147.611   9.5014 3.151398 13.02912 
1 1 1    3   29    1 o   88.248   6.6442   90.042   13.343  104.085   18.187   73.672   19.635   94.685   8.4681   79.075   11.140 15.60939 13.99308 
1 1 1    3   29    2 o  181.689   6.7717  380.109   28.156  394.795   38.796  363.767   40.926  184.822   9.1853  177.233   10.115 7.588638 13.66305 
1 1 1    3   29    3 o  272.513   11.202  860.144   69.829  860.144   69.829   0.0000   0.0000  272.513   11.202  ?   ?  0.000000 11.20151 
1 1 1    3   29    4 o   49.093   10.888   28.942   11.933   28.942   11.933   0.0000   0.0000   49.093   10.888  ?   ?  0.000000 10.88841 
1 1 1    3   29    5 o  136.845   6.2969  215.725   19.701  211.464   26.864  220.683   28.979  135.174   8.7156  138.025   9.2114 -2.851074 12.68116 
1 1 1    3   29    6 o  212.878   7.0686  521.962   34.448  539.631   47.771  502.823   49.720  216.003   9.6719  208.334   10.444 7.668869 14.23440 
1 1 1    3   29    7 o   18.735   7.2681   2.5196   4.4619   2.1924   8.0477   2.6647   5.3615   23.261   9.5112   20.161   7.9248 3.099983 12.38001 
1 1 1    3   29    8 o  250.540   7.6923  723.592   44.128  782.855   61.145  659.172   63.750  260.037   10.277  238.218   11.710 21.81981 15.58008 
1 1 1    3   29    9 o  238.765   10.847  661.168   59.215   0.0000   0.0000  661.168   59.215  ?   ?   238.765   10.847 0.000000 10.84676 
1 1 1    3   29   10 o   96.893   8.3218  109.041   18.306  109.041   18.306   0.0000   0.0000   96.893   8.3218  ?   ?  0.000000 8.321771 
1 1 1    3   29   11 o  130.943   6.0841  197.609   18.213  214.351   24.795  177.990   26.841  136.130   7.9804  123.749   9.5350 12.38145 12.43393 
1 1 1    3   29   12 o  103.576   5.8608  123.753   13.859  138.756   18.706  105.494   20.636  109.484   7.4982   95.055   9.6015 14.42933 12.18240 
1 1 1    3   29   13 o  128.847   9.0855  192.745   26.664   0.0000   0.0000  192.745   26.664  ?   ?   128.847   9.0855 0.000000 9.085453 
1 1 1    3   29   14 o   27.597   8.8784   8.5640   6.3767   8.5640   6.3767   0.0000   0.0000   27.597   8.8784  ?   ?  0.000000 8.878350 
1 1 1    3   29   15 o   94.736   8.2805  104.377   17.803  104.377   17.803   0.0000   0.0000   94.736   8.2805  ?   ?  0.000000 8.280460 
1 1 1    3   29   16 o  157.821   7.0207  287.582   25.337  287.582   25.337   0.0000   0.0000  157.821   7.0207  ?   ?  0.000000 7.020744 
1 1 1    3   29   17 o  161.984   7.1425  303.091   26.458  303.091   26.458   0.0000   0.0000  161.984   7.1425  ?   ?  0.000000 7.142514 
1 1 1    3   29   18 o   91.925   10.697   99.478   22.122   99.478   22.122   0.0000   0.0000   91.925   10.697  ?   ?  0.000000 10.69717 
1 1 1    3   29   19 o  185.716   11.654  403.894   49.367  403.894   49.367   0.0000   0.0000  185.716   11.654  ?   ?  0.000000 11.65417 
1 1 1    3   30    0 o  174.129   6.6946  349.365   26.674  359.525   36.592  337.845   38.965  176.264   9.0865  170.679   10.002 5.584839 13.51330 
1 1 1    3   30    1 o   48.754   8.5007   28.193   9.1556   27.487   12.664   28.966   13.252   47.759   11.668   49.015   11.912 -1.255371 16.67462 
1 1 1    3   30    2 o  214.755   7.1456  531.489   35.130  535.518   48.565  527.068   50.878  215.045   9.8777  213.210   10.441 1.834396 14.37311 
1 1 1    3   30    3 o  101.433   6.3729  118.799   14.744  109.198   19.992  130.248   21.832   96.846   9.1117  105.847   9.0853 -9.001381 12.86723 
1 1 1    3   30    4 o  270.043   8.0295  841.222   49.652  882.869   69.021  796.554   71.480  275.909   10.934  261.755   11.944 14.15381 16.19268 
1 1 1    3   30    5 o  288.695   11.603  968.037   76.635  968.037   76.635   0.0000   0.0000  288.695   11.603  ?   ?  0.000000 11.60314 
1 1 1    3   30    6 o  181.411   6.7384  379.262   27.975  417.495   38.403  336.036   40.834  189.988   8.8416  170.068   10.525 19.91913 13.74598 
1 1 1    3   30    7 o   79.658   6.2827   73.445   11.380   99.703   16.383   48.961   15.820   92.687   7.7821   64.093   11.173 28.59354 13.61576 
1 1 1    3   30    8 o  255.637   7.8216  754.060   45.783  854.009   63.501  645.857   66.071  271.442   10.223  235.404   12.286 36.03830 15.98280 
1 1 1    3   30    9 f  114.391   8.4350  151.818   21.964  151.818   21.964   0.0000   0.0000  114.391   8.4350  ?   ?  0.000000 8.434981 
1 1 1    3   30   10 o   86.854   8.6492   87.950   16.993   0.0000   0.0000   87.950   16.993  ?   ?    86.854   8.6492 0.000000 8.649161 
1 1 1    3   30   11 o   60.744   6.3440   42.924   8.7041   54.857   12.349   31.144   12.270   68.498   8.0158   50.877   10.851 17.62168 13.49100 
1 1 1    3   30   12 o  175.905   9.7473  359.277   39.153   0.0000   0.0000  359.277   39.153  ?   ?   175.905   9.7473 0.000000 9.747335 
1 1 1    3   30   13 o   91.145   5.8373   95.958   12.133   92.858   16.407   99.699   18.023   89.333   8.0994   92.506   8.5971 -3.173576 11.81146 
1 1 1    3   30   14 o  123.380   8.4813  176.693   23.843  176.693   23.843   0.0000   0.0000  123.380   8.4813  ?   ?  0.000000 8.481326 
1 1 1    3   30   15 o   18.714   7.3536   2.3131   4.6154   2.3131   4.6154   0.0000   0.0000   18.714   7.3536  ?   ?  0.000000 7.353625 
1 1 1    3   30   16 o  224.662   7.8109  583.596   40.167  583.596   40.167   0.0000   0.0000  224.662   7.8109  ?   ?  0.000000 7.810926 
1 1 1    3   30   17 o  134.209   6.9196  208.309   21.217  208.309   21.217   0.0000   0.0000  134.209   6.9196  ?   ?  0.000000 6.919572 
1 1 1    3   30   18 o  279.131   13.547  917.873   86.428  917.873   86.428   0.0000   0.0000  279.131   13.547  ?   ?  0.000000 13.54705 
1 1 1    3   30   19 o  103.100   7.2175  123.379   16.951  123.379   16.951   0.0000   0.0000  103.100   7.2175  ?   ?  0.000000 7.217472 
1 1 1    3   31    0 o  180.234   6.7607  374.555   27.884  406.207   38.471  339.521   40.474  187.291   8.9863  170.889   10.380 16.40181 13.72973 
1 1 1    3   31    1 o  153.553   6.5397  271.897   22.968  264.844   31.521  279.882   33.536  151.110   9.1419  155.291   9.4653 -4.181061 13.15929 
1 1 1    3   31    2 o  113.762   6.3101  149.383   16.392  144.663   22.060  155.203   24.495  111.593   8.6916  115.497   9.3306 -3.903862 12.75165 
1 1 1    3   31    3 o   52.998   8.1943   33.156   9.6349   30.409   12.841   36.696   14.575   50.204   11.416   55.165   11.877 -4.961166 16.47375 
1 1 1    3   31    4 o  139.658   6.3900  224.946   20.404  231.706   27.837  217.097   29.995  141.393   8.6290  136.657   9.6363 4.736191 12.93519 
1 1 1    3   31    5 o  200.010   6.9576  461.343   31.853  451.379   43.804  472.522   46.401  197.266   9.7164  201.757   10.064 -4.491867 13.98898 
1 1 1    3   31    6 o  348.836   13.236  1421.97  105.658  1421.97  105.658   0.0000   0.0000  348.836   13.236  ?   ?  0.000000 13.23641 
1 1 1    3   31    7 o  231.474   7.4095  618.306   39.267  634.218   54.099  600.589   57.086  233.762   10.119  227.214   10.992 6.548126 14.94078 
1 1 1    3   31    8 o   39.010   10.782   18.195   9.9634   18.195   9.9634   0.0000   0.0000   39.010   10.782  ?   ?  0.000000 10.78195 
1 1 1    3   31    9 o   75.802   6.2503   66.586   10.765   84.382   15.439   49.749   15.017   85.136   8.0046   64.699   10.483 20.43703 13.18992 
1 1 1    3   31   10 o  251.804   7.7989  732.366   44.965  824.808   62.344  632.150   64.913  266.519   10.223  232.616   12.216 33.90248 15.92888 
1 1 1    3   31   11 o  142.057   9.1895  234.468   29.766   0.0000   0.0000  234.468   29.766  ?   ?   142.057   9.1895 0.000000 9.189504 
1 1 1    3   31   12 o  164.368   6.5556  311.719   24.652  340.470   33.868  279.320   35.953  171.386   8.6482  154.844   10.185 16.54144 13.36119 
1 1 1    3   31   13 o   93.542   5.9190  101.120   12.628   95.476   17.212  107.698   18.582   90.502   8.3919   96.142   8.5193 -5.640312 11.95835 
1 1 1    3   31   14 o  108.932   8.4232  138.042   20.871  138.042   20.871   0.0000   0.0000  108.932   8.4232  ?   ?  0.000000 8.423198 
1 1 1    3   31   15 o  161.799   6.9626  302.587   25.765  302.587   25.765   0.0000   0.0000  161.799   6.9626  ?   ?  0.000000 6.962605 
1 1 1    3   31   16 o   15.172   6.3872   0.2846   3.7813   0.2846   3.7813   0.0000   0.0000   15.172   6.3872  ?   ?  0.000000 6.387178 
1 1 1    3   31   17 o  202.907   7.9269  477.067   36.801  477.067   36.801   0.0000   0.0000  202.907   7.9269  ?   ?  0.000000 7.926946 
1 1 1    3   31   18 f  224.678   11.128  591.878   57.139  591.878   57.139   0.0000   0.0000  224.678   11.128  ?   ?  0.000000 11.12823 
1 1 1    3   31   19 o   21.702   9.4989  -1.8886   8.9981  -1.8886   8.9981   0.0000   0.0000   21.702   9.4989  ?   ?  0.000000 9.498893 
1 1 1    3   31   20 o   54.641   8.2402   35.441   10.001   35.441   10.001   0.0000   0.0000   54.641   8.2402  ?   ?  0.000000 8.240239 
1 1 1    3   32    0 o  121.515   9.6582  172.107   26.683   0.0000   0.0000  172.107   26.683  ?   ?   121.515   9.6582 0.000000 9.658208 
1 1 1    3   32    1 o  143.166   9.4260  238.316   30.764   0.0000   0.0000  238.316   30.764  ?   ?   143.166   9.4260 0.000000 9.425969 
1 1 1    3   32    2 o  119.544   6.2660  164.984   17.112  167.519   23.283  162.006   25.235  120.103   8.5115  117.928   9.4123 2.174782 12.69006 
1 1 1    3   32    3 o  196.692   6.9594  446.450   31.331  473.406   43.308  416.853   45.381  202.004   9.3778  189.234   10.502 12.77011 14.07983 
1 1 1    3   32    4 o  239.333   7.5684  661.530   41.473  694.233   57.361  625.708   60.033  244.422   10.260  231.672   11.338 12.74992 15.29106 
1 1 1    3   32    5 o  244.541   7.6346  690.737   42.747  714.521   59.090  664.625   61.915  247.907   10.421  238.766   11.344 9.140778 15.40383 
1 1 1    3   32    6 f   29.337   9.6088   9.5805   7.4502   13.136   9.8374   4.7982   11.409   34.105   11.032   28.671   11.466 5.434214 15.91198 
1 1 1    3   32    7 o  151.999   8.8073  268.111   30.558  268.111   30.558   0.0000   0.0000  151.999   8.8073  ?   ?  0.000000 8.807274 
1 1 1    3   32    8 o  139.303   6.3218  223.940   20.136  230.985   27.364  215.620   29.736  141.102   8.4990  136.083   9.5934 5.018280 12.81658 
1 1 1    3   32    9 o  158.572   6.5038  290.178   23.592  330.556   32.696  246.317   34.076  168.879   8.4723  145.311   10.296 23.56790 13.33386 
1 1 1    3   32   10 o   82.324   8.6682   79.254   16.114   0.0000   0.0000   79.254   16.114  ?   ?    82.324   8.6682 0.000000 8.668170 
1 1 1    3   32   11 o   96.539   8.8141  108.766   19.292   0.0000   0.0000  108.766   19.292  ?   ?    96.539   8.8141 0.000000 8.814143 
1 1 1    3   32   12 o  106.884   8.9321  133.244   21.686   0.0000   0.0000  133.244   21.686  ?   ?   106.884   8.9321 0.000000 8.932080 
1 1 1    3   32   13 o  303.952   8.7244  1071.23   60.728  1057.95   84.215  1085.62   87.654  300.393   12.255  304.109   12.600 -3.715668 17.57707 
1 1 1    3   32   14 o   91.440   8.4311   97.636   17.475   97.636   17.475   0.0000   0.0000   91.440   8.4311  ?   ?  0.000000 8.431129 
1 1 1    3   32   15 o   84.153   6.6164   82.214   12.662   82.214   12.662   0.0000   0.0000   84.153   6.6164  ?   ?  0.000000 6.616417 
1 1 1    3   32   16 o  212.495   10.505  528.365   51.015  528.365   51.015   0.0000   0.0000  212.495   10.505  ?   ?  0.000000 10.50504 
1 1 1    3   32   17 o   90.499   7.5005   95.474   15.421   95.474   15.421   0.0000   0.0000   90.499   7.5005  ?   ?  0.000000 7.500522 
1 1 1    3   32   18 o   55.581   9.0745   36.881   11.164   36.881   11.164   0.0000   0.0000   55.581   9.0745  ?   ?  0.000000 9.074489 
1 1 1    3   32   19 o  156.247   7.6559  284.212   27.339  284.212   27.339   0.0000   0.0000  156.247   7.6559  ?   ?  0.000000 7.655929 
1 1 1    3   32   20 o   89.111   7.5840   93.004   15.346   93.004   15.346   0.0000   0.0000   89.111   7.5840  ?   ?  0.000000 7.584035 
1 1 1    3   33    0 o   92.607   6.5083   99.323   13.729  104.904   18.662   92.739   20.269   94.818   8.6817   88.804   10.138 6.013809 13.34709 
1 1 1    3   33    1 o  235.673   10.999  647.927   59.262   0.0000   0.0000  647.927   59.262  ?   ?   235.673   10.999 0.000000 10.99935 
1 1 1    3   33    2 o   38.644   12.938   16.539   13.487   0.0000   0.0000   16.539   13.487  ?   ?    38.644   12.938 0.000000 12.93810 
1 1 1    3   33    3 o  101.857   6.4913  120.038   15.078  115.381   20.389  125.659   22.401   99.412   9.0455  103.679   9.5314 -4.267014 13.14031 
1 1 1    3   33    4 o  106.644   6.3260  131.483   15.396  128.839   20.542  134.873   23.257  105.182   8.5940  107.440   9.5417 -2.258080 12.84134 
1 1 1    3   33    5 o  103.004   6.4011  122.718   15.040  127.716   20.297  116.632   22.398  104.730   8.5278   99.768   9.9245 4.962509 13.08503 
1 1 1    3   33    6 o  111.532   8.6072  144.798   21.837  144.798   21.837   0.0000   0.0000  111.532   8.6072  ?   ?  0.000000 8.607202 
1 1 1    3   33    7 o   32.297   9.6106   12.261   7.6413   17.739   10.093   4.9030   11.697   38.531   10.926   28.982   11.604 9.549545 15.93785 
1 1 1    3   33    8 o  145.886   8.7513  247.347   29.133  247.347   29.133   0.0000   0.0000  145.886   8.7513  ?   ?  0.000000 8.751339 
1 1 1    3   33    9 o  103.153   9.2750  124.392   21.699   0.0000   0.0000  124.392   21.699  ?   ?   103.153   9.2750 0.000000 9.274982 
1 1 1    3   33   10 o  237.733   7.5630  653.830   41.165  698.479   56.903  604.807   59.625  244.826   10.161  227.269   11.481 17.55676 15.33175 
1 1 1    3   33   11 o  176.442   6.7182  359.784   27.124  405.891   37.303  308.061   39.510  186.907   8.7303  162.211   10.685 24.69582 13.79769 
1 1 1    3   33   12 o  168.726   9.9353  332.410   38.259   0.0000   0.0000  332.410   38.259  ?   ?   168.726   9.9353 0.000000 9.935305 
1 1 1    3   33   13 o   59.656   10.972   42.827   14.453   0.0000   0.0000   42.827   14.453  ?   ?    59.656   10.972 0.000000 10.97215 
1 1 1    3   33   14 o  125.255   8.7022  183.051   24.832  183.051   24.832   0.0000   0.0000  125.255   8.7022  ?   ?  0.000000 8.702168 
1 1 1    3   33   15 o  232.587   8.2684  628.854   44.016  628.854   44.016   0.0000   0.0000  232.587   8.2684  ?   ?  0.000000 8.268370 
1 1 1    3   33   16 o  143.128   7.4118  238.077   24.236  238.077   24.236   0.0000   0.0000  143.128   7.4118  ?   ?  0.000000 7.411800 
1 1 1    3   33   17 o   39.049   11.741   18.249   11.360   18.249   11.360   0.0000   0.0000   39.049   11.741  ?   ?  0.000000 11.74109 
1 1 1    3   33   18 o   68.626   10.359   56.589   15.790   56.589   15.790   0.0000   0.0000   68.626   10.359  ?   ?  0.000000 10.35909 
1 1 1    3   33   19 o   21.272   8.6575   2.1824   6.6306   2.1824   6.6306   0.0000   0.0000   21.272   8.6575  ?   ?  0.000000 8.657495 
1 1 1    3   34    0 o   97.132   6.7951  109.401   15.035  117.395   20.394   99.885   22.253  100.221   8.9716   91.973   10.757 8.247559 14.00745 
1 1 1    3   34    1 o   87.935   6.7553   89.742   13.514   76.517   18.633  104.414   19.627   80.446   10.343   94.431   9.1824 -13.98542 13.83094 
1 1 1    3   34    2 o  200.083   10.268  467.132   46.941   0.0000   0.0000  467.132   46.941  ?   ?   200.083   10.268 0.000000 10.26835 
1 1 1    3   34    3 o  138.499   9.6819  223.932   30.547   0.0000   0.0000  223.932   30.547  ?   ?   138.499   9.6819 0.000000 9.681898 
1 1 1    3   34    4 o  138.174   6.3991  220.626   20.215  202.364   27.233  243.036   30.167  131.771   9.0704  144.440   9.1578 -12.66875 12.88948 
1 1 1    3   34    5 o  223.512   10.187  582.683   52.058  582.683   52.058   0.0000   0.0000  223.512   10.187  ?   ?  0.000000 10.18654 
1 1 1    3   34    6 o   53.783   7.9701   34.180   9.5298   25.943   12.678   44.877   14.449   46.215   11.897   61.197   10.688 -14.98205 15.99272 
1 1 1    3   34    7 o  150.134   6.4904  260.534   22.285  267.265   30.336  252.643   32.846  151.548   8.7693  147.054   9.7993 4.493973 13.15015 
1 1 1    3   34    8 o   70.158   10.298   58.527   16.070   0.0000   0.0000   58.527   16.070  ?   ?    70.158   10.298 0.000000 10.29774 
1 1 1    3   34    9 o  197.292   9.6618  453.984   43.566  453.984   43.566   0.0000   0.0000  197.292   9.6618  ?   ?  0.000000 9.661810 
1 1 1    3   34   10 o  267.204   8.0077  827.856   48.996  782.702   67.738  877.400   70.955  258.256   11.470  273.530   11.340 -15.27484 16.12959 
1 1 1    3   34   11 o   69.555   6.5456   56.349   10.314   43.962   13.811   71.971   15.510   60.573   10.315   78.241   8.7995 -17.66737 13.55853 
1 1 1    3   34   12 o  205.167   7.1460  487.686   33.559  474.514   45.977  502.706   49.096  201.351   9.9918  207.094   10.374 -5.742859 14.40355 
1 1 1    3   34   13 o   83.567   9.8959   82.676   18.590   0.0000   0.0000   82.676   18.590  ?   ?    83.567   9.8959 0.000000 9.895947 
1 1 1    3   34   15 o   46.725   9.5579   26.449   9.8924   26.449   9.8924   0.0000   0.0000   46.725   9.5579  ?   ?  0.000000 9.557853 
1 1 1    3   34   16 o   79.785   7.6853   74.740   13.883   74.740   13.883   0.0000   0.0000   79.785   7.6853  ?   ?  0.000000 7.685287 
1 1 1    3   34   17 o  152.668   7.5459  272.203   26.327  272.203   26.327   0.0000   0.0000  152.668   7.5459  ?   ?  0.000000 7.545886 
1 1 1    3   34   18 f  136.351   9.9480  221.014   30.881  221.014   30.881   0.0000   0.0000  136.351   9.9480  ?   ?  0.000000 9.948000 
1 1 1    3   34   19 o   61.803   8.4919   45.680   11.714   45.680   11.714   0.0000   0.0000   61.803   8.4919  ?   ?  0.000000 8.491899 
1 1 1    3   34   20 o  143.350   12.079  250.545   39.324  250.545   39.324   0.0000   0.0000  143.350   12.079  ?   ?  0.000000 12.07868 
1 1 1    3   35    0 o   20.614   9.0996  -2.4520   8.4193  -5.7650   11.204   1.8454   12.761   22.545   10.183   28.103   11.776 -5.557903 15.56855 
1 1 1    3   35    1 o  103.384   6.5621  123.903   15.472  124.237   21.334  123.534   22.471  102.986   9.1311  102.559   9.6718 0.4270782 13.30114 
1 1 1    3   35    2 o   83.444   6.7925   80.963   12.881   80.153   16.931   82.076   19.848   82.559   9.0962   83.173   10.654 -0.6146545 14.00899 
1 1 1    3   35    3 o  138.984   9.5155  225.891   30.135   0.0000   0.0000  225.891   30.135  ?   ?   138.984   9.5155 0.000000 9.515462 
1 1 1    3   35    5 o  138.364   6.4506  221.508   20.404  203.878   27.725  242.339   30.137  132.082   9.2144  144.067   9.1728 -11.98534 13.00178 
1 1 1    3   35    6 o   63.670   7.4254   47.535   10.635   52.949   14.113   40.421   16.178   66.805   9.4812   57.518   12.617 9.287357 15.78242 
1 1 1    3   35    7 o   31.989   9.8896   11.921   7.9858   17.163   10.607   5.0635   12.133   37.994   11.327   29.398   11.802 8.595572 16.35817 
1 1 1    3   35    8 o  159.804   6.5623  295.547   23.989  302.901   32.975  287.280   34.964  161.122   8.9629  156.634   9.7861 4.488251 13.27033 
1 1 1    3   35    9 o  160.283   6.5234  297.415   23.919  287.364   32.729  308.937   35.043  156.799   9.1451  162.492   9.4482 -5.693298 13.14919 
1 1 1    3   35   10 o   27.541   10.190   7.0251   8.5260   7.0251   8.5260   0.0000   0.0000   27.541   10.190  ?   ?  0.000000 10.19001 
1 1 1    3   35   11 o   58.540   7.9982   40.530   10.453   31.736   12.574   60.206   18.808   51.008   11.072   70.465   12.078 -19.45691 16.38449 
1 1 1    3   35   12 o  109.849   6.3158  140.046   15.838  111.706   21.193  175.890   23.834   97.229   9.6349  122.557   8.5367 -25.32839 12.87269 
1 1 1    3   35   13 o   21.875   8.9840   1.9539   7.2202   3.1448   10.055   0.6859   10.375   25.992   10.630   24.791   10.515 1.200863 14.95193 
1 1 1    3   35   15 o   57.612   12.456   41.209   15.972   41.209   15.972   0.0000   0.0000   57.612   12.456  ?   ?  0.000000 12.45633 
1 1 1    3   35   16 o   50.303   9.5598   30.798   10.621   30.798   10.621   0.0000   0.0000   50.303   9.5598  ?   ?  0.000000 9.559846 
1 1 1    3   35   17 o   99.093   7.6330  115.587   17.206  115.587   17.206   0.0000   0.0000   99.093   7.6330  ?   ?  0.000000 7.633032 
1 1 1    3   35   18 o   25.468   10.217   4.1133   9.0862   4.1133   9.0862   0.0000   0.0000   25.468   10.217  ?   ?  0.000000 10.21675 
1 1 1    3   35   19 o  119.395   7.7790  168.383   21.176  168.383   21.176   0.0000   0.0000  119.395   7.7790  ?   ?  0.000000 7.779010 
1 1 1    3   35   20 o   71.610   7.9879   61.241   12.890   61.241   12.890   0.0000   0.0000   71.610   7.9879  ?   ?  0.000000 7.987912 
1 1 1    3   35   21 o   64.560   12.758   53.242   18.213   53.242   18.213   0.0000   0.0000   64.560   12.758  ?   ?  0.000000 12.75844 
1 1 1    3   36    0 o   61.220   10.653   45.117   14.408   45.117   14.408   0.0000   0.0000   61.220   10.653  ?   ?  0.000000 10.65300 
1 1 1    3   36    1 o   70.169   7.3615   57.651   11.666   46.644   16.133   69.711   16.888   61.984   11.784   76.660   9.8360 -14.67591 15.34990 
1 1 1    3   36    2 o  105.368   6.6803  128.896   16.053  123.309   21.700  135.650   23.859  102.426   9.3444  107.338   9.8043 -4.912262 13.54411 
1 1 1    3   36    3 o  209.015   10.010  511.957   47.823  511.957   47.823   0.0000   0.0000  209.015   10.010  ?   ?  0.000000 10.00983 
1 1 1    3   36    4 o   81.258   10.706   78.696   19.458   0.0000   0.0000   78.696   19.458  ?   ?    81.258   10.706 0.000000 10.70556 
1 1 1    3   36    5 o  110.465   9.8560  143.801   24.697   0.0000   0.0000  143.801   24.697  ?   ?   110.465   9.8560 0.000000 9.856019 
1 1 1    3   36    6 o  142.891   6.5455  236.701   21.384  242.075   29.061  230.356   31.578  143.840   8.8561  139.945   9.9072 3.895767 13.28845 
1 1 1    3   36    7 o  299.790   8.6514  1048.33   59.395  1051.79   82.445  1044.59   85.639  297.835   12.100  296.368   12.634 1.467377 17.49384 
1 1 1    3   36    8 o  187.458   6.9312  407.839   29.735  430.397   41.146  383.182   43.019  191.595   9.3966  180.274   10.454 11.32170 14.05666 
1 1 1    3   36    9 o   79.401   6.9905   73.673   12.594   67.757   15.818   83.918   20.817   75.548   9.3313   83.638   11.134 -8.089340 14.52692 
1 1 1    3   36   10 o   14.008   6.6253  -6.5166   5.6255  -6.5166   5.6255   0.0000   0.0000   14.008   6.6253  ?   ?  0.000000 6.625314 
1 1 1    3   36   11 o   94.714   8.6238  105.763   18.520  105.763   18.520   0.0000   0.0000   94.714   8.6238  ?   ?  0.000000 8.623836 
1 1 1    3   36   12 o  165.142   6.8770  317.560   25.978  305.542   35.597  331.254   37.997  160.742   9.7053  167.258   9.9548 -6.516006 13.90289 
1 1 1    3   36   13 o   70.725   7.1636   58.857   11.455   60.994   16.037   56.632   16.367   71.132   10.120   68.259   10.820 2.872437 14.81466 
1 1 1    3   36   14 o   96.905   9.8572  112.373   21.593  112.373   21.593   0.0000   0.0000   96.905   9.8572  ?   ?  0.000000 9.857220 
1 1 1    3   36   16 o   46.733   14.974   27.342   18.151   27.342   18.151   0.0000   0.0000   46.733   14.974  ?   ?  0.000000 14.97362 
1 1 1    3   36   17 f   91.239   7.8223   98.701   16.203   98.701   16.203   0.0000   0.0000   91.239   7.8223  ?   ?  0.000000 7.822306 
1 1 1    3   36   18 o   85.770   8.0221   87.646   15.590   87.646   15.590   0.0000   0.0000   85.770   8.0221  ?   ?  0.000000 8.022056 
1 1 1    3   36   19 o  115.071   10.187  161.130   26.596  161.130   26.596   0.0000   0.0000  115.071   10.187  ?   ?  0.000000 10.18725 
1 1 1    3   36   20 o   26.554   9.5487   7.4221   7.4094   7.4221   7.4094   0.0000   0.0000   26.554   9.5487  ?   ?  0.000000 9.548717 
1 1 1    3   36   21 o   61.076   13.349   48.913   18.167   48.913   18.167   0.0000   0.0000   61.076   13.349  ?   ?  0.000000 13.34883 
1 1 1    3   37    0 o   15.446   7.3131  -8.0670   6.8883  -1.6694   9.0030 -17.1001   10.698   21.764   9.5145   17.740   8.5849 4.024063 12.81509 
1 1 1    3   37    1 o  100.600   8.9625  119.210   20.453  119.210   20.453   0.0000   0.0000  100.600   8.9625  ?   ?  0.000000 8.962453 
1 1 1    3   37    2 o   34.236   12.189   12.247   12.042   12.247   12.042   0.0000   0.0000   34.236   12.189  ?   ?  0.000000 12.18886 
1 1 1    3   37    3 o   68.164   7.6230   54.684   11.708   56.271   15.685   52.686   17.595   68.447   10.316   65.640   12.140 2.807266 15.93117 
1 1 1    3   37    4 o  149.311   9.6899  262.765   32.988   0.0000   0.0000  262.765   32.988  ?   ?   149.311   9.6899 0.000000 9.689897 
1 1 1    3   37    5 o  110.419   9.5751  144.145   23.998   0.0000   0.0000  144.145   23.998  ?   ?   110.419   9.5751 0.000000 9.575060 
1 1 1    3   37    6 o  126.420   9.7035  188.948   27.907   0.0000   0.0000  188.948   27.907  ?   ?   126.420   9.7035 0.000000 9.703503 
1 1 1    3   37    7 o  135.595   6.4515  213.724   19.997  206.847   27.348  221.624   29.313  132.497   9.0581  137.033   9.3880 -4.535080 13.04546 
1 1 1    3   37    8 o   38.118   9.7501   17.773   8.5532   17.251   9.9778   19.222   16.610   37.685   10.920   41.285   14.347 -3.600117 18.02983 
1 1 1    3   37    9 o   62.611   7.5148   46.355   10.571   41.106   12.880   57.190   18.503   58.217   10.011   68.108   12.304 -9.891396 15.86210 
1 1 1    3   37   10 o   83.982   7.5045   82.998   14.296   77.092   18.574   91.582   22.392   79.974   10.375   86.798   11.539 -6.823418 15.51762 
1 1 1    3   37   11 o  118.592   9.2367  167.101   24.913  167.101   24.913   0.0000   0.0000  118.592   9.2367  ?   ?  0.000000 9.236680 
1 1 1    3   37   12 o   86.443   9.6971   89.754   18.885   89.754   18.885   0.0000   0.0000   86.443   9.6971  ?   ?  0.000000 9.697071 
1 1 1    3   37   13 o   84.837   6.8519   84.608   13.213  104.802   18.475   63.468   18.903   93.804   8.6902   71.536   11.948 22.26811 14.77397 
1 1 1    3   37   14 o  101.714   10.166  125.023   23.387  125.023   23.387   0.0000   0.0000  101.714   10.166  ?   ?  0.000000 10.16586 
1 1 1    3   37   15 o   77.660   13.783   76.999   23.639   76.999   23.639   0.0000   0.0000   77.660   13.783  ?   ?  0.000000 13.78269 
1 1 1    3   37   16 o   64.205   15.144   54.501   21.927   54.501   21.927   0.0000   0.0000   64.205   15.144  ?   ?  0.000000 15.14429 
1 1 1    3   37   17 o   47.139   10.238   27.843   10.746   27.843   10.746   0.0000   0.0000   47.139   10.238  ?   ?  0.000000 10.23805 
1 1 1    3   37   18 o   96.937   8.0051  112.411   17.631  112.411   17.631   0.0000   0.0000   96.937   8.0051  ?   ?  0.000000 8.005081 
1 1 1    3   37   19 o   92.921   10.415  106.760   21.805  106.760   21.805   0.0000   0.0000   92.921   10.415  ?   ?  0.000000 10.41514 
1 1 1    3   37   20 o   64.428   8.5364   50.678   12.298   50.678   12.298   0.0000   0.0000   64.428   8.5364  ?   ?  0.000000 8.536380 
1 1 1    3   37   21 o   29.157   9.8369   10.024   7.7952   10.024   7.7952   0.0000   0.0000   29.157   9.8369  ?   ?  0.000000 9.836901 
1 1 1    3   37   22 o   24.623   9.7417   4.8379   8.1492   4.8379   8.1492   0.0000   0.0000   24.623   9.7417  ?   ?  0.000000 9.741707 
1 1 1    3   38    0 o  125.459   6.5626  183.383   18.809  184.820   25.893  181.779   27.368  125.029   9.0960  123.721   9.7276 1.307190 13.31779 
1 1 1    3   38    1 o   25.768   10.507   3.3736   9.7874   3.3736   9.7874   0.0000   0.0000   25.768   10.507  ?   ?  0.000000 10.50683 
1 1 1    3   38    2 o  126.357   9.0055  188.690   25.915  188.690   25.915   0.0000   0.0000  126.357   9.0055  ?   ?  0.000000 9.005484 
1 1 1    3   38    3 o  105.428   9.9946  132.647   23.867   0.0000   0.0000  132.647   23.867  ?   ?   105.428   9.9946 0.000000 9.994619 
1 1 1    3   38    4 o   88.926   6.5764   92.442   13.312   72.800   18.174  115.176   19.552   77.651   10.477   98.622   8.7385 -20.97088 13.64266 
1 1 1    3   38    5 o   78.390   6.9570   72.149   12.372   51.706   16.566   97.937   18.606   64.826   11.572   90.739   9.0657 -25.91354 14.70006 
1 1 1    3   38    6 o   50.964   8.4261   31.271   9.5006   23.760   12.618   41.103   14.437   43.694   12.155   57.682   11.322 -13.98827 16.61147 
1 1 1    3   38    7 o   32.455   13.104   6.9141   15.050   0.0000   0.0000   6.9141   15.050  ?   ?    32.455   13.104 0.000000 13.10352 
1 1 1    3   38    8 o   80.229   7.0309   75.756   12.801   59.851   15.950  104.539   21.457   70.192   10.211   93.112   10.220 -22.91978 14.44706 
1 1 1    3   38    9 o   47.153   10.375   27.565   10.910   34.810   13.815   15.558   17.784   52.689   11.738   39.014   14.661 13.67561 18.78078 
1 1 1    3   38   10 o   24.391   9.8012   3.7130   8.3771  -3.3753   10.401   16.803   14.134   22.388   9.9848   38.155   13.236 -15.76742 16.57940 
1 1 1    3   38   11 o   58.708   7.9478   41.303   10.422   44.312   13.827   37.344   15.859   59.968   10.437   54.062   12.964 5.905964 16.64294 
1 1 1    3   38   12 o   72.549   9.8508   64.123   15.961   64.123   15.961   0.0000   0.0000   72.549   9.8508  ?   ?  0.000000 9.850790 
1 1 1    3   38   13 o   69.551   11.209   60.198   17.264   0.0000   0.0000   60.198   17.264  ?   ?    69.551   11.209 0.000000 11.20856 
1 1 1    3   38   14 o   73.209   11.184   66.759   18.175   66.759   18.175   0.0000   0.0000   73.209   11.184  ?   ?  0.000000 11.18401 
1 1 1    3   38   15 o   19.350   8.7860  -4.3098   8.4715  -4.3098   8.4715   0.0000   0.0000   19.350   8.7860  ?   ?  0.000000 8.785954 
1 1 1    3   38   16 o   45.825   15.446   27.312   19.220   27.312   19.220   0.0000   0.0000   45.825   15.446  ?   ?  0.000000 15.44607 
1 1 1    3   38   17 o   71.819   8.9041   62.972   14.346   62.972   14.346   0.0000   0.0000   71.819   8.9041  ?   ?  0.000000 8.904100 
1 1 1    3   38   18 o   23.116   9.4856   2.8969   8.0406   2.8969   8.0406   0.0000   0.0000   23.116   9.4856  ?   ?  0.000000 9.485598 
1 1 1    3   38   19 o   51.392   16.437   37.409   21.879   37.409   21.879   0.0000   0.0000   51.392   16.437  ?   ?  0.000000 16.43702 
1 1 1    3   38   20 o   31.151   10.230   11.881   8.4425   11.881   8.4425   0.0000   0.0000   31.151   10.230  ?   ?  0.000000 10.23011 
1 1 1    3   38   21 o   36.886   12.173   17.492   11.948   17.492   11.948   0.0000   0.0000   36.886   12.173  ?   ?  0.000000 12.17265 
1 1 1    3   38   22 o   25.642   10.358   4.8578   9.4081   4.8578   9.4081   0.0000   0.0000   25.642   10.358  ?   ?  0.000000 10.35753 
1 1 1    3   39    0 o   76.128   7.1055   68.392   12.257   55.080   16.901   83.163   17.803   66.701   11.466   83.127   9.5136 -16.42567 14.89888 
1 1 1    3   39    1 o   76.190   7.2900   68.608   12.578   74.662   16.929   61.148   18.791   78.683   9.5830   70.060   12.140 8.622169 15.46623 
1 1 1    3   39    2 o   96.124   10.321  111.806   22.387   0.0000   0.0000  111.806   22.387  ?   ?    96.124   10.321 0.000000 10.32096 
1 1 1    3   39    3 o   96.084   9.1602  110.551   19.933  110.551   19.933   0.0000   0.0000   96.084   9.1602  ?   ?  0.000000 9.160151 
1 1 1    3   39    4 o   77.500   6.6715   70.689   11.738   49.761   15.748   96.845   17.606   63.333   11.259   90.071   8.6319 -26.73826 14.18747 
1 1 1    3   39    5 f  115.930   6.4781  157.446   17.148  127.187   23.220  193.750   25.433  102.616   9.9971  127.544   8.7515 -24.92758 13.28651 
1 1 1    3   39    6 o   18.770   8.4107  -2.9525   7.4725  -5.3293   9.0248   2.2299   13.326   19.685   8.9883   28.258   11.948 -8.573191 14.95172 
1 1 1    3   39    7 o   49.306   8.7810   29.662   9.5613   24.152   11.349   43.140   17.749   43.782   11.248   57.805   13.619 -14.02295 17.66362 
1 1 1    3   39    8 o   66.816   13.136   57.026   19.403   0.0000   0.0000   57.026   19.403  ?   ?    66.816   13.136 0.000000 13.13575 
1 1 1    3   39    9 o   25.463   10.018   4.9703   8.5746   1.7947   10.620   10.917   14.533   25.334   10.687   34.083   13.146 -8.749468 16.94148 
1 1 1    3   39   10 o   64.031   8.5109   49.579   12.184   35.980   15.653   70.483   19.407   52.684   13.033   75.009   11.665 -22.32436 17.49091 
1 1 1    3   39   11 o   61.102   8.1622   45.092   11.147   42.405   15.044   48.364   16.600   57.734   11.766   61.547   12.197 -3.812557 16.94695 
1 1 1    3   39   12 o   20.604   8.8242   0.2356   7.4322   2.2531   9.9794  -2.2771   11.137   24.851   10.414   23.565   10.431 1.285275 14.73936 
1 1 1    3   39   13 o  107.271   9.6419  140.483   23.458  140.483   23.458   0.0000   0.0000  107.271   9.6419  ?   ?  0.000000 9.641902 
1 1 1    3   39   14 o   30.782   12.156   8.1607   12.667   8.1607   12.667   0.0000   0.0000   30.782   12.156  ?   ?  0.000000 12.15575 
1 1 1    3   39   15 o   54.700   10.410   37.854   12.577   37.854   12.577   0.0000   0.0000   54.700   10.410  ?   ?  0.000000 10.41008 
1 1 1    3   39   16 o   32.419   11.378   12.337   10.463   12.337   10.463   0.0000   0.0000   32.419   11.378  ?   ?  0.000000 11.37833 
1 1 1    3   39   17 o   67.569   16.013   64.727   24.421   64.727   24.421   0.0000   0.0000   67.569   16.013  ?   ?  0.000000 16.01251 
1 1 1    3   39   18 o   63.357   9.0765   49.967   12.807   49.967   12.807   0.0000   0.0000   63.357   9.0765  ?   ?  0.000000 9.076477 
1 1 1    3   39   19 o   40.206   10.910   21.191   10.310   21.191   10.310   0.0000   0.0000   40.206   10.910  ?   ?  0.000000 10.91037 
1 1 1    3   39   20 o   43.554   12.383   25.648   12.947   25.648   12.947   0.0000   0.0000   43.554   12.383  ?   ?  0.000000 12.38263 
1 1 1    3   39   21 o   45.170   10.640   26.764   10.835   26.764   10.835   0.0000   0.0000   45.170   10.640  ?   ?  0.000000 10.64028 
1 1 1    3   40    0 o   79.838   6.7938   75.387   12.316   73.060   16.594   78.241   18.377   77.448   9.5485   79.821   10.282 -2.372734 14.03160 
1 1 1    3   40    1 o   67.301   11.814   57.094   17.562   0.0000   0.0000   57.094   17.562  ?   ?    67.301   11.814 0.000000 11.81371 
1 1 1    3   40    2 o   68.393   7.5182   55.855   11.593   57.850   15.590   53.385   17.341   68.500   10.242   64.886   12.103 3.613869 15.85477 
1 1 1    3   40    3 o   56.216   8.1899   38.242   10.245   30.761   13.712   47.693   15.413   48.922   12.254   61.582   11.335 -12.65958 16.69261 
1 1 1    3   40    4 o   22.059   9.6776  -1.4295   9.3886  -1.4295   9.3886   0.0000   0.0000   22.059   9.6776  ?   ?  0.000000 9.677648 
1 1 1    3   40    5 o   71.528   7.3510   61.019   11.882   64.813   15.451   55.528   18.590   72.840   9.4773   65.727   12.798 7.112900 15.92503 
1 1 1    3   40    6 o   80.552   6.8429   76.910   12.517   76.141   16.177   78.057   19.758   79.177   9.0761   79.058   11.216 0.1192856 14.42865 
1 1 1    3   40    7 o   60.023   8.6316   43.893   11.536   47.428   14.760   38.344   18.491   61.441   10.877   53.508   14.649 7.932453 18.24594 
1 1 1    3   40    8 o   46.713   9.8494   27.368   10.215   23.267   12.945   34.135   16.629   42.481   12.475   50.718   13.894 -8.237652 18.67282 
1 1 1    3   40    9 o   40.837   14.019   20.860   15.842   0.0000   0.0000   20.860   15.842  ?   ?    40.837   14.019 0.000000 14.01929 
1 1 1    3   40   10 o   21.061   8.9831   0.5972   7.6452   2.6643   9.4108  -3.4147   13.111   24.441   10.167   24.977   11.170 -0.5354538 15.10450 
1 1 1    3   40   11 o   91.738   6.9185  100.154   14.443   94.849   19.348  106.829   21.704   87.677   9.7933   92.700   10.392 -5.022964 14.27931 
1 1 1    3   40   12 o  113.783   6.8643  153.930   17.822  161.640   24.456  145.199   26.025  114.865   9.3686  107.819   10.669 7.046326 14.19848 
1 1 1    3   40   13 o   21.015   9.0352   0.2748   7.8481   10.797   11.296  -9.5456   10.912   31.553   11.719   20.030   9.3970 11.52311 15.02113 
1 1 1    3   40   14 o   58.266   12.884   45.370   16.752   45.370   16.752   0.0000   0.0000   58.266   12.884  ?   ?  0.000000 12.88436 
1 1 1    3   40   15 o   53.021   10.899   36.429   12.805   36.429   12.805   0.0000   0.0000   53.021   10.899  ?   ?  0.000000 10.89912 
1 1 1    3   40   16 o   47.785   11.261   30.096   12.132   30.096   12.132   0.0000   0.0000   47.785   11.261  ?   ?  0.000000 11.26107 
1 1 1    3   40   17 o   76.108   15.735   83.174   26.546   83.174   26.546   0.0000   0.0000   76.108   15.735  ?   ?  0.000000 15.73483 
1 1 1    3   40   18 o   64.966   9.6785   53.552   13.975   53.552   13.975   0.0000   0.0000   64.966   9.6785  ?   ?  0.000000 9.678505 
1 1 1    3   40   19 o   43.982   11.086   25.727   11.172   25.727   11.172   0.0000   0.0000   43.982   11.086  ?   ?  0.000000 11.08601 
1 1 1    3   40   20 o   37.898   12.271   19.249   12.169   19.249   12.169   0.0000   0.0000   37.898   12.271  ?   ?  0.000000 12.27096 
1 1 1    3   41    0 o   85.556   10.179   90.827   19.573   0.0000   0.0000   90.827   19.573  ?   ?    85.556   10.179 0.000000 10.17860 
1 1 1    3   41    1 o   37.820   9.7518   18.097   8.5092   15.529   10.899   22.105   13.618   35.436   11.623   41.316   12.937 -5.880150 17.39121 
1 1 1    3   41    2 o   42.367   9.6679   22.661   9.1820   22.925   12.117   22.305   14.072   42.035   11.989   41.500   13.172 0.5347519 17.81085 
1 1 1    3   41    3 o   34.342   9.9973   14.809   8.3452   15.671   10.107   12.964   14.792   35.397   11.154   35.014   13.323 0.3834229 17.37543 
1 1 1    3   41    4 o   97.150   6.6806  112.016   14.788  109.407   19.937  115.209   22.049   94.505   9.3236   96.459   10.122 -1.953789 13.76154 
1 1 1    3   41    5 o  115.962   8.8327  163.438   23.304  163.438   23.304   0.0000   0.0000  115.962   8.8327  ?   ?  0.000000 8.832739 
1 1 1    3   41    6 o   52.740   9.5401   34.815   11.110   24.628   14.100   51.494   18.042   43.216   13.100   62.437   13.027 -19.22135 18.47445 
1 1 1    3   41    7 o   50.017   9.5618   31.436   10.564   37.780   13.380   20.934   17.215   54.187   11.143   40.802   14.569 13.38506 18.34167 
1 1 1    3   41    8 o   27.414   10.285   7.5712   8.7450   13.366   10.884  -2.9861   14.690   33.424   11.613   26.471   11.832 6.953329 16.57901 
1 1 1    3   41    9 o   25.281   9.9220   5.3611   8.3936   4.5083   10.445   6.9156   14.102   26.468   10.831   30.728   12.580 -4.259233 16.60021 
1 1 1    3   41   10 o   81.620   11.603   85.783   21.099   0.0000   0.0000   85.783   21.099  ?   ?    81.620   11.603 0.000000 11.60290 
1 1 1    3   41   11 o  110.334   6.7822  145.447   17.072  135.711   23.347  156.634   25.027  104.229   9.8892  112.067   9.8414 -7.837990 13.95170 
1 1 1    3   41   12 o   25.465   9.8740   5.9083   8.2317   9.4750   11.293   1.8655   12.023   30.331   11.616   26.137   11.209 4.193769 16.14295 
1 1 1    3   41   13 o   79.147   7.3270   75.881   13.143   71.814   18.746   79.812   18.432   74.318   11.364   79.124   10.415 -4.805832 15.41417 
1 1 1    3   41   14 f   56.051   13.169   43.256   16.632   43.256   16.632   0.0000   0.0000   56.051   13.169  ?   ?  0.000000 13.16909 
1 1 1    3   41   15 o   32.661   12.037   12.594   11.877   12.594   11.877   0.0000   0.0000   32.661   12.037  ?   ?  0.000000 12.03725 
1 1 1    3   41   16 o   58.045   11.222   44.549   14.392   44.549   14.392   0.0000   0.0000   58.045   11.222  ?   ?  0.000000 11.22193 
1 1 1    3   41   17 o   43.310   11.623   25.380   11.780   25.380   11.780   0.0000   0.0000   43.310   11.623  ?   ?  0.000000 11.62303 
1 1 1    3   41   18 o   21.533   10.217 -12.5677   13.582 -12.5677   13.582   0.0000   0.0000   21.533   10.217  ?   ?  0.000000 10.21657 
1 1 1    3   41   19 o   33.818   12.031   14.629   11.730   14.629   11.730   0.0000   0.0000   33.818   12.031  ?   ?  0.000000 12.03134 
1 1 1    3   42    0 o   34.331   12.175   14.266   12.004   0.0000   0.0000   14.266   12.004  ?   ?    34.331   12.175 0.000000 12.17502 
1 1 1    3   42    1 o   52.387   12.172   36.501   14.339   0.0000   0.0000   36.501   14.339  ?   ?    52.387   12.172 0.000000 12.17241 
1 1 1    3   42    2 o   23.721   9.3691   4.5133   7.5261   6.6581   8.9274  -0.7558   13.993   26.677   10.299   26.651   11.749 0.2629852E-01 15.62409 
1 1 1    3   42    3 o   91.049   6.9985   99.456   14.496   81.381   19.038  124.394   22.361   80.026   10.641   99.751   9.9097 -19.72491 14.54047 
1 1 1    3   42    4 o   48.728   8.6685   29.656   9.3283   35.553   11.573   18.719   15.760   52.848   9.9171   38.570   13.919 14.27736 17.09051 
1 1 1    3   42    5 o   29.377   10.453   9.9245   8.8557  -0.0000   11.788   22.784   13.418   24.974   10.903   41.279   12.829 -16.30428 16.83607 
1 1 1    3   42    7 o   29.145   10.596   9.5621   9.1547   14.111   11.425   1.4026   15.301   33.874   11.890   28.530   12.439 5.343880 17.20763 
1 1 1    3   42    8 o   90.563   7.2242   99.104   14.874  103.259   19.518   93.346   22.972   90.790   9.5189   84.015   12.291 6.774826 15.54596 
1 1 1    3   42    9 o   38.956   13.860   19.894   15.568   0.0000   0.0000   19.894   15.568  ?   ?    38.956   13.860 0.000000 13.86022 
1 1 1    3   42   10 o   74.038   11.645   72.220   19.114   0.0000   0.0000   72.220   19.114  ?   ?    74.038   11.645 0.000000 11.64547 
1 1 1    3   42   11 f   57.309   13.054   45.410   16.766   0.0000   0.0000   45.410   16.766  ?   ?    57.309   13.054 0.000000 13.05411 
1 1 1    3   42   12 o   32.252   10.321   13.318   8.6249   16.754   11.607   9.0820   12.888   35.754   12.003   30.625   12.207 5.128094 17.12012 
1 1 1    3   42   13 o   67.977   8.0666   57.274   12.326   62.321   18.252   53.043   16.712   67.932   12.167   62.630   12.078 5.302563 17.14367 
1 1 1    3   42   14 o   20.607   9.6329  -8.2626   11.294  -8.2626   11.294   0.0000   0.0000   20.607   9.6329  ?   ?  0.000000 9.632890 
1 1 1    3   42   15 o   77.368   12.005   80.506   20.603   80.506   20.603   0.0000   0.0000   77.368   12.005  ?   ?  0.000000 12.00530 
1 1 1    3   42   16 o   37.719   12.492   19.434   12.580   19.434   12.580   0.0000   0.0000   37.719   12.492  ?   ?  0.000000 12.49222 
1 1 1    3   42   17 o   54.915   11.031   40.575   13.404   40.575   13.404   0.0000   0.0000   54.915   11.031  ?   ?  0.000000 11.03092 
1 1 1    3   43    0 o   53.029   8.3034   35.186   9.7631   33.714   12.633   37.370   15.385   50.229   11.251   51.801   12.983 -1.572124 17.17943 
1 1 1    3   43    1 o   27.203   11.485   3.9551   12.283   0.0000   0.0000   3.9551   12.283  ?   ?    27.203   11.485 0.000000 11.48516 
1 1 1    3   43    2 o   32.939   12.517   12.492   13.046   0.0000   0.0000   12.492   13.046  ?   ?    32.939   12.517 0.000000 12.51670 
1 1 1    3   43    3 o   44.489   9.3294   25.480   9.2106   28.934   12.143   20.800   14.134   46.321   11.491   39.142   13.246 7.178619 17.53543 
1 1 1    3   43    4 o   50.207   9.6093   32.474   10.657   41.795   14.031   19.761   16.385   56.024   11.315   38.645   14.156 17.37913 18.12202 
1 1 1    3   43    5 o   60.837   8.8793   46.670   12.019   37.218   15.385   61.472   19.252   51.614   13.009   66.771   13.046 -15.15667 18.42341 
1 1 1    3   43    6 o   43.053   10.549   24.611   10.328   30.858   13.029   14.045   16.945   47.486   11.973   35.292   14.020 12.19469 18.43688 
1 1 1    3   43    7 f   26.440   11.029   4.3915   11.119   4.3915   11.119   0.0000   0.0000   26.440   11.029  ?   ?  0.000000 11.02947 
1 1 1    3   43    8 o   19.366   8.8341  -3.9826   8.6905 -10.5914   10.337   11.954   16.052   18.677   8.8765   33.666   13.554 -14.98839 16.20155 
1 1 1    3   43    9 f   29.426   10.443   10.452   8.8332   9.9175   10.991   11.426   14.845   29.980   11.465   32.790   13.091 -2.809345 17.40193 
1 1 1    3   43   10 o   24.344   9.5303   5.4458   7.7274   5.8674   10.387   4.9233   11.563   26.729   10.852   27.004   11.255 -0.2759132 15.63443 
1 1 1    3   43   11 o   57.821   12.965   46.999   16.760   0.0000   0.0000   46.999   16.760  ?   ?    57.821   12.965 0.000000 12.96459 
1 1 1    3   43   12 o   42.887   12.876   26.049   13.670   0.0000   0.0000   26.049   13.670  ?   ?    42.887   12.876 0.000000 12.87629 
1 1 1    3   43   13 o   36.453   13.377   17.690   14.643   17.690   14.643   0.0000   0.0000   36.453   13.377  ?   ?  0.000000 13.37736 
1 1 1    3   43   14 o   40.523   13.839   23.718   15.434   23.718   15.434   0.0000   0.0000   40.523   13.839  ?   ?  0.000000 13.83940 
1 1 1    3   43   15 o   18.025   8.5457  -9.0898   9.4676  -9.0898   9.4676   0.0000   0.0000   18.025   8.5457  ?   ?  0.000000 8.545680 
1 1 1    3   43   16 o   82.185   12.427   94.739   22.682   94.739   22.682   0.0000   0.0000   82.185   12.427  ?   ?  0.000000 12.42651 
1 1 1    3   44    0 o   38.303   10.028   19.640   8.9071   23.736   11.552   13.634   13.988   41.276   11.684   33.424   12.895 7.852657 17.40106 
1 1 1    3   44    1 f   40.100   10.327   21.652   9.5506   24.155   12.122   17.555   15.508   41.474   12.042   36.325   13.682 5.149429 18.22653 
1 1 1    3   44    3 o   53.496   13.953   42.229   17.286   0.0000   0.0000   42.229   17.286  ?   ?    53.496   13.953 0.000000 13.95253 
1 1 1    3   44    4 o   71.148   8.2687   63.628   13.236   67.876   17.188   57.440   20.746   71.387   10.843   61.832   14.828 9.554241 18.36950 
1 1 1    3   44    5 o   58.681   9.2233   44.408   11.999   55.640   15.423   27.191   19.096   64.554   10.804   42.473   15.322 22.08115 18.74808 
1 1 1    3   44    6 o   75.242   7.9483   70.680   13.503   74.246   17.580   65.551   21.086   74.955   10.520   66.860   14.197 8.094902 17.66975 
1 1 1    3   44    7 o   24.168   10.043   3.7460   9.1667  -3.2777   11.430   16.409   15.347   22.533   10.221   35.553   13.560 -13.02053 16.98055 
1 1 1    3   44    8 o   44.534   12.663   28.376   13.539   28.376   13.539   0.0000   0.0000   44.534   12.663  ?   ?  0.000000 12.66307 
1 1 1    3   44    9 o   19.310   8.6565  -2.0158   7.9256 -11.3797   9.9630   14.122   13.080   17.854   8.5484   33.460   12.573 -15.60558 15.20398 
1 1 1    3   44   10 o   17.934   8.1007  -2.5142   7.0898   3.5908   9.4820 -10.2552   10.677   24.297   10.164   19.026   9.0362 5.271631 13.60006 
1 1 1    3   44   11 o   20.553   8.8824   0.6700   7.6610   6.2056   9.9075  -7.5620   12.082   26.333   10.632   21.400   9.9902 4.933140 14.58894 
1 1 1    3   44   12 o   23.479   10.238   1.0577   10.369   0.0000   0.0000   1.0577   10.369  ?   ?    23.479   10.238 0.000000 10.23841 
1 1 1    3   44   13 o   28.123   12.147   4.6204   14.310   4.6204   14.310   0.0000   0.0000   28.123   12.147  ?   ?  0.000000 12.14657 
1 1 1    3   44   14 o   15.898   7.8772 -21.7730   10.789 -21.7730   10.789   0.0000   0.0000   15.898   7.8772  ?   ?  0.000000 7.877238 
1 1 1    3   44   15 o   21.127   9.8983  -7.5669   12.038  -7.5669   12.038   0.0000   0.0000   21.127   9.8983  ?   ?  0.000000 9.898344 
1 1 1    3   45    0 o   16.869   7.8243  -4.7163   7.2254  -3.9762   9.1176  -5.9659   11.847   19.580   8.9756   21.599   10.018 -2.019434 13.45100 
1 1 1    3   45    1 o   43.912   11.104   26.957   11.183   22.894   15.307   31.608   16.377   39.189   13.762   45.154   14.194 -5.965332 19.77003 
1 1 1    3   45    2 o   64.326   8.6956   53.223   12.495   38.252   16.902   71.263   18.553   49.878   14.138   71.660   11.697 -21.78209 18.34925 
1 1 1    3   45    4 f   34.955   13.448   16.292   15.181   0.0000   0.0000   16.292   15.181  ?   ?    34.955   13.448 0.000000 13.44755 
1 1 1    3   45    5 o   64.635   8.8182   53.828   12.726   48.178   16.397   62.387   20.180   57.788   12.722   64.584   14.032 -6.796059 18.94093 
1 1 1    3   45    6 o   31.386   12.082   12.053   12.260   12.053   12.260   0.0000   0.0000   31.386   12.082  ?   ?  0.000000 12.08220 
1 1 1    3   45    7 o   88.922   7.6089   98.835   15.362   88.421   20.132  113.351   23.768   80.369   11.233   90.428   11.743 -10.05863 16.25038 
1 1 1    3   45    8 o   35.539   11.081   17.587   10.001   9.2245   12.684   31.331   16.261   29.636   12.006   44.898   14.148 -15.26170 18.55577 
1 1 1    3   45    9 o   27.707   11.268   7.5041   11.223   7.5041   11.223   0.0000   0.0000   27.707   11.268  ?   ?  0.000000 11.26840 
1 1 1    3   45   10 o   25.373   9.8726   6.8221   8.2513   13.040   11.131  -0.7626   12.294   31.482   11.644   23.990   10.766 7.491615 15.85848 
1 1 1    3   45   11 o   53.936   9.9567   39.382   11.858   44.110   16.969   34.869   16.576   53.407   13.771   46.772   14.209 6.635212 19.78721 
1 1 1    3   45   12 o   38.459   11.142   21.168   10.388   39.361   16.192   8.4427   13.542   50.294   13.683   29.243   12.183 21.05051 18.32086 
1 1 1    3   45   14 o   33.639   12.442   15.908   12.710   15.908   12.710   0.0000   0.0000   33.639   12.442  ?   ?  0.000000 12.44248 
1 1 1    3   46    1 f   44.080   10.874   27.578   10.919   54.524   15.540   1.3052   15.345   62.088   11.336   26.821   12.033 35.26718 16.53137 
1 1 1    3   46    2 o   45.834   10.407   29.256   10.684   31.984   14.780   26.270   15.463   45.343   13.334   40.712   13.854 4.631317 19.22783 
1 1 1    3   46    3 o   36.931   10.783   19.376   9.6955   15.312   12.317   25.996   15.720   33.128   12.250   40.439   13.962 -7.311111 18.57369 
1 1 1    3   46    4 o   32.284   13.532   12.228   16.859   0.0000   0.0000   12.228   16.859  ?   ?    32.284   13.532 0.000000 13.53233 
1 1 1    3   46    6 o   23.614   9.9238   3.8669   9.1031   7.1923   11.233  -2.4965   15.538   27.138   11.182   25.423   11.678 1.715214 16.16778 
1 1 1    3   46    7 o   18.184   8.4635  -5.1750   8.5687 -10.0391   10.660   3.7046   14.403   18.693   8.9206   27.102   11.935 -8.408476 14.90046 
1 1 1    3   46    8 o   30.977   11.173   13.131   10.153   3.2225   13.240   27.273   15.818   26.152   11.483   40.933   14.010 -14.78044 18.11425 
1 1 1    3   46    9 o   28.285   10.455   10.269   8.9709   23.769   11.619  -9.6529   14.115   39.867   11.848   21.971   10.422 17.89579 15.77960 
1 1 1    3   46   11 o   17.165   8.0479  -5.8326   7.9823  -5.8061   12.213  -5.8524   10.547   21.613   10.075   20.028   9.3445 1.584616 13.74109 
1 1 1    3   46   12 o   32.053   12.869   13.463   14.428   13.463   14.428   0.0000   0.0000   32.053   12.869  ?   ?  0.000000 12.86893 
1 1 1    3   47    0 o   37.746   10.854   21.133   9.8931   41.508   12.764  -9.5240   15.657   53.589   10.764   22.801   10.861 30.78805 15.29162 
1 1 1    3   47    1 o   30.627   11.833   13.079   11.791   13.079   11.791   0.0000   0.0000   30.627   11.833  ?   ?  0.000000 11.83327 
1 1 1    3   47    2 o   17.894   8.6337 -11.8317   10.626 -11.8317   10.626   0.0000   0.0000   17.894   8.6337  ?   ?  0.000000 8.633731 
1 1 1    3   47    3 o   22.282   9.8195   1.2308   9.7663  -9.4717   12.108   21.160   16.522   20.052   9.5517   35.954   13.976 -15.90229 16.92796 
1 1 1    3   47    4 o   31.679   10.835   14.469   9.4615   18.166   11.459   6.5470   16.773   34.556   11.921   28.883   12.792 5.673195 17.48535 
1 1 1    3   47    5 o   31.668   11.172   14.498   10.097   24.115   12.681  -2.1596   16.690   39.025   12.517   25.728   11.919 13.29671 17.28385 
1 1 1    3   47    6 o   29.953   12.934   9.4966   16.218   0.0000   0.0000   9.4966   16.218  ?   ?    29.953   12.934 0.000000 12.93399 
1 1 1    3   47    7 o   20.729   9.2267  -0.1568   8.8354  -3.0012   10.958   5.1294   14.938   21.370   9.8123   27.555   12.144 -6.185654 15.61263 
1 1 1    3   47    8 o   23.388   9.8844   3.9011   9.1125  -1.1263   11.530   12.268   14.874   22.681   10.279   31.024   12.833 -8.342674 16.44226 
1 1 1    3   47    9 o   13.030   6.4189 -12.7687   6.8081  -7.9415   9.2780 -18.4000   10.021   17.787   8.4407   15.577   7.6950 2.210138 11.42182 
1 1 1    3   48    0 o   14.158   6.9212 -11.4936   7.4520 -12.0606   9.9323 -10.7633   11.272   16.899   8.2000   18.609   8.9571 -1.710056 12.14367 
1 1 1    3   48    1 o   30.590   11.395   13.844   10.696   14.367   13.586   12.993   17.345   31.126   12.491   31.007   13.383 0.1193333 18.30600 
1 1 1    3   48    2 o   24.495   10.875   2.7745   12.195   2.7745   12.195   0.0000   0.0000   24.495   10.875  ?   ?  0.000000 10.87503 
1 1 1    3   48    4 o   22.298   9.8132   1.6670   9.7225  -9.4638   12.341   19.879   15.786   20.098   9.5930   34.726   13.613 -14.62750 16.65385 
1 1 1    4  -46    0 o   22.349   9.9166  -0.4845   10.126   0.0000   0.0000  -0.4845   10.126  ?   ?    22.349   9.9166 0.000000 9.916595 
1 1 1    4  -46    1 o   32.792   10.513   14.605   8.9463   4.2993   12.918   24.103   12.402   27.008   11.602   40.688   12.275 -13.67979 16.89017 
1 1 1    4  -46    2 o   48.910   9.5762   31.925   10.353   34.378   13.843   28.811   15.596   48.529   12.399   43.178   13.884 5.351162 18.61461 
1 1 1    4  -46    3 o   32.591   10.517   14.486   8.9435   17.167   12.859   11.974   12.447   34.910   12.576   31.172   12.126 3.738165 17.47025 
1 1 1    4  -46    4 o   25.509   9.8691   7.0000   8.2098  -2.6584   12.121   15.186   11.159   23.050   10.483   33.204   11.742 -10.15378 15.74094 
1 1 1    4  -46    5 o   18.792   8.3364  -0.8616   7.1517  -5.8173   9.6359   5.2162   10.671   19.267   8.9704   25.830   10.792 -6.562248 14.03358 
1 1 1    4  -46    6 f   27.293   11.160   7.2305   11.079   7.2305   11.079   0.0000   0.0000   27.293   11.160  ?   ?  0.000000 11.15960 
1 1 1    4  -46    7 o   40.472   10.860   23.248   10.284   31.924   14.219   13.730   14.893   45.754   12.966   32.678   13.090 13.07642 18.42475 
1 1 1    4  -46    8 o   22.921   9.5640   3.6389   8.3635   8.7421   10.861  -3.7947   13.109   28.062   11.200   23.261   10.700 4.800259 15.48916 
1 1 1    4  -46    9 o   19.852   9.0611  -3.0358   9.1594   9.2802   13.261 -14.2704   12.666   29.407   12.136   19.479   9.4056 9.927240 15.35430 
1 1 1    4  -46   10 o   37.475   13.765   21.965   15.511   0.0000   0.0000   21.965   15.511  ?   ?    37.475   13.765 0.000000 13.76528 
1 1 1    4  -46   12 o   19.591   9.0365  -4.0569   9.4421   1.9008   13.602  -9.5975   13.117   25.685   11.439   21.105   10.021 4.580378 15.20811 
1 1 1    4  -46   13 o   34.350   11.602   17.389   10.843   30.165   15.555   5.3136   15.122   42.738   13.876   27.955   12.273 14.78280 18.52508 
1 1 1    4  -46   14 o   33.266   13.174   16.055   14.916   0.0000   0.0000   16.055   14.916  ?   ?    33.266   13.174 0.000000 13.17379 
1 1 1    4  -46   15 o   24.803   10.444   5.0556   10.114   10.690   14.707   0.0004   13.931   30.121   12.633   24.883   11.286 5.238207 16.94029 
1 1 1    4  -45    0 o   30.888   10.050   12.488   8.1563   14.454   11.148   10.223   11.965   33.088   11.733   30.224   11.851 2.863594 16.67670 
1 1 1    4  -45    1 o   35.325   12.350   17.119   12.318   0.0000   0.0000   17.119   12.318  ?   ?    35.325   12.350 0.000000 12.34970 
1 1 1    4  -45    2 o   81.425   11.461   90.412   20.802   0.0000   0.0000   90.412   20.802  ?   ?    81.425   11.461 0.000000 11.46077 
1 1 1    4  -45    3 f   31.488   10.233   13.099   8.4582   28.605   11.737  -3.6565   12.200   45.310   11.330   22.964   10.472 22.34644 15.42833 
1 1 1    4  -45    4 o   35.025   10.114   16.582   8.5721   15.109   11.738   18.264   12.548   33.615   12.027   36.141   12.474 -2.525974 17.32767 
1 1 1    4  -45    5 o   24.472   9.2068   6.4866   7.0178  -7.8521   10.566   17.804   9.3874   19.663   9.2318   36.036   10.634 -16.37351 14.08235 
1 1 1    4  -45    6 o   32.987   10.713   14.704   9.2706   12.337   11.986   18.229   14.626   31.523   11.993   36.112   13.349 -4.589050 17.94516 
1 1 1    4  -45    7 o   17.887   8.5047  -9.3411   9.5089  -9.3411   9.5089   0.0000   0.0000   17.887   8.5047  ?   ?  0.000000 8.504685 
1 1 1    4  -45    8 o   37.890   14.394   21.098   17.250   21.098   17.250   0.0000   0.0000   37.890   14.394  ?   ?  0.000000 14.39414 
1 1 1    4  -45    9 o   35.510   11.429   17.749   10.567   31.248   15.179   5.0538   14.719   45.172   13.570   28.419   12.297 16.75275 18.31247 
1 1 1    4  -45   10 o   34.577   13.347   16.443   14.992   16.443   14.992   0.0000   0.0000   34.577   13.347  ?   ?  0.000000 13.34724 
1 1 1    4  -45   11 o   26.794   10.744   7.3452   10.043  -1.8425   14.555   15.695   13.876   25.224   11.478   33.787   12.892 -8.562992 17.26107 
1 1 1    4  -45   12 o   48.361   14.013   37.173   16.430   0.0000   0.0000   37.173   16.430  ?   ?    48.361   14.013 0.000000 14.01252 
1 1 1    4  -45   13 o   37.969   13.749   22.466   15.393   0.0000   0.0000   22.466   15.393  ?   ?    37.969   13.749 0.000000 13.74851 
1 1 1    4  -45   14 o   25.795   10.613   6.2044   10.101   4.7174   14.660   7.5485   13.938   27.659   12.115   28.642   12.170 -0.9825573 17.17196 
1 1 1    4  -45   15 o   23.389   10.100   2.6807   9.8917   16.162   14.210  -9.9933   13.778   33.458   12.973   21.530   10.237 11.92852 16.52558 
1 1 1    4  -45   16 o   18.994   8.8792  -5.7242   9.5967  -8.6221   14.320  -3.3618   12.930   22.289   10.551   22.957   10.584 -0.6678543 14.94423 
1 1 1    4  -45   17 o   40.947   11.557   25.250   11.320   28.475   16.390   22.308   15.653   40.804   14.247   36.952   13.781 3.852722 19.82164 
1 1 1    4  -45   18 o   24.489   11.231  -1.4587   14.294  -1.4587   14.294   0.0000   0.0000   24.489   11.231  ?   ?  0.000000 11.23077 
1 1 1    4  -45   19 o   25.290   11.540  -0.0000   14.842  -0.0000   14.842   0.0000   0.0000   25.290   11.540  ?   ?  0.000000 11.53964 
1 1 1    4  -44    0 o   36.441   9.9861   17.530   8.5883   21.200   11.785   13.373   12.542   39.320   11.988   33.124   12.340 6.195152 17.20376 
1 1 1    4  -44    1 o   65.958   7.6376   53.712   11.335   47.037   15.765   60.858   16.310   58.646   12.127   67.973   10.830 -9.326527 16.25876 
1 1 1    4  -44    2 o   17.118   8.1553  -9.7516   8.8335   0.0000   0.0000  -9.7516   8.8335  ?   ?    17.118   8.1553 0.000000 8.155254 
1 1 1    4  -44    4 o   49.857   8.3856   31.421   9.2443   12.191   13.710   47.454   12.518   32.731   12.728   60.925   9.2536 -28.19400 15.73663 
1 1 1    4  -44    5 o   18.754   8.3178  -1.3324   7.1165   4.6742   9.8427  -7.9122   10.302   25.500   10.483   19.562   9.1625 5.937637 13.92259 
1 1 1    4  -44    6 o   37.522   11.118   19.051   10.244   16.743   14.974   21.083   14.045   35.970   13.466   38.907   13.204 -2.937393 18.85924 
1 1 1    4  -44    7 o   39.952   11.094   21.738   10.522   42.487   15.023   1.7616   14.740   55.392   12.164   27.630   12.124 27.76206 17.17435 
1 1 1    4  -44    8 o   30.068   12.532   7.4405   14.335   7.4405   14.335   0.0000   0.0000   30.068   12.532  ?   ?  0.000000 12.53159 
1 1 1    4  -44    9 o   26.745   11.710   1.7668   13.682   1.7668   13.682   0.0000   0.0000   26.745   11.710  ?   ?  0.000000 11.70961 
1 1 1    4  -44   10 o   16.664   7.9943 -10.6815   8.8108 -12.4793   13.427  -9.3220   11.676   21.154   10.072   20.421   9.6239 0.7332935 13.93038 
1 1 1    4  -44   11 o   45.389   11.078   28.384   11.423   26.526   16.930   29.937   15.478   41.939   14.489   44.763   13.756 -2.824093 19.97851 
1 1 1    4  -44   12 o   19.865   9.4575 -11.2525   11.837   0.0000   0.0000 -11.2525   11.837  ?   ?    19.865   9.4575 0.000000 9.457529 
1 1 1    4  -44   13 o   28.773   12.090   6.8053   13.507   0.0000   0.0000   6.8053   13.507  ?   ?    28.773   12.090 0.000000 12.08994 
1 1 1    4  -44   14 o   21.380   9.5877  -1.5089   9.7306 -10.1436   14.820   5.0348   12.901   22.791   10.772   27.317   11.661 -4.525442 15.87460 
1 1 1    4  -44   15 o   20.960   9.7517  -6.0429   11.358  -6.0429   11.358   0.0000   0.0000   20.960   9.7517  ?   ?  0.000000 9.751733 
1 1 1    4  -44   16 o   21.549   9.3720   1.1011   8.6404  -9.3725   14.396   6.9984   10.802   22.451   10.613   26.893   11.010 -4.441820 15.29247 
1 1 1    4  -44   17 o   23.054   10.024   1.9162   9.8767  -2.8343   14.880   5.6576   13.205   24.829   11.413   27.349   11.739 -2.520472 16.37233 
1 1 1    4  -44   18 o   30.671   11.364   12.813   10.610   4.7614   15.440   20.017   14.605   27.967   12.335   36.000   13.334 -8.033020 18.16418 
1 1 1    4  -44   19 o   32.961   13.416   15.358   15.922   15.358   15.922   0.0000   0.0000   32.961   13.416  ?   ?  0.000000 13.41562 
1 1 1    4  -44   20 o   30.982   13.011   12.093   15.631   12.093   15.631   0.0000   0.0000   30.982   13.011  ?   ?  0.000000 13.01120 
1 1 1    4  -43    0 o   26.219   10.078   6.6863   8.5219   8.5543   10.274   2.5675   15.256   28.873   11.074   28.880   12.507 -0.6357193E-02 16.70570 
1 1 1    4  -43    1 o   37.726   11.176   18.808   10.352   19.712   13.447   17.493   16.219   38.489   12.919   37.445   14.016 1.044662 19.06163 
1 1 1    4  -43    2 o   39.030   9.3116   19.621   8.2147   15.576   12.346   22.835   11.004   35.088   12.356   41.354   11.292 -6.266129 16.73876 
1 1 1    4  -43    3 o   39.734   11.538   21.139   11.128   0.0000   0.0000   21.139   11.128  ?   ?    39.734   11.538 0.000000 11.53795 
1 1 1    4  -43    4 o   40.977   12.317   22.839   12.503   0.0000   0.0000   22.839   12.503  ?   ?    40.977   12.317 0.000000 12.31699 
1 1 1    4  -43    5 o   34.469   10.403   15.473   8.9056   10.339   11.609   22.815   13.883   30.822   11.784   40.760   13.099 -9.938248 17.61944 
1 1 1    4  -43    6 o   22.834   9.8375   0.9415   9.3403  -2.9256   14.312   3.8106   12.328   25.633   11.550   27.156   11.488 -1.522541 16.29017 
1 1 1    4  -43    7 o   27.824   10.888   7.5155   10.082   24.067   15.331  -5.0987   13.384   41.494   13.792   23.926   10.933 17.56797 17.59971 
1 1 1    4  -43    8 o   28.506   12.498   1.7057   15.634   1.7057   15.634   0.0000   0.0000   28.506   12.498  ?   ?  0.000000 12.49773 
1 1 1    4  -43    9 o   54.738   15.797   45.636   20.920   45.636   20.920   0.0000   0.0000   54.738   15.797  ?   ?  0.000000 15.79747 
1 1 1    4  -43   11 o   64.885   9.0498   53.552   13.096   24.560   19.895   75.715   17.395   41.428   15.520   76.360   10.191 -34.93207 18.56672 
1 1 1    4  -43   12 o   40.576   11.567   22.643   11.283   15.488   17.322   27.915   14.870   35.801   14.191   43.970   13.477 -8.169395 19.57070 
1 1 1    4  -43   13 f   33.887   13.005   14.080   14.174   0.0000   0.0000   14.080   14.174  ?   ?    33.887   13.005 0.000000 13.00499 
1 1 1    4  -43   14 o   55.190   13.268   43.973   16.579   0.0000   0.0000   43.973   16.579  ?   ?    55.190   13.268 0.000000 13.26792 
1 1 1    4  -43   15 o   30.741   12.554   9.4215   13.998   0.0000   0.0000   9.4215   13.998  ?   ?    30.741   12.554 0.000000 12.55363 
1 1 1    4  -43   16 o   45.611   11.584   29.257   12.134   33.908   18.651   25.845   15.976   46.198   15.207   41.407   14.082 4.790897 20.72573 
1 1 1    4  -43   17 o   22.755   9.9065   1.0824   9.6738   5.5455   13.817  -3.2093   13.549   28.248   12.063   24.173   11.028 4.075144 16.34441 
1 1 1    4  -43   18 o   22.726   9.7759   1.9686   9.1964   6.0587   16.134   0.0000   11.193   29.560   12.832   23.448   10.414 6.112251 16.52590 
1 1 1    4  -43   19 o   34.931   11.745   17.561   11.113 -11.2796   16.724   40.367   14.871   23.709   11.274   52.013   12.605 -28.30366 16.91182 
1 1 1    4  -43   20 o   31.206   13.166   10.901   16.124   10.901   16.124   0.0000   0.0000   31.206   13.166  ?   ?  0.000000 13.16612 
1 1 1    4  -43   21 o   22.383   10.545  -7.6464   13.996  -7.6464   13.996   0.0000   0.0000   22.383   10.545  ?   ?  0.000000 10.54495 
1 1 1    4  -43   22 o   32.398   13.427   14.457   16.327   14.457   16.327   0.0000   0.0000   32.398   13.427  ?   ?  0.000000 13.42737 
1 1 1    4  -42    1 o   38.463   10.134   19.111   9.0586   0.7659   13.528   34.022   12.197   26.916   11.717   51.237   10.728 -24.32071 15.88634 
1 1 1    4  -42    2 o   67.865   7.5813   55.983   11.593   43.456   16.602   67.904   16.196   56.645   13.053   73.456   9.8675 -16.81065 16.36341 
1 1 1    4  -42    3 o   55.759   8.3909   38.480   10.393   26.715   15.542   47.998   13.979   44.196   13.818   61.332   10.308 -17.13649 17.23901 
1 1 1    4  -42    4 o   79.911   11.108   82.072   19.799   0.0000   0.0000   82.072   19.799  ?   ?    79.911   11.108 0.000000 11.10762 
1 1 1    4  -42    6 o   43.970   12.308   26.020   12.895   26.020   12.895   0.0000   0.0000   43.970   12.308  ?   ?  0.000000 12.30842 
1 1 1    4  -42    7 o   87.822   7.1306   93.018   14.232   86.696   18.702  101.719   21.939   82.797   10.059   88.984   10.988 -6.186424 14.89719 
1 1 1    4  -42    8 o   67.712   9.0997   57.356   13.768   57.288   21.646   57.403   17.842   63.279   15.128   65.587   12.319 -2.307930 19.50876 
1 1 1    4  -42    9 o   47.590   14.448   32.191   17.142   0.0000   0.0000   32.191   17.142  ?   ?    47.590   14.448 0.000000 14.44774 
1 1 1    4  -42   10 o   36.117   11.609   17.087   10.903   23.289   17.160   12.888   14.120   41.277   14.565   33.790   12.977 7.487579 19.50707 
1 1 1    4  -42   11 o   38.319   14.385   18.812   17.112   18.812   17.112   0.0000   0.0000   38.319   14.385  ?   ?  0.000000 14.38525 
1 1 1    4  -42   12 o   75.996   12.975   78.986   21.794   78.986   21.794   0.0000   0.0000   75.996   12.975  ?   ?  0.000000 12.97530 
1 1 1    4  -42   13 o   73.662   8.5650   67.842   14.194   72.757   21.476   64.030   18.914   72.239   13.464   68.515   12.502 3.723732 18.37347 
1 1 1    4  -42   14 o   24.944   10.352   3.9242   9.7232   9.6738   14.096  -1.2940   13.429   31.414   12.682   25.401   11.336 6.013138 17.01018 
1 1 1    4  -42   15 f   55.291   13.605   44.026   17.125   0.0000   0.0000   44.026   17.125  ?   ?    55.291   13.605 0.000000 13.60488 
1 1 1    4  -42   16 o   46.148   13.822   31.300   15.766   0.0000   0.0000   31.300   15.766  ?   ?    46.148   13.822 0.000000 13.82232 
1 1 1    4  -42   17 o   30.573   11.533   11.062   11.028   19.431   17.318   5.3528   14.304   37.737   14.402   28.871   12.300 8.865133 18.93929 
1 1 1    4  -42   18 o   28.201   11.280   7.8449   11.044   13.223   17.189   4.0640   14.412   34.106   13.917   28.201   12.185 5.905678 18.49780 
1 1 1    4  -42   19 o   78.915   8.4876   79.171   15.114   85.567   22.701   74.078   20.256   76.964   13.350   72.231   12.696 4.732529 18.42297 
1 1 1    4  -42   20 o   31.700   11.834   12.928   11.546   24.600   18.186   5.0462   14.945   39.973   14.865   28.635   12.391 11.33805 19.35177 
1 1 1    4  -42   21 o   14.904   7.3873 -19.5754   9.5195 -31.8433   14.714 -10.7447   12.484   17.790   8.8773   20.464   9.7340 -2.674330 13.17416 
1 1 1    4  -42   22 o   31.123   12.607   11.811   13.981   11.811   13.981   0.0000   0.0000   31.123   12.607  ?   ?  0.000000 12.60671 
1 1 1    4  -42   23 o   50.445   13.788   40.989   16.397   40.989   16.397   0.0000   0.0000   50.445   13.788  ?   ?  0.000000 13.78775 
1 1 1    4  -41    0 o   82.013   7.2509   80.567   13.492   69.224   19.664   90.657   18.546   73.242   12.136   85.698   9.6053 -12.45573 15.47753 
1 1 1    4  -41    1 o   48.246   12.728   30.837   14.278   30.837   14.278   0.0000   0.0000   48.246   12.728  ?   ?  0.000000 12.72775 
1 1 1    4  -41    2 o   36.749   10.525   17.188   9.3201   15.440   14.640   18.380   12.086   36.484   13.378   38.020   12.222 -1.536747 18.12024 
1 1 1    4  -41    3 o   31.067   10.130   11.702   8.2845   8.7725   10.720   16.047   13.053   29.774   11.339   36.366   12.713 -6.592388 17.03477 
1 1 1    4  -41    4 o   90.915   6.9398   98.540   14.355   96.142   19.526  101.360   21.175   88.131   9.8321   90.098   10.445 -1.967155 14.34471 
1 1 1    4  -41    5 o   78.569   10.118   76.965   17.801   76.965   17.801   0.0000   0.0000   78.569   10.118  ?   ?  0.000000 10.11778 
1 1 1    4  -41    6 o   77.592   11.180   76.442   19.313   0.0000   0.0000   76.442   19.313  ?   ?    77.592   11.180 0.000000 11.17954 
1 1 1    4  -41    7 o   27.685   10.183   8.0791   8.4935   0.7995   11.157   18.114   13.099   24.957   10.752   37.873   12.752 -12.91592 16.67943 
1 1 1    4  -41    8 o   46.896   13.618   29.726   15.503   0.0000   0.0000   29.726   15.503  ?   ?    46.896   13.618 0.000000 13.61842 
1 1 1    4  -41    9 o   51.804   10.505   34.390   12.048   39.997   18.606   30.342   15.809   53.639   14.698   47.223   13.764 6.415707 20.13633 
1 1 1    4  -41   10 o   24.292   10.352   1.5685   10.137   7.0098   16.090  -2.0123   13.052   31.975   13.298   25.288   11.237 6.687769 17.40997 
1 1 1    4  -41   11 o   49.384   11.096   31.845   12.254   30.408   18.869   32.892   16.115   46.637   15.293   48.875   13.788 -2.238396 20.59070 
1 1 1    4  -41   12 o   76.308   13.245   78.257   22.330   78.257   22.330   0.0000   0.0000   76.308   13.245  ?   ?  0.000000 13.24506 
1 1 1    4  -41   13 f   33.214   13.650   9.3482   16.684   9.3482   16.684   0.0000   0.0000   33.214   13.650  ?   ?  0.000000 13.65027 
1 1 1    4  -41   14 o   65.367   9.2655   53.770   13.496   52.347   20.462   54.865   17.955   60.463   14.868   63.658   12.748 -3.194519 19.58505 
1 1 1    4  -41   15 o   27.982   11.170   6.9195   10.806   9.0982   17.233   5.5076   13.872   33.089   13.761   29.263   12.271 3.825203 18.43792 
1 1 1    4  -41   16 o   56.225   9.7343   40.686   12.093   22.747   17.074   58.742   17.129   40.584   14.507   66.316   11.695 -25.73206 18.63379 
1 1 1    4  -41   17 o   47.647   14.063   32.996   16.415   0.0000   0.0000   32.996   16.415  ?   ?    47.647   14.063 0.000000 14.06264 
1 1 1    4  -41   18 o   36.884   11.945   18.495   11.530   24.077   17.867   14.512   15.093   40.974   14.816   34.592   13.382 6.381912 19.96444 
1 1 1    4  -41   19 o   34.388   11.549   15.791   10.745   4.9512   15.366   26.166   15.032   29.399   12.641   42.399   13.631 -12.99986 18.59023 
1 1 1    4  -41   20 o   36.338   12.061   18.216   11.726   25.445   18.151   13.037   15.361   41.286   14.932   33.443   13.328 7.842461 20.01544 
1 1 1    4  -41   21 o   33.928   11.819   15.489   11.276   5.9629   17.797   21.879   14.575   30.901   13.445   38.883   13.443 -7.982092 19.01251 
1 1 1    4  -41   22 f   17.502   8.2178  -6.7430   8.3754   20.835   17.621 -14.7915   9.5194   37.933   14.515   16.188   7.8938 21.74524 16.52241 
1 1 1    4  -41   23 o   28.690   12.831   2.3367   17.303   2.3367   17.303   0.0000   0.0000   28.690   12.831  ?   ?  0.000000 12.83131 
1 1 1    4  -41   24 o   68.930   14.606   75.004   22.361   75.004   22.361   0.0000   0.0000   68.930   14.606  ?   ?  0.000000 14.60559 
1 1 1    4  -40    0 o   30.221   10.266   10.563   8.4905   11.711   13.671   9.8416   10.833   33.902   12.829   30.907   11.477 2.994572 17.21342 
1 1 1    4  -40    1 o   42.911   8.7613   22.766   8.3267   12.603   11.059   36.069   12.653   33.234   11.695   53.536   10.684 -20.30130 15.84073 
1 1 1    4  -40    2 o   38.168   11.828   18.255   11.415   18.255   11.415   0.0000   0.0000   38.168   11.828  ?   ?  0.000000 11.82773 
1 1 1    4  -40    3 o   18.033   8.3958  -7.0295   8.4426  -7.0295   8.4426   0.0000   0.0000   18.033   8.3958  ?   ?  0.000000 8.395844 
1 1 1    4  -40    4 o   60.547   10.408   45.711   13.926   45.711   13.926   0.0000   0.0000   60.547   10.408  ?   ?  0.000000 10.40812 
1 1 1    4  -40    5 o   58.095   8.5030   41.077   10.989   31.860   13.847   56.759   18.061   49.638   12.245   66.635   12.276 -16.99790 17.33913 
1 1 1    4  -40    6 o   28.350   10.268   8.5214   8.5858  -2.6871   11.168   24.717   13.425   23.387   10.394   43.720   12.666 -20.33326 16.38484 
1 1 1    4  -40    7 o   88.017   10.512   95.873   20.792   0.0000   0.0000   95.873   20.792  ?   ?    88.017   10.512 0.000000 10.51222 
1 1 1    4  -40    8 o   75.455   11.320   71.661   18.978   0.0000   0.0000   71.661   18.978  ?   ?    75.455   11.320 0.000000 11.32030 
1 1 1    4  -40    9 f   75.748   7.2554   68.556   12.445   63.919   16.568   74.559   18.853   71.634   10.392   77.121   10.973 -5.486626 15.11283 
1 1 1    4  -40   10 o   33.164   12.012   12.337   11.750   14.448   17.286   10.524   16.020   37.146   14.334   34.267   13.626 2.879337 19.77741 
1 1 1    4  -40   11 o  167.247   7.1710  332.537   27.430  327.347   39.636  337.307   38.000  162.420   10.705  165.619   10.056 -3.198441 14.68733 
1 1 1    4  -40   12 o   46.411   11.394   27.944   12.032   15.987   18.831   36.193   15.641   38.457   14.928   52.124   13.105 -13.66687 19.86441 
1 1 1    4  -40   13 o   50.454   12.593   33.781   14.519   0.0000   0.0000   33.781   14.519  ?   ?    50.454   12.593 0.000000 12.59342 
1 1 1    4  -40   14 o   61.877   14.880   53.149   20.848   53.149   20.848   0.0000   0.0000   61.877   14.880  ?   ?  0.000000 14.88049 
1 1 1    4  -40   15 o   71.315   8.7567   62.757   14.016   73.144   21.268   54.783   18.635   74.161   12.982   63.839   13.171 10.32233 18.49348 
1 1 1    4  -40   16 o   39.849   14.849   20.074   18.164   20.074   18.164   0.0000   0.0000   39.849   14.849  ?   ?  0.000000 14.84889 
1 1 1    4  -40   17 o   41.366   11.942   22.956   11.953   23.299   18.649   22.716   15.573   41.629   15.124   40.968   13.903 0.6616096 20.54392 
1 1 1    4  -40   18 o   64.894   12.974   57.567   18.626   0.0000   0.0000   57.567   18.626  ?   ?    64.894   12.974 0.000000 12.97397 
1 1 1    4  -40   19 o   36.169   13.542   16.430   15.145   0.0000   0.0000   16.430   15.145  ?   ?    36.169   13.542 0.000000 13.54244 
1 1 1    4  -40   20 o   69.538   9.0038   61.262   14.017   54.245   21.264   66.653   18.639   60.074   15.377   70.131   12.026 -10.05655 19.52154 
1 1 1    4  -40   21 o   34.170   11.113   15.523   9.9738   46.256   18.597   3.1137   11.817   55.835   14.427   26.074   11.146 29.76056 18.23082 
1 1 1    4  -40   22 o   35.747   11.127   17.391   10.090   41.729   18.888   7.6721   11.936   52.030   15.009   28.681   11.637 23.34905 18.99161 
1 1 1    4  -40   23 o   20.763   8.9741   0.7284   7.8218   20.614   17.665  -4.1215   8.7236   38.168   14.550   19.155   8.7804 19.01283 16.99419 
1 1 1    4  -40   24 o   54.809   12.393   43.025   15.205   43.025   15.205   0.0000   0.0000   54.809   12.393  ?   ?  0.000000 12.39340 
1 1 1    4  -40   25 o   30.567   11.967   11.213   12.184   11.213   12.184   0.0000   0.0000   30.567   11.967  ?   ?  0.000000 11.96676 
1 1 1    4  -39    0 o   75.450   7.1185   67.396   12.167   62.516   16.357   73.441   18.205   71.432   10.285   77.403   10.533 -5.971344 14.72112 
1 1 1    4  -39    1 o   54.407   7.7569   35.543   9.4011   34.518   12.581   36.838   14.147   52.578   10.799   54.006   11.761 -1.427742 15.96698 
1 1 1    4  -39    2 o   57.540   7.5883   39.607   9.7658   27.234   13.189   54.623   14.530   46.268   12.246   66.919   9.7584 -20.65033 15.65820 
1 1 1    4  -39    3 o   68.328   9.8679   56.983   15.010   56.983   15.010   0.0000   0.0000   68.328   9.8679  ?   ?  0.000000 9.867905 
1 1 1    4  -39    4 o   45.845   11.284   26.511   11.778   26.511   11.778   0.0000   0.0000   45.845   11.284  ?   ?  0.000000 11.28416 
1 1 1    4  -39    5 o   52.792   8.0056   33.605   9.3850   26.854   13.582   39.774   12.983   45.888   12.552   56.680   10.374 -10.79287 16.28372 
1 1 1    4  -39    7 o   37.315   10.133   17.346   8.8896   8.2940   11.309   31.982   14.381   30.247   11.614   49.948   12.571 -19.70076 17.11472 
1 1 1    4  -39    8 o   79.592   10.913   78.193   19.388   0.0000   0.0000   78.193   19.388  ?   ?    79.592   10.913 0.000000 10.91268 
1 1 1    4  -39    9 f   43.971   13.611   24.680   15.121   0.0000   0.0000   24.680   15.121  ?   ?    43.971   13.611 0.000000 13.61098 
1 1 1    4  -39   10 o   70.692   7.7077   59.766   12.289   57.381   16.575   62.679   18.313   67.828   11.039   70.604   11.725 -2.776459 16.10402 
1 1 1    4  -39   11 o   52.404   8.7823   33.617   10.177   35.921   13.127   30.145   16.114   53.303   11.104   47.989   13.869 5.314110 17.76628 
1 1 1    4  -39   12 o   47.021   11.293   28.225   12.020   21.153   18.718   33.188   15.680   41.974   15.166   50.304   13.370 -8.330017 20.21783 
1 1 1    4  -39   13 o  155.716   7.1074  287.160   25.305  293.335   36.697  281.562   34.940  154.583   10.416  151.735   10.102 2.847961 14.51049 
1 1 1    4  -39   14 o   71.405   8.3758   61.823   13.450   67.706   21.653   58.127   17.163   71.777   13.658   67.659   11.475 4.117729 17.83878 
1 1 1    4  -39   15 o   80.840   12.988   84.926   23.254   84.926   23.254   0.0000   0.0000   80.840   12.988  ?   ?  0.000000 12.98775 
1 1 1    4  -39   16 o   31.971   13.603   4.5830   17.455   4.5830   17.455   0.0000   0.0000   31.971   13.603  ?   ?  0.000000 13.60285 
1 1 1    4  -39   17 o   76.623   8.5975   71.854   14.842   82.583   22.438   63.508   19.789   79.408   12.758   69.348   12.923 10.05914 18.15977 
1 1 1    4  -39   18 o   33.144   11.477   13.321   10.625   23.421   15.065   3.3244   14.987   41.896   13.660   29.375   12.555 12.52096 18.55307 
1 1 1    4  -39   19 o   23.775   10.900  -6.3238   13.450   0.0000   0.0000  -6.3238   13.450  ?   ?    23.775   10.900 0.000000 10.89987 
1 1 1    4  -39   20 o   61.104   10.607   48.338   14.319   0.0000   0.0000   48.338   14.319  ?   ?    61.104   10.607 0.000000 10.60678 
1 1 1    4  -39   21 o   41.199   10.932   22.624   10.494   45.272   18.939   12.590   12.606   55.943   14.611   32.853   12.344 23.08950 19.12735 
1 1 1    4  -39   22 o   26.541   10.015   7.4658   8.3172   15.102   14.836   3.9658   10.044   35.080   13.344   25.271   10.508 9.808460 16.98419 
1 1 1    4  -39   23 o   66.431   7.1910   54.222   10.777   54.311   15.131   54.130   15.353   64.060   10.679   63.787   10.890 0.2738342 15.25222 
1 1 1    4  -39   24 o   29.230   9.8245   10.828   7.7757  -6.3499   11.784   24.074   10.348   21.617   10.015   42.067   10.706 -20.44980 14.65956 
1 1 1    4  -39   25 o   33.493   12.334   14.666   12.466   14.666   12.466   0.0000   0.0000   33.493   12.334  ?   ?  0.000000 12.33422 
1 1 1    4  -39   26 o   24.666   10.658   2.3153   11.029   2.3153   11.029   0.0000   0.0000   24.666   10.658  ?   ?  0.000000 10.65843 
1 1 1    4  -39   27 o   35.783   11.756   18.247   11.149   18.247   11.149   0.0000   0.0000   35.783   11.756  ?   ?  0.000000 11.75640 
1 1 1    4  -38    0 o   39.049   9.7809   18.816   8.7360   14.609   11.341   24.955   13.700   35.467   11.864   44.627   12.754 -9.160507 17.41915 
1 1 1    4  -38    1 o   43.211   8.8205   22.786   8.4416   33.386   10.688   5.2076   13.763   52.417   9.2317   30.452   12.443 21.96468 15.49382 
1 1 1    4  -38    2 o   53.475   10.620   35.259   12.559   35.259   12.559   0.0000   0.0000   53.475   10.620  ?   ?  0.000000 10.61961 
1 1 1    4  -38    3 o   84.390   6.4388   83.383   12.362   94.462   17.700   72.832   17.273   89.081   8.7817   77.705   9.9229 11.37601 13.25077 
1 1 1    4  -38    5 o   30.100   11.115   8.9231   10.134   8.9231   10.134   0.0000   0.0000   30.100   11.115  ?   ?  0.000000 11.11457 
1 1 1    4  -38    6 o  160.206   6.6727  299.844   24.453  311.339   35.093  288.996   34.091  161.702   9.5089  155.720   9.5965 5.982300 13.50973 
1 1 1    4  -38    7 o  124.256   6.3753  180.311   18.100  182.746   25.905  177.989   25.299  123.877   9.1876  122.295   9.0888 1.582062 12.92354 
1 1 1    4  -38    8 o   30.653   10.108   10.851   8.2391   17.057   10.213  -0.7166   13.944   37.301   11.113   27.465   11.926 9.835602 16.30125 
1 1 1    4  -38    9 o  119.824   9.8321  172.299   26.770   0.0000   0.0000  172.299   26.770  ?   ?   119.824   9.8321 0.000000 9.832088 
1 1 1    4  -38   10 o  197.708   10.431  470.471   47.110   0.0000   0.0000  470.471   47.110  ?   ?   197.708   10.431 0.000000 10.43099 
1 1 1    4  -38   11 o  100.173   6.8431  117.973   15.620  108.371   21.144  129.510   23.176   94.713   9.8835  103.620   9.8761 -8.906754 13.97209 
1 1 1    4  -38   12 o   88.867   7.0739   93.217   14.292   75.419   19.196  115.355   21.409   78.264   11.003   97.748   9.6811 -19.48373 14.65539 
1 1 1    4  -38   13 o   53.167   15.396   37.356   19.840   37.356   19.840   0.0000   0.0000   53.167   15.396  ?   ?  0.000000 15.39628 
1 1 1    4  -38   14 o   96.941   7.3419  111.376   16.195  121.693   25.248  104.164   21.109   99.217   11.302   92.380   10.134 6.837883 15.17972 
1 1 1    4  -38   15 o   85.924   7.6567   88.043   14.924   72.391   21.289  103.168   20.928   75.299   12.790   91.801   10.112 -16.50172 16.30400 
1 1 1    4  -38   16 o   93.191   11.994  109.397   25.031  109.397   25.031   0.0000   0.0000   93.191   11.994  ?   ?  0.000000 11.99431 
1 1 1    4  -38   17 o   35.420   14.353   10.280   18.131   10.280   18.131   0.0000   0.0000   35.420   14.353  ?   ?  0.000000 14.35285 
1 1 1    4  -38   18 o   28.531   11.382   6.4337   11.214   12.890   17.605   2.0251   14.548   36.345   14.337   28.727   12.325 7.617838 18.90688 
1 1 1    4  -38   19 o   43.464   10.314   24.174   10.121   23.964   19.171   24.255   11.917   43.094   15.376   43.099   11.744 -0.4951477E-02 19.34749 
1 1 1    4  -38   20 o   45.023   9.6980   25.762   9.7136   9.7822   18.642   31.717   11.381   34.902   14.395   49.798   10.309 -14.89643 17.70583 
1 1 1    4  -38   21 o   75.030   9.8525   70.765   16.538   0.0000   0.0000   70.765   16.538  ?   ?    75.030   9.8525 0.000000 9.852486 
1 1 1    4  -38   22 o   43.104   8.8807   23.559   8.4831   26.090   13.598   21.946   10.854   43.733   12.770   40.682   11.257 3.050697 17.02365 
1 1 1    4  -38   23 o   42.628   9.1979   23.328   8.7243   4.8363   13.110   38.025   11.688   28.350   11.912   54.430   9.7238 -26.08004 15.37646 
1 1 1    4  -38   24 o   63.808   7.1977   49.856   10.345   45.341   14.446   54.609   14.822   58.301   11.216   64.770   10.329 -6.468430 15.24718 
1 1 1    4  -38   25 o   51.794   12.593   37.752   14.806   37.752   14.806   0.0000   0.0000   51.794   12.593  ?   ?  0.000000 12.59322 
1 1 1    4  -38   26 o   26.973   9.3189   8.8883   7.0038   0.9087   11.746   13.290   8.7243   24.738   10.840   31.825   10.396 -7.086838 15.01946 
1 1 1    4  -38   27 o   58.301   11.096   46.393   14.289   46.393   14.289   0.0000   0.0000   58.301   11.096  ?   ?  0.000000 11.09619 
1 1 1    4  -38   28 o   28.389   11.545   7.8935   11.779   7.8935   11.779   0.0000   0.0000   28.389   11.545  ?   ?  0.000000 11.54478 
1 1 1    4  -37    0 o   97.339   9.7784  112.865   21.525   0.0000   0.0000  112.865   21.525  ?   ?    97.339   9.7784 0.000000 9.778415 
1 1 1    4  -37    1 o   48.508   11.129   29.040   12.112   29.040   12.112   0.0000   0.0000   48.508   11.129  ?   ?  0.000000 11.12865 
1 1 1    4  -37    2 o   62.363   7.3274   45.892   10.276   43.088   14.041   49.125   15.079   59.472   10.692   63.586   10.726 -4.113850 15.14450 
1 1 1    4  -37    3 o   58.067   10.254   40.936   13.150   0.0000   0.0000   40.936   13.150  ?   ?    58.067   10.254 0.000000 10.25360 
1 1 1    4  -37    4 o   53.565   7.7502   34.132   9.2406   42.678   12.962   25.301   13.177   59.435   9.8587   45.203   12.362 14.23213 15.81196 
1 1 1    4  -37    5 o   28.528   9.5528   9.0909   7.3522   10.042   10.301   8.1035   10.497   31.285   11.258   29.881   11.256 1.404140 15.91969 
1 1 1    4  -37    6 o  159.996   9.5426  302.601   34.841  302.601   34.841   0.0000   0.0000  159.996   9.5426  ?   ?  0.000000 9.542562 
1 1 1    4  -37    7 o   50.934   7.8187   30.961   8.8381   35.219   12.839   27.127   12.185   53.575   10.827   46.800   11.452 6.774639 15.75962 
1 1 1    4  -37    8 o  189.456   6.9380  418.334   30.082  432.476   42.910  404.667   42.185  191.061   9.8299  184.697   10.000 6.364899 14.02269 
1 1 1    4  -37    9 o  129.935   6.6814  196.891   19.835  175.930   27.363  220.102   28.794  121.554   9.9053  136.347   9.2671 -14.79246 13.56447 
1 1 1    4  -37   10 o   96.052   6.8545  107.990   14.994  110.502   20.250  104.940   22.309   96.352   9.2826   93.350   10.613 3.001999 14.09958 
1 1 1    4  -37   11 o   58.379   13.375   43.068   17.515   0.0000   0.0000   43.068   17.515  ?   ?    58.379   13.375 0.000000 13.37539 
1 1 1    4  -37   12 o  124.878   6.7546  182.370   19.265  151.843   26.416  217.050   28.156  112.388   10.370  135.184   9.1391 -22.79615 13.82234 
1 1 1    4  -37   13 o  101.807   6.9629  121.661   16.153   97.332   21.832  151.088   24.010   89.480   10.865  112.469   9.3983 -22.98905 14.36605 
1 1 1    4  -37   14 f   45.668   11.127   26.109   11.541   32.570   19.619   22.690   14.271   50.347   15.490   42.711   13.223 7.636208 20.36638 
1 1 1    4  -37   15 o   52.439   11.096   34.376   12.923   33.346   20.135   35.098   16.851   50.730   15.707   52.160   13.858 -1.430626 20.94675 
1 1 1    4  -37   16 o  171.007   7.0812  343.853   27.700  317.118   39.396  369.992   38.955  161.634   10.692  175.470   9.7221 -13.83665 14.45135 
1 1 1    4  -37   17 o   37.842   14.881   13.250   18.911   13.250   18.911   0.0000   0.0000   37.842   14.881  ?   ?  0.000000 14.88063 
1 1 1    4  -37   18 o   44.062   15.594   23.964   19.682   23.964   19.682   0.0000   0.0000   44.062   15.594  ?   ?  0.000000 15.59365 
1 1 1    4  -37   19 o   28.945   10.822   8.3727   9.6648   36.158   18.803  -1.6036   11.267   51.856   14.980   24.019   10.567 27.83755 18.33249 
1 1 1    4  -37   20 o   95.672   7.2767  109.125   15.840  132.175   25.406   94.467   20.259  102.973   10.929   87.299   10.323 15.67467 15.03352 
1 1 1    4  -37   21 o   40.367   8.4470   20.275   7.5652   7.9887   11.319   30.196   10.171   29.616   11.552   49.116   9.3750 -19.50018 14.87715 
1 1 1    4  -37   22 o   53.703   11.333   37.404   13.513   0.0000   0.0000   37.404   13.513  ?   ?    53.703   11.333 0.000000 11.33282 
1 1 1    4  -37   23 o   16.113   7.4307  -4.4000   6.3794 -22.3873   10.414   6.4059   8.0713   15.689   7.7675   25.796   9.8349 -10.10661 12.53235 
1 1 1    4  -37   24 o   32.927   12.165   12.630   12.144   12.630   12.144   0.0000   0.0000   32.927   12.165  ?   ?  0.000000 12.16533 
1 1 1    4  -37   25 o   66.819   7.4566   54.633   11.228   48.464   16.468   59.990   15.347   59.710   12.435   68.360   10.097 -8.650200 16.01818 
1 1 1    4  -37   26 o   91.039   6.8592  100.502   14.210  127.910   20.633   75.774   19.599  100.822   9.0225   75.174   11.757 25.64734 14.82036 
1 1 1    4  -37   27 o   79.504   9.9656   82.047   17.765   82.047   17.765   0.0000   0.0000   79.504   9.9656  ?   ?  0.000000 9.965566 
1 1 1    4  -37   28 o   59.775   11.987   49.701   15.853   49.701   15.853   0.0000   0.0000   59.775   11.987  ?   ?  0.000000 11.98673 
1 1 1    4  -37   29 o   67.285   10.631   60.872   15.854   60.872   15.854   0.0000   0.0000   67.285   10.631  ?   ?  0.000000 10.63078 
1 1 1    4  -36    0 o  237.625   11.138  667.797   60.504   0.0000   0.0000  667.797   60.504  ?   ?   237.625   11.138 0.000000 11.13795 
1 1 1    4  -36    1 o  112.427   9.4076  148.856   24.024   0.0000   0.0000  148.856   24.024  ?   ?   112.427   9.4076 0.000000 9.407567 
1 1 1    4  -36    2 o  105.121   8.9670  129.906   21.403   0.0000   0.0000  129.906   21.403  ?   ?   105.121   8.9670 0.000000 8.966960 
1 1 1    4  -36    3 o  217.557   7.3375  549.866   36.543  571.582   51.983  528.651   51.380  220.391   10.318  211.773   10.617 8.617828 14.80470 
1 1 1    4  -36    4 o   53.398   7.6872   33.776   9.1393   38.073   13.285   29.915   12.593   56.018   10.736   49.414   11.355 6.603683 15.62669 
1 1 1    4  -36    5 o  179.718   6.8351  374.763   28.109  361.533   40.217  387.398   39.303  175.281   10.051  181.723   9.4670 -6.443039 13.80735 
1 1 1    4  -36    6 o  141.380   6.4282  231.807   20.779  229.124   29.756  234.362   29.031  139.657   9.3479  141.374   9.0045 -1.716629 12.97936 
1 1 1    4  -36    7 o   84.721   9.5283   85.051   18.185   85.051   18.185   0.0000   0.0000   84.721   9.5283  ?   ?  0.000000 9.528322 
1 1 1    4  -36    8 o   27.748   10.979   5.2568   10.351   5.2568   10.351   0.0000   0.0000   27.748   10.979  ?   ?  0.000000 10.97876 
1 1 1    4  -36    9 o   76.511   6.7978   68.405   11.799   54.315   16.904   81.794   16.478   66.883   11.435   83.228   8.7678 -16.34536 14.40984 
1 1 1    4  -36   10 o  111.159   6.7354  143.845   17.083  143.137   23.304  144.668   25.115  110.117   9.3192  110.459   10.027 -0.3420868 13.68916 
1 1 1    4  -36   11 o   82.875   7.2226   80.448   13.585   78.315   18.083   83.211   20.584   80.993   9.9477   83.140   11.075 -2.146637 14.88665 
1 1 1    4  -36   13 f   36.424   12.714   14.612   13.053   0.0000   0.0000   14.612   13.053  ?   ?    36.424   12.714 0.000000 12.71418 
1 1 1    4  -36   14 o  136.207   6.7304  216.366   20.950  194.323   28.864  240.911   30.457  127.772   9.9320  142.622   9.3673 -14.85019 13.65251 
1 1 1    4  -36   15 o   97.610   7.7449  112.217   17.188  101.793   25.872  120.453   22.997   90.884   12.770  100.216   10.150 -9.332443 16.31215 
1 1 1    4  -36   16 o  166.551   7.1825  324.911   27.359  306.768   39.765  341.220   37.700  159.594   10.935  169.171   9.7627 -9.577240 14.65884 
1 1 1    4  -36   17 f   80.161   7.8145   76.208   14.178   96.829   23.996   65.147   17.574   88.531   12.143   72.931   10.840 15.60001 16.27799 
1 1 1    4  -36   18 o   19.732   8.6646  -1.5050   7.5413   15.870   18.424  -5.0021   8.2654   39.324   14.890   18.817   8.5957 20.50692 17.19311 
1 1 1    4  -36   19 o   38.649   14.993   14.455   18.985   14.455   18.985   0.0000   0.0000   38.649   14.993  ?   ?  0.000000 14.99279 
1 1 1    4  -36   20 o   24.916   9.1490   6.1670   6.8510   1.6254   12.036   8.3436   8.3325   26.597   11.305   28.110   10.124 -1.512987 15.17569 
1 1 1    4  -36   21 o   36.024   9.4443   16.223   7.8932   24.265   13.165   11.711   9.8623   43.392   12.535   31.914   11.057 11.47837 16.71434 
1 1 1    4  -36   22 o   37.493   9.3400   17.652   7.9979   30.385   11.312   4.9259   11.309   49.008   10.392   27.699   11.294 21.30861 15.34752 
1 1 1    4  -36   24 o   38.807   12.021   19.517   11.792   0.0000   0.0000   19.517   11.792  ?   ?    38.807   12.021 0.000000 12.02092 
1 1 1    4  -36   25 o   38.807   9.2972   19.203   8.1624   19.431   11.636   18.982   11.453   38.525   11.943   38.129   11.852 0.3957100 16.82583 
1 1 1    4  -36   26 o   58.211   7.9669   41.796   10.353   39.333   15.311   43.870   14.052   53.748   12.640   57.940   10.981 -4.192459 16.74380 
1 1 1    4  -36   27 o   27.484   9.4624   9.0208   7.2189   15.923   10.091   1.7846   10.332   34.880   11.163   24.296   10.405 10.58347 15.26038 
1 1 1    4  -36   28 o   46.221   9.0956   27.543   9.2942   35.811   13.909   20.873   12.493   50.893   12.100   38.876   12.419 12.01760 17.33883 
1 1 1    4  -36   29 o   50.455   12.652   36.238   14.605   36.238   14.605   0.0000   0.0000   50.455   12.652  ?   ?  0.000000 12.65183 
1 1 1    4  -36   30 o   33.964   11.594   15.584   10.831   15.584   10.831   0.0000   0.0000   33.964   11.594  ?   ?  0.000000 11.59389 
1 1 1    4  -35    0 o  153.155   6.6253  271.557   23.207  249.408   32.387  294.931   33.269  145.918   9.7375  158.915   9.1713 -12.99638 13.37652 
1 1 1    4  -35    1 o   75.434   10.734   67.839   18.039   0.0000   0.0000   67.839   18.039  ?   ?    75.434   10.734 0.000000 10.73397 
1 1 1    4  -35    2 o  100.820   8.9404  119.091   20.449   0.0000   0.0000  119.091   20.449  ?   ?   100.820   8.9404 0.000000 8.940415 
1 1 1    4  -35    3 o   18.917   8.2962  -1.6259   6.8939 -10.7484   10.369   5.6019   9.2294   19.440   9.1329   27.039   10.463 -7.599230 13.88842 
1 1 1    4  -35    4 o  170.423   6.6796  336.134   26.046  343.703   37.124  328.796   36.552  171.508   9.4789  167.714   9.5463 3.794128 13.45297 
1 1 1    4  -35    5 o  148.318   6.4787  254.577   21.975  240.745   31.392  267.867   30.772  143.402   9.6045  151.516   8.8984 -8.113556 13.09306 
1 1 1    4  -35    6 o  150.210   6.4848  261.138   22.278  247.350   31.888  274.283   31.136  145.340   9.6249  153.310   8.8975 -7.969559 13.10738 
1 1 1    4  -35    7 f   63.821   7.4215   47.792   10.656   44.683   14.932   51.018   15.211   60.833   11.117   65.256   10.526 -4.422768 15.30971 
1 1 1    4  -35    8 o   98.387   9.3448  113.808   20.824  113.808   20.824   0.0000   0.0000   98.387   9.3448  ?   ?  0.000000 9.344798 
1 1 1    4  -35    9 o   51.525   11.809   32.474   13.650   32.474   13.650   0.0000   0.0000   51.525   11.809  ?   ?  0.000000 11.80933 
1 1 1    4  -35   10 o  102.338   6.4349  121.545   15.020  121.156   21.552  121.912   20.944  101.478   9.3700  101.881   9.0620 -0.4024200 13.03524 
1 1 1    4  -35   11 o  134.566   6.4639  209.915   19.882  186.640   28.363  232.399   27.877  125.903   9.9067  140.990   8.6670 -15.08660 13.16283 
1 1 1    4  -35   12 o   62.586   8.2433   46.340   11.540   51.046   15.026   39.573   18.018   65.183   10.405   56.432   13.996 8.751244 17.44038 
1 1 1    4  -35   13 o  120.719   9.9794  172.146   27.371   0.0000   0.0000  172.146   27.371  ?   ?   120.719   9.9794 0.000000 9.979448 
1 1 1    4  -35   14 o   59.907   13.616   44.675   18.274   0.0000   0.0000   44.675   18.274  ?   ?    59.907   13.616 0.000000 13.61650 
1 1 1    4  -35   15 o  233.795   7.6688  637.443   41.047  549.153   57.698  727.908   58.405  214.489   11.780  248.174   10.288 -33.68436 15.63987 
1 1 1    4  -35   16 o   24.864   9.5579   5.0150   7.6649   1.8905   11.362   7.6245   10.384   26.485   11.106   29.426   11.170 -2.941484 15.75169 
1 1 1    4  -35   17 o   38.166   10.929   17.799   10.050   19.138   19.928   17.342   11.639   42.471   15.602   38.062   11.966 4.408665 19.66265 
1 1 1    4  -35   18 o  135.452   6.9176  214.468   21.409  233.302   32.917  200.659   28.185  139.645   10.356  129.878   9.5329 9.766830 14.07578 
1 1 1    4  -35   19 o   35.535   10.285   15.446   8.8555   32.960   13.521   2.2877   11.719   51.289   11.752   26.907   11.281 24.38121 16.29000 
1 1 1    4  -35   20 o  109.627   9.2368  143.817   22.998  143.817   22.998   0.0000   0.0000  109.627   9.2368  ?   ?  0.000000 9.236833 
1 1 1    4  -35   21 o   33.124   12.457   10.861   12.845   10.861   12.845   0.0000   0.0000   33.124   12.457  ?   ?  0.000000 12.45732 
1 1 1    4  -35   22 o   68.084   11.198   57.835   16.871   57.835   16.871   0.0000   0.0000   68.084   11.198  ?   ?  0.000000 11.19849 
1 1 1    4  -35   23 o   76.373   6.5531   69.014   11.362   75.057   16.543   63.616   15.634   78.437   9.3861   71.979   9.7228 6.457985 13.51415 
1 1 1    4  -35   24 o   22.476   9.7598  -0.4147   9.3394   0.0000   0.0000  -0.4147   9.3394  ?   ?    22.476   9.7598 0.000000 9.759755 
1 1 1    4  -35   25 o   52.415   11.295   35.446   13.171   0.0000   0.0000   35.446   13.171  ?   ?    52.415   11.295 0.000000 11.29478 
1 1 1    4  -35   26 o   17.475   7.7571  -1.6649   6.2020  -4.2844   10.955  -0.4292   7.5239   22.172   10.037   20.121   8.7485 2.050385 13.31433 
1 1 1    4  -35   27 o   84.083   6.6503   84.676   12.714   99.355   17.946   69.882   18.016   89.697   8.8426   73.677   11.003 16.01974 14.11600 
1 1 1    4  -35   28 o   32.795   10.021   13.804   8.2290   10.544   12.304   16.443   11.069   31.386   12.098   35.552   11.716 -4.165798 16.84104 
1 1 1    4  -35   29 o   48.854   8.7871   30.358   9.4794   29.359   14.013   31.201   12.872   45.747   12.840   47.787   11.817 -2.039970 17.44994 
1 1 1    4  -35   30 o   12.814   6.4479 -24.7696   8.5747 -24.7696   8.5747   0.0000   0.0000   12.814   6.4479  ?   ?  0.000000 6.447877 
1 1 1    4  -35   31 o   20.770   9.2523  -1.3677   8.9032  -1.3677   8.9032   0.0000   0.0000   20.770   9.2523  ?   ?  0.000000 9.252268 
1 1 1    4  -34    0 o   70.038   11.444   58.717   17.741   0.0000   0.0000   58.717   17.741  ?   ?    70.038   11.444 0.000000 11.44424 
1 1 1    4  -34    1 o  128.719   6.3754  191.511   18.754  180.434   26.439  202.729   26.607  124.331   9.3444  131.946   8.8474 -7.615250 12.86836 
1 1 1    4  -34    3 o   51.297   10.676   31.764   12.145   0.0000   0.0000   31.764   12.145  ?   ?    51.297   10.676 0.000000 10.67589 
1 1 1    4  -34    4 o  130.891   9.1499  199.736   27.282  199.736   27.282   0.0000   0.0000  130.891   9.1499  ?   ?  0.000000 9.149912 
1 1 1    4  -34    5 o  118.463   6.3042  162.260   17.059  156.109   24.479  168.067   23.785  115.594   9.3164  120.108   8.6972 -4.514206 12.74508 
1 1 1    4  -34    6 o   32.877   9.5442   12.818   7.6155   13.829   11.237   11.958   10.357   35.323   11.810   33.246   11.337 2.076889 16.37075 
1 1 1    4  -34    7 o   56.603   7.6906   37.717   9.7213   35.263   13.981   40.014   13.526   53.908   11.654   57.718   10.614 -3.809589 15.76248 
1 1 1    4  -34    8 o   21.133   8.9953   0.0685   7.6384   13.916   11.978  -9.4228   9.9163   35.756   12.192   19.370   9.0453 16.38568 15.18125 
1 1 1    4  -34    9 f  131.988   6.4111  201.478   19.340  174.108   27.671  227.619   27.042  121.874   9.9918  139.858   8.4743 -17.98446 13.10153 
1 1 1    4  -34   10 o   80.030   9.8527   75.670   17.695   75.670   17.695   0.0000   0.0000   80.030   9.8527  ?   ?  0.000000 9.852733 
1 1 1    4  -34   11 o   16.748   7.6982  -5.0050   6.7692 -11.4039   9.8818   0.6523   9.2916   18.561   8.7795   23.612   9.9802 -5.051016 13.29222 
1 1 1    4  -34   12 o   53.164   8.2389   33.544   9.7166   33.275   14.005   33.793   13.491   52.197   11.961   52.685   11.495 -0.4883080 16.58911 
1 1 1    4  -34   13 o  233.313   7.6046  631.651   40.619  551.953   57.224  712.588   57.667  216.334   11.581  246.628   10.222 -30.29399 15.44676 
1 1 1    4  -34   14 o  170.268   6.8714  336.091   26.766  316.490   37.353  356.777   38.373  164.196   9.9705  174.503   9.6296 -10.30682 13.86153 
1 1 1    4  -34   15 o   71.650   9.9611   61.194   15.920   0.0000   0.0000   61.194   15.920  ?   ?    71.650   9.9611 0.000000 9.961067 
1 1 1    4  -34   16 o   75.821   6.7534   67.114   11.616   85.629   17.428   52.318   15.580   85.155   9.0672   65.904   10.678 19.25067 14.00811 
1 1 1    4  -34   17 o  151.757   6.5563  267.378   22.755  277.404   32.499  257.735   31.871  153.616   9.2716  147.982   9.4442 5.634811 13.23466 
1 1 1    4  -34   18 o   94.470   6.5084  103.991   14.009  115.461   19.962   92.859   19.665   98.893   8.9002   88.294   9.8852 10.59927 13.30149 
1 1 1    4  -34   19 o   37.515   10.159   17.209   8.9497   19.939   13.840   15.247   11.733   40.846   13.074   36.349   12.065 4.497612 17.79027 
1 1 1    4  -34   20 o   29.596   10.230   9.5595   8.4409   12.428   13.183   7.5661   10.989   34.786   12.705   29.784   11.446 5.001654 17.09987 
1 1 1    4  -34   21 f   67.015   10.323   54.684   15.351   54.684   15.351   0.0000   0.0000   67.015   10.323  ?   ?  0.000000 10.32329 
1 1 1    4  -34   22 o   28.510   11.762   3.9851   12.450   3.9851   12.450   0.0000   0.0000   28.510   11.762  ?   ?  0.000000 11.76204 
1 1 1    4  -34   23 o   51.523   11.475   33.476   13.206   0.0000   0.0000   33.476   13.206  ?   ?    51.523   11.475 0.000000 11.47522 
1 1 1    4  -34   24 o   92.581   6.5795  101.004   13.873  113.277   20.616   90.847   18.755   96.738   9.4153   86.443   9.6275 10.29441 13.46612 
1 1 1    4  -34   25 o   66.497   7.1591   52.793   10.742   42.672   15.104   63.152   15.280   57.773   11.803   71.767   9.5222 -13.99346 15.16536 
1 1 1    4  -34   26 o   27.037   10.818   5.4615   10.161   0.0000   0.0000   5.4615   10.161  ?   ?    27.037   10.818 0.000000 10.81833 
1 1 1    4  -34   27 o   84.720   6.8692   85.675   13.227   77.435   19.134   93.216   18.305   78.186   10.977   86.989   9.3244 -8.802864 14.40298 
1 1 1    4  -34   28 o   30.140   9.3735   11.260   7.1620   20.260   10.868   4.3524   9.5219   39.363   11.394   25.469   10.371 13.89466 15.40760 
1 1 1    4  -34   29 o   27.589   10.017   8.4791   8.1794   33.627   12.447 -10.6333   10.851   50.552   11.050   19.408   9.1859 31.14446 14.36933 
1 1 1    4  -34   30 o   21.056   8.8839   1.5870   7.3410  -5.3086   11.210   6.7653   9.7138   21.711   9.9524   27.036   10.655 -5.325090 14.57992 
1 1 1    4  -34   31 o   31.186   10.217   12.486   8.4223   29.126   12.732  -0.4593   11.231   45.833   11.985   23.773   10.501 22.05981 15.93432 
1 1 1    4  -34   32 o   54.724   11.254   40.842   13.647   40.842   13.647   0.0000   0.0000   54.724   11.254  ?   ?  0.000000 11.25431 
1 1 1    4  -34   33 o   22.693   9.7237   1.8381   9.0328   1.8381   9.0328   0.0000   0.0000   22.693   9.7237  ?   ?  0.000000 9.723725 
1 1 1    4  -33    0 o  197.311   7.0642  449.685   31.902  466.326   45.035  432.925   45.197  200.220   9.8418  192.774   10.264 7.445663 14.22036 
1 1 1    4  -33    1 o  157.806   6.5964  287.526   23.811  257.414   33.802  317.185   33.546  148.590   9.9810  165.283   8.8862 -16.69279 13.36357 
1 1 1    4  -33    2 o   32.976   9.1284   12.975   7.1355   21.299   10.459   5.7259   9.7598   42.007   10.801   27.726   10.751 14.28143 15.23965 
1 1 1    4  -33    3 o  265.487   8.0039  815.225   48.657  835.076   69.254  795.872   68.378  267.509   11.319  261.088   11.452 6.420807 16.10166 
1 1 1    4  -33    4 o   95.821   8.8330  107.168   19.185   0.0000   0.0000  107.168   19.185  ?   ?    95.821   8.8330 0.000000 8.832957 
1 1 1    4  -33    5 o  163.103   6.5902  307.133   24.590  316.585   35.052  297.974   34.506  165.015   9.3037  160.040   9.4472 4.974426 13.25927 
1 1 1    4  -33    6 o  244.286   7.6657  689.968   42.876  675.350   61.102  704.149   60.180  240.543   11.111  245.785   10.706 -5.241974 15.42957 
1 1 1    4  -33    7 o  262.486   7.9389  797.117   47.716  744.406   67.885  848.592   67.085  252.249   11.772  269.753   10.870 -17.50458 16.02319 
1 1 1    4  -33    8 o  152.996   6.5088  270.345   22.777  246.149   32.534  293.604   31.898  145.264   9.8274  158.971   8.7869 -13.70714 13.18283 
1 1 1    4  -33    9 o   37.100   9.9543   16.545   8.6412   13.080   13.239   19.117   11.406   35.860   12.779   40.061   11.695 -4.200615 17.32273 
1 1 1    4  -33   10 o   77.709   6.7572   70.193   11.918   73.659   17.181   66.980   16.546   79.060   9.6815   75.307   9.8179 3.752571 13.78852 
1 1 1    4  -33   11 o  148.508   9.3678  257.124   31.730  257.124   31.730   0.0000   0.0000  148.508   9.3678  ?   ?  0.000000 9.367840 
1 1 1    4  -33   12 f  107.427   8.9234  134.810   21.778  134.810   21.778   0.0000   0.0000  107.427   8.9234  ?   ?  0.000000 8.923369 
1 1 1    4  -33   13 o   29.124   9.5387   9.4935   7.3421   8.9967   9.7662   10.139   11.134   30.297   10.954   32.215   11.689 -1.917358 16.01933 
1 1 1    4  -33   14 o  187.311   6.8603  405.875   29.409  391.452   42.006  419.741   41.186  182.988   10.052  189.697   9.5011 -6.709930 13.83178 
1 1 1    4  -33   15 o  121.151   6.3200  169.885   17.492  152.158   24.689  187.753   24.787  113.916   9.5416  126.879   8.5720 -12.96259 12.82659 
1 1 1    4  -33   16 o  156.409   9.2707  285.990   33.092   0.0000   0.0000  285.990   33.092  ?   ?   156.409   9.2707 0.000000 9.270732 
1 1 1    4  -33   17 o   85.137   6.5428   84.303   12.672   77.398   17.803   91.393   18.040   80.811   9.8109   88.102   9.0612 -7.291702 13.35514 
1 1 1    4  -33   18 o  185.661   6.8555  399.810   29.128  355.138   41.223  444.351   41.163  173.628   10.404  194.820   9.2431 -21.19183 13.91716 
1 1 1    4  -33   19 o   57.671   8.2293   39.496   10.572   44.981   15.929   35.179   14.133   60.639   11.884   53.500   11.837 7.138954 16.77342 
1 1 1    4  -33   20 o   52.413   12.954   34.173   15.474   34.173   15.474   0.0000   0.0000   52.413   12.954  ?   ?  0.000000 12.95404 
1 1 1    4  -33   21 o  148.284   6.5532  255.826   22.221  277.021   32.281  236.737   30.635  153.217   9.2334  141.479   9.5006 11.73802 13.24831 
1 1 1    4  -33   22 o  215.801   10.459  555.080   51.590   0.0000   0.0000  555.080   51.590  ?   ?   215.801   10.459 0.000000 10.45945 
1 1 1    4  -33   23 o   78.826   10.570   75.467   18.620   75.467   18.620   0.0000   0.0000   78.826   10.570  ?   ?  0.000000 10.57016 
1 1 1    4  -33   24 o   25.221   9.8915   4.8426   8.3368   36.039   12.490 -20.2236   11.196   53.961   10.475   17.380   8.4939 36.58046 13.48570 
1 1 1    4  -33   25 o   88.925   6.4281   92.950   13.016  107.549   18.811   79.540   18.028   94.717   8.7624   80.828   9.9384 13.88905 13.24956 
1 1 1    4  -33   26 o  134.010   6.5970  211.345   20.205  231.588   29.061  192.405   28.110  138.627   9.1964  125.878   9.8189 12.74902 13.45307 
1 1 1    4  -33   27 o   54.907   11.407   38.515   13.889   0.0000   0.0000   38.515   13.889  ?   ?    54.907   11.407 0.000000 11.40693 
1 1 1    4  -33   28 o   58.208   7.6528   41.047   9.9647   52.012   14.016   29.841   14.169   64.633   9.7640   47.486   12.749 17.14733 16.05858 
1 1 1    4  -33   29 o   80.364   6.7473   77.177   12.316   70.296   17.316   84.221   17.520   74.646   10.401   82.430   9.4415 -7.784088 14.04755 
1 1 1    4  -33   30 o   19.823   8.2838   1.5016   6.2883  -3.9100   11.222   3.9790   7.5924   22.505   10.176   23.290   9.3405 -0.7849388 13.81275 
1 1 1    4  -33   31 o   26.115   9.6839   7.2912   7.7078  -3.5224   11.813   15.309   10.171   23.136   10.453   34.400   11.225 -11.26433 15.33796 
1 1 1    4  -33   32 o   27.801   9.8482   9.1639   7.8520   4.9077   11.967   12.382   10.405   27.324   11.424   31.651   11.323 -4.327909 16.08470 
1 1 1    4  -33   33 o   23.634   10.408   0.0000   10.954   0.0000   10.954   0.0000   0.0000   23.634   10.408  ?   ?  0.000000 10.40801 
1 1 1    4  -33   34 o   22.285   10.000  -1.8316   10.606  -1.8316   10.606   0.0000   0.0000   22.285   10.000  ?   ?  0.000000 10.00029 
1 1 1    4  -32    0 f  134.582   9.0328  210.389   27.707  210.389   27.707   0.0000   0.0000  134.582   9.0328  ?   ?  0.000000 9.032835 
1 1 1    4  -32    1 o   43.550   8.1278   22.592   7.8161   14.925   11.343   29.523   10.785   36.410   11.852   49.643   9.8248 -13.23244 15.39465 
1 1 1    4  -32    2 o   84.400   6.3219   82.461   12.143   82.294   17.482   82.617   16.879   83.846   9.2487   84.078   8.8919 -0.2322006 12.82978 
1 1 1    4  -32    3 o  261.023   7.9008  787.046   47.222  808.356   67.283  766.357   66.293  263.529   11.162  256.531   11.301 6.998199 15.88402 
1 1 1    4  -32    4 o  126.850   6.3303  185.713   18.350  214.896   26.651  159.406   25.303  136.104   8.5854  116.966   9.5189 19.13791 12.81866 
1 1 1    4  -32    5 o  216.186   10.147  543.045   50.147   0.0000   0.0000  543.045   50.147  ?   ?   216.186   10.147 0.000000 10.14681 
1 1 1    4  -32    6 o  287.404   11.806  963.364   77.622   0.0000   0.0000  963.364   77.622  ?   ?   287.404   11.806 0.000000 11.80643 
1 1 1    4  -32    7 o  156.853   6.5121  283.872   23.365  259.824   33.390  306.947   32.707  149.417   9.8022  162.681   8.8028 -13.26404 13.17468 
1 1 1    4  -32    8 o  228.988   7.4037  605.552   38.814  540.729   55.311  668.443   54.481  215.309   11.245  239.893   9.9281 -24.58397 15.00061 
1 1 1    4  -32    9 o  286.829   8.3229  951.722   54.668  918.988   77.779  983.683   76.855  280.410   12.128  290.379   11.568 -9.969482 16.76075 
1 1 1    4  -32   10 o   35.753   9.7685   15.301   8.2323   13.525   11.933   16.915   11.371   35.498   12.168   38.123   11.804 -2.624729 16.95253 
1 1 1    4  -32   11 o   68.369   7.1069   54.496   10.976   43.918   15.746   64.496   15.309   60.366   11.802   74.056   9.2164 -13.69090 14.97405 
1 1 1    4  -32   12 o  123.959   8.9304  178.902   25.207  178.902   25.207   0.0000   0.0000  123.959   8.9304  ?   ?  0.000000 8.930377 
1 1 1    4  -32   13 o  124.754   9.2290  181.472   26.207  181.472   26.207   0.0000   0.0000  124.754   9.2290  ?   ?  0.000000 9.228978 
1 1 1    4  -32   14 o   75.710   6.2107   66.511   10.685   68.759   15.933   64.673   14.404   76.429   9.2836   74.228   8.6251 2.201416 12.67192 
1 1 1    4  -32   15 o  128.395   6.1506  190.500   18.051  212.979   26.417  170.811   24.723  135.279   8.5621  120.996   8.9770 14.28292 12.40553 
1 1 1    4  -32   16 o   38.030   9.4872   17.474   8.2434   0.3518   11.408   36.182   11.925   25.876   11.003   54.960   9.8251 -29.08498 14.75108 
1 1 1    4  -32   17 o  184.789   9.6878  398.730   40.896   0.0000   0.0000  398.730   40.896  ?   ?   184.789   9.6878 0.000000 9.687820 
1 1 1    4  -32   18 o  120.326   8.7625  169.138   24.005   0.0000   0.0000  169.138   24.005  ?   ?   120.326   8.7625 0.000000 8.762473 
1 1 1    4  -32   19 o   28.834   10.989   6.9603   10.075   6.9603   10.075   0.0000   0.0000   28.834   10.989  ?   ?  0.000000 10.98920 
1 1 1    4  -32   20 o   53.336   8.3681   33.870   9.8953   47.530   15.888   25.214   12.648   62.577   11.499   45.371   11.984 17.20579 16.60848 
1 1 1    4  -32   21 o   63.015   10.913   48.059   15.195   0.0000   0.0000   48.059   15.195  ?   ?    63.015   10.913 0.000000 10.91338 
1 1 1    4  -32   22 o   74.369   6.9736   64.780   11.750   51.496   16.607   78.097   16.628   64.969   11.575   81.156   9.0938 -16.18665 14.71988 
1 1 1    4  -32   23 o   34.755   9.9309   14.635   8.3067   25.523   13.748   8.3737   10.425   45.369   12.712   30.019   11.237 15.34931 16.96657 
1 1 1    4  -32   24 o   26.247   11.235   0.3921   12.036   0.3921   12.036   0.0000   0.0000   26.247   11.235  ?   ?  0.000000 11.23504 
1 1 1    4  -32   25 o  100.603   6.5081  118.488   14.929  120.055   21.069  116.908   21.157  100.208   9.2769   98.796   9.4566 1.411324 13.24722 
1 1 1    4  -32   26 o   70.782   7.3336   59.441   11.728   58.852   17.235   59.949   16.004   68.894   11.304   69.987   10.281 -1.093117 15.28038 
1 1 1    4  -32   27 o   47.765   9.0523   28.066   9.5494   27.795   14.331   28.281   12.807   46.462   12.965   47.082   11.871 -0.6199799 17.57818 
1 1 1    4  -32   28 o   51.340   11.744   33.822   13.522   0.0000   0.0000   33.822   13.522  ?   ?    51.340   11.744 0.000000 11.74424 
1 1 1    4  -32   29 o  112.808   6.5572  150.570   16.884  150.997   24.226  150.166   23.545  111.016   9.6138  110.901   9.3480 0.1151962 13.40931 
1 1 1    4  -32   30 o  124.134   6.4766  182.729   18.367  183.843   25.853  181.592   26.099  122.397   9.2829  121.504   9.4438 0.8935852 13.24232 
1 1 1    4  -32   31 f   33.042   9.2689   13.861   7.3043   19.896   10.834   8.8312   9.8898   38.955   11.405   29.034   10.928 9.921427 15.79590 
1 1 1    4  -32   32 o   48.938   8.4199   30.015   9.1054   24.120   12.834   35.990   12.920   42.088   12.438   52.176   11.141 -10.08789 16.69790 
1 1 1    4  -32   33 o   62.587   10.971   51.798   15.167   0.0000   0.0000   51.798   15.167  ?   ?    62.587   10.971 0.000000 10.97058 
1 1 1    4  -32   34 o   14.867   7.3387 -18.0233   9.0545 -18.0233   9.0545   0.0000   0.0000   14.867   7.3387  ?   ?  0.000000 7.338710 
1 1 1    4  -32   35 o   42.716   12.878   26.482   13.654   26.482   13.654   0.0000   0.0000   42.716   12.878  ?   ?  0.000000 12.87843 
1 1 1    4  -31    0 o  167.175   6.6714  322.229   25.516  297.117   36.027  347.504   36.144  159.951   9.8733  173.184   9.1362 -13.23302 13.45182 
1 1 1    4  -31    1 o  136.875   9.0359  217.364   28.194  217.364   28.194   0.0000   0.0000  136.875   9.0359  ?   ?  0.000000 9.035927 
1 1 1    4  -31    2 o  144.002   6.4308  239.114   21.175  220.433   30.209  257.159   29.691  137.729   9.6284  148.982   8.7318 -11.25266 12.99803 
1 1 1    4  -31    3 o   90.345   6.3203   94.377   13.008   96.798   19.132   92.296   17.738   91.051   9.2961   88.971   8.8124 2.079704 12.80924 
1 1 1    4  -31    4 o  125.394   6.3191  181.393   18.106  190.442   26.087  172.981   25.151  128.089   8.9403  122.026   9.0554 6.062622 12.72515 
1 1 1    4  -31    5 o  142.574   6.3350  234.389   20.654  211.799   29.618  255.773   28.817  134.975   9.6354  148.607   8.4941 -13.63274 12.84488 
1 1 1    4  -31    6 f  187.704   9.5700  408.623   41.044   0.0000   0.0000  408.623   41.044  ?   ?   187.704   9.5700 0.000000 9.569964 
1 1 1    4  -31    7 o  137.324   8.8757  218.794   27.792   0.0000   0.0000  218.794   27.792  ?   ?   137.324   8.8757 0.000000 8.875686 
1 1 1    4  -31    8 o  271.260   8.0285  849.855   49.870  865.659   71.041  834.500   70.025  272.733   11.387  267.755   11.435 4.978485 16.13762 
1 1 1    4  -31    9 o  112.918   8.7917  148.230   22.579   0.0000   0.0000  148.230   22.579  ?   ?   112.918   8.7917 0.000000 8.791729 
1 1 1    4  -31   10 o   92.796   6.3891   99.608   13.508   97.787   19.444  101.307   18.781   91.452   9.4084   93.194   8.8989 -1.741974 12.95025 
1 1 1    4  -31   11 o  143.630   9.0004  239.537   29.486   0.0000   0.0000  239.537   29.486  ?   ?   143.630   9.0004 0.000000 9.000389 
1 1 1    4  -31   12 o  191.149   6.8005  421.592   29.752  481.030   42.982  366.913   41.225  203.644   9.2310  177.565   10.170 26.07843 13.73475 
1 1 1    4  -31   13 o  148.243   9.1178  255.379   30.836  255.379   30.836   0.0000   0.0000  148.243   9.1178  ?   ?  0.000000 9.117766 
1 1 1    4  -31   14 o  124.182   8.9599  179.468   25.336  179.468   25.336   0.0000   0.0000  124.182   8.9599  ?   ?  0.000000 8.959887 
1 1 1    4  -31   15 o   38.148   8.3193   17.479   7.0699   27.750   11.307   10.885   9.0592   47.936   10.574   31.558   10.604 16.37743 14.97506 
1 1 1    4  -31   16 o  153.425   6.3734  271.820   22.368  278.727   32.288  265.447   31.016  154.767   9.1412  151.058   8.9973 3.709091 12.82625 
1 1 1    4  -31   17 o   68.157   6.8042   54.137   10.489   50.828   14.180   58.137   15.588   65.443   9.7487   70.024   9.9940 -4.581001 13.96129 
1 1 1    4  -31   19 o   73.749   10.012   64.494   16.491   0.0000   0.0000   64.494   16.491  ?   ?    73.749   10.012 0.000000 10.01247 
1 1 1    4  -31   20 o  172.816   9.5411  348.982   37.653   0.0000   0.0000  348.982   37.653  ?   ?   172.816   9.5411 0.000000 9.541142 
1 1 1    4  -31   21 o  184.289   6.8080  393.439   28.713  359.292   40.387  428.337   40.828  174.981   10.111  191.425   9.3320 -16.44389 13.75951 
1 1 1    4  -31   22 o  137.009   6.5388  217.702   20.478  263.552   30.009  177.745   28.014  150.109   8.7588  122.767   10.042 27.34158 13.32483 
1 1 1    4  -31   23 o   62.603   8.0828   46.369   11.330   61.690   16.894   33.848   15.273   71.659   10.604   52.277   12.839 19.38223 16.65195 
1 1 1    4  -31   24 o   82.361   6.7632   79.271   12.657   97.883   17.898   60.652   17.902   91.054   8.6794   70.638   11.446 20.41566 14.36479 
1 1 1    4  -31   25 o   84.483   9.6265   85.269   18.312   85.269   18.312   0.0000   0.0000   84.483   9.6265  ?   ?  0.000000 9.626509 
1 1 1    4  -31   26 o   81.783   10.470   80.968   19.180   80.968   19.180   0.0000   0.0000   81.783   10.470  ?   ?  0.000000 10.46979 
1 1 1    4  -31   27 o   26.177   10.118   5.6821   8.6226   25.243   12.829 -10.4336   11.645   44.723   12.185   20.892   9.7709 23.83178 15.61845 
1 1 1    4  -31   28 o   60.085   7.9833   43.361   10.724   41.464   15.783   44.989   14.617   57.041   12.423   60.065   11.022 -3.023594 16.60720 
1 1 1    4  -31   30 o   38.061   12.060   18.269   11.801   0.0000   0.0000   18.269   11.801  ?   ?    38.061   12.060 0.000000 12.06005 
1 1 1    4  -31   31 o  104.578   6.6781  129.973   15.926  121.919   22.760  137.702   22.294   99.003   10.173  105.951   9.2722 -6.947929 13.76433 
1 1 1    4  -31   32 o   31.634   9.9905   12.479   8.1042   38.785   13.291  -3.0896   10.225   54.717   10.978   21.865   9.8149 32.85165 14.72582 
1 1 1    4  -31   33 o   38.062   9.9215   18.828   8.7440   10.491   13.038   25.643   11.788   31.797   12.399   43.748   11.576 -11.95152 16.96293 
1 1 1    4  -31   34 o   23.335   9.0580   4.9868   6.9332   7.5357   11.875   3.6685   8.5400   28.947   11.656   23.762   9.7659 5.185373 15.20663 
1 1 1    4  -31   35 o   20.629   9.2149  -1.7977   8.8950  -1.7977   8.8950   0.0000   0.0000   20.629   9.2149  ?   ?  0.000000 9.214950 
1 1 1    4  -31   36 o   68.587   10.419   62.414   15.868   62.414   15.868   0.0000   0.0000   68.587   10.419  ?   ?  0.000000 10.41945 
1 1 1    4  -30    0 f  185.314   6.8256  395.760   28.947  395.438   41.036  396.078   40.839  184.729   9.7245  184.890   9.6689 -0.1611023 13.71328 
1 1 1    4  -30    1 o  248.105   7.6813  709.857   43.636  702.948   62.041  716.622   61.386  246.107   11.025  248.555   10.799 -2.448700 15.43243 
1 1 1    4  -30    2 o  125.435   8.9073  182.484   25.447  182.484   25.447   0.0000   0.0000  125.435   8.9073  ?   ?  0.000000 8.907328 
1 1 1    4  -30    3 o  159.389   9.2814  294.357   33.767  294.357   33.767   0.0000   0.0000  159.389   9.2814  ?   ?  0.000000 9.281434 
1 1 1    4  -30    4 o  136.599   6.2486  215.056   19.515  227.156   28.058  203.716   27.162  140.031   8.7845  132.545   8.9926 7.485519 12.57118 
1 1 1    4  -30    5 o  360.676   9.6484  1504.49   79.705  1412.55  113.237  1594.77  112.209  347.650   14.239  369.898   13.254 -22.24777 19.45266 
1 1 1    4  -30    6 o  425.472   10.907  2098.57  106.292  2049.50  150.881  2146.92  149.764  417.907   15.777  428.039   15.287 -10.13269 21.96863 
1 1 1    4  -30    7 o  127.102   8.7496  187.335   25.338   0.0000   0.0000  187.335   25.338  ?   ?   127.102   8.7496 0.000000 8.749564 
1 1 1    4  -30    8 o  214.033   10.038  531.180   49.114   0.0000   0.0000  531.180   49.114  ?   ?   214.033   10.038 0.000000 10.03779 
1 1 1    4  -30    9 o  148.102   6.3737  252.858   21.589  243.462   30.986  261.722   30.096  144.834   9.3830  150.303   8.7729 -5.468872 12.84538 
1 1 1    4  -30   10 o  187.780   6.7309  406.496   28.928  427.627   41.781  387.039   40.092  192.064   9.5189  182.680   9.6072 9.384262 13.52433 
1 1 1    4  -30   11 o  202.770   6.9275  474.128   32.155  561.542   46.384  393.255   44.615  220.200   9.2089  183.873   10.630 36.32700 14.06388 
1 1 1    4  -30   12 o  123.872   6.1446  177.009   17.394  205.458   25.638  152.745   23.677  133.121   8.4446  114.589   9.0879 18.53235 12.40572 
1 1 1    4  -30   13 o  276.287   8.0574  881.908   50.979  969.709   72.764  797.263   71.444  288.752   11.013  261.440   11.952 27.31183 16.25208 
1 1 1    4  -30   14 o  100.898   6.0322  117.585   13.889  134.607   20.432  102.961   18.937  107.629   8.3461   93.948   8.8991 13.68083 12.20042 
1 1 1    4  -30   15 o  123.640   8.9344  177.760   25.153  177.760   25.153   0.0000   0.0000  123.640   8.9344  ?   ?  0.000000 8.934414 
1 1 1    4  -30   16 o  131.424   6.1023  199.311   18.335  210.376   26.294  188.839   25.580  134.604   8.5656  127.451   8.8093 7.152985 12.28714 
1 1 1    4  -30   17 o  158.727   9.2927  293.004   33.666  293.004   33.666   0.0000   0.0000  158.727   9.2927  ?   ?  0.000000 9.292665 
1 1 1    4  -30   18 o  155.289   6.4592  278.478   22.944  262.780   32.262  294.544   32.637  150.208   9.4164  159.171   8.9808 -8.962219 13.01245 
1 1 1    4  -30   19 o  226.840   10.466  600.604   54.279   0.0000   0.0000  600.604   54.279  ?   ?   226.840   10.466 0.000000 10.46606 
1 1 1    4  -30   20 o  212.560   10.200  527.680   49.558   0.0000   0.0000  527.680   49.558  ?   ?   212.560   10.200 0.000000 10.20006 
1 1 1    4  -30   21 o  176.308   6.6799  359.516   26.950  372.258   38.401  347.149   37.830  178.631   9.4107  172.421   9.6089 6.210510 13.44960 
1 1 1    4  -30   22 o   72.284   6.9274   60.957   11.339   60.625   15.774   61.311   16.311   71.445   9.8966   71.780   10.199 -0.3345108 14.21125 
1 1 1    4  -30   23 o  153.099   6.5999  271.585   23.109  288.993   33.554  255.876   31.874  157.100   9.3593  147.759   9.4596 9.340866 13.30715 
1 1 1    4  -30   24 o   39.488   9.8350   18.978   8.8693   13.528   12.525   24.460   12.562   35.546   12.451   44.683   12.007 -9.137173 17.29750 
1 1 1    4  -30   25 o   35.674   9.9787   15.406   8.4787   17.159   11.909   13.604   12.074   38.152   12.118   35.286   12.233 2.865856 17.21942 
1 1 1    4  -30   26 o   74.006   10.072   65.782   16.645   65.782   16.645   0.0000   0.0000   74.006   10.072  ?   ?  0.000000 10.07212 
1 1 1    4  -30   27 o   59.526   11.110   43.592   14.604   43.592   14.604   0.0000   0.0000   59.526   11.110  ?   ?  0.000000 11.11036 
1 1 1    4  -30   28 o   65.746   7.5975   51.361   11.240   6.3775   15.435  102.150   16.401   32.327   13.190   92.936   7.7693 -60.60884 15.30779 
1 1 1    4  -30   29 o  131.829   6.4848  203.689   19.538  207.958   27.477  199.324   27.787  131.787   9.1516  128.814   9.4760 2.973694 13.17372 
1 1 1    4  -30   30 o   56.339   10.397   39.565   12.933   0.0000   0.0000   39.565   12.933  ?   ?    56.339   10.397 0.000000 10.39683 
1 1 1    4  -30   31 o   53.361   11.561   36.520   13.732   0.0000   0.0000   36.520   13.732  ?   ?    53.361   11.561 0.000000 11.56086 
1 1 1    4  -30   32 o   35.215   10.056   15.696   8.5199   20.746   12.811   11.691   11.409   40.036   12.549   32.367   11.819 7.669090 17.23881 
1 1 1    4  -30   33 o   34.328   10.159   15.003   8.5566   11.172   12.794   18.103   11.509   32.463   12.381   37.441   11.915 -4.978546 17.18344 
1 1 1    4  -30   34 o   25.044   9.3323   6.4732   7.1747   14.823   11.978   1.8010   8.9598   34.498   12.169   23.072   9.7783 11.42546 15.61071 
1 1 1    4  -30   35 o   61.489   7.8635   46.815   10.831   61.920   15.829   33.518   14.852   69.143   10.300   48.852   13.025 20.29095 16.60548 
1 1 1    4  -30   36 o   35.568   11.658   17.045   10.966   17.045   10.966   0.0000   0.0000   35.568   11.658  ?   ?  0.000000 11.65819 
1 1 1    4  -30   37 o   32.514   12.218   13.190   12.352   13.190   12.352   0.0000   0.0000   32.514   12.218  ?   ?  0.000000 12.21820 
1 1 1    4  -29    0 o  194.097   6.8878  433.944   30.599  449.143   43.385  418.901   43.163  197.017   9.6351  190.195   9.9339 6.821854 13.83901 
1 1 1    4  -29    1 o  125.070   6.1707  180.254   17.638  178.284   25.197  182.147   24.698  124.023   8.9218  125.408   8.6436 -1.385284 12.42216 
1 1 1    4  -29    2 o  253.144   7.7290  738.558   44.800  708.192   63.697  768.284   63.022  247.117   11.274  257.555   10.697 -10.43785 15.54106 
1 1 1    4  -29    3 o  353.298   13.568  1452.87  109.684  1452.87  109.684   0.0000   0.0000  353.298   13.568  ?   ?  0.000000 13.56780 
1 1 1    4  -29    4 o  140.001   9.0435  226.995   28.870  226.995   28.870   0.0000   0.0000  140.001   9.0435  ?   ?  0.000000 9.043547 
1 1 1    4  -29    5 o  204.867   9.8280  485.760   46.022   0.0000   0.0000  485.760   46.022  ?   ?   204.867   9.8280 0.000000 9.827990 
1 1 1    4  -29    6 o  157.862   6.4298  287.041   23.220  289.716   33.288  284.506   32.406  158.193   9.2192  156.787   9.0546 1.405945 12.92202 
1 1 1    4  -29    7 o  320.768   8.8707  1187.71   65.167  1166.01   92.738  1208.89   91.593  316.620   12.803  322.539   12.411 -5.918915 17.83099 
1 1 1    4  -29    8 o  176.230   9.2929  359.489   37.411   0.0000   0.0000  359.489   37.411  ?   ?   176.230   9.2929 0.000000 9.292935 
1 1 1    4  -29    9 o  184.929   9.3021  395.842   39.309   0.0000   0.0000  395.842   39.309  ?   ?   184.929   9.3021 0.000000 9.302087 
1 1 1    4  -29   10 o  304.700   8.5343  1071.76   59.554  1193.69   85.056  954.502   83.412  320.634   11.591  286.280   12.742 34.35342 17.22490 
1 1 1    4  -29   11 o  147.070   6.2708  249.249   21.093  260.811   30.751  238.974   28.989  150.037   8.9815  143.619   8.8477 6.417877 12.60752 
1 1 1    4  -29   12 o  414.974   10.627  1995.98  101.015  2191.61  143.582  1804.26  142.143  432.801   14.492  391.861   15.856 40.94022 21.48086 
1 1 1    4  -29   13 o   96.096   5.9015  106.602   12.938  122.908   18.727   91.713   17.895  102.926   7.9996   88.669   8.9251 14.25709 11.98551 
1 1 1    4  -29   14 o   58.589   6.5212   39.997   8.6104   41.096   13.230   39.189   11.341   58.751   10.192   57.589   8.8752 1.162426 13.51484 
1 1 1    4  -29   15 f   83.889   6.0542   81.396   11.565  109.161   17.450   59.649   15.443   96.949   7.9204   71.144   9.7230 25.80547 12.54070 
1 1 1    4  -29   16 o   75.795   9.3862   67.477   15.961   67.477   15.961   0.0000   0.0000   75.795   9.3862  ?   ?  0.000000 9.386209 
1 1 1    4  -29   17 o  146.454   9.1114  249.153   30.439  249.153   30.439   0.0000   0.0000  146.454   9.1114  ?   ?  0.000000 9.111361 
1 1 1    4  -29   18 o   37.270   9.4763   16.711   8.1132   0.0000   0.0000   16.711   8.1132  ?   ?    37.270   9.4763 0.000000 9.476313 
1 1 1    4  -29   19 o   98.785   6.2993  112.880   14.191   94.004   19.581  133.763   20.595   89.510   9.6974  107.207   8.4483 -17.69681 12.86129 
1 1 1    4  -29   20 o   79.325   6.6845   73.077   12.043   63.485   16.911   82.948   17.154   73.185   10.369   84.126   9.0363 -10.94061 13.75424 
1 1 1    4  -29   21 o   63.418   10.715   48.112   15.024   0.0000   0.0000   48.112   15.024  ?   ?    63.418   10.715 0.000000 10.71550 
1 1 1    4  -29   22 o   63.866   7.0436   47.687   10.141   40.372   14.715   54.306   13.996   57.757   11.518   67.762   9.2513 -10.00414 14.77299 
1 1 1    4  -29   23 o  191.622   6.9186  424.936   30.343  392.671   42.837  457.423   42.985  183.148   10.244  197.997   9.4978 -14.84904 13.96930 
1 1 1    4  -29   24 o   88.263   6.9372   90.661   13.924   88.685   20.404   92.384   19.048   86.453   10.511   88.520   9.5370 -2.067757 14.19284 
1 1 1    4  -29   25 o   61.861   7.2316   44.948   10.062   35.473   14.919   52.856   13.629   53.716   12.371   66.709   9.1530 -12.99350 15.38856 
1 1 1    4  -29   26 o   98.693   6.3630  113.224   14.319  108.035   20.659  118.023   19.866   95.560   9.5584  100.166   8.7390 -4.606682 12.95117 
1 1 1    4  -29   27 o   45.983   12.185   26.171   13.048   26.171   13.048   0.0000   0.0000   45.983   12.185  ?   ?  0.000000 12.18460 
1 1 1    4  -29   28 o   73.871   11.148   66.433   18.291   66.433   18.291   0.0000   0.0000   73.871   11.148  ?   ?  0.000000 11.14750 
1 1 1    4  -29   29 o  197.209   7.1401  455.480   32.226  486.906   45.780  424.613   45.372  201.930   9.9200  188.033   10.568 13.89725 14.49463 
1 1 1    4  -29   30 f  128.285   6.5750  192.922   19.272  174.493   27.516  210.665   27.000  120.197   10.079  132.854   8.9168 -12.65704 13.45703 
1 1 1    4  -29   31 f  101.978   9.0793  125.353   21.004   0.0000   0.0000  125.353   21.004  ?   ?   101.978   9.0793 0.000000 9.079254 
1 1 1    4  -29   32 o   30.106   11.395   8.9207   10.786   0.0000   0.0000   8.9207   10.786  ?   ?    30.106   11.395 0.000000 11.39471 
1 1 1    4  -29   33 o   35.618   9.6548   16.040   8.0791   16.046   11.236   16.034   11.625   35.885   11.803   35.964   12.011 -0.7868195E-01 16.83989 
1 1 1    4  -29   34 o   56.129   12.097   41.585   15.106   41.585   15.106   0.0000   0.0000   56.129   12.097  ?   ?  0.000000 12.09678 
1 1 1    4  -29   35 o   26.292   9.6882   7.4090   7.6933  -0.4351   11.621   13.529   10.265   24.476   10.752   32.966   11.286 -8.490009 15.58729 
1 1 1    4  -29   36 o   70.154   7.3445   60.229   11.637   62.701   16.843   57.971   16.096   69.041   11.011   66.382   10.959 2.658966 15.53578 
1 1 1    4  -29   37 o   61.773   10.685   50.618   14.583   50.618   14.583   0.0000   0.0000   61.773   10.685  ?   ?  0.000000 10.68451 
1 1 1    4  -29   38 o   60.161   11.800   49.973   15.693   49.973   15.693   0.0000   0.0000   60.161   11.800  ?   ?  0.000000 11.80044 
1 1 1    4  -28    0 f  261.664   7.8887  788.744   47.267  732.025   66.887  845.322   66.804  251.324   11.641  270.311   10.802 -18.98759 15.88078 
1 1 1    4  -28    1 o  166.550   6.5098  319.319   24.807  304.136   35.326  334.091   34.843  162.131   9.5468  170.043   8.9702 -7.912384 13.09980 
1 1 1    4  -28    2 o  162.055   6.4491  302.309   23.911  311.836   34.208  293.207   33.435  164.246   9.1209  159.238   9.1982 5.008408 12.95371 
1 1 1    4  -28    3 o  238.469   7.4792  654.847   40.837  707.379   58.279  604.176   57.239  247.357   10.300  228.435   10.962 18.92177 15.04199 
1 1 1    4  -28    4 o  424.174   15.511  2097.48  150.570  2097.48  150.570   0.0000   0.0000  424.174   15.511  ?   ?  0.000000 15.51051 
1 1 1    4  -28    5 o  114.144   8.8903  151.013   23.080  151.013   23.080   0.0000   0.0000  114.144   8.8903  ?   ?  0.000000 8.890278 
1 1 1    4  -28    6 o   54.543   7.2095   34.807   8.7940   35.985   12.799   33.754   12.103   54.920   10.549   53.189   10.298 1.730953 14.74251 
1 1 1    4  -28    7 o  267.781   7.9203  826.167   48.567  852.392   69.266  800.804   68.117  271.319   11.160  262.926   11.328 8.392883 15.90182 
1 1 1    4  -28    8 o  183.979   6.6458  389.686   27.984  394.492   40.416  385.260   38.784  184.679   9.5791  182.547   9.2985 2.131668 13.34995 
1 1 1    4  -28    9 o  136.001   6.1561  213.022   19.143  238.763   28.065  190.623   26.179  143.695   8.5584  128.279   8.9585 15.41586 12.38955 
1 1 1    4  -28   10 o  300.386   11.944  1046.93   82.084   0.0000   0.0000  1046.93   82.084  ?   ?   300.386   11.944 0.000000 11.94396 
1 1 1    4  -28   11 o  238.558   10.433  659.070   56.919   0.0000   0.0000  659.070   56.919  ?   ?   238.558   10.433 0.000000 10.43308 
1 1 1    4  -28   12 f  132.736   6.0930  202.983   18.491  233.977   26.864  175.078   25.490  142.242   8.2742  122.844   9.1164 19.39754 12.31138 
1 1 1    4  -28   13 o  167.794   6.4406  324.334   24.728  381.204   35.704  271.906   34.281  181.592   8.6012  153.081   9.8205 28.51073 13.05455 
1 1 1    4  -28   14 o  127.307   6.0726  186.805   17.671  204.113   25.720  171.328   24.321  132.747   8.4963  121.526   8.7894 11.22136 12.22454 
1 1 1    4  -28   15 o  116.342   8.6472  157.085   22.898  157.085   22.898   0.0000   0.0000  116.342   8.6472  ?   ?  0.000000 8.647182 
1 1 1    4  -28   16 o  107.644   5.9856  133.696   14.712  160.251   21.717  111.171   20.001  117.583   8.1064   97.680   9.0344 19.90254 12.13808 
1 1 1    4  -28   18 o   74.990   8.9354   65.921   15.059   65.921   15.059   0.0000   0.0000   74.990   8.9354  ?   ?  0.000000 8.935360 
1 1 1    4  -28   19 o   94.154   6.1057  102.477   13.108  130.232   19.349   78.935   17.820  105.898   8.0300   81.992   9.6661 23.90584 12.56641 
1 1 1    4  -28   20 o  107.524   6.1018  133.546   14.979  128.160   21.854  138.319   20.571  104.810   9.1882  109.087   8.2878 -4.276787 12.37382 
1 1 1    4  -28   21 o   83.837   6.5881   81.516   12.560   70.908   17.579   92.578   17.952   77.499   10.138   88.973   8.9215 -11.47446 13.50434 
1 1 1    4  -28   22 o  235.281   10.652  646.004   57.306   0.0000   0.0000  646.004   57.306  ?   ?   235.281   10.652 0.000000 10.65223 
1 1 1    4  -28   23 o  121.317   9.1525  171.819   25.267   0.0000   0.0000  171.819   25.267  ?   ?   121.317   9.1525 0.000000 9.152494 
1 1 1    4  -28   24 o  338.791   9.2794  1335.66   72.002  1317.63  102.009  1353.56  101.643  333.827   13.357  338.533   13.122 -4.706390 18.72396 
1 1 1    4  -28   25 o  159.659   6.7015  295.091   24.473  307.224   35.058  283.558   34.180  162.127   9.4740  155.688   9.6237 6.438812 13.50454 
1 1 1    4  -28   26 o   91.144   6.8998   96.702   14.309  104.707   20.952   89.703   19.590   94.142   9.8542   87.022   10.001 7.119919 14.04040 
1 1 1    4  -28   27 o   94.367   6.8813  103.752   14.784  119.169   21.548   90.041   20.322  100.481   9.4663   86.949   10.401 13.53264 14.06404 
1 1 1    4  -28   28 o  100.657   6.5737  118.009   15.086  117.985   22.422  118.030   20.391   99.640   9.9491   99.981   8.9926 -0.3409653 13.41085 
1 1 1    4  -28   29 o  177.795   9.9390  375.146   40.349  375.146   40.349   0.0000   0.0000  177.795   9.9390  ?   ?  0.000000 9.939020 
1 1 1    4  -28   30 o  139.938   6.5333  228.683   20.901  220.219   29.358  237.381   29.762  135.942   9.4800  141.295   9.2392 -5.352600 13.23754 
1 1 1    4  -28   31 o   56.199   8.1132   37.984   10.150   67.083   15.806   17.563   13.241   74.460   9.4742   38.344   12.820 36.11573 15.94051 
1 1 1    4  -28   32 o  129.876   9.4127  203.387   27.835   0.0000   0.0000  203.387   27.835  ?   ?   129.876   9.4127 0.000000 9.412656 
1 1 1    4  -28   33 o   88.880   9.1877   96.121   18.451   0.0000   0.0000   96.121   18.451  ?   ?    88.880   9.1877 0.000000 9.187676 
1 1 1    4  -28   34 o   75.722   6.8430   68.413   11.750   67.012   16.433   69.880   16.809   73.337   10.037   74.909   10.041 -1.571960 14.19769 
1 1 1    4  -28   35 o   66.929   7.4661   54.253   11.260   66.771   16.353   42.967   15.528   72.848   10.061   56.977   12.252 15.87063 15.85366 
1 1 1    4  -28   36 o   37.845   9.7712   18.548   8.5354   0.8690   12.620   33.454   11.588   26.025   11.323   50.808   10.302 -24.78304 15.30780 
1 1 1    4  -28   37 o   35.275   9.5629   16.225   7.9254   21.172   10.871   10.612   11.579   39.593   11.376   30.867   11.777 8.726131 16.37402 
1 1 1    4  -28   38 o   45.507   12.839   29.539   13.973   29.539   13.973   0.0000   0.0000   45.507   12.839  ?   ?  0.000000 12.83891 
1 1 1    4  -28   39 o   33.540   11.509   14.982   10.677   14.982   10.677   0.0000   0.0000   33.540   11.509  ?   ?  0.000000 11.50949 
1 1 1    4  -27    0 o  189.884   6.7834  414.863   29.481  458.163   41.914  372.469   41.473  199.251   9.2009  179.474   10.121 19.77733 13.67828 
1 1 1    4  -27    1 o  167.818   6.5345  324.051   25.091  348.869   35.938  300.450   35.046  173.838   9.0493  161.224   9.5247 12.61397 13.13807 
1 1 1    4  -27    2 o  152.970   6.3632  269.269   22.266  280.354   32.056  258.935   30.950  155.791   9.0142  149.695   9.0613 6.096176 12.78132 
1 1 1    4  -27    3 o  357.840   9.5401  1476.06   78.191  1455.22  111.045  1496.56  110.118  354.243   13.700  359.339   13.391 -5.095123 19.15744 
1 1 1    4  -27    4 o   55.136   7.2197   35.536   8.9065   37.987   12.584   33.077   12.607   56.577   10.072   52.601   10.817 3.976082 14.77969 
1 1 1    4  -27    5 o  246.754   7.5853  700.791   42.857  732.965   61.280  669.989   59.959  251.866   10.637  240.736   10.893 11.13039 15.22518 
1 1 1    4  -27    6 o  282.026   11.682  920.228   75.362  920.228   75.362   0.0000   0.0000  282.026   11.682  ?   ?  0.000000 11.68159 
1 1 1    4  -27    7 o  168.699   6.4519  327.461   24.906  351.544   36.107  305.601   34.399  174.486   9.0577  162.624   9.2654 11.86201 12.95722 
1 1 1    4  -27    8 f  154.570   6.3014  274.948   22.282  298.340   32.427  254.025   30.668  160.724   8.8349  148.238   9.0681 12.48683 12.66043 
1 1 1    4  -27    9 o  120.465   6.0428  167.122   16.634  170.568   24.541  164.193   22.625  121.377   8.8812  119.148   8.3358 2.229660 12.18039 
1 1 1    4  -27   10 o  218.349   7.0691  548.769   35.338  584.002   50.533  515.049   49.436  224.826   9.8283  211.035   10.249 13.79108 14.20001 
1 1 1    4  -27   11 o   53.378   8.8054   33.681   10.399   0.0000   0.0000   33.681   10.399  ?   ?    53.378   8.8054 0.000000 8.805357 
1 1 1    4  -27   12 o  348.355   13.210  1409.81  105.301   0.0000   0.0000  1409.81  105.301  ?   ?   348.355   13.210 0.000000 13.20988 
1 1 1    4  -27   13 o  128.483   6.0118  190.132   17.658  186.921   25.446  193.114   24.524  127.041   8.7916  129.206   8.3237 -2.165161 12.10692 
1 1 1    4  -27   14 o  304.766   12.251  1078.76   85.420  1078.76   85.420   0.0000   0.0000  304.766   12.251  ?   ?  0.000000 12.25122 
1 1 1    4  -27   15 o  259.610   7.7557  777.028   46.105  826.797   65.903  729.320   64.524  267.087   10.786  250.697   11.256 16.38988 15.58937 
1 1 1    4  -27   16 o  128.356   8.4481  190.836   24.720   0.0000   0.0000  190.836   24.720  ?   ?   128.356   8.4481 0.000000 8.448125 
1 1 1    4  -27   17 o  259.128   7.7666  774.678   46.085  806.840   65.731  743.586   64.630  263.637   10.899  252.993   11.171 10.64381 15.60747 
1 1 1    4  -27   18 o  279.294   11.645  907.668   74.397  907.668   74.397   0.0000   0.0000  279.294   11.645  ?   ?  0.000000 11.64526 
1 1 1    4  -27   19 o  281.915   11.719  925.670   75.572  925.670   75.572   0.0000   0.0000  281.915   11.719  ?   ?  0.000000 11.71905 
1 1 1    4  -27   20 o   95.191   6.0727  104.710   13.183  113.963   19.381   96.742   17.984   98.934   8.6316   91.077   8.7197 7.856369 12.26940 
1 1 1    4  -27   21 o   37.155   8.1759   16.565   6.7745   9.4217   10.847   21.133   8.6744   31.532   11.523   41.920   9.2725 -10.38839 14.79028 
1 1 1    4  -27   22 o   91.905   6.4381   97.790   13.479  100.134   18.825   95.324   19.307   92.577   8.9831   90.206   9.4778 2.370117 13.05849 
1 1 1    4  -27   23 o   83.706   9.0102   82.103   17.018   0.0000   0.0000   82.103   17.018  ?   ?    83.706   9.0102 0.000000 9.010204 
1 1 1    4  -27   24 o  168.537   9.4704  330.919   36.443   0.0000   0.0000  330.919   36.443  ?   ?   168.537   9.4704 0.000000 9.470393 
1 1 1    4  -27   25 o   15.922   7.4252  -6.2529   6.6465  -6.4456   8.9483  -6.0159   9.9267   19.308   8.8663   20.829   9.4781 -1.520134 12.97870 
1 1 1    4  -27   26 o  122.791   6.6148  174.653   18.552  203.343   26.869  148.518   25.645  131.975   8.9337  112.404   10.059 19.57136 13.45307 
1 1 1    4  -27   27 o  104.010   6.5437  125.554   15.524  128.578   21.893  122.496   22.015  104.633   9.2213  102.028   9.5225 2.605003 13.25562 
1 1 1    4  -27   28 o  197.392   7.0340  452.267   31.779  468.561   44.847  435.835   45.037  199.744   9.8242  192.423   10.247 7.321136 14.19546 
1 1 1    4  -27   29 o   43.815   9.3769   23.346   9.1340   16.789   14.888   27.304   11.567   38.996   13.581   47.152   10.916 -8.155201 17.42417 
1 1 1    4  -27   30 o   65.020   11.769   51.969   16.896   51.969   16.896   0.0000   0.0000   65.020   11.769  ?   ?  0.000000 11.76852 
1 1 1    4  -27   31 o   76.999   6.6877   69.624   11.688   76.083   16.907   63.711   16.176   79.612   9.4476   72.569   9.9882 7.042465 13.74850 
1 1 1    4  -27   32 o   34.319   10.368   14.354   8.8434   16.438   13.249   12.679   11.876   37.483   12.822   33.983   12.104 3.500107 17.63280 
1 1 1    4  -27   33 o  129.114   6.5129  195.867   19.215  213.969   27.702  179.081   26.676  133.434   9.1108  121.686   9.6414 11.74762 13.26510 
1 1 1    4  -27   34 o  163.240   9.8382  324.731   36.645   0.0000   0.0000  324.731   36.645  ?   ?   163.240   9.8382 0.000000 9.838160 
1 1 1    4  -27   35 o   67.930   7.3846   55.524   11.315   46.300   16.374   63.956   15.654   59.495   12.407   71.759   9.7693 -12.26404 15.79178 
1 1 1    4  -27   36 o   46.717   8.9296   27.399   9.2148   17.531   13.511   35.981   12.600   37.278   12.940   52.779   10.779 -15.50032 16.84118 
1 1 1    4  -27   37 o   73.618   10.728   69.910   17.574   69.910   17.574   0.0000   0.0000   73.618   10.728  ?   ?  0.000000 10.72823 
1 1 1    4  -27   38 o   47.554   9.1464   29.022   9.6090   41.878   14.009   17.598   13.205   55.931   11.315   36.482   12.784 19.44930 17.07224 
1 1 1    4  -27   40 o   56.847   11.838   44.937   14.925   44.937   14.925   0.0000   0.0000   56.847   11.838  ?   ?  0.000000 11.83802 
1 1 1    4  -26    0 o  156.692   9.0743  283.468   32.456   0.0000   0.0000  283.468   32.456  ?   ?   156.692   9.0743 0.000000 9.074272 
1 1 1    4  -26    1 o  217.947   7.1650  546.373   35.750  582.159   50.853  511.405   50.269  224.629   9.8996  210.427   10.453 14.20212 14.39708 
1 1 1    4  -26    2 o  414.212   10.626  1978.35  100.818  1887.65  142.949  2068.11  142.210  403.250   15.492  422.370   14.710 -19.12000 21.36312 
1 1 1    4  -26    3 o  257.485   7.7487  762.769   45.686  764.087   65.149  761.493   64.084  257.211   11.075  256.801   10.910 0.4092407 15.54646 
1 1 1    4  -26    4 o  393.842   10.206  1787.89   92.067  1790.94  130.698  1784.90  129.711  393.055   14.530  392.417   14.443 0.6380615 20.48743 
1 1 1    4  -26    5 f  182.853   6.6567  384.563   27.857  386.731   39.848  382.491   38.959  183.041   9.5292  182.053   9.3665 0.9873505 13.36176 
1 1 1    4  -26    6 o  255.677   7.6777  752.118   44.950  806.923   64.282  699.679   62.879  264.391   10.628  246.071   11.176 18.32004 15.42220 
1 1 1    4  -26    7 o  232.962   10.588  626.800   56.396  626.800   56.396   0.0000   0.0000  232.962   10.588  ?   ?  0.000000 10.58774 
1 1 1    4  -26    8 o   53.916   10.885   34.713   12.989   34.713   12.989   0.0000   0.0000   53.916   10.885  ?   ?  0.000000 10.88458 
1 1 1    4  -26    9 o  211.896   6.9876  516.524   33.897  475.469   48.442  555.909   47.448  202.826   10.454  219.512   9.4509 -16.68633 14.09256 
1 1 1    4  -26   10 o  139.579   6.0670  224.177   19.367  216.937   27.789  231.013   27.005  136.994   8.8968  141.454   8.3651 -4.459229 12.21178 
1 1 1    4  -26   11 o  244.158   7.4648  686.082   41.733  728.991   59.600  644.806   58.456  251.217   10.371  236.157   10.826 15.05962 14.99245 
1 1 1    4  -26   12 o  440.876   15.804  2263.55  159.465   0.0000   0.0000  2263.55  159.465  ?   ?   440.876   15.804 0.000000 15.80350 
1 1 1    4  -26   14 o  155.017   6.2361  276.590   22.116  286.870   31.691  266.832   30.878  157.555   8.8091  151.921   8.9052 5.633667 12.52607 
1 1 1    4  -26   15 o  121.850   8.3442  171.814   23.168   0.0000   0.0000  171.814   23.168  ?   ?   121.850   8.3442 0.000000 8.344246 
1 1 1    4  -26   16 o  232.397   7.3289  622.202   38.996  637.193   55.753  607.844   54.564  234.588   10.393  229.106   10.416 5.481934 14.71437 
1 1 1    4  -26   17 o   97.588   5.8480  109.854   13.023  119.772   19.011  101.084   17.876  101.614   8.2314   93.263   8.4527 8.351761 11.79851 
1 1 1    4  -26   18 o   33.011   8.1342   13.060   6.1151   32.171   9.1484  -2.3756   8.2219   52.262   7.8806   20.458   9.0131 31.80381 11.97245 
1 1 1    4  -26   19 o  117.640   5.9801  159.568   16.074  178.151   23.094  142.104   22.387  124.017   8.1685  110.582   8.9065 13.43434 12.08513 
1 1 1    4  -26   20 o  205.219   9.9299  488.632   46.577  488.632   46.577   0.0000   0.0000  205.219   9.9299  ?   ?  0.000000 9.929907 
1 1 1    4  -26   21 o   74.172   6.0793   63.729   10.246   68.861   14.820   59.030   14.182   76.741   8.5701   70.917   8.9205 5.824066 12.37019 
1 1 1    4  -26   22 o  142.996   6.2416  235.867   20.411  264.648   29.537  209.562   28.239  151.079   8.5634  134.252   9.2315 16.82719 12.59179 
1 1 1    4  -26   23 o   29.765   9.6973   9.9139   7.5929   20.371   10.217  -2.9839   11.347   41.118   10.728   24.100   10.604 17.01812 15.08445 
1 1 1    4  -26   24 o  162.893   9.3813  308.658   34.884   0.0000   0.0000  308.658   34.884  ?   ?   162.893   9.3813 0.000000 9.381288 
1 1 1    4  -26   25 o  141.736   9.2089  234.025   29.760   0.0000   0.0000  234.025   29.760  ?   ?   141.736   9.2089 0.000000 9.208875 
1 1 1    4  -26   26 o  104.980   6.3477  127.592   15.205   99.742   20.806  159.513   22.275   92.031   10.024  117.029   8.3580 -24.99709 13.05101 
1 1 1    4  -26   27 o  149.529   6.5152  258.644   22.280  242.133   31.267  275.674   31.755  143.914   9.5310  153.741   9.0499 -9.826965 13.14313 
1 1 1    4  -26   28 o  304.270   8.7075  1077.86   60.674  1104.50   85.960  1051.41   85.654  305.678   12.292  298.027   12.565 7.651642 17.57759 
1 1 1    4  -26   29 o   38.256   10.050   17.780   8.9261   27.307   14.574   12.061   11.292   47.161   13.042   33.709   11.821 13.45245 17.60225 
1 1 1    4  -26   30 o  196.327   10.102  454.978   45.312   0.0000   0.0000  454.978   45.312  ?   ?   196.327   10.102 0.000000 10.10166 
1 1 1    4  -26   31 o  102.254   9.7887  124.545   22.666  124.545   22.666   0.0000   0.0000  102.254   9.7887  ?   ?  0.000000 9.788727 
1 1 1    4  -26   32 o  129.446   6.4844  195.660   19.181  173.860   26.861  218.344   27.400  120.580   9.8017  135.707   8.8557 -15.12756 13.20973 
1 1 1    4  -26   33 o  120.837   6.5726  171.157   18.138  175.311   25.983  167.208   25.333  120.895   9.4501  118.059   9.4388 2.835747 13.35650 
1 1 1    4  -26   34 o   52.462   7.6966   33.169   8.9812   28.492   13.165   37.242   12.284   47.151   12.115   54.750   10.161 -7.598515 15.81194 
1 1 1    4  -26   35 o   33.049   11.771   12.393   11.232   0.0000   0.0000   12.393   11.232  ?   ?    33.049   11.771 0.000000 11.77133 
1 1 1    4  -26   36 o   33.801   12.286   13.039   12.308   13.039   12.308   0.0000   0.0000   33.801   12.286  ?   ?  0.000000 12.28617 
1 1 1    4  -26   37 o   26.405   9.7184   7.3714   7.7375   13.248   11.610   2.6750   10.378   33.386   11.959   25.146   10.584 8.240314 15.96978 
1 1 1    4  -26   38 o   40.662   12.120   22.315   12.145   0.0000   0.0000   22.315   12.145  ?   ?    40.662   12.120 0.000000 12.12037 
1 1 1    4  -26   39 o   83.519   6.9656   84.780   13.215   87.271   18.794   82.343   18.586   82.200   10.192   79.616   10.434 2.584328 14.58571 
1 1 1    4  -26   40 o   13.117   6.2663  -6.5275   5.2896   4.4739   7.8485 -15.6838   7.1601   23.584   9.4834   12.933   6.4097 10.65070 11.44639 
1 1 1    4  -26   41 o   79.915   10.650   85.348   19.026   85.348   19.026   0.0000   0.0000   79.915   10.650  ?   ?  0.000000 10.65026 
1 1 1    4  -25    0 o  317.302   12.457  1163.11   90.439   0.0000   0.0000  1163.11   90.439  ?   ?   317.302   12.457 0.000000 12.45748 
1 1 1    4  -25    1 o  378.899   14.070  1660.94  122.005   0.0000   0.0000  1660.94  122.005  ?   ?   378.899   14.070 0.000000 14.07049 
1 1 1    4  -25    2 o  189.598   6.7274  413.298   29.194  413.567   41.638  413.037   40.943  189.358   9.6236  189.255   9.4670 0.1027527 13.49954 
1 1 1    4  -25    3 o   83.763   6.1267   80.970   11.683   68.202   16.884   92.702   16.184   76.362   9.8758   89.466   7.9743 -13.10361 12.69329 
1 1 1    4  -25    4 o  180.489   6.6232  374.552   27.358  373.430   39.079  375.630   38.311  179.924   9.5083  180.481   9.2910 -0.5565033 13.29399 
1 1 1    4  -25    5 o  207.103   6.9217  493.129   32.816  542.623   47.143  446.602   45.708  216.978   9.5008  196.721   10.170 20.25658 13.91739 
1 1 1    4  -25    6 o  192.127   6.7158  424.398   29.533  481.575   42.567  371.330   41.010  204.425   9.1061  179.344   10.014 25.08093 13.53549 
1 1 1    4  -25    7 o   96.632   5.9317  107.591   13.077  108.714   19.523  106.677   17.611   96.825   8.8947   96.004   8.0770 0.8204651 12.01470 
1 1 1    4  -25    8 o  136.206   8.6698  214.194   26.930  214.194   26.930   0.0000   0.0000  136.206   8.6698  ?   ?  0.000000 8.669773 
1 1 1    4  -25    9 o   46.947   9.4013   26.262   9.7649   26.262   9.7649   0.0000   0.0000   46.947   9.4013  ?   ?  0.000000 9.401299 
1 1 1    4  -25   10 o  235.371   7.3372  637.212   39.541  599.044   56.437  674.012   55.417  227.732   10.841  241.722   10.022 -13.99001 14.76430 
1 1 1    4  -25   11 f  283.677   8.1454  926.142   52.916  880.754   75.387  970.222   74.294  275.987   11.944  289.839   11.203 -13.85211 16.37525 
1 1 1    4  -25   12 o  221.175   10.173  564.864   51.440  564.864   51.440   0.0000   0.0000  221.175   10.173  ?   ?  0.000000 10.17262 
1 1 1    4  -25   13 o  225.047   10.089  584.848   51.920   0.0000   0.0000  584.848   51.920  ?   ?   225.047   10.089 0.000000 10.08947 
1 1 1    4  -25   14 f  439.133   15.743  2244.28  158.223   0.0000   0.0000  2244.28  158.223  ?   ?   439.133   15.743 0.000000 15.74268 
1 1 1    4  -25   15 o  135.270   6.0397  210.613   18.682  233.543   26.830  189.034   26.028  142.210   8.2654  127.805   8.9402 14.40587 12.17558 
1 1 1    4  -25   16 o   99.296   5.8552  113.655   13.269  121.611   19.181  106.353   18.375  102.453   8.2359   95.737   8.4596 6.716911 11.80658 
1 1 1    4  -25   17 o  200.647   9.6251  465.509   44.144   0.0000   0.0000  465.509   44.144  ?   ?   200.647   9.6251 0.000000 9.625093 
1 1 1    4  -25   18 o   77.092   6.1552   68.751   10.788   89.831   16.152   51.773   14.495   87.940   8.1028   66.259   9.8411 21.68076 12.74765 
1 1 1    4  -25   19 o  246.221   7.5459  698.804   42.542  771.513   60.696  628.591   59.645  258.118   10.278  232.713   11.213 25.40413 15.21111 
1 1 1    4  -25   20 o  220.558   7.1620  560.748   36.164  612.661   51.640  510.784   50.662  229.993   9.8169  209.787   10.568 20.20599 14.42431 
1 1 1    4  -25   21 o  294.984   11.991  1012.88   80.919  1012.88   80.919   0.0000   0.0000  294.984   11.991  ?   ?  0.000000 11.99111 
1 1 1    4  -25   22 o  157.354   9.1976  287.255   33.034  287.255   33.034   0.0000   0.0000  157.354   9.1976  ?   ?  0.000000 9.197637 
1 1 1    4  -25   23 o  180.028   6.6424  373.827   27.367  375.853   39.130  371.888   38.288  179.927   9.5207  179.011   9.3625 0.9165497 13.35288 
1 1 1    4  -25   24 f  149.724   6.4396  258.691   22.051  264.940   31.124  252.393   31.247  151.040   9.0301  147.350   9.2977 3.690796 12.96108 
1 1 1    4  -25   25 o   99.690   9.3008  116.146   21.010   0.0000   0.0000  116.146   21.010  ?   ?    99.690   9.3008 0.000000 9.300829 
1 1 1    4  -25   27 o  154.371   6.5338  275.456   23.070  258.859   32.386  292.553   32.871  148.930   9.5359  158.489   9.0853 -9.558731 13.17102 
1 1 1    4  -25   28 o  154.918   6.5103  277.560   23.069  238.277   32.091  319.569   33.186  142.672   9.8726  165.664   8.7695 -22.99257 13.20501 
1 1 1    4  -25   29 o   59.261   7.9456   41.446   10.523   46.930   16.487   37.677   13.668   62.141   12.008   55.744   11.086 6.396793 16.34328 
1 1 1    4  -25   30 o   84.256   6.8185   82.746   13.058   64.894   18.238  101.520   18.703   73.450   11.184   92.883   8.8923 -19.43315 14.28828 
1 1 1    4  -25   31 o   71.686   7.1820   60.289   11.644   58.432   17.764   61.688   15.418   69.326   11.586   71.892   9.5944 -2.566681 15.04274 
1 1 1    4  -25   32 o  119.620   9.5791  169.857   26.049  169.857   26.049   0.0000   0.0000  119.620   9.5791  ?   ?  0.000000 9.579081 
1 1 1    4  -25   33 o  198.978   10.313  473.940   46.881  473.940   46.881   0.0000   0.0000  198.978   10.313  ?   ?  0.000000 10.31276 
1 1 1    4  -25   34 o   32.469   9.5059   12.859   7.5261   25.991   11.452   2.8766   9.9850   45.479   11.087   25.436   10.517 20.04293 15.28172 
1 1 1    4  -25   35 o   38.005   12.804   17.490   13.208   17.490   13.208   0.0000   0.0000   38.005   12.804  ?   ?  0.000000 12.80431 
1 1 1    4  -25   36 o   43.657   11.138   24.446   11.181   0.0000   0.0000   24.446   11.181  ?   ?    43.657   11.138 0.000000 11.13779 
1 1 1    4  -25   37 o   53.902   7.8436   35.443   9.4081   31.118   14.530   38.564   12.345   48.312   12.884   55.243   10.121 -6.930599 16.38372 
1 1 1    4  -25   38 o   31.007   9.2278   12.092   7.0444   8.5471   10.283   15.226   9.6697   29.039   11.094   34.539   10.913 -5.500771 15.56190 
1 1 1    4  -25   39 o   59.306   7.8700   43.431   10.436   39.941   15.029   46.681   14.502   54.139   12.380   59.608   11.018 -5.469154 16.57290 
1 1 1    4  -25   40 o   80.572   6.9135   78.953   12.646   62.162   17.974   95.415   17.797   67.687   12.024   86.902   9.0666 -19.21536 15.05915 
1 1 1    4  -25   41 o   76.752   7.2562   72.447   12.616   69.818   16.630   76.011   19.363   73.022   10.213   74.897   11.656 -1.875000 15.49783 
1 1 1    4  -25   42 o   51.226   12.381   37.700   14.377   37.700   14.377   0.0000   0.0000   51.226   12.381  ?   ?  0.000000 12.38147 
1 1 1    4  -24    0 o  126.168   6.1405  183.126   17.707  209.360   25.368  158.200   24.728  134.742   8.2523  116.943   9.3004 17.79877 12.43372 
1 1 1    4  -24    1 o  263.991   11.089  803.502   66.959   0.0000   0.0000  803.502   66.959  ?   ?   263.991   11.089 0.000000 11.08885 
1 1 1    4  -24    2 o  104.167   8.5981  125.520   20.349   0.0000   0.0000  125.520   20.349  ?   ?   104.167   8.5981 0.000000 8.598099 
1 1 1    4  -24    3 o  333.364   9.0209  1278.15   68.876  1357.36   97.859  1200.40   96.958  343.023   12.465  322.435   13.145 20.58807 18.11538 
1 1 1    4  -24    4 o  126.738   6.0180  184.746   17.435  211.577   25.424  160.926   23.955  135.464   8.2256  118.000   8.9216 17.46349 12.13490 
1 1 1    4  -24    5 o  292.981   8.2884  986.927   55.613  1021.25   79.297  953.701   78.015  297.595   11.646  287.536   11.861 10.05856 16.62254 
1 1 1    4  -24    6 o  109.543   5.9880  138.121   14.980  152.786   22.013  125.473   20.443  115.011   8.4073  104.139   8.6410 10.87195 12.05615 
1 1 1    4  -24    7 o   86.118   5.7123   85.477   11.214   86.955   16.164   84.106   15.569   86.608   8.2406   85.185   8.0689 1.422981 11.53320 
1 1 1    4  -24    8 o  321.717   8.7786  1190.53   64.683  1239.66   92.075  1142.66   90.888  327.750   12.276  314.585   12.629 13.16516 17.61214 
1 1 1    4  -24    9 o  388.001   14.344  1741.16  127.368  1741.16  127.368   0.0000   0.0000  388.001   14.344  ?   ?  0.000000 14.34426 
1 1 1    4  -24   10 o  271.681   11.319  851.721   70.343  851.721   70.343   0.0000   0.0000  271.681   11.319  ?   ?  0.000000 11.31924 
1 1 1    4  -24   11 f  324.275   12.642  1215.04   93.798  1215.04   93.798   0.0000   0.0000  324.275   12.642  ?   ?  0.000000 12.64188 
1 1 1    4  -24   12 o  231.447   7.2586  616.018   38.465  625.514   54.922  606.875   53.888  232.841   10.315  229.345   10.276 3.496414 14.55977 
1 1 1    4  -24   13 o  107.492   8.1641  133.607   19.967   0.0000   0.0000  133.607   19.967  ?   ?   107.492   8.1641 0.000000 8.164070 
1 1 1    4  -24   14 o  287.305   8.1965  950.055   53.930  944.059   76.789  955.890   75.757  285.778   11.746  287.613   11.513 -1.835449 16.44771 
1 1 1    4  -24   15 o  151.086   8.6362  263.525   29.788   0.0000   0.0000  263.525   29.788  ?   ?   151.086   8.6362 0.000000 8.636225 
1 1 1    4  -24   16 o  249.767   10.675  720.925   60.981   0.0000   0.0000  720.925   60.981  ?   ?   249.767   10.675 0.000000 10.67486 
1 1 1    4  -24   17 o  193.427   6.7111  430.528   29.713  443.138   42.326  418.276   41.722  195.871   9.4542  190.261   9.5967 5.609329 13.47139 
1 1 1    4  -24   18 o  162.787   6.3506  305.003   23.654  328.399   33.878  282.749   33.040  168.614   8.7949  156.355   9.2594 12.25964 12.77056 
1 1 1    4  -24   19 o  282.965   8.1497  922.903   52.811  987.333   75.194  860.186   74.188  291.957   11.256  272.307   11.913 19.64926 16.38958 
1 1 1    4  -24   20 o  338.674   13.120  1334.45  101.666  1334.45  101.666   0.0000   0.0000  338.674   13.120  ?   ?  0.000000 13.11950 
1 1 1    4  -24   21 o  127.664   6.0124  187.804   17.547  180.571   25.205  194.606   24.442  124.785   8.8687  129.662   8.2661 -4.876984 12.12363 
1 1 1    4  -24   22 o   50.657   11.007   30.876   12.416   30.876   12.416   0.0000   0.0000   50.657   11.007  ?   ?  0.000000 11.00703 
1 1 1    4  -24   23 o  296.959   12.068  1027.34   81.986  1027.34   81.986   0.0000   0.0000  296.959   12.068  ?   ?  0.000000 12.06841 
1 1 1    4  -24   24 o  106.273   5.9798  130.368   14.510  118.507   20.713  141.797   20.332  100.834   9.0569  110.541   8.0791 -9.707451 12.13670 
1 1 1    4  -24   25 o  255.549   7.7603  754.498   45.410  754.987   64.377  754.013   64.062  254.601   11.056  254.454   11.008 0.1470795 15.60199 
1 1 1    4  -24   26 o  135.777   6.3921  212.865   19.840  220.890   27.815  204.553   28.307  137.864   8.8478  132.532   9.3776 5.331406 12.89273 
1 1 1    4  -24   27 o   89.436   9.5295   93.847   19.238   0.0000   0.0000   93.847   19.238  ?   ?    89.436   9.5295 0.000000 9.529458 
1 1 1    4  -24   28 o  153.425   6.5222  272.073   22.887  256.441   32.116  288.205   32.626  148.250   9.4998  157.313   9.0855 -9.062531 13.14503 
1 1 1    4  -24   29 o  414.168   10.764  2006.18  102.113  1950.57  144.271  2062.01  144.548  403.971   15.608  415.816   15.189 -11.84460 21.77913 
1 1 1    4  -24   30 o   80.579   7.1482   75.737   13.068   61.059   19.046   88.793   17.962   71.064   12.126   86.848   9.1598 -15.78451 15.19654 
1 1 1    4  -24   31 o   60.367   8.3150   43.184   11.202   54.331   16.500   33.654   15.257   67.094   11.116   52.213   12.838 14.88160 16.98160 
1 1 1    4  -24   32 o   80.826   7.1155   76.476   13.050   70.075   18.896   82.312   18.044   76.189   11.149   83.181   9.6409 -6.992363 14.73904 
1 1 1    4  -24   33 o  105.382   9.7044  132.251   23.181  132.251   23.181   0.0000   0.0000  105.382   9.7044  ?   ?  0.000000 9.704357 
1 1 1    4  -24   34 o  119.757   9.1445  170.830   24.915  170.830   24.915   0.0000   0.0000  119.757   9.1445  ?   ?  0.000000 9.144546 
1 1 1    4  -24   35 o   24.614   10.702  -0.7995   11.261  -0.7995   11.261   0.0000   0.0000   24.614   10.702  ?   ?  0.000000 10.70238 
1 1 1    4  -24   36 o   47.975   8.8373   28.310   9.3612   21.962   13.808   33.709   12.734   41.595   13.027   51.597   11.096 -10.00147 17.11239 
1 1 1    4  -24   37 o   40.875   12.055   21.537   12.066   0.0000   0.0000   21.537   12.066  ?   ?    40.875   12.055 0.000000 12.05506 
1 1 1    4  -24   38 o   24.443   9.4728   5.2268   7.5732   2.9444   11.372   7.0456   10.152   26.336   11.081   28.003   10.935 -1.667120 15.56811 
1 1 1    4  -24   39 o   45.696   8.5629   26.194   8.6406   20.093   11.773   33.315   12.721   38.969   12.001   50.264   11.314 -11.29525 16.49313 
1 1 1    4  -24   40 o   52.210   9.1938   34.738   10.602   28.666   14.216   42.349   15.915   45.311   13.006   55.374   12.795 -10.06331 18.24409 
1 1 1    4  -24   41 o   41.492   10.275   22.919   9.7213   26.467   12.960   18.356   14.699   43.495   12.397   37.055   13.433 6.440128 18.27892 
1 1 1    4  -24   42 o   22.740   9.4432   3.1232   8.0974   10.749   10.478  -8.1820   12.758   30.089   11.265   21.904   10.239 8.185263 15.22257 
1 1 1    4  -24   43 o   28.638   11.800   7.7625   12.509   7.7625   12.509   0.0000   0.0000   28.638   11.800  ?   ?  0.000000 11.79990 
1 1 1    4  -23    0 o   89.929   6.0101   93.203   12.319   69.526   16.969  119.590   17.914   77.164   9.8142  101.767   7.7364 -24.60294 12.49683 
1 1 1    4  -23    1 o  382.158   9.9528  1679.61   87.120  1782.47  123.446  1577.55  122.969  393.110   13.719  369.649   14.540 23.46060 19.99045 
1 1 1    4  -23    2 o  101.537   5.9965  118.697   13.896  105.424   19.924  131.268   19.390   95.353   9.2300  106.627   7.9907 -11.27386 12.20838 
1 1 1    4  -23    3 o  127.507   8.3265  187.487   24.205   0.0000   0.0000  187.487   24.205  ?   ?   127.507   8.3265 0.000000 8.326459 
1 1 1    4  -23    4 f   36.148   9.2072   15.588   7.6496   0.0000   0.0000   15.588   7.6496  ?   ?    36.148   9.2072 0.000000 9.207177 
1 1 1    4  -23    5 o  629.472   14.932  4568.84  215.479  4887.17  305.328  4252.97  304.141  649.002   20.548  604.856   21.971 44.14642 30.08215 
1 1 1    4  -23    6 o  595.450   14.266  4086.63  194.736  3963.66  275.980  4208.58  274.821  584.312   20.636  602.370   19.929 -18.05823 28.68782 
1 1 1    4  -23    7 o  323.970   8.7934  1206.53   65.247  1311.57   92.879  1104.18   91.679  337.372   12.028  309.379   12.955 27.99341 17.67813 
1 1 1    4  -23    8 o  130.154   5.9375  194.773   17.669  195.052   25.371  194.511   24.622  130.031   8.5587  129.873   8.3136 0.1576843 11.93182 
1 1 1    4  -23    9 o  303.376   8.4445  1058.06   58.672  1083.41   83.538  1033.38   82.424  306.550   11.910  299.360   12.035 7.190582 16.93190 
1 1 1    4  -23   10 o  340.553   13.040  1338.55  101.615  1338.55  101.615   0.0000   0.0000  340.553   13.040  ?   ?  0.000000 13.03995 
1 1 1    4  -23   11 o  104.634   8.3958  126.597   19.970  126.597   19.970   0.0000   0.0000  104.634   8.3958  ?   ?  0.000000 8.395778 
1 1 1    4  -23   12 o   83.284   8.1153   80.447   15.298   0.0000   0.0000   80.447   15.298  ?   ?    83.284   8.1153 0.000000 8.115256 
1 1 1    4  -23   13 o  462.867   11.520  2468.46  122.242  2480.59  173.484  2456.51  172.274  462.503   16.388  460.261   16.353 2.241882 23.15184 
1 1 1    4  -23   14 o  219.179   7.0682  552.367   35.468  570.369   50.639  535.029   49.694  222.388   9.9581  215.356   10.094 7.032135 14.17922 
1 1 1    4  -23   15 o  117.521   5.8531  158.945   15.719  152.768   22.401  164.938   22.063  114.940   8.5631  119.507   8.1013 -4.566948 11.78803 
1 1 1    4  -23   16 f  219.544   9.9844  556.317   50.119   0.0000   0.0000  556.317   50.119  ?   ?   219.544   9.9844 0.000000 9.984389 
1 1 1    4  -23   17 o  207.472   9.7431  496.950   46.211   0.0000   0.0000  496.950   46.211  ?   ?   207.472   9.7431 0.000000 9.743142 
1 1 1    4  -23   18 o  336.977   9.0690  1308.62   69.995  1508.31   99.522  1113.18   98.461  361.064   12.041  309.628   13.907 51.43600 18.39515 
1 1 1    4  -23   19 o  370.841   9.7389  1586.65   82.721  1692.39  117.427  1482.48  116.550  381.895   13.434  357.116   14.265 24.77884 19.59501 
1 1 1    4  -23   20 o  267.924   7.8990  827.002   48.463  876.113   69.020  779.241   68.064  275.131   10.965  259.329   11.477 15.80267 15.87333 
1 1 1    4  -23   21 o  249.070   7.5879  714.819   43.275  793.556   61.724  638.704   60.688  261.873   10.302  234.658   11.315 27.21570 15.30207 
1 1 1    4  -23   22 o  418.607   10.709  2028.93  102.683  2245.22  145.602  1814.93  144.831  438.548   14.503  393.410   16.093 45.13806 21.66356 
1 1 1    4  -23   23 o  121.224   8.8350  170.523   24.384  170.523   24.384   0.0000   0.0000  121.224   8.8350  ?   ?  0.000000 8.834999 
1 1 1    4  -23   24 o   72.330   8.8941   61.325   14.437   61.325   14.437   0.0000   0.0000   72.330   8.8941  ?   ?  0.000000 8.894052 
1 1 1    4  -23   25 o  157.049   6.3686  284.405   22.881  327.724   32.893  243.792   31.849  168.215   8.5580  144.803   9.6496 23.41231 12.89781 
1 1 1    4  -23   26 o  192.932   6.8800  429.532   30.380  388.229   42.812  471.428   43.118  182.650   10.266  201.573   9.3566 -18.92290 13.89015 
1 1 1    4  -23   27 o   49.880   8.4094   29.539   9.2743   43.514   12.576   12.880   13.731   60.599   9.3537   36.059   12.995 24.54009 16.01118 
1 1 1    4  -23   28 o  170.411   9.5191  338.038   37.039   0.0000   0.0000  338.038   37.039  ?   ?   170.411   9.5191 0.000000 9.519052 
1 1 1    4  -23   29 o  102.999   6.3100  122.801   14.828  125.664   20.263  119.500   21.756  103.770   8.5950  100.972   9.5107 2.797882 12.81903 
1 1 1    4  -23   30 o  146.973   6.4887  249.843   21.808  226.838   30.539  273.785   31.154  139.267   9.6245  153.271   8.9048 -14.00438 13.11210 
1 1 1    4  -23   31 o   85.463   6.7323   84.982   13.084   92.680   18.410   77.126   18.597   88.731   9.1833   80.573   10.304 8.158447 13.80226 
1 1 1    4  -23   32 o  164.174   6.6791  312.651   25.085  306.921   35.963  318.080   35.007  161.580   9.7544  164.682   9.3108 -3.102005 13.48472 
1 1 1    4  -23   33 o  134.187   6.5679  209.378   20.143  179.369   28.637  238.759   28.337  122.899   10.258  142.562   8.7122 -19.66328 13.45834 
1 1 1    4  -23   34 o   41.833   12.086   21.594   12.238   21.594   12.238   0.0000   0.0000   41.833   12.086  ?   ?  0.000000 12.08566 
1 1 1    4  -23   35 o   97.474   9.7938  114.271   21.588  114.271   21.588   0.0000   0.0000   97.474   9.7938  ?   ?  0.000000 9.793815 
1 1 1    4  -23   36 o   56.269   11.310   39.752   14.083   0.0000   0.0000   39.752   14.083  ?   ?    56.269   11.310 0.000000 11.31004 
1 1 1    4  -23   37 o   46.284   8.6656   26.363   8.8566   15.867   11.993   38.951   13.135   36.252   12.202   55.679   10.679 -19.42736 16.21449 
1 1 1    4  -23   38 o   32.328   11.707   11.691   11.162   0.0000   0.0000   11.691   11.162  ?   ?    32.328   11.707 0.000000 11.70748 
1 1 1    4  -23   39 o   49.413   8.3662   30.241   9.1391   46.297   13.946   18.158   12.099   60.277   10.473   37.584   12.241 22.69334 16.10932 
1 1 1    4  -23   40 o   75.859   7.4277   69.945   12.752   60.748   17.228   81.088   18.963   68.111   11.439   79.460   10.681 -11.34894 15.65011 
1 1 1    4  -23   41 o   30.281   10.409   11.320   8.7351   13.909   11.562   7.8774   13.332   33.359   11.936   30.078   12.263 3.281332 17.11338 
1 1 1    4  -23   42 o   41.370   9.8266   22.585   9.1802   0.8830   13.695   40.295   12.371   26.502   11.656   55.448   10.105 -28.94680 15.42584 
1 1 1    4  -23   43 o   68.601   8.6153   59.941   13.251   83.754   19.568   39.772   18.008   78.764   11.148   50.849   14.651 27.91468 18.41044 
1 1 1    4  -23   44 o   25.331   11.473  -1.3717   14.335  -1.3717   14.335   0.0000   0.0000   25.331   11.473  ?   ?  0.000000 11.47277 
1 1 1    4  -22    0 o  368.893   9.6938  1564.09   81.907  1565.23  115.761  1562.95  115.906  368.522   13.727  368.249   13.754 0.2729797 19.43169 
1 1 1    4  -22    1 o  589.055   14.113  3994.08  190.574  3934.90  269.575  4053.20  269.451  583.046   20.199  591.843   19.888 -8.796875 28.34677 
1 1 1    4  -22    2 o  550.372   13.277  3484.76  167.515  3702.24  237.219  3268.44  236.587  566.066   18.304  531.557   19.448 34.50885 26.70718 
1 1 1    4  -22    3 o  284.275   8.1185  928.298   52.853  1007.74   75.226  850.852   74.274  295.927   11.108  271.794   11.950 24.13385 16.31554 
1 1 1    4  -22    4 o  461.798   16.263  2460.74  171.901   0.0000   0.0000  2460.74  171.901  ?   ?   461.798   16.263 0.000000 16.26316 
1 1 1    4  -22    5 o  365.603   13.553  1540.06  113.395   0.0000   0.0000  1540.06  113.395  ?   ?   365.603   13.553 0.000000 13.55311 
1 1 1    4  -22    6 o  351.304   9.3196  1418.22   74.989  1404.89  106.552  1431.31  105.556  349.182   13.335  352.488   13.086 -3.306671 18.68332 
1 1 1    4  -22    7 o  291.005   8.2262  972.888   54.823  945.381   78.010  999.730   77.062  286.498   11.904  294.686   11.429 -8.188171 16.50194 
1 1 1    4  -22    8 o  482.271   11.892  2674.63  131.479  2608.21  186.501  2740.26  185.383  475.109   17.151  487.120   16.625 -12.01074 23.88673 
1 1 1    4  -22    9 o   87.970   8.3447   89.648   16.627   89.648   16.627   0.0000   0.0000   87.970   8.3447  ?   ?  0.000000 8.344704 
1 1 1    4  -22   10 o  468.932   11.605  2529.27  124.752  2584.05  177.021  2475.22  175.836  472.901   16.353  462.766   16.602 10.13495 23.30346 
1 1 1    4  -22   11 o  432.942   15.436  2165.34  152.957   0.0000   0.0000  2165.34  152.957  ?   ?   432.942   15.436 0.000000 15.43609 
1 1 1    4  -22   12 o  201.745   9.7425  468.925   44.925  468.925   44.925   0.0000   0.0000  201.745   9.7425  ?   ?  0.000000 9.742544 
1 1 1    4  -22   13 o   81.096   8.4510   76.370   15.481   76.370   15.481   0.0000   0.0000   81.096   8.4510  ?   ?  0.000000 8.450970 
1 1 1    4  -22   14 o   29.789   7.7636   10.570   5.3547  -3.0865   7.7786   22.870   7.3823   19.451   8.6575   44.001   7.5929 -24.55011 11.51541 
1 1 1    4  -22   15 o  211.694   6.9547  515.178   33.705  522.971   48.105  507.663   47.240  212.975   9.8797  209.833   9.8481 3.142914 13.94967 
1 1 1    4  -22   16 o  282.255   8.1019  916.438   52.370  914.251   74.515  918.572   73.617  281.397   11.576  282.092   11.407 -0.6948242 16.25200 
1 1 1    4  -22   17 o  446.685   15.930  2316.55  162.858   0.0000   0.0000  2316.55  162.858  ?   ?   446.685   15.930 0.000000 15.92961 
1 1 1    4  -22   18 o  189.995   9.3630  416.582   40.655   0.0000   0.0000  416.582   40.655  ?   ?   189.995   9.3630 0.000000 9.363041 
1 1 1    4  -22   19 o  272.387   7.9421  854.086   49.540  895.403   70.426  813.617   69.700  278.351   11.059  265.227   11.491 13.12485 15.94779 
1 1 1    4  -22   20 o  257.478   7.7132  763.262   45.476  812.904   64.763  714.973   63.873  265.199   10.674  248.570   11.238 16.62843 15.49961 
1 1 1    4  -22   21 o  345.251   9.2583  1374.89   73.210  1560.34  104.031  1192.94  103.046  366.922   12.385  320.249   14.070 46.67319 18.74501 
1 1 1    4  -22   22 o  229.311   7.2887  605.673   38.267  644.102   54.526  568.375   53.718  235.960   10.104  221.522   10.609 14.43744 14.65017 
1 1 1    4  -22   23 o  213.323   7.0418  524.271   34.390  519.264   48.825  529.199   48.445  211.737   10.088  213.796   9.9115 -2.058578 14.14219 
1 1 1    4  -22   24 o  163.124   9.2335  308.306   34.388  308.306   34.388   0.0000   0.0000  163.124   9.2335  ?   ?  0.000000 9.233491 
1 1 1    4  -22   25 o  124.837   8.6549  180.790   24.615  180.790   24.615   0.0000   0.0000  124.837   8.6549  ?   ?  0.000000 8.654907 
1 1 1    4  -22   26 o   68.835   6.3449   55.001   9.8997   50.663   14.652   58.644   13.428   65.389   10.100   70.770   8.4434 -5.380409 13.16412 
1 1 1    4  -22   27 o  149.276   6.3567  257.063   21.703  292.790   31.114  223.204   30.289  158.928   8.5715  138.491   9.5997 20.43761 12.86956 
1 1 1    4  -22   28 o  134.303   6.2347  208.195   19.143  197.471   26.856  219.272   27.294  130.284   9.0482  137.391   8.7107 -7.106918 12.55969 
1 1 1    4  -22   29 o  138.371   9.2047  222.987   29.032   0.0000   0.0000  222.987   29.032  ?   ?   138.371   9.2047 0.000000 9.204707 
1 1 1    4  -22   30 o   70.509   6.7909   57.915   10.841   58.992   15.409   56.859   15.255   70.573   9.7874   69.238   9.8921 1.334213 13.91570 
1 1 1    4  -22   31 o  221.698   7.2900  569.125   37.000  537.606   51.912  601.666   52.748  214.256   10.602  226.881   10.168 -12.62442 14.68950 
1 1 1    4  -22   32 o  203.618   7.1473  480.750   33.311  493.781   47.196  467.815   47.021  205.214   10.063  199.622   10.310 5.592392 14.40689 
1 1 1    4  -22   33 o   58.939   12.367   42.699   16.175   42.699   16.175   0.0000   0.0000   58.939   12.367  ?   ?  0.000000 12.36654 
1 1 1    4  -22   34 f   54.115   8.0750   34.913   9.7115   32.553   15.128   36.567   12.666   51.088   12.913   54.766   10.470 -3.677711 16.62428 
1 1 1    4  -22   36 o   78.500   10.379   75.038   18.220   75.038   18.220   0.0000   0.0000   78.500   10.379  ?   ?  0.000000 10.37879 
1 1 1    4  -22   37 o   81.653   6.9341   78.862   12.857   80.409   18.431   77.397   17.944   81.078   10.137   79.561   10.063 1.516495 14.28370 
1 1 1    4  -22   38 o   83.054   6.8408   81.856   12.909   90.800   18.424   73.230   18.093   86.206   9.4790   76.757   10.562 9.449425 14.19210 
1 1 1    4  -22   39 o   63.134   12.236   51.842   17.070   0.0000   0.0000   51.842   17.070  ?   ?    63.134   12.236 0.000000 12.23647 
1 1 1    4  -22   40 o   68.219   10.898   59.738   16.470   0.0000   0.0000   59.738   16.470  ?   ?    68.219   10.898 0.000000 10.89824 
1 1 1    4  -22   41 o   45.958   10.770   27.884   11.147   19.697   16.879   34.216   14.845   38.913   14.348   49.757   12.906 -10.84324 19.29887 
1 1 1    4  -22   42 o   71.168   8.2679   63.095   13.238   65.266   19.298   61.166   18.194   68.946   12.677   67.027   12.294 1.919739 17.65882 
1 1 1    4  -22   43 o   79.133   7.8881   77.835   14.119   79.910   20.581   75.990   19.406   76.391   12.160   74.929   11.678 1.462234 16.85920 
1 1 1    4  -22   44 o   32.197   11.250   13.778   10.222   5.4115   15.610   20.060   13.525   29.288   12.668   37.353   12.948 -8.064821 18.11439 
1 1 1    4  -21    0 f  376.876   13.935  1635.55  120.189  1635.55  120.189   0.0000   0.0000  376.876   13.935  ?   ?  0.000000 13.93521 
1 1 1    4  -21    1 f  171.546   6.4008  338.001   25.128  335.142   35.536  340.860   35.536  170.637   9.1175  172.096   9.0390 -1.459488 12.83869 
1 1 1    4  -21    2 o  531.745   12.887  3249.44  157.096  3283.67  222.371  3215.33  221.964  533.542   18.207  527.924   18.369 5.617920 25.86332 
1 1 1    4  -21    3 o  651.856   15.425  4888.49  230.509  4601.67  326.260  5174.36  325.720  630.719   22.601  669.207   21.259 -38.48883 31.02813 
1 1 1    4  -21    4 o  522.641   12.704  3138.80  152.206  3036.53  215.592  3240.43  214.915  513.035   18.361  530.119   17.709 -17.08405 25.50952 
1 1 1    4  -21    5 o  651.395   21.871  4905.59  326.133   0.0000   0.0000  4905.59  326.133  ?   ?   651.395   21.871 0.000000 21.87091 
1 1 1    4  -21    6 o  504.016   17.447  2929.52  201.284   0.0000   0.0000  2929.52  201.284  ?   ?   504.016   17.447 0.000000 17.44705 
1 1 1    4  -21    7 o  443.694   11.083  2261.15  112.729  2288.95  159.941  2233.70  158.910  445.684   15.679  440.252   15.771 5.431702 22.23829 
1 1 1    4  -21    8 o  640.852   21.633  4751.50  317.354  4751.50  317.354   0.0000   0.0000  640.852   21.633  ?   ?  0.000000 21.63270 
1 1 1    4  -21    9 o  332.043   8.9396  1266.55   67.986  1319.67   96.667  1214.56   95.634  338.589   12.475  324.762   12.871 13.82776 17.92460 
1 1 1    4  -21   10 o  657.011   22.076  5001.82  332.025   0.0000   0.0000  5001.82  332.025  ?   ?   657.011   22.076 0.000000 22.07578 
1 1 1    4  -21   11 o  433.104   10.895  2157.01  108.088  2196.43  153.413  2118.16  152.312  436.356   15.360  428.471   15.532 7.885223 21.84465 
1 1 1    4  -21   12 o  359.298   9.4846  1483.93   78.054  1416.59  110.855  1550.13  109.921  350.483   13.824  366.766   13.095 -16.28363 19.04146 
1 1 1    4  -21   13 o  522.373   18.144  3158.41  216.945  3158.41  216.945   0.0000   0.0000  522.373   18.144  ?   ?  0.000000 18.14383 
1 1 1    4  -21   14 o  383.949   14.192  1701.85  124.696  1701.85  124.696   0.0000   0.0000  383.949   14.192  ?   ?  0.000000 14.19153 
1 1 1    4  -21   15 o  175.107   6.4487  352.404   25.842  365.289   36.929  340.039   36.176  178.055   9.0773  171.760   9.2213 6.295166 12.93944 
1 1 1    4  -21   16 o  333.364   9.0192  1278.42   68.863  1219.84   97.800  1336.02   96.981  324.967   13.155  340.247   12.454 -15.27979 18.11555 
1 1 1    4  -21   17 o  112.646   5.8360  146.030   15.019  136.242   21.633  155.138   20.868  108.509   8.7715  115.930   7.8994 -7.420639 11.80419 
1 1 1    4  -21   18 o  170.780   8.9911  336.395   35.076   0.0000   0.0000  336.395   35.076  ?   ?   170.780   8.9911 0.000000 8.991074 
1 1 1    4  -21   19 o  243.892   10.552  686.721   58.858   0.0000   0.0000  686.721   58.858  ?   ?   243.892   10.552 0.000000 10.55206 
1 1 1    4  -21   20 o   46.059   6.9094   24.915   7.0707   11.671   10.395   36.320   9.6460   33.221   11.357   55.671   7.7696 -22.45034 13.76068 
1 1 1    4  -21   21 o  380.765   9.9204  1672.40   86.519  1927.86  122.847  1420.98  121.873  407.868   13.156  349.430   15.251 58.43814 20.14103 
1 1 1    4  -21   22 o  134.085   6.1283  206.998   18.788  229.210   27.089  186.412   26.079  140.844   8.4285  126.884   9.0245 13.96075 12.34835 
1 1 1    4  -21   23 f  113.325   5.9418  147.979   15.382  149.690   22.015  146.346   21.502  113.670   8.5102  112.401   8.4054 1.269463 11.96137 
1 1 1    4  -21   24 o   91.410   6.0287   96.467   12.563   94.988   18.322   97.780   17.259   90.308   8.9683   91.741   8.2958 -1.433151 12.21683 
1 1 1    4  -21   25 o  271.490   7.9849  850.383   49.642  938.857   70.523  763.485   69.891  284.509   10.832  256.194   11.933 28.31494 16.11642 
1 1 1    4  -21   26 o  122.054   8.8276  172.935   24.533  172.935   24.533   0.0000   0.0000  122.054   8.8276  ?   ?  0.000000 8.827573 
1 1 1    4  -21   27 o  305.282   8.5846  1077.49   60.019  1078.16   84.940  1076.82   84.819  304.048   12.211  303.863   12.201 0.1851501 17.26213 
1 1 1    4  -21   28 o   95.268   6.1335  104.908   13.324  131.290   19.410   81.395   18.324  106.335   8.0215   83.257   9.7872 23.07803 12.65442 
1 1 1    4  -21   29 f  143.553   6.4187  237.906   21.070  237.072   29.515  238.774   30.088  142.797   9.0630  143.278   9.2091 -0.4811096 12.92072 
1 1 1    4  -21   30 o  197.334   9.9576  453.674   44.900   0.0000   0.0000  453.674   44.900  ?   ?   197.334   9.9576 0.000000 9.957597 
1 1 1    4  -21   31 o  104.319   8.9783  127.221   21.263   0.0000   0.0000  127.221   21.263  ?   ?   104.319   8.9783 0.000000 8.978337 
1 1 1    4  -21   32 o  118.980   8.9244  165.427   24.164  165.427   24.164   0.0000   0.0000  118.980   8.9244  ?   ?  0.000000 8.924358 
1 1 1    4  -21   33 o   19.060   8.5381  -3.3288   7.6946 -23.6741   11.835   11.569   10.127   17.474   8.5797   32.657   11.209 -15.18214 14.11561 
1 1 1    4  -21   34 o   98.101   9.4760  113.795   21.046   0.0000   0.0000  113.795   21.046  ?   ?    98.101   9.4760 0.000000 9.475999 
1 1 1    4  -21   35 o  101.437   6.6190  120.039   15.308  107.175   21.845  132.451   21.457   94.668   10.228  105.839   8.9265 -11.17170 13.57551 
1 1 1    4  -21   36 o   64.983   11.426   52.107   16.400   52.107   16.400   0.0000   0.0000   64.983   11.426  ?   ?  0.000000 11.42584 
1 1 1    4  -21   37 o   40.449   11.748   20.448   11.536   20.448   11.536   0.0000   0.0000   40.449   11.748  ?   ?  0.000000 11.74832 
1 1 1    4  -21   38 o   21.493   9.0691   1.0674   7.6518   0.4006   11.085   1.6742   10.575   24.959   10.735   25.163   10.642 -0.2033920 15.11564 
1 1 1    4  -21   39 o   95.895   6.8870  109.170   15.039   91.713   20.626  128.985   21.975   85.778   10.723  102.782   9.4314 -17.00396 14.28044 
1 1 1    4  -21   40 f   61.956   12.430   50.451   17.040   0.0000   0.0000   50.451   17.040  ?   ?    61.956   12.430 0.000000 12.42991 
1 1 1    4  -21   41 o   53.337   13.314   39.076   16.228   0.0000   0.0000   39.076   16.228  ?   ?    53.337   13.314 0.000000 13.31444 
1 1 1    4  -21   42 o   71.657   11.623   68.063   18.440   0.0000   0.0000   68.063   18.440  ?   ?    71.657   11.623 0.000000 11.62313 
1 1 1    4  -21   43 o   70.414   11.866   66.872   18.473   0.0000   0.0000   66.872   18.473  ?   ?    70.414   11.866 0.000000 11.86553 
1 1 1    4  -21   44 o   92.232   7.5042  105.156   15.730  121.835   22.684   89.708   21.831   96.172   10.457   80.638   12.190 15.53410 16.06039 
1 1 1    4  -21   45 o   50.903   10.216   35.153   11.506   41.583   16.936   29.641   15.681   52.017   13.926   43.761   13.906 8.256241 19.68044 
1 1 1    4  -21   46 o   24.395   11.159  -2.7578   13.993  -2.7578   13.993   0.0000   0.0000   24.395   11.159  ?   ?  0.000000 11.15915 
1 1 1    4  -20    0 o  570.946   19.468  3758.82  254.441  3758.82  254.441   0.0000   0.0000  570.946   19.468  ?   ?  0.000000 19.46829 
1 1 1    4  -20    1 o  836.343   27.590  8101.64  528.254  8101.64  528.254   0.0000   0.0000  836.343   27.590  ?   ?  0.000000 27.59016 
1 1 1    4  -20    2 o  475.730   16.677  2606.05  181.596  2606.05  181.596   0.0000   0.0000  475.730   16.677  ?   ?  0.000000 16.67700 
1 1 1    4  -20    3 o  245.850   7.4466  693.902   41.921  669.806   59.478  717.688   59.094  241.327   10.778  249.853   10.339 -8.525757 14.93567 
1 1 1    4  -20    4 o  723.603   16.927  6022.37  280.789  5904.69  397.410  6139.68  396.781  714.794   24.288  729.019   23.774 -14.22449 33.98658 
1 1 1    4  -20    5 o  403.238   10.296  1867.40   95.098  1855.19  134.829  1879.48  134.152  401.516   14.673  404.157   14.503 -2.641052 20.63064 
1 1 1    4  -20    6 o  278.991   11.264  895.038   71.896   0.0000   0.0000  895.038   71.896  ?   ?   278.991   11.264 0.000000 11.26441 
1 1 1    4  -20    8 o  765.222   17.765  6740.57  311.644  7244.52  441.297  6239.19  440.166  791.468   24.351  733.925   26.204 57.54352 35.77157 
1 1 1    4  -20    9 o  195.530   6.6666  439.011   29.839  447.520   42.522  430.757   41.882  197.243   9.4314  193.502   9.4703 3.740875 13.36551 
1 1 1    4  -20   10 o  1010.09   33.167 11905.05  766.967   0.0000   0.0000 11905.05  766.967  ?   ?   1010.09   33.167 0.000000 33.16718 
1 1 1    4  -20   11 o  468.638   11.601  2523.05  124.631  2448.49  176.744  2596.79  175.769  460.797   16.759  474.660   16.177 -13.86328 23.29315 
1 1 1    4  -20   12 o  281.990   8.0689  913.308   52.107  880.034   74.141  945.787   73.249  276.486   11.724  286.703   11.166 -10.21667 16.19052 
1 1 1    4  -20   13 o  512.174   12.510  3016.54  146.888  2875.33  208.232  3156.41  207.234  498.809   18.241  522.859   17.313 -24.04987 25.14906 
1 1 1    4  -20   14 o  178.432   9.2473  366.638   37.697  366.638   37.697   0.0000   0.0000  178.432   9.2473  ?   ?  0.000000 9.247278 
1 1 1    4  -20   15 o  289.110   11.699  963.046   77.375  963.046   77.375   0.0000   0.0000  289.110   11.699  ?   ?  0.000000 11.69862 
1 1 1    4  -20   16 o  182.388   6.5468  382.267   27.329  367.424   38.973  396.626   38.333  178.546   9.5565  185.577   9.0376 -7.030930 13.15317 
1 1 1    4  -20   17 o  388.209   10.060  1734.36   89.453  1657.32  126.893  1810.47  126.122  378.631   14.647  395.924   13.917 -17.29245 20.20441 
1 1 1    4  -20   18 o  130.518   5.9993  195.932   17.902  200.440   25.571  191.598   25.072  131.789   8.5094  128.834   8.5371 2.954788 12.05368 
1 1 1    4  -20   19 o  480.236   16.910  2678.09  185.874   0.0000   0.0000  2678.09  185.874  ?   ?   480.236   16.910 0.000000 16.90995 
1 1 1    4  -20   20 o  517.268   18.049  3116.93  213.702   0.0000   0.0000  3116.93  213.702  ?   ?   517.268   18.049 0.000000 18.04931 
1 1 1    4  -20   21 o  275.548   8.0043  873.898   50.508  866.524   71.670  881.174   71.191  273.792   11.444  276.135   11.270 -2.343597 16.06155 
1 1 1    4  -20   22 o   76.358   6.1307   67.402   10.641   81.421   15.786   55.726   14.406   83.708   8.3374   68.935   9.3577 14.77291 12.53311 
1 1 1    4  -20   23 o  133.389   6.1288  204.852   18.691  219.693   26.918  191.035   25.973  137.865   8.5593  128.480   8.8729 9.385254 12.32847 
1 1 1    4  -20   24 o  187.617   6.7042  405.274   28.789  429.300   41.091  382.112   40.345  192.712   9.3289  181.719   9.7203 10.99287 13.47265 
1 1 1    4  -20   25 o  196.319   6.8003  443.922   30.558  449.938   43.363  437.986   43.071  197.169   9.6226  194.514   9.6895 2.655655 13.65582 
1 1 1    4  -20   26 o  119.877   6.0031  165.657   16.445  162.811   23.406  168.431   23.109  118.472   8.6784  120.552   8.4149 -2.080170 12.08819 
1 1 1    4  -20   27 f  172.132   9.3731  343.536   36.847  343.536   36.847   0.0000   0.0000  172.132   9.3731  ?   ?  0.000000 9.373102 
1 1 1    4  -20   28 o  274.589   8.0622  871.011   50.695  919.690   71.857  822.773   71.531  281.168   11.170  265.699   11.773 15.46936 16.22903 
1 1 1    4  -20   29 o   79.739   6.2513   73.654   11.336   78.348   16.649   69.596   15.478   81.809   9.0273   77.067   8.9259 4.742401 12.69500 
1 1 1    4  -20   30 o  200.360   6.9849  463.566   32.034  442.960   45.058  484.627   45.551  195.059   10.111  204.155   9.7611 -9.095947 14.05380 
1 1 1    4  -20   32 o   88.578   9.5504   92.257   19.087   0.0000   0.0000   92.257   19.087  ?   ?    88.578   9.5504 0.000000 9.550443 
1 1 1    4  -20   33 o   55.693   7.4516   36.537   9.2752   33.931   12.086   40.270   14.468   53.023   10.314   57.641   11.353 -4.617550 15.33843 
1 1 1    4  -20   34 o   81.602   7.0416   77.718   13.044   96.173   18.836   60.713   18.081   90.308   9.2280   70.917   11.516 19.39109 14.75731 
1 1 1    4  -20   35 o   29.644   10.255   9.4648   8.4823   2.9741   12.778   14.578   11.341   28.557   11.861   35.724   11.862 -7.167025 16.77499 
1 1 1    4  -20   36 o  142.835   9.4638  241.866   30.814  241.866   30.814   0.0000   0.0000  142.835   9.4638  ?   ?  0.000000 9.463814 
1 1 1    4  -20   37 o  150.081   6.7569  263.547   23.188  220.658   32.172  309.913   33.450  135.382   10.447  161.480   9.0726 -26.09895 13.83662 
1 1 1    4  -20   38 o   60.593   11.531   46.068   15.432   46.068   15.432   0.0000   0.0000   60.593   11.531  ?   ?  0.000000 11.53122 
1 1 1    4  -20   39 o   46.256   9.6882   26.723   9.9437   22.855   13.308   31.611   14.962   42.224   12.711   49.203   13.052 -6.978844 18.21871 
1 1 1    4  -20   40 o   58.879   9.1879   42.861   11.997   23.264   17.941   58.711   16.135   42.649   14.904   68.321   10.649 -25.67146 18.31765 
1 1 1    4  -20   41 o   89.681   9.8183  100.375   19.856   0.0000   0.0000  100.375   19.856  ?   ?    89.681   9.8183 0.000000 9.818321 
1 1 1    4  -20   42 o   52.157   13.171   37.595   15.749   0.0000   0.0000   37.595   15.749  ?   ?    52.157   13.171 0.000000 13.17095 
1 1 1    4  -20   43 o   95.139   7.1345  109.939   15.447  122.886   23.002   99.303   20.848   97.608   10.442   87.522   10.607 10.08583 14.88398 
1 1 1    4  -20   44 o   20.508   9.2305  -2.5571   9.1123   12.711   13.997 -13.7879   12.005   33.059   12.860   19.453   9.3323 13.60543 15.88907 
1 1 1    4  -20   45 o   27.240   10.643   7.8432   9.6214   9.8059   14.593   6.3341   12.796   31.047   12.764   28.184   11.800 2.862661 17.38259 
1 1 1    4  -20   46 o   32.590   11.019   14.585   9.7815   36.276   15.589   0.4994   12.562   48.602   13.507   24.761   11.013 23.84064 17.42756 
1 1 1    4  -20   47 o   29.149   12.167   8.3072   13.543   8.3072   13.543   0.0000   0.0000   29.149   12.167  ?   ?  0.000000 12.16714 
1 1 1    4  -19    0 o  1006.84   23.102 11683.36  533.230 11773.93  753.892 11592.68  754.312  1007.46   32.686  999.568   32.964 7.894165 46.42132 
1 1 1    4  -19    1 o  609.433   20.589  4280.14  287.234  4280.14  287.234   0.0000   0.0000  609.433   20.589  ?   ?  0.000000 20.58895 
1 1 1    4  -19    2 o  623.446   21.007  4479.68  299.807  4479.68  299.807   0.0000   0.0000  623.446   21.007  ?   ?  0.000000 21.00705 
1 1 1    4  -19    3 o  412.336   14.863  1955.58  140.264  1955.58  140.264   0.0000   0.0000  412.336   14.863  ?   ?  0.000000 14.86302 
1 1 1    4  -19    4 o  376.625   9.7767  1628.50   84.340  1599.27  119.522  1657.49  119.028  372.908   14.006  379.671   13.698 -6.763062 19.59101 
1 1 1    4  -19    5 o  459.178   11.386  2419.88  119.854  2361.84  169.803  2477.51  169.197  453.030   16.377  464.054   15.928 -11.02371 22.84547 
1 1 1    4  -19    6 o  515.835   17.824  3063.47  210.452  3063.47  210.452   0.0000   0.0000  515.835   17.824  ?   ?  0.000000 17.82362 
1 1 1    4  -19    7 o  648.645   21.719  4851.99  322.497   0.0000   0.0000  4851.99  322.497  ?   ?   648.645   21.719 0.000000 21.71864 
1 1 1    4  -19    8 o  370.515   13.633  1578.89  115.599   0.0000   0.0000  1578.89  115.599  ?   ?   370.515   13.633 0.000000 13.63293 
1 1 1    4  -19    9 o  310.462   12.049  1108.31   85.590   0.0000   0.0000  1108.31   85.590  ?   ?   310.462   12.049 0.000000 12.04872 
1 1 1    4  -19   10 o  228.096   7.1544  597.312   37.364  598.669   53.236  595.994   52.454  228.166   10.204  227.663   10.075 0.5021210 14.33974 
1 1 1    4  -19   11 o  280.511   8.0195  903.424   51.517  909.008   73.298  897.972   72.421  281.139   11.397  279.431   11.329 1.709076 16.06946 
1 1 1    4  -19   12 o   17.772   6.9421   2.1390   4.0926   5.4804   6.5509  -0.0000   5.2414   24.464   8.9524   17.574   7.4648 6.890018 11.65630 
1 1 1    4  -19   13 o  192.019   6.6483  423.433   29.221  381.621   41.587  464.211   41.069  182.046   10.003  200.917   8.9389 -18.87109 13.41534 
1 1 1    4  -19   14 o  193.329   6.6625  429.271   29.484  409.093   41.951  448.967   41.447  188.505   9.7408  197.548   9.1772 -9.042358 13.38297 
1 1 1    4  -19   15 o  345.273   13.119  1373.32  103.649  1373.32  103.649   0.0000   0.0000  345.273   13.119  ?   ?  0.000000 13.11885 
1 1 1    4  -19   16 o  324.307   12.580  1211.92   93.350  1211.92   93.350   0.0000   0.0000  324.307   12.580  ?   ?  0.000000 12.58004 
1 1 1    4  -19   17 f  280.742   8.0573  905.759   51.802  927.875   73.645  884.101   72.880  283.793   11.343  276.987   11.503 6.806061 16.15446 
1 1 1    4  -19   18 o  242.792   7.4387  677.479   41.354  673.540   58.827  681.327   58.146  241.748   10.641  243.167   10.455 -1.418839 14.91783 
1 1 1    4  -19   19 o  466.273   11.601  2504.00  124.005  2422.14  175.733  2585.18  175.008  457.092   16.799  472.435   16.183 -15.34305 23.32604 
1 1 1    4  -19   20 o   60.638   5.8622   42.597   8.0476   46.332   11.541   39.062   11.228   62.968   8.1887   57.639   8.7736 5.329376 12.00130 
1 1 1    4  -19   21 o  258.680   10.908  772.504   64.542   0.0000   0.0000  772.504   64.542  ?   ?   258.680   10.908 0.000000 10.90822 
1 1 1    4  -19   22 o  161.127   6.3110  298.640   23.266  299.315   33.253  297.993   32.565  161.009   9.0454  160.674   8.8756 0.3353729 12.67263 
1 1 1    4  -19   23 o   46.668   7.1276   25.605   7.3839   40.494   11.886   16.248   9.4228   58.612   9.1443   37.085   10.571 21.52611 13.97697 
1 1 1    4  -19   24 o  271.687   7.9555  850.145   49.496  925.882   70.355  775.927   69.646  282.964   10.866  258.800   11.770 24.16391 16.01870 
1 1 1    4  -19   25 o  325.992   8.9274  1225.94   66.653  1342.31   94.566  1111.05   93.961  340.211   12.145  309.117   13.291 31.09338 18.00360 
1 1 1    4  -19   26 o   73.985   6.1536   63.364   10.343   58.629   15.188   67.459   14.124   70.620   9.6321   76.073   8.2296 -5.452759 12.66900 
1 1 1    4  -19   27 o  186.968   6.7116  402.823   28.720  419.590   40.885  386.491   40.353  190.345   9.3987  182.608   9.6740 7.736694 13.48783 
1 1 1    4  -19   28 o  103.141   8.8103  123.748   20.632  123.748   20.632   0.0000   0.0000  103.141   8.8103  ?   ?  0.000000 8.810347 
1 1 1    4  -19   29 f  102.251   6.0720  120.739   14.169  118.075   20.461  123.193   19.640  100.670   8.9595  102.945   8.3951 -2.274818 12.27805 
1 1 1    4  -19   30 o  166.581   9.3099  322.274   35.411  322.274   35.411   0.0000   0.0000  166.581   9.3099  ?   ?  0.000000 9.309912 
1 1 1    4  -19   31 o  134.650   6.2778  209.337   19.325  206.189   27.323  212.488   27.336  133.121   9.0062  135.178   8.8703 -2.056641 12.64096 
1 1 1    4  -19   32 o  101.893   8.8873  121.282   20.552   0.0000   0.0000  121.282   20.552  ?   ?   101.893   8.8873 0.000000 8.887334 
1 1 1    4  -19   33 o   33.610   11.986   11.489   11.648   0.0000   0.0000   11.489   11.648  ?   ?    33.610   11.986 0.000000 11.98574 
1 1 1    4  -19   34 o   51.846   8.0769   31.919   9.2871   40.377   12.554   21.697   13.802   58.056   9.7801   42.622   12.969 15.43402 16.24333 
1 1 1    4  -19   35 o   42.437   9.2837   21.852   8.7798   16.782   13.879   25.233   11.336   38.663   13.125   45.392   11.009 -6.728737 17.13086 
1 1 1    4  -19   36 o   25.539   9.4705   6.0652   7.3719   9.3062   12.287   4.2426   9.2145   32.119   12.161   25.833   10.314 6.285984 15.94534 
1 1 1    4  -19   37 o   96.166   6.9546  108.419   15.228   96.812   20.863  121.656   22.280   89.634   10.342  100.849   9.7586 -11.21503 14.21956 
1 1 1    4  -19   38 o  158.882   6.7997  295.757   24.709  278.272   34.421  314.347   35.492  152.261   9.9152  162.093   9.5943 -9.831558 13.79720 
1 1 1    4  -19   39 o   62.327   13.658   50.475   18.975   50.475   18.975   0.0000   0.0000   62.327   13.658  ?   ?  0.000000 13.65846 
1 1 1    4  -19   40 o   90.396   7.4345   97.510   15.270  108.422   22.333   87.929   20.927   93.525   10.603   83.786   11.173 9.739433 15.40354 
1 1 1    4  -19   41 o   35.347   11.316   15.706   10.368   24.114   15.658   9.1413   13.836   42.732   13.926   31.937   12.675 10.79467 18.83050 
1 1 1    4  -19   42 o   61.553   12.343   50.410   16.810   0.0000   0.0000   50.410   16.810  ?   ?    61.553   12.343 0.000000 12.34279 
1 1 1    4  -19   43 o   75.483   10.289   73.158   17.340   0.0000   0.0000   73.158   17.340  ?   ?    75.483   10.289 0.000000 10.28855 
1 1 1    4  -19   44 o   55.620   9.6136   39.858   11.815   47.083   17.453   33.747   16.052   57.704   13.444   48.416   13.795 9.287987 19.26291 
1 1 1    4  -19   45 o   32.650   11.077   14.001   9.8853   10.986   14.960   16.338   13.170   32.185   13.039   35.040   12.713 -2.854794 18.21107 
1 1 1    4  -19   46 o   59.805   9.1302   46.704   12.121   51.432   17.536   42.378   16.774   58.976   13.290   52.885   13.720 6.090965 19.10124 
1 1 1    4  -19   47 o   27.261   10.582   8.3803   9.4633   6.3754   13.910   10.108   12.912   28.435   12.122   30.017   12.131 -1.581879 17.14939 
1 1 1    4  -18    0 o  793.347   18.445  7235.42  335.462  7703.95  474.127  6765.74  474.702  817.189   25.340  765.405   27.097 51.78424 37.09882 
1 1 1    4  -18    1 o  713.336   16.696  5846.24  273.034  6083.79  386.000  5608.37  386.257  726.527   23.206  697.362   24.198 29.16425 33.52672 
1 1 1    4  -18    2 o  315.700   8.6462  1143.97   62.516  1054.12   88.450  1233.67   88.372  302.782   12.772  327.667   11.784 -24.88541 17.37741 
1 1 1    4  -18    3 f  226.353   10.108  588.944   52.317  588.944   52.317   0.0000   0.0000  226.353   10.108  ?   ?  0.000000 10.10774 
1 1 1    4  -18    4 o  1099.54   35.789 14020.63  900.903 14020.63  900.903   0.0000   0.0000  1099.54   35.789  ?   ?  0.000000 35.78887 
1 1 1    4  -18    5 o  384.014   14.070  1695.40  123.650  1695.40  123.650   0.0000   0.0000  384.014   14.070  ?   ?  0.000000 14.06957 
1 1 1    4  -18    6 o  104.389   5.6649  125.308   13.506  140.151   19.308  111.087   18.899  110.282   7.6853   98.049   8.4916 12.23273 11.45303 
1 1 1    4  -18    7 o  632.365   14.937  4592.64  216.538  4722.30  306.636  4463.66  305.828  640.285   20.919  622.402   21.466 17.88226 29.97324 
1 1 1    4  -18    8 o  1048.89   34.175 12759.08  820.661   0.0000   0.0000 12759.08  820.661  ?   ?   1048.89   34.175 0.000000 34.17538 
1 1 1    4  -18    9 o  422.392   15.062  2052.09  145.612   0.0000   0.0000  2052.09  145.612  ?   ?   422.392   15.062 0.000000 15.06188 
1 1 1    4  -18   10 o  1011.96   33.036 11880.79  765.355   0.0000   0.0000 11880.79  765.355  ?   ?   1011.96   33.036 0.000000 33.03567 
1 1 1    4  -18   11 o  598.622   14.259  4116.60  195.673  4055.85  277.194  4176.94  276.256  593.153   20.416  602.013   20.045 -8.860413 28.61151 
1 1 1    4  -18   12 o  529.033   12.799  3214.21  155.221  3275.18  219.994  3153.77  219.039  533.220   18.023  523.194   18.291 10.02661 25.67840 
1 1 1    4  -18   13 o  480.506   11.855  2651.27  130.584  2411.19  185.073  2889.30  184.276  457.388   17.684  500.977   16.066 -43.58813 23.89233 
1 1 1    4  -18   14 o   25.160   7.8671   7.1835   5.0376  -3.5724   6.8209   20.091   7.4721   17.713   7.9781   41.120   8.2143 -23.40757 11.45092 
1 1 1    4  -18   15 o  397.794   10.220  1818.11   93.121  1697.36  132.057  1937.54  131.333  383.808   15.038  410.242   13.985 -26.43405 20.53601 
1 1 1    4  -18   16 o  333.478   8.9792  1277.58   68.582  1297.35   97.386  1258.13   96.597  335.674   12.678  330.542   12.772 5.131866 17.99617 
1 1 1    4  -18   17 o  262.158   11.018  791.296   66.069  791.296   66.069   0.0000   0.0000  262.158   11.018  ?   ?  0.000000 11.01800 
1 1 1    4  -18   18 o  468.709   16.561  2539.25  177.665  2539.25  177.665   0.0000   0.0000  468.709   16.561  ?   ?  0.000000 16.56083 
1 1 1    4  -18   19 o  224.371   7.1320  578.506   36.637  582.496   52.119  574.608   51.513  224.855   10.137  223.329   10.088 1.525253 14.30110 
1 1 1    4  -18   20 o  104.244   5.7979  125.087   13.801  126.155   19.550  124.027   19.485  104.465   8.2301  103.570   8.2753 0.8952026 11.67109 
1 1 1    4  -18   21 o  124.381   5.9256  177.975   16.847  184.271   23.876  171.732   23.776  126.351   8.2889  121.928   8.5605 4.423134 11.91587 
1 1 1    4  -18   22 o  413.191   14.997  1979.34  141.822   0.0000   0.0000  1979.34  141.822  ?   ?   413.191   14.997 0.000000 14.99738 
1 1 1    4  -18   23 o  168.832   9.0598  329.022   34.937   0.0000   0.0000  329.022   34.937  ?   ?   168.832   9.0598 0.000000 9.059814 
1 1 1    4  -18   24 o  165.375   6.4270  314.683   24.319  322.654   34.764  307.045   34.032  167.141   9.1075  163.031   9.1425 4.110031 12.90466 
1 1 1    4  -18   25 o  267.893   7.9042  826.569   48.489  871.408   68.845  782.430   68.306  274.469   10.964  259.938   11.491 14.53122 15.88226 
1 1 1    4  -18   26 o  404.304   10.428  1889.70   96.569  2020.69  136.742  1759.36  136.398  416.526   14.342  388.172   15.358 28.35477 21.01355 
1 1 1    4  -18   27 o  149.901   6.2933  258.844   21.578  297.486   30.863  221.889   30.181  160.420   8.4217  138.293   9.5792 22.12698 12.75483 
1 1 1    4  -18   28 f  106.827   8.4212  132.458   20.457   0.0000   0.0000  132.458   20.457  ?   ?   106.827   8.4212 0.000000 8.421227 
1 1 1    4  -18   29 o  245.664   10.795  701.199   60.644  701.199   60.644   0.0000   0.0000  245.664   10.795  ?   ?  0.000000 10.79472 
1 1 1    4  -18   30 o  134.736   8.9050  210.791   27.351  210.791   27.351   0.0000   0.0000  134.736   8.9050  ?   ?  0.000000 8.904957 
1 1 1    4  -18   31 o  101.326   6.0946  118.632   14.091  129.091   20.309  108.923   19.568  105.334   8.4821   96.616   8.9360 8.717964 12.32062 
1 1 1    4  -18   32 o  233.495   10.669  635.846   56.958   0.0000   0.0000  635.846   56.958  ?   ?   233.495   10.669 0.000000 10.66900 
1 1 1    4  -18   33 o   73.302   10.234   63.721   16.729   0.0000   0.0000   63.721   16.729  ?   ?    73.302   10.234 0.000000 10.23409 
1 1 1    4  -18   34 o  108.595   9.2887  138.170   22.902   0.0000   0.0000  138.170   22.902  ?   ?   108.595   9.2887 0.000000 9.288672 
1 1 1    4  -18   35 o  156.580   6.5546  284.046   23.476  267.011   32.768  302.009   33.649  150.910   9.5202  160.656   9.1746 -9.745255 13.22149 
1 1 1    4  -18   36 o  162.308   6.6587  305.924   24.723  304.013   34.561  307.927   35.382  160.764   9.4190  161.725   9.5864 -0.9609833 13.43937 
1 1 1    4  -18   37 o  225.805   7.4907  595.691   38.722  582.811   54.056  609.264   55.493  221.195   10.692  226.135   10.735 -4.939743 15.15141 
1 1 1    4  -18   38 o  167.474   6.8998  328.135   26.433  317.185   36.958  339.603   37.822  162.889   9.9447  168.647   9.8254 -5.757889 13.97979 
1 1 1    4  -18   39 o  115.821   6.8413  157.743   18.084  165.929   26.729  150.833   24.557  117.124   10.052  111.852   9.6721 5.271774 13.94954 
1 1 1    4  -18   40 o   31.097   12.940   5.1347   15.249   5.1347   15.249   0.0000   0.0000   31.097   12.940  ?   ?  0.000000 12.94004 
1 1 1    4  -18   41 o   41.337   10.175   21.727   9.5755   14.479   15.567   26.139   12.145   36.357   13.705   44.889   11.689 -8.531948 18.01264 
1 1 1    4  -18   42 o   64.870   8.5942   51.824   12.466   54.850   18.306   49.207   17.024   64.193   12.888   60.895   12.611 3.298592 18.03106 
1 1 1    4  -18   43 o   80.381   10.926   83.348   19.612   0.0000   0.0000   83.348   19.612  ?   ?    80.381   10.926 0.000000 10.92557 
1 1 1    4  -18   44 o   27.285   11.580   3.6968   12.597   0.0000   0.0000   3.6968   12.597  ?   ?    27.285   11.580 0.000000 11.58045 
1 1 1    4  -18   45 o   46.344   10.452   28.640   10.839   31.185   16.121   26.540   14.642   46.127   14.012   43.004   13.407 3.123688 19.39310 
1 1 1    4  -18   46 o   39.759   10.557   21.672   9.7822   38.808   13.450   2.4312   14.253   52.883   11.429   27.199   11.929 25.68340 16.51996 
1 1 1    4  -18   47 o   33.415   10.938   15.409   9.6542   14.825   13.822   15.966   13.491   33.394   12.835   34.094   12.778 -0.7003212 18.11156 
1 1 1    4  -17    0 o  858.580   19.825  8474.51  390.211  8546.77  551.452  8402.05  552.232  860.525   27.991  853.141   28.275 7.384094 39.78675 
1 1 1    4  -17    1 o  382.743   9.8951  1681.47   86.748  1625.54  122.477  1737.78  122.885  376.034   14.234  388.851   13.807 -12.81619 19.83013 
1 1 1    4  -17    2 o  686.495   16.102  5412.23  253.408  5608.60  358.366  5215.85  358.380  697.854   22.430  672.828   23.270 25.02649 32.32010 
1 1 1    4  -17    3 o  545.225   13.127  3411.72  164.076  3413.20  232.116  3410.25  231.960  544.677   18.617  544.442   18.612 0.2353516 26.32505 
1 1 1    4  -17    4 o  778.267   25.678  6984.18  457.505  6984.18  457.505   0.0000   0.0000  778.267   25.678  ?   ?  0.000000 25.67811 
1 1 1    4  -17    5 o  564.511   19.218  3667.06  248.337  3667.06  248.337   0.0000   0.0000  564.511   19.218  ?   ?  0.000000 19.21774 
1 1 1    4  -17    6 o  736.415   17.146  6230.04  289.462  6402.34  409.707  6058.32  409.015  745.345   24.010  724.916   24.648 20.42902 34.40918 
1 1 1    4  -17    7 o  392.091   14.207  1767.23  127.492   0.0000   0.0000  1767.23  127.492  ?   ?   392.091   14.207 0.000000 14.20745 
1 1 1    4  -17    8 f  666.809   15.674  5106.61  239.594  5108.54  339.218  5104.69  338.458  665.899   22.253  665.654   22.211 0.2451172 31.44047 
1 1 1    4  -17    9 o  1725.04   39.234 34548.42  1551.55 34153.11  2194.63 34943.44  2193.81  1702.87   56.296  1723.03   55.613 -20.16528 79.13316 
1 1 1    4  -17   10 o  481.203   16.730  2663.83  184.276   0.0000   0.0000  2663.83  184.276  ?   ?   481.203   16.730 0.000000 16.73029 
1 1 1    4  -17   11 o  808.675   26.613  7552.93  492.695   0.0000   0.0000  7552.93  492.695  ?   ?   808.675   26.613 0.000000 26.61318 
1 1 1    4  -17   12 o  420.224   10.606  2027.65  102.094  2086.77  144.835  1969.26  143.933  425.956   14.855  413.740   15.201 12.21539 21.25434 
1 1 1    4  -17   13 o  602.815   14.329  4174.49  198.022  4266.52  280.495  4083.04  279.598  608.436   20.138  595.132   20.524 13.30426 28.75379 
1 1 1    4  -17   14 f  275.912   7.9515  873.970   50.242  814.551   71.345  932.423   70.763  266.103   11.724  284.808   10.858 -18.70529 15.97978 
1 1 1    4  -17   15 o  473.773   11.676  2577.53  126.810  2649.35  179.754  2506.36  178.921  479.631   16.372  466.439   16.760 13.19165 23.42966 
1 1 1    4  -17   16 o  283.343   8.0868  921.900   52.474  916.400   74.552  927.301   73.872  282.230   11.547  283.922   11.373 -1.692108 16.20727 
1 1 1    4  -17   17 o  422.166   10.692  2048.37  103.391  2009.50  146.577  2086.87  145.858  417.540   15.339  425.568   14.974 -8.027557 21.43641 
1 1 1    4  -17   18 o  198.224   9.6462  452.348   43.703  452.348   43.703   0.0000   0.0000  198.224   9.6462  ?   ?  0.000000 9.646216 
1 1 1    4  -17   19 o  223.422   10.143  574.833   51.813  574.833   51.813   0.0000   0.0000  223.422   10.143  ?   ?  0.000000 10.14251 
1 1 1    4  -17   20 o  225.789   7.1717  585.833   37.074  607.568   52.710  564.552   52.156  229.669   10.036  221.344   10.307 8.325897 14.38567 
1 1 1    4  -17   21 o  153.359   6.2150  270.382   21.805  288.944   31.050  252.321   30.627  158.339   8.5863  147.882   9.0779 10.45677 12.49534 
1 1 1    4  -17   22 o  160.112   6.2778  294.756   22.998  320.826   32.818  269.599   32.238  166.836   8.6098  152.828   9.2450 14.00748 12.63323 
1 1 1    4  -17   23 o  390.839   14.366  1769.68  128.497   0.0000   0.0000  1769.68  128.497  ?   ?   390.839   14.366 0.000000 14.36600 
1 1 1    4  -17   24 o  499.768   17.566  2911.86  200.944   0.0000   0.0000  2911.86  200.944  ?   ?   499.768   17.566 0.000000 17.56642 
1 1 1    4  -17   25 o  146.464   6.1642  246.857   20.651  262.596   29.477  231.687   28.940  150.802   8.5619  141.566   8.9633 9.235413 12.39545 
1 1 1    4  -17   26 o  218.474   7.1218  549.482   35.621  600.776   50.639  499.241   50.116  228.040   9.7089  207.685   10.561 20.35455 14.34565 
1 1 1    4  -17   27 o   61.783   6.4217   44.357   8.9629   47.536   13.353   41.751   12.092   63.507   9.4602   59.489   9.1599 4.018555 13.16805 
1 1 1    4  -17   28 o  157.263   6.3547  284.906   22.863  300.132   32.608  270.184   32.064  161.043   8.8667  152.714   9.2015 8.328674 12.77831 
1 1 1    4  -17   29 o   64.725   9.7536   49.500   14.023   49.500   14.023   0.0000   0.0000   64.725   9.7536  ?   ?  0.000000 9.753587 
1 1 1    4  -17   30 o  396.332   14.747  1843.46  133.756  1843.46  133.756   0.0000   0.0000  396.332   14.747  ?   ?  0.000000 14.74735 
1 1 1    4  -17   32 o   67.355   6.2310   52.693   9.5121   54.966   13.546   50.482   13.360   68.363   8.8511   65.408   9.1611 2.955353 12.73842 
1 1 1    4  -17   33 o  169.673   6.6354  332.551   25.760  300.222   35.996  366.487   36.879  160.450   9.8334  177.544   9.0913 -17.09427 13.39212 
1 1 1    4  -17   34 o  182.306   9.7681  387.786   40.674   0.0000   0.0000  387.786   40.674  ?   ?   182.306   9.7681 0.000000 9.768068 
1 1 1    4  -17   35 o  217.771   10.589  556.440   52.706   0.0000   0.0000  556.440   52.706  ?   ?   217.771   10.589 0.000000 10.58915 
1 1 1    4  -17   36 o  103.343   6.6665  124.163   15.709  111.516   20.907  140.563   23.807   97.196   9.5043  109.189   9.6090 -11.99340 13.51537 
1 1 1    4  -17   37 o   42.614   10.741   22.318   10.488   34.415   14.527   9.1486   15.158   52.676   12.261   34.086   13.347 18.59038 18.12339 
1 1 1    4  -17   38 o  142.387   6.6545  236.593   21.661  223.791   29.812  250.910   31.526  137.193   9.5384  145.313   9.5163 -8.120224 13.47375 
1 1 1    4  -17   39 o   82.374   7.3234   80.172   13.685   56.773   21.013   97.408   18.035   66.458   14.222   90.280   8.8266 -23.82202 16.73837 
1 1 1    4  -17   40 f   77.972   7.8420   72.590   13.827   75.733   20.363   69.900   18.835   77.807   11.785   74.939   11.316 2.868187 16.33827 
1 1 1    4  -17   41 o   64.982   12.676   54.597   18.205   54.597   18.205   0.0000   0.0000   64.982   12.676  ?   ?  0.000000 12.67641 
1 1 1    4  -17   42 f   27.171   10.574   6.5811   9.4668   9.6670   14.571   4.3270   12.453   32.697   12.998   28.102   11.694 4.595558 17.48362 
1 1 1    4  -17   43 o   51.112   13.867   36.239   16.657   36.239   16.657   0.0000   0.0000   51.112   13.867  ?   ?  0.000000 13.86682 
1 1 1    4  -17   44 o   21.023   9.7055  -6.3768   10.927   0.0000   0.0000  -6.3768   10.927  ?   ?    21.023   9.7055 0.000000 9.705480 
1 1 1    4  -17   45 o   20.943   9.7210  -7.0114   11.183   0.0000   0.0000  -7.0114   11.183  ?   ?    20.943   9.7210 0.000000 9.720975 
1 1 1    4  -17   46 o   46.244   10.548   28.895   10.934   42.172   16.187   17.753   14.828   53.971   13.195   36.226   13.432 17.74510 18.82899 
1 1 1    4  -17   47 o   37.663   10.845   19.754   9.8693   17.724   14.156   21.673   13.767   35.573   13.136   38.422   13.072 -2.849373 18.53168 
1 1 1    4  -16    0 o  832.003   19.221  7954.44  366.615  7795.10  517.979  8114.38  518.966  822.092   27.524  838.871   27.022 -16.77911 38.57093 
1 1 1    4  -16    1 o  306.673   8.4802  1079.35   59.561  1102.57   84.000  1055.88   84.466  309.774   11.850  303.114   12.180 6.660004 16.99405 
1 1 1    4  -16    2 o  506.684   12.336  2945.71  143.291  2897.45  202.505  2994.09  202.782  501.940   17.626  510.277   17.360 -8.336975 24.73995 
1 1 1    4  -16    3 o  395.176   14.337  1794.83  129.664  1794.83  129.664   0.0000   0.0000  395.176   14.337  ?   ?  0.000000 14.33677 
1 1 1    4  -16    4 o  414.496   10.486  1972.02   99.563  2021.74  140.919  1922.47  140.689  419.415   14.679  408.948   15.033 10.46677 21.01066 
1 1 1    4  -16    5 o  507.066   17.516  2956.86  203.302  2956.86  203.302   0.0000   0.0000  507.066   17.516  ?   ?  0.000000 17.51579 
1 1 1    4  -16    7 o  845.731   19.522  8220.70  378.490  8091.21  535.588  8349.88  534.943  837.401   27.939  850.790   27.463 -13.38849 39.17669 
1 1 1    4  -16    8 o  576.505   13.765  3814.82  181.915  3826.77  257.605  3802.93  256.929  576.679   19.514  574.877   19.524 1.801880 27.60413 
1 1 1    4  -16    9 o  132.304   5.8683  201.085   17.754  182.467   25.314  219.110   24.907  125.825   8.8321  138.002   7.9061 -12.17711 11.85378 
1 1 1    4  -16   10 o  732.593   17.056  6165.69  286.440  6417.31  405.478  5915.03  404.697  746.229   23.733  716.240   24.684 29.98877 34.24270 
1 1 1    4  -16   11 o  912.883   29.841  9631.90  623.647   0.0000   0.0000  9631.90  623.647  ?   ?   912.883   29.841 0.000000 29.84063 
1 1 1    4  -16   12 o  540.473   18.463  3362.02  228.425   0.0000   0.0000  3362.02  228.425  ?   ?   540.473   18.463 0.000000 18.46325 
1 1 1    4  -16   13 o   40.083   6.9267   18.953   6.1347   22.646   8.8060   15.470   8.5511   43.622   9.1008   36.179   9.9844 7.442715 13.50975 
1 1 1    4  -16   14 o  370.522   9.6680  1576.18   82.050  1501.01  116.382  1650.45  115.693  361.238   14.081  378.885   13.341 -17.64688 19.39695 
1 1 1    4  -16   15 o  707.946   16.586  5762.59  269.179  5660.89  381.062  5863.89  380.291  700.132   23.776  712.692   23.308 -12.56006 33.29521 
1 1 1    4  -16   16 o  527.323   12.768  3193.90  154.348  3298.24  218.686  3090.32  217.879  535.047   17.854  517.808   18.384 17.23926 25.62690 
1 1 1    4  -16   17 o  874.379   20.238  8816.06  405.657  8473.49  574.031  9157.80  573.340  853.918   29.368  888.238   28.193 -34.32025 40.70957 
1 1 1    4  -16   18 o  239.401   7.3626  658.175   40.359  671.029   57.370  645.580   56.787  241.506   10.387  236.865   10.484 4.640961 14.75780 
1 1 1    4  -16   19 o  418.894   15.114  2023.57  144.900  2023.57  144.900   0.0000   0.0000  418.894   15.114  ?   ?  0.000000 15.11397 
1 1 1    4  -16   20 o  497.807   17.406  2865.59  198.328  2865.59  198.328   0.0000   0.0000  497.807   17.406  ?   ?  0.000000 17.40577 
1 1 1    4  -16   21 o  365.746   9.6075  1538.58   80.485  1608.02  114.137  1469.89  113.510  373.324   13.358  356.809   13.904 16.51492 19.28086 
1 1 1    4  -16   22 o  397.522   10.245  1819.16   93.283  1708.93  132.094  1928.81  131.751  384.322   15.022  408.559   14.088 -24.23694 20.59445 
1 1 1    4  -16   23 o   74.166   6.0198   63.555   10.147   63.391   14.629   63.708   14.086   73.729   8.8308   73.968   8.4592 -0.2388229 12.22870 
1 1 1    4  -16   24 f   90.429   8.3191   94.820   17.053   0.0000   0.0000   94.820   17.053  ?   ?    90.429   8.3191 0.000000 8.319147 
1 1 1    4  -16   25 o  339.760   13.005  1336.81  101.109   0.0000   0.0000  1336.81  101.109  ?   ?   339.760   13.005 0.000000 13.00539 
1 1 1    4  -16   26 o  152.999   6.2310  269.374   21.809  292.655   31.082  246.797   30.609  159.219   8.5470  146.088   9.1862 13.13048 12.54737 
1 1 1    4  -16   27 o  146.875   6.2354  248.359   20.947  264.895   29.912  232.445   29.343  151.395   8.6546  141.726   9.0793 9.669250 12.54335 
1 1 1    4  -16   28 o   60.193   9.9726   42.936   13.280   42.936   13.280   0.0000   0.0000   60.193   9.9726  ?   ?  0.000000 9.972607 
1 1 1    4  -16   29 o  157.613   6.3210  286.190   22.793  301.736   32.282  270.737   32.186  161.476   8.7534  152.848   9.2285 8.627701 12.71954 
1 1 1    4  -16   30 o  250.999   10.884  731.733   62.480   0.0000   0.0000  731.733   62.480  ?   ?   250.999   10.884 0.000000 10.88440 
1 1 1    4  -16   31 o  370.912   14.025  1612.04  119.037  1612.04  119.037   0.0000   0.0000  370.912   14.025  ?   ?  0.000000 14.02471 
1 1 1    4  -16   32 o   42.344   11.299   21.584   11.171   21.584   11.171   0.0000   0.0000   42.344   11.299  ?   ?  0.000000 11.29850 
1 1 1    4  -16   33 o  108.768   6.0219  136.661   14.957  146.184   21.160  127.152   21.144  112.128   8.2907  104.411   8.9189 7.716682 12.17709 
1 1 1    4  -16   34 o  188.048   6.9199  408.763   29.780  387.681   41.313  431.567   42.967  182.317   9.9221  192.436   9.7717 -10.11909 13.92601 
1 1 1    4  -16   35 o   53.325   13.418   34.874   16.386   0.0000   0.0000   34.874   16.386  ?   ?    53.325   13.418 0.000000 13.41762 
1 1 1    4  -16   36 o  164.524   9.6036  317.191   36.064   0.0000   0.0000  317.191   36.064  ?   ?   164.524   9.6036 0.000000 9.603642 
1 1 1    4  -16   37 o  195.042   7.1190  442.277   31.777  431.217   44.541  453.743   45.349  191.172   10.200  196.158   10.119 -4.986252 14.36791 
1 1 1    4  -16   38 o   58.627   8.6563   41.147   11.284   71.912   15.633   7.6813   16.305   77.740   8.9345   33.958   13.664 43.78160 16.32578 
1 1 1    4  -16   39 o   68.807   8.4004   56.539   12.976   44.549   19.418   66.213   17.442   58.841   14.492   73.713   10.629 -14.87191 17.97215 
1 1 1    4  -16   40 f   40.155   10.982   20.208   10.398   16.415   15.877   23.056   13.759   38.414   13.956   42.755   12.936 -4.341255 19.02893 
1 1 1    4  -16   41 o   55.080   9.3656   37.388   11.403   28.400   16.940   44.835   15.419   46.606   14.403   59.374   11.745 -12.76802 18.58444 
1 1 1    4  -16   42 o  116.342   9.5119  165.650   25.148  165.650   25.148   0.0000   0.0000  116.342   9.5119  ?   ?  0.000000 9.511923 
1 1 1    4  -16   43 f   72.206   7.9696   63.476   12.973   57.956   19.071   68.230   17.699   65.873   13.090   73.146   10.886 -7.273308 17.02529 
1 1 1    4  -16   44 o   35.200   11.041   16.044   9.9151   9.9052   15.140   20.655   13.120   32.607   13.150   39.322   12.743 -6.714878 18.31139 
1 1 1    4  -16   45 o   46.622   13.134   30.428   14.633   0.0000   0.0000   30.428   14.633  ?   ?    46.622   13.134 0.000000 13.13381 
1 1 1    4  -16   46 f   37.258   13.078   18.939   13.823   0.0000   0.0000   18.939   13.823  ?   ?    37.258   13.078 0.000000 13.07800 
1 1 1    4  -16   47 o   20.144   8.9839  -1.3971   8.4192   1.3110   12.160  -3.8905   11.668   25.126   11.019   22.349   10.211 2.776848 15.02232 
1 1 1    4  -16   48 o   32.292   12.703   12.929   13.785   12.929   13.785   0.0000   0.0000   32.292   12.703  ?   ?  0.000000 12.70272 
1 1 1    4  -15    0 o  1034.85   23.683 12319.69  561.832 12508.48  793.873 12130.26  795.229  1040.38   33.329  1024.36   33.911 16.01282 47.54757 
1 1 1    4  -15    1 o   64.145   5.4882   47.517   7.9928   44.546   11.153   50.654   11.461   61.805   8.0635   66.015   7.7186 -4.210285 11.16227 
1 1 1    4  -15    2 o  263.297   10.888  796.597   65.578  796.597   65.578   0.0000   0.0000  263.297   10.888  ?   ?  0.000000 10.88802 
1 1 1    4  -15    3 o  446.207   11.103  2284.00  113.572  2247.68  160.564  2320.37  160.666  442.174   15.866  449.296   15.623 -7.122131 22.26627 
1 1 1    4  -15    4 o  783.253   18.158  7047.38  326.042  7173.00  461.162  6921.83  461.025  788.950   25.532  774.924   25.988 14.02582 36.43161 
1 1 1    4  -15    5 o  577.178   19.545  3832.59  258.242   0.0000   0.0000  3832.59  258.242  ?   ?   577.178   19.545 0.000000 19.54542 
1 1 1    4  -15    6 o  460.020   16.153  2432.87  170.085  2432.87  170.085   0.0000   0.0000  460.020   16.153  ?   ?  0.000000 16.15339 
1 1 1    4  -15    7 o  612.107   20.616  4311.85  288.875  4311.85  288.875   0.0000   0.0000  612.107   20.616  ?   ?  0.000000 20.61593 
1 1 1    4  -15    8 o  283.077   11.404  920.805   73.854  920.805   73.854   0.0000   0.0000  283.077   11.404  ?   ?  0.000000 11.40401 
1 1 1    4  -15    9 o   84.700   5.5493   82.602   10.716   87.157   15.319   78.237   14.995   86.834   7.7778   82.205   8.0606 4.629242 11.20119 
1 1 1    4  -15   10 o  384.632   9.8903  1698.05   87.135  1768.91  123.573  1627.97  122.886  392.336   13.761  376.324   14.270 16.01233 19.82402 
1 1 1    4  -15   11 o  194.325   6.6130  433.480   29.417  420.649   41.848  446.012   41.359  191.265   9.5747  196.984   9.1841 -5.719513 13.26737 
1 1 1    4  -15   12 o  299.763   11.757  1032.67   80.636   0.0000   0.0000  1032.67   80.636  ?   ?   299.763   11.757 0.000000 11.75694 
1 1 1    4  -15   13 o  736.394   24.369  6253.04  410.809   0.0000   0.0000  6253.04  410.809  ?   ?   736.394   24.369 0.000000 24.36851 
1 1 1    4  -15   14 o  108.271   5.7538  134.786   14.230  149.610   20.349  120.599   19.907  113.947   7.8376  102.182   8.5776 11.76556 11.61907 
1 1 1    4  -15   15 o   95.074   5.7555  104.021   12.485  105.045   17.822  103.034   17.497   95.345   8.2345   94.428   8.1627 0.9173889 11.59466 
1 1 1    4  -15   16 o  722.374   16.907  5999.93  279.974  5722.34  396.263  6276.63  395.622  703.823   24.597  737.423   23.432 -33.59924 33.97219 
1 1 1    4  -15   17 o  211.090   6.9232  511.598   33.457  491.942   47.560  530.855   47.074  206.795   10.062  214.871   9.5807 -8.076263 13.89403 
1 1 1    4  -15   18 o  742.084   17.349  6339.52  295.132  6111.41  417.689  6566.95  417.070  726.472   25.118  753.369   24.181 -26.89673 34.86576 
1 1 1    4  -15   19 o  464.360   11.528  2477.30  122.715  2327.74  173.793  2626.01  173.300  449.217   16.906  477.345   15.859 -28.12759 23.18034 
1 1 1    4  -15   20 o  352.948   13.313  1435.26  107.522  1435.26  107.522   0.0000   0.0000  352.948   13.313  ?   ?  0.000000 13.31277 
1 1 1    4  -15   21 o  306.983   12.119  1085.92   85.122  1085.92   85.122   0.0000   0.0000  306.983   12.119  ?   ?  0.000000 12.11949 
1 1 1    4  -15   22 o  344.101   9.2076  1361.67   72.567  1399.83  102.851  1323.84  102.402  348.346   12.902  338.692   13.214 9.654297 18.46805 
1 1 1    4  -15   23 o  251.574   7.5901  727.596   43.723  720.605   61.992  734.516   61.677  249.974   10.844  252.402   10.684 -2.427948 15.22250 
1 1 1    4  -15   24 o  390.865   10.120  1759.78   90.601  1840.31  128.364  1679.85  127.894  398.810   14.062  380.844   14.676 17.96558 20.32600 
1 1 1    4  -15   25 o  223.670   10.152  577.440   51.916   0.0000   0.0000  577.440   51.916  ?   ?   223.670   10.152 0.000000 10.15155 
1 1 1    4  -15   26 o  436.865   15.727  2219.60  157.243   0.0000   0.0000  2219.60  157.243  ?   ?   436.865   15.727 0.000000 15.72656 
1 1 1    4  -15   27 o   58.983   9.9385   41.198   12.961   41.198   12.961   0.0000   0.0000   58.983   9.9385  ?   ?  0.000000 9.938486 
1 1 1    4  -15   28 o  192.763   6.7259  427.793   29.676  446.027   42.066  409.728   41.871  196.433   9.3686  188.186   9.7388 8.246307 13.51354 
1 1 1    4  -15   29 o  137.689   6.1654  218.404   19.411  233.884   27.710  203.488   27.201  142.176   8.5413  132.508   9.0080 9.668503 12.41363 
1 1 1    4  -15   30 o  357.616   9.5518  1479.06   78.237  1607.92  110.648  1350.22  110.641  371.478   13.013  339.824   14.234 31.65424 19.28591 
1 1 1    4  -15   31 o  387.486   10.129  1739.92   89.896  1718.69  126.967  1761.26  127.299  382.945   14.489  387.748   14.346 -4.803101 20.38957 
1 1 1    4  -15   32 o   70.182   9.4201   57.993   14.774   57.993   14.774   0.0000   0.0000   70.182   9.4201  ?   ?  0.000000 9.420093 
1 1 1    4  -15   33 o  251.637   10.944  737.747   62.984  737.747   62.984   0.0000   0.0000  251.637   10.944  ?   ?  0.000000 10.94449 
1 1 1    4  -15   34 o  289.744   8.3488  972.426   55.397  998.119   78.065  946.363   78.624  292.098   11.682  284.206   12.095 7.892517 16.81544 
1 1 1    4  -15   35 o  147.110   6.5453  250.207   22.018  231.728   30.196  271.186   32.174  140.912   9.4015  152.528   9.2450 -11.61586 13.18550 
1 1 1    4  -15   36 o  150.649   6.7233  262.875   23.161  248.707   32.444  277.599   33.074  145.680   9.7712  154.062   9.4095 -8.382767 13.56525 
1 1 1    4  -15   37 f  103.553   9.9809  126.820   23.400   0.0000   0.0000  126.820   23.400  ?   ?   103.553   9.9809 0.000000 9.980850 
1 1 1    4  -15   38 o  199.585   7.1068  463.846   32.464  443.742   45.810  484.130   46.014  193.509   10.364  202.404   9.9473 -8.894852 14.36561 
1 1 1    4  -15   39 o   68.961   7.7583   56.359   12.052   70.229   16.645   41.071   17.475   76.417   9.7210   56.916   13.583 19.50095 16.70294 
1 1 1    4  -15   40 o   82.536   7.5387   80.662   14.107   76.898   20.660   83.950   19.308   78.805   11.799   83.076   10.363 -4.271095 15.70331 
1 1 1    4  -15   41 o   67.008   8.1857   54.002   12.314   38.626   18.041   67.412   16.848   54.166   14.315   74.088   10.189 -19.92257 17.57133 
1 1 1    4  -15   42 o   27.676   10.523   7.2455   9.2243  -7.7943   14.270   18.041   12.090   24.429   11.210   37.960   12.226 -13.53143 16.58716 
1 1 1    4  -15   43 f   64.343   12.787   54.626   18.197   54.626   18.197   0.0000   0.0000   64.343   12.787  ?   ?  0.000000 12.78708 
1 1 1    4  -15   44 o   28.367   10.730   8.3061   9.5600   19.499   14.433  -0.4434   12.761   38.722   13.378   25.620   11.260 13.10174 17.48562 
1 1 1    4  -15   45 o   29.537   10.808   9.9472   9.5487   17.390   14.391   4.0929   12.763   36.874   13.301   27.736   11.709 9.137339 17.72067 
1 1 1    4  -15   46 o   57.425   12.703   45.788   16.279   0.0000   0.0000   45.788   16.279  ?   ?    57.425   12.703 0.000000 12.70311 
1 1 1    4  -15   48 o   32.179   10.811   13.905   9.4155   11.875   13.563   15.793   13.081   31.680   12.557   34.148   12.624 -2.467878 17.80584 
1 1 1    4  -14    0 o  733.400   24.353  6196.94  408.868   0.0000   0.0000  6196.94  408.868  ?   ?   733.400   24.353 0.000000 24.35261 
1 1 1    4  -14    1 o  330.754   12.561  1257.14   95.069  1257.14   95.069   0.0000   0.0000  330.754   12.561  ?   ?  0.000000 12.56108 
1 1 1    4  -14    2 o  757.778   17.635  6596.78  306.356  6803.25  432.926  6389.68  433.580  768.337   24.611  744.453   25.443 23.88361 35.39831 
1 1 1    4  -14    3 o  687.329   16.113  5425.39  253.882  5630.25  358.929  5220.28  359.157  699.204   22.422  673.109   23.311 26.09479 32.34375 
1 1 1    4  -14    4 o  458.047   16.084  2412.44  168.630   0.0000   0.0000  2412.44  168.630  ?   ?   458.047   16.084 0.000000 16.08426 
1 1 1    4  -14    5 o  557.462   13.360  3566.75  170.731  3780.40  241.546  3353.43  241.355  573.283   18.403  539.780   19.537 33.50366 26.83980 
1 1 1    4  -14    6 o  240.210   7.2875  662.247   40.083  652.236   56.802  672.177   56.572  238.222   10.426  241.855   10.227 -3.633148 14.60453 
1 1 1    4  -14    7 o  281.190   7.9769  907.431   51.368  890.128   72.826  924.563   72.466  278.307   11.439  283.665   11.165 -5.358002 15.98500 
1 1 1    4  -14    8 o  757.686   25.027  6616.35  434.117  6616.35  434.117   0.0000   0.0000  757.686   25.027  ?   ?  0.000000 25.02735 
1 1 1    4  -14    9 o  552.591   18.846  3512.68  238.386  3512.68  238.386   0.0000   0.0000  552.591   18.846  ?   ?  0.000000 18.84576 
1 1 1    4  -14   10 o  460.125   11.374  2428.90  119.978  2405.11  169.963  2452.52  169.388  457.369   16.236  461.879   16.022 -4.509674 22.81024 
1 1 1    4  -14   11 o  622.980   14.725  4455.25  210.295  4603.29  297.734  4307.87  297.072  632.461   20.562  611.729   21.216 20.73279 29.54530 
1 1 1    4  -14   12 o  208.406   6.7957  498.532   32.423  565.840   46.166  433.017   45.547  221.932   9.0934  194.020   10.277 27.91194 13.72257 
1 1 1    4  -14   13 o  704.104   23.369  5712.23  376.688   0.0000   0.0000  5712.23  376.688  ?   ?   704.104   23.369 0.000000 23.36943 
1 1 1    4  -14   14 o  556.084   18.928  3558.76  240.937   0.0000   0.0000  3558.76  240.937  ?   ?   556.084   18.928 0.000000 18.92770 
1 1 1    4  -14   15 o  1045.85   23.928 12599.66  573.697 12482.52  811.666 12716.60  810.994  1037.78   34.164  1047.59   33.814 -9.812988 48.06830 
1 1 1    4  -14   16 o  903.392   20.803  9393.08  430.829  9343.17  609.615  9442.87  608.955  898.617   29.633  903.459   29.441 -4.841309 41.77212 
1 1 1    4  -14   17 o  654.413   15.436  4921.35  231.564  4909.64  327.790  4933.00  327.174  652.420   21.948  653.990   21.853 -1.569397 30.97209 
1 1 1    4  -14   18 o  506.331   12.365  2944.11  143.526  2774.41  203.220  3113.00  202.734  490.668   18.098  519.939   17.032 -29.27142 24.85181 
1 1 1    4  -14   19 o  475.559   11.756  2597.46  128.160  2339.66  181.456  2854.06  181.036  450.444   17.606  497.835   15.883 -47.39114 23.71197 
1 1 1    4  -14   20 o  181.191   6.5155  377.078   27.019  370.517   38.485  383.456   37.943  179.407   9.3900  182.545   9.0957 -3.137558 13.07308 
1 1 1    4  -14   21 o  599.429   20.409  4160.80  280.042  4160.80  280.042   0.0000   0.0000  599.429   20.409  ?   ?  0.000000 20.40892 
1 1 1    4  -14   22 o  345.657   13.124  1377.70  103.803  1377.70  103.803   0.0000   0.0000  345.657   13.124  ?   ?  0.000000 13.12369 
1 1 1    4  -14   23 o   84.912   5.8422   83.123   11.303   86.704   16.080   79.624   15.892   86.495   8.2075   82.821   8.4901 3.673737 11.80871 
1 1 1    4  -14   24 f  694.767   16.429  5588.86  261.666  5494.98  370.190  5682.59  369.913  684.879   23.614  696.750   23.192 -11.87146 33.09756 
1 1 1    4  -14   25 o  196.531   6.7881  444.135   30.537  487.967   43.487  401.498   42.890  205.741   9.2438  186.477   10.070 19.26358 13.66975 
1 1 1    4  -14   27 o  431.913   15.603  2170.38  154.234   0.0000   0.0000  2170.38  154.234  ?   ?   431.913   15.603 0.000000 15.60269 
1 1 1    4  -14   28 o  184.938   6.6551  393.659   28.169  424.435   40.008  363.404   39.668  191.699   9.1301  177.241   9.8011 14.45728 13.39478 
1 1 1    4  -14   29 o   65.339   8.6561   50.052   12.647   0.0000   0.0000   50.052   12.647  ?   ?    65.339   8.6561 0.000000 8.656077 
1 1 1    4  -14   30 o  280.456   11.570  913.329   74.227  913.329   74.227   0.0000   0.0000  280.456   11.570  ?   ?  0.000000 11.56997 
1 1 1    4  -14   31 o  213.499   10.058  528.603   49.088  528.603   49.088   0.0000   0.0000  213.499   10.058  ?   ?  0.000000 10.05774 
1 1 1    4  -14   32 o  398.923   10.368  1845.72   94.738  1929.73  133.809  1761.28  134.151  405.708   14.410  387.122   15.146 18.58609 20.90540 
1 1 1    4  -14   33 f  185.863   9.5647  401.151   40.616  401.151   40.616   0.0000   0.0000  185.863   9.5647  ?   ?  0.000000 9.564722 
1 1 1    4  -14   34 o  121.061   8.5577  170.408   23.597  170.408   23.597   0.0000   0.0000  121.061   8.5577  ?   ?  0.000000 8.557673 
1 1 1    4  -14   35 o  167.715   6.6916  325.048   25.676  377.715   36.808  275.132   35.834  180.257   8.9353  153.420   10.247 26.83710 13.59580 
1 1 1    4  -14   36 o  150.844   6.6990  263.347   23.108  273.898   32.319  252.313   33.051  153.182   9.2466  146.812   9.8778 6.370346 13.53032 
1 1 1    4  -14   37 o  143.391   6.6871  238.392   21.921  244.156   30.685  232.385   31.327  144.351   9.3224  140.661   9.7759 3.689575 13.50839 
1 1 1    4  -14   38 o  177.068   10.004  369.944   40.442   0.0000   0.0000  369.944   40.442  ?   ?   177.068   10.004 0.000000 10.00387 
1 1 1    4  -14   39 o   51.028   8.8019   31.421   9.9245   22.743   12.944   43.798   15.459   42.912   12.439   59.532   11.745 -16.62016 17.10747 
1 1 1    4  -14   40 o  127.237   6.6293  189.369   19.270  184.957   26.808  194.086   27.718  124.457   9.4673  127.459   9.5559 -3.002197 13.45152 
1 1 1    4  -14   41 o   24.549   10.087   2.9753   9.1067   6.7644   14.319   0.4019   11.801   31.502   12.759   25.778   11.081 5.724247 16.89898 
1 1 1    4  -14   42 o  125.966   6.8034  187.352   19.573  177.374   27.876  197.054   27.490  120.398   10.195  127.479   9.4743 -7.080788 13.91796 
1 1 1    4  -14   43 o   52.762   9.3486   34.704   10.894   7.8426   16.115   57.310   14.783   32.732   13.430   67.893   9.7800 -35.16081 16.61350 
1 1 1    4  -14   44 o   30.994   12.633   7.5949   14.143   7.5949   14.143   0.0000   0.0000   30.994   12.633  ?   ?  0.000000 12.63311 
1 1 1    4  -14   45 o   69.666   7.9502   59.587   12.470   59.519   18.197   59.647   17.122   66.700   12.356   67.413   11.491 -0.7125397 16.87324 
1 1 1    4  -14   46 o   80.647   7.4613   79.482   13.638   81.529   19.338   77.457   19.236   78.991   10.975   76.721   11.273 2.269470 15.73347 
1 1 1    4  -14   47 o   63.005   12.231   54.991   17.029   0.0000   0.0000   54.991   17.029  ?   ?    63.005   12.231 0.000000 12.23134 
1 1 1    4  -14   48 o   45.690   13.392   31.203   14.931   0.0000   0.0000   31.203   14.931  ?   ?    45.690   13.392 0.000000 13.39236 
1 1 1    4  -13    1 o  957.018   31.298 10597.21  685.719   0.0000   0.0000 10597.21  685.719  ?   ?   957.018   31.298 0.000000 31.29763 
1 1 1    4  -13    2 o  625.340   14.813  4491.06  212.357  4586.68  299.910  4394.91  300.728  631.033   20.760  617.609   21.272 13.42316 29.72351 
1 1 1    4  -13    3 f  257.859   10.793  764.276   63.660   0.0000   0.0000  764.276   63.660  ?   ?   257.859   10.793 0.000000 10.79318 
1 1 1    4  -13    4 o  293.408   8.1924  988.134   55.050  979.980   77.763  996.325   77.942  291.986   11.641  294.420   11.571 -2.433716 16.41293 
1 1 1    4  -13    5 o  530.750   12.812  3233.64  155.881  3104.26  220.443  3363.03  220.456  519.276   18.548  540.601   17.813 -21.32520 25.71636 
1 1 1    4  -13    6 o  454.878   11.257  2374.33  117.384  2572.22  166.121  2176.99  165.891  472.983   15.341  434.961   16.668 38.02234 22.65310 
1 1 1    4  -13    7 o  179.901   6.3607  371.558   26.191  391.252   37.200  352.201   36.881  184.483   8.8216  174.986   9.2266 9.496841 12.76522 
1 1 1    4  -13    8 o  798.596   18.486  7330.04  338.422  7439.95  478.814  7220.33  478.388  803.072   26.043  791.044   26.417 12.02826 37.09591 
1 1 1    4  -13    9 o  711.477   23.613  5832.93  384.602  5832.93  384.602   0.0000   0.0000  711.477   23.613  ?   ?  0.000000 23.61316 
1 1 1    4  -13   10 o  670.114   22.359  5171.31  342.992  5171.31  342.992   0.0000   0.0000  670.114   22.359  ?   ?  0.000000 22.35860 
1 1 1    4  -13   11 o  615.887   14.586  4354.25  205.942  4338.55  291.522  4369.90  290.970  613.965   20.742  616.196   20.627 -2.230957 29.25269 
1 1 1    4  -13   12 o  604.609   14.367  4196.04  199.125  3973.30  281.858  4417.98  281.354  587.499   20.961  619.678   19.831 -32.17920 28.85578 
1 1 1    4  -13   13 o  775.750   17.992  6913.65  319.959  7037.05  452.783  6790.58  452.198  781.363   25.311  767.470   25.738 13.89282 36.09877 
1 1 1    4  -13   14 o  926.286   21.281  9867.72  451.895  9726.09  639.351 10009.10  638.802  917.516   30.439  930.894   29.973 -13.37817 42.71906 
1 1 1    4  -13   15 o  709.893   23.558  5808.06  382.852   0.0000   0.0000  5808.06  382.852  ?   ?   709.893   23.558 0.000000 23.55811 
1 1 1    4  -13   16 o  1165.93   37.904 15789.54  1011.75   0.0000   0.0000 15789.54  1011.75  ?   ?   1165.93   37.904 0.000000 37.90352 
1 1 1    4  -13   17 o  1082.03   24.768 13497.93  614.378 12809.68  869.128 14185.33  868.595  1050.06   36.159  1105.80   34.306 -55.73853 49.84370 
1 1 1    4  -13   18 o  750.571   17.525  6478.77  301.540  5940.49  426.677  7015.85  426.206  716.831   26.008  779.602   23.876 -62.77118 35.30534 
1 1 1    4  -13   19 o  642.164   15.211  4740.38  223.926  4343.20  316.893  5136.48  316.465  613.205   22.581  667.320   20.712 -54.11456 30.64149 
1 1 1    4  -13   20 o  575.106   13.779  3801.88  181.657  3869.23  257.174  3734.82  256.629  579.052   19.401  568.833   19.710 10.21906 27.65627 
1 1 1    4  -13   21 o  498.613   12.219  2857.59  139.672  2801.62  197.762  2913.30  197.292  492.676   17.538  502.487   17.152 -9.811127 24.53108 
1 1 1    4  -13   22 f  387.796   14.258  1734.15  126.535  1734.15  126.535   0.0000   0.0000  387.796   14.258  ?   ?  0.000000 14.25769 
1 1 1    4  -13   23 o  318.650   12.424  1170.65   90.578  1170.65   90.578   0.0000   0.0000  318.650   12.424  ?   ?  0.000000 12.42352 
1 1 1    4  -13   24 o  485.443   11.980  2714.19  133.321  2650.12  188.651  2778.12  188.437  478.149   17.239  489.707   16.810 -11.55795 24.07824 
1 1 1    4  -13   25 o  201.234   9.7680  466.999   44.927  466.999   44.927   0.0000   0.0000  201.234   9.7680  ?   ?  0.000000 9.768025 
1 1 1    4  -13   26 o  339.613   9.1514  1328.07   71.183  1352.38  100.799  1303.88  100.536  341.950   12.882  335.704   13.089 6.245361 18.36450 
1 1 1    4  -13   27 o  457.254   16.324  2432.95  170.837   0.0000   0.0000  2432.95  170.837  ?   ?   457.254   16.324 0.000000 16.32386 
1 1 1    4  -13   28 o  348.701   13.281  1410.28  105.969   0.0000   0.0000  1410.28  105.969  ?   ?   348.701   13.281 0.000000 13.28078 
1 1 1    4  -13   29 o  156.059   6.2995  280.376   22.491  305.987   32.096  255.669   31.524  162.740   8.6341  148.619   9.2994 14.12181 12.68964 
1 1 1    4  -13   30 o  245.376   7.5258  693.877   42.283  709.465   59.727  678.215   59.869  247.480   10.552  241.891   10.824 5.588242 15.11616 
1 1 1    4  -13   31 o  121.125   8.5267  170.079   23.525   0.0000   0.0000  170.079   23.525  ?   ?   121.125   8.5267 0.000000 8.526659 
1 1 1    4  -13   32 f  220.578   7.1699  561.120   36.207  566.354   50.972  555.790   51.440  220.947   10.090  218.822   10.283 2.125168 14.40678 
1 1 1    4  -13   33 o   66.864   6.5815   51.975   9.9576   50.894   14.155   53.035   14.010   65.617   9.7023   67.076   9.3664 -1.458916 13.48565 
1 1 1    4  -13   34 o   54.711   12.556   36.324   15.414   36.324   15.414   0.0000   0.0000   54.711   12.556  ?   ?  0.000000 12.55603 
1 1 1    4  -13   35 o  142.102   9.3626  235.274   30.330  235.274   30.330   0.0000   0.0000  142.102   9.3626  ?   ?  0.000000 9.362646 
1 1 1    4  -13   36 o   89.282   6.5826   92.485   13.378  100.730   20.010   85.820   17.990   92.605   9.5631   85.454   9.3350 7.151230 13.36393 
1 1 1    4  -13   37 o   67.151   7.1892   52.778   10.895   58.320   16.942   48.870   14.227   69.745   10.957   63.954   10.034 5.791142 14.85685 
1 1 1    4  -13   38 o   58.109   8.2121   40.067   10.635   29.471   13.982   54.613   16.382   48.881   12.446   67.256   11.006 -18.37470 16.61411 
1 1 1    4  -13   39 o  114.828   9.6743  156.457   25.230   0.0000   0.0000  156.457   25.230  ?   ?   114.828   9.6743 0.000000 9.674343 
1 1 1    4  -13   40 o  136.117   6.6287  216.396   20.622  205.107   28.631  228.567   29.729  131.187   9.5863  138.613   9.4114 -7.426483 13.43395 
1 1 1    4  -13   41 o   24.037   9.6336   3.7191   8.0708  -2.5841   10.997   11.076   11.881   23.432   10.369   32.746   12.044 -9.314093 15.89294 
1 1 1    4  -13   42 o   98.447   6.9942  114.633   15.682  117.593   22.524  111.848   21.847   98.076   10.165   95.659   10.116 2.417648 14.34078 
1 1 1    4  -13   43 o   68.360   8.0275   56.503   12.340   50.887   18.009   61.474   16.943   62.324   13.025   69.882   10.935 -7.557709 17.00654 
1 1 1    4  -13   44 o   43.544   10.567   24.480   10.440   37.748   15.451   13.332   14.163   53.121   12.833   34.667   13.071 18.45458 18.31789 
1 1 1    4  -13   45 o   16.835   8.2942 -22.0692   11.373 -22.0692   11.373   0.0000   0.0000   16.835   8.2942  ?   ?  0.000000 8.294218 
1 1 1    4  -13   46 o   24.743   10.891  -0.4097   11.978  -0.4097   11.978   0.0000   0.0000   24.743   10.891  ?   ?  0.000000 10.89066 
1 1 1    4  -13   47 o   37.250   10.633   18.619   9.5274   4.6040   13.678   31.830   13.279   28.286   12.038   47.862   12.098 -19.57537 17.06730 
1 1 1    4  -13   48 o   66.807   12.076   62.132   17.814   0.0000   0.0000   62.132   17.814  ?   ?    66.807   12.076 0.000000 12.07572 
1 1 1    4  -13   49 o   56.022   12.882   45.608   16.199   0.0000   0.0000   45.608   16.199  ?   ?    56.022   12.882 0.000000 12.88247 
1 1 1    4  -12    0 o  391.705   10.082  1761.69   90.461  1718.66  127.148  1805.78  128.728  386.546   14.374  396.252   14.194 -9.705841 20.20074 
1 1 1    4  -12    1 o  721.828   24.044  6016.46  397.317   0.0000   0.0000  6016.46  397.317  ?   ?   721.828   24.044 0.000000 24.04420 
1 1 1    4  -12    2 o  145.232   8.5507  242.801   28.342   0.0000   0.0000  242.801   28.342  ?   ?   145.232   8.5507 0.000000 8.550730 
1 1 1    4  -12    3 o  562.688   13.501  3636.84  174.148  3758.42  245.957  3514.62  246.608  571.142   18.811  552.177   19.513 18.96448 27.10324 
1 1 1    4  -12    4 o  343.285   9.1079  1353.02   71.613  1405.09  101.128  1300.64  101.424  349.568   12.640  336.259   13.183 13.30939 18.26373 
1 1 1    4  -12    5 o  530.289   12.805  3229.29  155.669  3335.39  220.083  3123.07  220.215  538.160   17.864  520.643   18.480 17.51685 25.70259 
1 1 1    4  -12    6 o  550.810   13.227  3484.25  167.019  3411.12  236.214  3557.35  236.187  544.121   18.966  555.734   18.565 -11.61304 26.54009 
1 1 1    4  -12    7 o  427.667   10.726  2100.27  105.078  2164.39  148.727  2036.36  148.479  433.779   14.979  420.693   15.422 13.08597 21.49877 
1 1 1    4  -12    8 o  225.543   7.0362  583.928   36.336  600.507   51.521  567.522   51.252  228.568   9.8559  222.175   10.089 6.393555 14.10419 
1 1 1    4  -12    9 o  289.765   8.1208  963.738   53.891  919.538   76.350  1007.62   76.078  282.815   11.802  296.113   11.228 -13.29825 16.28960 
1 1 1    4  -12   10 o  754.484   24.937  6565.17  430.712  6565.17  430.712   0.0000   0.0000  754.484   24.937  ?   ?  0.000000 24.93650 
1 1 1    4  -12   11 o  655.578   21.921  4949.65  328.976  4949.65  328.976   0.0000   0.0000  655.578   21.921  ?   ?  0.000000 21.92055 
1 1 1    4  -12   12 o  918.321   21.084  9696.88  443.859  9853.11  627.977  9540.91  627.447  923.790   29.692  908.918   30.155 14.87195 42.31911 
1 1 1    4  -12   13 o  211.020   6.8423  511.109   33.056  515.197   46.946  507.089   46.553  211.717   9.6983  210.042   9.6944 1.675781 13.71266 
1 1 1    4  -12   14 o  852.324   19.641  8349.35  383.774  8656.95  543.013  8042.37  542.465  866.356   27.375  834.809   28.387 31.54675 39.43637 
1 1 1    4  -12   15 o  984.027   22.562 11140.58  508.955 10592.33  719.996 11688.15  719.547  956.956   32.869  1005.72   31.247 -48.76801 45.35124 
1 1 1    4  -12   16 o  223.249   9.9698  572.864   50.895   0.0000   0.0000  572.864   50.895  ?   ?   223.249   9.9698 0.000000 9.969813 
1 1 1    4  -12   17 o  844.086   27.715  8229.26  535.560   0.0000   0.0000  8229.26  535.560  ?   ?   844.086   27.715 0.000000 27.71478 
1 1 1    4  -12   18 o  171.819   6.3526  338.980   24.979  331.151   35.405  346.740   35.247  169.659   9.1369  173.635   8.8844 -3.975693 12.74422 
1 1 1    4  -12   19 o  391.638   10.064  1761.21   90.281  1824.92  127.918  1697.98  127.437  398.334   14.030  384.167   14.496 14.16678 20.17393 
1 1 1    4  -12   20 o  323.082   8.7937  1198.54   65.070  1171.75   92.216  1225.10   91.830  319.151   12.629  326.376   12.295 -7.225555 17.62585 
1 1 1    4  -12   21 o  499.638   12.230  2868.20  140.078  2833.73  198.308  2902.52  197.894  495.712   17.478  501.743   17.230 -6.030273 24.54324 
1 1 1    4  -12   22 o  440.301   11.055  2228.95  111.501  2225.38  157.882  2232.50  157.490  439.265   15.704  439.980   15.639 -0.7149658 22.16286 
1 1 1    4  -12   23 o  194.537   6.7149  434.784   29.901  397.611   42.384  471.617   42.189  185.753   9.9901  202.431   9.1147 -16.67776 13.52332 
1 1 1    4  -12   24 o  392.444   14.395  1778.71  129.290  1778.71  129.290   0.0000   0.0000  392.444   14.395  ?   ?  0.000000 14.39542 
1 1 1    4  -12   25 o  151.406   8.8322  264.387   30.523  264.387   30.523   0.0000   0.0000  151.406   8.8322  ?   ?  0.000000 8.832203 
1 1 1    4  -12   26 f  326.850   8.9111  1229.54   66.708  1272.33   94.463  1186.97   94.215  331.857   12.439  320.429   12.852 11.42807 17.88574 
1 1 1    4  -12   27 o   79.644   8.1104   73.688   14.602   0.0000   0.0000   73.688   14.602  ?   ?    79.644   8.1104 0.000000 8.110431 
1 1 1    4  -12   28 o  101.984   5.9393  119.852   13.826  138.498   19.929  102.553   19.196  109.439   7.9988   93.950   9.0239 15.48937 12.05863 
1 1 1    4  -12   29 o  243.822   10.647  687.650   59.369   0.0000   0.0000  687.650   59.369  ?   ?   243.822   10.647 0.000000 10.64725 
1 1 1    4  -12   30 o  289.436   8.2769  965.889   54.862  1021.92   77.590  909.865   77.584  296.942   11.419  279.968   12.117 16.97375 16.65009 
1 1 1    4  -12   31 o  172.628   6.5225  343.292   25.766  347.151   36.412  339.422   36.465  173.171   9.2051  171.205   9.3261 1.966431 13.10383 
1 1 1    4  -12   32 o  317.711   8.7974  1166.32   64.013  1166.86   90.267  1165.77   90.790  316.515   12.465  316.335   12.545 0.1800842 17.68437 
1 1 1    4  -12   33 o  124.743   8.7053  180.614   24.738  180.614   24.738   0.0000   0.0000  124.743   8.7053  ?   ?  0.000000 8.705295 
1 1 1    4  -12   34 o   43.501   9.2724   22.725   8.9640   53.455   14.528   3.8352   11.391   67.258   9.7027   28.030   11.370 39.22830 14.94701 
1 1 1    4  -12   35 o  140.268   6.4163  227.211   20.577  240.447   29.666  214.939   28.566  143.786   9.0460  135.874   9.2256 7.911667 12.92059 
1 1 1    4  -12   36 o   69.343   11.109   57.446   17.064   57.446   17.064   0.0000   0.0000   69.343   11.109  ?   ?  0.000000 11.10941 
1 1 1    4  -12   37 f   59.500   7.1894   41.535   9.6078   44.528   14.078   38.925   13.145   60.919   10.457   56.865   10.469 4.054535 14.79718 
1 1 1    4  -12   38 o  197.701   7.0487  453.503   31.895  527.630   45.322  380.773   44.893  212.314   9.3346  179.578   10.957 32.73557 14.39420 
1 1 1    4  -12   39 o   72.852   7.5473   62.433   12.422   57.691   17.144   67.674   18.024   68.941   11.234   74.930   10.805 -5.989624 15.58704 
1 1 1    4  -12   40 o  109.791   9.7069  143.768   24.180   0.0000   0.0000  143.768   24.180  ?   ?   109.791   9.7069 0.000000 9.706903 
1 1 1    4  -12   41 o   77.856   7.0905   71.535   12.517   64.867   17.219   79.007   18.226   72.821   10.628   80.734   10.066 -7.912933 14.63797 
1 1 1    4  -12   42 o   54.977   11.601   38.250   14.161   38.250   14.161   0.0000   0.0000   54.977   11.601  ?   ?  0.000000 11.60106 
1 1 1    4  -12   43 o   91.357   7.1197   99.210   14.793  103.049   21.203   95.568   20.650   91.395   10.299   87.890   10.453 3.505592 14.67444 
1 1 1    4  -12   44 f   83.316   7.3152   83.279   13.830   86.614   19.821   80.114   19.307   82.991   10.665   79.655   10.855 3.335686 15.21733 
1 1 1    4  -12   45 o   56.638   13.014   43.433   16.542   43.433   16.542   0.0000   0.0000   56.638   13.014  ?   ?  0.000000 13.01380 
1 1 1    4  -12   46 o   30.838   12.173   9.2785   12.698   9.2785   12.698   0.0000   0.0000   30.838   12.173  ?   ?  0.000000 12.17287 
1 1 1    4  -12   47 o   40.760   12.909   23.109   13.522   0.0000   0.0000   23.109   13.522  ?   ?    40.760   12.909 0.000000 12.90892 
1 1 1    4  -12   48 o   48.604   9.6115   31.044   10.330   31.638   14.633   30.455   14.584   46.641   13.132   45.715   13.189 0.9256973 18.61161 
1 1 1    4  -12   49 o   31.801   12.296   12.252   12.739   0.0000   0.0000   12.252   12.739  ?   ?    31.801   12.296 0.000000 12.29622 
1 1 1    4  -11    0 o  432.671   10.912  2150.39  108.145  2138.11  152.146  2162.93  153.747  430.971   15.425  433.460   15.497 -2.488525 21.86523 
1 1 1    4  -11    1 o  318.667   12.434  1168.13   90.658   0.0000   0.0000  1168.13   90.658  ?   ?   318.667   12.434 0.000000 12.43376 
1 1 1    4  -11    2 o  372.681   13.802  1598.34  117.713   0.0000   0.0000  1598.34  117.713  ?   ?   372.681   13.802 0.000000 13.80192 
1 1 1    4  -11    3 o  189.519   9.3147  413.180   40.345   0.0000   0.0000  413.180   40.345  ?   ?   189.519   9.3147 0.000000 9.314694 
1 1 1    4  -11    4 o  686.308   22.924  5444.42  360.170   0.0000   0.0000  5444.42  360.170  ?   ?   686.308   22.924 0.000000 22.92449 
1 1 1    4  -11    5 o  184.908   6.4284  392.600   27.208  395.527   38.381  389.643   38.575  185.436   9.0562  184.040   9.1720 1.395920 12.88950 
1 1 1    4  -11    6 o  778.661   18.090  6980.09  322.916  7237.66  456.618  6722.40  456.727  790.885   25.217  761.901   26.188 28.98389 36.35556 
1 1 1    4  -11    7 o  555.524   13.324  3545.38  169.679  3877.55  240.012  3213.48  239.913  580.136   18.069  527.783   19.864 52.35284 26.85298 
1 1 1    4  -11    8 f  554.667   13.303  3534.02  169.150  3590.33  239.329  3477.81  239.101  558.170   18.730  549.298   19.016 8.871521 26.69173 
1 1 1    4  -11    9 o  920.867   21.169  9768.00  446.877 10094.52  632.143  9441.83  631.817  933.493   29.577  902.449   30.584 31.04401 42.54635 
1 1 1    4  -11   10 o  235.124   7.1915  634.589   38.717  623.643   54.887  645.429   54.622  232.906   10.305  236.962   10.078 -4.056198 14.41433 
1 1 1    4  -11   11 o  327.995   12.515  1236.61   93.927  1236.61   93.927   0.0000   0.0000  327.995   12.515  ?   ?  0.000000 12.51472 
1 1 1    4  -11   12 o  122.929   8.1298  174.058   22.782  174.058   22.782   0.0000   0.0000  122.929   8.1298  ?   ?  0.000000 8.129783 
1 1 1    4  -11   13 o  920.198   21.151  9737.16  446.190  9306.05  631.223 10167.68  630.792  897.480   30.726  938.473   29.356 -40.99316 42.49527 
1 1 1    4  -11   14 o  308.312   8.4777  1090.92   59.862  1004.86   84.827  1176.30   84.490  295.661   12.544  319.995   11.537 -24.33401 17.04229 
1 1 1    4  -11   15 o  928.829   21.348  9920.28  454.551  9323.85  643.022 10516.00  642.641  898.306   31.273  954.506   29.404 -56.19922 42.92536 
1 1 1    4  -11   16 o  298.630   8.3067  1023.51   56.812  1047.09   80.585  1000.22   80.105  301.867   11.667  295.010   11.869 6.857147 16.64304 
1 1 1    4  -11   17 o  178.754   9.0726  367.433   37.056   0.0000   0.0000  367.433   37.056  ?   ?   178.754   9.0726 0.000000 9.072596 
1 1 1    4  -11   18 o  375.964   13.807  1625.06  118.798   0.0000   0.0000  1625.06  118.798  ?   ?   375.964   13.807 0.000000 13.80706 
1 1 1    4  -11   19 o  309.517   8.5342  1099.72   60.497  1082.96   85.747  1116.32   85.364  306.909   12.212  311.626   11.972 -4.716919 17.10111 
1 1 1    4  -11   20 o  734.666   17.160  6207.67  289.010  6123.71  408.936  6291.45  408.509  727.984   24.539  737.983   24.179 -9.999817 34.44991 
1 1 1    4  -11   21 o  321.800   8.7694  1189.12   64.632  1203.46   91.593  1174.90   91.216  323.448   12.375  319.572   12.475 3.876038 17.57197 
1 1 1    4  -11   22 o  331.114   8.9529  1259.34   67.895  1187.85   96.135  1330.48   95.902  321.178   13.084  340.029   12.323 -18.85101 17.97393 
1 1 1    4  -11   23 o  420.788   10.669  2035.91  102.834  2056.44  145.616  2015.48  145.244  422.252   15.067  418.000   15.183 4.251617 21.39004 
1 1 1    4  -11   25 o  401.626   14.670  1864.42  134.845  1864.42  134.845   0.0000   0.0000  401.626   14.670  ?   ?  0.000000 14.67044 
1 1 1    4  -11   27 o   16.503   6.9443   0.3179   4.4666  -0.5080   7.5477   0.7630   5.5410   20.712   8.8820   18.687   7.7899 2.025585 11.81410 
1 1 1    4  -11   28 o  286.445   8.1891  944.534   53.719  913.582   75.925  975.560   76.016  281.055   11.810  290.528   11.436 -9.472839 16.43960 
1 1 1    4  -11   29 o  150.019   6.2181  258.999   21.338  277.273   30.441  241.345   29.920  154.955   8.6032  144.471   9.0799 10.48466 12.50839 
1 1 1    4  -11   30 o  281.108   11.570  915.748   74.400   0.0000   0.0000  915.748   74.400  ?   ?   281.108   11.570 0.000000 11.56985 
1 1 1    4  -11   31 o  137.997   6.1576  219.373   19.430  208.874   27.411  229.976   27.547  134.267   8.9567  140.976   8.5641 -6.709381 12.39221 
1 1 1    4  -11   32 o  126.834   6.1126  185.435   17.720  205.438   25.032  165.341   25.089  133.221   8.2368  119.296   9.2461 13.92481 12.38283 
1 1 1    4  -11   33 o   54.081   7.6232   34.370   9.1893   36.237   14.542   33.129   11.857   54.810   11.914   52.618   10.198 2.191952 15.68245 
1 1 1    4  -11   34 o  255.880   7.7939  756.182   45.665  792.139   64.668  720.420   64.493  260.991   10.832  248.702   11.342 12.28870 15.68334 
1 1 1    4  -11   35 o   32.202   9.4740   12.217   7.4601   9.6091   12.921   13.520   9.1368   33.205   12.493   34.158   10.581 -0.9528503 16.37180 
1 1 1    4  -11   36 o  183.850   6.7626  390.465   28.453  423.886   40.244  357.061   40.234  190.941   9.2213  174.964   10.074 15.97736 13.65691 
1 1 1    4  -11   37 o  183.421   9.7757  392.898   40.957  392.898   40.957   0.0000   0.0000  183.421   9.7757  ?   ?  0.000000 9.775744 
1 1 1    4  -11   38 o  217.576   7.2876  549.136   36.298  580.082   51.447  518.464   51.219  222.416   10.117  209.978   10.675 12.43794 14.70747 
1 1 1    4  -11   39 o  146.020   6.5234  247.583   21.782  288.285   31.192  208.849   30.429  156.819   8.7108  132.890   10.063 23.92856 13.30970 
1 1 1    4  -11   40 o   22.887   9.5529   1.5367   8.3482  -8.3574   11.391   13.018   12.270   21.492   9.9177   34.758   12.311 -13.26543 15.80904 
1 1 1    4  -11   41 o   53.402   12.451   35.988   14.961   0.0000   0.0000   35.988   14.961  ?   ?    53.402   12.451 0.000000 12.45146 
1 1 1    4  -11   42 o   30.420   11.531   8.7500   11.055   8.7500   11.055   0.0000   0.0000   30.420   11.531  ?   ?  0.000000 11.53085 
1 1 1    4  -11   43 o   33.840   10.123   14.165   8.4599   21.587   11.345   4.8689   12.697   41.155   11.554   28.935   11.902 12.22050 16.58745 
1 1 1    4  -11   44 o   54.830   8.8754   37.132   10.775   23.187   15.785   49.297   14.744   42.229   13.994   62.436   10.685 -20.20694 17.60663 
1 1 1    4  -11   45 o   83.356   7.2683   83.672   13.750   93.222   19.603   74.422   19.292   86.159   10.117   75.997   11.427 10.16271 15.26213 
1 1 1    4  -11   46 o   60.937   11.851   49.178   15.959   0.0000   0.0000   49.178   15.959  ?   ?    60.937   11.851 0.000000 11.85072 
1 1 1    4  -11   47 o   47.230   13.120   31.286   14.712   31.286   14.712   0.0000   0.0000   47.230   13.120  ?   ?  0.000000 13.12017 
1 1 1    4  -11   48 o   51.208   9.5025   34.160   10.745   51.985   15.221   16.455   15.170   62.206   11.080   35.633   13.507 26.57249 17.47004 
1 1 1    4  -11   49 o   48.215   10.176   31.177   10.894   32.888   14.664   29.070   16.275   47.386   13.074   43.790   14.192 3.595303 19.29597 
1 1 1    4  -10    0 o  1067.66   35.100 13307.67  857.927   0.0000   0.0000 13307.67  857.927  ?   ?   1067.66   35.100 0.000000 35.10019 
1 1 1    4  -10    1 o  354.840   9.3998  1446.08   76.395  1446.62  107.424  1445.53  108.665  354.563   13.239  354.412   13.399 0.1511841 18.83646 
1 1 1    4  -10    2 o  325.849   8.8600  1219.33   66.122  1333.18   93.014  1103.02   94.015  340.481   11.935  309.529   13.280 30.95200 17.85537 
1 1 1    4  -10    3 o  617.359   14.647  4382.37  207.298  4335.12  292.750  4429.87  293.577  612.686   20.873  619.390   20.705 -6.703735 29.40049 
1 1 1    4  -10    4 o  457.755   16.132  2413.98  169.020   0.0000   0.0000  2413.98  169.020  ?   ?   457.755   16.132 0.000000 16.13188 
1 1 1    4  -10    5 o  577.158   19.612  3844.21  259.107   0.0000   0.0000  3844.21  259.107  ?   ?   577.158   19.612 0.000000 19.61179 
1 1 1    4  -10    6 o   48.770   5.5285   27.626   6.0722   32.097   8.5722   23.122   8.6026   52.389   7.3386   44.110   8.8159 8.279648 11.47059 
1 1 1    4  -10    7 o  726.628   16.962  6077.05  282.545  5967.23  399.513  6186.95  399.645  718.070   24.305  731.308   23.870 -13.23804 34.06627 
1 1 1    4  -10    8 o  670.456   15.754  5170.52  242.133  5238.11  342.482  5102.98  342.375  673.299   22.219  664.478   22.509 8.820496 31.62792 
1 1 1    4  -10    9 o  834.018   19.284  8011.98  368.703  8265.63  521.537  7758.56  521.314  844.737   26.966  818.108   27.837 26.62933 38.75666 
1 1 1    4  -10   10 o  801.925   18.574  7401.94  341.452  7773.38  483.038  7030.97  482.733  819.842   25.733  779.299   27.062 40.54297 37.34370 
1 1 1    4  -10   11 o  855.015   19.724  8413.87  386.600  8670.78  546.901  8157.28  546.568  865.850   27.588  839.558   28.440 26.29236 39.62205 
1 1 1    4  -10   12 o  426.656   10.714  2090.03  104.709  2057.28  148.248  2122.64  147.916  422.925   15.316  429.625   15.042 -6.700348 21.46694 
1 1 1    4  -10   13 o  1111.79   36.145 14331.11  920.017 14331.11  920.017   0.0000   0.0000  1111.79   36.145  ?   ?  0.000000 36.14529 
1 1 1    4  -10   14 o  341.031   12.863  1336.56  100.385  1336.56  100.385   0.0000   0.0000  341.031   12.863  ?   ?  0.000000 12.86335 
1 1 1    4  -10   15 o  510.496   12.405  2990.30  145.170  2861.64  205.463  3118.56  205.140  498.778   17.999  520.791   17.206 -22.01340 24.89989 
1 1 1    4  -10   16 o  175.927   6.3538  355.322   25.583  336.343   36.246  374.162   36.114  170.997   9.2812  180.413   8.7581 -9.416534 12.76109 
1 1 1    4  -10   17 o  365.755   9.5613  1535.48   80.100  1414.42  113.423  1655.93  113.136  350.735   14.136  379.627   13.019 -28.89182 19.21760 
1 1 1    4  -10   18 o  467.855   16.372  2517.49  175.322   0.0000   0.0000  2517.49  175.322  ?   ?   467.855   16.372 0.000000 16.37182 
1 1 1    4  -10   19 o  447.710   15.811  2305.59  162.026   0.0000   0.0000  2305.59  162.026  ?   ?   447.710   15.811 0.000000 15.81139 
1 1 1    4  -10   20 o  620.916   14.734  4429.17  209.729  4268.73  296.766  4589.26  296.437  608.445   21.309  631.036   20.519 -22.59052 29.58223 
1 1 1    4  -10   21 o  576.871   13.802  3823.40  182.528  3992.15  258.355  3655.22  257.912  588.514   19.175  562.962   20.016 25.55200 27.71902 
1 1 1    4  -10   22 f  674.134   15.879  5229.12  245.391  5257.42  347.230  5200.90  346.840  674.289   22.495  670.625   22.593 3.663696 31.88179 
1 1 1    4  -10   23 o  199.008   9.6173  455.823   43.745  455.823   43.745   0.0000   0.0000  199.008   9.6173  ?   ?  0.000000 9.617279 
1 1 1    4  -10   24 o   96.299   5.7892  106.766   12.721  116.693   18.069   97.010   17.913  100.514   7.9054   91.508   8.6412 9.005234 11.71176 
1 1 1    4  -10   25 o  243.218   10.543  681.578   58.645   0.0000   0.0000  681.578   58.645  ?   ?   243.218   10.543 0.000000 10.54313 
1 1 1    4  -10   26 o  416.669   15.097  2008.97  143.962  2008.97  143.962   0.0000   0.0000  416.669   15.097  ?   ?  0.000000 15.09650 
1 1 1    4  -10   27 o  157.733   8.9820  287.074   32.344  287.074   32.344   0.0000   0.0000  157.733   8.9820  ?   ?  0.000000 8.982045 
1 1 1    4  -10   28 o  221.601   7.1334  564.866   36.191  586.278   51.271  543.604   51.092  225.395   9.9472  216.967   10.302 8.428665 14.32025 
1 1 1    4  -10   29 o  268.975   7.9011  832.884   48.666  863.583   68.837  802.207   68.811  273.339   11.008  263.345   11.425 9.994080 15.86558 
1 1 1    4  -10   30 o  299.085   8.4320  1030.92   57.755  1015.11   81.561  1046.82   81.796  295.945   12.047  300.580   11.894 -4.635010 16.92933 
1 1 1    4  -10   31 o  212.598   10.015  523.129   48.672   0.0000   0.0000  523.129   48.672  ?   ?   212.598   10.015 0.000000 10.01489 
1 1 1    4  -10   32 o  102.860   6.2438  122.122   14.654  139.616   21.522  107.005   20.007  109.682   8.6290   95.838   9.2201 13.84438 12.62819 
1 1 1    4  -10   33 o  155.376   6.4459  278.291   22.910  293.440   32.799  263.858   32.013  159.132   9.0281  150.819   9.3046 8.312866 12.96460 
1 1 1    4  -10   34 o  142.472   6.3785  234.114   20.780  250.070   29.862  219.134   28.935  146.833   8.9135  137.353   9.2432 9.479904 12.84079 
1 1 1    4  -10   35 f  255.714   7.8123  755.633   45.743  851.527   64.787  660.309   64.594  270.614   10.463  237.746   11.889 32.86783 15.83768 
1 1 1    4  -10   36 f  148.887   6.4464  255.998   21.951  256.845   31.427  255.193   30.672  148.545   9.2752  148.112   9.0770 0.4325256 12.97773 
1 1 1    4  -10   37 o  152.754   6.5310  269.738   22.818  296.404   32.724  244.504   31.833  159.553   8.9828  144.686   9.6525 14.86708 13.18565 
1 1 1    4  -10   38 o  152.268   9.3697  271.221   32.548  271.221   32.548   0.0000   0.0000  152.268   9.3697  ?   ?  0.000000 9.369680 
1 1 1    4  -10   39 o   55.808   7.5505   36.821   9.4123   38.738   14.705   35.491   12.251   56.215   11.788   54.125   10.248 2.089890 15.62002 
1 1 1    4  -10   40 o   19.150   8.2165  -0.2284   6.4657   12.631   11.244  -6.5807   7.9029   33.958   11.804   17.642   8.1829 16.31618 14.36277 
1 1 1    4  -10   41 o   90.646   6.7474   96.315   13.921   95.220   19.203   97.528   20.209   89.156   9.5438   90.074   9.9529 -0.9186096 13.78928 
1 1 1    4  -10   42 o   61.238   11.622   46.935   15.719   0.0000   0.0000   46.935   15.719  ?   ?    61.238   11.622 0.000000 11.62174 
1 1 1    4  -10   43 f   30.754   10.088   11.180   8.2113   9.5027   11.125   13.187   12.171   30.895   11.598   34.271   12.248 -3.376293 16.86851 
1 1 1    4  -10   44 f   72.564   10.028   65.373   16.236   65.373   16.236   0.0000   0.0000   72.564   10.028  ?   ?  0.000000 10.02818 
1 1 1    4  -10   45 o   89.874   6.9381   96.632   14.184   92.448   19.884  100.965   20.239   85.790   10.317   89.934   9.9850 -4.143700 14.35789 
1 1 1    4  -10   46 o   38.361   10.402   19.142   9.3757   28.927   13.349   9.6171   13.171   46.308   12.349   31.469   12.405 14.83960 17.50384 
1 1 1    4  -10   47 o   49.053   9.8351   31.079   10.674   43.625   15.875   20.727   14.421   56.525   12.576   39.224   13.378 17.30111 18.36094 
1 1 1    4  -10   48 o  133.347   9.9017  228.516   30.053  228.516   30.053   0.0000   0.0000  133.347   9.9017  ?   ?  0.000000 9.901703 
1 1 1    4  -10   49 o   33.573   10.943   15.116   9.6693   10.958   12.772   20.699   14.800   31.125   12.232   38.159   13.520 -7.033697 18.23256 
1 1 1    4   -9    0 o  237.337   7.4191  646.773   40.317  639.041   56.302  654.909   57.759  235.711   10.445  238.615   10.585 -2.903290 14.87124 
1 1 1    4   -9    1 o   69.502   5.5384   55.743   8.7513   50.634   12.104   61.340   12.668   65.930   8.1838   72.717   7.7171 -6.787247 11.24844 
1 1 1    4   -9    2 o  227.276   7.1609  593.071   37.263  603.867   52.273  581.918   53.133  229.159   9.9744  224.921   10.332 4.238174 14.36122 
1 1 1    4   -9    3 o  437.201   10.969  2195.87  109.855  2256.15  154.956  2134.95  155.766  442.702   15.291  430.568   15.808 12.13382 21.99345 
1 1 1    4   -9    4 o  657.241   15.507  4967.43  233.645  5165.71  330.094  4768.37  330.755  668.878   21.556  642.401   22.494 26.47632 31.15502 
1 1 1    4   -9    5 o  531.886   18.266  3261.38  222.392   0.0000   0.0000  3261.38  222.392  ?   ?   531.886   18.266 0.000000 18.26612 
1 1 1    4   -9    6 o  304.233   11.890  1064.64   82.763   0.0000   0.0000  1064.64   82.763  ?   ?   304.233   11.890 0.000000 11.88965 
1 1 1    4   -9    7 o  619.615   14.674  4414.40  208.439  4436.02  294.662  4392.74  294.892  619.819   20.767  616.758   20.887 3.060486 29.45390 
1 1 1    4   -9    8 o  579.584   13.826  3861.34  183.702  3693.79  259.762  4028.97  259.825  565.633   20.065  590.945   19.205 -25.31183 27.77439 
1 1 1    4   -9    9 o   74.084   5.3904   63.270   9.0922   52.737   12.855   73.812   12.861   67.259   8.5289   79.904   7.0949 -12.64529 11.09418 
1 1 1    4   -9   10 o  274.880   7.8485  867.516   49.406  872.449   69.939  862.602   69.803  275.432   11.099  273.868   11.141 1.564636 15.72660 
1 1 1    4   -9   11 o  257.872   7.5576  763.412   44.629  791.506   63.241  735.540   62.990  262.387   10.535  252.898   10.890 9.488907 15.15224 
1 1 1    4   -9   12 o  1194.28   27.250 16479.76  746.062 16388.51  1055.22 16570.96  1054.96  1185.49   38.881  1192.19   38.651 -6.706421 54.82388 
1 1 1    4   -9   13 o  1040.31   23.807 12469.55  567.753 12028.57  803.086 12910.18  802.763  1018.30   34.452  1055.44   33.220 -37.13440 47.85905 
1 1 1    4   -9   14 o  644.685   21.590  4786.81  318.630  4786.81  318.630   0.0000   0.0000  644.685   21.590  ?   ?  0.000000 21.58999 
1 1 1    4   -9   15 o  502.742   17.381  2906.76  200.018  2906.76  200.018   0.0000   0.0000  502.742   17.381  ?   ?  0.000000 17.38116 
1 1 1    4   -9   16 o  1155.44   26.306 15375.61  696.784 15773.34  985.579 14978.16  985.224  1167.05   36.885  1136.91   37.854 30.13843 52.85319 
1 1 1    4   -9   17 o  438.833   10.957  2209.22  110.229  2222.50  156.069  2196.00  155.706  439.689   15.508  437.052   15.566 2.636597 21.97238 
1 1 1    4   -9   18 o  619.321   14.671  4403.70  208.294  4454.02  294.761  4353.52  294.384  622.000   20.701  614.907   20.914 7.092896 29.42647 
1 1 1    4   -9   19 o  531.914   18.240  3255.95  222.086   0.0000   0.0000  3255.95  222.086  ?   ?   531.914   18.240 0.000000 18.23996 
1 1 1    4   -9   20 o  117.061   8.2288  157.946   21.942   0.0000   0.0000  157.946   21.942  ?   ?   117.061   8.2288 0.000000 8.228779 
1 1 1    4   -9   21 o  254.946   7.5890  746.158   44.304  790.467   62.857  702.411   62.457  262.237   10.477  247.132   11.052 15.10414 15.22887 
1 1 1    4   -9   22 o  412.162   14.881  1955.59  140.370  1955.59  140.370   0.0000   0.0000  412.162   14.881  ?   ?  0.000000 14.88064 
1 1 1    4   -9   23 o  296.460   8.3227  1009.40   56.507  1016.11   80.046  1002.74   79.780  297.150   11.774  295.182   11.814 1.967987 16.67899 
1 1 1    4   -9   24 o   75.037   5.8157   64.974   9.9261   64.218   14.088   65.719   13.987   74.319   8.4171   75.215   8.2473 -0.8955460 11.78409 
1 1 1    4   -9   25 o  173.319   6.4504  345.192   25.584  366.618   36.357  324.175   36.009  178.426   8.9168  167.706   9.4039 10.71983 12.95928 
1 1 1    4   -9   26 o  220.738   7.1068  560.026   35.916  541.229   50.923  578.630   50.663  216.672   10.281  224.097   9.8861 -7.424744 14.26334 
1 1 1    4   -9   27 o  268.675   11.190  832.969   68.774  832.969   68.774   0.0000   0.0000  268.675   11.190  ?   ?  0.000000 11.19048 
1 1 1    4   -9   28 o  208.313   9.8554  500.756   46.931  500.756   46.931   0.0000   0.0000  208.313   9.8554  ?   ?  0.000000 9.855425 
1 1 1    4   -9   29 o  228.706   7.2379  601.821   37.900  603.234   53.457  600.393   53.742  228.545   10.229  227.992   10.309 0.5531769 14.52285 
1 1 1    4   -9   30 o  125.038   6.0305  180.025   17.235  181.389   24.350  178.656   24.398  125.229   8.5330  124.266   8.6180 0.9628754 12.12776 
1 1 1    4   -9   31 o  440.728   11.156  2247.80  112.622  2241.60  159.139  2254.03  159.405  437.994   15.876  439.217   15.858 -1.223175 22.43873 
1 1 1    4   -9   32 o  231.327   10.437  620.093   55.208   0.0000   0.0000  620.093   55.208  ?   ?   231.327   10.437 0.000000 10.43743 
1 1 1    4   -9   33 o  260.724   11.141  789.464   66.434   0.0000   0.0000  789.464   66.434  ?   ?   260.724   11.141 0.000000 11.14075 
1 1 1    4   -9   34 o   91.206   6.3143   96.185   13.121   96.315   19.471   96.076   17.758   90.773   9.4973   90.812   8.6340 -0.3898621E-01 12.83525 
1 1 1    4   -9   35 o  331.990   9.1256  1276.21   69.387  1381.40   98.044  1170.66   98.211  343.928   12.456  316.012   13.589 27.91544 18.43356 
1 1 1    4   -9   36 o  332.221   9.1493  1279.94   69.615  1372.53   98.354  1186.98   98.547  342.299   12.555  317.718   13.561 24.58041 18.48087 
1 1 1    4   -9   37 o  190.205   6.8953  418.145   30.016  426.661   42.492  409.664   42.406  191.359   9.7182  187.440   9.9040 3.918716 13.87561 
1 1 1    4   -9   38 o   48.712   8.0637   28.224   8.6901   22.368   13.748   32.121   11.215   43.210   12.899   51.668   9.8272 -8.457439 16.21594 
1 1 1    4   -9   39 o  154.947   9.5657  281.940   33.812  281.940   33.812   0.0000   0.0000  154.947   9.5657  ?   ?  0.000000 9.565729 
1 1 1    4   -9   40 o   13.230   6.3463  -7.9059   5.5493   2.6756   10.316 -12.2145   6.5828   25.899   10.698   13.366   6.5277 12.53354 12.53224 
1 1 1    4   -9   41 o  137.166   6.4652  219.391   20.272  242.789   28.753  196.262   28.586  143.294   8.7953  128.305   9.7929 14.98946 13.16279 
1 1 1    4   -9   42 o   99.254   6.7460  115.708   15.258  106.333   20.594  127.118   22.720   93.926   9.7037  102.743   9.7633 -8.816566 13.76533 
1 1 1    4   -9   44 o   83.000   6.8601   81.851   12.936   96.156   17.214   63.291   19.609   89.181   8.5236   69.990   12.688 19.19191 15.28542 
1 1 1    4   -9   45 o   41.472   13.361   22.590   14.438   0.0000   0.0000   22.590   14.438  ?   ?    41.472   13.361 0.000000 13.36118 
1 1 1    4   -9   46 o   39.936   12.745   21.137   13.159   0.0000   0.0000   21.137   13.159  ?   ?    39.936   12.745 0.000000 12.74472 
1 1 1    4   -9   47 o   34.056   10.321   14.971   8.7537   26.016   12.533   4.4489   12.232   43.835   12.084   27.573   11.540 16.26171 16.70884 
1 1 1    4   -9   48 o   59.598   8.7137   44.929   11.553   41.335   15.645   49.240   17.135   54.319   12.779   59.286   12.969 -4.966518 18.20700 
1 1 1    4   -9   49 o   32.523   12.902   12.060   14.330   12.060   14.330   0.0000   0.0000   32.523   12.902  ?   ?  0.000000 12.90183 
1 1 1    4   -8    0 o  419.827   15.160  2028.33  145.664  2028.33  145.664   0.0000   0.0000  419.827   15.160  ?   ?  0.000000 15.15987 
1 1 1    4   -8    1 o  889.889   20.524  9119.67  418.694  8780.97  591.343  9460.16  592.907  870.498   29.676  903.903   28.649 -33.40546 41.24874 
1 1 1    4   -8    2 o  308.247   8.5723  1090.81   60.517  1171.70   85.110  1008.09   86.065  319.276   11.648  296.031   12.712 23.24567 17.24119 
1 1 1    4   -8    3 o  1106.66   25.239 14134.58  640.310 13037.69  905.039 15233.89  906.032  1057.91   37.377  1144.96   34.558 -87.05420 50.90495 
1 1 1    4   -8    4 o  390.393   10.035  1750.01   89.738  1789.61  126.577  1709.99  127.242  394.460   14.020  385.536   14.422 8.924225 20.11362 
1 1 1    4   -8    5 o  165.058   6.1677  312.850   23.297  274.373   32.728  352.371   33.169  154.361   9.2919  175.069   8.2882 -20.70790 12.45123 
1 1 1    4   -8    6 o  638.205   21.430  4699.86  313.088   0.0000   0.0000  4699.86  313.088  ?   ?   638.205   21.430 0.000000 21.43005 
1 1 1    4   -8    7 o  375.223   13.766  1620.02  118.211   0.0000   0.0000  1620.02  118.211  ?   ?   375.223   13.766 0.000000 13.76591 
1 1 1    4   -8    8 o  161.794   6.0926  300.631   22.557  292.812   31.856  308.495   31.946  159.506   8.7454  163.749   8.5396 -4.243042 12.22320 
1 1 1    4   -8    9 o  1185.78   27.131 16291.79  737.500 16047.63  1042.94 16535.98  1043.02  1169.61   38.952  1187.70   38.358 -18.09119 54.66809 
1 1 1    4   -8   10 o  495.115   12.075  2815.87  137.051  2740.35  193.842  2891.36  193.796  487.567   17.370  500.911   16.901 -13.34454 24.23570 
1 1 1    4   -8   11 o  537.322   12.950  3317.16  159.522  3103.14  225.638  3531.04  225.558  518.649   19.010  553.510   17.799 -34.86157 26.04184 
1 1 1    4   -8   12 o   48.431   5.6739   27.265   6.1802   23.328   8.7682   31.151   8.7124   44.299   8.9427   51.563   7.5981 -7.263996 11.73465 
1 1 1    4   -8   13 o  769.558   17.876  6811.21  315.358  6762.67  446.081  6859.71  445.885  765.064   25.470  770.586   25.275 -5.522095 35.88210 
1 1 1    4   -8   14 o  474.267   11.655  2581.30  126.712  2545.04  179.339  2617.45  179.058  470.336   16.659  477.015   16.399 -6.679382 23.37617 
1 1 1    4   -8   15 o  928.854   30.342  9969.07  645.216  9969.07  645.216   0.0000   0.0000  928.854   30.342  ?   ?  0.000000 30.34183 
1 1 1    4   -8   16 o  500.382   17.310  2879.34  198.264  2879.34  198.264   0.0000   0.0000  500.382   17.310  ?   ?  0.000000 17.31004 
1 1 1    4   -8   17 o  483.200   11.842  2678.82  131.175  2734.43  185.646  2623.38  185.373  487.679   16.630  477.632   16.957 10.04709 23.75044 
1 1 1    4   -8   18 o  795.928   18.455  7279.41  336.733  6884.05  476.352  7674.29  476.071  772.466   26.941  815.921   25.483 -43.45471 37.08403 
1 1 1    4   -8   19 o  764.905   17.785  6723.28  311.867  6563.85  441.203  6882.48  440.891  754.345   25.550  772.574   24.926 -18.22858 35.69522 
1 1 1    4   -8   20 o  1018.92   23.340 11958.07  545.178 11737.93  771.157 12178.01  770.838  1006.39   33.472  1025.31   32.837 -18.92224 46.88997 
1 1 1    4   -8   22 o  387.174   9.9921  1721.51   88.613  1724.54  125.460  1718.50  125.177  387.142   14.160  386.464   14.153 0.6781006 20.02046 
1 1 1    4   -8   23 o  109.578   5.8034  138.089   14.526  138.157   20.609  138.023   20.478  109.417   8.2777  109.368   8.2280 0.4901123E-01 11.67136 
1 1 1    4   -8   24 o  364.032   13.557  1526.70  112.936   0.0000   0.0000  1526.70  112.936  ?   ?   364.032   13.557 0.000000 13.55671 
1 1 1    4   -8   25 o  549.471   13.281  3476.22  167.292  3355.85  236.633  3596.50  236.539  538.227   19.209  557.414   18.537 -19.18689 26.69450 
1 1 1    4   -8   26 o  421.635   10.703  2046.34  103.367  2128.41  146.252  1964.43  146.114  429.174   14.888  412.150   15.492 17.02405 21.48602 
1 1 1    4   -8   27 o  384.665   9.9899  1703.53   88.019  1808.92  124.510  1598.26  124.445  395.622   13.749  371.637   14.636 23.98492 20.08106 
1 1 1    4   -8   28 o  326.788   12.644  1234.55   94.546  1234.55   94.546   0.0000   0.0000  326.788   12.644  ?   ?  0.000000 12.64440 
1 1 1    4   -8   29 o  119.256   8.4978  164.434   23.080  164.434   23.080   0.0000   0.0000  119.256   8.4978  ?   ?  0.000000 8.497789 
1 1 1    4   -8   30 f   82.289   6.0287   78.197   11.294   87.583   16.214   69.350   15.740   86.855   8.2419   77.073   9.0830 9.781853 12.26497 
1 1 1    4   -8   31 o  207.670   6.9915  496.553   33.237  533.718   47.118  459.744   46.891  214.895   9.5887  199.285   10.299 15.60944 14.07167 
1 1 1    4   -8   32 o  498.571   12.353  2883.71  141.184  2951.92  199.495  2815.26  199.833  501.221   17.389  489.145   17.851 12.07590 24.92020 
1 1 1    4   -8   33 o  540.007   19.088  3454.50  235.926   0.0000   0.0000  3454.50  235.926  ?   ?   540.007   19.088 0.000000 19.08805 
1 1 1    4   -8   34 o  291.366   11.915  988.194   79.420   0.0000   0.0000  988.194   79.420  ?   ?   291.366   11.915 0.000000 11.91537 
1 1 1    4   -8   35 o  129.253   6.3247  192.783   18.683  226.074   26.995  162.176   25.884  139.641   8.4727  117.966   9.6560 21.67580 12.84619 
1 1 1    4   -8   36 o  161.410   6.5553  300.728   24.206  324.338   34.556  277.983   33.917  167.118   9.0537  154.545   9.6209 12.57312 13.21102 
1 1 1    4   -8   37 o  126.407   6.3038  184.637   18.210  180.572   26.229  188.419   25.301  124.425   9.2619  127.235   8.7271 -2.809959 12.72577 
1 1 1    4   -8   38 o  140.472   6.3818  228.239   20.497  211.659   29.297  244.137   28.688  134.499   9.5643  144.745   8.6855 -10.24641 12.91949 
1 1 1    4   -8   39 o  251.321   7.7900  734.170   44.827  764.512   63.239  703.528   63.553  254.817   10.851  244.096   11.389 10.72095 15.73011 
1 1 1    4   -8   40 o   92.097   9.4271  100.566   19.623  100.566   19.623   0.0000   0.0000   92.097   9.4271  ?   ?  0.000000 9.427135 
1 1 1    4   -8   41 o  192.228   7.0310  431.372   30.932  485.146   43.892  378.317   43.597  202.388   9.4866  177.855   10.743 24.53305 14.33204 
1 1 1    4   -8   42 o  108.527   9.1754  140.731   22.614  140.731   22.614   0.0000   0.0000  108.527   9.1754  ?   ?  0.000000 9.175384 
1 1 1    4   -8   43 o   68.049   7.2515   55.072   11.138   64.080   15.178   44.561   16.396   72.651   9.3284   59.090   12.495 13.56098 15.59277 
1 1 1    4   -8   44 o   64.700   11.153   52.770   15.944   0.0000   0.0000   52.770   15.944  ?   ?    64.700   11.153 0.000000 11.15264 
1 1 1    4   -8   45 o   13.781   6.6038  -8.0180   5.9733 -23.2643   7.6320   16.087   9.5964   12.009   6.0479   35.637   10.808 -23.62835 12.38511 
1 1 1    4   -8   46 o   36.704   9.2745   17.168   7.8056   4.9207   9.8463   37.882   12.806   26.129   10.581   54.202   10.686 -28.07240 15.03814 
1 1 1    4   -8   47 o   36.931   10.944   17.843   9.9255   18.290   12.669   17.133   15.971   37.420   12.540   37.300   13.919 0.1196404 18.73467 
1 1 1    4   -8   48 o   23.508   9.6902   3.4750   8.4407   12.785   11.132  -9.1158   12.946   32.276   11.691   21.983   10.288 10.29266 15.57337 
1 1 1    4   -8   49 o   78.032   7.8126   75.715   13.788   79.599   19.198   71.577   19.815   77.051   11.196   71.790   12.494 5.260612 16.77603 
1 1 1    4   -7    0 o  558.945   19.197  3598.08  245.617  3598.08  245.617   0.0000   0.0000  558.945   19.197  ?   ?  0.000000 19.19707 
1 1 1    4   -7    1 o  710.969   23.713  5830.72  385.946  5830.72  385.946   0.0000   0.0000  710.969   23.713  ?   ?  0.000000 23.71290 
1 1 1    4   -7    2 o  266.374   11.077  815.622   67.495  815.622   67.495   0.0000   0.0000  266.374   11.077  ?   ?  0.000000 11.07717 
1 1 1    4   -7    3 f  284.092   8.1037  926.404   52.723  832.130   74.200  1022.54   74.928  268.991   12.063  298.314   10.975 -29.32257 16.30893 
1 1 1    4   -7    4 o  479.482   11.802  2638.61  129.728  2675.15  183.152  2601.81  183.775  482.204   16.593  475.509   16.886 6.695374 23.67409 
1 1 1    4   -7    5 f  310.516   8.5164  1106.79   60.566  1083.81   85.378  1130.07   85.931  307.040   12.154  313.548   11.977 -6.508087 17.06347 
1 1 1    4   -7    6 o  165.488   6.1818  314.468   23.411  338.680   32.948  289.781   33.270  171.627   8.3997  158.668   9.1859 12.95929 12.44735 
1 1 1    4   -7    7 o  183.574   9.1069  387.572   38.205   0.0000   0.0000  387.572   38.205  ?   ?   183.574   9.1069 0.000000 9.106896 
1 1 1    4   -7    8 o  498.013   17.241  2856.55  196.541   0.0000   0.0000  2856.55  196.541  ?   ?   498.013   17.241 0.000000 17.24123 
1 1 1    4   -7    9 o  803.717   26.541  7484.11  488.342   0.0000   0.0000  7484.11  488.342  ?   ?   803.717   26.541 0.000000 26.54106 
1 1 1    4   -7   10 o  508.141   12.339  2966.22  143.740  3022.70  203.239  2909.70  203.318  512.113   17.337  502.383   17.682 9.730743 24.76287 
1 1 1    4   -7   11 o  159.487   6.0769  292.137   22.177  280.239   31.374  304.019   31.353  156.025   8.8074  162.557   8.4423 -6.531998 12.20014 
1 1 1    4   -7   12 o  439.055   10.940  2213.25  110.107  2252.27  155.773  2174.29  155.657  442.283   15.387  434.516   15.652 7.767517 21.94885 
1 1 1    4   -7   13 o  808.241   18.726  7519.87  346.960  7294.21  490.735  7745.42  490.617  793.745   27.008  818.195   26.191 -24.44934 37.62190 
1 1 1    4   -7   14 o  370.415   9.6149  1575.22   81.577  1522.71  115.445  1627.59  115.288  363.866   13.865  376.248   13.388 -12.38251 19.27376 
1 1 1    4   -7   15 o  1015.70   23.241 11878.18  541.164 11846.41  765.434 11909.93  765.208  1011.51   33.054  1014.25   32.954 -2.741516 46.67480 
1 1 1    4   -7   16 o  1189.16   38.577 16399.34  1050.26 16399.34  1050.26   0.0000   0.0000  1189.16   38.577  ?   ?  0.000000 38.57734 
1 1 1    4   -7   17 o  979.090   31.899 11075.90  715.017 11075.90  715.017   0.0000   0.0000  979.090   31.899  ?   ?  0.000000 31.89880 
1 1 1    4   -7   18 o  625.679   14.809  4494.11  212.407  4292.72  300.515  4695.16  300.264  610.602   21.502  638.739   20.533 -28.13733 29.73117 
1 1 1    4   -7   19 o  1353.76   30.747 21157.74  954.212 21995.97  1349.63 20319.94  1349.29  1375.04   42.868  1320.74   44.629 54.29333 61.88185 
1 1 1    4   -7   20 o  849.281   27.896  8330.72  542.382  8330.72  542.382   0.0000   0.0000  849.281   27.896  ?   ?  0.000000 27.89615 
1 1 1    4   -7   21 o  387.613   9.9872  1724.94   88.671  1761.33  125.538  1688.72  125.261  391.375   14.015  383.189   14.285 8.186737 20.01145 
1 1 1    4   -7   22 o  412.112   14.836  1954.19  139.934   0.0000   0.0000  1954.19  139.934  ?   ?   412.112   14.836 0.000000 14.83597 
1 1 1    4   -7   23 o  242.361   10.473  675.594   58.053   0.0000   0.0000  675.594   58.053  ?   ?   242.361   10.473 0.000000 10.47345 
1 1 1    4   -7   24 o  117.079   5.8437  157.608   15.635  157.120   22.151  158.093   22.071  116.708   8.3341  117.076   8.2769 -0.3677368 11.74581 
1 1 1    4   -7   25 o  390.411   10.077  1752.45   90.117  1653.03  127.477  1851.77  127.414  378.503   14.719  400.784   13.889 -22.28101 20.23755 
1 1 1    4   -7   26 o  182.755   6.5650  383.811   27.460  420.889   39.006  347.382   38.663  191.193   8.9241  173.573   9.7560 17.61961 13.22191 
1 1 1    4   -7   27 o  174.449   6.4741  349.826   25.846  357.840   36.572  341.830   36.532  176.198   9.0849  172.178   9.2897 4.019547 12.99364 
1 1 1    4   -7   28 o  105.961   5.8949  129.281   14.263  131.191   20.232  127.393   20.110  106.503   8.3535  104.931   8.4308 1.571739 11.86842 
1 1 1    4   -7   29 o   12.550   6.0654  -8.5905   5.2981  -8.5905   5.2981   0.0000   0.0000   12.550   6.0654  ?   ?  0.000000 6.065377 
1 1 1    4   -7   30 o  355.446   13.429  1464.81  109.230  1464.81  109.230   0.0000   0.0000  355.446   13.429  ?   ?  0.000000 13.42918 
1 1 1    4   -7   31 o   83.511   6.3184   80.604   12.006  109.940   17.886   56.544   16.198   97.395   8.0837   69.211   10.542 28.18387 13.28435 
1 1 1    4   -7   32 o  470.710   11.767  2566.64  126.980  2624.92  179.401  2508.12  179.754  473.323   16.559  462.398   16.986 10.92477 23.72219 
1 1 1    4   -7   33 o  135.946   6.2641  213.000   19.470  220.469   27.987  205.996   27.103  137.938   8.8980  133.310   8.9199 4.627182 12.59913 
1 1 1    4   -7   34 o  180.217   9.4546  376.449   38.924   0.0000   0.0000  376.449   38.924  ?   ?   180.217   9.4546 0.000000 9.454634 
1 1 1    4   -7   35 o  233.053   10.550  631.150   56.217   0.0000   0.0000  631.150   56.217  ?   ?   233.053   10.550 0.000000 10.54975 
1 1 1    4   -7   36 o  105.055   6.2817  127.555   15.059  141.719   21.989  115.045   20.666  110.344   8.7649   99.268   9.1856 11.07602 12.69642 
1 1 1    4   -7   37 o   49.443   8.2669   29.026   9.0396   31.599   13.811   27.098   11.957   51.006   12.011   47.290   11.202 3.716637 16.42446 
1 1 1    4   -7   38 o  182.029   6.7742  383.229   28.219  389.445   39.987  377.061   39.829  182.690   9.5813  179.713   9.7036 2.976624 13.63674 
1 1 1    4   -7   39 o   89.789   6.3852   93.645   13.057   95.510   19.161   92.027   17.841   89.996   9.4274   88.453   8.9199 1.542793 12.97848 
1 1 1    4   -7   40 o  162.494   6.5771  306.585   24.449  309.097   34.634  304.090   34.519  162.102   9.3599  160.758   9.4079 1.343323 13.27086 
1 1 1    4   -7   41 o  110.192   9.1591  143.967   22.928  143.967   22.928   0.0000   0.0000  110.192   9.1591  ?   ?  0.000000 9.159103 
1 1 1    4   -7   42 o   71.913   10.010   62.726   16.055   62.726   16.055   0.0000   0.0000   71.913   10.010  ?   ?  0.000000 10.00963 
1 1 1    4   -7   43 o   49.339   7.5259   29.278   8.2432   42.138   12.393   19.075   11.039   58.672   9.5416   39.084   11.532 19.58806 14.96734 
1 1 1    4   -7   44 o   41.402   8.4254   21.138   7.7244   24.069   9.7317   16.147   12.699   43.774   9.9272   36.683   12.553 7.090931 16.00391 
1 1 1    4   -7   45 o   22.544   9.9452  -1.6270   10.042   0.0000   0.0000  -1.6270   10.042  ?   ?    22.544   9.9452 0.000000 9.945225 
1 1 1    4   -7   46 o   79.053   6.7507   74.785   12.117   74.474   16.268   75.174   18.159   77.435   9.3537   77.018   10.563 0.4169617 14.10920 
1 1 1    4   -7   47 o   58.129   7.6234   41.338   9.9141   38.332   12.408   46.646   16.487   54.592   10.292   58.883   12.595 -4.290607 16.26535 
1 1 1    4   -7   48 o   53.930   9.5262   37.354   11.347   18.905   14.664   64.884   17.913   37.717   13.448   69.803   11.601 -32.08600 17.76079 
1 1 1    4   -7   49 o   39.290   10.433   20.760   9.5539   25.905   12.669   13.978   14.547   42.927   12.264   33.961   13.138 8.965870 17.97230 
1 1 1    4   -7   50 o   64.657   8.2163   52.650   11.904   50.753   16.077   54.953   17.711   60.566   12.003   62.337   12.822 -1.771633 17.56350 
1 1 1    4   -6    0 o  382.158   10.133  1676.63   88.692  1728.42  124.942  1624.02  125.923  387.742   14.080  375.786   14.645 11.95609 20.31542 
1 1 1    4   -6    1 o  159.393   9.0420  292.340   32.904  292.340   32.904   0.0000   0.0000  159.393   9.0420  ?   ?  0.000000 9.041995 
1 1 1    4   -6    2 o  473.784   16.676  2581.87  180.842  2581.87  180.842   0.0000   0.0000  473.784   16.676  ?   ?  0.000000 16.67617 
1 1 1    4   -6    3 o  316.409   12.319  1150.68   89.188  1150.68   89.188   0.0000   0.0000  316.409   12.319  ?   ?  0.000000 12.31938 
1 1 1    4   -6    4 o  140.121   5.9717  225.522   19.138  216.099   26.849  235.256   27.288  136.997   8.5922  142.979   8.3618 -5.982300 11.98944 
1 1 1    4   -6    5 o  1006.49   23.069 11663.54  532.286 11935.85  752.478 11390.81  753.055  1015.48   32.365  991.761   33.169 23.72278 46.34304 
1 1 1    4   -6    6 o  525.625   12.722  3171.35  153.291  3220.94  216.512  3121.50  217.062  529.051   17.878  520.773   18.210 8.278564 25.51873 
1 1 1    4   -6    7 o  554.722   13.312  3533.08  169.288  3615.79  239.216  3450.10  239.602  560.417   18.646  547.349   19.125 13.06769 26.71006 
1 1 1    4   -6    8 o   42.192   5.5669   20.765   5.2532   20.189   7.3731   21.360   7.4866   41.243   8.0875   42.463   7.9839 -1.220341 11.36444 
1 1 1    4   -6    9 o  237.075   10.235  646.229   55.495   0.0000   0.0000  646.229   55.495  ?   ?   237.075   10.235 0.000000 10.23506 
1 1 1    4   -6   10 o  644.668   21.620  4799.71  319.063   0.0000   0.0000  4799.71  319.063  ?   ?   644.668   21.620 0.000000 21.62000 
1 1 1    4   -6   11 f  161.515   6.0935  299.604   22.522  298.282   31.818  300.931   31.883  160.996   8.6527  161.713   8.6316 -0.7168427 12.22186 
1 1 1    4   -6   12 o  431.079   10.795  2134.97  106.590  2122.88  150.741  2147.07  150.742  429.347   15.340  431.801   15.252 -2.453949 21.63201 
1 1 1    4   -6   13 o  842.080   19.468  8168.89  375.816  8015.52  531.505  8322.24  531.464  831.479   27.924  847.436   27.393 -15.95667 39.11657 
1 1 1    4   -6   14 o  347.766   9.1774  1388.53   73.102  1396.66  103.432  1380.43  103.330  348.499   12.969  346.459   13.033 2.039551 18.38655 
1 1 1    4   -6   15 o  1427.73   32.471 23590.44  1062.79 23479.35  1503.09 23701.50  1502.93  1416.64   46.346  1423.48   46.117 -6.834717 65.38142 
1 1 1    4   -6   16 o   96.347   5.5007  106.772   12.099  110.516   17.085  103.006   17.136   97.870   7.6763   94.437   7.9902 3.432854 11.08011 
1 1 1    4   -6   17 o  694.257   23.080  5551.10  366.823  5551.10  366.823   0.0000   0.0000  694.257   23.080  ?   ?  0.000000 23.08032 
1 1 1    4   -6   18 o  677.499   22.577  5285.43  350.154  5285.43  350.154   0.0000   0.0000  677.499   22.577  ?   ?  0.000000 22.57657 
1 1 1    4   -6   19 o  857.245   28.113  8481.08  551.718  8481.08  551.718   0.0000   0.0000  857.245   28.113  ?   ?  0.000000 28.11258 
1 1 1    4   -6   20 o  344.736   9.1626  1364.09   72.346  1351.73  102.428  1376.41  102.199  342.923   13.053  346.055   12.905 -3.131348 18.35563 
1 1 1    4   -6   21 o   94.698   5.6775  103.190   12.269   81.263   17.382  124.959   17.319   83.662   9.2154  104.131   7.3014 -20.46851 11.75731 
1 1 1    4   -6   22 o  512.369   17.697  3022.97  207.557   0.0000   0.0000  3022.97  207.557  ?   ?   512.369   17.697 0.000000 17.69730 
1 1 1    4   -6   23 o  213.893   9.8427  526.188   48.133   0.0000   0.0000  526.188   48.133  ?   ?   213.893   9.8427 0.000000 9.842664 
1 1 1    4   -6   24 o  396.599   14.435  1811.74  131.021   0.0000   0.0000  1811.74  131.021  ?   ?   396.599   14.435 0.000000 14.43502 
1 1 1    4   -6   25 o  392.225   10.107  1768.53   90.805  1756.62  128.466  1780.43  128.370  390.316   14.382  392.973   14.273 -2.657013 20.26245 
1 1 1    4   -6   26 o  831.814   19.381  8013.97  369.574  7942.71  522.637  8085.24  522.677  823.214   27.734  830.739   27.483 -7.525146 39.04470 
1 1 1    4   -6   27 o  150.949   6.1991  261.954   21.406  261.724   30.288  262.183   30.257  150.654   8.8081  150.788   8.7912 -0.1340027 12.44464 
1 1 1    4   -6   28 o   75.734   6.0627   66.261   10.438   61.190   15.171   70.819   14.384   72.340   9.3678   78.076   8.1563 -5.736603 12.42104 
1 1 1    4   -6   29 o  314.370   8.6861  1137.70   62.538  1148.59   88.297  1126.74   88.590  315.204   12.243  312.153   12.405 3.051514 17.42866 
1 1 1    4   -6   30 o  210.799   9.9413  513.184   47.906  513.184   47.906   0.0000   0.0000  210.799   9.9413  ?   ?  0.000000 9.941337 
1 1 1    4   -6   31 o  206.178   9.8942  491.413   46.629  491.413   46.629   0.0000   0.0000  206.178   9.8942  ?   ?  0.000000 9.894186 
1 1 1    4   -6   32 o  337.287   9.1515  1312.99   70.695  1367.31   99.863  1258.42  100.094  343.109   12.718  328.941   13.301 14.16797 18.40305 
1 1 1    4   -6   33 o  140.674   6.2938  228.033   20.245  251.660   29.040  205.690   28.240  147.467   8.6278  133.158   9.3097 14.30890 12.69292 
1 1 1    4   -6   34 o   59.745   7.1780   41.693   9.6344   48.488   14.511   36.336   12.884   63.954   10.243   55.116   10.582 8.837772 14.72739 
1 1 1    4   -6   35 o   86.644   8.6706   87.559   16.991   0.0000   0.0000   87.559   16.991  ?   ?    86.644   8.6706 0.000000 8.670591 
1 1 1    4   -6   36 o  243.399   10.818  689.688   60.209   0.0000   0.0000  689.688   60.209  ?   ?   243.399   10.818 0.000000 10.81762 
1 1 1    4   -6   37 o  273.561   8.1021  866.054   50.754  905.711   71.627  826.063   71.928  278.539   11.240  265.726   11.837 12.81265 16.32399 
1 1 1    4   -6   38 o  178.649   6.7503  369.023   27.596  423.796   39.132  314.835   38.922  190.848   8.9693  163.994   10.407 26.85388 13.73860 
1 1 1    4   -6   39 o  103.613   6.2684  124.457   14.820  130.085   21.445  119.313   20.503  105.331   8.9661  100.846   8.9620 4.485268 12.67707 
1 1 1    4   -6   40 o   73.317   6.5523   62.761   10.897   63.283   16.085   62.318   14.814   72.793   9.8947   72.443   9.1222 0.3495712 13.45809 
1 1 1    4   -6   41 o   44.739   11.816   24.828   12.296   24.828   12.296   0.0000   0.0000   44.739   11.816  ?   ?  0.000000 11.81550 
1 1 1    4   -6   42 o   98.754   9.0814  116.300   20.329  116.300   20.329   0.0000   0.0000   98.754   9.0814  ?   ?  0.000000 9.081424 
1 1 1    4   -6   44 o   29.156   8.4518   10.380   5.9758   20.154   8.6744   1.5521   8.2440   40.137   9.5640   22.523   9.4533 17.61372 13.44755 
1 1 1    4   -6   45 o   35.134   8.9377   15.476   7.2147   13.554   9.0415   18.844   11.970   33.166   10.562   38.480   12.140 -5.314133 16.09169 
1 1 1    4   -6   46 o  103.780   10.322  134.918   24.232   0.0000   0.0000  134.918   24.232  ?   ?   103.780   10.322 0.000000 10.32222 
1 1 1    4   -6   47 o   26.149   11.626  -1.7235   13.991   0.0000   0.0000  -1.7235   13.991  ?   ?    26.149   11.626 0.000000 11.62634 
1 1 1    4   -6   48 o   67.997   7.4983   56.654   11.494   45.811   15.072   71.726   17.770   58.505   11.648   74.259   10.751 -15.75398 15.85068 
1 1 1    4   -6   49 o   21.781   9.2099   1.8880   7.9181   0.3993   10.196   4.1499   12.568   23.205   10.135   27.239   11.564 -4.034134 15.37688 
1 1 1    4   -6   50 o   20.989   9.0082   1.0194   7.7756  -1.2317   9.1912   6.6860   14.582   21.230   9.4323   29.768   12.538 -8.538633 15.69000 
1 1 1    4   -5    0 o  455.777   11.587  2385.06  120.970  2293.25  170.770  2477.53  171.386  446.505   16.713  464.177   16.131 -17.67203 23.22762 
1 1 1    4   -5    1 f  713.786   16.848  5852.24  275.692  6056.35  389.537  5647.40  390.239  725.034   23.467  699.961   24.357 25.07257 33.82259 
1 1 1    4   -5    2 o  664.680   15.745  5073.24  239.915  4955.20  338.759  5192.03  339.826  655.890   22.564  671.464   22.107 -15.57336 31.58840 
1 1 1    4   -5    3 o  626.994   21.159  4525.98  303.696  4525.98  303.696   0.0000   0.0000  626.994   21.159  ?   ?  0.000000 21.15919 
1 1 1    4   -5    4 o  1424.76   46.253 23662.96  1508.70 23662.96  1508.70   0.0000   0.0000  1424.76   46.253  ?   ?  0.000000 46.25269 
1 1 1    4   -5    5 o  1417.75   32.235 23223.05  1047.67 23720.57  1481.32 22725.13  1481.93  1426.65   45.351  1395.84   46.376 30.81152 64.86486 
1 1 1    4   -5    6 o  662.348   15.596  5038.35  236.816  5122.01  334.649  4954.43  335.170  666.836   21.921  655.764   22.328 11.07208 31.29020 
1 1 1    4   -5    7 o  443.924   11.061  2261.20  112.565  2335.54  158.934  2186.36  159.448  450.681   15.406  435.979   15.980 14.70193 22.19726 
1 1 1    4   -5    8 o  1081.77   24.725 13489.84  613.167 13806.69  866.933 13172.67  867.366  1090.87   34.711  1065.18   35.570 25.68909 49.70008 
1 1 1    4   -5    9 f  872.152   20.096  8755.74  401.783  8599.46  567.977  8912.29  568.437  861.953   28.784  877.651   28.290 -15.69897 40.35905 
1 1 1    4   -5   10 o  191.333   9.2326  421.024   40.377   0.0000   0.0000  421.024   40.377  ?   ?   191.333   9.2326 0.000000 9.232626 
1 1 1    4   -5   11 o  143.585   8.3492  237.340   27.364   0.0000   0.0000  237.340   27.364  ?   ?   143.585   8.3492 0.000000 8.349194 
1 1 1    4   -5   12 o  456.772   11.293  2396.06  118.252  2344.29  167.167  2447.92  167.300  451.068   16.193  460.991   15.854 -9.922455 22.66192 
1 1 1    4   -5   13 o  484.011   11.848  2690.61  131.464  2556.86  185.881  2824.45  185.954  470.990   17.245  495.181   16.404 -24.19128 23.80051 
1 1 1    4   -5   14 o  522.504   12.639  3135.50  151.394  3038.06  214.094  3232.95  214.112  513.457   18.218  529.774   17.655 -16.31696 25.36863 
1 1 1    4   -5   15 o  859.630   19.830  8503.54  390.778  8573.06  552.691  8434.04  552.595  861.005   28.039  853.927   28.267 7.078552 39.81473 
1 1 1    4   -5   16 o  1120.96   25.568 14479.51  657.039 14372.22  929.241 14586.78  929.145  1113.19   36.463  1121.57   36.185 -8.386353 51.36989 
1 1 1    4   -5   17 o  891.827   20.515  9143.66  419.416  9030.68  593.196  9256.60  593.091  884.463   29.297  895.548   28.927 -11.08588 41.17121 
1 1 1    4   -5   18 o  381.573   13.952  1673.31  121.836  1673.31  121.836   0.0000   0.0000  381.573   13.952  ?   ?  0.000000 13.95175 
1 1 1    4   -5   19 o  365.401   13.526  1534.50  113.110  1534.50  113.110   0.0000   0.0000  365.401   13.526  ?   ?  0.000000 13.52638 
1 1 1    4   -5   20 o  991.790   22.723 11320.34  516.628 11140.84  730.727 11499.73  730.518  981.302   32.528  997.147   31.999 -15.84528 45.62879 
1 1 1    4   -5   21 o  392.904   14.282  1774.97  128.423   0.0000   0.0000  1774.97  128.423  ?   ?   392.904   14.282 0.000000 14.28171 
1 1 1    4   -5   22 o  274.096   7.9113  862.417   49.658  809.976   70.298  914.650   70.158  265.391   11.582  282.101   10.869 -16.70987 15.88353 
1 1 1    4   -5   23 o  768.318   17.891  6793.73  315.119  6672.81  445.744  6914.54  445.547  759.415   25.641  773.194   25.170 -13.77917 35.93023 
1 1 1    4   -5   24 o  270.587   11.141  842.336   68.963   0.0000   0.0000  842.336   68.963  ?   ?   270.587   11.141 0.000000 11.14138 
1 1 1    4   -5   25 o  644.547   21.750  4814.68  320.912   0.0000   0.0000  4814.68  320.912  ?   ?   644.547   21.750 0.000000 21.74980 
1 1 1    4   -5   26 o  244.896   7.4670  689.094   41.872  712.797   59.237  665.425   59.194  248.798   10.409  240.333   10.771 8.464630 14.97893 
1 1 1    4   -5   27 o  535.468   13.003  3304.72  159.615  3273.66  225.653  3335.83  225.805  531.117   18.562  536.201   18.397 -5.083801 26.13420 
1 1 1    4   -5   28 o  274.495   7.9686  866.522   50.090  857.284   70.773  875.795   70.904  272.562   11.351  275.511   11.250 -2.948212 15.98178 
1 1 1    4   -5   29 o   40.869   7.7396   19.830   6.9858   19.506   9.9303   20.147   9.8294   40.416   10.592   41.038   10.428 -0.6222839 14.86394 
1 1 1    4   -5   30 f  173.007   6.5405  344.344   25.893  381.569   36.728  307.556   36.511  181.868   8.8357  163.102   9.8102 18.76616 13.20264 
1 1 1    4   -5   31 o  151.668   6.3398  264.781   21.994  298.000   31.299  232.374   30.914  160.656   8.5289  141.664   9.5754 18.99167 12.82300 
1 1 1    4   -5   32 o   35.677   12.391   13.253   12.390   13.253   12.390   0.0000   0.0000   35.677   12.391  ?   ?  0.000000 12.39100 
1 1 1    4   -5   33 o  259.651   7.8002  777.305   46.377  816.556   65.521  737.896   65.653  265.431   10.790  252.141   11.388 13.28990 15.68797 
1 1 1    4   -5   34 o   97.708   6.2038  110.250   13.824  105.176   19.966  114.923   19.160   94.976   9.2889   99.451   8.4849 -4.475494 12.58082 
1 1 1    4   -5   35 o  139.320   6.3409  223.835   20.199  206.161   29.172  240.111   27.995  133.158   9.6213  143.965   8.5206 -10.80641 12.85181 
1 1 1    4   -5   36 o  246.150   10.876  705.208   61.222   0.0000   0.0000  705.208   61.222  ?   ?   246.150   10.876 0.000000 10.87636 
1 1 1    4   -5   37 o   45.875   10.225   25.394   10.478   0.0000   0.0000   25.394   10.478  ?   ?    45.875   10.225 0.000000 10.22462 
1 1 1    4   -5   38 f  191.495   6.8782  423.963   30.146  446.345   42.576  401.464   42.689  195.731   9.5173  185.421   10.081 10.30948 13.86363 
1 1 1    4   -5   39 o  234.712   7.5179  638.941   40.399  691.192   56.920  585.901   57.348  242.923   10.244  223.128   11.248 19.79480 15.21361 
1 1 1    4   -5   40 o  102.992   9.0621  124.923   21.178  124.923   21.178   0.0000   0.0000  102.992   9.0621  ?   ?  0.000000 9.062119 
1 1 1    4   -5   41 o   74.864   8.9749   66.723   15.096   0.0000   0.0000   66.723   15.096  ?   ?    74.864   8.9749 0.000000 8.974935 
1 1 1    4   -5   42 o   42.310   10.279   22.162   9.8705   0.0000   0.0000   22.162   9.8705  ?   ?    42.310   10.279 0.000000 10.27936 
1 1 1    4   -5   43 o   92.981   8.5882  103.287   18.099  103.287   18.099   0.0000   0.0000   92.981   8.5882  ?   ?  0.000000 8.588192 
1 1 1    4   -5   44 o   63.658   9.1602   49.456   12.983   49.456   12.983   0.0000   0.0000   63.658   9.1602  ?   ?  0.000000 9.160171 
1 1 1    4   -5   45 o   68.650   6.5486   56.026   10.181   55.721   13.697   56.402   15.220   67.376   9.1005   67.252   10.191 0.1244049 13.66284 
1 1 1    4   -5   46 o  100.091   6.6900  119.314   15.262   99.733   19.691  148.779   24.155   89.608   9.7424  109.626   9.7118 -20.01860 13.75624 
1 1 1    4   -5   47 o   75.999   12.150   75.730   20.456   0.0000   0.0000   75.730   20.456  ?   ?    75.999   12.150 0.000000 12.14996 
1 1 1    4   -5   48 o   59.172   12.814   48.024   16.878   0.0000   0.0000   48.024   16.878  ?   ?    59.172   12.814 0.000000 12.81378 
1 1 1    4   -5   49 o   89.593   7.1416   97.994   14.547   90.959   18.910  108.193   22.767   83.895   10.031   90.322   11.238 -6.427429 15.06331 
1 1 1    4   -5   50 o   15.805   7.4369  -6.3602   6.9241 -12.5613   9.7305   0.0004   9.8549   17.235   8.3024   22.615   9.9186 -5.380152 12.93479 
1 1 1    4   -4    0 o  353.729   9.7035  1436.25   78.612  1531.65  111.060  1340.45  111.289  365.077   13.292  341.428   14.250 23.64911 19.48699 
1 1 1    4   -4    1 o  610.457   14.683  4278.10  205.482  3938.30  290.336  4619.10  290.855  584.782   21.695  633.584   20.050 -48.80255 29.54130 
1 1 1    4   -4    2 o  945.812   21.828 10288.74  473.276 10390.13  669.032 10187.18  669.595  948.367   30.814  938.969   31.150 9.398132 43.81612 
1 1 1    4   -4    3 o  682.828   16.100  5354.28  252.020  4938.00  355.954  5772.70  356.869  654.604   23.760  708.095   22.011 -53.49115 32.38843 
1 1 1    4   -4    4 o  908.329   29.765  9527.44  618.963  9527.44  618.963   0.0000   0.0000  908.329   29.765  ?   ?  0.000000 29.76521 
1 1 1    4   -4    5 o   98.710   7.9517  112.460   17.842  112.460   17.842   0.0000   0.0000   98.710   7.9517  ?   ?  0.000000 7.951725 
1 1 1    4   -4    6 o  682.501   22.757  5365.71  355.554  5365.71  355.554   0.0000   0.0000  682.501   22.757  ?   ?  0.000000 22.75679 
1 1 1    4   -4    7 o  565.760   13.550  3674.20  175.738  3572.32  248.259  3776.53  248.804  557.095   19.469  572.875   18.971 -15.77997 27.18377 
1 1 1    4   -4    8 o  487.344   11.918  2725.62  133.147  2619.84  188.008  2832.06  188.590  477.172   17.215  496.211   16.602 -19.03876 23.91643 
1 1 1    4   -4    9 o  370.435   9.5955  1575.30   81.417  1440.98  114.896  1710.77  115.386  353.943   14.189  385.800   13.065 -31.85706 19.28816 
1 1 1    4   -4   10 o  619.776   14.665  4413.29  208.363  4408.90  294.422  4417.69  294.919  618.388   20.798  619.003   20.813 -0.6149292 29.42350 
1 1 1    4   -4   11 o  742.867   24.640  6382.70  419.036   0.0000   0.0000  6382.70  419.036  ?   ?   742.867   24.640 0.000000 24.64007 
1 1 1    4   -4   12 o  288.440   11.469  956.957   75.688   0.0000   0.0000  956.957   75.688  ?   ?   288.440   11.469 0.000000 11.46931 
1 1 1    4   -4   13 o  675.706   15.870  5252.64  245.836  5344.06  347.591  5161.14  347.738  679.984   22.329  668.131   22.737 11.85309 31.86712 
1 1 1    4   -4   14 o  227.349   7.0569  593.411   36.735  555.646   51.915  631.283   51.988  219.778   10.333  234.337   9.6984 -14.55885 14.17146 
1 1 1    4   -4   15 o  548.259   13.173  3451.85  165.561  3573.46  234.119  3330.20  234.158  557.045   18.359  537.635   19.029 19.41052 26.44103 
1 1 1    4   -4   16 o  670.649   15.747  5166.41  242.099  4965.48  342.375  5367.36  342.384  656.321   22.790  682.538   21.910 -26.21698 31.61412 
1 1 1    4   -4   17 o  244.971   7.3638  688.747   41.307  686.929   58.437  690.562   58.396  244.486   10.451  245.135   10.415 -0.6490173 14.75439 
1 1 1    4   -4   18 o  645.502   21.601  4796.38  319.202  4796.38  319.202   0.0000   0.0000  645.502   21.601  ?   ?  0.000000 21.60140 
1 1 1    4   -4   19 o  409.701   10.395  1926.68   97.556  1893.93  138.030  1959.37  137.900  405.904   14.859  412.887   14.592 -6.983490 20.82577 
1 1 1    4   -4   21 o  490.586   17.058  2768.83  191.545  2768.83  191.545   0.0000   0.0000  490.586   17.058  ?   ?  0.000000 17.05760 
1 1 1    4   -4   22 f  792.076   18.379  7215.54  333.730  7398.23  472.065  7033.02  471.865  800.334   25.763  780.155   26.422 20.17896 36.90333 
1 1 1    4   -4   23 o  604.462   14.386  4198.48  199.344  4206.25  282.006  4190.72  281.824  603.921   20.399  602.799   20.424 1.121216 28.86580 
1 1 1    4   -4   24 o  772.420   17.994  6872.83  318.619  6862.14  450.644  6883.52  450.547  769.461   25.583  770.676   25.537 -1.214172 36.14732 
1 1 1    4   -4   25 o  228.777   10.208  602.371   53.401   0.0000   0.0000  602.371   53.401  ?   ?   228.777   10.208 0.000000 10.20780 
1 1 1    4   -4   26 o  392.326   14.360  1775.93  128.937   0.0000   0.0000  1775.93  128.937  ?   ?   392.326   14.360 0.000000 14.36039 
1 1 1    4   -4   27 o  509.163   12.456  2986.16  145.393  3049.28  205.523  2922.93  205.711  513.005   17.502  502.128   17.899 10.87708 25.03385 
1 1 1    4   -4   28 o  633.231   15.085  4635.91  218.980  4535.07  309.516  4736.97  309.853  623.099   21.702  637.080   21.246 -13.98132 30.37000 
1 1 1    4   -4   29 o  198.239   6.7813  451.905   30.772  435.421   43.434  468.518   43.604  194.244   9.7855  201.552   9.4636 -7.307938 13.61307 
1 1 1    4   -4   30 o  325.432   8.8966  1219.77   66.310  1270.46   93.645  1168.80   93.908  331.401   12.348  317.707   12.921 13.69305 17.87210 
1 1 1    4   -4   31 o  109.087   6.1075  137.132   15.212  130.249   22.332  143.091   20.779  105.924   9.2906  111.206   8.2087 -5.282272 12.39750 
1 1 1    4   -4   32 o  240.556   7.4734  666.513   41.163  692.345   58.175  640.615   58.251  244.629   10.397  235.202   10.833 9.427292 15.01498 
1 1 1    4   -4   33 o  255.634   11.002  757.664   64.325  757.664   64.325   0.0000   0.0000  255.634   11.002  ?   ?  0.000000 11.00227 
1 1 1    4   -4   34 o  175.545   6.5999  355.092   26.512  366.583   37.600  343.728   37.390  177.919   9.2503  172.219   9.5074 5.700790 13.26493 
1 1 1    4   -4   35 f  181.848   6.6911  381.216   27.846  384.316   39.426  378.129   39.336  182.068   9.4786  180.580   9.5359 1.487885 13.44529 
1 1 1    4   -4   36 o  156.368   6.4283  282.029   22.994  287.752   32.647  276.394   32.392  157.463   9.0826  154.289   9.1997 3.174011 12.92785 
1 1 1    4   -4   37 o  149.326   9.1272  259.250   31.095   0.0000   0.0000  259.250   31.095  ?   ?   149.326   9.1272 0.000000 9.127161 
1 1 1    4   -4   38 o   25.272   9.8543   4.5952   8.2348   0.0000   0.0000   4.5952   8.2348  ?   ?    25.272   9.8543 0.000000 9.854296 
1 1 1    4   -4   39 o  157.186   6.4955  285.915   23.356  295.015   33.042  276.828   33.018  158.952   9.1058  153.864   9.4058 5.088074 13.09135 
1 1 1    4   -4   40 o   97.584   6.4098  110.682   14.260  134.046   20.968   90.579   19.450  106.864   8.6326   87.364   9.8849 19.49963 13.12377 
1 1 1    4   -4   41 o  124.101   6.3513  179.161   18.009  186.944   25.874  171.847   25.082  125.848   9.0285  120.590   9.1409 5.257332 12.84794 
1 1 1    4   -4   42 o  135.314   6.2955  213.438   19.475  228.734   27.269  197.514   27.823  139.102   8.5934  128.793   9.4903 10.30919 12.80280 
1 1 1    4   -4   43 o   41.144   10.230   21.094   9.6078   0.0000   0.0000   21.094   9.6078  ?   ?    41.144   10.230 0.000000 10.22971 
1 1 1    4   -4   45 f   18.469   8.0414  -0.6908   6.3754  -0.6908   6.3754   0.0000   0.0000   18.469   8.0414  ?   ?  0.000000 8.041422 
1 1 1    4   -4   46 o  129.981   6.4726  200.312   19.226  199.445   26.668  201.250   27.744  127.590   9.1787  127.846   9.5349 -0.2560120 13.23496 
1 1 1    4   -4   47 o   92.625   6.9538  102.855   14.658   87.501   19.097  124.871   22.868   83.325   10.210   99.751   10.141 -16.42550 14.39066 
1 1 1    4   -4   48 o   32.556   13.020   10.461   14.710   0.0000   0.0000   10.461   14.710  ?   ?    32.556   13.020 0.000000 13.02000 
1 1 1    4   -4   49 o   38.461   12.846   20.344   13.296   0.0000   0.0000   20.344   13.296  ?   ?    38.461   12.846 0.000000 12.84605 
1 1 1    4   -4   50 o   41.548   10.014   22.918   9.4249   20.389   12.485   26.269   14.371   38.369   12.430   42.789   13.273 -4.419830 18.18452 
1 1 1    4   -3    0 f  618.023   14.923  4385.03  211.430  4353.88  298.708  4416.31  299.306  614.960   21.220  619.373   21.111 -4.412720 29.93255 
1 1 1    4   -3    1 o  1003.42   23.124 11585.20  531.918 11515.73  752.140 11654.70  752.352  997.915   32.923  1003.97   32.733 -6.060120 46.42575 
1 1 1    4   -3    2 o  924.553   21.363  9830.15  452.793  9077.95  640.121 10583.41  640.571  886.210   31.559  957.520   29.217 -71.30951 43.00652 
1 1 1    4   -3    3 o  239.906   7.6475  660.655   42.005  661.999   59.225  659.295   59.585  239.979   10.793  239.482   10.882 0.4971924 15.32667 
1 1 1    4   -3    4 o  472.449   11.792  2561.04  127.720  2508.73  180.244  2613.79  181.006  467.052   16.862  476.769   16.586 -9.716980 23.65227 
1 1 1    4   -3    5 o  379.709   14.050  1657.23  122.093  1657.23  122.093   0.0000   0.0000  379.709   14.050  ?   ?  0.000000 14.05049 
1 1 1    4   -3    6 o  1224.34   39.739 17396.04  1113.89 17396.04  1113.89   0.0000   0.0000  1224.34   39.739  ?   ?  0.000000 39.73922 
1 1 1    4   -3    7 o  858.479   28.155  8506.47  553.336  8506.47  553.336   0.0000   0.0000  858.479   28.155  ?   ?  0.000000 28.15452 
1 1 1    4   -3    8 o  1052.78   24.025 12762.91  579.838 11894.14  819.689 13633.06  820.343  1013.00   35.351  1085.37   33.008 -72.36694 48.36598 
1 1 1    4   -3    9 o  975.216   22.354 10949.28  499.743 10857.35  706.400 11041.38  707.086  968.410   31.863  976.664   31.623 -8.254089 44.89146 
1 1 1    4   -3   10 o  465.488   11.471  2486.94  122.408  2487.67  172.834  2486.19  173.390  464.965   16.240  464.820   16.297 0.1449890 23.00703 
1 1 1    4   -3   11 o  316.059   8.5788  1146.85   62.100  1144.55   87.571  1149.19   88.076  315.486   12.131  316.121   12.176 -0.6359253 17.18785 
1 1 1    4   -3   12 o  955.619   31.370 10623.56  686.300   0.0000   0.0000 10623.56  686.300  ?   ?   955.619   31.370 0.000000 31.37032 
1 1 1    4   -3   13 o  411.306   14.766  1947.85  138.998   0.0000   0.0000  1947.85  138.998  ?   ?   411.306   14.766 0.000000 14.76556 
1 1 1    4   -3   14 o  330.425   8.8524  1253.69   66.995  1291.83   94.665  1215.43   94.826  335.136   12.343  325.024   12.751 10.11267 17.74648 
1 1 1    4   -3   15 o  245.099   7.3477  689.622   41.238  660.301   58.253  719.079   58.388  239.624   10.631  250.113   10.205 -10.48831 14.73601 
1 1 1    4   -3   16 o  683.904   16.030  5373.67  251.324  5333.69  355.395  5413.67  355.458  680.166   22.825  685.282   22.658 -5.115479 32.16146 
1 1 1    4   -3   17 o  851.098   27.903  8359.95  543.677  8359.95  543.677   0.0000   0.0000  851.098   27.903  ?   ?  0.000000 27.90294 
1 1 1    4   -3   18 o  655.100   15.415  4926.97  231.495  4740.33  327.362  5113.65  327.406  641.630   22.290  666.555   21.454 -24.92401 30.93746 
1 1 1    4   -3   19 o  669.030   22.315  5153.76  341.772   0.0000   0.0000  5153.76  341.772  ?   ?   669.030   22.315 0.000000 22.31512 
1 1 1    4   -3   20 o  664.278   15.623  5067.08  237.915  4936.87  336.502  5197.24  336.424  654.673   22.455  671.818   21.873 -17.14478 31.34739 
1 1 1    4   -3   21 o  776.453   25.633  6955.65  455.637  6955.65  455.637   0.0000   0.0000  776.453   25.633  ?   ?  0.000000 25.63304 
1 1 1    4   -3   22 o  1037.25   33.853 12482.19  803.901 12482.19  803.901   0.0000   0.0000  1037.25   33.853  ?   ?  0.000000 33.85334 
1 1 1    4   -3   23 o  323.695   8.7933  1202.97   65.191  1177.26   92.266  1228.60   92.121  319.935   12.605  326.873   12.316 -6.937317 17.62249 
1 1 1    4   -3   24 o  162.258   6.2610  302.398   23.245  280.866   32.792  324.148   32.957  156.169   9.2002  167.855   8.5933 -11.68616 12.58927 
1 1 1    4   -3   25 o  559.171   13.462  3596.58  172.562  3608.97  244.020  3584.19  244.058  558.824   19.076  556.884   19.146 1.940308 27.02704 
1 1 1    4   -3   26 o  321.919   12.477  1194.23   91.906   0.0000   0.0000  1194.23   91.906  ?   ?   321.919   12.477 0.000000 12.47729 
1 1 1    4   -3   27 o  200.390   9.6463  462.660   44.183   0.0000   0.0000  462.660   44.183  ?   ?   200.390   9.6463 0.000000 9.646349 
1 1 1    4   -3   28 o  431.686   10.908  2146.83  107.865  2138.41  152.376  2155.28  152.714  429.741   15.492  431.442   15.465 -1.701050 21.89046 
1 1 1    4   -3   29 o  490.615   12.098  2776.76  136.065  2746.91  192.189  2806.77  192.662  486.063   17.275  491.396   17.129 -5.332306 24.32778 
1 1 1    4   -3   30 o  282.609   8.1520  919.298   52.759  966.131   74.581  872.386   74.644  289.181   11.272  274.649   11.884 14.53217 16.37893 
1 1 1    4   -3   31 o  223.566   7.1895  575.242   36.799  567.252   51.930  583.302   52.154  221.541   10.253  224.678   10.152 -3.136749 14.42863 
1 1 1    4   -3   32 o  217.855   7.1205  546.479   35.514  544.957   50.093  548.018   50.355  217.055   10.095  217.661   10.119 -0.6050720 14.29368 
1 1 1    4   -3   33 o  314.782   8.7615  1143.51   63.163  1215.52   89.206  1071.12   89.447  323.583   12.047  303.447   12.888 20.13553 17.64122 
1 1 1    4   -3   34 o  115.059   8.8248  153.664   23.099  153.664   23.099   0.0000   0.0000  115.059   8.8248  ?   ?  0.000000 8.824770 
1 1 1    4   -3   35 o  243.410   10.761  688.002   59.898  688.002   59.898   0.0000   0.0000  243.410   10.761  ?   ?  0.000000 10.76087 
1 1 1    4   -3   36 o  294.986   11.963  1014.72   80.734  1014.72   80.734   0.0000   0.0000  294.986   11.963  ?   ?  0.000000 11.96344 
1 1 1    4   -3   37 o  191.214   6.8377  422.097   29.925  436.879   42.212  407.163   42.429  193.895   9.5257  187.058   9.9301 6.837692 13.76028 
1 1 1    4   -3   38 o   85.695   6.5138   85.188   12.701  108.235   19.012   66.614   17.068   96.249   8.7107   75.001   10.190 21.24846 13.40569 
1 1 1    4   -3   40 o   64.852   6.6181   49.192   9.7013   45.189   14.435   52.489   13.101   61.154   10.685   66.522   8.8073 -5.367874 13.84701 
1 1 1    4   -3   41 o  151.782   9.2810  271.835   32.139   0.0000   0.0000  271.835   32.139  ?   ?   151.782   9.2810 0.000000 9.280972 
1 1 1    4   -3   42 o  125.026   6.1863  182.132   17.676  169.006   24.714  195.877   25.291  119.298   9.1056  128.703   8.6216 -9.405579 12.53971 
1 1 1    4   -3   43 o   95.951   6.1591  107.746   13.476  122.207   18.900   92.791   19.220  101.433   8.1979   87.661   9.7280 13.77200 12.72163 
1 1 1    4   -3   44 o   41.757   8.1830   21.351   7.5530   27.002   10.348   14.908   11.049   46.504   10.004   35.276   11.708 11.22761 15.40022 
1 1 1    4   -3   45 o   17.001   7.4804  -1.2064   5.6469  -1.6967   7.1372  -0.3858   9.2336   18.913   8.3619   22.376   9.7105 -3.463654 12.81471 
1 1 1    4   -3   46 o   41.054   12.124   22.032   12.198   22.032   12.198   0.0000   0.0000   41.054   12.124  ?   ?  0.000000 12.12375 
1 1 1    4   -3   47 o   76.785   6.6750   70.546   11.633   77.851   16.197   62.761   16.719   79.339   9.0678   70.138   10.740 9.200768 14.05569 
1 1 1    4   -3   48 o   55.392   8.3236   38.198   10.243   36.773   12.984   40.546   16.667   52.804   11.080   53.898   13.516 -1.093784 17.47691 
1 1 1    4   -3   49 o   50.870   12.315   35.825   14.206   0.0000   0.0000   35.825   14.206  ?   ?    50.870   12.315 0.000000 12.31486 
1 1 1    4   -3   50 o   76.343   11.512   78.147   19.522   0.0000   0.0000   78.147   19.522  ?   ?    76.343   11.512 0.000000 11.51207 
1 1 1    4   -2    0 o  647.950   15.594  4820.74  231.631  5108.37  327.524  4532.94  327.628  666.134   21.476  627.273   22.822 38.86066 31.33762 
1 1 1    4   -2    1 o  252.457   8.0377  731.619   46.458  718.016   65.490  745.400   65.916  249.903   11.462  254.643   11.320 -4.740051 16.10966 
1 1 1    4   -2    2 o  213.295   7.3871  522.301   36.066  538.679   50.959  505.862   51.052  216.458   10.299  209.723   10.653 6.735657 14.81770 
1 1 1    4   -2    3 o  323.094   9.0977  1198.21   67.317  1187.14   95.039  1209.35   95.364  321.368   12.927  324.372   12.850 -3.003418 18.22691 
1 1 1    4   -2    4 o  245.321   7.7329  690.809   43.434  730.639   61.261  650.547   61.591  252.148   10.622  237.855   11.328 14.29282 15.52904 
1 1 1    4   -2    5 o  1090.80   24.999 13700.22  625.124 14210.99  883.650 13188.50  884.468  1108.06   34.830  1067.00   36.212 41.06677 50.24370 
1 1 1    4   -2    6 o  437.617   11.066  2198.47  110.930  2255.48  156.535  2140.95  157.224  442.943   15.439  431.495   15.922 11.44730 22.17825 
1 1 1    4   -2    7 o  1043.35   33.969 12595.06  811.399 12595.06  811.399   0.0000   0.0000  1043.35   33.969  ?   ?  0.000000 33.96917 
1 1 1    4   -2    8 o  1172.81   38.088 15958.42  1022.67 15958.42  1022.67   0.0000   0.0000  1172.81   38.088  ?   ?  0.000000 38.08765 
1 1 1    4   -2    9 o  1354.41   30.836 21194.97  957.440 21958.01  1353.66 20431.11  1354.40  1372.76   43.068  1323.28   44.711 49.47522 62.08016 
1 1 1    4   -2   10 o  1369.64   31.133 21701.77  977.505 20906.01  1381.98 22498.49  1382.82  1336.80   45.161  1387.83   43.518 -51.02966 62.71606 
1 1 1    4   -2   11 o  1083.22   24.770 13543.04  615.101 13458.59  869.510 13627.64  870.259  1075.46   35.316  1082.29   35.122 -6.828613 49.80750 
1 1 1    4   -2   12 f  504.335   12.262  2921.51  141.771  2905.39  200.174  2937.73  200.817  502.115   17.417  504.911   17.375 -2.796021 24.60169 
1 1 1    4   -2   13 o  556.511   13.343  3559.39  170.223  3500.02  240.457  3619.02  241.008  550.761   19.074  560.109   18.796 -9.347900 26.77884 
1 1 1    4   -2   14 o  548.936   18.756  3475.14  235.684   0.0000   0.0000  3475.14  235.684  ?   ?   548.936   18.756 0.000000 18.75632 
1 1 1    4   -2   15 o  1114.73   36.420 14483.56  929.446   0.0000   0.0000 14483.56  929.446  ?   ?   1114.73   36.420 0.000000 36.42002 
1 1 1    4   -2   16 o  685.232   22.816  5414.23  357.911  5414.23  357.911   0.0000   0.0000  685.232   22.816  ?   ?  0.000000 22.81623 
1 1 1    4   -2   17 o  493.977   12.053  2800.04  136.495  2726.88  192.963  2873.30  193.104  486.889   17.316  499.849   16.876 -12.96060 24.17931 
1 1 1    4   -2   18 o  524.910   18.018  3168.85  216.499   0.0000   0.0000  3168.85  216.499  ?   ?   524.910   18.018 0.000000 18.01839 
1 1 1    4   -2   19 o  444.112   11.060  2262.65  112.600  2247.69  159.230  2277.61  159.251  442.175   15.733  445.121   15.631 -2.945740 22.17791 
1 1 1    4   -2   20 o  815.078   18.856  7634.87  352.336  7539.58  498.285  7730.16  498.272  808.441   26.924  818.671   26.585 -10.23029 37.83709 
1 1 1    4   -2   21 o  1129.89   25.779 14713.07  667.724 14421.19  944.324 15004.94  944.285  1114.83   37.001  1137.47   36.259 -22.63611 51.80554 
1 1 1    4   -2   22 o  366.954   13.593  1548.28  114.148  1548.28  114.148   0.0000   0.0000  366.954   13.593  ?   ?  0.000000 13.59275 
1 1 1    4   -2   23 o  707.877   23.577  5786.54  382.070  5786.54  382.070   0.0000   0.0000  707.877   23.577  ?   ?  0.000000 23.57721 
1 1 1    4   -2   24 o  420.617   10.647  2032.52  102.577  1922.46  144.998  2142.77  145.133  408.534   15.510  431.444   14.695 -22.91006 21.36644 
1 1 1    4   -2   25 o  408.469   10.417  1917.63   97.463  1884.91  137.739  1950.44  137.927  404.396   14.883  411.410   14.648 -7.013824 20.88206 
1 1 1    4   -2   26 o  287.158   8.1735  947.476   53.751  947.083   75.970  947.870   76.061  286.747   11.581  286.865   11.590 -0.1181641 16.38412 
1 1 1    4   -2   27 o  218.161   10.012  548.340   49.939   0.0000   0.0000  548.340   49.939  ?   ?   218.161   10.012 0.000000 10.01209 
1 1 1    4   -2   28 o  240.113   10.513  664.780   57.727   0.0000   0.0000  664.780   57.727  ?   ?   240.113   10.513 0.000000 10.51278 
1 1 1    4   -2   29 o  213.276   7.0158  523.052   34.255  533.045   48.371  512.998   48.517  214.975   9.8412  210.855   10.066 4.120605 14.07765 
1 1 1    4   -2   30 o  180.370   6.6152  374.217   27.307  376.489   38.772  371.980   38.465  180.596   9.3973  179.510   9.3796 1.085281 13.27732 
1 1 1    4   -2   31 f  317.000   8.7561  1157.85   63.570  1199.85   89.663  1115.40   90.143  321.928   12.171  310.238   12.702 11.69052 17.59177 
1 1 1    4   -2   32 o  101.790   6.0410  119.473   14.033  127.747   20.096  111.599   19.605  104.985   8.4207   98.024   8.8184 6.960907 12.19311 
1 1 1    4   -2   33 o  221.300   7.1727  564.182   36.340  554.658   51.247  573.815   51.539  218.850   10.243  222.631   10.125 -3.781128 14.40260 
1 1 1    4   -2   34 o  224.830   7.2757  582.675   37.450  592.246   52.895  573.055   53.030  226.053   10.234  222.304   10.435 3.748840 14.61562 
1 1 1    4   -2   35 o   96.711   8.9302  108.918   19.575  108.918   19.575   0.0000   0.0000   96.711   8.9302  ?   ?  0.000000 8.930157 
1 1 1    4   -2   36 f  137.004   9.0907  218.008   28.390  218.008   28.390   0.0000   0.0000  137.004   9.0907  ?   ?  0.000000 9.090736 
1 1 1    4   -2   37 o  109.141   6.1538  137.609   15.334  143.227   21.966  132.269   21.417  110.928   8.7075  106.547   8.8482 4.380951 12.41416 
1 1 1    4   -2   38 o  116.304   9.1254  157.880   24.135  157.880   24.135   0.0000   0.0000  116.304   9.1254  ?   ?  0.000000 9.125365 
1 1 1    4   -2   39 o   11.781   5.7134  -8.1207   4.8037   0.0010   10.338 -10.3569   5.4249   24.443   10.436   12.068   5.9008 12.37555 11.98915 
1 1 1    4   -2   40 o   23.690   9.1168   4.4219   6.9790   0.0000   0.0000   4.4219   6.9790  ?   ?    23.690   9.1168 0.000000 9.116796 
1 1 1    4   -2   41 o   34.967   8.2896   14.860   6.5432   15.325   9.7544   14.479   8.8226   35.788   10.905   34.718   10.326 1.069935 15.01819 
1 1 1    4   -2   42 o   79.864   6.1711   74.547   11.211   74.356   15.816   74.740   15.892   78.955   8.8927   79.154   8.9130 -0.1993179 12.59051 
1 1 1    4   -2   43 o  170.160   6.6833  338.966   26.020  323.274   35.998  356.133   37.652  164.359   9.5958  172.564   9.5550 -8.204651 13.54175 
1 1 1    4   -2   44 o  102.911   6.2678  124.352   14.717  125.421   19.836  123.044   21.949  102.331   8.5334  100.774   9.6175 1.557098 12.85749 
1 1 1    4   -2   45 o   63.876   7.0992   48.798   10.220   60.353   13.960   35.451   15.003   70.361   8.8501   52.066   12.688 18.29510 15.46952 
1 1 1    4   -2   46 o  125.943   6.5061  187.986   18.720  197.074   25.688  177.692   27.338  127.201   8.8649  119.761   10.050 7.439339 13.40121 
1 1 1    4   -2   47 o   79.772   9.4496   79.105   16.946   79.105   16.946   0.0000   0.0000   79.772   9.4496  ?   ?  0.000000 9.449576 
1 1 1    4   -2   48 o   23.388   9.2694   4.4250   7.3903   3.2919   8.7445   7.2573   13.825   23.832   9.8473   30.283   12.434 -6.451147 15.86083 
1 1 1    4   -2   49 o   14.784   7.0537  -7.9224   6.6592  -5.2804   8.5563 -11.9815   10.605   18.593   8.5853   18.533   8.8589 0.5942535E-01 12.33642 
1 1 1    4   -2   50 o   39.596   10.004   20.769   9.0828   17.257   12.056   25.379   13.813   35.913   12.232   42.346   12.991 -6.432453 17.84383 
1 1 1    4   -1    0 o  1124.93   25.836 14575.39  666.261 15122.61  942.228 14028.16  942.244  1142.71   36.013  1100.09   37.417 42.61938 51.93262 
1 1 1    4   -1    1 o  641.258   15.458  4721.59  227.237  4402.25  321.381  5040.86  321.342  618.159   22.717  661.741   21.210 -43.58173 31.07973 
1 1 1    4   -1    2 o  520.526   12.944  3109.45  154.455  3192.30  218.179  3026.22  218.688  526.801   18.093  512.842   18.632 13.95874 25.97148 
1 1 1    4   -1    3 o  389.746   10.369  1743.73   92.565  1802.53  130.863  1684.85  130.950  395.995   14.440  382.792   14.951 13.20279 20.78562 
1 1 1    4   -1    4 o  189.082   6.9825  410.500   30.214  432.741   42.607  388.002   42.853  194.000   9.6103  183.632   10.220 10.36880 14.02876 
1 1 1    4   -1    5 o  1040.08   23.901 12451.01  569.885 12949.21  805.678 11952.18  806.200  1058.12   33.256  1016.14   34.660 41.98645 48.03384 
1 1 1    4   -1    6 o  622.019   14.879  4441.98  212.165  4688.26  299.603  4194.25  300.491  638.242   20.503  603.485   21.756 34.75739 29.89496 
1 1 1    4   -1    7 o  826.557   19.177  7851.92  363.365  7975.12  513.432  7728.31  514.322  831.502   26.971  818.427   27.452 13.07410 38.48416 
1 1 1    4   -1    8 o  363.886   13.532  1521.93  112.686  1521.93  112.686   0.0000   0.0000  363.886   13.532  ?   ?  0.000000 13.53198 
1 1 1    4   -1    9 o  552.639   18.846  3514.91  238.411  3514.91  238.411   0.0000   0.0000  552.639   18.846  ?   ?  0.000000 18.84608 
1 1 1    4   -1   10 o  648.076   15.298  4824.61  227.283  4938.33  320.949  4710.22  321.905  654.645   21.415  639.236   22.000 15.40924 30.70152 
1 1 1    4   -1   11 o  1240.34   28.244 17787.89  803.089 17077.75  1135.23 18499.31  1136.24  1208.88   41.023  1259.17   39.412 -50.28381 56.88770 
1 1 1    4   -1   12 o  184.650   6.4057  391.498   27.074  370.015   37.995  413.659   38.589  179.327   9.2739  189.661   8.9003 -10.33455 12.85377 
1 1 1    4   -1   13 o  467.532   11.522  2510.41  123.487  2546.98  174.280  2473.54  174.997  470.201   16.193  463.318   16.502 6.882507 23.11981 
1 1 1    4   -1   14 o  1066.63   24.435 13151.53  597.483 12878.93  844.664 13424.52  845.274  1050.24   35.132  1072.67   34.419 -22.43164 49.18272 
1 1 1    4   -1   16 o  589.853   19.953  4007.74  269.417   0.0000   0.0000  4007.74  269.417  ?   ?   589.853   19.953 0.000000 19.95297 
1 1 1    4   -1   17 o  985.779   22.574 11182.32  510.134 11073.56  721.310 11291.16  721.567  978.478   32.201  988.139   31.895 -9.660645 45.32325 
1 1 1    4   -1   18 o  793.750   26.126  7262.91  474.742   0.0000   0.0000  7262.91  474.742  ?   ?   793.750   26.126 0.000000 26.12563 
1 1 1    4   -1   19 o  731.583   17.048  6146.81  285.909  5902.37  404.266  6391.41  404.405  715.701   24.677  744.942   23.711 -29.24115 34.22203 
1 1 1    4   -1   20 o  494.239   12.076  2802.89  136.825  2745.56  193.463  2860.25  193.537  488.582   17.300  498.728   16.952 -10.14572 24.22139 
1 1 1    4   -1   21 o  1273.28   28.972 18710.00  845.686 18332.84  1195.96 19087.19  1196.01  1255.20   41.620  1281.18   40.773 -25.97400 58.26409 
1 1 1    4   -1   22 o  446.112   11.122  2283.83  113.745  2263.58  160.826  2304.09  160.895  443.583   15.841  447.554   15.706 -3.970795 22.30738 
1 1 1    4   -1   23 o  501.970   17.405  2901.57  199.979  2901.57  199.979   0.0000   0.0000  501.970   17.405  ?   ?  0.000000 17.40460 
1 1 1    4   -1   24 o  854.457   28.185  8472.94  551.339  8472.94  551.339   0.0000   0.0000  854.457   28.185  ?   ?  0.000000 28.18538 
1 1 1    4   -1   25 o  681.802   16.049  5354.15  250.845  5117.33  354.616  5591.32  354.880  664.374   23.320  694.827   22.308 -30.45306 32.27179 
1 1 1    4   -1   26 o  270.064   7.8625  837.952   48.626  801.260   68.571  875.066   68.965  263.739   11.368  275.689   10.934 -11.95004 15.77279 
1 1 1    4   -1   27 o  221.017   7.0794  561.331   35.823  537.004   50.516  585.940   50.807  215.867   10.237  225.553   9.8498 -9.685669 14.20641 
1 1 1    4   -1   28 o  195.889   6.7351  441.077   30.200  442.375   42.520  439.756   42.901  195.905   9.4961  195.309   9.6112 0.5953064 13.51115 
1 1 1    4   -1   29 o  381.209   14.139  1682.29  123.344   0.0000   0.0000  1682.29  123.344  ?   ?   381.209   14.139 0.000000 14.13864 
1 1 1    4   -1   30 o  294.423   8.3414  997.827   56.243  1019.59   79.415  975.929   79.666  297.018   11.686  290.517   11.988 6.501190 16.74126 
1 1 1    4   -1   31 o  224.058   7.2211  577.761   37.042  632.849   52.409  522.774   52.361  234.122   9.7865  212.579   10.780 21.54277 14.55948 
1 1 1    4   -1   32 o  330.880   9.0281  1262.73   68.416  1300.56   96.536  1224.57   96.975  334.825   12.599  324.739   13.053 10.08530 18.14186 
1 1 1    4   -1   33 o   89.148   6.0977   91.780   12.387   63.953   18.127  116.153   16.965   73.548   11.096  100.178   7.4403 -26.63032 13.35985 
1 1 1    4   -1   34 o  277.463   8.1061  888.188   51.505  925.973   72.514  849.717   73.168  282.476   11.220  270.389   11.833 12.08722 16.30682 
1 1 1    4   -1   35 o  272.845   8.0402  859.257   50.235  900.152   70.716  817.598   71.375  278.401   11.103  265.090   11.774 13.31107 16.18336 
1 1 1    4   -1   36 o  252.179   10.939  739.697   63.090  739.697   63.090   0.0000   0.0000  252.179   10.939  ?   ?  0.000000 10.93924 
1 1 1    4   -1   37 o  201.856   9.8502  473.734   45.443  473.734   45.443   0.0000   0.0000  201.856   9.8502  ?   ?  0.000000 9.850160 
1 1 1    4   -1   38 o   26.457   8.9303   7.5758   6.4245  -4.2144   11.103   13.510   7.8770   23.173   10.327   33.710   9.6828 -10.53716 14.15644 
1 1 1    4   -1   39 o   44.485   10.047   23.986   10.003   0.0000   0.0000   23.986   10.003  ?   ?    44.485   10.047 0.000000 10.04679 
1 1 1    4   -1   40 o   56.204   6.7082   37.085   8.4726   38.832   12.257   35.486   11.725   56.833   9.7596   54.265   9.7847 2.567295 13.81996 
1 1 1    4   -1   41 o   79.150   8.8800   74.332   15.835   0.0000   0.0000   74.332   15.835  ?   ?    79.150   8.8800 0.000000 8.879965 
1 1 1    4   -1   42 o   28.526   9.6668   9.0611   7.5281   0.0000   0.0000   9.0611   7.5281  ?   ?    28.526   9.6668 0.000000 9.666759 
1 1 1    4   -1   43 o   42.262   7.8971   21.663   7.3696   23.045   9.4496   19.518   11.774   43.136   9.7819   39.694   11.958 3.442280 15.44890 
1 1 1    4   -1   44 o   78.931   6.6818   73.574   11.977   63.451   16.675   84.361   17.213   71.750   10.444   83.539   9.1370 -11.78939 13.87700 
1 1 1    4   -1   45 o   53.614   8.1050   34.978   9.6510   31.773   13.127   38.750   14.238   49.645   11.723   54.963   11.662 -5.318050 16.53530 
1 1 1    4   -1   46 o   43.229   9.8310   23.738   9.5217   20.288   12.110   29.324   15.410   39.591   12.168   46.733   13.580 -7.141560 18.23335 
1 1 1    4   -1   47 o   19.490   8.5286  -0.8341   7.2498   8.3758   8.8588 -19.5114   12.615   28.095   10.388   18.897   9.1859 9.198494 13.86728 
1 1 1    4   -1   48 o   15.136   7.1878  -7.5625   6.7505  -7.5625   6.7505   0.0000   0.0000   15.136   7.1878  ?   ?  0.000000 7.187762 
1 1 1    4   -1   49 o   74.649   9.6562   71.194   16.138   71.194   16.138   0.0000   0.0000   74.649   9.6562  ?   ?  0.000000 9.656187 
1 1 1    4   -1   50 o   47.024   9.2197   28.534   9.5835   6.9723   12.182   63.552   15.524   28.678   11.711   70.135   9.9333 -41.45615 15.35642 
1 1 1    4    0    0 o  471.151   12.039  2548.78  129.924  2431.88  183.712  2665.75  183.768  459.772   17.462  481.478   16.674 -21.70557 24.14427 
1 1 1    4    0    1 o  1003.20   23.167 11581.03  532.802 11587.97  753.406 11574.09  753.586  1001.00   32.877  1000.39   32.904 0.6074219 46.51424 
1 1 1    4    0    2 o  745.791   17.643  6389.85  301.634  6615.52  426.615  6164.26  426.536  757.642   24.595  731.169   25.486 26.47260 35.41836 
1 1 1    4    0    3 o  1402.29   31.984 22708.09  1028.19 22960.16  1453.77 22455.80  1454.41  1404.16   45.222  1388.38   45.759 15.78394 64.33380 
1 1 1    4    0    4 o  332.972   9.3323  1272.63   71.165  1271.73  100.568  1273.53  100.717  332.618   13.215  332.852   13.226 -0.2340393 18.69666 
1 1 1    4    0    5 o  616.155   14.802  4358.56  209.073  4085.00  295.405  4633.13  295.944  595.571   21.673  634.488   20.373 -38.91730 29.74477 
1 1 1    4    0    6 f  117.557   6.0818  158.870   16.334  163.211   22.937  154.403   23.268  118.996   8.4633  115.693   8.8398 3.303001 12.23809 
1 1 1    4    0    7 o  723.228   16.991  6008.05  281.710  6041.55  397.825  5974.36  398.972  724.092   23.999  720.018   24.206 4.074768 34.08645 
1 1 1    4    0    8 f  1647.86   37.379 31447.68  1412.05 30414.60  1996.35 32481.97  1997.52  1610.67   54.144  1665.76   52.375 -55.08630 75.33019 
1 1 1    4    0    9 o  1264.91   41.090 18609.14  1189.93 18609.14  1189.93   0.0000   0.0000  1264.91   41.090  ?   ?  0.000000 41.09038 
1 1 1    4    0   10 o  663.217   22.157  5069.93  336.392  5069.93  336.392   0.0000   0.0000  663.217   22.157  ?   ?  0.000000 22.15652 
1 1 1    4    0   11 o  282.115   11.283  914.975   72.825  914.975   72.825   0.0000   0.0000  282.115   11.283  ?   ?  0.000000 11.28319 
1 1 1    4    0   12 o  1121.68   25.675 14548.02  660.202 14575.46  933.056 14520.50  934.279  1117.24   36.479  1115.06   36.599 2.177856 51.67395 
1 1 1    4    0   13 f  330.010   8.8468  1250.65   66.868  1238.31   94.126  1263.22   95.013  328.067   12.539  331.357   12.531 -3.289520 17.72656 
1 1 1    4    0   14 o  113.347   7.8548  148.096   20.284  148.096   20.284   0.0000   0.0000  113.347   7.8548  ?   ?  0.000000 7.854816 
1 1 1    4    0   15 o  644.854   15.193  4779.87  224.595  4568.61  317.293  4992.01  317.960  629.089   22.035  657.816   21.112 -28.72656 30.51684 
1 1 1    4    0   16 o  316.565   12.232  1152.03   88.600   0.0000   0.0000  1152.03   88.600  ?   ?   316.565   12.232 0.000000 12.23171 
1 1 1    4    0   17 o  487.394   16.945  2732.18  189.038   0.0000   0.0000  2732.18  189.038  ?   ?   487.394   16.945 0.000000 16.94457 
1 1 1    4    0   18 o  630.585   14.893  4564.67  215.294  4474.29  304.305  4655.25  304.638  623.458   21.323  636.005   20.923 -12.54651 29.87325 
1 1 1    4    0   19 o  274.803   7.8830  866.667   49.610  885.042   70.088  848.218   70.229  277.541   11.038  271.680   11.301 5.860687 15.79696 
1 1 1    4    0   20 o  553.639   13.297  3517.88  168.759  3457.72  238.582  3578.12  238.741  548.190   19.014  557.698   18.700 -9.508362 26.66853 
1 1 1    4    0   21 o  315.323   8.6195  1141.21   62.248  1123.89   87.955  1158.59   88.110  312.699   12.294  317.509   12.127 -4.810028 17.26878 
1 1 1    4    0   22 o  718.059   16.783  5925.73  276.271  5754.27  390.640  6097.31  390.771  706.185   24.166  727.087   23.475 -20.90228 33.69064 
1 1 1    4    0   23 o  453.366   11.274  2359.36  117.171  2302.58  165.610  2416.27  165.800  447.246   16.179  458.211   15.808 -10.96518 22.61974 
1 1 1    4    0   24 o   83.060   8.3010   79.944   15.594   79.944   15.594   0.0000   0.0000   83.060   8.3010  ?   ?  0.000000 8.300966 
1 1 1    4    0   25 o  209.293   9.7420  504.073   46.613  504.073   46.613   0.0000   0.0000  209.293   9.7420  ?   ?  0.000000 9.741964 
1 1 1    4    0   26 o  897.834   20.804  9336.94  428.200  9064.52  605.301  9609.83  605.832  879.188   30.077  905.852   29.212 -26.66388 41.92809 
1 1 1    4    0   27 o  453.277   11.297  2364.12  117.384  2235.21  165.714  2493.94  166.299  439.495   16.477  464.482   15.640 -24.98712 22.71795 
1 1 1    4    0   28 o  662.251   15.689  5072.15  238.183  4838.19  336.474  5307.13  337.211  643.216   22.855  674.276   21.844 -31.06055 31.61543 
1 1 1    4    0   29 o  250.609   7.5773  722.321   43.482  724.884   61.329  719.730   61.659  250.635   10.698  249.726   10.796 0.9093781 15.19898 
1 1 1    4    0   30 o  257.789   10.977  767.635   64.719   0.0000   0.0000  767.635   64.719  ?   ?   257.789   10.977 0.000000 10.97656 
1 1 1    4    0   31 f  323.862   12.654  1215.19   93.771   0.0000   0.0000  1215.19   93.771  ?   ?   323.862   12.654 0.000000 12.65448 
1 1 1    4    0   32 o  419.619   10.760  2035.33  103.425  2210.12  145.953  1859.04  146.579  435.741   14.632  398.966   16.059 36.77512 21.72537 
1 1 1    4    0   33 o  141.096   6.2593  229.325   20.196  260.713   28.833  199.094   28.297  150.175   8.4087  131.004   9.4865 19.17145 12.67673 
1 1 1    4    0   34 o  234.545   7.4106  634.162   39.795  639.811   56.061  628.423   56.500  234.935   10.435  232.786   10.615 2.149673 14.88552 
1 1 1    4    0   35 o  292.876   8.3810  990.511   56.213  1025.07   79.078  955.206   79.922  296.934   11.640  286.421   12.200 10.51349 16.86178 
1 1 1    4    0   36 o  300.171   8.5411  1041.72   58.714  1070.72   82.626  1012.15   83.447  303.099   11.915  294.482   12.389 8.616394 17.18833 
1 1 1    4    0   37 o  342.637   13.250  1376.73  103.882  1376.73  103.882   0.0000   0.0000  342.637   13.250  ?   ?  0.000000 13.25027 
1 1 1    4    0   38 o  316.376   12.565  1175.71   90.947  1175.71   90.947   0.0000   0.0000  316.376   12.565  ?   ?  0.000000 12.56467 
1 1 1    4    0   39 o  114.251   6.0911  151.046   15.896  149.980   22.298  152.148   22.666  113.305   8.6501  114.106   8.7314 -0.8004227 12.29073 
1 1 1    4    0   40 o   75.889   6.2540   67.048   10.784   72.205   15.100   61.681   15.405   78.267   8.5554   72.009   9.5685 6.257469 12.83550 
1 1 1    4    0   41 o   98.727   6.1200  113.378   13.783  123.208   19.167  102.852   19.835  102.343   8.2389   93.072   9.4262 9.270378 12.51930 
1 1 1    4    0   42 o  112.807   9.1329  151.169   23.416   0.0000   0.0000  151.169   23.416  ?   ?   112.807   9.1329 0.000000 9.132854 
1 1 1    4    0   43 o   99.471   9.4085  118.758   21.199   0.0000   0.0000  118.758   21.199  ?   ?    99.471   9.4085 0.000000 9.408456 
1 1 1    4    0   44 o   32.537   9.8796   12.915   8.0152   8.0929   9.7136   23.204   14.188   28.890   10.840   42.758   13.176 -13.86867 17.06161 
1 1 1    4    0   45 o  157.731   6.8540  294.127   24.724  304.596   33.660  281.860   36.434  158.511   9.3041  151.273   10.573 7.238693 14.08379 
1 1 1    4    0   46 f   92.011   6.7624  100.774   14.164  101.343   19.073  100.075   21.151   90.815   9.2922   89.420   10.519 1.395706 14.03549 
1 1 1    4    0   47 o   80.019   7.1766   76.976   13.025   88.538   17.041   60.731   20.200   84.843   8.8936   67.133   13.592 17.71017 16.24308 
1 1 1    4    0   48 o   53.798   8.6963   36.268   10.359   40.739   13.278   29.313   16.560   55.912   10.750   45.607   14.264 10.30577 17.86112 
1 1 1    4    0   49 o   76.609   9.5210   74.680   16.361   74.680   16.361   0.0000   0.0000   76.609   9.5210  ?   ?  0.000000 9.521024 
1 1 1    4    1    0 o  564.552   13.847  3658.38  179.210  3592.55  253.359  3724.29  253.524  558.691   19.813  568.895   19.468 -10.20453 27.77728 
1 1 1    4    1    1 o  947.955   21.975 10336.71  477.537 10325.92  675.377 10347.49  675.301  945.260   31.210  946.256   31.173 -0.9969482 44.11157 
1 1 1    4    1    2 f  1180.06   27.049 16047.51  731.726 15865.68  1034.68 16229.44  1034.95  1169.49   38.646  1182.99   38.213 -13.50085 54.34837 
1 1 1    4    1    3 o  442.349   11.480  2246.52  116.311  2286.51  164.535  2206.58  164.442  445.919   16.122  438.020   16.405 7.898560 23.00121 
1 1 1    4    1    4 o  1179.32   26.998 16026.81  729.908 15542.39  1031.83 16512.01  1032.66  1157.40   38.944  1193.41   37.794 -36.01160 54.26789 
1 1 1    4    1    5 o  1208.45   27.637 16832.69  765.637 16561.62  1082.63 17103.91  1082.92  1194.56   39.589  1214.21   38.955 -19.65845 55.54092 
1 1 1    4    1    6 o  805.139   18.812  7449.65  347.227  7485.74  490.689  7413.44  491.418  805.614   26.606  801.678   26.777 3.935974 37.74749 
1 1 1    4    1    7 f  125.643   6.1524  181.429   17.667  175.206   24.762  187.880   25.213  123.285   8.8199  127.700   8.6639 -4.415344 12.36339 
1 1 1    4    1    8 o  423.724   10.813  2061.08  104.943  1952.03  147.656  2172.39  149.180  412.003   15.662  434.725   14.992 -22.72205 21.68039 
1 1 1    4    1    9 o  521.281   17.992  3126.56  214.684  3126.56  214.684   0.0000   0.0000  521.281   17.992  ?   ?  0.000000 17.99208 
1 1 1    4    1   10 o  1335.00   30.319 20600.91  927.874 19669.51  1311.42 21534.56  1313.00  1297.69   44.147  1358.97   42.197 -61.28345 61.07034 
1 1 1    4    1   11 o  1100.05   35.891 14079.20  903.894 14079.20  903.894   0.0000   0.0000  1100.05   35.891  ?   ?  0.000000 35.89120 
1 1 1    4    1   12 f  127.080   8.0278  186.006   23.268  186.006   23.268   0.0000   0.0000  127.080   8.0278  ?   ?  0.000000 8.027847 
1 1 1    4    1   13 o  653.576   21.876  4936.32  327.311  4936.32  327.311   0.0000   0.0000  653.576   21.876  ?   ?  0.000000 21.87646 
1 1 1    4    1   14 o  667.292   15.691  5121.76  240.032  5064.76  338.835  5179.18  340.081  662.010   22.359  669.495   22.189 -7.485596 31.50018 
1 1 1    4    1   15 o  763.296   17.731  6703.53  310.261  6473.99  438.306  6934.06  439.246  748.154   25.593  774.529   24.770 -26.37494 35.61716 
1 1 1    4    1   16 o  973.728   31.823 10983.09  709.401   0.0000   0.0000 10983.09  709.401  ?   ?   973.728   31.823 0.000000 31.82281 
1 1 1    4    1   17 o  477.698   16.676  2624.33  182.338   0.0000   0.0000  2624.33  182.338  ?   ?   477.698   16.676 0.000000 16.67597 
1 1 1    4    1   18 o  1077.89   35.022 13441.09  864.236   0.0000   0.0000 13441.09  864.236  ?   ?   1077.89   35.022 0.000000 35.02164 
1 1 1    4    1   19 f  708.494   16.559  5764.29  268.957  5756.83  380.151  5771.76  380.573  706.989   23.488  707.906   23.484 -0.9177246 33.21401 
1 1 1    4    1   20 f  669.353   15.724  5144.73  241.278  4960.67  341.067  5329.12  341.371  656.240   22.706  680.315   21.917 -24.07458 31.55795 
1 1 1    4    1   21 f  255.022   7.5665  746.467   44.187  697.172   62.356  796.187   62.625  246.253   11.074  263.235   10.398 -16.98233 15.19076 
1 1 1    4    1   22 o  233.296   7.2246  624.764   38.592  586.392   54.496  663.366   54.659  225.817   10.556  240.252   9.9457 -14.43474 14.50358 
1 1 1    4    1   23 o  401.989   10.273  1855.69   94.592  1848.33  133.672  1863.08  133.876  400.813   14.572  402.414   14.536 -1.601227 20.58253 
1 1 1    4    1   24 o  699.623   16.414  5632.53  263.255  5495.91  372.121  5769.41  372.477  689.256   23.586  706.366   23.033 -17.11011 32.96661 
1 1 1    4    1   25 o  1120.64   25.751 14578.49  661.531 14156.41  935.296 15001.02  935.797  1096.17   37.274  1129.30   36.194 -33.13098 51.95510 
1 1 1    4    1   26 o  482.842   16.901  2694.29  186.791  2694.29  186.791   0.0000   0.0000  482.842   16.901  ?   ?  0.000000 16.90134 
1 1 1    4    1   27 o  388.237   14.219  1740.63  126.339  1740.63  126.339   0.0000   0.0000  388.237   14.219  ?   ?  0.000000 14.21924 
1 1 1    4    1   28 o  320.111   8.7649  1178.73   64.259  1200.29   90.553  1156.86   91.204  322.480   12.271  316.526   12.594 5.954224 17.58411 
1 1 1    4    1   29 o  217.479   7.0374  543.858   35.039  535.466   49.173  552.516   49.943  215.445   9.9832  218.856   9.9807 -3.410721 14.11659 
1 1 1    4    1   30 o  377.108   9.8653  1639.05   85.213  1641.16  120.172  1636.92  120.848  376.321   13.954  375.805   14.052 0.5163269 19.80352 
1 1 1    4    1   31 o  240.449   10.623  668.333   58.411   0.0000   0.0000  668.333   58.411  ?   ?   240.449   10.623 0.000000 10.62304 
1 1 1    4    1   32 o  386.579   14.411  1739.35  127.485   0.0000   0.0000  1739.35  127.485  ?   ?   386.579   14.411 0.000000 14.41056 
1 1 1    4    1   33 o  233.570   7.3688  628.566   39.407  650.620   55.409  605.995   56.055  237.077   10.219  228.673   10.723 8.404495 14.81256 
1 1 1    4    1   34 o   68.749   6.3410   54.820   9.8812   62.546   14.269   47.700   13.697   73.130   8.6803   63.543   9.7106 9.587555 13.02473 
1 1 1    4    1   35 o  294.507   8.4319  1001.67   56.869  1047.06   79.955  955.201   80.903  300.099   11.644  286.358   12.353 13.74158 16.97603 
1 1 1    4    1   36 o   89.933   9.2036   94.504   18.708   94.504   18.708   0.0000   0.0000   89.933   9.2036  ?   ?  0.000000 9.203603 
1 1 1    4    1   37 o  201.098   7.0176  466.908   32.302  520.786   45.373  411.537   45.997  211.811   9.3676  187.862   10.725 23.94920 14.24006 
1 1 1    4    1   39 o  159.078   9.0514  295.324   32.872  295.324   32.872   0.0000   0.0000  159.078   9.0514  ?   ?  0.000000 9.051434 
1 1 1    4    1   40 o  119.427   6.1673  165.365   16.827  180.142   23.384  149.494   24.234  124.114   8.2658  112.654   9.4713 11.45958 12.57101 
1 1 1    4    1   41 o   18.975   7.8043   1.4029   5.4588   4.9595   6.8722  -4.6781   8.9860   24.011   9.0937   20.091   9.0931 3.919941 12.86002 
1 1 1    4    1   42 o   54.546   7.3367   35.357   8.9417   50.188   11.374   11.364   14.467   65.021   7.7854   34.772   13.188 30.24924 15.31495 
1 1 1    4    1   43 o  103.503   10.178  129.473   23.838   0.0000   0.0000  129.473   23.838  ?   ?   103.503   10.178 0.000000 10.17826 
1 1 1    4    1   44 o   43.101   13.490   23.584   14.809   0.0000   0.0000   23.584   14.809  ?   ?    43.101   13.490 0.000000 13.49015 
1 1 1    4    1   45 o   39.867   9.8020   20.038   8.8946   20.833   11.229   18.699   14.572   40.357   11.551   39.028   13.444 1.328926 17.72461 
1 1 1    4    1   46 f   60.388   7.6395   44.173   10.340   57.760   13.727   26.356   15.719   68.535   8.9507   44.462   13.896 24.07306 16.52927 
1 1 1    4    1   47 o  100.962   6.9064  121.835   15.889  108.850   21.081  138.913   24.176   93.344   10.007  105.442   10.126 -12.09850 14.23684 
1 1 1    4    1   48 o   20.403   8.6733   0.9951   7.0857  -3.8750   9.1358   8.3478   11.225   20.097   9.1246   29.337   11.486 -9.239683 14.66932 
1 1 1    4    1   49 o   24.359   9.6083   5.1839   7.9057   4.0157   9.7680   7.4022   13.460   25.116   10.395   29.875   12.268 -4.759525 16.07985 
1 1 1    4    2    0 o  291.457   8.6371  975.078   57.645  985.902   81.618  964.304   81.427  292.867   12.183  289.628   12.292 3.238739 17.30679 
1 1 1    4    2    1 o  547.987   13.506  3446.63  169.671  3332.13  239.887  3561.25  240.013  538.068   19.480  556.354   18.846 -18.28613 27.10407 
1 1 1    4    2    2 o  698.715   16.641  5607.34  266.552  5710.77  377.044  5504.00  376.878  704.046   23.394  691.102   23.824 12.94348 33.38901 
1 1 1    4    2    3 o  1129.42   25.931 14693.65  671.392 14406.62  949.276 14980.95  949.708  1114.83   37.196  1137.10   36.480 -22.26880 52.09916 
1 1 1    4    2    4 o  507.432   12.749  2956.77  148.192  2962.55  209.643  2951.00  209.508  507.464   18.050  506.470   18.074 0.9934692 25.54294 
1 1 1    4    2    5 o  1631.89   37.113 30834.33  1388.41 29804.39  1962.93 31865.47  1964.09  1594.79   53.768  1650.24   51.982 -55.45081 74.78725 
1 1 1    4    2    6 o  1448.59   33.003 24245.11  1095.98 24319.65  1549.63 24170.51  1550.26  1444.28   46.866  1439.75   47.033 4.526489 66.39625 
1 1 1    4    2    7 o  918.060   21.266  9692.81  447.574  9942.88  632.459  9441.93  633.472  927.888   29.771  903.993   30.612 23.89496 42.70163 
1 1 1    4    2    8 o  439.794   11.218  2220.56  113.010  2225.47  159.154  2215.57  160.496  439.935   15.807  438.938   15.977 0.9967041 22.47445 
1 1 1    4    2    9 o  1371.42   31.256 21732.65  982.662 21898.52  1388.62 21566.27  1390.77  1370.45   44.258  1359.79   44.676 10.66516 62.88655 
1 1 1    4    2   10 o  1096.91   25.068 13873.27  630.374 13592.54  890.418 14155.36  892.553  1081.82   35.954  1104.28   35.303 -22.45117 50.38832 
1 1 1    4    2   11 o  718.747   16.862  5940.22  277.832  6040.42  391.871  5838.94  393.965  723.293   23.665  710.995   24.206 12.29797 33.85252 
1 1 1    4    2   12 o  727.697   24.164  6125.17  402.547  6125.17  402.547   0.0000   0.0000  727.697   24.164  ?   ?  0.000000 24.16404 
1 1 1    4    2   13 o  453.736   15.926  2371.67  165.400  2371.67  165.400   0.0000   0.0000  453.736   15.926  ?   ?  0.000000 15.92604 
1 1 1    4    2   14 o  336.730   8.9747  1302.06   69.217  1236.11   97.160  1370.03   98.631  327.751   12.957  345.122   12.487 -17.37036 17.99462 
1 1 1    4    2   15 o  186.180   9.2881  398.704   39.517   0.0000   0.0000  398.704   39.517  ?   ?   186.180   9.2881 0.000000 9.288090 
1 1 1    4    2   16 o  891.300   20.521  9140.81  419.288  9113.27  592.424  9168.46  593.504  887.760   29.149  890.456   29.114 -2.696472 41.19804 
1 1 1    4    2   17 o  519.064   12.564  3091.86  149.503  2976.11  210.998  3208.56  211.863  508.613   18.125  528.189   17.521 -19.57571 25.20967 
1 1 1    4    2   18 o  501.413   17.373  2891.00  199.390   0.0000   0.0000  2891.00  199.390  ?   ?   501.413   17.373 0.000000 17.37259 
1 1 1    4    2   19 o  691.738   23.033  5510.51  364.738   0.0000   0.0000  5510.51  364.738  ?   ?   691.738   23.033 0.000000 23.03280 
1 1 1    4    2   20 o  548.831   13.205  3457.04  166.138  3458.40  234.695  3455.68  235.214  548.268   18.700  548.047   18.749 0.2210083 26.48091 
1 1 1    4    2   21 o  718.461   16.782  5930.43  276.400  5777.21  390.654  6084.03  391.125  707.841   24.110  726.518   23.515 -18.67773 33.67827 
1 1 1    4    2   22 o  604.756   14.384  4200.50  199.418  4147.94  281.825  4253.22  282.214  599.992   20.520  607.602   20.289 -7.610413 28.85696 
1 1 1    4    2   23 o  746.499   17.405  6410.22  297.854  6222.32  420.989  6598.55  421.471  733.661   25.068  755.717   24.360 -22.05579 34.95422 
1 1 1    4    2   24 o  591.082   14.105  4016.65  191.122  3827.55  270.005  4206.55  270.570  575.689   20.492  603.748   19.575 -28.05835 28.33879 
1 1 1    4    2   25 o  583.999   13.980  3924.39  187.158  3911.18  264.372  3937.65  264.993  581.545   19.860  583.517   19.839 -1.971863 28.07094 
1 1 1    4    2   26 f  607.287   14.470  4249.54  201.448  4025.66  284.519  4474.60  285.263  588.970   21.107  621.349   20.053 -32.37982 29.11391 
1 1 1    4    2   27 o  323.243   12.458  1205.18   92.141  1205.18   92.141   0.0000   0.0000  323.243   12.458  ?   ?  0.000000 12.45772 
1 1 1    4    2   28 o  446.760   15.897  2312.17  162.552  2312.17  162.552   0.0000   0.0000  446.760   15.897  ?   ?  0.000000 15.89688 
1 1 1    4    2   29 o  216.775   7.0274  540.353   34.876  518.789   48.940  562.604   49.714  212.035   10.097  220.862   9.8434 -8.827011 14.10140 
1 1 1    4    2   30 o  370.147   9.7029  1578.92   82.262  1463.11  115.781  1696.97  116.900  355.195   14.248  382.839   13.340 -27.64407 19.51838 
1 1 1    4    2   31 o  279.526   8.1139  899.836   51.938  943.296   73.122  855.582   73.787  285.602   11.190  271.827   11.870 13.77585 16.31264 
1 1 1    4    2   32 o   89.485   8.4579   93.043   17.145   0.0000   0.0000   93.043   17.145  ?   ?    89.485   8.4579 0.000000 8.457934 
1 1 1    4    2   33 f  197.411   9.7974  451.108   44.200   0.0000   0.0000  451.108   44.200  ?   ?   197.411   9.7974 0.000000 9.797441 
1 1 1    4    2   34 o   72.701   6.1520   61.211   10.157   57.602   14.522   64.667   14.212   70.036   9.2723   74.409   8.4828 -4.372856 12.56720 
1 1 1    4    2   35 o   32.372   11.397   10.696   10.503   10.696   10.503   0.0000   0.0000   32.372   11.397  ?   ?  0.000000 11.39709 
1 1 1    4    2   36 f  326.608   9.0215  1234.46   67.482  1255.44   94.777  1212.88   96.105  327.883   12.633  322.073   13.043 5.809723 18.15809 
1 1 1    4    2   37 o  170.004   9.4631  335.944   36.734   0.0000   0.0000  335.944   36.734  ?   ?   170.004   9.4631 0.000000 9.463055 
1 1 1    4    2   38 o   42.284   10.320   21.639   9.9147   0.0000   0.0000   21.639   9.9147  ?   ?    42.284   10.320 0.000000 10.32024 
1 1 1    4    2   39 o  161.466   6.4867  301.655   23.962  291.160   33.229  313.024   34.586  157.876   9.2213  163.704   9.2537 -5.827972 13.06381 
1 1 1    4    2   40 o   94.611   8.5786  105.209   18.404  105.209   18.404   0.0000   0.0000   94.611   8.5786  ?   ?  0.000000 8.578570 
1 1 1    4    2   41 o  134.319   8.7687  212.421   26.853  212.421   26.853   0.0000   0.0000  134.319   8.7687  ?   ?  0.000000 8.768689 
1 1 1    4    2   42 o  126.892   6.5710  187.986   19.049  181.323   25.686  196.129   28.397  123.575   9.1317  128.249   9.7315 -4.674164 13.34502 
1 1 1    4    2   43 f   37.602   9.7445   17.511   8.4676   12.713   10.762   25.308   13.719   33.489   11.553   44.729   12.756 -11.24067 17.21015 
1 1 1    4    2   44 o  130.389   6.6299  199.933   19.752  201.317   26.670  198.251   29.397  129.449   9.0442  127.722   10.123 1.726105 13.57448 
1 1 1    4    2   45 o   37.079   13.039   16.387   13.745   0.0000   0.0000   16.387   13.745  ?   ?    37.079   13.039 0.000000 13.03913 
1 1 1    4    2   46 o   28.650   9.8755   9.4733   7.8637   8.4007   9.8143   11.397   13.143   28.871   10.882   33.035   12.561 -4.164268 16.61898 
1 1 1    4    2   47 o   30.920   9.8443   11.808   7.8550   15.741   10.153   5.9466   12.397   35.214   11.190   28.884   11.807 6.329702 16.26705 
1 1 1    4    2   48 o   26.087   9.6776   7.1978   7.6994   10.077   9.3775   1.2409   13.487   29.619   10.730   26.921   11.709 2.697924 15.88187 
1 1 1    4    2   49 o   38.913   9.6855   19.780   8.6059   19.124   11.143   20.750   13.548   37.723   11.685   38.999   12.966 -1.276447 17.45428 
1 1 1    4    3    0 o  510.409   12.693  2989.69  148.515  2964.75  210.222  3014.53  209.841  507.643   18.093  511.911   17.909 -4.268250 25.45760 
1 1 1    4    3    1 o  812.611   19.010  7589.25  354.122  7219.77  500.872  7958.53  500.736  790.926   27.667  830.716   26.327 -39.79034 38.19144 
1 1 1    4    3    2 o  822.968   19.256  7784.45  363.276  7580.58  513.818  7988.21  513.682  810.468   27.696  832.143   26.963 -21.67596 38.65313 
1 1 1    4    3    3 o  1432.93   32.677 23721.66  1073.42 24156.39  1518.16 23287.07  1517.91  1439.74   46.057  1413.13   46.921 26.60876 65.74831 
1 1 1    4    3    4 o  1051.44   24.227 12726.78  583.963 12662.39  825.575 12791.26  826.122  1045.90   34.479  1051.26   34.325 -5.359985 48.65246 
1 1 1    4    3    5 o  517.862   12.935  3077.76  153.557  3217.37  217.271  2938.42  217.055  528.874   17.947  505.314   18.770 23.56012 25.96906 
1 1 1    4    3    6 o  1144.82   26.257 15099.03  689.098 14986.98  973.742 15211.44  975.324  1137.02   37.408  1145.58   37.188 -8.567139 52.74768 
1 1 1    4    3    7 o  710.163   16.825  5792.81  273.909  5812.73  386.913  5772.80  387.819  710.252   23.797  707.784   23.936 2.467957 33.75235 
1 1 1    4    3    8 o  2192.74   50.079 56189.42  2517.36 55876.09  3559.35 56503.00  3560.82  2163.72   71.858  2176.30   71.470 -12.57886 101.3482 
1 1 1    4    3    9 o  813.457   18.943  7608.05  353.258  7509.50  498.574  7707.39  500.595  806.452   27.006  817.074   26.762 -10.62170 38.02006 
1 1 1    4    3   10 o  882.038   20.418  8954.19  412.847  8942.87  582.531  8965.61  585.186  879.201   28.942  880.293   29.038 -1.091370 40.99769 
1 1 1    4    3   11 o  808.687   26.700  7567.02  494.304  7567.02  494.304   0.0000   0.0000  808.687   26.700  ?   ?  0.000000 26.69995 
1 1 1    4    3   12 o  104.162   5.6754  124.788   13.501  149.317   18.541   97.104   19.697  113.871   7.1386   91.490   9.5311 22.38142 11.90808 
1 1 1    4    3   13 o  250.402   10.489  721.120   60.077  721.120   60.077   0.0000   0.0000  250.402   10.489  ?   ?  0.000000 10.48898 
1 1 1    4    3   15 o  838.110   27.544  8127.59  528.494  8127.59  528.494   0.0000   0.0000  838.110   27.544  ?   ?  0.000000 27.54418 
1 1 1    4    3   16 o  641.073   15.107  4720.05  222.019  4563.67  313.204  4877.99  314.767  629.325   21.742  650.755   21.128 -21.42969 30.31667 
1 1 1    4    3   17 o  258.681   7.6108  767.987   45.084  739.895   63.236  797.027   64.294  253.727   10.897  263.372   10.671 -9.645065 15.25177 
1 1 1    4    3   18 o  986.204   22.573 11185.92  510.328 11061.20  721.164 11311.01  722.262  978.466   32.194  989.540   31.881 -11.07397 45.30858 
1 1 1    4    3   19 o  526.989   12.730  3186.80  153.786  2994.01  217.049  3381.15  217.924  510.142   18.591  542.267   17.554 -32.12469 25.56840 
1 1 1    4    3   20 o  463.806   16.318  2473.67  173.230   0.0000   0.0000  2473.67  173.230  ?   ?   463.806   16.318 0.000000 16.31790 
1 1 1    4    3   21 o  1240.26   40.326 17891.86  1145.04   0.0000   0.0000 17891.86  1145.04  ?   ?   1240.26   40.326 0.000000 40.32600 
1 1 1    4    3   22 o  675.510   15.895  5243.59  246.145  5355.91  347.813  5130.90  348.390  681.518   22.292  666.936   22.820 14.58148 31.90164 
1 1 1    4    3   23 o   53.308   6.0232   33.002   7.2318   23.285   10.177   42.913   10.278   44.162   10.250   60.700   7.5491 -16.53754 12.73024 
1 1 1    4    3   24 o  438.238   11.014  2206.92  110.563  2292.73  156.026  2120.38  156.695  446.166   15.277  428.952   15.963 17.21414 22.09522 
1 1 1    4    3   25 f  238.982   7.3617  655.984   40.283  702.884   56.687  608.137   57.256  247.175   10.025  229.801   10.900 17.37375 14.80879 
1 1 1    4    3   26 o  555.743   13.407  3556.63  170.810  3530.35  241.089  3583.13  242.037  552.054   19.079  556.190   19.011 -4.136536 26.93336 
1 1 1    4    3   27 o   53.491   6.0453   33.252   7.2833   18.939   10.109   48.701   10.503   39.916   10.791   64.733   7.1990 -24.81716 12.97221 
1 1 1    4    3   28 o  465.000   16.430  2506.95  174.868  2506.95  174.868   0.0000   0.0000  465.000   16.430  ?   ?  0.000000 16.43014 
1 1 1    4    3   29 o  316.080   12.301  1154.56   88.961  1154.56   88.961   0.0000   0.0000  316.080   12.301  ?   ?  0.000000 12.30077 
1 1 1    4    3   30 o  224.628   7.1584  580.451   36.815  532.257   51.569  630.540   52.573  214.634   10.513  233.764   9.8323 -19.13081 14.39421 
1 1 1    4    3   31 o  227.921   7.2305  597.911   37.731  569.021   52.824  628.005   53.913  221.844   10.416  233.139   10.112 -11.29463 14.51670 
1 1 1    4    3   32 o  217.761   7.1366  546.047   35.578  568.469   49.976  523.008   50.661  221.735   9.8564  212.555   10.429 9.180222 14.34943 
1 1 1    4    3   33 o  141.641   8.8824  232.271   28.696   0.0000   0.0000  232.271   28.696  ?   ?   141.641   8.8824 0.000000 8.882382 
1 1 1    4    3   35 o  195.361   6.8647  439.988   30.696  435.807   43.005  444.331   43.828  193.874   9.7071  195.745   9.7982 -1.870575 13.79243 
1 1 1    4    3   36 o  212.090   10.244  522.737   49.661   0.0000   0.0000  522.737   49.661  ?   ?   212.090   10.244 0.000000 10.24434 
1 1 1    4    3   37 o   73.622   6.1943   62.861   10.358   57.908   14.390   68.184   14.920   70.135   9.1695   76.290   8.6854 -6.155197 12.62995 
1 1 1    4    3   38 o   57.185   9.4082   38.945   11.905   38.945   11.905   0.0000   0.0000   57.185   9.4082  ?   ?  0.000000 9.408179 
1 1 1    4    3   39 o  117.647   6.1284  160.208   16.471  145.470   22.708  176.573   23.928  111.461   8.9624  122.979   8.5406 -11.51759 12.38007 
1 1 1    4    3   40 o  171.057   6.7475  339.641   26.408  302.268   35.915  383.624   38.963  160.227   9.8251  180.753   9.4357 -20.52567 13.62221 
1 1 1    4    3   41 o   99.146   8.4967  115.944   19.126  115.944   19.126   0.0000   0.0000   99.146   8.4967  ?   ?  0.000000 8.496725 
1 1 1    4    3   42 o  121.583   8.9029  175.340   24.642  175.340   24.642   0.0000   0.0000  121.583   8.9029  ?   ?  0.000000 8.902898 
1 1 1    4    3   43 o   37.638   9.4867   17.532   8.1815   22.048   10.322   9.8983   13.420   41.999   10.694   32.914   12.648 9.085758 16.56296 
1 1 1    4    3   44 o  108.841   6.6310  139.505   16.466  138.130   22.004  141.253   24.824  107.089   9.0478  107.620   10.183 -0.5311203 13.62188 
1 1 1    4    3   45 o   58.233   7.9227   41.079   10.302   36.427   13.241   48.215   16.400   53.436   11.170   61.190   12.120 -7.753994 16.48195 
1 1 1    4    3   46 o   65.851   12.276   56.384   17.850   0.0000   0.0000   56.384   17.850  ?   ?    65.851   12.276 0.000000 12.27564 
1 1 1    4    3   47 o   84.109   11.397   90.734   21.411   0.0000   0.0000   90.734   21.411  ?   ?    84.109   11.397 0.000000 11.39725 
1 1 1    4    3   48 f  107.650   6.8768  139.381   16.882  134.863   22.392  145.332   25.697  103.696   9.5260  106.541   10.664 -2.844963 14.29946 
1 1 1    4    3   49 o   53.471   8.8662   36.204   10.488   42.118   13.044   25.390   17.638   56.814   10.398   42.332   14.779 14.48218 18.07059 
1 1 1    4    4    0 o  1052.52   24.199 12753.39  583.871 12539.42  826.014 12967.05  825.424  1040.70   34.671  1058.50   34.061 -17.79895 48.60251 
1 1 1    4    4    1 f  725.186   17.130  6041.15  284.778  5973.45  403.013  6108.65  402.461  719.885   24.456  728.047   24.147 -8.161255 34.36847 
1 1 1    4    4    2 o  1126.08   25.827 14607.21  666.724 14304.88  942.927 14909.50  942.851  1110.86   37.079  1134.38   36.303 -23.51965 51.89219 
1 1 1    4    4    3 o  146.411   6.6220  246.289   22.168  263.778   31.479  229.081   31.224  151.379   9.1132  140.987   9.7203 10.39209 13.32423 
1 1 1    4    4    4 o  533.292   13.232  3264.10  161.766  3274.67  228.859  3253.55  228.684  533.479   18.742  531.749   18.789 1.730469 26.53904 
1 1 1    4    4    5 o  1366.60   31.202 21561.56  977.503 21463.08  1382.12 21660.12  1382.68  1357.78   44.464  1364.09   44.275 -6.313965 62.74749 
1 1 1    4    4    6 o  442.546   11.483  2248.54  116.393  2212.78  164.682  2284.23  164.528  438.633   16.406  445.692   16.130 -7.059204 23.00723 
1 1 1    4    4    7 o  1502.46   48.953 26369.15  1683.86 26369.15  1683.86   0.0000   0.0000  1502.46   48.953  ?   ?  0.000000 48.95350 
1 1 1    4    4    8 o  1704.91   38.826 33727.48  1517.48 33333.72  2145.29 34121.80  2146.80  1683.30   55.670  1703.59   55.042 -20.29089 78.28664 
1 1 1    4    4    9 o  1211.68   27.701 16945.81  769.463 16646.88  1087.19 17245.84  1089.18  1195.95   39.710  1217.59   39.072 -21.64087 55.70869 
1 1 1    4    4   10 o  452.679   11.420  2353.55  118.418  2220.03  166.179  2491.29  168.788  439.151   16.536  465.321   15.846 -26.17020 22.90306 
1 1 1    4    4   11 o  713.181   23.785  5878.44  388.326  5878.44  388.326   0.0000   0.0000  713.181   23.785  ?   ?  0.000000 23.78512 
1 1 1    4    4   12 o  375.427   9.8527  1618.94   84.724  1604.31  118.225  1634.38  121.477  373.347   13.837  376.806   14.088 -3.458405 19.74674 
1 1 1    4    4   13 o  738.153   24.700  6307.74  417.384   0.0000   0.0000  6307.74  417.384  ?   ?   738.153   24.700 0.000000 24.70034 
1 1 1    4    4   14 o  666.350   15.726  5105.69  240.226  5137.04  338.193  5073.76  341.290  666.992   22.149  662.790   22.495 4.201904 31.56853 
1 1 1    4    4   15 o  531.419   18.167  3251.81  220.992  3251.81  220.992   0.0000   0.0000  531.419   18.167  ?   ?  0.000000 18.16684 
1 1 1    4    4   16 o  130.900   8.0870  197.258   24.149  197.258   24.149   0.0000   0.0000  130.900   8.0870  ?   ?  0.000000 8.086966 
1 1 1    4    4   17 o  1233.81   28.013 17544.09  792.332 17066.30  1119.61 18023.46  1121.45  1212.71   40.329  1246.68   39.289 -33.96497 56.30276 
1 1 1    4    4   18 o  770.088   17.884  6811.98  315.728  6764.08  445.715  6860.23  447.303  766.131   25.413  771.578   25.323 -5.446777 35.87572 
1 1 1    4    4   19 o  622.024   14.732  4441.61  210.066  4372.58  296.427  4511.26  297.732  616.334   21.011  626.072   20.773 -9.737915 29.54609 
1 1 1    4    4   20 o  379.548   9.8473  1653.55   85.609  1673.40  120.557  1633.36  121.587  381.561   13.805  376.940   14.096 4.620789 19.72995 
1 1 1    4    4   21 o  710.617   23.663  5822.81  384.948   0.0000   0.0000  5822.81  384.948  ?   ?   710.617   23.663 0.000000 23.66318 
1 1 1    4    4   22 o  243.353   10.566  680.866   58.803   0.0000   0.0000  680.866   58.803  ?   ?   243.353   10.566 0.000000 10.56575 
1 1 1    4    4   23 o  1311.87   30.010 19953.38  902.509 20594.47  1275.87 19311.33  1276.81  1324.91   42.060  1281.90   43.512 43.01343 60.51714 
1 1 1    4    4   24 o  924.528   21.347  9871.50  452.440  9921.61  639.316  9821.22  640.378  922.910   30.258  918.122   30.468 4.787659 42.93999 
1 1 1    4    4   25 o  308.769   8.5256  1095.33   60.290  1012.37   84.784  1180.19   85.749  296.431   12.505  320.196   11.702 -23.76450 17.12575 
1 1 1    4    4   26 o  327.925   8.9088  1236.14   66.910  1268.21   94.122  1203.37   95.135  331.713   12.399  323.039   12.872 8.673431 17.87286 
1 1 1    4    4   27 o  632.326   15.048  4617.22  218.136  4551.02  307.852  4683.97  309.134  625.011   21.518  634.191   21.293 -9.179871 30.27265 
1 1 1    4    4   28 o  269.269   7.8925  833.817   48.667  860.565   68.291  806.215   69.372  273.151   10.928  264.284   11.478 8.866394 15.84790 
1 1 1    4    4   29 o  132.199   8.3729  201.753   25.244  201.753   25.244   0.0000   0.0000  132.199   8.3729  ?   ?  0.000000 8.372873 
1 1 1    4    4   30 o  221.470   10.031  566.294   50.797  566.294   50.797   0.0000   0.0000  221.470   10.031  ?   ?  0.000000 10.03121 
1 1 1    4    4   31 o  291.616   8.2960  979.657   55.404  949.741   77.672  1010.65   79.051  286.375   11.857  295.470   11.694 -9.095123 16.65320 
1 1 1    4    4   32 o  218.890   10.258  554.468   51.331   0.0000   0.0000  554.468   51.331  ?   ?   218.890   10.258 0.000000 10.25815 
1 1 1    4    4   33 o  375.815   9.8982  1632.57   85.202  1637.62  119.660  1627.39  121.345  374.853   13.949  373.569   14.195 1.283936 19.90189 
1 1 1    4    4   34 o  430.080   10.997  2143.91  108.338  2155.98  152.329  2131.55  154.112  428.946   15.517  426.338   15.796 2.607941 22.14187 
1 1 1    4    4   35 o  459.913   16.759  2493.96  176.398   0.0000   0.0000  2493.96  176.398  ?   ?   459.913   16.759 0.000000 16.75889 
1 1 1    4    4   36 o  154.626   9.2647  277.660   32.690   0.0000   0.0000  277.660   32.690  ?   ?   154.626   9.2647 0.000000 9.264718 
1 1 1    4    4   37 o  154.520   6.4063  275.575   22.644  289.865   31.350  259.989   32.741  158.034   8.6868  149.432   9.6086 8.602371 12.95327 
1 1 1    4    4   38 o   73.498   6.1851   62.720   10.325   52.311   14.223   74.317   15.012   66.421   9.6204   79.668   8.3433 -13.24764 12.73433 
1 1 1    4    4   39 o   85.251   6.6131   84.512   12.823   74.594   16.752   98.545   19.928   79.465   9.3761   91.407   9.6558 -11.94186 13.45903 
1 1 1    4    4   40 o  102.956   6.4089  123.219   15.051  111.852   19.692  139.188   23.341   97.428   8.9156  108.588   9.4712 -11.15959 13.00740 
1 1 1    4    4   41 o  153.516   6.6701  274.377   23.418  256.241   31.830  295.778   34.576  147.185   9.4840  158.122   9.5836 -10.93697 13.48307 
1 1 1    4    4   42 o   65.268   7.3231   50.414   10.768   45.000   14.031   58.173   16.797   60.635   10.473   68.924   11.000 -8.288944 15.18827 
1 1 1    4    4   43 o  120.627   8.9556  173.753   24.588  173.753   24.588   0.0000   0.0000  120.627   8.9556  ?   ?  0.000000 8.955648 
1 1 1    4    4   44 o   45.798   11.092   26.610   11.521   26.610   11.521   0.0000   0.0000   45.798   11.092  ?   ?  0.000000 11.09217 
1 1 1    4    4   45 o  110.835   6.7263  145.443   17.010  132.914   22.820  161.109   25.518  104.192   9.6640  114.679   9.8001 -10.48727 13.76353 
1 1 1    4    4   46 o  133.100   6.8384  210.479   20.796  179.567   27.678  250.551   31.513  120.417   10.120  142.782   9.6851 -22.36490 14.00770 
1 1 1    4    4   47 o  100.046   10.810  126.778   24.399   0.0000   0.0000  126.778   24.399  ?   ?   100.046   10.810 0.000000 10.80959 
1 1 1    4    4   48 o   29.093   12.016   6.1213   13.012   0.0000   0.0000   6.1213   13.012  ?   ?    29.093   12.016 0.000000 12.01569 
1 1 1    4    4   49 o   22.391   8.9269   3.9167   6.8931   21.396   8.3406 -33.7477   12.243   40.750   9.1525   15.464   7.7710 25.28632 12.00656 
1 1 1    4    5    0 o  616.387   14.779  4362.03  208.828  4571.46  296.063  4154.67  294.598  630.200   20.520  600.636   21.430 29.56317 29.67018 
1 1 1    4    5    1 o  610.683   14.727  4281.62  206.168  4129.39  291.923  4433.12  291.210  598.822   21.299  620.585   20.498 -21.76282 29.56024 
1 1 1    4    5    2 o  663.424   15.817  5054.36  240.561  5199.07  340.498  4910.14  339.911  671.891   22.137  652.846   22.747 19.04443 31.74020 
1 1 1    4    5    3 o  907.746   21.042  9476.23  437.885  9861.21  619.427  9091.65  619.098  924.120   29.276  887.013   30.491 37.10657 42.27060 
1 1 1    4    5    4 o  814.410   19.053  7623.09  355.710  7779.46  503.412  7467.18  502.688  821.209   26.776  804.439   27.298 16.76984 38.23840 
1 1 1    4    5    5 f  563.188   13.834  3640.79  178.612  3686.87  252.724  3594.80  252.466  566.010   19.506  558.863   19.737 7.146667 27.74964 
1 1 1    4    5    6 o  1476.96   33.679 25216.73  1140.32 25295.90  1612.53 25137.53  1612.78  1472.23   47.842  1467.52   48.004 4.709229 67.77361 
1 1 1    4    5    7 o  1190.78   27.313 16349.95  745.580 16461.64  1054.36 16238.24  1054.46  1190.69   38.678  1182.46   38.953 8.223145 54.89382 
1 1 1    4    5    8 o  605.146   14.687  4205.38  203.754  4235.65  287.291  4174.74  289.020  606.411   20.696  601.990   20.975 4.420898 29.46677 
1 1 1    4    5    9 o  2033.21   46.379 48390.47  2161.75 45633.47  3055.92 51152.04  3058.45  1949.63   68.480  2069.48   64.546 -119.8500 94.10508 
1 1 1    4    5   10 o  376.925   14.175  1634.55  122.265  1634.55  122.265   0.0000   0.0000  376.925   14.175  ?   ?  0.000000 14.17502 
1 1 1    4    5   11 o  261.749   7.9242  786.711   47.494  732.295   65.753  846.072   68.676  252.276   11.399  271.231   11.068 -18.95531 15.88847 
1 1 1    4    5   12 o   67.617   8.5147   53.290   12.906   0.0000   0.0000   53.290   12.906  ?   ?    67.617   8.5147 0.000000 8.514661 
1 1 1    4    5   13 o  385.642   10.052  1708.27   88.792  1696.45  123.638  1720.87  127.597  383.915   14.072  386.632   14.421 -2.716949 20.14929 
1 1 1    4    5   14 o  637.180   15.099  4666.51  220.551  4624.71  309.876  4709.42  313.978  633.089   21.382  638.850   21.469 -5.760803 30.30049 
1 1 1    4    5   15 o  386.719   10.067  1717.01   89.170  1799.74  124.497  1629.86  127.778  395.657   13.747  376.401   14.837 19.25681 20.22678 
1 1 1    4    5   16 o  222.668   9.8391  569.841   50.100  569.841   50.100   0.0000   0.0000  222.668   9.8391  ?   ?  0.000000 9.839106 
1 1 1    4    5   17 o  426.987   15.157  2095.65  148.129  2095.65  148.129   0.0000   0.0000  426.987   15.157  ?   ?  0.000000 15.15706 
1 1 1    4    5   18 o  799.005   18.502  7334.33  338.896  7220.05  478.147  7449.70  480.402  791.387   26.393  803.938   26.101 -12.55151 37.11922 
1 1 1    4    5   19 o  880.079   20.298  8904.16  409.510  8969.88  578.233  8838.03  580.040  881.578   28.650  875.003   28.957 6.574585 40.73439 
1 1 1    4    5   20 o  425.453   10.737  2078.00  104.633  2024.44  147.255  2132.61  148.704  419.590   15.335  430.690   15.084 -11.10013 21.51034 
1 1 1    4    5   21 o  787.016   18.285  7121.31  329.900  7110.46  465.861  7132.23  467.241  784.791   25.930  785.985   25.967 -1.193726 36.69670 
1 1 1    4    5   22 o  240.786   10.568  666.644   58.192   0.0000   0.0000  666.644   58.192  ?   ?   240.786   10.568 0.000000 10.56788 
1 1 1    4    5   23 o  646.580   21.804  4828.30  322.721   0.0000   0.0000  4828.30  322.721  ?   ?   646.580   21.804 0.000000 21.80355 
1 1 1    4    5   24 o  716.627   16.809  5916.03  276.151  5891.88  389.809  5940.36  391.269  712.965   23.883  715.898   23.874 -2.933716 33.76995 
1 1 1    4    5   25 o  320.020   8.7367  1176.79   64.035  1098.40   89.946  1257.37   91.186  308.731   12.736  330.440   12.058 -21.70929 17.53843 
1 1 1    4    5   26 o  852.875   19.865  8430.79  388.403  8466.95  548.537  8394.42  550.036  849.510   28.206  845.718   28.411 3.792114 40.03438 
1 1 1    4    5   27 o  830.813   19.444  8014.14  370.333  8207.10  522.975  7820.06  524.488  835.141   27.353  814.585   28.129 20.55652 39.23558 
1 1 1    4    5   28 o  517.021   12.671  3083.92  150.188  3157.72  211.662  3009.10  213.141  521.265   17.739  508.608   18.310 12.65689 25.49355 
1 1 1    4    5   29 o   38.551   6.6942   17.561   5.7015   14.212   7.6939   21.641   8.4913   34.591   9.4408   42.576   8.9827 -7.985104 13.03137 
1 1 1    4    5   30 o  502.848   12.365  2922.18  142.534  2797.65  200.732  3048.83  202.427  489.510   17.918  511.357   17.293 -21.84747 24.90181 
1 1 1    4    5   31 f  218.956   9.9702  554.084   49.914  554.084   49.914   0.0000   0.0000  218.956   9.9702  ?   ?  0.000000 9.970241 
1 1 1    4    5   32 o   45.516   9.0798   24.725   9.1419   24.725   9.1419   0.0000   0.0000   45.516   9.0798  ?   ?  0.000000 9.079836 
1 1 1    4    5   33 o  272.733   11.260  862.744   70.251  862.744   70.251   0.0000   0.0000  272.733   11.260  ?   ?  0.000000 11.26031 
1 1 1    4    5   34 o  372.961   9.8464  1609.15   84.112  1555.06  117.895  1665.22  120.039  364.871   14.121  377.707   13.887 -12.83594 19.80563 
1 1 1    4    5   35 o  121.060   8.9233  170.209   24.590   0.0000   0.0000  170.209   24.590  ?   ?   121.060   8.9233 0.000000 8.923345 
1 1 1    4    5   36 o   47.921   10.191   27.624   10.850   0.0000   0.0000   27.624   10.850  ?   ?    47.921   10.191 0.000000 10.19076 
1 1 1    4    5   37 o  183.927   9.8441  393.786   41.356   0.0000   0.0000  393.786   41.356  ?   ?   183.927   9.8441 0.000000 9.844072 
1 1 1    4    5   38 o   50.445   7.6698   30.095   8.5907   36.817   10.305   14.777   15.555   55.776   8.3126   38.323   13.828 17.45230 16.13461 
1 1 1    4    5   39 o   93.767   6.4335  102.098   13.745   94.695   17.947  112.600   21.378   89.765   8.8358   97.734   9.6680 -7.968201 13.09743 
1 1 1    4    5   40 o  146.337   9.0451  251.623   30.195  251.623   30.195   0.0000   0.0000  146.337   9.0451  ?   ?  0.000000 9.045061 
1 1 1    4    5   41 o   68.287   7.0842   54.864   10.929   57.223   14.241   51.485   17.047   69.162   9.2108   64.652   11.941 4.510056 15.08102 
1 1 1    4    5   42 o  110.508   6.5870  142.835   16.612  142.175   22.428  143.638   24.724  109.302   9.0315  109.435   9.9642 -0.1329651 13.44812 
1 1 1    4    5   43 o   56.369   7.7764   38.089   9.7815   35.696   12.625   41.683   15.471   53.574   10.655   57.425   12.133 -3.850914 16.14715 
1 1 1    4    5   44 o  214.648   10.618  562.769   52.086  562.769   52.086   0.0000   0.0000  214.648   10.618  ?   ?  0.000000 10.61809 
1 1 1    4    5   45 o  198.629   10.363  485.307   47.023  485.307   47.023   0.0000   0.0000  198.629   10.363  ?   ?  0.000000 10.36269 
1 1 1    4    5   46 o   57.680   8.1368   40.634   10.460   44.090   13.147   34.670   17.270   59.233   10.040   50.454   14.287 8.779175 17.46185 
1 1 1    4    5   47 o   16.357   7.5961  -5.3254   6.8415 -13.8826   8.5757   9.6560   11.347   15.566   7.5686   30.578   11.660 -15.01117 13.90135 
1 1 1    4    5   48 o   54.408   8.6468   37.092   10.425   37.253   13.059   36.808   17.308   53.165   11.075   50.830   14.271 2.334961 18.06430 
1 1 1    4    5   49 o   33.489   12.877   12.808   13.914   0.0000   0.0000   12.808   13.914  ?   ?    33.489   12.877 0.000000 12.87656 
1 1 1    4    6    0 o  107.110   8.6520  132.433   21.064  132.433   21.064   0.0000   0.0000  107.110   8.6520  ?   ?  0.000000 8.651954 
1 1 1    4    6    1 o  372.432   9.9161  1592.19   84.586  1784.83  120.394  1404.41  118.867  394.115   13.345  349.428   14.873 44.68732 19.98215 
1 1 1    4    6    2 o  508.107   12.634  2962.80  147.168  2826.19  208.724  3097.86  207.534  495.582   18.404  518.983   17.469 -23.40146 25.37435 
1 1 1    4    6    3 o  926.924   21.465  9882.39  456.117  9688.01  645.398 10076.34  644.695  915.585   30.793  933.930   30.152 -18.34564 43.09653 
1 1 1    4    6    4 o  1073.33   24.664 13265.25  606.869 13222.37  858.563 13308.07  857.923  1068.55   35.097  1072.05   34.955 -3.504639 49.53451 
1 1 1    4    6    5 o  817.553   19.127  7682.73  358.473  7766.13  507.343  7599.57  506.573  820.404   27.013  811.498   27.269 8.906067 38.38352 
1 1 1    4    6    6 o  489.682   12.369  2753.65  138.734  2825.59  196.554  2682.23  195.848  495.601   17.327  482.807   17.725 12.79346 24.78688 
1 1 1    4    6    7 o  667.123   15.986  5112.58  244.487  5191.90  345.768  5033.27  345.745  671.180   22.504  660.779   22.859 10.40167 32.07745 
1 1 1    4    6    8 f  1301.34   29.801 19576.44  889.043 19009.31  1257.05 20144.01  1257.54  1275.82   43.041  1314.08   41.798 -38.25549 59.99681 
1 1 1    4    6    9 o  177.809   9.8161  363.877   39.857  363.877   39.857   0.0000   0.0000  177.809   9.8161  ?   ?  0.000000 9.816145 
1 1 1    4    6   10 o  693.386   23.606  5557.37  374.689   0.0000   0.0000  5557.37  374.689  ?   ?   693.386   23.606 0.000000 23.60644 
1 1 1    4    6   11 o  262.707   11.687  794.203   70.206   0.0000   0.0000  794.203   70.206  ?   ?   262.707   11.687 0.000000 11.68665 
1 1 1    4    6   12 o  208.959   7.1897  501.457   34.389  544.386   47.057  452.250   50.380  217.583   9.4567  198.143   11.136 19.44038 14.60970 
1 1 1    4    6   13 o  981.502   22.573 11116.61  507.910 10963.55  715.623 11271.98  720.992  970.850   32.198  984.519   31.988 -13.66870 45.38675 
1 1 1    4    6   14 o  121.864   5.8860  170.686   16.395  168.150   21.981  173.864   24.613  120.815   7.9813  122.794   8.8019 -1.979431 11.88169 
1 1 1    4    6   15 o  1250.15   28.469 18039.79  815.897 17924.23  1151.28 18156.38  1156.45  1241.08   40.519  1249.14   40.438 -8.056763 57.24552 
1 1 1    4    6   16 o  475.083   11.714  2589.63  127.579  2513.45  178.480  2669.23  182.433  467.510   16.680  481.810   16.541 -14.30035 23.49129 
1 1 1    4    6   17 o  730.051   24.135  6139.39  403.366  6139.39  403.366   0.0000   0.0000  730.051   24.135  ?   ?  0.000000 24.13484 
1 1 1    4    6   18 o  491.355   17.006  2776.10  191.267  2776.10  191.267   0.0000   0.0000  491.355   17.006  ?   ?  0.000000 17.00592 
1 1 1    4    6   19 o  879.770   28.792  8935.58  579.903  8935.58  579.903   0.0000   0.0000  879.770   28.792  ?   ?  0.000000 28.79202 
1 1 1    4    6   20 o  379.112   9.8877  1649.87   85.860  1686.45  120.451  1612.08  122.421  383.032   13.740  374.437   14.288 8.595062 19.82252 
1 1 1    4    6   21 o  905.178   20.897  9431.11  433.626  9614.33  612.290  9246.74  614.195  911.614   29.337  893.805   30.018 17.80939 41.97290 
1 1 1    4    6   22 o  306.548   8.4991  1078.85   59.670  1012.01   83.601  1148.27   85.193  296.622   12.321  316.038   11.779 -19.41641 17.04608 
1 1 1    4    6   23 o  953.638   22.009 10498.19  481.145 10681.76  679.469 10313.57  681.418  958.149   30.975  941.176   31.627 16.97308 44.26870 
1 1 1    4    6   24 o  264.611   11.191  805.928   67.732   0.0000   0.0000  805.928   67.732  ?   ?   264.611   11.191 0.000000 11.19093 
1 1 1    4    6   25 o  436.769   15.730  2202.57  157.243   0.0000   0.0000  2202.57  157.243  ?   ?   436.769   15.730 0.000000 15.73004 
1 1 1    4    6   26 o  236.121   7.3200  640.694   39.575  580.122   55.253  704.502   56.710  224.325   10.776  247.344   10.022 -23.01961 14.71606 
1 1 1    4    6   27 o  590.128   14.229  4020.67  192.492  4190.49  271.308  3848.53  273.150  600.156   19.747  574.668   20.768 25.48767 28.65740 
1 1 1    4    6   28 o  386.032   10.110  1716.62   89.393  1884.22  125.590  1544.51  127.269  403.655   13.591  364.991   15.244 38.66400 20.42315 
1 1 1    4    6   29 o  344.395   9.2687  1366.11   73.111  1367.88  102.528  1364.28  104.282  343.809   13.032  343.294   13.276 0.5147705 18.60333 
1 1 1    4    6   30 o  229.873   7.3063  608.105   38.453  637.373   53.632  577.143   55.163  234.946   9.9804  223.406   10.803 11.54030 14.70749 
1 1 1    4    6   31 o   97.842   5.8233  110.356   13.002  113.193   17.909  107.193   18.909   98.854   7.9701   96.085   8.6777 2.768959 11.78241 
1 1 1    4    6   32 o  127.088   8.3201  186.864   24.107  186.864   24.107   0.0000   0.0000  127.088   8.3201  ?   ?  0.000000 8.320125 
1 1 1    4    6   33 o  430.067   15.592  2165.15  153.473  2165.15  153.473   0.0000   0.0000  430.067   15.592  ?   ?  0.000000 15.59248 
1 1 1    4    6   34 o  401.121   15.057  1884.32  138.214   0.0000   0.0000  1884.32  138.214  ?   ?   401.121   15.057 0.000000 15.05739 
1 1 1    4    6   35 o  178.255   6.6414  366.354   27.092  364.259   37.405  368.666   39.292  177.261   9.2368  178.241   9.6520 -0.9799957 13.35963 
1 1 1    4    6   36 o  155.402   8.9040  280.259   31.588  280.259   31.588   0.0000   0.0000  155.402   8.9040  ?   ?  0.000000 8.904005 
1 1 1    4    6   37 o  241.524   11.258  681.710   62.161   0.0000   0.0000  681.710   62.161  ?   ?   241.524   11.258 0.000000 11.25774 
1 1 1    4    6   38 o  152.576   9.8206  272.237   34.167   0.0000   0.0000  272.237   34.167  ?   ?   152.576   9.8206 0.000000 9.820584 
1 1 1    4    6   39 o   64.195   10.014   49.317   14.257   49.317   14.257   0.0000   0.0000   64.195   10.014  ?   ?  0.000000 10.01436 
1 1 1    4    6   40 o   27.497   9.4259   8.1873   7.1609   9.1780   8.8576   6.3181   12.167   29.622   10.463   30.042   11.898 -0.4202766 15.84389 
1 1 1    4    6   41 o  141.109   6.6595  232.109   21.482  243.587   29.224  218.617   31.684  143.624   8.9199  135.380   10.286 8.244049 13.61508 
1 1 1    4    6   42 o  101.832   6.6282  121.460   15.389  126.913   20.331  114.143   23.549  103.336   8.6620   97.027   10.768 6.308685 13.81985 
1 1 1    4    6   43 o  213.974   7.5027  539.637   36.746  481.450   50.314  606.151   53.794  198.894   11.079  223.871   10.511 -24.97673 15.27147 
1 1 1    4    6   44 o  211.141   7.5266  528.276   36.373  521.075   49.860  536.468   53.178  206.449   10.570  208.750   11.153 -2.300568 15.36611 
1 1 1    4    6   45 o   47.197   8.9148   27.641   9.2920   30.856   12.062   22.948   14.573   49.094   10.992   42.083   13.410 7.011509 17.33898 
1 1 1    4    6   46 o   47.245   11.065   28.849   11.772   28.849   11.772   0.0000   0.0000   47.245   11.065  ?   ?  0.000000 11.06483 
1 1 1    4    6   47 o   82.157   9.8575   84.728   18.195   84.728   18.195   0.0000   0.0000   82.157   9.8575  ?   ?  0.000000 9.857470 
1 1 1    4    6   48 f   16.840   7.6915  -3.5899   6.6152  -8.0552   8.1808   4.8451   11.244   16.986   8.0206   26.996   11.161 -10.00989 13.74440 
1 1 1    4    6   49 o   17.162   7.6950  -2.1051   6.2660  -2.1051   6.2660   0.0000   0.0000   17.162   7.6950  ?   ?  0.000000 7.694986 
1 1 1    4    7    0 o  304.293   12.366  1064.35   86.084  1064.35   86.084   0.0000   0.0000  304.293   12.366  ?   ?  0.000000 12.36628 
1 1 1    4    7    1 o  266.332   8.1066  814.214   49.437  814.214   49.437   0.0000   0.0000  266.332   8.1066  ?   ?  0.000000 8.106563 
1 1 1    4    7    2 o  371.574   9.9342  1584.89   84.545  1619.84  120.380  1550.87  118.766  375.381   14.013  367.282   14.132 8.099030 19.90200 
1 1 1    4    7    3 o  763.616   17.903  6700.45  313.396  6828.41  444.116  6573.53  442.306  769.524   25.209  754.941   25.594 14.58350 35.92447 
1 1 1    4    7    4 o  1788.03   40.774 37133.26  1671.32 35909.84  2364.07 38355.70  2363.13  1744.77   59.190  1804.97   57.183 -60.19727 82.30067 
1 1 1    4    7    5 o  1124.33   25.809 14570.10  665.216 14379.35  941.131 14760.54  940.385  1113.14   36.932  1128.01   36.414 -14.86621 51.86456 
1 1 1    4    7    6 o  1652.25   37.687 31684.07  1427.46 31812.14  2019.28 31556.13  2018.18  1644.36   53.639  1637.57   53.833 6.789307 75.99483 
1 1 1    4    7    7 o  1460.94   33.374 24727.71  1117.73 25014.44  1581.35 24441.43  1580.08  1460.85   47.282  1443.65   47.810 17.20361 67.24098 
1 1 1    4    7    8 f  469.259   17.014  2535.29  182.730  2535.29  182.730   0.0000   0.0000  469.259   17.014  ?   ?  0.000000 17.01443 
1 1 1    4    7    9 o  1520.46   50.241 27370.92  1748.77   0.0000   0.0000 27370.92  1748.77  ?   ?   1520.46   50.241 0.000000 50.24072 
1 1 1    4    7   10 o  1001.73   33.208 11696.46  761.535   0.0000   0.0000 11696.46  761.535  ?   ?   1001.73   33.208 0.000000 33.20797 
1 1 1    4    7   11 o  591.947   14.459  4029.06  196.203  4187.73  275.681  3866.20  279.301  602.300   19.994  578.456   21.097 23.84412 29.06643 
1 1 1    4    7   12 f  819.962   19.180  7746.83  360.538  7756.32  507.179  7737.13  512.620  817.917   27.086  816.790   27.416 1.127014 38.53968 
1 1 1    4    7   13 o  850.748   19.805  8335.57  386.265  8380.63  543.370  8289.53  549.198  850.618   27.903  845.831   28.364 4.786743 39.78780 
1 1 1    4    7   14 o  322.309   13.038  1194.63   96.138   0.0000   0.0000  1194.63   96.138  ?   ?   322.309   13.038 0.000000 13.03831 
1 1 1    4    7   15 f  103.233   5.6397  122.549   13.296   93.913   17.638  160.237   20.235   90.077   8.6477  117.970   7.5214 -27.89285 11.46097 
1 1 1    4    7   16 o  1143.07   26.094 15046.81  683.775 15032.96  964.134 15060.82  969.901  1139.28   36.964  1140.28   37.153 -0.9960938 52.40911 
1 1 1    4    7   17 o  766.899   17.743  6755.53  311.932  6459.68  438.687  7058.08  443.632  748.636   25.599  782.720   24.755 -34.08325 35.61074 
1 1 1    4    7   18 o  653.994   15.390  4910.68  230.740  4737.09  324.262  5088.73  328.408  641.389   22.086  664.864   21.575 -23.47491 30.87559 
1 1 1    4    7   19 o  467.580   16.346  2514.23  174.941  2514.23  174.941   0.0000   0.0000  467.580   16.346  ?   ?  0.000000 16.34572 
1 1 1    4    7   20 o  235.655   10.239  638.319   55.179  638.319   55.179   0.0000   0.0000  235.655   10.239  ?   ?  0.000000 10.23851 
1 1 1    4    7   21 o  173.999   6.4817  347.659   25.809  362.723   35.658  331.082   37.405  177.603   8.7852  169.599   9.6607 8.004379 13.05791 
1 1 1    4    7   22 o  439.244   11.038  2216.25  111.058  2148.72  155.828  2285.96  158.321  432.009   15.761  445.638   15.521 -13.62924 22.12035 
1 1 1    4    7   23 o  351.939   9.3469  1422.73   75.344  1351.92  105.419  1496.66  107.723  342.671   13.446  360.620   13.052 -17.94879 18.73886 
1 1 1    4    7   24 o  440.111   11.102  2227.31  111.925  2250.72  157.104  2203.19  159.495  441.745   15.538  436.977   15.948 4.768616 22.26613 
1 1 1    4    7   25 o  646.088   21.979  4850.27  325.068   0.0000   0.0000  4850.27  325.068  ?   ?   646.088   21.979 0.000000 21.97937 
1 1 1    4    7   26 f  666.103   22.663  5174.32  345.560   0.0000   0.0000  5174.32  345.560  ?   ?   666.103   22.663 0.000000 22.66297 
1 1 1    4    7   27 o  621.055   14.907  4458.14  212.230  4609.35  298.999  4304.61  301.291  628.717   20.774  607.093   21.684 21.62457 30.02861 
1 1 1    4    7   28 o  144.841   6.1190  241.287   20.272  216.700   28.038  268.217   29.343  136.965   8.9793  152.504   8.4260 -15.53827 12.31363 
1 1 1    4    7   29 o  244.425   7.5479  687.390   42.242  710.112   58.853  663.245   60.668  248.024   10.374  239.565   11.077 8.458954 15.17594 
1 1 1    4    7   30 o  251.783   7.7037  729.849   44.413  796.862   61.890  658.699   63.772  262.653   10.299  238.486   11.700 24.16692 15.58709 
1 1 1    4    7   31 o  145.166   8.5768  243.580   28.415  243.580   28.415   0.0000   0.0000  145.166   8.5768  ?   ?  0.000000 8.576773 
1 1 1    4    7   32 o  329.056   9.0224  1249.71   67.995  1205.71   94.946  1296.03   97.422  322.054   12.886  333.966   12.748 -11.91245 18.12661 
1 1 1    4    7   33 o  189.386   9.8907  415.593   42.792   0.0000   0.0000  415.593   42.792  ?   ?   189.386   9.8907 0.000000 9.890671 
1 1 1    4    7   34 o  385.687   14.354  1739.91  126.689  1739.91  126.689   0.0000   0.0000  385.687   14.354  ?   ?  0.000000 14.35371 
1 1 1    4    7   35 o  147.832   8.7365  253.371   29.476  253.371   29.476   0.0000   0.0000  147.832   8.7365  ?   ?  0.000000 8.736476 
1 1 1    4    7   36 o  261.251   7.9369  788.904   47.479  785.924   65.893  792.123   68.472  259.728   11.092  260.599   11.490 -0.8708801 15.97044 
1 1 1    4    7   37 o  168.879   9.1496  331.785   35.290  331.785   35.290   0.0000   0.0000  168.879   9.1496  ?   ?  0.000000 9.149619 
1 1 1    4    7   38 o  117.520   6.3451  159.891   17.031  155.971   22.629  165.012   25.864  115.586   8.6018  118.650   9.5907 -3.063805 12.88301 
1 1 1    4    7   41 o   94.457   9.0172  106.031   19.289  106.031   19.289   0.0000   0.0000   94.457   9.0172  ?   ?  0.000000 9.017151 
1 1 1    4    7   42 o   46.992   8.8612   26.921   9.1960   27.794   11.701   25.511   14.872   47.176   11.020   45.022   13.410 2.153625 17.35699 
1 1 1    4    7   43 o   95.886   6.8153  108.335   14.883  106.093   19.641  111.359   22.809   93.825   9.2518   95.434   10.605 -1.609406 14.07314 
1 1 1    4    7   44 o   39.373   9.6401   19.446   8.6302   26.827   10.879   6.9144   14.175   46.059   10.533   31.238   12.679 14.82121 16.48304 
1 1 1    4    7   45 o  113.267   6.8201  152.218   17.627  134.697   23.335  175.501   26.900  104.625   9.8447  119.466   9.9112 -14.84070 13.96967 
1 1 1    4    7   46 o   60.212   8.0635   44.230   10.851   47.328   13.974   39.526   17.221   61.206   10.326   53.972   13.850 7.234753 17.27579 
1 1 1    4    7   48 o   49.486   10.764   32.242   11.863   32.242   11.863   0.0000   0.0000   49.486   10.764  ?   ?  0.000000 10.76433 
1 1 1    4    8    0 o  259.696   11.309  775.352   67.164   0.0000   0.0000  775.352   67.164  ?   ?   259.696   11.309 0.000000 11.30875 
1 1 1    4    8    1 o  644.278   21.849  4782.62  322.240  4782.62  322.240   0.0000   0.0000  644.278   21.849  ?   ?  0.000000 21.84924 
1 1 1    4    8    2 o  639.978   15.296  4703.94  224.412  4703.94  224.412   0.0000   0.0000  639.978   15.296  ?   ?  0.000000 15.29611 
1 1 1    4    8    3 o  662.367   15.748  5039.57  239.117  5039.57  239.117   0.0000   0.0000  662.367   15.748  ?   ?  0.000000 15.74755 
1 1 1    4    8    4 o  1186.43   27.224 16240.72  740.445 15679.83  1048.18 16799.40  1046.11  1160.96   39.441  1202.37   38.000 -41.40759 54.76893 
1 1 1    4    8    5 o  996.138   23.019 11430.28  525.654 11047.89  744.241 11810.92  742.536  976.154   33.307  1009.74   32.119 -33.58282 46.27071 
1 1 1    4    8    6 o  1019.34   23.526 11976.46  549.758 11792.74  777.995 12159.68  776.956  1008.00   33.715  1023.79   33.148 -15.78986 47.28139 
1 1 1    4    8    7 o  529.982   18.718  3236.13  227.059  3236.13  227.059   0.0000   0.0000  529.982   18.718  ?   ?  0.000000 18.71806 
1 1 1    4    8    8 o  842.113   28.051  8218.85  540.763   0.0000   0.0000  8218.85  540.763  ?   ?   842.113   28.051 0.000000 28.05070 
1 1 1    4    8    9 o  727.959   17.272  6100.21  288.229  6395.83  407.916  5805.45  407.319  743.545   23.962  708.031   25.135 35.51385 34.72679 
1 1 1    4    8   10 o  897.451   29.915  9368.59  614.604   0.0000   0.0000  9368.59  614.604  ?   ?   897.451   29.915 0.000000 29.91528 
1 1 1    4    8   11 o  549.575   13.557  3471.25  170.800  3451.35  240.117  3491.63  243.003  546.935   19.181  550.099   19.299 -3.164307 27.20960 
1 1 1    4    8   12 o  1680.16   38.784 32981.51  1493.83 34392.68  2110.43 31564.53  2114.77  1699.66   54.233  1625.23   56.848 74.43115 78.56844 
1 1 1    4    8   13 o  204.753   7.1092  481.372   33.319  444.321   44.961  526.507   49.624  196.528   10.013  213.967   10.146 -17.43903 14.25436 
1 1 1    4    8   14 o  615.180   14.621  4345.75  206.189  4186.31  288.120  4513.12  295.201  602.862   20.879  626.018   20.598 -23.15656 29.32937 
1 1 1    4    8   15 o  904.882   29.899  9456.01  619.367   0.0000   0.0000  9456.01  619.367  ?   ?   904.882   29.899 0.000000 29.89877 
1 1 1    4    8   16 o  697.111   23.541  5597.22  375.661   0.0000   0.0000  5597.22  375.661  ?   ?   697.111   23.541 0.000000 23.54063 
1 1 1    4    8   17 o  671.436   15.693  5176.20  241.550  4891.47  338.651  5471.08  344.633  651.717   22.702  689.411   21.834 -37.69397 31.49727 
1 1 1    4    8   18 o  517.566   12.656  3074.07  150.158  3041.68  209.762  3108.11  215.048  514.229   17.821  519.794   18.075 -5.565186 25.38249 
1 1 1    4    8   19 o  618.713   14.721  4395.57  208.791  4317.06  292.915  4476.66  297.693  612.261   20.900  623.495   20.857 -11.23352 29.52641 
1 1 1    4    8   20 o  550.346   18.781  3487.19  236.607  3487.19  236.607   0.0000   0.0000  550.346   18.781  ?   ?  0.000000 18.78147 
1 1 1    4    8   21 o  492.171   17.084  2788.88  192.463  2788.88  192.463   0.0000   0.0000  492.171   17.084  ?   ?  0.000000 17.08407 
1 1 1    4    8   22 o  173.113   6.4743  344.179   25.648  322.789   35.164  368.495   37.492  167.463   9.1948  178.962   9.1692 -11.49884 12.98531 
1 1 1    4    8   23 o  561.225   13.513  3622.12  173.859  3513.88  244.255  3733.28  247.525  551.500   19.350  568.552   19.018 -17.05200 27.13092 
1 1 1    4    8   24 o  322.516   8.8336  1195.27   65.250  1132.16   90.924  1262.28   93.693  313.456   12.679  331.047   12.367 -17.59106 17.71222 
1 1 1    4    8   25 o  477.907   11.861  2628.26  129.944  2604.79  182.343  2652.49  185.229  474.541   16.788  478.843   16.900 -4.301300 23.82152 
1 1 1    4    8   26 o  517.440   18.213  3107.00  215.708   0.0000   0.0000  3107.00  215.708  ?   ?   517.440   18.213 0.000000 18.21318 
1 1 1    4    8   27 o  210.171   10.192  509.583   48.959   0.0000   0.0000  509.583   48.959  ?   ?   210.171   10.192 0.000000 10.19191 
1 1 1    4    8   28 o   55.540   5.7382   35.786   7.2009   21.869   9.8775   51.572   10.520   42.728   10.221   66.640   6.9903 -23.91132 12.38313 
1 1 1    4    8   29 o  216.276   7.1344  538.159   35.324  547.815   48.918  527.638   51.063  217.849   9.8204  213.691   10.455 4.158615 14.34426 
1 1 1    4    8   30 o  229.050   10.204  606.369   53.444  606.369   53.444   0.0000   0.0000  229.050   10.204  ?   ?  0.000000 10.20372 
1 1 1    4    8   31 o  138.672   6.1767  221.442   19.586  242.314   26.912  197.933   28.560  144.835   8.1380  130.641   9.6035 14.19412 12.58789 
1 1 1    4    8   32 o  102.928   8.6536  122.990   20.230   0.0000   0.0000  122.990   20.230  ?   ?   102.928   8.6536 0.000000 8.653620 
1 1 1    4    8   33 o   68.092   5.9214   53.703   9.1513   65.596   12.573   40.304   13.345   75.115   7.3973   58.177   10.388 16.93839 12.75249 
1 1 1    4    8   34 o  190.753   6.8264  419.458   29.803  386.363   41.034  456.409   43.359  182.495   9.8447  198.458   9.5584 -15.96246 13.72157 
1 1 1    4    8   35 f  106.038   8.2781  130.622   19.964  130.622   19.964   0.0000   0.0000  106.038   8.2781  ?   ?  0.000000 8.278093 
1 1 1    4    8   36 o  155.212   8.9099  279.733   31.570  279.733   31.570   0.0000   0.0000  155.212   8.9099  ?   ?  0.000000 8.909868 
1 1 1    4    8   37 o  132.120   6.4564  201.810   19.496  187.840   25.883  220.128   29.640  126.947   8.9515  137.342   9.4719 -10.39548 13.03252 
1 1 1    4    8   38 o  271.529   8.2479  856.678   51.281  816.862   70.904  900.349   74.256  263.294   11.777  276.466   11.743 -13.17245 16.63108 
1 1 1    4    8   39 o   65.331   7.3937   50.170   10.879   48.247   14.112   52.987   17.079   63.395   10.045   66.018   11.714 -2.622093 15.43120 
1 1 1    4    8   40 o  137.048   10.099  222.897   31.506   0.0000   0.0000  222.897   31.506  ?   ?   137.048   10.099 0.000000 10.09894 
1 1 1    4    8   41 o  114.410   10.197  156.798   26.464   0.0000   0.0000  156.798   26.464  ?   ?   114.410   10.197 0.000000 10.19668 
1 1 1    4    8   42 o   61.477   7.4654   44.965   10.306   53.198   13.566   33.729   15.847   66.374   9.1597   51.351   13.343 15.02333 16.18409 
1 1 1    4    8   43 f   40.999   9.3005   20.868   8.5398   21.556   10.819   19.730   13.910   41.324   11.160   40.014   13.131 1.309803 17.23254 
1 1 1    4    8   44 o   33.857   9.7163   14.274   7.9349   8.4495   10.103   23.651   12.820   29.301   11.042   42.821   12.369 -13.52030 16.58031 
1 1 1    4    8   45 f   22.489   8.7423   4.1649   6.4655  -1.7150   7.9100   16.002   11.223   19.919   8.8051   35.905   11.795 -15.98563 14.71933 
1 1 1    4    8   46 o   29.734   8.8338   10.957   6.4601   11.688   8.0778   9.6591   10.761   30.910   9.9969   30.366   11.406 0.5437450 15.16665 
1 1 1    4    8   47 o   61.894   7.5176   46.727   10.448   42.998   13.524   52.249   16.456   57.690   10.617   62.915   11.844 -5.225117 15.90584 
1 1 1    4    8   48 o   63.347   10.102   51.542   14.177   51.542   14.177   0.0000   0.0000   63.347   10.102  ?   ?  0.000000 10.10155 
1 1 1    4    9    0 o  1072.92   24.615 13273.23  605.427 13303.64  855.287 13242.69  857.122  1070.41   34.902  1067.89   35.060 2.519165 49.47017 
1 1 1    4    9    1 o  579.049   19.921  3862.50  264.045   0.0000   0.0000  3862.50  264.045  ?   ?   579.049   19.921 0.000000 19.92102 
1 1 1    4    9    3 o  773.153   18.093  6873.91  320.677  6873.91  320.677   0.0000   0.0000  773.153   18.093  ?   ?  0.000000 18.09269 
1 1 1    4    9    4 o  127.853   6.2201  187.883   18.176  187.883   18.176   0.0000   0.0000  127.853   6.2201  ?   ?  0.000000 6.220114 
1 1 1    4    9    5 o  258.085   7.9883  764.737   47.206  764.737   47.206   0.0000   0.0000  258.085   7.9883  ?   ?  0.000000 7.988329 
1 1 1    4    9    6 o  418.216   15.524  2013.32  148.573  2013.32  148.573   0.0000   0.0000  418.216   15.524  ?   ?  0.000000 15.52369 
1 1 1    4    9    7 o  634.716   15.311  4632.27  222.788  4301.14  316.009  4959.50  314.137  610.065   22.635  655.531   20.931 -45.46588 30.82911 
1 1 1    4    9    8 o  561.231   13.774  3620.40  177.217  3670.94  251.456  3570.52  249.797  564.024   19.477  556.220   19.621 7.804565 27.64651 
1 1 1    4    9    9 o  384.289   14.609  1700.74  128.462   0.0000   0.0000  1700.74  128.462  ?   ?   384.289   14.609 0.000000 14.60865 
1 1 1    4    9   10 o  907.352   21.149  9499.09  439.914  9615.99  622.592  9382.54  621.675  909.470   29.902  898.209   30.235 11.26013 42.52407 
1 1 1    4    9   11 o  526.016   13.082  3178.71  157.749  3213.98  222.566  3143.10  223.619  528.024   18.415  522.113   18.713 5.910645 26.25442 
1 1 1    4    9   12 o  200.347   7.2667  460.955   33.319  453.481   46.146  469.095   48.160  198.531   10.173  201.909   10.440 -3.377914 14.57714 
1 1 1    4    9   13 o  639.899   15.411  4703.60  226.067  4818.62  316.753  4584.19  322.745  646.679   21.396  630.582   22.362 16.09729 30.94887 
1 1 1    4    9   14 o  488.943   12.160  2743.31  136.301  2710.86  189.254  2778.28  196.465  485.483   17.031  491.447   17.466 -5.963989 24.39531 
1 1 1    4    9   15 o  449.862   11.223  2321.68  115.737  2183.91  159.639  2474.33  168.038  435.823   16.005  463.949   15.822 -28.12616 22.50607 
1 1 1    4    9   16 o  391.930   10.369  1763.21   93.078  1857.86  128.265  1657.92  135.279  402.095   13.936  379.690   15.575 22.40445 20.89947 
1 1 1    4    9   17 o  786.201   18.484  7102.21  333.143  7319.06  467.527  6878.54  474.827  796.813   25.628  772.218   26.863 24.59485 37.12726 
1 1 1    4    9   18 o  296.853   12.471  1013.08   84.679   0.0000   0.0000  1013.08   84.679  ?   ?   296.853   12.471 0.000000 12.47112 
1 1 1    4    9   19 o  450.459   11.449  2330.00  118.132  2411.87  164.408  2242.63  169.852  457.955   15.684  441.465   16.814 16.49045 22.99306 
1 1 1    4    9   20 o  873.950   20.480  8792.34  410.314  9285.06  577.449  8289.86  583.136  895.971   28.149  845.989   30.116 49.98260 41.22302 
1 1 1    4    9   21 o  227.107   7.3443  592.207   38.187  604.498   52.174  578.028   56.040  229.293   9.9495  224.133   10.940 5.160492 14.78759 
1 1 1    4    9   22 o  392.798   14.272  1776.43  128.300  1776.43  128.300   0.0000   0.0000  392.798   14.272  ?   ?  0.000000 14.27186 
1 1 1    4    9   23 o  320.496   12.346  1182.70   90.536  1182.70   90.536   0.0000   0.0000  320.496   12.346  ?   ?  0.000000 12.34560 
1 1 1    4    9   24 o  445.347   11.219  2281.95  114.450  2211.11  159.943  2356.27  163.841  437.528   15.973  451.706   15.847 -14.17853 22.50022 
1 1 1    4    9   25 o  739.858   17.460  6332.59  296.137  6384.62  416.815  6279.56  420.814  739.143   24.633  732.769   25.088 6.374573 35.15971 
1 1 1    4    9   26 o  352.176   9.4025  1427.18   75.843  1331.45  105.555  1529.34  109.046  339.425   13.593  363.918   13.092 -24.49255 18.87259 
1 1 1    4    9   27 o  172.688   6.5293  342.918   25.801  333.338   35.352  353.837   37.743  169.995   9.1046  175.119   9.4364 -5.123672 13.11262 
1 1 1    4    9   28 o  321.484   12.891  1195.96   94.809   0.0000   0.0000  1195.96   94.809  ?   ?   321.484   12.891 0.000000 12.89051 
1 1 1    4    9   30 o  185.994   6.7338  398.192   28.664  383.762   39.371  414.468   41.814  182.214   9.4578  189.348   9.6650 -7.134094 13.52262 
1 1 1    4    9   31 o  115.855   6.0344  154.673   15.972  166.709   21.779  140.666   23.493  120.063   7.9576  110.033   9.4038 10.03021 12.31887 
1 1 1    4    9   32 o  332.378   9.1939  1275.91   69.986  1307.36   97.433  1242.38  100.593  335.312   12.698  326.571   13.465 8.741364 18.50853 
1 1 1    4    9   33 o  114.705   6.0445  151.712   15.838  148.209   21.620  155.769   23.268  113.055   8.4021  115.850   8.8275 -2.795120 12.18686 
1 1 1    4    9   34 o   68.020   6.0850   53.647   9.3883   56.696   12.778   50.071   13.839   69.634   8.1592   65.128   9.5532 4.506256 12.56334 
1 1 1    4    9   35 o  228.720   7.4742  604.049   39.136  567.634   53.812  644.937   57.021  220.870   10.659  235.483   10.590 -14.61345 15.02555 
1 1 1    4    9   36 f   88.394   6.3685   90.496   12.818   90.646   16.658   90.278   20.071   88.144   8.3434   87.589   10.186 0.5548935 13.16661 
1 1 1    4    9   37 o   70.481   9.4515   58.733   14.887   58.733   14.887   0.0000   0.0000   70.481   9.4515  ?   ?  0.000000 9.451531 
1 1 1    4    9   38 o  184.974   9.7175  400.686   41.062  400.686   41.062   0.0000   0.0000  184.974   9.7175  ?   ?  0.000000 9.717468 
1 1 1    4    9   39 o  129.326   6.5926  194.335   19.481  196.902   26.341  191.237   28.943  129.457   8.9304  127.177   10.008 2.279938 13.41311 
1 1 1    4    9   40 o  105.928   6.5398  130.812   15.803  130.720   21.371  130.923   23.475  105.128   8.9529  104.861   9.8822 0.2667694 13.33462 
1 1 1    4    9   41 o  121.746   6.6164  173.200   18.397  164.849   24.936  183.174   27.252  117.668   9.3203  123.897   9.6714 -6.229042 13.43146 
1 1 1    4    9   42 o   91.833   10.250  102.303   21.211   0.0000   0.0000  102.303   21.211  ?   ?    91.833   10.250 0.000000 10.25015 
1 1 1    4    9   43 o   47.048   12.283   28.425   13.388   0.0000   0.0000   28.425   13.388  ?   ?    47.048   12.283 0.000000 12.28328 
1 1 1    4    9   44 o   26.377   8.9652   7.9140   6.4756   4.5612   8.0648   13.998   10.864   24.508   9.6928   34.218   11.612 -9.710114 15.12610 
1 1 1    4    9   45 o   53.602   7.7269   34.911   9.2209   30.124   11.883   42.155   14.619   48.436   10.959   57.224   11.543 -8.788120 15.91620 
1 1 1    4    9   46 o   37.432   9.0494   17.731   7.6789   12.684   9.6859   26.272   12.599   32.335   10.965   44.561   12.047 -12.22626 16.29010 
1 1 1    4    9   47 o   59.064   10.214   44.746   13.330   44.746   13.330   0.0000   0.0000   59.064   10.214  ?   ?  0.000000 10.21446 
1 1 1    4   10    0 o  227.336   7.3374  593.375   38.189  627.588   53.384  557.515   54.654  233.644   9.9899  220.124   10.864 13.51932 14.75907 
1 1 1    4   10    1 o  338.461   9.2250  1315.33   71.511  1313.70  100.273  1317.01  102.012  337.969   12.966  338.376   13.176 -0.4067383 18.48596 
1 1 1    4   10    2 o  805.424   26.785  7505.41  493.876   0.0000   0.0000  7505.41  493.876  ?   ?   805.424   26.785 0.000000 26.78542 
1 1 1    4   10    4 o  618.412   14.915  4395.67  211.449  4395.67  211.449   0.0000   0.0000  618.412   14.915  ?   ?  0.000000 14.91514 
1 1 1    4   10    5 o  130.194   6.1713  194.825   18.367  194.825   18.367   0.0000   0.0000  130.194   6.1713  ?   ?  0.000000 6.171289 
1 1 1    4   10    6 o  416.645   10.760  1994.44  102.684  1994.44  102.684   0.0000   0.0000  416.645   10.760  ?   ?  0.000000 10.75974 
1 1 1    4   10    7 o  367.991   10.016  1555.68   84.415  1555.68   84.415   0.0000   0.0000  367.991   10.016  ?   ?  0.000000 10.01580 
1 1 1    4   10    9 o  789.351   18.558  7178.36  335.810  7198.50  476.343  7158.45  473.483  787.979   26.407  785.810   26.321 2.168335 37.28436 
1 1 1    4   10   10 o  624.325   15.093  4481.38  216.010  4534.78  306.590  4428.74  304.392  626.722   21.371  619.321   21.472 7.400574 30.29455 
1 1 1    4   10   11 o  282.529   12.100  918.150   78.186   0.0000   0.0000  918.150   78.186  ?   ?   282.529   12.100 0.000000 12.09971 
1 1 1    4   10   12 o  391.473   10.440  1759.66   93.611  1651.84  131.833  1869.31  132.947  378.903   15.208  403.186   14.407 -24.28302 20.94877 
1 1 1    4   10   13 o  790.770   18.511  7187.05  335.575  7075.53  472.793  7300.26  476.377  783.081   26.375  795.476   26.159 -12.39496 37.14693 
1 1 1    4   10   14 o  688.386   16.317  5441.85  257.501  5439.42  360.759  5444.38  367.662  687.228   22.931  687.479   23.363 -0.2512817 32.73606 
1 1 1    4   10   15 o  714.334   17.262  5860.70  282.685  6359.57  395.340  5338.78  404.366  743.150   23.234  680.431   25.971 62.71857 34.84720 
1 1 1    4   10   16 o  908.842   30.112  9538.16  626.506   0.0000   0.0000  9538.16  626.506  ?   ?   908.842   30.112 0.000000 30.11189 
1 1 1    4   10   17 o  312.164   13.093  1120.36   93.489   0.0000   0.0000  1120.36   93.489  ?   ?   312.164   13.093 0.000000 13.09316 
1 1 1    4   10   18 o  441.716   11.219  2240.22  113.517  2215.22  157.149  2267.50  164.156  438.892   15.644  443.999   16.155 -5.107025 22.48802 
1 1 1    4   10   19 o  1696.15   38.520 33443.47  1497.78 32879.78  2114.48 34011.13  2121.90  1668.59   55.355  1697.76   54.590 -29.17554 77.74484 
1 1 1    4   10   20 o  551.695   13.459  3495.85  170.216  3525.65  237.498  3464.39  244.080  553.197   18.755  548.259   19.451 4.938110 27.01980 
1 1 1    4   10   21 o  384.675   10.051  1699.65   88.555  1628.57  122.489  1777.48  128.175  376.142   14.231  392.983   14.251 -16.84122 20.13980 
1 1 1    4   10   22 o  172.647   6.6434  342.429   26.245  361.688   35.419  318.981   39.082  177.302   8.7411  166.346   10.299 10.95523 13.50834 
1 1 1    4   10   23 o  201.452   6.9688  466.230   32.135  447.250   43.665  488.657   47.463  197.089   9.6940  205.995   10.081 -8.906372 13.98594 
1 1 1    4   10   25 o  357.081   13.373  1472.16  109.274  1472.16  109.274   0.0000   0.0000  357.081   13.373  ?   ?  0.000000 13.37270 
1 1 1    4   10   26 o   50.544   5.9396   29.725   6.7510   29.282   9.0931   30.269   10.077   49.823   8.2498   50.554   9.0264 -0.7317810 12.22849 
1 1 1    4   10   27 o  236.844   7.5954  645.278   41.186  712.285   56.588  569.803   60.058  248.540   9.9520  221.959   11.846 26.58058 15.47155 
1 1 1    4   10   28 o  198.220   6.9596  452.017   31.576  456.983   43.193  446.315   46.277  198.996   9.4957  196.535   10.307 2.460739 14.01458 
1 1 1    4   10   30 o  269.513   11.794  842.008   72.695   0.0000   0.0000  842.008   72.695  ?   ?   269.513   11.794 0.000000 11.79445 
1 1 1    4   10   31 o  366.931   14.286  1569.38  119.938   0.0000   0.0000  1569.38  119.938  ?   ?   366.931   14.286 0.000000 14.28572 
1 1 1    4   10   32 o  278.065   11.484  897.475   73.044  897.475   73.044   0.0000   0.0000  278.065   11.484  ?   ?  0.000000 11.48353 
1 1 1    4   10   33 o  220.113   7.3761  558.734   37.167  572.282   51.083  543.494   54.177  222.195   10.055  216.294   10.962 5.901047 14.87492 
1 1 1    4   10   34 o  130.060   6.3100  195.144   18.757  159.981   25.163  239.117   28.139  117.230   9.4431  143.635   8.5850 -26.40524 12.76223 
1 1 1    4   10   35 o  195.796   7.0474  442.535   31.581  389.781   43.021  504.185   46.507  182.995   10.297  208.348   9.7643 -25.35378 14.19022 
1 1 1    4   10   36 o  158.746   6.7393  291.207   24.469  278.333   33.242  306.434   36.151  154.591   9.4247  162.140   9.7714 -7.548828 13.57589 
1 1 1    4   10   37 o   82.138   6.7196   78.439   12.542   75.997   16.810   81.506   18.838   80.320   9.3011   83.023   10.106 -2.702576 13.73456 
1 1 1    4   10   38 o   66.903   6.9631   52.385   10.523   46.486   14.073   59.868   15.850   62.226   10.220   70.846   10.040 -8.620445 14.32640 
1 1 1    4   10   39 o   58.323   10.317   41.209   13.290   41.209   13.290   0.0000   0.0000   58.323   10.317  ?   ?  0.000000 10.31710 
1 1 1    4   10   40 o   83.543   9.2167   83.163   17.358   83.163   17.358   0.0000   0.0000   83.543   9.2167  ?   ?  0.000000 9.216673 
1 1 1    4   10   41 o   92.206   6.8038   99.766   14.280  108.050   19.506   90.197   20.963   95.154   9.0512   86.116   10.860 9.038208 14.13728 
1 1 1    4   10   42 o  139.622   9.5321  234.016   30.327  234.016   30.327   0.0000   0.0000  139.622   9.5321  ?   ?  0.000000 9.532070 
1 1 1    4   10   43 o   51.490   7.7542   32.038   8.8691   33.799   11.311   29.227   14.291   52.171   9.8177   47.493   12.827 4.678051 16.15275 
1 1 1    4   10   44 o   71.527   11.376   64.724   18.030   0.0000   0.0000   64.724   18.030  ?   ?    71.527   11.376 0.000000 11.37636 
1 1 1    4   10   45 f   24.555   10.308   2.3171   9.8060   0.0000   0.0000   2.3171   9.8060  ?   ?    24.555   10.308 0.000000 10.30848 
1 1 1    4   11    0 o  1041.93   23.950 12547.67  572.073 12359.81  808.223 12736.28  809.846  1029.09   34.307  1044.90   33.853 -15.81616 48.19793 
1 1 1    4   11    1 o  393.681   10.229  1780.33   92.240  1729.27  129.596  1832.75  131.313  387.550   14.613  399.021   14.379 -11.47064 20.50113 
1 1 1    4   11    2 f  429.430   10.860  2118.70  106.825  1836.00  150.068  2409.10  152.098  399.109   16.437  457.526   14.520 -58.41647 21.93181 
1 1 1    4   11    3 o  325.707   12.910  1220.86   96.205   0.0000   0.0000  1220.86   96.205  ?   ?   325.707   12.910 0.000000 12.91022 
1 1 1    4   11    5 o  568.546   13.753  3715.87  179.256  3715.87  179.256   0.0000   0.0000  568.546   13.753  ?   ?  0.000000 13.75336 
1 1 1    4   11    6 o  538.906   13.159  3338.01  162.570  3338.01  162.570   0.0000   0.0000  538.906   13.159  ?   ?  0.000000 13.15916 
1 1 1    4   11    8 f  281.199   8.3579  908.081   53.818  908.081   53.818   0.0000   0.0000  281.199   8.3579  ?   ?  0.000000 8.357924 
1 1 1    4   11    9 o  316.959   9.1184  1153.74   66.187  1153.74   66.187   0.0000   0.0000  316.959   9.1184  ?   ?  0.000000 9.118419 
1 1 1    4   11   10 o   79.834   8.9999   74.047   16.184   74.047   16.184   0.0000   0.0000   79.834   8.9999  ?   ?  0.000000 8.999853 
1 1 1    4   11   11 o  700.500   23.771  5661.25  381.171  5661.25  381.171   0.0000   0.0000  700.500   23.771  ?   ?  0.000000 23.77073 
1 1 1    4   11   12 o  1181.61   38.582 16213.29  1043.69   0.0000   0.0000 16213.29  1043.69  ?   ?   1181.61   38.582 0.000000 38.58162 
1 1 1    4   11   13 o  553.058   19.336  3519.65  244.770   0.0000   0.0000  3519.65  244.770  ?   ?   553.058   19.336 0.000000 19.33561 
1 1 1    4   11   14 o  417.238   15.603  2001.53  148.978   0.0000   0.0000  2001.53  148.978  ?   ?   417.238   15.603 0.000000 15.60292 
1 1 1    4   11   15 o  487.591   17.580  2734.49  196.183   0.0000   0.0000  2734.49  196.183  ?   ?   487.591   17.580 0.000000 17.57994 
1 1 1    4   11   16 o  822.094   27.462  7798.54  516.830   0.0000   0.0000  7798.54  516.830  ?   ?   822.094   27.462 0.000000 27.46231 
1 1 1    4   11   17 o  245.815   7.8334  693.654   44.086  740.674   59.155  634.911   66.119  253.892   10.184  234.888   12.322 19.00375 15.98610 
1 1 1    4   11   18 o  495.738   17.171  2827.85  194.840  2827.85  194.840   0.0000   0.0000  495.738   17.171  ?   ?  0.000000 17.17052 
1 1 1    4   11   19 o  117.955   5.9542  159.944   16.048  121.604   20.906  214.956   25.042  102.565   8.9819  136.661   8.0285 -34.09633 12.04707 
1 1 1    4   11   20 o  210.792   7.0189  510.186   33.870  418.953   45.407  624.611   50.853  190.767   10.423  233.108   9.5362 -42.34087 14.12692 
1 1 1    4   11   21 o  759.776   17.551  6649.29  305.693  6172.68  428.685  7142.40  436.040  729.569   25.671  785.334   24.249 -55.76526 35.31338 
1 1 1    4   11   22 o   50.303   9.3809   29.994   10.420   0.0000   0.0000   29.994   10.420  ?   ?    50.303   9.3809 0.000000 9.380879 
1 1 1    4   11   23 o  101.253   9.1446  118.713   20.998   0.0000   0.0000  118.713   20.998  ?   ?   101.253   9.1446 0.000000 9.144555 
1 1 1    4   11   24 o  288.754   8.4226  958.582   55.694  952.405   76.314  965.621   81.465  287.435   11.605  289.324   12.311 -1.888336 16.91853 
1 1 1    4   11   25 o  319.052   12.383  1174.93   90.402  1174.93   90.402   0.0000   0.0000  319.052   12.383  ?   ?  0.000000 12.38345 
1 1 1    4   11   27 o  133.941   6.2261  206.455   19.065  199.805   25.640  214.678   28.513  131.527   8.5499  136.278   9.1802 -4.750946 12.54501 
1 1 1    4   11   28 o  301.805   12.022  1053.87   83.008  1053.87   83.008   0.0000   0.0000  301.805   12.022  ?   ?  0.000000 12.02173 
1 1 1    4   11   29 o  208.603   7.2613  501.031   34.671  552.954   47.294  440.706   50.978  218.827   9.4501  194.954   11.457 23.87267 14.85151 
1 1 1    4   11   30 o  350.460   13.960  1429.49  111.929   0.0000   0.0000  1429.49  111.929  ?   ?   350.460   13.960 0.000000 13.95966 
1 1 1    4   11   31 o  180.065   10.108  375.791   41.559   0.0000   0.0000  375.791   41.559  ?   ?   180.065   10.108 0.000000 10.10846 
1 1 1    4   11   32 o  132.617   9.4284  204.128   28.477   0.0000   0.0000  204.128   28.477  ?   ?   132.617   9.4284 0.000000 9.428381 
1 1 1    4   11   33 o  240.417   7.7179  666.968   42.482  635.990   58.286  702.072   62.047  233.985   10.896  245.822   11.038 -11.83749 15.51040 
1 1 1    4   11   34 o   40.606   7.4309   19.602   6.6623   20.855   8.3240   17.368   11.113   41.686   8.9762   38.486   11.622 3.199940 14.68494 
1 1 1    4   11   35 o   54.095   7.3546   34.371   8.8845   31.121   12.110   38.160   13.074   50.818   10.732   56.447   10.490 -5.628544 15.00717 
1 1 1    4   11   36 o   46.492   11.399   26.241   12.054   0.0000   0.0000   26.241   12.054  ?   ?    46.492   11.399 0.000000 11.39915 
1 1 1    4   11   37 o  131.867   6.6886  201.478   20.153  218.432   27.495  181.794   29.626  136.789   8.8150  124.255   10.499 12.53427 13.70887 
1 1 1    4   11   38 o   87.084   6.7665   88.375   13.402   91.577   18.319   84.686   19.660   88.056   9.2108   84.301   10.393 3.754723 13.88711 
1 1 1    4   11   39 o   80.682   6.7839   76.123   12.431   86.480   16.950   64.069   18.287   85.491   8.7732   72.647   11.351 12.84384 14.34662 
1 1 1    4   11   40 o  100.779   6.7009  118.765   15.393  106.186   21.061  133.190   22.554   94.160   9.9053  105.773   9.3991 -11.61237 13.65496 
1 1 1    4   11   41 o   76.316   7.7404   69.085   13.355   51.035   16.420  104.359   22.954   64.099   11.601   92.519   11.040 -28.42072 16.01483 
1 1 1    4   11   42 o   38.999   10.068   18.991   9.0620   10.183   10.656   42.007   17.225   31.237   11.420   57.002   13.408 -25.76574 17.61181 
1 1 1    4   11   43 o   70.880   8.3828   60.696   13.358   0.0000   0.0000   60.696   13.358  ?   ?    70.880   8.3828 0.000000 8.382847 
1 1 1    4   11   44 o   36.377   10.612   16.726   9.3947   0.0000   0.0000   16.726   9.3947  ?   ?    36.377   10.612 0.000000 10.61231 
1 1 1    4   11   45 o   72.174   15.039   71.311   24.074   0.0000   0.0000   71.311   24.074  ?   ?    72.174   15.039 0.000000 15.03885 
1 1 1    4   12    0 o  496.564   12.227  2833.16  139.189  2746.56  196.117  2921.06  197.576  487.978   17.560  503.331   17.148 -15.35339 24.54405 
1 1 1    4   12    1 o  431.505   11.019  2139.79  108.907  2346.37  153.262  1929.08  154.785  451.403   14.831  409.012   16.542 42.39075 22.21687 
1 1 1    4   12    2 o  203.906   6.9845  477.505   32.600  518.267   45.415  434.174   46.824  212.284   9.3552  194.165   10.559 18.11894 14.10746 
1 1 1    4   12    3 o  258.749   10.938  770.268   64.736  770.268   64.736   0.0000   0.0000  258.749   10.938  ?   ?  0.000000 10.93829 
1 1 1    4   12    4 o  552.566   19.194  3524.49  242.770   0.0000   0.0000  3524.49  242.770  ?   ?   552.566   19.194 0.000000 19.19426 
1 1 1    4   12    7 o  380.006   10.079  1658.70   87.723  1658.70   87.723   0.0000   0.0000  380.006   10.079  ?   ?  0.000000 10.07881 
1 1 1    4   12    8 o  664.867   15.980  5083.26  243.566  5083.26  243.566   0.0000   0.0000  664.867   15.980  ?   ?  0.000000 15.98020 
1 1 1    4   12    9 o  680.200   23.125  5340.23  360.063  5340.23  360.063   0.0000   0.0000  680.200   23.125  ?   ?  0.000000 23.12463 
1 1 1    4   12   10 o  899.567   20.623  9312.39  425.296  9312.39  425.296   0.0000   0.0000  899.567   20.623  ?   ?  0.000000 20.62331 
1 1 1    4   12   11 f  939.666   21.517 10158.76  463.505 10158.76  463.505   0.0000   0.0000  939.666   21.517  ?   ?  0.000000 21.51699 
1 1 1    4   12   12 o  357.838   14.089  1472.09  115.347  1472.09  115.347   0.0000   0.0000  357.838   14.089  ?   ?  0.000000 14.08871 
1 1 1    4   12   19 o  373.373   14.723  1604.54  125.772   0.0000   0.0000  1604.54  125.772  ?   ?   373.373   14.723 0.000000 14.72295 
1 1 1    4   12   20 o  727.794   24.767  6133.05  412.613   0.0000   0.0000  6133.05  412.613  ?   ?   727.794   24.767 0.000000 24.76673 
1 1 1    4   12   21 o  495.059   12.180  2816.96  138.225  2626.56  191.258  3025.15  199.993  477.017   17.520  512.068   17.061 -35.05106 24.45407 
1 1 1    4   12   22 o  427.799   15.333  2111.82  150.130  2111.82  150.130   0.0000   0.0000  427.799   15.333  ?   ?  0.000000 15.33309 
1 1 1    4   12   24 o  262.001   8.1231  789.309   48.730  834.602   66.332  736.204   71.825  269.104   10.774  252.479   12.448 16.62564 16.46300 
1 1 1    4   12   25 o   69.258   5.9079   55.454   9.2905   53.944   12.299   57.462   14.177   68.047   8.0397   70.120   9.0288 -2.073471 12.08952 
1 1 1    4   12   26 o  113.798   6.2029  149.128   16.121  171.170   21.514  120.907   24.343  121.796   7.7455  101.913   10.573 19.88251 13.10649 
1 1 1    4   12   27 o  288.972   11.750  965.355   77.673  965.355   77.673   0.0000   0.0000  288.972   11.750  ?   ?  0.000000 11.74954 
1 1 1    4   12   29 o  219.601   11.011  558.608   55.254   0.0000   0.0000  558.608   55.254  ?   ?   219.601   11.011 0.000000 11.01069 
1 1 1    4   12   30 o   98.761   6.1803  112.554   13.922  139.212   18.723   79.580   20.822  109.723   7.4882   82.174   11.357 27.54897 13.60320 
1 1 1    4   12   31 o  142.450   6.5578  233.905   21.358  266.338   28.941  195.118   31.649  151.773   8.3501  129.421   10.765 22.35207 13.62357 
1 1 1    4   12   32 o  181.514   7.0261  379.882   29.181  411.579   39.773  342.924   42.947  188.553   9.2294  171.705   10.968 16.84798 14.33444 
1 1 1    4   12   33 o  213.866   11.041  532.079   53.947   0.0000   0.0000  532.079   53.947  ?   ?   213.866   11.041 0.000000 11.04084 
1 1 1    4   12   34 o   91.731   9.8558   98.600   20.401   0.0000   0.0000   98.600   20.401  ?   ?    91.731   9.8558 0.000000 9.855832 
1 1 1    4   12   35 o  148.768   6.8098  255.779   23.163  241.541   31.633  272.236   34.010  143.962   9.6405  152.843   9.7575 -8.880936 13.71671 
1 1 1    4   12   36 o   38.035   8.7493   17.447   7.4699   16.858   10.690   18.010   10.442   37.775   11.397   38.794   11.150 -1.018723 15.94415 
1 1 1    4   12   37 o  150.791   5.9446  262.900   20.509  313.799   32.773  230.136   26.294  163.965   8.7508  140.510   8.1987 23.45518 11.99144 
1 1 1    4   12   38 o  157.604   6.0156  287.768   21.694  302.911   34.508  277.871   27.897  160.483   9.4211  154.268   7.9148 6.215836 12.30451 
1 1 1    4   12   39 o   76.549   6.8504   68.666   11.894   58.458   16.292   80.317   17.405   69.516   10.555   82.089   9.4196 -12.57343 14.14677 
1 1 1    4   12   40 o   74.095   8.2323   65.253   13.747   0.0000   0.0000   65.253   13.747  ?   ?    74.095   8.2323 0.000000 8.232297 
1 1 1    4   12   41 o   24.648   9.3897   5.2936   7.3533   0.0000   0.0000   5.2936   7.3533  ?   ?    24.648   9.3897 0.000000 9.389714 
1 1 1    4   12   42 o   40.177   9.9287   20.197   9.0913   0.0000   0.0000   20.197   9.0913  ?   ?    40.177   9.9287 0.000000 9.928678 
1 1 1    4   12   43 o   29.321   12.751   0.4230   15.989   0.0000   0.0000   0.4230   15.989  ?   ?    29.321   12.751 0.000000 12.75074 
1 1 1    4   12   44 o   29.876   13.091   0.0011   17.132   0.0000   0.0000   0.0011   17.132  ?   ?    29.876   13.091 0.000000 13.09089 
1 1 1    4   13    0 o  441.453   15.757  2245.38  159.205  2245.38  159.205   0.0000   0.0000  441.453   15.757  ?   ?  0.000000 15.75689 
1 1 1    4   13    1 o  223.466   7.2349  573.463   37.014  594.469   51.774  551.504   52.937  227.340   9.9585  218.903   10.580 8.436707 14.52977 
1 1 1    4   13    2 o  712.349   23.812  5874.41  388.310  5874.41  388.310   0.0000   0.0000  712.349   23.812  ?   ?  0.000000 23.81208 
1 1 1    4   13    3 o  569.607   13.817  3729.88  180.423  3941.27  254.084  3514.88  256.245  584.463   18.989  551.645   20.297 32.81738 27.79482 
1 1 1    4   13    4 o  125.190   6.0179  180.154   17.220  185.346   23.718  174.365   25.042  126.835   8.2011  122.941   8.9466 3.893967 12.13675 
1 1 1    4   13    5 o  347.416   13.480  1389.03  107.157   0.0000   0.0000  1389.03  107.157  ?   ?   347.416   13.480 0.000000 13.48023 
1 1 1    4   13    6 o  316.202   12.790  1150.34   92.524  1150.34   92.524   0.0000   0.0000  316.202   12.790  ?   ?  0.000000 12.79044 
1 1 1    4   13    7 o  375.770   10.082  1621.57   86.773  1621.57   86.773   0.0000   0.0000  375.770   10.082  ?   ?  0.000000 10.08222 
1 1 1    4   13    8 o  711.271   16.649  5815.22  271.475  5815.22  271.475   0.0000   0.0000  711.271   16.649  ?   ?  0.000000 16.64927 
1 1 1    4   13    9 o  267.613   8.2491  822.166   50.547  822.166   50.547   0.0000   0.0000  267.613   8.2491  ?   ?  0.000000 8.249127 
1 1 1    4   13   10 o  1110.87   36.403 14308.00  925.774 14308.00  925.774   0.0000   0.0000  1110.87   36.403  ?   ?  0.000000 36.40250 
1 1 1    4   13   11 o  665.541   15.608  5086.10  238.140  5086.10  238.140   0.0000   0.0000  665.541   15.608  ?   ?  0.000000 15.60843 
1 1 1    4   13   12 o  151.047   6.4663  262.067   22.339  262.067   22.339   0.0000   0.0000  151.047   6.4663  ?   ?  0.000000 6.466279 
1 1 1    4   13   25 o   23.475   8.2030   5.6049   5.4343   0.0000   0.0000   5.6049   5.4343  ?   ?    23.475   8.2030 0.000000 8.202973 
1 1 1    4   13   27 o  411.412   10.991  1954.29  103.570  2105.85  143.795  1790.91  149.301  425.850   14.752  391.974   16.653 33.87555 22.24730 
1 1 1    4   13   28 o  103.599   9.4473  124.720   22.190   0.0000   0.0000  124.720   22.190  ?   ?   103.599   9.4473 0.000000 9.447297 
1 1 1    4   13   29 o   84.467   9.3765   83.281   17.851   0.0000   0.0000   83.281   17.851  ?   ?    84.467   9.3765 0.000000 9.376534 
1 1 1    4   13   30 o  151.516   9.1393  265.807   31.597  265.807   31.597   0.0000   0.0000  151.516   9.1393  ?   ?  0.000000 9.139317 
1 1 1    4   13   31 o  198.475   7.3462  454.220   33.367  403.507   44.702  518.027   50.142  186.462   10.500  211.370   10.380 -24.90901 14.76457 
1 1 1    4   13   32 o  365.699   8.1560  1542.55   68.376  1295.74  114.401  1679.72   85.284  332.360   15.054  380.972   9.7732 -48.61230 17.94824 
1 1 1    4   13   33 f  183.041   5.9867  385.918   25.087  329.948   40.406  421.027   32.002  168.348   10.523  190.967   7.3236 -22.61964 12.82029 
1 1 1    4   13   34 o  372.764   8.5835  1606.81   73.349  1769.67  122.862  1516.63   91.431  388.264   13.826  360.945   11.063 27.31860 17.70694 
1 1 1    4   13   35 o  113.477   10.000  150.843   25.749   0.0000   0.0000  150.843   25.749  ?   ?   113.477   10.000 0.000000 10.00019 
1 1 1    4   13   36 o   32.428   10.827   11.666   9.4457   0.0000   0.0000   11.666   9.4457  ?   ?    32.428   10.827 0.000000 10.82719 
1 1 1    4   13   37 o  150.330   10.413  266.490   35.663   0.0000   0.0000  266.490   35.663  ?   ?   150.330   10.413 0.000000 10.41270 
1 1 1    4   13   38 o   52.304   9.5354   33.076   11.012   0.0000   0.0000   33.076   11.012  ?   ?    52.304   9.5354 0.000000 9.535360 
1 1 1    4   13   39 o   65.169   8.5990   50.681   12.533   0.0000   0.0000   50.681   12.533  ?   ?    65.169   8.5990 0.000000 8.599043 
1 1 1    4   13   40 f  101.419   7.9536  121.577   18.344   0.0000   0.0000  121.577   18.344  ?   ?   101.419   7.9536 0.000000 7.953590 
1 1 1    4   13   41 o   90.156   8.1079   96.770   16.579   0.0000   0.0000   96.770   16.579  ?   ?    90.156   8.1079 0.000000 8.107936 
1 1 1    4   13   42 o   63.474   9.1102   49.154   12.877   0.0000   0.0000   49.154   12.877  ?   ?    63.474   9.1102 0.000000 9.110168 
1 1 1    4   13   43 o   21.773   8.9292   2.4204   7.1196   0.0000   0.0000   2.4204   7.1196  ?   ?    21.773   8.9292 0.000000 8.929171 
1 1 1    4   14    0 o  489.115   12.095  2747.65  135.618  2793.66  191.088  2700.96  192.505  492.430   16.953  484.119   17.374 8.311096 24.27428 
1 1 1    4   14    1 o  901.361   29.689  9434.47  612.625  9434.47  612.625   0.0000   0.0000  901.361   29.689  ?   ?  0.000000 29.68862 
1 1 1    4   14    2 o  1236.03   28.428 17701.90  805.528 18826.92  1138.30 16573.34  1140.08  1268.00   39.207  1187.81   41.935 80.19177 57.40796 
1 1 1    4   14    3 o  326.153   8.9488  1221.48   66.846  1191.53   93.696  1252.53   95.397  321.831   12.725  329.987   12.634 -8.156036 17.93142 
1 1 1    4   14    4 o  473.663   16.858  2583.74  182.757   0.0000   0.0000  2583.74  182.757  ?   ?   473.663   16.858 0.000000 16.85766 
1 1 1    4   14    5 o  502.431   12.366  2898.48  142.428  2862.85  200.066  2935.09  202.811  498.596   17.531  504.853   17.550 -6.256744 24.80617 
1 1 1    4   14    6 o  452.634   16.316  2357.83  169.023   0.0000   0.0000  2357.83  169.023  ?   ?   452.634   16.316 0.000000 16.31589 
1 1 1    4   14    7 o  544.425   19.017  3412.93  236.984  3412.93  236.984   0.0000   0.0000  544.425   19.017  ?   ?  0.000000 19.01735 
1 1 1    4   14    8 o  500.970   12.585  2882.32  144.413  2882.32  144.413   0.0000   0.0000  500.970   12.585  ?   ?  0.000000 12.58463 
1 1 1    4   14    9 o  852.020   19.985  8346.24  390.340  8346.24  390.340   0.0000   0.0000  852.020   19.985  ?   ?  0.000000 19.98454 
1 1 1    4   14   10 o  356.661   9.2517  1459.96   75.580  1459.96   75.580   0.0000   0.0000  356.661   9.2517  ?   ?  0.000000 9.251659 
1 1 1    4   14   11 o  932.560   21.755 10001.71  465.083 10001.71  465.083   0.0000   0.0000  932.560   21.755  ?   ?  0.000000 21.75475 
1 1 1    4   14   12 o  235.364   11.332  637.019   60.965  637.019   60.965   0.0000   0.0000  235.364   11.332  ?   ?  0.000000 11.33241 
1 1 1    4   14   13 f  872.093   28.997  8782.44  578.903  8782.44  578.903   0.0000   0.0000  872.093   28.997  ?   ?  0.000000 28.99671 
1 1 1    4   14   27 o  160.572   10.599  298.788   38.797   0.0000   0.0000  298.788   38.797  ?   ?   160.572   10.599 0.000000 10.59911 
1 1 1    4   14   28 o   73.474   6.8673   62.612   11.433   0.0000   0.0000   62.612   11.433  ?   ?    73.474   6.8673 0.000000 6.867268 
1 1 1    4   14   29 o  341.047   14.418  1356.40  112.470   0.0000   0.0000  1356.40  112.470  ?   ?   341.047   14.418 0.000000 14.41805 
1 1 1    4   14   30 o   37.172   7.7498   16.506   6.3897   0.0000   0.0000   16.506   6.3897  ?   ?    37.172   7.7498 0.000000 7.749827 
1 1 1    4   14   31 o  210.725   8.0579  512.674   38.854   0.0000   0.0000  512.674   38.854  ?   ?   210.725   8.0579 0.000000 8.057942 
1 1 1    4   14   32 o   88.378   11.657   92.248   23.042   0.0000   0.0000   92.248   23.042  ?   ?    88.378   11.657 0.000000 11.65710 
1 1 1    4   14   33 o  399.191   16.348  1884.81  149.285   0.0000   0.0000  1884.81  149.285  ?   ?   399.191   16.348 0.000000 16.34770 
1 1 1    4   14   34 o  200.211   8.1132  464.164   37.160   0.0000   0.0000  464.164   37.160  ?   ?   200.211   8.1132 0.000000 8.113245 
1 1 1    4   14   35 o  117.398   7.5277  160.027   20.153   0.0000   0.0000  160.027   20.153  ?   ?   117.398   7.5277 0.000000 7.527707 
1 1 1    4   14   36 o   99.265   7.6506  114.898   17.275   0.0000   0.0000  114.898   17.275  ?   ?    99.265   7.6506 0.000000 7.650560 
1 1 1    4   14   37 f   50.527   8.9519   30.680   9.9895   0.0000   0.0000   30.680   9.9895  ?   ?    50.527   8.9519 0.000000 8.951859 
1 1 1    4   14   38 o   68.800   10.459   57.164   15.977   0.0000   0.0000   57.164   15.977  ?   ?    68.800   10.459 0.000000 10.45867 
1 1 1    4   14   39 o   83.436   10.308   83.960   19.298   0.0000   0.0000   83.960   19.298  ?   ?    83.436   10.308 0.000000 10.30846 
1 1 1    4   14   40 o  113.369   10.401  155.236   26.729   0.0000   0.0000  155.236   26.729  ?   ?   113.369   10.401 0.000000 10.40054 
1 1 1    4   14   41 o   48.423   9.3521   28.908   10.006   0.0000   0.0000   28.908   10.006  ?   ?    48.423   9.3521 0.000000 9.352064 
1 1 1    4   14   42 o   31.806   12.776   7.8444   14.228   0.0000   0.0000   7.8444   14.228  ?   ?    31.806   12.776 0.000000 12.77581 
1 1 1    4   15    0 o  393.609   14.390  1782.18  129.628  1782.18  129.628   0.0000   0.0000  393.609   14.390  ?   ?  0.000000 14.39017 
1 1 1    4   15    1 o  220.793   7.1793  559.682   36.290  573.863   50.728  544.817   51.938  223.414   9.9294  217.639   10.440 5.774933 14.40810 
1 1 1    4   15    2 o  158.016   8.8255  287.327   31.843  287.327   31.843   0.0000   0.0000  158.016   8.8255  ?   ?  0.000000 8.825485 
1 1 1    4   15    4 o  295.887   8.4481  1005.02   57.245  1051.14   80.002  956.615   81.947  302.413   11.561  288.410   12.423 14.00342 16.97065 
1 1 1    4   15    5 o  321.576   8.8833  1187.07   65.424  1172.19   91.382  1202.72   93.710  319.321   12.508  323.446   12.663 -4.125305 17.79840 
1 1 1    4   15    6 o  346.522   9.2996  1378.35   73.808  1276.88  103.020  1485.36  105.795  333.235   13.514  359.504   12.858 -26.26834 18.65317 
1 1 1    4   15    8 o  445.252   16.245  2279.86  165.540  2279.86  165.540   0.0000   0.0000  445.252   16.245  ?   ?  0.000000 16.24525 
1 1 1    4   15    9 o  539.707   13.032  3342.84  161.243  3342.84  161.243   0.0000   0.0000  539.707   13.032  ?   ?  0.000000 13.03240 
1 1 1    4   15   10 o  489.005   12.093  2743.80  135.563  2743.80  135.563   0.0000   0.0000  489.005   12.093  ?   ?  0.000000 12.09287 
1 1 1    4   15   11 o  619.048   14.998  4399.88  212.835  4399.88  212.835   0.0000   0.0000  619.048   14.998  ?   ?  0.000000 14.99751 
1 1 1    4   15   12 o  615.114   14.503  4344.00  204.509  4344.00  204.509   0.0000   0.0000  615.114   14.503  ?   ?  0.000000 14.50302 
1 1 1    4   15   13 o  509.478   12.617  2979.16  147.363  2979.16  147.363   0.0000   0.0000  509.478   12.617  ?   ?  0.000000 12.61720 
1 1 1    4   15   30 o   53.953   7.7775   34.219   9.3421   0.0000   0.0000   34.219   9.3421  ?   ?    53.953   7.7775 0.000000 7.777459 
1 1 1    4   15   32 f  102.480   7.3104  121.676   17.061   0.0000   0.0000  121.676   17.061  ?   ?   102.480   7.3104 0.000000 7.310377 
1 1 1    4   15   33 o  266.492   8.9803  822.819   54.784   0.0000   0.0000  822.819   54.784  ?   ?   266.492   8.9803 0.000000 8.980335 
1 1 1    4   15   34 o  246.118   8.7197  702.788   49.120   0.0000   0.0000  702.788   49.120  ?   ?   246.118   8.7197 0.000000 8.719706 
1 1 1    4   15   35 o   56.260   13.179   38.817   16.698   0.0000   0.0000   38.817   16.698  ?   ?    56.260   13.179 0.000000 13.17914 
1 1 1    4   15   36 o   56.660   13.296   39.665   16.971   0.0000   0.0000   39.665   16.971  ?   ?    56.660   13.296 0.000000 13.29579 
1 1 1    4   15   37 o  106.777   11.957  137.249   28.767   0.0000   0.0000  137.249   28.767  ?   ?   106.777   11.957 0.000000 11.95746 
1 1 1    4   15   38 o  101.936   7.7385  122.102   17.948   0.0000   0.0000  122.102   17.948  ?   ?   101.936   7.7385 0.000000 7.738533 
1 1 1    4   15   39 o   76.380   7.9460   69.202   13.710   0.0000   0.0000   69.202   13.710  ?   ?    76.380   7.9460 0.000000 7.945983 
1 1 1    4   15   40 o   32.356   9.3574   12.780   7.3329   0.0000   0.0000   12.780   7.3329  ?   ?    32.356   9.3574 0.000000 9.357385 
1 1 1    4   15   41 o   32.296   10.507   12.447   8.9162   0.0000   0.0000   12.447   8.9162  ?   ?    32.296   10.507 0.000000 10.50743 
1 1 1    4   16    0 o  246.895   7.5641  699.715   42.762  689.763   59.871  710.080   61.097  244.954   10.688  248.538   10.749 -3.584183 15.15782 
1 1 1    4   16    1 o  739.933   17.289  6292.09  293.274  6174.79  413.844  6410.42  415.665  731.593   24.711  745.505   24.354 -13.91199 34.69544 
1 1 1    4   16    2 f  259.239   11.150  772.566   66.107   0.0000   0.0000  772.566   66.107  ?   ?   259.239   11.150 0.000000 11.14973 
1 1 1    4   16    3 o  339.336   12.896  1323.60  100.139  1323.60  100.139   0.0000   0.0000  339.336   12.896  ?   ?  0.000000 12.89632 
1 1 1    4   16    4 o  492.741   17.149  2792.90  193.416  2792.90  193.416   0.0000   0.0000  492.741   17.149  ?   ?  0.000000 17.14893 
1 1 1    4   16    5 o  563.557   13.613  3645.61  175.869  3670.18  247.398  3620.51  250.057  564.734   19.137  560.855   19.478 3.878845 27.30633 
1 1 1    4   16    6 o  325.565   8.9632  1216.56   66.832  1225.42   93.199  1207.19   95.889  326.542   12.473  324.067   12.933 2.474335 17.96793 
1 1 1    4   16    7 o  314.990   8.7592  1138.79   63.188  1113.84   87.886  1165.48   90.915  311.310   12.339  318.448   12.478 -7.137238 17.54860 
1 1 1    4   16    9 o  607.578   20.914  4250.08  290.867  4250.08  290.867   0.0000   0.0000  607.578   20.914  ?   ?  0.000000 20.91419 
1 1 1    4   16   10 o  311.790   8.7494  1115.81   62.475  1115.81   62.475   0.0000   0.0000  311.790   8.7494  ?   ?  0.000000 8.749386 
1 1 1    4   16   11 o  336.543   9.3689  1300.15   72.211  1300.15   72.211   0.0000   0.0000  336.543   9.3689  ?   ?  0.000000 9.368919 
1 1 1    4   16   12 o  397.609   10.428  1815.04   94.972  1815.04   94.972   0.0000   0.0000  397.609   10.428  ?   ?  0.000000 10.42830 
1 1 1    4   16   13 o  566.475   13.675  3684.55  177.581  3684.55  177.581   0.0000   0.0000  566.475   13.675  ?   ?  0.000000 13.67469 
1 1 1    4   16   14 o  451.335   16.720  2344.83  172.701  2344.83  172.701   0.0000   0.0000  451.335   16.720  ?   ?  0.000000 16.72044 
1 1 1    4   16   35 o   76.675   11.529   70.554   19.638   0.0000   0.0000   70.554   19.638  ?   ?    76.675   11.529 0.000000 11.52859 
1 1 1    4   16   36 o   57.468   12.264   40.634   15.664   0.0000   0.0000   40.634   15.664  ?   ?    57.468   12.264 0.000000 12.26381 
1 1 1    4   16   37 o   38.111   10.573   17.729   9.5614   0.0000   0.0000   17.729   9.5614  ?   ?    38.111   10.573 0.000000 10.57312 
1 1 1    4   17    0 o  645.154   15.252  4779.63  225.568  4587.37  318.157  4973.96  319.853  631.036   22.027  657.229   21.257 -26.19373 30.61139 
1 1 1    4   17    1 o  899.875   29.566  9355.44  609.099   0.0000   0.0000  9355.44  609.099  ?   ?   899.875   29.566 0.000000 29.56627 
1 1 1    4   17    2 o  236.111   7.4004  639.897   40.007  635.455   55.823  644.588   57.365  235.128   10.382  236.802   10.594 -1.673477 14.83302 
1 1 1    4   17    3 o  304.540   8.5453  1064.49   59.600  1057.56   83.400  1071.73   85.202  303.346   12.017  305.363   12.196 -2.017090 17.12132 
1 1 1    4   17    4 o  900.883   29.494  9373.91  608.297  9373.91  608.297   0.0000   0.0000  900.883   29.494  ?   ?  0.000000 29.49401 
1 1 1    4   17    5 f  182.828   9.1950  384.351   38.415  384.351   38.415   0.0000   0.0000  182.828   9.1950  ?   ?  0.000000 9.195012 
1 1 1    4   17    6 o  1044.64   23.887 12562.37  572.042 12347.26  807.390 12779.20  810.599  1032.80   34.148  1050.86   33.692 -18.06433 47.97099 
1 1 1    4   17    7 o  610.919   14.538  4284.90  203.608  4149.25  286.207  4423.90  289.716  600.303   20.829  619.929   20.414 -19.62640 29.16457 
1 1 1    4   17    8 o   44.451   8.1294   23.373   7.9788   23.373   7.9788   0.0000   0.0000   44.451   8.1294  ?   ?  0.000000 8.129377 
1 1 1    4   17    9 o  277.103   12.030  882.829   76.236  882.829   76.236   0.0000   0.0000  277.103   12.030  ?   ?  0.000000 12.02980 
1 1 1    4   17   10 o  562.285   19.657  3640.32  252.989  3640.32  252.989   0.0000   0.0000  562.285   19.657  ?   ?  0.000000 19.65689 
1 1 1    4   17   11 o  306.902   8.5911  1081.18   60.383  1081.18   60.383   0.0000   0.0000  306.902   8.5911  ?   ?  0.000000 8.591053 
1 1 1    4   17   12 o  264.732   8.1555  804.594   49.435  804.594   49.435   0.0000   0.0000  264.732   8.1555  ?   ?  0.000000 8.155499 
1 1 1    4   17   13 o  776.094   18.316  6929.12  325.875  6929.12  325.875   0.0000   0.0000  776.094   18.316  ?   ?  0.000000 18.31628 
1 1 1    4   18    0 o  362.366   13.696  1509.49  113.570   0.0000   0.0000  1509.49  113.570  ?   ?   362.366   13.696 0.000000 13.69615 
1 1 1    4   18    1 o  541.569   13.175  3366.48  163.565  3546.76  230.453  3183.47  232.189  555.246   18.129  525.878   19.293 29.36798 26.47418 
1 1 1    4   18    2 o  1102.31   25.198 13997.78  636.760 13973.02  899.529 14022.66  901.505  1097.98   35.785  1099.93   35.800 -1.945557 50.61826 
1 1 1    4   18    3 f  1001.21   23.065 11538.58  529.402 12072.13  747.588 11001.88  749.792  1021.64   31.959  974.792   33.603 46.84863 46.37428 
1 1 1    4   18    4 o  359.197   9.6088  1481.03   79.052  1631.57  110.796  1324.93  112.823  376.818   12.845  339.391   14.535 37.42700 19.39705 
1 1 1    4   18    5 o  597.438   20.205  4109.33  276.335  4109.33  276.335   0.0000   0.0000  597.438   20.205  ?   ?  0.000000 20.20549 
1 1 1    4   18    6 o  612.904   20.665  4325.76  289.942  4325.76  289.942   0.0000   0.0000  612.904   20.665  ?   ?  0.000000 20.66529 
1 1 1    4   18    7 o  234.231   7.3615  629.774   39.480  582.901   54.558  681.300   57.201  225.153   10.600  243.476   10.271 -18.32324 14.75996 
1 1 1    4   18    8 o  356.448   9.5446  1458.54   77.922  1481.30  108.554  1434.34  111.920  358.973   13.214  353.180   13.850 5.793579 19.14236 
1 1 1    4   18    9 o  661.249   22.117  5039.86  334.794  5039.86  334.794   0.0000   0.0000  661.249   22.117  ?   ?  0.000000 22.11695 
1 1 1    4   18   10 o  532.129   18.794  3260.83  228.906  3260.83  228.906   0.0000   0.0000  532.129   18.794  ?   ?  0.000000 18.79418 
1 1 1    4   18   11 o  228.049   11.180  598.321   58.269  598.321   58.269   0.0000   0.0000  228.049   11.180  ?   ?  0.000000 11.17988 
1 1 1    4   18   12 o  368.589   9.9065  1560.13   83.631  1560.13   83.631   0.0000   0.0000  368.589   9.9065  ?   ?  0.000000 9.906549 
1 1 1    4   18   13 o  303.896   8.9862  1060.60   62.535  1060.60   62.535   0.0000   0.0000  303.896   8.9862  ?   ?  0.000000 8.986238 
1 1 1    4   18   14 o  510.885   18.390  3010.61  215.029  3010.61  215.029   0.0000   0.0000  510.885   18.390  ?   ?  0.000000 18.39008 
1 1 1    4   19    0 o  333.336   9.1244  1275.48   69.659  1435.86   97.835  1110.58   99.205  353.502   12.090  310.695   13.964 42.80710 18.47091 
1 1 1    4   19    1 o  398.610   10.282  1824.11   93.876  1803.90  131.894  1844.87  133.644  396.078   14.551  400.555   14.579 -4.476868 20.59751 
1 1 1    4   19    2 o  598.084   14.321  4107.41  196.353  4185.33  276.736  4028.42  278.644  602.885   20.051  591.390   20.584 11.49530 28.73606 
1 1 1    4   19    3 o  259.580   7.8083  773.457   46.412  830.069   64.793  713.796   66.514  268.769   10.536  249.126   11.679 19.64325 15.72942 
1 1 1    4   19    4 o  784.083   18.155  7067.36  326.337  6619.36  460.305  7520.09  462.724  757.114   26.562  807.369   25.031 -50.25513 36.49760 
1 1 1    4   19    5 o  410.967   10.534  1939.11   99.159  1936.72  139.077  1941.57  141.415  410.383   14.807  410.876   15.039 -0.4930420 21.10526 
1 1 1    4   19    6 o  690.755   23.026  5501.92  364.104  5501.92  364.104   0.0000   0.0000  690.755   23.026  ?   ?  0.000000 23.02554 
1 1 1    4   19    7 o  180.124   9.1535  373.146   37.673  373.146   37.673   0.0000   0.0000  180.124   9.1535  ?   ?  0.000000 9.153511 
1 1 1    4   19    8 o  572.740   13.887  3767.25  182.330  3942.49  256.073  3587.06  259.671  585.094   19.117  557.891   20.338 27.20288 27.91209 
1 1 1    4   19    9 o  710.311   23.628  5824.04  384.204  5824.04  384.204   0.0000   0.0000  710.311   23.628  ?   ?  0.000000 23.62756 
1 1 1    4   19   10 o   48.651   6.5629   27.635   7.1330   27.635   7.1330   0.0000   0.0000   48.651   6.5629  ?   ?  0.000000 6.562868 
1 1 1    4   19   11 o  939.180   31.180 10245.31  670.372 10245.31  670.372   0.0000   0.0000  939.180   31.180  ?   ?  0.000000 31.17958 
1 1 1    4   19   12 o  202.632   10.843  472.761   50.185  472.761   50.185   0.0000   0.0000  202.632   10.843  ?   ?  0.000000 10.84312 
1 1 1    4   19   13 o  571.593   14.162  3757.09  185.570  3757.09  185.570   0.0000   0.0000  571.593   14.162  ?   ?  0.000000 14.16194 
1 1 1    4   19   14 o   97.160   5.9075  108.676   13.096  108.676   13.096   0.0000   0.0000   97.160   5.9075  ?   ?  0.000000 5.907533 
1 1 1    4   19   15 f   86.131   5.8629   85.491   11.507   85.491   11.507   0.0000   0.0000   86.131   5.8629  ?   ?  0.000000 5.862855 
1 1 1    4   20    0 o  872.239   28.754  8801.29  574.172   0.0000   0.0000  8801.29  574.172  ?   ?   872.239   28.754 0.000000 28.75420 
1 1 1    4   20    1 o  460.549   11.581  2435.95  122.171  2688.04  171.961  2179.02  173.603  483.442   15.536  435.011   17.444 48.43106 23.35949 
1 1 1    4   20    2 o  239.182   7.4503  656.727   40.801  668.980   56.968  643.821   58.464  241.239   10.325  236.617   10.807 4.621353 14.94628 
1 1 1    4   20    3 o  317.071   8.7892  1154.11   63.825  1188.05   89.334  1118.73   91.218  321.482   12.144  311.898   12.785 9.584015 17.63276 
1 1 1    4   20    4 o  322.107   8.8809  1191.09   65.515  1230.29   91.656  1150.15   93.681  327.143   12.243  316.237   12.950 10.90549 17.82102 
1 1 1    4   20    5 o  700.784   16.552  5645.14  265.917  5914.22  374.829  5372.49  377.310  716.009   22.865  682.135   24.167 33.87402 33.26917 
1 1 1    4   20    6 o  934.632   21.615 10063.28  463.116 10362.91  653.566  9761.11  656.334  945.721   30.184  917.467   31.251 28.25427 43.44830 
1 1 1    4   20    7 o  511.309   17.673  3010.83  206.842  3010.83  206.842   0.0000   0.0000  511.309   17.673  ?   ?  0.000000 17.67294 
1 1 1    4   20    8 o  296.486   11.740  1010.83   79.634  1010.83   79.634   0.0000   0.0000  296.486   11.740  ?   ?  0.000000 11.73967 
1 1 1    4   20    9 o  362.172   9.5967  1506.32   79.607  1456.90  110.771  1559.11  114.484  355.833   13.604  368.123   13.589 -12.28998 19.22886 
1 1 1    4   20   10 o  241.372   10.365  670.039   57.219  670.039   57.219   0.0000   0.0000  241.372   10.365  ?   ?  0.000000 10.36494 
1 1 1    4   20   11 o  277.744   8.5680  886.081   54.489  886.081   54.489   0.0000   0.0000  277.744   8.5680  ?   ?  0.000000 8.568037 
1 1 1    4   20   12 o  250.065   11.752  720.127   67.183  720.127   67.183   0.0000   0.0000  250.065   11.752  ?   ?  0.000000 11.75240 
1 1 1    4   20   13 o  385.658   15.043  1715.41  132.743  1715.41  132.743   0.0000   0.0000  385.658   15.043  ?   ?  0.000000 15.04335 
1 1 1    4   20   14 o  437.193   16.446  2208.12  164.535  2208.12  164.535   0.0000   0.0000  437.193   16.446  ?   ?  0.000000 16.44598 
1 1 1    4   20   16 o   89.375   7.6935   92.403   15.610   92.403   15.610   0.0000   0.0000   89.375   7.6935  ?   ?  0.000000 7.693496 
1 1 1    4   21    0 o  876.394   28.927  8899.41  580.379   0.0000   0.0000  8899.41  580.379  ?   ?   876.394   28.927 0.000000 28.92734 
1 1 1    4   21    1 f  329.726   12.874  1250.46   97.127   0.0000   0.0000  1250.46   97.127  ?   ?   329.726   12.874 0.000000 12.87436 
1 1 1    4   21    2 o  164.220   6.4823  309.748   24.356  363.411   34.061  253.599   34.841  177.789   8.3806  148.295   10.313 29.49443 13.28866 
1 1 1    4   21    3 o  526.417   12.839  3182.59  154.945  3218.66  218.118  3145.85  220.146  528.585   18.027  522.509   18.408 6.075684 25.76425 
1 1 1    4   21    4 o  681.322   16.163  5337.73  252.442  5684.01  355.850  4986.92  358.174  701.753   22.148  656.906   23.824 44.84723 32.52833 
1 1 1    4   21    5 o  280.000   8.1449  900.148   52.225  925.969   72.879  872.893   74.877  283.779   11.225  275.459   11.885 8.320007 16.34815 
1 1 1    4   21    6 o  368.825   9.7877  1562.29   82.683  1674.01  115.730  1445.81  118.172  381.490   13.253  354.365   14.578 27.12579 19.70185 
1 1 1    4   21    7 o  465.051   11.571  2483.59  123.356  2422.11  172.913  2547.31  176.033  458.529   16.477  470.262   16.354 -11.73346 23.21476 
1 1 1    4   21    8 o  212.698   9.7574  520.382   47.450  520.382   47.450   0.0000   0.0000  212.698   9.7574  ?   ?  0.000000 9.757367 
1 1 1    4   21    9 o  173.691   8.9582  347.173   35.549  347.173   35.549   0.0000   0.0000  173.691   8.9582  ?   ?  0.000000 8.958194 
1 1 1    4   21   10 o  651.864   21.891  4918.60  326.669  4918.60  326.669   0.0000   0.0000  651.864   21.891  ?   ?  0.000000 21.89113 
1 1 1    4   21   11 o  319.639   8.9857  1173.96   65.778  1173.96   65.778   0.0000   0.0000  319.639   8.9857  ?   ?  0.000000 8.985655 
1 1 1    4   21   12 o  523.917   13.150  3160.92  157.811  3160.92  157.811   0.0000   0.0000  523.917   13.150  ?   ?  0.000000 13.14981 
1 1 1    4   21   13 o  366.380   14.602  1549.65  122.401  1549.65  122.401   0.0000   0.0000  366.380   14.602  ?   ?  0.000000 14.60238 
1 1 1    4   21   14 o  145.651   6.4701  243.942   21.550  243.942   21.550   0.0000   0.0000  145.651   6.4701  ?   ?  0.000000 6.470105 
1 1 1    4   21   15 o  192.515   7.0577  426.086   31.095  426.086   31.095   0.0000   0.0000  192.515   7.0577  ?   ?  0.000000 7.057683 
1 1 1    4   21   16 o  415.889   10.927  1992.66  104.090  1992.66  104.090   0.0000   0.0000  415.889   10.927  ?   ?  0.000000 10.92718 
1 1 1    4   21   17 o  199.072   9.8070  457.133   44.618  457.133   44.618   0.0000   0.0000  199.072   9.8070  ?   ?  0.000000 9.807044 
1 1 1    4   22    0 o  239.748   7.5303  660.025   41.336  751.188   57.964  565.691   58.964  255.628   9.9100  221.635   11.646 33.99371 15.29170 
1 1 1    4   22    1 o  104.761   8.5780  126.770   20.421   0.0000   0.0000  126.770   20.421  ?   ?   104.761   8.5780 0.000000 8.578017 
1 1 1    4   22    2 o  425.975   15.463  2089.76  150.749   0.0000   0.0000  2089.76  150.749  ?   ?   425.975   15.463 0.000000 15.46300 
1 1 1    4   22    3 o  553.813   13.443  3524.93  170.671  3677.89  240.341  3369.33  242.403  564.718   18.590  540.296   19.603 24.42163 27.01649 
1 1 1    4   22    4 o  630.074   15.130  4566.25  218.544  5007.96  307.977  4118.22  310.169  658.598   20.423  596.649   22.718 61.94922 30.54874 
1 1 1    4   22    5 f  472.948   11.822  2569.53  128.171  2746.62  180.045  2387.57  182.503  488.251   16.108  454.962   17.531 33.28958 23.80748 
1 1 1    4   22    6 o  530.110   12.899  3230.04  156.749  3187.69  220.292  3273.47  223.087  525.569   18.312  532.605   18.299 -7.035706 25.88745 
1 1 1    4   22    7 o  432.436   11.053  2149.55  109.485  2324.68  153.405  1967.73  156.306  449.205   14.918  412.990   16.543 36.21448 22.27573 
1 1 1    4   22    8 o  372.474   9.8245  1594.35   83.816  1613.21  116.894  1574.39  120.243  374.226   13.649  369.612   14.218 4.613525 19.70846 
1 1 1    4   22    9 o  687.702   23.037  5488.78  362.666  5488.78  362.666   0.0000   0.0000  687.702   23.037  ?   ?  0.000000 23.03673 
1 1 1    4   22   10 o  436.732   15.499  2201.50  154.926  2201.50  154.926   0.0000   0.0000  436.732   15.499  ?   ?  0.000000 15.49880 
1 1 1    4   22   11 o   46.851   8.3480   25.963   8.6372   25.963   8.6372   0.0000   0.0000   46.851   8.3480  ?   ?  0.000000 8.347980 
1 1 1    4   22   12 o  184.880   6.8749  392.867   29.087  392.867   29.087   0.0000   0.0000  184.880   6.8749  ?   ?  0.000000 6.874879 
1 1 1    4   22   13 o  230.768   7.4897  612.160   39.570  612.160   39.570   0.0000   0.0000  230.768   7.4897  ?   ?  0.000000 7.489744 
1 1 1    4   22   14 o  322.298   13.597  1200.63  100.239  1200.63  100.239   0.0000   0.0000  322.298   13.597  ?   ?  0.000000 13.59740 
1 1 1    4   22   15 o  433.586   11.411  2167.41  113.327  2167.41  113.327   0.0000   0.0000  433.586   11.411  ?   ?  0.000000 11.41133 
1 1 1    4   22   16 o  458.601   11.805  2426.83  124.006  2426.83  124.006   0.0000   0.0000  458.601   11.805  ?   ?  0.000000 11.80515 
1 1 1    4   22   17 o  199.119   7.3176  456.225   33.346  456.225   33.346   0.0000   0.0000  199.119   7.3176  ?   ?  0.000000 7.317596 
1 1 1    4   23    0 o  253.517   7.7217  738.184   44.824  792.053   62.751  682.059   64.051  262.399   10.453  243.367   11.513 19.03123 15.55043 
1 1 1    4   23    1 o  426.469   10.890  2090.63  106.377  2219.23  149.581  1959.03  151.312  438.866   14.889  412.127   16.046 26.73917 21.89009 
1 1 1    4   23    2 o  205.094   6.9618  483.135   32.685  478.223   45.616  488.317   46.855  203.842   9.7903  205.973   9.9525 -2.131195 13.96080 
1 1 1    4   23    3 o  372.618   14.029  1599.72  119.623   0.0000   0.0000  1599.72  119.623  ?   ?   372.618   14.029 0.000000 14.02909 
1 1 1    4   23    4 o  621.713   14.939  4450.19  212.914  4779.38  299.916  4115.71  302.311  642.759   20.380  595.909   22.168 46.84961 30.11262 
1 1 1    4   23    5 o  910.091   21.381  9584.77  446.069 10767.67  629.506  8391.82  632.177  960.611   28.618  845.644   32.672 114.9670 43.43286 
1 1 1    4   23    6 o  194.400   6.7656  434.140   30.105  410.350   41.596  460.309   43.627  188.769   9.6441  199.968   9.5444 -11.19829 13.56852 
1 1 1    4   23    7 o  372.151   9.8662  1592.27   84.098  1713.35  117.516  1465.17  120.402  385.582   13.315  356.299   14.773 29.28302 19.88758 
1 1 1    4   23    8 o  431.549   10.969  2142.63  108.426  2160.92  151.595  2123.49  155.141  432.628   15.309  428.758   15.811 3.870789 22.00830 
1 1 1    4   23    9 o  122.870   6.0171  173.633   16.897  194.320   22.923  149.019   25.004  129.867   7.7348  113.462   9.7063 16.40520 12.41126 
1 1 1    4   23   10 o  157.981   8.6104  287.562   31.066  287.562   31.066   0.0000   0.0000  157.981   8.6104  ?   ?  0.000000 8.610353 
1 1 1    4   23   11 o  305.079   11.886  1073.39   82.970  1073.39   82.970   0.0000   0.0000  305.079   11.886  ?   ?  0.000000 11.88620 
1 1 1    4   23   12 o   70.605   6.0315   57.631   9.6691   57.631   9.6691   0.0000   0.0000   70.605   6.0315  ?   ?  0.000000 6.031518 
1 1 1    4   23   13 o  268.500   8.1736  829.255   50.251  829.255   50.251   0.0000   0.0000  268.500   8.1736  ?   ?  0.000000 8.173559 
1 1 1    4   23   14 o  537.640   13.322  3338.26  164.199  3338.26  164.199   0.0000   0.0000  537.640   13.322  ?   ?  0.000000 13.32230 
1 1 1    4   23   15 o  349.154   14.349  1412.98  114.608  1412.98  114.608   0.0000   0.0000  349.154   14.349  ?   ?  0.000000 14.34917 
1 1 1    4   23   16 f  145.611   6.5272  244.033   21.733  244.033   21.733   0.0000   0.0000  145.611   6.5272  ?   ?  0.000000 6.527193 
1 1 1    4   23   17 o  193.897   7.2967  432.776   32.376  432.776   32.376   0.0000   0.0000  193.897   7.2967  ?   ?  0.000000 7.296731 
1 1 1    4   24    0 f   61.653   6.9955   44.181   9.7126   43.179   12.429   45.754   15.566   60.626   9.2340   62.120   11.349 -1.493500 14.63083 
1 1 1    4   24    1 o  121.356   6.1030  169.389   16.924  193.160   23.732  144.789   24.142  129.463   8.0358  111.866   9.5040 17.59720 12.44590 
1 1 1    4   24    2 o   34.796   8.9263   14.436   7.1546   17.392   12.426   12.969   8.7508   39.185   12.370   33.627   10.345 5.558247 16.12551 
1 1 1    4   24    3 o  201.239   7.0261  465.341   32.364  516.239   45.518  413.303   46.025  211.775   9.3993  189.317   10.648 22.45808 14.20293 
1 1 1    4   24    4 o  260.700   11.256  783.081   67.114   0.0000   0.0000  783.081   67.114  ?   ?   260.700   11.256 0.000000 11.25640 
1 1 1    4   24    5 o  237.198   10.726  648.257   58.174   0.0000   0.0000  648.257   58.174  ?   ?   237.198   10.726 0.000000 10.72618 
1 1 1    4   24    6 o   79.840   6.2919   73.601   11.423  103.330   16.404   45.611   15.916   94.561   7.6319   61.963   11.632 32.59803 13.91224 
1 1 1    4   24    7 o  221.726   7.1490  564.981   36.291  541.494   50.109  590.889   52.629  216.778   10.111  226.464   10.163 -9.685913 14.33626 
1 1 1    4   24    8 o  230.436   7.3229  610.330   38.635  618.117   53.222  601.655   56.174  231.624   10.047  228.426   10.758 3.197418 14.71975 
1 1 1    4   24    9 o  587.214   14.164  3980.06  190.668  4002.11  267.535  3957.29  271.807  586.523   19.926  583.034   20.367 3.489380 28.49369 
1 1 1    4   24   10 o  174.364   6.5276  349.525   26.046  350.757   35.417  348.074   38.437  174.450   8.8855  173.689   9.6919 0.7610931 13.14854 
1 1 1    4   24   11 o  293.292   11.586  992.806   77.748  992.806   77.748   0.0000   0.0000  293.292   11.586  ?   ?  0.000000 11.58629 
1 1 1    4   24   12 o  217.718   7.4417  545.249   37.088  545.249   37.088   0.0000   0.0000  217.718   7.4417  ?   ?  0.000000 7.441741 
1 1 1    4   24   13 o  284.099   8.4806  929.048   55.171  929.048   55.171   0.0000   0.0000  284.099   8.4806  ?   ?  0.000000 8.480640 
1 1 1    4   24   14 o  306.562   8.9102  1082.39   62.553  1082.39   62.553   0.0000   0.0000  306.562   8.9102  ?   ?  0.000000 8.910249 
1 1 1    4   24   15 o  359.415   14.693  1500.05  120.803  1500.05  120.803   0.0000   0.0000  359.415   14.693  ?   ?  0.000000 14.69260 
1 1 1    4   24   16 o  339.999   14.230  1342.55  110.664  1342.55  110.664   0.0000   0.0000  339.999   14.230  ?   ?  0.000000 14.22951 
1 1 1    4   24   17 o  174.958   9.2614  353.697   37.013  353.697   37.013   0.0000   0.0000  174.958   9.2614  ?   ?  0.000000 9.261419 
1 1 1    4   25    0 o   62.542   8.9952   45.866   12.526   45.866   12.526   0.0000   0.0000   62.542   8.9952  ?   ?  0.000000 8.995228 
1 1 1    4   25    1 f  162.626   6.6007  304.070   24.557  307.050   34.043  300.836   35.459  163.197   9.1359  161.480   9.6223 1.716400 13.26849 
1 1 1    4   25    2 o  209.467   7.0890  504.322   33.992  556.998   47.500  449.031   48.665  219.920   9.4436  197.259   10.803 22.66132 14.34864 
1 1 1    4   25    3 o  378.811   10.055  1651.47   87.243  1897.57  122.442  1397.69  124.340  405.499   13.189  347.444   15.651 58.05453 20.46731 
1 1 1    4   25    4 o  309.746   8.7546  1103.45   62.102  1250.37   86.874  949.914   88.809  329.340   11.524  286.669   13.552 42.67117 17.78968 
1 1 1    4   25    5 o  259.093   11.239  774.301   66.598   0.0000   0.0000  774.301   66.598  ?   ?   259.093   11.239 0.000000 11.23928 
1 1 1    4   25    6 o  219.668   10.384  556.508   52.143   0.0000   0.0000  556.508   52.143  ?   ?   219.668   10.384 0.000000 10.38401 
1 1 1    4   25    7 o   45.244   7.0251   24.062   7.0501   23.224   10.745   24.695   9.3421   44.043   10.740   45.523   9.2673 -1.480053 14.18582 
1 1 1    4   25    8 o  387.175   10.170  1726.59   90.184  1831.05  125.794  1616.13  129.360  397.918   13.811  373.470   15.141 24.44788 20.49352 
1 1 1    4   25    9 o   99.532   5.7895  114.097   13.153  110.060   17.831  118.915   19.481   97.527   8.0468  101.352   8.4615 -3.824852 11.67682 
1 1 1    4   25   10 o  540.204   13.091  3370.75  162.118  3216.86  226.957  3531.08  231.655  525.238   18.880  550.565   18.380 -25.32751 26.34889 
1 1 1    4   25   11 o  102.568   5.7611  121.156   13.492  108.325   18.071  137.314   20.279   96.711   8.2291  108.974   8.1774 -12.26257 11.60118 
1 1 1    4   25   12 o  110.114   7.9145  140.137   19.845  140.137   19.845   0.0000   0.0000  110.114   7.9145  ?   ?  0.000000 7.914484 
1 1 1    4   25   13 o  224.061   7.4863  577.812   38.399  577.812   38.399   0.0000   0.0000  224.061   7.4863  ?   ?  0.000000 7.486331 
1 1 1    4   25   14 o  254.762   8.0611  747.439   47.020  747.439   47.020   0.0000   0.0000  254.762   8.0611  ?   ?  0.000000 8.061100 
1 1 1    4   25   15 o  180.280   6.8580  374.137   28.291  374.137   28.291   0.0000   0.0000  180.280   6.8580  ?   ?  0.000000 6.858009 
1 1 1    4   25   16 o  284.151   12.972  937.721   84.276  937.721   84.276   0.0000   0.0000  284.151   12.972  ?   ?  0.000000 12.97192 
1 1 1    4   25   18 o   33.714   6.7872   13.542   5.0640   13.542   5.0640   0.0000   0.0000   33.714   6.7872  ?   ?  0.000000 6.787178 
1 1 1    4   26    0 o  537.381   13.118  3333.39  161.608  3323.40  227.452  3343.58  229.662  534.381   18.595  535.948   18.721 -1.567017 26.38684 
1 1 1    4   26    1 o  179.922   9.3644  373.382   38.492  373.382   38.492   0.0000   0.0000  179.922   9.3644  ?   ?  0.000000 9.364434 
1 1 1    4   26    2 f  109.527   6.4738  138.219   16.182  132.284   22.121  145.052   23.735  106.862   9.1169  111.909   9.3367 -5.046700 13.04963 
1 1 1    4   26    3 o  230.642   7.3787  611.748   38.964  656.505   54.317  564.304   55.924  238.626   9.9512  221.045   11.071 17.58099 14.88627 
1 1 1    4   26    4 o  318.398   8.8322  1166.75   64.405  1207.59   89.979  1123.84   92.227  323.344   12.161  311.757   12.933 11.58676 17.75196 
1 1 1    4   26    5 o  128.336   6.2322  189.546   18.281  235.648   25.649  141.954   26.061  142.977   7.8557  110.544   10.406 32.43323 13.03843 
1 1 1    4   26    6 o   99.802   8.6054  115.391   19.496   0.0000   0.0000  115.391   19.496  ?   ?    99.802   8.6054 0.000000 8.605395 
1 1 1    4   26    7 o  176.934   9.5782  361.407   38.705   0.0000   0.0000  361.407   38.705  ?   ?   176.934   9.5782 0.000000 9.578181 
1 1 1    4   26    8 o  322.561   8.9365  1198.15   66.018  1258.79   91.854  1133.35   94.949  329.985   12.163  312.833   13.270 17.15253 18.00093 
1 1 1    4   26    9 o  355.342   9.5720  1455.12   77.903  1539.49  108.333  1364.78  112.106  364.693   12.979  342.991   14.289 21.70215 19.30333 
1 1 1    4   26   10 o  187.795   6.7066  405.725   28.826  412.215   39.300  398.166   42.411  189.005   9.0970  185.618   10.004 3.386902 13.52149 
1 1 1    4   26   11 o  220.497   7.2320  559.502   36.507  593.449   49.882  520.347   53.571  226.755   9.6178  212.061   11.058 14.69392 14.65541 
1 1 1    4   26   12 o  217.275   9.7610  545.219   48.495  545.219   48.495   0.0000   0.0000  217.275   9.7610  ?   ?  0.000000 9.761019 
1 1 1    4   26   13 o  145.258   8.3636  243.690   27.733  243.690   27.733   0.0000   0.0000  145.258   8.3636  ?   ?  0.000000 8.363619 
1 1 1    4   26   14 o  171.938   6.8826  340.464   27.073  340.464   27.073   0.0000   0.0000  171.938   6.8826  ?   ?  0.000000 6.882585 
1 1 1    4   26   15 o  397.222   10.321  1823.64   93.902  1823.64   93.902   0.0000   0.0000  397.222   10.321  ?   ?  0.000000 10.32070 
1 1 1    4   26   17 o  265.204   12.692  818.663   76.939  818.663   76.939   0.0000   0.0000  265.204   12.692  ?   ?  0.000000 12.69198 
1 1 1    4   26   18 o  162.145   7.0289  303.218   26.065  303.218   26.065   0.0000   0.0000  162.145   7.0289  ?   ?  0.000000 7.028938 
1 1 1    4   27    0 o  354.470   9.5182  1447.80   77.275  1470.55  108.225  1424.13  110.375  356.370   13.270  350.558   13.761 5.811676 19.11740 
1 1 1    4   27    1 o  157.751   6.5129  286.330   23.502  279.658   32.383  293.755   34.163  155.612   9.1177  159.464   9.3868 -3.851959 13.08603 
1 1 1    4   27    2 o  231.618   10.348  619.433   54.809  619.433   54.809   0.0000   0.0000  231.618   10.348  ?   ?  0.000000 10.34846 
1 1 1    4   27    3 o  164.893   6.5555  312.823   24.731  287.505   33.823  341.910   36.253  157.747   9.3956  172.096   9.2227 -14.34985 13.16572 
1 1 1    4   27    4 o  520.091   12.918  3127.19  154.020  3479.46  216.517  2766.34  219.139  546.490   17.304  486.041   19.708 60.44922 26.22715 
1 1 1    4   27    5 o  253.118   7.7272  737.362   44.785  781.065   62.233  690.417   64.500  260.085   10.459  244.302   11.550 15.78386 15.58155 
1 1 1    4   27    6 o  191.186   6.8090  420.550   29.795  445.866   41.299  393.071   43.027  196.566   9.1904  184.384   10.219 12.18277 13.74400 
1 1 1    4   27    7 o  203.740   10.095  479.650   47.002   0.0000   0.0000  479.650   47.002  ?   ?   203.740   10.095 0.000000 10.09477 
1 1 1    4   27    8 o  128.850   8.9172  192.069   26.177   0.0000   0.0000  192.069   26.177  ?   ?   128.850   8.9172 0.000000 8.917249 
1 1 1    4   27    9 o  283.284   8.3263  924.419   54.013  1036.53   74.797  802.244   78.082  299.463   10.914  262.929   12.995 36.53391 16.96951 
1 1 1    4   27   10 o  289.828   8.3857  967.818   55.657  1028.51   76.839  900.834   80.727  298.175   11.261  278.682   12.669 19.49255 16.95071 
1 1 1    4   27   11 o  306.402   8.6786  1082.19   60.898  1133.04   84.059  1026.03   88.347  312.798   11.743  297.296   12.994 15.50262 17.51457 
1 1 1    4   27   12 o  236.678   10.224  647.875   55.339  647.875   55.339   0.0000   0.0000  236.678   10.224  ?   ?  0.000000 10.22355 
1 1 1    4   27   13 o  331.882   12.656  1279.18   96.114  1279.18   96.114   0.0000   0.0000  331.882   12.656  ?   ?  0.000000 12.65615 
1 1 1    4   27   14 o  257.450   10.763  767.872   63.380  767.872   63.380   0.0000   0.0000  257.450   10.763  ?   ?  0.000000 10.76261 
1 1 1    4   27   16 o  433.525   11.711  2181.69  116.276  2181.69  116.276   0.0000   0.0000  433.525   11.711  ?   ?  0.000000 11.71051 
1 1 1    4   27   17 o  255.102   12.558  758.516   73.215  758.516   73.215   0.0000   0.0000  255.102   12.558  ?   ?  0.000000 12.55809 
1 1 1    4   27   18 o  252.503   12.528  743.675   72.291  743.675   72.291   0.0000   0.0000  252.503   12.528  ?   ?  0.000000 12.52781 
1 1 1    4   27   19 o  169.216   11.008  333.578   42.469  333.578   42.469   0.0000   0.0000  169.216   11.008  ?   ?  0.000000 11.00759 
1 1 1    4   28    0 o  266.222   7.9486  816.203   48.456  795.389   67.462  838.385   69.645  262.185   11.250  269.177   11.311 -6.992004 15.95368 
1 1 1    4   28    1 o  316.682   8.8505  1155.83   64.189  1218.81   89.627  1089.52   91.972  324.446   12.071  306.448   13.122 17.99823 17.83008 
1 1 1    4   28    2 o  132.460   6.3830  202.073   19.325  213.223   26.669  189.745   28.043  135.817   8.6099  127.948   9.6314 7.869057 12.91874 
1 1 1    4   28    3 o  329.545   12.700  1258.78   95.766  1258.78   95.766   0.0000   0.0000  329.545   12.700  ?   ?  0.000000 12.70024 
1 1 1    4   28    4 o  117.030   8.6465  158.551   23.034  158.551   23.034   0.0000   0.0000  117.030   8.6465  ?   ?  0.000000 8.646545 
1 1 1    4   28    5 o   72.495   6.7593   60.931   11.104   63.702   14.962   57.534   16.566   73.822   9.0290   69.816   10.691 4.006584 13.99334 
1 1 1    4   28    6 o  163.243   6.4894  306.743   24.237  337.933   33.589  272.862   35.007  171.092   8.5912  153.485   10.004 17.60739 13.18660 
1 1 1    4   28    7 o  233.933   7.4536  630.160   39.921  688.923   55.321  566.306   57.667  244.188   9.9030  221.054   11.418 23.13313 15.11446 
1 1 1    4   28    8 o  225.704   10.585  589.541   54.617   0.0000   0.0000  589.541   54.617  ?   ?   225.704   10.585 0.000000 10.58519 
1 1 1    4   28    9 o   92.909   8.7526  100.338   18.422   0.0000   0.0000  100.338   18.422  ?   ?    92.909   8.7526 0.000000 8.752585 
1 1 1    4   28   10 o  368.492   13.691  1579.90  115.453  1579.90  115.453   0.0000   0.0000  368.492   13.691  ?   ?  0.000000 13.69100 
1 1 1    4   28   11 o  161.847   6.4001  301.662   23.699  311.973   32.115  289.332   35.118  164.294   8.5562  158.006   9.7425 6.288162 12.96628 
1 1 1    4   28   12 o  236.888   10.242  649.849   55.488  649.849   55.488   0.0000   0.0000  236.888   10.242  ?   ?  0.000000 10.24197 
1 1 1    4   28   13 o  158.811   8.6482  291.782   31.366  291.782   31.366   0.0000   0.0000  158.811   8.6482  ?   ?  0.000000 8.648243 
1 1 1    4   28   15 o  231.666   7.7935  619.363   41.331  619.363   41.331   0.0000   0.0000  231.666   7.7935  ?   ?  0.000000 7.793545 
1 1 1    4   28   16 o  126.151   6.5782  183.677   18.958  183.677   18.958   0.0000   0.0000  126.151   6.5782  ?   ?  0.000000 6.578203 
1 1 1    4   28   17 o   68.214   6.3362   54.010   9.7952   54.010   9.7952   0.0000   0.0000   68.214   6.3362  ?   ?  0.000000 6.336210 
1 1 1    4   28   18 f  146.943   10.869  251.908   36.353  251.908   36.353   0.0000   0.0000  146.943   10.869  ?   ?  0.000000 10.86859 
1 1 1    4   28   19 o  199.833   7.6979  461.458   35.199  461.458   35.199   0.0000   0.0000  199.833   7.6979  ?   ?  0.000000 7.697933 
1 1 1    4   29    0 o  170.860   6.6805  336.187   26.116  375.400   36.027  292.763   37.913  180.275   8.7437  158.864   10.469 21.41136 13.63974 
1 1 1    4   29    1 o  109.546   6.3876  138.411   15.972  150.331   21.503  123.743   23.854  113.950   8.2884  103.027   10.235 10.92288 13.17002 
1 1 1    4   29    2 o  195.388   6.9599  439.634   31.125  437.160   42.896  442.385   45.230  194.419   9.6548  195.494   10.127 -1.074509 13.99178 
1 1 1    4   29    3 o  311.314   8.7685  1117.80   62.516  1172.67   87.108  1059.51   89.774  318.027   11.969  301.960   12.999 16.06732 17.67051 
1 1 1    4   29    4 o  269.728   11.181  842.765   68.986  842.765   68.986   0.0000   0.0000  269.728   11.181  ?   ?  0.000000 11.18088 
1 1 1    4   29    5 o   87.685   8.7529   89.486   17.360   89.486   17.360   0.0000   0.0000   87.685   8.7529  ?   ?  0.000000 8.752913 
1 1 1    4   29    6 o  116.976   6.2629  157.751   16.733  165.873   22.679  148.046   24.791  119.702   8.3162  112.848   9.6765 6.854630 12.75906 
1 1 1    4   29    7 o  317.148   8.9094  1160.89   64.711  1285.02   90.088  1028.57   93.012  332.825   11.826  297.108   13.693 35.71756 18.09295 
1 1 1    4   29    8 o   84.366   6.1404   82.259   11.795   92.725   16.643   71.700   16.717   89.329   8.2192   78.244   9.5154 11.08468 12.57365 
1 1 1    4   29    9 o  117.507   8.8568  160.184   23.683   0.0000   0.0000  160.184   23.683  ?   ?   117.507   8.8568 0.000000 8.856780 
1 1 1    4   29   10 o  125.965   9.0146  184.060   25.859   0.0000   0.0000  184.060   25.859  ?   ?   125.965   9.0146 0.000000 9.014597 
1 1 1    4   29   11 o   72.328   8.5987   61.194   13.978   61.194   13.978   0.0000   0.0000   72.328   8.5987  ?   ?  0.000000 8.598659 
1 1 1    4   29   12 o  118.420   5.9917  161.686   16.213  172.914   21.798  147.783   24.256  122.229   7.8203  112.688   9.4772 9.540550 12.28722 
1 1 1    4   29   14 o  122.674   6.3596  173.656   17.824  173.656   17.824   0.0000   0.0000  122.674   6.3596  ?   ?  0.000000 6.359646 
1 1 1    4   29   15 o  145.222   8.5431  244.399   28.316  244.399   28.316   0.0000   0.0000  145.222   8.5431  ?   ?  0.000000 8.543080 
1 1 1    4   29   16 o   72.912   6.5680   61.708   10.861   61.708   10.861   0.0000   0.0000   72.912   6.5680  ?   ?  0.000000 6.567963 
1 1 1    4   29   17 o  179.971   7.2120  374.042   29.695  374.042   29.695   0.0000   0.0000  179.971   7.2120  ?   ?  0.000000 7.212027 
1 1 1    4   29   18 o  187.001   7.4525  404.135   31.884  404.135   31.884   0.0000   0.0000  187.001   7.4525  ?   ?  0.000000 7.452533 
1 1 1    4   30    0 o  168.440   6.7134  326.964   25.871  321.479   35.577  333.120   37.689  166.598   9.3531  169.523   9.7391 -2.925232 13.50298 
1 1 1    4   30    1 o  125.642   6.4685  182.057   18.568  189.186   25.327  173.772   27.304  127.774   8.6983  122.245   9.8257 5.529213 13.12269 
1 1 1    4   30    2 o   65.874   7.1990   50.544   10.695   42.441   14.017   61.833   16.544   59.693   10.633   72.428   10.250 -12.73485 14.76899 
1 1 1    4   30    3 f  198.349   6.9295  453.346   31.460  439.894   43.350  468.316   45.729  194.877   9.7343  201.042   9.9530 -6.164978 13.92188 
1 1 1    4   30    4 o  250.968   7.7625  726.393   44.606  780.682   61.864  667.607   64.376  259.559   10.418  239.633   11.755 19.92593 15.70694 
1 1 1    4   30    5 o  144.863   8.7810  243.034   29.024  243.034   29.024   0.0000   0.0000  144.863   8.7810  ?   ?  0.000000 8.781012 
1 1 1    4   30    6 o  179.910   9.2384  374.790   37.975  374.790   37.975   0.0000   0.0000  179.910   9.2384  ?   ?  0.000000 9.238448 
1 1 1    4   30    7 o   44.176   7.9929   23.183   7.7966   25.026   10.864   21.226   11.195   45.595   10.596   42.080   11.348 3.514923 15.52582 
1 1 1    4   30    8 o  253.207   7.7579  739.743   44.979  781.998   62.222  693.497   65.094  259.651   10.475  244.142   11.664 15.50861 15.67724 
1 1 1    4   30    9 o  155.117   6.4548  277.378   22.903  329.159   31.390  218.430   33.492  168.728   8.1392  136.873   10.760 31.85515 13.49193 
1 1 1    4   30   11 o   22.771   8.4827   4.5501   5.9271   0.0000   0.0000   4.5501   5.9271  ?   ?    22.771   8.4827 0.000000 8.482712 
1 1 1    4   30   12 o  145.903   9.3378  247.229   31.069   0.0000   0.0000  247.229   31.069  ?   ?   145.903   9.3378 0.000000 9.337821 
1 1 1    4   30   13 o  231.738   10.213  623.695   54.123  623.695   54.123   0.0000   0.0000  231.738   10.213  ?   ?  0.000000 10.21307 
1 1 1    4   30   14 o  113.023   8.0442  148.206   20.706  148.206   20.706   0.0000   0.0000  113.023   8.0442  ?   ?  0.000000 8.044250 
1 1 1    4   30   15 o   42.670   8.3815   21.758   7.9060   21.758   7.9060   0.0000   0.0000   42.670   8.3815  ?   ?  0.000000 8.381522 
1 1 1    4   30   16 o   75.512   8.2561   66.666   14.059   66.666   14.059   0.0000   0.0000   75.512   8.2561  ?   ?  0.000000 8.256078 
1 1 1    4   30   17 o  246.367   8.2472  702.623   46.513  702.623   46.513   0.0000   0.0000  246.367   8.2472  ?   ?  0.000000 8.247184 
1 1 1    4   30   18 o  102.026   7.0826  120.709   16.463  120.709   16.463   0.0000   0.0000  102.026   7.0826  ?   ?  0.000000 7.082591 
1 1 1    4   30   19 o   65.044   12.629   51.208   18.152   51.208   18.152   0.0000   0.0000   65.044   12.629  ?   ?  0.000000 12.62925 
1 1 1    4   31    0 o  189.619   10.151  417.552   43.963   0.0000   0.0000  417.552   43.963  ?   ?   189.619   10.151 0.000000 10.15072 
1 1 1    4   31    1 o  116.525   6.3334  156.715   16.855  163.543   22.966  148.745   24.813  118.724   8.4944  112.987   9.6726 5.736816 12.87297 
1 1 1    4   31    2 o   70.110   6.9998   57.173   11.100   59.234   14.533   54.287   17.197   71.022   9.1374   67.463   11.534 3.558716 14.71473 
1 1 1    4   31    3 o  207.645   7.0740  497.276   33.624  497.562   46.407  496.959   48.786  207.120   9.8016  206.862   10.320 0.2574310 14.23298 
1 1 1    4   31    4 o   20.227   8.5573   0.2949   6.8417   12.674   9.5495 -12.7605   9.8069   33.564   10.871   18.036   8.5928 15.52780 13.85671 
1 1 1    4   31    5 o   74.704   6.7627   64.786   11.456   59.749   15.313   71.187   17.264   71.236   9.6231   77.810   9.9028 -6.574089 13.80835 
1 1 1    4   31    6 o  152.808   8.8565  270.712   30.892  270.712   30.892   0.0000   0.0000  152.808   8.8565  ?   ?  0.000000 8.856491 
1 1 1    4   31    7 o  133.352   8.6157  206.268   26.198  206.268   26.198   0.0000   0.0000  133.352   8.6157  ?   ?  0.000000 8.615746 
1 1 1    4   31    8 f  421.108   10.983  2060.37  105.936  2249.47  148.033  1861.87  151.666  437.654   14.776  396.789   16.711 40.86548 22.30663 
1 1 1    4   31    9 o  209.372   9.7564  508.787   46.699  508.787   46.699   0.0000   0.0000  209.372   9.7564  ?   ?  0.000000 9.756404 
1 1 1    4   31   10 o  118.077   6.1262  160.908   16.526  168.131   22.702  152.767   24.103  120.372   8.2773  114.532   9.2590 5.839272 12.41948 
1 1 1    4   31   11 o  205.180   10.369  489.690   48.612   0.0000   0.0000  489.690   48.612  ?   ?   205.180   10.369 0.000000 10.36866 
1 1 1    4   31   12 o  278.073   8.2474  894.141   52.517  938.167   72.369  845.166   76.328  283.825   11.144  268.853   12.418 14.97235 16.68520 
1 1 1    4   31   13 o  292.240   11.745  996.863   78.526  996.863   78.526   0.0000   0.0000  292.240   11.745  ?   ?  0.000000 11.74513 
1 1 1    4   31   14 o  158.040   6.8544  288.518   24.774  288.518   24.774   0.0000   0.0000  158.040   6.8544  ?   ?  0.000000 6.854391 
1 1 1    4   31   15 o  148.203   6.7431  253.797   22.850  253.797   22.850   0.0000   0.0000  148.203   6.7431  ?   ?  0.000000 6.743123 
1 1 1    4   31   16 o  282.205   11.733  932.162   75.742  932.162   75.742   0.0000   0.0000  282.205   11.733  ?   ?  0.000000 11.73339 
1 1 1    4   31   17 o  112.533   7.1126  146.810   18.255  146.810   18.255   0.0000   0.0000  112.533   7.1126  ?   ?  0.000000 7.112599 
1 1 1    4   31   18 o  114.399   7.1560  151.794   18.673  151.794   18.673   0.0000   0.0000  114.399   7.1560  ?   ?  0.000000 7.155963 
1 1 1    4   31   19 o  142.711   7.3525  236.270   23.973  236.270   23.973   0.0000   0.0000  142.711   7.3525  ?   ?  0.000000 7.352535 
1 1 1    4   31   20 o   56.901   10.508   39.038   13.202   39.038   13.202   0.0000   0.0000   56.901   10.508  ?   ?  0.000000 10.50832 
1 1 1    4   32    0 o  308.892   12.693  1116.14   89.689   0.0000   0.0000  1116.14   89.689  ?   ?   308.892   12.693 0.000000 12.69292 
1 1 1    4   32    1 o  306.203   12.616  1096.43   88.367   0.0000   0.0000  1096.43   88.367  ?   ?   306.203   12.616 0.000000 12.61574 
1 1 1    4   32    2 o  264.603   7.9923  809.210   48.425  817.583   67.191  800.159   69.854  264.964   11.086  261.901   11.664 3.063477 16.09191 
1 1 1    4   32    3 o  117.741   6.3644  160.106   17.114  170.977   23.519  147.871   24.952  121.333   8.5094  112.550   9.7673 8.783051 12.95412 
1 1 1    4   32    4 o   42.643   8.9981   21.820   8.5193   17.457   10.836   28.882   13.786   38.472   11.444   48.832   12.318 -10.35919 16.81368 
1 1 1    4   32    5 o  205.715   7.0679  488.475   33.282  509.720   45.736  464.560   48.523  209.550   9.5457  199.726   10.636 9.823700 14.29160 
1 1 1    4   32    6 o  180.518   6.7667  376.064   27.953  403.408   38.438  345.371   40.724  186.492   9.0175  172.189   10.365 14.30356 13.73847 
1 1 1    4   32    7 o  257.521   10.895  772.274   64.176  772.274   64.176   0.0000   0.0000  257.521   10.895  ?   ?  0.000000 10.89547 
1 1 1    4   32    8 o  225.484   10.140  591.175   52.280  591.175   52.280   0.0000   0.0000  225.484   10.140  ?   ?  0.000000 10.13985 
1 1 1    4   32    9 f   72.462   6.5212   60.980   10.717   64.660   14.933   57.072   15.389   74.222   8.9576   69.466   9.9473 4.756020 13.38604 
1 1 1    4   32   10 f  241.036   11.111  677.584   61.230   0.0000   0.0000  677.584   61.230  ?   ?   241.036   11.111 0.000000 11.11096 
1 1 1    4   32   11 o   88.641   6.3344   90.983   12.787  129.213   17.784   50.066   18.399  105.548   7.3969   64.308   12.929 41.23911 14.89524 
1 1 1    4   32   12 o  272.671   11.917  869.961   74.313   0.0000   0.0000  869.961   74.313  ?   ?   272.671   11.917 0.000000 11.91732 
1 1 1    4   32   13 o  113.128   8.2830  148.867   21.332  148.867   21.332   0.0000   0.0000  113.128   8.2830  ?   ?  0.000000 8.282992 
1 1 1    4   32   14 o   70.180   6.5704   57.300   10.448   57.300   10.448   0.0000   0.0000   70.180   6.5704  ?   ?  0.000000 6.570365 
1 1 1    4   32   15 o  118.408   6.6801  162.308   18.059  162.308   18.059   0.0000   0.0000  118.408   6.6801  ?   ?  0.000000 6.680118 
1 1 1    4   32   16 o   75.814   7.8614   67.228   13.465   67.228   13.465   0.0000   0.0000   75.814   7.8614  ?   ?  0.000000 7.861440 
1 1 1    4   32   17 o  124.453   9.0285  180.996   25.583  180.996   25.583   0.0000   0.0000  124.453   9.0285  ?   ?  0.000000 9.028485 
1 1 1    4   32   18 o  109.650   7.3357  139.844   18.334  139.844   18.334   0.0000   0.0000  109.650   7.3357  ?   ?  0.000000 7.335715 
1 1 1    4   32   19 o   37.512   13.118   15.128   13.899   15.128   13.899   0.0000   0.0000   37.512   13.118  ?   ?  0.000000 13.11813 
1 1 1    4   33    0 o  116.715   6.5600  157.528   17.482  181.969   24.179  130.760   25.304  125.119   8.4799  105.510   10.605 19.60882 13.57882 
1 1 1    4   33    1 f   62.191   12.335   46.735   16.965   0.0000   0.0000   46.735   16.965  ?   ?    62.191   12.335 0.000000 12.33514 
1 1 1    4   33    2 f  174.935   10.019  356.527   40.011   0.0000   0.0000  356.527   40.011  ?   ?   174.935   10.019 0.000000 10.01898 
1 1 1    4   33    3 o   81.485   10.040   78.228   18.359   0.0000   0.0000   78.228   18.359  ?   ?    81.485   10.040 0.000000 10.04038 
1 1 1    4   33    4 o  143.464   6.4995  237.702   21.320  233.378   28.983  242.800   31.474  141.669   8.9703  144.373   9.5636 -2.703568 13.11215 
1 1 1    4   33    5 o  234.640   7.5524  636.444   40.572  692.311   56.064  575.017   58.787  243.949   10.046  221.734   11.606 22.21516 15.34991 
1 1 1    4   33    6 o  218.060   7.2464  549.408   36.174  538.571   49.760  561.553   52.680  215.083   10.120  219.505   10.499 -4.422287 14.58267 
1 1 1    4   33    7 o  121.990   8.6029  173.101   23.904  173.101   23.904   0.0000   0.0000  121.990   8.6029  ?   ?  0.000000 8.602914 
1 1 1    4   33    8 o   99.875   8.5408  116.296   19.367  116.296   19.367   0.0000   0.0000   99.875   8.5408  ?   ?  0.000000 8.540766 
1 1 1    4   33   10 o   44.549   7.7073   23.584   7.5863   38.962   11.056   9.9024   10.429   57.368   8.6777   31.563   11.331 25.80448 14.27221 
1 1 1    4   33   11 o  145.702   6.4731  245.335   21.567  295.371   29.610  188.797   31.476  159.539   8.1229  126.762   10.938 32.77660 13.62460 
1 1 1    4   33   12 o   28.063   8.3087   9.2559   5.7228   9.8507   9.1881   8.8788   7.3149   30.644   10.669   28.463   9.5285 2.181122 14.30448 
1 1 1    4   33   14 o  103.478   6.6588  124.150   15.712  124.150   15.712   0.0000   0.0000  103.478   6.6588  ?   ?  0.000000 6.658777 
1 1 1    4   33   15 o   92.593   7.5434   99.931   15.873   99.931   15.873   0.0000   0.0000   92.593   7.5434  ?   ?  0.000000 7.543409 
1 1 1    4   33   16 o  187.847   7.7436  409.933   33.275  409.933   33.275   0.0000   0.0000  187.847   7.7436  ?   ?  0.000000 7.743622 
1 1 1    4   33   17 o  119.397   9.0786  167.221   24.663  167.221   24.663   0.0000   0.0000  119.397   9.0786  ?   ?  0.000000 9.078619 
1 1 1    4   33   18 o  111.931   9.3541  147.588   23.783  147.588   23.783   0.0000   0.0000  111.931   9.3541  ?   ?  0.000000 9.354149 
1 1 1    4   33   19 o   20.664   9.3382  -4.7750   9.4342  -4.7750   9.4342   0.0000   0.0000   20.664   9.3382  ?   ?  0.000000 9.338174 
1 1 1    4   33   20 o   47.218   13.351   27.736   15.092   27.736   15.092   0.0000   0.0000   47.218   13.351  ?   ?  0.000000 13.35064 
1 1 1    4   33   21 o   52.688   12.801   34.866   15.307   34.866   15.307   0.0000   0.0000   52.688   12.801  ?   ?  0.000000 12.80073 
1 1 1    4   34    0 o  159.112   6.6223  292.599   24.102  280.167   32.998  306.817   35.290  155.059   9.3261  162.233   9.5307 -7.173965 13.33453 
1 1 1    4   34    1 o  283.303   8.3537  930.368   54.195  975.601   75.433  882.112   77.912  288.724   11.419  273.994   12.437 14.73013 16.88392 
1 1 1    4   34    2 f  145.897   9.6112  248.377   31.967   0.0000   0.0000  248.377   31.967  ?   ?   145.897   9.6112 0.000000 9.611201 
1 1 1    4   34    3 o   56.376   12.742   38.732   16.080   0.0000   0.0000   38.732   16.080  ?   ?    56.376   12.742 0.000000 12.74244 
1 1 1    4   34    4 o  232.290   7.4675  624.285   39.714  621.129   54.746  627.790   57.697  230.708   10.378  231.737   10.891 -1.028305 15.04388 
1 1 1    4   34    5 o  102.304   6.4574  121.191   15.067  121.873   19.977  120.290   22.946  102.195   8.6072  101.206   10.021 0.9889069 13.21036 
1 1 1    4   34    6 o   67.971   9.7293   54.759   14.728   54.759   14.728   0.0000   0.0000   67.971   9.7293  ?   ?  0.000000 9.729311 
1 1 1    4   34    7 f  171.152   6.6590  338.589   26.077  344.564   35.701  331.755   38.181  172.044   9.0842  168.556   9.9249 3.487885 13.45460 
1 1 1    4   34    8 o   95.671   9.3849  107.365   20.318   0.0000   0.0000  107.365   20.318  ?   ?    95.671   9.3849 0.000000 9.384899 
1 1 1    4   34    9 o   19.492   8.8875  -5.5638   8.7832  -5.5638   8.7832   0.0000   0.0000   19.492   8.8875  ?   ?  0.000000 8.887462 
1 1 1    4   34   10 o  119.043   6.3553  163.993   17.281  186.269   23.591  138.202   25.384  126.513   8.1781  108.369   10.343 18.14395 13.18574 
1 1 1    4   34   11 o   81.962   6.0947   77.914   11.370   70.714   15.824   85.596   16.347   77.490   9.0799   85.490   8.4514 -8.000145 12.40453 
1 1 1    4   34   12 o  192.123   6.9916  427.383   30.742  435.228   41.719  418.062   45.475  193.082   9.4539  188.807   10.548 4.274689 14.16487 
1 1 1    4   34   13 o   62.525   8.9259   46.377   12.431   46.377   12.431   0.0000   0.0000   62.525   8.9259  ?   ?  0.000000 8.925924 
1 1 1    4   34   14 o  136.952   12.192  223.208   37.877  223.208   37.877   0.0000   0.0000  136.952   12.192  ?   ?  0.000000 12.19180 
1 1 1    4   34   15 o  100.900   7.1968  118.636   16.538  118.636   16.538   0.0000   0.0000  100.900   7.1968  ?   ?  0.000000 7.196828 
1 1 1    4   34   16 o   46.673   10.230   26.562   10.642   26.562   10.642   0.0000   0.0000   46.673   10.230  ?   ?  0.000000 10.22961 
1 1 1    4   34   17 f   84.019   7.5624   82.817   14.410   82.817   14.410   0.0000   0.0000   84.019   7.5624  ?   ?  0.000000 7.562403 
1 1 1    4   34   18 o   57.350   11.043   40.297   13.992   40.297   13.992   0.0000   0.0000   57.350   11.043  ?   ?  0.000000 11.04313 
1 1 1    4   34   19 o  143.353   12.082  248.862   39.336  248.862   39.336   0.0000   0.0000  143.353   12.082  ?   ?  0.000000 12.08197 
1 1 1    4   34   20 o  172.647   10.501  357.068   41.366  357.068   41.366   0.0000   0.0000  172.647   10.501  ?   ?  0.000000 10.50145 
1 1 1    4   34   21 o  101.690   7.5572  121.986   17.491  121.986   17.491   0.0000   0.0000  101.690   7.5572  ?   ?  0.000000 7.557189 
1 1 1    4   35    0 o  131.706   6.5809  200.833   19.807  208.041   26.732  192.059   29.493  133.543   8.7808  127.913   10.141 5.630135 13.41399 
1 1 1    4   35    1 o   45.471   9.6276   24.964   9.7228   36.211   13.514   12.897   13.999   54.669   11.161   36.088   13.105 18.58121 17.21375 
1 1 1    4   35    2 o   42.755   10.134   22.165   9.7799   36.823   12.994   3.0113   14.853   55.250   10.645   30.704   12.773 24.54642 16.62755 
1 1 1    4   35    3 o  104.933   6.6429  127.681   15.898  134.844   21.457  118.963   23.672  107.394   8.7922  100.415   10.435 6.979797 13.64541 
1 1 1    4   35    4 f   44.374   13.263   23.601   14.528   0.0000   0.0000   23.601   14.528  ?   ?    44.374   13.263 0.000000 13.26285 
1 1 1    4   35    6 o  104.135   6.3020  125.632   14.974  129.090   20.673  121.814   21.719  105.076   8.6588  101.871   9.4064 3.205765 12.78498 
1 1 1    4   35    7 o   62.777   10.657   47.297   14.788   0.0000   0.0000   47.297   14.788  ?   ?    62.777   10.657 0.000000 10.65661 
1 1 1    4   35    8 o   57.609   7.3804   39.030   9.5234   40.592   13.009   37.225   13.980   58.167   10.123   55.366   11.395 2.801468 15.24181 
1 1 1    4   35    9 o  173.723   6.7441  349.449   26.807  353.893   36.456  344.217   39.556  174.088   9.1672  171.343   10.115 2.745193 13.65125 
1 1 1    4   35   10 o  260.025   11.099  795.680   66.010  795.680   66.010   0.0000   0.0000  260.025   11.099  ?   ?  0.000000 11.09933 
1 1 1    4   35   11 o  135.677   6.5633  213.426   20.353  192.010   26.985  241.686   30.998  127.942   9.2633  143.543   9.4731 -15.60038 13.24948 
1 1 1    4   35   12 o   34.720   9.0207   14.590   7.2441   12.918   9.0385   17.593   12.113   33.348   10.553   38.688   12.213 -5.339485 16.14105 
1 1 1    4   35   13 o  187.602   9.7043  413.641   41.593  413.641   41.593   0.0000   0.0000  187.602   9.7043  ?   ?  0.000000 9.704254 
1 1 1    4   35   14 f   30.539   13.021   0.9931   16.054   0.9931   16.054   0.0000   0.0000   30.539   13.021  ?   ?  0.000000 13.02132 
1 1 1    4   35   15 o   40.968   14.607   18.235   17.298   18.235   17.298   0.0000   0.0000   40.968   14.607  ?   ?  0.000000 14.60658 
1 1 1    4   35   16 o   98.472   7.3947  113.682   16.571  113.682   16.571   0.0000   0.0000   98.472   7.3947  ?   ?  0.000000 7.394732 
1 1 1    4   35   17 o   56.810   8.8226   38.823   11.117   38.823   11.117   0.0000   0.0000   56.810   8.8226  ?   ?  0.000000 8.822603 
1 1 1    4   35   18 o   28.808   10.126   8.8917   8.2886   8.8917   8.2886   0.0000   0.0000   28.808   10.126  ?   ?  0.000000 10.12589 
1 1 1    4   35   19 o  154.190   12.329  291.406   43.217  291.406   43.217   0.0000   0.0000  154.190   12.329  ?   ?  0.000000 12.32914 
1 1 1    4   35   20 o   86.139   7.6245   87.965   14.901   87.965   14.901   0.0000   0.0000   86.139   7.6245  ?   ?  0.000000 7.624542 
1 1 1    4   35   21 o   78.628   12.538   77.895   21.842   77.895   21.842   0.0000   0.0000   78.628   12.538  ?   ?  0.000000 12.53829 
1 1 1    4   36    0 o   84.149   9.3203   83.561   17.678   83.561   17.678   0.0000   0.0000   84.149   9.3203  ?   ?  0.000000 9.320293 
1 1 1    4   36    1 o   26.864   11.635  -1.2708   13.201   0.0000   0.0000  -1.2708   13.201  ?   ?    26.864   11.635 0.000000 11.63460 
1 1 1    4   36    2 o   59.538   8.4211   41.992   11.173   51.087   14.944   30.461   16.826   65.316   10.323   49.849   14.098 15.46686 17.47304 
1 1 1    4   36    3 f   75.702   6.8544   66.840   11.767   52.615   15.764   84.739   17.682   66.190   10.758   84.773   9.2484 -18.58341 14.18681 
1 1 1    4   36    4 o  211.029   7.2479  516.532   35.011  511.203   48.048  522.566   51.122  208.799   10.068  210.851   10.610 -2.052200 14.62666 
1 1 1    4   36    5 o   35.263   12.637   12.744   12.965   0.0000   0.0000   12.744   12.965  ?   ?    35.263   12.637 0.000000 12.63694 
1 1 1    4   36    6 o  116.273   9.4290  158.902   24.917   0.0000   0.0000  158.902   24.917  ?   ?   116.273   9.4290 0.000000 9.428992 
1 1 1    4   36    7 o   66.176   9.3778   52.130   13.829   52.130   13.829   0.0000   0.0000   66.176   9.3778  ?   ?  0.000000 9.377818 
1 1 1    4   36    8 o   51.079   7.9199   31.020   8.9740   30.084   12.381   32.056   13.026   49.589   11.161   51.169   11.397 -1.579796 15.95180 
1 1 1    4   36    9 o   34.825   9.5077   14.662   7.8019   23.036   10.454   4.1331   11.722   43.408   10.599   28.312   11.515 15.09611 15.65050 
1 1 1    4   36   10 o   32.858   11.001   12.112   9.7501   12.112   9.7501   0.0000   0.0000   32.858   11.001  ?   ?  0.000000 11.00083 
1 1 1    4   36   11 o   96.996   8.6110  110.798   18.948  110.798   18.948   0.0000   0.0000   96.996   8.6110  ?   ?  0.000000 8.610971 
1 1 1    4   36   12 o  134.038   6.6631  209.068   20.410  204.528   27.413  214.715   30.573  131.707   9.1359  134.605   9.9787 -2.898041 13.52917 
1 1 1    4   36   13 o  141.647   9.1315  236.856   29.494  236.856   29.494   0.0000   0.0000  141.647   9.1315  ?   ?  0.000000 9.131535 
1 1 1    4   36   14 o   91.478   7.5091   98.375   15.609   98.375   15.609   0.0000   0.0000   91.478   7.5091  ?   ?  0.000000 7.509128 
1 1 1    4   36   15 o  109.316   12.771  146.852   31.403  146.852   31.403   0.0000   0.0000  109.316   12.771  ?   ?  0.000000 12.77146 
1 1 1    4   36   16 o   76.240   8.4070   69.268   14.450   69.268   14.450   0.0000   0.0000   76.240   8.4070  ?   ?  0.000000 8.406980 
1 1 1    4   36   17 o   31.817   10.250   11.936   8.4967   11.936   8.4967   0.0000   0.0000   31.817   10.250  ?   ?  0.000000 10.24963 
1 1 1    4   36   18 o   72.844   10.152   64.811   16.492   64.811   16.492   0.0000   0.0000   72.844   10.152  ?   ?  0.000000 10.15162 
1 1 1    4   36   20 o   79.595   7.8908   75.786   14.209   75.786   14.209   0.0000   0.0000   79.595   7.8908  ?   ?  0.000000 7.890760 
1 1 1    4   36   21 o   29.165   10.528   9.1222   9.0170   9.1222   9.0170   0.0000   0.0000   29.165   10.528  ?   ?  0.000000 10.52784 
1 1 1    4   37    0 o  110.579   6.6642  142.231   16.815  125.328   22.362  164.223   25.507  102.960   9.5844  117.995   9.5102 -15.03507 13.50203 
1 1 1    4   37    1 o  108.798   8.9353  139.286   22.090  139.286   22.090   0.0000   0.0000  108.798   8.9353  ?   ?  0.000000 8.935275 
1 1 1    4   37    2 o   88.872   9.0550   93.300   18.191   93.300   18.191   0.0000   0.0000   88.872   9.0550  ?   ?  0.000000 9.055000 
1 1 1    4   37    3 o  124.777   6.5076  180.857   18.550  159.577   24.762  208.073   28.004  116.348   9.3628  132.993   9.2428 -16.64498 13.15640 
1 1 1    4   37    4 o   62.303   7.6714   45.812   10.726   41.438   14.718   50.766   15.663   58.229   11.434   64.753   10.941 -6.523396 15.82525 
1 1 1    4   37    5 o  115.911   9.6186  158.740   25.329   0.0000   0.0000  158.740   25.329  ?   ?   115.911   9.6186 0.000000 9.618642 
1 1 1    4   37    6 o   97.196   9.6391  112.001   21.195   0.0000   0.0000  112.001   21.195  ?   ?    97.196   9.6391 0.000000 9.639097 
1 1 1    4   37    7 o  153.830   6.5791  275.018   23.148  284.816   31.671  263.782   33.915  155.667   8.9121  149.328   9.9644 6.339813 13.36841 
1 1 1    4   37    8 o   81.494   6.6686   77.611   12.350   79.733   16.624   74.997   18.448   81.981   8.9930   79.020   10.439 2.960892 13.77838 
1 1 1    4   37    9 o  122.155   6.7570  173.956   18.848  147.649   24.148  214.964   30.150  111.568   9.5329  134.620   9.8376 -23.05215 13.69868 
1 1 1    4   37   10 o   63.977   7.3867   48.350   10.635   39.468   13.617   62.239   17.029   56.736   10.865   71.665   10.692 -14.92898 15.24342 
1 1 1    4   37   11 o  146.898   6.7314  251.765   22.608  257.488   30.701  244.986   33.416  147.489   9.1250  143.265   10.242 4.224152 13.71736 
1 1 1    4   37   12 o   99.107   9.2262  117.085   20.721  117.085   20.721   0.0000   0.0000   99.107   9.2262  ?   ?  0.000000 9.226157 
1 1 1    4   37   13 o  112.922   9.1148  151.935   23.395  151.935   23.395   0.0000   0.0000  112.922   9.1148  ?   ?  0.000000 9.114767 
1 1 1    4   37   14 o   56.583   9.2482   38.913   11.582   38.913   11.582   0.0000   0.0000   56.583   9.2482  ?   ?  0.000000 9.248211 
1 1 1    4   37   15 o   63.439   8.4349   48.380   11.963   48.380   11.963   0.0000   0.0000   63.439   8.4349  ?   ?  0.000000 8.434915 
1 1 1    4   37   16 o  103.063   13.349  134.076   30.799  134.076   30.799   0.0000   0.0000  103.063   13.349  ?   ?  0.000000 13.34894 
1 1 1    4   37   17 o   62.944   8.9389   48.149   12.536   48.149   12.536   0.0000   0.0000   62.944   8.9389  ?   ?  0.000000 8.938866 
1 1 1    4   37   18 o   41.377   10.622   21.656   10.127   21.656   10.127   0.0000   0.0000   41.377   10.622  ?   ?  0.000000 10.62233 
1 1 1    4   37   19 o   99.928   7.7500  119.308   17.615  119.308   17.615   0.0000   0.0000   99.928   7.7500  ?   ?  0.000000 7.750044 
1 1 1    4   37   20 o   41.366   9.8763   21.646   9.2359   21.646   9.2359   0.0000   0.0000   41.366   9.8763  ?   ?  0.000000 9.876344 
1 1 1    4   37   21 o  121.393   7.8116  176.996   21.623  176.996   21.623   0.0000   0.0000  121.393   7.8116  ?   ?  0.000000 7.811611 
1 1 1    4   37   22 o   30.063   9.4743   11.103   7.2921   11.103   7.2921   0.0000   0.0000   30.063   9.4743  ?   ?  0.000000 9.474299 
1 1 1    4   38    0 o   94.052   6.6748  103.336   14.298  113.942   19.363   90.619   21.203   98.162   8.6945   86.672   10.913 11.49026 13.95280 
1 1 1    4   38    1 o  109.391   8.9278  141.523   22.194  141.523   22.194   0.0000   0.0000  109.391   8.9278  ?   ?  0.000000 8.927796 
1 1 1    4   38    2 f   87.873   9.1394   91.782   18.142   91.782   18.142   0.0000   0.0000   87.873   9.1394  ?   ?  0.000000 9.139403 
1 1 1    4   38    3 o   53.485   10.949   35.194   12.972   35.194   12.972   0.0000   0.0000   53.485   10.949  ?   ?  0.000000 10.94906 
1 1 1    4   38    4 f  182.804   10.375  397.877   43.300   0.0000   0.0000  397.877   43.300  ?   ?   182.804   10.375 0.000000 10.37510 
1 1 1    4   38    5 o   89.643   6.4629   93.884   13.192   95.753   17.807   91.609   19.640   89.839   8.7575   87.419   9.9788 2.420212 13.27669 
1 1 1    4   38    6 o   60.957   7.4352   44.022   10.175   59.228   14.056   27.280   14.749   70.394   8.9097   46.673   13.198 23.72042 15.92426 
1 1 1    4   38    7 o   38.644   14.446   15.083   17.219   0.0000   0.0000   15.083   17.219  ?   ?    38.644   14.446 0.000000 14.44585 
1 1 1    4   38    8 o   80.536   7.1258   76.348   13.020   76.910   16.276   75.350   21.700   80.218   9.0058   77.939   12.573 2.279007 15.46564 
1 1 1    4   38    9 o   18.540   8.4029  -4.0605   7.7061  -6.4315   9.0692   2.0971   14.615   19.287   8.8817   29.464   12.488 -10.17735 15.32437 
1 1 1    4   38   10 o   75.899   7.3305   68.124   12.596   61.744   16.406   77.284   19.659   71.145   10.364   79.409   11.102 -8.264839 15.18775 
1 1 1    4   38   11 o   29.751   10.363   9.7403   8.6698  -6.2019   11.367   31.910   13.405   22.215   10.122   50.282   11.828 -28.06731 15.56808 
1 1 1    4   38   12 o   53.719   11.485   36.278   13.715   36.278   13.715   0.0000   0.0000   53.719   11.485  ?   ?  0.000000 11.48539 
1 1 1    4   38   13 o   58.020   10.888   41.979   13.949   41.979   13.949   0.0000   0.0000   58.020   10.888  ?   ?  0.000000 10.88753 
1 1 1    4   38   14 o   33.843   10.746   13.886   9.3651   13.886   9.3651   0.0000   0.0000   33.843   10.746  ?   ?  0.000000 10.74590 
1 1 1    4   38   15 f   32.643   10.576   12.801   9.0384   12.801   9.0384   0.0000   0.0000   32.643   10.576  ?   ?  0.000000 10.57605 
1 1 1    4   38   16 o   36.432   14.404   12.302   17.806   12.302   17.806   0.0000   0.0000   36.432   14.404  ?   ?  0.000000 14.40446 
1 1 1    4   38   17 o   76.072   15.048   77.646   25.312   77.646   25.312   0.0000   0.0000   76.072   15.048  ?   ?  0.000000 15.04756 
1 1 1    4   38   18 o   91.058   10.060  102.610   20.651  102.610   20.651   0.0000   0.0000   91.058   10.060  ?   ?  0.000000 10.06044 
1 1 1    4   38   19 o   26.356   9.7710   7.0915   7.8462   7.0915   7.8462   0.0000   0.0000   26.356   9.7710  ?   ?  0.000000 9.770965 
1 1 1    4   38   20 o   72.018   10.847   66.010   17.353   66.010   17.353   0.0000   0.0000   72.018   10.847  ?   ?  0.000000 10.84703 
1 1 1    4   38   21 f   45.659   9.5870   26.559   9.7148   26.559   9.7148   0.0000   0.0000   45.659   9.5870  ?   ?  0.000000 9.586960 
1 1 1    4   38   22 o   34.659   12.258   14.804   12.162   14.804   12.162   0.0000   0.0000   34.659   12.258  ?   ?  0.000000 12.25837 
1 1 1    4   39    0 o   68.810   10.049   57.592   15.383   57.592   15.383   0.0000   0.0000   68.810   10.049  ?   ?  0.000000 10.04853 
1 1 1    4   39    1 o   29.089   10.145   9.2265   8.3092   7.2936   10.365   12.703   13.901   28.950   11.118   35.173   13.012 -6.223032 17.11490 
1 1 1    4   39    2 o   18.216   8.2329  -3.6353   7.3361 -10.5715   9.1261   9.0327   12.333   17.664   8.3790   31.662   12.136 -13.99820 14.74765 
1 1 1    4   39    4 f  144.861   8.9723  249.861   29.650  249.861   29.650   0.0000   0.0000  144.861   8.9723  ?   ?  0.000000 8.972327 
1 1 1    4   39    5 o   51.635   7.7548   32.019   8.8960   32.740   11.947   31.121   13.327   51.354   10.503   49.633   11.873 1.720924 15.85175 
1 1 1    4   39    6 o   34.234   10.447   14.256   8.9467   20.514   10.504  -2.2791   17.075   40.493   11.022   29.475   12.987 11.01791 17.03396 
1 1 1    4   39    7 o   33.116   10.469   13.172   8.8973   9.5413   10.471   22.600   16.874   30.663   11.302   42.943   14.473 -12.28075 18.36299 
1 1 1    4   39    8 o   70.592   13.184   63.503   20.551   0.0000   0.0000   63.503   20.551  ?   ?    70.592   13.184 0.000000 13.18374 
1 1 1    4   39    9 o   28.276   10.634   7.6189   9.3608   10.718   12.166   3.1206   14.656   32.550   12.148   29.772   12.556 2.777836 17.47079 
1 1 1    4   39   10 o   70.536   7.4675   59.313   11.892   46.097   15.365   79.057   18.780   60.497   11.499   80.187   10.466 -19.69039 15.54859 
1 1 1    4   39   11 o   42.697   9.5686   22.748   9.1335   8.9228   12.479   38.699   13.404   31.377   12.160   55.468   10.930 -24.09115 16.35015 
1 1 1    4   39   12 o   99.939   6.7853  118.068   15.453  106.282   20.763  132.705   23.138   93.238   9.8634  104.324   9.7891 -11.08579 13.89649 
1 1 1    4   39   13 o   40.327   12.117   20.757   12.102   20.757   12.102   0.0000   0.0000   40.327   12.117  ?   ?  0.000000 12.11683 
1 1 1    4   39   14 o   61.384   9.4215   46.535   12.835   46.535   12.835   0.0000   0.0000   61.384   9.4215  ?   ?  0.000000 9.421515 
1 1 1    4   39   15 o   84.176   8.2785   85.717   15.768   85.717   15.768   0.0000   0.0000   84.176   8.2785  ?   ?  0.000000 8.278522 
1 1 1    4   39   16 o   80.268   8.5746   78.535   15.534   78.535   15.534   0.0000   0.0000   80.268   8.5746  ?   ?  0.000000 8.574575 
1 1 1    4   39   17 o   34.772   14.048   10.852   17.309   10.852   17.309   0.0000   0.0000   34.772   14.048  ?   ?  0.000000 14.04766 
1 1 1    4   39   18 o   32.698   11.682   12.583   11.070   12.583   11.070   0.0000   0.0000   32.698   11.682  ?   ?  0.000000 11.68192 
1 1 1    4   39   19 o   34.459   11.060   15.127   9.9003   15.127   9.9003   0.0000   0.0000   34.459   11.060  ?   ?  0.000000 11.06040 
1 1 1    4   39   20 o   27.302   10.654   6.9537   9.6308   6.9537   9.6308   0.0000   0.0000   27.302   10.654  ?   ?  0.000000 10.65374 
1 1 1    4   39   21 o   16.676   7.4867  -2.1770   5.9520  -2.1770   5.9520   0.0000   0.0000   16.676   7.4867  ?   ?  0.000000 7.486684 
1 1 1    4   40    0 o   33.704   9.9803   14.005   8.2566   11.042   10.831   18.115   12.757   31.933   11.537   38.392   12.573 -6.458498 17.06427 
1 1 1    4   40    1 o   47.708   9.5170   28.223   10.043   35.193   13.293   18.951   15.331   52.714   11.337   39.717   13.784 12.99686 17.84734 
1 1 1    4   40    2 f  123.909   10.068  186.758   28.354   0.0000   0.0000  186.758   28.354  ?   ?   123.909   10.068 0.000000 10.06850 
1 1 1    4   40    3 o   99.721   6.6128  117.198   15.032  124.949   19.889  106.872   22.956  102.044   8.5815   93.012   10.977 9.031212 13.93357 
1 1 1    4   40    4 o   80.842   9.0678   79.155   16.516   79.155   16.516   0.0000   0.0000   80.842   9.0678  ?   ?  0.000000 9.067819 
1 1 1    4   40    5 o   70.374   9.3182   60.416   14.664   60.416   14.664   0.0000   0.0000   70.374   9.3182  ?   ?  0.000000 9.318203 
1 1 1    4   40    6 o   66.087   7.9882   52.575   11.857   41.823   14.652   72.979   20.184   57.383   11.538   75.995   11.982 -18.61260 16.63438 
1 1 1    4   40    7 o   92.495   6.9344  101.393   14.597  102.459   18.529   99.649   23.697   92.027   8.8936   88.955   11.920 3.071991 14.87227 
1 1 1    4   40    8 o   27.399   10.725   6.2818   9.7861   11.651   12.569  -1.9820   15.594   33.187   12.355   27.961   12.362 5.225599 17.47716 
1 1 1    4   40    9 o   34.750   13.523   11.701   15.485   0.0000   0.0000   11.701   15.485  ?   ?    34.750   13.523 0.000000 13.52341 
1 1 1    4   40   10 o   63.366   7.7005   48.433   10.957   49.077   14.517   47.581   16.701   62.528   10.500   60.539   12.450 1.989128 16.28645 
1 1 1    4   40   11 o   40.225   9.6301   20.448   8.7623   12.982   11.529   30.657   13.482   33.518   11.927   48.423   12.163 -14.90477 17.03545 
1 1 1    4   40   12 o   51.790   8.3647   32.963   9.5928   33.457   12.804   32.332   14.483   50.925   11.267   49.424   12.711 1.500618 16.98563 
1 1 1    4   40   13 o   54.222   11.486   38.105   13.833   38.105   13.833   0.0000   0.0000   54.222   11.486  ?   ?  0.000000 11.48618 
1 1 1    4   40   14 o   50.087   11.872   33.029   13.422   33.029   13.422   0.0000   0.0000   50.087   11.872  ?   ?  0.000000 11.87210 
1 1 1    4   40   15 o   54.050   10.735   37.680   12.833   37.680   12.833   0.0000   0.0000   54.050   10.735  ?   ?  0.000000 10.73549 
1 1 1    4   40   16 o   35.260   11.524   15.867   10.719   15.867   10.719   0.0000   0.0000   35.260   11.524  ?   ?  0.000000 11.52399 
1 1 1    4   40   17 o   66.573   9.5360   55.900   14.138   55.900   14.138   0.0000   0.0000   66.573   9.5360  ?   ?  0.000000 9.536014 
1 1 1    4   40   18 o   91.269   16.760  122.722   33.775  122.722   33.775   0.0000   0.0000   91.269   16.760  ?   ?  0.000000 16.75991 
1 1 1    4   40   19 f   34.541   11.000   15.485   9.8066   15.485   9.8066   0.0000   0.0000   34.541   11.000  ?   ?  0.000000 10.99965 
1 1 1    4   40   20 o   41.996   10.445   23.275   10.014   23.275   10.014   0.0000   0.0000   41.996   10.445  ?   ?  0.000000 10.44463 
1 1 1    4   41    0 o   33.401   12.757   11.443   13.594   0.0000   0.0000   11.443   13.594  ?   ?    33.401   12.757 0.000000 12.75657 
1 1 1    4   41    1 o   51.240   8.5958   32.346   9.7398   38.467   13.447   25.591   14.127   54.857   11.075   44.100   13.053 10.75686 17.11849 
1 1 1    4   41    2 o   49.798   8.7048   30.642   9.5759   29.851   13.083   31.555   14.054   47.840   11.962   48.993   12.480 -1.152920 17.28706 
1 1 1    4   41    3 o   61.093   9.9921   46.671   13.511   46.671   13.511   0.0000   0.0000   61.093   9.9921  ?   ?  0.000000 9.992114 
1 1 1    4   41    4 o   38.348   9.7638   18.638   8.6048   24.986   10.227   3.2491   15.923   44.285   10.273   30.347   12.954 13.93808 16.53327 
1 1 1    4   41    5 o   75.433   9.1839   69.926   15.554   69.926   15.554   0.0000   0.0000   75.433   9.1839  ?   ?  0.000000 9.183878 
1 1 1    4   41    6 o  106.982   9.0154  139.693   21.905  139.693   21.905   0.0000   0.0000  106.982   9.0154  ?   ?  0.000000 9.015376 
1 1 1    4   41    7 o   74.753   7.8104   67.558   13.187   73.752   17.005   58.213   20.887   77.007   9.8585   65.544   14.304 11.46276 17.37217 
1 1 1    4   41    8 o   68.167   8.3259   56.739   12.741   53.094   15.928   63.214   21.231   64.389   11.197   68.505   13.993 -4.115860 17.92121 
1 1 1    4   41    9 o   66.477   7.8513   53.696   11.734   56.470   15.935   50.409   17.344   66.609   10.806   61.741   12.679 4.867813 16.65882 
1 1 1    4   41   10 o   48.368   13.739   31.930   15.946   0.0000   0.0000   31.930   15.946  ?   ?    48.368   13.739 0.000000 13.73924 
1 1 1    4   41   11 o   65.766   7.8110   52.714   11.546   52.414   15.095   53.138   17.925   64.019   10.660   63.067   12.835 0.9518585 16.68496 
1 1 1    4   41   12 o   46.291   9.3651   27.214   9.5965   29.408   13.270   24.808   13.895   46.811   12.232   42.847   13.007 3.963837 17.85553 
1 1 1    4   41   13 o   21.504   9.5783  -2.1027   9.5397  -2.1027   9.5397   0.0000   0.0000   21.504   9.5783  ?   ?  0.000000 9.578343 
1 1 1    4   41   14 o   38.821   15.953   15.991   22.786   15.991   22.786   0.0000   0.0000   38.821   15.953  ?   ?  0.000000 15.95329 
1 1 1    4   41   15 o   43.892   13.122   26.696   14.219   26.696   14.219   0.0000   0.0000   43.892   13.122  ?   ?  0.000000 13.12194 
1 1 1    4   41   16 o   19.806   8.9841  -3.5784   8.8317  -3.5784   8.8317   0.0000   0.0000   19.806   8.9841  ?   ?  0.000000 8.984097 
1 1 1    4   41   17 o  118.737   8.3913  174.354   22.694  174.354   22.694   0.0000   0.0000  118.737   8.3913  ?   ?  0.000000 8.391334 
1 1 1    4   41   18 o   50.369   17.278   40.127   24.063   40.127   24.063   0.0000   0.0000   50.369   17.278  ?   ?  0.000000 17.27823 
1 1 1    4   41   19 o   42.723   11.691   25.022   11.781   25.022   11.781   0.0000   0.0000   42.723   11.691  ?   ?  0.000000 11.69091 
1 1 1    4   42    0 o   61.626   12.668   50.761   17.298   0.0000   0.0000   50.761   17.298  ?   ?    61.626   12.668 0.000000 12.66754 
1 1 1    4   42    1 o   95.303   10.176  114.243   21.889   0.0000   0.0000  114.243   21.889  ?   ?    95.303   10.176 0.000000 10.17616 
1 1 1    4   42    2 o   22.245   9.1049   2.8782   7.3845   1.2592   10.280   4.6042   10.614   24.207   10.373   26.558   10.898 -2.351692 15.04563 
1 1 1    4   42    3 o   48.206   9.6744   29.580   10.319   26.317   12.181   37.875   19.422   44.535   11.759   51.563   15.316 -7.027702 19.30989 
1 1 1    4   42    4 o   96.007   7.2067  110.901   15.745  100.243   20.098  127.838   25.336   89.355   9.9817   99.874   11.262 -10.51862 15.04890 
1 1 1    4   42    5 o   57.053   9.2170   40.835   11.644   35.131   14.397   51.623   19.800   51.152   12.406   60.870   14.413 -9.717083 19.01759 
1 1 1    4   42    6 o   43.393   12.855   25.477   13.696   25.477   13.696   0.0000   0.0000   43.393   12.855  ?   ?  0.000000 12.85531 
1 1 1    4   42    7 o   39.519   12.619   20.762   12.899   20.762   12.899   0.0000   0.0000   39.519   12.619  ?   ?  0.000000 12.61864 
1 1 1    4   42    8 f   37.741   10.641   18.629   9.6014   16.748   11.896   22.144   16.262   36.072   12.152   40.658   14.191 -4.585316 18.68318 
1 1 1    4   42    9 o   33.127   10.229   14.052   8.5466   18.543   11.319   8.0958   13.035   37.484   11.803   30.302   12.209 7.181713 16.98114 
1 1 1    4   42   10 o   37.705   10.032   18.539   8.8228   15.025   11.685   23.198   13.456   34.503   12.030   41.236   12.852 -6.732815 17.60425 
1 1 1    4   42   11 o   52.951   12.826   38.703   15.403   0.0000   0.0000   38.703   15.403  ?   ?    52.951   12.826 0.000000 12.82593 
1 1 1    4   42   12 o   28.781   11.416   7.8133   11.218   7.8133   11.218   0.0000   0.0000   28.781   11.416  ?   ?  0.000000 11.41593 
1 1 1    4   42   13 o   55.630   11.249   41.304   13.851   41.304   13.851   0.0000   0.0000   55.630   11.249  ?   ?  0.000000 11.24855 
1 1 1    4   42   14 f   49.047   10.983   32.207   12.041   32.207   12.041   0.0000   0.0000   49.047   10.983  ?   ?  0.000000 10.98298 
1 1 1    4   42   15 o   26.258   11.208   3.0473   11.919   3.0473   11.919   0.0000   0.0000   26.258   11.208  ?   ?  0.000000 11.20837 
1 1 1    4   42   16 o   84.892   8.9966   91.027   17.242   91.027   17.242   0.0000   0.0000   84.892   8.9966  ?   ?  0.000000 8.996626 
1 1 1    4   42   17 o   28.818   11.111   8.9501   10.381   8.9501   10.381   0.0000   0.0000   28.818   11.111  ?   ?  0.000000 11.11138 
1 1 1    4   42   18 o   35.214   11.899   16.791   11.406   16.791   11.406   0.0000   0.0000   35.214   11.899  ?   ?  0.000000 11.89903 
1 1 1    4   43    0 f   47.810   8.9385   29.114   9.4367   30.887   12.121   26.386   15.036   48.010   11.217   43.269   13.600 4.741783 17.62890 
1 1 1    4   43    1 o   28.174   11.228   7.2226   10.900   0.0000   0.0000   7.2226   10.900  ?   ?    28.174   11.228 0.000000 11.22788 
1 1 1    4   43    2 o   58.429   13.830   48.375   18.235   0.0000   0.0000   48.375   18.235  ?   ?    58.429   13.830 0.000000 13.83012 
1 1 1    4   43    3 o   46.611   9.6739   28.142   9.9980   25.326   11.812   35.258   18.775   43.197   11.659   48.826   15.175 -5.629169 19.13708 
1 1 1    4   43    4 o   71.989   8.3245   64.426   13.485   76.836   17.454   46.048   21.241   77.354   10.082   55.131   15.920 22.22288 18.84427 
1 1 1    4   43    5 o   21.154   9.2626  -0.4134   8.5632  -7.8060   10.238   16.808   15.625   19.609   9.1678   36.521   13.738 -16.91224 16.51647 
1 1 1    4   43    6 o   61.036   9.0653   47.222   12.300   37.326   15.726   62.810   19.737   51.426   13.256   67.189   13.285 -15.76359 18.76724 
1 1 1    4   43    7 o   39.434   12.409   21.344   12.513   21.344   12.513   0.0000   0.0000   39.434   12.409  ?   ?  0.000000 12.40861 
1 1 1    4   43    8 o   19.101   8.8732  -6.3321   9.3481  -6.3321   9.3481   0.0000   0.0000   19.101   8.8732  ?   ?  0.000000 8.873227 
1 1 1    4   43    9 o   63.181   8.2844   49.994   11.710   34.779   15.164   72.477   18.432   49.429   13.152   73.835   11.244 -24.40590 17.30376 
1 1 1    4   43   10 o   24.629   9.8722   5.0497   8.4768   16.348   10.992 -11.5271   13.315   35.048   11.680   21.481   10.170 13.56687 15.48658 
1 1 1    4   43   11 o   20.377   8.8471   0.1914   7.6720   9.1556   10.634  -9.5400   11.080   29.122   11.241   19.810   9.3479 9.312372 14.62026 
1 1 1    4   43   13 o   58.069   11.840   46.250   15.226   46.250   15.226   0.0000   0.0000   58.069   11.840  ?   ?  0.000000 11.83969 
1 1 1    4   43   14 o   21.875   9.8444  -2.4107   10.360  -2.4107   10.360   0.0000   0.0000   21.875   9.8444  ?   ?  0.000000 9.844422 
1 1 1    4   43   15 o   32.041   11.817   12.892   11.450   12.892   11.450   0.0000   0.0000   32.041   11.817  ?   ?  0.000000 11.81684 
1 1 1    4   43   16 o   48.314   13.692   34.994   15.854   34.994   15.854   0.0000   0.0000   48.314   13.692  ?   ?  0.000000 13.69167 
1 1 1    4   43   17 o   37.665   12.231   20.287   12.084   20.287   12.084   0.0000   0.0000   37.665   12.231  ?   ?  0.000000 12.23097 
1 1 1    4   44    0 o   28.575   10.326   9.8479   8.6776   12.816   10.586   3.7692   15.149   31.748   11.414   28.599   12.424 3.148735 16.87150 
1 1 1    4   44    1 o   44.484   9.4464   26.006   9.3354   25.264   11.639   27.344   15.631   42.579   11.608   42.973   13.907 -0.3945007 18.11486 
1 1 1    4   44    2 o   24.707   11.287  -4.0972   14.255   0.0000   0.0000  -4.0972   14.255  ?   ?    24.707   11.287 0.000000 11.28725 
1 1 1    4   44    4 f   58.581   9.6279   44.758   12.481   48.282   15.983   39.251   19.981   58.779   12.259   49.808   15.681 8.970879 19.90411 
1 1 1    4   44    5 o   84.364   7.9153   88.763   15.129   88.005   19.686   89.857   23.648   81.277   10.835   79.282   13.494 1.995338 17.30574 
1 1 1    4   44    6 o   79.942   7.8196   79.636   14.147   74.851   18.233   86.874   22.425   74.749   10.967   78.556   12.900 -3.806793 16.93155 
1 1 1    4   44    7 o   44.950   10.432   27.276   10.542   26.391   13.118   28.888   17.712   42.912   12.546   43.521   14.827 -0.6087265 19.42269 
1 1 1    4   44    8 o   43.568   12.346   27.075   12.892   27.075   12.892   0.0000   0.0000   43.568   12.346  ?   ?  0.000000 12.34609 
1 1 1    4   44    9 o   14.636   7.1678 -14.1189   8.0981 -14.1189   8.0981   0.0000   0.0000   14.636   7.1678  ?   ?  0.000000 7.167813 
1 1 1    4   44   10 o   16.533   7.7904  -6.9261   7.6458   6.5475   9.9249 -26.5946   11.991   26.609   10.677   16.304   8.1166 10.30470 13.41156 
1 1 1    4   44   11 o   23.105   9.4591   3.8755   7.9720  -0.0013   11.049   8.0848   11.513   23.598   10.420   28.584   11.489 -4.986464 15.51054 
1 1 1    4   44   14 o   65.922   10.499   58.825   15.334   58.825   15.334   0.0000   0.0000   65.922   10.499  ?   ?  0.000000 10.49870 
1 1 1    4   44   15 o   47.023   12.148   32.250   13.188   32.250   13.188   0.0000   0.0000   47.023   12.148  ?   ?  0.000000 12.14810 
1 1 1    4   44   16 o   32.300   12.674   13.404   13.693   13.404   13.693   0.0000   0.0000   32.300   12.674  ?   ?  0.000000 12.67395 
1 1 1    4   45    0 o   43.428   12.892   28.249   13.764   28.249   13.764   0.0000   0.0000   43.428   12.892  ?   ?  0.000000 12.89245 
1 1 1    4   45    1 o   65.223   8.5310   54.739   12.450   42.347   16.104   73.150   19.630   53.211   13.252   71.538   12.420 -18.32717 18.16214 
1 1 1    4   45    2 o   26.289   10.429   6.9737   9.3620  -1.7439   11.894   21.172   15.179   23.330   10.519   37.870   13.661 -14.54008 17.24156 
1 1 1    4   45    3 o   59.430   9.8282   47.001   12.922   45.177   16.532   49.865   20.717   55.152   13.243   55.259   15.648 -0.1063385 20.50007 
1 1 1    4   45    4 o   55.422   15.519   49.736   20.496   0.0000   0.0000   49.736   20.496  ?   ?    55.422   15.519 0.000000 15.51911 
1 1 1    4   45    5 o   68.587   8.5860   60.364   13.205   56.750   16.795   66.214   21.369   63.464   11.983   65.776   14.557 -2.312248 18.85515 
1 1 1    4   45    6 o   15.065   7.3443 -13.0088   8.2230 -24.4254   9.9315   11.878   14.663   14.410   7.2062   32.065   12.938 -17.65531 14.80973 
1 1 1    4   45    7 o   34.746   10.843   16.669   9.5748   30.835   11.869  -9.7240   16.202   46.936   11.190   24.076   11.344 22.85916 15.93384 
1 1 1    4   45    8 o   24.109   9.7286   5.0736   8.2909   11.569   10.859  -4.0057   12.839   30.438   11.452   23.217   10.646 7.220810 15.63619 
1 1 1    4   45    9 o   23.098   10.108   0.9861   10.184   0.9861   10.184   0.0000   0.0000   23.098   10.108  ?   ?  0.000000 10.10789 
1 1 1    4   45   10 o   32.702   10.342   14.646   8.6826   30.103   11.549  -5.4503   13.168   46.235   11.047   22.855   10.587 23.37995 15.30146 
1 1 1    4   45   11 f   35.065   10.374   17.126   8.9236   23.825   11.983   8.7849   13.371   40.210   12.051   29.376   12.161 10.83402 17.12102 
1 1 1    4   45   12 o   47.417   13.073   34.440   14.667   34.440   14.667   0.0000   0.0000   47.417   13.073  ?   ?  0.000000 13.07272 
1 1 1    4   45   13 o   27.111   12.771  -7.2934   20.520  -7.2934   20.520   0.0000   0.0000   27.111   12.771  ?   ?  0.000000 12.77097 
1 1 1    4   45   14 o   33.760   12.358   16.346   12.485   16.346   12.485   0.0000   0.0000   33.760   12.358  ?   ?  0.000000 12.35805 
1 1 1    4   45   15 o   30.819   12.600   11.259   14.122   11.259   14.122   0.0000   0.0000   30.819   12.600  ?   ?  0.000000 12.60022 
1 1 1    4   46    0 o   51.779   12.761   40.629   15.049   40.629   15.049   0.0000   0.0000   51.779   12.761  ?   ?  0.000000 12.76138 
1 1 1    4   46    1 o   32.550   13.302   13.516   15.730   13.516   15.730   0.0000   0.0000   32.550   13.302  ?   ?  0.000000 13.30193 
1 1 1    4   46    2 o   24.146   10.452   2.6780   10.642   16.992   14.690 -13.1273   15.437   34.402   13.230   22.172   10.622 12.23040 16.96655 
1 1 1    4   46    3 o   28.449   11.108   9.6214   10.476   18.970   13.168  -6.4997   17.291   35.733   12.743   25.354   11.874 10.37823 17.41787 
1 1 1    4   46    4 o   23.458   9.7296   4.2060   8.5816  -4.2551   10.698   19.481   14.373   20.893   9.6304   36.027   13.248 -15.13402 16.37847 
1 1 1    4   46    5 o   48.049   15.446   39.883   19.302   0.0000   0.0000   39.883   19.302  ?   ?    48.049   15.446 0.000000 15.44557 
1 1 1    4   46    6 o   18.816   8.4790  -1.7839   7.7141   0.6969   8.8901  -9.3451   15.520   21.464   9.4170   23.204   10.984 -1.739376 14.46786 
1 1 1    4   46    7 o   44.007   10.462   27.357   10.398   28.846   13.557   25.229   16.206   43.144   12.792   39.362   14.126 3.782318 19.05705 
1 1 1    4   46    8 o   25.956   10.078   7.6874   8.5853   15.551   11.331  -2.9110   13.155   32.931   11.812   23.440   10.759 9.491140 15.97750 
1 1 1    4   46    9 o   28.507   10.562   10.536   9.1659  -6.5408   12.691   29.156   13.252   21.721   10.172   43.445   12.584 -21.72359 16.18102 
1 1 1    4   46   10 o   28.668   11.557   9.6181   11.688   9.6181   11.688   0.0000   0.0000   28.668   11.557  ?   ?  0.000000 11.55705 
1 1 1    4   46   11 o   25.295   9.6150   7.5273   7.6998   5.8690   10.985   9.1288   10.795   25.967   10.907   27.947   11.162 -1.979742 15.60562 
1 1 1    4   46   13 o   49.481   12.906   38.012   14.790   38.012   14.790   0.0000   0.0000   49.481   12.906  ?   ?  0.000000 12.90602 
1 1 1    4   47    0 o   39.419   11.713   24.053   11.356   25.225   15.133   22.542   17.181   38.463   13.667   36.289   14.209 2.174400 19.71564 
1 1 1    4   47    1 o   20.939   9.8457  -6.4335   12.099  -6.4335   12.099   0.0000   0.0000   20.939   9.8457  ?   ?  0.000000 9.845732 
1 1 1    4   47    2 o   28.056   12.275   6.7482   15.012   6.7482   15.012   0.0000   0.0000   28.056   12.275  ?   ?  0.000000 12.27493 
1 1 1    4   47    3 o   21.245   9.4152   0.5196   9.1004   1.1149   10.847  -0.8953   16.723   23.010   10.234   26.015   12.009 -3.004065 15.77794 
1 1 1    4   47    4 o   45.797   14.634   37.202   17.345   0.0000   0.0000   37.202   17.345  ?   ?    45.797   14.634 0.000000 14.63382 
1 1 1    4   47    5 o   25.091   10.326   6.2538   9.5639   11.337   11.697  -3.9989   16.612   29.371   11.655   25.000   11.685 4.370850 16.50382 
1 1 1    4   47    6 o   28.098   12.128   7.4874   14.249   0.0000   0.0000   7.4874   14.249  ?   ?    28.098   12.128 0.000000 12.12821 
1 1 1    4   47    7 o   27.852   10.391   10.279   8.8993   4.3550   11.726   18.325   13.666   25.256   10.952   34.215   12.853 -8.958267 16.88631 
1 1 1    4   47    8 o   30.612   10.547   13.348   8.9689   26.393   11.826  -4.3167   13.761   41.363   11.859   23.034   10.723 18.32863 15.98769 
1 1 1    4   47    9 o   18.779   8.4704  -1.5049   7.7197 -19.8463   10.412   20.889   11.505   15.616   7.7378   36.779   11.933 -21.16226 14.22241 
1 1 1    4   47   10 o   51.209   9.7380   36.430   11.014   37.512   15.301   35.266   15.868   48.001   13.397   45.797   13.900 2.203571 19.30484 
1 1 1    4   48    0 o   33.654   11.737   18.205   11.122   27.696   16.877   10.920   14.787   38.132   14.292   29.075   12.449 9.057079 18.95381 
1 1 1    4   48    1 f   25.265   10.899   5.6317   11.496   2.7456   15.259   9.4207   17.483   25.870   11.764   29.228   12.996 -3.357395 17.52961 
1 1 1    4   48    2 o   21.220   9.7708  -2.3336   10.971  -2.3336   10.971   0.0000   0.0000   21.220   9.7708  ?   ?  0.000000 9.770773 
1 1 1    4   48    3 o   20.271   9.5123  -5.4035   11.194  -5.4035   11.194   0.0000   0.0000   20.271   9.5123  ?   ?  0.000000 9.512326 
1 1 1    4   48    4 o   24.852   10.382   6.1128   9.8713   3.8316   12.090   10.674   17.097   24.853   10.940   29.927   13.096 -5.074306 17.06457 
1 1 1    4   48    5 o   21.006   9.4603  -0.4344   9.5873 -11.0377   11.790   20.261   16.472   19.059   9.1705   34.590   13.796 -15.53084 16.56619 
1 1 1    4   48    6 f   26.453   10.494   8.5679   9.4790   3.4245   12.336   15.984   14.812   24.916   11.006   32.319   13.017 -7.403612 17.04603 
1 1 1    5  -46    2 o   50.977   9.4558   34.311   10.644   27.549   13.970   43.668   16.433   43.106   13.033   54.315   13.305 -11.20878 18.62480 
1 1 1    5  -46    3 f   52.006   8.7083   35.055   10.015   45.538   13.564   22.487   14.852   57.907   10.608   38.939   13.564 18.96711 17.21957 
1 1 1    5  -46    4 o   38.423   10.853   20.604   9.9784   32.162   13.454   6.4738   14.876   47.016   12.332   29.257   12.506 17.75885 17.56380 
1 1 1    5  -46    5 o   42.356   13.199   27.063   14.194   27.063   14.194   0.0000   0.0000   42.356   13.199  ?   ?  0.000000 13.19931 
1 1 1    5  -46    6 o   32.181   12.481   13.202   13.154   13.202   13.154   0.0000   0.0000   32.181   12.481  ?   ?  0.000000 12.48088 
1 1 1    5  -46    7 o   13.064   6.3344  -8.8537   5.8972  -7.3478   9.3415  -9.8515   7.6040   18.340   8.6325   15.218   7.3331 3.121893 11.32670 
1 1 1    5  -46    8 o   17.262   7.8056  -2.2219   6.6036  -5.5576   10.444  -0.0002   8.5236   20.226   9.3902   20.854   9.1826 -0.6278725 13.13378 
1 1 1    5  -46    9 o   10.268   5.1113 -11.3606   4.7517 -36.4205   8.3852   0.4933   5.7671   0.0000   0.0000   17.900   7.7210 -17.90020 7.721033 
1 1 1    5  -46   10 f   19.386   9.3183 -12.8323   12.104   0.0000   0.0000 -12.8323   12.104  ?   ?    19.386   9.3183 0.000000 9.318347 
1 1 1    5  -46   11 o   20.006   9.5443 -10.8892   12.186   0.0000   0.0000 -10.8892   12.186  ?   ?    20.006   9.5443 0.000000 9.544295 
1 1 1    5  -46   12 o   31.888   13.149   12.423   15.548   12.423   15.548   0.0000   0.0000   31.888   13.149  ?   ?  0.000000 13.14869 
1 1 1    5  -46   13 o   40.197   11.751   24.025   11.509   40.433   16.644   8.9903   15.932   50.097   13.969   30.203   12.927 19.89345 19.03286 
1 1 1    5  -45    0 o   16.744   7.8775  -6.7889   7.7624   6.2290   10.307 -23.8524   11.800   26.635   10.811   16.644   8.2452 9.991217 13.59634 
1 1 1    5  -45    1 o   26.178   11.302   2.9053   12.377   0.0000   0.0000   2.9053   12.377  ?   ?    26.178   11.302 0.000000 11.30162 
1 1 1    5  -45    2 o   43.840   10.552   26.165   10.476   17.451   14.334   36.155   15.348   35.787   13.218   49.609   13.247 -13.82214 18.71323 
1 1 1    5  -45    3 f   52.637   8.9937   35.911   10.463   43.470   14.367   27.375   15.268   56.035   11.568   42.812   13.735 13.22268 17.95710 
1 1 1    5  -45    4 o   17.014   7.8965  -4.9669   7.3763  -4.7843   9.3451  -5.2687   12.014   19.564   9.0118   22.151   10.209 -2.587025 13.61731 
1 1 1    5  -45    5 o   44.656   10.257   26.987   10.279   26.358   13.907   27.745   15.262   42.343   13.044   42.985   13.726 -0.6418839 18.93499 
1 1 1    5  -45    6 o   31.383   10.286   13.043   8.5374   17.296   13.855   10.440   10.840   35.447   13.012   29.766   11.386 5.680908 17.28978 
1 1 1    5  -45    7 o   54.871   14.006   45.649   17.676   45.649   17.676   0.0000   0.0000   54.871   14.006  ?   ?  0.000000 14.00645 
1 1 1    5  -45    8 o   43.595   10.107   25.806   9.9040   19.413   17.157   29.000   12.129   36.982   14.278   45.184   11.638 -8.202816 18.42044 
1 1 1    5  -45    9 o   31.597   11.164   13.235   10.085  -6.8303   16.120   26.139   12.927   24.861   11.584   42.187   12.487 -17.32541 17.03254 
1 1 1    5  -45   10 o   33.390   11.629   15.348   10.917   19.741   16.486   11.917   14.570   36.859   14.055   31.872   12.884 4.986967 19.06673 
1 1 1    5  -45   12 o   46.800   14.275   35.100   16.709   0.0000   0.0000   35.100   16.709  ?   ?    46.800   14.275 0.000000 14.27533 
1 1 1    5  -45   13 o   58.778   9.9478   46.849   12.926   32.909   19.377   58.026   17.352   43.834   15.476   62.893   12.475 -19.05870 19.87823 
1 1 1    5  -45   14 o   27.802   12.055   5.3232   14.208   0.0000   0.0000   5.3232   14.208  ?   ?    27.802   12.055 0.000000 12.05547 
1 1 1    5  -45   15 o   21.659   9.7492  -1.2436   10.167 -12.8887   15.892   6.8255   13.229   22.507   10.781   27.930   11.861 -5.423313 16.02886 
1 1 1    5  -45   16 o   41.070   11.285   24.727   10.950   41.361   15.122   6.3889   15.877   51.984   12.781   28.916   12.638 23.06748 17.97406 
1 1 1    5  -45   17 o   35.498   14.239   19.381   17.646   19.381   17.646   0.0000   0.0000   35.498   14.239  ?   ?  0.000000 14.23870 
1 1 1    5  -45   18 o   23.654   11.145  -7.3222   15.637  -7.3222   15.637   0.0000   0.0000   23.654   11.145  ?   ?  0.000000 11.14452 
1 1 1    5  -44    0 o   21.854   9.3148   1.4906   8.2101   10.092   11.106  -8.8744   12.191   30.106   11.522   21.245   9.9560 8.861307 15.22782 
1 1 1    5  -44    1 o   27.684   10.182   8.7275   8.4911  -3.2716   10.933   26.969   13.480   22.171   10.033   43.746   12.698 -21.57444 16.18275 
1 1 1    5  -44    2 o   31.830   12.476   11.115   13.257   0.0000   0.0000   11.115   13.257  ?   ?    31.830   12.476 0.000000 12.47618 
1 1 1    5  -44    3 o   29.220   11.896   7.5347   12.523   7.5347   12.523   0.0000   0.0000   29.220   11.896  ?   ?  0.000000 11.89596 
1 1 1    5  -44    4 o   22.344   9.3952   2.2748   8.1658   22.848   12.324 -13.8268   10.903   40.594   12.234   18.268   8.7971 22.32604 15.06891 
1 1 1    5  -44    5 o   28.846   10.430   9.8439   8.8554   14.961   13.964   6.4011   11.453   34.589   12.993   27.812   11.356 6.776762 17.25596 
1 1 1    5  -44    6 o   39.923   14.462   22.447   17.033   22.447   17.033   0.0000   0.0000   39.923   14.462  ?   ?  0.000000 14.46164 
1 1 1    5  -44    7 o   21.778   8.9464   2.9862   7.1625 -12.6375   14.778   7.7829   8.1885   22.478   10.663   26.629   9.9604 -4.150759 14.59127 
1 1 1    5  -44    9 o   51.822   14.791   40.820   18.437   40.820   18.437   0.0000   0.0000   51.822   14.791  ?   ?  0.000000 14.79115 
1 1 1    5  -44   10 o   38.600   14.385   21.035   17.047   21.035   17.047   0.0000   0.0000   38.600   14.385  ?   ?  0.000000 14.38461 
1 1 1    5  -44   11 o   33.385   11.688   14.806   11.037   16.701   16.978   13.419   14.524   35.870   14.101   33.283   13.055 2.587185 19.21680 
1 1 1    5  -44   12 o   29.523   12.359   7.4450   14.033   0.0000   0.0000   7.4450   14.033  ?   ?    29.523   12.359 0.000000 12.35869 
1 1 1    5  -44   13 o   33.916   13.183   14.901   14.702   0.0000   0.0000   14.901   14.702  ?   ?    33.916   13.183 0.000000 13.18342 
1 1 1    5  -44   14 o   15.333   7.5544 -17.5169   9.4377 -11.5665   14.816 -21.5795   12.243   22.391   10.637   17.466   8.6049 4.925209 13.68204 
1 1 1    5  -44   15 o   31.307   11.662   12.778   11.203   10.261   17.129   14.660   14.810   31.854   13.511   33.436   13.162 -1.582132 18.86237 
1 1 1    5  -44   16 o   26.566   12.124  -1.4104   16.392  -1.4104   16.392   0.0000   0.0000   26.566   12.124  ?   ?  0.000000 12.12405 
1 1 1    5  -44   17 o   21.744   9.7929  -1.4385   10.275  -5.6867   16.160   1.4443   13.312   24.862   11.589   25.519   11.344 -0.6561661 16.21701 
1 1 1    5  -44   18 o   55.810   9.6985   42.362   11.958   39.167   16.723   45.705   17.107   49.050   14.114   53.615   13.828 -4.565239 19.75930 
1 1 1    5  -44   19 o   31.204   13.423   10.591   17.338   10.591   17.338   0.0000   0.0000   31.204   13.423  ?   ?  0.000000 13.42259 
1 1 1    5  -44   20 o   23.368   11.049  -8.2488   15.630  -8.2488   15.630   0.0000   0.0000   23.368   11.049  ?   ?  0.000000 11.04949 
1 1 1    5  -43    0 o   33.438   11.440   14.039   10.547   20.776   13.644   4.0339   16.627   39.353   13.009   30.486   13.130 8.866325 18.48287 
1 1 1    5  -43    1 o   21.380   9.1988   0.5740   8.1464  -9.9286   11.076   12.949   12.023   19.889   9.3732   33.046   12.123 -13.15700 15.32362 
1 1 1    5  -43    2 o   49.045   10.088   31.130   10.964   21.709   15.720   40.052   15.299   40.174   13.957   54.261   12.549 -14.08726 18.76910 
1 1 1    5  -43    3 f   21.413   9.3027  -0.0001   8.4932   0.0000   0.0000  -0.0001   8.4932  ?   ?    21.413   9.3027 0.000000 9.302734 
1 1 1    5  -43    4 o   27.988   11.240   6.6544   11.009   0.0000   0.0000   6.6544   11.009  ?   ?    27.988   11.240 0.000000 11.23957 
1 1 1    5  -43    5 o   62.084   8.5033   48.035   11.784   45.718   18.042   49.759   15.563   56.915   13.940   61.295   11.498 -4.380219 18.07031 
1 1 1    5  -43    6 o   44.326   9.9533   25.575   9.8657   26.452   16.934   25.125   12.139   43.284   14.498   43.036   11.903 0.2482643 18.75827 
1 1 1    5  -43    7 o   28.470   10.069   9.5439   8.2057   1.2719   15.432   12.804   9.6889   28.288   12.409   32.006   10.964 -3.718140 16.55902 
1 1 1    5  -43    8 o   31.950   13.231   8.5619   15.836   8.5619   15.836   0.0000   0.0000   31.950   13.231  ?   ?  0.000000 13.23136 
1 1 1    5  -43    9 o   23.880   11.112  -8.6419   14.755  -8.6419   14.755   0.0000   0.0000   23.880   11.112  ?   ?  0.000000 11.11183 
1 1 1    5  -43   10 o   42.671   14.809   26.163   17.697   26.163   17.697   0.0000   0.0000   42.671   14.809  ?   ?  0.000000 14.80948 
1 1 1    5  -43   12 o   23.131   10.159  -0.1335   10.371   27.076   15.827 -20.6056   13.729   43.242   13.994   19.454   9.4851 23.78791 16.90561 
1 1 1    5  -43   13 o   21.679   10.355 -14.3273   14.430 -14.3273   14.430   0.0000   0.0000   21.679   10.355  ?   ?  0.000000 10.35452 
1 1 1    5  -43   14 o   23.152   10.651  -5.4590   12.995   0.0000   0.0000  -5.4590   12.995  ?   ?    23.152   10.651 0.000000 10.65092 
1 1 1    5  -43   15 o   45.358   13.925   30.745   15.867   0.0000   0.0000   30.745   15.867  ?   ?    45.358   13.925 0.000000 13.92543 
1 1 1    5  -43   16 o   24.094   10.490   1.3651   10.848   0.0003   16.931   2.3154   14.128   28.024   12.600   27.106   11.882 0.9178886 17.31932 
1 1 1    5  -43   17 o   51.736   15.335   43.082   19.485   43.082   19.485   0.0000   0.0000   51.736   15.335  ?   ?  0.000000 15.33465 
1 1 1    5  -43   18 o   30.837   11.658   12.047   11.282   20.088   17.340   6.1446   14.856   37.073   14.343   28.954   12.439 8.118567 18.98571 
1 1 1    5  -43   19 o   33.108   11.922   15.229   11.555   30.151   17.771   4.3011   15.208   42.837   14.842   28.103   12.324 14.73371 19.29137 
1 1 1    5  -43   20 o   28.805   12.806   4.2755   16.966   4.2755   16.966   0.0000   0.0000   28.805   12.806  ?   ?  0.000000 12.80561 
1 1 1    5  -43   21 o   38.737   14.706   24.911   18.000   24.911   18.000   0.0000   0.0000   38.737   14.706  ?   ?  0.000000 14.70642 
1 1 1    5  -42    0 o   56.828   13.057   43.727   16.652   43.727   16.652   0.0000   0.0000   56.828   13.057  ?   ?  0.000000 13.05685 
1 1 1    5  -42    1 o   29.344   10.642   9.6637   9.2271   24.275   11.570 -15.8701   15.295   42.848   11.528   22.513   10.727 20.33511 15.74679 
1 1 1    5  -42    2 o   26.180   10.154   6.2918   8.7070   10.535   13.708   3.4223   11.273   32.428   12.694   26.377   11.062 6.050961 16.83742 
1 1 1    5  -42    3 o   58.660   8.3711   42.507   10.938   48.568   17.270   38.447   14.134   60.037   12.930   53.945   11.762 6.091759 17.47961 
1 1 1    5  -42    4 o   93.984   10.040  111.066   21.298   0.0000   0.0000  111.066   21.298  ?   ?    93.984   10.040 0.000000 10.04047 
1 1 1    5  -42    5 f   65.795   11.087   56.007   16.128   0.0000   0.0000   56.007   16.128  ?   ?    65.795   11.087 0.000000 11.08659 
1 1 1    5  -42    6 o   46.665   8.2993   27.145   8.5529   19.997   11.876   34.847   12.328   38.907   12.066   51.773   10.739 -12.86668 16.15279 
1 1 1    5  -42    7 o   89.308   9.5121   99.779   19.175   99.779   19.175   0.0000   0.0000   89.308   9.5121  ?   ?  0.000000 9.512053 
1 1 1    5  -42    8 o   59.114   9.6049   44.296   12.570   43.729   18.565   44.776   17.080   55.582   14.441   57.078   13.300 -1.496452 19.63303 
1 1 1    5  -42    9 o   79.363   8.0717   77.300   14.481   79.065   21.402   75.809   19.667   76.897   12.575   76.017   11.657 0.8803864 17.14682 
1 1 1    5  -42   10 o   55.661   13.424   43.056   16.929   0.0000   0.0000   43.056   16.929  ?   ?    55.661   13.424 0.000000 13.42412 
1 1 1    5  -42   11 o   25.640   11.724  -5.5720   15.428  -5.5720   15.428   0.0000   0.0000   25.640   11.724  ?   ?  0.000000 11.72443 
1 1 1    5  -42   12 f  102.148   7.4865  127.109   17.409  121.138   25.461  132.351   23.857   95.636   11.868  101.555   10.394 -5.919548 15.77607 
1 1 1    5  -42   13 o   49.731   10.826   32.828   11.991   24.451   18.469   38.932   15.766   41.709   15.066   52.705   13.104 -10.99598 19.96728 
1 1 1    5  -42   14 o   64.635   9.4430   53.378   13.579   73.143   20.509   37.950   18.120   73.040   12.710   50.666   14.726 22.37402 19.45221 
1 1 1    5  -42   15 o   29.358   12.297   6.2361   13.905   0.0000   0.0000   6.2361   13.905  ?   ?    29.358   12.297 0.000000 12.29661 
1 1 1    5  -42   16 o   70.474   12.463   68.387   19.399   0.0000   0.0000   68.387   19.399  ?   ?    70.474   12.463 0.000000 12.46308 
1 1 1    5  -42   17 f   52.739   10.662   37.207   12.447   22.634   18.984   48.196   16.485   39.954   15.118   58.596   12.643 -18.64179 19.70820 
1 1 1    5  -42   18 f   66.609   9.3520   57.287   13.888   46.587   20.902   65.744   18.582   54.215   15.833   68.881   12.215 -14.66522 19.99731 
1 1 1    5  -42   19 o   30.081   11.601   10.471   11.317   2.7647   17.687   15.813   14.726   29.544   13.108   34.749   13.276 -5.204840 18.65626 
1 1 1    5  -42   20 o   31.219   11.309   12.585   10.416   16.273   14.345   8.4726   15.149   34.721   13.141   30.490   12.807 4.230387 18.34961 
1 1 1    5  -42   21 o   30.642   13.339   7.0363   17.537   7.0363   17.537   0.0000   0.0000   30.642   13.339  ?   ?  0.000000 13.33920 
1 1 1    5  -42   22 o   46.623   15.553   37.388   19.492   37.388   19.492   0.0000   0.0000   46.623   15.553  ?   ?  0.000000 15.55324 
1 1 1    5  -42   23 o   39.521   15.042   26.262   18.861   26.262   18.861   0.0000   0.0000   39.521   15.042  ?   ?  0.000000 15.04235 
1 1 1    5  -41    0 o  105.105   7.3833  132.278   17.677  125.271   23.106  142.167   27.449  100.378   10.182  105.892   11.491 -5.513992 15.35331 
1 1 1    5  -41    1 o   46.002   13.764   28.385   15.641   28.385   15.641   0.0000   0.0000   46.002   13.764  ?   ?  0.000000 13.76449 
1 1 1    5  -41    2 o   57.292   8.8839   40.542   11.291   54.860   16.984   29.204   15.114   65.225   11.792   46.720   13.410 18.50495 17.85749 
1 1 1    5  -41    3 o   83.956   6.9154   84.114   13.192   68.918   18.048  101.546   19.330   73.755   11.011   90.836   9.4195 -17.08015 14.49012 
1 1 1    5  -41    4 o   55.840   7.4414   37.756   9.2889   42.234   12.990   33.070   13.288   57.879   10.161   50.358   11.729 7.521526 15.51840 
1 1 1    5  -41    5 f   76.989   10.460   74.418   17.984   0.0000   0.0000   74.418   17.984  ?   ?    76.989   10.460 0.000000 10.45997 
1 1 1    5  -41    7 o   99.976   6.8338  119.137   15.568  102.170   20.989  139.887   23.212   90.375   10.315  106.440   9.6163 -16.06528 14.10255 
1 1 1    5  -41    8 o   31.653   10.338   12.280   8.6268   2.4295   10.799   29.653   14.342   25.499   10.767   47.048   12.909 -21.54946 16.81034 
1 1 1    5  -41    9 o   65.703   13.439   57.957   19.559   0.0000   0.0000   57.957   19.559  ?   ?    65.703   13.439 0.000000 13.43946 
1 1 1    5  -41   10 o   55.597   10.025   39.232   12.307   40.913   18.521   37.903   16.469   54.177   14.589   52.707   13.554 1.470161 19.91404 
1 1 1    5  -41   11 o   43.547   11.277   24.926   11.346   9.5996   17.211   36.706   15.089   33.856   13.884   52.214   12.724 -18.35873 18.83234 
1 1 1    5  -41   12 o   58.391   14.737   48.048   19.724   48.048   19.724   0.0000   0.0000   58.391   14.737  ?   ?  0.000000 14.73666 
1 1 1    5  -41   13 o   57.807   14.936   47.663   19.934   47.663   19.934   0.0000   0.0000   57.807   14.936  ?   ?  0.000000 14.93634 
1 1 1    5  -41   14 o   27.982   11.151   6.8392   10.750   15.897   17.045   0.8563   13.853   36.815   14.226   27.047   11.813 9.767918 18.49178 
1 1 1    5  -41   15 o   97.724   7.6283  116.421   16.954  107.136   25.165  124.138   22.943   89.325   12.642   98.586   10.303 -9.260612 16.30890 
1 1 1    5  -41   16 o   51.686   10.781   35.269   12.361   17.952   18.952   48.087   16.306   38.164   14.930   59.429   12.372 -21.26570 19.38938 
1 1 1    5  -41   17 o   86.056   11.301   97.703   21.757   0.0000   0.0000   97.703   21.757  ?   ?    86.056   11.301 0.000000 11.30124 
1 1 1    5  -41   18 o   98.802   7.7391  120.200   17.389  134.807   25.662  107.799   23.645  100.924   11.285   89.648   11.791 11.27644 16.32108 
1 1 1    5  -41   19 o   23.365   10.318  -0.4496   10.835   18.024   16.983 -13.1303   14.070   37.116   14.237   21.683   10.320 15.43343 17.58406 
1 1 1    5  -41   20 o   17.684   8.5167 -12.9458   10.225  -8.1875   16.277 -16.0479   13.142   24.996   11.644   19.925   9.6110 5.070740 15.09851 
1 1 1    5  -41   21 o   60.254   9.8999   47.718   13.200   35.356   19.806   57.597   17.706   47.179   15.677   64.004   12.516 -16.82496 20.05984 
1 1 1    5  -41   22 o   42.071   12.088   25.356   12.275   22.712   18.854   27.300   16.171   39.227   15.013   42.354   14.167 -3.127270 20.64213 
1 1 1    5  -41   23 o   21.706   10.497 -17.7801   15.925 -17.7801   15.925   0.0000   0.0000   21.706   10.497  ?   ?  0.000000 10.49663 
1 1 1    5  -41   24 o   50.314   15.779   43.453   20.250   43.453   20.250   0.0000   0.0000   50.314   15.779  ?   ?  0.000000 15.77877 
1 1 1    5  -40    0 o   19.097   8.1829   0.1061   6.3969   3.5659   11.159  -1.5875   7.8071   26.781   11.100   19.923   8.7799 6.857689 14.15275 
1 1 1    5  -40    1 o   28.793   10.305   8.9867   8.6176   7.5946   13.693   9.8997   11.089   31.271   12.543   31.082   11.598 0.1892262 17.08336 
1 1 1    5  -40    2 o   33.509   11.468   13.198   10.598   13.198   10.598   0.0000   0.0000   33.509   11.468  ?   ?  0.000000 11.46760 
1 1 1    5  -40    3 f   87.163   6.9950   90.146   13.860   75.769   18.716  107.604   20.624   78.086   10.740   93.861   9.7259 -15.77477 14.48914 
1 1 1    5  -40    4 o  105.555   6.6176  131.531   15.933  108.691   21.803  157.705   23.340   93.993   10.286  114.266   8.9824 -20.27321 13.65624 
1 1 1    5  -40    5 o   87.313   9.3710   92.883   18.464   92.883   18.464   0.0000   0.0000   87.313   9.3710  ?   ?  0.000000 9.370960 
1 1 1    5  -40    6 o   23.288   9.1289   4.2379   7.0982   8.8583   8.8049  -4.3388   11.996   28.782   10.401   23.512   10.586 5.270315 14.84105 
1 1 1    5  -40    7 o   65.942   12.318   55.828   17.936   0.0000   0.0000   55.828   17.936  ?   ?    65.942   12.318 0.000000 12.31795 
1 1 1    5  -40    8 o   75.747   7.3845   68.609   12.660   56.326   16.712   85.153   19.395   66.728   11.330   82.860   10.442 -16.13235 15.40754 
1 1 1    5  -40    9 o   73.323   7.4430   64.419   12.338   48.577   16.238   86.058   18.977   61.492   11.949   83.424   10.130 -21.93162 15.66561 
1 1 1    5  -40   10 o   29.116   11.197   7.9488   10.522   3.2193   16.453   11.222   13.687   30.807   13.160   33.370   12.786 -2.562466 18.34885 
1 1 1    5  -40   11 o   53.500   10.621   36.358   12.567   58.146   19.258   20.200   16.584   66.548   13.090   40.356   14.311 26.19190 19.39433 
1 1 1    5  -40   12 o  128.977   7.1226  198.179   20.978  190.615   30.468  204.996   28.926  123.440   10.878  128.992   9.8566 -5.551865 14.67938 
1 1 1    5  -40   13 o   55.681   15.136   43.159   19.822   43.159   19.822   0.0000   0.0000   55.681   15.136  ?   ?  0.000000 15.13556 
1 1 1    5  -40   14 o   93.585   11.889  112.756   24.932  112.756   24.932   0.0000   0.0000   93.585   11.889  ?   ?  0.000000 11.88914 
1 1 1    5  -40   15 o   96.597   7.6704  112.797   16.846  101.605   24.895  122.252   22.881   87.856   12.731   98.632   10.270 -10.77575 16.35672 
1 1 1    5  -40   16 o   38.200   12.077   19.126   11.840   45.321   18.225   0.0003   15.573   57.153   14.019   28.193   12.413 28.96055 18.72440 
1 1 1    5  -40   17 o   56.060   9.8234   40.080   12.164   50.519   17.399   30.098   17.014   61.082   12.834   46.236   14.458 14.84611 19.33235 
1 1 1    5  -40   18 o   31.864   12.942   9.1417   14.780   0.0000   0.0000   9.1417   14.780  ?   ?    31.864   12.942 0.000000 12.94151 
1 1 1    5  -40   19 o   63.999   9.2035   51.866   13.115   73.100   21.035   38.362   16.775   72.994   13.049   51.858   13.849 21.13626 19.02860 
1 1 1    5  -40   20 o   22.485   10.020  -1.6714   10.450  -5.3365   16.286   0.8939   13.625   26.206   12.007   26.577   11.659 -0.3708496 16.73593 
1 1 1    5  -40   21 f   25.710   10.860   3.5527   10.989  -3.5944   17.076   8.6046   14.357   27.261   12.415   30.831   12.666 -3.570072 17.73591 
1 1 1    5  -40   22 o   23.861   9.9187   3.5289   8.9463   17.699   17.641  -1.3774   10.380   36.927   14.416   22.409   9.9859 14.51806 17.53688 
1 1 1    5  -40   23 o   27.557   10.525   8.3181   9.2552   23.376   17.865   2.7943   10.820   40.032   14.761   24.956   10.667 15.07619 18.21197 
1 1 1    5  -40   24 o   23.292   10.778  -6.0181   13.591  -6.0181   13.591   0.0000   0.0000   23.292   10.778  ?   ?  0.000000 10.77804 
1 1 1    5  -40   25 o   66.662   11.471   61.717   16.898   61.717   16.898   0.0000   0.0000   66.662   11.471  ?   ?  0.000000 11.47105 
1 1 1    5  -39    0 o   15.784   7.4069  -6.6910   6.7875   3.7966   12.162 -11.4354   8.1800   28.015   11.598   15.983   7.6768 12.03233 13.90845 
1 1 1    5  -39    1 o   39.652   9.4923   19.537   8.5137   11.212   11.587   29.306   12.552   32.601   11.910   48.104   11.532 -15.50348 16.57796 
1 1 1    5  -39    2 o   50.874   8.7262   31.544   9.8107   28.788   12.854   35.390   15.184   47.607   11.830   52.534   12.741 -4.926693 17.38612 
1 1 1    5  -39    3 o   82.675   9.6502   82.870   17.946   82.870   17.946   0.0000   0.0000   82.675   9.6502  ?   ?  0.000000 9.650188 
1 1 1    5  -39    4 o   43.692   11.271   24.095   11.364   24.095   11.364   0.0000   0.0000   43.692   11.271  ?   ?  0.000000 11.27105 
1 1 1    5  -39    5 o   72.004   7.0063   61.401   11.419   63.225   15.545   59.264   16.829   72.075   9.6506   69.171   10.979 2.904602 14.61766 
1 1 1    5  -39    6 o  123.532   9.9403  184.586   27.913   0.0000   0.0000  184.586   27.913  ?   ?   123.532   9.9403 0.000000 9.940279 
1 1 1    5  -39    7 o   18.128   8.0698  -2.2225   6.7605   1.1362   8.0408 -10.3227   12.487   22.059   9.3018   21.818   10.176 0.2405128 13.78666 
1 1 1    5  -39    8 o   40.416   13.547   19.994   14.786   0.0000   0.0000   19.994   14.786  ?   ?    40.416   13.547 0.000000 13.54748 
1 1 1    5  -39    9 o   96.806   10.415  114.697   22.750   0.0000   0.0000  114.697   22.750  ?   ?    96.806   10.415 0.000000 10.41496 
1 1 1    5  -39   10 o   45.286   9.2398   25.402   9.2671   38.014   11.751   4.6558   15.071   55.526   9.5776   30.782   12.841 24.74420 16.01934 
1 1 1    5  -39   11 o   87.751   7.8170   91.986   15.561   91.519   23.239   92.365   20.950   85.129   12.261   86.391   10.815 -1.262199 16.34940 
1 1 1    5  -39   12 o   48.537   10.541   29.745   11.392   11.613   16.126   47.807   16.096   35.176   13.769   61.218   11.898 -26.04254 18.19706 
1 1 1    5  -39   13 o   70.635   12.315   63.867   19.216   0.0000   0.0000   63.867   19.216  ?   ?    70.635   12.315 0.000000 12.31458 
1 1 1    5  -39   14 o  125.979   6.9842  188.206   20.091  169.310   28.452  207.000   28.375  116.843   10.742  130.268   9.5683 -13.42496 14.38567 
1 1 1    5  -39   15 o   62.475   14.657   52.893   20.628   52.893   20.628   0.0000   0.0000   62.475   14.657  ?   ?  0.000000 14.65731 
1 1 1    5  -39   16 o   90.705   7.8626   99.136   16.188  103.125   24.069   95.842   21.874   89.767   11.996   87.057   11.221 2.709732 16.42624 
1 1 1    5  -39   17 o   56.495   10.012   40.291   12.492   82.256   20.387   15.060   15.808   80.252   11.402   36.527   13.801 43.72479 17.90203 
1 1 1    5  -39   18 o   90.718   7.5711   99.353   15.602   88.644   22.000  110.190   22.130   82.672   11.955   93.471   10.510 -10.79898 15.91745 
1 1 1    5  -39   19 o   46.548   14.078   30.067   16.298   0.0000   0.0000   30.067   16.298  ?   ?    46.548   14.078 0.000000 14.07829 
1 1 1    5  -39   20 o   37.615   13.767   17.855   15.493   0.0000   0.0000   17.855   15.493  ?   ?    37.615   13.767 0.000000 13.76700 
1 1 1    5  -39   21 o   28.184   10.901   7.9499   10.015   0.0000   0.0000   7.9499   10.015  ?   ?    28.184   10.901 0.000000 10.90103 
1 1 1    5  -39   22 o   32.292   10.732   13.333   9.2823   16.874   18.255   12.098   10.780   37.217   14.625   31.647   11.499 5.570040 18.60393 
1 1 1    5  -39   23 o   41.037   9.6499   22.110   8.9246   13.012   18.452   24.888   10.197   35.014   14.369   43.190   10.420 -8.175209 17.74919 
1 1 1    5  -39   24 o   38.505   9.8059   19.690   8.6778   14.969   13.057   23.425   11.614   34.147   12.615   41.062   11.745 -6.915016 17.23622 
1 1 1    5  -39   25 o   37.247   11.861   19.252   11.403   19.252   11.403   0.0000   0.0000   37.247   11.861  ?   ?  0.000000 11.86095 
1 1 1    5  -39   26 o   33.903   12.428   15.286   12.633   15.286   12.633   0.0000   0.0000   33.903   12.428  ?   ?  0.000000 12.42775 
1 1 1    5  -39   27 o   27.611   11.338   7.0213   11.499   7.0213   11.499   0.0000   0.0000   27.611   11.338  ?   ?  0.000000 11.33829 
1 1 1    5  -38    0 o   51.246   11.762   32.952   13.524   0.0000   0.0000   32.952   13.524  ?   ?    51.246   11.762 0.000000 11.76165 
1 1 1    5  -38    1 o   46.234   8.5388   25.955   8.7169   21.390   11.470   32.197   13.411   41.446   11.611   50.664   11.772 -9.218555 16.53474 
1 1 1    5  -38    2 o   54.644   7.8648   35.730   9.5688   27.227   12.619   47.233   14.677   46.581   11.805   62.018   10.711 -15.43697 15.93947 
1 1 1    5  -38    3 o   52.875   8.3212   33.651   9.7535   37.408   13.453   29.489   14.161   54.933   11.066   48.324   12.641 6.608788 16.80010 
1 1 1    5  -38    4 o   14.937   7.1665  -9.9293   7.0826  -9.9293   7.0826   0.0000   0.0000   14.937   7.1665  ?   ?  0.000000 7.166523 
1 1 1    5  -38    6 o  159.073   6.6583  295.720   24.227  267.914   34.268  323.505   34.255  149.566   10.053  165.043   9.0889 -15.47668 13.55241 
1 1 1    5  -38    7 o   88.645   6.5389   92.119   13.194   96.200   18.483   87.877   18.841   89.681   9.1170   85.401   9.8014 4.280556 13.38606 
1 1 1    5  -38    8 o   35.693   10.110   15.655   8.6471   17.535   10.781   12.264   14.479   37.822   11.452   35.207   13.229 2.614815 17.49763 
1 1 1    5  -38    9 o   63.170   12.575   50.274   17.570   0.0000   0.0000   50.274   17.570  ?   ?    63.170   12.575 0.000000 12.57477 
1 1 1    5  -38   10 f  167.929   10.049  338.840   38.509   0.0000   0.0000  338.840   38.509  ?   ?   167.929   10.049 0.000000 10.04910 
1 1 1    5  -38   11 o   88.069   7.1114   91.534   14.235   73.389   19.041  114.526   21.434   77.204   11.075   97.422   9.7272 -20.21815 14.74043 
1 1 1    5  -38   12 o   71.337   7.5297   60.536   12.128   62.494   15.952   57.854   18.670   71.540   9.9998   67.671   12.495 3.868729 16.00408 
1 1 1    5  -38   13 o  174.361   7.1649  358.119   28.578  370.274   41.030  346.666   39.827  174.840   10.282  169.123   10.322 5.716583 14.56916 
1 1 1    5  -38   14 o   34.293   11.842   13.625   11.309   8.7796   17.298   17.242   14.945   34.518   14.008   38.431   13.589 -3.913517 19.51626 
1 1 1    5  -38   15 o   48.422   11.359   29.853   12.391   20.573   19.185   36.493   16.229   41.885   15.322   52.843   13.385 -10.95813 20.34453 
1 1 1    5  -38   16 o   53.307   15.292   38.328   19.658   38.328   19.658   0.0000   0.0000   53.307   15.292  ?   ?  0.000000 15.29173 
1 1 1    5  -38   17 o   74.128   13.468   71.709   22.044   71.709   22.044   0.0000   0.0000   74.128   13.468  ?   ?  0.000000 13.46779 
1 1 1    5  -38   18 o   70.365   8.9783   60.644   14.153   65.812   21.271   56.539   18.960   70.614   13.634   65.687   13.051 4.927010 18.87352 
1 1 1    5  -38   19 o   55.601   10.621   39.318   13.045   37.047   19.944   41.016   17.245   51.635   15.564   55.200   13.694 -3.564629 20.73098 
1 1 1    5  -38   20 o   37.087   9.3534   17.456   7.9497  -3.4041   18.011   22.503   8.8595   28.981   13.016   42.145   9.4083 -13.16374 16.06050 
1 1 1    5  -38   21 o   33.969   10.876   14.580   9.5780   0.0000   0.0000   14.580   9.5780  ?   ?    33.969   10.876 0.000000 10.87646 
1 1 1    5  -38   22 o   41.766   10.156   22.660   9.6292   39.995   18.852   16.541   11.201   52.859   14.913   35.826   11.784 17.03307 19.00677 
1 1 1    5  -38   23 o   37.309   9.3619   17.967   7.9931   27.245   11.217   8.3973   11.393   45.342   10.922   29.406   11.554 15.93568 15.89933 
1 1 1    5  -38   24 o   78.696   6.9967   75.235   12.491   65.299   18.045   84.376   17.308   69.952   11.663   81.576   9.4285 -11.62403 14.99766 
1 1 1    5  -38   25 o   19.976   8.4272   1.4305   6.6047   10.783   11.134  -3.6467   8.2038   30.629   11.581   18.886   8.6028 11.74278 14.42638 
1 1 1    5  -38   26 o   21.884   8.8040   3.6687   6.7674   3.6341   9.5123   3.7043   9.6298   24.421   10.196   24.568   10.258 -0.1467228 14.46276 
1 1 1    5  -38   27 o   22.764   10.169  -1.3778   10.833  -1.3778   10.833   0.0000   0.0000   22.764   10.169  ?   ?  0.000000 10.16898 
1 1 1    5  -37    0 o   32.705   9.8353   12.807   7.9707   9.3929   9.8336   19.346   13.610   30.383   10.991   40.259   12.972 -9.875343 17.00216 
1 1 1    5  -37    1 f  126.517   9.1187  189.315   26.270  189.315   26.270   0.0000   0.0000  126.517   9.1187  ?   ?  0.000000 9.118651 
1 1 1    5  -37    2 f   66.036   7.5574   51.523   11.235   43.813   14.636   62.586   17.530   59.802   11.084   71.783   11.003 -11.98049 15.61805 
1 1 1    5  -37    3 o   35.886   10.159   15.666   8.7327   8.1484   11.868   24.541   12.896   30.940   11.893   44.494   12.254 -13.55401 17.07683 
1 1 1    5  -37    4 o   79.094   10.359   75.271   18.332   0.0000   0.0000   75.271   18.332  ?   ?    79.094   10.359 0.000000 10.35915 
1 1 1    5  -37    5 o   53.784   11.141   35.626   13.285   35.626   13.285   0.0000   0.0000   53.784   11.141  ?   ?  0.000000 11.14128 
1 1 1    5  -37    6 o   52.264   12.049   33.983   14.141   33.983   14.141   0.0000   0.0000   52.264   12.049  ?   ?  0.000000 12.04927 
1 1 1    5  -37    7 o   62.516   7.4212   46.208   10.428   49.491   15.529   43.511   14.074   63.636   11.045   59.697   10.676 3.939640 15.36135 
1 1 1    5  -37    8 o  191.560   7.0211  428.134   30.780  422.753   43.904  433.336   43.165  188.529   10.196  191.086   9.8875 -2.557068 14.20321 
1 1 1    5  -37    9 o  163.811   9.9974  319.277   37.364   0.0000   0.0000  319.277   37.364  ?   ?   163.811   9.9974 0.000000 9.997440 
1 1 1    5  -37   10 o  147.732   6.7903  254.807   22.935  228.492   31.692  283.747   33.234  138.374   10.059  154.635   9.4198 -16.26152 13.78119 
1 1 1    5  -37   11 o   52.108   13.959   34.547   17.009   0.0000   0.0000   34.547   17.009  ?   ?    52.108   13.959 0.000000 13.95901 
1 1 1    5  -37   12 o  118.527   6.8071  164.445   18.418  128.374   25.090  206.601   27.123  103.035   10.782  131.898   9.0247 -28.86256 14.06025 
1 1 1    5  -37   13 o   59.318   8.5688   42.309   11.315   32.365   14.623   57.145   17.861   50.561   12.649   67.832   11.921 -17.27063 17.38123 
1 1 1    5  -37   14 o  113.610   7.1183  151.722   18.446  136.383   26.240  166.709   25.936  105.897   10.967  117.896   9.6817 -11.99896 14.62939 
1 1 1    5  -37   15 o   41.538   11.557   21.635   11.405   21.278   16.290   21.977   15.974   41.972   14.220   42.388   14.078 -0.4166451 20.01002 
1 1 1    5  -37   16 o  108.046   7.0115  137.539   17.273  120.722   25.783  151.231   23.265   98.905   11.591  112.292   9.1161 -13.38679 14.74658 
1 1 1    5  -37   17 o   94.424   11.397  110.337   24.171  110.337   24.171   0.0000   0.0000   94.424   11.397  ?   ?  0.000000 11.39682 
1 1 1    5  -37   18 o   34.825   14.337   8.1432   18.446   8.1432   18.446   0.0000   0.0000   34.825   14.337  ?   ?  0.000000 14.33695 
1 1 1    5  -37   19 o   87.837   7.5668   92.077   15.088  126.382   24.449   70.974   19.175  101.130   10.708   75.104   11.503 26.02610 15.71579 
1 1 1    5  -37   20 o   18.404   8.4940  -5.8455   8.3597   18.731   17.430 -13.1875   9.5269   39.821   14.598   17.150   8.2496 22.67129 16.76773 
1 1 1    5  -37   21 o   15.766   7.2594  -4.2059   6.0557 -20.2018   8.6317   11.298   8.4981   14.015   6.9616   30.765   10.270 -16.74990 12.40687 
1 1 1    5  -37   22 o   48.056   11.582   30.175   12.608   0.0000   0.0000   30.175   12.608  ?   ?    48.056   11.582 0.000000 11.58184 
1 1 1    5  -37   23 o   63.842   7.4886   49.459   10.752   40.884   15.726   56.985   14.733   55.248   12.685   67.319   9.8374 -12.07111 16.05257 
1 1 1    5  -37   24 o   32.039   9.5701   13.023   7.5659   7.3987   10.602   18.860   10.800   28.342   11.143   37.887   11.461 -9.545828 15.98472 
1 1 1    5  -37   25 o   65.279   7.5043   52.132   11.026   50.618   16.070   53.478   15.157   61.632   11.803   64.182   10.676 -2.550838 15.91551 
1 1 1    5  -37   26 f   77.538   7.0811   73.187   12.448   81.468   18.045   65.669   17.194   79.542   10.125   70.675   10.968 8.867523 14.92693 
1 1 1    5  -37   27 o   41.859   12.129   24.396   12.309   0.0000   0.0000   24.396   12.309  ?   ?    41.859   12.129 0.000000 12.12864 
1 1 1    5  -37   28 o   39.169   11.958   21.420   11.722   21.420   11.722   0.0000   0.0000   39.169   11.958  ?   ?  0.000000 11.95829 
1 1 1    5  -37   29 o   61.270   12.167   52.555   16.486   52.555   16.486   0.0000   0.0000   61.270   12.167  ?   ?  0.000000 12.16659 
1 1 1    5  -36    1 o  177.413   10.065  371.035   40.767   0.0000   0.0000  371.035   40.767  ?   ?   177.413   10.065 0.000000 10.06495 
1 1 1    5  -36    2 o   62.672   7.4307   46.246   10.468   40.245   14.008   53.837   15.755   57.506   11.027   66.851   10.636 -9.345264 15.32068 
1 1 1    5  -36    3 f   81.756   10.199   79.676   18.701   0.0000   0.0000   79.676   18.701  ?   ?    81.756   10.199 0.000000 10.19929 
1 1 1    5  -36    4 f  209.221   7.2646  508.795   34.790  483.596   48.968  534.479   49.437  202.394   10.591  213.050   10.151 -10.65575 14.67018 
1 1 1    5  -36    5 o  258.633   7.9737  779.378   47.220  719.836   66.783  838.904   66.774  246.126   11.871  266.435   10.956 -20.30849 16.15406 
1 1 1    5  -36    6 o  126.157   6.4087  184.744   18.474  167.340   26.245  201.835   26.009  119.081   9.6978  131.202   8.6963 -12.12106 13.02588 
1 1 1    5  -36    7 o   39.940   12.010   19.196   11.885   19.196   11.885   0.0000   0.0000   39.940   12.010  ?   ?  0.000000 12.00975 
1 1 1    5  -36    8 o   76.238   9.8270   69.310   16.776   69.310   16.776   0.0000   0.0000   76.238   9.8270  ?   ?  0.000000 9.826959 
1 1 1    5  -36    9 o  115.700   6.3517  155.536   16.782  150.434   24.000  160.419   23.476  112.894   9.3575  116.783   8.8345 -3.888824 12.86896 
1 1 1    5  -36   10 o   65.888   8.0714   51.364   11.937   42.071   15.519   64.826   18.679   58.463   11.983   73.086   11.530 -14.62386 16.62930 
1 1 1    5  -36   11 o   41.460   10.480   21.094   9.9641   15.420   12.673   30.279   16.125   36.944   12.542   49.299   13.751 -12.35503 18.61164 
1 1 1    5  -36   12 f  219.148   10.752  570.940   53.852   0.0000   0.0000  570.940   53.852  ?   ?   219.148   10.752 0.000000 10.75204 
1 1 1    5  -36   13 o   32.149   13.107   5.8391   15.228   0.0000   0.0000   5.8391   15.228  ?   ?    32.149   13.107 0.000000 13.10686 
1 1 1    5  -36   14 o   94.843   6.7843  105.235   14.653  109.559   20.346  100.576   21.121   95.922   9.3722   91.539   10.240 4.382774 13.88165 
1 1 1    5  -36   15 o   93.699   7.3249  103.197   15.609  116.988   23.225   91.837   21.079   98.595   10.434   87.095   10.788 11.49931 15.00808 
1 1 1    5  -36   16 o   98.742   7.3987  114.760   16.626  103.932   23.582  125.462   23.444   92.309   11.385  102.130   10.148 -9.821594 15.25080 
1 1 1    5  -36   17 o  131.113   7.0243  201.687   21.036  217.725   29.888  185.944   29.612  134.841   9.7345  124.125   10.505 10.71622 14.32208 
1 1 1    5  -36   18 o  111.232   6.7617  145.256   17.160  136.587   25.955  151.990   22.873  105.910   10.843  112.822   8.9161 -6.911697 14.03805 
1 1 1    5  -36   19 o   59.513   14.460   46.316   19.530   46.316   19.530   0.0000   0.0000   59.513   14.460  ?   ?  0.000000 14.45963 
1 1 1    5  -36   20 o   82.740   6.6321   80.794   12.474   70.854   17.591   90.849   17.692   75.884   10.384   86.747   9.0285 -10.86344 13.76041 
1 1 1    5  -36   21 o   31.067   9.9905   11.576   8.0749   9.0614   12.307   13.477   10.700   31.298   12.090   33.815   11.524 -2.517420 16.70245 
1 1 1    5  -36   22 o   39.365   9.6453   19.507   8.6346   23.332   13.138   16.599   11.456   42.474   12.593   36.605   11.910 5.869278 17.33307 
1 1 1    5  -36   24 o   60.299   10.705   46.293   14.256   0.0000   0.0000   46.293   14.256  ?   ?    60.299   10.705 0.000000 10.70489 
1 1 1    5  -36   25 o   41.126   9.1552   21.447   8.4094   10.354   11.642   33.551   12.160   31.250   11.836   50.921   10.755 -19.67053 15.99239 
1 1 1    5  -36   26 o   21.034   9.3849  -2.2151   9.1975   0.0000   0.0000  -2.2151   9.1975  ?   ?    21.034   9.3849 0.000000 9.384863 
1 1 1    5  -36   27 o   97.474   6.6344  114.235   14.737  119.258   21.656  109.904   20.111   96.940   9.8829   93.345   9.5317 3.595032 13.73045 
1 1 1    5  -36   28 o   35.574   9.4718   16.531   7.8611   8.0497   10.921   25.650   11.325   28.631   11.293   43.499   11.267 -14.86855 15.95253 
1 1 1    5  -36   29 o   24.631   10.759   0.9052   11.492   0.9052   11.492   0.0000   0.0000   24.631   10.759  ?   ?  0.000000 10.75895 
1 1 1    5  -35    0 o  230.750   7.5953  617.950   40.123  585.315   56.076  652.184   57.434  223.058   11.000  235.665   10.659 -12.60658 15.31699 
1 1 1    5  -35    1 o   93.463   9.9013  103.098   20.892   0.0000   0.0000  103.098   20.892  ?   ?    93.463   9.9013 0.000000 9.901326 
1 1 1    5  -35    2 o   25.631   11.234  -2.5909   12.624   0.0000   0.0000  -2.5909   12.624  ?   ?    25.631   11.234 0.000000 11.23417 
1 1 1    5  -35    3 o  201.200   7.1925  469.151   33.121  429.336   46.250  511.065   47.454  191.234   10.591  208.982   9.9336 -17.74774 14.52074 
1 1 1    5  -35    4 o  125.767   6.4217  183.186   18.453  163.099   26.025  203.495   26.170  117.856   9.7189  132.024   8.6950 -14.16846 13.04073 
1 1 1    5  -35    5 o   38.527   11.429   17.711   10.819   0.0000   0.0000   17.711   10.819  ?   ?    38.527   11.429 0.000000 11.42862 
1 1 1    5  -35    6 o   44.713   8.5194   23.982   8.4139   18.368   12.209   29.060   11.612   39.467   12.233   48.911   10.658 -9.443596 16.22424 
1 1 1    5  -35    7 o   62.209   7.2742   45.408   10.178   55.544   14.701   36.077   14.105   68.356   9.6499   54.397   11.661 13.95895 15.13626 
1 1 1    5  -35    8 o   56.855   11.306   39.254   14.217   39.254   14.217   0.0000   0.0000   56.855   11.306  ?   ?  0.000000 11.30593 
1 1 1    5  -35    9 o   78.958   9.9116   73.974   17.546   73.974   17.546   0.0000   0.0000   78.958   9.9116  ?   ?  0.000000 9.911602 
1 1 1    5  -35   10 o   99.457   6.4252  114.845   14.571  111.702   21.049  117.737   20.191   97.331   9.5566  100.133   8.8881 -2.801537 13.05096 
1 1 1    5  -35   11 o   88.690   6.6066   91.529   13.336   96.303   19.134   87.019   18.597   90.323   9.3771   85.744   9.6273 4.578392 13.43930 
1 1 1    5  -35   12 o   83.408   7.2897   81.326   13.799   71.772   18.254   94.063   21.077   77.471   10.553   88.862   10.552 -11.39148 14.92341 
1 1 1    5  -35   13 o  109.635   10.196  142.442   25.331   0.0000   0.0000  142.442   25.331  ?   ?   109.635   10.196 0.000000 10.19574 
1 1 1    5  -35   14 o  147.089   9.8885  255.445   33.150   0.0000   0.0000  255.445   33.150  ?   ?   147.089   9.8885 0.000000 9.888530 
1 1 1    5  -35   15 f   63.450   8.6193   47.917   12.213   35.708   15.812   65.971   19.229   53.527   13.014   73.618   11.792 -20.09143 17.56170 
1 1 1    5  -35   16 o  203.864   7.1509  484.399   33.368  481.146   47.463  487.579   46.920  201.389   10.315  202.861   10.121 -1.472031 14.45124 
1 1 1    5  -35   17 o   61.134   8.6031   44.681   11.724   64.270   19.325   33.272   14.748   72.310   12.084   51.559   12.589 20.75114 17.44998 
1 1 1    5  -35   18 o   71.519   7.4006   60.394   11.958   68.141   18.027   54.306   15.981   74.854   10.819   66.679   10.826 8.175461 15.30502 
1 1 1    5  -35   19 o   36.573   9.9305   16.468   8.5385 -14.1823   13.059   39.358   11.285   21.303   10.081   57.083   8.9151 -35.78008 13.45765 
1 1 1    5  -35   20 o   44.605   12.979   25.111   14.069   25.111   14.069   0.0000   0.0000   44.605   12.979  ?   ?  0.000000 12.97928 
1 1 1    5  -35   21 o  146.706   9.6291  258.502   32.205  258.502   32.205   0.0000   0.0000  146.706   9.6291  ?   ?  0.000000 9.629128 
1 1 1    5  -35   22 o   78.769   10.483   76.280   18.460   76.280   18.460   0.0000   0.0000   78.769   10.483  ?   ?  0.000000 10.48277 
1 1 1    5  -35   23 o   32.468   10.080   12.867   8.2867   21.052   12.828   7.0038   10.856   40.727   12.524   28.840   11.294 11.88789 16.86456 
1 1 1    5  -35   24 f   75.476   9.9851   70.381   16.853   0.0000   0.0000   70.381   16.853  ?   ?    75.476   9.9851 0.000000 9.985054 
1 1 1    5  -35   25 o   55.062   10.379   38.344   12.621   0.0000   0.0000   38.344   12.621  ?   ?    55.062   10.379 0.000000 10.37893 
1 1 1    5  -35   26 o   55.036   8.3666   37.275   10.224   55.637   15.083   21.667   13.906   66.452   10.229   40.693   13.113 25.75875 16.63054 
1 1 1    5  -35   27 o   41.094   9.0207   21.403   8.2645   19.062   11.615   23.803   11.762   38.186   11.946   42.379   11.715 -4.192795 16.73228 
1 1 1    5  -35   28 f   32.344   12.165   11.842   12.250   11.842   12.250   0.0000   0.0000   32.344   12.165  ?   ?  0.000000 12.16516 
1 1 1    5  -35   29 o   51.355   8.2385   33.032   9.3712   39.095   14.559   28.743   12.245   53.539   12.142   46.053   11.605 7.485867 16.79632 
1 1 1    5  -35   30 o   45.754   12.868   29.690   14.059   29.690   14.059   0.0000   0.0000   45.754   12.868  ?   ?  0.000000 12.86805 
1 1 1    5  -35   31 o   23.560   10.377  -0.0000   10.890  -0.0000   10.890   0.0000   0.0000   23.560   10.377  ?   ?  0.000000 10.37663 
1 1 1    5  -34    0 o   73.323   7.1538   62.699   11.872   64.108   16.354   61.130   17.262   73.576   9.9509   71.600   10.857 1.976028 14.72703 
1 1 1    5  -34    1 o   27.284   11.298   2.5022   11.544   0.0000   0.0000   2.5022   11.544  ?   ?    27.284   11.298 0.000000 11.29777 
1 1 1    5  -34    2 o   86.025   10.047   87.250   19.440   0.0000   0.0000   87.250   19.440  ?   ?    86.025   10.047 0.000000 10.04663 
1 1 1    5  -34    3 o  154.195   9.5870  277.366   33.721   0.0000   0.0000  277.366   33.721  ?   ?   154.195   9.5870 0.000000 9.586998 
1 1 1    5  -34    4 o   47.107   8.2471   26.427   8.5818   22.373   12.383   30.174   11.904   43.085   12.062   49.951   10.717 -6.866524 16.13515 
1 1 1    5  -34    5 o   19.102   8.2122  -0.4751   6.4829   18.563   9.5977 -16.4495   8.7916   39.234   10.475   15.439   7.5411 23.79560 12.90684 
1 1 1    5  -34    6 o  115.220   6.3472  153.571   16.701  130.934   23.854  175.334   23.389  105.624   9.9693  122.743   8.3622 -17.11928 13.01209 
1 1 1    5  -34    7 o   17.569   7.8566  -2.7757   6.4852   12.197   9.6662 -15.0329   8.7457   33.074   10.950   15.791   7.6697 17.28331 13.36907 
1 1 1    5  -34    8 o  161.976   6.6586  303.373   24.672  328.342   35.534  280.132   34.283  167.847   9.2709  154.871   9.7049 12.97565 13.42144 
1 1 1    5  -34    9 o  123.998   9.2239  179.667   26.032  179.667   26.032   0.0000   0.0000  123.998   9.2239  ?   ?  0.000000 9.223943 
1 1 1    5  -34   10 o   82.334   9.8324   80.053   18.192   80.053   18.192   0.0000   0.0000   82.334   9.8324  ?   ?  0.000000 9.832360 
1 1 1    5  -34   11 o   83.934   6.6929   81.905   12.772   76.237   18.225   87.374   17.903   80.217   10.136   86.187   9.2034 -5.970284 13.69123 
1 1 1    5  -34   12 o  272.048   8.1216  859.611   50.594  848.739   72.023  870.202   71.088  268.416   11.733  271.983   11.427 -3.566925 16.37798 
1 1 1    5  -34   13 o  203.770   7.2304  481.453   33.722  461.974   47.273  501.635   48.118  198.375   10.432  206.851   10.179 -8.476746 14.57480 
1 1 1    5  -34   14 f  135.476   9.9129  215.754   30.574   0.0000   0.0000  215.754   30.574  ?   ?   135.476   9.9129 0.000000 9.912909 
1 1 1    5  -34   15 o   91.885   9.3354   99.598   19.392   0.0000   0.0000   99.598   19.392  ?   ?    91.885   9.3354 0.000000 9.335419 
1 1 1    5  -34   16 o  124.301   6.4315  179.316   18.265  180.999   26.152  177.713   25.520  124.071   9.2615  122.981   9.1166 1.089439 12.99572 
1 1 1    5  -34   17 o   88.709   6.4596   91.642   13.046   76.745   18.195  107.406   18.716   80.183   10.124   95.511   8.6415 -15.32875 13.31040 
1 1 1    5  -34   18 o   16.272   7.5737  -6.1287   6.8613 -23.2271   11.225   4.0705   8.6694   16.797   8.2683   25.153   10.017 -8.356611 12.98847 
1 1 1    5  -34   19 o   71.567   7.2731   60.260   11.767   50.871   17.448   68.094   15.937   64.167   12.309   75.504   9.4109 -11.33773 15.49424 
1 1 1    5  -34   20 o  111.720   6.4130  145.565   16.355  135.345   23.185  155.690   23.076  106.585   9.5912  114.684   8.8455 -8.098953 13.04738 
1 1 1    5  -34   21 o   75.262   10.875   69.084   18.219   69.084   18.219   0.0000   0.0000   75.262   10.875  ?   ?  0.000000 10.87453 
1 1 1    5  -34   22 o  144.817   9.6222  250.927   31.763  250.927   31.763   0.0000   0.0000  144.817   9.6222  ?   ?  0.000000 9.622208 
1 1 1    5  -34   23 o   67.767   7.4928   54.637   11.446   48.516   16.776   59.969   15.657   61.996   12.238   70.077   10.032 -8.080723 15.82443 
1 1 1    5  -34   24 o  100.198   8.9671  120.791   20.380   0.0000   0.0000  120.791   20.380  ?   ?   100.198   8.9671 0.000000 8.967119 
1 1 1    5  -34   25 o   38.136   10.008   18.289   8.8577   18.233   13.489   18.331   11.745   38.537   12.940   38.263   12.019 0.2732849 17.66052 
1 1 1    5  -34   26 o   29.238   11.218   8.0547   10.545   0.0000   0.0000   8.0547   10.545  ?   ?    29.238   11.218 0.000000 11.21815 
1 1 1    5  -34   27 o   32.015   9.3142   12.797   7.2458   18.271   11.020   8.6282   9.6170   37.795   11.605   28.928   10.800 8.866642 15.85296 
1 1 1    5  -34   28 o   44.667   9.2131   25.182   9.1205   27.972   13.488   22.831   12.380   45.765   12.504   41.579   12.197 4.186546 17.46735 
1 1 1    5  -34   29 o   41.771   9.4430   22.348   8.8293   6.5379   13.156   35.304   11.910   29.566   12.133   52.329   10.295 -22.76355 15.91201 
1 1 1    5  -34   30 o   50.861   8.4905   32.470   9.5509   18.984   14.028   44.123   13.040   37.892   13.183   58.513   10.086 -20.62096 16.59877 
1 1 1    5  -34   31 o   23.541   9.3196   4.7231   7.4625  -8.0546   11.546   13.892   9.7799   20.909   9.7626   32.826   11.018 -11.91681 14.72087 
1 1 1    5  -34   32 o   14.097   7.0179 -20.8519   8.9695 -20.8519   8.9695   0.0000   0.0000   14.097   7.0179  ?   ?  0.000000 7.017898 
1 1 1    5  -34   33 o   17.279   8.3360 -12.8566   9.8960 -12.8566   9.8960   0.0000   0.0000   17.279   8.3360  ?   ?  0.000000 8.335981 
1 1 1    5  -33    0 o  210.834   7.2900  513.630   35.181  507.044   49.320  520.454   50.200  208.630   10.344  211.362   10.392 -2.731537 14.66302 
1 1 1    5  -33    1 o  141.671   6.5526  231.824   21.224  214.247   29.509  250.660   30.548  135.592   9.5545  146.815   9.1213 -11.22298 13.20934 
1 1 1    5  -33    2 o  207.878   7.2124  499.252   34.319  475.638   48.197  523.538   48.878  202.023   10.442  212.093   10.082 -10.06993 14.51493 
1 1 1    5  -33    3 o   51.041   12.409   31.649   14.377   0.0000   0.0000   31.649   14.377  ?   ?    51.041   12.409 0.000000 12.40908 
1 1 1    5  -33    4 o   27.834   10.593   6.3599   9.3539   0.0000   0.0000   6.3599   9.3539  ?   ?    27.834   10.593 0.000000 10.59343 
1 1 1    5  -33    5 o  175.167   6.7333  354.324   26.988  348.456   38.411  360.046   37.928  173.014   9.7235  175.954   9.4373 -2.939957 13.55028 
1 1 1    5  -33    6 o   96.560   6.3873  107.919   14.059  113.983   20.161  102.178   19.617   98.790   9.0009   93.434   9.2810 5.355858 12.92877 
1 1 1    5  -33    7 o  186.558   6.8530  402.015   29.259  386.291   41.708  417.251   41.056  182.069   10.032  189.407   9.4856 -7.337524 13.80606 
1 1 1    5  -33    8 o  152.028   6.4985  266.953   22.596  274.913   32.330  259.350   31.594  153.698   9.2180  149.253   9.2798 4.444321 13.08001 
1 1 1    5  -33    9 o  181.181   6.7953  379.252   28.174  361.420   40.176  396.507   39.521  176.055   9.9955  184.615   9.3688 -8.559937 13.69981 
1 1 1    5  -33   10 o  207.420   7.1277  497.357   33.842  519.517   48.211  475.833   47.515  211.141   9.9887  201.945   10.298 9.196518 14.34624 
1 1 1    5  -33   11 o   96.867   9.4099  109.958   20.633  109.958   20.633   0.0000   0.0000   96.867   9.4099  ?   ?  0.000000 9.409879 
1 1 1    5  -33   12 o  237.767   7.5764  654.391   41.244  605.051   58.608  702.798   58.052  227.264   11.285  245.389   10.343 -18.12576 15.30740 
1 1 1    5  -33   13 o   62.432   7.5664   45.726   10.608   44.612   15.242   46.773   14.774   60.836   11.346   62.478   10.700 -1.642132 15.59562 
1 1 1    5  -33   14 o  105.734   6.4273  129.502   15.505  120.397   22.259  138.085   21.611  101.245   9.7092  108.723   8.7445 -7.477592 13.06657 
1 1 1    5  -33   15 o   67.126   10.861   53.996   16.143   53.996   16.143   0.0000   0.0000   67.126   10.861  ?   ?  0.000000 10.86094 
1 1 1    5  -33   16 o   31.806   11.637   9.7644   11.067   0.0000   0.0000   9.7644   11.067  ?   ?    31.806   11.637 0.000000 11.63657 
1 1 1    5  -33   17 o  191.029   6.9102  422.980   30.212  361.127   42.564  485.779   42.889  175.138   10.652  203.878   9.2001 -28.73967 14.07496 
1 1 1    5  -33   18 o  102.143   6.3963  121.147   14.902  108.728   20.984  133.784   21.167   95.935   9.6731  106.788   8.7224 -10.85287 13.02499 
1 1 1    5  -33   19 o  164.150   6.7270  312.807   25.260  318.191   36.282  307.742   35.190  164.464   9.6660  161.790   9.5301 2.673782 13.57397 
1 1 1    5  -33   20 o   49.878   13.032   30.918   15.063   30.918   15.063   0.0000   0.0000   49.878   13.032  ?   ?  0.000000 13.03184 
1 1 1    5  -33   21 o   27.772   10.150   7.5428   8.4165   22.028   12.955  -3.0373   11.071   42.400   12.487   23.501   10.402 18.89920 16.25181 
1 1 1    5  -33   22 o   53.565   12.752   35.997   15.433   35.997   15.433   0.0000   0.0000   53.565   12.752  ?   ?  0.000000 12.75239 
1 1 1    5  -33   24 o  104.856   6.6752  128.961   15.962  160.470   23.077  100.055   22.103  116.110   8.7339   90.585   10.860 25.52495 13.93633 
1 1 1    5  -33   25 o   43.721   8.8499   23.481   8.5654   19.901   13.914   25.666   10.869   40.268   13.128   45.249   10.655 -4.980389 16.90774 
1 1 1    5  -33   26 o   87.234   6.8302   89.953   13.550   87.624   19.633   92.071   18.725   84.473   10.355   87.041   9.5402 -2.567734 14.07960 
1 1 1    5  -33   27 o   88.136   9.6250   95.003   19.131   0.0000   0.0000   95.003   19.131  ?   ?    88.136   9.6250 0.000000 9.625037 
1 1 1    5  -33   28 o   72.756   7.2728   63.433   11.968   73.885   17.459   54.168   16.437   77.099   10.123   65.168   11.419 11.93145 15.25941 
1 1 1    5  -33   29 o   44.727   9.4494   25.275   9.3848   30.373   13.906   21.012   12.717   47.796   12.538   40.136   12.492 7.660072 17.69896 
1 1 1    5  -33   30 o   59.808   7.9194   43.836   10.591   42.482   15.501   45.021   14.505   56.441   12.326   58.872   11.156 -2.430969 16.62523 
1 1 1    5  -33   31 o   28.413   9.8771   9.5587   7.8734   3.0767   11.953   14.526   10.464   26.572   11.279   33.832   11.397 -7.259117 16.03489 
1 1 1    5  -33   32 o   80.053   7.0682   77.964   12.838   91.766   18.516   65.186   17.816   84.840   9.6943   69.977   11.505 14.86251 15.04497 
1 1 1    5  -33   33 o   19.863   9.2424  -6.7720   10.208  -6.7720   10.208   0.0000   0.0000   19.863   9.2424  ?   ?  0.000000 9.242438 
1 1 1    5  -33   34 o   37.497   12.721   19.673   13.037   19.673   13.037   0.0000   0.0000   37.497   12.721  ?   ?  0.000000 12.72104 
1 1 1    5  -32    0 o  154.014   9.2769  275.497   32.602  275.497   32.602   0.0000   0.0000  154.014   9.2769  ?   ?  0.000000 9.276863 
1 1 1    5  -32    1 o  232.682   7.5554  625.194   40.248  594.983   56.704  655.867   57.136  226.055   10.975  237.512   10.520 -11.45685 15.20244 
1 1 1    5  -32    2 o  134.723   6.4683  209.490   19.919  210.081   27.815  208.869   28.538  134.467   9.0763  134.022   9.3471 0.4447632 13.02873 
1 1 1    5  -32    3 o  147.286   6.5120  250.309   21.933  224.091   30.837  277.152   31.202  138.756   9.7566  154.579   8.8420 -15.82307 13.16710 
1 1 1    5  -32    4 o  131.187   6.3375  198.608   19.003  187.393   27.036  209.558   26.715  126.907   9.3589  134.366   8.7201 -7.459511 12.79175 
1 1 1    5  -32    5 o   61.338   10.117   44.732   13.731   0.0000   0.0000   44.732   13.731  ?   ?    61.338   10.117 0.000000 10.11716 
1 1 1    5  -32    6 o   81.379   6.5187   76.759   12.059   75.092   17.451   78.283   16.684   79.941   9.7222   81.775   9.0513 -1.834396 13.28330 
1 1 1    5  -32    7 o   43.919   8.6705   23.067   8.4197   31.763   12.356   15.529   11.504   51.352   10.837   36.985   11.927 14.36737 16.11537 
1 1 1    5  -32    8 o   90.937   6.4249   95.719   13.308   91.082   19.188  100.018   18.473   88.147   9.6531   92.580   8.8100 -4.433510 13.06892 
1 1 1    5  -32    9 o  170.289   6.6604  334.683   25.951  340.646   37.099  328.969   36.313  171.202   9.4897  168.242   9.4533 2.959793 13.39474 
1 1 1    5  -32   10 o  119.845   8.9648  167.187   24.451   0.0000   0.0000  167.187   24.451  ?   ?   119.845   8.9648 0.000000 8.964755 
1 1 1    5  -32   11 o  277.250   8.1897  889.483   51.995  831.722   73.897  946.116   73.172  266.587   12.123  284.773   11.231 -18.18634 16.52581 
1 1 1    5  -32   12 o  153.443   9.2384  273.922   32.346  273.922   32.346   0.0000   0.0000  153.443   9.2384  ?   ?  0.000000 9.238380 
1 1 1    5  -32   13 o  186.114   9.8643  403.533   41.936  403.533   41.936   0.0000   0.0000  186.114   9.8643  ?   ?  0.000000 9.864310 
1 1 1    5  -32   14 o  287.506   8.3201  957.921   54.779  1078.67   78.210  841.646   76.750  303.746   11.251  267.612   12.545 36.13412 16.85167 
1 1 1    5  -32   15 o  109.008   6.4559  137.545   16.061  122.239   23.119  151.823   22.328  102.019   10.014  114.131   8.5972 -12.11140 13.19840 
1 1 1    5  -32   16 o  103.438   6.3922  123.904   15.083  106.866   21.254  141.191   21.409   95.330   9.8680  110.021   8.5556 -14.69105 13.06046 
1 1 1    5  -32   17 o  116.899   8.7636  159.528   23.314   0.0000   0.0000  159.528   23.314  ?   ?   116.899   8.7636 0.000000 8.763570 
1 1 1    5  -32   18 o   78.021   9.7566   72.030   17.070   0.0000   0.0000   72.030   17.070  ?   ?    78.021   9.7566 0.000000 9.756602 
1 1 1    5  -32   19 o  178.260   9.6736  372.117   39.383  372.117   39.383   0.0000   0.0000  178.260   9.6736  ?   ?  0.000000 9.673608 
1 1 1    5  -32   20 o   83.066   6.9759   80.475   13.161   87.779   19.405   74.253   17.910   86.027   10.027   79.007   10.121 7.020302 14.24711 
1 1 1    5  -32   21 o   63.394   7.8692   47.436   11.191   52.964   16.755   42.983   15.036   66.066   11.479   59.375   11.462 6.691193 16.22182 
1 1 1    5  -32   22 o  103.109   9.2635  125.629   21.663   0.0000   0.0000  125.629   21.663  ?   ?   103.109   9.2635 0.000000 9.263550 
1 1 1    5  -32   23 f   61.918   12.176   47.347   16.667   47.347   16.667   0.0000   0.0000   61.918   12.176  ?   ?  0.000000 12.17598 
1 1 1    5  -32   24 o   50.314   12.944   31.842   15.015   31.842   15.015   0.0000   0.0000   50.314   12.944  ?   ?  0.000000 12.94400 
1 1 1    5  -32   25 o   75.866   7.1855   67.901   12.348   63.716   17.891   71.709   17.064   72.044   11.196   77.043   9.8892 -4.998825 14.93811 
1 1 1    5  -32   26 o   50.394   8.3620   30.750   9.3218   38.719   13.159   22.722   13.208   55.888   10.660   42.540   12.629 13.34750 16.52647 
1 1 1    5  -32   27 o   34.336   9.2389   14.586   7.4309   16.348   11.254   13.224   9.8944   36.643   11.795   33.439   11.079 3.204029 16.18262 
1 1 1    5  -32   28 o   52.021   10.696   34.097   12.329   0.0000   0.0000   34.097   12.329  ?   ?    52.021   10.696 0.000000 10.69558 
1 1 1    5  -32   29 o   49.305   7.8941   29.626   8.6217   34.427   12.522   25.299   11.888   52.023   10.852   44.264   11.584 7.759811 15.87260 
1 1 1    5  -32   30 o   29.848   9.3302   10.907   7.0862   21.705   10.754   2.6209   9.4206   40.960   11.154   24.333   10.152 16.62621 15.08231 
1 1 1    5  -32   31 o   38.065   9.5082   18.505   8.2721   25.457   11.528   11.126   11.877   44.016   11.351   31.946   11.986 12.07058 16.50802 
1 1 1    5  -32   32 o   47.428   11.846   30.200   12.840   30.200   12.840   0.0000   0.0000   47.428   11.846  ?   ?  0.000000 11.84578 
1 1 1    5  -32   33 o   40.191   9.2795   20.891   8.3767   14.202   11.600   28.180   12.110   33.638   11.964   45.616   11.566 -11.97772 16.64088 
1 1 1    5  -32   34 o   58.962   10.925   46.347   14.224   46.347   14.224   0.0000   0.0000   58.962   10.925  ?   ?  0.000000 10.92520 
1 1 1    5  -32   35 o   30.241   11.844   10.036   11.939   10.036   11.939   0.0000   0.0000   30.241   11.844  ?   ?  0.000000 11.84407 
1 1 1    5  -31    0 o  228.272   10.557  605.062   55.096  605.062   55.096   0.0000   0.0000  228.272   10.557  ?   ?  0.000000 10.55718 
1 1 1    5  -31    1 f  238.079   10.773  658.333   58.642  658.333   58.642   0.0000   0.0000  238.079   10.773  ?   ?  0.000000 10.77250 
1 1 1    5  -31    2 o   90.520   6.6505   94.826   13.704   97.664   19.166   91.857   19.603   91.469   9.2679   88.579   9.8185 2.889580 13.50179 
1 1 1    5  -31    3 o  157.991   6.5763  287.812   23.767  271.735   33.469  304.165   33.755  152.992   9.5910  161.991   9.1266 -8.998749 13.23941 
1 1 1    5  -31    4 o  125.203   6.3417  180.847   18.143  170.780   25.630  190.958   25.686  121.202   9.2953  128.292   8.7866 -7.090492 12.79091 
1 1 1    5  -31    5 o  106.249   6.2414  130.338   15.135  136.122   21.717  124.876   21.105  108.205   8.8316  103.584   8.9763 4.621132 12.59251 
1 1 1    5  -31    6 o  117.857   8.9752  161.410   24.067   0.0000   0.0000  161.410   24.067  ?   ?   117.857   8.9752 0.000000 8.975244 
1 1 1    5  -31    7 o  178.495   9.5377  369.608   38.886   0.0000   0.0000  369.608   38.886  ?   ?   178.495   9.5377 0.000000 9.537691 
1 1 1    5  -31    8 o  144.581   6.4001  241.089   21.160  212.789   30.326  267.941   29.540  135.222   9.8503  152.088   8.5065 -16.86574 13.01494 
1 1 1    5  -31    9 o  298.614   8.5251  1030.81   58.299  1029.48   82.887  1032.11   82.015  297.112   12.195  297.552   12.048 -0.4405518 17.14316 
1 1 1    5  -31   10 o  125.016   6.3718  180.395   18.201  174.901   26.004  185.672   25.484  122.604   9.3218  126.434   8.8481 -3.830116 12.85246 
1 1 1    5  -31   11 o  115.312   6.3818  153.570   16.804  146.698   24.038  160.138   23.501  112.186   9.4339  117.368   8.7985 -5.182114 12.90008 
1 1 1    5  -31   12 o  131.518   8.6050  200.809   25.801   0.0000   0.0000  200.809   25.801  ?   ?   131.518   8.6050 0.000000 8.604956 
1 1 1    5  -31   13 o  241.643   10.890  680.238   60.172  680.238   60.172   0.0000   0.0000  241.643   10.890  ?   ?  0.000000 10.89019 
1 1 1    5  -31   14 o   83.372   9.7338   81.676   18.254   81.676   18.254   0.0000   0.0000   83.372   9.7338  ?   ?  0.000000 9.733810 
1 1 1    5  -31   15 f  234.754   7.4265  636.927   39.916  693.678   57.051  582.505   55.868  244.113   10.217  223.407   10.942 20.70619 14.97052 
1 1 1    5  -31   16 o  137.949   6.1994  219.735   19.555  206.679   27.985  232.192   27.336  133.181   9.2230  141.372   8.4737 -8.190308 12.52464 
1 1 1    5  -31   17 o   48.121   8.3082   27.558   8.8340   38.537   12.202   15.467   12.806   56.821   9.7167   37.429   12.608 19.39170 15.91779 
1 1 1    5  -31   19 o   89.477   9.4670   94.121   19.125   0.0000   0.0000   94.121   19.125  ?   ?    89.477   9.4670 0.000000 9.466988 
1 1 1    5  -31   20 o   72.431   6.9673   61.200   11.426   39.474   15.827   84.852   16.514   56.845   12.487   85.065   8.5855 -28.22026 15.15385 
1 1 1    5  -31   21 o  107.199   9.2153  134.885   22.427   0.0000   0.0000  134.885   22.427  ?   ?   107.199   9.2153 0.000000 9.215287 
1 1 1    5  -31   22 o   84.841   6.7750   83.852   13.068   83.671   19.883   83.989   17.338   83.799   10.586   84.372   9.1082 -0.5727386 13.96509 
1 1 1    5  -31   23 o  215.136   7.3164  538.101   36.031  529.569   51.305  546.406   50.614  211.791   10.601  215.322   10.283 -3.531860 14.76901 
1 1 1    5  -31   24 o   44.174   9.9231   23.845   9.8027   31.586   14.923   17.970   13.001   50.394   12.873   39.129   12.685 11.26493 18.07235 
1 1 1    5  -31   25 o   18.844   8.7399  -7.4162   9.0143  -7.4162   9.0143   0.0000   0.0000   18.844   8.7399  ?   ?  0.000000 8.739930 
1 1 1    5  -31   26 o   25.268   10.497   2.3735   10.010   2.3735   10.010   0.0000   0.0000   25.268   10.497  ?   ?  0.000000 10.49657 
1 1 1    5  -31   27 o   12.600   6.0479  -7.2083   5.0567   19.640   5.9976 -73.2114   9.4038   40.503   6.6929   0.0000   0.0000 40.50317 6.692903 
1 1 1    5  -31   28 f   21.963   8.9138   2.6499   7.0061   13.003   9.6152  -9.0681   10.229   33.186   10.918   19.634   9.1747 13.55120 14.26142 
1 1 1    5  -31   29 o   55.852   11.421   39.485   14.129   0.0000   0.0000   39.485   14.129  ?   ?    55.852   11.421 0.000000 11.42104 
1 1 1    5  -31   31 o   45.418   8.9098   25.714   8.9451   32.203   14.134   21.379   11.553   49.427   12.475   40.627   11.744 8.799511 17.13348 
1 1 1    5  -31   32 o   57.846   8.1775   41.069   10.542   49.425   15.454   33.797   14.417   61.849   11.316   50.299   12.546 11.54993 16.89561 
1 1 1    5  -31   33 o   83.638   10.335   88.981   19.395   88.981   19.395   0.0000   0.0000   83.638   10.335  ?   ?  0.000000 10.33504 
1 1 1    5  -31   34 o   29.413   9.7683   10.711   7.6905   22.124   12.464   3.6963   9.7723   40.279   12.338   24.965   10.371 15.31431 16.11788 
1 1 1    5  -31   35 o   28.813   11.039   8.9761   10.201   8.9761   10.201   0.0000   0.0000   28.813   11.039  ?   ?  0.000000 11.03885 
1 1 1    5  -31   36 o   53.466   11.448   39.144   13.608   39.144   13.608   0.0000   0.0000   53.466   11.448  ?   ?  0.000000 11.44770 
1 1 1    5  -30    0 o   75.076   6.6859   65.368   11.387   64.076   15.466   66.898   16.826   73.911   9.3355   75.429   9.9753 -1.517258 13.66231 
1 1 1    5  -30    1 o   88.376   9.0018   91.073   17.983   91.073   17.983   0.0000   0.0000   88.376   9.0018  ?   ?  0.000000 9.001805 
1 1 1    5  -30    2 o  215.051   10.255  536.184   50.412  536.184   50.412   0.0000   0.0000  215.051   10.255  ?   ?  0.000000 10.25523 
1 1 1    5  -30    3 o  176.098   6.7075  357.373   27.028  355.312   38.284  359.421   38.165  175.102   9.5737  176.132   9.4870 -1.029831 13.47806 
1 1 1    5  -30    4 o   74.123   6.6112   63.716   11.116   55.214   16.370   70.990   15.142   68.240   10.825   77.977   8.6142 -9.736931 13.83459 
1 1 1    5  -30    5 o  107.865   6.2099  134.260   15.291  138.753   21.909  129.994   21.350  109.296   8.8190  105.756   8.8886 3.539955 12.52125 
1 1 1    5  -30    6 o  129.339   6.2762  192.879   18.553  182.969   26.570  202.310   25.919  125.517   9.3000  132.137   8.6033 -6.620277 12.66918 
1 1 1    5  -30    7 o  341.998   13.190  1364.04  103.215   0.0000   0.0000  1364.04  103.215  ?   ?   341.998   13.190 0.000000 13.18971 
1 1 1    5  -30    8 o  131.857   8.9860  201.703   27.000   0.0000   0.0000  201.703   27.000  ?   ?   131.857   8.9860 0.000000 8.986045 
1 1 1    5  -30    9 o  166.551   6.5796  319.768   25.072  315.516   35.845  323.842   35.082  164.927   9.5212  167.163   9.1900 -2.235840 13.23289 
1 1 1    5  -30   10 o   32.842   9.6473   12.685   7.7406   3.3857   11.182   21.242   10.726   27.562   11.233   42.034   11.004 -14.47271 15.72517 
1 1 1    5  -30   11 o   75.046   6.3384   65.273   10.803   72.559   16.691   60.021   14.171   78.660   9.4450   71.553   8.8258 7.106865 12.92683 
1 1 1    5  -30   12 f  109.798   6.1627  139.162   15.449  182.365   22.961  103.423   20.884  125.463   8.0254   94.019   9.8347 31.44404 12.69359 
1 1 1    5  -30   13 o  182.887   6.7050  385.748   28.064  438.156   40.560  337.616   38.870  194.437   9.1250  170.427   9.9928 24.01031 13.53220 
1 1 1    5  -30   14 o  213.968   10.173  531.967   49.756  531.967   49.756   0.0000   0.0000  213.968   10.173  ?   ?  0.000000 10.17292 
1 1 1    5  -30   15 o  273.895   11.572  874.701   72.494  874.701   72.494   0.0000   0.0000  273.895   11.572  ?   ?  0.000000 11.57167 
1 1 1    5  -30   16 o  154.941   6.3318  276.975   22.443  304.275   32.139  250.995   31.353  161.956   8.6883  146.904   9.3586 15.05151 12.76982 
1 1 1    5  -30   17 o  185.444   9.7127  400.013   41.147  400.013   41.147   0.0000   0.0000  185.444   9.7127  ?   ?  0.000000 9.712745 
1 1 1    5  -30   18 o  264.519   7.9615  809.693   48.223  755.468   68.357  863.415   68.040  254.071   11.768  272.029   10.933 -17.95831 16.06298 
1 1 1    5  -30   19 o   42.591   12.253   21.747   12.604   0.0000   0.0000   21.747   12.604  ?   ?    42.591   12.253 0.000000 12.25261 
1 1 1    5  -30   20 o  240.350   10.795  675.563   59.327   0.0000   0.0000  675.563   59.327  ?   ?   240.350   10.795 0.000000 10.79487 
1 1 1    5  -30   21 f   67.481   7.1199   53.204   10.848   53.128   15.101   53.286   15.594   66.785   10.186   66.803   10.531 -0.1820374E-01 14.65112 
1 1 1    5  -30   22 o   76.893   6.7962   68.855   11.857   72.375   16.502   65.099   17.046   78.310   9.3787   73.980   10.333 4.330299 13.95427 
1 1 1    5  -30   23 o   21.508   8.7823   2.0385   6.8503   4.4684   10.730   0.3666   8.9002   27.639   11.097   22.919   9.7310 4.719477 14.75939 
1 1 1    5  -30   24 o  165.249   6.6896  316.684   25.290  299.303   35.763  334.069   35.767  159.570   9.8241  168.837   9.2765 -9.267380 13.51174 
1 1 1    5  -30   25 o   27.705   9.5547   8.2387   7.3614   13.390   11.415   4.5711   9.6318   34.792   11.902   26.543   10.562 8.248425 15.91248 
1 1 1    5  -30   26 o  123.031   9.2027  178.794   25.767  178.794   25.767   0.0000   0.0000  123.031   9.2027  ?   ?  0.000000 9.202688 
1 1 1    5  -30   27 o   82.856   9.6199   82.183   17.933   82.183   17.933   0.0000   0.0000   82.856   9.6199  ?   ?  0.000000 9.619854 
1 1 1    5  -30   28 o   81.528   7.0914   78.290   13.122  -0.3986   17.890  169.917   19.305   31.079   13.502  120.361   7.0272 -89.28169 15.22096 
1 1 1    5  -30   29 o  116.316   6.5946  158.684   17.512  182.736   25.195  136.202   24.359  123.698   8.9453  106.091   10.139 17.60699 13.52081 
1 1 1    5  -30   30 o  111.868   9.3606  151.034   23.786   0.0000   0.0000  151.034   23.786  ?   ?   111.868   9.3606 0.000000 9.360639 
1 1 1    5  -30   31 o   91.293   9.6010  101.807   19.793   0.0000   0.0000  101.807   19.793  ?   ?    91.293   9.6010 0.000000 9.600968 
1 1 1    5  -30   32 o   14.481   6.9154  -8.1777   6.4314   12.243   11.331 -17.8826   7.8115   32.826   11.808   13.458   6.6741 19.36841 13.56363 
1 1 1    5  -30   33 o   26.668   9.5032   7.8586   7.3214   3.8558   10.015   12.453   10.730   25.643   10.561   32.536   11.513 -6.892708 15.62373 
1 1 1    5  -30   34 o   47.896   12.875   31.321   14.439   31.321   14.439   0.0000   0.0000   47.896   12.875  ?   ?  0.000000 12.87491 
1 1 1    5  -30   35 o   26.831   9.8588   7.9233   7.9573   22.073   11.983  -3.2376   10.642   40.339   12.043   22.036   9.9417 18.30275 15.61628 
1 1 1    5  -30   36 o   60.096   11.983   49.275   15.929   49.275   15.929   0.0000   0.0000   60.096   11.983  ?   ?  0.000000 11.98300 
1 1 1    5  -30   37 o   38.838   11.744   20.904   11.342   20.904   11.342   0.0000   0.0000   38.838   11.744  ?   ?  0.000000 11.74389 
1 1 1    5  -29    0 o  172.378   6.7333  342.322   26.556  359.458   37.295  324.697   37.824  176.255   9.2626  167.376   9.9019 8.878418 13.55892 
1 1 1    5  -29    1 o  190.197   6.9335  416.753   30.181  377.653   42.204  457.675   43.176  180.492   10.242  198.900   9.4966 -18.40767 13.96719 
1 1 1    5  -29    2 o   72.714   6.8849   61.366   11.340   61.587   15.112   61.081   17.156   72.475   9.3102   71.911   10.735 0.5643997 14.21010 
1 1 1    5  -29    3 o  157.019   9.3206  285.493   33.399  285.493   33.399   0.0000   0.0000  157.019   9.3206  ?   ?  0.000000 9.320638 
1 1 1    5  -29    4 o  158.386   9.2586  290.442   33.471  290.442   33.471   0.0000   0.0000  158.386   9.2586  ?   ?  0.000000 9.258569 
1 1 1    5  -29    5 o   96.653   6.1871  107.837   13.637  108.708   19.633  107.025   18.956   96.673   8.9609   95.954   8.7122 0.7191086 12.49803 
1 1 1    5  -29    6 o  121.527   6.2863  170.269   17.454  196.141   25.408  147.149   24.018  130.155   8.5629  112.524   9.3966 17.63096 12.71297 
1 1 1    5  -29    7 o  273.181   8.0481  860.638   50.347  877.259   71.661  844.438   70.749  274.973   11.393  269.750   11.467 5.222839 16.16458 
1 1 1    5  -29    8 f  218.375   10.142  552.426   50.635   0.0000   0.0000  552.426   50.635  ?   ?   218.375   10.142 0.000000 10.14221 
1 1 1    5  -29    9 o  177.717   9.3937  365.723   38.135   0.0000   0.0000  365.723   38.135  ?   ?   177.717   9.3937 0.000000 9.393687 
1 1 1    5  -29   10 o  108.920   6.0872  136.846   15.139  150.532   22.429  125.391   20.518  113.905   8.6541  103.894   8.6946 10.01122 12.26742 
1 1 1    5  -29   11 o  136.936   6.2162  216.122   19.463  250.299   28.432  185.985   26.699  147.058   8.4696  126.560   9.2667 20.49818 12.55408 
1 1 1    5  -29   12 o  127.274   6.1790  186.767   17.974  217.730   26.425  160.107   24.521  137.113   8.4481  117.376   9.1860 19.73748 12.48006 
1 1 1    5  -29   13 o  336.894   9.1517  1312.41   70.614  1336.28  100.371  1289.03   99.362  338.466   12.960  332.372   13.066 6.093933 18.40324 
1 1 1    5  -29   14 o   90.821   5.8166   95.251   12.047   83.565   17.409  105.989   16.687   84.552   9.1260   95.574   7.6807 -11.02203 11.92803 
1 1 1    5  -29   15 o   89.834   5.8814   93.231   12.045   90.392   17.622   95.720   16.503   88.009   8.8545   90.732   8.0165 -2.722389 11.94433 
1 1 1    5  -29   16 o   29.638   10.249   9.2122   8.4724   9.2122   8.4724   0.0000   0.0000   29.638   10.249  ?   ?  0.000000 10.24903 
1 1 1    5  -29   17 o   35.302   11.485   14.028   10.653   14.028   10.653   0.0000   0.0000   35.302   11.485  ?   ?  0.000000 11.48500 
1 1 1    5  -29   18 o  142.784   6.2818  235.238   20.512  243.722   29.590  227.391   28.459  144.854   8.9545  139.906   8.9196 4.948654 12.63892 
1 1 1    5  -29   19 o   93.322   8.7925  101.673   18.589   0.0000   0.0000  101.673   18.589  ?   ?    93.322   8.7925 0.000000 8.792538 
1 1 1    5  -29   20 o  152.180   6.3780  267.386   22.201  245.596   31.443  289.050   31.352  145.186   9.4992  157.753   8.7030 -12.56702 12.88317 
1 1 1    5  -29   21 o   43.642   11.242   23.070   11.316   0.0000   0.0000   23.070   11.316  ?   ?    43.642   11.242 0.000000 11.24151 
1 1 1    5  -29   22 o   86.865   6.4274   87.524   12.708   82.490   17.316   93.400   18.710   83.796   9.1633   89.197   9.2857 -5.400795 13.04573 
1 1 1    5  -29   23 o   68.679   6.8566   55.025   10.651   51.787   14.281   59.084   15.989   66.017   9.7278   70.490   10.190 -4.473503 14.08759 
1 1 1    5  -29   24 o  130.123   6.3560  196.019   18.903  197.463   27.103  194.651   26.376  129.917   9.1589  129.037   8.9726 0.8803101 12.82157 
1 1 1    5  -29   25 o   96.793   6.5987  108.879   14.555  105.363   20.456  112.483   20.713   94.497   9.5750   97.728   9.3594 -3.230370 13.38952 
1 1 1    5  -29   26 o  115.466   6.4380  154.820   16.974  148.290   23.914  161.449   24.096  112.183   9.3849  117.198   9.0384 -5.015144 13.02956 
1 1 1    5  -29   27 o  214.026   10.398  542.180   50.866  542.180   50.866   0.0000   0.0000  214.026   10.398  ?   ?  0.000000 10.39839 
1 1 1    5  -29   28 o   73.305   11.081   65.320   18.040   65.320   18.040   0.0000   0.0000   73.305   11.081  ?   ?  0.000000 11.08062 
1 1 1    5  -29   29 o  117.503   6.6260  161.443   17.776  176.524   25.473  147.126   24.818  121.803   9.1906  110.827   9.8717 10.97610 13.48768 
1 1 1    5  -29   30 o  128.631   6.5843  193.832   19.351  194.020   27.600  193.651   27.140  127.210   9.5336  127.180   9.3745 0.2945709E-01 13.37048 
1 1 1    5  -29   31 o  128.053   9.4285  197.530   27.484   0.0000   0.0000  197.530   27.484  ?   ?   128.053   9.4285 0.000000 9.428477 
1 1 1    5  -29   32 o   33.684   11.061   13.689   9.8694   0.0000   0.0000   13.689   9.8694  ?   ?    33.684   11.061 0.000000 11.06083 
1 1 1    5  -29   33 o   37.240   10.007   17.576   8.7246   23.995   12.936   12.219   11.817   42.884   12.436   33.058   12.035 9.826096 17.30606 
1 1 1    5  -29   34 o   19.813   8.3896   0.8814   6.5856   5.1312   11.248  -1.3355   8.1237   27.541   11.251   20.344   8.9611 7.196552 14.38328 
1 1 1    5  -29   35 o   38.822   9.2934   19.286   8.1608   1.3025   11.277   39.057   11.824   25.120   10.816   55.476   9.6479 -30.35554 14.49352 
1 1 1    5  -29   36 o   38.323   9.8622   19.179   8.7145   10.578   12.682   26.874   11.995   31.517   12.246   44.596   11.619 -13.07853 16.88062 
1 1 1    5  -29   37 o   40.721   11.838   22.817   11.709   22.817   11.709   0.0000   0.0000   40.721   11.838  ?   ?  0.000000 11.83840 
1 1 1    5  -29   38 o   45.708   12.854   29.964   14.029   29.964   14.029   0.0000   0.0000   45.708   12.854  ?   ?  0.000000 12.85419 
1 1 1    5  -28    0 o  168.270   6.6605  326.042   25.642  344.329   36.011  307.234   36.521  172.591   9.1341  162.891   9.8259 9.699966 13.41566 
1 1 1    5  -28    1 o  138.431   6.3636  220.717   20.141  185.162   28.089  258.342   28.895  126.320   9.7759  149.530   8.4639 -23.20995 12.93078 
1 1 1    5  -28    2 o  233.846   7.4629  629.788   39.956  579.953   56.353  680.171   56.661  223.759   11.020  242.537   10.214 -18.77763 15.02515 
1 1 1    5  -28    3 o  170.787   6.5803  335.798   25.715  356.578   36.528  315.384   36.207  175.657   9.1023  165.091   9.6083 10.56612 13.23525 
1 1 1    5  -28    4 o  255.959   11.112  758.593   65.049  758.593   65.049   0.0000   0.0000  255.959   11.112  ?   ?  0.000000 11.11246 
1 1 1    5  -28    5 f  224.357   10.389  582.414   53.291  582.414   53.291   0.0000   0.0000  224.357   10.389  ?   ?  0.000000 10.38950 
1 1 1    5  -28    6 o  206.887   7.0056  492.827   33.178  507.705   47.293  478.409   46.557  209.531   9.8736  203.355   10.018 6.175446 14.06569 
1 1 1    5  -28    7 o  123.374   6.1807  175.371   17.425  178.054   25.037  172.851   24.266  123.983   8.8676  122.170   8.7217 1.812927 12.43796 
1 1 1    5  -28    8 o  130.510   6.3019  196.240   18.799  182.077   27.151  209.281   26.053  125.275   9.5256  134.513   8.4922 -9.237991 12.76143 
1 1 1    5  -28    9 o   71.596   6.3314   59.384   10.285   88.808   15.814   37.817   13.539   87.460   7.9749   56.260   10.891 31.20052 13.49890 
1 1 1    5  -28   10 o  101.515   8.2190  119.489   18.964   0.0000   0.0000  119.489   18.964  ?   ?   101.515   8.2190 0.000000 8.219012 
1 1 1    5  -28   11 o  215.245   7.0763  533.709   34.870  572.087   49.899  497.081   48.748  222.355   9.8133  207.136   10.298 15.21910 14.22522 
1 1 1    5  -28   12 o  182.122   6.5925  382.038   27.479  392.604   39.259  371.890   38.474  184.184   9.3284  179.234   9.3967 4.949997 13.24071 
1 1 1    5  -28   13 o  180.835   6.5724  376.708   27.201  372.848   38.762  380.454   38.180  179.427   9.4569  181.299   9.2167 -1.872086 13.20533 
1 1 1    5  -28   14 o   41.161   7.0411   20.048   6.4054   15.515   9.2208   24.276   8.9045   36.239   10.497   45.084   8.9316 -8.845318 13.78245 
1 1 1    5  -28   15 o  105.662   8.5131  129.658   20.447  129.658   20.447   0.0000   0.0000  105.662   8.5131  ?   ?  0.000000 8.513144 
1 1 1    5  -28   16 o  134.715   6.0324  209.177   18.582  216.422   26.555  202.225   26.012  136.663   8.5186  132.066   8.6392 4.597046 12.13263 
1 1 1    5  -28   17 o  153.701   9.0154  273.974   31.626  273.974   31.626   0.0000   0.0000  153.701   9.0154  ?   ?  0.000000 9.015385 
1 1 1    5  -28   19 o  101.426   6.0855  118.832   14.085  130.027   20.645  109.083   19.264  105.725   8.5919   96.743   8.7818 8.982033 12.28579 
1 1 1    5  -28   20 o  156.449   6.5135  282.468   23.310  274.547   32.952  290.402   32.978  153.672   9.3987  158.123   9.1367 -4.450775 13.10781 
1 1 1    5  -28   21 o  214.419   7.1838  531.076   35.262  507.728   49.940  554.290   49.796  208.742   10.470  218.287   9.9774 -9.544479 14.46236 
1 1 1    5  -28   22 o   94.896   8.8684  105.228   19.069   0.0000   0.0000  105.228   19.069  ?   ?    94.896   8.8684 0.000000 8.868449 
1 1 1    5  -28   23 o  193.931   9.8969  438.577   43.854   0.0000   0.0000  438.577   43.854  ?   ?   193.931   9.8969 0.000000 9.896909 
1 1 1    5  -28   24 o  132.387   6.3325  202.663   19.163  194.160   27.307  210.913   26.898  128.919   9.3024  134.529   8.7695 -5.610748 12.78432 
1 1 1    5  -28   25 o  217.014   7.2797  545.514   36.165  504.859   51.105  586.295   51.184  207.467   10.782  223.966   9.9943 -16.49937 14.70181 
1 1 1    5  -28   26 o   92.820   6.6390  100.136   14.033  103.993   19.800   96.243   19.893   93.987   9.3119   90.262   9.7694 3.724510 13.49634 
1 1 1    5  -28   27 o   44.351   10.023   23.948   9.9499   28.360   14.993   20.476   13.301   48.007   13.210   41.403   12.757 6.604019 18.36410 
1 1 1    5  -28   28 o  112.500   6.6837  147.312   17.160  177.252   24.832  119.950   23.739  122.755   8.8844  100.329   10.476 22.42547 13.73580 
1 1 1    5  -28   29 o  192.201   10.158  438.390   44.600  438.390   44.600   0.0000   0.0000  192.201   10.158  ?   ?  0.000000 10.15842 
1 1 1    5  -28   30 o   31.215   11.864   8.8641   11.722   0.0000   0.0000   8.8641   11.722  ?   ?    31.215   11.864 0.000000 11.86401 
1 1 1    5  -28   31 o   89.879   6.8936   95.054   14.095  117.915   20.360   74.010   19.534   99.283   9.0446   77.518   11.327 21.76545 14.49467 
1 1 1    5  -28   32 o   59.971   7.6061   43.053   10.222   52.128   15.789   36.504   13.412   64.711   11.039   53.859   11.227 10.85196 15.74555 
1 1 1    5  -28   33 o   87.764   9.7547   94.201   19.295   0.0000   0.0000   94.201   19.295  ?   ?    87.764   9.7547 0.000000 9.754749 
1 1 1    5  -28   34 o   54.810   7.9021   36.531   9.6425   35.705   14.774   37.144   12.727   52.166   12.515   54.106   10.640 -1.939545 16.42653 
1 1 1    5  -28   35 o   59.857   7.8542   43.657   10.518   37.140   15.295   49.503   14.486   52.732   12.786   62.452   10.490 -9.720238 16.53859 
1 1 1    5  -28   36 o   36.398   10.034   17.123   8.6418   19.079   12.781   15.475   11.729   38.147   12.590   35.065   12.062 3.081543 17.43554 
1 1 1    5  -28   37 o   38.146   9.5087   18.892   8.2856   28.183   13.005   12.544   10.750   45.345   12.231   32.108   11.507 13.23699 16.79340 
1 1 1    5  -28   38 o   31.637   12.019   11.625   12.027   11.625   12.027   0.0000   0.0000   31.637   12.019  ?   ?  0.000000 12.01894 
1 1 1    5  -28   39 o   37.872   12.508   19.968   12.614   19.968   12.614   0.0000   0.0000   37.872   12.508  ?   ?  0.000000 12.50781 
1 1 1    5  -27    0 o   90.732   6.2933   95.031   13.009   76.238   17.832  116.409   19.019   80.740   9.8371  100.228   8.3536 -19.48775 12.90546 
1 1 1    5  -27    1 o  101.550   6.3034  118.927   14.602  121.040   20.501  116.752   20.802  102.155   8.8414  100.272   9.1502 1.882271 12.72383 
1 1 1    5  -27    2 o  122.003   6.3382  171.460   17.666  154.133   24.381  190.612   25.633  115.308   9.3025  128.380   8.7622 -13.07198 12.77939 
1 1 1    5  -27    3 o  254.494   7.7453  745.587   45.135  698.279   63.869  792.781   63.791  245.662   11.372  261.938   10.646 -16.27608 15.57714 
1 1 1    5  -27    4 o  381.667   10.001  1680.31   87.432  1710.12  123.884  1650.72  123.412  383.849   14.103  377.048   14.304 6.800903 20.08677 
1 1 1    5  -27    5 o  127.699   8.8672  188.645   25.797  188.645   25.797   0.0000   0.0000  127.699   8.8672  ?   ?  0.000000 8.867163 
1 1 1    5  -27    6 o  137.362   8.9847  218.196   28.137  218.196   28.137   0.0000   0.0000  137.362   8.9847  ?   ?  0.000000 8.984702 
1 1 1    5  -27    7 o  236.150   7.4240  641.915   40.141  632.976   57.177  650.602   56.366  233.970   10.688  237.268   10.388 -3.298492 14.90483 
1 1 1    5  -27    8 o   71.096   6.2242   58.514   10.042   67.982   15.398   51.506   13.247   76.310   8.9732   66.284   8.9463 10.02526 12.67097 
1 1 1    5  -27    9 o  214.204   7.0645  528.129   34.643  579.481   49.693  479.576   48.320  223.983   9.7009  203.604   10.387 20.37891 14.21243 
1 1 1    5  -27   10 o  172.631   6.5258  343.018   25.779  375.152   37.236  313.438   35.725  180.214   9.0420  164.614   9.5073 15.59962 13.12050 
1 1 1    5  -27   11 o   39.626   9.4740   18.832   8.4895   0.0000   0.0000   18.832   8.4895  ?   ?    39.626   9.4740 0.000000 9.473957 
1 1 1    5  -27   12 o  186.561   9.3494  402.392   39.858   0.0000   0.0000  402.392   39.858  ?   ?   186.561   9.3494 0.000000 9.349357 
1 1 1    5  -27   13 o  341.667   9.2146  1347.43   72.107  1358.90  102.479  1336.19  101.479  341.910   13.099  339.042   13.081 2.867859 18.51181 
1 1 1    5  -27   14 o  321.543   12.664  1201.64   93.165  1201.64   93.165   0.0000   0.0000  321.543   12.664  ?   ?  0.000000 12.66384 
1 1 1    5  -27   15 o  125.325   5.9910  180.971   17.162  186.300   24.582  175.903   23.972  126.832   8.5036  123.221   8.5393 3.611267 12.05121 
1 1 1    5  -27   16 o  200.286   6.8655  462.230   31.476  421.181   44.833  502.130   44.201  190.537   10.302  208.317   9.2789 -17.77998 13.86494 
1 1 1    5  -27   17 o  191.518   9.4956  424.941   41.560   0.0000   0.0000  424.941   41.560  ?   ?   191.518   9.4956 0.000000 9.495567 
1 1 1    5  -27   18 o  219.437   10.199  558.711   51.167  558.711   51.167   0.0000   0.0000  219.437   10.199  ?   ?  0.000000 10.19930 
1 1 1    5  -27   19 o  166.053   9.2492  319.813   35.070  319.813   35.070   0.0000   0.0000  166.053   9.2492  ?   ?  0.000000 9.249189 
1 1 1    5  -27   20 o   72.726   6.1469   61.303   10.152   61.647   14.688   60.989   14.048   72.469   9.0373   72.143   8.6674 0.3254166 12.52180 
1 1 1    5  -27   21 o  282.300   8.2020  921.313   53.024  920.805   75.373  921.810   74.607  280.978   11.727  281.184   11.599 -0.2062683 16.49453 
1 1 1    5  -27   22 o  267.969   7.9864  830.270   49.006  791.572   69.522  868.490   69.091  260.361   11.678  272.995   11.063 -12.63437 16.08578 
1 1 1    5  -27   23 o   53.091   11.795   34.155   13.982   0.0000   0.0000   34.155   13.982  ?   ?    53.091   11.795 0.000000 11.79463 
1 1 1    5  -27   24 o  126.849   9.1480  187.603   26.423   0.0000   0.0000  187.603   26.423  ?   ?   126.849   9.1480 0.000000 9.148027 
1 1 1    5  -27   25 o  154.065   6.4936  274.368   22.883  246.249   31.938  304.028   32.802  145.195   9.6502  161.615   8.8878 -16.42052 13.11941 
1 1 1    5  -27   26 o  179.658   6.8158  373.441   28.020  363.501   39.562  383.447   39.692  176.365   9.8240  181.234   9.5876 -4.869659 13.72713 
1 1 1    5  -27   27 o  108.366   6.5930  136.239   16.301  155.344   24.139  120.225   22.101  115.108   9.2250  101.060   9.6571 14.04868 13.35520 
1 1 1    5  -27   28 o  162.498   6.6857  306.193   24.852  311.566   35.748  301.167   34.573  162.929   9.6138  160.239   9.4539 2.689301 13.48333 
1 1 1    5  -27   29 o   89.755   6.6889   93.918   13.664   86.706   19.195  101.328   19.456   85.329   10.002   92.549   9.2959 -7.220001 13.65511 
1 1 1    5  -27   30 o  113.461   9.5872  152.740   24.703  152.740   24.703   0.0000   0.0000  113.461   9.5872  ?   ?  0.000000 9.587171 
1 1 1    5  -27   31 o  174.821   6.8792  356.978   27.516  364.566   39.033  349.481   38.795  175.030   9.7666  171.258   9.9240 3.771698 13.92382 
1 1 1    5  -27   32 o   53.838   12.595   36.791   15.267   36.791   15.267   0.0000   0.0000   53.838   12.595  ?   ?  0.000000 12.59509 
1 1 1    5  -27   33 o   78.527   7.1011   73.038   12.645   84.504   18.319   62.600   17.477   83.376   9.7693   71.022   11.097 12.35459 14.78487 
1 1 1    5  -27   34 o  139.340   9.5492  235.488   30.319   0.0000   0.0000  235.488   30.319  ?   ?   139.340   9.5492 0.000000 9.549203 
1 1 1    5  -27   35 o   98.846   6.7079  115.924   15.110  116.245   21.618  115.617   21.128   97.133   9.8443   97.014   9.6268 0.1194305 13.76904 
1 1 1    5  -27   36 o   33.841   9.5849   14.497   7.7719   9.8089   10.728   19.675   11.275   30.430   11.397   38.913   11.697 -8.483238 16.33087 
1 1 1    5  -27   37 o   77.583   7.1410   72.726   12.558   84.499   18.032   61.637   17.500   81.913   9.7969   68.667   11.525 13.24593 15.12631 
1 1 1    5  -27   38 o   75.961   7.1185   70.156   12.251   57.666   17.539   82.056   17.120   65.408   12.144   80.522   9.4545 -15.11351 15.39066 
1 1 1    5  -27   39 o   38.616   9.4604   19.536   8.3077   27.717   12.946   13.807   10.832   44.556   12.280   32.894   11.575 11.66216 16.87562 
1 1 1    5  -26    0 o   42.607   11.672   21.608   11.735   0.0000   0.0000   21.608   11.735  ?   ?    42.607   11.672 0.000000 11.67216 
1 1 1    5  -26    1 o   39.500   8.5839   18.642   7.5502   19.449   10.030   17.588   11.469   40.365   10.677   38.943   11.816 1.421513 15.92567 
1 1 1    5  -26    2 o  373.449   9.8513  1607.22   84.264  1671.59  119.108  1542.72  119.227  379.911   13.698  364.788   14.285 15.12308 19.79149 
1 1 1    5  -26    3 o  184.576   6.7026  391.864   28.314  399.492   40.171  384.333   39.913  186.050   9.4495  182.460   9.5758 3.590240 13.45319 
1 1 1    5  -26    4 o  234.589   7.3977  633.093   39.734  658.671   56.401  607.891   55.985  238.879   10.324  229.413   10.675 9.466766 14.85007 
1 1 1    5  -26    5 o  326.518   8.9321  1227.72   66.796  1325.13   94.811  1131.73   94.122  338.556   12.236  312.627   13.162 25.92853 17.97145 
1 1 1    5  -26    6 o   32.093   11.124   10.670   9.9838   10.670   9.9838   0.0000   0.0000   32.093   11.124  ?   ?  0.000000 11.12431 
1 1 1    5  -26    7 o  289.190   11.817  966.935   78.178  966.935   78.178   0.0000   0.0000  289.190   11.817  ?   ?  0.000000 11.81728 
1 1 1    5  -26    8 o  211.289   7.0102  513.570   33.908  555.690   48.589  473.582   47.342  219.441   9.6826  202.464   10.233 16.97684 14.08801 
1 1 1    5  -26    9 o  213.903   7.0473  526.397   34.510  562.190   49.470  492.466   48.166  220.689   9.8027  206.459   10.208 14.22954 14.15278 
1 1 1    5  -26   10 o   69.638   5.7741   56.067   9.1350   56.177   12.939   55.958   12.899   69.388   8.2985   69.252   8.2895 0.1356277 11.72946 
1 1 1    5  -26   11 o  172.536   6.4420  342.494   25.435  346.467   36.353  338.684   35.601  173.203   9.1884  171.253   9.1008 1.949707 12.93260 
1 1 1    5  -26   12 o  340.862   12.992  1347.00  101.338   0.0000   0.0000  1347.00  101.338  ?   ?   340.862   12.992 0.000000 12.99236 
1 1 1    5  -26   14 o   80.896   5.8379   75.570   10.754   73.822   15.464   77.207   14.964   79.599   8.6118   81.495   8.1174 -1.896477 11.83450 
1 1 1    5  -26   15 o   49.416   6.5018   28.554   7.1870   23.869   10.336   32.940   10.000   44.584   10.317   52.808   8.5530 -8.224129 13.40154 
1 1 1    5  -26   16 o   41.826   9.4950   20.987   8.8952   0.0000   0.0000   20.987   8.8952  ?   ?    41.826   9.4950 0.000000 9.494977 
1 1 1    5  -26   17 o  296.924   8.4075  1017.13   57.171  993.790   81.298  1039.96   80.413  292.468   12.152  299.328   11.741 -6.860016 16.89774 
1 1 1    5  -26   18 f  253.265   7.6693  739.656   44.476  722.359   63.235  756.591   62.568  249.469   11.085  255.428   10.709 -5.958725 15.41290 
1 1 1    5  -26   19 o   84.159   8.5614   82.561   16.288   82.561   16.288   0.0000   0.0000   84.159   8.5614  ?   ?  0.000000 8.561442 
1 1 1    5  -26   20 o  199.151   9.8658  460.071   44.901  460.071   44.901   0.0000   0.0000  199.151   9.8658  ?   ?  0.000000 9.865788 
1 1 1    5  -26   21 o  149.261   6.3156  256.892   21.561  260.920   31.021  253.128   29.989  149.960   9.0661  147.729   8.8965 2.230820 12.70200 
1 1 1    5  -26   22 o   60.533   6.4088   42.658   8.7584   33.934   12.685   50.605   12.107   53.136   10.783   65.698   8.2182 -12.56166 13.55760 
1 1 1    5  -26   23 o  162.063   6.5638  303.075   24.335  283.917   34.298  322.496   34.534  156.243   9.6225  166.686   9.0716 -10.44337 13.22447 
1 1 1    5  -26   24 o   73.191   10.195   63.365   16.642   0.0000   0.0000   63.365   16.642  ?   ?    73.191   10.195 0.000000 10.19459 
1 1 1    5  -26   25 o  194.476   9.8967  440.554   43.977   0.0000   0.0000  440.554   43.977  ?   ?   194.476   9.8967 0.000000 9.896660 
1 1 1    5  -26   26 o   94.861   6.5062  104.298   14.063  122.081   19.660   85.665   20.124  102.298   8.4588   85.106   10.540 17.19233 13.51449 
1 1 1    5  -26   27 f  108.393   6.3035  136.018   15.596  148.649   22.246  123.810   21.870  112.851   8.6654  102.765   9.3868 10.08628 12.77498 
1 1 1    5  -26   28 o  115.878   6.4803  155.615   17.146  140.220   24.123  171.334   24.375  109.213   9.7372  121.054   8.8445 -11.84146 13.15435 
1 1 1    5  -26   29 f  183.645   6.9319  391.183   29.131  393.792   41.449  388.636   40.950  183.140   9.9094  181.958   9.8539 1.181992 13.97481 
1 1 1    5  -26   30 o  115.702   6.4663  155.565   17.083  152.969   23.987  158.237   24.335  113.919   9.2649  115.885   9.2365 -1.966286 13.08252 
1 1 1    5  -26   31 f   68.449   11.470   57.189   17.361   57.189   17.361   0.0000   0.0000   68.449   11.470  ?   ?  0.000000 11.46955 
1 1 1    5  -26   32 o  132.411   6.5822  204.663   19.917  194.744   28.365  214.310   27.974  127.783   9.7569  134.398   9.1337 -6.615105 13.36499 
1 1 1    5  -26   33 o  106.592   6.6600  133.249   16.193  143.648   23.131  123.255   22.676  109.542   9.2989  101.123   9.9089 8.418518 13.58885 
1 1 1    5  -26   34 o  111.537   6.4513  146.094   16.425  130.598   22.898  162.520   23.574  103.859   9.7305  116.432   8.8995 -12.57343 13.18654 
1 1 1    5  -26   35 o   28.187   10.598   7.7406   9.2960   0.0000   0.0000   7.7406   9.2960  ?   ?    28.187   10.598 0.000000 10.59813 
1 1 1    5  -26   36 o   62.428   7.3221   46.884   10.280   41.099   14.256   53.151   14.837   56.586   11.385   65.137   10.277 -8.551159 15.33702 
1 1 1    5  -26   37 o   60.034   11.617   46.897   15.410   46.897   15.410   0.0000   0.0000   60.034   11.617  ?   ?  0.000000 11.61749 
1 1 1    5  -26   38 o   21.826   9.0676   2.2942   7.4707   11.266   11.139  -5.0419   10.072   31.477   11.647   20.693   9.4664 10.78350 15.00880 
1 1 1    5  -26   39 o   85.030   10.106   92.718   19.314   0.0000   0.0000   92.718   19.314  ?   ?    85.030   10.106 0.000000 10.10594 
1 1 1    5  -26   40 o  102.636   6.7644  127.700   15.827  136.848   22.447  118.656   22.320  103.533   9.5656   95.545   10.355 7.987617 14.09739 
1 1 1    5  -26   41 o   33.545   11.351   14.985   10.379   14.985   10.379   0.0000   0.0000   33.545   11.351  ?   ?  0.000000 11.35068 
1 1 1    5  -25    0 o   61.943   11.065   45.530   15.136   0.0000   0.0000   45.530   15.136  ?   ?    61.943   11.065 0.000000 11.06516 
1 1 1    5  -25    1 o  374.935   14.062  1627.05  120.655   0.0000   0.0000  1627.05  120.655  ?   ?   374.935   14.062 0.000000 14.06241 
1 1 1    5  -25    2 o  251.151   7.6894  725.473   44.219  734.504   62.465  716.401   62.606  252.292   10.826  249.132   10.989 3.159714 15.42566 
1 1 1    5  -25    3 o  221.488   7.1945  564.107   36.481  576.346   51.694  551.962   51.492  223.534   10.114  218.719   10.299 4.814957 14.43440 
1 1 1    5  -25    4 o  344.054   9.2578  1362.66   72.953  1419.61  103.358  1306.11  102.985  350.480   12.886  336.045   13.395 14.43433 18.58712 
1 1 1    5  -25    5 f  109.637   8.7650  139.099   21.846  139.099   21.846   0.0000   0.0000  109.637   8.7650  ?   ?  0.000000 8.765005 
1 1 1    5  -25    6 o  288.454   8.2347  957.251   54.397  993.495   77.391  921.859   76.476  293.355   11.530  282.509   11.835 10.84543 16.52304 
1 1 1    5  -25    7 o  285.437   8.1673  937.344   53.388  1069.37   76.068  809.180   74.948  304.462   10.916  264.532   12.393 39.93015 16.51549 
1 1 1    5  -25    8 f  422.503   15.349  2070.23  148.416  2070.23  148.416   0.0000   0.0000  422.503   15.349  ?   ?  0.000000 15.34879 
1 1 1    5  -25    9 o  218.757   10.118  552.263   50.606  552.263   50.606   0.0000   0.0000  218.757   10.118  ?   ?  0.000000 10.11848 
1 1 1    5  -25   10 f  174.304   6.4586  349.412   25.763  350.363   36.760  348.493   36.117  174.238   9.2360  173.789   9.0973 0.4494171 12.96393 
1 1 1    5  -25   11 o   62.623   5.8457   45.416   8.2950   36.752   11.679   54.237   11.784   55.738   9.4792   68.264   7.6620 -12.52644 12.18864 
1 1 1    5  -25   12 f   54.557   8.6721   35.086   10.484   35.086   10.484   0.0000   0.0000   54.557   8.6721  ?   ?  0.000000 8.672086 
1 1 1    5  -25   13 o  214.224   9.8790  529.905   48.385   0.0000   0.0000  529.905   48.385  ?   ?   214.224   9.8790 0.000000 9.878977 
1 1 1    5  -25   14 o  132.317   8.4532  202.307   25.507   0.0000   0.0000  202.307   25.507  ?   ?   132.317   8.4532 0.000000 8.453177 
1 1 1    5  -25   15 o  328.247   12.669  1248.75   95.152   0.0000   0.0000  1248.75   95.152  ?   ?   328.247   12.669 0.000000 12.66878 
1 1 1    5  -25   16 o  203.865   6.8847  478.384   32.129  463.419   45.795  492.891   45.089  200.177   10.011  206.541   9.5487 -6.363571 13.83473 
1 1 1    5  -25   17 o  128.825   6.0203  191.123   17.730  179.338   25.321  202.459   24.834  124.420   8.9372  132.337   8.2268 -7.916405 12.14712 
1 1 1    5  -25   18 o  102.158   5.8671  120.327   13.683  110.013   19.581  130.167   19.127   97.282   8.8779  106.021   7.9270 -8.739746 11.90187 
1 1 1    5  -25   19 o  191.597   6.7246  422.835   29.490  438.323   42.005  407.781   41.412  194.623   9.4429  187.662   9.6587 6.960861 13.50772 
1 1 1    5  -25   20 o  274.581   8.0239  869.843   50.453  854.651   71.594  884.831   71.112  271.230   11.541  276.074   11.260 -4.843628 16.12359 
1 1 1    5  -25   21 o   62.706   9.6845   46.506   13.474   46.506   13.474   0.0000   0.0000   62.706   9.6845  ?   ?  0.000000 9.684546 
1 1 1    5  -25   22 o  241.132   7.5059  670.924   41.441  704.728   59.018  638.045   58.204  246.371   10.473  234.289   10.866 12.08246 15.09200 
1 1 1    5  -25   23 o  176.320   6.5575  358.506   26.460  404.210   37.782  314.515   37.067  186.789   8.8485  164.489   9.8755 22.29958 13.25977 
1 1 1    5  -25   24 o   58.883   7.4768   40.628   9.8654   40.357   13.577   40.931   14.360   58.091   10.585   58.405   11.131 -0.3141289 15.36046 
1 1 1    5  -25   25 o  122.998   9.1716  176.174   25.675   0.0000   0.0000  176.174   25.675  ?   ?   122.998   9.1716 0.000000 9.171634 
1 1 1    5  -25   26 o  132.809   9.1538  205.423   27.699   0.0000   0.0000  205.423   27.699  ?   ?   132.809   9.1538 0.000000 9.153764 
1 1 1    5  -25   27 o  198.080   6.9960  453.619   31.718  462.368   44.685  444.735   45.029  199.161   9.8174  195.224   10.096 3.937271 14.08204 
1 1 1    5  -25   28 o  139.841   6.4748  226.177   20.700  203.684   28.938  249.750   29.624  131.960   9.6322  146.403   8.8682 -14.44299 13.09293 
1 1 1    5  -25   29 o   91.332   6.9674   97.028   14.478  111.714   21.046   83.836   19.947   97.452   9.5428   84.024   10.591 13.42881 14.25581 
1 1 1    5  -25   30 o  111.650   6.6439  144.751   16.928  164.634   24.376  126.229   23.527  118.471   9.0438  103.355   10.057 15.11557 13.52497 
1 1 1    5  -25   31 o   47.075   8.4782   26.618   8.8131   18.966   12.902   33.312   12.067   39.980   12.603   52.321   10.427 -12.34057 16.35682 
1 1 1    5  -25   32 o   92.496   9.9881  102.138   20.844  102.138   20.844   0.0000   0.0000   92.496   9.9881  ?   ?  0.000000 9.988068 
1 1 1    5  -25   33 o   76.940   9.8428   71.314   16.964   71.314   16.964   0.0000   0.0000   76.940   9.8428  ?   ?  0.000000 9.842772 
1 1 1    5  -25   34 o  104.176   6.6202  127.291   15.728  149.411   22.515  106.208   21.981  111.932   8.8464   93.538   10.428 18.39453 13.67478 
1 1 1    5  -25   35 o   40.484   9.8046   20.468   9.0017   11.345   13.449   27.871   12.116   33.708   12.732   46.872   11.389 -13.16368 17.08223 
1 1 1    5  -25   37 o   41.133   9.3706   21.324   8.6381   36.903   13.692   11.024   11.133   53.445   11.516   31.753   11.662 21.69203 16.38968 
1 1 1    5  -25   38 o   13.166   6.4054 -10.3649   6.1686   0.0000   0.0000 -10.3649   6.1686  ?   ?    13.166   6.4054 0.000000 6.405431 
1 1 1    5  -25   39 o   46.608   8.0267   27.039   8.2668   19.075   11.869   34.543   11.521   37.955   12.103   51.761   10.072 -13.80613 15.74541 
1 1 1    5  -25   40 o   19.749   8.2327   1.7280   6.1888  -9.6925   10.393   8.0030   7.7036   19.080   9.0185   26.684   9.7169 -7.603849 13.25712 
1 1 1    5  -25   41 o   76.048   10.681   76.086   18.108   76.086   18.108   0.0000   0.0000   76.048   10.681  ?   ?  0.000000 10.68117 
1 1 1    5  -25   42 o   68.684   10.147   62.267   15.496   62.267   15.496   0.0000   0.0000   68.684   10.147  ?   ?  0.000000 10.14654 
1 1 1    5  -25   43 o   23.249   9.7931   3.2296   8.8971   3.2296   8.8971   0.0000   0.0000   23.249   9.7931  ?   ?  0.000000 9.793082 
1 1 1    5  -24    0 o  318.675   8.8387  1168.22   64.508  1162.78   90.782  1173.77   91.681  317.362   12.502  318.849   12.568 -1.487030 17.72717 
1 1 1    5  -24    1 o  521.496   18.225  3157.83  217.548   0.0000   0.0000  3157.83  217.548  ?   ?   521.496   18.225 0.000000 18.22521 
1 1 1    5  -24    2 o  547.135   18.967  3478.62  237.536   0.0000   0.0000  3478.62  237.536  ?   ?   547.135   18.967 0.000000 18.96674 
1 1 1    5  -24    3 f  372.884   9.7935  1600.15   83.644  1584.12  118.308  1616.17  118.273  370.244   13.964  374.008   13.818 -3.763123 19.64517 
1 1 1    5  -24    4 o  309.612   8.6204  1102.45   61.125  1052.48   86.533  1152.22   86.356  301.942   12.529  316.048   11.940 -14.10614 17.30725 
1 1 1    5  -24    5 o   83.161   6.1416   79.806   11.626  100.343   17.678   64.155   15.433   93.077   8.3745   74.129   9.2845 18.94802 12.50339 
1 1 1    5  -24    6 o  314.410   8.6686  1136.97   62.421  1304.05   88.740  973.332   87.821  336.309   11.527  290.206   13.235 46.10239 17.55137 
1 1 1    5  -24    7 o  358.897   9.5037  1482.28   78.123  1490.83  110.932  1473.86  110.038  359.211   13.495  357.166   13.463 2.045929 19.06257 
1 1 1    5  -24    8 o   70.855   5.7861   57.999   9.3165   73.470   13.363   43.367   12.996   79.638   7.4045   60.661   9.6695 18.97701 12.17887 
1 1 1    5  -24    9 o   97.740   8.3011  110.575   18.424  110.575   18.424   0.0000   0.0000   97.740   8.3011  ?   ?  0.000000 8.301081 
1 1 1    5  -24   10 o  330.940   12.798  1265.48   96.910  1265.48   96.910   0.0000   0.0000  330.940   12.798  ?   ?  0.000000 12.79796 
1 1 1    5  -24   11 o  159.455   8.9882  293.349   32.723  293.349   32.723   0.0000   0.0000  159.455   8.9882  ?   ?  0.000000 8.988247 
1 1 1    5  -24   12 o  175.042   6.4385  352.319   25.792  379.552   36.927  326.377   36.040  181.435   8.9053  168.156   9.3866 13.27982 12.93879 
1 1 1    5  -24   13 o  310.709   8.6051  1111.26   61.234  1134.73   87.049  1088.28   86.153  313.323   12.142  306.806   12.274 6.517303 17.26504 
1 1 1    5  -24   14 o  245.055   10.560  693.412   59.184   0.0000   0.0000  693.412   59.184  ?   ?   245.055   10.560 0.000000 10.55993 
1 1 1    5  -24   15 o  156.268   8.7959  281.922   31.383   0.0000   0.0000  281.922   31.383  ?   ?   156.268   8.7959 0.000000 8.795852 
1 1 1    5  -24   16 o   96.082   8.4184  107.042   18.356  107.042   18.356   0.0000   0.0000   96.082   8.4184  ?   ?  0.000000 8.418422 
1 1 1    5  -24   17 o  242.502   7.4639  676.948   41.444  673.589   58.991  680.221   58.237  241.360   10.688  242.585   10.497 -1.224792 14.98082 
1 1 1    5  -24   18 o  246.238   7.5223  698.192   42.413  742.992   60.372  654.533   59.597  253.498   10.411  237.788   10.962 15.70918 15.11820 
1 1 1    5  -24   19 o  287.974   8.2358  955.919   54.314  984.424   77.171  927.940   76.457  291.448   11.573  282.883   11.816 8.564148 16.53956 
1 1 1    5  -24   20 o  282.342   8.1487  919.196   52.688  926.862   74.836  911.662   74.191  282.668   11.573  280.338   11.569 2.330139 16.36419 
1 1 1    5  -24   21 f  401.908   10.399  1869.62   95.731  1820.84  135.646  1918.02  135.124  394.553   15.024  405.199   14.570 -10.64627 20.92917 
1 1 1    5  -24   22 o   74.162   9.1824   64.475   15.278   64.475   15.278   0.0000   0.0000   74.162   9.1824  ?   ?  0.000000 9.182377 
1 1 1    5  -24   23 o   98.948   8.6058  113.880   19.327  113.880   19.327   0.0000   0.0000   98.948   8.6058  ?   ?  0.000000 8.605755 
1 1 1    5  -24   24 o   17.314   7.3928  -0.1519   5.1880   2.6543   8.8428  -1.6249   6.4065   24.515   9.9904   18.213   7.9923 6.302193 12.79391 
1 1 1    5  -24   25 o  199.339   6.9473  458.513   31.699  424.570   44.592  493.188   45.070  191.065   10.218  206.145   9.5631 -15.08046 13.99492 
1 1 1    5  -24   26 o  131.495   6.3823  199.646   19.182  179.191   26.874  220.891   27.388  123.990   9.5276  137.913   8.7071 -13.92286 12.90697 
1 1 1    5  -24   27 o  104.052   9.2525  126.482   21.840   0.0000   0.0000  126.482   21.840  ?   ?   104.052   9.2525 0.000000 9.252523 
1 1 1    5  -24   28 o   65.627   7.3460   50.370   10.862   40.783   14.945   61.108   15.816   58.081   11.630   71.854   9.8612 -13.77319 15.24807 
1 1 1    5  -24   29 o  197.490   6.9975  451.201   31.630  435.651   44.468  467.125   45.000  193.099   10.080  200.058   9.8421 -6.958450 14.08832 
1 1 1    5  -24   30 o  211.651   10.262  524.748   49.643  524.748   49.643   0.0000   0.0000  211.651   10.262  ?   ?  0.000000 10.26212 
1 1 1    5  -24   31 o  184.667   6.9352  395.524   29.307  401.603   41.584  389.525   41.312  184.993   9.8409  182.143   9.9313 2.849609 13.98123 
1 1 1    5  -24   32 o  104.944   6.5128  128.103   15.591  121.430   21.818  135.066   22.288  101.330   9.5034  107.020   9.1729 -5.690285 13.20820 
1 1 1    5  -24   33 o   86.894   10.123   90.407   19.789   90.407   19.789   0.0000   0.0000   86.894   10.123  ?   ?  0.000000 10.12344 
1 1 1    5  -24   34 o  123.833   9.4623  182.751   26.658  182.751   26.658   0.0000   0.0000  123.833   9.4623  ?   ?  0.000000 9.462309 
1 1 1    5  -24   35 o   86.542   10.035   90.772   19.540   90.772   19.540   0.0000   0.0000   86.542   10.035  ?   ?  0.000000 10.03497 
1 1 1    5  -24   36 o   79.016   6.7321   73.800   12.079   54.280   16.670   95.376   17.525   65.758   11.475   89.052   8.6954 -23.29321 14.39768 
1 1 1    5  -24   37 o   23.733   10.202   0.4331   10.005   0.0000   0.0000   0.4331   10.005  ?   ?    23.733   10.202 0.000000 10.20236 
1 1 1    5  -24   38 o   51.354   8.5093   32.524   9.6672   35.245   14.127   30.128   13.257   51.855   12.105   47.903   12.077 3.952488 17.09964 
1 1 1    5  -24   39 o   22.753   9.1892   3.5006   7.4041   5.5479   11.013   1.8118   10.002   27.485   11.168   24.249   10.307 3.235836 15.19709 
1 1 1    5  -24   40 o   31.668   9.5468   12.789   7.5033   28.639   10.129  -6.4847   11.169   47.141   9.6968   21.253   9.8121 25.88775 13.79513 
1 1 1    5  -24   41 o   37.968   10.418   19.157   9.3407   24.257   12.340   12.316   14.293   41.935   12.142   33.151   12.966 8.784229 17.76397 
1 1 1    5  -24   42 o   17.447   8.0805  -5.0745   7.6633  -8.5133   9.9258  -0.0000   12.057   18.859   8.8834   24.686   10.894 -5.826899 14.05649 
1 1 1    5  -24   43 o   28.528   12.351   4.5505   14.865   4.5505   14.865   0.0000   0.0000   28.528   12.351  ?   ?  0.000000 12.35076 
1 1 1    5  -24   44 o   17.581   8.6908 -23.5597   12.853 -23.5597   12.853   0.0000   0.0000   17.581   8.6908  ?   ?  0.000000 8.690845 
1 1 1    5  -23    0 o  190.240   6.7726  415.928   29.489  388.746   40.977  445.130   42.472  183.640   9.7686  196.575   9.4525 -12.93494 13.59324 
1 1 1    5  -23    1 o  357.124   9.5119  1466.78   77.804  1459.53  109.743  1474.10  110.321  355.639   13.485  357.411   13.489 -1.772186 19.07340 
1 1 1    5  -23    2 o  533.323   18.516  3296.29  226.035   0.0000   0.0000  3296.29  226.035  ?   ?   533.323   18.516 0.000000 18.51593 
1 1 1    5  -23    3 o  403.654   14.733  1881.62  136.106   0.0000   0.0000  1881.62  136.106  ?   ?   403.654   14.733 0.000000 14.73319 
1 1 1    5  -23    4 o  271.982   7.9452  850.150   49.486  870.357   70.183  830.172   69.785  274.848   11.162  268.392   11.368 6.456451 15.93170 
1 1 1    5  -23    5 o  317.104   8.7237  1155.96   63.356  1294.68   90.010  1019.73   89.195  335.222   11.731  297.253   13.122 37.96844 17.60079 
1 1 1    5  -23    6 o  438.557   11.031  2213.72  110.815  2341.92  157.054  2086.62  156.380  450.247   15.238  424.775   16.088 25.47217 22.15908 
1 1 1    5  -23    7 o  415.177   10.553  1983.57  100.362  2146.82  142.277  1821.88  141.592  431.211   14.413  396.950   15.590 34.26126 21.23180 
1 1 1    5  -23    8 o  450.139   11.272  2333.04  116.227  2292.27  164.700  2373.48  164.040  445.128   16.167  453.043   15.819 -7.914642 22.61892 
1 1 1    5  -23    9 o  284.658   8.1383  931.505   53.053  887.336   75.354  974.919   74.707  277.358   11.879  290.843   11.226 -13.48468 16.34390 
1 1 1    5  -23   10 o   30.919   9.6344   10.899   7.5622   10.899   7.5622   0.0000   0.0000   30.919   9.6344  ?   ?  0.000000 9.634382 
1 1 1    5  -23   11 o  250.597   10.789  724.094   61.836  724.094   61.836   0.0000   0.0000  250.597   10.789  ?   ?  0.000000 10.78905 
1 1 1    5  -23   12 o  143.115   6.0847  235.515   19.917  243.643   28.476  227.729   27.869  145.344   8.5846  140.488   8.6959 4.855591 12.21936 
1 1 1    5  -23   13 o  254.382   10.758  746.449   62.597   0.0000   0.0000  746.449   62.597  ?   ?   254.382   10.758 0.000000 10.75840 
1 1 1    5  -23   14 o  684.136   16.218  5424.85  254.353  5372.91  360.183  5476.52  359.237  676.537   23.258  683.235   22.968 -6.697754 32.68785 
1 1 1    5  -23   15 o   78.265   5.8357   70.710   10.395   74.128   14.935   67.498   14.477   79.870   8.2768   76.154   8.4336 3.716545 11.81662 
1 1 1    5  -23   16 o   40.089   9.6172   19.247   8.7250   0.0000   0.0000   19.247   8.7250  ?   ?    40.089   9.6172 0.000000 9.617230 
1 1 1    5  -23   17 o  165.667   8.9142  316.805   33.730   0.0000   0.0000  316.805   33.730  ?   ?   165.667   8.9142 0.000000 8.914221 
1 1 1    5  -23   18 o  290.923   8.2741  974.662   55.126  988.996   78.340  960.604   77.585  292.376   11.712  288.128   11.771 4.247528 16.60473 
1 1 1    5  -23   19 o  280.286   8.0958  904.830   51.965  913.995   73.832  895.833   73.150  281.022   11.485  278.210   11.494 2.812805 16.24866 
1 1 1    5  -23   20 o  210.781   6.9909  511.481   33.733  537.552   48.013  486.066   47.406  215.656   9.7368  204.977   10.120 10.67903 14.04336 
1 1 1    5  -23   21 o   59.301   6.2725   40.874   8.3980   41.500   11.990   40.271   11.766   59.316   9.1085   58.417   9.0809 0.8990822 12.86182 
1 1 1    5  -23   22 o   81.093   5.9350   75.994   10.957   84.544   15.702   67.880   15.296   85.274   8.1308   76.199   8.9256 9.075089 12.07378 
1 1 1    5  -23   23 o  189.496   9.6157  416.035   41.635  416.035   41.635   0.0000   0.0000  189.496   9.6157  ?   ?  0.000000 9.615682 
1 1 1    5  -23   24 o   91.349   9.0476   97.326   18.698   97.326   18.698   0.0000   0.0000   91.349   9.0476  ?   ?  0.000000 9.047578 
1 1 1    5  -23   25 o  188.737   6.7295  410.757   29.070  428.318   41.298  393.511   40.927  192.195   9.4018  184.125   9.7306 8.069794 13.53063 
1 1 1    5  -23   26 o  209.760   7.1029  507.763   34.106  473.391   48.119  542.461   48.348  201.731   10.441  216.171   9.7815 -14.43999 14.30681 
1 1 1    5  -23   27 o  178.843   6.7383  369.155   27.577  353.926   38.798  384.704   39.204  174.455   9.7400  181.984   9.4294 -7.529495 13.55660 
1 1 1    5  -23   28 o  286.351   11.890  959.186   77.884   0.0000   0.0000  959.186   77.884  ?   ?   286.351   11.890 0.000000 11.89040 
1 1 1    5  -23   29 o  302.312   8.5992  1059.97   59.535  1048.45   84.173  1071.51   84.218  298.834   12.313  302.182   12.182 -3.348480 17.32121 
1 1 1    5  -23   30 o  154.473   9.2593  278.312   32.639  278.312   32.639   0.0000   0.0000  154.473   9.2593  ?   ?  0.000000 9.259264 
1 1 1    5  -23   31 o  158.711   6.6952  291.687   24.305  264.717   34.546  318.119   34.201  150.204   10.091  165.071   9.0727 -14.86647 13.57011 
1 1 1    5  -23   32 o   34.345   10.064   14.085   8.4329   2.9706   11.579   26.638   12.306   27.488   11.342   46.623   11.569 -19.13591 16.20111 
1 1 1    5  -23   33 o   57.237   8.4883   39.048   10.801   59.667   15.813   21.017   14.787   70.554   10.061   42.094   13.518 28.45951 16.85142 
1 1 1    5  -23   34 o   98.160   9.7947  114.898   21.747  114.898   21.747   0.0000   0.0000   98.160   9.7947  ?   ?  0.000000 9.794730 
1 1 1    5  -23   35 o   47.231   12.799   28.159   14.200   28.159   14.200   0.0000   0.0000   47.231   12.799  ?   ?  0.000000 12.79861 
1 1 1    5  -23   36 o   27.721   9.2627   8.7547   6.9130   15.526   10.159   2.9147   9.4343   35.727   11.172   24.886   10.250 10.84059 15.16153 
1 1 1    5  -23   37 o   26.046   10.170   5.5360   8.7797   0.0000   0.0000   5.5360   8.7797  ?   ?    26.046   10.170 0.000000 10.16954 
1 1 1    5  -23   38 o   72.803   9.6489   65.337   15.708   0.0000   0.0000   65.337   15.708  ?   ?    72.803   9.6489 0.000000 9.648891 
1 1 1    5  -23   39 o   82.965   9.4363   85.097   17.629   0.0000   0.0000   85.097   17.629  ?   ?    82.965   9.4363 0.000000 9.436289 
1 1 1    5  -23   40 o   31.797   10.578   12.507   9.0178   13.673   11.907   10.938   13.810   33.727   12.108   32.664   12.754 1.063171 17.58582 
1 1 1    5  -23   41 o   22.080   9.3266   1.7910   8.1062   3.0414   10.564   0.0001   12.642   25.281   10.661   25.497   11.207 -0.2166328 15.46768 
1 1 1    5  -23   42 o   66.539   7.5277   54.539   11.281   54.320   14.630   54.861   17.718   64.618   10.215   62.980   12.711 1.638340 16.30667 
1 1 1    5  -23   43 o   32.570   10.869   13.936   9.5184   24.230   13.241   2.9284   13.692   41.209   12.734   27.289   11.834 13.91958 17.38346 
1 1 1    5  -23   44 o   83.625   11.999   97.975   22.345   97.975   22.345   0.0000   0.0000   83.625   11.999  ?   ?  0.000000 11.99923 
1 1 1    5  -23   45 o   57.507   14.137   51.820   18.503   51.820   18.503   0.0000   0.0000   57.507   14.137  ?   ?  0.000000 14.13657 
1 1 1    5  -22    0 o  481.470   11.936  2666.30  131.743  2715.13  185.710  2616.83  186.921  484.769   16.736  475.805   17.165 8.964722 23.97355 
1 1 1    5  -22    1 o  131.539   6.2499  198.955   18.792  160.431   25.503  244.720   27.797  117.799   9.5252  145.759   8.3539 -27.95989 12.66955 
1 1 1    5  -22    2 o  344.613   9.2532  1364.88   73.034  1322.51  102.998  1407.73  103.577  338.733   13.290  349.540   12.948 -10.80725 18.55474 
1 1 1    5  -22    3 o  668.256   22.525  5183.09  344.581   0.0000   0.0000  5183.09  344.581  ?   ?   668.256   22.525 0.000000 22.52532 
1 1 1    5  -22    4 o  416.863   15.049  2004.58  143.573   0.0000   0.0000  2004.58  143.573  ?   ?   416.863   15.049 0.000000 15.04856 
1 1 1    5  -22    5 o  206.416   6.9039  489.449   32.623  519.629   46.526  460.260   45.755  212.483   9.5761  199.909   10.016 12.57329 13.85723 
1 1 1    5  -22    6 o   27.031   7.5375   8.6238   4.8457   12.593   6.9729   4.9168   6.7388   32.630   9.0203   24.095   9.0310 8.534943 12.76424 
1 1 1    5  -22    7 o  407.801   10.412  1912.31   97.260  1913.93  137.797  1910.71  137.296  407.313   14.782  406.976   14.740 0.3367310 20.87549 
1 1 1    5  -22    8 o  195.255   6.7060  437.988   29.972  401.667   42.580  473.659   42.197  186.704   9.9847  202.873   9.0962 -16.16943 13.50687 
1 1 1    5  -22    9 o  468.868   16.560  2540.66  177.712  2540.66  177.712   0.0000   0.0000  468.868   16.560  ?   ?  0.000000 16.55964 
1 1 1    5  -22   10 o  434.671   10.963  2174.09  109.157  2051.55  154.757  2295.42  153.989  421.294   16.053  445.878   15.087 -24.58392 22.02993 
1 1 1    5  -22   11 f  598.168   20.433  4155.22  279.779  4155.22  279.779   0.0000   0.0000  598.168   20.433  ?   ?  0.000000 20.43295 
1 1 1    5  -22   13 o  189.608   6.6330  413.185   28.787  422.822   41.061  403.869   40.369  191.556   9.3790  187.197   9.4375 4.359222 13.30533 
1 1 1    5  -22   14 o  129.803   5.9428  193.773   17.637  183.337   25.073  203.995   24.814  125.998   8.7346  132.997   8.1782 -6.998497 11.96559 
1 1 1    5  -22   15 o  329.427   8.9356  1248.66   67.418  1268.85   95.745  1228.81   94.949  331.455   12.624  326.156   12.723 5.298737 17.92310 
1 1 1    5  -22   16 o   95.186   5.8021  104.384   12.600  109.438   18.043   99.571   17.605   97.236   8.1696   92.693   8.3753 4.543732 11.69988 
1 1 1    5  -22   17 o  249.200   10.642  716.795   60.657   0.0000   0.0000  716.795   60.657  ?   ?   249.200   10.642 0.000000 10.64238 
1 1 1    5  -22   18 o  287.441   11.602  954.930   76.292   0.0000   0.0000  954.930   76.292  ?   ?   287.441   11.602 0.000000 11.60180 
1 1 1    5  -22   19 o   86.384   5.7760   86.069   11.373   79.738   16.072   92.417   16.094   82.802   8.5917   89.291   7.9455 -6.489166 11.70251 
1 1 1    5  -22   20 o  208.611   6.9503  500.783   33.192  493.493   47.196  507.917   46.689  206.652   9.9921  209.699   9.7388 -3.047226 13.95303 
1 1 1    5  -22   21 o  276.632   8.0309  881.527   50.875  934.517   72.264  829.452   71.637  284.194   11.113  267.578   11.707 16.61679 16.14185 
1 1 1    5  -22   22 o  279.815   8.0849  902.415   51.807  964.372   73.557  841.426   72.980  288.564   11.140  269.329   11.849 19.23468 16.26371 
1 1 1    5  -22   23 o  157.565   6.3122  285.922   22.754  276.415   32.318  295.267   32.042  154.511   9.1653  159.775   8.7817 -5.263519 12.69338 
1 1 1    5  -22   24 o  237.464   10.643  654.044   57.788  654.044   57.788   0.0000   0.0000  237.464   10.643  ?   ?  0.000000 10.64259 
1 1 1    5  -22   26 o  129.244   6.0627  192.612   17.913  211.792   25.643  174.335   25.033  135.197   8.3141  122.495   8.9767 12.70209 12.23542 
1 1 1    5  -22   27 o  122.228   6.1026  172.377   17.045  176.653   24.690  168.484   23.561  123.308   8.7921  120.446   8.5895 2.861954 12.29153 
1 1 1    5  -22   28 f  227.692   7.3476  598.748   38.302  602.964   54.269  594.562   54.067  227.631   10.427  226.024   10.463 1.606232 14.77184 
1 1 1    5  -22   29 o   33.518   12.056   11.140   11.811   0.0000   0.0000   11.140   11.811  ?   ?    33.518   12.056 0.000000 12.05571 
1 1 1    5  -22   30 o  172.788   6.6699  345.011   26.370  294.692   36.769  398.308   37.841  158.804   10.153  185.091   8.9448 -26.28671 13.53117 
1 1 1    5  -22   31 o  231.610   7.4170  621.088   39.330  585.860   55.361  656.984   55.884  223.673   10.829  237.123   10.305 -13.45020 14.94866 
1 1 1    5  -22   32 o  124.479   6.5756  179.588   18.698  188.711   26.749  170.871   26.146  126.937   9.2558  120.679   9.5282 6.258659 13.28371 
1 1 1    5  -22   33 o  119.749   6.5854  166.484   18.009  190.495   25.763  143.541   25.183  127.481   8.8709  110.204   10.080 17.27686 13.42717 
1 1 1    5  -22   34 o   40.067   9.3524   19.577   8.4332   4.5271   13.633   28.906   10.733   30.202   12.368   48.721   9.9467 -18.51944 15.87110 
1 1 1    5  -22   35 o   84.643   10.097   86.043   19.206   86.043   19.206   0.0000   0.0000   84.643   10.097  ?   ?  0.000000 10.09687 
1 1 1    5  -22   37 o   28.846   9.6247   9.5639   7.4642   6.7756   10.064   12.973   11.128   28.195   10.922   33.771   11.742 -5.576271 16.03639 
1 1 1    5  -22   38 o  109.943   6.4160  142.320   16.101  141.665   22.388  143.021   23.171  108.259   9.1054  108.597   9.3999 -0.3380127 13.08684 
1 1 1    5  -22   39 o  132.009   9.5186  212.961   28.612   0.0000   0.0000  212.961   28.612  ?   ?   132.009   9.5186 0.000000 9.518581 
1 1 1    5  -22   40 o   73.918   11.523   70.403   18.890   0.0000   0.0000   70.403   18.890  ?   ?    73.918   11.523 0.000000 11.52311 
1 1 1    5  -22   41 o  104.539   6.6803  130.968   15.926  122.820   22.252  139.525   22.803   98.648   9.9764  105.609   9.5208 -6.961227 13.79041 
1 1 1    5  -22   42 o   35.103   11.346   16.178   10.407   27.851   15.708   7.0468   13.893   44.238   13.901   29.986   12.403 14.25201 18.62962 
1 1 1    5  -22   43 o   57.325   9.5804   42.427   12.146   48.214   17.922   37.511   16.519   57.969   13.704   50.846   13.815 7.122593 19.45882 
1 1 1    5  -22   44 o   59.829   9.4181   46.613   12.491   57.525   18.472   37.418   16.955   63.200   13.177   49.698   14.184 13.50247 19.36027 
1 1 1    5  -22   45 o   71.621   12.612   73.948   19.951   73.948   19.951   0.0000   0.0000   71.621   12.612  ?   ?  0.000000 12.61170 
1 1 1    5  -22   46 o   25.119   11.407  -1.3969   14.287  -1.3969   14.287   0.0000   0.0000   25.119   11.407  ?   ?  0.000000 11.40710 
1 1 1    5  -21    0 o  534.846   18.436  3303.93  225.709  3303.93  225.709   0.0000   0.0000  534.846   18.436  ?   ?  0.000000 18.43617 
1 1 1    5  -21    1 o  119.322   6.1070  163.733   16.649  148.923   22.744  180.831   24.439  113.565   8.8051  125.229   8.5644 -11.66338 12.28327 
1 1 1    5  -21    2 o  641.615   15.218  4738.02  223.835  4781.82  316.322  4694.10  316.780  642.917   21.492  636.922   21.727 5.995056 30.56153 
1 1 1    5  -21    3 o  579.313   19.757  3877.32  261.999  3877.32  261.999   0.0000   0.0000  579.313   19.757  ?   ?  0.000000 19.75710 
1 1 1    5  -21    4 o  284.179   8.1470  927.484   53.020  1090.24   75.220  766.767   74.746  307.922   10.672  257.974   12.678 49.94846 16.57172 
1 1 1    5  -21    5 o  526.499   18.163  3199.33  218.898   0.0000   0.0000  3199.33  218.898  ?   ?   526.499   18.163 0.000000 18.16331 
1 1 1    5  -21    6 o  886.790   29.290  9160.50  594.619   0.0000   0.0000  9160.50  594.619  ?   ?   886.790   29.290 0.000000 29.28973 
1 1 1    5  -21    7 o  801.032   18.631  7401.48  342.134  7469.68  484.100  7333.42  483.602  801.761   26.374  794.317   26.595 7.444641 37.45567 
1 1 1    5  -21    8 o  236.667   10.404  644.572   56.307  644.572   56.307   0.0000   0.0000  236.667   10.404  ?   ?  0.000000 10.40372 
1 1 1    5  -21    9 o  196.809   6.7123  444.893   30.240  434.713   42.977  454.875   42.557  194.323   9.6778  198.816   9.3636 -4.492981 13.46617 
1 1 1    5  -21   10 o  572.064   13.759  3766.33  180.445  3486.11  255.514  4045.11  254.861  548.691   20.349  591.526   18.818 -42.83569 27.71663 
1 1 1    5  -21   11 o  537.451   18.488  3340.79  227.454   0.0000   0.0000  3340.79  227.454  ?   ?   537.451   18.488 0.000000 18.48849 
1 1 1    5  -21   12 o  428.129   10.810  2108.40  106.008  2103.64  150.337  2113.11  149.502  426.874   15.388  427.859   15.267 -0.9845886 21.67618 
1 1 1    5  -21   13 o  634.192   21.518  4673.15  312.387  4673.15  312.387   0.0000   0.0000  634.192   21.518  ?   ?  0.000000 21.51801 
1 1 1    5  -21   14 o   85.031   8.3712   83.846   16.106   83.846   16.106   0.0000   0.0000   85.031   8.3712  ?   ?  0.000000 8.371188 
1 1 1    5  -21   15 o  233.995   7.2845  629.289   39.028  649.912   55.539  609.170   54.855  237.497   10.225  229.893   10.436 7.604355 14.61012 
1 1 1    5  -21   16 o  308.034   8.5409  1091.26   60.253  1102.50   85.620  1080.23   84.809  309.095   12.107  305.951   12.116 3.143829 17.12777 
1 1 1    5  -21   17 o  472.307   11.726  2570.74  126.957  2484.93  179.887  2655.89  179.205  462.694   16.988  478.581   16.358 -15.88733 23.58353 
1 1 1    5  -21   18 o  197.402   9.5102  449.431   42.910   0.0000   0.0000  449.431   42.910  ?   ?   197.402   9.5102 0.000000 9.510201 
1 1 1    5  -21   19 o  494.512   17.369  2846.68  196.596   0.0000   0.0000  2846.68  196.596  ?   ?   494.512   17.369 0.000000 17.36893 
1 1 1    5  -21   20 o  307.441   8.5579  1088.38   60.257  1144.84   85.578  1032.87   84.858  314.660   11.885  298.734   12.418 15.92676 17.18909 
1 1 1    5  -21   21 o   94.798   8.2766  104.186   17.807  104.186   17.807   0.0000   0.0000   94.798   8.2766  ?   ?  0.000000 8.276649 
1 1 1    5  -21   22 o  153.532   6.2339  271.285   21.895  251.351   31.003  291.121   30.926  147.409   9.2206  158.783   8.5275 -11.37341 12.55940 
1 1 1    5  -21   23 o   77.171   5.8345   68.813   10.245   75.937   14.799   62.255   14.198   80.809   8.0974   73.004   8.6517 7.805168 11.84988 
1 1 1    5  -21   24 o  222.284   7.1799  569.216   36.539  597.899   51.931  541.094   51.420  227.293   9.9910  216.114   10.409 11.17819 14.42827 
1 1 1    5  -21   25 o  142.986   8.9937  236.906   29.331  236.906   29.331   0.0000   0.0000  142.986   8.9937  ?   ?  0.000000 8.993729 
1 1 1    5  -21   27 o  249.298   7.6426  717.347   43.626  742.054   61.909  692.975   61.487  252.722   10.710  244.111   11.016 8.611008 15.36410 
1 1 1    5  -21   28 o  102.177   5.9979  120.555   13.987  122.037   19.916  119.113   19.649  102.417   8.5610  101.176   8.5515 1.241386 12.10033 
1 1 1    5  -21   29 o   81.682   6.4642   77.339   12.006   72.590   16.194   83.134   17.889   78.666   9.1506   84.199   9.4298 -5.533600 13.13977 
1 1 1    5  -21   30 o   30.713   10.979   9.4195   9.7802   0.0000   0.0000   9.4195   9.7802  ?   ?    30.713   10.979 0.000000 10.97937 
1 1 1    5  -21   31 o  375.655   14.368  1670.62  123.502   0.0000   0.0000  1670.62  123.502  ?   ?   375.655   14.368 0.000000 14.36773 
1 1 1    5  -21   32 f   89.259   6.5724   92.475   13.354   87.188   18.389   98.375   19.425   86.069   9.4766   91.503   9.3936 -5.434387 13.34332 
1 1 1    5  -21   33 o   83.940   10.306   83.634   19.416   83.634   19.416   0.0000   0.0000   83.940   10.306  ?   ?  0.000000 10.30631 
1 1 1    5  -21   34 o  126.966   6.5550  187.160   19.014  167.002   27.007  206.973   26.775  118.898   10.001  132.859   8.8414 -13.96092 13.34892 
1 1 1    5  -21   35 o   55.555   11.711   38.060   14.444   0.0000   0.0000   38.060   14.444  ?   ?    55.555   11.711 0.000000 11.71136 
1 1 1    5  -21   36 o   33.598   12.479   11.143   12.808   11.143   12.808   0.0000   0.0000   33.598   12.479  ?   ?  0.000000 12.47878 
1 1 1    5  -21   37 o   37.518   12.779   16.442   13.158   16.442   13.158   0.0000   0.0000   37.518   12.779  ?   ?  0.000000 12.77913 
1 1 1    5  -21   38 o   36.595   10.028   16.687   8.6601   10.776   12.657   21.889   11.875   32.849   12.363   41.579   11.871 -8.729485 17.14002 
1 1 1    5  -21   39 o   69.924   10.627   60.984   16.499   60.984   16.499   0.0000   0.0000   69.924   10.627  ?   ?  0.000000 10.62659 
1 1 1    5  -21   40 f   52.409   13.127   36.621   15.736   0.0000   0.0000   36.621   15.736  ?   ?    52.409   13.127 0.000000 13.12721 
1 1 1    5  -21   41 o   43.240   13.522   25.299   14.882   0.0000   0.0000   25.299   14.882  ?   ?    43.240   13.522 0.000000 13.52166 
1 1 1    5  -21   42 o   58.210   9.1751   42.796   11.839   30.438   17.509   53.203   16.068   46.140   14.698   63.510   11.458 -17.36995 18.63651 
1 1 1    5  -21   43 o   50.354   10.323   33.289   11.516   35.748   17.152   31.270   15.538   49.570   14.304   46.780   13.648 2.790337 19.77040 
1 1 1    5  -21   44 o   65.362   8.5156   53.943   12.457   74.885   19.237   38.822   16.346   74.413   11.660   51.655   13.614 22.75739 17.92498 
1 1 1    5  -21   45 o   52.043   10.340   36.584   11.902   69.336   17.509   8.4507   16.227   71.349   11.063   31.031   13.156 40.31807 17.18882 
1 1 1    5  -21   46 o   28.105   12.176   5.0532   14.467   5.0532   14.467   0.0000   0.0000   28.105   12.176  ?   ?  0.000000 12.17591 
1 1 1    5  -20    0 o  399.259   14.511  1835.11  132.594  1835.11  132.594   0.0000   0.0000  399.259   14.511  ?   ?  0.000000 14.51085 
1 1 1    5  -20    1 o  616.239   20.824  4383.80  293.756  4383.80  293.756   0.0000   0.0000  616.239   20.824  ?   ?  0.000000 20.82389 
1 1 1    5  -20    2 o  504.430   12.339  2922.53  142.690  2936.46  201.495  2908.52  202.095  504.819   17.437  502.388   17.575 2.430969 24.75739 
1 1 1    5  -20    3 o  591.620   14.123  4022.52  191.546  3752.73  270.673  4293.18  271.101  570.198   20.742  610.183   19.405 -39.98535 28.40406 
1 1 1    5  -20    4 o  268.845   7.8475  829.836   48.313  784.779   68.281  875.012   68.370  261.188   11.431  275.870   10.832 -14.68234 15.74826 
1 1 1    5  -20    5 o  391.262   10.070  1758.23   90.249  1941.80  127.756  1575.37  127.507  410.867   13.582  369.868   15.070 40.99896 20.28725 
1 1 1    5  -20    6 o  642.310   21.592  4763.92  317.477   0.0000   0.0000  4763.92  317.477  ?   ?   642.310   21.592 0.000000 21.59169 
1 1 1    5  -20    8 o  205.671   6.8245  485.719   32.132  512.602   45.644  459.307   45.242  211.125   9.4547  199.791   9.9088 11.33417 13.69580 
1 1 1    5  -20    9 o  281.010   8.0364  906.769   51.717  867.335   73.313  945.832   72.967  274.547   11.675  286.772   11.120 -12.22546 16.12350 
1 1 1    5  -20   10 o  395.600   14.364  1802.26  130.054   0.0000   0.0000  1802.26  130.054  ?   ?   395.600   14.364 0.000000 14.36444 
1 1 1    5  -20   11 f  392.389   10.091  1769.20   90.697  1778.28  128.587  1760.21  127.944  392.907   14.300  390.903   14.302 2.004761 20.22433 
1 1 1    5  -20   12 o  448.977   11.197  2316.23  115.250  2336.50  163.360  2296.15  162.618  450.108   15.857  446.189   15.924 3.919342 22.47218 
1 1 1    5  -20   13 o  443.887   11.114  2265.92  113.002  2303.27  160.185  2228.91  159.434  446.813   15.663  439.498   15.850 7.315247 22.28351 
1 1 1    5  -20   14 f  225.407   10.192  585.011   52.529  585.011   52.529   0.0000   0.0000  225.407   10.192  ?   ?  0.000000 10.19201 
1 1 1    5  -20   15 o  359.474   13.502  1490.45  111.070  1490.45  111.070   0.0000   0.0000  359.474   13.502  ?   ?  0.000000 13.50214 
1 1 1    5  -20   16 o  324.764   8.8437  1212.65   65.781  1201.07   93.356  1224.07   92.704  322.694   12.644  325.806   12.435 -3.112213 17.73416 
1 1 1    5  -20   17 o  170.370   6.3883  333.622   24.906  316.989   35.376  349.970   35.072  165.796   9.3453  174.290   8.8063 -8.493637 12.84078 
1 1 1    5  -20   18 o  295.509   8.3327  1004.32   56.393  957.626   79.996  1050.44   79.509  288.004   12.144  301.768   11.514 -13.76453 16.73461 
1 1 1    5  -20   19 o  240.950   10.475  669.720   57.724   0.0000   0.0000  669.720   57.724  ?   ?   240.950   10.475 0.000000 10.47542 
1 1 1    5  -20   20 o  171.833   9.0834  340.661   35.654   0.0000   0.0000  340.661   35.654  ?   ?   171.833   9.0834 0.000000 9.083401 
1 1 1    5  -20   21 o  269.364   7.9036  835.018   48.752  786.879   69.148  882.599   68.745  260.868   11.592  276.450   10.869 -15.58194 15.88999 
1 1 1    5  -20   22 o  244.652   7.4970  688.854   41.997  715.514   59.660  662.667   59.130  248.870   10.481  239.428   10.801 9.442276 15.04985 
1 1 1    5  -20   23 o  186.413   6.6452  399.895   28.353  405.213   40.278  394.671   39.918  187.281   9.4116  184.816   9.4532 2.464706 13.33946 
1 1 1    5  -20   24 o  259.742   7.7498  777.216   46.094  823.845   65.470  731.385   64.908  266.822   10.725  251.246   11.298 15.57602 15.57825 
1 1 1    5  -20   25 o  140.697   6.1835  228.011   19.896  247.148   28.493  209.802   27.793  146.181   8.5397  134.564   9.0626 11.61725 12.45220 
1 1 1    5  -20   26 o  169.981   6.5135  332.886   25.334  364.284   36.193  302.724   35.474  177.440   8.9263  161.586   9.6201 15.85431 13.12341 
1 1 1    5  -20   27 o  299.103   12.098  1041.38   82.783  1041.38   82.783   0.0000   0.0000  299.103   12.098  ?   ?  0.000000 12.09818 
1 1 1    5  -20   28 o   91.000   6.0578   95.698   12.565  110.367   18.565   83.299   17.069   97.416   8.3952   84.435   8.9546 12.98093 12.27451 
1 1 1    5  -20   29 o  234.745   7.4325  636.170   39.947  686.361   56.717  586.764   56.272  243.082   10.201  224.487   10.968 18.59543 14.97816 
1 1 1    5  -20   30 o   31.708   9.8118   11.627   7.8585   10.820   10.541   12.637   11.790   32.444   11.418   34.707   12.086 -2.263096 16.62634 
1 1 1    5  -20   31 o  152.029   9.3235  269.073   32.338   0.0000   0.0000  269.073   32.338  ?   ?   152.029   9.3235 0.000000 9.323523 
1 1 1    5  -20   33 o   57.844   7.5745   39.378   9.8030   63.152   13.371   11.748   14.414   73.378   8.0826   35.559   13.232 37.81831 15.50544 
1 1 1    5  -20   34 o  174.010   9.7228  354.974   38.631   0.0000   0.0000  354.974   38.631  ?   ?   174.010   9.7228 0.000000 9.722777 
1 1 1    5  -20   35 o   29.005   10.004   9.0549   8.0709   29.990   13.193  -3.4662   10.203   49.331   11.821   22.309   9.9233 27.02254 15.43372 
1 1 1    5  -20   36 o   90.913   6.6018   96.522   13.665   95.472   20.076   97.429   18.654   89.376   9.9679   90.600   9.1046 -1.224106 13.50011 
1 1 1    5  -20   37 o  126.190   6.4761  185.966   18.672  193.862   26.845  178.566   25.987  127.647   9.2362  122.439   9.3288 5.208748 13.12763 
1 1 1    5  -20   38 f  111.594   9.3660  149.472   23.740  149.472   23.740   0.0000   0.0000  111.594   9.3660  ?   ?  0.000000 9.366044 
1 1 1    5  -20   39 f   83.999   7.0545   83.634   13.459   91.965   18.454   74.167   19.673   87.041   9.3971   77.020   11.493 10.02154 14.84581 
1 1 1    5  -20   40 o   48.681   9.6466   29.659   10.385   22.405   14.122   38.202   15.325   41.693   13.190   54.065   12.599 -12.37222 18.24050 
1 1 1    5  -20   41 o  123.532   10.018  189.439   28.126   0.0000   0.0000  189.439   28.126  ?   ?   123.532   10.018 0.000000 10.01788 
1 1 1    5  -20   42 o   93.309   10.513  110.708   22.098   0.0000   0.0000  110.708   22.098  ?   ?    93.309   10.513 0.000000 10.51344 
1 1 1    5  -20   43 o   44.885   10.022   26.282   10.052   14.605   13.867   39.210   14.590   34.707   12.966   53.738   12.132 -19.03122 17.75676 
1 1 1    5  -20   44 o   55.921   8.9890   39.801   11.133   40.621   17.296   39.222   14.547   52.937   14.029   53.414   12.155 -0.4769669 18.56220 
1 1 1    5  -20   45 o   40.658   11.091   22.795   10.621   23.087   15.698   22.549   14.424   39.824   13.940   39.538   13.381 0.2867508 19.32308 
1 1 1    5  -20   46 o   29.104   10.966   10.254   9.9635   28.095   14.945  -4.0196   13.368   42.925   13.568   23.661   10.854 19.26421 17.37565 
1 1 1    5  -20   47 o   52.446   14.185   43.291   17.462   43.291   17.462   0.0000   0.0000   52.446   14.185  ?   ?  0.000000 14.18488 
1 1 1    5  -19    0 o  611.830   14.562  4300.97  204.250  4218.92  288.092  4383.90  289.621  604.863   20.808  616.640   20.517 -11.77734 29.22130 
1 1 1    5  -19    1 o  576.355   19.597  3827.90  258.558  3827.90  258.558   0.0000   0.0000  576.355   19.597  ?   ?  0.000000 19.59750 
1 1 1    5  -19    2 o  494.883   17.202  2819.48  194.860  2819.48  194.860   0.0000   0.0000  494.883   17.202  ?   ?  0.000000 17.20213 
1 1 1    5  -19    3 o  525.526   12.757  3171.07  153.691  3217.06  217.150  3124.92  217.555  528.575   17.947  520.902   18.247 7.672729 25.59346 
1 1 1    5  -19    4 o  872.523   20.141  8763.65  402.867  8598.22  569.618  8929.23  569.862  861.836   28.872  878.444   28.335 -16.60834 40.45313 
1 1 1    5  -19    5 o  262.153   7.7119  788.915   46.296  792.041   65.477  785.790   65.468  262.477   10.905  261.434   10.948 1.042694 15.45268 
1 1 1    5  -19    6 o  596.112   20.193  4095.76  275.553  4095.76  275.553   0.0000   0.0000  596.112   20.193  ?   ?  0.000000 20.19325 
1 1 1    5  -19    7 o  145.337   8.5624  243.153   28.402   0.0000   0.0000  243.153   28.402  ?   ?   145.337   8.5624 0.000000 8.562382 
1 1 1    5  -19    8 o  516.278   17.802  3069.95  210.376   0.0000   0.0000  3069.95  210.376  ?   ?   516.278   17.802 0.000000 17.80177 
1 1 1    5  -19    9 o  391.283   14.238  1761.51  127.503   0.0000   0.0000  1761.51  127.503  ?   ?   391.283   14.238 0.000000 14.23812 
1 1 1    5  -19   10 f  808.488   18.748  7526.26  347.478  7634.43  491.727  7418.38  491.089  812.047   26.450  800.355   26.803 11.69196 37.65664 
1 1 1    5  -19   11 o  195.857   6.6787  440.471   29.943  475.422   42.604  406.353   42.093  203.336   9.1633  187.906   9.8055 15.42993 13.42069 
1 1 1    5  -19   12 o  102.427   5.7750  120.696   13.505  129.985   19.287  111.759   18.917  106.140   7.9850   98.326   8.4751 7.814117 11.64426 
1 1 1    5  -19   13 o  513.853   12.515  3034.53  147.429  2967.99  208.802  3100.68  208.191  507.164   17.988  518.475   17.541 -11.31070 25.12472 
1 1 1    5  -19   14 o  614.832   14.626  4350.55  206.152  4335.98  291.903  4365.04  291.185  612.183   20.830  614.267   20.708 -2.083313 29.37181 
1 1 1    5  -19   15 o  341.243   12.987  1341.51  101.410  1341.51  101.410   0.0000   0.0000  341.243   12.987  ?   ?  0.000000 12.98706 
1 1 1    5  -19   16 o  414.328   14.993  1981.04  142.170  1981.04  142.170   0.0000   0.0000  414.328   14.993  ?   ?  0.000000 14.99270 
1 1 1    5  -19   17 o  352.339   9.3515  1427.40   75.467  1425.40  107.046  1429.38  106.410  351.531   13.307  352.038   13.209 -0.5073853 18.74990 
1 1 1    5  -19   18 o  279.799   8.0370  899.907   51.498  932.868   73.187  867.582   72.477  284.500   11.244  274.306   11.552 10.19412 16.12011 
1 1 1    5  -19   19 o  599.586   14.356  4150.90  197.322  4240.94  279.407  4061.30  278.704  603.576   20.222  590.459   20.622 13.11719 28.88199 
1 1 1    5  -19   20 f  305.415   8.5096  1073.09   59.522  1087.89   84.463  1058.48   83.892  306.961   12.026  302.761   12.112 4.199768 17.06804 
1 1 1    5  -19   21 o  114.705   8.2234  152.037   21.480   0.0000   0.0000  152.037   21.480  ?   ?   114.705   8.2234 0.000000 8.223385 
1 1 1    5  -19   22 o  149.105   6.1921  255.759   21.119  271.207   30.072  240.725   29.667  153.300   8.5914  144.349   9.0101 8.951401 12.44967 
1 1 1    5  -19   23 o  236.773   7.3741  645.136   39.977  644.024   56.743  646.231   56.331  236.089   10.511  236.511   10.415 -0.4220886 14.79684 
1 1 1    5  -19   24 o  151.443   6.2143  263.945   21.528  241.144   30.444  286.751   30.447  144.378   9.2469  157.600   8.4584 -13.22240 12.53197 
1 1 1    5  -19   25 o  302.311   8.4908  1053.62   58.786  1085.21   83.253  1022.21   83.018  305.973   11.892  296.850   12.226 9.123413 17.05513 
1 1 1    5  -19   26 o  156.039   6.3067  280.404   22.513  295.501   32.024  265.652   31.657  159.847   8.7729  151.471   9.1595 8.376007 12.68305 
1 1 1    5  -19   27 o  116.838   6.0636  157.394   16.185  178.273   23.344  138.064   22.461  124.074   8.2540  108.990   9.0719 15.08363 12.26489 
1 1 1    5  -19   28 o  303.784   12.213  1074.61   84.876  1074.61   84.876   0.0000   0.0000  303.784   12.213  ?   ?  0.000000 12.21257 
1 1 1    5  -19   29 o  167.310   6.4903  322.757   24.846  352.899   35.515  293.862   34.773  174.517   8.9066  159.071   9.5801 15.44604 13.08071 
1 1 1    5  -19   30 o  166.979   9.2285  323.630   35.188   0.0000   0.0000  323.630   35.188  ?   ?   166.979   9.2285 0.000000 9.228469 
1 1 1    5  -19   31 o  218.124   10.247  553.729   51.096  553.729   51.096   0.0000   0.0000  218.124   10.247  ?   ?  0.000000 10.24699 
1 1 1    5  -19   32 o   34.649   12.070   12.644   11.761   0.0000   0.0000   12.644   11.761  ?   ?    34.649   12.070 0.000000 12.07032 
1 1 1    5  -19   33 o  168.765   9.5814  332.228   36.917   0.0000   0.0000  332.228   36.917  ?   ?   168.765   9.5814 0.000000 9.581408 
1 1 1    5  -19   34 o  158.818   6.4726  291.857   23.516  295.483   32.930  288.082   33.594  159.090   9.0667  156.979   9.3778 2.110870 13.04405 
1 1 1    5  -19   35 f   27.517   9.4457   8.1298   7.1918   11.627   10.746   5.2919   9.6793   33.040   11.536   27.174   10.658 5.866705 15.70541 
1 1 1    5  -19   36 o   32.323   9.4172   12.521   7.4022   14.449   10.854   10.845   10.121   35.400   11.598   31.900   11.191 3.500202 16.11700 
1 1 1    5  -19   37 o   81.028   7.0581   77.090   12.980   66.497   18.343   87.713   18.370   73.876   11.180   85.680   9.5125 -11.80389 14.67931 
1 1 1    5  -19   38 o   88.111   6.8061   91.208   13.641  100.239   19.279   82.153   19.304   91.453   9.3262   82.234   10.477 9.219109 14.02689 
1 1 1    5  -19   39 o  139.515   9.4019  233.916   29.895  233.916   29.895   0.0000   0.0000  139.515   9.4019  ?   ?  0.000000 9.401931 
1 1 1    5  -19   40 o   33.457   10.804   13.578   9.4373   8.8163   12.815   19.219   13.949   31.450   12.285   39.387   13.158 -7.937269 18.00090 
1 1 1    5  -19   41 o   99.108   6.8692  116.801   15.510  115.952   21.381  117.744   22.534   97.015   9.7454   97.420   10.243 -0.4058456 14.13835 
1 1 1    5  -19   42 o   32.729   12.575   11.216   13.263   0.0000   0.0000   11.216   13.263  ?   ?    32.729   12.575 0.000000 12.57498 
1 1 1    5  -19   43 o   37.249   13.065   17.936   13.793   0.0000   0.0000   17.936   13.793  ?   ?    37.249   13.065 0.000000 13.06458 
1 1 1    5  -19   44 o   25.744   10.465   5.0205   9.6731   32.282   14.654 -16.0297   12.877   48.027   12.996   19.857   9.5617 28.16996 16.13489 
1 1 1    5  -19   45 o   34.306   11.260   15.626   10.228   3.5018   15.426   25.137   13.663   28.883   12.543   42.065   12.924 -13.18272 18.00925 
1 1 1    5  -19   46 o   45.409   10.750   28.331   11.017   36.197   16.045   21.316   15.153   48.993   13.735   38.287   13.669 10.70604 19.37754 
1 1 1    5  -19   47 o   30.958   10.655   12.781   9.1531   18.628   14.791   9.1514   11.652   35.992   13.402   28.959   11.586 7.033621 17.71549 
1 1 1    5  -18    0 o  1079.23   24.599 13425.52  608.601 12653.65  859.782 14200.66  861.604  1043.82   35.984  1106.62   34.004 -62.80017 49.50861 
1 1 1    5  -18    1 o  314.796   8.6717  1137.50   62.520  1123.61   87.851  1151.75   88.993  312.640   12.281  316.536   12.287 -3.896057 17.37279 
1 1 1    5  -18    2 o  770.198   25.449  6845.94  448.728  6845.94  448.728   0.0000   0.0000  770.198   25.449  ?   ?  0.000000 25.44945 
1 1 1    5  -18    3 o  401.546   14.535  1854.01  133.576  1854.01  133.576   0.0000   0.0000  401.546   14.535  ?   ?  0.000000 14.53489 
1 1 1    5  -18    4 o  217.546   7.0009  543.260   34.869  530.362   49.186  556.290   49.439  214.778   10.017  219.988   9.8280 -5.210434 14.03345 
1 1 1    5  -18    5 o  338.492   9.0581  1315.20   70.225  1336.94   99.304  1293.45   99.324  341.042   12.724  335.426   12.941 5.616302 18.14856 
1 1 1    5  -18    6 o  113.196   5.7593  147.293   14.896  150.257   21.113  144.355   21.020  114.172   8.1195  111.885   8.2532 2.287125 11.57761 
1 1 1    5  -18    7 o  869.847   20.039  8705.03  399.602  9616.75  565.329  7794.63  564.917  912.480   27.056  820.664   30.078 91.81641 40.45644 
1 1 1    5  -18    8 o  1130.29   36.816 14849.02  952.668   0.0000   0.0000 14849.02  952.668  ?   ?   1130.29   36.816 0.000000 36.81577 
1 1 1    5  -18    9 o  523.682   18.004  3157.34  215.822   0.0000   0.0000  3157.34  215.822  ?   ?   523.682   18.004 0.000000 18.00430 
1 1 1    5  -18   10 o  425.070   10.707  2074.88  104.248  2148.34  147.706  2001.97  147.153  432.162   14.932  417.113   15.416 15.04886 21.46145 
1 1 1    5  -18   11 o  695.499   16.307  5561.17  260.002  5548.19  367.987  5574.10  367.409  693.246   23.188  694.884   23.096 -1.638306 32.72779 
1 1 1    5  -18   12 o  588.425   14.012  3978.20  189.012  4353.60  267.646  3604.71  266.961  614.657   19.017  558.930   20.872 55.72797 28.23624 
1 1 1    5  -18   13 o  1189.89   27.257 16389.83  743.505 15449.83  1051.76 17328.82  1051.19  1148.11   40.022  1217.49   37.709 -69.38562 54.98824 
1 1 1    5  -18   14 o  412.100   10.475  1951.03   98.880  1923.66  140.112  1978.18  139.564  408.711   14.979  414.503   14.711 -5.792328 20.99504 
1 1 1    5  -18   15 o  452.317   11.251  2350.11  116.659  2461.69  165.326  2239.45  164.639  462.209   15.625  440.719   16.324 21.49054 22.59685 
1 1 1    5  -18   16 o  290.541   11.676  971.721   77.612  971.721   77.612   0.0000   0.0000  290.541   11.676  ?   ?  0.000000 11.67638 
1 1 1    5  -18   17 o  163.332   9.0085  307.271   33.600  307.271   33.600   0.0000   0.0000  163.332   9.0085  ?   ?  0.000000 9.008484 
1 1 1    5  -18   18 o  200.412   9.6843  462.578   44.361  462.578   44.361   0.0000   0.0000  200.412   9.6843  ?   ?  0.000000 9.684339 
1 1 1    5  -18   19 o  314.460   8.6621  1136.86   62.384  1083.64   88.425  1189.60   88.025  306.484   12.612  321.243   11.974 -14.75870 17.39100 
1 1 1    5  -18   20 o  375.512   9.8084  1622.74   84.363  1596.75  119.570  1648.51  119.045  371.711   14.057  377.757   13.770 -6.046051 19.67774 
1 1 1    5  -18   21 o  285.701   8.1599  938.804   53.389  967.790   75.758  910.205   75.251  289.612   11.433  280.803   11.716 8.808929 16.36987 
1 1 1    5  -18   22 o  337.655   12.899  1318.34   99.664   0.0000   0.0000  1318.34   99.664  ?   ?   337.655   12.899 0.000000 12.89926 
1 1 1    5  -18   23 o  332.045   9.0234  1269.81   68.622  1151.00   97.188  1387.92   96.904  315.181   13.482  346.477   12.219 -31.29599 18.19560 
1 1 1    5  -18   24 o  252.500   7.6200  733.791   44.057  756.661   62.437  711.111   62.176  255.910   10.666  248.018   10.963 7.891785 15.29531 
1 1 1    5  -18   25 o   86.614   5.8119   86.552   11.473   94.818   16.530   78.868   15.938   90.417   8.0590   82.326   8.5702 8.091896 11.76412 
1 1 1    5  -18   26 o  157.804   6.3252  286.694   22.835  312.242   32.679  262.317   31.922  164.383   8.7029  150.540   9.2953 13.84352 12.73359 
1 1 1    5  -18   27 o  427.030   15.578  2132.99  152.244  2132.99  152.244   0.0000   0.0000  427.030   15.578  ?   ?  0.000000 15.57797 
1 1 1    5  -18   28 o   97.443   5.9346  109.576   13.194  117.161   18.856  102.299   18.469  100.465   8.2600   93.765   8.6910 6.700745 11.98999 
1 1 1    5  -18   29 o  345.892   13.327  1397.10  105.480  1397.10  105.480   0.0000   0.0000  345.892   13.327  ?   ?  0.000000 13.32732 
1 1 1    5  -18   30 o  233.672   10.551  634.537   56.374  634.537   56.374   0.0000   0.0000  233.672   10.551  ?   ?  0.000000 10.55099 
1 1 1    5  -18   31 o   64.296   6.6187   48.122   9.6165   45.913   14.197   49.996   13.072   62.105   10.335   65.141   8.9934 -3.035824 13.69990 
1 1 1    5  -18   32 f   93.558   6.4296  101.338   13.706  109.712   18.982   92.217   19.811   96.994   8.6267   88.597   9.9247 8.396690 13.14990 
1 1 1    5  -18   33 o   66.831   10.666   53.278   15.792   0.0000   0.0000   53.278   15.792  ?   ?    66.831   10.666 0.000000 10.66598 
1 1 1    5  -18   34 o   63.521   10.068   48.116   14.172   0.0000   0.0000   48.116   14.172  ?   ?    63.521   10.068 0.000000 10.06777 
1 1 1    5  -18   35 o  122.546   6.3563  173.975   17.796  159.344   24.647  189.911   25.721  116.553   9.3017  127.432   8.8599 -10.87873 12.84598 
1 1 1    5  -18   36 o  103.277   6.6248  124.050   15.602  130.911   22.014  117.126   22.116  105.416   9.2017   99.478   9.8259 5.937744 13.46179 
1 1 1    5  -18   37 o   95.138   6.7357  105.669   14.596  106.852   20.641  104.486   20.642   94.788   9.6326   93.680   9.7543 1.107994 13.70889 
1 1 1    5  -18   38 o   49.317   9.0916   29.572   9.9001   28.029   12.684   31.977   15.836   47.341   11.745   50.240   13.474 -2.898476 17.87384 
1 1 1    5  -18   39 o   87.062   7.1615   89.449   14.167   97.382   19.579   80.731   20.524   89.849   9.6572   80.945   11.374 8.903664 14.92078 
1 1 1    5  -18   40 o   46.280   12.720   27.587   13.910   27.587   13.910   0.0000   0.0000   46.280   12.720  ?   ?  0.000000 12.71963 
1 1 1    5  -18   41 o   49.526   8.7967   30.250   9.6215   20.889   13.937   38.775   13.299   40.533   13.133   55.324   10.874 -14.79057 17.05047 
1 1 1    5  -18   42 o   29.199   10.867   8.9504   9.7216   4.5018   14.746   12.370   12.929   29.936   12.609   33.518   12.520 -3.581270 17.76884 
1 1 1    5  -18   43 o   61.064   12.459   49.840   16.849   0.0000   0.0000   49.840   16.849  ?   ?    61.064   12.459 0.000000 12.45855 
1 1 1    5  -18   44 o  104.725   10.239  139.878   24.268   0.0000   0.0000  139.878   24.268  ?   ?   104.725   10.239 0.000000 10.23904 
1 1 1    5  -18   45 o   22.630   9.6894   1.3913   8.9568 -10.3525   13.557   10.488   11.932   22.160   10.421   30.895   11.912 -8.734749 15.82701 
1 1 1    5  -18   46 o   92.801   7.3352  106.205   15.478  108.823   22.103  103.685   21.682   90.291   10.899   88.026   10.983 2.264862 15.47285 
1 1 1    5  -18   47 o   18.358   8.5697  -6.1365   8.8889   0.0001   13.753 -10.5387   11.649   25.603   11.446   19.803   9.4149 5.799625 14.82064 
1 1 1    5  -18   48 o   48.301   9.8027   31.453   10.483   32.377   14.328   30.390   15.378   46.424   12.967   44.295   13.729 2.129189 18.88437 
1 1 1    5  -17    0 o  155.873   6.2261  279.020   22.203  278.963   30.867  279.081   31.962  155.717   8.6812  155.730   8.9910 -0.1226807E-01 12.49805 
1 1 1    5  -17    1 f  442.308   11.114  2246.00  112.606  2327.69  158.557  2162.87  159.952  449.961   15.394  433.655   16.118 16.30688 22.28794 
1 1 1    5  -17    2 o  912.827   21.003  9583.41  439.506  9570.78  621.037  9596.08  622.074  910.186   29.804  911.387   29.814 -1.201233 42.15652 
1 1 1    5  -17    3 o  497.957   17.255  2852.08  196.671  2852.08  196.671   0.0000   0.0000  497.957   17.255  ?   ?  0.000000 17.25466 
1 1 1    5  -17    4 o  1262.89   40.987 18535.93  1185.03 18535.93  1185.03   0.0000   0.0000  1262.89   40.987  ?   ?  0.000000 40.98675 
1 1 1    5  -17    5 o  545.372   18.644  3422.37  232.747  3422.37  232.747   0.0000   0.0000  545.372   18.644  ?   ?  0.000000 18.64370 
1 1 1    5  -17    6 o  446.990   11.131  2292.39  114.056  2321.67  161.320  2263.13  161.280  449.348   15.685  443.621   15.884 5.726654 22.32305 
1 1 1    5  -17    7 o  352.600   13.181  1429.04  106.354   0.0000   0.0000  1429.04  106.354  ?   ?   352.600   13.181 0.000000 13.18067 
1 1 1    5  -17    8 o  440.350   10.997  2224.84  111.010  2180.27  157.105  2269.28  156.881  435.404   15.766  444.245   15.428 -8.840942 22.05856 
1 1 1    5  -17    9 o  707.615   16.548  5752.82  268.438  5835.46  379.831  5670.35  379.428  711.484   23.319  701.281   23.635 10.20319 33.20250 
1 1 1    5  -17   10 o  781.143   25.765  7043.21  460.744   0.0000   0.0000  7043.21  460.744  ?   ?   781.143   25.765 0.000000 25.76465 
1 1 1    5  -17   11 o  529.574   18.165  3228.41  220.199   0.0000   0.0000  3228.41  220.199  ?   ?   529.574   18.165 0.000000 18.16494 
1 1 1    5  -17   12 o  583.727   13.935  3913.36  186.468  3917.70  263.970  3909.03  263.444  583.136   19.775  582.492   19.757 0.6439209 27.95347 
1 1 1    5  -17   13 o  388.549   10.002  1733.52   89.016  1726.26  126.138  1740.72  125.639  387.383   14.228  389.016   14.112 -1.633240 20.03930 
1 1 1    5  -17   14 o  343.598   9.1522  1355.56   72.026  1328.77  102.061  1382.14  101.661  339.872   13.124  346.668   12.814 -6.796143 18.34217 
1 1 1    5  -17   15 o  409.642   10.428  1927.54   97.845  1858.38  138.612  1996.22  138.138  401.752   15.077  416.474   14.491 -14.72244 20.91161 
1 1 1    5  -17   16 o  915.954   21.173  9683.87  444.584  9009.41  629.003 10357.19  628.471  879.355   31.252  943.929   29.078 -64.57330 42.68758 
1 1 1    5  -17   17 o  458.672   11.393  2417.17  119.793  2445.49  169.708  2389.03  169.118  460.530   16.100  455.154   16.234 5.376434 22.86355 
1 1 1    5  -17   18 o  309.066   12.149  1100.07   85.910  1100.07   85.910   0.0000   0.0000  309.066   12.149  ?   ?  0.000000 12.14894 
1 1 1    5  -17   19 o  314.409   12.310  1139.14   88.557  1139.14   88.557   0.0000   0.0000  314.409   12.310  ?   ?  0.000000 12.31031 
1 1 1    5  -17   20 o  385.436   9.9860  1708.97   88.161  1740.92  124.959  1677.31  124.400  388.344   14.059  381.134   14.263 7.209595 20.02750 
1 1 1    5  -17   21 o   99.380   5.8615  113.730   13.294   96.656   18.897  130.461   18.707   91.244   9.1580  106.298   7.7294 -15.05422 11.98382 
1 1 1    5  -17   22 o  402.626   10.343  1867.08   95.389  1847.53  135.142  1886.49  134.661  399.513   14.781  403.764   14.572 -4.251434 20.75652 
1 1 1    5  -17   23 o  345.667   13.128  1382.01  103.844   0.0000   0.0000  1382.01  103.844  ?   ?   345.667   13.128 0.000000 13.12844 
1 1 1    5  -17   24 o   80.136   8.1417   74.606   14.749   0.0000   0.0000   74.606   14.749  ?   ?    80.136   8.1417 0.000000 8.141650 
1 1 1    5  -17   25 o   71.823   5.9521   59.649   9.7122   62.114   13.854   57.267   13.620   72.990   8.4345   70.009   8.6713 2.980225 12.09682 
1 1 1    5  -17   26 o  256.951   7.7017  760.274   45.315  786.987   64.172  733.706   63.999  260.866   10.754  251.789   11.115 9.077377 15.46568 
1 1 1    5  -17   27 o   89.814   5.9656   93.104   12.213  103.306   17.978   84.360   16.643   94.327   8.4017   85.129   8.6482 9.198318 12.05736 
1 1 1    5  -17   28 o  111.673   6.0233  143.777   15.363  155.341   22.165  133.085   21.313  115.783   8.4079  107.069   8.7597 8.714287 12.14183 
1 1 1    5  -17   29 o  100.644   8.5254  117.690   19.485  117.690   19.485   0.0000   0.0000  100.644   8.5254  ?   ?  0.000000 8.525406 
1 1 1    5  -17   30 o  263.733   11.214  808.693   67.642  808.693   67.642   0.0000   0.0000  263.733   11.214  ?   ?  0.000000 11.21357 
1 1 1    5  -17   31 o   64.208   9.8896   48.832   14.090   48.832   14.090   0.0000   0.0000   64.208   9.8896  ?   ?  0.000000 9.889600 
1 1 1    5  -17   32 o   38.561   10.275   17.863   9.2469   0.0000   0.0000   17.863   9.2469  ?   ?    38.561   10.275 0.000000 10.27535 
1 1 1    5  -17   33 o   71.756   6.8682   59.927   11.160   51.083   15.225   70.197   16.407   65.489   10.496   77.234   9.4639 -11.74529 14.13259 
1 1 1    5  -17   34 o  175.600   9.5448  359.369   38.279   0.0000   0.0000  359.369   38.279  ?   ?   175.600   9.5448 0.000000 9.544810 
1 1 1    5  -17   35 o  181.256   9.6700  383.939   40.035   0.0000   0.0000  383.939   40.035  ?   ?   181.256   9.6700 0.000000 9.669988 
1 1 1    5  -17   36 o  184.168   6.8429  393.222   28.840  377.500   40.202  409.893   41.396  179.373   9.8140  186.984   9.6904 -7.611420 13.79197 
1 1 1    5  -17   37 o  196.038   7.1349  447.075   32.011  444.709   44.735  449.559   45.827  194.103   10.088  195.050   10.285 -0.9472351 14.40678 
1 1 1    5  -17   38 o  131.754   6.7379  202.513   20.284  194.189   28.286  211.324   29.102  127.808   9.7273  133.427   9.5780 -5.618698 13.65130 
1 1 1    5  -17   39 o   44.178   9.8403   24.099   9.7102   21.645   12.520   27.802   15.382   41.717   12.274   46.875   13.551 -5.157433 18.28327 
1 1 1    5  -17   40 o  135.672   6.7086  216.184   20.801  226.669   28.958  205.008   29.897  137.469   9.2427  130.151   10.099 7.318314 13.69027 
1 1 1    5  -17   41 o   44.249   12.613   25.289   13.416   25.289   13.416   0.0000   0.0000   44.249   12.613  ?   ?  0.000000 12.61347 
1 1 1    5  -17   42 o   22.793   9.7825   0.5333   9.1698   4.8327   14.110  -2.6103   12.065   29.786   12.425   24.240   10.786 5.545450 16.45358 
1 1 1    5  -17   43 o   77.165   7.3408   71.827   12.829   62.765   17.773   81.688   18.539   69.650   11.534   80.514   10.278 -10.86364 15.44925 
1 1 1    5  -17   44 f   78.588   11.174   80.160   19.565   0.0000   0.0000   80.160   19.565  ?   ?    78.588   11.174 0.000000 11.17449 
1 1 1    5  -17   45 o   22.267   10.158  -4.7008   11.493   0.0000   0.0000  -4.7008   11.493  ?   ?    22.267   10.158 0.000000 10.15800 
1 1 1    5  -17   46 o   39.138   11.090   20.850   10.402   20.410   15.265   21.232   14.212   38.376   13.717   38.935   13.281 -0.5592422 19.09277 
1 1 1    5  -17   47 o   35.018   11.151   16.854   10.079   11.489   14.970   21.302   13.631   32.145   13.036   38.402   13.008 -6.257874 18.41577 
1 1 1    5  -17   48 o   32.853   11.192   14.714   10.093   13.495   14.813   15.770   13.788   32.927   13.100   34.110   12.889 -1.183273 18.37755 
1 1 1    5  -16    0 o  614.494   14.567  4334.67  205.198  4146.62  289.159  4525.42  291.240  600.164   21.049  627.104   20.285 -26.94037 29.23312 
1 1 1    5  -16    1 o  675.316   15.887  5236.57  245.949  5235.91  346.989  5237.23  348.665  674.310   22.478  674.380   22.585 -0.6982422E-01 31.86460 
1 1 1    5  -16    2 o  1739.10   39.347 35038.64  1568.70 33244.86  2217.76 36834.75  2219.18  1682.93   57.569  1773.61   54.645 -90.67944 79.37444 
1 1 1    5  -16    3 o  1258.95   28.639 18270.05  826.537 18411.06  1168.44 18128.81  1169.36  1259.62   40.516  1249.78   40.870 9.835815 57.54913 
1 1 1    5  -16    4 o  553.027   18.851  3518.28  238.636  3518.28  238.636   0.0000   0.0000  553.027   18.851  ?   ?  0.000000 18.85060 
1 1 1    5  -16    5 o  244.942   10.472  689.477   58.668  689.477   58.668   0.0000   0.0000  244.942   10.472  ?   ?  0.000000 10.47234 
1 1 1    5  -16    7 o  443.774   11.058  2259.31  112.494  2362.28  159.138  2156.46  159.043  453.331   15.335  433.049   16.048 20.28247 22.19715 
1 1 1    5  -16    8 o  444.824   11.082  2270.07  113.002  2182.59  159.882  2357.40  159.737  435.659   16.036  452.846   15.410 -17.18726 22.23973 
1 1 1    5  -16    9 o  387.486   9.9614  1723.44   88.413  1819.78  125.170  1627.51  124.899  397.928   13.742  376.233   14.508 21.69489 19.98331 
1 1 1    5  -16   10 o  348.040   9.2089  1390.35   73.410  1463.68  104.033  1317.62  103.602  356.890   12.736  338.544   13.375 18.34567 18.46916 
1 1 1    5  -16   11 o  616.890   20.748  4382.48  292.997   0.0000   0.0000  4382.48  292.997  ?   ?   616.890   20.748 0.000000 20.74789 
1 1 1    5  -16   12 o  187.821   9.2471  405.632   39.693   0.0000   0.0000  405.632   39.693  ?   ?   187.821   9.2471 0.000000 9.247052 
1 1 1    5  -16   13 o  497.820   12.150  2844.58  138.661  2925.22  196.342  2764.36  195.852  504.205   17.011  490.078   17.461 14.12668 24.37715 
1 1 1    5  -16   14 o  542.234   13.069  3376.04  162.458  3425.28  230.001  3327.03  229.502  545.392   18.422  537.473   18.655 7.919556 26.21797 
1 1 1    5  -16   15 o  757.038   17.647  6592.49  306.260  6271.86  433.333  6912.48  432.900  736.497   25.705  773.556   24.442 -37.05914 35.47077 
1 1 1    5  -16   16 o  246.268   7.4551  696.293   42.040  629.595   59.559  762.516   59.347  233.917   11.139  257.559   10.071 -23.64246 15.01641 
1 1 1    5  -16   17 o  1014.59   23.312 11894.20  542.216 11941.92  767.096 11846.55  766.521  1012.01   33.110  1007.89   33.220 4.110657 46.90238 
1 1 1    5  -16   18 o  271.422   7.8841  846.057   49.004  855.289   69.537  836.948   69.070  272.639   11.149  269.691   11.196 2.948486 15.80070 
1 1 1    5  -16   19 o  294.209   11.770  996.625   79.222  996.625   79.222   0.0000   0.0000  294.209   11.770  ?   ?  0.000000 11.76974 
1 1 1    5  -16   20 o  236.033   10.423  641.548   56.258  641.548   56.258   0.0000   0.0000  236.033   10.423  ?   ?  0.000000 10.42280 
1 1 1    5  -16   21 o  579.267   13.921  3868.03  184.863  3759.14  261.652  3976.56  261.219  568.975   20.092  585.438   19.491 -16.46277 27.99223 
1 1 1    5  -16   22 o  265.305   7.8136  809.173   47.471  796.470   67.330  821.730   66.939  262.803   11.201  266.979   10.960 -4.176300 15.67175 
1 1 1    5  -16   23 o  500.037   12.287  2883.04  140.845  2929.81  199.406  2836.47  198.965  502.316   17.343  494.148   17.592 8.167694 24.70305 
1 1 1    5  -16   24 o  150.437   8.7046  261.152   29.891   0.0000   0.0000  261.152   29.891  ?   ?   150.437   8.7046 0.000000 8.704570 
1 1 1    5  -16   25 o  100.924   8.3046  117.945   19.044   0.0000   0.0000  117.945   19.044  ?   ?   100.924   8.3046 0.000000 8.304619 
1 1 1    5  -16   26 o  205.295   6.9063  484.949   32.457  465.794   45.982  503.969   45.820  200.765   10.023  208.919   9.5925 -8.153809 13.87327 
1 1 1    5  -16   27 o  437.016   11.067  2207.93  110.787  2377.99  156.829  2038.53  156.524  451.869   15.161  417.784   16.375 34.08521 22.31562 
1 1 1    5  -16   28 o  157.868   6.3562  286.985   22.956  303.521   32.734  270.982   32.202  162.018   8.8468  153.000   9.2240 9.017792 12.78075 
1 1 1    5  -16   29 o  284.868   8.2057  936.211   53.531  949.314   75.696  923.102   75.713  285.948   11.571  281.913   11.741 4.034851 16.48483 
1 1 1    5  -16   30 o   83.479   6.0207   80.559   11.444   83.260   16.893   78.268   15.559   84.467   8.8555   81.943   8.4016 2.523987 12.20685 
1 1 1    5  -16   32 o   95.289   8.8273  105.857   19.064  105.857   19.064   0.0000   0.0000   95.289   8.8273  ?   ?  0.000000 8.827332 
1 1 1    5  -16   33 o   98.261   6.0910  111.608   13.653  113.570   19.660  109.780   18.974   98.684   8.7822   97.042   8.6188 1.642021 12.30488 
1 1 1    5  -16   34 o  193.013   6.8817  430.453   30.401  443.887   42.463  416.326   43.544  195.302   9.5130  188.949   10.089 6.353165 13.86686 
1 1 1    5  -16   35 o   65.946   7.6424   50.970   11.340   34.275   14.555   76.754   18.089   53.027   12.224   80.597   10.005 -27.57013 15.79642 
1 1 1    5  -16   36 o  128.157   9.6924  192.731   28.265   0.0000   0.0000  192.731   28.265  ?   ?   128.157   9.6924 0.000000 9.692412 
1 1 1    5  -16   37 o  132.310   6.7010  203.312   20.259  183.719   28.226  224.131   29.095  124.766   9.9509  138.142   9.2405 -13.37621 13.57964 
1 1 1    5  -16   38 o  196.086   7.1469  448.030   32.073  434.295   44.871  462.378   45.861  191.403   10.264  197.576   10.159 -6.172485 14.44158 
1 1 1    5  -16   39 o   76.757   7.5117   69.565   13.049   61.926   17.995   78.036   18.949   71.023   11.441   80.260   10.554 -9.237099 15.56561 
1 1 1    5  -16   40 o   43.263   10.187   23.295   9.9347   7.9975   13.626   40.656   14.516   31.841   12.597   56.992   11.507 -25.15018 17.06187 
1 1 1    5  -16   41 o   74.837   7.3781   66.666   12.493   73.437   17.286   59.260   18.078   77.455   9.9656   68.526   11.942 8.929474 15.55368 
1 1 1    5  -16   42 o   91.348   10.766  103.803   22.113  103.803   22.113   0.0000   0.0000   91.348   10.766  ?   ?  0.000000 10.76591 
1 1 1    5  -16   43 o   58.676   8.9196   42.619   11.621   39.566   17.000   45.296   15.921   54.017   13.708   58.764   12.217 -4.747715 18.36217 
1 1 1    5  -16   44 o   36.888   10.979   17.711   9.9719   9.0457   14.847   24.833   13.460   32.097   12.995   42.865   12.755 -10.76744 18.20861 
1 1 1    5  -16   45 o   51.117   12.982   36.163   15.239   0.0000   0.0000   36.163   15.239  ?   ?    51.117   12.982 0.000000 12.98230 
1 1 1    5  -16   46 o   38.272   13.117   19.996   13.867   0.0000   0.0000   19.996   13.867  ?   ?    38.272   13.117 0.000000 13.11674 
1 1 1    5  -16   47 o   66.896   8.4605   56.775   12.685   69.256   18.404   45.481   17.508   71.082   11.701   55.425   13.826 15.65703 18.11279 
1 1 1    5  -16   48 o   52.813   13.987   42.591   17.199   42.591   17.199   0.0000   0.0000   52.813   13.987  ?   ?  0.000000 13.98656 
1 1 1    5  -15    0 o  482.055   11.904  2666.02  131.547  2695.72  184.927  2635.59  187.165  484.233   16.684  478.760   17.081 5.472107 23.87672 
1 1 1    5  -15    1 o  359.073   9.4582  1479.75   77.788  1423.86  109.189  1537.35  110.847  351.982   13.557  365.782   13.241 -13.80020 18.95055 
1 1 1    5  -15    2 o  1232.75   28.088 17507.54  793.772 17981.07  1121.82 17032.75  1123.31  1245.68   39.334  1211.96   40.488 33.71826 56.44799 
1 1 1    5  -15    3 o  1023.83   33.287 12113.98  780.242 12113.98  780.242   0.0000   0.0000  1023.83   33.287  ?   ?  0.000000 33.28741 
1 1 1    5  -15    4 o  846.049   19.499  8225.05  378.196  7833.28  534.447  8618.00  535.253  824.041   28.334  864.619   27.038 -40.57819 39.16420 
1 1 1    5  -15    5 o  599.138   20.245  4130.32  277.660   0.0000   0.0000  4130.32  277.660  ?   ?   599.138   20.245 0.000000 20.24471 
1 1 1    5  -15    6 o  670.941   22.370  5182.67  343.587  5182.67  343.587   0.0000   0.0000  670.941   22.370  ?   ?  0.000000 22.36972 
1 1 1    5  -15    7 o  864.752   28.321  8626.58  560.687  8626.58  560.687   0.0000   0.0000  864.752   28.321  ?   ?  0.000000 28.32148 
1 1 1    5  -15    8 o  791.578   18.342  7198.70  332.847  7149.97  470.764  7247.41  470.670  787.541   26.111  792.927   25.928 -5.385498 36.79769 
1 1 1    5  -15    9 o  875.949   20.166  8819.83  404.948  9147.38  572.790  8492.53  572.576  890.444   28.095  857.731   29.162 32.71301 40.49392 
1 1 1    5  -15   10 o  462.738   11.440  2456.68  121.359  2272.28  171.737  2640.61  171.518  444.467   16.886  479.299   15.631 -34.83112 23.00976 
1 1 1    5  -15   11 o  656.368   15.457  4946.99  232.581  4818.87  329.120  5074.80  328.719  646.818   22.229  663.876   21.628 -17.05780 31.01452 
1 1 1    5  -15   12 o  244.690   10.431  688.110   58.377   0.0000   0.0000  688.110   58.377  ?   ?   244.690   10.431 0.000000 10.43105 
1 1 1    5  -15   13 o  188.384   9.2525  408.047   39.836   0.0000   0.0000  408.047   39.836  ?   ?   188.384   9.2525 0.000000 9.252505 
1 1 1    5  -15   14 o  848.839   19.581  8287.19  381.039  8728.03  539.128  7847.18  538.614  869.355   27.085  823.928   28.559 45.42688 39.36005 
1 1 1    5  -15   15 o  378.513   9.8083  1644.87   85.037  1615.55  120.457  1674.01  120.066  374.802   14.044  381.559   13.749 -6.756073 19.65391 
1 1 1    5  -15   16 o  1355.61   30.908 21284.77  960.530 21111.43  1358.62 21458.00  1358.17  1342.14   44.217  1353.38   43.834 -11.23914 62.26223 
1 1 1    5  -15   17 o  442.053   11.040  2243.22  111.873  2320.07  158.488  2166.91  157.938  448.978   15.421  433.828   15.908 15.14920 22.15551 
1 1 1    5  -15   18 o  209.035   6.8889  501.734   32.967  520.098   46.825  483.685   46.422  212.655   9.6301  205.039   9.9054 7.615845 13.81508 
1 1 1    5  -15   19 o  435.651   10.956  2181.32  109.329  2098.92  154.832  2263.25  154.399  426.705   15.856  443.214   15.219 -16.50879 21.97759 
1 1 1    5  -15   20 o  423.212   15.226  2065.58  147.478  2065.58  147.478   0.0000   0.0000  423.212   15.226  ?   ?  0.000000 15.22579 
1 1 1    5  -15   21 o  125.762   8.4182  182.419   24.130  182.419   24.130   0.0000   0.0000  125.762   8.4182  ?   ?  0.000000 8.418213 
1 1 1    5  -15   22 o  191.817   6.6811  422.810   29.334  420.001   41.641  425.577   41.330  190.926   9.5442  192.206   9.4085 -1.280151 13.40194 
1 1 1    5  -15   23 o  189.946   6.6614  414.701   28.962  428.645   41.115  400.967   40.802  192.864   9.3270  186.491   9.5760 6.373245 13.36759 
1 1 1    5  -15   24 o  206.209   6.8711  488.871   32.436  517.331   46.041  460.825   45.704  211.849   9.5044  199.857   10.007 11.99193 13.80143 
1 1 1    5  -15   25 o  487.935   17.192  2769.76  192.003   0.0000   0.0000  2769.76  192.003  ?   ?   487.935   17.192 0.000000 17.19200 
1 1 1    5  -15   26 f  309.443   12.214  1107.83   86.474   0.0000   0.0000  1107.83   86.474  ?   ?   309.443   12.214 0.000000 12.21399 
1 1 1    5  -15   27 o  315.490   8.7173  1146.85   62.987  1168.88   89.176  1124.93   88.979  317.700   12.267  311.605   12.481 6.095093 17.50053 
1 1 1    5  -15   28 o   30.486   10.805   9.2971   9.4528   9.2971   9.4528   0.0000   0.0000   30.486   10.805  ?   ?  0.000000 10.80489 
1 1 1    5  -15   29 o  141.294   6.1488  229.931   19.869  228.103   28.130  231.750   28.068  140.380   8.7850  141.516   8.6938 -1.136124 12.35955 
1 1 1    5  -15   30 o  209.606   9.9482  509.060   47.666   0.0000   0.0000  509.060   47.666  ?   ?   209.606   9.9482 0.000000 9.948164 
1 1 1    5  -15   31 o  175.343   6.5657  354.369   26.345  388.189   37.509  321.441   37.011  183.104   8.9632  166.421   9.7437 16.68272 13.23932 
1 1 1    5  -15   32 o  149.134   9.0085  258.031   30.655  258.031   30.655   0.0000   0.0000  149.134   9.0085  ?   ?  0.000000 9.008521 
1 1 1    5  -15   33 o  119.600   8.7789  166.304   23.902  166.304   23.902   0.0000   0.0000  119.600   8.7789  ?   ?  0.000000 8.778854 
1 1 1    5  -15   34 o  248.485   7.6640  713.923   43.605  711.939   61.456  715.935   61.881  247.058   10.878  247.734   10.923 -0.6758118 15.41528 
1 1 1    5  -15   35 o  127.232   6.3942  187.149   18.590  188.436   25.049  185.572   27.737  127.225   8.6399  126.004   9.6765 1.221519 12.97237 
1 1 1    5  -15   36 o   77.435   6.9886   69.876   12.272   68.973   15.925   71.196   19.257   76.455   9.2757   77.206   11.208 -0.7510071 14.54819 
1 1 1    5  -15   37 o  178.734   10.012  375.167   40.860   0.0000   0.0000  375.167   40.860  ?   ?   178.734   10.012 0.000000 10.01220 
1 1 1    5  -15   38 o   57.501   8.3948   39.379   10.740   42.305   15.660   36.782   14.757   58.632   12.054   54.581   12.110 4.051258 17.08665 
1 1 1    5  -15   39 o  152.080   6.7478  269.717   23.466  251.319   32.674  289.317   33.724  145.383   9.8621  156.249   9.4594 -10.86620 13.66534 
1 1 1    5  -15   40 o  130.270   9.3459  202.436   27.725  202.436   27.725   0.0000   0.0000  130.270   9.3459  ?   ?  0.000000 9.345855 
1 1 1    5  -15   41 o   44.032   9.9334   24.158   9.7875   28.265   13.297   19.302   14.459   47.062   12.219   39.890   13.397 7.172249 18.13219 
1 1 1    5  -15   42 o   21.718   9.5162  -1.2476   9.0525   15.585   13.948 -13.4977   11.899   36.700   13.113   19.995   9.5086 16.70522 16.19738 
1 1 1    5  -15   43 o   45.019   13.988   27.010   15.953   27.010   15.953   0.0000   0.0000   45.019   13.988  ?   ?  0.000000 13.98776 
1 1 1    5  -15   44 o   98.840   6.8088  116.816   15.333  104.004   21.211  130.841   22.192   90.814   10.374  102.650   9.5396 -11.83660 14.09374 
1 1 1    5  -15   45 o   55.910   9.2784   39.532   11.475   56.873   16.761   24.232   15.744   65.756   11.540   42.012   13.977 23.74424 18.12541 
1 1 1    5  -15   46 o   40.081   13.145   22.080   13.940   0.0000   0.0000   22.080   13.940  ?   ?    40.081   13.145 0.000000 13.14460 
1 1 1    5  -15   47 o   26.354   11.264   3.3795   12.064   0.0000   0.0000   3.3795   12.064  ?   ?    26.354   11.264 0.000000 11.26355 
1 1 1    5  -15   48 o   55.358   9.4762   40.269   11.594   39.807   16.744   40.695   16.069   51.296   13.897   52.429   13.339 -1.133301 19.26297 
1 1 1    5  -15   49 o   19.408   8.7716  -2.4539   8.3268  -6.6906   11.955   1.5381   11.605   21.438   9.9846   24.669   10.793 -3.231121 14.70299 
1 1 1    5  -14    0 o  1172.12   26.836 15819.60  721.090 16577.00  1018.55 15058.53  1021.01  1196.80   37.170  1140.02   39.126 56.78064 53.96670 
1 1 1    5  -14    1 o  360.906   9.5366  1494.91   78.833  1550.76  110.675  1437.39  112.316  367.381   13.162  353.630   13.881 13.75055 19.12967 
1 1 1    5  -14    2 o  484.075   16.824  2694.18  186.414  2694.18  186.414   0.0000   0.0000  484.075   16.824  ?   ?  0.000000 16.82389 
1 1 1    5  -14    3 o   94.334   5.5533  102.376   11.956   82.046   16.644  124.054   17.187   84.129   8.7580  103.760   7.2714 -19.63141 11.38312 
1 1 1    5  -14    4 o  491.014   17.096  2772.28  192.141   0.0000   0.0000  2772.28  192.141  ?   ?   491.014   17.096 0.000000 17.09580 
1 1 1    5  -14    5 o  386.677   9.9737  1716.12   88.336  1884.47  124.654  1546.29  125.201  405.001   13.445  366.712   14.924 38.28815 20.08716 
1 1 1    5  -14    6 o  981.950   22.479 11090.00  506.017 10824.09  715.428 11356.19  715.804  967.826   32.291  991.540   31.531 -23.71356 45.13195 
1 1 1    5  -14    7 o   99.214   7.9178  113.593   17.859  113.593   17.859   0.0000   0.0000   99.214   7.9178  ?   ?  0.000000 7.917795 
1 1 1    5  -14    8 o  555.200   18.907  3545.70  240.294  3545.70  240.294   0.0000   0.0000  555.200   18.907  ?   ?  0.000000 18.90721 
1 1 1    5  -14    9 o  459.547   11.363  2422.74  119.707  2489.25  169.360  2356.33  169.224  465.349   15.899  452.704   16.333 12.64505 22.79341 
1 1 1    5  -14   10 o  516.489   12.528  3060.93  148.334  2827.94  209.819  3293.72  209.732  495.790   18.493  535.251   17.115 -39.46091 25.19730 
1 1 1    5  -14   11 o  681.279   15.975  5329.54  249.503  5278.01  352.990  5380.98  352.710  676.979   22.778  683.591   22.538 -6.612427 32.04340 
1 1 1    5  -14   12 o  455.408   11.287  2379.41  117.833  2360.46  166.816  2398.29  166.466  453.093   16.086  456.727   15.923 -3.634888 22.63413 
1 1 1    5  -14   13 o  499.590   17.275  2870.74  197.553   0.0000   0.0000  2870.74  197.553  ?   ?   499.590   17.275 0.000000 17.27525 
1 1 1    5  -14   14 o  403.225   14.540  1869.24  134.185   0.0000   0.0000  1869.24  134.185  ?   ?   403.225   14.540 0.000000 14.54018 
1 1 1    5  -14   15 o  108.628   5.7542  135.673   14.278  127.549   20.279  143.658   20.107  105.114   8.4879  111.642   7.9074 -6.527985 11.60048 
1 1 1    5  -14   16 o  219.359   7.0017  552.363   35.164  602.352   49.963  503.298   49.499  228.943   9.5406  209.183   10.354 19.75952 14.07968 
1 1 1    5  -14   17 o  972.752   22.335 10904.20  498.059 10910.03  704.555 10898.37  704.167  969.884   31.731  969.365   31.730 0.5188599 44.87381 
1 1 1    5  -14   18 o  303.619   8.4396  1058.38   58.685  933.378   83.095  1182.77   82.893  284.794   12.760  320.782   11.290 -35.98834 17.03748 
1 1 1    5  -14   19 o  686.549   16.153  5423.00  254.221  5089.11  359.695  5756.24  359.350  663.239   23.695  705.807   22.237 -42.56732 32.49541 
1 1 1    5  -14   20 o   68.913   5.8453   54.858   9.1473   54.649   12.793   55.077   13.085   68.507   8.3158   68.757   8.4809 -0.2499771 11.87766 
1 1 1    5  -14   21 o  183.929   9.2995  389.472   39.084  389.472   39.084   0.0000   0.0000  183.929   9.2995  ?   ?  0.000000 9.299524 
1 1 1    5  -14   22 o  243.163   10.572  680.976   58.792  680.976   58.792   0.0000   0.0000  243.163   10.572  ?   ?  0.000000 10.57203 
1 1 1    5  -14   23 o  136.714   6.0422  214.895   18.890  234.041   26.855  196.143   26.577  142.506   8.2558  130.348   8.9482 12.15797 12.17491 
1 1 1    5  -14   24 o  211.382   6.9609  513.616   33.686  545.683   47.786  481.941   47.492  217.616   9.6024  204.417   10.167 13.19870 13.98443 
1 1 1    5  -14   25 o  210.573   9.9040  511.461   47.675  511.461   47.675   0.0000   0.0000  210.573   9.9040  ?   ?  0.000000 9.904013 
1 1 1    5  -14   26 o  226.300   10.186  591.125   52.710   0.0000   0.0000  591.125   52.710  ?   ?   226.300   10.186 0.000000 10.18642 
1 1 1    5  -14   28 o  339.840   9.1819  1331.68   71.467  1421.93  101.195  1241.86  100.946  350.262   12.623  327.043   13.493 23.21942 18.47759 
1 1 1    5  -14   29 o  181.344   9.3213  380.281   38.621   0.0000   0.0000  380.281   38.621  ?   ?   181.344   9.3213 0.000000 9.321275 
1 1 1    5  -14   30 o  297.995   8.4408  1024.62   57.604  1083.46   81.483  965.826   81.447  305.534   11.655  288.223   12.355 17.31146 16.98495 
1 1 1    5  -14   31 o  163.934   6.4394  309.679   24.153  350.743   34.342  269.486   33.976  174.127   8.6301  152.363   9.7790 21.76457 13.04249 
1 1 1    5  -14   32 o  152.727   6.3294  268.896   22.112  322.813   31.567  216.949   30.984  167.044   8.2689  136.542   9.9673 30.50165 12.95077 
1 1 1    5  -14   33 o  337.072   13.092  1328.74  100.974  1328.74  100.974   0.0000   0.0000  337.072   13.092  ?   ?  0.000000 13.09231 
1 1 1    5  -14   34 o  221.908   10.289  573.033   52.197  573.033   52.197   0.0000   0.0000  221.908   10.289  ?   ?  0.000000 10.28854 
1 1 1    5  -14   35 o  130.144   6.2210  195.643   18.506  174.717   26.044  216.986   26.302  122.361   9.3555  136.648   8.4374 -14.28663 12.59824 
1 1 1    5  -14   36 o  158.920   6.6147  292.031   24.046  343.054   34.691  244.845   33.360  171.697   8.8433  144.622   10.126 27.07536 13.44417 
1 1 1    5  -14   37 o  114.572   6.5824  152.227   17.216  147.861   23.450  157.332   25.355  112.294   9.1898  115.728   9.6448 -3.433907 13.32198 
1 1 1    5  -14   38 o  196.101   10.286  453.319   46.080   0.0000   0.0000  453.319   46.080  ?   ?   196.101   10.286 0.000000 10.28615 
1 1 1    5  -14   39 o   86.832   6.8373   88.189   13.501   83.441   18.094   94.152   20.278   83.634   9.6117   88.708   10.154 -5.073441 13.98192 
1 1 1    5  -14   40 o  164.182   6.8169  314.964   25.602  293.294   35.586  338.215   36.861  156.745   9.9549  168.607   9.5758 -11.86224 13.81288 
1 1 1    5  -14   41 o  124.317   6.5198  181.113   18.516  179.790   25.211  182.663   27.282  122.642   9.0304  123.216   9.7377 -0.5738983 13.28047 
1 1 1    5  -14   42 o   38.737   10.807   18.889   9.9588   3.8305   15.010   30.731   13.311   30.300   12.739   48.962   11.962 -18.66294 17.47503 
1 1 1    5  -14   43 o   30.111   10.397   10.449   8.7181   7.4222   12.154   13.657   12.512   29.936   11.880   34.520   12.409 -4.583584 17.17920 
1 1 1    5  -14   44 o   43.603   13.780   25.482   15.416   25.482   15.416   0.0000   0.0000   43.603   13.780  ?   ?  0.000000 13.78003 
1 1 1    5  -14   45 o   66.772   8.2527   54.913   12.364   46.446   17.878   62.674   17.117   57.995   13.672   69.573   11.105 -11.57801 17.61384 
1 1 1    5  -14   46 o   55.362   9.2375   38.869   11.311   39.839   16.514   38.011   15.524   53.354   13.495   52.430   12.984 0.9232674 18.72714 
1 1 1    5  -14   48 o   36.274   12.927   18.227   13.547   0.0000   0.0000   18.227   13.547  ?   ?    36.274   12.927 0.000000 12.92680 
1 1 1    5  -14   49 o   20.124   9.4305  -7.6037   10.937   0.0000   0.0000  -7.6037   10.937  ?   ?    20.124   9.4305 0.000000 9.430470 
1 1 1    5  -13    0 o  766.449   25.448  6771.23  446.514   0.0000   0.0000  6771.23  446.514  ?   ?   766.449   25.448 0.000000 25.44811 
1 1 1    5  -13    1 o  802.622   26.413  7429.56  485.337  7429.56  485.337   0.0000   0.0000  802.622   26.413  ?   ?  0.000000 26.41346 
1 1 1    5  -13    2 o  1037.45   23.692 12389.44  563.473 11993.01  796.057 12787.50  797.689  1017.84   34.165  1051.35   33.138 -33.51367 47.59601 
1 1 1    5  -13    3 o  593.189   14.101  4039.48  191.752  3787.46  270.515  4293.99  271.847  573.519   20.609  610.861   19.437 -37.34241 28.32892 
1 1 1    5  -13    4 o   64.692   5.5053   48.328   8.0870   41.937   11.255   55.148   11.627   59.884   8.4320   68.945   7.4760 -9.061001 11.26896 
1 1 1    5  -13    5 o  805.010   18.690  7448.33  344.917  8056.72  487.425  6838.15  488.148  835.882   25.467  769.583   27.714 66.29980 37.63826 
1 1 1    5  -13    6 o  483.258   11.848  2679.77  131.254  2662.39  185.349  2697.26  185.896  481.130   16.830  484.280   16.770 -3.149750 23.75911 
1 1 1    5  -13    7 o  201.042   6.6893  463.946   30.787  479.421   43.439  448.328   43.639  204.236   9.3023  197.466   9.6696 6.770798 13.41765 
1 1 1    5  -13    8 o  541.509   18.498  3373.36  229.290  3373.36  229.290   0.0000   0.0000  541.509   18.498  ?   ?  0.000000 18.49778 
1 1 1    5  -13    9 o  588.069   19.879  3979.44  267.612  3979.44  267.612   0.0000   0.0000  588.069   19.879  ?   ?  0.000000 19.87942 
1 1 1    5  -13   10 o  353.974   13.201  1439.90  106.936  1439.90  106.936   0.0000   0.0000  353.974   13.201  ?   ?  0.000000 13.20124 
1 1 1    5  -13   11 o  555.502   13.324  3541.30  169.681  3511.29  240.068  3571.25  239.863  552.479   18.983  557.201   18.805 -4.721436 26.72050 
1 1 1    5  -13   12 o  961.303   22.027 10627.38  485.412 10846.65  686.609 10408.28  686.343  969.129   30.945  949.174   31.586 19.95496 44.21856 
1 1 1    5  -13   13 f  538.809   12.986  3331.62  160.406  3283.89  227.006  3379.21  226.691  534.284   18.562  542.023   18.270 -7.738037 26.04502 
1 1 1    5  -13   14 o  1099.12   35.707 13992.39  898.521   0.0000   0.0000 13992.39  898.521  ?   ?   1099.12   35.707 0.000000 35.70745 
1 1 1    5  -13   15 o  194.992   9.3572  437.121   41.706   0.0000   0.0000  437.121   41.706  ?   ?   194.992   9.3572 0.000000 9.357226 
1 1 1    5  -13   16 o  279.990   7.9924  899.799   51.248  905.501   72.609  894.140   72.342  280.687   11.307  278.915   11.338 1.771271 16.01245 
1 1 1    5  -13   17 o  393.246   10.086  1775.41   90.846  1790.59  128.660  1760.32  128.293  394.609   14.246  391.247   14.328 3.361603 20.20491 
1 1 1    5  -13   18 o  657.407   15.500  4966.56  233.591  4812.17  330.490  5120.68  330.205  645.833   22.356  666.371   21.644 -20.53851 31.11700 
1 1 1    5  -13   19 o  406.028   10.352  1893.37   96.278  1878.11  136.356  1908.54  135.962  403.978   14.748  407.260   14.586 -3.281647 20.74316 
1 1 1    5  -13   20 o  291.704   8.2254  977.080   54.949  1032.54   77.892  922.131   77.529  299.638   11.360  283.086   11.974 16.55231 16.50527 
1 1 1    5  -13   21 o  361.047   9.5002  1497.64   78.563  1505.30  111.302  1490.03  110.909  361.549   13.452  359.706   13.474 1.843628 19.03954 
1 1 1    5  -13   22 o  476.335   16.743  2620.25  182.543  2620.25  182.543   0.0000   0.0000  476.335   16.743  ?   ?  0.000000 16.74284 
1 1 1    5  -13   23 o  267.071   11.117  821.722   67.913  821.722   67.913   0.0000   0.0000  267.071   11.117  ?   ?  0.000000 11.11667 
1 1 1    5  -13   24 o  526.789   12.833  3197.89  154.977  3039.77  219.280  3355.69  219.062  511.735   18.724  538.028   17.785 -26.29337 25.82416 
1 1 1    5  -13   25 o  430.151   10.894  2131.81  107.335  1966.80  151.864  2296.52  151.725  411.891   16.114  445.489   14.878 -33.59875 21.93203 
1 1 1    5  -13   26 o  172.145   9.1202  341.870   35.863  341.870   35.863   0.0000   0.0000  172.145   9.1202  ?   ?  0.000000 9.120212 
1 1 1    5  -13   27 o  345.937   13.175  1385.72  104.290   0.0000   0.0000  1385.72  104.290  ?   ?   345.937   13.175 0.000000 13.17465 
1 1 1    5  -13   28 o  220.924   10.106  563.866   51.048   0.0000   0.0000  563.866   51.048  ?   ?   220.924   10.106 0.000000 10.10621 
1 1 1    5  -13   29 o  113.852   5.9985  149.341   15.601  153.758   22.381  145.167   21.758  115.231   8.5329  111.946   8.5428 3.284492 12.07437 
1 1 1    5  -13   30 o  160.443   6.3745  296.431   23.399  335.251   33.270  258.435   32.916  170.339   8.5474  149.320   9.6677 21.01820 12.90435 
1 1 1    5  -13   31 o  157.079   6.3129  284.242   22.686  302.180   32.038  266.203   32.129  161.615   8.6792  151.555   9.2922 10.06091 12.71509 
1 1 1    5  -13   32 o  155.236   6.3385  277.739   22.509  283.859   31.915  271.682   31.751  156.523   8.9316  153.089   9.0882 3.434296 12.74237 
1 1 1    5  -13   33 o   93.777   6.1311  101.623   13.108   95.936   18.581  107.257   18.495   90.658   9.0617   96.007   8.4909 -5.348457 12.41815 
1 1 1    5  -13   34 o  369.788   14.010  1605.39  118.554  1605.39  118.554   0.0000   0.0000  369.788   14.010  ?   ?  0.000000 14.01046 
1 1 1    5  -13   35 o  249.459   11.010  726.170   62.806  726.170   62.806   0.0000   0.0000  249.459   11.010  ?   ?  0.000000 11.00965 
1 1 1    5  -13   36 o   35.720   9.8219   15.299   8.2920   26.031   13.881   9.3444   10.340   46.352   12.693   31.032   11.264 15.32070 16.96984 
1 1 1    5  -13   37 o  125.555   6.3154  182.451   18.119  200.561   25.773  164.753   25.478  131.122   8.6218  118.572   9.4513 12.55051 12.79308 
1 1 1    5  -13   38 o   70.445   7.8150   58.331   12.408   44.855   17.140   73.169   17.986   60.411   12.776   78.364   10.258 -17.95363 16.38494 
1 1 1    5  -13   39 o   77.593   10.973   72.594   18.975   0.0000   0.0000   72.594   18.975  ?   ?    77.593   10.973 0.000000 10.97323 
1 1 1    5  -13   40 o  139.253   6.6563  226.246   21.187  219.411   29.444  233.585   30.511  135.893   9.5117  140.213   9.5491 -4.320053 13.47807 
1 1 1    5  -13   41 o   92.668   6.8675  100.946   14.485  113.561   19.885   86.683   21.144   97.477   9.0004   84.079   11.252 13.39855 14.40874 
1 1 1    5  -13   42 o   96.737   7.0243  110.547   15.471   93.355   22.214  126.741   21.560   86.748   11.450  102.524   9.2735 -15.77544 14.73401 
1 1 1    5  -13   43 o   37.709   11.147   17.948   10.307   33.029   15.461   5.8856   13.827   50.114   13.256   30.341   12.444 19.77310 18.18113 
1 1 1    5  -13   44 o   30.711   10.779   10.892   9.3899   7.8317   13.988   13.403   12.669   31.277   12.631   34.201   12.460 -2.923479 17.74230 
1 1 1    5  -13   45 o   53.645   13.299   39.281   16.272   39.281   16.272   0.0000   0.0000   53.645   13.299  ?   ?  0.000000 13.29870 
1 1 1    5  -13   46 o   43.439   13.738   26.144   15.320   26.144   15.320   0.0000   0.0000   43.439   13.738  ?   ?  0.000000 13.73811 
1 1 1    5  -13   47 o   31.498   10.882   12.402   9.5505   13.745   14.210   11.295   12.898   34.077   13.035   31.946   12.367 2.131308 17.96860 
1 1 1    5  -13   48 o   24.788   10.851   0.9735   11.745   0.0000   0.0000   0.9735   11.745  ?   ?    24.788   10.851 0.000000 10.85086 
1 1 1    5  -13   49 o   22.395   10.165  -3.0068   11.325   0.0000   0.0000  -3.0068   11.325  ?   ?    22.395   10.165 0.000000 10.16461 
1 1 1    5  -12    1 o  1240.47   40.434 17916.51  1148.29   0.0000   0.0000 17916.51  1148.29  ?   ?   1240.47   40.434 0.000000 40.43398 
1 1 1    5  -12    2 o  586.196   19.974  3958.15  268.028   0.0000   0.0000  3958.15  268.028  ?   ?   586.196   19.974 0.000000 19.97437 
1 1 1    5  -12    3 o  311.909   12.256  1118.48   87.466   0.0000   0.0000  1118.48   87.466  ?   ?   311.909   12.256 0.000000 12.25625 
1 1 1    5  -12    4 o  522.280   12.692  3131.59  151.965  3294.48  214.440  2967.25  215.386  535.025   17.507  507.601   18.541 27.42407 25.50023 
1 1 1    5  -12    5 o  535.622   12.926  3293.80  158.715  3238.90  224.042  3349.10  224.874  530.373   18.455  539.362   18.213 -8.989075 25.92875 
1 1 1    5  -12    6 o  648.817   15.276  4835.98  227.210  4575.82  320.977  5097.26  321.672  629.948   22.261  665.107   21.124 -35.15924 30.68857 
1 1 1    5  -12    7 o  702.304   16.440  5667.56  264.683  5886.61  374.126  5448.05  374.511  714.561   22.869  687.231   23.808 27.32965 33.01189 
1 1 1    5  -12    8 o  856.890   19.760  8444.80  388.151  8271.90  548.781  8617.88  549.076  846.101   28.333  863.769   27.765 -17.66846 39.66936 
1 1 1    5  -12    9 o  261.866   7.6474  787.051   45.859  759.063   64.804  815.127   64.905  256.976   11.026  266.337   10.652 -9.361694 15.33088 
1 1 1    5  -12   10 o  548.034   18.693  3455.72  234.505  3455.72  234.505   0.0000   0.0000  548.034   18.693  ?   ?  0.000000 18.69313 
1 1 1    5  -12   11 f  543.259   18.555  3395.07  230.738  3395.07  230.738   0.0000   0.0000  543.259   18.555  ?   ?  0.000000 18.55458 
1 1 1    5  -12   12 o  638.020   15.052  4673.19  220.148  4677.65  311.425  4668.73  311.247  637.471   21.341  636.860   21.349 0.6102905 30.18607 
1 1 1    5  -12   13 o  742.688   17.290  6335.29  294.368  6107.57  416.388  6562.81  416.210  727.989   24.987  754.805   24.084 -26.81610 34.70472 
1 1 1    5  -12   14 o  629.010   14.872  4542.06  214.451  4416.28  303.411  4667.63  303.147  619.362   21.401  636.841   20.792 -17.47833 29.83862 
1 1 1    5  -12   15 o  401.901   10.241  1854.05   94.275  1849.21  133.469  1858.87  133.182  401.088   14.540  402.140   14.470 -1.052795 20.51340 
1 1 1    5  -12   16 o  908.777   29.716  9541.92  618.248   0.0000   0.0000  9541.92  618.248  ?   ?   908.777   29.716 0.000000 29.71600 
1 1 1    5  -12   17 f  253.123   10.667  736.414   61.756   0.0000   0.0000  736.414   61.756  ?   ?   253.123   10.667 0.000000 10.66657 
1 1 1    5  -12   18 o  238.633   7.3068  653.667   39.925  655.405   56.612  651.946   56.313  238.776   10.367  238.146   10.340 0.6302032 14.64183 
1 1 1    5  -12   19 o  234.026   7.2465  628.726   38.830  621.577   54.980  635.840   54.849  232.505   10.341  235.173   10.198 -2.667679 14.52359 
1 1 1    5  -12   20 o  289.269   8.1832  960.705   54.211  926.941   76.793  994.247   76.541  283.877   11.826  294.057   11.376 -10.17993 16.40932 
1 1 1    5  -12   21 o  222.968   7.0990  570.861   36.240  517.817   51.282  623.775   51.219  212.100   10.580  232.917   9.6132 -20.81667 14.29534 
1 1 1    5  -12   22 o  578.399   13.863  3848.91  183.814  3879.95  260.127  3817.96  259.778  579.327   19.615  574.642   19.749 4.685303 27.83495 
1 1 1    5  -12   23 o  487.890   12.003  2737.86  134.245  2786.37  190.003  2689.50  189.700  491.080   16.903  482.393   17.181 8.686401 24.10201 
1 1 1    5  -12   24 o  346.852   13.155  1387.88  104.409  1387.88  104.409   0.0000   0.0000  346.852   13.155  ?   ?  0.000000 13.15472 
1 1 1    5  -12   25 o   51.540   9.2848   31.469   10.567   31.469   10.567   0.0000   0.0000   51.540   9.2848  ?   ?  0.000000 9.284753 
1 1 1    5  -12   26 o  183.311   6.5758  386.334   27.589  392.245   39.075  380.458   38.958  184.435   9.2715  181.622   9.3888 2.813156 13.19504 
1 1 1    5  -12   27 o  395.624   10.221  1804.08   92.619  1759.64  131.014  1848.48  130.951  389.560   14.697  399.401   14.325 -9.840424 20.52345 
1 1 1    5  -12   28 o  261.715   11.042  791.604   66.102   0.0000   0.0000  791.604   66.102  ?   ?   261.715   11.042 0.000000 11.04233 
1 1 1    5  -12   29 o  460.667   16.476  2475.94  173.717   0.0000   0.0000  2475.94  173.717  ?   ?   460.667   16.476 0.000000 16.47615 
1 1 1    5  -12   30 o  310.198   8.6478  1109.66   61.435  1172.80   86.879  1046.50   86.886  318.044   11.937  300.192   12.654 17.85229 17.39597 
1 1 1    5  -12   31 o   52.629   6.6705   32.368   7.8674   32.046   11.688   32.634   10.639   51.773   10.211   52.428   9.1861 -0.6558342 13.73466 
1 1 1    5  -12   32 o  222.915   7.2212  572.862   36.853  581.787   52.000  563.857   52.237  224.023   10.152  220.484   10.364 3.538528 14.50752 
1 1 1    5  -12   33 o  313.301   8.7378  1134.57   62.696  1126.26   88.444  1142.96   88.888  310.826   12.437  313.139   12.407 -2.312988 17.56773 
1 1 1    5  -12   34 o  193.361   6.8197  431.291   30.182  425.770   42.397  436.965   42.977  191.501   9.6889  194.007   9.6939 -2.506348 13.70577 
1 1 1    5  -12   35 o  326.643   9.0369  1236.43   67.604  1272.22   95.496  1200.47   95.718  329.625   12.661  319.957   13.077 9.668182 18.20226 
1 1 1    5  -12   36 o  217.705   10.349  552.728   51.502  552.728   51.502   0.0000   0.0000  217.705   10.349  ?   ?  0.000000 10.34913 
1 1 1    5  -12   37 o  178.816   6.7999  369.891   27.824  400.312   39.568  340.134   39.133  185.292   9.3452  170.530   10.055 14.76244 13.72705 
1 1 1    5  -12   38 o   85.879   6.6541   85.801   12.998   98.445   19.371   75.445   17.530   91.400   9.3777   79.788   9.7890 11.61182 13.55606 
1 1 1    5  -12   39 o   98.241   6.8593  112.497   15.351   97.297   21.278  128.993   22.168   90.308   10.472  104.517   9.3506 -14.20962 14.03914 
1 1 1    5  -12   40 o   89.351   10.318   95.823   20.746   0.0000   0.0000   95.823   20.746  ?   ?    89.351   10.318 0.000000 10.31764 
1 1 1    5  -12   41 o   48.232   12.327   29.325   13.680   29.325   13.680   0.0000   0.0000   48.232   12.327  ?   ?  0.000000 12.32736 
1 1 1    5  -12   42 o  102.552   6.6765  123.644   15.611  117.959   21.488  129.999   22.717   98.850   9.6032  103.780   9.6595 -4.930046 13.62090 
1 1 1    5  -12   43 o   33.793   10.904   13.849   9.6143   10.945   14.461   16.151   12.871   33.877   13.100   36.776   12.636 -2.898918 18.20132 
1 1 1    5  -12   44 o   38.170   10.896   18.615   10.004   20.017   14.926   17.471   13.481   39.840   13.610   37.625   12.932 2.214375 18.77372 
1 1 1    5  -12   45 o   55.214   13.383   41.391   16.760   41.391   16.760   0.0000   0.0000   55.214   13.383  ?   ?  0.000000 13.38254 
1 1 1    5  -12   46 o   38.795   13.505   19.697   14.722   19.697   14.722   0.0000   0.0000   38.795   13.505  ?   ?  0.000000 13.50480 
1 1 1    5  -12   47 o   62.773   8.8843   49.569   12.428   57.828   17.234   40.622   17.938   65.756   11.870   53.057   14.388 12.69896 18.65238 
1 1 1    5  -12   48 o   37.042   10.771   18.541   9.6923   23.866   13.874   13.466   13.546   40.911   13.090   33.292   12.729 7.619495 18.25831 
1 1 1    5  -12   49 o   38.155   13.003   20.813   13.622   0.0000   0.0000   20.813   13.622  ?   ?    38.155   13.003 0.000000 13.00253 
1 1 1    5  -11    0 o  931.921   21.496 10004.16  459.239  9966.91  648.166 10041.71  650.768  927.369   30.530  930.843   30.538 -3.473999 43.18148 
1 1 1    5  -11    1 o  763.041   25.409  6730.63  443.848   0.0000   0.0000  6730.63  443.848  ?   ?   763.041   25.409 0.000000 25.40933 
1 1 1    5  -11    2 o  175.168   9.3001  353.057   37.212   0.0000   0.0000  353.057   37.212  ?   ?   175.168   9.3001 0.000000 9.300053 
1 1 1    5  -11    3 o  312.635   12.299  1124.12   87.972   0.0000   0.0000  1124.12   87.972  ?   ?   312.635   12.299 0.000000 12.29862 
1 1 1    5  -11    4 o  791.228   18.412  7205.75  333.970  7425.65  471.735  6984.79  472.878  801.229   25.716  776.810   26.594 24.41827 36.99370 
1 1 1    5  -11    5 o  917.904   21.168  9710.42  445.431 10029.56  629.504  9390.41  630.366  930.006   29.564  899.478   30.615 30.52759 42.55972 
1 1 1    5  -11    6 o  591.081   14.120  4014.23  191.335  4342.17  270.257  3684.69  270.920  613.828   19.229  565.108   20.949 48.71942 28.43650 
1 1 1    5  -11    7 f  564.608   13.499  3661.62  174.718  3300.29  246.811  4024.59  247.368  534.964   20.161  591.137   18.276 -56.17303 27.21185 
1 1 1    5  -11    8 o  823.125   19.040  7796.34  359.279  7714.80  507.900  7878.01  508.294  816.728   27.165  825.403   26.899 -8.675049 38.22903 
1 1 1    5  -11    9 o  431.420   10.805  2137.20  106.783  2036.48  150.880  2238.27  151.149  420.705   15.672  441.155   14.967 -20.44995 21.67068 
1 1 1    5  -11   10 o  395.772   10.107  1798.22   91.628  1795.68  129.520  1800.77  129.643  395.180   14.321  395.741   14.314 -0.5610962 20.24763 
1 1 1    5  -11   11 o  674.606   22.487  5243.63  347.270  5243.63  347.270   0.0000   0.0000  674.606   22.487  ?   ?  0.000000 22.48668 
1 1 1    5  -11   12 o  293.975   11.633  993.128   78.243  993.128   78.243   0.0000   0.0000  293.975   11.633  ?   ?  0.000000 11.63313 
1 1 1    5  -11   13 o  280.297   7.9612  901.669   51.104  917.250   72.338  886.145   72.206  282.540   11.190  277.689   11.367 4.850616 15.95085 
1 1 1    5  -11   14 o  905.150   20.803  9418.67  431.663  9400.87  610.546  9436.46  610.380  902.470   29.551  904.192   29.486 -1.722107 41.74581 
1 1 1    5  -11   15 o  916.031   29.928  9688.07  627.629  9688.07  627.629   0.0000   0.0000  916.031   29.928  ?   ?  0.000000 29.92796 
1 1 1    5  -11   16 o  851.944   19.662  8342.95  384.000  7924.56  543.145  8761.07  542.970  828.510   28.640  871.488   27.211 -42.97772 39.50564 
1 1 1    5  -11   17 o  741.023   24.519  6330.76  415.949   0.0000   0.0000  6330.76  415.949  ?   ?   741.023   24.519 0.000000 24.51931 
1 1 1    5  -11   18 o  293.850   11.648  992.449   78.310   0.0000   0.0000  992.449   78.310  ?   ?   293.850   11.648 0.000000 11.64806 
1 1 1    5  -11   19 o  385.129   9.9322  1702.90   87.617  1756.49  124.013  1649.48  123.805  390.850   13.863  378.704   14.286 12.14575 19.90657 
1 1 1    5  -11   20 o  376.796   9.7870  1630.22   84.467  1568.94  119.565  1691.27  119.345  369.283   14.150  383.483   13.597 -14.20044 19.62393 
1 1 1    5  -11   21 o  689.665   16.205  5471.21  256.206  5266.60  362.437  5675.58  362.223  674.943   23.460  700.909   22.573 -25.96631 32.55598 
1 1 1    5  -11   22 o  273.308   7.9146  857.811   49.536  895.725   70.184  820.176   69.926  279.048   10.993  266.960   11.453 12.08823 15.87469 
1 1 1    5  -11   23 o  463.734   11.512  2471.86  122.383  2371.00  173.178  2572.47  172.974  453.175   16.698  472.197   16.002 -19.02188 23.12814 
1 1 1    5  -11   24 o  415.537   15.024  1993.39  142.881  1993.39  142.881   0.0000   0.0000  415.537   15.024  ?   ?  0.000000 15.02386 
1 1 1    5  -11   25 o  337.890   12.926  1317.44   99.937  1317.44   99.937   0.0000   0.0000  337.890   12.926  ?   ?  0.000000 12.92568 
1 1 1    5  -11   26 o  343.604   13.090  1363.89  102.921  1363.89  102.921   0.0000   0.0000  343.604   13.090  ?   ?  0.000000 13.09008 
1 1 1    5  -11   27 o  231.482   10.323  618.267   54.640   0.0000   0.0000  618.267   54.640  ?   ?   231.482   10.323 0.000000 10.32253 
1 1 1    5  -11   28 o  225.266   7.1991  583.751   37.129  583.994   52.592  583.510   52.425  224.901   10.227  224.812   10.199 0.8886719E-01 14.44355 
1 1 1    5  -11   29 o  133.850   6.1005  206.215   18.670  224.532   26.636  188.526   26.176  139.434   8.3716  127.641   9.0034 11.79306 12.29411 
1 1 1    5  -11   30 o  231.096   10.375  617.766   54.824   0.0000   0.0000  617.766   54.824  ?   ?   231.096   10.375 0.000000 10.37506 
1 1 1    5  -11   31 o   92.342   6.0350   98.426   12.705  105.055   18.054   91.922   17.883   95.120   8.3646   88.847   8.9000 6.273308 12.21382 
1 1 1    5  -11   32 o  253.120   7.6850  738.810   44.542  747.473   62.838  730.062   63.145  253.857   10.823  250.826   11.009 3.030640 15.43755 
1 1 1    5  -11   33 o  149.031   6.3160  256.008   21.529  271.900   30.634  240.498   30.264  153.208   8.7585  143.976   9.2177 9.232437 12.71521 
1 1 1    5  -11   34 o   79.480   6.2737   73.152   11.338   72.029   16.840   74.084   15.335   78.331   9.5767   79.647   8.5316 -1.315338 12.82581 
1 1 1    5  -11   35 o  192.087   6.8548  425.818   30.136  441.643   42.538  409.871   42.701  195.012   9.5441  187.741   9.9572 7.271255 13.79260 
1 1 1    5  -11   36 o  141.365   6.4648  230.840   20.895  259.608   30.081  204.015   29.047  149.454   8.8189  132.238   9.6480 17.21571 13.07126 
1 1 1    5  -11   37 f  201.370   10.059  473.273   46.288  473.273   46.288   0.0000   0.0000  201.370   10.059  ?   ?  0.000000 10.05898 
1 1 1    5  -11   38 o  194.417   6.9872  437.836   31.091  472.462   44.073  403.536   43.866  201.049   9.5902  185.469   10.358 15.58018 14.11606 
1 1 1    5  -11   39 o   92.534   6.5579   99.638   13.821  120.536   20.451   82.069   18.751  101.221   8.9041   83.057   10.053 18.16440 13.42895 
1 1 1    5  -11   40 o   92.854   6.8588  100.766   14.497   85.482   19.981  117.754   21.065   84.344   10.565   99.639   9.3307 -15.29523 14.09532 
1 1 1    5  -11   41 o   29.650   11.911   5.7726   12.369   0.0000   0.0000   5.7726   12.369  ?   ?    29.650   11.911 0.000000 11.91142 
1 1 1    5  -11   42 o   68.573   7.4578   55.875   11.535   68.260   15.868   41.995   16.798   75.137   9.4186   57.307   13.076 17.82969 16.11508 
1 1 1    5  -11   43 o   35.713   10.088   15.888   8.6212   30.027   11.715  -0.8161   12.733   48.805   10.761   25.993   11.340 22.81203 15.63290 
1 1 1    5  -11   44 o   66.488   8.0632   53.506   12.039   56.362   17.284   50.815   16.779   66.399   11.787   62.807   12.092 3.591084 16.88634 
1 1 1    5  -11   45 o   66.124   12.047   56.967   17.588   56.967   17.588   0.0000   0.0000   66.124   12.047  ?   ?  0.000000 12.04669 
1 1 1    5  -11   46 o   69.946   7.8914   59.800   12.433   65.245   17.953   54.783   17.235   70.830   11.447   64.332   12.131 6.497543 16.67937 
1 1 1    5  -11   48 o   41.455   13.098   24.334   13.929   24.334   13.929   0.0000   0.0000   41.455   13.098  ?   ?  0.000000 13.09800 
1 1 1    5  -11   49 f   35.556   10.601   17.140   9.2907   14.757   13.029   19.604   13.252   33.773   12.578   37.360   12.822 -3.586887 17.96114 
1 1 1    5  -10    0 o   78.805   5.7253   71.589   10.273   71.399   14.111   71.804   14.984   78.491   7.9518   78.661   8.4411 -0.1698685 11.59667 
1 1 1    5  -10    1 o  735.869   24.625  6264.81  414.827   0.0000   0.0000  6264.81  414.827  ?   ?   735.869   24.625 0.000000 24.62519 
1 1 1    5  -10    2 o  121.025   5.8696  168.363   16.236  168.959   22.534  167.719   23.415  121.081   8.1660  120.604   8.5240 0.4770279 11.80430 
1 1 1    5  -10    3 o  224.264   10.224  578.519   52.427   0.0000   0.0000  578.519   52.427  ?   ?   224.264   10.224 0.000000 10.22448 
1 1 1    5  -10    4 o  310.262   12.214  1107.39   86.700   0.0000   0.0000  1107.39   86.700  ?   ?   310.262   12.214 0.000000 12.21350 
1 1 1    5  -10    5 o  349.514   9.2892  1402.91   74.363  1548.18  104.807  1255.63  105.527  366.904   12.479  330.231   13.971 36.67285 18.73254 
1 1 1    5  -10    6 o  418.356   10.563  2010.54  101.227  1891.96  142.787  2130.35  143.528  405.317   15.395  430.231   14.573 -24.91342 21.19900 
1 1 1    5  -10    7 o  323.338   8.7428  1200.47   64.745  1164.91   91.262  1236.50   91.868  318.210   12.535  327.884   12.244 -9.673676 17.52245 
1 1 1    5  -10    8 o  758.504   17.664  6621.17  307.145  6809.03  434.144  6432.91  434.594  767.326   24.713  745.606   25.463 21.71991 35.48370 
1 1 1    5  -10    9 o  283.327   8.0079  921.573   51.960  882.084   73.320  961.413   73.646  276.943   11.574  289.184   11.130 -12.24094 16.05727 
1 1 1    5  -10   10 f  553.913   13.295  3523.66  168.816  3566.26  238.616  3480.96  238.869  556.409   18.734  549.670   18.985 6.739014 26.67179 
1 1 1    5  -10   11 o  590.698   14.057  4007.18  190.355  3894.28  269.113  4120.23  269.294  581.372   20.223  598.102   19.667 -16.73065 28.20928 
1 1 1    5  -10   12 o  173.767   8.9313  347.251   35.459  347.251   35.459   0.0000   0.0000  173.767   8.9313  ?   ?  0.000000 8.931332 
1 1 1    5  -10   13 o  1092.60   35.511 13829.68  888.280 13829.68  888.280   0.0000   0.0000  1092.60   35.511  ?   ?  0.000000 35.51115 
1 1 1    5  -10   14 o  173.249   6.3028  344.592   24.991  299.054   35.355  390.061   35.329  161.187   9.6118  184.236   8.3867 -23.04932 12.75632 
1 1 1    5  -10   15 o  889.546   20.467  9095.88  417.362  8680.00  590.267  9511.69  590.210  867.101   29.739  908.021   28.389 -40.91986 41.11339 
1 1 1    5  -10   16 o  481.071   11.802  2655.27  130.161  2635.10  184.159  2675.42  183.992  478.708   16.807  482.374   16.664 -3.666168 23.66772 
1 1 1    5  -10   17 o  291.401   8.1734  974.558   54.546  980.774   77.207  968.364   77.072  292.144   11.551  290.284   11.605 1.860626 16.37392 
1 1 1    5  -10   18 o  479.649   16.716  2646.16  183.524   0.0000   0.0000  2646.16  183.524  ?   ?   479.649   16.716 0.000000 16.71611 
1 1 1    5  -10   19 o  385.972   14.088  1712.86  124.447   0.0000   0.0000  1712.86  124.447  ?   ?   385.972   14.088 0.000000 14.08837 
1 1 1    5  -10   20 o  420.913   10.640  2034.39  102.589  1953.58  145.169  2115.01  144.997  412.054   15.395  428.826   14.772 -16.77231 21.33577 
1 1 1    5  -10   21 o  802.896   18.638  7419.91  343.042  7137.34  485.220  7702.28  485.050  785.217   26.996  816.034   25.962 -30.81689 37.45372 
1 1 1    5  -10   22 o  493.904   12.099  2802.13  136.987  2921.79  193.852  2682.78  193.604  503.559   16.816  482.387   17.537 21.17203 24.29648 
1 1 1    5  -10   23 o  195.038   9.5196  437.794   42.435  437.794   42.435   0.0000   0.0000  195.038   9.5196  ?   ?  0.000000 9.519570 
1 1 1    5  -10   24 o  680.602   16.053  5341.57  250.471  5297.22  354.308  5385.88  354.131  675.297   22.920  681.011   22.715 -5.713562 32.26946 
1 1 1    5  -10   25 o  356.529   9.4388  1461.74   77.077  1488.32  109.086  1435.25  108.922  359.191   13.271  352.681   13.497 6.510559 18.92825 
1 1 1    5  -10   27 o  318.034   12.420  1168.39   90.377  1168.39   90.377   0.0000   0.0000  318.034   12.420  ?   ?  0.000000 12.41996 
1 1 1    5  -10   28 o  349.498   9.3349  1406.88   74.725  1352.93  105.662  1460.86  105.691  341.822   13.511  355.347   12.996 -13.52576 18.74678 
1 1 1    5  -10   29 o  293.375   8.3277  991.030   55.951  1036.63   79.166  945.519   79.088  299.434   11.555  285.833   12.097 13.60138 16.72870 
1 1 1    5  -10   30 o  313.651   12.386  1140.16   88.885   0.0000   0.0000  1140.16   88.885  ?   ?   313.651   12.386 0.000000 12.38622 
1 1 1    5  -10   31 o   56.100   9.5772   37.313   11.875   0.0000   0.0000   37.313   11.875  ?   ?    56.100   9.5772 0.000000 9.577229 
1 1 1    5  -10   32 o  403.236   10.422  1881.69   96.259  1853.13  135.889  1910.45  136.374  398.181   14.913  404.393   14.735 -6.211639 20.96498 
1 1 1    5  -10   33 o  121.092   6.1149  169.079   16.920  169.107   23.989  169.052   23.868  120.732   8.7265  120.720   8.6825 0.1255035E-01 12.31000 
1 1 1    5  -10   34 o  177.971   6.6743  365.190   27.182  410.429   38.492  320.185   38.392  188.261   8.9444  165.975   10.138 22.28584 13.52002 
1 1 1    5  -10   35 o  136.406   6.3739  214.715   19.876  227.940   28.585  202.334   27.657  140.108   8.9464  131.920   9.2030 8.187958 12.83488 
1 1 1    5  -10   36 o   42.422   8.7523   21.586   8.2291   16.066   13.572   24.795   10.348   38.315   12.980   45.327   10.205 -7.011909 16.51125 
1 1 1    5  -10   37 f  275.489   11.605  888.640   73.125  888.640   73.125   0.0000   0.0000  275.489   11.605  ?   ?  0.000000 11.60473 
1 1 1    5  -10   38 o   51.509   12.566   32.479   14.704   32.479   14.704   0.0000   0.0000   51.509   12.566  ?   ?  0.000000 12.56588 
1 1 1    5  -10   39 f   50.856   7.9493   30.751   8.9645   29.286   14.086   31.747   11.622   48.785   12.530   51.168   10.265 -2.383114 16.19810 
1 1 1    5  -10   40 o   34.217   9.3239   14.202   7.5116   13.971   12.559   14.331   9.3729   35.765   12.472   34.741   10.710 1.024010 16.43914 
1 1 1    5  -10   41 o   42.412   9.9085   22.146   9.4590   29.980   12.846   12.869   13.980   49.054   11.606   35.520   13.065 13.53443 17.47520 
1 1 1    5  -10   42 o  101.957   9.8381  125.169   22.710   0.0000   0.0000  125.169   22.710  ?   ?   101.957   9.8381 0.000000 9.838149 
1 1 1    5  -10   43 o   44.735   9.3844   24.798   9.3163   37.487   12.628   9.6409   13.801   54.873   10.419   32.806   12.767 22.06697 16.47910 
1 1 1    5  -10   44 o   59.275   11.006   44.406   14.405   44.406   14.405   0.0000   0.0000   59.275   11.006  ?   ?  0.000000 11.00565 
1 1 1    5  -10   45 o   55.818   8.8558   38.545   10.954   46.080   16.056   31.984   14.982   59.366   12.206   48.891   13.103 10.47561 17.90681 
1 1 1    5  -10   46 o  110.427   10.050  152.823   25.164   0.0000   0.0000  152.823   25.164  ?   ?   110.427   10.050 0.000000 10.05049 
1 1 1    5  -10   47 o   40.383   10.366   21.330   9.6438   3.5757   14.343   35.979   13.028   28.743   12.283   52.220   11.218 -23.47716 16.63473 
1 1 1    5  -10   48 o   23.750   10.514  -0.8122   11.316  -0.8122   11.316   0.0000   0.0000   23.750   10.514  ?   ?  0.000000 10.51359 
1 1 1    5  -10   49 o   95.516   10.039  118.851   21.654  118.851   21.654   0.0000   0.0000   95.516   10.039  ?   ?  0.000000 10.03888 
1 1 1    5  -10   50 o   29.694   10.693   10.928   9.2964   7.2325   12.214   16.017   14.332   28.480   11.689   34.873   13.149 -6.393164 17.59382 
1 1 1    5   -9    0 o  542.322   18.902  3392.27  234.637   0.0000   0.0000  3392.27  234.637  ?   ?   542.322   18.902 0.000000 18.90189 
1 1 1    5   -9    1 o  384.175   10.084  1695.34   88.733  1721.98  124.547  1667.88  126.448  386.794   14.069  380.610   14.519 6.184326 20.21744 
1 1 1    5   -9    2 o  854.878   19.833  8423.43  388.678  8411.17  548.833  8435.75  550.518  851.417   28.158  852.645   28.203 -1.227661 39.85335 
1 1 1    5   -9    3 o  501.112   12.277  2884.44  141.037  2758.61  198.801  3011.94  200.117  489.177   17.757  511.277   17.098 -22.10004 24.65062 
1 1 1    5   -9    4 o  329.442   12.728  1248.72   95.947   0.0000   0.0000  1248.72   95.947  ?   ?   329.442   12.728 0.000000 12.72836 
1 1 1    5   -9    5 f  907.434   29.899  9569.17  621.133   0.0000   0.0000  9569.17  621.133  ?   ?   907.434   29.899 0.000000 29.89948 
1 1 1    5   -9    6 o  571.627   13.716  3755.68  179.744  3934.74  253.831  3575.58  254.563  584.059   18.983  556.545   19.985 27.51434 27.56357 
1 1 1    5   -9    7 o  562.338   13.501  3634.27  174.047  3712.92  245.817  3555.20  246.463  567.355   18.926  555.071   19.399 12.28363 27.10189 
1 1 1    5   -9    8 f  519.522   12.594  3100.72  149.988  3068.89  211.819  3132.74  212.413  515.940   17.936  521.308   17.800 -5.368042 25.26956 
1 1 1    5   -9    9 o  207.510   6.7700  494.411   32.162  499.394   45.320  489.354   45.650  208.383   9.5121  206.260   9.6814 2.122299 13.57244 
1 1 1    5   -9   10 o  485.366   11.885  2705.20  132.238  2730.30  186.838  2680.01  187.187  486.888   16.764  482.351   16.955 4.537262 23.84327 
1 1 1    5   -9   11 o  610.361   14.472  4280.62  202.499  4166.19  286.230  4395.29  286.523  601.009   20.806  617.427   20.270 -16.41846 29.04799 
1 1 1    5   -9   12 o  868.491   20.025  8680.87  398.691  8635.72  563.746  8726.04  563.924  863.978   28.502  868.529   28.361 -4.550720 40.20829 
1 1 1    5   -9   13 o  741.213   24.526  6337.23  416.165  6337.23  416.165   0.0000   0.0000  741.213   24.526  ?   ?  0.000000 24.52574 
1 1 1    5   -9   14 o  507.252   17.497  2959.68  203.162  2959.68  203.162   0.0000   0.0000  507.252   17.497  ?   ?  0.000000 17.49729 
1 1 1    5   -9   15 o  560.566   13.429  3606.37  172.571  3513.74  244.068  3698.98  244.037  552.615   19.295  567.066   18.799 -14.45093 26.93881 
1 1 1    5   -9   16 o  286.557   8.0825  942.387   53.042  938.534   75.087  946.225   74.940  285.789   11.484  286.964   11.414 -1.174805 16.19192 
1 1 1    5   -9   17 o  934.957   21.464 10052.22  460.052  9591.74  650.647 10512.60  650.577  911.128   31.197  954.243   29.776 -43.11536 43.12616 
1 1 1    5   -9   18 o  318.198   8.6624  1162.07   63.129  1144.51   89.323  1179.59   89.235  315.567   12.371  320.387   12.172 -4.820007 17.35500 
1 1 1    5   -9   19 o  334.889   12.715  1289.07   97.437   0.0000   0.0000  1289.07   97.437  ?   ?   334.889   12.715 0.000000 12.71496 
1 1 1    5   -9   20 o  847.849   27.859  8308.40  540.748   0.0000   0.0000  8308.40  540.748  ?   ?   847.849   27.859 0.000000 27.85915 
1 1 1    5   -9   21 o  694.838   16.292  5550.12  259.517  5716.42  367.115  5384.00  366.911  703.831   22.783  682.897   23.472 20.93408 32.71078 
1 1 1    5   -9   22 o  339.362   9.0865  1322.45   70.626  1290.52   99.949  1354.30   99.813  334.914   13.043  343.135   12.711 -8.220795 18.21218 
1 1 1    5   -9   23 o  387.393   14.190  1728.19  125.807  1728.19  125.807   0.0000   0.0000  387.393   14.190  ?   ?  0.000000 14.19022 
1 1 1    5   -9   24 o  419.165   10.634  2020.01  102.097  2013.28  144.451  2026.72  144.322  417.823   15.106  419.229   15.041 -1.405548 21.31732 
1 1 1    5   -9   25 o  360.544   13.490  1499.21  111.299   0.0000   0.0000  1499.21  111.299  ?   ?   360.544   13.490 0.000000 13.48966 
1 1 1    5   -9   26 o  173.978   9.1468  348.826   36.352  348.826   36.352   0.0000   0.0000  173.978   9.1468  ?   ?  0.000000 9.146798 
1 1 1    5   -9   27 o  467.530   16.561  2534.77  177.219  2534.77  177.219   0.0000   0.0000  467.530   16.561  ?   ?  0.000000 16.56108 
1 1 1    5   -9   28 o  517.118   18.067  3113.63  213.855  3113.63  213.855   0.0000   0.0000  517.118   18.067  ?   ?  0.000000 18.06750 
1 1 1    5   -9   29 o  299.909   8.4410  1035.55   57.977  1066.52   81.950  1004.51   82.033  303.732   11.792  294.673   12.170 9.058807 16.94561 
1 1 1    5   -9   30 o  473.324   11.786  2588.95  127.881  2614.98  180.709  2562.85  180.994  473.499   16.674  468.653   16.874 4.846100 23.72258 
1 1 1    5   -9   31 o  300.639   8.4677  1041.94   58.301  1024.95   82.262  1059.08   82.639  297.296   12.095  302.254   11.950 -4.958099 17.00301 
1 1 1    5   -9   32 o  256.875   11.029  764.986   64.797   0.0000   0.0000  764.986   64.797  ?   ?   256.875   11.029 0.000000 11.02924 
1 1 1    5   -9   34 o   85.265   6.2563   84.095   12.144   94.571   17.598   74.570   16.779   90.104   8.6246   79.787   9.3509 10.31641 12.72100 
1 1 1    5   -9   35 o  197.720   6.9494  450.998   31.450  478.117   44.607  424.193   44.348  202.997   9.6128  191.042   10.163 11.95471 13.98887 
1 1 1    5   -9   36 o  178.319   6.7209  367.026   27.425  372.196   38.934  361.935   38.637  178.949   9.5252  176.442   9.5882 2.507004 13.51527 
1 1 1    5   -9   37 o  306.766   8.7101  1091.00   61.192  1185.28   86.347  995.878   86.730  318.236   11.857  291.038   13.032 27.19830 17.61879 
1 1 1    5   -9   38 o  239.936   7.5967  667.028   41.732  694.242   58.900  639.594   59.138  243.573   10.574  233.538   11.078 10.03479 15.31379 
1 1 1    5   -9   39 o  113.516   9.2339  151.283   23.822  151.283   23.822   0.0000   0.0000  113.516   9.2339  ?   ?  0.000000 9.233898 
1 1 1    5   -9   40 o   21.990   8.5138   3.6872   6.1130  -5.6776   10.934   7.9450   7.3729   22.143   10.025   27.405   9.5561 -5.262112 13.85006 
1 1 1    5   -9   41 o   52.940   10.149   34.249   11.868   0.0000   0.0000   34.249   11.868  ?   ?    52.940   10.149 0.000000 10.14861 
1 1 1    5   -9   42 o  119.213   6.5379  166.248   17.799  144.006   24.501  191.102   25.900  109.513   9.8651  126.741   8.9721 -17.22762 13.33481 
1 1 1    5   -9   43 o   68.613   11.229   58.548   17.052   0.0000   0.0000   58.548   17.052  ?   ?    68.613   11.229 0.000000 11.22893 
1 1 1    5   -9   44 o   50.614   8.4993   31.344   9.5125   28.572   12.883   34.667   14.105   47.096   11.923   51.864   12.088 -4.767830 16.97879 
1 1 1    5   -9   45 o  123.060   6.5588  179.360   18.436  171.704   25.279  188.059   26.947  118.427   9.3879  123.815   9.5678 -5.388374 13.40434 
1 1 1    5   -9   46 o   37.731   10.459   18.384   9.3603   5.3517   13.748   29.645   12.780   29.495   12.281   47.328   11.816 -17.83246 17.04253 
1 1 1    5   -9   47 o   38.087   10.264   18.861   9.1633   12.898   13.271   24.294   12.668   33.639   12.660   42.480   12.303 -8.841148 17.65302 
1 1 1    5   -9   48 o   56.018   9.1284   39.908   11.319   38.394   15.187   41.801   16.978   52.593   12.734   54.237   13.664 -1.644226 18.67745 
1 1 1    5   -9   49 o   32.498   12.392   12.696   12.814   12.696   12.814   0.0000   0.0000   32.498   12.392  ?   ?  0.000000 12.39161 
1 1 1    5   -9   50 o   52.775   13.398   40.697   16.236   40.697   16.236   0.0000   0.0000   52.775   13.398  ?   ?  0.000000 13.39844 
1 1 1    5   -8    0 o  463.540   11.693  2468.99  124.150  2469.68  174.794  2468.28  176.366  463.039   16.493  462.887   16.647 0.1522217 23.43426 
1 1 1    5   -8    1 o  544.038   13.283  3400.49  165.663  3484.21  233.406  3315.50  235.168  549.779   18.546  536.184   19.163 13.59448 26.66782 
1 1 1    5   -8    2 o  762.115   17.830  6684.62  311.514  6651.59  439.697  6717.90  441.404  758.252   25.331  762.034   25.303 -3.782166 35.80332 
1 1 1    5   -8    3 o  255.637   7.7172  750.304   45.174  759.868   63.360  740.417   64.424  257.062   10.776  253.719   11.103 3.342682 15.47239 
1 1 1    5   -8    4 o  1098.61   25.142 13945.03  633.203 13376.48  894.969 14514.89  896.000  1070.70   36.516  1116.14   35.061 -45.44373 50.62302 
1 1 1    5   -8    5 o  559.709   19.181  3612.21  245.750   0.0000   0.0000  3612.21  245.750  ?   ?   559.709   19.181 0.000000 19.18111 
1 1 1    5   -8    6 o  395.935   14.442  1804.31  130.867   0.0000   0.0000  1804.31  130.867  ?   ?   395.935   14.442 0.000000 14.44225 
1 1 1    5   -8    7 o  586.493   19.932  3968.99  267.595   0.0000   0.0000  3968.99  267.595  ?   ?   586.493   19.932 0.000000 19.93187 
1 1 1    5   -8    8 o  282.951   8.0207  919.266   51.973  880.415   73.232  958.695   73.774  276.639   11.573  288.731   11.167 -12.09195 16.08214 
1 1 1    5   -8    9 o  475.682   11.685  2598.81  127.417  2480.01  179.942  2718.29  180.449  463.864   16.950  485.774   16.227 -21.91077 23.46518 
1 1 1    5   -8   10 o  287.109   8.0725  946.474   53.079  909.761   74.867  983.578   75.265  281.216   11.638  292.454   11.247 -11.23877 16.18489 
1 1 1    5   -8   11 o  611.094   14.498  4292.43  203.101  4324.69  287.043  4260.08  287.414  612.197   20.482  607.565   20.666 4.632080 29.09592 
1 1 1    5   -8   12 o  240.719   7.2832  665.218   40.145  643.931   56.652  686.689   56.896  236.634   10.469  244.400   10.177 -7.765976 14.60079 
1 1 1    5   -8   13 o  651.815   15.342  4881.51  229.240  4500.01  324.065  5263.61  324.325  624.542   22.672  675.828   20.959 -51.28546 30.87566 
1 1 1    5   -8   14 o  584.799   13.934  3926.51  186.798  3933.74  264.147  3919.28  264.198  584.518   19.741  583.436   19.782 1.081787 27.94694 
1 1 1    5   -8   15 o  555.993   18.926  3556.85  240.870  3556.85  240.870   0.0000   0.0000  555.993   18.926  ?   ?  0.000000 18.92557 
1 1 1    5   -8   16 o  1207.92   39.155 16917.65  1082.80 16917.65  1082.80   0.0000   0.0000  1207.92   39.155  ?   ?  0.000000 39.15496 
1 1 1    5   -8   17 o  292.219   8.1857  979.996   54.782  983.985   77.495  976.012   77.451  292.633   11.575  291.440   11.616 1.192383 16.39827 
1 1 1    5   -8   18 o  371.460   9.6550  1583.72   82.148  1498.72  116.179  1668.71  116.169  361.068   14.063  381.078   13.318 -20.01047 19.36848 
1 1 1    5   -8   19 o  1430.66   32.496 23655.49  1065.78 24775.13  1507.29 22535.98  1507.20  1457.89   45.154  1389.21   47.396 68.68530 65.46183 
1 1 1    5   -8   20 o  330.225   12.601  1253.49   95.218   0.0000   0.0000  1253.49   95.218  ?   ?   330.225   12.601 0.000000 12.60100 
1 1 1    5   -8   21 o  445.455   15.766  2283.01  160.743   0.0000   0.0000  2283.01  160.743  ?   ?   445.455   15.766 0.000000 15.76579 
1 1 1    5   -8   22 o  209.794   9.7726  506.165   46.872  506.165   46.872   0.0000   0.0000  209.794   9.7726  ?   ?  0.000000 9.772648 
1 1 1    5   -8   23 o  161.722   6.2603  300.407   23.166  317.012   32.815  283.911   32.708  165.987   8.6536  157.021   9.1258 8.965836 12.57634 
1 1 1    5   -8   24 o  199.695   9.5845  458.946   43.749   0.0000   0.0000  458.946   43.749  ?   ?   199.695   9.5845 0.000000 9.584511 
1 1 1    5   -8   25 o  505.477   12.366  2939.53  143.292  2949.73  202.678  2929.33  202.612  505.117   17.530  503.352   17.586 1.764984 24.83044 
1 1 1    5   -8   26 o  497.672   12.221  2851.58  139.424  2788.90  197.193  2914.23  197.159  490.711   17.558  501.743   17.166 -11.03180 24.55512 
1 1 1    5   -8   27 o  228.562   7.2171  600.510   37.768  639.049   53.418  561.990   53.406  235.498   9.9169  220.732   10.585 14.76538 14.50471 
1 1 1    5   -8   28 o  354.197   13.367  1450.91  108.343  1450.91  108.343   0.0000   0.0000  354.197   13.367  ?   ?  0.000000 13.36714 
1 1 1    5   -8   29 o   76.959   8.6989   68.996   15.078   68.996   15.078   0.0000   0.0000   76.959   8.6989  ?   ?  0.000000 8.698936 
1 1 1    5   -8   30 o  251.441   7.6173  727.681   43.857  720.690   61.900  734.728   62.146  249.701   10.839  252.138   10.777 -2.436691 15.28490 
1 1 1    5   -8   31 o  393.463   10.208  1787.87   92.002  1799.05  129.922  1776.62  130.301  393.230   14.437  390.713   14.573 2.516876 20.51340 
1 1 1    5   -8   32 o  171.622   6.5152  339.180   25.587  341.370   36.124  336.976   36.246  171.781   9.2067  170.653   9.3003 1.128265 13.08660 
1 1 1    5   -8   33 o  217.675   10.178  549.087   50.647   0.0000   0.0000  549.087   50.647  ?   ?   217.675   10.178 0.000000 10.17768 
1 1 1    5   -8   34 o  128.488   8.7733  191.480   25.687   0.0000   0.0000  191.480   25.687  ?   ?   128.488   8.7733 0.000000 8.773263 
1 1 1    5   -8   35 o  379.586   10.022  1670.06   87.135  1748.35  122.928  1590.99  123.530  386.424   13.899  368.163   14.666 18.26120 20.20584 
1 1 1    5   -8   36 f  208.197   7.1091  500.406   33.880  555.326   47.976  445.771   47.852  218.709   9.5922  195.591   10.713 23.11845 14.37988 
1 1 1    5   -8   37 o  172.508   6.6826  343.679   26.377  360.809   37.428  326.776   37.180  176.152   9.3015  167.503   9.7242 8.649292 13.45651 
1 1 1    5   -8   38 o  245.633   7.6882  698.889   43.239  744.458   61.013  652.911   61.286  252.360   10.570  235.947   11.364 16.41306 15.51957 
1 1 1    5   -8   39 o  158.533   6.5288  291.001   23.677  273.274   33.561  308.568   33.408  152.714   9.6355  162.531   9.0014 -9.817230 13.18589 
1 1 1    5   -8   40 o  207.999   10.199  510.060   48.482  510.060   48.482   0.0000   0.0000  207.999   10.199  ?   ?  0.000000 10.19883 
1 1 1    5   -8   41 o   92.183   9.4571  101.161   19.702  101.161   19.702   0.0000   0.0000   92.183   9.4571  ?   ?  0.000000 9.457102 
1 1 1    5   -8   42 o  189.564   6.9910  420.376   30.328  475.592   42.743  364.388   43.041  200.078   9.3447  174.011   10.843 26.06660 14.31443 
1 1 1    5   -8   43 o   99.574   9.1644  119.085   20.685  119.085   20.685   0.0000   0.0000   99.574   9.1644  ?   ?  0.000000 9.164411 
1 1 1    5   -8   44 o   76.650   10.574   72.695   18.086   0.0000   0.0000   72.695   18.086  ?   ?    76.650   10.574 0.000000 10.57394 
1 1 1    5   -8   45 o   37.246   13.186   16.673   14.076   0.0000   0.0000   16.673   14.076  ?   ?    37.246   13.186 0.000000 13.18646 
1 1 1    5   -8   46 o   75.233   7.2107   68.115   12.284   80.392   16.229   51.644   18.798   80.820   8.9067   61.767   13.640 19.05344 16.29079 
1 1 1    5   -8   47 o   26.155   10.139   6.3274   8.6786   8.4574   11.541   3.5561   13.165   29.749   11.647   27.968   11.853 1.780621 16.61763 
1 1 1    5   -8   48 o   44.323   11.092   26.245   11.242   37.797   14.815   10.564   17.262   52.495   12.492   33.764   13.881 18.73015 18.67500 
1 1 1    5   -8   49 o   25.684   10.447   5.2445   9.6481  -1.6138   13.528   12.343   13.764   25.242   11.313   32.724   12.746 -7.482521 17.04230 
1 1 1    5   -8   50 o   21.173   9.7031  -4.5633   10.644  -4.5633   10.644   0.0000   0.0000   21.173   9.7031  ?   ?  0.000000 9.703082 
1 1 1    5   -7    0 o  439.948   15.931  2227.94  160.404  2227.94  160.404   0.0000   0.0000  439.948   15.931  ?   ?  0.000000 15.93062 
1 1 1    5   -7    1 f  290.463   8.4609  968.625   56.279  982.386   79.030  954.466   80.163  292.297   11.819  288.079   12.166 4.217865 16.96127 
1 1 1    5   -7    2 o  273.540   8.1055  858.996   50.771  838.158   71.169  880.591   72.451  269.980   11.526  276.748   11.445 -6.767792 16.24242 
1 1 1    5   -7    3 o  595.493   14.268  4073.24  194.781  3966.88  274.823  4180.59  276.105  586.662   20.466  602.346   20.023 -15.68433 28.63185 
1 1 1    5   -7    4 o  341.197   9.1877  1336.52   71.798  1259.36  101.034  1415.24  102.050  330.892   13.347  350.858   12.709 -19.96545 18.42949 
1 1 1    5   -7    5 o  648.317   15.341  4829.92  228.000  4827.33  322.025  4832.53  322.859  646.963   21.743  647.303   21.788 -0.3403931 30.78169 
1 1 1    5   -7    6 o  295.149   8.3026  1000.07   56.120  1021.14   79.019  978.628   79.718  298.025   11.588  291.718   11.946 6.307007 16.64276 
1 1 1    5   -7    7 o  328.399   12.614  1240.36   94.784   0.0000   0.0000  1240.36   94.784  ?   ?   328.399   12.614 0.000000 12.61365 
1 1 1    5   -7    8 o   99.868   7.9518  115.141   18.055   0.0000   0.0000  115.141   18.055  ?   ?    99.868   7.9518 0.000000 7.951847 
1 1 1    5   -7    9 o  256.758   7.5620  756.904   44.462  700.680   62.603  814.128   63.157  246.782   11.094  266.106   10.373 -19.32416 15.18813 
1 1 1    5   -7   10 o  268.955   7.7557  830.572   47.769  765.320   67.325  896.725   67.788  257.896   11.416  279.268   10.608 -21.37207 15.58360 
1 1 1    5   -7   11 o   70.933   5.3390   58.022   8.6180   50.814   12.095   65.455   12.282   66.050   8.1615   75.195   7.2135 -9.145500 10.89241 
1 1 1    5   -7   12 o  148.591   5.9663  253.607   20.282  258.217   28.564  248.919   28.804  149.790   8.3514  147.043   8.5823 2.747101 11.97509 
1 1 1    5   -7   13 o  568.590   13.591  3713.70  177.158  3554.44  250.353  3873.44  250.725  555.260   19.699  579.803   18.889 -24.54248 27.29155 
1 1 1    5   -7   14 o  865.889   19.964  8627.43  396.288  8540.20  560.353  8714.72  560.518  859.315   28.485  868.136   28.202 -8.821045 40.08395 
1 1 1    5   -7   15 o  903.550   20.780  9390.78  430.430  9732.00  608.682  9049.48  608.757  917.854   28.964  884.786   30.056 33.06860 41.74104 
1 1 1    5   -7   16 o  785.588   25.869  7115.29  465.252  7115.29  465.252   0.0000   0.0000  785.588   25.869  ?   ?  0.000000 25.86940 
1 1 1    5   -7   17 o  386.755   14.087  1719.09  124.693  1719.09  124.693   0.0000   0.0000  386.755   14.087  ?   ?  0.000000 14.08741 
1 1 1    5   -7   18 o  492.723   12.038  2785.57  135.978  2705.52  192.276  2865.66  192.327  485.023   17.321  499.234   16.829 -14.21164 24.14991 
1 1 1    5   -7   19 o  813.447   18.820  7604.66  350.951  7279.07  496.294  7930.32  496.346  794.221   27.299  829.256   26.142 -35.03485 37.79728 
1 1 1    5   -7   20 o  1145.31   26.120 15120.47  685.788 14894.18  969.830 15346.77  969.872  1132.78   37.398  1150.09   36.834 -17.31421 52.49115 
1 1 1    5   -7   22 o  562.868   19.191  3650.64  247.266   0.0000   0.0000  3650.64  247.266  ?   ?   562.868   19.191 0.000000 19.19081 
1 1 1    5   -7   23 o  151.607   8.7082  264.594   30.138   0.0000   0.0000  264.594   30.138  ?   ?   151.607   8.7082 0.000000 8.708236 
1 1 1    5   -7   24 o  716.803   16.804  5918.51  276.132  5838.60  390.524  5998.41  390.496  709.728   24.037  719.495   23.707 -9.766663 33.76130 
1 1 1    5   -7   25 o  456.996   11.375  2400.78  119.173  2403.76  168.547  2397.81  168.524  456.331   16.137  455.761   16.155 0.5698547 22.83415 
1 1 1    5   -7   26 o  318.592   8.7341  1166.78   63.730  1136.89   90.122  1196.67   90.133  314.001   12.545  322.211   12.224 -8.210083 17.51628 
1 1 1    5   -7   27 o  217.491   7.0427  543.671   35.068  528.616   49.551  558.777   49.636  214.142   10.122  220.211   9.8573 -6.069061 14.12906 
1 1 1    5   -7   28 o  122.738   5.9323  173.320   16.642  176.669   23.335  169.853   23.742  123.705   8.2761  121.249   8.5973 2.455826 11.93348 
1 1 1    5   -7   29 o  315.026   12.349  1147.42   89.009  1147.42   89.009   0.0000   0.0000  315.026   12.349  ?   ?  0.000000 12.34891 
1 1 1    5   -7   30 o   87.258   8.6492   88.472   17.074   88.472   17.074   0.0000   0.0000   87.258   8.6492  ?   ?  0.000000 8.649212 
1 1 1    5   -7   31 f  108.464   8.5636  136.301   21.121  136.301   21.121   0.0000   0.0000  108.464   8.5636  ?   ?  0.000000 8.563566 
1 1 1    5   -7   32 o  342.584   9.2359  1354.56   72.468  1276.03  102.262  1433.77  102.710  331.203   13.497  351.374   12.772 -20.17081 18.58215 
1 1 1    5   -7   33 o  383.000   10.031  1696.53   87.998  1726.85  124.130  1665.90  124.769  384.743   14.098  377.722   14.436 7.020477 20.17736 
1 1 1    5   -7   34 f  333.527   13.019  1296.88   99.348   0.0000   0.0000  1296.88   99.348  ?   ?   333.527   13.019 0.000000 13.01863 
1 1 1    5   -7   35 o   71.152   9.0280   59.418   14.395   0.0000   0.0000   59.418   14.395  ?   ?    71.152   9.0280 0.000000 9.027982 
1 1 1    5   -7   36 o  127.057   6.3438  186.353   18.419  196.646   26.284  176.421   25.819  130.100   8.8657  123.128   9.2141 6.972153 12.78676 
1 1 1    5   -7   37 o  277.720   8.1880  892.624   52.073  946.025   73.436  838.621   73.849  284.701   11.274  267.676   12.066 17.02454 16.51322 
1 1 1    5   -7   38 o  182.729   6.8042  385.995   28.453  410.948   40.275  361.132   40.202  187.843   9.3824  175.865   10.013 11.97832 13.72197 
1 1 1    5   -7   39 o  245.649   7.6894  700.102   43.249  720.413   60.929  679.475   61.400  247.776   10.752  240.399   11.172 7.377808 15.50556 
1 1 1    5   -7   40 o  132.239   6.4860  202.948   19.602  210.752   28.127  195.578   27.334  133.933   9.2171  128.968   9.3078 4.965088 13.09925 
1 1 1    5   -7   41 o  199.219   10.133  470.436   46.124  470.436   46.124   0.0000   0.0000  199.219   10.133  ?   ?  0.000000 10.13267 
1 1 1    5   -7   42 o   74.177   9.9819   66.467   16.543   66.467   16.543   0.0000   0.0000   74.177   9.9819  ?   ?  0.000000 9.981859 
1 1 1    5   -7   43 o   70.544   6.7176   58.716   10.733   68.267   15.778   50.491   14.642   75.167   9.3586   64.132   10.308 11.03463 13.92285 
1 1 1    5   -7   44 o   56.374   12.758   41.000   16.102   0.0000   0.0000   41.000   16.102  ?   ?    56.374   12.758 0.000000 12.75830 
1 1 1    5   -7   45 o   23.591   10.584  -3.7016   11.871   0.0000   0.0000  -3.7016   11.871  ?   ?    23.591   10.584 0.000000 10.58356 
1 1 1    5   -7   46 o   22.934   10.365  -4.2487   11.626   0.0000   0.0000  -4.2487   11.626  ?   ?    22.934   10.365 0.000000 10.36488 
1 1 1    5   -7   47 o   79.976   7.2434   77.173   13.136   63.513   16.587  100.155   21.515   70.550   10.582   88.650   10.810 -18.09982 15.12706 
1 1 1    5   -7   48 o   75.309   8.1528   69.924   13.851   71.694   18.538   67.689   20.839   74.025   11.280   70.131   13.451 3.894173 17.55508 
1 1 1    5   -7   49 o   56.338   8.9235   40.435   11.141   36.171   15.803   44.648   15.710   50.158   13.463   56.756   12.420 -6.598381 18.31711 
1 1 1    5   -7   50 o   15.486   7.3479  -7.4081   7.0263 -12.6856   10.086  -2.4319   9.7938   17.599   8.4715   21.266   9.5708 -3.666895 12.78149 
1 1 1    5   -6    0 o  383.979   14.474  1695.83  127.177  1695.83  127.177   0.0000   0.0000  383.979   14.474  ?   ?  0.000000 14.47367 
1 1 1    5   -6    1 o  949.307   31.213 10433.69  678.342 10433.69  678.342   0.0000   0.0000  949.307   31.213  ?   ?  0.000000 31.21289 
1 1 1    5   -6    2 o  634.477   21.491  4638.64  312.141  4638.64  312.141   0.0000   0.0000  634.477   21.491  ?   ?  0.000000 21.49131 
1 1 1    5   -6    3 o  222.628   7.2996  568.987   37.204  589.436   52.118  547.739   53.126  226.444   10.065  218.232   10.651 8.212067 14.65447 
1 1 1    5   -6    4 o  367.004   9.7403  1546.27   81.876  1642.41  115.325  1448.56  116.261  378.000   13.329  354.882   14.320 23.11823 19.56370 
1 1 1    5   -6    5 o  573.166   13.785  3772.16  181.125  3793.96  255.671  3750.19  256.630  573.997   19.458  570.647   19.647 3.350342 27.65162 
1 1 1    5   -6    6 o   71.782   5.4818   59.422   8.9524   73.565   12.544   44.743   12.780   79.794   6.9263   61.763   9.3155 18.03110 11.60827 
1 1 1    5   -6    7 o  794.156   18.472  7254.56  336.291  7610.47  475.201  6897.49  475.975  811.702   25.570  772.381   26.923 39.32123 37.12993 
1 1 1    5   -6    8 o  486.758   16.989  2727.95  189.285   0.0000   0.0000  2727.95  189.285  ?   ?   486.758   16.989 0.000000 16.98910 
1 1 1    5   -6    9 o  457.126   16.125  2406.13  168.715   0.0000   0.0000  2406.13  168.715  ?   ?   457.126   16.125 0.000000 16.12493 
1 1 1    5   -6   10 o  656.703   15.485  4959.81  233.116  5056.62  329.354  4862.61  329.998  661.656   21.743  648.714   22.223 12.94238 31.09049 
1 1 1    5   -6   11 o  810.045   18.793  7560.85  348.976  7708.26  493.242  7413.09  493.811  815.405   26.422  799.430   26.984 15.97504 37.76554 
1 1 1    5   -6   12 o  886.328   20.449  9058.49  415.492  9047.42  587.328  9069.57  587.860  882.646   29.066  883.731   29.057 -1.084656 41.09904 
1 1 1    5   -6   13 o  577.096   13.780  3826.77  182.301  3825.91  257.585  3827.63  258.040  575.992   19.536  576.116   19.566 -0.1242676 27.64951 
1 1 1    5   -6   14 o  890.731   20.519  9136.21  418.984  9126.00  592.352  9146.44  592.714  887.692   29.148  888.690   29.133 -0.9990234 41.21074 
1 1 1    5   -6   15 o  575.045   13.731  3796.76  181.005  3804.95  255.884  3788.56  256.074  574.849   19.445  573.600   19.502 1.248596 27.54031 
1 1 1    5   -6   16 o  1298.99   29.540 19469.79  879.660 20620.69  1243.97 18318.68  1244.09  1332.26   40.779  1254.54   43.323 77.72278 59.49623 
1 1 1    5   -6   17 o  325.955   12.443  1220.89   92.807  1220.89   92.807   0.0000   0.0000  325.955   12.443  ?   ?  0.000000 12.44291 
1 1 1    5   -6   18 o  882.760   28.879  8992.22  583.639  8992.22  583.639   0.0000   0.0000  882.760   28.879  ?   ?  0.000000 28.87934 
1 1 1    5   -6   19 o  862.824   19.889  8557.63  393.401  8558.66  556.314  8556.60  556.391  861.181   28.217  861.075   28.225 0.1054688 39.91033 
1 1 1    5   -6   20 o  462.709   16.234  2462.20  171.934  2462.20  171.934   0.0000   0.0000  462.709   16.234  ?   ?  0.000000 16.23406 
1 1 1    5   -6   21 o  350.393   9.2674  1409.34   74.376  1286.69  105.120  1532.29  105.246  334.482   13.738  365.150   12.592 -30.66766 18.63591 
1 1 1    5   -6   22 o  368.560   9.6236  1559.57   81.240  1512.54  114.867  1606.63  114.915  362.633   13.843  373.794   13.432 -11.16101 19.28870 
1 1 1    5   -6   23 o   73.179   8.2728   62.218   13.635   0.0000   0.0000   62.218   13.635  ?   ?    73.179   8.2728 0.000000 8.272816 
1 1 1    5   -6   24 o  353.475   13.268  1438.23  107.320   0.0000   0.0000  1438.23  107.320  ?   ?   353.475   13.268 0.000000 13.26766 
1 1 1    5   -6   25 o  150.960   6.1438  261.851   21.217  255.447   29.982  268.277   30.030  148.903   8.8228  152.627   8.6178 -3.723816 12.33322 
1 1 1    5   -6   26 o  254.449   7.6166  743.911   44.378  760.608   62.753  727.207   62.767  256.994   10.675  251.250   10.924 5.744232 15.27339 
1 1 1    5   -6   27 o  351.780   9.3544  1423.45   75.370  1353.73  106.480  1493.45  106.700  342.376   13.593  359.757   12.959 -17.38080 18.78065 
1 1 1    5   -6   28 o  227.533   7.2049  595.194   37.534  546.539   52.894  644.544   53.270  217.631   10.634  236.488   9.8475 -18.85736 14.49338 
1 1 1    5   -6   29 o  283.878   8.1489  927.242   52.976  917.611   74.824  936.921   75.015  281.846   11.605  284.819   11.513 -2.972504 16.34704 
1 1 1    5   -6   30 o  146.778   8.8100  248.816   29.507  248.816   29.507   0.0000   0.0000  146.778   8.8100  ?   ?  0.000000 8.809953 
1 1 1    5   -6   31 o  133.232   8.7887  205.289   26.693  205.289   26.693   0.0000   0.0000  133.232   8.7887  ?   ?  0.000000 8.788667 
1 1 1    5   -6   32 o  238.025   7.4128  652.538   40.399  612.830   56.897  692.912   57.372  230.032   10.820  244.758   10.248 -14.72519 14.90251 
1 1 1    5   -6   33 o  362.336   9.6217  1517.10   79.850  1501.25  112.565  1533.15  113.289  358.951   13.705  362.775   13.647 -3.823700 19.34035 
1 1 1    5   -6   34 o  424.078   10.865  2084.62  105.537  2122.21  148.916  2046.69  149.591  425.577   15.289  417.709   15.649 7.867340 21.87809 
1 1 1    5   -6   35 o  150.782   9.0432  263.611   31.115   0.0000   0.0000  263.611   31.115  ?   ?   150.782   9.0432 0.000000 9.043223 
1 1 1    5   -6   36 o  173.469   9.4741  349.373   37.532   0.0000   0.0000  349.373   37.532  ?   ?   173.469   9.4741 0.000000 9.474110 
1 1 1    5   -6   37 o   95.827   6.3462  106.255   13.863  110.598   20.286  102.451   18.988   97.280   9.2061   93.647   8.9535 3.633034 12.84203 
1 1 1    5   -6   38 f  240.878   7.6204  671.473   42.027  706.093   59.404  636.781   59.466  245.946   10.561  233.297   11.151 12.64896 15.35828 
1 1 1    5   -6   39 o   49.253   7.8389   28.788   8.5544   28.719   13.422   28.836   11.101   48.478   12.113   48.813   10.247 -0.3354378 15.86608 
1 1 1    5   -6   40 o  116.037   6.3622  156.235   16.859  182.687   24.000  130.466   23.688  124.952   8.4278  105.050   9.9552 19.90175 13.04356 
1 1 1    5   -6   41 o   98.537   6.2973  113.047   14.151  118.150   20.330  108.252   19.708   99.967   8.9663   95.611   9.1014 4.355782 12.77614 
1 1 1    5   -6   42 o   93.037   9.2315  103.199   19.430  103.199   19.430   0.0000   0.0000   93.037   9.2315  ?   ?  0.000000 9.231505 
1 1 1    5   -6   43 o   87.253   9.3040   91.517   18.323   91.517   18.323   0.0000   0.0000   87.253   9.3040  ?   ?  0.000000 9.304019 
1 1 1    5   -6   44 o   72.182   6.8009   61.692   11.121   55.288   16.437   67.099   15.103   66.543   11.171   74.435   9.0355 -7.892403 14.36739 
1 1 1    5   -6   45 o   28.981   10.294   9.2819   8.5834   14.506   11.397   2.4346   13.048   34.802   11.892   27.761   11.784 7.040834 16.74200 
1 1 1    5   -6   46 o   27.401   11.526   3.3573   12.296   0.0000   0.0000   3.3573   12.296  ?   ?    27.401   11.526 0.000000 11.52559 
1 1 1    5   -6   47 o   85.443   11.072   93.359   21.178   0.0000   0.0000   93.359   21.178  ?   ?    85.443   11.072 0.000000 11.07233 
1 1 1    5   -6   48 o   42.821   9.8412   23.748   9.4578   17.163   12.713   31.910   14.154   36.456   12.557   48.277   12.642 -11.82104 17.81822 
1 1 1    5   -6   49 o   51.816   9.2557   34.493   10.591   28.663   15.181   40.021   14.782   44.687   13.602   53.868   12.248 -9.181637 18.30434 
1 1 1    5   -6   50 o   40.289   10.344   21.797   9.6023   14.529   13.892   28.445   13.288   34.091   12.925   44.825   12.475 -10.73375 17.96341 
1 1 1    5   -5    0 o  1324.43   43.217 20447.16  1310.40 20447.16  1310.40   0.0000   0.0000  1324.43   43.217  ?   ?  0.000000 43.21750 
1 1 1    5   -5    1 o  428.833   15.681  2114.93  153.893  2114.93  153.893   0.0000   0.0000  428.833   15.681  ?   ?  0.000000 15.68067 
1 1 1    5   -5    2 o  773.889   25.753  6908.80  456.240  6908.80  456.240   0.0000   0.0000  773.889   25.753  ?   ?  0.000000 25.75260 
1 1 1    5   -5    3 o  269.850   11.425  837.029   70.518  837.029   70.518   0.0000   0.0000  269.850   11.425  ?   ?  0.000000 11.42521 
1 1 1    5   -5    4 o  325.009   9.0084  1212.48   67.054  1252.11   94.389  1172.11   95.274  330.069   12.497  319.295   13.044 10.77420 18.06408 
1 1 1    5   -5    5 o  828.267   19.215  7887.23  364.839  7819.05  515.481  7955.67  516.442  822.955   27.362  830.162   27.173 -7.207275 38.56234 
1 1 1    5   -5    6 o  649.859   15.372  4850.47  229.011  4750.29  323.420  4951.21  324.322  642.061   22.006  655.576   21.610 -13.51471 30.84195 
1 1 1    5   -5    7 o  558.061   13.439  3575.58  171.930  3573.99  242.802  3577.19  243.490  557.155   19.038  557.398   19.083 -0.2434082 26.95578 
1 1 1    5   -5    8 o  159.566   6.1815  292.393   22.569  285.938   31.695  299.032   32.145  157.637   8.8057  161.223   8.7298 -3.585114 12.39959 
1 1 1    5   -5    9 o  940.689   30.845 10260.86  664.267   0.0000   0.0000 10260.86  664.267  ?   ?   940.689   30.845 0.000000 30.84501 
1 1 1    5   -5   10 o  295.497   11.740  1004.21   79.368   0.0000   0.0000  1004.21   79.368  ?   ?   295.497   11.740 0.000000 11.73970 
1 1 1    5   -5   11 o  384.757   9.9066  1700.33   87.307  1708.25  123.146  1692.32  123.798  385.264   13.966  383.446   14.108 1.817871 19.85145 
1 1 1    5   -5   12 f  198.337   6.6269  451.692   30.089  446.250   42.332  457.249   42.775  196.960   9.4026  199.380   9.3849 -2.419220 13.28477 
1 1 1    5   -5   13 o  300.031   8.2977  1033.60   57.017  992.189   80.364  1075.57   80.908  293.676   11.962  305.822   11.561 -12.14651 16.63594 
1 1 1    5   -5   14 o  838.966   19.392  8104.91  372.958  8029.75  527.180  8180.22  527.704  832.655   27.657  840.501   27.424 -7.846313 38.94835 
1 1 1    5   -5   15 o  148.706   5.9754  253.967   20.329  230.011   28.617  278.369   28.882  141.324   8.8780  155.576   8.1264 -14.25201 12.03565 
1 1 1    5   -5   16 o  164.994   6.1855  312.573   23.355  316.281   32.933  308.821   33.125  165.834   8.6931  163.851   8.8516 1.982971 12.40646 
1 1 1    5   -5   17 o  428.732   10.761  2109.93  105.681  2150.94  149.360  2068.81  149.551  432.582   15.085  424.207   15.404 8.375122 21.55982 
1 1 1    5   -5   19 o  808.870   26.593  7544.68  492.433  7544.68  492.433   0.0000   0.0000  808.870   26.593  ?   ?  0.000000 26.59257 
1 1 1    5   -5   20 o  374.008   9.7059  1605.60   83.148  1539.72  117.504  1671.67  117.673  365.967   14.032  381.389   13.480 -15.42270 19.45783 
1 1 1    5   -5   21 o  541.974   13.062  3371.79  162.293  3354.45  229.441  3389.16  229.592  539.861   18.567  542.660   18.483 -2.798645 26.19802 
1 1 1    5   -5   22 o   98.164   8.1182  111.279   18.106   0.0000   0.0000  111.279   18.106  ?   ?    98.164   8.1182 0.000000 8.118202 
1 1 1    5   -5   23 o  501.743   12.255  2890.78  140.957  2980.48  199.320  2801.03  199.367  508.749   17.115  493.103   17.665 15.64609 24.59610 
1 1 1    5   -5   24 o  747.086   24.844  6464.23  424.898   0.0000   0.0000  6464.23  424.898  ?   ?   747.086   24.844 0.000000 24.84390 
1 1 1    5   -5   26 o  678.466   16.015  5310.16  249.093  5196.73  352.202  5423.68  352.339  668.532   23.015  683.193   22.527 -14.66101 32.20552 
1 1 1    5   -5   27 o  564.023   13.597  3667.25  175.812  3457.25  248.493  3877.74  248.779  545.518   19.904  578.194   18.794 -32.67627 27.37467 
1 1 1    5   -5   28 o  460.659   11.478  2444.28  121.212  2378.70  171.247  2510.11  171.591  452.966   16.519  465.454   16.105 -12.48877 23.07092 
1 1 1    5   -5   29 o  350.273   9.3456  1412.70   74.976  1390.00  105.886  1435.52  106.179  346.630   13.350  352.312   13.170 -5.681915 18.75281 
1 1 1    5   -5   30 o  109.921   5.9456  139.143   14.926  138.735   21.161  139.547   21.058  109.492   8.4968  109.822   8.4288 -0.3301849 11.96830 
1 1 1    5   -5   31 o  146.757   6.2225  247.872   20.887  249.890   29.378  245.808   29.703  147.066   8.7534  145.832   8.9276 1.233582 12.50291 
1 1 1    5   -5   32 o  416.307   15.167  2020.34  144.502  2020.34  144.502   0.0000   0.0000  416.307   15.167  ?   ?  0.000000 15.16654 
1 1 1    5   -5   33 f  123.988   6.0511  177.131   17.147  158.111   24.175  196.390   24.326  116.722   9.1068  130.301   8.1851 -13.57948 12.24455 
1 1 1    5   -5   34 o   65.380   6.6340   49.685   9.8055   48.220   14.859   50.815   13.051   63.732   10.538   65.773   8.8821 -2.041149 13.78203 
1 1 1    5   -5   35 o   98.434   6.2887  111.932   14.117  123.498   20.338  101.181   19.609  103.068   8.6887   93.113   9.3112 9.954414 12.73542 
1 1 1    5   -5   36 o  328.961   12.966  1264.90   97.587   0.0000   0.0000  1264.90   97.587  ?   ?   328.961   12.966 0.000000 12.96588 
1 1 1    5   -5   37 o  478.138   17.403  2723.33  190.439   0.0000   0.0000  2723.33  190.439  ?   ?   478.138   17.403 0.000000 17.40320 
1 1 1    5   -5   38 o  117.522   6.3113  159.668   16.941  159.565   24.132  159.768   23.788  116.958   9.0714  117.063   8.9317 -0.1057968 12.73051 
1 1 1    5   -5   39 o   70.575   6.8462   58.090   10.937   57.919   16.896   58.214   14.350   69.562   10.958   70.186   9.1350 -0.6241150 14.26598 
1 1 1    5   -5   40 o  193.184   6.9470  432.938   30.716  460.107   43.216  405.202   43.665  198.125   9.5430  185.557   10.305 12.56740 14.04526 
1 1 1    5   -5   41 o   53.222   11.360   34.850   13.438   34.850   13.438   0.0000   0.0000   53.222   11.360  ?   ?  0.000000 11.35966 
1 1 1    5   -5   42 o  136.159   6.3977  216.034   19.914  231.239   28.052  200.586   28.274  139.880   8.7924  129.883   9.5631 9.997055 12.99071 
1 1 1    5   -5   44 o   88.103   9.5797   94.135   19.037   94.135   19.037   0.0000   0.0000   88.103   9.5797  ?   ?  0.000000 9.579708 
1 1 1    5   -5   45 o   12.200   5.8157  -5.7282   4.5048  -0.6941   8.6401  -7.6076   5.2791   21.505   9.3622   12.780   6.1461 8.724502 11.19933 
1 1 1    5   -5   46 o  123.645   6.5274  181.219   18.436  156.987   24.462  213.081   28.051  112.965   9.5351  131.882   9.3385 -18.91675 13.34636 
1 1 1    5   -5   47 o   34.334   12.594   13.739   12.977   0.0000   0.0000   13.739   12.977  ?   ?    34.334   12.594 0.000000 12.59445 
1 1 1    5   -5   48 o   54.563   13.138   40.919   16.236   0.0000   0.0000   40.919   16.236  ?   ?    54.563   13.138 0.000000 13.13803 
1 1 1    5   -5   49 o   70.380   12.289   67.304   19.107   0.0000   0.0000   67.304   19.107  ?   ?    70.380   12.289 0.000000 12.28928 
1 1 1    5   -5   50 o   41.072   12.867   23.897   13.469   0.0000   0.0000   23.897   13.469  ?   ?    41.072   12.867 0.000000 12.86674 
1 1 1    5   -4    0 o  443.957   11.450  2262.99  116.434  2287.34  164.396  2238.48  164.929  445.975   16.106  441.159   16.336 4.816071 22.94092 
1 1 1    5   -4    1 o  1107.83   25.431 14136.12  645.855 14727.39  913.251 13544.52  913.503  1127.67   35.371  1080.89   36.920 46.77979 51.12947 
1 1 1    5   -4    2 o  1119.03   36.529 14509.95  935.814 14509.95  935.814   0.0000   0.0000  1119.03   36.529  ?   ?  0.000000 36.52859 
1 1 1    5   -4    3 o  1106.50   36.105 14182.99  914.618 14182.99  914.618   0.0000   0.0000  1106.50   36.105  ?   ?  0.000000 36.10544 
1 1 1    5   -4    4 o  1462.85   47.562 24965.68  1592.89 24965.68  1592.89   0.0000   0.0000  1462.85   47.562  ?   ?  0.000000 47.56234 
1 1 1    5   -4    5 f  496.654   12.244  2830.55  139.402  2554.29  196.660  3109.55  197.633  471.118   18.244  520.045   16.599 -48.92706 24.66467 
1 1 1    5   -4    6 o  720.189   16.898  5958.52  278.989  5998.30  394.114  5918.56  394.988  721.396   23.864  716.544   24.080 4.852234 33.90217 
1 1 1    5   -4    7 o  174.005   6.4488  347.645   25.679  343.040   36.085  352.371   36.551  172.695   9.1476  175.035   9.1409 -2.339874 12.93189 
1 1 1    5   -4    8 o  592.082   14.155  4025.45  192.128  4141.86  271.363  3908.44  272.058  599.750   19.764  582.497   20.405 17.25269 28.40748 
1 1 1    5   -4    9 o  1189.21   27.138 16329.54  739.851 16254.85  1045.87 16404.36  1046.74  1181.45   38.668  1186.95   38.520 -5.497437 54.58001 
1 1 1    5   -4   10 o  599.452   14.276  4128.47  196.182  4167.15  277.089  4089.60  277.798  601.230   20.132  595.561   20.377 5.668457 28.64499 
1 1 1    5   -4   11 o  568.318   19.379  3725.34  252.110   0.0000   0.0000  3725.34  252.110  ?   ?   568.318   19.379 0.000000 19.37918 
1 1 1    5   -4   12 o  244.295   10.475  686.416   58.526   0.0000   0.0000  686.416   58.526  ?   ?   244.295   10.475 0.000000 10.47484 
1 1 1    5   -4   13 o  159.031   6.0923  290.469   22.170  295.838   31.135  284.948   31.574  160.346   8.5007  157.337   8.7888 3.008713 12.22716 
1 1 1    5   -4   14 o  368.704   9.5855  1561.12   80.952  1577.78  114.189  1544.28  114.779  370.333   13.473  366.352   13.691 3.980774 19.20815 
1 1 1    5   -4   15 o  262.279   7.6458  789.655   45.922  772.193   64.722  807.359   65.168  259.159   10.918  265.017   10.749 -5.857727 15.32154 
1 1 1    5   -4   16 o   20.071   6.5246   4.4485   3.4383   4.3908   4.8601   4.5064   4.8650   21.465   7.7316   21.610   7.7415 -0.1447906 10.94113 
1 1 1    5   -4   17 o  730.983   17.042  6137.69  285.588  6281.66  403.690  5993.45  404.074  738.372   23.881  721.121   24.478 17.25079 34.19764 
1 1 1    5   -4   18 o  687.185   22.850  5437.68  359.457  5437.68  359.457   0.0000   0.0000  687.185   22.850  ?   ?  0.000000 22.84958 
1 1 1    5   -4   19 o  571.318   19.381  3755.28  253.466  3755.28  253.466   0.0000   0.0000  571.318   19.381  ?   ?  0.000000 19.38082 
1 1 1    5   -4   20 o  415.623   14.890  1985.81  141.644  1985.81  141.644   0.0000   0.0000  415.623   14.890  ?   ?  0.000000 14.89025 
1 1 1    5   -4   21 f  872.156   28.600  8787.23  571.052   0.0000   0.0000  8787.23  571.052  ?   ?   872.156   28.600 0.000000 28.60025 
1 1 1    5   -4   22 o  418.991   10.598  2015.69  101.711  1997.23  143.754  2034.20  143.928  416.701   15.073  420.557   14.953 -3.855988 21.23172 
1 1 1    5   -4   23 o  346.578   9.2152  1379.12   73.151  1390.31  103.364  1367.89  103.538  347.696   12.991  344.865   13.120 2.830505 18.46351 
1 1 1    5   -4   24 o  803.265   18.657  7432.96  343.553  7333.34  485.776  7532.64  485.939  795.358   26.680  806.223   26.328 -10.86511 37.48300 
1 1 1    5   -4   25 o  878.724   29.074  9000.62  584.871   0.0000   0.0000  9000.62  584.871  ?   ?   878.724   29.074 0.000000 29.07414 
1 1 1    5   -4   26 o  175.942   9.1922  356.506   36.947   0.0000   0.0000  356.506   36.947  ?   ?   175.942   9.1922 0.000000 9.192160 
1 1 1    5   -4   27 o  477.706   11.805  2626.59  129.275  2424.20  182.652  2829.75  182.993  457.487   17.448  494.684   16.158 -37.19626 23.78051 
1 1 1    5   -4   28 o  534.919   13.007  3299.78  159.500  3260.81  225.398  3338.86  225.737  529.768   18.588  536.153   18.393 -6.385742 26.15019 
1 1 1    5   -4   29 o  537.818   13.082  3339.68  161.284  3295.61  227.863  3383.93  228.318  531.925   18.715  539.111   18.501 -7.186035 26.31683 
1 1 1    5   -4   30 o  259.137   7.7340  772.656   45.893  781.018   64.703  764.190   65.104  260.054   10.877  257.198   11.068 2.855865 15.51807 
1 1 1    5   -4   31 o  253.399   7.6568  739.128   44.428  792.064   62.619  685.472   63.044  261.854   10.452  243.400   11.330 18.45477 15.41476 
1 1 1    5   -4   32 o  140.584   6.1518  227.542   19.778  234.091   27.841  220.871   28.102  142.305   8.5742  138.164   8.9200 4.140289 12.37266 
1 1 1    5   -4   33 o  587.403   20.458  4086.61  275.059  4086.61  275.059   0.0000   0.0000  587.403   20.458  ?   ?  0.000000 20.45761 
1 1 1    5   -4   34 o  177.713   6.6673  363.888   27.114  380.508   38.561  347.635   38.133  181.291   9.3096  173.198   9.6423 8.092911 13.40313 
1 1 1    5   -4   35 o  163.595   6.5024  308.475   24.337  334.013   34.469  283.086   34.368  169.845   8.8836  156.177   9.6463 13.66760 13.11374 
1 1 1    5   -4   36 o  107.218   6.2243  132.748   15.233  157.678   21.953  109.596   21.155  116.578   8.2680   96.838   9.6582 19.73967 12.71375 
1 1 1    5   -4   37 o   70.924   9.3844   59.261   14.884   0.0000   0.0000   59.261   14.884  ?   ?    70.924   9.3844 0.000000 9.384381 
1 1 1    5   -4   38 o  180.969   9.6284  381.289   39.801   0.0000   0.0000  381.289   39.801  ?   ?   180.969   9.6284 0.000000 9.628442 
1 1 1    5   -4   39 o  148.038   6.4553  253.473   21.855  279.549   30.875  227.290   30.939  154.917   8.7292  139.356   9.7459 15.56129 13.08363 
1 1 1    5   -4   40 o   84.663   9.8970   84.972   18.847   84.972   18.847   0.0000   0.0000   84.663   9.8970  ?   ?  0.000000 9.896962 
1 1 1    5   -4   41 o   42.875   7.6753   22.035   7.2668   3.0668   11.485   34.697   9.3839   27.350   11.292   54.034   7.8012 -26.68404 13.72445 
1 1 1    5   -4   42 o  140.138   9.2201  232.620   29.456   0.0000   0.0000  232.620   29.456  ?   ?   140.138   9.2201 0.000000 9.220122 
1 1 1    5   -4   43 o  140.245   6.4871  229.942   20.800  245.522   29.415  214.361   29.416  143.664   8.9763  133.822   9.6535 9.842712 13.18197 
1 1 1    5   -4   44 o   49.148   11.267   30.516   12.422   30.516   12.422   0.0000   0.0000   49.148   11.267  ?   ?  0.000000 11.26659 
1 1 1    5   -4   45 o   92.723   8.6244  103.807   18.122  103.807   18.122   0.0000   0.0000   92.723   8.6244  ?   ?  0.000000 8.624441 
1 1 1    5   -4   46 f   72.219   6.8635   62.320   11.227   63.610   14.251   60.211   18.227   72.049   8.8113   68.218   12.098 3.830193 14.96653 
1 1 1    5   -4   47 o   97.624   6.8679  113.927   15.272  111.335   20.465  117.185   22.943   94.723   9.5551   96.416   10.552 -1.693108 14.23546 
1 1 1    5   -4   48 o   55.611   12.133   41.387   15.031   0.0000   0.0000   41.387   15.031  ?   ?    55.611   12.133 0.000000 12.13254 
1 1 1    5   -4   49 o   78.583   10.903   80.844   19.112   0.0000   0.0000   80.844   19.112  ?   ?    78.583   10.903 0.000000 10.90259 
1 1 1    5   -4   50 o   18.526   8.3523  -2.5606   7.4965   3.1400   9.6194 -11.3774   11.963   24.277   10.202   20.150   9.5688 4.126783 13.98719 
1 1 1    5   -3    0 o  625.143   15.107  4486.94  216.500  4508.41  305.719  4465.35  306.639  625.758   21.343  622.737   21.512 3.021057 30.30304 
1 1 1    5   -3    1 o  336.012   9.4340  1295.98   72.597  1307.13  102.446  1284.73  102.892  337.222   13.278  334.303   13.453 2.918610 18.90224 
1 1 1    5   -3    2 o  1132.89   25.958 14782.19  674.154 13975.98  953.276 15588.81  953.518  1097.94   37.931  1160.32   35.890 -62.37219 52.21924 
1 1 1    5   -3    3 o  1956.65   64.069 45219.11  2869.94 45219.11  2869.94   0.0000   0.0000  1956.65   64.069  ?   ?  0.000000 64.06864 
1 1 1    5   -3    4 o  629.359   21.387  4560.23  308.113  4560.23  308.113   0.0000   0.0000  629.359   21.387  ?   ?  0.000000 21.38672 
1 1 1    5   -3    5 o  380.078   14.215  1660.54  123.637  1660.54  123.637   0.0000   0.0000  380.078   14.215  ?   ?  0.000000 14.21485 
1 1 1    5   -3    6 o  455.728   16.221  2388.21  169.193  2388.21  169.193   0.0000   0.0000  455.728   16.221  ?   ?  0.000000 16.22080 
1 1 1    5   -3    7 o  567.267   13.681  3693.84  177.914  3736.42  251.185  3650.97  252.035  569.797   19.257  563.202   19.550 6.595398 27.44212 
1 1 1    5   -3    8 o  703.112   16.502  5679.42  265.987  5664.53  375.779  5694.38  376.548  700.998   23.417  702.848   23.403 -1.849243 33.10633 
1 1 1    5   -3    9 o  510.900   12.468  2996.14  146.023  3028.95  206.126  2963.08  206.892  513.032   17.552  507.386   17.815 5.646088 25.00883 
1 1 1    5   -3   10 o  1588.25   36.214 29312.58  1318.53 29598.86  1864.27 29026.04  1865.10  1584.33   51.397  1568.44   51.944 15.88879 73.07430 
1 1 1    5   -3   11 o  663.669   15.675  5063.96  238.487  5459.87  336.837  4666.00  337.708  687.900   21.386  635.492   23.220 52.40741 31.56768 
1 1 1    5   -3   12 o  559.901   19.136  3616.05  245.260   0.0000   0.0000  3616.05  245.260  ?   ?   559.901   19.136 0.000000 19.13615 
1 1 1    5   -3   13 o  740.567   24.629  6349.38  417.542   0.0000   0.0000  6349.38  417.542  ?   ?   740.567   24.629 0.000000 24.62869 
1 1 1    5   -3   14 o  351.687   9.2738  1420.35   74.703  1488.80  105.306  1351.00  105.988  359.771   12.788  342.622   13.521 17.14886 18.61055 
1 1 1    5   -3   15 o  427.508   10.740  2098.98  105.171  2138.33  148.401  2059.27  149.069  431.097   15.039  423.004   15.398 8.093842 21.52403 
1 1 1    5   -3   16 o  287.387   8.0907  948.000   53.250  967.521   75.065  928.226   75.550  290.143   11.307  284.159   11.622 5.984100 16.21527 
1 1 1    5   -3   17 o  488.798   16.945  2747.83  189.594  2747.83  189.594   0.0000   0.0000  488.798   16.945  ?   ?  0.000000 16.94549 
1 1 1    5   -3   18 f  746.571   17.361  6401.77  297.131  6230.98  419.956  6572.98  420.457  735.328   24.949  755.361   24.313 -20.03302 34.83620 
1 1 1    5   -3   19 o  352.838   9.2975  1428.82   75.139  1389.28  106.064  1468.65  106.462  347.681   13.332  357.510   13.012 -9.829254 18.62910 
1 1 1    5   -3   20 o  576.788   19.571  3828.33  258.398   0.0000   0.0000  3828.33  258.398  ?   ?   576.788   19.571 0.000000 19.57052 
1 1 1    5   -3   21 o  706.988   23.483  5761.06  380.061  5761.06  380.061   0.0000   0.0000  706.988   23.483  ?   ?  0.000000 23.48255 
1 1 1    5   -3   22 o  718.341   23.854  5952.52  392.280  5952.52  392.280   0.0000   0.0000  718.341   23.854  ?   ?  0.000000 23.85445 
1 1 1    5   -3   23 o  411.057   10.445  1940.36   98.345  1861.39  138.959  2019.60  139.202  402.188   15.098  419.015   14.514 -16.82739 20.94284 
1 1 1    5   -3   24 o  332.820   8.9651  1272.00   68.339  1205.59   96.503  1338.81   96.791  323.672   13.032  341.175   12.396 -17.50360 17.98616 
1 1 1    5   -3   25 o  298.376   8.3543  1022.55   57.088  1002.93   80.592  1042.31   80.878  295.182   11.934  300.949   11.746 -5.767181 16.74478 
1 1 1    5   -3   26 o  237.546   10.454  649.681   56.789   0.0000   0.0000  649.681   56.789  ?   ?   237.546   10.454 0.000000 10.45394 
1 1 1    5   -3   27 o   98.807   8.4224  112.942   18.896   0.0000   0.0000  112.942   18.896  ?   ?    98.807   8.4224 0.000000 8.422400 
1 1 1    5   -3   28 o  214.983   7.0421  531.247   34.659  527.942   48.900  534.583   49.132  214.007   9.9950  215.354   9.9792 -1.346680 14.12391 
1 1 1    5   -3   29 o  205.648   6.9017  486.258   32.491  506.214   45.840  466.111   46.059  209.535   9.5683  200.986   10.028 8.548523 13.86063 
1 1 1    5   -3   30 o  318.599   8.7689  1168.67   63.985  1199.99   90.230  1136.98   90.748  322.169   12.239  313.492   12.653 8.677795 17.60427 
1 1 1    5   -3   31 o  246.549   7.5384  699.605   42.557  733.039   59.924  665.584   60.449  251.919   10.399  239.913   11.020 12.00604 15.15195 
1 1 1    5   -3   32 o   95.462   5.8814  105.088   12.808   94.184   18.074  116.088   18.154   89.984   8.8772  100.115   7.9758 -10.13089 11.93392 
1 1 1    5   -3   33 o  295.820   8.3981  1009.20   56.895  1021.47   80.103  996.722   80.823  296.737   11.799  293.038   12.057 3.698914 16.86981 
1 1 1    5   -3   34 o  254.637   10.927  752.073   63.639  752.073   63.639   0.0000   0.0000  254.637   10.927  ?   ?  0.000000 10.92743 
1 1 1    5   -3   35 o  384.298   14.334  1727.53  126.056  1727.53  126.056   0.0000   0.0000  384.298   14.334  ?   ?  0.000000 14.33373 
1 1 1    5   -3   36 o  112.918   6.2475  147.189   16.109  152.276   23.417  142.617   22.196  114.432   8.9989  110.754   8.8147 3.678146 12.59677 
1 1 1    5   -3   37 o  131.934   8.9403  202.348   26.880  202.348   26.880   0.0000   0.0000  131.934   8.9403  ?   ?  0.000000 8.940275 
1 1 1    5   -3   38 o   42.652   8.1549   21.731   7.6831   20.192   12.118   22.766   9.9354   41.176   12.064   43.406   10.165 -2.230789 15.77518 
1 1 1    5   -3   40 o   51.680   7.4163   31.580   8.5349   31.531   13.089   31.616   11.257   50.771   11.512   51.150   9.9588 -0.3784866 15.22187 
1 1 1    5   -3   41 o   85.321   8.9335   86.135   17.215   0.0000   0.0000   86.135   17.215  ?   ?    85.321   8.9335 0.000000 8.933501 
1 1 1    5   -3   42 o  142.790   6.5433  237.576   21.362  274.778   30.116  199.906   30.305  152.682   8.6396  129.386   10.302 23.29538 13.44528 
1 1 1    5   -3   43 o  103.421   6.3233  125.089   14.920  144.590   20.916  104.887   21.289  110.440   8.3228   93.206   10.126 17.23408 13.10753 
1 1 1    5   -3   44 o  157.408   6.7125  290.902   24.166  268.286   32.846  317.595   35.684  149.279   9.6496  162.484   9.6229 -13.20515 13.62778 
1 1 1    5   -3   45 o  103.557   6.7049  126.746   15.832   96.773   20.475  171.309   24.966   88.626   10.267  118.923   9.2299 -30.29641 13.80621 
1 1 1    5   -3   46 o   56.275   10.510   40.143   13.061   40.143   13.061   0.0000   0.0000   56.275   10.510  ?   ?  0.000000 10.51031 
1 1 1    5   -3   47 o   87.892   6.8187   92.330   13.631  102.277   18.003   78.966   20.868   91.392   8.6976   77.980   12.062 13.41190 14.87119 
1 1 1    5   -3   48 o   47.826   8.8653   28.799   9.3620   23.694   11.908   37.060   15.149   42.123   11.841   52.220   12.764 -10.09631 17.41068 
1 1 1    5   -3   49 o   11.445   5.7565 -19.9205   6.7957   0.0000   0.0000 -19.9205   6.7957  ?   ?    11.445   5.7565 0.000000 5.756462 
1 1 1    5   -3   50 o   20.733   9.6664  -7.5690   11.252   0.0000   0.0000  -7.5690   11.252  ?   ?    20.733   9.6664 0.000000 9.666358 
1 1 1    5   -2    0 o  879.976   20.505  8902.65  413.645  9025.98  585.207  8779.51  584.757  884.275   28.907  872.023   29.293 12.25195 41.15479 
1 1 1    5   -2    1 o  517.313   12.920  3071.12  153.219  3068.51  216.373  3073.76  216.996  516.459   18.304  516.898   18.342 -0.4382324 25.91261 
1 1 1    5   -2    2 o   43.412   6.2929   22.058   6.0803   26.509   8.5615   17.530   8.6367   47.406   8.1730   38.363   9.7895 9.043194 12.75276 
1 1 1    5   -2    3 o  356.790   9.7630  1461.22   79.778  1495.30  112.746  1427.06  112.902  360.684   13.660  352.320   14.007 8.364044 19.56492 
1 1 1    5   -2    4 o  1316.80   30.034 20004.43  906.620 20013.95  1281.90 19994.89  1282.41  1312.13   42.673  1311.49   42.711 0.6416016 60.37612 
1 1 1    5   -2    5 o  634.527   21.538  4635.72  312.847  4635.72  312.847   0.0000   0.0000  634.527   21.538  ?   ?  0.000000 21.53837 
1 1 1    5   -2    6 o  905.477   29.746  9467.85  616.627  9467.85  616.627   0.0000   0.0000  905.477   29.746  ?   ?  0.000000 29.74648 
1 1 1    5   -2    7 o  350.868   13.352  1415.01  107.199  1415.01  107.199   0.0000   0.0000  350.868   13.352  ?   ?  0.000000 13.35178 
1 1 1    5   -2    8 o  1166.57   26.647 15687.18  712.636 15880.94  1007.32 15493.04  1008.32  1169.92   37.608  1155.33   38.123 14.58386 53.55106 
1 1 1    5   -2    9 o  172.197   6.4168  340.470   25.286  332.906   35.477  348.280   36.050  170.116   9.1305  174.015   9.0681 -3.898773 12.86842 
1 1 1    5   -2   10 o  721.777   16.892  5988.21  279.502  6016.41  394.758  5959.86  395.796  722.076   23.881  718.634   24.059 3.441467 33.89869 
1 1 1    5   -2   11 o  781.937   18.178  7035.11  325.853  7007.74  460.276  7062.62  461.376  778.487   25.827  781.544   25.787 -3.056152 36.49630 
1 1 1    5   -2   12 o  1346.86   30.796 21065.57  950.854 21172.43  1344.17 20958.54  1345.26  1340.78   43.791  1333.76   44.058 7.014893 62.11859 
1 1 1    5   -2   13 f  607.834   20.583  4266.52  286.399   0.0000   0.0000  4266.52  286.399  ?   ?   607.834   20.583 0.000000 20.58323 
1 1 1    5   -2   14 o  139.961   8.4413  225.577   26.958   0.0000   0.0000  225.577   26.958  ?   ?   139.961   8.4413 0.000000 8.441320 
1 1 1    5   -2   15 o  380.701   9.8237  1664.30   85.663  1684.53  120.738  1643.80  121.558  382.671   13.786  377.983   14.053 4.688049 19.68581 
1 1 1    5   -2   16 o  838.926   27.552  8134.57  529.154  8134.57  529.154   0.0000   0.0000  838.926   27.552  ?   ?  0.000000 27.55172 
1 1 1    5   -2   17 o  658.702   15.493  4982.63  233.952  4940.24  330.523  5025.21  331.193  654.900   22.047  660.535   21.902 -5.635132 31.07685 
1 1 1    5   -2   18 o  978.636   22.398 11015.48  502.497 10709.77  710.316 11321.75  710.961  962.668   32.232  990.032   31.365 -27.36426 44.97414 
1 1 1    5   -2   19 o  353.079   13.217  1432.61  106.792   0.0000   0.0000  1432.61  106.792  ?   ?   353.079   13.217 0.000000 13.21712 
1 1 1    5   -2   20 o  1017.34   23.260 11909.52  542.464 11593.25  766.889 12226.23  767.431  1001.12   33.462  1028.36   32.595 -27.23273 46.71327 
1 1 1    5   -2   21 o  778.194   18.060  6959.45  322.191  6846.81  455.393  7072.34  455.901  770.402   25.822  783.076   25.430 -12.67413 36.24134 
1 1 1    5   -2   22 o  776.362   25.633  6957.63  455.580  6957.63  455.580   0.0000   0.0000  776.362   25.633  ?   ?  0.000000 25.63288 
1 1 1    5   -2   23 o  530.302   18.218  3238.90  221.140  3238.90  221.140   0.0000   0.0000  530.302   18.218  ?   ?  0.000000 18.21752 
1 1 1    5   -2   24 o  297.507   8.3239  1016.27   56.715  945.883   80.026  1087.30   80.389  286.719   12.203  307.510   11.423 -20.79123 16.71558 
1 1 1    5   -2   25 o  352.174   9.3317  1424.80   75.272  1299.06  106.223  1551.63  106.681  335.802   13.828  367.185   12.693 -31.38312 18.77029 
1 1 1    5   -2   26 o  146.652   6.2041  247.171   20.811  256.835   29.728  237.885   29.142  149.307   8.7234  143.659   8.8923 5.648178 12.45678 
1 1 1    5   -2   27 o  213.645   9.9385  525.779   48.542   0.0000   0.0000  525.779   48.542  ?   ?   213.645   9.9385 0.000000 9.938465 
1 1 1    5   -2   28 f  329.311   12.725  1251.84   95.887   0.0000   0.0000  1251.84   95.887  ?   ?   329.311   12.725 0.000000 12.72544 
1 1 1    5   -2   29 o  382.115   9.9439  1681.56   87.032  1632.50  122.768  1731.14  123.399  375.549   14.286  386.834   13.938 -11.28525 19.95888 
1 1 1    5   -2   30 o   81.408   6.0124   76.507   11.141   97.368   16.084   57.262   15.448   91.715   7.7213   69.829   9.9299 21.88641 12.57859 
1 1 1    5   -2   31 o   70.800   6.0615   57.991   9.7435   61.363   13.660   54.499   13.902   72.553   8.3661   68.202   9.1198 4.351578 12.37590 
1 1 1    5   -2   32 o   37.933   7.3957   17.119   6.2002   8.4931   9.0855   24.637   8.4824   29.504   10.578   45.540   8.4356 -16.03628 13.52983 
1 1 1    5   -2   33 o  237.882   7.4368  651.935   40.506  664.534   57.041  639.119   57.529  239.593   10.410  234.889   10.712 4.703247 14.93707 
1 1 1    5   -2   34 o   82.713   6.1365   79.095   11.553   78.995   16.835   79.183   15.883   82.244   9.0803   82.433   8.5277 -0.1890106 12.45690 
1 1 1    5   -2   35 o   82.650   9.1400   79.841   17.029   79.841   17.029   0.0000   0.0000   82.650   9.1400  ?   ?  0.000000 9.139988 
1 1 1    5   -2   36 o  128.118   8.8564  190.551   25.851  190.551   25.851   0.0000   0.0000  128.118   8.8564  ?   ?  0.000000 8.856423 
1 1 1    5   -2   37 o  161.801   6.5573  302.112   24.272  319.995   34.440  284.462   34.214  166.025   9.0833  156.391   9.5891 9.633438 13.20823 
1 1 1    5   -2   38 o   45.854   7.7461   24.949   7.8527   22.362   12.207   26.775   10.257   43.101   11.943   47.175   9.8045 -4.073792 15.45177 
1 1 1    5   -2   39 o  108.324   8.8861  137.150   21.873  137.150   21.873   0.0000   0.0000  108.324   8.8861  ?   ?  0.000000 8.886149 
1 1 1    5   -2   40 o   64.057   9.7258   48.987   13.834   0.0000   0.0000   48.987   13.834  ?   ?    64.057   9.7258 0.000000 9.725751 
1 1 1    5   -2   41 o  100.980   6.2364  118.551   14.366  127.310   20.412  109.953   20.223  104.003   8.6393   96.411   9.2641 7.591850 12.66727 
1 1 1    5   -2   42 o   31.536   8.8791   12.028   6.6899   6.9263   11.248   14.821   8.3216   29.559   11.520   34.916   9.9277 -5.357458 15.20717 
1 1 1    5   -2   43 o   36.099   8.5911   15.983   7.0062   4.3313   10.989   23.964   9.0944   27.439   11.154   44.180   9.2754 -16.74056 14.50643 
1 1 1    5   -2   44 o  132.233   6.5375  205.129   19.756  200.008   26.127  211.965   30.190  129.335   8.8658  132.413   10.020 -3.078293 13.37908 
1 1 1    5   -2   45 o  126.426   6.6035  188.453   19.072  183.850   25.205  194.618   29.172  123.435   8.9687  126.123   10.176 -2.688011 13.56410 
1 1 1    5   -2   46 o   64.244   7.6855   49.882   11.095   40.072   14.614   63.225   17.045   55.591   11.831   70.775   10.851 -15.18414 16.05370 
1 1 1    5   -2   47 o   53.084   10.687   36.187   12.555   36.187   12.555   0.0000   0.0000   53.084   10.687  ?   ?  0.000000 10.68697 
1 1 1    5   -2   48 o  101.431   6.8115  123.313   15.747  125.202   21.062  120.920   23.710  100.396   9.2556   97.325   10.809 3.071304 14.23035 
1 1 1    5   -2   49 o   27.047   10.146   7.8223   8.5089   0.3700   10.439   22.576   14.688   23.596   10.281   40.423   13.502 -16.82720 16.97058 
1 1 1    5   -2   50 o   49.195   8.9725   31.003   9.7461   32.038   12.826   29.589   14.993   48.366   11.697   45.399   13.450 2.966984 17.82477 
1 1 1    5   -1    0 o  446.063   11.553  2284.39  118.035  2439.01  166.779  2129.22  167.074  460.602   15.818  430.218   16.974 30.38397 23.20178 
1 1 1    5   -1    1 o  387.137   10.437  1720.50   92.541  1790.63  131.040  1650.73  130.706  394.681   14.508  378.882   15.079 15.79807 20.92450 
1 1 1    5   -1    2 o  816.512   19.151  7662.09  358.473  7949.33  506.698  7374.26  507.216  830.225   26.657  799.398   27.720 30.82666 38.45774 
1 1 1    5   -1    3 o  815.190   19.055  7637.11  356.093  7089.41  503.331  8185.94  503.852  783.721   28.060  842.604   26.116 -58.88300 38.33312 
1 1 1    5   -1    4 o  227.078   7.5962  591.952   39.488  591.771   55.763  592.134   55.925  226.868   10.753  226.937   10.781 -0.6803894E-01 15.22633 
1 1 1    5   -1    5 o  691.190   16.393  5486.69  259.756  5461.29  367.079  5512.16  367.622  688.517   23.290  691.731   23.216 -3.213745 32.88458 
1 1 1    5   -1    6 o  1120.81   36.551 14553.52  937.885 14553.52  937.885   0.0000   0.0000  1120.81   36.551  ?   ?  0.000000 36.55117 
1 1 1    5   -1    7 o  1023.75   33.444 12123.33  783.850 12123.33  783.850   0.0000   0.0000  1023.75   33.444  ?   ?  0.000000 33.44427 
1 1 1    5   -1    8 f  455.297   16.181  2383.86  168.623  2383.86  168.623   0.0000   0.0000  455.297   16.181  ?   ?  0.000000 16.18131 
1 1 1    5   -1    9 o  485.990   12.011  2710.50  133.820  2688.98  188.712  2732.28  189.794  483.460   17.054  487.346   17.014 -3.886047 24.08972 
1 1 1    5   -1   10 o  153.558   6.1789  270.815   21.707  262.870   30.377  279.105   31.029  151.127   8.8062  155.745   8.7257 -4.617767 12.39701 
1 1 1    5   -1   11 o  357.916   9.4547  1470.84   77.508  1475.38  109.072  1466.20  110.163  358.173   13.307  357.040   13.483 1.132904 18.94403 
1 1 1    5   -1   12 o  352.413   9.3142  1426.22   75.182  1361.88  105.753  1491.97  106.905  344.013   13.435  360.140   12.970 -16.12720 18.67430 
1 1 1    5   -1   13 o  968.653   22.284 10833.69  494.833 10791.91  699.162 10875.62  700.440  962.698   31.724  966.460   31.657 -3.761841 44.81707 
1 1 1    5   -1   14 o  173.011   9.0393  344.432   35.727   0.0000   0.0000  344.432   35.727  ?   ?   173.011   9.0393 0.000000 9.039330 
1 1 1    5   -1   15 o  902.417   29.666  9445.85  612.889   0.0000   0.0000  9445.85  612.889  ?   ?   902.417   29.666 0.000000 29.66649 
1 1 1    5   -1   16 o  700.265   23.263  5656.90  372.926  5656.90  372.926   0.0000   0.0000  700.265   23.263  ?   ?  0.000000 23.26294 
1 1 1    5   -1   17 o  191.105   6.5320  419.245   28.574  387.614   40.101  451.872   40.727  183.578   9.5616  198.285   8.9831 -14.70686 13.11943 
1 1 1    5   -1   18 f  714.605   23.726  5882.41  388.132   0.0000   0.0000  5882.41  388.132  ?   ?   714.605   23.726 0.000000 23.72559 
1 1 1    5   -1   19 o  802.994   18.582  7407.97  342.062  7279.72  483.410  7536.58  484.088  794.615   26.575  808.602   26.149 -13.98651 37.28292 
1 1 1    5   -1   20 o  708.466   16.553  5764.43  268.837  5625.46  379.858  5903.89  380.527  698.754   23.748  715.937   23.216 -17.18323 33.21076 
1 1 1    5   -1   21 o  974.188   22.326 10921.05  498.608 10755.42  704.815 11086.99  705.463  964.280   31.928  979.172   31.469 -14.89264 44.82951 
1 1 1    5   -1   22 f  988.058   22.635 11241.94  512.706 10850.37  724.752 11634.22  725.400  967.735   32.716  1002.47   31.604 -34.73773 45.48814 
1 1 1    5   -1   23 o  190.814   9.3200  418.727   40.645  418.727   40.645   0.0000   0.0000  190.814   9.3200  ?   ?  0.000000 9.319983 
1 1 1    5   -1   24 o  158.037   8.7462  287.444   31.563  287.444   31.563   0.0000   0.0000  158.037   8.7462  ?   ?  0.000000 8.746242 
1 1 1    5   -1   25 o  772.778   18.006  6883.86  318.991  6638.04  450.858  7130.26  451.385  756.098   26.050  784.001   25.147 -27.90283 36.20784 
1 1 1    5   -1   26 o  554.581   13.375  3539.57  170.040  3408.45  240.201  3671.28  240.746  542.687   19.338  563.430   18.665 -20.74341 26.87647 
1 1 1    5   -1   27 o  320.934   8.7926  1184.05   64.628  1178.27   91.245  1189.88   91.551  319.675   12.475  321.251   12.455 -1.576385 17.62808 
1 1 1    5   -1   28 o  487.313   17.156  2752.82  191.352   0.0000   0.0000  2752.82  191.352  ?   ?   487.313   17.156 0.000000 17.15551 
1 1 1    5   -1   29 o  289.020   11.746  964.434   77.663   0.0000   0.0000  964.434   77.663  ?   ?   289.020   11.746 0.000000 11.74610 
1 1 1    5   -1   30 o  145.389   6.1725  243.160   20.526  257.508   28.759  228.262   29.305  149.400   8.4312  140.546   9.1451 8.853119 12.43858 
1 1 1    5   -1   31 o  125.996   6.0196  182.737   17.337  180.264   24.465  185.231   24.571  124.862   8.5997  126.589   8.5163 -1.726929 12.10298 
1 1 1    5   -1   32 o  251.315   7.6201  727.317   43.850  718.648   61.595  736.225   62.442  249.228   10.806  252.260   10.823 -3.031372 15.29417 
1 1 1    5   -1   33 o  226.716   7.2674  592.068   37.722  589.651   52.959  594.559   53.744  225.702   10.262  226.617   10.373 -0.9154968 14.59132 
1 1 1    5   -1   34 o  237.482   7.4482  650.059   40.499  643.260   56.837  657.071   57.722  235.578   10.551  238.085   10.602 -2.507538 14.95784 
1 1 1    5   -1   35 o  216.285   7.1570  539.291   35.437  561.756   49.716  516.087   50.525  220.183   9.8745  210.878   10.484 9.304810 14.40238 
1 1 1    5   -1   36 o  219.569   10.180  559.641   51.101  559.641   51.101   0.0000   0.0000  219.569   10.180  ?   ?  0.000000 10.17988 
1 1 1    5   -1   37 o  160.592   9.1587  299.500   33.578  299.500   33.578   0.0000   0.0000  160.592   9.1587  ?   ?  0.000000 9.158653 
1 1 1    5   -1   38 o   65.460   10.725   51.114   15.537   51.114   15.537   0.0000   0.0000   65.460   10.725  ?   ?  0.000000 10.72479 
1 1 1    5   -1   39 o   85.323   6.6551   84.558   12.914  124.301   18.845   49.369   17.732  103.284   8.0220   63.754   12.580 39.52976 14.91989 
1 1 1    5   -1   40 o  100.393   8.8331  118.279   20.122   0.0000   0.0000  118.279   20.122  ?   ?   100.393   8.8331 0.000000 8.833099 
1 1 1    5   -1   41 o   74.991   9.4652   66.980   15.910   0.0000   0.0000   66.980   15.910  ?   ?    74.991   9.4652 0.000000 9.465214 
1 1 1    5   -1   42 o   23.793   9.6419   3.0542   8.1829   0.0000   0.0000   3.0542   8.1829  ?   ?    23.793   9.6419 0.000000 9.641861 
1 1 1    5   -1   43 o  157.159   6.6969  288.807   24.072  253.942   32.340  332.119   36.046  145.750   9.7350  166.946   9.4573 -21.19588 13.57241 
1 1 1    5   -1   44 o   43.265   9.2001   23.117   8.8439   15.250   10.610   41.027   16.009   35.545   11.454   56.673   12.644 -21.12762 17.06029 
1 1 1    5   -1   45 o   32.985   10.381   13.280   8.7574   14.107   10.937   11.801   14.620   34.423   11.652   34.468   13.213 -0.4506302E-01 17.61647 
1 1 1    5   -1   46 o   48.779   8.9480   29.556   9.6374   26.187   11.772   36.405   16.783   44.962   11.405   52.015   13.835 -7.053753 17.93031 
1 1 1    5   -1   47 o   74.576   7.4711   67.100   12.601   62.252   16.216   74.489   20.020   70.231   10.385   75.910   11.895 -5.678757 15.79025 
1 1 1    5   -1   48 o   19.705   8.9449  -3.8828   8.7740  -3.8828   8.7740   0.0000   0.0000   19.705   8.9449  ?   ?  0.000000 8.944885 
1 1 1    5   -1   49 o   47.672   10.932   30.230   11.693   30.230   11.693   0.0000   0.0000   47.672   10.932  ?   ?  0.000000 10.93246 
1 1 1    5   -1   50 o   32.711   10.366   13.920   8.7187   18.039   10.764   6.0651   14.866   36.622   11.507   29.895   12.629 6.726841 17.08528 
1 1 1    5    0    0 o  288.115   8.7090  952.878   57.456  869.286   81.219  1036.62   81.291  274.920   12.923  300.344   11.830 -25.42407 17.52006 
1 1 1    5    0    1 o  575.680   14.097  3804.17  186.037  3684.24  262.899  3924.47  263.293  565.733   20.304  583.981   19.695 -18.24774 28.28713 
1 1 1    5    0    2 o  1004.05   23.193 11600.65  533.845 11619.40  755.115 11581.92  754.828  1002.36   32.906  1000.73   32.948 1.630859 46.56593 
1 1 1    5    0    3 o  585.506   14.294  3935.30  191.857  3721.45  271.094  4149.90  271.561  568.521   20.836  600.530   19.753 -32.00885 28.71053 
1 1 1    5    0    4 o  1394.71   31.794 22460.86  1016.53 22079.44  1437.28 22842.61  1437.91  1376.78   45.601  1400.77   44.836 -23.98706 63.95095 
1 1 1    5    0    5 o  1169.72   26.804 15765.32  718.759 17362.92  1016.38 14167.11  1016.57  1224.40   36.251  1104.55   40.214 119.8488 54.14149 
1 1 1    5    0    6 o  387.245   10.275  1721.39   91.131  1605.43  128.579  1838.45  129.182  373.640   15.042  399.951   14.112 -26.31128 20.62518 
1 1 1    5    0    7 f  974.037   22.451 10914.71  501.325 10959.50  708.646 10869.84  709.316  973.739   31.788  969.702   31.952 4.036743 45.07136 
1 1 1    5    0    8 o  1799.98   58.802 38152.25  2423.10 38152.25  2423.10   0.0000   0.0000  1799.98   58.802  ?   ?  0.000000 58.80153 
1 1 1    5    0    9 o  693.121   23.174  5537.21  367.697  5537.21  367.697   0.0000   0.0000  693.121   23.174  ?   ?  0.000000 23.17359 
1 1 1    5    0   10 o  440.362   15.689  2230.64  158.132  2230.64  158.132   0.0000   0.0000  440.362   15.689  ?   ?  0.000000 15.68938 
1 1 1    5    0   11 o  700.155   16.440  5635.53  263.872  5559.19  372.418  5712.49  373.928  693.956   23.444  703.516   23.217 -9.560913 32.99456 
1 1 1    5    0   12 o  365.189   9.6143  1531.57   80.419  1606.17  113.076  1455.23  114.393  373.669   13.221  355.569   14.062 18.09964 19.30096 
1 1 1    5    0   13 o  725.398   16.941  6056.84  281.724  5861.58  397.618  6253.69  399.224  711.599   24.410  735.241   23.717 -23.64215 34.03462 
1 1 1    5    0   14 o  697.367   16.317  5595.63  260.853  5340.87  368.155  5852.48  369.654  679.478   23.671  711.576   22.690 -32.09833 32.78950 
1 1 1    5    0   15 o  561.492   19.085  3634.30  245.309  3634.30  245.309   0.0000   0.0000  561.492   19.085  ?   ?  0.000000 19.08546 
1 1 1    5    0   16 o  1247.91   40.676 18162.11  1162.09   0.0000   0.0000 18162.11  1162.09  ?   ?   1247.91   40.676 0.000000 40.67611 
1 1 1    5    0   17 o  431.798   15.414  2143.88  152.336   0.0000   0.0000  2143.88  152.336  ?   ?   431.798   15.414 0.000000 15.41415 
1 1 1    5    0   18 o  362.264   9.4793  1506.21   78.655  1509.03  110.796  1503.34  111.680  362.371   13.360  361.677   13.493 0.6931152 18.98859 
1 1 1    5    0   19 o  101.442   5.5566  118.330   12.873   99.093   18.024  138.359   18.391   92.559   8.5924  109.601   7.3623 -17.04199 11.31522 
1 1 1    5    0   20 o  622.065   14.725  4442.34  209.981  4379.34  296.549  4505.69  297.370  616.793   21.003  625.667   20.761 -8.874634 29.53273 
1 1 1    5    0   21 f  877.707   20.208  8858.63  406.601  8617.66  574.609  9100.28  575.432  863.728   29.061  887.784   28.310 -24.05585 40.57127 
1 1 1    5    0   22 o  417.691   10.575  2003.07  101.179  2020.69  142.749  1985.28  143.432  419.189   14.878  415.477   15.084 3.711853 21.18715 
1 1 1    5    0   23 o  102.843   5.7321  121.651   13.461  115.522   18.639  128.331   19.460  100.021   8.2008  105.463   8.1113 -5.442108 11.53455 
1 1 1    5    0   24 o  879.299   28.940  8970.86  582.570  8970.86  582.570   0.0000   0.0000  879.299   28.940  ?   ?  0.000000 28.94041 
1 1 1    5    0   25 o  457.864   16.156  2416.86  169.315  2416.86  169.315   0.0000   0.0000  457.864   16.156  ?   ?  0.000000 16.15629 
1 1 1    5    0   26 o  365.437   9.5975  1534.95   80.333  1467.51  113.286  1603.17  113.932  356.770   13.878  373.000   13.346 -16.22968 19.25346 
1 1 1    5    0   27 o  277.795   8.0187  886.880   51.012  868.130   71.863  905.925   72.425  274.462   11.447  280.403   11.290 -5.941162 16.07762 
1 1 1    5    0   28 o  362.424   9.5548  1511.34   79.315  1451.23  111.742  1572.38  112.601  354.406   13.780  369.015   13.333 -14.60968 19.17396 
1 1 1    5    0   29 o  388.872   10.069  1741.67   89.691  1672.46  126.364  1811.94  127.326  380.074   14.530  395.752   14.057 -15.67722 20.21638 
1 1 1    5    0   30 f  346.082   13.241  1386.20  104.857   0.0000   0.0000  1386.20  104.857  ?   ?   346.082   13.241 0.000000 13.24100 
1 1 1    5    0   31 o   80.897   8.5529   76.142   15.622   0.0000   0.0000   76.142   15.622  ?   ?    80.897   8.5529 0.000000 8.552905 
1 1 1    5    0   32 o  447.156   11.304  2312.16  115.785  2410.98  163.156  2211.90  164.340  454.789   15.673  435.190   16.503 19.59848 22.75891 
1 1 1    5    0   33 o   70.076   6.5553   56.955   10.409   84.250   15.674   35.423   13.921   85.144   8.1288   54.316   11.537 30.82759 14.11289 
1 1 1    5    0   34 o  238.800   7.5006  657.330   41.010  694.447   57.611  619.201   58.391  244.859   10.286  230.998   11.059 13.86031 15.10305 
1 1 1    5    0   35 o  232.779   7.4171  624.833   39.529  682.814   55.475  565.028   56.341  242.768   9.9893  220.496   11.183 22.27257 14.99464 
1 1 1    5    0   36 o  202.743   6.9810  474.059   32.398  499.243   45.420  447.975   46.225  207.513   9.5736  196.366   10.305 11.14621 14.06551 
1 1 1    5    0   37 o  286.002   11.721  954.395   76.688  954.395   76.688   0.0000   0.0000  286.002   11.721  ?   ?  0.000000 11.72145 
1 1 1    5    0   38 o  141.198   9.0744  231.983   29.217  231.983   29.217   0.0000   0.0000  141.198   9.0744  ?   ?  0.000000 9.074423 
1 1 1    5    0   39 o  157.010   9.4398  287.747   33.821   0.0000   0.0000  287.747   33.821  ?   ?   157.010   9.4398 0.000000 9.439843 
1 1 1    5    0   40 o   74.001   6.7174   63.870   11.271   64.417   16.254   63.364   15.644   73.596   9.8836   73.064   9.5698 0.5323029 13.75743 
1 1 1    5    0   41 f   68.456   6.6253   54.843   10.267   44.557   14.371   65.567   14.674   60.584   10.741   74.378   8.7749 -13.79334 13.86950 
1 1 1    5    0   42 o   21.270   9.9584 -11.3632   12.149   0.0000   0.0000 -11.3632   12.149  ?   ?    21.270   9.9584 0.000000 9.958371 
1 1 1    5    0   43 o   94.913   10.608  109.143   22.687   0.0000   0.0000  109.143   22.687  ?   ?    94.913   10.608 0.000000 10.60796 
1 1 1    5    0   44 o   62.228   7.5856   46.247   10.598   53.302   14.031   36.877   16.171   66.153   9.5266   53.474   13.258 12.67892 16.32539 
1 1 1    5    0   45 o   48.602   8.3341   28.879   8.9516   30.566   11.349   26.102   14.563   49.289   10.373   44.840   13.249 4.448292 16.82625 
1 1 1    5    0   46 o   69.807   7.5732   58.675   11.925   71.599   15.347   38.978   18.946   76.516   8.9161   53.342   14.915 23.17377 17.37697 
1 1 1    5    0   47 o   81.424   7.0097   79.399   12.957   83.700   16.534   72.552   20.859   82.582   8.8725   74.375   12.689 8.207298 15.48312 
1 1 1    5    0   48 o   43.810   9.8153   24.663   9.6128   17.706   12.073   36.714   15.890   37.007   12.237   51.729   13.320 -14.72166 18.08743 
1 1 1    5    0   49 o   40.539   11.715   22.226   11.498   22.226   11.498   0.0000   0.0000   40.539   11.715  ?   ?  0.000000 11.71534 
1 1 1    5    0   50 o   44.090   11.167   26.279   11.298   26.279   11.298   0.0000   0.0000   44.090   11.167  ?   ?  0.000000 11.16734 
1 1 1    5    1    0 o  562.896   13.824  3636.92  178.389  3691.27  252.230  3582.52  252.331  566.367   19.456  557.917   19.760 8.450195 27.73049 
1 1 1    5    1    1 o  503.861   12.684  2915.26  146.391  2869.70  207.056  2960.79  207.001  499.435   18.115  507.339   17.826 -7.903717 25.41464 
1 1 1    5    1    2 o  764.482   18.018  6714.85  315.771  6224.38  446.332  7206.36  446.804  734.539   26.550  790.765   24.678 -56.22571 36.24730 
1 1 1    5    1    3 f  664.299   15.924  5067.62  242.496  5236.10  343.041  4899.32  342.841  674.298   22.222  652.122   22.969 22.17523 31.95950 
1 1 1    5    1    4 o  737.272   17.462  6244.45  295.128  6248.62  417.149  6240.27  417.598  736.280   24.750  735.780   24.793 0.5000000 35.03201 
1 1 1    5    1    5 o  722.189   17.098  5991.02  283.066  5922.20  399.923  6060.11  400.710  716.831   24.372  725.176   24.138 -8.345093 34.30186 
1 1 1    5    1    6 o  833.786   19.446  7990.60  371.698  7748.35  525.406  8233.33  525.915  819.365   28.013  844.812   27.191 -25.44745 39.03926 
1 1 1    5    1    7 o  1284.62   29.321 19034.36  863.471 19057.88  1220.70 19010.81  1221.56  1280.70   41.633  1279.08   41.716 1.618408 58.93665 
1 1 1    5    1    8 o  211.676   7.2554  514.395   35.155  510.944   49.421  517.930   50.018  210.798   10.258  212.234   10.311 -1.436005 14.54455 
1 1 1    5    1    9 o  498.531   17.473  2859.42  199.379  2859.42  199.379   0.0000   0.0000  498.531   17.473  ?   ?  0.000000 17.47271 
1 1 1    5    1   10 o  286.195   11.647  941.578   76.255  941.578   76.255   0.0000   0.0000  286.195   11.647  ?   ?  0.000000 11.64707 
1 1 1    5    1   11 o  609.475   20.621  4282.36  287.695  4282.36  287.695   0.0000   0.0000  609.475   20.621  ?   ?  0.000000 20.62069 
1 1 1    5    1   12 o  807.696   18.753  7512.77  347.230  7368.26  490.070  7658.45  492.051  797.500   26.844  813.201   26.430 -15.70081 37.67126 
1 1 1    5    1   13 o  341.248   9.1582  1337.39   71.579  1372.16  100.457  1301.52  102.018  345.351   12.710  336.276   13.260 9.075867 18.36773 
1 1 1    5    1   14 f  741.147   24.593  6357.61  417.269  6357.61  417.269   0.0000   0.0000  741.147   24.593  ?   ?  0.000000 24.59318 
1 1 1    5    1   15 f  705.762   16.559  5728.78  267.908  5851.43  377.999  5604.99  379.766  711.745   23.198  696.434   23.822 15.31140 33.25093 
1 1 1    5    1   16 o   68.392   7.9077   54.362   12.170   0.0000   0.0000   54.362   12.170  ?   ?    68.392   7.9077 0.000000 7.907749 
1 1 1    5    1   17 o  529.592   18.240  3227.02  221.117   0.0000   0.0000  3227.02  221.117  ?   ?   529.592   18.240 0.000000 18.24026 
1 1 1    5    1   18 o  326.605   12.583  1225.82   94.032   0.0000   0.0000  1225.82   94.032  ?   ?   326.605   12.583 0.000000 12.58255 
1 1 1    5    1   19 o  594.766   14.140  4060.15  192.790  3941.44  272.022  4179.95  273.273  585.242   20.306  602.767   19.803 -17.52509 28.36396 
1 1 1    5    1   20 o  423.669   10.694  2060.41  103.778  2114.01  146.289  2006.10  147.245  428.858   14.902  417.716   15.403 11.14224 21.43209 
1 1 1    5    1   21 o  346.576   9.1849  1378.67   72.910  1284.68  102.655  1474.35  103.573  334.276   13.423  358.197   12.633 -23.92117 18.43298 
1 1 1    5    1   22 o  780.399   18.113  7001.58  324.055  6859.46  457.798  7144.30  458.768  770.807   25.945  786.767   25.470 -15.96045 36.35690 
1 1 1    5    1   23 o  291.583   8.2186  976.015   54.881  946.198   77.246  1006.41   77.987  286.857   11.772  295.877   11.520 -9.019958 16.47047 
1 1 1    5    1   24 o  147.301   6.0958  249.254   20.540  222.105   28.758  277.525   29.346  138.828   9.0861  155.311   8.2721 -16.48293 12.28762 
1 1 1    5    1   25 o  468.972   16.473  2536.15  176.823  2536.15  176.823   0.0000   0.0000  468.972   16.473  ?   ?  0.000000 16.47281 
1 1 1    5    1   26 o  849.601   28.217  8433.02  548.815  8433.02  548.815   0.0000   0.0000  849.601   28.217  ?   ?  0.000000 28.21724 
1 1 1    5    1   27 o  145.158   6.1222  242.205   20.327  226.977   28.463  258.056   29.039  140.282   8.8965  149.652   8.4995 -9.369644 12.30398 
1 1 1    5    1   28 o  517.073   12.638  3081.55  149.810  3093.59  211.374  3069.40  212.355  516.363   17.884  514.283   18.040 2.079773 25.40195 
1 1 1    5    1   29 o  303.006   8.4753  1056.31   58.813  1057.31   82.632  1055.28   83.728  302.598   11.935  302.274   12.107 0.3239441 17.00125 
1 1 1    5    1   30 o  302.590   8.4778  1053.89   58.750  1054.31   82.554  1053.45   83.627  302.031   11.947  301.875   12.109 0.1565857 17.01014 
1 1 1    5    1   31 o  259.903   11.116  780.922   66.077   0.0000   0.0000  780.922   66.077  ?   ?   259.903   11.116 0.000000 11.11584 
1 1 1    5    1   32 o  266.672   11.308  823.294   68.973   0.0000   0.0000  823.294   68.973  ?   ?   266.672   11.308 0.000000 11.30810 
1 1 1    5    1   33 o  124.338   6.1095  178.122   17.361  196.250   24.393  159.511   24.715  130.269   8.2098  117.235   9.2717 13.03397 12.38406 
1 1 1    5    1   34 o  245.008   7.5980  692.022   42.624  722.814   59.795  660.212   60.776  249.771   10.466  238.518   11.146 11.25342 15.28958 
1 1 1    5    1   35 o   69.836   6.6909   56.638   10.581   70.014   15.482   44.915   14.494   77.380   8.8891   61.421   10.681 15.95940 13.89632 
1 1 1    5    1   36 o   69.788   9.4270   57.324   14.696   57.324   14.696   0.0000   0.0000   69.788   9.4270  ?   ?  0.000000 9.426955 
1 1 1    5    1   37 f  114.569   6.2035  151.577   16.232  156.227   22.674  146.689   23.249  115.930   8.5927  112.216   9.1160 3.714302 12.52739 
1 1 1    5    1   38 o  133.295   9.0269  206.827   27.421   0.0000   0.0000  206.827   27.421  ?   ?   133.295   9.0269 0.000000 9.026936 
1 1 1    5    1   39 o  179.057   9.4333  373.971   38.585  373.971   38.585   0.0000   0.0000  179.057   9.4333  ?   ?  0.000000 9.433286 
1 1 1    5    1   40 o  132.719   8.9799  206.254   27.161  206.254   27.161   0.0000   0.0000  132.719   8.9799  ?   ?  0.000000 8.979886 
1 1 1    5    1   41 o   89.493   6.3094   93.246   12.861  100.314   17.893   85.693   18.499   92.258   8.5580   84.876   9.6803 7.381409 12.92081 
1 1 1    5    1   42 o   51.837   7.8244   32.089   9.0087   37.189   10.896   21.069   16.016   55.603   8.8437   42.221   14.099 13.38227 16.64281 
1 1 1    5    1   43 o   59.279   12.936   44.469   17.083   0.0000   0.0000   44.469   17.083  ?   ?    59.279   12.936 0.000000 12.93553 
1 1 1    5    1   44 o   74.422   11.598   68.933   19.143   0.0000   0.0000   68.933   19.143  ?   ?    74.422   11.598 0.000000 11.59834 
1 1 1    5    1   45 o  159.676   6.8396  300.852   24.978  290.416   33.574  313.789   37.381  154.837   9.5044  160.295   10.226 -5.458099 13.96084 
1 1 1    5    1   46 o  117.960   6.7445  165.020   18.162  145.338   24.010  191.349   27.769  108.727   9.7357  124.807   9.7839 -16.08046 13.80244 
1 1 1    5    1   47 o   29.903   9.6579   10.878   7.5408   15.190   8.9108  -0.0002   14.153   34.628   10.396   27.266   11.924 7.361452 15.81974 
1 1 1    5    1   48 o   57.731   8.0329   41.007   10.344   38.567   13.504   44.472   16.090   54.291   11.221   57.564   12.548 -3.273613 16.83340 
1 1 1    5    1   49 o   13.375   6.5164 -10.8661   6.4487 -14.1070   7.5104  -1.7717   12.581   13.935   6.8404   24.609   10.978 -10.67406 12.93488 
1 1 1    5    1   50 o   21.358   8.9312   2.1080   7.3173   13.598   8.7335 -24.9559   13.404   32.437   10.386   18.220   8.9818 14.21730 13.73096 
1 1 1    5    2    0 o  1596.46   36.387 29499.36  1331.71 27066.02  1883.50 31931.81  1883.15  1519.39   54.162  1653.34   49.741 -133.9489 73.53691 
1 1 1    5    2    1 o  601.535   14.605  4154.08  201.406  3982.64  284.725  4325.77  284.936  588.108   21.153  613.058   20.302 -24.95081 29.31971 
1 1 1    5    2    2 o  606.139   14.729  4218.02  204.663  4018.59  289.502  4417.27  289.373  590.726   21.413  619.502   20.404 -28.77588 29.57771 
1 1 1    5    2    3 o  769.416   18.137  6802.13  319.901  6662.91  452.155  6941.66  452.663  760.096   25.987  775.941   25.482 -15.84540 36.39604 
1 1 1    5    2    4 o  213.804   7.5509  524.836   36.951  564.214   52.300  485.588   52.214  221.537   10.327  205.432   11.129 16.10564 15.18175 
1 1 1    5    2    5 o  1134.73   26.038 14832.54  677.338 13981.98  957.655 15683.98  958.147  1097.96   38.105  1163.68   35.960 -65.71912 52.39381 
1 1 1    5    2    6 o  968.308   22.374 10786.80  496.652 10558.04  701.825 11016.27  702.919  955.610   32.082  976.313   31.447 -20.70306 44.92449 
1 1 1    5    2    7 o  1730.71   39.405 34725.27  1563.43 35482.34  2210.68 33967.71  2211.37  1739.02   55.524  1700.55   56.805 38.47192 79.43335 
1 1 1    5    2    8 o  597.074   14.437  4092.82  197.601  4070.66  278.901  4115.16  280.004  594.621   20.491  597.870   20.460 -3.248962 28.95634 
1 1 1    5    2    9 f  232.128   10.638  619.508   56.457  619.508   56.457   0.0000   0.0000  232.128   10.638  ?   ?  0.000000 10.63774 
1 1 1    5    2   10 o  705.310   16.661  5717.08  269.391  5816.12  380.034  5617.05  381.928  710.110   23.377  697.737   23.913 12.37280 33.44120 
1 1 1    5    2   11 o  650.186   21.884  4876.94  325.718  4876.94  325.718   0.0000   0.0000  650.186   21.884  ?   ?  0.000000 21.88391 
1 1 1    5    2   12 o  790.710   26.191  7241.71  474.103  7241.71  474.103   0.0000   0.0000  790.710   26.191  ?   ?  0.000000 26.19122 
1 1 1    5    2   13 f  997.758   32.766 11605.20  748.437 11605.20  748.437   0.0000   0.0000  997.758   32.766  ?   ?  0.000000 32.76575 
1 1 1    5    2   14 o  625.126   14.862  4493.37  212.981  4537.54  300.088  4448.53  302.325  626.886   20.911  620.619   21.281 6.267029 29.83523 
1 1 1    5    2   15 o  276.596   7.9342  878.314   50.257  826.071   70.163  933.364   72.023  267.999   11.447  284.933   11.047 -16.93402 15.90802 
1 1 1    5    2   16 o  753.980   25.035  6562.48  432.128   0.0000   0.0000  6562.48  432.128  ?   ?   753.980   25.035 0.000000 25.03549 
1 1 1    5    2   17 o  472.023   11.643  2556.53  125.985  2570.54  177.263  2542.23  179.089  472.790   16.380  470.151   16.642 2.638977 23.35101 
1 1 1    5    2   18 o  881.740   28.912  8971.61  583.619   0.0000   0.0000  8971.61  583.619  ?   ?   881.740   28.912 0.000000 28.91195 
1 1 1    5    2   19 o  356.130   13.384  1457.54  109.074   0.0000   0.0000  1457.54  109.074  ?   ?   356.130   13.384 0.000000 13.38398 
1 1 1    5    2   20 o  596.275   14.170  4081.23  193.687  3910.91  273.212  4253.32  274.625  582.886   20.478  607.987   19.730 -25.10168 28.43622 
1 1 1    5    2   21 o  1178.94   26.859 16023.57  725.910 15892.38  1025.90 16155.11  1027.29  1170.04   38.299  1179.78   38.033 -9.744751 53.97533 
1 1 1    5    2   22 f  139.544   5.9787  223.682   19.081  225.148   26.622  222.134   27.364  139.859   8.3413  138.895   8.6365 0.9640198 12.00694 
1 1 1    5    2   23 o  394.544   10.138  1787.48   91.623  1783.68  129.104  1791.33  130.049  393.773   14.326  394.610   14.400 -0.8373718 20.31247 
1 1 1    5    2   24 o  928.488   21.402  9944.33  455.549  9910.07  643.740  9978.68  644.748  923.422   30.451  926.641   30.393 -3.218750 43.02309 
1 1 1    5    2   25 o  917.203   21.172  9721.39  445.166  9400.36  629.039 10043.49  630.082  897.483   30.619  928.222   29.649 -30.73944 42.62097 
1 1 1    5    2   26 o  509.799   12.453  2989.76  145.540  2908.68  205.323  3071.64  206.329  501.567   17.886  515.541   17.483 -13.97357 25.01142 
1 1 1    5    2   27 o  601.840   20.496  4207.17  282.374  4207.17  282.374   0.0000   0.0000  601.840   20.496  ?   ?  0.000000 20.49644 
1 1 1    5    2   28 o   86.258   7.9893   86.202   15.619   86.202   15.619   0.0000   0.0000   86.258   7.9893  ?   ?  0.000000 7.989277 
1 1 1    5    2   29 o  237.326   7.3724  647.675   40.061  636.678   56.080  659.135   57.248  234.919   10.439  239.029   10.473 -4.110123 14.78727 
1 1 1    5    2   30 o  167.005   6.3809  320.777   24.384  296.482   33.928  346.734   35.069  160.234   9.2760  173.377   8.8527 -13.14285 12.82246 
1 1 1    5    2   31 o  582.026   14.062  3925.65  187.621  3908.49  264.537  3943.02  266.143  577.208   20.022  579.733   20.056 -2.525024 28.33953 
1 1 1    5    2   32 o  266.368   11.327  821.503   69.007   0.0000   0.0000  821.503   69.007  ?   ?   266.368   11.327 0.000000 11.32669 
1 1 1    5    2   34 o  258.203   7.7739  768.717   45.963  739.225   64.279  799.575   65.749  252.411   11.136  262.584   10.946 -10.17273 15.61524 
1 1 1    5    2   35 o  128.145   6.2574  189.343   18.327  209.866   25.796  168.426   26.041  134.622   8.4004  120.356   9.5157 14.26618 12.69316 
1 1 1    5    2   36 o   69.389   9.8202   56.808   15.185   56.808   15.185   0.0000   0.0000   69.389   9.8202  ?   ?  0.000000 9.820189 
1 1 1    5    2   37 o  300.425   8.5931  1044.45   59.120  1085.69   82.738  1001.43   84.507  305.003   11.856  292.558   12.630 12.44482 17.32283 
1 1 1    5    2   39 o   75.817   6.5192   66.842   11.221   58.699   15.989   74.745   15.751   70.245   10.229   79.774   8.7565 -9.529015 13.46538 
1 1 1    5    2   40 o  115.249   8.7751  155.633   23.010  155.633   23.010   0.0000   0.0000  115.249   8.7751  ?   ?  0.000000 8.775142 
1 1 1    5    2   41 o  140.015   8.7755  230.355   28.026  230.355   28.026   0.0000   0.0000  140.015   8.7755  ?   ?  0.000000 8.775541 
1 1 1    5    2   42 o   86.097   6.5818   86.699   12.892   94.888   16.466   73.729   20.724   89.647   8.0997   77.527   12.052 12.12030 14.52063 
1 1 1    5    2   43 o   26.518   9.3192   7.4924   7.0204   7.6308   8.2926   7.1423   13.190   27.604   10.077   31.077   12.362 -3.472733 15.94880 
1 1 1    5    2   44 o   34.213   9.9325   14.408   8.2476   14.334   10.254   14.542   13.881   34.604   11.269   36.227   13.064 -1.622707 17.25274 
1 1 1    5    2   45 o   68.516   11.460   59.190   17.365   0.0000   0.0000   59.190   17.365  ?   ?    68.516   11.460 0.000000 11.45992 
1 1 1    5    2   46 o   30.619   10.081   11.255   8.1968   6.2679   10.107   20.839   14.011   27.525   10.862   40.310   13.175 -12.78559 17.07537 
1 1 1    5    2   47 o   95.319   11.079  115.030   23.759   0.0000   0.0000  115.030   23.759  ?   ?    95.319   11.079 0.000000 11.07919 
1 1 1    5    2   48 o   25.973   9.7538   6.8530   7.8687   4.6951   9.5642   11.373   13.843   25.657   10.414   32.945   12.796 -7.287521 16.49834 
1 1 1    5    2   49 o   42.245   9.8839   23.284   9.4010   11.192   11.701   45.305   15.790   31.454   11.876   57.724   12.308 -26.26977 17.10391 
1 1 1    5    2   50 o   40.073   9.9795   21.134   9.1328   28.633   11.284   6.8909   15.551   46.315   10.823   30.821   12.963 15.49406 16.88711 
1 1 1    5    3    0 o  873.503   20.317  8772.62  406.846  8464.82  575.401  9080.34  575.333  856.124   29.361  886.966   28.332 -30.84155 40.80163 
1 1 1    5    3    1 o  967.650   22.370 10772.57  496.230 10763.30  701.961 10781.83  701.591  964.904   31.778  965.747   31.733 -0.8424072 44.90888 
1 1 1    5    3    2 o  247.421   8.0047  702.753   45.343  725.574   64.070  679.854   64.179  251.235   11.152  243.148   11.547 8.086731 16.05312 
1 1 1    5    3    3 o  737.200   17.458  6243.42  295.045  6013.55  417.362  6473.05  417.152  722.178   25.249  749.452   24.312 -27.27417 35.05111 
1 1 1    5    3    4 o  994.880   32.741 11447.40  745.706   0.0000   0.0000 11447.40  745.706  ?   ?   994.880   32.741 0.000000 32.74084 
1 1 1    5    3    5 o  283.677   8.6200  923.756   55.992  835.513   79.171  1012.06   79.198  269.517   12.851  296.767   11.664 -27.25043 17.35504 
1 1 1    5    3    6 o  1520.83   34.669 26746.96  1208.69 27016.35  1709.11 26477.43  1709.59  1521.01   49.080  1505.45   49.604 15.56006 69.78143 
1 1 1    5    3    7 o  730.107   17.259  6123.51  288.869  5937.10  407.807  6311.23  409.241  717.641   24.826  740.044   24.155 -22.40289 34.63780 
1 1 1    5    3    8 o  807.396   18.897  7493.29  349.774  7508.62  494.186  7477.91  495.127  806.640   26.762  804.965   26.869 1.675110 37.92255 
1 1 1    5    3    9 o  460.473   11.701  2434.85  123.417  2418.72  173.894  2451.22  175.189  458.521   16.571  461.595   16.583 -3.073517 23.44298 
1 1 1    5    3   10 o  812.855   18.988  7600.54  353.827  7661.36  499.522  7539.30  501.257  814.234   26.798  807.638   27.112 6.596436 38.12054 
1 1 1    5    3   11 o   77.184   5.7452   68.690   10.093   53.918   13.862   85.354   14.723   67.946   9.1305   85.934   7.5505 -17.98852 11.84805 
1 1 1    5    3   12 o  521.188   18.037  3131.45  215.180  3131.45  215.180   0.0000   0.0000  521.188   18.037  ?   ?  0.000000 18.03696 
1 1 1    5    3   13 o  697.401   23.304  5626.38  372.058  5626.38  372.058   0.0000   0.0000  697.401   23.304  ?   ?  0.000000 23.30448 
1 1 1    5    3   14 o  863.949   28.455  8661.60  562.796  8661.60  562.796   0.0000   0.0000  863.949   28.455  ?   ?  0.000000 28.45486 
1 1 1    5    3   15 o  281.578   11.647  911.791   75.022   0.0000   0.0000  911.791   75.022  ?   ?   281.578   11.647 0.000000 11.64735 
1 1 1    5    3   16 o  361.589   9.5040  1500.93   78.712  1488.24  110.134  1514.18  112.536  359.787   13.376  362.899   13.551 -3.111877 19.04085 
1 1 1    5    3   17 o  493.095   12.053  2790.00  136.246  2720.07  191.491  2861.71  193.894  486.299   17.204  498.837   16.980 -12.53784 24.17235 
1 1 1    5    3   18 o  1038.07   23.720 12398.30  564.461 12300.83  797.112 12496.33  799.429  1031.46   33.756  1039.68   33.586 -8.217651 47.61802 
1 1 1    5    3   19 o  677.252   22.660  5281.54  351.314   0.0000   0.0000  5281.54  351.314  ?   ?   677.252   22.660 0.000000 22.65986 
1 1 1    5    3   20 o  1149.87   37.385 15326.04  984.158   0.0000   0.0000 15326.04  984.158  ?   ?   1149.87   37.385 0.000000 37.38475 
1 1 1    5    3   21 o  764.783   17.814  6721.55  312.322  6839.87  440.854  6602.33  442.530  770.121   25.004  756.513   25.554 13.60797 35.75182 
1 1 1    5    3   22 o  521.055   12.644  3116.69  151.029  3055.18  212.816  3179.10  214.368  515.170   18.048  525.555   17.819 -10.38477 25.36189 
1 1 1    5    3   23 o  149.758   6.1324  257.610   21.009  262.494   29.350  252.479   30.085  151.029   8.5117  148.081   8.9034 2.947235 12.31748 
1 1 1    5    3   24 o  739.227   17.273  6290.52  292.707  6204.55  413.272  6377.07  414.630  732.130   24.659  742.325   24.398 -10.19568 34.68892 
1 1 1    5    3   25 o  325.201   8.8699  1214.89   66.064  1234.53   92.892  1194.80   93.975  327.475   12.396  322.115   12.751 5.360474 17.78378 
1 1 1    5    3   26 o  239.217   7.4056  657.416   40.563  713.377   56.936  599.735   57.804  248.975   9.9957  228.137   11.086 20.83804 14.92668 
1 1 1    5    3   27 o  133.575   6.0129  205.148   18.365  176.424   25.498  236.111   26.474  123.582   9.0633  143.156   8.1000 -19.57330 12.15533 
1 1 1    5    3   28 o  356.629   13.356  1469.18  109.003  1469.18  109.003   0.0000   0.0000  356.629   13.356  ?   ?  0.000000 13.35640 
1 1 1    5    3   29 o  437.284   15.639  2217.26  156.523  2217.26  156.523   0.0000   0.0000  437.284   15.639  ?   ?  0.000000 15.63921 
1 1 1    5    3   30 o  370.762   9.7071  1583.94   82.435  1446.26  115.732  1725.73  117.447  353.171   14.324  386.139   13.288 -32.96790 19.53830 
1 1 1    5    3   31 o  203.447   6.8716  476.241   32.003  445.739   44.525  508.839   46.029  196.405   9.9212  209.933   9.5897 -13.52771 13.79828 
1 1 1    5    3   32 o  338.232   9.1793  1319.53   71.108  1329.43   99.776  1309.31  101.368  338.478   12.882  335.803   13.194 2.674805 18.43966 
1 1 1    5    3   33 o  132.146   8.8732  202.237   26.725   0.0000   0.0000  202.237   26.725  ?   ?   132.146   8.8732 0.000000 8.873240 
1 1 1    5    3   34 o  232.413   10.649  626.320   56.589   0.0000   0.0000  626.320   56.589  ?   ?   232.413   10.649 0.000000 10.64949 
1 1 1    5    3   35 f  149.826   8.9643  260.109   30.649  260.109   30.649   0.0000   0.0000  149.826   8.9643  ?   ?  0.000000 8.964311 
1 1 1    5    3   36 o  126.579   6.2487  184.846   18.076  185.964   25.256  183.672   25.882  126.571   8.7584  125.733   9.0399 0.8379059 12.58688 
1 1 1    5    3   37 o  139.029   9.1903  224.739   29.126   0.0000   0.0000  224.739   29.126  ?   ?   139.029   9.1903 0.000000 9.190264 
1 1 1    5    3   38 o  107.541   6.1819  133.714   15.176  139.824   21.021  127.062   21.932  109.582   8.4328  104.256   9.2733 5.325584 12.53422 
1 1 1    5    3   39 o  101.744   6.2227  119.891   14.444  118.558   20.075  121.321   20.799  100.661   8.7876  101.784   9.0067 -1.122841 12.58343 
1 1 1    5    3   40 o  131.463   6.4640  200.399   19.421  177.668   25.722  230.539   29.619  123.031   9.1862  140.202   9.2674 -17.17127 13.04878 
1 1 1    5    3   41 o  123.743   8.5942  179.991   24.228  179.991   24.228   0.0000   0.0000  123.743   8.5942  ?   ?  0.000000 8.594244 
1 1 1    5    3   42 o   93.673   8.9161  104.201   18.916  104.201   18.916   0.0000   0.0000   93.673   8.9161  ?   ?  0.000000 8.916141 
1 1 1    5    3   43 o   33.720   9.8347   13.864   8.0693   11.601   9.9830   18.130   13.706   32.198   11.126   39.043   13.042 -6.844501 17.14292 
1 1 1    5    3   44 o   64.287   7.4726   49.292   10.808   58.683   13.856   34.699   17.272   69.696   8.8729   51.575   14.173 18.12085 16.72139 
1 1 1    5    3   45 o   83.621   6.9409   82.984   13.186   71.182   17.134  100.124   20.649   75.976   10.086   90.242   10.158 -14.26563 14.31471 
1 1 1    5    3   46 o   26.601   11.446   1.1495   12.615   0.0000   0.0000   1.1495   12.615  ?   ?    26.601   11.446 0.000000 11.44625 
1 1 1    5    3   47 o   42.846   13.673   24.405   15.147   0.0000   0.0000   24.405   15.147  ?   ?    42.846   13.673 0.000000 13.67339 
1 1 1    5    3   48 o  100.549   6.8859  121.368   15.776  101.623   20.625  149.213   24.492   89.580   10.226  108.999   9.9101 -19.41845 14.24039 
1 1 1    5    3   49 o   27.787   9.7158   9.1275   7.6244   10.680   9.6522   6.5515   12.433   30.123   10.890   28.806   11.805 1.317173 16.06077 
1 1 1    5    3   50 o   19.667   8.5061   0.1632   7.0373   6.7978   8.3858 -15.6361   12.941   26.061   10.003   20.003   9.6201 6.058531 13.87803 
1 1 1    5    4    0 o  592.222   14.354  4026.33  194.877  4035.90  275.916  4016.80  275.281  592.118   20.357  590.713   20.359 1.404907 28.79043 
1 1 1    5    4    1 o  501.168   12.521  2882.35  143.853  2917.00  203.553  2847.77  203.324  503.573   17.660  497.534   17.855 6.039185 25.11356 
1 1 1    5    4    2 o  656.648   15.716  4951.50  236.575  4983.25  334.753  4919.82  334.382  657.772   22.232  653.550   22.351 4.221252 31.52516 
1 1 1    5    4    3 o  950.153   22.003 10385.43  479.271 10728.18  677.819 10042.73  677.763  963.577   30.724  931.996   31.769 31.58130 44.19548 
1 1 1    5    4    4 o  943.106   21.871 10231.46  472.861  9864.43  668.853 10598.21  668.599  923.716   31.633  957.780   30.490 -34.06476 43.93457 
1 1 1    5    4    5 o  1019.38   23.524 11959.97  549.732 11640.13  777.180 12280.25  777.699  1002.90   33.852  1030.39   32.966 -27.48920 47.25187 
1 1 1    5    4    6 o  988.308   22.858 11239.25  517.870 11758.86  732.318 10719.46  732.441  1008.61   31.712  962.552   33.243 46.05511 45.94268 
1 1 1    5    4    7 o  922.261   21.410  9783.87  452.665  9428.02  639.935 10140.23  640.396  903.081   30.957  936.883   29.855 -33.80164 43.00741 
1 1 1    5    4    8 o  1039.96   23.945 12455.55  570.862 12179.48  806.358 12732.95  808.288  1025.25   34.357  1048.53   33.671 -23.28296 48.10514 
1 1 1    5    4    9 o  709.322   16.807  5782.03  273.290  5668.49  385.809  5896.38  387.175  700.970   24.045  715.011   23.653 -14.04089 33.72871 
1 1 1    5    4   10 o  724.506   17.132  6035.28  284.541  6099.01  401.581  5971.02  403.228  726.823   24.135  719.070   24.497 7.753296 34.38910 
1 1 1    5    4   11 o  524.521   18.268  3170.54  219.331  3170.54  219.331   0.0000   0.0000  524.521   18.268  ?   ?  0.000000 18.26845 
1 1 1    5    4   12 o  183.191   6.7560  385.434   28.324  369.329   39.110  403.196   41.074  179.132   9.5584  187.183   9.6040 -8.051575 13.54992 
1 1 1    5    4   13 f  448.470   15.919  2316.86  163.404  2316.86  163.404   0.0000   0.0000  448.470   15.919  ?   ?  0.000000 15.91917 
1 1 1    5    4   15 o  254.040   10.617  741.933   61.695  741.933   61.695   0.0000   0.0000  254.040   10.617  ?   ?  0.000000 10.61708 
1 1 1    5    4   16 o  745.756   17.413  6391.56  297.701  6400.95  419.276  6382.01  422.770  744.933   24.586  743.782   24.830 1.150757 34.94216 
1 1 1    5    4   17 o  123.647   5.8131  175.671   16.431  179.096   22.452  171.720   24.112  124.722   7.8929  122.058   8.6737 2.664055 11.72739 
1 1 1    5    4   18 o  1373.19   31.081 21753.15  978.419 21127.69  1382.24 22381.24  1385.15  1347.94   44.794  1387.92   43.589 -39.97546 62.50158 
1 1 1    5    4   19 o  136.689   5.9302  214.612   18.538  203.267   25.555  227.213   26.933  132.868   8.4335  140.509   8.3998 -7.640427 11.90295 
1 1 1    5    4   20 o  182.629   6.4940  382.909   27.145  360.758   37.627  406.950   39.199  177.107   9.3001  188.145   9.1154 -11.03793 13.02240 
1 1 1    5    4   21 o  914.261   29.994  9663.34  627.784   0.0000   0.0000  9663.34  627.784  ?   ?   914.261   29.994 0.000000 29.99365 
1 1 1    5    4   22 o  662.507   22.266  5061.13  337.690   0.0000   0.0000  5061.13  337.690  ?   ?   662.507   22.266 0.000000 22.26621 
1 1 1    5    4   23 o  455.343   11.345  2380.19  118.424  2378.61  166.650  2381.80  168.316  454.567   16.017  454.854   16.168 -0.2871399 22.75840 
1 1 1    5    4   24 o  444.887   11.188  2274.40  114.012  2373.43  160.469  2173.44  162.018  453.964   15.442  434.273   16.303 19.69086 22.45551 
1 1 1    5    4   25 o  169.497   6.3953  330.039   24.805  333.053   34.614  326.856   35.565  170.094   8.9080  168.471   9.2441 1.622269 12.83771 
1 1 1    5    4   26 o  444.385   11.162  2272.05  113.618  2239.53  159.883  2305.22  161.488  440.350   15.864  446.785   15.792 -6.435211 22.38401 
1 1 1    5    4   27 o  227.422   7.2337  594.393   37.665  628.906   52.633  558.166   53.923  233.683   9.8470  220.022   10.723 13.66032 14.55844 
1 1 1    5    4   28 o  331.886   8.9935  1267.24   68.362  1207.13   95.811  1329.59   97.570  323.264   12.955  339.366   12.563 -16.10208 18.04629 
1 1 1    5    4   29 o  471.401   16.634  2580.83  179.475  2580.83  179.475   0.0000   0.0000  471.401   16.634  ?   ?  0.000000 16.63392 
1 1 1    5    4   30 f  170.147   8.9527  334.064   34.797  334.064   34.797   0.0000   0.0000  170.147   8.9527  ?   ?  0.000000 8.952700 
1 1 1    5    4   31 o  145.949   6.1715  245.136   20.602  235.942   28.424  255.311   29.904  142.894   8.7185  148.651   8.8147 -5.757477 12.39808 
1 1 1    5    4   32 o   74.706   5.9320   64.523   10.076   62.750   13.560   66.709   15.055   73.373   8.2018   75.581   8.8570 -2.207512 12.07132 
1 1 1    5    4   33 o   33.356   7.4581   13.313   5.5597   13.267   7.3524   13.374   8.4963   33.420   9.2717   33.858   10.148 -0.4383087 13.74578 
1 1 1    5    4   34 o  213.469   10.010  527.896   48.850  527.896   48.850   0.0000   0.0000  213.469   10.010  ?   ?  0.000000 10.01026 
1 1 1    5    4   35 o  306.453   12.502  1093.93   87.643   0.0000   0.0000  1093.93   87.643  ?   ?   306.453   12.502 0.000000 12.50163 
1 1 1    5    4   36 o   99.775   8.9167  115.965   20.180   0.0000   0.0000  115.965   20.180  ?   ?    99.775   8.9167 0.000000 8.916739 
1 1 1    5    4   37 o   86.821   6.2736   87.258   12.402   84.347   17.429   90.244   17.652   84.888   9.0983   87.877   8.8841 -2.989700 12.71637 
1 1 1    5    4   38 o  149.244   8.9805  259.206   30.583  259.206   30.583   0.0000   0.0000  149.244   8.9805  ?   ?  0.000000 8.980458 
1 1 1    5    4   39 o   72.212   6.9097   60.818   11.299   43.928   14.222   89.726   18.606   60.455   10.651   87.295   9.4478 -26.83952 14.23734 
1 1 1    5    4   40 o   66.229   7.1314   51.426   10.657   51.794   13.444   50.804   17.481   66.008   9.1285   64.500   12.271 1.507965 15.29373 
1 1 1    5    4   41 o  209.066   7.2858  509.300   34.866  470.294   47.691  554.082   51.100  199.159   10.483  216.313   10.335 -17.15408 14.72048 
1 1 1    5    4   42 o   83.023   9.0010   82.142   16.858   82.142   16.858   0.0000   0.0000   83.023   9.0010  ?   ?  0.000000 9.001025 
1 1 1    5    4   43 o   23.131   9.5693   2.1586   8.2716   2.1586   8.2716   0.0000   0.0000   23.131   9.5693  ?   ?  0.000000 9.569263 
1 1 1    5    4   44 o  152.011   9.2508  277.370   32.084  277.370   32.084   0.0000   0.0000  152.011   9.2508  ?   ?  0.000000 9.250793 
1 1 1    5    4   45 o   36.496   9.9028   16.728   8.4943   2.9018   10.534   42.437   14.364   25.783   10.744   57.853   11.235 -32.07024 15.54546 
1 1 1    5    4   46 o   72.813   7.1949   63.529   11.853   54.152   15.274   77.723   18.793   65.592   10.513   78.688   10.695 -13.09583 14.99635 
1 1 1    5    4   47 o  108.078   10.789  147.036   26.375   0.0000   0.0000  147.036   26.375  ?   ?   108.078   10.789 0.000000 10.78939 
1 1 1    5    4   48 o   40.904   13.700   22.549   15.120   0.0000   0.0000   22.549   15.120  ?   ?    40.904   13.700 0.000000 13.69950 
1 1 1    5    4   49 o   76.045   12.543   78.183   21.105   0.0000   0.0000   78.183   21.105  ?   ?    76.045   12.543 0.000000 12.54350 
1 1 1    5    5    0 f  781.370   26.053  7041.72  466.027  7041.72  466.027   0.0000   0.0000  781.370   26.053  ?   ?  0.000000 26.05332 
1 1 1    5    5    1 o  263.054   8.1418  794.311   49.039  751.071   69.608  836.918   69.097  255.566   11.914  269.854   11.194 -14.28798 16.34753 
1 1 1    5    5    2 o  997.724   23.011 11455.65  526.315 11414.04  744.518 11497.21  744.124  993.365   32.739  997.020   32.601 -3.654480 46.20200 
1 1 1    5    5    3 o  755.622   17.800  6560.13  308.337  6557.55  436.216  6562.72  435.894  754.147   25.267  754.450   25.239 -0.3025513 35.71304 
1 1 1    5    5    4 o  753.070   17.766  6515.80  306.708  6507.17  433.912  6524.43  433.590  751.251   25.231  752.257   25.178 -1.005920 35.64471 
1 1 1    5    5    5 o  640.198   15.419  4706.21  226.286  4880.12  320.164  4532.62  319.871  651.025   21.482  627.283   22.279 23.74176 30.94893 
1 1 1    5    5    6 o  652.329   15.688  4886.80  234.602  5000.02  331.647  4773.41  331.910  658.879   21.988  643.680   22.528 15.19861 31.47957 
1 1 1    5    5    7 f  1028.90   23.753 12190.25  560.253 12131.14  792.130 12249.41  792.505  1023.46   33.808  1028.49   33.658 -5.029053 47.70606 
1 1 1    5    5    8 o  1188.52   27.276 16297.75  743.178 16530.79  1050.75 16064.47  1051.27  1192.54   38.485  1175.33   39.071 17.20850 54.84254 
1 1 1    5    5    9 o  816.131   19.093  7662.24  357.213  7394.85  504.083  7931.96  506.274  799.747   27.536  828.528   26.690 -28.78076 38.34804 
1 1 1    5    5   10 f  507.749   17.923  2969.64  208.299  2969.64  208.299   0.0000   0.0000  507.749   17.923  ?   ?  0.000000 17.92340 
1 1 1    5    5   11 o  271.261   8.2396  844.995   51.179  815.203   71.515  876.269   73.272  266.172   11.749  275.992   11.607 -9.820221 16.51546 
1 1 1    5    5   12 f  595.836   14.423  4082.00  197.008  4152.58  277.045  4009.81  280.206  599.742   20.179  589.203   20.778 10.53851 28.96393 
1 1 1    5    5   13 o  1107.55   36.535 14347.20  926.359   0.0000   0.0000 14347.20  926.359  ?   ?   1107.55   36.535 0.000000 36.53505 
1 1 1    5    5   14 o  895.291   20.608  9236.80  422.966  8869.62  596.035  9609.28  600.317  874.291   29.782  910.412   28.800 -36.12073 41.42932 
1 1 1    5    5   15 o  437.151   15.494  2198.52  155.028  2198.52  155.028   0.0000   0.0000  437.151   15.494  ?   ?  0.000000 15.49412 
1 1 1    5    5   16 o  493.729   17.073  2804.07  192.951  2804.07  192.951   0.0000   0.0000  493.729   17.073  ?   ?  0.000000 17.07309 
1 1 1    5    5   17 o  752.666   17.595  6507.47  303.591  6596.55  427.299  6416.66  431.416  756.615   24.668  746.121   25.259 10.49445 35.30632 
1 1 1    5    5   18 o  742.130   17.262  6325.50  293.685  6161.82  413.489  6492.14  417.202  731.290   24.700  750.723   24.274 -19.43274 34.63113 
1 1 1    5    5   19 o  1052.82   24.020 12756.67  579.741 12507.07  818.255 13008.26  821.510  1039.72   34.377  1060.53   33.834 -20.80261 48.23377 
1 1 1    5    5   20 o  586.313   13.984  3946.23  187.954  3831.87  264.401  4063.06  267.237  576.955   20.021  594.171   19.646 -17.21600 28.05017 
1 1 1    5    5   21 o  954.888   21.901 10495.07  479.416 10291.61  676.612 10700.20  679.391  943.027   31.342  961.725   30.855 -18.69769 43.98125 
1 1 1    5    5   22 o  801.596   26.560  7426.69  487.396   0.0000   0.0000  7426.69  487.396  ?   ?   801.596   26.560 0.000000 26.55994 
1 1 1    5    5   23 o  356.971   13.547  1466.08  110.655   0.0000   0.0000  1466.08  110.655  ?   ?   356.971   13.547 0.000000 13.54651 
1 1 1    5    5   24 o  648.822   15.363  4843.73  228.512  4808.45  322.129  4879.46  324.210  644.845   21.822  649.600   21.802 -4.755005 30.84711 
1 1 1    5    5   25 o  416.833   10.620  1997.57  101.394  1973.48  142.449  2022.31  144.355  413.682   15.046  418.773   15.061 -5.091003 21.28903 
1 1 1    5    5   26 o  704.274   16.578  5726.53  267.660  5620.17  377.461  5834.10  379.605  694.696   23.737  707.954   23.422 -13.25842 33.34693 
1 1 1    5    5   27 o  414.810   10.591  1980.68  100.631  1954.98  141.283  2007.14  143.367  411.228   15.012  416.680   15.033 -5.451691 21.24538 
1 1 1    5    5   28 f  317.196   8.8073  1157.57   63.981  1258.01   89.539  1052.79   91.456  330.191   11.848  301.764   13.253 28.42682 17.77683 
1 1 1    5    5   29 o  232.127   7.3204  619.706   38.906  615.011   54.046  624.755   56.051  230.875   10.237  232.655   10.537 -1.780045 14.69065 
1 1 1    5    5   30 o  208.134   6.9466  498.310   33.098  465.844   45.903  533.470   47.769  200.842   10.001  215.003   9.7168 -14.16049 13.94420 
1 1 1    5    5   31 o  255.350   10.784  753.911   62.984  753.911   62.984   0.0000   0.0000  255.350   10.784  ?   ?  0.000000 10.78385 
1 1 1    5    5   32 o  372.006   13.863  1609.53  118.019  1609.53  118.019   0.0000   0.0000  372.006   13.863  ?   ?  0.000000 13.86322 
1 1 1    5    5   33 o  100.594   8.1365  117.336   18.603  117.336   18.603   0.0000   0.0000  100.594   8.1365  ?   ?  0.000000 8.136543 
1 1 1    5    5   34 o  399.753   10.350  1849.77   94.769  1737.14  132.628  1967.28  135.464  385.289   15.045  410.389   14.421 -25.10034 20.84027 
1 1 1    5    5   35 o  193.823   10.013  435.851   44.340   0.0000   0.0000  435.851   44.340  ?   ?   193.823   10.013 0.000000 10.01304 
1 1 1    5    5   36 o  129.632   9.1024  195.281   26.878   0.0000   0.0000  195.281   26.878  ?   ?   129.632   9.1024 0.000000 9.102431 
1 1 1    5    5   37 o   95.714   9.0500  106.980   19.622   0.0000   0.0000  106.980   19.622  ?   ?    95.714   9.0500 0.000000 9.050016 
1 1 1    5    5   38 o   39.003   7.9677   18.232   6.8831   19.719   9.6731   16.707   9.7964   40.394   10.388   37.436   10.812 2.957390 14.99387 
1 1 1    5    5   39 o  122.249   8.4905  174.398   23.647  174.398   23.647   0.0000   0.0000  122.249   8.4905  ?   ?  0.000000 8.490496 
1 1 1    5    5   40 o  128.571   6.4453  191.815   18.937  159.855   24.976  235.029   29.042  116.510   9.4316  141.568   8.9954 -25.05805 13.03348 
1 1 1    5    5   41 o   74.639   6.9643   65.315   11.779   53.133   15.277   83.169   18.495   66.307   10.392   83.453   9.8578 -17.14547 14.32352 
1 1 1    5    5   42 o   50.503   8.2463   30.674   9.2179   31.417   11.634   29.422   15.108   50.519   10.393   48.321   13.246 2.197182 16.83677 
1 1 1    5    5   43 o  145.910   9.0995  253.770   30.285  253.770   30.285   0.0000   0.0000  145.910   9.0995  ?   ?  0.000000 9.099496 
1 1 1    5    5   44 o   87.317   9.1793   92.119   18.100   92.119   18.100   0.0000   0.0000   87.317   9.1793  ?   ?  0.000000 9.179280 
1 1 1    5    5   45 o  152.321   9.3596  281.360   32.525  281.360   32.525   0.0000   0.0000  152.321   9.3596  ?   ?  0.000000 9.359603 
1 1 1    5    5   46 o   80.388   7.0203   77.183   12.808   84.983   16.505   65.377   20.306   83.477   8.7546   70.610   13.024 12.86682 15.69333 
1 1 1    5    5   47 o   98.671   6.8345  116.201   15.364  107.882   20.013  128.141   23.976   93.379   9.4803  101.017   10.507 -7.637939 14.15140 
1 1 1    5    5   48 o   50.493   8.6586   31.956   9.6619   33.149   12.054   29.813   16.159   50.357   10.768   46.154   14.030 4.202450 17.68619 
1 1 1    5    5   49 o   21.315   9.9393  -8.2402   11.904   0.0000   0.0000  -8.2402   11.904  ?   ?    21.315   9.9393 0.000000 9.939252 
1 1 1    5    6    0 o  589.774   20.325  4004.35  274.389  4004.35  274.389   0.0000   0.0000  589.774   20.325  ?   ?  0.000000 20.32500 
1 1 1    5    6    1 o   72.063   8.6980   60.424   14.079   60.424   14.079   0.0000   0.0000   72.063   8.6980  ?   ?  0.000000 8.698011 
1 1 1    5    6    2 o  144.243   6.5174  239.046   21.495  243.937   30.579  234.268   30.222  145.545   9.2120  142.614   9.2948 2.931412 13.08641 
1 1 1    5    6    3 o  519.083   12.884  3092.35  153.320  2984.54  217.094  3199.63  216.561  509.268   18.627  527.397   17.938 -18.12897 25.85977 
1 1 1    5    6    4 o  940.582   21.780 10177.35  469.635 10055.03  664.326 10299.55  664.001  932.654   31.115  944.037   30.723 -11.38348 43.72676 
1 1 1    5    6    5 o  382.153   10.287  1676.56   90.042  1711.62  127.608  1641.79  127.070  385.842   14.452  377.858   14.698 7.983795 20.61283 
1 1 1    5    6    6 o  886.381   20.648  9037.24  419.562  9028.68  593.532  9045.78  593.169  883.909   29.332  884.758   29.286 -0.8489380 41.44875 
1 1 1    5    6    7 o  289.268   8.7160  960.626   57.733  902.099   81.644  1019.16   81.649  280.049   12.751  297.757   11.986 -17.70798 17.49981 
1 1 1    5    6    8 o  839.553   19.660  8109.39  378.388  7850.02  534.861  8369.27  535.381  823.882   28.361  850.953   27.481 -27.07111 39.49111 
1 1 1    5    6    9 o  311.913   12.833  1119.06   91.565  1119.06   91.565   0.0000   0.0000  311.913   12.833  ?   ?  0.000000 12.83293 
1 1 1    5    6   10 o  805.670   18.938  7474.64  349.771  7522.27  493.555  7426.59  495.754  805.955   26.750  800.717   27.047 5.238647 38.04065 
1 1 1    5    6   11 o  378.035   10.201  1641.74   88.322  1635.99  123.606  1647.74  126.250  376.962   14.330  378.285   14.586 -1.322998 20.44697 
1 1 1    5    6   12 o  861.615   28.741  8623.92  566.893   0.0000   0.0000  8623.92  566.893  ?   ?   861.615   28.741 0.000000 28.74066 
1 1 1    5    6   13 o  354.013   9.6576  1439.42   78.304  1498.77  109.008  1376.15  112.554  360.930   13.197  345.722   14.232 15.20767 19.40884 
1 1 1    5    6   14 o  364.589   9.7236  1526.37   81.198  1480.91  112.805  1575.26  116.970  358.788   13.740  370.051   13.813 -11.26266 19.48290 
1 1 1    5    6   15 o  927.133   21.350  9894.22  453.770  9771.18  639.182 10019.25  644.303  918.883   30.385  930.528   30.244 -11.64435 42.87144 
1 1 1    5    6   16 o  1077.70   35.023 13450.72  864.123 13450.72  864.123   0.0000   0.0000  1077.70   35.023  ?   ?  0.000000 35.02308 
1 1 1    5    6   17 o  212.158   9.5989  517.303   46.564  517.303   46.564   0.0000   0.0000  212.158   9.5989  ?   ?  0.000000 9.598938 
1 1 1    5    6   18 f  614.025   20.608  4338.83  289.666  4338.83  289.666   0.0000   0.0000  614.025   20.608  ?   ?  0.000000 20.60763 
1 1 1    5    6   19 o  444.329   11.167  2266.44  113.654  2255.80  158.801  2277.61  162.734  442.956   15.663  445.067   15.976 -2.111877 22.37309 
1 1 1    5    6   20 o  468.461   11.573  2518.15  124.285  2407.35  173.995  2633.57  177.592  457.479   16.618  478.558   16.211 -21.07852 23.21583 
1 1 1    5    6   21 o  1380.42   31.210 22037.16  987.641 20915.74  1394.90 23164.52  1398.58  1337.43   45.562  1408.87   43.354 -71.44385 62.89309 
1 1 1    5    6   22 o  932.723   21.462 10022.03  458.906  9897.92  647.430 10147.35  650.563  924.051   30.605  935.714   30.368 -11.66296 43.11531 
1 1 1    5    6   23 o  556.830   19.222  3575.90  244.996   0.0000   0.0000  3575.90  244.996  ?   ?   556.830   19.222 0.000000 19.22155 
1 1 1    5    6   24 o  472.218   16.787  2571.79  181.434   0.0000   0.0000  2571.79  181.434  ?   ?   472.218   16.787 0.000000 16.78685 
1 1 1    5    6   25 o  256.775   7.6834  757.418   45.177  701.146   62.866  817.508   64.964  246.733   11.143  266.511   10.655 -19.77809 15.41733 
1 1 1    5    6   26 o  733.009   17.244  6209.79  289.766  6207.71  408.410  6211.89  411.187  729.468   24.457  729.630   24.618 -0.1618042 34.70185 
1 1 1    5    6   27 o  510.789   12.505  3006.33  146.427  2918.84  205.729  3096.16  208.457  501.608   17.920  516.739   17.623 -15.13040 25.13341 
1 1 1    5    6   28 o  415.262   10.691  1986.89  101.687  2108.95  142.562  1860.47  145.086  426.889   14.589  400.578   15.831 26.31100 21.52784 
1 1 1    5    6   29 o  402.004   10.383  1862.77   95.606  1862.14  133.908  1863.43  136.545  400.847   14.597  400.899   14.883 -0.5249023E-01 20.84645 
1 1 1    5    6   30 o  414.711   15.013  1997.28  142.495  1997.28  142.495   0.0000   0.0000  414.711   15.013  ?   ?  0.000000 15.01318 
1 1 1    5    6   31 o  240.625   7.4716  666.600   41.165  626.141   57.049  710.547   59.457  232.652   10.725  247.917   10.485 -15.26482 14.99920 
1 1 1    5    6   32 o  117.302   8.1685  159.222   21.828  159.222   21.828   0.0000   0.0000  117.302   8.1685  ?   ?  0.000000 8.168484 
1 1 1    5    6   33 o  294.504   11.793  1006.69   79.456  1006.69   79.456   0.0000   0.0000  294.504   11.793  ?   ?  0.000000 11.79280 
1 1 1    5    6   34 o  377.596   9.9304  1649.45   85.885  1559.54  119.907  1744.18  123.075  365.327   14.345  386.596   13.910 -21.26965 19.98172 
1 1 1    5    6   35 o  148.910   6.3151  255.606   21.509  259.053   29.366  251.616   31.592  149.555   8.6016  147.235   9.4091 2.319855 12.74828 
1 1 1    5    6   36 o  204.607   7.1066  483.145   33.283  506.385   45.962  457.523   48.260  208.890   9.6239  198.255   10.658 10.63522 14.35997 
1 1 1    5    6   37 o  153.509   9.5556  274.251   33.460   0.0000   0.0000  274.251   33.460  ?   ?   153.509   9.5556 0.000000 9.555593 
1 1 1    5    6   38 f  173.673   10.171  352.409   40.318   0.0000   0.0000  352.409   40.318  ?   ?   173.673   10.171 0.000000 10.17114 
1 1 1    5    6   39 o   46.984   8.3738   26.388   8.6885   18.345   10.311   46.091   16.137   39.017   11.036   61.609   11.856 -22.59207 16.19751 
1 1 1    5    6   40 o   64.497   7.5051   48.971   10.890   43.464   13.592   58.845   18.198   60.024   10.245   69.580   11.832 -9.555840 15.65092 
1 1 1    5    6   41 o   44.241   8.7894   23.727   8.5999   23.223   10.806   24.596   14.203   43.401   10.882   44.652   13.055 -1.251034 16.99544 
1 1 1    5    6   42 o   93.721   6.7019  102.881   14.304  102.350   18.472  103.675   22.606   92.773   8.7904   92.518   10.866 0.2548218 13.97611 
1 1 1    5    6   43 o  142.245   6.6394  237.007   21.591  201.596   28.787  282.535   32.642  129.546   9.7653  153.784   9.3026 -24.23750 13.48706 
1 1 1    5    6   44 o  194.892   7.2606  448.359   32.382  410.155   43.779  494.509   48.117  183.572   10.446  201.611   10.447 -18.03920 14.77344 
1 1 1    5    6   45 o   86.112   7.0622   88.231   13.819   80.309   17.796  100.262   21.932   80.777   9.8111   89.686   10.890 -8.908569 14.65787 
1 1 1    5    6   46 o   47.456   11.312   29.160   12.132   29.160   12.132   0.0000   0.0000   47.456   11.312  ?   ?  0.000000 11.31197 
1 1 1    5    6   47 o   21.222   9.0326   0.9122   7.7011   0.9122   7.7011   0.0000   0.0000   21.222   9.0326  ?   ?  0.000000 9.032559 
1 1 1    5    6   48 o   55.784   7.8579   38.353   9.7708   36.172   12.737   41.470   15.231   52.525   10.934   55.466   12.301 -2.941105 16.45801 
1 1 1    5    6   49 o   21.297   9.3093  -0.3339   8.6169  -0.3339   8.6169   0.0000   0.0000   21.297   9.3093  ?   ?  0.000000 9.309256 
1 1 1    5    7    0 o  593.578   20.428  4057.32  277.559  4057.32  277.559   0.0000   0.0000  593.578   20.428  ?   ?  0.000000 20.42799 
1 1 1    5    7    1 o  861.892   28.539  8580.50  563.112  8580.50  563.112   0.0000   0.0000  861.892   28.539  ?   ?  0.000000 28.53924 
1 1 1    5    7    2 o  588.868   20.308  3992.65  273.734  3992.65  273.734   0.0000   0.0000  588.868   20.308  ?   ?  0.000000 20.30779 
1 1 1    5    7    3 o  566.333   13.840  3682.04  179.678  3494.05  254.484  3868.91  253.722  550.838   20.187  579.806   19.115 -28.96765 27.80099 
1 1 1    5    7    4 o  742.029   24.896  6350.61  422.892  6350.61  422.892   0.0000   0.0000  742.029   24.896  ?   ?  0.000000 24.89574 
1 1 1    5    7    5 o  513.796   12.789  3030.12  150.639  3080.63  213.298  2979.86  212.773  517.394   18.011  508.821   18.271 8.572937 25.65550 
1 1 1    5    7    6 o  519.350   12.943  3096.33  154.100  2961.31  218.294  3230.45  217.569  507.128   18.809  529.809   17.939 -22.68085 25.99262 
1 1 1    5    7    7 o  913.094   21.224  9598.76  444.262  9844.67  628.697  9353.49  627.867  922.287   29.775  898.741   30.519 23.54596 42.63691 
1 1 1    5    7    8 o  324.598   13.213  1212.01   98.114  1212.01   98.114   0.0000   0.0000  324.598   13.213  ?   ?  0.000000 13.21279 
1 1 1    5    7    9 o  523.357   13.079  3146.27  156.922  2980.47  221.786  3312.47  222.056  508.416   19.063  536.177   18.092 -27.76044 26.28106 
1 1 1    5    7   10 o  601.707   14.632  4162.69  201.830  4048.95  284.638  4277.70  286.231  592.103   21.003  608.718   20.541 -16.61487 29.37807 
1 1 1    5    7   11 o  602.797   20.918  4197.91  288.629   0.0000   0.0000  4197.91  288.629  ?   ?   602.797   20.918 0.000000 20.91843 
1 1 1    5    7   12 o  454.285   11.652  2371.75  121.246  2345.90  169.807  2398.64  173.178  451.212   16.444  456.243   16.585 -5.030579 23.35525 
1 1 1    5    7   13 o  612.209   14.706  4307.87  206.393  4147.67  289.799  4472.77  294.016  599.479   21.120  622.654   20.626 -23.17548 29.52156 
1 1 1    5    7   14 o   88.754   5.8747   90.719   11.886   86.825   15.966   95.561   17.801   86.624   8.1351   90.862   8.6504 -4.238640 11.87474 
1 1 1    5    7   15 o  1923.98   43.668 43106.90  1926.05 42197.26  2720.89 44020.50  2726.82  1886.68   62.997  1928.28   61.766 -41.60059 88.22502 
1 1 1    5    7   16 o  146.322   6.2092  245.917   20.781  236.264   27.849  258.045   31.215  143.281   8.5170  149.719   9.1381 -6.438782 12.49178 
1 1 1    5    7   17 o  761.672   17.640  6663.69  308.015  6403.07  432.609  6931.63  438.652  745.373   25.355  775.667   24.700 -30.29407 35.39701 
1 1 1    5    7   18 o  789.769   25.962  7190.55  469.413  7190.55  469.413   0.0000   0.0000  789.769   25.962  ?   ?  0.000000 25.96250 
1 1 1    5    7   19 o  559.116   18.984  3597.06  242.970  3597.06  242.970   0.0000   0.0000  559.116   18.984  ?   ?  0.000000 18.98376 
1 1 1    5    7   20 o  450.540   11.386  2330.69  117.503  2407.65  163.914  2249.34  168.530  457.576   15.649  442.163   16.656 15.41302 22.85441 
1 1 1    5    7   21 o  260.734   10.782  781.441   64.308  781.441   64.308   0.0000   0.0000  260.734   10.782  ?   ?  0.000000 10.78218 
1 1 1    5    7   22 o  595.784   14.175  4078.19  193.603  3875.11  271.837  4287.22  275.797  579.665   20.489  609.875   19.753 -30.20935 28.45965 
1 1 1    5    7   23 o  472.974   11.729  2569.35  127.176  2513.13  178.116  2627.81  181.643  466.997   16.664  477.554   16.617 -10.55716 23.53366 
1 1 1    5    7   24 o  166.753   6.4144  319.447   24.475  302.280   33.577  338.908   35.750  162.014   9.0768  171.574   9.1221 -9.560349 12.86857 
1 1 1    5    7   25 o  308.609   12.453  1097.52   87.919   0.0000   0.0000  1097.52   87.919  ?   ?   308.609   12.453 0.000000 12.45279 
1 1 1    5    7   26 o  370.993   14.078  1589.15  119.516   0.0000   0.0000  1589.15  119.516  ?   ?   370.993   14.078 0.000000 14.07829 
1 1 1    5    7   27 o  350.369   9.3750  1412.48   75.233  1374.49  104.897  1452.72  107.959  344.954   13.290  354.647   13.303 -9.692810 18.80358 
1 1 1    5    7   28 o  260.998   11.340  786.456   67.685   0.0000   0.0000  786.456   67.685  ?   ?   260.998   11.340 0.000000 11.33953 
1 1 1    5    7   29 o  106.214   5.8355  129.909   14.154  125.060   19.321  135.526   20.795  103.971   8.1718  108.227   8.4484 -4.256157 11.75383 
1 1 1    5    7   30 o  136.026   6.1170  212.951   19.026  226.016   26.084  198.098   27.812  139.929   8.1670  130.821   9.3352 9.107758 12.40347 
1 1 1    5    7   31 o  321.219   8.9431  1189.68   65.791  1243.72   91.569  1132.00   94.589  327.616   12.214  312.235   13.245 15.38104 18.01666 
1 1 1    5    7   32 o   68.336   8.1010   54.525   12.444   54.525   12.444   0.0000   0.0000   68.336   8.1010  ?   ?  0.000000 8.100971 
1 1 1    5    7   33 o  270.719   11.205  850.063   69.388  850.063   69.388   0.0000   0.0000  270.719   11.205  ?   ?  0.000000 11.20494 
1 1 1    5    7   35 o  108.891   8.2003  137.584   20.320  137.584   20.320   0.0000   0.0000  108.891   8.2003  ?   ?  0.000000 8.200329 
1 1 1    5    7   36 o   50.331   6.6953   29.692   7.5337   26.670   9.8967   33.855   11.618   47.172   9.4810   53.223   9.8856 -6.050823 13.69720 
1 1 1    5    7   37 o  238.680   7.5677  658.591   41.355  582.406   56.428  746.993   60.784  223.347   11.055  253.231   10.493 -29.88408 15.24241 
1 1 1    5    7   38 o   97.255   6.4125  109.602   14.217   95.333   18.471  130.345   22.270   90.164   9.0587  105.507   9.3024 -15.34313 12.98442 
1 1 1    5    7   39 o   34.114   12.898   10.318   13.810   0.0000   0.0000   10.318   13.810  ?   ?    34.114   12.898 0.000000 12.89769 
1 1 1    5    7   40 o   59.677   13.031   44.139   17.326   0.0000   0.0000   44.139   17.326  ?   ?    59.677   13.031 0.000000 13.03063 
1 1 1    5    7   41 o  144.812   6.6377  244.254   21.977  232.765   29.363  258.886   33.137  140.344   9.1769  147.712   9.8421 -7.367325 13.45673 
1 1 1    5    7   42 o  100.623   6.5847  118.491   15.106  115.492   19.678  122.794   23.570   98.546   8.8032  100.968   10.328 -2.421295 13.57102 
1 1 1    5    7   43 o  109.611   6.5312  140.907   16.337  131.889   21.654  152.823   24.891  104.925   9.0922  112.652   9.7337 -7.726707 13.31959 
1 1 1    5    7   44 o  101.316   6.7070  121.094   15.490  117.915   20.490  125.335   23.664   98.781   9.1523  101.158   10.350 -2.376404 13.81649 
1 1 1    5    7   45 o   56.176   7.8784   38.265   9.8673   43.598   12.869   30.657   15.371   59.195   9.8278   48.124   13.426 11.07102 16.63887 
1 1 1    5    7   46 o   65.928   7.3088   52.290   10.861   53.287   14.465   51.003   16.444   65.292   9.9802   62.831   11.851 2.461178 15.49379 
1 1 1    5    7   47 o   69.691   9.6389   60.769   14.988   60.769   14.988   0.0000   0.0000   69.691   9.6389  ?   ?  0.000000 9.638905 
1 1 1    5    7   48 o   15.432   7.2588  -6.3198   6.5859  -6.3198   6.5859   0.0000   0.0000   15.432   7.2588  ?   ?  0.000000 7.258784 
1 1 1    5    7   49 o   59.652   10.824   46.639   14.256   46.639   14.256   0.0000   0.0000   59.652   10.824  ?   ?  0.000000 10.82371 
1 1 1    5    8    0 o  567.300   13.818  3695.36  179.699  3695.36  179.699   0.0000   0.0000  567.300   13.818  ?   ?  0.000000 13.81763 
1 1 1    5    8    1 o  240.533   11.015  665.267   60.577  665.267   60.577   0.0000   0.0000  240.533   11.015  ?   ?  0.000000 11.01507 
1 1 1    5    8    2 o  482.037   17.247  2673.80  190.276  2673.80  190.276   0.0000   0.0000  482.037   17.247  ?   ?  0.000000 17.24666 
1 1 1    5    8    3 o  476.936   17.113  2617.48  186.805  2617.48  186.805   0.0000   0.0000  476.936   17.113  ?   ?  0.000000 17.11325 
1 1 1    5    8    4 o  307.076   8.8696  1082.52   62.372  1090.44   88.631  1074.74   87.790  307.957   12.581  305.730   12.553 2.226898 17.77204 
1 1 1    5    8    5 o  1107.63   25.468 14150.33  646.692 13912.52  914.956 14387.73  914.166  1094.12   36.530  1112.93   35.878 -18.81799 51.20186 
1 1 1    5    8    6 o  578.088   14.106  3838.37  186.933  3754.96  264.775  3921.26  263.954  570.797   20.267  583.392   19.765 -12.59491 28.30899 
1 1 1    5    8    7 o  234.358   11.117  631.837   59.556  631.837   59.556   0.0000   0.0000  234.358   11.117  ?   ?  0.000000 11.11693 
1 1 1    5    8    8 o   65.383   6.1843   49.462   9.1593   53.023   13.115   46.072   12.797   67.427   8.6862   62.706   9.1740 4.721279 12.63377 
1 1 1    5    8    9 o  315.727   9.1701  1144.94   66.302  1162.86   93.790  1127.05   93.739  317.873   12.898  312.913   13.097 4.960083 18.38117 
1 1 1    5    8   10 o  737.472   24.948  6300.23  421.168   0.0000   0.0000  6300.23  421.168  ?   ?   737.472   24.948 0.000000 24.94802 
1 1 1    5    8   11 o  507.795   12.750  2964.61  148.304  2898.13  208.686  3032.44  210.796  501.274   18.190  512.813   17.959 -11.53845 25.56177 
1 1 1    5    8   12 o  343.197   9.5624  1352.78   75.160  1270.99  105.171  1438.14  107.451  332.282   13.837  353.548   13.281 -21.26672 19.17942 
1 1 1    5    8   13 o  868.290   20.252  8681.64  403.109  8693.99  568.065  8669.11  572.121  866.457   28.638  865.138   28.888 1.318787 40.67745 
1 1 1    5    8   14 o  772.360   18.069  6858.12  319.922  6709.45  449.467  7010.79  455.468  762.346   25.756  779.344   25.528 -16.99860 36.26323 
1 1 1    5    8   15 o  613.554   14.692  4322.06  206.648  4255.00  289.314  4391.90  295.264  607.923   20.790  617.624   20.884 -9.701416 29.46825 
1 1 1    5    8   16 o  1069.11   24.600 13155.75  602.914 13383.42  849.318 12924.47  856.020  1075.64   34.488  1056.76   35.385 18.87683 49.41179 
1 1 1    5    8   17 o  413.994   10.801  1967.41  102.421  2094.44  141.763  1828.71  148.136  426.913   14.506  398.741   16.240 28.17203 21.77527 
1 1 1    5    8   18 o  1414.58   31.932 23105.51  1035.50 22423.96  1460.92 23793.61  1467.94  1387.39   45.997  1429.75   44.842 -42.35315 64.23820 
1 1 1    5    8   19 o  427.834   15.174  2104.52  148.584  2104.52  148.584   0.0000   0.0000  427.834   15.174  ?   ?  0.000000 15.17352 
1 1 1    5    8   20 f  324.923   12.377  1213.53   92.024  1213.53   92.024   0.0000   0.0000  324.923   12.377  ?   ?  0.000000 12.37709 
1 1 1    5    8   21 o  665.901   22.233  5114.74  338.916  5114.74  338.916   0.0000   0.0000  665.901   22.233  ?   ?  0.000000 22.23276 
1 1 1    5    8   22 o  358.398   9.6209  1475.11   78.975  1518.67  109.501  1427.90  114.010  363.356   13.168  352.218   14.149 11.13873 19.32796 
1 1 1    5    8   23 o  724.355   17.018  6042.63  282.589  6001.55  397.329  6084.68  401.995  719.789   24.113  724.725   24.230 -4.936462 34.18433 
1 1 1    5    8   24 o   46.236   6.1361   24.953   6.3435   30.084   8.5578   18.695   9.4505   50.640   7.6065   39.614   10.309 11.02686 12.81144 
1 1 1    5    8   25 o  443.301   11.145  2261.25  113.171  2151.76  158.045  2376.47  162.129  431.539   16.004  453.627   15.614 -22.08789 22.35854 
1 1 1    5    8   26 o  316.480   12.765  1155.85   92.421   0.0000   0.0000  1155.85   92.421  ?   ?   316.480   12.765 0.000000 12.76492 
1 1 1    5    8   27 o  588.506   20.453  4036.98  275.510   0.0000   0.0000  4036.98  275.510  ?   ?   588.506   20.453 0.000000 20.45257 
1 1 1    5    8   28 f  175.828   6.5600  355.520   26.396  344.636   36.065  368.076   38.736  172.845   9.1343  178.597   9.4953 -5.752274 13.17553 
1 1 1    5    8   29 o  176.880   6.6082  359.890   26.748  367.574   36.579  351.059   39.214  178.497   8.9680  174.312   9.8534 4.184677 13.32345 
1 1 1    5    8   30 o   39.224   6.6018   18.161   5.7257   22.437   7.6073   12.574   8.6961   43.495   7.9212   33.148   10.332 10.34707 13.01895 
1 1 1    5    8   31 o  234.148   10.301  634.078   55.160  634.078   55.160   0.0000   0.0000  234.148   10.301  ?   ?  0.000000 10.30143 
1 1 1    5    8   32 o  238.456   7.5040  655.173   40.969  628.976   56.382  684.480   59.634  233.031   10.582  243.081   10.728 -10.04988 15.06852 
1 1 1    5    8   33 o  211.744   10.495  519.886   50.786   0.0000   0.0000  519.886   50.786  ?   ?   211.744   10.495 0.000000 10.49515 
1 1 1    5    8   34 o  123.004   6.1213  174.445   17.207  181.206   23.232  166.231   25.609  125.093   8.1456  119.580   9.4180 5.513557 12.45187 
1 1 1    5    8   35 o  174.691   9.1165  353.746   36.382  353.746   36.382   0.0000   0.0000  174.691   9.1165  ?   ?  0.000000 9.116506 
1 1 1    5    8   36 o  134.034   8.4619  208.463   25.868  208.463   25.868   0.0000   0.0000  134.034   8.4619  ?   ?  0.000000 8.461918 
1 1 1    5    8   37 o   81.211   6.3251   76.474   11.683   75.871   14.956   77.417   18.712   80.573   8.2119   80.958   10.316 -0.3849945 13.18555 
1 1 1    5    8   38 o   87.271   6.6640   88.463   13.231   81.789   17.703   96.910   19.916   83.332   9.4326   90.722   9.7278 -7.390045 13.55007 
1 1 1    5    8   39 o   93.644   6.4645  101.897   13.793   96.991   18.487  108.056   20.714   90.770   9.0026   95.697   9.5703 -4.926636 13.13921 
1 1 1    5    8   40 o   31.874   11.492   10.345   10.741   0.0000   0.0000   10.345   10.741  ?   ?    31.874   11.492 0.000000 11.49238 
1 1 1    5    8   41 o  136.526   9.9919  221.884   31.056   0.0000   0.0000  221.884   31.056  ?   ?   136.526   9.9919 0.000000 9.991890 
1 1 1    5    8   42 o   11.657   5.6872  -9.0336   4.9570  -3.5206   6.0659 -20.1167   8.6007   16.307   7.4162   14.106   6.9970 2.201468 10.19598 
1 1 1    5    8   43 o  134.428   6.6766  212.071   20.511  198.108   27.424  229.798   30.899  128.472   9.3762  138.112   9.8234 -9.640701 13.57987 
1 1 1    5    8   44 o   36.205   9.3072   16.352   7.7669   15.159   9.9654   18.199   12.397   35.122   11.077   38.308   12.384 -3.186283 16.61477 
1 1 1    5    8   45 o   73.648   7.0876   64.781   11.819   59.174   15.492   72.587   18.279   68.966   10.098   76.109   10.778 -7.142654 14.76939 
1 1 1    5    8   46 o  122.316   6.8318  177.842   19.081  160.583   25.329  200.486   29.013  114.105   9.7772  127.347   10.019 -13.24253 13.99889 
1 1 1    5    8   47 o   61.198   7.7535   45.734   10.634   42.907   13.832   49.820   16.629   57.630   10.868   61.322   12.258 -3.692593 16.38201 
1 1 1    5    8   48 o   41.275   11.471   22.804   11.243   22.804   11.243   0.0000   0.0000   41.275   11.471  ?   ?  0.000000 11.47063 
1 1 1    5    8   49 o   28.926   10.310   9.8209   8.6182   9.8209   8.6182   0.0000   0.0000   28.926   10.310  ?   ?  0.000000 10.31028 
1 1 1    5    9    0 o  102.250   5.9707  120.292   13.935  120.292   13.935   0.0000   0.0000  102.250   5.9707  ?   ?  0.000000 5.970741 
1 1 1    5    9    1 o  418.671   10.787  2012.90  103.447  2012.90  103.447   0.0000   0.0000  418.671   10.787  ?   ?  0.000000 10.78716 
1 1 1    5    9    2 o  787.629   26.272  7168.62  473.694  7168.62  473.694   0.0000   0.0000  787.629   26.272  ?   ?  0.000000 26.27151 
1 1 1    5    9    3 o  668.124   22.683  5149.66  346.921  5149.66  346.921   0.0000   0.0000  668.124   22.683  ?   ?  0.000000 22.68321 
1 1 1    5    9    4 o  853.939   28.367  8439.25  554.544  8439.25  554.544   0.0000   0.0000  853.939   28.367  ?   ?  0.000000 28.36695 
1 1 1    5    9    5 o  791.151   18.572  7202.34  336.835  7041.08  477.190  7362.47  475.526  780.183   26.720  797.995   26.029 -17.81165 37.30238 
1 1 1    5    9    6 o  884.934   20.603  9022.45  417.969  9016.85  591.664  9028.02  590.532  881.878   29.307  882.450   29.232 -0.5722656 41.39313 
1 1 1    5    9    7 o  257.102   11.563  760.564   67.974  760.564   67.974   0.0000   0.0000  257.102   11.563  ?   ?  0.000000 11.56251 
1 1 1    5    9    8 o  522.563   13.043  3137.85  156.254  2923.11  221.563  3350.33  220.396  503.267   19.240  539.088   17.858 -35.82065 26.25059 
1 1 1    5    9    9 o  398.483   15.046  1829.03  137.197   0.0000   0.0000  1829.03  137.197  ?   ?   398.483   15.046 0.000000 15.04585 
1 1 1    5    9   10 o  351.228   9.7775  1417.13   78.649  1481.91  111.442  1352.85  111.012  358.811   13.573  342.742   14.159 16.06882 19.61391 
1 1 1    5    9   11 o  624.301   15.141  4481.63  216.689  4384.89  306.398  4578.43  306.492  616.118   21.727  629.687   21.263 -13.56848 30.40024 
1 1 1    5    9   12 o  936.880   21.762 10117.75  467.387 10063.33  659.880 10172.53  662.097  931.189   30.955  936.257   30.890 -5.068115 43.73132 
1 1 1    5    9   13 o  570.294   13.964  3735.02  182.562  3711.91  256.439  3758.78  259.960  567.649   19.736  571.204   19.883 -3.555420 28.01521 
1 1 1    5    9   14 o  413.991   10.886  1967.74  103.222  2037.24  143.921  1894.12  148.125  420.942   14.938  405.778   15.955 15.16400 21.85624 
1 1 1    5    9   15 o  687.237   16.444  5423.96  259.061  5623.70  363.047  5216.73  369.782  698.807   22.693  672.828   24.013 25.97882 33.03873 
1 1 1    5    9   16 o  886.312   29.003  9065.26  588.504  9065.26  588.504   0.0000   0.0000  886.312   29.003  ?   ?  0.000000 29.00340 
1 1 1    5    9   17 o  745.441   17.276  6382.75  295.227  6087.27  413.728  6689.30  421.405  726.745   24.870  761.992   24.155 -35.24622 34.66924 
1 1 1    5    9   18 o  392.145   10.399  1765.32   93.398  1886.04  128.801  1631.46  135.632  405.106   13.890  376.589   15.745 28.51682 20.99626 
1 1 1    5    9   19 o  500.684   12.320  2877.07  141.411  2821.95  196.567  2936.21  203.587  495.253   17.340  505.163   17.607 -9.910034 24.71210 
1 1 1    5    9   20 o  544.502   13.351  3404.23  166.650  3507.42  232.426  3295.05  239.070  551.963   18.394  534.822   19.532 17.14105 26.83005 
1 1 1    5    9   21 o  778.193   25.703  7001.48  457.907  7001.48  457.907   0.0000   0.0000  778.193   25.703  ?   ?  0.000000 25.70319 
1 1 1    5    9   22 o  260.878   10.815  782.723   64.541  782.723   64.541   0.0000   0.0000  260.878   10.815  ?   ?  0.000000 10.81540 
1 1 1    5    9   23 o  554.595   13.495  3537.28  171.574  3549.48  239.926  3524.51  245.454  554.347   18.907  552.276   19.417 2.070496 27.10215 
1 1 1    5    9   24 o  394.057   10.288  1785.44   92.856  1782.42  128.853  1788.69  133.932  393.150   14.321  393.751   14.864 -0.6003723 20.64045 
1 1 1    5    9   25 o  151.138   6.3143  262.582   21.829  258.205   29.413  267.950   32.571  149.685   8.6079  152.419   9.3668 -2.733871 12.72134 
1 1 1    5    9   26 o  168.343   6.5311  325.792   25.157  329.588   34.009  321.206   37.384  169.121   8.8024  166.841   9.8175 2.279358 13.18580 
1 1 1    5    9   28 o  190.141   10.081  417.483   43.784   0.0000   0.0000  417.483   43.784  ?   ?   190.141   10.081 0.000000 10.08087 
1 1 1    5    9   29 o  319.854   12.985  1184.90   95.018   0.0000   0.0000  1184.90   95.018  ?   ?   319.854   12.985 0.000000 12.98548 
1 1 1    5    9   30 o  385.111   14.201  1723.25  125.162  1723.25  125.162   0.0000   0.0000  385.111   14.201  ?   ?  0.000000 14.20139 
1 1 1    5    9   31 o  311.148   8.7327  1116.50   62.228  1062.15   85.950  1176.38   90.212  302.529   12.420  318.418   12.382 -15.88928 17.53748 
1 1 1    5    9   32 o   55.032   9.6061   35.961   11.678   0.0000   0.0000   35.961   11.678  ?   ?    55.032   9.6061 0.000000 9.606060 
1 1 1    5    9   33 o  232.334   7.4735  622.319   39.753  610.830   54.339  635.548   58.310  229.568   10.352  234.037   10.898 -4.469009 15.03099 
1 1 1    5    9   34 o   95.147   6.0508  104.544   13.130  112.414   17.508   94.430   19.847   98.441   7.8226   89.839   9.7952 8.601830 12.53549 
1 1 1    5    9   35 o   90.515   6.0635   94.702   12.509  111.929   16.709   72.733   18.869   98.242   7.4752   78.463   10.774 19.77988 13.11359 
1 1 1    5    9   36 o  180.862   6.8205  377.595   28.228  337.501   37.929  427.377   42.264  170.339   9.7538  191.775   9.6443 -21.43643 13.71676 
1 1 1    5    9   37 o   98.510   8.2030  113.092   18.357  113.092   18.357   0.0000   0.0000   98.510   8.2030  ?   ?  0.000000 8.203038 
1 1 1    5    9   38 o   55.706   10.287   37.347   12.653   37.347   12.653   0.0000   0.0000   55.706   10.287  ?   ?  0.000000 10.28667 
1 1 1    5    9   39 o  161.132   6.8251  301.350   25.154  300.929   33.913  301.866   37.503  160.180   9.2750  160.019   10.278 0.1613617 13.84411 
1 1 1    5    9   40 o  185.363   9.7420  405.720   41.252  405.720   41.252   0.0000   0.0000  185.363   9.7420  ?   ?  0.000000 9.741994 
1 1 1    5    9   41 o  164.149   6.8922  314.581   25.878  304.857   34.809  326.595   38.692  160.273   9.5168  165.459   10.251 -5.185684 13.98764 
1 1 1    5    9   42 o   46.008   12.400   26.734   13.372   0.0000   0.0000   26.734   13.372  ?   ?    46.008   12.400 0.000000 12.39979 
1 1 1    5    9   43 o   17.691   8.2666  -7.4954   8.3046   0.0000   0.0000  -7.4954   8.3046  ?   ?    17.691   8.2666 0.000000 8.266591 
1 1 1    5    9   44 o   17.939   7.7737  -0.4864   5.8999  -0.7613   7.3822  -0.0004   9.8158   19.874   8.6531   23.315   10.065 -3.440113 13.27320 
1 1 1    5    9   45 o   68.844   7.3080   56.864   11.358   70.649   14.878   37.612   17.583   76.157   8.6766   52.772   14.217 23.38487 16.65538 
1 1 1    5    9   46 o   38.335   9.3633   18.614   8.1567   21.002   10.655   15.234   12.677   40.270   11.157   35.534   12.520 4.736122 16.77030 
1 1 1    5    9   47 o   51.919   10.284   34.692   11.807   34.692   11.807   0.0000   0.0000   51.919   10.284  ?   ?  0.000000 10.28361 
1 1 1    5    9   48 o   90.936   9.4068  103.934   19.327  103.934   19.327   0.0000   0.0000   90.936   9.4068  ?   ?  0.000000 9.406763 
1 1 1    5   10    0 o  1240.71   28.399 17824.04  807.746 17661.94  1141.21 17986.77  1143.44  1228.00   40.594  1239.45   40.296 -11.44543 57.19862 
1 1 1    5   10    1 o  582.719   14.152  3901.70  189.056  3901.70  189.056   0.0000   0.0000  582.719   14.152  ?   ?  0.000000 14.15245 
1 1 1    5   10    2 o  182.718   6.8149  383.424   28.496  383.424   28.496   0.0000   0.0000  182.718   6.8149  ?   ?  0.000000 6.814939 
1 1 1    5   10    3 o  736.833   24.757  6277.21  417.585  6277.21  417.585   0.0000   0.0000  736.833   24.757  ?   ?  0.000000 24.75674 
1 1 1    5   10    4 o  369.455   14.224  1570.93  120.244  1570.93  120.244   0.0000   0.0000  369.455   14.224  ?   ?  0.000000 14.22372 
1 1 1    5   10    5 o  419.190   15.569  2023.58  149.349  2023.58  149.349   0.0000   0.0000  419.190   15.569  ?   ?  0.000000 15.56856 
1 1 1    5   10    6 o  479.880   17.259  2654.52  189.562  2654.52  189.562   0.0000   0.0000  479.880   17.259  ?   ?  0.000000 17.25948 
1 1 1    5   10    7 o  307.415   8.9041  1085.44   62.684  1058.21   89.414  1111.76   87.903  303.190   12.894  310.832   12.361 -7.641907 17.86171 
1 1 1    5   10    8 o  358.879   13.908  1482.98  114.207   0.0000   0.0000  1482.98  114.207  ?   ?   358.879   13.908 0.000000 13.90807 
1 1 1    5   10    9 f  444.612   11.487  2271.89  116.988  2346.62  166.087  2198.30  164.812  451.300   16.079  436.727   16.491 14.57343 23.03285 
1 1 1    5   10   10 o  610.388   14.821  4283.63  207.385  4377.29  294.100  4191.00  292.481  615.755   20.865  602.422   21.212 13.33301 29.75367 
1 1 1    5   10   11 o  486.757   12.343  2722.57  137.622  2822.14  194.915  2623.58  194.339  495.009   17.203  477.174   17.797 17.83466 24.75196 
1 1 1    5   10   12 o  708.076   16.865  5763.46  273.763  6125.88  387.041  5400.59  387.277  728.701   23.199  683.851   24.744 44.85095 33.91848 
1 1 1    5   10   13 o  509.316   12.787  2979.31  149.175  3044.98  209.879  2912.26  212.068  514.419   17.824  503.003   18.422 11.41663 25.63347 
1 1 1    5   10   14 o  676.673   16.178  5258.45  250.958  5326.88  352.930  5188.48  356.919  680.063   22.670  671.078   23.236 8.984802 32.46247 
1 1 1    5   10   15 o  666.008   15.948  5093.13  243.493  5192.69  341.301  4989.93  347.484  671.575   22.199  658.201   23.065 13.37390 32.01245 
1 1 1    5   10   16 o  534.323   13.260  3276.49  162.424  3426.44  226.214  3116.92  233.357  545.827   18.104  520.407   19.595 25.41937 26.67816 
1 1 1    5   10   17 o  323.758   13.393  1205.11   99.191   0.0000   0.0000  1205.11   99.191  ?   ?   323.758   13.393 0.000000 13.39342 
1 1 1    5   10   18 f  643.969   22.137  4777.80  326.322   0.0000   0.0000  4777.80  326.322  ?   ?   643.969   22.137 0.000000 22.13747 
1 1 1    5   10   19 o  226.847   7.4666  590.781   38.776  632.547   52.095  538.893   58.066  234.615   9.7068  216.375   11.750 18.23956 15.24107 
1 1 1    5   10   20 o  291.683   8.3845  976.731   56.006  940.046   76.230  1019.76   82.557  285.935   11.654  297.794   12.118 -11.85962 16.81284 
1 1 1    5   10   21 o  155.181   6.4487  276.647   22.891  290.571   30.445  258.537   34.720  158.926   8.3861  149.742   10.175 9.183777 13.18529 
1 1 1    5   10   22 o  338.372   13.574  1318.40  105.080   0.0000   0.0000  1318.40  105.080  ?   ?   338.372   13.574 0.000000 13.57407 
1 1 1    5   10   23 o  658.701   22.140  5029.25  333.848  5029.25  333.848   0.0000   0.0000  658.701   22.140  ?   ?  0.000000 22.14007 
1 1 1    5   10   24 o  263.019   10.883  796.702   65.476  796.702   65.476   0.0000   0.0000  263.019   10.883  ?   ?  0.000000 10.88268 
1 1 1    5   10   25 o  104.772   5.9505  126.367   14.233  131.522   18.888  119.593   21.652  106.737   7.7724  101.575   9.4054 5.162315 12.20134 
1 1 1    5   10   26 o  550.872   13.470  3501.47  170.102  3506.64  237.547  3496.03  243.693  549.214   18.895  548.164   19.423 1.050293 27.09790 
1 1 1    5   10   27 o  204.318   7.0174  480.067   32.820  456.448   44.435  508.419   48.684  198.912   9.7745  209.906   10.147 -10.99403 14.08935 
1 1 1    5   10   28 f  329.456   9.1622  1250.14   69.132  1276.80   95.261  1220.47  100.481  332.262   12.529  324.597   13.533 7.664490 18.44223 
1 1 1    5   10   30 o  292.796   12.476  994.251   83.548   0.0000   0.0000  994.251   83.548  ?   ?   292.796   12.476 0.000000 12.47575 
1 1 1    5   10   31 o  340.046   13.662  1345.57  106.285   0.0000   0.0000  1345.57  106.285  ?   ?   340.046   13.662 0.000000 13.66223 
1 1 1    5   10   32 o  241.901   10.505  677.975   58.117  677.975   58.117   0.0000   0.0000  241.901   10.505  ?   ?  0.000000 10.50513 
1 1 1    5   10   33 f   96.669   6.0137  107.867   13.261  113.314   17.740  100.968   19.963   98.847   7.8945   93.014   9.4953 5.832527 12.34843 
1 1 1    5   10   34 o  179.031   6.8200  369.609   27.939  385.464   37.787  350.487   41.498  182.422   9.0641  173.618   10.475 8.803680 13.85228 
1 1 1    5   10   35 o   65.032   6.4169   49.168   9.4420   42.710   12.034   59.510   15.229   60.122   9.0085   71.064   9.5928 -10.94204 13.15958 
1 1 1    5   10   36 o   73.049   6.3486   61.938   10.526   44.366   13.401   90.244   17.008   61.078   9.9101   87.915   8.5466 -26.83721 13.08642 
1 1 1    5   10   37 o  112.447   6.5388  146.389   16.783  163.630   22.666  125.467   24.970  118.538   8.3954  103.173   10.713 15.36491 13.61069 
1 1 1    5   10   38 o  103.178   8.7824  124.729   20.576  124.729   20.576   0.0000   0.0000  103.178   8.7824  ?   ?  0.000000 8.782359 
1 1 1    5   10   40 o   61.628   9.7710   45.798   13.344   45.798   13.344   0.0000   0.0000   61.628   9.7710  ?   ?  0.000000 9.770959 
1 1 1    5   10   41 o   84.954   6.5960   84.546   12.745   77.392   17.110   93.465   19.104   80.339   9.4721   88.335   9.5873 -7.996109 13.47730 
1 1 1    5   10   42 o   17.897   7.6263   0.1512   5.5010   1.7976   7.8288  -1.4545   7.7314   22.334   9.2809   20.035   8.7861 2.299662 12.78007 
1 1 1    5   10   43 o  115.513   6.6937  157.065   17.649  148.994   23.769  166.984   26.350  111.081   9.4230  117.340   9.8876 -6.259521 13.65864 
1 1 1    5   10   45 o   65.708   11.260   54.951   16.351   0.0000   0.0000   54.951   16.351  ?   ?    65.708   11.260 0.000000 11.25998 
1 1 1    5   10   46 o   44.874   8.0441   24.867   7.9710   22.311   10.379   28.542   12.446   41.504   10.805   46.631   11.671 -5.126171 15.90467 
1 1 1    5   10   47 o   79.566   9.3989   79.234   16.813   79.234   16.813   0.0000   0.0000   79.566   9.3989  ?   ?  0.000000 9.398865 
1 1 1    5   11    0 o  246.644   7.7013  698.593   43.491  755.615   60.698  638.433   62.346  256.335   10.350  235.481   11.585 20.85391 15.53508 
1 1 1    5   11    1 o  196.639   6.9683  444.088   31.362  488.922   43.633  396.168   45.110  206.191   9.2545  185.448   10.656 20.74312 14.11354 
1 1 1    5   11    2 o  632.103   15.091  4595.48  218.680  4595.48  218.680   0.0000   0.0000  632.103   15.091  ?   ?  0.000000 15.09113 
1 1 1    5   11    3 o  706.046   16.780  5738.23  271.592  5738.23  271.592   0.0000   0.0000  706.046   16.780  ?   ?  0.000000 16.77974 
1 1 1    5   11    4 o  254.824   11.380  747.251   66.313  747.251   66.313   0.0000   0.0000  254.824   11.380  ?   ?  0.000000 11.38041 
1 1 1    5   11    5 o  758.913   25.533  6676.02  443.576  6676.02  443.576   0.0000   0.0000  758.913   25.533  ?   ?  0.000000 25.53262 
1 1 1    5   11    6 o  179.805   9.9895  372.304   41.014  372.304   41.014   0.0000   0.0000  179.805   9.9895  ?   ?  0.000000 9.989469 
1 1 1    5   11    8 o  221.916   7.5015  565.602   38.108  604.738   54.776  528.893   53.050  229.268   10.449  214.345   10.831 14.92236 15.05020 
1 1 1    5   11    9 o  248.531   7.9569  709.335   45.276  737.022   64.926  683.127   63.169  253.109   11.217  243.650   11.340 9.459030 15.95104 
1 1 1    5   11   10 o  421.442   11.045  2040.24  106.615  2083.76  151.589  1997.64  149.976  425.468   15.568  416.553   15.734 8.915405 22.13407 
1 1 1    5   11   11 o  894.749   20.834  9217.11  427.337  9391.33  605.156  9043.81  603.538  900.745   29.346  883.760   29.833 16.98474 41.84705 
1 1 1    5   11   12 o  793.855   18.667  7245.27  339.707  7307.92  480.958  7182.89  479.880  795.659   26.405  788.779   26.577 6.879456 37.46368 
1 1 1    5   11   13 o  402.350   10.712  1858.48   98.720  1977.23  139.156  1738.17  140.071  414.738   14.659  388.735   15.751 26.00366 21.51681 
1 1 1    5   11   14 o  667.223   15.984  5111.90  244.488  5230.82  344.544  4991.28  346.984  674.005   22.330  658.279   23.029 15.72650 32.07705 
1 1 1    5   11   15 o  750.347   24.986  6488.55  429.198  6488.55  429.198   0.0000   0.0000  750.347   24.986  ?   ?  0.000000 24.98632 
1 1 1    5   11   16 o  398.756   10.540  1825.32   96.262  1857.74  132.955  1789.61  139.554  402.020   14.450  394.488   15.462 7.531342 21.16266 
1 1 1    5   11   17 o  501.611   12.402  2887.57  142.611  2832.29  197.565  2947.71  206.070  496.192   17.395  506.173   17.787 -9.980957 24.87890 
1 1 1    5   11   18 o  639.744   15.188  4700.64  222.741  4605.00  310.480  4802.07  319.731  632.210   21.454  645.583   21.635 -13.37317 30.46830 
1 1 1    5   11   19 o  1314.02   30.069 19971.83  905.772 20033.84  1275.87 19908.83  1286.10  1309.48   42.559  1305.10   43.045 4.380005 60.53217 
1 1 1    5   11   20 o  365.594   13.463  1537.39  112.639  1537.39  112.639   0.0000   0.0000  365.594   13.463  ?   ?  0.000000 13.46270 
1 1 1    5   11   21 o  467.241   11.751  2509.00  125.767  2482.87  174.110  2537.50  181.867  464.220   16.386  469.224   16.935 -5.003906 23.56499 
1 1 1    5   11   22 o  114.293   6.0252  150.246   15.731  141.778   20.642  161.977   24.295  110.847   8.1810  118.445   9.0153 -7.597733 12.17395 
1 1 1    5   11   23 o  830.653   19.462  7978.55  370.592  8008.50  520.156  7947.68  528.129  828.213   27.434  824.761   27.973 3.451965 39.18076 
1 1 1    5   11   24 o  338.834   9.2345  1320.12   71.663  1257.11   98.203  1391.91  104.813  330.126   13.002  347.370   13.186 -17.24411 18.51794 
1 1 1    5   11   25 f  715.346   24.075  5986.85  394.236  5986.85  394.236   0.0000   0.0000  715.346   24.075  ?   ?  0.000000 24.07464 
1 1 1    5   11   26 o   47.020   8.1738   26.140   8.4911   26.140   8.4911   0.0000   0.0000   47.020   8.1738  ?   ?  0.000000 8.173846 
1 1 1    5   11   27 o  130.079   6.1469  194.710   18.278  179.322   24.271  214.870   27.781  124.582   8.5502  136.380   8.9351 -11.79813 12.36703 
1 1 1    5   11   28 f  189.550   9.3141  414.642   40.349  414.642   40.349   0.0000   0.0000  189.550   9.3141  ?   ?  0.000000 9.314063 
1 1 1    5   11   29 o  473.865   12.113  2598.13  131.482  2739.33  182.744  2446.59  189.316  484.669   16.471  457.196   18.099 27.47241 24.47179 
1 1 1    5   11   30 o  163.583   6.6292  308.148   24.808  331.788   33.237  278.408   37.279  169.495   8.5819  154.907   10.561 14.58734 13.60805 
1 1 1    5   11   31 o  348.397   14.010  1414.36  111.670   0.0000   0.0000  1414.36  111.670  ?   ?   348.397   14.010 0.000000 14.01042 
1 1 1    5   11   32 o  187.288   10.406  406.933   44.500   0.0000   0.0000  406.933   44.500  ?   ?   187.288   10.406 0.000000 10.40551 
1 1 1    5   11   33 o   33.284   7.0470   13.237   5.2092   10.382   6.8602   17.124   8.0057   29.949   9.1494   37.760   9.3085 -7.811563 13.05220 
1 1 1    5   11   34 o   53.492   6.6166   33.443   7.9410   34.160   9.9904   32.211   13.087   53.771   8.3775   51.683   11.356 2.088337 14.11196 
1 1 1    5   11   35 o  115.019   6.2987  152.795   16.545  143.249   21.738  165.939   25.507  110.985   8.6112  119.345   9.3989 -8.360062 12.74724 
1 1 1    5   11   36 o   78.936   6.7038   72.376   12.016   69.808   16.086   75.617   18.075   77.040   9.2960   80.056   10.071 -3.016335 13.70548 
1 1 1    5   11   37 o  124.613   6.5244  179.755   18.573  162.374   24.831  201.828   27.984  117.818   9.2683  131.407   9.3505 -13.58931 13.16556 
1 1 1    5   11   38 f   93.173   6.5247  100.889   13.848  104.765   18.480   95.924   20.915   94.481   8.6270   89.911   10.335 4.570030 13.46225 
1 1 1    5   11   39 o  131.685   6.6311  201.619   19.954  188.223   26.621  218.794   30.143  126.376   9.2531  136.110   9.7245 -9.734901 13.42334 
1 1 1    5   11   40 o   27.161   10.121   6.8674   8.4378   6.8674   8.4378   0.0000   0.0000   27.161   10.121  ?   ?  0.000000 10.12062 
1 1 1    5   11   41 o   68.379   9.4790   56.421   14.460   56.421   14.460   0.0000   0.0000   68.379   9.4790  ?   ?  0.000000 9.478963 
1 1 1    5   11   42 o  140.038   9.3833  234.922   29.949  234.922   29.949   0.0000   0.0000  140.038   9.3833  ?   ?  0.000000 9.383267 
1 1 1    5   11   43 o   24.473   8.8816   6.0976   6.4285   4.3938   9.0610   7.8244   9.1220   25.441   10.204   28.193   10.519 -2.751432 14.65513 
1 1 1    5   11   44 o   61.805   10.646   48.012   14.540   48.012   14.540   0.0000   0.0000   61.805   10.646  ?   ?  0.000000 10.64629 
1 1 1    5   11   45 o   36.465   8.6277   16.637   7.0989   14.103   9.0562   20.675   11.433   33.670   10.551   40.012   11.717 -6.341866 15.76716 
1 1 1    5   12    0 o  295.327   11.869  1003.66   80.189  1003.66   80.189   0.0000   0.0000  295.327   11.869  ?   ?  0.000000 11.86862 
1 1 1    5   12    1 o  567.385   13.669  3701.43  177.788  3445.42  250.242  3962.36  252.636  546.086   20.023  585.933   18.833 -39.84692 27.48820 
1 1 1    5   12    2 o  372.034   9.8445  1590.13   83.887  1498.08  117.553  1685.65  119.744  360.637   14.247  382.652   13.673 -22.01520 19.74620 
1 1 1    5   12    3 o  549.634   13.451  3473.00  169.488  3473.00  169.488   0.0000   0.0000  549.634   13.451  ?   ?  0.000000 13.45134 
1 1 1    5   12    4 o  805.922   18.812  7487.44  347.565  7487.44  347.565   0.0000   0.0000  805.922   18.812  ?   ?  0.000000 18.81240 
1 1 1    5   12    5 o  408.686   15.253  1924.17  142.649  1924.17  142.649   0.0000   0.0000  408.686   15.253  ?   ?  0.000000 15.25251 
1 1 1    5   12    7 o  257.182   11.570  761.131   68.039  761.131   68.039   0.0000   0.0000  257.182   11.570  ?   ?  0.000000 11.56999 
1 1 1    5   12    8 o   38.930   8.5838   18.072   7.4541   18.072   7.4541   0.0000   0.0000   38.930   8.5838  ?   ?  0.000000 8.583755 
1 1 1    5   12    9 o  273.533   11.981  860.667   74.944  860.667   74.944   0.0000   0.0000  273.533   11.981  ?   ?  0.000000 11.98069 
1 1 1    5   12   10 o  1090.70   35.870 13825.00  895.661 13825.00  895.661   0.0000   0.0000  1090.70   35.870  ?   ?  0.000000 35.87000 
1 1 1    5   12   11 o  256.131   8.1258  753.138   47.652  749.077   68.534  756.940   66.301  255.220   11.745  256.590   11.299 -1.369980 16.29786 
1 1 1    5   12   12 o  1162.21   26.693 15565.91  711.176 15268.96  1006.89 15861.52  1004.62  1147.18   38.341  1169.55   37.519 -22.37000 53.64391 
1 1 1    5   12   13 o  528.633   13.172  3207.07  159.621  3149.76  226.307  3263.81  225.173  523.212   18.899  532.656   18.468 -9.444824 26.42431 
1 1 1    5   12   14 o  494.691   12.459  2809.85  141.179  2792.22  199.077  2827.70  200.243  492.709   17.654  495.834   17.645 -3.125336 24.95967 
1 1 1    5   12   15 o  416.552   10.920  1991.97  104.188  1982.78  145.981  2001.52  148.746  415.273   15.361  417.215   15.579 -1.941376 21.87854 
1 1 1    5   12   16 o  1113.98   36.288 14385.53  925.473 14385.53  925.473   0.0000   0.0000  1113.98   36.288  ?   ?  0.000000 36.28836 
1 1 1    5   12   17 o  853.339   19.861  8374.89  388.530  8391.68  545.171  8357.55  553.860  852.342   27.939  850.485   28.448 1.856873 39.87281 
1 1 1    5   12   18 o  552.104   13.786  3500.35  174.486  3776.19  242.187  3202.66  251.604  572.731   18.470  527.071   20.864 45.65973 27.86523 
1 1 1    5   12   19 o  316.276   13.302  1150.89   96.230   0.0000   0.0000  1150.89   96.230  ?   ?   316.276   13.302 0.000000 13.30191 
1 1 1    5   12   20 o  891.542   20.768  9164.18  424.450  9233.75  595.479  9092.34  605.165  891.935   29.162  884.798   29.878 7.137146 41.75082 
1 1 1    5   12   21 o  211.616   11.079  515.771   53.560   0.0000   0.0000  515.771   53.560  ?   ?   211.616   11.079 0.000000 11.07926 
1 1 1    5   12   22 o  342.722   9.2356  1349.78   72.495  1214.05   98.545  1509.87  107.027  324.568   13.272  362.064   12.915 -37.49646 18.51922 
1 1 1    5   12   23 o  157.521   10.101  286.337   36.284   0.0000   0.0000  286.337   36.284  ?   ?   157.521   10.101 0.000000 10.10107 
1 1 1    5   12   24 o  589.019   14.212  4002.11  191.904  3903.00  267.377  4107.41  275.595  579.488   20.158  594.447   20.253 -14.95868 28.57495 
1 1 1    5   12   25 o  110.284   6.1363  140.034   15.453  161.419   20.255  110.255   23.902  118.311   7.5068   97.261   10.908 21.04958 13.24106 
1 1 1    5   12   26 o  251.219   7.9626  726.080   45.799  785.027   61.900  654.774   68.080  260.899   10.370  237.887   12.528 23.01289 16.26321 
1 1 1    5   12   27 o  168.821   8.9095  328.835   34.359  328.835   34.359   0.0000   0.0000  168.821   8.9095  ?   ?  0.000000 8.909484 
1 1 1    5   12   28 o  336.954   12.875  1315.23   99.267  1315.23   99.267   0.0000   0.0000  336.954   12.875  ?   ?  0.000000 12.87459 
1 1 1    5   12   29 o   74.326   6.0263   63.882   10.180   79.978   13.369   41.670   15.705   83.100   7.0854   58.975   12.024 24.12474 13.95669 
1 1 1    5   12   30 o  284.315   12.507  938.763   81.315   0.0000   0.0000  938.763   81.315  ?   ?   284.315   12.507 0.000000 12.50654 
1 1 1    5   12   31 o  199.492   7.1155  458.586   32.489  450.756   43.683  468.279   48.602  197.334   9.6858  200.953   10.588 -3.618851 14.34966 
1 1 1    5   12   32 o  126.489   6.3025  184.476   18.218  188.855   24.195  178.743   27.683  127.712   8.3092  123.979   9.8205 3.733055 12.86410 
1 1 1    5   12   33 o  287.293   12.689  962.547   83.364   0.0000   0.0000  962.547   83.364  ?   ?   287.293   12.689 0.000000 12.68897 
1 1 1    5   12   34 o  195.937   10.865  447.095   48.611   0.0000   0.0000  447.095   48.611  ?   ?   195.937   10.865 0.000000 10.86484 
1 1 1    5   12   35 o  101.490   6.4630  119.146   14.959  110.087   19.958  130.760   22.597   97.099   9.0708  105.826   9.4126 -8.726563 13.07200 
1 1 1    5   12   36 o   36.907   8.4818   16.403   7.0256   19.939   9.3399   11.796   10.662   40.611   10.080   33.288   11.498 7.322281 15.29082 
1 1 1    5   12   37 o  124.270   6.5782  178.915   18.673  175.628   24.877  183.158   28.261  122.576   8.9141  124.896   9.9528 -2.319733 13.36110 
1 1 1    5   12   38 o  144.805   6.8005  243.463   22.512  245.512   30.168  240.889   33.817  144.673   9.1429  142.823   10.400 1.849854 13.84717 
1 1 1    5   12   39 o   46.910   7.8666   26.332   8.1604   27.953   10.899   24.264   12.311   47.802   10.253   44.338   11.875 3.463722 15.68876 
1 1 1    5   12   40 o  218.463   7.7590  559.289   38.796  553.426   52.707  566.222   57.315  215.192   10.718  216.946   11.566 -1.753922 15.76864 
1 1 1    5   12   41 o   91.661   6.7427   98.632   14.069   77.126   18.807  125.964   21.201   79.594   10.568  102.704   9.0988 -23.10995 13.94509 
1 1 1    5   12   42 o   41.717   8.7202   21.405   8.0706   24.481   10.836   17.572   12.095   44.122   10.801   37.933   12.229 6.188992 16.31650 
1 1 1    5   12   43 o   18.879   8.0984   0.0196   6.2779   0.4503   7.0686  -1.5887   13.660   20.283   8.6441   26.456   11.638 -6.172886 14.49693 
1 1 1    5   12   44 o   16.463   8.0705 -19.2029   10.347   0.0000   0.0000 -19.2029   10.347  ?   ?    16.463   8.0705 0.000000 8.070544 
1 1 1    5   13    0 o  378.728   14.029  1651.47  121.590  1651.47  121.590   0.0000   0.0000  378.728   14.029  ?   ?  0.000000 14.02881 
1 1 1    5   13    1 o  396.138   14.508  1807.13  131.530  1807.13  131.530   0.0000   0.0000  396.138   14.508  ?   ?  0.000000 14.50823 
1 1 1    5   13    2 o  207.871   7.0895  496.258   33.734  523.252   46.859  467.216   48.604  213.288   9.6083  201.441   10.562 11.84630 14.27845 
1 1 1    5   13    3 o  609.013   20.684  4284.37  288.362  4284.37  288.362   0.0000   0.0000  609.013   20.684  ?   ?  0.000000 20.68442 
1 1 1    5   13    4 o  288.687   8.3911  957.074   55.473  957.074   55.473   0.0000   0.0000  288.687   8.3911  ?   ?  0.000000 8.391084 
1 1 1    5   13    5 o  459.962   16.320  2437.22  171.815  2437.22  171.815   0.0000   0.0000  459.962   16.320  ?   ?  0.000000 16.32034 
1 1 1    5   13    6 o  445.167   16.272  2282.57  165.779  2282.57  165.779   0.0000   0.0000  445.167   16.272  ?   ?  0.000000 16.27188 
1 1 1    5   13    7 o  428.036   15.858  2109.30  155.339  2109.30  155.339   0.0000   0.0000  428.036   15.858  ?   ?  0.000000 15.85814 
1 1 1    5   13    8 o  398.418   15.069  1826.52  137.383  1826.52  137.383   0.0000   0.0000  398.418   15.069  ?   ?  0.000000 15.06883 
1 1 1    5   13    9 o  888.479   20.667  9084.84  420.938  9084.84  420.938   0.0000   0.0000  888.479   20.667  ?   ?  0.000000 20.66673 
1 1 1    5   13   10 o  1150.74   37.688 15374.60  992.870 15374.60  992.870   0.0000   0.0000  1150.74   37.688  ?   ?  0.000000 37.68798 
1 1 1    5   13   11 o  736.378   17.377  6229.57  293.339  6229.57  293.339   0.0000   0.0000  736.378   17.377  ?   ?  0.000000 17.37681 
1 1 1    5   13   12 o  734.445   24.800  6216.79  416.958  6216.79  416.958   0.0000   0.0000  734.445   24.800  ?   ?  0.000000 24.80034 
1 1 1    5   13   13 o  294.997   12.582  1000.41   84.889  1000.41   84.889   0.0000   0.0000  294.997   12.582  ?   ?  0.000000 12.58151 
1 1 1    5   13   14 f  532.680   13.241  3256.58  161.691  3032.72  229.529  3477.10  227.811  513.287   19.542  549.816   18.099 -36.52899 26.63575 
1 1 1    5   13   15 o  728.182   17.208  6091.97  287.256  5890.80  405.832  6293.95  406.651  714.740   24.806  738.954   24.037 -24.21338 34.54166 
1 1 1    5   13   16 o  399.790   10.571  1835.06   96.794  1852.92  135.097  1816.21  138.750  401.425   14.705  397.374   15.260 4.050598 21.19204 
1 1 1    5   13   17 o  380.420   14.721  1664.70  128.142   0.0000   0.0000  1664.70  128.142  ?   ?   380.420   14.721 0.000000 14.72141 
1 1 1    5   13   19 o  153.079   10.011  270.092   34.937   0.0000   0.0000  270.092   34.937  ?   ?   153.079   10.011 0.000000 10.01059 
1 1 1    5   13   20 o  266.484   10.924  816.893   66.591  816.893   66.591   0.0000   0.0000  266.484   10.924  ?   ?  0.000000 10.92365 
1 1 1    5   13   22 o  162.048   10.262  302.975   37.927   0.0000   0.0000  302.975   37.927  ?   ?   162.048   10.262 0.000000 10.26212 
1 1 1    5   13   23 o  107.796   6.1138  133.766   15.046  141.438   19.487  122.439   23.678  110.717   7.7260  102.696   10.192 8.021614 12.78918 
1 1 1    5   13   24 o  205.997   7.2292  487.880   34.086  481.666   45.126  496.135   52.015  204.435   9.6560  207.326   10.983 -2.891251 14.62429 
1 1 1    5   13   25 o  355.174   9.7750  1452.62   79.514  1479.57  108.449  1421.30  116.928  357.771   13.246  350.331   14.591 7.439545 19.70662 
1 1 1    5   13   26 o  173.936   6.7086  348.004   26.699  315.133   35.318  391.845   40.788  165.217   9.3632  184.246   9.6908 -19.02931 13.47519 
1 1 1    5   13   27 o   44.829   8.1331   23.824   8.0504   23.824   8.0504   0.0000   0.0000   44.829   8.1331  ?   ?  0.000000 8.133068 
1 1 1    5   13   28 o  179.059   6.9151  369.107   28.332  385.400   37.733  348.049   42.897  182.698   9.0373  173.309   10.851 9.388565 14.12184 
1 1 1    5   13   30 o  281.013   11.561  915.888   74.321  915.888   74.321   0.0000   0.0000  281.013   11.561  ?   ?  0.000000 11.56145 
1 1 1    5   13   31 o   31.888   6.7803   12.144   4.8038   13.446   6.3231   10.366   7.3876   33.496   8.2817   30.189   9.5391 3.307718 12.63258 
1 1 1    5   13   32 o  344.201   9.4820  1370.12   74.748  1264.50  102.518  1489.99  109.218  329.106   13.618  357.413   13.353 -28.30777 19.07233 
1 1 1    5   13   33 o  203.918   7.2241  479.767   33.717  417.121   45.264  557.858   50.536  189.425   10.464  219.247   10.082 -29.82260 14.53076 
1 1 1    5   13   34 o   84.749   6.5946   83.233   12.711  105.883   16.998   54.494   19.147   95.459   7.8363   67.235   12.891 28.22401 15.08615 
1 1 1    5   13   35 o  227.480   11.576  605.318   60.171   0.0000   0.0000  605.318   60.171  ?   ?   227.480   11.576 0.000000 11.57633 
1 1 1    5   13   36 o  119.957   10.057  168.758   27.401   0.0000   0.0000  168.758   27.401  ?   ?   119.957   10.057 0.000000 10.05673 
1 1 1    5   13   37 o   61.444   6.9640   44.242   9.6365   47.074   13.135   40.942   14.181   62.869   9.4022   58.149   11.042 4.720673 14.50243 
1 1 1    5   13   38 o  219.801   7.8327  563.180   39.405  598.120   53.575  522.004   58.160  225.098   10.410  209.135   12.184 15.96210 16.02564 
1 1 1    5   13   39 o   64.708   6.2354   49.005   9.1350   53.457   14.201   45.862   11.931   66.736   9.5549   61.991   8.6292 4.745308 12.87476 
1 1 1    5   13   40 f  125.918   5.9098  184.506   17.012  191.521   26.416  179.535   22.236  126.994   9.1348  123.483   7.8966 3.511414 12.07484 
1 1 1    5   13   41 o   94.285   5.9698  103.898   12.837  121.351   19.760   91.152   16.886  100.911   8.6242   87.400   8.5366 13.51074 12.13468 
1 1 1    5   13   42 o   40.608   9.8807   20.619   9.1093   0.0000   0.0000   20.619   9.1093  ?   ?    40.608   9.8807 0.000000 9.880718 
1 1 1    5   13   43 o   23.765   9.1343   4.8922   6.9997   0.0000   0.0000   4.8922   6.9997  ?   ?    23.765   9.1343 0.000000 9.134278 
1 1 1    5   13   44 o   65.275   9.2189   52.502   13.411   0.0000   0.0000   52.502   13.411  ?   ?    65.275   9.2189 0.000000 9.218890 
1 1 1    5   14    0 o  698.706   16.371  5616.05  262.227  5149.71  369.755  6087.93  371.945  667.209   24.214  725.992   22.375 -58.78339 32.96946 
1 1 1    5   14    1 o  769.429   25.554  6853.76  450.119  6853.76  450.119   0.0000   0.0000  769.429   25.554  ?   ?  0.000000 25.55421 
1 1 1    5   14    2 o  216.367   9.9940  538.467   49.438  538.467   49.438   0.0000   0.0000  216.367   9.9940  ?   ?  0.000000 9.994036 
1 1 1    5   14    3 o  817.173   19.045  7690.50  356.773  7725.90  503.160  7654.71  505.959  816.701   26.911  812.837   27.191 3.863708 38.25668 
1 1 1    5   14    4 f  405.185   10.493  1885.64   97.384  1877.12  136.418  1894.50  139.063  403.866   14.759  405.708   14.978 -1.842926 21.02783 
1 1 1    5   14    6 o  588.717   14.485  3981.64  195.495  3981.64  195.495   0.0000   0.0000  588.717   14.485  ?   ?  0.000000 14.48540 
1 1 1    5   14    7 o  578.795   20.085  3859.60  266.091  3859.60  266.091   0.0000   0.0000  578.795   20.085  ?   ?  0.000000 20.08467 
1 1 1    5   14    8 o  593.809   20.558  4061.55  279.424  4061.55  279.424   0.0000   0.0000  593.809   20.558  ?   ?  0.000000 20.55763 
1 1 1    5   14    9 f  590.687   14.217  4005.79  192.516  4005.79  192.516   0.0000   0.0000  590.687   14.217  ?   ?  0.000000 14.21710 
1 1 1    5   14   10 o  459.608   11.543  2425.21  121.523  2425.21  121.523   0.0000   0.0000  459.608   11.543  ?   ?  0.000000 11.54292 
1 1 1    5   14   11 o  1018.38   23.040 11932.77  537.880 11932.77  537.880   0.0000   0.0000  1018.38   23.040  ?   ?  0.000000 23.03973 
1 1 1    5   14   12 o  600.226   14.468  4135.76  199.084  4135.76  199.084   0.0000   0.0000  600.226   14.468  ?   ?  0.000000 14.46843 
1 1 1    5   14   13 o  368.389   14.481  1560.39  122.057  1560.39  122.057   0.0000   0.0000  368.389   14.481  ?   ?  0.000000 14.48111 
1 1 1    5   14   15 o  254.070   11.466  742.242   66.612  742.242   66.612   0.0000   0.0000  254.070   11.466  ?   ?  0.000000 11.46616 
1 1 1    5   14   16 o  588.950   20.261  3996.01  273.143  3996.01  273.143   0.0000   0.0000  588.950   20.261  ?   ?  0.000000 20.26099 
1 1 1    5   14   27 o  106.145   9.8801  130.960   23.765   0.0000   0.0000  130.960   23.765  ?   ?   106.145   9.8801 0.000000 9.880098 
1 1 1    5   14   28 o  133.545   10.104  206.922   30.702   0.0000   0.0000  206.922   30.702  ?   ?   133.545   10.104 0.000000 10.10353 
1 1 1    5   14   29 o  100.340   6.2576  116.178   14.322  122.112   18.753  107.871   22.187  102.665   8.0318   96.115   10.226 6.550316 13.00346 
1 1 1    5   14   30 f  158.552   9.0859  290.991   32.886  290.991   32.886   0.0000   0.0000  158.552   9.0859  ?   ?  0.000000 9.085897 
1 1 1    5   14   31 o  148.017   8.9740  253.801   30.308  253.801   30.308   0.0000   0.0000  148.017   8.9740  ?   ?  0.000000 8.973989 
1 1 1    5   14   32 o  320.301   12.804  1196.35   93.828  1196.35   93.828   0.0000   0.0000  320.301   12.804  ?   ?  0.000000 12.80420 
1 1 1    5   14   34 o  198.380   6.2752  453.709   28.502  492.456   45.901  429.393   36.362  205.860   9.7542  192.577   8.2557 13.28273 12.77888 
1 1 1    5   14   35 o  125.851   5.8647  182.851   16.873  252.967   26.655  135.962   21.797  147.676   7.9022  107.934   8.8879 39.74213 11.89279 
1 1 1    5   14   36 o   74.735   6.8169   65.075   11.551   73.497   15.602   54.860   17.183   79.072   8.7535   67.507   11.516 11.56500 14.46521 
1 1 1    5   14   37 o  118.795   10.267  166.732   27.687   0.0000   0.0000  166.732   27.687  ?   ?   118.795   10.267 0.000000 10.26717 
1 1 1    5   14   38 o   34.320   10.819   13.840   9.5089   0.0000   0.0000   13.840   9.5089  ?   ?    34.320   10.819 0.000000 10.81940 
1 1 1    5   14   39 f  146.378   10.679  256.253   35.589   0.0000   0.0000  256.253   35.589  ?   ?   146.378   10.679 0.000000 10.67923 
1 1 1    5   14   40 o  144.949   7.9522  247.653   26.323   0.0000   0.0000  247.653   26.323  ?   ?   144.949   7.9522 0.000000 7.952151 
1 1 1    5   14   41 o   72.368   14.517   67.783   23.244   0.0000   0.0000   67.783   23.244  ?   ?    72.368   14.517 0.000000 14.51657 
1 1 1    5   14   42 o   53.227   9.3007   34.888   10.936   0.0000   0.0000   34.888   10.936  ?   ?    53.227   9.3007 0.000000 9.300727 
1 1 1    5   14   43 o   8.0881   4.0439  -8.4960   3.1199   0.0000   0.0000  -8.4960   3.1199  ?   ?    8.0881   4.0439 0.000000 4.043947 
1 1 1    5   15    0 o  258.400   7.7868  766.537   46.074  734.976   64.417  799.595   65.926  252.808   11.142  263.724   10.928 -10.91562 15.60695 
1 1 1    5   15    1 o  325.751   12.593  1220.21   93.864  1220.21   93.864   0.0000   0.0000  325.751   12.593  ?   ?  0.000000 12.59308 
1 1 1    5   15    2 o  523.756   18.098  3159.09  216.974  3159.09  216.974   0.0000   0.0000  523.756   18.098  ?   ?  0.000000 18.09811 
1 1 1    5   15    3 o  440.313   15.698  2230.75  158.201  2230.75  158.201   0.0000   0.0000  440.313   15.698  ?   ?  0.000000 15.69799 
1 1 1    5   15    4 o  274.344   11.687  865.430   73.334   0.0000   0.0000  865.430   73.334  ?   ?   274.344   11.687 0.000000 11.68708 
1 1 1    5   15    5 o  278.463   11.393  891.367   72.577  891.367   72.577   0.0000   0.0000  278.463   11.393  ?   ?  0.000000 11.39334 
1 1 1    5   15    6 o  370.319   9.8116  1574.32   83.221  1574.32   83.221   0.0000   0.0000  370.319   9.8116  ?   ?  0.000000 9.811575 
1 1 1    5   15    7 o  285.898   8.4027  938.247   55.012  938.247   55.012   0.0000   0.0000  285.898   8.4027  ?   ?  0.000000 8.402735 
1 1 1    5   15    8 o  228.047   11.022  598.047   57.450  598.047   57.450   0.0000   0.0000  228.047   11.022  ?   ?  0.000000 11.02176 
1 1 1    5   15    9 o  737.097   24.816  6262.82  418.733  6262.82  418.733   0.0000   0.0000  737.097   24.816  ?   ?  0.000000 24.81610 
1 1 1    5   15   10 o  215.852   7.3593  534.878   36.363  534.878   36.363   0.0000   0.0000  215.852   7.3593  ?   ?  0.000000 7.359321 
1 1 1    5   15   11 o  410.103   10.746  1930.75  100.938  1930.75  100.938   0.0000   0.0000  410.103   10.746  ?   ?  0.000000 10.74574 
1 1 1    5   15   12 o  593.643   14.401  4045.90  195.981  4045.90  195.981   0.0000   0.0000  593.643   14.401  ?   ?  0.000000 14.40092 
1 1 1    5   15   13 o  495.136   12.238  2813.52  138.907  2813.52  138.907   0.0000   0.0000  495.136   12.238  ?   ?  0.000000 12.23774 
1 1 1    5   15   14 o  582.753   14.379  3899.67  192.090  3899.67  192.090   0.0000   0.0000  582.753   14.379  ?   ?  0.000000 14.37876 
1 1 1    5   15   15 f  432.135   11.169  2144.47  110.549  2144.47  110.549   0.0000   0.0000  432.135   11.169  ?   ?  0.000000 11.16868 
1 1 1    5   15   29 o  334.211   9.5117  1290.32   72.801  1211.63   99.671  1380.32  106.589  322.574   13.508  344.324   13.530 -21.75064 19.11887 
1 1 1    5   15   30 o   79.328   10.231   73.941   18.174   0.0000   0.0000   73.941   18.174  ?   ?    79.328   10.231 0.000000 10.23150 
1 1 1    5   15   31 o  275.540   9.0927  877.804   57.356   0.0000   0.0000  877.804   57.356  ?   ?   275.540   9.0927 0.000000 9.092689 
1 1 1    5   15   32 f  355.223   15.007  1482.40  121.934   0.0000   0.0000  1482.40  121.934  ?   ?   355.223   15.007 0.000000 15.00730 
1 1 1    5   15   33 o   99.728   7.4378  115.357   16.882   0.0000   0.0000  115.357   16.882  ?   ?    99.728   7.4378 0.000000 7.437783 
1 1 1    5   15   34 o  132.079   11.405  204.869   34.195   0.0000   0.0000  204.869   34.195  ?   ?   132.079   11.405 0.000000 11.40529 
1 1 1    5   15   35 o  262.147   13.318  812.099   79.772   0.0000   0.0000  812.099   79.772  ?   ?   262.147   13.318 0.000000 13.31773 
1 1 1    5   15   36 o  159.180   11.915  300.197   43.164   0.0000   0.0000  300.197   43.164  ?   ?   159.180   11.915 0.000000 11.91515 
1 1 1    5   15   37 o   88.029   7.9177   90.912   15.807   0.0000   0.0000   90.912   15.807  ?   ?    88.029   7.9177 0.000000 7.917681 
1 1 1    5   15   38 f  161.089   8.0090  303.929   29.483   0.0000   0.0000  303.929   29.483  ?   ?   161.089   8.0090 0.000000 8.008966 
1 1 1    5   15   39 o   43.012   9.7455   22.760   9.3860   0.0000   0.0000   22.760   9.3860  ?   ?    43.012   9.7455 0.000000 9.745457 
1 1 1    5   15   40 o   72.876   8.2774   63.401   13.584   0.0000   0.0000   63.401   13.584  ?   ?    72.876   8.2774 0.000000 8.277440 
1 1 1    5   15   41 o   58.084   11.179   42.290   14.345   0.0000   0.0000   42.290   14.345  ?   ?    58.084   11.179 0.000000 11.17903 
1 1 1    5   15   42 o   33.478   10.724   13.645   9.3110   0.0000   0.0000   13.645   9.3110  ?   ?    33.478   10.724 0.000000 10.72427 
1 1 1    5   16    0 o  291.843   11.730  979.038   78.319  979.038   78.319   0.0000   0.0000  291.843   11.730  ?   ?  0.000000 11.73016 
1 1 1    5   16    1 o  761.239   17.849  6661.06  311.491  6998.38  439.512  6320.64  441.523  778.893   24.646  739.894   26.071 38.99890 35.87653 
1 1 1    5   16    2 o  225.629   7.3238  584.414   37.832  636.208   52.669  529.207   54.376  235.292   9.7857  214.469   11.098 20.82346 14.79582 
1 1 1    5   16    4 o  563.714   19.250  3657.83  248.404  3657.83  248.404   0.0000   0.0000  563.714   19.250  ?   ?  0.000000 19.25029 
1 1 1    5   16    5 o  377.037   9.9040  1631.84   85.530  1555.02  119.544  1712.41  122.422  367.756   14.206  385.973   13.858 -18.21710 19.84630 
1 1 1    5   16    6 o  440.078   15.669  2226.91  157.828  2226.91  157.828   0.0000   0.0000  440.078   15.669  ?   ?  0.000000 15.66928 
1 1 1    5   16    7 f  124.195   6.1219  177.277   17.376  177.277   17.376   0.0000   0.0000  124.195   6.1219  ?   ?  0.000000 6.121918 
1 1 1    5   16    8 o  414.806   10.875  1975.34  103.328  1975.34  103.328   0.0000   0.0000  414.806   10.875  ?   ?  0.000000 10.87549 
1 1 1    5   16    9 f  732.590   24.696  6186.77  414.153  6186.77  414.153   0.0000   0.0000  732.590   24.696  ?   ?  0.000000 24.69576 
1 1 1    5   16   10 o  141.992   9.6887  232.339   31.349  232.339   31.349   0.0000   0.0000  141.992   9.6887  ?   ?  0.000000 9.688698 
1 1 1    5   16   11 o  453.410   11.323  2358.84  117.689  2358.84  117.689   0.0000   0.0000  453.410   11.323  ?   ?  0.000000 11.32261 
1 1 1    5   16   12 o  582.493   14.064  3895.66  187.795  3895.66  187.795   0.0000   0.0000  582.493   14.064  ?   ?  0.000000 14.06354 
1 1 1    5   16   13 o  287.798   8.6064  950.877   56.718  950.877   56.718   0.0000   0.0000  287.798   8.6064  ?   ?  0.000000 8.606446 
1 1 1    5   16   14 o   52.056   6.0493   31.491   7.0846   31.491   7.0846   0.0000   0.0000   52.056   6.0493  ?   ?  0.000000 6.049269 
1 1 1    5   16   15 o  241.213   7.6829  668.033   42.430  668.033   42.430   0.0000   0.0000  241.213   7.6829  ?   ?  0.000000 7.682914 
1 1 1    5   16   16 o  345.743   13.711  1375.63  108.460  1375.63  108.460   0.0000   0.0000  345.743   13.711  ?   ?  0.000000 13.71135 
1 1 1    5   16   34 o  232.834   12.659  637.889   67.312   0.0000   0.0000  637.889   67.312  ?   ?   232.834   12.659 0.000000 12.65853 
1 1 1    5   16   35 o  121.601   7.7180  171.975   21.404   0.0000   0.0000  171.975   21.404  ?   ?   121.601   7.7180 0.000000 7.717995 
1 1 1    5   16   36 o  242.229   13.167  700.523   72.840   0.0000   0.0000  700.523   72.840  ?   ?   242.229   13.167 0.000000 13.16678 
1 1 1    5   16   37 o  125.835   11.839  190.020   33.752   0.0000   0.0000  190.020   33.752  ?   ?   125.835   11.839 0.000000 11.83936 
1 1 1    5   16   38 f  144.896   12.107  253.922   39.849   0.0000   0.0000  253.922   39.849  ?   ?   144.896   12.107 0.000000 12.10734 
1 1 1    5   16   39 o   66.638   13.247   56.021   19.524   0.0000   0.0000   56.021   19.524  ?   ?    66.638   13.247 0.000000 13.24746 
1 1 1    5   16   41 o   32.865   9.3874   13.329   7.4236   0.0000   0.0000   13.329   7.4236  ?   ?    32.865   9.3874 0.000000 9.387369 
1 1 1    5   17    0 o  775.168   18.135  6905.73  322.259  7244.84  454.817  6563.83  456.675  792.631   25.062  754.158   26.456 38.47388 36.44172 
1 1 1    5   17    1 o  136.967   6.1156  215.523   19.154  201.763   26.537  230.488   27.674  132.342   8.7969  141.504   8.5712 -9.162247 12.28217 
1 1 1    5   17    2 o  701.640   23.517  5673.88  377.735   0.0000   0.0000  5673.88  377.735  ?   ?   701.640   23.517 0.000000 23.51735 
1 1 1    5   17    3 o  443.056   11.180  2253.65  113.458  2204.62  159.262  2304.17  161.673  437.845   15.893  447.643   15.779 -9.798401 22.39601 
1 1 1    5   17    4 o  657.297   15.536  4961.40  234.096  4821.99  329.647  5103.23  332.496  646.982   22.259  665.668   21.818 -18.68573 31.16873 
1 1 1    5   17    5 o  305.287   12.035  1071.13   84.064  1071.13   84.064   0.0000   0.0000  305.287   12.035  ?   ?  0.000000 12.03523 
1 1 1    5   17    6 o  292.517   8.3823  982.114   56.152  942.631   78.033  1024.51   80.864  286.369   11.913  298.573   11.838 -12.20450 16.79401 
1 1 1    5   17    7 o  1185.11   26.891 16188.87  730.570 16188.87  730.570   0.0000   0.0000  1185.11   26.891  ?   ?  0.000000 26.89081 
1 1 1    5   17    8 o  409.973   10.657  1929.58  100.076  1929.58  100.076   0.0000   0.0000  409.973   10.657  ?   ?  0.000000 10.65720 
1 1 1    5   17    9 o  347.017   9.4015  1382.30   74.722  1382.30   74.722   0.0000   0.0000  347.017   9.4015  ?   ?  0.000000 9.401491 
1 1 1    5   17   10 o  175.081   10.230  352.865   40.881  352.865   40.881   0.0000   0.0000  175.081   10.230  ?   ?  0.000000 10.23001 
1 1 1    5   17   11 o  105.040   9.4517  127.591   22.517  127.591   22.517   0.0000   0.0000  105.040   9.4517  ?   ?  0.000000 9.451716 
1 1 1    5   17   12 o  542.859   13.379  3383.66  166.494  3383.66  166.494   0.0000   0.0000  542.859   13.379  ?   ?  0.000000 13.37869 
1 1 1    5   17   13 o  228.072   7.7148  597.283   40.278  597.283   40.278   0.0000   0.0000  228.072   7.7148  ?   ?  0.000000 7.714805 
1 1 1    5   17   14 o  392.169   10.392  1766.32   93.347  1766.32   93.347   0.0000   0.0000  392.169   10.392  ?   ?  0.000000 10.39231 
1 1 1    5   17   15 o  189.413   10.640  413.147   46.015  413.147   46.015   0.0000   0.0000  189.413   10.640  ?   ?  0.000000 10.64002 
1 1 1    5   18    0 o  566.259   13.595  3680.92  176.478  3418.50  248.596  3947.52  250.571  544.867   19.936  585.718   18.685 -40.85156 27.32363 
1 1 1    5   18    1 o  346.870   13.351  1383.16  105.967   0.0000   0.0000  1383.16  105.967  ?   ?   346.870   13.351 0.000000 13.35107 
1 1 1    5   18    2 o  872.422   20.171  8752.83  403.408  8726.21  569.378  8779.66  571.638  869.191   28.614  871.846   28.640 -2.654724 40.48464 
1 1 1    5   18    3 o  1134.50   25.835 14832.53  671.919 14261.94  948.897 15406.35  951.584  1108.61   37.391  1152.77   36.053 -44.15991 51.94115 
1 1 1    5   18    4 o  787.448   18.431  7127.00  332.715  7441.56  469.122  6808.63  471.951  803.231   25.509  768.017   26.847 35.21399 37.03350 
1 1 1    5   18    5 o  340.143   9.2326  1328.05   71.926  1308.67  100.377  1348.50  103.115  337.412   13.001  342.504   13.157 -5.092529 18.49728 
1 1 1    5   18    6 o  390.637   14.277  1754.39  127.638  1754.39  127.638   0.0000   0.0000  390.637   14.277  ?   ?  0.000000 14.27701 
1 1 1    5   18    7 o  637.898   21.438  4687.54  313.050  4687.54  313.050   0.0000   0.0000  637.898   21.438  ?   ?  0.000000 21.43786 
1 1 1    5   18    8 o  1053.71   24.391 12792.91  589.181 12792.91  589.181   0.0000   0.0000  1053.71   24.391  ?   ?  0.000000 24.39086 
1 1 1    5   18    9 o  104.219   5.8831  124.934   13.999  124.934   13.999   0.0000   0.0000  104.219   5.8831  ?   ?  0.000000 5.883149 
1 1 1    5   18   10 o  653.901   15.631  4912.58  234.320  4912.58  234.320   0.0000   0.0000  653.901   15.631  ?   ?  0.000000 15.63141 
1 1 1    5   18   12 o  172.620   10.279  343.160   40.491  343.160   40.491   0.0000   0.0000  172.620   10.279  ?   ?  0.000000 10.27871 
1 1 1    5   18   13 o  191.681   7.0826  421.977   31.069  421.977   31.069   0.0000   0.0000  191.681   7.0826  ?   ?  0.000000 7.082633 
1 1 1    5   18   14 o  574.535   14.075  3794.15  185.377  3794.15  185.377   0.0000   0.0000  574.535   14.075  ?   ?  0.000000 14.07471 
1 1 1    5   18   15 o  683.752   22.865  5410.81  357.898  5410.81  357.898   0.0000   0.0000  683.752   22.865  ?   ?  0.000000 22.86509 
1 1 1    5   18   16 o  595.472   20.845  4103.88  284.111  4103.88  284.111   0.0000   0.0000  595.472   20.845  ?   ?  0.000000 20.84479 
1 1 1    5   19    0 o  657.653   22.187  4984.97  334.023   0.0000   0.0000  4984.97  334.023  ?   ?   657.653   22.187 0.000000 22.18719 
1 1 1    5   19    1 o  941.049   21.604 10192.77  466.072  9790.94  657.997 10597.37  660.261  919.722   31.254  957.216   30.126 -37.49414 43.40952 
1 1 1    5   19    2 o  1028.80   23.594 12191.76  556.459 12143.14  785.762 12240.68  788.146  1023.65   33.529  1027.77   33.496 -4.118408 47.39401 
1 1 1    5   19    3 o  203.535   6.9437  475.595   32.351  475.245   44.862  475.974   46.696  203.309   9.6532  203.440   10.044 -0.1304932 13.93047 
1 1 1    5   19    4 o  403.824   10.355  1872.21   95.778  1720.69  134.111  2029.94  136.831  386.759   15.155  420.210   14.225 -33.45132 20.78535 
1 1 1    5   19    5 o  1349.79   30.636 21061.72  947.967 20344.88  1338.96 21782.14  1342.30  1319.84   44.316  1366.50   42.902 -46.66528 61.68098 
1 1 1    5   19    6 o  452.704   11.409  2353.41  118.310  2379.97  165.695  2325.79  168.984  454.859   15.915  449.592   16.423 5.266296 22.86927 
1 1 1    5   19    7 o  797.922   26.330  7354.02  480.969  7354.02  480.969   0.0000   0.0000  797.922   26.330  ?   ?  0.000000 26.33010 
1 1 1    5   19    8 o  667.086   22.317  5131.67  340.810  5131.67  340.810   0.0000   0.0000  667.086   22.317  ?   ?  0.000000 22.31734 
1 1 1    5   19    9 o  268.943   8.1149  830.397   49.974  830.397   49.974   0.0000   0.0000  268.943   8.1149  ?   ?  0.000000 8.114940 
1 1 1    5   19   10 o  1064.14   24.057 13064.87  586.877 13064.87  586.877   0.0000   0.0000  1064.14   24.057  ?   ?  0.000000 24.05739 
1 1 1    5   19   11 o  500.538   12.411  2877.18  142.413  2877.18  142.413   0.0000   0.0000  500.538   12.411  ?   ?  0.000000 12.41115 
1 1 1    5   19   12 o  334.479   13.683  1287.74  104.698  1287.74  104.698   0.0000   0.0000  334.479   13.683  ?   ?  0.000000 13.68315 
1 1 1    5   19   13 o  693.247   23.725  5562.54  376.496  5562.54  376.496   0.0000   0.0000  693.247   23.725  ?   ?  0.000000 23.72541 
1 1 1    5   19   14 o  116.150   5.9648  155.139   15.829  155.139   15.829   0.0000   0.0000  116.150   5.9648  ?   ?  0.000000 5.964784 
1 1 1    5   19   15 o  561.953   13.737  3633.94  176.969  3633.94  176.969   0.0000   0.0000  561.953   13.737  ?   ?  0.000000 13.73716 
1 1 1    5   19   16 o  345.215   9.6530  1370.16   76.318  1370.16   76.318   0.0000   0.0000  345.215   9.6530  ?   ?  0.000000 9.653047 
1 1 1    5   20    0 f  913.906   30.086  9671.68  629.464   0.0000   0.0000  9671.68  629.464  ?   ?   913.906   30.086 0.000000 30.08587 
1 1 1    5   20    1 o  353.795   13.536  1439.47  109.579   0.0000   0.0000  1439.47  109.579  ?   ?   353.795   13.536 0.000000 13.53558 
1 1 1    5   20    2 o  303.552   8.5727  1057.80   59.596  1103.03   83.319  1010.41   85.278  309.775   11.754  296.402   12.579 13.37378 17.21592 
1 1 1    5   20    3 o  587.032   14.029  3957.81  188.790  3752.71  265.718  4166.88  268.280  570.637   20.345  601.472   19.483 -30.83508 28.16896 
1 1 1    5   20    4 o  594.067   14.281  4053.64  194.482  4150.53  273.622  3954.70  276.479  600.211   19.914  585.755   20.622 14.45587 28.66721 
1 1 1    5   20    5 o  419.101   10.683  2016.99  102.557  1937.70  143.552  2099.65  146.571  410.375   15.286  427.234   14.988 -16.85834 21.40811 
1 1 1    5   20    6 o  799.369   18.695  7351.87  342.595  7581.41  482.735  7118.93  486.291  809.918   26.034  784.534   27.079 25.38458 37.56367 
1 1 1    5   20    7 o  819.332   19.147  7726.39  359.637  7980.06  506.672  7468.81  510.557  830.662   26.642  803.275   27.767 27.38739 38.48139 
1 1 1    5   20    8 o  397.573   14.438  1818.64  131.371  1818.64  131.371   0.0000   0.0000  397.573   14.438  ?   ?  0.000000 14.43794 
1 1 1    5   20    9 o  395.347   10.186  1795.08   92.237  1795.08   92.237   0.0000   0.0000  395.347   10.186  ?   ?  0.000000 10.18569 
1 1 1    5   20   10 o  150.086   6.4513  258.819   22.145  258.819   22.145   0.0000   0.0000  150.086   6.4513  ?   ?  0.000000 6.451272 
1 1 1    5   20   11 o  260.256   8.1403  777.913   48.508  777.913   48.508   0.0000   0.0000  260.256   8.1403  ?   ?  0.000000 8.140346 
1 1 1    5   20   12 o  398.399   10.615  1824.10   96.858  1824.10   96.858   0.0000   0.0000  398.399   10.615  ?   ?  0.000000 10.61463 
1 1 1    5   20   13 f  367.556   14.572  1557.40  122.539  1557.40  122.539   0.0000   0.0000  367.556   14.572  ?   ?  0.000000 14.57183 
1 1 1    5   20   14 o  538.110   19.267  3351.20  237.296  3351.20  237.296   0.0000   0.0000  538.110   19.267  ?   ?  0.000000 19.26734 
1 1 1    5   20   15 o   97.586   6.0351  109.675   13.435  109.675   13.435   0.0000   0.0000   97.586   6.0351  ?   ?  0.000000 6.035068 
1 1 1    5   20   16 o  247.300   7.8196  702.971   44.275  702.971   44.275   0.0000   0.0000  247.300   7.8196  ?   ?  0.000000 7.819577 
1 1 1    5   21    0 o   64.231   6.2985   47.766   9.1552   56.504   13.030   39.245   12.867   69.689   8.3201   57.639   10.106 12.05013 13.09012 
1 1 1    5   21    1 o  529.018   18.411  3224.57  222.941   0.0000   0.0000  3224.57  222.941  ?   ?   529.018   18.411 0.000000 18.41128 
1 1 1    5   21    2 o  320.284   12.696  1179.91   93.037   0.0000   0.0000  1179.91   93.037  ?   ?   320.284   12.696 0.000000 12.69642 
1 1 1    5   21    3 o  429.579   10.977  2119.66  108.014  2266.73  151.620  1968.10  153.915  443.857   14.922  413.397   16.273 30.45975 22.07891 
1 1 1    5   21    4 o  240.495   7.5198  664.055   41.407  694.863   57.562  631.016   59.609  245.846   10.236  234.190   11.135 11.65555 15.12489 
1 1 1    5   21    5 o  251.503   7.6756  726.241   44.202  707.994   61.329  745.967   63.766  248.114   10.808  254.682   10.947 -6.568314 15.38379 
1 1 1    5   21    6 o  580.518   14.038  3872.74  186.824  4011.92  262.545  3729.97  265.906  589.846   19.443  568.539   20.435 21.30658 28.20669 
1 1 1    5   21    7 o  516.294   12.625  3062.03  149.426  2988.91  209.495  3137.75  213.194  509.211   17.975  521.770   17.850 -12.55923 25.33192 
1 1 1    5   21    8 o  478.194   11.900  2626.50  130.455  2629.38  182.573  2623.49  186.472  477.691   16.698  477.097   17.077 0.5937805 23.88378 
1 1 1    5   21    9 o  426.898   15.262  2099.25  149.118  2099.25  149.118   0.0000   0.0000  426.898   15.262  ?   ?  0.000000 15.26179 
1 1 1    5   21   10 o  148.719   6.6475  254.214   22.606  254.214   22.606   0.0000   0.0000  148.719   6.6475  ?   ?  0.000000 6.647472 
1 1 1    5   21   11 o  276.900   8.4112  880.880   53.331  880.880   53.331   0.0000   0.0000  276.900   8.4112  ?   ?  0.000000 8.411196 
1 1 1    5   21   12 o  394.955   10.501  1793.62   94.991  1793.62   94.991   0.0000   0.0000  394.955   10.501  ?   ?  0.000000 10.50074 
1 1 1    5   21   13 o  215.737   7.3613  534.823   36.353  534.823   36.353   0.0000   0.0000  215.737   7.3613  ?   ?  0.000000 7.361297 
1 1 1    5   21   14 o  176.601   10.571  359.886   42.601  359.886   42.601   0.0000   0.0000  176.601   10.571  ?   ?  0.000000 10.57113 
1 1 1    5   21   15 o  119.218   6.1915  163.548   16.864  163.548   16.864   0.0000   0.0000  119.218   6.1915  ?   ?  0.000000 6.191549 
1 1 1    5   21   16 o   54.378   10.205   35.121   12.255   35.121   12.255   0.0000   0.0000   54.378   10.205  ?   ?  0.000000 10.20524 
1 1 1    5   21   17 o  214.266   7.3712  527.983   36.153  527.983   36.153   0.0000   0.0000  214.266   7.3712  ?   ?  0.000000 7.371150 
1 1 1    5   22    0 o  436.891   11.076  2193.17  110.841  2224.99  155.759  2160.52  157.767  439.544   15.482  433.062   15.919 6.482330 22.20584 
1 1 1    5   22    1 f  144.624   6.2474  240.329   20.664  226.626   28.727  255.022   29.746  140.243   8.9825  148.821   8.7576 -8.578674 12.54522 
1 1 1    5   22    2 o  236.636   10.725  644.233   58.031   0.0000   0.0000  644.233   58.031  ?   ?   236.636   10.725 0.000000 10.72527 
1 1 1    5   22    3 o  459.735   16.455  2435.35  173.145   0.0000   0.0000  2435.35  173.145  ?   ?   459.735   16.455 0.000000 16.45530 
1 1 1    5   22    4 o  298.246   8.5626  1021.54   58.483  1108.03   81.957  931.817   83.479  310.389   11.538  284.480   12.834 25.90866 17.25773 
1 1 1    5   22    5 o  593.723   14.325  4053.51  194.972  4236.02  274.225  3866.93  277.265  605.747   19.774  578.474   20.943 27.27338 28.80290 
1 1 1    5   22    6 o   71.179   5.9723   58.514   9.6553   42.847   13.198   76.553   14.162   60.310   9.8887   81.323   7.6877 -21.01294 12.52547 
1 1 1    5   22    7 o  285.466   8.2296  935.944   53.800  879.882   74.593  996.721   77.668  276.477   11.796  294.318   11.534 -17.84167 16.49772 
1 1 1    5   22    8 o  634.931   15.222  4641.11  221.561  4809.56  311.364  4468.32  315.344  644.722   21.095  621.095   22.183 23.62744 30.61210 
1 1 1    5   22    9 o  328.514   12.589  1242.89   94.629  1242.89   94.629   0.0000   0.0000  328.514   12.589  ?   ?  0.000000 12.58853 
1 1 1    5   22   10 o  278.850   11.315  895.349   72.178  895.349   72.178   0.0000   0.0000  278.850   11.315  ?   ?  0.000000 11.31452 
1 1 1    5   22   11 o   63.008   6.3695   46.015   9.0740   46.015   9.0740   0.0000   0.0000   63.008   6.3695  ?   ?  0.000000 6.369471 
1 1 1    5   22   12 o  133.328   6.4416  204.468   19.630  204.468   19.630   0.0000   0.0000  133.328   6.4416  ?   ?  0.000000 6.441640 
1 1 1    5   22   13 o  363.758   14.592  1529.17  121.435  1529.17  121.435   0.0000   0.0000  363.758   14.592  ?   ?  0.000000 14.59200 
1 1 1    5   22   14 o  117.195   6.0968  158.057   16.324  158.057   16.324   0.0000   0.0000  117.195   6.0968  ?   ?  0.000000 6.096787 
1 1 1    5   22   15 o   83.257   9.8757   80.855   18.482   80.855   18.482   0.0000   0.0000   83.257   9.8757  ?   ?  0.000000 9.875744 
1 1 1    5   22   16 o  548.798   13.817  3482.03  173.688  3482.03  173.688   0.0000   0.0000  548.798   13.817  ?   ?  0.000000 13.81669 
1 1 1    5   22   17 o  256.481   10.646  759.252   62.456  759.252   62.456   0.0000   0.0000  256.481   10.646  ?   ?  0.000000 10.64550 
1 1 1    5   22   18 o  146.639   8.4850  248.182   28.401  248.182   28.401   0.0000   0.0000  146.639   8.4850  ?   ?  0.000000 8.484950 
1 1 1    5   23    0 o  255.408   7.7531  749.250   45.342  699.326   63.161  802.337   65.131  246.461   11.208  264.065   10.782 -17.60403 15.55239 
1 1 1    5   23    1 o  136.751   6.1950  214.947   19.370  210.865   26.920  219.330   27.894  135.258   8.7284  137.945   8.8678 -2.686996 12.44279 
1 1 1    5   23    2 o  409.040   10.594  1923.11   99.252  2090.12  139.347  1751.13  141.404  425.971   14.290  389.625   15.864 36.34534 21.35144 
1 1 1    5   23    3 o  600.736   20.592  4174.81  283.159   0.0000   0.0000  4174.81  283.159  ?   ?   600.736   20.592 0.000000 20.59157 
1 1 1    5   23    4 o  543.288   18.901  3411.05  235.040   0.0000   0.0000  3411.05  235.040  ?   ?   543.288   18.901 0.000000 18.90060 
1 1 1    5   23    5 o  418.045   10.771  2009.27  103.139  2125.80  144.669  1888.81  147.081  429.447   14.717  404.581   15.889 24.86578 21.65734 
1 1 1    5   23    6 o  567.721   13.766  3709.60  179.160  3789.55  251.749  3627.55  255.022  572.378   19.213  559.811   19.903 12.56769 27.66403 
1 1 1    5   23    7 o  122.414   6.0577  172.329   16.947  160.774   23.064  185.887   24.983  118.022   8.5833  126.946   8.6363 -8.923378 12.17617 
1 1 1    5   23    8 o  223.180   7.2404  572.273   36.995  541.156   50.915  607.075   53.846  216.756   10.276  229.608   10.256 -12.85223 14.51790 
1 1 1    5   23    9 o  404.986   10.498  1886.81   97.384  1909.21  135.775  1863.07  139.755  406.701   14.586  401.628   15.207 5.072876 21.07135 
1 1 1    5   23   10 o  602.078   20.486  4210.86  282.349  4210.86  282.349   0.0000   0.0000  602.078   20.486  ?   ?  0.000000 20.48649 
1 1 1    5   23   11 o  316.308   12.238  1153.99   88.576  1153.99   88.576   0.0000   0.0000  316.308   12.238  ?   ?  0.000000 12.23845 
1 1 1    5   23   12 o  394.335   10.262  1790.12   92.686  1790.12   92.686   0.0000   0.0000  394.335   10.262  ?   ?  0.000000 10.26173 
1 1 1    5   23   13 o  232.809   7.4251  623.188   39.577  623.188   39.577   0.0000   0.0000  232.809   7.4251  ?   ?  0.000000 7.425088 
1 1 1    5   23   14 o  206.435   7.1142  490.067   33.617  490.067   33.617   0.0000   0.0000  206.435   7.1142  ?   ?  0.000000 7.114154 
1 1 1    5   23   15 o  573.619   20.565  3848.15  269.995  3848.15  269.995   0.0000   0.0000  573.619   20.565  ?   ?  0.000000 20.56541 
1 1 1    5   23   16 o  218.184   11.469  550.655   57.163  550.655   57.163   0.0000   0.0000  218.184   11.469  ?   ?  0.000000 11.46896 
1 1 1    5   23   17 o  262.807   12.399  799.809   74.492  799.809   74.492   0.0000   0.0000  262.807   12.399  ?   ?  0.000000 12.39943 
1 1 1    5   23   18 o  319.970   9.1901  1180.11   67.341  1180.11   67.341   0.0000   0.0000  319.970   9.1901  ?   ?  0.000000 9.190068 
1 1 1    5   24    0 o  202.156   9.7273  470.617   44.947  470.617   44.947   0.0000   0.0000  202.156   9.7273  ?   ?  0.000000 9.727317 
1 1 1    5   24    1 o  172.329   6.6686  341.283   26.295  341.240   36.010  341.332   38.487  172.120   9.1591  172.083   9.7967 0.3726196E-01 13.41138 
1 1 1    5   24    2 o  102.032   6.3486  119.909   14.776  132.292   21.651  109.113   20.216  106.957   8.9109   97.032   9.1981 9.924904 12.80659 
1 1 1    5   24    3 o  381.321   10.177  1672.28   88.882  2006.04  124.888  1329.70  126.525  417.232   13.073  339.058   16.326 78.17358 20.91530 
1 1 1    5   24    4 o  174.983   9.5496  352.845   38.162   0.0000   0.0000  352.845   38.162  ?   ?   174.983   9.5496 0.000000 9.549582 
1 1 1    5   24    5 o  216.147   10.346  538.291   51.117   0.0000   0.0000  538.291   51.117  ?   ?   216.147   10.346 0.000000 10.34623 
1 1 1    5   24    6 o  317.892   8.9286  1161.86   65.003  1259.31   90.786  1059.35   93.113  330.567   12.000  302.935   13.441 27.63177 18.01871 
1 1 1    5   24    7 o  107.104   5.9353  132.027   14.516  124.887   19.778  140.364   21.371  103.938   8.3715  110.213   8.5249 -6.275368 11.94807 
1 1 1    5   24    8 f  109.389   5.9640  137.719   14.899  145.446   20.235  128.568   22.019  112.257   7.9138  105.368   9.2082 6.889137 12.14163 
1 1 1    5   24    9 o  352.761   9.5560  1431.85   77.207  1514.39  107.302  1343.24  111.174  362.223   12.943  340.857   14.259 21.36600 19.25728 
1 1 1    5   24   10 o  476.496   16.735  2632.25  182.519  2632.25  182.519   0.0000   0.0000  476.496   16.735  ?   ?  0.000000 16.73500 
1 1 1    5   24   11 o  393.018   14.324  1787.07  128.837  1787.07  128.837   0.0000   0.0000  393.018   14.324  ?   ?  0.000000 14.32379 
1 1 1    5   24   12 o   65.670   7.8727   50.266   11.616   50.266   11.616   0.0000   0.0000   65.670   7.8727  ?   ?  0.000000 7.872750 
1 1 1    5   24   13 o   53.879   6.3866   33.801   7.7352   33.801   7.7352   0.0000   0.0000   53.879   6.3866  ?   ?  0.000000 6.386639 
1 1 1    5   24   14 o  229.091   7.8182  604.062   40.999  604.062   40.999   0.0000   0.0000  229.091   7.8182  ?   ?  0.000000 7.818162 
1 1 1    5   24   15 o  155.968   6.5604  279.950   23.404  279.950   23.404   0.0000   0.0000  155.968   6.5604  ?   ?  0.000000 6.560407 
1 1 1    5   24   16 o  154.421   10.504  276.260   36.962  276.260   36.962   0.0000   0.0000  154.421   10.504  ?   ?  0.000000 10.50357 
1 1 1    5   24   17 o  209.594   7.4494  505.838   35.736  505.838   35.736   0.0000   0.0000  209.594   7.4494  ?   ?  0.000000 7.449434 
1 1 1    5   24   18 o  150.281   8.6004  260.969   29.505  260.969   29.505   0.0000   0.0000  150.281   8.6004  ?   ?  0.000000 8.600363 
1 1 1    5   25    0 o  226.913   10.239  593.406   53.126  593.406   53.126   0.0000   0.0000  226.913   10.239  ?   ?  0.000000 10.23930 
1 1 1    5   25    1 o  253.402   10.819  740.156   62.703  740.156   62.703   0.0000   0.0000  253.402   10.819  ?   ?  0.000000 10.81889 
1 1 1    5   25    2 o  177.369   6.8115  361.676   27.644  367.318   38.463  355.646   39.759  178.507   9.4327  175.587   9.9179 2.920135 13.68719 
1 1 1    5   25    3 o  181.424   6.8258  378.392   28.338  437.020   39.757  317.839   40.404  194.801   8.9264  165.867   10.683 28.93369 13.92121 
1 1 1    5   25    4 o  106.536   6.3769  130.740   15.503  143.995   22.566  118.892   21.335  111.582   8.8953  101.275   9.2929 10.30649 12.86403 
1 1 1    5   25    5 o  205.532   10.155  487.121   47.698   0.0000   0.0000  487.121   47.698  ?   ?   205.532   10.155 0.000000 10.15471 
1 1 1    5   25    6 f  352.632   13.650  1437.05  110.136   0.0000   0.0000  1437.05  110.136  ?   ?   352.632   13.650 0.000000 13.64986 
1 1 1    5   25    7 o  419.678   10.939  2029.35  105.154  2292.89  147.150  1754.32  150.322  445.274   14.435  388.763   16.907 56.51120 22.23108 
1 1 1    5   25    8 o  281.085   8.2697  908.864   53.230  990.724   73.665  819.419   77.002  293.089   10.983  266.230   12.653 26.85901 16.75501 
1 1 1    5   25    9 o  144.943   6.2778  241.651   20.810  259.673   28.258  220.295   30.761  150.076   8.2451  138.014   9.7858 12.06238 12.79628 
1 1 1    5   25   10 o  316.785   12.258  1159.63   88.854  1159.63   88.854   0.0000   0.0000  316.785   12.258  ?   ?  0.000000 12.25835 
1 1 1    5   25   11 o  339.289   9.4853  1326.12   73.705  1326.12   73.705   0.0000   0.0000  339.289   9.4853  ?   ?  0.000000 9.485316 
1 1 1    5   25   12 o   49.074   8.1746   28.435   8.8730   28.435   8.8730   0.0000   0.0000   49.074   8.1746  ?   ?  0.000000 8.174621 
1 1 1    5   25   13 o  152.874   8.4925  269.727   29.646  269.727   29.646   0.0000   0.0000  152.874   8.4925  ?   ?  0.000000 8.492549 
1 1 1    5   25   14 o   81.949   6.1692   77.574   11.505   77.574   11.505   0.0000   0.0000   81.949   6.1692  ?   ?  0.000000 6.169232 
1 1 1    5   25   15 o   88.989   6.1573   91.408   12.484   91.408   12.484   0.0000   0.0000   88.989   6.1573  ?   ?  0.000000 6.157272 
1 1 1    5   25   16 o  145.973   8.3507  246.131   27.828  246.131   27.828   0.0000   0.0000  145.973   8.3507  ?   ?  0.000000 8.350743 
1 1 1    5   25   17 o  302.032   13.400  1060.86   92.547  1060.86   92.547   0.0000   0.0000  302.032   13.400  ?   ?  0.000000 13.39965 
1 1 1    5   25   19 o  174.096   9.3862  350.921   37.322  350.921   37.322   0.0000   0.0000  174.096   9.3862  ?   ?  0.000000 9.386231 
1 1 1    5   26    0 o  244.850   7.6491  689.518   42.882  715.158   59.540  661.883   61.813  249.004   10.454  239.405   11.295 9.598526 15.38998 
1 1 1    5   26    1 o  242.377   10.702  677.851   59.317  677.851   59.317   0.0000   0.0000  242.377   10.702  ?   ?  0.000000 10.70185 
1 1 1    5   26    2 o  607.238   20.802  4307.08  289.149  4307.08  289.149   0.0000   0.0000  607.238   20.802  ?   ?  0.000000 20.80198 
1 1 1    5   26    3 o  174.908   6.8154  351.874   27.275  412.835   37.877  286.213   39.310  189.278   8.7528  157.247   10.974 32.03084 14.03687 
1 1 1    5   26    4 o  113.257   6.2133  147.709   16.070  154.930   22.938  140.748   22.521  115.750   8.7082  110.261   8.9876 5.489494 12.51435 
1 1 1    5   26    5 o  231.986   7.4661  618.999   39.654  650.019   55.348  586.285   56.840  237.385   10.194  225.299   11.039 12.08640 15.02598 
1 1 1    5   26    6 o  279.146   11.819  900.330   75.463   0.0000   0.0000  900.330   75.463  ?   ?   279.146   11.819 0.000000 11.81921 
1 1 1    5   26    7 o  176.538   9.6977  359.854   39.096   0.0000   0.0000  359.854   39.096  ?   ?   176.538   9.6977 0.000000 9.697675 
1 1 1    5   26    8 o  283.459   8.3257  924.854   54.043  1005.32   74.881  837.372   78.076  295.074   11.090  268.948   12.699 26.12601 16.85965 
1 1 1    5   26    9 o  120.147   5.9409  166.158   16.312  131.691   22.061  207.736   24.230  106.580   9.1165  134.181   7.9121 -27.60110 12.07115 
1 1 1    5   26   10 o  401.502   10.530  1859.88   96.838  1983.50  134.740  1727.80  139.271  413.535   14.234  385.397   15.797 28.13776 21.26399 
1 1 1    5   26   11 o  166.229   8.7783  318.956   33.333  318.956   33.333   0.0000   0.0000  166.229   8.7783  ?   ?  0.000000 8.778311 
1 1 1    5   26   12 o   32.571   7.6957   12.693   5.6543   12.693   5.6543   0.0000   0.0000   32.571   7.6957  ?   ?  0.000000 7.695656 
1 1 1    5   26   13 o  157.941   8.5839  288.054   30.963  288.054   30.963   0.0000   0.0000  157.941   8.5839  ?   ?  0.000000 8.583911 
1 1 1    5   26   14 o  216.046   7.4113  537.547   36.652  537.547   36.652   0.0000   0.0000  216.046   7.4113  ?   ?  0.000000 7.411350 
1 1 1    5   26   15 o   78.329   6.0795   70.930   10.831   70.930   10.831   0.0000   0.0000   78.329   6.0795  ?   ?  0.000000 6.079543 
1 1 1    5   26   16 o  332.535   9.5019  1277.17   72.361  1277.17   72.361   0.0000   0.0000  332.535   9.5019  ?   ?  0.000000 9.501947 
1 1 1    5   26   18 o  183.420   7.2159  387.949   30.282  387.949   30.282   0.0000   0.0000  183.420   7.2159  ?   ?  0.000000 7.215856 
1 1 1    5   26   19 o  215.755   7.6232  537.073   37.646  537.073   37.646   0.0000   0.0000  215.755   7.6232  ?   ?  0.000000 7.623192 
1 1 1    5   27    0 o  370.890   9.8528  1585.67   83.699  1572.66  117.299  1599.16  119.467  368.335   13.917  371.387   14.057 -3.052460 19.78088 
1 1 1    5   27    1 o  493.341   12.361  2813.12  139.690  3048.12  196.471  2572.88  198.651  511.775   16.769  469.369   18.498 42.40546 24.96754 
1 1 1    5   27    2 o   23.813   10.390  -2.2028   10.692  -2.2028   10.692   0.0000   0.0000   23.813   10.390  ?   ?  0.000000 10.39013 
1 1 1    5   27    3 f  369.211   13.803  1579.84  116.620  1579.84  116.620   0.0000   0.0000  369.211   13.803  ?   ?  0.000000 13.80268 
1 1 1    5   27    4 f   51.318   8.2265   31.046   9.3512   34.653   13.582   27.795   12.894   53.804   11.368   48.122   11.784 5.681320 16.37360 
1 1 1    5   27    5 o  295.624   8.4882  1006.36   57.465  1067.92   80.062  940.948   82.530  303.958   11.511  285.035   12.662 18.92310 17.11193 
1 1 1    5   27    6 o   64.820   6.6856   48.785   9.7921   72.571   14.257   27.543   13.473   79.036   7.9776   47.917   12.227 31.11943 14.59912 
1 1 1    5   27    7 o  146.033   9.2261  246.565   30.728   0.0000   0.0000  246.565   30.728  ?   ?   146.033   9.2261 0.000000 9.226053 
1 1 1    5   27    8 o  161.347   9.4861  300.958   34.932   0.0000   0.0000  300.958   34.932  ?   ?   161.347   9.4861 0.000000 9.486051 
1 1 1    5   27    9 o  334.643   9.3252  1291.22   71.468  1460.52   99.206  1108.55  103.047  355.190   12.202  308.709   14.602 46.48102 19.02913 
1 1 1    5   27   10 f  192.079   6.8485  424.647   30.108  455.845   41.010  388.171   44.343  198.722   9.0256  183.090   10.610 15.63225 13.92970 
1 1 1    5   27   11 o  315.000   12.211  1149.90   88.013  1149.90   88.013   0.0000   0.0000  315.000   12.211  ?   ?  0.000000 12.21132 
1 1 1    5   27   12 o  145.574   6.4645  244.068   21.520  244.068   21.520   0.0000   0.0000  145.574   6.4645  ?   ?  0.000000 6.464514 
1 1 1    5   27   13 o  125.697   6.2619  182.060   17.987  182.060   17.987   0.0000   0.0000  125.697   6.2619  ?   ?  0.000000 6.261887 
1 1 1    5   27   14 o  163.655   8.6956  309.635   32.506  309.635   32.506   0.0000   0.0000  163.655   8.6956  ?   ?  0.000000 8.695602 
1 1 1    5   27   15 o   57.264   6.4188   38.180   8.2814   38.180   8.2814   0.0000   0.0000   57.264   6.4188  ?   ?  0.000000 6.418815 
1 1 1    5   27   17 o  369.755   9.9441  1582.47   84.214  1582.47   84.214   0.0000   0.0000  369.755   9.9441  ?   ?  0.000000 9.944135 
1 1 1    5   27   19 o   64.714   6.3256   48.651   9.2645   48.651   9.2645   0.0000   0.0000   64.714   6.3256  ?   ?  0.000000 6.325584 
1 1 1    5   27   20 o  149.433   7.0076  257.839   23.939  257.839   23.939   0.0000   0.0000  149.433   7.0076  ?   ?  0.000000 7.007606 
1 1 1    5   28    0 o  404.122   10.593  1886.18   98.049  2105.96  137.755  1660.53  139.588  425.794   14.132  377.251   16.178 48.54318 21.48144 
1 1 1    5   28    1 o  202.317   7.0823  471.186   32.797  471.736   45.519  470.592   47.296  202.032   9.8579  201.717   10.261 0.3150024 14.22943 
1 1 1    5   28    2 o  490.519   12.240  2783.20  137.634  2850.72  193.293  2713.77  196.024  494.025   17.093  481.628   17.785 12.39761 24.66721 
1 1 1    5   28    3 o  224.072   10.228  580.380   52.400  580.380   52.400   0.0000   0.0000  224.072   10.228  ?   ?  0.000000 10.22809 
1 1 1    5   28    4 o  236.351   10.423  645.835   56.338  645.835   56.338   0.0000   0.0000  236.351   10.423  ?   ?  0.000000 10.42342 
1 1 1    5   28    5 o  288.142   8.3395  956.595   55.028  977.779   76.503  933.884   79.212  290.646   11.505  283.864   12.201 6.781891 16.76965 
1 1 1    5   28    6 o  115.671   6.2122  154.177   16.412  185.593   22.937  121.216   23.494  126.748   7.9338  102.003   10.183 24.74454 12.90909 
1 1 1    5   28    7 o  309.882   8.8013  1107.11   62.460  1210.74   86.776  995.717   89.973  323.353   11.726  292.719   13.444 30.63348 17.83913 
1 1 1    5   28    8 o  212.402   10.422  522.098   50.593   0.0000   0.0000  522.098   50.593  ?   ?   212.402   10.422 0.000000 10.42230 
1 1 1    5   28    9 o  150.296   9.3575  261.472   32.081   0.0000   0.0000  261.472   32.081  ?   ?   150.296   9.3575 0.000000 9.357476 
1 1 1    5   28   10 o  260.219   7.9360  780.411   47.286  832.972   65.114  721.761   68.782  268.278   10.608  249.339   12.069 18.93918 16.06857 
1 1 1    5   28   11 o  370.353   13.753  1597.02  116.562  1597.02  116.562   0.0000   0.0000  370.353   13.753  ?   ?  0.000000 13.75297 
1 1 1    5   28   12 o  213.284   7.4048  524.339   36.150  524.339   36.150   0.0000   0.0000  213.284   7.4048  ?   ?  0.000000 7.404826 
1 1 1    5   28   13 o   65.275   6.3982   49.472   9.4513   49.472   9.4513   0.0000   0.0000   65.275   6.3982  ?   ?  0.000000 6.398201 
1 1 1    5   28   14 o  173.595   6.9028  347.428   27.415  347.428   27.415   0.0000   0.0000  173.595   6.9028  ?   ?  0.000000 6.902826 
1 1 1    5   28   16 o  149.437   6.7435  257.624   23.042  257.624   23.042   0.0000   0.0000  149.437   6.7435  ?   ?  0.000000 6.743528 
1 1 1    5   28   17 o   77.013   6.1058   68.666   10.692   68.666   10.692   0.0000   0.0000   77.013   6.1058  ?   ?  0.000000 6.105829 
1 1 1    5   28   18 f  259.195   8.3448  776.550   49.519  776.550   49.519   0.0000   0.0000  259.195   8.3448  ?   ?  0.000000 8.344769 
1 1 1    5   28   19 o   43.541   6.6617   22.333   6.4383   22.333   6.4383   0.0000   0.0000   43.541   6.6617  ?   ?  0.000000 6.661701 
1 1 1    5   28   20 o  164.183   10.942  314.703   40.948  314.703   40.948   0.0000   0.0000  164.183   10.942  ?   ?  0.000000 10.94191 
1 1 1    5   29    0 o  409.748   10.682  1941.63  100.254  2106.39  140.704  1771.74  142.881  425.238   14.455  389.228   16.047 36.01041 21.59753 
1 1 1    5   29    1 o  357.187   9.5966  1473.11   78.509  1469.01  109.767  1477.41  112.335  355.427   13.496  356.337   13.778 -0.9093018 19.28655 
1 1 1    5   29    2 o  283.109   8.2830  924.007   53.700  927.613   74.592  920.129   77.370  282.904   11.526  281.625   12.012 1.278992 16.64686 
1 1 1    5   29    3 o  168.733   6.6708  327.889   25.753  326.013   35.162  330.060   37.823  167.896   9.1703  168.829   9.8149 -0.9331665 13.43232 
1 1 1    5   29    4 o  137.931   8.8378  220.183   27.798  220.183   27.798   0.0000   0.0000  137.931   8.8378  ?   ?  0.000000 8.837799 
1 1 1    5   29    5 o  277.250   11.380  890.871   72.174  890.871   72.174   0.0000   0.0000  277.250   11.380  ?   ?  0.000000 11.37984 
1 1 1    5   29    6 o   43.397   7.9753   22.367   7.6420   24.209   10.266   20.079   11.445   44.901   10.206   41.110   11.627 3.791451 15.47052 
1 1 1    5   29    7 o  250.210   7.7465  721.599   44.380  765.898   61.372  673.046   64.252  257.210   10.430  240.781   11.675 16.42883 15.65544 
1 1 1    5   29    8 o   78.168   6.0173   70.651   10.700   56.114   15.020   85.628   15.246   69.039   9.7624   85.870   7.8308 -16.83080 12.51504 
1 1 1    5   29    9 o  174.110   9.7690  351.295   38.835   0.0000   0.0000  351.295   38.835  ?   ?   174.110   9.7690 0.000000 9.768991 
1 1 1    5   29   10 o  249.405   11.306  722.243   64.472   0.0000   0.0000  722.243   64.472  ?   ?   249.405   11.306 0.000000 11.30566 
1 1 1    5   29   11 o  145.500   8.6167  245.107   28.612  245.107   28.612   0.0000   0.0000  145.500   8.6167  ?   ?  0.000000 8.616655 
1 1 1    5   29   12 o  155.117   6.6683  277.448   23.657  277.448   23.657   0.0000   0.0000  155.117   6.6683  ?   ?  0.000000 6.668291 
1 1 1    5   29   13 o  236.763   7.8563  647.093   42.582  647.093   42.582   0.0000   0.0000  236.763   7.8563  ?   ?  0.000000 7.856292 
1 1 1    5   29   15 o  168.076   8.8183  327.328   33.859  327.328   33.859   0.0000   0.0000  168.076   8.8183  ?   ?  0.000000 8.818345 
1 1 1    5   29   16 o  168.950   8.8898  330.878   34.310  330.878   34.310   0.0000   0.0000  168.950   8.8898  ?   ?  0.000000 8.889765 
1 1 1    5   29   17 o  145.567   6.6317  244.582   22.072  244.582   22.072   0.0000   0.0000  145.567   6.6317  ?   ?  0.000000 6.631675 
1 1 1    5   29   18 o  103.272   6.4225  123.313   15.130  123.313   15.130   0.0000   0.0000  103.272   6.4225  ?   ?  0.000000 6.422468 
1 1 1    5   29   19 o  161.252   11.129  304.094   40.889  304.094   40.889   0.0000   0.0000  161.252   11.129  ?   ?  0.000000 11.12937 
1 1 1    5   29   20 o   25.885   8.7719   7.2053   6.1989   7.2053   6.1989   0.0000   0.0000   25.885   8.7719  ?   ?  0.000000 8.771935 
1 1 1    5   30    0 o  100.857   6.7154  117.561   15.438  124.450   21.040  109.525   22.723  103.462   8.9591   96.758   10.407 6.703789 13.73246 
1 1 1    5   30    1 o   25.311   9.5948   5.2575   7.6549   4.7703   9.6188   6.0989   12.642   26.934   10.606   30.721   12.140 -3.787365 16.12049 
1 1 1    5   30    2 o  161.412   6.5583  300.226   24.217  273.660   33.202  330.425   35.400  153.640   9.4727  168.934   9.1752 -15.29335 13.18773 
1 1 1    5   30    3 o  106.402   6.5172  130.726   15.820  134.595   21.422  126.083   23.465  107.659   8.7552  103.972   9.9664 3.687195 13.26589 
1 1 1    5   30    4 o  300.724   8.5674  1044.06   59.003  1057.44   82.077  1029.75   84.879  301.651   11.892  297.466   12.475 4.184967 17.23500 
1 1 1    5   30    5 o  176.393   9.2644  360.315   37.331  360.315   37.331   0.0000   0.0000  176.393   9.2644  ?   ?  0.000000 9.264396 
1 1 1    5   30    6 o   83.495   8.8596   81.355   16.699   81.355   16.699   0.0000   0.0000   83.495   8.8596  ?   ?  0.000000 8.859587 
1 1 1    5   30    7 o  194.584   6.8960  436.426   30.713  420.251   42.059  454.904   44.954  190.425   9.6663  198.080   9.9315 -7.655228 13.85901 
1 1 1    5   30    8 o  181.133   6.7523  378.198   27.989  409.554   38.426  342.761   40.851  188.112   8.9361  171.743   10.425 16.36894 13.73069 
1 1 1    5   30    9 o  184.332   6.7426  391.708   28.444  387.545   38.912  396.485   41.683  182.874   9.3126  184.853   9.8721 -1.979202 13.57134 
1 1 1    5   30   10 o  106.924   8.9367  132.988   21.705   0.0000   0.0000  132.988   21.705  ?   ?   106.924   8.9367 0.000000 8.936652 
1 1 1    5   30   12 o  121.087   8.3508  170.087   23.038  170.087   23.038   0.0000   0.0000  121.087   8.3508  ?   ?  0.000000 8.350768 
1 1 1    5   30   14 o   46.458   7.0897   25.439   7.3119   25.439   7.3119   0.0000   0.0000   46.458   7.0897  ?   ?  0.000000 7.089734 
1 1 1    5   30   15 o  153.831   6.7776  273.207   23.843  273.207   23.843   0.0000   0.0000  153.831   6.7776  ?   ?  0.000000 6.777618 
1 1 1    5   30   16 o  179.551   9.1133  374.195   37.389  374.195   37.389   0.0000   0.0000  179.551   9.1133  ?   ?  0.000000 9.113306 
1 1 1    5   30   17 o  197.346   7.2766  450.027   32.863  450.027   32.863   0.0000   0.0000  197.346   7.2766  ?   ?  0.000000 7.276556 
1 1 1    5   30   18 o  135.478   6.8066  212.235   21.072  212.235   21.072   0.0000   0.0000  135.478   6.8066  ?   ?  0.000000 6.806577 
1 1 1    5   30   19 o   42.284   8.5418   21.439   7.9945   21.439   7.9945   0.0000   0.0000   42.284   8.5418  ?   ?  0.000000 8.541776 
1 1 1    5   30   20 o  171.315   7.4437  339.899   29.164  339.899   29.164   0.0000   0.0000  171.315   7.4437  ?   ?  0.000000 7.443747 
1 1 1    5   31    0 o  106.073   9.6461  131.242   23.200   0.0000   0.0000  131.242   23.200  ?   ?   106.073   9.6461 0.000000 9.646117 
1 1 1    5   31    1 o  261.194   7.9342  787.719   47.453  797.515   65.835  777.126   68.460  261.944   10.988  258.368   11.588 3.576477 15.96909 
1 1 1    5   31    2 o  215.945   7.2364  537.948   35.773  537.423   49.352  538.529   51.926  215.208   10.031  215.290   10.553 -0.8206177E-01 14.56000 
1 1 1    5   31    3 o   86.517   6.6595   86.687   13.106   85.906   18.019   87.564   19.099   85.701   9.3214   86.442   9.8114 -0.7407913 13.53338 
1 1 1    5   31    4 o   87.645   6.4161   88.890   12.802   97.718   17.923   79.694   18.292   91.584   8.6389   82.399   9.8806 9.184998 13.12468 
1 1 1    5   31    5 o   83.399   6.3999   80.530   12.142   79.947   16.954   81.144   17.398   82.674   9.0958   83.266   9.2715 -0.5917740 12.98827 
1 1 1    5   31    6 o   69.444   9.3995   56.774   14.580   56.774   14.580   0.0000   0.0000   69.444   9.3995  ?   ?  0.000000 9.399498 
1 1 1    5   31    7 o   20.827   9.0993  -1.7315   8.2243  -1.7315   8.2243   0.0000   0.0000   20.827   9.0993  ?   ?  0.000000 9.099339 
1 1 1    5   31    8 o  178.072   6.7131  365.763   27.355  357.745   37.303  375.091   40.235  175.600   9.2999  179.699   9.8041 -4.099335 13.51325 
1 1 1    5   31    9 o  349.114   9.6236  1412.43   76.947  1567.97  106.864  1244.97  110.886  366.357   12.744  325.258   14.911 41.09860 19.61465 
1 1 1    5   31   10 o  142.278   8.6772  234.860   28.167  234.860   28.167   0.0000   0.0000  142.278   8.6772  ?   ?  0.000000 8.677181 
1 1 1    5   31   11 o  118.705   9.0815  163.984   24.525   0.0000   0.0000  163.984   24.525  ?   ?   118.705   9.0815 0.000000 9.081530 
1 1 1    5   31   13 o  109.870   6.6012  139.591   16.550  139.591   16.550   0.0000   0.0000  109.870   6.6012  ?   ?  0.000000 6.601160 
1 1 1    5   31   14 o  103.571   6.3762  124.050   15.066  124.050   15.066   0.0000   0.0000  103.571   6.3762  ?   ?  0.000000 6.376203 
1 1 1    5   31   15 o   98.535   6.4967  112.386   14.593  112.386   14.593   0.0000   0.0000   98.535   6.4967  ?   ?  0.000000 6.496717 
1 1 1    5   31   16 o   35.057   7.2953   14.712   5.6719   14.712   5.6719   0.0000   0.0000   35.057   7.2953  ?   ?  0.000000 7.295325 
1 1 1    5   31   17 o  243.732   10.674  693.677   59.493  693.677   59.493   0.0000   0.0000  243.732   10.674  ?   ?  0.000000 10.67356 
1 1 1    5   31   18 o  175.208   7.4049  355.471   29.675  355.471   29.675   0.0000   0.0000  175.208   7.4049  ?   ?  0.000000 7.404862 
1 1 1    5   31   19 o   20.597   8.3218   2.1513   6.0749   2.1513   6.0749   0.0000   0.0000   20.597   8.3218  ?   ?  0.000000 8.321809 
1 1 1    5   31   20 o   75.362   12.056   68.387   20.127   68.387   20.127   0.0000   0.0000   75.362   12.056  ?   ?  0.000000 12.05621 
1 1 1    5   32    0 f  222.827   7.3885  573.482   37.690  596.921   52.121  547.793   54.565  226.612   10.058  216.764   11.017 9.847321 14.91761 
1 1 1    5   32    1 o  262.298   11.648  802.879   69.863   0.0000   0.0000  802.879   69.863  ?   ?   262.298   11.648 0.000000 11.64762 
1 1 1    5   32    2 o  175.336   6.7812  354.827   27.205  374.799   37.355  332.269   39.700  179.722   9.0963  168.894   10.303 10.82768 13.74363 
1 1 1    5   32    3 o  216.995   10.121  547.431   50.208  547.431   50.208   0.0000   0.0000  216.995   10.121  ?   ?  0.000000 10.12104 
1 1 1    5   32    4 f  155.587   6.5862  279.391   23.438  303.722   32.252  252.162   34.119  161.821   8.7264  147.079   10.182 14.74202 13.40998 
1 1 1    5   32    5 o  101.227   6.3444  118.473   14.649  111.253   20.048  126.743   21.456   97.635   9.0604  104.262   9.0670 -6.627022 12.81800 
1 1 1    5   32    6 o  113.240   6.3090  148.138   16.313  156.778   22.296  138.185   23.931  116.158   8.4305  108.767   9.6994 7.391220 12.85108 
1 1 1    5   32    7 f   60.993   9.9048   44.217   13.375   44.217   13.375   0.0000   0.0000   60.993   9.9048  ?   ?  0.000000 9.904800 
1 1 1    5   32    8 o   76.960   8.9672   69.460   15.525   69.460   15.525   0.0000   0.0000   76.960   8.9672  ?   ?  0.000000 8.967202 
1 1 1    5   32    9 o   78.275   6.3621   71.041   11.318   56.384   15.233   89.105   16.910   69.039   9.9080   87.365   8.5527 -18.32600 13.08882 
1 1 1    5   32   10 o   21.381   7.9556   4.0344   5.2104   4.1065   8.2789   3.9871   6.7047   24.956   9.8359   23.083   8.9219 1.872862 13.27946 
1 1 1    5   32   11 o  210.744   10.556  517.667   50.838   0.0000   0.0000  517.667   50.838  ?   ?   210.744   10.556 0.000000 10.55640 
1 1 1    5   32   13 o  130.733   11.054  200.578   32.819  200.578   32.819   0.0000   0.0000  130.733   11.054  ?   ?  0.000000 11.05414 
1 1 1    5   32   14 o  130.953   6.6504  198.330   19.899  198.330   19.899   0.0000   0.0000  130.953   6.6504  ?   ?  0.000000 6.650369 
1 1 1    5   32   15 o  113.208   6.4694  148.319   16.720  148.319   16.720   0.0000   0.0000  113.208   6.4694  ?   ?  0.000000 6.469387 
1 1 1    5   32   16 o  111.942   6.5049  145.082   16.621  145.082   16.621   0.0000   0.0000  111.942   6.5049  ?   ?  0.000000 6.504932 
1 1 1    5   32   17 o   41.848   12.016   21.059   12.133   21.059   12.133   0.0000   0.0000   41.848   12.016  ?   ?  0.000000 12.01608 
1 1 1    5   32   18 o  195.521   7.7361  443.779   34.606  443.779   34.606   0.0000   0.0000  195.521   7.7361  ?   ?  0.000000 7.736114 
1 1 1    5   32   19 o  112.948   7.1109  148.310   18.319  148.310   18.319   0.0000   0.0000  112.948   7.1109  ?   ?  0.000000 7.110903 
1 1 1    5   32   20 o   27.599   9.3201   8.3406   6.9976   8.3406   6.9976   0.0000   0.0000   27.599   9.3201  ?   ?  0.000000 9.320110 
1 1 1    5   32   21 o   79.714   7.3966   74.479   13.362   74.479   13.362   0.0000   0.0000   79.714   7.3966  ?   ?  0.000000 7.396608 
1 1 1    5   33    0 o  151.861   6.6446  266.447   23.076  270.760   31.304  261.313   34.150  152.591   8.9888  149.638   10.013 2.953033 13.45562 
1 1 1    5   33    1 o  240.027   7.6574  666.317   42.081  680.076   58.049  651.080   61.089  241.550   10.508  236.018   11.324 5.531342 15.44833 
1 1 1    5   33    2 o  226.038   10.933  596.446   56.486   0.0000   0.0000  596.446   56.486  ?   ?   226.038   10.933 0.000000 10.93336 
1 1 1    5   33    3 o  161.029   6.7497  299.560   24.861  346.328   34.071  246.301   36.359  172.748   8.6307  145.007   11.020 27.74159 13.99753 
1 1 1    5   33    4 o   22.444   9.0700   2.5388   7.2180   1.1393   10.312   3.8833   10.107   25.159   10.567   26.726   10.757 -1.566368 15.07860 
1 1 1    5   33    5 o  160.877   6.6026  298.894   24.299  290.575   33.334  308.326   35.495  158.052   9.2403  162.742   9.5561 -4.689926 13.29294 
1 1 1    5   33    6 o  177.208   6.7890  362.707   27.529  382.740   37.754  339.965   40.226  181.499   9.1028  170.694   10.328 10.80453 13.76717 
1 1 1    5   33    7 o  205.597   9.7986  491.908   46.050  491.908   46.050   0.0000   0.0000  205.597   9.7986  ?   ?  0.000000 9.798637 
1 1 1    5   33    8 o  175.708   9.2227  358.997   37.019  358.997   37.019   0.0000   0.0000  175.708   9.2227  ?   ?  0.000000 9.222658 
1 1 1    5   33    9 o  223.499   10.129  582.021   51.762  582.021   51.762   0.0000   0.0000  223.499   10.129  ?   ?  0.000000 10.12901 
1 1 1    5   33   10 f  164.622   9.8645  316.093   37.057   0.0000   0.0000  316.093   37.057  ?   ?   164.622   9.8645 0.000000 9.864500 
1 1 1    5   33   11 o  163.829   6.5234  310.093   24.451  302.352   33.193  319.277   36.154  161.189   9.0189  165.498   9.5703 -4.309067 13.15029 
1 1 1    5   33   12 o   66.930   9.2432   52.971   13.804   52.971   13.804   0.0000   0.0000   66.930   9.2432  ?   ?  0.000000 9.243219 
1 1 1    5   33   13 o   91.527   11.649   99.598   23.890   99.598   23.890   0.0000   0.0000   91.527   11.649  ?   ?  0.000000 11.64948 
1 1 1    5   33   14 o   64.653   12.711   50.796   18.167   50.796   18.167   0.0000   0.0000   64.653   12.711  ?   ?  0.000000 12.71070 
1 1 1    5   33   15 o   52.169   6.9417   32.000   8.0961   32.000   8.0961   0.0000   0.0000   52.169   6.9417  ?   ?  0.000000 6.941693 
1 1 1    5   33   16 o   48.178   10.392   28.160   11.140   28.160   11.140   0.0000   0.0000   48.178   10.392  ?   ?  0.000000 10.39241 
1 1 1    5   33   17 o  170.768   7.5612  338.884   29.527  338.884   29.527   0.0000   0.0000  170.768   7.5612  ?   ?  0.000000 7.561210 
1 1 1    5   33   18 o  156.003   9.4018  285.601   33.468  285.601   33.468   0.0000   0.0000  156.003   9.4018  ?   ?  0.000000 9.401828 
1 1 1    5   33   19 o   15.180   6.9746  -4.0445   5.5489  -4.0445   5.5489   0.0000   0.0000   15.180   6.9746  ?   ?  0.000000 6.974645 
1 1 1    5   33   20 o   47.497   10.854   27.744   11.560   27.744   11.560   0.0000   0.0000   47.497   10.854  ?   ?  0.000000 10.85425 
1 1 1    5   33   21 o  107.088   11.720  138.799   28.302  138.799   28.302   0.0000   0.0000  107.088   11.720  ?   ?  0.000000 11.71979 
1 1 1    5   34    0 o  230.149   7.5241  613.076   39.644  607.718   54.581  619.059   57.678  228.113   10.465  230.026   10.970 -1.913437 15.16090 
1 1 1    5   34    1 o  196.411   7.0815  446.138   31.833  434.932   43.521  459.031   46.682  193.122   9.8630  198.259   10.307 -5.136917 14.26548 
1 1 1    5   34    2 o  204.924   7.1963  485.726   33.754  488.321   46.389  482.806   49.207  204.646   9.9177  203.241   10.598 1.405289 14.51464 
1 1 1    5   34    3 o  118.671   9.5206  164.654   25.683   0.0000   0.0000  164.654   25.683  ?   ?   118.671   9.5206 0.000000 9.520616 
1 1 1    5   34    4 o  149.019   9.5273  259.078   32.376   0.0000   0.0000  259.078   32.376  ?   ?   149.019   9.5273 0.000000 9.527301 
1 1 1    5   34    5 o  101.186   6.5036  118.596   15.006  139.675   20.612   94.823   21.890  109.512   8.2713   89.521   10.890 19.99139 13.67509 
1 1 1    5   34    6 o   35.757   11.742   14.407   11.123   14.407   11.123   0.0000   0.0000   35.757   11.742  ?   ?  0.000000 11.74246 
1 1 1    5   34    7 o  129.486   6.3798  193.875   18.879  188.726   25.658  199.954   27.879  127.236   8.8519  130.858   9.3551 -3.621803 12.87916 
1 1 1    5   34    8 o  149.149   6.4800  257.181   22.103  247.775   29.999  268.351   32.692  145.806   9.0191  151.640   9.4512 -5.834091 13.06409 
1 1 1    5   34   10 o   89.977   8.8353   94.896   17.990   94.896   17.990   0.0000   0.0000   89.977   8.8353  ?   ?  0.000000 8.835314 
1 1 1    5   34   11 o   98.884   6.1632  113.248   13.902   89.694   18.625  142.876   20.889   87.296   9.4578  110.686   8.2926 -23.38966 12.57847 
1 1 1    5   34   12 o   94.699   8.6047  104.977   18.476  104.977   18.476   0.0000   0.0000   94.699   8.6047  ?   ?  0.000000 8.604696 
1 1 1    5   34   13 o   56.478   8.0493   37.724   10.127   37.724   10.127   0.0000   0.0000   56.478   8.0493  ?   ?  0.000000 8.049293 
1 1 1    5   34   14 o  213.608   12.328  540.888   60.112  540.888   60.112   0.0000   0.0000  213.608   12.328  ?   ?  0.000000 12.32804 
1 1 1    5   34   15 o  158.428   7.2336  291.570   26.202  291.570   26.202   0.0000   0.0000  158.428   7.2336  ?   ?  0.000000 7.233614 
1 1 1    5   34   16 o   85.483   7.8747   85.679   15.258   85.679   15.258   0.0000   0.0000   85.483   7.8747  ?   ?  0.000000 7.874715 
1 1 1    5   34   17 o   33.217   11.019   12.507   9.7864   12.507   9.7864   0.0000   0.0000   33.217   11.019  ?   ?  0.000000 11.01887 
1 1 1    5   34   18 o   37.630   11.146   17.116   10.297   17.116   10.297   0.0000   0.0000   37.630   11.146  ?   ?  0.000000 11.14638 
1 1 1    5   34   19 o   74.759   7.4677   65.843   12.627   65.843   12.627   0.0000   0.0000   74.759   7.4677  ?   ?  0.000000 7.467693 
1 1 1    5   34   20 o   44.892   9.2455   24.633   9.1978   24.633   9.1978   0.0000   0.0000   44.892   9.2455  ?   ?  0.000000 9.245492 
1 1 1    5   34   21 o   48.809   13.135   30.207   15.019   30.207   15.019   0.0000   0.0000   48.809   13.135  ?   ?  0.000000 13.13523 
1 1 1    5   35    0 o  182.580   9.5679  389.408   39.907  389.408   39.907   0.0000   0.0000  182.580   9.5679  ?   ?  0.000000 9.567942 
1 1 1    5   35    1 o  147.143   6.6424  250.624   22.348  245.219   30.148  257.216   33.297  144.918   9.1211  148.210   9.8559 -3.291199 13.42882 
1 1 1    5   35    2 o  150.244   6.7095  261.319   23.051  279.332   31.413  240.304   33.930  154.779   8.8906  143.061   10.417 11.71803 13.69528 
1 1 1    5   35    3 o  130.076   6.3751  195.799   18.952  182.896   25.862  210.766   27.854  125.090   9.0804  134.322   9.0993 -9.231873 12.85498 
1 1 1    5   35    4 o   51.493   11.331   32.249   13.011   0.0000   0.0000   32.249   13.011  ?   ?    51.493   11.331 0.000000 11.33063 
1 1 1    5   35    6 o  150.221   6.5294  261.165   22.432  268.945   30.747  252.312   32.799  151.838   8.8721  146.767   9.8046 5.070541 13.22288 
1 1 1    5   35    7 o  131.216   6.4456  199.336   19.329  212.993   26.309  183.319   28.492  135.150   8.5353  124.927   10.033 10.22295 13.17248 
1 1 1    5   35    8 o   35.839   12.308   13.964   12.211   0.0000   0.0000   13.964   12.211  ?   ?    35.839   12.308 0.000000 12.30773 
1 1 1    5   35    9 o  125.132   6.3546  181.313   18.169  180.315   24.533  182.524   27.039  124.247   8.6677  124.770   9.5252 -0.5226059 12.87861 
1 1 1    5   35   10 f   53.546   10.319   34.629   12.208   34.629   12.208   0.0000   0.0000   53.546   10.319  ?   ?  0.000000 10.31926 
1 1 1    5   35   11 o  181.703   9.3271  386.324   38.721  386.324   38.721   0.0000   0.0000  181.703   9.3271  ?   ?  0.000000 9.327108 
1 1 1    5   35   12 o  139.287   8.7582  227.016   27.824  227.016   27.824   0.0000   0.0000  139.287   8.7582  ?   ?  0.000000 8.758212 
1 1 1    5   35   13 o  109.073   6.8638  138.406   17.076  138.406   17.076   0.0000   0.0000  109.073   6.8638  ?   ?  0.000000 6.863844 
1 1 1    5   35   14 o   95.514   7.4812  106.678   16.250  106.678   16.250   0.0000   0.0000   95.514   7.4812  ?   ?  0.000000 7.481212 
1 1 1    5   35   15 o  135.263   12.334  220.116   37.826  220.116   37.826   0.0000   0.0000  135.263   12.334  ?   ?  0.000000 12.33425 
1 1 1    5   35   16 o  172.321   7.4626  346.754   29.410  346.754   29.410   0.0000   0.0000  172.321   7.4626  ?   ?  0.000000 7.462554 
1 1 1    5   35   17 o   94.360   7.7281  104.765   16.571  104.765   16.571   0.0000   0.0000   94.360   7.7281  ?   ?  0.000000 7.728129 
1 1 1    5   35   18 o   87.506   7.5238   90.242   14.947   90.242   14.947   0.0000   0.0000   87.506   7.5238  ?   ?  0.000000 7.523829 
1 1 1    5   35   19 o   33.927   10.703   13.749   9.3034   13.749   9.3034   0.0000   0.0000   33.927   10.703  ?   ?  0.000000 10.70270 
1 1 1    5   35   20 o  106.047   7.4506  132.708   17.998  132.708   17.998   0.0000   0.0000  106.047   7.4506  ?   ?  0.000000 7.450612 
1 1 1    5   35   21 o   14.317   6.5767  -3.4691   4.9295  -3.4691   4.9295   0.0000   0.0000   14.317   6.5767  ?   ?  0.000000 6.576708 
1 1 1    5   35   22 o   44.439   11.150   25.039   11.338   25.039   11.338   0.0000   0.0000   44.439   11.150  ?   ?  0.000000 11.14961 
1 1 1    5   36    0 o  164.538   9.3059  316.946   34.958  316.946   34.958   0.0000   0.0000  164.538   9.3059  ?   ?  0.000000 9.305868 
1 1 1    5   36    1 o  135.764   8.9558  215.701   27.718  215.701   27.718   0.0000   0.0000  135.764   8.9558  ?   ?  0.000000 8.955769 
1 1 1    5   36    2 o   94.322   6.7680  103.460   14.537   89.916   19.104  122.089   22.406   87.210   9.7204  101.775   9.7213 -14.56497 13.74737 
1 1 1    5   36    3 o   61.666   7.5561   44.736   10.459   55.069   14.882   34.652   14.701   67.978   9.8355   53.140   12.310 14.83786 15.75665 
1 1 1    5   36    4 o  112.558   8.9888  148.538   23.001  148.538   23.001   0.0000   0.0000  112.558   8.9888  ?   ?  0.000000 8.988824 
1 1 1    5   36    5 o  179.304   10.023  377.364   41.034   0.0000   0.0000  377.364   41.034  ?   ?   179.304   10.023 0.000000 10.02275 
1 1 1    5   36    6 f   96.786   9.7579  110.588   21.355   0.0000   0.0000  110.588   21.355  ?   ?    96.786   9.7579 0.000000 9.757891 
1 1 1    5   36    7 o  206.429   10.626  501.847   50.114   0.0000   0.0000  501.847   50.114  ?   ?   206.429   10.626 0.000000 10.62567 
1 1 1    5   36    8 o  172.944   6.7509  346.930   26.714  339.345   36.319  355.869   39.430  170.122   9.3486  173.980   9.9273 -3.857803 13.63630 
1 1 1    5   36    9 o   87.553   6.5550   89.242   13.061   91.016   17.438   86.976   19.713   87.896   8.7711   85.478   10.265 2.417519 13.50191 
1 1 1    5   36   10 o  114.634   6.6137  152.749   17.307  133.566   22.331  181.600   27.386  106.451   9.2422  124.076   9.7053 -17.62520 13.40194 
1 1 1    5   36   11 o  194.105   9.6675  443.468   42.882  443.468   42.882   0.0000   0.0000  194.105   9.6675  ?   ?  0.000000 9.667454 
1 1 1    5   36   12 o   67.820   9.1295   54.845   13.834   54.845   13.834   0.0000   0.0000   67.820   9.1295  ?   ?  0.000000 9.129538 
1 1 1    5   36   13 o   37.732   11.107   17.255   10.251   17.255   10.251   0.0000   0.0000   37.732   11.107  ?   ?  0.000000 11.10701 
1 1 1    5   36   14 o   21.360   9.1579  -0.1289   8.0211  -0.1289   8.0211   0.0000   0.0000   21.360   9.1579  ?   ?  0.000000 9.157921 
1 1 1    5   36   15 o   64.759   8.4596   50.063   12.259   50.063   12.259   0.0000   0.0000   64.759   8.4596  ?   ?  0.000000 8.459564 
1 1 1    5   36   16 o   80.832   14.614   83.029   26.083   83.029   26.083   0.0000   0.0000   80.832   14.614  ?   ?  0.000000 14.61380 
1 1 1    5   36   17 o   47.692   10.720   28.320   11.434   28.320   11.434   0.0000   0.0000   47.692   10.720  ?   ?  0.000000 10.71975 
1 1 1    5   36   18 o   62.687   8.4702   47.272   11.861   47.272   11.861   0.0000   0.0000   62.687   8.4702  ?   ?  0.000000 8.470204 
1 1 1    5   36   19 o   23.197   9.0664   4.1541   6.9838   4.1541   6.9838   0.0000   0.0000   23.197   9.0664  ?   ?  0.000000 9.066385 
1 1 1    5   36   20 o   45.617   9.3087   25.774   9.4046   25.774   9.4046   0.0000   0.0000   45.617   9.3087  ?   ?  0.000000 9.308681 
1 1 1    5   36   21 o  101.757   7.5298  123.251   17.441  123.251   17.441   0.0000   0.0000  101.757   7.5298  ?   ?  0.000000 7.529777 
1 1 1    5   37    0 o  131.181   6.7003  200.024   20.083  220.745   27.546  176.514   29.342  137.148   8.8080  121.925   10.603 15.22247 13.78416 
1 1 1    5   37    1 o   36.399   12.645   14.468   12.903   14.468   12.903   0.0000   0.0000   36.399   12.645  ?   ?  0.000000 12.64508 
1 1 1    5   37    2 o   46.294   11.632   26.377   12.328   26.377   12.328   0.0000   0.0000   46.294   11.632  ?   ?  0.000000 11.63228 
1 1 1    5   37    3 o  105.258   8.8365  130.394   21.126  130.394   21.126   0.0000   0.0000  105.258   8.8365  ?   ?  0.000000 8.836464 
1 1 1    5   37    4 o  133.127   9.4929  208.870   28.781   0.0000   0.0000  208.870   28.781  ?   ?   133.127   9.4929 0.000000 9.492901 
1 1 1    5   37    5 o   76.288   6.8673   68.060   11.882   55.156   16.398   82.322   17.239   67.526   10.969   83.361   9.1724 -15.83537 14.29902 
1 1 1    5   37    6 o   95.490   9.8521  108.280   21.258   0.0000   0.0000  108.280   21.258  ?   ?    95.490   9.8521 0.000000 9.852147 
1 1 1    5   37    7 o  107.281   9.6861  136.358   23.565   0.0000   0.0000  136.358   23.565  ?   ?   107.281   9.6861 0.000000 9.686139 
1 1 1    5   37    8 o   94.633   6.4550  104.347   13.920  101.576   18.807  107.703   20.700   92.666   8.9651   95.228   9.6135 -2.561676 13.14506 
1 1 1    5   37    9 o  102.060   6.6079  121.457   15.377  114.474   19.995  131.566   24.058   98.368   8.9651  105.082   10.112 -6.714195 13.51371 
1 1 1    5   37   10 o  105.122   6.6179  128.924   15.867  107.227   20.811  159.047   24.522   94.852   9.7077  115.857   9.3112 -21.00525 13.45138 
1 1 1    5   37   11 o   69.996   7.4143   57.807   11.716   51.997   14.828   67.465   19.117   65.510   10.206   74.274   11.607 -8.764442 15.45576 
1 1 1    5   37   12 o  114.713   9.1197  156.287   23.785  156.287   23.785   0.0000   0.0000  114.713   9.1197  ?   ?  0.000000 9.119678 
1 1 1    5   37   13 o   77.570   8.0006   71.391   14.023   71.391   14.023   0.0000   0.0000   77.570   8.0006  ?   ?  0.000000 8.000593 
1 1 1    5   37   14 o   91.145   7.5470   98.125   15.628   98.125   15.628   0.0000   0.0000   91.145   7.5470  ?   ?  0.000000 7.547041 
1 1 1    5   37   15 o   47.800   9.9737   28.272   10.575   28.272   10.575   0.0000   0.0000   47.800   9.9737  ?   ?  0.000000 9.973741 
1 1 1    5   37   16 o   94.302   13.948  113.175   29.244  113.175   29.244   0.0000   0.0000   94.302   13.948  ?   ?  0.000000 13.94755 
1 1 1    5   37   17 o   24.971   9.8412   4.7088   8.2874   4.7088   8.2874   0.0000   0.0000   24.971   9.8412  ?   ?  0.000000 9.841212 
1 1 1    5   37   18 o   26.344   9.5778   7.1391   7.4805   7.1391   7.4805   0.0000   0.0000   26.344   9.5778  ?   ?  0.000000 9.577833 
1 1 1    5   37   19 o   62.521   8.0946   47.251   11.330   47.251   11.330   0.0000   0.0000   62.521   8.0946  ?   ?  0.000000 8.094556 
1 1 1    5   37   20 o   43.971   11.477   24.914   11.691   24.914   11.691   0.0000   0.0000   43.971   11.477  ?   ?  0.000000 11.47723 
1 1 1    5   37   21 f   36.884   11.477   17.241   10.735   17.241   10.735   0.0000   0.0000   36.884   11.477  ?   ?  0.000000 11.47676 
1 1 1    5   37   22 o   26.354   10.846   4.1560   10.552   4.1560   10.552   0.0000   0.0000   26.354   10.846  ?   ?  0.000000 10.84610 
1 1 1    5   38    0 o  110.189   6.8610  141.812   17.245  140.253   23.252  143.719   25.710  108.691   9.4247  109.652   10.350 -0.9612656 13.99835 
1 1 1    5   38    1 o   62.847   7.7833   46.815   10.974   46.136   14.695   47.671   16.502   61.485   10.820   62.124   12.022 -0.6391220 16.17416 
1 1 1    5   38    2 o  112.704   9.2135  150.499   23.597  150.499   23.597   0.0000   0.0000  112.704   9.2135  ?   ?  0.000000 9.213548 
1 1 1    5   38    3 o   77.379   9.9427   71.876   17.230   71.876   17.230   0.0000   0.0000   77.379   9.9427  ?   ?  0.000000 9.942730 
1 1 1    5   38    4 o   49.031   8.8291   29.064   9.5591   29.201   13.320   28.917   13.727   48.404   12.051   48.125   12.374 0.2792053 17.27212 
1 1 1    5   38    5 o  117.628   6.5156  161.344   17.501  169.923   23.889  151.406   25.711  119.918   8.7503  112.613   10.065 7.304367 13.33708 
1 1 1    5   38    6 o   11.532   5.6917 -11.8854   5.4369  -2.5450   8.7008 -17.8688   6.9639   20.782   9.2084   12.331   6.1462 8.451062 11.07113 
1 1 1    5   38    7 o   69.376   10.586   58.533   16.303   0.0000   0.0000   58.533   16.303  ?   ?    69.376   10.586 0.000000 10.58556 
1 1 1    5   38    8 o   38.593   13.606   16.677   14.973   0.0000   0.0000   16.677   14.973  ?   ?    38.593   13.606 0.000000 13.60585 
1 1 1    5   38    9 o   54.613   8.1974   35.804   9.9463   25.733   12.462   53.478   16.509   45.307   11.861   65.849   11.346 -20.54148 16.41407 
1 1 1    5   38   10 o   75.744   7.1444   67.719   12.259   50.689   15.395   97.223   20.264   64.182   10.850   89.745   10.021 -25.56327 14.76920 
1 1 1    5   38   11 o   66.936   7.6701   53.320   11.557   69.368   15.380   32.507   17.516   75.970   9.0063   50.229   14.443 25.74118 17.02061 
1 1 1    5   38   12 o   79.213   9.4977   75.863   16.904   75.863   16.904   0.0000   0.0000   79.213   9.4977  ?   ?  0.000000 9.497697 
1 1 1    5   38   13 o   75.049   9.6594   68.445   16.234   68.445   16.234   0.0000   0.0000   75.049   9.6594  ?   ?  0.000000 9.659380 
1 1 1    5   38   14 o   34.197   10.714   14.239   9.3383   14.239   9.3383   0.0000   0.0000   34.197   10.714  ?   ?  0.000000 10.71375 
1 1 1    5   38   15 o   81.686   7.7454   79.682   14.331   79.682   14.331   0.0000   0.0000   81.686   7.7454  ?   ?  0.000000 7.745394 
1 1 1    5   38   16 o   95.921   7.5817  109.664   16.536  109.664   16.536   0.0000   0.0000   95.921   7.5817  ?   ?  0.000000 7.581682 
1 1 1    5   38   17 o   62.459   16.624   54.414   24.222   54.414   24.222   0.0000   0.0000   62.459   16.624  ?   ?  0.000000 16.62441 
1 1 1    5   38   18 o  116.585   7.9694  163.128   21.172  163.128   21.172   0.0000   0.0000  116.585   7.9694  ?   ?  0.000000 7.969448 
1 1 1    5   38   19 o   54.502   9.0452   36.850   10.905   36.850   10.905   0.0000   0.0000   54.502   9.0452  ?   ?  0.000000 9.045234 
1 1 1    5   38   21 o   52.264   9.0833   34.237   10.488   34.237   10.488   0.0000   0.0000   52.264   9.0833  ?   ?  0.000000 9.083340 
1 1 1    5   38   22 o   58.302   8.6261   42.262   11.182   42.262   11.182   0.0000   0.0000   58.302   8.6261  ?   ?  0.000000 8.626086 
1 1 1    5   39    0 f   73.013   7.1930   63.006   11.883   73.499   15.954   49.930   17.810   78.259   9.0600   62.891   12.789 15.36847 15.67308 
1 1 1    5   39    1 o   54.013   11.190   36.343   13.399   36.343   13.399   0.0000   0.0000   54.013   11.190  ?   ?  0.000000 11.18979 
1 1 1    5   39    2 o  128.269   6.4965  192.422   19.041  189.125   25.845  196.337   28.158  126.016   9.0060  128.047   9.6640 -2.031593 13.20986 
1 1 1    5   39    4 o   59.241   10.307   43.127   13.489   43.127   13.489   0.0000   0.0000   59.241   10.307  ?   ?  0.000000 10.30682 
1 1 1    5   39    5 o   92.994   6.5628  101.498   13.901   79.012   18.964  127.610   20.436   80.482   10.531  103.455   8.6973 -22.97312 13.65823 
1 1 1    5   39    6 o   40.209   9.1961   19.966   8.2920   7.1144   11.533   33.718   11.930   29.675   11.635   52.163   10.342 -22.48727 15.56751 
1 1 1    5   39    7 o   81.565   7.1937   78.684   13.313   68.995   16.936   94.354   21.539   75.228   10.073   87.711   10.950 -12.48320 14.87856 
1 1 1    5   39    8 o   63.879   12.894   52.013   18.230   0.0000   0.0000   52.013   18.230  ?   ?    63.879   12.894 0.000000 12.89359 
1 1 1    5   39    9 o   75.683   11.617   71.392   19.513   0.0000   0.0000   71.392   19.513  ?   ?    75.683   11.617 0.000000 11.61725 
1 1 1    5   39   10 f   29.134   10.409   9.1174   8.7883   2.4075   11.140   20.178   14.302   26.204   10.993   40.429   13.317 -14.22471 17.26800 
1 1 1    5   39   11 o   61.909   8.0369   46.166   11.137   37.314   15.125   56.650   16.460   53.829   12.498   67.367   11.040 -13.53783 16.67586 
1 1 1    5   39   12 o   48.418   11.889   30.125   13.097   30.125   13.097   0.0000   0.0000   48.418   11.889  ?   ?  0.000000 11.88866 
1 1 1    5   39   13 o   24.553   10.276   2.2731   9.6986   2.2731   9.6986   0.0000   0.0000   24.553   10.276  ?   ?  0.000000 10.27595 
1 1 1    5   39   14 o   39.526   11.704   19.955   11.356   19.955   11.356   0.0000   0.0000   39.526   11.704  ?   ?  0.000000 11.70427 
1 1 1    5   39   15 o   89.680   7.6995   96.512   15.676   96.512   15.676   0.0000   0.0000   89.680   7.6995  ?   ?  0.000000 7.699525 
1 1 1    5   39   16 o   49.721   9.6835   31.089   10.641   31.089   10.641   0.0000   0.0000   49.721   9.6835  ?   ?  0.000000 9.683483 
1 1 1    5   39   17 o   51.884   10.471   34.392   12.025   34.392   12.025   0.0000   0.0000   51.884   10.471  ?   ?  0.000000 10.47117 
1 1 1    5   39   18 o   51.901   17.038   39.311   23.418   39.311   23.418   0.0000   0.0000   51.901   17.038  ?   ?  0.000000 17.03776 
1 1 1    5   39   19 o   44.178   10.137   25.193   10.048   25.193   10.048   0.0000   0.0000   44.178   10.137  ?   ?  0.000000 10.13669 
1 1 1    5   39   20 o   20.684   8.7331   1.3257   7.1022   1.3257   7.1022   0.0000   0.0000   20.684   8.7331  ?   ?  0.000000 8.733053 
1 1 1    5   39   21 o   63.053   11.339   52.286   15.788   52.286   15.788   0.0000   0.0000   63.053   11.339  ?   ?  0.000000 11.33947 
1 1 1    5   39   22 o   11.734   5.7960 -12.1048   5.6786 -12.1048   5.6786   0.0000   0.0000   11.734   5.7960  ?   ?  0.000000 5.795960 
1 1 1    5   40    0 o   26.855   10.788   4.9648   10.145   4.9648   10.145   0.0000   0.0000   26.855   10.788  ?   ?  0.000000 10.78774 
1 1 1    5   40    1 o   70.141   7.3998   58.682   11.719   75.714   16.468   41.205   16.681   78.950   9.2757   56.326   13.158 22.62345 16.09852 
1 1 1    5   40    2 o   35.657   11.718   15.385   11.077   0.0000   0.0000   15.385   11.077  ?   ?    35.657   11.718 0.000000 11.71828 
1 1 1    5   40    3 o   67.294   7.1031   53.899   10.793   53.350   14.549   54.571   16.093   65.820   9.9530   66.097   11.008 -0.2768173 14.84037 
1 1 1    5   40    4 o  101.160   9.1359  123.635   20.959  123.635   20.959   0.0000   0.0000  101.160   9.1359  ?   ?  0.000000 9.135932 
1 1 1    5   40    5 o  112.198   8.7883  151.405   22.424  151.405   22.424   0.0000   0.0000  112.198   8.7883  ?   ?  0.000000 8.788256 
1 1 1    5   40    6 o   90.332   7.1120   96.804   14.609   97.970   18.382   94.805   24.070   89.963   9.0351   86.473   12.505 3.490196 15.42739 
1 1 1    5   40    7 o   81.448   7.2467   78.970   13.389   68.122   16.781   97.973   22.211   74.309   10.113   88.675   11.174 -14.36573 15.07101 
1 1 1    5   40    8 o   52.982   9.2622   34.695   10.840   45.005   14.294   20.736   16.632   59.802   10.825   41.038   14.350 18.76415 17.97469 
1 1 1    5   40    9 o   32.360   12.498   10.032   13.149   0.0000   0.0000   10.032   13.149  ?   ?    32.360   12.498 0.000000 12.49781 
1 1 1    5   40   10 o   89.681   11.284  101.030   22.686   0.0000   0.0000  101.030   22.686  ?   ?    89.681   11.284 0.000000 11.28393 
1 1 1    5   40   11 o   66.009   7.8318   52.663   11.620   58.675   15.769   45.518   17.190   68.473   10.370   58.728   13.102 9.745609 16.70915 
1 1 1    5   40   12 o   30.600   11.469   9.7346   10.867   9.7346   10.867   0.0000   0.0000   30.600   11.469  ?   ?  0.000000 11.46859 
1 1 1    5   40   13 o   54.654   9.6479   37.459   11.646   37.459   11.646   0.0000   0.0000   54.654   9.6479  ?   ?  0.000000 9.647861 
1 1 1    5   40   14 f   49.027   11.639   31.491   12.884   31.491   12.884   0.0000   0.0000   49.027   11.639  ?   ?  0.000000 11.63892 
1 1 1    5   40   15 o   23.021   9.8253   1.1684   9.1563   1.1684   9.1563   0.0000   0.0000   23.021   9.8253  ?   ?  0.000000 9.825276 
1 1 1    5   40   16 o   26.376   10.058   6.7970   8.4416   6.7970   8.4416   0.0000   0.0000   26.376   10.058  ?   ?  0.000000 10.05758 
1 1 1    5   40   17 o   33.494   11.300   14.067   10.287   14.067   10.287   0.0000   0.0000   33.494   11.300  ?   ?  0.000000 11.30044 
1 1 1    5   40   18 o   23.123   11.088 -18.4822   16.911 -18.4822   16.911   0.0000   0.0000   23.123   11.088  ?   ?  0.000000 11.08843 
1 1 1    5   40   19 o   51.644   10.061   34.566   11.483   34.566   11.483   0.0000   0.0000   51.644   10.061  ?   ?  0.000000 10.06128 
1 1 1    5   40   20 o   29.910   11.162   10.090   10.272   10.090   10.272   0.0000   0.0000   29.910   11.162  ?   ?  0.000000 11.16243 
1 1 1    5   40   21 o   32.639   11.527   13.311   10.752   13.311   10.752   0.0000   0.0000   32.639   11.527  ?   ?  0.000000 11.52747 
1 1 1    5   41    0 o   34.807   12.262   14.358   12.159   0.0000   0.0000   14.358   12.159  ?   ?    34.807   12.262 0.000000 12.26158 
1 1 1    5   41    1 o   21.155   9.2795  -1.1498   8.6287   0.0000   0.0000  -1.1498   8.6287  ?   ?    21.155   9.2795 0.000000 9.279466 
1 1 1    5   41    2 o   36.587   9.4882   16.899   8.0243   14.720   10.712   19.687   12.113   34.648   11.529   39.179   12.191 -4.531380 16.77929 
1 1 1    5   41    3 o  148.675   6.6504  261.706   22.609  261.432   31.104  262.013   32.921  146.381   9.3173  145.984   9.8957 0.3969727 13.59181 
1 1 1    5   41    4 o   22.312   9.0829   2.9125   7.3002   13.240   10.334  -7.3762   10.314   33.218   11.325   20.203   9.3630 13.01484 14.69404 
1 1 1    5   41    5 o   82.816   7.4029   82.269   13.906   87.102   17.320   73.500   23.328   84.300   9.1069   74.045   14.260 10.25523 16.92032 
1 1 1    5   41    6 o   66.750   10.021   55.709   14.862   55.709   14.862   0.0000   0.0000   66.750   10.021  ?   ?  0.000000 10.02147 
1 1 1    5   41    7 o   79.570   7.5673   76.241   13.638   75.451   17.850   77.348   21.137   77.634   10.282   77.248   12.352 0.3855667 16.07156 
1 1 1    5   41    8 o   35.639   10.593   16.163   9.2877   20.963   12.194   9.5324   14.333   40.104   12.188   32.435   12.892 7.668552 17.74077 
1 1 1    5   41    9 o   34.563   10.470   15.137   9.0088   16.865   11.945   12.858   13.720   36.562   12.175   34.166   12.869 2.395878 17.71533 
1 1 1    5   41   10 o   35.112   13.161   13.984   14.313   0.0000   0.0000   13.984   14.313  ?   ?    35.112   13.161 0.000000 13.16127 
1 1 1    5   41   12 o   40.766   11.645   21.972   11.424   21.972   11.424   0.0000   0.0000   40.766   11.645  ?   ?  0.000000 11.64509 
1 1 1    5   41   13 o   34.802   10.716   15.595   9.3880   15.595   9.3880   0.0000   0.0000   34.802   10.716  ?   ?  0.000000 10.71640 
1 1 1    5   41   14 o   25.620   10.200   5.4248   8.9873   5.4248   8.9873   0.0000   0.0000   25.620   10.200  ?   ?  0.000000 10.19997 
1 1 1    5   41   15 o   18.261   8.4549  -5.6904   8.3808  -5.6904   8.3808   0.0000   0.0000   18.261   8.4549  ?   ?  0.000000 8.454944 
1 1 1    5   41   16 o   51.842   10.455   35.194   11.996   35.194   11.996   0.0000   0.0000   51.842   10.455  ?   ?  0.000000 10.45516 
1 1 1    5   41   17 o   22.941   9.9270   0.7568   9.5940   0.7568   9.5940   0.0000   0.0000   22.941   9.9270  ?   ?  0.000000 9.927043 
1 1 1    5   41   18 o   25.245   10.515   3.8518   10.085   3.8518   10.085   0.0000   0.0000   25.245   10.515  ?   ?  0.000000 10.51542 
1 1 1    5   41   19 o   31.559   13.402   7.0679   16.889   7.0679   16.889   0.0000   0.0000   31.559   13.402  ?   ?  0.000000 13.40226 
1 1 1    5   41   20 o   24.020   9.6789   4.6017   8.1936   4.6017   8.1936   0.0000   0.0000   24.020   9.6789  ?   ?  0.000000 9.678892 
1 1 1    5   42    0 o   31.438   12.025   10.410   12.092   0.0000   0.0000   10.410   12.092  ?   ?    31.438   12.025 0.000000 12.02518 
1 1 1    5   42    1 f   43.043   12.643   24.935   13.295   0.0000   0.0000   24.935   13.295  ?   ?    43.043   12.643 0.000000 12.64302 
1 1 1    5   42    2 o   57.021   7.9632   39.939   10.126   40.703   14.078   39.120   14.574   55.753   11.400   54.262   12.032 1.490719 16.57495 
1 1 1    5   42    3 o   30.817   10.271   11.616   8.5009   12.698   11.053   10.048   13.301   32.691   11.673   31.881   12.497 0.8104591 17.10096 
1 1 1    5   42    4 o   82.279   7.4280   81.895   13.860   74.182   16.946   97.475   24.087   76.791   9.8532   85.911   12.605 -9.119568 15.99903 
1 1 1    5   42    5 o   69.287   8.0019   58.752   12.477   58.807   15.261   58.641   21.666   68.113   10.078   64.506   14.945 3.606979 18.02495 
1 1 1    5   42    6 o   58.447   9.4902   43.099   12.280   24.045   15.638   73.750   19.833   42.119   13.927   75.011   11.933 -32.89142 18.34024 
1 1 1    5   42    7 o   89.594   9.7911  100.863   19.783  100.863   19.783   0.0000   0.0000   89.594   9.7911  ?   ?  0.000000 9.791077 
1 1 1    5   42    8 o   26.612   10.134   7.0622   8.5640   0.5668   11.318   15.764   13.100   24.722   10.740   35.570   12.708 -10.84783 16.63797 
1 1 1    5   42    9 o   25.401   9.8802   5.9226   8.2621   17.892   10.771 -11.1910   12.879   36.893   11.498   21.407   10.094 15.48685 15.30045 
1 1 1    5   42   10 o   19.475   8.5197  -0.6132   7.2306  -7.9939   9.3055   10.634   11.487   18.480   8.6723   31.044   11.757 -12.56379 14.60941 
1 1 1    5   42   12 o   60.734   11.154   48.784   14.957   48.784   14.957   0.0000   0.0000   60.734   11.154  ?   ?  0.000000 11.15378 
1 1 1    5   42   13 o   39.018   10.870   20.385   10.083   20.385   10.083   0.0000   0.0000   39.018   10.870  ?   ?  0.000000 10.87015 
1 1 1    5   42   14 o   26.747   10.438   6.9756   9.2456   6.9756   9.2456   0.0000   0.0000   26.747   10.438  ?   ?  0.000000 10.43812 
1 1 1    5   42   15 f   35.684   11.158   17.042   10.134   17.042   10.134   0.0000   0.0000   35.684   11.158  ?   ?  0.000000 11.15798 
1 1 1    5   42   16 o   28.932   11.793   7.3395   12.327   7.3395   12.327   0.0000   0.0000   28.932   11.793  ?   ?  0.000000 11.79350 
1 1 1    5   42   17 o   29.999   11.386   10.262   10.788   10.262   10.788   0.0000   0.0000   29.999   11.386  ?   ?  0.000000 11.38600 
1 1 1    5   42   18 o   19.793   9.2680  -7.7373   10.529  -7.7373   10.529   0.0000   0.0000   19.793   9.2680  ?   ?  0.000000 9.267955 
1 1 1    5   42   19 o   34.857   14.534   13.472   19.293   13.472   19.293   0.0000   0.0000   34.857   14.534  ?   ?  0.000000 14.53380 
1 1 1    5   43    0 o   36.302   9.6308   17.203   8.1458   13.134   10.922   22.304   12.228   32.554   11.606   40.366   12.191 -7.812313 16.83277 
1 1 1    5   43    1 o   32.405   9.8854   13.555   8.0121   24.825   11.857   4.0864   10.869   42.693   11.747   26.100   10.898 16.59325 16.02366 
1 1 1    5   43    2 o   38.085   14.118   18.996   16.381   0.0000   0.0000   18.996   16.381  ?   ?    38.085   14.118 0.000000 14.11836 
1 1 1    5   43    3 o   27.543   10.545   7.8342   9.3029  -0.0000   10.906   28.767   17.827   23.837   10.445   44.524   14.874 -20.68630 18.17530 
1 1 1    5   43    4 o   25.510   9.6629   6.6696   7.7602   6.9160   9.0448   5.9823   15.106   26.631   10.344   30.142   12.732 -3.510862 16.40414 
1 1 1    5   43    5 o   33.405   11.382   14.321   10.438   12.058   12.937   18.541   17.667   32.479   12.435   38.003   14.536 -5.524712 19.12865 
1 1 1    5   43    6 o   35.258   10.975   16.448   9.8164   22.209   12.790   8.1920   15.313   40.130   12.534   31.332   12.996 8.797731 18.05532 
1 1 1    5   43    7 o   69.692   7.9677   60.214   12.501   52.450   16.680   70.165   18.883   62.042   12.162   72.291   11.801 -10.24916 16.94666 
1 1 1    5   43    8 o   17.028   8.1922 -12.1256   9.4042 -12.1256   9.4042   0.0000   0.0000   17.028   8.1922  ?   ?  0.000000 8.192233 
1 1 1    5   43    9 o   40.929   10.191   22.275   9.5252   16.933   12.664   29.236   14.455   35.716   12.519   45.248   13.153 -9.532265 18.15849 
1 1 1    5   43   10 o   52.008   13.487   39.022   16.214   0.0000   0.0000   39.022   16.214  ?   ?    52.008   13.487 0.000000 13.48726 
1 1 1    5   43   11 o   32.469   11.959   13.099   11.720   13.099   11.720   0.0000   0.0000   32.469   11.959  ?   ?  0.000000 11.95915 
1 1 1    5   43   13 o   45.423   10.669   27.883   10.920   27.883   10.920   0.0000   0.0000   45.423   10.669  ?   ?  0.000000 10.66944 
1 1 1    5   43   14 f   58.632   9.7036   44.856   12.587   44.856   12.587   0.0000   0.0000   58.632   9.7036  ?   ?  0.000000 9.703556 
1 1 1    5   43   15 f   18.370   8.4551  -4.4954   8.2045  -4.4954   8.2045   0.0000   0.0000   18.370   8.4551  ?   ?  0.000000 8.455145 
1 1 1    5   43   16 o   25.973   11.133   3.3373   11.847   3.3373   11.847   0.0000   0.0000   25.973   11.133  ?   ?  0.000000 11.13284 
1 1 1    5   43   17 o   52.211   11.776   38.485   13.758   38.485   13.758   0.0000   0.0000   52.211   11.776  ?   ?  0.000000 11.77589 
1 1 1    5   43   18 o   19.121   9.0747  -9.6047   10.728  -9.6047   10.728   0.0000   0.0000   19.121   9.0747  ?   ?  0.000000 9.074707 
1 1 1    5   44    0 o   50.053   8.2678   31.914   9.1558   27.035   13.049   36.646   12.850   43.421   12.459   51.719   11.166 -8.297947 16.73051 
1 1 1    5   44    1 o   24.923   10.007   5.4091   8.7253   12.618   10.604  -9.7030   15.353   31.551   11.413   23.673   11.119 7.878361 15.93380 
1 1 1    5   44    3 o   28.798   12.420   4.5867   14.920   0.0000   0.0000   4.5867   14.920  ?   ?    28.798   12.420 0.000000 12.42014 
1 1 1    5   44    4 o   29.574   10.710   10.729   9.3416   16.589   10.989  -4.5413   17.739   34.928   11.678   27.102   12.459 7.825232 17.07689 
1 1 1    5   44    5 o   23.414   10.043   1.9563   9.6547  -2.8838   11.865   11.443   16.610   23.048   10.438   32.987   13.595 -9.938385 17.14017 
1 1 1    5   44    6 o   27.568   10.264   8.7570   8.6746   19.274   10.508 -13.7473   15.371   37.349   11.306   22.503   10.731 14.84633 15.58794 
1 1 1    5   44    7 o   45.461   10.354   27.899   10.548   41.821   13.996   9.5951   16.048   55.086   11.457   31.767   13.251 23.31910 17.51729 
1 1 1    5   44    8 o   59.491   11.949   49.345   15.730   49.345   15.730   0.0000   0.0000   59.491   11.949  ?   ?  0.000000 11.94937 
1 1 1    5   44    9 o   26.381   10.895   5.4877   10.698   5.4877   10.698   0.0000   0.0000   26.381   10.895  ?   ?  0.000000 10.89529 
1 1 1    5   44   10 o   56.767   8.3484   41.046   10.540   43.422   13.905   37.836   16.159   56.325   11.164   50.374   13.654 5.950871 17.63716 
1 1 1    5   44   11 o   36.679   12.478   18.895   12.544   18.895   12.544   0.0000   0.0000   36.679   12.478  ?   ?  0.000000 12.47769 
1 1 1    5   44   12 o   24.320   10.179   3.7719   9.5180   3.7719   9.5180   0.0000   0.0000   24.320   10.179  ?   ?  0.000000 10.17924 
1 1 1    5   44   13 o   32.417   14.401   6.2789   21.417   6.2789   21.417   0.0000   0.0000   32.417   14.401  ?   ?  0.000000 14.40064 
1 1 1    5   44   14 o   47.675   11.019   31.682   11.802   31.682   11.802   0.0000   0.0000   47.675   11.019  ?   ?  0.000000 11.01901 
1 1 1    5   44   15 o   25.686   10.503   5.8607   9.8152   5.8607   9.8152   0.0000   0.0000   25.686   10.503  ?   ?  0.000000 10.50331 
1 1 1    5   44   16 o   40.600   12.090   24.326   12.089   24.326   12.089   0.0000   0.0000   40.600   12.090  ?   ?  0.000000 12.08963 
1 1 1    5   45    0 o   37.067   12.128   19.987   11.870   19.987   11.870   0.0000   0.0000   37.067   12.128  ?   ?  0.000000 12.12763 
1 1 1    5   45    1 o   39.450   12.756   23.205   13.152   23.205   13.152   0.0000   0.0000   39.450   12.756  ?   ?  0.000000 12.75597 
1 1 1    5   45    2 o   84.251   7.7415   89.506   14.785   86.267   18.464   95.295   24.681   80.034   10.303   79.447   14.066 0.5870438 17.43585 
1 1 1    5   45    3 f   23.723   10.099   2.9628   9.6298 -11.2698   12.671   22.421   14.816   20.519   9.7734   38.607   13.541 -18.08802 16.69930 
1 1 1    5   45    5 o   67.357   8.4255   58.224   12.726   49.531   15.765   74.485   21.562   58.902   12.081   70.502   13.835 -11.60012 18.36743 
1 1 1    5   45    6 o   23.234   9.5842   3.9390   8.2653  -5.5869   10.470   19.695   13.465   20.328   9.4251   36.845   12.910 -16.51752 15.98408 
1 1 1    5   45    7 o   19.824   8.8857  -1.6477   8.3476  -3.5755   11.132   0.8291   12.618   21.823   9.9715   25.060   11.097 -3.237045 14.91903 
1 1 1    5   45    8 f   35.972   10.632   17.973   9.3775   17.369   12.229   18.836   14.610   35.073   12.302   36.202   13.349 -1.128983 18.15299 
1 1 1    5   45    9 o   33.614   12.043   15.604   11.773   15.604   11.773   0.0000   0.0000   33.614   12.043  ?   ?  0.000000 12.04253 
1 1 1    5   45   10 o   28.038   11.139   8.5573   10.696   8.5573   10.696   0.0000   0.0000   28.038   11.139  ?   ?  0.000000 11.13889 
1 1 1    5   45   11 o   50.389   12.565   37.745   14.464   37.745   14.464   0.0000   0.0000   50.389   12.565  ?   ?  0.000000 12.56497 
1 1 1    5   45   12 o   30.268   11.329   11.937   10.596   11.937   10.596   0.0000   0.0000   30.268   11.329  ?   ?  0.000000 11.32869 
1 1 1    5   45   13 o   34.390   11.882   17.137   11.387   17.137   11.387   0.0000   0.0000   34.390   11.882  ?   ?  0.000000 11.88240 
1 1 1    5   45   14 o   38.451   16.464   24.427   25.860   24.427   25.860   0.0000   0.0000   38.451   16.464  ?   ?  0.000000 16.46390 
1 1 1    5   45   15 o   39.895   12.454   24.407   12.630   24.407   12.630   0.0000   0.0000   39.895   12.454  ?   ?  0.000000 12.45367 
1 1 1    5   46    0 o   25.436   10.952   4.0455   11.563   4.0455   11.563   0.0000   0.0000   25.436   10.952  ?   ?  0.000000 10.95188 
1 1 1    5   46    1 o   87.416   11.696  109.553   22.852  109.553   22.852   0.0000   0.0000   87.416   11.696  ?   ?  0.000000 11.69650 
1 1 1    5   46    2 o   25.237   10.865   3.8174   11.378   2.1476   14.721   6.2950   17.931   26.621   11.875   29.932   13.243 -3.311264 17.78766 
1 1 1    5   46    3 o   63.690   9.6183   54.701   13.606   63.242   18.674   45.037   19.865   64.730   13.036   50.957   15.569 13.77305 20.30621 
1 1 1    5   46    4 o   28.469   10.855   10.074   9.8334   0.0001   11.820   32.719   17.722   23.682   10.597   43.970   14.832 -20.28842 18.22892 
1 1 1    5   46    5 o   34.785   13.885   17.530   16.697   0.0000   0.0000   17.530   16.697  ?   ?    34.785   13.885 0.000000 13.88499 
1 1 1    5   46    6 o   23.519   10.762  -2.6049   13.030   0.0000   0.0000  -2.6049   13.030  ?   ?    23.519   10.762 0.000000 10.76232 
1 1 1    5   46    7 o   35.856   10.597   18.394   9.3156   29.796   12.709   5.1560   13.694   44.444   12.135   27.268   11.830 17.17640 16.94715 
1 1 1    5   46    8 o   42.784   10.052   25.652   9.6901   26.170   13.209   25.047   14.259   40.949   12.729   39.605   13.304 1.344624 18.41253 
1 1 1    5   46    9 o   24.183   10.648   1.9962   11.459   1.9962   11.459   0.0000   0.0000   24.183   10.648  ?   ?  0.000000 10.64771 
1 1 1    5   46   10 o   22.625   9.9457   1.3270   9.9605   1.3270   9.9605   0.0000   0.0000   22.625   9.9457  ?   ?  0.000000 9.945674 
1 1 1    5   46   11 o   20.428   9.4306  -3.9606   10.316  -3.9606   10.316   0.0000   0.0000   20.428   9.4306  ?   ?  0.000000 9.430618 
1 1 1    5   46   12 o   26.108   10.761   6.8225   10.408   6.8225   10.408   0.0000   0.0000   26.108   10.761  ?   ?  0.000000 10.76086 
1 1 1    5   46   13 o   30.330   11.464   12.591   10.909   12.591   10.909   0.0000   0.0000   30.330   11.464  ?   ?  0.000000 11.46394 
1 1 1    5   46   14 o   34.889   15.619   16.205   25.704   16.205   25.704   0.0000   0.0000   34.889   15.619  ?   ?  0.000000 15.61877 
1 1 1    5   47    0 o   26.445   11.971   2.6546   15.585   2.6546   15.585   0.0000   0.0000   26.445   11.971  ?   ?  0.000000 11.97127 
1 1 1    5   47    1 o   29.743   11.429   12.371   10.955   13.484   13.585   10.301   18.528   30.897   12.458   30.537   13.488 0.3595753 18.36150 
1 1 1    5   47    2 o   38.155   14.102   25.532   16.322   25.532   16.322   0.0000   0.0000   38.155   14.102  ?   ?  0.000000 14.10229 
1 1 1    5   47    3 o   54.449   11.180   43.827   13.487   33.671   17.764   57.646   20.722   42.793   14.839   56.261   15.549 -13.46832 21.49327 
1 1 1    5   47    4 o   20.618   9.3798  -1.7521   9.7139  -5.4355   11.931   5.4903   16.730   21.102   9.8762   28.150   12.602 -7.047882 16.01060 
1 1 1    5   47    5 o   23.797   10.350   3.2306   10.536   3.2306   10.536   0.0000   0.0000   23.797   10.350  ?   ?  0.000000 10.34954 
1 1 1    5   47    6 o   28.178   12.097   8.0956   14.028   0.0000   0.0000   8.0956   14.028  ?   ?    28.178   12.097 0.000000 12.09668 
1 1 1    5   47    8 o   25.442   10.106   7.4614   8.8041   8.0504   11.421   6.5991   13.821   27.039   11.221   27.333   11.871 -0.2938690 16.33451 
1 1 1    5   47    9 o   27.413   11.523   8.0343   12.276   8.0343   12.276   0.0000   0.0000   27.413   11.523  ?   ?  0.000000 11.52266 
1 1 1    5   47   10 o   12.466   6.2487 -19.4678   7.6704 -19.4678   7.6704   0.0000   0.0000   12.466   6.2487  ?   ?  0.000000 6.248655 
1 1 1    5   47   11 o   26.066   11.130   5.8927   11.760   5.8927   11.760   0.0000   0.0000   26.066   11.130  ?   ?  0.000000 11.13027 
1 1 1    5   48    0 o   22.774   9.8815   3.5518   9.5588   7.4365   13.831  -0.0004   13.226   26.900   11.775   23.485   10.782 3.414745 15.96606 
1 1 1    5   48    1 o   20.733   9.5301  -1.9236   10.375   3.0961   12.680 -12.0906   18.047   24.485   10.965   22.955   11.118 1.530535 15.61571 
1 1 1    5   48    2 f   33.748   11.800   18.498   11.245   23.372   13.991   9.6054   18.900   36.374   13.116   29.422   13.264 6.951923 18.65366 
1 1 1    5   48    3 o   20.948   9.9956  -8.3513   13.377  -8.3513   13.377   0.0000   0.0000   20.948   9.9956  ?   ?  0.000000 9.995564 
1 1 1    5   48    4 o   26.279   10.681   8.4254   10.076   8.6540   12.770   8.0482   16.402   27.394   11.644   28.335   12.594 -0.9412479 17.15227 
1 1 1    5   48    5 o   16.898   7.9486  -5.3766   7.8973  -7.8367   9.8457  -0.9387   13.224   18.095   8.6176   23.385   10.753 -5.290823 13.78018 
1 1 1    5   48    6 o   20.428   9.1024   0.3040   8.6226 -19.2565   11.268   27.947   13.395   16.433   8.1256   40.643   12.845 -24.21066 15.19926 
1 1 1    5   49    0 o   24.765   10.286   7.1442   9.6083  -5.6595   13.683   19.600   13.496   21.606   10.252   33.217   12.704 -11.61106 16.32512 
1 1 1    6  -45    1 o   34.331   13.208   14.844   14.645   0.0000   0.0000   14.844   14.645  ?   ?    34.331   13.208 0.000000 13.20803 
1 1 1    6  -45    2 o   60.434   9.2827   47.284   12.450   53.219   17.260   40.847   17.975   61.296   12.701   51.794   14.544 9.502144 19.30940 
1 1 1    6  -45    3 o   26.497   10.342   7.1709   9.0767  -2.1686   12.125   19.077   13.690   23.582   10.628   36.939   13.011 -13.35638 16.80003 
1 1 1    6  -45    4 o   70.749   8.0897   63.037   12.885   60.452   18.438   65.505   18.014   65.175   12.797   68.862   11.838 -3.686745 17.43284 
1 1 1    6  -45    5 o   43.447   10.529   25.738   10.376   19.015   15.343   31.403   14.085   36.880   13.665   46.427   12.814 -9.546749 18.73363 
1 1 1    6  -45    6 o   29.302   11.135   10.068   10.325   32.131   16.381  -4.4762   13.300   45.829   14.163   23.593   10.825 22.23614 17.82632 
1 1 1    6  -45    7 o   24.054   10.881  -2.2508   12.847  -2.2508   12.847   0.0000   0.0000   24.054   10.881  ?   ?  0.000000 10.88089 
1 1 1    6  -45    8 o   13.260   6.5149 -12.7586   6.8607 -19.0669   12.235  -9.8651   8.2860   18.082   8.8458   16.189   7.7630 1.892710 11.76917 
1 1 1    6  -45    9 f   50.649   9.6377   34.135   10.782   28.835   18.124   37.037   13.413   42.643   14.975   51.185   11.688 -8.542080 18.99622 
1 1 1    6  -45   10 f   20.780   9.1282  -0.0147   8.3769   14.302   15.977  -5.4421   9.8373   33.723   13.541   19.719   9.1404 14.00448 16.33738 
1 1 1    6  -45   11 o   44.648   12.322   29.271   13.024   0.0000   0.0000   29.271   13.024  ?   ?    44.648   12.322 0.000000 12.32247 
1 1 1    6  -45   13 o   42.975   11.889   26.991   12.108   19.358   17.913   33.413   16.431   36.448   14.436   45.767   14.192 -9.319172 20.24343 
1 1 1    6  -45   14 o   37.882   13.867   22.052   15.720   0.0000   0.0000   22.052   15.720  ?   ?    37.882   13.867 0.000000 13.86714 
1 1 1    6  -45   15 o   33.206   10.952   15.490   9.6726 -20.1282   16.761   33.273   11.844   21.590   10.516   48.523   10.913 -26.93278 15.15512 
1 1 1    6  -45   16 o   26.949   11.039   7.1722   10.865  -4.8279   16.562   16.239   14.396   25.359   11.791   33.868   13.078 -8.508896 17.60825 
1 1 1    6  -45   17 o   24.185   11.363  -7.2950   16.057  -7.2950   16.057   0.0000   0.0000   24.185   11.363  ?   ?  0.000000 11.36301 
1 1 1    6  -44    0 o   59.505   8.8750   44.993   11.737   38.687   15.721   52.935   17.641   52.144   13.155   61.501   12.924 -9.357727 18.44100 
1 1 1    6  -44    1 o   44.010   10.616   25.963   10.586   51.527   15.468   3.4383   14.519   61.976   11.304   28.313   12.232 33.66340 16.65504 
1 1 1    6  -44    2 o   26.316   11.427   1.9405   12.800   0.0000   0.0000   1.9405   12.800  ?   ?    26.316   11.427 0.000000 11.42654 
1 1 1    6  -44    3 o   50.258   9.6086   32.850   10.667   24.023   14.954   41.996   15.221   41.067   13.621   54.990   12.374 -13.92350 18.40224 
1 1 1    6  -44    4 o   37.577   10.610   18.954   9.5387   24.696   13.647   13.469   13.338   41.770   12.931   33.345   12.660 8.424400 18.09600 
1 1 1    6  -44    5 o   37.935   13.426   19.779   14.590   19.779   14.590   0.0000   0.0000   37.935   13.426  ?   ?  0.000000 13.42554 
1 1 1    6  -44    6 o   29.287   11.153   9.5829   10.373   0.0000   0.0000   9.5829   10.373  ?   ?    29.287   11.153 0.000000 11.15333 
1 1 1    6  -44    7 o   25.319   10.024   5.8671   8.6343   28.910   14.358  -7.1867   10.807   44.810   13.133   20.344   9.4810 24.46599 16.19732 
1 1 1    6  -44    9 o   32.495   10.430   13.932   8.8044   3.1208   16.040   18.593   10.533   28.927   12.671   36.836   11.353 -7.909319 17.01303 
1 1 1    6  -44   10 o   67.320   13.627   65.629   20.308   65.629   20.308   0.0000   0.0000   67.320   13.627  ?   ?  0.000000 13.62695 
1 1 1    6  -44   11 o   24.389   10.213   3.6754   9.5880   20.849   16.683  -4.7946   11.716   38.248   14.235   22.086   10.143 16.16244 17.47898 
1 1 1    6  -44   12 o   35.138   13.534   16.331   15.390   0.0000   0.0000   16.331   15.390  ?   ?    35.138   13.534 0.000000 13.53424 
1 1 1    6  -44   13 o   22.160   10.383  -8.2032   13.248   0.0000   0.0000  -8.2032   13.248  ?   ?    22.160   10.383 0.000000 10.38262 
1 1 1    6  -44   14 o   34.175   11.820   16.155   11.268  -6.9645   17.213   33.492   14.906   25.618   11.948   47.218   13.240 -21.59934 17.83360 
1 1 1    6  -44   15 o   43.164   11.071   26.260   11.007   21.059   18.097   29.314   13.867   37.687   14.633   44.227   12.891 -6.540398 19.50096 
1 1 1    6  -44   16 o   19.860   9.0137  -2.6551   8.9046  -8.9618   16.360  -0.0001   10.615   24.207   11.403   22.880   10.153 1.326658 15.26792 
1 1 1    6  -44   17 o   34.411   11.944   16.967   11.510   27.096   17.274   8.8782   15.437   40.840   14.592   30.248   12.828 10.59248 19.42915 
1 1 1    6  -44   18 o   20.365   9.4416  -5.0515   10.503   9.5819   16.307 -15.4257   13.730   30.768   13.121   20.140   9.7412 10.62825 16.34187 
1 1 1    6  -44   19 o   18.642   9.2305 -26.0737   14.718 -26.0737   14.718   0.0000   0.0000   18.642   9.2305  ?   ?  0.000000 9.230494 
1 1 1    6  -44   20 f   23.943   11.283  -7.7859   16.041  -7.7859   16.041   0.0000   0.0000   23.943   11.283  ?   ?  0.000000 11.28257 
1 1 1    6  -43    0 f   37.355   11.985   18.455   11.625   15.407   14.376   24.214   19.762   35.551   13.217   42.115   15.526 -6.564148 20.38996 
1 1 1    6  -43    1 o   25.241   9.9728   5.4734   8.5296  -3.5998   13.032   12.273   11.282   24.329   10.987   32.216   11.755 -7.886610 16.08974 
1 1 1    6  -43    2 o   25.318   9.8085   5.9840   8.1176  -5.6656   11.708   16.770   11.265   22.175   10.167   35.898   11.819 -13.72249 15.59028 
1 1 1    6  -43    3 f   13.764   6.8419 -19.4960   8.3945   0.0000   0.0000 -19.4960   8.3945  ?   ?    13.764   6.8419 0.000000 6.841918 
1 1 1    6  -43    4 o   14.243   6.8993 -10.6458   6.9517  -3.7206   10.419 -16.2015   9.3326   21.627   9.7896   15.814   7.7342 5.812966 12.47616 
1 1 1    6  -43    5 o   31.572   12.287   10.443   12.784   10.443   12.784   0.0000   0.0000   31.572   12.287  ?   ?  0.000000 12.28739 
1 1 1    6  -43    6 o   21.155   9.0840   0.6945   7.9145   9.2811   13.609  -3.6942   9.7291   31.255   12.515   20.843   9.4447 10.41179 15.67910 
1 1 1    6  -43    7 o   30.150   10.330   11.125   8.6004   6.3888   15.334   13.298   10.388   30.649   12.880   32.661   11.346 -2.012489 17.16462 
1 1 1    6  -43    8 o   23.609   9.4067   4.4817   7.6495  -9.0291   15.053   9.1855   8.8819   24.079   11.211   28.476   10.424 -4.396938 15.30812 
1 1 1    6  -43    9 o   21.506   10.257 -14.3175   14.052 -14.3175   14.052   0.0000   0.0000   21.506   10.257  ?   ?  0.000000 10.25707 
1 1 1    6  -43   10 o   53.519   14.691   42.024   18.569   42.024   18.569   0.0000   0.0000   53.519   14.691  ?   ?  0.000000 14.69077 
1 1 1    6  -43   11 o   18.802   8.8059  -7.5811   9.5130 -11.0394   14.695  -5.0863   12.481   22.998   10.825   23.001   10.528 -0.2946854E-02 15.10069 
1 1 1    6  -43   12 o   45.881   14.009   30.667   16.086   0.0000   0.0000   30.667   16.086  ?   ?    45.881   14.009 0.000000 14.00893 
1 1 1    6  -43   13 f   34.527   11.851   15.750   11.321   16.170   17.085   15.421   15.116   36.111   14.161   35.122   13.442 0.9896851 19.52505 
1 1 1    6  -43   14 o   43.309   14.230   27.747   16.333   0.0000   0.0000   27.747   16.333  ?   ?    43.309   14.230 0.000000 14.22960 
1 1 1    6  -43   15 f   56.875   10.316   42.977   12.955   25.577   19.274   57.316   17.496   41.369   15.318   64.072   12.360 -22.70252 19.68301 
1 1 1    6  -43   16 o   31.593   11.324   12.849   10.411   30.394   17.551   3.3231   12.932   44.310   14.758   26.753   11.551 17.55708 18.74095 
1 1 1    6  -43   17 o   23.509   10.411  -0.0250   11.108   39.468   16.808 -30.6517   14.801   50.835   13.986   18.179   9.0446 32.65527 16.65560 
1 1 1    6  -43   18 o   35.505   11.575   17.779   10.817   31.366   14.849   2.4169   15.789   45.437   13.366   27.904   12.382 17.53317 18.21967 
1 1 1    6  -43   19 o   44.261   11.762   28.412   12.137   15.113   18.201   39.062   16.287   34.387   14.207   50.175   13.753 -15.78815 19.77361 
1 1 1    6  -43   20 o   36.835   14.588   20.476   18.292   20.476   18.292   0.0000   0.0000   36.835   14.588  ?   ?  0.000000 14.58841 
1 1 1    6  -43   21 o   32.245   13.705   12.004   17.684   12.004   17.684   0.0000   0.0000   32.245   13.705  ?   ?  0.000000 13.70459 
1 1 1    6  -42    1 o   35.198   11.472   15.746   10.626   13.958   12.767   19.776   19.170   34.350   12.509   40.081   15.186 -5.730278 19.67450 
1 1 1    6  -42    2 o   26.938   10.017   7.5765   8.2578   7.0648   11.833   8.0623   11.530   29.076   11.661   29.530   11.617 -0.4537926 16.45990 
1 1 1    6  -42    3 o   15.777   7.4021  -6.2930   6.7730  -6.3548   10.700  -6.2516   8.7487   20.919   9.6384   18.587   8.6172 2.331732 12.92880 
1 1 1    6  -42    4 o   10.963   5.5036 -17.3774   6.0642   0.0000   0.0000 -17.3774   6.0642  ?   ?    10.963   5.5036 0.000000 5.503628 
1 1 1    6  -42    6 o   69.883   7.0102   58.939   11.079   60.720   15.317   56.985   16.044   69.280   9.9280   66.459   10.909 2.820343 14.75032 
1 1 1    6  -42    7 o   34.136   11.025   14.844   9.8262   31.497   18.610   8.4060   11.571   47.073   15.169   29.690   11.650 17.38351 19.12687 
1 1 1    6  -42    8 o   43.035   14.514   25.530   16.971   25.530   16.971   0.0000   0.0000   43.035   14.514  ?   ?  0.000000 14.51442 
1 1 1    6  -42    9 o   21.350   9.3703  -0.7778   8.8096   7.6059   15.356  -4.8906   10.755   31.476   13.032   21.515   9.8196 9.960890 16.31712 
1 1 1    6  -42   10 o   28.987   12.614   2.1329   15.671   2.1329   15.671   0.0000   0.0000   28.987   12.614  ?   ?  0.000000 12.61420 
1 1 1    6  -42   12 o   94.675   10.864  116.030   23.153   0.0000   0.0000  116.030   23.153  ?   ?    94.675   10.864 0.000000 10.86444 
1 1 1    6  -42   13 o   77.826   8.3431   75.141   14.653   67.928   21.439   81.464   20.073   69.529   13.937   78.556   11.486 -9.027832 18.05958 
1 1 1    6  -42   14 o   84.402   8.1942   88.201   15.655  105.667   23.109   73.385   21.284   89.371   11.549   72.837   13.234 16.53441 17.56478 
1 1 1    6  -42   15 o   31.174   12.784   8.6793   14.594   0.0000   0.0000   8.6793   14.594  ?   ?    31.174   12.784 0.000000 12.78443 
1 1 1    6  -42   16 f   41.722   13.896   24.885   15.561   0.0000   0.0000   24.885   15.561  ?   ?    41.722   13.896 0.000000 13.89627 
1 1 1    6  -42   17 o   21.183   9.6585  -4.0664   10.373 -11.3447   16.259   0.9303   13.471   24.115   11.362   26.305   11.565 -2.190100 16.21263 
1 1 1    6  -42   18 o   30.457   11.258   11.218   10.403   6.8658   14.396   15.975   15.050   29.708   12.482   35.219   13.429 -5.511265 18.33429 
1 1 1    6  -42   19 o   62.426   9.2880   50.512   12.888   47.093   20.618   52.705   16.510   54.404   15.678   61.386   12.162 -6.982296 19.84222 
1 1 1    6  -42   20 o   39.145   14.819   22.820   18.245   22.820   18.245   0.0000   0.0000   39.145   14.819  ?   ?  0.000000 14.81881 
1 1 1    6  -42   21 o   26.231   12.049  -3.2884   16.541  -3.2884   16.541   0.0000   0.0000   26.231   12.049  ?   ?  0.000000 12.04860 
1 1 1    6  -42   22 o   35.912   14.372   18.491   17.936   18.491   17.936   0.0000   0.0000   35.912   14.372  ?   ?  0.000000 14.37214 
1 1 1    6  -42   23 o   56.719   15.753   55.008   21.212   55.008   21.212   0.0000   0.0000   56.719   15.753  ?   ?  0.000000 15.75338 
1 1 1    6  -41    0 o   25.843   10.955   2.2260   11.251   2.2260   11.251   0.0000   0.0000   25.843   10.955  ?   ?  0.000000 10.95538 
1 1 1    6  -41    2 o   10.781   5.4208 -17.8350   5.9997  -6.4772   12.103 -21.5357   6.9084   22.550   10.339   11.342   5.7173 11.20790 11.81414 
1 1 1    6  -41    3 o   26.510   10.108   6.6779   8.5250   1.1577   12.416   11.601   11.726   26.345   11.346   32.411   11.958 -6.066317 16.48379 
1 1 1    6  -41    4 o   28.404   9.2566   9.6676   6.9183   3.9022   9.4583   16.302   10.146   25.215   10.311   35.865   11.157 -10.65021 15.19161 
1 1 1    6  -41    6 o   50.795   12.283   34.084   14.145   0.0000   0.0000   34.084   14.145  ?   ?    50.795   12.283 0.000000 12.28314 
1 1 1    6  -41    7 o   43.029   11.484   24.200   11.539   24.200   11.539   0.0000   0.0000   43.029   11.484  ?   ?  0.000000 11.48390 
1 1 1    6  -41    8 o   55.805   7.8722   38.045   9.7914   28.525   14.027   47.091   13.674   46.173   12.805   61.066   10.122 -14.89312 16.32261 
1 1 1    6  -41    9 o   64.901   10.700   53.698   15.366   0.0000   0.0000   53.698   15.366  ?   ?    64.901   10.700 0.000000 10.70039 
1 1 1    6  -41   10 o   19.529   8.8937  -4.3212   8.7624   10.392   15.213 -11.6254   10.719   33.263   13.262   19.018   9.0385 14.24507 16.04874 
1 1 1    6  -41   11 o   37.155   11.757   17.875   11.219   36.934   16.954   3.0301   14.963   51.656   13.980   29.159   12.505 22.49666 18.75662 
1 1 1    6  -41   12 o   64.148   14.047   56.775   20.084   56.775   20.084   0.0000   0.0000   64.148   14.047  ?   ?  0.000000 14.04747 
1 1 1    6  -41   13 o   82.699   8.1813   83.841   15.307  116.751   22.360   54.813   21.000   95.956   10.327   62.110   14.933 33.84550 18.15633 
1 1 1    6  -41   14 o   29.471   11.336   8.8930   10.787   12.085   16.664   6.5909   14.152   34.542   13.843   30.168   12.502 4.373528 18.65285 
1 1 1    6  -41   15 o   65.954   9.2887   54.869   13.656   42.686   20.423   64.720   18.364   53.720   15.640   69.817   11.900 -16.09635 19.65255 
1 1 1    6  -41   16 o   92.044   11.165  110.528   23.077   0.0000   0.0000  110.528   23.077  ?   ?    92.044   11.165 0.000000 11.16458 
1 1 1    6  -41   17 o   25.943   11.532  -0.9040   13.753   0.0000   0.0000  -0.9040   13.753  ?   ?    25.943   11.532 0.000000 11.53155 
1 1 1    6  -41   18 o  101.333   7.4064  125.475   17.086  128.896   24.006  121.962   24.324   99.500   10.692   96.179   11.244 3.320831 15.51616 
1 1 1    6  -41   19 o   64.347   9.7871   53.513   13.983   75.872   20.954   35.565   18.774   74.081   12.802   48.479   15.191 25.60233 19.86599 
1 1 1    6  -41   20 o   23.118   10.250  -0.8446   10.797   2.7344   16.986  -3.2707   13.985   29.509   12.979   24.921   11.305 4.587725 17.21244 
1 1 1    6  -41   21 o   22.310   10.055  -2.4660   10.853   9.1978   16.506 -11.3502   14.405   31.934   13.388   22.404   10.598 9.529442 17.07505 
1 1 1    6  -41   22 o   70.672   9.1318   64.470   14.449   63.117   21.403   65.603   19.586   64.343   14.816   67.540   13.123 -3.196953 19.79236 
1 1 1    6  -41   23 o   24.541   11.178  -2.8103   13.846  -2.8103   13.846   0.0000   0.0000   24.541   11.178  ?   ?  0.000000 11.17766 
1 1 1    6  -41   24 o   27.193   11.937   3.3092   14.304   3.3092   14.304   0.0000   0.0000   27.193   11.937  ?   ?  0.000000 11.93732 
1 1 1    6  -40    0 o   67.962   7.6944   55.534   11.777   48.561   17.437   61.383   15.970   61.067   12.863   70.320   10.205 -9.252850 16.41887 
1 1 1    6  -40    1 o   63.322   12.559   51.809   17.587   51.809   17.587   0.0000   0.0000   63.322   12.559  ?   ?  0.000000 12.55901 
1 1 1    6  -40    2 o   48.672   14.072   31.434   16.586   31.434   16.586   0.0000   0.0000   48.672   14.072  ?   ?  0.000000 14.07208 
1 1 1    6  -40    3 o   52.368   8.4584   33.535   9.8084   35.216   13.148   31.425   14.728   52.558   11.252   48.991   12.928 3.567547 17.13894 
1 1 1    6  -40    4 o   46.613   8.6849   26.790   8.9391   29.980   11.696   22.311   13.861   48.589   10.782   41.715   13.050 6.874882 16.92847 
1 1 1    6  -40    5 o  101.153   6.6430  120.967   15.319  115.599   21.504  126.499   21.828   97.172   9.7866  101.898   9.4521 -4.725838 13.60587 
1 1 1    6  -40    7 o   34.904   11.559   14.835   10.771   0.0000   0.0000   14.835   10.771  ?   ?    34.904   11.559 0.000000 11.55901 
1 1 1    6  -40    8 o   89.345   9.7025   97.983   19.554   0.0000   0.0000   97.983   19.554  ?   ?    89.345   9.7025 0.000000 9.702534 
1 1 1    6  -40    9 o   64.551   7.6627   50.223   11.118   40.533   14.750   62.972   16.919   56.053   11.850   70.839   10.756 -14.78583 16.00388 
1 1 1    6  -40   10 o   61.322   8.9481   46.231   12.208   54.736   17.141   37.474   17.393   65.272   11.893   52.734   14.111 12.53798 18.45426 
1 1 1    6  -40   11 o   41.112   11.073   21.775   10.668   16.382   14.778   27.644   15.416   37.214   13.472   45.564   13.672 -8.349426 19.19421 
1 1 1    6  -40   12 o   30.643   11.251   10.208   10.360   2.8952   15.004   16.870   14.321   29.405   12.565   37.317   13.292 -7.911930 18.29033 
1 1 1    6  -40   13 o  128.116   10.270  204.219   29.909  204.219   29.909   0.0000   0.0000  128.116   10.270  ?   ?  0.000000 10.26958 
1 1 1    6  -40   14 o   57.099   14.498   45.096   19.009   45.096   19.009   0.0000   0.0000   57.099   14.498  ?   ?  0.000000 14.49802 
1 1 1    6  -40   15 o   73.878   8.5037   67.022   14.139   47.229   20.699   84.337   19.360   57.666   15.377   81.555   10.606 -23.88992 18.68007 
1 1 1    6  -40   16 o   30.016   11.583   9.0262   11.289   2.5770   17.670   13.474   14.674   30.809   13.401   34.722   13.255 -3.912643 18.84926 
1 1 1    6  -40   17 o   59.468   10.013   45.143   13.166   23.847   19.827   61.938   17.607   42.198   15.553   68.763   11.581 -26.56456 19.39065 
1 1 1    6  -40   18 o   40.795   12.999   22.655   13.694   0.0000   0.0000   22.655   13.694  ?   ?    40.795   12.999 0.000000 12.99931 
1 1 1    6  -40   19 o   33.125   11.467   13.811   10.607   13.696   14.805   13.932   15.205   34.440   13.272   34.737   13.433 -0.2962494 18.88371 
1 1 1    6  -40   20 o   43.052   10.716   24.727   10.534   39.692   15.634   12.283   14.256   53.300   12.929   33.178   12.958 20.12238 18.30446 
1 1 1    6  -40   21 o   38.919   11.538   20.628   11.030   24.762   15.275   16.125   15.943   41.683   13.764   35.937   13.792 5.746666 19.48538 
1 1 1    6  -40   22 o   33.654   11.919   14.646   11.501   1.8181   17.567   24.271   15.216   29.546   13.088   41.140   13.742 -11.59417 18.97766 
1 1 1    6  -40   23 o   16.948   7.9729  -7.0098   7.9504   9.1777   16.603 -11.8258   9.0562   32.054   13.432   16.617   8.0058 15.43699 15.63699 
1 1 1    6  -40   24 o   34.137   14.091   12.973   17.881   12.973   17.881   0.0000   0.0000   34.137   14.091  ?   ?  0.000000 14.09101 
1 1 1    6  -40   25 o   33.271   11.709   14.971   11.086   14.971   11.086   0.0000   0.0000   33.271   11.709  ?   ?  0.000000 11.70921 
1 1 1    6  -39    0 o   38.607   10.243   18.648   9.2137   35.255   15.348   9.2904   11.521   52.293   12.887   31.083   11.774 21.20994 17.45567 
1 1 1    6  -39    1 o   13.898   6.4180  -3.6972   4.7834 -24.0929   12.822  -0.3995   5.1556   18.282   8.9667   16.869   7.2883 1.413193 11.55515 
1 1 1    6  -39    2 o   34.942   8.9505   15.106   7.2007   11.141   9.9170   19.527   10.472   31.599   11.078   39.448   11.110 -7.849730 15.68945 
1 1 1    6  -39    3 o   71.091   10.097   61.930   15.994   61.930   15.994   0.0000   0.0000   71.091   10.097  ?   ?  0.000000 10.09748 
1 1 1    6  -39    4 o   75.345   9.5658   69.015   16.151   69.015   16.151   0.0000   0.0000   75.345   9.5658  ?   ?  0.000000 9.565845 
1 1 1    6  -39    5 o   24.566   10.318   1.8685   9.8313   1.8685   9.8313   0.0000   0.0000   24.566   10.318  ?   ?  0.000000 10.31791 
1 1 1    6  -39    6 o   29.530   9.4316   10.340   7.2058  -5.6732   10.039   27.358   10.349   20.778   9.4846   46.877   9.9393 -26.09876 13.73849 
1 1 1    6  -39    7 o  164.282   9.8825  326.183   37.046   0.0000   0.0000  326.183   37.046  ?   ?   164.282   9.8825 0.000000 9.882518 
1 1 1    6  -39    8 o   65.841   11.887   54.708   17.282   0.0000   0.0000   54.708   17.282  ?   ?    65.841   11.887 0.000000 11.88697 
1 1 1    6  -39    9 o   47.246   9.2010   27.572   9.6071   36.387   12.142   12.817   15.709   54.082   10.167   35.832   13.706 18.25046 17.06540 
1 1 1    6  -39   10 o  154.210   6.8738  280.328   24.239  239.253   33.364  326.240   35.274  139.902   10.479  164.447   9.3959 -24.54530 14.07461 
1 1 1    6  -39   11 o   40.206   11.224   20.509   10.739   34.366   15.036   6.0826   15.342   51.419   12.805   31.655   13.058 19.76479 18.28845 
1 1 1    6  -39   12 o   61.466   9.1416   46.298   12.490   46.024   17.581   46.577   17.746   59.346   13.258   59.683   13.310 -0.3369904 18.78610 
1 1 1    6  -39   13 o   46.675   10.772   27.714   11.293   17.944   15.886   37.694   16.056   38.922   13.983   53.552   13.171 -14.63076 19.20992 
1 1 1    6  -39   14 o  144.948   10.112  257.842   33.391  257.842   33.391   0.0000   0.0000  144.948   10.112  ?   ?  0.000000 10.11220 
1 1 1    6  -39   15 o   70.432   12.366   64.058   19.239   64.058   19.239   0.0000   0.0000   70.432   12.366  ?   ?  0.000000 12.36637 
1 1 1    6  -39   16 o   89.907   10.896  101.651   22.000  101.651   22.000   0.0000   0.0000   89.907   10.896  ?   ?  0.000000 10.89619 
1 1 1    6  -39   17 o   41.704   11.646   22.736   11.558   18.662   16.705   26.477   16.009   39.092   14.297   44.388   14.044 -5.296478 20.04152 
1 1 1    6  -39   18 o   82.036   8.1625   82.006   15.147   90.326   22.198   74.756   20.721   83.487   11.938   75.513   12.400 7.973602 17.21246 
1 1 1    6  -39   19 o   94.359   10.961  113.737   23.269   0.0000   0.0000  113.737   23.269  ?   ?    94.359   10.961 0.000000 10.96091 
1 1 1    6  -39   20 o   67.018   12.946   60.700   19.169   0.0000   0.0000   60.700   19.169  ?   ?    67.018   12.946 0.000000 12.94586 
1 1 1    6  -39   21 o   42.335   10.501   23.602   10.142   54.218   19.420   12.121   11.892   62.116   13.977   32.301   12.019 29.81489 18.43388 
1 1 1    6  -39   22 o   34.182   10.863   15.243   9.5679   21.813   18.221   12.742   11.243   40.129   14.887   32.376   11.746 7.753002 18.96333 
1 1 1    6  -39   23 o   51.352   9.8577   34.348   11.183   46.758   19.885   28.608   13.524   55.876   15.147   45.192   12.589 10.68438 19.69547 
1 1 1    6  -39   24 o   29.029   9.2478   10.699   6.9312   19.073   10.491   4.2124   9.2336   37.464   11.287   24.636   10.143 12.82869 15.17501 
1 1 1    6  -39   25 o   36.577   12.614   18.348   12.831   18.348   12.831   0.0000   0.0000   36.577   12.614  ?   ?  0.000000 12.61433 
1 1 1    6  -39   26 o   37.185   12.658   19.462   12.909   19.462   12.909   0.0000   0.0000   37.185   12.658  ?   ?  0.000000 12.65768 
1 1 1    6  -39   27 o   25.099   10.731   3.2770   10.956   3.2770   10.956   0.0000   0.0000   25.099   10.731  ?   ?  0.000000 10.73075 
1 1 1    6  -38    0 o   36.731   10.165   16.653   8.8501   16.940   16.658   16.541   10.446   39.300   14.292   36.825   11.298 2.475075 18.21821 
1 1 1    6  -38    1 o   23.348   8.7754   4.9195   6.3722   3.4412   9.4680   6.1436   8.6154   25.344   10.334   26.572   10.154 -1.227783 14.48754 
1 1 1    6  -38    2 o   65.682   7.1738   51.072   10.626   48.547   14.911   53.678   15.147   62.821   10.740   66.297   10.301 -3.476078 14.88091 
1 1 1    6  -38    3 o   62.588   10.090   47.821   13.985   47.821   13.985   0.0000   0.0000   62.588   10.090  ?   ?  0.000000 10.08972 
1 1 1    6  -38    4 o   40.617   11.984   20.467   11.922   20.467   11.922   0.0000   0.0000   40.617   11.984  ?   ?  0.000000 11.98379 
1 1 1    6  -38    5 o   60.935   10.938   45.835   14.718   45.835   14.718   0.0000   0.0000   60.935   10.938  ?   ?  0.000000 10.93783 
1 1 1    6  -38    6 o  139.504   9.9533  233.389   31.622   0.0000   0.0000  233.389   31.622  ?   ?   139.504   9.9533 0.000000 9.953252 
1 1 1    6  -38    7 o   75.409   6.7881   66.963   11.609   71.583   16.308   62.217   16.530   77.073   9.4257   71.405   10.404 5.668579 14.03886 
1 1 1    6  -38    8 o   43.938   9.3295   23.762   9.1064   22.633   11.810   25.417   14.302   42.485   11.737   44.865   13.096 -2.379181 17.58543 
1 1 1    6  -38    9 o  102.571   10.914  128.166   25.268   0.0000   0.0000  128.166   25.268  ?   ?   102.571   10.914 0.000000 10.91356 
1 1 1    6  -38   10 o   63.991   12.701   51.837   17.974   0.0000   0.0000   51.837   17.974  ?   ?    63.991   12.701 0.000000 12.70106 
1 1 1    6  -38   11 f  140.919   6.7845  233.098   21.853  187.984   29.976  284.270   31.925  124.398   10.613  154.261   9.0677 -29.86264 13.95888 
1 1 1    6  -38   12 o   20.642   9.3277  -4.3263   9.4113 -14.5847   13.318   5.9046   13.301   21.355   10.128   30.229   12.277 -8.874384 15.91548 
1 1 1    6  -38   13 o  114.497   6.9804  154.562   18.235  160.129   25.812  149.016   25.765  114.974   9.8892  110.653   10.274 4.320633 14.26030 
1 1 1    6  -38   14 o   38.032   11.489   18.054   10.858   15.696   15.261   20.471   15.453   37.492   13.673   40.865   13.850 -3.373257 19.46164 
1 1 1    6  -38   15 o   44.284   10.439   24.732   10.423   14.637   15.831   32.457   13.848   36.956   13.844   50.230   12.158 -13.27446 18.42496 
1 1 1    6  -38   16 o   69.264   12.212   61.197   18.682   61.197   18.682   0.0000   0.0000   69.264   12.212  ?   ?  0.000000 12.21189 
1 1 1    6  -38   17 o   35.594   13.529   13.276   15.245   13.276   15.245   0.0000   0.0000   35.594   13.529  ?   ?  0.000000 13.52935 
1 1 1    6  -38   18 o   17.469   8.3427 -11.5357   9.3616 -28.4944   13.074   6.3065   13.411   17.503   8.6724   30.139   12.295 -12.63620 15.04603 
1 1 1    6  -38   19 o   70.997   8.0582   61.125   12.884   75.338   19.164   49.404   17.403   77.112   11.166   61.272   12.803 15.83957 16.98787 
1 1 1    6  -38   20 o   45.488   11.758   27.191   12.350   0.0000   0.0000   27.191   12.350  ?   ?    45.488   11.758 0.000000 11.75840 
1 1 1    6  -38   21 o   45.591   11.845   27.568   12.491   0.0000   0.0000   27.568   12.491  ?   ?    45.591   11.845 0.000000 11.84528 
1 1 1    6  -38   22 o   36.225   10.501   17.012   9.2252   30.960   15.473   9.3197   11.491   47.319   13.564   30.286   11.687 17.03262 17.90457 
1 1 1    6  -38   23 o   26.436   9.6868   7.6136   7.6735   9.2512   11.510   6.3033   10.295   30.102   11.675   27.247   10.894 2.855440 15.96805 
1 1 1    6  -38   24 o   65.033   7.5486   51.945   11.045   61.870   16.018   42.950   15.250   69.090   10.439   56.177   12.192 12.91241 16.05052 
1 1 1    6  -38   25 f   49.665   8.2761   31.079   9.0912   32.383   12.644   29.684   13.081   48.825   11.489   46.291   12.169 2.533813 16.73550 
1 1 1    6  -38   26 o   44.540   12.749   28.180   13.678   28.180   13.678   0.0000   0.0000   44.540   12.749  ?   ?  0.000000 12.74888 
1 1 1    6  -38   27 o   34.987   11.583   16.537   10.815   16.537   10.815   0.0000   0.0000   34.987   11.583  ?   ?  0.000000 11.58276 
1 1 1    6  -38   28 o   47.008   12.687   32.036   13.987   32.036   13.987   0.0000   0.0000   47.008   12.687  ?   ?  0.000000 12.68724 
1 1 1    6  -37    0 o   39.760   8.8619   19.307   7.8710   19.079   10.520   19.596   11.863   39.400   11.149   40.035   11.989 -0.6354408 16.37191 
1 1 1    6  -37    1 o  134.669   6.5669  211.396   20.212  192.906   27.876  231.891   29.349  127.417   9.6144  139.963   9.1981 -12.54575 13.30572 
1 1 1    6  -37    2 f   45.829   11.921   26.142   12.641   26.142   12.641   0.0000   0.0000   45.829   11.921  ?   ?  0.000000 11.92122 
1 1 1    6  -37    3 o  103.466   6.5815  124.965   15.530  118.863   21.149  132.106   22.878   99.989   9.3342  105.357   9.5769 -5.367958 13.37329 
1 1 1    6  -37    4 o   54.118   8.5090   35.146   10.209   38.673   13.923   31.047   15.012   56.018   11.233   49.745   13.016 6.272755 17.19354 
1 1 1    6  -37    6 o  100.738   9.2188  120.566   21.054  120.566   21.054   0.0000   0.0000  100.738   9.2188  ?   ?  0.000000 9.218777 
1 1 1    6  -37    7 o   45.561   9.0946   25.271   9.1660   29.345   12.039   19.654   14.138   48.687   11.041   40.603   13.233 8.084595 17.23415 
1 1 1    6  -37    8 o  125.629   6.5130  184.057   18.693  205.718   26.752  163.388   26.132  131.879   8.9007  117.062   9.8283 14.81709 13.25964 
1 1 1    6  -37    9 o  115.784   6.7543  156.675   17.850  133.947   24.187  183.857   26.452  105.759   10.099  124.402   9.3436 -18.64271 13.75823 
1 1 1    6  -37   10 o  102.626   10.475  126.734   24.300   0.0000   0.0000  126.734   24.300  ?   ?   102.626   10.475 0.000000 10.47546 
1 1 1    6  -37   11 o  103.773   10.429  129.678   24.475   0.0000   0.0000  129.678   24.475  ?   ?   103.773   10.429 0.000000 10.42946 
1 1 1    6  -37   12 f  105.753   6.8031  131.051   16.406  125.485   22.191  137.761   24.363  102.393   9.5644  107.096   10.040 -4.703041 13.86682 
1 1 1    6  -37   13 o   60.060   8.3232   43.259   11.152   44.360   14.435   41.630   17.563   59.948   10.906   57.073   13.615 2.874298 17.44423 
1 1 1    6  -37   14 o   57.863   9.6621   40.871   12.365   52.702   17.555   29.222   17.419   64.829   12.261   47.877   14.570 16.95238 19.04272 
1 1 1    6  -37   15 o   32.906   11.512   12.093   10.705   21.464   15.320   3.1525   14.964   41.837   13.783   30.152   12.701 11.68489 18.74232 
1 1 1    6  -37   16 o   29.322   11.242   7.7339   10.585   34.141   14.959 -18.7451   14.979   51.603   12.726   21.926   10.493 29.67662 16.49450 
1 1 1    6  -37   17 o   58.022   13.697   43.832   17.924   43.832   17.924   0.0000   0.0000   58.022   13.697  ?   ?  0.000000 13.69693 
1 1 1    6  -37   18 o   40.366   14.062   19.684   15.962   19.684   15.962   0.0000   0.0000   40.366   14.062  ?   ?  0.000000 14.06181 
1 1 1    6  -37   19 o   80.005   7.4215   76.370   13.456  104.825   20.830   55.988   17.629   92.465   9.9849   66.275   12.047 26.18966 15.64660 
1 1 1    6  -37   20 o   91.961   6.9546  100.472   14.553  125.169   22.711   83.268   18.956  100.932   9.9446   81.955   10.318 18.97686 14.32987 
1 1 1    6  -37   21 o   24.169   9.4603   4.7629   7.6131   4.2298   12.028   5.1193   9.8334   27.796   11.523   26.481   10.627 1.314667 15.67502 
1 1 1    6  -37   22 o   36.152   11.782   16.451   11.208   0.0000   0.0000   16.451   11.208  ?   ?    36.152   11.782 0.000000 11.78199 
1 1 1    6  -37   23 o   62.604   7.7077   47.705   10.829   59.145   15.711   37.352   14.945   68.325   10.355   52.882   12.523 15.44332 16.24928 
1 1 1    6  -37   24 o   33.164   9.5831   14.020   7.6939   20.071   10.717   7.5850   11.052   39.056   11.318   28.812   11.362 10.24359 16.03685 
1 1 1    6  -37   25 o   21.154   9.6625  -4.8514   10.442  -4.8514   10.442   0.0000   0.0000   21.154   9.6625  ?   ?  0.000000 9.662519 
1 1 1    6  -37   26 o   24.044   9.1753   5.6487   7.0288  -7.1331   9.7750   19.333   10.114   19.339   9.0141   38.068   10.984 -18.72946 14.20887 
1 1 1    6  -37   27 f   98.074   6.6780  116.342   14.925  156.402   21.785   80.907   20.488  111.957   8.5526   77.465   11.919 34.49174 14.66967 
1 1 1    6  -37   29 o   38.533   11.912   20.738   11.586   20.738   11.586   0.0000   0.0000   38.533   11.912  ?   ?  0.000000 11.91172 
1 1 1    6  -36    0 o   90.798   9.8698   98.094   20.214   0.0000   0.0000   98.094   20.214  ?   ?    90.798   9.8698 0.000000 9.869823 
1 1 1    6  -36    1 o  137.433   9.3486  222.565   29.278  222.565   29.278   0.0000   0.0000  137.433   9.3486  ?   ?  0.000000 9.348618 
1 1 1    6  -36    2 o   77.404   6.9142   70.078   12.140   76.693   16.274   61.779   18.229   80.476   8.9736   71.354   11.538 9.122299 14.61644 
1 1 1    6  -36    3 o  100.739   6.8674  118.284   15.765  111.616   21.420  126.163   23.285   97.023   9.7633  103.135   9.9728 -6.111893 13.95631 
1 1 1    6  -36    4 o  113.036   6.7036  148.666   17.293  136.981   23.370  162.807   25.709  107.650   9.5695  117.404   9.6369 -9.753136 13.58106 
1 1 1    6  -36    5 o  114.010   6.6091  151.168   17.200  117.932   23.609  188.757   25.108   99.511   10.508  126.807   8.6896 -27.29668 13.63537 
1 1 1    6  -36    7 o  125.073   9.2349  184.290   26.292  184.290   26.292   0.0000   0.0000  125.073   9.2349  ?   ?  0.000000 9.234940 
1 1 1    6  -36    8 o  147.474   6.5612  252.674   22.126  245.980   31.324  259.340   31.259  144.442   9.5127  148.446   9.2312 -4.004456 13.25546 
1 1 1    6  -36    9 o  171.566   6.7824  342.223   26.623  362.308   37.758  322.364   37.544  175.398   9.4251  165.160   9.9624 10.23810 13.71427 
1 1 1    6  -36   10 o   74.535   7.8538   65.484   13.218   45.422   17.680   90.910   19.904   60.405   13.142   87.242   10.141 -26.83665 16.59970 
1 1 1    6  -36   11 o  111.781   6.7358  145.677   17.181  155.284   23.393  134.425   25.315  114.691   8.9684  106.065   10.551 8.625862 13.84763 
1 1 1    6  -36   12 o   90.898   10.963   99.525   22.384   0.0000   0.0000   99.525   22.384  ?   ?    90.898   10.963 0.000000 10.96329 
1 1 1    6  -36   13 o  147.765   6.8005  254.627   22.975  227.454   31.632  284.966   33.424  138.239   10.050  155.131   9.4432 -16.89230 13.79061 
1 1 1    6  -36   14 o  112.099   6.7316  146.835   17.219  131.082   22.934  167.190   26.069  104.833   9.6514  118.476   9.6826 -13.64274 13.67124 
1 1 1    6  -36   15 o   74.577   8.0320   65.982   13.516   58.291   18.207   75.423   20.172   68.637   12.008   78.471   11.559 -9.833931 16.66768 
1 1 1    6  -36   16 o  102.927   7.1122  124.426   16.678  109.211   22.931  141.516   24.303   94.945   10.723  108.635   9.8660 -13.68963 14.57096 
1 1 1    6  -36   17 o   39.690   11.907   19.471   11.693   9.1337   16.677   29.465   16.398   34.682   13.866   48.086   14.019 -13.40403 19.71743 
1 1 1    6  -36   18 o   92.529   11.032  104.752   22.941  104.752   22.941   0.0000   0.0000   92.529   11.032  ?   ?  0.000000 11.03207 
1 1 1    6  -36   19 o  160.094   10.208  309.915   37.269  309.915   37.269   0.0000   0.0000  160.094   10.208  ?   ?  0.000000 10.20797 
1 1 1    6  -36   20 o  132.809   6.7891  207.657   20.601  239.022   30.443  181.157   27.982  140.779   9.4883  122.087   10.088 18.69234 13.84896 
1 1 1    6  -36   21 o   39.663   9.6076   19.699   8.6423   4.1439   13.122   31.616   11.485   28.890   12.011   50.200   10.325 -21.31013 15.83892 
1 1 1    6  -36   22 o   69.041   11.001   59.892   16.828   59.892   16.828   0.0000   0.0000   69.041   11.001  ?   ?  0.000000 11.00103 
1 1 1    6  -36   23 o   32.652   10.864   12.869   9.5108   0.0000   0.0000   12.869   9.5108  ?   ?    32.652   10.864 0.000000 10.86356 
1 1 1    6  -36   24 o   60.006   11.744   46.647   15.577   46.647   15.577   0.0000   0.0000   60.006   11.744  ?   ?  0.000000 11.74412 
1 1 1    6  -36   25 o   28.125   9.5397   9.3246   7.3317   0.8650   10.139   18.597   10.615   23.879   10.268   37.863   11.342 -13.98398 15.29915 
1 1 1    6  -36   26 o   54.001   7.9364   35.936   9.5320   43.296   14.703   30.600   12.520   57.320   11.588   48.024   11.520 9.295525 16.33980 
1 1 1    6  -36   27 f   14.402   7.0427 -13.6562   7.7330   0.0000   0.0000 -13.6562   7.7330  ?   ?    14.402   7.0427 0.000000 7.042706 
1 1 1    6  -36   28 o   34.027   9.3678   15.027   7.5378   33.550   11.263  -0.0001   10.145   50.725   10.041   23.068   10.092 27.65725 14.23610 
1 1 1    6  -36   29 o   0.0000   0.0000 -23.0778   5.7359 -23.0778   5.7359   0.0000   0.0000   0.0000   0.0000  ?   ?  0.000000 0.000000 
1 1 1    6  -36   30 o   40.528   12.786   23.347   13.278   23.347   13.278   0.0000   0.0000   40.528   12.786  ?   ?  0.000000 12.78648 
1 1 1    6  -35    0 o   46.053   11.830   25.972   12.554   25.972   12.554   0.0000   0.0000   46.053   11.830  ?   ?  0.000000 11.82961 
1 1 1    6  -35    1 o   59.088   11.286   42.353   14.731   0.0000   0.0000   42.353   14.731  ?   ?    59.088   11.286 0.000000 11.28642 
1 1 1    6  -35    2 o   58.678   12.086   42.032   15.716   0.0000   0.0000   42.032   15.716  ?   ?    58.678   12.086 0.000000 12.08562 
1 1 1    6  -35    3 o   68.676   7.3506   55.253   11.393   45.781   15.286   67.091   17.088   61.520   11.253   75.081   10.191 -13.56119 15.18162 
1 1 1    6  -35    4 o  189.889   7.0568  418.007   30.665  415.931   42.862  420.184   43.891  188.371   9.9612  189.253   10.154 -0.8816376 14.22402 
1 1 1    6  -35    5 o  114.432   6.6024  151.903   17.247  116.362   23.734  191.663   25.104   99.112   10.611  128.084   8.5994 -28.97253 13.65812 
1 1 1    6  -35    6 o   95.016   6.7404  104.945   14.587   99.011   19.938  111.779   21.396   91.605   9.6388   97.369   9.7149 -5.763824 13.68523 
1 1 1    6  -35    7 o   16.030   7.3789  -4.7239   6.2506   10.998   9.1815 -18.3051   8.5335   31.612   10.676   14.545   7.1695 17.06715 12.85982 
1 1 1    6  -35    8 o   84.593   9.6277   84.627   18.339   84.627   18.339   0.0000   0.0000   84.593   9.6277  ?   ?  0.000000 9.627725 
1 1 1    6  -35    9 o   79.011   9.8041   74.080   17.377   74.080   17.377   0.0000   0.0000   79.011   9.8041  ?   ?  0.000000 9.804122 
1 1 1    6  -35   10 o  121.581   9.2501  173.603   25.588  173.603   25.588   0.0000   0.0000  121.581   9.2501  ?   ?  0.000000 9.250051 
1 1 1    6  -35   11 o  108.779   6.8490  137.631   16.993  111.740   22.968  168.942   25.257   96.980   10.498  119.880   9.2624 -22.90009 14.00011 
1 1 1    6  -35   12 o   25.780   10.260   4.2483   9.0909  -4.3919   11.215   20.807   15.525   23.099   10.330   42.246   13.873 -19.14733 17.29650 
1 1 1    6  -35   13 o   72.794   12.262   64.589   19.736   0.0000   0.0000   64.589   19.736  ?   ?    72.794   12.262 0.000000 12.26212 
1 1 1    6  -35   14 o   73.127   12.378   65.377   20.012   0.0000   0.0000   65.377   20.012  ?   ?    73.127   12.378 0.000000 12.37848 
1 1 1    6  -35   15 o  190.976   7.1459  424.823   31.230  380.801   43.493  471.677   44.870  179.057   10.644  199.847   9.8240 -20.79074 14.48453 
1 1 1    6  -35   16 o  115.372   7.2283  155.643   19.022  160.546   26.967  150.789   26.835  116.051   10.241  112.314   10.546 3.736633 14.70024 
1 1 1    6  -35   17 o  212.354   7.3986  527.100   35.962  558.631   51.752  497.657   50.009  216.551   10.456  204.167   10.722 12.38463 14.97623 
1 1 1    6  -35   18 o  129.094   6.8046  194.805   20.067  220.378   29.845  173.706   27.109  136.036   9.6324  120.577   9.8941 15.45951 13.80860 
1 1 1    6  -35   19 o   94.339   7.0470  104.586   15.130   99.691   23.191  108.213   19.964   90.306   11.460   95.133   9.2717 -4.826950 14.74100 
1 1 1    6  -35   20 o   37.020   11.971   16.464   11.584   16.464   11.584   0.0000   0.0000   37.020   11.971  ?   ?  0.000000 11.97115 
1 1 1    6  -35   21 o  119.384   6.5709  167.180   17.914  185.940   25.798  149.713   24.894  124.654   9.0904  111.378   9.8513 13.27600 13.40460 
1 1 1    6  -35   22 o   61.813   7.3795   45.615   10.251   35.300   14.315   56.469   14.685   52.580   12.124   67.962   9.7003 -15.38168 15.52714 
1 1 1    6  -35   23 o   43.963   12.930   24.901   13.898   24.901   13.898   0.0000   0.0000   43.963   12.930  ?   ?  0.000000 12.93016 
1 1 1    6  -35   24 o   62.378   10.843   48.954   14.943   0.0000   0.0000   48.954   14.943  ?   ?    62.378   10.843 0.000000 10.84313 
1 1 1    6  -35   25 o   56.718   10.242   40.485   12.827   0.0000   0.0000   40.485   12.827  ?   ?    56.718   10.242 0.000000 10.24188 
1 1 1    6  -35   26 o   23.700   10.163   0.8758   9.8803   0.0000   0.0000   0.8758   9.8803  ?   ?    23.700   10.163 0.000000 10.16284 
1 1 1    6  -35   27 o   25.925   9.0007   7.6608   6.5371   4.3401   9.8835   10.243   8.7160   25.769   10.539   29.638   10.386 -3.868578 14.79674 
1 1 1    6  -35   28 o   55.409   7.7043   37.714   9.5219   25.468   13.264   50.734   13.677   43.303   12.603   63.248   9.7454 -19.94577 15.93176 
1 1 1    6  -35   29 f   14.702   7.1525 -12.4410   7.6897   0.0000   0.0000 -12.4410   7.6897  ?   ?    14.702   7.1525 0.000000 7.152482 
1 1 1    6  -35   30 o   29.619   11.803   8.5434   12.046   8.5434   12.046   0.0000   0.0000   29.619   11.803  ?   ?  0.000000 11.80327 
1 1 1    6  -35   31 o   48.034   12.707   32.768   14.206   32.768   14.206   0.0000   0.0000   48.034   12.707  ?   ?  0.000000 12.70719 
1 1 1    6  -34    0 o  178.518   6.9362  368.770   28.332  370.301   39.675  367.177   40.472  178.071   9.7563  177.233   10.002 0.8380432 13.97208 
1 1 1    6  -34    1 o   99.399   9.5902  115.972   21.582   0.0000   0.0000  115.972   21.582  ?   ?    99.399   9.5902 0.000000 9.590181 
1 1 1    6  -34    2 o  118.979   9.6869  165.767   26.193   0.0000   0.0000  165.767   26.193  ?   ?   118.979   9.6869 0.000000 9.686877 
1 1 1    6  -34    3 o  244.232   11.227  699.014   62.691   0.0000   0.0000  699.014   62.691  ?   ?   244.232   11.227 0.000000 11.22704 
1 1 1    6  -34    4 o  137.699   6.6484  219.380   20.925  230.683   29.307  207.627   29.886  140.636   9.1396  133.202   9.8571 7.433624 13.44227 
1 1 1    6  -34    5 o  126.438   6.6551  185.052   19.222  172.784   26.946  197.762   27.428  121.473   9.7587  130.140   9.2541 -8.666748 13.44877 
1 1 1    6  -34    6 o   24.451   9.6703   3.8746   8.0277  -2.3068   10.489   12.615   12.473   23.367   10.241   34.995   12.411 -11.62814 16.09040 
1 1 1    6  -34    7 o  109.275   6.4048  138.262   15.974  137.373   22.756  139.126   22.429  108.334   9.2514  109.076   9.0512 -0.7416611 12.94271 
1 1 1    6  -34    8 o   88.458   6.5775   90.831   13.243  102.343   19.017   79.993   18.452   93.445   8.9881   82.279   9.9869 11.16547 13.43589 
1 1 1    6  -34    9 o  233.877   10.816  640.935   57.835  640.935   57.835   0.0000   0.0000  233.877   10.816  ?   ?  0.000000 10.81638 
1 1 1    6  -34   10 o  181.281   9.8232  384.228   40.670  384.228   40.670   0.0000   0.0000  181.281   9.8232  ?   ?  0.000000 9.823192 
1 1 1    6  -34   11 o   93.264   6.5391  100.969   13.892  101.182   20.011  100.771   19.301   92.711   9.5518   92.605   9.2140 0.1061172 13.27157 
1 1 1    6  -34   12 o  150.440   6.5672  262.048   22.594  253.497   32.242  270.299   31.672  147.117   9.6127  152.091   9.1258 -4.974060 13.25455 
1 1 1    6  -34   13 o  191.706   10.270  431.344   44.967   0.0000   0.0000  431.344   44.967  ?   ?   191.706   10.270 0.000000 10.26952 
1 1 1    6  -34   14 o  106.476   10.390  134.103   25.039   0.0000   0.0000  134.103   25.039  ?   ?   106.476   10.390 0.000000 10.39030 
1 1 1    6  -34   15 o  141.912   9.9649  237.126   32.212   0.0000   0.0000  237.126   32.212  ?   ?   141.912   9.9649 0.000000 9.964857 
1 1 1    6  -34   16 o  221.335   10.613  578.202   53.694  578.202   53.694   0.0000   0.0000  221.335   10.613  ?   ?  0.000000 10.61312 
1 1 1    6  -34   17 o   41.186   9.0510   20.607   8.3119   20.092   11.365   21.200   12.187   40.620   11.619   41.710   12.064 -1.089951 16.74928 
1 1 1    6  -34   18 o   19.889   8.7982  -2.3205   7.9115 -16.8712   14.895   3.3981   9.3376   22.636   10.728   25.359   10.291 -2.723074 14.86609 
1 1 1    6  -34   19 o  110.961   6.5800  143.542   16.663  164.803   24.146  124.214   23.022  118.092   8.9868  102.069   9.9660 16.02342 13.41954 
1 1 1    6  -34   20 o   45.265   9.4928   25.068   9.5353   20.845   14.322   28.430   12.779   41.545   13.300   47.752   11.754 -6.206982 17.74957 
1 1 1    6  -34   21 o  125.308   9.5748  187.353   27.296  187.353   27.296   0.0000   0.0000  125.308   9.5748  ?   ?  0.000000 9.574827 
1 1 1    6  -34   23 o   48.065   8.5009   28.105   9.0244   39.468   12.747   16.688   12.777   56.565   10.206   37.482   12.594 19.08272 16.21007 
1 1 1    6  -34   24 o   84.888   6.8435   85.121   13.205  100.828   19.116   70.785   18.262   91.365   9.2542   75.678   10.835 15.68675 14.24919 
1 1 1    6  -34   25 o  104.062   9.4068  131.364   22.198   0.0000   0.0000  131.364   22.198  ?   ?   104.062   9.4068 0.000000 9.406787 
1 1 1    6  -34   26 o   95.495   9.1211  110.933   19.725   0.0000   0.0000  110.933   19.725  ?   ?    95.495   9.1211 0.000000 9.121060 
1 1 1    6  -34   27 f   32.084   9.6297   12.797   7.6464   18.322   10.674   6.9722   10.959   37.869   11.380   28.666   11.311 9.203642 16.04488 
1 1 1    6  -34   28 o   37.065   10.000   17.570   8.6916   18.965   12.889   16.406   11.770   38.414   12.641   36.135   12.087 2.279034 17.48989 
1 1 1    6  -34   29 o   24.294   9.2745   5.5796   7.1836   19.196   11.886  -2.2559   9.0166   38.254   12.101   20.840   9.2956 17.41390 15.25943 
1 1 1    6  -34   30 o   12.526   6.1041  -9.7090   5.6646   3.0916   10.369 -15.1546   6.7630   25.204   10.592   12.563   6.2270 12.64101 12.28656 
1 1 1    6  -34   31 o   29.115   9.8414   10.446   7.8023   33.537   12.523  -4.2067   9.9753   50.009   11.202   20.800   9.4792 29.20890 14.67428 
1 1 1    6  -34   32 o   41.579   12.864   24.451   13.510   24.451   13.510   0.0000   0.0000   41.579   12.864  ?   ?  0.000000 12.86440 
1 1 1    6  -34   33 o   74.709   10.828   74.287   18.004   74.287   18.004   0.0000   0.0000   74.709   10.828  ?   ?  0.000000 10.82776 
1 1 1    6  -33    0 o  129.448   9.5256  195.429   28.070   0.0000   0.0000  195.429   28.070  ?   ?   129.448   9.5256 0.000000 9.525608 
1 1 1    6  -33    1 o   9.6177   4.8234 -13.3976   4.6004 -11.2119   6.5828 -15.4841   6.4317   13.762   6.6772   12.179   6.0430 1.582194 9.005692 
1 1 1    6  -33    2 o  105.368   6.5838  128.475   15.824  113.769   21.660  145.306   23.173   98.559   9.7126  111.620   9.1359 -13.06141 13.33414 
1 1 1    6  -33    3 o  142.406   9.6267  236.305   31.242   0.0000   0.0000  236.305   31.242  ?   ?   142.406   9.6267 0.000000 9.626704 
1 1 1    6  -33    5 o  181.615   6.9311  381.027   28.804  360.737   40.302  402.214   41.183  175.955   10.033  185.923   9.6958 -9.967545 13.95244 
1 1 1    6  -33    6 o  154.621   6.6549  276.168   23.534  230.951   32.996  322.984   33.575  140.585   10.310  166.770   8.8133 -26.18471 13.56353 
1 1 1    6  -33    7 o   28.084   11.094   5.1945   10.553   5.1945   10.553   0.0000   0.0000   28.084   11.094  ?   ?  0.000000 11.09379 
1 1 1    6  -33    8 o  118.905   6.3950  163.440   17.368  146.245   24.791  180.011   24.338  111.808   9.7703  124.397   8.5871 -12.58849 13.00762 
1 1 1    6  -33    9 o   89.767   6.6929   93.455   13.674   91.537   20.100   95.108   18.656   88.173   10.128   90.110   9.1582 -1.936905 13.65460 
1 1 1    6  -33   10 o   61.251   11.102   45.053   15.015   45.053   15.015   0.0000   0.0000   61.251   11.102  ?   ?  0.000000 11.10194 
1 1 1    6  -33   11 o  201.754   10.147  474.888   46.778  474.888   46.778   0.0000   0.0000  201.754   10.147  ?   ?  0.000000 10.14658 
1 1 1    6  -33   12 o  118.892   6.4216  163.526   17.438  168.428   25.014  158.891   24.321  120.106   9.1540  116.633   9.1699 3.473167 12.95695 
1 1 1    6  -33   13 o  184.546   6.8639  393.894   28.988  378.324   41.283  409.038   40.714  179.938   10.048  187.302   9.5131 -7.364456 13.83688 
1 1 1    6  -33   14 o  150.303   6.7915  261.525   23.340  237.862   32.273  287.476   33.797  142.514   9.9405  156.893   9.4403 -14.37854 13.70885 
1 1 1    6  -33   15 o   61.144   10.741   44.964   14.507   0.0000   0.0000   44.964   14.507  ?   ?    61.144   10.741 0.000000 10.74128 
1 1 1    6  -33   16 o  131.081   9.0969  201.052   27.166   0.0000   0.0000  201.052   27.166  ?   ?   131.081   9.0969 0.000000 9.096935 
1 1 1    6  -33   17 o  163.534   6.6265  309.851   24.791  295.844   35.015  323.930   35.104  158.833   9.6621  166.384   9.2396 -7.551285 13.36891 
1 1 1    6  -33   18 o  136.064   6.4272  214.662   19.991  214.631   28.207  214.693   28.337  135.266   9.1501  135.272   9.1925 -0.5508423E-02 12.97022 
1 1 1    6  -33   19 o   48.996   8.6111   28.803   9.3193   34.173   13.243   23.534   13.117   52.828   11.278   43.867   12.461 8.961185 16.80711 
1 1 1    6  -33   20 o   79.438   7.0777   73.884   12.754   68.379   18.773   78.602   17.381   75.206   11.233   81.294   9.5058 -6.088188 14.71524 
1 1 1    6  -33   21 o  111.533   9.6765  147.668   24.496  147.668   24.496   0.0000   0.0000  111.533   9.6765  ?   ?  0.000000 9.676471 
1 1 1    6  -33   22 o  100.158   9.8784  119.864   22.386  119.864   22.386   0.0000   0.0000  100.158   9.8784  ?   ?  0.000000 9.878387 
1 1 1    6  -33   23 o   34.973   12.756   12.765   13.284   12.765   13.284   0.0000   0.0000   34.973   12.756  ?   ?  0.000000 12.75596 
1 1 1    6  -33   25 o   82.337   6.6919   79.855   12.522   87.801   17.555   71.622   17.868   85.422   9.1048   76.480   10.465 8.942429 13.87157 
1 1 1    6  -33   26 o   35.801   9.6946   15.955   8.1508   3.7192   11.367   28.906   11.694   27.188   11.230   47.853   10.904 -20.66501 15.65268 
1 1 1    6  -33   27 o  182.922   10.127  408.060   42.299   0.0000   0.0000  408.060   42.299  ?   ?   182.922   10.127 0.000000 10.12651 
1 1 1    6  -33   28 o   73.113   7.0015   63.799   11.592   57.147   17.486   69.014   15.483   66.796   11.853   75.038   9.1927 -8.241943 14.99998 
1 1 1    6  -33   29 o   47.953   9.0822   28.734   9.6185   39.412   14.288   19.885   13.007   55.077   11.679   39.295   12.684 15.78291 17.24161 
1 1 1    6  -33   30 o   37.320   10.084   17.923   8.8297   30.800   13.098   7.1983   11.954   48.172   11.925   29.284   11.729 18.88766 16.72632 
1 1 1    6  -33   31 o   81.502   7.0436   80.192   13.031  101.927   19.011   60.929   17.897   90.325   9.3146   67.866   11.939 22.45870 15.14286 
1 1 1    6  -33   32 o   54.852   8.4788   37.750   10.318   59.633   14.927   17.728   14.279   68.258   9.8219   36.895   13.257 31.36355 16.49903 
1 1 1    6  -33   33 o   32.422   12.156   12.624   12.212   12.624   12.212   0.0000   0.0000   32.422   12.156  ?   ?  0.000000 12.15632 
1 1 1    6  -33   34 o   20.029   8.9989  -2.2839   8.6175  -2.2839   8.6175   0.0000   0.0000   20.029   8.9989  ?   ?  0.000000 8.998852 
1 1 1    6  -32    0 o  197.672   9.9791  454.215   45.074  454.215   45.074   0.0000   0.0000  197.672   9.9791  ?   ?  0.000000 9.979064 
1 1 1    6  -32    1 o   39.828   8.9903   19.072   8.0132   28.795   10.960   7.9025   11.746   48.956   10.101   31.106   11.863 17.85040 15.58068 
1 1 1    6  -32    2 o  196.637   7.0968  446.331   31.938  415.630   44.588  478.680   45.770  188.996   10.331  202.993   9.8652 -13.99716 14.28432 
1 1 1    6  -32    3 o  185.079   6.9538  395.349   29.451  395.118   41.149  395.592   42.171  184.410   9.7686  184.459   10.010 -0.4893494E-01 13.98672 
1 1 1    6  -32    4 f  108.745   9.5577  137.987   23.585   0.0000   0.0000  137.987   23.585  ?   ?   108.745   9.5577 0.000000 9.557749 
1 1 1    6  -32    5 o  115.708   9.4595  156.044   24.873   0.0000   0.0000  156.044   24.873  ?   ?   115.708   9.4595 0.000000 9.459509 
1 1 1    6  -32    6 o  152.465   6.5636  268.271   22.887  255.229   32.320  281.390   32.416  148.134   9.5684  155.669   9.1235 -7.535538 13.22094 
1 1 1    6  -32    7 o   43.214   8.7778   22.367   8.3986   12.914   12.224   30.819   11.559   35.194   12.303   50.645   10.307 -15.45084 16.04929 
1 1 1    6  -32    8 o  116.996   6.3561  158.118   16.984  161.493   24.243  154.865   23.800  117.782   9.0480  115.320   9.0756 2.461655 12.81537 
1 1 1    6  -32    9 o   64.852   7.1713   49.093   10.484   34.731   15.193   62.149   14.485   53.480   12.600   72.762   8.8668 -19.28145 15.40753 
1 1 1    6  -32   10 o  135.252   6.4328  211.246   19.888  221.658   28.487  201.345   27.779  138.061   9.0505  131.507   9.2740 6.553772 12.95836 
1 1 1    6  -32   11 o   96.998   6.4904  108.913   14.349  121.619   20.725   97.215   19.887  102.095   8.9452   91.045   9.6760 11.04978 13.17730 
1 1 1    6  -32   12 o  282.455   11.884  933.556   76.779  933.556   76.779   0.0000   0.0000  282.455   11.884  ?   ?  0.000000 11.88405 
1 1 1    6  -32   13 o  102.705   6.4670  122.093   15.149  110.289   21.701  133.311   21.157   96.941   9.9042  106.933   8.7060 -9.991882 13.18664 
1 1 1    6  -32   14 o  171.182   6.6464  338.547   26.032  416.905   37.786  267.753   35.916  189.470   8.7229  151.302   10.418 38.16801 13.58795 
1 1 1    6  -32   15 o  121.057   6.3429  169.457   17.541  159.905   24.664  179.233   24.952  116.998   9.2716  124.011   8.8347 -7.012329 12.80684 
1 1 1    6  -32   16 f  129.169   6.4654  192.991   19.084  168.462   27.227  216.680   26.757  119.883   9.9979  136.427   8.5991 -16.54403 13.18719 
1 1 1    6  -32   17 o  177.500   9.5246  367.724   38.614   0.0000   0.0000  367.724   38.614  ?   ?   177.500   9.5246 0.000000 9.524555 
1 1 1    6  -32   18 o  110.530   6.3942  141.557   16.133  142.750   22.700  140.339   22.931  110.407   9.0482  109.418   9.2280 0.9885788 12.92381 
1 1 1    6  -32   19 o  101.476   6.3474  119.442   14.692  105.530   20.204  135.051   21.402   94.663   9.4359  107.376   8.7709 -12.71292 12.88274 
1 1 1    6  -32   20 o   97.682   10.010  112.858   22.098  112.858   22.098   0.0000   0.0000   97.682   10.010  ?   ?  0.000000 10.00984 
1 1 1    6  -32   21 o  117.597   6.5677  160.656   17.635  158.021   25.478  163.080   24.435  115.723   9.6928  117.762   9.1221 -2.039360 13.31027 
1 1 1    6  -32   22 o   82.971   7.0593   80.528   13.300   97.878   19.564   65.621   18.135   90.830   9.5378   73.712   11.074 17.11822 14.61518 
1 1 1    6  -32   24 o   99.670   9.8590  118.744   22.232  118.744   22.232   0.0000   0.0000   99.670   9.8590  ?   ?  0.000000 9.859036 
1 1 1    6  -32   25 o   75.309   7.0363   66.823   12.007   80.924   18.190   55.937   15.984   81.929   9.8847   67.641   10.660 14.28742 14.53783 
1 1 1    6  -32   26 o   75.543   7.2265   67.495   12.362   76.235   18.081   59.822   16.941   79.185   10.197   69.698   10.965 9.487488 14.97325 
1 1 1    6  -32   27 o   65.184   7.4517   50.647   10.935   71.016   16.734   35.465   14.447   76.373   9.7821   52.751   12.191 23.62260 15.63035 
1 1 1    6  -32   28 o   54.897   11.437   38.242   13.925   0.0000   0.0000   38.242   13.925  ?   ?    54.897   11.437 0.000000 11.43670 
1 1 1    6  -32   29 o   84.239   6.9372   84.340   13.278   98.898   19.191   70.973   18.390   89.957   9.4469   75.247   10.985 14.71049 14.48831 
1 1 1    6  -32   30 o   61.028   7.7631   45.131   10.615   27.695   15.539   60.389   14.536   45.561   13.739   69.970   9.2914 -24.40909 16.58617 
1 1 1    6  -32   31 o   82.232   6.9901   81.060   13.052   87.624   18.827   74.986   18.112   83.675   10.013   77.000   10.537 6.674919 14.53584 
1 1 1    6  -32   32 o   73.997   7.3600   66.401   12.320   73.039   17.864   60.380   17.013   75.543   10.607   68.131   11.287 7.412041 15.48931 
1 1 1    6  -32   33 o   47.344   8.6849   28.347   9.0787   23.934   12.614   33.089   13.076   41.855   12.321   49.540   11.702 -7.684498 16.99246 
1 1 1    6  -32   34 o   59.107   12.005   47.618   15.711   47.618   15.711   0.0000   0.0000   59.107   12.005  ?   ?  0.000000 12.00478 
1 1 1    6  -32   35 o   42.958   12.976   26.411   13.853   26.411   13.853   0.0000   0.0000   42.958   12.976  ?   ?  0.000000 12.97649 
1 1 1    6  -31    0 o   78.587   9.2350   72.352   16.320   72.352   16.320   0.0000   0.0000   78.587   9.2350  ?   ?  0.000000 9.234989 
1 1 1    6  -31    1 o  404.118   15.077  1916.83  139.432  1916.83  139.432   0.0000   0.0000  404.118   15.077  ?   ?  0.000000 15.07704 
1 1 1    6  -31    2 o  153.958   6.6938  273.409   23.569  249.731   32.403  300.009   34.344  146.610   9.6954  160.819   9.3561 -14.20908 13.47357 
1 1 1    6  -31    3 o   64.517   7.7034   48.661   11.169   45.512   14.447   53.340   17.607   61.832   10.572   66.778   11.940 -4.945896 15.94752 
1 1 1    6  -31    4 f   14.707   6.9736  -7.7082   6.3089  -6.9485   7.8219  -9.1225   10.672   17.483   8.1200   20.537   9.5198 -3.053829 12.51242 
1 1 1    6  -31    5 o  156.283   9.5402  283.532   34.017   0.0000   0.0000  283.532   34.017  ?   ?   156.283   9.5402 0.000000 9.540242 
1 1 1    6  -31    6 o  124.729   8.9904  180.689   25.534   0.0000   0.0000  180.689   25.534  ?   ?   124.729   8.9904 0.000000 8.990395 
1 1 1    6  -31    7 o   55.657   7.5886   36.364   9.4305   33.809   13.506   38.794   13.173   52.961   11.458   56.987   10.469 -4.026081 15.52076 
1 1 1    6  -31    8 o  143.606   6.4513  237.885   21.184  225.485   30.177  249.933   29.745  139.285   9.5078  146.798   8.8805 -7.513824 13.01000 
1 1 1    6  -31    9 o  143.203   6.4481  236.576   21.114  206.671   30.171  265.279   29.558  133.214   9.9514  151.302   8.5566 -18.08817 13.12422 
1 1 1    6  -31   10 o  242.789   7.6289  680.640   42.408  666.087   60.286  694.895   59.667  239.226   11.022  244.470   10.672 -5.243912 15.34247 
1 1 1    6  -31   11 o  138.365   6.4118  220.928   20.282  239.049   29.073  203.744   28.310  143.508   8.8806  132.342   9.3923 11.16565 12.92594 
1 1 1    6  -31   12 o  160.740   6.5806  298.138   24.197  285.154   34.576  310.601   33.875  156.585   9.6795  163.587   9.0686 -7.002975 13.26394 
1 1 1    6  -31   13 o  134.531   9.0292  210.410   27.685  210.410   27.685   0.0000   0.0000  134.531   9.0292  ?   ?  0.000000 9.029160 
1 1 1    6  -31   14 o  150.066   9.3876  261.992   32.133  261.992   32.133   0.0000   0.0000  150.066   9.3876  ?   ?  0.000000 9.387568 
1 1 1    6  -31   15 o   76.148   6.5813   67.334   11.376   86.397   17.635   53.750   14.887   85.885   9.0953   67.345   9.9416 18.53947 13.47439 
1 1 1    6  -31   16 o   30.024   9.3035   10.421   7.0627   2.4432   8.8273   24.613   11.773   24.306   9.9524   45.069   11.392 -20.76318 15.12678 
1 1 1    6  -31   17 o   18.713   7.6160   1.5605   5.1311   4.9540   5.9823  -7.8845   9.9803   23.216   8.5452   20.092   9.2758 3.123562 12.61192 
1 1 1    6  -31   18 o   78.905   9.1498   73.217   16.244   0.0000   0.0000   73.217   16.244  ?   ?    78.905   9.1498 0.000000 9.149792 
1 1 1    6  -31   20 o  113.920   6.2852  150.259   16.351  148.009   22.647  152.709   23.630  112.509   8.8520  114.229   9.0990 -1.720222 12.69446 
1 1 1    6  -31   21 o   82.640   6.8465   79.535   12.854   86.518   19.589   74.256   17.034   85.431   10.204   79.225   9.5729 6.205650 13.99151 
1 1 1    6  -31   22 o  124.023   8.9378  180.263   25.241   0.0000   0.0000  180.263   25.241  ?   ?   124.023   8.9378 0.000000 8.937757 
1 1 1    6  -31   23 o   56.262   8.4849   37.700   10.604   39.762   15.851   36.030   14.266   56.785   12.514   54.162   11.822 2.623184 17.21533 
1 1 1    6  -31   24 o   41.208   10.322   20.804   9.7288   58.052   14.662  -8.4979   13.004   69.732   9.4119   23.376   10.717 46.35608 14.26326 
1 1 1    6  -31   25 o   60.109   12.312   44.800   16.395   44.800   16.395   0.0000   0.0000   60.109   12.312  ?   ?  0.000000 12.31223 
1 1 1    6  -31   26 o   26.455   10.017   6.2078   8.3378 -19.4971   12.706   25.649   11.050   19.404   9.3819   45.485   10.766 -26.08072 14.27993 
1 1 1    6  -31   27 o   92.892   6.6617  101.228   14.092  114.428   20.903   90.230   19.079   97.702   9.4504   86.522   9.7911 11.17963 13.60788 
1 1 1    6  -31   28 o  119.961   6.5782  168.782   18.021  178.312   25.822  159.732   25.162  121.950   9.3067  115.218   9.6139 6.731949 13.38062 
1 1 1    6  -31   29 o   76.923   10.021   72.476   17.252   0.0000   0.0000   72.476   17.252  ?   ?    76.923   10.021 0.000000 10.02106 
1 1 1    6  -31   30 o   27.255   10.973   5.1827   10.521   0.0000   0.0000   5.1827   10.521  ?   ?    27.255   10.973 0.000000 10.97273 
1 1 1    6  -31   31 o  103.037   6.5272  125.718   15.339  136.551   21.473  114.430   21.918  105.965   8.9223   96.182   10.091 9.782372 13.46949 
1 1 1    6  -31   32 o   78.752   6.8269   74.147   12.203   65.761   17.038   82.980   17.487   72.082   10.630   81.835   9.4974 -9.752823 14.25445 
1 1 1    6  -31   33 f   89.274   6.8772   95.676   13.966   96.291   19.988   95.089   19.523   87.300   10.178   86.900   9.9810 0.4008408 14.25527 
1 1 1    6  -31   34 o   66.303   7.2909   53.597   10.899   53.011   16.471   54.053   14.537   63.063   11.828   64.901   10.099 -1.838032 15.55278 
1 1 1    6  -31   35 o   81.846   10.403   86.902   19.078   86.902   19.078   0.0000   0.0000   81.846   10.403  ?   ?  0.000000 10.40296 
1 1 1    6  -31   36 o   55.684   11.148   41.815   13.734   41.815   13.734   0.0000   0.0000   55.684   11.148  ?   ?  0.000000 11.14792 
1 1 1    6  -30    0 o  262.093   8.0081  792.579   48.059  813.279   67.479  771.271   68.463  264.687   11.146  257.606   11.623 7.081085 16.10358 
1 1 1    6  -30    1 o   82.077   9.4693   78.835   17.491   78.835   17.491   0.0000   0.0000   82.077   9.4693  ?   ?  0.000000 9.469263 
1 1 1    6  -30    2 o  121.196   8.9193  170.445   24.607  170.445   24.607   0.0000   0.0000  121.196   8.9193  ?   ?  0.000000 8.919301 
1 1 1    6  -30    3 o   62.413   7.5526   45.521   10.587   44.659   14.618   46.471   15.353   61.224   10.810   62.421   11.138 -1.196350 15.52121 
1 1 1    6  -30    4 o  283.445   8.3247  927.381   54.034  829.215   75.987  1027.79   76.851  266.842   12.456  297.548   11.287 -30.70511 16.80941 
1 1 1    6  -30    5 f   34.161   9.7371   13.820   7.9953   20.178   10.454   4.8586   12.410   41.022   10.923   29.712   11.933 11.30978 16.17732 
1 1 1    6  -30    6 o  206.856   7.1143  493.301   33.686  532.594   47.945  454.992   47.340  214.407   9.7802  197.980   10.468 16.42665 14.32564 
1 1 1    6  -30    7 o  297.744   12.104  1031.54   82.443   0.0000   0.0000  1031.54   82.443  ?   ?   297.744   12.104 0.000000 12.10371 
1 1 1    6  -30    8 o  203.884   9.9692  482.037   46.454   0.0000   0.0000  482.037   46.454  ?   ?   203.884   9.9692 0.000000 9.969187 
1 1 1    6  -30    9 o  225.915   10.340  592.201   53.408   0.0000   0.0000  592.201   53.408  ?   ?   225.915   10.340 0.000000 10.33988 
1 1 1    6  -30   10 o  190.090   6.8616  416.622   29.852  407.864   42.543  425.117   41.898  187.475   9.9343  191.493   9.5747 -4.017288 13.79728 
1 1 1    6  -30   11 o  149.721   6.4448  258.486   22.069  273.507   31.565  244.122   30.866  153.590   9.0043  145.013   9.3344 8.577835 12.96955 
1 1 1    6  -30   12 o   33.202   8.3464   13.222   6.3449   15.060   10.037   11.998   8.1887   36.019   11.079   32.268   10.021 3.751274 14.93839 
1 1 1    6  -30   13 o   55.786   7.0563   36.422   8.8225   38.724   14.210   34.978   11.254   56.769   11.317   54.232   9.3924 2.536556 14.70660 
1 1 1    6  -30   14 o  137.231   9.0320  218.720   28.256  218.720   28.256   0.0000   0.0000  137.231   9.0320  ?   ?  0.000000 9.032033 
1 1 1    6  -30   15 o  102.978   8.5917  123.418   20.098  123.418   20.098   0.0000   0.0000  102.978   8.5917  ?   ?  0.000000 8.591737 
1 1 1    6  -30   16 o   55.301   6.5117   35.713   8.0972   30.291   11.531   40.988   11.373   50.184   10.366   58.919   8.6802 -8.734856 13.52043 
1 1 1    6  -30   17 o   73.649   6.0893   62.888   10.189   48.690   14.502   76.730   14.319   63.984   10.231   81.139   7.7941 -17.15405 12.86162 
1 1 1    6  -30   18 f   68.752   9.0557   55.694   13.926   55.694   13.926   0.0000   0.0000   68.752   9.0557  ?   ?  0.000000 9.055696 
1 1 1    6  -30   19 o  174.337   9.5536  354.023   38.036   0.0000   0.0000  354.023   38.036  ?   ?   174.337   9.5536 0.000000 9.553640 
1 1 1    6  -30   20 o  125.622   8.8645  183.950   25.364   0.0000   0.0000  183.950   25.364  ?   ?   125.622   8.8645 0.000000 8.864542 
1 1 1    6  -30   21 o   33.335   12.011   11.064   11.731   0.0000   0.0000   11.064   11.731  ?   ?    33.335   12.011 0.000000 12.01149 
1 1 1    6  -30   22 f   98.977   6.3530  113.563   14.339  116.885   19.671  109.797   20.946   99.945   8.6710   96.624   9.5822 3.321106 12.92309 
1 1 1    6  -30   23 o  185.446   6.8488  398.454   29.066  398.720   41.384  398.195   40.832  184.472   9.8214  184.402   9.6931 0.7008362E-01 13.79918 
1 1 1    6  -30   24 o   89.087   6.6830   92.384   13.549   83.121   19.030  101.907   19.296   83.631   10.132   92.990   9.1709 -9.359055 13.66629 
1 1 1    6  -30   25 o   33.975   10.141   13.768   8.4983   11.531   11.831   16.154   12.215   33.545   12.066   37.436   12.306 -3.891174 17.23407 
1 1 1    6  -30   26 o   96.135   9.9865  110.096   21.688  110.096   21.688   0.0000   0.0000   96.135   9.9865  ?   ?  0.000000 9.986503 
1 1 1    6  -30   27 o   59.375   12.359   43.895   16.274   43.895   16.274   0.0000   0.0000   59.375   12.359  ?   ?  0.000000 12.35885 
1 1 1    6  -30   28 o   85.121   7.0072   85.204   13.553   73.709   19.428   96.101   18.915   77.588   11.250   89.591   9.3470 -12.00305 14.62657 
1 1 1    6  -30   29 o   79.263   7.1327   74.216   12.822   90.099   18.723   60.187   17.596   86.411   9.6140   69.699   11.407 16.71225 14.91806 
1 1 1    6  -30   30 o   96.445   9.5394  112.557   20.815   0.0000   0.0000  112.557   20.815  ?   ?    96.445   9.5394 0.000000 9.539445 
1 1 1    6  -30   31 o   96.502   9.6017  113.456   20.960   0.0000   0.0000  113.456   20.960  ?   ?    96.502   9.6017 0.000000 9.601713 
1 1 1    6  -30   32 o   17.832   8.0921  -3.6183   7.1744 -15.2053   11.410   3.9582   9.2265   18.835   9.0519   25.133   10.219 -6.298605 13.65134 
1 1 1    6  -30   33 o   69.363   7.4826   58.062   11.710   71.096   16.961   46.190   16.187   75.402   10.063   59.325   12.306 16.07784 15.89685 
1 1 1    6  -30   34 o   64.198   7.0518   49.796   10.208   62.115   14.729   38.412   14.159   70.509   9.3421   53.889   11.790 16.61951 15.04257 
1 1 1    6  -30   35 o   31.364   10.087   12.411   8.2320   2.6436   12.223   20.518   11.136   26.535   11.339   39.190   11.587 -12.65475 16.21234 
1 1 1    6  -30   36 o   40.162   12.877   22.350   13.422   22.350   13.422   0.0000   0.0000   40.162   12.877  ?   ?  0.000000 12.87707 
1 1 1    6  -30   37 o   26.699   10.712   6.3527   9.9894   6.3527   9.9894   0.0000   0.0000   26.699   10.712  ?   ?  0.000000 10.71185 
1 1 1    6  -29    0 o  256.968   7.8908  761.373   46.429  774.630   65.076  747.628   66.260  258.482   11.007  253.819   11.417 4.662766 15.85894 
1 1 1    6  -29    1 o   61.409   7.0695   43.963   9.7707   48.869   13.250   38.116   14.465   64.437   9.2334   56.358   11.584 8.079323 14.81355 
1 1 1    6  -29    2 o  295.643   12.056  1015.05   81.535  1015.05   81.535   0.0000   0.0000  295.643   12.056  ?   ?  0.000000 12.05562 
1 1 1    6  -29    3 o  346.151   13.383  1394.96  105.999  1394.96  105.999   0.0000   0.0000  346.151   13.383  ?   ?  0.000000 13.38310 
1 1 1    6  -29    4 o   75.232   6.7936   65.638   11.590   60.740   15.808   71.331   17.044   71.864   9.8548   78.001   9.7440 -6.136726 13.85863 
1 1 1    6  -29    5 f  151.295   6.5130  263.751   22.536  257.210   31.557  270.558   32.195  149.001   9.2849  152.841   9.2316 -3.840790 13.09320 
1 1 1    6  -29    6 o  151.659   6.4401  264.995   22.339  243.913   31.705  285.780   31.481  145.025   9.5903  157.169   8.7721 -12.14412 12.99709 
1 1 1    6  -29    7 o  404.552   10.493  1894.20   97.231  1951.59  137.676  1837.08  137.336  408.745   14.717  396.339   15.143 12.40634 21.11642 
1 1 1    6  -29    8 o  257.321   11.080  768.154   65.209   0.0000   0.0000  768.154   65.209  ?   ?   257.321   11.080 0.000000 11.08032 
1 1 1    6  -29    9 o  136.471   8.7342  215.732   27.182   0.0000   0.0000  215.732   27.182  ?   ?   136.471   8.7342 0.000000 8.734175 
1 1 1    6  -29   10 o   61.590   7.0801   44.239   9.8149   43.174   14.316   45.183   13.482   60.184   10.772   61.777   9.8508 -1.593117 14.59674 
1 1 1    6  -29   11 o  123.978   6.1798  177.220   17.508  206.516   25.637  151.613   23.969  133.542   8.4171  114.207   9.2335 19.33481 12.49417 
1 1 1    6  -29   12 o  160.813   6.4565  298.047   23.754  320.848   34.333  277.109   32.899  166.437   9.0321  154.587   9.3270 11.85039 12.98354 
1 1 1    6  -29   13 o   88.319   6.2368   90.185   12.546  110.136   18.927   74.548   16.757   97.310   8.5721   79.781   9.3384 17.52931 12.67622 
1 1 1    6  -29   14 o  340.966   9.2561  1344.95   72.283  1316.49  102.560  1373.04  101.891  335.670   13.355  342.992   12.982 -7.322052 18.62464 
1 1 1    6  -29   15 o  169.867   9.3086  334.680   36.110  334.680   36.110   0.0000   0.0000  169.867   9.3086  ?   ?  0.000000 9.308594 
1 1 1    6  -29   16 o  100.052   8.3900  116.402   19.067  116.402   19.067   0.0000   0.0000  100.052   8.3900  ?   ?  0.000000 8.389976 
1 1 1    6  -29   17 o   62.749   9.1038   46.471   12.714   46.471   12.714   0.0000   0.0000   62.749   9.1038  ?   ?  0.000000 9.103814 
1 1 1    6  -29   18 o   61.151   6.3480   43.524   8.7696   35.895   12.462   51.007   12.342   54.750   10.307   65.922   8.3546 -11.17139 13.26806 
1 1 1    6  -29   19 o   71.168   9.3878   59.678   14.943   0.0000   0.0000   59.678   14.943  ?   ?    71.168   9.3878 0.000000 9.387763 
1 1 1    6  -29   20 o  211.831   10.186  522.702   49.318   0.0000   0.0000  522.702   49.318  ?   ?   211.831   10.186 0.000000 10.18579 
1 1 1    6  -29   21 o  191.075   9.8366  425.462   42.942   0.0000   0.0000  425.462   42.942  ?   ?   191.075   9.8366 0.000000 9.836576 
1 1 1    6  -29   22 f  119.552   6.4095  165.340   17.502  151.002   24.503  180.276   25.008  113.603   9.4956  124.355   8.8298 -10.75285 12.96661 
1 1 1    6  -29   23 o   56.593   7.8692   37.778   9.9335   41.483   13.677   33.642   14.451   58.771   10.539   52.508   12.233 6.262405 16.14684 
1 1 1    6  -29   24 o   87.728   6.7582   89.485   13.487   92.647   20.407   87.032   17.971   88.481   10.250   85.975   9.2640 2.506035 13.81618 
1 1 1    6  -29   25 o   89.810   6.9488   93.932   14.195   96.891   20.828   91.365   19.398   90.414   10.228   87.888   9.7942 2.526245 14.16142 
1 1 1    6  -29   26 o   69.012   7.0505   55.791   10.998   76.767   16.130   37.569   15.034   80.625   8.8736   55.266   12.194 25.35839 15.08094 
1 1 1    6  -29   27 o   76.970   10.970   71.409   18.809   71.409   18.809   0.0000   0.0000   76.970   10.970  ?   ?  0.000000 10.96989 
1 1 1    6  -29   28 o   31.073   12.385   6.6853   13.264   6.6853   13.264   0.0000   0.0000   31.073   12.385  ?   ?  0.000000 12.38470 
1 1 1    6  -29   29 o  121.608   6.6915  172.880   18.583  201.256   26.330  144.720   26.230  130.305   8.8673  109.625   10.568 20.67960 13.79535 
1 1 1    6  -29   30 o  112.493   6.4746  148.169   16.627  155.512   23.297  140.546   23.736  114.171   8.9732  108.162   9.6747 6.009041 13.19536 
1 1 1    6  -29   31 o   52.903   11.866   35.519   14.036   0.0000   0.0000   35.519   14.036  ?   ?    52.903   11.866 0.000000 11.86625 
1 1 1    6  -29   32 o   28.619   11.334   6.4693   11.042   0.0000   0.0000   6.4693   11.042  ?   ?    28.619   11.334 0.000000 11.33423 
1 1 1    6  -29   33 o   55.684   7.8231   37.599   9.7114   33.256   13.517   42.233   13.962   50.672   11.849   57.691   10.957 -7.018864 16.13904 
1 1 1    6  -29   34 o   55.583   8.0953   37.798   10.012   18.791   14.583   54.749   13.771   38.702   13.443   66.482   9.2891 -27.77940 16.34006 
1 1 1    6  -29   35 o   15.182   7.2023  -7.5265   6.7438   4.3335   10.138 -16.9388   9.0317   25.955   10.651   15.286   7.5033 10.66891 13.02862 
1 1 1    6  -29   36 o   54.692   7.9759   37.035   9.7059   37.821   14.723   36.431   12.908   52.730   12.391   52.546   11.066 0.1845932 16.61273 
1 1 1    6  -29   37 o   45.146   12.811   28.581   13.870   28.581   13.870   0.0000   0.0000   45.146   12.811  ?   ?  0.000000 12.81056 
1 1 1    6  -29   38 o   16.494   7.8212  -8.1598   7.9368  -8.1598   7.9368   0.0000   0.0000   16.494   7.8212  ?   ?  0.000000 7.821177 
1 1 1    6  -28    0 o  106.725   6.2583  131.367   15.245  145.449   21.092  115.966   22.058  112.074   8.2676   99.779   9.7685 12.29562 12.79758 
1 1 1    6  -28    1 o   40.776   8.9266   19.907   8.1122   11.660   11.171   29.108   11.800   33.659   11.761   49.252   10.753 -15.59320 15.93570 
1 1 1    6  -28    2 o  138.004   6.4504  219.411   20.350  221.584   28.394  217.115   29.182  138.358   9.0007  136.896   9.3551 1.462341 12.98196 
1 1 1    6  -28    3 o  290.957   8.3987  975.919   55.961  925.714   78.791  1027.03   79.496  282.471   12.196  297.702   11.671 -15.23065 16.88071 
1 1 1    6  -28    4 o  319.822   12.634  1187.23   92.450  1187.23   92.450   0.0000   0.0000  319.822   12.634  ?   ?  0.000000 12.63445 
1 1 1    6  -28    6 o  180.814   6.7115  376.446   27.771  394.288   39.386  358.805   39.163  184.671   9.3338  176.075   9.7404 8.596115 13.49056 
1 1 1    6  -28    7 o  208.115   7.0635  498.791   33.650  437.594   47.692  559.463   47.487  194.297   10.749  220.029   9.4363 -25.73167 14.30341 
1 1 1    6  -28    8 o  113.007   6.1991  147.228   15.998  159.556   22.918  135.513   22.342  117.360   8.5777  108.029   9.1063 9.331696 12.51002 
1 1 1    6  -28    9 o   90.259   8.8067   94.799   17.991   0.0000   0.0000   94.799   17.991  ?   ?    90.259   8.8067 0.000000 8.806735 
1 1 1    6  -28   10 o  156.138   8.8961  282.043   31.711   0.0000   0.0000  282.043   31.711  ?   ?   156.138   8.8961 0.000000 8.896070 
1 1 1    6  -28   11 o  220.206   7.1692  558.675   36.143  623.733   51.563  495.836   50.676  232.202   9.7080  206.767   10.728 25.43507 14.46816 
1 1 1    6  -28   12 o  200.817   6.9247  464.617   31.831  500.641   45.673  430.596   44.386  207.984   9.6053  192.757   10.080 15.22708 13.92340 
1 1 1    6  -28   13 o  130.727   6.0513  196.916   18.085  206.292   25.812  187.875   25.348  133.480   8.4794  127.317   8.7376 6.163155 12.17559 
1 1 1    6  -28   14 o  196.843   6.8256  446.507   30.754  418.013   43.727  474.401   43.263  189.846   10.083  202.440   9.3474 -12.59450 13.74950 
1 1 1    6  -28   15 o  189.658   6.7103  414.538   29.129  442.751   41.557  387.288   40.842  195.536   9.2975  182.747   9.7846 12.78821 13.49748 
1 1 1    6  -28   16 o  156.119   9.0742  282.540   32.336  282.540   32.336   0.0000   0.0000  156.119   9.0742  ?   ?  0.000000 9.074152 
1 1 1    6  -28   17 o  111.752   8.5575  145.042   21.756  145.042   21.756   0.0000   0.0000  111.752   8.5575  ?   ?  0.000000 8.557533 
1 1 1    6  -28   18 o  129.298   8.7277  194.039   25.718  194.039   25.718   0.0000   0.0000  129.298   8.7277  ?   ?  0.000000 8.727714 
1 1 1    6  -28   19 o  142.189   8.6994  234.551   28.221   0.0000   0.0000  234.551   28.221  ?   ?   142.189   8.6994 0.000000 8.699424 
1 1 1    6  -28   20 o  156.766   6.4843  283.579   23.253  248.630   32.534  320.075   33.247  146.136   9.7676  166.123   8.7610 -19.98682 13.12102 
1 1 1    6  -28   21 f  110.915   6.2482  142.151   15.823  122.186   21.800  164.379   23.002  102.257   9.4049  118.915   8.4936 -16.65818 12.67260 
1 1 1    6  -28   22 o   94.510   9.3870  104.598   20.069   0.0000   0.0000  104.598   20.069  ?   ?    94.510   9.3870 0.000000 9.386970 
1 1 1    6  -28   23 o  108.208   6.2875  135.453   15.530  127.604   21.436  144.122   22.529  104.499   9.0369  111.129   8.9183 -6.629745 12.69651 
1 1 1    6  -28   24 o   88.544   6.4046   90.917   12.912  113.014   18.493   69.897   18.037   98.423   8.2728   76.737   10.531 21.68609 13.39150 
1 1 1    6  -28   25 o  116.525   6.5927  157.307   17.539  164.863   25.300  150.316   24.336  118.667   9.3762  113.257   9.4596 5.410286 13.31906 
1 1 1    6  -28   26 o   29.674   9.9730   9.6908   8.0126   5.9952   13.676   11.622   9.8872   31.285   12.540   32.589   11.078 -1.303822 16.73218 
1 1 1    6  -28   27 o  143.166   6.5403  237.694   21.409  218.337   30.140  257.406   30.415  136.242   9.7138  148.245   8.9920 -12.00319 13.23681 
1 1 1    6  -28   28 f   43.742   13.400   23.160   14.702   23.160   14.702   0.0000   0.0000   43.742   13.400  ?   ?  0.000000 13.39975 
1 1 1    6  -28   29 o  130.970   9.5186  203.083   28.384  203.083   28.384   0.0000   0.0000  130.970   9.5186  ?   ?  0.000000 9.518597 
1 1 1    6  -28   30 o   64.936   7.4784   49.927   10.929   41.655   15.152   58.899   15.780   57.890   11.818   69.731   10.171 -11.84098 15.59181 
1 1 1    6  -28   31 o   43.854   13.079   24.136   14.139   24.136   14.139   0.0000   0.0000   43.854   13.079  ?   ?  0.000000 13.07874 
1 1 1    6  -28   32 o  109.379   6.4835  140.432   16.184  147.281   22.599  133.220   23.188  110.858   8.9689  104.990   9.7457 5.868355 13.24458 
1 1 1    6  -28   33 o   39.610   11.431   19.852   10.954   0.0000   0.0000   19.852   10.954  ?   ?    39.610   11.431 0.000000 11.43089 
1 1 1    6  -28   34 o   37.855   9.9434   18.115   8.7387   13.435   12.957   22.020   11.836   34.565   12.599   41.336   11.868 -6.770969 17.30876 
1 1 1    6  -28   35 o   60.861   7.7381   44.959   10.552   24.717   15.289   63.374   14.583   43.170   13.733   71.722   9.0720 -28.55221 16.45885 
1 1 1    6  -28   36 o   52.109   8.1245   33.536   9.3889   19.901   12.863   49.084   13.736   38.932   12.617   62.238   9.9629 -23.30670 16.07644 
1 1 1    6  -28   37 o   54.560   7.8827   36.807   9.5738   26.795   14.534   44.481   12.724   43.937   13.296   59.018   9.7447 -15.08120 16.48468 
1 1 1    6  -28   38 o   60.882   10.600   48.645   14.257   48.645   14.257   0.0000   0.0000   60.882   10.600  ?   ?  0.000000 10.59980 
1 1 1    6  -28   39 o   31.955   12.020   12.236   11.961   12.236   11.961   0.0000   0.0000   31.955   12.020  ?   ?  0.000000 12.02020 
1 1 1    6  -27    0 o  297.613   8.5392  1020.64   58.200  1035.17   81.567  1005.58   83.067  298.978   11.925  294.563   12.329 4.414856 17.15204 
1 1 1    6  -27    1 o  186.384   6.8392  399.854   29.172  427.190   40.705  370.986   41.830  192.332   9.2593  179.049   10.234 13.28331 13.80077 
1 1 1    6  -27    2 f  190.876   6.8880  419.345   30.091  416.155   42.035  422.698   43.095  189.764   9.6948  191.226   9.8639 -1.462616 13.83059 
1 1 1    6  -27    3 o  245.364   7.6363  693.140   42.901  677.078   60.315  709.587   61.033  241.944   10.903  247.722   10.773 -5.777451 15.32719 
1 1 1    6  -27    4 o  285.613   8.2812  939.632   54.164  858.353   76.308  1022.17   76.895  272.165   12.262  297.284   11.304 -25.11890 16.67710 
1 1 1    6  -27    5 o  171.403   9.3589  339.504   36.635  339.504   36.635   0.0000   0.0000  171.403   9.3589  ?   ?  0.000000 9.358934 
1 1 1    6  -27    6 o   61.368   10.065   44.546   13.669   44.546   13.669   0.0000   0.0000   61.368   10.065  ?   ?  0.000000 10.06492 
1 1 1    6  -27    7 o  154.645   6.4130  275.281   22.686  272.984   32.259  277.530   31.909  153.655   9.2003  154.959   9.0215 -1.304153 12.88542 
1 1 1    6  -27    8 o  161.789   6.4816  301.300   23.991  264.715   34.140  336.994   33.721  151.186   9.9049  170.851   8.6377 -19.66451 13.14217 
1 1 1    6  -27    9 o   79.208   6.2094   72.531   11.185   87.144   16.927   61.205   14.902   86.561   8.6455   72.305   9.1983 14.25607 12.62350 
1 1 1    6  -27   10 o  211.437   9.9146  516.884   47.923   0.0000   0.0000  516.884   47.923  ?   ?   211.437   9.9146 0.000000 9.914602 
1 1 1    6  -27   11 o  235.869   10.443  643.710   56.330   0.0000   0.0000  643.710   56.330  ?   ?   235.869   10.443 0.000000 10.44348 
1 1 1    6  -27   12 o  128.085   6.0178  188.946   17.621  190.987   25.112  186.966   24.731  128.464   8.5763  127.104   8.5370 1.360062 12.10099 
1 1 1    6  -27   13 o  112.492   5.9161  145.826   15.203  157.212   21.728  134.904   21.280  116.540   8.1848  107.841   8.6809 8.698715 11.93098 
1 1 1    6  -27   14 o  111.341   5.9177  142.885   15.050  153.491   21.506  132.704   21.070  115.129   8.2021  106.940   8.6689 8.189407 11.93413 
1 1 1    6  -27   15 o  246.040   10.797  701.875   60.749  701.875   60.749   0.0000   0.0000  246.040   10.797  ?   ?  0.000000 10.79683 
1 1 1    6  -27   16 o  153.347   6.2721  270.907   22.002  288.229   31.369  254.133   30.869  157.821   8.7041  148.088   9.1374 9.732300 12.61952 
1 1 1    6  -27   17 o  227.442   7.2556  596.399   37.782  614.200   53.809  579.089   53.063  230.162   10.224  223.432   10.388 6.729828 14.57522 
1 1 1    6  -27   19 o  187.612   9.6011  408.283   41.156  408.283   41.156   0.0000   0.0000  187.612   9.6011  ?   ?  0.000000 9.601087 
1 1 1    6  -27   20 o  105.428   5.9134  128.280   14.235  122.199   20.090  134.410   20.172  102.489   8.6310  107.588   8.2414 -5.099228 11.93376 
1 1 1    6  -27   21 o   93.082   6.3028  100.209   13.370   86.976   18.143  115.936   19.779   86.199   9.3298   99.770   8.7360 -13.57153 12.78131 
1 1 1    6  -27   22 o  135.480   6.3132  211.858   19.554  199.544   27.164  225.100   28.170  130.978   9.1035  139.198   8.8739 -8.220108 12.71297 
1 1 1    6  -27   23 o  189.306   9.7948  416.982   42.362   0.0000   0.0000  416.982   42.362  ?   ?   189.306   9.7948 0.000000 9.794842 
1 1 1    6  -27   24 o  184.081   9.6324  394.564   40.507   0.0000   0.0000  394.564   40.507  ?   ?   184.081   9.6324 0.000000 9.632402 
1 1 1    6  -27   25 o  136.331   6.4407  214.879   20.072  209.019   28.175  220.918   28.603  133.850   9.2389  137.655   9.1153 -3.805496 12.97867 
1 1 1    6  -27   26 o  135.754   6.5334  213.234   20.273  233.330   29.570  195.412   27.847  141.395   9.1721  129.270   9.4625 12.12515 13.17826 
1 1 1    6  -27   27 o   67.876   10.605   55.145   15.963   55.145   15.963   0.0000   0.0000   67.876   10.605  ?   ?  0.000000 10.60531 
1 1 1    6  -27   28 o  133.110   6.6162  205.522   20.126  222.968   28.887  189.065   28.056  137.918   9.1890  126.780   9.7277 11.13859 13.38155 
1 1 1    6  -27   29 o   63.359   7.6671   47.348   10.910   40.336   15.311   54.582   15.550   57.282   12.042   67.365   10.404 -10.08286 15.91438 
1 1 1    6  -27   30 o  150.555   9.6181  268.032   33.022  268.032   33.022   0.0000   0.0000  150.555   9.6181  ?   ?  0.000000 9.618150 
1 1 1    6  -27   31 o   88.102   6.7149   90.904   13.460   88.908   18.742   93.030   19.343   86.161   9.6546   88.126   9.7366 -1.964607 13.71176 
1 1 1    6  -27   32 o   83.531   7.0113   82.168   13.302   85.383   19.216   79.209   18.433   83.958   10.192   80.836   10.172 3.122169 14.39939 
1 1 1    6  -27   33 o  121.442   6.4636  172.962   17.930  162.701   25.051  183.739   25.674  116.274   9.4802  123.825   9.1084 -7.550362 13.14677 
1 1 1    6  -27   34 o   30.540   11.561   9.0764   11.103   0.0000   0.0000   9.0764   11.103  ?   ?    30.540   11.561 0.000000 11.56058 
1 1 1    6  -27   35 o   63.998   7.0056   48.974   10.110   54.056   14.470   44.128   14.132   66.013   9.8639   59.073   10.835 6.940651 14.65222 
1 1 1    6  -27   36 o   16.469   7.5854  -4.5190   6.6190 -18.7237   10.619   4.5055   8.4644   16.866   8.2487   24.707   9.8781 -7.841759 12.86926 
1 1 1    6  -27   37 o   51.629   8.1669   32.970   9.3448   32.416   12.885   33.584   13.573   49.524   11.560   50.213   11.963 -0.6892853 16.63580 
1 1 1    6  -27   38 o   49.547   12.721   33.824   14.522   33.824   14.522   0.0000   0.0000   49.547   12.721  ?   ?  0.000000 12.72112 
1 1 1    6  -27   39 o   34.276   10.215   15.429   8.6274   23.652   12.593   8.1564   11.843   41.335   12.347   29.272   11.691 12.06282 17.00349 
1 1 1    6  -26    0 o  319.008   8.9017  1172.19   65.035  1206.10   91.263  1137.21   92.701  322.868   12.353  313.357   12.933 9.511047 17.88425 
1 1 1    6  -26    1 o  251.561   7.7234  728.254   44.487  633.278   62.186  827.813   63.669  233.961   11.631  267.804   10.391 -33.84268 15.59620 
1 1 1    6  -26    2 o  322.665   8.9297  1199.08   65.989  1102.52   92.653  1298.48   94.006  308.528   13.130  335.086   12.258 -26.55887 17.96271 
1 1 1    6  -26    3 o  435.435   11.083  2188.11  110.540  2275.23  156.020  2100.30  156.635  442.639   15.399  425.002   16.106 17.63632 22.28297 
1 1 1    6  -26    4 o  277.331   8.1235  885.267   51.591  868.040   72.667  902.774   73.257  274.025   11.594  279.491   11.458 -5.465485 16.30033 
1 1 1    6  -26    5 o  118.713   6.1882  162.285   16.783  169.861   23.635  154.580   23.835  121.211   8.5608  115.538   9.0715 5.673042 12.47315 
1 1 1    6  -26    6 o  315.286   12.452  1150.19   89.826  1150.19   89.826   0.0000   0.0000  315.286   12.452  ?   ?  0.000000 12.45241 
1 1 1    6  -26    7 o  413.229   15.108  1983.01  142.883  1983.01  142.883   0.0000   0.0000  413.229   15.108  ?   ?  0.000000 15.10850 
1 1 1    6  -26    8 o  248.656   7.6000  711.532   43.271  779.333   61.609  645.524   60.789  259.811   10.365  236.260   11.256 23.55118 15.30128 
1 1 1    6  -26    9 o  106.887   6.0518  131.632   14.768  157.026   21.726  109.821   20.135  116.549   8.1837   97.241   9.1397 19.30860 12.26810 
1 1 1    6  -26   10 o  220.393   7.1548  558.932   36.101  599.015   51.637  520.606   50.492  227.768   9.9131  212.226   10.410 15.54169 14.37491 
1 1 1    6  -26   11 o  239.865   7.4290  662.219   40.801  657.525   57.945  666.833   57.460  238.497   10.625  240.214   10.460 -1.716537 14.90946 
1 1 1    6  -26   12 o  153.948   8.8106  273.817   30.964   0.0000   0.0000  273.817   30.964  ?   ?   153.948   8.8106 0.000000 8.810634 
1 1 1    6  -26   13 o  123.326   8.4178  175.927   23.656   0.0000   0.0000  175.927   23.656  ?   ?   123.326   8.4178 0.000000 8.417784 
1 1 1    6  -26   14 o   74.479   8.5516   64.726   14.336   64.726   14.336   0.0000   0.0000   74.479   8.5516  ?   ?  0.000000 8.551573 
1 1 1    6  -26   15 o  279.425   8.0872  899.899   51.749  953.824   73.556  847.050   72.819  286.966   11.203  270.251   11.782 16.71503 16.25790 
1 1 1    6  -26   16 f  131.663   6.0426  199.665   18.190  195.320   25.948  203.863   25.506  129.870   8.7670  132.743   8.4251 -2.872757 12.15906 
1 1 1    6  -26   17 o  142.981   8.6232  236.584   28.133   0.0000   0.0000  236.584   28.133  ?   ?   142.981   8.6232 0.000000 8.623186 
1 1 1    6  -26   18 o  281.627   8.1497  915.078   52.561  920.050   74.634  910.186   74.033  281.458   11.592  279.952   11.561 1.505463 16.37131 
1 1 1    6  -26   19 o  180.250   9.4005  376.422   38.710  376.422   38.710   0.0000   0.0000  180.250   9.4005  ?   ?  0.000000 9.400481 
1 1 1    6  -26   21 o  294.979   8.4080  1005.47   56.799  1002.45   80.570  1008.45   80.084  293.311   12.008  294.234   11.897 -0.9221802 16.90366 
1 1 1    6  -26   22 f  178.975   9.3618  371.660   38.277   0.0000   0.0000  371.660   38.277  ?   ?   178.975   9.3618 0.000000 9.361799 
1 1 1    6  -26   23 o  130.968   6.2922  197.960   18.836  184.046   26.079  213.137   27.236  125.791   9.1051  135.473   8.8178 -9.681602 12.67499 
1 1 1    6  -26   24 o  174.634   9.4268  354.461   37.599   0.0000   0.0000  354.461   37.599  ?   ?   174.634   9.4268 0.000000 9.426753 
1 1 1    6  -26   25 o  310.959   12.524  1133.93   89.098   0.0000   0.0000  1133.93   89.098  ?   ?   310.959   12.524 0.000000 12.52432 
1 1 1    6  -26   26 o  134.446   6.3463  208.906   19.505  231.949   27.752  186.412   27.419  141.208   8.6139  126.315   9.5395 14.89334 12.85306 
1 1 1    6  -26   27 o  169.290   9.5536  334.401   36.926  334.401   36.926   0.0000   0.0000  169.290   9.5536  ?   ?  0.000000 9.553599 
1 1 1    6  -26   28 o  199.791   7.1072  462.395   32.500  428.542   46.150  495.702   45.776  191.107   10.575  205.938   9.7237 -14.83119 14.36614 
1 1 1    6  -26   29 o   43.507   9.4899   22.939   9.1980   22.624   12.693   23.288   13.348   43.159   12.257   43.802   12.612 -0.6433487 17.58684 
1 1 1    6  -26   30 o  100.658   9.4537  119.691   21.559   0.0000   0.0000  119.691   21.559  ?   ?   100.658   9.4537 0.000000 9.453677 
1 1 1    6  -26   31 o  109.395   9.7380  142.044   24.166  142.044   24.166   0.0000   0.0000  109.395   9.7380  ?   ?  0.000000 9.738042 
1 1 1    6  -26   32 o   28.431   9.8829   8.7348   7.8826   11.815   12.929   6.9128   9.9444   34.172   12.565   28.428   10.897 5.744053 16.63234 
1 1 1    6  -26   33 o   73.053   7.2924   63.114   12.049   57.958   17.568   67.695   16.558   68.399   11.619   74.754   9.9057 -6.355286 15.26857 
1 1 1    6  -26   34 o  142.196   6.4850  237.019   21.084  236.089   29.726  237.959   29.910  140.296   9.2949  140.839   9.3162 -0.5422668 13.16001 
1 1 1    6  -26   35 o   87.320   9.8024   93.147   19.284   0.0000   0.0000   93.147   19.284  ?   ?    87.320   9.8024 0.000000 9.802425 
1 1 1    6  -26   36 o   20.762   9.5614  -6.6961   10.510  -6.6961   10.510   0.0000   0.0000   20.762   9.5614  ?   ?  0.000000 9.561357 
1 1 1    6  -26   37 o   55.757   11.009   39.971   13.572   39.971   13.572   0.0000   0.0000   55.757   11.009  ?   ?  0.000000 11.00866 
1 1 1    6  -26   38 o   86.473   6.9295   89.855   13.622   95.927   19.480   84.045   19.055   87.347   9.9031   81.298   10.467 6.049629 14.40920 
1 1 1    6  -26   39 o   43.752   9.4141   24.655   9.1620   18.014   13.292   30.666   12.646   37.051   12.836   47.689   11.665 -10.63793 17.34488 
1 1 1    6  -26   40 o   60.469   10.730   48.224   14.329   48.224   14.329   0.0000   0.0000   60.469   10.730  ?   ?  0.000000 10.72956 
1 1 1    6  -26   41 o   39.369   12.626   21.776   12.903   21.776   12.903   0.0000   0.0000   39.369   12.626  ?   ?  0.000000 12.62580 
1 1 1    6  -26   42 o   31.872   11.948   12.902   11.796   12.902   11.796   0.0000   0.0000   31.872   11.948  ?   ?  0.000000 11.94791 
1 1 1    6  -25    0 o  215.226   10.324  534.704   50.787   0.0000   0.0000  534.704   50.787  ?   ?   215.226   10.324 0.000000 10.32351 
1 1 1    6  -25    1 o  153.310   6.4172  270.368   22.504  281.653   31.334  258.347   32.341  156.245   8.7833  149.536   9.4830 6.708755 12.92572 
1 1 1    6  -25    2 o  184.307   6.8045  390.678   28.701  421.714   40.153  358.257   41.039  191.240   9.1857  176.098   10.210 15.14160 13.73372 
1 1 1    6  -25    3 o  262.135   7.8680  790.464   47.228  788.864   66.387  792.105   67.200  261.405   11.103  261.924   11.218 -0.5180969 15.78369 
1 1 1    6  -25    4 o  137.307   6.3588  216.943   19.961  235.024   27.992  198.235   28.473  142.706   8.5962  130.904   9.5538 11.80235 12.85186 
1 1 1    6  -25    5 o   51.146   7.5081   30.694   8.5412   16.820   11.913   45.370   12.252   38.446   12.109   62.193   8.8425 -23.74737 14.99372 
1 1 1    6  -25    6 o  139.184   6.2364  222.876   19.848  219.247   28.134  226.471   28.005  137.771   8.9565  140.053   8.7664 -2.282562 12.53277 
1 1 1    6  -25    7 o  446.225   16.011  2311.53  163.522  2311.53  163.522   0.0000   0.0000  446.225   16.011  ?   ?  0.000000 16.01133 
1 1 1    6  -25    8 o  218.918   10.181  553.124   50.955  553.124   50.955   0.0000   0.0000  218.918   10.181  ?   ?  0.000000 10.18116 
1 1 1    6  -25    9 o  153.145   6.2545  269.769   21.912  272.145   31.318  267.490   30.669  153.541   8.9361  152.231   8.8259 1.309921 12.55986 
1 1 1    6  -25   10 o  354.370   9.4396  1446.63   76.616  1352.69  108.527  1539.97  108.178  341.664   13.885  364.835   12.955 -23.17126 18.99004 
1 1 1    6  -25   11 o  202.022   6.8417  469.438   31.640  475.903   44.963  463.097   44.530  203.057   9.6871  200.295   9.7272 2.762604 13.72802 
1 1 1    6  -25   12 o  103.338   5.8234  123.007   13.740  125.826   19.581  120.273   19.285  104.264   8.2595  101.915   8.3267 2.349472 11.72828 
1 1 1    6  -25   15 o  266.282   7.8544  816.508   47.894  848.647   68.018  784.904   67.449  270.888   10.976  260.423   11.325 10.46454 15.77098 
1 1 1    6  -25   17 o  201.784   6.8630  468.790   31.701  463.969   45.110  473.495   44.559  200.269   9.8558  202.360   9.6329 -2.091492 13.78148 
1 1 1    6  -25   18 o   94.942   5.8585  103.978   12.689  121.557   18.154   87.188   17.742  102.455   7.7878   86.480   9.0848 15.97478 11.96592 
1 1 1    6  -25   19 o   97.582   5.8140  109.831   12.947  119.204   18.655  101.120   17.983  101.392   8.0929   93.272   8.5038 8.119972 11.73927 
1 1 1    6  -25   20 o   99.891   5.8971  115.117   13.444  123.585   19.207  106.983   18.824  103.216   8.1844   95.915   8.6539 7.301216 11.91108 
1 1 1    6  -25   21 o   84.190   8.3108   82.547   15.831   82.547   15.831   0.0000   0.0000   84.190   8.3108  ?   ?  0.000000 8.310837 
1 1 1    6  -25   22 o   97.576   5.9485  109.922   13.243   83.649   18.806  135.763   18.651   84.454   9.9015  108.264   7.5625 -23.80939 12.45918 
1 1 1    6  -25   23 o  216.315   10.072  543.276   49.807   0.0000   0.0000  543.276   49.807  ?   ?   216.315   10.072 0.000000 10.07159 
1 1 1    6  -25   24 o  245.515   7.6359  696.131   42.925  609.499   60.487  784.023   60.925  228.589   11.580  259.801   10.250 -31.21199 15.46482 
1 1 1    6  -25   25 o  195.604   9.9079  444.926   44.283   0.0000   0.0000  444.926   44.283  ?   ?   195.604   9.9079 0.000000 9.907859 
1 1 1    6  -25   26 o  148.772   9.3139  257.602   31.606   0.0000   0.0000  257.602   31.606  ?   ?   148.772   9.3139 0.000000 9.313928 
1 1 1    6  -25   27 o  163.191   6.5245  307.661   24.359  288.790   34.272  326.928   34.630  157.394   9.5432  167.638   9.0446 -10.24387 13.14830 
1 1 1    6  -25   28 o   99.579   6.3469  114.849   14.413  104.741   20.487  124.756   20.282   94.432   9.5966  103.361   8.6385 -8.929214 12.91199 
1 1 1    6  -25   29 o  265.001   8.0349  815.135   48.756  845.418   69.235  785.343   68.671  268.265   11.283  258.349   11.625 9.915985 16.20011 
1 1 1    6  -25   30 o   62.888   7.3150   46.438   10.349   57.079   15.115   37.046   14.200   69.229   9.7974   55.099   11.609 14.13009 15.19071 
1 1 1    6  -25   31 o   33.495   10.564   13.098   9.0648   18.293   13.628   8.9749   12.140   39.695   12.995   31.884   12.084 7.810785 17.74529 
1 1 1    6  -25   32 o   82.662   10.460   82.010   19.379   82.010   19.379   0.0000   0.0000   82.662   10.460  ?   ?  0.000000 10.46016 
1 1 1    6  -25   33 o   21.677   9.6102  -2.7492   9.4897  -2.7492   9.4897   0.0000   0.0000   21.677   9.6102  ?   ?  0.000000 9.610242 
1 1 1    6  -25   34 o   25.481   9.8974   5.1984   8.2817   20.340   12.377  -7.0763   11.144   40.532   12.271   21.611   9.9129 18.92065 15.77445 
1 1 1    6  -25   35 o  102.777   6.6484  124.231   15.580  130.407   22.208  118.245   21.863  104.015   9.4156   98.821   9.7791 5.194038 13.57512 
1 1 1    6  -25   36 o   76.310   10.128   71.716   17.280   0.0000   0.0000   71.716   17.280  ?   ?    76.310   10.128 0.000000 10.12788 
1 1 1    6  -25   37 o   87.540   6.7232   90.998   13.389  101.641   19.622   81.726   18.315   91.002   9.5479   81.228   10.050 9.774124 13.86212 
1 1 1    6  -25   38 o   45.441   8.8243   25.833   8.8608   31.465   13.705   21.788   11.615   48.690   12.282   40.792   11.770 7.897346 17.01145 
1 1 1    6  -25   39 o   87.447   9.9991   96.498   19.685   0.0000   0.0000   96.498   19.685  ?   ?    87.447   9.9991 0.000000 9.999148 
1 1 1    6  -25   40 o   29.895   9.6883   11.193   7.5844   11.873   10.440   10.432   11.037   31.444   11.331   30.578   11.537 0.8659534 16.17071 
1 1 1    6  -25   41 o   32.805   10.162   14.025   8.4272   21.456   12.213   7.2711   11.643   39.477   12.234   28.541   11.524 10.93627 16.80762 
1 1 1    6  -25   42 o   50.665   12.463   36.340   14.374   36.340   14.374   0.0000   0.0000   50.665   12.463  ?   ?  0.000000 12.46336 
1 1 1    6  -25   43 o   38.204   12.640   21.227   12.880   21.227   12.880   0.0000   0.0000   38.204   12.640  ?   ?  0.000000 12.64009 
1 1 1    6  -24    0 o  142.755   9.1104  235.285   29.659   0.0000   0.0000  235.285   29.659  ?   ?   142.755   9.1104 0.000000 9.110437 
1 1 1    6  -24    1 o  282.348   11.747  920.127   75.868   0.0000   0.0000  920.127   75.868  ?   ?   282.348   11.747 0.000000 11.74696 
1 1 1    6  -24    2 o  136.332   6.3586  213.827   19.818  208.522   27.083  219.941   29.077  134.394   8.8397  137.995   9.2447 -3.601044 12.79083 
1 1 1    6  -24    3 o  470.556   11.720  2550.93  126.423  2436.33  178.291  2666.81  179.290  458.281   17.000  479.715   16.327 -21.43375 23.57069 
1 1 1    6  -24    4 o  144.274   6.3534  239.403   20.962  233.254   29.129  246.008   30.189  142.160   8.9841  146.001   9.0644 -3.840897 12.76231 
1 1 1    6  -24    5 o  143.276   6.2982  236.095   20.636  245.510   29.054  226.511   29.315  145.888   8.7273  140.059   9.1807 5.829010 12.66696 
1 1 1    6  -24    6 f  301.458   8.4742  1045.27   58.505  1042.58   82.814  1047.94   82.662  300.541   12.044  301.322   11.991 -0.7814941 16.99538 
1 1 1    6  -24    7 o  192.268   6.7496  424.977   29.704  456.201   42.307  394.622   41.714  198.958   9.3016  184.945   9.8746 14.01321 13.56563 
1 1 1    6  -24    8 o  272.863   7.9692  856.248   49.796  865.555   70.703  847.087   70.145  273.889   11.285  270.942   11.318 2.947906 15.98280 
1 1 1    6  -24    9 o   38.195   9.6256   17.437   8.4237   17.437   8.4237   0.0000   0.0000   38.195   9.6256  ?   ?  0.000000 9.625617 
1 1 1    6  -24   10 o  240.567   10.548  667.682   58.032  667.682   58.032   0.0000   0.0000  240.567   10.548  ?   ?  0.000000 10.54844 
1 1 1    6  -24   11 o  429.721   10.904  2128.89  107.331  1926.67  151.971  2330.15  151.608  407.326   16.308  448.522   14.765 -41.19620 21.99890 
1 1 1    6  -24   12 o  216.011   10.033  538.426   49.548  538.426   49.548   0.0000   0.0000  216.011   10.033  ?   ?  0.000000 10.03326 
1 1 1    6  -24   13 o   99.044   5.8076  113.008   13.128  119.639   18.722  106.592   18.414  101.687   8.0983   95.901   8.4627 5.785858 11.71324 
1 1 1    6  -24   14 f  299.849   11.932  1039.52   81.854   0.0000   0.0000  1039.52   81.854  ?   ?   299.849   11.932 0.000000 11.93185 
1 1 1    6  -24   15 o  391.622   14.402  1779.58  129.081   0.0000   0.0000  1779.58  129.081  ?   ?   391.622   14.402 0.000000 14.40249 
1 1 1    6  -24   16 o  124.741   5.9624  179.119   17.001  176.376   24.247  181.772   23.843  123.492   8.6190  125.411   8.3408 -1.918716 11.99403 
1 1 1    6  -24   17 f  148.178   6.1862  252.689   20.968  241.699   29.852  263.391   29.458  144.578   9.0522  151.019   8.5437 -6.441254 12.44732 
1 1 1    6  -24   18 o  275.622   8.0172  875.143   50.603  917.693   71.876  833.325   71.255  281.595   11.156  268.208   11.616 13.38651 16.10602 
1 1 1    6  -24   19 o  235.216   7.3593  637.226   39.634  671.817   56.329  603.310   55.777  240.992   10.219  228.251   10.689 12.74008 14.78833 
1 1 1    6  -24   20 o  208.181   6.9530  499.160   33.136  537.157   47.197  462.224   46.534  215.512   9.5770  199.762   10.195 15.74968 13.98787 
1 1 1    6  -24   21 o  110.989   5.9028  142.008   14.965  146.112   21.486  138.141   20.855  112.262   8.4100  109.142   8.3998 3.120804 11.88635 
1 1 1    6  -24   23 o  298.441   12.088  1036.99   82.527  1036.99   82.527   0.0000   0.0000  298.441   12.088  ?   ?  0.000000 12.08758 
1 1 1    6  -24   24 o   97.557   5.9506  109.895   13.245  109.955   18.780  109.836   18.683   97.213   8.5126   97.166   8.4722 0.4637146E-01 12.01009 
1 1 1    6  -24   25 o  120.443   6.1441  167.402   16.908  141.059   23.626  195.059   24.209  109.995   9.4615  129.718   8.1826 -19.72259 12.50898 
1 1 1    6  -24   26 o  252.243   11.069  741.390   63.853   0.0000   0.0000  741.390   63.853  ?   ?   252.243   11.069 0.000000 11.06927 
1 1 1    6  -24   27 o  113.223   9.2515  149.542   23.804   0.0000   0.0000  149.542   23.804  ?   ?   113.223   9.2515 0.000000 9.251482 
1 1 1    6  -24   28 o  252.083   7.7797  735.486   44.904  723.245   63.337  747.857   63.672  248.718   11.137  252.980   11.005 -4.262329 15.65697 
1 1 1    6  -24   29 o   79.352   6.8224   73.234   12.290   86.901   16.978   58.186   17.815   86.128   8.7188   69.642   11.564 16.48608 14.48258 
1 1 1    6  -24   30 o  110.649   6.6585  141.961   16.812  147.734   24.159  136.540   23.410  112.238   9.4777  107.849   9.5676 4.389221 13.46725 
1 1 1    6  -24   31 o   64.105   7.5742   48.308   10.916   58.371   15.161   37.475   15.731   70.047   9.7013   55.203   12.695 14.84379 15.97782 
1 1 1    6  -24   32 o   86.471   6.9945   87.298   13.747   83.201   19.844   91.078   19.062   83.419   10.617   87.634   9.6478 -4.215775 14.34585 
1 1 1    6  -24   33 o   88.566   10.108   93.753   20.156   93.753   20.156   0.0000   0.0000   88.566   10.108  ?   ?  0.000000 10.10842 
1 1 1    6  -24   34 o  133.017   9.4811  210.447   28.722  210.447   28.722   0.0000   0.0000  133.017   9.4811  ?   ?  0.000000 9.481097 
1 1 1    6  -24   35 o   74.135   6.9515   64.840   11.676   86.377   16.234   41.757   16.806   85.131   8.4289   57.255   13.090 27.87588 15.56926 
1 1 1    6  -24   36 o  105.586   9.5801  134.734   22.936  134.734   22.936   0.0000   0.0000  105.586   9.5801  ?   ?  0.000000 9.580050 
1 1 1    6  -24   37 o   66.894   10.686   55.862   15.835   0.0000   0.0000   55.862   15.835  ?   ?    66.894   10.686 0.000000 10.68551 
1 1 1    6  -24   38 o   49.177   12.242   31.680   13.747   0.0000   0.0000   31.680   13.747  ?   ?    49.177   12.242 0.000000 12.24224 
1 1 1    6  -24   39 o   24.628   9.5222   5.4268   7.6394   8.5093   11.191   2.7372   10.454   29.703   11.514   25.304   10.634 4.399012 15.67370 
1 1 1    6  -24   40 o   38.474   9.9106   19.201   8.7945   32.475   12.707   6.9978   12.184   49.442   11.438   29.107   11.776 20.33526 16.41692 
1 1 1    6  -24   41 o   39.616   9.2321   20.291   8.2285   12.330   11.086   30.055   12.278   31.998   11.656   47.188   11.465 -15.19068 16.34945 
1 1 1    6  -24   42 f   55.977   8.2591   39.362   10.281   38.951   13.153   40.008   16.482   53.945   11.009   52.778   13.553 1.167145 17.46076 
1 1 1    6  -24   43 o   18.603   8.7655  -8.1903   9.6768  -8.1903   9.6768   0.0000   0.0000   18.603   8.7655  ?   ?  0.000000 8.765547 
1 1 1    6  -24   44 f   24.369   11.175  -3.6979   14.148  -3.6979   14.148   0.0000   0.0000   24.369   11.175  ?   ?  0.000000 11.17472 
1 1 1    6  -23    0 o  246.381   7.6084  697.773   42.922  657.490   59.836  740.471   61.604  238.787   10.960  253.481   10.625 -14.69412 15.26478 
1 1 1    6  -23    1 o  413.220   10.604  1965.47  100.367  1950.63  141.181  1980.62  142.711  410.786   15.017  413.926   15.065 -3.139343 21.27122 
1 1 1    6  -23    2 o  448.298   16.120  2325.20  165.400   0.0000   0.0000  2325.20  165.400  ?   ?   448.298   16.120 0.000000 16.12045 
1 1 1    6  -23    3 f  423.309   15.388  2071.60  149.077   0.0000   0.0000  2071.60  149.077  ?   ?   423.309   15.388 0.000000 15.38782 
1 1 1    6  -23    4 o  304.020   8.5514  1062.64   59.539  1013.68   83.687  1112.82   84.725  296.438   12.342  310.684   11.918 -14.24643 17.15681 
1 1 1    6  -23    5 o  246.375   7.5450  697.633   42.564  752.300   60.216  643.046   60.173  255.567   10.299  236.146   11.147 19.42079 15.17634 
1 1 1    6  -23    6 o  209.492   6.9986  504.369   33.564  574.248   47.746  436.103   47.191  223.331   9.3464  194.428   10.628 28.90346 14.15324 
1 1 1    6  -23    7 o   86.356   6.0249   85.990   11.852  101.225   17.464   72.980   16.138   93.515   8.2300   79.179   9.0535 14.33562 12.23518 
1 1 1    6  -23    8 o  397.895   10.242  1822.08   93.342  1870.24  132.109  1774.07  131.904  402.344   14.346  391.769   14.713 10.57513 20.54943 
1 1 1    6  -23    9 o  143.767   6.0770  237.628   19.983  221.497   28.232  253.825   28.289  138.540   8.9371  148.404   8.3490 -9.864029 12.23018 
1 1 1    6  -23   10 o  341.146   13.023  1343.80  101.663  1343.80  101.663   0.0000   0.0000  341.146   13.023  ?   ?  0.000000 13.02331 
1 1 1    6  -23   11 o   98.778   8.2817  112.898   18.581  112.898   18.581   0.0000   0.0000   98.778   8.2817  ?   ?  0.000000 8.281687 
1 1 1    6  -23   12 o  231.857   10.346  619.938   54.855  619.938   54.855   0.0000   0.0000  231.857   10.346  ?   ?  0.000000 10.34638 
1 1 1    6  -23   13 o  164.619   6.3352  311.586   23.863  308.462   33.925  314.645   33.574  163.521   9.0855  165.179   8.8993 -1.657059 12.71787 
1 1 1    6  -23   14 o  196.561   9.5399  445.639   42.859   0.0000   0.0000  445.639   42.859  ?   ?   196.561   9.5399 0.000000 9.539936 
1 1 1    6  -23   15 f  145.201   8.6459  243.348   28.649   0.0000   0.0000  243.348   28.649  ?   ?   145.201   8.6459 0.000000 8.645913 
1 1 1    6  -23   16 o  246.271   10.619  700.329   59.811   0.0000   0.0000  700.329   59.811  ?   ?   246.271   10.619 0.000000 10.61914 
1 1 1    6  -23   17 o   52.841   6.1714   32.503   7.3352   37.141   10.245   27.625   10.507   56.243   8.1857   48.101   9.8603 8.141533 12.81526 
1 1 1    6  -23   18 f  442.611   11.148  2262.68  113.020  2449.93  160.215  2077.21  159.456  459.068   15.245  422.152   16.509 36.91611 22.47102 
1 1 1    6  -23   19 o  246.325   7.5284  698.530   42.462  726.856   60.317  670.699   59.787  250.760   10.516  240.793   10.859 9.966965 15.11625 
1 1 1    6  -23   20 o  247.411   7.5583  704.972   42.819  657.477   60.695  752.029   60.415  238.254   11.143  255.020   10.356 -16.76602 15.21233 
1 1 1    6  -23   21 o  420.823   10.759  2048.49  103.705  2077.57  146.927  2019.63  146.395  421.892   15.216  415.878   15.382 6.013367 21.63665 
1 1 1    6  -23   22 o   98.858   5.9090  112.732   13.330   92.554   18.952  132.488   18.753   89.056   9.4261  106.984   7.6978 -17.92813 12.16995 
1 1 1    6  -23   23 o  103.384   8.5132  124.109   19.998  124.109   19.998   0.0000   0.0000  103.384   8.5132  ?   ?  0.000000 8.513157 
1 1 1    6  -23   24 o  142.541   8.7686  235.454   28.514  235.454   28.514   0.0000   0.0000  142.541   8.7686  ?   ?  0.000000 8.768587 
1 1 1    6  -23   25 o  256.133   7.7435  757.273   45.415  769.508   64.345  745.127   64.109  257.306   10.933  253.144   11.074 4.161484 15.56194 
1 1 1    6  -23   26 o  214.470   7.1373  530.750   35.042  492.399   49.515  569.232   49.600  205.757   10.533  221.478   9.7932 -15.72060 14.38196 
1 1 1    6  -23   27 o  190.618   6.8988  419.368   30.097  389.648   42.362  449.659   42.767  182.993   10.138  196.791   9.5081 -13.79773 13.89889 
1 1 1    6  -23   28 o  309.921   12.500  1125.04   88.626   0.0000   0.0000  1125.04   88.626  ?   ?   309.921   12.500 0.000000 12.49974 
1 1 1    6  -23   29 o  220.434   7.3050  561.876   36.863  549.401   51.883  574.593   52.386  216.976   10.462  221.956   10.324 -4.980743 14.69778 
1 1 1    6  -23   30 o  203.241   7.0808  477.811   32.940  448.302   46.264  508.150   46.911  195.847   10.341  208.733   9.8313 -12.88585 14.26871 
1 1 1    6  -23   31 f  214.015   7.2694  530.669   35.613  575.890   50.729  486.722   50.009  221.914   9.9974  203.657   10.749 18.25688 14.67983 
1 1 1    6  -23   32 o   69.102   7.5911   56.045   11.828   33.200   17.177   76.640   16.310   51.857   14.087   80.608   8.9782 -28.75102 16.70481 
1 1 1    6  -23   33 o   62.773   7.5135   46.440   10.598   47.368   14.788   45.461   15.195   62.575   10.692   61.112   11.261 1.463486 15.52874 
1 1 1    6  -23   34 o   33.054   11.753   11.551   11.193   11.551   11.193   0.0000   0.0000   33.054   11.753  ?   ?  0.000000 11.75308 
1 1 1    6  -23   35 o  138.450   9.2498  227.743   29.189  227.743   29.189   0.0000   0.0000  138.450   9.2498  ?   ?  0.000000 9.249831 
1 1 1    6  -23   36 o   59.621   11.809   44.545   15.569   44.545   15.569   0.0000   0.0000   59.621   11.809  ?   ?  0.000000 11.80899 
1 1 1    6  -23   37 o   88.474   9.7350   95.194   19.419   0.0000   0.0000   95.194   19.419  ?   ?    88.474   9.7350 0.000000 9.735039 
1 1 1    6  -23   38 o   50.854   10.989   32.894   12.436   0.0000   0.0000   32.894   12.436  ?   ?    50.854   10.989 0.000000 10.98863 
1 1 1    6  -23   39 o   91.474   9.2994  102.738   19.230   0.0000   0.0000  102.738   19.230  ?   ?    91.474   9.2994 0.000000 9.299400 
1 1 1    6  -23   40 o   59.643   7.5807   43.331   10.131   53.709   15.122   34.880   13.646   64.871   10.529   51.344   11.836 13.52723 15.84190 
1 1 1    6  -23   41 o   22.595   9.2445   3.1754   7.6085  -7.8069   10.778   14.086   10.742   20.316   9.4682   33.507   11.543 -13.19096 14.92920 
1 1 1    6  -23   42 o   48.699   9.5105   30.614   10.236   30.881   13.602   30.265   15.545   47.224   12.406   46.014   13.712 1.210060 18.49086 
1 1 1    6  -23   43 o   80.318   10.617   84.781   19.070   84.781   19.070   0.0000   0.0000   80.318   10.617  ?   ?  0.000000 10.61665 
1 1 1    6  -23   44 o   58.161   12.518   48.327   16.195   48.327   16.195   0.0000   0.0000   58.161   12.518  ?   ?  0.000000 12.51771 
1 1 1    6  -23   45 o   49.912   13.380   37.981   15.620   37.981   15.620   0.0000   0.0000   49.912   13.380  ?   ?  0.000000 13.37953 
1 1 1    6  -22    0 o  192.613   6.7981  426.302   29.970  357.864   41.342  502.102   43.509  176.148   10.283  208.866   9.1087 -32.71863 13.73696 
1 1 1    6  -22    1 o  183.308   6.6760  386.107   28.007  370.157   38.762  403.528   40.511  179.247   9.4668  187.174   9.4721 -7.926514 13.39180 
1 1 1    6  -22    2 o  663.904   15.781  5084.10  240.188  5330.41  339.002  4835.81  340.356  677.509   21.855  644.802   23.063 32.70721 31.77323 
1 1 1    6  -22    3 o  748.605   25.123  6531.68  430.534   0.0000   0.0000  6531.68  430.534  ?   ?   748.605   25.123 0.000000 25.12298 
1 1 1    6  -22    4 f  308.724   12.224  1098.21   86.340   0.0000   0.0000  1098.21   86.340  ?   ?   308.724   12.224 0.000000 12.22363 
1 1 1    6  -22    5 o  263.861   7.8196  799.937   47.247  819.249   66.783  780.585   66.853  266.727   10.945  260.314   11.229 6.412964 15.68088 
1 1 1    6  -22    6 o  130.473   6.0714  195.728   18.110  216.904   25.910  175.502   25.322  137.196   8.2767  123.285   9.0221 13.91084 12.24346 
1 1 1    6  -22    7 o  191.143   6.6720  419.768   29.191  363.222   41.213  476.700   41.353  177.489   10.171  203.535   8.8841 -26.04593 13.50499 
1 1 1    6  -22    8 o  440.776   11.077  2235.51  111.841  2278.42  158.236  2192.68  158.099  444.161   15.565  435.651   15.857 8.509705 22.21927 
1 1 1    6  -22    9 o  493.223   12.123  2799.62  137.078  2787.25  193.969  2811.97  193.745  490.827   17.266  493.027   17.168 -2.199799 24.34851 
1 1 1    6  -22   10 o  223.855   10.141  577.249   51.904  577.249   51.904   0.0000   0.0000  223.855   10.141  ?   ?  0.000000 10.14066 
1 1 1    6  -22   11 o  367.129   13.703  1555.82  115.127  1555.82  115.127   0.0000   0.0000  367.129   13.703  ?   ?  0.000000 13.70320 
1 1 1    6  -22   12 o  587.825   20.132  4016.76  270.894  4016.76  270.894   0.0000   0.0000  587.825   20.132  ?   ?  0.000000 20.13234 
1 1 1    6  -22   13 o  509.474   17.748  3010.87  206.975   0.0000   0.0000  3010.87  206.975  ?   ?   509.474   17.748 0.000000 17.74842 
1 1 1    6  -22   14 o  255.838   7.6523  752.518   44.830  760.864   63.613  744.282   63.187  256.866   10.827  254.040   10.875 2.826141 15.34594 
1 1 1    6  -22   15 o  534.424   13.000  3295.59  159.268  3290.05  225.541  3301.09  224.938  531.849   18.527  532.776   18.445 -0.9264526 26.14300 
1 1 1    6  -22   16 o  137.608   6.0342  217.803   18.989  220.671   27.150  215.057   26.568  138.268   8.6083  136.499   8.5332 1.768768 12.12099 
1 1 1    6  -22   17 o  355.926   13.397  1466.16  109.120   0.0000   0.0000  1466.16  109.120  ?   ?   355.926   13.397 0.000000 13.39748 
1 1 1    6  -22   18 o   62.420   8.7091   45.686   12.124   0.0000   0.0000   45.686   12.124  ?   ?    62.420   8.7091 0.000000 8.709126 
1 1 1    6  -22   19 o   67.267   5.8821   52.356   8.9793   54.572   13.060   50.369   12.366   68.345   8.5198   65.636   8.4116 2.709587 11.97260 
1 1 1    6  -22   20 o  172.805   6.4678  343.592   25.577  324.588   36.337  362.252   36.008  167.575   9.4978  177.147   8.8951 -9.571915 13.01274 
1 1 1    6  -22   21 o  405.084   10.435  1895.22   96.821  1863.11  137.150  1927.12  136.702  400.032   14.982  406.982   14.676 -6.950165 20.97259 
1 1 1    6  -22   22 o  167.388   6.4114  322.565   24.557  299.058   34.751  346.013   34.707  160.740   9.4727  173.052   8.7773 -12.31177 12.91404 
1 1 1    6  -22   23 o  222.024   7.1622  567.872   36.407  542.298   51.638  593.148   51.337  216.349   10.442  226.404   9.9151 -10.05460 14.39982 
1 1 1    6  -22   24 o  104.303   8.5034  126.291   20.156  126.291   20.156   0.0000   0.0000  104.303   8.5034  ?   ?  0.000000 8.503449 
1 1 1    6  -22   25 o  188.461   9.5725  411.631   41.221  411.631   41.221   0.0000   0.0000  188.461   9.5725  ?   ?  0.000000 9.572520 
1 1 1    6  -22   26 o  172.736   6.5314  343.970   25.817  352.313   36.597  335.705   36.425  174.339   9.1895  170.130   9.3757 4.209366 13.12823 
1 1 1    6  -22   27 o  118.904   6.2220  163.177   16.901  163.286   23.706  163.064   24.102  118.541   8.7860  118.431   8.9435 0.1100540 12.53715 
1 1 1    6  -22   28 o  179.363   6.7172  371.227   27.571  349.309   39.054  393.005   38.928  173.306   9.8709  184.013   9.2579 -10.70776 13.53310 
1 1 1    6  -22   29 o  303.123   12.333  1075.68   85.522   0.0000   0.0000  1075.68   85.522  ?   ?   303.123   12.333 0.000000 12.33304 
1 1 1    6  -22   30 o   61.336   7.2410   44.040   9.9854   40.334   13.116   49.151   15.401   58.061   10.227   64.093   10.870 -6.031651 14.92505 
1 1 1    6  -22   31 o  293.313   8.4591  998.208   56.820  909.243   79.911  1089.18   80.808  277.891   12.576  304.798   11.586 -26.90683 17.09977 
1 1 1    6  -22   32 o  229.648   7.4389  611.376   39.111  607.138   55.226  615.641   55.397  227.530   10.617  229.142   10.574 -1.611786 14.98454 
1 1 1    6  -22   33 o  134.663   6.4786  210.240   19.941  188.656   27.862  232.909   28.553  126.654   9.6691  141.069   8.8741 -14.41522 13.12406 
1 1 1    6  -22   34 o   49.701   12.814   30.633   14.693   30.633   14.693   0.0000   0.0000   49.701   12.814  ?   ?  0.000000 12.81398 
1 1 1    6  -22   35 o  129.242   9.4796  198.005   27.891  198.005   27.891   0.0000   0.0000  129.242   9.4796  ?   ?  0.000000 9.479579 
1 1 1    6  -22   37 o   19.254   8.1552   0.5159   6.2261 -14.7139   10.649   8.4261   7.6745   18.226   8.7556   27.845   9.7469 -9.618824 13.10202 
1 1 1    6  -22   38 o  121.243   6.5690  172.982   18.190  175.637   25.637  170.290   25.813  120.597   9.3460  118.588   9.5764 2.008713 13.38115 
1 1 1    6  -22   39 o   46.620   12.071   28.235   13.001   0.0000   0.0000   28.235   13.001  ?   ?    46.620   12.071 0.000000 12.07101 
1 1 1    6  -22   40 o   48.031   13.524   31.154   15.519   0.0000   0.0000   31.154   15.519  ?   ?    48.031   13.524 0.000000 13.52389 
1 1 1    6  -22   41 o   79.849   7.2986   77.075   13.212   93.529   17.884   57.303   19.604   86.809   9.1231   64.734   13.642 22.07500 16.41104 
1 1 1    6  -22   42 o   68.857   7.5521   58.044   11.726   64.758   16.728   51.558   16.442   70.689   10.653   62.001   12.002 8.688183 16.04751 
1 1 1    6  -22   43 o   43.694   10.238   25.225   10.075   31.391   13.680   17.916   14.894   47.543   12.418   36.968   13.503 10.57515 18.34528 
1 1 1    6  -22   44 o   82.041   7.7672   83.580   14.434   81.372   20.463   85.767   20.363   77.149   11.957   79.720   11.472 -2.571449 16.57062 
1 1 1    6  -22   45 o   32.791   13.218   12.794   15.289   12.794   15.289   0.0000   0.0000   32.791   13.218  ?   ?  0.000000 13.21844 
1 1 1    6  -22   46 o   47.844   14.389   36.672   17.060   36.672   17.060   0.0000   0.0000   47.844   14.389  ?   ?  0.000000 14.38924 
1 1 1    6  -21    0 o  190.234   6.7816  415.743   29.527  384.612   40.718  450.271   42.882  182.734   9.7554  197.782   9.4854 -15.04797 13.60664 
1 1 1    6  -21    1 o  250.061   7.6337  718.266   43.709  724.077   61.019  712.143   62.641  250.821   10.636  248.705   11.014 2.116516 15.31153 
1 1 1    6  -21    2 o  257.959   7.7551  764.336   45.808  717.988   63.943  813.202   65.657  249.716   11.198  265.829   10.796 -16.11322 15.55528 
1 1 1    6  -21    3 o  234.232   7.3679  630.165   39.514  674.176   55.600  585.252   56.166  242.076   10.041  225.438   10.900 16.63783 14.82005 
1 1 1    6  -21    4 o  167.648   9.1176  323.626   34.909   0.0000   0.0000  323.626   34.909  ?   ?   167.648   9.1176 0.000000 9.117555 
1 1 1    6  -21    5 o  735.097   24.574  6273.38  413.534   0.0000   0.0000  6273.38  413.534  ?   ?   735.097   24.574 0.000000 24.57417 
1 1 1    6  -21    6 o  136.220   6.0225  213.258   18.760  200.227   26.409  226.534   26.656  131.776   8.7923  140.241   8.3286 -8.464813 12.11079 
1 1 1    6  -21    7 o  212.439   6.9650  518.354   33.874  510.317   47.833  526.440   47.978  210.559   9.9376  213.878   9.8115 -3.318680 13.96502 
1 1 1    6  -21    8 o   42.811   6.7422   21.538   6.3983   30.608   9.1295   12.784   8.9698   51.019   8.0741   33.544   10.499 17.47548 13.24462 
1 1 1    6  -21    9 o  185.653   9.3431  396.817   39.637  396.817   39.637   0.0000   0.0000  185.653   9.3431  ?   ?  0.000000 9.343122 
1 1 1    6  -21   10 o  551.352   13.314  3498.58  168.280  3406.59  238.100  3590.39  237.869  542.546   19.174  557.150   18.650 -14.60388 26.74796 
1 1 1    6  -21   11 o  714.776   16.799  5896.42  275.258  5762.84  389.428  6029.80  389.120  703.663   24.177  720.049   23.605 -16.38617 33.78986 
1 1 1    6  -21   13 o  115.639   8.2704  154.353   21.780  154.353   21.780   0.0000   0.0000  115.639   8.2704  ?   ?  0.000000 8.270350 
1 1 1    6  -21   14 o  370.043   9.6938  1575.13   82.162  1509.12  116.331  1640.83  116.058  361.488   14.065  377.074   13.448 -15.58560 19.45906 
1 1 1    6  -21   15 o   65.257   5.8805   49.263   8.7028   64.307   12.700   35.946   11.949   74.452   7.5452   55.092   9.8215 19.36036 12.38515 
1 1 1    6  -21   16 o  127.761   5.9545  187.743   17.392  216.744   24.775  159.566   24.421  137.129   7.9148  117.457   9.1413 19.67165 12.09164 
1 1 1    6  -21   17 o   64.898   6.0065   48.758   8.8349   40.747   12.591   56.527   12.400   58.749   9.6863   69.696   7.9000 -10.94715 12.49932 
1 1 1    6  -21   18 o  309.534   12.154  1106.94   86.077   0.0000   0.0000  1106.94   86.077  ?   ?   309.534   12.154 0.000000 12.15419 
1 1 1    6  -21   19 o  239.971   10.487  664.762   57.553   0.0000   0.0000  664.762   57.553  ?   ?   239.971   10.487 0.000000 10.48731 
1 1 1    6  -21   20 o  207.210   6.9227  493.909   32.838  492.740   46.635  495.059   46.247  206.584   9.8759  207.086   9.7692 -0.5026398 13.89143 
1 1 1    6  -21   21 o  232.413   7.2962  621.605   38.826  669.959   55.202  574.267   54.618  240.878   10.019  222.858   10.722 18.01932 14.67447 
1 1 1    6  -21   22 o  320.093   8.8092  1180.92   64.580  1209.15   91.536  1152.95   91.127  323.035   12.384  315.359   12.630 7.676544 17.68850 
1 1 1    6  -21   23 o  192.542   6.7436  426.787   29.720  476.714   42.229  377.789   41.834  203.155   9.0904  180.626   10.144 22.52960 13.62098 
1 1 1    6  -21   24 o  261.181   7.8008  786.242   46.654  783.169   66.138  789.285   65.821  259.931   11.125  260.971   11.027 -1.040314 15.66392 
1 1 1    6  -21   25 o  174.661   9.3116  353.227   37.149  353.227   37.149   0.0000   0.0000  174.661   9.3116  ?   ?  0.000000 9.311585 
1 1 1    6  -21   26 o  110.348   8.5256  141.335   21.400  141.335   21.400   0.0000   0.0000  110.348   8.5256  ?   ?  0.000000 8.525605 
1 1 1    6  -21   27 o  231.756   7.3538  619.620   39.020  625.890   55.229  613.372   55.137  232.186   10.403  229.822   10.493 2.363617 14.77552 
1 1 1    6  -21   28 o  163.605   6.4991  308.694   24.327  337.351   34.755  281.166   34.062  170.594   8.9178  155.556   9.5986 15.03761 13.10197 
1 1 1    6  -21   29 o  122.186   6.3556  172.401   17.741  170.928   24.760  173.955   25.433  121.217   8.9739  122.258   9.1407 -1.040894 12.80949 
1 1 1    6  -21   30 o  196.260   9.8633  448.219   44.234   0.0000   0.0000  448.219   44.234  ?   ?   196.260   9.8633 0.000000 9.863339 
1 1 1    6  -21   31 o  169.860   9.6048  336.238   37.248   0.0000   0.0000  336.238   37.248  ?   ?   169.860   9.6048 0.000000 9.604812 
1 1 1    6  -21   32 o   73.668   6.9657   63.241   11.624   56.060   15.929   71.420   17.000   68.586   10.462   77.758   9.7508 -9.171753 14.30133 
1 1 1    6  -21   33 o  103.043   9.6773  124.929   22.592  124.929   22.592   0.0000   0.0000  103.043   9.6773  ?   ?  0.000000 9.677336 
1 1 1    6  -21   34 o   58.888   8.4185   41.164   11.042   58.307   16.184   26.235   15.103   69.750   10.442   46.345   13.437 23.40435 17.01714 
1 1 1    6  -21   35 o   37.142   10.449   16.757   9.2684   39.278   13.677  -2.3697   12.604   56.727   10.913   25.569   11.215 31.15785 15.64879 
1 1 1    6  -21   36 o   98.266   9.6578  115.218   21.475  115.218   21.475   0.0000   0.0000   98.266   9.6578  ?   ?  0.000000 9.657823 
1 1 1    6  -21   37 o   62.504   11.477   48.468   15.840   48.468   15.840   0.0000   0.0000   62.504   11.477  ?   ?  0.000000 11.47715 
1 1 1    6  -21   38 o  125.639   6.5169  185.205   18.706  147.627   26.291  223.735   26.621  110.072   10.548  137.033   8.5164 -26.96072 13.55673 
1 1 1    6  -21   39 o   81.636   6.9639   79.074   12.908   66.044   17.105   96.310   19.673   72.977   10.529   88.737   9.8358 -15.75984 14.40822 
1 1 1    6  -21   40 o   46.638   13.436   28.872   15.147   0.0000   0.0000   28.872   15.147  ?   ?    46.638   13.436 0.000000 13.43648 
1 1 1    6  -21   42 o   73.263   7.3097   65.137   12.113   65.068   17.234   65.205   17.029   70.911   10.954   71.107   10.784 -0.1965027 15.37203 
1 1 1    6  -21   43 o   35.413   10.664   16.477   9.3666   6.5351   12.748   28.143   13.808   28.995   11.926   45.005   12.786 -16.00912 17.48430 
1 1 1    6  -21   44 o   24.540   10.140   3.9459   9.2739   3.9888   13.566   3.9083   12.707   27.944   11.944   27.282   11.607 0.6624508 16.65455 
1 1 1    6  -21   45 o   66.068   8.7643   55.882   12.947   62.641   19.023   50.050   17.671   66.147   13.009   58.486   13.460 7.661030 18.71864 
1 1 1    6  -21   46 o   32.419   13.200   12.366   15.421   12.366   15.421   0.0000   0.0000   32.419   13.200  ?   ?  0.000000 13.19981 
1 1 1    6  -20    0 o  117.300   8.2193  158.661   21.962  158.661   21.962   0.0000   0.0000  117.300   8.2193  ?   ?  0.000000 8.219333 
1 1 1    6  -20    1 o  578.629   13.826  3849.37  183.405  3504.91  258.344  4199.37  260.416  550.761   20.497  603.288   18.853 -52.52679 27.84895 
1 1 1    6  -20    2 o  166.444   6.4117  318.215   24.419  320.040   34.049  316.282   35.039  166.756   8.9396  165.747   9.2584 1.009506 12.86992 
1 1 1    6  -20    3 f  801.544   18.632  7402.39  342.360  7250.39  483.533  7555.20  484.809  790.684   26.715  807.319   26.230 -16.63538 37.43924 
1 1 1    6  -20    4 o  606.081   14.493  4223.54  201.363  4559.96  284.429  3885.50  285.112  628.616   19.762  579.857   21.486 48.75903 29.19182 
1 1 1    6  -20    5 o  822.994   27.244  7857.13  513.301   0.0000   0.0000  7857.13  513.301  ?   ?   822.994   27.244 0.000000 27.24425 
1 1 1    6  -20    6 o  609.024   20.644  4283.42  287.802   0.0000   0.0000  4283.42  287.802  ?   ?   609.024   20.644 0.000000 20.64376 
1 1 1    6  -20    7 f  359.381   9.4797  1483.47   78.031  1506.14  110.240  1460.71  110.467  361.757   13.316  356.225   13.552 5.531647 18.99903 
1 1 1    6  -20    8 o  398.686   14.500  1830.43  132.302  1830.43  132.302   0.0000   0.0000  398.686   14.500  ?   ?  0.000000 14.49973 
1 1 1    6  -20    9 o  618.551   14.704  4401.44  208.501  4377.08  294.937  4425.78  294.793  615.346   20.938  618.795   20.811 -3.448730 29.52133 
1 1 1    6  -20   10 o  381.049   9.8818  1668.32   86.248  1711.61  122.084  1625.18  121.864  385.522   13.836  375.605   14.178 9.917511 19.81068 
1 1 1    6  -20   11 o  409.285   14.788  1930.63  138.525   0.0000   0.0000  1930.63  138.525  ?   ?   409.285   14.788 0.000000 14.78822 
1 1 1    6  -20   12 o  383.799   9.9315  1693.01   87.308  1784.82  123.661  1601.76  123.284  393.595   13.726  372.733   14.456 20.86197 19.93414 
1 1 1    6  -20   13 o  565.317   13.601  3678.57  176.266  3576.95  249.437  3779.93  249.120  555.863   19.605  571.596   19.038 -15.73212 27.32805 
1 1 1    6  -20   14 o  196.770   9.5768  445.863   43.070  445.863   43.070   0.0000   0.0000  196.770   9.5768  ?   ?  0.000000 9.576755 
1 1 1    6  -20   15 o  327.164   12.626  1234.08   94.521  1234.08   94.521   0.0000   0.0000  327.164   12.626  ?   ?  0.000000 12.62635 
1 1 1    6  -20   16 o  207.622   6.8865  495.358   32.732  498.993   46.456  491.775   46.126  208.118   9.7643  206.604   9.7665 1.514252 13.81038 
1 1 1    6  -20   17 o  343.023   9.1831  1353.51   72.147  1401.15  102.278  1306.32  101.788  348.429   12.827  336.342   13.227 12.08701 18.42482 
1 1 1    6  -20   18 o  158.641   6.2666  289.342   22.745  295.046   32.343  283.760   31.994  159.962   8.8544  156.855   8.9344 3.107483 12.57872 
1 1 1    6  -20   19 o  253.571   10.787  741.860   62.559   0.0000   0.0000  741.860   62.559  ?   ?   253.571   10.787 0.000000 10.78664 
1 1 1    6  -20   20 o  117.350   8.2774  159.120   22.125   0.0000   0.0000  159.120   22.125  ?   ?   117.350   8.2774 0.000000 8.277354 
1 1 1    6  -20   21 o   97.190   5.8112  108.840   12.888   98.044   18.097  119.951   18.360   91.906   8.6927  101.832   7.9271 -9.925827 11.76439 
1 1 1    6  -20   22 o  194.981   6.7473  437.378   30.114  422.069   42.645  452.606   42.531  191.146   9.7644  198.013   9.3962 -6.866684 13.55109 
1 1 1    6  -20   23 o  362.830   9.6032  1518.41   79.806  1559.53  113.082  1477.60  112.644  366.613   13.478  356.735   13.800 9.877502 19.28988 
1 1 1    6  -20   24 o  156.893   6.3049  283.366   22.631  283.608   32.117  283.128   31.894  156.615   8.9831  156.490   8.9274 0.1246490 12.66465 
1 1 1    6  -20   25 f  211.259   7.0060  514.032   33.883  547.503   48.139  481.171   47.700  217.570   9.6759  203.825   10.241 13.74525 14.08918 
1 1 1    6  -20   26 o  219.155   7.1440  553.479   35.843  559.991   50.782  547.014   50.599  219.857   10.103  217.270   10.187 2.587082 14.34714 
1 1 1    6  -20   27 o  293.429   11.934  1001.55   80.107  1001.55   80.107   0.0000   0.0000  293.429   11.934  ?   ?  0.000000 11.93372 
1 1 1    6  -20   28 o  278.229   8.1211  893.985   51.743  862.173   73.198  925.759   73.154  272.114   11.762  282.143   11.333 -10.02893 16.33350 
1 1 1    6  -20   29 o  252.931   7.7090  738.715   44.647  719.782   63.120  757.671   63.160  248.687   11.100  255.257   10.818 -6.569595 15.49960 
1 1 1    6  -20   30 o  196.388   6.9316  445.169   31.158  419.933   43.624  471.448   44.517  190.002   10.051  201.457   9.6674 -11.45447 13.94579 
1 1 1    6  -20   31 f  264.849   11.354  819.281   68.779   0.0000   0.0000  819.281   68.779  ?   ?   264.849   11.354 0.000000 11.35447 
1 1 1    6  -20   33 o  130.198   6.4064  196.106   19.063  193.587   26.520  198.799   27.420  128.771   9.0412  130.452   9.2284 -1.680862 12.91923 
1 1 1    6  -20   34 o   72.824   7.4032   62.067   12.188   45.939   17.630   76.829   16.867   61.207   12.969   80.671   9.2901 -19.46457 15.95269 
1 1 1    6  -20   35 o   64.567   10.012   50.004   14.340   0.0000   0.0000   50.004   14.340  ?   ?    64.567   10.012 0.000000 10.01203 
1 1 1    6  -20   36 o   78.135   7.1377   71.600   12.644   78.879   18.133   64.712   17.639   81.218   9.9466   73.163   10.845 8.055168 14.71542 
1 1 1    6  -20   37 o  122.649   6.4465  175.525   18.062  154.406   25.040  198.431   26.078  113.739   9.6956  129.445   8.8410 -15.70612 13.12130 
1 1 1    6  -20   38 o   71.140   9.7787   61.412   15.526   61.412   15.526   0.0000   0.0000   71.140   9.7787  ?   ?  0.000000 9.778658 
1 1 1    6  -20   39 o  106.498   6.7470  133.607   16.388  137.864   22.535  128.829   23.874  106.924   9.2856  102.776   10.270 4.147552 13.84549 
1 1 1    6  -20   40 o   47.404   9.4784   28.013   9.9400   30.445   13.274   24.907   14.999   48.526   12.000   43.801   13.555 4.724911 18.10380 
1 1 1    6  -20   41 o   62.491   12.404   51.031   17.142   0.0000   0.0000   51.031   17.142  ?   ?    62.491   12.404 0.000000 12.40387 
1 1 1    6  -20   42 o   62.625   11.307   50.904   15.636   0.0000   0.0000   50.904   15.636  ?   ?    62.625   11.307 0.000000 11.30712 
1 1 1    6  -20   43 o   26.272   10.164   6.5995   8.7074   4.2922   11.762   9.3975   12.952   27.093   11.326   31.009   12.277 -3.915098 16.70365 
1 1 1    6  -20   44 o   50.238   9.2633   32.330   10.275   32.762   13.728   31.779   15.494   48.779   12.285   47.250   13.583 1.528843 18.31471 
1 1 1    6  -20   45 o   30.715   10.535   11.973   8.9461   4.4436   14.825   16.285   11.219   28.864   12.414   34.887   11.801 -6.022800 17.12812 
1 1 1    6  -20   46 o   32.107   11.312   13.634   10.349   32.077   15.143  -2.5291   14.176   46.198   13.472   24.995   11.356 21.20276 17.61931 
1 1 1    6  -20   47 o   32.241   13.072   12.397   15.048   12.397   15.048   0.0000   0.0000   32.241   13.072  ?   ?  0.000000 13.07168 
1 1 1    6  -19    0 o  329.648   12.611  1249.92   95.125  1249.92   95.125   0.0000   0.0000  329.648   12.611  ?   ?  0.000000 12.61098 
1 1 1    6  -19    1 o  744.851   24.719  6413.63  421.503  6413.63  421.503   0.0000   0.0000  744.851   24.719  ?   ?  0.000000 24.71917 
1 1 1    6  -19    2 o  765.321   25.348  6772.07  444.099  6772.07  444.099   0.0000   0.0000  765.321   25.348  ?   ?  0.000000 25.34755 
1 1 1    6  -19    3 o  795.820   18.549  7288.48  338.404  7633.67  477.899  6941.33  479.256  812.564   25.688  774.441   27.036 38.12329 37.29367 
1 1 1    6  -19    4 o  682.375   16.042  5353.08  250.940  5225.61  354.396  5481.25  355.372  672.762   23.013  689.144   22.525 -16.38141 32.20159 
1 1 1    6  -19    5 o  873.858   20.182  8794.11  404.291  8685.94  571.384  8902.56  572.126  865.894   28.825  876.739   28.504 -10.84460 40.53810 
1 1 1    6  -19    6 o  516.968   12.580  3069.03  149.091  3064.03  210.601  3074.05  211.094  515.760   17.839  516.601   17.851 -0.8416748 25.23690 
1 1 1    6  -19    8 o  720.885   23.996  6005.79  396.003   0.0000   0.0000  6005.79  396.003  ?   ?   720.885   23.996 0.000000 23.99599 
1 1 1    6  -19    9 o  378.553   9.8241  1645.73   85.183  1765.04  120.531  1526.68  120.403  391.723   13.442  364.177   14.451 27.54599 19.73603 
1 1 1    6  -19   10 o  459.165   16.181  2428.32  170.054   0.0000   0.0000  2428.32  170.054  ?   ?   459.165   16.181 0.000000 16.18075 
1 1 1    6  -19   11 o  318.429   8.7062  1164.41   63.494  1147.88   89.893  1180.86   89.697  315.851   12.439  320.383   12.235 -4.531677 17.44794 
1 1 1    6  -19   12 o  530.182   12.852  3230.56  156.204  3155.79  221.030  3305.17  220.783  522.949   18.466  535.282   18.018 -12.33313 25.79996 
1 1 1    6  -19   13 o  416.095   10.563  1989.76  100.678  1902.76  142.499  2076.47  142.263  406.294   15.327  424.562   14.639 -18.26822 21.19436 
1 1 1    6  -19   14 o  501.136   12.272  2887.25  140.985  2657.53  199.497  3116.46  199.270  479.590   18.178  519.710   16.747 -40.11981 24.71696 
1 1 1    6  -19   15 o  395.816   14.455  1806.57  130.944  1806.57  130.944   0.0000   0.0000  395.816   14.455  ?   ?  0.000000 14.45514 
1 1 1    6  -19   16 o  136.695   8.5126  215.395   26.543  215.395   26.543   0.0000   0.0000  136.695   8.5126  ?   ?  0.000000 8.512591 
1 1 1    6  -19   17 o  162.149   6.2906  302.158   23.339  299.584   33.130  304.695   32.884  161.235   8.9989  162.622   8.8541 -1.387543 12.62442 
1 1 1    6  -19   18 o  247.506   7.5111  704.069   42.568  701.091   60.376  707.012   60.027  246.638   10.704  247.693   10.596 -1.054642 15.06144 
1 1 1    6  -19   19 o  382.101   9.9281  1680.50   86.891  1689.91  123.080  1671.16  122.686  382.370   14.065  380.232   14.099 2.138245 19.91539 
1 1 1    6  -19   20 o  426.405   15.354  2106.28  149.843   0.0000   0.0000  2106.28  149.843  ?   ?   426.405   15.354 0.000000 15.35408 
1 1 1    6  -19   21 o  472.479   16.716  2593.69  180.777   0.0000   0.0000  2593.69  180.777  ?   ?   472.479   16.716 0.000000 16.71650 
1 1 1    6  -19   22 o  272.800   7.9549  856.409   49.696  910.667   70.472  802.737   70.090  280.823   10.968  263.506   11.631 17.31693 15.98701 
1 1 1    6  -19   23 o  156.278   6.2663  280.984   22.404  247.239   31.660  314.831   31.708  146.206   9.4974  165.204   8.3999 -18.99826 12.67909 
1 1 1    6  -19   24 o  324.030   8.8828  1210.07   65.921  1204.83   93.361  1215.27   93.092  322.426   12.656  323.848   12.563 -1.422211 17.83235 
1 1 1    6  -19   25 o  172.592   6.4868  342.892   25.620  353.442   36.341  332.468   36.123  174.876   9.0963  169.557   9.3293 5.319199 13.02994 
1 1 1    6  -19   26 o  219.492   7.1380  554.934   35.869  573.425   50.824  536.583   50.629  222.605   9.9848  215.257   10.290 7.348328 14.33780 
1 1 1    6  -19   27 f  235.646   7.3878  640.065   39.860  631.623   56.344  648.523   56.398  233.406   10.557  236.547   10.426 -3.141144 14.83776 
1 1 1    6  -19   28 o   81.786   8.5339   78.013   15.765   78.013   15.765   0.0000   0.0000   81.786   8.5339  ?   ?  0.000000 8.533920 
1 1 1    6  -19   29 o  327.040   9.0038  1237.02   67.439  1258.78   95.451  1215.34   95.295  328.457   12.701  322.638   12.910 5.819550 18.11018 
1 1 1    6  -19   30 o  182.074   6.7156  382.382   27.983  430.709   39.817  335.220   39.334  192.775   9.0350  169.758   10.154 23.01637 13.59155 
1 1 1    6  -19   31 o  175.880   6.6892  357.012   26.921  315.947   37.546  400.468   38.623  164.734   9.9890  185.766   9.0970 -21.03241 13.51058 
1 1 1    6  -19   32 o  211.114   10.181  519.277   49.129   0.0000   0.0000  519.277   49.129  ?   ?   211.114   10.181 0.000000 10.18140 
1 1 1    6  -19   33 o  102.564   9.3657  123.164   21.778   0.0000   0.0000  123.164   21.778  ?   ?   102.564   9.3657 0.000000 9.365687 
1 1 1    6  -19   34 o  209.941   10.324  515.988   49.536   0.0000   0.0000  515.988   49.536  ?   ?   209.941   10.324 0.000000 10.32424 
1 1 1    6  -19   35 o   72.254   7.1062   61.045   11.618   65.542   17.418   57.439   15.595   74.059   10.558   69.366   10.104 4.693253 14.61351 
1 1 1    6  -19   36 o   99.836   6.4775  115.962   14.745   93.774   20.460  139.936   21.268   88.706   10.250  109.137   8.5694 -20.43156 13.36020 
1 1 1    6  -19   37 o   57.943   8.1152   40.010   10.484   30.186   15.110   49.130   14.559   49.096   13.159   63.651   10.332 -14.55418 16.73009 
1 1 1    6  -19   38 o  181.750   6.9982  386.492   29.104  358.658   40.482  416.267   41.870  173.071   10.249  186.822   9.8108 -13.75095 14.18798 
1 1 1    6  -19   39 o   28.183   11.391   5.0924   11.388   5.0924   11.388   0.0000   0.0000   28.183   11.391  ?   ?  0.000000 11.39128 
1 1 1    6  -19   40 o   38.203   10.643   18.354   9.6658   17.169   13.094   19.774   14.329   37.685   12.749   39.998   13.335 -2.313129 18.44862 
1 1 1    6  -19   41 o   14.304   6.8543  -8.6593   6.4356 -32.9839   10.029   8.3706   8.3912   13.336   6.7426   28.008   10.150 -14.67145 12.18517 
1 1 1    6  -19   42 o   56.605   13.030   42.898   16.558   0.0000   0.0000   42.898   16.558  ?   ?    56.605   13.030 0.000000 13.02994 
1 1 1    6  -19   43 o   19.968   9.4128 -10.1834   11.182   0.0000   0.0000 -10.1834   11.182  ?   ?    19.968   9.4128 0.000000 9.412769 
1 1 1    6  -19   44 o   24.005   9.9446   3.3443   8.9501   32.283   12.458 -27.5236   12.867   49.168   11.291   17.227   8.5474 31.94073 14.16158 
1 1 1    6  -19   45 o   22.799   9.5992   2.3470   8.5420  -0.8761   11.846   5.8387   12.329   24.198   10.732   28.127   11.664 -3.929348 15.84981 
1 1 1    6  -19   46 o   35.972   11.292   17.771   10.369   22.277   15.406   14.039   14.019   39.208   13.803   33.524   12.916 5.683334 18.90378 
1 1 1    6  -19   47 o   36.775   11.230   19.021   10.337  -0.4530   15.270   35.494   14.045   26.474   11.930   49.362   12.423 -22.88812 17.22321 
1 1 1    6  -19   48 o   30.496   12.614   9.7107   14.371   9.7107   14.371   0.0000   0.0000   30.496   12.614  ?   ?  0.000000 12.61446 
1 1 1    6  -18    0 o  641.947   15.219  4734.77  223.970  4692.71  315.324  4777.58  318.177  637.964   21.592  643.714   21.592 -5.749512 30.53549 
1 1 1    6  -18    1 o  137.939   8.4538  219.067   26.604  219.067   26.604   0.0000   0.0000  137.939   8.4538  ?   ?  0.000000 8.453751 
1 1 1    6  -18    2 o  640.729   21.501  4731.98  315.373  4731.98  315.373   0.0000   0.0000  640.729   21.501  ?   ?  0.000000 21.50136 
1 1 1    6  -18    3 o  469.183   16.435  2532.80  176.497  2532.80  176.497   0.0000   0.0000  469.183   16.435  ?   ?  0.000000 16.43488 
1 1 1    6  -18    4 f  473.643   11.662  2574.74  126.623  2331.09  178.494  2821.57  179.656  449.994   17.335  495.306   15.843 -45.31113 23.48409 
1 1 1    6  -18    5 f  446.086   11.151  2283.61  114.033  2326.32  160.878  2240.48  161.659  449.713   15.629  441.289   16.007 8.424438 22.37110 
1 1 1    6  -18    6 o  1132.51   36.900 14909.82  956.735 14909.82  956.735   0.0000   0.0000  1132.51   36.900  ?   ?  0.000000 36.90028 
1 1 1    6  -18    7 o  517.213   12.574  3071.04  149.087  3063.73  210.644  3078.39  211.039  515.884   17.838  517.119   17.829 -1.235168 25.22043 
1 1 1    6  -18    8 o  974.644   31.885 11012.58  711.454   0.0000   0.0000 11012.58  711.454  ?   ?   974.644   31.885 0.000000 31.88499 
1 1 1    6  -18    9 o  341.560   12.930  1341.51  101.058   0.0000   0.0000  1341.51  101.058  ?   ?   341.560   12.930 0.000000 12.92970 
1 1 1    6  -18   10 o  143.037   6.0475  235.026   19.785  236.302   27.988  233.750   27.973  143.268   8.5608  142.487   8.6038 0.7816925 12.13725 
1 1 1    6  -18   11 o  119.716   5.8621  164.735   16.039  144.899   22.712  184.468   22.653  112.028   8.9173  126.572   7.8457 -14.54397 11.87746 
1 1 1    6  -18   12 o  340.466   9.1030  1331.03   70.986  1340.70  100.494  1321.39  100.283  341.402   12.863  338.924   12.931 2.477386 18.23926 
1 1 1    6  -18   13 o  729.351   17.055  6122.27  285.157  6031.25  403.393  6213.18  403.152  721.970   24.408  732.895   24.028 -10.92542 34.25049 
1 1 1    6  -18   14 o  1198.01   27.461 16645.28  754.180 16084.50  1066.69 17205.79  1066.45  1169.50   39.845  1210.65   38.475 -41.15173 55.38883 
1 1 1    6  -18   15 o  361.847   9.5130  1504.24   78.843  1431.10  111.603  1577.12  111.399  352.477   13.839  370.134   13.150 -17.65689 19.08978 
1 1 1    6  -18   16 o  419.368   15.102  2027.80  144.949  2027.80  144.949   0.0000   0.0000  419.368   15.102  ?   ?  0.000000 15.10189 
1 1 1    6  -18   17 o  229.427   10.220  605.992   53.616  605.992   53.616   0.0000   0.0000  229.427   10.220  ?   ?  0.000000 10.21977 
1 1 1    6  -18   18 o  179.571   6.5021  370.508   26.722  377.017   37.914  364.083   37.668  180.928   9.1709  177.780   9.2746 3.148239 13.04321 
1 1 1    6  -18   19 o  193.869   6.6788  431.904   29.639  430.223   42.061  433.561   41.772  193.239   9.5242  193.999   9.4207 -0.7606659 13.39623 
1 1 1    6  -18   20 o  294.194   8.3065  995.204   55.965  982.020   79.306  1008.28   78.987  291.754   11.882  295.668   11.676 -3.914429 16.65914 
1 1 1    6  -18   21 o  392.434   10.145  1773.47   91.190  1702.69  129.082  1843.98  128.844  383.535   14.708  399.309   14.097 -15.77386 20.37335 
1 1 1    6  -18   22 o  294.932   11.812  1004.71   79.702   0.0000   0.0000  1004.71   79.702  ?   ?   294.932   11.812 0.000000 11.81211 
1 1 1    6  -18   23 o  506.580   12.446  2963.83  144.541  3020.13  204.587  2907.72  204.238  509.186   17.553  499.464   17.866 9.721436 25.04620 
1 1 1    6  -18   24 o  284.594   8.1616  932.481   53.193  924.427   75.342  940.485   75.110  282.716   11.650  285.195   11.512 -2.478943 16.37815 
1 1 1    6  -18   25 o   20.754   7.6257   3.9177   4.7606   13.824   6.8170  -5.5122   6.6511   34.007   8.7076   16.350   7.5567 17.65735 11.52932 
1 1 1    6  -18   26 o  142.536   6.1363  233.904   20.004  241.892   28.269  225.892   28.311  144.656   8.5629  139.727   8.8844 4.929382 12.33915 
1 1 1    6  -18   27 o  177.348   6.5550  362.195   26.604  374.327   37.707  350.169   37.542  179.902   9.1733  173.936   9.4506 5.965897 13.17057 
1 1 1    6  -18   28 o  175.929   6.5367  356.561   26.317  365.029   37.342  348.205   37.095  177.574   9.2046  173.392   9.3672 4.182068 13.13274 
1 1 1    6  -18   29 o  197.310   9.7171  451.297   43.818  451.297   43.818   0.0000   0.0000  197.310   9.7171  ?   ?  0.000000 9.717113 
1 1 1    6  -18   30 o   92.200   8.9756   99.155   18.731   99.155   18.731   0.0000   0.0000   92.200   8.9756  ?   ?  0.000000 8.975595 
1 1 1    6  -18   31 o  204.244   9.9725  484.611   46.552  484.611   46.552   0.0000   0.0000  204.244   9.9725  ?   ?  0.000000 9.972483 
1 1 1    6  -18   32 o  203.446   7.0213  477.921   32.698  474.964   45.763  481.005   46.735  202.085   9.9084  203.325   10.058 -1.239609 14.11869 
1 1 1    6  -18   33 f  170.080   9.5990  336.960   37.275   0.0000   0.0000  336.960   37.275  ?   ?   170.080   9.5990 0.000000 9.599018 
1 1 1    6  -18   34 o  239.391   10.906  670.585   59.693   0.0000   0.0000  670.585   59.693  ?   ?   239.391   10.906 0.000000 10.90576 
1 1 1    6  -18   35 o  172.030   6.6721  342.591   26.263  326.631   36.456  359.812   37.868  167.104   9.5564  175.449   9.4498 -8.345627 13.43964 
1 1 1    6  -18   36 o  126.415   6.4568  185.393   18.650  188.860   26.829  182.152   25.943  126.792   9.2949  124.555   9.1494 2.236336 13.04249 
1 1 1    6  -18   37 o   75.051   7.5603   66.237   12.830   64.850   17.441   67.874   18.942   73.349   10.686   74.828   11.402 -1.479073 15.62706 
1 1 1    6  -18   38 o   96.711   6.9363  109.563   15.276  107.639   20.787  111.822   22.525   94.896   9.6912   96.469   10.347 -1.573006 14.17643 
1 1 1    6  -18   39 o  179.188   7.0116  376.255   28.747  331.900   40.020  423.537   41.319  165.979   10.573  188.355   9.6008 -22.37672 14.28136 
1 1 1    6  -18   40 o   65.632   11.305   53.788   16.395   53.788   16.395   0.0000   0.0000   65.632   11.305  ?   ?  0.000000 11.30505 
1 1 1    6  -18   41 o   23.795   9.7926   2.8473   8.6017  -2.4036   11.665   9.1059   12.735   24.056   10.660   31.566   12.270 -7.509624 16.25388 
1 1 1    6  -18   42 o   55.142   8.2363   37.218   10.093   33.493   13.088   42.683   15.853   50.838   11.500   57.034   12.473 -6.196350 16.96567 
1 1 1    6  -18   43 o   53.791   13.112   39.215   16.020   0.0000   0.0000   39.215   16.020  ?   ?    53.791   13.112 0.000000 13.11185 
1 1 1    6  -18   44 o   38.895   13.275   20.111   14.201   0.0000   0.0000   20.111   14.201  ?   ?    38.895   13.275 0.000000 13.27522 
1 1 1    6  -18   45 o   64.391   8.8547   52.153   12.725   67.778   18.424   37.902   17.596   71.397   11.658   51.135   14.401 20.26194 18.52859 
1 1 1    6  -18   46 o   51.236   10.164   34.720   11.516   39.973   16.908   30.174   15.728   52.171   13.891   45.300   13.857 6.870674 19.62043 
1 1 1    6  -18   47 o   18.811   8.7019  -5.0944   8.8478 -20.9973   13.428   7.1077   11.762   18.840   9.2272   27.992   11.478 -9.152147 14.72714 
1 1 1    6  -18   48 o   38.281   11.349   20.783   10.671   33.304   15.651   9.9052   14.588   46.544   13.730   30.812   12.724 15.73114 18.71943 
1 1 1    6  -17    0 o   91.234   5.8578   95.829   12.187   87.247   16.631  105.782   17.910   86.807   8.4647   95.684   8.2451 -8.877190 11.81662 
1 1 1    6  -17    1 o  804.189   18.545  7434.09  341.882  6876.77  482.194  7997.45  484.805  771.700   27.300  832.677   25.427 -60.97711 37.30717 
1 1 1    6  -17    2 o  904.627   20.955  9413.74  434.563 10046.39  613.585  8777.03  615.551  932.633   28.733  871.147   30.872 61.48602 42.17408 
1 1 1    6  -17    3 o  1210.91   39.331 17034.32  1090.37 17034.32  1090.37   0.0000   0.0000  1210.91   39.331  ?   ?  0.000000 39.33131 
1 1 1    6  -17    4 o  426.531   15.210  2091.84  148.481  2091.84  148.481   0.0000   0.0000  426.531   15.210  ?   ?  0.000000 15.20960 
1 1 1    6  -17    5 o  736.932   24.405  6261.57  411.719  6261.57  411.719   0.0000   0.0000  736.932   24.405  ?   ?  0.000000 24.40472 
1 1 1    6  -17    6 o  927.766   21.335  9902.97  453.772  9984.28  641.349  9821.46  642.111  929.370   30.143  921.678   30.432 7.691650 42.83312 
1 1 1    6  -17    7 o  578.776   13.840  3845.79  183.628  3832.52  259.435  3859.11  259.943  576.979   19.643  578.982   19.613 -2.003784 27.75796 
1 1 1    6  -17    8 o  597.234   20.213  4107.46  276.339   0.0000   0.0000  4107.46  276.339  ?   ?   597.234   20.213 0.000000 20.21271 
1 1 1    6  -17    9 o  300.921   11.877  1040.86   81.773   0.0000   0.0000  1040.86   81.773  ?   ?   300.921   11.877 0.000000 11.87719 
1 1 1    6  -17   10 o  642.987   21.572  4764.78  317.517   0.0000   0.0000  4764.78  317.517  ?   ?   642.987   21.572 0.000000 21.57151 
1 1 1    6  -17   11 o  321.410   8.7418  1185.87   64.351  1276.36   91.050  1095.55   90.962  333.249   11.938  308.638   12.885 24.61142 17.56464 
1 1 1    6  -17   12 o  686.449   16.108  5416.05  253.488  5760.65  358.579  5071.80  358.393  706.742   22.160  662.815   23.625 43.92755 32.39084 
1 1 1    6  -17   13 o  688.191   16.156  5444.86  254.877  5454.14  360.560  5435.59  360.342  687.364   22.914  686.187   22.940 1.176575 32.42327 
1 1 1    6  -17   14 o  199.740   6.7540  458.082   30.882  433.137   43.728  482.903   43.619  194.023   9.8636  204.933   9.3089 -10.91003 13.56267 
1 1 1    6  -17   15 o  245.101   7.4282  689.757   41.689  718.610   59.149  661.275   58.768  249.985   10.344  239.758   10.719 10.22737 14.89619 
1 1 1    6  -17   16 o  226.923   7.1541  591.312   37.170  549.112   52.588  633.442   52.545  218.426   10.533  234.697   9.7876 -16.27054 14.37871 
1 1 1    6  -17   17 o  266.966   11.091  820.224   67.732  820.224   67.732   0.0000   0.0000  266.966   11.091  ?   ?  0.000000 11.09133 
1 1 1    6  -17   18 o  355.794   13.361  1458.72  108.781  1458.72  108.781   0.0000   0.0000  355.794   13.361  ?   ?  0.000000 13.36062 
1 1 1    6  -17   19 o  615.941   14.675  4372.46  207.207  4369.90  293.204  4375.01  292.866  613.708   20.871  614.080   20.834 -0.3719482 29.48995 
1 1 1    6  -17   20 o  175.813   6.4673  355.216   26.022  342.307   36.908  367.975   36.693  172.335   9.3774  178.737   8.9840 -6.401688 12.98640 
1 1 1    6  -17   21 o  595.360   14.271  4090.88  194.773  4062.85  275.608  4118.85  275.293  590.880   20.377  595.015   20.212 -4.134705 28.70081 
1 1 1    6  -17   22 o  405.972   10.412  1898.26   96.825  1771.16  137.008  2025.07  136.854  391.036   15.313  418.444   14.288 -27.40771 20.94362 
1 1 1    6  -17   23 o  354.709   13.384  1455.48  108.635   0.0000   0.0000  1455.48  108.635  ?   ?   354.709   13.384 0.000000 13.38378 
1 1 1    6  -17   24 o  243.139   10.569  682.605   58.769   0.0000   0.0000  682.605   58.769  ?   ?   243.139   10.569 0.000000 10.56904 
1 1 1    6  -17   25 o  113.492   5.9238  148.321   15.359  152.393   21.780  144.293   21.661  114.789   8.3336  111.656   8.5271 3.133087 11.92309 
1 1 1    6  -17   26 o  275.338   8.0210  873.118   50.574  856.015   71.545  890.200   71.501  271.941   11.502  277.382   11.268 -5.440338 16.10174 
1 1 1    6  -17   27 o  110.938   5.9239  141.815   15.011  136.937   21.248  146.676   21.209  108.685   8.5981  112.551   8.2779 -3.865898 11.93529 
1 1 1    6  -17   28 o  193.619   6.7596  431.770   29.957  430.595   42.305  432.951   42.427  192.887   9.5974  193.415   9.5987 -0.5279236 13.57371 
1 1 1    6  -17   29 o  284.029   8.2028  930.938   53.354  923.349   75.420  938.541   75.489  281.893   11.696  284.235   11.610 -2.341644 16.47994 
1 1 1    6  -17   30 o  201.432   9.8157  470.508   45.190  470.508   45.190   0.0000   0.0000  201.432   9.8157  ?   ?  0.000000 9.815735 
1 1 1    6  -17   31 o  157.434   9.1637  287.556   32.930  287.556   32.930   0.0000   0.0000  157.434   9.1637  ?   ?  0.000000 9.163659 
1 1 1    6  -17   32 o  118.604   8.6577  163.486   23.378   0.0000   0.0000  163.486   23.378  ?   ?   118.604   8.6577 0.000000 8.657714 
1 1 1    6  -17   33 o   88.855   6.3164   91.421   12.782   75.864   18.020  107.175   18.134   80.234   10.015   95.911   8.3300 -15.67730 13.02631 
1 1 1    6  -17   34 o   31.328   11.789   8.5675   11.508   0.0000   0.0000   8.5675   11.508  ?   ?    31.328   11.789 0.000000 11.78910 
1 1 1    6  -17   35 o   21.388   9.6527  -5.1267   10.043   0.0000   0.0000  -5.1267   10.043  ?   ?    21.388   9.6527 0.000000 9.652659 
1 1 1    6  -17   36 o  108.277   6.6056  136.068   16.318  124.998   21.773  150.254   24.649  103.124   9.3103  113.051   9.6016 -9.927383 13.37429 
1 1 1    6  -17   37 o  149.684   6.5010  260.018   22.254  222.296   30.518  302.860   32.523  137.305   9.7590  160.740   8.8604 -23.43529 13.18123 
1 1 1    6  -17   38 o   76.586   7.2295   68.910   12.542   79.013   17.775   58.892   17.700   81.298   9.7307   69.433   11.524 11.86441 15.08283 
1 1 1    6  -17   39 o  177.765   7.0051  369.620   28.491  387.038   39.698  351.119   40.914  180.316   9.6387  171.146   10.478 9.169220 14.23722 
1 1 1    6  -17   40 o  148.738   6.7726  259.509   23.032  236.590   31.890  284.500   33.300  140.133   9.9926  154.095   9.4725 -13.96280 13.76883 
1 1 1    6  -17   41 o   30.749   11.850   8.6676   11.804   8.6676   11.804   0.0000   0.0000   30.749   11.850  ?   ?  0.000000 11.85049 
1 1 1    6  -17   42 o   52.057   9.1635   33.568   10.536   29.740   14.320   38.087   15.558   47.576   12.836   53.887   12.788 -6.310959 18.11869 
1 1 1    6  -17   43 o   30.170   10.369   10.728   8.6674   27.456   11.610 -10.3315   13.027   45.944   11.140   22.068   10.326 23.87551 15.18921 
1 1 1    6  -17   44 o   65.640   12.203   57.159   17.687   0.0000   0.0000   57.159   17.687  ?   ?    65.640   12.203 0.000000 12.20307 
1 1 1    6  -17   45 o   62.229   11.343   51.095   15.586   0.0000   0.0000   51.095   15.586  ?   ?    62.229   11.343 0.000000 11.34311 
1 1 1    6  -17   46 o   58.000   9.2241   42.999   11.854   46.759   17.116   39.532   16.434   57.554   13.247   52.542   13.555 5.012226 18.95298 
1 1 1    6  -17   47 o   58.922   9.1284   44.889   11.932   22.024   17.187   66.160   16.577   39.044   14.464   70.438   10.594 -31.39400 17.92866 
1 1 1    6  -17   48 o   15.849   7.6664 -11.6870   8.5088   1.7999   12.877 -22.1403   11.336   25.787   11.323   16.429   8.1286 9.357395 13.93839 
1 1 1    6  -16    0 o  515.499   12.506  3049.52  147.787  2794.47  207.530  3311.94  210.507  492.796   18.403  536.676   17.132 -43.88034 25.14291 
1 1 1    6  -16    1 o  763.014   17.694  6688.50  309.507  6317.24  436.393  7064.28  439.036  740.147   25.759  782.958   24.490 -42.81097 35.54279 
1 1 1    6  -16    2 o  891.224   20.595  9132.11  420.775  9403.04  594.040  8859.29  596.096  902.593   28.746  875.868   29.731 26.72516 41.35538 
1 1 1    6  -16    3 o  1164.82   26.628 15631.29  711.035 16228.70  1004.68 15031.79  1006.44  1183.50   37.076  1138.46   38.619 45.04236 53.53546 
1 1 1    6  -16    4 o  832.235   27.322  7989.91  520.564  7989.91  520.564   0.0000   0.0000  832.235   27.322  ?   ?  0.000000 27.32235 
1 1 1    6  -16    5 o  628.966   21.111  4554.10  303.968  4554.10  303.968   0.0000   0.0000  628.966   21.111  ?   ?  0.000000 21.11141 
1 1 1    6  -16    6 o  348.401   9.2562  1393.17   73.863  1440.24  104.081  1345.41  104.839  354.028   12.846  342.119   13.393 11.90881 18.55777 
1 1 1    6  -16    7 o  571.432   19.447  3757.63  254.383   0.0000   0.0000  3757.63  254.383  ?   ?   571.432   19.447 0.000000 19.44723 
1 1 1    6  -16    8 f  245.871   7.4353  693.844   41.860  706.072   59.023  681.469   59.378  247.873   10.410  243.493   10.663 4.380432 14.90231 
1 1 1    6  -16    9 o  489.835   11.995  2753.33  134.698  2728.31  190.388  2778.41  190.595  487.025   17.079  491.495   16.941 -4.470490 24.05604 
1 1 1    6  -16   10 o  543.425   18.592  3398.37  231.268   0.0000   0.0000  3398.37  231.268  ?   ?   543.425   18.592 0.000000 18.59163 
1 1 1    6  -16   11 f  229.794   10.168  606.983   53.432   0.0000   0.0000  606.983   53.432  ?   ?   229.794   10.168 0.000000 10.16815 
1 1 1    6  -16   12 o  473.949   11.674  2577.91  126.842  2594.80  179.392  2561.03  179.373  474.923   16.502  471.807   16.610 3.115875 23.41400 
1 1 1    6  -16   13 o  598.926   14.257  4119.78  195.755  3951.41  276.866  4288.08  276.813  585.565   20.657  610.158   19.816 -24.59283 28.62541 
1 1 1    6  -16   14 o  519.853   12.619  3102.88  150.380  3074.09  212.755  3131.62  212.583  516.675   17.990  521.518   17.807 -4.842468 25.31270 
1 1 1    6  -16   15 o  375.150   9.7482  1616.05   83.765  1646.62  118.588  1585.60  118.334  378.359   13.695  371.250   13.929 7.109192 19.53356 
1 1 1    6  -16   16 o  623.499   14.785  4468.81  211.327  4515.71  299.007  4422.00  298.715  625.527   20.881  618.954   21.083 6.572693 29.67324 
1 1 1    6  -16   17 o  353.203   9.3445  1432.83   75.596  1422.71  107.013  1442.92  106.804  351.587   13.301  354.092   13.180 -2.504456 18.72548 
1 1 1    6  -16   18 o   91.107   5.7414   95.575   11.930   92.861   17.093   98.154   16.660   89.557   8.4247   92.143   7.9649 -2.585754 11.59376 
1 1 1    6  -16   19 o  515.644   17.874  3072.00  210.963  3072.00  210.963   0.0000   0.0000  515.644   17.874  ?   ?  0.000000 17.87367 
1 1 1    6  -16   20 o   98.362   8.1622  111.843   18.239  111.843   18.239   0.0000   0.0000   98.362   8.1622  ?   ?  0.000000 8.162221 
1 1 1    6  -16   21 o  134.004   6.0243  206.461   18.459  198.592   26.188  214.231   26.023  131.191   8.7579  136.318   8.3677 -5.126984 12.11275 
1 1 1    6  -16   22 o  373.299   9.7628  1603.53   83.475  1642.58  118.180  1564.64  117.925  377.115   13.693  367.983   14.005 9.132446 19.58628 
1 1 1    6  -16   23 o  499.306   12.271  2874.32  140.462  2922.04  198.790  2826.74  198.495  501.705   17.310  493.349   17.579 8.356293 24.67096 
1 1 1    6  -16   24 o  119.539   8.4008  165.106   22.875   0.0000   0.0000  165.106   22.875  ?   ?   119.539   8.4008 0.000000 8.400844 
1 1 1    6  -16   25 o  121.639   8.4395  171.008   23.388   0.0000   0.0000  171.008   23.388  ?   ?   121.639   8.4395 0.000000 8.439546 
1 1 1    6  -16   26 f  358.645   9.5227  1482.83   78.224  1559.44  110.721  1406.50  110.531  366.842   13.187  348.162   13.876 18.68097 19.14311 
1 1 1    6  -16   27 o  283.638   8.1655  926.787   53.038  903.392   74.990  950.203   75.025  279.284   11.739  286.513   11.446 -7.228790 16.39525 
1 1 1    6  -16   28 o  153.056   6.2641  269.725   21.933  265.963   31.031  273.481   31.003  151.626   8.9675  153.782   8.8315 -2.156250 12.58622 
1 1 1    6  -16   29 o   34.195   9.9646   13.767   8.2870   13.767   8.2870   0.0000   0.0000   34.195   9.9646  ?   ?  0.000000 9.964621 
1 1 1    6  -16   30 o  160.380   6.4005  296.392   23.485  298.795   33.340  294.025   33.087  160.602   9.0927  159.310   9.0976 1.292023 12.86253 
1 1 1    6  -16   31 o  181.211   9.5158  380.811   39.392  380.811   39.392   0.0000   0.0000  181.211   9.5158  ?   ?  0.000000 9.515755 
1 1 1    6  -16   32 o   29.423   10.166   9.0852   8.3357   9.0852   8.3357   0.0000   0.0000   29.423   10.166  ?   ?  0.000000 10.16645 
1 1 1    6  -16   33 o  244.779   7.6019  692.232   42.606  738.197   60.201  646.107   60.307  251.911   10.447  235.383   11.208 16.52711 15.32225 
1 1 1    6  -16   34 o  224.264   10.541  586.552   54.040   0.0000   0.0000  586.552   54.040  ?   ?   224.264   10.541 0.000000 10.54085 
1 1 1    6  -16   35 o   43.061   12.378   22.271   12.868   0.0000   0.0000   22.271   12.868  ?   ?    43.061   12.378 0.000000 12.37842 
1 1 1    6  -16   36 o  137.389   9.7427  221.207   30.486   0.0000   0.0000  221.207   30.486  ?   ?   137.389   9.7427 0.000000 9.742726 
1 1 1    6  -16   37 f   57.223   8.1007   38.804   10.330   44.991   13.039   28.379   16.927   61.335   9.5874   48.209   14.294 13.12547 17.21117 
1 1 1    6  -16   38 o  224.538   7.4699  587.549   38.397  569.646   53.475  606.602   55.167  219.222   10.673  226.240   10.667 -7.017960 15.08939 
1 1 1    6  -16   39 o   38.112   10.923   17.795   10.035   5.5745   13.624   32.285   14.836   30.628   12.431   50.684   12.775 -20.05608 17.82467 
1 1 1    6  -16   40 o  172.138   6.9479  347.126   27.361  378.539   38.131  313.785   39.284  178.222   9.3658  161.293   10.685 16.92943 14.20839 
1 1 1    6  -16   41 o   33.484   10.127   13.707   8.4334   17.432   12.397   10.498   11.506   37.857   12.395   31.985   11.837 5.872385 17.13895 
1 1 1    6  -16   42 o   31.604   11.990   9.8834   11.958   9.8834   11.958   0.0000   0.0000   31.604   11.990  ?   ?  0.000000 11.98955 
1 1 1    6  -16   43 o   80.435   7.1791   77.452   13.099   78.240   17.939   76.553   19.171   79.257   10.103   77.794   11.061 1.462486 14.98040 
1 1 1    6  -16   44 o   34.546   10.715   15.212   9.3660   5.3452   13.128   25.442   13.367   28.997   12.031   43.534   12.646 -14.53739 17.45502 
1 1 1    6  -16   45 o   24.192   10.773  -1.8751   12.060   0.0000   0.0000  -1.8751   12.060  ?   ?    24.192   10.773 0.000000 10.77304 
1 1 1    6  -16   46 o   53.433   13.151   39.970   15.998   0.0000   0.0000   39.970   15.998  ?   ?    53.433   13.151 0.000000 13.15065 
1 1 1    6  -16   47 o   26.437   10.193   7.2325   8.7357  -3.0393   11.886   19.297   12.882   23.096   10.455   37.329   12.645 -14.23294 16.40769 
1 1 1    6  -16   48 o   47.947   10.359   31.156   11.053   24.403   16.134   37.129   15.172   40.302   14.130   50.235   13.057 -9.932587 19.23913 
1 1 1    6  -16   49 o   39.484   13.929   23.473   15.695   23.473   15.695   0.0000   0.0000   39.484   13.929  ?   ?  0.000000 13.92906 
1 1 1    6  -15    0 o  1132.00   25.704 14753.37  667.045 14072.82  941.662 15438.80  945.034  1102.27   37.319  1155.08   35.732 -52.80811 51.66728 
1 1 1    6  -15    1 f  1314.37   29.639 19917.18  893.054 18312.80  1261.59 21528.61  1264.36  1255.25   43.909  1362.50   40.524 -107.2506 59.75170 
1 1 1    6  -15    2 o  1036.54   23.678 12360.60  562.651 12090.06  794.560 12632.71  796.862  1022.60   33.941  1045.49   33.290 -22.89099 47.54169 
1 1 1    6  -15    3 o  638.387   21.394  4690.55  312.658  4690.55  312.658   0.0000   0.0000  638.387   21.394  ?   ?  0.000000 21.39440 
1 1 1    6  -15    4 f  246.444   7.4842  697.051   42.233  717.102   59.143  676.188   60.329  249.822   10.349  242.546   10.878 7.276016 15.01448 
1 1 1    6  -15    5 o  322.206   12.363  1192.93   91.148  1192.93   91.148   0.0000   0.0000  322.206   12.363  ?   ?  0.000000 12.36292 
1 1 1    6  -15    7 o  793.784   26.122  7263.43  474.696  7263.43  474.696   0.0000   0.0000  793.784   26.122  ?   ?  0.000000 26.12196 
1 1 1    6  -15    8 o  101.861   5.6294  119.317   13.094  130.294   18.485  108.263   18.551  106.322   7.6349   96.795   8.4444 9.527000 11.38417 
1 1 1    6  -15    9 o  478.866   11.765  2631.01  129.148  2552.64  182.487  2709.66  182.799  471.130   16.924  485.465   16.449 -14.33493 23.60066 
1 1 1    6  -15   10 o  720.179   16.808  5957.29  277.498  5632.24  392.319  6282.75  392.563  699.017   24.520  738.537   23.215 -39.51978 33.76688 
1 1 1    6  -15   11 o  512.075   12.445  3009.19  146.093  3036.83  206.568  2981.53  206.645  513.823   17.563  509.101   17.733 4.722565 24.95814 
1 1 1    6  -15   12 o  535.621   18.356  3301.12  225.058   0.0000   0.0000  3301.12  225.058  ?   ?   535.621   18.356 0.000000 18.35609 
1 1 1    6  -15   13 o  288.304   11.540  955.331   76.114   0.0000   0.0000  955.331   76.114  ?   ?   288.304   11.540 0.000000 11.53971 
1 1 1    6  -15   14 o  119.446   5.7686  163.968   15.749  171.893   22.291  156.068   22.255  122.163   8.0036  116.347   8.4004 5.815704 11.60277 
1 1 1    6  -15   15 o  583.071   13.919  3904.41  186.055  4033.56  263.263  3775.53  262.981  591.777   19.432  572.421   20.072 19.35608 27.93706 
1 1 1    6  -15   16 o  1025.85   23.510 12136.95  552.890 12399.69  782.027 11874.38  781.782  1033.30   33.057  1010.85   33.784 22.43970 47.26604 
1 1 1    6  -15   17 o  743.760   17.362  6364.80  296.035  5947.18  418.718  6782.17  418.596  716.930   25.518  766.106   23.864 -49.17676 34.93736 
1 1 1    6  -15   18 o  406.060   10.358  1894.15   96.341  1830.43  136.286  1957.79  136.207  398.687   14.938  412.406   14.429 -13.71844 20.76882 
1 1 1    6  -15   19 o  246.399   7.4691  697.217   42.141  699.128   59.677  695.316   59.516  246.503   10.585  245.828   10.586 0.6742859 14.97018 
1 1 1    6  -15   20 f  256.833   10.851  759.303   63.742  759.303   63.742   0.0000   0.0000  256.833   10.851  ?   ?  0.000000 10.85070 
1 1 1    6  -15   21 o  457.536   16.211  2418.22  169.766  2418.22  169.766   0.0000   0.0000  457.536   16.211  ?   ?  0.000000 16.21113 
1 1 1    6  -15   22 o  409.346   10.450  1928.09   97.986  2049.41  138.730  1807.32  138.417  421.318   14.385  395.432   15.298 25.88574 20.99887 
1 1 1    6  -15   23 o  275.048   7.9729  869.757   50.219  840.506   71.038  898.980   71.003  269.935   11.506  279.241   11.114 -9.306030 15.99715 
1 1 1    6  -15   24 o  191.103   6.6739  419.853   29.193  399.779   41.256  439.983   41.314  186.159   9.7007  195.374   9.2505 -9.214691 13.40431 
1 1 1    6  -15   25 o  225.907   10.201  588.909   52.692   0.0000   0.0000  588.909   52.692  ?   ?   225.907   10.201 0.000000 10.20080 
1 1 1    6  -15   26 f  299.335   11.964  1036.16   81.934   0.0000   0.0000  1036.16   81.934  ?   ?   299.335   11.964 0.000000 11.96417 
1 1 1    6  -15   27 o  194.822   6.7654  436.719   30.170  446.927   42.732  426.574   42.600  196.727   9.5034  192.154   9.7023 4.572708 13.58119 
1 1 1    6  -15   28 o   85.548   8.3699   85.067   16.205   85.067   16.205   0.0000   0.0000   85.548   8.3699  ?   ?  0.000000 8.369916 
1 1 1    6  -15   29 o  139.736   6.1109  224.866   19.528  193.041   27.418  257.628   27.820  129.023   9.3330  149.329   8.1576 -20.30576 12.39560 
1 1 1    6  -15   30 o  181.905   6.6294  381.192   27.599  382.749   39.023  379.634   39.038  181.820   9.3942  181.068   9.4373 0.7517395 13.31592 
1 1 1    6  -15   31 o  178.699   9.4068  370.063   38.400   0.0000   0.0000  370.063   38.400  ?   ?   178.699   9.4068 0.000000 9.406815 
1 1 1    6  -15   32 o  100.942   8.5173  118.478   19.526  118.478   19.526   0.0000   0.0000  100.942   8.5173  ?   ?  0.000000 8.517298 
1 1 1    6  -15   33 o  255.344   11.035  759.013   64.440  759.013   64.440   0.0000   0.0000  255.344   11.035  ?   ?  0.000000 11.03460 
1 1 1    6  -15   34 o  262.776   7.9064  798.507   47.574  861.848   67.183  734.800   67.377  271.986   10.796  250.727   11.755 21.25838 15.96065 
1 1 1    6  -15   35 f  160.253   6.6474  296.737   24.368  254.812   33.214  345.610   35.860  147.750   9.8625  172.383   9.1068 -24.63223 13.42392 
1 1 1    6  -15   36 o  174.131   6.7179  350.703   26.767  326.432   37.245  376.630   38.494  167.150   9.7624  179.710   9.3762 -12.55988 13.53577 
1 1 1    6  -15   37 o  112.349   9.4063  148.242   24.004   0.0000   0.0000  148.242   24.004  ?   ?   112.349   9.4063 0.000000 9.406283 
1 1 1    6  -15   38 o  112.677   6.6555  147.647   17.115  172.667   24.354  123.234   24.057  121.249   8.8223  101.804   10.457 19.44508 13.68113 
1 1 1    6  -15   39 o  132.261   6.7075  203.875   20.271  204.365   28.129  203.346   29.239  131.386   9.4011  130.870   9.8173 0.5165253 13.59271 
1 1 1    6  -15   40 o   61.113   8.4482   44.747   11.520   33.910   15.657   57.537   17.009   51.712   13.173   68.432   11.232 -16.71915 17.31097 
1 1 1    6  -15   41 o   90.071   6.9890   95.666   14.318   92.904   19.704   98.756   20.843   87.497   10.003   90.107   10.274 -2.609642 14.33869 
1 1 1    6  -15   42 o   76.839   7.3144   70.279   12.729   62.982   17.483   78.511   18.570   71.036   11.099   79.827   10.394 -8.790718 15.20581 
1 1 1    6  -15   43 o   19.110   8.9327  -8.3324   9.7109  -8.3324   9.7109   0.0000   0.0000   19.110   8.9327  ?   ?  0.000000 8.932680 
1 1 1    6  -15   44 o   36.037   10.747   16.611   9.5464   24.687   13.312   8.0598   13.698   43.104   12.648   31.096   12.520 12.00752 17.79706 
1 1 1    6  -15   45 o   55.018   9.3554   38.242   11.378   31.764   16.647   43.920   15.586   47.604   14.190   57.305   12.237 -9.701374 18.73746 
1 1 1    6  -15   46 o   29.974   12.051   8.0783   12.672   0.0000   0.0000   8.0783   12.672  ?   ?    29.974   12.051 0.000000 12.05137 
1 1 1    6  -15   47 o   45.430   13.582   29.801   15.233   0.0000   0.0000   29.801   15.233  ?   ?    45.430   13.582 0.000000 13.58175 
1 1 1    6  -15   48 o   42.844   14.029   27.553   15.882   27.553   15.882   0.0000   0.0000   42.844   14.029  ?   ?  0.000000 14.02919 
1 1 1    6  -15   49 o   15.869   7.6622 -11.2683   8.4056 -11.1291   12.828 -11.3731   11.127   20.831   9.8968   19.038   9.0930 1.793037 13.43984 
1 1 1    6  -14    0 o  911.640   21.048  9552.59  439.885  9658.94  620.493  9445.14  623.701  914.986   29.621  904.694   30.115 10.29266 42.24092 
1 1 1    6  -14    1 o  729.713   17.058  6114.56  285.352  6015.90  402.246  6214.52  404.863  722.719   24.313  734.600   24.074 -11.88123 34.21522 
1 1 1    6  -14    2 o  1123.80   36.459 14612.27  938.024 14612.27  938.024   0.0000   0.0000  1123.80   36.459  ?   ?  0.000000 36.45860 
1 1 1    6  -14    3 o  361.804   9.5394  1502.34   79.052  1484.18  111.008  1521.01  112.603  359.380   13.498  363.816   13.525 -4.435791 19.10798 
1 1 1    6  -14    4 o  868.450   20.081  8667.13  399.793  9007.67  564.629  8324.73  566.159  883.860   27.901  849.433   29.117 34.42676 40.32751 
1 1 1    6  -14    5 o  793.347   26.179  7253.83  475.475   0.0000   0.0000  7253.83  475.475  ?   ?   793.347   26.179 0.000000 26.17948 
1 1 1    6  -14    6 o  281.760   11.327  912.197   73.014  912.197   73.014   0.0000   0.0000  281.760   11.327  ?   ?  0.000000 11.32696 
1 1 1    6  -14    7 o  690.678   22.960  5492.65  363.022  5492.65  363.022   0.0000   0.0000  690.678   22.960  ?   ?  0.000000 22.95951 
1 1 1    6  -14    8 o  171.536   8.9017  338.353   34.885  338.353   34.885   0.0000   0.0000  171.536   8.9017  ?   ?  0.000000 8.901660 
1 1 1    6  -14    9 o  407.043   10.339  1901.68   96.402  1810.77  136.102  1993.21  136.566  396.887   14.986  416.477   14.325 -19.59042 20.73124 
1 1 1    6  -14   10 o  794.029   18.407  7243.37  335.062  7548.06  473.708  6938.31  473.992  809.296   25.565  775.694   26.695 33.60211 36.96213 
1 1 1    6  -14   11 f  120.393   5.7745  166.559   15.891  170.780   22.431  162.306   22.516  121.768   8.0813  118.676   8.3289 3.091728 11.60509 
1 1 1    6  -14   12 o  495.870   12.114  2821.43  137.710  3111.72  194.759  2531.19  194.742  520.271   16.350  469.013   18.147 51.25827 24.42564 
1 1 1    6  -14   13 o  827.085   27.178  7893.73  514.618   0.0000   0.0000  7893.73  514.618  ?   ?   827.085   27.178 0.000000 27.17850 
1 1 1    6  -14   14 o  601.273   20.298  4162.55  279.390   0.0000   0.0000  4162.55  279.390  ?   ?   601.273   20.298 0.000000 20.29848 
1 1 1    6  -14   15 o  610.576   14.494  4281.03  202.874  4370.35  286.941  4191.74  286.874  616.032   20.346  603.237   20.776 12.79431 29.07918 
1 1 1    6  -14   16 o  891.773   20.554  9152.69  420.203  8632.27  594.310  9672.92  594.202  863.540   30.067  914.654   28.373 -51.11426 41.34084 
1 1 1    6  -14   17 o  816.690   18.913  7674.79  354.098  8068.49  500.888  7281.47  500.652  835.495   26.184  793.296   27.572 42.19824 38.02356 
1 1 1    6  -14   18 f  385.334   9.9441  1705.14   87.768  1706.38  124.187  1703.90  124.059  385.110   14.090  384.830   14.086 0.2799988 19.92389 
1 1 1    6  -14   19 o  299.123   8.3576  1027.41   57.254  992.911   81.015  1061.84   80.924  293.766   12.056  303.845   11.639 -10.07977 16.75747 
1 1 1    6  -14   20 o  368.799   9.6471  1562.61   81.491  1493.64  115.285  1631.50  115.207  360.098   13.992  376.452   13.371 -16.35397 19.35354 
1 1 1    6  -14   21 o  146.070   8.7018  245.823   29.007  245.823   29.007   0.0000   0.0000  146.070   8.7018  ?   ?  0.000000 8.701799 
1 1 1    6  -14   22 o   87.222   8.1242   88.101   16.058   88.101   16.058   0.0000   0.0000   87.222   8.1242  ?   ?  0.000000 8.124239 
1 1 1    6  -14   23 o  259.544   7.7038  774.197   45.786  760.094   64.762  788.290   64.741  256.806   11.026  261.560   10.820 -4.754425 15.44873 
1 1 1    6  -14   24 f  582.727   14.007  3919.44  187.116  3990.49  264.708  3848.48  264.536  585.666   19.744  574.983   20.100 10.68207 28.17533 
1 1 1    6  -14   25 o  290.820   8.2557  972.924   54.984  962.445   77.769  983.398   77.750  288.712   11.775  291.866   11.644 -3.154297 16.55963 
1 1 1    6  -14   26 o  414.716   15.076  1995.06  143.095   0.0000   0.0000  1995.06  143.095  ?   ?   414.716   15.076 0.000000 15.07643 
1 1 1    6  -14   28 o  247.232   7.5497  703.660   42.739  672.944   60.367  734.530   60.518  241.192   10.946  252.099   10.495 -10.90744 15.16437 
1 1 1    6  -14   29 o  210.554   6.9969  510.446   33.726  491.562   47.645  529.409   47.746  206.112   10.115  213.986   9.7588 -7.873627 14.05486 
1 1 1    6  -14   30 o   54.779   9.1674   35.544   11.106   0.0000   0.0000   35.544   11.106  ?   ?    54.779   9.1674 0.000000 9.167427 
1 1 1    6  -14   31 o  214.069   7.0894  528.173   34.743  573.493   49.274  483.367   48.994  222.554   9.6811  204.097   10.507 18.45749 14.28694 
1 1 1    6  -14   32 o  168.838   6.5145  328.583   25.167  341.233   35.680  316.059   35.504  171.611   9.1021  165.078   9.4209 6.533691 13.09965 
1 1 1    6  -14   33 o  107.268   8.5189  133.722   20.777  133.722   20.777   0.0000   0.0000  107.268   8.5189  ?   ?  0.000000 8.518913 
1 1 1    6  -14   34 o   91.233   8.8481   97.170   18.273   97.170   18.273   0.0000   0.0000   91.233   8.8481  ?   ?  0.000000 8.848144 
1 1 1    6  -14   35 o  174.594   6.6460  352.015   26.552  354.030   37.367  349.960   37.736  174.457   9.3777  173.407   9.5293 1.049835 13.36969 
1 1 1    6  -14   36 o   59.262   7.1059   41.134   9.4615   31.662   13.730   49.698   13.056   51.010   11.952   64.846   9.0273 -13.83572 14.97801 
1 1 1    6  -14   37 o   96.107   6.8109  107.303   14.909  101.038   20.140  114.897   22.174   92.622   9.6256   98.750   9.9297 -6.128250 13.82938 
1 1 1    6  -14   38 o  170.211   9.9587  340.680   38.689   0.0000   0.0000  340.680   38.689  ?   ?   170.211   9.9587 0.000000 9.958662 
1 1 1    6  -14   39 o   86.276   7.1574   87.140   14.029   74.153   19.307  101.666   20.419   78.384   11.051   92.444   9.7833 -14.06007 14.75941 
1 1 1    6  -14   40 o  107.729   6.6073  135.590   16.239  148.951   22.981  122.267   22.950  112.039   9.0239  101.026   10.042 11.01286 13.50094 
1 1 1    6  -14   41 o   92.209   6.9176  100.010   14.516   90.915   19.977  110.185   21.129   86.575   10.265   95.640   9.7745 -9.064537 14.17433 
1 1 1    6  -14   42 o   29.811   10.039   10.229   8.1192  -0.7641   10.330   27.994   13.132   23.553   10.246   46.783   12.141 -23.23003 15.88620 
1 1 1    6  -14   43 o   32.745   10.514   13.030   8.9451   11.707   12.141   14.599   13.229   32.997   12.169   35.630   12.766 -2.632893 17.63623 
1 1 1    6  -14   44 o   21.815   10.099  -7.9641   11.949  -7.9641   11.949   0.0000   0.0000   21.815   10.099  ?   ?  0.000000 10.09884 
1 1 1    6  -14   45 o  110.563   6.9655  146.484   17.565  136.027   24.892  156.856   24.789  103.614   10.630  112.159   9.7375 -8.544945 14.41598 
1 1 1    6  -14   46 o   52.996   9.4891   35.750   11.105   27.723   16.038   43.142   15.391   44.526   14.053   56.636   12.214 -12.11076 18.61927 
1 1 1    6  -14   47 o   46.304   13.335   30.394   14.921   0.0000   0.0000   30.394   14.921  ?   ?    46.304   13.335 0.000000 13.33483 
1 1 1    6  -14   48 o   69.571   12.236   67.026   18.802   0.0000   0.0000   67.026   18.802  ?   ?    69.571   12.236 0.000000 12.23565 
1 1 1    6  -14   49 o   24.260   10.811  -0.5114   12.165   0.0000   0.0000  -0.5114   12.165  ?   ?    24.260   10.811 0.000000 10.81074 
1 1 1    6  -13    0 o  432.974   10.966  2151.79  108.754  2051.06  152.370  2256.39  155.273  422.390   15.763  443.092   15.309 -20.70172 21.97412 
1 1 1    6  -13    1 o  586.682   19.893  3959.87  267.156  3959.87  267.156   0.0000   0.0000  586.682   19.893  ?   ?  0.000000 19.89263 
1 1 1    6  -13    2 o  258.079   7.7073  764.418   45.547  689.021   63.537  844.127   65.328  244.811   11.352  271.071   10.533 -26.25983 15.48591 
1 1 1    6  -13    3 o  448.232   11.227  2306.31  115.276  2269.55  162.140  2343.87  163.924  444.309   15.945  451.541   15.861 -7.232147 22.48974 
1 1 1    6  -13    4 o  806.402   26.610  7497.99  491.257   0.0000   0.0000  7497.99  491.257  ?   ?   806.402   26.610 0.000000 26.61049 
1 1 1    6  -13    5 o  852.781   19.683  8358.06  384.801  8281.33  543.512  8435.18  544.872  847.242   28.022  855.122   27.832 -7.879333 39.49511 
1 1 1    6  -13    6 o  691.668   16.226  5493.50  257.279  5561.60  363.327  5425.02  364.371  694.956   22.837  686.310   23.193 8.645874 32.54852 
1 1 1    6  -13    7 o  929.540   21.355  9934.69  455.067 10002.49  643.089  9866.68  644.035  930.789   30.178  924.385   30.433 6.403625 42.85932 
1 1 1    6  -13    8 o  685.059   22.788  5404.04  357.385  5404.04  357.385   0.0000   0.0000  685.059   22.788  ?   ?  0.000000 22.78843 
1 1 1    6  -13    9 o  764.987   25.227  6743.35  441.805  6743.35  441.805   0.0000   0.0000  764.987   25.227  ?   ?  0.000000 25.22736 
1 1 1    6  -13   10 o  1168.99   26.646 15737.16  714.084 16811.99  1009.68 14661.51  1010.06  1205.23   36.586  1124.61   39.238 80.61743 53.64887 
1 1 1    6  -13   11 o  755.977   17.572  6564.17  304.526  6483.27  430.499  6645.20  430.830  750.094   25.071  759.460   24.779 -9.365906 35.24971 
1 1 1    6  -13   12 o  926.286   21.268  9864.99  451.611  9735.58  638.575  9994.49  638.773  918.231   30.378  930.460   29.986 -12.22937 42.68463 
1 1 1    6  -13   13 o  1174.15   26.740 15881.96  719.740 16233.80  1017.82 15530.05  1017.91  1183.61   37.559  1157.35   38.419 26.25635 53.72810 
1 1 1    6  -13   14 o  523.082   17.983  3147.49  215.318   0.0000   0.0000  3147.49  215.318  ?   ?   523.082   17.983 0.000000 17.98282 
1 1 1    6  -13   15 o  172.292   9.0035  341.396   35.438   0.0000   0.0000  341.396   35.438  ?   ?   172.292   9.0035 0.000000 9.003506 
1 1 1    6  -13   16 o  237.415   7.2885  646.979   39.621  642.861   56.056  651.090   56.010  236.488   10.365  238.004   10.290 -1.516495 14.60536 
1 1 1    6  -13   17 o  356.322   9.3817  1457.53   76.568  1451.19  108.337  1463.86  108.230  355.269   13.326  356.825   13.254 -1.555420 18.79473 
1 1 1    6  -13   18 o  783.911   18.205  7068.88  327.161  7372.44  462.759  6765.54  462.592  798.851   25.301  764.958   26.419 33.89301 36.57998 
1 1 1    6  -13   19 o  1202.90   27.493 16740.43  758.145 16341.41  1072.22 17139.40  1072.14  1181.97   39.627  1211.10   38.666 -29.12488 55.36583 
1 1 1    6  -13   20 o  507.427   12.377  2957.97  143.979  2894.10  203.648  3021.80  203.585  501.013   17.759  512.024   17.369 -11.01141 24.84112 
1 1 1    6  -13   21 o  329.595   8.9149  1247.86   67.297  1163.64   95.172  1332.10   95.173  317.863   13.089  340.229   12.222 -22.36615 17.90811 
1 1 1    6  -13   22 o  319.300   12.401  1174.33   90.600  1174.33   90.600   0.0000   0.0000  319.300   12.401  ?   ?  0.000000 12.40092 
1 1 1    6  -13   23 o  221.900   10.067  567.080   51.076  567.080   51.076   0.0000   0.0000  221.900   10.067  ?   ?  0.000000 10.06672 
1 1 1    6  -13   24 o  404.286   10.362  1881.09   95.958  1933.78  135.761  1828.49  135.649  409.125   14.498  397.728   14.904 11.39676 20.79227 
1 1 1    6  -13   25 o  302.227   8.4568  1050.58   58.534  1058.28   82.817  1042.89   82.743  302.817   11.953  300.591   12.032 2.226074 16.96027 
1 1 1    6  -13   26 o  287.528   8.2042  951.132   54.022  963.513   76.469  938.796   76.330  288.869   11.571  285.110   11.703 3.759216 16.45752 
1 1 1    6  -13   28 o  366.356   13.764  1556.74  115.391   0.0000   0.0000  1556.74  115.391  ?   ?   366.356   13.764 0.000000 13.76399 
1 1 1    6  -13   29 o  386.415   14.348  1736.36  126.882   0.0000   0.0000  1736.36  126.882  ?   ?   386.415   14.348 0.000000 14.34833 
1 1 1    6  -13   30 o  112.483   5.9118  145.795   15.191  149.960   21.426  141.585   21.540  113.800   8.2695  110.517   8.5688 3.282448 11.90836 
1 1 1    6  -13   31 o   89.796   6.0110   93.113   12.302  101.782   17.744   85.088   17.072   93.595   8.3577   85.434   8.8446 8.161499 12.16878 
1 1 1    6  -13   32 f  252.148   7.6878  733.407   44.386  770.364   62.754  696.409   62.789  257.686   10.646  244.820   11.217 12.86606 15.46515 
1 1 1    6  -13   33 o  225.392   7.2918  586.040   37.627  618.535   53.065  553.180   53.362  230.908   10.049  218.168   10.702 12.74039 14.68030 
1 1 1    6  -13   34 o   42.020   11.181   21.243   10.959   21.243   10.959   0.0000   0.0000   42.020   11.181  ?   ?  0.000000 11.18138 
1 1 1    6  -13   35 o  138.487   8.7628  222.842   27.677  222.842   27.677   0.0000   0.0000  138.487   8.7628  ?   ?  0.000000 8.762837 
1 1 1    6  -13   36 o  174.616   6.6740  352.234   26.667  372.588   37.551  331.527   37.876  178.984   9.1827  168.623   9.8410 10.36096 13.45980 
1 1 1    6  -13   37 o  150.663   6.4807  262.536   22.331  280.282   31.631  244.901   31.532  155.066   8.9359  144.738   9.5565 10.32733 13.08347 
1 1 1    6  -13   38 o  131.784   6.6735  201.413   20.096  190.569   27.880  213.138   28.991  127.376   9.6189  134.804   9.4411 -7.427505 13.47800 
1 1 1    6  -13   39 f  153.357   9.8095  277.409   34.306   0.0000   0.0000  277.409   34.306  ?   ?   153.357   9.8095 0.000000 9.809544 
1 1 1    6  -13   40 o   56.745   8.7749   38.662   11.047   15.809   14.950   66.146   16.395   38.128   13.581   74.185   9.8863 -36.05721 16.79789 
1 1 1    6  -13   41 o  153.518   6.7605  275.613   23.734  281.141   32.920  269.629   34.250  153.651   9.3909  150.079   10.012 3.571945 13.72706 
1 1 1    6  -13   42 o   78.452   7.2402   72.910   12.874   75.499   17.595   69.926   18.888   78.743   9.9705   75.120   11.319 3.622604 15.08432 
1 1 1    6  -13   43 o   17.579   8.0714  -4.8690   7.4124   0.3836   9.8147 -11.8427   11.309   23.559   10.116   19.862   9.3939 3.697599 13.80509 
1 1 1    6  -13   44 o   95.128   10.290  112.345   22.084   0.0000   0.0000  112.345   22.084  ?   ?    95.128   10.290 0.000000 10.29044 
1 1 1    6  -13   45 o   52.544   13.409   37.558   16.203   37.558   16.203   0.0000   0.0000   52.544   13.409  ?   ?  0.000000 13.40869 
1 1 1    6  -13   46 f   28.357   10.670   8.4631   9.4264   22.808   13.915  -3.7027   12.815   41.093   13.105   24.164   10.905 16.92954 17.04840 
1 1 1    6  -13   47 o   37.678   13.398   18.674   14.545   18.674   14.545   0.0000   0.0000   37.678   13.398  ?   ?  0.000000 13.39816 
1 1 1    6  -13   48 o   43.595   10.610   25.598   10.501   28.444   15.295   23.060   14.444   44.163   13.692   40.244   13.388 3.919083 19.14940 
1 1 1    6  -13   49 o   18.896   8.9966 -10.6145   10.713   0.0000   0.0000 -10.6145   10.713  ?   ?    18.896   8.9966 0.000000 8.996553 
1 1 1    6  -12    0 o  538.050   18.737  3330.54  230.760   0.0000   0.0000  3330.54  230.760  ?   ?   538.050   18.737 0.000000 18.73708 
1 1 1    6  -12    1 o  1259.51   28.675 18295.11  827.962 18101.46  1169.56 18489.66  1172.28  1248.24   40.927  1261.71   40.582 -13.46875 57.63655 
1 1 1    6  -12    2 f  912.711   21.051  9581.61  440.467  9619.49  621.774  9543.46  624.062  912.467   29.764  908.794   29.996 3.672791 42.25712 
1 1 1    6  -12    3 o  678.522   22.774  5305.16  353.735   0.0000   0.0000  5305.16  353.735  ?   ?   678.522   22.774 0.000000 22.77356 
1 1 1    6  -12    4 o  777.837   18.074  6953.69  322.295  6808.80  455.042  7099.56  456.551  768.179   25.877  784.518   25.419 -16.33850 36.27312 
1 1 1    6  -12    5 o  405.524   10.367  1887.87   96.299  1890.59  135.573  1885.10  136.809  405.509   14.608  404.906   14.763 0.6031494 20.76890 
1 1 1    6  -12    6 f  1176.68   26.742 15963.16  721.366 14921.64  1019.53 17007.28  1020.80  1133.18   39.306  1210.87   36.817 -77.68860 53.85606 
1 1 1    6  -12    7 o  909.484   20.928  9514.15  436.338  9560.26  616.597  9467.88  617.554  909.635   29.608  905.178   29.801 4.457214 42.00912 
1 1 1    6  -12    8 o  689.541   16.179  5460.85  255.750  5604.28  361.277  5316.77  362.095  697.507   22.624  679.260   23.288 18.24713 32.46795 
1 1 1    6  -12    9 o  1057.65   34.384 12946.57  832.566 12946.57  832.566   0.0000   0.0000  1057.65   34.384  ?   ?  0.000000 34.38382 
1 1 1    6  -12   10 o  848.732   27.816  8310.17  540.485  8310.17  540.485   0.0000   0.0000  848.732   27.816  ?   ?  0.000000 27.81642 
1 1 1    6  -12   11 o  512.338   12.428  3011.88  145.969  2838.20  206.206  3186.33  206.658  496.724   18.139  526.441   17.147 -29.71689 24.96076 
1 1 1    6  -12   12 o  684.850   16.059  5385.25  252.119  5588.97  356.404  5181.21  356.696  696.770   22.342  670.724   23.233 26.04572 32.23255 
1 1 1    6  -12   13 o  762.694   17.717  6681.67  309.773  6592.07  437.977  6771.37  438.194  756.318   25.296  766.599   24.968 -10.28082 35.54285 
1 1 1    6  -12   14 o  795.636   18.427  7273.19  336.101  6946.68  475.236  7599.93  475.401  776.104   26.751  812.028   25.570 -35.92352 37.00597 
1 1 1    6  -12   15 o  684.188   22.790  5392.00  356.951   0.0000   0.0000  5392.00  356.951  ?   ?   684.188   22.790 0.000000 22.78978 
1 1 1    6  -12   16 o  415.841   14.920  1988.11  142.000   0.0000   0.0000  1988.11  142.000  ?   ?   415.841   14.920 0.000000 14.91986 
1 1 1    6  -12   17 o  202.076   6.7567  468.762   31.256  463.383   44.219  474.134   44.188  200.754   9.6364  203.083   9.5179 -2.328415 13.54435 
1 1 1    6  -12   18 o  319.111   8.6944  1168.93   63.544  1209.52   89.936  1128.46   89.795  324.390   12.115  313.284   12.528 11.10590 17.42803 
1 1 1    6  -12   19 o  373.558   9.7182  1602.23   83.153  1598.98  117.614  1605.49  117.578  372.857   13.784  373.620   13.751 -0.7628174 19.47002 
1 1 1    6  -12   20 o  253.936   7.5722  740.321   44.031  740.443   62.225  740.198   62.314  253.752   10.721  253.708   10.738 0.4327393E-01 15.17407 
1 1 1    6  -12   21 o  398.665   10.216  1825.84   93.292  1819.65  131.935  1832.03  131.934  397.535   14.502  398.893   14.452 -1.357635 20.47312 
1 1 1    6  -12   22 o  594.577   14.202  4067.73  193.576  4091.26  273.762  4044.21  273.755  594.820   20.105  591.355   20.223 3.464417 28.51688 
1 1 1    6  -12   23 o  272.936   11.243  857.842   70.197  857.842   70.197   0.0000   0.0000  272.936   11.243  ?   ?  0.000000 11.24318 
1 1 1    6  -12   24 o  445.052   15.863  2289.39  161.589  2289.39  161.589   0.0000   0.0000  445.052   15.863  ?   ?  0.000000 15.86339 
1 1 1    6  -12   25 o   72.853   5.8889   61.304   9.7514   68.149   13.852   54.579   13.730   76.610   8.0052   68.330   8.9825 8.280006 12.03200 
1 1 1    6  -12   26 o  544.158   18.852  3445.68  234.809  3445.68  234.809   0.0000   0.0000  544.158   18.852  ?   ?  0.000000 18.85155 
1 1 1    6  -12   27 o  464.295   11.576  2486.09  123.209  2410.56  174.218  2561.66  174.270  455.388   16.717  469.655   16.211 -14.26730 23.28580 
1 1 1    6  -12   28 o  252.092   10.832  734.185   62.452   0.0000   0.0000  734.185   62.452  ?   ?   252.092   10.832 0.000000 10.83179 
1 1 1    6  -12   29 o   43.728   9.7134   22.902   9.4839   0.0000   0.0000   22.902   9.4839  ?   ?    43.728   9.7134 0.000000 9.713412 
1 1 1    6  -12   30 o  368.665   9.7380  1569.12   82.228  1628.68  116.196  1509.37  116.379  374.349   13.562  360.149   14.123 14.20071 19.58073 
1 1 1    6  -12   31 o  241.419   7.4905  671.639   41.405  709.430   58.524  633.766   58.588  247.534   10.336  233.789   10.962 13.74463 15.06664 
1 1 1    6  -12   32 o   75.447   6.2404   65.912   10.697   70.680   15.206   61.240   15.050   77.797   8.6735   72.239   9.3040 5.558441 12.71982 
1 1 1    6  -12   33 o  184.031   6.7072  390.406   28.249  393.522   39.800  387.243   40.102  184.254   9.4542  182.742   9.6063 1.512726 13.47824 
1 1 1    6  -12   34 o  304.536   8.6017  1072.23   59.991  1061.77   84.552  1082.83   85.132  301.721   12.250  304.720   12.212 -2.998413 17.29677 
1 1 1    6  -12   35 o  181.978   6.7368  382.170   28.056  396.665   39.565  367.510   39.789  184.824   9.3686  177.775   9.8012 7.049026 13.55853 
1 1 1    6  -12   36 o  183.692   9.5842  392.663   40.220  392.663   40.220   0.0000   0.0000  183.692   9.5842  ?   ?  0.000000 9.584165 
1 1 1    6  -12   37 o  101.656   6.3410  119.659   14.704  128.066   21.116  111.746   20.487  104.688   8.8825   97.656   9.2617 7.031410 12.83268 
1 1 1    6  -12   38 o  134.660   6.4863  210.005   19.964  236.386   28.647  185.090   27.838  142.283   8.8260  125.575   9.7466 16.70872 13.14895 
1 1 1    6  -12   39 o  197.362   7.1328  452.513   32.219  447.175   44.934  458.162   46.221  194.899   10.091  197.197   10.260 -2.298782 14.39085 
1 1 1    6  -12   40 o  180.619   10.139  386.779   41.815   0.0000   0.0000  386.779   41.815  ?   ?   180.619   10.139 0.000000 10.13941 
1 1 1    6  -12   41 o   85.383   7.0666   85.672   13.708   86.246   18.750   85.013   20.092   84.715   9.8373   83.750   10.710 0.9653625 14.54201 
1 1 1    6  -12   42 o  124.060   6.6206  180.444   18.761  162.734   25.889  200.029   27.225  116.254   9.8055  129.296   9.2462 -13.04135 13.47736 
1 1 1    6  -12   43 o  103.312   6.6984  125.828   15.779  106.723   21.577  147.788   23.133   93.385   10.247  110.685   9.2001 -17.30022 13.77117 
1 1 1    6  -12   44 o   48.866   9.8497   29.981   10.652   10.012   15.505   47.833   14.660   33.713   13.405   61.595   10.775 -27.88180 17.19872 
1 1 1    6  -12   45 o   70.169   7.9290   59.813   12.531   39.299   18.034   78.966   17.426   53.414   14.402   79.663   9.7445 -26.24916 17.38862 
1 1 1    6  -12   46 o   92.812   10.529  109.404   22.006  109.404   22.006   0.0000   0.0000   92.812   10.529  ?   ?  0.000000 10.52865 
1 1 1    6  -12   47 f   25.710   11.416  -1.2253   13.441  -1.2253   13.441   0.0000   0.0000   25.710   11.416  ?   ?  0.000000 11.41552 
1 1 1    6  -12   48 o   38.804   13.277   20.854   14.206   0.0000   0.0000   20.854   14.206  ?   ?    38.804   13.277 0.000000 13.27713 
1 1 1    6  -12   49 f   60.941   8.6770   47.421   11.780   43.046   16.964   51.495   16.370   54.030   13.684   60.720   12.185 -6.690750 18.32240 
1 1 1    6  -12   50 o   25.777   11.161   2.5775   12.143   0.0000   0.0000   2.5775   12.143  ?   ?    25.777   11.161 0.000000 11.16127 
1 1 1    6  -11    1 o  978.455   32.138 11090.66  719.895   0.0000   0.0000 11090.66  719.895  ?   ?   978.455   32.138 0.000000 32.13802 
1 1 1    6  -11    2 o  1268.99   41.451 18787.79  1204.22   0.0000   0.0000 18787.79  1204.22  ?   ?   1268.99   41.451 0.000000 41.45089 
1 1 1    6  -11    3 o  601.797   14.404  4159.93  198.722  4222.78  280.103  4096.23  281.978  605.377   20.212  596.155   20.664 9.221558 28.90522 
1 1 1    6  -11    4 o  465.612   11.572  2488.40  123.517  2468.60  173.909  2508.54  175.461  463.144   16.406  466.879   16.419 -3.735046 23.21067 
1 1 1    6  -11    5 o  298.749   8.3976  1024.57   57.456  1066.53   80.730  981.508   81.789  304.605   11.582  292.144   12.239 12.46188 16.85087 
1 1 1    6  -11    6 o  542.374   13.151  3377.79  163.520  3669.20  230.705  3083.60  231.804  564.589   17.847  517.297   19.582 47.29144 26.49524 
1 1 1    6  -11    7 o  926.094   21.303  9874.53  452.264  9815.64  639.118  9933.58  640.080  920.745   30.320  926.308   30.183 -5.562866 42.78233 
1 1 1    6  -11    8 o  1180.31   26.941 16077.01  728.974 16352.92  1030.49 15800.63  1031.36  1185.88   37.954  1165.35   38.659 20.52966 54.17645 
1 1 1    6  -11    9 o  136.465   5.8962  213.920   18.402  216.461   25.807  211.291   26.247  137.134   8.2471  135.462   8.4949 1.671249 11.83973 
1 1 1    6  -11   10 o  248.739   10.512  711.080   59.806  711.080   59.806   0.0000   0.0000  248.739   10.512  ?   ?  0.000000 10.51184 
1 1 1    6  -11   11 o  534.677   18.289  3288.86  223.839  3288.86  223.839   0.0000   0.0000  534.677   18.289  ?   ?  0.000000 18.28882 
1 1 1    6  -11   12 o  336.436   12.713  1300.71   97.870  1300.71   97.870   0.0000   0.0000  336.436   12.713  ?   ?  0.000000 12.71254 
1 1 1    6  -11   13 o  542.833   13.072  3381.43  162.669  3508.36  229.902  3254.18  230.197  552.333   18.182  531.853   18.910 20.48035 26.23316 
1 1 1    6  -11   14 o  109.529   5.6458  137.901   14.128  116.950   19.993  158.800   19.967  100.604   8.7559  117.446   7.4548 -16.84149 11.49951 
1 1 1    6  -11   15 o  562.397   13.471  3629.95  173.681  3428.24  245.509  3832.03  245.735  545.810   19.653  577.214   18.595 -31.40405 27.05607 
1 1 1    6  -11   16 o  1131.37   36.743 14831.87  951.716   0.0000   0.0000 14831.87  951.716  ?   ?   1131.37   36.743 0.000000 36.74336 
1 1 1    6  -11   17 o  276.423   11.225  878.137   70.985   0.0000   0.0000  878.137   70.985  ?   ?   276.423   11.225 0.000000 11.22529 
1 1 1    6  -11   18 o  348.061   9.2268  1390.60   73.557  1374.50  104.026  1406.71  104.024  345.781   13.147  349.827   12.994 -4.046021 18.48482 
1 1 1    6  -11   19 o  468.910   11.576  2523.57  124.439  2494.00  175.975  2553.15  175.992  465.551   16.515  471.067   16.322 -5.515869 23.21936 
1 1 1    6  -11   20 o  379.972   9.8416  1657.82   85.654  1718.56  121.175  1597.16  121.093  386.561   13.696  372.592   14.203 13.96902 19.73056 
1 1 1    6  -11   21 o  335.937   9.0197  1295.89   69.399  1260.46   98.128  1331.34   98.163  330.989   12.957  340.216   12.608 -9.226654 18.07920 
1 1 1    6  -11   22 f  287.942   8.1606  952.144   53.813  926.579   76.028  977.810   76.179  283.760   11.713  291.539   11.420 -7.779663 16.35886 
1 1 1    6  -11   23 o  425.687   10.761  2083.35  104.933  2084.86  148.402  2081.84  148.392  425.196   15.250  424.885   15.260 0.3101501 21.57328 
1 1 1    6  -11   24 f  129.340   8.4848  192.922   25.019  192.922   25.019   0.0000   0.0000  129.340   8.4848  ?   ?  0.000000 8.484796 
1 1 1    6  -11   26 o  124.269   5.9086  177.631   16.784  183.425   23.856  171.951   23.618  126.073   8.3005  122.028   8.4958 4.044983 11.87759 
1 1 1    6  -11   27 o  488.358   17.203  2771.32  192.295   0.0000   0.0000  2771.32  192.295  ?   ?   488.358   17.203 0.000000 17.20319 
1 1 1    6  -11   28 o  421.578   10.737  2049.91  103.686  1977.74  146.570  2122.21  146.699  412.687   15.520  427.701   14.985 -15.01328 21.57386 
1 1 1    6  -11   29 o  343.871   9.2460  1362.74   72.821  1401.49  102.958  1323.96  103.010  347.835   12.934  337.955   13.322 9.880066 18.56814 
1 1 1    6  -11   30 o  142.495   8.7546  234.753   28.460   0.0000   0.0000  234.753   28.460  ?   ?   142.495   8.7546 0.000000 8.754595 
1 1 1    6  -11   31 o   50.976   6.6423   30.382   7.5776   30.065   11.041   30.664   10.419   50.168   9.9521   50.780   9.2921 -0.6128845 13.61571 
1 1 1    6  -11   32 o  151.088   6.3158  262.981   21.827  272.627   30.813  253.265   30.925  153.481   8.7942  147.849   9.1692 5.632004 12.70479 
1 1 1    6  -11   33 o  389.313   10.169  1755.15   90.679  1698.52  127.951  1812.29  128.531  380.878   14.682  393.675   14.266 -12.79660 20.47085 
1 1 1    6  -11   34 o   36.781   8.8719   16.253   7.3936   20.927   10.939   12.323   10.032   41.750   11.199   33.489   11.158 8.260563 15.80853 
1 1 1    6  -11   35 o  196.449   6.8983  445.288   31.018  439.440   43.669  451.243   44.067  194.495   9.8260  197.108   9.7829 -2.612579 13.86562 
1 1 1    6  -11   36 o  256.089   7.8106  758.405   45.800  792.357   64.478  723.826   65.069  260.718   10.811  248.922   11.433 11.79622 15.73559 
1 1 1    6  -11   37 o  225.689   10.432  594.413   53.829  594.413   53.829   0.0000   0.0000  225.689   10.432  ?   ?  0.000000 10.43248 
1 1 1    6  -11   38 o  156.506   9.3143  286.091   33.267   0.0000   0.0000  286.091   33.267  ?   ?   156.506   9.3143 0.000000 9.314334 
1 1 1    6  -11   39 o  106.162   6.5052  130.876   15.756  153.802   22.923  110.345   21.692  114.533   8.7979   96.584   9.9387 17.94900 13.27331 
1 1 1    6  -11   40 o   81.387   7.1375   77.580   13.182   60.880   18.136   96.286   19.194   70.734   11.585   90.072   9.4354 -19.33754 14.94108 
1 1 1    6  -11   41 o   17.834   8.6045 -15.8745   10.548   0.0000   0.0000 -15.8745   10.548  ?   ?    17.834   8.6045 0.000000 8.604471 
1 1 1    6  -11   42 o  115.263   6.6051  155.626   17.380  155.825   23.911  155.403   25.306  114.194   9.2119  113.736   9.8014 0.4580765 13.45085 
1 1 1    6  -11   43 o   28.655   10.198   8.8325   8.4290   9.6333   11.322   7.8368   12.625   31.202   11.704   30.857   12.151 0.3457317 16.87075 
1 1 1    6  -11   44 o   54.395   9.0259   36.412   10.861   21.196   15.773   50.129   14.977   41.151   13.992   63.235   10.713 -22.08442 17.62249 
1 1 1    6  -11   45 o   92.908   7.0961  103.125   15.000  101.232   21.155  105.038   21.270   89.982   10.450   91.790   10.285 -1.807747 14.66207 
1 1 1    6  -11   46 o   96.247   7.1439  111.321   15.650  130.462   22.214   92.459   22.052  102.418   9.5722   84.504   11.696 17.91353 15.11402 
1 1 1    6  -11   48 o   48.102   14.335   33.745   16.991   33.745   16.991   0.0000   0.0000   48.102   14.335  ?   ?  0.000000 14.33540 
1 1 1    6  -11   49 f   22.898   9.6993   2.3141   8.8077   16.792   12.884 -10.3869   12.068   35.370   12.606   20.499   9.6978 14.87096 15.90503 
1 1 1    6  -11   50 o   24.798   9.9945   5.2672   8.7390  -2.1428   12.546   12.251   12.180   23.952   10.801   31.720   12.084 -7.768084 16.20811 
1 1 1    6  -10    0 o  351.101   9.5655  1415.42   76.919  1507.18  107.824  1320.34  109.762  362.050   13.012  338.733   14.166 23.31723 19.23542 
1 1 1    6  -10    1 o  692.840   23.364  5543.33  370.557   0.0000   0.0000  5543.33  370.557  ?   ?   692.840   23.364 0.000000 23.36385 
1 1 1    6  -10    2 o  327.330   12.927  1232.51   96.809   0.0000   0.0000  1232.51   96.809  ?   ?   327.330   12.927 0.000000 12.92665 
1 1 1    6  -10    3 f  591.393   20.242  4033.97  274.029   0.0000   0.0000  4033.97  274.029  ?   ?   591.393   20.242 0.000000 20.24240 
1 1 1    6  -10    4 o  318.791   8.8139  1166.91   64.351  1216.76   90.360  1115.61   91.666  325.284   12.139  311.387   12.869 13.89734 17.69080 
1 1 1    6  -10    5 o  499.929   12.248  2870.18  140.367  2791.15  197.898  2950.20  199.126  492.197   17.567  506.098   17.188 -13.90109 24.57703 
1 1 1    6  -10    6 o  442.966   11.097  2253.97  112.604  2169.11  158.704  2340.00  159.792  434.035   15.977  450.891   15.482 -16.85602 22.24795 
1 1 1    6  -10    7 o  298.786   8.3561  1024.94   57.179  1021.72   80.412  1028.23   81.322  298.076   11.791  299.018   11.887 -0.9425049 16.74315 
1 1 1    6  -10    8 o  640.636   15.171  4716.85  222.800  4935.01  314.678  4497.55  315.496  654.152   21.011  624.254   22.081 29.89856 30.48023 
1 1 1    6  -10    9 o  854.401   19.742  8402.39  386.684  8440.62  546.451  8364.05  547.257  854.116   27.946  850.181   28.118 3.935730 39.64317 
1 1 1    6  -10   10 o  649.835   15.347  4851.51  228.620  5103.52  322.970  4598.41  323.666  665.472   21.198  631.447   22.395 34.02496 30.83623 
1 1 1    6  -10   11 o  299.006   8.3088  1026.19   56.898  1054.41   80.250  997.655   80.684  302.899   11.578  294.595   11.972 8.304962 16.65493 
1 1 1    6  -10   12 o  640.782   21.453  4728.79  314.686  4728.79  314.686   0.0000   0.0000  640.782   21.453  ?   ?  0.000000 21.45265 
1 1 1    6  -10   13 o  488.055   16.927  2739.19  189.103  2739.19  189.103   0.0000   0.0000  488.055   16.927  ?   ?  0.000000 16.92736 
1 1 1    6  -10   14 o  473.724   11.656  2574.67  126.586  2646.33  178.874  2502.78  179.167  479.785   16.287  466.532   16.780 13.25284 23.38407 
1 1 1    6  -10   15 o  1005.77   23.013 11636.14  530.612 11816.94  750.275 11455.22  750.522  1011.28   32.405  995.532   32.931 15.74487 46.20115 
1 1 1    6  -10   16 o  589.081   14.031  3983.03  189.483  3921.85  267.864  4044.30  268.076  583.784   20.045  592.872   19.752 -9.088257 28.14130 
1 1 1    6  -10   17 o  777.801   18.052  6951.04  321.876  6990.37  455.110  6911.68  455.293  778.653   25.531  774.225   25.688 4.427856 36.21705 
1 1 1    6  -10   18 o  706.514   23.478  5753.06  379.735   0.0000   0.0000  5753.06  379.735  ?   ?   706.514   23.478 0.000000 23.47818 
1 1 1    6  -10   19 o  794.436   26.195  7285.85  476.403   0.0000   0.0000  7285.85  476.403  ?   ?   794.436   26.195 0.000000 26.19454 
1 1 1    6  -10   20 o  584.759   13.960  3927.20  187.142  3792.29  264.610  4062.20  264.708  573.665   20.152  593.856   19.470 -20.19122 28.02157 
1 1 1    6  -10   21 o  597.175   14.230  4097.45  194.811  4239.51  275.487  3955.35  275.521  606.433   19.843  585.612   20.555 20.82159 28.57010 
1 1 1    6  -10   22 o  524.987   12.735  3166.50  153.260  3032.81  216.663  3300.39  216.824  512.800   18.461  535.102   17.700 -22.30219 25.57495 
1 1 1    6  -10   23 o  223.383   7.1031  573.065   36.328  570.499   51.416  575.623   51.336  222.663   10.099  223.668   10.037 -1.004974 14.23882 
1 1 1    6  -10   24 o  666.336   22.440  5153.09  342.297  5153.09  342.297   0.0000   0.0000  666.336   22.440  ?   ?  0.000000 22.44039 
1 1 1    6  -10   25 o  303.265   8.4603  1057.10   58.760  1054.11   83.069  1060.09   83.129  302.414   12.006  303.275   11.980 -0.8617554 16.96107 
1 1 1    6  -10   26 o  289.886   11.677  969.166   77.443  969.166   77.443   0.0000   0.0000  289.886   11.677  ?   ?  0.000000 11.67734 
1 1 1    6  -10   27 o  521.647   18.170  3163.31  216.950  3163.31  216.950   0.0000   0.0000  521.647   18.170  ?   ?  0.000000 18.16968 
1 1 1    6  -10   28 f  372.625   9.7781  1599.60   83.455  1631.08  117.970  1568.05  118.076  375.361   13.733  367.949   14.024 7.411377 19.62798 
1 1 1    6  -10   29 o  220.951   7.1302  561.644   36.068  526.041   50.894  597.569   51.124  213.371   10.436  227.547   9.8237 -14.17586 14.33261 
1 1 1    6  -10   30 o  247.358   7.5531  704.379   42.780  688.540   60.372  720.353   60.629  244.001   10.820  249.626   10.619 -5.624176 15.16030 
1 1 1    6  -10   31 o  318.004   12.538  1173.61   91.220   0.0000   0.0000  1173.61   91.220  ?   ?   318.004   12.538 0.000000 12.53750 
1 1 1    6  -10   32 o  196.104   6.8419  442.979   30.711  462.220   43.320  423.537   43.545  199.876   9.4813  191.216   9.9683 8.660934 13.75725 
1 1 1    6  -10   33 o  369.066   9.7832  1575.65   82.700  1601.41  116.721  1549.67  117.190  370.425   13.769  364.245   14.061 6.180176 19.67990 
1 1 1    6  -10   34 o  174.985   6.6103  352.971   26.469  366.093   37.310  339.674   37.557  177.750   9.1875  171.110   9.6131 6.639679 13.29742 
1 1 1    6  -10   35 o   27.313   9.0646   8.1847   6.6227   17.257   9.8276   0.6375   8.9637   38.064   10.777   23.279   9.8190 14.78531 14.57944 
1 1 1    6  -10   36 o  108.564   6.1473  136.157   15.237  109.839   21.466  162.879   21.631   96.839   9.8046  118.471   8.0116 -21.63230 12.66163 
1 1 1    6  -10   37 o  168.289   6.6109  327.108   25.455  333.122   35.904  321.031   36.094  169.210   9.2915  166.040   9.5224 3.170532 13.30449 
1 1 1    6  -10   38 o  112.750   9.3721  148.855   24.006  148.855   24.006   0.0000   0.0000  112.750   9.3721  ?   ?  0.000000 9.372064 
1 1 1    6  -10   39 o   40.357   9.2242   19.735   8.3471   21.532   13.662   18.665   10.544   42.424   12.902   39.325   11.173 3.098461 17.06713 
1 1 1    6  -10   40 o   11.946   5.8650 -11.1671   5.5268   3.7311   10.415 -17.0076   6.5208   26.736   10.862   11.888   5.9289 14.84770 12.37460 
1 1 1    6  -10   41 o   81.761   7.0783   78.454   13.137   70.896   17.909   87.256   19.328   76.632   10.468   85.287   10.080 -8.654648 14.53213 
1 1 1    6  -10   42 o   95.227   10.034  109.227   21.575   0.0000   0.0000  109.227   21.575  ?   ?    95.227   10.034 0.000000 10.03361 
1 1 1    6  -10   43 o   25.118   9.7206   5.2193   7.9665   2.9108   10.670   8.1276   11.976   26.103   10.840   30.636   11.901 -4.532764 16.09776 
1 1 1    6  -10   44 o   35.705   10.087   15.936   8.6189   15.617   11.561   16.335   12.932   35.925   11.978   36.928   12.667 -1.002872 17.43312 
1 1 1    6  -10   45 o   40.430   13.512   20.884   14.711   20.884   14.711   0.0000   0.0000   40.430   13.512  ?   ?  0.000000 13.51209 
1 1 1    6  -10   46 o   61.220   8.6645   46.311   11.821   73.621   16.809   19.593   16.626   76.727   9.7784   39.474   14.289 37.25313 17.31470 
1 1 1    6  -10   47 o  123.051   10.148  190.653   28.373   0.0000   0.0000  190.653   28.373  ?   ?   123.051   10.148 0.000000 10.14813 
1 1 1    6  -10   48 o   42.096   13.451   24.703   14.655   24.703   14.655   0.0000   0.0000   42.096   13.451  ?   ?  0.000000 13.45098 
1 1 1    6  -10   49 o   40.296   13.477   23.150   14.635   23.150   14.635   0.0000   0.0000   40.296   13.477  ?   ?  0.000000 13.47733 
1 1 1    6  -10   50 o   34.264   10.600   15.801   9.1730   7.1795   12.848   24.766   13.101   28.875   11.934   41.545   12.634 -12.67001 17.37941 
1 1 1    6   -9    0 o  448.633   16.292  2317.99  167.276   0.0000   0.0000  2317.99  167.276  ?   ?   448.633   16.292 0.000000 16.29170 
1 1 1    6   -9    1 o  289.822   8.4538  964.538   56.107  1003.37   78.546  924.079   80.175  295.370   11.623  283.375   12.372 11.99512 16.97480 
1 1 1    6   -9    2 o  202.564   7.0051  471.197   32.480  439.196   45.269  505.152   46.630  195.347   10.143  209.570   9.7325 -14.22307 14.05744 
1 1 1    6   -9    3 f  374.614   14.133  1615.31  121.153   0.0000   0.0000  1615.31  121.153  ?   ?   374.614   14.133 0.000000 14.13292 
1 1 1    6   -9    4 f  337.149   13.071  1307.97  100.837   0.0000   0.0000  1307.97  100.837  ?   ?   337.149   13.071 0.000000 13.07139 
1 1 1    6   -9    5 o  320.878   8.8456  1182.38   65.006  1252.34   91.395  1110.74   92.479  329.982   12.102  310.655   13.015 19.32712 17.77197 
1 1 1    6   -9    6 o  818.431   19.028  7716.65  357.001  7889.40  504.319  7543.13  505.436  825.110   26.697  806.555   27.376 18.55524 38.23821 
1 1 1    6   -9    7 o  1159.75   26.620 15568.67  707.749 16371.73  1000.40 14763.99  1001.41  1183.44   36.920  1122.52   38.975 60.91772 53.68527 
1 1 1    6   -9    8 o  711.315   16.700  5821.42  272.323  6160.19  384.702  5481.16  385.546  730.133   23.013  688.307   24.473 41.82550 33.59328 
1 1 1    6   -9    9 o  1293.79   29.607 19400.73  878.135 20401.53  1241.47 18398.63  1242.28  1319.41   41.095  1251.34   43.371 68.06641 59.74817 
1 1 1    6   -9   10 o  250.477   7.4884  720.246   42.950  729.069   60.468  711.262   61.018  251.820   10.498  248.703   10.728 3.116638 15.00929 
1 1 1    6   -9   11 o  1121.29   25.618 14511.17  658.511 14438.70  930.891 14583.76  931.661  1113.97   36.502  1119.63   36.346 -5.658081 51.51143 
1 1 1    6   -9   12 o  376.557   9.7377  1627.81   83.988  1541.88  118.502  1714.54  119.055  366.155   14.144  386.198   13.468 -20.04337 19.53065 
1 1 1    6   -9   13 o  1416.82   46.019 23429.20  1492.70 23429.20  1492.70   0.0000   0.0000  1416.82   46.019  ?   ?  0.000000 46.01878 
1 1 1    6   -9   14 o  1805.42   58.838 38342.24  2431.94 38342.24  2431.94   0.0000   0.0000  1805.42   58.838  ?   ?  0.000000 58.83775 
1 1 1    6   -9   15 o  298.463   8.2925  1022.33   56.683  984.961   79.978  1060.04   80.347  292.755   11.942  303.749   11.560 -10.99414 16.62055 
1 1 1    6   -9   16 o  628.705   14.868  4537.43  214.286  4675.60  302.922  4399.04  303.170  637.420   20.758  618.180   21.425 19.24023 29.83195 
1 1 1    6   -9   17 o  495.421   12.100  2816.20  137.425  2861.83  194.247  2770.47  194.451  498.881   17.010  490.816   17.309 8.064789 24.26783 
1 1 1    6   -9   18 o  969.944   22.234 10823.70  494.385 10769.64  699.039 10877.80  699.293  965.181   31.636  970.059   31.487 -4.878296 44.63510 
1 1 1    6   -9   19 f  378.055   13.885  1643.05  120.135   0.0000   0.0000  1643.05  120.135  ?   ?   378.055   13.885 0.000000 13.88523 
1 1 1    6   -9   20 o  904.266   29.630  9458.92  613.386   0.0000   0.0000  9458.92  613.386  ?   ?   904.266   29.630 0.000000 29.62958 
1 1 1    6   -9   21 o  728.490   17.017  6102.04  284.187  6241.05  401.854  5962.97  401.949  735.251   23.873  718.543   24.437 16.70758 34.16290 
1 1 1    6   -9   22 o  395.392   10.148  1795.51   91.906  1830.58  129.913  1760.37  130.037  398.859   14.231  391.093   14.529 7.765198 20.33754 
1 1 1    6   -9   23 o   47.045   8.8347   26.230   9.1782   26.230   9.1782   0.0000   0.0000   47.045   8.8347  ?   ?  0.000000 8.834662 
1 1 1    6   -9   24 o  126.943   5.9060  185.240   17.140  177.279   24.069  193.432   24.414  123.981   8.5202  129.553   8.2634 -5.572792 11.86916 
1 1 1    6   -9   25 o  209.566   6.9120  504.554   33.161  474.744   46.770  534.689   47.025  203.005   10.082  215.523   9.5414 -12.51823 13.88077 
1 1 1    6   -9   26 o  132.876   8.5383  203.664   25.871   0.0000   0.0000  203.664   25.871  ?   ?   132.876   8.5383 0.000000 8.538258 
1 1 1    6   -9   27 o  374.298   13.903  1619.45  119.086  1619.45  119.086   0.0000   0.0000  374.298   13.903  ?   ?  0.000000 13.90274 
1 1 1    6   -9   28 o  625.558   21.393  4579.15  306.338  4579.15  306.338   0.0000   0.0000  625.558   21.393  ?   ?  0.000000 21.39306 
1 1 1    6   -9   29 o  259.989   7.7495  777.768   46.136  805.371   65.163  750.023   65.330  264.096   10.786  254.768   11.213 9.328400 15.55870 
1 1 1    6   -9   30 o  189.700   6.6969  414.036   29.078  399.659   40.896  428.736   41.352  185.998   9.6241  192.698   9.3891 -6.700027 13.44539 
1 1 1    6   -9   31 o  270.569   7.9478  843.354   49.244  764.229   69.390  923.636   69.895  256.760   11.821  282.572   10.810 -25.81174 16.01811 
1 1 1    6   -9   32 o  327.793   12.821  1248.87   96.161   0.0000   0.0000  1248.87   96.161  ?   ?   327.793   12.821 0.000000 12.82146 
1 1 1    6   -9   33 o  218.417   10.217  552.879   51.018   0.0000   0.0000  552.879   51.018  ?   ?   218.417   10.217 0.000000 10.21739 
1 1 1    6   -9   34 o  100.336   6.0897  116.220   13.941  117.709   19.799  114.756   19.634  100.615   8.6681   99.329   8.7106 1.286369 12.28859 
1 1 1    6   -9   35 o  357.754   9.5719  1482.10   78.432  1418.86  110.501  1546.31  111.343  348.086   13.876  363.676   13.378 -15.58929 19.27432 
1 1 1    6   -9   36 o  130.714   6.1994  197.174   18.524  164.540   26.007  230.779   26.391  118.783   9.6332  141.101   8.1940 -22.31801 12.64675 
1 1 1    6   -9   37 o  161.466   6.5697  301.068   24.267  332.250   34.376  270.091   34.262  169.125   8.8977  152.197   9.8733 16.92796 13.29100 
1 1 1    6   -9   38 f  197.618   9.9403  455.808   44.888  455.808   44.888   0.0000   0.0000  197.618   9.9403  ?   ?  0.000000 9.940269 
1 1 1    6   -9   39 o   91.158   9.6379   97.990   19.836   97.990   19.836   0.0000   0.0000   91.158   9.6379  ?   ?  0.000000 9.637875 
1 1 1    6   -9   40 o   83.130   6.6458   80.568   12.560   82.819   18.179   78.512   17.372   83.524   9.6730   81.348   9.4938 2.176041 13.55355 
1 1 1    6   -9   41 o   41.983   8.6372   21.395   8.0353   18.404   12.795   23.343   10.325   39.315   12.569   43.543   10.473 -4.227428 16.36037 
1 1 1    6   -9   42 o   67.602   7.5118   54.130   11.445   52.005   15.497   56.679   16.975   65.181   10.745   67.892   11.304 -2.711708 15.59619 
1 1 1    6   -9   43 o  119.440   9.7529  171.756   26.472   0.0000   0.0000  171.756   26.472  ?   ?   119.440   9.7529 0.000000 9.752933 
1 1 1    6   -9   44 o   77.443   9.8278   73.390   17.055   73.390   17.055   0.0000   0.0000   77.443   9.8278  ?   ?  0.000000 9.827845 
1 1 1    6   -9   45 o   20.319   8.7325   0.1118   7.3256  -7.4594   9.6869   10.226   11.196   19.429   9.0281   31.251   11.655 -11.82260 14.74297 
1 1 1    6   -9   46 o   90.775   10.330  103.350   21.115   0.0000   0.0000  103.350   21.115  ?   ?    90.775   10.330 0.000000 10.33028 
1 1 1    6   -9   47 o   17.437   8.1228  -6.3014   7.9179   2.3412   11.900 -13.1674   10.607   26.284   11.209   18.340   8.7914 7.944153 14.24539 
1 1 1    6   -9   48 o   65.764   8.0402   53.391   11.870   40.633   16.957   65.646   16.620   53.723   13.722   71.358   10.471 -17.63488 17.26062 
1 1 1    6   -9   49 o   84.671   10.839   94.418   20.557   94.418   20.557   0.0000   0.0000   84.671   10.839  ?   ?  0.000000 10.83867 
1 1 1    6   -9   50 o   36.786   12.563   18.724   12.718   18.724   12.718   0.0000   0.0000   36.786   12.563  ?   ?  0.000000 12.56285 
1 1 1    6   -8    0 o  762.008   17.927  6685.58  313.161  6664.01  442.248  6707.28  443.509  758.635   25.465  761.100   25.455 -2.464600 36.00613 
1 1 1    6   -8    1 o  346.878   9.5004  1381.98   75.476  1408.69  106.085  1354.59  107.406  349.886   13.250  343.046   13.685 6.840057 19.04844 
1 1 1    6   -8    2 o  465.695   11.723  2492.16  125.058  2467.34  176.101  2517.41  177.625  462.775   16.626  467.457   16.602 -4.681183 23.49586 
1 1 1    6   -8    3 o  932.507   21.594 10031.34  461.630 10226.08  651.969  9835.56  653.722  938.121   30.356  919.727   31.050 18.39386 43.42302 
1 1 1    6   -8    4 o  463.448   16.556  2474.33  175.617   0.0000   0.0000  2474.33  175.617  ?   ?   463.448   16.556 0.000000 16.55638 
1 1 1    6   -8    5 o  1067.95   35.105 13310.70  858.278   0.0000   0.0000 13310.70  858.278  ?   ?   1067.95   35.105 0.000000 35.10482 
1 1 1    6   -8    6 o  175.521   9.3067  354.547   37.314   0.0000   0.0000  354.547   37.314  ?   ?   175.521   9.3067 0.000000 9.306721 
1 1 1    6   -8    7 o  1185.36   27.173 16277.85  738.393 16508.93  1043.73 16046.31  1044.76  1186.91   38.410  1169.73   39.016 17.17163 54.74994 
1 1 1    6   -8    8 f  347.470   9.2622  1386.59   73.713  1424.20  103.849  1348.39  104.647  351.838   12.897  342.284   13.362 9.553345 18.57105 
1 1 1    6   -8    9 o  278.668   7.9929  891.642   51.008  912.375   71.795  870.509   72.484  281.666   11.141  275.085   11.520 6.580688 16.02555 
1 1 1    6   -8   10 o  293.905   8.2360  991.797   55.436  967.658   78.075  1016.34   78.727  290.044   11.767  297.279   11.574 -7.234741 16.50494 
1 1 1    6   -8   11 o  766.171   17.806  6755.04  312.751  6474.59  441.892  7036.51  442.703  748.052   25.807  780.154   24.785 -32.10236 35.78097 
1 1 1    6   -8   12 o  609.426   14.463  4266.84  202.055  4197.82  285.366  4336.23  286.133  603.410   20.660  613.336   20.379 -9.925903 29.01937 
1 1 1    6   -8   13 f  397.268   10.159  1811.94   92.441  1914.56  130.474  1708.50  130.989  408.082   13.967  385.390   14.854 22.69153 20.38969 
1 1 1    6   -8   14 o  995.419   32.437 11466.35  739.206 11466.35  739.206   0.0000   0.0000  995.419   32.437  ?   ?  0.000000 32.43702 
1 1 1    6   -8   15 o  1267.32   41.077 18651.60  1191.83 18651.60  1191.83   0.0000   0.0000  1267.32   41.077  ?   ?  0.000000 41.07746 
1 1 1    6   -8   16 o  216.306   6.9324  537.024   34.332  542.217   48.408  531.769   48.698  217.209   9.7464  215.092   9.9027 2.116577 13.89448 
1 1 1    6   -8   17 o  1182.93   26.926 16118.20  730.192 16140.76  1032.47 16095.63  1032.82  1180.24   38.210  1178.57   38.278 1.675171 54.08541 
1 1 1    6   -8   18 o  357.191   9.3833  1464.34   76.767  1432.18  108.416  1496.68  108.716  352.997   13.422  360.889   13.163 -7.891876 18.79913 
1 1 1    6   -8   19 o  748.421   17.420  6435.56  298.881  6359.97  422.518  6511.26  422.846  742.698   24.851  751.538   24.576 -8.839539 34.95100 
1 1 1    6   -8   20 o  702.124   23.360  5683.44  375.475   0.0000   0.0000  5683.44  375.475  ?   ?   702.124   23.360 0.000000 23.36003 
1 1 1    6   -8   21 o  396.191   14.396  1805.27  130.533   0.0000   0.0000  1805.27  130.533  ?   ?   396.191   14.396 0.000000 14.39592 
1 1 1    6   -8   22 o  383.457   14.042  1691.55  123.233  1691.55  123.233   0.0000   0.0000  383.457   14.042  ?   ?  0.000000 14.04248 
1 1 1    6   -8   23 f  470.344   11.618  2540.66  125.269  2433.30  177.015  2648.36  177.299  459.504   16.833  479.506   16.152 -20.00229 23.32893 
1 1 1    6   -8   24 o  113.590   5.8288  148.375   15.127  148.059   21.330  148.694   21.458  113.282   8.2704  113.523   8.3025 -0.2412338 11.71887 
1 1 1    6   -8   25 o  478.748   16.813  2647.62  184.238   0.0000   0.0000  2647.62  184.238  ?   ?   478.748   16.813 0.000000 16.81307 
1 1 1    6   -8   26 o  434.677   10.957  2174.54  109.097  2110.84  154.176  2238.43  154.396  427.329   15.765  440.172   15.324 -12.84302 21.98578 
1 1 1    6   -8   27 o  211.439   6.9594  513.848   33.687  474.774   47.532  553.284   47.751  202.896   10.252  219.156   9.5274 -16.25951 13.99568 
1 1 1    6   -8   28 o  363.157   13.609  1525.20  113.097  1525.20  113.097   0.0000   0.0000  363.157   13.609  ?   ?  0.000000 13.60902 
1 1 1    6   -8   29 o  125.188   8.4178  181.045   24.018  181.045   24.018   0.0000   0.0000  125.188   8.4178  ?   ?  0.000000 8.417840 
1 1 1    6   -8   30 o  251.270   7.6141  726.604   43.808  695.867   61.725  757.801   62.186  245.352   11.002  256.132   10.614 -10.77980 15.28726 
1 1 1    6   -8   31 f  249.702   7.5945  717.936   43.422  669.365   61.116  767.446   61.705  240.469   11.117  257.658   10.468 -17.18874 15.26984 
1 1 1    6   -8   32 o   93.271   6.0542  100.397   12.875   90.378   18.342  110.130   18.077   88.053   9.2231   97.449   8.1672 -9.395554 12.31946 
1 1 1    6   -8   33 o  225.190   10.359  587.612   53.333   0.0000   0.0000  587.612   53.333  ?   ?   225.190   10.359 0.000000 10.35888 
1 1 1    6   -8   34 o  150.994   9.1119  264.260   31.394   0.0000   0.0000  264.260   31.394  ?   ?   150.994   9.1119 0.000000 9.111928 
1 1 1    6   -8   35 o   30.996   8.8841   11.355   6.6379   5.4862   9.8701   16.202   8.9694   27.695   10.791   36.863   10.246 -9.168339 14.88055 
1 1 1    6   -8   36 o  200.977   6.9447  466.072   31.948  457.397   44.865  474.996   45.506  198.419   9.8945  202.223   9.8456 -3.803299 13.95844 
1 1 1    6   -8   37 f  156.013   9.2539  283.071   32.948  283.071   32.948   0.0000   0.0000  156.013   9.2539  ?   ?  0.000000 9.253914 
1 1 1    6   -8   38 f  278.418   8.2325  898.398   52.487  964.350   73.939  831.404   74.521  287.106   11.256  266.050   12.251 21.05539 16.63691 
1 1 1    6   -8   39 o   36.458   9.3682   16.065   7.8714   21.918   12.823   12.526   9.9711   42.657   12.385   33.476   11.123 9.181374 16.64670 
1 1 1    6   -8   40 o  159.216   9.3900  297.517   34.121  297.517   34.121   0.0000   0.0000  159.216   9.3900  ?   ?  0.000000 9.389996 
1 1 1    6   -8   42 o  143.671   6.5008  240.726   21.355  261.853   30.131  219.401   30.271  148.771   8.8751  135.669   9.7991 13.10216 13.22085 
1 1 1    6   -8   43 f   93.950   6.7024  103.699   14.340  100.207   19.621  107.703   21.011   91.231   9.5217   94.460   9.8472 -3.228630 13.69785 
1 1 1    6   -8   44 o   74.074   10.901   68.015   17.958   0.0000   0.0000   68.015   17.958  ?   ?    74.074   10.901 0.000000 10.90072 
1 1 1    6   -8   45 o   73.423   11.009   67.711   17.959   0.0000   0.0000   67.711   17.959  ?   ?    73.423   11.009 0.000000 11.00879 
1 1 1    6   -8   46 o   21.335   8.8983   1.8040   7.2350  -3.3803   9.5794   8.6883   11.039   21.055   9.4715   29.834   11.470 -8.779575 14.87500 
1 1 1    6   -8   47 o   62.795   8.1754   48.433   11.490   42.946   16.295   53.858   16.203   56.438   12.880   64.391   11.394 -7.952938 17.19595 
1 1 1    6   -8   48 o   34.849   10.990   15.729   9.8105   6.6596   13.469   25.977   14.318   29.720   12.245   43.408   13.209 -13.68837 18.01172 
1 1 1    6   -8   49 o   15.920   7.6299  -9.9106   7.9808  -6.8094   10.947 -13.4286   11.660   20.724   9.6188   19.236   9.2200 1.488058 13.32405 
1 1 1    6   -8   50 o   27.038   11.250   5.3281   11.525   5.3281   11.525   0.0000   0.0000   27.038   11.250  ?   ?  0.000000 11.25002 
1 1 1    6   -7    0 o  172.520   6.8410  341.903   27.002  315.651   37.902  368.961   38.479  165.532   10.035  179.061   9.4069 -13.52927 13.75475 
1 1 1    6   -7    1 o  350.922   9.5916  1414.29   77.089  1292.80  108.569  1537.82  109.478  335.100   14.165  365.640   13.082 -30.53983 19.28169 
1 1 1    6   -7    2 o  780.744   18.258  7016.42  326.792  6650.55  461.547  7384.22  462.763  757.874   26.607  799.013   25.296 -41.13867 36.71264 
1 1 1    6   -7    3 o  211.894   7.1838  515.562   34.845  474.434   48.751  558.520   49.824  203.039   10.510  220.389   9.8868 -17.34924 14.42915 
1 1 1    6   -7    4 o  316.491   8.8273  1150.11   63.983  1066.36   89.816  1236.41   91.170  304.432   12.899  327.913   12.149 -23.48141 17.71949 
1 1 1    6   -7    5 o  364.490   9.6850  1525.64   80.854  1517.46  113.798  1533.98  114.899  363.171   13.693  365.140   13.751 -1.969147 19.40599 
1 1 1    6   -7    6 o  540.823   18.706  3371.82  231.565   0.0000   0.0000  3371.82  231.565  ?   ?   540.823   18.706 0.000000 18.70566 
1 1 1    6   -7    7 f  645.132   21.775  4806.46  321.576   0.0000   0.0000  4806.46  321.576  ?   ?   645.132   21.775 0.000000 21.77501 
1 1 1    6   -7    8 o  436.778   11.007  2191.79  110.125  2270.27  155.312  2112.45  156.173  444.062   15.280  428.246   15.936 15.81622 22.07743 
1 1 1    6   -7    9 o  509.268   12.446  2979.48  145.305  3107.28  205.066  2850.61  205.920  519.255   17.251  497.186   18.097 22.06934 25.00201 
1 1 1    6   -7   10 o  345.288   9.1808  1369.19   72.607  1321.91  102.302  1417.19  103.066  338.919   13.192  350.976   12.831 -12.05649 18.40316 
1 1 1    6   -7   11 o  690.562   16.214  5486.14  256.684  5495.26  362.601  5476.98  363.413  689.493   22.972  688.321   23.063 1.172119 32.55229 
1 1 1    6   -7   12 o  368.014   9.5943  1555.23   80.874  1543.14  114.020  1567.46  114.729  366.240   13.604  369.121   13.581 -2.880707 19.22309 
1 1 1    6   -7   13 o  394.925   10.109  1790.88   91.446  1795.09  128.958  1786.63  129.694  395.044   14.263  394.100   14.379 0.9443359 20.25363 
1 1 1    6   -7   14 o  416.018   10.519  1987.08  100.243  2029.88  141.463  1943.91  142.068  420.148   14.710  411.108   15.100 9.040497 21.08071 
1 1 1    6   -7   15 o  217.999   9.8008  546.238   48.855  546.238   48.855   0.0000   0.0000  217.999   9.8008  ?   ?  0.000000 9.800838 
1 1 1    6   -7   16 o  440.398   15.563  2229.65  156.876  2229.65  156.876   0.0000   0.0000  440.398   15.563  ?   ?  0.000000 15.56303 
1 1 1    6   -7   17 o  812.797   18.804  7590.40  350.371  7672.39  495.278  7508.26  495.721  815.795   26.518  806.957   26.834 8.838074 37.72675 
1 1 1    6   -7   18 o  533.659   12.891  3268.10  157.704  3404.85  222.850  3130.92  223.205  544.128   17.890  521.675   18.694 22.45313 25.87495 
1 1 1    6   -7   19 o  1382.86   31.394 22079.79  995.241 21411.87  1407.27 22748.10  1407.69  1355.72   45.344  1398.09   43.976 -42.37134 63.16598 
1 1 1    6   -7   20 o  560.104   13.437  3601.21  172.538  3529.92  243.843  3672.69  244.168  553.774   19.237  564.918   18.881 -11.14410 26.95443 
1 1 1    6   -7   22 o  1045.37   34.164 12698.80  817.640   0.0000   0.0000 12698.80  817.640  ?   ?   1045.37   34.164 0.000000 34.16449 
1 1 1    6   -7   23 o  545.278   13.154  3415.84  164.431  3444.72  232.404  3386.89  232.677  546.648   18.572  542.004   18.755 4.643677 26.39449 
1 1 1    6   -7   24 o  621.107   21.002  4459.54  298.612   0.0000   0.0000  4459.54  298.612  ?   ?   621.107   21.002 0.000000 21.00229 
1 1 1    6   -7   25 o  277.074   7.9882  881.894   50.686  860.148   71.566  903.781   71.797  273.315   11.447  280.200   11.200 -6.884888 16.01502 
1 1 1    6   -7   26 o  238.522   7.3589  653.681   40.190  614.284   56.711  693.430   56.964  230.895   10.744  245.415   10.147 -14.51991 14.77789 
1 1 1    6   -7   27 o  594.727   14.250  4081.05  194.288  3912.22  274.607  4250.28  274.923  579.830   20.692  604.748   19.858 -24.91718 28.67915 
1 1 1    6   -7   28 o  268.926   7.8839  831.666   48.552  773.215   68.449  890.851   68.878  258.802   11.566  277.945   10.831 -19.14310 15.84561 
1 1 1    6   -7   29 o   62.152   8.4709   45.234   11.756   45.234   11.756   0.0000   0.0000   62.152   8.4709  ?   ?  0.000000 8.470944 
1 1 1    6   -7   30 o  352.397   13.345  1438.55  107.609  1438.55  107.609   0.0000   0.0000  352.397   13.345  ?   ?  0.000000 13.34456 
1 1 1    6   -7   31 o  310.664   8.6590  1112.08   61.608  1127.05   86.991  1097.03   87.263  311.950   12.188  307.706   12.396 4.243591 17.38413 
1 1 1    6   -7   32 o  348.073   9.3512  1398.18   74.549  1385.39  105.174  1411.09  105.684  345.280   13.312  348.493   13.253 -3.213074 18.78443 
1 1 1    6   -7   33 o  199.765   6.8861  459.681   31.488  445.759   44.340  473.846   44.723  196.196   9.8902  202.343   9.6695 -6.146378 13.83172 
1 1 1    6   -7   34 o  144.937   8.9490  243.407   29.589   0.0000   0.0000  243.407   29.589  ?   ?   144.937   8.9490 0.000000 8.948967 
1 1 1    6   -7   35 o  194.550   9.7986  438.988   43.561   0.0000   0.0000  438.988   43.561  ?   ?   194.550   9.7986 0.000000 9.798593 
1 1 1    6   -7   36 o   60.132   6.7015   42.158   9.0812   38.363   13.042   45.729   12.652   56.650   10.427   62.235   9.1404 -5.585621 13.86586 
1 1 1    6   -7   37 o  304.035   8.6544  1070.46   60.258  1135.16   84.846  1004.62   85.594  311.692   11.896  292.763   12.784 18.92923 17.46301 
1 1 1    6   -7   38 o  142.731   6.4853  235.400   21.165  252.383   29.945  218.449   29.917  147.286   8.9104  136.822   9.5991 10.46385 13.09729 
1 1 1    6   -7   39 o  234.648   7.5659  638.137   40.645  675.104   57.336  600.794   57.627  240.172   10.439  226.214   11.147 13.95749 15.27132 
1 1 1    6   -7   40 o   65.728   7.0869   50.631   10.510   58.713   15.728   44.109   14.127   70.119   10.073   60.468   10.576 9.650517 14.60544 
1 1 1    6   -7   41 o   91.119   9.4229   98.524   19.399   98.524   19.399   0.0000   0.0000   91.119   9.4229  ?   ?  0.000000 9.422932 
1 1 1    6   -7   42 o  136.910   9.1676  222.100   28.607  222.100   28.607   0.0000   0.0000  136.910   9.1676  ?   ?  0.000000 9.167564 
1 1 1    6   -7   43 o   98.767   9.5361  117.150   21.323  117.150   21.323   0.0000   0.0000   98.767   9.5361  ?   ?  0.000000 9.536143 
1 1 1    6   -7   44 o   24.980   9.8679   4.6347   8.3497   15.113   10.995  -9.6414   12.834   35.480   11.676   22.436   10.414 13.04399 15.64519 
1 1 1    6   -7   46 o   45.826   12.821   27.896   13.995   0.0000   0.0000   27.896   13.995  ?   ?    45.826   12.821 0.000000 12.82062 
1 1 1    6   -7   47 o   33.208   12.363   12.425   12.585   0.0000   0.0000   12.425   12.585  ?   ?    33.208   12.363 0.000000 12.36279 
1 1 1    6   -7   48 o   69.064   7.9713   58.540   12.389   81.263   17.609   36.264   17.435   80.256   9.7720   50.583   14.366 29.67322 17.37419 
1 1 1    6   -7   49 o   20.045   8.8242  -0.8423   7.8670   13.006   10.857 -16.1488   11.415   32.365   11.568   18.218   8.8283 14.14786 14.55215 
1 1 1    6   -7   50 o   24.270   10.643   0.4916   11.345   0.0000   0.0000   0.4916   11.345  ?   ?    24.270   10.643 0.000000 10.64341 
1 1 1    6   -6    0 o  1015.91   23.444 11906.79  545.988 11353.89  771.846 12460.54  772.442  987.919   34.132  1035.67   32.575 -47.75214 47.18193 
1 1 1    6   -6    1 o  882.560   20.530  8969.59  415.360  9033.36  587.010  8905.65  587.807  883.189   29.032  876.838   29.284 6.350281 41.23612 
1 1 1    6   -6    2 o  123.818   6.2678  176.250   17.733  182.083   24.878  170.225   25.283  125.688   8.6877  121.468   9.1469 4.220619 12.61511 
1 1 1    6   -6    3 o  751.732   17.688  6498.24  304.824  6844.14  430.683  6151.04  431.490  769.975   24.430  729.595   25.839 40.37994 35.55985 
1 1 1    6   -6    4 o  435.856   11.122  2181.67  111.034  2148.16  156.489  2215.65  157.568  432.066   15.826  438.825   15.688 -6.758759 22.28414 
1 1 1    6   -6    5 o  435.050   11.064  2173.63  110.251  2123.71  155.266  2224.40  156.579  429.590   15.793  439.695   15.558 -10.10440 22.16941 
1 1 1    6   -6    6 o  116.166   5.9085  155.136   15.683  167.046   21.915  142.633   22.453  120.416   7.9838  111.150   8.8859 9.265717 11.94576 
1 1 1    6   -6    7 o  380.233   14.151  1663.31  123.135   0.0000   0.0000  1663.31  123.135  ?   ?   380.233   14.151 0.000000 14.15114 
1 1 1    6   -6    8 o  488.165   17.118  2744.99  191.275   0.0000   0.0000  2744.99  191.275  ?   ?   488.165   17.118 0.000000 17.11845 
1 1 1    6   -6    9 o  234.066   7.2858  629.043   39.047  632.816   54.890  625.178   55.557  234.575   10.232  233.138   10.421 1.437256 14.60472 
1 1 1    6   -6   10 o  468.793   11.615  2523.91  124.828  2607.18  176.114  2439.84  176.956  475.760   16.171  460.129   16.804 15.63074 23.32126 
1 1 1    6   -6   11 o  501.958   12.265  2894.35  141.139  2928.68  199.183  2859.74  200.019  504.096   17.262  498.075   17.545 6.020752 24.61291 
1 1 1    6   -6   12 o  488.760   11.982  2743.67  134.252  2741.98  189.451  2745.38  190.273  487.828   16.967  488.121   17.030 -0.2928772 24.03924 
1 1 1    6   -6   13 f  283.854   8.0431  925.031   52.285  896.934   73.581  953.687   74.310  279.269   11.518  288.002   11.277 -8.733521 16.11930 
1 1 1    6   -6   14 o  743.617   17.332  6358.15  295.459  6402.78  417.407  6313.32  418.280  744.669   24.484  739.393   24.712 5.275940 34.78725 
1 1 1    6   -6   15 f  272.644   7.8360  853.199   48.926  839.083   68.913  867.546   69.473  270.187   11.150  274.746   11.053 -4.558380 15.69988 
1 1 1    6   -6   16 o  275.337   7.8931  870.073   49.770  911.800   70.145  827.770   70.627  281.709   10.882  268.354   11.507 13.35489 15.83793 
1 1 1    6   -6   17 o  208.675   9.6194  500.500   45.893  500.500   45.893   0.0000   0.0000  208.675   9.6194  ?   ?  0.000000 9.619444 
1 1 1    6   -6   18 o  308.178   11.979  1091.31   84.466  1091.31   84.466   0.0000   0.0000  308.178   11.979  ?   ?  0.000000 11.97869 
1 1 1    6   -6   19 o  205.398   6.7741  484.256   31.853  458.655   44.821  510.381   45.277  199.727   9.8192  210.739   9.3955 -11.01256 13.59021 
1 1 1    6   -6   20 o  1233.52   28.068 17548.26  793.694 17259.21  1122.20 17837.57  1122.70  1218.75   40.221  1239.30   39.568 -20.54187 56.42143 
1 1 1    6   -6   21 f  424.768   15.161  2074.90  147.397  2074.90  147.397   0.0000   0.0000  424.768   15.161  ?   ?  0.000000 15.16126 
1 1 1    6   -6   22 o  789.875   26.096  7209.03  471.883   0.0000   0.0000  7209.03  471.883  ?   ?   789.875   26.096 0.000000 26.09599 
1 1 1    6   -6   23 o  480.272   16.806  2656.31  184.745   0.0000   0.0000  2656.31  184.745  ?   ?   480.272   16.806 0.000000 16.80569 
1 1 1    6   -6   24 o  930.459   21.458  9994.22  457.711 10031.59  647.115  9956.81  647.487  928.398   30.446  924.865   30.581 3.532593 43.15294 
1 1 1    6   -6   25 o  499.101   12.227  2863.80  139.901  2921.38  197.714  2806.07  197.986  503.077   17.169  492.959   17.548 10.11725 24.54964 
1 1 1    6   -6   26 o  362.001   9.5364  1506.54   79.071  1496.43  111.676  1516.71  111.971  360.238   13.547  362.684   13.491 -2.446045 19.11867 
1 1 1    6   -6   27 o  586.948   14.080  3973.04  189.452  3817.30  267.723  4129.25  268.129  573.062   20.412  596.349   19.640 -23.28760 28.32593 
1 1 1    6   -6   28 o  603.217   14.448  4202.99  199.799  4098.25  282.346  4308.05  282.770  592.872   20.806  608.115   20.312 -15.24316 29.07735 
1 1 1    6   -6   29 o  261.816   7.7684  788.468   46.575  704.682   65.620  873.528   66.116  246.953   11.624  275.202   10.499 -28.24838 15.66336 
1 1 1    6   -6   30 o  111.628   8.6604  144.215   21.989  144.215   21.989   0.0000   0.0000  111.628   8.6604  ?   ?  0.000000 8.660444 
1 1 1    6   -6   31 o  223.211   10.210  575.700   52.107  575.700   52.107   0.0000   0.0000  223.211   10.210  ?   ?  0.000000 10.21015 
1 1 1    6   -6   32 o  206.569   6.9699  491.260   32.959  513.572   46.459  468.655   46.763  210.796   9.6396  201.252   10.169 9.544693 14.01175 
1 1 1    6   -6   33 o  100.656   6.0259  116.871   13.841  130.006   19.626  103.874   19.523  105.920   8.1452   94.460   9.1293 11.45969 12.23475 
1 1 1    6   -6   34 o  181.894   6.6665  381.200   27.751  399.658   39.050  362.366   39.446  185.825   9.1953  176.809   9.7698 9.015915 13.41650 
1 1 1    6   -6   35 o  140.765   9.0431  229.814   29.027   0.0000   0.0000  229.814   29.027  ?   ?   140.765   9.0431 0.000000 9.043117 
1 1 1    6   -6   36 o  165.081   9.3880  316.292   35.382   0.0000   0.0000  316.292   35.382  ?   ?   165.081   9.3880 0.000000 9.388041 
1 1 1    6   -6   37 o  413.096   15.433  2015.94  145.896   0.0000   0.0000  2015.94  145.896  ?   ?   413.096   15.433 0.000000 15.43328 
1 1 1    6   -6   38 f   68.340   6.8025   54.399   10.516   47.665   15.792   59.764   14.095   63.009   11.351   71.300   8.8107 -8.291843 14.36885 
1 1 1    6   -6   39 o  189.652   6.9793  416.245   30.292  472.048   42.918  360.849   42.760  201.240   9.3284  175.424   10.684 25.81622 14.18303 
1 1 1    6   -6   40 o   70.924   9.3228   59.671   14.791   0.0000   0.0000   59.671   14.791  ?   ?    70.924   9.3228 0.000000 9.322836 
1 1 1    6   -6   41 o  108.936   6.3558  137.977   15.804  156.725   22.513  119.761   22.190  115.482   8.5648  100.483   9.7557 14.99858 12.98188 
1 1 1    6   -6   42 o   72.498   10.700   63.756   17.249   63.756   17.249   0.0000   0.0000   72.498   10.700  ?   ?  0.000000 10.70008 
1 1 1    6   -6   43 o  160.902   9.4130  308.696   34.569  308.696   34.569   0.0000   0.0000  160.902   9.4130  ?   ?  0.000000 9.413023 
1 1 1    6   -6   44 o   18.938   8.2380  -0.7927   6.6784   0.0000   0.0000  -0.7927   6.6784  ?   ?    18.938   8.2380 0.000000 8.238032 
1 1 1    6   -6   45 o  104.632   6.6892  129.357   15.961   94.762   21.328  173.392   24.063   87.326   10.890  119.933   8.8135 -32.60690 14.00971 
1 1 1    6   -6   46 o   22.324   9.9804  -2.9686   10.458   0.0000   0.0000  -2.9686   10.458  ?   ?    22.324   9.9804 0.000000 9.980364 
1 1 1    6   -6   47 o   55.808   12.258   41.257   15.253   0.0000   0.0000   41.257   15.253  ?   ?    55.808   12.258 0.000000 12.25794 
1 1 1    6   -6   48 o   52.695   8.1039   34.356   9.4764   32.930   12.411   36.348   14.674   50.065   11.105   51.857   12.493 -1.792171 16.71487 
1 1 1    6   -6   49 o   48.701   9.1706   30.376   9.8629   19.773   13.673   41.880   14.241   38.233   13.027   55.863   11.504 -17.63012 17.37903 
1 1 1    6   -6   50 o   54.908   8.4572   38.177   10.304   22.657   14.083   56.061   15.117   39.999   13.216   65.237   10.462 -25.23766 16.85565 
1 1 1    6   -5    0 o  621.267   21.299  4449.58  302.892  4449.58  302.892   0.0000   0.0000  621.267   21.299  ?   ?  0.000000 21.29871 
1 1 1    6   -5    1 o  1225.85   28.088 17353.84  789.326 17761.02  1116.05 16946.33  1116.50  1235.07   39.468  1205.92   40.444 29.15710 56.51107 
1 1 1    6   -5    2 o  379.923   10.170  1657.22   88.500  1657.97  124.846  1656.46  125.473  379.696   14.369  379.516   14.448 0.1801758 20.37688 
1 1 1    6   -5    3 o  1187.00   27.150 16256.73  738.781 15559.00  1044.42 16955.45  1045.17  1156.38   39.456  1207.95   37.789 -51.57141 54.63348 
1 1 1    6   -5    4 o  1438.22   32.806 23938.61  1081.65 24264.98  1529.31 23611.91  1530.05  1440.43   46.373  1420.48   47.051 19.95105 66.06287 
1 1 1    6   -5    5 o  910.334   21.046  9537.32  439.217  9459.75  620.607  9615.15  621.686  904.266   29.979  911.724   29.785 -7.458923 42.25973 
1 1 1    6   -5    6 o  782.047   18.227  7032.40  326.766  6782.24  461.452  7284.01  462.783  766.264   26.308  794.330   25.447 -28.06543 36.60170 
1 1 1    6   -5    7 o  1286.70   29.391 19142.18  866.957 19483.98  1225.53 18799.79  1226.60  1292.01   41.430  1268.65   42.234 23.35681 59.16262 
1 1 1    6   -5    8 o  544.338   18.781  3413.42  234.012   0.0000   0.0000  3413.42  234.012  ?   ?   544.338   18.781 0.000000 18.78110 
1 1 1    6   -5    9 o  453.128   16.113  2363.89  167.109   0.0000   0.0000  2363.89  167.109  ?   ?   453.128   16.113 0.000000 16.11286 
1 1 1    6   -5   10 o  566.810   19.400  3705.73  251.706   0.0000   0.0000  3705.73  251.706  ?   ?   566.810   19.400 0.000000 19.39979 
1 1 1    6   -5   11 o  999.377   23.002 11535.69  526.984 11812.77  744.775 11257.89  745.761  1007.10   32.301  982.723   33.151 24.37683 46.28514 
1 1 1    6   -5   12 o  429.716   10.824  2121.48  106.539  2160.74  150.238  2081.78  151.102  433.197   15.152  425.149   15.530 8.047852 21.69671 
1 1 1    6   -5   13 o  229.748   7.1511  606.025   37.618  605.042   52.866  607.033   53.539  229.374   10.078  229.743   10.191 -0.3693542 14.33282 
1 1 1    6   -5   14 o  157.335   6.1038  284.289   21.973  274.282   30.813  294.645   31.344  154.375   8.7425  160.032   8.5750 -5.657333 12.24596 
1 1 1    6   -5   15 o  1071.96   24.501 13247.65  602.090 13121.45  850.992 13374.14  851.975  1063.12   34.965  1073.44   34.667 -10.31360 49.23793 
1 1 1    6   -5   16 o  598.529   14.216  4112.83  195.060  3988.73  275.455  4237.66  276.260  588.572   20.446  606.754   19.888 -18.18170 28.52335 
1 1 1    6   -5   17 o  327.315   8.8178  1229.57   66.104  1208.69   93.165  1250.74   93.808  324.309   12.555  329.919   12.425 -5.609924 17.66408 
1 1 1    6   -5   18 o  389.981   14.156  1747.87  126.346  1747.87  126.346   0.0000   0.0000  389.981   14.156  ?   ?  0.000000 14.15596 
1 1 1    6   -5   19 o  339.189   12.794  1322.09   99.304  1322.09   99.304   0.0000   0.0000  339.189   12.794  ?   ?  0.000000 12.79400 
1 1 1    6   -5   20 o  770.072   25.402  6837.68  447.816  6837.68  447.816   0.0000   0.0000  770.072   25.402  ?   ?  0.000000 25.40177 
1 1 1    6   -5   21 o  141.212   5.9971  229.049   19.370  255.100   27.278  202.555   27.509  148.928   8.0195  132.576   9.1066 16.35143 12.13439 
1 1 1    6   -5   22 o  714.540   23.771  5890.82  388.830   0.0000   0.0000  5890.82  388.830  ?   ?   714.540   23.771 0.000000 23.77054 
1 1 1    6   -5   23 o  924.168   21.279  9841.19  450.810  9815.15  637.276  9867.28  637.807  920.009   30.257  922.471   30.201 -2.461792 42.75044 
1 1 1    6   -5   24 o  708.343   23.651  5804.06  383.523   0.0000   0.0000  5804.06  383.523  ?   ?   708.343   23.651 0.000000 23.65147 
1 1 1    6   -5   25 o  224.926   10.156  582.192   52.232   0.0000   0.0000  582.192   52.232  ?   ?   224.926   10.156 0.000000 10.15593 
1 1 1    6   -5   26 o  544.949   13.186  3418.05  164.727  3427.99  232.717  3408.06  233.202  544.299   18.678  542.687   18.773 1.611511 26.48225 
1 1 1    6   -5   27 o   87.578   5.7989   88.386   11.577   86.859   16.087   90.026   16.672   86.579   8.2031   88.141   8.3508 -1.561150 11.70587 
1 1 1    6   -5   28 o  181.322   6.5515  377.918   27.188  346.608   38.186  410.108   38.718  173.342   9.6475  188.672   8.9776 -15.33003 13.17847 
1 1 1    6   -5   29 o  169.085   6.4584  328.756   24.988  320.866   35.365  336.621   35.311  166.754   9.2879  170.839   9.0486 -4.085449 12.96695 
1 1 1    6   -5   30 o   95.466   6.0070  105.059   13.080  117.666   18.747   93.101   18.258  100.827   8.1807   89.500   9.0219 11.32752 12.17857 
1 1 1    6   -5   31 o  220.929   10.183  563.871   51.434  563.871   51.434   0.0000   0.0000  220.929   10.183  ?   ?  0.000000 10.18277 
1 1 1    6   -5   32 o  258.619   11.006  774.102   65.104  774.102   65.104   0.0000   0.0000  258.619   11.006  ?   ?  0.000000 11.00626 
1 1 1    6   -5   33 o  567.635   13.819  3746.61  179.827  3765.26  253.831  3727.82  254.798  564.650   19.639  561.681   19.819 2.969238 27.90185 
1 1 1    6   -5   34 o   31.043   8.7458   11.414   6.4885   9.3899   10.171   12.804   8.4255   31.068   11.186   33.229   10.137 -2.160816 15.09582 
1 1 1    6   -5   35 o  345.807   9.3345  1382.83   73.931  1346.78  103.978  1419.70  105.141  339.696   13.378  348.880   13.170 -9.183472 18.77288 
1 1 1    6   -5   36 o  209.762   10.141  510.905   48.620   0.0000   0.0000  510.905   48.620  ?   ?   209.762   10.141 0.000000 10.14089 
1 1 1    6   -5   37 o  187.783   9.7590  409.857   41.867   0.0000   0.0000  409.857   41.867  ?   ?   187.783   9.7590 0.000000 9.759025 
1 1 1    6   -5   38 o  314.613   12.535  1160.44   90.229  1160.44   90.229   0.0000   0.0000  314.613   12.535  ?   ?  0.000000 12.53547 
1 1 1    6   -5   39 o   35.756   9.3361   15.410   7.7339   8.3179   12.005   20.443   10.112   31.500   11.998   41.086   10.649 -9.585375 16.04255 
1 1 1    6   -5   40 f  116.377   6.3656  156.993   16.918  197.301   24.075  117.675   23.778  130.075   8.1143   99.661   10.569 30.41314 13.32428 
1 1 1    6   -5   41 o   38.173   12.014   17.249   11.728   17.249   11.728   0.0000   0.0000   38.173   12.014  ?   ?  0.000000 12.01352 
1 1 1    6   -5   42 o  176.592   6.8086  363.452   27.511  386.672   38.485  339.183   39.344  180.868   9.3130  168.851   10.212 12.01787 13.82088 
1 1 1    6   -5   44 o   48.769   11.380   30.031   12.490   30.031   12.490   0.0000   0.0000   48.769   11.380  ?   ?  0.000000 11.38021 
1 1 1    6   -5   45 o   77.408   6.6246   70.921   11.643   86.323   16.560   55.867   16.372   84.554   8.6660   66.744   11.089 17.80979 14.07344 
1 1 1    6   -5   46 o   24.411   9.5392   4.9249   7.7302   6.0290   10.819   3.7732   11.049   27.926   11.167   26.663   11.048 1.262728 15.70832 
1 1 1    6   -5   47 o   66.668   12.184   58.182   17.935   0.0000   0.0000   58.182   17.935  ?   ?    66.668   12.184 0.000000 12.18416 
1 1 1    6   -5   48 o   64.986   12.443   56.237   17.863   0.0000   0.0000   56.237   17.863  ?   ?    64.986   12.443 0.000000 12.44326 
1 1 1    6   -5   49 o   35.135   10.075   16.144   8.5355   15.254   10.679   17.718   14.202   34.330   11.513   36.871   13.225 -2.540527 17.53433 
1 1 1    6   -5   50 o   26.324   10.110   7.1227   8.5712   9.7840   11.228   3.4051   13.270   29.898   11.548   27.373   11.758 2.525095 16.48086 
1 1 1    6   -4    0 o  228.430   10.898  600.098   56.907  600.098   56.907   0.0000   0.0000  228.430   10.898  ?   ?  0.000000 10.89843 
1 1 1    6   -4    1 o  899.186   29.718  9347.07  611.740  9347.07  611.740   0.0000   0.0000  899.186   29.718  ?   ?  0.000000 29.71771 
1 1 1    6   -4    2 o  1014.61   33.295 11919.72  773.366 11919.72  773.366   0.0000   0.0000  1014.61   33.295  ?   ?  0.000000 33.29454 
1 1 1    6   -4    3 o  180.850   6.9327  375.590   28.689  368.086   40.360  383.254   40.789  178.858   9.8817  182.524   9.7839 -3.665817 13.90586 
1 1 1    6   -4    4 o  1482.70   33.779 25432.20  1148.16 25442.16  1623.41 25422.24  1624.06  1475.33   48.064  1474.72   48.103 0.6014404 68.00063 
1 1 1    6   -4    5 o  421.980   10.877  2044.39  105.134  1868.92  148.361  2221.40  149.006  403.045   16.089  439.583   14.808 -36.53870 21.86626 
1 1 1    6   -4    6 o  931.647   21.489  9988.10  458.955  9707.72  648.541 10269.38  649.580  916.042   30.928  942.424   30.105 -26.38165 43.16079 
1 1 1    6   -4    7 o  609.496   14.594  4266.25  203.916  4279.10  287.765  4253.28  289.002  609.486   20.625  607.620   20.778 1.865845 29.27694 
1 1 1    6   -4    8 o  619.502   14.729  4408.32  209.172  4011.58  295.280  4807.95  296.350  589.817   21.876  646.086   20.033 -56.26910 29.66272 
1 1 1    6   -4    9 o  369.883   9.7190  1570.87   82.340  1476.47  115.959  1666.88  116.939  358.237   14.148  380.739   13.419 -22.50113 19.49929 
1 1 1    6   -4   10 o  597.589   20.327  4118.87  278.056   0.0000   0.0000  4118.87  278.056  ?   ?   597.589   20.327 0.000000 20.32654 
1 1 1    6   -4   11 o  845.291   27.938  8287.44  540.630   0.0000   0.0000  8287.44  540.630  ?   ?   845.291   27.938 0.000000 27.93775 
1 1 1    6   -4   12 o  276.717   7.9596  879.238   50.440  846.936   70.911  912.320   71.762  271.324   11.426  281.645   11.137 -10.32132 15.95559 
1 1 1    6   -4   13 f  268.018   7.7928  824.777   47.829  810.335   67.223  839.584   68.067  265.427   11.072  270.187   11.012 -4.760864 15.61618 
1 1 1    6   -4   14 o  558.961   13.417  3589.39  171.927  3535.16  242.623  3644.09  243.663  553.746   19.142  562.258   18.931 -8.512085 26.92177 
1 1 1    6   -4   15 o  340.151   9.0534  1328.29   70.533  1263.32   99.263  1394.55  100.243  331.433   13.090  348.289   12.576 -16.85605 18.15212 
1 1 1    6   -4   16 o  653.769   15.388  4909.07  230.627  4811.22  325.632  5007.55  326.681  646.165   22.015  659.289   21.644 -13.12457 30.87275 
1 1 1    6   -4   17 o  460.722   11.385  2435.32  120.243  2376.96  169.623  2494.27  170.479  454.653   16.301  465.779   15.990 -11.12524 22.83382 
1 1 1    6   -4   18 o  912.272   20.982  9567.43  438.806  9827.44  620.177  9306.78  620.953  922.831   29.353  897.847   30.212 24.98370 42.12280 
1 1 1    6   -4   19 o  1331.67   43.132 20605.60  1314.98 20605.60  1314.98   0.0000   0.0000  1331.67   43.132  ?   ?  0.000000 43.13153 
1 1 1    6   -4   20 o  500.590   17.303  2882.06  198.272  2882.06  198.272   0.0000   0.0000  500.590   17.303  ?   ?  0.000000 17.30345 
1 1 1    6   -4   21 o  471.810   16.540  2560.35  178.617   0.0000   0.0000  2560.35  178.617  ?   ?   471.810   16.540 0.000000 16.53972 
1 1 1    6   -4   22 o  1198.43   27.348 16577.66  751.355 17025.93  1062.28 16128.88  1062.88  1209.89   38.348  1177.06   39.446 32.83240 55.01368 
1 1 1    6   -4   23 o  526.117   12.753  3178.49  153.816  3177.24  217.235  3179.74  217.824  525.229   18.069  525.430   18.111 -0.2008667 25.58297 
1 1 1    6   -4   24 o  202.185   6.7867  469.385   31.412  499.535   44.213  438.658   44.635  208.432   9.2764  195.237   10.006 13.19429 13.64454 
1 1 1    6   -4   25 o  672.170   22.588  5231.55  347.567   0.0000   0.0000  5231.55  347.567  ?   ?   672.170   22.588 0.000000 22.58803 
1 1 1    6   -4   26 o  486.536   17.065  2734.64  190.045   0.0000   0.0000  2734.64  190.045  ?   ?   486.536   17.065 0.000000 17.06537 
1 1 1    6   -4   27 o   86.140   5.7790   85.513   11.346   73.867   15.717   98.183   16.395   79.716   8.7441   92.141   7.8359 -12.42476 11.74143 
1 1 1    6   -4   28 o  241.246   7.4467  669.005   41.134  649.086   58.024  689.130   58.323  237.261   10.695  244.520   10.429 -7.258286 14.93810 
1 1 1    6   -4   29 o  144.984   6.2159  241.761   20.612  242.625   29.192  240.902   29.107  144.994   8.8242  144.475   8.8305 0.5186157 12.48376 
1 1 1    6   -4   30 o  139.489   6.2342  223.875   19.885  260.810   28.359  188.155   27.889  150.377   8.2582  127.486   9.6135 22.89063 12.67346 
1 1 1    6   -4   31 o   96.306   5.9707  106.922   13.117  109.907   18.645  103.997   18.457   97.374   8.4357   94.678   8.5976 2.695572 12.04491 
1 1 1    6   -4   32 o  131.777   6.0957  199.941   18.365  187.674   25.825  212.490   26.120  127.328   8.9036  135.586   8.4455 -8.257660 12.27190 
1 1 1    6   -4   33 o  161.591   9.0367  302.033   33.342  302.033   33.342   0.0000   0.0000  161.591   9.0367  ?   ?  0.000000 9.036657 
1 1 1    6   -4   34 o  234.588   7.4058  634.284   39.777  655.678   55.836  612.238   56.680  237.917   10.262  229.758   10.791 8.159561 14.89127 
1 1 1    6   -4   35 o  251.316   7.6652  728.526   44.109  707.068   61.852  750.732   62.921  246.773   10.961  254.335   10.817 -7.561584 15.39928 
1 1 1    6   -4   36 o  129.546   6.1698  193.543   18.270  177.338   25.698  210.106   25.980  123.528   9.1396  134.637   8.4601 -11.10886 12.45415 
1 1 1    6   -4   37 o  110.707   8.7854  142.614   22.114   0.0000   0.0000  142.614   22.114  ?   ?   110.707   8.7854 0.000000 8.785405 
1 1 1    6   -4   39 o   91.471   6.3637   96.989   13.261  104.512   19.144   90.051   18.387   94.471   8.9462   87.553   9.3032 6.918678 12.90673 
1 1 1    6   -4   40 o  174.969   6.7637  354.646   27.078  377.914   37.895  330.369   38.708  179.821   9.2234  167.770   10.111 12.05139 13.68606 
1 1 1    6   -4   41 o  182.948   9.7545  394.051   40.762  394.051   40.762   0.0000   0.0000  182.948   9.7545  ?   ?  0.000000 9.754462 
1 1 1    6   -4   42 f  101.324   6.3331  119.651   14.637   92.195   20.379  148.904   21.036   87.638   10.343  112.475   8.2151 -24.83698 13.20831 
1 1 1    6   -4   43 o  118.828   6.4263  164.960   17.441  173.510   24.706  156.465   24.624  120.809   8.9850  114.463   9.4687 6.345665 13.05324 
1 1 1    6   -4   44 o  169.874   9.5365  346.119   36.989  346.119   36.989   0.0000   0.0000  169.874   9.5365  ?   ?  0.000000 9.536537 
1 1 1    6   -4   45 o   29.190   10.900   8.4867   9.7988   8.4867   9.7988   0.0000   0.0000   29.190   10.900  ?   ?  0.000000 10.90039 
1 1 1    6   -4   46 o  112.573   6.8626  150.436   17.626  135.564   23.298  170.342   26.954  104.996   9.7921  117.528   10.102 -12.53205 14.06904 
1 1 1    6   -4   47 o   31.508   10.037   12.271   8.1642   13.536   9.6230   9.0239   15.423   33.110   10.924   32.716   13.245 0.3938789 17.16859 
1 1 1    6   -4   48 o   42.982   13.690   25.097   15.190   0.0000   0.0000   25.097   15.190  ?   ?    42.982   13.690 0.000000 13.69001 
1 1 1    6   -4   49 o   46.216   13.660   30.227   15.478   0.0000   0.0000   30.227   15.478  ?   ?    46.216   13.660 0.000000 13.65966 
1 1 1    6   -4   50 o   63.662   8.0655   50.580   11.507   61.256   15.190   36.205   17.627   68.792   9.9185   49.327   14.576 19.46454 17.63078 
1 1 1    6   -3    0 o  381.461   14.648  1673.27  127.852  1673.27  127.852   0.0000   0.0000  381.461   14.648  ?   ?  0.000000 14.64755 
1 1 1    6   -3    1 o  460.082   16.677  2434.75  175.607  2434.75  175.607   0.0000   0.0000  460.082   16.677  ?   ?  0.000000 16.67734 
1 1 1    6   -3    2 o  676.802   22.919  5277.50  355.087  5277.50  355.087   0.0000   0.0000  676.802   22.919  ?   ?  0.000000 22.91925 
1 1 1    6   -3    3 o  1665.83   54.354 32551.60  2072.91 32551.60  2072.91   0.0000   0.0000  1665.83   54.354  ?   ?  0.000000 54.35396 
1 1 1    6   -3    4 o  475.929   16.999  2605.28  185.172  2605.28  185.172   0.0000   0.0000  475.929   16.999  ?   ?  0.000000 16.99933 
1 1 1    6   -3    5 o  398.213   10.484  1820.41   95.623  1963.14  134.982  1676.63  135.481  413.278   14.269  381.790   15.512 31.48779 21.07634 
1 1 1    6   -3    6 o  651.750   15.547  4878.27  232.294  5113.15  328.208  4642.51  328.820  666.328   21.514  634.726   22.634 31.60236 31.22802 
1 1 1    6   -3    7 o  701.907   16.549  5660.03  266.281  5533.52  376.066  5787.24  377.093  692.787   23.714  708.590   23.246 -15.80243 33.20722 
1 1 1    6   -3    8 o  1022.24   23.511 12037.16  550.959 12373.18  778.515 11700.01  779.833  1033.47   32.902  1004.60   33.910 28.86658 47.24885 
1 1 1    6   -3    9 o  790.721   18.426  7190.69  334.006  7253.38  471.810  7127.71  472.905  792.429   26.007  785.459   26.301 6.970398 36.98783 
1 1 1    6   -3   10 o  473.050   11.743  2568.94  127.343  2594.28  179.556  2543.29  180.629  474.734   16.524  470.007   16.791 4.726593 23.55809 
1 1 1    6   -3   11 o  552.202   18.988  3515.84  240.009   0.0000   0.0000  3515.84  240.009  ?   ?   552.202   18.988 0.000000 18.98791 
1 1 1    6   -3   12 f  492.831   17.240  2799.22  194.470   0.0000   0.0000  2799.22  194.470  ?   ?   492.831   17.240 0.000000 17.23950 
1 1 1    6   -3   13 o  676.953   15.934  5272.14  247.276  5229.26  349.102  5315.32  350.303  672.555   22.675  678.100   22.566 -5.545105 31.99032 
1 1 1    6   -3   14 o  739.032   17.262  6285.30  292.453  6329.14  413.003  6241.22  414.181  739.750   24.387  734.523   24.632 5.227478 34.66230 
1 1 1    6   -3   15 o  716.797   16.770  5908.02  275.560  5954.58  389.098  5861.17  390.307  718.104   23.668  712.384   23.934 5.719666 33.66019 
1 1 1    6   -3   16 o  339.659   9.0683  1324.32   70.547  1357.18   99.249  1290.75  100.296  343.619   12.621  335.057   13.083 8.562256 18.17820 
1 1 1    6   -3   17 o  580.362   13.839  3866.32  184.121  3765.44  259.814  3968.10  260.962  571.962   19.845  587.222   19.412 -15.26019 27.76083 
1 1 1    6   -3   18 o  592.952   20.001  4045.54  271.487  4045.54  271.487   0.0000   0.0000  592.952   20.001  ?   ?  0.000000 20.00100 
1 1 1    6   -3   19 o  372.289   9.6815  1590.73   82.557  1616.45  116.371  1564.67  117.140  375.056   13.557  368.969   13.874 6.086304 19.39771 
1 1 1    6   -3   20 o  305.897   11.924  1075.28   83.459  1075.28   83.459   0.0000   0.0000  305.897   11.924  ?   ?  0.000000 11.92420 
1 1 1    6   -3   22 o  623.004   14.761  4457.67  210.819  4415.91  297.781  4499.62  298.507  619.101   21.012  624.971   20.864 -5.869629 29.61117 
1 1 1    6   -3   23 o  507.848   12.368  2961.10  143.991  2870.39  203.273  3052.46  203.997  499.256   17.789  514.930   17.306 -15.67352 24.81820 
1 1 1    6   -3   24 o  242.152   7.3908  673.228   40.980  667.429   57.665  679.146   58.248  240.905   10.467  243.014   10.480 -2.108322 14.81174 
1 1 1    6   -3   25 o  429.267   10.825  2117.72  106.439  2058.54  150.182  2177.43  150.877  422.633   15.527  434.736   15.162 -12.10281 21.70222 
1 1 1    6   -3   26 o  104.540   8.5225  126.297   20.247   0.0000   0.0000  126.297   20.247  ?   ?   104.540   8.5225 0.000000 8.522518 
1 1 1    6   -3   27 o  153.299   8.8922  270.859   31.116   0.0000   0.0000  270.859   31.116  ?   ?   153.299   8.8922 0.000000 8.892183 
1 1 1    6   -3   28 o  461.786   11.506  2455.17  121.806  2416.54  171.934  2494.09  172.587  456.796   16.446  464.134   16.246 -7.337891 23.11666 
1 1 1    6   -3   29 o  551.875   13.391  3516.07  169.413  3589.71  239.267  3442.03  239.906  555.392   18.820  543.633   19.281 11.75977 26.94303 
1 1 1    6   -3   30 o   93.230   5.9767  100.201   12.707  109.749   18.145   91.014   17.799   97.357   8.2064   88.506   8.8930 8.851288 12.10091 
1 1 1    6   -3   31 o  232.048   7.3472  619.586   39.035  627.567   54.945  611.453   55.465  233.107   10.307  230.049   10.545 3.058563 14.74604 
1 1 1    6   -3   32 o  122.904   6.0224  173.951   16.916  168.441   23.780  179.596   24.070  120.634   8.6563  124.608   8.4766 -3.974174 12.11543 
1 1 1    6   -3   33 o  301.183   8.4978  1046.04   58.614  1031.39   82.337  1061.08   83.460  298.156   12.071  302.425   12.062 -4.269653 17.06507 
1 1 1    6   -3   34 o  115.495   8.4981  154.615   22.342  154.615   22.342   0.0000   0.0000  115.495   8.4981  ?   ?  0.000000 8.498057 
1 1 1    6   -3   35 o  125.041   8.6974  181.297   24.776  181.297   24.776   0.0000   0.0000  125.041   8.6974  ?   ?  0.000000 8.697353 
1 1 1    6   -3   36 o  275.454   8.1521  876.281   51.421  968.540   72.293  781.806   73.156  288.747   10.941  258.894   12.362 29.85254 16.50839 
1 1 1    6   -3   37 o  140.693   6.4196  228.431   20.651  243.762   29.459  213.620   28.956  144.904   8.9115  135.519   9.3783 9.384857 12.93707 
1 1 1    6   -3   38 o  202.500   7.0249  473.611   32.562  481.993   45.622  464.907   46.488  203.561   9.8053  199.798   10.183 3.763458 14.13653 
1 1 1    6   -3   39 o  109.869   8.9026  140.987   22.231   0.0000   0.0000  140.987   22.231  ?   ?   109.869   8.9026 0.000000 8.902581 
1 1 1    6   -3   40 o   98.816   9.4303  114.860   21.104  114.860   21.104   0.0000   0.0000   98.816   9.4303  ?   ?  0.000000 9.430286 
1 1 1    6   -3   41 o   72.394   6.6518   61.234   10.916   62.015   15.746   60.512   15.147   72.084   9.7806   71.268   9.5079 0.8163681 13.64035 
1 1 1    6   -3   42 o   40.897   11.527   20.555   11.269   0.0000   0.0000   20.555   11.269  ?   ?    40.897   11.527 0.000000 11.52731 
1 1 1    6   -3   43 o   39.553   8.8904   19.175   7.8645   21.438   12.359   17.635   10.195   41.576   12.184   37.893   11.055 3.682713 16.45191 
1 1 1    6   -3   44 o  138.117   6.4544  223.407   20.380  230.630   28.299  215.625   29.374  139.005   8.9277  133.958   9.6295 5.047318 13.13135 
1 1 1    6   -3   45 o   95.510   7.0156  107.992   15.253   89.707   19.914  133.945   23.726   85.394   10.386  104.788   9.9978 -19.39404 14.41625 
1 1 1    6   -3   46 o  164.507   9.5262  330.023   35.772  330.023   35.772   0.0000   0.0000  164.507   9.5262  ?   ?  0.000000 9.526247 
1 1 1    6   -3   47 o   86.455   7.0469   89.491   13.845   95.738   17.676   79.574   22.271   88.388   8.8422   77.758   12.949 10.63041 15.68010 
1 1 1    6   -3   48 o   85.603   7.2867   88.360   14.164   72.479   18.324  111.928   22.323   75.203   10.951   94.018   10.538 -18.81544 15.19767 
1 1 1    6   -3   49 o   25.457   9.5012   6.7823   7.4428   13.275   9.1399  -5.9979   12.823   32.339   10.645   23.111   10.613 9.228409 15.03195 
1 1 1    6   -3   50 o   22.596   10.266  -3.8350   11.586   0.0000   0.0000  -3.8350   11.586  ?   ?    22.596   10.266 0.000000 10.26570 
1 1 1    6   -2    0 o  429.820   15.966  2124.68  157.050  2124.68  157.050   0.0000   0.0000  429.820   15.966  ?   ?  0.000000 15.96639 
1 1 1    6   -2    1 o  849.865   28.240  8337.00  549.436  8337.00  549.436   0.0000   0.0000  849.865   28.240  ?   ?  0.000000 28.24045 
1 1 1    6   -2    2 o  873.286   28.905  8804.00  577.873  8804.00  577.873   0.0000   0.0000  873.286   28.905  ?   ?  0.000000 28.90516 
1 1 1    6   -2    3 o  1493.66   48.626 26034.01  1662.80 26034.01  1662.80   0.0000   0.0000  1493.66   48.626  ?   ?  0.000000 48.62623 
1 1 1    6   -2    4 o  523.295   18.389  3150.32  220.258  3150.32  220.258   0.0000   0.0000  523.295   18.389  ?   ?  0.000000 18.38910 
1 1 1    6   -2    6 o  1596.12   36.270 29492.12  1327.11 27084.87  1876.54 31900.80  1877.09  1519.64   53.952  1652.23   49.614 -132.5952 73.29659 
1 1 1    6   -2    7 o  1243.23   28.413 17829.55  809.775 18401.18  1144.84 17257.22  1145.55  1258.58   39.729  1218.24   41.077 40.34851 57.14681 
1 1 1    6   -2    8 o  613.465   14.717  4321.57  206.977  4458.51  292.181  4183.63  293.242  622.241   20.511  602.629   21.260 19.61237 29.54118 
1 1 1    6   -2    9 o  887.386   20.494  9061.05  416.900  8747.35  588.867  9376.29  590.308  869.578   29.583  900.590   28.629 -31.01184 41.16754 
1 1 1    6   -2   10 o  274.460   8.0456  864.753   50.567  837.243   71.027  893.029   72.009  269.835   11.509  278.711   11.294 -8.876282 16.12438 
1 1 1    6   -2   11 o  642.749   15.226  4748.74  224.348  4605.44  316.625  4893.23  317.931  631.653   21.899  651.229   21.325 -19.57629 30.56660 
1 1 1    6   -2   12 o  170.669   9.1613  335.222   35.712   0.0000   0.0000  335.222   35.712  ?   ?   170.669   9.1613 0.000000 9.161288 
1 1 1    6   -2   13 o  592.619   20.188  4054.41  273.859   0.0000   0.0000  4054.41  273.859  ?   ?   592.619   20.188 0.000000 20.18768 
1 1 1    6   -2   14 o  188.955   6.5767  409.991   28.445  412.775   39.738  407.065   40.735  189.434   9.1778  188.094   9.4776 1.340057 13.19304 
1 1 1    6   -2   15 o  436.030   10.944  2183.73  109.311  2200.85  153.965  2166.33  155.220  437.299   15.382  433.822   15.633 3.476959 21.93194 
1 1 1    6   -2   16 o  389.620   10.032  1742.85   89.531  1795.34  125.993  1689.30  127.249  395.154   13.930  383.240   14.510 11.91309 20.11457 
1 1 1    6   -2   17 o  492.697   17.047  2792.11  192.251  2792.11  192.251   0.0000   0.0000  492.697   17.047  ?   ?  0.000000 17.04688 
1 1 1    6   -2   18 o  474.440   11.649  2582.48  126.696  2436.45  178.555  2730.54  179.801  460.281   16.951  487.379   16.115 -27.09769 23.38847 
1 1 1    6   -2   19 o  734.703   17.105  6199.33  288.101  6033.09  406.851  6366.54  408.026  723.622   24.561  743.463   23.972 -19.84070 34.32059 
1 1 1    6   -2   20 o  1213.69   39.386 17087.76  1094.39   0.0000   0.0000 17087.76  1094.39  ?   ?   1213.69   39.386 0.000000 39.38579 
1 1 1    6   -2   21 o  876.165   28.691  8865.18  575.499  8865.18  575.499   0.0000   0.0000  876.165   28.691  ?   ?  0.000000 28.69097 
1 1 1    6   -2   22 o  678.628   22.625  5308.56  351.490  5308.56  351.490   0.0000   0.0000  678.628   22.625  ?   ?  0.000000 22.62504 
1 1 1    6   -2   23 o  563.032   13.510  3640.57  174.377  3576.64  246.168  3704.96  247.048  557.180   19.302  567.138   19.029 -9.958801 27.10430 
1 1 1    6   -2   24 o  498.993   12.189  2859.49  139.427  2712.78  196.723  3007.56  197.638  485.189   17.716  511.024   16.894 -25.83524 24.48004 
1 1 1    6   -2   25 o  622.581   14.792  4459.01  211.123  4455.46  298.163  4462.58  298.984  620.850   20.979  621.336   21.021 -0.4862061 29.69858 
1 1 1    6   -2   26 o  381.244   9.8941  1670.63   86.399  1574.53  121.748  1768.13  122.630  369.529   14.400  391.730   13.677 -22.20172 19.85940 
1 1 1    6   -2   27 o  107.328   8.4065  133.096   20.519   0.0000   0.0000  133.096   20.519  ?   ?   107.328   8.4065 0.000000 8.406547 
1 1 1    6   -2   28 o  178.002   9.3581  365.225   38.052   0.0000   0.0000  365.225   38.052  ?   ?   178.002   9.3581 0.000000 9.358069 
1 1 1    6   -2   29 o  323.069   8.8795  1200.97   65.701  1296.18   92.681  1104.80   93.150  335.100   12.085  309.129   13.175 25.97079 17.87758 
1 1 1    6   -2   30 o  279.372   8.1072  898.060   51.867  934.746   73.112  860.891   73.593  284.530   11.231  272.937   11.790 11.59244 16.28283 
1 1 1    6   -2   31 o   70.194   6.0703   57.007   9.6722   56.117   13.803   57.865   13.557   69.266   8.8981   70.402   8.5769 -1.135910 12.35881 
1 1 1    6   -2   32 o  160.179   6.3652  295.292   23.326  273.604   32.594  318.062   33.398  153.812   9.2870  165.949   8.8106 -12.13696 12.80136 
1 1 1    6   -2   33 o  207.773   6.9730  497.100   33.166  488.942   46.451  505.583   47.370  205.582   9.8852  209.054   9.9125 -3.471741 13.99905 
1 1 1    6   -2   34 o  427.958   10.918  2120.90  107.026  2061.94  150.627  2181.01  152.098  419.696   15.683  431.825   15.389 -12.12958 21.97233 
1 1 1    6   -2   35 o  284.289   11.602  939.075   75.451  939.075   75.451   0.0000   0.0000  284.289   11.602  ?   ?  0.000000 11.60167 
1 1 1    6   -2   36 o   71.153   9.6627   59.610   15.354   59.610   15.354   0.0000   0.0000   71.153   9.6627  ?   ?  0.000000 9.662710 
1 1 1    6   -2   37 o   38.366   11.767   17.171   11.333   17.171   11.333   0.0000   0.0000   38.366   11.767  ?   ?  0.000000 11.76681 
1 1 1    6   -2   38 o   67.596   10.090   54.176   15.157   54.176   15.157   0.0000   0.0000   67.596   10.090  ?   ?  0.000000 10.08951 
1 1 1    6   -2   39 o  106.881   8.9370  133.470   21.697  133.470   21.697   0.0000   0.0000  106.881   8.9370  ?   ?  0.000000 8.937042 
1 1 1    6   -2   40 o  204.472   10.267  490.201   47.970   0.0000   0.0000  490.201   47.970  ?   ?   204.472   10.267 0.000000 10.26672 
1 1 1    6   -2   41 o  128.592   9.2893  194.543   27.199   0.0000   0.0000  194.543   27.199  ?   ?   128.592   9.2893 0.000000 9.289256 
1 1 1    6   -2   42 o   19.217   7.8585   1.6248   5.4947  -6.3040   8.8298   6.6356   7.0194   19.090   8.7811   25.759   9.2900 -6.669142 12.78327 
1 1 1    6   -2   43 o   77.631   6.5404   70.688   11.531   72.049   16.013   69.223   16.619   77.543   9.1865   75.765   9.7978 1.777817 13.43084 
1 1 1    6   -2   44 o   85.105   6.9556   85.414   13.452   83.993   17.885   87.264   20.413   83.387   9.5266   84.423   10.794 -1.036156 14.39674 
1 1 1    6   -2   45 o  141.627   6.6575  236.079   21.555  227.200   28.991  247.052   32.231  137.269   9.2672  142.658   9.9172 -5.389557 13.57322 
1 1 1    6   -2   46 o   68.992   7.5586   57.220   11.759   53.375   15.515   62.410   18.026   65.107   10.772   70.013   11.639 -4.906052 15.85896 
1 1 1    6   -2   47 f   51.963   10.660   34.611   12.272   34.611   12.272   0.0000   0.0000   51.963   10.660  ?   ?  0.000000 10.66000 
1 1 1    6   -2   48 o   22.035   9.2469   1.8301   7.8860 -10.9230   9.9915   22.901   12.843   18.359   8.7257   41.471   12.487 -23.11264 15.23387 
1 1 1    6   -2   49 o   27.743   9.6386   9.0989   7.4971   14.904   9.0952  -3.2055   13.242   33.936   10.565   24.641   11.106 9.295677 15.32796 
1 1 1    6   -2   50 o   25.430   9.2857   7.1744   7.0420   5.6187   9.0782   9.5247   11.158   25.590   10.230   29.782   11.510 -4.192410 15.39947 
1 1 1    6   -1    0 o  376.076   14.493  1626.07  124.714  1626.07  124.714   0.0000   0.0000  376.076   14.493  ?   ?  0.000000 14.49290 
1 1 1    6   -1    1 o  755.022   25.353  6571.66  438.205  6571.66  438.205   0.0000   0.0000  755.022   25.353  ?   ?  0.000000 25.35334 
1 1 1    6   -1    2 o  335.201   13.496  1291.67  103.495  1291.67  103.495   0.0000   0.0000  335.201   13.496  ?   ?  0.000000 13.49597 
1 1 1    6   -1    3 o  911.599   30.089  9597.73  627.945  9597.73  627.945   0.0000   0.0000  911.599   30.089  ?   ?  0.000000 30.08945 
1 1 1    6   -1    4 o  443.225   16.169  2258.97  164.010  2258.97  164.010   0.0000   0.0000  443.225   16.169  ?   ?  0.000000 16.16874 
1 1 1    6   -1    5 o  855.198   28.304  8440.67  554.128  8440.67  554.128   0.0000   0.0000  855.198   28.304  ?   ?  0.000000 28.30366 
1 1 1    6   -1    6 o  1012.16   33.156 11849.65  768.300 11849.65  768.300   0.0000   0.0000  1012.16   33.156  ?   ?  0.000000 33.15649 
1 1 1    6   -1    7 o  782.398   26.024  7060.62  466.111  7060.62  466.111   0.0000   0.0000  782.398   26.024  ?   ?  0.000000 26.02357 
1 1 1    6   -1    8 o  521.088   12.833  3116.54  153.299  3078.57  216.409  3154.79  217.188  517.228   18.280  523.617   18.121 -6.389221 25.73954 
1 1 1    6   -1    9 o  958.886   22.157 10584.94  487.048 11127.66  688.162 10040.23  689.421  980.759   30.645  931.063   32.349 49.69507 44.56021 
1 1 1    6   -1   10 o  125.569   6.0321  181.213   17.313  174.111   24.066  188.831   24.926  122.903   8.5959  128.021   8.5419 -5.118675 12.11838 
1 1 1    6   -1   11 o  215.365   7.0992  532.528   35.001  527.993   48.956  537.271   50.062  214.268   9.9942  216.137   10.132 -1.868500 14.23158 
1 1 1    6   -1   12 o  593.332   14.215  4046.44  193.354  4057.56  272.703  4035.20  274.190  592.992   20.090  591.321   20.257 1.670959 28.52942 
1 1 1    6   -1   13 o  826.265   27.387  7921.06  518.030   0.0000   0.0000  7921.06  518.030  ?   ?   826.265   27.387 0.000000 27.38653 
1 1 1    6   -1   14 o  361.404   13.587  1503.15  112.367   0.0000   0.0000  1503.15  112.367  ?   ?   361.404   13.587 0.000000 13.58695 
1 1 1    6   -1   15 o  132.961   8.5104  203.645   25.804   0.0000   0.0000  203.645   25.804  ?   ?   132.961   8.5104 0.000000 8.510404 
1 1 1    6   -1   16 f  676.656   22.554  5280.41  349.368  5280.41  349.368   0.0000   0.0000  676.656   22.554  ?   ?  0.000000 22.55398 
1 1 1    6   -1   17 o  580.832   13.849  3872.91  184.406  3754.04  260.009  3993.22  261.577  571.041   19.892  589.034   19.398 -17.99310 27.78453 
1 1 1    6   -1   18 o  328.780   8.8749  1240.60   66.830  1261.55   93.874  1219.07   95.162  331.348   12.380  325.688   12.770 5.660278 17.78629 
1 1 1    6   -1   19 f  651.997   21.866  4893.65  326.365   0.0000   0.0000  4893.65  326.365  ?   ?   651.997   21.866 0.000000 21.86622 
1 1 1    6   -1   20 o  632.581   14.965  4593.95  217.021  4622.53  306.288  4565.15  307.546  633.704   21.113  629.726   21.335 3.977905 30.01551 
1 1 1    6   -1   21 o  623.521   14.765  4463.80  211.045  4403.57  297.860  4524.52  299.069  618.409   21.041  626.880   20.840 -8.471436 29.61461 
1 1 1    6   -1   22 o  826.342   19.102  7851.94  361.866  7665.03  511.223  8039.63  512.292  814.621   27.414  834.448   26.815 -19.82697 38.34840 
1 1 1    6   -1   23 o  561.199   19.107  3627.82  245.460  3627.82  245.460   0.0000   0.0000  561.199   19.107  ?   ?  0.000000 19.10730 
1 1 1    6   -1   24 o  367.034   13.571  1549.84  113.991  1549.84  113.991   0.0000   0.0000  367.034   13.571  ?   ?  0.000000 13.57099 
1 1 1    6   -1   25 o   94.861   5.8453  103.594   12.650  117.183   17.359   88.208   18.471  100.781   7.5690   87.159   9.3926 13.62180 12.06282 
1 1 1    6   -1   26 o  415.576   10.562  1985.55  100.544  1876.79  141.709  2095.79  142.676  403.345   15.354  426.386   14.618 -23.04099 21.19977 
1 1 1    6   -1   27 o  988.480   22.890 11356.70  518.702 11369.26  733.077 11344.10  734.035  981.560   32.624  980.402   32.706 1.158142 46.19504 
1 1 1    6   -1   28 o  326.027   12.688  1226.61   94.650   0.0000   0.0000  1226.61   94.650  ?   ?   326.027   12.688 0.000000 12.68819 
1 1 1    6   -1   29 o  380.159   14.166  1671.79  123.236   0.0000   0.0000  1671.79  123.236  ?   ?   380.159   14.166 0.000000 14.16556 
1 1 1    6   -1   30 o  238.736   7.4370  655.563   40.652  635.726   57.128  675.911   57.860  234.662   10.647  242.010   10.454 -7.348145 14.92134 
1 1 1    6   -1   31 o  196.814   6.8113  445.603   30.685  425.896   42.907  466.235   43.902  192.037   9.7786  200.980   9.5560 -8.943848 13.67251 
1 1 1    6   -1   32 o  270.251   7.9562  841.136   49.238  826.432   69.015  856.379   70.268  267.234   11.291  272.040   11.292 -4.806671 15.96858 
1 1 1    6   -1   33 o  154.155   6.3101  273.614   22.252  271.393   31.030  275.966   31.928  153.192   8.8737  154.453   9.0571 -1.261276 12.67968 
1 1 1    6   -1   34 o   67.791   6.3160   53.299   9.7027   53.663   13.222   52.875   14.282   67.668   8.7268   67.013   9.5681 0.6543427 12.95008 
1 1 1    6   -1   35 o  255.903   7.7641  755.338   45.495  746.506   63.638  764.570   65.064  253.614   10.972  256.636   11.085 -3.022583 15.59693 
1 1 1    6   -1   36 o  206.651   9.8959  495.336   46.744  495.336   46.744   0.0000   0.0000  206.651   9.8959  ?   ?  0.000000 9.895912 
1 1 1    6   -1   37 o  183.504   9.4958  390.912   39.810  390.912   39.810   0.0000   0.0000  183.504   9.4958  ?   ?  0.000000 9.495794 
1 1 1    6   -1   38 f   51.859   7.5585   31.688   8.7217   37.082   12.959   27.222   11.792   55.598   10.554   47.435   11.050 8.162914 15.28006 
1 1 1    6   -1   39 o  145.624   6.4343  245.112   21.427  240.160   29.759  250.442   30.876  143.549   9.0897  146.562   9.2368 -3.013321 12.95916 
1 1 1    6   -1   40 o  126.317   6.3372  184.765   18.292  187.135   25.434  182.226   26.328  126.531   8.8235  124.726   9.2743 1.804977 12.80103 
1 1 1    6   -1   41 o  167.757   9.6980  331.100   37.137   0.0000   0.0000  331.100   37.137  ?   ?   167.757   9.6980 0.000000 9.698028 
1 1 1    6   -1   42 o  130.347   9.3625  201.016   27.790   0.0000   0.0000  201.016   27.790  ?   ?   130.347   9.3625 0.000000 9.362527 
1 1 1    6   -1   43 o   66.586   6.9628   52.294   10.471   64.562   15.255   41.362   14.400   73.325   9.2827   57.805   11.272 15.52021 14.60217 
1 1 1    6   -1   44 o  117.222   6.5304  161.077   17.480  163.121   23.331  158.462   26.390  116.939   8.7671  114.490   10.160 2.448822 13.41967 
1 1 1    6   -1   45 o  110.675   6.7560  144.445   17.059  111.243   22.436  189.947   26.265   95.209   10.451  125.534   9.1905 -30.32580 13.91731 
1 1 1    6   -1   46 o  106.540   6.8088  134.580   16.543  119.229   21.700  155.880   25.561   98.565   9.7305  112.596   10.007 -14.03032 13.95775 
1 1 1    6   -1   47 o   43.556   9.5218   24.014   9.2416   25.204   11.161   21.420   16.483   44.072   11.064   40.881   14.286 3.190556 18.06988 
1 1 1    6   -1   48 o   76.542   9.7232   73.342   16.677   73.342   16.677   0.0000   0.0000   76.542   9.7232  ?   ?  0.000000 9.723162 
1 1 1    6   -1   49 o   41.424   11.153   22.884   10.825   22.884   10.825   0.0000   0.0000   41.424   11.153  ?   ?  0.000000 11.15289 
1 1 1    6   -1   50 o   42.163   10.289   23.580   9.8563   16.227   12.117   37.961   16.946   35.201   12.252   51.142   14.033 -15.94166 18.62859 
1 1 1    6    0    0 o  539.801   19.007  3352.79  234.841  3352.79  234.841   0.0000   0.0000  539.801   19.007  ?   ?  0.000000 19.00725 
1 1 1    6    0    1 o  526.464   18.600  3188.83  224.132  3188.83  224.132   0.0000   0.0000  526.464   18.600  ?   ?  0.000000 18.60027 
1 1 1    6    0    2 o  1161.35   26.637 15539.13  709.153 16407.48  1002.97 14671.04  1002.82  1190.03   36.809  1124.51   38.960 65.52075 53.59802 
1 1 1    6    0    3 o  746.219   25.092  6419.00  428.623  6419.00  428.623   0.0000   0.0000  746.219   25.092  ?   ?  0.000000 25.09158 
1 1 1    6    0    4 o  544.142   19.068  3406.97  237.490  3406.97  237.490   0.0000   0.0000  544.142   19.068  ?   ?  0.000000 19.06805 
1 1 1    6    0    5 o  922.128   30.388  9822.45  641.504  9822.45  641.504   0.0000   0.0000  922.128   30.388  ?   ?  0.000000 30.38800 
1 1 1    6    0    6 o  533.506   18.679  3274.73  228.094  3274.73  228.094   0.0000   0.0000  533.506   18.679  ?   ?  0.000000 18.67869 
1 1 1    6    0    7 o  560.034   19.396  3609.44  248.645  3609.44  248.645   0.0000   0.0000  560.034   19.396  ?   ?  0.000000 19.39646 
1 1 1    6    0    8 o  118.562   8.7158  162.090   23.524  162.090   23.524   0.0000   0.0000  118.562   8.7158  ?   ?  0.000000 8.715845 
1 1 1    6    0    9 o  501.417   12.439  2885.68  142.984  2872.01  201.745  2899.47  202.678  499.581   17.643  501.967   17.640 -2.385956 24.94928 
1 1 1    6    0   10 o  526.140   12.914  3178.17  155.758  3233.89  219.577  3121.74  220.979  530.013   18.098  520.674   18.543 9.338867 25.91125 
1 1 1    6    0   11 o  423.388   10.795  2058.74  104.687  1909.94  147.208  2210.98  148.907  407.324   15.795  438.400   14.838 -31.07599 21.67113 
1 1 1    6    0   12 o  177.291   6.5599  360.987   26.615  348.903   37.069  373.845   38.238  174.117   9.3209  180.253   9.2849 -6.135880 13.15634 
1 1 1    6    0   13 o  650.426   15.422  4866.17  229.955  4879.03  324.316  4853.15  326.103  649.794   21.803  648.022   21.983 1.771057 30.96169 
1 1 1    6    0   14 o   80.151   5.5344   74.018   10.107   64.387   13.977   84.572   14.631   74.449   8.3323   85.532   7.5390 -11.08284 11.23667 
1 1 1    6    0   16 o  1033.87   33.815 12405.74  800.357   0.0000   0.0000 12405.74  800.357  ?   ?   1033.87   33.815 0.000000 33.81457 
1 1 1    6    0   17 o  509.452   12.366  2978.61  144.418  2826.70  203.292  3133.37  205.197  495.634   17.922  521.940   17.173 -26.30670 24.82113 
1 1 1    6    0   18 o  490.616   17.132  2768.00  192.395   0.0000   0.0000  2768.00  192.395  ?   ?   490.616   17.132 0.000000 17.13245 
1 1 1    6    0   19 o  491.809   12.030  2775.12  135.634  2732.94  191.006  2818.03  192.635  487.516   17.117  495.068   16.999 -7.551697 24.12373 
1 1 1    6    0   20 o  791.544   18.328  7198.52  332.567  7005.24  469.536  7393.09  471.109  779.435   26.316  800.855   25.694 -21.42017 36.77890 
1 1 1    6    0   21 o  422.466   10.676  2048.85  103.314  2053.75  145.425  2043.87  146.802  422.656   15.033  421.622   15.213 1.034424 21.38769 
1 1 1    6    0   22 o  379.785   9.8329  1655.78   85.537  1566.37  120.289  1747.23  121.658  369.068   14.244  389.874   13.633 -20.80554 19.71674 
1 1 1    6    0   23 o  343.032   9.1343  1350.90   71.767  1235.60  100.859  1469.14  102.141  327.744   13.453  357.506   12.482 -29.76215 18.35135 
1 1 1    6    0   24 o  293.568   11.647  991.085   78.225  991.085   78.225   0.0000   0.0000  293.568   11.647  ?   ?  0.000000 11.64665 
1 1 1    6    0   25 o  362.421   13.468  1512.08  111.701  1512.08  111.701   0.0000   0.0000  362.421   13.468  ?   ?  0.000000 13.46793 
1 1 1    6    0   26 o  496.264   12.178  2831.80  138.540  2797.85  195.382  2866.13  196.473  492.186   17.343  498.187   17.229 -6.001495 24.44672 
1 1 1    6    0   27 o  284.914   8.1582  932.876   53.231  925.062   74.738  940.921   75.832  283.352   11.530  285.765   11.600 -2.413513 16.35526 
1 1 1    6    0   28 o  356.195   9.4695  1459.56   77.255  1480.20  108.811  1438.58  109.705  358.083   13.278  352.948   13.584 5.135254 18.99580 
1 1 1    6    0   29 o  296.770   11.991  1016.80   81.408   0.0000   0.0000  1016.80   81.408  ?   ?   296.770   11.991 0.000000 11.99072 
1 1 1    6    0   30 o  306.258   12.245  1084.11   85.794   0.0000   0.0000  1084.11   85.794  ?   ?   306.258   12.245 0.000000 12.24467 
1 1 1    6    0   31 o  316.997   8.7555  1157.28   63.565  1113.42   89.311  1202.30   90.490  310.144   12.588  322.383   12.267 -12.23911 17.57612 
1 1 1    6    0   32 o  320.737   8.8315  1185.70   64.874  1139.17   91.076  1233.61   92.431  313.451   12.701  326.297   12.379 -12.84653 17.73581 
1 1 1    6    0   33 o  269.092   7.9406  834.428   48.930  792.052   68.481  878.626   69.938  261.408   11.455  275.441   11.099 -14.03305 15.95016 
1 1 1    6    0   34 o  207.056   6.9784  493.884   33.077  486.034   46.099  502.213   47.486  204.894   9.8432  208.256   9.9755 -3.362091 14.01430 
1 1 1    6    0   35 o  279.526   8.1771  901.674   52.342  910.564   73.281  892.415   74.788  280.004   11.441  277.079   11.801 2.925018 16.43631 
1 1 1    6    0   36 o  125.114   6.2176  180.547   17.777  162.118   24.740  200.220   25.561  118.084   9.2121  131.424   8.5303 -13.34027 12.55500 
1 1 1    6    0   37 o   71.689   10.128   60.721   16.182   60.721   16.182   0.0000   0.0000   71.689   10.128  ?   ?  0.000000 10.12801 
1 1 1    6    0   38 o  117.774   8.9992  161.538   24.113  161.538   24.113   0.0000   0.0000  117.774   8.9992  ?   ?  0.000000 8.999159 
1 1 1    6    0   39 o  100.946   6.3996  118.011   14.733  117.642   20.866  118.377   20.806  100.249   9.1813  100.577   9.1230 -0.3285141 12.94319 
1 1 1    6    0   40 o  177.095   9.8228  367.260   39.722   0.0000   0.0000  367.260   39.722  ?   ?   177.095   9.8228 0.000000 9.822765 
1 1 1    6    0   41 o   24.009   8.8840   5.3159   6.4807   10.548   10.716   2.2988   8.1374   32.080   11.490   23.269   9.5448 8.811588 14.93720 
1 1 1    6    0   42 o   46.725   11.104   26.972   11.718   0.0000   0.0000   26.972   11.718  ?   ?    46.725   11.104 0.000000 11.10388 
1 1 1    6    0   43 o  146.535   10.235  257.091   34.165   0.0000   0.0000  257.091   34.165  ?   ?   146.535   10.235 0.000000 10.23479 
1 1 1    6    0   44 o   60.634   7.5480   43.855   10.265   29.307   13.157   66.488   16.411   48.095   11.979   73.929   9.9342 -25.83410 15.56211 
1 1 1    6    0   45 o  119.478   6.6328  168.085   18.096  155.964   23.748  184.866   27.943  113.700   9.1892  123.311   9.9699 -9.610985 13.55873 
1 1 1    6    0   46 o   53.432   8.7181   35.104   10.311   33.899   12.941   37.198   17.062   51.415   11.290   52.729   13.915 -1.313980 17.91879 
1 1 1    6    0   47 o   68.189   7.5829   56.191   11.653   74.788   14.836   26.230   18.830   78.348   8.3905   44.378   15.282 33.97011 17.43428 
1 1 1    6    0   48 o   25.677   9.8623   6.1742   8.1562   5.7916   9.9590   6.9534   14.214   26.844   10.721   30.681   12.603 -3.837196 16.54613 
1 1 1    6    0   49 o   24.272   10.111   3.1646   9.3243   3.1646   9.3243   0.0000   0.0000   24.272   10.111  ?   ?  0.000000 10.11071 
1 1 1    6    0   50 o   17.533   8.1951  -6.5347   8.1706  -6.5347   8.1706   0.0000   0.0000   17.533   8.1951  ?   ?  0.000000 8.195096 
1 1 1    6    1    0 o  838.887   27.885  8120.96  535.508  8120.96  535.508   0.0000   0.0000  838.887   27.885  ?   ?  0.000000 27.88482 
1 1 1    6    1    1 o  595.938   20.627  4088.24  281.377  4088.24  281.377   0.0000   0.0000  595.938   20.627  ?   ?  0.000000 20.62732 
1 1 1    6    1    2 o  516.428   12.906  3060.69  152.794  2860.13  215.811  3262.25  216.356  498.518   18.918  532.580   17.746 -34.06250 25.93857 
1 1 1    6    1    3 o  546.227   13.505  3424.49  169.114  3387.87  239.162  3461.11  239.163  542.586   19.258  548.451   19.051 -5.864075 27.08903 
1 1 1    6    1    4 o  1032.58   23.834 12272.11  564.173 10581.63  797.890 13962.35  797.832  955.495   36.493  1099.20   31.695 -143.7059 48.33561 
1 1 1    6    1    5 o  837.295   19.577  8058.29  375.769  7971.49  530.955  8145.38  531.880  831.115   27.907  840.192   27.652 -9.077393 39.28668 
1 1 1    6    1    6 o  1416.54   46.121 23381.27  1495.70 23381.27  1495.70   0.0000   0.0000  1416.54   46.121  ?   ?  0.000000 46.12090 
1 1 1    6    1    7 o  299.818   12.398  1033.29   85.028  1033.29   85.028   0.0000   0.0000  299.818   12.398  ?   ?  0.000000 12.39774 
1 1 1    6    1    8 o  1143.57   37.336 15171.43  977.465 15171.43  977.465   0.0000   0.0000  1143.57   37.336  ?   ?  0.000000 37.33552 
1 1 1    6    1    9 o  609.723   20.819  4282.07  290.565  4282.07  290.565   0.0000   0.0000  609.723   20.819  ?   ?  0.000000 20.81850 
1 1 1    6    1   10 o  729.840   24.387  6147.48  407.445  6147.48  407.445   0.0000   0.0000  729.840   24.387  ?   ?  0.000000 24.38666 
1 1 1    6    1   11 o  854.697   19.847  8410.46  388.862  8344.62  549.040  8476.74  550.833  848.963   28.250  855.704   28.118 -6.741333 39.85859 
1 1 1    6    1   12 o  184.160   6.7449  389.505   28.428  425.372   39.533  351.100   40.908  192.326   8.9914  174.591   10.266 17.73457 13.64686 
1 1 1    6    1   13 f  839.403   19.455  8121.47  374.365  7849.69  528.333  8395.54  530.537  822.306   28.068  850.758   27.238 -28.45184 39.11148 
1 1 1    6    1   14 o  508.549   17.613  2981.11  205.027  2981.11  205.027   0.0000   0.0000  508.549   17.613  ?   ?  0.000000 17.61307 
1 1 1    6    1   15 o  1175.25   26.874 15974.92  724.028 15827.87  1022.76 16122.64  1025.11  1163.82   38.387  1174.78   38.114 -10.95654 54.09499 
1 1 1    6    1   16 o  949.150   31.145 10437.82  676.767   0.0000   0.0000 10437.82  676.767  ?   ?   949.150   31.145 0.000000 31.14538 
1 1 1    6    1   17 o  930.518   30.495 10009.65  649.627   0.0000   0.0000 10009.65  649.627  ?   ?   930.518   30.495 0.000000 30.49490 
1 1 1    6    1   18 o  423.414   10.701  2057.89  103.786  2062.15  145.749  2053.50  147.824  423.557   15.034  422.648   15.282 0.9096375 21.43764 
1 1 1    6    1   19 o  713.391   16.688  5844.32  272.924  5877.59  384.982  5810.70  386.971  714.378   23.540  710.259   23.800 4.118591 33.47491 
1 1 1    6    1   20 o  843.057   19.451  8168.42  375.928  8027.42  530.701  8310.43  532.589  834.140   27.792  848.808   27.406 -14.66760 39.03209 
1 1 1    6    1   21 o  209.543   6.8642  504.012   32.929  466.534   45.902  543.749   47.265  201.423   9.9717  217.520   9.5014 -16.09714 13.77362 
1 1 1    6    1   22 o  312.838   8.5889  1123.35   61.538  1076.69   86.318  1171.58   87.757  306.034   12.329  319.280   12.011 -13.24542 17.21245 
1 1 1    6    1   23 f  481.194   11.850  2657.94  130.719  2658.42  184.115  2657.45  185.622  480.599   16.737  480.494   16.878 0.1043701 23.76932 
1 1 1    6    1   24 o  633.392   14.980  4611.68  217.515  4429.98  306.811  4795.30  308.420  619.456   21.639  644.674   20.897 -25.21857 30.08156 
1 1 1    6    1   25 f  170.142   8.9445  333.164   34.765  333.164   34.765   0.0000   0.0000  170.142   8.9445  ?   ?  0.000000 8.944519 
1 1 1    6    1   26 o  171.088   8.9812  337.015   35.102  337.015   35.102   0.0000   0.0000  171.088   8.9812  ?   ?  0.000000 8.981178 
1 1 1    6    1   27 o  184.612   6.6219  391.616   27.979  383.592   39.021  400.106   40.140  182.483   9.3591  186.373   9.4255 -3.890167 13.28279 
1 1 1    6    1   28 o  760.455   17.810  6697.87  310.482  6383.87  438.329  7014.06  439.851  737.709   25.959  774.060   24.820 -36.35059 35.91510 
1 1 1    6    1   29 o  205.451   6.9102  485.275   32.500  478.321   45.480  492.532   46.459  203.667   9.7695  206.669   9.8343 -3.002029 13.86206 
1 1 1    6    1   30 o  181.049   6.5984  376.962   27.340  345.612   38.154  410.051   39.198  173.010   9.6582  188.568   9.0944 -15.55795 13.26608 
1 1 1    6    1   31 o  450.466   16.243  2360.87  167.457   0.0000   0.0000  2360.87  167.457  ?   ?   450.466   16.243 0.000000 16.24253 
1 1 1    6    1   32 o  511.135   18.102  3058.87  211.779   0.0000   0.0000  3058.87  211.779  ?   ?   511.135   18.102 0.000000 18.10235 
1 1 1    6    1   33 o   66.042   6.3216   50.590   9.4540   47.778   13.106   53.641   13.651   63.719   9.2416   67.625   9.0309 -3.905357 12.92149 
1 1 1    6    1   34 o  136.477   6.1646  214.578   19.237  214.235   26.761  214.945   27.673  136.039   8.6254  136.221   8.9107 -0.1815186 12.40149 
1 1 1    6    1   35 o  185.951   6.7660  398.470   28.794  396.218   40.017  400.887   41.464  184.952   9.4696  185.981   9.7595 -1.029480 13.59861 
1 1 1    6    1   36 o  151.130   6.4199  263.336   22.192  257.070   31.083  269.851   31.694  148.869   9.1520  152.547   9.1044 -3.678207 12.90926 
1 1 1    6    1   37 o  194.729   9.6556  440.264   42.969  440.264   42.969   0.0000   0.0000  194.729   9.6556  ?   ?  0.000000 9.655613 
1 1 1    6    1   38 o  161.822   6.5851  302.312   24.378  307.939   34.063  296.404   34.903  162.784   9.1649  159.594   9.5840 3.189758 13.26081 
1 1 1    6    1   40 o  138.461   6.4260  221.985   20.341  209.604   28.244  235.327   29.321  133.806   9.2649  141.876   9.0623 -8.070236 12.96010 
1 1 1    6    1   41 f  188.374   10.175  418.397   43.777   0.0000   0.0000  418.397   43.777  ?   ?   188.374   10.175 0.000000 10.17513 
1 1 1    6    1   42 o  136.072   6.6432  215.655   20.660  206.732   27.586  227.053   31.178  132.281   9.1532  138.314   9.8985 -6.033554 13.48192 
1 1 1    6    1   43 o   76.648   11.740   72.254   19.972   0.0000   0.0000   72.254   19.972  ?   ?    76.648   11.740 0.000000 11.73983 
1 1 1    6    1   44 f   85.104   11.270   89.112   21.447   0.0000   0.0000   89.112   21.447  ?   ?    85.104   11.270 0.000000 11.26955 
1 1 1    6    1   45 o   74.092   7.3126   65.361   12.259   58.904   15.693   75.471   19.636   69.099   10.214   77.769   11.348 -8.670204 15.26785 
1 1 1    6    1   46 f  143.126   6.6978  242.237   21.915  235.413   29.249  250.972   33.092  139.205   9.2173  142.884   10.169 -3.679169 13.72475 
1 1 1    6    1   47 o  138.285   6.7293  227.114   21.269  198.540   28.405  263.577   32.087  126.774   9.8511  146.397   9.6141 -19.62306 13.76498 
1 1 1    6    1   48 o   73.889   7.2072   65.829   12.053   63.909   15.720   68.569   18.776   71.305   9.8821   72.711   11.658 -1.406677 15.28273 
1 1 1    6    1   49 o   32.159   9.7329   13.223   7.7878   10.717   9.4773   18.433   13.666   30.164   10.805   37.497   13.014 -7.333561 16.91491 
1 1 1    6    1   50 o   30.265   9.9937   11.530   8.0528   15.361   10.057   4.6873   13.442   34.256   11.161   28.334   11.991 5.922060 16.38139 
1 1 1    6    2    0 o  749.397   25.142  6474.31  431.316  6474.31  431.316   0.0000   0.0000  749.397   25.142  ?   ?  0.000000 25.14198 
1 1 1    6    2    1 o  693.286   23.465  5537.90  372.398  5537.90  372.398   0.0000   0.0000  693.286   23.465  ?   ?  0.000000 23.46508 
1 1 1    6    2    2 o  331.120   9.4382  1258.57   71.570  1151.23  101.253  1365.75  101.176  316.381   13.995  344.738   12.825 -28.35651 18.98253 
1 1 1    6    2    3 o  484.343   12.299  2693.63  136.454  2648.93  192.706  2738.59  193.244  479.866   17.547  487.954   17.303 -8.088287 24.64329 
1 1 1    6    2    4 o  440.793   11.440  2230.74  115.507  2005.75  163.270  2456.18  163.433  417.518   17.094  462.246   15.445 -44.72827 23.03804 
1 1 1    6    2    5 o  408.181   10.838  1912.74  101.329  1985.24  143.364  1840.38  143.237  415.551   15.074  400.034   15.649 15.51663 21.72873 
1 1 1    6    2    6 o  999.614   23.104 11498.39  529.446 11666.67  748.242 11329.64  749.259  1004.46   32.538  989.685   33.071 14.77319 46.39371 
1 1 1    6    2    7 o  541.941   13.368  3371.01  166.080  3328.02  234.350  3414.38  235.397  537.768   19.040  544.727   18.879 -6.958923 26.81276 
1 1 1    6    2    8 o  265.836   11.594  812.432   70.486  812.432   70.486   0.0000   0.0000  265.836   11.594  ?   ?  0.000000 11.59412 
1 1 1    6    2    9 o  282.350   11.895  916.530   76.820  916.530   76.820   0.0000   0.0000  282.350   11.895  ?   ?  0.000000 11.89488 
1 1 1    6    2   10 o  208.733   10.194  501.104   48.633  501.104   48.633   0.0000   0.0000  208.733   10.194  ?   ?  0.000000 10.19419 
1 1 1    6    2   11 o  229.083   10.492  603.548   54.955  603.548   54.955   0.0000   0.0000  229.083   10.492  ?   ?  0.000000 10.49230 
1 1 1    6    2   12 o  895.644   20.754  9249.62  426.134  9172.59  601.428  9327.27  603.868  888.728   29.561  896.249   29.431 -7.521423 41.71373 
1 1 1    6    2   13 f  659.315   15.660  5000.86  236.696  5004.80  333.495  4996.87  335.997  658.012   22.140  657.443   22.326 0.5686646 31.44228 
1 1 1    6    2   14 o  588.790   20.016  4000.99  269.776  4000.99  269.776   0.0000   0.0000  588.790   20.016  ?   ?  0.000000 20.01590 
1 1 1    6    2   15 o  754.432   17.614  6548.97  304.629  6471.02  429.453  6627.91  432.181  748.052   25.078  757.113   24.934 -9.061462 35.36449 
1 1 1    6    2   16 o   79.964   8.2349   74.118   14.880   0.0000   0.0000   74.118   14.880  ?   ?    79.964   8.2349 0.000000 8.234855 
1 1 1    6    2   17 o  159.558   9.0477  292.941   32.959   0.0000   0.0000  292.941   32.959  ?   ?   159.558   9.0477 0.000000 9.047732 
1 1 1    6    2   18 o  438.951   15.740  2215.13  158.126   0.0000   0.0000  2215.13  158.126  ?   ?   438.951   15.740 0.000000 15.73954 
1 1 1    6    2   19 o  696.618   16.282  5572.24  260.010  5389.68  366.459  5757.32  368.974  684.069   23.403  707.127   22.791 -23.05841 32.66689 
1 1 1    6    2   20 o  132.703   5.9083  202.301   17.929  206.856   24.776  197.294   25.977  134.063   8.0995  130.872   8.7079 3.190659 11.89240 
1 1 1    6    2   21 o  344.411   9.1537  1361.49   72.208  1268.67  101.206  1457.73  103.055  332.193   13.317  356.172   12.642 -23.97830 18.36148 
1 1 1    6    2   22 o  465.254   11.534  2484.07  123.019  2499.41  173.034  2468.39  174.931  466.138   16.217  463.204   16.500 2.934143 23.13563 
1 1 1    6    2   23 o  352.266   9.3466  1424.68   75.412  1422.19  105.827  1427.26  107.488  351.677   13.150  352.288   13.334 -0.6107178 18.72709 
1 1 1    6    2   24 o  511.972   12.485  3010.54  146.533  2991.94  206.344  3029.46  208.126  509.565   17.691  512.747   17.733 -3.182007 25.04842 
1 1 1    6    2   25 o  689.418   16.188  5472.17  255.848  5250.51  360.928  5696.05  362.726  673.290   23.420  701.560   22.583 -28.26990 32.53418 
1 1 1    6    2   26 o  290.736   11.614  973.270   77.250  973.270   77.250   0.0000   0.0000  290.736   11.614  ?   ?  0.000000 11.61378 
1 1 1    6    2   27 o  193.539   9.4296  431.408   41.711  431.408   41.711   0.0000   0.0000  193.539   9.4296  ?   ?  0.000000 9.429624 
1 1 1    6    2   28 o  570.804   13.750  3758.21  179.926  3647.38  253.617  3870.52  255.298  560.109   19.783  577.195   19.321 -17.08496 27.65278 
1 1 1    6    2   29 o   63.938   6.1024   47.353   8.8361   38.243   12.036   58.004   13.014   56.892   9.5674   70.573   8.1963 -13.68024 12.59821 
1 1 1    6    2   30 o  567.386   13.694  3721.83  178.115  3529.32  250.938  3917.30  252.860  549.543   19.952  579.479   19.060 -29.93585 27.59319 
1 1 1    6    2   31 o  272.070   8.0005  852.055   49.845  859.679   69.684  844.067   71.328  272.743   11.169  270.175   11.543 2.567322 16.06175 
1 1 1    6    2   32 f  203.112   10.000  476.952   46.420   0.0000   0.0000  476.952   46.420  ?   ?   203.112   10.000 0.000000 10.00018 
1 1 1    6    2   33 o  105.451   8.6603  128.995   20.751   0.0000   0.0000  128.995   20.751  ?   ?   105.451   8.6603 0.000000 8.660317 
1 1 1    6    2   34 o  223.716   7.2509  576.701   37.138  567.127   51.614  586.978   53.476  221.280   10.202  225.084   10.392 -3.803970 14.56285 
1 1 1    6    2   35 o  164.596   6.5427  312.199   24.638  310.935   34.293  313.549   35.421  163.841   9.1669  164.480   9.4336 -0.6390228 13.15389 
1 1 1    6    2   36 o  145.119   8.9494  244.208   29.628  244.208   29.628   0.0000   0.0000  145.119   8.9494  ?   ?  0.000000 8.949389 
1 1 1    6    2   37 o   46.020   7.9219   25.129   8.0560   33.098   11.449   17.314   11.338   52.618   9.8531   38.494   11.763 14.12395 15.34422 
1 1 1    6    2   38 o  167.202   9.6585  325.345   36.864   0.0000   0.0000  325.345   36.864  ?   ?   167.202   9.6585 0.000000 9.658541 
1 1 1    6    2   39 o  202.371   7.0591  473.687   32.699  471.103   45.196  476.525   47.366  200.969   9.8400  201.971   10.264 -1.002716 14.21858 
1 1 1    6    2   40 o  121.911   8.8587  173.871   24.589  173.871   24.589   0.0000   0.0000  121.911   8.8587  ?   ?  0.000000 8.858729 
1 1 1    6    2   41 o   35.982   11.656   15.000   10.979   15.000   10.979   0.0000   0.0000   35.982   11.656  ?   ?  0.000000 11.65608 
1 1 1    6    2   42 o  158.876   6.7792  294.041   24.634  283.795   33.116  306.736   36.860  154.955   9.3661  160.753   10.053 -5.797607 13.73973 
1 1 1    6    2   43 o   50.310   8.7730   30.666   9.7505   26.217   12.200   38.535   16.224   45.779   11.610   55.169   13.036 -9.390419 17.45635 
1 1 1    6    2   44 o   28.937   10.001   9.2872   8.0664   3.4506   9.8260   21.350   14.126   25.655   10.502   41.503   13.200 -15.84874 16.86793 
1 1 1    6    2   45 o   79.491   11.006   78.471   19.518   0.0000   0.0000   78.471   19.518  ?   ?    79.491   11.006 0.000000 11.00559 
1 1 1    6    2   46 o  132.489   6.6998  207.676   20.283  191.993   26.633  229.336   31.297  125.564   9.3187  136.631   10.063 -11.06737 13.71485 
1 1 1    6    2   47 o   59.674   8.1100   43.476   10.808   37.484   13.504   54.152   18.026   53.858   11.298   64.154   12.706 -10.29624 17.00285 
1 1 1    6    2   48 o   59.390   8.2234   43.378   10.896   31.869   13.683   63.327   18.014   48.856   12.243   69.810   11.668 -20.95419 16.91203 
1 1 1    6    2   49 o   75.242   7.4686   69.039   12.713   58.102   16.081   87.268   20.760   66.812   10.872   81.659   11.400 -14.84672 15.75335 
1 1 1    6    2   50 o   29.120   10.223   10.213   8.4468   4.2160   10.179   23.475   15.137   25.583   10.602   40.959   13.707 -15.37653 17.32881 
1 1 1    6    3    0 o  972.243   31.975 10928.67  711.699 10928.67  711.699   0.0000   0.0000  972.243   31.975  ?   ?  0.000000 31.97521 
1 1 1    6    3    1 o  260.570   11.633  780.582   69.314  780.582   69.314   0.0000   0.0000  260.570   11.633  ?   ?  0.000000 11.63309 
1 1 1    6    3    2 o  632.027   15.244  4586.60  220.863  4601.38  312.245  4571.80  312.450  632.133   21.579  630.085   21.663 2.048645 30.57689 
1 1 1    6    3    3 o  292.822   8.7766  984.271   58.849  1016.65   83.316  952.038   83.134  297.401   12.247  287.752   12.633 9.648621 17.59504 
1 1 1    6    3    4 o  1316.07   30.083 19986.51  907.608 20050.33  1283.28 19922.63  1283.82  1313.07   42.689  1308.81   42.847 4.261719 60.48256 
1 1 1    6    3    5 o  313.324   9.1190  1126.91   65.430  1134.94   92.427  1118.85   92.638  314.213   12.859  311.965   12.982 2.247498 18.27211 
1 1 1    6    3    6 o  364.736   10.038  1527.14   83.848  1556.44  118.649  1497.90  118.510  367.955   14.092  360.940   14.351 7.015350 20.11323 
1 1 1    6    3    7 o  1117.24   25.722 14380.71  658.806 15129.64  931.124 13629.96  932.261  1142.77   35.586  1083.93   37.574 58.83716 51.75136 
1 1 1    6    3    8 o  1432.36   32.693 23723.76  1073.52 23837.38  1517.45 23609.92  1518.91  1428.76   46.391  1421.76   46.665 6.994995 65.80117 
1 1 1    6    3    9 o  187.819   7.0735  405.096   30.402  413.813   42.691  396.127   43.305  189.668   9.8521  185.533   10.221 4.134674 14.19626 
1 1 1    6    3   10 f  784.210   26.131  7106.02  469.119  7106.02  469.119   0.0000   0.0000  784.210   26.131  ?   ?  0.000000 26.13115 
1 1 1    6    3   11 o  1066.21   35.015 13235.29  854.695 13235.29  854.695   0.0000   0.0000  1066.21   35.015  ?   ?  0.000000 35.01542 
1 1 1    6    3   12 o  433.092   15.650  2160.17  155.122  2160.17  155.122   0.0000   0.0000  433.092   15.650  ?   ?  0.000000 15.64982 
1 1 1    6    3   13 o  797.664   26.489  7377.97  483.714  7377.97  483.714   0.0000   0.0000  797.664   26.489  ?   ?  0.000000 26.48939 
1 1 1    6    3   14 o  230.748   7.3659  611.392   38.914  571.537   53.921  654.713   56.216  222.872   10.584  238.595   10.302 -15.72281 14.77000 
1 1 1    6    3   15 f  517.529   18.144  3085.89  214.932   0.0000   0.0000  3085.89  214.932  ?   ?   517.529   18.144 0.000000 18.14427 
1 1 1    6    3   16 o  687.069   16.231  5424.48  255.653  5557.28  359.949  5289.30  363.168  694.243   22.647  677.138   23.431 17.10510 32.58665 
1 1 1    6    3   17 o  667.189   15.684  5112.03  239.883  4956.58  337.635  5270.48  340.879  655.929   22.487  676.474   22.010 -20.54498 31.46638 
1 1 1    6    3   18 o  330.850   12.901  1258.01   97.662   0.0000   0.0000  1258.01   97.662  ?   ?   330.850   12.901 0.000000 12.90113 
1 1 1    6    3   19 o  862.950   28.389  8591.13  560.851   0.0000   0.0000  8591.13  560.851  ?   ?   862.950   28.389 0.000000 28.38930 
1 1 1    6    3   20 f  511.537   17.821  3009.80  208.667   0.0000   0.0000  3009.80  208.667  ?   ?   511.537   17.821 0.000000 17.82143 
1 1 1    6    3   21 o  739.752   17.241  6287.38  292.385  6186.76  412.195  6389.28  414.806  732.508   24.581  744.457   24.338 -11.94843 34.59192 
1 1 1    6    3   22 o  488.092   12.056  2734.31  134.897  2874.55  189.620  2590.62  191.948  499.885   16.570  474.405   17.681 25.47995 24.23133 
1 1 1    6    3   23 o  344.348   9.2023  1361.37   72.578  1329.24  101.618  1394.81  103.694  339.974   13.063  348.275   13.011 -8.301239 18.43672 
1 1 1    6    3   24 o  639.838   15.142  4707.08  222.107  4625.02  313.031  4790.28  315.195  632.864   21.608  644.134   21.375 -11.27051 30.39403 
1 1 1    6    3   25 o  932.039   30.724 10132.97  655.560 10132.97  655.560   0.0000   0.0000  932.039   30.724  ?   ?  0.000000 30.72368 
1 1 1    6    3   26 o  310.419   8.6025  1107.19   61.158  1057.57   85.592  1158.96   87.417  302.981   12.349  317.233   12.042 -14.25204 17.24852 
1 1 1    6    3   27 o   78.219   5.8406   70.586   10.397   78.084   14.348   62.295   15.088   82.108   7.7129   73.060   9.2128 9.047684 12.01522 
1 1 1    6    3   28 o  291.814   11.675  982.159   77.944  982.159   77.944   0.0000   0.0000  291.814   11.675  ?   ?  0.000000 11.67489 
1 1 1    6    3   29 f  662.077   22.487  5132.88  340.803  5132.88  340.803   0.0000   0.0000  662.077   22.487  ?   ?  0.000000 22.48672 
1 1 1    6    3   30 o  177.274   6.5452  361.420   26.553  331.786   36.770  393.716   38.386  169.516   9.5001  184.758   9.0909 -15.24156 13.14905 
1 1 1    6    3   31 o  413.546   10.545  1973.25   99.891  1788.50  140.116  2164.21  142.448  392.148   15.617  431.888   14.408 -39.73962 21.24815 
1 1 1    6    3   32 o  385.146   10.044  1712.28   88.609  1633.46  124.153  1794.12  126.505  374.753   14.479  392.934   14.067 -18.18088 20.18674 
1 1 1    6    3   33 o  255.968   11.218  759.283   65.667   0.0000   0.0000  759.283   65.667  ?   ?   255.968   11.218 0.000000 11.21811 
1 1 1    6    3   34 o  231.333   10.706  620.410   56.622   0.0000   0.0000  620.410   56.622  ?   ?   231.333   10.706 0.000000 10.70609 
1 1 1    6    3   35 o  246.508   7.6375  700.814   43.108  699.113   59.856  702.648   62.135  245.497   10.661  246.012   11.046 -0.5141754 15.35135 
1 1 1    6    3   36 o  135.816   6.3222  212.730   19.630  207.964   27.268  217.859   28.283  133.873   8.9361  137.012   9.0553 -3.139282 12.72217 
1 1 1    6    3   37 o  181.085   6.7827  378.388   28.107  392.924   39.020  362.713   40.522  184.007   9.2802  176.583   10.052 7.423813 13.68058 
1 1 1    6    3   38 o  103.244   6.2865  123.259   14.808  116.545   20.623  130.404   21.276   99.894   9.1058  105.762   8.8567 -5.867889 12.70259 
1 1 1    6    3   39 f  172.715   6.7443  344.939   26.652  359.774   36.784  328.543   38.670  175.754   9.1612  167.639   10.109 8.114914 13.64285 
1 1 1    6    3   41 o  110.608   8.7933  143.898   22.113  143.898   22.113   0.0000   0.0000  110.608   8.7933  ?   ?  0.000000 8.793287 
1 1 1    6    3   42 o   83.870   9.0954   83.648   17.208   83.648   17.208   0.0000   0.0000   83.870   9.0954  ?   ?  0.000000 9.095417 
1 1 1    6    3   43 o   41.937   9.1056   21.566   8.5025   25.243   11.003   16.115   13.396   45.050   10.795   37.478   12.891 7.571739 16.81372 
1 1 1    6    3   44 o   32.814   9.9081   13.082   8.0773   10.655   9.9097   17.886   13.943   31.247   11.064   38.776   13.155 -7.528870 17.18952 
1 1 1    6    3   45 o   46.943   13.737   28.742   15.721   0.0000   0.0000   28.742   15.721  ?   ?    46.943   13.737 0.000000 13.73710 
1 1 1    6    3   46 o  129.047   10.664  206.458   31.266   0.0000   0.0000  206.458   31.266  ?   ?   129.047   10.664 0.000000 10.66385 
1 1 1    6    3   47 o  116.253   10.547  168.795   27.802   0.0000   0.0000  168.795   27.802  ?   ?   116.253   10.547 0.000000 10.54697 
1 1 1    6    3   48 o   56.896   8.2633   39.904   10.463   37.400   13.009   44.490   17.607   53.709   10.938   57.015   13.652 -3.305264 17.49303 
1 1 1    6    3   49 o   55.555   8.1171   38.319   10.033   33.038   12.748   46.913   16.262   49.738   11.421   58.808   12.451 -9.070366 16.89602 
1 1 1    6    3   50 o   58.079   8.3471   42.213   10.795   36.260   13.399   53.222   18.221   51.828   11.571   61.732   13.270 -9.904236 17.60637 
1 1 1    6    4    0 o  468.929   16.895  2529.16  181.322  2529.16  181.322   0.0000   0.0000  468.929   16.895  ?   ?  0.000000 16.89490 
1 1 1    6    4    1 o  562.571   19.569  3642.42  251.989  3642.42  251.989   0.0000   0.0000  562.571   19.569  ?   ?  0.000000 19.56892 
1 1 1    6    4    2 o  974.687   32.070 10984.85  715.598 10984.85  715.598   0.0000   0.0000  974.687   32.070  ?   ?  0.000000 32.06980 
1 1 1    6    4    3 o  865.217   20.173  8606.80  400.133  8515.12  565.772  8698.54  565.973  858.774   28.779  868.049   28.480 -9.274414 40.48890 
1 1 1    6    4    4 o  1209.62   27.710 16867.83  768.411 17049.15  1086.83 16686.59  1086.56  1212.05   39.166  1198.92   39.588 13.12988 55.68836 
1 1 1    6    4    5 o  1315.27   30.071 19962.80  906.709 20299.46  1282.06 19625.90  1282.50  1321.30   42.381  1298.84   43.133 22.45825 60.46959 
1 1 1    6    4    6 o  1774.00   40.425 36523.38  1644.02 36615.12  2324.75 36431.60  2325.24  1764.21   57.558  1759.65   57.720 4.558105 81.51460 
1 1 1    6    4    7 o  978.409   22.649 11017.87  507.998 11060.66  718.508 10975.10  718.328  977.771   32.098  973.945   32.217 3.826294 45.47808 
1 1 1    6    4    8 o  970.435   22.476 10841.39  500.022 10884.03  706.502 10798.60  707.777  969.729   31.824  965.857   32.010 3.871704 45.13749 
1 1 1    6    4    9 o  1493.98   34.105 25866.01  1168.04 25555.55  1650.93 26177.17  1652.78  1475.77   48.866  1494.01   48.321 -18.24207 68.72265 
1 1 1    6    4   10 o  609.146   14.762  4263.23  206.139  4466.85  290.869  4057.77  292.184  622.524   20.409  593.115   21.525 29.40985 29.66242 
1 1 1    6    4   11 o  449.328   16.241  2324.99  167.019  2324.99  167.019   0.0000   0.0000  449.328   16.241  ?   ?  0.000000 16.24123 
1 1 1    6    4   12 o  844.738   28.046  8281.22  542.358  8281.22  542.358   0.0000   0.0000  844.738   28.046  ?   ?  0.000000 28.04575 
1 1 1    6    4   13 o  261.827   11.167  788.655   66.873  788.655   66.873   0.0000   0.0000  261.827   11.167  ?   ?  0.000000 11.16700 
1 1 1    6    4   15 o  433.479   11.035  2158.17  109.570  2147.81  153.251  2168.99  156.719  432.012   15.499  434.109   15.774 -2.096619 22.11452 
1 1 1    6    4   16 o  257.085   7.7863  758.679   45.836  770.090   63.342  746.135   66.410  258.847   10.698  254.734   11.401 4.112823 15.63413 
1 1 1    6    4   17 o  724.409   16.912  6027.87  280.844  5868.27  395.154  6190.77  399.225  713.556   24.192  732.988   23.790 -19.43225 33.92955 
1 1 1    6    4   18 o  1123.90   25.664 14542.74  661.235 14569.48  933.158 14515.78  937.111  1121.88   36.331  1119.74   36.556 2.139404 51.53938 
1 1 1    6    4   19 o  178.897   6.4939  367.428   26.588  350.386   36.399  386.923   38.931  174.551   9.1281  183.441   9.2878 -8.888977 13.02251 
1 1 1    6    4   20 o  133.803   8.8229  206.219   26.912   0.0000   0.0000  206.219   26.912  ?   ?   133.803   8.8229 0.000000 8.822879 
1 1 1    6    4   21 o  880.924   28.994  8965.58  584.730   0.0000   0.0000  8965.58  584.730  ?   ?   880.924   28.994 0.000000 28.99410 
1 1 1    6    4   22 o  598.617   14.264  4115.30  195.749  4039.27  275.379  4192.94  278.305  592.135   20.317  603.331   20.150 -11.19592 28.61463 
1 1 1    6    4   23 o  126.984   5.9652  185.311   17.316  199.521   23.844  169.451   25.190  131.650   7.9375  121.187   9.1343 10.46220 12.10120 
1 1 1    6    4   24 o  735.857   17.216  6232.69  290.424  6193.80  409.357  6272.09  412.099  731.610   24.442  736.222   24.451 -4.611755 34.57247 
1 1 1    6    4   25 o  351.311   9.3864  1417.97   75.527  1441.90  105.706  1393.01  107.953  353.883   13.052  347.760   13.567 6.122894 18.82627 
1 1 1    6    4   26 o  643.923   15.345  4779.01  226.519  4919.71  319.109  4636.11  321.598  651.298   21.402  631.933   22.234 19.36499 30.86090 
1 1 1    6    4   27 o  271.258   7.9879  845.701   49.618  902.267   69.284  786.141   71.093  279.880   10.819  261.080   11.910 18.80005 16.08998 
1 1 1    6    4   28 o  305.491   8.5680  1073.31   59.944  1075.96   83.773  1070.52   85.812  305.380   11.990  304.550   12.316 0.8292847 17.18862 
1 1 1    6    4   29 o   90.511   8.0510   94.893   16.531   94.893   16.531   0.0000   0.0000   90.511   8.0510  ?   ?  0.000000 8.050983 
1 1 1    6    4   30 o  313.722   12.242  1137.88   87.876  1137.88   87.876   0.0000   0.0000  313.722   12.242  ?   ?  0.000000 12.24218 
1 1 1    6    4   31 o  111.955   5.9110  144.343   15.117  120.484   20.608  172.136   22.242  101.918   8.9099  122.073   7.9921 -20.15439 11.96910 
1 1 1    6    4   32 o  290.712   8.2978  973.797   55.244  908.503   76.871  1043.54   79.445  279.983   12.004  300.221   11.565 -20.23718 16.66887 
1 1 1    6    4   33 o  141.419   6.2692  230.349   20.274  235.433   28.035  224.776   29.354  142.672   8.6117  139.297   9.2446 3.374924 12.63422 
1 1 1    6    4   34 o   79.398   9.0374   73.664   16.157   0.0000   0.0000   73.664   16.157  ?   ?    79.398   9.0374 0.000000 9.037411 
1 1 1    6    4   36 o  170.756   6.6356  336.206   25.926  330.766   35.809  342.199   37.584  168.886   9.2848  171.724   9.5851 -2.837830 13.34473 
1 1 1    6    4   37 o   14.509   6.8354  -6.5232   5.8815   0.0000   0.0000  -6.5232   5.8815  ?   ?    14.509   6.8354 0.000000 6.835429 
1 1 1    6    4   38 o  158.793   6.5993  291.212   23.971  315.353   33.032  264.356   34.840  164.789   8.7756  150.495   10.158 14.29446 13.42361 
1 1 1    6    4   39 o  201.598   7.0865  470.278   32.700  468.055   45.056  472.753   47.532  200.246   9.8452  201.062   10.347 -0.8164215 14.28248 
1 1 1    6    4   40 o  153.787   6.7161  274.152   23.621  288.797   31.715  255.909   35.397  157.215   8.8352  147.362   10.548 9.852676 13.75922 
1 1 1    6    4   41 o  112.443   6.5890  147.093   16.910  127.548   22.199  174.113   26.101  103.861   9.4261  121.461   9.4481 -17.60030 13.34605 
1 1 1    6    4   42 o   93.050   6.7406  101.228   14.281   93.722   18.558  112.128   22.363   88.743   9.2580   96.770   10.236 -8.027527 13.80150 
1 1 1    6    4   43 f  113.796   8.9050  153.979   23.046  153.979   23.046   0.0000   0.0000  113.796   8.9050  ?   ?  0.000000 8.904995 
1 1 1    6    4   44 o   25.600   9.4462   6.3967   7.3180   3.5627   8.7847   12.823   13.228   24.653   9.9903   34.733   12.720 -10.07980 16.17390 
1 1 1    6    4   45 o  162.074   6.8878  309.833   25.533  280.055   34.024  348.219   38.631  151.876   9.8251  169.241   10.002 -17.36504 14.02016 
1 1 1    6    4   46 o   89.553   6.8488   95.330   13.954   84.793   17.922  111.550   22.236   83.022   9.5926   94.806   10.401 -11.78367 14.14950 
1 1 1    6    4   47 o   86.245   11.658   95.050   22.459   0.0000   0.0000   95.050   22.459  ?   ?    86.245   11.658 0.000000 11.65750 
1 1 1    6    4   48 o   42.991   14.078   25.053   15.992   0.0000   0.0000   25.053   15.992  ?   ?    42.991   14.078 0.000000 14.07761 
1 1 1    6    4   49 o   22.289   9.0930   3.1780   7.3353  -1.3097   8.7532   13.763   13.443   20.930   9.2569   34.065   12.758 -13.13425 15.76253 
1 1 1    6    4   50 o   32.204   9.8964   13.370   8.0112   16.085   9.9471   8.3571   13.515   34.973   11.071   30.477   12.376 4.495981 16.60566 
1 1 1    6    5    0 o  1312.25   42.792 20043.62  1285.59 20043.62  1285.59   0.0000   0.0000  1312.25   42.792  ?   ?  0.000000 42.79248 
1 1 1    6    5    1 o  541.034   18.939  3368.51  234.539  3368.51  234.539   0.0000   0.0000  541.034   18.939  ?   ?  0.000000 18.93915 
1 1 1    6    5    2 o  580.390   20.083  3877.45  266.809  3877.45  266.809   0.0000   0.0000  580.390   20.083  ?   ?  0.000000 20.08337 
1 1 1    6    5    3 o  1535.22   50.055 27554.03  1759.29 27554.03  1759.29   0.0000   0.0000  1535.22   50.055  ?   ?  0.000000 50.05499 
1 1 1    6    5    4 o  510.134   12.778  2988.45  149.318  2930.32  211.144  3046.61  211.191  504.651   18.281  514.617   17.929 -9.965332 25.60577 
1 1 1    6    5    5 o  991.183   22.916 11306.87  520.706 11469.18  736.525 11144.69  736.254  995.768   32.308  981.438   32.770 14.32996 46.01794 
1 1 1    6    5    6 o  974.400   22.563 10927.49  504.002 10922.25  712.641 10932.72  712.891  971.639   32.038  972.107   32.033 -0.4675293 45.30512 
1 1 1    6    5    7 o  971.140   32.014 10915.75  711.755 10915.75  711.755   0.0000   0.0000  971.140   32.014  ?   ?  0.000000 32.01427 
1 1 1    6    5    8 f  1298.56   29.737 19485.27  885.251 19483.38  1251.97 19487.15  1251.90  1292.53   42.310  1292.66   42.303 -0.1286621 59.83022 
1 1 1    6    5    9 o  1101.32   25.350 13994.18  640.028 13847.18  904.397 14141.66  905.877  1091.25   36.202  1102.95   35.875 -11.69556 50.96706 
1 1 1    6    5   10 o  1064.08   24.540 13070.39  598.629 12936.04  845.460 13205.46  847.723  1054.20   35.033  1065.26   34.760 -11.05884 49.35131 
1 1 1    6    5   11 f  619.555   21.216  4432.62  300.889  4432.62  300.889   0.0000   0.0000  619.555   21.216  ?   ?  0.000000 21.21623 
1 1 1    6    5   12 o  459.781   11.727  2429.67  123.502  2482.71  173.678  2375.41  175.656  464.187   16.347  453.950   16.909 10.23749 23.51866 
1 1 1    6    5   13 o  307.052   12.341  1084.81   86.692  1084.81   86.692   0.0000   0.0000  307.052   12.341  ?   ?  0.000000 12.34114 
1 1 1    6    5   14 o  566.266   19.424  3697.66  251.782  3697.66  251.782   0.0000   0.0000  566.266   19.424  ?   ?  0.000000 19.42446 
1 1 1    6    5   15 o  537.176   18.491  3323.33  227.370  3323.33  227.370   0.0000   0.0000  537.176   18.491  ?   ?  0.000000 18.49117 
1 1 1    6    5   16 o  453.093   11.422  2357.21  118.543  2358.02  165.627  2356.35  169.739  452.795   15.981  452.595   16.387 0.2002563 22.88933 
1 1 1    6    5   17 o  126.198   5.9341  182.995   17.119  148.748   23.124  224.532   25.466  113.533   8.9572  139.701   7.9851 -26.16775 11.99974 
1 1 1    6    5   18 o  167.492   6.4146  322.118   24.585  314.508   33.398  331.120   36.322  165.367   8.8420  169.656   9.3754 -4.288971 12.88719 
1 1 1    6    5   19 o  389.686   10.051  1742.98   89.712  1655.53  124.814  1836.45  129.034  379.501   14.373  399.747   14.103 -20.24643 20.13602 
1 1 1    6    5   20 o  647.769   15.254  4818.06  226.525  4645.80  318.262  4994.93  322.489  635.120   21.892  658.650   21.386 -23.52997 30.60432 
1 1 1    6    5   21 o  553.128   19.128  3521.88  242.175   0.0000   0.0000  3521.88  242.175  ?   ?   553.128   19.128 0.000000 19.12752 
1 1 1    6    5   22 o  156.664   9.2554  282.542   33.092   0.0000   0.0000  282.542   33.092  ?   ?   156.664   9.2554 0.000000 9.255393 
1 1 1    6    5   23 o  254.892   7.6658  745.890   44.742  720.951   61.973  773.042   64.663  250.388   10.822  259.286   10.903 -8.898178 15.36219 
1 1 1    6    5   24 o  258.080   7.7457  764.821   45.774  776.804   63.502  751.860   66.042  259.887   10.681  255.621   11.298 4.265991 15.54789 
1 1 1    6    5   25 o  449.141   11.253  2319.45  115.777  2251.31  162.308  2390.02  165.197  441.780   16.053  455.238   15.854 -13.45837 22.56183 
1 1 1    6    5   26 o  572.138   13.822  3769.86  181.291  3827.50  254.951  3710.90  257.843  574.872   19.373  565.875   19.907 8.997131 27.77825 
1 1 1    6    5   27 o  443.977   11.265  2269.57  114.564  2400.95  160.695  2133.79  163.374  455.773   15.402  429.339   16.631 26.43466 22.66708 
1 1 1    6    5   28 o   16.428   6.5088   1.6294   3.6426   3.9600   5.5181  -0.1706   4.8494   21.727   8.1662   16.749   7.1494 4.978670 10.85360 
1 1 1    6    5   29 o  221.929   7.2265  566.403   36.717  588.458   50.848  542.374   53.074  225.901   9.8424  216.735   10.715 9.166275 14.54948 
1 1 1    6    5   30 o   47.575   8.6477   26.841   9.0841   26.841   9.0841   0.0000   0.0000   47.575   8.6477  ?   ?  0.000000 8.647713 
1 1 1    6    5   31 o  236.171   10.335  644.426   55.817  644.426   55.817   0.0000   0.0000  236.171   10.335  ?   ?  0.000000 10.33456 
1 1 1    6    5   32 o   66.638   5.9744   51.425   9.0299   55.226   12.099   46.646   13.567   68.839   7.8044   62.874   9.7266 5.965000 12.47053 
1 1 1    6    5   33 o  249.860   7.6278  719.385   43.640  661.191   60.279  783.482   63.262  238.833   11.040  260.128   10.631 -21.29430 15.32611 
1 1 1    6    5   34 o   60.162   8.3426   42.510   11.197   42.510   11.197   0.0000   0.0000   60.162   8.3426  ?   ?  0.000000 8.342624 
1 1 1    6    5   35 o  246.767   7.6845  702.417   43.418  693.358   60.022  712.360   62.883  244.434   10.738  247.663   11.104 -3.228210 15.44648 
1 1 1    6    5   36 o   19.558   8.4011  -0.4927   6.7737   0.0000   0.0000  -0.4927   6.7737  ?   ?    19.558   8.4011 0.000000 8.401140 
1 1 1    6    5   37 o  196.648   10.261  449.963   46.099   0.0000   0.0000  449.963   46.099  ?   ?   196.648   10.261 0.000000 10.26135 
1 1 1    6    5   38 o  183.102   6.8563  387.342   28.728  397.173   39.413  376.199   41.963  184.797   9.3337  179.575   10.236 5.221985 13.85251 
1 1 1    6    5   39 o  146.438   6.6721  248.169   22.339  209.448   29.518  300.077   34.177  133.773   9.6910  160.350   9.3378 -26.57686 13.45776 
1 1 1    6    5   40 o  148.485   6.7578  255.738   22.943  295.625   30.785  205.909   34.409  159.146   8.4687  131.688   11.514 27.45792 14.29267 
1 1 1    6    5   41 o  170.777   6.9031  339.243   26.970  322.599   35.965  360.628   40.766  165.440   9.5232  174.584   10.231 -9.144058 13.97706 
1 1 1    6    5   42 o  166.319   6.8018  322.558   25.879  287.529   34.598  367.047   38.991  155.616   9.7474  175.914   9.7063 -20.29750 13.75582 
1 1 1    6    5   43 o   80.290   7.0156   75.923   12.783   72.112   16.605   81.469   20.030   77.355   9.5673   81.690   10.973 -4.334503 14.55823 
1 1 1    6    5   44 o   84.771   8.8617   86.345   16.967   86.345   16.967   0.0000   0.0000   84.771   8.8617  ?   ?  0.000000 8.861653 
1 1 1    6    5   45 o  119.389   8.8915  171.756   24.161  171.756   24.161   0.0000   0.0000  119.389   8.8915  ?   ?  0.000000 8.891546 
1 1 1    6    5   46 o  110.815   6.6790  145.524   16.889  135.332   22.110  159.799   26.167  105.283   9.2551  113.785   10.137 -8.501869 13.72679 
1 1 1    6    5   47 o   34.213   9.5661   14.788   7.7937   10.454   9.8225   22.154   12.805   30.518   10.992   41.132   12.487 -10.61368 16.63563 
1 1 1    6    5   48 o   60.166   7.8099   44.310   10.518   39.015   13.200   53.518   17.408   54.827   10.886   63.423   12.417 -8.596001 16.51362 
1 1 1    6    5   50 o   23.738   9.1647   5.2780   7.0688   1.3482   8.7921   12.462   11.887   22.482   9.6125   32.395   12.024 -9.912495 15.39382 
1 1 1    6    6    0 o  186.351   7.0110  398.772   29.898  434.470   42.573  364.037   41.996  194.380   9.5836  177.833   10.346 16.54749 14.10263 
1 1 1    6    6    1 o  774.041   25.861  6912.40  458.241  6912.40  458.241   0.0000   0.0000  774.041   25.861  ?   ?  0.000000 25.86077 
1 1 1    6    6    2 o  985.849   32.409 11245.59  731.445 11245.59  731.445   0.0000   0.0000  985.849   32.409  ?   ?  0.000000 32.40876 
1 1 1    6    6    3 o  370.080   14.239  1574.71  120.573  1574.71  120.573   0.0000   0.0000  370.080   14.239  ?   ?  0.000000 14.23858 
1 1 1    6    6    4 o  798.260   18.716  7324.62  342.500  7527.72  484.676  7122.03  484.060  807.741   26.209  785.508   26.921 22.23248 37.57218 
1 1 1    6    6    5 o  769.635   18.138  6808.02  320.011  6438.08  452.686  7177.56  452.442  746.825   26.483  788.885   25.050 -42.05963 36.45315 
1 1 1    6    6    6 f  310.665   12.889  1109.73   91.594  1109.73   91.594   0.0000   0.0000  310.665   12.889  ?   ?  0.000000 12.88900 
1 1 1    6    6    7 o  577.441   14.152  3828.97  187.342  3777.64  264.936  3880.29  264.948  572.659   20.213  580.435   19.941 -7.775818 28.39390 
1 1 1    6    6    8 o  455.276   11.739  2380.71  122.413  2194.72  172.775  2568.19  173.464  436.583   17.297  472.466   16.039 -35.88327 23.58883 
1 1 1    6    6    9 o  1648.95   37.773 31669.36  1427.87 31177.24  2019.24 32161.56  2019.40  1621.50   54.398  1647.80   53.530 -26.29163 76.31932 
1 1 1    6    6   10 o  782.024   26.199  7080.81  469.023  7080.81  469.023   0.0000   0.0000  782.024   26.199  ?   ?  0.000000 26.19921 
1 1 1    6    6   11 o  417.958   10.992  2007.25  105.224  1988.37  147.729  2026.69  149.914  415.478   15.538  419.457   15.618 -3.979309 22.03012 
1 1 1    6    6   12 o  163.024   6.8104  305.375   25.396  305.598   35.134  305.130   36.752  162.900   9.4487  162.738   9.8981 0.1621704 13.68394 
1 1 1    6    6   13 o  133.397   9.3508  205.220   28.414   0.0000   0.0000  205.220   28.414  ?   ?   133.397   9.3508 0.000000 9.350840 
1 1 1    6    6   14 o  209.704   10.051  505.829   48.179  505.829   48.179   0.0000   0.0000  209.704   10.051  ?   ?  0.000000 10.05113 
1 1 1    6    6   15 f  330.908   12.779  1258.96   96.754  1258.96   96.754   0.0000   0.0000  330.908   12.779  ?   ?  0.000000 12.77852 
1 1 1    6    6   16 o  621.373   20.947  4445.98  297.962  4445.98  297.962   0.0000   0.0000  621.373   20.947  ?   ?  0.000000 20.94740 
1 1 1    6    6   17 o  264.537   10.935  804.162   66.171  804.162   66.171   0.0000   0.0000  264.537   10.935  ?   ?  0.000000 10.93494 
1 1 1    6    6   18 o  765.643   17.727  6733.57  311.142  6432.40  437.355  7042.19  442.738  747.036   25.576  781.821   24.734 -34.78467 35.57933 
1 1 1    6    6   19 o  680.896   15.985  5323.81  249.516  5187.02  350.235  5464.79  355.562  671.076   22.799  688.867   22.546 -17.79059 32.06427 
1 1 1    6    6   20 o  245.220   7.5085  690.208   42.159  648.308   57.737  738.068   61.706  237.482   10.632  253.419   10.645 -15.93713 15.04550 
1 1 1    6    6   21 o  360.952   9.5973  1495.65   79.344  1499.55  110.100  1491.43  114.444  361.170   13.320  360.143   13.888 1.027008 19.24332 
1 1 1    6    6   22 o  1392.36   45.581 22726.01  1452.94   0.0000   0.0000 22726.01  1452.94  ?   ?   1392.36   45.581 0.000000 45.58104 
1 1 1    6    6   23 o  339.287   13.268  1324.44  102.998   0.0000   0.0000  1324.44  102.998  ?   ?   339.287   13.268 0.000000 13.26781 
1 1 1    6    6   24 o  313.992   12.623  1134.81   90.679   0.0000   0.0000  1134.81   90.679  ?   ?   313.992   12.623 0.000000 12.62340 
1 1 1    6    6   25 o  481.152   11.913  2661.50  131.405  2620.40  184.042  2704.24  187.682  476.416   16.878  483.975   16.942 -7.558167 23.91445 
1 1 1    6    6   26 o  155.541   6.2793  278.043   22.344  238.758   30.559  323.176   32.754  143.863   9.3160  167.535   8.5565 -23.67233 12.64918 
1 1 1    6    6   27 o  274.880   8.0242  868.595   50.510  820.657   70.063  920.471   72.883  266.769   11.484  282.584   11.273 -15.81555 16.09228 
1 1 1    6    6   28 o  207.517   6.9853  495.073   33.183  470.176   45.733  522.751   48.221  201.916   9.9104  212.932   9.9057 -11.01595 14.01216 
1 1 1    6    6   29 o  437.526   11.069  2207.50  110.938  2130.99  155.243  2287.33  158.591  428.524   15.830  444.062   15.603 -15.53793 22.22724 
1 1 1    6    6   30 f  323.161   8.8815  1202.69   65.734  1140.79   91.379  1269.09   94.632  313.946   12.723  331.215   12.486 -17.26877 17.82595 
1 1 1    6    6   31 o  188.449   6.7518  408.679   29.121  407.124   39.947  410.442   42.542  187.755   9.3101  188.431   9.8831 -0.6762085 13.57768 
1 1 1    6    6   32 o  348.357   13.181  1409.40  105.076  1409.40  105.076   0.0000   0.0000  348.357   13.181  ?   ?  0.000000 13.18142 
1 1 1    6    6   33 o  243.828   10.517  688.510   58.646  688.510   58.646   0.0000   0.0000  243.828   10.517  ?   ?  0.000000 10.51663 
1 1 1    6    6   34 o  236.384   7.4776  644.167   40.470  622.445   55.687  668.482   58.916  231.711   10.511  240.087   10.732 -8.375656 15.02150 
1 1 1    6    6   35 o  207.517   10.435  499.870   49.481   0.0000   0.0000  499.870   49.481  ?   ?   207.517   10.435 0.000000 10.43478 
1 1 1    6    6   36 o  214.070   7.2679  528.828   35.615  553.445   49.035  501.339   51.815  218.402   9.8188  207.542   10.929 10.86043 14.69203 
1 1 1    6    6   37 f  195.776   10.305  446.152   46.085   0.0000   0.0000  446.152   46.085  ?   ?   195.776   10.305 0.000000 10.30474 
1 1 1    6    6   38 o   30.532   10.791   9.5233   9.4234   0.0000   0.0000   9.5233   9.4234  ?   ?    30.532   10.791 0.000000 10.79121 
1 1 1    6    6   39 o   88.523   6.6893   91.043   13.474   87.461   17.431   96.361   21.240   86.297   8.9406   90.244   10.460 -3.947548 13.76046 
1 1 1    6    6   40 o  206.393   7.2001  494.591   34.015  438.690   46.002  562.019   50.523  193.003   10.436  218.696   10.105 -25.69344 14.52640 
1 1 1    6    6   41 o   20.387   9.0315  -2.5470   8.3660  -2.5470   8.3660   0.0000   0.0000   20.387   9.0315  ?   ?  0.000000 9.031549 
1 1 1    6    6   42 o   46.184   8.3314   25.756   8.4963   28.690   10.786   20.959   13.791   48.349   10.060   41.514   13.022 6.834827 16.45502 
1 1 1    6    6   43 o   79.263   6.7049   73.876   12.069   70.437   15.748   78.771   18.788   76.558   9.1541   80.490   10.427 -3.932053 13.87507 
1 1 1    6    6   44 f  159.084   6.8601  297.492   24.960  298.368   33.501  296.399   37.419  157.684   9.3091  156.210   10.510 1.474655 14.04032 
1 1 1    6    6   45 o  137.214   9.1320  227.464   28.562  227.464   28.562   0.0000   0.0000  137.214   9.1320  ?   ?  0.000000 9.131963 
1 1 1    6    6   46 o   74.109   9.5271   67.784   15.812   67.784   15.812   0.0000   0.0000   74.109   9.5271  ?   ?  0.000000 9.527140 
1 1 1    6    6   47 o   98.048   9.1391  118.021   20.305  118.021   20.305   0.0000   0.0000   98.048   9.1391  ?   ?  0.000000 9.139092 
1 1 1    6    6   48 o   26.946   9.7428   8.0249   7.7264   10.405   9.6439   3.7597   12.911   30.125   10.886   27.848   11.767 2.276693 16.03028 
1 1 1    6    6   49 o   26.166   9.6533   7.4075   7.6418   2.2304   9.4717   17.061   12.934   23.774   10.064   36.252   12.656 -12.47720 16.16951 
1 1 1    6    7    0 o  480.655   12.110  2653.31  133.332  2605.16  189.421  2700.61  187.712  475.772   17.396  484.473   16.927 -8.701050 24.27289 
1 1 1    6    7    1 o  1398.39   31.925 22615.17  1023.42 22428.14  1447.86 22801.92  1446.81  1385.47   45.648  1397.22   45.229 -11.75073 64.26073 
1 1 1    6    7    2 o  286.439   12.151  943.335   79.607  943.335   79.607   0.0000   0.0000  286.439   12.151  ?   ?  0.000000 12.15080 
1 1 1    6    7    3 o  441.795   16.162  2245.26  163.414  2245.26  163.414   0.0000   0.0000  441.795   16.162  ?   ?  0.000000 16.16221 
1 1 1    6    7    4 o  928.112   30.634  9965.15  650.888  9965.15  650.888   0.0000   0.0000  928.112   30.634  ?   ?  0.000000 30.63387 
1 1 1    6    7    5 o  617.110   14.934  4373.88  211.264  4119.63  299.069  4627.12  298.475  597.827   21.859  633.824   20.569 -35.99707 30.01502 
1 1 1    6    7    6 o  874.649   20.384  8803.31  408.725  8914.53  578.301  8692.30  577.749  877.988   28.771  866.871   29.114 11.11646 40.93151 
1 1 1    6    7    7 o  983.830   22.795 11153.49  514.102 10990.20  727.269 11316.57  726.831  973.377   32.638  987.918   32.136 -14.54059 45.80384 
1 1 1    6    7    8 o  852.952   19.959  8376.65  390.269  8458.36  551.944  8294.96  551.903  854.741   28.207  846.352   28.486 8.388672 40.08849 
1 1 1    6    7    9 o  771.707   25.948  6892.72  458.387  6892.72  458.387   0.0000   0.0000  771.707   25.948  ?   ?  0.000000 25.94766 
1 1 1    6    7   10 o  618.410   15.019  4397.86  212.913  4291.50  300.779  4504.69  301.432  609.459   21.562  624.539   21.084 -15.07983 30.15717 
1 1 1    6    7   11 o  379.819   10.288  1657.48   89.493  1672.23  125.819  1642.39  127.319  381.073   14.429  377.615   14.736 3.458740 20.62362 
1 1 1    6    7   12 o  1071.25   35.477 13412.25  870.038   0.0000   0.0000 13412.25  870.038  ?   ?   1071.25   35.477 0.000000 35.47709 
1 1 1    6    7   13 o  854.951   19.938  8421.83  390.772  8239.45  550.826  8606.63  554.463  842.889   28.548  861.638   28.108 -18.74896 40.06291 
1 1 1    6    7   14 f  221.111   7.5475  561.388   38.201  604.798   52.795  513.684   55.345  229.359   10.065  211.236   11.472 18.12334 15.26184 
1 1 1    6    7   15 o  629.846   15.055  4556.19  217.378  4460.54  305.268  4654.57  309.617  622.202   21.434  635.630   21.278 -13.42786 30.20211 
1 1 1    6    7   16 o  463.787   16.358  2473.44  173.646  2473.44  173.646   0.0000   0.0000  463.787   16.358  ?   ?  0.000000 16.35793 
1 1 1    6    7   17 o  180.689   9.1259  375.390   37.679  375.390   37.679   0.0000   0.0000  180.689   9.1259  ?   ?  0.000000 9.125904 
1 1 1    6    7   18 o  1106.05   35.905 14161.76  909.179 14161.76  909.179   0.0000   0.0000  1106.05   35.905  ?   ?  0.000000 35.90466 
1 1 1    6    7   19 o  395.513   10.379  1795.71   94.021  1890.50  130.344  1692.89  135.754  405.581   14.040  383.658   15.467 21.92297 20.88881 
1 1 1    6    7   20 o  431.174   10.953  2134.43  108.173  2117.41  150.281  2152.72  155.829  429.119   15.301  432.647   15.738 -3.528442 21.94988 
1 1 1    6    7   21 o  1050.06   24.023 12707.14  578.284 12541.39  814.913 12875.28  820.752  1039.77   34.235  1053.61   34.025 -13.84058 48.26753 
1 1 1    6    7   22 o  220.289   7.1932  557.143   36.277  549.892   49.440  565.599   53.394  218.689   9.8874  221.750   10.533 -3.061890 14.44696 
1 1 1    6    7   23 o  534.065   12.928  3276.82  158.277  3136.57  221.360  3423.54  226.402  521.554   18.544  544.987   18.147 -23.43262 25.94551 
1 1 1    6    7   24 o  455.821   16.483  2396.11  171.956   0.0000   0.0000  2396.11  171.956  ?   ?   455.821   16.483 0.000000 16.48313 
1 1 1    6    7   25 o  455.571   16.485  2396.63  171.877   0.0000   0.0000  2396.63  171.877  ?   ?   455.571   16.485 0.000000 16.48466 
1 1 1    6    7   26 o  665.570   15.757  5112.87  240.417  4976.89  337.841  5252.38  342.202  653.919   22.570  671.938   22.246 -18.01910 31.69091 
1 1 1    6    7   27 o  489.980   17.141  2782.44  192.240  2782.44  192.240   0.0000   0.0000  489.980   17.141  ?   ?  0.000000 17.14095 
1 1 1    6    7   28 o  390.380   10.092  1755.06   90.244  1598.39  125.708  1921.67  129.632  371.524   14.789  407.657   13.892 -36.13220 20.29035 
1 1 1    6    7   29 o  481.855   11.940  2678.75  131.897  2562.90  184.477  2799.89  188.653  469.395   17.173  490.799   16.792 -21.40463 24.01812 
1 1 1    6    7   30 f   84.418   5.8752   82.227   11.299   90.034   15.180   72.527   16.920   88.172   7.5835   78.788   9.5633 9.383987 12.20519 
1 1 1    6    7   31 o  228.546   7.3393  601.315   38.403  587.495   52.708  616.953   56.068  225.442   10.225  230.961   10.618 -5.518967 14.74095 
1 1 1    6    7   32 o  228.939   10.154  606.321   53.159  606.321   53.159   0.0000   0.0000  228.939   10.154  ?   ?  0.000000 10.15405 
1 1 1    6    7   33 o  190.815   9.3525  421.214   40.786  421.214   40.786   0.0000   0.0000  190.815   9.3525  ?   ?  0.000000 9.352474 
1 1 1    6    7   35 o   34.105   7.6147   13.934   5.8028   12.951   7.5914   15.315   8.9998   33.095   9.5055   35.968   10.356 -2.872807 14.05685 
1 1 1    6    7   36 o  150.157   6.3632  260.052   21.854  249.370   29.512  273.021   32.519  146.613   8.8214  153.333   9.2950 -6.720139 12.81459 
1 1 1    6    7   37 o   24.258   8.0899   6.4174   5.2737  -5.1906   8.9332   12.627   6.5336   19.916   9.0348   32.472   8.6302 -12.55519 12.49436 
1 1 1    6    7   38 o  130.471   6.5123  196.850   19.417  190.900   25.878  204.514   29.371  127.996   8.8742  132.283   9.7541 -4.286705 13.18687 
1 1 1    6    7   39 o  200.371   10.717  471.372   49.047   0.0000   0.0000  471.372   49.047  ?   ?   200.371   10.717 0.000000 10.71675 
1 1 1    6    7   41 o   66.125   7.1098   51.432   10.609   56.618   14.024   44.496   16.220   68.884   9.1035   60.006   12.207 8.877731 15.22786 
1 1 1    6    7   42 o  128.836   6.5009  193.667   19.138  187.232   25.408  202.105   29.097  125.723   8.8726  130.177   9.8227 -4.453621 13.23659 
1 1 1    6    7   43 o  175.799   7.0045  362.389   28.172  349.490   37.783  378.541   42.279  170.901   9.6834  177.274   10.450 -6.373260 14.24677 
1 1 1    6    7   44 o  160.548   6.9230  303.376   25.420  305.160   33.942  301.098   38.361  159.336   9.3332  157.122   10.714 2.213425 14.20914 
1 1 1    6    7   45 o   96.740   6.5611  110.593   14.465   90.235   18.852  139.732   22.554   85.778   9.7604  107.260   9.2632 -21.48216 13.45632 
1 1 1    6    7   46 o   47.656   8.4039   28.010   8.8457   34.572   10.996   15.974   14.892   52.619   9.4633   36.974   13.503 15.64498 16.48899 
1 1 1    6    7   47 o   35.871   10.833   16.421   9.6545   16.421   9.6545   0.0000   0.0000   35.871   10.833  ?   ?  0.000000 10.83259 
1 1 1    6    7   48 o   25.332   9.9029   5.7084   8.3335   5.7084   8.3335   0.0000   0.0000   25.332   9.9029  ?   ?  0.000000 9.902900 
1 1 1    6    7   49 o   36.461   10.992   17.561   9.9472   17.561   9.9472   0.0000   0.0000   36.461   10.992  ?   ?  0.000000 10.99221 
1 1 1    6    8    0 o  321.816   9.0858  1189.04   66.963  1169.16   95.673  1208.12   93.757  318.829   13.118  324.146   12.641 -5.316223 18.21768 
1 1 1    6    8    1 o  694.061   16.503  5536.33  262.582  5315.56  372.312  5754.82  370.390  678.666   23.968  706.390   22.903 -27.72382 33.15137 
1 1 1    6    8    2 f  1029.25   23.726 12208.25  559.813 12080.12  792.329 12335.97  791.063  1020.42   33.918  1031.33   33.503 -10.91034 47.67504 
1 1 1    6    8    3 o  301.600   12.520  1045.99   86.373  1045.99   86.373   0.0000   0.0000  301.600   12.520  ?   ?  0.000000 12.51964 
1 1 1    6    8    4 o  226.558   10.858  590.366   56.231  590.366   56.231   0.0000   0.0000  226.558   10.858  ?   ?  0.000000 10.85844 
1 1 1    6    8    5 o  600.156   20.697  4151.42  284.327  4151.42  284.327   0.0000   0.0000  600.156   20.697  ?   ?  0.000000 20.69686 
1 1 1    6    8    6 o  159.143   6.7959  290.973   24.736  291.970   35.213  290.003   34.756  159.226   9.6929  158.694   9.5985 0.5320435 13.64126 
1 1 1    6    8    7 o  301.527   8.8868  1044.00   61.361  1002.55   87.074  1084.89   86.485  295.178   12.899  307.133   12.308 -11.95514 17.82912 
1 1 1    6    8    8 f  899.641   29.937  9395.96  616.549  9395.96  616.549   0.0000   0.0000  899.641   29.937  ?   ?  0.000000 29.93674 
1 1 1    6    8    9 o  691.530   16.539  5503.29  262.189  5534.76  370.789  5471.81  370.795  691.738   23.416  687.752   23.553 3.985779 33.21215 
1 1 1    6    8   10 o  714.508   17.035  5877.91  279.027  5852.60  394.534  5903.23  394.674  710.945   24.243  714.045   24.146 -3.100586 34.21597 
1 1 1    6    8   11 o  1128.21   37.353 14912.30  964.762   0.0000   0.0000 14912.30  964.762  ?   ?   1128.21   37.353 0.000000 37.35345 
1 1 1    6    8   12 o  748.224   17.700  6444.78  303.604  6342.73  428.319  6547.83  430.411  740.202   25.279  752.170   24.996 -11.96808 35.55028 
1 1 1    6    8   13 o  451.603   11.605  2342.92  120.040  2277.68  168.510  2410.13  171.044  444.748   16.557  457.542   16.333 -12.79370 23.25723 
1 1 1    6    8   14 o  481.964   12.190  2668.05  134.576  2637.84  188.440  2699.49  192.256  478.736   17.198  484.288   17.345 -5.551819 24.42611 
1 1 1    6    8   15 o  236.595   7.7843  642.628   42.163  681.583   57.899  598.646   61.522  243.525   10.395  228.103   11.805 15.42227 15.72974 
1 1 1    6    8   16 o  463.002   11.682  2461.10  123.890  2404.75  172.756  2520.76  177.764  457.301   16.506  468.209   16.588 -10.90738 23.40106 
1 1 1    6    8   17 o  831.040   19.211  7936.12  365.996  7680.80  514.599  8197.47  520.648  816.020   27.548  843.158   26.971 -27.13757 38.55291 
1 1 1    6    8   18 o  747.404   24.709  6437.81  422.780  6437.81  422.780   0.0000   0.0000  747.404   24.709  ?   ?  0.000000 24.70912 
1 1 1    6    8   19 o  710.853   23.570  5823.32  383.571  5823.32  383.571   0.0000   0.0000  710.853   23.570  ?   ?  0.000000 23.57047 
1 1 1    6    8   20 o  403.242   14.487  1869.58  133.703  1869.58  133.703   0.0000   0.0000  403.242   14.487  ?   ?  0.000000 14.48714 
1 1 1    6    8   21 o  697.088   16.420  5585.03  262.399  5551.62  367.906  5619.62  374.355  693.687   23.168  697.875   23.433 -4.188538 32.95207 
1 1 1    6    8   22 o  411.193   10.549  1941.90   99.359  1890.35  137.734  1997.83  143.471  405.295   14.849  416.651   15.045 -11.35614 21.13927 
1 1 1    6    8   23 o  755.026   17.697  6565.23  306.313  6554.17  430.216  6576.59  436.231  752.226   24.983  753.415   25.293 -1.189087 35.55103 
1 1 1    6    8   24 o  464.725   11.673  2483.65  124.265  2494.98  173.064  2471.59  178.538  465.069   16.258  462.772   16.857 2.297638 23.41977 
1 1 1    6    8   25 o  263.479   11.632  799.911   70.086   0.0000   0.0000  799.911   70.086  ?   ?   263.479   11.632 0.000000 11.63204 
1 1 1    6    8   26 o  676.033   23.146  5328.78  358.175   0.0000   0.0000  5328.78  358.175  ?   ?   676.033   23.146 0.000000 23.14563 
1 1 1    6    8   27 o   26.378   8.8453   7.4861   6.3033   0.0000   0.0000   7.4861   6.3033  ?   ?    26.378   8.8453 0.000000 8.845325 
1 1 1    6    8   28 o  401.521   10.411  1857.57   95.752  1818.48  133.141  1899.45  137.807  396.254   14.682  404.938   14.870 -8.683716 20.89722 
1 1 1    6    8   29 o  186.523   6.7740  400.181   28.917  407.227   39.315  391.878   42.683  187.891   9.1551  184.173   10.149 3.718231 13.66790 
1 1 1    6    8   30 o  263.914   7.9036  801.816   47.764  768.080   65.549  840.006   69.742  257.748   11.120  269.527   11.313 -11.77954 15.86261 
1 1 1    6    8   31 o  300.930   8.5658  1043.72   59.032  1020.55   81.350  1069.50   85.795  296.790   11.981  303.734   12.347 -6.944275 17.20491 
1 1 1    6    8   32 o  110.621   6.0037  141.043   15.168  137.310   20.273  145.790   22.860  108.882   8.1820  112.098   8.9706 -3.216629 12.14151 
1 1 1    6    8   33 o  213.307   7.1976  524.320   35.146  532.030   47.880  515.313   51.752  214.395   9.7675  210.777   10.746 3.617996 14.52163 
1 1 1    6    8   34 o   98.246   8.0521  112.006   17.976  112.006   17.976   0.0000   0.0000   98.246   8.0521  ?   ?  0.000000 8.052125 
1 1 1    6    8   35 o  120.361   8.2169  167.926   22.536  167.926   22.536   0.0000   0.0000  120.361   8.2169  ?   ?  0.000000 8.216887 
1 1 1    6    8   37 o   67.636   6.6340   53.231   10.154   43.115   12.612   71.866   17.118   60.288   9.4349   78.116   9.7724 -17.82742 13.58367 
1 1 1    6    8   38 o  119.596   6.3138  165.431   17.249  140.033   22.342  202.906   27.139  109.479   8.9811  131.903   9.0295 -22.42403 12.73546 
1 1 1    6    8   39 o  114.878   6.4654  152.994   16.958  151.340   22.235  155.294   26.218  113.764   8.5892  114.832   10.061 -1.068588 13.22884 
1 1 1    6    8   40 o   56.164   12.535   38.966   15.730   0.0000   0.0000   38.966   15.730  ?   ?    56.164   12.535 0.000000 12.53512 
1 1 1    6    8   42 o   48.582   10.065   29.038   10.841   29.038   10.841   0.0000   0.0000   48.582   10.065  ?   ?  0.000000 10.06513 
1 1 1    6    8   43 o   75.626   6.9070   67.488   11.842   55.820   15.278   85.049   18.743   67.573   10.179   83.773   9.9542 -16.19952 14.23688 
1 1 1    6    8   44 o   70.345   7.0891   58.804   11.276   50.270   14.445   72.121   18.043   63.776   10.225   76.445   10.579 -12.66889 14.71320 
1 1 1    6    8   45 o   61.399   7.3630   45.271   10.157   41.941   12.809   50.912   16.671   57.992   9.9959   63.014   11.978 -5.021763 15.60106 
1 1 1    6    8   46 f   83.987   6.8776   84.081   13.126   92.428   16.919   71.461   20.804   87.183   8.5760   74.095   12.705 13.08746 15.32845 
1 1 1    6    8   47 o   65.674   7.4611   52.209   11.034   53.368   14.306   50.507   17.336   65.165   9.8865   61.694   12.682 3.470886 16.07994 
1 1 1    6    8   48 o   26.866   9.3161   8.4091   7.0022   3.2478   9.1425   15.733   10.891   24.214   10.043   35.023   11.624 -10.80864 15.36153 
1 1 1    6    8   49 o   38.749   11.307   20.069   10.664   20.069   10.664   0.0000   0.0000   38.749   11.307  ?   ?  0.000000 11.30725 
1 1 1    6    9    0 o  245.398   7.8601  691.466   44.161  691.466   44.161   0.0000   0.0000  245.398   7.8601  ?   ?  0.000000 7.860075 
1 1 1    6    9    1 o  240.945   7.7399  666.570   42.696  654.918   61.258  677.578   59.541  238.600   11.231  242.740   10.726 -4.139481 15.53022 
1 1 1    6    9    2 o  727.376   17.190  6084.30  286.635  6006.93  406.467  6160.84  404.268  721.085   24.625  730.377   24.178 -9.291870 34.51051 
1 1 1    6    9    3 o  791.169   18.549  7202.26  336.423  7192.40  476.671  7212.04  474.882  788.654   26.403  789.767   26.266 -1.113037 37.24236 
1 1 1    6    9    5 o  703.054   23.788  5710.12  382.841  5710.12  382.841   0.0000   0.0000  703.054   23.788  ?   ?  0.000000 23.78789 
1 1 1    6    9    6 o  520.350   18.411  3120.77  219.271  3120.77  219.271   0.0000   0.0000  520.350   18.411  ?   ?  0.000000 18.41072 
1 1 1    6    9    7 o  733.347   24.773  6224.16  415.884  6224.16  415.884   0.0000   0.0000  733.347   24.773  ?   ?  0.000000 24.77349 
1 1 1    6    9    8 o  871.626   20.359  8762.10  406.803  9037.59  575.711  8487.39  574.902  882.179   28.505  854.526   29.391 27.65381 40.94347 
1 1 1    6    9    9 o   81.379   9.0922   76.951   16.673   76.951   16.673   0.0000   0.0000   81.379   9.0922  ?   ?  0.000000 9.092216 
1 1 1    6    9   10 o  1006.27   33.372 11816.37  768.756   0.0000   0.0000 11816.37  768.756  ?   ?   1006.27   33.372 0.000000 33.37164 
1 1 1    6    9   11 o  809.855   19.068  7556.59  354.006  7651.44  500.635  7461.73  500.646  812.417   26.918  802.154   27.265 10.26245 38.31396 
1 1 1    6    9   12 o  725.897   17.251  6062.13  287.075  6001.27  405.319  6123.38  406.656  720.468   24.576  727.811   24.408 -7.343506 34.63711 
1 1 1    6    9   13 o  308.230   9.0412  1090.83   63.816  1111.34   89.177  1069.30   91.362  310.877   12.539  304.884   13.102 5.993408 18.13542 
1 1 1    6    9   14 o  226.722   7.6712  590.160   39.813  570.050   55.191  611.978   57.488  222.634   10.847  230.692   10.901 -8.057205 15.37797 
1 1 1    6    9   15 o  471.720   11.956  2554.88  129.189  2492.57  180.716  2620.00  184.752  465.528   16.962  477.300   16.912 -11.77170 23.95232 
1 1 1    6    9   16 o  581.214   14.100  3877.36  187.870  3821.25  262.689  3936.11  268.795  576.261   19.915  584.849   20.078 -8.588623 28.27948 
1 1 1    6    9   17 o  613.133   14.772  4315.62  207.627  4335.42  290.299  4294.88  297.075  613.745   20.662  610.793   21.249 2.951782 29.63855 
1 1 1    6    9   18 o  921.419   30.465  9809.76  642.628   0.0000   0.0000  9809.76  642.628  ?   ?   921.419   30.465 0.000000 30.46496 
1 1 1    6    9   19 o  237.414   10.227  647.828   55.530  647.828   55.530   0.0000   0.0000  237.414   10.227  ?   ?  0.000000 10.22682 
1 1 1    6    9   20 o  275.450   11.101  872.078   69.952  872.078   69.952   0.0000   0.0000  275.450   11.101  ?   ?  0.000000 11.10073 
1 1 1    6    9   21 o  755.411   24.974  6592.76  431.888  6592.76  431.888   0.0000   0.0000  755.411   24.974  ?   ?  0.000000 24.97386 
1 1 1    6    9   22 o  712.589   16.690  5841.93  272.650  5681.03  382.070  6008.89  389.200  700.972   23.811  720.997   23.579 -20.02533 33.51004 
1 1 1    6    9   23 o  793.583   18.499  7260.61  336.549  7156.78  472.562  7367.48  479.416  785.151   26.292  796.639   26.287 -11.48816 37.17904 
1 1 1    6    9   24 o  600.489   14.426  4151.75  198.588  4107.21  277.693  4198.37  284.108  595.595   20.368  602.103   20.614 -6.508362 28.97909 
1 1 1    6    9   25 o  514.572   12.712  3048.16  149.955  3068.69  209.081  3026.41  215.186  514.955   17.738  511.209   18.392 3.745850 25.55159 
1 1 1    6    9   26 o   96.404   5.8556  107.037   12.880   95.452   17.166  121.960   19.483   90.773   8.3427  102.699   8.3473 -11.92567 11.80157 
1 1 1    6    9   27 o  284.230   12.212  932.957   79.386   0.0000   0.0000  932.957   79.386  ?   ?   284.230   12.212 0.000000 12.21210 
1 1 1    6    9   28 o  232.531   11.070  624.520   58.839   0.0000   0.0000  624.520   58.839  ?   ?   232.531   11.070 0.000000 11.06969 
1 1 1    6    9   29 f  201.867   7.0115  468.804   32.398  467.643   43.836  470.201   48.094  201.307   9.5260  201.722   10.435 -0.4158325 14.12955 
1 1 1    6    9   30 o  207.189   7.0980  494.067   33.664  495.930   45.581  491.831   49.931  207.225   9.6211  206.200   10.598 1.024704 14.31413 
1 1 1    6    9   31 o  151.852   8.6017  266.460   29.821  266.460   29.821   0.0000   0.0000  151.852   8.6017  ?   ?  0.000000 8.601673 
1 1 1    6    9   32 o  134.862   6.2303  209.528   19.210  215.252   25.714  202.299   28.897  136.438   8.2599  132.046   9.6120 4.392471 12.67345 
1 1 1    6    9   33 o  109.561   9.2223  139.529   22.948   0.0000   0.0000  139.529   22.948  ?   ?   109.561   9.2223 0.000000 9.222315 
1 1 1    6    9   34 o  284.221   8.3737  932.675   54.500  937.722   74.659  926.917   79.742  284.089   11.487  282.145   12.359 1.943146 16.87298 
1 1 1    6    9   35 o  184.929   6.9086  394.473   29.237  429.639   39.464  351.691   43.529  192.602   8.9627  173.747   10.985 18.85425 14.17716 
1 1 1    6    9   36 o  146.475   8.6339  248.917   28.863  248.917   28.863   0.0000   0.0000  146.475   8.6339  ?   ?  0.000000 8.633945 
1 1 1    6    9   37 o  165.383   8.9512  317.881   33.810  317.881   33.810   0.0000   0.0000  165.383   8.9512  ?   ?  0.000000 8.951208 
1 1 1    6    9   38 o  122.586   6.5383  173.969   18.308  173.314   24.670  174.771   27.313  121.845   8.8933  122.113   9.8401 -0.2677460 13.26347 
1 1 1    6    9   39 o  122.649   6.6404  174.537   18.601  197.012   25.092  147.118   27.715  129.850   8.4758  111.368   10.999 18.48192 13.88579 
1 1 1    6    9   40 o   42.993   8.8311   22.387   8.4124   17.469   11.806   27.460   11.990   38.369   12.050   47.238   11.236 -8.868710 16.47610 
1 1 1    6    9   41 o  152.438   6.7553  270.860   23.548  279.256   31.424  260.105   35.563  153.831   8.9494  147.606   10.580 6.225128 13.85741 
1 1 1    6    9   42 o  117.705   10.154  166.372   27.130   0.0000   0.0000  166.372   27.130  ?   ?   117.705   10.154 0.000000 10.15365 
1 1 1    6    9   43 o   34.045   11.495   13.486   10.644   0.0000   0.0000   13.486   10.644  ?   ?    34.045   11.495 0.000000 11.49495 
1 1 1    6    9   44 o   35.528   8.8756   15.678   7.2073   11.581   9.4996   21.236   11.064   31.683   10.857   40.905   11.383 -9.222036 15.73015 
1 1 1    6    9   45 o   53.006   7.6682   34.047   9.0474   33.073   11.881   35.391   13.958   51.111   10.492   52.288   11.912 -1.176868 15.87344 
1 1 1    6    9   46 o   88.339   6.7823   92.910   13.630   87.781   17.929   99.933   20.979   84.418   9.4252   89.461   10.425 -5.042450 14.05380 
1 1 1    6    9   47 o  103.172   6.8234  127.204   16.048  136.821   21.187  114.262   24.579  105.593   8.8335   94.232   11.624 11.36093 14.59956 
1 1 1    6    9   48 o   13.530   6.5609  -9.9621   6.3301  -9.9621   6.3301   0.0000   0.0000   13.530   6.5609  ?   ?  0.000000 6.560926 
1 1 1    6   10    0 o  241.752   7.6737  671.128   42.474  671.128   42.474   0.0000   0.0000  241.752   7.6737  ?   ?  0.000000 7.673714 
1 1 1    6   10    1 o  799.334   18.748  7358.42  343.541  7358.42  343.541   0.0000   0.0000  799.334   18.748  ?   ?  0.000000 18.74783 
1 1 1    6   10    2 o  187.560   6.9543  404.038   29.850  404.038   29.850   0.0000   0.0000  187.560   6.9543  ?   ?  0.000000 6.954341 
1 1 1    6   10    3 o  788.807   18.611  7164.93  336.549  6609.49  477.146  7714.85  474.769  755.045   27.613  816.519   25.395 -61.47327 37.51487 
1 1 1    6   10    4 o  695.190   16.517  5560.29  263.237  5534.96  373.338  5585.35  371.217  691.878   23.573  695.085   23.330 -3.207458 33.16533 
1 1 1    6   10    5 o  373.316   14.364  1604.54  122.700  1604.54  122.700   0.0000   0.0000  373.316   14.364  ?   ?  0.000000 14.36417 
1 1 1    6   10    6 o  607.648   20.978  4265.23  291.783  4265.23  291.783   0.0000   0.0000  607.648   20.978  ?   ?  0.000000 20.97783 
1 1 1    6   10    7 o  637.989   15.382  4682.59  224.976  4456.12  318.646  4907.68  317.683  620.699   22.431  651.714   21.292 -31.01453 30.92731 
1 1 1    6   10    8 o  528.192   13.135  3206.62  159.049  3169.07  225.557  3243.76  224.307  524.003   18.807  530.212   18.482 -6.209595 26.36885 
1 1 1    6   10    9 o  706.433   23.934  5777.03  387.044   0.0000   0.0000  5777.03  387.044  ?   ?   706.433   23.934 0.000000 23.93415 
1 1 1    6   10   10 f  506.027   12.734  2943.72  147.607  3046.24  209.363  2842.39  208.139  514.055   17.793  496.451   18.320 17.60440 25.53833 
1 1 1    6   10   11 o  207.133   7.4853  492.767   35.485  503.978   50.323  481.680   50.044  209.276   10.523  204.568   10.709 4.708542 15.01368 
1 1 1    6   10   12 o  182.275   7.2154  381.630   30.090  402.361   42.566  360.922   42.542  186.995   9.9657  177.032   10.530 9.963043 14.49823 
1 1 1    6   10   13 o  457.517   11.783  2403.84  123.484  2458.16  173.859  2348.54  175.417  462.252   16.433  451.759   16.968 10.49310 23.62113 
1 1 1    6   10   14 o  397.374   10.613  1812.80   96.594  1792.29  135.290  1834.13  137.957  394.809   14.975  399.387   15.095 -4.578552 21.26294 
1 1 1    6   10   15 o  585.730   14.302  3938.10  192.039  3977.43  269.637  3897.61  273.573  587.904   20.036  581.910   20.540 5.994873 28.69369 
1 1 1    6   10   16 o   97.136   6.1649  108.614   13.657  103.866   18.345  114.518   20.455   94.785   8.5338   99.515   9.0659 -4.729408 12.45052 
1 1 1    6   10   17 o  784.940   18.378  7079.74  330.704  7038.87  464.277  7121.84  471.171  781.287   25.958  785.841   26.191 -4.553528 36.87524 
1 1 1    6   10   18 o  404.690   10.605  1880.18   98.305  1881.26  135.416  1878.97  142.937  404.518   14.627  404.202   15.454 0.3167725 21.27853 
1 1 1    6   10   19 o  481.807   12.085  2665.92  133.380  2677.85  184.695  2652.93  192.823  482.463   16.724  480.122   17.548 2.341675 24.24153 
1 1 1    6   10   20 o  457.680   11.409  2404.20  119.707  2285.47  165.535  2534.36  173.315  445.639   16.231  469.319   16.133 -23.67999 22.88461 
1 1 1    6   10   21 o  941.723   30.845 10292.99  664.997 10292.99  664.997   0.0000   0.0000  941.723   30.845  ?   ?  0.000000 30.84491 
1 1 1    6   10   22 o  743.466   24.665  6400.39  419.804  6400.39  419.804   0.0000   0.0000  743.466   24.665  ?   ?  0.000000 24.66540 
1 1 1    6   10   23 o  411.185   14.757  1948.55  138.880  1948.55  138.880   0.0000   0.0000  411.185   14.757  ?   ?  0.000000 14.75735 
1 1 1    6   10   24 o  477.361   11.930  2620.88  130.558  2594.89  181.242  2648.91  188.231  473.925   16.708  478.731   17.179 -4.806091 23.96439 
1 1 1    6   10   25 f  314.560   8.8983  1137.70   64.102  1158.35   87.800  1114.13   93.806  316.987   12.105  310.700   13.200 6.287354 17.91007 
1 1 1    6   10   26 o  150.786   6.4222  261.455   22.149  277.737   29.576  240.663   33.421  155.251   8.3407  144.286   10.169 10.96495 13.15214 
1 1 1    6   10   27 o  441.229   11.255  2244.49  113.753  2225.93  157.724  2264.61  164.213  438.194   15.727  441.826   16.240 -3.632141 22.60711 
1 1 1    6   10   28 o  265.489   11.895  814.832   72.213   0.0000   0.0000  814.832   72.213  ?   ?   265.489   11.895 0.000000 11.89533 
1 1 1    6   10   29 f  281.981   12.277  920.383   79.173   0.0000   0.0000  920.383   79.173  ?   ?   281.981   12.277 0.000000 12.27724 
1 1 1    6   10   31 o  283.776   8.3725  928.423   54.407  934.280   74.284  921.645   79.909  283.961   11.435  281.765   12.401 2.196045 16.86867 
1 1 1    6   10   32 f  343.452   13.878  1374.73  109.045   0.0000   0.0000  1374.73  109.045  ?   ?   343.452   13.878 0.000000 13.87824 
1 1 1    6   10   33 o  288.265   12.533  967.148   82.623   0.0000   0.0000  967.148   82.623  ?   ?   288.265   12.533 0.000000 12.53288 
1 1 1    6   10   34 o  167.663   6.7038  324.110   25.715  341.969   34.369  301.398   38.758  171.880   8.7512  160.965   10.562 10.91483 13.71611 
1 1 1    6   10   35 o  196.725   7.0718  446.567   31.841  434.732   42.537  461.649   48.019  193.550   9.6169  199.220   10.552 -5.670029 14.27678 
1 1 1    6   10   36 o  206.195   7.2027  490.998   33.994  477.424   45.534  508.091   51.095  202.669   9.8298  208.824   10.709 -6.155197 14.53651 
1 1 1    6   10   37 o  130.900   6.6277  198.171   19.824  198.768   26.654  197.432   29.655  130.620   8.9556  129.911   10.035 0.7082672 13.45021 
1 1 1    6   10   38 o  102.612   8.8640  123.271   20.647  123.271   20.647   0.0000   0.0000  102.612   8.8640  ?   ?  0.000000 8.864019 
1 1 1    6   10   39 o  101.703   8.7523  121.475   20.207  121.475   20.207   0.0000   0.0000  101.703   8.7523  ?   ?  0.000000 8.752256 
1 1 1    6   10   40 o   49.967   7.8718   29.792   8.7189   39.752   11.568   16.693   13.266   57.570   9.0649   38.191   12.832 19.37849 15.71130 
1 1 1    6   10   41 o  151.597   6.7912  268.172   23.541  260.435   31.387  278.123   35.593  148.256   9.2815  152.700   10.227 -4.443970 13.81068 
1 1 1    6   10   42 o   55.855   7.1806   37.087   8.9820   27.943   11.765   49.865   13.908   47.298   11.050   64.045   9.7823 -16.74704 14.75830 
1 1 1    6   10   43 o   91.929   6.7067   99.518   14.037  104.915   18.606   92.389   21.385   93.534   8.7798   86.641   11.016 6.893349 14.08643 
1 1 1    6   10   44 o   56.184   11.834   40.351   14.760   0.0000   0.0000   40.351   14.760  ?   ?    56.184   11.834 0.000000 11.83396 
1 1 1    6   10   45 o  118.686   10.729  175.110   28.877   0.0000   0.0000  175.110   28.877  ?   ?   118.686   10.729 0.000000 10.72929 
1 1 1    6   10   46 o   69.353   7.1946   57.782   11.273   51.966   14.944   65.459   17.171   64.111   10.533   71.975   10.734 -7.864677 15.03918 
1 1 1    6   10   47 o   26.778   10.163   7.1381   8.5942   7.1381   8.5942   0.0000   0.0000   26.778   10.163  ?   ?  0.000000 10.16293 
1 1 1    6   10   48 o   91.865   9.3722  105.921   19.461  105.921   19.461   0.0000   0.0000   91.865   9.3722  ?   ?  0.000000 9.372206 
1 1 1    6   11    0 o  312.809   12.412  1126.09   88.831  1126.09   88.831   0.0000   0.0000  312.809   12.412  ?   ?  0.000000 12.41222 
1 1 1    6   11    1 o  417.911   10.867  2006.94  104.022  2006.94  104.022   0.0000   0.0000  417.911   10.867  ?   ?  0.000000 10.86707 
1 1 1    6   11    2 o  563.103   13.734  3645.20  177.296  3645.20  177.296   0.0000   0.0000  563.103   13.734  ?   ?  0.000000 13.73448 
1 1 1    6   11    3 o  133.232   6.3185  204.047   19.244  204.047   19.244   0.0000   0.0000  133.232   6.3185  ?   ?  0.000000 6.318544 
1 1 1    6   11    4 o  199.698   10.361  459.104   47.270  459.104   47.270   0.0000   0.0000  199.698   10.361  ?   ?  0.000000 10.36099 
1 1 1    6   11    5 o  792.849   26.601  7294.64  482.800  7294.64  482.800   0.0000   0.0000  792.849   26.601  ?   ?  0.000000 26.60069 
1 1 1    6   11    6 o  155.251   9.6232  277.748   34.081  277.748   34.081   0.0000   0.0000  155.251   9.6232  ?   ?  0.000000 9.623169 
1 1 1    6   11    7 o  360.878   14.089  1499.72  116.335  1499.72  116.335   0.0000   0.0000  360.878   14.089  ?   ?  0.000000 14.08913 
1 1 1    6   11    8 o  728.016   24.548  6137.98  409.098   0.0000   0.0000  6137.98  409.098  ?   ?   728.016   24.548 0.000000 24.54758 
1 1 1    6   11    9 o  443.127   11.480  2256.41  116.519  2221.09  165.482  2291.14  164.092  439.058   16.470  445.991   16.076 -6.933807 23.01524 
1 1 1    6   11   10 o  422.620   11.097  2051.80  107.422  2037.44  152.550  2065.93  151.292  420.651   15.848  423.614   15.606 -2.963409 22.24181 
1 1 1    6   11   11 o  611.059   14.847  4289.98  207.985  4332.07  294.809  4248.27  293.465  612.975   21.011  606.991   21.122 5.983582 29.79256 
1 1 1    6   11   12 o  463.029   11.888  2462.22  126.081  2600.74  178.529  2324.38  178.084  475.478   16.403  449.377   17.319 26.10040 23.85419 
1 1 1    6   11   13 o  388.169   10.490  1729.82   93.261  1748.79  132.001  1710.92  131.779  389.987   14.792  385.725   14.931 4.262878 21.01739 
1 1 1    6   11   14 f  563.342   13.856  3642.59  178.944  3652.91  252.037  3632.10  254.106  563.421   19.543  561.786   19.762 1.634277 27.79293 
1 1 1    6   11   15 o  381.686   10.291  1672.32   89.961  1618.43  125.864  1728.60  128.629  375.194   14.662  387.785   14.495 -12.59161 20.61711 
1 1 1    6   11   16 o  310.446   9.1101  1106.31   64.765  1217.01   89.708  985.798   93.598  325.452   12.045  292.724   13.988 32.72849 18.45940 
1 1 1    6   11   17 o  564.668   19.863  3670.48  256.719   0.0000   0.0000  3670.48  256.719  ?   ?   564.668   19.863 0.000000 19.86287 
1 1 1    6   11   18 o   93.717   6.0582  101.123   12.946  104.676   17.032   96.261   19.922   95.213   7.8735   91.092   9.6885 4.121010 12.48435 
1 1 1    6   11   19 o  475.458   12.025  2596.45  130.962  2644.87  181.135  2543.41  189.569  479.446   16.505  470.022   17.625 9.423584 24.14616 
1 1 1    6   11   20 o  314.308   9.0221  1134.32   64.940  1197.28   87.981  1058.97   96.252  322.715   11.913  303.308   13.880 19.40759 18.29109 
1 1 1    6   11   21 o  262.306   8.0399  790.093   48.289  806.351   64.897  769.925   72.279  264.809   10.713  258.621   12.226 6.188141 16.25513 
1 1 1    6   11   22 o  172.940   6.5620  343.564   25.968  300.464   34.315  401.324   39.725  161.518   9.3071  186.746   9.3086 -25.22836 13.16326 
1 1 1    6   11   23 o  171.076   8.8235  336.924   34.487  336.924   34.487   0.0000   0.0000  171.076   8.8235  ?   ?  0.000000 8.823543 
1 1 1    6   11   24 o  339.539   12.826  1329.13   99.653  1329.13   99.653   0.0000   0.0000  339.539   12.826  ?   ?  0.000000 12.82580 
1 1 1    6   11   25 o  135.222   8.2927  210.835   25.583  210.835   25.583   0.0000   0.0000  135.222   8.2927  ?   ?  0.000000 8.292686 
1 1 1    6   11   26 o  289.125   8.4883  961.594   56.200  980.667   76.466  939.189   82.876  291.555   11.463  285.100   12.712 6.455048 17.11742 
1 1 1    6   11   27 o   61.970   5.7885   44.466   8.1283   34.162   10.590   59.240   12.681   53.796   8.8979   71.364   7.8824 -17.56792 11.88715 
1 1 1    6   11   28 o  241.842   7.7004  673.043   42.637  687.458   57.551  655.505   63.481  244.044   10.310  238.059   11.668 5.984543 15.57030 
1 1 1    6   11   29 o  238.880   10.345  659.282   56.517  659.282   56.517   0.0000   0.0000  238.880   10.345  ?   ?  0.000000 10.34507 
1 1 1    6   11   30 o  287.680   12.538  960.145   82.489   0.0000   0.0000  960.145   82.489  ?   ?   287.680   12.538 0.000000 12.53804 
1 1 1    6   11   31 o  302.202   12.911  1061.61   89.238   0.0000   0.0000  1061.61   89.238  ?   ?   302.202   12.911 0.000000 12.91087 
1 1 1    6   11   32 o  156.621   6.5755  282.663   23.556  297.686   31.299  263.036   35.776  160.452   8.5399  150.462   10.437 9.989899 13.48540 
1 1 1    6   11   33 o  258.278   8.0318  769.749   47.497  792.231   64.314  742.776   70.447  261.339   10.758  252.606   12.201 8.732864 16.26671 
1 1 1    6   11   34 o  164.090   6.7553  310.548   25.357  355.882   33.774  251.983   38.388  175.387   8.4247  146.873   11.493 28.51387 14.24981 
1 1 1    6   11   35 o  122.398   6.2947  172.947   17.603  158.757   22.871  193.568   27.572  116.888   8.5955  128.973   9.3897 -12.08499 12.72985 
1 1 1    6   11   36 o   98.618   6.2103  112.468   13.969   91.798   17.947  144.228   22.248   88.597   8.9596  111.284   8.7921 -22.68700 12.55292 
1 1 1    6   11   37 f   38.201   9.3315   17.622   8.1006   26.033   11.412   9.0794   11.501   46.320   10.925   31.682   11.813 14.63835 16.09103 
1 1 1    6   11   38 o   18.306   7.7365   0.3326   5.5822  -2.6737   7.2257   4.7831   8.7917   18.755   8.3462   25.946   10.163 -7.190416 13.15093 
1 1 1    6   11   39 o   27.454   9.0732   8.4367   6.6373   16.872   8.5940  -4.0322   10.448   37.258   9.8959   22.339   9.9824 14.91877 14.05623 
1 1 1    6   11   40 o   55.325   10.189   37.230   12.447   37.230   12.447   0.0000   0.0000   55.325   10.189  ?   ?  0.000000 10.18894 
1 1 1    6   11   41 o  132.256   9.0086  207.389   27.150  207.389   27.150   0.0000   0.0000  132.256   9.0086  ?   ?  0.000000 9.008602 
1 1 1    6   11   42 o   25.771   8.7487   7.3773   6.1663   15.666   7.6310  -8.2192   10.467   35.647   9.2570   20.307   9.4184 15.33982 13.20595 
1 1 1    6   11   43 o  106.367   6.6873  133.212   16.224  122.191   21.203  148.779   25.198  100.619   9.2974  110.652   10.043 -10.03359 13.68588 
1 1 1    6   11   44 o   61.012   7.2428   44.598   9.9328   43.806   12.913   45.746   15.544   59.428   9.8214   59.848   11.749 -0.4198837 15.31335 
1 1 1    6   11   45 o   98.467   9.1024  118.342   20.315  118.342   20.315   0.0000   0.0000   98.467   9.1024  ?   ?  0.000000 9.102448 
1 1 1    6   11   46 o   58.278   12.409   44.766   16.070   0.0000   0.0000   44.766   16.070  ?   ?    58.278   12.409 0.000000 12.40891 
1 1 1    6   12    0 o  766.435   25.549  6813.28  448.270  6813.28  448.270   0.0000   0.0000  766.435   25.549  ?   ?  0.000000 25.54896 
1 1 1    6   12    1 o  514.655   17.939  3055.89  211.322  3055.89  211.322   0.0000   0.0000  514.655   17.939  ?   ?  0.000000 17.93877 
1 1 1    6   12    2 o  607.502   14.739  4245.48  205.261  4245.48  205.261   0.0000   0.0000  607.502   14.739  ?   ?  0.000000 14.73871 
1 1 1    6   12    3 o  148.632   6.4504  253.867   21.926  253.867   21.926   0.0000   0.0000  148.632   6.4504  ?   ?  0.000000 6.450356 
1 1 1    6   12    4 o   75.301   6.0912   65.457   10.425   65.457   10.425   0.0000   0.0000   75.301   6.0912  ?   ?  0.000000 6.091154 
1 1 1    6   12    5 o  498.385   12.487  2855.94  142.552  2855.94  142.552   0.0000   0.0000  498.385   12.487  ?   ?  0.000000 12.48685 
1 1 1    6   12    6 o  346.181   13.699  1379.81  108.504  1379.81  108.504   0.0000   0.0000  346.181   13.699  ?   ?  0.000000 13.69934 
1 1 1    6   12    8 o  356.457   13.995  1462.48  114.137  1462.48  114.137   0.0000   0.0000  356.457   13.995  ?   ?  0.000000 13.99477 
1 1 1    6   12    9 o  379.523   10.245  1654.27   89.051  1588.47  126.828  1718.24  125.063  371.476   14.924  386.458   14.140 -14.98145 20.55873 
1 1 1    6   12   10 o  793.170   18.647  7237.17  339.063  7279.40  480.423  7195.25  478.597  793.607   26.444  788.988   26.498 4.619141 37.43578 
1 1 1    6   12   11 o  931.071   21.609  9978.17  461.221 10153.36  653.116  9803.88  651.418  936.803   30.452  920.391   30.918 16.41187 43.39629 
1 1 1    6   12   12 o  795.895   18.733  7280.89  341.789  7149.10  484.080  7411.90  482.648  787.058   26.869  801.522   26.303 -14.46466 37.60025 
1 1 1    6   12   13 o  1080.24   24.864 13435.67  615.731 13612.65  871.136 13258.98  870.415  1084.38   35.090  1070.05   35.533 14.32837 49.93834 
1 1 1    6   12   14 o  558.752   13.785  3583.37  176.575  3762.13  249.509  3404.03  249.921  571.853   19.059  543.812   20.082 28.04120 27.68644 
1 1 1    6   12   15 o  557.471   13.732  3567.06  175.491  3602.48  247.202  3531.07  249.174  559.527   19.301  553.907   19.654 5.619568 27.54667 
1 1 1    6   12   16 o  746.581   17.600  6404.20  301.232  6260.11  424.111  6550.90  427.926  736.794   25.146  753.792   24.798 -16.99902 35.31641 
1 1 1    6   12   17 o  447.412   11.497  2298.54  117.824  2282.34  164.135  2315.76  169.239  445.452   16.100  448.668   16.482 -3.216278 23.04038 
1 1 1    6   12   18 o  493.358   12.456  2795.78  140.764  2882.02  195.482  2702.90  202.862  500.461   17.064  484.498   18.297 15.96283 25.01937 
1 1 1    6   12   19 o  114.293   6.1688  150.226   16.103  164.690   20.970  129.441   25.138  119.582   7.6903  105.685   10.515 13.89716 13.02739 
1 1 1    6   12   20 o  159.054   6.5432  290.622   23.807  298.488   31.211  279.677   36.815  161.075   8.4823  155.754   10.370 5.321777 13.39712 
1 1 1    6   12   21 o  253.615   7.9229  738.706   46.007  758.078   61.582  714.237   69.212  256.734   10.485  249.038   12.160 7.696915 16.05644 
1 1 1    6   12   22 o  357.698   13.265  1473.75  108.582  1473.75  108.582   0.0000   0.0000  357.698   13.265  ?   ?  0.000000 13.26468 
1 1 1    6   12   23 o  532.004   13.077  3257.85  159.486  3213.70  220.878  3305.94  230.526  527.013   18.310  534.383   18.847 -7.369995 26.27705 
1 1 1    6   12   24 o  164.631   6.7623  311.610   25.467  359.086   33.543  247.001   39.131  176.620   8.3078  146.024   11.790 30.59630 14.42268 
1 1 1    6   12   25 o  391.677   14.286  1773.38  128.056  1773.38  128.056   0.0000   0.0000  391.677   14.286  ?   ?  0.000000 14.28572 
1 1 1    6   12   26 o  214.705   9.7671  531.541   47.948  531.541   47.948   0.0000   0.0000  214.705   9.7671  ?   ?  0.000000 9.767135 
1 1 1    6   12   27 o  333.992   12.715  1290.07   97.179  1290.07   97.179   0.0000   0.0000  333.992   12.715  ?   ?  0.000000 12.71548 
1 1 1    6   12   28 f  169.379   8.8640  331.096   34.299  331.096   34.299   0.0000   0.0000  169.379   8.8640  ?   ?  0.000000 8.864017 
1 1 1    6   12   29 o  263.835   8.0860  801.828   48.849  804.875   65.980  798.131   72.669  263.800   10.934  262.424   12.112 1.375977 16.31737 
1 1 1    6   12   30 o  192.033   10.662  427.336   46.755   0.0000   0.0000  427.336   46.755  ?   ?   192.033   10.662 0.000000 10.66247 
1 1 1    6   12   31 o  273.751   8.2493  864.304   51.710  855.537   69.983  874.846   76.741  271.636   11.263  274.410   12.230 -2.773895 16.62598 
1 1 1    6   12   32 o  101.954   9.5661  121.105   22.097   0.0000   0.0000  121.105   22.097  ?   ?   101.954   9.5661 0.000000 9.566130 
1 1 1    6   12   33 o   60.033   9.9637   42.774   13.232   0.0000   0.0000   42.774   13.232  ?   ?    60.033   9.9637 0.000000 9.963651 
1 1 1    6   12   34 o  155.135   6.6297  277.637   23.523  284.090   30.995  268.872   36.125  156.579   8.6689  151.942   10.434 4.636597 13.56565 
1 1 1    6   12   35 o  272.652   8.1763  859.618   51.047  770.893   68.971  967.099   75.911  256.984   11.738  287.986   11.522 -31.00183 16.44800 
1 1 1    6   12   36 o  212.958   7.4675  524.526   36.400  527.981   48.844  520.210   54.588  212.895   10.036  210.854   11.335 2.040253 15.13947 
1 1 1    6   12   37 o  138.455   6.6671  221.889   21.099  227.357   27.856  214.530   32.315  139.670   8.7439  135.158   10.512 4.511795 13.67323 
1 1 1    6   12   38 o   35.949   8.8269   15.648   7.2201   14.525   9.5433   17.152   11.041   35.118   10.803   38.018   11.606 -2.900063 15.85565 
1 1 1    6   12   39 o  187.347   7.1831  408.486   30.793  385.798   41.033  437.736   46.590  180.816   9.9374  192.255   10.612 -11.43831 14.53866 
1 1 1    6   12   40 o   59.375   7.1168   41.632   9.4941   40.303   12.350   43.552   14.845   57.710   9.6774   59.536   11.290 -1.826054 14.86992 
1 1 1    6   12   41 f  115.617   6.6894  156.404   17.654  171.175   23.080  135.573   27.409  120.269   8.4243  105.515   11.518 14.75382 14.26999 
1 1 1    6   12   44 f   30.401   10.582   10.562   9.0378   10.562   9.0378   0.0000   0.0000   30.401   10.582  ?   ?  0.000000 10.58150 
1 1 1    6   12   45 o   53.745   8.1794   35.341   9.7603   45.078   12.920   22.396   14.896   60.127   9.7035   41.550   13.586 18.57701 16.69519 
1 1 1    6   12   46 o   72.069   10.059   65.275   16.166   65.275   16.166   0.0000   0.0000   72.069   10.059  ?   ?  0.000000 10.05877 
1 1 1    6   13    0 o  638.998   15.239  4696.93  223.225  4674.65  314.367  4719.59  317.024  635.986   21.593  639.020   21.672 -3.033997 30.59363 
1 1 1    6   13    1 o   47.389   8.5351   26.560   8.9314   26.560   8.9314   0.0000   0.0000   47.389   8.5351  ?   ?  0.000000 8.535141 
1 1 1    6   13    2 o  184.623   9.4475  392.262   39.853  392.262   39.853   0.0000   0.0000  184.623   9.4475  ?   ?  0.000000 9.447488 
1 1 1    6   13    3 o  164.070   6.4997  309.235   24.399  309.235   24.399   0.0000   0.0000  164.070   6.4997  ?   ?  0.000000 6.499726 
1 1 1    6   13    4 o  503.376   12.570  2911.23  145.056  2911.23  145.056   0.0000   0.0000  503.376   12.570  ?   ?  0.000000 12.57022 
1 1 1    6   13    5 o  416.298   10.868  1991.16  103.629  1991.16  103.629   0.0000   0.0000  416.298   10.868  ?   ?  0.000000 10.86793 
1 1 1    6   13    7 o  394.064   10.391  1783.53   93.790  1783.53   93.790   0.0000   0.0000  394.064   10.391  ?   ?  0.000000 10.39129 
1 1 1    6   13    8 o  383.398   14.694  1691.37  128.911  1691.37  128.911   0.0000   0.0000  383.398   14.694  ?   ?  0.000000 14.69423 
1 1 1    6   13    9 o  502.740   17.963  2909.91  206.691  2909.91  206.691   0.0000   0.0000  502.740   17.963  ?   ?  0.000000 17.96300 
1 1 1    6   13   10 o  1053.89   24.383 12796.84  589.090 12099.69  834.474 13489.41  831.732  1021.18   35.701  1079.01   33.666 -57.83276 49.07082 
1 1 1    6   13   11 o  116.144   6.4258  155.142   17.042  148.588   24.637  161.156   23.599  113.414   9.5650  118.214   8.7708 -4.799683 12.97751 
1 1 1    6   13   12 o  609.521   14.786  4265.22  206.602  4328.95  293.422  4202.56  290.953  613.216   20.903  604.170   21.039 9.046082 29.65793 
1 1 1    6   13   13 o  544.084   13.479  3397.57  168.125  3417.92  238.369  3377.42  237.165  545.020   19.108  541.776   19.126 3.244751 27.03505 
1 1 1    6   13   14 o  534.972   18.938  3293.20  231.885  3293.20  231.885   0.0000   0.0000  534.972   18.938  ?   ?  0.000000 18.93769 
1 1 1    6   13   15 o  574.679   14.097  3791.33  185.722  3945.20  262.134  3636.24  263.170  585.482   19.558  561.953   20.463 23.52917 28.30602 
1 1 1    6   13   16 o  294.001   8.7658  992.279   59.014  974.357   82.425  1011.13   84.531  291.108   12.379  296.554   12.462 -5.445831 17.56544 
1 1 1    6   13   17 o  732.466   17.427  6166.87  292.627  6430.80  411.788  5897.62  415.916  746.641   24.090  714.723   25.425 31.91772 35.02493 
1 1 1    6   13   18 o  606.364   14.548  4223.85  202.225  4050.32  282.722  4405.63  289.372  592.721   20.840  618.268   20.445 -25.54761 29.19360 
1 1 1    6   13   19 o  205.970   10.921  488.345   51.384   0.0000   0.0000  488.345   51.384  ?   ?   205.970   10.921 0.000000 10.92134 
1 1 1    6   13   20 o   88.021   5.9635   89.260   11.962  101.178   15.403   71.145   18.989   93.638   7.2314   77.961   10.924 15.67670 13.10106 
1 1 1    6   13   21 o   88.316   9.5839   90.603   19.093   0.0000   0.0000   90.603   19.093  ?   ?    88.316   9.5839 0.000000 9.583915 
1 1 1    6   13   22 o  391.029   10.340  1758.18   92.608  1755.60  126.599  1761.14  135.820  390.201   14.176  390.645   15.195 -0.4440918 20.78150 
1 1 1    6   13   23 o  196.246   6.9838  442.599   31.369  416.382   41.383  478.010   48.095  190.117   9.5254  203.649   10.336 -13.53224 14.05563 
1 1 1    6   13   24 o  343.224   9.4946  1355.36   74.634  1352.40  101.340  1358.87  110.327  342.300   12.938  342.904   14.065 -0.6036377 19.11035 
1 1 1    6   13   25 f   34.322   6.0856   13.925   4.6129   4.2816   5.8879   29.252   7.4228   22.498   8.4397   50.041   6.6339 -27.54260 10.73488 
1 1 1    6   13   26 o  277.632   12.564  891.495   79.757   0.0000   0.0000  891.495   79.757  ?   ?   277.632   12.564 0.000000 12.56390 
1 1 1    6   13   27 f  237.923   10.309  653.501   56.097  653.501   56.097   0.0000   0.0000  237.923   10.309  ?   ?  0.000000 10.30947 
1 1 1    6   13   28 o  251.251   10.651  729.574   61.208  729.574   61.208   0.0000   0.0000  251.251   10.651  ?   ?  0.000000 10.65098 
1 1 1    6   13   30 o  299.318   8.5855  1033.36   58.851  948.634   79.667  1135.14   87.312  285.863   12.185  312.743   12.202 -26.88052 17.24387 
1 1 1    6   13   31 o  191.571   7.0243  422.918   30.796  416.359   40.835  431.570   46.896  189.673   9.4208  192.861   10.648 -3.188065 14.21759 
1 1 1    6   13   32 o  250.391   7.9602  723.393   45.634  732.572   61.327  712.004   68.310  251.321   10.669  247.351   12.083 3.969986 16.11915 
1 1 1    6   13   33 o  132.620   6.3945  202.873   19.384  192.909   25.279  217.091   30.196  128.982   8.5986  136.655   9.7019 -7.673676 12.96393 
1 1 1    6   13   34 o  166.656   10.546  323.570   40.086   0.0000   0.0000  323.570   40.086  ?   ?   166.656   10.546 0.000000 10.54645 
1 1 1    6   13   35 o  170.165   10.648  337.880   41.329   0.0000   0.0000  337.880   41.329  ?   ?   170.165   10.648 0.000000 10.64798 
1 1 1    6   13   36 o  108.921   6.5516  137.354   16.284  146.142   21.496  125.523   24.943  112.006   8.4338  103.233   10.694 8.772835 13.61986 
1 1 1    6   13   37 o   96.421   6.6476  107.938   14.604  129.417   19.283   79.045   22.365  105.328   8.0468   81.031   12.436 24.29726 14.81259 
1 1 1    6   13   38 o  134.542   6.7691  210.230   20.811  233.805   27.497  178.619   31.841  141.375   8.5239  122.466   11.475 18.90873 14.29454 
1 1 1    6   13   39 o   33.866   8.3435   13.933   6.4346   8.1954   8.7956   20.540   9.4381   28.668   10.391   40.938   10.116 -12.26989 14.50200 
1 1 1    6   13   40 o  134.990   6.8961  212.895   21.270  249.699   28.282  164.975   32.271  145.517   8.5153  116.375   12.281 29.14175 14.94468 
1 1 1    6   13   41 o  104.567   6.7644  128.240   16.128  154.374   21.361   93.587   24.598  114.174   8.2162   86.717   12.754 27.45700 15.17143 
1 1 1    6   13   42 o   48.177   11.680   29.439   12.765   0.0000   0.0000   29.439   12.765  ?   ?    48.177   11.680 0.000000 11.68033 
1 1 1    6   13   43 o   52.212   8.0960   33.109   9.3767   41.383   12.458   22.295   14.242   57.842   9.7409   41.849   13.247 15.99264 16.44313 
1 1 1    6   13   44 o   38.984   8.9552   19.020   7.8345   24.813   10.366   11.300   11.965   44.145   10.413   32.483   12.062 11.66198 15.93446 
1 1 1    6   13   45 o   58.497   10.529   43.381   13.601   43.381   13.601   0.0000   0.0000   58.497   10.529  ?   ?  0.000000 10.52935 
1 1 1    6   13   46 o   33.396   10.881   13.997   9.5599   13.997   9.5599   0.0000   0.0000   33.396   10.881  ?   ?  0.000000 10.88116 
1 1 1    6   14    0 o  676.066   16.052  5256.46  248.784  5394.90  350.528  5115.95  353.154  683.476   22.402  665.373   23.188 18.10260 32.24181 
1 1 1    6   14    1 o  172.887   6.6461  343.310   26.292  375.953   36.348  307.491   38.075  180.800   8.7961  163.357   10.219 17.44273 13.48294 
1 1 1    6   14    2 o  291.358   11.778  976.384   78.508  976.384   78.508   0.0000   0.0000  291.358   11.778  ?   ?  0.000000 11.77836 
1 1 1    6   14    3 o  492.612   17.255  2795.57  194.560  2795.57  194.560   0.0000   0.0000  492.612   17.255  ?   ?  0.000000 17.25524 
1 1 1    6   14    4 o  156.432   6.6219  281.147   23.693  281.147   23.693   0.0000   0.0000  156.432   6.6219  ?   ?  0.000000 6.621924 
1 1 1    6   14    6 o  760.476   17.653  6651.51  307.761  6651.51  307.761   0.0000   0.0000  760.476   17.653  ?   ?  0.000000 17.65343 
1 1 1    6   14    7 f  570.361   13.711  3735.82  179.273  3735.82  179.273   0.0000   0.0000  570.361   13.711  ?   ?  0.000000 13.71090 
1 1 1    6   14    8 o  234.583   7.7727  631.794   41.741  631.794   41.741   0.0000   0.0000  234.583   7.7727  ?   ?  0.000000 7.772651 
1 1 1    6   14    9 o   91.136   9.1093   96.219   18.777   96.219   18.777   0.0000   0.0000   91.136   9.1093  ?   ?  0.000000 9.109334 
1 1 1    6   14   10 o  454.086   16.625  2371.62  172.772  2371.62  172.772   0.0000   0.0000  454.086   16.625  ?   ?  0.000000 16.62533 
1 1 1    6   14   11 o   41.075   9.5521   20.133   8.8239   20.133   8.8239   0.0000   0.0000   41.075   9.5521  ?   ?  0.000000 9.552078 
1 1 1    6   14   12 o  664.995   22.719  5093.77  345.835  5093.77  345.835   0.0000   0.0000  664.995   22.719  ?   ?  0.000000 22.71902 
1 1 1    6   14   13 o  350.197   9.7404  1407.79   78.121  1464.96  111.969  1353.57  109.048  356.988   13.707  343.113   13.892 13.87524 19.51644 
1 1 1    6   14   14 o  278.484   8.5136  890.276   54.288  954.982   77.632  828.353   75.944  288.247   11.773  268.380   12.377 19.86646 17.08213 
1 1 1    6   14   15 o  648.302   15.608  4827.51  231.960  4889.02  328.731  4766.51  327.354  651.382   22.046  643.130   22.237 8.251770 31.31309 
1 1 1    6   14   16 o  581.764   14.240  3886.69  189.918  4001.22  267.840  3770.88  269.336  589.421   19.850  572.082   20.570 17.33844 28.58643 
1 1 1    6   14   17 o  449.022   16.273  2320.47  167.229  2320.47  167.229   0.0000   0.0000  449.022   16.273  ?   ?  0.000000 16.27281 
1 1 1    6   14   18 f  337.953   9.5324  1311.60   73.777  1407.67  102.057  1206.44  106.777  349.868   12.746  323.704   14.425 26.16437 19.24948 
1 1 1    6   14   20 o  720.595   17.358  5983.83  286.735  6333.62  400.703  5616.75  410.483  739.294   23.674  695.443   25.792 43.85144 35.00974 
1 1 1    6   14   21 o   29.756   6.4915   10.555   4.3032   11.347   5.4048   9.1836   7.1121   30.839   7.6755   28.825   9.3848 2.013823 12.12386 
1 1 1    6   14   22 o  386.396   15.151  1724.40  133.944   0.0000   0.0000  1724.40  133.944  ?   ?   386.396   15.151 0.000000 15.15070 
1 1 1    6   14   23 o  326.589   13.730  1232.01  102.565   0.0000   0.0000  1232.01  102.565  ?   ?   326.589   13.730 0.000000 13.72993 
1 1 1    6   14   24 o  227.403   7.6243  594.673   39.690  626.719   52.628  552.408   60.439  233.205   9.8665  218.610   12.107 14.59546 15.61849 
1 1 1    6   14   27 o  170.148   6.8870  333.228   26.808  362.436   35.012  291.843   41.677  177.255   8.6424  158.585   11.543 18.66922 14.41977 
1 1 1    6   14   28 o  139.181   6.5236  223.115   20.757  241.275   26.880  196.291   32.668  144.558   8.1441  129.904   11.075 14.65384 13.74742 
1 1 1    6   14   29 o   36.210   9.8821   15.618   8.4303   0.0000   0.0000   15.618   8.4303  ?   ?    36.210   9.8821 0.000000 9.882059 
1 1 1    6   14   31 o  213.661   9.9111  528.784   48.413  528.784   48.413   0.0000   0.0000  213.661   9.9111  ?   ?  0.000000 9.911123 
1 1 1    6   14   32 o  180.920   9.2768  379.171   38.347  379.171   38.347   0.0000   0.0000  180.920   9.2768  ?   ?  0.000000 9.276794 
1 1 1    6   14   33 o   68.051   6.2791   53.748   9.6852   46.995   12.260   64.960   15.797   63.204   8.6912   74.348   9.4839 -11.14387 12.86399 
1 1 1    6   14   34 o   68.950   6.7374   55.299   10.514   56.536   13.771   53.570   16.279   69.363   8.8628   67.056   10.969 2.306946 14.10173 
1 1 1    6   14   35 o  165.541   7.1131  316.865   26.931  378.214   35.690  235.750   41.039  180.522   8.6494  141.288   12.809 39.23335 15.45618 
1 1 1    6   14   36 o  183.213   11.029  393.823   46.108   0.0000   0.0000  393.823   46.108  ?   ?   183.213   11.029 0.000000 11.02896 
1 1 1    6   14   37 o   58.066   11.103   40.863   14.241   0.0000   0.0000   40.863   14.241  ?   ?    58.066   11.103 0.000000 11.10303 
1 1 1    6   14   38 o  107.898   10.367  138.317   25.328   0.0000   0.0000  138.317   25.328  ?   ?   107.898   10.367 0.000000 10.36693 
1 1 1    6   14   39 o   71.349   10.681   61.607   16.933   0.0000   0.0000   61.607   16.933  ?   ?    71.349   10.681 0.000000 10.68086 
1 1 1    6   14   40 o   89.939   6.8850   94.901   14.088  118.736   18.772   64.169   21.315  100.185   8.2465   71.427   13.512 28.75799 15.82991 
1 1 1    6   14   41 o   61.842   6.3694   45.074   8.9008   57.922   13.556   35.337   11.801   69.435   8.7071   53.586   9.9738 15.84898 13.23970 
1 1 1    6   14   42 o   44.790   7.1476   24.153   7.0924   28.770   10.709   20.545   9.4661   48.030   10.049   40.469   10.207 7.561337 14.32350 
1 1 1    6   14   43 o   21.976   7.7285   5.1496   4.8288   7.2586   6.9860   3.2200   6.6821   26.029   9.2822   21.941   8.7752 4.087976 12.77350 
1 1 1    6   15    0 o  1121.36   25.811 14514.01  663.516 15170.71  937.006 13853.52  939.708  1142.24   35.828  1090.67   37.640 51.56970 51.96562 
1 1 1    6   15    1 o  726.618   16.875  6070.09  281.085  5317.55  396.074  6833.67  398.971  678.301   25.517  769.712   22.635 -91.41046 34.10971 
1 1 1    6   15    2 o  540.898   18.621  3369.77  230.555  3369.77  230.555   0.0000   0.0000  540.898   18.621  ?   ?  0.000000 18.62123 
1 1 1    6   15    3 f  1221.97   39.884 17415.79  1115.77 17415.79  1115.77   0.0000   0.0000  1221.97   39.884  ?   ?  0.000000 39.88389 
1 1 1    6   15    5 o  639.065   15.135  4691.42  221.728  4691.42  221.728   0.0000   0.0000  639.065   15.135  ?   ?  0.000000 15.13478 
1 1 1    6   15    6 o  645.592   15.356  4787.45  227.263  4787.45  227.263   0.0000   0.0000  645.592   15.356  ?   ?  0.000000 15.35578 
1 1 1    6   15    7 o  410.357   10.547  1933.24   99.139  1933.24   99.139   0.0000   0.0000  410.357   10.547  ?   ?  0.000000 10.54737 
1 1 1    6   15    8 o  533.039   13.127  3261.21  160.405  3261.21  160.405   0.0000   0.0000  533.039   13.127  ?   ?  0.000000 13.12687 
1 1 1    6   15    9 o  372.233   9.8381  1590.45   83.878  1590.45   83.878   0.0000   0.0000  372.233   9.8381  ?   ?  0.000000 9.838143 
1 1 1    6   15   10 o  396.379   15.096  1806.56  136.920  1806.56  136.920   0.0000   0.0000  396.379   15.096  ?   ?  0.000000 15.09561 
1 1 1    6   15   11 o  710.117   24.035  5811.58  390.697  5811.58  390.697   0.0000   0.0000  710.117   24.035  ?   ?  0.000000 24.03460 
1 1 1    6   15   12 o  664.524   16.015  5071.68  243.972  5071.68  243.972   0.0000   0.0000  664.524   16.015  ?   ?  0.000000 16.01514 
1 1 1    6   15   13 o  158.921   6.7973  290.127   24.706  290.127   24.706   0.0000   0.0000  158.921   6.7973  ?   ?  0.000000 6.797274 
1 1 1    6   15   14 o  336.130   13.136  1298.96  101.030  1298.96  101.030   0.0000   0.0000  336.130   13.136  ?   ?  0.000000 13.13648 
1 1 1    6   15   15 o  204.449   10.742  480.954   50.169  480.954   50.169   0.0000   0.0000  204.449   10.742  ?   ?  0.000000 10.74184 
1 1 1    6   15   16 o  1249.12   40.990 18221.62  1172.18 18221.62  1172.18   0.0000   0.0000  1249.12   40.990  ?   ?  0.000000 40.99014 
1 1 1    6   15   17 o  559.109   19.478  3603.84  249.278  3603.84  249.278   0.0000   0.0000  559.109   19.478  ?   ?  0.000000 19.47838 
1 1 1    6   15   18 o  428.930   11.135  2113.97  109.401  2127.05  153.437  2100.44  156.029  429.756   15.600  427.007   15.967 2.748352 22.32321 
1 1 1    6   15   20 o  373.914   14.695  1612.40  125.719   0.0000   0.0000  1612.40  125.719  ?   ?   373.914   14.695 0.000000 14.69524 
1 1 1    6   15   22 o  260.309   12.137  781.860   72.229   0.0000   0.0000  781.860   72.229  ?   ?   260.309   12.137 0.000000 12.13727 
1 1 1    6   15   24 o   54.620   9.9270   35.391   11.972   0.0000   0.0000   35.391   11.972  ?   ?    54.620   9.9270 0.000000 9.927022 
1 1 1    6   15   25 o  118.748   9.9335  163.488   26.794   0.0000   0.0000  163.488   26.794  ?   ?   118.748   9.9335 0.000000 9.933481 
1 1 1    6   15   27 o  115.891   6.2233  154.744   16.473  151.932   21.199  159.029   26.173  114.621   8.1202  117.045   9.8455 -2.423340 12.76212 
1 1 1    6   15   29 o   37.793   6.5068   16.888   5.4340   17.951   6.8866   15.133   8.8459   38.773   8.0128   35.782   10.256 2.991600 13.01485 
1 1 1    6   15   30 o  239.460   12.068  666.848   66.031   0.0000   0.0000  666.848   66.031  ?   ?   239.460   12.068 0.000000 12.06759 
1 1 1    6   15   31 o  131.110   10.521  200.230   31.356   0.0000   0.0000  200.230   31.356  ?   ?   131.110   10.521 0.000000 10.52081 
1 1 1    6   15   32 o  266.034   8.4004  817.717   51.167  826.523   68.507  806.607   76.949  266.636   11.233  262.844   12.809 3.791809 17.03668 
1 1 1    6   15   33 o  162.941   9.2244  308.196   34.315  308.196   34.315   0.0000   0.0000  162.941   9.2244  ?   ?  0.000000 9.224362 
1 1 1    6   15   35 o  168.350   9.5064  330.289   36.539  330.289   36.539   0.0000   0.0000  168.350   9.5064  ?   ?  0.000000 9.506391 
1 1 1    6   15   37 o   52.302   6.6022   32.154   7.7399   34.574   11.837   30.347   10.230   53.493   10.021   50.217   9.2260 3.276199 13.62126 
1 1 1    6   15   38 o   82.783   6.9370   80.162   13.044  101.539   17.238   51.525   19.951   92.900   8.1776   64.174   13.960 28.72606 16.17868 
1 1 1    6   15   39 f   59.575   8.5959   42.498   11.401   0.0000   0.0000   42.498   11.401  ?   ?    59.575   8.5959 0.000000 8.595890 
1 1 1    6   15   40 o   19.197   8.2471  -0.2009   6.5291   0.0000   0.0000  -0.2009   6.5291  ?   ?    19.197   8.2471 0.000000 8.247063 
1 1 1    6   15   41 o   61.428   11.483   47.202   15.576   0.0000   0.0000   47.202   15.576  ?   ?    61.428   11.483 0.000000 11.48320 
1 1 1    6   15   42 f   28.719   9.8418   9.3544   7.8067   0.0000   0.0000   9.3544   7.8067  ?   ?    28.719   9.8418 0.000000 9.841795 
1 1 1    6   15   43 o   22.807   9.0623   3.7477   7.0806   0.0000   0.0000   3.7477   7.0806  ?   ?    22.807   9.0623 0.000000 9.062295 
1 1 1    6   16    0 o  321.763   8.9212  1188.45   65.741  1185.57   91.864  1191.46   94.122  321.146   12.502  321.923   12.779 -0.7777710 17.87748 
1 1 1    6   16    1 o  440.408   15.704  2230.89  158.299  2230.89  158.299   0.0000   0.0000  440.408   15.704  ?   ?  0.000000 15.70436 
1 1 1    6   16    2 o  114.144   6.0032  149.801   15.653  157.837   21.449  140.644   22.896  117.037   8.0433  110.354   9.1322 6.683365 12.16925 
1 1 1    6   16    3 o  375.048   14.233  1617.43  122.149   0.0000   0.0000  1617.43  122.149  ?   ?   375.048   14.233 0.000000 14.23286 
1 1 1    6   16    4 o  335.897   12.869  1296.94   98.913  1296.94   98.913   0.0000   0.0000  335.897   12.869  ?   ?  0.000000 12.86921 
1 1 1    6   16    5 o  742.851   24.660  6363.54  419.368  6363.54  419.368   0.0000   0.0000  742.851   24.660  ?   ?  0.000000 24.66019 
1 1 1    6   16    6 o  403.682   14.695  1873.55  135.764  1873.55  135.764   0.0000   0.0000  403.682   14.695  ?   ?  0.000000 14.69501 
1 1 1    6   16    7 o  443.809   11.371  2261.40  115.597  2261.40  115.597   0.0000   0.0000  443.809   11.371  ?   ?  0.000000 11.37130 
1 1 1    6   16    8 o  648.581   21.800  4844.54  323.673  4844.54  323.673   0.0000   0.0000  648.581   21.800  ?   ?  0.000000 21.80021 
1 1 1    6   16    9 o  558.886   13.704  3585.38  175.582  3585.38  175.582   0.0000   0.0000  558.886   13.704  ?   ?  0.000000 13.70433 
1 1 1    6   16   10 f  345.379   9.5302  1369.30   75.384  1369.30   75.384   0.0000   0.0000  345.379   9.5302  ?   ?  0.000000 9.530189 
1 1 1    6   16   11 o  414.750   15.630  1978.38  148.341  1978.38  148.341   0.0000   0.0000  414.750   15.630  ?   ?  0.000000 15.62984 
1 1 1    6   16   12 o  378.342   14.694  1646.20  127.203  1646.20  127.203   0.0000   0.0000  378.342   14.694  ?   ?  0.000000 14.69405 
1 1 1    6   16   13 o  552.572   13.516  3505.59  171.219  3505.59  171.219   0.0000   0.0000  552.572   13.516  ?   ?  0.000000 13.51646 
1 1 1    6   16   14 o  999.157   22.706 11500.67  520.089 11500.67  520.089   0.0000   0.0000  999.157   22.706  ?   ?  0.000000 22.70620 
1 1 1    6   16   15 o  502.262   18.081  2905.58  207.848  2905.58  207.848   0.0000   0.0000  502.262   18.081  ?   ?  0.000000 18.08112 
1 1 1    6   16   16 o  579.840   20.294  3877.98  269.341  3877.98  269.341   0.0000   0.0000  579.840   20.294  ?   ?  0.000000 20.29390 
1 1 1    6   16   17 o  800.818   26.825  7434.85  491.761  7434.85  491.761   0.0000   0.0000  800.818   26.825  ?   ?  0.000000 26.82465 
1 1 1    6   16   19 o  242.252   7.5671  674.143   41.973  674.143   41.973   0.0000   0.0000  242.252   7.5671  ?   ?  0.000000 7.567145 
1 1 1    6   16   31 o  190.779   11.304  423.712   49.219   0.0000   0.0000  423.712   49.219  ?   ?   190.779   11.304 0.000000 11.30449 
1 1 1    6   16   32 o  192.427   11.472  431.858   50.378   0.0000   0.0000  431.858   50.378  ?   ?   192.427   11.472 0.000000 11.47228 
1 1 1    6   16   33 o  112.720   6.7931  146.964   17.472  131.732   22.618  169.503   27.514  106.245   9.3829  120.475   10.054 -14.23013 13.75196 
1 1 1    6   16   34 o  251.555   12.847  743.784   73.838   0.0000   0.0000  743.784   73.838  ?   ?   251.555   12.847 0.000000 12.84662 
1 1 1    6   16   35 o  170.468   8.0203  337.371   31.254   0.0000   0.0000  337.371   31.254  ?   ?   170.468   8.0203 0.000000 8.020258 
1 1 1    6   16   36 o   71.569   8.2506   60.286   13.289   0.0000   0.0000   60.286   13.289  ?   ?    71.569   8.2506 0.000000 8.250551 
1 1 1    6   16   37 o  123.084   11.830  181.390   32.969   0.0000   0.0000  181.390   32.969  ?   ?   123.084   11.830 0.000000 11.82966 
1 1 1    6   16   38 o   42.420   13.627   21.576   15.026   0.0000   0.0000   21.576   15.026  ?   ?    42.420   13.627 0.000000 13.62699 
1 1 1    6   16   39 o  102.449   12.533  128.898   28.823   0.0000   0.0000  128.898   28.823  ?   ?   102.449   12.533 0.000000 12.53329 
1 1 1    6   16   40 o   56.638   8.8710   38.849   11.140   0.0000   0.0000   38.849   11.140  ?   ?    56.638   8.8710 0.000000 8.870972 
1 1 1    6   16   41 o   55.163   9.0335   37.178   11.029   0.0000   0.0000   37.178   11.029  ?   ?    55.163   9.0335 0.000000 9.033507 
1 1 1    6   16   42 o   28.332   9.1339   9.5231   6.7467   0.0000   0.0000   9.5231   6.7467  ?   ?    28.332   9.1339 0.000000 9.133909 
1 1 1    6   17    0 o  553.870   18.969  3530.67  240.502  3530.67  240.502   0.0000   0.0000  553.870   18.969  ?   ?  0.000000 18.96941 
1 1 1    6   17    1 o  810.574   18.699  7552.40  347.471  6912.76  489.973  8199.54  492.837  773.704   27.669  843.179   25.526 -69.47534 37.64535 
1 1 1    6   17    2 o  874.639   20.258  8797.52  406.182  8851.27  572.923  8743.21  575.946  875.420   28.587  869.978   28.919 5.442444 40.66309 
1 1 1    6   17    3 o  583.606   14.000  3910.09  187.302  3759.67  263.325  4064.13  266.473  571.444   20.133  594.228   19.588 -22.78400 28.08946 
1 1 1    6   17    4 o  810.095   18.951  7543.53  351.932  7871.77  496.047  7210.86  499.386  826.051   26.228  790.302   27.607 35.74933 38.07930 
1 1 1    6   17    5 o  738.747   24.517  6291.90  414.621  6291.90  414.621   0.0000   0.0000  738.747   24.517  ?   ?  0.000000 24.51651 
1 1 1    6   17    6 o  161.066   8.9037  298.446   32.748  298.446   32.748   0.0000   0.0000  161.066   8.9037  ?   ?  0.000000 8.903687 
1 1 1    6   17    7 o  931.195   21.561  9975.60  460.265  9975.60  460.265   0.0000   0.0000  931.195   21.561  ?   ?  0.000000 21.56094 
1 1 1    6   17    8 o  999.359   22.971 11495.91  526.252 11495.91  526.252   0.0000   0.0000  999.359   22.971  ?   ?  0.000000 22.97063 
1 1 1    6   17    9 o  1126.87   26.018 14636.26  672.112 14636.26  672.112   0.0000   0.0000  1126.87   26.018  ?   ?  0.000000 26.01760 
1 1 1    6   17   10 o  1195.84   27.266 16495.37  747.482 16495.37  747.482   0.0000   0.0000  1195.84   27.266  ?   ?  0.000000 27.26640 
1 1 1    6   17   11 o  391.678   10.312  1761.33   92.509  1761.33   92.509   0.0000   0.0000  391.678   10.312  ?   ?  0.000000 10.31180 
1 1 1    6   17   12 o  745.861   25.183  6422.09  429.978  6422.09  429.978   0.0000   0.0000  745.861   25.183  ?   ?  0.000000 25.18327 
1 1 1    6   17   13 o  731.333   24.775  6176.28  414.763  6176.28  414.763   0.0000   0.0000  731.333   24.775  ?   ?  0.000000 24.77499 
1 1 1    6   17   14 o  638.609   15.278  4687.02  223.659  4687.02  223.659   0.0000   0.0000  638.609   15.278  ?   ?  0.000000 15.27751 
1 1 1    6   17   15 o  491.409   12.304  2775.03  138.494  2775.03  138.494   0.0000   0.0000  491.409   12.304  ?   ?  0.000000 12.30351 
1 1 1    6   17   16 o  541.797   13.089  3373.22  162.574  3373.22  162.574   0.0000   0.0000  541.797   13.089  ?   ?  0.000000 13.08926 
1 1 1    6   17   17 o  174.819   6.7779  351.117   27.112  351.117   27.112   0.0000   0.0000  174.819   6.7779  ?   ?  0.000000 6.777892 
1 1 1    6   17   18 o  184.588   10.008  392.528   42.190  392.528   42.190   0.0000   0.0000  184.588   10.008  ?   ?  0.000000 10.00774 
1 1 1    6   17   36 o  239.398   12.630  683.028   69.071   0.0000   0.0000  683.028   69.071  ?   ?   239.398   12.630 0.000000 12.63039 
1 1 1    6   17   39 o   25.921   10.376   4.3939   9.3500   0.0000   0.0000   4.3939   9.3500  ?   ?    25.921   10.376 0.000000 10.37576 
1 1 1    6   17   40 o   45.421   13.104   26.295   14.396   0.0000   0.0000   26.295   14.396  ?   ?    45.421   13.104 0.000000 13.10366 
1 1 1    6   17   41 o   60.692   13.639   48.110   18.513   0.0000   0.0000   48.110   18.513  ?   ?    60.692   13.639 0.000000 13.63901 
1 1 1    6   18    0 o  483.767   12.021  2685.78  133.314  2738.34  187.364  2631.89  189.726  487.910   16.776  478.264   17.333 9.646362 24.12222 
1 1 1    6   18    1 o  518.411   12.709  3084.62  151.035  3088.77  212.346  3080.37  214.867  518.109   17.905  517.376   18.144 0.7331543 25.49126 
1 1 1    6   18    2 o  305.480   12.420  1072.77   86.793   0.0000   0.0000  1072.77   86.793  ?   ?   305.480   12.420 0.000000 12.41969 
1 1 1    6   18    3 o  478.886   11.965  2631.77  131.357  2740.27  184.325  2519.81  187.244  488.121   16.496  467.951   17.485 20.17017 24.03864 
1 1 1    6   18    4 f  306.952   8.6432  1081.48   60.759  1031.60   84.566  1134.72   87.355  299.558   12.341  314.211   12.150 -14.65271 17.31843 
1 1 1    6   18    5 o  219.695   10.029  554.848   50.379  554.848   50.379   0.0000   0.0000  219.695   10.029  ?   ?  0.000000 10.02947 
1 1 1    6   18    6 o  386.110   14.178  1713.99  125.285  1713.99  125.285   0.0000   0.0000  386.110   14.178  ?   ?  0.000000 14.17836 
1 1 1    6   18    7 o  992.803   32.429 11411.70  737.086 11411.70  737.086   0.0000   0.0000  992.803   32.429  ?   ?  0.000000 32.42940 
1 1 1    6   18    8 o  670.877   16.104  5170.69  247.668  5170.69  247.668   0.0000   0.0000  670.877   16.104  ?   ?  0.000000 16.10376 
1 1 1    6   18    9 o  433.098   11.182  2153.91  110.923  2153.91  110.923   0.0000   0.0000  433.098   11.182  ?   ?  0.000000 11.18151 
1 1 1    6   18   10 o  410.010   10.328  1930.08   96.994  1930.08   96.994   0.0000   0.0000  410.010   10.328  ?   ?  0.000000 10.32757 
1 1 1    6   18   11 o  527.757   12.959  3198.01  156.780  3198.01  156.780   0.0000   0.0000  527.757   12.959  ?   ?  0.000000 12.95857 
1 1 1    6   18   12 o  424.400   15.960  2073.24  155.005  2073.24  155.005   0.0000   0.0000  424.400   15.960  ?   ?  0.000000 15.96046 
1 1 1    6   18   13 o  657.620   22.598  4993.62  340.175  4993.62  340.175   0.0000   0.0000  657.620   22.598  ?   ?  0.000000 22.59818 
1 1 1    6   18   14 o  216.015   7.1608  535.816   35.411  535.816   35.411   0.0000   0.0000  216.015   7.1608  ?   ?  0.000000 7.160758 
1 1 1    6   18   15 o  444.274   11.448  2268.55  116.501  2268.55  116.501   0.0000   0.0000  444.274   11.448  ?   ?  0.000000 11.44828 
1 1 1    6   18   16 o  711.227   24.325  5868.29  396.021  5868.29  396.021   0.0000   0.0000  711.227   24.325  ?   ?  0.000000 24.32490 
1 1 1    6   18   17 o  382.572   14.906  1688.37  130.481  1688.37  130.481   0.0000   0.0000  382.572   14.906  ?   ?  0.000000 14.90622 
1 1 1    6   19    0 f  1037.40   33.975 12480.43  806.893   0.0000   0.0000 12480.43  806.893  ?   ?   1037.40   33.975 0.000000 33.97463 
1 1 1    6   19    1 o  609.263   20.801  4276.55  290.101   0.0000   0.0000  4276.55  290.101  ?   ?   609.263   20.801 0.000000 20.80097 
1 1 1    6   19    2 o  518.261   12.688  3083.21  150.746  3037.42  211.837  3130.19  214.563  513.704   18.016  521.505   17.974 -7.800537 25.44900 
1 1 1    6   19    3 o  534.530   13.037  3280.08  159.750  3267.25  224.441  3293.26  227.430  532.761   18.404  534.859   18.577 -2.098083 26.14994 
1 1 1    6   19    4 o  133.798   6.1696  205.702   18.873  204.149   25.877  207.466   27.585  133.140   8.5229  134.184   9.0200 -1.043945 12.40968 
1 1 1    6   19    5 o  722.033   16.897  5991.40  279.684  5774.87  393.762  6211.86  397.327  707.459   24.315  733.896   23.647 -26.43768 33.91798 
1 1 1    6   19    6 o  149.285   8.6932  256.493   29.622  256.493   29.622   0.0000   0.0000  149.285   8.6932  ?   ?  0.000000 8.693154 
1 1 1    6   19    7 o  330.487   12.684  1255.70   95.917  1255.70   95.917   0.0000   0.0000  330.487   12.684  ?   ?  0.000000 12.68380 
1 1 1    6   19    8 o  635.399   21.386  4654.04  311.070  4654.04  311.070   0.0000   0.0000  635.399   21.386  ?   ?  0.000000 21.38608 
1 1 1    6   19    9 f  908.431   21.492  9505.11  447.582  9505.11  447.582   0.0000   0.0000  908.431   21.492  ?   ?  0.000000 21.49226 
1 1 1    6   19   10 o  346.263   13.943  1379.51  110.448  1379.51  110.448   0.0000   0.0000  346.263   13.943  ?   ?  0.000000 13.94254 
1 1 1    6   19   11 o  452.405   11.202  2349.55  116.175  2349.55  116.175   0.0000   0.0000  452.405   11.202  ?   ?  0.000000 11.20171 
1 1 1    6   19   12 o   64.550   6.2124   48.225   9.0795   48.225   9.0795   0.0000   0.0000   64.550   6.2124  ?   ?  0.000000 6.212431 
1 1 1    6   19   13 o  241.655   11.633  672.244   64.253  672.244   64.253   0.0000   0.0000  241.655   11.633  ?   ?  0.000000 11.63266 
1 1 1    6   19   14 o  621.030   21.602  4460.96  307.076  4460.96  307.076   0.0000   0.0000  621.030   21.602  ?   ?  0.000000 21.60209 
1 1 1    6   19   15 o  262.838   10.937  795.101   65.754  795.101   65.754   0.0000   0.0000  262.838   10.937  ?   ?  0.000000 10.93666 
1 1 1    6   19   16 o  317.535   8.7675  1158.67   63.761  1158.67   63.761   0.0000   0.0000  317.535   8.7675  ?   ?  0.000000 8.767537 
1 1 1    6   19   17 o  442.419   16.540  2263.18  167.453  2263.18  167.453   0.0000   0.0000  442.419   16.540  ?   ?  0.000000 16.53962 
1 1 1    6   19   18 o  546.603   19.437  3468.97  243.167  3468.97  243.167   0.0000   0.0000  546.603   19.437  ?   ?  0.000000 19.43683 
1 1 1    6   20    0 o  825.341   27.356  7877.65  516.868   0.0000   0.0000  7877.65  516.868  ?   ?   825.341   27.356 0.000000 27.35571 
1 1 1    6   20    1 o  800.961   26.616  7415.44  488.030   0.0000   0.0000  7415.44  488.030  ?   ?   800.961   26.616 0.000000 26.61578 
1 1 1    6   20    2 o  1118.11   25.510 14425.84  653.872 13880.61  923.230 14974.59  926.207  1092.20   36.926  1135.04   35.640 -42.84546 51.31994 
1 1 1    6   20    3 o  690.690   16.185  5482.88  256.275  5118.34  360.876  5853.76  364.000  665.897   23.678  712.459   22.314 -46.56158 32.53552 
1 1 1    6   20    4 o  425.412   10.775  2078.22  104.995  1875.22  146.930  2290.04  150.091  403.633   15.910  446.237   14.692 -42.60422 21.65625 
1 1 1    6   20    5 o  304.684   8.6188  1065.75   60.139  1041.08   83.585  1092.23   86.594  300.897   12.142  308.201   12.281 -7.304108 17.27003 
1 1 1    6   20    6 o  851.197   19.738  8339.99  385.144  8266.13  542.798  8414.88  546.573  845.149   28.055  852.744   27.998 -7.594849 39.63504 
1 1 1    6   20    7 o  332.831   9.4160  1272.03   71.772  1272.03   71.772   0.0000   0.0000  332.831   9.4160  ?   ?  0.000000 9.416034 
1 1 1    6   20    8 o  1121.04   36.658 14649.42  940.813 14649.42  940.813   0.0000   0.0000  1121.04   36.658  ?   ?  0.000000 36.65800 
1 1 1    6   20    9 o  169.359   9.0122  330.030   34.864  330.030   34.864   0.0000   0.0000  169.359   9.0122  ?   ?  0.000000 9.012217 
1 1 1    6   20   10 o  485.423   12.048  2706.20  134.073  2706.20  134.073   0.0000   0.0000  485.423   12.048  ?   ?  0.000000 12.04820 
1 1 1    6   20   11 o  419.056   10.822  2017.68  103.873  2017.68  103.873   0.0000   0.0000  419.056   10.822  ?   ?  0.000000 10.82167 
1 1 1    6   20   12 o  269.624   8.3747  835.040   51.701  835.040   51.701   0.0000   0.0000  269.624   8.3747  ?   ?  0.000000 8.374667 
1 1 1    6   20   13 o  150.752   6.3846  261.160   22.015  261.160   22.015   0.0000   0.0000  150.752   6.3846  ?   ?  0.000000 6.384608 
1 1 1    6   20   14 o  475.015   17.468  2606.90  189.895  2606.90  189.895   0.0000   0.0000  475.015   17.468  ?   ?  0.000000 17.46815 
1 1 1    6   20   15 f  246.038   11.821  697.870   66.477  697.870   66.477   0.0000   0.0000  246.038   11.821  ?   ?  0.000000 11.82076 
1 1 1    6   20   16 o  876.075   20.365  8901.72  409.007  8901.72  409.007   0.0000   0.0000  876.075   20.365  ?   ?  0.000000 20.36528 
1 1 1    6   20   17 o  258.165   7.9796  766.253   47.169  766.253   47.169   0.0000   0.0000  258.165   7.9796  ?   ?  0.000000 7.979597 
1 1 1    6   21    0 o  734.362   17.234  6204.17  290.129  6234.72  409.095  6173.25  411.524  734.440   24.332  730.739   24.601 3.701050 34.60108 
1 1 1    6   21    1 o  456.338   11.388  2390.73  119.133  2229.06  167.248  2557.25  169.739  439.936   16.613  471.365   15.730 -31.42905 22.87877 
1 1 1    6   21    2 o  538.538   18.754  3342.53  231.175   0.0000   0.0000  3342.53  231.175  ?   ?   538.538   18.754 0.000000 18.75377 
1 1 1    6   21    3 o  344.118   13.397  1362.35  105.482   0.0000   0.0000  1362.35  105.482  ?   ?   344.118   13.397 0.000000 13.39686 
1 1 1    6   21    4 o  252.984   7.7244  734.821   44.746  693.255   61.979  780.070   64.666  245.497   11.041  260.459   10.854 -14.96194 15.48277 
1 1 1    6   21    5 o  621.801   14.819  4444.10  211.234  4347.22  296.961  4543.33  300.530  613.745   21.138  627.495   20.921 -13.74976 29.74064 
1 1 1    6   21    6 o  352.921   9.5054  1430.39   76.834  1429.22  107.023  1431.63  110.374  352.459   13.269  352.715   13.676 -0.2561646 19.05553 
1 1 1    6   21    7 o  559.411   19.130  3609.14  244.969  3609.14  244.969   0.0000   0.0000  559.411   19.130  ?   ?  0.000000 19.13021 
1 1 1    6   21    8 o  206.917   7.4428  491.777   35.247  491.777   35.247   0.0000   0.0000  206.917   7.4428  ?   ?  0.000000 7.442815 
1 1 1    6   21    9 o  241.908   10.472  673.158   57.936  673.158   57.936   0.0000   0.0000  241.908   10.472  ?   ?  0.000000 10.47207 
1 1 1    6   21   10 o  403.807   14.630  1878.27  135.206  1878.27  135.206   0.0000   0.0000  403.807   14.630  ?   ?  0.000000 14.62996 
1 1 1    6   21   11 o  408.007   10.777  1913.64  100.715  1913.64  100.715   0.0000   0.0000  408.007   10.777  ?   ?  0.000000 10.77726 
1 1 1    6   21   12 f  392.220   10.551  1768.78   94.784  1768.78   94.784   0.0000   0.0000  392.220   10.551  ?   ?  0.000000 10.55118 
1 1 1    6   21   13 o  337.270   9.4889  1307.71   73.293  1307.71   73.293   0.0000   0.0000  337.270   9.4889  ?   ?  0.000000 9.488914 
1 1 1    6   21   14 f  257.544   7.9730  762.325   47.017  762.325   47.017   0.0000   0.0000  257.544   7.9730  ?   ?  0.000000 7.973020 
1 1 1    6   21   15 o  623.545   21.866  4527.48  312.080  4527.48  312.080   0.0000   0.0000  623.545   21.866  ?   ?  0.000000 21.86609 
1 1 1    6   21   16 o  166.077   6.7624  317.170   25.692  317.170   25.692   0.0000   0.0000  166.077   6.7624  ?   ?  0.000000 6.762400 
1 1 1    6   21   17 o  196.328   7.2076  443.284   32.384  443.284   32.384   0.0000   0.0000  196.328   7.2076  ?   ?  0.000000 7.207553 
1 1 1    6   21   18 o  318.359   12.251  1170.89   89.247  1170.89   89.247   0.0000   0.0000  318.359   12.251  ?   ?  0.000000 12.25145 
1 1 1    6   22    0 o  257.026   7.7726  758.608   45.745  726.732   63.694  792.567   65.742  251.322   11.082  262.491   10.949 -11.16920 15.57896 
1 1 1    6   22    1 o  590.895   14.218  4014.20  192.602  4081.05  271.114  3946.09  273.665  594.606   19.918  584.570   20.453 10.03674 28.54869 
1 1 1    6   22    2 o  697.898   16.370  5605.09  261.909  5305.76  368.889  5909.36  371.920  677.102   23.802  714.923   22.722 -37.82031 32.90636 
1 1 1    6   22    3 o  224.053   10.597  577.651   54.276   0.0000   0.0000  577.651   54.276  ?   ?   224.053   10.597 0.000000 10.59720 
1 1 1    6   22    4 o  140.328   9.2205  226.979   29.498   0.0000   0.0000  226.979   29.498  ?   ?   140.328   9.2205 0.000000 9.220524 
1 1 1    6   22    5 o   70.829   6.9205   58.094   11.094   63.608   16.975   53.983   14.657   73.720   10.327   67.896   9.6913 5.823982 14.16240 
1 1 1    6   22    6 o  206.541   7.0816  489.947   33.481  509.168   46.056  468.406   48.757  210.389   9.5743  201.691   10.582 8.698532 14.27057 
1 1 1    6   22    7 o  391.495   10.253  1761.20   91.941  1798.02  128.215  1722.22  131.911  395.122   14.178  386.595   14.912 8.527069 20.57635 
1 1 1    6   22    8 o  330.153   9.1225  1252.28   68.978  1252.28   68.978   0.0000   0.0000  330.153   9.1225  ?   ?  0.000000 9.122463 
1 1 1    6   22    9 o  211.026   7.3391  511.610   35.450  511.610   35.450   0.0000   0.0000  211.026   7.3391  ?   ?  0.000000 7.339088 
1 1 1    6   22   10 o  402.496   14.597  1868.16  134.460  1868.16  134.460   0.0000   0.0000  402.496   14.597  ?   ?  0.000000 14.59665 
1 1 1    6   22   11 o  223.532   10.025  575.296   51.241  575.296   51.241   0.0000   0.0000  223.532   10.025  ?   ?  0.000000 10.02504 
1 1 1    6   22   12 o  294.064   8.6594  994.070   58.312  994.070   58.312   0.0000   0.0000  294.064   8.6594  ?   ?  0.000000 8.659449 
1 1 1    6   22   13 o  339.013   9.5677  1322.05   74.282  1322.05   74.282   0.0000   0.0000  339.013   9.5677  ?   ?  0.000000 9.567653 
1 1 1    6   22   14 o  513.448   13.003  3040.88  152.931  3040.88  152.931   0.0000   0.0000  513.448   13.003  ?   ?  0.000000 13.00319 
1 1 1    6   22   15 o  130.936   6.2492  197.244   18.704  197.244   18.704   0.0000   0.0000  130.936   6.2492  ?   ?  0.000000 6.249225 
1 1 1    6   22   16 o  169.195   10.552  330.889   40.725  330.889   40.725   0.0000   0.0000  169.195   10.552  ?   ?  0.000000 10.55225 
1 1 1    6   22   17 o   36.880   6.4897   16.079   5.2865   16.079   5.2865   0.0000   0.0000   36.880   6.4897  ?   ?  0.000000 6.489733 
1 1 1    6   22   18 o  132.332   6.1959  201.542   18.744  201.542   18.744   0.0000   0.0000  132.332   6.1959  ?   ?  0.000000 6.195943 
1 1 1    6   23    0 o  749.637   17.603  6480.01  302.513  6530.83  426.539  6428.58  429.109  749.955   24.844  743.917   25.198 6.037476 35.38622 
1 1 1    6   23    1 o  477.323   11.956  2620.30  130.726  2788.60  183.671  2447.52  186.103  491.721   16.316  460.385   17.666 31.33621 24.04820 
1 1 1    6   23    2 o  221.266   7.2973  562.355   36.964  612.151   51.439  509.185   53.154  230.683   9.7490  210.232   11.068 20.45084 14.74939 
1 1 1    6   23    3 o  473.297   11.827  2574.60  128.321  2625.03  180.006  2522.49  182.977  477.024   16.485  467.488   17.102 9.535553 23.75425 
1 1 1    6   23    4 o  211.273   10.341  513.934   49.931   0.0000   0.0000  513.934   49.931  ?   ?   211.273   10.341 0.000000 10.34072 
1 1 1    6   23    5 o  467.184   16.789  2519.43  179.519   0.0000   0.0000  2519.43  179.519  ?   ?   467.184   16.789 0.000000 16.78918 
1 1 1    6   23    6 o  257.411   7.8686  761.217   46.378  771.047   64.368  750.604   66.882  258.805   10.873  255.284   11.458 3.521011 15.79583 
1 1 1    6   23    7 o  506.311   12.457  2948.83  144.582  2886.77  202.490  3013.37  206.509  499.746   17.703  510.608   17.669 -10.86188 25.01152 
1 1 1    6   23    8 o  410.971   14.854  1948.95  139.709  1948.95  139.709   0.0000   0.0000  410.971   14.854  ?   ?  0.000000 14.85350 
1 1 1    6   23    9 o  298.938   8.8211  1027.31   60.385  1027.31   60.385   0.0000   0.0000  298.938   8.8211  ?   ?  0.000000 8.821104 
1 1 1    6   23   10 o  224.587   7.4072  579.688   38.084  579.688   38.084   0.0000   0.0000  224.587   7.4072  ?   ?  0.000000 7.407182 
1 1 1    6   23   11 o  181.696   9.1641  380.358   38.048  380.358   38.048   0.0000   0.0000  181.696   9.1641  ?   ?  0.000000 9.164071 
1 1 1    6   23   12 o   23.188   8.1207   5.4419   5.3277   5.4419   5.3277   0.0000   0.0000   23.188   8.1207  ?   ?  0.000000 8.120698 
1 1 1    6   23   13 o  457.703   11.733  2415.13  123.007  2415.13  123.007   0.0000   0.0000  457.703   11.733  ?   ?  0.000000 11.73294 
1 1 1    6   23   14 o  178.697   7.0009  367.308   28.624  367.308   28.624   0.0000   0.0000  178.697   7.0009  ?   ?  0.000000 7.000887 
1 1 1    6   23   15 o   55.560   6.2093   35.883   7.7736   35.883   7.7736   0.0000   0.0000   55.560   6.2093  ?   ?  0.000000 6.209257 
1 1 1    6   23   16 o  183.601   10.858  389.911   45.498  389.911   45.498   0.0000   0.0000  183.601   10.858  ?   ?  0.000000 10.85833 
1 1 1    6   23   17 o   72.859   10.057   62.304   16.350   62.304   16.350   0.0000   0.0000   72.859   10.057  ?   ?  0.000000 10.05662 
1 1 1    6   23   19 o  584.149   20.114  4011.64  268.955  4011.64  268.955   0.0000   0.0000  584.149   20.114  ?   ?  0.000000 20.11433 
1 1 1    6   24    0 o  227.225   10.284  594.628   53.428  594.628   53.428   0.0000   0.0000  227.225   10.284  ?   ?  0.000000 10.28359 
1 1 1    6   24    1 o  126.802   6.2965  184.939   18.246  178.032   24.982  192.835   26.711  124.192   8.8325  129.254   9.0723 -5.061569 12.66173 
1 1 1    6   24    2 o  190.331   6.8328  416.260   29.765  438.618   41.280  392.047   42.958  195.187   9.2517  184.417   10.201 10.76985 13.77150 
1 1 1    6   24    3 o  278.737   8.2593  892.902   52.718  967.206   73.645  814.809   75.499  289.813   11.105  265.803   12.425 24.00977 16.66436 
1 1 1    6   24    4 o  206.711   7.1684  491.026   33.918  536.712   47.228  442.364   48.742  215.918   9.5650  195.844   10.900 20.07436 14.50136 
1 1 1    6   24    5 o  259.542   11.397  776.337   67.643   0.0000   0.0000  776.337   67.643  ?   ?   259.542   11.397 0.000000 11.39653 
1 1 1    6   24    6 o  254.958   11.320  749.257   65.999   0.0000   0.0000  749.257   65.999  ?   ?   254.958   11.320 0.000000 11.32015 
1 1 1    6   24    7 o   62.680   7.0759   45.672   9.9899   57.223   15.144   36.773   13.292   69.895   9.7137   55.601   10.818 14.29375 14.53871 
1 1 1    6   24    8 f  341.575   12.964  1346.36  101.333  1346.36  101.333   0.0000   0.0000  341.575   12.964  ?   ?  0.000000 12.96448 
1 1 1    6   24    9 o  345.429   9.3745  1372.74   74.166  1372.74   74.166   0.0000   0.0000  345.429   9.3745  ?   ?  0.000000 9.374506 
1 1 1    6   24   10 o  162.955   6.7351  305.389   25.106  305.389   25.106   0.0000   0.0000  162.955   6.7351  ?   ?  0.000000 6.735134 
1 1 1    6   24   11 o  139.984   6.4657  225.448   20.693  225.448   20.693   0.0000   0.0000  139.984   6.4657  ?   ?  0.000000 6.465717 
1 1 1    6   24   12 o  278.673   11.326  896.341   72.207  896.341   72.207   0.0000   0.0000  278.673   11.326  ?   ?  0.000000 11.32636 
1 1 1    6   24   13 o  146.776   6.6629  247.930   22.361  247.930   22.361   0.0000   0.0000  146.776   6.6629  ?   ?  0.000000 6.662941 
1 1 1    6   24   14 o  415.859   10.906  1994.97  103.881  1994.97  103.881   0.0000   0.0000  415.859   10.906  ?   ?  0.000000 10.90601 
1 1 1    6   24   15 o   75.109   6.0906   65.210   10.397   65.210   10.397   0.0000   0.0000   75.109   6.0906  ?   ?  0.000000 6.090602 
1 1 1    6   24   16 o  399.278   10.663  1840.11   97.514  1840.11   97.514   0.0000   0.0000  399.278   10.663  ?   ?  0.000000 10.66302 
1 1 1    6   24   17 f  258.485   12.339  774.464   72.904  774.464   72.904   0.0000   0.0000  258.485   12.339  ?   ?  0.000000 12.33873 
1 1 1    6   24   18 o  304.778   9.0439  1071.25   63.119  1071.25   63.119   0.0000   0.0000  304.778   9.0439  ?   ?  0.000000 9.043899 
1 1 1    6   24   19 o  106.597   9.9718  132.282   24.085  132.282   24.085   0.0000   0.0000  106.597   9.9718  ?   ?  0.000000 9.971786 
1 1 1    6   25    0 o  510.624   17.815  3024.14  208.216  3024.14  208.216   0.0000   0.0000  510.624   17.815  ?   ?  0.000000 17.81473 
1 1 1    6   25    1 o  155.524   8.9107  278.883   31.636  278.883   31.636   0.0000   0.0000  155.524   8.9107  ?   ?  0.000000 8.910692 
1 1 1    6   25    2 o  265.121   8.0584  808.155   48.920  868.529   68.466  745.180   69.925  274.513   10.901  254.081   12.039 20.43205 16.24134 
1 1 1    6   25    3 o  182.133   6.8432  381.365   28.522  399.357   39.850  362.468   40.839  186.150   9.3684  177.240   10.093 8.909180 13.77071 
1 1 1    6   25    4 o  118.252   6.3028  160.954   17.024  161.408   24.191  160.509   23.963  118.164   8.9979  117.839   8.9373 0.3248520 12.68219 
1 1 1    6   25    5 o  479.721   12.054  2652.91  132.458  2775.65  185.782  2526.01  188.905  489.466   16.581  466.564   17.694 22.90228 24.24865 
1 1 1    6   25    6 o  312.892   12.707  1130.57   90.960   0.0000   0.0000  1130.57   90.960  ?   ?   312.892   12.707 0.000000 12.70746 
1 1 1    6   25    7 o  355.591   13.818  1461.96  112.430   0.0000   0.0000  1461.96  112.430  ?   ?   355.591   13.818 0.000000 13.81842 
1 1 1    6   25    8 o  202.947   7.1632  473.649   33.274  543.501   46.008  397.047   48.180  217.189   9.2619  185.295   11.398 31.89359 14.68627 
1 1 1    6   25    9 o   89.424   8.0179   92.637   16.262   92.637   16.262   0.0000   0.0000   89.424   8.0179  ?   ?  0.000000 8.017867 
1 1 1    6   25   10 o  112.076   6.3021  144.683   16.127  144.683   16.127   0.0000   0.0000  112.076   6.3021  ?   ?  0.000000 6.302126 
1 1 1    6   25   11 o  225.319   7.5866  584.141   39.131  584.141   39.131   0.0000   0.0000  225.319   7.5866  ?   ?  0.000000 7.586629 
1 1 1    6   25   12 o  133.876   6.4283  206.330   19.671  206.330   19.671   0.0000   0.0000  133.876   6.4283  ?   ?  0.000000 6.428276 
1 1 1    6   25   13 f  295.104   11.714  1007.00   79.092  1007.00   79.092   0.0000   0.0000  295.104   11.714  ?   ?  0.000000 11.71443 
1 1 1    6   25   14 o   74.938   6.0837   64.924   10.361   64.924   10.361   0.0000   0.0000   74.938   6.0837  ?   ?  0.000000 6.083705 
1 1 1    6   25   15 o  360.632   9.8930  1500.51   81.711  1500.51   81.711   0.0000   0.0000  360.632   9.8930  ?   ?  0.000000 9.893023 
1 1 1    6   25   16 o   92.158   6.1212   98.008   12.859   98.008   12.859   0.0000   0.0000   92.158   6.1212  ?   ?  0.000000 6.121156 
1 1 1    6   25   17 o  216.154   7.5168  538.278   37.191  538.278   37.191   0.0000   0.0000  216.154   7.5168  ?   ?  0.000000 7.516770 
1 1 1    6   25   18 o  219.245   11.664  558.111   58.412  558.111   58.412   0.0000   0.0000  219.245   11.664  ?   ?  0.000000 11.66379 
1 1 1    6   25   19 o  125.569   10.254  183.447   29.260  183.447   29.260   0.0000   0.0000  125.569   10.254  ?   ?  0.000000 10.25383 
1 1 1    6   26    0 o  292.555   8.4329  984.821   56.497  979.970   78.664  989.989   81.194  291.296   11.804  292.724   12.126 -1.427277 16.92273 
1 1 1    6   26    1 o  335.624   9.2139  1296.74   70.825  1305.61   99.169  1287.51  101.184  336.078   12.896  333.658   13.255 2.420624 18.49305 
1 1 1    6   26    2 o  293.664   11.879  995.956   79.805  995.956   79.805   0.0000   0.0000  293.664   11.879  ?   ?  0.000000 11.87890 
1 1 1    6   26    3 o  380.518   10.064  1667.94   87.713  1717.65  122.841  1616.24  125.283  385.279   13.931  373.528   14.659 11.75168 20.22307 
1 1 1    6   26    4 o  233.742   7.5545  628.429   40.427  687.925   56.301  565.102   58.085  244.245   10.077  221.117   11.498 23.12793 15.28911 
1 1 1    6   26    5 o  272.190   8.1326  852.423   50.689  890.377   70.555  811.936   72.871  277.741   11.104  265.043   12.025 12.69833 16.36717 
1 1 1    6   26    6 o  405.657   10.606  1897.04   98.549  2006.19  137.813  1782.81  140.980  416.157   14.468  391.900   15.724 24.25717 21.36718 
1 1 1    6   26    7 o  112.124   8.9892  145.558   22.912   0.0000   0.0000  145.558   22.912  ?   ?   112.124   8.9892 0.000000 8.989157 
1 1 1    6   26    8 o   52.139   9.6121   32.283   11.066   0.0000   0.0000   32.283   11.066  ?   ?    52.139   9.6121 0.000000 9.612134 
1 1 1    6   26    9 o  248.618   10.725  713.902   60.984  713.902   60.984   0.0000   0.0000  248.618   10.725  ?   ?  0.000000 10.72530 
1 1 1    6   26   10 o  277.364   8.4571  885.948   53.711  885.948   53.711   0.0000   0.0000  277.364   8.4571  ?   ?  0.000000 8.457080 
1 1 1    6   26   11 o  155.014   6.6274  276.600   23.497  276.600   23.497   0.0000   0.0000  155.014   6.6274  ?   ?  0.000000 6.627403 
1 1 1    6   26   12 o  117.477   6.2964  159.005   16.895  159.005   16.895   0.0000   0.0000  117.477   6.2964  ?   ?  0.000000 6.296397 
1 1 1    6   26   13 o  173.631   6.8624  347.089   27.261  347.089   27.261   0.0000   0.0000  173.631   6.8624  ?   ?  0.000000 6.862419 
1 1 1    6   26   14 o   17.441   6.9819   1.6595   4.2340   1.6595   4.2340   0.0000   0.0000   17.441   6.9819  ?   ?  0.000000 6.981850 
1 1 1    6   26   15 o   56.416   6.3313   37.038   8.0471   37.038   8.0471   0.0000   0.0000   56.416   6.3313  ?   ?  0.000000 6.331283 
1 1 1    6   26   16 o  299.856   8.8044  1037.46   60.456  1037.46   60.456   0.0000   0.0000  299.856   8.8044  ?   ?  0.000000 8.804439 
1 1 1    6   26   17 o   94.649   6.0170  103.392   12.988  103.392   12.988   0.0000   0.0000   94.649   6.0170  ?   ?  0.000000 6.016963 
1 1 1    6   26   18 o  106.626   10.248  132.669   24.742  132.669   24.742   0.0000   0.0000  106.626   10.248  ?   ?  0.000000 10.24833 
1 1 1    6   26   19 o  153.733   6.6912  272.514   23.525  272.514   23.525   0.0000   0.0000  153.733   6.6912  ?   ?  0.000000 6.691239 
1 1 1    6   26   20 o  166.695   10.726  323.327   40.772  323.327   40.772   0.0000   0.0000  166.695   10.726  ?   ?  0.000000 10.72625 
1 1 1    6   27    0 o  350.677   9.4953  1417.26   76.263  1392.03  106.705  1443.60  109.038  346.592   13.455  352.951   13.501 -6.358246 19.06104 
1 1 1    6   27    1 o   15.099   7.1821  -8.7349   6.7962   5.9571   11.158 -17.3990   8.5689   29.345   11.463   14.903   7.3139 14.44136 13.59734 
1 1 1    6   27    2 o  357.977   9.6376  1476.98   79.018  1502.52  110.638  1450.39  112.893  360.135   13.425  353.673   13.951 6.461884 19.36144 
1 1 1    6   27    3 o  216.866   10.245  543.209   50.791  543.209   50.791   0.0000   0.0000  216.866   10.245  ?   ?  0.000000 10.24528 
1 1 1    6   27    4 o   69.932   10.134   57.510   15.774   57.510   15.774   0.0000   0.0000   69.932   10.134  ?   ?  0.000000 10.13413 
1 1 1    6   27    5 o  396.487   10.379  1813.47   94.260  1825.45  131.780  1800.91  134.883  396.588   14.519  393.756   14.970 2.832275 20.85444 
1 1 1    6   27    6 o  288.211   8.4180  956.605   55.559  990.578   77.300  920.301   79.909  292.689   11.543  281.909   12.395 10.78003 16.93761 
1 1 1    6   27    7 o  246.086   7.7591  697.162   43.717  751.995   60.612  637.707   63.115  255.159   10.384  234.673   11.770 20.48590 15.69541 
1 1 1    6   27    8 o   70.815   9.0737   58.684   14.392   0.0000   0.0000   58.684   14.392  ?   ?    70.815   9.0737 0.000000 9.073697 
1 1 1    6   27   10 o  261.863   8.2519  790.073   49.475  790.073   49.475   0.0000   0.0000  261.863   8.2519  ?   ?  0.000000 8.251913 
1 1 1    6   27   11 f   98.546   6.3017  112.051   14.162  112.051   14.162   0.0000   0.0000   98.546   6.3017  ?   ?  0.000000 6.301707 
1 1 1    6   27   12 o  187.317   7.1216  404.129   30.525  404.129   30.525   0.0000   0.0000  187.317   7.1216  ?   ?  0.000000 7.121583 
1 1 1    6   27   13 o  203.728   7.4133  478.231   34.565  478.231   34.565   0.0000   0.0000  203.728   7.4133  ?   ?  0.000000 7.413264 
1 1 1    6   27   14 o  110.441   7.9109  141.187   19.896  141.187   19.896   0.0000   0.0000  110.441   7.9109  ?   ?  0.000000 7.910900 
1 1 1    6   27   15 o  158.300   8.6085  289.793   31.122  289.793   31.122   0.0000   0.0000  158.300   8.6085  ?   ?  0.000000 8.608471 
1 1 1    6   27   16 o   25.315   7.2983   7.5370   4.4673   7.5370   4.4673   0.0000   0.0000   25.315   7.2983  ?   ?  0.000000 7.298305 
1 1 1    6   27   17 o  164.327   10.937  314.241   40.966  314.241   40.966   0.0000   0.0000  164.327   10.937  ?   ?  0.000000 10.93684 
1 1 1    6   27   18 o   91.638   6.0263   97.004   12.589   97.004   12.589   0.0000   0.0000   91.638   6.0263  ?   ?  0.000000 6.026283 
1 1 1    6   28    0 f  183.428   6.9059  387.368   28.988  338.948   40.232  439.639   41.802  171.082   10.306  195.081   9.3746 -23.99854 13.93188 
1 1 1    6   28    1 o  419.486   10.855  2033.25  104.303  2112.46  146.341  1951.47  148.702  426.042   15.007  409.091   15.886 16.95081 21.85372 
1 1 1    6   28    2 o  199.982   7.0598  460.405   32.315  448.987   45.007  472.554   46.426  197.053   9.9958  202.162   10.049 -5.108841 14.17393 
1 1 1    6   28    3 o  159.343   6.7440  292.375   24.579  313.546   34.352  270.167   35.183  164.714   9.1333  152.711   10.107 12.00328 13.62214 
1 1 1    6   28    4 f  312.829   12.383  1134.28   88.632  1134.28   88.632   0.0000   0.0000  312.829   12.383  ?   ?  0.000000 12.38343 
1 1 1    6   28    5 o  117.730   9.1012  160.646   24.373  160.646   24.373   0.0000   0.0000  117.730   9.1012  ?   ?  0.000000 9.101180 
1 1 1    6   28    6 o   52.240   8.1421   32.154   9.4330   35.115   13.684   29.473   13.022   54.125   11.389   49.511   11.665 4.614487 16.30350 
1 1 1    6   28    7 o  189.561   6.9672  413.746   30.225  455.626   41.834  368.007   43.719  198.611   9.2132  178.188   10.753 20.42223 14.15985 
1 1 1    6   28    8 o  257.046   7.9269  761.268   46.655  809.969   64.538  707.959   67.522  264.603   10.661  247.053   11.958 17.55026 16.02036 
1 1 1    6   28   11 o  232.903   7.8554  625.368   41.882  625.368   41.882   0.0000   0.0000  232.903   7.8554  ?   ?  0.000000 7.855432 
1 1 1    6   28   12 o  378.511   10.218  1657.14   88.585  1657.14   88.585   0.0000   0.0000  378.511   10.218  ?   ?  0.000000 10.21828 
1 1 1    6   28   13 o  106.849   6.3609  131.767   15.510  131.767   15.510   0.0000   0.0000  106.849   6.3609  ?   ?  0.000000 6.360933 
1 1 1    6   28   14 o  211.205   7.4209  514.427   35.874  514.427   35.874   0.0000   0.0000  211.205   7.4209  ?   ?  0.000000 7.420895 
1 1 1    6   28   15 o  138.985   8.2846  223.612   26.276  223.612   26.276   0.0000   0.0000  138.985   8.2846  ?   ?  0.000000 8.284598 
1 1 1    6   28   17 o  189.418   7.0278  413.902   30.464  413.902   30.464   0.0000   0.0000  189.418   7.0278  ?   ?  0.000000 7.027834 
1 1 1    6   28   18 o   61.041   6.3892   43.357   8.8083   43.357   8.8083   0.0000   0.0000   61.041   6.3892  ?   ?  0.000000 6.389239 
1 1 1    6   28   19 o  101.896   10.486  121.689   24.145  121.689   24.145   0.0000   0.0000  101.896   10.486  ?   ?  0.000000 10.48602 
1 1 1    6   28   20 o   16.380   6.6133   1.3259   3.8335   1.3259   3.8335   0.0000   0.0000   16.380   6.6133  ?   ?  0.000000 6.613257 
1 1 1    6   28   21 o  146.129   10.492  249.391   34.915  249.391   34.915   0.0000   0.0000  146.129   10.492  ?   ?  0.000000 10.49238 
1 1 1    6   29    0 o  275.526   8.2194  875.296   51.858  895.500   72.335  853.931   74.384  277.948   11.376  271.240   11.992 6.707520 16.52986 
1 1 1    6   29    1 o  111.593   6.4796  143.660   16.505  149.504   23.277  137.750   23.407  113.516   9.0188  108.863   9.4734 4.652733 13.07995 
1 1 1    6   29    2 o  236.456   7.5857  644.229   41.066  668.598   57.220  618.344   58.971  240.343   10.410  230.945   11.172 9.398087 15.27010 
1 1 1    6   29    3 o  161.823   6.7139  301.663   24.852  327.077   34.821  275.277   35.481  168.177   9.0654  154.072   10.101 14.10556 13.57263 
1 1 1    6   29    4 o   38.842   9.8840   18.086   8.8215   16.724   13.312   19.153   11.779   38.878   12.850   40.357   11.913 -1.478813 17.52228 
1 1 1    6   29    5 o  205.036   9.9341  486.515   46.555  486.515   46.555   0.0000   0.0000  205.036   9.9341  ?   ?  0.000000 9.934080 
1 1 1    6   29    6 o  319.883   12.506  1188.45   91.529  1188.45   91.529   0.0000   0.0000  319.883   12.506  ?   ?  0.000000 12.50562 
1 1 1    6   29    7 o  271.109   8.1463  847.563   50.572  886.019   69.852  805.199   73.314  276.509   11.042  263.261   12.181 13.24759 16.44074 
1 1 1    6   29    8 o   64.682   6.5012   48.597   9.5094   56.530   13.594   40.996   13.307   69.481   8.7265   58.726   10.258 10.75526 13.46759 
1 1 1    6   29    9 o  127.151   6.2826  186.372   18.256  216.247   25.009  152.290   26.711  136.758   8.0121  114.311   10.304 22.44725 13.05221 
1 1 1    6   29   11 o  257.009   12.403  769.255   72.859  769.255   72.859   0.0000   0.0000  257.009   12.403  ?   ?  0.000000 12.40281 
1 1 1    6   29   12 o  306.719   9.2906  1088.03   65.250  1088.03   65.250   0.0000   0.0000  306.719   9.2906  ?   ?  0.000000 9.290572 
1 1 1    6   29   13 o   75.664   6.3442   66.337   10.903   66.337   10.903   0.0000   0.0000   75.664   6.3442  ?   ?  0.000000 6.344210 
1 1 1    6   29   14 o  247.743   8.0717  708.916   45.781  708.916   45.781   0.0000   0.0000  247.743   8.0717  ?   ?  0.000000 8.071740 
1 1 1    6   29   15 o  228.922   12.150  611.676   63.533  611.676   63.533   0.0000   0.0000  228.922   12.150  ?   ?  0.000000 12.14989 
1 1 1    6   29   16 o   70.359   7.8644   57.824   12.468   57.824   12.468   0.0000   0.0000   70.359   7.8644  ?   ?  0.000000 7.864426 
1 1 1    6   29   17 o  194.237   9.3278  437.696   41.413  437.696   41.413   0.0000   0.0000  194.237   9.3278  ?   ?  0.000000 9.327806 
1 1 1    6   29   18 o  239.669   7.9892  664.113   43.834  664.113   43.834   0.0000   0.0000  239.669   7.9892  ?   ?  0.000000 7.989210 
1 1 1    6   29   19 o  112.039   6.3242  145.059   16.177  145.059   16.177   0.0000   0.0000  112.039   6.3242  ?   ?  0.000000 6.324188 
1 1 1    6   29   20 o   46.894   11.034   26.624   11.663   26.624   11.663   0.0000   0.0000   46.894   11.034  ?   ?  0.000000 11.03417 
1 1 1    6   29   21 o   80.863   6.8479   75.985   12.575   75.985   12.575   0.0000   0.0000   80.863   6.8479  ?   ?  0.000000 6.847908 
1 1 1    6   30    0 f  250.798   11.312  730.577   64.871   0.0000   0.0000  730.577   64.871  ?   ?   250.798   11.312 0.000000 11.31209 
1 1 1    6   30    1 o   51.747   8.2791   31.635   9.4903   27.332   14.106   35.194   12.828   47.663   12.686   54.218   10.701 -6.554695 16.59686 
1 1 1    6   30    2 o  233.503   7.5722  628.747   40.480  685.133   56.367  568.694   58.171  243.191   10.133  221.176   11.512 22.01436 15.33648 
1 1 1    6   30    3 o  180.312   6.9235  374.774   28.565  419.172   39.898  328.083   40.916  190.316   9.1719  168.017   10.678 22.29915 14.07641 
1 1 1    6   30    4 o  133.993   6.5184  207.052   19.963  220.999   27.586  191.718   28.924  138.115   8.7578  128.403   9.9027 9.712830 13.21984 
1 1 1    6   30    5 o  336.393   9.2402  1307.97   71.189  1285.57   99.020  1331.93  102.421  332.134   13.030  337.986   13.244 -5.852112 18.57958 
1 1 1    6   30    6 o  191.255   9.5629  423.793   41.795  423.793   41.795   0.0000   0.0000  191.255   9.5629  ?   ?  0.000000 9.562891 
1 1 1    6   30    7 o  160.164   9.0174  297.169   32.975  297.169   32.975   0.0000   0.0000  160.164   9.0174  ?   ?  0.000000 9.017433 
1 1 1    6   30    8 o  144.922   6.4354  242.150   21.327  243.440   28.970  240.624   31.512  144.949   8.7592  143.949   9.6041 1.000107 12.99854 
1 1 1    6   30    9 o  143.231   6.4085  236.559   20.989  268.773   28.683  199.427   30.795  152.406   8.2404  130.824   10.353 21.58188 13.23175 
1 1 1    6   30   11 o   87.714   10.961   90.617   21.560   90.617   21.560   0.0000   0.0000   87.714   10.961  ?   ?  0.000000 10.96066 
1 1 1    6   30   12 o  150.914   10.848  265.654   37.280  265.654   37.280   0.0000   0.0000  150.914   10.848  ?   ?  0.000000 10.84822 
1 1 1    6   30   13 o  155.883   8.7513  281.746   31.147  281.746   31.147   0.0000   0.0000  155.883   8.7513  ?   ?  0.000000 8.751282 
1 1 1    6   30   14 o  175.017   11.386  357.737   45.434  357.737   45.434   0.0000   0.0000  175.017   11.386  ?   ?  0.000000 11.38572 
1 1 1    6   30   15 o   73.854   6.5460   63.319   10.968   63.319   10.968   0.0000   0.0000   73.854   6.5460  ?   ?  0.000000 6.546021 
1 1 1    6   30   16 o  168.613   6.9495  328.332   26.805  328.332   26.805   0.0000   0.0000  168.613   6.9495  ?   ?  0.000000 6.949541 
1 1 1    6   30   17 o  118.258   8.0807  162.368   21.775  162.368   21.775   0.0000   0.0000  118.258   8.0807  ?   ?  0.000000 8.080727 
1 1 1    6   30   18 o  101.219   6.3529  118.532   14.667  118.532   14.667   0.0000   0.0000  101.219   6.3529  ?   ?  0.000000 6.352921 
1 1 1    6   30   19 o   41.739   6.9628   20.640   6.4278   20.640   6.4278   0.0000   0.0000   41.739   6.9628  ?   ?  0.000000 6.962767 
1 1 1    6   30   20 o  100.427   11.559  119.409   26.127  119.409   26.127   0.0000   0.0000  100.427   11.559  ?   ?  0.000000 11.55915 
1 1 1    6   30   21 o  155.369   9.4336  281.737   33.442  281.737   33.442   0.0000   0.0000  155.369   9.4336  ?   ?  0.000000 9.433611 
1 1 1    6   31    0 o  158.445   9.7694  291.730   35.312   0.0000   0.0000  291.730   35.312  ?   ?   158.445   9.7694 0.000000 9.769375 
1 1 1    6   31    1 o   31.209   11.708   8.4735   11.332   0.0000   0.0000   8.4735   11.332  ?   ?    31.209   11.708 0.000000 11.70844 
1 1 1    6   31    2 o  126.096   6.3934  183.492   18.421  199.471   25.442  165.885   26.707  131.155   8.5077  119.305   9.8524 11.85001 13.01734 
1 1 1    6   31    3 o  419.675   10.923  2045.20  105.001  2161.17  146.982  1924.34  150.052  429.005   14.968  403.934   16.237 25.07068 22.08394 
1 1 1    6   31    4 o  245.862   7.7026  697.842   43.360  701.841   59.954  693.457   62.786  245.766   10.667  244.106   11.250 1.660461 15.50297 
1 1 1    6   31    5 o   77.276   6.5784   69.251   11.543   62.557   16.142   76.255   16.513   72.850   9.9232   80.717   9.0813 -7.867981 13.45146 
1 1 1    6   31    6 o  106.736   6.3839  131.618   15.549  140.907   21.216  120.839   22.854  110.133   8.4683  101.670   9.9321 8.462830 13.05217 
1 1 1    6   31    7 o   20.223   8.9773  -2.9667   8.3080  -2.9667   8.3080   0.0000   0.0000   20.223   8.9773  ?   ?  0.000000 8.977274 
1 1 1    6   31    8 o   40.852   11.159   20.015   10.744   20.015   10.744   0.0000   0.0000   40.852   11.159  ?   ?  0.000000 11.15909 
1 1 1    6   31    9 o  183.018   6.7962  386.458   28.465  375.196   38.673  399.772   42.049  179.787   9.4159  185.469   9.9259 -5.682861 13.68147 
1 1 1    6   31   10 o  108.572   8.3859  137.000   20.711  137.000   20.711   0.0000   0.0000  108.572   8.3859  ?   ?  0.000000 8.385896 
1 1 1    6   31   11 o   48.409   8.2132   27.807   8.7891   27.807   8.7891   0.0000   0.0000   48.409   8.2132  ?   ?  0.000000 8.213197 
1 1 1    6   31   13 o   71.995   11.747   61.899   18.720   61.899   18.720   0.0000   0.0000   71.995   11.747  ?   ?  0.000000 11.74697 
1 1 1    6   31   14 o  248.091   7.8973  711.771   44.858  711.771   44.858   0.0000   0.0000  248.091   7.8973  ?   ?  0.000000 7.897340 
1 1 1    6   31   15 o  126.746   6.4485  185.620   18.675  185.620   18.675   0.0000   0.0000  126.746   6.4485  ?   ?  0.000000 6.448530 
1 1 1    6   31   16 o   44.003   7.2324   22.928   7.0423   22.928   7.0423   0.0000   0.0000   44.003   7.2324  ?   ?  0.000000 7.232381 
1 1 1    6   31   17 o  154.960   8.6557  279.113   30.626  279.113   30.626   0.0000   0.0000  154.960   8.6557  ?   ?  0.000000 8.655650 
1 1 1    6   31   18 o  112.979   6.3534  147.682   16.389  147.682   16.389   0.0000   0.0000  112.979   6.3534  ?   ?  0.000000 6.353364 
1 1 1    6   31   19 o   82.854   7.3159   79.975   13.753   79.975   13.753   0.0000   0.0000   82.854   7.3159  ?   ?  0.000000 7.315864 
1 1 1    6   31   20 o   97.345   6.8862  110.084   15.268  110.084   15.268   0.0000   0.0000   97.345   6.8862  ?   ?  0.000000 6.886187 
1 1 1    6   31   21 o  128.620   7.0243  192.045   20.633  192.045   20.633   0.0000   0.0000  128.620   7.0243  ?   ?  0.000000 7.024340 
1 1 1    6   32    0 o  104.861   6.5208  127.183   15.598  135.522   21.334  117.609   22.862  107.889   8.6996  100.176   10.093 7.713463 13.32456 
1 1 1    6   32    1 o   73.117   10.001   63.134   16.325   0.0000   0.0000   63.134   16.325  ?   ?    73.117   10.001 0.000000 10.00136 
1 1 1    6   32    2 o   90.172   9.5000   95.230   19.343   0.0000   0.0000   95.230   19.343  ?   ?    90.172   9.5000 0.000000 9.499986 
1 1 1    6   32    3 o  133.153   6.4719  204.732   19.696  210.400   27.349  198.624   28.389  134.548   8.9170  130.578   9.5497 3.969574 13.06557 
1 1 1    6   32    4 o  232.801   10.475  630.742   55.762  630.742   55.762   0.0000   0.0000  232.801   10.475  ?   ?  0.000000 10.47531 
1 1 1    6   32    5 o  283.819   8.3380  931.953   54.192  946.020   75.000  916.588   78.389  284.766   11.513  279.975   12.243 4.791748 16.80566 
1 1 1    6   32    6 o  138.924   6.3721  222.785   20.240  225.664   27.514  219.389   29.878  139.411   8.6517  137.259   9.5551 2.152847 12.89000 
1 1 1    6   32    7 o  329.493   9.1597  1258.32   69.121  1266.34   95.770  1249.60   99.861  328.859   12.727  326.315   13.378 2.543396 18.46486 
1 1 1    6   32    8 o  134.140   8.7051  209.066   26.624  209.066   26.624   0.0000   0.0000  134.140   8.7051  ?   ?  0.000000 8.705132 
1 1 1    6   32    9 o   55.933   10.003   37.375   12.355   37.375   12.355   0.0000   0.0000   55.933   10.003  ?   ?  0.000000 10.00311 
1 1 1    6   32   10 o   67.076   9.1584   53.059   13.715   53.059   13.715   0.0000   0.0000   67.076   9.1584  ?   ?  0.000000 9.158438 
1 1 1    6   32   11 o  272.151   11.266  864.513   70.133  864.513   70.133   0.0000   0.0000  272.151   11.266  ?   ?  0.000000 11.26565 
1 1 1    6   32   12 o   59.110   12.825   42.451   16.878   42.451   16.878   0.0000   0.0000   59.110   12.825  ?   ?  0.000000 12.82526 
1 1 1    6   32   13 o  183.158   11.588  393.211   48.407  393.211   48.407   0.0000   0.0000  183.158   11.588  ?   ?  0.000000 11.58810 
1 1 1    6   32   14 o   95.696   6.5338  106.103   14.248  106.103   14.248   0.0000   0.0000   95.696   6.5338  ?   ?  0.000000 6.533833 
1 1 1    6   32   15 o  143.890   6.7588  239.495   22.232  239.495   22.232   0.0000   0.0000  143.890   6.7588  ?   ?  0.000000 6.758764 
1 1 1    6   32   16 o  128.002   8.2465  190.617   24.069  190.617   24.069   0.0000   0.0000  128.002   8.2465  ?   ?  0.000000 8.246455 
1 1 1    6   32   17 o  110.304   6.5362  140.939   16.454  140.939   16.454   0.0000   0.0000  110.304   6.5362  ?   ?  0.000000 6.536245 
1 1 1    6   32   18 o  159.364   9.2291  296.553   33.573  296.553   33.573   0.0000   0.0000  159.364   9.2291  ?   ?  0.000000 9.229075 
1 1 1    6   32   19 o   54.267   8.6236   35.062   10.370   35.062   10.370   0.0000   0.0000   54.267   8.6236  ?   ?  0.000000 8.623650 
1 1 1    6   32   20 o   42.301   8.8702   21.619   8.3265   21.619   8.3265   0.0000   0.0000   42.301   8.8702  ?   ?  0.000000 8.870208 
1 1 1    6   32   21 o  106.787   11.704  136.589   28.182  136.589   28.182   0.0000   0.0000  106.787   11.704  ?   ?  0.000000 11.70366 
1 1 1    6   32   22 o   70.922   11.944   61.404   18.730   61.404   18.730   0.0000   0.0000   70.922   11.944  ?   ?  0.000000 11.94376 
1 1 1    6   33    0 o  214.951   7.3178  534.241   36.007  545.787   49.769  521.559   52.158  216.435   10.058  211.303   10.803 5.132111 14.76077 
1 1 1    6   33    1 o   35.156   9.5929   14.812   7.9448   11.684   11.332   17.837   11.142   33.623   11.838   38.842   11.616 -5.219448 16.58545 
1 1 1    6   33    2 o  159.840   9.8063  297.845   35.760   0.0000   0.0000  297.845   35.760  ?   ?   159.840   9.8063 0.000000 9.806253 
1 1 1    6   33    3 o  216.601   10.641  547.472   52.677   0.0000   0.0000  547.472   52.677  ?   ?   216.601   10.641 0.000000 10.64126 
1 1 1    6   33    4 o  130.596   6.4091  197.068   19.129  190.458   25.901  205.001   28.373  127.907   8.8886  132.606   9.3944 -4.698936 12.93298 
1 1 1    6   33    5 o  143.577   6.5250  238.161   21.421  249.742   29.440  225.134   31.225  146.569   8.8025  138.878   9.8721 7.691177 13.22661 
1 1 1    6   33    6 o  122.895   6.3946  174.562   17.954  183.409   24.617  164.508   26.241  125.567   8.6039  118.641   9.7337 6.926506 12.99121 
1 1 1    6   33    7 o   72.177   6.8438   60.630   11.189   58.781   15.223   62.803   16.501   70.524   9.6701   72.830   10.159 -2.306236 14.02579 
1 1 1    6   33    8 o  204.683   9.7948  487.751   45.826  487.751   45.826   0.0000   0.0000  204.683   9.7948  ?   ?  0.000000 9.794797 
1 1 1    6   33    9 o  113.465   8.5936  149.958   22.187  149.958   22.187   0.0000   0.0000  113.465   8.5936  ?   ?  0.000000 8.593639 
1 1 1    6   33   10 o   81.538   8.7600   77.918   16.118   77.918   16.118   0.0000   0.0000   81.538   8.7600  ?   ?  0.000000 8.759981 
1 1 1    6   33   12 o  222.651   7.9782  574.595   40.656  574.595   40.656   0.0000   0.0000  222.651   7.9782  ?   ?  0.000000 7.978157 
1 1 1    6   33   13 o   72.271   7.0658   60.917   11.557   60.917   11.557   0.0000   0.0000   72.271   7.0658  ?   ?  0.000000 7.065787 
1 1 1    6   33   14 o  124.686   11.398  183.522   32.221  183.522   32.221   0.0000   0.0000  124.686   11.398  ?   ?  0.000000 11.39848 
1 1 1    6   33   15 o  144.206   7.0836  241.020   23.345  241.020   23.345   0.0000   0.0000  144.206   7.0836  ?   ?  0.000000 7.083551 
1 1 1    6   33   16 o   98.182   6.9089  112.018   15.451  112.018   15.451   0.0000   0.0000   98.182   6.9089  ?   ?  0.000000 6.908908 
1 1 1    6   33   17 o   39.128   10.773   18.529   9.9686   18.529   9.9686   0.0000   0.0000   39.128   10.773  ?   ?  0.000000 10.77320 
1 1 1    6   33   18 o   91.265   9.4373   98.334   19.460   98.334   19.460   0.0000   0.0000   91.265   9.4373  ?   ?  0.000000 9.437266 
1 1 1    6   33   19 o   91.544   7.0833   97.807   14.750   97.807   14.750   0.0000   0.0000   91.544   7.0833  ?   ?  0.000000 7.083341 
1 1 1    6   33   20 o  111.852   6.9586  145.867   17.754  145.867   17.754   0.0000   0.0000  111.852   6.9586  ?   ?  0.000000 6.958586 
1 1 1    6   33   21 o  124.260   7.1828  180.423   20.374  180.423   20.374   0.0000   0.0000  124.260   7.1828  ?   ?  0.000000 7.182793 
1 1 1    6   33   22 o   76.656   7.3385   69.234   12.739   69.234   12.739   0.0000   0.0000   76.656   7.3385  ?   ?  0.000000 7.338474 
1 1 1    6   34    0 o  128.143   6.5038  189.963   19.043  184.527   26.118  196.132   27.824  125.732   9.1236  129.566   9.4324 -3.833862 13.12290 
1 1 1    6   34    1 o  161.055   6.6665  299.897   24.560  305.630   33.843  293.519   35.698  161.978   9.1513  158.517   9.8725 3.460358 13.46152 
1 1 1    6   34    2 o  178.830   6.9155  369.844   28.297  410.939   39.199  325.122   40.892  187.913   9.1268  166.588   10.765 21.32532 14.11342 
1 1 1    6   34    3 o   95.570   9.5443  107.185   20.631   0.0000   0.0000  107.185   20.631  ?   ?    95.570   9.5443 0.000000 9.544332 
1 1 1    6   34    4 o  137.997   9.5653  222.411   30.073   0.0000   0.0000  222.411   30.073  ?   ?   137.997   9.5653 0.000000 9.565322 
1 1 1    6   34    5 o  182.564   6.8597  385.390   28.658  375.779   39.034  396.628   42.208  179.547   9.5174  184.307   10.028 -4.759308 13.82516 
1 1 1    6   34    6 o   69.474   6.9146   56.280   10.867   55.981   14.482   56.665   16.439   68.791   9.4312   68.908   10.758 -0.1171417 14.30661 
1 1 1    6   34    7 o   67.895   9.9476   54.750   15.024   54.750   15.024   0.0000   0.0000   67.895   9.9476  ?   ?  0.000000 9.947643 
1 1 1    6   34    8 o   41.409   9.0632   20.674   8.3642   20.033   11.395   21.424   12.316   40.832   11.620   42.216   12.102 -1.383965 16.77707 
1 1 1    6   34    9 o   73.598   6.7214   63.063   11.215   63.042   15.090   63.089   16.764   73.095   9.2090   72.861   10.325 0.2339859 13.83526 
1 1 1    6   34   10 o   63.413   9.5892   47.817   13.505   47.817   13.505   0.0000   0.0000   63.413   9.5892  ?   ?  0.000000 9.589244 
1 1 1    6   34   11 o  144.649   8.8258  243.998   29.127  243.998   29.127   0.0000   0.0000  144.649   8.8258  ?   ?  0.000000 8.825756 
1 1 1    6   34   12 o  106.368   6.8889  131.334   16.708  131.334   16.708   0.0000   0.0000  106.368   6.8889  ?   ?  0.000000 6.888890 
1 1 1    6   34   13 o  212.578   7.8231  524.602   38.059  524.602   38.059   0.0000   0.0000  212.578   7.8231  ?   ?  0.000000 7.823081 
1 1 1    6   34   14 o  140.486   11.590  233.749   36.994  233.749   36.994   0.0000   0.0000  140.486   11.590  ?   ?  0.000000 11.58969 
1 1 1    6   34   15 o   49.245   16.233   28.571   21.250   28.571   21.250   0.0000   0.0000   49.245   16.233  ?   ?  0.000000 16.23300 
1 1 1    6   34   16 o  170.223   7.3668  336.908   28.679  336.908   28.679   0.0000   0.0000  170.223   7.3668  ?   ?  0.000000 7.366782 
1 1 1    6   34   17 o  144.088   7.4333  241.926   24.470  241.926   24.470   0.0000   0.0000  144.088   7.4333  ?   ?  0.000000 7.433290 
1 1 1    6   34   18 o   73.935   8.2869   64.614   13.804   64.614   13.804   0.0000   0.0000   73.935   8.2869  ?   ?  0.000000 8.286887 
1 1 1    6   34   19 o  108.419   8.9921  139.021   22.148  139.021   22.148   0.0000   0.0000  108.419   8.9921  ?   ?  0.000000 8.992085 
1 1 1    6   34   20 o  120.272   7.1448  169.362   19.611  169.362   19.611   0.0000   0.0000  120.272   7.1448  ?   ?  0.000000 7.144823 
1 1 1    6   34   21 o   80.629   7.3797   76.700   13.489   76.700   13.489   0.0000   0.0000   80.629   7.3797  ?   ?  0.000000 7.379673 
1 1 1    6   34   22 o   89.155   11.662   97.774   23.264   97.774   23.264   0.0000   0.0000   89.155   11.662  ?   ?  0.000000 11.66161 
1 1 1    6   35    0 o  142.098   9.0783  235.889   29.418  235.889   29.418   0.0000   0.0000  142.098   9.0783  ?   ?  0.000000 9.078259 
1 1 1    6   35    1 o  111.458   6.6226  144.033   16.845  128.920   23.196  160.897   24.502  104.708   9.7767  117.230   9.1908 -12.52199 13.41843 
1 1 1    6   35    2 o   92.349   6.7540   99.079   14.200  114.804   19.960   82.966   20.205   98.987   8.8907   83.546   10.802 15.44086 13.99026 
1 1 1    6   35    3 o  181.830   6.8898  382.773   28.667  388.112   39.230  376.655   41.993  182.313   9.4185  179.288   10.260 3.024994 13.92745 
1 1 1    6   35    4 o  176.925   10.158  366.682   41.027   0.0000   0.0000  366.682   41.027  ?   ?   176.925   10.158 0.000000 10.15802 
1 1 1    6   35    5 o  117.842   9.7311  162.978   26.054   0.0000   0.0000  162.978   26.054  ?   ?   117.842   9.7311 0.000000 9.731133 
1 1 1    6   35    7 o  120.510   6.3095  168.165   17.370  157.701   23.485  180.802   25.809  116.106   8.8910  124.300   9.1210 -8.194069 12.73745 
1 1 1    6   35    8 o  125.242   9.6768  184.034   27.568   0.0000   0.0000  184.034   27.568  ?   ?   125.242   9.6768 0.000000 9.676815 
1 1 1    6   35    9 o  121.837   6.3968  171.957   17.804  171.134   23.977  172.969   26.581  121.006   8.7017  121.396   9.6301 -0.3900757 12.97916 
1 1 1    6   35   10 o  115.148   8.5943  155.022   22.523  155.022   22.523   0.0000   0.0000  115.148   8.5943  ?   ?  0.000000 8.594308 
1 1 1    6   35   11 f   42.251   10.950   21.745   10.692   21.745   10.692   0.0000   0.0000   42.251   10.950  ?   ?  0.000000 10.95006 
1 1 1    6   35   12 o   17.253   7.9009  -4.8143   7.0400  -4.8143   7.0400   0.0000   0.0000   17.253   7.9009  ?   ?  0.000000 7.900907 
1 1 1    6   35   13 o   86.406   6.9097   87.060   13.573   87.060   13.573   0.0000   0.0000   86.406   6.9097  ?   ?  0.000000 6.909672 
1 1 1    6   35   14 o  144.770   6.9955  243.695   23.148  243.695   23.148   0.0000   0.0000  144.770   6.9955  ?   ?  0.000000 6.995479 
1 1 1    6   35   15 o  105.482   13.174  135.234   31.165  135.234   31.165   0.0000   0.0000  105.482   13.174  ?   ?  0.000000 13.17438 
1 1 1    6   35   16 o   48.911   16.918   28.042   23.086   28.042   23.086   0.0000   0.0000   48.911   16.918  ?   ?  0.000000 16.91807 
1 1 1    6   35   17 o  155.617   7.5404  283.320   26.820  283.320   26.820   0.0000   0.0000  155.617   7.5404  ?   ?  0.000000 7.540397 
1 1 1    6   35   18 o   89.802   7.4501   94.893   15.199   94.893   15.199   0.0000   0.0000   89.802   7.4501  ?   ?  0.000000 7.450094 
1 1 1    6   35   19 o   82.892   7.6135   81.202   14.306   81.202   14.306   0.0000   0.0000   82.892   7.6135  ?   ?  0.000000 7.613526 
1 1 1    6   35   20 o   49.983   8.3922   30.233   9.2757   30.233   9.2757   0.0000   0.0000   49.983   8.3922  ?   ?  0.000000 8.392246 
1 1 1    6   35   21 o   67.071   7.6568   53.634   11.562   53.634   11.562   0.0000   0.0000   67.071   7.6568  ?   ?  0.000000 7.656833 
1 1 1    6   35   22 o   81.344   12.710   83.686   22.927   83.686   22.927   0.0000   0.0000   81.344   12.710  ?   ?  0.000000 12.71029 
1 1 1    6   35   23 o   18.820   8.1339  -0.3644   6.4250  -0.3644   6.4250   0.0000   0.0000   18.820   8.1339  ?   ?  0.000000 8.133905 
1 1 1    6   36    0 o  122.966   9.3851  177.615   26.256  177.615   26.256   0.0000   0.0000  122.966   9.3851  ?   ?  0.000000 9.385128 
1 1 1    6   36    1 o  140.706   9.0638  231.860   29.081  231.860   29.081   0.0000   0.0000  140.706   9.0638  ?   ?  0.000000 9.063767 
1 1 1    6   36    2 o  124.961   6.5240  181.094   18.624  188.280   25.284  172.570   27.538  126.841   8.7489  121.020   10.016 5.821487 13.29865 
1 1 1    6   36    3 o  110.895   6.5414  142.724   16.556  153.339   23.009  131.330   23.839  114.388   8.8432  105.486   9.9766 8.901962 13.33171 
1 1 1    6   36    4 o   40.495   9.2320   19.877   8.3793   29.399   11.556   9.3197   12.168   49.166   10.567   32.231   12.124 16.93504 16.08280 
1 1 1    6   36    6 o  140.751   9.6579  232.662   30.974   0.0000   0.0000  232.662   30.974  ?   ?   140.751   9.6579 0.000000 9.657918 
1 1 1    6   36    7 o  260.751   11.874  805.014   70.794   0.0000   0.0000  805.014   70.794  ?   ?   260.751   11.874 0.000000 11.87441 
1 1 1    6   36    8 o  198.421   9.7657  462.160   44.285  462.160   44.285   0.0000   0.0000  198.421   9.7657  ?   ?  0.000000 9.765683 
1 1 1    6   36    9 o   97.787   6.4000  111.134   14.268   92.505   19.165  134.301   21.372   88.383   9.6134  106.922   8.7970 -18.53932 13.03096 
1 1 1    6   36   10 o   17.596   8.2774  -9.0226   8.5671  -9.0226   8.5671   0.0000   0.0000   17.596   8.2774  ?   ?  0.000000 8.277356 
1 1 1    6   36   12 o  202.521   9.7698  483.493   45.224  483.493   45.224   0.0000   0.0000  202.521   9.7698  ?   ?  0.000000 9.769786 
1 1 1    6   36   13 o   80.920   7.3432   76.842   13.474   76.842   13.474   0.0000   0.0000   80.920   7.3432  ?   ?  0.000000 7.343175 
1 1 1    6   36   14 o   68.729   8.2864   56.070   12.793   56.070   12.793   0.0000   0.0000   68.729   8.2864  ?   ?  0.000000 8.286370 
1 1 1    6   36   15 o   69.786   7.9845   57.742   12.544   57.742   12.544   0.0000   0.0000   69.786   7.9845  ?   ?  0.000000 7.984504 
1 1 1    6   36   16 o  148.884   13.121  272.373   44.327  272.373   44.327   0.0000   0.0000  148.884   13.121  ?   ?  0.000000 13.12149 
1 1 1    6   36   17 o   15.737   7.4085  -7.2282   6.8865  -7.2282   6.8865   0.0000   0.0000   15.737   7.4085  ?   ?  0.000000 7.408474 
1 1 1    6   36   18 o   80.369   7.8925   76.765   14.354   76.765   14.354   0.0000   0.0000   80.369   7.8925  ?   ?  0.000000 7.892539 
1 1 1    6   36   19 o   73.277   9.9199   65.486   16.236   65.486   16.236   0.0000   0.0000   73.277   9.9199  ?   ?  0.000000 9.919867 
1 1 1    6   36   20 o   42.856   10.756   23.176   10.549   23.176   10.549   0.0000   0.0000   42.856   10.756  ?   ?  0.000000 10.75591 
1 1 1    6   36   21 f   53.208   8.5222   34.544   10.044   34.544   10.044   0.0000   0.0000   53.208   8.5222  ?   ?  0.000000 8.522186 
1 1 1    6   36   22 o   53.297   10.876   36.008   12.838   36.008   12.838   0.0000   0.0000   53.297   10.876  ?   ?  0.000000 10.87587 
1 1 1    6   36   23 o   34.280   10.509   14.678   9.0406   14.678   9.0406   0.0000   0.0000   34.280   10.509  ?   ?  0.000000 10.50904 
1 1 1    6   37    0 o  143.520   6.6501  239.328   21.820  227.073   29.739  253.618   32.114  138.856   9.3979  146.696   9.6022 -7.839920 13.43584 
1 1 1    6   37    1 o   95.426   6.6212  106.055   14.395  111.191   19.842  100.349   20.914   97.079   9.0191   91.849   10.099 5.230553 13.54019 
1 1 1    6   37    2 o   61.385   10.684   45.637   14.488   45.637   14.488   0.0000   0.0000   61.385   10.684  ?   ?  0.000000 10.68356 
1 1 1    6   37    3 o  166.155   6.7948  320.770   25.827  337.262   35.629  302.508   37.491  169.436   9.2074  159.963   10.278 9.473297 13.79911 
1 1 1    6   37    4 o  106.497   8.8533  133.533   21.419  133.533   21.419   0.0000   0.0000  106.497   8.8533  ?   ?  0.000000 8.853279 
1 1 1    6   37    5 o   71.917   6.8281   60.538   11.122   63.563   15.226   57.077   16.286   73.085   9.2983   68.795   10.672 4.290054 14.15458 
1 1 1    6   37    6 o  212.676   10.887  536.340   52.905   0.0000   0.0000  536.340   52.905  ?   ?   212.676   10.887 0.000000 10.88734 
1 1 1    6   37    7 o  151.429   9.8463  270.937   33.995   0.0000   0.0000  270.937   33.995  ?   ?   151.429   9.8463 0.000000 9.846312 
1 1 1    6   37    8 o  127.027   6.4525  187.624   18.728  180.803   25.278  195.925   27.885  123.873   8.9621  128.755   9.5143 -4.882133 13.07067 
1 1 1    6   37    9 o   97.147   6.4635  109.995   14.313  109.302   19.232  110.854   21.428   96.161   8.8223   96.503   9.8229 -0.3414154 13.20311 
1 1 1    6   37   10 o   68.064   9.4939   55.558   14.411   55.558   14.411   0.0000   0.0000   68.064   9.4939  ?   ?  0.000000 9.493938 
1 1 1    6   37   11 o  135.024   8.8308  215.254   27.184  215.254   27.184   0.0000   0.0000  135.024   8.8308  ?   ?  0.000000 8.830806 
1 1 1    6   37   12 o   33.172   11.829   11.715   11.345   11.715   11.345   0.0000   0.0000   33.172   11.829  ?   ?  0.000000 11.82884 
1 1 1    6   37   13 o  178.395   9.5608  378.527   38.957  378.527   38.957   0.0000   0.0000  178.395   9.5608  ?   ?  0.000000 9.560802 
1 1 1    6   37   14 o   42.894   10.872   22.943   10.702   22.943   10.702   0.0000   0.0000   42.894   10.872  ?   ?  0.000000 10.87150 
1 1 1    6   37   15 o   88.180   7.5665   92.009   15.148   92.009   15.148   0.0000   0.0000   88.180   7.5665  ?   ?  0.000000 7.566507 
1 1 1    6   37   16 o   77.509   7.6111   71.366   13.349   71.366   13.349   0.0000   0.0000   77.509   7.6111  ?   ?  0.000000 7.611051 
1 1 1    6   37   17 o   89.905   15.608  106.085   31.002  106.085   31.002   0.0000   0.0000   89.905   15.608  ?   ?  0.000000 15.60776 
1 1 1    6   37   18 o   83.446   7.5151   82.911   14.222   82.911   14.222   0.0000   0.0000   83.446   7.5151  ?   ?  0.000000 7.515122 
1 1 1    6   37   19 o   62.893   8.1820   47.830   11.517   47.830   11.517   0.0000   0.0000   62.893   8.1820  ?   ?  0.000000 8.181997 
1 1 1    6   37   20 o   51.203   8.7363   32.265   9.8871   32.265   9.8871   0.0000   0.0000   51.203   8.7363  ?   ?  0.000000 8.736332 
1 1 1    6   37   21 o   27.913   9.6254   8.8940   7.4708   8.8940   7.4708   0.0000   0.0000   27.913   9.6254  ?   ?  0.000000 9.625441 
1 1 1    6   37   22 o   38.878   9.5297   19.189   8.4265   19.189   8.4265   0.0000   0.0000   38.878   9.5297  ?   ?  0.000000 9.529743 
1 1 1    6   37   23 o   64.945   12.713   55.948   18.250   55.948   18.250   0.0000   0.0000   64.945   12.713  ?   ?  0.000000 12.71331 
1 1 1    6   38    0 o  108.252   6.7931  136.879   16.773  141.549   23.197  131.762   24.281  109.193   9.3572  104.976   10.219 4.216904 13.85582 
1 1 1    6   38    1 o   87.302   6.9064   89.252   13.710   92.294   19.340   86.181   19.437   87.882   9.7646   84.727   10.213 3.154816 14.12965 
1 1 1    6   38    2 o  118.508   9.2455  166.393   24.919  166.393   24.919   0.0000   0.0000  118.508   9.2455  ?   ?  0.000000 9.245512 
1 1 1    6   38    3 o   70.730   9.8587   60.187   15.551   60.187   15.551   0.0000   0.0000   70.730   9.8587  ?   ?  0.000000 9.858684 
1 1 1    6   38    4 o   70.840   7.0869   59.034   11.355   61.807   15.155   55.485   17.144   71.818   9.4330   67.275   11.531 4.542320 14.89763 
1 1 1    6   38    5 o   54.728   11.433   37.049   13.880   0.0000   0.0000   37.049   13.880  ?   ?    54.728   11.433 0.000000 11.43277 
1 1 1    6   38    6 o   29.025   9.9189   9.2959   7.9283   8.2637   11.060   10.387   11.371   30.348   11.526   32.168   11.791 -1.819601 16.48902 
1 1 1    6   38    7 o  107.720   6.4875  135.478   15.946  128.819   21.541  143.551   23.719  104.106   9.1176  109.766   9.5200 -5.659126 13.18185 
1 1 1    6   38    8 o  102.007   9.8532  124.604   22.755   0.0000   0.0000  124.604   22.755  ?   ?   102.007   9.8532 0.000000 9.853216 
1 1 1    6   38    9 o   84.622   6.9163   84.133   13.300   70.139   16.989  106.287   21.376   76.196   9.9647   93.979   10.079 -17.78304 14.17342 
1 1 1    6   38   10 o   55.412   10.236   37.733   12.524   37.733   12.524   0.0000   0.0000   55.412   10.236  ?   ?  0.000000 10.23637 
1 1 1    6   38   11 o   98.603   9.4729  116.738   21.150  116.738   21.150   0.0000   0.0000   98.603   9.4729  ?   ?  0.000000 9.472885 
1 1 1    6   38   12 o   95.838   7.5518  108.669   16.458  108.669   16.458   0.0000   0.0000   95.838   7.5518  ?   ?  0.000000 7.551788 
1 1 1    6   38   13 o   75.201   9.8730   68.873   16.610   68.873   16.610   0.0000   0.0000   75.201   9.8730  ?   ?  0.000000 9.872959 
1 1 1    6   38   14 o   75.968   9.6536   70.252   16.433   70.252   16.433   0.0000   0.0000   75.968   9.6536  ?   ?  0.000000 9.653632 
1 1 1    6   38   15 o  115.137   7.2130  156.867   18.943  156.867   18.943   0.0000   0.0000  115.137   7.2130  ?   ?  0.000000 7.212994 
1 1 1    6   38   16 o   73.751   7.7695   65.192   12.939   65.192   12.939   0.0000   0.0000   73.751   7.7695  ?   ?  0.000000 7.769464 
1 1 1    6   38   17 o   32.829   14.328   1.1807   20.347   1.1807   20.347   0.0000   0.0000   32.829   14.328  ?   ?  0.000000 14.32832 
1 1 1    6   38   18 o   25.532   11.720  -8.1077   15.616  -8.1077   15.616   0.0000   0.0000   25.532   11.720  ?   ?  0.000000 11.71999 
1 1 1    6   38   19 o   61.477   8.3844   46.187   11.509   46.187   11.509   0.0000   0.0000   61.477   8.3844  ?   ?  0.000000 8.384411 
1 1 1    6   38   20 o   14.878   6.8778  -4.1189   5.5137  -4.1189   5.5137   0.0000   0.0000   14.878   6.8778  ?   ?  0.000000 6.877820 
1 1 1    6   38   21 o  106.964   9.8302  142.567   23.835  142.567   23.835   0.0000   0.0000  106.964   9.8302  ?   ?  0.000000 9.830176 
1 1 1    6   38   22 o   35.380   9.6438   16.069   8.0344   16.069   8.0344   0.0000   0.0000   35.380   9.6438  ?   ?  0.000000 9.643826 
1 1 1    6   38   23 o   56.332   13.252   43.726   16.825   43.726   16.825   0.0000   0.0000   56.332   13.252  ?   ?  0.000000 13.25196 
1 1 1    6   39    0 o   67.015   7.5048   53.334   11.332   41.897   15.255   67.413   16.926   57.791   11.911   74.445   10.184 -16.65490 15.67145 
1 1 1    6   39    1 o   61.251   10.711   46.230   14.492   46.230   14.492   0.0000   0.0000   61.251   10.711  ?   ?  0.000000 10.71062 
1 1 1    6   39    2 o   35.547   10.000   15.543   8.4898   20.740   11.264   8.7069   12.918   40.785   11.535   31.844   12.363 8.941385 16.90852 
1 1 1    6   39    3 o  103.847   6.6148  126.421   15.666  138.949   21.683  112.740   22.659  107.975   8.8371   96.469   10.410 11.50609 13.65544 
1 1 1    6   39    5 o   75.133   6.9674   66.630   11.864   76.508   16.473   55.984   17.101   79.752   9.1770   67.141   11.526 12.61051 14.73286 
1 1 1    6   39    6 o   47.502   8.6246   27.487   9.0460   17.103   12.328   39.597   13.314   37.710   12.361   56.521   10.667 -18.81038 16.32705 
1 1 1    6   39    7 o   41.205   8.8788   20.899   8.1393   17.724   10.662   25.332   12.600   37.855   11.373   44.717   12.030 -6.862019 16.55527 
1 1 1    6   39    8 o   86.840   6.8151   88.908   13.459   84.835   17.600   94.644   20.886   83.819   9.3168   87.969   10.568 -4.150421 14.08852 
1 1 1    6   39    9 o   90.114   11.165  100.146   22.572   0.0000   0.0000  100.146   22.572  ?   ?    90.114   11.165 0.000000 11.16518 
1 1 1    6   39   10 o   46.652   12.419   27.917   13.516   27.917   13.516   0.0000   0.0000   46.652   12.419  ?   ?  0.000000 12.41899 
1 1 1    6   39   11 o   48.062   12.532   29.779   13.948   29.779   13.948   0.0000   0.0000   48.062   12.532  ?   ?  0.000000 12.53234 
1 1 1    6   39   12 o   18.496   8.4678  -4.9513   8.0797  -4.9513   8.0797   0.0000   0.0000   18.496   8.4678  ?   ?  0.000000 8.467792 
1 1 1    6   39   13 o   58.991   9.6018   43.011   12.539   43.011   12.539   0.0000   0.0000   58.991   9.6018  ?   ?  0.000000 9.601808 
1 1 1    6   39   14 o   69.838   10.043   60.458   15.617   60.458   15.617   0.0000   0.0000   69.838   10.043  ?   ?  0.000000 10.04322 
1 1 1    6   39   15 o   21.344   9.2655  -0.4208   8.4122  -0.4208   8.4122   0.0000   0.0000   21.344   9.2655  ?   ?  0.000000 9.265472 
1 1 1    6   39   16 o   66.504   8.6077   54.103   12.815   54.103   12.815   0.0000   0.0000   66.504   8.6077  ?   ?  0.000000 8.607721 
1 1 1    6   39   17 o   59.988   10.556   45.697   13.987   45.697   13.987   0.0000   0.0000   59.988   10.556  ?   ?  0.000000 10.55586 
1 1 1    6   39   18 o   39.838   15.707   17.849   21.120   17.849   21.120   0.0000   0.0000   39.838   15.707  ?   ?  0.000000 15.70749 
1 1 1    6   39   19 o   52.033   9.5091   34.267   10.925   34.267   10.925   0.0000   0.0000   52.033   9.5091  ?   ?  0.000000 9.509143 
1 1 1    6   39   20 o   79.367   7.8986   76.974   14.181   76.974   14.181   0.0000   0.0000   79.367   7.8986  ?   ?  0.000000 7.898553 
1 1 1    6   39   21 o   26.705   10.281   6.9810   8.8776   6.9810   8.8776   0.0000   0.0000   26.705   10.281  ?   ?  0.000000 10.28094 
1 1 1    6   39   22 o   65.232   8.2722   52.848   12.092   52.848   12.092   0.0000   0.0000   65.232   8.2722  ?   ?  0.000000 8.272179 
1 1 1    6   40    0 o   26.012   10.728   3.4431   10.352   3.4431   10.352   0.0000   0.0000   26.012   10.728  ?   ?  0.000000 10.72767 
1 1 1    6   40    1 o   29.238   9.7043   9.9697   7.5904   5.8313   10.777   14.043   10.692   27.988   11.161   34.343   11.520 -6.355219 16.03996 
1 1 1    6   40    2 o   51.846   8.4880   32.784   9.7396   39.400   14.016   26.607   13.544   55.792   11.346   45.423   12.577 10.36867 16.93830 
1 1 1    6   40    3 o   48.579   11.905   30.267   13.153   0.0000   0.0000   30.267   13.153  ?   ?    48.579   11.905 0.000000 11.90519 
1 1 1    6   40    4 o   14.293   6.7009  -5.4008   5.5323 -13.8602   7.8483   2.9540   7.7996   14.675   7.1588   23.038   9.3847 -8.362477 11.80344 
1 1 1    6   40    5 o  109.873   9.0402  145.714   22.569  145.714   22.569   0.0000   0.0000  109.873   9.0402  ?   ?  0.000000 9.040250 
1 1 1    6   40    6 o  107.395   6.5556  135.984   16.063  134.108   21.744  138.237   23.832  105.316   9.0952  106.447   9.8790 -1.131210 13.42821 
1 1 1    6   40    7 o   69.578   7.5988   58.000   11.924   64.125   15.119   47.923   19.392   72.446   9.3194   60.070   14.291 12.37625 17.06108 
1 1 1    6   40    8 o   59.347   7.9593   42.591   10.556   52.267   13.262   25.860   17.438   65.357   9.0975   44.664   14.704 20.69298 17.29101 
1 1 1    6   40    9 o   54.463   8.7873   36.426   10.598   19.487   13.974   59.359   16.260   39.463   13.169   68.895   10.637 -29.43182 16.92842 
1 1 1    6   40   11 o   70.050   10.662   61.636   16.582   61.636   16.582   0.0000   0.0000   70.050   10.662  ?   ?  0.000000 10.66155 
1 1 1    6   40   12 o   27.869   10.535   7.6434   9.2138   7.6434   9.2138   0.0000   0.0000   27.869   10.535  ?   ?  0.000000 10.53524 
1 1 1    6   40   13 o   41.421   10.799   22.140   10.358   22.140   10.358   0.0000   0.0000   41.421   10.799  ?   ?  0.000000 10.79937 
1 1 1    6   40   14 f   19.149   8.6012  -2.8554   7.8673  -2.8554   7.8673   0.0000   0.0000   19.149   8.6012  ?   ?  0.000000 8.601237 
1 1 1    6   40   15 o   56.483   10.686   40.958   13.330   40.958   13.330   0.0000   0.0000   56.483   10.686  ?   ?  0.000000 10.68636 
1 1 1    6   40   16 o   71.726   8.2849   63.159   13.373   63.159   13.373   0.0000   0.0000   71.726   8.2849  ?   ?  0.000000 8.284923 
1 1 1    6   40   17 o   27.657   10.332   8.0872   8.8051   8.0872   8.8051   0.0000   0.0000   27.657   10.332  ?   ?  0.000000 10.33194 
1 1 1    6   40   18 o   45.022   10.327   26.483   10.431   26.483   10.431   0.0000   0.0000   45.022   10.327  ?   ?  0.000000 10.32676 
1 1 1    6   40   19 o   31.697   13.183   7.9529   15.814   7.9529   15.814   0.0000   0.0000   31.697   13.183  ?   ?  0.000000 13.18255 
1 1 1    6   40   20 o   16.620   7.5335  -2.7962   6.1966  -2.7962   6.1966   0.0000   0.0000   16.620   7.5335  ?   ?  0.000000 7.533492 
1 1 1    6   40   21 o   35.435   10.223   16.539   8.7623   16.539   8.7623   0.0000   0.0000   35.435   10.223  ?   ?  0.000000 10.22305 
1 1 1    6   40   22 o   36.755   11.566   18.213   10.871   18.213   10.871   0.0000   0.0000   36.755   11.566  ?   ?  0.000000 11.56561 
1 1 1    6   41    0 o   55.028   11.673   39.231   14.268   0.0000   0.0000   39.231   14.268  ?   ?    55.028   11.673 0.000000 11.67265 
1 1 1    6   41    1 o   15.787   7.3520  -5.4606   6.4793  -3.7879   10.029  -6.6591   8.4889   21.439   9.6636   18.170   8.4461 3.268417 12.83434 
1 1 1    6   41    2 o   65.014   10.838   53.528   15.584   0.0000   0.0000   53.528   15.584  ?   ?    65.014   10.838 0.000000 10.83778 
1 1 1    6   41    3 o   14.341   6.8784  -8.8304   6.5137  -1.8229   9.3441 -15.4544   9.0848   21.628   9.5650   15.844   7.7229 5.784196 12.29359 
1 1 1    6   41    4 o  110.612   6.5585  145.030   16.556  127.966   22.439  165.416   24.527  101.887   9.7249  116.286   9.2774 -14.39960 13.44039 
1 1 1    6   41    5 o   85.720   7.1409   87.876   13.905   90.876   17.249   82.308   23.499   86.245   8.8497   79.003   13.457 7.241699 16.10618 
1 1 1    6   41    6 f   33.661   11.529   13.675   10.712   13.675   10.712   0.0000   0.0000   33.661   11.529  ?   ?  0.000000 11.52863 
1 1 1    6   41    7 o   84.932   7.0434   86.270   13.590   75.133   17.457  103.405   21.654   77.586   10.051   90.777   10.605 -13.19124 14.61115 
1 1 1    6   41    8 o   68.026   7.9518   56.244   12.167   49.539   16.075   65.236   18.617   61.780   11.780   71.058   11.845 -9.277889 16.70570 
1 1 1    6   41    9 o   51.687   9.1865   33.438   10.486   27.960   13.793   40.941   16.142   45.744   12.702   55.286   12.962 -9.542328 18.14869 
1 1 1    6   41   10 o   20.529   9.5272  -7.5583   10.736  -7.5583   10.736   0.0000   0.0000   20.529   9.5272  ?   ?  0.000000 9.527232 
1 1 1    6   41   12 o   56.639   9.9457   40.790   12.443   40.790   12.443   0.0000   0.0000   56.639   9.9457  ?   ?  0.000000 9.945679 
1 1 1    6   41   13 o   19.544   8.8617  -3.6853   8.5821  -3.6853   8.5821   0.0000   0.0000   19.544   8.8617  ?   ?  0.000000 8.861664 
1 1 1    6   41   14 o   34.678   10.951   15.529   9.7371   15.529   9.7371   0.0000   0.0000   34.678   10.951  ?   ?  0.000000 10.95060 
1 1 1    6   41   15 o   38.501   11.795   19.803   11.390   19.803   11.390   0.0000   0.0000   38.501   11.795  ?   ?  0.000000 11.79465 
1 1 1    6   41   16 o   83.949   9.7934   89.708   18.494   89.708   18.494   0.0000   0.0000   83.949   9.7934  ?   ?  0.000000 9.793369 
1 1 1    6   41   17 o   20.824   9.1141  -0.3931   8.2828  -0.3931   8.2828   0.0000   0.0000   20.824   9.1141  ?   ?  0.000000 9.114121 
1 1 1    6   41   18 o   44.516   10.890   26.636   11.021   26.636   11.021   0.0000   0.0000   44.516   10.890  ?   ?  0.000000 10.89021 
1 1 1    6   41   19 o   46.881   15.462   33.363   19.279   33.363   19.279   0.0000   0.0000   46.881   15.462  ?   ?  0.000000 15.46229 
1 1 1    6   41   20 o   29.327   10.823   10.068   9.6079   10.068   9.6079   0.0000   0.0000   29.327   10.823  ?   ?  0.000000 10.82326 
1 1 1    6   41   21 o   29.918   11.112   10.649   10.156   10.649   10.156   0.0000   0.0000   29.918   11.112  ?   ?  0.000000 11.11186 
1 1 1    6   42    0 o   20.163   8.6395   0.5120   7.1304   9.9182   10.894  -6.5389   9.4316   30.388   11.462   19.303   8.9485 11.08481 14.54184 
1 1 1    6   42    1 o   20.777   9.4250  -4.0422   9.7217   0.0000   0.0000  -4.0422   9.7217  ?   ?    20.777   9.4250 0.000000 9.425042 
1 1 1    6   42    2 o   29.674   9.9739   10.657   8.0141   3.5094   11.197   18.164   11.475   26.321   11.030   37.328   11.900 -11.00678 16.22594 
1 1 1    6   42    3 f   78.610   6.6671   74.092   11.902   63.820   16.157   86.278   17.598   70.862   10.243   83.152   9.3965 -12.28921 13.89990 
1 1 1    6   42    4 o   64.056   8.1102   50.424   11.643   49.368   13.859   52.957   21.464   62.305   10.045   60.777   15.392 1.528259 18.37918 
1 1 1    6   42    5 o   24.821   9.7490   5.2776   8.1088   11.698   9.5800 -10.9433   15.227   31.227   10.893   23.844   11.159 7.382311 15.59395 
1 1 1    6   42    6 o   84.518   6.8081   85.794   13.079   72.898   16.896  105.076   20.660   75.949   9.9431   91.265   10.040 -15.31673 14.13049 
1 1 1    6   42    7 o   45.489   12.791   28.226   13.892   28.226   13.892   0.0000   0.0000   45.489   12.791  ?   ?  0.000000 12.79078 
1 1 1    6   42    8 o   31.958   10.385   12.830   8.7108   5.9278   12.086   20.289   12.566   28.391   11.638   39.035   12.453 -10.64326 17.04478 
1 1 1    6   42    9 o   50.404   9.3255   32.325   10.379   39.300   13.579   22.523   16.096   54.585   11.226   40.773   14.125 13.81112 18.04305 
1 1 1    6   42   10 o   32.780   11.804   13.032   11.326   13.032   11.326   0.0000   0.0000   32.780   11.804  ?   ?  0.000000 11.80362 
1 1 1    6   42   12 o   46.348   17.238   32.511   24.458   32.511   24.458   0.0000   0.0000   46.348   17.238  ?   ?  0.000000 17.23839 
1 1 1    6   42   13 o   71.334   8.7985   63.996   14.083   63.996   14.083   0.0000   0.0000   71.334   8.7985  ?   ?  0.000000 8.798465 
1 1 1    6   42   14 o   39.927   11.058   21.558   10.468   21.558   10.468   0.0000   0.0000   39.927   11.058  ?   ?  0.000000 11.05759 
1 1 1    6   42   15 o   38.324   11.188   19.942   10.438   19.942   10.438   0.0000   0.0000   38.324   11.188  ?   ?  0.000000 11.18762 
1 1 1    6   42   16 o   26.356   10.549   6.2167   9.6630   6.2167   9.6630   0.0000   0.0000   26.356   10.549  ?   ?  0.000000 10.54856 
1 1 1    6   42   17 o   38.934   11.020   20.659   10.276   20.659   10.276   0.0000   0.0000   38.934   11.020  ?   ?  0.000000 11.01958 
1 1 1    6   42   18 o   28.464   11.069   8.6286   10.368   8.6286   10.368   0.0000   0.0000   28.464   11.069  ?   ?  0.000000 11.06908 
1 1 1    6   42   19 o   35.781   11.207   17.540   10.218   17.540   10.218   0.0000   0.0000   35.781   11.207  ?   ?  0.000000 11.20674 
1 1 1    6   43    0 f   34.008   9.3634   15.032   7.5304   7.4864   10.588   22.757   10.712   28.057   11.103   41.078   11.110 -13.02037 15.70705 
1 1 1    6   43    1 f   26.030   9.2767   7.7722   6.9768   4.6794   9.8032   10.946   9.9313   25.567   10.481   30.367   11.036 -4.800333 15.21996 
1 1 1    6   43    2 o   25.725   10.350   5.4207   9.3542   0.0000   0.0000   5.4207   9.3542  ?   ?    25.725   10.350 0.000000 10.35022 
1 1 1    6   43    3 o   31.153   13.523   4.5419   17.916   0.0000   0.0000   4.5419   17.916  ?   ?    31.153   13.523 0.000000 13.52267 
1 1 1    6   43    4 o   62.157   8.2664   48.229   11.487   53.644   14.313   38.426   19.257   64.443   10.013   50.629   15.301 13.81404 18.28617 
1 1 1    6   43    5 o   43.396   9.4761   24.462   9.1623   21.678   11.781   28.724   14.576   39.820   11.953   45.020   13.242 -5.200771 17.83896 
1 1 1    6   43    6 o   40.530   10.782   22.035   10.191   27.961   13.434   14.001   15.642   44.723   12.579   34.656   13.562 10.06755 18.49718 
1 1 1    6   43    7 o   42.316   10.108   23.681   9.6702   25.358   13.184   21.729   14.227   42.567   12.613   39.528   13.289 3.038490 18.32191 
1 1 1    6   43    8 o   58.201   11.976   46.289   15.445   46.289   15.445   0.0000   0.0000   58.201   11.976  ?   ?  0.000000 11.97599 
1 1 1    6   43    9 o   26.072   10.104   6.7617   8.6161   8.3471   11.337   4.5934   13.258   28.978   11.482   27.994   11.881 0.9843121 16.52236 
1 1 1    6   43   10 o   55.755   11.663   42.486   14.428   42.486   14.428   0.0000   0.0000   55.755   11.663  ?   ?  0.000000 11.66342 
1 1 1    6   43   11 o   34.554   11.708   15.946   11.042   15.946   11.042   0.0000   0.0000   34.554   11.708  ?   ?  0.000000 11.70769 
1 1 1    6   43   12 o   57.266   18.519   57.639   27.720   57.639   27.720   0.0000   0.0000   57.266   18.519  ?   ?  0.000000 18.51879 
1 1 1    6   43   13 o   40.154   16.232   22.753   23.128   22.753   23.128   0.0000   0.0000   40.154   16.232  ?   ?  0.000000 16.23240 
1 1 1    6   43   14 o   35.387   11.258   17.069   10.274   17.069   10.274   0.0000   0.0000   35.387   11.258  ?   ?  0.000000 11.25786 
1 1 1    6   43   15 o   33.536   11.048   15.082   9.8436   15.082   9.8436   0.0000   0.0000   33.536   11.048  ?   ?  0.000000 11.04804 
1 1 1    6   43   16 o   24.301   9.9289   4.6117   8.7620   4.6117   8.7620   0.0000   0.0000   24.301   9.9289  ?   ?  0.000000 9.928931 
1 1 1    6   43   17 o   69.313   10.548   64.570   16.232   64.570   16.232   0.0000   0.0000   69.313   10.548  ?   ?  0.000000 10.54756 
1 1 1    6   43   18 o   18.220   8.6189  -8.3402   9.5274  -8.3402   9.5274   0.0000   0.0000   18.220   8.6189  ?   ?  0.000000 8.618896 
1 1 1    6   44    0 o   65.750   10.652   58.025   15.506   58.025   15.506   0.0000   0.0000   65.750   10.652  ?   ?  0.000000 10.65168 
1 1 1    6   44    1 o   51.764   8.5366   34.358   9.7773   34.013   13.284   34.764   14.442   49.137   11.917   49.036   12.735 0.1002502 17.44174 
1 1 1    6   44    2 o   40.946   10.898   23.078   10.409   8.1019   12.142   64.604   20.218   28.955   11.741   66.505   13.717 -37.55031 18.05523 
1 1 1    6   44    3 o   21.999   10.397 -10.6701   13.808   0.0000   0.0000 -10.6701   13.808  ?   ?    21.999   10.397 0.000000 10.39725 
1 1 1    6   44    4 o   38.230   14.478   20.716   17.421   0.0000   0.0000   20.716   17.421  ?   ?    38.230   14.478 0.000000 14.47849 
1 1 1    6   44    5 o   38.588   11.169   20.633   10.443   10.877   13.755   33.911   16.047   31.418   12.582   47.488   13.874 -16.06969 18.72925 
1 1 1    6   44    6 o   30.647   10.883   11.974   9.5931   10.692   12.714   13.667   14.618   30.831   12.177   33.386   13.097 -2.554882 17.88317 
1 1 1    6   44    7 o   23.706   9.8638   3.6434   8.8600   1.8552   11.610   6.1372   13.710   24.986   10.865   28.688   12.124 -3.701832 16.28042 
1 1 1    6   44    8 o   41.463   10.511   23.505   10.002   29.819   13.179   14.925   15.362   45.536   12.326   34.289   13.433 11.24681 18.23127 
1 1 1    6   44    9 o   56.020   12.107   44.358   15.094   44.358   15.094   0.0000   0.0000   56.020   12.107  ?   ?  0.000000 12.10714 
1 1 1    6   44   10 o   49.944   12.049   35.493   13.635   35.493   13.635   0.0000   0.0000   49.944   12.049  ?   ?  0.000000 12.04851 
1 1 1    6   44   11 o   43.217   11.264   26.145   11.271   26.145   11.271   0.0000   0.0000   43.217   11.264  ?   ?  0.000000 11.26395 
1 1 1    6   44   12 o   39.727   11.473   22.267   11.031   22.267   11.031   0.0000   0.0000   39.727   11.473  ?   ?  0.000000 11.47337 
1 1 1    6   44   13 o   38.686   16.210   21.041   24.180   21.041   24.180   0.0000   0.0000   38.686   16.210  ?   ?  0.000000 16.21030 
1 1 1    6   44   14 o   15.617   7.2916  -4.9553   6.4401  -4.9553   6.4401   0.0000   0.0000   15.617   7.2916  ?   ?  0.000000 7.291552 
1 1 1    6   44   15 o   32.512   11.245   14.466   10.198   14.466   10.198   0.0000   0.0000   32.512   11.245  ?   ?  0.000000 11.24456 
1 1 1    6   44   16 o   35.165   11.658   17.754   10.954   17.754   10.954   0.0000   0.0000   35.165   11.658  ?   ?  0.000000 11.65761 
1 1 1    6   44   17 o   0.0000   0.0000 -23.4074   5.9788 -23.4074   5.9788   0.0000   0.0000   0.0000   0.0000  ?   ?  0.000000 0.000000 
1 1 1    6   45    0 o   18.813   8.7469  -5.3860   9.1129  -5.3860   9.1129   0.0000   0.0000   18.813   8.7469  ?   ?  0.000000 8.746907 
1 1 1    6   45    1 o   28.135   10.786   9.4015   9.7429   1.0582   12.055   25.119   16.545   24.556   10.862   39.881   14.278 -15.32502 17.93958 
1 1 1    6   45    2 o   24.895   9.9843   5.9142   8.6751   2.0825   10.253   15.570   16.276   23.651   10.248   34.157   13.684 -10.50605 17.09585 
1 1 1    6   45    3 o   33.318   11.415   15.452   10.502   22.538   12.525  -1.3242   19.271   38.997   12.433   28.379   13.024 10.61830 18.00537 
1 1 1    6   45    4 o   25.249   11.112   1.7496   12.468   0.0000   0.0000   1.7496   12.468  ?   ?    25.249   11.112 0.000000 11.11239 
1 1 1    6   45    5 o   40.770   13.514   25.555   14.721   0.0000   0.0000   25.555   14.721  ?   ?    40.770   13.514 0.000000 13.51409 
1 1 1    6   45    6 o   54.278   9.5067   39.256   11.398   28.008   15.039   54.439   17.472   42.529   13.630   60.716   12.949 -18.18696 18.80011 
1 1 1    6   45    7 o   29.768   10.486   11.562   8.8915   15.079   12.234   7.6248   12.945   33.224   12.222   28.644   11.921 4.580023 17.07274 
1 1 1    6   45    8 o   29.649   10.445   11.448   8.8221   10.440   12.255   12.531   12.710   30.020   11.924   31.548   12.259 -1.528055 17.10194 
1 1 1    6   45    9 o   22.595   10.115  -0.9376   10.778  -0.9376   10.778   0.0000   0.0000   22.595   10.115  ?   ?  0.000000 10.11471 
1 1 1    6   45   10 o   51.019   13.027   39.231   15.288   39.231   15.288   0.0000   0.0000   51.019   13.027  ?   ?  0.000000 13.02734 
1 1 1    6   45   11 o   30.079   11.321   11.562   10.614   11.562   10.614   0.0000   0.0000   30.079   11.321  ?   ?  0.000000 11.32130 
1 1 1    6   45   12 o   35.777   11.086   18.334   10.029   18.334   10.029   0.0000   0.0000   35.777   11.086  ?   ?  0.000000 11.08638 
1 1 1    6   45   13 o   45.581   11.320   30.136   11.775   30.136   11.775   0.0000   0.0000   45.581   11.320  ?   ?  0.000000 11.32014 
1 1 1    6   45   14 o   20.599   10.178 -27.5228   17.560 -27.5228   17.560   0.0000   0.0000   20.599   10.178  ?   ?  0.000000 10.17799 
1 1 1    6   45   15 o   27.515   10.688   9.1193   9.6585   9.1193   9.6585   0.0000   0.0000   27.515   10.688  ?   ?  0.000000 10.68814 
1 1 1    6   45   16 o   55.340   10.501   43.127   12.835   43.127   12.835   0.0000   0.0000   55.340   10.501  ?   ?  0.000000 10.50119 
1 1 1    6   46    0 o   31.824   10.826   14.334   9.4423   15.111   11.359   12.596   16.985   32.466   11.803   31.990   13.506 0.4755630 17.93639 
1 1 1    6   46    1 o   27.266   11.348   7.2607   11.732   7.2607   11.732   0.0000   0.0000   27.266   11.348  ?   ?  0.000000 11.34826 
1 1 1    6   46    2 o   53.489   9.3571   38.658   11.056   43.984   13.546   28.030   19.135   55.552   11.026   40.290   15.193 15.26216 18.77245 
1 1 1    6   46    3 o   63.026   8.2426   51.691   11.624   56.014   14.604   44.218   19.202   63.564   10.380   50.610   15.276 12.95409 18.46862 
1 1 1    6   46    4 o   19.723   9.0078  -2.9423   9.0708  -8.6791   12.063   4.5214   13.760   20.479   9.6906   27.011   11.786 -6.532370 15.25846 
1 1 1    6   46    5 o   62.171   14.256   61.830   19.885   0.0000   0.0000   61.830   19.885  ?   ?    62.171   14.256 0.000000 14.25649 
1 1 1    6   46    6 o   15.263   7.5423 -18.1857   9.6495   0.0000   0.0000 -18.1857   9.6495  ?   ?    15.263   7.5423 0.000000 7.542297 
1 1 1    6   46    7 o   31.173   10.937   13.534   9.6672   3.9979   12.777   26.304   14.785   26.129   11.380   40.401   13.547 -14.27199 17.69244 
1 1 1    6   46    8 o   55.185   9.3259   41.198   11.378   48.107   15.056   31.996   17.374   57.109   11.887   43.138   14.685 13.97039 18.89313 
1 1 1    6   46    9 o   40.717   13.224   26.732   14.126   26.732   14.126   0.0000   0.0000   40.717   13.224  ?   ?  0.000000 13.22422 
1 1 1    6   46   10 o   38.538   12.468   23.233   12.564   23.233   12.564   0.0000   0.0000   38.538   12.468  ?   ?  0.000000 12.46783 
1 1 1    6   46   11 o   30.681   11.602   13.101   11.175   13.101   11.175   0.0000   0.0000   30.681   11.602  ?   ?  0.000000 11.60166 
1 1 1    6   46   12 o   35.474   11.388   18.900   10.496   18.900   10.496   0.0000   0.0000   35.474   11.388  ?   ?  0.000000 11.38849 
1 1 1    6   46   13 o   25.126   10.183   6.5983   9.1292   6.5983   9.1292   0.0000   0.0000   25.126   10.183  ?   ?  0.000000 10.18348 
1 1 1    6   46   14 f   20.411   9.2530  -1.6787   9.3508  -1.6787   9.3508   0.0000   0.0000   20.411   9.2530  ?   ?  0.000000 9.253038 
1 1 1    6   47    0 o   24.049   9.8885   5.7559   8.7612   4.9290   10.459   7.7011   16.041   24.550   10.490   28.511   12.574 -3.960739 16.37517 
1 1 1    6   47    1 o   28.013   11.127   10.178   10.671  -1.8694   12.725   38.718   19.585   22.932   10.546   44.439   15.569 -21.50651 18.80501 
1 1 1    6   47    2 o   39.415   12.597   25.441   12.852   25.441   12.852   0.0000   0.0000   39.415   12.597  ?   ?  0.000000 12.59678 
1 1 1    6   47    3 o   38.992   11.086   23.093   10.377   24.369   14.292   21.671   15.090   37.893   13.298   35.815   13.495 2.078415 18.94618 
1 1 1    6   47    4 o   44.445   11.509   30.277   11.818   33.024   16.148   27.109   17.341   43.115   14.148   38.594   14.483 4.520405 20.24607 
1 1 1    6   47    5 o   19.431   9.3825 -12.5117   12.605   0.0000   0.0000 -12.5117   12.605  ?   ?    19.431   9.3825 0.000000 9.382521 
1 1 1    6   47    6 f   19.334   9.3342 -12.3880   12.463   0.0000   0.0000 -12.3880   12.463  ?   ?    19.334   9.3342 0.000000 9.334156 
1 1 1    6   47    7 o   32.308   13.026   15.876   14.849   0.0000   0.0000   15.876   14.849  ?   ?    32.308   13.026 0.000000 13.02565 
1 1 1    6   47    8 o   42.341   13.186   30.208   14.168   30.208   14.168   0.0000   0.0000   42.341   13.186  ?   ?  0.000000 13.18638 
1 1 1    6   47    9 o   0.0000   0.0000 -28.9089   6.5350 -28.9089   6.5350   0.0000   0.0000   0.0000   0.0000  ?   ?  0.000000 0.000000 
1 1 1    6   47   10 o   26.918   10.682   9.0317   9.8251   9.0317   9.8251   0.0000   0.0000   26.918   10.682  ?   ?  0.000000 10.68169 
1 1 1    6   47   11 o   27.098   11.027   8.7338   10.756   8.7338   10.756   0.0000   0.0000   27.098   11.027  ?   ?  0.000000 11.02735 
1 1 1    6   47   12 o   23.827   10.484   2.6703   11.091   2.6703   11.091   0.0000   0.0000   23.827   10.484  ?   ?  0.000000 10.48384 
1 1 1    6   48    0 o   53.298   9.7609   41.395   11.487   41.765   14.302   40.721   19.281   49.903   12.523   43.562   15.432 6.340519 19.87429 
1 1 1    6   48    1 o   40.263   12.084   27.197   12.040   41.229   16.415   10.856   17.714   46.980   14.111   29.227   13.033 17.75279 19.20926 
1 1 1    6   48    2 o   45.295   12.289   34.166   13.083   24.732   17.514   46.075   19.678   35.613   14.219   46.895   15.627 -11.28144 21.12750 
1 1 1    6   48    3 o   22.735   10.678  -3.7587   14.158  -3.7587   14.158   0.0000   0.0000   22.735   10.678  ?   ?  0.000000 10.67782 
1 1 1    6   48    4 o   32.021   13.051   17.087   15.093   17.087   15.093   0.0000   0.0000   32.021   13.051  ?   ?  0.000000 13.05084 
1 1 1    6   48    5 o   21.185   9.5836  -0.1744   9.9678   8.4518   13.800  -9.5828   14.413   27.448   11.892   21.286   10.215 6.162338 15.67667 
1 1 1    6   48    6 o   27.559   10.412   10.647   8.9967   1.0920   11.318   27.046   14.827   22.816   10.277   38.590   13.545 -15.77356 17.00230 
1 1 1    6   48    7 f   26.021   11.226   6.5678   12.197   0.0000   0.0000   6.5678   12.197  ?   ?    26.021   11.226 0.000000 11.22609 
1 1 1    6   48    9 o   23.601   10.295   3.5492   10.492   3.5492   10.492   0.0000   0.0000   23.601   10.295  ?   ?  0.000000 10.29503 
1 1 1    6   49    0 o   24.921   10.574   7.1741   10.498  -2.8154   13.887   20.495   16.036   22.407   10.540   32.709   13.406 -10.30239 17.05338 
1 1 1    6   49    1 o   33.271   12.052   19.247   11.830   4.7697   16.480   34.637   16.992   26.198   12.031   40.805   14.484 -14.60725 18.82897 
1 1 1    6   49    2 o   19.023   8.9695  -5.1352   10.165 -15.7200   14.335   5.5685   14.415   19.435   9.5217   25.837   11.621 -6.402319 15.02382 
1 1 1    7  -45    1 o   40.622   13.504   23.668   14.696   0.0000   0.0000   23.668   14.696  ?   ?    40.622   13.504 0.000000 13.50386 
1 1 1    7  -45    2 o   41.720   11.252   23.929   11.006   21.638   14.895   26.684   16.333   39.069   13.585   42.515   14.238 -3.445690 19.67970 
1 1 1    7  -45    3 o   20.560   9.3315  -3.2986   9.5440  -2.1853   14.095  -4.2411   12.970   25.343   11.437   23.570   10.767 1.772390 15.70781 
1 1 1    7  -45    4 o   39.240   10.868   21.062   10.111   25.595   14.586   16.868   14.029   41.886   13.423   35.521   13.084 6.365116 18.74471 
1 1 1    7  -45    5 o   57.247   9.4074   42.639   11.917   20.921   17.926   59.842   15.954   38.512   14.663   66.845   10.777 -28.33282 18.19773 
1 1 1    7  -45    6 o   45.708   13.958   31.434   15.969   31.434   15.969   0.0000   0.0000   45.708   13.958  ?   ?  0.000000 13.95822 
1 1 1    7  -45    7 o   42.570   13.889   27.172   15.572   27.172   15.572   0.0000   0.0000   42.570   13.889  ?   ?  0.000000 13.88873 
1 1 1    7  -45    8 o   20.283   8.8139   0.3726   7.6279  -0.9132   13.097   1.0327   9.3836   24.869   11.140   22.539   9.7852 2.329334 14.82720 
1 1 1    7  -45    9 o   45.887   12.407   30.467   13.362   0.0000   0.0000   30.467   13.362  ?   ?    45.887   12.407 0.000000 12.40698 
1 1 1    7  -45   10 o   28.816   10.499   10.236   8.9961   2.7829   16.418   13.435   10.754   28.608   12.664   31.988   11.504 -3.380119 17.10874 
1 1 1    7  -45   11 o   44.628   12.616   29.278   13.478   0.0000   0.0000   29.278   13.478  ?   ?    44.628   12.616 0.000000 12.61592 
1 1 1    7  -45   12 o   27.915   12.386   2.3546   15.795   2.3546   15.795   0.0000   0.0000   27.915   12.386  ?   ?  0.000000 12.38589 
1 1 1    7  -45   13 o   19.138   8.6984  -2.8876   8.3295   10.909   15.726  -8.2678   9.8201   31.732   13.167   18.570   8.7742 13.16224 15.82269 
1 1 1    7  -45   14 o   37.601   10.789   19.862   9.7841   7.1667   17.196   25.940   11.898   30.507   13.245   42.282   11.818 -11.77442 17.75145 
1 1 1    7  -45   15 o   37.216   12.349   20.328   12.291   0.0000   0.0000   20.328   12.291  ?   ?    37.216   12.349 0.000000 12.34881 
1 1 1    7  -44    0 o   48.683   9.6723   30.884   10.414   24.239   14.236   38.533   15.274   41.368   13.261   52.301   12.836 -10.93295 18.45645 
1 1 1    7  -44    1 o   42.891   13.451   26.342   14.716   0.0000   0.0000   26.342   14.716  ?   ?    42.891   13.451 0.000000 13.45132 
1 1 1    7  -44    2 o   38.897   13.122   21.021   13.871   0.0000   0.0000   21.021   13.871  ?   ?    38.897   13.122 0.000000 13.12185 
1 1 1    7  -44    3 o   29.891   10.425   11.046   8.7743 -11.8864   12.456   33.632   12.362   20.516   9.7486   49.934   11.088 -29.41812 14.76395 
1 1 1    7  -44    4 o   27.394   10.463   7.9763   9.1467   14.580   13.594   2.5137   12.364   34.174   12.823   26.242   11.312 7.932209 17.09951 
1 1 1    7  -44    5 o   39.436   11.293   21.238   10.731   30.307   16.833   15.030   13.927   45.218   14.413   34.537   12.975 10.68094 19.39264 
1 1 1    7  -44    6 o   42.114   10.482   23.823   10.080   24.908   15.262   22.983   13.424   41.554   13.760   40.341   12.872 1.213013 18.84176 
1 1 1    7  -44    7 o   40.821   10.146   22.257   9.4531   11.904   15.103   28.924   12.121   32.912   13.183   45.797   11.549 -12.88520 17.52599 
1 1 1    7  -44    8 o   47.910   14.177   34.245   16.665   34.245   16.665   0.0000   0.0000   47.910   14.177  ?   ?  0.000000 14.17675 
1 1 1    7  -44    9 o   54.477   9.4299   38.588   11.350   45.297   18.292   34.387   14.474   55.014   14.355   49.006   12.760 6.008415 19.20629 
1 1 1    7  -44   10 o   72.673   8.0733   66.269   13.223   64.661   20.725   67.373   17.173   66.369   14.059   70.900   10.916 -4.530502 17.79947 
1 1 1    7  -44   11 o   31.021   13.083   8.2046   15.911   8.2046   15.911   0.0000   0.0000   31.021   13.083  ?   ?  0.000000 13.08308 
1 1 1    7  -44   12 o   21.959   9.6498   0.0000   9.3691   0.0000   0.0000   0.0000   9.3691  ?   ?    21.959   9.6498 0.000000 9.649754 
1 1 1    7  -44   13 o   23.846   10.198   2.4995   9.8989   0.0000   0.0000   2.4995   9.8989  ?   ?    23.846   10.198 0.000000 10.19756 
1 1 1    7  -44   14 o   33.268   11.271   15.066   10.234   0.0000   0.0000   15.066   10.234  ?   ?    33.268   11.271 0.000000 11.27100 
1 1 1    7  -44   15 o   39.218   11.835   22.139   11.527   32.907   17.966   14.604   15.028   45.179   14.927   33.627   13.252 11.55236 19.96134 
1 1 1    7  -44   16 o   23.713   10.413   1.0729   10.893   5.6838   16.443  -2.5329   14.541   29.531   12.885   25.038   11.424 4.492455 17.21981 
1 1 1    7  -44   17 o   19.673   9.2184  -6.9864   10.448 -10.0217   15.727  -4.5884   13.979   23.415   11.075   23.783   10.979 -0.3685131 15.59499 
1 1 1    7  -44   18 o   25.892   11.866  -2.4041   15.919  -2.4041   15.919   0.0000   0.0000   25.892   11.866  ?   ?  0.000000 11.86582 
1 1 1    7  -44   19 o   31.684   13.482   10.658   17.147   10.658   17.147   0.0000   0.0000   31.684   13.482  ?   ?  0.000000 13.48155 
1 1 1    7  -44   20 o   29.750   13.084   6.3453   17.260   6.3453   17.260   0.0000   0.0000   29.750   13.084  ?   ?  0.000000 13.08448 
1 1 1    7  -43    0 o   51.993   10.846   35.628   12.509   32.672   15.860   40.493   20.347   48.048   13.720   52.095   15.724 -4.046978 20.86852 
1 1 1    7  -43    1 o   45.728   10.282   27.367   10.516   27.427   13.893   27.285   16.090   44.514   12.882   43.972   14.099 0.5420151 19.09797 
1 1 1    7  -43    2 o   51.560   13.151   36.954   15.591   0.0000   0.0000   36.954   15.591  ?   ?    51.560   13.151 0.000000 13.15089 
1 1 1    7  -43    5 o   20.112   8.7107   0.0462   7.4003  -1.2638   11.527   0.9649   9.6522   23.906   10.595   23.218   10.002 0.6880627 14.57033 
1 1 1    7  -43    6 o   38.588   10.849   19.727   9.9958   19.140   14.803   20.220   13.552   38.119   13.520   38.787   12.969 -0.6675911 18.73488 
1 1 1    7  -43    7 o   34.514   11.517   15.386   10.688   33.493   18.456   6.2503   13.110   47.871   15.071   29.121   12.047 18.74970 19.29433 
1 1 1    7  -43    8 o   21.070   9.0725   0.5812   7.9357   5.6324   14.840  -1.4418   9.3913   29.894   12.623   21.549   9.5565 8.345308 15.83232 
1 1 1    7  -43    9 o   18.631   9.1298 -22.2950   13.201 -22.2950   13.201   0.0000   0.0000   18.631   9.1298  ?   ?  0.000000 9.129773 
1 1 1    7  -43   10 o   26.924   12.038  -1.3230   15.218  -1.3230   15.218   0.0000   0.0000   26.924   12.038  ?   ?  0.000000 12.03815 
1 1 1    7  -43   11 o   62.698   8.7934   49.625   12.292   64.478   19.802   40.312   15.679   68.063   13.167   53.646   12.906 14.41663 18.43763 
1 1 1    7  -43   12 o   29.247   10.702   10.018   9.3605   19.280   16.707   5.7804   11.301   38.019   14.226   27.344   11.236 10.67531 18.12783 
1 1 1    7  -43   13 o   53.357   11.916   39.188   14.207   0.0000   0.0000   39.188   14.207  ?   ?    53.357   11.916 0.000000 11.91648 
1 1 1    7  -43   14 o   38.578   13.000   20.909   13.615   0.0000   0.0000   20.909   13.615  ?   ?    38.578   13.000 0.000000 13.00042 
1 1 1    7  -43   15 o   60.850   10.178   48.961   13.697   34.909   20.164   61.002   18.665   46.820   15.821   65.593   12.873 -18.77251 20.39620 
1 1 1    7  -43   16 o   54.364   15.148   46.297   19.580   46.297   19.580   0.0000   0.0000   54.364   15.148  ?   ?  0.000000 15.14831 
1 1 1    7  -43   17 o   36.022   11.481   18.103   10.682   0.9333   14.736   37.114   15.506   26.805   11.924   49.949   13.304 -23.14369 17.86582 
1 1 1    7  -43   18 o   29.502   11.562   9.9755   11.382   3.7627   17.573   14.466   14.940   29.519   13.083   33.580   13.220 -4.060560 18.59893 
1 1 1    7  -43   19 o   25.337   10.510   5.0915   10.014   13.747   17.013   0.5032   12.387   33.538   13.784   24.657   10.953 8.881142 17.60573 
1 1 1    7  -43   20 o   27.599   12.448   0.9556   16.672   0.9556   16.672   0.0000   0.0000   27.599   12.448  ?   ?  0.000000 12.44832 
1 1 1    7  -43   21 o   44.920   15.421   34.675   19.170   34.675   19.170   0.0000   0.0000   44.920   15.421  ?   ?  0.000000 15.42132 
1 1 1    7  -42    0 o   69.637   8.6770   59.850   13.552   71.147   18.016   45.126   20.568   74.602   10.852   56.186   15.476 18.41614 18.90228 
1 1 1    7  -42    1 o   60.597   9.6872   46.257   13.004   37.992   16.930   58.150   20.308   52.492   13.865   65.164   14.011 -12.67196 19.71169 
1 1 1    7  -42    2 o   21.349   9.2279   0.1176   8.2712  -1.5859   12.563   1.4211   10.989   24.976   11.066   25.001   10.719 -0.2462959E-01 15.40633 
1 1 1    7  -42    3 o   37.514   11.302   18.290   10.518   19.255   15.395   17.445   14.404   38.859   13.787   37.371   13.328 1.487625 19.17637 
1 1 1    7  -42    4 o   35.160   12.179   15.373   11.966   0.0000   0.0000   15.373   11.966  ?   ?    35.160   12.179 0.000000 12.17905 
1 1 1    7  -42    5 o   38.593   12.450   19.519   12.534   0.0000   0.0000   19.519   12.534  ?   ?    38.593   12.450 0.000000 12.45016 
1 1 1    7  -42    6 o   49.450   8.3334   30.398   9.1114   24.036   12.170   38.511   13.744   42.447   11.984   54.141   11.433 -11.69390 16.56295 
1 1 1    7  -42    7 o   57.366   9.0144   41.206   11.464   50.643   18.422   35.241   14.646   60.768   13.568   51.038   12.595 9.729858 18.51275 
1 1 1    7  -42    8 o   30.326   10.263   11.180   8.4860   20.283   13.412   5.1034   10.958   39.136   12.896   27.067   11.087 12.06866 17.00661 
1 1 1    7  -42    9 o   24.932   11.000  -0.8529   12.290  -0.8529   12.290   0.0000   0.0000   24.932   11.000  ?   ?  0.000000 11.00037 
1 1 1    7  -42   10 o   40.994   13.570   22.811   14.845   22.811   14.845   0.0000   0.0000   40.994   13.570  ?   ?  0.000000 13.57012 
1 1 1    7  -42   12 o   66.988   8.0366   55.348   12.095   53.870   18.794   56.392   15.803   62.291   13.548   65.823   10.851 -3.532108 17.35733 
1 1 1    7  -42   13 o   36.196   11.144   17.269   10.152   31.361   15.648   7.0253   13.341   47.099   13.683   29.724   12.210 17.37478 18.33919 
1 1 1    7  -42   14 o   29.978   12.588   6.1104   14.630   0.0000   0.0000   6.1104   14.630  ?   ?    29.978   12.588 0.000000 12.58839 
1 1 1    7  -42   15 o   36.544   13.656   17.026   15.384   0.0000   0.0000   17.026   15.384  ?   ?    36.544   13.656 0.000000 13.65584 
1 1 1    7  -42   16 o   64.328   9.6833   53.258   13.837   58.844   20.517   48.597   18.741   63.700   14.391   57.827   14.235 5.873642 20.24154 
1 1 1    7  -42   17 o   77.428   8.6875   75.570   15.154   92.646   22.332   60.994   20.632   82.470   12.178   64.711   14.291 17.75880 18.77558 
1 1 1    7  -42   18 o   27.009   10.669   7.1086   9.7608  -1.3807   17.198   11.142   11.855   27.965   12.626   31.016   11.896 -3.050360 17.34700 
1 1 1    7  -42   19 o   23.969   10.468   0.9881   10.877  -4.6394   16.429   5.3793   14.513   26.109   11.998   28.876   12.348 -2.766212 17.21719 
1 1 1    7  -42   20 o   45.633   11.807   29.596   12.444   5.1454   18.813   48.615   16.593   30.884   13.619   57.959   12.828 -27.07502 18.70889 
1 1 1    7  -42   21 o   31.982   13.593   9.9047   17.395   9.9047   17.395   0.0000   0.0000   31.982   13.593  ?   ?  0.000000 13.59254 
1 1 1    7  -42   22 o   25.861   11.923  -3.8047   16.412  -3.8047   16.412   0.0000   0.0000   25.861   11.923  ?   ?  0.000000 11.92333 
1 1 1    7  -41    0 o   82.338   11.097   86.022   20.413   86.022   20.413   0.0000   0.0000   82.338   11.097  ?   ?  0.000000 11.09654 
1 1 1    7  -41    1 o   52.706   13.781   37.696   16.836   37.696   16.836   0.0000   0.0000   52.706   13.781  ?   ?  0.000000 13.78075 
1 1 1    7  -41    2 o   52.445   9.4775   34.490   10.975   46.283   16.946   25.968   14.405   59.058   12.880   44.145   13.209 14.91312 18.44968 
1 1 1    7  -41    3 o   49.091   9.5506   30.351   10.361   20.693   16.316   36.878   13.413   40.369   14.205   53.376   11.313 -13.00732 18.15988 
1 1 1    7  -41    4 o   31.015   10.839   11.229   9.4883   10.271   16.964   11.665   11.446   34.347   13.896   32.289   11.831 2.057480 18.24990 
1 1 1    7  -41    5 o   13.246   6.6350 -23.2844   8.5753   0.0000   0.0000 -23.2844   8.5753  ?   ?    13.246   6.6350 0.000000 6.634975 
1 1 1    7  -41    6 f   28.826   11.065   8.0516   10.263   0.0000   0.0000   8.0516   10.263  ?   ?    28.826   11.065 0.000000 11.06510 
1 1 1    7  -41    7 o   69.484   7.1970   58.121   11.298   40.802   15.842   76.049   16.118   55.326   12.752   78.505   9.1257 -23.17846 15.68084 
1 1 1    7  -41    8 o   61.737   8.1316   46.641   11.229   32.147   17.682   56.438   14.536   48.211   14.681   67.146   9.7266 -18.93509 17.61075 
1 1 1    7  -41    9 o   66.575   7.8931   53.999   11.812   42.448   18.508   61.937   15.344   55.310   14.443   70.307   9.7847 -14.99692 17.44525 
1 1 1    7  -41   10 o   55.128   11.559   39.790   14.141   0.0000   0.0000   39.790   14.141  ?   ?    55.128   11.559 0.000000 11.55898 
1 1 1    7  -41   11 o   32.665   11.726   12.569   11.168   0.0000   0.0000   12.569   11.168  ?   ?    32.665   11.726 0.000000 11.72598 
1 1 1    7  -41   12 o   18.518   8.9510 -16.2577   11.547 -16.2577   11.547   0.0000   0.0000   18.518   8.9510  ?   ?  0.000000 8.951042 
1 1 1    7  -41   13 o   49.536   10.261   31.696   11.269   43.594   16.134   20.364   15.746   56.781   12.712   39.467   13.949 17.31415 18.87270 
1 1 1    7  -41   14 o   49.548   10.498   31.956   11.553   46.153   16.211   17.306   16.468   58.515   12.467   37.527   14.107 20.98804 18.82619 
1 1 1    7  -41   15 o   82.784   7.8345   83.862   14.691   72.024   20.519   96.314   21.045   73.109   12.703   86.373   10.868 -13.26460 16.71819 
1 1 1    7  -41   16 o   52.540   14.024   39.295   17.207   0.0000   0.0000   39.295   17.207  ?   ?    52.540   14.024 0.000000 14.02444 
1 1 1    7  -41   17 o   63.238   13.567   55.954   19.078   0.0000   0.0000   55.954   19.078  ?   ?    63.238   13.567 0.000000 13.56657 
1 1 1    7  -41   18 f   37.584   11.812   19.016   11.342   16.670   16.377   21.179   15.724   36.595   13.995   39.367   13.937 -2.771908 19.75122 
1 1 1    7  -41   19 o  111.159   7.5151  151.232   19.038  162.132   27.254  140.845   26.605  111.479   10.800  103.109   11.448 8.370033 15.73841 
1 1 1    7  -41   20 o   70.275   8.8624   62.584   13.961   82.907   21.707   48.248   18.231   77.497   12.655   57.621   13.952 19.87576 18.83633 
1 1 1    7  -41   21 o   43.657   12.148   26.868   12.602   49.433   18.868   8.6952   16.932   57.633   14.339   31.955   13.488 25.67737 19.68581 
1 1 1    7  -41   22 o   40.051   15.000   23.766   18.582   23.766   18.582   0.0000   0.0000   40.051   15.000  ?   ?  0.000000 14.99966 
1 1 1    7  -41   23 o   55.728   15.349   49.829   20.232   49.829   20.232   0.0000   0.0000   55.728   15.349  ?   ?  0.000000 15.34948 
1 1 1    7  -41   24 o   31.446   12.800   11.382   14.495   11.382   14.495   0.0000   0.0000   31.446   12.800  ?   ?  0.000000 12.79974 
1 1 1    7  -40    0 o   39.154   12.258   19.492   12.227   17.157   16.757   22.152   17.881   38.610   14.286   42.100   14.866 -3.489876 20.61771 
1 1 1    7  -40    1 o   60.470   14.204   48.874   19.353   48.874   19.353   0.0000   0.0000   60.470   14.204  ?   ?  0.000000 14.20384 
1 1 1    7  -40    2 o   48.777   14.849   31.898   18.091   31.898   18.091   0.0000   0.0000   48.777   14.849  ?   ?  0.000000 14.84930 
1 1 1    7  -40    3 o   60.787   8.2870   44.900   11.248   50.553   17.788   41.134   14.518   62.301   12.880   56.699   11.562 5.602463 17.30856 
1 1 1    7  -40    4 f  111.285   6.6184  146.395   16.808  134.665   22.981  159.888   24.648  104.941   9.6610  114.543   9.4711 -9.602173 13.52912 
1 1 1    7  -40    5 o   61.296   7.4767   45.189   10.289   36.592   13.881   55.670   15.327   53.341   11.677   66.816   10.340 -13.47461 15.59692 
1 1 1    7  -40    7 o   50.748   11.682   33.241   13.309   0.0000   0.0000   33.241   13.309  ?   ?    50.748   11.682 0.000000 11.68180 
1 1 1    7  -40    8 o   47.891   8.6049   28.298   9.0999   24.528   12.917   32.012   12.821   43.404   12.378   49.843   11.461 -6.439289 16.86904 
1 1 1    7  -40    9 o   49.249   11.698   31.436   13.010   0.0000   0.0000   31.436   13.010  ?   ?    49.249   11.698 0.000000 11.69824 
1 1 1    7  -40   10 o   44.938   9.4718   25.383   9.4494   12.716   14.998   33.721   12.168   34.930   13.384   51.447   10.668 -16.51670 17.11579 
1 1 1    7  -40   11 o   28.949   10.203   9.4626   8.4203   15.737   13.692   5.6459   10.679   36.348   12.991   27.521   11.064 8.826227 17.06362 
1 1 1    7  -40   12 o   73.716   7.6765   65.603   12.783   54.763   18.708   75.095   17.507   64.284   13.139   77.576   10.082 -13.29134 16.56160 
1 1 1    7  -40   13 o  108.337   10.284  146.401   25.235  146.401   25.235   0.0000   0.0000  108.337   10.284  ?   ?  0.000000 10.28376 
1 1 1    7  -40   14 o   58.678   13.347   46.407   17.547   46.407   17.547   0.0000   0.0000   58.678   13.347  ?   ?  0.000000 13.34659 
1 1 1    7  -40   15 o   19.221   8.9003  -6.4478   9.2907  -3.0072   12.837 -10.2322   13.463   24.619   11.028   22.476   10.510 2.143002 15.23431 
1 1 1    7  -40   16 o   85.612   7.7370   89.011   15.021   84.080   20.951   94.226   21.547   80.419   11.708   85.555   11.259 -5.135986 16.24331 
1 1 1    7  -40   17 o   37.941   11.567   18.948   10.972   6.1212   15.279   32.606   15.766   30.726   12.881   48.437   13.629 -17.71036 18.75263 
1 1 1    7  -40   18 o   91.325   11.238  108.235   23.033   0.0000   0.0000  108.235   23.033  ?   ?    91.325   11.238 0.000000 11.23843 
1 1 1    7  -40   19 o   48.291   10.758   30.777   11.605   23.138   16.309   38.611   16.516   41.010   14.218   52.340   13.632 -11.32999 19.69720 
1 1 1    7  -40   20 o   28.551   11.066   8.2956   10.336   19.751   14.447  -3.7184   14.795   38.321   13.376   25.684   11.641 12.63765 17.73229 
1 1 1    7  -40   21 o   92.964   7.7932  106.331   16.456  119.104   23.286   93.587   23.259   95.527   10.824   82.832   12.649 12.69521 16.64778 
1 1 1    7  -40   22 o   33.705   11.992   14.558   11.654   21.921   17.044   8.0927   15.971   39.671   14.452   31.482   13.182 8.188736 19.56092 
1 1 1    7  -40   23 o   25.208   10.116   5.4484   8.9126   13.364   14.821   0.9641   11.155   33.653   13.192   24.347   10.618 9.306107 16.93404 
1 1 1    7  -40   24 o   32.584   13.747   9.7656   17.578   9.7656   17.578   0.0000   0.0000   32.584   13.747  ?   ?  0.000000 13.74733 
1 1 1    7  -40   25 o   58.067   15.325   53.503   20.694   53.503   20.694   0.0000   0.0000   58.067   15.325  ?   ?  0.000000 15.32475 
1 1 1    7  -39    0 o   23.440   9.3650   3.7035   7.6026   4.6147   15.329   3.4063   8.7552   30.983   12.939   24.431   9.9465 6.551750 16.32058 
1 1 1    7  -39    1 o   51.566   9.5110   32.815   10.829   30.978   17.926   33.870   13.589   48.667   14.774   51.583   11.754 -2.915215 18.87963 
1 1 1    7  -39    2 o   92.784   10.861  105.929   22.665  105.929   22.665   0.0000   0.0000   92.784   10.861  ?   ?  0.000000 10.86104 
1 1 1    7  -39    3 o   22.170   9.5886  -0.3704   8.9418  -0.3704   8.9418   0.0000   0.0000   22.170   9.5886  ?   ?  0.000000 9.588599 
1 1 1    7  -39    4 o   73.602   6.8998   64.151   11.506   62.419   15.647   66.192   16.979   71.455   9.8107   73.350   10.388 -1.895439 14.28826 
1 1 1    7  -39    5 o   31.279   11.468   10.214   10.757   10.214   10.757   0.0000   0.0000   31.279   11.468  ?   ?  0.000000 11.46789 
1 1 1    7  -39    6 o   29.307   9.6765   10.009   7.5498   6.8896   10.888   12.899   10.478   28.877   11.310   33.346   11.403 -4.468479 16.06065 
1 1 1    7  -39    7 o   69.962   10.444   60.427   16.238   0.0000   0.0000   60.427   16.238  ?   ?    69.962   10.444 0.000000 10.44379 
1 1 1    7  -39    8 o   52.063   11.505   34.420   13.365   0.0000   0.0000   34.420   13.365  ?   ?    52.063   11.505 0.000000 11.50491 
1 1 1    7  -39    9 f   63.167   7.2282   47.616   10.279   43.492   14.294   52.031   14.791   58.866   10.996   64.835   10.295 -5.969212 15.06362 
1 1 1    7  -39   10 o   23.265   9.0670   4.3201   6.9688  -4.0058   9.5512   13.798   10.191   20.902   9.4253   33.945   11.243 -13.04315 14.67150 
1 1 1    7  -39   11 o   34.124   10.573   14.331   9.1223   6.0692   16.340   18.072   10.995   32.335   13.420   37.947   11.581 -5.612034 17.72614 
1 1 1    7  -39   12 o   34.020   11.284   13.938   10.262   1.6343   14.191   27.427   14.859   28.415   12.182   45.821   13.340 -17.40585 18.06542 
1 1 1    7  -39   13 o   43.705   11.117   24.454   11.162   27.224   15.759   21.664   15.813   45.525   13.859   41.441   14.010 4.084755 19.70683 
1 1 1    7  -39   14 o   54.255   13.568   39.141   16.831   39.141   16.831   0.0000   0.0000   54.255   13.568  ?   ?  0.000000 13.56845 
1 1 1    7  -39   15 o   65.326   12.912   55.896   18.651   55.896   18.651   0.0000   0.0000   65.326   12.912  ?   ?  0.000000 12.91233 
1 1 1    7  -39   16 o   42.785   11.361   23.770   11.329   30.963   15.779   16.118   16.275   47.963   13.681   37.490   14.038 10.47338 19.60231 
1 1 1    7  -39   17 o   52.323   13.775   37.240   16.747   37.240   16.747   0.0000   0.0000   52.323   13.775  ?   ?  0.000000 13.77520 
1 1 1    7  -39   18 o   36.607   10.972   17.250   9.9323   19.006   15.120   15.917   13.173   38.746   13.672   36.028   12.756 2.717785 18.69858 
1 1 1    7  -39   19 o   44.521   14.396   27.276   16.752   0.0000   0.0000   27.276   16.752  ?   ?    44.521   14.396 0.000000 14.39640 
1 1 1    7  -39   20 o   61.337   9.4678   47.487   12.885   59.819   17.806   33.931   18.668   67.259   11.988   48.645   15.134 18.61401 19.30690 
1 1 1    7  -39   21 o   24.334   10.336   2.1531   10.048   8.8773   14.206  -4.5798   14.215   31.399   12.711   25.001   11.363 6.397509 17.05012 
1 1 1    7  -39   22 o   31.790   9.9015   12.934   7.9883   16.573   12.895   10.668   10.176   35.821   12.627   30.343   11.149 5.478319 16.84429 
1 1 1    7  -39   23 o   55.736   9.1304   39.597   11.262   32.549   17.948   44.174   14.465   46.945   14.873   57.421   11.391 -10.47556 18.73369 
1 1 1    7  -39   24 o   24.131   10.118   3.1133   9.4288   21.892   16.993  -5.2397   11.333   39.670   14.434   21.748   9.9836 17.92187 17.55014 
1 1 1    7  -39   25 o   35.536   11.620   17.036   10.897   17.036   10.897   0.0000   0.0000   35.536   11.620  ?   ?  0.000000 11.61992 
1 1 1    7  -39   26 o   26.699   11.145   5.1133   11.365   5.1133   11.365   0.0000   0.0000   26.699   11.145  ?   ?  0.000000 11.14520 
1 1 1    7  -38    0 o   40.678   9.5327   20.480   8.7334  -1.0332   16.359   29.055   10.328   29.419   12.844   48.585   9.6136 -19.16623 16.04322 
1 1 1    7  -38    1 o   36.876   9.0787   16.770   7.6227   17.130   10.072   16.288   11.662   37.285   11.019   36.874   12.018 0.4103012 16.30479 
1 1 1    7  -38    2 o   17.656   7.8234  -1.8807   6.2812 -12.0588   8.7524   8.9278   9.0195   16.612   7.9690   29.253   10.533 -12.64093 13.20809 
1 1 1    7  -38    3 o   54.250   7.5042   35.156   9.0830   31.279   12.599   39.351   13.106   49.983   11.266   56.466   10.512 -6.482594 15.40858 
1 1 1    7  -38    4 o   39.219   11.999   18.941   11.793   18.941   11.793   0.0000   0.0000   39.219   11.999  ?   ?  0.000000 11.99851 
1 1 1    7  -38    5 o   63.275   7.5316   47.627   10.711   43.891   14.212   52.541   16.297   59.600   10.799   65.126   11.326 -5.526512 15.64957 
1 1 1    7  -38    6 o   79.401   6.9681   74.324   12.555   65.325   16.864   85.512   18.804   73.185   10.340   84.065   9.9503 -10.88011 14.34980 
1 1 1    7  -38    7 o   65.485   10.627   52.712   15.407   0.0000   0.0000   52.712   15.407  ?   ?    65.485   10.627 0.000000 10.62663 
1 1 1    7  -38    8 o   66.718   7.2658   52.801   10.933   41.246   15.689   63.711   15.245   57.104   12.345   72.605   9.3784 -15.50063 15.50323 
1 1 1    7  -38    9 o   39.124   12.007   18.915   11.798   0.0000   0.0000   18.915   11.798  ?   ?    39.124   12.007 0.000000 12.00737 
1 1 1    7  -38   10 o  116.601   6.5180  159.419   17.353  179.102   24.358  139.131   24.729  122.546   8.7275  107.175   10.187 15.37146 13.41467 
1 1 1    7  -38   11 o   85.034   6.8377   85.263   13.217   67.022   18.170  105.758   19.260   73.626   11.111   93.821   9.0679 -20.19505 14.34163 
1 1 1    7  -38   12 o   81.719   7.7284   79.468   14.306   70.093   20.097   89.099   20.369   74.736   12.147   85.228   10.658 -10.49177 16.15959 
1 1 1    7  -38   13 o   84.829   7.6972   85.662   14.806   86.477   20.731   84.813   21.152   83.632   11.086   82.601   11.480 1.030746 15.95915 
1 1 1    7  -38   14 o   98.120   7.3230  114.161   16.353  119.407   22.968  108.769   23.289   98.802   10.291   93.821   11.039 4.981026 15.09197 
1 1 1    7  -38   15 o   16.825   8.0922 -12.8430   9.1596 -10.6607   12.872 -15.0815   13.037   22.047   10.299   20.807   9.9112 1.240377 14.29316 
1 1 1    7  -38   16 o   30.566   12.564   5.8123   14.137   5.8123   14.137   0.0000   0.0000   30.566   12.564  ?   ?  0.000000 12.56412 
1 1 1    7  -38   17 o   73.499   8.3380   65.357   13.801   44.426   19.416   86.732   19.621   57.393   14.695   83.617   10.464 -26.22351 18.04011 
1 1 1    7  -38   18 o   58.371   9.6774   42.394   12.496   41.037   17.347   43.857   18.016   55.427   13.725   57.253   13.874 -1.826561 19.51586 
1 1 1    7  -38   19 o   78.491   8.1833   74.700   14.509   55.943   20.380   93.974   20.659   64.393   14.189   86.599   10.629 -22.20536 17.72905 
1 1 1    7  -38   20 o   25.454   11.491  -4.4045   14.242   0.0000   0.0000  -4.4045   14.242  ?   ?    25.454   11.491 0.000000 11.49084 
1 1 1    7  -38   21 o   21.278   9.5590  -3.1226   9.7201   0.0000   0.0000  -3.1226   9.7201  ?   ?    21.278   9.5590 0.000000 9.559040 
1 1 1    7  -38   22 o   56.050   8.9478   39.313   11.111   42.605   17.446   37.067   14.411   55.478   13.780   52.624   12.186 2.854500 18.39536 
1 1 1    7  -38   23 o   34.990   10.472   15.886   9.0524  -5.3210   15.032   27.952   11.339   25.470   11.619   46.009   10.916 -20.53905 15.94202 
1 1 1    7  -38   24 o   70.609   7.1127   60.634   11.357   52.376   15.699   69.700   16.448   62.957   11.292   73.821   9.9743 -10.86461 15.06671 
1 1 1    7  -38   25 o   19.218   8.4554  -0.8570   7.2140   2.7119   10.760  -3.7710   9.7228   25.146   10.689   20.701   9.4045 4.444376 14.23707 
1 1 1    7  -38   26 o   61.603   10.732   50.185   14.606   50.185   14.606   0.0000   0.0000   61.603   10.732  ?   ?  0.000000 10.73249 
1 1 1    7  -38   27 o   60.909   11.751   50.688   15.813   50.688   15.813   0.0000   0.0000   60.909   11.751  ?   ?  0.000000 11.75068 
1 1 1    7  -38   28 o   26.814   10.655   6.9822   9.7896   6.9822   9.7896   0.0000   0.0000   26.814   10.655  ?   ?  0.000000 10.65526 
1 1 1    7  -37    0 o   42.698   8.5450   22.169   8.0719   21.089   10.682   23.605   12.324   41.253   11.067   43.530   11.976 -2.277260 16.30641 
1 1 1    7  -37    1 o   83.409   6.7579   81.560   12.811   75.132   17.327   89.311   19.028   79.077   9.7656   86.297   9.7911 -7.220146 13.82863 
1 1 1    7  -37    2 o   76.100   7.0050   68.075   12.084   63.477   16.665   73.173   17.547   72.416   10.331   77.941   10.055 -5.524933 14.41623 
1 1 1    7  -37    3 o   52.489   10.739   33.936   12.487   33.936   12.487   0.0000   0.0000   52.489   10.739  ?   ?  0.000000 10.73934 
1 1 1    7  -37    4 o   46.228   8.1367   25.747   8.3082   21.275   11.550   30.542   11.960   41.489   11.662   49.730   10.800 -8.240913 15.89470 
1 1 1    7  -37    6 o   39.968   11.552   19.638   11.179   19.638   11.179   0.0000   0.0000   39.968   11.552  ?   ?  0.000000 11.55224 
1 1 1    7  -37    7 o   24.226   9.4709   4.3903   7.6227  -1.8402   9.7886   13.990   12.150   22.538   9.8849   35.398   12.272 -12.85979 15.75798 
1 1 1    7  -37    8 o   40.846   9.4976   20.496   8.7244   14.896   12.662   25.557   12.038   36.326   12.531   45.290   11.558 -8.963867 17.04708 
1 1 1    7  -37    9 o   58.146   7.5806   40.195   9.8644   38.421   13.836   42.027   14.067   55.727   11.219   58.453   10.899 -2.725292 15.64149 
1 1 1    7  -37   10 o   47.103   11.870   27.781   12.810   0.0000   0.0000   27.781   12.810  ?   ?    47.103   11.870 0.000000 11.86957 
1 1 1    7  -37   11 o   65.234   12.907   53.462   18.618   0.0000   0.0000   53.462   18.618  ?   ?    65.234   12.907 0.000000 12.90673 
1 1 1    7  -37   12 o  137.939   6.7753  222.678   21.359  212.479   29.217  234.386   31.304  133.351   9.6221  139.971   9.8179 -6.620377 13.74688 
1 1 1    7  -37   13 o  106.444   7.2023  133.304   17.471  126.230   24.600  140.505   24.818  102.019   10.676  107.960   10.147 -5.941643 14.72895 
1 1 1    7  -37   14 o   31.114   12.758   5.5620   14.531   5.5620   14.531   0.0000   0.0000   31.114   12.758  ?   ?  0.000000 12.75787 
1 1 1    7  -37   15 o   57.807   9.7599   40.962   12.474   36.920   17.495   45.142   17.790   53.334   14.098   59.275   13.407 -5.940582 19.45486 
1 1 1    7  -37   16 o   55.461   9.9433   37.950   12.178   48.229   17.272   27.788   17.172   61.513   12.670   46.535   14.521 14.97803 19.27156 
1 1 1    7  -37   17 o   29.663   11.849   6.5482   12.168   6.5482   12.168   0.0000   0.0000   29.663   11.849  ?   ?  0.000000 11.84906 
1 1 1    7  -37   18 o   81.155   11.432   82.229   20.680   82.229   20.680   0.0000   0.0000   81.155   11.432  ?   ?  0.000000 11.43204 
1 1 1    7  -37   19 o   44.036   11.412   24.828   11.613   26.780   16.399   22.864   16.448   45.318   14.198   42.515   14.289 2.802517 20.14315 
1 1 1    7  -37   20 o   88.066   7.2374   92.434   14.483  111.120   21.783   77.628   19.389   94.930   10.168   78.689   11.053 16.24094 15.01797 
1 1 1    7  -37   21 o   46.467   12.205   28.252   13.166   0.0000   0.0000   28.252   13.166  ?   ?    46.467   12.205 0.000000 12.20469 
1 1 1    7  -37   22 o   19.623   8.7377  -2.2030   7.9321   0.0000   0.0000  -2.2030   7.9321  ?   ?    19.623   8.7377 0.000000 8.737676 
1 1 1    7  -37   23 o   18.895   8.3967  -1.8792   7.2876   19.574   11.063 -18.3235   9.6860   38.767   11.571   15.787   7.7531 22.98035 13.92822 
1 1 1    7  -37   24 f   51.824   8.5908   33.470   9.8488   24.159   14.371   41.716   13.524   42.278   13.297   56.793   10.782 -14.51472 17.11922 
1 1 1    7  -37   25 o   36.449   8.9575   16.992   7.4305   14.196   11.014   19.328   10.067   33.713   11.684   38.299   10.929 -4.586193 15.99867 
1 1 1    7  -37   26 o   23.284   10.282  -0.8962   10.761  -0.8962   10.761   0.0000   0.0000   23.284   10.282  ?   ?  0.000000 10.28227 
1 1 1    7  -37   27 o   18.058   7.9646  -1.0216   6.4379  -2.2621   8.7069   0.4746   9.5622   20.257   9.0778   22.708   9.8679 -2.450741 13.40831 
1 1 1    7  -37   28 o   36.026   12.541   17.371   12.695   17.371   12.695   0.0000   0.0000   36.026   12.541  ?   ?  0.000000 12.54069 
1 1 1    7  -37   29 o   49.327   12.671   34.648   14.404   34.648   14.404   0.0000   0.0000   49.327   12.671  ?   ?  0.000000 12.67137 
1 1 1    7  -36    0 o  122.765   9.6742  178.555   27.006   0.0000   0.0000  178.555   27.006  ?   ?   122.765   9.6742 0.000000 9.674158 
1 1 1    7  -36    1 o  185.417   7.1313  400.470   30.256  389.243   41.913  412.687   43.720  181.332   10.123  186.649   10.257 -5.317413 14.41110 
1 1 1    7  -36    2 o  114.286   9.1011  154.161   23.648  154.161   23.648   0.0000   0.0000  114.286   9.1011  ?   ?  0.000000 9.101088 
1 1 1    7  -36    3 o   87.077   6.7135   88.521   13.298   79.556   18.735   97.625   18.879   81.526   10.250   90.777   9.1988 -9.250313 13.77275 
1 1 1    7  -36    4 o   35.248   12.093   13.788   11.787   0.0000   0.0000   13.788   11.787  ?   ?    35.248   12.093 0.000000 12.09269 
1 1 1    7  -36    5 o  100.712   6.8300  118.297   15.676  124.716   21.611  111.170   22.771  102.692   9.2802   96.504   10.460 6.187637 13.98339 
1 1 1    7  -36    6 o  101.003   9.2668  120.677   21.218  120.677   21.218   0.0000   0.0000  101.003   9.2668  ?   ?  0.000000 9.266832 
1 1 1    7  -36    7 o   51.735   11.437   32.970   13.203   32.970   13.203   0.0000   0.0000   51.735   11.437  ?   ?  0.000000 11.43657 
1 1 1    7  -36    8 o   69.202   7.4507   56.380   11.634   51.515   15.583   62.505   17.486   65.171   10.809   71.879   10.958 -6.708054 15.39194 
1 1 1    7  -36    9 f  120.261   6.6289  168.416   18.205  174.025   25.100  162.192   26.443  121.431   9.0824  116.865   9.9653 4.565987 13.48322 
1 1 1    7  -36   10 o  152.275   6.7286  269.950   23.430  257.414   32.681  283.209   33.610  147.458   9.7219  154.798   9.5173 -7.340012 13.60496 
1 1 1    7  -36   11 f  104.737   10.561  131.332   25.011   0.0000   0.0000  131.332   25.011  ?   ?   104.737   10.561 0.000000 10.56063 
1 1 1    7  -36   12 f   51.989   14.259   34.146   17.501   0.0000   0.0000   34.146   17.501  ?   ?    51.989   14.259 0.000000 14.25852 
1 1 1    7  -36   13 o  143.152   6.8848  239.248   22.527  178.635   30.733  309.633   33.118  121.825   11.127  161.906   8.9577 -40.08127 14.28480 
1 1 1    7  -36   14 o  135.548   6.7871  214.615   21.023  201.158   28.712  230.168   30.867  129.953   9.7078  139.031   9.7465 -9.077682 13.75629 
1 1 1    7  -36   15 o   50.969   10.860   32.180   12.301   31.399   17.288   32.980   17.506   49.718   14.364   50.875   14.377 -1.156979 20.32299 
1 1 1    7  -36   16 o   52.096   10.671   33.587   12.315   37.679   17.302   29.385   17.532   54.265   13.860   48.159   14.609 6.106461 20.13792 
1 1 1    7  -36   17 o   81.920   7.9131   79.658   14.676   88.564   20.737   70.721   20.773   85.189   10.865   75.272   12.475 9.917473 16.54323 
1 1 1    7  -36   18 o   80.160   10.560   78.537   18.934   78.537   18.934   0.0000   0.0000   80.160   10.560  ?   ?  0.000000 10.56041 
1 1 1    7  -36   19 o   43.059   14.475   22.899   16.880   22.899   16.880   0.0000   0.0000   43.059   14.475  ?   ?  0.000000 14.47519 
1 1 1    7  -36   20 o  104.588   6.9861  129.175   16.654  149.083   24.785  112.787   22.487  110.834   9.8573   96.008   10.382 14.82603 14.31617 
1 1 1    7  -36   21 o  100.380   6.9923  119.275   15.990  130.089   23.927  110.547   21.494  103.030   10.267   95.061   10.014 7.968269 14.34144 
1 1 1    7  -36   22 o   98.394   6.6865  114.549   14.993  136.890   21.568   93.661   20.855  106.345   8.9295   86.828   10.704 19.51691 13.93941 
1 1 1    7  -36   23 o   66.989   10.473   56.241   15.557   0.0000   0.0000   56.241   15.557  ?   ?    66.989   10.473 0.000000 10.47293 
1 1 1    7  -36   24 o   29.695   10.044   10.414   8.1272   14.225   12.374   7.5234   10.778   34.702   12.356   28.867   11.269 5.834576 16.72264 
1 1 1    7  -36   25 o   23.725   10.463  -1.3065   11.108  -1.3065   11.108   0.0000   0.0000   23.725   10.463  ?   ?  0.000000 10.46327 
1 1 1    7  -36   26 o   22.660   8.9516   4.0784   6.8713   13.638   9.4091  -6.8463   10.058   32.973   10.798   19.949   9.2455 13.02463 14.21554 
1 1 1    7  -36   27 o   19.330   8.1104   1.3113   6.0647 -16.8919   10.781   9.7378   7.3353   17.395   8.4642   28.372   9.5423 -10.97710 12.75531 
1 1 1    7  -36   28 f   38.628   12.843   20.215   13.294   20.215   13.294   0.0000   0.0000   38.628   12.843  ?   ?  0.000000 12.84338 
1 1 1    7  -36   29 o   28.508   11.510   7.2616   11.612   7.2616   11.612   0.0000   0.0000   28.508   11.510  ?   ?  0.000000 11.50990 
1 1 1    7  -36   30 o   30.763   11.260   11.471   10.364   11.471   10.364   0.0000   0.0000   30.763   11.260  ?   ?  0.000000 11.25989 
1 1 1    7  -35    0 o  114.207   9.7935  153.887   25.393   0.0000   0.0000  153.887   25.393  ?   ?   114.207   9.7935 0.000000 9.793466 
1 1 1    7  -35    2 o  192.855   7.1133  431.669   31.395  419.986   43.762  444.058   45.065  189.022   10.136  194.372   10.149 -5.349579 14.34362 
1 1 1    7  -35    3 o  187.895   10.198  414.981   43.761   0.0000   0.0000  414.981   43.761  ?   ?   187.895   10.198 0.000000 10.19778 
1 1 1    7  -35    4 o  219.243   7.4646  558.222   37.463  524.102   52.303  594.169   53.684  210.904   10.854  224.815   10.445 -13.91093 15.06385 
1 1 1    7  -35    5 f   61.007   7.8038   43.892   10.664   52.939   14.158   32.029   16.213   66.678   9.5334   50.957   13.619 15.72098 16.62396 
1 1 1    7  -35    6 f   74.965   7.2475   65.732   12.300   52.969   16.525   81.588   18.419   66.224   11.289   82.950   9.8799 -16.72601 15.00205 
1 1 1    7  -35    7 o   67.561   10.432   54.715   15.638   54.715   15.638   0.0000   0.0000   67.561   10.432  ?   ?  0.000000 10.43240 
1 1 1    7  -35    8 o   44.002   12.017   23.651   12.461   23.651   12.461   0.0000   0.0000   44.002   12.017  ?   ?  0.000000 12.01663 
1 1 1    7  -35    9 o  161.350   6.8001  302.066   25.096  270.236   34.952  335.940   36.057  151.472   10.124  169.285   9.3272 -17.81314 13.76542 
1 1 1    7  -35   10 o  140.038   6.5735  227.546   21.044  210.247   29.646  245.115   29.877  133.621   9.7451  144.580   9.0598 -10.95885 13.30590 
1 1 1    7  -35   11 o   85.378   7.3229   85.239   14.194   65.194   18.762  112.066   21.706   73.442   11.523   97.267   9.8709 -23.82494 15.17271 
1 1 1    7  -35   12 o   61.634   8.3625   45.078   11.511   54.483   14.838   30.863   18.242   67.450   9.8899   50.007   14.842 17.44234 17.83495 
1 1 1    7  -35   13 o  104.688   9.7968  129.875   23.239   0.0000   0.0000  129.875   23.239  ?   ?   104.688   9.7968 0.000000 9.796809 
1 1 1    7  -35   14 o   75.893   7.6265   67.743   13.089   78.515   17.167   52.787   20.229   81.260   9.3881   64.973   13.995 16.28690 16.85208 
1 1 1    7  -35   15 o  145.488   6.6784  246.385   22.215  227.090   31.073  266.556   31.771  138.417   9.8570  150.295   9.2662 -11.87767 13.52864 
1 1 1    7  -35   16 o   52.991   10.881   34.529   12.775   28.316   17.950   40.905   18.185   47.823   14.834   56.883   14.033 -9.060516 20.42035 
1 1 1    7  -35   17 o   58.119   10.235   41.181   13.138   46.273   18.455   35.948   18.709   60.533   13.628   53.134   14.808 7.398083 20.12516 
1 1 1    7  -35   18 o  114.940   6.5472  154.342   17.180  153.401   25.070  155.176   23.590  113.307   9.7462  114.269   9.0801 -0.9617386 13.32050 
1 1 1    7  -35   19 o  166.091   6.9874  322.973   26.545  344.536   38.458  303.352   36.686  169.770   9.9249  159.146   10.108 10.62366 14.16582 
1 1 1    7  -35   20 o  126.059   10.216  191.488   29.270  191.488   29.270   0.0000   0.0000  126.059   10.216  ?   ?  0.000000 10.21620 
1 1 1    7  -35   21 o   49.242   9.0231   29.672   9.8104   36.404   14.468   23.943   13.347   53.585   12.069   43.494   12.638 10.09113 17.47524 
1 1 1    7  -35   22 o   82.963   6.7200   81.238   12.671   86.364   18.950   77.093   17.041   84.129   10.023   79.668   9.5191 4.461411 13.82265 
1 1 1    7  -35   23 o   66.496   7.1855   52.709   10.780   62.805   16.438   45.091   14.279   71.286   10.362   60.034   10.771 11.25240 14.94598 
1 1 1    7  -35   25 o   56.462   11.333   40.817   14.158   0.0000   0.0000   40.817   14.158  ?   ?    56.462   11.333 0.000000 11.33269 
1 1 1    7  -35   26 o   75.644   7.1398   68.604   12.235   86.401   17.788   52.628   16.854   83.667   9.4389   63.680   11.985 19.98695 15.25569 
1 1 1    7  -35   27 o   47.264   9.0702   28.092   9.4702   29.689   14.003   26.746   12.856   46.988   12.700   44.811   12.193 2.176067 17.60538 
1 1 1    7  -35   28 o   52.957   8.4647   34.908   9.9303   35.305   14.589   34.565   13.555   51.062   12.553   50.918   11.838 0.1438332 17.25438 
1 1 1    7  -35   29 o   18.100   7.9468  -0.8492   6.3413  -7.5845   8.6365   7.0297   9.3409   17.777   8.3462   27.035   10.508 -9.258892 13.41961 
1 1 1    7  -35   30 o   55.257   11.018   40.583   13.466   40.583   13.466   0.0000   0.0000   55.257   11.018  ?   ?  0.000000 11.01752 
1 1 1    7  -35   31 o   60.353   10.798   48.343   14.391   48.343   14.391   0.0000   0.0000   60.353   10.798  ?   ?  0.000000 10.79805 
1 1 1    7  -34    0 o   24.574   9.0661   5.5616   6.7405 -14.3257   9.9555   22.395   9.1591   17.662   8.4796   43.029   9.5360 -25.36769 12.76082 
1 1 1    7  -34    1 o  158.949   9.8413  295.600   35.684   0.0000   0.0000  295.600   35.684  ?   ?   158.949   9.8413 0.000000 9.841287 
1 1 1    7  -34    2 o  101.103   9.4609  119.959   21.673   0.0000   0.0000  119.959   21.673  ?   ?   101.103   9.4609 0.000000 9.460912 
1 1 1    7  -34    3 o  181.615   10.033  385.660   41.607   0.0000   0.0000  385.660   41.607  ?   ?   181.615   10.033 0.000000 10.03255 
1 1 1    7  -34    4 o  100.935   6.7074  118.171   15.432  109.686   20.994  128.145   22.761   96.619   9.6056  104.502   9.6085 -7.883018 13.58642 
1 1 1    7  -34    5 o   34.473   10.609   13.896   9.2029   9.2188   12.494   19.443   13.606   32.505   12.273   40.851   12.950 -8.346035 17.84179 
1 1 1    7  -34    6 o  151.859   6.7352  266.882   23.389  231.395   32.363  305.680   33.840  140.523   10.114  161.908   9.1545 -21.38579 13.64179 
1 1 1    7  -34    7 o  108.720   6.7395  137.053   16.715  137.779   23.338  136.288   23.951  108.407   9.4863  107.733   9.8050 0.6741104 13.64283 
1 1 1    7  -34    8 f  104.144   6.6890  125.793   15.885  118.029   21.759  134.653   23.244  100.239   9.5858  107.127   9.5653 -6.888603 13.54186 
1 1 1    7  -34    9 o  157.699   9.4971  290.644   34.175  290.644   34.175   0.0000   0.0000  157.699   9.4971  ?   ?  0.000000 9.497094 
1 1 1    7  -34   10 o  217.342   10.503  553.645   52.178  553.645   52.178   0.0000   0.0000  217.342   10.503  ?   ?  0.000000 10.50350 
1 1 1    7  -34   11 o  122.479   6.4638  173.786   18.084  157.307   25.696  189.960   25.456  115.709   9.7787  127.517   8.7614 -11.80814 13.12958 
1 1 1    7  -34   12 o   85.749   7.2598   85.752   14.137   87.050   18.597   83.975   21.758   85.856   9.6138   83.738   11.649 2.117874 15.10408 
1 1 1    7  -34   13 o   74.014   7.7495   64.244   12.954   61.070   16.865   68.812   20.231   71.437   10.621   75.480   12.100 -4.043587 16.10050 
1 1 1    7  -34   14 o  145.116   10.002  247.800   33.071   0.0000   0.0000  247.800   33.071  ?   ?   145.116   10.002 0.000000 10.00220 
1 1 1    7  -34   16 o  164.572   6.8945  314.695   25.953  264.197   35.587  372.069   37.933  149.439   10.454  177.996   9.3287 -28.55690 14.01091 
1 1 1    7  -34   17 o   81.832   7.5971   78.599   14.089   85.898   21.774   73.341   18.479   84.350   11.565   78.165   10.584 6.184654 15.67698 
1 1 1    7  -34   18 o   67.327   8.2492   53.739   12.466   46.158   19.544   58.939   16.187   60.530   14.311   69.908   10.418 -9.378353 17.70170 
1 1 1    7  -34   19 o   39.065   10.461   18.739   9.5550   30.205   17.262   13.674   11.473   49.115   14.401   34.900   11.932 14.21510 18.70175 
1 1 1    7  -34   20 o   74.663   7.3002   65.693   12.336   68.620   17.875   63.032   17.045   75.209   10.667   72.039   10.641 3.170181 15.06670 
1 1 1    7  -34   21 o  102.682   9.7470  126.318   22.669  126.318   22.669   0.0000   0.0000  102.682   9.7470  ?   ?  0.000000 9.747029 
1 1 1    7  -34   22 o  101.790   9.3042  124.036   21.471  124.036   21.471   0.0000   0.0000  101.790   9.3042  ?   ?  0.000000 9.304170 
1 1 1    7  -34   23 o   53.174   12.576   36.051   15.088   36.051   15.088   0.0000   0.0000   53.174   12.576  ?   ?  0.000000 12.57577 
1 1 1    7  -34   24 o   37.904   9.9351   17.934   8.7361   21.968   13.169   14.763   11.675   41.705   12.664   35.412   12.038 6.293022 17.47226 
1 1 1    7  -34   25 o  123.301   9.4060  183.929   26.386   0.0000   0.0000  183.929   26.386  ?   ?   123.301   9.4060 0.000000 9.406006 
1 1 1    7  -34   26 o   56.184   10.446   39.666   12.960   0.0000   0.0000   39.666   12.960  ?   ?    56.184   10.446 0.000000 10.44649 
1 1 1    7  -34   27 o   28.863   9.5827   9.8496   7.4012   22.730   10.207  -4.4323   10.748   42.139   10.582   21.992   9.9498 20.14716 14.52510 
1 1 1    7  -34   28 o   17.634   7.7023  -0.7535   5.8890   2.6015   9.1168  -3.1558   7.7144   23.966   9.9917   18.781   8.4697 5.184961 13.09846 
1 1 1    7  -34   29 o   84.183   6.9768   85.141   13.343   80.671   19.068   89.429   18.678   79.536   10.732   84.453   9.8313 -4.917671 14.55417 
1 1 1    7  -34   30 o   23.908   9.5316   4.5044   7.8585   15.962   11.627  -5.1330   10.663   35.324   12.013   21.299   9.7422 14.02563 15.46670 
1 1 1    7  -34   31 o   57.491   12.120   44.833   15.470   44.833   15.470   0.0000   0.0000   57.491   12.120  ?   ?  0.000000 12.12005 
1 1 1    7  -34   32 o   31.122   11.950   10.887   11.971   10.887   11.971   0.0000   0.0000   31.122   11.950  ?   ?  0.000000 11.94956 
1 1 1    7  -34   33 o   34.706   11.705   16.068   11.037   16.068   11.037   0.0000   0.0000   34.706   11.705  ?   ?  0.000000 11.70476 
1 1 1    7  -33    0 o  304.236   12.453  1086.59   86.667  1086.59   86.667   0.0000   0.0000  304.236   12.453  ?   ?  0.000000 12.45273 
1 1 1    7  -33    1 o   97.111   9.5513  110.509   20.988   0.0000   0.0000  110.509   20.988  ?   ?    97.111   9.5513 0.000000 9.551282 
1 1 1    7  -33    2 o  147.777   6.6359  252.347   22.423  215.851   30.953  292.649   32.527  135.930   10.003  158.650   8.9801 -22.72043 13.44282 
1 1 1    7  -33    3 o  209.629   10.534  512.606   50.462   0.0000   0.0000  512.606   50.462  ?   ?   209.629   10.534 0.000000 10.53426 
1 1 1    7  -33    4 o   19.211   8.5939  -3.3450   7.7666   0.9399   10.291  -9.0160   11.839   25.011   10.534   22.001   10.137 3.010696 14.61921 
1 1 1    7  -33    5 o   51.767   8.7337   31.861   9.9961   28.951   13.149   35.844   15.386   48.837   11.864   54.284   12.606 -5.446835 17.31088 
1 1 1    7  -33    6 o  120.411   6.6867  167.713   18.385  178.904   25.616  155.823   26.403  123.913   9.0807  115.372   10.084 8.540504 13.57010 
1 1 1    7  -33    7 o  181.949   6.9523  382.555   28.945  348.021   40.424  418.890   41.465  172.700   10.257  189.735   9.5641 -17.03484 14.02400 
1 1 1    7  -33    8 o   93.454   6.8426  101.297   14.558   87.770   19.866  116.986   21.395   86.293   10.242   99.970   9.4476 -13.67704 13.93397 
1 1 1    7  -33    9 o  175.188   6.8657  354.709   27.520  303.360   38.570  407.963   39.278  161.082   10.502  187.308   9.1753 -26.22606 13.94556 
1 1 1    7  -33   10 o  152.540   9.4373  271.223   32.840  271.223   32.840   0.0000   0.0000  152.540   9.4373  ?   ?  0.000000 9.437304 
1 1 1    7  -33   12 o  188.590   6.9500  411.384   29.996  400.934   42.563  421.695   42.279  185.262   10.060  190.124   9.7327 -4.861969 13.99720 
1 1 1    7  -33   13 f  162.956   6.6790  307.174   24.898  309.989   35.460  304.436   34.967  162.938   9.5348  161.482   9.4874 1.456070 13.45083 
1 1 1    7  -33   14 o  198.657   7.2073  457.121   32.769  417.585   45.712  498.911   46.998  188.708   10.610  206.589   9.9529 -17.88075 14.54729 
1 1 1    7  -33   15 o  149.669   9.9999  262.672   34.114   0.0000   0.0000  262.672   34.114  ?   ?   149.669   9.9999 0.000000 9.999887 
1 1 1    7  -33   16 o  114.237   9.3185  153.124   24.192   0.0000   0.0000  153.124   24.192  ?   ?   114.237   9.3185 0.000000 9.318474 
1 1 1    7  -33   17 o  147.999   6.6204  253.912   22.405  237.192   31.723  270.553   31.647  142.081   9.7997  152.027   9.1225 -9.946350 13.38862 
1 1 1    7  -33   18 o  100.665   6.6438  117.838   15.246  117.581   21.509  118.097   21.614   99.813   9.5151  100.026   9.5414 -0.2128677 13.47496 
1 1 1    7  -33   19 o   23.325   9.4954   2.6346   7.9784 -14.5865   12.279   15.218   10.496   20.437   9.7019   36.003   11.369 -15.56562 14.94632 
1 1 1    7  -33   20 o   30.325   9.9577   10.454   7.9991   25.246   13.428   2.3176   9.9588   45.230   12.523   25.305   10.487 19.92499 16.33444 
1 1 1    7  -33   21 o  106.253   6.6630  131.680   16.148  137.523   23.356  126.329   22.350  107.629   9.5657  103.124   9.5629 4.504333 13.52600 
1 1 1    7  -33   22 o  103.230   9.7501  127.177   22.800  127.177   22.800   0.0000   0.0000  103.230   9.7501  ?   ?  0.000000 9.750100 
1 1 1    7  -33   23 o   67.987   10.371   56.269   15.654   56.269   15.654   0.0000   0.0000   67.987   10.371  ?   ?  0.000000 10.37131 
1 1 1    7  -33   24 o   82.570   9.8633   82.380   18.301   0.0000   0.0000   82.380   18.301  ?   ?    82.570   9.8633 0.000000 9.863290 
1 1 1    7  -33   25 o   70.446   7.4556   58.976   11.858   89.151   17.527   33.510   16.102   86.133   9.0097   50.968   13.549 35.16495 16.27138 
1 1 1    7  -33   26 o   37.504   9.8561   17.561   8.5830   42.908   13.836   1.7043   10.943   58.670   10.680   25.587   10.824 33.08282 15.20600 
1 1 1    7  -33   27 o   79.461   9.9958   77.587   17.806   0.0000   0.0000   77.587   17.806  ?   ?    79.461   9.9958 0.000000 9.995779 
1 1 1    7  -33   28 o  101.905   6.7191  123.033   15.609  114.171   22.373  131.437   21.787   96.071   10.320  103.871   9.2464 -7.800293 13.85654 
1 1 1    7  -33   29 o   62.631   7.8032   47.564   10.961   46.534   15.981   48.479   15.063   59.809   12.072   61.639   11.067 -1.829983 16.37726 
1 1 1    7  -33   30 o   41.032   9.8047   21.559   9.0965   22.229   13.602   21.018   12.235   40.975   12.943   39.988   12.219 0.9875450 17.79988 
1 1 1    7  -33   31 o  100.347   6.5785  120.427   15.050  110.244   21.751  129.779   20.845   93.214   10.353  102.405   8.9699 -9.191696 13.69862 
1 1 1    7  -33   32 o   93.343   6.7650  105.000   14.378  126.682   20.958   85.724   19.761  100.567   9.1921   81.250   10.883 19.31673 14.24536 
1 1 1    7  -33   33 o   74.471   9.9128   71.344   16.503   71.344   16.503   0.0000   0.0000   74.471   9.9128  ?   ?  0.000000 9.912786 
1 1 1    7  -33   34 o   55.481   11.293   41.604   13.875   41.604   13.875   0.0000   0.0000   55.481   11.293  ?   ?  0.000000 11.29335 
1 1 1    7  -32    0 o   60.561   11.419   44.033   15.273   0.0000   0.0000   44.033   15.273  ?   ?    60.561   11.419 0.000000 11.41937 
1 1 1    7  -32    1 o   92.213   6.7014   98.492   14.070   88.050   19.463  109.921   20.362   86.583   9.9884   97.008   9.2689 -10.42471 13.62646 
1 1 1    7  -32    2 o   71.348   6.8456   59.200   11.059   51.813   15.424   67.016   15.866   66.014   10.547   75.515   9.3655 -9.501366 14.10516 
1 1 1    7  -32    3 f  235.682   7.6129  641.691   41.078  620.623   57.566  663.548   58.634  230.827   10.910  238.751   10.740 -7.923492 15.30938 
1 1 1    7  -32    4 o  150.161   9.7411  262.420   33.351   0.0000   0.0000  262.420   33.351  ?   ?   150.161   9.7411 0.000000 9.741078 
1 1 1    7  -32    5 o  118.408   9.6976  163.553   26.093   0.0000   0.0000  163.553   26.093  ?   ?   118.408   9.6976 0.000000 9.697639 
1 1 1    7  -32    6 o  139.714   6.6098  225.411   21.110  213.291   29.223  238.637   30.528  135.364   9.4771  143.245   9.3477 -7.881821 13.31147 
1 1 1    7  -32    7 o  130.713   6.6066  197.375   19.733  170.301   27.255  227.200   28.606  120.778   9.9315  139.828   8.9715 -19.05069 13.38372 
1 1 1    7  -32    8 o  238.788   7.6569  658.964   41.860  571.198   58.793  749.197   59.614  221.100   11.641  253.814   10.267 -32.71420 15.52113 
1 1 1    7  -32    9 o  223.550   7.4075  577.403   37.909  535.030   53.497  620.141   53.727  214.175   10.932  230.882   10.176 -16.70673 14.93514 
1 1 1    7  -32   10 o  138.773   6.4707  222.405   20.529  198.687   29.096  245.913   28.968  130.499   9.7974  145.506   8.7244 -15.00642 13.11887 
1 1 1    7  -32   11 o  126.391   9.2417  186.126   26.592  186.126   26.592   0.0000   0.0000  126.391   9.2417  ?   ?  0.000000 9.241717 
1 1 1    7  -32   12 o   88.548   9.6558   92.044   19.283   92.044   19.283   0.0000   0.0000   88.548   9.6558  ?   ?  0.000000 9.655764 
1 1 1    7  -32   13 o  135.820   6.4131  213.131   19.912  203.631   28.025  222.816   28.296  132.170   9.3088  138.364   8.9690 -6.194595 12.92657 
1 1 1    7  -32   14 f   35.316   9.9233   14.902   8.3648   7.3845   12.290   21.390   11.418   31.132   12.067   42.116   11.503 -10.98335 16.67116 
1 1 1    7  -32   15 o  137.653   6.5409  219.090   20.581  205.636   29.153  232.458   29.060  132.667   9.6517  141.258   9.0212 -8.591354 13.21125 
1 1 1    7  -32   16 o  154.459   9.2489  278.204   32.600   0.0000   0.0000  278.204   32.600  ?   ?   154.459   9.2489 0.000000 9.248939 
1 1 1    7  -32   17 o  208.852   10.173  510.168   48.560   0.0000   0.0000  510.168   48.560  ?   ?   208.852   10.173 0.000000 10.17307 
1 1 1    7  -32   18 o  271.897   8.1254  858.658   50.590  768.685   71.456  949.078   71.633  255.110   12.254  284.322   11.011 -29.21196 16.47446 
1 1 1    7  -32   19 o  143.707   6.4481  239.178   21.189  217.333   29.426  262.703   30.536  136.149   9.4873  149.932   8.9245 -13.78262 13.02518 
1 1 1    7  -32   20 o   80.941   6.8694   76.408   12.626   81.338   17.891   71.517   17.821   82.878   9.5938   77.456   10.291 5.422058 14.06900 
1 1 1    7  -32   21 o  140.393   9.5863  232.024   30.668  232.024   30.668   0.0000   0.0000  140.393   9.5863  ?   ?  0.000000 9.586276 
1 1 1    7  -32   22 o   34.083   10.505   13.756   9.0182   19.084   13.738   9.7221   11.955   40.266   13.038   32.226   12.039 8.039425 17.74615 
1 1 1    7  -32   24 o   20.889   9.7026  -9.1711   11.171  -9.1711   11.171   0.0000   0.0000   20.889   9.7026  ?   ?  0.000000 9.702591 
1 1 1    7  -32   25 o  137.928   6.6304  222.321   20.903  227.085   29.839  217.730   29.292  138.034   9.4873  135.133   9.5165 2.901031 13.43777 
1 1 1    7  -32   26 o   87.179   6.9095   89.457   13.696   96.681   19.841   82.882   18.929   89.496   9.8327   82.630   10.210 6.865898 14.17474 
1 1 1    7  -32   27 o   63.510   7.3610   48.048   10.519   40.136   16.181   53.840   13.843   55.937   12.884   66.559   9.3283 -10.62196 15.90646 
1 1 1    7  -32   28 o   14.294   7.0335 -16.3996   8.0935   0.0000   0.0000 -16.3996   8.0935  ?   ?    14.294   7.0335 0.000000 7.033544 
1 1 1    7  -32   29 o   39.762   9.8602   19.929   8.9434   7.6222   13.376   29.880   12.027   31.016   12.412   48.384   11.082 -17.36839 16.63924 
1 1 1    7  -32   30 o   88.296   6.8124   92.728   13.683  122.109   20.243   68.014   18.566  100.162   8.9090   73.140   11.448 27.02177 14.50616 
1 1 1    7  -32   31 o  123.380   6.5819  180.860   18.549  193.376   26.634  169.072   25.848  125.405   9.3315  116.875   9.7356 8.529617 13.48554 
1 1 1    7  -32   32 o   39.185   8.9352   19.493   7.8479   14.043   11.570   24.138   10.681   33.925   11.960   42.923   10.851 -8.998600 16.14860 
1 1 1    7  -32   33 o   41.431   8.6260   21.772   7.9262   15.544   11.490   27.427   10.949   34.866   11.940   45.634   10.659 -10.76783 16.00582 
1 1 1    7  -32   34 o   26.041   11.061   3.1484   11.506   3.1484   11.506   0.0000   0.0000   26.041   11.061  ?   ?  0.000000 11.06056 
1 1 1    7  -32   35 o   47.395   12.879   31.892   14.355   31.892   14.355   0.0000   0.0000   47.395   12.879  ?   ?  0.000000 12.87899 
1 1 1    7  -31    0 o   78.549   9.2797   72.320   16.388   72.320   16.388   0.0000   0.0000   78.549   9.2797  ?   ?  0.000000 9.279737 
1 1 1    7  -31    1 o  134.932   6.5215  210.084   20.113  191.361   28.026  229.968   28.881  128.252   9.6019  140.779   8.9961 -12.52609 13.15781 
1 1 1    7  -31    2 o  402.009   10.564  1874.79   97.271  1873.48  136.795  1876.12  138.343  399.483   14.964  399.661   15.127 -0.1785889 21.27764 
1 1 1    7  -31    3 o  157.081   6.6450  284.592   23.875  263.092   33.190  307.645   34.368  150.487   9.6720  162.868   9.2429 -12.38101 13.37825 
1 1 1    7  -31    4 o  133.834   6.5527  206.689   20.043  184.741   27.567  231.304   29.193  126.008   9.6158  141.183   9.0678 -15.17529 13.21700 
1 1 1    7  -31    5 o  120.672   9.8885  169.667   27.115   0.0000   0.0000  169.667   27.115  ?   ?   120.672   9.8885 0.000000 9.888463 
1 1 1    7  -31    6 o  309.563   12.633  1118.23   89.465   0.0000   0.0000  1118.23   89.465  ?   ?   309.563   12.633 0.000000 12.63328 
1 1 1    7  -31    7 o   53.248   8.5574   33.554   10.092   27.289   13.419   41.709   15.312   47.534   12.241   58.895   11.753 -11.36022 16.96998 
1 1 1    7  -31    8 o  158.613   6.6779  290.237   24.227  282.580   33.812  298.316   34.732  155.988   9.5003  160.289   9.4946 -4.300858 13.43142 
1 1 1    7  -31    9 o   95.098   6.4491  104.598   13.976   91.152   19.867  117.773   19.666   88.154   10.008  100.604   8.6097 -12.45066 13.20168 
1 1 1    7  -31   10 o  118.887   6.3896  163.205   17.350  123.441   24.676  202.087   24.401  102.604   10.645  132.059   8.0989 -29.45460 13.37584 
1 1 1    7  -31   11 f  247.528   7.7248  707.745   43.780  675.415   61.995  739.908   61.835  240.758   11.264  252.205   10.719 -11.44679 15.54920 
1 1 1    7  -31   12 o  149.133   6.4738  256.664   22.080  278.750   31.670  235.774   30.800  154.964   8.9530  142.361   9.4918 12.60274 13.04799 
1 1 1    7  -31   13 o  216.345   10.379  544.762   51.323  544.762   51.323   0.0000   0.0000  216.345   10.379  ?   ?  0.000000 10.37852 
1 1 1    7  -31   14 o   66.236   6.7825   51.102   10.153   61.477   15.848   43.878   13.224   72.153   9.8371   60.754   9.8305 11.39881 13.90705 
1 1 1    7  -31   15 o   83.202   6.4068   80.250   12.126  107.642   18.721   60.449   15.916   96.061   8.5916   71.483   9.9848 24.57767 13.17241 
1 1 1    7  -31   16 o  130.485   9.2442  198.447   27.473   0.0000   0.0000  198.447   27.473  ?   ?   130.485   9.2442 0.000000 9.244184 
1 1 1    7  -31   17 o  118.592   6.2937  162.588   17.049  153.158   23.477  173.110   24.799  114.574   9.0110  121.866   8.9389 -7.292328 12.69260 
1 1 1    7  -31   18 o  200.444   10.050  468.819   46.034   0.0000   0.0000  468.819   46.034  ?   ?   200.444   10.050 0.000000 10.05011 
1 1 1    7  -31   19 o  205.241   7.1064  487.454   33.385  405.690   46.877  571.615   47.559  185.948   11.047  221.508   9.3870 -35.56041 14.49633 
1 1 1    7  -31   20 o  198.051   9.8759  458.673   44.697  458.673   44.697   0.0000   0.0000  198.051   9.8759  ?   ?  0.000000 9.875870 
1 1 1    7  -31   21 o   93.985   6.8088  102.702   14.570   99.038   21.290  105.929   19.984   91.443   10.337   94.888   9.3065 -3.444481 13.90903 
1 1 1    7  -31   22 f  127.603   8.9993  190.840   26.156   0.0000   0.0000  190.840   26.156  ?   ?   127.603   8.9993 0.000000 8.999264 
1 1 1    7  -31   23 f   97.995   6.6470  111.762   14.844  125.147   22.096  100.753   20.039  102.954   9.4680   92.245   9.6173 10.70913 13.49574 
1 1 1    7  -31   24 o  138.005   6.5597  221.399   20.693  234.241   30.034  209.793   28.552  140.961   9.3469  133.350   9.4002 7.611542 13.25627 
1 1 1    7  -31   25 o   74.509   10.975   67.290   18.185   67.290   18.185   0.0000   0.0000   74.509   10.975  ?   ?  0.000000 10.97484 
1 1 1    7  -31   26 o  105.617   6.7118  130.455   16.166  130.185   23.244  130.708   22.500  104.336   9.8338  104.700   9.4768 -0.3642273 13.65700 
1 1 1    7  -31   27 o  194.580   7.0652  443.457   31.463  489.987   44.570  397.237   44.421  202.722   9.6180  181.638   10.716 21.08363 14.39901 
1 1 1    7  -31   28 o   34.864   12.024   13.936   11.659   0.0000   0.0000   13.936   11.659  ?   ?    34.864   12.024 0.000000 12.02444 
1 1 1    7  -31   29 o   20.256   9.1980  -4.7320   9.2869   0.0000   0.0000  -4.7320   9.2869  ?   ?    20.256   9.1980 0.000000 9.197974 
1 1 1    7  -31   30 o   31.079   9.7836   11.690   7.7780   14.320   12.619   10.080   9.8774   35.238   12.484   30.516   11.018 4.722679 16.65124 
1 1 1    7  -31   31 o   24.957   9.0977   6.4176   6.7556  -8.9525   11.401   14.735   8.3866   20.907   9.7416   34.294   10.033 -13.38736 13.98426 
1 1 1    7  -31   32 o   28.105   9.1810   9.4457   6.8037   6.4738   10.198   11.830   9.1337   27.651   10.911   31.428   10.648 -3.777119 15.24537 
1 1 1    7  -31   33 o   62.203   7.6116   47.134   10.628   64.680   16.191   33.849   14.089   71.490   10.165   50.268   12.323 21.22269 15.97442 
1 1 1    7  -31   34 o   59.203   10.508   45.369   13.740   0.0000   0.0000   45.369   13.740  ?   ?    59.203   10.508 0.000000 10.50849 
1 1 1    7  -31   35 o   43.930   12.777   26.899   13.637   26.899   13.637   0.0000   0.0000   43.930   12.777  ?   ?  0.000000 12.77746 
1 1 1    7  -31   36 o   75.069   10.699   74.057   17.892   74.057   17.892   0.0000   0.0000   75.069   10.699  ?   ?  0.000000 10.69931 
1 1 1    7  -30    0 o  158.312   6.7119  288.963   24.304  270.629   33.530  309.260   35.278  152.719   9.6262  163.326   9.4627 -10.60760 13.49840 
1 1 1    7  -30    1 o  146.458   9.2391  248.711   30.862  248.711   30.862   0.0000   0.0000  146.458   9.2391  ?   ?  0.000000 9.239121 
1 1 1    7  -30    2 o   49.814   10.900   29.844   12.101   29.844   12.101   0.0000   0.0000   49.814   10.900  ?   ?  0.000000 10.90039 
1 1 1    7  -30    3 o  184.821   6.8820  393.732   29.108  392.064   40.706  395.478   41.638  183.927   9.6883  184.690   9.8703 -0.7630768 13.83064 
1 1 1    7  -30    4 o  297.359   8.5980  1021.08   58.549  1045.22   82.265  996.291   83.348  299.814   11.993  292.536   12.457 7.277252 17.29210 
1 1 1    7  -30    5 o  469.000   11.849  2554.82  127.295  2483.20  179.556  2627.20  180.494  459.130   17.089  472.567   16.687 -13.43677 23.88519 
1 1 1    7  -30    6 o  221.760   10.569  570.679   53.574   0.0000   0.0000  570.679   53.574  ?   ?   221.760   10.569 0.000000 10.56880 
1 1 1    7  -30    7 o  113.416   9.4930  149.680   24.456   0.0000   0.0000  149.680   24.456  ?   ?   113.416   9.4930 0.000000 9.492992 
1 1 1    7  -30    8 o  151.108   6.6012  263.288   22.812  243.982   31.779  283.812   32.765  144.958   9.6175  156.475   9.1744 -11.51782 13.29162 
1 1 1    7  -30    9 o   85.989   6.5439   85.585   12.803   82.685   18.270   88.383   17.946   84.022   9.6607   86.999   9.1345 -2.976700 13.29539 
1 1 1    7  -30   10 o  353.608   9.5430  1446.98   77.288  1438.80  109.340  1455.15  109.262  350.883   13.619  352.919   13.530 -2.035553 19.19741 
1 1 1    7  -30   11 o   16.804   7.6894  -4.6169   6.6518  -1.5818   9.7752  -7.2343   9.0775   22.960   9.9774   19.184   8.8529 3.776154 13.33872 
1 1 1    7  -30   12 o  149.148   6.4466  256.540   21.990  269.083   31.539  244.674   30.676  152.311   9.0737  145.176   9.2656 7.134781 12.96853 
1 1 1    7  -30   13 o   79.966   6.5213   74.112   11.851   78.064   18.200   71.202   15.615   81.513   9.9453   77.995   8.8921 3.517815 13.34080 
1 1 1    7  -30   14 o   52.106   11.962   32.848   13.986   32.848   13.986   0.0000   0.0000   52.106   11.962  ?   ?  0.000000 11.96203 
1 1 1    7  -30   15 o  188.762   9.6546  413.849   41.639  413.849   41.639   0.0000   0.0000  188.762   9.6546  ?   ?  0.000000 9.654612 
1 1 1    7  -30   16 o   38.257   7.5994   17.480   6.4297   33.883   9.1299   1.3400   9.0566   53.654   7.6382   23.840   9.9504 29.81368 12.54399 
1 1 1    7  -30   17 o   80.470   6.4287   75.083   11.761   70.669   15.763   80.623   17.662   77.610   9.0284   82.874   9.4662 -5.264366 13.08130 
1 1 1    7  -30   18 o   73.211   6.5510   62.280   10.879   60.391   14.589   64.647   16.327   71.631   9.0885   73.984   9.8727 -2.352798 13.41907 
1 1 1    7  -30   20 o   24.016   10.336  -0.7151   10.292   0.0000   0.0000  -0.7151   10.292  ?   ?    24.016   10.336 0.000000 10.33627 
1 1 1    7  -30   21 o   47.635   12.244   27.642   13.443   0.0000   0.0000   27.642   13.443  ?   ?    47.635   12.244 0.000000 12.24384 
1 1 1    7  -30   22 o   33.101   9.6810   13.013   7.8094   8.9600   12.087   15.917   10.232   31.984   12.072   36.723   11.165 -4.739286 16.44335 
1 1 1    7  -30   23 o   80.540   6.6761   75.517   12.216   82.858   17.786   68.962   16.807   83.780   9.4238   76.234   9.8466 7.545479 13.62955 
1 1 1    7  -30   24 o   68.189   7.3199   54.531   11.264   48.682   17.448   58.711   14.748   63.058   12.512   70.295   9.3865 -7.236839 15.64121 
1 1 1    7  -30   25 o  131.148   6.6113  199.835   19.813  177.046   28.349  221.594   27.701  122.277   10.206  137.411   8.8407 -15.13418 13.50292 
1 1 1    7  -30   26 o  132.097   9.6126  206.410   28.910  206.410   28.910   0.0000   0.0000  132.097   9.6126  ?   ?  0.000000 9.612560 
1 1 1    7  -30   27 o   91.065   10.235   99.510   20.997   99.510   20.997   0.0000   0.0000   91.065   10.235  ?   ?  0.000000 10.23485 
1 1 1    7  -30   28 o  141.752   6.5932  234.708   21.367  223.596   29.894  246.313   30.550  136.934   9.5835  143.905   9.3107 -6.970459 13.36158 
1 1 1    7  -30   29 o   88.184   6.6995   91.388   13.442   83.422   18.780   99.757   19.249   82.947   10.083   91.130   9.3463 -8.182533 13.74856 
1 1 1    7  -30   31 o   51.926   10.734   33.965   12.355   0.0000   0.0000   33.965   12.355  ?   ?    51.926   10.734 0.000000 10.73385 
1 1 1    7  -30   32 o  103.978   6.4026  127.676   15.188  132.848   21.491  122.516   21.466  104.570   9.0543  100.136   9.4632 4.433914 13.09703 
1 1 1    7  -30   33 o   91.330   6.6631   99.199   13.855   99.301   20.250   99.109   18.997   89.375   10.058   89.740   9.3721 -0.3654556 13.74757 
1 1 1    7  -30   34 o   55.070   8.3216   37.453   10.178   30.484   14.721   43.835   14.088   47.381   13.110   58.259   10.950 -10.87841 17.08152 
1 1 1    7  -30   35 o   69.803   7.2114   59.138   11.374   67.935   15.693   49.402   16.508   73.408   9.5515   60.676   12.290 12.73252 15.56492 
1 1 1    7  -30   36 o   38.191   12.907   19.676   13.421   19.676   13.421   0.0000   0.0000   38.191   12.907  ?   ?  0.000000 12.90746 
1 1 1    7  -30   37 o   58.074   10.917   44.886   14.001   44.886   14.001   0.0000   0.0000   58.074   10.917  ?   ?  0.000000 10.91725 
1 1 1    7  -29    0 f  140.888   6.5328  228.796   21.042  226.611   28.988  231.230   30.593  139.846   9.0914  141.199   9.5067 -1.353378 13.15409 
1 1 1    7  -29    1 o  245.192   7.7066  693.105   43.264  624.161   60.166  766.924   62.257  231.870   11.354  257.286   10.578 -25.41617 15.51762 
1 1 1    7  -29    2 o   81.120   9.4256   76.968   17.202   76.968   17.202   0.0000   0.0000   81.120   9.4256  ?   ?  0.000000 9.425628 
1 1 1    7  -29    3 o   80.180   9.5382   75.254   17.189   75.254   17.189   0.0000   0.0000   80.180   9.5382  ?   ?  0.000000 9.538185 
1 1 1    7  -29    4 o  149.124   6.6120  256.297   22.548  255.737   31.395  256.895   32.403  148.570   9.2639  148.859   9.5458 -0.2884216 13.30193 
1 1 1    7  -29    5 o  246.783   7.7570  702.184   43.830  693.634   61.364  711.089   62.626  244.560   10.973  247.601   11.061 -3.040787 15.58078 
1 1 1    7  -29    6 o  302.407   8.6223  1055.48   59.713  1012.71   84.048  1099.06   84.852  295.111   12.451  307.591   12.057 -12.47992 17.33222 
1 1 1    7  -29    7 o  317.463   8.8781  1163.67   64.548  1069.17   90.953  1259.57   91.622  302.975   13.126  329.256   12.159 -26.28116 17.89273 
1 1 1    7  -29    8 o  372.801   14.146  1622.22  120.674   0.0000   0.0000  1622.22  120.674  ?   ?   372.801   14.146 0.000000 14.14582 
1 1 1    7  -29    9 o  334.915   9.1787  1296.00   70.405  1293.08   99.559  1298.92   99.577  333.187   13.060  333.950   13.032 -0.7631226 18.44969 
1 1 1    7  -29   10 o  125.597   6.3237  181.905   18.149  183.146   25.787  180.687   25.548  125.639   9.0129  124.792   8.9906 0.8468170 12.73040 
1 1 1    7  -29   11 o  226.371   7.3360  590.848   38.020  637.908   54.165  545.141   53.380  234.615   10.094  216.682   10.780 17.93277 14.76835 
1 1 1    7  -29   12 o  149.081   6.3187  256.154   21.546  258.938   30.817  253.491   30.136  149.466   9.0360  147.900   8.9299 1.566757 12.70404 
1 1 1    7  -29   13 o  131.798   6.2396  200.295   18.799  200.878   27.286  199.768   25.937  131.553   9.1038  131.264   8.6677 0.2891083 12.57017 
1 1 1    7  -29   14 f  209.455   7.0364  505.892   33.738  503.162   47.836  508.595   47.592  208.242   10.050  209.393   9.9430 -1.150482 14.13740 
1 1 1    7  -29   15 o  157.270   9.1040  286.846   32.683  286.846   32.683   0.0000   0.0000  157.270   9.1040  ?   ?  0.000000 9.104027 
1 1 1    7  -29   16 o   27.315   9.7925   7.3219   7.7859   7.3219   7.7859   0.0000   0.0000   27.315   9.7925  ?   ?  0.000000 9.792519 
1 1 1    7  -29   17 o  147.317   6.2564  250.296   21.081  241.817   29.819  258.769   29.807  144.307   9.0594  149.363   8.7433 -5.055954 12.59035 
1 1 1    7  -29   18 o  215.343   10.156  539.163   49.995  539.163   49.995   0.0000   0.0000  215.343   10.156  ?   ?  0.000000 10.15590 
1 1 1    7  -29   19 o   97.714   6.0942  110.374   13.583   84.955   18.721  138.635   19.739   85.042   9.7804  109.264   7.9346 -24.22226 12.59420 
1 1 1    7  -29   20 o   33.759   12.042   11.496   11.758   0.0000   0.0000   11.496   11.758  ?   ?    33.759   12.042 0.000000 12.04165 
1 1 1    7  -29   21 o  115.620   9.2111  156.049   24.212   0.0000   0.0000  156.049   24.212  ?   ?   115.620   9.2111 0.000000 9.211053 
1 1 1    7  -29   22 o  132.653   6.2705  203.359   19.015  202.688   26.650  204.055   27.139  131.898   8.8651  132.311   9.0009 -0.4130249 12.63354 
1 1 1    7  -29   23 o   73.079   6.5590   62.135   10.871   40.001   14.771   88.291   16.058   57.456   11.615   86.919   8.1541 -29.46249 14.19109 
1 1 1    7  -29   24 o  226.339   7.4589  593.937   38.649  642.161   55.207  547.586   54.125  234.162   10.310  215.891   10.972 18.27100 15.05570 
1 1 1    7  -29   25 o  147.718   6.6979  252.951   22.622  261.887   32.379  244.429   31.620  149.473   9.4985  144.347   9.6102 5.125381 13.51215 
1 1 1    7  -29   26 o   81.173   6.9098   76.911   12.736   82.930   17.973   70.841   18.050   83.655   9.5423   76.963   10.504 6.692253 14.19141 
1 1 1    7  -29   27 o   95.396   10.014  108.238   21.573  108.238   21.573   0.0000   0.0000   95.396   10.014  ?   ?  0.000000 10.01360 
1 1 1    7  -29   28 o   36.555   13.083   14.247   13.891   14.247   13.891   0.0000   0.0000   36.555   13.083  ?   ?  0.000000 13.08299 
1 1 1    7  -29   29 o  124.024   6.5469  179.598   18.548  177.110   25.878  182.227   26.598  122.025   9.3216  123.723   9.4494 -1.697632 13.27339 
1 1 1    7  -29   30 o   92.787   6.7975  101.131   14.359   87.074   20.668  114.246   19.963   84.443   10.933   97.789   9.0062 -13.34607 14.16470 
1 1 1    7  -29   31 o  103.415   9.1359  128.451   21.436   0.0000   0.0000  128.451   21.436  ?   ?   103.415   9.1359 0.000000 9.135856 
1 1 1    7  -29   32 o   40.595   11.379   20.890   11.013   0.0000   0.0000   20.890   11.013  ?   ?    40.595   11.379 0.000000 11.37888 
1 1 1    7  -29   33 o   74.136   7.2592   65.673   12.179   72.303   17.523   59.478   16.939   76.346   10.273   68.689   11.139 7.656883 15.15253 
1 1 1    7  -29   34 o   78.274   6.8138   73.077   12.105   72.834   16.739   73.343   17.526   76.635   9.7484   76.619   10.234 0.1518250E-01 14.13372 
1 1 1    7  -29   35 o   58.383   8.0176   41.791   10.448   26.911   15.111   55.419   14.461   44.520   13.575   66.390   9.7955 -21.86967 16.73994 
1 1 1    7  -29   36 o   43.427   8.6031   23.793   8.2619   32.567   12.054   16.019   11.346   49.820   10.862   35.337   11.867 14.48255 16.08756 
1 1 1    7  -29   37 o   51.761   12.621   37.046   14.839   37.046   14.839   0.0000   0.0000   51.761   12.621  ?   ?  0.000000 12.62084 
1 1 1    7  -29   38 o   60.549   10.712   48.447   14.325   48.447   14.325   0.0000   0.0000   60.549   10.712  ?   ?  0.000000 10.71176 
1 1 1    7  -28    0 o  146.701   6.4758  247.917   21.725  247.595   29.971  248.274   31.536  146.269   8.9814  146.396   9.4470 -0.1271667 13.03500 
1 1 1    7  -28    1 o  256.523   11.407  762.865   66.912   0.0000   0.0000  762.865   66.912  ?   ?   256.523   11.407 0.000000 11.40677 
1 1 1    7  -28    2 o  136.041   6.4039  213.228   19.916  200.928   27.527  226.738   28.850  131.686   9.1757  139.947   9.0408 -8.260834 12.88137 
1 1 1    7  -28    3 o  228.679   10.443  605.334   54.600  605.334   54.600   0.0000   0.0000  228.679   10.443  ?   ?  0.000000 10.44271 
1 1 1    7  -28    4 o  161.758   9.2244  302.715   34.064  302.715   34.064   0.0000   0.0000  161.758   9.2244  ?   ?  0.000000 9.224408 
1 1 1    7  -28    5 o  166.274   6.6593  318.419   25.332  322.269   35.234  314.300   36.447  166.911   9.2444  164.753   9.6928 2.157822 13.39436 
1 1 1    7  -28    6 o  307.078   8.6820  1087.65   61.057  1063.19   85.918  1112.61   86.783  302.616   12.411  309.631   12.250 -7.014862 17.43874 
1 1 1    7  -28    7 o  190.221   6.9076  416.752   30.072  386.551   42.109  448.186   42.960  182.682   10.094  196.851   9.5483 -14.16931 13.89473 
1 1 1    7  -28    8 o  463.546   11.671  2489.66  123.925  2280.89  175.048  2699.43  175.467  440.810   17.356  480.472   15.953 -39.66248 23.57383 
1 1 1    7  -28    9 o  245.723   10.881  699.691   61.139   0.0000   0.0000  699.691   61.139  ?   ?   245.723   10.881 0.000000 10.88053 
1 1 1    7  -28   10 o   72.204   8.5577   60.926   13.890   0.0000   0.0000   60.926   13.890  ?   ?    72.204   8.5577 0.000000 8.557730 
1 1 1    7  -28   11 o  181.678   6.7055  380.217   27.880  436.809   39.891  326.178   38.981  194.380   8.9763  167.689   10.188 26.69104 13.57850 
1 1 1    7  -28   12 o  309.951   8.6795  1108.93   61.611  1137.56   87.347  1080.59   86.916  312.866   12.202  304.829   12.464 8.036896 17.44243 
1 1 1    7  -28   13 o  154.349   6.3070  274.461   22.269  267.220   31.566  281.636   31.422  151.877   9.1081  155.984   8.8232 -4.106857 12.68096 
1 1 1    7  -28   14 o   89.443   5.9026   92.380   12.035   95.009   17.092   89.794   16.950   90.386   8.3428   87.820   8.5265 2.565681 11.92907 
1 1 1    7  -28   15 o   65.560   6.1309   49.866   9.1075   50.237   12.966   49.504   12.796   65.380   8.8801   64.901   8.8292 0.4784088 12.52241 
1 1 1    7  -28   16 o  114.561   8.5802  152.335   22.370  152.335   22.370   0.0000   0.0000  114.561   8.5802  ?   ?  0.000000 8.580219 
1 1 1    7  -28   17 o   90.664   8.5120   95.723   17.485   95.723   17.485   0.0000   0.0000   90.664   8.5120  ?   ?  0.000000 8.511990 
1 1 1    7  -28   18 o  117.470   6.0328  159.189   16.192  171.932   23.025  146.720   22.774  121.757   8.2985  112.325   8.9175 9.432281 12.18147 
1 1 1    7  -28   19 o  157.205   8.9825  286.707   32.237   0.0000   0.0000  286.707   32.237  ?   ?   157.205   8.9825 0.000000 8.982503 
1 1 1    7  -28   20 o   97.865   6.2315  110.724   13.908   87.279   18.832  138.852   20.628   86.261   9.6906  109.314   8.2933 -23.05283 12.75492 
1 1 1    7  -28   21 o  127.831   9.1283  190.200   26.574   0.0000   0.0000  190.200   26.574  ?   ?   127.831   9.1283 0.000000 9.128258 
1 1 1    7  -28   22 o  102.651   8.9304  122.977   20.806   0.0000   0.0000  122.977   20.806  ?   ?   102.651   8.9304 0.000000 8.930380 
1 1 1    7  -28   23 o   47.799   7.4635   27.017   7.9111   35.151   10.620   16.879   11.857   54.397   8.8183   38.203   12.087 16.19424 14.96168 
1 1 1    7  -28   24 o   97.223   6.1298  109.408   13.592   93.395   18.600  127.759   19.912   89.216   9.2274  104.679   8.3673 -15.46219 12.45622 
1 1 1    7  -28   25 o  150.866   6.6842  263.424   23.060  275.266   33.061  252.204   32.181  153.502   9.4408  146.856   9.6116 6.645813 13.47267 
1 1 1    7  -28   26 o  114.344   6.6531  151.671   17.364  154.321   25.089  149.234   24.057  114.602   9.6390  112.754   9.3923 1.847275 13.45825 
1 1 1    7  -28   27 o  108.462   6.5358  136.608   16.175  134.969   22.733  138.289   23.021  107.086   9.3539  108.404   9.3551 -1.318161 13.22929 
1 1 1    7  -28   28 o   79.208   10.924   75.385   19.307   75.385   19.307   0.0000   0.0000   79.208   10.924  ?   ?  0.000000 10.92361 
1 1 1    7  -28   29 o   17.838   8.4341 -10.2360   9.1025 -10.2360   9.1025   0.0000   0.0000   17.838   8.4341  ?   ?  0.000000 8.434114 
1 1 1    7  -28   30 o   51.424   9.1372   32.065   10.377   37.483   15.314   27.466   14.110   54.680   12.491   46.808   12.789 7.872223 17.87714 
1 1 1    7  -28   31 o  106.793   6.5280  133.507   15.905  116.257   22.167  151.813   22.835   98.255   9.9796  112.928   8.8922 -14.67309 13.36649 
1 1 1    7  -28   32 o  144.583   6.6856  245.227   22.099  260.604   31.322  229.983   31.185  147.494   9.3109  138.128   9.9144 9.366425 13.60107 
1 1 1    7  -28   33 f   76.642   10.271   72.269   17.592   0.0000   0.0000   72.269   17.592  ?   ?    76.642   10.271 0.000000 10.27114 
1 1 1    7  -28   34 o   32.722   10.118   13.175   8.3588   5.0577   12.373   19.990   11.337   28.687   11.769   39.588   11.688 -10.90034 16.58627 
1 1 1    7  -28   35 o   21.321   9.3721  -1.2817   8.8437  -1.2817   8.8437   0.0000   0.0000   21.321   9.3721  ?   ?  0.000000 9.372079 
1 1 1    7  -28   36 o   40.701   9.8216   21.246   9.0582   31.183   13.236   12.491   12.423   48.467   11.981   33.191   12.297 15.27572 17.16877 
1 1 1    7  -28   37 o   23.300   9.1044   4.6860   7.0412   6.5904   9.4966   2.3609   10.493   26.898   10.555   24.923   10.573 1.975824 14.93972 
1 1 1    7  -28   38 o   30.286   11.881   9.3620   12.030   9.3620   12.030   0.0000   0.0000   30.286   11.881  ?   ?  0.000000 11.88093 
1 1 1    7  -28   39 o   35.231   12.419   16.288   12.475   16.288   12.475   0.0000   0.0000   35.231   12.419  ?   ?  0.000000 12.41921 
1 1 1    7  -27    0 o  139.867   6.3935  225.295   20.446  229.123   28.105  220.991   29.799  140.767   8.7527  138.133   9.4676 2.633957 12.89358 
1 1 1    7  -27    1 f  171.476   6.6686  338.493   26.164  320.183   36.238  358.434   37.817  166.385   9.5405  176.095   9.4019 -9.710312 13.39467 
1 1 1    7  -27    2 o  155.637   6.4985  278.867   23.135  286.583   32.212  270.647   33.249  157.474   8.9598  152.935   9.5309 4.539154 13.08116 
1 1 1    7  -27    3 o   20.589   8.2069   2.4369   5.8251  -1.2260   8.2175   6.1363   8.2584   21.167   9.1734   26.714   10.001 -5.546934 13.57072 
1 1 1    7  -27    4 o  306.020   12.233  1085.11   85.645  1085.11   85.645   0.0000   0.0000  306.020   12.233  ?   ?  0.000000 12.23295 
1 1 1    7  -27    5 o  253.879   10.970  745.709   63.693  745.709   63.693   0.0000   0.0000  253.879   10.970  ?   ?  0.000000 10.96971 
1 1 1    7  -27    6 f  313.595   8.7640  1133.55   62.942  992.347   88.559  1277.69   89.476  292.333   13.249  332.220   11.767 -39.88651 17.72009 
1 1 1    7  -27    7 o  407.183   10.526  1915.10   98.169  1852.29  138.504  1978.51  139.161  398.797   15.178  412.361   14.745 -13.56415 21.16068 
1 1 1    7  -27    8 o  255.381   7.7761  751.185   45.472  767.364   64.154  734.851   64.461  257.526   10.891  251.936   11.189 5.590134 15.61463 
1 1 1    7  -27    9 o   91.557   6.0840   96.742   12.697   95.799   18.662   97.555   17.326   90.726   9.0953   91.671   8.3355 -0.9457245 12.33714 
1 1 1    7  -27   10 o  252.947   10.918  740.668   63.159   0.0000   0.0000  740.668   63.159  ?   ?   252.947   10.918 0.000000 10.91774 
1 1 1    7  -27   11 o  162.587   9.0241  305.651   33.503   0.0000   0.0000  305.651   33.503  ?   ?   162.587   9.0241 0.000000 9.024099 
1 1 1    7  -27   12 o  239.895   7.4617  662.953   40.985  647.202   58.053  678.606   57.872  236.393   10.741  242.137   10.450 -5.744202 14.98559 
1 1 1    7  -27   13 f  316.658   8.7808  1156.97   63.680  1078.15   90.105  1235.62   90.009  304.493   12.938  326.311   12.053 -21.81812 17.68242 
1 1 1    7  -27   14 o  102.953   5.8515  122.213   13.753  115.154   19.364  129.398   19.538   99.581   8.5654  105.666   8.1283 -6.085205 11.80825 
1 1 1    7  -27   15 o  161.979   6.3568  302.203   23.559  318.426   33.368  286.079   33.266  165.913   8.8044  157.155   9.2750 8.758163 12.78841 
1 1 1    7  -27   16 o  147.576   8.8930  252.241   29.946  252.241   29.946   0.0000   0.0000  147.576   8.8930  ?   ?  0.000000 8.892956 
1 1 1    7  -27   17 o  147.271   6.2304  249.924   20.987  250.361   29.809  249.494   29.553  147.000   8.8870  146.756   8.8251 0.2447205 12.52447 
1 1 1    7  -27   19 o   42.608   10.026   21.854   9.6287   21.854   9.6287   0.0000   0.0000   42.608   10.026  ?   ?  0.000000 10.02602 
1 1 1    7  -27   20 o  228.550   7.3135  602.720   38.269  584.136   54.151  621.261   54.090  224.188   10.566  231.317   10.226 -7.128998 14.70396 
1 1 1    7  -27   21 o  146.499   6.4278  247.603   21.534  201.822   29.933  296.722   31.004  131.595   9.9969  160.034   8.4813 -28.43857 13.10998 
1 1 1    7  -27   22 o  194.513   6.9253  436.708   30.832  372.586   43.255  502.935   43.959  178.793   10.601  208.212   9.2326 -29.41867 14.05759 
1 1 1    7  -27   23 o  163.956   9.4681  312.693   35.436   0.0000   0.0000  312.693   35.436  ?   ?   163.956   9.4681 0.000000 9.468089 
1 1 1    7  -27   24 o  120.591   6.2909  168.062   17.331  150.051   23.845  188.231   25.233  113.371   9.2553  127.183   8.7070 -13.81221 12.70722 
1 1 1    7  -27   25 o   85.564   6.4109   84.904   12.484   65.752   16.527  110.350   19.050   74.561   9.9144   97.199   8.6392 -22.63794 13.15032 
1 1 1    7  -27   26 o  176.863   6.8269  361.833   27.628  373.672   39.700  350.714   38.472  178.913   9.7158  173.312   9.7222 5.600952 13.74476 
1 1 1    7  -27   27 o  134.021   6.4955  207.998   19.897  194.055   28.016  222.189   28.263  128.669   9.5664  137.898   8.9895 -9.229233 13.12740 
1 1 1    7  -27   28 o   37.385   10.342   16.890   9.1620   37.757   15.060   4.6270   11.544   55.501   12.172   28.505   11.488 26.99639 16.73690 
1 1 1    7  -27   29 o  209.451   7.2315  509.996   34.670  499.155   48.881  520.971   49.183  205.677   10.401  210.228   10.236 -4.550690 14.59286 
1 1 1    7  -27   30 o   40.240   13.416   18.808   14.503   18.808   14.503   0.0000   0.0000   40.240   13.416  ?   ?  0.000000 13.41556 
1 1 1    7  -27   31 o  117.637   6.4770  161.410   17.400  173.890   24.339  148.365   24.883  121.239   8.8175  111.513   9.8343 9.725677 13.20845 
1 1 1    7  -27   32 o   76.254   7.2744   68.664   12.562   77.471   18.204   60.657   17.358   79.985   10.157   70.250   11.150 9.734596 15.08251 
1 1 1    7  -27   33 o   40.563   12.448   20.496   12.680   0.0000   0.0000   20.496   12.680  ?   ?    40.563   12.448 0.000000 12.44779 
1 1 1    7  -27   34 o   91.196   9.2639  100.691   19.099   0.0000   0.0000  100.691   19.099  ?   ?    91.196   9.2639 0.000000 9.263911 
1 1 1    7  -27   35 o   85.378   6.8619   86.543   13.317   89.540   19.020   83.659   18.652   85.309   9.9101   82.326   10.094 2.982742 14.14575 
1 1 1    7  -27   36 f   49.994   8.2948   30.745   9.1736   44.749   12.696   15.447   13.270   59.937   9.5613   35.974   12.797 23.96246 15.97407 
1 1 1    7  -27   37 o   27.230   9.9387   8.0145   8.0660   13.406   11.774   3.2471   11.072   33.595   12.042   26.138   10.962 7.457413 16.28455 
1 1 1    7  -27   38 o   43.244   9.4707   24.023   9.1282   17.118   13.220   30.316   12.619   36.528   12.792   47.571   11.663 -11.04282 17.31083 
1 1 1    7  -27   39 o   24.438   10.140   3.5647   9.3262   3.5647   9.3262   0.0000   0.0000   24.438   10.140  ?   ?  0.000000 10.14005 
1 1 1    7  -27   40 o   20.481   9.4324  -5.4293   10.231  -5.4293   10.231   0.0000   0.0000   20.481   9.4324  ?   ?  0.000000 9.432423 
1 1 1    7  -26    0 o  226.850   7.4173  592.296   38.521  591.226   53.516  593.447   55.492  226.204   10.347  226.564   10.715 -0.3602905 14.89534 
1 1 1    7  -26    1 o  453.715   11.517  2378.19  119.695  2440.16  168.182  2314.58  170.389  457.916   16.046  445.681   16.707 12.23502 23.16422 
1 1 1    7  -26    2 o  176.475   6.6992  358.343   27.053  324.584   37.474  395.084   39.094  167.565   9.7983  185.004   9.2472 -17.43895 13.47281 
1 1 1    7  -26    3 o  303.060   8.6131  1057.74   59.779  1072.80   83.876  1042.21   85.220  304.529   12.038  300.061   12.416 4.467407 17.29374 
1 1 1    7  -26    4 o  288.596   8.3411  958.958   55.126  930.125   77.256  988.868   78.684  283.558   11.911  292.423   11.762 -8.865021 16.73954 
1 1 1    7  -26    5 o   14.923   6.9890  -6.1274   5.9929 -13.5121   7.5146   6.7762   9.9333   14.496   7.0563   28.819   10.929 -14.32329 13.00874 
1 1 1    7  -26    6 o  214.955   10.154  533.688   49.897  533.688   49.897   0.0000   0.0000  214.955   10.154  ?   ?  0.000000 10.15449 
1 1 1    7  -26    7 o  175.872   9.4050  357.227   37.781  357.227   37.781   0.0000   0.0000  175.872   9.4050  ?   ?  0.000000 9.404952 
1 1 1    7  -26    8 o  374.616   9.8702  1618.28   84.690  1705.28  119.757  1531.24  119.783  383.523   13.643  363.158   14.417 20.36487 19.84855 
1 1 1    7  -26    9 o  417.208   10.696  2009.28  102.217  2135.79  144.587  1882.88  144.527  428.808   14.730  402.224   15.704 26.58392 21.53149 
1 1 1    7  -26   10 o  295.547   8.4095  1006.11   56.919  1095.44   80.661  917.517   80.330  307.766   11.453  281.386   12.484 26.37979 16.94151 
1 1 1    7  -26   11 o  208.634   9.8879  502.970   47.157   0.0000   0.0000  502.970   47.157  ?   ?   208.634   9.8879 0.000000 9.887909 
1 1 1    7  -26   12 o  199.102   9.6893  458.125   44.092   0.0000   0.0000  458.125   44.092  ?   ?   199.102   9.6893 0.000000 9.689325 
1 1 1    7  -26   13 o  137.243   6.0507  216.837   18.990  228.814   26.953  205.030   26.761  140.716   8.3934  133.116   8.8190 7.599533 12.17471 
1 1 1    7  -26   14 o  126.105   6.0082  183.144   17.319  178.561   24.592  187.654   24.395  124.190   8.6929  127.368   8.4017 -3.178482 12.08945 
1 1 1    7  -26   15 o  390.617   14.515  1777.95  129.755  1777.95  129.755   0.0000   0.0000  390.617   14.515  ?   ?  0.000000 14.51549 
1 1 1    7  -26   16 o  339.341   9.1871  1329.41   71.403  1381.56  101.166  1277.63  100.792  344.779   12.822  331.367   13.295 13.41199 18.47072 
1 1 1    7  -26   17 f  128.175   8.5682  190.265   25.032   0.0000   0.0000  190.265   25.032  ?   ?   128.175   8.5682 0.000000 8.568216 
1 1 1    7  -26   18 o  253.846   7.6921  743.033   44.711  744.485   63.387  741.594   63.076  253.325   10.941  252.841   10.908 0.4841309 15.44936 
1 1 1    7  -26   19 o  137.201   8.7702  218.143   27.440  218.143   27.440   0.0000   0.0000  137.201   8.7702  ?   ?  0.000000 8.770207 
1 1 1    7  -26   20 o   33.171   10.082   12.795   8.3439   12.795   8.3439   0.0000   0.0000   33.171   10.082  ?   ?  0.000000 10.08175 
1 1 1    7  -26   21 o  162.964   6.4236  306.154   23.950  316.622   34.015  295.862   33.729  165.279   9.0117  159.704   9.2522 5.574753 12.91561 
1 1 1    7  -26   22 o  185.160   6.6920  395.373   28.359  378.335   40.066  412.479   40.146  180.511   9.7180  188.599   9.3142 -8.087677 13.46079 
1 1 1    7  -26   23 o  138.561   6.3697  221.552   20.179  183.205   27.963  263.223   29.149  125.364   9.8079  150.688   8.4723 -25.32356 12.96050 
1 1 1    7  -26   24 o  236.204   10.721  649.875   57.899   0.0000   0.0000  649.875   57.899  ?   ?   236.204   10.721 0.000000 10.72060 
1 1 1    7  -26   25 o   50.115   12.111   30.505   13.758   0.0000   0.0000   30.505   13.758  ?   ?    50.115   12.111 0.000000 12.11096 
1 1 1    7  -26   26 o   69.965   6.3731   56.905   10.110   61.008   13.564   51.777   15.165   72.116   8.3589   65.928   10.377 6.188515 13.32460 
1 1 1    7  -26   27 o   51.345   9.3639   31.560   10.616   49.034   15.859   17.372   14.290   63.878   11.240   39.535   13.319 24.34243 17.42764 
1 1 1    7  -26   28 o  129.498   6.6351  194.261   19.632  210.274   28.217  179.236   27.331  134.099   9.2351  123.622   9.7224 10.47630 13.40938 
1 1 1    7  -26   29 f  103.166   6.4128  123.502   15.091  123.738   21.661  123.280   21.038  102.578   9.3127  102.459   9.0498 0.1195602 12.98554 
1 1 1    7  -26   30 o  101.509   6.6156  119.857   15.311  128.562   22.621  112.498   20.799  104.341   9.5634   97.597   9.4130 6.744301 13.41875 
1 1 1    7  -26   31 o  100.596   9.2647  119.795   21.126  119.795   21.126   0.0000   0.0000  100.596   9.2647  ?   ?  0.000000 9.264666 
1 1 1    7  -26   32 o  118.161   6.5313  162.868   17.623  176.503   25.561  150.515   24.330  121.999   9.2075  112.477   9.5253 9.522530 13.24801 
1 1 1    7  -26   33 o  135.388   6.5724  214.277   20.338  245.301   29.218  185.114   28.327  143.732   8.9111  124.203   10.034 19.52882 13.41988 
1 1 1    7  -26   34 o  116.946   6.4755  160.340   17.293  163.514   24.094  156.968   24.833  116.869   9.0640  114.216   9.5723 2.653778 13.18276 
1 1 1    7  -26   35 o   80.525   10.102   79.501   18.239   0.0000   0.0000   79.501   18.239  ?   ?    80.525   10.102 0.000000 10.10178 
1 1 1    7  -26   36 o   49.150   8.9625   29.875   9.7264   29.368   14.074   30.339   13.457   47.379   12.700   48.326   12.159 -0.9477844 17.58221 
1 1 1    7  -26   37 o   83.200   6.9129   82.631   13.066   75.329   18.577   89.778   18.380   77.287   10.778   85.253   9.5698 -7.966156 14.41345 
1 1 1    7  -26   38 o   20.583   9.1225  -1.7283   8.5443  -1.7283   8.5443   0.0000   0.0000   20.583   9.1225  ?   ?  0.000000 9.122470 
1 1 1    7  -26   39 o   91.755   6.7282  101.227   14.054  115.834   20.381   87.987   19.405   96.156   9.3647   82.869   10.446 13.28638 14.02920 
1 1 1    7  -26   40 o   27.060   10.999   5.8596   10.684   0.0000   0.0000   5.8596   10.684  ?   ?    27.060   10.999 0.000000 10.99853 
1 1 1    7  -26   41 o   31.543   11.860   11.771   11.642   11.771   11.642   0.0000   0.0000   31.543   11.860  ?   ?  0.000000 11.86031 
1 1 1    7  -26   42 o   43.707   12.618   27.614   13.345   27.614   13.345   0.0000   0.0000   43.707   12.618  ?   ?  0.000000 12.61803 
1 1 1    7  -25    0 o  268.140   11.617  830.901   71.237   0.0000   0.0000  830.901   71.237  ?   ?   268.140   11.617 0.000000 11.61658 
1 1 1    7  -25    1 f  301.356   8.5389  1045.31   58.931  946.405   82.251  1149.63   84.474  286.025   12.575  315.482   11.700 -29.45636 17.17638 
1 1 1    7  -25    2 o  587.229   14.279  3989.64  192.225  4306.21  270.970  3668.94  272.734  607.360   19.487  559.581   21.300 47.77856 28.86871 
1 1 1    7  -25    3 o  211.677   7.1484  515.368   34.638  554.377   48.521  474.826   49.465  219.243   9.6778  202.729   10.681 16.51463 14.41341 
1 1 1    7  -25    4 o  229.499   7.4042  605.839   38.904  551.505   54.119  663.938   55.963  218.505   10.838  239.894   10.199 -21.38933 14.88252 
1 1 1    7  -25    5 o  171.643   6.6356  338.873   26.061  321.704   36.182  357.382   37.568  166.922   9.4946  175.981   9.3457 -9.059738 13.32253 
1 1 1    7  -25    6 o  195.114   6.8922  437.855   30.780  435.685   43.003  440.134   44.075  194.307   9.6846  195.273   9.8778 -0.9657135 13.83340 
1 1 1    7  -25    7 o   30.356   10.636   9.3678   9.1393   9.3678   9.1393   0.0000   0.0000   30.356   10.636  ?   ?  0.000000 10.63569 
1 1 1    7  -25    8 o  211.493   10.021  516.270   48.446  516.270   48.446   0.0000   0.0000  211.493   10.021  ?   ?  0.000000 10.02075 
1 1 1    7  -25    9 o  161.550   6.4377  300.219   23.794  354.023   34.014  248.657   33.297  175.235   8.4923  146.602   9.9669 28.63332 13.09419 
1 1 1    7  -25   10 o  252.656   7.6430  734.484   44.217  732.573   62.477  736.401   62.589  251.842   10.847  252.502   10.838 -0.6599274 15.33358 
1 1 1    7  -25   11 o  293.969   8.3338  994.871   56.106  1040.10   79.430  949.839   79.261  299.982   11.572  286.540   12.093 13.44193 16.73803 
1 1 1    7  -25   12 o   95.926   5.8115  106.047   12.720  117.170   18.048   95.069   17.930  100.633   7.8861   90.470   8.7544 10.16303 11.78261 
1 1 1    7  -25   13 o  213.894   9.9675  528.424   48.740   0.0000   0.0000  528.424   48.740  ?   ?   213.894   9.9675 0.000000 9.967493 
1 1 1    7  -25   15 o  287.031   8.2166  949.087   54.010  1018.04   76.592  880.890   76.172  296.634   11.284  275.709   12.081 20.92477 16.53110 
1 1 1    7  -25   16 o   48.366   9.4020   27.885   10.049   0.0000   0.0000   27.885   10.049  ?   ?    48.366   9.4020 0.000000 9.401983 
1 1 1    7  -25   17 o  132.432   6.0661  201.972   18.367  199.969   26.083  203.943   25.869  131.446   8.7050  132.775   8.5443 -1.328491 12.19762 
1 1 1    7  -25   18 o   26.510   7.6167   8.2702   4.8734   13.528   6.5638   1.8107   7.2750   33.618   8.5104   21.992   9.0235 11.62502 12.40364 
1 1 1    7  -25   19 f  162.680   6.3851  304.818   23.766  316.831   33.755  293.009   33.468  165.483   8.9308  159.073   9.2173 6.410324 12.83423 
1 1 1    7  -25   20 o   33.625   9.4627   13.413   7.6001   13.413   7.6001   0.0000   0.0000   33.625   9.4627  ?   ?  0.000000 9.462653 
1 1 1    7  -25   21 o  268.645   11.334  838.491   69.646  838.491   69.646   0.0000   0.0000  268.645   11.334  ?   ?  0.000000 11.33432 
1 1 1    7  -25   22 o  158.433   6.3742  289.329   23.104  268.789   32.718  309.757   32.629  152.184   9.4243  163.548   8.7346 -11.36333 12.84954 
1 1 1    7  -25   23 o  140.154   6.1681  226.482   19.769  219.385   27.891  233.647   28.025  137.499   8.8963  141.961   8.6525 -4.462418 12.41011 
1 1 1    7  -25   24 o   99.187   6.2297  113.691   14.094  120.077   19.197  106.226   20.757  101.632   8.3122   95.309   9.6321 6.323067 12.72282 
1 1 1    7  -25   25 o  178.402   9.5195  369.798   38.792   0.0000   0.0000  369.798   38.792  ?   ?   178.402   9.5195 0.000000 9.519543 
1 1 1    7  -25   26 o  189.518   9.8540  418.016   42.665   0.0000   0.0000  418.016   42.665  ?   ?   189.518   9.8540 0.000000 9.854003 
1 1 1    7  -25   27 o   66.017   6.6041   50.764   9.8607   52.741   13.417   48.442   14.540   66.866   8.9798   63.749   10.301 3.117630 13.66540 
1 1 1    7  -25   28 f   50.596   8.7010   30.503   9.7284   26.416   13.661   34.709   13.857   46.634   12.518   53.470   11.636 -6.835995 17.09058 
1 1 1    7  -25   29 o  123.683   6.4996  177.142   18.364  158.666   25.797  196.125   26.148  116.279   9.7679  129.613   8.8534 -13.33453 13.18312 
1 1 1    7  -25   30 o  103.523   6.7505  124.500   15.933  130.393   22.984  119.049   22.106  105.245   9.6331  100.502   9.7160 4.743027 13.68201 
1 1 1    7  -25   31 o   58.151   11.624   41.325   14.953   0.0000   0.0000   41.325   14.953  ?   ?    58.151   11.624 0.000000 11.62358 
1 1 1    7  -25   32 o   82.369   9.6762   80.863   17.923   80.863   17.923   0.0000   0.0000   82.369   9.6762  ?   ?  0.000000 9.676234 
1 1 1    7  -25   33 o  161.074   6.7772  302.635   24.969  319.048   35.354  286.301   35.270  164.072   9.4393  155.100   9.9725 8.971268 13.73140 
1 1 1    7  -25   34 o  123.867   6.5374  179.422   18.498  197.289   26.658  162.831   25.689  128.739   9.0912  116.602   9.6980 12.13795 13.29290 
1 1 1    7  -25   35 o  147.104   6.6920  253.869   22.508  269.299   31.815  238.406   31.848  149.937   9.3018  140.611   9.9442 9.325394 13.61655 
1 1 1    7  -25   36 o   82.250   9.9572   82.808   18.393   0.0000   0.0000   82.808   18.393  ?   ?    82.250   9.9572 0.000000 9.957159 
1 1 1    7  -25   37 o   49.750   11.455   31.829   12.794   31.829   12.794   0.0000   0.0000   49.750   11.455  ?   ?  0.000000 11.45488 
1 1 1    7  -25   38 f  144.486   6.6756  247.797   22.052  282.812   31.283  213.214   31.089  152.277   9.0015  130.788   10.456 21.48958 13.79710 
1 1 1    7  -25   39 o   62.597   11.336   50.970   15.668   0.0000   0.0000   50.970   15.668  ?   ?    62.597   11.336 0.000000 11.33602 
1 1 1    7  -25   40 o   68.829   7.4925   57.883   11.632   61.888   16.590   54.010   16.313   69.009   10.844   63.885   11.564 5.123734 15.85312 
1 1 1    7  -25   41 o   16.997   7.7926  -3.9067   6.8758  -6.2446   10.206  -1.9639   9.3040   20.176   9.3376   21.124   9.4309 -0.9477291 13.27147 
1 1 1    7  -25   42 o   35.434   12.340   16.783   12.292   16.783   12.292   0.0000   0.0000   35.434   12.340  ?   ?  0.000000 12.33987 
1 1 1    7  -25   43 o   37.584   11.539   19.823   10.895   19.823   10.895   0.0000   0.0000   37.584   11.539  ?   ?  0.000000 11.53915 
1 1 1    7  -24    0 o  208.236   10.303  500.406   49.029   0.0000   0.0000  500.406   49.029  ?   ?   208.236   10.303 0.000000 10.30272 
1 1 1    7  -24    1 o  107.392   9.0296  133.558   22.024   0.0000   0.0000  133.558   22.024  ?   ?   107.392   9.0296 0.000000 9.029559 
1 1 1    7  -24    2 o  337.972   9.2339  1314.69   71.475  1382.33  100.214  1244.66  101.972  345.943   12.658  328.046   13.589 17.89673 18.57096 
1 1 1    7  -24    3 o  127.229   6.1927  186.262   18.008  201.106   24.992  170.233   25.970  132.020   8.2998  121.294   9.4133 10.72546 12.54972 
1 1 1    7  -24    4 o  332.776   9.1015  1274.40   69.367  1281.99   97.355  1266.57   98.863  333.125   12.772  331.056   13.052 2.069641 18.26153 
1 1 1    7  -24    5 o  103.105   6.3339  122.502   14.899  124.579   20.515  120.184   21.673  103.737   8.7067  101.793   9.3934 1.943909 12.80794 
1 1 1    7  -24    6 o  230.122   7.3213  608.893   38.574  627.951   54.415  589.642   54.689  233.361   10.196  226.064   10.582 7.296967 14.69513 
1 1 1    7  -24    7 o   78.542   6.0432   71.230   10.797   75.567   15.736   67.371   14.843   80.616   8.6499   76.064   8.6666 4.552391 12.24460 
1 1 1    7  -24    8 o  176.394   9.3285  358.904   37.588  358.904   37.588   0.0000   0.0000  176.394   9.3285  ?   ?  0.000000 9.328487 
1 1 1    7  -24    9 o  458.038   16.315  2434.61  171.034  2434.61  171.034   0.0000   0.0000  458.038   16.315  ?   ?  0.000000 16.31460 
1 1 1    7  -24   10 o  180.898   6.5700  376.284   27.200  393.346   38.423  359.144   38.511  184.695   9.1029  176.407   9.5587 8.288574 13.19965 
1 1 1    7  -24   11 o  451.994   11.344  2356.68  117.452  2408.92  166.120  2304.46  166.084  455.581   15.930  445.455   16.291 10.12637 22.78564 
1 1 1    7  -24   12 o  146.986   6.1621  248.510   20.718  240.890   29.325  256.102   29.273  144.432   8.9000  148.973   8.6082 -4.541580 12.38193 
1 1 1    7  -24   13 o  220.633   10.098  561.880   50.937  561.880   50.937   0.0000   0.0000  220.633   10.098  ?   ?  0.000000 10.09758 
1 1 1    7  -24   14 o  170.453   9.1099  335.373   35.468   0.0000   0.0000  335.373   35.468  ?   ?   170.453   9.1099 0.000000 9.109930 
1 1 1    7  -24   15 o  166.848   9.0539  321.421   34.500   0.0000   0.0000  321.421   34.500  ?   ?   166.848   9.0539 0.000000 9.053873 
1 1 1    7  -24   16 o  248.382   7.5663  710.095   43.032  737.009   61.003  683.438   60.712  252.558   10.560  243.121   10.921 9.436890 15.19124 
1 1 1    7  -24   17 o  255.984   7.6882  754.482   45.066  785.066   63.928  724.270   63.538  260.578   10.725  250.189   11.106 10.38925 15.43884 
1 1 1    7  -24   18 o   87.381   8.1558   88.658   16.149   0.0000   0.0000   88.658   16.149  ?   ?    87.381   8.1558 0.000000 8.155807 
1 1 1    7  -24   19 f   12.177   5.6419  -3.2374   3.7414  -9.7482   5.2866   3.2955   5.2956   12.067   5.8840   20.724   7.9501 -8.656775 9.890723 
1 1 1    7  -24   20 o   74.522   5.9752   64.237   10.122   57.479   14.334   70.961   14.297   70.008   9.1501   78.073   8.1060 -8.064972 12.22423 
1 1 1    7  -24   21 o  204.902   6.9281  483.705   32.496  470.790   45.967  496.608   45.946  201.591   9.9776  207.116   9.7039 -5.525162 13.91833 
1 1 1    7  -24   22 o  170.457   9.2508  336.549   36.013  336.549   36.013   0.0000   0.0000  170.457   9.2508  ?   ?  0.000000 9.250845 
1 1 1    7  -24   23 o  112.908   5.9444  147.018   15.332  148.463   21.898  145.627   21.473  113.105   8.5079  112.027   8.4231 1.077705 11.97219 
1 1 1    7  -24   24 o  185.280   6.6805  395.785   28.329  383.382   40.013  408.250   40.113  181.777   9.6365  187.660   9.3537 -5.882980 13.42959 
1 1 1    7  -24   25 o  361.210   9.6733  1511.76   80.028  1388.45  113.037  1635.68  113.317  343.925   14.369  373.995   13.238 -30.06964 19.53709 
1 1 1    7  -24   26 o  291.635   11.974  992.930   79.885   0.0000   0.0000  992.930   79.885  ?   ?   291.635   11.974 0.000000 11.97432 
1 1 1    7  -24   27 o  329.853   13.040  1276.26   98.409   0.0000   0.0000  1276.26   98.409  ?   ?   329.853   13.040 0.000000 13.03980 
1 1 1    7  -24   28 o  176.626   6.6623  360.353   26.928  312.474   37.664  410.414   38.513  163.627   10.090  187.942   8.9647 -24.31508 13.49716 
1 1 1    7  -24   29 o   64.239   6.8243   48.166   9.8961   49.317   13.647   46.889   14.371   64.480   9.5184   62.650   10.369 1.829990 14.07502 
1 1 1    7  -24   30 o  333.066   9.2429  1291.72   70.505  1303.93   99.705  1279.51   99.713  332.019   13.125  328.789   13.256 3.230438 18.65494 
1 1 1    7  -24   31 o  229.840   7.5398  613.191   39.673  644.246   56.184  582.307   56.029  234.234   10.490  222.389   11.024 11.84450 15.21755 
1 1 1    7  -24   32 o   60.716   7.8767   43.571   10.705   51.575   16.570   37.837   14.025   65.162   11.514   55.646   11.379 9.516888 16.18760 
1 1 1    7  -24   33 f   19.618   9.2666 -12.0120   10.938 -12.0120   10.938   0.0000   0.0000   19.618   9.2666  ?   ?  0.000000 9.266591 
1 1 1    7  -24   34 o   93.972   9.3494  105.269   19.874  105.269   19.874   0.0000   0.0000   93.972   9.3494  ?   ?  0.000000 9.349365 
1 1 1    7  -24   35 o  146.314   6.5856  250.296   22.033  215.241   30.711  287.474   31.627  133.894   10.079  155.584   8.9045 -21.69005 13.44930 
1 1 1    7  -24   36 o   99.533   9.7148  119.788   21.885  119.788   21.885   0.0000   0.0000   99.533   9.7148  ?   ?  0.000000 9.714782 
1 1 1    7  -24   37 o  119.305   9.2200  171.980   25.021   0.0000   0.0000  171.980   25.021  ?   ?   119.305   9.2200 0.000000 9.219970 
1 1 1    7  -24   38 o   71.788   7.2990   61.717   11.845   62.780   16.973   60.708   16.538   70.689   10.817   69.547   10.717 1.141769 15.22723 
1 1 1    7  -24   39 o   32.020   10.145   12.717   8.3513   8.5052   12.097   16.552   11.543   30.360   11.913   36.228   11.965 -5.868795 16.88428 
1 1 1    7  -24   40 o   30.759   9.2844   11.896   7.0933 -14.2630   11.252   29.149   9.1378   18.742   9.0025   48.269   8.5720 -29.52684 12.43078 
1 1 1    7  -24   41 o   63.105   7.3780   48.711   10.472   53.164   15.456   44.931   14.238   63.702   10.980   58.422   11.036 5.280556 15.56757 
1 1 1    7  -24   42 o   65.560   7.6841   53.054   11.330   58.551   15.941   47.443   16.106   66.760   10.783   58.820   12.339 7.940174 16.38666 
1 1 1    7  -24   43 o   17.098   8.1784 -10.4525   9.0719 -10.4525   9.0719   0.0000   0.0000   17.098   8.1784  ?   ?  0.000000 8.178351 
1 1 1    7  -24   44 o   31.769   12.278   12.473   12.697   12.473   12.697   0.0000   0.0000   31.769   12.278  ?   ?  0.000000 12.27811 
1 1 1    7  -23    0 o  372.601   9.8449  1597.88   84.018  1529.62  117.424  1669.48  120.267  363.760   14.108  380.113   13.825 -16.35327 19.75247 
1 1 1    7  -23    1 o  268.354   11.546  830.733   70.865   0.0000   0.0000  830.733   70.865  ?   ?   268.354   11.546 0.000000 11.54626 
1 1 1    7  -23    2 o  344.304   13.360  1368.99  105.251   0.0000   0.0000  1368.99  105.251  ?   ?   344.304   13.360 0.000000 13.36006 
1 1 1    7  -23    3 o  231.436   7.3840  615.685   39.126  616.505   54.663  614.822   56.027  231.279   10.336  230.928   10.612 0.3507996 14.81359 
1 1 1    7  -23    4 o  145.555   6.3847  243.633   21.253  251.294   29.250  235.068   30.931  147.630   8.6812  142.680   9.5109 4.950012 12.87714 
1 1 1    7  -23    5 o  388.884   10.139  1740.49   90.311  1813.74  127.271  1666.21  128.171  396.260   14.033  379.626   14.756 16.63403 20.36281 
1 1 1    7  -23    6 o   80.046   6.0023   73.942   10.934   72.254   15.828   75.484   15.123   78.793   8.9192   80.636   8.2994 -1.842987 12.18328 
1 1 1    7  -23    7 o  160.831   6.4251  297.372   23.642  336.234   33.679  259.620   33.195  170.842   8.6273  149.951   9.7087 20.89151 12.98804 
1 1 1    7  -23    8 o  133.310   6.0391  204.373   18.408  224.200   25.930  184.232   26.136  139.462   8.1461  126.276   9.0893 13.18542 12.20554 
1 1 1    7  -23    9 o  170.034   9.0835  333.295   35.278  333.295   35.278   0.0000   0.0000  170.034   9.0835  ?   ?  0.000000 9.083472 
1 1 1    7  -23   10 o  338.247   12.943  1321.34  100.180  1321.34  100.180   0.0000   0.0000  338.247   12.943  ?   ?  0.000000 12.94348 
1 1 1    7  -23   11 o  470.633   11.692  2552.05  126.148  2536.95  178.395  2567.15  178.405  467.704   16.665  470.515   16.566 -2.811066 23.49786 
1 1 1    7  -23   12 o  131.721   8.5313  200.282   25.623  200.282   25.623   0.0000   0.0000  131.721   8.5313  ?   ?  0.000000 8.531287 
1 1 1    7  -23   13 o   24.969   7.7790   7.1039   4.9303   21.339   7.0232  -6.7272   6.9227   42.476   7.4861   16.205   7.5641 26.27100 10.64221 
1 1 1    7  -23   14 o   96.488   8.2631  107.813   18.102   0.0000   0.0000  107.813   18.102  ?   ?    96.488   8.2631 0.000000 8.263123 
1 1 1    7  -23   15 o  327.797   12.678  1242.77   95.090   0.0000   0.0000  1242.77   95.090  ?   ?   327.797   12.678 0.000000 12.67803 
1 1 1    7  -23   16 o  107.849   8.3163  134.568   20.402   0.0000   0.0000  134.568   20.402  ?   ?   107.849   8.3163 0.000000 8.316307 
1 1 1    7  -23   17 o  100.479   5.8507  116.325   13.418  129.489   19.094  103.479   18.861  105.817   7.9289   94.415   8.8162 11.40253 11.85718 
1 1 1    7  -23   18 o  186.908   6.6548  401.939   28.469  434.019   40.407  370.318   40.117  193.922   9.1148  178.991   9.8144 14.93152 13.39408 
1 1 1    7  -23   19 o  252.803   7.6419  735.845   44.237  767.484   62.690  704.467   62.431  257.650   10.637  246.739   11.066 10.91075 15.34877 
1 1 1    7  -23   20 o  181.306   6.5971  378.388   27.374  365.562   38.797  391.104   38.629  177.786   9.5542  183.969   9.1886 -6.183533 13.25574 
1 1 1    7  -23   21 o  124.402   8.4809  179.138   24.042  179.138   24.042   0.0000   0.0000  124.402   8.4809  ?   ?  0.000000 8.480945 
1 1 1    7  -23   22 o  281.781   8.1524  915.701   52.607  940.004   74.540  891.584   74.256  284.661   11.446  277.142   11.714 7.518768 16.37761 
1 1 1    7  -23   23 o  104.494   8.5068  126.757   20.202  126.757   20.202   0.0000   0.0000  104.494   8.5068  ?   ?  0.000000 8.506774 
1 1 1    7  -23   24 o  222.014   10.260  571.706   52.078  571.706   52.078   0.0000   0.0000  222.014   10.260  ?   ?  0.000000 10.26005 
1 1 1    7  -23   25 o   81.196   5.9018   76.228   10.911   68.725   15.640   83.341   15.228   76.593   9.0841   84.637   7.9410 -8.044052 12.06571 
1 1 1    7  -23   26 o  301.046   8.5590  1047.79   59.009  959.047   83.243  1137.42   83.660  286.522   12.705  312.517   11.698 -25.99500 17.27015 
1 1 1    7  -23   27 o   63.261   6.4688   46.567   9.2492   52.293   12.281   39.063   14.060   66.797   8.1911   57.020   11.156 9.777191 13.84013 
1 1 1    7  -23   28 o  253.928   11.146  752.128   64.725   0.0000   0.0000  752.128   64.725  ?   ?   253.928   11.146 0.000000 11.14610 
1 1 1    7  -23   29 o  172.352   6.6690  343.136   26.300  289.372   36.454  401.495   37.980  157.430   10.155  185.899   8.9383 -28.46986 13.52846 
1 1 1    7  -23   30 o  123.051   6.3790  175.109   17.933  148.487   24.643  205.077   26.146  112.617   9.6378  132.723   8.6403 -20.10614 12.94383 
1 1 1    7  -23   31 o  202.267   7.1691  473.806   33.190  487.202   47.079  460.570   46.797  204.089   10.094  198.326   10.328 5.763229 14.44171 
1 1 1    7  -23   32 o  135.624   6.6168  213.233   20.510  212.412   29.195  214.033   28.820  134.556   9.5264  135.124   9.3618 -0.5678253 13.35646 
1 1 1    7  -23   33 f   63.169   7.9043   47.129   11.197   36.942   16.363   56.098   15.354   54.564   13.222   68.429   10.090 -13.86479 16.63216 
1 1 1    7  -23   34 o   31.654   12.285   8.1387   12.750   8.1387   12.750   0.0000   0.0000   31.654   12.285  ?   ?  0.000000 12.28471 
1 1 1    7  -23   35 o   82.108   10.409   81.431   19.154   81.431   19.154   0.0000   0.0000   82.108   10.409  ?   ?  0.000000 10.40928 
1 1 1    7  -23   36 o  171.549   9.8260  352.252   38.481  352.252   38.481   0.0000   0.0000  171.549   9.8260  ?   ?  0.000000 9.826042 
1 1 1    7  -23   37 o   69.307   7.3954   57.174   11.569   53.129   16.676   60.927   16.062   65.092   11.601   70.432   10.249 -5.340401 15.47934 
1 1 1    7  -23   38 o   41.176   12.271   21.656   12.450   0.0000   0.0000   21.656   12.450  ?   ?    41.176   12.271 0.000000 12.27106 
1 1 1    7  -23   39 o  101.565   9.2986  126.128   21.410   0.0000   0.0000  126.128   21.410  ?   ?   101.565   9.2986 0.000000 9.298639 
1 1 1    7  -23   40 o   43.208   9.5016   23.723   9.1550   35.319   13.191   12.949   12.716   52.028   11.378   33.707   12.449 18.32028 16.86534 
1 1 1    7  -23   41 o   18.974   8.5921  -3.3819   8.0358 -10.8183   10.500   7.1312   12.485   18.940   8.9853   29.407   11.912 -10.46793 14.92114 
1 1 1    7  -23   42 o   22.694   9.4317   2.7274   8.0871   10.561   10.402  -9.2437   12.859   30.359   11.251   21.935   10.262 8.424351 15.22789 
1 1 1    7  -23   43 o   71.638   7.8579   63.561   12.693   65.397   16.999   61.246   19.083   70.415   10.881   66.296   13.021 4.119408 16.96897 
1 1 1    7  -23   44 o   33.220   12.412   14.122   12.708   14.122   12.708   0.0000   0.0000   33.220   12.412  ?   ?  0.000000 12.41172 
1 1 1    7  -23   45 o   24.900   10.811   2.3157   11.458   2.3157   11.458   0.0000   0.0000   24.900   10.811  ?   ?  0.000000 10.81147 
1 1 1    7  -22    0 o  123.435   6.0778  175.255   17.145  174.557   23.360  176.069   25.244  122.999   8.3339  123.467   8.9801 -0.4687424 12.25135 
1 1 1    7  -22    1 o  294.485   8.4520  996.879   57.000  1013.79   79.509  978.993   81.758  296.586   11.717  291.366   12.268 5.220123 16.96437 
1 1 1    7  -22    2 o  364.421   13.881  1532.61  115.752   0.0000   0.0000  1532.61  115.752  ?   ?   364.421   13.881 0.000000 13.88098 
1 1 1    7  -22    3 o   62.956   9.8547   46.638   13.756   0.0000   0.0000   46.638   13.756  ?   ?    62.956   9.8547 0.000000 9.854723 
1 1 1    7  -22    4 o  336.966   9.1544  1305.42   70.650  1352.39   99.344  1257.35  100.495  342.513   12.674  330.145   13.306 12.36798 18.37579 
1 1 1    7  -22    5 o  340.951   9.2462  1336.52   72.202  1507.38  101.676  1162.72  102.549  361.695   12.280  317.327   14.132 44.36777 18.72240 
1 1 1    7  -22    6 f  214.269   7.0870  527.541   34.763  615.967   49.048  438.278   49.279  231.361   9.2663  194.905   11.075 36.45644 14.44001 
1 1 1    7  -22    7 o   36.362   7.1555   15.706   5.7521   21.073   8.0386   10.075   8.2344   42.069   8.6252   30.443   10.108 11.62616 13.28754 
1 1 1    7  -22    8 o  424.564   10.785  2074.27  104.885  2169.26  148.091  1978.66  148.570  433.411   14.927  413.745   15.692 19.66574 21.65798 
1 1 1    7  -22    9 o  211.501   6.9754  514.021   33.774  502.661   47.644  525.496   47.885  208.872   9.9790  213.593   9.8057 -4.720612 13.99043 
1 1 1    7  -22   10 o  298.842   8.4017  1026.67   57.501  1053.26   81.226  999.952   81.413  302.272   11.744  294.462   12.086 7.809967 16.85241 
1 1 1    7  -22   11 o  274.210   11.300  866.822   70.881  866.822   70.881   0.0000   0.0000  274.210   11.300  ?   ?  0.000000 11.29996 
1 1 1    7  -22   12 o  407.614   14.828  1921.02  138.325  1921.02  138.325   0.0000   0.0000  407.614   14.828  ?   ?  0.000000 14.82783 
1 1 1    7  -22   13 o  348.284   13.198  1400.98  105.183   0.0000   0.0000  1400.98  105.183  ?   ?   348.284   13.198 0.000000 13.19768 
1 1 1    7  -22   14 o  611.992   14.639  4327.90  205.375  4430.57  290.518  4225.33  290.371  616.458   20.586  601.748   21.082 14.71014 29.46601 
1 1 1    7  -22   15 o  318.884   8.7527  1170.06   63.924  1230.50   90.527  1109.95   90.278  326.454   12.117  309.909   12.734 16.54596 17.57822 
1 1 1    7  -22   16 o  191.106   9.4734  421.273   41.374   0.0000   0.0000  421.273   41.374  ?   ?   191.106   9.4734 0.000000 9.473432 
1 1 1    7  -22   17 o  277.323   11.396  888.365   72.295   0.0000   0.0000  888.365   72.295  ?   ?   277.323   11.396 0.000000 11.39584 
1 1 1    7  -22   18 o  510.688   12.534  3012.89  146.733  3141.08  207.653  2885.04  207.371  519.254   17.469  497.264   18.222 21.99008 25.24326 
1 1 1    7  -22   19 o   83.451   5.8787   80.366   11.174   71.287   15.837   89.369   15.769   78.183   9.0000   87.798   7.9199 -9.615517 11.98851 
1 1 1    7  -22   20 o  209.404   6.9516  504.583   33.325  520.330   47.228  488.968   47.030  212.259   9.7317  205.705   10.003 6.554138 13.95592 
1 1 1    7  -22   21 o  314.691   8.7160  1141.51   62.818  1104.29   88.901  1178.62   88.774  308.574   12.594  318.930   12.164 -10.35583 17.50947 
1 1 1    7  -22   22 o   60.178   8.6616   42.571   11.605   42.571   11.605   0.0000   0.0000   60.178   8.6616  ?   ?  0.000000 8.661622 
1 1 1    7  -22   23 o  202.468   6.8796  472.131   31.885  484.959   45.116  459.331   45.068  204.737   9.6396  199.191   9.9007 5.546555 13.81832 
1 1 1    7  -22   24 o  109.160   8.3632  138.182   20.769  138.182   20.769   0.0000   0.0000  109.160   8.3632  ?   ?  0.000000 8.363250 
1 1 1    7  -22   25 o  165.464   9.1053  317.141   34.405  317.141   34.405   0.0000   0.0000  165.464   9.1053  ?   ?  0.000000 9.105318 
1 1 1    7  -22   26 o  113.990   5.9234  149.855   15.426  154.053   21.870  145.699   21.761  115.239   8.3349  112.021   8.5380 3.218102 11.93179 
1 1 1    7  -22   27 o  334.948   9.1737  1298.40   70.374  1136.10   99.218  1462.71   99.832  311.337   13.937  354.180   12.314 -42.84225 18.59770 
1 1 1    7  -22   28 f  245.436   7.6426  695.784   42.948  614.976   60.249  779.272   61.239  229.616   11.482  258.951   10.337 -29.33540 15.44972 
1 1 1    7  -22   29 o  241.758   10.823  681.184   59.829   0.0000   0.0000  681.184   59.829  ?   ?   241.758   10.823 0.000000 10.82263 
1 1 1    7  -22   30 o   88.934   6.2097   91.590   12.581   87.793   17.272   95.881   18.362   86.607   8.8222   90.517   8.9664 -3.909828 12.57884 
1 1 1    7  -22   31 f   39.128   8.6361   18.434   7.5388   23.216   10.163   12.585   11.241   43.787   10.299   34.272   11.808 9.514462 15.66780 
1 1 1    7  -22   32 o   88.051   6.9660   90.191   13.947   77.386   20.030  102.240   19.430   80.556   11.145   93.299   9.2042 -12.74311 14.45411 
1 1 1    7  -22   33 o  193.732   7.0620  435.304   31.311  422.454   44.228  448.216   44.334  189.640   10.211  195.481   9.9257 -5.841019 14.24029 
1 1 1    7  -22   34 f   48.936   8.6842   28.763   9.3853   21.648   14.674   33.689   12.209   42.591   13.442   52.612   10.491 -10.02111 17.05136 
1 1 1    7  -22   35 o   52.783   12.766   34.805   15.276   34.805   15.276   0.0000   0.0000   52.783   12.766  ?   ?  0.000000 12.76576 
1 1 1    7  -22   36 o   96.977   9.7991  112.712   21.486  112.712   21.486   0.0000   0.0000   96.977   9.7991  ?   ?  0.000000 9.799136 
1 1 1    7  -22   37 o   43.437   12.281   23.772   12.771   0.0000   0.0000   23.772   12.771  ?   ?    43.437   12.281 0.000000 12.28106 
1 1 1    7  -22   38 o   68.549   7.3646   55.982   11.392   51.477   16.210   60.377   16.012   64.040   11.463   70.029   10.280 -5.989212 15.39719 
1 1 1    7  -22   39 o  111.600   9.2243  151.128   23.389   0.0000   0.0000  151.128   23.389  ?   ?   111.600   9.2243 0.000000 9.224278 
1 1 1    7  -22   40 o   12.383   6.1787 -18.1960   7.1195   0.0000   0.0000 -18.1960   7.1195  ?   ?    12.383   6.1787 0.000000 6.178659 
1 1 1    7  -22   41 o   51.317   9.1957   33.109   10.421   29.401   13.883   37.895   15.771   46.722   12.653   52.864   13.085 -6.142010 18.20166 
1 1 1    7  -22   42 o   30.663   10.457   11.513   8.8110   7.8037   11.510   16.764   13.694   29.125   11.560   36.343   12.992 -7.218515 17.39025 
1 1 1    7  -22   43 o   78.218   7.5708   74.960   13.406   80.777   18.265   68.167   19.738   79.150   10.311   70.748   12.634 8.401733 16.30721 
1 1 1    7  -22   44 f   65.789   7.7241   53.715   11.428   62.426   14.878   41.181   17.846   69.635   9.5729   52.690   14.378 16.94506 17.27291 
1 1 1    7  -22   45 o   73.074   10.173   70.805   16.581   70.805   16.581   0.0000   0.0000   73.074   10.173  ?   ?  0.000000 10.17339 
1 1 1    7  -22   46 o   36.573   13.078   19.506   13.877   19.506   13.877   0.0000   0.0000   36.573   13.078  ?   ?  0.000000 13.07766 
1 1 1    7  -21    0 o  254.056   7.6953  741.560   44.767  651.029   61.881  840.963   64.842  237.679   11.390  270.304   10.484 -32.62494 15.48074 
1 1 1    7  -21    1 o  184.372   6.6840  390.555   28.204  343.886   38.755  443.103   41.124  172.738   9.8274  196.210   9.1680 -23.47240 13.43985 
1 1 1    7  -21    2 o  475.705   11.826  2602.06  128.969  2589.18  181.194  2615.28  183.611  473.492   16.719  475.846   16.858 -2.354065 23.74320 
1 1 1    7  -21    3 o  392.170   14.541  1773.48  130.498   0.0000   0.0000  1773.48  130.498  ?   ?   392.170   14.541 0.000000 14.54063 
1 1 1    7  -21    4 o  509.996   17.847  3005.58  208.339   0.0000   0.0000  3005.58  208.339  ?   ?   509.996   17.847 0.000000 17.84739 
1 1 1    7  -21    5 o  141.283   8.8222  230.070   28.431   0.0000   0.0000  230.070   28.431  ?   ?   141.283   8.8222 0.000000 8.822230 
1 1 1    7  -21    6 o  532.181   12.946  3258.19  157.939  3316.64  222.891  3199.25  223.831  535.682   18.177  526.005   18.591 9.677124 26.00072 
1 1 1    7  -21    7 o  665.758   15.767  5108.53  240.641  5316.00  339.941  4900.13  340.697  677.063   21.930  649.667   22.912 27.39667 31.71584 
1 1 1    7  -21    8 o  481.089   11.885  2661.45  131.074  2678.58  185.072  2644.21  185.663  481.579   16.790  478.440   16.955 3.139038 23.86100 
1 1 1    7  -21    9 o  368.678   9.6809  1562.51   81.749  1613.41  115.422  1511.28  115.801  374.135   13.479  362.008   13.980 12.12704 19.42012 
1 1 1    7  -21   10 o  358.468   13.427  1481.51  110.146  1481.51  110.146   0.0000   0.0000  358.468   13.427  ?   ?  0.000000 13.42727 
1 1 1    7  -21   11 o  332.914   8.9955  1273.98   68.590  1251.42   96.958  1296.59   97.043  329.461   12.862  335.396   12.644 -5.935333 18.03630 
1 1 1    7  -21   13 o  289.288   11.663  964.664   77.189  964.664   77.189   0.0000   0.0000  289.288   11.663  ?   ?  0.000000 11.66315 
1 1 1    7  -21   14 o  300.625   8.4184  1039.06   57.959  1079.72   82.021  998.499   81.912  306.026   11.713  294.204   12.171 11.82242 16.89202 
1 1 1    7  -21   15 o  414.045   10.555  1973.82  100.101  2097.65  141.676  1850.38  141.452  426.001   14.529  399.851   15.461 26.15018 21.21594 
1 1 1    7  -21   16 o  315.757   8.6941  1146.89   62.873  1225.10   89.003  1068.98   88.828  325.850   11.935  304.201   12.766 21.64835 17.47619 
1 1 1    7  -21   17 o   89.796   5.7725   92.930   11.820  115.171   16.990   72.067   16.455   99.848   7.4768   78.612   9.3113 21.23623 11.94165 
1 1 1    7  -21   18 o  183.482   9.3027  388.337   39.001   0.0000   0.0000  388.337   39.001  ?   ?   183.482   9.3027 0.000000 9.302668 
1 1 1    7  -21   19 o  368.599   13.781  1573.60  116.245   0.0000   0.0000  1573.60  116.245  ?   ?   368.599   13.781 0.000000 13.78123 
1 1 1    7  -21   20 o  203.452   6.8613  476.142   31.955  470.407   45.191  481.878   45.192  201.849   9.7955  204.319   9.6759 -2.469589 13.76860 
1 1 1    7  -21   21 o  171.439   6.4524  338.153   25.314  358.084   35.916  318.480   35.683  176.134   8.9241  166.014   9.4145 10.11960 12.97199 
1 1 1    7  -21   22 o   28.304   7.6090   9.5278   5.0430   10.431   7.6212   8.8247   6.7262   30.407   9.6984   28.146   9.1239 2.261698 13.31557 
1 1 1    7  -21   23 o  214.874   7.0541  531.600   34.701  568.512   49.254  495.223   48.896  221.780   9.7113  206.844   10.345 14.93634 14.18871 
1 1 1    7  -21   24 o  135.902   6.0801  212.715   18.894  208.405   26.900  216.911   26.545  134.165   8.7947  136.932   8.4981 -2.766418 12.22963 
1 1 1    7  -21   25 o  183.098   9.4583  388.153   39.566  388.153   39.566   0.0000   0.0000  183.098   9.4583  ?   ?  0.000000 9.458291 
1 1 1    7  -21   26 o  248.477   10.841  716.578   61.605  716.578   61.605   0.0000   0.0000  248.477   10.841  ?   ?  0.000000 10.84119 
1 1 1    7  -21   27 o   86.274   5.9102   86.007   11.618   79.526   16.224   92.830   16.646   82.540   8.7049   89.325   8.2213 -6.785896 11.97356 
1 1 1    7  -21   28 o   82.652   5.8644   78.979   11.039   90.465   15.658   67.626   15.567   88.214   7.8239   75.946   9.1235 12.26820 12.01880 
1 1 1    7  -21   29 o  128.281   6.2039  189.897   18.190  175.639   25.410  204.884   26.051  122.877   9.0849  132.858   8.5997 -9.981895 12.50959 
1 1 1    7  -21   30 o  164.078   9.4959  313.142   35.565   0.0000   0.0000  313.142   35.565  ?   ?   164.078   9.4959 0.000000 9.495895 
1 1 1    7  -21   31 o  190.332   6.8796  418.589   29.968  392.451   42.322  444.874   42.441  183.432   10.103  195.524   9.4970 -12.09280 13.86628 
1 1 1    7  -21   32 o  176.320   6.7285  359.406   27.147  356.634   38.323  362.199   38.461  174.872   9.5963  176.248   9.5548 -1.376053 13.54189 
1 1 1    7  -21   33 o   51.544   9.1315   31.804   10.395   27.195   15.353   35.706   14.125   47.292   13.497   54.132   11.723 -6.840096 17.87728 
1 1 1    7  -21   34 o   83.472   9.6017   82.479   18.039   82.479   18.039   0.0000   0.0000   83.472   9.6017  ?   ?  0.000000 9.601695 
1 1 1    7  -21   35 o   18.930   8.3932  -2.3385   7.2406 -22.8051   9.9106   21.092   10.604   15.268   7.5622   41.492   10.979 -26.22437 13.33169 
1 1 1    7  -21   37 o   73.338   10.588   65.511   17.286   65.511   17.286   0.0000   0.0000   73.338   10.588  ?   ?  0.000000 10.58797 
1 1 1    7  -21   38 o   93.683   6.4868  103.057   13.845   71.367   19.979  132.337   19.204   75.682   11.908  105.593   7.9928 -29.91061 14.34197 
1 1 1    7  -21   39 o   13.709   6.6326 -10.0406   6.3770 -14.5890   9.6821  -6.5556   8.4750   16.972   8.2021   18.306   8.4851 -1.333820 11.80131 
1 1 1    7  -21   40 o   38.002   13.321   17.451   14.338   0.0000   0.0000   17.451   14.338  ?   ?    38.002   13.321 0.000000 13.32079 
1 1 1    7  -21   41 o   75.794   11.530   73.663   19.402   0.0000   0.0000   73.663   19.402  ?   ?    75.794   11.530 0.000000 11.52958 
1 1 1    7  -21   42 o  101.627   6.7670  123.700   15.676  133.217   21.012  111.755   23.540  103.883   8.9091   93.170   11.249 10.71343 14.34930 
1 1 1    7  -21   43 o   34.318   10.703   15.284   9.3304   29.572   12.398  -3.3811   14.170   46.879   11.600   25.391   11.462 21.48837 16.30749 
1 1 1    7  -21   44 o   31.819   10.221   12.998   8.4533   6.6401   12.234   18.806   11.694   28.606   11.715   37.351   12.023 -8.745798 16.78717 
1 1 1    7  -21   45 o   38.619   10.674   20.281   9.7652   35.136   13.152   2.0284   14.578   50.395   11.621   27.466   12.054 22.92877 16.74412 
1 1 1    7  -21   47 o   32.898   13.206   13.509   15.190   13.509   15.190   0.0000   0.0000   32.898   13.206  ?   ?  0.000000 13.20555 
1 1 1    7  -20    0 o  624.393   14.909  4487.98  213.402  4458.20  300.045  4518.48  303.577  620.630   21.120  624.786   21.226 -4.155884 29.94308 
1 1 1    7  -20    1 o  650.793   15.314  4875.66  228.476  4442.55  321.544  5317.33  324.708  619.218   22.690  678.053   20.915 -58.83484 30.85856 
1 1 1    7  -20    2 o  641.667   15.152  4738.67  222.878  4395.98  313.859  5087.27  316.552  616.193   22.255  663.330   20.843 -47.13745 30.49127 
1 1 1    7  -20    3 o  237.720   7.4969  649.009   40.804  742.555   57.152  551.750   58.275  254.124   9.8289  218.835   11.658 35.28844 15.24874 
1 1 1    7  -20    4 o  159.261   6.3756  291.395   23.230  311.951   32.560  270.082   33.153  164.640   8.6571  153.092   9.4933 11.54794 12.84794 
1 1 1    7  -20    5 o  267.320   11.267  822.293   68.890   0.0000   0.0000  822.293   68.890  ?   ?   267.320   11.267 0.000000 11.26685 
1 1 1    7  -20    6 o  378.074   14.060  1646.17  121.646   0.0000   0.0000  1646.17  121.646  ?   ?   378.074   14.060 0.000000 14.05979 
1 1 1    7  -20    7 o  457.202   11.411  2401.40  119.602  2529.36  168.753  2272.25  169.535  468.490   15.735  443.860   16.691 24.63028 22.93883 
1 1 1    7  -20    8 o  357.731   9.4553  1470.20   77.473  1386.23  109.233  1555.19  109.896  346.907   13.763  367.557   13.063 -20.65042 18.97524 
1 1 1    7  -20    9 f  745.639   24.851  6452.82  424.191  6452.82  424.191   0.0000   0.0000  745.639   24.851  ?   ?  0.000000 24.85080 
1 1 1    7  -20   10 f  412.738   10.521  1958.14   99.463  2010.46  140.497  1905.57  140.827  417.665   14.697  406.542   15.137 11.12332 21.09788 
1 1 1    7  -20   11 o  450.707   16.001  2343.75  165.063   0.0000   0.0000  2343.75  165.063  ?   ?   450.707   16.001 0.000000 16.00099 
1 1 1    7  -20   12 o  152.201   6.1885  266.191   21.547  290.393   30.482  242.018   30.464  158.822   8.4018  144.879   9.2202 13.94365 12.47408 
1 1 1    7  -20   13 o  199.498   9.5846  458.253   43.706  458.253   43.706   0.0000   0.0000  199.498   9.5846  ?   ?  0.000000 9.584551 
1 1 1    7  -20   14 o  215.592   9.9542  535.284   49.064  535.284   49.064   0.0000   0.0000  215.592   9.9542  ?   ?  0.000000 9.954242 
1 1 1    7  -20   15 o  257.713   7.6706  763.234   45.267  831.116   64.126  695.812   63.908  268.655   10.432  245.666   11.379 22.98843 15.43705 
1 1 1    7  -20   16 o  216.963   7.0369  540.971   34.954  544.982   49.468  536.970   49.396  217.486   9.9482  215.871   10.009 1.614746 14.11188 
1 1 1    7  -20   17 o   71.730   5.8172   59.431   9.4835   58.001   13.676   60.755   13.162   70.521   8.6396   72.276   8.0822 -1.754280 11.83070 
1 1 1    7  -20   18 o  291.729   8.2626  978.810   55.202  1033.25   78.179  924.682   77.957  299.285   11.416  282.998   12.044 16.28708 16.59442 
1 1 1    7  -20   19 o  208.207   9.7940  499.971   46.616   0.0000   0.0000  499.971   46.616  ?   ?   208.207   9.7940 0.000000 9.794024 
1 1 1    7  -20   20 o  141.882   8.6822  232.395   28.104   0.0000   0.0000  232.395   28.104  ?   ?   141.882   8.6822 0.000000 8.682165 
1 1 1    7  -20   21 o  133.617   6.0168  205.425   18.383  185.048   26.157  225.313   25.841  126.477   9.0817  139.742   8.1012 -13.26440 12.16993 
1 1 1    7  -20   22 o  179.256   6.5473  369.665   26.860  392.460   38.080  347.095   37.892  184.409   9.0353  173.322   9.5737 11.08719 13.16407 
1 1 1    7  -20   23 o  117.899   5.9275  160.065   15.969  129.234   22.446  191.667   22.725  105.495   9.3790  128.852   7.7288 -23.35720 12.15320 
1 1 1    7  -20   24 o  181.941   6.5778  381.034   27.390  390.004   38.807  372.130   38.665  183.700   9.2448  179.399   9.4346 4.300369 13.20904 
1 1 1    7  -20   25 o   94.010   5.8933  101.961   12.637   87.957   17.843  116.054   17.900   86.865   9.0948  100.087   7.8646 -13.22152 12.02361 
1 1 1    7  -20   26 o  241.740   10.670  677.454   58.985  677.454   58.985   0.0000   0.0000  241.740   10.670  ?   ?  0.000000 10.67000 
1 1 1    7  -20   27 o  117.217   8.4365  159.311   22.518  159.311   22.518   0.0000   0.0000  117.217   8.4365  ?   ?  0.000000 8.436485 
1 1 1    7  -20   28 o  235.675   7.4160  640.734   40.017  617.817   56.630  663.589   56.554  230.608   10.742  239.131   10.341 -8.522598 14.91033 
1 1 1    7  -20   29 o   37.001   7.8217   16.386   6.4268   17.834   9.0283   14.899   9.1506   38.537   10.099   35.569   10.500 2.968010 14.56863 
1 1 1    7  -20   30 o   88.987   6.3240   91.643   12.817   91.159   17.258   92.237   19.139   88.388   8.6269   88.737   9.5588 -0.3493729 12.87610 
1 1 1    7  -20   31 o  244.224   10.958  695.650   61.192   0.0000   0.0000  695.650   61.192  ?   ?   244.224   10.958 0.000000 10.95761 
1 1 1    7  -20   32 o  200.609   10.005  469.109   45.868   0.0000   0.0000  469.109   45.868  ?   ?   200.609   10.005 0.000000 10.00537 
1 1 1    7  -20   33 o   97.399   9.1056  111.118   20.096  111.118   20.096   0.0000   0.0000   97.399   9.1056  ?   ?  0.000000 9.105613 
1 1 1    7  -20   34 o  261.240   8.0082  792.669   47.903  818.969   67.613  766.164   67.877  263.896   11.202  254.973   11.643 8.923508 16.15694 
1 1 1    7  -20   35 o   98.956   9.5516  115.604   21.399   0.0000   0.0000  115.604   21.399  ?   ?    98.956   9.5516 0.000000 9.551625 
1 1 1    7  -20   36 o   51.584   8.4292   31.869   9.6239   41.741   13.353   21.198   13.883   58.682   10.302   41.950   13.051 16.73252 16.62694 
1 1 1    7  -20   37 o  100.080   6.6899  117.105   15.260  119.941   21.611  114.285   21.552  100.305   9.5119   97.800   9.7424 2.505035 13.61580 
1 1 1    7  -20   38 o  114.979   9.3728  158.008   24.491  158.008   24.491   0.0000   0.0000  114.979   9.3728  ?   ?  0.000000 9.372777 
1 1 1    7  -20   39 o   96.879   6.6560  110.456   14.692   89.688   20.609  131.918   20.951   85.454   10.758  104.936   8.7902 -19.48133 13.89275 
1 1 1    7  -20   40 o   26.788   9.7365   7.4487   7.7297   8.5183   9.4468   5.2820   13.446   28.946   10.723   29.765   12.246 -0.8186436 16.27706 
1 1 1    7  -20   41 o   22.955   10.439  -5.4370   12.018   0.0000   0.0000  -5.4370   12.018  ?   ?    22.955   10.439 0.000000 10.43926 
1 1 1    7  -20   42 o   55.643   13.183   41.783   16.556   0.0000   0.0000   41.783   16.556  ?   ?    55.643   13.183 0.000000 13.18270 
1 1 1    7  -20   43 o   77.247   10.660   76.602   18.374   0.0000   0.0000   76.602   18.374  ?   ?    77.247   10.660 0.000000 10.65980 
1 1 1    7  -20   44 o   33.020   12.741   12.192   13.656   0.0000   0.0000   12.192   13.656  ?   ?    33.020   12.741 0.000000 12.74069 
1 1 1    7  -20   45 o   40.694   10.376   22.113   9.7083   18.653   12.983   26.500   14.621   37.079   12.693   43.042   13.394 -5.962780 18.45274 
1 1 1    7  -20   46 o   62.807   8.3409   50.108   11.713   61.462   15.839   36.407   17.399   67.817   10.529   48.615   14.511 19.20199 17.92855 
1 1 1    7  -20   47 o   57.810   13.772   50.562   17.991   50.562   17.991   0.0000   0.0000   57.810   13.772  ?   ?  0.000000 13.77238 
1 1 1    7  -19    0 f  964.001   31.696 10823.19  699.503 10823.19  699.503   0.0000   0.0000  964.001   31.696  ?   ?  0.000000 31.69594 
1 1 1    7  -19    1 o  571.379   19.471  3766.50  254.669  3766.50  254.669   0.0000   0.0000  571.379   19.471  ?   ?  0.000000 19.47095 
1 1 1    7  -19    2 o  260.901   7.8017  781.569   46.609  759.326   64.885  805.283   66.997  256.934   11.042  264.607   11.069 -7.672760 15.63481 
1 1 1    7  -19    3 o  367.516   9.7020  1551.18   81.669  1584.02  114.555  1517.24  116.463  371.056   13.490  363.086   14.018 7.970398 19.45461 
1 1 1    7  -19    4 o  214.074   7.0506  526.195   34.554  556.536   48.200  494.116   49.561  220.011   9.5796  207.215   10.467 12.79594 14.18916 
1 1 1    7  -19    5 o  990.349   22.834 11317.88  518.405 11765.59  732.347 10868.25  733.926  1006.11   31.792  966.342   33.179 39.76477 45.95218 
1 1 1    7  -19    6 o  490.732   17.200  2774.31  193.192   0.0000   0.0000  2774.31  193.192  ?   ?   490.732   17.200 0.000000 17.19958 
1 1 1    7  -19    7 o  346.167   13.162  1378.67  104.261   0.0000   0.0000  1378.67  104.261  ?   ?   346.167   13.162 0.000000 13.16217 
1 1 1    7  -19    8 o  673.416   22.548  5239.94  347.600  5239.94  347.600   0.0000   0.0000  673.416   22.548  ?   ?  0.000000 22.54815 
1 1 1    7  -19    9 o  463.812   11.511  2470.45  122.394  2492.45  172.818  2448.30  173.364  465.160   16.231  460.988   16.431 4.171783 23.09623 
1 1 1    7  -19   10 o  240.898   7.3963  666.352   40.797  649.599   57.501  683.332   57.892  237.625   10.582  243.745   10.384 -6.119537 14.82634 
1 1 1    7  -19   11 o  624.196   21.102  4503.22  301.525   0.0000   0.0000  4503.22  301.525  ?   ?   624.196   21.102 0.000000 21.10224 
1 1 1    7  -19   12 o  243.219   7.4198  679.339   41.322  680.240   58.420  678.436   58.457  243.149   10.505  242.824   10.526 0.3250427 14.87169 
1 1 1    7  -19   13 o   81.965   5.8262   77.444   10.876   64.023   15.328   91.053   15.435   74.108   9.2212   88.749   7.6614 -14.64074 11.98861 
1 1 1    7  -19   14 o  216.811   7.0140  539.933   34.816  565.079   49.182  514.674   49.292  221.601   9.7048  211.422   10.200 10.17917 14.07936 
1 1 1    7  -19   15 o  153.072   8.8054  269.949   30.769  269.949   30.769   0.0000   0.0000  153.072   8.8054  ?   ?  0.000000 8.805401 
1 1 1    7  -19   16 o  224.383   10.111  579.806   51.876  579.806   51.876   0.0000   0.0000  224.383   10.111  ?   ?  0.000000 10.11100 
1 1 1    7  -19   17 o  469.178   11.634  2533.10  125.133  2592.16  177.011  2474.10  176.919  473.440   16.334  462.423   16.717 11.01697 23.37179 
1 1 1    7  -19   18 o  255.860   7.6388  752.455   44.755  730.175   63.309  774.714   63.278  251.662   11.000  259.282   10.669 -7.619507 15.32392 
1 1 1    7  -19   19 o  168.322   6.3868  325.695   24.600  314.063   34.793  337.322   34.787  165.019   9.2340  171.075   8.9007 -6.055725 12.82535 
1 1 1    7  -19   20 o  413.950   15.022  1984.38  142.315   0.0000   0.0000  1984.38  142.315  ?   ?   413.950   15.022 0.000000 15.02189 
1 1 1    7  -19   21 o  182.684   9.2852  384.980   38.758   0.0000   0.0000  384.980   38.758  ?   ?   182.684   9.2852 0.000000 9.285167 
1 1 1    7  -19   22 o  170.950   6.4227  336.121   25.125  311.082   35.493  361.271   35.572  164.111   9.4746  176.982   8.7951 -12.87190 12.92755 
1 1 1    7  -19   23 o  166.809   6.4007  320.108   24.431  309.150   34.595  331.010   34.505  163.593   9.2625  169.342   8.9198 -5.748886 12.85914 
1 1 1    7  -19   24 o  221.213   7.1389  563.181   36.155  594.287   51.265  532.400   50.998  226.832   9.8825  214.584   10.398 12.24828 14.34503 
1 1 1    7  -19   25 o  185.339   6.6375  395.403   28.156  373.671   39.750  417.287   39.888  179.734   9.6830  190.046   9.1828 -10.31224 13.34483 
1 1 1    7  -19   26 o  166.492   6.4307  319.184   24.498  327.152   34.668  311.236   34.624  168.194   9.0242  164.003   9.2467 4.190887 12.92044 
1 1 1    7  -19   27 o  139.477   8.6851  225.238   27.632  225.238   27.632   0.0000   0.0000  139.477   8.6851  ?   ?  0.000000 8.685053 
1 1 1    7  -19   28 o  254.773   10.986  753.566   64.016  753.566   64.016   0.0000   0.0000  254.773   10.986  ?   ?  0.000000 10.98647 
1 1 1    7  -19   29 o   52.774   6.6106   32.557   7.8227   26.011   11.071   39.084   11.055   46.467   10.625   57.556   8.6453 -11.08904 13.69802 
1 1 1    7  -19   30 o   96.193   5.9427  106.865   13.041   96.986   18.142  117.426   18.758   91.197   8.7862  100.525   8.2114 -9.328117 12.02600 
1 1 1    7  -19   31 o   27.914   9.1168   8.6832   6.7090   6.8370   8.1657   12.518   11.769   27.178   9.9869   34.611   12.073 -7.433498 15.66845 
1 1 1    7  -19   33 o  286.093   11.988  959.737   78.450   0.0000   0.0000  959.737   78.450  ?   ?   286.093   11.988 0.000000 11.98817 
1 1 1    7  -19   34 o  163.404   6.6512  308.871   24.863  305.960   34.686  311.948   35.658  161.901   9.3857  163.429   9.5594 -1.527176 13.39677 
1 1 1    7  -19   35 o  135.695   6.5900  213.405   20.438  211.422   28.933  215.381   28.875  134.282   9.4595  135.575   9.3478 -1.292633 13.29904 
1 1 1    7  -19   36 f   81.803   6.8095   78.099   12.654   81.280   17.492   74.608   18.328   82.817   9.3785   79.014   10.368 3.803276 13.98063 
1 1 1    7  -19   37 o  106.799   9.4978  135.321   23.011  135.321   23.011   0.0000   0.0000  106.799   9.4978  ?   ?  0.000000 9.497794 
1 1 1    7  -19   38 o   78.025   7.4690   71.849   13.197   88.658   17.923   51.947   19.503   86.139   9.2197   64.046   13.698 22.09273 16.51157 
1 1 1    7  -19   39 o  105.913   9.0039  134.115   21.654  134.115   21.654   0.0000   0.0000  105.913   9.0039  ?   ?  0.000000 9.003891 
1 1 1    7  -19   40 f   65.035   7.5404   50.552   11.034   39.902   15.505   61.479   15.706   55.793   12.440   70.810   9.9492 -15.01704 15.92898 
1 1 1    7  -19   41 o   54.478   8.4705   36.263   10.235   43.070   14.710   29.874   14.250   58.143   11.444   47.798   12.765 10.34549 17.14323 
1 1 1    7  -19   42 o   44.892   13.672   26.970   15.334   0.0000   0.0000   26.970   15.334  ?   ?    44.892   13.672 0.000000 13.67174 
1 1 1    7  -19   43 o   48.526   13.454   32.338   15.487   0.0000   0.0000   32.338   15.487  ?   ?    48.526   13.454 0.000000 13.45401 
1 1 1    7  -19   44 o   35.894   10.724   16.846   9.5002   22.350   12.606   9.6123   14.453   40.632   12.401   31.966   12.864 8.665577 17.86780 
1 1 1    7  -19   45 o   60.052   8.5009   45.209   11.376   45.088   15.361   45.357   16.930   57.653   12.013   56.894   13.231 0.7581139 17.87098 
1 1 1    7  -19   46 o   39.082   10.224   20.524   9.2639   33.424   13.224   8.0934   12.982   48.963   11.899   29.586   12.086 19.37723 16.96112 
1 1 1    7  -19   47 o   49.843   10.509   33.807   11.629   34.462   16.939   33.223   15.992   47.092   14.375   46.634   13.910 0.4577675 20.00323 
1 1 1    7  -19   48 o   41.526   14.133   26.747   16.094   26.747   16.094   0.0000   0.0000   41.526   14.133  ?   ?  0.000000 14.13314 
1 1 1    7  -18    0 o  978.586   32.060 11119.35  718.248 11119.35  718.248   0.0000   0.0000  978.586   32.060  ?   ?  0.000000 32.05993 
1 1 1    7  -18    1 o  321.280   12.406  1186.93   91.199  1186.93   91.199   0.0000   0.0000  321.280   12.406  ?   ?  0.000000 12.40575 
1 1 1    7  -18    2 o  682.821   22.800  5379.91  356.401  5379.91  356.401   0.0000   0.0000  682.821   22.800  ?   ?  0.000000 22.80034 
1 1 1    7  -18    3 o  1080.89   24.712 13477.68  612.335 13180.77  864.718 13776.31  867.232  1064.76   35.476  1088.87   34.787 -24.10742 49.68573 
1 1 1    7  -18    4 o  298.656   8.3770  1023.93   57.297  933.195   80.165  1118.69   81.924  284.844   12.306  311.983   11.474 -27.13919 16.82509 
1 1 1    7  -18    5 o  540.372   13.094  3352.97  162.204  3404.74  228.585  3300.47  230.205  543.753   18.364  535.294   18.789 8.458801 26.27271 
1 1 1    7  -18    6 o  168.865   6.4036  327.458   24.744  326.978   34.590  327.961   35.411  168.588   8.9825  168.828   9.1841 -0.2398987 12.84653 
1 1 1    7  -18    8 o  423.163   15.228  2060.36  147.479   0.0000   0.0000  2060.36  147.479  ?   ?   423.163   15.228 0.000000 15.22759 
1 1 1    7  -18    9 o  1041.04   23.835 12502.66  568.836 11924.35  804.086 13082.03  804.826  1012.48   34.694  1061.23   33.123 -48.74359 47.96674 
1 1 1    7  -18   10 o  426.917   15.311  2097.63  149.603   0.0000   0.0000  2097.63  149.603  ?   ?   426.917   15.311 0.000000 15.31090 
1 1 1    7  -18   11 o  412.657   10.494  1955.85   99.190  1918.65  140.055  1993.29  140.499  408.275   14.989  416.178   14.750 -7.903259 21.02934 
1 1 1    7  -18   12 o  354.503   9.3724  1443.23   76.101  1395.21  107.485  1491.50  107.761  348.193   13.491  360.067   13.077 -11.87408 18.78873 
1 1 1    7  -18   13 o  514.080   12.521  3036.38  147.564  3176.51  208.652  2896.14  208.721  524.956   17.362  501.086   18.200 23.86951 25.15326 
1 1 1    7  -18   14 o  212.608   6.9572  519.094   33.863  526.301   47.851  511.863   47.929  213.886   9.7850  210.913   9.9407 2.972900 13.94863 
1 1 1    7  -18   15 o  262.779   7.7491  793.086   46.630  807.740   65.964  778.448   65.927  264.943   10.884  260.067   11.083 4.875641 15.53382 
1 1 1    7  -18   16 o  374.664   13.864  1617.78  118.869  1617.78  118.869   0.0000   0.0000  374.664   13.864  ?   ?  0.000000 13.86360 
1 1 1    7  -18   17 o  228.737   10.202  602.405   53.363  602.405   53.363   0.0000   0.0000  228.737   10.202  ?   ?  0.000000 10.20234 
1 1 1    7  -18   18 o   70.577   5.9529   57.556   9.5418   67.387   13.501   47.746   13.487   76.211   7.8397   63.769   9.5166 12.44223 12.32985 
1 1 1    7  -18   19 o  377.014   9.8313  1635.20   84.898  1624.83  120.064  1645.57  120.064  375.116   13.986  377.524   13.897 -2.407776 19.71646 
1 1 1    7  -18   20 o  272.925   7.9361  856.388   49.601  834.529   70.092  878.315   70.200  268.982   11.393  276.001   11.118 -7.019043 15.91852 
1 1 1    7  -18   21 o  344.680   13.103  1372.81  103.346   0.0000   0.0000  1372.81  103.346  ?   ?   344.680   13.103 0.000000 13.10297 
1 1 1    7  -18   22 o  356.232   13.425  1468.05  109.435   0.0000   0.0000  1468.05  109.435  ?   ?   356.232   13.425 0.000000 13.42462 
1 1 1    7  -18   23 o  247.200   7.5310  703.012   42.628  756.924   60.407  649.533   60.164  256.110   10.310  237.084   11.100 19.02574 15.14964 
1 1 1    7  -18   24 o  215.978   7.0537  536.664   34.877  528.429   49.421  544.834   49.226  213.894   10.108  217.227   9.9113 -3.333344 14.15617 
1 1 1    7  -18   25 o  163.339   6.3527  307.001   23.742  297.837   33.487  316.264   33.667  160.543   9.1364  165.482   8.9075 -4.939651 12.76002 
1 1 1    7  -18   26 o  192.836   6.7521  428.069   29.803  415.837   42.155  440.293   42.140  189.618   9.7303  195.177   9.4462 -5.559219 13.56132 
1 1 1    7  -18   27 o  311.471   8.6749  1119.18   61.881  1092.42   87.445  1146.02   87.582  306.677   12.464  314.215   12.182 -7.537292 17.42846 
1 1 1    7  -18   28 o  116.643   5.9426  156.818   15.838  149.184   22.516  164.293   22.282  113.392   8.7291  119.106   8.2109 -5.714462 11.98399 
1 1 1    7  -18   29 o  232.714   10.457  628.259   55.642  628.259   55.642   0.0000   0.0000  232.714   10.457  ?   ?  0.000000 10.45652 
1 1 1    7  -18   30 o  112.234   6.0121  145.321   15.412  143.211   21.738  147.453   21.855  111.037   8.6069  112.693   8.5227 -1.656525 12.11262 
1 1 1    7  -18   31 o   23.708   8.7911   5.0226   6.3520   5.0226   6.3520   0.0000   0.0000   23.708   8.7911  ?   ?  0.000000 8.791124 
1 1 1    7  -18   32 o  138.359   6.3967  220.979   20.234  207.052   28.113  235.948   29.145  133.398   9.2505  142.504   8.9670 -9.106323 12.88326 
1 1 1    7  -18   33 o  108.448   9.3412  137.400   22.997   0.0000   0.0000  137.400   22.997  ?   ?   108.448   9.3412 0.000000 9.341248 
1 1 1    7  -18   34 o  158.280   9.3563  291.978   33.798   0.0000   0.0000  291.978   33.798  ?   ?   158.280   9.3563 0.000000 9.356279 
1 1 1    7  -18   35 o  109.779   6.4107  139.635   16.063  127.874   22.156  152.667   23.322  104.394   9.3571  114.234   8.9779 -9.840805 12.96761 
1 1 1    7  -18   36 o   49.799   7.9951   29.514   8.8186   26.002   12.720   32.766   12.237   46.065   11.946   51.933   10.637 -5.868664 15.99507 
1 1 1    7  -18   37 o   65.147   7.7317   50.087   11.322   63.313   16.363   37.937   15.683   72.697   10.090   55.321   12.643 17.37612 16.17567 
1 1 1    7  -18   38 o  244.259   7.8187  698.591   43.724  645.578   61.070  754.346   62.630  231.953   11.521  251.360   10.895 -19.40730 15.85658 
1 1 1    7  -18   39 o   19.141   8.6477  -3.9471   8.0849  -1.5421   10.484  -7.4763   12.700   23.461   10.261   23.260   10.637 0.2012367 14.77951 
1 1 1    7  -18   40 f   63.931   11.386   51.014   16.076   51.014   16.076   0.0000   0.0000   63.931   11.386  ?   ?  0.000000 11.38641 
1 1 1    7  -18   41 o   53.195   8.6014   34.555   10.131   29.581   13.041   42.126   16.090   47.987   11.911   57.117   12.624 -9.129997 17.35630 
1 1 1    7  -18   42 o   26.493   10.120   6.5203   8.5560   15.071   11.402  -4.5003   12.944   35.192   11.897   24.327   10.971 10.86511 16.18323 
1 1 1    7  -18   43 o   42.797   13.465   24.469   14.735   0.0000   0.0000   24.469   14.735  ?   ?    42.797   13.465 0.000000 13.46521 
1 1 1    7  -18   44 o   31.095   12.396   8.9998   13.291   0.0000   0.0000   8.9998   13.291  ?   ?    31.095   12.396 0.000000 12.39609 
1 1 1    7  -18   45 o   30.312   10.477   11.196   8.8530   24.589   11.833  -5.8336   13.343   42.654   11.735   23.679   10.856 18.97486 15.98609 
1 1 1    7  -18   46 f   55.190   8.3477   38.344   10.232   42.617   13.210   31.938   16.176   56.834   10.527   46.797   13.997 10.03727 17.51377 
1 1 1    7  -18   47 o   30.181   12.590   8.0501   14.488   8.0501   14.488   0.0000   0.0000   30.181   12.590  ?   ?  0.000000 12.59011 
1 1 1    7  -18   48 o   23.474   10.011   2.6022   9.4920   9.5549   14.101  -3.1578   12.835   30.510   12.545   23.590   10.751 6.920004 16.52201 
1 1 1    7  -17    0 o  621.519   14.833  4437.00  211.343  4419.75  297.059  4454.68  300.745  619.314   20.954  621.731   21.131 -2.417297 29.75881 
1 1 1    7  -17    1 o  243.994   7.5604  683.393   42.237  647.890   58.454  722.183   61.100  237.377   10.770  250.652   10.658 -13.27469 15.15166 
1 1 1    7  -17    2 o  880.916   28.896  8970.61  582.745  8970.61  582.745   0.0000   0.0000  880.916   28.896  ?   ?  0.000000 28.89570 
1 1 1    7  -17    3 o  234.853   10.281  634.004   55.216  634.004   55.216   0.0000   0.0000  234.853   10.281  ?   ?  0.000000 10.28073 
1 1 1    7  -17    4 o  413.319   10.556  1961.30   99.940  1981.74  140.419  1940.31  142.272  415.149   14.778  410.748   15.135 4.400513 21.15335 
1 1 1    7  -17    5 o  384.957   9.9812  1701.22   88.009  1678.82  123.674  1724.20  125.269  382.116   14.143  387.253   14.134 -5.137482 19.99497 
1 1 1    7  -17    6 f  695.675   23.155  5579.49  368.767  5579.49  368.767   0.0000   0.0000  695.675   23.155  ?   ?  0.000000 23.15537 
1 1 1    7  -17    7 o  788.918   18.321  7155.38  331.341  7125.54  467.995  7185.37  469.181  785.655   26.020  788.959   25.976 -3.304382 36.76713 
1 1 1    7  -17    8 o  430.447   15.425  2131.12  151.967   0.0000   0.0000  2131.12  151.967  ?   ?   430.447   15.425 0.000000 15.42530 
1 1 1    7  -17    9 o  960.627   31.443 10687.82  691.495   0.0000   0.0000 10687.82  691.495  ?   ?   960.627   31.443 0.000000 31.44276 
1 1 1    7  -17   10 o  654.398   21.961  4937.58  328.991   0.0000   0.0000  4937.58  328.991  ?   ?   654.398   21.961 0.000000 21.96132 
1 1 1    7  -17   11 o  228.177   7.1833  597.693   37.528  653.237   52.973  541.731   53.172  238.411   9.7127  217.004   10.722 21.40723 14.46696 
1 1 1    7  -17   12 o  168.359   6.3270  325.498   24.376  337.014   34.303  313.751   34.645  171.173   8.7709  165.114   9.1892 6.059143 12.70313 
1 1 1    7  -17   13 o  623.071   14.778  4461.64  211.086  4385.70  298.426  4537.68  298.615  616.537   21.146  627.207   20.797 -10.66986 29.65907 
1 1 1    7  -17   14 o  211.460   6.9287  513.417   33.542  484.536   47.353  542.502   47.519  205.216   10.097  217.211   9.5665 -11.99535 13.90896 
1 1 1    7  -17   15 o   76.091   5.8798   66.794   10.177   57.866   14.334   75.869   14.451   70.428   9.0900   80.937   7.8886 -10.50934 12.03570 
1 1 1    7  -17   16 o  370.964   9.6922  1580.98   82.353  1568.59  116.451  1593.38  116.479  369.075   13.788  371.997   13.682 -2.922119 19.42422 
1 1 1    7  -17   17 o  713.113   23.853  5900.61  389.396  5900.61  389.396   0.0000   0.0000  713.113   23.853  ?   ?  0.000000 23.85317 
1 1 1    7  -17   18 o  440.651   15.702  2240.90  158.365  2240.90  158.365   0.0000   0.0000  440.651   15.702  ?   ?  0.000000 15.70224 
1 1 1    7  -17   19 o  198.832   6.7592  454.211   30.764  446.007   43.422  462.479   43.593  196.785   9.6550  200.407   9.5158 -3.622864 13.55611 
1 1 1    7  -17   20 o  407.296   10.413  1908.86   97.146  1809.91  137.345  2007.92  137.427  395.728   15.168  417.010   14.397 -21.28177 20.91263 
1 1 1    7  -17   21 f  434.398   10.963  2173.17  109.085  2228.14  154.261  2118.18  154.277  438.875   15.356  427.791   15.758 11.08411 22.00328 
1 1 1    7  -17   22 o  246.442   10.655  700.472   60.056   0.0000   0.0000  700.472   60.056  ?   ?   246.442   10.655 0.000000 10.65540 
1 1 1    7  -17   23 o  393.466   14.455  1792.99  130.159   0.0000   0.0000  1792.99  130.159  ?   ?   393.466   14.455 0.000000 14.45459 
1 1 1    7  -17   24 o  272.728   7.9543  855.916   49.679  916.084   70.258  795.753   70.255  281.684   10.901  262.354   11.711 19.33020 15.99891 
1 1 1    7  -17   25 o  190.983   6.7090  419.607   29.327  455.432   41.523  383.946   41.428  198.678   9.1412  182.268   9.9526 16.41002 13.51353 
1 1 1    7  -17   26 o  133.200   6.0368  204.228   18.386  188.823   26.098  219.406   25.906  127.730   8.9698  137.829   8.2365 -10.09917 12.17773 
1 1 1    7  -17   27 o  192.951   6.7435  428.593   29.782  422.678   42.032  434.558   42.207  191.184   9.6210  193.876   9.5255 -2.691452 13.53882 
1 1 1    7  -17   28 o  118.218   5.9764  161.038   16.144  168.967   22.850  153.135   22.813  120.812   8.3007  114.924   8.7241 5.888451 12.04212 
1 1 1    7  -17   29 o  101.837   8.3106  120.357   19.233   0.0000   0.0000  120.357   19.233  ?   ?   101.837   8.3106 0.000000 8.310573 
1 1 1    7  -17   30 o  265.767   11.246  820.694   68.361  820.694   68.361   0.0000   0.0000  265.767   11.246  ?   ?  0.000000 11.24579 
1 1 1    7  -17   31 o  150.950   8.9376  264.220   30.790  264.220   30.790   0.0000   0.0000  150.950   8.9376  ?   ?  0.000000 8.937615 
1 1 1    7  -17   32 o   86.204   5.9432   85.918   11.673   83.215   16.137   88.885   16.906   84.454   8.4484   87.292   8.5580 -2.837402 12.02563 
1 1 1    7  -17   33 o  314.230   12.652  1156.47   90.951   0.0000   0.0000  1156.47   90.951  ?   ?   314.230   12.652 0.000000 12.65171 
1 1 1    7  -17   34 o  276.959   11.760  898.089   74.494   0.0000   0.0000  898.089   74.494  ?   ?   276.959   11.760 0.000000 11.75973 
1 1 1    7  -17   35 o  152.621   9.4747  271.882   32.986   0.0000   0.0000  271.882   32.986  ?   ?   152.621   9.4747 0.000000 9.474668 
1 1 1    7  -17   36 o   49.765   8.3728   29.525   9.2131   20.496   12.348   40.864   13.837   41.325   12.197   58.186   10.770 -16.86106 16.27159 
1 1 1    7  -17   37 o  105.038   6.6831  128.307   16.009  133.153   22.585  123.414   22.696  106.289   9.3646  102.161   9.8114 4.128181 13.56317 
1 1 1    7  -17   38 o   57.766   8.7563   39.935   11.233   39.085   15.060   41.001   16.863   56.211   12.049   57.306   13.120 -1.095222 17.81316 
1 1 1    7  -17   39 o  206.339   7.5572  498.863   35.687  503.594   51.447  494.475   49.545  204.856   10.995  203.252   10.671 1.603348 15.32174 
1 1 1    7  -17   40 o   65.319   7.7346   50.833   11.357   59.800   14.875   38.301   17.586   70.296   9.4716   54.485   14.004 15.81140 16.90618 
1 1 1    7  -17   41 o   98.479   9.6535  117.553   21.514  117.553   21.514   0.0000   0.0000   98.479   9.6535  ?   ?  0.000000 9.653518 
1 1 1    7  -17   42 o   84.641   6.7405   84.913   12.971   90.575   17.759   78.439   18.990   86.294   9.1146   79.393   10.707 6.901077 14.06090 
1 1 1    7  -17   43 o   84.884   7.1655   86.256   13.813   83.400   18.809   89.601   20.353   81.686   10.271   84.369   10.768 -2.682587 14.88078 
1 1 1    7  -17   44 o   75.993   11.439   74.706   19.310   0.0000   0.0000   74.706   19.310  ?   ?    75.993   11.439 0.000000 11.43895 
1 1 1    7  -17   45 o   40.357   13.440   22.054   14.555   0.0000   0.0000   22.054   14.555  ?   ?    40.357   13.440 0.000000 13.43954 
1 1 1    7  -17   46 f   29.823   10.413   10.817   8.7565   1.2992   11.559   23.634   13.414   25.110   10.881   41.295   12.826 -16.18508 16.81942 
1 1 1    7  -17   47 o   27.375   10.760   7.5288   9.8842   13.670   14.755   2.5296   13.313   33.712   13.178   26.823   11.650 6.889814 17.58881 
1 1 1    7  -17   48 o   47.840   10.468   31.143   11.161   19.298   16.097   42.110   15.488   36.950   13.934   53.891   12.739 -16.94097 18.88003 
1 1 1    7  -17   49 o   16.328   7.8396 -10.2395   8.5114  -5.0215   12.753 -14.4301   11.429   22.783   10.506   18.412   8.9011 4.370626 13.76996 
1 1 1    7  -16    0 o  822.262   19.038  7772.45  358.865  7533.92  505.675  8014.47  509.369  807.842   27.345  833.373   26.697 -25.53088 38.21564 
1 1 1    7  -16    1 o  658.488   15.640  4979.60  236.093  5083.71  332.228  4873.38  335.571  664.379   21.843  650.373   22.541 14.00555 31.38829 
1 1 1    7  -16    2 o  757.245   17.639  6588.36  306.212  6428.54  431.615  6750.33  434.497  746.651   25.253  765.211   24.802 -18.55981 35.39508 
1 1 1    7  -16    3 o  429.982   15.333  2125.65  150.893  2125.65  150.893   0.0000   0.0000  429.982   15.333  ?   ?  0.000000 15.33259 
1 1 1    7  -16    4 o  682.931   22.762  5372.73  355.866  5372.73  355.866   0.0000   0.0000  682.931   22.762  ?   ?  0.000000 22.76242 
1 1 1    7  -16    5 o  488.677   16.988  2746.51  190.017  2746.51  190.017   0.0000   0.0000  488.677   16.988  ?   ?  0.000000 16.98761 
1 1 1    7  -16    6 o  986.300   22.685 11194.14  512.906 11701.97  724.581 10684.13  726.139  1006.13   31.453  960.917   33.013 45.21136 45.59773 
1 1 1    7  -16    7 o  830.031   19.207  7919.51  365.469  7912.46  516.160  7926.60  517.544  828.031   27.229  828.761   27.278 -0.7301025 38.54216 
1 1 1    7  -16    8 o  1305.30   42.411 19827.90  1267.38   0.0000   0.0000 19827.90  1267.38  ?   ?   1305.30   42.411 0.000000 42.41053 
1 1 1    7  -16    9 o  363.380   9.5305  1515.69   79.323  1473.68  111.742  1558.36  112.623  358.034   13.639  368.213   13.364 -10.17929 19.09539 
1 1 1    7  -16   10 o  748.891   24.821  6468.98  425.530   0.0000   0.0000  6468.98  425.530  ?   ?   748.891   24.821 0.000000 24.82066 
1 1 1    7  -16   11 o  200.760   9.6421  463.426   44.246   0.0000   0.0000  463.426   44.246  ?   ?   200.760   9.6421 0.000000 9.642056 
1 1 1    7  -16   12 o  130.323   5.9068  195.139   17.601  183.239   24.867  207.087   24.917  126.096   8.6548  134.125   8.1421 -8.028481 11.88273 
1 1 1    7  -16   13 f  909.669   20.959  9527.47  437.069  9977.23  618.001  9077.40  618.215  928.539   29.069  885.206   30.510 43.33313 42.14102 
1 1 1    7  -16   14 o  102.042   5.7929  119.781   13.495  114.807   19.009  124.836   19.163   99.689   8.3956  104.008   8.1010 -4.318619 11.66675 
1 1 1    7  -16   15 o  255.999   7.6066  752.378   44.591  751.841   62.992  752.917   63.130  255.704   10.770  255.886   10.786 -0.1819916 15.24259 
1 1 1    7  -16   16 o  485.392   11.925  2705.86  132.696  2577.04  187.573  2834.91  187.749  472.871   17.333  496.115   16.531 -23.24359 23.95203 
1 1 1    7  -16   17 o  388.234   10.022  1731.55   89.120  1763.83  126.023  1699.27  126.045  391.413   14.068  384.141   14.338 7.272675 20.08702 
1 1 1    7  -16   18 o  489.389   17.088  2763.44  191.413  2763.44  191.413   0.0000   0.0000  489.389   17.088  ?   ?  0.000000 17.08778 
1 1 1    7  -16   19 o  432.572   15.471  2158.70  153.171  2158.70  153.171   0.0000   0.0000  432.572   15.471  ?   ?  0.000000 15.47097 
1 1 1    7  -16   20 o  365.944   9.6110  1539.62   80.557  1563.33  113.897  1515.89  113.954  368.212   13.516  362.540   13.736 5.672577 19.27081 
1 1 1    7  -16   21 o  205.238   6.8559  484.023   32.212  490.570   45.597  477.501   45.511  206.371   9.6649  203.586   9.7801 2.785675 13.74994 
1 1 1    7  -16   22 o   97.862   5.8207  110.287   12.999  114.725   18.362  105.828   18.405   99.606   8.1118   95.597   8.4864 4.008949 11.73970 
1 1 1    7  -16   23 o  299.769   8.4148  1033.63   57.770  1033.45   81.708  1033.81   81.690  299.213   11.936  299.267   11.931 -0.5355835E-01 16.87652 
1 1 1    7  -16   24 o  198.012   9.6326  452.300   43.594   0.0000   0.0000  452.300   43.594  ?   ?   198.012   9.6326 0.000000 9.632606 
1 1 1    7  -16   25 o  281.666   8.1113  913.057   52.321  971.623   74.045  854.655   73.940  290.051   11.157  271.863   11.893 18.18820 16.30667 
1 1 1    7  -16   26 o  350.928   9.3801  1419.39   75.393  1424.11  106.605  1414.66  106.640  350.545   13.290  349.363   13.340 1.182190 18.82991 
1 1 1    7  -16   27 o  329.767   8.9903  1253.64   67.901  1267.08   96.010  1240.19   96.043  330.598   12.692  327.025   12.836 3.573517 18.05122 
1 1 1    7  -16   28 o  154.750   6.2826  275.709   22.242  278.742   31.428  272.665   31.481  155.263   8.8666  153.538   8.9833 1.725067 12.62206 
1 1 1    7  -16   29 o  257.492   7.7527  764.304   45.711  786.998   64.588  741.530   64.702  260.592   10.835  252.846   11.190 7.745575 15.57648 
1 1 1    7  -16   30 o  199.462   9.7590  460.942   44.488  460.942   44.488   0.0000   0.0000  199.462   9.7590  ?   ?  0.000000 9.759037 
1 1 1    7  -16   31 o  242.925   10.683  685.198   59.345  685.198   59.345   0.0000   0.0000  242.925   10.683  ?   ?  0.000000 10.68262 
1 1 1    7  -16   33 o  204.312   7.0105  481.779   32.787  501.438   46.372  462.127   46.364  207.780   9.7626  199.336   10.180 8.443985 14.10438 
1 1 1    7  -16   34 o  111.433   6.2873  143.525   15.996  130.159   21.828  159.029   23.509  105.603   9.1055  116.859   8.8411 -11.25675 12.69150 
1 1 1    7  -16   35 o  112.268   9.2950  147.279   23.708   0.0000   0.0000  147.279   23.708  ?   ?   112.268   9.2950 0.000000 9.295018 
1 1 1    7  -16   36 o   42.199   13.845   20.425   15.465   0.0000   0.0000   20.425   15.465  ?   ?    42.199   13.845 0.000000 13.84515 
1 1 1    7  -16   37 o   68.598   7.2268   55.118   11.194   48.128   14.011   67.455   18.613   63.416   9.9661   74.973   11.170 -11.55751 14.96991 
1 1 1    7  -16   38 o  107.622   6.6551  134.814   16.339  129.058   21.947  141.972   24.473  104.550   9.2522  109.484   9.8562 -4.933182 13.51846 
1 1 1    7  -16   39 o  182.109   7.3807  387.616   30.749  394.267   44.860  381.721   42.230  181.676   10.820  179.073   10.331 2.603531 14.96006 
1 1 1    7  -16   40 o  156.680   9.6062  292.731   34.338  292.731   34.338   0.0000   0.0000  156.680   9.6062  ?   ?  0.000000 9.606232 
1 1 1    7  -16   41 o   69.637   7.7558   57.842   12.171   66.489   16.692   48.026   17.785   73.763   10.140   61.267   13.062 12.49534 16.53577 
1 1 1    7  -16   42 o   68.338   10.983   58.344   16.623   58.344   16.623   0.0000   0.0000   68.338   10.983  ?   ?  0.000000 10.98260 
1 1 1    7  -16   43 o   60.589   8.2587   44.717   11.173   58.710   15.192   28.230   16.490   68.733   9.9287   46.028   14.208 22.70500 17.33324 
1 1 1    7  -16   44 o   59.752   11.531   46.381   15.223   46.381   15.223   0.0000   0.0000   59.752   11.531  ?   ?  0.000000 11.53130 
1 1 1    7  -16   45 o   79.214   11.276   81.329   19.899   0.0000   0.0000   81.329   19.899  ?   ?    79.214   11.276 0.000000 11.27579 
1 1 1    7  -16   46 o   29.586   12.048   7.2882   12.848   0.0000   0.0000   7.2882   12.848  ?   ?    29.586   12.048 0.000000 12.04771 
1 1 1    7  -16   47 o   80.221   7.7811   79.611   14.130   80.849   20.167   78.417   19.804   77.473   11.721   76.311   11.693 1.161758 16.55593 
1 1 1    7  -16   48 o   17.433   8.2730  -8.7948   8.9146   5.7531   13.337 -20.5431   11.985   28.303   11.960   17.547   8.6190 10.75600 14.74176 
1 1 1    7  -16   49 f   65.034   13.023   61.279   18.738   0.0000   0.0000   61.279   18.738  ?   ?    65.034   13.023 0.000000 13.02319 
1 1 1    7  -15    0 o  102.671   5.9846  121.269   14.025  129.221   19.010  111.772   20.775  105.861   7.8902   98.277   9.3331 7.583618 12.22141 
1 1 1    7  -15    1 f   52.190   6.1945   31.668   7.2668   31.744   9.9494   31.581   10.639   51.915   8.6652   51.685   9.3219 0.2297440 12.72727 
1 1 1    7  -15    2 o  423.165   10.767  2055.49  104.365  1989.45  146.311  2123.90  148.911  415.992   15.369  429.856   15.135 -13.86411 21.57014 
1 1 1    7  -15    3 o  633.320   15.020  4604.51  218.070  4530.92  307.167  4679.30  309.642  627.382   21.388  637.606   21.214 -10.22400 30.12440 
1 1 1    7  -15    4 o   84.017   7.9517   81.669   15.133   81.669   15.133   0.0000   0.0000   84.017   7.9517  ?   ?  0.000000 7.951715 
1 1 1    7  -15    5 o  856.786   28.089  8468.48  550.954  8468.48  550.954   0.0000   0.0000  856.786   28.089  ?   ?  0.000000 28.08869 
1 1 1    7  -15    6 o  680.125   22.662  5326.67  352.835  5326.67  352.835   0.0000   0.0000  680.125   22.662  ?   ?  0.000000 22.66161 
1 1 1    7  -15    7 o  621.005   20.974  4438.96  298.155   0.0000   0.0000  4438.96  298.155  ?   ?   621.005   20.974 0.000000 20.97357 
1 1 1    7  -15    8 o  491.966   12.065  2777.08  136.064  2810.72  191.894  2743.07  192.958  494.398   16.956  488.376   17.262 6.021973 24.19699 
1 1 1    7  -15    9 o  709.470   16.614  5781.12  270.210  5901.47  381.649  5660.16  382.623  715.748   23.291  700.860   23.849 14.88721 33.33532 
1 1 1    7  -15   10 o  869.592   20.099  8694.08  400.677  9291.27  566.252  8095.25  567.033  897.346   27.559  837.112   29.594 60.23425 40.43928 
1 1 1    7  -15   11 o  837.564   27.539  8097.42  528.044   0.0000   0.0000  8097.42  528.044  ?   ?   837.564   27.539 0.000000 27.53872 
1 1 1    7  -15   12 o  467.534   16.426  2514.16  175.785   0.0000   0.0000  2514.16  175.785  ?   ?   467.534   16.426 0.000000 16.42646 
1 1 1    7  -15   13 o  307.418   8.4978  1084.76   59.830  1129.79   84.460  1039.41   84.764  313.542   11.771  300.681   12.323 12.86087 17.04206 
1 1 1    7  -15   14 o  326.196   8.8273  1221.42   65.949  1105.47   93.074  1338.32   93.458  310.026   13.125  341.260   11.965 -31.23346 17.76047 
1 1 1    7  -15   15 o  592.507   14.128  4032.33  191.893  3984.23  271.264  4080.51  271.492  587.992   20.154  595.097   19.929 -7.104858 28.34343 
1 1 1    7  -15   16 o  640.981   15.149  4721.76  222.597  4463.04  314.670  4980.91  314.929  621.864   22.108  657.223   20.929 -35.35907 30.44347 
1 1 1    7  -15   17 o  304.336   8.4540  1063.44   58.924  1132.05   83.286  994.682   83.378  313.779   11.598  294.029   12.398 19.74991 16.97710 
1 1 1    7  -15   18 o  395.823   10.164  1799.84   92.151  1731.65  130.234  1868.20  130.408  387.778   14.677  402.863   14.142 -15.08551 20.38157 
1 1 1    7  -15   19 o  308.022   12.089  1092.04   85.200  1092.04   85.200   0.0000   0.0000  308.022   12.089  ?   ?  0.000000 12.08938 
1 1 1    7  -15   20 o  313.140   12.227  1129.24   87.603  1129.24   87.603   0.0000   0.0000  313.140   12.227  ?   ?  0.000000 12.22689 
1 1 1    7  -15   21 o  191.708   6.6691  422.240   29.265  419.311   41.338  425.183   41.435  190.814   9.4800  192.153   9.4353 -1.338837 13.37513 
1 1 1    7  -15   22 o  371.835   9.7257  1590.28   82.832  1489.18  117.047  1691.70  117.236  359.095   14.247  382.935   13.375 -23.84015 19.54148 
1 1 1    7  -15   23 o  287.747   8.1892  952.001   53.965  934.129   76.238  969.948   76.398  284.570   11.711  290.014   11.514 -5.443817 16.42357 
1 1 1    7  -15   24 o  470.684   11.691  2553.01  126.147  2504.53  178.368  2601.53  178.430  464.591   16.775  473.620   16.459 -9.029388 23.50091 
1 1 1    7  -15   25 o   78.838   8.4102   72.272   14.966   0.0000   0.0000   72.272   14.966  ?   ?    78.838   8.4102 0.000000 8.410249 
1 1 1    7  -15   26 o  199.396   9.6566  458.914   44.009   0.0000   0.0000  458.914   44.009  ?   ?   199.396   9.6566 0.000000 9.656590 
1 1 1    7  -15   27 o  322.383   8.8549  1197.42   65.380  1229.93   92.422  1164.86   92.499  325.937   12.392  317.093   12.751 8.844360 17.78036 
1 1 1    7  -15   28 o   77.581   5.8922   69.538   10.401   70.436   14.697   68.638   14.721   77.771   8.3752   76.741   8.5109 1.030807 11.94066 
1 1 1    7  -15   29 o   46.763   8.9786   26.052   9.2753   26.052   9.2753   0.0000   0.0000   46.763   8.9786  ?   ?  0.000000 8.978614 
1 1 1    7  -15   30 o   64.840   5.8828   48.721   8.6491   39.614   12.138   58.116   12.328   57.837   9.4827   70.614   7.7424 -12.77717 12.24199 
1 1 1    7  -15   31 o  208.441   9.9901  503.661   47.598   0.0000   0.0000  503.661   47.598  ?   ?   208.441   9.9901 0.000000 9.990103 
1 1 1    7  -15   32 o  116.413   8.5127  157.276   22.561  157.276   22.561   0.0000   0.0000  116.413   8.5127  ?   ?  0.000000 8.512657 
1 1 1    7  -15   33 o  229.109   10.441  610.075   54.694  610.075   54.694   0.0000   0.0000  229.109   10.441  ?   ?  0.000000 10.44093 
1 1 1    7  -15   34 o   97.992   6.1195  110.997   13.678  113.246   19.634  108.877   19.066   98.551   8.7825   96.632   8.6999 1.919044 12.36207 
1 1 1    7  -15   35 o  207.494   7.1815  497.628   34.109  458.307   47.312  540.182   49.218  198.191   10.450  215.367   9.9961 -17.17616 14.46127 
1 1 1    7  -15   36 o   84.778   6.9469   83.560   13.383   71.128   17.451  101.312   20.853   77.536   10.054   92.775   9.9607 -15.23920 14.15282 
1 1 1    7  -15   37 o  157.900   9.9062  292.248   35.678   0.0000   0.0000  292.248   35.678  ?   ?   157.900   9.9062 0.000000 9.906228 
1 1 1    7  -15   38 o  146.275   6.4950  248.182   21.725  231.165   29.822  267.427   31.714  140.278   9.3265  150.967   9.2075 -10.68889 13.10574 
1 1 1    7  -15   39 o   78.747   6.8237   72.582   12.197   58.140   16.583   89.604   18.002   69.290   10.791   86.883   9.1770 -17.59267 14.16550 
1 1 1    7  -15   40 o   76.640   7.1691   69.162   12.450   67.060   17.613   71.261   17.599   74.298   10.645   76.777   10.255 -2.479393 14.78121 
1 1 1    7  -15   41 o   34.385   9.9862   14.486   8.3355   21.278   10.576   3.3459   13.544   41.253   10.987   29.089   12.157 12.16385 16.38600 
1 1 1    7  -15   42 o   44.391   9.9405   24.619   9.8638   18.220   13.385   32.226   14.592   38.675   12.888   49.986   12.708 -11.31141 18.09975 
1 1 1    7  -15   43 o   77.519   10.212   74.372   17.706   74.372   17.706   0.0000   0.0000   77.519   10.212  ?   ?  0.000000 10.21158 
1 1 1    7  -15   44 o   48.131   9.4566   29.132   10.062   10.908   13.650   50.818   14.890   32.938   12.730   63.311   10.636 -30.37297 16.58857 
1 1 1    7  -15   45 o  102.283   6.8481  125.291   15.965  137.255   21.805  111.467   23.439  105.376   9.1161   93.219   11.192 12.15666 14.43444 
1 1 1    7  -15   46 o   44.044   13.424   26.856   14.779   0.0000   0.0000   26.856   14.779  ?   ?    44.044   13.424 0.000000 13.42382 
1 1 1    7  -15   47 o   33.532   12.734   13.318   13.498   0.0000   0.0000   13.318   13.498  ?   ?    33.532   12.734 0.000000 12.73420 
1 1 1    7  -15   48 o   54.977   9.6081   39.486   11.669   32.284   16.813   46.179   16.208   46.248   14.358   57.055   12.717 -10.80745 19.18016 
1 1 1    7  -15   49 o   58.671   13.688   51.069   18.071   51.069   18.071   0.0000   0.0000   58.671   13.688  ?   ?  0.000000 13.68782 
1 1 1    7  -14    0 o  113.926   6.0615  149.226   15.774  142.813   21.546  156.633   23.156  111.271   8.5111  116.543   8.7307 -5.272102 12.19276 
1 1 1    7  -14    1 o  662.023   15.653  5031.48  237.556  4929.57  334.388  5135.32  337.544  654.379   22.323  667.942   22.074 -13.56342 31.39443 
1 1 1    7  -14    2 o  524.605   12.723  3157.77  153.005  2898.75  214.964  3423.74  217.829  501.983   18.713  545.729   17.434 -43.74551 25.57562 
1 1 1    7  -14    3 o  186.232   9.3035  398.744   39.593  398.744   39.593   0.0000   0.0000  186.232   9.3035  ?   ?  0.000000 9.303454 
1 1 1    7  -14    4 o  286.543   8.2033  942.297   53.831  893.128   75.262  993.796   77.025  278.768   11.804  294.108   11.446 -15.33957 16.44204 
1 1 1    7  -14    5 o  717.157   16.820  5905.80  276.526  6061.19  390.207  5749.03  391.933  725.535   23.492  706.481   24.236 19.05402 33.75236 
1 1 1    7  -14    7 o  214.087   9.7916  526.774   47.928  526.774   47.928   0.0000   0.0000  214.087   9.7916  ?   ?  0.000000 9.791595 
1 1 1    7  -14    8 o  327.530   8.8858  1231.17   66.657  1252.01   93.720  1209.82   94.825  330.099   12.407  324.458   12.774 5.641388 17.80720 
1 1 1    7  -14    9 o  835.338   19.376  8018.40  371.052  8726.14  524.261  7308.03  525.233  870.109   26.313  795.749   28.840 74.35992 39.04017 
1 1 1    7  -14   10 o  468.407   11.570  2517.20  124.244  2508.10  175.275  2526.38  176.143  467.057   16.395  468.756   16.417 -1.698853 23.20180 
1 1 1    7  -14   11 o  725.212   16.949  6040.72  281.781  6264.39  398.125  5816.20  398.874  737.438   23.581  710.394   24.529 27.04407 34.02553 
1 1 1    7  -14   12 o  693.020   23.092  5532.95  366.349   0.0000   0.0000  5532.95  366.349  ?   ?   693.020   23.092 0.000000 23.09173 
1 1 1    7  -14   13 o  227.089   10.130  592.749   52.604   0.0000   0.0000  592.749   52.604  ?   ?   227.089   10.130 0.000000 10.13027 
1 1 1    7  -14   14 o  671.691   15.797  5182.15  243.252  5349.60  343.852  5014.40  344.167  681.437   22.040  659.602   22.795 21.83447 31.70797 
1 1 1    7  -14   15 o  188.645   6.5782  408.561   28.404  381.876   39.960  435.812   40.382  182.199   9.6011  194.708   9.0720 -12.50914 13.20918 
1 1 1    7  -14   16 o  585.389   13.968  3935.51  187.444  3627.19  264.916  4244.62  265.257  560.975   20.635  607.139   19.082 -46.16431 28.10551 
1 1 1    7  -14   17 o  281.902   8.0563  912.292   52.010  970.388   73.484  853.975   73.623  290.557   11.052  272.487   11.814 18.06982 16.17809 
1 1 1    7  -14   18 o  216.619   7.0040  538.745   34.735  552.072   49.054  525.343   49.193  219.113   9.7905  213.712   10.069 5.401321 14.04437 
1 1 1    7  -14   19 o  524.317   12.726  3158.64  152.968  3154.30  216.262  3162.98  216.399  523.015   18.064  523.737   18.051 -0.7221680 25.53702 
1 1 1    7  -14   20 o  120.971   5.9148  168.243   16.353  166.387   23.077  170.115   23.177  120.112   8.4348  121.462   8.3750 -1.349869 11.88636 
1 1 1    7  -14   21 o  358.846   13.418  1483.77  110.190  1483.77  110.190   0.0000   0.0000  358.846   13.418  ?   ?  0.000000 13.41843 
1 1 1    7  -14   22 o  106.098   8.2949  130.041   20.015  130.041   20.015   0.0000   0.0000  106.098   8.2949  ?   ?  0.000000 8.294933 
1 1 1    7  -14   23 o  103.327   5.7790  122.882   13.634  116.901   19.422  128.694   19.144  100.522   8.5081  105.561   7.9700 -5.038704 11.65798 
1 1 1    7  -14   24 o  108.917   5.7726  136.517   14.362  117.704   20.263  155.508   20.359  100.811   8.8578  116.104   7.6926 -15.29262 11.73190 
1 1 1    7  -14   25 o   51.625   6.1665   31.029   7.1537   43.457   9.8585   17.207   10.397   61.093   7.1758   38.296   11.162 22.79694 13.26918 
1 1 1    7  -14   26 o  226.999   10.255  594.698   53.229   0.0000   0.0000  594.698   53.229  ?   ?   226.999   10.255 0.000000 10.25532 
1 1 1    7  -14   27 o  199.365   9.6968  458.875   44.185   0.0000   0.0000  458.875   44.185  ?   ?   199.365   9.6968 0.000000 9.696781 
1 1 1    7  -14   28 o  186.732   9.4430  402.771   40.292  402.771   40.292   0.0000   0.0000  186.732   9.4430  ?   ?  0.000000 9.443008 
1 1 1    7  -14   29 o   23.172   7.7338   5.8165   4.8194   11.099   6.7419   0.2957   6.8920   30.764   8.9943   20.325   8.5934 10.43821 12.43962 
1 1 1    7  -14   30 o   46.472   6.7072   25.347   6.9390   20.997   9.7700   29.776   9.8569   41.809   10.269   50.078   8.9128 -8.269382 13.59764 
1 1 1    7  -14   31 o  254.960   7.7199  749.595   45.070  756.006   63.604  743.130   63.873  255.294   10.893  253.066   11.036 2.227142 15.50671 
1 1 1    7  -14   32 o  241.509   7.5125  672.784   41.542  675.907   58.575  669.623   58.925  241.318   10.614  240.159   10.730 1.159241 15.09289 
1 1 1    7  -14   33 o  287.972   11.807  965.759   77.777  965.759   77.777   0.0000   0.0000  287.972   11.807  ?   ?  0.000000 11.80660 
1 1 1    7  -14   34 o   56.012   10.344   37.522   12.792   37.522   12.792   0.0000   0.0000   56.012   10.344  ?   ?  0.000000 10.34356 
1 1 1    7  -14   35 o  115.056   6.2180  152.943   16.340  147.635   22.993  158.360   23.224  112.548   8.9862  116.637   8.7495 -4.089111 12.54216 
1 1 1    7  -14   36 o  187.062   6.9232  404.456   29.637  346.407   40.718  469.860   43.221  172.192   10.363  200.949   9.4083 -28.75719 13.99682 
1 1 1    7  -14   37 o   86.886   6.6555   87.708   13.156   71.582   18.006  106.172   19.267   77.641   10.376   95.171   8.9356 -17.53001 13.69340 
1 1 1    7  -14   38 o   64.487   12.566   50.824   17.908   0.0000   0.0000   50.824   17.908  ?   ?    64.487   12.566 0.000000 12.56578 
1 1 1    7  -14   39 o  168.591   6.8073  330.379   26.255  297.604   36.022  367.523   38.348  158.742   9.9487  176.688   9.5026 -17.94635 13.75778 
1 1 1    7  -14   40 o  115.001   6.6112  154.321   17.356  144.532   23.434  166.214   25.830  110.305   9.3554  118.227   9.6134 -7.921936 13.41423 
1 1 1    7  -14   41 o   55.561   8.3211   37.115   10.273   40.694   14.762   33.754   14.305   57.098   11.672   51.736   12.252 5.362503 16.92173 
1 1 1    7  -14   42 o   40.320   10.259   20.326   9.5040   15.624   12.737   26.233   14.276   36.561   12.570   45.313   13.041 -8.752380 18.11284 
1 1 1    7  -14   43 o   59.272   8.2587   42.570   10.918   44.353   14.823   40.457   16.140   59.214   11.333   55.799   12.879 3.414463 17.15490 
1 1 1    7  -14   44 o   39.030   12.416   19.477   12.498   19.477   12.498   0.0000   0.0000   39.030   12.416  ?   ?  0.000000 12.41643 
1 1 1    7  -14   45 o   21.038   9.0325   0.4397   7.8231  -8.1149   10.327   11.963   11.985   19.819   9.2467   32.629   12.080 -12.81018 15.21265 
1 1 1    7  -14   46 o   88.205   7.0348   93.763   14.107  118.382   19.124   64.378   20.893   98.030   8.5969   68.399   13.801 29.63150 16.25981 
1 1 1    7  -14   47 o   22.688   9.7214   1.2209   9.0284   5.9075   13.638  -2.4357   12.046   29.265   12.212   23.815   10.674 5.450335 16.21971 
1 1 1    7  -14   49 o   29.771   10.903   10.897   9.7205   24.516   14.396  -0.5163   13.178   40.849   13.355   25.145   11.225 15.70376 17.44630 
1 1 1    7  -13    0 o  375.599   9.9564  1619.15   85.653  1598.97  119.785  1640.25  122.525  373.008   14.033  377.789   14.173 -4.781036 19.94482 
1 1 1    7  -13    1 o  280.756   8.2476  904.655   53.026  916.634   73.870  891.922   76.162  282.445   11.432  278.573   11.954 3.871826 16.54070 
1 1 1    7  -13    2 o  416.647   15.033  1995.14  143.348  1995.14  143.348   0.0000   0.0000  416.647   15.033  ?   ?  0.000000 15.03267 
1 1 1    7  -13    3 o  542.653   13.145  3378.94  163.520  3278.36  230.080  3481.60  232.444  533.885   18.828  550.241   18.454 -16.35651 26.36361 
1 1 1    7  -13    4 o  791.293   18.410  7192.34  333.961  7243.62  471.232  7140.60  473.361  792.855   25.961  787.141   26.269 5.714111 36.93336 
1 1 1    7  -13    5 o  420.263   15.248  2030.12  146.662   0.0000   0.0000  2030.12  146.662  ?   ?   420.263   15.248 0.000000 15.24819 
1 1 1    7  -13    6 o  1327.05   30.137 20302.65  916.812 20135.72  1295.76 20470.00  1297.38  1317.00   42.976  1328.01   42.671 -11.01660 60.56145 
1 1 1    7  -13    7 o  456.375   16.057  2394.19  167.729  2394.19  167.729   0.0000   0.0000  456.375   16.057  ?   ?  0.000000 16.05702 
1 1 1    7  -13    8 o  367.773   13.584  1554.29  114.333  1554.29  114.333   0.0000   0.0000  367.773   13.584  ?   ?  0.000000 13.58438 
1 1 1    7  -13    9 o  625.464   14.869  4490.49  213.200  4885.04  301.031  4093.42  301.991  651.663   20.175  596.248   22.132 55.41528 29.94756 
1 1 1    7  -13   10 o  271.550   7.8611  846.264   48.885  838.198   68.756  854.509   69.518  270.082   11.129  272.701   11.144 -2.618622 15.74894 
1 1 1    7  -13   11 o  989.944   22.664 11271.34  514.325 11160.75  726.921 11382.20  727.810  982.827   32.307  992.608   32.027 -9.780762 45.49136 
1 1 1    7  -13   12 o  497.872   12.152  2844.11  138.699  2767.62  195.775  2921.19  196.527  490.561   17.436  504.042   17.033 -13.48062 24.37492 
1 1 1    7  -13   13 o  586.613   19.888  3960.02  267.065   0.0000   0.0000  3960.02  267.065  ?   ?   586.613   19.888 0.000000 19.88814 
1 1 1    7  -13   14 o  143.807   8.5890  238.022   28.186   0.0000   0.0000  238.022   28.186  ?   ?   143.807   8.5890 0.000000 8.589021 
1 1 1    7  -13   15 o  311.127   12.146  1112.55   86.463   0.0000   0.0000  1112.55   86.463  ?   ?   311.127   12.146 0.000000 12.14593 
1 1 1    7  -13   16 o  771.146   17.931  6835.38  316.988  7107.17  448.156  6563.27  448.420  784.911   24.938  754.041   25.980 30.87054 36.01205 
1 1 1    7  -13   17 o  1013.21   23.236 11828.74  539.699 12579.74  763.146 11077.34  763.353  1041.98   31.986  976.983   34.136 64.99475 46.77994 
1 1 1    7  -13   18 o  759.605   17.692  6636.39  308.078  6754.69  435.567  6517.96  435.809  764.672   24.880  751.027   25.349 13.64471 35.51932 
1 1 1    7  -13   19 o  519.052   12.614  3094.29  150.090  3071.67  212.168  3116.94  212.351  516.314   17.953  520.126   17.836 -3.812317 25.30629 
1 1 1    7  -13   20 o   81.607   5.8455   76.765   10.863   64.433   15.272   89.394   15.455   74.371   9.1504   87.933   7.7461 -13.56181 11.98885 
1 1 1    7  -13   21 o  412.681   10.497  1957.26   99.230  1871.32  140.189  2043.55  140.477  402.923   15.205  421.176   14.571 -18.25305 21.05947 
1 1 1    7  -13   22 o  269.539   11.142  836.448   68.698  836.448   68.698   0.0000   0.0000  269.539   11.142  ?   ?  0.000000 11.14196 
1 1 1    7  -13   23 o  249.369   10.661  716.225   60.805  716.225   60.805   0.0000   0.0000  249.369   10.661  ?   ?  0.000000 10.66101 
1 1 1    7  -13   24 o  337.708   9.0910  1311.56   70.316  1417.10   99.434  1205.99   99.451  350.553   12.393  323.174   13.453 27.37927 18.29115 
1 1 1    7  -13   25 f  411.534   10.513  1950.36   99.100  1879.29  140.039  2021.65  140.259  402.936   15.188  418.078   14.657 -15.14185 21.10674 
1 1 1    7  -13   26 o  178.804   6.5322  367.608   26.730  390.534   37.768  344.596   37.837  184.054   8.9782  172.790   9.5898 11.26424 13.13671 
1 1 1    7  -13   28 o  289.365   11.754  968.512   77.809   0.0000   0.0000  968.512   77.809  ?   ?   289.365   11.754 0.000000 11.75404 
1 1 1    7  -13   29 f   51.565   6.2269   30.992   7.2118   38.729   9.8972   22.233   10.530   57.516   7.6995   43.048   10.713 14.46762 13.19317 
1 1 1    7  -13   30 o  274.845   11.444  875.421   71.948   0.0000   0.0000  875.421   71.948  ?   ?   274.845   11.444 0.000000 11.44422 
1 1 1    7  -13   31 o  150.023   6.2342  259.234   21.394  258.294   30.234  260.177   30.276  149.382   8.8688  149.930   8.8481 -0.5485840 12.52778 
1 1 1    7  -13   32 o  124.033   8.5397  178.314   24.134  178.314   24.134   0.0000   0.0000  124.033   8.5397  ?   ?  0.000000 8.539733 
1 1 1    7  -13   33 o  270.344   7.9921  843.725   49.476  843.520   69.728  843.934   70.216  269.351   11.318  269.391   11.395 -0.4000854E-01 16.06067 
1 1 1    7  -13   34 o  198.775   9.8343  458.739   44.674  458.739   44.674   0.0000   0.0000  198.775   9.8343  ?   ?  0.000000 9.834292 
1 1 1    7  -13   35 f  182.408   9.5427  386.664   39.765  386.664   39.765   0.0000   0.0000  182.408   9.5427  ?   ?  0.000000 9.542716 
1 1 1    7  -13   36 f  128.520   6.3002  190.822   18.506  197.819   26.170  183.823   26.171  130.382   8.8074  125.587   9.1533 4.794792 12.70247 
1 1 1    7  -13   37 o   87.530   6.4710   88.889   12.893  117.322   18.424   61.607   18.048  100.324   8.0793   71.743   11.351 28.58060 13.93250 
1 1 1    7  -13   38 o  164.101   6.7469  311.945   25.327  283.703   34.762  343.902   36.977  155.571   9.7968  171.469   9.4433 -15.89778 13.60714 
1 1 1    7  -13   39 o  101.835   10.139  122.975   23.356   0.0000   0.0000  122.975   23.356  ?   ?   101.835   10.139 0.000000 10.13924 
1 1 1    7  -13   40 o   78.077   7.3443   71.640   12.991   69.691   17.457   74.058   19.448   76.121   10.265   78.185   11.167 -2.064407 15.16872 
1 1 1    7  -13   41 o   54.748   8.9330   36.218   10.825   22.369   14.611   53.071   16.118   42.688   13.406   65.755   11.087 -23.06701 17.39596 
1 1 1    7  -13   42 o   73.947   7.4493   64.879   12.456   58.792   16.917   72.088   18.408   68.971   11.074   76.650   10.773 -7.678940 15.44970 
1 1 1    7  -13   43 o   92.365   6.8763  100.838   14.456   85.683   19.753  118.311   21.211   83.398   10.569   98.797   9.4813 -15.39952 14.19871 
1 1 1    7  -13   44 o   38.150   10.406   18.468   9.3510   9.7746   12.491   29.551   14.104   31.738   12.201   47.456   12.710 -15.71798 17.61869 
1 1 1    7  -13   45 o   56.820   11.541   41.924   14.520   41.924   14.520   0.0000   0.0000   56.820   11.541  ?   ?  0.000000 11.54119 
1 1 1    7  -13   46 o   70.921   7.5551   61.145   12.094   44.824   16.185   81.783   18.200   57.765   12.579   80.452   10.089 -22.68752 16.12561 
1 1 1    7  -13   47 o   65.679   8.3595   53.478   12.302   51.118   17.425   55.823   17.370   61.256   12.821   64.577   12.180 -3.320618 17.68386 
1 1 1    7  -13   48 o   70.801   8.0937   62.411   12.901   64.383   18.329   60.475   18.161   68.830   12.055   66.379   12.390 2.451569 17.28737 
1 1 1    7  -13   49 o   24.953   11.001   0.5105   12.268   0.0000   0.0000   0.5105   12.268  ?   ?    24.953   11.001 0.000000 11.00075 
1 1 1    7  -13   50 o   31.036   10.947   12.414   9.6934  -8.3833   14.098   31.063   13.350   22.936   10.735   46.532   12.322 -23.59628 16.34221 
1 1 1    7  -12    0 o  584.624   14.088  3922.49  188.811  3825.36  265.710  4021.55  268.347  576.619   20.132  591.271   19.826 -14.65167 28.25505 
1 1 1    7  -12    1 o  339.948   13.027  1328.02  101.332  1328.02  101.332   0.0000   0.0000  339.948   13.027  ?   ?  0.000000 13.02681 
1 1 1    7  -12    2 o  328.066   9.0576  1235.27   68.054  1236.23   95.146  1234.25   97.380  327.990   12.678  327.706   12.988 0.2833557 18.14998 
1 1 1    7  -12    3 o  479.337   11.934  2636.19  131.141  2697.11  184.331  2573.74  186.614  484.339   16.626  473.063   17.237 11.27576 23.94855 
1 1 1    7  -12    4 o  359.414   13.674  1484.75  112.457   0.0000   0.0000  1484.75  112.457  ?   ?   359.414   13.674 0.000000 13.67370 
1 1 1    7  -12    5 o  462.374   11.544  2452.81  122.360  2522.80  172.188  2381.42  173.912  468.444   16.058  455.056   16.699 13.38828 23.16741 
1 1 1    7  -12    6 o  728.702   17.009  6098.98  284.138  5884.76  401.081  6314.81  402.586  714.590   24.520  740.390   23.750 -25.80048 34.13628 
1 1 1    7  -12    7 o  972.468   22.307 10877.44  497.291 10827.17  702.557 10927.92  703.997  968.004   31.702  972.522   31.619 -4.518127 44.77511 
1 1 1    7  -12    8 o  504.927   17.452  2931.86  201.711  2931.86  201.711   0.0000   0.0000  504.927   17.452  ?   ?  0.000000 17.45237 
1 1 1    7  -12    9 o  868.747   28.447  8706.94  565.779  8706.94  565.779   0.0000   0.0000  868.747   28.447  ?   ?  0.000000 28.44725 
1 1 1    7  -12   10 f  1244.04   40.298 17947.30  1147.73 17947.30  1147.73   0.0000   0.0000  1244.04   40.298  ?   ?  0.000000 40.29774 
1 1 1    7  -12   11 o  467.790   11.540  2510.43  123.748  2405.53  174.556  2616.42  175.460  457.394   16.675  477.100   16.065 -19.70547 23.15515 
1 1 1    7  -12   12 o  390.280   10.036  1748.22   89.719  1770.59  126.523  1725.59  127.244  392.521   14.084  387.476   14.350 5.045197 20.10626 
1 1 1    7  -12   13 o  593.373   14.130  4041.19  192.210  4027.73  271.458  4054.72  272.197  591.645   20.043  593.628   20.031 -1.982422 28.33648 
1 1 1    7  -12   14 f  850.435   19.634  8312.37  382.772  8496.04  541.038  8128.32  541.604  858.226   27.535  839.301   28.189 18.92493 39.40582 
1 1 1    7  -12   15 o  642.861   21.562  4758.65  317.320   0.0000   0.0000  4758.65  317.320  ?   ?   642.861   21.562 0.000000 21.56231 
1 1 1    7  -12   16 o  219.503   9.9815  553.848   50.095   0.0000   0.0000  553.848   50.095  ?   ?   219.503   9.9815 0.000000 9.981472 
1 1 1    7  -12   17 o  698.453   16.363  5604.64  262.003  5635.62  370.357  5573.60  370.699  699.197   23.138  695.309   23.289 3.887695 32.82909 
1 1 1    7  -12   18 o  980.713   22.505 11078.33  505.957 11203.33  715.375 10953.23  715.688  983.356   31.776  972.181   32.157 11.17487 45.20801 
1 1 1    7  -12   19 o  612.198   14.541  4305.91  204.076  4230.93  288.430  4381.08  288.784  605.756   20.801  616.481   20.462 -10.72559 29.17876 
1 1 1    7  -12   20 o  225.370   7.1306  583.147   36.794  567.774   51.876  598.709   52.194  222.181   10.212  228.181   10.002 -6.000427 14.29461 
1 1 1    7  -12   21 o  153.501   6.1501  270.670   21.598  285.242   30.472  255.959   30.616  157.437   8.4743  149.071   9.0010 8.365906 12.36256 
1 1 1    7  -12   22 o  794.640   18.498  7285.07  336.967  7090.18  476.390  7480.21  476.698  780.786   26.654  802.297   25.953 -21.51099 37.20209 
1 1 1    7  -12   23 o  842.045   27.990  8284.14  539.547  8284.14  539.547   0.0000   0.0000  842.045   27.990  ?   ?  0.000000 27.98970 
1 1 1    7  -12   24 o  297.312   11.837  1018.77   80.515  1018.77   80.515   0.0000   0.0000  297.312   11.837  ?   ?  0.000000 11.83679 
1 1 1    7  -12   25 o   52.699   6.1182   32.300   7.2541   38.764   9.9936   25.101   10.546   57.580   7.7691   45.816   10.293 11.76387 12.89602 
1 1 1    7  -12   26 o  162.873   8.9627  305.924   33.336  305.924   33.336   0.0000   0.0000  162.873   8.9627  ?   ?  0.000000 8.962680 
1 1 1    7  -12   27 o  197.305   6.7690  447.654   30.572  423.902   43.074  471.765   43.398  191.644   9.8372  202.261   9.3852 -10.61664 13.59604 
1 1 1    7  -12   28 o  165.686   9.0812  316.911   34.361   0.0000   0.0000  316.911   34.361  ?   ?   165.686   9.0812 0.000000 9.081247 
1 1 1    7  -12   29 o  251.418   10.849  730.753   62.381   0.0000   0.0000  730.753   62.381  ?   ?   251.418   10.849 0.000000 10.84883 
1 1 1    7  -12   30 o  347.572   9.3324  1393.75   74.292  1347.02  104.853  1440.87  105.279  340.498   13.459  352.315   13.058 -11.81766 18.75240 
1 1 1    7  -12   31 o  127.590   6.0390  187.530   17.614  185.212   24.788  189.894   25.033  126.473   8.6007  128.073   8.5756 -1.599449 12.14552 
1 1 1    7  -12   32 o  245.326   10.770  697.994   60.423   0.0000   0.0000  697.994   60.423  ?   ?   245.326   10.770 0.000000 10.77006 
1 1 1    7  -12   33 o  176.956   6.6003  360.897   26.728  351.680   37.468  370.446   38.139  174.185   9.4183  178.801   9.3369 -4.616531 13.26206 
1 1 1    7  -12   34 f  104.627   6.1647  126.397   14.721  125.665   20.711  127.145   20.927  103.935   8.7742  104.542   8.8142 -0.6074295 12.43692 
1 1 1    7  -12   35 o   48.175   11.419   28.068   12.417   28.068   12.417   0.0000   0.0000   48.175   11.419  ?   ?  0.000000 11.41856 
1 1 1    7  -12   36 o   23.811   10.003   0.9755   9.2429   0.9755   9.2429   0.0000   0.0000   23.811   10.003  ?   ?  0.000000 10.00283 
1 1 1    7  -12   37 o  217.830   7.2088  548.700   35.949  535.028   50.453  562.799   51.234  214.116   10.309  219.655   10.203 -5.538208 14.50405 
1 1 1    7  -12   38 o  144.421   6.4190  241.331   21.199  255.460   29.831  226.918   30.130  147.989   8.8334  139.256   9.4950 8.732635 12.96860 
1 1 1    7  -12   39 o   29.649   10.065   9.6103   8.1615   11.404   9.9965   6.0251   14.134   32.408   11.136   31.622   12.723 0.7857628 16.90783 
1 1 1    7  -12   40 o   93.568   10.428  104.612   21.989   0.0000   0.0000  104.612   21.989  ?   ?    93.568   10.428 0.000000 10.42828 
1 1 1    7  -12   41 o  205.067   7.2691  491.642   34.119  484.247   47.391  499.600   49.159  201.551   10.291  204.553   10.519 -3.002151 14.71548 
1 1 1    7  -12   42 o   65.255   7.8405   50.760   11.494   45.246   15.523   57.452   17.102   60.205   11.669   68.165   11.343 -7.959560 16.27312 
1 1 1    7  -12   43 o  104.492   6.7460  128.595   16.073  133.150   21.970  123.349   23.577  105.144   9.2075  100.523   10.380 4.620621 13.87538 
1 1 1    7  -12   44 o   19.164   8.5977  -2.9654   7.8345   0.3845   9.7319  -9.1343   13.206   23.425   10.066   22.888   10.603 0.5371170 14.62002 
1 1 1    7  -12   45 o   65.831   7.7648   52.474   11.493   51.062   15.495   54.201   17.136   63.266   11.088   64.692   11.996 -1.425129 16.33548 
1 1 1    7  -12   46 o   21.564   9.8463  -5.2133   10.830  -5.2133   10.830   0.0000   0.0000   21.564   9.8463  ?   ?  0.000000 9.846264 
1 1 1    7  -12   47 o   26.340   11.566   0.0002   13.435   0.0002   13.435   0.0000   0.0000   26.340   11.566  ?   ?  0.000000 11.56585 
1 1 1    7  -12   48 o   41.059   10.808   22.546   10.311   15.851   15.081   28.423   14.129   35.723   13.484   44.991   12.982 -9.268333 18.71763 
1 1 1    7  -12   49 o   41.790   13.356   25.266   14.448   0.0000   0.0000   25.266   14.448  ?   ?    41.790   13.356 0.000000 13.35582 
1 1 1    7  -12   50 o   41.279   13.387   25.018   14.480   0.0000   0.0000   25.018   14.480  ?   ?    41.279   13.387 0.000000 13.38710 
1 1 1    7  -11    1 o  827.331   19.354  7867.66  367.068  8384.43  517.920  7346.11  520.313  852.614   26.530  797.635   28.501 54.97955 38.93785 
1 1 1    7  -11    2 o  393.489   10.333  1777.47   93.128  1866.02  130.643  1685.97  132.790  402.914   14.166  382.876   15.159 20.03793 20.74777 
1 1 1    7  -11    3 o  649.478   21.998  4859.86  327.050   0.0000   0.0000  4859.86  327.050  ?   ?   649.478   21.998 0.000000 21.99770 
1 1 1    7  -11    4 o  1173.94   26.914 15893.63  724.295 16568.47  1023.22 15215.90  1025.40  1194.64   37.408  1144.10   39.154 50.54382 54.15140 
1 1 1    7  -11    5 o  1419.73   32.294 23310.28  1051.05 23065.35  1485.49 23555.82  1487.31  1405.05   46.182  1420.17   45.743 -15.12866 65.00182 
1 1 1    7  -11    6 o  894.046   20.616  9195.14  422.543  9091.87  596.734  9298.99  598.401  886.886   29.391  897.006   29.139 -10.11975 41.38730 
1 1 1    7  -11    7 o  591.557   14.139  4017.77  191.737  3990.83  270.509  4044.97  271.809  588.736   20.072  592.726   20.033 -3.989624 28.35840 
1 1 1    7  -11    8 o  727.101   16.995  6073.83  283.285  6045.03  400.028  6102.81  401.225  724.130   24.131  727.594   24.088 -3.463501 34.09621 
1 1 1    7  -11    9 o  603.100   14.354  4175.72  198.458  4128.58  280.081  4223.26  281.246  598.858   20.431  605.712   20.283 -6.853882 28.78967 
1 1 1    7  -11   10 o  562.407   19.129  3639.33  246.264  3639.33  246.264   0.0000   0.0000  562.407   19.129  ?   ?  0.000000 19.12863 
1 1 1    7  -11   11 o  682.985   22.734  5371.66  355.450  5371.66  355.450   0.0000   0.0000  682.985   22.734  ?   ?  0.000000 22.73387 
1 1 1    7  -11   12 o  669.252   15.740  5142.39  241.481  5205.56  341.069  5078.89  341.944  672.445   22.155  664.160   22.491 8.284729 31.57070 
1 1 1    7  -11   13 o   74.863   5.5647   64.608   9.4818   64.053   13.401   65.164   13.417   74.311   7.9922   74.967   7.9272 -0.6560364 11.25684 
1 1 1    7  -11   14 o  355.104   9.3562  1447.22   76.099  1432.92  107.272  1461.71  107.970  353.114   13.275  356.653   13.229 -3.538513 18.74117 
1 1 1    7  -11   15 o  340.691   9.0706  1332.12   70.780  1224.77   99.781  1440.86  100.417  326.408   13.363  354.144   12.388 -27.73654 18.22177 
1 1 1    7  -11   16 o  633.901   21.292  4626.43  308.967   0.0000   0.0000  4626.43  308.967  ?   ?   633.901   21.292 0.000000 21.29158 
1 1 1    7  -11   17 o  396.373   14.411  1806.20  130.733   0.0000   0.0000  1806.20  130.733  ?   ?   396.373   14.411 0.000000 14.41135 
1 1 1    7  -11   18 o  648.999   15.308  4837.73  227.756  4806.33  321.902  4869.21  322.289  645.856   21.773  650.090   21.656 -4.234009 30.70883 
1 1 1    7  -11   19 f  382.550   9.8940  1680.17   86.695  1669.27  122.432  1691.12  122.779  380.992   14.042  383.486   13.990 -2.493500 19.82121 
1 1 1    7  -11   20 o  423.402   10.693  2058.79  103.702  2014.06  146.473  2103.75  146.841  418.351   15.299  427.608   15.003 -9.256775 21.42742 
1 1 1    7  -11   21 o  570.422   13.672  3738.91  178.782  3535.53  252.644  3942.92  253.029  553.562   19.941  584.814   18.898 -31.25250 27.47371 
1 1 1    7  -11   22 o  945.838   21.812 10334.28  472.938 10428.39  668.674 10240.08  668.995  945.985   30.875  937.244   31.180 8.740540 43.88037 
1 1 1    7  -11   23 o  579.060   13.877  3858.56  184.218  3710.37  260.320  4007.22  260.729  566.268   20.085  588.709   19.345 -22.44055 27.88652 
1 1 1    7  -11   24 o  231.592   10.242  617.580   54.243  617.580   54.243   0.0000   0.0000  231.592   10.242  ?   ?  0.000000 10.24230 
1 1 1    7  -11   25 o  251.789   10.735  730.506   61.824  730.506   61.824   0.0000   0.0000  251.789   10.735  ?   ?  0.000000 10.73548 
1 1 1    7  -11   26 o  552.708   13.387  3523.87  169.619  3649.18  239.746  3398.29  240.008  560.470   18.686  540.558   19.399 19.91223 26.93494 
1 1 1    7  -11   27 o  142.026   6.1153  231.996   19.864  241.416   28.037  222.501   28.148  144.664   8.4914  138.817   8.8919 5.847458 12.29513 
1 1 1    7  -11   28 o  427.646   15.472  2122.78  151.435   0.0000   0.0000  2122.78  151.435  ?   ?   427.646   15.472 0.000000 15.47249 
1 1 1    7  -11   29 o  128.085   8.4893  189.595   24.787   0.0000   0.0000  189.595   24.787  ?   ?   128.085   8.4893 0.000000 8.489346 
1 1 1    7  -11   30 o  295.145   11.932  1008.91   80.566   0.0000   0.0000  1008.91   80.566  ?   ?   295.145   11.932 0.000000 11.93197 
1 1 1    7  -11   31 o  164.801   6.3849  312.679   24.076  303.527   33.986  321.900   34.113  161.985   9.1898  166.869   8.9503 -4.883713 12.82813 
1 1 1    7  -11   32 o  200.941   6.8965  465.139   31.721  428.639   44.534  502.730   45.195  192.320   10.137  208.458   9.4822 -16.13747 13.88045 
1 1 1    7  -11   33 o  129.667   6.1155  193.797   18.128  166.914   25.208  222.588   26.087  119.864   9.2452  138.688   8.2423 -18.82391 12.38585 
1 1 1    7  -11   34 o  225.347   10.337  589.409   53.258  589.409   53.258   0.0000   0.0000  225.347   10.337  ?   ?  0.000000 10.33689 
1 1 1    7  -11   35 o  155.733   6.4751  279.749   23.066  305.248   32.555  254.044   32.687  162.270   8.7843  147.803   9.7006 14.46739 13.08684 
1 1 1    7  -11   36 o   87.557   6.3251   88.766   12.610   86.593   17.897   90.908   17.771   85.983   9.2235   88.183   8.9129 -2.200027 12.82627 
1 1 1    7  -11   37 o  188.576   9.6822  414.041   41.716  414.041   41.716   0.0000   0.0000  188.576   9.6822  ?   ?  0.000000 9.682196 
1 1 1    7  -11   38 o  176.102   6.7251  358.725   27.099  377.499   38.033  339.364   38.623  179.938   9.2512  170.361   9.9325 9.576935 13.57351 
1 1 1    7  -11   39 o  206.096   7.1221  492.597   33.599  521.069   47.072  463.025   47.973  210.908   9.7622  198.412   10.585 12.49582 14.39959 
1 1 1    7  -11   40 o  158.141   6.7312  290.582   24.347  257.965   33.525  326.986   35.417  147.794   9.9528  166.768   9.3008 -18.97455 13.62218 
1 1 1    7  -11   41 o   82.568   10.856   82.413   20.051   0.0000   0.0000   82.413   20.051  ?   ?    82.568   10.856 0.000000 10.85587 
1 1 1    7  -11   42 o  129.409   6.5536  195.766   19.379  171.577   26.254  224.722   28.724  119.768   9.6435  137.423   9.1704 -17.65505 13.30762 
1 1 1    7  -11   43 o   89.001   9.4976   95.712   19.079   95.712   19.079   0.0000   0.0000   89.001   9.4976  ?   ?  0.000000 9.497646 
1 1 1    7  -11   44 o   93.491   6.8199  103.386   14.516   99.011   19.746  108.530   21.413   90.073   9.7164   94.132   10.080 -4.058655 14.00028 
1 1 1    7  -11   45 o   27.345   10.031   7.8097   8.2327   12.746   10.926   1.3261   12.522   33.056   11.625   26.618   11.428 6.438688 16.30168 
1 1 1    7  -11   46 o   44.120   12.692   26.037   13.524   26.037   13.524   0.0000   0.0000   44.120   12.692  ?   ?  0.000000 12.69225 
1 1 1    7  -11   47 o   52.993   13.385   38.652   16.262   38.652   16.262   0.0000   0.0000   52.993   13.385  ?   ?  0.000000 13.38488 
1 1 1    7  -11   49 o   81.073   7.6576   81.245   14.063   92.499   19.681   69.502   20.104   84.066   10.436   70.524   12.910 13.54150 16.60094 
1 1 1    7  -11   50 o   25.447   10.314   5.4530   9.3663   17.991   13.497  -6.1929   13.008   36.180   12.902   22.803   10.549 13.37738 16.66579 
1 1 1    7  -10    0 o  1399.01   45.669 22859.60  1462.72   0.0000   0.0000 22859.60  1462.72  ?   ?   1399.01   45.669 0.000000 45.66907 
1 1 1    7  -10    1 o  785.853   26.205  7131.63  471.423   0.0000   0.0000  7131.63  471.423  ?   ?   785.853   26.205 0.000000 26.20464 
1 1 1    7  -10    2 o  857.279   28.393  8500.07  557.224   0.0000   0.0000  8500.07  557.224  ?   ?   857.279   28.393 0.000000 28.39277 
1 1 1    7  -10    3 o  625.443   14.904  4494.09  213.692  4292.67  301.179  4698.28  303.244  610.128   21.567  638.477   20.746 -28.34894 29.92508 
1 1 1    7  -10    4 o  846.076   19.602  8238.67  380.205  8007.21  536.628  8471.97  538.761  831.841   28.181  855.861   27.495 -24.02026 39.37226 
1 1 1    7  -10    5 o  513.046   12.591  3022.16  148.092  3062.48  208.608  2981.21  210.268  515.733   17.670  508.785   18.056 6.947998 25.26412 
1 1 1    7  -10    6 o  322.693   8.8592  1195.46   65.474  1131.27   91.916  1261.59   93.289  313.625   12.811  331.268   12.306 -17.64316 17.76409 
1 1 1    7  -10    7 o  314.981   8.7193  1138.96   62.899  1170.69   88.356  1106.35   89.562  319.116   12.100  310.170   12.622 8.946442 17.48490 
1 1 1    7  -10    8 o  529.301   12.875  3216.49  156.223  3349.37  220.375  3082.26  221.495  539.428   17.846  517.337   18.707 22.09033 25.85381 
1 1 1    7  -10    9 o  659.310   15.562  4993.67  235.215  5034.09  332.098  4952.98  333.193  660.883   21.951  655.489   22.205 5.393982 31.22347 
1 1 1    7  -10   10 o  901.772   20.719  9355.24  428.322  8841.75  605.146  9870.74  606.334  874.360   30.236  924.309   28.650 -49.94897 41.65362 
1 1 1    7  -10   11 o  803.984   26.459  7457.74  486.999  7457.74  486.999   0.0000   0.0000  803.984   26.459  ?   ?  0.000000 26.45900 
1 1 1    7  -10   12 o  628.721   21.097  4550.63  303.637  4550.63  303.637   0.0000   0.0000  628.721   21.097  ?   ?  0.000000 21.09663 
1 1 1    7  -10   13 o  816.503   18.953  7660.37  354.751  8354.67  501.277  6963.74  502.113  851.445   25.711  776.829   28.242 74.61688 38.19275 
1 1 1    7  -10   14 o  263.671   7.7098  797.872   46.552  766.722   65.479  829.707   66.196  258.291   11.084  268.729   10.767 -10.43750 15.45282 
1 1 1    7  -10   15 o  825.503   27.093  7857.48  512.010  7857.48  512.010   0.0000   0.0000  825.503   27.093  ?   ?  0.000000 27.09252 
1 1 1    7  -10   16 o  991.985   22.690 11319.59  515.988 10863.04  729.376 11777.00  730.058  969.334   32.871  1009.66   31.580 -40.32690 45.58284 
1 1 1    7  -10   17 o  413.435   14.881  1964.96  140.807   0.0000   0.0000  1964.96  140.807  ?   ?   413.435   14.881 0.000000 14.88085 
1 1 1    7  -10   18 o  499.453   17.330  2869.62  198.119   0.0000   0.0000  2869.62  198.119  ?   ?   499.453   17.330 0.000000 17.32966 
1 1 1    7  -10   19 o  363.021   9.5204  1512.80   79.161  1560.24  111.728  1464.98  112.173  368.420   13.250  356.941   13.734 11.47882 19.08409 
1 1 1    7  -10   20 o  796.223   18.484  7292.04  337.386  7480.66  476.932  7103.10  477.340  804.706   25.887  783.943   26.600 20.76288 37.11713 
1 1 1    7  -10   21 o  414.875   10.523  1976.74  100.001  1842.70  141.202  2111.63  141.645  400.095   15.424  428.444   14.442 -28.34888 21.12980 
1 1 1    7  -10   22 o  470.189   11.631  2538.96  125.369  2633.08  177.134  2444.50  177.463  478.121   16.184  460.568   16.836 17.55353 23.35355 
1 1 1    7  -10   23 o  605.332   14.432  4215.77  200.272  4264.55  283.030  4166.85  283.427  607.373   20.356  600.300   20.626 7.073730 28.97936 
1 1 1    7  -10   24 o  116.369   5.8761  155.733   15.625  161.275   21.976  150.067   22.220  118.250   8.1568  114.008   8.5643 4.241516 11.82711 
1 1 1    7  -10   26 o  253.281   10.778  739.432   62.436  739.432   62.436   0.0000   0.0000  253.281   10.778  ?   ?  0.000000 10.77777 
1 1 1    7  -10   27 o  506.010   17.722  2973.79  205.259   0.0000   0.0000  2973.79  205.259  ?   ?   506.010   17.722 0.000000 17.72209 
1 1 1    7  -10   28 o  536.956   13.072  3330.07  160.909  3205.95  227.322  3454.70  227.798  524.348   18.943  544.655   18.270 -20.30701 26.31771 
1 1 1    7  -10   29 o  237.112   7.3869  646.838   40.104  645.589   56.517  648.103   56.916  236.443   10.453  236.895   10.507 -0.4516602 14.82045 
1 1 1    7  -10   30 o  221.447   7.1534  564.345   36.267  532.746   51.064  596.506   51.517  214.668   10.408  227.266   9.9120 -12.59818 14.37240 
1 1 1    7  -10   31 o   38.044   10.610   17.195   9.6001   0.0000   0.0000   17.195   9.6001  ?   ?    38.044   10.610 0.000000 10.60954 
1 1 1    7  -10   32 o  178.203   6.5969  365.719   26.903  370.413   37.739  360.870   38.362  178.943   9.2309  176.567   9.5127 2.376419 13.25522 
1 1 1    7  -10   33 o  257.178   7.7581  762.747   45.687  682.480   64.168  845.271   65.064  242.342   11.584  270.067   10.529 -27.72504 15.65408 
1 1 1    7  -10   34 o  166.354   6.5374  318.980   24.882  301.175   35.085  336.997   35.294  161.124   9.5413  170.565   9.0588 -9.441193 13.15662 
1 1 1    7  -10   35 o  131.583   6.2685  199.725   18.854  201.454   26.577  197.972   26.752  131.740   8.8514  130.566   8.9928 1.174774 12.61820 
1 1 1    7  -10   36 o   67.759   6.6482   53.404   10.194   63.235   14.681   44.250   14.166   73.407   8.9062   60.896   10.528 12.51127 13.78990 
1 1 1    7  -10   37 o  130.521   6.2764  196.755   18.725  186.408   26.316  207.365   26.648  126.494   9.1366  133.534   8.7535 -7.040359 12.65309 
1 1 1    7  -10   38 o   34.550   11.458   13.332   10.582   13.332   10.582   0.0000   0.0000   34.550   11.458  ?   ?  0.000000 11.45776 
1 1 1    7  -10   39 o   89.799   6.3892   93.624   13.067  110.550   18.400   76.401   18.560   97.209   8.3371   80.194   10.336 17.01567 13.27916 
1 1 1    7  -10   40 o  121.228   6.4625  170.650   17.895  203.757   25.612  139.072   25.013  131.896   8.5160  108.334   10.192 23.56261 13.28125 
1 1 1    7  -10   41 o   93.335   6.8879  101.858   14.634   89.775   19.965  115.886   21.513   86.543   10.263   98.702   9.6299 -12.15838 14.07341 
1 1 1    7  -10   42 o   47.684   12.975   28.665   14.557   0.0000   0.0000   28.665   14.557  ?   ?    47.684   12.975 0.000000 12.97452 
1 1 1    7  -10   43 o   69.278   10.360   58.796   15.949   58.796   15.949   0.0000   0.0000   69.278   10.360  ?   ?  0.000000 10.35987 
1 1 1    7  -10   44 o   61.854   7.9339   46.029   10.991   40.845   14.767   52.469   16.459   56.697   11.748   64.547   11.547 -7.849640 16.47252 
1 1 1    7  -10   45 f   59.111   8.0491   42.424   10.624   51.257   14.264   31.417   15.923   64.156   10.026   48.574   13.706 15.58181 16.98174 
1 1 1    7  -10   46 o   62.696   8.5136   48.306   11.920   42.285   16.228   55.362   17.568   56.303   12.856   65.053   12.229 -8.750259 17.74343 
1 1 1    7  -10   47 o   43.378   13.250   25.543   14.388   0.0000   0.0000   25.543   14.388  ?   ?    43.378   13.250 0.000000 13.24959 
1 1 1    7  -10   48 o   88.194   10.731  100.203   21.249  100.203   21.249   0.0000   0.0000   88.194   10.731  ?   ?  0.000000 10.73050 
1 1 1    7  -10   49 o   23.509   10.642  -3.2960   12.317  -3.2960   12.317   0.0000   0.0000   23.509   10.642  ?   ?  0.000000 10.64238 
1 1 1    7  -10   50 o   62.715   8.5318   49.934   11.948   41.761   16.811   58.277   16.985   53.301   13.688   65.144   11.808 -11.84234 18.07760 
1 1 1    7   -9    0 o  330.733   9.2661  1255.92   70.185  1220.89   98.659  1291.82   99.865  325.792   13.237  335.156   13.023 -9.363281 18.56918 
1 1 1    7   -9    1 o  505.047   17.893  2938.13  206.840   0.0000   0.0000  2938.13  206.840  ?   ?   505.047   17.893 0.000000 17.89332 
1 1 1    7   -9    2 o  385.228   14.539  1707.75  128.163   0.0000   0.0000  1707.75  128.163  ?   ?   385.228   14.539 0.000000 14.53872 
1 1 1    7   -9    3 f  1031.29   33.946 12378.78  801.457   0.0000   0.0000 12378.78  801.457  ?   ?   1031.29   33.946 0.000000 33.94633 
1 1 1    7   -9    4 o  678.007   16.108  5286.51  250.373  5534.74  353.168  5035.71  354.999  692.351   22.280  660.095   23.497 32.25568 32.38102 
1 1 1    7   -9    5 o  436.289   11.054  2186.62  110.474  2075.12  155.356  2300.68  157.125  424.495   15.993  447.081   15.353 -22.58588 22.17000 
1 1 1    7   -9    6 o  218.822   7.1633  549.794   35.885  533.343   50.199  566.987   51.319  215.327   10.198  222.036   10.109 -6.709030 14.35948 
1 1 1    7   -9    7 o  127.493   5.9704  186.803   17.401  157.221   24.239  218.262   24.996  116.701   9.1330  137.709   7.9518 -21.00799 12.10960 
1 1 1    7   -9    8 o  498.160   12.242  2849.61  139.803  2920.56  197.161  2777.88  198.268  503.607   17.103  491.063   17.641 12.54346 24.57030 
1 1 1    7   -9    9 o  496.195   12.180  2826.84  138.548  2856.31  195.405  2797.05  196.473  498.074   17.139  492.839   17.417 5.235840 24.43591 
1 1 1    7   -9   10 o  923.919   21.240  9830.08  449.864  9433.83  635.644 10227.73  636.765  902.300   30.775  939.920   29.589 -37.62054 42.69214 
1 1 1    7   -9   11 f  1069.14   24.428 13175.05  598.713 12765.24  846.198 13585.86  847.218  1048.66   35.250  1082.28   34.190 -33.61743 49.10729 
1 1 1    7   -9   12 o  1243.19   40.386 17975.01  1149.47 17975.01  1149.47   0.0000   0.0000  1243.19   40.386  ?   ?  0.000000 40.38638 
1 1 1    7   -9   13 o  719.787   23.858  5970.43  393.124  5970.43  393.124   0.0000   0.0000  719.787   23.858  ?   ?  0.000000 23.85762 
1 1 1    7   -9   14 o  300.392   8.3603  1035.60   57.516  1068.14   80.985  1002.48   81.699  304.904   11.607  295.339   12.092 9.565735 16.76189 
1 1 1    7   -9   15 o  991.541   32.310 11358.74  733.446   0.0000   0.0000 11358.74  733.446  ?   ?   991.541   32.310 0.000000 32.31015 
1 1 1    7   -9   16 o  842.965   19.439  8165.50  375.651  7896.62  530.872  8435.16  531.629  827.379   28.029  855.324   27.147 -27.94482 39.02090 
1 1 1    7   -9   17 o  151.215   6.0746  262.587   21.015  270.698   29.598  254.341   29.842  153.406   8.4490  148.661   8.7959 4.744690 12.19642 
1 1 1    7   -9   18 o  1330.77   43.186 20605.45  1315.73   0.0000   0.0000 20605.45  1315.73  ?   ?   1330.77   43.186 0.000000 43.18552 
1 1 1    7   -9   19 o  198.504   9.5375  453.037   43.274   0.0000   0.0000  453.037   43.274  ?   ?   198.504   9.5375 0.000000 9.537504 
1 1 1    7   -9   20 o  539.056   13.011  3335.95  160.780  3293.83  227.126  3378.26  227.628  534.890   18.551  541.735   18.356 -6.844849 26.09707 
1 1 1    7   -9   21 f   68.740   5.7898   54.564   9.0390   51.524   12.473   57.927   13.117   66.498   8.3672   70.583   8.2626 -4.085205 11.75929 
1 1 1    7   -9   22 o  216.498   6.9938  538.149   34.666  530.042   48.923  546.324   49.127  214.674   9.9683  217.961   9.8575 -3.287308 14.01916 
1 1 1    7   -9   23 o  706.357   16.572  5743.85  268.350  5730.66  379.268  5757.06  379.742  703.612   23.547  705.240   23.521 -1.628296 33.28193 
1 1 1    7   -9   24 o  312.527   12.190  1124.58   87.166  1124.58   87.166   0.0000   0.0000  312.527   12.190  ?   ?  0.000000 12.18974 
1 1 1    7   -9   25 o  378.950   9.8633  1651.09   85.612  1659.47  120.836  1642.64  121.313  379.334   13.919  377.382   14.047 1.951752 19.77529 
1 1 1    7   -9   26 o   73.741   8.4707   63.280   14.060   0.0000   0.0000   63.280   14.060  ?   ?    73.741   8.4707 0.000000 8.470700 
1 1 1    7   -9   27 o  441.992   15.795  2262.03  159.785  2262.03  159.785   0.0000   0.0000  441.992   15.795  ?   ?  0.000000 15.79505 
1 1 1    7   -9   28 o  492.835   12.159  2801.30  137.368  2826.38  194.029  2776.10  194.508  493.232   17.186  488.743   17.388 4.489044 24.44812 
1 1 1    7   -9   29 f  228.354   7.2390  599.808   37.847  573.150   53.242  627.039   53.811  222.788   10.454  233.104   10.094 -10.31665 14.53159 
1 1 1    7   -9   30 o  258.106   7.7336  766.780   45.708  754.474   64.407  779.265   64.876  255.478   11.023  259.669   10.923 -4.190643 15.51830 
1 1 1    7   -9   31 o  341.859   9.2238  1347.84   72.220  1253.49  101.775  1443.55  102.498  328.495   13.544  352.838   12.693 -24.34280 18.56186 
1 1 1    7   -9   32 o  256.850   11.075  764.375   65.055   0.0000   0.0000  764.375   65.055  ?   ?   256.850   11.075 0.000000 11.07450 
1 1 1    7   -9   33 o  109.385   6.1710  138.015   15.412  143.724   21.988  132.502   21.608  111.296   8.6867  106.802   8.9063 4.494438 12.44115 
1 1 1    7   -9   34 o  299.661   8.5113  1036.97   58.409  1001.85   82.276  1072.66   82.934  293.368   12.261  303.695   11.936 -10.32751 17.11101 
1 1 1    7   -9   35 o  251.315   7.7134  728.952   44.386  731.446   62.422  726.402   63.128  250.897   10.879  249.977   11.043 0.9197083 15.50155 
1 1 1    7   -9   36 o  184.683   6.7644  393.509   28.590  386.838   40.120  400.392   40.753  182.502   9.6234  185.684   9.6066 -3.182251 13.59765 
1 1 1    7   -9   37 o  108.877   6.2002  136.993   15.411  138.722   21.725  135.242   21.865  109.126   8.7577  107.704   8.9362 1.421593 12.51210 
1 1 1    7   -9   38 o  106.632   6.2064  131.521   15.106  115.537   21.170  148.103   21.562   99.312   9.4108  112.771   8.4008 -13.45885 12.61494 
1 1 1    7   -9   39 o  201.458   9.9210  474.679   45.677  474.679   45.677   0.0000   0.0000  201.458   9.9210  ?   ?  0.000000 9.920980 
1 1 1    7   -9   40 o  119.596   6.4713  165.999   17.676  198.669   25.324  134.961   24.684  130.301   8.5247  106.784   10.208 23.51717 13.29902 
1 1 1    7   -9   41 o   90.545   6.5529   95.635   13.510  110.458   19.570   82.138   18.674   96.657   8.9328   82.887   10.031 13.77013 13.43216 
1 1 1    7   -9   42 f   30.454   10.339   10.375   8.6113   5.5656   11.517   16.473   12.968   28.816   11.522   37.688   12.687 -8.871830 17.13848 
1 1 1    7   -9   43 o  124.458   9.8233  186.112   27.800   0.0000   0.0000  186.112   27.800  ?   ?   124.458   9.8233 0.000000 9.823343 
1 1 1    7   -9   44 o   89.674   6.8159   94.931   13.907   92.271   18.864   98.099   20.583   87.181   9.5972   89.604   10.202 -2.423271 14.00636 
1 1 1    7   -9   45 o  104.636   9.2707  133.186   22.008  133.186   22.008   0.0000   0.0000  104.636   9.2707  ?   ?  0.000000 9.270719 
1 1 1    7   -9   46 o   68.167   7.9306   56.403   12.162   48.426   17.392   64.037   17.013   60.432   12.944   71.125   10.771 -10.69267 16.83939 
1 1 1    7   -9   47 f   28.764   10.476   9.1492   8.9537   8.5673   13.220   9.6425   12.170   30.952   12.355   31.016   12.012 -0.6440544E-01 17.23141 
1 1 1    7   -9   48 o   24.777   10.158   3.9851   9.2099   7.5503   12.677   0.0000   13.403   29.764   12.023   26.288   11.547 3.476437 16.66989 
1 1 1    7   -9   49 o   24.841   10.979  -0.4072   12.294  -0.4072   12.294   0.0000   0.0000   24.841   10.979  ?   ?  0.000000 10.97921 
1 1 1    7   -9   50 o   43.314   13.541   27.407   14.925   27.407   14.925   0.0000   0.0000   43.314   13.541  ?   ?  0.000000 13.54087 
1 1 1    7   -8    0 o  695.975   23.560  5597.40  375.361   0.0000   0.0000  5597.40  375.361  ?   ?   695.975   23.560 0.000000 23.56043 
1 1 1    7   -8    1 o  298.262   8.6891  1021.57   59.348  922.620   83.409  1123.04   84.464  283.107   12.886  312.501   11.811 -29.39404 17.47993 
1 1 1    7   -8    2 o  443.941   16.169  2270.01  164.277   0.0000   0.0000  2270.01  164.277  ?   ?   443.941   16.169 0.000000 16.16884 
1 1 1    7   -8    3 o  436.145   15.910  2190.86  158.812   0.0000   0.0000  2190.86  158.812  ?   ?   436.145   15.910 0.000000 15.91044 
1 1 1    7   -8    4 o  170.890   9.5776  336.212   37.371   0.0000   0.0000  336.212   37.371  ?   ?   170.890   9.5776 0.000000 9.577559 
1 1 1    7   -8    5 f  433.751   11.053  2161.58  109.815  2126.00  154.523  2197.89  156.094  429.647   15.715  436.874   15.611 -7.226410 22.15088 
1 1 1    7   -8    6 o  1043.95   24.066 12592.89  575.938 12983.27  813.701 12200.98  815.300  1055.45   33.673  1022.54   34.832 32.91534 48.44704 
1 1 1    7   -8    7 o  808.808   18.817  7535.06  348.892  7411.84  492.708  7658.97  494.110  799.689   26.915  813.048   26.545 -13.35852 37.80293 
1 1 1    7   -8    8 o   30.928   6.7528   11.400   4.6532   4.5840   6.4223   18.931   6.7511   23.431   8.8092   39.957   7.6488 -16.52554 11.66648 
1 1 1    7   -8    9 o  284.114   8.1386  926.799   52.953  889.047   74.398  965.561   75.386  278.008   11.700  289.772   11.371 -11.76389 16.31486 
1 1 1    7   -8   10 o  104.670   5.7069  126.002   13.642  136.393   19.126  115.239   19.464  108.772   7.7203   99.856   8.5862 8.915306 11.54666 
1 1 1    7   -8   11 o  410.695   10.481  1936.96   98.593  2007.35  138.963  1865.62  139.904  417.739   14.533  402.636   15.184 15.10272 21.01848 
1 1 1    7   -8   12 o  581.555   13.919  3884.00  185.566  3987.34  261.971  3779.93  262.890  588.390   19.449  572.778   20.052 15.61218 27.93440 
1 1 1    7   -8   13 o  746.968   24.709  6436.05  422.534  6436.05  422.534   0.0000   0.0000  746.968   24.709  ?   ?  0.000000 24.70917 
1 1 1    7   -8   14 o  627.816   21.067  4538.19  302.775  4538.19  302.775   0.0000   0.0000  627.816   21.067  ?   ?  0.000000 21.06704 
1 1 1    7   -8   15 o  445.904   15.719  2285.76  160.433  2285.76  160.433   0.0000   0.0000  445.904   15.719  ?   ?  0.000000 15.71929 
1 1 1    7   -8   16 o  583.911   13.936  3913.11  186.548  3951.06  263.376  3874.90  264.263  586.039   19.632  580.328   19.893 5.710876 27.94917 
1 1 1    7   -8   17 o  130.012   5.8357  194.182   17.349  187.154   24.397  201.372   24.675  127.474   8.3954  132.263   8.1779 -4.788994 11.72015 
1 1 1    7   -8   18 o  721.023   16.832  5971.02  278.224  5942.35  393.115  5999.80  393.823  718.156   23.912  721.635   23.839 -3.478455 33.76445 
1 1 1    7   -8   19 o  749.464   17.462  6453.58  300.013  6632.15  423.986  6274.52  424.579  758.518   24.415  737.635   25.145 20.88281 35.04790 
1 1 1    7   -8   20 o  796.327   26.271  7319.60  478.926   0.0000   0.0000  7319.60  478.926  ?   ?   796.327   26.271 0.000000 26.27077 
1 1 1    7   -8   21 o  415.664   14.970  1987.35  142.418   0.0000   0.0000  1987.35  142.418  ?   ?   415.664   14.970 0.000000 14.97038 
1 1 1    7   -8   22 o  633.724   14.998  4615.35  217.890  4505.37  307.866  4725.72  308.421  624.902   21.523  640.108   21.047 -15.20642 30.10303 
1 1 1    7   -8   23 o  330.891   12.642  1259.66   95.721  1259.66   95.721   0.0000   0.0000  330.891   12.642  ?   ?  0.000000 12.64224 
1 1 1    7   -8   24 o  153.347   6.1822  270.160   21.688  245.240   30.449  295.822   30.900  145.876   9.1514  160.326   8.4368 -14.44974 12.44706 
1 1 1    7   -8   25 o  794.112   26.471  7350.90  481.220   0.0000   0.0000  7350.90  481.220  ?   ?   794.112   26.471 0.000000 26.47099 
1 1 1    7   -8   26 o  226.534   7.1857  589.653   37.269  601.133   52.482  577.975   52.935  228.468   10.045  223.984   10.337 4.484192 14.41370 
1 1 1    7   -8   27 o  218.044   7.0681  546.436   35.284  551.807   49.702  540.980   50.098  218.826   9.9336  216.642   10.115 2.183243 14.17729 
1 1 1    7   -8   28 o  490.343   17.225  2791.62  193.324  2791.62  193.324   0.0000   0.0000  490.343   17.225  ?   ?  0.000000 17.22509 
1 1 1    7   -8   29 o  145.199   8.6680  243.347   28.721  243.347   28.721   0.0000   0.0000  145.199   8.6680  ?   ?  0.000000 8.668007 
1 1 1    7   -8   30 o  258.312   7.7339  767.894   45.746  711.662   64.345  825.365   65.050  248.085   11.344  267.344   10.635 -19.25815 15.54977 
1 1 1    7   -8   31 o  120.055   5.9878  165.976   16.428  152.887   22.838  180.009   23.648  114.899   8.7359  124.783   8.3141 -9.884026 12.05985 
1 1 1    7   -8   32 o  347.125   9.3617  1390.63   74.429  1440.02  105.023  1340.80  105.495  352.121   13.033  339.566   13.580 12.55435 18.82187 
1 1 1    7   -8   33 o  202.266   9.9196  473.735   45.855   0.0000   0.0000  473.735   45.855  ?   ?   202.266   9.9196 0.000000 9.919626 
1 1 1    7   -8   34 o  303.680   12.279  1072.95   85.309   0.0000   0.0000  1072.95   85.309  ?   ?   303.680   12.279 0.000000 12.27934 
1 1 1    7   -8   35 o   88.374   6.2235   90.297   12.528  102.548   17.761   78.167   17.673   93.907   8.3369   81.664   9.6248 12.24300 12.73348 
1 1 1    7   -8   36 o  341.173   9.2935  1347.78   72.619  1349.76  102.153  1345.76  103.253  339.720   13.142  339.130   13.307 0.5895996 18.70248 
1 1 1    7   -8   37 o  205.761   7.0421  488.886   33.168  467.813   46.448  510.813   47.380  200.478   10.140  209.588   9.8890 -9.109543 14.16341 
1 1 1    7   -8   38 o  215.878   7.1997  538.714   35.580  521.175   49.779  557.034   50.875  211.399   10.303  218.611   10.180 -7.211594 14.48352 
1 1 1    7   -8   39 o  149.672   6.4624  259.113   22.121  293.073   30.936  223.579   31.645  158.677   8.5359  138.102   10.064 20.57439 13.19677 
1 1 1    7   -8   41 o   49.494   12.009   30.311   13.486   30.311   13.486   0.0000   0.0000   49.494   12.009  ?   ?  0.000000 12.00919 
1 1 1    7   -8   42 f   81.152   6.6546   77.128   12.271   92.786   17.689   62.600   17.038   88.380   8.8495   71.818   10.673 16.56139 13.86436 
1 1 1    7   -8   43 o  182.150   6.9755  388.669   29.074  364.307   40.101  415.662   42.212  174.314   10.078  186.357   9.9166 -12.04291 14.13888 
1 1 1    7   -8   45 o   86.632   10.434   92.735   20.306   0.0000   0.0000   92.735   20.306  ?   ?    86.632   10.434 0.000000 10.43436 
1 1 1    7   -8   46 o   98.252   10.230  119.963   22.706   0.0000   0.0000  119.963   22.706  ?   ?    98.252   10.230 0.000000 10.23047 
1 1 1    7   -8   47 o   37.539   10.676   18.219   9.6228   21.814   13.982   14.984   13.264   40.626   13.153   35.337   12.767 5.288570 18.33044 
1 1 1    7   -8   48 o   69.518   8.2555   59.501   12.900   75.006   17.662   41.773   18.886   76.772   10.295   54.126   14.799 22.64592 18.02722 
1 1 1    7   -8   49 o   19.533   8.7531  -2.2661   8.0950  -4.4035   12.005  -0.4840   10.962   22.856   10.410   23.627   10.408 -0.7703094 14.72029 
1 1 1    7   -8   50 o   25.745   11.211   1.6348   12.397   1.6348   12.397   0.0000   0.0000   25.745   11.211  ?   ?  0.000000 11.21102 
1 1 1    7   -7    0 o  711.344   16.897  5822.81  275.547  6003.38  389.300  5641.54  390.066  720.572   23.599  698.284   24.405 22.28760 33.94859 
1 1 1    7   -7    1 o  753.189   17.780  6531.47  307.005  6760.81  433.762  6301.27  434.580  764.306   24.789  737.567   25.742 26.73932 35.73693 
1 1 1    7   -7    2 o  696.407   16.528  5580.10  263.859  5463.60  372.663  5697.22  373.646  687.331   23.686  702.002   23.250 -14.67084 33.19049 
1 1 1    7   -7    3 o  348.025   9.5536  1391.11   76.149  1466.08  107.255  1314.90  108.133  356.976   13.129  337.957   13.987 19.01929 19.18349 
1 1 1    7   -7    4 o  480.448   17.138  2659.81  188.459   0.0000   0.0000  2659.81  188.459  ?   ?   480.448   17.138 0.000000 17.13831 
1 1 1    7   -7    5 o  374.254   14.178  1612.20  121.424   0.0000   0.0000  1612.20  121.424  ?   ?   374.254   14.178 0.000000 14.17832 
1 1 1    7   -7    6 o  517.907   18.144  3092.32  215.083   0.0000   0.0000  3092.32  215.083  ?   ?   517.907   18.144 0.000000 18.14375 
1 1 1    7   -7    7 o  402.489   10.409  1860.95   95.959  1821.69  135.120  1900.91  136.302  397.762   14.844  406.354   14.656 -8.592041 20.86015 
1 1 1    7   -7    8 o  420.138   10.712  2027.92  103.083  1939.32  145.186  2117.98  146.384  410.336   15.462  428.916   14.910 -18.58032 21.47991 
1 1 1    7   -7    9 o  413.373   10.552  1962.99   99.909  1847.19  140.725  2080.68  141.866  400.482   15.357  425.172   14.577 -24.68961 21.17316 
1 1 1    7   -7   10 o  507.702   12.408  2960.80  144.419  2879.98  203.709  3042.47  204.773  499.850   17.806  513.837   17.409 -13.98706 24.90240 
1 1 1    7   -7   11 o  538.160   12.999  3326.82  160.363  3102.68  226.242  3553.13  227.338  518.728   19.058  555.346   17.880 -36.61749 26.13249 
1 1 1    7   -7   12 f  449.712   11.216  2321.51  115.630  2288.06  163.011  2355.38  164.045  445.844   15.975  452.378   15.843 -6.534760 22.49874 
1 1 1    7   -7   13 o  653.073   15.401  4900.27  230.572  4824.82  325.571  4976.19  326.587  646.866   21.987  656.994   21.714 -10.12787 30.90170 
1 1 1    7   -7   14 o  573.114   13.689  3770.93  179.848  3546.03  253.826  3997.67  254.865  554.902   19.986  589.366   18.888 -34.46399 27.49922 
1 1 1    7   -7   15 o  612.158   20.593  4313.79  288.576  4313.79  288.576   0.0000   0.0000  612.158   20.593  ?   ?  0.000000 20.59284 
1 1 1    7   -7   16 o  237.777   10.258  649.719   55.786  649.719   55.786   0.0000   0.0000  237.777   10.258  ?   ?  0.000000 10.25839 
1 1 1    7   -7   17 f  414.822   10.506  1975.11   99.823  1956.87  140.712  1993.59  141.636  412.614   14.901  416.475   14.859 -3.861572 21.04299 
1 1 1    7   -7   18 o  1050.16   23.967 12691.13  576.995 12282.04  815.555 13101.11  816.435  1030.34   34.577  1064.47   33.499 -34.13818 48.14300 
1 1 1    7   -7   19 o  351.454   9.2889  1417.71   74.774  1392.73  105.409  1443.00  106.086  348.101   13.233  354.347   13.082 -6.245880 18.60803 
1 1 1    7   -7   20 o  359.333   9.4464  1482.10   77.747  1476.35  109.638  1487.93  110.268  358.380   13.368  359.782   13.393 -1.402100 18.92298 
1 1 1    7   -7   21 o  892.847   29.291  9219.37  598.716   0.0000   0.0000  9219.37  598.716  ?   ?   892.847   29.291 0.000000 29.29091 
1 1 1    7   -7   23 o  283.756   8.0930  924.447   52.591  907.971   74.109  941.160   74.643  280.972   11.530  286.080   11.404 -5.107880 16.21737 
1 1 1    7   -7   24 o  482.228   11.872  2671.62  131.243  2637.11  185.297  2706.37  185.916  478.240   16.928  484.514   16.764 -6.273987 23.82393 
1 1 1    7   -7   25 o   39.758   9.7730   18.878   8.8434   0.0000   0.0000   18.878   8.8434  ?   ?    39.758   9.7730 0.000000 9.772964 
1 1 1    7   -7   26 o  423.667   10.743  2064.89  104.260  2121.54  147.163  2007.79  147.731  428.711   14.997  416.949   15.483 11.76205 21.55506 
1 1 1    7   -7   27 o  373.628   9.7743  1606.03   83.648  1580.18  117.998  1632.13  118.595  369.902   13.940  375.973   13.783 -6.070221 19.60358 
1 1 1    7   -7   28 o  291.571   8.2765  977.735   55.265  971.917   77.874  983.637   78.443  290.211   11.729  291.956   11.744 -1.744873 16.59840 
1 1 1    7   -7   29 o  241.675   10.525  673.987   58.174  673.987   58.174   0.0000   0.0000  241.675   10.525  ?   ?  0.000000 10.52549 
1 1 1    7   -7   30 o  345.997   13.163  1386.07  104.215  1386.07  104.215   0.0000   0.0000  345.997   13.163  ?   ?  0.000000 13.16294 
1 1 1    7   -7   31 o  230.576   7.3405  611.906   38.751  638.613   54.676  584.953   54.929  235.121   10.168  224.915   10.684 10.20631 14.74900 
1 1 1    7   -7   32 o  186.948   6.7444  402.348   28.857  406.113   40.733  398.555   40.887  187.421   9.5116  185.643   9.6405 1.778320 13.54288 
1 1 1    7   -7   33 o  261.258   7.8396  786.777   46.900  767.750   66.053  806.123   66.603  257.318   11.225  263.731   11.041 -6.412445 15.74441 
1 1 1    7   -7   34 o  132.092   8.8446  202.229   26.628   0.0000   0.0000  202.229   26.628  ?   ?   132.092   8.8446 0.000000 8.844609 
1 1 1    7   -7   35 o  279.400   11.701  907.960   74.779   0.0000   0.0000  907.960   74.779  ?   ?   279.400   11.701 0.000000 11.70088 
1 1 1    7   -7   36 o  112.962   6.1594  147.281   15.890  158.377   22.335  135.910   22.610  116.816   8.3965  108.023   9.2185 8.793457 12.46920 
1 1 1    7   -7   37 f  128.441   6.2398  190.431   18.318  189.358   25.667  191.545   26.151  127.632   8.8267  128.346   8.9439 -0.7146683 12.56600 
1 1 1    7   -7   38 o  188.228   6.8365  409.238   29.451  418.453   41.191  399.602   42.124  189.666   9.5038  185.201   9.9583 4.465088 13.76555 
1 1 1    7   -7   39 o   45.553   7.9950   24.723   8.0447   31.747   11.491   17.971   11.266   51.333   10.125   38.929   11.690 12.40344 15.46486 
1 1 1    7   -7   40 o  152.865   6.5781  270.735   22.998  290.149   32.355  250.909   32.696  157.541   8.9962  146.190   9.8129 11.35074 13.31255 
1 1 1    7   -7   41 o  113.847   9.4343  153.017   24.402  153.017   24.402   0.0000   0.0000  113.847   9.4343  ?   ?  0.000000 9.434344 
1 1 1    7   -7   42 o  136.069   9.1477  219.008   28.369  219.008   28.369   0.0000   0.0000  136.069   9.1477  ?   ?  0.000000 9.147706 
1 1 1    7   -7   43 o  129.698   9.1549  200.258   27.045  200.258   27.045   0.0000   0.0000  129.698   9.1549  ?   ?  0.000000 9.154898 
1 1 1    7   -7   44 o  112.253   6.5765  147.962   16.850  154.936   22.969  139.836   24.793  113.783   8.8761  107.345   10.197 6.438248 13.51921 
1 1 1    7   -7   45 o   76.012   10.819   71.841   18.320   0.0000   0.0000   71.841   18.320  ?   ?    76.012   10.819 0.000000 10.81862 
1 1 1    7   -7   46 f   24.994   11.039  -1.7374   12.409   0.0000   0.0000  -1.7374   12.409  ?   ?    24.994   11.039 0.000000 11.03929 
1 1 1    7   -7   47 o   83.221   7.1183   83.148   13.450   93.967   18.482   70.968   19.610   87.093   9.4061   73.898   11.986 13.19566 15.23629 
1 1 1    7   -7   48 o   41.289   10.871   22.355   10.430   31.474   15.811   15.330   13.877   47.692   13.725   35.618   13.030 12.07365 18.92491 
1 1 1    7   -7   49 o   49.743   9.9689   32.144   10.972   16.923   14.969   49.813   16.128   36.505   13.503   60.784   12.000 -24.27886 18.06482 
1 1 1    7   -7   50 o   42.661   9.8324   24.026   9.4186   26.937   11.848   19.028   15.525   44.240   11.557   37.501   13.772 6.738827 17.97910 
1 1 1    7   -7   51 o   33.214   11.654   14.387   10.975   14.387   10.975   0.0000   0.0000   33.214   11.654  ?   ?  0.000000 11.65362 
1 1 1    7   -6    0 o   81.493   6.2246   76.606   11.541   87.955   16.185   64.866   16.461   87.175   8.1949   74.531   9.8772 12.64454 12.83412 
1 1 1    7   -6    1 o  772.368   18.189  6867.90  322.056  6998.12  455.183  6737.35  455.729  777.588   25.570  762.792   26.100 14.79541 36.53805 
1 1 1    7   -6    2 o  302.070   8.8057  1047.83   60.912  1127.83   85.843  966.711   86.446  313.159   11.980  289.798   13.046 23.36066 17.71159 
1 1 1    7   -6    3 o  423.875   11.000  2063.93  106.795  2140.41  150.653  1986.69  151.411  431.230   15.264  415.358   15.931 15.87241 22.06289 
1 1 1    7   -6    4 o  245.386   7.7878  691.404   43.754  675.629   61.529  707.541   62.231  242.346   11.105  248.025   10.972 -5.679245 15.61081 
1 1 1    7   -6    5 o  682.262   23.056  5376.85  360.082   0.0000   0.0000  5376.85  360.082  ?   ?   682.262   23.056 0.000000 23.05557 
1 1 1    7   -6    6 o  708.538   23.831  5802.90  386.527   0.0000   0.0000  5802.90  386.527  ?   ?   708.538   23.831 0.000000 23.83064 
1 1 1    7   -6    7 o  319.888   12.713  1177.29   93.046   0.0000   0.0000  1177.29   93.046  ?   ?   319.888   12.713 0.000000 12.71348 
1 1 1    7   -6    8 o  459.794   11.575  2429.23  121.910  2643.90  171.866  2211.82  172.954  479.211   15.666  438.047   17.257 41.16412 23.30680 
1 1 1    7   -6    9 o   93.102   5.7422   99.779   12.196   81.289   16.986  119.458   17.523   83.685   8.9950  101.766   7.5652 -18.08130 11.75337 
1 1 1    7   -6   10 o  321.632   8.8370  1187.97   65.095  1182.10   91.570  1193.96   92.556  320.537   12.485  322.136   12.557 -1.599121 17.70801 
1 1 1    7   -6   11 o  132.108   5.9406  200.549   17.945  181.594   25.020  220.630   25.753  125.497   8.7515  138.435   8.1508 -12.93790 11.95931 
1 1 1    7   -6   12 o  128.093   5.8829  188.551   17.229  192.857   24.022  183.989   24.724  129.402   8.1390  126.345   8.5871 3.057693 11.83141 
1 1 1    7   -6   13 o  397.064   10.185  1810.47   92.630  1760.41  130.440  1861.40  131.563  391.151   14.572  402.258   14.290 -11.10699 20.40944 
1 1 1    7   -6   14 o  429.737   10.823  2120.53  106.539  2126.78  150.170  2114.19  151.174  429.996   15.258  428.704   15.407 1.291504 21.68417 
1 1 1    7   -6   15 o  255.187   7.5859  747.435   44.328  758.431   62.284  736.148   63.103  256.895   10.599  253.066   10.903 3.828217 15.20551 
1 1 1    7   -6   16 o  246.324   10.453  697.270   58.894  697.270   58.894   0.0000   0.0000  246.324   10.453  ?   ?  0.000000 10.45327 
1 1 1    7   -6   17 o  753.778   24.877  6546.54  429.291  6546.54  429.291   0.0000   0.0000  753.778   24.877  ?   ?  0.000000 24.87740 
1 1 1    7   -6   18 o  853.137   19.660  8364.36  384.496  8135.18  543.210  8594.47  544.312  839.743   28.258  863.287   27.539 -23.54321 39.45775 
1 1 1    7   -6   19 o  621.361   14.729  4432.29  209.803  4514.23  296.273  4349.88  297.141  626.272   20.665  614.697   21.118 11.57465 29.54624 
1 1 1    7   -6   20 o  396.393   10.143  1803.65   92.094  1726.49  129.839  1881.78  130.645  387.505   14.642  404.623   14.106 -17.11871 20.33175 
1 1 1    7   -6   21 o  571.727   19.411  3763.23  254.041  3763.23  254.041   0.0000   0.0000  571.727   19.411  ?   ?  0.000000 19.41098 
1 1 1    7   -6   22 f  462.403   16.301  2460.45  172.527   0.0000   0.0000  2460.45  172.527  ?   ?   462.403   16.301 0.000000 16.30115 
1 1 1    7   -6   23 o  477.065   16.734  2620.70  182.723   0.0000   0.0000  2620.70  182.723  ?   ?   477.065   16.734 0.000000 16.73361 
1 1 1    7   -6   24 o  182.062   9.3182  381.424   38.762   0.0000   0.0000  381.424   38.762  ?   ?   182.062   9.3182 0.000000 9.318167 
1 1 1    7   -6   25 o  564.628   13.589  3667.27  175.894  3731.78  248.392  3602.38  249.111  568.275   19.094  558.228   19.496 10.04675 27.28891 
1 1 1    7   -6   26 o  229.252   7.2264  603.774   37.931  645.063   53.364  561.615   53.924  236.745   9.8542  220.790   10.686 15.95522 14.53566 
1 1 1    7   -6   27 o  363.218   9.5695  1517.36   79.612  1485.67  112.228  1549.47  112.952  358.764   13.671  366.433   13.469 -7.669312 19.19121 
1 1 1    7   -6   28 o  494.726   12.168  2820.28  137.999  2675.57  194.757  2966.20  195.567  480.134   17.725  505.858   16.888 -25.72345 24.48197 
1 1 1    7   -6   29 o  392.459   10.160  1774.31   91.329  1742.82  128.769  1806.19  129.552  387.953   14.504  395.000   14.331 -7.046936 20.38988 
1 1 1    7   -6   30 o  302.195   12.003  1055.68   82.990  1055.68   82.990   0.0000   0.0000  302.195   12.003  ?   ?  0.000000 12.00340 
1 1 1    7   -6   31 o  118.351   8.6737  162.073   23.369  162.073   23.369   0.0000   0.0000  118.351   8.6737  ?   ?  0.000000 8.673690 
1 1 1    7   -6   32 o  183.310   6.7010  386.801   28.112  387.240   39.551  386.353   39.966  183.030   9.4582  182.802   9.5702 0.2284546 13.45537 
1 1 1    7   -6   33 o   98.384   6.1680  111.698   13.841  112.470   20.027  110.992   19.152   98.357   8.9808   97.756   8.6348 0.6012878 12.45850 
1 1 1    7   -6   34 o  189.526   6.8092  413.856   29.536  426.647   41.661  400.930   41.881  191.974   9.4959  186.012   9.8568 5.962143 13.68677 
1 1 1    7   -6   35 o   31.175   10.298   10.724   8.5509   0.0000   0.0000   10.724   8.5509  ?   ?    31.175   10.298 0.000000 10.29827 
1 1 1    7   -6   36 o   60.618   10.266   43.714   13.758   0.0000   0.0000   43.714   13.758  ?   ?    60.618   10.266 0.000000 10.26633 
1 1 1    7   -6   37 o  382.261   10.082  1696.06   88.272  1664.74  124.106  1728.12  125.578  376.273   14.414  383.447   14.311 -7.173828 20.31209 
1 1 1    7   -6   38 o  218.025   7.2327  549.245   36.099  541.614   50.404  557.281   51.727  215.645   10.225  218.708   10.346 -3.062134 14.54635 
1 1 1    7   -6   39 o  196.554   6.9501  446.827   31.267  435.666   43.543  458.709   44.927  193.205   9.8636  198.242   9.9173 -5.036682 13.98729 
1 1 1    7   -6   40 o   86.222   6.5754   86.432   12.899   96.898   18.513   76.556   17.983   90.789   9.0138   80.356   9.9761 10.43274 13.44512 
1 1 1    7   -6   41 o   63.229   7.5001   47.097   10.660   30.024   15.804   61.348   14.439   49.248   13.567   71.915   8.9514 -22.66680 16.25371 
1 1 1    7   -6   42 o  158.276   9.3576  296.129   33.802  296.129   33.802   0.0000   0.0000  158.276   9.3576  ?   ?  0.000000 9.357616 
1 1 1    7   -6   43 o   26.751   11.248   2.0167   11.705   2.0167   11.705   0.0000   0.0000   26.751   11.248  ?   ?  0.000000 11.24826 
1 1 1    7   -6   44 o   57.928   7.5230   40.095   9.7545   69.254   14.200   14.044   13.422   76.101   8.2726   35.718   12.851 40.38272 15.28344 
1 1 1    7   -6   45 o   91.661   6.6878   99.218   13.956   80.796   18.841  121.613   20.774   80.988   10.387  100.309   9.1342 -19.32116 13.83196 
1 1 1    7   -6   46 o   50.136   12.678   33.064   14.577   0.0000   0.0000   33.064   14.577  ?   ?    50.136   12.678 0.000000 12.67756 
1 1 1    7   -6   47 o   55.511   13.347   41.571   16.775   0.0000   0.0000   41.571   16.775  ?   ?    55.511   13.347 0.000000 13.34704 
1 1 1    7   -6   48 o   53.671   8.3654   35.680   9.9571   36.719   13.086   34.250   15.345   53.058   11.115   50.095   13.185 2.963421 17.24514 
1 1 1    7   -6   49 o   41.113   10.045   22.113   9.3857   33.645   12.784   8.6294   13.823   50.170   11.378   30.947   12.535 19.22270 16.92916 
1 1 1    7   -6   50 o   33.002   10.294   14.269   8.6310   16.211   11.670   11.923   12.824   35.006   12.032   32.142   12.361 2.864243 17.24988 
1 1 1    7   -6   51 o   50.806   9.1349   33.319   10.248   23.874   13.833   44.810   15.258   40.916   13.068   56.915   12.069 -15.99882 17.78842 
1 1 1    7   -5    0 o  457.463   11.733  2404.50  122.947  2241.80  173.304  2569.35  174.449  441.091   17.172  472.401   16.132 -31.30984 23.56087 
1 1 1    7   -5    1 o  1164.87   26.799 15683.59  715.639 16309.38  1011.78 15057.10  1012.35  1182.69   37.365  1135.50   38.948 47.19141 53.97310 
1 1 1    7   -5    2 o  370.030   10.020  1572.32   84.920  1485.33  119.882  1659.92  120.308  359.264   14.586  379.897   13.837 -20.63281 20.10565 
1 1 1    7   -5    3 o  380.089   10.190  1658.95   88.708  1702.06  125.143  1615.41  125.763  384.672   14.216  374.695   14.670 9.976746 20.42738 
1 1 1    7   -5    4 o  656.357   15.694  4950.83  236.144  5214.66  333.671  4686.09  334.245  672.485   21.672  637.228   22.918 35.25726 31.54250 
1 1 1    7   -5    5 o  706.770   16.725  5742.73  270.991  5862.93  382.904  5622.10  383.576  712.724   23.467  697.803   24.014 14.92169 33.57662 
1 1 1    7   -5    6 o  1010.87   23.288 11782.63  539.665 11775.13  762.649 11790.16  763.756  1007.00   33.082  1007.63   33.109 -0.6325684 46.80368 
1 1 1    7   -5    7 o  451.669   16.266  2348.53  168.145   0.0000   0.0000  2348.53  168.145  ?   ?   451.669   16.266 0.000000 16.26574 
1 1 1    7   -5    8 o  524.110   18.300  3165.59  219.534   0.0000   0.0000  3165.59  219.534  ?   ?   524.110   18.300 0.000000 18.29984 
1 1 1    7   -5    9 o  521.510   18.183  3135.12  217.056   0.0000   0.0000  3135.12  217.056  ?   ?   521.510   18.183 0.000000 18.18341 
1 1 1    7   -5   10 o  346.539   9.2984  1379.17   73.802  1298.25  103.816  1461.84  104.938  335.843   13.512  356.473   12.862 -20.63065 18.65498 
1 1 1    7   -5   11 o   64.421   5.6123   47.952   8.2057   40.041   11.518   56.105   11.693   58.410   8.8814   69.537   7.4511 -11.12740 11.59303 
1 1 1    7   -5   12 o  314.853   8.6927  1138.35   62.682  1180.03   88.162  1095.74   89.138  320.308   12.028  308.585   12.627 11.72348 17.43892 
1 1 1    7   -5   13 o   65.091   5.5778   48.939   8.2429   39.231   11.352   59.769   11.989   57.813   8.8460   71.808   7.3883 -13.99508 11.52559 
1 1 1    7   -5   14 o  436.305   10.953  2186.20  109.470  2131.13  154.212  2242.14  155.425  430.333   15.658  441.444   15.382 -11.11023 21.94943 
1 1 1    7   -5   15 o  369.166   9.6457  1564.50   81.561  1574.71  114.819  1554.10  115.877  370.094   13.556  367.644   13.773 2.450623 19.32547 
1 1 1    7   -5   16 o  363.995   9.5333  1520.76   79.481  1506.83  111.857  1534.98  112.956  362.069   13.500  365.440   13.506 -3.370361 19.09650 
1 1 1    7   -5   17 o  292.566   11.571  983.547   77.455  983.547   77.455   0.0000   0.0000  292.566   11.571  ?   ?  0.000000 11.57135 
1 1 1    7   -5   18 o  648.183   21.664  4836.16  321.451  4836.16  321.451   0.0000   0.0000  648.183   21.664  ?   ?  0.000000 21.66353 
1 1 1    7   -5   19 o  286.684   8.1116  943.240   53.257  917.851   74.835  969.294   75.807  282.610   11.575  290.445   11.408 -7.835205 16.25184 
1 1 1    7   -5   20 o  841.113   27.594  8164.18  531.357  8164.18  531.357   0.0000   0.0000  841.113   27.594  ?   ?  0.000000 27.59444 
1 1 1    7   -5   21 o  661.489   15.574  5025.65  236.173  4990.16  333.548  5061.32  334.453  658.105   22.140  662.801   22.042 -4.695862 31.24186 
1 1 1    7   -5   22 o   46.466   6.4338   25.230   6.6696   15.798   9.2475   35.454   9.6286   36.681   10.477   55.047   7.8524 -18.36654 13.09323 
1 1 1    7   -5   23 o  466.705   16.440  2507.38  175.611   0.0000   0.0000  2507.38  175.611  ?   ?   466.705   16.440 0.000000 16.43951 
1 1 1    7   -5   24 o  1146.56   37.613 15383.42  987.300   0.0000   0.0000 15383.42  987.300  ?   ?   1146.56   37.613 0.000000 37.61344 
1 1 1    7   -5   25 o   68.896   5.8493   54.832   9.1511   55.730   12.756   53.880   13.136   69.205   8.1993   67.974   8.6238 1.230865 11.89950 
1 1 1    7   -5   26 o  650.324   15.408  4874.12  229.714  4883.57  324.444  4864.61  325.287  648.822   21.844  647.525   21.945 1.297302 30.96382 
1 1 1    7   -5   27 o  269.972   7.8928  837.613   48.796  815.652   68.548  860.173   69.477  266.043   11.265  273.238   11.115 -7.195770 15.82534 
1 1 1    7   -5   28 o  117.974   5.9388  160.126   16.010  146.274   22.165  175.235   23.149  112.491   8.6619  123.228   8.2420 -10.73669 11.95652 
1 1 1    7   -5   29 o  375.836   9.8285  1626.53   84.609  1535.27  119.190  1719.23  120.125  364.194   14.304  385.602   13.611 -21.40771 19.74453 
1 1 1    7   -5   30 o  402.122   10.384  1864.08   95.645  1923.03  134.952  1804.59  135.576  407.348   14.475  394.422   15.022 12.92612 20.86049 
1 1 1    7   -5   31 o  108.712   8.6278  136.850   21.326  136.850   21.326   0.0000   0.0000  108.712   8.6278  ?   ?  0.000000 8.627837 
1 1 1    7   -5   32 o  111.586   8.6819  144.256   22.034  144.256   22.034   0.0000   0.0000  111.586   8.6819  ?   ?  0.000000 8.681931 
1 1 1    7   -5   33 o   75.777   6.2132   66.443   10.698   47.781   15.240   84.575   15.022   63.422   10.873   85.364   7.7613 -21.94241 13.35901 
1 1 1    7   -5   34 o  207.164   7.0194  494.476   33.288  485.773   46.680  503.481   47.483  204.792   9.9730  208.501   9.9630 -3.709839 14.09686 
1 1 1    7   -5   35 o  133.794   6.2599  206.361   19.147  204.703   26.622  208.138   27.557  132.886   8.7885  133.960   9.0262 -1.074127 12.59802 
1 1 1    7   -5   36 f  288.694   11.984  970.725   79.138   0.0000   0.0000  970.725   79.138  ?   ?   288.694   11.984 0.000000 11.98371 
1 1 1    7   -5   37 o  274.027   11.672  875.656   73.156   0.0000   0.0000  875.656   73.156  ?   ?   274.027   11.672 0.000000 11.67224 
1 1 1    7   -5   38 f  170.576   9.3613  338.296   36.466  338.296   36.466   0.0000   0.0000  170.576   9.3613  ?   ?  0.000000 9.361339 
1 1 1    7   -5   39 o  249.695   7.7434  722.024   44.271  723.312   61.840  720.670   63.406  248.689   10.873  248.094   11.177 0.5951233 15.59358 
1 1 1    7   -5   40 o   76.920   6.7558   68.925   11.792   79.195   17.020   59.444   16.353   81.966   9.2173   70.574   10.421 11.39188 13.91249 
1 1 1    7   -5   41 o  108.826   6.3007  137.508   15.651  126.880   22.014  148.370   22.257  103.714   9.3596  112.420   8.7039 -8.706276 12.78128 
1 1 1    7   -5   42 o   67.402   10.282   54.876   15.385   54.876   15.385   0.0000   0.0000   67.402   10.282  ?   ?  0.000000 10.28180 
1 1 1    7   -5   43 o  150.792   9.2636  270.048   31.868  270.048   31.868   0.0000   0.0000  150.792   9.2636  ?   ?  0.000000 9.263628 
1 1 1    7   -5   45 o  101.070   6.4445  120.209   14.854  138.018   20.808  101.703   21.211  107.311   8.5286   91.080   10.341 16.23110 13.40450 
1 1 1    7   -5   46 o   39.235   9.7770   19.445   8.7617   24.424   11.073   11.107   14.329   43.627   11.059   33.683   13.036 9.944195 17.09514 
1 1 1    7   -5   47 o   67.131   11.477   57.973   17.028   0.0000   0.0000   57.973   17.028  ?   ?    67.131   11.477 0.000000 11.47676 
1 1 1    7   -5   48 o   48.705   12.881   32.103   14.600   0.0000   0.0000   32.103   14.600  ?   ?    48.705   12.881 0.000000 12.88061 
1 1 1    7   -5   49 o   77.741   7.0159   73.152   12.369   70.275   16.332   77.022   18.942   74.369   9.8196   76.943   11.056 -2.574417 14.78687 
1 1 1    7   -5   50 o   73.738   7.7650   67.198   12.929   74.643   17.079   57.204   19.788   75.990   10.050   63.070   14.047 12.91974 17.27177 
1 1 1    7   -5   51 o   42.200   10.146   23.725   9.6938   19.116   12.493   30.701   15.368   37.303   12.452   45.902   13.622 -8.599628 18.45538 
1 1 1    7   -4    0 o  546.409   13.513  3429.03  169.268  3367.57  238.927  3490.97  239.837  540.589   19.311  550.457   19.035 -9.868408 27.11502 
1 1 1    7   -4    1 o  270.209   8.3804  838.296   51.849  844.022   72.924  832.442   73.734  270.912   11.770  269.027   11.986 1.884827 16.79853 
1 1 1    7   -4    2 o  535.338   13.238  3290.49  162.463  3219.24  229.575  3361.98  229.941  528.701   18.972  540.360   18.590 -11.65930 26.56195 
1 1 1    7   -4    3 o  762.946   17.955  6692.24  314.028  6593.62  443.893  6791.05  444.313  755.687   25.661  767.006   25.304 -11.31897 36.03818 
1 1 1    7   -4    4 f  569.157   13.883  3719.74  181.145  3713.42  255.846  3726.09  256.510  567.822   19.684  568.788   19.702 -0.9664307 27.85050 
1 1 1    7   -4    5 o  692.720   16.437  5514.28  261.028  5529.24  368.858  5499.27  369.442  692.392   23.272  690.493   23.373 1.899475 32.98275 
1 1 1    7   -4    6 o  703.906   16.651  5694.64  268.694  5689.58  379.667  5699.71  380.316  702.249   23.617  702.872   23.637 -0.6223755 33.41367 
1 1 1    7   -4    7 o  575.805   13.912  3807.85  183.637  3491.87  259.162  4126.46  260.245  550.373   20.577  598.603   18.989 -48.23035 27.99960 
1 1 1    7   -4    8 f  776.723   25.884  6973.65  460.252   0.0000   0.0000  6973.65  460.252  ?   ?   776.723   25.884 0.000000 25.88436 
1 1 1    7   -4    9 o  401.679   14.847  1856.85  136.481   0.0000   0.0000  1856.85  136.481  ?   ?   401.679   14.847 0.000000 14.84710 
1 1 1    7   -4   10 o  151.413   9.0027  263.996   31.108   0.0000   0.0000  263.996   31.108  ?   ?   151.413   9.0027 0.000000 9.002686 
1 1 1    7   -4   11 o  101.996   5.7831  119.683   13.467  118.324   18.752  121.131   19.351  101.227   8.1498  102.413   8.3137 -1.186150 11.64200 
1 1 1    7   -4   12 o  167.396   6.3777  321.843   24.429  310.862   34.194  333.291   34.914  164.333   9.1123  170.186   8.9808 -5.852509 12.79410 
1 1 1    7   -4   13 f  523.820   12.748  3152.11  153.078  3157.16  215.876  3147.01  217.101  523.351   18.020  522.487   18.153 0.8640747 25.57847 
1 1 1    7   -4   14 o  558.131   13.429  3578.38  171.816  3507.35  242.347  3650.16  243.628  551.610   19.194  562.786   18.910 -11.17645 26.94478 
1 1 1    7   -4   15 o  501.717   12.269  2889.62  141.117  2905.99  198.902  2873.03  200.245  502.469   17.293  499.582   17.512 2.886932 24.61133 
1 1 1    7   -4   16 o  123.947   5.8093  176.528   16.461  178.344   22.945  174.601   23.628  124.441   8.0869  123.098   8.4237 1.343697 11.67720 
1 1 1    7   -4   17 o  477.722   11.748  2618.46  128.660  2570.47  181.299  2667.15  182.615  472.789   16.754  481.627   16.564 -8.837982 23.55989 
1 1 1    7   -4   18 o  549.837   18.727  3477.35  235.699  3477.35  235.699   0.0000   0.0000  549.837   18.727  ?   ?  0.000000 18.72658 
1 1 1    7   -4   19 o  209.799   9.6347  505.901   46.215  505.901   46.215   0.0000   0.0000  209.799   9.6347  ?   ?  0.000000 9.634690 
1 1 1    7   -4   20 o  1237.93   40.140 17790.32  1137.63 17790.32  1137.63   0.0000   0.0000  1237.93   40.140  ?   ?  0.000000 40.14017 
1 1 1    7   -4   21 o  581.314   13.907  3879.44  185.328  3967.14  261.537  3790.98  262.654  587.091   19.459  573.827   19.997 13.26447 27.90260 
1 1 1    7   -4   22 o  472.961   16.611  2573.67  179.825   0.0000   0.0000  2573.67  179.825  ?   ?   472.961   16.611 0.000000 16.61121 
1 1 1    7   -4   23 o  1021.21   23.421 12025.08  548.289 12076.26  774.885 11973.77  775.911  1019.80   33.189  1015.39   33.379 4.415771 47.07110 
1 1 1    7   -4   24 o  608.718   20.631  4276.08  287.485   0.0000   0.0000  4276.08  287.485  ?   ?   608.718   20.631 0.000000 20.63136 
1 1 1    7   -4   25 f  548.704   18.873  3476.07  237.049   0.0000   0.0000  3476.07  237.049  ?   ?   548.704   18.873 0.000000 18.87327 
1 1 1    7   -4   26 o  733.848   17.180  6212.77  289.024  5995.95  408.211  6430.71  409.275  718.004   24.838  743.951   24.029 -25.94684 34.55902 
1 1 1    7   -4   27 o  396.984   10.211  1812.74   92.846  1738.93  130.779  1887.75  131.835  388.076   14.727  404.457   14.241 -16.38174 20.48623 
1 1 1    7   -4   28 o  280.431   8.0692  904.103   51.821  813.291   72.770  997.533   73.811  265.471   11.988  294.216   10.963 -28.74414 16.24506 
1 1 1    7   -4   29 o  108.117   6.0250  134.592   14.874  130.228   21.009  138.977   21.061  106.077   8.7164  109.636   8.4447 -3.558990 12.13624 
1 1 1    7   -4   30 o   80.165   6.2588   74.240   11.411   67.119   15.948   81.711   16.334   75.800   9.3776   83.852   8.6200 -8.051750 12.73746 
1 1 1    7   -4   31 o  291.533   8.3310  978.523   55.621  971.799   78.215  985.403   79.112  289.885   11.794  291.898   11.847 -2.013702 16.71717 
1 1 1    7   -4   32 o   67.626   9.2952   53.671   14.029   53.671   14.029   0.0000   0.0000   67.626   9.2952  ?   ?  0.000000 9.295250 
1 1 1    7   -4   33 o  282.759   11.594  926.698   74.994  926.698   74.994   0.0000   0.0000  282.759   11.594  ?   ?  0.000000 11.59400 
1 1 1    7   -4   34 o  324.649   8.9275  1216.77   66.379  1116.28   93.249  1319.99   94.512  309.642   13.167  337.100   12.250 -27.45871 17.98432 
1 1 1    7   -4   35 o  371.966   9.8342  1600.74   83.784  1512.29  117.714  1691.56  119.277  359.677   14.305  380.738   13.688 -21.06137 19.79876 
1 1 1    7   -4   36 o  170.313   6.5791  334.388   25.639  300.542   35.831  369.898   36.701  160.885   9.7611  178.711   8.9872 -17.82552 13.26834 
1 1 1    7   -4   37 o  285.840   11.964  953.144   78.225   0.0000   0.0000  953.144   78.225  ?   ?   285.840   11.964 0.000000 11.96426 
1 1 1    7   -4   38 o  320.927   12.913  1207.57   94.805   0.0000   0.0000  1207.57   94.805  ?   ?   320.927   12.913 0.000000 12.91261 
1 1 1    7   -4   39 o  168.768   6.6781  329.200   25.786  355.786   36.027  301.272   36.924  174.876   9.0170  160.581   10.081 14.29492 13.52546 
1 1 1    7   -4   40 o  123.463   6.3140  176.470   17.811  152.067   24.980  201.706   25.403  113.804   9.6664  131.515   8.4709 -17.71075 12.85289 
1 1 1    7   -4   41 o   76.558   9.6561   69.673   16.571   69.673   16.571   0.0000   0.0000   76.558   9.6561  ?   ?  0.000000 9.656076 
1 1 1    7   -4   42 o  133.444   9.3255  210.430   28.348   0.0000   0.0000  210.430   28.348  ?   ?   133.444   9.3255 0.000000 9.325479 
1 1 1    7   -4   43 o  176.918   9.9999  373.142   40.392   0.0000   0.0000  373.142   40.392  ?   ?   176.918   9.9999 0.000000 9.999915 
1 1 1    7   -4   44 o   26.942   10.677   5.2916   9.8031   5.2916   9.8031   0.0000   0.0000   26.942   10.677  ?   ?  0.000000 10.67667 
1 1 1    7   -4   45 o   76.047   10.001   70.827   17.014   70.827   17.014   0.0000   0.0000   76.047   10.001  ?   ?  0.000000 10.00147 
1 1 1    7   -4   46 o   62.971   7.7226   47.811   10.915   40.930   14.038   58.334   17.359   56.708   11.196   67.747   11.594 -11.03877 16.11681 
1 1 1    7   -4   47 o   74.387   7.4509   66.646   12.535   63.431   16.522   71.006   19.241   70.947   10.473   74.360   11.671 -3.413521 15.68124 
1 1 1    7   -4   48 o   21.530   9.7484  -4.0917   10.340   0.0000   0.0000  -4.0917   10.340  ?   ?    21.530   9.7484 0.000000 9.748372 
1 1 1    7   -4   49 o   31.214   12.548   8.9633   13.735   0.0000   0.0000   8.9633   13.735  ?   ?    31.214   12.548 0.000000 12.54771 
1 1 1    7   -4   50 o   71.586   7.9568   63.512   12.837   61.904   16.340   66.104   20.750   68.669   10.731   68.387   13.713 0.2819290 17.41280 
1 1 1    7   -4   51 o   40.122   10.935   21.828   10.331   29.783   12.106   0.5098   19.817   46.664   11.413   30.427   13.660 16.23680 17.80055 
1 1 1    7   -3    0 o  348.452   9.7602  1394.12   77.889  1375.53  110.284  1412.62  110.019  345.810   13.940  350.468   13.720 -4.658539 19.55943 
1 1 1    7   -3    1 o  139.928   6.6834  225.030   21.377  207.110   30.016  243.474   30.451  134.001   9.8398  145.399   9.1827 -11.39778 13.45891 
1 1 1    7   -3    2 f  214.393   7.5221  527.763   36.913  480.455   51.843  576.407   52.570  204.324   11.110  223.911   10.269 -19.58710 15.12864 
1 1 1    7   -3    3 o  1274.71   29.161 18760.27  852.149 18993.17  1204.94 18527.24  1205.30  1277.39   41.202  1261.35   41.741 16.03467 58.65018 
1 1 1    7   -3    4 o  389.591   10.386  1742.57   92.673  1790.96  130.895  1693.94  131.225  394.667   14.492  383.775   14.944 10.89285 20.81703 
1 1 1    7   -3    5 o  1463.88   33.368 24797.66  1119.79 24257.36  1583.26 25338.46  1583.99  1439.80   48.035  1472.21   46.994 -32.41064 67.19958 
1 1 1    7   -3    6 o  788.419   18.480  7146.48  334.015  7412.14  472.082  6880.18  472.656  801.403   25.729  771.864   26.752 29.53864 37.11729 
1 1 1    7   -3    7 f  490.911   12.260  2766.18  137.973  2884.76  194.829  2646.88  195.419  500.716   16.998  479.510   17.808 21.20523 24.61844 
1 1 1    7   -3    8 o  562.724   13.680  3636.38  176.468  3647.56  249.038  3625.09  250.092  562.738   19.333  560.980   19.477 1.758362 27.44287 
1 1 1    7   -3    9 o  654.314   22.162  4939.26  331.946   0.0000   0.0000  4939.26  331.946  ?   ?   654.314   22.162 0.000000 22.16201 
1 1 1    7   -3   10 f  325.958   12.855  1222.22   95.868   0.0000   0.0000  1222.22   95.868  ?   ?   325.958   12.855 0.000000 12.85478 
1 1 1    7   -3   11 o  459.869   16.416  2436.11  172.789   0.0000   0.0000  2436.11  172.789  ?   ?   459.869   16.416 0.000000 16.41647 
1 1 1    7   -3   12 o  555.796   13.466  3550.25  171.575  3668.80  241.974  3430.37  243.318  563.991   18.741  545.195   19.500 18.79608 27.04574 
1 1 1    7   -3   13 o  169.960   6.3968  331.764   24.879  327.040   34.730  336.744   35.657  168.576   9.0198  171.058   9.1258 -2.481842 12.83109 
1 1 1    7   -3   14 o  607.883   14.478  4246.94  201.757  4166.81  284.631  4327.86  286.029  600.931   20.692  612.504   20.399 -11.57281 29.05660 
1 1 1    7   -3   15 o  686.674   16.173  5419.98  254.589  5592.05  359.332  5246.54  360.760  696.205   22.544  674.165   23.378 22.03992 32.47728 
1 1 1    7   -3   16 o  690.986   16.216  5485.52  256.870  5458.56  362.494  5512.72  364.051  688.096   23.013  691.508   22.997 -3.412231 32.53359 
1 1 1    7   -3   17 o  406.541   10.374  1897.18   96.607  1933.12  135.951  1860.52  137.305  410.097   14.484  402.278   14.915 7.818878 20.79002 
1 1 1    7   -3   18 o  732.306   17.110  6159.01  287.229  6314.82  405.453  6002.05  406.959  740.433   23.918  721.737   24.633 18.69659 34.33418 
1 1 1    7   -3   19 o  751.223   24.797  6502.19  426.447  6502.19  426.447   0.0000   0.0000  751.223   24.797  ?   ?  0.000000 24.79661 
1 1 1    7   -3   20 o  569.323   19.308  3729.40  251.639  3729.40  251.639   0.0000   0.0000  569.323   19.308  ?   ?  0.000000 19.30849 
1 1 1    7   -3   22 o  1015.33   23.241 11873.27  540.945 11658.98  764.351 12088.30  765.674  1003.07   33.286  1021.57   32.737 -18.50043 46.68712 
1 1 1    7   -3   23 o  656.905   15.513  4958.78  233.618  5055.61  329.777  4861.23  330.997  662.127   21.756  649.165   22.275 12.96222 31.13631 
1 1 1    7   -3   24 o  100.027   5.7477  115.111   13.124  121.979   18.289  107.820   18.845  102.823   7.8174   96.560   8.6035 6.262573 11.62462 
1 1 1    7   -3   25 o  499.839   12.242  2870.74  140.274  2882.57  197.848  2858.78  198.910  499.965   17.288  497.866   17.455 2.098541 24.56726 
1 1 1    7   -3   26 o  621.616   21.108  4475.85  300.360   0.0000   0.0000  4475.85  300.360  ?   ?   621.616   21.108 0.000000 21.10818 
1 1 1    7   -3   27 o   55.645   9.6094   36.590   11.815   0.0000   0.0000   36.590   11.815  ?   ?    55.645   9.6094 0.000000 9.609373 
1 1 1    7   -3   28 f  184.608   6.6594  391.700   28.136  410.200   39.528  372.701   40.059  188.698   9.1652  179.782   9.7563 8.915894 13.38607 
1 1 1    7   -3   29 o  514.452   12.601  3052.17  148.613  3028.27  209.649  3076.31  210.696  510.540   17.941  514.599   17.887 -4.059082 25.33435 
1 1 1    7   -3   30 o  377.811   9.8988  1644.48   85.661  1639.21  120.657  1649.83  121.633  376.249   14.013  377.450   14.082 -1.200317 19.86620 
1 1 1    7   -3   31 o  394.095   10.230  1790.99   92.347  1805.37  130.090  1776.39  131.112  394.512   14.408  391.252   14.644 3.259644 20.54367 
1 1 1    7   -3   32 o   82.475   6.2229   78.591   11.679   73.761   16.777   83.132   16.267   79.465   9.3908   84.557   8.5076 -5.092155 12.67146 
1 1 1    7   -3   33 o   87.069   6.1054   87.545   12.109   75.657   17.020   99.732   17.233   80.459   9.4044   92.706   8.1928 -12.24703 12.47257 
1 1 1    7   -3   34 o   80.851   8.6978   76.231   15.868   76.231   15.868   0.0000   0.0000   80.851   8.6978  ?   ?  0.000000 8.697811 
1 1 1    7   -3   35 o  156.204   6.3873  281.146   22.824  261.126   31.772  302.494   32.809  150.085   9.2797  161.649   8.8878 -11.56395 12.84936 
1 1 1    7   -3   36 o  144.317   6.3325  240.112   20.899  236.840   28.863  243.718   30.302  142.936   8.8519  144.946   9.1663 -2.010132 12.74270 
1 1 1    7   -3   37 o  203.597   7.0227  478.273   32.728  475.145   45.674  481.575   46.921  202.280   9.8795  203.592   10.085 -1.312271 14.11747 
1 1 1    7   -3   38 o  153.962   9.3602  275.685   32.881   0.0000   0.0000  275.685   32.881  ?   ?   153.962   9.3602 0.000000 9.360191 
1 1 1    7   -3   39 o  222.038   10.599  575.823   53.792   0.0000   0.0000  575.823   53.792  ?   ?   222.038   10.599 0.000000 10.59865 
1 1 1    7   -3   40 o  252.732   7.8931  741.177   45.674  812.326   63.923  666.964   65.285  263.312   10.611  237.820   12.014 25.49211 16.02906 
1 1 1    7   -3   41 o  259.623   8.0086  784.859   47.608  813.995   66.473  754.174   68.217  262.552   11.069  252.176   11.833 10.37572 16.20327 
1 1 1    7   -3   42 o  202.186   7.1440  476.255   33.061  474.779   45.774  477.865   47.801  200.333   9.9986  200.715   10.424 -0.3815308 14.44440 
1 1 1    7   -3   43 o   37.495   8.8305   17.209   7.4641   15.773   11.150   18.376   10.048   36.461   11.741   38.647   10.882 -2.186089 16.00811 
1 1 1    7   -3   44 o   99.858   9.4838  119.776   21.450   0.0000   0.0000  119.776   21.450  ?   ?    99.858   9.4838 0.000000 9.483784 
1 1 1    7   -3   45 f   54.523   10.560   37.109   12.722   0.0000   0.0000   37.109   12.722  ?   ?    54.523   10.560 0.000000 10.56004 
1 1 1    7   -3   46 o   98.687   9.0134  118.196   20.166  118.196   20.166   0.0000   0.0000   98.687   9.0134  ?   ?  0.000000 9.013358 
1 1 1    7   -3   47 o   56.377   8.5842   39.136   10.745   32.811   13.997   48.211   16.766   49.865   12.317   60.602   12.484 -10.73664 17.53752 
1 1 1    7   -3   48 o   29.728   9.9620   10.621   7.9954   13.221   9.6586   4.9590   14.251   32.769   10.949   29.671   12.440 3.098166 16.57169 
1 1 1    7   -3   49 o   30.916   10.585   11.678   9.0290   9.8854   10.948   15.489   15.964   30.290   11.476   36.212   13.826 -5.922596 17.96818 
1 1 1    7   -3   50 o   59.950   15.647   54.132   21.730   0.0000   0.0000   54.132   21.730  ?   ?    59.950   15.647 0.000000 15.64709 
1 1 1    7   -3   51 f   38.281   10.854   19.769   9.9611   23.521   11.742   10.137   18.814   41.276   11.811   33.767   14.233 7.509052 18.49556 
1 1 1    7   -2    0 o  550.445   13.614  3478.73  171.788  3490.17  243.044  3467.30  242.845  550.555   19.287  548.740   19.335 1.814697 27.30956 
1 1 1    7   -2    1 o   43.142   6.6799   21.845   6.3931   26.137   9.0912   17.646   8.9922   46.982   8.7632   38.519   10.072 8.462994 13.35026 
1 1 1    7   -2    2 o   88.879   6.3419   91.035   12.837   94.735   18.049   87.248   18.261   90.455   8.8157   86.715   9.3328 3.740067 12.83811 
1 1 1    7   -2    3 o  405.663   10.723  1889.31   99.630  1672.44  140.435  2109.05  141.365  381.246   16.105  428.354   14.417 -47.10849 21.61469 
1 1 1    7   -2    4 o  920.984   21.362  9757.82  451.023  9848.93  637.658  9666.60  638.029  923.126   30.173  914.456   30.478 8.670532 42.88688 
1 1 1    7   -2    5 o  629.747   15.143  4554.12  218.608  4477.90  309.013  4630.49  309.306  623.482   21.653  634.078   21.309 -10.59528 30.37950 
1 1 1    7   -2    6 f  119.088   6.2925  163.063   17.118  152.115   24.033  174.336   24.387  114.791   9.2099  122.981   8.7064 -8.190079 12.67377 
1 1 1    7   -2    7 o   43.616   6.2987   22.264   6.1157   18.584   8.4636   26.285   8.8469   39.462   9.4755   47.153   8.4968 -7.691032 12.72713 
1 1 1    7   -2    8 o  1320.34   30.211 20150.86  914.415 21639.01  1292.82 18661.09  1293.53  1362.60   41.436  1263.55   44.727 99.04932 60.97085 
1 1 1    7   -2    9 o  1067.09   24.562 13131.94  600.840 13719.02  849.123 12543.22  850.310  1087.10   34.115  1038.77   35.761 48.32593 49.42303 
1 1 1    7   -2   10 o  445.416   11.289  2278.82  115.178  2206.42  162.235  2352.40  163.544  437.790   16.193  452.105   15.804 -14.31482 22.62696 
1 1 1    7   -2   11 o  407.479   15.018  1911.47  140.045   0.0000   0.0000  1911.47  140.045  ?   ?   407.479   15.018 0.000000 15.01782 
1 1 1    7   -2   12 o  432.429   15.657  2153.70  154.953   0.0000   0.0000  2153.70  154.953  ?   ?   432.429   15.657 0.000000 15.65685 
1 1 1    7   -2   13 o  775.933   18.109  6933.98  322.127  6893.81  454.759  6974.44  456.358  771.398   25.752  775.920   25.691 -4.522522 36.37613 
1 1 1    7   -2   14 o  344.982   9.2794  1366.72   73.319  1432.05  102.959  1299.50  104.436  352.847   12.749  336.017   13.586 16.83032 18.63119 
1 1 1    7   -2   15 o  448.225   11.238  2307.63  115.385  2346.37  162.438  2268.17  163.931  451.528   15.717  443.882   16.137 7.645508 22.52591 
1 1 1    7   -2   16 o  327.110   8.8536  1228.27   66.331  1139.19   93.054  1320.28   94.576  314.747   12.924  338.935   12.192 -24.18796 17.76722 
1 1 1    7   -2   17 o  698.542   16.383  5604.74  262.358  5629.09  370.160  5580.16  371.908  698.960   23.133  695.879   23.346 3.081482 32.86633 
1 1 1    7   -2   18 o  678.099   22.570  5294.73  350.368  5294.73  350.368   0.0000   0.0000  678.099   22.570  ?   ?  0.000000 22.57030 
1 1 1    7   -2   19 o  324.494   8.8150  1208.45   65.513  1229.56   91.927  1186.66   93.390  327.128   12.280  321.333   12.703 5.794220 17.66803 
1 1 1    7   -2   20 o  895.295   29.345  9253.11  601.473   0.0000   0.0000  9253.11  601.473  ?   ?   895.295   29.345 0.000000 29.34528 
1 1 1    7   -2   21 o  607.726   20.461  4251.84  284.653  4251.84  284.653   0.0000   0.0000  607.726   20.461  ?   ?  0.000000 20.46107 
1 1 1    7   -2   22 o  505.444   17.451  2939.54  201.898  2939.54  201.898   0.0000   0.0000  505.444   17.451  ?   ?  0.000000 17.45061 
1 1 1    7   -2   23 o  392.708   10.095  1770.72   90.809  1712.49  127.738  1830.22  129.119  385.842   14.467  398.933   14.141 -13.09024 20.23025 
1 1 1    7   -2   24 o  306.818   8.4942  1080.82   59.687  1030.76   83.793  1132.38   85.042  299.349   12.236  313.816   11.842 -14.46683 17.02845 
1 1 1    7   -2   25 o  172.488   6.4289  341.721   25.377  322.871   35.274  361.944   36.535  167.468   9.2236  177.357   9.0155 -9.889008 12.89789 
1 1 1    7   -2   26 o  500.319   12.261  2878.11  140.630  2842.87  198.190  2913.85  199.580  496.161   17.452  502.344   17.357 -6.183411 24.61338 
1 1 1    7   -2   27 o  546.501   18.908  3459.09  236.522   0.0000   0.0000  3459.09  236.522  ?   ?   546.501   18.908 0.000000 18.90756 
1 1 1    7   -2   28 o  713.854   24.109  5955.29  393.972   0.0000   0.0000  5955.29  393.972  ?   ?   713.854   24.109 0.000000 24.10909 
1 1 1    7   -2   29 o  404.543   10.416  1884.79   96.513  1930.30  135.944  1838.54  137.042  408.487   14.540  398.522   15.027 9.965027 20.91033 
1 1 1    7   -2   30 o  360.957   9.5748  1500.54   79.159  1485.59  111.391  1515.79  112.512  358.291   13.586  361.921   13.585 -3.629303 19.21303 
1 1 1    7   -2   31 o  310.342   8.6484  1109.00   61.468  1068.86   86.373  1150.19   87.497  303.932   12.423  315.371   12.125 -11.43863 17.35911 
1 1 1    7   -2   32 o  357.866   9.5499  1476.94   78.277  1485.14  110.109  1468.56  111.300  357.792   13.448  355.714   13.674 2.077484 19.17922 
1 1 1    7   -2   33 o  370.692   9.8006  1586.54   83.212  1567.61  117.006  1605.92  118.363  367.120   13.928  371.587   13.920 -4.467346 19.69125 
1 1 1    7   -2   34 o  332.847   9.1059  1279.07   69.415  1272.47   97.485  1285.86   98.866  330.799   12.880  332.494   12.996 -1.695557 18.29689 
1 1 1    7   -2   35 o   76.845   8.6490   68.971   14.972   68.971   14.972   0.0000   0.0000   76.845   8.6490  ?   ?  0.000000 8.649044 
1 1 1    7   -2   36 f  321.240   12.603  1202.59   92.628  1202.59   92.628   0.0000   0.0000  321.240   12.603  ?   ?  0.000000 12.60258 
1 1 1    7   -2   37 f   49.626   10.082   29.550   11.078   29.550   11.078   0.0000   0.0000   49.626   10.082  ?   ?  0.000000 10.08176 
1 1 1    7   -2   38 o   56.437   7.0352   37.292   8.9050   40.523   11.973   33.292   13.322   58.458   9.2410   52.487   11.399 5.971264 14.67404 
1 1 1    7   -2   39 o  125.115   6.3630  180.955   18.190  175.029   25.244  187.354   26.234  122.512   9.0524  126.766   9.0879 -4.253555 12.82713 
1 1 1    7   -2   41 o  183.693   6.8944  391.532   28.981  418.077   40.246  362.941   41.768  188.887   9.3232  175.476   10.430 13.41164 13.98967 
1 1 1    7   -2   42 o  150.536   9.5597  267.704   32.820   0.0000   0.0000  267.704   32.820  ?   ?   150.536   9.5597 0.000000 9.559695 
1 1 1    7   -2   43 o   66.258   6.9786   51.736   10.441   57.047   14.446   45.928   15.107   68.891   9.3918   61.093   11.200 7.798107 14.61632 
1 1 1    7   -2   44 o  139.869   6.5020  228.852   20.791  238.300   28.670  218.372   30.195  141.514   8.8822  134.889   9.8323 6.625046 13.25020 
1 1 1    7   -2   45 o   21.694   9.2285   0.6327   8.0311   1.2975   9.7202  -0.7975   14.256   24.078   10.194   27.495   11.997 -3.416521 15.74306 
1 1 1    7   -2   46 f  180.402   7.0599  385.230   29.141  355.106   39.424  421.508   43.265  170.357   10.141  185.564   10.210 -15.20717 14.39018 
1 1 1    7   -2   47 o   59.409   10.128   44.424   13.299   44.424   13.299   0.0000   0.0000   59.409   10.128  ?   ?  0.000000 10.12763 
1 1 1    7   -2   48 o   69.227   7.9106   58.338   12.329   34.673   15.565   98.191   20.198   50.573   13.264   88.509   10.137 -37.93591 16.69431 
1 1 1    7   -2   49 o   33.497   10.345   14.375   8.7401   9.7007   10.280   26.567   16.601   29.807   11.158   43.695   14.345 -13.88754 18.17387 
1 1 1    7   -2   50 o   46.000   15.504   31.496   19.365   0.0000   0.0000   31.496   19.365  ?   ?    46.000   15.504 0.000000 15.50442 
1 1 1    7   -2   51 o   34.230   14.178   11.592   18.186   0.0000   0.0000   11.592   18.186  ?   ?    34.230   14.178 0.000000 14.17755 
1 1 1    7   -1    0 o  308.979   9.0775  1095.98   64.228  1126.92   90.585  1064.70   91.080  313.087   12.647  304.275   13.088 8.812622 18.20014 
1 1 1    7   -1    1 o  993.962   32.727 11434.09  744.705 11434.09  744.705   0.0000   0.0000  993.962   32.727  ?   ?  0.000000 32.72709 
1 1 1    7   -1    2 o  557.424   19.538  3576.53  249.278  3576.53  249.278   0.0000   0.0000  557.424   19.538  ?   ?  0.000000 19.53757 
1 1 1    7   -1    3 o  1580.57   36.036 28920.95  1305.71 29358.72  1846.31 28482.93  1846.81  1583.95   50.913  1559.60   51.726 24.34106 72.57906 
1 1 1    7   -1    4 o  989.383   22.875 11265.15  518.820 11446.88  733.222 11082.92  734.223  994.877   32.191  978.759   32.769 16.11816 45.93585 
1 1 1    7   -1    5 o  825.344   19.298  7830.53  365.126  7920.68  516.149  7740.23  516.583  828.465   27.214  818.893   27.557 9.571716 38.72974 
1 1 1    7   -1    6 o   86.412   6.1228   86.043   12.050   81.510   17.017   90.603   17.067   83.820   8.9964   88.473   8.5201 -4.652809 12.39061 
1 1 1    7   -1    7 o  1715.42   39.085 34156.05  1537.00 34062.33  2173.23 34249.83  2174.05  1701.22   55.800  1706.01   55.663 -4.788696 78.81657 
1 1 1    7   -1    8 o  1018.23   23.446 11941.50  547.278 11786.10  773.594 12097.20  774.344  1008.51   33.507  1021.88   33.098 -13.37152 47.09810 
1 1 1    7   -1    9 o  760.337   17.865  6646.85  311.391  6849.48  439.968  6443.47  440.780  770.322   24.947  746.940   25.780 23.38196 35.87466 
1 1 1    7   -1   10 o  831.715   19.344  7961.15  368.830  7709.99  520.926  8213.62  522.285  816.253   27.880  842.747   27.069 -26.49359 38.85904 
1 1 1    7   -1   11 f  517.123   12.726  3071.42  150.867  3110.17  212.550  3032.08  214.176  519.559   17.872  512.931   18.243 6.627502 25.53881 
1 1 1    7   -1   12 o  719.065   24.148  5981.85  397.487   0.0000   0.0000  5981.85  397.487  ?   ?   719.065   24.148 0.000000 24.14752 
1 1 1    7   -1   13 o  493.658   17.403  2809.26  196.638   0.0000   0.0000  2809.26  196.638  ?   ?   493.658   17.403 0.000000 17.40293 
1 1 1    7   -1   14 o  396.952   14.656  1813.99  133.139   0.0000   0.0000  1813.99  133.139  ?   ?   396.952   14.656 0.000000 14.65595 
1 1 1    7   -1   15 o  511.214   12.498  3001.20  146.469  2976.83  206.209  3026.01  208.081  508.346   17.722  512.531   17.737 -4.185120 25.07298 
1 1 1    7   -1   16 o  611.540   14.573  4295.54  204.303  4344.21  288.030  4246.27  289.833  614.037   20.491  607.012   20.859 7.025574 29.23985 
1 1 1    7   -1   17 o  250.108   10.563  718.922   60.429  718.922   60.429   0.0000   0.0000  250.108   10.563  ?   ?  0.000000 10.56331 
1 1 1    7   -1   18 o  281.083   8.0673  906.757   51.929  931.906   72.634  880.462   74.270  284.795   11.147  276.774   11.732 8.021576 16.18314 
1 1 1    7   -1   19 o  624.477   21.089  4488.30  301.479   0.0000   0.0000  4488.30  301.479  ?   ?   624.477   21.089 0.000000 21.08940 
1 1 1    7   -1   20 o  602.200   14.318  4162.68  197.662  4100.86  278.608  4225.32  280.475  596.928   20.390  605.949   20.219 -9.020874 28.71518 
1 1 1    7   -1   21 o  454.366   11.309  2368.68  117.797  2392.02  165.742  2344.86  167.451  456.108   15.876  451.555   16.202 4.553314 22.68378 
1 1 1    7   -1   22 o  356.416   13.253  1460.28  108.100  1460.28  108.100   0.0000   0.0000  356.416   13.253  ?   ?  0.000000 13.25336 
1 1 1    7   -1   23 o  894.909   29.336  9269.43  601.023  9269.43  601.023   0.0000   0.0000  894.909   29.336  ?   ?  0.000000 29.33598 
1 1 1    7   -1   24 o  235.477   7.3065  636.601   39.394  606.279   54.980  668.591   56.472  229.594   10.474  241.144   10.239 -11.55049 14.64681 
1 1 1    7   -1   25 o  527.468   12.776  3197.17  154.485  3020.57  217.666  3376.42  219.293  511.636   18.589  541.136   17.701 -29.49973 25.66866 
1 1 1    7   -1   26 o  1173.11   26.950 16006.87  724.760 15642.71  1024.13 16372.22  1025.80  1150.07   38.901  1177.39   38.055 -27.31641 54.41929 
1 1 1    7   -1   27 o  276.635   8.0422  879.363   50.947  887.037   71.402  871.404   72.717  277.512   11.247  275.014   11.560 2.498138 16.12824 
1 1 1    7   -1   28 o  455.246   16.284  2398.32  169.675   0.0000   0.0000  2398.32  169.675  ?   ?   455.246   16.284 0.000000 16.28442 
1 1 1    7   -1   29 o  187.516   9.6630  405.509   41.398   0.0000   0.0000  405.509   41.398  ?   ?   187.516   9.6630 0.000000 9.663020 
1 1 1    7   -1   30 o   98.916   6.0001  112.740   13.542  126.316   19.005   98.737   19.301  104.528   7.9916   92.180   9.2589 12.34747 12.23081 
1 1 1    7   -1   31 o  271.205   7.9798  846.505   49.558  791.187   69.475  903.813   70.713  261.586   11.615  279.730   11.049 -18.14462 16.03040 
1 1 1    7   -1   32 o   93.355   6.0794  100.535   12.940   87.780   18.308  113.269   18.292   86.794   9.3485   98.884   8.1413 -12.09042 12.39662 
1 1 1    7   -1   33 o  355.480   9.5212  1458.42   77.520  1441.13  108.878  1476.21  110.397  352.144   13.512  356.401   13.537 -4.257172 19.12639 
1 1 1    7   -1   34 o  125.486   6.2021  181.471   17.786  190.047   24.687  172.214   25.648  128.134   8.4514  121.825   9.2529 6.309677 12.53167 
1 1 1    7   -1   35 o  116.536   6.0666  156.581   16.151  148.921   22.336  164.976   23.383  113.290   8.6660  119.283   8.6091 -5.992645 12.21538 
1 1 1    7   -1   36 o   74.157   8.7253   64.344   14.549   64.344   14.549   0.0000   0.0000   74.157   8.7253  ?   ?  0.000000 8.725286 
1 1 1    7   -1   37 o  108.755   8.4709  137.431   20.953  137.431   20.953   0.0000   0.0000  108.755   8.4709  ?   ?  0.000000 8.470883 
1 1 1    7   -1   38 o  126.156   6.3347  183.786   18.262  166.721   25.360  202.168   26.319  119.610   9.3222  131.900   8.7537 -12.29024 12.78790 
1 1 1    7   -1   39 o   62.948   10.228   47.240   14.254   47.240   14.254   0.0000   0.0000   62.948   10.228  ?   ?  0.000000 10.22843 
1 1 1    7   -1   40 o  188.252   6.9258  410.241   29.838  416.403   41.278  403.499   43.180  188.825   9.5671  185.639   10.186 3.185669 13.97407 
1 1 1    7   -1   41 o  141.570   9.5079  235.454   30.678   0.0000   0.0000  235.454   30.678  ?   ?   141.570   9.5079 0.000000 9.507892 
1 1 1    7   -1   42 o   75.878   6.8086   67.400   11.717   77.051   16.912   58.490   16.250   80.473   9.3408   69.619   10.509 10.85373 14.05994 
1 1 1    7   -1   43 o   83.212   6.4409   81.004   12.191   89.130   17.031   72.465   17.458   86.618   8.6943   77.545   10.057 9.072441 13.29451 
1 1 1    7   -1   44 o   93.697   6.8867  103.220   14.689   80.060   18.837  139.152   23.463   81.140   10.363  107.666   9.6071 -26.52594 14.13135 
1 1 1    7   -1   45 o  126.667   6.5846  188.511   19.055  180.667   25.336  198.725   28.910  122.661   9.0746  128.116   9.9207 -5.455116 13.44499 
1 1 1    7   -1   46 o   20.188   8.5816   0.6015   6.9363  -1.6311   8.3023   5.7617   12.622   20.536   9.0518   29.331   11.942 -8.794451 14.98492 
1 1 1    7   -1   47 o   74.896   7.5319   67.531   12.757   55.175   16.199   87.701   20.697   65.803   11.135   83.273   11.120 -17.47021 15.73670 
1 1 1    7   -1   48 o   73.661   9.8770   67.945   16.259   67.945   16.259   0.0000   0.0000   73.661   9.8770  ?   ?  0.000000 9.877003 
1 1 1    7   -1   49 o   37.686   11.277   18.683   10.498   18.683   10.498   0.0000   0.0000   37.686   11.277  ?   ?  0.000000 11.27656 
1 1 1    7   -1   50 o   45.437   9.5648   26.765   9.6472   18.489   12.304   39.968   15.542   37.140   12.356   53.590   12.823 -16.44951 17.80748 
1 1 1    7   -1   51 f   57.775   8.6232   42.179   11.072   40.780   13.138   45.607   20.568   55.451   10.723   54.635   15.632 0.8165932 18.95620 
1 1 1    7    0    0 f  1134.39   26.073 14832.30  678.049 14862.92  958.855 14801.67  958.956  1131.81   37.005  1129.44   37.087 2.367065 52.39154 
1 1 1    7    0    1 o  331.560   13.372  1263.88  101.428  1263.88  101.428   0.0000   0.0000  331.560   13.372  ?   ?  0.000000 13.37168 
1 1 1    7    0    2 f  1026.78   33.732 12201.72  792.916 12201.72  792.916   0.0000   0.0000  1026.78   33.732  ?   ?  0.000000 33.73187 
1 1 1    7    0    3 o  1324.06   43.199 20396.63  1309.50 20396.63  1309.50   0.0000   0.0000  1324.06   43.199  ?   ?  0.000000 43.19944 
1 1 1    7    0    5 o  642.289   15.476  4737.14  227.864  4974.88  321.752  4497.92  322.747  657.325   21.381  624.822   22.569 32.50269 31.08874 
1 1 1    7    0    6 o  1090.59   25.031 13699.27  625.802 12704.42  884.719 14695.46  885.318  1046.64   36.931  1126.64   34.318 -80.00610 50.41453 
1 1 1    7    0    7 o  282.297   8.4833  914.796   54.837  913.342   77.334  916.266   77.771  281.863   11.996  282.311   12.045 -0.4482727 16.99913 
1 1 1    7    0    8 o  851.132   19.826  8331.50  386.837  8303.10  546.620  8360.00  547.521  847.776   28.165  850.691   28.114 -2.915405 39.79542 
1 1 1    7    0    9 o  1315.03   30.036 19989.01  905.490 19662.85  1280.11 20315.62  1281.00  1297.86   43.085  1319.62   42.400 -21.76453 60.44874 
1 1 1    7    0   10 o  421.091   10.911  2036.36  105.235  2145.14  148.389  1926.29  149.264  431.836   15.012  409.091   15.947 22.74481 21.90123 
1 1 1    7    0   11 o  333.522   9.2412  1277.33   70.588  1356.04   99.187  1196.55  100.479  343.392   12.621  322.447   13.624 20.94571 18.57170 
1 1 1    7    0   12 o  844.515   19.637  8219.00  380.174  8136.25  536.666  8302.35  538.632  837.489   27.992  846.069   27.809 -8.580078 39.45728 
1 1 1    7    0   13 o  395.852   14.731  1804.41  133.447   0.0000   0.0000  1804.41  133.447  ?   ?   395.852   14.731 0.000000 14.73111 
1 1 1    7    0   14 o  293.669   12.034  992.206   80.846   0.0000   0.0000  992.206   80.846  ?   ?   293.669   12.034 0.000000 12.03435 
1 1 1    7    0   15 o  238.039   10.696  651.701   58.217   0.0000   0.0000  651.701   58.217  ?   ?   238.039   10.696 0.000000 10.69585 
1 1 1    7    0   16 o  455.596   16.056  2388.24  167.435  2388.24  167.435   0.0000   0.0000  455.596   16.056  ?   ?  0.000000 16.05634 
1 1 1    7    0   17 o  326.128   8.8650  1220.79   66.216  1174.00   92.688  1269.55   94.629  319.579   12.677  332.366   12.442 -12.78720 17.76216 
1 1 1    7    0   18 o  487.451   11.979  2726.25  133.857  2701.14  188.249  2751.93  190.373  484.662   16.969  489.200   17.001 -4.538025 24.02081 
1 1 1    7    0   19 o  325.012   12.669  1213.93   94.211   0.0000   0.0000  1213.93   94.211  ?   ?   325.012   12.669 0.000000 12.66881 
1 1 1    7    0   20 o  102.418   5.6673  120.628   13.254  106.419   18.166  136.803   19.381   95.970   8.3398  108.945   7.8121 -12.97482 11.42725 
1 1 1    7    0   21 o  1072.67   24.469 13248.83  601.695 12959.89  849.776 13539.35  852.080  1057.80   35.092  1081.43   34.414 -23.62708 49.15031 
1 1 1    7    0   22 o  766.308   17.800  6749.22  312.700  6578.43  441.221  6921.57  443.235  755.049   25.527  774.617   24.993 -19.56897 35.72527 
1 1 1    7    0   23 o  706.733   23.489  5763.19  380.028  5763.19  380.028   0.0000   0.0000  706.733   23.489  ?   ?  0.000000 23.48903 
1 1 1    7    0   24 o  544.520   18.621  3416.91  232.100  3416.91  232.100   0.0000   0.0000  544.520   18.621  ?   ?  0.000000 18.62098 
1 1 1    7    0   25 o  438.081   11.026  2205.31  110.643  2207.21  155.588  2203.37  157.373  437.729   15.530  437.321   15.723 0.4082642 22.09939 
1 1 1    7    0   26 o  199.195   6.8299  455.766   31.142  476.487   43.419  433.811   44.693  203.496   9.3321  194.084   10.079 9.411942 13.73626 
1 1 1    7    0   27 o  665.397   15.731  5107.02  239.961  4992.26  338.427  5223.06  340.292  655.334   22.561  670.488   22.170 -15.15417 31.63032 
1 1 1    7    0   28 o  450.849   11.360  2340.76  117.317  2477.46  165.147  2201.50  166.687  462.893   15.585  436.037   16.706 26.85648 22.84735 
1 1 1    7    0   29 o  317.046   12.551  1160.74   91.041   0.0000   0.0000  1160.74   91.041  ?   ?   317.046   12.551 0.000000 12.55089 
1 1 1    7    0   30 o  168.098   9.3250  326.115   35.794   0.0000   0.0000  326.115   35.794  ?   ?   168.098   9.3250 0.000000 9.325027 
1 1 1    7    0   31 o  264.692   7.8746  806.280   47.730  776.118   66.737  837.862   68.289  259.147   11.260  269.310   11.085 -10.16260 15.80107 
1 1 1    7    0   32 f  528.483   12.957  3232.99  156.975  3199.84  221.102  3266.67  222.902  522.823   18.477  528.286   18.434 -5.463318 26.09949 
1 1 1    7    0   33 o  264.544   7.9221  806.311   47.990  825.153   67.154  786.646   68.605  266.989   10.995  260.550   11.514 6.438721 15.92102 
1 1 1    7    0   34 o  140.888   6.2266  228.648   20.061  193.682   27.845  266.383   28.927  129.201   9.4668  151.811   8.3439 -22.60951 12.61911 
1 1 1    7    0   35 o  188.292   6.7917  408.530   29.268  392.533   40.579  425.877   42.256  184.068   9.6503  191.748   9.6440 -7.679947 13.64307 
1 1 1    7    0   36 o  204.773   7.0176  483.441   32.894  445.909   45.564  524.295   47.538  196.020   10.174  212.691   9.7758 -16.67059 14.10973 
1 1 1    7    0   37 o  241.593   10.581  678.359   58.462  678.359   58.462   0.0000   0.0000  241.593   10.581  ?   ?  0.000000 10.58138 
1 1 1    7    0   38 o  248.336   10.851  718.468   61.624  718.468   61.624   0.0000   0.0000  248.336   10.851  ?   ?  0.000000 10.85075 
1 1 1    7    0   39 o   31.805   9.2352   11.977   7.1295   22.196   10.778   4.0270   9.5067   42.822   10.940   26.184   10.469 16.63767 15.14217 
1 1 1    7    0   40 o  168.085   9.7244  330.373   37.311   0.0000   0.0000  330.373   37.311  ?   ?   168.085   9.7244 0.000000 9.724411 
1 1 1    7    0   41 o  246.178   7.7923  704.968   43.921  723.481   61.032  685.082   63.254  247.754   10.772  240.615   11.501 7.138824 15.75727 
1 1 1    7    0   42 o   58.980   10.256   42.170   13.364   0.0000   0.0000   42.170   13.364  ?   ?    58.980   10.256 0.000000 10.25627 
1 1 1    7    0   43 o   80.756   9.7340   78.271   17.657   0.0000   0.0000   78.271   17.657  ?   ?    80.756   9.7340 0.000000 9.734046 
1 1 1    7    0   44 f   88.973   6.8300   93.085   13.824   87.153   18.292  100.986   21.111   85.062   9.5449   91.303   10.264 -6.240883 14.01600 
1 1 1    7    0   45 o  131.378   6.7511  202.999   20.265  188.897   26.802  221.822   30.964  125.234   9.4042  135.302   10.055 -10.06725 13.76716 
1 1 1    7    0   46 o  181.890   7.0842  391.563   29.483  357.177   39.888  432.973   43.772  170.812   10.233  188.166   10.185 -17.35387 14.43831 
1 1 1    7    0   47 o   96.126   6.9373  110.111   15.184   92.893   19.632  135.747   23.956   86.434   10.098  104.639   10.112 -18.20500 14.29095 
1 1 1    7    0   48 o   37.395   10.315   17.965   9.1292   15.126   11.118   23.842   15.995   34.881   11.748   42.352   14.088 -7.470425 18.34355 
1 1 1    7    0   49 o   35.078   10.969   15.907   9.7940   15.907   9.7940   0.0000   0.0000   35.078   10.969  ?   ?  0.000000 10.96945 
1 1 1    7    0   50 o   63.429   10.400   52.345   14.598   52.345   14.598   0.0000   0.0000   63.429   10.400  ?   ?  0.000000 10.39980 
1 1 1    7    0   51 o   39.832   10.114   21.012   9.2509   12.150   11.576   36.673   15.389   31.892   11.860   50.884   13.111 -18.99181 17.67918 
1 1 1    7    1    0 o  552.232   13.634  3500.77  172.599  3567.67  244.138  3433.92  244.044  556.752   19.157  546.160   19.523 10.59229 27.35203 
1 1 1    7    1    1 o  542.571   19.096  3387.94  237.145  3387.94  237.145   0.0000   0.0000  542.571   19.096  ?   ?  0.000000 19.09570 
1 1 1    7    1    2 o  389.177   14.839  1741.44  132.146  1741.44  132.146   0.0000   0.0000  389.177   14.839  ?   ?  0.000000 14.83893 
1 1 1    7    1    3 o  866.146   28.730  8661.01  569.675  8661.01  569.675   0.0000   0.0000  866.146   28.730  ?   ?  0.000000 28.73017 
1 1 1    7    1    4 f  323.551   13.217  1203.48   97.827  1203.48   97.827   0.0000   0.0000  323.551   13.217  ?   ?  0.000000 13.21702 
1 1 1    7    1    5 o  636.766   21.812  4669.59  317.929  4669.59  317.929   0.0000   0.0000  636.766   21.812  ?   ?  0.000000 21.81186 
1 1 1    7    1    6 o  739.425   24.820  6303.65  420.121  6303.65  420.121   0.0000   0.0000  739.425   24.820  ?   ?  0.000000 24.81973 
1 1 1    7    1    7 o  1075.38   24.799 13320.68  611.356 14664.57  864.195 11974.34  864.981  1125.55   33.530  1015.82   37.207 109.7360 50.08624 
1 1 1    7    1    8 o  695.606   16.546  5559.10  263.852  5894.12  372.841  5223.00  373.444  715.162   22.771  672.925   24.248 42.23663 33.26334 
1 1 1    7    1    9 o  515.609   12.811  3051.89  151.424  3166.52  213.667  2936.22  214.628  524.534   17.795  504.984   18.572 19.55038 25.72086 
1 1 1    7    1   10 o  279.358   8.3807  895.979   53.611  937.978   75.427  853.100   76.213  285.633   11.543  272.328   12.239 13.30551 16.82357 
1 1 1    7    1   11 f  381.955   10.151  1675.47   88.804  1645.60  124.993  1705.92  126.190  378.155   14.445  385.046   14.321 -6.890900 20.34074 
1 1 1    7    1   12 o  764.591   17.940  6730.97  314.447  6710.84  443.785  6751.27  445.610  761.306   25.464  763.589   25.492 -2.283752 36.03135 
1 1 1    7    1   13 o  343.973   9.3691  1358.98   73.811  1362.22  103.438  1355.61  105.356  344.043   13.139  343.176   13.418 0.8671875 18.77962 
1 1 1    7    1   14 o  481.312   11.974  2660.79  132.123  2650.90  185.725  2670.93  187.997  479.635   16.918  481.424   17.061 -1.788879 24.02696 
1 1 1    7    1   16 o  500.726   17.590  2886.31  201.600   0.0000   0.0000  2886.31  201.600  ?   ?   500.726   17.590 0.000000 17.59002 
1 1 1    7    1   17 o  642.250   15.215  4736.86  224.010  4711.56  315.503  4762.57  318.109  639.573   21.549  643.020   21.611 -3.447632 30.51884 
1 1 1    7    1   18 o  593.802   20.246  4057.84  275.199   0.0000   0.0000  4057.84  275.199  ?   ?   593.802   20.246 0.000000 20.24612 
1 1 1    7    1   19 o  183.123   6.5550  384.980   27.473  400.986   38.028  367.503   39.735  186.777   8.9070  178.738   9.7343 8.038803 13.19433 
1 1 1    7    1   20 f  759.300   17.599  6622.71  306.336  6307.38  431.904  6941.92  434.558  739.691   25.509  776.224   24.451 -36.53333 35.33504 
1 1 1    7    1   21 o  836.202   19.266  8037.54  369.318  7708.73  520.992  8369.67  523.606  817.193   27.851  851.752   26.849 -34.55914 38.68562 
1 1 1    7    1   22 o  969.373   22.264 10816.79  494.755 10837.11  698.451 10796.33  700.935  967.722   31.526  965.847   31.700 1.875000 44.70756 
1 1 1    7    1   23 o  153.242   6.2165  269.717   21.793  253.393   29.887  288.253   31.847  148.363   8.8272  158.275   8.8121 -9.911331 12.47286 
1 1 1    7    1   24 o  430.796   15.319  2136.03  151.051  2136.03  151.051   0.0000   0.0000  430.796   15.319  ?   ?  0.000000 15.31944 
1 1 1    7    1   25 o  785.441   26.018  7153.78  467.827  7153.78  467.827   0.0000   0.0000  785.441   26.018  ?   ?  0.000000 26.01792 
1 1 1    7    1   26 o  361.507   13.439  1505.54  111.181  1505.54  111.181   0.0000   0.0000  361.507   13.439  ?   ?  0.000000 13.43909 
1 1 1    7    1   27 o  947.584   21.914 10419.31  476.032 10129.63  672.110 10710.88  674.316  927.696   31.650  954.586   30.855 -26.89008 44.20095 
1 1 1    7    1   28 o  380.246   9.9424  1663.59   86.593  1680.15  121.547  1646.52  123.397  381.445   13.923  377.529   14.284 3.915771 19.94695 
1 1 1    7    1   29 o  268.553   7.9409  829.344   48.834  843.620   68.249  814.368   69.903  270.452   11.031  265.641   11.506 4.810944 15.93985 
1 1 1    7    1   30 o   75.684   8.8033   66.761   14.989   0.0000   0.0000   66.761   14.989  ?   ?    75.684   8.8033 0.000000 8.803304 
1 1 1    7    1   31 o  237.530   10.725  651.760   58.251   0.0000   0.0000  651.760   58.251  ?   ?   237.530   10.725 0.000000 10.72534 
1 1 1    7    1   32 o  357.296   9.5575  1472.22   78.214  1466.84  109.662  1477.79  111.585  355.578   13.478  356.843   13.666 -1.265686 19.19360 
1 1 1    7    1   33 o  125.795   6.1400  182.281   17.653  177.074   24.316  188.083   25.669  123.681   8.6302  127.456   8.8401 -3.774780 12.35420 
1 1 1    7    1   34 o  162.393   6.4761  303.740   24.061  289.899   33.263  318.930   34.845  158.249   9.2089  166.011   9.1919 -7.762375 13.01132 
1 1 1    7    1   35 o   59.522   6.7691   41.289   9.0725   49.991   12.479   31.535   13.213   65.290   8.5423   51.164   11.541 14.12641 14.35837 
1 1 1    7    1   36 o  322.959   8.9631  1205.58   66.295  1190.28   92.482  1221.76   95.084  319.586   12.648  323.710   12.838 -4.124725 18.02229 
1 1 1    7    1   37 o  102.329   6.1195  120.937   14.290  113.711   19.347  129.610   21.197   98.838   8.6252  105.531   8.8431 -6.693176 12.35289 
1 1 1    7    1   38 o  100.825   9.0549  118.616   20.706  118.616   20.706   0.0000   0.0000  100.825   9.0549  ?   ?  0.000000 9.054893 
1 1 1    7    1   39 o   82.587   9.4859   80.210   17.634   80.210   17.634   0.0000   0.0000   82.587   9.4859  ?   ?  0.000000 9.485902 
1 1 1    7    1   40 o  116.185   6.3854  156.328   16.942  148.581   23.523  164.679   24.421  112.640   9.1895  118.659   9.0460 -6.019119 12.89482 
1 1 1    7    1   41 o   98.905   6.2838  113.587   14.174   94.039   19.406  135.940   20.752   89.141   9.6500  107.700   8.4732 -18.55904 12.84200 
1 1 1    7    1   42 o   83.985   6.6285   82.379   12.658   89.321   17.650   75.026   18.165   86.818   8.9985   79.094   10.260 7.723946 13.64667 
1 1 1    7    1   43 o   97.164   10.390  113.526   22.784   0.0000   0.0000  113.526   22.784  ?   ?    97.164   10.390 0.000000 10.38996 
1 1 1    7    1   44 o  118.670   10.523  170.335   28.330   0.0000   0.0000  170.335   28.330  ?   ?   118.670   10.523 0.000000 10.52263 
1 1 1    7    1   45 o  128.653   6.6447  194.549   19.531  179.010   26.036  214.547   29.535  121.896   9.3895  133.266   9.7348 -11.37059 13.52510 
1 1 1    7    1   46 o   63.716   7.8266   48.935   11.192   53.195   14.071   41.601   18.466   65.684   9.6310   55.750   14.361 9.934605 17.29116 
1 1 1    7    1   47 o   65.612   7.6347   52.018   11.269   60.765   14.569   38.990   17.780   70.163   9.2857   53.531   14.241 16.63222 17.00116 
1 1 1    7    1   48 o   49.776   8.7642   30.854   9.6356   34.236   12.166   25.163   15.783   51.611   10.636   43.312   13.971 8.298996 17.55902 
1 1 1    7    1   49 o   60.123   8.3354   44.790   11.180   35.953   13.871   61.175   18.887   51.808   11.926   67.447   12.681 -15.63871 17.40802 
1 1 1    7    1   50 o   11.243   5.6103 -14.8869   5.8748 -10.8760   6.6448 -29.2463   12.573   13.662   6.6473   16.563   8.2557 -2.900217 10.59918 
1 1 1    7    1   51 o   38.309   11.700   19.927   11.219   19.927   11.219   0.0000   0.0000   38.309   11.700  ?   ?  0.000000 11.70007 
1 1 1    7    2    0 o  1273.04   29.119 18702.93  849.808 17660.74  1201.73 19745.38  1201.89  1231.59   42.628  1303.41   40.272 -71.81885 58.64311 
1 1 1    7    2    1 o  312.502   12.901  1122.71   92.223  1122.71   92.223   0.0000   0.0000  312.502   12.901  ?   ?  0.000000 12.90103 
1 1 1    7    2    3 o  657.581   22.424  4980.66  337.541  4980.66  337.541   0.0000   0.0000  657.581   22.424  ?   ?  0.000000 22.42403 
1 1 1    7    2    4 o  418.099   15.602  2010.08  149.278  2010.08  149.278   0.0000   0.0000  418.099   15.602  ?   ?  0.000000 15.60197 
1 1 1    7    2    5 o  1070.58   35.116 13273.24  860.670 13273.24  860.670   0.0000   0.0000  1070.58   35.116  ?   ?  0.000000 35.11608 
1 1 1    7    2    6 o  552.998   19.376  3519.69  245.252  3519.69  245.252   0.0000   0.0000  552.998   19.376  ?   ?  0.000000 19.37585 
1 1 1    7    2    7 o  909.317   30.033  9556.76  625.190  9556.76  625.190   0.0000   0.0000  909.317   30.033  ?   ?  0.000000 30.03268 
1 1 1    7    2    8 o  755.922   25.307  6592.85  437.935  6592.85  437.935   0.0000   0.0000  755.922   25.307  ?   ?  0.000000 25.30735 
1 1 1    7    2    9 o  820.384   19.186  7740.96  360.824  7703.44  509.870  7778.60  510.695  816.520   27.277  820.519   27.188 -3.999329 38.51278 
1 1 1    7    2   10 o  795.506   18.629  7280.13  339.728  7097.87  479.841  7463.32  481.058  783.527   26.754  803.620   26.147 -20.09320 37.40902 
1 1 1    7    2   11 o  993.422   22.920 11384.41  521.967 11056.93  737.444 11713.18  738.904  975.156   33.036  1004.09   32.142 -28.93109 46.09217 
1 1 1    7    2   12 o  717.479   16.955  5924.40  278.874  5877.26  393.568  5971.94  395.212  712.749   24.122  718.499   24.028 -5.749878 34.04708 
1 1 1    7    2   13 o  368.778   9.8869  1562.24   83.508  1613.97  117.165  1508.83  119.055  374.470   13.671  361.970   14.376 12.50018 19.83883 
1 1 1    7    2   14 o  132.641   8.5519  202.709   25.865  202.709   25.865   0.0000   0.0000  132.641   8.5519  ?   ?  0.000000 8.551906 
1 1 1    7    2   15 o  1230.26   28.131 17517.43  793.373 17311.09  1120.50 17724.87  1123.51  1216.24   40.243  1230.94   39.867 -14.69934 56.64699 
1 1 1    7    2   16 f  733.065   24.536  6203.15  411.755   0.0000   0.0000  6203.15  411.755  ?   ?   733.065   24.536 0.000000 24.53636 
1 1 1    7    2   17 o  1303.05   42.425 19762.93  1265.63   0.0000   0.0000 19762.93  1265.63  ?   ?   1303.05   42.425 0.000000 42.42535 
1 1 1    7    2   18 o  564.826   19.433  3670.71  251.245   0.0000   0.0000  3670.71  251.245  ?   ?   564.826   19.433 0.000000 19.43256 
1 1 1    7    2   19 o  628.087   14.884  4528.50  214.305  4450.26  301.546  4608.36  304.623  621.806   21.185  632.786   21.029 -10.98041 29.84987 
1 1 1    7    2   20 o  434.771   10.948  2169.86  109.026  2137.71  152.731  2203.26  155.683  431.217   15.475  437.781   15.537 -6.564575 21.92913 
1 1 1    7    2   21 o  603.039   14.363  4174.95  198.554  4137.50  279.367  4213.18  282.250  599.505   20.357  604.965   20.381 -5.460693 28.80614 
1 1 1    7    2   22 o  392.910   10.098  1772.26   90.876  1684.82  127.207  1863.40  129.871  382.766   14.523  402.605   14.093 -19.83850 20.23708 
1 1 1    7    2   23 f  797.174   18.462  7309.66  337.390  7067.25  475.776  7554.87  478.520  781.937   26.581  808.674   25.846 -26.73743 37.07446 
1 1 1    7    2   24 o  562.885   13.536  3640.02  174.665  3577.37  245.724  3704.00  248.323  557.037   19.272  566.845   19.137 -9.807678 27.15926 
1 1 1    7    2   25 o  283.858   8.1528  925.318   52.997  903.300   73.883  948.657   76.065  280.192   11.527  287.147   11.579 -6.955048 16.33844 
1 1 1    7    2   26 o  331.946   12.649  1269.02   96.082  1269.02   96.082   0.0000   0.0000  331.946   12.649  ?   ?  0.000000 12.64946 
1 1 1    7    2   27 o  111.441   8.1075  143.345   20.571  143.345   20.571   0.0000   0.0000  111.441   8.1075  ?   ?  0.000000 8.107521 
1 1 1    7    2   28 o  587.620   14.093  3983.06  189.842  3842.34  267.319  4126.26  269.650  574.846   20.317  595.956   19.765 -21.11017 28.34475 
1 1 1    7    2   29 o  211.788   7.0449  515.668   34.156  517.941   47.418  513.216   49.243  211.962   9.7849  210.936   10.214 1.025406 14.14441 
1 1 1    7    2   30 f  422.731   10.777  2060.24  104.354  2000.91  146.476  2121.40  148.706  415.339   15.411  427.750   15.189 -12.41077 21.63773 
1 1 1    7    2   31 o  476.909   11.873  2625.71  129.805  2576.25  182.438  2676.42  184.728  470.370   16.947  479.488   16.832 -9.118683 23.88517 
1 1 1    7    2   32 o  266.480   11.461  821.831   69.848   0.0000   0.0000  821.831   69.848  ?   ?   266.480   11.461 0.000000 11.46066 
1 1 1    7    2   33 o  104.394   8.9018  126.496   21.101   0.0000   0.0000  126.496   21.101  ?   ?   104.394   8.9018 0.000000 8.901837 
1 1 1    7    2   34 o   59.161   6.4950   40.730   8.6641   35.499   12.115   46.206   12.395   54.591   10.051   62.690   8.8726 -8.098152 13.40699 
1 1 1    7    2   35 o  111.490   6.0674  143.350   15.449  131.867   21.287  156.130   22.456  106.547   8.7933  116.041   8.5006 -9.494270 12.23039 
1 1 1    7    2   36 o  198.537   6.9533  454.449   31.598  445.841   43.551  464.016   45.915  196.102   9.7180  199.991   10.047 -3.889328 13.97784 
1 1 1    7    2   37 o  284.496   11.652  942.972   75.834  942.972   75.834   0.0000   0.0000  284.496   11.652  ?   ?  0.000000 11.65221 
1 1 1    7    2   38 o   55.078   7.5914   35.665   9.3304   39.610   13.519   32.076   12.894   57.501   10.648   51.530   11.233 5.971111 15.47738 
1 1 1    7    2   40 o   97.070   9.0647  110.540   19.938  110.540   19.938   0.0000   0.0000   97.070   9.0647  ?   ?  0.000000 9.064749 
1 1 1    7    2   41 o  162.251   9.2670  308.740   34.326  308.740   34.326   0.0000   0.0000  162.251   9.2670  ?   ?  0.000000 9.267019 
1 1 1    7    2   42 o   66.268   7.4846   51.786   11.172   63.055   14.502   35.335   17.521   72.827   8.8688   53.025   14.151 19.80150 16.70047 
1 1 1    7    2   43 o   35.652   9.8961   15.550   8.3736   19.760   10.684   8.8459   13.483   40.010   11.205   32.497   12.627 7.513538 16.88152 
1 1 1    7    2   44 o   97.008   10.971  114.763   23.970   0.0000   0.0000  114.763   23.970  ?   ?    97.008   10.971 0.000000 10.97103 
1 1 1    7    2   45 o   70.242   11.750   61.909   18.253   0.0000   0.0000   61.909   18.253  ?   ?    70.242   11.750 0.000000 11.75019 
1 1 1    7    2   46 o   85.863   7.0029   87.618   13.665   88.948   17.409   85.483   22.053   85.543   9.0130   82.057   12.085 3.485939 15.07593 
1 1 1    7    2   47 o   81.721   7.0079   79.787   13.002   58.775   16.869  110.538   20.408   67.912   11.227   94.752   9.5243 -26.83951 14.72297 
1 1 1    7    2   48 o   20.860   8.8659   0.9077   7.4013  -1.9340   8.7795   7.8884   13.760   20.806   9.2327   31.014   12.527 -10.20768 15.56149 
1 1 1    7    2   49 o  100.699   6.9686  122.061   15.987  112.086   20.487  137.595   25.567   94.505   9.5889  103.478   10.944 -8.972794 14.55017 
1 1 1    7    2   50 o   64.058   8.0356   50.898   11.541   50.335   14.206   51.991   19.795   62.249   10.316   59.916   14.557 2.333435 17.84163 
1 1 1    7    2   51 o   41.153   9.9672   22.307   9.3024   16.750   11.494   32.859   15.838   35.562   11.944   47.778   13.732 -12.21648 18.20009 
1 1 1    7    3    0 o  627.403   15.134  4520.38  217.666  4529.21  308.046  4511.57  307.606  627.061   21.461  625.836   21.472 1.224854 30.35837 
1 1 1    7    3    1 o  671.628   22.821  5197.48  350.856   0.0000   0.0000  5197.48  350.856  ?   ?   671.628   22.821 0.000000 22.82086 
1 1 1    7    3    2 o  720.983   24.307  5991.90  401.177  5991.90  401.177   0.0000   0.0000  720.983   24.307  ?   ?  0.000000 24.30710 
1 1 1    7    3    3 o  1014.57   33.356 11910.50  774.755 11910.50  774.755   0.0000   0.0000  1014.57   33.356  ?   ?  0.000000 33.35587 
1 1 1    7    3    4 o  854.348   28.376  8426.47  554.983  8426.47  554.983   0.0000   0.0000  854.348   28.376  ?   ?  0.000000 28.37584 
1 1 1    7    3    5 o  260.324   11.685  779.157   69.553  779.157   69.553   0.0000   0.0000  260.324   11.685  ?   ?  0.000000 11.68457 
1 1 1    7    3    6 o  779.526   26.110  7010.36  465.936  7010.36  465.936   0.0000   0.0000  779.526   26.110  ?   ?  0.000000 26.11015 
1 1 1    7    3    7 o  1085.15   35.595 13652.55  884.273 13652.55  884.273   0.0000   0.0000  1085.15   35.595  ?   ?  0.000000 35.59464 
1 1 1    7    3    8 o  146.868   9.4240  248.453   31.562  248.453   31.562   0.0000   0.0000  146.868   9.4240  ?   ?  0.000000 9.423953 
1 1 1    7    3    9 o  159.133   9.5492  291.559   34.676  291.559   34.676   0.0000   0.0000  159.133   9.5492  ?   ?  0.000000 9.549235 
1 1 1    7    3   10 o  492.111   17.506  2788.58  197.182  2788.58  197.182   0.0000   0.0000  492.111   17.506  ?   ?  0.000000 17.50640 
1 1 1    7    3   11 o  201.521   7.2135  466.390   33.271  426.691   46.584  507.724   47.534  192.513   10.596  210.102   9.8969 -17.58940 14.49941 
1 1 1    7    3   12 o  413.137   10.775  1960.98  101.967  1901.25  143.393  2022.09  145.026  406.290   15.423  419.059   15.121 -12.76874 21.59936 
1 1 1    7    3   13 o  292.262   11.981  982.815   80.099  982.815   80.099   0.0000   0.0000  292.262   11.981  ?   ?  0.000000 11.98058 
1 1 1    7    3   14 o   48.861   6.0253   27.794   6.6062   25.077   9.1058   30.814   9.5988   45.961   8.9644   51.145   8.4840 -5.183903 12.34254 
1 1 1    7    3   15 o  126.886   6.0909  185.049   17.665  153.840   24.270  220.212   25.762  115.423   9.2498  138.312   8.1611 -22.88877 12.33543 
1 1 1    7    3   16 o  379.228   14.344  1654.04  124.479   0.0000   0.0000  1654.04  124.479  ?   ?   379.228   14.344 0.000000 14.34428 
1 1 1    7    3   17 o   94.428   8.6479  103.121   18.513   0.0000   0.0000  103.121   18.513  ?   ?    94.428   8.6479 0.000000 8.647902 
1 1 1    7    3   18 o  797.960   26.475  7341.75  483.627   0.0000   0.0000  7341.75  483.627  ?   ?   797.960   26.475 0.000000 26.47476 
1 1 1    7    3   19 o  243.439   10.906  681.185   60.706   0.0000   0.0000  681.185   60.706  ?   ?   243.439   10.906 0.000000 10.90558 
1 1 1    7    3   20 o  640.236   15.109  4706.05  221.754  4546.65  311.820  4869.16  315.427  628.389   21.678  650.384   21.184 -21.99518 30.31039 
1 1 1    7    3   21 o  181.879   6.5481  379.790   27.258  358.481   37.390  403.959   39.820  176.545   9.2711  187.436   9.2963 -10.89169 13.12914 
1 1 1    7    3   22 o  637.442   14.990  4666.79  219.044  4355.59  308.059  4985.03  311.522  614.742   21.895  657.904   20.681 -43.16174 30.11751 
1 1 1    7    3   23 o  249.487   7.6197  714.554   43.529  760.930   60.428  664.536   62.756  257.308   10.265  240.347   11.423 16.96069 15.35729 
1 1 1    7    3   24 o  498.122   12.243  2849.56  139.803  2867.28  196.291  2831.33  199.163  498.909   17.188  495.715   17.553 3.193848 24.56742 
1 1 1    7    3   25 o  281.716   8.0833  911.418   52.150  833.622   72.528  994.689   75.037  269.115   11.785  294.070   11.151 -24.95587 16.22428 
1 1 1    7    3   26 o  835.343   19.403  8062.94  371.569  7914.12  523.999  8213.44  526.969  823.691   27.790  839.330   27.424 -15.63837 39.04335 
1 1 1    7    3   27 o  204.880   9.5960  483.376   44.945  483.376   44.945   0.0000   0.0000  204.880   9.5960  ?   ?  0.000000 9.595993 
1 1 1    7    3   28 f  626.010   21.264  4563.44  304.712  4563.44  304.712   0.0000   0.0000  626.010   21.264  ?   ?  0.000000 21.26374 
1 1 1    7    3   29 o  296.116   8.3962  1008.62   56.938  964.472   79.329  1055.54   81.772  289.021   11.999  302.413   11.818 -13.39166 16.84176 
1 1 1    7    3   30 o  301.366   8.5109  1045.25   58.740  1017.77   81.862  1074.41   84.335  296.769   12.058  304.922   12.089 -8.152863 17.07427 
1 1 1    7    3   31 o  224.094   7.2360  577.766   37.125  534.289   51.401  625.178   53.677  215.044   10.458  232.718   10.085 -17.67377 14.52876 
1 1 1    7    3   32 o  369.315   9.7785  1573.56   82.715  1521.95  115.662  1627.60  118.338  361.985   13.964  374.409   13.811 -12.42438 19.64027 
1 1 1    7    3   33 o  132.676   9.0185  203.840   27.267   0.0000   0.0000  203.840   27.267  ?   ?   132.676   9.0185 0.000000 9.018512 
1 1 1    7    3   34 o  200.864   10.161  467.396   46.636   0.0000   0.0000  467.396   46.636  ?   ?   200.864   10.161 0.000000 10.16096 
1 1 1    7    3   35 o   15.810   6.9363  -1.2411   4.8230  -2.5182   6.5707   0.2508   7.1018   17.906   7.9642   20.576   8.7124 -2.670427 11.80401 
1 1 1    7    3   36 o   94.631   8.4257  104.150   18.087  104.150   18.087   0.0000   0.0000   94.631   8.4257  ?   ?  0.000000 8.425712 
1 1 1    7    3   37 o   43.031   8.5764   22.140   8.1631   29.284   11.910   15.810   11.211   49.289   10.836   37.126   11.754 12.16372 15.98637 
1 1 1    7    3   38 o   93.603   9.3381  102.492   19.771   0.0000   0.0000  102.492   19.771  ?   ?    93.603   9.3381 0.000000 9.338125 
1 1 1    7    3   39 o  118.842   9.3533  165.007   25.277   0.0000   0.0000  165.007   25.277  ?   ?   118.842   9.3533 0.000000 9.353329 
1 1 1    7    3   40 o   88.487   6.4426   90.914   12.979   80.587   18.036  102.006   18.693   82.584   9.7122   93.253   8.8498 -10.66871 13.13951 
1 1 1    7    3   41 o   93.176   8.9261  102.277   18.833  102.277   18.833   0.0000   0.0000   93.176   8.9261  ?   ?  0.000000 8.926146 
1 1 1    7    3   42 o  146.415   8.9210  252.481   29.801  252.481   29.801   0.0000   0.0000  146.415   8.9210  ?   ?  0.000000 8.920979 
1 1 1    7    3   43 o   80.000   7.0594   75.255   12.814   65.153   16.368   91.246   20.594   73.459   9.9775   86.894   10.555 -13.43483 14.52412 
1 1 1    7    3   44 o   51.174   8.3001   31.649   9.4039   32.381   12.014   30.491   15.111   51.039   10.614   48.855   13.187 2.184460 16.92831 
1 1 1    7    3   45 o   57.464   8.0253   39.814   10.284   33.910   12.798   50.575   17.278   51.853   11.101   63.012   12.403 -11.15851 16.64560 
1 1 1    7    3   46 o   33.319   13.132   9.9925   14.758   0.0000   0.0000   9.9925   14.758  ?   ?    33.319   13.132 0.000000 13.13231 
1 1 1    7    3   47 o  156.348   6.9373  290.528   24.803  260.054   32.671  331.986   38.106  145.291   9.8674  163.843   10.196 -18.55222 14.18881 
1 1 1    7    3   48 o  135.537   6.8299  218.954   21.153  212.329   27.775  228.102   32.640  131.364   9.2829  134.741   10.654 -3.376846 14.13049 
1 1 1    7    3   49 o   89.376   6.8213   96.095   13.871   91.976   18.202  101.797   21.420   85.642   9.4271   89.076   10.704 -3.434067 14.26323 
1 1 1    7    3   50 o   30.815   9.9074   12.050   7.9415   18.965   9.8939  -0.4733   13.315   37.733   10.856   25.775   11.407 11.95846 15.74743 
1 1 1    7    4    0 o  346.510   9.6221  1378.40   76.360  1372.51  108.084  1384.27  107.895  345.496   13.673  346.982   13.591 -1.485382 19.27858 
1 1 1    7    4    1 o  454.336   11.662  2370.21  121.367  2292.42  171.853  2447.61  171.425  446.386   16.824  461.326   16.235 -14.93985 23.37965 
1 1 1    7    4    2 o  451.413   16.478  2343.79  170.239  2343.79  170.239   0.0000   0.0000  451.413   16.478  ?   ?  0.000000 16.47839 
1 1 1    7    4    3 o  588.564   20.381  3988.18  274.582  3988.18  274.582   0.0000   0.0000  588.564   20.381  ?   ?  0.000000 20.38149 
1 1 1    7    4    4 o  535.872   18.902  3304.74  231.839  3304.74  231.839   0.0000   0.0000  535.872   18.902  ?   ?  0.000000 18.90199 
1 1 1    7    4    5 o  1146.82   37.539 15259.41  985.589 15259.41  985.589   0.0000   0.0000  1146.82   37.539  ?   ?  0.000000 37.53932 
1 1 1    7    4    6 o  620.781   21.340  4438.81  303.238  4438.81  303.238   0.0000   0.0000  620.781   21.340  ?   ?  0.000000 21.33989 
1 1 1    7    4    7 o  267.726   11.902  824.195   72.864  824.195   72.864   0.0000   0.0000  267.726   11.902  ?   ?  0.000000 11.90172 
1 1 1    7    4    8 o  602.787   20.828  4186.31  287.384  4186.31  287.384   0.0000   0.0000  602.787   20.828  ?   ?  0.000000 20.82825 
1 1 1    7    4    9 o  1026.36   33.763 12226.23  793.312 12226.23  793.312   0.0000   0.0000  1026.36   33.763  ?   ?  0.000000 33.76278 
1 1 1    7    4   10 o  131.904   9.1672  200.581   27.548  200.581   27.548   0.0000   0.0000  131.904   9.1672  ?   ?  0.000000 9.167233 
1 1 1    7    4   11 o  631.772   21.589  4609.01  312.216  4609.01  312.216   0.0000   0.0000  631.772   21.589  ?   ?  0.000000 21.58908 
1 1 1    7    4   12 o  946.788   31.323 10434.11  678.915 10434.11  678.915   0.0000   0.0000  946.788   31.323  ?   ?  0.000000 31.32288 
1 1 1    7    4   13 o  592.673   14.394  4038.65  195.573  4153.15  275.556  3922.43  277.619  599.817   20.068  582.743   20.815 17.07422 28.91326 
1 1 1    7    4   14 o  817.434   19.138  7697.25  358.636  7848.58  505.814  7544.27  508.572  823.033   26.845  806.675   27.542 16.35870 38.46012 
1 1 1    7    4   15 o  489.909   17.471  2764.12  195.905   0.0000   0.0000  2764.12  195.905  ?   ?   489.909   17.471 0.000000 17.47138 
1 1 1    7    4   16 o  600.202   14.438  4137.09  198.656  4170.44  279.178  4102.88  282.740  601.722   20.268  596.760   20.699 4.961609 28.96937 
1 1 1    7    4   17 o  312.836   8.7890  1123.31   62.969  1134.22   87.443  1111.56   90.752  314.157   12.165  310.956   12.758 3.201019 17.62800 
1 1 1    7    4   18 o  688.672   16.253  5445.98  256.591  5476.93  360.820  5414.32  364.964  689.646   22.854  685.632   23.253 4.013428 32.60427 
1 1 1    7    4   19 o  706.174   23.710  5744.27  383.288   0.0000   0.0000  5744.27  383.288  ?   ?   706.174   23.710 0.000000 23.70994 
1 1 1    7    4   20 o  723.025   24.213  6024.29  400.757   0.0000   0.0000  6024.29  400.757  ?   ?   723.025   24.213 0.000000 24.21260 
1 1 1    7    4   21 o  429.254   10.890  2115.39  107.075  2120.86  149.524  2109.62  153.405  429.484   15.211  428.304   15.650 1.179962 21.82415 
1 1 1    7    4   22 o  266.886   7.8641  817.607   48.062  783.917   66.422  854.630   69.631  261.133   11.121  272.674   11.163 -11.54111 15.75724 
1 1 1    7    4   23 o  292.323   8.3439  981.020   55.858  996.508   77.464  964.244   80.620  294.417   11.499  289.552   12.173 4.865143 16.74552 
1 1 1    7    4   24 o  211.413   7.0246  513.216   33.998  508.699   46.778  518.273   49.496  210.309   9.7290  212.247   10.202 -1.938446 14.09761 
1 1 1    7    4   25 o  601.386   14.362  4160.38  198.005  4082.99  278.378  4239.62  281.694  594.328   20.462  605.670   20.317 -11.34119 28.83552 
1 1 1    7    4   26 o  245.345   7.5666  691.498   42.507  716.248   58.891  664.581   61.415  249.467   10.320  240.197   11.184 9.269669 15.21795 
1 1 1    7    4   27 o  488.501   12.135  2746.46  135.891  2854.39  190.646  2634.99  193.749  496.812   16.763  477.058   17.747 19.75397 24.41241 
1 1 1    7    4   28 o  286.456   11.511  946.256   75.439  946.256   75.439   0.0000   0.0000  286.456   11.511  ?   ?  0.000000 11.51137 
1 1 1    7    4   29 o   42.201   9.1702   21.275   8.6176   21.275   8.6176   0.0000   0.0000   42.201   9.1702  ?   ?  0.000000 9.170178 
1 1 1    7    4   30 o  215.714   9.8925  536.879   48.789  536.879   48.789   0.0000   0.0000  215.714   9.8925  ?   ?  0.000000 9.892470 
1 1 1    7    4   31 o  120.444   6.0518  167.019   16.656  167.967   22.687  165.911   24.532  120.558   8.2586  119.721   9.0045 0.8366241 12.21824 
1 1 1    7    4   32 o  335.521   9.1021  1297.95   69.945  1187.55   97.427  1415.36  100.479  319.849   13.316  349.466   12.563 -29.61688 18.30691 
1 1 1    7    4   33 o  266.678   7.9961  819.620   48.829  841.890   67.676  795.440   70.520  269.637   10.971  261.877   11.777 7.759705 16.09555 
1 1 1    7    4   34 o   89.493   9.0927   93.340   18.396   0.0000   0.0000   93.340   18.396  ?   ?    89.493   9.0927 0.000000 9.092704 
1 1 1    7    4   36 o  361.492   9.7277  1512.83   80.540  1519.66  112.114  1505.55  115.776  360.617   13.586  358.669   14.108 1.947815 19.58633 
1 1 1    7    4   37 o  264.439   11.705  815.390   70.780   0.0000   0.0000  815.390   70.780  ?   ?   264.439   11.705 0.000000 11.70476 
1 1 1    7    4   38 o   78.226   6.6972   71.047   11.895   96.852   16.532   43.354   17.127   91.213   7.9869   59.774   12.879 31.43882 15.15443 
1 1 1    7    4   39 o  254.234   10.971  756.013   63.792  756.013   63.792   0.0000   0.0000  254.234   10.971  ?   ?  0.000000 10.97124 
1 1 1    7    4   40 o   76.752   6.6098   68.583   11.517   66.568   15.913   70.799   16.689   75.000   9.4661   77.343   9.6199 -2.342712 13.49622 
1 1 1    7    4   41 o   36.954   10.164   16.558   8.8779   9.6370   10.918   30.062   15.252   31.492   11.552   49.298   13.223 -17.80678 17.55879 
1 1 1    7    4   42 o  105.997   8.7478  132.645   21.067  132.645   21.067   0.0000   0.0000  105.997   8.7478  ?   ?  0.000000 8.747807 
1 1 1    7    4   43 o   50.791   10.567   31.847   11.902   31.847   11.902   0.0000   0.0000   50.791   10.567  ?   ?  0.000000 10.56675 
1 1 1    7    4   44 o   50.778   8.3427   31.201   9.3744   32.813   11.737   28.360   15.579   51.469   10.307   47.126   13.642 4.342667 17.09820 
1 1 1    7    4   45 o   32.783   9.6828   13.207   7.7799   1.3988   9.6968   34.540   13.034   24.088   10.189   52.270   11.213 -28.18178 15.15120 
1 1 1    7    4   46 o   85.958   6.7671   87.674   13.227   73.085   17.167  108.988   20.750   76.914   9.9708   94.265   9.7426 -17.35125 13.94042 
1 1 1    7    4   47 f  170.367   11.029  363.379   42.843   0.0000   0.0000  363.379   42.843  ?   ?   170.367   11.029 0.000000 11.02896 
1 1 1    7    4   48 o   38.527   13.128   19.023   13.887   0.0000   0.0000   19.023   13.887  ?   ?    38.527   13.128 0.000000 13.12832 
1 1 1    7    4   49 o   59.035   7.8082   42.876   10.308   51.685   13.083   28.455   16.740   64.126   9.1598   44.944   14.378 19.18200 17.04750 
1 1 1    7    4   50 o   46.062   8.8985   27.068   9.0561   21.943   11.392   35.868   14.928   40.231   11.671   50.739   12.829 -10.50800 17.34353 
1 1 1    7    5    0 o  361.212   9.8760  1497.93   81.703  1413.24  115.782  1581.93  115.310  350.517   14.440  370.951   13.583 -20.43430 19.82418 
1 1 1    7    5    1 o  662.936   15.855  5048.18  240.949  4987.85  340.900  5108.40  340.608  657.855   22.638  665.812   22.347 -7.957275 31.81016 
1 1 1    7    5    2 o  620.841   14.991  4426.23  213.360  4370.42  301.935  4481.91  301.538  615.954   21.415  623.813   21.116 -7.859009 30.07517 
1 1 1    7    5    3 o  561.038   19.577  3623.54  251.403  3623.54  251.403   0.0000   0.0000  561.038   19.577  ?   ?  0.000000 19.57693 
1 1 1    7    5    4 o  279.442   12.094  897.801   77.291  897.801   77.291   0.0000   0.0000  279.442   12.094  ?   ?  0.000000 12.09403 
1 1 1    7    5    5 o  1075.00   35.287 13397.21  868.424 13397.21  868.424   0.0000   0.0000  1075.00   35.287  ?   ?  0.000000 35.28700 
1 1 1    7    5    6 o  987.302   32.534 11286.57  735.351 11286.57  735.351   0.0000   0.0000  987.302   32.534  ?   ?  0.000000 32.53411 
1 1 1    7    5    7 o  397.936   15.073  1821.41  137.258  1821.41  137.258   0.0000   0.0000  397.936   15.073  ?   ?  0.000000 15.07341 
1 1 1    7    5    8 o  911.581   30.215  9620.25  630.538  9620.25  630.538   0.0000   0.0000  911.581   30.215  ?   ?  0.000000 30.21463 
1 1 1    7    5    9 o  384.660   14.729  1702.46  129.638  1702.46  129.638   0.0000   0.0000  384.660   14.729  ?   ?  0.000000 14.72856 
1 1 1    7    5   10 o  1473.54   48.565 25641.75  1638.29 25641.75  1638.29   0.0000   0.0000  1473.54   48.565  ?   ?  0.000000 48.56491 
1 1 1    7    5   11 o  348.374   13.652  1396.93  108.821  1396.93  108.821   0.0000   0.0000  348.374   13.652  ?   ?  0.000000 13.65242 
1 1 1    7    5   12 o  1039.67   34.345 12625.53  817.456 12625.53  817.456   0.0000   0.0000  1039.67   34.345  ?   ?  0.000000 34.34525 
1 1 1    7    5   13 f  277.133   11.768  883.698   74.591  883.698   74.591   0.0000   0.0000  277.133   11.768  ?   ?  0.000000 11.76757 
1 1 1    7    5   14 o  756.094   25.420  6615.01  439.978   0.0000   0.0000  6615.01  439.978  ?   ?   756.094   25.420 0.000000 25.41991 
1 1 1    7    5   15 o  629.431   15.073  4552.18  217.498  4499.78  305.961  4605.72  309.244  624.669   21.397  631.992   21.375 -7.323120 30.24489 
1 1 1    7    5   16 o  343.222   9.4590  1352.33   74.354  1448.14  103.548  1250.35  106.835  354.966   12.746  329.690   14.169 25.27582 19.05771 
1 1 1    7    5   17 o  410.012   10.642  1929.80   99.947  1978.29  139.494  1878.65  143.275  414.857   14.691  404.195   15.491 10.66113 21.34941 
1 1 1    7    5   18 o  187.763   6.7391  404.745   28.961  367.897   39.516  447.501   42.567  178.837   9.6747  197.304   9.4383 -18.46674 13.51599 
1 1 1    7    5   19 o  216.815   7.1743  539.605   35.610  539.178   48.704  540.096   52.197  216.591   9.8347  216.732   10.537 -0.1410980 14.41365 
1 1 1    7    5   20 o  280.678   11.908  905.578   76.448   0.0000   0.0000  905.578   76.448  ?   ?   280.678   11.908 0.000000 11.90824 
1 1 1    7    5   21 f  241.810   11.020  672.285   60.927   0.0000   0.0000  672.285   60.927  ?   ?   241.810   11.020 0.000000 11.01995 
1 1 1    7    5   22 o  367.918   14.057  1556.76  118.347   0.0000   0.0000  1556.76  118.347  ?   ?   367.918   14.057 0.000000 14.05741 
1 1 1    7    5   23 o  333.973   9.0982  1280.63   69.592  1286.13   96.552  1274.69  100.397  334.431   12.616  332.889   13.182 1.541901 18.24662 
1 1 1    7    5   24 f  383.309   10.045  1687.67   88.195  1725.20  122.858  1647.76  126.683  387.183   13.864  378.295   14.636 8.888733 20.15964 
1 1 1    7    5   25 o  782.544   18.246  7062.33  327.321  6953.80  460.843  7172.82  464.989  773.649   26.021  785.821   25.847 -12.17212 36.67666 
1 1 1    7    5   26 o  317.285   8.7577  1156.85   63.639  1101.14   88.301  1217.07   91.799  309.132   12.486  325.042   12.342 -15.91043 17.55634 
1 1 1    7    5   27 o  384.057   10.040  1696.78   88.322  1682.38  123.134  1712.03  126.758  381.759   14.094  385.056   14.385 -3.296661 20.13892 
1 1 1    7    5   28 o  643.058   15.325  4778.77  225.920  4717.72  317.686  4841.22  321.343  635.932   21.824  644.228   21.790 -8.296143 30.83963 
1 1 1    7    5   29 o  488.246   12.053  2748.78  134.908  2614.57  189.053  2888.03  192.573  474.337   17.415  498.765   16.867 -24.42761 24.24412 
1 1 1    7    5   30 o  353.713   13.310  1448.07  107.731  1448.07  107.731   0.0000   0.0000  353.713   13.310  ?   ?  0.000000 13.30964 
1 1 1    7    5   31 o  222.886   10.055  573.703   51.243  573.703   51.243   0.0000   0.0000  222.886   10.055  ?   ?  0.000000 10.05469 
1 1 1    7    5   32 o   68.050   5.9780   53.608   9.2312   47.826   12.401   60.794   13.825   63.863   8.6961   72.167   8.5204 -8.304188 12.17454 
1 1 1    7    5   33 o  308.172   8.6898  1095.43   61.329  1081.00   85.063  1111.05   88.505  305.214   12.182  309.331   12.507 -4.117310 17.45887 
1 1 1    7    5   34 o  298.552   8.5082  1028.52   58.172  987.630   80.561  1073.06   84.086  291.566   12.079  303.930   12.093 -12.36398 17.09194 
1 1 1    7    5   35 o   96.277   9.0613  107.950   19.764   0.0000   0.0000  107.950   19.764  ?   ?    96.277   9.0613 0.000000 9.061295 
1 1 1    7    5   36 o  181.247   10.003  381.421   41.400   0.0000   0.0000  381.421   41.400  ?   ?   181.247   10.003 0.000000 10.00260 
1 1 1    7    5   37 o  109.691   6.2633  138.984   15.684  139.456   21.523  138.449   22.903  109.500   8.6444  108.987   9.2543 0.5133209 12.66364 
1 1 1    7    5   38 o   80.326   6.6168   74.874   12.076  102.183   16.843   45.984   17.324   93.711   7.9143   61.618   12.687 32.09332 14.95330 
1 1 1    7    5   39 o  198.246   7.0790  454.642   32.120  455.265   43.956  453.927   47.052  197.581   9.7344  197.032   10.454 0.5491486 14.28477 
1 1 1    7    5   40 o  217.463   7.3775  548.571   36.725  524.403   49.902  577.129   54.244  211.411   10.328  221.617   10.709 -10.20613 14.87746 
1 1 1    7    5   41 o  111.236   6.5107  143.842   16.530  144.728   21.828  142.649   25.311  110.993   8.6467  109.677   10.183 1.315918 13.35898 
1 1 1    7    5   42 o   45.448   8.6788   24.994   8.7124   13.105   11.126   43.844   14.009   34.280   11.749   60.003   10.571 -25.72281 15.80437 
1 1 1    7    5   43 o  177.346   6.9219  367.726   28.087  340.934   37.692  401.182   42.119  169.118   9.7636  183.277   10.063 -14.15948 14.02130 
1 1 1    7    5   44 o   48.427   10.508   29.223   11.330   29.223   11.330   0.0000   0.0000   48.427   10.508  ?   ?  0.000000 10.50808 
1 1 1    7    5   45 o   67.562   9.4541   55.800   14.243   55.800   14.243   0.0000   0.0000   67.562   9.4541  ?   ?  0.000000 9.454148 
1 1 1    7    5   46 o  106.080   6.7274  133.294   16.276  143.162   21.412  119.790   25.048  108.824   8.6541   97.662   11.402 11.16241 14.31444 
1 1 1    7    5   47 o   14.303   6.7425  -5.9776   5.7379  -8.4887   6.9966  -0.8202   10.027   15.227   7.2554   22.925   10.031 -7.698359 12.37988 
1 1 1    7    5   48 o   32.982   12.381   12.012   12.677   0.0000   0.0000   12.012   12.677  ?   ?    32.982   12.381 0.000000 12.38138 
1 1 1    7    5   49 o   29.012   11.806   6.7894   12.328   0.0000   0.0000   6.7894   12.328  ?   ?    29.012   11.806 0.000000 11.80601 
1 1 1    7    5   50 o   22.392   8.9300   3.9203   6.9001   10.436   8.3662  -9.9400   12.202   29.337   10.183   21.003   9.8797 8.333609 14.18774 
1 1 1    7    6    0 o  877.568   20.419  8862.05  410.784  8866.41  581.385  8857.70  580.489  875.574   29.005  875.152   28.974 0.4223633 40.99740 
1 1 1    7    6    1 o  700.146   16.617  5632.80  266.713  5775.52  377.581  5490.67  376.798  707.736   23.304  689.944   23.859 17.79144 33.35154 
1 1 1    7    6    2 o  458.785   11.719  2417.09  123.149  2479.01  174.301  2355.37  174.017  464.220   16.404  452.440   16.807 11.77994 23.48564 
1 1 1    7    6    3 o  793.662   18.635  7241.83  339.049  7022.29  479.671  7461.02  479.306  779.822   26.872  804.020   26.039 -24.19812 37.41808 
1 1 1    7    6    4 o  220.205   10.810  557.708   54.405  557.708   54.405   0.0000   0.0000  220.205   10.810  ?   ?  0.000000 10.81039 
1 1 1    7    6    5 o  585.854   20.313  3953.25  272.402  3953.25  272.402   0.0000   0.0000  585.854   20.313  ?   ?  0.000000 20.31322 
1 1 1    7    6    6 o  1002.48   33.040 11647.61  758.252 11647.61  758.252   0.0000   0.0000  1002.48   33.040  ?   ?  0.000000 33.03955 
1 1 1    7    6    7 o  548.189   19.268  3461.32  241.758  3461.32  241.758   0.0000   0.0000  548.189   19.268  ?   ?  0.000000 19.26757 
1 1 1    7    6    8 f  122.298   9.2876  172.584   25.844  172.584   25.844   0.0000   0.0000  122.298   9.2876  ?   ?  0.000000 9.287564 
1 1 1    7    6    9 o  1297.80   42.697 19746.53  1268.57 19746.53  1268.57   0.0000   0.0000  1297.80   42.697  ?   ?  0.000000 42.69726 
1 1 1    7    6   10 o  342.958   13.654  1353.79  107.134  1353.79  107.134   0.0000   0.0000  342.958   13.654  ?   ?  0.000000 13.65390 
1 1 1    7    6   11 o  768.715   25.813  6847.99  454.235  6847.99  454.235   0.0000   0.0000  768.715   25.813  ?   ?  0.000000 25.81263 
1 1 1    7    6   12 o  618.641   21.242  4421.95  300.813  4421.95  300.813   0.0000   0.0000  618.641   21.242  ?   ?  0.000000 21.24240 
1 1 1    7    6   14 o  208.264   10.224  498.993   48.663  498.993   48.663   0.0000   0.0000  208.264   10.224  ?   ?  0.000000 10.22386 
1 1 1    7    6   15 o  281.713   11.727  912.479   75.569  912.479   75.569   0.0000   0.0000  281.713   11.727  ?   ?  0.000000 11.72696 
1 1 1    7    6   16 o  522.521   12.898  3133.73  154.503  3162.36  216.557  3104.05  220.497  524.257   18.046  519.339   18.550 4.917908 25.87980 
1 1 1    7    6   17 o  272.804   8.1730  854.212   51.055  860.969   70.431  846.729   74.116  273.715   11.248  271.394   11.942 2.321625 16.40542 
1 1 1    7    6   18 o  444.339   11.240  2266.46  114.398  2202.25  159.538  2334.42  164.125  437.661   15.928  450.621   15.913 -12.96024 22.51461 
1 1 1    7    6   19 o  609.825   14.553  4269.06  203.453  4179.78  285.201  4361.56  290.320  602.603   20.676  615.592   20.601 -12.98846 29.18752 
1 1 1    7    6   20 o  251.256   7.6677  724.608   44.113  688.549   60.374  765.908   64.613  244.747   10.787  258.145   10.943 -13.39819 15.36598 
1 1 1    7    6   21 o  421.084   10.816  2035.78  104.324  2084.34  145.082  1983.80  150.120  425.766   14.887  415.274   15.798 10.49179 21.70711 
1 1 1    7    6   22 o  782.543   26.124  7075.26  467.994   0.0000   0.0000  7075.26  467.994  ?   ?   782.543   26.124 0.000000 26.12417 
1 1 1    7    6   23 o  594.384   20.475  4074.86  278.568   0.0000   0.0000  4074.86  278.568  ?   ?   594.384   20.475 0.000000 20.47452 
1 1 1    7    6   24 o  234.211   7.4237  629.919   39.809  628.472   54.493  631.576   58.296  233.751   10.194  234.272   10.885 -0.5209045 14.91255 
1 1 1    7    6   25 o  1036.04   23.864 12442.36  566.791 12294.43  799.104 12592.12  804.046  1023.40   34.109  1035.87   33.905 -12.47339 48.09323 
1 1 1    7    6   26 f  246.305   7.6009  697.034   42.867  684.036   58.892  711.680   62.515  243.723   10.566  248.561   10.998 -4.837769 15.25112 
1 1 1    7    6   27 o  545.237   13.234  3425.78  165.412  3336.18  231.710  3518.90  236.211  536.263   18.878  550.819   18.734 -14.55627 26.59541 
1 1 1    7    6   28 o  137.273   6.1578  216.725   19.329  207.146   26.162  228.238   28.681  133.982   8.5626  140.624   8.9433 -6.641632 12.38149 
1 1 1    7    6   29 o  229.476   7.3795  605.618   38.770  611.533   53.259  598.950   56.547  230.258   10.114  227.763   10.861 2.495132 14.84152 
1 1 1    7    6   30 o   72.176   5.9694   60.222   9.7886   60.489   13.009   59.873   14.862   72.093   8.0062   71.533   9.2815 0.5597534 12.25743 
1 1 1    7    6   31 o  183.186   9.2173  387.452   38.583  387.452   38.583   0.0000   0.0000  183.186   9.2173  ?   ?  0.000000 9.217282 
1 1 1    7    6   32 o  130.431   8.3429  196.677   24.815  196.677   24.815   0.0000   0.0000  130.431   8.3429  ?   ?  0.000000 8.342944 
1 1 1    7    6   33 o  265.344   7.9393  811.546   48.239  779.423   66.425  847.392   70.170  259.318   11.200  270.369   11.347 -11.05127 15.94330 
1 1 1    7    6   34 f  318.724   12.417  1181.07   90.556  1181.07   90.556   0.0000   0.0000  318.724   12.417  ?   ?  0.000000 12.41747 
1 1 1    7    6   35 o  223.418   7.2622  575.483   37.146  515.515   50.692  645.021   54.588  210.760   10.525  235.915   10.117 -25.15485 14.59908 
1 1 1    7    6   36 o  243.489   11.286  689.845   62.826   0.0000   0.0000  689.845   62.826  ?   ?   243.489   11.286 0.000000 11.28617 
1 1 1    7    6   37 o  228.850   11.019  610.217   57.641   0.0000   0.0000  610.217   57.641  ?   ?   228.850   11.019 0.000000 11.01945 
1 1 1    7    6   38 o   65.898   9.8191   51.481   14.381   0.0000   0.0000   51.481   14.381  ?   ?    65.898   9.8191 0.000000 9.819132 
1 1 1    7    6   39 o   45.601   8.9988   24.971   9.0729   15.314   11.941   38.158   13.954   36.865   12.170   56.167   11.230 -19.30175 16.55955 
1 1 1    7    6   40 o  136.057   6.5699  214.585   20.431  222.359   27.190  204.503   30.965  137.949   8.6412  131.729   10.337 6.220291 13.47279 
1 1 1    7    6   41 o  196.596   9.7677  455.355   43.884  455.355   43.884   0.0000   0.0000  196.596   9.7677  ?   ?  0.000000 9.767700 
1 1 1    7    6   42 o   68.190   7.2720   54.798   11.192   42.506   14.405   73.520   17.779   58.865   11.081   78.194   10.158 -19.32915 15.03272 
1 1 1    7    6   43 o   47.367   8.4842   27.184   8.8743   22.216   11.042   36.244   14.913   42.228   11.218   53.645   12.378 -11.41745 16.70492 
1 1 1    7    6   44 o   78.073   6.8725   71.942   12.175   70.015   15.549   74.996   19.573   76.209   9.0785   77.914   11.287 -1.705490 14.48475 
1 1 1    7    6   45 o  109.959   8.8816  145.621   22.198  145.621   22.198   0.0000   0.0000  109.959   8.8816  ?   ?  0.000000 8.881593 
1 1 1    7    6   46 o   60.855   9.7187   46.010   13.103   46.010   13.103   0.0000   0.0000   60.855   9.7187  ?   ?  0.000000 9.718719 
1 1 1    7    6   47 f   89.175   6.8478   94.804   13.892   90.952   17.681  101.017   22.456   86.092   9.0962   89.315   11.214 -3.223137 14.43925 
1 1 1    7    6   48 o   63.868   7.5440   49.565   10.833   51.062   13.922   47.268   17.245   63.625   9.8642   59.233   13.052 4.391441 16.36057 
1 1 1    7    6   49 o   25.504   9.3952   6.9516   7.2342  -5.8527   9.1839   27.886   11.743   19.222   8.8824   45.719   11.276 -26.49770 14.35408 
1 1 1    7    6   50 o   44.792   14.131   28.726   16.218   0.0000   0.0000   28.726   16.218  ?   ?    44.792   14.131 0.000000 14.13120 
1 1 1    7    7    0 o  681.430   16.213  5336.93  253.278  5482.06  358.712  5192.63  357.668  689.364   22.730  670.791   23.294 18.57281 32.54638 
1 1 1    7    7    1 o  494.373   12.403  2807.42  140.454  2902.53  199.042  2713.10  198.225  502.178   17.316  485.432   17.843 16.74631 24.86374 
1 1 1    7    7    2 o  389.186   10.390  1739.16   92.617  1674.87  131.361  1802.71  130.602  381.550   15.048  395.924   14.413 -14.37433 20.83689 
1 1 1    7    7    3 o  456.194   11.670  2390.07  121.940  2426.90  172.653  2353.42  172.247  459.264   16.425  452.226   16.643 7.038635 23.38350 
1 1 1    7    7    4 o  758.363   17.878  6612.18  310.816  6725.40  439.755  6499.16  439.366  763.284   25.166  750.233   25.584 13.05072 35.88703 
1 1 1    7    7    5 o  405.019   15.245  1887.19  141.291  1887.19  141.291   0.0000   0.0000  405.019   15.245  ?   ?  0.000000 15.24459 
1 1 1    7    7    6 o  826.024   27.549  7890.19  520.941  7890.19  520.941   0.0000   0.0000  826.024   27.549  ?   ?  0.000000 27.54893 
1 1 1    7    7    7 o  589.969   20.499  4012.75  276.825  4012.75  276.825   0.0000   0.0000  589.969   20.499  ?   ?  0.000000 20.49919 
1 1 1    7    7    8 o  835.469   27.903  8084.35  533.673  8084.35  533.673   0.0000   0.0000  835.469   27.903  ?   ?  0.000000 27.90329 
1 1 1    7    7    9 o  250.159   11.500  720.102   65.772  720.102   65.772   0.0000   0.0000  250.159   11.500  ?   ?  0.000000 11.49984 
1 1 1    7    7   10 o  230.103   11.131  609.420   58.539  609.420   58.539   0.0000   0.0000  230.103   11.131  ?   ?  0.000000 11.13051 
1 1 1    7    7   11 o  353.580   13.909  1439.52  112.525  1439.52  112.525   0.0000   0.0000  353.580   13.909  ?   ?  0.000000 13.90947 
1 1 1    7    7   13 o  486.647   17.375  2728.79  193.524  2728.79  193.524   0.0000   0.0000  486.647   17.375  ?   ?  0.000000 17.37480 
1 1 1    7    7   14 o  674.977   22.830  5258.02  352.753  5258.02  352.753   0.0000   0.0000  674.977   22.830  ?   ?  0.000000 22.83010 
1 1 1    7    7   15 o  804.309   26.701  7470.73  491.644  7470.73  491.644   0.0000   0.0000  804.309   26.701  ?   ?  0.000000 26.70122 
1 1 1    7    7   16 o  229.929   10.493  607.745   55.163  607.745   55.163   0.0000   0.0000  229.929   10.493  ?   ?  0.000000 10.49303 
1 1 1    7    7   17 o  168.193   6.6858  324.865   25.727  324.766   35.034  324.981   37.902  168.030   9.1294  168.035   9.8829 -0.4806519E-02 13.45429 
1 1 1    7    7   18 o  367.865   9.8101  1553.26   82.656  1503.85  114.591  1606.85  119.339  361.712   13.845  373.905   13.947 -12.19217 19.65207 
1 1 1    7    7   19 o  614.021   14.776  4328.46  207.987  4423.35  291.343  4229.85  297.015  619.916   20.529  606.078   21.411 13.83844 29.66263 
1 1 1    7    7   20 o  1413.65   31.944 23095.02  1035.21 22313.10  1460.86 23883.72  1467.18  1382.64   46.154  1431.28   44.771 -48.63916 64.30088 
1 1 1    7    7   21 o  104.125   6.0341  124.732   14.342  153.221   19.197   88.746   21.576  115.359   7.2964   87.251   11.033 28.10810 13.22745 
1 1 1    7    7   22 o  1194.45   27.398 16485.61  750.222 16661.59  1057.79 16307.49  1064.18  1195.48   38.648  1182.35   39.317 13.13098 55.13146 
1 1 1    7    7   23 o  253.467   11.430  739.147   66.247   0.0000   0.0000  739.147   66.247  ?   ?   253.467   11.430 0.000000 11.43043 
1 1 1    7    7   24 o  619.339   21.293  4435.05  301.872   0.0000   0.0000  4435.05  301.872  ?   ?   619.339   21.293 0.000000 21.29326 
1 1 1    7    7   25 o  127.626   6.0708  187.270   17.711  176.801   23.774  200.325   26.549  123.817   8.4258  131.796   8.8381 -7.978844 12.21091 
1 1 1    7    7   26 o  294.338   8.4322  995.719   56.838  980.300   78.165  1013.02   82.796  291.681   11.714  296.450   12.209 -4.769073 16.91964 
1 1 1    7    7   27 o  478.535   11.956  2636.94  131.155  2649.67  182.935  2623.47  188.135  478.358   16.708  475.818   17.276 2.540314 24.03358 
1 1 1    7    7   28 o  197.913   6.9235  450.341   31.364  449.710   42.681  451.082   46.244  197.515   9.4536  197.720   10.237 -0.2054596 13.93459 
1 1 1    7    7   29 o  231.948   7.4835  618.842   39.740  656.855   54.449  575.509   58.134  238.654   9.9742  223.143   11.402 15.51015 15.14911 
1 1 1    7    7   30 o  252.762   7.7962  735.251   45.121  754.005   61.983  714.112   65.808  255.538   10.604  248.496   11.584 7.041534 15.70453 
1 1 1    7    7   31 f  220.964   7.2902  562.011   36.878  565.705   50.402  557.755   54.100  221.288   9.9611  219.578   10.781 1.710373 14.67801 
1 1 1    7    7   32 o  167.327   6.5170  322.332   24.950  297.903   33.712  351.923   37.102  160.494   9.2012  174.465   9.3104 -13.97101 13.08992 
1 1 1    7    7   33 o  489.003   17.314  2807.45  193.791  2807.45  193.791   0.0000   0.0000  489.003   17.314  ?   ?  0.000000 17.31444 
1 1 1    7    7   34 o  209.490   9.7543  508.183   46.716  508.183   46.716   0.0000   0.0000  209.490   9.7543  ?   ?  0.000000 9.754292 
1 1 1    7    7   35 o  261.501   11.748  795.436   70.244   0.0000   0.0000  795.436   70.244  ?   ?   261.501   11.748 0.000000 11.74760 
1 1 1    7    7   36 o  231.309   7.4734  617.525   39.577  598.435   53.823  639.997   58.396  226.978   10.371  234.586   10.889 -7.608444 15.03742 
1 1 1    7    7   37 o  217.067   7.3945  544.244   36.742  586.409   50.076  495.072   54.076  224.703   9.7444  205.889   11.503 18.81398 15.07546 
1 1 1    7    7   38 o  100.084   10.481  117.819   23.691   0.0000   0.0000  117.819   23.691  ?   ?   100.084   10.481 0.000000 10.48098 
1 1 1    7    7   39 o  121.859   10.248  174.462   28.362   0.0000   0.0000  174.462   28.362  ?   ?   121.859   10.248 0.000000 10.24758 
1 1 1    7    7   40 o  246.928   10.829  718.191   61.148  718.191   61.148   0.0000   0.0000  246.928   10.829  ?   ?  0.000000 10.82862 
1 1 1    7    7   41 o  101.409   6.4917  119.734   15.012  116.848   19.578  123.853   23.387   99.573   8.6632  102.035   10.132 -2.461777 13.33064 
1 1 1    7    7   42 o   85.992   6.5660   86.483   12.846   79.492   16.611   96.885   20.262   81.697   9.0191   89.920   9.9981 -8.223175 13.46502 
1 1 1    7    7   43 o   63.844   7.1817   48.272   10.329   52.076   12.983   41.713   17.049   65.827   8.8256   57.258   13.251 8.569004 15.92121 
1 1 1    7    7   44 o  121.657   6.6463  173.797   18.466  152.344   24.072  204.469   28.783  112.525   9.4181  130.276   9.7076 -17.75025 13.52552 
1 1 1    7    7   45 o   79.805   6.7952   75.466   12.314   72.340   15.822   80.268   19.609   77.130   9.1248   80.347   10.929 -3.216286 14.23746 
1 1 1    7    7   46 o   78.601   9.2263   75.743   16.309   75.743   16.309   0.0000   0.0000   78.601   9.2263  ?   ?  0.000000 9.226324 
1 1 1    7    7   47 o   75.603   9.0806   70.347   15.424   70.347   15.424   0.0000   0.0000   75.603   9.0806  ?   ?  0.000000 9.080647 
1 1 1    7    7   48 o   63.249   10.039   50.750   14.071   50.750   14.071   0.0000   0.0000   63.249   10.039  ?   ?  0.000000 10.03916 
1 1 1    7    7   49 o   41.628   9.1880   22.242   8.5331   22.773   11.046   21.455   13.439   41.246   11.334   39.776   12.897 1.469990 17.16916 
1 1 1    7    7   50 o   33.820   10.851   14.852   9.5304   14.852   9.5304   0.0000   0.0000   33.820   10.851  ?   ?  0.000000 10.85149 
1 1 1    7    8    0 o  465.029   11.814  2484.37  125.846  2451.74  178.862  2516.35  177.097  461.411   16.938  467.508   16.550 -6.096832 23.68170 
1 1 1    7    8    1 o  167.707   6.8229  323.084   26.177  298.862   37.333  346.507   36.713  161.062   10.163  173.540   9.2618 -12.47795 13.75024 
1 1 1    7    8    2 o  1075.34   24.768 13341.91  610.579 13201.88  864.009 13481.61  862.970  1065.48   35.423  1076.90   35.003 -11.42236 49.79891 
1 1 1    7    8    3 o  789.177   18.519  7164.75  335.030  7317.14  474.283  7012.97  473.326  795.697   26.036  778.838   26.549 16.85907 37.18514 
1 1 1    7    8    4 o  812.268   19.025  7591.98  354.260  7695.31  501.301  7488.90  500.698  815.781   26.842  804.664   27.182 11.11676 38.20185 
1 1 1    7    8    5 o  744.914   25.056  6411.72  427.267  6411.72  427.267   0.0000   0.0000  744.914   25.056  ?   ?  0.000000 25.05605 
1 1 1    7    8    6 o  177.849   10.052  364.137   40.815  364.137   40.815   0.0000   0.0000  177.849   10.052  ?   ?  0.000000 10.05177 
1 1 1    7    8    7 o  618.053   21.304  4408.56  301.389  4408.56  301.389   0.0000   0.0000  618.053   21.304  ?   ?  0.000000 21.30356 
1 1 1    7    8    8 o  533.584   18.901  3283.75  230.829  3283.75  230.829   0.0000   0.0000  533.584   18.901  ?   ?  0.000000 18.90055 
1 1 1    7    8    9 o  784.692   26.392  7139.01  474.079  7139.01  474.079   0.0000   0.0000  784.692   26.392  ?   ?  0.000000 26.39193 
1 1 1    7    8   10 o  682.960   16.371  5368.92  256.313  5316.18  362.292  5421.77  362.671  677.736   23.353  684.499   23.145 -6.763245 32.87992 
1 1 1    7    8   11 f  401.243   15.300  1854.59  140.477   0.0000   0.0000  1854.59  140.477  ?   ?   401.243   15.300 0.000000 15.30017 
1 1 1    7    8   12 o  337.864   9.5624  1311.15   73.990  1281.82  103.982  1341.23  105.305  333.704   13.621  341.376   13.482 -7.671875 19.16536 
1 1 1    7    8   13 o  1216.40   27.965 17118.60  779.819 17229.88  1101.73 17006.88  1103.94  1214.06   39.638  1205.97   39.986 8.096436 56.30368 
1 1 1    7    8   14 o  799.492   26.633  7385.73  487.445  7385.73  487.445   0.0000   0.0000  799.492   26.633  ?   ?  0.000000 26.63295 
1 1 1    7    8   15 o  241.651   10.966  671.375   60.592  671.375   60.592   0.0000   0.0000  241.651   10.966  ?   ?  0.000000 10.96625 
1 1 1    7    8   16 f  830.801   27.457  7963.08  522.210  7963.08  522.210   0.0000   0.0000  830.801   27.457  ?   ?  0.000000 27.45654 
1 1 1    7    8   17 o  754.098   25.038  6553.47  432.232  6553.47  432.232   0.0000   0.0000  754.098   25.038  ?   ?  0.000000 25.03759 
1 1 1    7    8   18 o  860.153   28.258  8537.81  556.446  8537.81  556.446   0.0000   0.0000  860.153   28.258  ?   ?  0.000000 28.25778 
1 1 1    7    8   19 o  500.618   12.378  2876.03  142.061  2829.20  198.034  2925.69  203.902  495.932   17.446  504.306   17.664 -8.374084 24.82727 
1 1 1    7    8   20 o  318.119   8.9326  1161.68   65.078  1170.42   89.364  1151.81   94.960  319.111   12.238  316.495   13.116 2.615570 17.93943 
1 1 1    7    8   21 o  692.084   16.259  5504.37  257.960  5361.11  361.449  5653.08  368.267  681.727   23.162  700.100   22.977 -18.37299 32.62514 
1 1 1    7    8   22 o  742.284   17.344  6337.51  295.128  6211.45  413.950  6467.83  420.886  733.160   24.664  748.176   24.573 -15.01642 34.81578 
1 1 1    7    8   23 o  242.946   7.6664  677.776   42.644  717.019   57.969  631.491   62.955  249.721   10.147  234.194   11.764 15.52654 15.53552 
1 1 1    7    8   24 o  453.170   16.556  2368.90  171.706   0.0000   0.0000  2368.90  171.706  ?   ?   453.170   16.556 0.000000 16.55605 
1 1 1    7    8   25 o  275.417   11.995  874.007   75.551   0.0000   0.0000  874.007   75.551  ?   ?   275.417   11.995 0.000000 11.99484 
1 1 1    7    8   26 o  252.964   11.482  737.737   66.411   0.0000   0.0000  737.737   66.411  ?   ?   252.964   11.482 0.000000 11.48194 
1 1 1    7    8   27 o  255.486   7.8398  750.451   45.862  760.775   62.631  738.515   67.342  256.910   10.658  252.980   11.643 3.930130 15.78434 
1 1 1    7    8   28 o  233.420   7.5185  626.587   40.179  650.362   54.737  598.810   59.164  237.503   10.076  227.692   11.371 9.811127 15.19291 
1 1 1    7    8   29 o  127.136   6.0680  186.007   17.634  157.604   23.604  221.887   26.529  116.712   8.8888  138.657   8.3853 -21.94485 12.21979 
1 1 1    7    8   30 o   47.892   6.3836   26.810   6.8342   31.151   9.0783   21.131   10.382   51.450   7.9532   42.013   10.740 9.437222 13.36422 
1 1 1    7    8   31 o  197.710   6.9441  449.939   31.425  429.882   42.544  474.020   46.617  192.866   9.6530  202.477   10.075 -9.610840 13.95290 
1 1 1    7    8   32 o  418.680   15.179  2044.72  145.446  2044.72  145.446   0.0000   0.0000  418.680   15.179  ?   ?  0.000000 15.17891 
1 1 1    7    8   33 o  104.401   6.0308  125.708   14.372  134.885   19.149  113.871   21.749  107.943   7.7910   98.836   9.7246 9.107407 12.46064 
1 1 1    7    8   35 o  188.128   9.3037  410.032   40.000  410.032   40.000   0.0000   0.0000  188.128   9.3037  ?   ?  0.000000 9.303686 
1 1 1    7    8   36 o  118.760   6.1949  162.777   16.807  179.678   22.437  141.167   25.371  124.532   7.9000  109.900   10.186 14.63284 12.89074 
1 1 1    7    8   37 o  202.340   7.1366  472.803   33.051  485.859   44.623  456.934   49.195  204.522   9.5437  197.934   10.884 6.588608 14.47536 
1 1 1    7    8   38 o   74.655   8.0684   65.233   13.589   65.233   13.589   0.0000   0.0000   74.655   8.0684  ?   ?  0.000000 8.068422 
1 1 1    7    8   39 o  207.825   7.3171  500.544   34.806  504.173   46.920  496.103   51.904  207.646   9.8851  205.464   11.060 2.181549 14.83391 
1 1 1    7    8   42 o   90.295   8.5381   96.670   17.464   96.670   17.464   0.0000   0.0000   90.295   8.5381  ?   ?  0.000000 8.538130 
1 1 1    7    8   43 o   98.177   6.4495  112.911   14.435  116.746   18.946  107.604   22.288   99.101   8.4191   94.188   10.501 4.913002 13.45911 
1 1 1    7    8   44 o  198.674   7.3476  465.483   33.407  461.246   44.604  470.896   50.417  195.465   9.9874  196.175   11.258 -0.7097626 15.04963 
1 1 1    7    8   45 o   77.929   6.8284   72.070   12.076   73.598   15.756   69.894   18.800   77.806   8.9990   74.586   11.353 3.219948 14.48666 
1 1 1    7    8   46 o   64.632   7.0897   50.081   10.332   48.107   13.215   53.185   16.572   62.249   9.5664   64.398   11.654 -2.148640 15.07780 
1 1 1    7    8   47 o   64.706   7.2673   50.469   10.594   61.195   13.967   35.938   16.256   70.547   8.8288   51.526   13.575 19.02139 16.19368 
1 1 1    7    8   48 o   61.187   9.6705   47.353   13.114   47.353   13.114   0.0000   0.0000   61.187   9.6705  ?   ?  0.000000 9.670466 
1 1 1    7    8   49 o   23.296   9.5968   3.2716   8.2717   3.2716   8.2717   0.0000   0.0000   23.296   9.5968  ?   ?  0.000000 9.596758 
1 1 1    7    8   50 o   32.487   11.066   13.347   9.8674   13.347   9.8674   0.0000   0.0000   32.487   11.066  ?   ?  0.000000 11.06646 
1 1 1    7    9    0 o  289.668   11.977  965.272   79.362   0.0000   0.0000  965.272   79.362  ?   ?   289.668   11.977 0.000000 11.97709 
1 1 1    7    9    1 o  627.109   15.099  4520.90  217.060  4452.84  308.037  4588.04  305.912  621.040   21.670  630.506   21.195 -9.465942 30.31141 
1 1 1    7    9    2 o  356.441   9.7664  1459.10   79.728  1398.87  113.419  1517.93  112.098  348.618   14.222  363.247   13.485 -14.62903 19.59845 
1 1 1    7    9    3 o  964.946   22.355 10738.63  494.516 10677.49  699.921 10799.57  698.783  958.647   31.893  964.213   31.656 -5.565918 44.93647 
1 1 1    7    9    4 o  700.879   16.667  5650.17  267.788  5612.23  379.144  5687.94  378.277  696.880   23.768  701.621   23.552 -4.741821 33.46014 
1 1 1    7    9    5 o  541.197   13.364  3364.98  165.797  3274.44  234.839  3454.97  234.108  532.862   19.256  547.469   18.681 -14.60645 26.82856 
1 1 1    7    9    6 o  550.341   19.300  3493.61  243.118  3493.61  243.118   0.0000   0.0000  550.341   19.300  ?   ?  0.000000 19.30011 
1 1 1    7    9    7 o  459.427   16.767  2432.63  176.300  2432.63  176.300   0.0000   0.0000  459.427   16.767  ?   ?  0.000000 16.76736 
1 1 1    7    9    8 o  276.973   12.101  882.956   76.647  882.956   76.647   0.0000   0.0000  276.973   12.101  ?   ?  0.000000 12.10065 
1 1 1    7    9    9 o  606.662   21.054  4253.48  292.363  4253.48  292.363   0.0000   0.0000  606.662   21.054  ?   ?  0.000000 21.05403 
1 1 1    7    9   10 o  343.150   13.731  1355.77  107.794   0.0000   0.0000  1355.77  107.794  ?   ?   343.150   13.731 0.000000 13.73061 
1 1 1    7    9   11 o  730.502   17.373  6143.06  290.934  6109.57  411.353  6176.58  411.532  726.496   24.735  730.510   24.609 -4.013977 34.89196 
1 1 1    7    9   12 o  259.404   8.3187  772.765   49.405  803.564   69.671  741.613   70.069  264.303   11.527  253.844   12.076 10.45853 16.69373 
1 1 1    7    9   13 o  364.902   10.069  1529.02   84.150  1587.46  118.047  1468.64  119.989  371.515   13.885  357.247   14.682 14.26822 20.20813 
1 1 1    7    9   14 f  725.784   17.213  6053.50  286.386  6014.84  403.773  6092.65  406.261  722.111   24.426  726.774   24.419 -4.662476 34.53873 
1 1 1    7    9   15 o  731.887   17.278  6153.65  289.889  5971.33  408.323  6338.92  411.627  719.689   24.786  741.626   24.244 -21.93750 34.67163 
1 1 1    7    9   16 o  330.751   13.042  1257.35   98.695  1257.35   98.695   0.0000   0.0000  330.751   13.042  ?   ?  0.000000 13.04209 
1 1 1    7    9   17 o  367.651   13.875  1553.61  116.732  1553.61  116.732   0.0000   0.0000  367.651   13.875  ?   ?  0.000000 13.87506 
1 1 1    7    9   18 o  810.287   26.748  7573.93  496.177  7573.93  496.177   0.0000   0.0000  810.287   26.748  ?   ?  0.000000 26.74820 
1 1 1    7    9   19 o  187.936   9.3839  406.145   40.301  406.145   40.301   0.0000   0.0000  187.936   9.3839  ?   ?  0.000000 9.383921 
1 1 1    7    9   20 o  402.503   14.558  1862.99  134.109  1862.99  134.109   0.0000   0.0000  402.503   14.558  ?   ?  0.000000 14.55807 
1 1 1    7    9   21 o  246.254   7.5816  696.162   42.749  617.963   57.816  790.475   63.494  231.789   10.911  262.240   10.583 -30.45085 15.20081 
1 1 1    7    9   22 o  449.497   11.565  2321.38  119.068  2476.42  164.946  2152.70  172.055  463.842   15.534  432.190   17.401 31.65262 23.32625 
1 1 1    7    9   23 o  416.152   10.802  1990.09  102.960  2043.33  142.293  1931.58  149.166  421.228   14.758  409.375   15.925 11.85318 21.71203 
1 1 1    7    9   24 o  125.592   6.1180  181.365   17.561  179.208   23.269  184.219   26.768  124.686   8.1860  126.322   9.3088 -1.636200 12.39621 
1 1 1    7    9   25 o  592.798   14.235  4048.72  193.447  3946.11  270.177  4156.65  277.105  583.373   20.233  598.756   20.217 -15.38361 28.60253 
1 1 1    7    9   26 o  596.400   20.820  4136.53  284.221   0.0000   0.0000  4136.53  284.221  ?   ?   596.400   20.820 0.000000 20.82028 
1 1 1    7    9   27 f   46.452   9.6943   25.742   9.9891   0.0000   0.0000   25.742   9.9891  ?   ?    46.452   9.6943 0.000000 9.694261 
1 1 1    7    9   28 o  397.298   10.367  1818.80   94.343  1774.22  130.446  1867.70  136.610  391.396   14.564  401.503   14.868 -10.10620 20.81232 
1 1 1    7    9   29 o  143.303   6.2989  236.293   20.642  223.858   27.585  252.119   31.119  139.227   8.6859  147.718   9.2357 -8.491226 12.67843 
1 1 1    7    9   30 o  310.524   8.8097  1110.93   62.649  1106.24   85.923  1116.25   91.543  309.156   12.147  310.364   12.894 -1.207947 17.71502 
1 1 1    7    9   31 o  246.388   10.549  702.112   59.445  702.112   59.445   0.0000   0.0000  246.388   10.549  ?   ?  0.000000 10.54884 
1 1 1    7    9   32 o  295.246   8.4841  1005.29   57.364  950.158   78.381  1068.87   84.178  286.163   11.975  303.497   12.123 -17.33395 17.04010 
1 1 1    7    9   33 o   68.638   9.4920   55.406   14.536   0.0000   0.0000   55.406   14.536  ?   ?    68.638   9.4920 0.000000 9.491989 
1 1 1    7    9   34 o  153.419   6.4492  271.268   22.632  263.231   30.140  281.656   34.268  150.777   8.7576  155.820   9.6405 -5.042450 13.02438 
1 1 1    7    9   35 o  129.274   6.2469  192.743   18.458  195.204   24.421  189.464   28.190  129.804   8.2497  127.610   9.7093 2.193527 12.74076 
1 1 1    7    9   36 o  290.122   11.717  981.486   77.769  981.486   77.769   0.0000   0.0000  290.122   11.717  ?   ?  0.000000 11.71719 
1 1 1    7    9   37 o  153.442   8.7221  273.368   30.554  273.368   30.554   0.0000   0.0000  153.442   8.7221  ?   ?  0.000000 8.722122 
1 1 1    7    9   38 o  114.485   6.2691  151.603   16.390  145.982   21.326  159.714   25.619  111.937   8.3715  116.810   9.6531 -4.872986 12.77749 
1 1 1    7    9   39 o  157.210   6.8280  286.402   24.549  292.314   32.802  278.874   37.014  158.171   9.0846  153.971   10.550 4.200211 13.92253 
1 1 1    7    9   40 o   90.981   6.4980   96.350   13.463   85.879   17.551  111.321   20.987   85.222   9.1256   97.012   9.5608 -11.79018 13.21684 
1 1 1    7    9   41 o   73.546   10.879   65.465   17.790   0.0000   0.0000   65.465   17.790  ?   ?    73.546   10.879 0.000000 10.87937 
1 1 1    7    9   42 o   82.553   10.648   82.590   19.682   0.0000   0.0000   82.590   19.682  ?   ?    82.553   10.648 0.000000 10.64764 
1 1 1    7    9   43 o  108.505   6.5370  137.993   16.185  143.437   21.270  130.504   24.945  109.803   8.5164  103.648   10.650 6.154465 13.63621 
1 1 1    7    9   44 o   39.366   8.3765   19.069   7.3268   15.663   9.2596   24.773   11.982   35.565   10.579   44.111   11.671 -8.546276 15.75149 
1 1 1    7    9   45 o   24.590   8.8823   6.2837   6.4199   7.5552   8.2980   4.3877   10.133   27.251   10.058   26.339   10.709 0.9115658 14.69176 
1 1 1    7    9   46 o   77.062   6.8925   70.864   12.048   71.101   15.584   70.512   18.995   76.103   9.1135   74.386   11.511 1.717697 14.68166 
1 1 1    7    9   47 o   52.431   7.8898   33.670   9.1896   32.297   11.849   35.743   14.557   50.107   10.644   51.876   12.408 -1.769047 16.34809 
1 1 1    7    9   48 o   41.679   9.1922   22.179   8.5465   39.872   11.011  -4.6310   13.554   56.461   8.7935   24.471   11.112 31.98935 14.17057 
1 1 1    7    9   49 o   33.906   10.943   14.870   9.6823   14.870   9.6823   0.0000   0.0000   33.906   10.943  ?   ?  0.000000 10.94307 
1 1 1    7   10    0 o  253.192   11.136  737.638   64.476  737.638   64.476   0.0000   0.0000  253.192   11.136  ?   ?  0.000000 11.13562 
1 1 1    7   10    1 o  354.847   13.621  1449.49  110.593   0.0000   0.0000  1449.49  110.593  ?   ?   354.847   13.621 0.000000 13.62052 
1 1 1    7   10    2 o  431.434   11.182  2138.97  110.499  2047.55  157.391  2227.82  155.173  421.496   16.320  439.813   15.414 -18.31644 22.44824 
1 1 1    7   10    3 o  604.693   14.668  4204.66  203.333  4006.65  288.465  4400.21  286.657  588.839   21.405  617.367   20.282 -28.52863 29.48802 
1 1 1    7   10    4 o  910.117   21.186  9558.58  442.024  9467.04  625.789  9649.73  624.446  902.096   30.303  910.926   29.944 -8.829834 42.60183 
1 1 1    7   10    5 o  233.740   7.7380  627.490   41.406  656.851   58.962  598.921   58.160  238.932   10.792  228.099   11.156 10.83290 15.52228 
1 1 1    7   10    6 o  277.554   8.4422  884.798   53.653  899.132   76.205  870.708   75.554  279.516   11.920  275.046   12.012 4.470215 16.92234 
1 1 1    7   10    7 o  407.302   15.322  1911.32  142.808  1911.32  142.808   0.0000   0.0000  407.302   15.322  ?   ?  0.000000 15.32181 
1 1 1    7   10    8 o  617.708   21.341  4410.61  301.742  4410.61  301.742   0.0000   0.0000  617.708   21.341  ?   ?  0.000000 21.34056 
1 1 1    7   10    9 o  805.199   27.037  7523.71  498.361  7523.71  498.361   0.0000   0.0000  805.199   27.037  ?   ?  0.000000 27.03696 
1 1 1    7   10   11 o  276.801   8.5530  879.885   54.208  856.621   76.721  903.077   76.603  272.835   12.298  280.180   11.954 -7.344666 17.15033 
1 1 1    7   10   12 o  440.159   11.486  2225.37  115.796  2243.63  163.688  2207.08  163.831  441.504   16.200  437.872   16.350 3.632477 23.01660 
1 1 1    7   10   13 o  424.583   11.193  2070.10  108.848  2214.25  153.641  1924.85  154.229  438.786   15.297  408.956   16.485 29.83041 22.48905 
1 1 1    7   10   14 o  201.993   7.4472  468.514   34.426  506.638   47.885  427.731   49.527  209.921   9.9792  192.751   11.258 17.16931 15.04381 
1 1 1    7   10   15 o  297.716   8.8638  1017.43   60.428  1024.72   84.195  1009.68   86.779  298.582   12.327  296.345   12.804 2.236267 17.77346 
1 1 1    7   10   16 f  745.883   17.556  6390.74  300.192  6169.49  422.665  6615.95  426.432  731.586   25.240  757.732   24.582 -26.14630 35.23201 
1 1 1    7   10   17 o  393.325   10.457  1775.93   94.201  1721.03  131.164  1834.42  135.376  386.896   14.816  399.457   14.809 -12.56058 20.94787 
1 1 1    7   10   18 o  249.937   8.0121  717.127   45.847  759.731   62.522  667.568   67.432  257.118   10.630  240.878   12.252 16.23956 16.22054 
1 1 1    7   10   19 o  445.672   15.861  2284.51  161.793  2284.51  161.793   0.0000   0.0000  445.672   15.861  ?   ?  0.000000 15.86125 
1 1 1    7   10   20 o  536.965   18.430  3319.92  226.527  3319.92  226.527   0.0000   0.0000  536.965   18.430  ?   ?  0.000000 18.42970 
1 1 1    7   10   21 o  752.504   24.922  6544.57  429.329  6544.57  429.329   0.0000   0.0000  752.504   24.922  ?   ?  0.000000 24.92193 
1 1 1    7   10   22 o  822.183   19.113  7788.60  360.248  7677.76  505.373  7903.10  513.664  813.743   27.129  825.594   27.177 -11.85120 38.40033 
1 1 1    7   10   23 o  500.343   12.387  2877.46  142.083  2851.82  197.151  2905.16  204.948  497.154   17.325  501.686   17.849 -4.532074 24.87425 
1 1 1    7   10   24 o  330.583   9.1693  1256.01   69.422  1261.99   94.896  1249.13  101.824  330.987   12.529  329.159   13.523 1.828461 18.43508 
1 1 1    7   10   25 o  215.805   7.2637  535.208   35.884  542.292   48.178  526.382   53.778  217.010   9.7089  213.654   11.017 3.356339 14.68457 
1 1 1    7   10   26 o  502.478   12.524  2909.25  144.263  2944.01  200.394  2871.85  207.846  503.965   17.371  497.453   18.257 6.511780 25.20082 
1 1 1    7   10   27 o  266.977   8.0944  819.842   49.483  834.583   67.172  802.349   73.172  268.988   10.916  263.535   12.144 5.452545 16.32917 
1 1 1    7   10   28 o  172.848   10.135  345.204   39.982   0.0000   0.0000  345.204   39.982  ?   ?   172.848   10.135 0.000000 10.13467 
1 1 1    7   10   29 o  349.163   13.990  1413.61  111.755   0.0000   0.0000  1413.61  111.755  ?   ?   349.163   13.990 0.000000 13.99002 
1 1 1    7   10   30 o   87.684   7.8569   89.153   15.626   89.153   15.626   0.0000   0.0000   87.684   7.8569  ?   ?  0.000000 7.856950 
1 1 1    7   10   31 o  294.983   8.5695  1003.22   57.888  1000.57   78.893  1006.31   85.204  293.848   11.735  294.432   12.653 -0.5840454 17.25716 
1 1 1    7   10   32 o  139.869   6.3029  225.378   20.158  214.620   26.644  239.778   30.826  136.186   8.5779  143.845   9.3996 -7.659348 12.72523 
1 1 1    7   10   33 o  155.555   6.4855  278.827   23.077  270.831   30.580  289.404   35.171  152.971   8.7568  157.965   9.7600 -4.994446 13.11254 
1 1 1    7   10   34 o  199.717   7.1495  459.928   32.680  488.696   43.802  423.807   49.082  205.453   9.3242  190.850   11.268 14.60330 14.62597 
1 1 1    7   10   35 f  144.723   6.4067  241.566   21.203  232.166   28.069  254.058   32.356  141.502   8.6949  147.867   9.5972 -6.365189 12.95016 
1 1 1    7   10   36 o   89.150   6.2499   91.964   12.692   90.492   16.077   94.397   20.677   88.158   8.0438   89.633   10.247 -1.475128 13.02694 
1 1 1    7   10   37 o  149.823   6.5497  259.302   22.441  236.650   29.328  291.303   34.858  142.613   9.0167  158.118   9.6627 -15.50467 13.21625 
1 1 1    7   10   38 o  216.675   10.177  548.607   50.411  548.607   50.411   0.0000   0.0000  216.675   10.177  ?   ?  0.000000 10.17729 
1 1 1    7   10   39 o   89.566   8.9780   94.398   18.186   94.398   18.186   0.0000   0.0000   89.566   8.9780  ?   ?  0.000000 8.977951 
1 1 1    7   10   40 o  161.520   6.9134  303.393   25.539  309.059   33.839  295.894   38.930  162.160   9.1398  157.876   10.822 4.283920 14.16501 
1 1 1    7   10   41 o  162.230   6.8866  306.849   25.553  294.992   33.836  322.588   38.983  157.919   9.3888  164.603   10.384 -6.683777 13.99906 
1 1 1    7   10   42 o   56.919   7.4131   38.528   9.4433   37.461   12.258   40.086   14.812   55.323   10.034   56.682   11.784 -1.359261 15.47727 
1 1 1    7   10   43 o   44.772   12.428   25.423   13.206   0.0000   0.0000   25.423   13.206  ?   ?    44.772   12.428 0.000000 12.42776 
1 1 1    7   10   44 o   66.010   11.754   55.032   17.135   0.0000   0.0000   55.032   17.135  ?   ?    66.010   11.754 0.000000 11.75431 
1 1 1    7   10   45 o   50.909   7.8318   31.515   8.8477   26.628   11.253   39.427   14.319   45.626   10.907   55.398   11.645 -9.772266 15.95532 
1 1 1    7   10   46 o   59.134   7.4307   42.243   9.8514   35.803   12.543   52.612   15.915   52.969   10.698   64.196   11.223 -11.22717 15.50522 
1 1 1    7   10   47 o   69.693   7.3174   58.652   11.517   56.229   14.900   62.248   18.152   66.788   10.042   69.155   11.878 -2.366791 15.55395 
1 1 1    7   10   48 o   79.576   9.3206   79.388   16.681   79.388   16.681   0.0000   0.0000   79.576   9.3206  ?   ?  0.000000 9.320633 
1 1 1    7   11    0 o  398.841   14.764  1832.55  134.755  1832.55  134.755   0.0000   0.0000  398.841   14.764  ?   ?  0.000000 14.76378 
1 1 1    7   11    1 o  510.220   17.924  3003.44  209.323  3003.44  209.323   0.0000   0.0000  510.220   17.924  ?   ?  0.000000 17.92404 
1 1 1    7   11    3 o  926.986   21.499  9923.82  456.860 10164.41  647.465  9685.25  644.739  934.260   30.271  911.652   30.895 22.60773 43.25271 
1 1 1    7   11    4 o  295.954   8.6973  1006.07   58.943  972.739   84.245  1038.04   82.500  290.659   12.674  300.342   12.006 -9.682434 17.45786 
1 1 1    7   11    5 o  468.218   11.904  2520.37  127.666  2501.97  181.411  2538.42  179.697  465.780   17.018  469.212   16.733 -3.431732 23.86639 
1 1 1    7   11    6 o  402.555   15.184  1867.06  139.871  1867.06  139.871   0.0000   0.0000  402.555   15.184  ?   ?  0.000000 15.18390 
1 1 1    7   11    7 o  513.985   12.839  3036.03  151.279  2925.20  214.410  3145.90  213.475  503.454   18.610  522.265   17.857 -18.81067 25.79086 
1 1 1    7   11    8 o  318.643   13.068  1168.81   95.258  1168.81   95.258   0.0000   0.0000  318.643   13.068  ?   ?  0.000000 13.06839 
1 1 1    7   11   10 o  591.282   20.565  4033.55  278.337  4033.55  278.337   0.0000   0.0000  591.282   20.565  ?   ?  0.000000 20.56548 
1 1 1    7   11   11 o  212.615   7.6042  519.139   37.004  479.838   52.700  557.360   51.970  204.150   11.305  220.144   10.327 -15.99379 15.31139 
1 1 1    7   11   12 o  744.817   17.648  6377.10  301.324  6298.43  426.311  6455.63  425.962  738.679   25.212  747.919   24.878 -9.240417 35.42011 
1 1 1    7   11   13 o  766.690   25.757  6781.28  452.055  6781.28  452.055   0.0000   0.0000  766.690   25.757  ?   ?  0.000000 25.75667 
1 1 1    7   11   14 o  782.376   18.424  7033.65  330.453  6886.29  466.707  7181.79  467.957  772.686   26.386  789.197   25.901 -16.51154 36.97406 
1 1 1    7   11   15 o  385.274   10.436  1703.97   92.089  1784.49  129.148  1620.70  131.346  394.022   14.322  375.403   15.294 18.61942 20.95292 
1 1 1    7   11   16 o  423.829   15.598  2065.41  151.294  2065.41  151.294   0.0000   0.0000  423.829   15.598  ?   ?  0.000000 15.59816 
1 1 1    7   11   17 o  761.905   18.026  6670.61  314.844  6819.74  442.935  6518.31  447.615  769.054   25.158  751.691   26.015 17.36218 36.18943 
1 1 1    7   11   18 o  504.063   12.596  2916.23  145.550  2901.38  203.194  2931.88  208.590  502.144   17.679  504.737   18.056 -2.593262 25.27024 
1 1 1    7   11   19 f  119.735   6.1807  164.825   16.908  115.653   22.344  230.692   25.861   99.916   9.8845  141.599   7.9994 -41.68262 12.71592 
1 1 1    7   11   20 o  662.815   15.961  5049.74  242.517  5216.71  338.798  4874.28  347.303  672.485   22.006  649.752   23.354 22.73291 32.08894 
1 1 1    7   11   21 o  734.515   24.392  6238.84  410.144  6238.84  410.144   0.0000   0.0000  734.515   24.392  ?   ?  0.000000 24.39153 
1 1 1    7   11   22 o  555.835   18.953  3566.04  241.147  3566.04  241.147   0.0000   0.0000  555.835   18.953  ?   ?  0.000000 18.95278 
1 1 1    7   11   23 o  359.934   13.327  1492.42  109.777  1492.42  109.777   0.0000   0.0000  359.934   13.327  ?   ?  0.000000 13.32723 
1 1 1    7   11   24 o  138.221   6.2966  219.662   19.899  225.048   26.084  212.164   30.778  139.764   8.1769  135.515   9.9772 4.248962 12.89984 
1 1 1    7   11   25 o  264.781   8.0251  805.930   48.656  796.367   65.702  817.544   72.404  262.879   10.926  266.227   11.894 -3.347748 16.15051 
1 1 1    7   11   26 o   93.421   5.9007  100.560   12.572   91.747   16.317  113.437   19.724   88.997   8.0859   98.957   8.7857 -9.959846 11.94026 
1 1 1    7   11   27 o  358.493   9.6863  1480.01   79.532  1454.32  108.962  1509.30  116.350  354.602   13.428  361.091   14.083 -6.489136 19.45867 
1 1 1    7   11   28 o  271.766   8.1281  849.998   50.582  812.245   68.506  895.252   75.002  265.155   11.296  278.303   11.783 -13.14822 16.32268 
1 1 1    7   11   29 o  246.208   11.654  701.502   65.591   0.0000   0.0000  701.502   65.591  ?   ?   246.208   11.654 0.000000 11.65400 
1 1 1    7   11   30 o  426.395   16.185  2121.54  157.917   0.0000   0.0000  2121.54  157.917  ?   ?   426.395   16.185 0.000000 16.18475 
1 1 1    7   11   31 o   86.689   9.4576   87.704   18.491   0.0000   0.0000   87.704   18.491  ?   ?    86.689   9.4576 0.000000 9.457566 
1 1 1    7   11   32 o  206.882   10.913  496.606   51.575   0.0000   0.0000  496.606   51.575  ?   ?   206.882   10.913 0.000000 10.91328 
1 1 1    7   11   33 o  355.849   9.7259  1464.56   79.266  1466.00  108.544  1462.92  116.030  354.614   13.376  353.800   14.335 0.8139038 19.60677 
1 1 1    7   11   34 o  202.918   7.1754  474.905   33.326  479.471   44.485  469.066   50.310  203.405   9.5669  200.836   10.969 2.569077 14.55482 
1 1 1    7   11   35 o   59.073   6.4821   40.659   8.6341   39.807   10.789   42.176   14.398   58.134   8.3339   59.357   10.986 -1.222511 13.78917 
1 1 1    7   11   36 o  169.542   6.7789  331.860   26.294  318.493   34.521  350.332   40.581  165.601   9.1286  173.416   10.254 -7.814758 13.72839 
1 1 1    7   11   37 o  219.947   7.5545  559.838   38.034  568.918   50.917  548.376   57.208  220.909   10.081  216.296   11.580 4.612518 15.35296 
1 1 1    7   11   38 o  221.873   7.6145  570.834   38.673  576.183   51.644  564.005   58.351  221.912   10.179  218.850   11.673 3.061676 15.48744 
1 1 1    7   11   39 o  169.106   6.9053  331.882   26.713  307.809   35.198  364.584   41.025  161.944   9.5231  175.990   10.212 -14.04657 13.96357 
1 1 1    7   11   40 o   44.368   11.013   24.235   11.149   24.235   11.149   0.0000   0.0000   44.368   11.013  ?   ?  0.000000 11.01335 
1 1 1    7   11   41 o   52.938   10.312   34.337   12.065   34.337   12.065   0.0000   0.0000   52.938   10.312  ?   ?  0.000000 10.31218 
1 1 1    7   11   42 o  133.026   6.7715  207.217   20.582  211.893   26.847  200.550   32.055  133.552   8.8184  128.686   10.970 4.865128 14.07516 
1 1 1    7   11   43 o   44.191   10.818   24.551   10.869   24.551   10.869   0.0000   0.0000   44.191   10.818  ?   ?  0.000000 10.81798 
1 1 1    7   11   44 o  111.619   6.7855  147.140   17.281  156.362   22.378  133.518   27.199  114.062   8.6220  103.389   11.680 10.67290 14.51747 
1 1 1    7   11   45 o   97.927   11.076  120.118   24.429   0.0000   0.0000  120.118   24.429  ?   ?    97.927   11.076 0.000000 11.07601 
1 1 1    7   11   46 o   46.616   13.142   29.015   14.646   0.0000   0.0000   29.015   14.646  ?   ?    46.616   13.142 0.000000 13.14198 
1 1 1    7   11   47 o   58.502   9.9552   43.438   12.874   43.438   12.874   0.0000   0.0000   58.502   9.9552  ?   ?  0.000000 9.955199 
1 1 1    7   11   48 o   22.062   9.1023   2.6952   7.4564   2.6952   7.4564   0.0000   0.0000   22.062   9.1023  ?   ?  0.000000 9.102286 
1 1 1    7   12    0 o  402.295   10.703  1859.85   98.616  1859.85   98.616   0.0000   0.0000  402.295   10.703  ?   ?  0.000000 10.70254 
1 1 1    7   12    1 o  358.680   13.663  1481.28  112.142  1481.28  112.142   0.0000   0.0000  358.680   13.663  ?   ?  0.000000 13.66335 
1 1 1    7   12    2 o  695.502   23.438  5600.84  373.163  5600.84  373.163   0.0000   0.0000  695.502   23.438  ?   ?  0.000000 23.43804 
1 1 1    7   12    3 o  577.778   19.907  3855.71  263.279  3855.71  263.279   0.0000   0.0000  577.778   19.907  ?   ?  0.000000 19.90697 
1 1 1    7   12    4 o  175.525   10.012  354.858   40.119  354.858   40.119   0.0000   0.0000  175.525   10.012  ?   ?  0.000000 10.01197 
1 1 1    7   12    5 o  164.891   9.8018  313.223   36.884  313.223   36.884   0.0000   0.0000  164.891   9.8018  ?   ?  0.000000 9.801815 
1 1 1    7   12    6 o  498.021   17.632  2860.10  200.984   0.0000   0.0000  2860.10  200.984  ?   ?   498.021   17.632 0.000000 17.63202 
1 1 1    7   12    7 o   68.417   6.2344   54.129   9.6709   39.004   13.919   68.247   13.447   57.327   10.991   76.740   7.7498 -19.41326 13.44839 
1 1 1    7   12    8 o  635.998   21.751  4671.37  316.658   0.0000   0.0000  4671.37  316.658  ?   ?   635.998   21.751 0.000000 21.75079 
1 1 1    7   12    9 o  214.734   10.792  530.601   52.955  530.601   52.955   0.0000   0.0000  214.734   10.792  ?   ?  0.000000 10.79189 
1 1 1    7   12   10 o  796.294   26.689  7330.73  486.505  7330.73  486.505   0.0000   0.0000  796.294   26.689  ?   ?  0.000000 26.68880 
1 1 1    7   12   11 o  507.003   18.153  2959.06  210.651  2959.06  210.651   0.0000   0.0000  507.003   18.153  ?   ?  0.000000 18.15331 
1 1 1    7   12   12 o  769.990   18.198  6814.09  321.225  6599.99  454.840  7027.14  453.724  756.248   26.276  780.537   25.391 -24.28918 36.53920 
1 1 1    7   12   13 o  800.162   18.816  7358.15  345.142  7368.17  488.268  7348.13  487.940  799.206   26.688  798.114   26.706 1.092224 37.75522 
1 1 1    7   12   14 f  305.119   9.0502  1068.67   63.233  1051.59   89.528  1085.68   89.323  302.435   12.943  307.322   12.706 -4.887726 18.13727 
1 1 1    7   12   15 o  445.609   11.573  2279.79  118.121  2331.93  166.224  2226.60  167.886  450.332   16.127  439.982   16.675 10.34982 23.19804 
1 1 1    7   12   16 o  776.144   18.233  6922.60  324.422  6636.68  457.377  7212.11  460.241  758.439   26.346  790.849   25.419 -32.40973 36.60918 
1 1 1    7   12   17 o  413.244   10.938  1960.74  103.532  2011.82  144.678  1907.13  148.217  418.277   15.113  407.162   15.910 11.11490 21.94388 
1 1 1    7   12   18 f   64.610   6.2660   48.315   9.1644   54.411   12.272   40.629   13.780   68.416   7.9735   58.601   10.650 9.815033 13.30401 
1 1 1    7   12   19 o  208.547   7.4316  499.436   35.473  543.454   47.922  446.086   52.758  217.425   9.6384  196.784   11.748 20.64079 15.19618 
1 1 1    7   12   20 o  640.326   15.446  4713.52  226.740  4818.70  316.760  4603.00  324.707  646.211   21.412  631.352   22.471 14.85913 31.03864 
1 1 1    7   12   21 o   57.323   5.9447   38.088   7.6986   25.647   9.7829   58.325   12.477   46.426   9.5119   70.874   7.8087 -24.44720 12.30662 
1 1 1    7   12   22 o  595.781   14.381  4084.48  196.419  4038.07  272.939  4134.33  282.884  590.937   20.177  597.818   20.673 -6.880615 28.88730 
1 1 1    7   12   23 o  666.563   22.378  5158.16  341.458  5158.16  341.458   0.0000   0.0000  666.563   22.378  ?   ?  0.000000 22.37756 
1 1 1    7   12   24 o  308.693   11.981  1098.34   84.624  1098.34   84.624   0.0000   0.0000  308.693   11.981  ?   ?  0.000000 11.98106 
1 1 1    7   12   25 o  106.088   7.8558  129.978   18.970  129.978   18.970   0.0000   0.0000  106.088   7.8558  ?   ?  0.000000 7.855757 
1 1 1    7   12   26 o  162.873   6.5046  305.058   24.238  271.372   31.846  351.436   37.367  153.350   9.0999  174.549   9.3728 -21.19916 13.06359 
1 1 1    7   12   27 o  158.283   6.5206  288.210   23.610  276.478   31.080  304.217   36.304  154.790   8.7948  162.268   9.8052 -7.477554 13.17161 
1 1 1    7   12   28 o  338.283   9.3192  1318.49   72.201  1278.79   98.492  1364.61  106.153  332.346   12.952  343.181   13.520 -10.83530 18.72266 
1 1 1    7   12   29 o  220.228   9.9135  560.257   49.921  560.257   49.921   0.0000   0.0000  220.228   9.9135  ?   ?  0.000000 9.913480 
1 1 1    7   12   30 o  302.533   8.8085  1055.46   61.025  1088.21   82.741  1016.39   90.368  306.466   11.799  295.715   13.365 10.75092 17.82812 
1 1 1    7   12   31 f  218.898   11.239  555.923   56.211   0.0000   0.0000  555.923   56.211  ?   ?   218.898   11.239 0.000000 11.23927 
1 1 1    7   12   32 o  322.951   13.601  1216.12  100.467   0.0000   0.0000  1216.12  100.467  ?   ?   322.951   13.601 0.000000 13.60072 
1 1 1    7   12   33 o  161.645   6.6348  301.198   24.534  297.379   32.292  306.411   37.732  160.268   8.8231  162.425   10.185 -2.157104 13.47504 
1 1 1    7   12   34 o   99.664   6.2092  114.738   14.116  125.765   18.138   97.798   22.480  104.163   7.6490   91.181   10.975 12.98155 13.37755 
1 1 1    7   12   35 o  130.366   6.4263  196.205   19.146  207.948   24.843  179.027   30.047  133.939   8.1292  123.713   10.700 10.22582 13.43770 
1 1 1    7   12   36 o   14.111   6.5607  -4.6454   5.1274   1.9641   8.3939  -8.5797   6.4761   23.461   9.6662   14.601   6.9637 8.859556 11.91343 
1 1 1    7   12   37 o  146.693   6.8295  249.003   22.903  281.465   30.298  205.718   34.986  155.583   8.5274  132.068   11.676 23.51555 14.45833 
1 1 1    7   12   38 o  120.038   6.6079  167.074   18.114  176.767   23.960  154.144   27.673  123.017   8.5493  114.220   10.693 8.796448 13.69032 
1 1 1    7   12   39 o  127.032   6.6929  187.533   19.422  199.134   25.604  171.811   29.806  130.337   8.6176  120.200   10.936 10.13670 13.92370 
1 1 1    7   12   40 o  150.285   6.7779  263.025   23.291  250.329   30.531  280.701   36.024  145.646   9.1909  153.716   10.282 -8.069901 13.79103 
1 1 1    7   12   41 o  107.095   6.6117  134.084   16.153  129.229   20.897  141.292   25.462  104.342   8.8186  108.444   10.368 -4.101547 13.61128 
1 1 1    7   12   42 o   43.978   10.598   24.135   10.558   24.135   10.558   0.0000   0.0000   43.978   10.598  ?   ?  0.000000 10.59770 
1 1 1    7   12   43 o   47.225   10.561   28.003   11.147   28.003   11.147   0.0000   0.0000   47.225   10.561  ?   ?  0.000000 10.56142 
1 1 1    7   12   44 o   44.162   8.4025   24.005   8.1958   32.231   10.411   10.597   13.291   51.030   9.2395   32.871   12.599 18.15816 15.62371 
1 1 1    7   12   45 o   22.408   8.5865   4.4055   6.1726   9.3798   7.6723  -4.7224   10.393   28.501   9.7570   21.447   9.7355 7.053938 13.78333 
1 1 1    7   12   46 o   69.466   9.5840   60.061   14.856   60.061   14.856   0.0000   0.0000   69.466   9.5840  ?   ?  0.000000 9.584036 
1 1 1    7   13    0 f  220.858   7.2647  560.140   36.731  560.140   36.731   0.0000   0.0000  220.858   7.2647  ?   ?  0.000000 7.264688 
1 1 1    7   13    1 o  202.125   7.1049  469.215   32.870  469.215   32.870   0.0000   0.0000  202.125   7.1049  ?   ?  0.000000 7.104919 
1 1 1    7   13    2 o  132.242   8.7317  201.553   26.323  201.553   26.323   0.0000   0.0000  132.242   8.7317  ?   ?  0.000000 8.731718 
1 1 1    7   13    3 o   75.529   8.3641   66.255   14.240   66.255   14.240   0.0000   0.0000   75.529   8.3641  ?   ?  0.000000 8.364136 
1 1 1    7   13    4 o  295.820   12.098  1006.86   81.868  1006.86   81.868   0.0000   0.0000  295.820   12.098  ?   ?  0.000000 12.09772 
1 1 1    7   13    5 o  251.559   8.0395  726.750   46.303  726.750   46.303   0.0000   0.0000  251.559   8.0395  ?   ?  0.000000 8.039550 
1 1 1    7   13    6 o  168.786   9.9076  328.096   38.167  328.096   38.167   0.0000   0.0000  168.786   9.9076  ?   ?  0.000000 9.907610 
1 1 1    7   13    7 o  326.906   12.968  1229.38   96.988   0.0000   0.0000  1229.38   96.988  ?   ?   326.906   12.968 0.000000 12.96760 
1 1 1    7   13    8 o   77.234   6.1927   68.841   10.873   77.040   15.824   61.509   14.964   81.498   8.5993   72.644   9.1911 8.854553 12.58668 
1 1 1    7   13    9 o  805.345   26.927  7496.08  496.421  7496.08  496.421   0.0000   0.0000  805.345   26.927  ?   ?  0.000000 26.92654 
1 1 1    7   13   10 o   95.236   9.2048  105.009   19.846  105.009   19.846   0.0000   0.0000   95.236   9.2048  ?   ?  0.000000 9.204787 
1 1 1    7   13   11 o  176.762   10.185  359.621   41.098  359.621   41.098   0.0000   0.0000  176.762   10.185  ?   ?  0.000000 10.18529 
1 1 1    7   13   12 o  136.448   6.7203  213.993   20.957  213.380   30.006  214.578   29.281  136.049   9.6843  136.453   9.4184 -0.4046478 13.50892 
1 1 1    7   13   13 o  450.771   11.675  2332.94  120.540  2343.27  171.013  2322.73  169.932  451.391   16.554  449.409   16.522 1.982086 23.38889 
1 1 1    7   13   14 o  354.323   9.8953  1441.19   80.297  1431.06  113.756  1451.26  113.360  352.801   14.094  355.297   13.945 -2.496002 19.82642 
1 1 1    7   13   15 o  443.867   11.557  2262.14  117.497  2176.64  166.061  2347.86  166.270  434.982   16.684  451.847   16.077 -16.86493 23.16985 
1 1 1    7   13   16 o  591.189   20.426  4024.83  276.405  4024.83  276.405   0.0000   0.0000  591.189   20.426  ?   ?  0.000000 20.42551 
1 1 1    7   13   17 o  355.683   9.8786  1452.50   80.470  1474.76  112.438  1429.12  115.218  358.127   13.721  352.486   14.288 5.641693 19.80952 
1 1 1    7   13   18 o  213.632   7.5391  524.078   36.864  518.692   50.600  530.170   53.815  212.352   10.426  214.654   10.973 -2.302307 15.13619 
1 1 1    7   13   19 o  371.030   10.065  1580.98   85.532  1567.74  118.308  1595.49  123.798  369.135   14.006  372.340   14.531 -3.204559 20.18258 
1 1 1    7   13   20 o  102.292   6.0600  120.421   14.147   95.876   18.523  154.783   21.917   90.963   9.0005  115.852   8.3073 -24.88937 12.24833 
1 1 1    7   13   21 o  703.897   16.570  5706.72  267.373  5524.41  373.385  5898.59  383.046  690.454   23.625  713.536   23.449 -23.08246 33.28630 
1 1 1    7   13   22 f  598.477   14.846  4125.36  203.688  4452.04  283.225  3775.39  293.149  620.208   19.946  570.332   22.465 49.87598 30.04231 
1 1 1    7   13   23 o  188.390   6.9445  407.880   29.940  413.380   39.373  400.339   46.103  189.481   9.0908  186.282   10.843 3.198746 14.14947 
1 1 1    7   13   24 o  277.762   12.545  890.557   79.677   0.0000   0.0000  890.557   79.677  ?   ?   277.762   12.545 0.000000 12.54538 
1 1 1    7   13   25 o  236.395   10.211  644.214   55.207  644.214   55.207   0.0000   0.0000  236.395   10.211  ?   ?  0.000000 10.21136 
1 1 1    7   13   26 o  111.897   7.9298  144.623   20.210  144.623   20.210   0.0000   0.0000  111.897   7.9298  ?   ?  0.000000 7.929780 
1 1 1    7   13   27 o   65.743   7.7083   50.359   11.397   50.359   11.397   0.0000   0.0000   65.743   7.7083  ?   ?  0.000000 7.708321 
1 1 1    7   13   28 o  148.652   8.4863  255.107   28.799  255.107   28.799   0.0000   0.0000  148.652   8.4863  ?   ?  0.000000 8.486326 
1 1 1    7   13   29 o  154.852   6.4705  276.067   22.919  251.650   29.933  310.663   35.631  147.536   8.8916  163.885   9.5249 -16.34894 13.03011 
1 1 1    7   13   30 o  279.459   12.602  907.236   80.529   0.0000   0.0000  907.236   80.529  ?   ?   279.459   12.602 0.000000 12.60236 
1 1 1    7   13   31 o   92.022   6.0523   97.764   12.697   98.932   16.321   95.974   20.207   92.358   7.7808   90.626   9.8864 1.731850 12.58102 
1 1 1    7   13   32 o  169.524   6.6628  331.192   25.843  295.357   33.884  381.028   39.958  159.656   9.2980  181.336   9.6468 -21.68034 13.39830 
1 1 1    7   13   33 o   97.619   9.8425  111.328   21.726   0.0000   0.0000  111.328   21.726  ?   ?    97.619   9.8425 0.000000 9.842540 
1 1 1    7   13   34 o  101.383   10.125  120.259   23.218   0.0000   0.0000  120.259   23.218  ?   ?   101.383   10.125 0.000000 10.12497 
1 1 1    7   13   35 o  178.205   10.822  370.474   44.003   0.0000   0.0000  370.474   44.003  ?   ?   178.205   10.822 0.000000 10.82214 
1 1 1    7   13   36 o  164.826   6.9245  314.082   26.106  322.490   34.473  302.777   39.975  166.520   9.0648  160.812   10.908 5.707626 14.18286 
1 1 1    7   13   37 o  175.292   7.0539  355.793   28.288  362.145   37.354  347.252   43.316  176.208   9.2799  171.918   11.049 4.290192 14.42928 
1 1 1    7   13   38 o  146.094   10.588  251.789   35.221   0.0000   0.0000  251.789   35.221  ?   ?   146.094   10.588 0.000000 10.58822 
1 1 1    7   13   39 o  181.729   7.1782  384.436   29.846  390.778   39.429  375.928   45.672  182.197   9.4727  177.727   11.268 4.469574 14.72068 
1 1 1    7   13   40 o   85.525   6.5488   85.500   12.742   79.804   16.626   93.609   19.836   81.902   9.0034   88.435   9.9573 -6.533035 13.42419 
1 1 1    7   13   41 o   77.453   6.7987   70.523   11.949   74.029   15.668   65.649   18.473   78.712   8.8356   73.094   11.396 5.618523 14.42015 
1 1 1    7   13   42 o   58.566   7.1397   40.797   9.3878   51.294   12.243   25.816   14.626   65.360   8.3620   45.075   13.267 20.28568 15.68193 
1 1 1    7   13   43 o   47.161   7.9956   27.046   8.3358   30.011   10.467   21.907   13.782   49.172   9.6306   41.591   13.013 7.581806 16.18943 
1 1 1    7   13   44 o   88.270   9.0007   94.794   17.959   94.794   17.959   0.0000   0.0000   88.270   9.0007  ?   ?  0.000000 9.000708 
1 1 1    7   13   45 o   17.781   7.8898  -1.7483   6.4104  -1.7483   6.4104   0.0000   0.0000   17.781   7.8898  ?   ?  0.000000 7.889803 
1 1 1    7   14    0 o  935.727   21.775 10093.83  467.103 10093.83  467.103   0.0000   0.0000  935.727   21.775  ?   ?  0.000000 21.77530 
1 1 1    7   14    1 o  414.860   10.891  1977.02  103.493  1977.02  103.493   0.0000   0.0000  414.860   10.891  ?   ?  0.000000 10.89147 
1 1 1    7   14    2 o  458.912   11.781  2419.73  123.837  2419.73  123.837   0.0000   0.0000  458.912   11.781  ?   ?  0.000000 11.78094 
1 1 1    7   14    3 o  456.209   16.274  2396.46  169.930  2396.46  169.930   0.0000   0.0000  456.209   16.274  ?   ?  0.000000 16.27430 
1 1 1    7   14    4 o  276.388   11.550  878.536   73.017  878.536   73.017   0.0000   0.0000  276.388   11.550  ?   ?  0.000000 11.54955 
1 1 1    7   14    5 o  418.571   15.269  2016.27  146.270  2016.27  146.270   0.0000   0.0000  418.571   15.269  ?   ?  0.000000 15.26915 
1 1 1    7   14    7 o  405.685   10.652  1889.91   98.977  1889.91   98.977   0.0000   0.0000  405.685   10.652  ?   ?  0.000000 10.65173 
1 1 1    7   14    8 o  638.539   21.895  4699.60  320.025  4699.60  320.025   0.0000   0.0000  638.539   21.895  ?   ?  0.000000 21.89473 
1 1 1    7   14    9 o  453.811   11.674  2364.87  121.352  2245.88  172.879  2480.44  170.383  441.772   17.103  464.409   16.028 -22.63702 23.43932 
1 1 1    7   14   10 o  131.691   9.4906  199.955   28.459  199.955   28.459   0.0000   0.0000  131.691   9.4906  ?   ?  0.000000 9.490620 
1 1 1    7   14   11 o  855.963   28.476  8458.21  557.983  8458.21  557.983   0.0000   0.0000  855.963   28.476  ?   ?  0.000000 28.47555 
1 1 1    7   14   12 o  427.794   15.979  2104.57  156.427  2104.57  156.427   0.0000   0.0000  427.794   15.979  ?   ?  0.000000 15.97874 
1 1 1    7   14   13 o  372.699   10.241  1594.62   87.415  1540.36  124.473  1647.43  122.790  365.979   14.867  378.560   14.174 -12.58096 20.54107 
1 1 1    7   14   14 o  536.761   13.353  3307.09  164.303  3347.60  232.823  3266.90  231.900  539.333   18.860  532.766   19.018 6.566467 26.78382 
1 1 1    7   14   15 o  763.573   18.059  6701.47  316.106  6731.87  447.400  6671.16  446.685  763.823   25.587  760.352   25.663 3.470703 36.23931 
1 1 1    7   14   16 o  388.044   10.505  1728.98   93.366  1804.55  131.674  1652.56  132.409  396.132   14.524  378.991   15.271 17.14032 21.07541 
1 1 1    7   14   17 o  318.751   9.2111  1166.57   67.237  1096.10   94.078  1240.16   96.130  308.669   13.327  328.406   12.793 -19.73755 18.47333 
1 1 1    7   14   18 o  496.047   12.451  2827.34  141.478  2647.82  198.327  3013.36  201.880  479.371   18.080  511.552   17.240 -32.18091 24.98154 
1 1 1    7   14   19 o  389.066   10.367  1738.86   92.378  1647.97  128.295  1836.71  133.123  378.316   14.822  399.454   14.562 -21.13812 20.77803 
1 1 1    7   14   20 o  861.916   20.109  8573.25  397.325  8496.12  558.034  8652.55  565.854  854.657   28.522  862.437   28.660 -7.779602 40.43403 
1 1 1    7   14   21 o  171.933   6.8650  339.707   27.004  368.405   35.686  301.258   41.306  178.924   8.7265  161.520   11.225 17.40425 14.21825 
1 1 1    7   14   22 o  143.450   6.3778  236.577   20.921  231.051   27.206  244.575   32.727  141.601   8.4190  145.562   9.8657 -3.960983 12.96964 
1 1 1    7   14   23 o  416.915   10.864  2000.82  103.741  1993.24  141.832  2009.54  152.132  415.346   14.920  416.806   15.951 -1.460724 21.84132 
1 1 1    7   14   24 o  719.825   17.347  6002.71  286.252  6206.01  399.358  5787.88  410.516  728.054   23.960  702.064   25.549 25.99042 35.02656 
1 1 1    7   14   25 o   32.134   6.7326   12.303   4.8005   19.240   6.0637   0.6540   7.8576   40.385   6.7903   21.940   9.2202 18.44508 11.45077 
1 1 1    7   14   26 o  283.297   8.5279  923.880   55.321  957.479   74.251  881.960   82.938  287.952   11.270  275.973   13.147 11.97977 17.31664 
1 1 1    7   14   27 o  204.186   9.5464  481.195   44.561  481.195   44.561   0.0000   0.0000  204.186   9.5464  ?   ?  0.000000 9.546372 
1 1 1    7   14   28 o  132.778   8.2125  203.667   24.875  203.667   24.875   0.0000   0.0000  132.778   8.2125  ?   ?  0.000000 8.212491 
1 1 1    7   14   30 o   96.668   7.8246  108.309   17.192  108.309   17.192   0.0000   0.0000   96.668   7.8246  ?   ?  0.000000 7.824609 
1 1 1    7   14   31 o   28.514   7.0343   9.7297   4.5693   8.3631   5.6686   12.265   7.7207   26.976   8.3309   32.397   9.6653 -5.421066 12.76013 
1 1 1    7   14   32 o   80.385   6.1166   74.744   11.187   78.790   14.261   68.272   18.038   82.341   7.6421   76.073   10.633 6.268082 13.09474 
1 1 1    7   14   33 o  358.178   9.7502  1485.75   79.985  1415.12  108.694  1569.18  118.127  347.839   13.658  366.071   14.103 -18.23181 19.63183 
1 1 1    7   14   34 o  166.806   6.7716  321.137   25.840  306.311   33.656  342.423   40.329  162.456   9.0733  171.493   10.306 -9.037491 13.73073 
1 1 1    7   14   35 o   67.954   10.956   55.040   16.487   0.0000   0.0000   55.040   16.487  ?   ?    67.954   10.956 0.000000 10.95598 
1 1 1    7   14   36 o  174.148   10.967  355.431   43.560   0.0000   0.0000  355.431   43.560  ?   ?   174.148   10.967 0.000000 10.96689 
1 1 1    7   14   37 o   95.550   10.508  108.048   22.638   0.0000   0.0000  108.048   22.638  ?   ?    95.550   10.508 0.000000 10.50834 
1 1 1    7   14   38 f  120.119   6.6910  167.660   18.352  187.622   23.908  139.023   28.635  126.646   8.2800  107.776   11.781 18.86972 14.39992 
1 1 1    7   14   39 o   80.882   6.5189   76.400   11.985   61.273   15.619   98.062   18.690   71.504   9.7846   90.972   9.0834 -19.46777 13.35096 
1 1 1    7   14   40 o   25.638   7.9704   7.6841   5.1789  -5.4229   7.0124   23.411   7.6812   16.821   7.7691   44.080   7.8911 -27.25876 11.07376 
1 1 1    7   14   41 o   71.141   6.7987   59.653   10.953   62.242   14.234   55.896   17.150   72.033   8.8027   67.154   11.557 4.878159 14.52730 
1 1 1    7   14   42 o  121.419   6.7669  173.358   18.761  164.727   24.497  185.601   29.176  117.106   9.1987  123.579   10.395 -6.472862 13.88060 
1 1 1    7   14   43 o   97.159   6.8555  111.704   15.171  121.565   19.811   97.720   23.591  100.445   8.6890   88.072   11.996 12.37315 14.81235 
1 1 1    7   14   44 o   65.402   7.2375   51.312   10.670   50.766   14.131   52.036   16.273   63.823   9.9856   63.813   11.549 0.1042557E-01 15.26762 
1 1 1    7   14   45 o   85.840   9.4559   90.874   18.300   90.874   18.300   0.0000   0.0000   85.840   9.4559  ?   ?  0.000000 9.455919 
1 1 1    7   15    0 o  609.182   14.607  4262.74  203.987  4252.13  287.017  4273.56  289.968  607.434   20.642  608.939   20.803 -1.504822 29.30557 
1 1 1    7   15    1 o  472.310   11.884  2562.25  128.571  2562.25  128.571   0.0000   0.0000  472.310   11.884  ?   ?  0.000000 11.88395 
1 1 1    7   15    2 o  458.212   11.700  2411.53  122.802  2411.53  122.802   0.0000   0.0000  458.212   11.700  ?   ?  0.000000 11.70021 
1 1 1    7   15    3 o   95.340   5.9650  104.634   12.972  104.634   12.972   0.0000   0.0000   95.340   5.9650  ?   ?  0.000000 5.964951 
1 1 1    7   15    4 o   47.569   8.7903   26.786   9.2328   26.786   9.2328   0.0000   0.0000   47.569   8.7903  ?   ?  0.000000 8.790347 
1 1 1    7   15    6 o  413.394   10.883  1962.28  103.046  1962.28  103.046   0.0000   0.0000  413.394   10.883  ?   ?  0.000000 10.88288 
1 1 1    7   15    7 o  786.265   18.242  7106.21  328.798  7106.21  328.798   0.0000   0.0000  786.265   18.242  ?   ?  0.000000 18.24150 
1 1 1    7   15    8 o  374.044   10.070  1606.14   86.268  1606.14   86.268   0.0000   0.0000  374.044   10.070  ?   ?  0.000000 10.06980 
1 1 1    7   15    9 o  667.972   16.013  5124.46  245.202  5124.46  245.202   0.0000   0.0000  667.972   16.013  ?   ?  0.000000 16.01279 
1 1 1    7   15   10 o  624.281   15.188  4474.95  217.354  4474.95  217.354   0.0000   0.0000  624.281   15.188  ?   ?  0.000000 15.18760 
1 1 1    7   15   11 o  222.091   11.022  567.279   55.940  567.279   55.940   0.0000   0.0000  222.091   11.022  ?   ?  0.000000 11.02183 
1 1 1    7   15   12 o  261.874   11.921  788.552   71.379  788.552   71.379   0.0000   0.0000  261.874   11.921  ?   ?  0.000000 11.92124 
1 1 1    7   15   13 o  530.377   13.220  3228.93  160.734  3146.14  228.699  3309.74  225.949  522.781   19.115  536.301   18.406 -13.52032 26.53584 
1 1 1    7   15   14 f  1214.64   27.843 17024.81  775.284 17179.89  1097.84 16870.53  1094.99  1215.45   39.453  1204.33   39.716 11.11975 55.98116 
1 1 1    7   15   15 o  381.097   10.377  1667.62   90.570  1613.10  128.699  1721.13  127.480  374.447   15.023  386.858   14.400 -12.41125 20.80978 
1 1 1    7   15   16 o  299.295   8.9761  1028.54   61.517  1025.35   87.260  1031.69   86.739  298.565   12.779  299.497   12.662 -0.9329834 17.98944 
1 1 1    7   15   17 o  249.722   8.1199  716.109   46.422  687.357   65.055  745.938   66.264  244.410   11.644  254.656   11.379 -10.24571 16.28134 
1 1 1    7   15   18 o  265.680   8.3600  810.643   50.854  831.848   70.827  788.080   73.060  268.905   11.516  261.660   12.214 7.244080 16.78679 
1 1 1    7   15   19 o  171.711   6.9069  338.772   27.133  255.792   37.062  434.617   39.831  148.840   10.938  194.389   8.9623 -45.54951 14.14113 
1 1 1    7   15   20 o  688.803   16.367  5467.73  258.434  5329.76  362.081  5611.00  368.980  677.784   23.338  695.515   23.174 -17.73108 32.88926 
1 1 1    7   15   21 o  650.178   15.902  4875.54  237.016  5209.92  330.892  4523.21  339.663  670.035   21.570  623.426   23.810 46.60938 32.12794 
1 1 1    7   15   22 o  653.197   22.039  4965.47  329.544  4965.47  329.544   0.0000   0.0000  653.197   22.039  ?   ?  0.000000 22.03905 
1 1 1    7   15   23 o  182.062   10.733  382.748   44.599   0.0000   0.0000  382.748   44.599  ?   ?   182.062   10.733 0.000000 10.73340 
1 1 1    7   15   24 o  147.426   8.3678  250.615   28.164  250.615   28.164   0.0000   0.0000  147.426   8.3678  ?   ?  0.000000 8.367844 
1 1 1    7   15   25 o  212.188   11.338  520.531   54.950   0.0000   0.0000  520.531   54.950  ?   ?   212.188   11.338 0.000000 11.33768 
1 1 1    7   15   26 o  160.370   8.6669  296.767   31.745  296.767   31.745   0.0000   0.0000  160.370   8.6669  ?   ?  0.000000 8.666903 
1 1 1    7   15   27 o  283.117   11.391  927.060   73.783  927.060   73.783   0.0000   0.0000  283.117   11.391  ?   ?  0.000000 11.39148 
1 1 1    7   15   29 o  278.736   8.3845  895.983   53.515  871.038   71.473  927.809   80.732  274.119   11.399  282.612   12.492 -8.492340 16.91093 
1 1 1    7   15   30 o   98.055   10.029  112.240   22.226   0.0000   0.0000  112.240   22.226  ?   ?    98.055   10.029 0.000000 10.02875 
1 1 1    7   15   31 o  330.049   12.724  1268.35   96.091  1268.35   96.091   0.0000   0.0000  330.049   12.724  ?   ?  0.000000 12.72390 
1 1 1    7   15   32 o  232.846   10.291  629.023   54.796  629.023   54.796   0.0000   0.0000  232.846   10.291  ?   ?  0.000000 10.29099 
1 1 1    7   15   33 o   91.975   7.9372   98.337   16.572   98.337   16.572   0.0000   0.0000   91.975   7.9372  ?   ?  0.000000 7.937203 
1 1 1    7   15   34 o  259.703   8.1280  780.045   48.331  720.525   64.248  857.628   73.353  248.547   11.306  270.987   11.836 -22.44011 16.36811 
1 1 1    7   15   35 o  160.839   7.0170  299.152   25.810  333.718   33.694  250.065   40.152  169.502   8.7003  145.713   12.130 23.78978 14.92758 
1 1 1    7   15   36 o  113.554   6.6749  149.426   17.299  175.896   22.500  111.152   27.055  122.950   8.0265   96.450   12.532 26.50050 14.88228 
1 1 1    7   15   37 o   44.827   7.6876   23.956   7.6158   30.023   10.016   15.639   11.726   50.009   9.0704   36.927   12.052 13.08146 15.08421 
1 1 1    7   15   38 o   95.439   10.594  108.717   22.789   0.0000   0.0000  108.717   22.789  ?   ?    95.439   10.594 0.000000 10.59446 
1 1 1    7   15   39 o   75.302   10.962   68.724   18.368   0.0000   0.0000   68.724   18.368  ?   ?    75.302   10.962 0.000000 10.96177 
1 1 1    7   15   41 o   51.032   7.4683   31.198   8.4784   18.870   11.102   48.450   13.133   39.002   11.579   63.173   9.3504 -24.17109 14.88279 
1 1 1    7   15   42 o   33.519   8.9833   13.904   7.0425   17.942   9.3267   8.5479   10.742   37.844   10.421   29.956   11.364 7.887810 15.41841 
1 1 1    7   15   43 o   50.960   6.8845   31.153   7.8372   24.422   11.473   37.042   10.731   43.614   11.363   54.929   8.8206 -11.31466 14.38445 
1 1 1    7   15   44 o   39.479   11.074   20.020   10.427   20.020   10.427   0.0000   0.0000   39.479   11.074  ?   ?  0.000000 11.07449 
1 1 1    7   16    0 o  1169.49   26.493 15772.17  710.279 14459.33  1002.89 17093.44  1006.09  1115.07   39.294  1213.80   36.197 -98.73254 53.42561 
1 1 1    7   16    1 o  601.289   20.400  4163.94  280.788  4163.94  280.788   0.0000   0.0000  601.289   20.400  ?   ?  0.000000 20.39979 
1 1 1    7   16    2 o  216.299   7.3660  537.139   36.471  537.139   36.471   0.0000   0.0000  216.299   7.3660  ?   ?  0.000000 7.365978 
1 1 1    7   16    3 o  460.419   11.456  2432.58  120.912  2432.58  120.912   0.0000   0.0000  460.419   11.456  ?   ?  0.000000 11.45561 
1 1 1    7   16    5 o  1206.72   39.274 16921.28  1085.01 16921.28  1085.01   0.0000   0.0000  1206.72   39.274  ?   ?  0.000000 39.27435 
1 1 1    7   16    6 o  770.102   25.528  6840.90  450.051  6840.90  450.051   0.0000   0.0000  770.102   25.528  ?   ?  0.000000 25.52790 
1 1 1    7   16    7 o  848.145   19.583  8270.18  380.751  8270.18  380.751   0.0000   0.0000  848.145   19.583  ?   ?  0.000000 19.58266 
1 1 1    7   16    8 o  541.200   13.165  3361.78  163.334  3361.78  163.334   0.0000   0.0000  541.200   13.165  ?   ?  0.000000 13.16496 
1 1 1    7   16    9 o  177.874   6.6833  363.294   27.204  363.294   27.204   0.0000   0.0000  177.874   6.6833  ?   ?  0.000000 6.683336 
1 1 1    7   16   10 o  108.989   6.3524  136.662   15.803  136.662   15.803   0.0000   0.0000  108.989   6.3524  ?   ?  0.000000 6.352382 
1 1 1    7   16   11 o  632.502   15.286  4594.30  221.648  4594.30  221.648   0.0000   0.0000  632.502   15.286  ?   ?  0.000000 15.28631 
1 1 1    7   16   12 o   57.719   9.8522   39.290   12.569   39.290   12.569   0.0000   0.0000   57.719   9.8522  ?   ?  0.000000 9.852221 
1 1 1    7   16   13 o  695.430   23.678  5577.83  376.927  5577.83  376.927   0.0000   0.0000  695.430   23.678  ?   ?  0.000000 23.67768 
1 1 1    7   16   14 o  570.552   20.050  3750.41  261.834  3750.41  261.834   0.0000   0.0000  570.552   20.050  ?   ?  0.000000 20.04971 
1 1 1    7   16   15 o  171.221   10.302  337.631   40.248  337.631   40.248   0.0000   0.0000  171.221   10.302  ?   ?  0.000000 10.30156 
1 1 1    7   16   16 o  405.038   10.802  1884.43  100.211  1889.12  142.712  1879.87  140.749  405.102   15.395  404.127   15.220 0.9741211 21.64838 
1 1 1    7   16   17 o  677.123   16.241  5274.63  252.103  5208.87  357.028  5340.02  356.029  671.215   23.238  679.711   22.881 -8.496338 32.61223 
1 1 1    7   16   18 o  811.278   19.068  7589.38  354.632  7387.45  500.933  7792.28  502.118  797.416   27.444  819.262   26.771 -21.84601 38.33871 
1 1 1    7   16   19 f  541.594   13.446  3374.35  166.936  3443.11  234.630  3303.85  237.564  545.831   18.779  534.514   19.420 11.31732 27.01443 
1 1 1    7   16   20 o  161.715   6.7134  300.599   24.834  240.107   33.557  373.840   36.925  144.192   10.218  180.199   8.9666 -36.00699 13.59440 
1 1 1    7   16   21 f  453.404   11.669  2367.10  121.188  2412.46  167.594  2317.39  175.447  456.814   16.029  447.438   17.136 9.375885 23.46417 
1 1 1    7   16   22 o  332.540   13.795  1277.79  104.938   0.0000   0.0000  1277.79  104.938  ?   ?   332.540   13.795 0.000000 13.79539 
1 1 1    7   16   23 o   51.077   9.9733   31.048   11.259   0.0000   0.0000   31.048   11.259  ?   ?    51.077   9.9733 0.000000 9.973322 
1 1 1    7   16   24 o  186.961   10.858  404.077   46.337   0.0000   0.0000  404.077   46.337  ?   ?   186.961   10.858 0.000000 10.85813 
1 1 1    7   16   26 o  171.033   10.742  338.732   41.905   0.0000   0.0000  338.732   41.905  ?   ?   171.033   10.742 0.000000 10.74205 
1 1 1    7   16   27 o  116.476   6.1978  156.321   16.489  154.481   21.054  159.239   26.519  115.585   7.9951  117.081   9.9753 -1.495934 12.78389 
1 1 1    7   16   28 o  131.019   6.3369  197.782   18.977  189.773   24.348  210.176   30.288  128.087   8.3375  134.588   9.8855 -6.501404 12.93200 
1 1 1    7   16   30 o  107.962   6.2308  134.492   15.355  134.940   19.580  133.777   24.748  107.915   7.9711  107.078   10.205 0.8369675 12.94919 
1 1 1    7   16   31 o  281.235   13.069  922.911   84.025   0.0000   0.0000  922.911   84.025  ?   ?   281.235   13.069 0.000000 13.06855 
1 1 1    7   16   32 o  150.712   6.6108  262.028   22.785  233.253   29.416  305.182   36.023  141.762   9.0997  162.094   9.7393 -20.33217 13.32880 
1 1 1    7   16   33 o   75.763   10.504   67.862   17.754   0.0000   0.0000   67.862   17.754  ?   ?    75.763   10.504 0.000000 10.50400 
1 1 1    7   16   34 o   30.140   10.261   9.7629   8.4826   0.0000   0.0000   9.7629   8.4826  ?   ?    30.140   10.261 0.000000 10.26067 
1 1 1    7   16   35 o  167.117   9.2680  325.376   35.367  325.376   35.367   0.0000   0.0000  167.117   9.2680  ?   ?  0.000000 9.268007 
1 1 1    7   16   36 o  167.836   9.4093  329.317   36.058  329.317   36.058   0.0000   0.0000  167.836   9.4093  ?   ?  0.000000 9.409339 
1 1 1    7   16   37 o   87.178   8.7686   89.550   17.286   89.550   17.286   0.0000   0.0000   87.178   8.7686  ?   ?  0.000000 8.768616 
1 1 1    7   16   38 o   61.211   11.982   46.127   16.212   0.0000   0.0000   46.127   16.212  ?   ?    61.211   11.982 0.000000 11.98205 
1 1 1    7   16   39 o   71.540   6.0240   59.819   9.7878   60.121   14.507   59.566   13.261   70.853   9.1447   70.774   8.3326 0.7826996E-01 12.37169 
1 1 1    7   16   40 o   95.093   7.1115  106.399   15.390  105.526   19.291  107.928   25.527   93.951   9.0694   93.524   12.196 0.4264984 15.19897 
1 1 1    7   16   41 o   28.636   9.6722   9.3210   7.5363   0.0000   0.0000   9.3210   7.5363  ?   ?    28.636   9.6722 0.000000 9.672156 
1 1 1    7   16   42 o   84.690   11.206   89.329   21.222   0.0000   0.0000   89.329   21.222  ?   ?    84.690   11.206 0.000000 11.20559 
1 1 1    7   17    0 o  227.323   10.296  594.051   53.516  594.051   53.516   0.0000   0.0000  227.323   10.296  ?   ?  0.000000 10.29613 
1 1 1    7   17    1 o  806.376   18.863  7475.09  348.702  7764.31  491.553  7182.10  494.741  820.309   26.173  788.668   27.406 31.64099 37.89592 
1 1 1    7   17    2 o  804.811   26.567  7475.22  489.485  7475.22  489.485   0.0000   0.0000  804.811   26.567  ?   ?  0.000000 26.56698 
1 1 1    7   17    4 o  911.033   21.248  9548.19  443.761  9548.19  443.761   0.0000   0.0000  911.033   21.248  ?   ?  0.000000 21.24790 
1 1 1    7   17    5 o  676.015   16.387  5249.52  253.955  5249.52  253.955   0.0000   0.0000  676.015   16.387  ?   ?  0.000000 16.38706 
1 1 1    7   17    6 f  742.323   24.653  6353.81  418.949  6353.81  418.949   0.0000   0.0000  742.323   24.653  ?   ?  0.000000 24.65317 
1 1 1    7   17    7 o  790.622   26.145  7211.97  473.219  7211.97  473.219   0.0000   0.0000  790.622   26.145  ?   ?  0.000000 26.14521 
1 1 1    7   17    8 o  405.303   10.963  1886.13  101.771  1886.13  101.771   0.0000   0.0000  405.303   10.963  ?   ?  0.000000 10.96339 
1 1 1    7   17    9 o  868.349   20.209  8672.32  402.289  8672.32  402.289   0.0000   0.0000  868.349   20.209  ?   ?  0.000000 20.20898 
1 1 1    7   17   10 o  1193.28   27.147 16424.91  742.599 16424.91  742.599   0.0000   0.0000  1193.28   27.147  ?   ?  0.000000 27.14656 
1 1 1    7   17   11 o  447.164   11.468  2296.17  117.464  2296.17  117.464   0.0000   0.0000  447.164   11.468  ?   ?  0.000000 11.46824 
1 1 1    7   17   12 o  470.566   16.669  2547.98  179.527  2547.98  179.527   0.0000   0.0000  470.566   16.669  ?   ?  0.000000 16.66855 
1 1 1    7   17   13 o  182.870   10.486  385.003   43.773  385.003   43.773   0.0000   0.0000  182.870   10.486  ?   ?  0.000000 10.48550 
1 1 1    7   17   14 o  469.516   17.208  2538.59  184.909  2538.59  184.909   0.0000   0.0000  469.516   17.208  ?   ?  0.000000 17.20850 
1 1 1    7   17   15 o  750.677   17.727  6484.66  305.053  6484.66  305.053   0.0000   0.0000  750.677   17.727  ?   ?  0.000000 17.72651 
1 1 1    7   17   16 f  304.171   8.9882  1062.64   62.605  1062.64   62.605   0.0000   0.0000  304.171   8.9882  ?   ?  0.000000 8.988153 
1 1 1    7   17   17 o  179.417   7.0070  369.841   28.765  369.841   28.765   0.0000   0.0000  179.417   7.0070  ?   ?  0.000000 7.006996 
1 1 1    7   17   18 o  179.878   10.109  372.809   41.517  372.809   41.517   0.0000   0.0000  179.878   10.109  ?   ?  0.000000 10.10874 
1 1 1    7   17   19 o   81.164   8.7408   76.520   16.007   76.520   16.007   0.0000   0.0000   81.164   8.7408  ?   ?  0.000000 8.740765 
1 1 1    7   17   20 o  588.280   20.363  4018.49  274.201  4018.49  274.201   0.0000   0.0000  588.280   20.363  ?   ?  0.000000 20.36299 
1 1 1    7   17   21 o   51.751   7.9888   31.481   9.1729   31.481   9.1729   0.0000   0.0000   51.751   7.9888  ?   ?  0.000000 7.988808 
1 1 1    7   17   32 o  160.468   10.858  300.354   39.707   0.0000   0.0000  300.354   39.707  ?   ?   160.468   10.858 0.000000 10.85789 
1 1 1    7   17   34 o  116.878   7.5696  158.533   20.173   0.0000   0.0000  158.533   20.173  ?   ?   116.878   7.5696 0.000000 7.569633 
1 1 1    7   17   35 o  318.016   14.429  1203.49  104.915   0.0000   0.0000  1203.49  104.915  ?   ?   318.016   14.429 0.000000 14.42852 
1 1 1    7   17   37 o   57.908   13.027   41.645   16.874   0.0000   0.0000   41.645   16.874  ?   ?    57.908   13.027 0.000000 13.02724 
1 1 1    7   17   38 o  120.133   7.9077  169.438   21.657   0.0000   0.0000  169.438   21.657  ?   ?   120.133   7.9077 0.000000 7.907701 
1 1 1    7   17   39 o  118.327   12.186  171.143   32.584   0.0000   0.0000  171.143   32.584  ?   ?   118.327   12.186 0.000000 12.18627 
1 1 1    7   17   40 o   45.082   13.640   25.724   15.296   0.0000   0.0000   25.724   15.296  ?   ?    45.082   13.640 0.000000 13.63952 
1 1 1    7   17   41 o   60.226   13.944   47.423   18.871   0.0000   0.0000   47.423   18.871  ?   ?    60.226   13.944 0.000000 13.94365 
1 1 1    7   17   42 o   60.155   14.076   48.106   19.064   0.0000   0.0000   48.106   19.064  ?   ?    60.155   14.076 0.000000 14.07559 
1 1 1    7   18    0 f  731.505   24.502  6172.33  410.304   0.0000   0.0000  6172.33  410.304  ?   ?   731.505   24.502 0.000000 24.50207 
1 1 1    7   18    1 o  183.836   6.8544  388.070   28.836  444.925   39.926  326.069   41.693  196.753   8.8746  168.228   10.869 28.52510 14.03207 
1 1 1    7   18    2 o  617.738   21.107  4395.71  298.461   0.0000   0.0000  4395.71  298.461  ?   ?   617.738   21.107 0.000000 21.10679 
1 1 1    7   18    3 o  479.668   16.825  2646.82  184.727  2646.82  184.727   0.0000   0.0000  479.668   16.825  ?   ?  0.000000 16.82538 
1 1 1    7   18    4 o  437.637   11.237  2199.11  112.642  2199.11  112.642   0.0000   0.0000  437.637   11.237  ?   ?  0.000000 11.23696 
1 1 1    7   18    5 o  613.093   14.935  4316.65  209.912  4316.65  209.912   0.0000   0.0000  613.093   14.935  ?   ?  0.000000 14.93519 
1 1 1    7   18    6 o  723.738   16.952  6018.75  281.263  6018.75  281.263   0.0000   0.0000  723.738   16.952  ?   ?  0.000000 16.95242 
1 1 1    7   18    7 o  630.685   21.271  4582.47  307.093  4582.47  307.093   0.0000   0.0000  630.685   21.271  ?   ?  0.000000 21.27063 
1 1 1    7   18    8 f  1194.44   38.904 16592.14  1063.85 16592.14  1063.85   0.0000   0.0000  1194.44   38.904  ?   ?  0.000000 38.90402 
1 1 1    7   18    9 o  888.416   20.384  9081.87  415.147  9081.87  415.147   0.0000   0.0000  888.416   20.384  ?   ?  0.000000 20.38386 
1 1 1    7   18   10 o  376.437   10.087  1627.02   86.973  1627.02   86.973   0.0000   0.0000  376.437   10.087  ?   ?  0.000000 10.08749 
1 1 1    7   18   11 o  699.838   16.769  5630.02  269.035  5630.02  269.035   0.0000   0.0000  699.838   16.769  ?   ?  0.000000 16.76919 
1 1 1    7   18   12 f  421.873   10.962  2044.08  105.922  2044.08  105.922   0.0000   0.0000  421.873   10.962  ?   ?  0.000000 10.96154 
1 1 1    7   18   13 o  139.862   6.3645  224.789   20.353  224.789   20.353   0.0000   0.0000  139.862   6.3645  ?   ?  0.000000 6.364499 
1 1 1    7   18   14 o  439.212   16.429  2222.16  165.123  2222.16  165.123   0.0000   0.0000  439.212   16.429  ?   ?  0.000000 16.42865 
1 1 1    7   18   15 o  433.693   16.293  2167.63  161.697  2167.63  161.697   0.0000   0.0000  433.693   16.293  ?   ?  0.000000 16.29270 
1 1 1    7   18   16 f  634.886   15.141  4639.02  220.365  4639.02  220.365   0.0000   0.0000  634.886   15.141  ?   ?  0.000000 15.14077 
1 1 1    7   18   17 f  372.713   10.074  1596.84   85.999  1596.84   85.999   0.0000   0.0000  372.713   10.074  ?   ?  0.000000 10.07437 
1 1 1    7   18   18 o  290.639   11.828  973.189   78.642  973.189   78.642   0.0000   0.0000  290.639   11.828  ?   ?  0.000000 11.82794 
1 1 1    7   18   19 o  142.284   9.4452  233.666   30.634  233.666   30.634   0.0000   0.0000  142.284   9.4452  ?   ?  0.000000 9.445210 
1 1 1    7   18   20 o  288.613   12.154  961.189   80.234  961.189   80.234   0.0000   0.0000  288.613   12.154  ?   ?  0.000000 12.15390 
1 1 1    7   18   21 o  293.838   11.946  996.684   80.303  996.684   80.303   0.0000   0.0000  293.838   11.946  ?   ?  0.000000 11.94629 
1 1 1    7   18   39 o   0.0000   0.0000  -8.6501   1.7071   0.0000   0.0000  -8.6501   1.7071  ?   ?    0.0000   0.0000 0.000000 0.000000 
1 1 1    7   19    0 o  311.542   12.606  1116.02   89.842   0.0000   0.0000  1116.02   89.842  ?   ?   311.542   12.606 0.000000 12.60557 
1 1 1    7   19    1 o  614.978   21.020  4358.18  295.905   0.0000   0.0000  4358.18  295.905  ?   ?   614.978   21.020 0.000000 21.01996 
1 1 1    7   19    2 o  211.464   7.1687  513.391   34.701  518.888   48.002  507.374   50.224  212.439   9.8836  210.024   10.464 2.414917 14.39408 
1 1 1    7   19    3 o  615.541   14.758  4351.81  208.251  4413.66  292.816  4288.50  296.237  618.954   20.666  610.021   21.216 8.932617 29.61705 
1 1 1    7   19    4 o  186.985   9.4047  402.105   40.184  402.105   40.184   0.0000   0.0000  186.985   9.4047  ?   ?  0.000000 9.404683 
1 1 1    7   19    5 o  689.685   16.449  5466.18  260.065  5466.18  260.065   0.0000   0.0000  689.685   16.449  ?   ?  0.000000 16.44869 
1 1 1    7   19    6 o  332.708   9.2830  1270.84   70.734  1270.84   70.734   0.0000   0.0000  332.708   9.2830  ?   ?  0.000000 9.283019 
1 1 1    7   19    7 o  480.074   12.131  2647.23  133.404  2647.23  133.404   0.0000   0.0000  480.074   12.131  ?   ?  0.000000 12.13138 
1 1 1    7   19    8 o  223.449   10.143  574.078   51.823  574.078   51.823   0.0000   0.0000  223.449   10.143  ?   ?  0.000000 10.14318 
1 1 1    7   19    9 o  529.857   18.281  3233.21  221.717  3233.21  221.717   0.0000   0.0000  529.857   18.281  ?   ?  0.000000 18.28066 
1 1 1    7   19   10 o  278.463   8.4463  890.331   53.856  890.331   53.856   0.0000   0.0000  278.463   8.4463  ?   ?  0.000000 8.446329 
1 1 1    7   19   11 o  644.704   15.410  4777.88  227.755  4777.88  227.755   0.0000   0.0000  644.704   15.410  ?   ?  0.000000 15.41023 
1 1 1    7   19   12 o  377.570   10.211  1637.47   88.300  1637.47   88.300   0.0000   0.0000  377.570   10.211  ?   ?  0.000000 10.21084 
1 1 1    7   19   13 o  347.264   9.5549  1385.14   75.993  1385.14   75.993   0.0000   0.0000  347.264   9.5549  ?   ?  0.000000 9.554902 
1 1 1    7   19   14 o  550.623   13.171  3485.12  166.260  3485.12  166.260   0.0000   0.0000  550.623   13.171  ?   ?  0.000000 13.17149 
1 1 1    7   19   15 o  398.330   15.397  1829.62  140.330  1829.62  140.330   0.0000   0.0000  398.330   15.397  ?   ?  0.000000 15.39668 
1 1 1    7   19   16 o  241.371   11.735  671.421   64.738  671.421   64.738   0.0000   0.0000  241.371   11.735  ?   ?  0.000000 11.73477 
1 1 1    7   19   17 o  750.599   17.416  6508.81  299.678  6508.81  299.678   0.0000   0.0000  750.599   17.416  ?   ?  0.000000 17.41596 
1 1 1    7   19   18 f  263.525   12.086  801.149   72.818  801.149   72.818   0.0000   0.0000  263.525   12.086  ?   ?  0.000000 12.08579 
1 1 1    7   19   19 o  136.553   9.4943  215.423   29.536  215.423   29.536   0.0000   0.0000  136.553   9.4943  ?   ?  0.000000 9.494291 
1 1 1    7   19   20 o  271.405   11.833  850.501   73.445  850.501   73.445   0.0000   0.0000  271.405   11.833  ?   ?  0.000000 11.83284 
1 1 1    7   20    0 o  486.167   17.273  2721.42  192.202   0.0000   0.0000  2721.42  192.202  ?   ?   486.167   17.273 0.000000 17.27288 
1 1 1    7   20    1 o  750.872   25.122  6513.56  431.831   0.0000   0.0000  6513.56  431.831  ?   ?   750.872   25.122 0.000000 25.12239 
1 1 1    7   20    2 o  378.310   14.339  1646.41  124.131   0.0000   0.0000  1646.41  124.131  ?   ?   378.310   14.339 0.000000 14.33897 
1 1 1    7   20    3 o  971.004   22.365 10864.72  497.840 10802.23  702.251 10927.85  705.866  965.098   31.784  970.707   31.763 -5.608948 44.93474 
1 1 1    7   20    4 o  398.515   14.536  1826.89  132.578  1826.89  132.578   0.0000   0.0000  398.515   14.536  ?   ?  0.000000 14.53632 
1 1 1    7   20    5 o  235.544   7.5155  636.969   40.529  636.969   40.529   0.0000   0.0000  235.544   7.5155  ?   ?  0.000000 7.515475 
1 1 1    7   20    6 o  475.091   12.214  2593.15  132.912  2593.15  132.912   0.0000   0.0000  475.091   12.214  ?   ?  0.000000 12.21371 
1 1 1    7   20    7 o  687.643   16.681  5437.26  262.962  5437.26  262.962   0.0000   0.0000  687.643   16.681  ?   ?  0.000000 16.68131 
1 1 1    7   20    8 o  445.608   11.431  2281.08  116.679  2281.08  116.679   0.0000   0.0000  445.608   11.431  ?   ?  0.000000 11.43141 
1 1 1    7   20    9 o  1127.24   36.908 14831.28  952.469 14831.28  952.469   0.0000   0.0000  1127.24   36.908  ?   ?  0.000000 36.90796 
1 1 1    7   20   10 o  519.687   17.980  3112.85  213.877  3112.85  213.877   0.0000   0.0000  519.687   17.980  ?   ?  0.000000 17.97953 
1 1 1    7   20   11 o  138.681   6.3694  221.041   20.195  221.041   20.195   0.0000   0.0000  138.681   6.3694  ?   ?  0.000000 6.369384 
1 1 1    7   20   12 o  682.713   16.207  5365.27  253.650  5365.27  253.650   0.0000   0.0000  682.713   16.207  ?   ?  0.000000 16.20683 
1 1 1    7   20   13 o  550.547   13.629  3486.05  172.006  3486.05  172.006   0.0000   0.0000  550.547   13.629  ?   ?  0.000000 13.62859 
1 1 1    7   20   14 o  391.128   10.179  1758.52   91.192  1758.52   91.192   0.0000   0.0000  391.128   10.179  ?   ?  0.000000 10.17905 
1 1 1    7   20   15 o  662.572   22.967  5102.17  348.316  5102.17  348.316   0.0000   0.0000  662.572   22.967  ?   ?  0.000000 22.96667 
1 1 1    7   20   16 o  369.196   14.700  1574.17  124.170  1574.17  124.170   0.0000   0.0000  369.196   14.700  ?   ?  0.000000 14.70039 
1 1 1    7   20   17 o  968.548   22.368 10922.50  496.637 10922.50  496.637   0.0000   0.0000  968.548   22.368  ?   ?  0.000000 22.36755 
1 1 1    7   20   18 o  230.730   7.5505  612.103   39.884  612.103   39.884   0.0000   0.0000  230.730   7.5505  ?   ?  0.000000 7.550523 
1 1 1    7   20   20 o  202.165   10.466  472.012   48.341  472.012   48.341   0.0000   0.0000  202.165   10.466  ?   ?  0.000000 10.46622 
1 1 1    7   21    0 o  537.848   13.245  3323.34  163.304  3645.85  229.574  2992.99  232.344  562.545   17.824  509.302   19.939 53.24341 26.74435 
1 1 1    7   21    1 o  426.178   10.891  2086.36  106.317  2058.94  148.929  2114.86  151.823  422.911   15.387  428.612   15.477 -5.701385 21.82434 
1 1 1    7   21    2 o  590.916   20.338  4027.98  275.094   0.0000   0.0000  4027.98  275.094  ?   ?   590.916   20.338 0.000000 20.33782 
1 1 1    7   21    3 o  259.771   11.436  776.253   67.935   0.0000   0.0000  776.253   67.935  ?   ?   259.771   11.436 0.000000 11.43591 
1 1 1    7   21    4 f  437.935   11.128  2203.20  111.632  2173.16  156.160  2234.59  159.640  434.458   15.705  440.548   15.833 -6.090363 22.30075 
1 1 1    7   21    5 o  657.672   22.100  4994.82  332.729  4994.82  332.729   0.0000   0.0000  657.672   22.100  ?   ?  0.000000 22.10036 
1 1 1    7   21    6 o  733.952   17.202  6199.00  289.433  6199.00  289.433   0.0000   0.0000  733.952   17.202  ?   ?  0.000000 17.20207 
1 1 1    7   21    7 o  435.837   11.051  2182.39  110.329  2182.39  110.329   0.0000   0.0000  435.837   11.051  ?   ?  0.000000 11.05142 
1 1 1    7   21    8 o  351.849   9.6396  1421.97   77.679  1421.97   77.679   0.0000   0.0000  351.849   9.6396  ?   ?  0.000000 9.639582 
1 1 1    7   21    9 o  326.385   9.1832  1223.61   68.643  1223.61   68.643   0.0000   0.0000  326.385   9.1832  ?   ?  0.000000 9.183249 
1 1 1    7   21   10 o  389.813   14.291  1750.06  127.496  1750.06  127.496   0.0000   0.0000  389.813   14.291  ?   ?  0.000000 14.29149 
1 1 1    7   21   11 o  296.763   11.831  1013.69   80.327  1013.69   80.327   0.0000   0.0000  296.763   11.831  ?   ?  0.000000 11.83108 
1 1 1    7   21   12 o  372.387   9.8994  1593.87   84.434  1593.87   84.434   0.0000   0.0000  372.387   9.8994  ?   ?  0.000000 9.899365 
1 1 1    7   21   13 o   28.310   7.6705   9.5022   5.1008   9.5022   5.1008   0.0000   0.0000   28.310   7.6705  ?   ?  0.000000 7.670506 
1 1 1    7   21   14 o  418.673   10.996  2017.04  105.450  2017.04  105.450   0.0000   0.0000  418.673   10.996  ?   ?  0.000000 10.99641 
1 1 1    7   21   15 o  116.329   6.3099  155.752   16.764  155.752   16.764   0.0000   0.0000  116.329   6.3099  ?   ?  0.000000 6.309902 
1 1 1    7   21   16 o  578.914   20.586  3901.07  272.763  3901.07  272.763   0.0000   0.0000  578.914   20.586  ?   ?  0.000000 20.58563 
1 1 1    7   21   17 o  190.622   10.878  419.704   47.340  419.704   47.340   0.0000   0.0000  190.622   10.878  ?   ?  0.000000 10.87845 
1 1 1    7   21   18 o  286.907   8.6023  947.291   56.515  947.291   56.515   0.0000   0.0000  286.907   8.6023  ?   ?  0.000000 8.602275 
1 1 1    7   21   19 o  266.476   10.979  819.847   66.923  819.847   66.923   0.0000   0.0000  266.476   10.979  ?   ?  0.000000 10.97860 
1 1 1    7   22    0 o  793.280   18.318  7251.43  333.130  6458.31  469.526  8055.39  472.725  745.683   27.514  833.925   24.755 -88.24152 37.01111 
1 1 1    7   22    1 o  663.814   15.723  5070.25  239.264  4967.77  336.799  5174.67  339.962  655.394   22.450  668.984   22.198 -13.59033 31.57136 
1 1 1    7   22    2 o  211.760   7.1565  514.986   34.691  512.690   47.837  517.533   50.383  211.100   9.9128  212.058   10.396 -0.9579620 14.36431 
1 1 1    7   22    3 o  547.437   19.091  3458.56  239.219   0.0000   0.0000  3458.56  239.219  ?   ?   547.437   19.091 0.000000 19.09098 
1 1 1    7   22    4 o  576.982   19.972  3844.22  263.768   0.0000   0.0000  3844.22  263.768  ?   ?   576.982   19.972 0.000000 19.97173 
1 1 1    7   22    5 o  557.226   13.603  3569.62  173.769  3704.93  243.923  3430.19  247.611  566.618   18.805  544.968   19.853 21.64960 27.34519 
1 1 1    7   22    6 o  364.078   13.636  1526.17  113.608  1526.17  113.608   0.0000   0.0000  364.078   13.636  ?   ?  0.000000 13.63587 
1 1 1    7   22    7 o  238.246   10.458  653.099   56.979  653.099   56.979   0.0000   0.0000  238.246   10.458  ?   ?  0.000000 10.45803 
1 1 1    7   22    8 o  239.478   7.5814  658.713   41.569  658.713   41.569   0.0000   0.0000  239.478   7.5814  ?   ?  0.000000 7.581396 
1 1 1    7   22    9 o  304.496   9.0379  1065.44   63.019  1065.44   63.019   0.0000   0.0000  304.496   9.0379  ?   ?  0.000000 9.037938 
1 1 1    7   22   10 o   37.219   8.1624   16.524   6.7723   16.524   6.7723   0.0000   0.0000   37.219   8.1624  ?   ?  0.000000 8.162440 
1 1 1    7   22   11 o  298.629   11.870  1027.30   81.097  1027.30   81.097   0.0000   0.0000  298.629   11.870  ?   ?  0.000000 11.86964 
1 1 1    7   22   12 o  558.989   19.198  3621.22  245.646  3621.22  245.646   0.0000   0.0000  558.989   19.198  ?   ?  0.000000 19.19785 
1 1 1    7   22   13 o  140.939   6.2768  228.401   20.229  228.401   20.229   0.0000   0.0000  140.939   6.2768  ?   ?  0.000000 6.276836 
1 1 1    7   22   14 f  506.955   12.654  2961.42  147.059  2961.42  147.059   0.0000   0.0000  506.955   12.654  ?   ?  0.000000 12.65391 
1 1 1    7   22   15 o  327.127   9.1267  1231.29   68.376  1231.29   68.376   0.0000   0.0000  327.127   9.1267  ?   ?  0.000000 9.126712 
1 1 1    7   22   16 o  309.736   8.9848  1104.15   63.730  1104.15   63.730   0.0000   0.0000  309.736   8.9848  ?   ?  0.000000 8.984848 
1 1 1    7   22   17 o  177.386   10.687  363.789   43.257  363.789   43.257   0.0000   0.0000  177.386   10.687  ?   ?  0.000000 10.68705 
1 1 1    7   22   18 o  176.612   6.8322  358.875   27.610  358.875   27.610   0.0000   0.0000  176.612   6.8322  ?   ?  0.000000 6.832178 
1 1 1    7   22   20 o  255.195   7.9759  749.924   46.603  749.924   46.603   0.0000   0.0000  255.195   7.9759  ?   ?  0.000000 7.975860 
1 1 1    7   23    0 o  556.871   19.123  3585.05  243.767  3585.05  243.767   0.0000   0.0000  556.871   19.123  ?   ?  0.000000 19.12343 
1 1 1    7   23    1 o  248.784   7.6641  710.941   43.658  617.125   60.284  814.414   63.310  231.456   11.396  266.067   10.400 -34.61055 15.42834 
1 1 1    7   23    2 o  468.233   11.778  2521.49  126.329  2601.57  177.078  2438.48  180.277  474.891   16.290  459.588   17.141 15.30270 23.64674 
1 1 1    7   23    3 o  372.240   9.7887  1592.36   83.459  1449.22  116.415  1743.70  119.710  354.564   14.352  389.105   13.441 -34.54117 19.66294 
1 1 1    7   23    4 o  298.085   8.5345  1020.81   58.260  1012.50   80.829  1029.80   84.048  296.546   11.914  299.030   12.287 -2.484436 17.11473 
1 1 1    7   23    5 o  313.494   12.737  1132.15   91.345   0.0000   0.0000  1132.15   91.345  ?   ?   313.494   12.737 0.000000 12.73678 
1 1 1    7   23    7 o  228.218   7.8286  598.537   40.897  598.537   40.897   0.0000   0.0000  228.218   7.8286  ?   ?  0.000000 7.828623 
1 1 1    7   23    8 o  345.013   9.6368  1368.56   76.145  1368.56   76.145   0.0000   0.0000  345.013   9.6368  ?   ?  0.000000 9.636760 
1 1 1    7   23    9 o  727.500   17.233  6114.08  287.409  6114.08  287.409   0.0000   0.0000  727.500   17.233  ?   ?  0.000000 17.23330 
1 1 1    7   23   10 o  514.556   12.588  3048.55  148.488  3048.55  148.488   0.0000   0.0000  514.556   12.588  ?   ?  0.000000 12.58808 
1 1 1    7   23   11 o  486.573   11.982  2725.80  133.650  2725.80  133.650   0.0000   0.0000  486.573   11.982  ?   ?  0.000000 11.98176 
1 1 1    7   23   12 o  177.891   9.1168  364.688   37.055  364.688   37.055   0.0000   0.0000  177.891   9.1168  ?   ?  0.000000 9.116818 
1 1 1    7   23   13 o  419.610   15.118  2037.72  145.184  2037.72  145.184   0.0000   0.0000  419.610   15.118  ?   ?  0.000000 15.11768 
1 1 1    7   23   14 o  266.582   8.1969  817.537   50.034  817.537   50.034   0.0000   0.0000  266.582   8.1969  ?   ?  0.000000 8.196939 
1 1 1    7   23   15 o  204.015   7.2302  478.765   33.761  478.765   33.761   0.0000   0.0000  204.015   7.2302  ?   ?  0.000000 7.230159 
1 1 1    7   23   16 o  208.612   7.1417  500.616   34.104  500.616   34.104   0.0000   0.0000  208.612   7.1417  ?   ?  0.000000 7.141736 
1 1 1    7   23   17 f  366.687   14.836  1561.18  124.455  1561.18  124.455   0.0000   0.0000  366.687   14.836  ?   ?  0.000000 14.83595 
1 1 1    7   23   18 o  204.762   11.239  485.374   52.555  485.374   52.555   0.0000   0.0000  204.762   11.239  ?   ?  0.000000 11.23926 
1 1 1    7   23   19 o   90.050   7.6803   93.946   15.704   93.946   15.704   0.0000   0.0000   90.050   7.6803  ?   ?  0.000000 7.680289 
1 1 1    7   24    0 o  671.053   22.657  5238.97  348.048  5238.97  348.048   0.0000   0.0000  671.053   22.657  ?   ?  0.000000 22.65722 
1 1 1    7   24    1 o  214.227   9.9338  528.540   48.652  528.540   48.652   0.0000   0.0000  214.227   9.9338  ?   ?  0.000000 9.933799 
1 1 1    7   24    2 o  227.409   7.3601  594.234   38.320  506.946   52.515  693.633   56.040  209.688   10.963  245.474   9.9793 -35.78627 14.82472 
1 1 1    7   24    3 o  339.646   9.2444  1326.25   71.912  1289.26  100.112  1365.68  103.362  334.367   13.086  344.143   13.126 -9.776031 18.53441 
1 1 1    7   24    4 o  286.556   8.3902  943.808   55.057  964.185   76.586  922.014   79.205  289.280   11.572  282.783   12.247 6.496185 16.84937 
1 1 1    7   24    5 o  264.849   8.0174  806.184   48.622  809.369   67.519  802.753   70.075  265.042   11.137  263.895   11.612 1.146698 16.08953 
1 1 1    7   24    6 o  458.856   16.640  2435.70  174.749   0.0000   0.0000  2435.70  174.749  ?   ?   458.856   16.640 0.000000 16.64018 
1 1 1    7   24    8 o  450.907   11.720  2342.18  121.044  2342.18  121.044   0.0000   0.0000  450.907   11.720  ?   ?  0.000000 11.71989 
1 1 1    7   24    9 o  216.498   7.5278  538.925   37.304  538.925   37.304   0.0000   0.0000  216.498   7.5278  ?   ?  0.000000 7.527780 
1 1 1    7   24   10 o  195.477   7.2314  439.406   32.350  439.406   32.350   0.0000   0.0000  195.477   7.2314  ?   ?  0.000000 7.231448 
1 1 1    7   24   11 o  268.690   8.2586  830.460   50.809  830.460   50.809   0.0000   0.0000  268.690   8.2586  ?   ?  0.000000 8.258567 
1 1 1    7   24   12 o  190.161   7.1047  415.930   30.917  415.930   30.917   0.0000   0.0000  190.161   7.1047  ?   ?  0.000000 7.104720 
1 1 1    7   24   13 o   74.257   7.9323   64.096   13.294   64.096   13.294   0.0000   0.0000   74.257   7.9323  ?   ?  0.000000 7.932318 
1 1 1    7   24   14 o  286.302   8.8232  943.923   57.840  943.923   57.840   0.0000   0.0000  286.302   8.8232  ?   ?  0.000000 8.823208 
1 1 1    7   24   15 o  121.187   6.3018  169.134   17.447  169.134   17.447   0.0000   0.0000  121.187   6.3018  ?   ?  0.000000 6.301821 
1 1 1    7   24   16 o  387.973   10.539  1737.14   93.643  1737.14   93.643   0.0000   0.0000  387.973   10.539  ?   ?  0.000000 10.53852 
1 1 1    7   24   17 o  198.423   7.1898  453.250   32.651  453.250   32.651   0.0000   0.0000  198.423   7.1898  ?   ?  0.000000 7.189836 
1 1 1    7   24   18 f  376.513   15.150  1651.00  130.499  1651.00  130.499   0.0000   0.0000  376.513   15.150  ?   ?  0.000000 15.15007 
1 1 1    7   24   19 o  400.829   10.751  1857.67   98.698  1857.67   98.698   0.0000   0.0000  400.829   10.751  ?   ?  0.000000 10.75083 
1 1 1    7   25    0 o  159.831   6.5338  293.738   23.890  267.098   32.464  325.205   35.282  152.133   9.3536  167.941   9.1994 -15.80751 13.11945 
1 1 1    7   25    1 o  347.637   13.185  1395.51  104.888  1395.51  104.888   0.0000   0.0000  347.637   13.185  ?   ?  0.000000 13.18521 
1 1 1    7   25    2 o  176.575   9.1930  359.377   37.084  359.377   37.084   0.0000   0.0000  176.575   9.1930  ?   ?  0.000000 9.193016 
1 1 1    7   25    3 o  226.741   7.4967  591.073   38.914  580.374   54.005  602.628   56.121  224.347   10.530  228.589   10.740 -4.242874 15.04056 
1 1 1    7   25    4 o  456.870   11.678  2405.46  122.214  2637.09  171.190  2164.70  174.530  477.361   15.665  431.877   17.666 45.48410 23.61050 
1 1 1    7   25    5 o  336.744   9.2506  1304.72   71.344  1306.44   99.333  1302.89  102.536  336.365   12.906  335.822   13.345 0.5425720 18.56514 
1 1 1    7   25    6 o  498.049   12.394  2859.28  141.512  2909.81  198.187  2806.73  202.127  500.816   17.288  491.619   17.965 9.196777 24.93242 
1 1 1    7   25    8 o  417.409   15.952  2020.17  152.363  2020.17  152.363   0.0000   0.0000  417.409   15.952  ?   ?  0.000000 15.95213 
1 1 1    7   25    9 o  171.741   7.0037  339.333   27.516  339.333   27.516   0.0000   0.0000  171.741   7.0037  ?   ?  0.000000 7.003709 
1 1 1    7   25   10 o  236.332   7.7178  642.561   41.757  642.561   41.757   0.0000   0.0000  236.332   7.7178  ?   ?  0.000000 7.717795 
1 1 1    7   25   11 o  435.976   11.133  2192.69  111.178  2192.69  111.178   0.0000   0.0000  435.976   11.133  ?   ?  0.000000 11.13303 
1 1 1    7   25   12 o  386.754   10.372  1724.86   91.879  1724.86   91.879   0.0000   0.0000  386.754   10.372  ?   ?  0.000000 10.37226 
1 1 1    7   25   13 o  254.183   8.0340  743.822   46.756  743.822   46.756   0.0000   0.0000  254.183   8.0340  ?   ?  0.000000 8.034047 
1 1 1    7   25   14 o   48.249   8.4741   27.571   9.0313   27.571   9.0313   0.0000   0.0000   48.249   8.4741  ?   ?  0.000000 8.474138 
1 1 1    7   25   15 o  433.648   11.610  2174.21  115.317  2174.21  115.317   0.0000   0.0000  433.648   11.610  ?   ?  0.000000 11.61045 
1 1 1    7   25   16 o  248.210   8.0124  709.756   45.532  709.756   45.532   0.0000   0.0000  248.210   8.0124  ?   ?  0.000000 8.012400 
1 1 1    7   25   17 o  136.102   6.3619  213.368   19.795  213.368   19.795   0.0000   0.0000  136.102   6.3619  ?   ?  0.000000 6.361903 
1 1 1    7   25   18 o  119.662   6.1705  165.026   16.870  165.026   16.870   0.0000   0.0000  119.662   6.1705  ?   ?  0.000000 6.170548 
1 1 1    7   25   20 o  158.295   8.5556  289.859   30.931  289.859   30.931   0.0000   0.0000  158.295   8.5556  ?   ?  0.000000 8.555593 
1 1 1    7   25   21 o  170.676   10.527  338.560   40.989  338.560   40.989   0.0000   0.0000  170.676   10.527  ?   ?  0.000000 10.52726 
1 1 1    7   26    0 o   30.881   9.2824   11.061   7.1009   7.1072   8.9530   17.766   11.659   28.220   10.442   39.176   11.920 -10.95613 15.84648 
1 1 1    7   26    1 o  377.376   9.9979  1640.63   86.417  1649.14  120.701  1631.68  123.781  377.452   13.973  375.329   14.413 2.123169 20.07449 
1 1 1    7   26    2 o  301.520   12.128  1050.39   83.660  1050.39   83.660   0.0000   0.0000  301.520   12.128  ?   ?  0.000000 12.12800 
1 1 1    7   26    3 o   51.334   12.215   31.616   14.166   31.616   14.166   0.0000   0.0000   51.334   12.215  ?   ?  0.000000 12.21537 
1 1 1    7   26    4 o  133.686   6.4933  205.712   19.840  202.698   27.460  209.002   28.698  132.432   9.1003  134.452   9.3693 -2.020370 13.06142 
1 1 1    7   26    5 o  175.751   6.7174  355.281   27.015  326.854   37.436  386.168   39.022  168.230   9.7489  182.958   9.3347 -14.72809 13.49728 
1 1 1    7   26    6 o  153.454   6.5860  270.944   23.115  300.763   31.967  238.268   33.463  161.479   8.6672  143.474   10.241 18.00462 13.41654 
1 1 1    7   26    7 o  173.356   9.3954  346.898   37.199  346.898   37.199   0.0000   0.0000  173.356   9.3954  ?   ?  0.000000 9.395387 
1 1 1    7   26    8 o  272.652   12.433  860.249   77.509  860.249   77.509   0.0000   0.0000  272.652   12.433  ?   ?  0.000000 12.43335 
1 1 1    7   26    9 o  280.053   12.627  908.040   80.860  908.040   80.860   0.0000   0.0000  280.053   12.627  ?   ?  0.000000 12.62732 
1 1 1    7   26   10 o   60.927   7.8160   43.380   10.666   43.380   10.666   0.0000   0.0000   60.927   7.8160  ?   ?  0.000000 7.815958 
1 1 1    7   26   11 o  140.773   6.6347  228.207   21.351  228.207   21.351   0.0000   0.0000  140.773   6.6347  ?   ?  0.000000 6.634718 
1 1 1    7   26   12 o  269.151   8.1794  834.362   50.410  834.362   50.410   0.0000   0.0000  269.151   8.1794  ?   ?  0.000000 8.179435 
1 1 1    7   26   13 f  199.291   7.0904  457.214   32.342  457.214   32.342   0.0000   0.0000  199.291   7.0904  ?   ?  0.000000 7.090395 
1 1 1    7   26   14 o  273.520   11.217  865.900   70.185  865.900   70.185   0.0000   0.0000  273.520   11.217  ?   ?  0.000000 11.21704 
1 1 1    7   26   15 o  178.288   9.0627  367.317   36.919  367.317   36.919   0.0000   0.0000  178.288   9.0627  ?   ?  0.000000 9.062669 
1 1 1    7   26   16 f  140.738   6.5400  228.239   21.043  228.239   21.043   0.0000   0.0000  140.738   6.5400  ?   ?  0.000000 6.540014 
1 1 1    7   26   17 o  249.804   10.581  722.898   60.456  722.898   60.456   0.0000   0.0000  249.804   10.581  ?   ?  0.000000 10.58101 
1 1 1    7   26   19 o  150.914   10.619  264.993   36.502  264.993   36.502   0.0000   0.0000  150.914   10.619  ?   ?  0.000000 10.61856 
1 1 1    7   26   20 o  101.979   6.1256  120.062   14.254  120.062   14.254   0.0000   0.0000  101.979   6.1256  ?   ?  0.000000 6.125554 
1 1 1    7   27    0 o  305.780   8.6410  1076.94   60.511  1010.10   84.235  1148.21   86.982  295.353   12.469  315.030   12.067 -19.67697 17.35162 
1 1 1    7   27    1 o  347.981   9.4977  1395.72   75.695  1438.48  105.784  1350.85  108.361  352.395   13.117  341.262   13.880 11.13257 19.09773 
1 1 1    7   27    2 o  171.647   6.7975  339.066   26.695  340.427   37.022  337.594   38.527  171.673   9.4434  170.893   9.8764 0.7795868 13.66458 
1 1 1    7   27    3 o   41.246   13.315   19.121   14.334   19.121   14.334   0.0000   0.0000   41.246   13.315  ?   ?  0.000000 13.31486 
1 1 1    7   27    4 o  281.723   11.619  917.846   74.879  917.846   74.879   0.0000   0.0000  281.723   11.619  ?   ?  0.000000 11.61910 
1 1 1    7   27    5 o  307.303   8.8073  1087.89   61.981  1149.75   86.191  1021.64   89.195  315.270   11.947  296.875   13.139 18.39532 17.75824 
1 1 1    7   27    6 f  357.422   9.7517  1473.12   79.828  1601.78  111.266  1336.65  114.595  371.839   13.073  339.127   14.776 32.71167 19.72893 
1 1 1    7   27    7 o  315.953   8.9467  1150.35   64.736  1205.66   89.954  1090.93   93.235  322.740   12.180  306.690   13.293 16.05075 18.02909 
1 1 1    7   27    8 o  179.925   9.4493  374.022   38.839  374.022   38.839   0.0000   0.0000  179.925   9.4493  ?   ?  0.000000 9.449311 
1 1 1    7   27    9 o  218.001   11.473  550.554   57.137  550.554   57.137   0.0000   0.0000  218.001   11.473  ?   ?  0.000000 11.47339 
1 1 1    7   27   10 o   75.477   10.771   67.066   18.109   67.066   18.109   0.0000   0.0000   75.477   10.771  ?   ?  0.000000 10.77114 
1 1 1    7   27   11 o  152.349   6.8938  267.400   24.014  267.400   24.014   0.0000   0.0000  152.349   6.8938  ?   ?  0.000000 6.893780 
1 1 1    7   27   12 o  177.822   7.0413  364.220   28.647  364.220   28.647   0.0000   0.0000  177.822   7.0413  ?   ?  0.000000 7.041331 
1 1 1    7   27   13 o  147.697   6.6683  251.337   22.520  251.337   22.520   0.0000   0.0000  147.697   6.6683  ?   ?  0.000000 6.668256 
1 1 1    7   27   14 o  137.471   6.4377  217.768   20.232  217.768   20.232   0.0000   0.0000  137.471   6.4377  ?   ?  0.000000 6.437679 
1 1 1    7   27   15 o   20.232   7.4781   3.6636   4.5897   3.6636   4.5897   0.0000   0.0000   20.232   7.4781  ?   ?  0.000000 7.478147 
1 1 1    7   27   16 o  309.487   12.111  1113.33   85.761  1113.33   85.761   0.0000   0.0000  309.487   12.111  ?   ?  0.000000 12.11114 
1 1 1    7   27   18 o  102.212   6.1765  120.625   14.405  120.625   14.405   0.0000   0.0000  102.212   6.1765  ?   ?  0.000000 6.176519 
1 1 1    7   27   19 o   75.594   6.1145   66.174   10.506   66.174   10.506   0.0000   0.0000   75.594   6.1145  ?   ?  0.000000 6.114495 
1 1 1    7   27   20 o   93.693   10.322  102.952   21.803  102.952   21.803   0.0000   0.0000   93.693   10.322  ?   ?  0.000000 10.32205 
1 1 1    7   27   21 o  133.459   10.276  207.738   31.198  207.738   31.198   0.0000   0.0000  133.459   10.276  ?   ?  0.000000 10.27631 
1 1 1    7   28    0 o  326.527   13.078  1237.75   97.700   0.0000   0.0000  1237.75   97.700  ?   ?   326.527   13.078 0.000000 13.07839 
1 1 1    7   28    1 o  106.787   6.5935  131.572   16.062  137.359   22.587  125.651   22.846  108.798   9.1405  103.940   9.7000 4.857750 13.32811 
1 1 1    7   28    2 o  108.022   6.7498  134.660   16.631  148.928   23.818  121.084   23.233  113.304   9.2503  101.961   10.071 11.34292 13.67458 
1 1 1    7   28    3 o  231.796   7.5212  618.739   39.913  598.339   55.319  640.890   57.645  227.406   10.641  235.355   10.712 -7.949203 15.09900 
1 1 1    7   28    4 o  306.810   12.222  1091.05   85.792  1091.05   85.792   0.0000   0.0000  306.810   12.222  ?   ?  0.000000 12.22212 
1 1 1    7   28    5 f  528.159   18.529  3272.68  224.001  3272.68  224.001   0.0000   0.0000  528.159   18.529  ?   ?  0.000000 18.52933 
1 1 1    7   28    6 o  114.267   6.4355  150.543   16.790  154.095   22.958  146.458   24.617  115.330   8.7488  112.286   9.6571 3.043854 13.03076 
1 1 1    7   28    7 o  136.502   6.4210  214.632   20.037  233.779   27.683  193.565   29.038  142.215   8.5303  129.160   9.8821 13.05585 13.05459 
1 1 1    7   28    8 o  166.211   9.2575  319.485   35.135  319.485   35.135   0.0000   0.0000  166.211   9.2575  ?   ?  0.000000 9.257543 
1 1 1    7   28    9 o  128.988   6.6560  191.808   19.615  191.808   19.615   0.0000   0.0000  128.988   6.6560  ?   ?  0.000000 6.656003 
1 1 1    7   28   10 o  116.120   10.512  157.033   27.679  157.033   27.679   0.0000   0.0000  116.120   10.512  ?   ?  0.000000 10.51182 
1 1 1    7   28   11 f  175.446   7.1728  354.786   28.788  354.786   28.788   0.0000   0.0000  175.446   7.1728  ?   ?  0.000000 7.172770 
1 1 1    7   28   12 o  151.553   6.9692  264.843   24.148  264.843   24.148   0.0000   0.0000  151.553   6.9692  ?   ?  0.000000 6.969212 
1 1 1    7   28   13 o  132.587   6.5094  202.703   19.725  202.703   19.725   0.0000   0.0000  132.587   6.5094  ?   ?  0.000000 6.509354 
1 1 1    7   28   14 o   53.729   6.5875   33.708   7.9442   33.708   7.9442   0.0000   0.0000   53.729   6.5875  ?   ?  0.000000 6.587457 
1 1 1    7   28   15 o  131.230   6.4304  198.632   19.286  198.632   19.286   0.0000   0.0000  131.230   6.4304  ?   ?  0.000000 6.430389 
1 1 1    7   28   17 o   95.220   6.1669  104.767   13.389  104.767   13.389   0.0000   0.0000   95.220   6.1669  ?   ?  0.000000 6.166866 
1 1 1    7   28   18 o  227.386   7.6184  597.032   39.656  597.032   39.656   0.0000   0.0000  227.386   7.6184  ?   ?  0.000000 7.618375 
1 1 1    7   28   19 o  114.628   6.3804  151.759   16.700  151.759   16.700   0.0000   0.0000  114.628   6.3804  ?   ?  0.000000 6.380354 
1 1 1    7   28   20 o  147.529   10.758  254.152   36.133  254.152   36.133   0.0000   0.0000  147.529   10.758  ?   ?  0.000000 10.75787 
1 1 1    7   28   21 o  201.078   7.2676  467.107   33.446  467.107   33.446   0.0000   0.0000  201.078   7.2676  ?   ?  0.000000 7.267591 
1 1 1    7   29    0 o  198.987   7.1067  456.197   32.366  452.283   45.125  460.344   46.449  197.636   9.9923  199.352   10.198 -1.716171 14.27719 
1 1 1    7   29    1 o   33.891   10.080   13.433   8.4080   14.844   12.909   12.394   11.081   37.199   12.658   34.200   11.725 2.998592 17.25393 
1 1 1    7   29    2 o   87.239   6.7376   88.051   13.370   83.679   18.924   92.408   18.893   84.557   9.9530   89.007   9.4011 -4.450218 13.69094 
1 1 1    7   29    3 o  175.975   6.9403  356.789   27.943  380.164   38.783  331.556   40.296  181.282   9.3640  169.067   10.448 12.21469 14.03007 
1 1 1    7   29    4 o   16.439   7.4352  -3.3697   5.9966 -12.1193   9.8287   1.8184   7.5684   18.309   8.6881   22.379   9.1952 -4.070454 12.65047 
1 1 1    7   29    5 o  195.498   9.8328  442.389   43.926  442.389   43.926   0.0000   0.0000  195.498   9.8328  ?   ?  0.000000 9.832824 
1 1 1    7   29    6 o  128.135   8.8786  190.223   25.919  190.223   25.919   0.0000   0.0000  128.135   8.8786  ?   ?  0.000000 8.878570 
1 1 1    7   29    7 o  323.132   9.1528  1205.62   67.732  1323.55   94.102  1078.85   97.567  337.641   12.177  304.147   14.031 33.49435 18.57855 
1 1 1    7   29    8 o  168.036   9.2884  326.881   35.641  326.881   35.641   0.0000   0.0000  168.036   9.2884  ?   ?  0.000000 9.288379 
1 1 1    7   29    9 o   70.780   7.0800   58.233   11.334   58.233   11.334   0.0000   0.0000   70.780   7.0800  ?   ?  0.000000 7.079989 
1 1 1    7   29   10 o   53.847   8.5963   34.265   10.255   34.265   10.255   0.0000   0.0000   53.847   8.5963  ?   ?  0.000000 8.596296 
1 1 1    7   29   11 f  104.842   10.708  128.576   25.374  128.576   25.374   0.0000   0.0000  104.842   10.708  ?   ?  0.000000 10.70755 
1 1 1    7   29   12 o  107.990   6.6705  134.734   16.433  134.734   16.433   0.0000   0.0000  107.990   6.6705  ?   ?  0.000000 6.670520 
1 1 1    7   29   13 o  243.026   7.8534  681.797   43.696  681.797   43.696   0.0000   0.0000  243.026   7.8534  ?   ?  0.000000 7.853412 
1 1 1    7   29   14 f  248.300   8.1163  712.192   46.137  712.192   46.137   0.0000   0.0000  248.300   8.1163  ?   ?  0.000000 8.116308 
1 1 1    7   29   16 o  191.320   7.2192  422.572   31.606  422.572   31.606   0.0000   0.0000  191.320   7.2192  ?   ?  0.000000 7.219211 
1 1 1    7   29   17 o  158.312   8.6280  290.569   31.195  290.569   31.195   0.0000   0.0000  158.312   8.6280  ?   ?  0.000000 8.628009 
1 1 1    7   29   18 o  137.865   6.5600  219.462   20.673  219.462   20.673   0.0000   0.0000  137.865   6.5600  ?   ?  0.000000 6.560006 
1 1 1    7   29   19 o  147.970   6.6893  252.887   22.632  252.887   22.632   0.0000   0.0000  147.970   6.6893  ?   ?  0.000000 6.689307 
1 1 1    7   29   20 o  134.062   6.6063  207.702   20.241  207.702   20.241   0.0000   0.0000  134.062   6.6063  ?   ?  0.000000 6.606301 
1 1 1    7   29   21 o  100.244   6.7349  116.446   15.387  116.446   15.387   0.0000   0.0000  100.244   6.7349  ?   ?  0.000000 6.734899 
1 1 1    7   30    0 o  343.687   13.610  1378.96  107.021   0.0000   0.0000  1378.96  107.021  ?   ?   343.687   13.610 0.000000 13.61022 
1 1 1    7   30    1 o  154.050   6.6955  273.628   23.589  286.096   32.850  260.356   33.893  157.131   9.1593  149.725   9.9307 7.405289 13.50973 
1 1 1    7   30    2 o  170.571   6.8286  335.416   26.648  330.178   36.787  341.200   38.654  168.769   9.5472  171.505   9.8731 -2.736420 13.73416 
1 1 1    7   30    3 f  198.317   7.1378  453.446   32.398  489.633   44.870  414.031   46.828  205.626   9.5448  188.755   10.868 16.87079 14.46427 
1 1 1    7   30    4 o  162.073   6.7221  302.828   24.921  300.235   34.214  305.759   36.373  160.952   9.3125  162.331   9.8202 -1.379608 13.53357 
1 1 1    7   30    5 o   45.476   9.5983   24.793   9.6915   39.064   14.140   12.149   13.309   57.092   11.204   35.365   12.787 21.72688 17.00130 
1 1 1    7   30    6 o  198.507   9.8822  456.859   44.829  456.859   44.829   0.0000   0.0000  198.507   9.8822  ?   ?  0.000000 9.882210 
1 1 1    7   30    7 o   93.118   8.9215  101.031   18.812  101.031   18.812   0.0000   0.0000   93.118   8.9215  ?   ?  0.000000 8.921550 
1 1 1    7   30    8 o  165.107   9.2504  316.006   34.873  316.006   34.873   0.0000   0.0000  165.107   9.2504  ?   ?  0.000000 9.250396 
1 1 1    7   30    9 o   46.305   11.672   25.867   12.384   25.867   12.384   0.0000   0.0000   46.305   11.672  ?   ?  0.000000 11.67169 
1 1 1    7   30   10 o  112.201   6.8181  145.512   17.454  145.512   17.454   0.0000   0.0000  112.201   6.8181  ?   ?  0.000000 6.818070 
1 1 1    7   30   11 o  216.008   7.7388  538.876   38.259  538.876   38.259   0.0000   0.0000  216.008   7.7388  ?   ?  0.000000 7.738754 
1 1 1    7   30   12 o   53.449   13.098   34.658   15.921   34.658   15.921   0.0000   0.0000   53.449   13.098  ?   ?  0.000000 13.09795 
1 1 1    7   30   13 o   98.353   6.5964  111.912   14.787  111.912   14.787   0.0000   0.0000   98.353   6.5964  ?   ?  0.000000 6.596367 
1 1 1    7   30   15 o  243.241   8.0170  684.103   44.643  684.103   44.643   0.0000   0.0000  243.241   8.0170  ?   ?  0.000000 8.016980 
1 1 1    7   30   16 o   17.192   6.8497   1.7189   4.0560   1.7189   4.0560   0.0000   0.0000   17.192   6.8497  ?   ?  0.000000 6.849716 
1 1 1    7   30   17 o  180.867   9.0645  379.834   37.464  379.834   37.464   0.0000   0.0000  180.867   9.0645  ?   ?  0.000000 9.064471 
1 1 1    7   30   18 o  221.907   9.9598  573.086   50.537  573.086   50.537   0.0000   0.0000  221.907   9.9598  ?   ?  0.000000 9.959776 
1 1 1    7   30   19 o  171.765   6.9669  341.075   27.376  341.075   27.376   0.0000   0.0000  171.765   6.9669  ?   ?  0.000000 6.966855 
1 1 1    7   30   20 o   33.668   9.5058   13.525   7.6565   13.525   7.6565   0.0000   0.0000   33.668   9.5058  ?   ?  0.000000 9.505789 
1 1 1    7   30   21 o  137.519   11.093  222.427   34.676  222.427   34.676   0.0000   0.0000  137.519   11.093  ?   ?  0.000000 11.09349 
1 1 1    7   30   22 o   97.133   8.5558  110.381   18.857  110.381   18.857   0.0000   0.0000   97.133   8.5558  ?   ?  0.000000 8.555836 
1 1 1    7   31    0 o   21.326   9.4096  -2.6745   8.9935   0.0000   0.0000  -2.6745   8.9935  ?   ?    21.326   9.4096 0.000000 9.409603 
1 1 1    7   31    1 o  101.907   9.7816  121.335   22.571   0.0000   0.0000  121.335   22.571  ?   ?   101.907   9.7816 0.000000 9.781570 
1 1 1    7   31    2 o  148.012   6.7457  252.853   22.829  273.629   32.066  231.500   32.508  153.553   9.1508  140.990   10.125 12.56224 13.64752 
1 1 1    7   31    3 o  204.663   7.2808  483.439   34.105  522.920   47.301  440.689   49.221  212.298   9.7450  194.501   11.085 17.79684 14.75940 
1 1 1    7   31    4 o  162.513   6.8362  304.768   25.412  352.455   35.353  253.792   36.552  174.402   8.8717  147.481   10.888 26.92003 14.04474 
1 1 1    7   31    5 o  147.841   6.5771  252.191   22.235  256.693   30.591  247.150   32.375  148.731   9.0144  145.779   9.7434 2.951904 13.27384 
1 1 1    7   31    6 o  172.308   6.7908  342.557   26.771  332.911   36.613  353.641   39.245  169.336   9.4693  174.454   9.8532 -5.117722 13.66572 
1 1 1    7   31    7 o  120.818   6.5216  168.588   17.996  168.634   24.765  168.537   26.195  120.419   9.0371  120.278   9.5794 0.1410446 13.16949 
1 1 1    7   31    8 o   98.550   8.9925  113.242   20.092  113.242   20.092   0.0000   0.0000   98.550   8.9925  ?   ?  0.000000 8.992547 
1 1 1    7   31    9 o  140.089   8.7757  227.800   28.041  227.800   28.041   0.0000   0.0000  140.089   8.7757  ?   ?  0.000000 8.775655 
1 1 1    7   31   10 o   66.619   7.2247   51.771   10.857   51.771   10.857   0.0000   0.0000   66.619   7.2247  ?   ?  0.000000 7.224708 
1 1 1    7   31   11 o  250.882   8.3519  728.272   47.967  728.272   47.967   0.0000   0.0000  250.882   8.3519  ?   ?  0.000000 8.351892 
1 1 1    7   31   12 o   99.475   6.6277  114.532   15.028  114.532   15.028   0.0000   0.0000   99.475   6.6277  ?   ?  0.000000 6.627690 
1 1 1    7   31   14 o  232.902   8.0515  627.661   42.923  627.661   42.923   0.0000   0.0000  232.902   8.0515  ?   ?  0.000000 8.051488 
1 1 1    7   31   15 o   48.506   7.0615   27.705   7.6219   27.705   7.6219   0.0000   0.0000   48.506   7.0615  ?   ?  0.000000 7.061535 
1 1 1    7   31   16 o  136.830   6.4962  216.339   20.319  216.339   20.319   0.0000   0.0000  136.830   6.4962  ?   ?  0.000000 6.496202 
1 1 1    7   31   17 o  118.902   6.6284  163.593   17.996  163.593   17.996   0.0000   0.0000  118.902   6.6284  ?   ?  0.000000 6.628352 
1 1 1    7   31   18 f   94.963   7.8644  105.059   16.967  105.059   16.967   0.0000   0.0000   94.963   7.8644  ?   ?  0.000000 7.864375 
1 1 1    7   31   20 o  227.436   7.8791  600.064   41.018  600.064   41.018   0.0000   0.0000  227.436   7.8791  ?   ?  0.000000 7.879055 
1 1 1    7   31   21 o  105.695   11.346  132.663   27.063  132.663   27.063   0.0000   0.0000  105.695   11.346  ?   ?  0.000000 11.34640 
1 1 1    7   31   22 o  106.188   8.6953  132.202   20.982  132.202   20.982   0.0000   0.0000  106.188   8.6953  ?   ?  0.000000 8.695302 
1 1 1    7   32    0 o   51.779   8.9926   31.918   10.287   48.390   15.326   18.413   13.878   63.637   10.898   40.266   13.109 23.37071 17.04744 
1 1 1    7   32    1 o  148.878   6.7266  256.026   22.898  269.112   31.662  241.677   33.155  152.161   9.1188  143.934   10.113 8.227081 13.61671 
1 1 1    7   32    2 o  118.155   9.4769  162.829   25.455   0.0000   0.0000  162.829   25.455  ?   ?   118.155   9.4769 0.000000 9.476924 
1 1 1    7   32    3 o  288.895   8.5762  966.284   56.735  1060.92   79.018  865.589   81.510  301.557   11.451  271.586   13.131 29.97125 17.42268 
1 1 1    7   32    4 o   77.229   7.1106   69.367   12.448   73.575   17.248   64.794   17.982   79.080   9.7185   73.871   10.949 5.208511 14.64021 
1 1 1    7   32    5 o  205.912   7.1656  489.710   33.773  450.642   46.364  533.874   49.295  196.710   10.318  214.229   10.066 -17.51955 14.41426 
1 1 1    7   32    6 o  144.812   6.5736  242.170   21.766  220.553   29.768  267.004   31.906  137.618   9.4938  151.540   9.2281 -13.92265 13.23974 
1 1 1    7   32    7 f  234.058   7.5045  633.068   40.214  571.087   55.033  704.085   58.908  221.296   10.881  245.921   10.473 -24.62447 15.10265 
1 1 1    7   32    8 o  276.075   8.3317  882.210   52.670  962.996   72.647  792.690   76.474  287.400   11.047  259.918   12.875 27.48245 16.96429 
1 1 1    7   32    9 o  140.723   8.8040  230.153   28.260  230.153   28.260   0.0000   0.0000  140.723   8.8040  ?   ?  0.000000 8.804024 
1 1 1    7   32   10 o  170.837   7.2281  337.431   28.244  337.431   28.244   0.0000   0.0000  170.837   7.2281  ?   ?  0.000000 7.228059 
1 1 1    7   32   11 o  197.721   7.3265  451.935   33.151  451.935   33.151   0.0000   0.0000  197.721   7.3265  ?   ?  0.000000 7.326525 
1 1 1    7   32   13 o   96.809   11.641  110.961   25.316  110.961   25.316   0.0000   0.0000   96.809   11.641  ?   ?  0.000000 11.64068 
1 1 1    7   32   14 o  146.426   11.440  251.903   38.096  251.903   38.096   0.0000   0.0000  146.426   11.440  ?   ?  0.000000 11.43990 
1 1 1    7   32   15 f  191.482   7.3408  424.351   32.164  424.351   32.164   0.0000   0.0000  191.482   7.3408  ?   ?  0.000000 7.340781 
1 1 1    7   32   16 o  101.466   6.4971  119.292   15.033  119.292   15.033   0.0000   0.0000  101.466   6.4971  ?   ?  0.000000 6.497057 
1 1 1    7   32   17 f   38.266   7.6358   17.536   6.4634   17.536   6.4634   0.0000   0.0000   38.266   7.6358  ?   ?  0.000000 7.635822 
1 1 1    7   32   18 o   73.740   7.3667   63.535   12.287   63.535   12.287   0.0000   0.0000   73.740   7.3667  ?   ?  0.000000 7.366737 
1 1 1    7   32   19 o  209.515   9.8772  513.851   47.307  513.851   47.307   0.0000   0.0000  209.515   9.8772  ?   ?  0.000000 9.877212 
1 1 1    7   32   20 o   46.535   9.0981   26.093   9.3579   26.093   9.3579   0.0000   0.0000   46.535   9.0981  ?   ?  0.000000 9.098125 
1 1 1    7   32   21 o   48.893   8.8254   28.721   9.5280   28.721   9.5280   0.0000   0.0000   48.893   8.8254  ?   ?  0.000000 8.825412 
1 1 1    7   33    0 o  102.081   6.8342  120.790   15.901  114.287   22.167  127.683   22.822   98.662   9.9359  104.405   9.6443 -5.742737 13.84681 
1 1 1    7   33    1 o  215.046   7.3721  534.875   36.289  549.090   50.380  519.547   52.316  217.020   10.155  210.833   10.861 6.187561 14.86863 
1 1 1    7   33    2 o  125.700   6.7069  182.791   19.257  183.286   27.270  182.298   27.196  125.278   9.5679  124.938   9.5680 0.3399582 13.53110 
1 1 1    7   33    3 o  198.963   10.435  462.037   47.428   0.0000   0.0000  462.037   47.428  ?   ?   198.963   10.435 0.000000 10.43485 
1 1 1    7   33    4 o  137.353   6.5266  218.043   20.492  217.503   27.755  218.690   30.382  136.699   8.9053  136.868   9.7468 -0.1691895 13.20249 
1 1 1    7   33    5 f  201.696   7.0911  470.212   32.737  443.506   44.852  500.661   47.891  195.051   10.065  207.253   10.110 -12.20193 14.26598 
1 1 1    7   33    6 f  391.625   10.392  1786.28   93.210  1788.91  129.707  1783.48  134.038  388.951   14.573  387.921   15.101 1.029785 20.98606 
1 1 1    7   33    7 f  186.417   6.9819  401.661   29.785  428.710   40.729  370.568   43.667  191.998   9.2811  178.027   10.750 13.97090 14.20201 
1 1 1    7   33    8 o  133.948   6.4405  207.356   19.719  184.745   26.653  234.699   29.309  125.842   9.3046  141.979   9.0521 -16.13748 12.98141 
1 1 1    7   33    9 o  248.958   10.774  723.732   61.347  723.732   61.347   0.0000   0.0000  248.958   10.774  ?   ?  0.000000 10.77444 
1 1 1    7   33   10 o   18.775   8.6548  -6.6890   8.6419  -6.6890   8.6419   0.0000   0.0000   18.775   8.6548  ?   ?  0.000000 8.654782 
1 1 1    7   33   12 o  185.974   7.3928  400.474   31.455  400.474   31.455   0.0000   0.0000  185.974   7.3928  ?   ?  0.000000 7.392834 
1 1 1    7   33   13 o  166.547   7.1053  321.138   27.066  321.138   27.066   0.0000   0.0000  166.547   7.1053  ?   ?  0.000000 7.105260 
1 1 1    7   33   14 o  185.163   11.969  404.217   50.534  404.217   50.534   0.0000   0.0000  185.163   11.969  ?   ?  0.000000 11.96916 
1 1 1    7   33   16 o  222.184   7.9030  573.090   40.190  573.090   40.190   0.0000   0.0000  222.184   7.9030  ?   ?  0.000000 7.903029 
1 1 1    7   33   17 o  111.831   7.0142  145.320   17.891  145.320   17.891   0.0000   0.0000  111.831   7.0142  ?   ?  0.000000 7.014170 
1 1 1    7   33   18 o  214.595   7.8629  535.672   38.616  535.672   38.616   0.0000   0.0000  214.595   7.8629  ?   ?  0.000000 7.862895 
1 1 1    7   33   19 o   39.920   11.343   19.331   10.867   19.331   10.867   0.0000   0.0000   39.920   11.343  ?   ?  0.000000 11.34272 
1 1 1    7   33   20 o  108.805   7.1640  138.129   17.770  138.129   17.770   0.0000   0.0000  108.805   7.1640  ?   ?  0.000000 7.164007 
1 1 1    7   33   21 o   96.174   7.0824  108.178   15.505  108.178   15.505   0.0000   0.0000   96.174   7.0824  ?   ?  0.000000 7.082415 
1 1 1    7   33   22 o  162.307   11.697  317.514   43.232  317.514   43.232   0.0000   0.0000  162.307   11.697  ?   ?  0.000000 11.69745 
1 1 1    7   33   23 o   46.644   11.795   27.250   12.617   27.250   12.617   0.0000   0.0000   46.644   11.795  ?   ?  0.000000 11.79455 
1 1 1    7   34    0 o  134.053   6.5903  207.949   20.190  204.594   28.029  211.567   29.109  132.346   9.2975  134.538   9.4991 -2.192322 13.29196 
1 1 1    7   34    1 o  187.781   7.0807  408.052   30.426  448.050   42.140  364.492   43.976  196.083   9.4021  176.290   10.935 19.79268 14.42159 
1 1 1    7   34    2 o  160.171   6.7270  296.722   24.645  289.116   33.626  305.550   36.226  157.441   9.3590  161.730   9.8170 -4.289246 13.56335 
1 1 1    7   34    3 o  238.779   7.6882  660.389   42.030  658.343   58.107  662.635   60.867  237.253   10.711  237.807   11.196 -0.5546112 15.49479 
1 1 1    7   34    4 o  306.072   12.886  1104.17   90.213   0.0000   0.0000  1104.17   90.213  ?   ?   306.072   12.886 0.000000 12.88600 
1 1 1    7   34    5 o   35.775   11.848   14.342   11.316   0.0000   0.0000   14.342   11.316  ?   ?    35.775   11.848 0.000000 11.84813 
1 1 1    7   34    6 o  241.450   7.7215  675.372   42.684  679.751   58.740  670.472   62.132  241.086   10.655  239.104   11.368 1.982697 15.58035 
1 1 1    7   34    7 o  197.271   7.0478  450.250   31.821  427.663   43.220  476.989   47.025  191.392   9.8840  202.043   10.186 -10.65065 14.19295 
1 1 1    7   34    8 o  179.218   9.4159  374.553   38.549  374.553   38.549   0.0000   0.0000  179.218   9.4159  ?   ?  0.000000 9.415896 
1 1 1    7   34    9 o   21.782   9.4583  -1.2675   8.7713  -1.2675   8.7713   0.0000   0.0000   21.782   9.4583  ?   ?  0.000000 9.458316 
1 1 1    7   34   11 o   37.737   11.652   16.734   11.090   16.734   11.090   0.0000   0.0000   37.737   11.652  ?   ?  0.000000 11.65212 
1 1 1    7   34   12 o  160.352   7.1933  298.119   26.375  298.119   26.375   0.0000   0.0000  160.352   7.1933  ?   ?  0.000000 7.193291 
1 1 1    7   34   13 o  104.436   7.0156  126.733   16.699  126.733   16.699   0.0000   0.0000  104.436   7.0156  ?   ?  0.000000 7.015631 
1 1 1    7   34   14 o  150.777   7.0619  263.703   24.342  263.703   24.342   0.0000   0.0000  150.777   7.0619  ?   ?  0.000000 7.061908 
1 1 1    7   34   15 o  120.220   11.594  171.842   31.558  171.842   31.558   0.0000   0.0000  120.220   11.594  ?   ?  0.000000 11.59421 
1 1 1    7   34   16 o   74.528   8.1835   65.377   13.752   65.377   13.752   0.0000   0.0000   74.528   8.1835  ?   ?  0.000000 8.183516 
1 1 1    7   34   17 o   47.673   9.5926   27.543   10.120   27.543   10.120   0.0000   0.0000   47.673   9.5926  ?   ?  0.000000 9.592570 
1 1 1    7   34   18 o   15.276   7.1970  -7.0783   6.5206  -7.0783   6.5206   0.0000   0.0000   15.276   7.1970  ?   ?  0.000000 7.196964 
1 1 1    7   34   19 f   53.791   9.6473   35.051   11.459   35.051   11.459   0.0000   0.0000   53.791   9.6473  ?   ?  0.000000 9.647288 
1 1 1    7   34   20 o   62.544   10.575   47.668   14.623   47.668   14.623   0.0000   0.0000   62.544   10.575  ?   ?  0.000000 10.57520 
1 1 1    7   34   21 o  127.990   7.2260  192.094   21.116  192.094   21.116   0.0000   0.0000  127.990   7.2260  ?   ?  0.000000 7.226028 
1 1 1    7   34   22 o   45.746   8.3554   25.397   8.4395   25.397   8.4395   0.0000   0.0000   45.746   8.3554  ?   ?  0.000000 8.355419 
1 1 1    7   34   23 o   41.089   12.231   21.133   12.375   21.133   12.375   0.0000   0.0000   41.089   12.231  ?   ?  0.000000 12.23149 
1 1 1    7   35    0 o   63.546   10.905   48.582   15.315   48.582   15.315   0.0000   0.0000   63.546   10.905  ?   ?  0.000000 10.90544 
1 1 1    7   35    1 o   91.989   9.8528   99.835   20.454   99.835   20.454   0.0000   0.0000   91.989   9.8528  ?   ?  0.000000 9.852810 
1 1 1    7   35    2 o  148.188   6.6217  254.274   22.438  254.272   30.724  254.275   32.847  147.521   9.1298  147.316   9.7815 0.2045288 13.38027 
1 1 1    7   35    3 o   82.891   6.9297   80.002   13.048   77.773   17.523   82.774   19.546   81.139   9.6070   83.525   10.435 -2.386818 14.18397 
1 1 1    7   35    4 o  290.364   8.5278  980.371   56.703  974.523   78.310  986.815   82.213  287.562   11.905  289.012   12.438 -1.449921 17.21699 
1 1 1    7   35    5 o  133.806   9.6912  209.875   29.526   0.0000   0.0000  209.875   29.526  ?   ?   133.806   9.6912 0.000000 9.691224 
1 1 1    7   35    6 o   75.852   10.221   68.383   17.321   0.0000   0.0000   68.383   17.321  ?   ?    75.852   10.221 0.000000 10.22097 
1 1 1    7   35    7 o  114.841   8.8690  154.328   23.169  154.328   23.169   0.0000   0.0000  114.841   8.8690  ?   ?  0.000000 8.869041 
1 1 1    7   35    8 o   85.536   6.7444   85.119   13.118   94.162   17.689   74.070   19.553   89.566   8.7258   78.714   11.148 10.85219 14.15652 
1 1 1    7   35   10 o   45.458   10.428   25.136   10.636   25.136   10.636   0.0000   0.0000   45.458   10.428  ?   ?  0.000000 10.42835 
1 1 1    7   35   11 o   50.274   10.675   30.721   11.923   30.721   11.923   0.0000   0.0000   50.274   10.675  ?   ?  0.000000 10.67526 
1 1 1    7   35   12 o   53.252   10.683   34.428   12.587   34.428   12.587   0.0000   0.0000   53.252   10.683  ?   ?  0.000000 10.68297 
1 1 1    7   35   13 o   40.702   9.5148   20.143   8.7180   20.143   8.7180   0.0000   0.0000   40.702   9.5148  ?   ?  0.000000 9.514753 
1 1 1    7   35   14 o  143.020   7.1690  237.987   23.430  237.987   23.430   0.0000   0.0000  143.020   7.1690  ?   ?  0.000000 7.168970 
1 1 1    7   35   15 o   35.040   11.101   14.384   9.9990   14.384   9.9990   0.0000   0.0000   35.040   11.101  ?   ?  0.000000 11.10096 
1 1 1    7   35   16 o   27.005   12.557 -15.1016   18.789 -15.1016   18.789   0.0000   0.0000   27.005   12.557  ?   ?  0.000000 12.55709 
1 1 1    7   35   17 o   49.832   9.6224   30.210   10.594   30.210   10.594   0.0000   0.0000   49.832   9.6224  ?   ?  0.000000 9.622414 
1 1 1    7   35   18 o   94.623   7.0838  104.978   15.255  104.978   15.255   0.0000   0.0000   94.623   7.0838  ?   ?  0.000000 7.083766 
1 1 1    7   35   19 o   74.238   7.9866   65.424   13.379   65.424   13.379   0.0000   0.0000   74.238   7.9866  ?   ?  0.000000 7.986598 
1 1 1    7   35   20 o   77.644   9.6682   72.814   16.837   72.814   16.837   0.0000   0.0000   77.644   9.6682  ?   ?  0.000000 9.668231 
1 1 1    7   35   21 o   50.865   8.6599   31.452   9.7364   31.452   9.7364   0.0000   0.0000   50.865   8.6599  ?   ?  0.000000 8.659879 
1 1 1    7   35   22 o   40.501   9.1147   20.321   8.2576   20.321   8.2576   0.0000   0.0000   40.501   9.1147  ?   ?  0.000000 9.114672 
1 1 1    7   35   23 o   45.519   13.107   26.813   14.416   26.813   14.416   0.0000   0.0000   45.519   13.107  ?   ?  0.000000 13.10672 
1 1 1    7   36    0 o  133.903   6.6203  208.053   20.259  214.201   27.868  201.163   29.504  135.167   9.0456  130.673   9.9232 4.494080 13.42735 
1 1 1    7   36    1 o  150.713   9.4163  266.497   32.371  266.497   32.371   0.0000   0.0000  150.713   9.4163  ?   ?  0.000000 9.416330 
1 1 1    7   36    2 o   25.648   10.643   2.1902   10.274   2.1902   10.274   0.0000   0.0000   25.648   10.643  ?   ?  0.000000 10.64277 
1 1 1    7   36    3 o  100.735   6.5824  117.910   15.118  133.877   20.632   99.401   22.214  106.908   8.4883   91.369   10.815 15.53902 13.74816 
1 1 1    7   36    4 o   34.900   9.8466   14.648   8.2185   23.975   11.337   4.3180   11.931   44.287   11.170   28.663   11.633 15.62388 16.12727 
1 1 1    7   36    5 o  113.534   9.0917  151.334   23.466  151.334   23.466   0.0000   0.0000  113.534   9.0917  ?   ?  0.000000 9.091721 
1 1 1    7   36    6 f   71.534   11.070   61.520   17.568   0.0000   0.0000   61.520   17.568  ?   ?    71.534   11.070 0.000000 11.07002 
1 1 1    7   36    7 o  135.885   9.9186  217.368   30.685   0.0000   0.0000  217.368   30.685  ?   ?   135.885   9.9186 0.000000 9.918594 
1 1 1    7   36    8 o  234.223   11.375  648.838   60.892   0.0000   0.0000  648.838   60.892  ?   ?   234.223   11.375 0.000000 11.37454 
1 1 1    7   36    9 o  176.064   9.3851  363.749   37.743  363.749   37.743   0.0000   0.0000  176.064   9.3851  ?   ?  0.000000 9.385102 
1 1 1    7   36   10 o   70.356   8.2528   58.445   13.058   58.445   13.058   0.0000   0.0000   70.356   8.2528  ?   ?  0.000000 8.252805 
1 1 1    7   36   11 o   50.748   9.5082   31.125   10.655   31.125   10.655   0.0000   0.0000   50.748   9.5082  ?   ?  0.000000 9.508228 
1 1 1    7   36   12 o   44.931   10.721   24.781   10.888   24.781   10.888   0.0000   0.0000   44.931   10.721  ?   ?  0.000000 10.72054 
1 1 1    7   36   13 o   33.820   10.390   13.580   8.8308   13.580   8.8308   0.0000   0.0000   33.820   10.390  ?   ?  0.000000 10.38981 
1 1 1    7   36   14 o   87.810   7.6585   90.642   15.262   90.642   15.262   0.0000   0.0000   87.810   7.6585  ?   ?  0.000000 7.658492 
1 1 1    7   36   15 o   27.671   10.426   6.9198   9.0067   6.9198   9.0067   0.0000   0.0000   27.671   10.426  ?   ?  0.000000 10.42591 
1 1 1    7   36   16 o   42.491   10.506   22.356   10.176   22.356   10.176   0.0000   0.0000   42.491   10.506  ?   ?  0.000000 10.50647 
1 1 1    7   36   17 o  129.148   13.478  207.010   39.317  207.010   39.317   0.0000   0.0000  129.148   13.478  ?   ?  0.000000 13.47796 
1 1 1    7   36   18 o   75.653   7.5931   67.894   12.991   67.894   12.991   0.0000   0.0000   75.653   7.5931  ?   ?  0.000000 7.593091 
1 1 1    7   36   19 o  105.977   7.4042  132.696   17.875  132.696   17.875   0.0000   0.0000  105.977   7.4042  ?   ?  0.000000 7.404213 
1 1 1    7   36   20 o   26.474   9.6920   7.0695   7.6792   7.0695   7.6792   0.0000   0.0000   26.474   9.6920  ?   ?  0.000000 9.691988 
1 1 1    7   36   21 o   75.370   9.3710   69.235   15.843   69.235   15.843   0.0000   0.0000   75.370   9.3710  ?   ?  0.000000 9.371000 
1 1 1    7   36   22 o   99.594   9.2289  120.547   20.831  120.547   20.831   0.0000   0.0000   99.594   9.2289  ?   ?  0.000000 9.228922 
1 1 1    7   36   23 o   51.328   13.059   34.836   15.401   34.836   15.401   0.0000   0.0000   51.328   13.059  ?   ?  0.000000 13.05897 
1 1 1    7   37    0 o   89.581   6.9610   93.719   14.183  104.410   19.160   80.758   21.095   94.020   8.9989   81.756   11.579 12.26391 14.66478 
1 1 1    7   37    1 o   63.973   8.3752   48.548   11.988   71.354   16.643   23.954   17.283   77.414   9.5822   44.906   14.630 32.50797 17.48894 
1 1 1    7   37    2 o   69.312   10.159   57.659   15.663   57.659   15.663   0.0000   0.0000   69.312   10.159  ?   ?  0.000000 10.15921 
1 1 1    7   37    3 o   50.669   11.511   31.598   13.065   31.598   13.065   0.0000   0.0000   50.669   11.511  ?   ?  0.000000 11.51097 
1 1 1    7   37    4 f  107.137   9.1766  135.445   22.321  135.445   22.321   0.0000   0.0000  107.137   9.1766  ?   ?  0.000000 9.176559 
1 1 1    7   37    5 o   45.700   12.764   25.749   13.884   0.0000   0.0000   25.749   13.884  ?   ?    45.700   12.764 0.000000 12.76430 
1 1 1    7   37    6 o   74.333   7.2111   64.814   12.134   69.871   16.415   58.722   18.017   76.572   9.5587   69.422   11.739 7.149467 15.13836 
1 1 1    7   37    7 o  221.770   11.179  584.797   56.649   0.0000   0.0000  584.797   56.649  ?   ?   221.770   11.179 0.000000 11.17876 
1 1 1    7   37    8 o  117.359   9.9021  163.374   26.392   0.0000   0.0000  163.374   26.392  ?   ?   117.359   9.9021 0.000000 9.902105 
1 1 1    7   37    9 o   52.756   10.947   34.163   12.805   34.163   12.805   0.0000   0.0000   52.756   10.947  ?   ?  0.000000 10.94664 
1 1 1    7   37   10 o   89.089   7.6071   93.258   15.388   93.258   15.388   0.0000   0.0000   89.089   7.6071  ?   ?  0.000000 7.607083 
1 1 1    7   37   11 o   69.353   8.2301   57.095   12.830   57.095   12.830   0.0000   0.0000   69.353   8.2301  ?   ?  0.000000 8.230146 
1 1 1    7   37   12 o   76.487   7.7121   69.106   13.338   69.106   13.338   0.0000   0.0000   76.487   7.7121  ?   ?  0.000000 7.712125 
1 1 1    7   37   13 o   84.189   9.6128   85.024   18.220   85.024   18.220   0.0000   0.0000   84.189   9.6128  ?   ?  0.000000 9.612811 
1 1 1    7   37   14 o   74.453   8.3268   66.064   13.969   66.064   13.969   0.0000   0.0000   74.453   8.3268  ?   ?  0.000000 8.326826 
1 1 1    7   37   15 o   82.904   7.8148   81.547   14.677   81.547   14.677   0.0000   0.0000   82.904   7.8148  ?   ?  0.000000 7.814848 
1 1 1    7   37   16 o   23.074   9.7722   1.0021   8.9378   1.0021   8.9378   0.0000   0.0000   23.074   9.7722  ?   ?  0.000000 9.772223 
1 1 1    7   37   17 o  148.926   13.440  278.930   45.393  278.930   45.393   0.0000   0.0000  148.926   13.440  ?   ?  0.000000 13.44034 
1 1 1    7   37   18 o   60.528   7.9704   44.109   10.791   44.109   10.791   0.0000   0.0000   60.528   7.9704  ?   ?  0.000000 7.970396 
1 1 1    7   37   19 o   38.359   10.721   18.569   9.7919   18.569   9.7919   0.0000   0.0000   38.359   10.721  ?   ?  0.000000 10.72143 
1 1 1    7   37   20 o   66.132   8.2820   53.009   12.281   53.009   12.281   0.0000   0.0000   66.132   8.2820  ?   ?  0.000000 8.282043 
1 1 1    7   37   21 o   17.931   7.8647  -1.0646   6.1968  -1.0646   6.1968   0.0000   0.0000   17.931   7.8647  ?   ?  0.000000 7.864710 
1 1 1    7   37   22 o   17.209   7.5040  -0.6837   5.5699  -0.6837   5.5699   0.0000   0.0000   17.209   7.5040  ?   ?  0.000000 7.504014 
1 1 1    7   37   23 o   26.152   10.568   4.9348   9.7989   4.9348   9.7989   0.0000   0.0000   26.152   10.568  ?   ?  0.000000 10.56803 
1 1 1    7   38    0 o  126.666   9.4144  190.388   27.142  190.388   27.142   0.0000   0.0000  126.666   9.4144  ?   ?  0.000000 9.414383 
1 1 1    7   38    1 o   21.326   9.1105   0.0997   7.8861  -5.0214   10.530   6.6420   11.901   21.869   9.8755   29.902   11.791 -8.033461 15.38002 
1 1 1    7   38    2 o   94.510   6.7606  104.451   14.551  108.084   19.492   99.879   21.867   95.427   9.0173   91.078   10.676 4.348694 13.97420 
1 1 1    7   38    3 o   86.269   9.3515   88.729   18.199   88.729   18.199   0.0000   0.0000   86.269   9.3515  ?   ?  0.000000 9.351486 
1 1 1    7   38    4 o   88.418   9.5641   93.338   19.077   93.338   19.077   0.0000   0.0000   88.418   9.5641  ?   ?  0.000000 9.564055 
1 1 1    7   38    5 o  106.307   6.5497  131.918   15.884  126.218   21.212  139.193   23.967  103.129   9.0644  108.041   9.7825 -4.911629 13.33640 
1 1 1    7   38    6 o  115.599   9.7591  159.281   25.621   0.0000   0.0000  159.281   25.621  ?   ?   115.599   9.7591 0.000000 9.759077 
1 1 1    7   38    7 o   35.784   9.8520   15.671   8.3369   7.9604   11.420   24.470   12.199   30.378   11.670   44.317   11.799 -13.93941 16.59479 
1 1 1    7   38    8 o   62.370   11.439   48.022   15.753   0.0000   0.0000   48.022   15.753  ?   ?    62.370   11.439 0.000000 11.43872 
1 1 1    7   38   10 o   90.680   7.4965   97.020   15.444   97.020   15.444   0.0000   0.0000   90.680   7.4965  ?   ?  0.000000 7.496463 
1 1 1    7   38   11 o   19.625   8.6161  -1.5120   7.4542  -1.5120   7.4542   0.0000   0.0000   19.625   8.6161  ?   ?  0.000000 8.616074 
1 1 1    7   38   12 o   87.750   8.0548   91.579   16.023   91.579   16.023   0.0000   0.0000   87.750   8.0548  ?   ?  0.000000 8.054801 
1 1 1    7   38   13 o   86.164   7.8389   88.292   15.314   88.292   15.314   0.0000   0.0000   86.164   7.8389  ?   ?  0.000000 7.838878 
1 1 1    7   38   14 o   36.787   12.077   16.361   11.767   16.361   11.767   0.0000   0.0000   36.787   12.077  ?   ?  0.000000 12.07740 
1 1 1    7   38   15 o   94.725   7.5037  106.605   16.161  106.605   16.161   0.0000   0.0000   94.725   7.5037  ?   ?  0.000000 7.503682 
1 1 1    7   38   16 o  125.214   7.3981  186.045   21.141  186.045   21.141   0.0000   0.0000  125.214   7.3981  ?   ?  0.000000 7.398109 
1 1 1    7   38   17 o   84.441   7.8242   85.480   14.974   85.480   14.974   0.0000   0.0000   84.441   7.8242  ?   ?  0.000000 7.824242 
1 1 1    7   38   18 o   41.642   14.759   21.629   17.638   21.629   17.638   0.0000   0.0000   41.642   14.759  ?   ?  0.000000 14.75935 
1 1 1    7   38   19 o   71.561   7.7758   61.833   12.551   61.833   12.551   0.0000   0.0000   71.561   7.7758  ?   ?  0.000000 7.775761 
1 1 1    7   38   20 o   74.650   7.8558   67.496   13.243   67.496   13.243   0.0000   0.0000   74.650   7.8558  ?   ?  0.000000 7.855808 
1 1 1    7   38   21 o   29.843   9.4772   10.957   7.2841   10.957   7.2841   0.0000   0.0000   29.843   9.4772  ?   ?  0.000000 9.477238 
1 1 1    7   38   22 o   31.560   9.5812   12.554   7.5389   12.554   7.5389   0.0000   0.0000   31.560   9.5812  ?   ?  0.000000 9.581220 
1 1 1    7   38   23 o   36.472   12.830   16.997   13.308   16.997   13.308   0.0000   0.0000   36.472   12.830  ?   ?  0.000000 12.82974 
1 1 1    7   39    0 o   29.450   9.9975   9.7863   8.0524   3.0958   11.351   16.564   11.425   26.955   11.186   37.040   11.881 -10.08566 16.31796 
1 1 1    7   39    1 o  125.389   6.6186  184.159   18.958  192.918   25.886  174.028   27.841  127.243   8.9311  120.127   10.206 7.115685 13.56213 
1 1 1    7   39    2 f   83.203   9.5790   83.473   17.938   83.473   17.938   0.0000   0.0000   83.203   9.5790  ?   ?  0.000000 9.578990 
1 1 1    7   39    3 o   45.124   8.9080   24.916   8.8875   23.261   12.204   26.784   12.968   43.026   11.949   46.041   12.122 -3.014664 17.02126 
1 1 1    7   39    4 o   42.346   12.418   22.473   12.834   22.473   12.834   0.0000   0.0000   42.346   12.418  ?   ?  0.000000 12.41773 
1 1 1    7   39    6 o   71.980   7.0163   61.264   11.431   70.075   15.178   49.718   17.375   76.380   8.8310   62.711   12.524 13.66808 15.32480 
1 1 1    7   39    7 o   45.434   8.9324   25.322   8.9719   17.171   12.120   35.204   13.345   37.665   12.250   52.940   11.338 -15.27479 16.69157 
1 1 1    7   39    8 o   58.506   8.3237   41.286   10.849   32.464   13.552   57.033   18.106   50.568   11.891   67.295   12.185 -16.72750 17.02567 
1 1 1    7   39   10 o   97.051   14.726  122.045   31.736  122.045   31.736   0.0000   0.0000   97.051   14.726  ?   ?  0.000000 14.72614 
1 1 1    7   39   11 o   80.986   8.2964   78.734   15.185   78.734   15.185   0.0000   0.0000   80.986   8.2964  ?   ?  0.000000 8.296420 
1 1 1    7   39   12 o   89.866   7.8068   96.445   15.923   96.445   15.923   0.0000   0.0000   89.866   7.8068  ?   ?  0.000000 7.806757 
1 1 1    7   39   13 o   22.320   9.7313  -0.8195   9.3641  -0.8195   9.3641   0.0000   0.0000   22.320   9.7313  ?   ?  0.000000 9.731251 
1 1 1    7   39   14 o   63.219   10.490   50.054   14.670   50.054   14.670   0.0000   0.0000   63.219   10.490  ?   ?  0.000000 10.48973 
1 1 1    7   39   15 f  142.047   9.1770  245.234   29.723  245.234   29.723   0.0000   0.0000  142.047   9.1770  ?   ?  0.000000 9.176953 
1 1 1    7   39   16 o   66.823   8.9326   54.874   13.341   54.874   13.341   0.0000   0.0000   66.823   8.9326  ?   ?  0.000000 8.932602 
1 1 1    7   39   17 o   69.089   8.4215   58.336   13.063   58.336   13.063   0.0000   0.0000   69.089   8.4215  ?   ?  0.000000 8.421550 
1 1 1    7   39   18 o   59.060   10.244   44.265   13.367   44.265   13.367   0.0000   0.0000   59.060   10.244  ?   ?  0.000000 10.24376 
1 1 1    7   39   20 o   35.854   10.497   16.667   9.1774   16.667   9.1774   0.0000   0.0000   35.854   10.497  ?   ?  0.000000 10.49705 
1 1 1    7   39   21 o   52.040   10.614   35.393   12.232   35.393   12.232   0.0000   0.0000   52.040   10.614  ?   ?  0.000000 10.61363 
1 1 1    7   39   22 o   45.505   11.312   27.806   11.750   27.806   11.750   0.0000   0.0000   45.505   11.312  ?   ?  0.000000 11.31217 
1 1 1    7   39   23 o   58.957   8.6000   43.693   11.281   43.693   11.281   0.0000   0.0000   58.957   8.6000  ?   ?  0.000000 8.600028 
1 1 1    7   40    0 o   83.822   10.333   86.589   19.435   0.0000   0.0000   86.589   19.435  ?   ?    83.822   10.333 0.000000 10.33279 
1 1 1    7   40    1 o   86.329   9.9729   91.314   19.374   91.314   19.374   0.0000   0.0000   86.329   9.9729  ?   ?  0.000000 9.972897 
1 1 1    7   40    2 o  116.522   6.7059  160.148   17.837  140.223   24.293  183.457   26.275  107.169   10.004  123.122   9.3796 -15.95315 13.71312 
1 1 1    7   40    3 o   30.188   10.112   10.631   8.2381   18.260   12.195   4.2278   11.173   38.314   12.273   27.259   11.183 11.05444 16.60426 
1 1 1    7   40    4 o   24.150   10.480  -0.3800   10.755   0.0000   0.0000  -0.3800   10.755  ?   ?    24.150   10.480 0.000000 10.48016 
1 1 1    7   40    5 o   59.232   10.286   43.695   13.460   43.695   13.460   0.0000   0.0000   59.232   10.286  ?   ?  0.000000 10.28595 
1 1 1    7   40    6 o   52.922   10.483   35.191   12.269   35.191   12.269   0.0000   0.0000   52.922   10.483  ?   ?  0.000000 10.48341 
1 1 1    7   40    7 o   23.854   9.6869   3.3968   8.2795   1.3642   9.9343   8.0196   14.982   24.242   10.286   32.395   13.076 -8.152836 16.63672 
1 1 1    7   40    8 o   58.219   8.4021   41.254   10.890   24.281   13.596   71.628   18.188   43.306   12.803   75.790   10.771 -32.48438 16.73093 
1 1 1    7   40    9 o   38.174   11.509   18.470   10.904   18.470   10.904   0.0000   0.0000   38.174   11.509  ?   ?  0.000000 11.50897 
1 1 1    7   40   10 o   42.172   16.688   19.086   23.916   19.086   23.916   0.0000   0.0000   42.172   16.688  ?   ?  0.000000 16.68759 
1 1 1    7   40   12 o   99.083   7.8098  118.062   17.596  118.062   17.596   0.0000   0.0000   99.083   7.8098  ?   ?  0.000000 7.809838 
1 1 1    7   40   13 o   39.421   11.271   20.097   10.697   20.097   10.697   0.0000   0.0000   39.421   11.271  ?   ?  0.000000 11.27103 
1 1 1    7   40   14 o   58.383   9.4139   42.596   12.171   42.596   12.171   0.0000   0.0000   58.383   9.4139  ?   ?  0.000000 9.413905 
1 1 1    7   40   15 o   27.845   10.945   6.8602   10.226   6.8602   10.226   0.0000   0.0000   27.845   10.945  ?   ?  0.000000 10.94460 
1 1 1    7   40   16 o   70.284   8.2887   60.655   13.098   60.655   13.098   0.0000   0.0000   70.284   8.2887  ?   ?  0.000000 8.288711 
1 1 1    7   40   17 o   79.777   8.0688   77.956   14.554   77.956   14.554   0.0000   0.0000   79.777   8.0688  ?   ?  0.000000 8.068790 
1 1 1    7   40   18 o   62.557   8.3393   48.537   11.662   48.537   11.662   0.0000   0.0000   62.557   8.3393  ?   ?  0.000000 8.339271 
1 1 1    7   40   19 o   25.108   11.268  -2.4662   13.467  -2.4662   13.467   0.0000   0.0000   25.108   11.268  ?   ?  0.000000 11.26778 
1 1 1    7   40   20 o   54.867   9.4604   38.609   11.470   38.609   11.470   0.0000   0.0000   54.867   9.4604  ?   ?  0.000000 9.460416 
1 1 1    7   40   21 o   57.923   8.6056   42.327   11.080   42.327   11.080   0.0000   0.0000   57.923   8.6056  ?   ?  0.000000 8.605622 
1 1 1    7   40   22 o   46.897   11.281   29.856   11.979   29.856   11.979   0.0000   0.0000   46.897   11.281  ?   ?  0.000000 11.28093 
1 1 1    7   41    1 o   53.015   12.806   37.298   15.387   0.0000   0.0000   37.298   15.387  ?   ?    53.015   12.806 0.000000 12.80585 
1 1 1    7   41    2 o   30.964   11.982   9.2292   12.104   0.0000   0.0000   9.2292   12.104  ?   ?    30.964   11.982 0.000000 11.98243 
1 1 1    7   41    3 o   44.958   8.9666   25.258   8.9171   15.953   12.759   34.144   12.468   36.177   12.574   51.595   10.884 -15.41782 16.62991 
1 1 1    7   41    4 o   47.910   8.5358   28.408   9.0312   20.746   11.886   38.876   13.892   40.001   12.006   54.862   11.417 -14.86117 16.56792 
1 1 1    7   41    5 o   30.904   9.7900   11.717   7.7770   17.373   11.282   6.5968   10.735   36.992   11.800   28.179   11.171 8.812681 16.24896 
1 1 1    7   41    6 o   65.558   9.6904   53.597   14.125   53.597   14.125   0.0000   0.0000   65.558   9.6904  ?   ?  0.000000 9.690439 
1 1 1    7   41    7 o   35.238   11.592   15.525   10.838   15.525   10.838   0.0000   0.0000   35.238   11.592  ?   ?  0.000000 11.59162 
1 1 1    7   41    8 o   74.090   7.3986   66.152   12.398   51.837   15.669   90.127   20.277   63.562   11.160   84.501   10.707 -20.93932 15.46602 
1 1 1    7   41    9 o   49.822   12.492   33.098   14.239   33.098   14.239   0.0000   0.0000   49.822   12.492  ?   ?  0.000000 12.49184 
1 1 1    7   41   10 o   72.510   8.6376   64.675   14.076   64.675   14.076   0.0000   0.0000   72.510   8.6376  ?   ?  0.000000 8.637577 
1 1 1    7   41   11 o   83.568   17.086  101.477   31.627  101.477   31.627   0.0000   0.0000   83.568   17.086  ?   ?  0.000000 17.08619 
1 1 1    7   41   12 o   49.739   10.706   32.134   11.845   32.134   11.845   0.0000   0.0000   49.739   10.706  ?   ?  0.000000 10.70561 
1 1 1    7   41   13 o   40.002   10.852   21.010   10.202   21.010   10.202   0.0000   0.0000   40.002   10.852  ?   ?  0.000000 10.85224 
1 1 1    7   41   14 o   24.975   9.9055   5.1943   8.4451   5.1943   8.4451   0.0000   0.0000   24.975   9.9055  ?   ?  0.000000 9.905541 
1 1 1    7   41   15 o   30.637   10.865   11.248   9.5587   11.248   9.5587   0.0000   0.0000   30.637   10.865  ?   ?  0.000000 10.86459 
1 1 1    7   41   16 o   85.437   9.3163   92.054   17.952   92.054   17.952   0.0000   0.0000   85.437   9.3163  ?   ?  0.000000 9.316267 
1 1 1    7   41   17 f  102.580   7.8899  129.520   18.411  129.520   18.411   0.0000   0.0000  102.580   7.8899  ?   ?  0.000000 7.889896 
1 1 1    7   41   18 o   19.395   8.5336  -0.7934   7.3481  -0.7934   7.3481   0.0000   0.0000   19.395   8.5336  ?   ?  0.000000 8.533551 
1 1 1    7   41   19 o   51.173   9.4367   33.935   10.663   33.935   10.663   0.0000   0.0000   51.173   9.4367  ?   ?  0.000000 9.436714 
1 1 1    7   41   20 o   47.965   15.742   35.805   19.992   35.805   19.992   0.0000   0.0000   47.965   15.742  ?   ?  0.000000 15.74185 
1 1 1    7   41   21 o   22.064   8.9448   3.5680   7.0455   3.5680   7.0455   0.0000   0.0000   22.064   8.9448  ?   ?  0.000000 8.944766 
1 1 1    7   42    0 o   29.517   10.284   10.340   8.5373   2.6695   11.863   18.580   12.296   26.348   11.212   37.635   12.345 -11.28687 16.67697 
1 1 1    7   42    1 o   63.883   11.912   53.957   16.803   0.0000   0.0000   53.957   16.803  ?   ?    63.883   11.912 0.000000 11.91156 
1 1 1    7   42    2 o   64.833   11.915   55.505   17.057   0.0000   0.0000   55.505   17.057  ?   ?    64.833   11.915 0.000000 11.91539 
1 1 1    7   42    3 o   74.002   6.8085   65.896   11.421   64.103   15.422   68.075   16.996   71.319   9.6824   73.001   10.454 -1.682449 14.24889 
1 1 1    7   42    4 o   81.918   6.8329   80.683   12.715   79.891   17.516   81.565   18.487   79.620   9.8032   80.090   10.308 -0.4700165 14.22505 
1 1 1    7   42    5 o   28.005   10.134   8.7865   8.3605  -0.6069   10.623   24.072   13.551   23.443   10.289   42.145   12.856 -18.70179 16.46663 
1 1 1    7   42    6 o   56.344   8.5160   39.512   10.657   40.790   13.317   37.237   17.772   56.024   10.760   51.220   14.490 4.804314 18.04774 
1 1 1    7   42    7 o   64.259   11.719   54.479   16.627   54.479   16.627   0.0000   0.0000   64.259   11.719  ?   ?  0.000000 11.71867 
1 1 1    7   42    8 o   67.366   10.993   58.967   16.392   58.967   16.392   0.0000   0.0000   67.366   10.993  ?   ?  0.000000 10.99307 
1 1 1    7   42    9 o   40.530   12.585   22.243   12.916   22.243   12.916   0.0000   0.0000   40.530   12.585  ?   ?  0.000000 12.58493 
1 1 1    7   42   10 o   32.361   11.475   12.813   10.664   12.813   10.664   0.0000   0.0000   32.361   11.475  ?   ?  0.000000 11.47545 
1 1 1    7   42   11 o   27.615   10.642   7.6911   9.5185   7.6911   9.5185   0.0000   0.0000   27.615   10.642  ?   ?  0.000000 10.64192 
1 1 1    7   42   12 o   32.626   14.479   2.9077   21.594   2.9077   21.594   0.0000   0.0000   32.626   14.479  ?   ?  0.000000 14.47873 
1 1 1    7   42   13 o   17.579   8.1842  -5.9722   8.0203  -5.9722   8.0203   0.0000   0.0000   17.579   8.1842  ?   ?  0.000000 8.184204 
1 1 1    7   42   14 o   37.046   10.973   18.455   9.9801   18.455   9.9801   0.0000   0.0000   37.046   10.973  ?   ?  0.000000 10.97327 
1 1 1    7   42   15 o   21.153   9.1952   0.2693   8.3081   0.2693   8.3081   0.0000   0.0000   21.153   9.1952  ?   ?  0.000000 9.195182 
1 1 1    7   42   16 o   71.377   8.5652   64.352   13.735   64.352   13.735   0.0000   0.0000   71.377   8.5652  ?   ?  0.000000 8.565190 
1 1 1    7   42   17 o   38.660   12.005   20.842   11.753   20.842   11.753   0.0000   0.0000   38.660   12.005  ?   ?  0.000000 12.00530 
1 1 1    7   42   18 o   47.176   10.354   29.861   10.889   29.861   10.889   0.0000   0.0000   47.176   10.354  ?   ?  0.000000 10.35360 
1 1 1    7   42   19 o   17.831   8.0440  -2.3580   6.9651  -2.3580   6.9651   0.0000   0.0000   17.831   8.0440  ?   ?  0.000000 8.043989 
1 1 1    7   42   20 o   21.982   10.327  -8.8591   13.254  -8.8591   13.254   0.0000   0.0000   21.982   10.327  ?   ?  0.000000 10.32661 
1 1 1    7   43    0 o   45.812   12.225   29.168   13.077   0.0000   0.0000   29.168   13.077  ?   ?    45.812   12.225 0.000000 12.22465 
1 1 1    7   43    1 f   73.324   6.9763   65.500   11.585   56.266   15.754   76.374   17.097   65.255   10.917   77.040   9.9096 -11.78509 14.74356 
1 1 1    7   43    2 o   34.794   11.985   15.820   11.581   0.0000   0.0000   15.820   11.581  ?   ?    34.794   11.985 0.000000 11.98493 
1 1 1    7   43    3 o   27.878   11.372   6.3537   11.470   0.0000   0.0000   6.3537   11.470  ?   ?    27.878   11.372 0.000000 11.37159 
1 1 1    7   43    4 o   36.435   9.7627   17.432   8.3185   27.471   10.236  -2.0966   14.276   45.723   10.041   25.795   11.587 19.92799 15.33190 
1 1 1    7   43    5 o   59.836   7.7957   44.424   10.439   41.035   13.157   50.182   17.151   55.697   10.693   60.047   12.848 -4.350098 16.71597 
1 1 1    7   43    6 o   27.021   10.510   7.2638   9.3494  -0.6135   12.305   18.024   14.381   24.723   10.953   36.840   13.296 -12.11679 17.22622 
1 1 1    7   43    7 f   41.236   9.9437   22.466   9.2899   14.432   12.116   33.926   14.471   33.718   12.199   49.058   12.751 -15.33974 17.64717 
1 1 1    7   43    8 o   24.613   10.353   3.2343   9.9200   3.2343   9.9200   0.0000   0.0000   24.613   10.353  ?   ?  0.000000 10.35264 
1 1 1    7   43    9 o   60.552   11.645   49.824   15.578   49.824   15.578   0.0000   0.0000   60.552   11.645  ?   ?  0.000000 11.64531 
1 1 1    7   43   10 o   48.441   11.063   31.855   12.015   31.855   12.015   0.0000   0.0000   48.441   11.063  ?   ?  0.000000 11.06332 
1 1 1    7   43   11 o   24.087   11.503 -15.6131   17.794 -15.6131   17.794   0.0000   0.0000   24.087   11.503  ?   ?  0.000000 11.50311 
1 1 1    7   43   12 o   58.749   10.104   45.563   13.118   45.563   13.118   0.0000   0.0000   58.749   10.104  ?   ?  0.000000 10.10424 
1 1 1    7   43   13 o   38.419   16.031   18.952   23.500   18.952   23.500   0.0000   0.0000   38.419   16.031  ?   ?  0.000000 16.03130 
1 1 1    7   43   14 o   32.601   10.971   14.125   9.6961   14.125   9.6961   0.0000   0.0000   32.601   10.971  ?   ?  0.000000 10.97085 
1 1 1    7   43   15 o   42.565   10.753   24.871   10.495   24.871   10.495   0.0000   0.0000   42.565   10.753  ?   ?  0.000000 10.75331 
1 1 1    7   43   16 o   26.934   10.223   8.0963   8.6959   8.0963   8.6959   0.0000   0.0000   26.934   10.223  ?   ?  0.000000 10.22269 
1 1 1    7   43   17 o   30.516   11.446   11.534   10.829   11.534   10.829   0.0000   0.0000   30.516   11.446  ?   ?  0.000000 11.44610 
1 1 1    7   43   18 f   30.619   10.819   12.265   9.4711   12.265   9.4711   0.0000   0.0000   30.619   10.819  ?   ?  0.000000 10.81883 
1 1 1    7   43   19 o   28.309   10.446   9.9607   8.9501   9.9607   8.9501   0.0000   0.0000   28.309   10.446  ?   ?  0.000000 10.44641 
1 1 1    7   44    0 o   46.405   9.9607   28.921   10.279   40.488   15.919   20.647   13.463   52.334   13.256   37.852   12.925 14.48196 18.51462 
1 1 1    7   44    1 o   70.042   7.7455   61.509   12.229   62.655   18.035   60.534   16.639   66.742   12.238   66.453   11.328 0.2888107 16.67632 
1 1 1    7   44    2 o   29.636   10.610   11.017   9.1367   4.4316   11.460   22.505   15.136   26.246   11.088   39.182   13.690 -12.93583 17.61719 
1 1 1    7   44    4 f   29.034   12.509   5.1983   15.102   0.0000   0.0000   5.1983   15.102  ?   ?    29.034   12.509 0.000000 12.50865 
1 1 1    7   44    5 o   49.696   10.361   33.325   11.421   33.560   15.019   33.003   17.586   47.611   13.267   46.008   14.739 1.603310 19.83058 
1 1 1    7   44    6 o   73.008   7.7383   66.755   12.754   55.306   16.400   84.275   20.289   63.075   11.775   78.230   11.670 -15.15477 16.57817 
1 1 1    7   44    7 o   45.898   10.387   28.636   10.673   20.157   13.973   40.513   16.537   37.481   13.149   51.957   13.693 -14.47631 18.98445 
1 1 1    7   44    8 o   32.825   12.264   13.995   12.408   13.995   12.408   0.0000   0.0000   32.825   12.264  ?   ?  0.000000 12.26442 
1 1 1    7   44    9 o   63.330   11.485   55.532   16.061   55.532   16.061   0.0000   0.0000   63.330   11.485  ?   ?  0.000000 11.48542 
1 1 1    7   44   10 o   17.887   8.5065  -9.3797   9.5235  -9.3797   9.5235   0.0000   0.0000   17.887   8.5065  ?   ?  0.000000 8.506452 
1 1 1    7   44   11 o   27.830   10.865   8.4866   10.020   8.4866   10.020   0.0000   0.0000   27.830   10.865  ?   ?  0.000000 10.86491 
1 1 1    7   44   12 o   26.225   10.735   5.9944   10.267   5.9944   10.267   0.0000   0.0000   26.225   10.735  ?   ?  0.000000 10.73518 
1 1 1    7   44   13 o   55.768   10.512   42.301   12.946   42.301   12.946   0.0000   0.0000   55.768   10.512  ?   ?  0.000000 10.51188 
1 1 1    7   44   14 o   51.295   18.240   50.147   26.957   50.147   26.957   0.0000   0.0000   51.295   18.240  ?   ?  0.000000 18.23983 
1 1 1    7   44   15 o   37.579   11.236   20.108   10.425   20.108   10.425   0.0000   0.0000   37.579   11.236  ?   ?  0.000000 11.23586 
1 1 1    7   44   16 o   24.703   10.062   5.4648   8.9636   5.4648   8.9636   0.0000   0.0000   24.703   10.062  ?   ?  0.000000 10.06158 
1 1 1    7   44   17 o   16.531   7.7634  -5.8885   7.4810  -5.8885   7.4810   0.0000   0.0000   16.531   7.7634  ?   ?  0.000000 7.763390 
1 1 1    7   44   18 o   33.437   11.878   16.113   11.428   16.113   11.428   0.0000   0.0000   33.437   11.878  ?   ?  0.000000 11.87756 
1 1 1    7   45    0 o   66.924   12.213   65.201   18.047   65.201   18.047   0.0000   0.0000   66.924   12.213  ?   ?  0.000000 12.21279 
1 1 1    7   45    1 o   34.972   12.591   17.818   12.886   17.818   12.886   0.0000   0.0000   34.972   12.591  ?   ?  0.000000 12.59051 
1 1 1    7   45    2 o   16.559   7.8103  -6.6355   7.7180 -14.3673   9.0420   14.120   14.815   15.605   7.6279   32.827   13.087 -17.22141 15.14772 
1 1 1    7   45    3 o   22.623   9.4881   3.2541   8.2949   1.3779   10.531   6.3214   13.465   23.440   10.267   28.036   11.938 -4.595633 15.74626 
1 1 1    7   45    4 o   59.177   9.2227   46.406   12.104   46.031   15.578   46.979   19.227   55.900   12.473   53.434   15.056 2.465240 19.55129 
1 1 1    7   45    5 o   53.658   14.676   46.499   18.569   0.0000   0.0000   46.499   18.569  ?   ?    53.658   14.676 0.000000 14.67573 
1 1 1    7   45    6 f   57.465   8.9915   43.491   11.457   27.405   15.720   61.715   16.732   41.593   13.969   66.168   11.445 -24.57576 18.05855 
1 1 1    7   45    7 o   37.718   11.121   20.328   10.270   17.311   13.406   24.614   15.979   34.765   12.793   39.607   14.047 -4.841915 18.99936 
1 1 1    7   45    8 o   29.873   11.914   10.398   12.283   10.398   12.283   0.0000   0.0000   29.873   11.914  ?   ?  0.000000 11.91424 
1 1 1    7   45    9 o   28.354   11.535   8.3651   11.764   8.3651   11.764   0.0000   0.0000   28.354   11.535  ?   ?  0.000000 11.53466 
1 1 1    7   45   10 o   46.918   12.533   32.917   13.735   32.917   13.735   0.0000   0.0000   46.918   12.533  ?   ?  0.000000 12.53293 
1 1 1    7   45   11 o   37.368   12.083   20.608   11.801   20.608   11.801   0.0000   0.0000   37.368   12.083  ?   ?  0.000000 12.08292 
1 1 1    7   45   12 o   28.389   10.941   9.7602   10.063   9.7602   10.063   0.0000   0.0000   28.389   10.941  ?   ?  0.000000 10.94137 
1 1 1    7   45   13 o   38.262   11.682   21.696   11.186   21.696   11.186   0.0000   0.0000   38.262   11.682  ?   ?  0.000000 11.68194 
1 1 1    7   45   15 o   23.734   11.611 -22.3913   21.073 -22.3913   21.073   0.0000   0.0000   23.734   11.611  ?   ?  0.000000 11.61055 
1 1 1    7   45   16 o   26.756   10.419   8.5645   9.1962   8.5645   9.1962   0.0000   0.0000   26.756   10.419  ?   ?  0.000000 10.41908 
1 1 1    7   45   17 o   19.013   8.6946  -2.8120   8.4866  -2.8120   8.4866   0.0000   0.0000   19.013   8.6946  ?   ?  0.000000 8.694630 
1 1 1    7   46    0 o   44.505   11.181   29.182   11.391   27.891   14.230   31.487   19.007   41.426   13.257   41.711   15.252 -0.2851257 20.20757 
1 1 1    7   46    1 o   16.758   8.0082  -8.7850   8.6539  -8.7850   8.6539   0.0000   0.0000   16.758   8.0082  ?   ?  0.000000 8.008162 
1 1 1    7   46    2 o   22.467   9.8464   1.4408   9.6960   1.4408   9.6960   0.0000   0.0000   22.467   9.8464  ?   ?  0.000000 9.846357 
1 1 1    7   46    3 o   28.120   10.615   10.090   9.3468   13.819   11.623   3.2637   15.725   31.486   11.848   27.400   12.245 4.086702 17.03846 
1 1 1    7   46    4 o   55.581   9.7025   42.279   11.913   56.043   16.375   26.801   17.364   61.613   12.025   39.777   14.572 21.83605 18.89299 
1 1 1    7   46    5 o   32.170   10.966   14.724   9.6900   9.2476   13.477   20.586   13.943   29.148   12.150   36.372   13.096 -7.224064 17.86403 
1 1 1    7   46    6 o   58.239   14.802   56.530   19.801   0.0000   0.0000   56.530   19.801  ?   ?    58.239   14.802 0.000000 14.80195 
1 1 1    7   46    7 o   22.829   9.5919   3.6554   8.5016  -5.6390   11.886   13.391   12.165   21.280   9.9260   31.262   12.035 -9.981176 15.60013 
1 1 1    7   46    8 o   21.102   9.7380  -3.9200   10.983  -3.9200   10.983   0.0000   0.0000   21.102   9.7380  ?   ?  0.000000 9.737958 
1 1 1    7   46    9 f   34.305   11.878   17.624   11.381   17.624   11.381   0.0000   0.0000   34.305   11.878  ?   ?  0.000000 11.87804 
1 1 1    7   46   10 o   68.895   9.7642   65.367   14.990   65.367   14.990   0.0000   0.0000   68.895   9.7642  ?   ?  0.000000 9.764238 
1 1 1    7   46   11 o   43.988   12.642   30.732   13.425   30.732   13.425   0.0000   0.0000   43.988   12.642  ?   ?  0.000000 12.64249 
1 1 1    7   46   12 f   24.097   10.142   4.7623   9.5303   4.7623   9.5303   0.0000   0.0000   24.097   10.142  ?   ?  0.000000 10.14209 
1 1 1    7   46   13 o   25.700   10.574   6.8517   10.025   6.8517   10.025   0.0000   0.0000   25.700   10.574  ?   ?  0.000000 10.57390 
1 1 1    7   46   14 o   46.207   11.357   32.146   11.944   32.146   11.944   0.0000   0.0000   46.207   11.357  ?   ?  0.000000 11.35732 
1 1 1    7   46   15 o   39.803   16.738   33.217   25.923   33.217   25.923   0.0000   0.0000   39.803   16.738  ?   ?  0.000000 16.73819 
1 1 1    7   47    0 o   32.148   10.645   15.478   9.1340   4.1995   11.429   35.413   15.195   24.633   10.745   45.223   13.575 -20.58967 17.31313 
1 1 1    7   47    1 o   28.871   10.590   11.809   9.1740   15.417   10.971   3.4203   16.728   31.808   11.594   27.050   12.307 4.757954 16.90825 
1 1 1    7   47    3 o   22.887   9.8774   3.2788   9.4482   3.2788   9.4482   0.0000   0.0000   22.887   9.8774  ?   ?  0.000000 9.877379 
1 1 1    7   47    4 o   13.803   6.7099  -9.6410   6.7307  -8.6133   7.7244 -12.8823   13.718   15.490   7.4452   20.193   9.7595 -4.703192 12.27515 
1 1 1    7   47    5 o   31.029   11.243   14.355   10.295   10.607   13.607   19.372   15.745   29.019   12.160   34.114   13.527 -5.094620 18.18924 
1 1 1    7   47    6 o   16.958   7.9503  -5.0888   7.7885 -25.0890   11.289   13.080   10.760   15.337   7.6719   30.021   11.377 -14.68426 13.72163 
1 1 1    7   47    8 o   17.492   8.4384 -10.8442   10.139 -10.8442   10.139   0.0000   0.0000   17.492   8.4384  ?   ?  0.000000 8.438421 
1 1 1    7   47    9 o   27.375   11.448   8.7006   12.023   8.7006   12.023   0.0000   0.0000   27.375   11.448  ?   ?  0.000000 11.44793 
1 1 1    7   47   10 o   17.070   8.1565  -8.2449   8.9726  -8.2449   8.9726   0.0000   0.0000   17.070   8.1565  ?   ?  0.000000 8.156513 
1 1 1    7   47   11 o   35.635   11.643   20.103   10.942   20.103   10.942   0.0000   0.0000   35.635   11.643  ?   ?  0.000000 11.64322 
1 1 1    7   47   12 o   23.891   10.479   3.2431   11.001   3.2431   11.001   0.0000   0.0000   23.891   10.479  ?   ?  0.000000 10.47876 
1 1 1    7   47   13 o   28.006   10.628   10.705   9.3993   10.705   9.3993   0.0000   0.0000   28.006   10.628  ?   ?  0.000000 10.62844 
1 1 1    7   48    0 o   24.479   10.063   7.1147   9.0711   1.9573   10.826   19.269   16.619   22.509   10.102   32.375   13.493 -9.865633 16.85565 
1 1 1    7   48    1 o   18.550   8.4480  -1.3453   7.9066 -10.0368   9.8267   14.613   13.315   17.115   8.2689   30.143   12.268 -13.02876 14.79490 
1 1 1    7   48    2 f   18.152   8.4227  -3.2480   8.3849   4.5682   10.202 -19.5168   14.719   23.554   10.215   19.022   9.3837 4.532431 13.87048 
1 1 1    7   48    3 o   41.408   13.063   30.785   13.859   30.785   13.859   0.0000   0.0000   41.408   13.063  ?   ?  0.000000 13.06267 
1 1 1    7   48    4 o   23.351   10.498   2.2218   11.748   2.2218   11.748   0.0000   0.0000   23.351   10.498  ?   ?  0.000000 10.49778 
1 1 1    7   48    5 o   26.240   10.565   9.0192   9.7533   3.6530   14.322   13.660   13.319   25.329   11.470   29.813   12.218 -4.483324 16.75852 
1 1 1    7   48    6 f   26.203   10.494   8.9919   9.5695   5.0493   12.335   14.953   15.167   25.042   11.036   30.700   12.849 -5.658113 16.93793 
1 1 1    7   48    7 o   38.595   13.113   26.712   13.853   26.712   13.853   0.0000   0.0000   38.595   13.113  ?   ?  0.000000 13.11306 
1 1 1    7   48    9 o   18.001   8.5471  -6.9455   9.5392  -6.9455   9.5392   0.0000   0.0000   18.001   8.5471  ?   ?  0.000000 8.547133 
1 1 1    7   48   10 o   23.986   10.390   4.4665   10.530   4.4665   10.530   0.0000   0.0000   23.986   10.390  ?   ?  0.000000 10.38965 
1 1 1    7   49    0 o   17.525   8.6021 -14.6399   11.871   0.0000   0.0000 -14.6399   11.871  ?   ?    17.525   8.6021 0.000000 8.602118 
1 1 1    7   49    1 o   28.487   10.688   12.805   9.4430   22.643   12.351  -1.0395   14.651   35.171   12.361   23.212   10.889 11.95915 16.47313 
1 1 1    7   49    2 o   23.634   9.6820   6.6701   8.3594   3.1373   10.317   13.424   14.264   22.538   10.005   29.007   12.317 -6.468498 15.86856 
1 1 1    7   49    3 o   30.616   11.368   15.491   10.628   12.004   13.839   20.504   16.594   28.368   12.092   32.579   13.523 -4.211418 18.14072 
1 1 1    7   49    4 o   19.800   9.0652  -1.1536   9.2608 -13.3863   13.888   8.6418   12.427   19.568   9.5403   26.435   11.367 -6.866951 14.84035 
1 1 1    8  -45    5 f   21.476   9.5036  -0.8554   9.2383  -3.1451   12.785   1.6464   13.364   23.869   10.820   26.460   11.579 -2.590845 15.84780 
1 1 1    8  -45    6 o   27.530   11.786   4.0787   13.248   4.0787   13.248   0.0000   0.0000   27.530   11.786  ?   ?  0.000000 11.78575 
1 1 1    8  -45    7 o   18.168   8.3925  -4.8957   8.1874 -15.0797   12.287   3.2369   10.980   19.284   9.2997   25.343   10.786 -6.058462 14.24151 
1 1 1    8  -45    8 o   25.916   10.338   6.2298   9.2496   4.6064   16.334   6.9961   11.222   29.631   12.886   27.758   11.276 1.872595 17.12322 
1 1 1    8  -45    9 o   46.234   10.297   28.806   10.634   27.852   16.090   29.547   14.169   42.997   14.123   44.959   13.009 -1.962540 19.20139 
1 1 1    8  -45   10 o   42.649   10.766   24.991   10.525   36.012   16.340   17.177   13.760   48.838   13.920   35.459   12.975 13.37923 19.02892 
1 1 1    8  -45   11 o   23.416   10.129   1.6106   9.9819   0.0000   0.0000   1.6106   9.9819  ?   ?    23.416   10.129 0.000000 10.12914 
1 1 1    8  -45   12 o   16.295   7.7858  -9.1741   8.1735   9.9650   15.415 -16.6594   9.6402   31.408   13.035   15.831   7.7669 15.57665 15.17325 
1 1 1    8  -44    0 o   24.275   10.188   3.0535   9.5725   20.761   12.887 -18.7419   14.298   38.898   12.631   20.502   9.9222 18.39613 16.06187 
1 1 1    8  -44    1 o   47.473   14.742   33.402   17.723   0.0000   0.0000   33.402   17.723  ?   ?    47.473   14.742 0.000000 14.74247 
1 1 1    8  -44    2 o   15.703   7.5013  -8.9779   7.5779  -5.9460   10.410 -12.3957   11.052   20.478   9.4608   18.882   9.0303 1.596443 13.07876 
1 1 1    8  -44    3 o   46.354   10.528   28.655   10.932   21.886   14.363   37.975   16.854   39.561   13.353   51.011   13.994 -11.45074 19.34209 
1 1 1    8  -44    4 o   27.149   10.880   6.6346   10.292   0.8662   15.061   11.688   14.097   27.527   12.160   32.507   12.828 -4.980362 17.67533 
1 1 1    8  -44    5 o   20.324   9.0206  -1.3183   8.3850  -3.5006   12.385   0.5286   11.394   23.453   10.639   24.396   10.683 -0.9430275 15.07701 
1 1 1    8  -44    6 o   43.613   13.987   27.818   15.835   27.818   15.835   0.0000   0.0000   43.613   13.987  ?   ?  0.000000 13.98699 
1 1 1    8  -44    7 o   24.361   11.069  -3.5634   13.478  -3.5634   13.478   0.0000   0.0000   24.361   11.069  ?   ?  0.000000 11.06918 
1 1 1    8  -44    8 o   49.359   15.382   37.753   19.275   37.753   19.275   0.0000   0.0000   49.359   15.382  ?   ?  0.000000 15.38163 
1 1 1    8  -44    9 o   48.642   10.040   31.367   10.824   24.922   16.452   36.286   14.373   41.220   14.280   50.645   12.465 -9.425049 18.95561 
1 1 1    8  -44   10 o   36.921   10.548   18.468   9.3713   17.355   15.042   19.174   11.980   36.024   13.495   37.153   12.186 -1.128086 18.18239 
1 1 1    8  -44   11 o   37.804   10.699   19.511   9.6877   28.535   15.309   13.483   12.512   43.822   13.716   32.738   12.298 11.08347 18.42219 
1 1 1    8  -44   13 o   23.661   9.9907   3.0237   9.2958   30.349   15.985 -10.9402   11.427   44.669   14.020   19.533   9.2973 25.13600 16.82291 
1 1 1    8  -44   14 o   25.231   10.126   5.8121   8.9287   12.699   15.824   2.5952   10.815   33.030   13.400   24.650   10.602 8.380636 17.08684 
1 1 1    8  -44   15 o   22.131   9.7545  -0.0001   9.6406   0.0000   0.0000  -0.0001   9.6406  ?   ?    22.131   9.7545 0.000000 9.754471 
1 1 1    8  -44   16 o   20.067   8.7674   0.1582   7.6355   10.019   16.286  -2.6199   8.6444   31.623   13.281   19.672   8.9094 11.95101 15.99237 
1 1 1    8  -44   17 o   26.856   10.384   7.9912   9.0861   12.013   16.785   6.3244   10.806   32.682   13.586   26.700   10.981 5.981112 17.46861 
1 1 1    8  -44   18 o   30.671   13.144   8.2267   16.510   8.2267   16.510   0.0000   0.0000   30.671   13.144  ?   ?  0.000000 13.14436 
1 1 1    8  -44   19 o   26.886   12.197  -0.4873   16.282  -0.4873   16.282   0.0000   0.0000   26.886   12.197  ?   ?  0.000000 12.19698 
1 1 1    8  -43    0 o   15.658   7.4181  -7.5415   7.1094 -22.1909   9.6905   9.5343   10.462   14.776   7.3460   29.623   11.220 -14.84700 13.41091 
1 1 1    8  -43    1 o   61.217   9.3559   47.572   12.714   61.676   18.511   34.979   17.492   67.567   12.408   49.183   14.517 18.38446 19.09696 
1 1 1    8  -43    2 o   84.732   12.195   95.848   23.007   0.0000   0.0000   95.848   23.007  ?   ?    84.732   12.195 0.000000 12.19532 
1 1 1    8  -43    3 o   32.565   12.507   11.832   13.117   0.0000   0.0000   11.832   13.117  ?   ?    32.565   12.507 0.000000 12.50735 
1 1 1    8  -43    4 o   63.803   8.8451   51.112   12.590   49.423   18.224   52.654   17.413   59.325   13.680   62.118   12.658 -2.793102 18.63761 
1 1 1    8  -43    5 o   27.232   10.622   7.1266   9.5712  -7.6804   16.416   14.752   11.781   25.682   11.871   34.191   12.067 -8.508692 16.92731 
1 1 1    8  -43    6 o   20.371   8.8967  -0.3734   7.8549 -16.8003   13.778   7.5372   9.5609   20.577   9.9038   27.527   10.650 -6.949856 14.54339 
1 1 1    8  -43    7 o   31.053   12.946   7.3905   15.305   7.3905   15.305   0.0000   0.0000   31.053   12.946  ?   ?  0.000000 12.94598 
1 1 1    8  -43    8 o   34.522   13.483   13.597   15.438   13.597   15.438   0.0000   0.0000   34.522   13.483  ?   ?  0.000000 13.48329 
1 1 1    8  -43   10 o   31.649   10.916   12.588   9.6078   34.792   15.973   0.0004   12.027   49.245   13.667   24.820   10.919 24.42465 17.49347 
1 1 1    8  -43   11 o   27.776   11.753   4.4969   12.911   4.4969   12.911   0.0000   0.0000   27.776   11.753  ?   ?  0.000000 11.75338 
1 1 1    8  -43   12 o   33.525   10.367   14.793   8.7742   1.3595   13.937   23.613   11.293   26.916   11.800   41.510   11.481 -14.59389 16.46401 
1 1 1    8  -43   13 o   32.675   11.796   13.508   11.320   0.0000   0.0000   13.508   11.320  ?   ?    32.675   11.796 0.000000 11.79570 
1 1 1    8  -43   14 o   28.409   11.280   8.0393   10.961   0.0000   0.0000   8.0393   10.961  ?   ?    28.409   11.280 0.000000 11.27952 
1 1 1    8  -43   15 o   26.640   10.223   7.5487   8.7593   20.401   14.113  -0.5048   11.171   38.007   13.223   23.523   10.428 14.48439 16.84019 
1 1 1    8  -43   16 o   15.922   7.5244  -6.9562   7.2286  -9.8094   12.693  -5.5867   8.7940   21.212   10.008   18.574   8.6209 2.637737 13.20914 
1 1 1    8  -43   17 o   23.081   10.636  -5.1762   13.036  -5.1762   13.036   0.0000   0.0000   23.081   10.636  ?   ?  0.000000 10.63598 
1 1 1    8  -43   18 o   32.149   10.785   13.889   9.3713   19.436   15.682   10.807   11.688   36.852   13.784   30.259   11.756 6.592999 18.11683 
1 1 1    8  -43   19 f   55.368   15.065   49.161   19.627   49.161   19.627   0.0000   0.0000   55.368   15.065  ?   ?  0.000000 15.06489 
1 1 1    8  -43   20 o   49.492   15.462   40.871   19.463   40.871   19.463   0.0000   0.0000   49.492   15.462  ?   ?  0.000000 15.46172 
1 1 1    8  -43   21 o   39.710   14.891   25.190   18.327   25.190   18.327   0.0000   0.0000   39.710   14.891  ?   ?  0.000000 14.89127 
1 1 1    8  -42    0 o   33.532   11.841   13.606   11.344   10.994   15.934   16.291   16.154   33.851   13.547   37.064   13.963 -3.213039 19.45456 
1 1 1    8  -42    1 o   32.928   11.542   13.093   10.764   13.523   14.392   12.547   16.215   34.674   13.153   34.887   13.761 -0.2134514 19.03597 
1 1 1    8  -42    2 o   49.965   10.107   31.992   11.179   24.156   16.356   38.861   15.314   42.355   14.249   53.764   12.639 -11.40942 19.04678 
1 1 1    8  -42    3 o   33.271   12.494   12.373   12.911   0.0000   0.0000   12.373   12.911  ?   ?    33.271   12.494 0.000000 12.49401 
1 1 1    8  -42    4 o   33.202   12.148   12.795   12.062   0.0000   0.0000   12.795   12.062  ?   ?    33.202   12.148 0.000000 12.14809 
1 1 1    8  -42    5 o   61.070   8.7527   46.285   11.904   35.784   18.033   54.394   15.847   50.429   14.700   64.929   11.041 -14.50020 18.38526 
1 1 1    8  -42    6 o   38.156   11.124   19.008   10.325   26.057   16.565   14.530   13.203   43.647   14.330   34.877   12.718 8.770069 19.15941 
1 1 1    8  -42    7 o   22.517   9.4186   2.1590   8.1411  -8.9106   14.064   7.7377   9.9840   23.450   10.890   28.221   10.893 -4.770765 15.40281 
1 1 1    8  -42    8 o   26.362   10.087   6.7490   8.5099  -8.9931   14.258   15.460   10.606   23.586   10.957   34.849   11.467 -11.26369 15.86082 
1 1 1    8  -42    9 o   24.182   9.7104   4.3665   8.2164  -0.8647   14.658   6.7631   9.9216   27.026   11.965   27.401   10.777 -0.3749466 16.10296 
1 1 1    8  -42   10 o   34.221   12.898   13.511   13.786   13.511   13.786   0.0000   0.0000   34.221   12.898  ?   ?  0.000000 12.89788 
1 1 1    8  -42   11 o   33.235   12.919   11.867   14.120   11.867   14.120   0.0000   0.0000   33.235   12.919  ?   ?  0.000000 12.91940 
1 1 1    8  -42   13 o   35.007   10.471   15.987   9.0519   18.315   14.590   14.530   11.542   37.503   13.410   34.005   11.949 3.497955 17.96114 
1 1 1    8  -42   14 o   23.240   9.5070   3.5370   8.0454  -0.4502   13.295   5.8405   10.106   25.815   11.413   26.671   10.748 -0.8557758 15.67763 
1 1 1    8  -42   15 o   20.542   8.9297   0.0004   7.8360   0.0000   0.0000   0.0004   7.8360  ?   ?    20.542   8.9297 0.000000 8.929714 
1 1 1    8  -42   16 o   48.428   9.8657   30.639   10.581   45.273   16.392   20.188   13.853   56.916   12.866   38.385   13.111 18.53055 18.36991 
1 1 1    8  -42   17 o   30.986   10.922   11.984   9.6473   19.354   14.378   5.9487   13.011   37.635   13.327   28.544   11.921 9.091167 17.88055 
1 1 1    8  -42   18 f   29.233   12.368   6.0363   14.292   6.0363   14.292   0.0000   0.0000   29.233   12.368  ?   ?  0.000000 12.36782 
1 1 1    8  -42   19 o   46.960   11.134   30.368   11.803   48.192   16.268   10.553   17.152   58.298   12.544   32.729   13.679 25.56899 18.56042 
1 1 1    8  -42   20 o   23.317   10.717  -4.7147   13.113  -4.7147   13.113   0.0000   0.0000   23.317   10.717  ?   ?  0.000000 10.71667 
1 1 1    8  -42   21 o   30.155   12.826   7.6015   15.512   7.6015   15.512   0.0000   0.0000   30.155   12.826  ?   ?  0.000000 12.82647 
1 1 1    8  -42   22 o   26.344   11.977  -1.4355   15.803  -1.4355   15.803   0.0000   0.0000   26.344   11.977  ?   ?  0.000000 11.97651 
1 1 1    8  -41    0 f   49.769   14.631   34.014   17.798   34.014   17.798   0.0000   0.0000   49.769   14.631  ?   ?  0.000000 14.63110 
1 1 1    8  -41    1 o   69.058   9.6341   59.342   14.837   34.085   20.074   89.754   22.028   49.476   15.735   83.639   11.818 -34.16326 19.67890 
1 1 1    8  -41    2 o   33.371   11.960   12.955   11.613   9.4150   16.669   16.294   16.187   33.744   13.729   37.474   14.007 -3.729866 19.61344 
1 1 1    8  -41    3 o   23.648   9.9753   1.8811   9.2521   6.3526   14.186  -1.4286   12.205   30.513   12.569   24.836   10.960 5.677095 16.67607 
1 1 1    8  -41    4 o   52.451   12.510   36.492   14.831   0.0000   0.0000   36.492   14.831  ?   ?    52.451   12.510 0.000000 12.51029 
1 1 1    8  -41    5 o   53.933   13.328   39.195   16.383   0.0000   0.0000   39.195   16.383  ?   ?    53.933   13.328 0.000000 13.32850 
1 1 1    8  -41    6 o   82.556   7.1608   81.774   13.418   96.799   18.456   64.926   19.543   88.623   9.2188   70.331   12.583 18.29247 15.59893 
1 1 1    8  -41    7 o   31.745   10.126   12.472   8.3079   10.771   11.314   14.462   12.238   31.482   11.722   34.700   12.295 -3.218061 16.98692 
1 1 1    8  -41    8 o   22.794   10.392  -5.4373   12.001  -5.4373   12.001   0.0000   0.0000   22.794   10.392  ?   ?  0.000000 10.39152 
1 1 1    8  -41    9 f   36.462   10.400   17.080   9.1183   8.0206   15.442   21.930   11.298   32.101   13.156   40.886   11.548 -8.784473 17.50561 
1 1 1    8  -41   10 o   26.168   9.9725   6.6192   8.2964   9.7974   13.464   4.6736   10.534   31.904   12.553   26.566   10.874 5.338045 16.60795 
1 1 1    8  -41   12 o   44.922   13.801   27.738   15.580   27.738   15.580   0.0000   0.0000   44.922   13.801  ?   ?  0.000000 13.80055 
1 1 1    8  -41   13 o   66.147   7.8988   53.587   11.741   43.268   17.863   61.436   15.579   55.712   14.004   69.581   10.058 -13.86955 17.24199 
1 1 1    8  -41   14 o   73.853   7.6754   66.522   12.805   68.301   19.102   65.069   17.257   71.920   12.009   70.929   10.967 0.9913483 16.26314 
1 1 1    8  -41   15 o   41.689   10.394   22.759   9.8992   28.431   15.647   18.973   12.783   45.112   13.824   37.912   12.594 7.199608 18.70078 
1 1 1    8  -41   16 o   73.926   10.039   69.714   16.574   0.0000   0.0000   69.714   16.574  ?   ?    73.926   10.039 0.000000 10.03882 
1 1 1    8  -41   17 o   36.755   13.831   16.800   15.839   0.0000   0.0000   16.800   15.839  ?   ?    36.755   13.831 0.000000 13.83084 
1 1 1    8  -41   18 o   56.253   9.9029   40.857   12.304   26.843   17.038   56.131   17.788   43.341   14.543   64.139   12.547 -20.79847 19.20726 
1 1 1    8  -41   19 o   27.705   10.732   7.7932   9.7171   22.471   14.591  -3.9046   13.026   40.147   13.458   23.985   10.892 16.16257 17.31311 
1 1 1    8  -41   20 o   17.862   8.4809  -9.5488   9.3904  -3.6976   12.848 -16.2599   13.759   23.812   10.815   20.548   9.8919 3.263493 14.65640 
1 1 1    8  -41   21 o   28.499   11.122   8.5356   10.497  -3.7271   14.537   21.898   15.175   25.137   11.451   39.246   13.708 -14.10939 17.86127 
1 1 1    8  -41   22 o   49.409   14.209   37.099   16.953   37.099   16.953   0.0000   0.0000   49.409   14.209  ?   ?  0.000000 14.20911 
1 1 1    8  -41   23 o   62.006   13.520   56.807   18.675   56.807   18.675   0.0000   0.0000   62.006   13.520  ?   ?  0.000000 13.51976 
1 1 1    8  -41   24 o   43.463   14.588   30.067   17.145   30.067   17.145   0.0000   0.0000   43.463   14.588  ?   ?  0.000000 14.58838 
1 1 1    8  -40    0 o  133.894   7.4809  213.786   22.871  209.330   31.331  218.870   33.463  129.987   10.606  132.444   11.124 -2.456299 15.36991 
1 1 1    8  -40    2 o   38.164   9.6050   18.368   8.3958   11.440   16.597   20.750   9.7330   35.112   13.899   40.368   10.440 -5.256260 17.38324 
1 1 1    8  -40    3 o   34.095   10.047   14.529   8.3843   1.9302   14.677   20.632   10.215   28.850   12.379   40.188   10.840 -11.33869 16.45461 
1 1 1    8  -40    4 o   29.811   10.611   9.8820   9.1244  -3.5161   16.764   15.522   10.876   28.248   12.632   35.486   11.609 -7.238520 17.15634 
1 1 1    8  -40    5 o   82.493   7.0192   81.050   13.148   85.330   18.078   76.245   19.156   83.317   9.6430   77.914   11.033 5.402435 14.65338 
1 1 1    8  -40    6 o   35.700   12.327   15.318   12.255   0.0000   0.0000   15.318   12.255  ?   ?    35.700   12.327 0.000000 12.32737 
1 1 1    8  -40    7 o   77.147   9.7176   73.427   16.806   73.427   16.806   0.0000   0.0000   77.147   9.7176  ?   ?  0.000000 9.717622 
1 1 1    8  -40    8 o   0.0000   0.0000 -23.4141   5.6216   0.0000   0.0000 -23.4141   5.6216  ?   ?    0.0000   0.0000 0.000000 0.000000 
1 1 1    8  -40    9 f   73.359   7.7532   64.863   12.842   60.478   19.762   68.068   16.895   67.847   13.181   73.877   10.252 -6.029503 16.69803 
1 1 1    8  -40   10 f   34.606   11.880   14.458   11.375   0.0000   0.0000   14.458   11.375  ?   ?    34.606   11.880 0.000000 11.87954 
1 1 1    8  -40   11 o   31.616   10.268   12.192   8.5164   1.6766   13.847   18.588   10.801   27.892   11.997   38.074   11.449 -10.18175 16.58301 
1 1 1    8  -40   12 o   26.478   9.9134   7.0116   8.1153  -0.4232   13.421   11.297   10.189   26.471   11.593   31.416   11.209 -4.945568 16.12600 
1 1 1    8  -40   13 o   43.718   13.728   25.589   15.322   25.589   15.322   0.0000   0.0000   43.718   13.728  ?   ?  0.000000 13.72758 
1 1 1    8  -40   14 o  121.396   6.8874  175.880   19.089  170.327   27.647  180.938   26.388  116.517   10.462  120.929   9.5973 -4.412102 14.19714 
1 1 1    8  -40   15 o   22.978   9.3074   3.4770   7.6210 -15.6139   13.494   12.417   9.2346   20.840   9.9699   31.863   10.707 -11.02347 14.62969 
1 1 1    8  -40   16 o   55.527   9.6917   39.073   11.888   50.001   17.019   28.659   16.614   61.167   12.558   45.488   14.296 15.67916 19.02820 
1 1 1    8  -40   17 o   66.489   13.295   60.108   19.556   0.0000   0.0000   60.108   19.556  ?   ?    66.489   13.295 0.000000 13.29522 
1 1 1    8  -40   18 o   62.221   13.635   53.574   18.910   0.0000   0.0000   53.574   18.910  ?   ?    62.221   13.635 0.000000 13.63482 
1 1 1    8  -40   19 o   88.758   7.4800   95.890   15.078   92.158   20.220  100.564   22.631   84.558   10.668   87.566   11.555 -3.007973 15.72686 
1 1 1    8  -40   20 o   29.126   10.728   9.6110   9.4326   10.878   12.121   7.6657   15.020   31.430   12.035   31.067   12.878 0.3623676 17.62607 
1 1 1    8  -40   21 o   27.391   10.627   7.4540   9.5400   0.4571   14.663   12.589   12.562   27.260   12.022   32.721   12.316 -5.460714 17.21114 
1 1 1    8  -40   22 o   91.648   7.7081  103.349   16.045   89.844   22.242  118.001   23.167   81.341   12.313   94.944   10.838 -13.60264 16.40301 
1 1 1    8  -40   23 o   21.952   9.7776  -1.4551   9.9397  -0.0001   13.951  -2.9549   14.165   26.248   11.644   25.196   11.409 1.051830 16.30128 
1 1 1    8  -40   24 o   33.644   12.541   14.522   12.960   14.522   12.960   0.0000   0.0000   33.644   12.541  ?   ?  0.000000 12.54147 
1 1 1    8  -40   25 o   39.164   13.827   22.676   15.468   22.676   15.468   0.0000   0.0000   39.164   13.827  ?   ?  0.000000 13.82706 
1 1 1    8  -39    0 o   48.729   11.399   30.253   12.506   31.092   17.760   29.428   17.613   48.584   14.697   47.401   14.692 1.183289 20.78143 
1 1 1    8  -39    1 o   76.349   7.8765   69.781   13.588   89.095   21.172   56.253   17.719   84.680   11.179   66.601   12.049 18.07870 16.43613 
1 1 1    8  -39    2 o   19.996   9.5665 -15.6043   12.428 -15.6043   12.428   0.0000   0.0000   19.996   9.5665  ?   ?  0.000000 9.566547 
1 1 1    8  -39    3 o  101.271   9.4228  124.168   21.625  124.168   21.625   0.0000   0.0000  101.271   9.4228  ?   ?  0.000000 9.422808 
1 1 1    8  -39    4 o   29.434   9.2575   10.365   6.9656   17.898   9.5385   1.7584   10.196   37.787   10.589   24.835   10.474 12.95184 14.89386 
1 1 1    8  -39    5 o   45.524   8.7842   25.495   8.8352   18.876   11.674   34.369   13.517   38.845   11.948   51.972   11.636 -13.12619 16.67785 
1 1 1    8  -39    6 o   36.424   11.421   16.360   10.610   16.360   10.610   0.0000   0.0000   36.424   11.421  ?   ?  0.000000 11.42134 
1 1 1    8  -39    7 o   92.178   10.089  103.861   20.972   0.0000   0.0000  103.861   20.972  ?   ?    92.178   10.089 0.000000 10.08942 
1 1 1    8  -39    8 o   21.059   9.4093  -3.0440   9.2806   0.0000   0.0000  -3.0440   9.2806  ?   ?    21.059   9.4093 0.000000 9.409333 
1 1 1    8  -39    9 o  131.326   6.7023  203.238   20.111  182.020   28.189  225.233   28.701  122.120   10.161  136.638   9.2166 -14.51810 13.71837 
1 1 1    8  -39   10 o   74.942   7.3780   66.996   12.511   82.369   19.338   55.929   16.408   81.597   10.587   66.782   11.108 14.81450 15.34520 
1 1 1    8  -39   11 o   86.726   7.1802   89.431   14.147   99.956   20.911   80.548   19.211   90.073   10.313   80.566   10.663 9.506393 14.83460 
1 1 1    8  -39   12 o   49.889   8.9571   30.723   9.8675   5.3755   15.464   48.133   12.816   31.261   13.021   62.617   9.2024 -31.35539 15.94486 
1 1 1    8  -39   13 o   83.281   7.3399   82.827   13.870   98.066   20.701   70.414   18.684   89.006   10.338   74.759   11.250 14.24636 15.27856 
1 1 1    8  -39   14 o   47.655   13.913   30.316   16.142   30.316   16.142   0.0000   0.0000   47.655   13.913  ?   ?  0.000000 13.91273 
1 1 1    8  -39   15 o   69.302   12.183   62.020   18.649   62.020   18.649   0.0000   0.0000   69.302   12.183  ?   ?  0.000000 12.18283 
1 1 1    8  -39   16 o   41.642   10.751   22.345   10.333   23.995   15.702   21.085   13.723   42.686   13.948   40.338   13.028 2.347721 19.08622 
1 1 1    8  -39   17 o   81.408   7.9658   80.327   14.676   71.738   20.382   89.574   21.149   74.140   12.432   83.838   11.291 -9.697472 16.79370 
1 1 1    8  -39   18 o   67.269   8.7755   55.862   13.211   73.218   18.410   37.441   18.967   75.777   10.912   51.591   15.087 24.18590 18.61967 
1 1 1    8  -39   19 o   30.204   12.657   5.5335   14.741   0.0000   0.0000   5.5335   14.741  ?   ?    30.204   12.657 0.000000 12.65677 
1 1 1    8  -39   20 o   35.509   11.189   16.300   10.171   11.558   13.173   23.301   16.005   32.681   12.538   41.497   14.095 -8.816151 18.86451 
1 1 1    8  -39   21 o  101.209   7.4438  124.266   17.150  147.938   23.969   99.432   24.550  108.405   9.7489   86.021   12.842 22.38395 16.12317 
1 1 1    8  -39   22 o   48.701   10.079   30.847   10.882   10.851   16.299   46.929   14.617   33.471   13.592   59.686   11.091 -26.21469 17.54279 
1 1 1    8  -39   23 o   47.320   9.3461   28.805   9.7786   16.872   14.110   39.832   13.564   36.211   13.156   54.679   11.198 -18.46778 17.27649 
1 1 1    8  -39   24 o   43.698   10.518   25.424   10.408   33.575   16.402   19.929   13.468   48.094   14.020   38.217   12.930 9.877163 19.07178 
1 1 1    8  -39   25 o   67.954   12.891   64.486   19.347   64.486   19.347   0.0000   0.0000   67.954   12.891  ?   ?  0.000000 12.89090 
1 1 1    8  -39   26 o   25.980   10.929   4.2121   11.056   4.2121   11.056   0.0000   0.0000   25.980   10.929  ?   ?  0.000000 10.92860 
1 1 1    8  -38    0 o   42.791   9.6725   22.702   9.2644   24.968   17.212   21.778   10.993   44.690   14.603   41.651   11.250 3.038410 18.43380 
1 1 1    8  -38    1 o   13.705   6.3517  -3.9255   4.7465  -8.2033   14.821  -3.4366   5.0104   25.117   11.487   14.498   6.6489 10.61869 13.27287 
1 1 1    8  -38    2 o   86.203   6.6047   87.343   12.953   97.986   17.890   75.617   18.778   90.525   8.7287   78.595   10.700 11.93009 13.80833 
1 1 1    8  -38    3 o   41.529   11.244   21.610   10.965   21.610   10.965   0.0000   0.0000   41.529   11.244  ?   ?  0.000000 11.24363 
1 1 1    8  -38    4 o   73.626   10.085   66.003   16.574   66.003   16.574   0.0000   0.0000   73.626   10.085  ?   ?  0.000000 10.08451 
1 1 1    8  -38    5 o   37.751   12.151   17.261   11.943   17.261   11.943   0.0000   0.0000   37.751   12.151  ?   ?  0.000000 12.15087 
1 1 1    8  -38    6 o   59.097   7.6405   41.713   10.109   58.452   14.529   26.004   14.075   69.494   9.3572   45.269   12.924 24.22587 15.95596 
1 1 1    8  -38    7 o   74.750   10.523   68.389   17.534   0.0000   0.0000   68.389   17.534  ?   ?    74.750   10.523 0.000000 10.52347 
1 1 1    8  -38    8 o  132.051   9.7229  209.632   29.227   0.0000   0.0000  209.632   29.227  ?   ?   132.051   9.7229 0.000000 9.722910 
1 1 1    8  -38    9 o   95.740   9.7463  110.759   21.093   0.0000   0.0000  110.759   21.093  ?   ?    95.740   9.7463 0.000000 9.746289 
1 1 1    8  -38   10 o   67.423   7.2771   54.011   11.070   38.423   15.326   71.012   16.006   54.901   12.464   76.629   9.3015 -21.72821 15.55181 
1 1 1    8  -38   11 o   39.141   9.4700   19.037   8.4042   12.403   11.691   26.130   12.089   33.574   12.004   45.404   11.580 -11.82990 16.67913 
1 1 1    8  -38   12 o   20.397   8.8775  -0.8498   7.7647   0.8080   13.362  -1.6951   9.5410   27.458   11.797   22.141   9.7334 5.316845 15.29410 
1 1 1    8  -38   13 f   42.454   10.125   22.594   9.7153   25.296   15.639   20.896   12.398   44.458   13.855   40.699   12.272 3.759220 18.50880 
1 1 1    8  -38   14 o  102.326   9.6173  127.094   22.295   0.0000   0.0000  127.094   22.295  ?   ?   102.326   9.6173 0.000000 9.617284 
1 1 1    8  -38   15 f  122.405   10.126  182.933   28.160  182.933   28.160   0.0000   0.0000  122.405   10.126  ?   ?  0.000000 10.12606 
1 1 1    8  -38   16 o   55.229   13.675   40.282   17.222   40.282   17.222   0.0000   0.0000   55.229   13.675  ?   ?  0.000000 13.67518 
1 1 1    8  -38   17 o   29.963   11.260   9.0274   10.490   24.136   14.520  -7.4709   15.173   43.110   13.337   25.401   11.620 17.70884 17.68844 
1 1 1    8  -38   18 o   27.770   10.979   6.3113   10.344   6.4083   14.562   6.2126   14.695   31.007   12.749   30.994   12.782 0.1252747E-01 18.05317 
1 1 1    8  -38   19 o   94.061   7.5282  106.180   16.098   89.654   22.562  123.317   22.975   83.484   12.145   99.612   10.205 -16.12783 15.86313 
1 1 1    8  -38   20 o  130.266   10.383  211.751   30.749   0.0000   0.0000  211.751   30.749  ?   ?   130.266   10.383 0.000000 10.38256 
1 1 1    8  -38   21 o   26.007   11.194   1.3683   12.073   0.0000   0.0000   1.3683   12.073  ?   ?    26.007   11.194 0.000000 11.19414 
1 1 1    8  -38   22 o   59.319   8.9706   43.951   11.818   71.438   18.227   24.013   15.523   74.503   11.002   42.109   13.874 32.39423 17.70711 
1 1 1    8  -38   23 o   27.941   10.088   8.8135   8.2789  -0.8953   12.307   16.839   11.189   24.893   10.994   36.009   11.774 -11.11563 16.10941 
1 1 1    8  -38   24 f   81.954   7.5277   81.958   13.985  101.613   20.849   65.880   18.856   88.986   10.417   70.141   12.168 18.84473 16.01794 
1 1 1    8  -38   25 o   61.302   7.6792   46.356   10.556   32.808   14.324   62.459   15.616   48.552   12.719   69.646   10.073 -21.09449 16.22467 
1 1 1    8  -38   26 o   55.517   12.183   42.300   15.079   42.300   15.079   0.0000   0.0000   55.517   12.183  ?   ?  0.000000 12.18328 
1 1 1    8  -38   27 f   24.730   10.665   1.8561   11.000   1.8561   11.000   0.0000   0.0000   24.730   10.665  ?   ?  0.000000 10.66523 
1 1 1    8  -37    0 o   25.206   9.3747   5.9537   7.2335   11.613   11.744   2.4945   9.1820   33.248   12.013   24.436   10.093 8.811686 15.69025 
1 1 1    8  -37    1 o   42.951   8.1047   22.337   7.6876   12.475   11.387   30.597   10.421   33.745   11.868   50.080   9.4231 -16.33489 15.15384 
1 1 1    8  -37    2 o   57.774   7.3486   39.623   9.5128   43.916   13.187   34.965   13.736   60.087   9.9194   52.958   11.633 7.129250 15.28783 
1 1 1    8  -37    3 o  110.637   6.5519  143.025   16.543  153.791   22.822  131.104   24.015  113.884   8.8100  104.523   10.150 9.360344 13.44010 
1 1 1    8  -37    4 o   12.082   5.9687 -13.3404   6.0291 -13.3404   6.0291   0.0000   0.0000   12.082   5.9687  ?   ?  0.000000 5.968718 
1 1 1    8  -37    5 o   27.217   10.601   5.8402   9.5207   5.8402   9.5207   0.0000   0.0000   27.217   10.601  ?   ?  0.000000 10.60059 
1 1 1    8  -37    6 o   75.939   10.064   69.623   17.090   0.0000   0.0000   69.623   17.090  ?   ?    75.939   10.064 0.000000 10.06450 
1 1 1    8  -37    7 o   77.807   7.0061   71.202   12.363   60.539   16.779   83.866   18.286   70.481   10.722   83.570   9.7264 -13.08920 14.47641 
1 1 1    8  -37    8 o   74.662   6.9298   65.585   11.726   67.652   16.224   63.324   16.966   74.958   9.6660   72.152   10.571 2.806816 14.32408 
1 1 1    8  -37    9 o   54.884   7.9970   36.060   9.7662   39.360   13.629   32.577   14.001   56.462   10.925   50.921   12.162 5.540947 16.34804 
1 1 1    8  -37   10 f   62.382   10.953   47.891   15.092   0.0000   0.0000   47.891   15.092  ?   ?    62.382   10.953 0.000000 10.95259 
1 1 1    8  -37   11 o   83.548   6.7631   82.003   12.843   95.260   17.963   68.142   18.369   89.336   8.8889   74.572   11.081 14.76372 14.20583 
1 1 1    8  -37   12 o  110.843   6.5622  143.863   16.600  134.131   23.269  153.950   23.689  105.697   9.7117  113.557   9.1779 -7.859787 13.36228 
1 1 1    8  -37   13 o   55.950   9.0610   38.011   11.225   46.234   17.868   32.650   14.427   60.192   13.304   50.711   12.493 9.481403 18.24965 
1 1 1    8  -37   14 o  150.098   6.9068  264.423   23.702  272.169   34.259  257.310   32.827  150.391   9.9936  146.315   9.8441 4.075760 14.02779 
1 1 1    8  -37   15 o  104.752   7.3005  129.566   17.422  145.982   24.334  112.306   24.953  109.998   9.7511   95.357   11.657 14.64088 15.19755 
1 1 1    8  -37   16 o  123.709   7.0861  180.403   20.012  186.018   28.076  174.603   28.532  123.984   9.9617  119.752   10.499 4.232857 14.47306 
1 1 1    8  -37   17 o   70.779   12.327   63.437   19.275   63.437   19.275   0.0000   0.0000   70.779   12.327  ?   ?  0.000000 12.32666 
1 1 1    8  -37   18 o   88.259   7.7286   92.939   15.480   82.041   21.625  104.391   22.168   80.675   12.063   91.989   10.713 -11.31387 16.13276 
1 1 1    8  -37   19 o  131.038   6.9341  203.025   20.756  223.097   29.779  184.061   28.945  135.480   9.6513  122.434   10.411 13.04591 14.19653 
1 1 1    8  -37   20 o   78.660   8.1263   74.599   14.443   67.810   20.267   81.605   20.588   72.531   12.649   80.440   11.491 -7.908936 17.08856 
1 1 1    8  -37   21 o   63.738   11.008   51.529   15.503   0.0000   0.0000   51.529   15.503  ?   ?    63.738   11.008 0.000000 11.00823 
1 1 1    8  -37   22 o   46.611   12.516   28.798   13.655   0.0000   0.0000   28.798   13.655  ?   ?    46.611   12.516 0.000000 12.51603 
1 1 1    8  -37   23 o   34.847   10.202   15.474   8.6685   14.461   15.228   15.959   10.543   35.784   13.540   35.475   11.417 0.3090172 17.71095 
1 1 1    8  -37   24 o   52.102   8.7517   33.900   10.083   46.124   14.414   22.189   14.109   59.722   10.931   40.779   13.214 18.94308 17.14921 
1 1 1    8  -37   25 o   25.006   9.6847   5.7692   7.9120  -4.0284   11.514   14.533   10.890   22.700   10.281   33.993   11.625 -11.29313 15.51920 
1 1 1    8  -37   26 o   34.408   9.2906   15.268   7.4985   9.9386   10.678   20.453   10.533   30.070   11.347   39.168   11.180 -9.097733 15.92925 
1 1 1    8  -37   27 o   35.896   12.509   16.872   12.632   16.872   12.632   0.0000   0.0000   35.896   12.509  ?   ?  0.000000 12.50873 
1 1 1    8  -37   28 o   19.502   9.1061  -7.3655   10.047  -7.3655   10.047   0.0000   0.0000   19.502   9.1061  ?   ?  0.000000 9.106119 
1 1 1    8  -36    0 f   92.275   6.5027   99.371   13.667   97.023   18.782  102.014   19.926   90.374   9.1934   92.575   9.5249 -2.200348 13.23791 
1 1 1    8  -36    1 o  108.302   6.6054  136.737   16.322  142.833   22.646  130.148   23.544  109.899   9.0695  104.548   9.9432 5.351486 13.45824 
1 1 1    8  -36    2 o   55.149   10.612   37.155   12.930   37.155   12.930   0.0000   0.0000   55.149   10.612  ?   ?  0.000000 10.61225 
1 1 1    8  -36    3 o   77.687   6.9414   70.714   12.232   53.561   16.440   91.990   18.308   66.302   11.216   88.025   9.2091 -21.72276 14.51189 
1 1 1    8  -36    4 o   20.598   8.4220   1.8923   6.3101   0.6996   8.8525   3.1242   8.9970   22.970   9.7266   24.786   10.086 -1.815895 14.01182 
1 1 1    8  -36    5 o  127.671   9.5713  192.924   27.809   0.0000   0.0000  192.924   27.809  ?   ?   127.671   9.5713 0.000000 9.571306 
1 1 1    8  -36    6 o   58.743   11.455   42.370   14.872   42.370   14.872   0.0000   0.0000   58.743   11.455  ?   ?  0.000000 11.45496 
1 1 1    8  -36    7 o   48.561   14.221   29.348   16.842   0.0000   0.0000   29.348   16.842  ?   ?    48.561   14.221 0.000000 14.22093 
1 1 1    8  -36    8 o   78.863   7.3758   73.075   13.180   79.808   17.912   65.126   19.463   81.733   9.7521   72.930   12.063 8.802406 15.51165 
1 1 1    8  -36    9 o  102.384   6.6272  122.289   15.471  128.737   21.519  115.391   22.259  104.274   9.0930   98.346   10.012 5.928146 13.52514 
1 1 1    8  -36   10 o  139.298   6.6255  226.027   21.097  220.533   29.536  231.749   30.144  136.446   9.5020  139.910   9.4538 -3.463943 13.40382 
1 1 1    8  -36   11 o   91.314   9.7492   99.570   20.093   0.0000   0.0000   99.570   20.093  ?   ?    91.314   9.7492 0.000000 9.749165 
1 1 1    8  -36   12 o   51.443   12.044   33.011   13.952   0.0000   0.0000   33.011   13.952  ?   ?    51.443   12.044 0.000000 12.04422 
1 1 1    8  -36   13 o  115.721   6.5398  156.301   17.279  150.936   24.231  161.851   24.646  112.610   9.4739  116.718   9.2874 -4.107735 13.26694 
1 1 1    8  -36   14 o   63.387   8.9594   48.265   12.657   62.125   17.093   31.444   18.831   71.407   10.777   49.852   15.144 21.55531 18.58763 
1 1 1    8  -36   15 o  120.172   7.2179  169.454   19.793  147.426   28.100  191.145   27.884  110.225   11.279  126.515   9.6878 -16.29041 14.86865 
1 1 1    8  -36   16 o   95.712   7.6470  108.170   16.639  110.023   23.619  106.344   23.445   95.069   11.042   93.384   11.173 1.684479 15.70905 
1 1 1    8  -36   17 o  120.956   7.1888  172.067   19.843  156.195   27.890  188.340   28.240  113.391   10.862  125.160   9.9234 -11.76898 14.71224 
1 1 1    8  -36   18 o  124.071   10.173  186.066   28.681  186.066   28.681   0.0000   0.0000  124.071   10.173  ?   ?  0.000000 10.17298 
1 1 1    8  -36   19 o   67.229   12.857   57.541   19.093   57.541   19.093   0.0000   0.0000   67.229   12.857  ?   ?  0.000000 12.85710 
1 1 1    8  -36   20 o   36.536   10.512   16.637   9.2762   31.773   16.307   9.3973   11.279   49.339   13.853   30.961   11.667 18.37840 18.11093 
1 1 1    8  -36   21 o  136.322   6.8709  219.340   21.403  239.362   31.047  201.206   29.546  140.450   9.7022  128.411   10.119 12.03932 14.01858 
1 1 1    8  -36   22 o  118.006   6.5643  164.354   17.688  171.349   25.497  157.864   24.558  118.702   9.4476  113.879   9.4934 4.823120 13.39332 
1 1 1    8  -36   23 o   86.324   9.9519   92.032   19.334   0.0000   0.0000   92.032   19.334  ?   ?    86.324   9.9519 0.000000 9.951904 
1 1 1    8  -36   24 o   28.545   9.8245   9.4165   7.7817  -2.1718   10.440   23.901   11.672   22.677   10.065   42.827   11.603 -20.15026 15.36045 
1 1 1    8  -36   25 o  104.680   6.7831  130.730   16.190  129.707   22.751  131.780   23.045  102.112   9.8407  102.888   9.8921 -0.7763214 13.95324 
1 1 1    8  -36   26 o   27.540   10.034   8.3003   8.2155   18.200   11.989  -0.4644   11.281   37.441   12.184   24.238   10.622 13.20274 16.16401 
1 1 1    8  -36   27 f   17.880   7.9852  -1.9858   6.6759  -3.1373   8.8578  -0.4717   10.157   20.125   9.0758   22.988   10.076 -2.862789 13.56102 
1 1 1    8  -36   28 f   25.543   10.256   5.2689   9.1654   0.0000   0.0000   5.2689   9.1654  ?   ?    25.543   10.256 0.000000 10.25620 
1 1 1    8  -36   29 o   46.755   12.768   30.621   14.068   30.621   14.068   0.0000   0.0000   46.755   12.768  ?   ?  0.000000 12.76774 
1 1 1    8  -36   30 o   30.691   11.992   10.155   12.215   10.155   12.215   0.0000   0.0000   30.691   11.992  ?   ?  0.000000 11.99193 
1 1 1    8  -35    0 o   54.654   11.353   36.579   13.759   0.0000   0.0000   36.579   13.759  ?   ?    54.654   11.353 0.000000 11.35344 
1 1 1    8  -35    1 o   96.936   9.3885  111.021   20.602  111.021   20.602   0.0000   0.0000   96.936   9.3885  ?   ?  0.000000 9.388487 
1 1 1    8  -35    2 o  128.598   6.6344  192.070   19.492  172.929   26.543  214.476   28.718  121.115   9.6393  135.070   9.3320 -13.95509 13.41654 
1 1 1    8  -35    3 o   85.711   6.7016   85.605   13.063   82.516   18.000   89.042   18.987   83.429   9.5856   86.664   9.7245 -3.234573 13.65468 
1 1 1    8  -35    4 o  101.362   9.5783  121.289   21.993   0.0000   0.0000  121.289   21.993  ?   ?   101.362   9.5783 0.000000 9.578290 
1 1 1    8  -35    5 o   93.213   6.6996  101.132   14.220  101.264   20.097  100.999   20.125   92.538   9.6133   92.407   9.6419 0.1310196 13.61544 
1 1 1    8  -35    6 o   75.906   6.8688   67.293   11.823   51.823   16.468   83.750   16.985   65.393   11.400   84.255   8.9294 -18.86233 14.48048 
1 1 1    8  -35    7 o  104.261   9.5387  128.244   22.546  128.244   22.546   0.0000   0.0000  104.261   9.5387  ?   ?  0.000000 9.538725 
1 1 1    8  -35    8 o   45.784   11.842   25.743   12.521   25.743   12.521   0.0000   0.0000   45.784   11.842  ?   ?  0.000000 11.84164 
1 1 1    8  -35    9 o  126.535   6.6741  186.004   19.291  152.373   26.486  224.005   28.155  113.416   10.299  138.191   8.9352 -24.77486 13.63495 
1 1 1    8  -35   10 f   53.217   8.1890   33.729   9.6706   21.978   13.429   46.384   13.937   42.608   12.756   62.081   10.143 -19.47327 16.29679 
1 1 1    8  -35   11 o   34.181   9.9642   14.017   8.2850   20.757   11.412   6.5058   12.047   41.247   11.591   30.097   11.864 11.15048 16.58647 
1 1 1    8  -35   12 o   44.436   12.389   24.280   13.092   0.0000   0.0000   24.280   13.092  ?   ?    44.436   12.389 0.000000 12.38873 
1 1 1    8  -35   13 o   73.417   11.197   65.251   18.250   0.0000   0.0000   65.251   18.250  ?   ?    73.417   11.197 0.000000 11.19702 
1 1 1    8  -35   14 o   57.293   9.0964   39.422   11.549   36.450   14.709   44.199   18.647   54.225   12.136   59.303   13.951 -5.077454 18.49098 
1 1 1    8  -35   15 o  200.469   7.3093  469.011   33.534  441.953   46.546  498.213   48.355  192.721   10.576  204.821   10.332 -12.09959 14.78508 
1 1 1    8  -35   16 f  130.984   7.2011  200.652   21.540  194.997   30.606  206.200   30.320  127.677   10.551  131.524   10.134 -3.847168 14.62929 
1 1 1    8  -35   17 o   74.211   8.8219   65.708   14.715   54.343   21.235   76.206   20.409   65.304   14.557   78.936   11.627 -13.63153 18.62980 
1 1 1    8  -35   18 o   67.523   9.3579   54.914   14.096   57.741   20.165   52.213   19.713   67.669   13.473   64.136   13.816 3.532761 19.29768 
1 1 1    8  -35   19 o   98.260   10.098  116.318   22.423  116.318   22.423   0.0000   0.0000   98.260   10.098  ?   ?  0.000000 10.09801 
1 1 1    8  -35   21 o   40.711   9.5811   20.577   8.7919   28.969   13.737   14.754   11.442   47.654   12.443   35.411   11.918 12.24219 17.22946 
1 1 1    8  -35   22 f   71.355   7.3783   60.591   11.895   62.715   17.010   58.559   16.641   71.207   10.755   68.681   10.936 2.525681 15.33839 
1 1 1    8  -35   23 o   51.889   8.8511   33.005   10.151   40.545   14.636   26.015   14.091   56.454   11.694   44.881   12.969 11.57327 17.46280 
1 1 1    8  -35   25 o   62.508   7.5051   47.057   10.540   52.985   14.392   40.200   15.478   65.275   9.9304   55.485   12.473 9.789837 15.94317 
1 1 1    8  -35   26 o   37.175   10.273   17.635   9.0452   38.277   12.987  -1.8148   12.606   54.749   10.731   25.080   11.100 29.66875 15.43876 
1 1 1    8  -35   27 o   44.751   12.422   26.725   13.194   0.0000   0.0000   26.725   13.194  ?   ?    44.751   12.422 0.000000 12.42211 
1 1 1    8  -35   28 o   68.846   7.2664   57.424   11.296   53.837   16.778   60.397   15.276   63.918   11.887   69.094   9.9293 -5.175591 15.48880 
1 1 1    8  -35   29 o   98.863   6.8972  117.752   15.534  129.437   21.991  106.117   21.945  101.468   9.5670   90.780   10.753 10.68811 14.39320 
1 1 1    8  -35   30 o   99.799   9.9897  127.131   22.548  127.131   22.548   0.0000   0.0000   99.799   9.9897  ?   ?  0.000000 9.989666 
1 1 1    8  -34    0 o  142.205   9.2162  236.648   29.883  236.648   29.883   0.0000   0.0000  142.205   9.2162  ?   ?  0.000000 9.216225 
1 1 1    8  -34    1 o   55.154   11.123   36.903   13.578   0.0000   0.0000   36.903   13.578  ?   ?    55.154   11.123 0.000000 11.12350 
1 1 1    8  -34    2 o  255.465   11.716  768.818   68.430   0.0000   0.0000  768.818   68.430  ?   ?   255.465   11.716 0.000000 11.71578 
1 1 1    8  -34    3 o  144.529   9.7415  244.663   32.088   0.0000   0.0000  244.663   32.088  ?   ?   144.529   9.7415 0.000000 9.741549 
1 1 1    8  -34    4 f  121.768   6.5786  171.782   18.296  147.726   25.087  199.113   26.740  112.127   9.8600  130.546   8.9900 -18.41898 13.34315 
1 1 1    8  -34    5 o  107.265   6.5197  133.376   15.956  129.884   22.192  137.113   22.958  105.238   9.2943  108.133   9.3533 -2.894791 13.18588 
1 1 1    8  -34    6 o  175.148   6.9209  355.218   27.734  375.187   38.659  334.043   39.809  179.240   9.4418  168.786   10.338 10.45456 14.00078 
1 1 1    8  -34    7 o   62.012   7.9481   45.287   11.040   46.087   14.526   44.193   16.986   61.958   10.608   60.145   12.718 1.813145 16.56118 
1 1 1    8  -34    8 o  129.715   9.2402  196.856   27.297  196.856   27.297   0.0000   0.0000  129.715   9.2402  ?   ?  0.000000 9.240162 
1 1 1    8  -34    9 o  199.136   10.131  464.484   46.096  464.484   46.096   0.0000   0.0000  199.136   10.131  ?   ?  0.000000 10.13085 
1 1 1    8  -34   10 o  209.337   7.3540  508.184   35.237  522.776   49.492  493.185   50.180  211.180   10.254  204.890   10.721 6.289154 14.83484 
1 1 1    8  -34   11 o  108.146   6.7665  135.804   16.691  118.357   22.875  155.672   24.410  100.117   10.105  115.179   9.3245 -15.06234 13.74963 
1 1 1    8  -34   12 o  144.181   6.6093  240.947   21.787  257.969   30.719  223.717   30.906  148.485   9.0678  137.987   9.8347 10.49794 13.37708 
1 1 1    8  -34   13 o   25.645   10.700   1.8481   10.466   1.8481   10.466   0.0000   0.0000   25.645   10.700  ?   ?  0.000000 10.69962 
1 1 1    8  -34   14 o  205.878   10.661  499.826   50.145   0.0000   0.0000  499.826   50.145  ?   ?   205.878   10.661 0.000000 10.66099 
1 1 1    8  -34   15 o   97.456   7.1420  110.794   15.845  100.326   21.017  124.579   24.118   91.887   10.146  102.411   10.418 -10.52437 14.54242 
1 1 1    8  -34   16 o  114.985   6.9502  154.007   18.235  129.477   24.506  184.438   27.295  104.346   10.382  125.006   9.5981 -20.66036 14.13922 
1 1 1    8  -34   17 o  106.063   7.0912  131.329   17.143  167.811   26.607  105.437   22.415  119.009   9.8405   93.896   10.599 25.11340 14.46259 
1 1 1    8  -34   18 o  114.447   6.9473  152.887   18.141  166.226   27.969  143.200   23.835  118.054   10.442  109.865   9.5586 8.188217 14.15660 
1 1 1    8  -34   19 o   45.877   10.651   25.979   10.986   16.654   18.369   31.173   13.708   40.285   14.948   49.994   12.094 -9.708870 19.22731 
1 1 1    8  -34   20 o   68.145   7.7029   55.015   11.823   54.936   16.934   55.090   16.514   66.842   11.463   67.061   11.132 -0.2189102 15.97911 
1 1 1    8  -34   21 o  100.015   9.8329  120.016   22.254  120.016   22.254   0.0000   0.0000  100.015   9.8329  ?   ?  0.000000 9.832943 
1 1 1    8  -34   22 o   34.990   10.452   14.932   9.0240   13.937   13.087   15.835   12.460   35.610   12.704   36.804   12.436 -1.194363 17.77796 
1 1 1    8  -34   23 o  112.696   9.6313  152.886   24.644  152.886   24.644   0.0000   0.0000  112.696   9.6313  ?   ?  0.000000 9.631348 
1 1 1    8  -34   24 o   37.302   9.9398   17.352   8.6528   32.660   13.413   6.4404   11.324   50.677   11.771   28.937   11.473 21.73982 16.43732 
1 1 1    8  -34   25 o   59.667   10.649   44.484   14.031   0.0000   0.0000   44.484   14.031  ?   ?    59.667   10.649 0.000000 10.64879 
1 1 1    8  -34   26 o  111.130   9.6292  150.649   24.289   0.0000   0.0000  150.649   24.289  ?   ?   111.130   9.6292 0.000000 9.629180 
1 1 1    8  -34   27 o   72.176   7.0579   62.265   11.529   65.634   15.908   58.538   16.732   72.810   9.7773   67.984   11.120 4.826195 14.80732 
1 1 1    8  -34   28 o   66.004   7.2841   52.498   10.839   56.430   14.888   48.063   15.809   67.103   9.9818   60.860   11.757 6.243385 15.42284 
1 1 1    8  -34   29 o   30.797   9.7607   11.766   7.7297   22.541   10.510  -0.9308   11.408   41.546   10.901   24.171   10.634 17.37504 15.22846 
1 1 1    8  -34   30 o   31.802   9.8167   12.807   7.8721   31.263   10.928  -7.1008   11.350   49.258   10.019   21.270   9.8450 27.98746 14.04651 
1 1 1    8  -34   31 o   23.430   9.9734   1.8054   9.3909   1.8054   9.3909   0.0000   0.0000   23.430   9.9734  ?   ?  0.000000 9.973406 
1 1 1    8  -34   32 o   54.946   12.316   41.517   15.129   41.517   15.129   0.0000   0.0000   54.946   12.316  ?   ?  0.000000 12.31613 
1 1 1    8  -33    0 o   68.377   7.2331   54.615   11.166   71.661   15.688   37.112   15.897   78.098   8.9225   55.135   12.821 22.96286 15.61976 
1 1 1    8  -33    1 o  181.973   7.0406  382.978   29.315  391.967   40.629  373.216   42.340  183.372   9.6995  178.703   10.380 4.669144 14.20644 
1 1 1    8  -33    2 o  152.780   9.8107  272.451   34.179   0.0000   0.0000  272.451   34.179  ?   ?   152.780   9.8107 0.000000 9.810667 
1 1 1    8  -33    3 o  242.445   11.293  687.821   62.596   0.0000   0.0000  687.821   62.596  ?   ?   242.445   11.293 0.000000 11.29344 
1 1 1    8  -33    4 o  158.159   6.7079  289.119   24.266  275.959   33.749  303.202   34.914  153.835   9.6181  161.314   9.4831 -7.479141 13.50698 
1 1 1    8  -33    5 o  121.583   6.5676  170.993   18.237  162.182   25.141  180.779   26.495  117.836   9.3844  124.454   9.3551 -6.618187 13.25085 
1 1 1    8  -33    6 o  158.676   6.8552  291.115   24.877  265.876   34.420  318.721   35.998  150.881   10.008  165.390   9.5348 -14.50864 13.82263 
1 1 1    8  -33    7 o  162.456   6.8180  305.113   25.335  290.507   35.018  321.155   36.700  157.813   9.7267  165.969   9.6878 -8.155594 13.72821 
1 1 1    8  -33    8 o  110.138   6.7008  140.483   16.839  141.776   22.948  138.975   24.784  110.157   9.1704  108.850   10.046 1.306625 13.60180 
1 1 1    8  -33    9 o   95.165   6.8624  105.085   14.870   97.536   20.233  113.952   21.929   91.067   9.8482   98.512   9.8420 -7.445198 13.92306 
1 1 1    8  -33   10 o  329.572   13.150  1280.66   99.150  1280.66   99.150   0.0000   0.0000  329.572   13.150  ?   ?  0.000000 13.14968 
1 1 1    8  -33   11 f   73.748   7.5734   63.561   12.622   57.278   16.920   71.446   18.954   69.205   11.035   77.476   10.979 -8.271027 15.56615 
1 1 1    8  -33   12 o   97.826   6.8305  111.075   15.222  106.196   20.621  116.918   22.564   95.063   9.5933   99.687   10.009 -4.623764 13.86412 
1 1 1    8  -33   13 o   55.379   12.950   37.567   16.145   0.0000   0.0000   37.567   16.145  ?   ?    55.379   12.950 0.000000 12.94994 
1 1 1    8  -33   14 o  175.734   7.0083  357.709   28.177  326.083   38.908  392.590   40.861  166.786   10.225  183.234   9.7628 -16.44864 14.13740 
1 1 1    8  -33   15 o   48.462   14.822   28.290   17.997   0.0000   0.0000   28.290   17.997  ?   ?    48.462   14.822 0.000000 14.82202 
1 1 1    8  -33   16 o   64.911   11.165   50.827   16.015   0.0000   0.0000   50.827   16.015  ?   ?    64.911   11.165 0.000000 11.16491 
1 1 1    8  -33   17 o   23.613   9.2610   3.9113   7.3080   1.8920   11.364   5.3353   9.5430   26.621   11.131   27.078   10.594 -0.4566269 15.36637 
1 1 1    8  -33   18 o   25.135   10.113   3.5997   8.9314   3.8303   14.363   3.4544   11.404   30.544   12.620   27.580   11.305 2.963591 16.94324 
1 1 1    8  -33   19 o   37.237   9.9550   16.872   8.6618   15.895   13.797   17.507   11.128   37.884   13.080   38.243   11.647 -0.3594933 17.51383 
1 1 1    8  -33   20 o  159.937   6.7836  297.586   24.815  282.483   35.224  312.470   34.966  154.488   9.9996  162.801   9.4091 -8.312683 13.73035 
1 1 1    8  -33   21 o  139.147   6.6929  225.589   21.287  238.187   30.326  213.354   29.887  141.898   9.3752  134.077   9.7911 7.821274 13.55584 
1 1 1    8  -33   22 o   58.789   11.200   42.571   14.543   42.571   14.543   0.0000   0.0000   58.789   11.200  ?   ?  0.000000 11.19960 
1 1 1    8  -33   23 o  105.984   9.7270  134.462   23.370  134.462   23.370   0.0000   0.0000  105.984   9.7270  ?   ?  0.000000 9.726974 
1 1 1    8  -33   24 o   65.695   7.3843   51.203   10.929   42.314   16.431   58.255   14.635   57.802   12.743   69.426   9.4399 -11.62386 15.85890 
1 1 1    8  -33   25 o   87.094   9.4744   91.561   18.612   0.0000   0.0000   91.561   18.612  ?   ?    87.094   9.4744 0.000000 9.474399 
1 1 1    8  -33   26 o   25.054   10.126   3.8958   8.9989   0.0000   0.0000   3.8958   8.9989  ?   ?    25.054   10.126 0.000000 10.12630 
1 1 1    8  -33   27 o   61.705   11.208   47.973   15.270   0.0000   0.0000   47.973   15.270  ?   ?    61.705   11.208 0.000000 11.20786 
1 1 1    8  -33   28 o   68.484   7.5882   56.346   11.713   84.923   16.987   30.437   16.174   83.511   9.0156   47.873   13.912 35.63749 16.57814 
1 1 1    8  -33   29 o   76.552   6.8440   69.910   11.884   63.024   17.680   75.586   16.051   70.335   11.351   78.494   9.0879 -8.158173 14.54110 
1 1 1    8  -33   30 o   32.063   10.304   12.742   8.5912   22.406   12.719   4.6332   11.651   41.198   12.432   27.523   11.369 13.67517 16.84626 
1 1 1    8  -33   31 o   90.118   6.6537   97.221   13.649   99.477   18.918   94.772   19.712   89.349   9.3756   86.639   10.115 2.709984 13.79156 
1 1 1    8  -33   32 o   44.972   8.3818   25.433   8.3234   23.347   12.016   27.357   11.541   41.563   11.966   45.314   11.179 -3.750923 16.37549 
1 1 1    8  -33   33 o   0.0000   0.0000 -29.9646   7.6355 -29.9646   7.6355   0.0000   0.0000   0.0000   0.0000  ?   ?  0.000000 0.000000 
1 1 1    8  -33   34 o   46.226   12.964   30.306   14.291   30.306   14.291   0.0000   0.0000   46.226   12.964  ?   ?  0.000000 12.96406 
1 1 1    8  -32    0 o  122.445   9.6143  174.893   26.771   0.0000   0.0000  174.893   26.771  ?   ?   122.445   9.6143 0.000000 9.614347 
1 1 1    8  -32    1 o   81.189   6.7183   76.485   12.392   86.186   17.678   67.110   17.377   85.807   9.1266   75.352   10.332 10.45438 13.78537 
1 1 1    8  -32    2 o   91.137   6.6935   96.228   13.887   95.899   18.762   96.626   20.652   90.562   9.1633   90.717   10.102 -0.1556396 13.63848 
1 1 1    8  -32    4 o  225.891   10.889  594.522   56.223   0.0000   0.0000  594.522   56.223  ?   ?   225.891   10.889 0.000000 10.88934 
1 1 1    8  -32    5 o   20.407   8.5165   0.9431   6.6335 -11.1685   9.4853   12.537   9.2804   18.148   8.5891   33.270   10.711 -15.12234 13.72976 
1 1 1    8  -32    6 o  163.228   6.7662  307.612   25.264  309.616   35.042  305.443   36.456  163.215   9.4052  161.996   9.8636 1.218750 13.62895 
1 1 1    8  -32    7 o   87.707   6.9352   89.238   13.831   90.796   18.597   87.310   20.688   88.050   9.3566   86.035   10.721 2.014206 14.23003 
1 1 1    8  -32    8 o  170.657   6.8625  336.319   26.793  287.464   37.118  389.466   38.714  156.985   10.372  183.130   9.2517 -26.14467 13.89874 
1 1 1    8  -32    9 o   70.288   7.5635   57.683   11.996   48.395   16.026   69.517   18.090   63.532   11.423   76.645   10.578 -13.11292 15.56854 
1 1 1    8  -32   10 o  135.400   6.6436  211.839   20.559  194.724   28.354  230.810   29.852  129.217   9.6415  140.820   9.2992 -11.60321 13.39527 
1 1 1    8  -32   11 o   94.564   9.4242  104.695   20.158  104.695   20.158   0.0000   0.0000   94.564   9.4242  ?   ?  0.000000 9.424151 
1 1 1    8  -32   12 o   75.303   10.071   67.013   16.951   67.013   16.951   0.0000   0.0000   75.303   10.071  ?   ?  0.000000 10.07141 
1 1 1    8  -32   13 o   92.784   6.6322   99.789   14.014   95.846   19.918  103.654   19.720   90.329   9.7746   94.087   9.2630 -3.757973 13.46644 
1 1 1    8  -32   14 o   68.009   7.3269   54.040   11.243   59.378   16.109   48.969   15.700   70.733   10.231   63.906   11.120 6.827137 15.11073 
1 1 1    8  -32   15 o  180.040   6.9009  374.868   28.430  374.508   40.145  375.231   40.266  179.146   9.8127  179.313   9.8331 -0.1668854 13.89170 
1 1 1    8  -32   16 o  125.191   9.4141  183.298   26.820   0.0000   0.0000  183.298   26.820  ?   ?   125.191   9.4141 0.000000 9.414110 
1 1 1    8  -32   17 o  158.881   9.5834  295.114   34.743   0.0000   0.0000  295.114   34.743  ?   ?   158.881   9.5834 0.000000 9.583446 
1 1 1    8  -32   18 o   33.046   8.8561   13.141   6.8447   19.822   8.2282  -1.8673   12.333   40.489   9.0884   25.668   11.180 14.82070 14.40786 
1 1 1    8  -32   19 o   75.224   6.5821   65.928   11.236   39.396   15.179   98.098   16.713   56.771   12.037   91.561   8.0443 -34.78920 14.47737 
1 1 1    8  -32   20 o   41.907   10.249   21.410   9.7630  -1.1510   14.297   41.121   13.364   27.980   12.113   58.376   10.366 -30.39602 15.94294 
1 1 1    8  -32   21 o  154.312   9.4703  280.066   33.340  280.066   33.340   0.0000   0.0000  154.312   9.4703  ?   ?  0.000000 9.470257 
1 1 1    8  -32   22 o  168.425   6.7975  329.863   26.191  336.235   36.765  323.296   37.322  168.890   9.5344  165.428   9.8866 3.462585 13.73499 
1 1 1    8  -32   23 o   60.647   11.052   44.980   14.800   44.980   14.800   0.0000   0.0000   60.647   11.052  ?   ?  0.000000 11.05199 
1 1 1    8  -32   25 o   35.540   9.5158   15.512   7.9068   26.086   11.711   6.6543   10.718   45.713   11.252   28.819   11.241 16.89418 15.90526 
1 1 1    8  -32   26 o   50.912   7.9773   31.200   9.0051   37.933   13.223   25.377   12.298   55.298   10.818   44.892   11.798 10.40629 16.00687 
1 1 1    8  -32   27 o   31.951   9.8151   12.345   7.8810   14.178   10.886   10.326   11.424   34.694   11.624   31.845   11.793 2.848866 16.55890 
1 1 1    8  -32   28 o   64.397   10.804   51.655   15.385   0.0000   0.0000   51.655   15.385  ?   ?    64.397   10.804 0.000000 10.80368 
1 1 1    8  -32   29 o   47.235   8.6950   27.486   9.0684   27.281   14.375   27.621   11.687   45.726   13.063   46.510   11.114 -0.7842102 17.15136 
1 1 1    8  -32   30 o  128.554   6.6631  195.615   19.569  186.630   27.735  204.522   27.615  123.243   9.9001  129.495   9.3657 -6.251091 13.62822 
1 1 1    8  -32   31 o  106.198   6.7072  134.203   16.245  129.336   23.090  138.974   22.861  102.006   10.003  106.166   9.4931 -4.160515 13.79027 
1 1 1    8  -32   32 o   25.282   10.382   3.9767   9.6396   3.9767   9.6396   0.0000   0.0000   25.282   10.382  ?   ?  0.000000 10.38158 
1 1 1    8  -32   33 f   58.108   8.0498   41.733   10.436   66.140   15.833   22.985   13.876   72.210   9.8185   41.099   13.084 31.11106 16.35836 
1 1 1    8  -32   34 o   48.327   12.840   32.549   14.465   32.549   14.465   0.0000   0.0000   48.327   12.840  ?   ?  0.000000 12.83953 
1 1 1    8  -32   35 o   37.225   11.887   18.754   11.447   18.754   11.447   0.0000   0.0000   37.225   11.887  ?   ?  0.000000 11.88711 
1 1 1    8  -31    0 o  232.692   10.677  629.578   56.801  629.578   56.801   0.0000   0.0000  232.692   10.677  ?   ?  0.000000 10.67668 
1 1 1    8  -31    1 o  110.295   6.4339  140.529   16.197  145.521   22.270  134.923   23.601  111.881   8.7525  107.532   9.6774 4.348618 13.04825 
1 1 1    8  -31    2 o   94.656   6.6979  103.698   14.440   88.128   19.787  121.438   21.121   86.638   10.155  102.084   9.1214 -15.44525 13.65011 
1 1 1    8  -31    3 o  249.812   7.8588  720.668   44.950  721.213   62.657  720.091   64.521  249.023   11.003  248.715   11.346 0.3074799 15.80496 
1 1 1    8  -31    4 o  103.937   9.3657  125.949   22.077   0.0000   0.0000  125.949   22.077  ?   ?   103.937   9.3657 0.000000 9.365692 
1 1 1    8  -31    5 o  187.745   10.110  409.515   43.351   0.0000   0.0000  409.515   43.351  ?   ?   187.745   10.110 0.000000 10.10966 
1 1 1    8  -31    6 o   82.048   6.9859   78.114   13.015   79.422   17.418   76.460   19.584   82.338   9.3958   80.467   10.896 1.870819 14.38778 
1 1 1    8  -31    7 o   60.386   8.3160   42.880   11.207   39.253   14.239   48.783   18.166   57.171   11.265   63.573   12.906 -6.401711 17.13121 
1 1 1    8  -31    8 o   78.655   7.0414   71.854   12.562   83.180   16.853   57.691   18.845   84.380   8.8436   69.394   12.296 14.98618 15.14629 
1 1 1    8  -31    9 f  131.348   6.5956  199.195   19.796  181.351   27.277  219.053   28.775  124.790   9.6089  137.302   9.1950 -12.51230 13.29960 
1 1 1    8  -31   10 o  156.620   6.7195  283.115   24.070  243.654   33.407  325.710   34.709  144.616   10.141  167.553   9.0701 -22.93703 13.60552 
1 1 1    8  -31   11 o  167.517   6.8100  323.912   26.098  281.833   36.293  368.964   37.554  155.538   10.236  178.305   9.2187 -22.76747 13.77503 
1 1 1    8  -31   12 o   45.531   12.288   25.006   13.122   25.006   13.122   0.0000   0.0000   45.531   12.288  ?   ?  0.000000 12.28819 
1 1 1    8  -31   13 o  145.931   9.3136  247.705   30.995  247.705   30.995   0.0000   0.0000  145.931   9.3136  ?   ?  0.000000 9.313644 
1 1 1    8  -31   14 o  288.271   12.000  971.863   79.128  971.863   79.128   0.0000   0.0000  288.271   12.000  ?   ?  0.000000 11.99994 
1 1 1    8  -31   15 o  117.055   6.2196  158.306   16.630  171.798   23.931  145.707   23.126  121.520   8.6469  111.770   9.1045 9.750435 12.55630 
1 1 1    8  -31   16 o  237.787   7.6164  654.009   41.464  639.619   58.563  668.475   58.716  234.032   10.946  239.350   10.728 -5.318100 15.32678 
1 1 1    8  -31   17 o  141.119   9.3880  232.189   30.198   0.0000   0.0000  232.189   30.198  ?   ?   141.119   9.3880 0.000000 9.388016 
1 1 1    8  -31   18 o   61.333   11.713   45.427   15.868   0.0000   0.0000   45.427   15.868  ?   ?    61.333   11.713 0.000000 11.71274 
1 1 1    8  -31   19 o   11.203   5.4440  -7.7118   4.4203  -5.9055   5.1819 -12.5381   8.4702   13.527   6.3859   16.194   7.7868 -2.667086 10.07046 
1 1 1    8  -31   20 o   55.490   9.1522   36.739   11.237   36.739   11.237   0.0000   0.0000   55.490   9.1522  ?   ?  0.000000 9.152239 
1 1 1    8  -31   21 o  156.752   6.6953  284.687   24.004  242.733   33.648  328.160   34.252  143.655   10.286  167.630   8.9457 -23.97461 13.63152 
1 1 1    8  -31   22 o   46.498   9.3445   26.124   9.6147   37.715   13.136   12.751   14.110   55.788   10.660   35.909   13.139 19.87944 16.91959 
1 1 1    8  -31   23 o  121.345   9.1430  173.205   25.247   0.0000   0.0000  173.205   25.247  ?   ?   121.345   9.1430 0.000000 9.143000 
1 1 1    8  -31   24 o   70.512   11.418   60.403   17.827   60.403   17.827   0.0000   0.0000   70.512   11.418  ?   ?  0.000000 11.41849 
1 1 1    8  -31   25 o  151.667   9.7068  272.621   33.572  272.621   33.572   0.0000   0.0000  151.667   9.7068  ?   ?  0.000000 9.706836 
1 1 1    8  -31   26 o  113.807   6.5990  151.295   17.143  181.688   25.020  124.403   23.535  123.847   8.8715  101.806   10.222 22.04031 13.53509 
1 1 1    8  -31   27 o   40.956   10.066   20.780   9.3828   20.476   13.945   21.031   12.683   40.975   13.124   41.209   12.410 -0.2343674 18.06228 
1 1 1    8  -31   28 o  153.068   6.7672  274.719   23.688  294.600   33.647  255.183   33.354  156.913   9.3968  145.558   10.057 11.35480 13.76421 
1 1 1    8  -31   29 o   63.389   11.062   50.132   15.490   0.0000   0.0000   50.132   15.490  ?   ?    63.389   11.062 0.000000 11.06192 
1 1 1    8  -31   30 o   59.692   7.9450   42.998   10.602   24.162   15.518   59.488   14.520   43.397   13.839   69.776   9.3092 -26.37923 16.67846 
1 1 1    8  -31   31 o   58.034   8.1802   40.965   10.581   41.269   15.417   40.695   14.549   56.394   12.275   56.292   11.658 0.1020927 16.92896 
1 1 1    8  -31   32 o   45.178   8.9418   25.507   8.9330   20.437   12.221   31.323   13.090   39.719   12.226   48.942   11.805 -9.222622 16.99508 
1 1 1    8  -31   33 o   30.204   11.927   8.3579   12.193   8.3579   12.193   0.0000   0.0000   30.204   11.927  ?   ?  0.000000 11.92661 
1 1 1    8  -31   34 o  106.813   6.7706  136.877   16.493  149.992   23.377  123.879   23.273  109.635   9.3918   98.638   10.451 10.99750 14.05111 
1 1 1    8  -31   35 o   32.172   11.534   12.612   10.802   12.612   10.802   0.0000   0.0000   32.172   11.534  ?   ?  0.000000 11.53435 
1 1 1    8  -31   36 o   42.667   12.823   25.533   13.551   25.533   13.551   0.0000   0.0000   42.667   12.823  ?   ?  0.000000 12.82252 
1 1 1    8  -30    0 o  192.330   9.8461  428.953   43.267  428.953   43.267   0.0000   0.0000  192.330   9.8461  ?   ?  0.000000 9.846070 
1 1 1    8  -30    1 o  121.401   8.8822  171.055   24.549  171.055   24.549   0.0000   0.0000  121.401   8.8822  ?   ?  0.000000 8.882228 
1 1 1    8  -30    2 o  149.657   6.6236  258.259   22.668  244.174   31.014  274.413   33.214  145.072   9.3757  153.810   9.4655 -8.737885 13.32287 
1 1 1    8  -30    3 o  120.860   6.5023  168.561   17.949  169.326   25.002  167.747   25.784  120.749   9.0992  120.122   9.4391 0.6271744 13.11077 
1 1 1    8  -30    4 o  129.009   6.5216  191.997   19.225  197.700   26.927  186.067   27.456  130.535   9.0546  126.532   9.5355 4.002190 13.14964 
1 1 1    8  -30    5 o   66.737   7.0866   51.854   10.676   38.300   14.710   66.942   15.519   56.428   11.754   75.595   9.1408 -19.16718 14.88974 
1 1 1    8  -30    6 o  152.246   9.7943  269.114   34.002   0.0000   0.0000  269.114   34.002  ?   ?   152.246   9.7943 0.000000 9.794309 
1 1 1    8  -30    7 o   67.951   11.852   55.115   17.791   0.0000   0.0000   55.115   17.791  ?   ?    67.951   11.852 0.000000 11.85190 
1 1 1    8  -30    8 o  197.633   7.1026  450.414   32.127  435.262   44.727  466.565   46.177  193.677   10.109  200.546   10.076 -6.868835 14.27308 
1 1 1    8  -30    9 o  316.837   8.9078  1160.36   64.636  1088.36   90.878  1234.06   91.951  305.393   13.011  325.510   12.345 -20.11676 17.93503 
1 1 1    8  -30   10 o  121.677   6.5987  170.925   18.337  174.208   25.206  167.234   26.726  122.463   9.0423  119.831   9.8149 2.632278 13.34526 
1 1 1    8  -30   11 o  265.543   8.0213  814.244   48.773  826.590   68.788  801.762   69.166  266.595   11.281  262.471   11.523 4.123657 16.12576 
1 1 1    8  -30   12 o  236.374   7.5279  644.854   40.740  600.370   57.329  690.234   57.904  227.164   11.042  243.812   10.384 -16.64816 15.15722 
1 1 1    8  -30   13 o  281.990   11.796  926.638   76.084  926.638   76.084   0.0000   0.0000  281.990   11.796  ?   ?  0.000000 11.79563 
1 1 1    8  -30   14 o   49.237   12.077   29.346   13.526   29.346   13.526   0.0000   0.0000   49.237   12.077  ?   ?  0.000000 12.07660 
1 1 1    8  -30   15 o  127.599   6.3153  187.945   18.416  194.043   26.748  182.449   25.393  129.179   9.0904  125.279   8.8996 3.899979 12.72158 
1 1 1    8  -30   16 o   46.596   6.8048   25.547   7.0544   24.758   9.6393   26.456   10.352   45.388   9.5662   46.896   9.9381 -1.507275 13.79419 
1 1 1    8  -30   17 o   68.148   6.4328   53.985   9.9308   46.084   13.151   64.471   15.149   62.360   9.4985   74.061   9.1148 -11.70118 13.16439 
1 1 1    8  -30   18 o   51.806   7.6489   31.658   8.8111   20.202   10.951   52.693   14.839   40.991   11.293   66.637   10.024 -25.64616 15.10019 
1 1 1    8  -30   20 o  127.396   6.4052  187.654   18.646  135.839   25.349  248.748   27.525  107.501   10.416  146.336   8.2382 -38.83512 13.28035 
1 1 1    8  -30   21 f   89.565   6.4790   93.064   13.213   74.998   17.426  117.500   20.266   79.700   9.7396  100.207   8.9151 -20.50701 13.20374 
1 1 1    8  -30   22 o   32.386   12.281   9.0443   12.545   0.0000   0.0000   9.0443   12.545  ?   ?    32.386   12.281 0.000000 12.28149 
1 1 1    8  -30   23 o   80.099   6.9635   74.801   12.660   61.049   18.968   85.847   17.000   71.041   12.079   85.446   8.8046 -14.40446 14.94720 
1 1 1    8  -30   24 o  124.365   6.5288  179.469   18.548  191.031   27.055  169.216   25.479  127.529   9.3184  119.983   9.3366 7.546326 13.19113 
1 1 1    8  -30   25 o   74.875   7.1847   65.683   12.181   81.500   18.495   53.566   16.188   82.729   9.9518   66.539   10.996 16.19014 14.83074 
1 1 1    8  -30   26 o  118.897   9.6949  167.502   26.196  167.502   26.196   0.0000   0.0000  118.897   9.6949  ?   ?  0.000000 9.694928 
1 1 1    8  -30   27 o  161.730   6.7293  304.904   24.895  295.461   34.974  314.603   35.445  157.781   9.7162  162.933   9.5311 -5.151718 13.61052 
1 1 1    8  -30   28 o  142.879   6.6834  238.521   21.830  209.606   31.050  266.785   30.698  132.179   10.329  150.006   8.9679 -17.82762 13.67888 
1 1 1    8  -30   29 o   49.107   9.2192   29.497   9.9976   30.073   14.774   29.009   13.579   48.597   13.005   47.866   12.307 0.7307549 17.90536 
1 1 1    8  -30   30 o   58.962   10.403   43.029   13.548   0.0000   0.0000   43.029   13.548  ?   ?    58.962   10.403 0.000000 10.40320 
1 1 1    8  -30   32 o   29.283   10.056   9.8369   8.1519  -1.7115   12.272   18.957   10.906   24.965   11.005   38.632   11.478 -13.66665 15.90095 
1 1 1    8  -30   33 f   31.250   10.379   11.749   8.6823   32.906   12.858  -5.9811   11.771   50.432   11.392   22.432   10.251 27.99974 15.32510 
1 1 1    8  -30   34 o   29.037   11.743   6.5725   12.108   6.5725   12.108   0.0000   0.0000   29.037   11.743  ?   ?  0.000000 11.74266 
1 1 1    8  -30   35 o   45.691   8.8544   26.363   8.9396   32.378   12.292   19.608   13.025   49.609   11.087   38.538   12.709 11.07109 16.86584 
1 1 1    8  -30   36 o   64.507   11.552   55.234   16.455   55.234   16.455   0.0000   0.0000   64.507   11.552  ?   ?  0.000000 11.55168 
1 1 1    8  -30   37 o   41.498   11.906   23.637   11.916   23.637   11.916   0.0000   0.0000   41.498   11.906  ?   ?  0.000000 11.90632 
1 1 1    8  -29    0 o  330.984   9.2375  1265.53   70.022  1269.73   97.503  1261.06  100.623  330.319   12.901  329.005   13.369 1.313965 18.57862 
1 1 1    8  -29    1 o  340.945   13.216  1353.51  103.103  1353.51  103.103   0.0000   0.0000  340.945   13.216  ?   ?  0.000000 13.21635 
1 1 1    8  -29    2 o  180.590   9.5454  377.639   39.377  377.639   39.377   0.0000   0.0000  180.590   9.5454  ?   ?  0.000000 9.545389 
1 1 1    8  -29    3 o  132.276   6.4208  201.702   19.412  183.630   26.775  221.727   28.184  125.781   9.3526  138.348   8.9344 -12.56667 12.93428 
1 1 1    8  -29    4 o   23.381   8.8840   4.4233   6.5719   6.2835   9.1380   2.4303   9.4585   27.645   10.482   25.096   10.292 2.548283 14.69028 
1 1 1    8  -29    5 o  133.117   6.4189  204.274   19.531  227.930   27.240  179.251   28.017  140.342   8.5069  124.161   9.9256 16.18069 13.07233 
1 1 1    8  -29    6 o  211.269   7.2278  514.442   34.955  465.938   48.593  566.450   50.318  200.403   10.615  221.171   9.9497 -20.76842 14.54915 
1 1 1    8  -29    7 o   86.678   10.274   88.065   20.019   0.0000   0.0000   88.065   20.019  ?   ?    86.678   10.274 0.000000 10.27447 
1 1 1    8  -29    8 o   41.038   13.076   19.228   13.856   0.0000   0.0000   19.228   13.856  ?   ?    41.038   13.076 0.000000 13.07586 
1 1 1    8  -29    9 o   89.420   6.7287   92.526   13.692  104.900   18.602   77.899   20.226   94.972   8.6387   81.267   11.150 13.70496 14.10530 
1 1 1    8  -29   10 o  240.957   7.6385  669.614   42.140  614.759   59.105  726.327   60.098  230.035   11.242  250.292   10.497 -20.25635 15.38110 
1 1 1    8  -29   11 o  225.933   7.4032  588.629   38.293  551.528   53.535  627.497   54.795  217.959   10.747  232.637   10.300 -14.67760 14.88616 
1 1 1    8  -29   12 o  352.477   13.568  1450.49  109.430   0.0000   0.0000  1450.49  109.430  ?   ?   352.477   13.568 0.000000 13.56803 
1 1 1    8  -29   13 o  146.978   6.4039  249.051   21.525  252.235   30.932  246.061   29.973  147.469   9.1956  145.678   9.0193 1.790298 12.88049 
1 1 1    8  -29   14 o  176.274   6.7206  358.259   27.108  388.729   38.804  329.215   37.885  183.154   9.2721  168.390   9.8573 14.76384 13.53288 
1 1 1    8  -29   15 f  256.242   11.074  763.421   64.896  763.421   64.896   0.0000   0.0000  256.242   11.074  ?   ?  0.000000 11.07368 
1 1 1    8  -29   16 o  143.111   8.8948  237.639   29.037  237.639   29.037   0.0000   0.0000  143.111   8.8948  ?   ?  0.000000 8.894822 
1 1 1    8  -29   17 o   49.593   6.7982   28.858   7.5257   32.262   10.618   25.420   10.668   52.050   9.2365   45.924   10.379 6.126167 13.89349 
1 1 1    8  -29   19 o  167.727   6.5811  324.709   25.255  295.120   35.448  355.211   35.991  159.218   9.7587  174.923   9.0056 -15.70424 13.27910 
1 1 1    8  -29   20 o  267.071   11.496  833.620   70.221   0.0000   0.0000  833.620   70.221  ?   ?   267.071   11.496 0.000000 11.49639 
1 1 1    8  -29   21 o  219.442   10.489  561.853   52.615   0.0000   0.0000  561.853   52.615  ?   ?   219.442   10.489 0.000000 10.48945 
1 1 1    8  -29   22 o  135.566   6.4810  212.477   20.083  152.739   27.531  280.425   29.362  113.983   10.660  155.393   8.2722 -41.40941 13.49291 
1 1 1    8  -29   23 o  117.092   6.5718  158.779   17.570  175.066   25.819  144.732   23.978  122.369   9.2727  111.143   9.5018 11.22594 13.27661 
1 1 1    8  -29   24 o  110.139   6.5919  140.665   16.568  152.187   24.498  130.952   22.491  113.901   9.4676  105.622   9.3863 8.278801 13.33183 
1 1 1    8  -29   25 o  178.349   6.8233  368.660   27.846  375.811   39.542  361.625   39.220  179.087   9.6675  175.620   9.7804 3.466843 13.75196 
1 1 1    8  -29   26 o  156.812   6.7591  285.429   24.241  280.577   34.549  290.134   34.020  154.409   9.8110  157.158   9.4871 -2.748642 13.64773 
1 1 1    8  -29   27 o   51.289   13.097   32.735   15.451   32.735   15.451   0.0000   0.0000   51.289   13.097  ?   ?  0.000000 13.09675 
1 1 1    8  -29   28 o   40.869   12.219   20.380   12.329   20.380   12.329   0.0000   0.0000   40.869   12.219  ?   ?  0.000000 12.21865 
1 1 1    8  -29   29 o  128.907   6.6768  194.086   19.663  191.039   27.956  197.069   27.663  126.589   9.7074  128.714   9.4407 -2.125237 13.54110 
1 1 1    8  -29   30 o   98.765   6.5080  114.254   14.653  138.522   20.866   90.645   20.581  108.009   8.4956   86.360   10.619 21.64980 13.59931 
1 1 1    8  -29   31 o   90.009   9.3070   97.611   18.928   0.0000   0.0000   97.611   18.928  ?   ?    90.009   9.3070 0.000000 9.307042 
1 1 1    8  -29   32 o   50.188   12.089   32.289   13.742   0.0000   0.0000   32.289   13.742  ?   ?    50.188   12.089 0.000000 12.08874 
1 1 1    8  -29   33 o   39.005   10.019   19.204   9.0055   5.9657   13.363   30.220   12.189   30.022   12.263   48.632   11.169 -18.60999 16.58743 
1 1 1    8  -29   34 o   54.355   8.4840   36.283   10.226   48.312   14.803   25.300   14.144   61.712   10.860   43.817   13.084 17.89471 17.00399 
1 1 1    8  -29   35 f   20.081   9.3471  -7.8611   10.453  -7.8611   10.453   0.0000   0.0000   20.081   9.3471  ?   ?  0.000000 9.347093 
1 1 1    8  -29   36 o   50.117   7.9996   31.087   8.8819   33.611   12.769   28.720   12.363   50.461   11.318   46.415   11.641 4.046700 16.23577 
1 1 1    8  -29   37 o   44.774   12.818   27.774   13.825   27.774   13.825   0.0000   0.0000   44.774   12.818  ?   ?  0.000000 12.81765 
1 1 1    8  -29   38 f   61.954   10.609   50.359   14.525   50.359   14.525   0.0000   0.0000   61.954   10.609  ?   ?  0.000000 10.60855 
1 1 1    8  -28    0 o  172.032   6.8205  340.946   26.845  359.250   36.913  320.397   39.111  176.244   9.1677  166.210   10.315 10.03354 13.80049 
1 1 1    8  -28    1 o   53.006   7.1324   32.902   8.4470   23.932   12.136   41.333   11.765   44.657   11.712   59.222   8.9443 -14.56457 14.73653 
1 1 1    8  -28    2 f  432.070   15.737  2181.86  155.618  2181.86  155.618   0.0000   0.0000  432.070   15.737  ?   ?  0.000000 15.73738 
1 1 1    8  -28    3 o  169.525   9.3020  332.496   36.012  332.496   36.012   0.0000   0.0000  169.525   9.3020  ?   ?  0.000000 9.302029 
1 1 1    8  -28    4 o  268.881   8.0982  833.452   49.860  872.636   69.807  792.642   71.240  274.446   11.118  261.333   11.923 13.11362 16.30252 
1 1 1    8  -28    5 o  223.761   7.3631  576.831   37.718  591.963   52.717  560.960   53.988  226.158   10.194  220.027   10.736 6.130463 14.80484 
1 1 1    8  -28    6 o  275.587   8.1806  875.659   51.625  833.703   72.322  919.247   73.716  268.049   11.798  281.589   11.443 -13.54031 16.43638 
1 1 1    8  -28    7 o  223.448   7.3686  575.265   37.693  533.901   52.570  619.030   54.075  214.631   10.718  231.258   10.225 -16.62775 14.81342 
1 1 1    8  -28    8 o   85.277   10.181   85.180   19.510   0.0000   0.0000   85.180   19.510  ?   ?    85.277   10.181 0.000000 10.18060 
1 1 1    8  -28    9 o  306.275   12.426  1089.90   87.064   0.0000   0.0000  1089.90   87.064  ?   ?   306.275   12.426 0.000000 12.42593 
1 1 1    8  -28   10 o   64.354   7.4029   48.298   10.723   70.180   14.314   20.319   16.186   77.620   8.1666   42.781   14.170 34.83981 16.35494 
1 1 1    8  -28   11 o   80.357   6.3044   74.706   11.521   80.889   17.090   69.556   15.597   83.239   9.1046   77.134   8.9887 6.104446 12.79415 
1 1 1    8  -28   12 o  172.873   6.6422  344.320   26.274  386.815   37.501  303.349   36.823  182.871   8.9728  161.706   9.9820 21.16496 13.42203 
1 1 1    8  -28   13 o  280.592   8.2077  908.471   52.738  1035.66   74.818  782.867   74.351  298.849   10.939  259.288   12.546 39.56073 16.64521 
1 1 1    8  -28   14 o   43.491   6.9045   22.304   6.6541   34.228   9.7885   12.059   9.0729   53.886   8.1807   32.763   10.595 21.12263 13.38550 
1 1 1    8  -28   15 o  231.553   7.3715  618.289   39.080  630.049   55.231  606.498   55.303  233.066   10.363  228.603   10.582 4.463379 14.81098 
1 1 1    8  -28   16 o   63.676   8.9782   47.735   12.742   47.735   12.742   0.0000   0.0000   63.676   8.9782  ?   ?  0.000000 8.978152 
1 1 1    8  -28   17 o   96.810   8.3495  108.959   18.349  108.959   18.349   0.0000   0.0000   96.810   8.3495  ?   ?  0.000000 8.349455 
1 1 1    8  -28   18 o  214.232   7.1088  529.416   34.864  495.165   49.198  563.966   49.413  206.421   10.431  220.500   9.7999 -14.07967 14.31198 
1 1 1    8  -28   19 o  251.263   7.6977  729.073   44.287  720.117   62.638  738.024   62.624  248.748   11.012  251.875   10.871 -3.127533 15.47395 
1 1 1    8  -28   20 o  253.460   11.140  748.461   64.568   0.0000   0.0000  748.461   64.568  ?   ?   253.460   11.140 0.000000 11.13971 
1 1 1    8  -28   21 o  211.493   10.198  520.563   49.300   0.0000   0.0000  520.563   49.300  ?   ?   211.493   10.198 0.000000 10.19839 
1 1 1    8  -28   22 f  155.767   9.4346  282.466   33.532   0.0000   0.0000  282.466   33.532  ?   ?   155.767   9.4346 0.000000 9.434557 
1 1 1    8  -28   23 o  133.679   6.3931  206.508   19.535  177.678   26.899  238.681   28.416  123.327   9.5898  143.265   8.6931 -19.93806 12.94348 
1 1 1    8  -28   24 f  154.831   6.5383  277.094   23.155  234.489   31.970  324.103   33.581  141.619   9.9099  166.923   8.8069 -25.30443 13.25775 
1 1 1    8  -28   25 o  105.374   6.8073  128.828   16.356  165.769   23.734   95.414   22.572  119.154   8.7497   89.600   11.236 29.55427 14.24069 
1 1 1    8  -28   26 o   72.722   7.5938   61.945   12.473   56.438   18.281   66.743   17.063   68.256   12.127   74.903   10.202 -6.647202 15.84749 
1 1 1    8  -28   27 o  179.742   6.9390  374.829   28.538  380.957   40.550  368.815   40.172  180.112   9.8584  177.179   9.9300 2.932678 13.99257 
1 1 1    8  -28   28 o   56.577   12.694   39.606   16.059   39.606   16.059   0.0000   0.0000   56.577   12.694  ?   ?  0.000000 12.69441 
1 1 1    8  -28   29 o  152.474   9.7172  275.051   33.789  275.051   33.789   0.0000   0.0000  152.474   9.7172  ?   ?  0.000000 9.717175 
1 1 1    8  -28   30 o   79.077   7.3105   73.614   13.103   85.783   18.967   62.505   18.122   84.510   9.9825   71.438   11.452 13.07263 15.19231 
1 1 1    8  -28   31 o   81.781   6.8517   78.639   12.728   81.180   18.816   76.496   17.281   81.871   10.249   79.681   9.6573 2.190544 14.08231 
1 1 1    8  -28   32 o  101.625   9.2253  123.976   21.258   0.0000   0.0000  123.976   21.258  ?   ?   101.625   9.2253 0.000000 9.225255 
1 1 1    8  -28   33 o   55.088   10.806   38.030   13.159   0.0000   0.0000   38.030   13.159  ?   ?    55.088   10.806 0.000000 10.80621 
1 1 1    8  -28   34 o   58.168   7.3390   40.629   9.5689   45.858   13.697   35.644   13.374   60.662   10.212   52.839   11.377 7.822826 15.28807 
1 1 1    8  -28   35 o   28.438   10.089   8.9953   8.2432   20.639   12.155  -0.9207   11.217   40.002   12.170   24.188   10.596 15.81394 16.13659 
1 1 1    8  -28   36 o   27.707   9.9342   8.5158   8.0132   3.4842   11.903   12.686   10.837   27.052   11.357   32.735   11.572 -5.682728 16.21393 
1 1 1    8  -28   37 o   71.503   7.0495   61.775   11.405   58.242   15.720   65.703   16.573   67.387   10.519   71.734   10.380 -4.346840 14.77800 
1 1 1    8  -28   38 o   33.015   12.230   12.967   12.289   12.967   12.289   0.0000   0.0000   33.015   12.230  ?   ?  0.000000 12.23043 
1 1 1    8  -28   39 o   29.188   11.625   8.1562   11.679   8.1562   11.679   0.0000   0.0000   29.188   11.625  ?   ?  0.000000 11.62518 
1 1 1    8  -27    0 o  105.320   6.2031  127.911   14.910  121.117   20.355  135.778   21.903  102.158   8.7765  108.188   8.9104 -6.029594 12.50689 
1 1 1    8  -27    1 o  132.482   6.3271  202.174   19.160  177.186   26.224  230.791   28.064  123.629   9.3215  141.277   8.7074 -17.64826 12.75574 
1 1 1    8  -27    2 o  264.730   8.0570  807.480   48.839  845.384   68.011  767.123   70.177  270.279   11.000  257.224   11.934 13.05548 16.22970 
1 1 1    8  -27    3 o  138.650   6.3819  221.402   20.230  211.509   27.846  232.461   29.441  135.182   9.0375  141.736   9.1091 -6.555008 12.83165 
1 1 1    8  -27    4 f  188.525   9.6070  410.884   41.383  410.884   41.383   0.0000   0.0000  188.525   9.6070  ?   ?  0.000000 9.607026 
1 1 1    8  -27    5 o  330.802   12.872  1269.71   97.430  1269.71   97.430   0.0000   0.0000  330.802   12.872  ?   ?  0.000000 12.87221 
1 1 1    8  -27    6 o  444.812   11.285  2288.24  114.984  2172.15  161.797  2406.70  163.439  431.247   16.396  454.304   15.717 -23.05740 22.71225 
1 1 1    8  -27    7 o  236.940   7.5456  646.563   40.933  639.148   57.148  654.375   58.659  235.026   10.634  237.782   10.789 -2.756104 15.14912 
1 1 1    8  -27    8 o  329.154   9.0602  1249.61   68.301  1130.03   95.932  1372.54   97.265  311.819   13.452  344.069   12.351 -32.25024 18.26232 
1 1 1    8  -27    9 o  207.924   7.1215  497.839   33.895  459.038   47.379  538.513   48.509  199.115   10.416  215.820   9.8305 -16.70480 14.32243 
1 1 1    8  -27   10 o  334.260   13.028  1297.84   99.636   0.0000   0.0000  1297.84   99.636  ?   ?   334.260   13.028 0.000000 13.02767 
1 1 1    8  -27   11 o  249.969   10.914  723.737   62.390   0.0000   0.0000  723.737   62.390  ?   ?   249.969   10.914 0.000000 10.91391 
1 1 1    8  -27   12 o  361.786   9.6666  1511.81   80.100  1704.05  113.305  1319.76  113.253  382.979   12.924  336.302   14.726 46.67743 19.59275 
1 1 1    8  -27   13 o   47.477   6.7071   26.434   7.0968   22.661   9.9199   30.390   10.157   43.431   10.147   50.573   9.0952 -7.141899 13.62680 
1 1 1    8  -27   14 o  160.241   6.3789  295.742   23.386  287.216   32.995  304.350   33.151  157.503   9.1779  162.186   8.9509 -4.683777 12.82005 
1 1 1    8  -27   15 o  119.614   6.0156  164.903   16.442  187.814   23.225  141.883   23.281  127.420   7.9912  110.481   9.2776 16.93892 12.24472 
1 1 1    8  -27   16 o  129.913   8.5799  195.523   25.409  195.523   25.409   0.0000   0.0000  129.913   8.5799  ?   ?  0.000000 8.579881 
1 1 1    8  -27   17 o   49.991   9.6125   29.842   10.616   29.842   10.616   0.0000   0.0000   49.991   9.6125  ?   ?  0.000000 9.612457 
1 1 1    8  -27   18 o   42.320   9.9802   21.548   9.5241   21.548   9.5241   0.0000   0.0000   42.320   9.9802  ?   ?  0.000000 9.980230 
1 1 1    8  -27   19 o   73.340   8.7263   62.975   14.384   0.0000   0.0000   62.975   14.384  ?   ?    73.340   8.7263 0.000000 8.726259 
1 1 1    8  -27   20 o  117.573   6.0138  159.454   16.155  163.545   23.015  155.481   22.682  118.703   8.5144  115.708   8.6127 2.995461 12.11088 
1 1 1    8  -27   21 o   93.641   6.3488  101.417   13.548  100.705   18.171  102.309   20.331   92.959   8.6251   93.517   9.6204 -0.5583420 12.92073 
1 1 1    8  -27   22 o   18.871   8.5497  -4.5449   7.9693   0.0000   0.0000  -4.5449   7.9693  ?   ?    18.871   8.5497 0.000000 8.549723 
1 1 1    8  -27   23 o  218.409   10.404  555.576   51.943   0.0000   0.0000  555.576   51.943  ?   ?   218.409   10.404 0.000000 10.40413 
1 1 1    8  -27   24 o  141.232   6.4122  230.410   20.707  213.207   28.621  249.305   29.995  135.265   9.2862  146.390   8.9811 -11.12511 12.91874 
1 1 1    8  -27   25 o   99.821   6.3363  115.352   14.425  106.325   19.556  126.124   21.364   95.317   9.0584  103.882   9.0615 -8.565247 12.81271 
1 1 1    8  -27   26 o  134.495   6.6515  209.347   20.444  211.403   29.257  207.384   28.580  134.477   9.5527  133.222   9.4188 1.254410 13.41520 
1 1 1    8  -27   27 o   43.935   9.3616   23.316   9.1401   14.784   14.911   28.452   11.568   37.883   13.555   48.391   10.711 -10.50803 17.27648 
1 1 1    8  -27   28 o  114.417   6.6969  151.989   17.489  153.088   25.183  150.966   24.306  114.036   9.7258  113.323   9.4418 0.7131119 13.55499 
1 1 1    8  -27   29 o   90.226   9.4984   96.367   19.352   96.367   19.352   0.0000   0.0000   90.226   9.4984  ?   ?  0.000000 9.498436 
1 1 1    8  -27   30 f  132.781   9.6008  208.480   29.027  208.480   29.027   0.0000   0.0000  132.781   9.6008  ?   ?  0.000000 9.600766 
1 1 1    8  -27   31 o  134.385   9.5170  214.408   29.129   0.0000   0.0000  214.408   29.129  ?   ?   134.385   9.5170 0.000000 9.516992 
1 1 1    8  -27   32 o   96.977   6.5716  110.135   14.523   94.256   20.229  127.027   20.864   88.363   10.172  103.302   8.8970 -14.93971 13.51360 
1 1 1    8  -27   33 o   94.811   6.7733  105.719   14.625   97.529   20.886  113.598   20.485   89.539   10.366   97.234   9.3032 -7.695686 13.92886 
1 1 1    8  -27   34 o   27.581   11.063   5.3105   10.653   0.0000   0.0000   5.3105   10.653  ?   ?    27.581   11.063 0.000000 11.06316 
1 1 1    8  -27   35 o   31.975   9.8419   12.525   7.9193   7.1964   10.883   18.523   11.545   28.937   11.315   38.345   11.897 -9.408665 16.41906 
1 1 1    8  -27   36 o   56.829   7.9023   39.262   10.017   48.461   15.253   32.287   13.282   61.639   11.207   49.814   11.811 11.82476 16.28230 
1 1 1    8  -27   37 o   26.948   9.9787   7.5783   8.1789   34.331   12.079 -15.0708   11.114   51.692   10.551   18.416   8.8717 33.27612 13.78504 
1 1 1    8  -27   38 o   37.397   9.5174   18.000   8.1785   26.869   11.041   7.2146   12.175   45.240   10.796   29.273   11.797 15.96711 15.99172 
1 1 1    8  -27   39 o   19.914   9.2399  -6.6961   10.090  -6.6961   10.090   0.0000   0.0000   19.914   9.2399  ?   ?  0.000000 9.239914 
1 1 1    8  -27   40 o   36.401   12.449   17.661   12.489   17.661   12.489   0.0000   0.0000   36.401   12.449  ?   ?  0.000000 12.44892 
1 1 1    8  -26    0 o  238.681   7.6228  655.887   41.656  646.955   57.488  665.761   60.443  236.554   10.628  239.898   11.020 -3.343658 15.31002 
1 1 1    8  -26    1 o  230.030   7.5187  609.141   39.595  652.841   54.912  561.812   57.147  237.741   10.098  220.283   11.355 17.45818 15.19575 
1 1 1    8  -26    2 o  152.605   6.4881  268.060   22.646  272.398   31.181  263.219   32.945  153.557   8.8957  150.844   9.5765 2.712631 13.07068 
1 1 1    8  -26    3 o  142.823   6.3904  234.818   20.870  235.207   28.741  234.383   30.355  142.664   8.8313  142.343   9.3542 0.3214569 12.86438 
1 1 1    8  -26    4 o  187.838   6.8462  406.024   29.431  416.122   40.914  395.196   42.366  189.829   9.4314  184.892   10.033 4.937851 13.77003 
1 1 1    8  -26    5 o  337.847   13.044  1322.73  100.833  1322.73  100.833   0.0000   0.0000  337.847   13.044  ?   ?  0.000000 13.04363 
1 1 1    8  -26    6 o  232.260   10.484  623.402   55.676  623.402   55.676   0.0000   0.0000  232.260   10.484  ?   ?  0.000000 10.48369 
1 1 1    8  -26    7 o  189.986   6.9092  415.393   30.042  416.258   41.850  414.474   43.151  189.823   9.6489  189.364   9.9754 0.4590302 13.87834 
1 1 1    8  -26    8 o  255.020   7.7861  748.753   45.466  665.766   63.588  835.558   65.033  239.799   11.602  268.922   10.570 -29.12300 15.69432 
1 1 1    8  -26    9 f  242.624   7.5542  677.668   41.966  710.827   59.221  644.222   59.477  248.014   10.439  235.975   11.025 12.03922 15.18329 
1 1 1    8  -26   10 o  417.118   10.713  2009.48  102.355  2056.87  144.553  1961.82  144.951  420.484   15.020  410.474   15.432 10.01025 21.53464 
1 1 1    8  -26   11 o  299.390   12.086  1038.45   82.783   0.0000   0.0000  1038.45   82.783  ?   ?   299.390   12.086 0.000000 12.08643 
1 1 1    8  -26   12 o   73.717   8.5698   63.415   14.213   0.0000   0.0000   63.415   14.213  ?   ?    73.717   8.5698 0.000000 8.569796 
1 1 1    8  -26   13 o  308.668   8.6311  1098.40   61.014  1033.83   86.106  1163.51   86.469  298.472   12.613  316.872   11.925 -18.40057 17.35756 
1 1 1    8  -26   14 o  199.640   6.8576  458.883   31.338  490.817   44.324  426.964   44.314  206.081   9.4068  192.056   10.100 14.02550 13.80243 
1 1 1    8  -26   15 o   92.111   8.3974   98.554   17.537   98.554   17.537   0.0000   0.0000   92.111   8.3974  ?   ?  0.000000 8.397381 
1 1 1    8  -26   16 o  371.566   9.8136  1595.44   83.519  1624.90  118.120  1565.98  118.107  373.503   13.819  366.548   14.082 6.954376 19.72975 
1 1 1    8  -26   17 o  265.739   7.8957  814.263   48.047  809.591   67.946  818.935   67.950  264.172   11.245  265.713   11.180 -1.540985 15.85739 
1 1 1    8  -26   18 o   81.169   8.2779   76.737   15.188   0.0000   0.0000   76.737   15.188  ?   ?    81.169   8.2779 0.000000 8.277910 
1 1 1    8  -26   19 o  136.790   8.7579  216.831   27.319  216.831   27.319   0.0000   0.0000  136.790   8.7579  ?   ?  0.000000 8.757881 
1 1 1    8  -26   20 o  236.228   10.579  647.741   57.146  647.741   57.146   0.0000   0.0000  236.228   10.579  ?   ?  0.000000 10.57928 
1 1 1    8  -26   21 o  141.069   6.2127  229.428   20.042  207.619   28.319  251.315   28.370  133.691   9.2979  147.310   8.4361 -13.61856 12.55460 
1 1 1    8  -26   22 o  310.502   8.7399  1114.89   62.150  945.458   87.574  1286.81   88.216  284.178   13.481  332.510   11.591 -48.33154 17.77872 
1 1 1    8  -26   23 o   83.541   6.1530   80.771   11.701   69.715   15.901   93.830   17.281   77.091   9.1771   89.716   8.5041 -12.62441 12.51156 
1 1 1    8  -26   24 o  123.154   8.9339  176.441   25.051   0.0000   0.0000  176.441   25.051  ?   ?   123.154   8.9339 0.000000 8.933852 
1 1 1    8  -26   25 o   72.846   6.3195   61.601   10.449   57.077   14.049   67.202   15.631   69.629   9.0127   75.603   9.2087 -5.974281 12.88520 
1 1 1    8  -26   26 o   17.934   7.6927  -0.3333   5.6643  -6.5820   7.2323   9.5815   9.1100   16.716   7.7787   30.366   10.620 -13.65019 13.16414 
1 1 1    8  -26   27 o  247.683   7.7967  710.610   44.214  737.970   62.671  683.497   62.387  251.161   10.911  241.519   11.299 9.641815 15.70721 
1 1 1    8  -26   28 o   85.597   6.6690   85.159   12.983  108.609   18.777   63.679   17.971   96.333   8.5929   72.956   11.094 23.37621 14.03279 
1 1 1    8  -26   29 o  171.905   6.8629  342.539   26.991  344.129   38.326  340.976   38.018  171.321   9.7993  170.545   9.7650 0.7756500 13.83411 
1 1 1    8  -26   30 o  108.619   6.7411  137.217   16.703  142.935   24.008  131.854   23.252  110.062   9.6117  105.648   9.7092 4.414566 13.66211 
1 1 1    8  -26   31 o   60.602   12.269   45.305   16.459   45.305   16.459   0.0000   0.0000   60.602   12.269  ?   ?  0.000000 12.26850 
1 1 1    8  -26   32 o  101.355   6.4532  119.874   14.916  125.818   21.238  114.087   20.955  102.971   9.0903   97.880   9.4564 5.090919 13.11701 
1 1 1    8  -26   33 o   82.618   10.266   82.583   19.025   82.583   19.025   0.0000   0.0000   82.618   10.266  ?   ?  0.000000 10.26597 
1 1 1    8  -26   34 o   73.882   7.0633   64.547   11.818   71.775   17.594   58.604   15.952   76.712   10.262   69.156   10.382 7.556435 14.59779 
1 1 1    8  -26   35 o  123.557   9.5417  184.426   26.817   0.0000   0.0000  184.426   26.817  ?   ?   123.557   9.5417 0.000000 9.541659 
1 1 1    8  -26   36 o   33.917   9.6587   14.336   7.8707   11.823   10.778   17.207   11.521   32.397   11.532   37.187   11.931 -4.790512 16.59301 
1 1 1    8  -26   37 o   30.547   10.167   11.151   8.3301   4.2796   12.221   17.114   11.384   27.956   11.604   36.855   11.863 -8.898979 16.59534 
1 1 1    8  -26   38 o   94.307   6.8550  106.360   14.719  123.218   20.758   89.312   20.874   99.965   9.1596   83.587   11.173 16.37811 14.44785 
1 1 1    8  -26   39 o   15.769   7.4009  -6.2629   6.7809 -13.6396   10.007  -0.0000   9.2206   17.426   8.4008   22.268   9.6832 -4.841509 12.81943 
1 1 1    8  -26   40 o   22.625   9.2443   3.3156   7.5955   8.4777   10.945  -1.4803   10.549   29.092   11.356   22.767   10.111 6.325214 15.20465 
1 1 1    8  -25    0 o  286.123   8.4132  942.552   55.124  968.183   76.440  914.780   79.569  289.428   11.544  281.145   12.376 8.283020 16.92409 
1 1 1    8  -25    1 o  146.642   6.4917  247.477   21.769  290.002   30.084  200.736   31.540  158.576   8.3046  131.560   10.546 27.01666 13.42322 
1 1 1    8  -25    2 o  281.454   8.3306  911.836   53.691  1004.14   74.834  813.911   77.078  294.899   11.089  265.140   12.718 29.75940 16.87374 
1 1 1    8  -25    3 o  273.021   8.1311  857.853   50.835  875.447   70.900  839.239   72.925  275.305   11.258  269.433   11.836 5.872101 16.33453 
1 1 1    8  -25    4 o  103.090   6.2516  122.488   14.705  139.846   20.480  104.017   21.127  109.980   8.1816   94.532   9.8952 15.44782 12.83954 
1 1 1    8  -25    5 o  155.884   6.4496  279.555   22.998  273.314   31.949  286.266   33.131  153.849   9.0994  157.449   9.2193 -3.600433 12.95360 
1 1 1    8  -25    6 o  152.891   8.9747  269.884   31.317  269.884   31.317   0.0000   0.0000  152.891   8.9747  ?   ?  0.000000 8.974658 
1 1 1    8  -25    7 o  280.071   11.535  906.386   73.903  906.386   73.903   0.0000   0.0000  280.071   11.535  ?   ?  0.000000 11.53511 
1 1 1    8  -25    8 o  353.806   9.5186  1442.24   77.133  1610.93  108.737  1271.38  109.433  373.197   12.728  331.047   14.455 42.15030 19.26003 
1 1 1    8  -25    9 o  317.478   8.8142  1160.68   64.088  1216.85   90.427  1104.00   90.842  324.399   12.181  308.812   12.860 15.58716 17.71342 
1 1 1    8  -25   10 o  183.419   6.7045  387.018   28.144  441.775   39.886  332.724   39.717  195.722   8.9129  169.613   10.263 26.10898 13.59259 
1 1 1    8  -25   11 f   67.001   5.7831   51.927   8.7956   59.633   12.357   44.013   12.523   71.616   7.6448   61.156   9.2183 10.45970 11.97577 
1 1 1    8  -25   12 o  202.340   9.8206  472.864   45.417   0.0000   0.0000  472.864   45.417  ?   ?   202.340   9.8206 0.000000 9.820618 
1 1 1    8  -25   13 o  105.885   8.3131  129.808   20.017   0.0000   0.0000  129.808   20.017  ?   ?   105.885   8.3131 0.000000 8.313141 
1 1 1    8  -25   14 o   63.752   8.6739   47.648   12.348   47.648   12.348   0.0000   0.0000   63.752   8.6739  ?   ?  0.000000 8.673929 
1 1 1    8  -25   15 f  295.569   8.3809  1006.67   56.729  970.799   80.119  1042.74   80.336  289.419   12.102  300.076   11.701 -10.65640 16.83375 
1 1 1    8  -25   16 o  311.574   8.6765  1119.27   61.913  1145.24   87.535  1093.28   87.581  314.287   12.172  306.976   12.471 7.310638 17.42709 
1 1 1    8  -25   17 o  248.553   10.805  715.363   61.421   0.0000   0.0000  715.363   61.421  ?   ?   248.553   10.805 0.000000 10.80525 
1 1 1    8  -25   18 o  352.842   9.4522  1437.83   76.388  1504.06  108.056  1371.66  108.001  359.637   13.129  343.180   13.756 16.45721 19.01527 
1 1 1    8  -25   19 o   46.106   6.8640   24.988   7.0340   23.569   9.9789   26.389   9.9165   44.296   10.057   46.975   9.5346 -2.679333 13.85863 
1 1 1    8  -25   20 o  118.573   8.4447  162.954   22.804  162.954   22.804   0.0000   0.0000  118.573   8.4447  ?   ?  0.000000 8.444729 
1 1 1    8  -25   21 f  183.853   9.5018  391.672   39.912  391.672   39.912   0.0000   0.0000  183.853   9.5018  ?   ?  0.000000 9.501843 
1 1 1    8  -25   22 o  183.341   9.5124  389.706   39.844   0.0000   0.0000  389.706   39.844  ?   ?   183.341   9.5124 0.000000 9.512391 
1 1 1    8  -25   23 o  303.427   8.6024  1064.18   59.777  911.021   84.167  1220.06   84.913  279.139   13.190  323.880   11.455 -44.74042 17.46964 
1 1 1    8  -25   24 o   90.307   6.3668   94.354   13.096   83.704   17.598  107.573   19.606   84.574   9.2263   96.039   9.0105 -11.46512 12.89622 
1 1 1    8  -25   25 o   95.472   9.4574  106.581   20.427   0.0000   0.0000  106.581   20.427  ?   ?    95.472   9.4574 0.000000 9.457395 
1 1 1    8  -25   26 o  322.778   12.875  1221.67   95.076   0.0000   0.0000  1221.67   95.076  ?   ?   322.778   12.875 0.000000 12.87479 
1 1 1    8  -25   27 o   91.681   6.1478   97.291   12.846   89.108   17.449  106.976   18.983   87.254   8.8455   95.701   8.7494 -8.446693 12.44163 
1 1 1    8  -25   28 f   86.207   7.0382   86.391   13.788   83.152   20.014   89.316   19.022   83.806   10.658   87.133   9.6868 -3.327148 14.40261 
1 1 1    8  -25   29 o  213.928   7.3044  530.116   35.770  555.596   50.966  505.381   50.214  217.930   10.230  207.680   10.582 10.25029 14.71844 
1 1 1    8  -25   30 o   92.493   6.9403   99.551   14.608  110.925   21.166   89.204   20.188   97.016   9.6444   86.709   10.361 10.30736 14.15492 
1 1 1    8  -25   31 o   67.348   7.8590   53.432   11.906   63.452   17.474   44.750   16.266   72.677   10.817   60.440   12.161 12.23709 16.27600 
1 1 1    8  -25   32 o   64.404   10.684   50.245   15.222   50.245   15.222   0.0000   0.0000   64.404   10.684  ?   ?  0.000000 10.68416 
1 1 1    8  -25   33 o  187.807   7.0003  411.543   30.086  379.765   42.081  444.774   43.032  178.558   10.324  193.686   9.7225 -15.12819 14.18167 
1 1 1    8  -25   34 o   28.823   10.285   8.7191   8.5779   5.2463   12.866   11.498   11.509   29.696   12.070   32.998   11.896 -3.302418 16.94683 
1 1 1    8  -25   35 f   96.745   6.7565  110.061   14.891  120.229   21.149  100.065   20.969  100.026   9.3310   90.744   10.259 9.281357 13.86809 
1 1 1    8  -25   36 o  160.570   9.7376  311.628   35.675   0.0000   0.0000  311.628   35.675  ?   ?   160.570   9.7376 0.000000 9.737617 
1 1 1    8  -25   37 o  139.885   6.7060  231.080   21.442  259.582   30.213  202.159   30.435  146.553   9.0369  128.159   10.450 18.39479 13.81536 
1 1 1    8  -25   38 o   65.677   11.315   55.122   16.422   55.122   16.422   0.0000   0.0000   65.677   11.315  ?   ?  0.000000 11.31549 
1 1 1    8  -25   39 o   78.802   6.8788   74.482   12.302   71.080   16.907   78.310   17.933   75.132   10.070   78.847   10.157 -3.714287 14.30263 
1 1 1    8  -25   40 o   44.293   12.406   26.686   13.096   0.0000   0.0000   26.686   13.096  ?   ?    44.293   12.406 0.000000 12.40604 
1 1 1    8  -25   41 o   26.656   9.1299   8.4560   6.7179   8.4792   9.6229   8.4339   9.3827   28.278   10.749   28.098   10.629 0.1795158 15.11678 
1 1 1    8  -25   42 o   25.201   10.659   3.1724   10.610   3.1724   10.610   0.0000   0.0000   25.201   10.659  ?   ?  0.000000 10.65884 
1 1 1    8  -25   43 o   16.497   7.9605 -11.9689   9.0386 -11.9689   9.0386   0.0000   0.0000   16.497   7.9605  ?   ?  0.000000 7.960505 
1 1 1    8  -24    0 o  101.750   9.1205  120.045   21.049   0.0000   0.0000  120.045   21.049  ?   ?   101.750   9.1205 0.000000 9.120506 
1 1 1    8  -24    1 o  234.969   7.5383  635.018   40.553  645.641   56.181  623.462   58.596  236.565   10.385  232.361   11.032 4.203949 15.15077 
1 1 1    8  -24    2 o  556.935   13.591  3582.95  173.526  3615.65  243.943  3549.47  246.888  557.054   19.131  551.727   19.551 5.326538 27.35375 
1 1 1    8  -24    3 o  293.223   8.4137  989.234   56.498  932.432   78.769  1049.42   81.082  284.094   12.123  301.488   11.754 -17.39459 16.88531 
1 1 1    8  -24    4 o  283.109   8.2332  922.063   53.378  889.236   74.593  956.512   76.414  277.492   11.753  287.842   11.604 -10.34973 16.51604 
1 1 1    8  -24    5 o  164.092   6.5872  309.686   24.729  361.326   34.541  255.387   35.419  177.076   8.5341  148.566   10.467 28.50995 13.50483 
1 1 1    8  -24    6 o   45.531   8.2995   24.570   8.3436   13.670   10.876   40.159   13.007   35.256   11.613   58.240   10.109 -22.98439 15.39622 
1 1 1    8  -24    7 o  194.388   6.8539  434.516   30.495  482.694   42.879  385.214   43.377  204.646   9.1632  182.614   10.405 22.03232 13.86445 
1 1 1    8  -24    8 o  215.011   10.044  533.332   49.368  533.332   49.368   0.0000   0.0000  215.011   10.044  ?   ?  0.000000 10.04358 
1 1 1    8  -24    9 o  127.447   8.5657  187.608   24.881  187.608   24.881   0.0000   0.0000  127.447   8.5657  ?   ?  0.000000 8.565710 
1 1 1    8  -24   10 o  451.530   11.362  2351.87  117.515  2395.40  165.877  2308.01  166.508  454.295   15.952  445.791   16.321 8.503784 22.82193 
1 1 1    8  -24   11 o  119.287   5.9490  163.770   16.217  145.728   22.755  182.391   23.117  112.200   8.9202  125.700   8.0649 -13.50012 12.02552 
1 1 1    8  -24   12 o  189.557   6.7013  413.255   29.075  395.836   40.943  430.974   41.295  185.170   9.6788  193.280   9.3476 -8.109833 13.45571 
1 1 1    8  -24   14 o  239.912   10.590  664.855   58.102   0.0000   0.0000  664.855   58.102  ?   ?   239.912   10.590 0.000000 10.59043 
1 1 1    8  -24   15 o  285.936   8.2009  941.352   53.701  957.428   75.840  925.188   76.050  287.747   11.520  282.802   11.756 4.945251 16.45978 
1 1 1    8  -24   17 o  325.180   8.9139  1218.96   66.386  1239.33   93.852  1198.57   93.918  326.982   12.544  321.486   12.769 5.495209 17.89935 
1 1 1    8  -24   18 o  222.927   7.1856  572.195   36.674  561.856   51.837  582.557   51.892  220.383   10.289  224.449   10.111 -4.066360 14.42550 
1 1 1    8  -24   19 o  173.777   9.2128  349.207   36.570  349.207   36.570   0.0000   0.0000  173.777   9.2128  ?   ?  0.000000 9.212758 
1 1 1    8  -24   20 f  181.820   6.6211  380.711   27.551  405.815   38.987  355.668   38.940  187.343   9.1051  175.246   9.7311 12.09708 13.32652 
1 1 1    8  -24   21 o  333.654   12.963  1295.64   98.966  1295.64   98.966   0.0000   0.0000  333.654   12.963  ?   ?  0.000000 12.96334 
1 1 1    8  -24   22 o  233.092   10.489  630.064   55.904  630.064   55.904   0.0000   0.0000  233.092   10.489  ?   ?  0.000000 10.48901 
1 1 1    8  -24   23 o  199.306   6.8754  457.885   31.366  478.233   44.449  437.702   44.269  203.163   9.5707  194.253   9.9744 8.910156 13.82347 
1 1 1    8  -24   24 o   83.505   5.8593   80.594   11.145   67.217   15.693   94.208   15.832   75.709   9.2326   90.061   7.7432 -14.35207 12.04987 
1 1 1    8  -24   25 o  166.836   6.5358  320.981   24.948  259.887   34.826  385.384   35.757  149.407   10.230  182.452   8.5729 -33.04559 13.34702 
1 1 1    8  -24   26 o  277.285   11.706  896.808   74.245   0.0000   0.0000  896.808   74.245  ?   ?   277.285   11.706 0.000000 11.70633 
1 1 1    8  -24   27 o  220.469   10.476  566.106   52.794   0.0000   0.0000  566.106   52.794  ?   ?   220.469   10.476 0.000000 10.47571 
1 1 1    8  -24   28 o  116.652   6.2141  157.259   16.558  134.307   22.970  182.086   23.890  107.177   9.4454  125.151   8.3750 -17.97408 12.62363 
1 1 1    8  -24   29 o  140.985   6.6532  229.864   21.442  207.915   30.524  251.249   30.128  133.298   10.063  146.889   8.9903 -13.59087 13.49418 
1 1 1    8  -24   30 o  132.379   6.6750  202.928   20.191  216.133   28.939  190.402   28.186  135.981   9.3402  127.487   9.7174 8.493652 13.47836 
1 1 1    8  -24   31 o   90.833   6.8404   95.982   14.139  105.587   21.038   88.070   19.094   94.582   9.8471   86.300   9.8260 8.281593 13.91097 
1 1 1    8  -24   32 o  187.348   6.9318  407.442   29.720  414.915   42.023  399.964   42.037  187.896   9.7898  184.381   9.9825 3.515366 13.98176 
1 1 1    8  -24   33 o   49.339   11.928   30.131   13.341   30.131   13.341   0.0000   0.0000   49.339   11.928  ?   ?  0.000000 11.92772 
1 1 1    8  -24   34 o   74.490   7.0800   65.246   11.945   69.857   16.488   60.153   17.329   76.315   9.6390   70.211   11.138 6.103279 14.72954 
1 1 1    8  -24   35 o   72.778   7.1116   62.502   11.714   59.964   16.142   65.325   17.024   70.177   10.344   73.267   10.430 -3.089287 14.68951 
1 1 1    8  -24   36 o  103.170   6.5311  124.946   15.367  107.600   21.232  144.030   22.271   94.229   9.9806  109.710   8.9322 -15.48081 13.39387 
1 1 1    8  -24   38 o   82.839   6.7541   81.439   12.715   72.795   17.440   91.246   18.577   76.660   10.175   86.306   9.5489 -9.645409 13.95399 
1 1 1    8  -24   39 o   63.272   11.259   51.319   15.733   0.0000   0.0000   51.319   15.733  ?   ?    63.272   11.259 0.000000 11.25926 
1 1 1    8  -24   40 o   67.566   7.3482   55.308   11.199   70.618   16.419   41.989   15.314   74.983   9.7847   56.166   12.240 18.81730 15.67041 
1 1 1    8  -24   41 o   32.277   10.148   13.270   8.3713   17.589   12.074   9.2730   11.617   36.664   12.241   30.170   11.721 6.493839 16.94798 
1 1 1    8  -24   42 o   62.063   11.500   51.365   15.760   51.365   15.760   0.0000   0.0000   62.063   11.500  ?   ?  0.000000 11.50034 
1 1 1    8  -24   43 o   26.517   10.996   4.9922   10.957   4.9922   10.957   0.0000   0.0000   26.517   10.996  ?   ?  0.000000 10.99578 
1 1 1    8  -24   44 o   26.275   10.963   5.0734   10.989   5.0734   10.989   0.0000   0.0000   26.275   10.963  ?   ?  0.000000 10.96314 
1 1 1    8  -23    0 o  520.809   18.495  3153.39  220.471   0.0000   0.0000  3153.39  220.471  ?   ?   520.809   18.495 0.000000 18.49543 
1 1 1    8  -23    1 o   99.744   9.0065  115.303   20.372   0.0000   0.0000  115.303   20.372  ?   ?    99.744   9.0065 0.000000 9.006516 
1 1 1    8  -23    2 o  404.631   10.579  1885.59   98.044  2042.03  137.302  1722.84  140.048  420.287   14.271  385.608   15.877 34.67966 21.34808 
1 1 1    8  -23    3 o  170.808   6.6272  335.443   25.901  344.199   35.728  325.743   37.602  172.800   9.0508  168.006   9.8056 4.793900 13.34416 
1 1 1    8  -23    4 o  109.632   6.2374  138.402   15.611  145.584   21.638  130.604   22.546  112.239   8.4719  106.171   9.3591 6.068672 12.62401 
1 1 1    8  -23    5 o  271.613   8.0439  848.292   50.031  873.716   69.981  821.710   71.555  275.266   11.113  266.843   11.726 8.422974 16.15510 
1 1 1    8  -23    6 o  284.522   8.2464  930.920   53.731  984.672   75.443  875.591   76.542  292.221   11.283  275.399   12.154 16.82150 16.58370 
1 1 1    8  -23    7 o  226.108   7.2989  587.734   37.784  644.571   53.097  529.430   53.778  236.527   9.8137  214.174   10.990 22.35336 14.73385 
1 1 1    8  -23    8 o  449.831   11.349  2331.74  116.935  2466.99  164.880  2194.86  165.867  461.619   15.603  435.080   16.661 26.53922 22.82622 
1 1 1    8  -23    9 o  608.951   20.824  4324.28  290.266  4324.28  290.266   0.0000   0.0000  608.951   20.824  ?   ?  0.000000 20.82354 
1 1 1    8  -23   10 o  286.036   11.599  944.192   75.901  944.192   75.901   0.0000   0.0000  286.036   11.599  ?   ?  0.000000 11.59930 
1 1 1    8  -23   11 o  553.464   13.417  3536.39  170.238  3462.15  240.414  3611.06  241.093  545.237   19.265  557.014   18.908 -11.77655 26.99337 
1 1 1    8  -23   12 o  410.256   14.935  1949.64  140.232  1949.64  140.232   0.0000   0.0000  410.256   14.935  ?   ?  0.000000 14.93542 
1 1 1    8  -23   13 o  141.002   6.0982  228.682   19.665  245.768   27.603  211.070   28.024  145.979   8.2823  135.154   9.0978 10.82489 12.30307 
1 1 1    8  -23   14 o  160.581   6.3076  296.558   23.174  283.612   32.564  309.842   32.988  156.743   9.1016  163.888   8.8126 -7.145645 12.66893 
1 1 1    8  -23   15 o  222.974   10.188  573.881   51.937   0.0000   0.0000  573.881   51.937  ?   ?   222.974   10.188 0.000000 10.18752 
1 1 1    8  -23   16 o  145.988   8.7747  246.117   29.231   0.0000   0.0000  246.117   29.231  ?   ?   145.988   8.7747 0.000000 8.774736 
1 1 1    8  -23   17 o   91.057   5.8439   95.602   12.134  103.805   17.149   87.377   17.172   94.671   7.9758   86.696   8.7605 7.974861 11.84730 
1 1 1    8  -23   18 o  117.414   5.9149  158.738   15.870  184.187   22.603  133.998   22.286  126.299   7.8455  107.483   9.1309 18.81617 12.03856 
1 1 1    8  -23   19 o  276.265   8.0428  879.104   50.882  960.803   72.018  797.673   71.899  288.246   10.919  262.357   11.986 25.88861 16.21370 
1 1 1    8  -23   20 o  219.909   7.1454  556.820   35.974  590.039   50.896  523.656   50.854  225.929   9.8505  212.699   10.461 13.23065 14.36925 
1 1 1    8  -23   21 o  112.144   5.9491  144.930   15.240  145.521   21.559  144.339   21.545  112.068   8.4540  111.605   8.4845 0.4632187 11.97738 
1 1 1    8  -23   23 o  155.400   8.9849  279.634   31.872  279.634   31.872   0.0000   0.0000  155.400   8.9849  ?   ?  0.000000 8.984856 
1 1 1    8  -23   24 o  201.831   6.9177  469.527   31.960  456.593   45.140  482.528   45.257  198.439   9.9547  204.068   9.7019 -5.629028 13.90044 
1 1 1    8  -23   25 o  372.856   9.8690  1609.94   84.281  1575.07  119.116  1644.90  119.268  366.799   14.193  375.013   13.897 -8.214294 19.86366 
1 1 1    8  -23   26 o  265.524   7.9403  814.193   48.278  759.691   68.044  869.446   68.511  255.373   11.654  273.485   10.950 -18.11179 15.99071 
1 1 1    8  -23   28 o  214.239   10.346  534.331   50.664   0.0000   0.0000  534.331   50.664  ?   ?   214.239   10.346 0.000000 10.34644 
1 1 1    8  -23   29 o   31.979   9.2979   12.098   7.2224   11.538   8.8545   13.212   12.485   32.062   10.474   35.523   12.432 -3.460846 16.25575 
1 1 1    8  -23   30 o  199.994   6.9908  462.404   32.002  423.489   44.882  502.648   45.642  190.420   10.320  207.750   9.6096 -17.33049 14.10141 
1 1 1    8  -23   31 o  188.497   10.048  415.547   43.260  415.547   43.260   0.0000   0.0000  188.497   10.048  ?   ?  0.000000 10.04754 
1 1 1    8  -23   32 o  115.544   6.6698  154.899   17.592  159.029   25.108  150.916   24.656  116.369   9.4942  113.317   9.5809 3.051392 13.48826 
1 1 1    8  -23   33 o   40.490   9.8202   19.975   9.0203   26.530   14.288   15.630   11.632   46.469   12.937   36.812   12.003 9.656712 17.64768 
1 1 1    8  -23   34 o   63.282   11.925   49.171   16.665   49.171   16.665   0.0000   0.0000   63.282   11.925  ?   ?  0.000000 11.92460 
1 1 1    8  -23   35 f  109.058   9.6100  141.736   23.780  141.736   23.780   0.0000   0.0000  109.058   9.6100  ?   ?  0.000000 9.610049 
1 1 1    8  -23   36 o   89.578   9.9583   96.758   20.104   96.758   20.104   0.0000   0.0000   89.578   9.9583  ?   ?  0.000000 9.958331 
1 1 1    8  -23   37 o  103.784   6.5640  126.544   15.537  139.662   22.404  114.390   21.566  107.848   9.1480   97.203   9.8122 10.64545 13.41505 
1 1 1    8  -23   38 o   24.348   10.396   0.8965   10.258   0.0000   0.0000   0.8965   10.258  ?   ?    24.348   10.396 0.000000 10.39597 
1 1 1    8  -23   39 o   41.505   9.6461   21.714   9.0030   11.351   13.028   31.188   12.456   33.114   12.525   49.272   11.272 -16.15815 16.85072 
1 1 1    8  -23   40 o   30.056   10.143   10.774   8.2872   17.496   11.796   4.2235   11.645   37.075   12.088   27.317   11.332 9.757881 16.56900 
1 1 1    8  -23   41 o   41.268   9.7796   21.937   9.1096   24.259   12.986   19.688   12.782   42.445   12.503   38.663   12.581 3.782402 17.73705 
1 1 1    8  -23   42 o   36.986   10.456   17.965   9.2582   25.968   12.040   6.3893   14.481   43.836   11.745   30.137   12.581 13.69877 17.21099 
1 1 1    8  -23   43 o   47.562   9.0227   28.942   9.4779   27.288   11.989   31.698   15.476   44.781   11.590   47.108   13.585 -2.327091 17.85719 
1 1 1    8  -23   44 o   29.082   11.068   9.5502   10.212   9.5502   10.212   0.0000   0.0000   29.082   11.068  ?   ?  0.000000 11.06843 
1 1 1    8  -23   45 o   48.887   11.688   33.773   12.921   33.773   12.921   0.0000   0.0000   48.887   11.688  ?   ?  0.000000 11.68757 
1 1 1    8  -22    0 o  487.641   12.078  2738.57  135.019  2614.71  188.903  2867.94  193.055  474.981   17.378  497.610   16.948 -22.62900 24.27420 
1 1 1    8  -22    1 o  558.460   19.532  3622.02  249.665   0.0000   0.0000  3622.02  249.665  ?   ?   558.460   19.532 0.000000 19.53151 
1 1 1    8  -22    2 o  124.718   9.0595  179.676   25.725   0.0000   0.0000  179.676   25.725  ?   ?   124.718   9.0595 0.000000 9.059490 
1 1 1    8  -22    3 o  421.571   15.490  2054.57  149.445   0.0000   0.0000  2054.57  149.445  ?   ?   421.571   15.490 0.000000 15.48997 
1 1 1    8  -22    4 o  364.855   9.6429  1531.14   80.584  1393.32  112.745  1675.08  115.221  347.324   14.190  381.064   13.210 -33.74026 19.38673 
1 1 1    8  -22    5 o  453.372   11.470  2366.73  119.110  2588.64  167.606  2140.30  169.301  473.299   15.468  429.893   17.214 43.40567 23.14271 
1 1 1    8  -22    6 o  315.558   8.7541  1144.85   63.266  1129.93   88.821  1160.23   90.138  313.012   12.403  317.185   12.420 -4.173523 17.55253 
1 1 1    8  -22    7 o  369.374   9.7725  1569.46   82.678  1671.10  116.371  1465.86  117.486  380.574   13.359  356.212   14.417 24.36212 19.65500 
1 1 1    8  -22    8 o  252.465   7.6613  732.572   44.290  770.476   62.158  693.481   63.123  258.617   10.506  245.239   11.258 13.37823 15.39878 
1 1 1    8  -22    9 o  132.399   6.0447  201.577   18.298  208.395   25.616  194.473   26.148  134.432   8.3534  129.797   8.8404 4.634415 12.16268 
1 1 1    8  -22   10 o  400.955   14.629  1857.96  134.238  1857.96  134.238   0.0000   0.0000  400.955   14.629  ?   ?  0.000000 14.62884 
1 1 1    8  -22   11 o  296.044   11.832  1010.91   80.140  1010.91   80.140   0.0000   0.0000  296.044   11.832  ?   ?  0.000000 11.83230 
1 1 1    8  -22   12 o  112.422   8.3093  146.008   21.263  146.008   21.263   0.0000   0.0000  112.422   8.3093  ?   ?  0.000000 8.309254 
1 1 1    8  -22   13 o   89.247   5.7841   91.794   11.770  104.901   16.743   78.987   16.550   95.248   7.7345   82.417   8.9005 12.83168 11.79158 
1 1 1    8  -22   14 f  329.292   12.753  1252.70   96.089   0.0000   0.0000  1252.70   96.089  ?   ?   329.292   12.753 0.000000 12.75311 
1 1 1    8  -22   15 f  494.116   12.184  2815.92  138.007  2845.06  195.082  2786.72  195.261  494.855   17.223  489.673   17.422 5.182098 24.49810 
1 1 1    8  -22   16 o  255.028   10.894  750.785   63.544   0.0000   0.0000  750.785   63.544  ?   ?   255.028   10.894 0.000000 10.89408 
1 1 1    8  -22   17 o  119.726   8.4591  165.674   23.068   0.0000   0.0000  165.674   23.068  ?   ?   119.726   8.4591 0.000000 8.459096 
1 1 1    8  -22   18 o  140.586   6.0672  227.385   19.508  224.525   27.560  230.257   27.616  139.427   8.6655  141.214   8.5710 -1.786743 12.18820 
1 1 1    8  -22   19 o  299.224   8.4262  1031.03   57.743  1083.00   81.634  978.990   81.687  306.039   11.657  290.809   12.281 15.23001 16.93230 
1 1 1    8  -22   20 o   76.281   5.8458   67.220   10.145   75.106   14.525   59.709   14.175   80.405   7.9854   71.475   8.8394 8.930878 11.91225 
1 1 1    8  -22   21 o  172.414   6.4875  342.141   25.596  341.161   36.179  343.123   36.217  171.806   9.2197  172.304   9.2023 -0.4973145 13.02631 
1 1 1    8  -22   22 o  158.401   6.3173  288.863   22.894  311.699   32.466  266.277   32.288  164.246   8.6531  151.669   9.3314 12.57755 12.72605 
1 1 1    8  -22   23 o  147.031   6.2246  248.973   20.933  253.312   29.581  244.619   29.627  147.967   8.7598  145.370   8.9334 2.597183 12.51152 
1 1 1    8  -22   24 o  152.353   8.9344  268.735   31.067  268.735   31.067   0.0000   0.0000  152.353   8.9344  ?   ?  0.000000 8.934432 
1 1 1    8  -22   25 o   74.421   8.6824   64.765   14.535   0.0000   0.0000   64.765   14.535  ?   ?    74.421   8.6824 0.000000 8.682432 
1 1 1    8  -22   26 o  207.324   7.0085  495.606   33.262  501.587   46.998  489.603   47.082  207.969   9.8861  205.430   10.028 2.539459 14.08163 
1 1 1    8  -22   27 o  206.081   7.0161  489.850   33.098  438.285   46.434  543.111   47.191  194.165   10.471  216.449   9.5339 -22.28372 14.16085 
1 1 1    8  -22   28 o  108.799   9.4055  138.030   23.229   0.0000   0.0000  138.030   23.229  ?   ?   108.799   9.4055 0.000000 9.405547 
1 1 1    8  -22   29 o  264.972   11.385  819.188   68.998   0.0000   0.0000  819.188   68.998  ?   ?   264.972   11.385 0.000000 11.38550 
1 1 1    8  -22   30 o   56.822   7.0862   37.831   9.0305   29.109   12.088   48.846   13.584   49.039   11.022   64.209   9.5163 -15.16960 14.56172 
1 1 1    8  -22   31 o   84.919   8.6840   84.441   16.668   84.441   16.668   0.0000   0.0000   84.919   8.6840  ?   ?  0.000000 8.683994 
1 1 1    8  -22   32 f  102.102   6.7431  120.963   15.695   91.797   22.486  148.669   21.916   87.793   11.445  112.853   8.5345 -25.05959 14.27665 
1 1 1    8  -22   33 o   14.104   6.8634 -12.5239   7.0926 -27.1910   10.963  -1.9647   9.3016   15.667   7.7927   22.027   9.6490 -6.359865 12.40279 
1 1 1    8  -22   34 o  132.888   6.5284  205.024   19.827  188.325   28.505  220.675   27.596  126.288   9.9258  137.171   8.8227 -10.88237 13.28014 
1 1 1    8  -22   35 o   23.578   10.097  -0.0001   9.7287  -0.0001   9.7287   0.0000   0.0000   23.578   10.097  ?   ?  0.000000 10.09699 
1 1 1    8  -22   36 o  116.201   9.1406  160.384   24.153  160.384   24.153   0.0000   0.0000  116.201   9.1406  ?   ?  0.000000 9.140559 
1 1 1    8  -22   37 o   12.223   5.9763 -10.4449   5.5632 -12.8600   10.378  -9.4710   6.5902   18.506   8.8231   14.316   6.8801 4.189856 11.18854 
1 1 1    8  -22   38 o   45.254   9.4656   25.363   9.5035   30.993   13.786   20.265   13.119   49.228   12.262   40.325   12.708 8.902821 17.65911 
1 1 1    8  -22   39 o   15.059   7.1617  -8.1160   6.7518   0.0000   0.0000  -8.1160   6.7518  ?   ?    15.059   7.1617 0.000000 7.161680 
1 1 1    8  -22   40 o  124.665   9.6730  190.615   27.428   0.0000   0.0000  190.615   27.428  ?   ?   124.665   9.6730 0.000000 9.673016 
1 1 1    8  -22   41 o   40.732   10.381   21.418   9.7199   14.507   12.834   30.713   14.885   34.893   12.565   47.651   13.181 -12.75837 18.21051 
1 1 1    8  -22   42 o   46.065   9.2432   27.000   9.4213   16.912   11.828   44.510   15.583   36.201   12.116   57.675   12.169 -21.47391 17.17248 
1 1 1    8  -22   43 o   31.126   10.318   12.157   8.5808  -2.2043   10.556   40.135   14.733   22.439   10.030   54.400   12.124 -31.96142 15.73492 
1 1 1    8  -22   44 o   26.766   10.308   7.3023   8.9260   6.2767   11.887   8.6283   13.516   28.065   11.527   30.470   12.376 -2.404837 16.91232 
1 1 1    8  -22   45 o   28.437   11.640   7.3000   12.068   7.3000   12.068   0.0000   0.0000   28.437   11.640  ?   ?  0.000000 11.63964 
1 1 1    8  -22   46 o   23.062   10.358  -1.3922   11.407  -1.3922   11.407   0.0000   0.0000   23.062   10.358  ?   ?  0.000000 10.35808 
1 1 1    8  -21    0 o  492.417   12.259  2790.69  138.385  2826.62  193.667  2753.21  197.810  494.331   17.116  487.703   17.722 6.628632 24.63783 
1 1 1    8  -21    1 o  241.139   7.6250  668.188   42.098  694.535   58.145  639.162   61.030  245.596   10.351  235.474   11.339 10.12231 15.35289 
1 1 1    8  -21    2 o  638.657   21.854  4737.29  319.486   0.0000   0.0000  4737.29  319.486  ?   ?   638.657   21.854 0.000000 21.85373 
1 1 1    8  -21    3 o  486.065   17.289  2731.52  192.345   0.0000   0.0000  2731.52  192.345  ?   ?   486.065   17.289 0.000000 17.28937 
1 1 1    8  -21    4 o  296.647   12.133  1013.97   82.333   0.0000   0.0000  1013.97   82.333  ?   ?   296.647   12.133 0.000000 12.13258 
1 1 1    8  -21    5 o  118.598   6.0436  161.781   16.377  148.471   22.947  175.597   23.380  113.356   8.9019  123.391   8.3139 -10.03486 12.18049 
1 1 1    8  -21    6 o  160.287   6.4288  295.254   23.575  334.393   33.057  254.744   33.630  170.443   8.4869  148.572   9.9310 21.87106 13.06337 
1 1 1    8  -21    7 o  284.927   8.1799  932.838   53.374  893.416   74.833  973.658   76.149  278.468   11.749  290.762   11.447 -12.29428 16.40311 
1 1 1    8  -21    8 o  228.717   7.2775  601.008   38.109  636.116   53.406  564.585   54.397  235.078   9.9324  221.358   10.752 13.72063 14.63740 
1 1 1    8  -21    9 o  565.788   13.665  3686.95  177.235  3811.48  250.167  3561.45  251.131  573.660   19.049  554.274   19.796 19.38586 27.47279 
1 1 1    8  -21   10 o  159.622   8.8339  293.551   32.199  293.551   32.199   0.0000   0.0000  159.622   8.8339  ?   ?  0.000000 8.833885 
1 1 1    8  -21   11 f  662.487   22.384  5106.94  339.467  5106.94  339.467   0.0000   0.0000  662.487   22.384  ?   ?  0.000000 22.38438 
1 1 1    8  -21   12 o  405.190   14.733  1896.40  136.626  1896.40  136.626   0.0000   0.0000  405.190   14.733  ?   ?  0.000000 14.73328 
1 1 1    8  -21   14 o  383.120   9.9680  1689.17   87.473  1725.78  123.541  1652.36  123.870  386.516   13.966  378.119   14.316 8.397247 19.99975 
1 1 1    8  -21   15 o  346.423   9.2727  1380.78   73.574  1442.68  103.976  1318.70  104.122  353.501   12.852  337.829   13.472 15.67224 18.61863 
1 1 1    8  -21   16 o   38.980   6.9431   17.972   5.9768   20.989   8.7996   15.389   8.1434   41.899   9.3940   35.970   9.6687 5.928123 13.48074 
1 1 1    8  -21   17 o  470.318   16.674  2567.77  179.491   0.0000   0.0000  2567.77  179.491  ?   ?   470.318   16.674 0.000000 16.67398 
1 1 1    8  -21   18 f  139.438   8.6099  224.444   27.388   0.0000   0.0000  224.444   27.388  ?   ?   139.438   8.6099 0.000000 8.609925 
1 1 1    8  -21   19 o   67.490   5.9032   52.694   9.0414   50.277   13.009   54.953   12.575   65.513   8.8913   68.654   8.1485 -3.140770 12.06041 
1 1 1    8  -21   20 o  231.009   7.2747  613.968   38.477  606.955   54.354  621.011   54.476  229.244   10.370  231.905   10.272 -2.660645 14.59628 
1 1 1    8  -21   21 o  157.573   6.2831  285.681   22.651  277.260   31.877  294.268   32.191  154.917   9.0149  159.637   8.8308 -4.720673 12.61951 
1 1 1    8  -21   22 o   21.540   7.7282   4.4893   4.8504   4.7771   6.8839   4.2055   6.8354   24.081   9.1056   23.494   9.0273 0.5872803 12.82204 
1 1 1    8  -21   23 o  202.214   6.8907  470.767   31.896  457.385   45.059  484.208   45.156  198.845   9.9162  204.655   9.6521 -5.809601 13.83813 
1 1 1    8  -21   24 o  124.161   5.9926  177.587   17.007  164.107   23.870  191.485   24.236  118.987   8.8134  128.660   8.2609 -9.672859 12.07964 
1 1 1    8  -21   25 o  101.511   8.2842  119.557   19.110  119.557   19.110   0.0000   0.0000  101.511   8.2842  ?   ?  0.000000 8.284175 
1 1 1    8  -21   26 o  284.219   11.695  938.804   76.038  938.804   76.038   0.0000   0.0000  284.219   11.695  ?   ?  0.000000 11.69515 
1 1 1    8  -21   27 o  363.291   9.6819  1527.62   80.562  1556.59  113.875  1498.59  113.988  364.991   13.634  357.975   13.917 7.016479 19.48200 
1 1 1    8  -21   28 o   27.563   8.8842   8.5343   6.3831   10.818   7.7661   3.7783   11.206   30.835   9.7850   27.829   11.281 3.005951 14.93369 
1 1 1    8  -21   29 o  108.599   6.1264  136.183   15.190  107.590   20.828  168.677   22.203   95.920   9.6006  120.599   8.0776 -24.67925 12.54667 
1 1 1    8  -21   30 o  163.996   9.5453  312.803   35.731   0.0000   0.0000  312.803   35.731  ?   ?   163.996   9.5453 0.000000 9.545300 
1 1 1    8  -21   31 o  177.342   6.7559  363.309   27.416  317.887   38.039  412.407   39.548  165.062   10.101  188.356   9.1867 -23.29433 13.65388 
1 1 1    8  -21   32 o   66.202   6.9979   51.165   10.460   38.286   13.570   70.021   16.419   56.370   10.895   77.070   9.4936 -20.70060 14.45098 
1 1 1    8  -21   33 o  159.682   6.6691  295.127   24.359  300.329   34.110  289.711   34.799  160.353   9.3192  157.364   9.6934 2.989655 13.44659 
1 1 1    8  -21   34 o   55.929   12.576   38.436   15.731   38.436   15.731   0.0000   0.0000   55.929   12.576  ?   ?  0.000000 12.57583 
1 1 1    8  -21   35 o  118.061   6.5193  161.994   17.576  163.046   25.328  161.016   24.409  117.555   9.4790  116.920   9.1803 0.6355438 13.19582 
1 1 1    8  -21   36 o   41.076   13.137   20.205   13.977   20.205   13.977   0.0000   0.0000   41.076   13.137  ?   ?  0.000000 13.13745 
1 1 1    8  -21   38 o   22.965   9.3427   2.8279   7.7177  -9.6323   11.385   13.421   10.498   20.864   9.7259   33.966   11.415 -13.10288 14.99668 
1 1 1    8  -21   39 o   26.703   9.8943   7.0195   8.0435   17.521   11.758  -2.2163   11.027   37.716   12.048   23.556   10.405 14.16020 15.91962 
1 1 1    8  -21   40 o   25.644   10.167   4.9934   8.8936   0.0000   0.0000   4.9934   8.8936  ?   ?    25.644   10.167 0.000000 10.16697 
1 1 1    8  -21   41 o   78.843   11.315   79.041   19.867   0.0000   0.0000   79.041   19.867  ?   ?    78.843   11.315 0.000000 11.31543 
1 1 1    8  -21   42 o   25.270   9.6440   6.0914   7.7659  -1.2815   9.4985   20.956   13.487   21.952   9.6788   39.851   12.920 -17.89903 16.14320 
1 1 1    8  -21   43 o   26.052   10.143   6.2979   8.7135   7.3850   11.582   4.8800   13.227   28.898   11.554   28.561   11.980 0.3370438 16.64405 
1 1 1    8  -21   44 o   33.475   10.802   14.491   9.4338   30.492   12.658  -5.5015   14.149   47.422   11.713   24.476   11.206 22.94569 16.21022 
1 1 1    8  -21   45 o   33.820   10.883   15.160   9.5804   6.7479   12.607   26.657   14.739   28.685   11.835   42.961   13.460 -14.27538 17.92330 
1 1 1    8  -21   46 o   32.271   11.362   13.734   10.438   13.734   10.438   0.0000   0.0000   32.271   11.362  ?   ?  0.000000 11.36154 
1 1 1    8  -21   47 o   28.319   11.540   7.9176   11.797   7.9176   11.797   0.0000   0.0000   28.319   11.540  ?   ?  0.000000 11.53953 
1 1 1    8  -20    0 o  391.448   10.333  1761.77   92.641  1866.85  129.117  1650.28  132.999  402.450   14.016  378.138   15.375 24.31204 20.80475 
1 1 1    8  -20    1 o  282.704   8.2315  918.172   53.290  876.261   73.754  963.953   77.084  275.846   11.690  289.348   11.645 -13.50201 16.49999 
1 1 1    8  -20    2 o  468.775   11.622  2525.79  124.895  2332.19  174.966  2726.93  178.340  449.428   17.013  486.219   16.022 -36.79141 23.36957 
1 1 1    8  -20    3 o  709.645   16.777  5804.64  272.935  5960.69  384.502  5646.14  387.492  716.859   23.429  697.364   24.275 19.49506 33.73728 
1 1 1    8  -20    4 o  179.501   9.6159  371.041   39.425   0.0000   0.0000  371.041   39.425  ?   ?   179.501   9.6159 0.000000 9.615904 
1 1 1    8  -20    5 o   84.458   8.6242   82.729   16.464   0.0000   0.0000   82.729   16.464  ?   ?    84.458   8.6242 0.000000 8.624228 
1 1 1    8  -20    6 o  100.153   5.9021  115.449   13.491  122.288   18.742  108.095   19.434  102.916   8.0069   96.633   8.8718 6.283302 11.95071 
1 1 1    8  -20    7 o  356.761   9.4932  1462.50   77.571  1509.06  108.996  1414.71  110.423  361.993   13.156  350.399   13.773 11.59415 19.04725 
1 1 1    8  -20    8 o  346.227   9.2647  1377.36   73.468  1331.38  103.245  1424.52  104.568  339.957   13.273  351.701   12.992 -11.74402 18.57339 
1 1 1    8  -20    9 o  117.045   8.3045  158.038   22.138  158.038   22.138   0.0000   0.0000  117.045   8.3045  ?   ?  0.000000 8.304528 
1 1 1    8  -20   10 o  912.005   21.135  9625.87  441.884  9756.94  624.450  9494.41  625.388  913.390   29.863  900.722   30.331 12.66779 42.56419 
1 1 1    8  -20   11 o  135.739   6.0095  211.778   18.654  204.722   26.162  219.074   26.604  133.255   8.6104  137.879   8.4575 -4.624008 12.06933 
1 1 1    8  -20   12 o  376.580   13.991  1635.42  120.572   0.0000   0.0000  1635.42  120.572  ?   ?   376.580   13.991 0.000000 13.99087 
1 1 1    8  -20   13 o  283.927   11.507  928.697   74.740  928.697   74.740   0.0000   0.0000  283.927   11.507  ?   ?  0.000000 11.50657 
1 1 1    8  -20   14 o  375.548   13.904  1627.49  119.499  1627.49  119.499   0.0000   0.0000  375.548   13.904  ?   ?  0.000000 13.90439 
1 1 1    8  -20   15 o  230.155   7.2510  608.735   38.210  631.322   53.928  585.965   54.146  234.115   10.072  225.483   10.504 8.632294 14.55230 
1 1 1    8  -20   16 o  207.546   6.9152  495.060   32.856  511.904   46.404  478.128   46.526  210.791   9.6285  203.662   9.9958 7.129166 13.87886 
1 1 1    8  -20   17 o  293.369   8.3028  989.709   55.783  942.908   78.775  1036.78   79.003  285.826   12.049  299.827   11.516 -14.00156 16.66717 
1 1 1    8  -20   18 o  204.286   9.7691  481.210   45.618   0.0000   0.0000  481.210   45.618  ?   ?   204.286   9.7691 0.000000 9.769124 
1 1 1    8  -20   19 o  215.877   9.9893  537.571   49.302   0.0000   0.0000  537.571   49.302  ?   ?   215.877   9.9893 0.000000 9.989290 
1 1 1    8  -20   20 o  415.520   10.618  1990.65  101.057  2120.79  142.902  1860.45  142.931  427.797   14.593  400.333   15.604 27.46390 21.36437 
1 1 1    8  -20   21 o  176.199   6.4977  357.093   26.201  356.585   36.917  357.608   37.192  175.770   9.1939  176.015   9.2498 -0.2453766 13.04171 
1 1 1    8  -20   22 o   67.663   8.6368   53.535   13.092   53.535   13.092   0.0000   0.0000   67.663   8.6368  ?   ?  0.000000 8.636796 
1 1 1    8  -20   23 o  251.900   7.6377  730.547   44.054  728.761   62.248  732.339   62.357  251.031   10.842  251.649   10.834 -0.6181488 15.32781 
1 1 1    8  -20   24 o   67.563   5.9435   52.850   9.1119   55.816   12.617   49.617   13.173   69.162   8.1120   64.994   9.0893 4.167641 12.18275 
1 1 1    8  -20   25 o  298.035   8.4440  1024.33   57.634  1049.88   81.449  998.699   81.565  300.862   11.832  293.330   12.156 7.532166 16.96371 
1 1 1    8  -20   26 o  130.005   8.5537  195.715   25.351  195.715   25.351   0.0000   0.0000  130.005   8.5537  ?   ?  0.000000 8.553671 
1 1 1    8  -20   27 o  163.143   9.1175  308.277   33.963  308.277   33.963   0.0000   0.0000  163.143   9.1175  ?   ?  0.000000 9.117487 
1 1 1    8  -20   28 o  241.805   7.5304  674.528   41.692  662.955   58.824  686.210   59.100  238.919   10.768  243.122   10.629 -4.202652 15.13037 
1 1 1    8  -20   29 o  104.678   6.0680  126.497   14.499  117.005   19.924  137.181   21.138  100.262   8.7564  108.657   8.5552 -8.394684 12.24196 
1 1 1    8  -20   30 o  188.827   6.8533  411.416   29.617  379.509   41.293  445.221   42.503  180.661   10.010  195.856   9.4947 -15.19441 13.79638 
1 1 1    8  -20   31 o   39.158   12.432   17.655   12.534   0.0000   0.0000   17.655   12.534  ?   ?    39.158   12.432 0.000000 12.43161 
1 1 1    8  -20   32 o  179.354   6.7736  371.632   27.800  313.248   38.439  435.657   40.254  163.781   10.290  193.618   9.0944 -29.83791 13.73293 
1 1 1    8  -20   33 o  152.161   6.5193  267.644   22.688  243.433   31.258  294.600   32.982  144.410   9.4948  159.036   9.0844 -14.62657 13.14071 
1 1 1    8  -20   34 o  172.307   9.7886  347.478   38.506  347.478   38.506   0.0000   0.0000  172.307   9.7886  ?   ?  0.000000 9.788585 
1 1 1    8  -20   35 o   33.193   10.122   12.992   8.4020   7.5221   11.437   19.404   12.384   30.356   11.674   40.310   12.288 -9.954369 16.94935 
1 1 1    8  -20   36 o  124.467   9.4766  182.904   26.837   0.0000   0.0000  182.904   26.837  ?   ?   124.467   9.4766 0.000000 9.476602 
1 1 1    8  -20   37 f  160.519   9.6603  305.631   35.384  305.631   35.384   0.0000   0.0000  160.519   9.6603  ?   ?  0.000000 9.660290 
1 1 1    8  -20   38 o   47.638   11.580   28.431   12.521   28.431   12.521   0.0000   0.0000   47.638   11.580  ?   ?  0.000000 11.57971 
1 1 1    8  -20   39 o   96.991   6.6367  110.595   14.668   83.007   20.588  139.030   20.902   82.019   11.245  107.964   8.5139 -25.94543 14.10478 
1 1 1    8  -20   40 o   35.012   12.192   14.257   11.999   14.257   11.999   0.0000   0.0000   35.012   12.192  ?   ?  0.000000 12.19215 
1 1 1    8  -20   41 o   90.071   10.090  100.201   20.477   0.0000   0.0000  100.201   20.477  ?   ?    90.071   10.090 0.000000 10.09035 
1 1 1    8  -20   42 o   71.400   11.995   66.117   18.938   0.0000   0.0000   66.117   18.938  ?   ?    71.400   11.995 0.000000 11.99514 
1 1 1    8  -20   43 o  100.519   7.0058  121.429   16.043  115.549   21.826  128.339   23.661   95.726   10.098  100.648   10.405 -4.922501 14.49902 
1 1 1    8  -20   44 o   63.593   7.8213   49.767   11.162   57.050   14.434   38.933   17.605   66.996   9.6785   52.181   14.297 14.81563 17.26496 
1 1 1    8  -20   45 o   31.529   10.401   12.681   8.7238   29.698   12.488  -3.5378   12.192   46.635   11.702   23.363   10.581 23.27147 15.77633 
1 1 1    8  -20   46 o   33.055   10.769   14.535   9.3645   2.2574   12.441   30.586   14.224   25.966   11.270   45.939   12.952 -19.97340 17.16848 
1 1 1    8  -20   47 f   26.943   11.176   5.9737   11.323   5.9737   11.323   0.0000   0.0000   26.943   11.176  ?   ?  0.000000 11.17578 
1 1 1    8  -20   48 o   24.812   10.691   2.8049   11.033   2.8049   11.033   0.0000   0.0000   24.812   10.691  ?   ?  0.000000 10.69076 
1 1 1    8  -19    0 o  423.414   10.761  2060.49  104.366  1886.52  145.622  2244.23  149.653  404.501   15.734  441.381   14.811 -36.88007 21.60850 
1 1 1    8  -19    1 o  412.172   10.568  1952.19   99.769  1836.66  139.257  2074.02  143.007  399.231   15.244  424.352   14.723 -25.12125 21.19274 
1 1 1    8  -19    2 o  263.176   7.9114  795.404   47.676  783.766   66.023  808.086   68.920  261.004   11.059  265.001   11.371 -3.997650 15.86241 
1 1 1    8  -19    3 o  466.804   11.739  2504.59  125.519  2652.34  176.123  2352.09  178.930  479.821   16.034  451.621   17.315 28.20013 23.59866 
1 1 1    8  -19    4 o  430.202   10.994  2126.61  108.331  2270.93  152.029  1977.73  154.407  444.112   14.954  414.237   16.292 29.87466 22.11419 
1 1 1    8  -19    5 o  546.464   18.925  3445.23  236.719   0.0000   0.0000  3445.23  236.719  ?   ?   546.464   18.925 0.000000 18.92464 
1 1 1    8  -19    6 o  487.967   17.188  2744.68  191.973   0.0000   0.0000  2744.68  191.973  ?   ?   487.967   17.188 0.000000 17.18817 
1 1 1    8  -19    7 o  154.471   6.2582  274.114   22.115  260.392   30.728  288.862   31.854  150.366   8.9547  158.412   8.8063 -8.046112 12.55939 
1 1 1    8  -19    8 o  541.217   18.581  3379.39  230.196  3379.39  230.196   0.0000   0.0000  541.217   18.581  ?   ?  0.000000 18.58112 
1 1 1    8  -19    9 o  1131.10   26.052 14825.47  675.534 15738.51  954.690 13909.90  956.010  1159.21   35.969  1088.11   38.386 71.10278 52.60449 
1 1 1    8  -19   10 o  298.447   8.4043  1022.98   57.443  1087.69   80.834  956.969   81.646  307.490   11.488  288.306   12.382 19.18396 16.89027 
1 1 1    8  -19   11 o  600.346   20.433  4166.95  280.802   0.0000   0.0000  4166.95  280.802  ?   ?   600.346   20.433 0.000000 20.43301 
1 1 1    8  -19   12 o  316.120   8.7028  1147.99   63.008  1171.58   88.803  1124.07   89.414  319.019   12.165  312.435   12.509 6.583832 17.44883 
1 1 1    8  -19   13 o  613.649   14.621  4335.64  205.683  4265.50  290.578  4406.07  291.183  606.899   20.917  616.919   20.618 -10.01971 29.37041 
1 1 1    8  -19   14 o  376.958   13.918  1638.15  120.063  1638.15  120.063   0.0000   0.0000  376.958   13.918  ?   ?  0.000000 13.91755 
1 1 1    8  -19   15 o  514.873   17.871  3066.43  210.610  3066.43  210.610   0.0000   0.0000  514.873   17.871  ?   ?  0.000000 17.87062 
1 1 1    8  -19   16 o  285.611   8.1548  937.482   53.339  906.728   75.280  968.485   75.585  280.485   11.734  289.940   11.394 -9.454895 16.35545 
1 1 1    8  -19   17 o  292.269   8.2790  981.935   55.414  1055.85   78.354  907.969   78.381  302.710   11.311  280.554   12.216 22.15619 16.64852 
1 1 1    8  -19   18 o  180.605   6.5351  374.900   27.013  379.313   38.033  370.408   38.373  181.428   9.1741  179.259   9.3703 2.168655 13.11364 
1 1 1    8  -19   19 o  282.762   8.1197  919.429   52.579  913.518   74.259  925.372   74.456  281.387   11.536  283.217   11.492 -1.829926 16.28335 
1 1 1    8  -19   20 o   60.357   8.9543   42.796   12.015   0.0000   0.0000   42.796   12.015  ?   ?    60.357   8.9543 0.000000 8.954346 
1 1 1    8  -19   21 o  274.893   11.368  872.642   71.483   0.0000   0.0000  872.642   71.483  ?   ?   274.893   11.368 0.000000 11.36779 
1 1 1    8  -19   22 o  495.962   12.239  2840.15  139.155  3017.71  196.745  2662.40  196.846  509.295   16.875  477.849   18.002 31.44586 24.67417 
1 1 1    8  -19   23 o  110.397   5.8667  140.347   14.794  126.337   20.692  154.996   21.160  104.413   8.7245  115.811   8.0195 -11.39789 11.85031 
1 1 1    8  -19   24 o  135.034   6.0838  209.887   18.784  204.422   26.489  215.415   26.642  132.961   8.7390  136.529   8.5552 -3.567230 12.22951 
1 1 1    8  -19   25 o  185.526   6.6454  396.197   28.218  394.187   39.744  398.240   40.069  184.663   9.4195  185.607   9.4482 -0.9445496 13.34155 
1 1 1    8  -19   26 o  238.724   7.4493  656.534   40.718  680.352   57.515  632.603   57.652  242.451   10.372  233.679   10.791 8.772507 14.96757 
1 1 1    8  -19   27 o   46.278   9.1487   25.571   9.3618   25.571   9.3618   0.0000   0.0000   46.278   9.1487  ?   ?  0.000000 9.148692 
1 1 1    8  -19   28 o  150.661   8.9139  262.928   30.649  262.928   30.649   0.0000   0.0000  150.661   8.9139  ?   ?  0.000000 8.913887 
1 1 1    8  -19   29 o  243.323   7.5471  683.056   42.047  655.528   59.236  711.011   59.693  237.526   10.908  247.501   10.545 -9.975098 15.17162 
1 1 1    8  -19   30 o  107.787   5.9854  134.076   14.732  138.324   20.887  129.871   20.781  109.132   8.4138  105.684   8.6530 3.448242 12.06922 
1 1 1    8  -19   31 o  284.150   8.2819  933.598   53.891  786.165   75.624  1085.72   76.816  259.160   12.768  305.450   10.988 -46.29037 16.84527 
1 1 1    8  -19   32 o   17.472   8.3675 -13.3734   9.5596   0.0000   0.0000 -13.3734   9.5596  ?   ?    17.472   8.3675 0.000000 8.367465 
1 1 1    8  -19   34 o  277.495   8.2044  893.244   52.134  834.399   73.276  953.567   74.190  266.373   12.031  285.173   11.371 -18.80075 16.55432 
1 1 1    8  -19   35 o  190.793   10.085  426.684   43.954   0.0000   0.0000  426.684   43.954  ?   ?   190.793   10.085 0.000000 10.08521 
1 1 1    8  -19   36 o  177.704   6.9140  366.623   28.112  381.484   39.633  351.574   39.882  180.212   9.6283  172.766   10.114 7.445236 13.96407 
1 1 1    8  -19   37 o  135.961   6.6394  215.118   20.631  245.623   29.129  184.410   29.225  144.486   8.8365  124.515   10.331 19.97099 13.59495 
1 1 1    8  -19   38 o  116.821   6.3611  159.158   16.971  154.970   23.819  163.477   24.187  114.220   9.1737  117.381   9.0585 -3.161102 12.89238 
1 1 1    8  -19   39 o  101.259   9.5638  123.095   21.938  123.095   21.938   0.0000   0.0000  101.259   9.5638  ?   ?  0.000000 9.563827 
1 1 1    8  -19   40 o  110.650   6.7630  144.109   17.073  129.485   23.259  161.196   25.141  103.305   9.9439  115.574   9.5749 -12.26809 13.80437 
1 1 1    8  -19   41 o   77.972   8.5789   73.509   15.081   63.159   24.124   80.149   19.323   68.244   15.741   80.313   10.766 -12.06911 19.07067 
1 1 1    8  -19   42 o   58.781   13.027   45.708   17.092   0.0000   0.0000   45.708   17.092  ?   ?    58.781   13.027 0.000000 13.02684 
1 1 1    8  -19   43 o   57.427   13.141   44.508   16.925   0.0000   0.0000   44.508   16.925  ?   ?    57.427   13.141 0.000000 13.14112 
1 1 1    8  -19   44 o   35.636   10.752   16.509   9.5151   9.8688   12.620   25.256   14.484   31.213   12.191   42.897   13.328 -11.68372 18.06294 
1 1 1    8  -19   45 o   29.726   10.528   10.537   8.9739   11.359   11.933   9.4681   13.614   31.694   11.988   31.299   12.523 0.3947735 17.33573 
1 1 1    8  -19   46 o   68.869   7.8887   58.988   12.230   62.767   16.366   54.207   18.405   68.937   10.703   61.711   13.395 7.226326 17.14562 
1 1 1    8  -19   47 o   53.406   9.1670   37.133   10.819   50.766   14.393   19.422   16.405   61.472   10.596   37.247   14.063 24.22461 17.60788 
1 1 1    8  -19   48 o   23.579   10.336   0.9226   10.688   0.9226   10.688   0.0000   0.0000   23.579   10.336  ?   ?  0.000000 10.33565 
1 1 1    8  -18    0 o  426.630   15.318  2095.67  149.569  2095.67  149.569   0.0000   0.0000  426.630   15.318  ?   ?  0.000000 15.31776 
1 1 1    8  -18    1 o  941.828   30.941 10304.01  667.147 10304.01  667.147   0.0000   0.0000  941.828   30.941  ?   ?  0.000000 30.94145 
1 1 1    8  -18    2 o  232.542   7.4135  620.881   39.470  599.604   54.511  644.332   57.227  228.325   10.442  236.695   10.573 -8.370193 14.86023 
1 1 1    8  -18    3 o  353.918   9.4701  1438.30   76.765  1409.16  107.246  1468.91  109.929  349.997   13.391  357.346   13.443 -7.348969 18.97470 
1 1 1    8  -18    4 o  157.162   6.3852  283.720   22.957  304.028   31.711  261.353   33.278  162.570   8.5387  150.607   9.6901 11.96243 12.91540 
1 1 1    8  -18    5 o  458.437   11.428  2412.62  120.104  2342.35  168.705  2484.83  171.023  451.061   16.342  464.626   16.081 -13.56500 22.92729 
1 1 1    8  -18    6 o  535.206   18.541  3300.40  227.138   0.0000   0.0000  3300.40  227.138  ?   ?   535.206   18.541 0.000000 18.54068 
1 1 1    8  -18    7 o  244.331   10.765  686.534   60.148   0.0000   0.0000  686.534   60.148  ?   ?   244.331   10.765 0.000000 10.76495 
1 1 1    8  -18    8 o  530.477   18.365  3242.56  222.994   0.0000   0.0000  3242.56  222.994  ?   ?   530.477   18.365 0.000000 18.36463 
1 1 1    8  -18    9 o   50.299   6.4464   29.489   7.2625   22.984   9.9808   36.809   10.588   43.877   10.128   56.009   8.5135 -12.13239 13.23078 
1 1 1    8  -18   10 o  266.625   11.183  817.607   68.200   0.0000   0.0000  817.607   68.200  ?   ?   266.625   11.183 0.000000 11.18279 
1 1 1    8  -18   11 o  175.940   6.4747  355.499   26.070  344.676   36.534  366.727   37.212  173.059   9.2423  178.534   9.1223 -5.474106 12.98606 
1 1 1    8  -18   12 o  242.838   7.4474  677.133   41.410  709.152   58.267  644.456   58.863  248.326   10.257  236.656   10.879 11.66930 14.95216 
1 1 1    8  -18   13 o  344.288   9.2064  1361.54   72.597  1350.21  102.361  1373.00  102.977  342.486   13.061  345.371   13.030 -2.885284 18.44928 
1 1 1    8  -18   14 o  321.451   8.7967  1186.95   64.762  1279.24   91.407  1093.94   91.770  333.423   11.978  308.182   13.019 25.24072 17.69087 
1 1 1    8  -18   15 o  329.774   12.651  1252.40   95.462  1252.40   95.462   0.0000   0.0000  329.774   12.651  ?   ?  0.000000 12.65097 
1 1 1    8  -18   16 o  372.268   13.792  1597.47  117.495  1597.47  117.495   0.0000   0.0000  372.268   13.792  ?   ?  0.000000 13.79165 
1 1 1    8  -18   17 o  492.907   12.121  2795.21  136.960  2901.61  193.550  2688.50  193.830  501.053   16.875  482.112   17.567 18.94077 24.35885 
1 1 1    8  -18   18 f   76.614   5.7238   67.718   9.9803   70.759   14.066   64.634   14.163   78.097   7.9680   74.545   8.4362 3.551956 11.60420 
1 1 1    8  -18   19 o  383.019   9.9492  1687.96   87.285  1639.89  123.314  1736.24  123.566  376.756   14.304  387.760   13.923 -11.00433 19.96119 
1 1 1    8  -18   20 o  293.161   8.3025  988.288   55.741  1065.59   78.759  910.712   78.901  304.005   11.321  280.861   12.284 23.14371 16.70507 
1 1 1    8  -18   21 o  290.503   11.728  974.120   77.940   0.0000   0.0000  974.120   77.940  ?   ?   290.503   11.728 0.000000 11.72753 
1 1 1    8  -18   22 o  270.259   11.259  843.299   69.603   0.0000   0.0000  843.299   69.603  ?   ?   270.259   11.259 0.000000 11.25907 
1 1 1    8  -18   23 o  117.024   5.8663  157.626   15.687  181.745   22.169  133.438   22.201  125.502   7.7433  107.299   9.1118 18.20261 11.95757 
1 1 1    8  -18   24 o  282.358   8.1332  917.814   52.591  921.798   74.300  913.815   74.449  282.362   11.503  281.118   11.577 1.243011 16.31989 
1 1 1    8  -18   25 o  219.206   7.1238  553.008   35.751  591.132   50.564  514.897   50.555  226.249   9.7720  211.006   10.484 15.24348 14.33212 
1 1 1    8  -18   26 o  155.613   6.2642  278.741   22.301  299.840   31.479  257.481   31.598  161.119   8.5533  149.163   9.2867 11.95543 12.62540 
1 1 1    8  -18   27 o   75.890   5.9914   66.600   10.339   60.975   14.526   72.375   14.719   72.176   8.9726   78.836   8.2669 -6.660637 12.20035 
1 1 1    8  -18   28 o  178.870   9.3638  370.381   38.263  370.381   38.263   0.0000   0.0000  178.870   9.3638  ?   ?  0.000000 9.363838 
1 1 1    8  -18   29 f  219.708   10.153  559.631   50.998  559.631   50.998   0.0000   0.0000  219.708   10.153  ?   ?  0.000000 10.15272 
1 1 1    8  -18   30 o   90.205   6.0070   94.011   12.351  119.782   17.444   68.100   17.491  101.667   7.5381   76.012   10.302 25.65410 12.76574 
1 1 1    8  -18   31 o  110.013   8.5301  140.620   21.345   0.0000   0.0000  140.620   21.345  ?   ?   110.013   8.5301 0.000000 8.530066 
1 1 1    8  -18   32 o   76.786   8.7109   69.039   15.063   69.039   15.063   0.0000   0.0000   76.786   8.7109  ?   ?  0.000000 8.710890 
1 1 1    8  -18   33 o  153.613   9.4779  274.735   33.214   0.0000   0.0000  274.735   33.214  ?   ?   153.613   9.4779 0.000000 9.477943 
1 1 1    8  -18   34 o  101.592   9.5238  120.898   21.922   0.0000   0.0000  120.898   21.922  ?   ?   101.592   9.5238 0.000000 9.523812 
1 1 1    8  -18   35 o  148.753   6.5559  256.035   22.301  229.974   30.977  284.077   32.132  140.170   9.6999  156.064   9.0198 -15.89388 13.24555 
1 1 1    8  -18   36 o   41.434   9.5322   20.831   8.8657   26.191   12.032   14.463   13.114   46.280   11.413   36.631   12.746 9.648380 17.10954 
1 1 1    8  -18   37 o   36.325   10.370   15.940   9.0622   11.248   13.274   20.037   12.402   34.244   12.706   40.757   12.271 -6.513031 17.66438 
1 1 1    8  -18   38 f  157.720   6.7671  289.826   24.411  286.382   33.397  293.777   35.769  155.613   9.4058  157.320   9.9692 -1.706848 13.70598 
1 1 1    8  -18   39 o   82.433   6.9603   79.876   13.030   65.970   18.239   94.374   18.623   73.396   11.194   88.837   9.2809 -15.44191 14.54077 
1 1 1    8  -18   40 o   37.196   11.507   16.960   10.810   16.960   10.810   0.0000   0.0000   37.196   11.507  ?   ?  0.000000 11.50728 
1 1 1    8  -18   41 o   60.576   10.367   45.563   13.879   55.741   23.192   39.884   17.324   64.298   15.839   55.178   13.747 9.120251 20.97276 
1 1 1    8  -18   42 o   61.208   7.9508   45.337   10.893   40.368   14.083   52.736   17.186   56.251   11.314   64.042   12.150 -7.791145 16.60201 
1 1 1    8  -18   43 o   49.122   13.612   32.652   15.858   0.0000   0.0000   32.652   15.858  ?   ?    49.122   13.612 0.000000 13.61207 
1 1 1    8  -18   44 o  112.516   10.394  159.892   26.506   0.0000   0.0000  159.892   26.506  ?   ?   112.516   10.394 0.000000 10.39355 
1 1 1    8  -18   45 o   63.620   8.1521   50.032   11.617   44.773   15.636   56.511   17.355   57.658   12.210   65.064   12.080 -7.406086 17.17599 
1 1 1    8  -18   46 o   40.615   9.8375   21.644   9.0614   20.625   12.692   22.704   12.941   38.837   12.528   40.526   12.600 -1.688820 17.76825 
1 1 1    8  -18   47 o   69.195   7.9912   59.984   12.443   67.946   16.782   50.262   18.545   71.581   10.543   58.315   14.041 13.26564 17.55838 
1 1 1    8  -18   48 o   30.120   10.582   11.664   9.0510   15.931   11.921   5.8554   13.908   34.172   12.132   28.533   12.141 5.638926 17.16337 
1 1 1    8  -17    0 o  467.853   16.488  2519.44  176.561  2519.44  176.561   0.0000   0.0000  467.853   16.488  ?   ?  0.000000 16.48789 
1 1 1    8  -17    1 o  511.702   17.738  3014.60  207.759  3014.60  207.759   0.0000   0.0000  511.702   17.738  ?   ?  0.000000 17.73783 
1 1 1    8  -17    2 o  170.078   9.0596  332.773   35.196  332.773   35.196   0.0000   0.0000  170.078   9.0596  ?   ?  0.000000 9.059638 
1 1 1    8  -17    3 o  515.406   12.629  3049.61  149.215  3038.28  209.559  3061.27  212.516  513.745   17.820  515.665   18.005 -1.919495 25.33265 
1 1 1    8  -17    4 o  374.975   9.8840  1614.30   84.890  1659.29  118.847  1567.43  121.295  379.889   13.669  369.149   14.361 10.73999 19.82598 
1 1 1    8  -17    5 o  452.010   11.290  2344.75  116.989  2244.72  164.306  2447.60  166.613  441.679   16.255  461.281   15.779 -19.60272 22.65408 
1 1 1    8  -17    6 o  318.558   8.7847  1164.92   64.091  1177.51   89.792  1151.85   91.510  320.050   12.261  316.509   12.637 3.541260 17.60783 
1 1 1    8  -17    7 o  768.037   25.397  6811.14  446.538  6811.14  446.538   0.0000   0.0000  768.037   25.397  ?   ?  0.000000 25.39657 
1 1 1    8  -17    8 o  1201.01   39.194 16803.67  1077.66   0.0000   0.0000 16803.67  1077.66  ?   ?   1201.01   39.194 0.000000 39.19394 
1 1 1    8  -17    9 o  861.448   28.384  8585.65  559.774   0.0000   0.0000  8585.65  559.774  ?   ?   861.448   28.384 0.000000 28.38427 
1 1 1    8  -17   10 o  675.202   15.921  5239.80  246.430  5410.29  347.931  5068.17  349.082  684.872   22.190  662.683   23.014 22.18903 31.96903 
1 1 1    8  -17   11 o  593.658   14.172  4048.77  192.866  4024.78  272.232  4072.96  273.278  590.880   20.127  594.417   20.083 -3.537231 28.43298 
1 1 1    8  -17   12 o  619.027   14.758  4403.82  209.427  4841.66  295.780  3963.64  296.572  648.068   19.933  585.908   22.120 62.15955 29.77582 
1 1 1    8  -17   13 o  385.368   9.9880  1705.60   88.163  1783.29  124.346  1627.07  125.019  393.706   13.798  375.966   14.533 17.73972 20.03993 
1 1 1    8  -17   14 o  433.810   10.934  2162.17  108.647  2258.62  153.395  2065.07  153.907  442.917   15.130  423.393   15.885 19.52359 21.93712 
1 1 1    8  -17   15 o  402.301   10.310  1859.52   95.006  1886.72  134.101  1832.11  134.617  404.772   14.475  398.828   14.749 5.943634 20.66551 
1 1 1    8  -17   16 f  547.940   13.222  3452.43  166.082  3263.66  234.629  3642.00  235.123  531.451   19.290  561.673   18.285 -30.22229 26.57922 
1 1 1    8  -17   17 o  331.599   12.689  1266.43   96.283  1266.43   96.283   0.0000   0.0000  331.599   12.689  ?   ?  0.000000 12.68938 
1 1 1    8  -17   18 f  182.602   9.2781  383.954   38.711  383.954   38.711   0.0000   0.0000  182.602   9.2781  ?   ?  0.000000 9.278069 
1 1 1    8  -17   19 o  270.806   7.9085  842.720   49.044  888.963   69.268  796.234   69.449  277.833   10.897  262.841   11.554 14.99234 15.88190 
1 1 1    8  -17   20 o  334.192   9.0347  1284.27   69.153  1322.68   97.691  1245.70   97.904  338.646   12.606  328.560   13.024 10.08618 18.12542 
1 1 1    8  -17   21 o  191.044   6.6847  419.504   29.231  424.743   41.242  414.216   41.436  191.978   9.3997  189.560   9.5662 2.418076 13.41146 
1 1 1    8  -17   22 o  369.509   13.802  1578.72  116.704   0.0000   0.0000  1578.72  116.704  ?   ?   369.509   13.802 0.000000 13.80150 
1 1 1    8  -17   23 o  207.993   9.8697  499.075   46.926   0.0000   0.0000  499.075   46.926  ?   ?   207.993   9.8697 0.000000 9.869722 
1 1 1    8  -17   24 o  461.326   11.521  2455.06  121.837  2408.48  172.108  2501.84  172.499  455.112   16.524  463.970   16.243 -8.858551 23.17042 
1 1 1    8  -17   25 o   60.674   6.0256   42.692   8.2704   44.412   11.389   40.772   12.029   61.589   8.2758   58.810   9.2258 2.778042 12.39372 
1 1 1    8  -17   26 f   61.251   6.1628   43.533   8.5360   32.561   11.958   54.931   12.188   52.230   10.354   68.653   7.8873 -16.42376 13.01557 
1 1 1    8  -17   27 o  153.221   6.2787  270.264   22.007  267.862   31.025  272.697   31.221  152.199   8.9314  153.575   8.9063 -1.375870 12.61316 
1 1 1    8  -17   28 f  136.535   8.6858  215.755   27.046  215.755   27.046   0.0000   0.0000  136.535   8.6858  ?   ?  0.000000 8.685782 
1 1 1    8  -17   29 f  253.860   7.6915  743.046   44.710  729.549   63.043  756.703   63.417  250.775   10.993  255.446   10.854 -4.670898 15.44846 
1 1 1    8  -17   30 o  187.229   9.5280  406.204   40.761  406.204   40.761   0.0000   0.0000  187.229   9.5280  ?   ?  0.000000 9.527981 
1 1 1    8  -17   31 o  198.281   9.7651  456.028   44.251  456.028   44.251   0.0000   0.0000  198.281   9.7651  ?   ?  0.000000 9.765123 
1 1 1    8  -17   32 o   63.947   6.3597   47.539   9.1995   54.836   12.860   39.891   13.166   68.405   8.3752   57.815   10.312 10.59021 13.28446 
1 1 1    8  -17   33 o  258.959   7.8633  775.203   46.626  641.153   65.229  915.261   66.674  234.072   12.198  280.536   10.385 -46.46306 16.02023 
1 1 1    8  -17   34 o  100.329   9.5137  117.831   21.620   0.0000   0.0000  117.831   21.620  ?   ?   100.329   9.5137 0.000000 9.513662 
1 1 1    8  -17   35 o   94.451   9.6257  104.758   20.551   0.0000   0.0000  104.758   20.551  ?   ?    94.451   9.6257 0.000000 9.625668 
1 1 1    8  -17   36 o  173.251   6.7656  347.515   26.819  316.261   37.277  381.051   38.614  164.308   9.9431  180.623   9.3575 -16.31499 13.65389 
1 1 1    8  -17   37 o   82.644   7.4019   79.874   13.875   64.836   18.860   97.616   20.485   73.277   11.614   90.740   10.014 -17.46304 15.33546 
1 1 1    8  -17   38 o   87.315   6.9791   89.130   13.854   84.236   18.302   95.695   21.199   84.114   9.6670   89.418   10.544 -5.303741 14.30500 
1 1 1    8  -17   39 o   87.424   7.1805   89.754   14.264   86.236   19.253   94.034   21.237   84.697   10.116   88.248   10.717 -3.551094 14.73706 
1 1 1    8  -17   40 o  100.715   7.7933  119.891   17.854  128.406   27.793  113.909   23.296  102.162   12.102   96.898   10.663 5.264366 16.12944 
1 1 1    8  -17   41 o   91.155   13.107  104.948   26.603  104.948   26.603   0.0000   0.0000   91.155   13.107  ?   ?  0.000000 13.10702 
1 1 1    8  -17   42 o   87.024   7.5178   90.303   14.851   67.014   21.291  112.370   20.725   71.887   13.413   96.065   9.5367 -24.17795 16.45759 
1 1 1    8  -17   43 o   75.181   7.5432   67.967   12.825   60.064   17.276   77.671   19.142   68.659   11.374   78.524   10.930 -9.865036 15.77427 
1 1 1    8  -17   44 o   49.558   13.475   33.505   15.709   0.0000   0.0000   33.505   15.709  ?   ?    49.558   13.475 0.000000 13.47532 
1 1 1    8  -17   45 f   36.368   13.185   16.478   14.161   0.0000   0.0000   16.478   14.161  ?   ?    36.368   13.185 0.000000 13.18453 
1 1 1    8  -17   46 o   29.216   10.542   9.9239   9.0398   9.5149   12.029   10.455   13.701   30.469   11.902   31.958   12.636 -1.488789 17.35821 
1 1 1    8  -17   47 o   53.957   8.0709   36.580   9.6770   39.667   12.997   32.740   14.496   54.471   10.790   47.913   12.909 6.557789 16.82471 
1 1 1    8  -17   48 o   38.105   10.544   19.854   9.5223   29.183   12.585   7.3610   14.564   45.361   11.941   29.817   12.543 15.54491 17.31800 
1 1 1    8  -17   49 o   25.814   10.335   6.2892   9.2792   0.4572   13.255   11.894   12.994   25.504   11.330   31.535   12.355 -6.030737 16.76303 
1 1 1    8  -16    0 o  522.949   12.767  3139.27  153.054  2973.42  214.618  3310.90  218.332  508.209   18.452  536.392   17.780 -28.18286 25.62452 
1 1 1    8  -16    1 o  646.853   15.234  4805.67  225.896  4396.08  317.598  5225.04  321.367  617.541   22.472  673.579   20.837 -56.03802 30.64576 
1 1 1    8  -16    2 o  482.599   16.887  2679.23  186.539  2679.23  186.539   0.0000   0.0000  482.599   16.887  ?   ?  0.000000 16.88702 
1 1 1    8  -16    3 o  555.964   19.010  3557.59  241.928  3557.59  241.928   0.0000   0.0000  555.964   19.010  ?   ?  0.000000 19.00984 
1 1 1    8  -16    4 o  848.193   19.596  8272.06  381.029  8045.80  537.461  8500.68  540.263  834.670   28.129  858.107   27.500 -23.43707 39.33786 
1 1 1    8  -16    5 o  642.467   15.295  4740.18  225.270  4941.32  317.414  4536.05  319.758  655.052   21.165  627.427   22.266 27.62457 30.72059 
1 1 1    8  -16    6 o  509.578   17.617  2987.47  205.489  2987.47  205.489   0.0000   0.0000  509.578   17.617  ?   ?  0.000000 17.61700 
1 1 1    8  -16    7 o  504.011   12.376  2915.40  142.996  3039.12  201.381  2789.58  203.083  514.015   17.114  492.340   18.024 21.67563 24.85433 
1 1 1    8  -16    8 o  349.620   13.300  1405.19  106.399   0.0000   0.0000  1405.19  106.399  ?   ?   349.620   13.300 0.000000 13.29950 
1 1 1    8  -16    9 o  679.146   22.752  5316.49  353.730   0.0000   0.0000  5316.49  353.730  ?   ?   679.146   22.752 0.000000 22.75223 
1 1 1    8  -16   10 o  235.128   10.479  635.576   56.343   0.0000   0.0000  635.576   56.343  ?   ?   235.128   10.479 0.000000 10.47920 
1 1 1    8  -16   11 o  399.401   10.252  1831.49   93.786  1859.86  132.122  1802.69  133.152  402.167   14.354  395.898   14.697 6.268646 20.54318 
1 1 1    8  -16   12 o  655.153   15.468  4931.77  232.322  4976.72  328.060  4886.55  329.047  656.994   21.812  650.961   22.082 6.032959 31.03812 
1 1 1    8  -16   13 o  295.995   8.3050  1005.78   56.298  940.544   79.174  1072.50   80.068  285.973   12.104  305.458   11.455 -19.48563 16.66497 
1 1 1    8  -16   14 o  631.735   14.977  4586.50  216.893  4643.50  306.371  4529.22  307.095  634.485   21.093  626.560   21.412 7.924561 30.05593 
1 1 1    8  -16   15 o  290.586   8.2197  969.496   54.701  954.282   77.037  984.967   77.685  288.047   11.691  292.656   11.602 -4.609222 16.47066 
1 1 1    8  -16   16 o  300.789   8.4023  1038.92   57.880  1013.20   81.635  1064.91   82.078  296.756   12.025  304.269   11.789 -7.512817 16.83996 
1 1 1    8  -16   17 o  835.902   19.366  8059.73  371.095  7381.42  524.541  8739.42  525.075  796.437   28.777  867.698   26.428 -71.26080 39.07085 
1 1 1    8  -16   18 o  303.667   11.974  1061.57   83.193  1061.57   83.193   0.0000   0.0000  303.667   11.974  ?   ?  0.000000 11.97404 
1 1 1    8  -16   19 o  550.032   18.895  3499.76  237.901  3499.76  237.901   0.0000   0.0000  550.032   18.895  ?   ?  0.000000 18.89535 
1 1 1    8  -16   20 o  379.625   9.8876  1657.21   85.976  1755.82  121.480  1558.26  121.697  390.211   13.601  367.426   14.476 22.78549 19.86340 
1 1 1    8  -16   21 o  354.436   9.4040  1444.76   76.342  1412.48  107.776  1477.27  108.154  349.837   13.464  357.828   13.207 -7.990540 18.86024 
1 1 1    8  -16   22 o  362.981   9.5780  1515.99   79.630  1534.53  112.465  1497.36  112.763  364.516   13.482  360.027   13.688 4.489075 19.21224 
1 1 1    8  -16   23 o  436.610   15.692  2208.60  156.809   0.0000   0.0000  2208.60  156.809  ?   ?   436.610   15.692 0.000000 15.69222 
1 1 1    8  -16   24 o  217.705   10.049  546.803   50.017   0.0000   0.0000  546.803   50.017  ?   ?   217.705   10.049 0.000000 10.04897 
1 1 1    8  -16   25 o   68.355   5.8960   54.044   9.1488   51.124   13.106   56.818   12.777   66.074   8.8769   69.826   8.1341 -3.752350 12.04008 
1 1 1    8  -16   26 o  351.699   9.4050  1425.58   75.760  1535.78  107.064  1315.07  107.217  364.197   12.844  336.677   13.922 27.52011 18.94123 
1 1 1    8  -16   27 o  244.556   7.5258  688.551   42.142  690.179   59.445  686.906   59.750  244.312   10.639  243.714   10.721 0.5974731 15.10400 
1 1 1    8  -16   28 o  211.337   7.0251  514.261   33.988  528.229   47.934  500.138   48.198  213.737   9.8091  207.901   10.144 5.836075 14.11062 
1 1 1    8  -16   29 o  156.609   6.3298  282.465   22.678  277.192   31.904  287.851   32.242  154.756   9.0322  157.726   8.9538 -2.970215 12.71815 
1 1 1    8  -16   30 o  185.485   9.4418  398.404   40.016  398.404   40.016   0.0000   0.0000  185.485   9.4418  ?   ?  0.000000 9.441764 
1 1 1    8  -16   31 o  106.818   8.3486  132.438   20.281  132.438   20.281   0.0000   0.0000  106.818   8.3486  ?   ?  0.000000 8.348639 
1 1 1    8  -16   32 o  280.281   8.1862  907.404   52.543  956.791   74.138  857.567   74.476  286.828   11.297  271.270   12.006 15.55811 16.48538 
1 1 1    8  -16   33 o   91.159   8.6920   96.917   17.945   0.0000   0.0000   96.917   17.945  ?   ?    91.159   8.6920 0.000000 8.692006 
1 1 1    8  -16   34 o   34.194   9.2347   14.002   7.4076   6.1690   9.1422   28.975   12.640   27.487   10.470   48.908   11.473 -21.42088 15.53211 
1 1 1    8  -16   35 o  224.306   10.630  587.324   54.507   0.0000   0.0000  587.324   54.507  ?   ?   224.306   10.630 0.000000 10.63031 
1 1 1    8  -16   36 o  109.936   9.4764  141.640   23.650   0.0000   0.0000  141.640   23.650  ?   ?   109.936   9.4764 0.000000 9.476419 
1 1 1    8  -16   37 o  134.914   6.6241  210.989   20.424  177.653   27.608  251.292   30.356  122.905   9.8819  146.573   9.0789 -23.66792 13.41929 
1 1 1    8  -16   38 o   37.834   10.913   17.297   9.9856   21.338   13.207   11.904   15.258   42.027   12.665   35.963   13.566 6.064533 18.55866 
1 1 1    8  -16   39 o   40.166   12.838   19.265   13.348   45.007   23.194   6.5166   16.323   59.187   16.485   33.369   13.583 25.81831 21.36013 
1 1 1    8  -16   40 o  105.800   7.4798  131.653   18.025  138.077   28.836  127.533   23.092  106.285   12.047  103.155   9.8859 3.130463 15.58393 
1 1 1    8  -16   41 o   57.251   10.825   40.708   13.687   54.327   22.823   33.059   17.103   64.151   15.658   50.565   14.183 13.58592 21.12683 
1 1 1    8  -16   42 o   68.181   14.223   60.823   21.510   60.823   21.510   0.0000   0.0000   68.181   14.223  ?   ?  0.000000 14.22299 
1 1 1    8  -16   43 o  144.811   6.8221  248.110   22.584  254.946   31.084  240.467   32.867  144.783   9.4165  139.786   10.329 4.996338 13.97742 
1 1 1    8  -16   44 o  130.488   6.6912  202.314   19.949  224.556   27.785  178.649   28.660  135.602   8.9888  119.499   10.571 16.10286 13.87596 
1 1 1    8  -16   45 o   40.972   13.510   22.468   14.719   0.0000   0.0000   22.468   14.719  ?   ?    40.972   13.510 0.000000 13.51038 
1 1 1    8  -16   46 o   24.512   10.884  -1.4737   12.219   0.0000   0.0000  -1.4737   12.219  ?   ?    24.512   10.884 0.000000 10.88382 
1 1 1    8  -16   47 o   49.706   8.8344   31.452   9.6978   27.805   12.324   37.381   15.715   45.058   11.796   51.374   13.255 -6.316368 17.74361 
1 1 1    8  -16   48 o   41.388   10.257   23.070   9.6824   20.809   12.913   25.975   14.634   38.402   12.654   42.160   13.438 -3.757317 18.45821 
1 1 1    8  -16   49 o   27.125   10.604   7.7486   9.5541   14.430   13.512   1.0682   13.511   33.447   12.731   26.033   11.508 7.414370 17.16161 
1 1 1    8  -15    0 o  889.488   20.557  9098.41  419.177  8955.87  591.030  9242.67  594.597  880.534   29.320  894.603   29.031 -14.06958 41.26150 
1 1 1    8  -15    1 o  643.656   15.440  4757.20  227.825  5058.72  320.551  4449.42  323.860  662.893   21.121  621.424   22.772 41.46991 31.05895 
1 1 1    8  -15    2 o  885.220   20.498  9009.67  415.969  9089.85  586.611  8928.57  589.940  887.348   28.876  879.339   29.306 8.009583 41.14210 
1 1 1    8  -15    3 o  497.359   17.308  2844.94  197.041  2844.94  197.041   0.0000   0.0000  497.359   17.308  ?   ?  0.000000 17.30813 
1 1 1    8  -15    4 o  477.028   16.708  2616.72  182.427  2616.72  182.427   0.0000   0.0000  477.028   16.708  ?   ?  0.000000 16.70772 
1 1 1    8  -15    5 o  781.123   25.782  7034.69  461.049  7034.69  461.049   0.0000   0.0000  781.123   25.782  ?   ?  0.000000 25.78246 
1 1 1    8  -15    6 f  809.741   18.900  7534.98  350.833  8042.49  495.090  7023.10  497.221  835.229   25.888  780.088   27.849 55.14056 38.02309 
1 1 1    8  -15    7 o  811.494   26.802  7595.97  497.912   0.0000   0.0000  7595.97  497.912  ?   ?   811.494   26.802 0.000000 26.80180 
1 1 1    8  -15    8 o  318.456   8.7604  1163.98   63.894  1180.28   89.666  1147.16   91.070  320.480   12.227  315.920   12.600 4.559509 17.55743 
1 1 1    8  -15    9 o  1148.17   26.196 15189.85  689.501 15196.07  974.330 15183.60  975.874  1144.81   37.175  1144.31   37.250 0.4967041 52.62668 
1 1 1    8  -15   10 o  195.387   9.6547  438.971   43.111   0.0000   0.0000  438.971   43.111  ?   ?   195.387   9.6547 0.000000 9.654730 
1 1 1    8  -15   11 o  232.583   10.387  621.829   55.244   0.0000   0.0000  621.829   55.244  ?   ?   232.583   10.387 0.000000 10.38733 
1 1 1    8  -15   12 o  176.960   9.2658  360.188   37.458   0.0000   0.0000  360.188   37.458  ?   ?   176.960   9.2658 0.000000 9.265818 
1 1 1    8  -15   13 o  880.789   20.365  8926.29  411.202  9490.41  581.077  8360.42  581.979  906.234   28.004  850.028   29.912 56.20612 40.97515 
1 1 1    8  -15   14 o  660.504   15.589  5012.71  236.048  5193.33  333.428  4831.24  334.217  671.192   21.698  647.195   22.561 23.99725 31.30208 
1 1 1    8  -15   15 o  541.649   13.100  3369.11  162.657  3534.27  229.715  3203.04  230.349  554.002   18.112  527.237   19.090 26.76569 26.31457 
1 1 1    8  -15   16 o  531.888   12.870  3249.22  156.922  3084.12  221.564  3415.39  222.279  517.288   18.715  544.530   17.831 -27.24133 25.84898 
1 1 1    8  -15   17 o  375.437   9.7785  1618.85   84.089  1605.60  118.697  1632.19  119.144  373.520   13.886  376.611   13.823 -3.091400 19.59375 
1 1 1    8  -15   18 o  304.110   8.4676  1062.09   58.975  1146.29   83.284  977.414   83.523  315.694   11.527  291.383   12.533 24.31079 17.02812 
1 1 1    8  -15   19 o  238.635   10.411  655.302   56.817  655.302   56.817   0.0000   0.0000  238.635   10.411  ?   ?  0.000000 10.41096 
1 1 1    8  -15   20 o  224.408   10.117  579.697   51.913  579.697   51.913   0.0000   0.0000  224.408   10.117  ?   ?  0.000000 10.11713 
1 1 1    8  -15   21 o  135.378   6.0446  210.688   18.712  203.926   26.363  217.552   26.563  132.971   8.6962  137.381   8.4757 -4.409256 12.14341 
1 1 1    8  -15   22 o  289.709   8.2263  964.756   54.579  942.584   76.972  987.177   77.402  285.935   11.768  292.660   11.560 -6.725769 16.49564 
1 1 1    8  -15   23 o   48.416   6.3903   27.372   6.9198   26.512   10.029   28.154   9.5602   47.171   9.6009   48.742   8.8831 -1.571507 13.08002 
1 1 1    8  -15   24 o  248.198   10.736  710.596   60.941   0.0000   0.0000  710.596   60.941  ?   ?   248.198   10.736 0.000000 10.73584 
1 1 1    8  -15   25 o  196.203   9.6495  444.133   43.269   0.0000   0.0000  444.133   43.269  ?   ?   196.203   9.6495 0.000000 9.649467 
1 1 1    8  -15   26 o  207.034   6.9121  493.016   32.760  494.351   46.165  491.663   46.496  206.959   9.7578  206.380   9.8561 0.5789948 13.86928 
1 1 1    8  -15   27 o  164.003   6.3895  309.461   23.976  326.527   33.797  292.170   34.020  168.194   8.7960  158.996   9.3751 9.198090 12.85537 
1 1 1    8  -15   28 o  170.232   6.4684  333.521   25.197  323.574   35.468  343.656   35.801  167.307   9.2840  172.465   9.0873 -5.158615 12.99120 
1 1 1    8  -15   29 o  213.028   7.0556  522.593   34.409  525.363   48.480  519.781   48.846  213.105   9.9510  211.942   10.082 1.163437 14.16595 
1 1 1    8  -15   30 o  173.146   6.5129  345.296   25.805  344.552   36.420  346.045   36.569  172.540   9.2414  172.911   9.2593 -0.3710480 13.08195 
1 1 1    8  -15   31 o  362.011   9.6583  1515.70   80.082  1556.57  113.006  1474.48  113.501  365.305   13.517  355.323   13.961 9.982300 19.43292 
1 1 1    8  -15   33 o  200.728   9.8176  467.661   45.040  467.661   45.040   0.0000   0.0000  200.728   9.8176  ?   ?  0.000000 9.817621 
1 1 1    8  -15   34 o  126.923   6.0995  185.893   17.695  176.653   24.649  195.720   25.419  123.273   8.7799  129.824   8.5891 -6.550766 12.28249 
1 1 1    8  -15   35 o  154.404   6.4932  275.307   22.932  235.269   31.432  320.876   33.533  142.042   9.7112  166.209   8.8323 -24.16734 13.12693 
1 1 1    8  -15   36 o  197.222   10.198  454.086   45.950   0.0000   0.0000  454.086   45.950  ?   ?   197.222   10.198 0.000000 10.19785 
1 1 1    8  -15   37 o  103.538   10.313  126.443   24.153   0.0000   0.0000  126.443   24.153  ?   ?   103.538   10.313 0.000000 10.31303 
1 1 1    8  -15   38 o  257.953   7.9756  774.393   47.106  703.214   65.623  850.063   67.661  243.628   11.785  268.452   11.018 -24.82408 16.13289 
1 1 1    8  -15   39 o  100.288   6.5401  117.156   14.954  108.344   20.417  127.356   21.965   95.595   9.4394  103.748   9.3349 -8.153091 13.27566 
1 1 1    8  -15   40 o   28.397   11.275   5.6544   10.954   13.121   17.476   0.8228   14.058   37.676   14.445   28.446   12.158 9.230793 18.88089 
1 1 1    8  -15   41 o  127.711   7.2924  191.742   21.261  181.986   31.970  199.478   28.469  122.141   11.555  129.054   9.6937 -6.912727 15.08285 
1 1 1    8  -15   42 o   67.498   9.0949   55.249   13.715   50.887   21.615   58.190   17.745   61.933   15.312   68.109   11.792 -6.176266 19.32643 
1 1 1    8  -15   43 o   21.329   9.6696  -4.7475   10.213  -4.7475   10.213   0.0000   0.0000   21.329   9.6696  ?   ?  0.000000 9.669569 
1 1 1    8  -15   44 o   92.119   7.0540  101.239   14.783  109.701   20.108   91.285   21.808   94.515   9.4051   84.769   11.520 9.745811 14.87176 
1 1 1    8  -15   45 o  136.384   6.7957  221.887   21.180  210.997   28.972  234.388   31.040  130.313   9.7694  137.193   9.9369 -6.880325 13.93493 
1 1 1    8  -15   46 o   86.790   10.990   96.997   21.377   0.0000   0.0000   96.997   21.377  ?   ?    86.790   10.990 0.000000 10.99036 
1 1 1    8  -15   47 o   26.002   11.271   1.4970   12.410   0.0000   0.0000   1.4970   12.410  ?   ?    26.002   11.271 0.000000 11.27080 
1 1 1    8  -15   48 o   43.639   9.8605   25.190   9.6312   34.482   12.748   12.834   14.701   50.268   11.334   33.302   13.113 16.96600 17.33200 
1 1 1    8  -15   49 o   54.752   13.376   44.028   16.644   44.028   16.644   0.0000   0.0000   54.752   13.376  ?   ?  0.000000 13.37628 
1 1 1    8  -14    0 o  244.598   7.6702  686.719   42.956  594.660   59.458  787.229   62.127  227.382   11.443  261.767   10.374 -34.38495 15.44548 
1 1 1    8  -14    1 o  1080.23   24.862 13431.14  615.688 13975.52  869.106 12882.71  872.330  1099.26   34.531  1054.92   36.125 44.34387 49.97412 
1 1 1    8  -14    2 o  1531.31   34.766 27093.85  1220.44 26944.63  1724.33 27243.64  1727.60  1520.10   49.548  1528.61   49.365 -8.515503 69.94231 
1 1 1    8  -14    3 o  252.667   7.7395  732.727   44.776  687.354   62.221  781.463   64.486  244.529   11.129  260.784   10.810 -16.25467 15.51482 
1 1 1    8  -14    4 o  613.469   20.712  4330.74  290.866  4330.74  290.866   0.0000   0.0000  613.469   20.712  ?   ?  0.000000 20.71214 
1 1 1    8  -14    5 o   95.930   8.1089  106.280   17.666  106.280   17.666   0.0000   0.0000   95.930   8.1089  ?   ?  0.000000 8.108871 
1 1 1    8  -14    7 o  1689.18   38.337 33026.09  1484.55 33134.33  2098.46 32917.63  2100.49  1682.83   54.467  1677.16   54.705 5.666626 77.19666 
1 1 1    8  -14    8 o  968.268   22.337 10782.65  495.808 11633.88  700.389  9927.58  701.970  1003.85   30.470  926.641   33.098 77.21265 44.98802 
1 1 1    8  -14    9 o  617.109   14.640  4371.56  207.115  4222.56  292.162  4522.10  293.655  605.657   21.075  626.871   20.462 -21.21423 29.37384 
1 1 1    8  -14   10 o  1473.58   33.525 25088.82  1132.50 25950.66  1600.89 24225.46  1602.30  1492.34   46.852  1440.96   48.575 51.38855 67.48843 
1 1 1    8  -14   11 o  379.841   9.8760  1656.07   85.924  1723.88  120.991  1587.07  122.044  387.304   13.648  371.545   14.356 15.75934 19.80820 
1 1 1    8  -14   12 o  706.529   23.536  5752.46  380.683   0.0000   0.0000  5752.46  380.683  ?   ?   706.529   23.536 0.000000 23.53642 
1 1 1    8  -14   13 o  369.968   13.752  1573.47  116.432   0.0000   0.0000  1573.47  116.432  ?   ?   369.968   13.752 0.000000 13.75197 
1 1 1    8  -14   14 o  675.549   15.885  5242.41  246.003  5246.99  347.428  5237.79  348.376  674.737   22.493  674.131   22.575 0.6057739 31.86729 
1 1 1    8  -14   15 o  618.685   14.693  4396.31  208.391  4487.26  294.314  4304.85  295.107  624.107   20.599  611.201   21.093 12.90594 29.48316 
1 1 1    8  -14   16 o  795.026   18.443  7270.43  336.142  7076.48  474.991  7465.01  475.764  782.446   26.519  803.828   25.852 -21.38190 37.03502 
1 1 1    8  -14   17 o  252.382   7.5706  731.243   43.752  753.705   61.715  708.547   62.034  256.049   10.537  248.218   10.929 7.831238 15.18071 
1 1 1    8  -14   18 o  375.931   9.7872  1623.03   84.274  1633.43  118.952  1612.55  119.413  376.776   13.795  374.342   13.939 2.434265 19.61149 
1 1 1    8  -14   19 o  162.113   6.2809  301.871   23.298  277.657   32.664  326.948   33.240  155.265   9.2183  168.573   8.6303 -13.30800 12.62774 
1 1 1    8  -14   20 o  710.654   23.751  5855.48  386.400  5855.48  386.400   0.0000   0.0000  710.654   23.751  ?   ?  0.000000 23.75148 
1 1 1    8  -14   21 o  242.648   10.509  677.773   58.321  677.773   58.321   0.0000   0.0000  242.648   10.509  ?   ?  0.000000 10.50948 
1 1 1    8  -14   22 o  181.040   6.5271  376.583   27.045  357.525   38.016  396.110   38.481  176.156   9.4486  185.478   9.0778 -9.322495 13.10275 
1 1 1    8  -14   23 o  346.712   9.2640  1382.43   73.566  1374.13  103.844  1390.79  104.234  345.091   13.151  347.185   13.120 -2.094025 18.57605 
1 1 1    8  -14   24 f  359.057   9.4970  1483.44   78.103  1467.71  110.243  1499.29  110.667  356.444   13.516  360.283   13.423 -3.838898 19.04858 
1 1 1    8  -14   25 o  193.909   6.7367  432.293   29.901  457.147   42.152  407.119   42.422  199.151   9.2582  187.837   9.8866 11.31387 13.54470 
1 1 1    8  -14   26 o   67.687   8.6688   53.546   13.143   0.0000   0.0000   53.546   13.143  ?   ?    67.687   8.6688 0.000000 8.668783 
1 1 1    8  -14   27 o  117.376   8.4000  159.289   22.453   0.0000   0.0000  159.289   22.453  ?   ?   117.376   8.4000 0.000000 8.400046 
1 1 1    8  -14   28 o  200.702   6.8624  463.502   31.528  470.026   44.422  456.881   44.753  201.736   9.6333  198.855   9.8478 2.881226 13.77604 
1 1 1    8  -14   29 o   66.262   8.6172   51.414   12.780   51.414   12.780   0.0000   0.0000   66.262   8.6172  ?   ?  0.000000 8.617226 
1 1 1    8  -14   30 o  118.759   5.9956  162.505   16.270  169.798   22.866  155.026   23.156  121.121   8.2851  115.632   8.8014 5.488785 12.08751 
1 1 1    8  -14   31 o  147.662   8.9507  252.510   30.156   0.0000   0.0000  252.510   30.156  ?   ?   147.662   8.9507 0.000000 8.950651 
1 1 1    8  -14   32 o  275.063   8.0775  873.218   50.879  867.662   71.677  878.859   72.233  273.236   11.469  274.992   11.484 -1.755524 16.22964 
1 1 1    8  -14   33 o  222.328   10.226  573.716   51.981  573.716   51.981   0.0000   0.0000  222.328   10.226  ?   ?  0.000000 10.22629 
1 1 1    8  -14   34 o  135.007   8.6515  211.510   26.635  211.510   26.635   0.0000   0.0000  135.007   8.6515  ?   ?  0.000000 8.651484 
1 1 1    8  -14   35 o  203.930   7.0070  480.213   32.709  460.174   45.670  501.317   46.869  198.850   10.051  207.624   9.8753 -8.773361 14.09072 
1 1 1    8  -14   36 o  236.359   7.6008  646.255   41.131  620.403   57.153  674.027   59.238  230.487   10.847  240.288   10.781 -9.801010 15.29371 
1 1 1    8  -14   37 o   48.365   14.000   28.343   16.408   0.0000   0.0000   28.343   16.408  ?   ?    48.365   14.000 0.000000 14.00021 
1 1 1    8  -14   38 f  145.195   9.8886  247.552   32.718   0.0000   0.0000  247.552   32.718  ?   ?   145.195   9.8886 0.000000 9.888619 
1 1 1    8  -14   39 o   90.737   6.8785   96.040   14.201  108.941   18.768   78.761   21.721   96.222   8.5991   80.597   12.132 15.62563 14.87043 
1 1 1    8  -14   40 o   18.339   8.1578  -2.4041   6.8963   2.9466   8.1957 -15.3803   12.763   23.739   9.6386   20.685   9.8399 3.053965 13.77418 
1 1 1    8  -14   41 o   60.847   16.125   48.371   22.851   48.371   22.851   0.0000   0.0000   60.847   16.125  ?   ?  0.000000 16.12507 
1 1 1    8  -14   42 o   58.065   9.8147   41.345   12.599   42.392   19.821   40.634   16.321   56.837   14.997   56.379   12.907 0.4584923 19.78652 
1 1 1    8  -14   43 o   64.615   7.5173   49.957   10.927   54.087   14.211   43.983   17.092   66.427   9.6113   58.236   13.118 8.190334 16.26255 
1 1 1    8  -14   44 o   15.420   7.5383 -15.8731   8.8391 -15.8731   8.8391   0.0000   0.0000   15.420   7.5383  ?   ?  0.000000 7.538258 
1 1 1    8  -14   45 o  127.505   6.7530  193.486   19.668  186.643   26.793  201.483   28.965  122.965   9.5803  127.382   9.9990 -4.417229 13.84780 
1 1 1    8  -14   46 o   61.114   8.2134   46.034   11.216   48.779   15.060   42.616   16.807   61.258   11.134   55.781   13.326 5.477295 17.36526 
1 1 1    8  -14   47 o   65.323   7.9521   52.558   11.663   47.242   15.681   59.139   17.448   59.445   11.922   66.747   11.836 -7.301697 16.80005 
1 1 1    8  -14   48 o   76.359   11.855   78.642   20.079   0.0000   0.0000   78.642   20.079  ?   ?    76.359   11.855 0.000000 11.85498 
1 1 1    8  -14   49 o   68.853   8.2695   59.836   12.792   52.179   17.578   68.455   18.650   60.282   13.095   70.422   11.981 -10.14000 17.74904 
1 1 1    8  -14   50 o   70.196   8.3661   62.532   13.198   62.084   18.552   62.990   18.779   66.053   12.713   66.468   12.789 -0.4146118 18.03275 
1 1 1    8  -13    0 o  635.695   15.212  4638.78  221.687  4680.46  312.069  4596.31  314.977  637.735   21.376  631.921   21.775 5.813782 30.51388 
1 1 1    8  -13    1 o  944.108   21.592 10246.50  467.325  9360.59  659.436 11140.31  662.368  900.252   32.004  982.768   29.433 -82.51660 43.48055 
1 1 1    8  -13    2 o  889.653   20.575  9095.94  419.620  9077.74  591.965  9114.33  594.910  887.125   29.148  888.896   29.234 -1.771423 41.28224 
1 1 1    8  -13    3 o  779.447   25.764  6999.76  459.723  6999.76  459.723   0.0000   0.0000  779.447   25.764  ?   ?  0.000000 25.76365 
1 1 1    8  -13    4 o  655.915   15.568  4938.70  234.094  4982.05  329.788  4894.68  332.343  657.947   21.895  652.101   22.264 5.845642 31.22667 
1 1 1    8  -13    5 o  1411.41   45.775 23153.28  1479.11   0.0000   0.0000 23153.28  1479.11  ?   ?   1411.41   45.775 0.000000 45.77455 
1 1 1    8  -13    6 o  1110.25   36.047 14257.95  916.244 14257.95  916.244   0.0000   0.0000  1110.25   36.047  ?   ?  0.000000 36.04698 
1 1 1    8  -13    7 o  952.651   31.081 10476.48  677.869 10476.48  677.869   0.0000   0.0000  952.651   31.081  ?   ?  0.000000 31.08094 
1 1 1    8  -13    8 o  812.162   18.855  7577.65  351.051  7735.55  495.700  7418.77  497.227  819.270   26.428  802.193   27.077 17.07666 37.83633 
1 1 1    8  -13    9 o  830.569   19.232  7926.06  366.187  7996.09  517.121  7855.62  518.615  832.814   27.122  825.401   27.446 7.412354 38.58647 
1 1 1    8  -13   10 o  541.215   13.103  3361.25  162.572  3463.83  229.268  3257.51  230.560  548.819   18.248  532.137   18.930 16.68213 26.29346 
1 1 1    8  -13   11 o  425.492   10.782  2078.13  105.089  2195.81  148.049  1958.61  149.193  437.113   14.796  412.721   15.798 24.39227 21.64451 
1 1 1    8  -13   12 o  568.491   13.627  3709.23  177.593  3666.67  250.595  3752.16  251.716  564.513   19.393  571.079   19.255 -6.566101 27.32827 
1 1 1    8  -13   13 o  736.726   24.448  6255.46  412.339   0.0000   0.0000  6255.46  412.339  ?   ?   736.726   24.448 0.000000 24.44843 
1 1 1    8  -13   14 o  313.944   12.276  1132.77   88.177   0.0000   0.0000  1132.77   88.177  ?   ?   313.944   12.276 0.000000 12.27559 
1 1 1    8  -13   15 o  150.406   6.1112  259.805   21.027  236.393   29.528  283.889   29.950  143.277   9.0362  157.110   8.3455 -13.83310 12.30038 
1 1 1    8  -13   16 o  867.967   20.040  8666.66  398.745  8775.21  563.483  8557.78  564.340  871.383   28.245  860.407   28.651 10.97626 40.23300 
1 1 1    8  -13   17 o  856.333   19.769  8438.37  388.094  8204.35  548.454  8673.06  549.243  842.144   28.450  866.097   27.699 -23.95264 39.70642 
1 1 1    8  -13   18 o  461.356   11.440  2443.33  120.990  2431.35  170.824  2455.39  171.389  459.596   16.239  461.868   16.212 -2.271637 22.94631 
1 1 1    8  -13   19 o  155.861   6.2292  279.032   22.212  295.005   31.248  262.716   31.581  160.125   8.5435  151.035   9.1643 9.090378 12.52900 
1 1 1    8  -13   20 o  150.347   6.1307  259.676   21.086  274.501   29.677  244.562   29.965  154.440   8.4140  145.701   9.0154 8.739166 12.33182 
1 1 1    8  -13   21 o  410.659   14.822  1943.43  139.308  1943.43  139.308   0.0000   0.0000  410.659   14.822  ?   ?  0.000000 14.82208 
1 1 1    8  -13   22 o  188.003   9.3358  406.920   40.110  406.920   40.110   0.0000   0.0000  188.003   9.3358  ?   ?  0.000000 9.335808 
1 1 1    8  -13   23 o   99.918   5.8424  114.928   13.324  126.770   18.721  102.774   18.967  104.787   7.8506   94.175   8.8907 10.61156 11.86068 
1 1 1    8  -13   24 o  328.135   8.9314  1238.17   67.122  1343.91   94.780  1131.78   95.071  341.412   12.129  313.087   13.276 28.32587 17.98247 
1 1 1    8  -13   25 o  282.048   8.0978  914.755   52.304  893.290   73.743  936.486   74.198  278.249   11.586  284.940   11.382 -6.691467 16.24147 
1 1 1    8  -13   26 o  225.639   7.1916  585.431   37.152  614.666   52.404  555.888   52.679  230.885   9.9239  219.467   10.501 11.41798 14.44842 
1 1 1    8  -13   27 o  334.595   12.922  1295.31   98.932   0.0000   0.0000  1295.31   98.932  ?   ?   334.595   12.922 0.000000 12.92212 
1 1 1    8  -13   29 o   73.162   5.9313   61.886   9.8626   60.088   13.807   63.759   14.093   71.741   8.5640   73.945   8.4664 -2.203354 12.04253 
1 1 1    8  -13   30 o  197.047   9.7485  449.078   43.899   0.0000   0.0000  449.078   43.899  ?   ?   197.047   9.7485 0.000000 9.748504 
1 1 1    8  -13   31 o  276.259   11.448  885.329   72.342  885.329   72.342   0.0000   0.0000  276.259   11.448  ?   ?  0.000000 11.44761 
1 1 1    8  -13   32 o  345.698   9.3444  1381.30   73.986  1387.63  104.319  1374.88  104.947  345.064   13.212  343.411   13.356 1.653076 18.78692 
1 1 1    8  -13   33 o  202.151   6.9394  471.125   32.111  461.694   45.112  480.811   45.718  199.521   9.8937  203.636   9.8223 -4.115540 13.94137 
1 1 1    8  -13   34 o  287.639   11.799  963.841   77.638  963.841   77.638   0.0000   0.0000  287.639   11.799  ?   ?  0.000000 11.79909 
1 1 1    8  -13   35 o  203.740   9.8426  482.365   45.835  482.365   45.835   0.0000   0.0000  203.740   9.8426  ?   ?  0.000000 9.842624 
1 1 1    8  -13   36 o  193.834   6.8724  433.937   30.490  454.857   42.716  412.209   43.534  197.800   9.4475  188.075   10.135 9.724228 13.85512 
1 1 1    8  -13   37 o  130.019   6.6120  195.577   19.643  195.563   26.633  195.594   29.089  129.500   9.0276  129.291   9.8893 0.2089539 13.39015 
1 1 1    8  -13   38 o   84.913   7.0094   83.956   13.523   77.989   17.725   92.266   20.918   81.226   9.7112   88.216   10.553 -6.990395 14.34119 
1 1 1    8  -13   39 o   44.036   12.693   23.622   13.513   0.0000   0.0000   23.622   13.513  ?   ?    44.036   12.693 0.000000 12.69280 
1 1 1    8  -13   40 o  142.130   6.6653  235.063   21.657  179.415   29.321  301.867   32.126  122.724   10.523  160.255   8.7781 -37.53085 13.70399 
1 1 1    8  -13   41 f   22.166   8.9029   2.9098   6.9082  -2.2101   7.9932   18.022   13.733   20.008   8.8477   39.161   13.055 -19.15277 15.77039 
1 1 1    8  -13   42 o  102.742   7.2569  124.361   16.982  137.747   24.552  112.082   23.515  106.820   10.148   95.903   10.888 10.91631 14.88396 
1 1 1    8  -13   43 o   61.599   8.1293   45.684   11.200   36.344   15.065   57.225   16.746   53.196   12.556   67.758   11.170 -14.56173 16.80560 
1 1 1    8  -13   44 o   41.728   9.9815   21.969   9.4197   29.665   12.680   12.491   14.071   48.011   11.642   34.543   13.028 13.46779 17.47207 
1 1 1    8  -13   45 o   48.988   11.989   31.474   13.353   31.474   13.353   0.0000   0.0000   48.988   11.989  ?   ?  0.000000 11.98896 
1 1 1    8  -13   46 o   66.766   7.8046   54.347   11.720   34.592   15.670   79.430   17.657   50.304   13.363   79.537   9.8976 -29.23290 16.62965 
1 1 1    8  -13   47 o   30.788   10.466   11.584   8.8257  -7.4779   11.628   37.491   13.556   21.424   9.9331   53.231   11.449 -31.80665 15.15740 
1 1 1    8  -13   48 o   56.053   11.697   42.388   14.544   42.388   14.544   0.0000   0.0000   56.053   11.697  ?   ?  0.000000 11.69708 
1 1 1    8  -13   49 o   40.930   13.776   24.295   15.288   0.0000   0.0000   24.295   15.288  ?   ?    40.930   13.776 0.000000 13.77606 
1 1 1    8  -13   50 o   34.511   13.175   15.452   14.496   0.0000   0.0000   15.452   14.496  ?   ?    34.511   13.175 0.000000 13.17486 
1 1 1    8  -12    0 o  515.008   12.719  3043.13  150.158  2964.31  211.156  3123.77  213.576  507.713   18.171  521.232   17.901 -13.51926 25.50740 
1 1 1    8  -12    1 o  336.498   9.3023  1299.55   71.689  1308.27  100.268  1290.43  102.539  337.421   12.987  335.084   13.375 2.337189 18.64293 
1 1 1    8  -12    2 o  196.008   9.7377  441.707   43.618  441.707   43.618   0.0000   0.0000  196.008   9.7377  ?   ?  0.000000 9.737685 
1 1 1    8  -12    3 o  364.133   9.6910  1521.76   80.825  1392.34  113.115  1656.77  115.530  348.022   14.208  379.748   13.291 -31.72519 19.45564 
1 1 1    8  -12    4 o  830.503   19.240  7924.25  366.301  7707.55  516.771  8143.08  519.294  817.607   27.611  840.524   26.985 -22.91693 38.60776 
1 1 1    8  -12    5 o  117.441   8.7865  159.053   23.484   0.0000   0.0000  159.053   23.484  ?   ?   117.441   8.7865 0.000000 8.786481 
1 1 1    8  -12    6 o  770.191   17.931  6813.25  316.596  6669.53  446.687  6958.33  448.790  760.785   25.649  777.167   25.223 -16.38202 35.97323 
1 1 1    8  -12    7 o  1015.57   33.064 11916.58  768.745 11916.58  768.745   0.0000   0.0000  1015.57   33.064  ?   ?  0.000000 33.06384 
1 1 1    8  -12    8 o  544.685   18.648  3412.10  232.511  3412.10  232.511   0.0000   0.0000  544.685   18.648  ?   ?  0.000000 18.64832 
1 1 1    8  -12    9 o  804.735   26.482  7463.84  487.881  7463.84  487.881   0.0000   0.0000  804.735   26.482  ?   ?  0.000000 26.48215 
1 1 1    8  -12   10 o  767.318   17.890  6762.48  314.697  7008.62  444.367  6514.83  445.733  780.024   24.882  751.859   25.899 28.16547 35.91523 
1 1 1    8  -12   11 o  449.112   11.197  2313.82  115.283  2236.23  162.414  2392.61  163.664  441.037   16.091  456.251   15.671 -15.21414 22.46092 
1 1 1    8  -12   12 o  181.510   6.5264  378.226   27.112  396.327   37.924  359.303   38.776  185.685   8.9354  176.736   9.6066 8.949188 13.11980 
1 1 1    8  -12   13 o  894.344   20.546  9194.49  421.241  8746.10  595.133  9644.67  596.316  870.370   29.871  914.331   28.484 -43.96045 41.27531 
1 1 1    8  -12   14 o  780.879   25.795  7030.18  461.120   0.0000   0.0000  7030.18  461.120  ?   ?   780.879   25.795 0.000000 25.79452 
1 1 1    8  -12   15 o  693.216   23.120  5536.58  366.902   0.0000   0.0000  5536.58  366.902  ?   ?   693.216   23.120 0.000000 23.12012 
1 1 1    8  -12   16 o  928.249   21.333  9912.96  453.964  9845.55  641.521  9980.57  642.485  922.855   30.365  929.210   30.201 -6.355103 42.82690 
1 1 1    8  -12   17 o  422.000   10.684  2044.62  103.274  2141.91  145.686  1946.34  146.421  431.613   14.746  411.340   15.556 20.27353 21.43384 
1 1 1    8  -12   18 o  343.991   9.1830  1358.43   72.350  1399.91  102.013  1316.44  102.628  348.959   12.774  338.341   13.257 10.61780 18.40977 
1 1 1    8  -12   19 o  625.907   14.840  4501.60  212.934  4483.64  300.828  4519.63  301.440  623.522   21.076  626.030   21.034 -2.508484 29.77650 
1 1 1    8  -12   20 o  287.217   8.1594  947.151   53.670  913.940   75.624  980.851   76.180  281.877   11.729  292.057   11.400 -10.18054 16.35618 
1 1 1    8  -12   21 o  574.573   13.780  3795.45  181.501  3789.34  256.395  3801.58  256.968  572.916   19.550  573.839   19.563 -0.9228516 27.65708 
1 1 1    8  -12   22 f  160.767   6.2922  296.933   23.145  286.354   32.542  307.763   32.926  157.676   9.0406  163.501   8.8171 -5.824951 12.62829 
1 1 1    8  -12   23 o  375.557   13.881  1626.16  119.299  1626.16  119.299   0.0000   0.0000  375.557   13.881  ?   ?  0.000000 13.88061 
1 1 1    8  -12   24 o  242.160   10.510  675.500   58.208  675.500   58.208   0.0000   0.0000  242.160   10.510  ?   ?  0.000000 10.51032 
1 1 1    8  -12   25 o  386.522   10.028  1719.28   88.778  1715.32  125.288  1723.27  125.817  385.307   14.208  386.193   14.236 -0.8866882 20.11311 
1 1 1    8  -12   26 o  117.430   5.9191  158.675   15.883  143.947   22.264  173.939   22.665  111.558   8.7763  122.768   8.0986 -11.20972 11.94196 
1 1 1    8  -12   27 o  154.873   8.8191  276.756   31.182  276.756   31.182   0.0000   0.0000  154.873   8.8191  ?   ?  0.000000 8.819136 
1 1 1    8  -12   28 o  362.032   13.666  1518.37  113.213   0.0000   0.0000  1518.37  113.213  ?   ?   362.032   13.666 0.000000 13.66558 
1 1 1    8  -12   29 o   26.044   9.3279   6.6037   7.0628   0.0000   0.0000   6.6037   7.0628  ?   ?    26.044   9.3279 0.000000 9.327890 
1 1 1    8  -12   30 f  305.801   8.5781  1077.86   60.076  1071.76   84.682  1084.05   85.242  304.079   12.173  305.818   12.183 -1.739197 17.22214 
1 1 1    8  -12   31 o  402.403   10.424  1872.24   96.084  1953.67  135.609  1790.16  136.158  409.438   14.471  391.576   15.197 17.86215 20.98429 
1 1 1    8  -12   32 o  111.415   5.9317  143.103   15.096  150.248   21.300  135.891   21.398  113.880   8.2140  108.200   8.7000 5.680222 11.96497 
1 1 1    8  -12   33 o  208.454   7.0267  500.897   33.530  511.520   47.125  490.005   47.718  210.095   9.8115  205.539   10.159 4.556610 14.12326 
1 1 1    8  -12   34 o  240.843   7.5429  669.311   41.594  644.711   58.359  694.709   59.299  235.540   10.837  244.591   10.601 -9.051620 15.15980 
1 1 1    8  -12   35 o   77.477   8.5484   70.187   14.931   70.187   14.931   0.0000   0.0000   77.477   8.5484  ?   ?  0.000000 8.548369 
1 1 1    8  -12   36 o  141.944   9.1102  234.331   29.488  234.331   29.488   0.0000   0.0000  141.944   9.1102  ?   ?  0.000000 9.110221 
1 1 1    8  -12   37 o  161.510   6.5824  301.352   24.320  302.992   34.179  299.671   34.614  161.330   9.2807  160.394   9.4557 0.9363403 13.24920 
1 1 1    8  -12   38 o  133.749   6.3731  206.958   19.485  205.579   27.373  208.375   27.741  132.682   9.0536  133.569   9.1145 -0.8867188 12.84685 
1 1 1    8  -12   39 o  280.957   8.3310  918.996   53.599  838.237   74.725  1004.58   76.924  265.905   12.292  291.719   11.525 -25.81424 16.84999 
1 1 1    8  -12   40 o  150.193   9.9263  266.469   33.986   0.0000   0.0000  266.469   33.986  ?   ?   150.193   9.9263 0.000000 9.926322 
1 1 1    8  -12   41 o   26.192   9.6796   6.5153   7.6892   8.3201   9.3821   2.8232   13.419   29.145   10.706   28.930   12.096 0.2150650 16.15327 
1 1 1    8  -12   42 o   43.522   9.2068   23.245   8.8986   21.386   11.113   26.568   14.856   41.426   11.362   45.894   13.332 -4.467571 17.51717 
1 1 1    8  -12   43 f  181.016   7.0398  385.280   29.157  381.626   40.229  389.323   42.320  177.988   9.8983  179.390   10.335 -1.401474 14.31013 
1 1 1    8  -12   44 o   54.520   8.6263   36.288   10.423   32.238   13.974   41.367   15.649   49.964   12.287   56.672   12.391 -6.707935 17.45037 
1 1 1    8  -12   45 o   75.195   7.3772   67.829   12.553   65.842   16.930   70.255   18.709   72.492   10.493   74.422   11.323 -1.930634 15.43676 
1 1 1    8  -12   46 o   70.892   10.470   63.685   16.505   63.685   16.505   0.0000   0.0000   70.892   10.470  ?   ?  0.000000 10.47046 
1 1 1    8  -12   47 o   73.704   10.308   69.129   16.940   69.129   16.940   0.0000   0.0000   73.704   10.308  ?   ?  0.000000 10.30773 
1 1 1    8  -12   48 o   94.269   7.0562  107.564   15.138  135.273   20.441   73.908   22.528  104.456   8.6129   72.636   14.037 31.82017 16.46914 
1 1 1    8  -12   49 o   43.669   13.544   27.620   14.963   0.0000   0.0000   27.620   14.963  ?   ?    43.669   13.544 0.000000 13.54364 
1 1 1    8  -12   50 o   61.602   13.233   54.656   18.130   0.0000   0.0000   54.656   18.130  ?   ?    61.602   13.233 0.000000 13.23305 
1 1 1    8  -11    0 o  641.560   15.362  4724.72  225.938  4757.94  318.464  4691.05  320.595  642.990   21.636  638.414   21.938 4.576782 30.81234 
1 1 1    8  -11    1 o  217.926   10.322  545.952   51.422  545.952   51.422   0.0000   0.0000  217.926   10.322  ?   ?  0.000000 10.32220 
1 1 1    8  -11    2 o  552.420   13.526  3502.14  171.293  3718.21  241.167  3282.17  243.336  568.606   18.526  534.046   19.911 34.56018 27.19678 
1 1 1    8  -11    3 o  327.885   9.0685  1233.93   68.099  1134.17   95.313  1337.96   97.332  314.091   13.267  341.246   12.463 -27.15421 18.20272 
1 1 1    8  -11    4 o  569.405   19.649  3730.81  256.095   0.0000   0.0000  3730.81  256.095  ?   ?   569.405   19.649 0.000000 19.64857 
1 1 1    8  -11    5 o  995.267   22.814 11396.23  520.521 11054.66  734.974 11739.96  737.286  977.760   32.836  1007.88   31.951 -30.11548 45.81567 
1 1 1    8  -11    6 o  1037.60   23.786 12390.50  565.774 12372.40  799.048 12408.69  801.208  1034.19   33.748  1035.70   33.791 -1.505737 47.75727 
1 1 1    8  -11    7 o  381.346   9.9778  1669.21   87.153  1654.43  122.467  1684.38  124.053  379.389   14.106  382.807   14.160 -3.418396 19.98717 
1 1 1    8  -11    8 o  306.310   8.5988  1076.85   60.321  1140.68   84.620  1010.92   86.010  315.093   11.735  296.541   12.681 18.55179 17.27818 
1 1 1    8  -11    9 o  597.875   20.221  4113.21  276.753  4113.21  276.753   0.0000   0.0000  597.875   20.221  ?   ?  0.000000 20.22127 
1 1 1    8  -11   10 o  127.885   8.2901  188.332   24.173  188.332   24.173   0.0000   0.0000  127.885   8.2901  ?   ?  0.000000 8.290113 
1 1 1    8  -11   11 o  672.784   15.862  5196.70  244.643  5373.51  345.339  5018.58  346.619  683.260   22.077  660.173   22.938 23.08667 31.83592 
1 1 1    8  -11   12 o  421.255   10.666  2036.83  102.918  2010.40  144.957  2063.69  146.146  418.218   15.144  423.738   15.069 -5.519684 21.36418 
1 1 1    8  -11   13 o  290.300   8.2145  967.164   54.612  978.401   76.775  955.654   77.700  291.811   11.499  288.376   11.778 3.434692 16.46077 
1 1 1    8  -11   14 o  541.672   13.084  3367.00  162.468  3436.31  229.236  3297.04  230.296  546.613   18.320  535.361   18.794 11.25140 26.24536 
1 1 1    8  -11   15 o  448.083   15.899  2308.35  163.061   0.0000   0.0000  2308.35  163.061  ?   ?   448.083   15.899 0.000000 15.89946 
1 1 1    8  -11   16 o  263.987   11.039  800.918   66.658   0.0000   0.0000  800.918   66.658  ?   ?   263.987   11.039 0.000000 11.03895 
1 1 1    8  -11   17 o  840.821   27.656  8162.31  532.352   0.0000   0.0000  8162.31  532.352  ?   ?   840.821   27.656 0.000000 27.65591 
1 1 1    8  -11   18 o  814.557   18.869  7629.29  352.340  7626.74  497.828  7631.86  498.740  812.694   26.757  812.957   26.798 -0.2636108 37.86942 
1 1 1    8  -11   19 o  547.585   13.190  3442.95  165.580  3355.47  233.802  3530.98  234.531  539.757   18.924  553.768   18.501 -14.01117 26.46516 
1 1 1    8  -11   20 o  1050.06   24.085 12722.93  579.781 13121.16  819.606 12324.05  820.263  1062.49   33.692  1029.20   34.816 33.29492 48.44915 
1 1 1    8  -11   21 o  549.294   13.251  3466.70  166.865  3509.07  235.670  3424.10  236.298  551.682   18.661  544.906   18.945 6.776367 26.59256 
1 1 1    8  -11   22 o  877.919   20.314  8895.25  408.836  8882.51  577.853  8908.01  578.510  873.786   28.888  875.045   28.879 -1.258789 40.84686 
1 1 1    8  -11   23 o  591.701   14.165  4029.63  192.141  4134.12  271.456  3924.73  272.000  597.822   19.835  582.313   20.407 15.50842 28.45841 
1 1 1    8  -11   24 o  377.952   13.941  1647.50  120.580  1647.50  120.580   0.0000   0.0000  377.952   13.941  ?   ?  0.000000 13.94072 
1 1 1    8  -11   25 o  454.806   16.127  2392.27  167.878  2392.27  167.878   0.0000   0.0000  454.806   16.127  ?   ?  0.000000 16.12710 
1 1 1    8  -11   26 o   66.187   8.2204   51.101   12.205   51.101   12.205   0.0000   0.0000   66.187   8.2204  ?   ?  0.000000 8.220371 
1 1 1    8  -11   27 o  193.179   6.7267  429.054   29.744  426.207   41.804  431.973   42.328  192.243   9.5154  193.535   9.5702 -1.292374 13.49558 
1 1 1    8  -11   28 o  211.226   6.9931  513.130   33.816  513.007   47.572  513.255   48.076  210.849   9.8694  210.886   9.9728 -0.3633118E-01 14.03074 
1 1 1    8  -11   29 o  130.542   8.5885  196.929   25.559   0.0000   0.0000  196.929   25.559  ?   ?   130.542   8.5885 0.000000 8.588478 
1 1 1    8  -11   30 o  285.049   11.715  940.629   76.389   0.0000   0.0000  940.629   76.389  ?   ?   285.049   11.715 0.000000 11.71486 
1 1 1    8  -11   31 o  273.852   8.0209  864.196   50.300  829.304   70.800  899.758   71.475  267.492   11.573  278.737   11.209 -11.24475 16.11122 
1 1 1    8  -11   32 f  216.697   7.1170  540.972   35.307  544.797   49.572  537.033   50.300  216.932   9.9949  215.329   10.219 1.602768 14.29419 
1 1 1    8  -11   33 o   94.986   5.9933  104.150   12.984  102.404   17.927  106.077   18.830   93.858   8.4210   95.496   8.6969 -1.637894 12.10574 
1 1 1    8  -11   34 o   95.091   5.9911  104.411   12.994   90.602   17.708  120.520   19.125   88.136   8.8855  101.878   8.2598 -13.74230 12.13161 
1 1 1    8  -11   35 o  124.587   6.3037  179.123   17.946  176.130   25.470  182.073   25.288  123.091   9.0904  125.203   8.8680 -2.112007 12.69950 
1 1 1    8  -11   36 o   56.674   11.143   38.620   13.962   38.620   13.962   0.0000   0.0000   56.674   11.143  ?   ?  0.000000 11.14339 
1 1 1    8  -11   37 o  175.313   9.4906  357.631   38.000  357.631   38.000   0.0000   0.0000  175.313   9.4906  ?   ?  0.000000 9.490554 
1 1 1    8  -11   38 o   10.477   5.2212 -13.0271   5.0191  -9.0387   7.6765 -16.0052   6.6333   16.319   7.7245   12.350   6.1294 3.968147 9.860845 
1 1 1    8  -11   39 f   57.271   7.3271   38.592   9.3997   30.348   13.302   46.814   13.284   49.806   11.827   62.671   9.5476 -12.86500 15.20012 
1 1 1    8  -11   40 o  169.122   6.8209  332.160   26.391  287.399   36.074  383.696   38.708  156.059   10.138  180.768   9.3728 -24.70967 13.80710 
1 1 1    8  -11   41 o  119.098   10.013  168.775   27.086   0.0000   0.0000  168.775   27.086  ?   ?   119.098   10.013 0.000000 10.01320 
1 1 1    8  -11   42 o   67.985   9.5344   55.757   14.452   55.757   14.452   0.0000   0.0000   67.985   9.5344  ?   ?  0.000000 9.534429 
1 1 1    8  -11   43 o  142.528   6.6326  238.064   21.612  243.047   29.369  232.179   31.917  142.699   9.0240  138.769   10.102 3.930588 13.54574 
1 1 1    8  -11   44 o   15.696   7.4300  -7.9532   7.1031   1.1318   9.4124 -19.9714   10.826   23.602   10.013   16.927   8.2890 6.675396 12.99908 
1 1 1    8  -11   45 o  132.935   6.7358  209.116   20.460  219.295   27.927  197.322   30.061  134.415   9.1172  126.365   10.471 8.049828 13.88400 
1 1 1    8  -11   46 o   28.980   11.244   7.8814   10.679   7.8814   10.679   0.0000   0.0000   28.980   11.244  ?   ?  0.000000 11.24379 
1 1 1    8  -11   47 o   30.990   11.616   10.468   11.149   10.468   11.149   0.0000   0.0000   30.990   11.616  ?   ?  0.000000 11.61602 
1 1 1    8  -11   48 o   47.982   12.151   31.244   13.378   31.244   13.378   0.0000   0.0000   47.982   12.151  ?   ?  0.000000 12.15119 
1 1 1    8  -11   49 o   87.369   7.6973   94.059   15.259   94.378   20.740   93.684   22.531   84.651   10.943   83.105   12.189 1.545547 16.38041 
1 1 1    8  -11   50 f   38.081   11.048   19.879   10.206   19.245   14.508   20.500   14.361   37.237   13.365   38.122   13.334 -0.8852425 18.87923 
1 1 1    8  -10    0 o  420.514   15.447  2032.96  148.658  2032.96  148.658   0.0000   0.0000  420.514   15.447  ?   ?  0.000000 15.44708 
1 1 1    8  -10    1 o  512.038   12.674  3008.76  148.774  2880.09  209.523  3139.60  211.285  500.316   18.299  522.465   17.666 -22.14844 25.43481 
1 1 1    8  -10    2 o  812.039   18.916  7579.50  352.138  7350.18  497.026  7810.63  498.976  798.013   27.209  822.803   26.488 -24.78998 37.97272 
1 1 1    8  -10    3 o  884.244   29.204  9034.73  591.178   0.0000   0.0000  9034.73  591.178  ?   ?   884.244   29.204 0.000000 29.20407 
1 1 1    8  -10    4 o  743.373   17.467  6350.52  297.661  6424.50  419.900  6275.79  422.020  746.346   24.575  737.569   24.995 8.776794 35.05301 
1 1 1    8  -10    5 o  1126.99   25.785 14642.12  666.171 14517.00  941.070 14767.79  943.148  1118.28   36.759  1128.00   36.521 -9.719360 51.81697 
1 1 1    8  -10    6 o  380.604   9.9845  1662.99   87.041  1563.66  122.175  1765.36  124.034  368.731   14.482  391.881   13.828 -23.15048 20.02352 
1 1 1    8  -10    7 o  134.246   6.1107  207.066   18.756  178.745   26.038  237.611   27.041  124.494   9.1883  143.701   8.2431 -19.20695 12.34397 
1 1 1    8  -10    8 o  299.817   8.4899  1031.78   58.293  1050.66   81.789  1012.29   83.105  302.354   11.823  296.744   12.243 5.610229 17.01955 
1 1 1    8  -10    9 o  937.059   21.555 10101.51  463.042 10018.64  654.046 10184.78  655.636  930.976   30.688  938.717   30.507 -7.741699 43.27172 
1 1 1    8  -10   10 o  727.652   24.142  6101.99  402.153  6101.99  402.153   0.0000   0.0000  727.652   24.142  ?   ?  0.000000 24.14185 
1 1 1    8  -10   11 o  988.587   32.221 11295.74  729.253 11295.74  729.253   0.0000   0.0000  988.587   32.221  ?   ?  0.000000 32.22141 
1 1 1    8  -10   12 o   44.134   5.9657   22.738   5.8814   22.833   8.1583   22.635   8.4865   43.887   8.4151   43.648   8.7858 0.2389336 12.16570 
1 1 1    8  -10   13 o  927.162   21.276  9882.25  452.221  9574.67  638.883 10191.09  640.192  910.680   30.646  939.760   29.754 -29.08020 42.71386 
1 1 1    8  -10   14 o  151.402   6.1028  263.234   21.138  256.106   29.553  270.702   30.247  149.189   8.6786  153.398   8.6361 -4.209091 12.24333 
1 1 1    8  -10   15 o  580.449   13.847  3866.83  184.258  3680.70  259.999  4054.63  261.164  565.554   20.086  593.717   19.213 -28.16321 27.79564 
1 1 1    8  -10   16 o  225.166   7.1315  581.920   36.765  630.307   51.643  532.196   52.352  234.225   9.6385  215.129   10.648 19.09634 14.36280 
1 1 1    8  -10   17 o  294.334   11.786  995.623   79.366   0.0000   0.0000  995.623   79.366  ?   ?   294.334   11.786 0.000000 11.78626 
1 1 1    8  -10   18 o  1323.35   43.008 20396.36  1303.00   0.0000   0.0000 20396.36  1303.00  ?   ?   1323.35   43.008 0.000000 43.00785 
1 1 1    8  -10   19 o  916.273   21.093  9661.96  443.055  9744.48  626.089  9579.18  627.060  917.875   29.794  909.964   30.101 7.911072 42.35291 
1 1 1    8  -10   20 f  552.719   13.302  3508.11  168.545  3475.32  237.986  3541.11  238.733  549.294   18.928  554.491   18.808 -5.197571 26.68341 
1 1 1    8  -10   21 o  879.285   20.309  8905.89  409.374  8981.56  578.580  8830.02  579.305  880.395   28.706  872.834   28.992 7.561401 40.79899 
1 1 1    8  -10   22 o  317.715   8.7127  1159.17   63.398  1193.85   89.362  1124.03   89.959  322.161   12.121  312.541   12.581 9.620392 17.47055 
1 1 1    8  -10   23 o  656.519   15.526  4961.93  233.669  5032.42  330.107  4891.14  330.809  659.409   21.868  649.971   22.234 9.438110 31.18586 
1 1 1    8  -10   24 o  361.982   9.5450  1506.00   79.137  1528.53  111.623  1483.23  112.214  364.206   13.392  358.720   13.671 5.485626 19.13719 
1 1 1    8  -10   25 o   85.201   8.2341   84.132   15.882   84.132   15.882   0.0000   0.0000   85.201   8.2341  ?   ?  0.000000 8.234084 
1 1 1    8  -10   26 o  410.313   14.870  1946.02  139.639  1946.02  139.639   0.0000   0.0000  410.313   14.870  ?   ?  0.000000 14.86999 
1 1 1    8  -10   27 o  435.759   11.008  2187.86  109.874  2202.36  155.060  2173.25  155.714  436.083   15.535  433.138   15.708 2.944672 22.09287 
1 1 1    8  -10   28 o  221.007   10.186  563.588   51.467   0.0000   0.0000  563.588   51.467  ?   ?   221.007   10.186 0.000000 10.18571 
1 1 1    8  -10   29 o  140.616   6.1135  227.489   19.660  226.463   27.555  228.554   28.059  140.040   8.6251  140.673   8.7442 -0.6328735 12.28221 
1 1 1    8  -10   30 o  168.500   9.2150  327.961   35.460   0.0000   0.0000  327.961   35.460  ?   ?   168.500   9.2150 0.000000 9.214966 
1 1 1    8  -10   31 o  147.201   8.9099  250.566   29.926   0.0000   0.0000  250.566   29.926  ?   ?   147.201   8.9099 0.000000 8.909902 
1 1 1    8  -10   32 o  104.087   5.9478  124.917   14.133  101.964   19.347  151.185   20.696   93.586   9.1337  114.303   7.9478 -20.71648 12.10754 
1 1 1    8  -10   33 o   91.211   5.9932   96.058   12.462   88.258   17.126  104.835   18.168   87.047   8.6988   94.984   8.4312 -7.937393 12.11421 
1 1 1    8  -10   34 o  153.257   6.4556  270.742   22.630  281.642   31.954  259.774   32.053  155.915   8.9781  149.643   9.3908 6.272400 12.99206 
1 1 1    8  -10   35 o  213.311   7.1803  524.874   35.062  534.064   49.340  515.499   49.834  214.523   10.061  210.677   10.350 3.845459 14.43406 
1 1 1    8  -10   36 o  222.638   7.3198  572.273   37.308  553.109   52.410  591.959   53.120  218.039   10.516  225.652   10.296 -7.612442 14.71739 
1 1 1    8  -10   37 o  114.635   6.2786  151.855   16.437  153.722   23.058  149.926   23.437  114.893   8.8220  113.401   9.0915 1.490997 12.66821 
1 1 1    8  -10   38 o  219.534   10.299  562.511   51.690  562.511   51.690   0.0000   0.0000  219.534   10.299  ?   ?  0.000000 10.29946 
1 1 1    8  -10   39 o   22.895   8.8319   4.0198   6.5607  -7.6877   9.3302   15.470   9.2271   19.268   8.9210   36.017   10.520 -16.74952 13.79330 
1 1 1    8  -10   40 o   94.227   6.3865  103.187   13.714  103.505   19.048  102.845   19.761   93.754   8.9719   93.343   9.3609 0.4112091 12.96614 
1 1 1    8  -10   41 o   16.530   7.6403  -5.4052   6.8009  -6.6178   8.0365  -2.3460   12.765   17.832   8.2644   25.726   11.286 -7.893869 13.98798 
1 1 1    8  -10   42 o   75.620   11.171   69.732   18.783   0.0000   0.0000   69.732   18.783  ?   ?    75.620   11.171 0.000000 11.17059 
1 1 1    8  -10   43 o   69.827   7.5046   57.877   11.825   62.388   15.937   52.353   17.636   71.630   9.9760   64.544   12.369 7.086342 15.89095 
1 1 1    8  -10   44 o   21.432   9.1096   0.6474   7.8145  -9.2653   10.293   14.138   12.007   19.601   9.1734   35.024   12.196 -15.42307 15.26098 
1 1 1    8  -10   45 o   55.960   8.4205   38.201   10.468   50.388   14.045   22.975   15.700   63.739   9.9362   42.370   13.952 21.36890 17.12883 
1 1 1    8  -10   46 o   17.260   8.1911  -9.6891   8.7389  -9.6891   8.7389   0.0000   0.0000   17.260   8.1911  ?   ?  0.000000 8.191095 
1 1 1    8  -10   47 o   38.405   10.024   19.002   8.9176   17.034   11.791   21.632   13.631   36.505   12.094   40.408   12.979 -3.903057 17.74043 
1 1 1    8  -10   49 o   62.140   12.685   53.276   17.458   53.276   17.458   0.0000   0.0000   62.140   12.685  ?   ?  0.000000 12.68497 
1 1 1    8  -10   50 o   36.243   10.869   17.788   9.7449  -2.9483   13.867   38.020   13.697   24.880   11.275   52.520   11.679 -27.63989 16.23298 
1 1 1    8   -9    0 o  697.101   23.561  5602.06  375.972   0.0000   0.0000  5602.06  375.972  ?   ?   697.101   23.561 0.000000 23.56053 
1 1 1    8   -9    1 o  879.627   29.131  8946.50  586.625   0.0000   0.0000  8946.50  586.625  ?   ?   879.627   29.131 0.000000 29.13147 
1 1 1    8   -9    2 o  951.277   31.364 10482.22  683.040   0.0000   0.0000 10482.22  683.040  ?   ?   951.277   31.364 0.000000 31.36422 
1 1 1    8   -9    3 o  982.736   22.673 11127.89  510.802 11099.28  721.536 11156.64  723.234  978.366   32.214  980.896   32.207 -2.530090 45.55257 
1 1 1    8   -9    4 o  912.221   21.127  9583.21  441.802  9607.32  623.939  9558.97  625.670  910.745   29.925  908.396   30.086 2.348206 42.43477 
1 1 1    8   -9    5 o  769.040   18.039  6802.69  318.019  6960.19  448.771  6643.82  450.728  776.194   25.254  758.158   25.972 18.03601 36.22560 
1 1 1    8   -9    6 o  192.020   6.8702  423.385   30.194  418.313   42.099  428.758   43.328  190.697   9.6616  193.058   9.8222 -2.360672 13.77760 
1 1 1    8   -9    7 o  207.142   7.0551  492.647   33.453  506.625   46.704  477.920   47.940  209.908   9.7322  203.822   10.293 6.085770 14.16567 
1 1 1    8   -9    8 o  982.881   22.609 11130.05  509.422 11103.51  719.620 11156.72  721.246  978.655   32.119  981.001   32.114 -2.346130 45.41996 
1 1 1    8   -9    9 o  578.075   13.934  3837.43  184.658  4031.09  260.460  3641.70  261.838  591.682   19.228  562.190   20.350 29.49158 27.99711 
1 1 1    8   -9   10 o  248.028   7.5644  706.142   42.960  695.418   60.189  717.280   61.337  245.957   10.700  249.798   10.736 -3.840912 15.15797 
1 1 1    8   -9   11 o  485.819   16.940  2714.91  188.372  2714.91  188.372   0.0000   0.0000  485.819   16.940  ?   ?  0.000000 16.93977 
1 1 1    8   -9   12 f  500.694   17.353  2883.42  198.877  2883.42  198.877   0.0000   0.0000  500.694   17.353  ?   ?  0.000000 17.35283 
1 1 1    8   -9   13 o  482.620   16.811  2678.24  185.713  2678.24  185.713   0.0000   0.0000  482.620   16.811  ?   ?  0.000000 16.81130 
1 1 1    8   -9   14 o  879.760   20.295  8895.67  409.319  9054.35  578.229  8736.30  579.501  885.951   28.507  870.120   29.093 15.83093 40.73164 
1 1 1    8   -9   15 o  805.666   18.667  7457.07  344.765  7470.63  486.991  7443.45  488.154  805.052   26.423  803.565   26.536 1.486267 37.44785 
1 1 1    8   -9   16 o  633.662   14.979  4609.33  217.597  4539.05  307.136  4680.16  308.324  627.964   21.366  637.692   21.120 -9.727905 30.04300 
1 1 1    8   -9   17 o  387.842   9.9954  1726.53   88.795  1700.81  125.047  1752.68  126.111  384.670   14.205  390.507   14.110 -5.836609 20.02193 
1 1 1    8   -9   18 o  445.270   15.820  2279.75  161.226   0.0000   0.0000  2279.75  161.226  ?   ?   445.270   15.820 0.000000 15.81984 
1 1 1    8   -9   19 o  772.994   25.569  6893.62  452.470   0.0000   0.0000  6893.62  452.470  ?   ?   772.994   25.569 0.000000 25.56897 
1 1 1    8   -9   20 o  598.797   14.265  4117.75  195.814  4106.59  276.430  4128.98  277.418  597.072   20.225  598.696   20.242 -1.624329 28.61444 
1 1 1    8   -9   21 o  571.975   13.713  3757.61  179.805  3779.93  253.881  3735.15  254.686  572.767   19.363  569.333   19.543 3.434570 27.51090 
1 1 1    8   -9   22 o  322.851   8.8008  1196.82   65.076  1243.25   91.730  1149.77   92.336  328.801   12.191  316.129   12.767 12.67194 17.65277 
1 1 1    8   -9   23 o  280.548   8.0492  903.828   51.714  875.745   72.797  932.439   73.478  275.879   11.536  284.707   11.280 -8.828186 16.13459 
1 1 1    8   -9   24 o  119.012   8.3211  163.366   22.559  163.366   22.559   0.0000   0.0000  119.012   8.3211  ?   ?  0.000000 8.321077 
1 1 1    8   -9   25 o  143.209   6.0803  235.713   19.916  229.653   27.838  242.067   28.505  141.155   8.6442  144.936   8.6182 -3.780899 12.20639 
1 1 1    8   -9   26 o  223.052   10.073  573.141   51.372  573.141   51.372   0.0000   0.0000  223.052   10.073  ?   ?  0.000000 10.07261 
1 1 1    8   -9   28 o  310.921   8.6108  1112.30   61.316  1017.78   86.271  1208.78   87.164  296.732   12.712  323.612   11.769 -26.87921 17.32338 
1 1 1    8   -9   29 o  317.126   8.7566  1157.78   63.599  1165.73   89.586  1149.71   90.303  317.536   12.330  315.301   12.518 2.235260 17.57110 
1 1 1    8   -9   30 o  323.858   8.8833  1208.18   65.889  1173.54   92.791  1243.40   93.577  318.346   12.741  327.767   12.477 -9.420380 17.83222 
1 1 1    8   -9   31 o  149.919   9.0814  259.880   31.065   0.0000   0.0000  259.880   31.065  ?   ?   149.919   9.0814 0.000000 9.081367 
1 1 1    8   -9   32 o  218.710   10.237  553.563   51.184   0.0000   0.0000  553.563   51.184  ?   ?   218.710   10.237 0.000000 10.23705 
1 1 1    8   -9   33 o   66.258   6.2740   50.928   9.4162   50.360   12.599   51.647   14.172   65.540   8.5926   66.205   9.6189 -0.6648865 12.89789 
1 1 1    8   -9   34 o  167.508   6.5859  323.367   25.241  316.915   35.498  329.965   35.897  165.361   9.4031  168.759   9.3150 -3.397812 13.23582 
1 1 1    8   -9   35 o  169.480   6.6331  331.155   25.721  327.754   36.158  334.640   36.597  168.111   9.4200  169.870   9.4350 -1.759003 13.33249 
1 1 1    8   -9   36 o  138.592   6.3789  221.614   20.212  218.746   28.430  224.544   28.741  137.230   9.0884  139.049   9.0660 -1.819107 12.83710 
1 1 1    8   -9   37 o  204.510   7.0666  483.007   33.080  469.272   46.289  497.343   47.293  200.801   10.088  206.758   10.008 -5.957153 14.20978 
1 1 1    8   -9   38 o   60.932   10.258   44.320   13.820   44.320   13.820   0.0000   0.0000   60.932   10.258  ?   ?  0.000000 10.25798 
1 1 1    8   -9   39 o  234.811   10.636  645.678   57.106  645.678   57.106   0.0000   0.0000  234.811   10.636  ?   ?  0.000000 10.63645 
1 1 1    8   -9   40 o   25.567   9.1334   6.5574   6.7669   15.400   9.3064  -3.3622   9.8569   35.906   10.586   21.972   9.7646 13.93407 14.40204 
1 1 1    8   -9   41 o   42.596   8.4330   21.912   7.9433   21.516   11.017   22.341   11.463   41.877   11.241   42.646   11.475 -0.7694626 16.06384 
1 1 1    8   -9   42 o   74.441   7.3771   65.295   12.424   52.987   15.896   84.617   19.916   65.895   10.904   83.732   10.614 -17.83672 15.21648 
1 1 1    8   -9   43 o  205.779   10.790  510.207   50.724   0.0000   0.0000  510.207   50.724  ?   ?   205.779   10.790 0.000000 10.79033 
1 1 1    8   -9   44 o  102.263   6.6837  123.041   15.583  104.097   21.168  145.454   23.024   92.469   10.152  109.993   9.2158 -17.52354 13.71141 
1 1 1    8   -9   45 o   36.170   11.873   16.008   11.373   16.008   11.373   0.0000   0.0000   36.170   11.873  ?   ?  0.000000 11.87339 
1 1 1    8   -9   46 o   90.580   6.9061   97.732   14.232  102.497   19.171   91.881   21.243   91.428   9.2750   85.336   11.124 6.092117 14.48310 
1 1 1    8   -9   47 o   47.693   13.273   30.875   15.043   0.0000   0.0000   30.875   15.043  ?   ?    47.693   13.273 0.000000 13.27341 
1 1 1    8   -9   48 o   21.991   9.4327   0.7767   8.5164   3.1848   10.956  -2.8992   13.537   25.898   10.886   25.205   11.305 0.6923313 15.69421 
1 1 1    8   -9   49 o   33.761   12.843   13.413   13.744   13.413   13.744   0.0000   0.0000   33.761   12.843  ?   ?  0.000000 12.84304 
1 1 1    8   -9   50 o   50.859   13.327   37.319   15.722   37.319   15.722   0.0000   0.0000   50.859   13.327  ?   ?  0.000000 13.32679 
1 1 1    8   -9   51 o   43.118   11.665   25.911   11.808   46.930   16.481   3.7383   16.926   57.454   12.837   29.721   13.018 27.73388 18.28232 
1 1 1    8   -8    0 o  467.834   16.922  2519.30  181.189   0.0000   0.0000  2519.30  181.189  ?   ?   467.834   16.922 0.000000 16.92221 
1 1 1    8   -8    1 o  855.341   28.429  8470.72  556.660   0.0000   0.0000  8470.72  556.660  ?   ?   855.341   28.429 0.000000 28.42858 
1 1 1    8   -8    2 o  713.553   24.079  5882.40  393.308   0.0000   0.0000  5882.40  393.308  ?   ?   713.553   24.079 0.000000 24.07852 
1 1 1    8   -8    3 o  1111.72   25.633 14280.03  653.265 15199.27  923.276 13358.47  924.438  1142.35   35.298  1069.65   37.759 72.70654 51.68864 
1 1 1    8   -8    4 o  578.354   14.063  3843.54  186.450  4060.14  263.052  3624.86  264.314  593.459   19.361  560.494   20.606 32.96600 28.27468 
1 1 1    8   -8    5 o  419.536   10.826  2021.81  104.033  1960.49  146.416  2084.33  147.843  412.651   15.505  425.542   15.179 -12.89001 21.69859 
1 1 1    8   -8    6 o  631.045   15.074  4577.57  218.072  4528.39  307.559  4627.29  309.250  626.367   21.451  633.201   21.335 -6.833923 30.25407 
1 1 1    8   -8    7 o  458.396   11.550  2414.03  121.274  2427.60  170.720  2400.21  172.306  459.171   16.244  456.539   16.491 2.631653 23.14764 
1 1 1    8   -8    8 o  405.017   10.455  1883.98   96.993  1810.80  136.355  1958.93  137.996  396.645   15.023  412.617   14.612 -15.97177 20.95705 
1 1 1    8   -8    9 o  364.337   9.6726  1524.23   80.717  1531.47  113.516  1516.83  114.796  364.886   13.594  363.114   13.816 1.771667 19.38263 
1 1 1    8   -8   10 o  514.312   12.604  3037.06  148.605  3134.10  209.514  2938.82  210.812  521.760   17.541  505.135   18.235 16.62485 25.30229 
1 1 1    8   -8   11 o  454.429   11.387  2371.46  118.526  2466.73  167.040  2274.86  168.209  463.080   15.758  444.604   16.532 18.47650 22.83918 
1 1 1    8   -8   12 o  788.896   26.037  7183.19  470.231  7183.19  470.231   0.0000   0.0000  788.896   26.037  ?   ?  0.000000 26.03679 
1 1 1    8   -8   13 o  847.318   27.820  8287.46  539.646  8287.46  539.646   0.0000   0.0000  847.318   27.820  ?   ?  0.000000 27.81972 
1 1 1    8   -8   14 o  1210.20   39.249 16986.93  1087.45 16986.93  1087.45   0.0000   0.0000  1210.20   39.249  ?   ?  0.000000 39.24876 
1 1 1    8   -8   15 o  713.313   16.637  5842.90  272.051  5464.37  384.122  6223.87  385.358  688.670   24.369  735.245   22.891 -46.57489 33.43436 
1 1 1    8   -8   16 o  468.961   11.585  2523.05  124.550  2488.90  175.562  2557.65  176.724  465.276   16.486  471.676   16.369 -6.400299 23.23161 
1 1 1    8   -8   17 o  294.323   8.2624  994.167   55.693  975.870   78.276  1012.92   79.256  291.412   11.741  296.906   11.667 -5.494446 16.55219 
1 1 1    8   -8   18 o  1581.23   35.873 28925.34  1300.38 28722.87  1838.38 29128.09  1839.64  1567.42   51.231  1578.65   50.900 -11.22778 72.21774 
1 1 1    8   -8   19 o  447.001   15.876  2297.67  162.428   0.0000   0.0000  2297.67  162.428  ?   ?   447.001   15.876 0.000000 15.87613 
1 1 1    8   -8   20 o  475.099   16.677  2596.67  181.356   0.0000   0.0000  2596.67  181.356  ?   ?   475.099   16.677 0.000000 16.67718 
1 1 1    8   -8   21 f  502.506   12.282  2898.71  141.486  2919.53  199.577  2877.67  200.610  503.639   17.312  499.985   17.529 3.654266 24.63684 
1 1 1    8   -8   22 o  652.740   15.425  4897.27  230.812  4976.83  325.941  4817.24  326.896  656.784   21.678  646.073   22.104 10.71198 30.95972 
1 1 1    8   -8   23 o  454.560   11.309  2372.69  117.849  2323.18  166.239  2422.71  167.093  449.079   16.174  458.645   15.916 -9.565887 22.69205 
1 1 1    8   -8   24 o  450.879   11.246  2335.48  116.245  2285.40  163.964  2386.08  164.829  445.205   16.092  454.962   15.828 -9.756500 22.57138 
1 1 1    8   -8   25 o  581.485   13.961  3892.60  186.098  3982.02  262.773  3802.62  263.593  586.578   19.569  573.047   20.096 13.53113 28.05002 
1 1 1    8   -8   26 o  517.259   18.015  3097.76  213.291   0.0000   0.0000  3097.76  213.291  ?   ?   517.259   18.015 0.000000 18.01477 
1 1 1    8   -8   27 o  465.033   16.434  2503.88  174.927  2503.88  174.927   0.0000   0.0000  465.033   16.434  ?   ?  0.000000 16.43449 
1 1 1    8   -8   28 o  183.773   9.2817  389.378   38.976  389.378   38.976   0.0000   0.0000  183.773   9.2817  ?   ?  0.000000 9.281730 
1 1 1    8   -8   29 o  264.839   7.8356  806.875   47.520  788.554   66.823  825.619   67.590  261.320   11.181  267.425   11.049 -6.104523 15.71884 
1 1 1    8   -8   30 o  211.528   7.0203  514.721   33.996  460.854   47.542  571.086   48.631  199.694   10.421  222.490   9.5569 -22.79596 14.13985 
1 1 1    8   -8   31 o  270.123   7.9433  840.186   49.135  759.586   68.908  923.550   70.080  256.120   11.768  282.675   10.835 -26.55481 15.99590 
1 1 1    8   -8   32 o  126.682   6.0651  184.830   17.563  163.379   24.175  208.806   25.557  118.734   8.9473  134.397   8.3363 -15.66293 12.22901 
1 1 1    8   -8   33 o   98.085   8.8244  111.822   19.630   0.0000   0.0000  111.822   19.630  ?   ?    98.085   8.8244 0.000000 8.824422 
1 1 1    8   -8   34 o  176.916   9.4349  362.535   38.127  362.535   38.127   0.0000   0.0000  176.916   9.4349  ?   ?  0.000000 9.434859 
1 1 1    8   -8   35 o  167.576   6.5877  323.703   25.258  301.644   35.434  346.492   36.014  161.232   9.6305  172.947   9.1159 -11.71478 13.26068 
1 1 1    8   -8   36 o  168.184   6.6405  326.239   25.552  352.360   35.860  299.297   36.419  174.356   9.0021  160.451   9.9502 13.90523 13.41810 
1 1 1    8   -8   37 o   65.668   6.8542   50.242   10.167   48.637   14.256   51.902   14.503   64.008   10.046   66.206   9.8554 -2.198433 14.07310 
1 1 1    8   -8   38 o  102.458   6.3006  121.428   14.727  131.993   20.513  110.191   21.157  106.461   8.4749   96.973   9.6447 9.488411 12.83914 
1 1 1    8   -8   39 o  298.246   8.5838  1032.90   58.628  1028.60   82.083  1037.38   83.767  295.729   12.133  296.865   12.336 -1.135284 17.30285 
1 1 1    8   -8   40 o   93.170   8.8842  101.976   18.746  101.976   18.746   0.0000   0.0000   93.170   8.8842  ?   ?  0.000000 8.884173 
1 1 1    8   -8   41 o  189.831   6.9659  418.798   30.263  434.723   41.909  401.446   43.746  192.269   9.5381  184.308   10.396 7.961258 14.10845 
1 1 1    8   -8   42 o   63.777   7.1251   47.953   10.240   41.356   13.970   55.611   15.052   58.105   10.888   67.914   9.9641 -9.808971 14.75926 
1 1 1    8   -8   43 o  100.267   6.7369  117.820   15.395  113.865   20.920  122.493   22.738   97.527   9.4765  100.968   9.9528 -3.441589 13.74273 
1 1 1    8   -8   44 o  110.996   9.9878  149.005   25.143   0.0000   0.0000  149.005   25.143  ?   ?   110.996   9.9878 0.000000 9.987793 
1 1 1    8   -8   45 o  106.164   6.6474  132.932   16.097  132.068   21.815  133.965   23.850  104.493   9.2008  104.722   10.058 -0.2285538 13.63152 
1 1 1    8   -8   46 o   65.803   7.5572   52.153   11.193   50.549   14.954   54.196   16.879   63.315   10.683   65.015   11.758 -1.699875 15.88597 
1 1 1    8   -8   47 o   45.802   9.2562   26.444   9.3841   20.684   12.371   34.252   14.402   39.773   12.311   50.711   12.475 -10.93893 17.52709 
1 1 1    8   -8   48 o   45.513   10.011   26.652   10.160   30.146   14.183   22.969   14.561   47.139   12.799   41.369   13.426 5.769829 18.54853 
1 1 1    8   -8   49 o   13.869   6.7978 -13.4674   7.3293  -9.9952   10.902 -16.3309   9.9005   19.615   9.2611   16.464   8.0333 3.151312 12.25971 
1 1 1    8   -8   50 f   46.119   14.313   31.416   16.710   31.416   16.710   0.0000   0.0000   46.119   14.313  ?   ?  0.000000 14.31348 
1 1 1    8   -8   51 f   44.293   12.106   27.588   12.640   27.588   12.640   0.0000   0.0000   44.293   12.106  ?   ?  0.000000 12.10555 
1 1 1    8   -7    0 o  415.587   15.550  1988.21  147.881   0.0000   0.0000  1988.21  147.881  ?   ?   415.587   15.550 0.000000 15.54956 
1 1 1    8   -7    1 o  513.240   18.201  3036.02  213.814   0.0000   0.0000  3036.02  213.814  ?   ?   513.240   18.201 0.000000 18.20141 
1 1 1    8   -7    2 o  797.947   26.691  7375.71  487.555   0.0000   0.0000  7375.71  487.555  ?   ?   797.947   26.691 0.000000 26.69083 
1 1 1    8   -7    3 o  385.489   14.636  1710.70  129.108   0.0000   0.0000  1710.70  129.108  ?   ?   385.489   14.636 0.000000 14.63629 
1 1 1    8   -7    4 o  871.332   28.950  8811.89  577.469   0.0000   0.0000  8811.89  577.469  ?   ?   871.332   28.950 0.000000 28.95006 
1 1 1    8   -7    5 o  278.810   8.3178  892.662   53.105  913.018   74.631  871.785   75.581  281.734   11.580  275.250   12.007 6.483337 16.68114 
1 1 1    8   -7    6 o  647.495   15.404  4821.31  228.648  4480.46  322.634  5165.23  324.086  622.606   22.642  668.894   21.162 -46.28833 30.99181 
1 1 1    8   -7    7 o  522.749   12.860  3139.38  154.113  3222.82  217.197  3054.77  218.707  528.783   17.943  514.694   18.566 14.08923 25.82009 
1 1 1    8   -7    8 o  335.000   9.1649  1288.79   70.318  1211.28   98.723  1368.60  100.181  324.416   13.303  344.934   12.691 -20.51718 18.38531 
1 1 1    8   -7    9 o  404.158   10.436  1876.21   96.609  1819.68  135.921  1933.94  137.344  397.578   14.940  409.922   14.639 -12.34424 20.91613 
1 1 1    8   -7   10 o  674.714   15.957  5234.50  246.816  5300.87  348.350  5167.60  349.757  677.570   22.458  668.905   22.842 8.664856 32.03300 
1 1 1    8   -7   11 o  397.888   10.259  1818.04   93.503  1714.47  131.585  1923.66  132.891  385.974   14.899  408.949   14.197 -22.97449 20.57987 
1 1 1    8   -7   12 o  142.282   6.0807  232.553   19.788  216.267   27.668  249.606   28.312  137.020   8.8557  147.275   8.4207 -10.25494 12.22013 
1 1 1    8   -7   13 o  525.958   12.796  3175.44  154.290  3236.19  217.609  3114.04  218.794  530.292   17.926  520.123   18.379 10.16895 25.67336 
1 1 1    8   -7   14 o  1074.57   34.964 13375.75  860.157 13375.75  860.157   0.0000   0.0000  1074.57   34.964  ?   ?  0.000000 34.96412 
1 1 1    8   -7   15 o  315.936   12.218  1147.02   88.326  1147.02   88.326   0.0000   0.0000  315.936   12.218  ?   ?  0.000000 12.21831 
1 1 1    8   -7   16 o   82.929   5.6218   79.207   10.625   92.536   14.920   65.495   15.133   89.535   7.3333   75.038   8.9749 14.49780 11.58992 
1 1 1    8   -7   17 o  410.034   10.434  1929.75   97.995  1913.73  137.992  1946.05  139.188  408.047   14.776  411.482   14.779 -3.435150 20.89903 
1 1 1    8   -7   18 f  303.225   8.4140  1055.22   58.432  1008.30   82.048  1103.52   83.235  296.196   12.109  309.912   11.737 -13.71542 16.86356 
1 1 1    8   -7   19 o  320.992   8.7437  1182.57   64.281  1160.66   90.352  1205.03   91.472  317.788   12.426  323.819   12.345 -6.031128 17.51582 
1 1 1    8   -7   20 f  560.906   19.177  3621.24  246.224   0.0000   0.0000  3621.24  246.224  ?   ?   560.906   19.177 0.000000 19.17699 
1 1 1    8   -7   21 o  379.076   14.015  1652.35  121.583   0.0000   0.0000  1652.35  121.583  ?   ?   379.076   14.015 0.000000 14.01510 
1 1 1    8   -7   22 o  591.696   14.117  4021.63  191.492  3956.87  270.256  4086.93  271.368  585.917   20.151  595.519   19.906 -9.602173 28.32445 
1 1 1    8   -7   23 f  580.443   19.711  3885.63  261.894  3885.63  261.894   0.0000   0.0000  580.443   19.711  ?   ?  0.000000 19.71052 
1 1 1    8   -7   24 o  422.105   10.687  2047.35  103.328  1999.70  145.654  2095.62  146.605  416.618   15.276  426.543   15.016 -9.924072 21.42102 
1 1 1    8   -7   25 o  407.781   14.840  1917.15  138.496   0.0000   0.0000  1917.15  138.496  ?   ?   407.781   14.840 0.000000 14.84004 
1 1 1    8   -7   26 o  308.650   8.5586  1094.82   60.499  1049.66   85.128  1140.91   85.996  301.781   12.331  314.698   11.942 -12.91708 17.16568 
1 1 1    8   -7   27 o   95.538   5.7491  105.106   12.533  114.952   17.376   94.429   18.094   99.762   7.6564   90.224   8.8624 9.537254 11.71167 
1 1 1    8   -7   28 o  524.819   12.816  3176.12  154.186  3217.55  217.555  3134.30  218.552  526.383   18.056  519.397   18.384 6.985779 25.76774 
1 1 1    8   -7   29 o  297.077   11.843  1019.28   80.494  1019.28   80.494   0.0000   0.0000  297.077   11.843  ?   ?  0.000000 11.84311 
1 1 1    8   -7   30 o  272.998   7.9788  857.646   49.881  823.928   70.082  892.266   71.012  267.007   11.476  277.937   11.168 -10.93091 16.01323 
1 1 1    8   -7   31 o  309.765   8.6231  1105.28   61.174  973.447   85.922  1240.81   87.118  289.777   12.967  327.578   11.619 -37.80124 17.41136 
1 1 1    8   -7   32 o  335.297   9.1344  1296.64   70.146  1273.16   98.749  1320.56   99.661  331.187   13.032  337.345   12.911 -6.157471 18.34455 
1 1 1    8   -7   33 o  151.546   6.3931  264.520   22.160  268.460   31.171  260.493   31.511  152.320   8.9664  149.997   9.2083 2.323822 12.85258 
1 1 1    8   -7   34 o  204.109   10.047  482.714   46.868   0.0000   0.0000  482.714   46.868  ?   ?   204.109   10.047 0.000000 10.04732 
1 1 1    8   -7   35 o   27.907   8.8572   8.8303   6.3629   14.078   10.266   5.5569   8.1082   35.217   11.259   26.024   9.8726 9.192848 14.97411 
1 1 1    8   -7   36 o  369.449   9.8346  1581.19   83.219  1540.38  117.055  1622.89  118.336  362.630   14.108  372.352   13.888 -9.721130 19.79618 
1 1 1    8   -7   37 o  267.744   8.0059  828.577   49.084  785.561   68.743  873.317   70.108  259.516   11.584  273.809   11.193 -14.29303 16.10803 
1 1 1    8   -7   38 o  165.895   6.5992  317.767   25.047  310.380   34.859  325.650   36.013  163.354   9.3478  167.316   9.4271 -3.961914 13.27598 
1 1 1    8   -7   39 o  342.364   9.3910  1363.39   73.635  1368.74  103.225  1357.85  105.072  340.595   13.246  339.013   13.547 1.582214 18.94661 
1 1 1    8   -7   40 o  287.228   8.3817  959.368   55.131  901.536   77.015  1020.15   78.954  276.229   12.192  294.193   11.731 -17.96365 16.91902 
1 1 1    8   -7   41 o   15.720   7.4222  -7.8656   7.0038  -7.8656   7.0038   0.0000   0.0000   15.720   7.4222  ?   ?  0.000000 7.422230 
1 1 1    8   -7   42 o  183.188   9.7225  397.060   40.683  397.060   40.683   0.0000   0.0000  183.188   9.7225  ?   ?  0.000000 9.722478 
1 1 1    8   -7   43 o  236.663   7.7075  657.238   41.760  688.748   58.188  623.770   59.969  239.809   10.611  227.300   11.547 12.50885 15.68147 
1 1 1    8   -7   44 o  112.336   9.1344  151.101   23.320  151.101   23.320   0.0000   0.0000  112.336   9.1344  ?   ?  0.000000 9.134380 
1 1 1    8   -7   45 o  127.148   10.268  197.097   29.675   0.0000   0.0000  197.097   29.675  ?   ?   127.148   10.268 0.000000 10.26796 
1 1 1    8   -7   46 o   88.511   10.578   97.458   21.040   0.0000   0.0000   97.458   21.040  ?   ?    88.511   10.578 0.000000 10.57839 
1 1 1    8   -7   47 o   28.865   9.9516   9.6887   7.9855  -3.7640   10.417   28.865   12.437   21.835   9.8448   46.939   11.620 -25.10406 15.22983 
1 1 1    8   -7   48 o   17.001   7.9633  -6.9001   7.7848 -13.8537   11.727  -1.4224   10.409   19.444   9.3001   22.879   10.108 -3.434910 13.73531 
1 1 1    8   -7   49 o   37.737   11.442   18.870   10.756   18.083   15.374   19.624   15.054   37.599   13.721   38.589   13.639 -0.9901085 19.34709 
1 1 1    8   -7   50 o   22.524   9.5171   2.1021   8.4451   1.6054   12.337   2.5400   11.585   25.817   11.214   25.683   11.009 0.1344891 15.71433 
1 1 1    8   -7   51 o   26.872   10.768   6.5797   10.080   6.5797   10.080   0.0000   0.0000   26.872   10.768  ?   ?  0.000000 10.76756 
1 1 1    8   -6    0 o  382.299   10.329  1678.86   90.443  1609.22  127.370  1749.69  128.448  373.839   14.892  389.896   14.395 -16.05682 20.71231 
1 1 1    8   -6    1 o  145.521   6.6675  243.386   22.184  236.410   31.167  250.549   31.582  143.208   9.5481  147.459   9.3914 -4.251770 13.39274 
1 1 1    8   -6    2 o  456.436   16.597  2400.39  173.376   0.0000   0.0000  2400.39  173.376  ?   ?   456.436   16.597 0.000000 16.59712 
1 1 1    8   -6    3 o   41.556   9.4806   20.613   8.8314   0.0000   0.0000   20.613   8.8314  ?   ?    41.556   9.4806 0.000000 9.480632 
1 1 1    8   -6    4 o  555.296   19.369  3556.99  246.188   0.0000   0.0000  3556.99  246.188  ?   ?   555.296   19.369 0.000000 19.36906 
1 1 1    8   -6    5 o  966.420   31.952 10867.83  706.914   0.0000   0.0000 10867.83  706.914  ?   ?   966.420   31.952 0.000000 31.95210 
1 1 1    8   -6    6 o  361.718   9.7743  1502.81   80.976  1524.25  114.043  1481.02  114.999  363.933   13.694  358.693   14.012 5.239868 19.59243 
1 1 1    8   -6    7 o  541.101   13.244  3364.40  164.285  3364.54  231.697  3364.25  232.978  540.121   18.741  540.079   18.846 0.4205322E-01 26.57811 
1 1 1    8   -6    8 o  526.409   12.932  3183.85  156.053  3263.02  219.964  3103.62  221.427  532.008   18.062  518.737   18.651 13.27173 25.96301 
1 1 1    8   -6    9 o  444.022   11.266  2265.32  114.584  2303.22  161.338  2226.75  162.763  447.208   15.762  439.657   16.177 7.550842 22.58574 
1 1 1    8   -6   10 o  187.976   6.7643  405.796   29.101  430.621   40.711  379.854   41.616  193.496   9.2041  181.641   10.033 11.85435 13.61540 
1 1 1    8   -6   11 o  555.410   13.465  3544.14  171.448  3657.34  241.799  3429.68  243.135  563.286   18.751  545.331   19.480 17.95514 27.03844 
1 1 1    8   -6   12 o  228.724   7.2846  600.627   38.147  597.113   53.439  604.278   54.472  227.870   10.256  229.225   10.393 -1.355927 14.60161 
1 1 1    8   -6   13 o  427.345   10.849  2097.14  106.200  2194.37  149.610  1998.39  150.776  436.787   14.963  416.716   15.812 20.07138 21.76966 
1 1 1    8   -6   14 o  552.541   13.324  3504.93  168.768  3460.92  238.023  3549.43  239.332  548.295   18.965  555.289   18.828 -6.992981 26.72428 
1 1 1    8   -6   15 o  716.277   23.778  5912.65  389.894  5912.65  389.894   0.0000   0.0000  716.277   23.778  ?   ?  0.000000 23.77763 
1 1 1    8   -6   16 o  558.242   19.007  3585.03  242.890  3585.03  242.890   0.0000   0.0000  558.242   19.007  ?   ?  0.000000 19.00733 
1 1 1    8   -6   17 o  804.993   18.702  7444.80  345.128  7805.35  487.429  7082.31  488.743  822.991   25.868  783.674   27.246 39.31696 37.56986 
1 1 1    8   -6   18 o  127.655   5.8849  187.225   17.175  187.522   23.920  186.909   24.676  127.613   8.2203  127.383   8.4989 0.2296906 11.82389 
1 1 1    8   -6   19 o  223.822   7.0964  575.000   36.366  568.074   50.950  582.193   51.922  222.317   10.023  225.064   10.089 -2.747345 14.22134 
1 1 1    8   -6   20 o  277.274   7.9721  882.394   50.621  869.364   70.985  895.876   72.208  275.034   11.282  279.202   11.305 -4.167755 15.97165 
1 1 1    8   -6   21 f  545.243   18.728  3422.02  233.738   0.0000   0.0000  3422.02  233.738  ?   ?   545.243   18.728 0.000000 18.72775 
1 1 1    8   -6   23 o  551.915   18.949  3510.65  239.395   0.0000   0.0000  3510.65  239.395  ?   ?   551.915   18.949 0.000000 18.94911 
1 1 1    8   -6   24 o  504.553   17.583  2934.90  203.066   0.0000   0.0000  2934.90  203.066  ?   ?   504.553   17.583 0.000000 17.58314 
1 1 1    8   -6   25 o  414.220   10.540  1972.09  100.009  1922.29  140.853  2022.72  142.021  408.365   15.072  418.950   14.811 -10.58551 21.13090 
1 1 1    8   -6   26 f  235.644   7.3346  637.905   39.573  645.336   55.554  630.250   56.386  236.761   10.260  233.944   10.541 2.817520 14.70960 
1 1 1    8   -6   27 f  424.044   10.752  2069.33  104.440  2019.56  147.175  2119.83  148.232  418.034   15.384  428.359   15.119 -10.32516 21.56944 
1 1 1    8   -6   28 o  292.178   8.2804  981.630   55.406  940.231   77.863  1024.09   78.859  285.453   11.925  297.990   11.566 -12.53680 16.61242 
1 1 1    8   -6   29 o  295.297   8.3520  1003.17   56.482  950.390   79.281  1057.57   80.488  286.840   12.084  302.694   11.621 -15.85382 16.76489 
1 1 1    8   -6   30 o   77.699   8.1792   70.179   14.351   70.179   14.351   0.0000   0.0000   77.699   8.1792  ?   ?  0.000000 8.179248 
1 1 1    8   -6   31 o  345.880   13.188  1386.04  104.380  1386.04  104.380   0.0000   0.0000  345.880   13.188  ?   ?  0.000000 13.18826 
1 1 1    8   -6   32 o  193.823   9.6426  434.192   42.710  434.192   42.710   0.0000   0.0000  193.823   9.6426  ?   ?  0.000000 9.642580 
1 1 1    8   -6   33 o  216.686   7.1747  540.788   35.590  549.188   49.965  532.136   50.708  217.867   10.031  214.387   10.348 3.480515 14.41196 
1 1 1    8   -6   34 o  244.154   7.6063  687.172   42.521  671.143   59.787  703.580   60.487  240.576   10.869  246.366   10.736 -5.790421 15.27682 
1 1 1    8   -6   35 o  150.665   9.2206  263.155   31.695   0.0000   0.0000  263.155   31.695  ?   ?   150.665   9.2206 0.000000 9.220601 
1 1 1    8   -6   36 o  236.633   10.840  650.672   58.647   0.0000   0.0000  650.672   58.647  ?   ?   236.633   10.840 0.000000 10.84000 
1 1 1    8   -6   37 o  185.778   6.8077  398.207   28.944  387.285   40.358  409.775   41.533  182.599   9.6757  187.840   9.6778 -5.240417 13.68498 
1 1 1    8   -6   38 o   77.438   6.6008   69.615   11.606   68.763   16.520   70.446   16.310   76.413   9.6449   77.411   9.3822 -0.9980087 13.45546 
1 1 1    8   -6   39 o   56.393   7.1841   37.318   9.0769   44.446   12.615   29.666   13.071   61.205   9.2814   49.393   11.721 11.81245 14.95065 
1 1 1    8   -6   40 o   81.033   6.4159   76.307   11.821   75.340   16.419   77.347   17.033   79.961   9.1202   80.978   9.3466 -1.016518 13.05900 
1 1 1    8   -6   41 o  123.590   6.2757  177.154   17.722  157.168   24.340  199.703   25.854  115.580   9.2638  130.559   8.6876 -14.97914 12.70009 
1 1 1    8   -6   42 o  182.040   9.7716  391.812   40.629  391.812   40.629   0.0000   0.0000  182.040   9.7716  ?   ?  0.000000 9.771574 
1 1 1    8   -6   43 o   72.670   9.9739   63.774   16.178   63.774   16.178   0.0000   0.0000   72.670   9.9739  ?   ?  0.000000 9.973886 
1 1 1    8   -6   44 o   88.725   6.5735   92.448   13.275  102.458   18.715   82.311   18.834   92.523   8.9344   82.310   10.200 10.21307 13.55928 
1 1 1    8   -6   45 f   44.171   12.963   24.994   13.982   0.0000   0.0000   24.994   13.982  ?   ?    44.171   12.963 0.000000 12.96347 
1 1 1    8   -6   46 o   34.409   13.064   12.273   14.204   0.0000   0.0000   12.273   14.204  ?   ?    34.409   13.064 0.000000 13.06391 
1 1 1    8   -6   47 o   64.536   11.907   53.991   16.967   0.0000   0.0000   53.991   16.967  ?   ?    64.536   11.907 0.000000 11.90668 
1 1 1    8   -6   48 o  117.926   6.9017  166.245   18.576  155.378   24.885  179.923   27.918  111.683   9.8194  119.794   10.265 -8.110367 14.20529 
1 1 1    8   -6   49 o   64.973   8.1664   52.102   11.896   45.195   16.619   59.358   17.034   57.521   12.920   67.260   11.458 -9.739613 17.26867 
1 1 1    8   -6   50 o   70.248   8.0603   61.293   12.746   47.334   15.684   88.441   21.872   58.957   12.012   80.905   12.169 -21.94804 17.09917 
1 1 1    8   -6   51 o   51.228   10.563   35.018   11.992   33.162   13.927   40.342   23.584   48.516   12.459   49.673   17.103 -1.157104 21.15967 
1 1 1    8   -5    0 o  183.707   7.1741  387.701   30.155  363.006   42.255  413.331   43.047  177.519   10.429  189.504   9.9438 -11.98460 14.40997 
1 1 1    8   -5    1 o   65.398   6.3525   49.511   9.4038   50.955   13.155   48.002   13.448   66.043   8.9165   63.989   9.4514 2.054256 12.99356 
1 1 1    8   -5    2 o  502.561   12.611  2902.95  145.172  2811.49  205.081  2994.81  205.529  493.847   18.146  509.797   17.613 -15.94965 25.28787 
1 1 1    8   -5    3 o  552.237   13.573  3504.06  171.826  3480.53  242.760  3527.69  243.239  549.366   19.306  553.096   19.213 -3.729675 27.23708 
1 1 1    8   -5    4 o  175.169   9.8583  353.267   39.428   0.0000   0.0000  353.267   39.428  ?   ?   175.169   9.8583 0.000000 9.858325 
1 1 1    8   -5    5 o  568.046   19.729  3721.85  256.529   0.0000   0.0000  3721.85  256.529  ?   ?   568.046   19.729 0.000000 19.72935 
1 1 1    8   -5    6 o  228.240   10.772  599.350   56.201   0.0000   0.0000  599.350   56.201  ?   ?   228.240   10.772 0.000000 10.77163 
1 1 1    8   -5    7 o  533.644   18.671  3283.41  228.066   0.0000   0.0000  3283.41  228.066  ?   ?   533.644   18.671 0.000000 18.67147 
1 1 1    8   -5    8 o  303.185   8.6787  1055.57   60.258  1018.04   84.674  1094.08   85.771  297.446   12.445  308.400   12.156 -10.95346 17.39676 
1 1 1    8   -5    9 o  451.440   11.428  2341.82  118.177  2359.66  166.418  2323.68  167.846  452.609   16.064  449.104   16.330 3.504822 22.90723 
1 1 1    8   -5   10 o  356.130   9.5686  1456.69   78.048  1455.53  109.706  1457.89  111.060  355.633   13.481  355.904   13.637 -0.2719727 19.17574 
1 1 1    8   -5   11 o  307.566   8.6448  1086.28   60.892  1072.08   85.506  1100.89   86.736  305.267   12.243  309.346   12.255 -4.079010 17.32302 
1 1 1    8   -5   12 o  549.770   13.313  3472.42  167.784  3394.12  236.573  3551.66  237.999  542.553   19.050  555.071   18.730 -12.51782 26.71588 
1 1 1    8   -5   13 f  439.216   11.067  2215.76  111.342  2127.91  156.770  2305.19  158.163  429.934   15.934  447.566   15.438 -17.63199 22.18603 
1 1 1    8   -5   14 o  717.128   16.833  5911.34  276.728  6070.37  390.670  5751.20  392.038  725.365   23.525  705.870   24.263 19.49463 33.79548 
1 1 1    8   -5   15 o  135.203   5.9816  210.001   18.494  202.278   25.717  218.271   26.614  132.530   8.5096  137.693   8.4724 -5.162933 12.00812 
1 1 1    8   -5   16 o  340.664   12.867  1333.72  100.304  1333.72  100.304   0.0000   0.0000  340.664   12.867  ?   ?  0.000000 12.86687 
1 1 1    8   -5   17 o  340.016   12.835  1328.51   99.866  1328.51   99.866   0.0000   0.0000  340.016   12.835  ?   ?  0.000000 12.83507 
1 1 1    8   -5   18 o  584.311   19.765  3928.01  264.377  3928.01  264.377   0.0000   0.0000  584.311   19.765  ?   ?  0.000000 19.76543 
1 1 1    8   -5   19 o  768.342   17.853  6781.69  314.453  6706.06  443.930  6857.85  445.482  762.764   25.423  771.391   25.226 -8.626709 35.81443 
1 1 1    8   -5   20 o  694.465   16.301  5539.07  259.510  5628.83  366.257  5448.57  367.754  699.023   22.887  687.654   23.362 11.36829 32.70480 
1 1 1    8   -5   21 o  821.976   27.017  7799.73  508.406  7799.73  508.406   0.0000   0.0000  821.976   27.017  ?   ?  0.000000 27.01738 
1 1 1    8   -5   22 o  217.086   7.0313  540.996   34.946  567.466   48.903  513.375   49.954  222.197   9.6235  211.272   10.346 10.92426 14.12949 
1 1 1    8   -5   23 o  187.336   9.4811  403.703   40.585   0.0000   0.0000  403.703   40.585  ?   ?   187.336   9.4811 0.000000 9.481141 
1 1 1    8   -5   24 f   85.098   8.4199   83.897   16.211   0.0000   0.0000   83.897   16.211  ?   ?    85.098   8.4199 0.000000 8.419873 
1 1 1    8   -5   25 o  348.736   9.2936  1397.13   74.232  1392.61  104.384  1401.75  105.586  347.786   13.116  348.914   13.224 -1.127411 18.62568 
1 1 1    8   -5   26 o   70.758   5.8807   57.827   9.4528   57.992   13.091   57.648   13.664   70.598   8.2439   70.332   8.6570 0.2665863 11.95429 
1 1 1    8   -5   27 o  356.968   9.4736  1465.25   77.457  1489.95  108.954  1440.02  110.136  359.423   13.246  353.277   13.625 6.145813 19.00235 
1 1 1    8   -5   28 f  271.142   7.9304  845.173   49.240  803.076   68.978  888.916   70.314  263.872   11.430  277.693   11.067 -13.82138 15.91024 
1 1 1    8   -5   29 o  233.757   7.3291  628.269   39.226  580.280   54.807  678.669   56.167  224.242   10.692  242.629   10.120 -18.38672 14.72229 
1 1 1    8   -5   30 o  206.105   6.9749  488.551   32.908  487.968   46.179  489.152   46.908  205.643   9.8240  205.873   9.9687 -0.2296906 13.99595 
1 1 1    8   -5   31 o  179.025   9.3447  370.029   38.218  370.029   38.218   0.0000   0.0000  179.025   9.3447  ?   ?  0.000000 9.344670 
1 1 1    8   -5   32 o  331.835   12.832  1276.73   97.435  1276.73   97.435   0.0000   0.0000  331.835   12.832  ?   ?  0.000000 12.83248 
1 1 1    8   -5   33 o  153.361   6.3934  270.827   22.428  273.319   31.441  268.246   32.002  153.728   8.9606  152.251   9.2120 1.477005 12.85117 
1 1 1    8   -5   34 o  236.166   7.4606  642.781   40.341  612.838   56.529  673.856   57.587  229.919   10.755  241.194   10.440 -11.27466 14.98844 
1 1 1    8   -5   35 f  312.450   8.7970  1127.59   62.948  1192.83   88.510  1060.81   89.542  320.301   12.076  301.697   12.977 18.60422 17.72643 
1 1 1    8   -5   36 o   75.004   9.4086   66.027   15.822   0.0000   0.0000   66.027   15.822  ?   ?    75.004   9.4086 0.000000 9.408595 
1 1 1    8   -5   37 o  220.895   10.509  567.351   53.064   0.0000   0.0000  567.351   53.064  ?   ?   220.895   10.509 0.000000 10.50903 
1 1 1    8   -5   38 o  156.384   6.5316  282.315   23.364  263.551   32.223  303.116   33.927  150.516   9.3854  161.502   9.2017 -10.98685 13.14371 
1 1 1    8   -5   39 f  134.193   6.3518  208.098   19.485  225.440   26.969  189.161   28.181  139.253   8.4885  127.219   9.7370 12.03396 12.91757 
1 1 1    8   -5   40 o  146.691   6.4442  248.964   21.618  245.137   29.837  253.193   31.364  144.910   9.0263  147.186   9.3437 -2.276108 12.99151 
1 1 1    8   -5   41 f   77.914   6.5950   70.761   11.669   75.913   16.328   65.382   16.683   80.157   9.0433   74.037   10.092 6.119194 13.55091 
1 1 1    8   -5   42 o  123.487   6.3945  177.331   18.040  167.196   25.088  188.182   25.960  118.956   9.2731  126.338   9.0228 -7.382042 12.93834 
1 1 1    8   -5   43 o   67.728   10.142   55.561   15.263   55.561   15.263   0.0000   0.0000   67.728   10.142  ?   ?  0.000000 10.14229 
1 1 1    8   -5   44 o   21.413   9.4733  -2.3592   9.1744  -2.3592   9.1744   0.0000   0.0000   21.413   9.4733  ?   ?  0.000000 9.473269 
1 1 1    8   -5   45 o   22.539   9.0197   3.3063   7.0638   19.015   11.634  -5.8656   8.8898   39.031   11.913   19.211   8.8274 19.81976 14.82723 
1 1 1    8   -5   46 o   69.071   7.3036   57.068   11.390   61.654   15.203   51.199   17.196   70.790   9.6165   63.055   12.338 7.734272 15.64290 
1 1 1    8   -5   47 o   64.786   11.993   54.382   17.155   0.0000   0.0000   54.382   17.155  ?   ?    64.786   11.993 0.000000 11.99259 
1 1 1    8   -5   48 o   45.205   14.301   27.942   16.599   0.0000   0.0000   27.942   16.599  ?   ?    45.205   14.301 0.000000 14.30068 
1 1 1    8   -5   49 o   75.531   8.1564   70.087   13.899   69.799   17.104   70.647   23.848   73.909   10.381   70.431   15.215 3.477913 18.41933 
1 1 1    8   -5   50 o   15.115   7.2620  -9.6540   7.3306 -10.8973   7.8698  -1.5033   20.150   15.438   7.4444   30.220   13.653 -14.78204 15.55053 
1 1 1    8   -5   51 o   69.143   8.2236   59.847   12.780   56.451   15.305   67.666   23.224   65.429   10.564   67.014   15.436 -1.585068 18.70453 
1 1 1    8   -4    0 o  941.096   21.895 10216.96  472.359 10177.35  667.858 10256.61  668.177  935.703   31.178  939.389   31.070 -3.685730 44.01650 
1 1 1    8   -4    1 o  702.547   16.735  5678.00  269.527  5486.93  380.573  5870.26  381.767  688.867   24.137  712.737   23.397 -23.86920 33.61533 
1 1 1    8   -4    2 o  215.684   7.5597  534.242   37.321  540.970   52.417  527.326   53.149  216.843   10.576  214.062   10.866 2.781097 15.16365 
1 1 1    8   -4    3 o  368.709   10.032  1561.21   84.719  1483.23  119.615  1639.70  120.008  358.992   14.565  377.549   13.889 -18.55719 20.12572 
1 1 1    8   -4    4 o  512.481   12.757  3015.92  149.874  2843.93  211.712  3188.70  212.197  496.794   18.623  526.228   17.615 -29.43369 25.63360 
1 1 1    8   -4    5 o  1374.81   31.467 21906.68  991.731 21928.23  1402.14 21885.11  1402.89  1367.08   44.801  1365.68   44.871 1.395508 63.40778 
1 1 1    8   -4    6 o  882.128   29.241  9016.81  590.513   0.0000   0.0000  9016.81  590.513  ?   ?   882.128   29.241 0.000000 29.24149 
1 1 1    8   -4    7 o  240.505   11.016  665.365   60.578   0.0000   0.0000  665.365   60.578  ?   ?   240.505   11.016 0.000000 11.01647 
1 1 1    8   -4    8 o  275.145   11.753  870.873   73.962   0.0000   0.0000  870.873   73.962  ?   ?   275.145   11.753 0.000000 11.75309 
1 1 1    8   -4    9 o  610.593   14.677  4285.92  205.445  4296.44  289.890  4275.31  291.201  610.104   20.757  608.570   20.904 1.533325 29.45890 
1 1 1    8   -4   10 o  557.269   13.532  3568.83  172.876  3501.98  243.728  3636.52  245.247  550.950   19.327  561.491   19.081 -10.54163 27.15891 
1 1 1    8   -4   11 o  591.479   14.230  4021.77  192.955  3990.87  272.087  4053.03  273.679  587.989   20.216  592.563   20.176 -4.574951 28.56141 
1 1 1    8   -4   12 o  665.009   15.772  5086.64  240.440  5170.83  339.261  5001.68  340.812  669.005   22.152  657.846   22.633 11.15961 31.66920 
1 1 1    8   -4   13 o  666.961   15.765  5114.96  241.049  5031.53  340.119  5199.15  341.677  660.043   22.511  671.019   22.242 -10.97607 31.64606 
1 1 1    8   -4   14 o  294.118   8.3309  993.098   56.114  902.106   78.680  1087.29   80.053  280.038   12.286  307.562   11.373 -27.52417 16.74218 
1 1 1    8   -4   15 o  486.305   11.996  2714.36  133.730  2747.76  188.406  2680.45  189.848  488.683   16.843  482.615   17.187 6.068024 24.06400 
1 1 1    8   -4   16 o  471.505   11.673  2550.98  126.169  2531.23  177.694  2571.06  179.176  469.134   16.548  472.814   16.556 -3.680054 23.40849 
1 1 1    8   -4   17 o  720.977   16.866  5969.92  278.766  5986.56  393.400  5953.12  395.074  720.885   23.838  718.841   24.008 2.044128 33.83237 
1 1 1    8   -4   18 o  172.798   8.9432  343.349   35.306  343.349   35.306   0.0000   0.0000  172.798   8.9432  ?   ?  0.000000 8.943232 
1 1 1    8   -4   19 o  384.981   14.029  1703.35  123.605  1703.35  123.605   0.0000   0.0000  384.981   14.029  ?   ?  0.000000 14.02889 
1 1 1    8   -4   20 f  515.350   17.729  3054.78  209.141  3054.78  209.141   0.0000   0.0000  515.350   17.729  ?   ?  0.000000 17.72904 
1 1 1    8   -4   21 o  946.541   21.718 10308.50  471.268 10123.39  665.619 10494.57  667.332  935.647   31.075  952.792   30.592 -17.14490 43.60682 
1 1 1    8   -4   22 o  453.756   11.274  2362.76  117.271  2268.80  165.069  2458.52  166.636  444.070   16.242  462.338   15.745 -18.26837 22.62118 
1 1 1    8   -4   23 o  369.173   13.789  1567.55  116.494   0.0000   0.0000  1567.55  116.494  ?   ?   369.173   13.789 0.000000 13.78921 
1 1 1    8   -4   24 o  827.570   27.378  7935.68  518.689   0.0000   0.0000  7935.68  518.689  ?   ?   827.570   27.378 0.000000 27.37798 
1 1 1    8   -4   25 o  315.201   12.401  1143.48   89.434   0.0000   0.0000  1143.48   89.434  ?   ?   315.201   12.401 0.000000 12.40115 
1 1 1    8   -4   26 o   70.036   8.2639   57.084   13.013   57.084   13.013   0.0000   0.0000   70.036   8.2639  ?   ?  0.000000 8.263907 
1 1 1    8   -4   27 o  692.942   16.323  5542.81  259.290  5368.45  365.923  5718.65  367.463  678.990   23.544  701.108   22.894 -22.11798 32.83972 
1 1 1    8   -4   28 o  713.952   16.773  5895.81  274.519  5515.17  387.423  6279.63  389.040  686.519   24.657  733.482   23.166 -46.96326 33.83237 
1 1 1    8   -4   29 o   55.287   6.3290   35.548   7.8772   32.969   10.426   38.977   12.024   52.832   8.9263   57.470   9.4551 -4.637745 13.00299 
1 1 1    8   -4   30 o  169.341   6.5102  329.803   25.226  314.952   35.285  345.329   36.078  165.178   9.3565  173.012   9.1286 -7.834366 13.07197 
1 1 1    8   -4   31 o  370.619   9.7808  1583.21   83.028  1550.90  116.715  1616.32  118.136  365.768   13.945  373.450   13.823 -7.681274 19.63502 
1 1 1    8   -4   32 o  134.850   8.7429  210.251   26.882  210.251   26.882   0.0000   0.0000  134.850   8.7429  ?   ?  0.000000 8.742927 
1 1 1    8   -4   33 o  269.838   11.276  843.317   69.596  843.317   69.596   0.0000   0.0000  269.838   11.276  ?   ?  0.000000 11.27555 
1 1 1    8   -4   34 o   66.846   6.5151   51.871   9.8573   43.159   13.917   60.642   13.964   60.261   10.453   72.021   8.6291 -11.76039 13.55458 
1 1 1    8   -4   35 o  246.434   7.6314  700.308   43.061  646.088   60.227  757.008   61.590  235.876   11.170  255.540   10.536 -19.66383 15.35499 
1 1 1    8   -4   36 o  303.843   8.6353  1066.58   60.087  1060.75   84.122  1072.65   85.858  301.841   12.182  303.460   12.368 -1.619690 17.35990 
1 1 1    8   -4   37 o   47.856   10.857   27.623   11.637   0.0000   0.0000   27.623   11.637  ?   ?    47.856   10.857 0.000000 10.85715 
1 1 1    8   -4   38 o  380.302   14.599  1704.00  127.038   0.0000   0.0000  1704.00  127.038  ?   ?   380.302   14.599 0.000000 14.59862 
1 1 1    8   -4   39 o  222.523   7.3479  572.578   37.432  554.719   52.083  591.658   53.833  218.048   10.450  225.204   10.456 -7.155991 14.78263 
1 1 1    8   -4   40 o  199.878   7.0588  462.503   32.293  463.204   44.820  461.746   46.569  199.103   9.8503  198.628   10.262 0.4752045 14.22459 
1 1 1    8   -4   41 o   39.649   8.7111   19.015   7.7011   19.313   11.013   18.731   10.773   39.966   11.440   39.390   11.326 0.5767517 16.09829 
1 1 1    8   -4   42 o  136.896   9.2689  220.985   28.917  220.985   28.917   0.0000   0.0000  136.896   9.2689  ?   ?  0.000000 9.268864 
1 1 1    8   -4   43 o  138.260   6.4804  222.778   20.483  215.626   28.340  230.600   29.637  134.887   9.2204  139.460   9.3238 -4.573029 13.11295 
1 1 1    8   -4   45 o  117.294   9.0070  165.040   24.034  165.040   24.034   0.0000   0.0000  117.294   9.0070  ?   ?  0.000000 9.007039 
1 1 1    8   -4   46 o   28.682   9.3911   9.7025   7.1167   10.772   11.410   9.0218   9.1046   31.911   11.792   29.113   10.569 2.797897 15.83513 
1 1 1    8   -4   47 o   89.297   7.3210   95.493   14.855   90.038   18.518  105.340   24.880   85.386   9.6283   90.485   12.314 -5.099205 15.63101 
1 1 1    8   -4   48 o   91.918   12.687  110.634   26.021   0.0000   0.0000  110.634   26.021  ?   ?    91.918   12.687 0.000000 12.68651 
1 1 1    8   -4   49 o   30.381   13.293   1.9209   17.610   0.0000   0.0000   1.9209   17.610  ?   ?    30.381   13.293 0.000000 13.29343 
1 1 1    8   -4   50 o   59.904   17.290   56.808   25.058   0.0000   0.0000   56.808   25.058  ?   ?    59.904   17.290 0.000000 17.28967 
1 1 1    8   -4   51 o   30.887   13.927   0.0001   20.852   0.0000   0.0000   0.0001   20.852  ?   ?    30.887   13.927 0.000000 13.92717 
1 1 1    8   -3    0 o  483.024   12.309  2681.04  136.188  2633.55  192.826  2728.31  192.373  478.089   17.624  486.676   17.270 -8.586914 24.67499 
1 1 1    8   -3    1 o  303.139   8.9728  1055.19   62.286  943.936   87.982  1166.97   88.190  286.363   13.440  318.583   12.097 -32.22015 18.08230 
1 1 1    8   -3    2 o  526.936   13.131  3188.48  158.620  3228.17  223.801  3148.43  224.848  529.411   18.469  522.779   18.792 6.632202 26.34846 
1 1 1    8   -3    3 o  457.905   11.746  2408.35  123.197  2326.22  173.778  2491.34  174.678  449.523   16.893  465.281   16.402 -15.75839 23.54614 
1 1 1    8   -3    4 o  505.558   12.666  2936.19  146.681  3015.83  207.270  2856.29  207.608  511.833   17.691  498.029   18.215 13.80429 25.39211 
1 1 1    8   -3    5 o  294.964   8.7059  998.886   58.804  1008.43   82.999  989.271   83.323  296.135   12.253  293.290   12.421 2.844147 17.44716 
1 1 1    8   -3    6 o  832.517   19.444  7975.34  371.079  7958.12  524.414  7992.61  525.159  829.529   27.615  831.332   27.594 -1.802979 39.03903 
1 1 1    8   -3    7 o  696.616   23.527  5601.77  375.176   0.0000   0.0000  5601.77  375.176  ?   ?   696.616   23.527 0.000000 23.52699 
1 1 1    8   -3    8 o  497.558   17.654  2851.35  201.044   0.0000   0.0000  2851.35  201.044  ?   ?   497.558   17.654 0.000000 17.65381 
1 1 1    8   -3    9 o  672.513   22.774  5223.92  350.606   0.0000   0.0000  5223.92  350.606  ?   ?   672.513   22.774 0.000000 22.77435 
1 1 1    8   -3   10 o  132.647   9.0106  202.832   27.237   0.0000   0.0000  202.832   27.237  ?   ?   132.647   9.0106 0.000000 9.010606 
1 1 1    8   -3   11 o  436.144   11.133  2185.67  111.219  2238.35  156.544  2131.97  158.042  440.873   15.513  430.184   16.054 10.68912 22.32459 
1 1 1    8   -3   12 o  500.632   12.345  2879.10  141.677  2776.92  199.530  2983.02  201.205  490.776   17.764  508.764   17.276 -17.98798 24.77975 
1 1 1    8   -3   13 o   99.822   5.8474  114.661   13.322  116.035   18.483  113.174   19.220  100.243   8.1121   98.948   8.5573 1.294083 11.79130 
1 1 1    8   -3   14 o  296.636   8.4266  1010.28   57.245  1006.16   80.280  1014.53   81.649  295.790   11.863  297.006   12.017 -1.215729 16.88611 
1 1 1    8   -3   15 o  310.888   8.6445  1109.54   61.549  1085.76   86.280  1134.17   87.827  307.297   12.272  314.087   12.221 -6.789612 17.31950 
1 1 1    8   -3   16 o  720.448   16.926  5963.74  279.555  6258.94  394.524  5666.05  396.182  736.895   23.384  700.860   24.697 36.03503 34.01106 
1 1 1    8   -3   17 o  554.718   13.383  3531.63  170.189  3570.32  239.847  3492.39  241.530  557.083   18.808  550.925   19.153 6.157776 26.84358 
1 1 1    8   -3   18 o  623.423   14.816  4461.37  211.739  4546.98  298.548  4374.72  300.350  628.597   20.746  616.498   21.284 12.09912 29.72206 
1 1 1    8   -3   19 o  878.005   28.727  8894.40  577.437  8894.40  577.437   0.0000   0.0000  878.005   28.727  ?   ?  0.000000 28.72723 
1 1 1    8   -3   20 o  516.269   17.755  3065.55  209.821  3065.55  209.821   0.0000   0.0000  516.269   17.755  ?   ?  0.000000 17.75501 
1 1 1    8   -3   21 o  592.633   14.138  4032.02  192.075  4013.04  270.739  4051.25  272.540  590.433   20.031  593.235   20.069 -2.802063 28.35534 
1 1 1    8   -3   22 o  388.134   14.306  1732.23  127.078   0.0000   0.0000  1732.23  127.078  ?   ?   388.134   14.306 0.000000 14.30644 
1 1 1    8   -3   23 o  496.836   12.163  2833.77  138.529  2784.99  195.073  2883.41  196.757  491.849   17.328  500.493   17.174 -8.644287 24.39688 
1 1 1    8   -3   24 o  890.081   20.557  9129.26  419.463  9135.21  592.347  9123.28  594.076  887.534   29.153  886.917   29.259 0.6175537 41.30329 
1 1 1    8   -3   25 o  465.120   16.485  2493.54  175.498   0.0000   0.0000  2493.54  175.498  ?   ?   465.120   16.485 0.000000 16.48528 
1 1 1    8   -3   26 o  759.013   25.379  6698.04  440.966   0.0000   0.0000  6698.04  440.966  ?   ?   759.013   25.379 0.000000 25.37860 
1 1 1    8   -3   27 o  528.531   12.850  3215.54  155.697  3130.43  219.355  3301.95  221.033  520.010   18.430  534.183   18.076 -14.17267 25.81456 
1 1 1    8   -3   28 o  143.634   6.1493  237.188   20.201  219.060   27.870  257.256   29.323  137.791   8.8701  149.394   8.5985 -11.60277 12.35367 
1 1 1    8   -3   29 o  171.715   6.5190  339.000   25.615  333.934   35.765  344.335   36.704  170.169   9.2022  172.796   9.3001 -2.626373 13.08331 
1 1 1    8   -3   30 o  556.618   13.491  3579.63  172.148  3486.94  242.637  3673.57  244.279  546.737   19.390  561.384   19.009 -14.64722 27.15309 
1 1 1    8   -3   31 o  598.454   14.432  4148.04  197.991  4191.50  279.202  4104.09  280.809  598.185   20.390  591.692   20.734 6.493103 29.08032 
1 1 1    8   -3   32 o  290.967   8.3589  975.155   55.698  987.099   78.157  962.830   79.396  292.069   11.697  288.369   12.037 3.699036 16.78378 
1 1 1    8   -3   33 o  160.991   9.1473  299.704   33.620  299.704   33.620   0.0000   0.0000  160.991   9.1473  ?   ?  0.000000 9.147336 
1 1 1    8   -3   34 o  113.860   8.6262  150.291   22.348  150.291   22.348   0.0000   0.0000  113.860   8.6262  ?   ?  0.000000 8.626237 
1 1 1    8   -3   35 o   56.595   6.9063   37.404   8.7749   36.251   12.395   38.564   12.425   55.138   10.181   56.968   9.8712 -1.830616 14.18057 
1 1 1    8   -3   36 o  141.868   6.3762  232.043   20.684  217.394   28.933  247.355   29.581  136.857   9.2768  146.096   8.8742 -9.239578 12.83788 
1 1 1    8   -3   37 o  241.413   7.5800  672.753   41.898  627.458   58.264  721.257   60.293  232.236   10.975  249.152   10.580 -16.91595 15.24426 
1 1 1    8   -3   38 o  136.889   9.2538  217.996   28.869   0.0000   0.0000  217.996   28.869  ?   ?   136.889   9.2538 0.000000 9.253835 
1 1 1    8   -3   39 f  290.836   12.255  991.627   81.524   0.0000   0.0000  991.627   81.524  ?   ?   290.836   12.255 0.000000 12.25495 
1 1 1    8   -3   40 o   92.994   6.4668  100.308   13.700   91.796   18.730  110.102   20.091   88.348   9.3918   96.900   9.1531 -8.551369 13.11427 
1 1 1    8   -3   41 o  122.189   8.7572  174.829   24.367  174.829   24.367   0.0000   0.0000  122.189   8.7572  ?   ?  0.000000 8.757204 
1 1 1    8   -3   42 o  208.692   7.2795  507.162   34.773  535.418   48.075  476.160   50.357  213.047   9.8702  200.190   11.015 12.85651 14.79041 
1 1 1    8   -3   43 o  250.945   11.683  756.861   67.028   0.0000   0.0000  756.861   67.028  ?   ?   250.945   11.683 0.000000 11.68348 
1 1 1    8   -3   44 o   20.996   8.3708   2.8162   6.0612  -1.9408   10.560   5.1535   7.4019   23.319   10.246   24.597   9.4084 -1.278118 13.91033 
1 1 1    8   -3   45 o  100.586   9.2764  121.841   21.149  121.841   21.149   0.0000   0.0000  100.586   9.2764  ?   ?  0.000000 9.276361 
1 1 1    8   -3   46 o   44.672   11.327   25.536   11.614   25.536   11.614   0.0000   0.0000   44.672   11.327  ?   ?  0.000000 11.32672 
1 1 1    8   -3   47 o   30.345   10.145   10.966   8.2926   4.1862   10.181   24.334   14.295   26.125   10.692   43.012   13.220 -16.88693 17.00241 
1 1 1    8   -3   48 o   77.155   7.6398   72.000   13.336   66.400   16.889   81.273   21.733   72.461   10.470   78.872   12.431 -6.411507 16.25279 
1 1 1    8   -3   49 o   77.920   14.147   83.418   24.339   0.0000   0.0000   83.418   24.339  ?   ?    77.920   14.147 0.000000 14.14672 
1 1 1    8   -3   50 o   54.868   15.862   45.538   21.075   0.0000   0.0000   45.538   21.075  ?   ?    54.868   15.862 0.000000 15.86209 
1 1 1    8   -3   51 o   62.409   8.8214   49.363   12.269   49.123   14.871   49.873   21.711   60.649   11.105   56.746   16.002 3.903236 19.47799 
1 1 1    8   -2    0 o  273.554   8.5079  859.261   53.289  839.577   75.324  878.984   75.401  270.144   12.194  276.446   11.926 -6.301270 17.05660 
1 1 1    8   -2    1 o  856.572   20.041  8444.89  393.524  8450.98  556.766  8438.81  556.290  854.628   28.458  854.013   28.454 0.6151733 40.24282 
1 1 1    8   -2    2 o  297.653   8.8863  1017.21   60.568  1082.20   85.652  952.205   85.661  306.805   12.202  287.694   13.022 19.11108 17.84580 
1 1 1    8   -2    3 o  403.732   10.742  1871.68   99.334  1840.12  140.009  1903.66  140.955  399.942   15.299  406.813   15.141 -6.871155 21.52435 
1 1 1    8   -2    4 o  896.375   20.862  9246.83  428.696  9303.02  605.783  9190.46  606.755  896.825   29.505  891.314   29.737 5.511108 41.89075 
1 1 1    8   -2    5 o  1122.73   25.783 14537.58  663.605 13899.22  938.259 15176.54  938.699  1093.46   37.485  1143.33   35.859 -49.86719 51.87479 
1 1 1    8   -2    6 o  927.406   21.503  9901.74  457.161  9856.79  646.285  9946.75  646.763  922.743   30.595  926.984   30.476 -4.241089 43.18386 
1 1 1    8   -2    7 o  598.049   14.486  4108.14  198.599  4130.83  280.487  4085.34  281.237  598.734   20.465  595.398   20.636 3.335876 29.06321 
1 1 1    8   -2    8 f   48.718   6.3513   27.678   6.9247   21.301   9.6881   34.338   9.9013   42.243   10.134   54.099   8.2440 -11.85603 13.06403 
1 1 1    8   -2    9 o  533.093   18.674  3274.51  227.861   0.0000   0.0000  3274.51  227.861  ?   ?   533.093   18.674 0.000000 18.67402 
1 1 1    8   -2   10 o  315.541   12.727  1145.51   91.876   0.0000   0.0000  1145.51   91.876  ?   ?   315.541   12.727 0.000000 12.72743 
1 1 1    8   -2   11 o  676.443   22.896  5289.22  354.540   0.0000   0.0000  5289.22  354.540  ?   ?   676.443   22.896 0.000000 22.89608 
1 1 1    8   -2   12 o  221.693   7.3069  564.396   37.084  552.705   51.816  576.671   53.097  219.174   10.342  223.883   10.374 -4.709152 14.64816 
1 1 1    8   -2   13 o  478.884   11.907  2633.91  130.722  2544.56  183.979  2725.01  185.773  469.884   17.108  486.344   16.687 -16.45963 23.89876 
1 1 1    8   -2   14 o  209.370   7.0395  503.341   33.739  481.815   47.061  526.106   48.397  204.646   10.062  213.879   9.8976 -9.233002 14.11411 
1 1 1    8   -2   15 o  856.623   19.890  8447.00  390.592  8688.19  551.425  8204.13  553.341  866.576   27.793  841.800   28.716 24.77582 39.96339 
1 1 1    8   -2   16 o  311.239   8.6776  1111.95   61.854  1157.82   86.656  1064.30   88.317  317.399   11.931  304.236   12.691 13.16367 17.41837 
1 1 1    8   -2   17 o  706.582   16.565  5734.42  268.320  5672.25  378.428  5797.27  380.504  701.613   23.562  709.331   23.432 -7.718323 33.22946 
1 1 1    8   -2   18 o  289.065   11.535  960.154   76.285  960.154   76.285   0.0000   0.0000  289.065   11.535  ?   ?  0.000000 11.53503 
1 1 1    8   -2   19 o  567.466   13.599  3695.59  176.907  3579.55  249.169  3813.55  251.213  557.783   19.516  575.797   19.058 -18.01398 27.27798 
1 1 1    8   -2   20 o  765.588   25.253  6755.75  442.608  6755.75  442.608   0.0000   0.0000  765.588   25.253  ?   ?  0.000000 25.25335 
1 1 1    8   -2   22 o  1143.96   26.097 15088.58  684.397 14960.18  966.772 15217.56  968.999  1135.07   37.204  1144.90   36.968 -9.825195 52.44786 
1 1 1    8   -2   23 o  764.299   17.803  6717.26  311.931  6710.28  440.144  6724.31  442.138  762.261   25.223  763.038   25.311 -0.7769775 35.73294 
1 1 1    8   -2   24 o  402.798   10.326  1863.35   95.272  1858.58  133.881  1868.24  135.605  401.894   14.556  402.922   14.706 -1.027771 20.69107 
1 1 1    8   -2   25 o  557.667   13.406  3574.56  171.382  3411.37  241.416  3740.35  243.338  543.626   19.403  569.413   18.667 -25.78717 26.92430 
1 1 1    8   -2   26 o  579.884   19.888  3889.29  263.991   0.0000   0.0000  3889.29  263.991  ?   ?   579.884   19.888 0.000000 19.88804 
1 1 1    8   -2   27 o  220.531   10.283  560.137   51.842   0.0000   0.0000  560.137   51.842  ?   ?   220.531   10.283 0.000000 10.28275 
1 1 1    8   -2   28 o  107.548   6.0572  133.148   14.874  139.687   20.509  125.894   21.602  109.977   8.1937  104.272   9.1291 5.704956 12.26692 
1 1 1    8   -2   29 o  523.683   12.812  3162.42  153.805  3189.82  216.620  3134.57  218.417  524.099   18.057  519.417   18.372 4.682251 25.75986 
1 1 1    8   -2   30 o   57.603   6.7068   38.619   8.6909   39.400   12.291   37.839   12.290   57.749   9.6230   56.532   9.8408 1.217159 13.76384 
1 1 1    8   -2   31 o  288.211   8.2953  956.139   54.751  977.791   76.688  933.629   78.193  290.894   11.523  284.135   12.032 6.759186 16.65938 
1 1 1    8   -2   32 o  276.611   8.1238  881.088   51.459  911.857   72.092  849.127   73.475  280.820   11.221  270.833   11.863 9.987335 16.32915 
1 1 1    8   -2   33 o  341.179   9.2570  1342.84   72.335  1308.77  101.491  1378.02  103.123  335.705   13.214  344.529   13.080 -8.824005 18.59289 
1 1 1    8   -2   34 o  289.199   11.773  970.342   77.887  970.342   77.887   0.0000   0.0000  289.199   11.773  ?   ?  0.000000 11.77275 
1 1 1    8   -2   35 o  218.960   10.136  555.507   50.738  555.507   50.738   0.0000   0.0000  218.960   10.136  ?   ?  0.000000 10.13555 
1 1 1    8   -2   36 o  179.376   6.7178  370.871   27.575  360.319   38.317  382.207   39.716  176.306   9.5156  181.584   9.5746 -5.278198 13.49890 
1 1 1    8   -2   37 o  201.955   7.0025  470.463   32.371  426.107   44.967  518.172   46.636  191.480   10.282  211.373   9.6499 -19.89302 14.10092 
1 1 1    8   -2   38 o  132.661   6.2737  203.132   19.025  192.321   26.186  215.220   27.689  128.610   8.9372  136.087   8.9246 -7.477646 12.63024 
1 1 1    8   -2   39 o   27.274   10.772   4.8926   9.9480   0.0000   0.0000   4.8926   9.9480  ?   ?    27.274   10.772 0.000000 10.77184 
1 1 1    8   -2   41 o  261.960   8.0336  798.172   48.187  816.152   66.865  778.744   69.505  263.166   11.108  256.572   11.849 6.594482 16.24183 
1 1 1    8   -2   42 o  165.171   9.8488  322.075   37.123   0.0000   0.0000  322.075   37.123  ?   ?   165.171   9.8488 0.000000 9.848802 
1 1 1    8   -2   43 o   94.851   6.3910  104.996   13.816  100.041   19.159  110.363   19.941   91.689   9.2408   96.383   9.1339 -4.694145 12.99311 
1 1 1    8   -2   44 o  147.214   6.6250  253.402   22.301  233.851   30.684  275.292   32.467  139.884   9.6274  151.985   9.3640 -12.10051 13.43023 
1 1 1    8   -2   45 o   58.521   8.3303   41.319   10.860   42.247   13.320   39.477   18.758   58.455   10.317   54.850   14.644 3.605373 17.91300 
1 1 1    8   -2   46 o   74.671   7.1943   66.428   12.163   70.007   15.575   60.834   19.473   75.821   9.1451   68.728   12.831 7.093216 15.75656 
1 1 1    8   -2   47 o   99.296   8.9974  120.246   20.259  120.246   20.259   0.0000   0.0000   99.296   8.9974  ?   ?  0.000000 8.997375 
1 1 1    8   -2   48 o   77.223   7.1544   71.641   12.521   49.656   15.981  106.596   20.151   61.817   11.706   92.720   9.6199 -30.90268 15.15137 
1 1 1    8   -2   49 o   32.727   10.382   13.522   8.7434   10.421   10.968   18.928   14.483   30.828   11.528   38.312   13.391 -7.484089 17.66969 
1 1 1    8   -2   50 o   83.312   7.7295   85.142   14.594   74.661   17.400  110.006   26.801   76.171   10.223   89.307   13.513 -13.13541 16.94397 
1 1 1    8   -2   51 o   27.538   12.821  -8.7566   19.685   0.0000   0.0000  -8.7566   19.685  ?   ?    27.538   12.821 0.000000 12.82113 
1 1 1    8   -1    0 o  1018.47   23.554 11957.85  549.941 11775.08  777.359 12140.96  778.109  1007.09   33.718  1022.82   33.229 -15.72992 47.34015 
1 1 1    8   -1    1 f  360.965   9.9881  1496.05   82.571  1474.17  116.662  1518.01  116.884  357.994   14.244  363.302   14.061 -5.308746 20.01473 
1 1 1    8   -1    2 o  457.540   11.796  2404.17  123.622  2378.33  175.010  2429.91  174.647  454.619   16.822  459.552   16.605 -4.933197 23.63675 
1 1 1    8   -1    3 o  451.485   11.677  2340.82  120.753  2466.52  170.787  2215.16  170.754  463.074   16.113  438.724   17.010 24.35019 23.42980 
1 1 1    8   -1    4 o  717.141   17.017  5909.80  279.757  5510.35  395.176  6311.11  396.099  691.033   24.987  739.901   23.382 -48.86725 34.22043 
1 1 1    8   -1    5 o  535.623   13.274  3293.50  162.993  3324.08  230.029  3262.66  230.989  537.375   18.701  532.350   18.958 5.025085 26.62956 
1 1 1    8   -1    6 o  579.316   14.120  3853.68  187.524  3612.06  264.950  4096.20  265.449  559.914   20.677  596.479   19.439 -36.56458 28.37966 
1 1 1    8   -1    7 o  1032.60   23.801 12286.33  563.415 12261.52  796.523 12311.17  797.056  1028.26   33.837  1030.36   33.790 -2.098389 47.81949 
1 1 1    8   -1    8 o  647.778   15.522  4821.27  230.503  4896.16  325.569  4746.00  326.394  651.669   21.824  641.517   22.228 10.15186 31.15032 
1 1 1    8   -1    9 o  1063.65   24.460 13052.16  596.432 12558.70  843.028 13546.68  843.936  1039.09   35.443  1079.80   34.136 -40.70691 49.20819 
1 1 1    8   -1   10 o  271.720   11.729  849.266   72.887   0.0000   0.0000  849.266   72.887  ?   ?   271.720   11.729 0.000000 11.72883 
1 1 1    8   -1   11 o  656.659   22.316  4981.96  335.447   0.0000   0.0000  4981.96  335.447  ?   ?   656.659   22.316 0.000000 22.31600 
1 1 1    8   -1   12 o  609.569   20.900  4291.11  291.621   0.0000   0.0000  4291.11  291.621  ?   ?   609.569   20.900 0.000000 20.89967 
1 1 1    8   -1   13 o  570.870   13.797  3745.72  180.555  3620.81  254.384  3872.52  256.315  560.107   19.843  579.373   19.325 -19.26636 27.69849 
1 1 1    8   -1   14 o  246.405   7.6588  697.149   43.210  693.890   60.330  700.581   61.915  245.621   10.740  246.786   10.972 -1.165344 15.35356 
1 1 1    8   -1   15 o  122.480   6.0129  172.434   16.831  180.292   23.292  163.847   24.349  125.103   8.1662  119.168   8.9790 5.935295 12.13713 
1 1 1    8   -1   16 o  332.038   9.0669  1265.61   68.950  1274.20   96.594  1256.69   98.454  332.924   12.679  330.600   13.016 2.324066 18.17107 
1 1 1    8   -1   17 o  1124.17   36.548 14650.47  940.632 14650.47  940.632   0.0000   0.0000  1124.17   36.548  ?   ?  0.000000 36.54827 
1 1 1    8   -1   18 o  766.202   17.851  6743.81  313.557  6740.12  442.269  6747.54  444.613  764.744   25.262  765.146   25.383 -0.4017334 35.81141 
1 1 1    8   -1   19 o  301.384   8.4349  1042.45   58.220  1018.32   81.406  1067.71   83.298  297.682   11.953  304.828   11.943 -7.145325 16.89738 
1 1 1    8   -1   20 o  140.208   8.7957  226.335   28.129   0.0000   0.0000  226.335   28.129  ?   ?   140.208   8.7957 0.000000 8.795676 
1 1 1    8   -1   21 o  353.800   13.177  1438.67  106.690  1438.67  106.690   0.0000   0.0000  353.800   13.177  ?   ?  0.000000 13.17732 
1 1 1    8   -1   22 o  708.029   23.505  5779.43  380.990  5779.43  380.990   0.0000   0.0000  708.029   23.505  ?   ?  0.000000 23.50531 
1 1 1    8   -1   23 o  618.928   20.819  4414.82  294.979  4414.82  294.979   0.0000   0.0000  618.928   20.819  ?   ?  0.000000 20.81947 
1 1 1    8   -1   24 o  515.155   12.496  3047.60  147.568  2824.80  207.553  3275.37  209.852  495.101   18.318  533.340   17.186 -38.23938 25.11818 
1 1 1    8   -1   25 o  710.160   16.627  5804.90  270.682  5598.26  381.732  6013.87  383.882  695.440   23.980  721.029   23.255 -25.58899 33.40405 
1 1 1    8   -1   26 o  652.017   15.407  4895.61  230.285  4716.27  324.600  5077.35  326.755  637.988   22.228  662.199   21.553 -24.21088 30.96175 
1 1 1    8   -1   27 o  850.419   28.388  8463.95  552.669   0.0000   0.0000  8463.95  552.669  ?   ?   850.419   28.388 0.000000 28.38849 
1 1 1    8   -1   28 o  321.390   12.674  1191.56   93.194   0.0000   0.0000  1191.56   93.194  ?   ?   321.390   12.674 0.000000 12.67384 
1 1 1    8   -1   29 o  354.500   13.556  1452.16  109.961   0.0000   0.0000  1452.16  109.961  ?   ?   354.500   13.556 0.000000 13.55576 
1 1 1    8   -1   30 o  276.228   8.0769  877.775   51.091  890.166   71.423  864.791   73.114  277.702   11.242  273.633   11.683 4.069763 16.21332 
1 1 1    8   -1   31 o  427.407   10.884  2107.39  106.553  2057.00  149.680  2159.16  151.719  420.864   15.541  431.263   15.371 -10.39883 21.85799 
1 1 1    8   -1   32 o  154.638   6.4147  275.206   22.691  288.286   31.685  261.437   32.509  158.004   8.7822  150.347   9.4805 7.656494 12.92307 
1 1 1    8   -1   33 o  198.416   6.9220  453.231   31.437  462.443   43.766  443.412   45.186  200.029   9.5720  195.768   10.103 4.261597 13.91706 
1 1 1    8   -1   34 o  211.254   7.1145  514.074   34.405  516.624   47.886  511.354   49.465  211.289   9.9140  210.127   10.300 1.162094 14.29618 
1 1 1    8   -1   35 o   71.586   6.3292   59.393   10.280   56.456   14.317   62.517   14.769   69.335   9.2370   73.061   9.0086 -3.726463 12.90260 
1 1 1    8   -1   36 o  179.279   9.3628  372.386   38.346  372.386   38.346   0.0000   0.0000  179.279   9.3628  ?   ?  0.000000 9.362761 
1 1 1    8   -1   37 o   60.164   10.006   43.009   13.316   43.009   13.316   0.0000   0.0000   60.164   10.006  ?   ?  0.000000 10.00611 
1 1 1    8   -1   38 o  100.033   6.2590  115.684   14.281  117.359   19.773  113.856   20.649  100.368   8.6786   98.743   9.2292 1.625137 12.66870 
1 1 1    8   -1   39 o  189.469   6.8695  414.678   29.788  380.241   40.906  453.560   43.465  180.659   9.9150  197.442   9.6320 -16.78300 13.82322 
1 1 1    8   -1   40 o  173.567   6.7481  348.470   26.799  368.054   36.934  326.695   38.946  177.735   9.0950  167.065   10.218 10.66985 13.67920 
1 1 1    8   -1   41 o  167.614   9.8352  329.706   37.625   0.0000   0.0000  329.706   37.625  ?   ?   167.614   9.8352 0.000000 9.835207 
1 1 1    8   -1   42 o  122.451   6.3945  174.241   17.888  180.775   24.658  166.982   25.990  124.014   8.7290  118.848   9.6215 5.166405 12.99111 
1 1 1    8   -1   43 o   64.164   6.9556   48.486   10.068   55.361   14.168   41.472   14.309   67.933   9.3448   58.080   11.152 9.852722 14.54991 
1 1 1    8   -1   44 o  113.115   6.4130  149.589   16.561  153.446   22.575  145.094   24.371  113.632   8.7330  109.994   9.7664 3.638397 13.10150 
1 1 1    8   -1   45 o   72.741   7.6406   63.007   12.551   59.433   15.909   68.899   20.425   69.597   10.280   73.958   12.492 -4.360306 16.17801 
1 1 1    8   -1   46 o  100.488   6.7332  119.333   15.421  116.749   20.080  123.049   24.078   98.234   9.0173   99.839   10.686 -1.605080 13.98235 
1 1 1    8   -1   47 o  107.952   6.8444  138.442   16.851  109.623   21.617  183.075   26.902   94.014   10.193  122.131   9.6880 -28.11665 14.06247 
1 1 1    8   -1   48 o   47.846   10.782   29.563   11.543   29.563   11.543   0.0000   0.0000   47.846   10.782  ?   ?  0.000000 10.78248 
1 1 1    8   -1   49 o   61.140   10.010   47.507   13.544   47.507   13.544   0.0000   0.0000   61.140   10.010  ?   ?  0.000000 10.00953 
1 1 1    8   -1   50 o   26.761   10.103   7.4955   8.4665   7.9335   10.021   6.4033   15.826   28.122   10.897   30.885   13.038 -2.763012 16.99246 
1 1 1    8   -1   51 o   45.266   10.627   27.359   10.838   14.800   12.813   58.933   20.316   34.230   12.521   63.900   14.233 -29.67038 18.95712 
1 1 1    8    0    0 f  690.974   16.513  5487.25  261.567  5223.16  369.841  5751.53  369.982  672.718   24.020  706.185   22.884 -33.46710 33.17633 
1 1 1    8    0    1 o  363.322   10.032  1515.59   83.476  1486.12  117.739  1545.38  118.368  359.454   14.317  366.579   14.112 -7.125488 20.10255 
1 1 1    8    0    2 o  193.191   7.3152  428.616   32.339  423.851   45.625  433.427   45.844  191.925   10.409  194.092   10.341 -2.167145 14.67222 
1 1 1    8    0    3 o  1064.53   24.546 13055.71  599.027 12736.33  847.305 13374.86  846.999  1048.01   35.318  1074.29   34.437 -26.28149 49.32810 
1 1 1    8    0    4 o  717.785   17.071  5919.97  280.906  5840.01  397.316  5999.88  397.205  711.606   24.392  721.352   24.053 -9.746094 34.25661 
1 1 1    8    0    5 o  637.253   15.374  4664.00  224.598  4634.95  317.208  4693.20  318.052  634.250   21.849  638.240   21.770 -3.989929 30.84317 
1 1 1    8    0    6 o  126.231   6.5165  183.196   18.794  204.819   26.376  160.896   26.785  133.351   8.6752  118.006   9.9952 15.34463 13.23489 
1 1 1    8    0    7 o  931.634   21.611  9990.36  461.547 10175.81  652.437  9804.59  653.014  937.846   30.387  920.390   30.994 17.45557 43.40443 
1 1 1    8    0    8 o  1025.68   23.644 12123.07  555.937 11861.83  785.898 12384.72  786.531  1011.16   33.952  1033.49   33.241 -22.32568 47.51527 
1 1 1    8    0    9 o  320.748   9.1180  1181.20   66.977  1173.07   94.328  1189.48   95.116  319.371   12.910  321.599   12.928 -2.228027 18.27039 
1 1 1    8    0   10 o  542.947   13.367  3386.02  166.382  3592.77  234.839  3177.64  235.763  558.462   18.368  524.982   19.624 33.48029 26.87954 
1 1 1    8    0   11 f  436.083   11.208  2184.90  111.952  2165.43  157.786  2204.64  158.868  433.616   15.900  437.535   15.865 -3.918823 22.46145 
1 1 1    8    0   12 o  551.720   19.217  3511.81  242.683   0.0000   0.0000  3511.81  242.683  ?   ?   551.720   19.217 0.000000 19.21698 
1 1 1    8    0   13 o  565.787   19.614  3694.24  254.012   0.0000   0.0000  3694.24  254.012  ?   ?   565.787   19.614 0.000000 19.61368 
1 1 1    8    0   14 o  328.634   13.018  1242.72   97.881   0.0000   0.0000  1242.72   97.881  ?   ?   328.634   13.018 0.000000 13.01808 
1 1 1    8    0   15 o  585.861   14.084  3943.44  189.149  3850.18  266.285  4038.43  268.727  577.841   20.133  591.868   19.834 -14.02612 28.26126 
1 1 1    8    0   16 o  521.470   12.769  3121.82  152.643  3132.74  214.647  3110.65  217.114  521.674   17.975  519.795   18.249 1.878174 25.61486 
1 1 1    8    0   17 o  343.289   12.992  1354.52  102.058  1354.52  102.058   0.0000   0.0000  343.289   12.992  ?   ?  0.000000 12.99195 
1 1 1    8    0   18 f  257.772   7.7861  762.641   45.958  821.746   64.018  699.791   66.015  267.447   10.462  246.693   11.707 20.75465 15.70012 
1 1 1    8    0   19 o  768.464   25.509  6805.70  448.765   0.0000   0.0000  6805.70  448.765  ?   ?   768.464   25.509 0.000000 25.50933 
1 1 1    8    0   20 o   77.577   5.6634   69.364   10.002   64.099   13.644   75.482   14.707   74.320   8.1411   80.731   8.0542 -6.411507 11.45199 
1 1 1    8    0   21 o  220.365   7.1033  557.403   35.837  559.956   49.728  554.645   51.692  220.725   9.8525  219.646   10.295 1.079041 14.24961 
1 1 1    8    0   22 o  450.398   11.225  2327.70  115.900  2255.47  162.662  2402.19  165.180  442.819   16.050  457.038   15.789 -14.21881 22.51461 
1 1 1    8    0   23 o  636.870   21.358  4675.36  311.377  4675.36  311.377   0.0000   0.0000  636.870   21.358  ?   ?  0.000000 21.35755 
1 1 1    8    0   24 o  563.026   19.164  3653.57  246.995  3653.57  246.995   0.0000   0.0000  563.026   19.164  ?   ?  0.000000 19.16433 
1 1 1    8    0   25 o  390.810   10.069  1754.48   90.138  1640.99  126.291  1872.34  128.693  377.485   14.622  403.337   13.939 -25.85226 20.20138 
1 1 1    8    0   26 o  1036.43   23.833 12448.99  566.260 12142.75  799.524 12757.22  802.108  1017.08   34.340  1043.05   33.589 -25.97223 48.03600 
1 1 1    8    0   27 o  145.800   6.2700  244.345   20.908  262.597   28.764  223.899   30.443  151.001   8.3418  139.277   9.5934 11.72404 12.71297 
1 1 1    8    0   28 o  275.888   8.0429  874.885   50.814  852.562   70.880  898.490   72.885  271.957   11.394  279.196   11.412 -7.239136 16.12618 
1 1 1    8    0   29 o   60.401   9.4424   42.949   12.647   0.0000   0.0000   42.949   12.647  ?   ?    60.401   9.4424 0.000000 9.442397 
1 1 1    8    0   30 o  177.138   9.5512  362.098   38.642   0.0000   0.0000  362.098   38.642  ?   ?   177.138   9.5512 0.000000 9.551173 
1 1 1    8    0   31 o  454.890   11.451  2388.52  119.319  2382.35  167.645  2394.84  169.862  452.731   16.179  453.850   16.353 -1.119080 23.00381 
1 1 1    8    0   32 o  206.230   7.0587  489.442   33.322  531.798   46.462  444.582   47.816  214.646   9.4656  196.025   10.681 18.62138 14.27162 
1 1 1    8    0   33 o  290.417   8.3467  971.994   55.512  932.993   77.455  1013.18   79.600  283.725   11.935  295.732   11.765 -12.00751 16.75877 
1 1 1    8    0   34 o  183.562   6.7683  388.079   28.433  389.448   39.569  386.618   40.883  183.473   9.4394  182.739   9.7950 0.7344971 13.60311 
1 1 1    8    0   35 o   54.680   6.8339   34.935   8.3798   33.656   11.683   36.290   12.026   53.122   9.9594   55.230   9.8603 -2.107582 14.01481 
1 1 1    8    0   36 o  248.371   7.6931  711.622   43.750  698.944   60.787  725.247   63.017  245.378   10.833  249.904   11.027 -4.526642 15.45796 
1 1 1    8    0   37 o  363.299   13.754  1544.72  114.342  1544.72  114.342   0.0000   0.0000  363.299   13.754  ?   ?  0.000000 13.75401 
1 1 1    8    0   38 o  212.702   10.022  525.947   48.730  525.947   48.730   0.0000   0.0000  212.702   10.022  ?   ?  0.000000 10.02185 
1 1 1    8    0   39 o  125.477   8.7206  183.201   24.929  183.201   24.929   0.0000   0.0000  125.477   8.7206  ?   ?  0.000000 8.720601 
1 1 1    8    0   40 o   30.023   8.6754   10.688   6.3055   9.7217   8.5165   11.860   9.3806   30.065   10.280   32.591   10.787 -2.526402 14.90114 
1 1 1    8    0   41 o  172.396   10.008  349.013   39.384   0.0000   0.0000  349.013   39.384  ?   ?   172.396   10.008 0.000000 10.00844 
1 1 1    8    0   42 o  130.296   9.5982  200.477   28.468   0.0000   0.0000  200.477   28.468  ?   ?   130.296   9.5982 0.000000 9.598188 
1 1 1    8    0   43 o   61.160   7.4582   44.279   10.241   50.230   14.532   38.408   14.434   64.388   10.184   55.686   11.680 8.701893 15.49625 
1 1 1    8    0   44 o   71.356   7.6594   60.395   12.333   48.653   15.681   79.437   19.970   62.700   11.326   80.601   11.103 -17.90063 15.86051 
1 1 1    8    0   45 o  101.464   6.7699  121.149   15.657  118.926   20.585  124.200   24.115   99.483   9.1280  100.902   10.583 -1.418564 13.97542 
1 1 1    8    0   46 o   61.749   8.2517   46.155   11.389   35.691   14.178   65.189   19.122   52.691   12.006   71.659   12.069 -18.96832 17.02332 
1 1 1    8    0   47 o   61.353   8.2879   45.889   11.359   51.284   14.140   36.071   19.073   64.126   9.9400   51.284   15.165 12.84206 18.13198 
1 1 1    8    0   48 o   93.555   7.0600  104.726   15.030   97.465   19.210  116.187   24.135   88.686   9.6016   95.651   11.220 -6.965218 14.76719 
1 1 1    8    0   49 o   31.906   11.349   12.058   10.438   12.058   10.438   0.0000   0.0000   31.906   11.349  ?   ?  0.000000 11.34945 
1 1 1    8    0   50 o   30.590   11.166   10.958   10.182   10.958   10.182   0.0000   0.0000   30.590   11.166  ?   ?  0.000000 11.16630 
1 1 1    8    0   51 o   74.960   7.5998   69.157   12.879   64.286   16.022   78.053   21.651   70.373   10.231   75.085   13.052 -4.711128 16.58388 
1 1 1    8    1    0 o  551.320   13.631  3490.17  172.281  3419.61  243.709  3560.65  243.577  544.865   19.543  556.056   19.137 -11.19189 27.35203 
1 1 1    8    1    1 o  673.368   16.142  5209.34  249.175  5440.00  352.388  4978.69  352.385  687.016   22.405  657.037   23.433 29.97919 32.42010 
1 1 1    8    1    2 o  980.061   22.711 11058.17  510.267 11384.63  721.283 10731.09  721.971  991.852   31.763  962.638   32.764 29.21362 45.63255 
1 1 1    8    1    3 o  390.263   10.513  1748.64   93.970  1756.72  132.689  1740.50  133.099  390.848   14.836  389.027   14.952 1.820496 21.06366 
1 1 1    8    1    4 o  751.879   17.784  6496.80  306.535  6523.80  433.611  6469.82  433.402  752.040   25.187  748.901   25.281 3.138611 35.68603 
1 1 1    8    1    5 o  454.687   11.740  2374.00  122.268  2345.55  172.968  2402.40  172.856  451.530   16.739  456.998   16.527 -5.467987 23.52304 
1 1 1    8    1    6 o  149.906   6.8011  258.207   23.311  243.178   32.720  273.699   33.220  145.260   9.8846  154.179   9.4442 -8.919205 13.67106 
1 1 1    8    1    7 o  512.212   12.780  3011.59  150.071  2814.62  211.633  3210.81  212.836  494.420   18.706  528.250   17.600 -33.82941 25.68388 
1 1 1    8    1    8 f  1010.51   23.302 11764.35  539.795 11108.18  762.998 12421.85  763.773  978.525   34.066  1035.48   32.215 -56.95612 46.88533 
1 1 1    8    1    9 o  595.068   14.433  4067.54  196.893  3944.28  278.086  4191.45  278.812  584.950   20.771  603.114   20.194 -18.16376 28.96942 
1 1 1    8    1   10 o  362.842   9.8758  1511.86   82.070  1519.15  115.602  1504.44  116.533  363.387   13.903  361.603   14.085 1.783569 19.79056 
1 1 1    8    1   11 o  337.742   9.4036  1310.04   72.737  1324.53  102.372  1295.27  103.366  339.289   13.187  335.487   13.467 3.801727 18.84846 
1 1 1    8    1   12 o  532.995   13.105  3264.29  160.127  3131.12  225.776  3399.08  227.139  520.972   18.936  542.953   18.275 -21.98035 26.31602 
1 1 1    8    1   13 o  320.247   12.884  1180.32   94.394   0.0000   0.0000  1180.32   94.394  ?   ?   320.247   12.884 0.000000 12.88383 
1 1 1    8    1   14 o  904.318   29.967  9500.66  620.393   0.0000   0.0000  9500.66  620.393  ?   ?   904.318   29.967 0.000000 29.96722 
1 1 1    8    1   15 o  564.951   19.560  3679.55  252.946   0.0000   0.0000  3679.55  252.946  ?   ?   564.951   19.560 0.000000 19.56021 
1 1 1    8    1   16 o  263.799   11.075  800.013   66.829  800.013   66.829   0.0000   0.0000  263.799   11.075  ?   ?  0.000000 11.07538 
1 1 1    8    1   17 o  319.250   8.8883  1169.88   64.987  1206.89   90.690  1130.81   93.171  324.065   12.229  313.616   12.988 10.44977 17.83917 
1 1 1    8    1   18 o  390.726   14.557  1754.91  130.159   0.0000   0.0000  1754.91  130.159  ?   ?   390.726   14.557 0.000000 14.55665 
1 1 1    8    1   19 o  349.014   9.3305  1398.03   74.586  1345.31  104.174  1453.49  106.837  342.130   13.308  355.653   13.126 -13.52277 18.69199 
1 1 1    8    1   20 o  620.333   14.769  4417.54  210.032  4438.24  295.520  4396.42  298.565  620.977   20.789  618.002   21.105 2.975098 29.62417 
1 1 1    8    1   21 o  944.177   21.642 10254.71  468.441  9972.12  660.876 10540.06  664.087  928.816   31.082  955.108   30.369 -26.29156 43.45479 
1 1 1    8    1   22 o  1026.09   23.494 12124.81  552.633 12023.97  780.012 12226.45  783.080  1018.84   33.442  1027.44   33.291 -8.599731 47.18710 
1 1 1    8    1   23 o  353.877   9.3960  1437.68   76.157  1402.19  106.346  1475.04  109.113  349.199   13.309  358.167   13.312 -8.968048 18.82396 
1 1 1    8    1   24 f  1284.76   41.994 19338.44  1235.17 19338.44  1235.17   0.0000   0.0000  1284.76   41.994  ?   ?  0.000000 41.99407 
1 1 1    8    1   25 o  699.632   23.339  5662.91  373.797  5662.91  373.797   0.0000   0.0000  699.632   23.339  ?   ?  0.000000 23.33862 
1 1 1    8    1   26 o  501.731   12.311  2894.02  141.598  2855.07  198.889  2934.06  201.639  497.293   17.473  504.134   17.474 -6.840668 24.71130 
1 1 1    8    1   27 o  450.069   11.243  2329.09  116.001  2206.45  162.754  2455.72  165.379  437.015   16.274  461.203   15.665 -24.18826 22.58815 
1 1 1    8    1   28 o  767.626   18.017  6820.97  317.046  6818.15  446.991  6823.83  449.763  763.275   25.582  763.500   25.733 -0.2247314 36.28550 
1 1 1    8    1   29 o  484.142   11.991  2700.76  133.088  2660.92  186.909  2741.74  189.548  478.991   17.049  486.225   17.032 -7.234375 24.09852 
1 1 1    8    1   30 o  142.963   9.1081  236.047   29.695   0.0000   0.0000  236.047   29.695  ?   ?   142.963   9.1081 0.000000 9.108145 
1 1 1    8    1   31 o  469.622   16.892  2566.51  181.558   0.0000   0.0000  2566.51  181.558  ?   ?   469.622   16.892 0.000000 16.89180 
1 1 1    8    1   32 o  237.099   7.4793  647.048   40.602  632.627   56.335  662.635   58.570  233.960   10.531  239.424   10.698 -5.464020 15.01132 
1 1 1    8    1   33 o  266.122   7.9614  815.899   48.516  811.664   67.502  820.424   69.778  264.788   11.145  266.140   11.464 -1.351563 15.98862 
1 1 1    8    1   34 o  226.340   7.3334  590.208   38.001  547.113   52.739  636.743   54.803  217.297   10.619  234.551   10.217 -17.25348 14.73598 
1 1 1    8    1   35 o  214.504   7.1748  530.280   35.232  507.922   48.728  554.771   51.000  209.348   10.184  218.808   10.195 -9.460480 14.41034 
1 1 1    8    1   36 o  202.989   7.0415  475.023   32.717  443.732   45.394  508.852   47.198  195.567   10.160  209.534   9.8535 -13.96692 14.15329 
1 1 1    8    1   37 o  242.499   11.131  684.141   61.715   0.0000   0.0000  684.141   61.715  ?   ?   242.499   11.131 0.000000 11.13124 
1 1 1    8    1   38 o  230.833   10.390  619.870   54.841  619.870   54.841   0.0000   0.0000  230.833   10.390  ?   ?  0.000000 10.39021 
1 1 1    8    1   39 o   76.082   8.9439   67.972   15.302   67.972   15.302   0.0000   0.0000   76.082   8.9439  ?   ?  0.000000 8.943933 
1 1 1    8    1   40 o   35.283   11.566   14.074   10.793   0.0000   0.0000   14.074   10.793  ?   ?    35.283   11.566 0.000000 11.56560 
1 1 1    8    1   41 o   58.406   7.5837   40.218   9.9144   37.527   14.075   42.869   13.968   55.487   11.445   59.608   10.611 -4.121216 15.60705 
1 1 1    8    1   42 o  129.327   6.4363  194.358   19.022  187.648   25.800  202.350   28.157  126.262   8.9720  130.956   9.4423 -4.694328 13.02516 
1 1 1    8    1   43 o   37.511   13.841   14.347   15.712   0.0000   0.0000   14.347   15.712  ?   ?    37.511   13.841 0.000000 13.84122 
1 1 1    8    1   44 o  152.917   10.636  281.628   37.053   0.0000   0.0000  281.628   37.053  ?   ?   152.917   10.636 0.000000 10.63620 
1 1 1    8    1   45 o  163.170   6.9291  312.891   25.860  271.810   34.349  366.639   39.290  150.032   10.045  174.489   9.8624 -24.45679 14.07711 
1 1 1    8    1   46 o  128.781   6.7030  195.631   19.721  174.785   26.031  223.713   30.213  119.977   9.5428  135.623   9.7833 -15.64552 13.66669 
1 1 1    8    1   47 o   32.908   10.295   13.401   8.6255   15.695   10.353   8.1944   15.595   35.447   11.304   32.636   13.279 2.811028 17.43879 
1 1 1    8    1   48 o   21.642   9.0029   2.0003   7.3783   5.9111   8.9514  -6.2881   13.031   26.200   10.257   23.551   10.771 2.648825 14.87393 
1 1 1    8    1   49 f   49.294   9.2556   30.716   10.075   31.349   12.371   29.469   17.362   48.809   11.282   45.962   14.636 2.847343 18.47973 
1 1 1    8    1   50 o   21.955   9.5152   0.3466   8.8420   0.3466   8.8420   0.0000   0.0000   21.955   9.5152  ?   ?  0.000000 9.515211 
1 1 1    8    1   51 o   37.437   11.492   18.894   10.806   18.894   10.806   0.0000   0.0000   37.437   11.492  ?   ?  0.000000 11.49157 
1 1 1    8    2    0 o  1066.47   24.574 13111.18  600.804 12170.38  849.534 14052.56  849.796  1023.47   36.266  1100.84   33.713 -77.37946 49.51547 
1 1 1    8    2    1 o  623.307   15.093  4462.21  215.671  4258.05  305.011  4666.35  304.998  607.811   21.926  636.473   20.932 -28.66235 30.31326 
1 1 1    8    2    2 o  375.220   10.242  1616.41   88.016  1661.58  124.505  1571.28  124.443  380.139   14.313  369.615   14.716 10.52356 20.52840 
1 1 1    8    2    3 o  457.069   11.783  2398.96  123.359  2344.23  174.154  2454.07  174.759  451.390   16.860  461.891   16.531 -10.50079 23.61193 
1 1 1    8    2    4 o  873.695   20.370  8779.62  407.993  8363.35  576.687  9196.76  577.291  850.609   29.619  892.364   28.255 -41.75470 40.93494 
1 1 1    8    2    5 o  410.049   10.882  1930.52  102.198  1887.11  144.559  1973.89  144.502  405.047   15.597  414.300   15.241 -9.252838 21.80714 
1 1 1    8    2    6 o  495.338   12.533  2817.92  142.199  2832.53  201.152  2803.34  201.047  496.134   17.714  493.559   17.798 2.575378 25.11105 
1 1 1    8    2    7 o  856.126   20.035  8431.18  393.212  8840.83  555.641  8020.21  556.530  874.826   27.741  832.843   29.194 41.98279 40.27253 
1 1 1    8    2    8 o  1017.39   23.486 11926.19  547.766 11753.81  773.924 12099.23  775.393  1006.75   33.581  1021.60   33.153 -14.85101 47.18849 
1 1 1    8    2    9 o  338.514   9.4877  1315.73   73.554  1242.45  103.560  1390.33  104.489  328.626   13.777  347.721   13.132 -19.09500 19.03286 
1 1 1    8    2   10 o  468.741   11.910  2524.21  127.882  2467.32  180.427  2581.65  181.281  462.871   17.033  473.527   16.726 -10.65582 23.87191 
1 1 1    8    2   11 o  329.575   9.2817  1247.44   70.056  1264.64   98.563  1229.89   99.594  331.532   12.994  326.908   13.317 4.624329 18.60609 
1 1 1    8    2   12 f  463.157   11.794  2465.36  125.123  2580.76  176.231  2348.07  177.678  473.319   16.266  451.314   17.205 22.00443 23.67669 
1 1 1    8    2   13 f  172.746   6.7967  342.811   26.863  349.359   37.478  335.891   38.525  174.215   9.4190  170.776   9.8827 3.438400 13.65228 
1 1 1    8    2   14 o  203.215   10.289  475.256   47.776   0.0000   0.0000  475.256   47.776  ?   ?   203.215   10.289 0.000000 10.28901 
1 1 1    8    2   16 o  378.542   14.356  1648.10  124.351   0.0000   0.0000  1648.10  124.351  ?   ?   378.542   14.356 0.000000 14.35564 
1 1 1    8    2   17 o  637.633   21.675  4683.01  316.376   0.0000   0.0000  4683.01  316.376  ?   ?   637.633   21.675 0.000000 21.67530 
1 1 1    8    2   18 f  507.270   12.463  2952.69  144.932  2926.60  203.328  2979.63  206.643  504.447   17.610  508.991   17.737 -4.543182 24.99385 
1 1 1    8    2   19 o  466.812   11.617  2500.04  124.319  2441.95  174.152  2560.41  177.523  460.849   16.511  471.915   16.434 -11.06659 23.29603 
1 1 1    8    2   20 o  902.591   20.814  9366.40  430.664  9355.09  607.267  9377.83  610.852  900.201   29.466  901.265   29.606 -1.064392 41.77032 
1 1 1    8    2   21 o  665.990   15.725  5093.65  240.076  5077.32  337.777  5110.32  341.288  663.926   22.224  666.059   22.383 -2.132751 31.54249 
1 1 1    8    2   22 f  1198.55   27.210 16570.71  747.634 15973.60  1055.46 17172.03  1059.18  1172.09   39.337  1215.86   38.047 -43.77173 54.72610 
1 1 1    8    2   23 o  678.208   15.904  5285.73  247.276  5064.85  347.922  5511.19  351.507  662.584   22.940  691.334   22.208 -28.74963 31.92884 
1 1 1    8    2   24 o  669.373   22.367  5172.72  342.743  5172.72  342.743   0.0000   0.0000  669.373   22.367  ?   ?  0.000000 22.36720 
1 1 1    8    2   25 o  695.588   23.214  5598.02  369.659  5598.02  369.659   0.0000   0.0000  695.588   23.214  ?   ?  0.000000 23.21449 
1 1 1    8    2   26 o  130.732   8.3656  196.973   24.940  196.973   24.940   0.0000   0.0000  130.732   8.3656  ?   ?  0.000000 8.365624 
1 1 1    8    2   27 o  592.034   14.180  4037.93  192.455  3938.58  270.625  4139.58  273.748  582.829   20.286  597.625   20.010 -14.79578 28.49370 
1 1 1    8    2   28 o   89.630   5.9367   92.586   12.130   80.002   16.444  107.606   17.965   82.986   8.7764   96.445   8.2032 -13.45893 12.01319 
1 1 1    8    2   29 o  231.004   7.3191  613.477   38.710  572.288   53.496  658.750   56.085  222.749   10.506  239.051   10.258 -16.30238 14.68341 
1 1 1    8    2   30 o  248.568   7.6522  710.672   43.552  710.081   60.433  711.310   62.821  248.063   10.652  248.212   11.068 -0.1489258 15.36128 
1 1 1    8    2   31 o  157.432   9.3558  286.312   33.613   0.0000   0.0000  286.312   33.613  ?   ?   157.432   9.3558 0.000000 9.355790 
1 1 1    8    2   32 o  236.363   10.845  646.032   58.606   0.0000   0.0000  646.032   58.606  ?   ?   236.363   10.845 0.000000 10.84473 
1 1 1    8    2   33 o  308.210   8.7003  1095.20   61.411  1090.77   85.551  1099.91   88.207  306.729   12.191  307.918   12.522 -1.188446 17.47629 
1 1 1    8    2   34 o  396.625   10.357  1819.10   94.088  1790.99  131.596  1848.50  134.577  391.819   14.677  398.022   14.775 -6.203247 20.82532 
1 1 1    8    2   35 o  249.930   7.7200  720.297   44.179  683.949   61.181  759.904   63.863  242.780   11.021  255.962   10.909 -13.18263 15.50711 
1 1 1    8    2   36 o  345.882   9.3775  1383.45   74.287  1318.34  103.447  1452.79  106.747  336.073   13.454  352.928   13.217 -16.85544 18.86034 
1 1 1    8    2   37 o  160.407   9.0148  298.358   33.016  298.358   33.016   0.0000   0.0000  160.407   9.0148  ?   ?  0.000000 9.014783 
1 1 1    8    2   38 o   82.014   6.3821   77.938   11.905   83.449   16.096   71.283   17.688   84.558   8.4152   77.743   10.168 6.815056 13.19884 
1 1 1    8    2   40 o   57.594   10.911   40.007   13.879   40.007   13.879   0.0000   0.0000   57.594   10.911  ?   ?  0.000000 10.91116 
1 1 1    8    2   41 o  120.733   6.3721  169.010   17.574  169.325   23.810  168.634   26.046  120.258   8.6956  119.747   9.5674 0.5100861 12.92862 
1 1 1    8    2   42 o   54.708   7.5909   35.485   9.2640   25.184   12.990   46.149   13.216   45.173   12.241   61.988   9.6112 -16.81508 15.56333 
1 1 1    8    2   43 o   87.192   7.0143   89.142   13.902   89.594   17.793   88.433   22.275   86.767   9.0795   85.185   11.717 1.582367 14.82290 
1 1 1    8    2   44 o   24.071   10.970  -7.1979   13.362   0.0000   0.0000  -7.1979   13.362  ?   ?    24.071   10.970 0.000000 10.97007 
1 1 1    8    2   45 o   82.474   11.992   84.829   22.009   0.0000   0.0000   84.829   22.009  ?   ?    82.474   11.992 0.000000 11.99178 
1 1 1    8    2   46 o   41.968   9.3904   21.999   8.8082   22.131   11.169   21.782   14.325   41.647   11.378   41.424   13.305 0.2228279 17.50688 
1 1 1    8    2   47 o   92.099   6.8760  100.926   14.413   96.829   18.622  107.045   22.761   88.891   9.2746   92.366   10.963 -3.475166 14.35966 
1 1 1    8    2   48 o   24.035   9.2311   5.2064   7.1452   12.186   9.2086  -5.3543   11.327   31.758   10.692   22.142   10.095 9.615812 14.70422 
1 1 1    8    2   49 o   26.786   9.4512   8.1437   7.2260   8.2426   8.5983   7.9059   13.333   27.712   10.237   30.545   12.333 -2.833612 16.02794 
1 1 1    8    2   50 o   47.711   8.6221   28.762   9.0834   30.547   11.138   25.219   15.696   48.275   10.374   42.414   13.950 5.860909 17.38408 
1 1 1    8    2   51 o   37.504   9.7423   18.455   8.4504   30.433   10.912   0.5055   13.357   48.111   10.210   26.190   11.515 21.92094 15.38936 
1 1 1    8    3    0 f  530.741   13.179  3234.11  160.351  3169.24  226.927  3298.80  226.615  524.596   18.900  535.277   18.495 -10.68164 26.44444 
1 1 1    8    3    1 o  1078.79   24.846 13413.67  614.456 13330.51  868.868 13496.85  869.077  1071.84   35.410  1078.59   35.195 -6.752563 49.92544 
1 1 1    8    3    2 o  297.490   8.8588  1015.99   60.348  1033.87   85.333  998.109   85.356  299.872   12.440  294.615   12.668 5.257416 17.75466 
1 1 1    8    3    3 o  418.822   11.049  2014.08  105.994  2004.01  149.959  2024.13  149.837  417.407   15.700  419.508   15.608 -2.101013 22.13770 
1 1 1    8    3    4 o  498.091   12.592  2849.31  143.669  2894.99  202.941  2803.42  203.417  501.595   17.677  493.552   18.009 8.042236 25.23440 
1 1 1    8    3    5 o  588.926   14.378  3982.44  194.119  3769.26  274.191  4196.67  274.861  572.007   20.945  603.753   19.886 -31.74622 28.88182 
1 1 1    8    3    6 f  1220.13   27.978 17179.81  782.576 16877.96  1106.72 17481.67  1106.74  1204.44   40.138  1226.13   39.425 -21.69275 56.26218 
1 1 1    8    3    7 o  1177.92   27.051 16009.15  730.457 16328.32  1033.08 15690.05  1032.96  1185.20   38.072  1161.44   38.851 23.75293 54.39551 
1 1 1    8    3    8 o  1233.03   28.230 17560.99  797.965 16421.55  1127.97 18702.53  1129.01  1186.39   41.538  1267.56   38.900 -81.16260 56.90847 
1 1 1    8    3    9 o  1165.64   26.876 15693.07  718.170 16592.67  1014.77 14790.36  1016.52  1193.92   37.121  1126.04   39.440 67.88403 54.16161 
1 1 1    8    3   10 o  413.770   10.875  1966.51  103.066  1865.11  145.146  2069.64  146.377  402.483   15.762  424.087   15.080 -21.60403 21.81381 
1 1 1    8    3   11 o  267.096   8.2629  819.272   50.533  849.043   71.032  788.765   71.905  271.678   11.431  261.789   12.013 9.889679 16.58255 
1 1 1    8    3   12 o  279.845   8.4203  899.392   53.957  861.226   75.754  938.693   76.872  273.547   12.110  285.640   11.765 -12.09238 16.88390 
1 1 1    8    3   13 o  716.958   16.988  5917.14  279.214  5927.53  393.972  5906.65  395.771  715.664   24.048  714.357   24.202 1.307251 34.11813 
1 1 1    8    3   14 f  249.870   11.050  718.238   63.137  718.238   63.137   0.0000   0.0000  249.870   11.050  ?   ?  0.000000 11.04959 
1 1 1    8    3   15 o  415.155   10.779  1979.56  102.503  1994.86  143.779  1963.76  146.172  416.354   15.089  413.050   15.464 3.303925 21.60587 
1 1 1    8    3   16 o  204.723   10.307  482.098   48.216   0.0000   0.0000  482.098   48.216  ?   ?   204.723   10.307 0.000000 10.30675 
1 1 1    8    3   17 o  504.810   17.845  2931.86  206.183   0.0000   0.0000  2931.86  206.183  ?   ?   504.810   17.845 0.000000 17.84467 
1 1 1    8    3   18 o  1177.52   38.370 16071.53  1034.38   0.0000   0.0000 16071.53  1034.38  ?   ?   1177.52   38.370 0.000000 38.37034 
1 1 1    8    3   19 o  893.769   20.493  9182.31  419.894  8703.80  591.818  9667.35  595.841  868.304   29.776  915.441   28.427 -47.13702 41.16636 
1 1 1    8    3   20 o  131.939   6.0687  200.008   18.306  193.552   24.873  207.637   27.040  129.641   8.4148  134.264   8.8343 -4.623047 12.20057 
1 1 1    8    3   21 o  414.123   10.600  1968.76  100.550  1941.91  140.319  1997.10  144.158  410.978   14.918  416.768   15.113 -5.790405 21.23613 
1 1 1    8    3   22 o  124.855   5.9395  179.141   16.952  158.097   22.946  204.424   25.151  117.089   8.6088  133.250   8.2745 -16.16045 11.94067 
1 1 1    8    3   23 o  1012.47   23.180 11815.21  538.026 11572.08  758.818 12061.00  762.967  998.571   33.194  1019.66   32.682 -21.09009 46.58316 
1 1 1    8    3   24 f  723.179   17.003  6016.30  281.881  6099.35  396.694  5931.61  400.616  726.504   23.851  716.290   24.433 10.21381 34.14444 
1 1 1    8    3   25 o  733.179   17.171  6190.43  288.604  6113.76  406.253  6268.55  410.069  726.493   24.428  735.667   24.349 -9.174072 34.49020 
1 1 1    8    3   26 o  242.047   10.411  674.269   57.635  674.269   57.635   0.0000   0.0000  242.047   10.411  ?   ?  0.000000 10.41125 
1 1 1    8    3   27 o  455.069   16.072  2392.45  167.406  2392.45  167.406   0.0000   0.0000  455.069   16.072  ?   ?  0.000000 16.07224 
1 1 1    8    3   28 f  221.921   9.9860  567.419   50.673  567.419   50.673   0.0000   0.0000  221.921   9.9860  ?   ?  0.000000 9.985981 
1 1 1    8    3   29 o  446.603   11.270  2298.55  115.290  2277.89  161.442  2320.04  164.695  443.410   15.908  447.447   16.082 -4.036896 22.62084 
1 1 1    8    3   30 o  393.203   10.203  1781.46   91.889  1719.41  128.361  1846.69  131.602  385.246   14.561  399.315   14.400 -14.06961 20.47844 
1 1 1    8    3   31 o  422.837   10.801  2062.67  104.608  1990.60  146.347  2137.95  149.581  413.981   15.448  429.128   15.229 -15.14642 21.69254 
1 1 1    8    3   32 o   98.273   8.8181  112.082   19.655   0.0000   0.0000  112.082   19.655  ?   ?    98.273   8.8181 0.000000 8.818060 
1 1 1    8    3   33 o  266.186   11.582  821.030   70.503   0.0000   0.0000  821.030   70.503  ?   ?   266.186   11.582 0.000000 11.58155 
1 1 1    8    3   34 o  299.102   8.5713  1032.07   58.710  1038.27   81.577  1025.41   84.561  299.104   11.921  297.078   12.444 2.025940 17.23280 
1 1 1    8    3   35 o  398.458   10.426  1838.03   95.155  1834.77  132.833  1841.46  136.375  396.203   14.650  396.728   15.022 -0.5258179 20.98291 
1 1 1    8    3   36 o  227.702   7.3925  597.955   38.537  567.487   53.024  632.069   56.107  221.130   10.490  233.393   10.514 -12.26317 14.85157 
1 1 1    8    3   37 o  179.579   6.7411  371.946   27.702  346.275   37.813  401.686   40.700  172.709   9.5882  186.057   9.5743 -13.34749 13.54998 
1 1 1    8    3   38 o  159.308   6.5256  292.888   23.781  267.718   32.299  322.691   35.146  151.751   9.3295  166.678   9.2341 -14.92763 13.12658 
1 1 1    8    3   39 o  172.166   6.7349  342.475   26.530  340.429   36.112  344.873   39.105  171.053   9.2435  171.964   9.9624 -0.9109650 13.59012 
1 1 1    8    3   40 o   72.340   6.8930   61.014   11.293   83.544   16.041   38.878   15.901   84.454   8.3968   56.400   12.615 28.05346 15.15374 
1 1 1    8    3   41 o  123.679   8.8817  179.273   25.015  179.273   25.015   0.0000   0.0000  123.679   8.8817  ?   ?  0.000000 8.881731 
1 1 1    8    3   42 o   62.313   10.145   46.872   13.994   46.872   13.994   0.0000   0.0000   62.313   10.145  ?   ?  0.000000 10.14483 
1 1 1    8    3   43 o   73.180   7.1712   63.041   11.876   68.966   15.415   54.387   18.629   76.016   9.0213   66.079   12.760 9.937248 15.62673 
1 1 1    8    3   44 o  109.239   6.5292  139.701   16.276  130.535   21.239  152.742   25.334  104.628   8.9406  112.754   9.9016 -8.126183 13.34075 
1 1 1    8    3   45 o   61.758   12.499   48.496   17.088   0.0000   0.0000   48.496   17.088  ?   ?    61.758   12.499 0.000000 12.49887 
1 1 1    8    3   46 o   32.030   12.319   9.7848   12.738   0.0000   0.0000   9.7848   12.738  ?   ?    32.030   12.319 0.000000 12.31905 
1 1 1    8    3   47 o   14.498   6.8489  -6.4460   5.9781  -1.2170   7.7705 -14.0294   9.3577   20.026   8.7944   16.634   8.0446 3.391468 11.91876 
1 1 1    8    3   48 o  104.287   11.025  137.429   25.959   0.0000   0.0000  137.429   25.959  ?   ?   104.287   11.025 0.000000 11.02478 
1 1 1    8    3   49 o  128.312   6.7531  196.908   19.794  193.458   26.070  201.605   30.418  125.032   9.1587  126.077   10.623 -1.044357 14.02604 
1 1 1    8    3   50 o   41.474   9.4892   22.277   8.8261   17.623   10.957   30.875   14.894   36.473   11.628   46.889   13.264 -10.41547 17.63996 
1 1 1    8    3   51 o   21.505   8.9305   2.4089   7.2424  -5.1641   8.8483   17.781   12.606   19.020   8.7640   36.545   12.507 -17.52459 15.27194 
1 1 1    8    4    0 o  703.781   16.737  5693.00  270.025  5634.73  382.068  5751.16  381.679  698.773   23.886  706.017   23.615 -7.244202 33.58916 
1 1 1    8    4    1 o  530.138   13.164  3226.59  159.987  3144.63  226.440  3308.28  226.072  522.576   18.933  536.082   18.423 -13.50641 26.41731 
1 1 1    8    4    2 o  451.444   11.638  2340.38  120.345  2332.77  170.141  2348.00  170.247  450.284   16.511  451.759   16.466 -1.474518 23.31827 
1 1 1    8    4    3 o  531.497   13.215  3242.87  161.016  3256.80  227.660  3228.93  227.764  531.907   18.699  529.612   18.790 2.294861 26.50874 
1 1 1    8    4    4 o  510.346   12.821  2991.50  149.878  3155.15  212.073  2828.20  211.846  523.651   17.692  495.633   18.678 28.01816 25.72689 
1 1 1    8    4    5 o  503.287   12.678  2909.27  146.154  2573.98  206.460  3246.08  206.927  472.746   19.090  531.221   17.014 -58.47525 25.57137 
1 1 1    8    4    6 o  1198.74   27.519 16582.93  756.246 16780.07  1069.11 16385.51  1069.88  1201.21   38.876  1186.76   39.380 14.44312 55.33612 
1 1 1    8    4    7 o  1393.45   31.875 22469.43  1018.23 22529.15  1439.94 22409.70  1440.06  1387.91   45.317  1384.14   45.445 3.765625 64.17896 
1 1 1    8    4    8 o  1088.32   25.090 13662.57  625.978 13697.52  885.322 13627.63  885.213  1085.67   35.620  1082.86   35.708 2.812744 50.43677 
1 1 1    8    4    9 o  240.027   7.9584  661.560   43.731  646.641   61.472  676.845   62.223  237.079   11.344  242.574   11.220 -5.495422 15.95495 
1 1 1    8    4   10 o  770.894   18.184  6839.97  321.352  6760.21  453.504  6920.41  455.421  764.333   25.920  773.402   25.723 -9.068481 36.51676 
1 1 1    8    4   11 o  618.605   14.935  4400.21  211.802  4127.00  298.699  4676.50  300.374  597.627   21.839  636.492   20.613 -38.86566 30.03079 
1 1 1    8    4   12 o  738.383   17.442  6278.10  295.238  6003.70  416.772  6554.50  418.291  719.819   25.296  752.467   24.281 -32.64771 35.06336 
1 1 1    8    4   13 o  198.771   10.112  454.725   45.927  454.725   45.927   0.0000   0.0000  198.771   10.112  ?   ?  0.000000 10.11212 
1 1 1    8    4   14 o  824.646   19.232  7833.23  363.571  7481.78  513.095  8187.62  515.246  803.291   27.905  840.751   26.767 -37.46021 38.66759 
1 1 1    8    4   15 f  199.249   7.1399  455.893   32.560  461.536   45.161  449.785   46.987  200.312   9.8650  197.700   10.404 2.612381 14.33738 
1 1 1    8    4   16 o  336.037   13.361  1298.47  102.720   0.0000   0.0000  1298.47  102.720  ?   ?   336.037   13.361 0.000000 13.36087 
1 1 1    8    4   17 o  400.615   15.000  1845.32  137.513   0.0000   0.0000  1845.32  137.513  ?   ?   400.615   15.000 0.000000 14.99977 
1 1 1    8    4   18 o  584.818   20.167  3935.80  269.966   0.0000   0.0000  3935.80  269.966  ?   ?   584.818   20.167 0.000000 20.16695 
1 1 1    8    4   19 o  175.317   9.7730  353.625   39.123   0.0000   0.0000  353.625   39.123  ?   ?   175.317   9.7730 0.000000 9.772980 
1 1 1    8    4   20 o  667.642   15.765  5118.47  241.295  5031.57  339.064  5207.64  343.464  660.967   22.409  672.459   22.311 -11.49207 31.62217 
1 1 1    8    4   21 o  366.824   9.7376  1544.61   81.814  1547.50  113.706  1541.52  117.807  366.917   13.541  366.166   14.061 0.7509155 19.52094 
1 1 1    8    4   22 o  511.207   12.460  2999.67  146.023  2864.69  204.263  3140.74  208.827  498.885   17.889  522.448   17.460 -23.56335 24.99787 
1 1 1    8    4   23 o  309.569   8.6973  1100.21   61.661  1124.07   85.285  1074.08   89.255  312.694   11.919  305.583   12.769 7.110901 17.46770 
1 1 1    8    4   24 o  625.881   14.959  4503.13  214.628  4586.24  301.336  4417.56  305.771  630.425   20.879  618.564   21.596 11.86072 30.03915 
1 1 1    8    4   25 o  541.365   18.547  3382.45  229.835  3382.45  229.835   0.0000   0.0000  541.365   18.547  ?   ?  0.000000 18.54679 
1 1 1    8    4   26 o  607.846   14.530  4254.20  202.473  4189.62  284.271  4320.69  288.455  601.491   20.647  610.843   20.629 -9.352112 29.18608 
1 1 1    8    4   27 o  194.727   6.8260  435.704   30.424  423.628   41.626  449.553   44.577  191.782   9.4976  197.539   9.8750 -5.757462 13.70112 
1 1 1    8    4   28 o  148.680   8.5489  254.816   29.015  254.816   29.015   0.0000   0.0000  148.680   8.5489  ?   ?  0.000000 8.548872 
1 1 1    8    4   29 o  121.791   8.1851  171.222   22.720  171.222   22.720   0.0000   0.0000  121.791   8.1851  ?   ?  0.000000 8.185134 
1 1 1    8    4   30 o  207.384   7.0314  494.627   33.380  486.364   45.790  503.998   48.763  205.323   9.7561  208.957   10.211 -3.633789 14.12226 
1 1 1    8    4   31 o   83.891   5.9499   81.218   11.368   82.695   15.339   79.419   16.934   84.423   8.0220   82.572   9.0963 1.851830 12.12828 
1 1 1    8    4   32 o  518.522   12.725  3111.79  151.262  2970.45  212.042  3258.23  215.842  503.657   18.396  527.836   17.863 -24.17889 25.64186 
1 1 1    8    4   33 o  158.923   6.5155  290.829   23.687  306.912   32.494  272.591   34.603  162.975   8.7292  153.383   9.8937 9.592300 13.19410 
1 1 1    8    4   34 o   60.658   9.6695   43.513   12.995   0.0000   0.0000   43.513   12.995  ?   ?    60.658   9.6695 0.000000 9.669482 
1 1 1    8    4   35 o  206.057   10.401  492.457   48.973   0.0000   0.0000  492.457   48.973  ?   ?   206.057   10.401 0.000000 10.40100 
1 1 1    8    4   36 f  236.602   10.452  649.562   56.552  649.562   56.552   0.0000   0.0000  236.602   10.452  ?   ?  0.000000 10.45203 
1 1 1    8    4   37 o  134.961   6.3118  210.129   19.474  205.454   26.404  215.706   28.838  133.061   8.7037  136.240   9.2890 -3.179153 12.72953 
1 1 1    8    4   39 o  209.546   7.2288  507.753   34.673  501.724   47.479  514.643   50.756  207.464   10.013  209.921   10.581 -2.456787 14.56753 
1 1 1    8    4   40 o  151.484   6.5818  265.567   22.802  263.185   31.077  268.345   33.560  150.159   9.0701  151.429   9.7186 -1.270065 13.29359 
1 1 1    8    4   41 o   86.120   6.6558   86.367   13.038   88.630   16.821   82.962   20.636   86.810   8.5641   83.247   11.089 3.563004 14.01110 
1 1 1    8    4   42 o  104.415   8.8005  128.616   20.870  128.616   20.870   0.0000   0.0000  104.415   8.8005  ?   ?  0.000000 8.800526 
1 1 1    8    4   43 o   95.330   8.7833  107.842   18.979  107.842   18.979   0.0000   0.0000   95.330   8.7833  ?   ?  0.000000 8.783345 
1 1 1    8    4   44 o   28.243   9.6186   8.9095   7.4543   9.4998   9.2363   7.8068   12.624   29.909   10.672   31.037   12.172 -1.127651 16.18823 
1 1 1    8    4   45 o   16.691   7.5681  -3.3201   6.2596  -6.4481   7.7134   2.7136   10.713   17.302   8.0454   25.995   10.834 -8.692366 13.49426 
1 1 1    8    4   46 o   30.887   9.6646   11.578   7.6013   6.0495   9.4305   21.832   12.843   26.940   10.534   41.295   12.499 -14.35496 16.34569 
1 1 1    8    4   47 o  127.114   10.548  200.821   30.461   0.0000   0.0000  200.821   30.461  ?   ?   127.114   10.548 0.000000 10.54818 
1 1 1    8    4   48 f  156.459   11.134  308.737   39.673   0.0000   0.0000  308.737   39.673  ?   ?   156.459   11.134 0.000000 11.13376 
1 1 1    8    4   49 o   57.688   7.9995   40.992   10.295   38.150   12.930   45.913   17.014   54.153   10.795   58.022   13.102 -3.868980 16.97635 
1 1 1    8    4   50 o   80.348   7.2263   78.566   13.168   69.569   16.890   92.514   21.029   73.444   10.315   84.043   11.193 -10.59964 15.22147 
1 1 1    8    4   51 f   41.647   9.4362   22.530   8.7998   28.052   10.891   12.145   14.935   45.986   10.555   33.367   13.192 12.61921 16.89500 
1 1 1    8    5    0 o  885.432   20.615  9025.88  418.451  8932.99  591.980  9118.64  591.578  878.384   29.440  887.572   29.114 -9.187744 41.40435 
1 1 1    8    5    1 o  212.062   7.4688  516.380   36.252  502.806   51.376  529.841   51.161  209.049   10.757  214.634   10.429 -5.584351 14.98233 
1 1 1    8    5    2 o  861.203   20.111  8533.34  397.044  8081.75  561.720  8984.24  561.291  835.825   29.362  881.724   27.803 -45.89893 40.43689 
1 1 1    8    5    3 o  395.003   10.561  1791.52   95.547  1766.97  135.143  1816.06  135.105  391.933   15.069  397.366   14.858 -5.433411 21.16194 
1 1 1    8    5    4 o  551.878   13.628  3496.94  172.411  3662.52  243.761  3331.18  243.892  564.043   18.878  537.773   19.817 26.27002 27.36996 
1 1 1    8    5    5 o  416.063   10.999  1987.80  104.818  1878.74  148.331  2096.58  148.139  404.059   16.045  426.963   15.159 -22.90402 22.07374 
1 1 1    8    5    6 o  775.545   18.296  6916.12  325.280  6773.23  459.862  7059.20  460.169  765.770   26.234  781.905   25.707 -16.13464 36.73019 
1 1 1    8    5    7 o  918.719   21.363  9718.81  449.921  9378.29  635.853 10060.26  636.717  899.744   30.873  932.244   29.832 -32.50024 42.93119 
1 1 1    8    5    8 o  702.657   16.770  5676.39  270.133  5824.73  381.891  5527.85  382.161  710.367   23.483  691.871   24.132 18.49603 33.67179 
1 1 1    8    5    9 o  704.951   16.818  5715.39  271.797  5649.23  384.395  5781.53  384.363  699.239   24.016  707.454   23.733 -8.215210 33.76442 
1 1 1    8    5   10 o  217.576   7.6291  543.709   37.994  533.331   53.356  554.385   54.114  215.263   10.847  219.486   10.788 -4.223236 15.29832 
1 1 1    8    5   11 o  716.517   17.061  5909.85  280.233  5956.21  395.279  5863.01  397.346  717.416   24.068  711.683   24.391 5.732910 34.26661 
1 1 1    8    5   12 o  226.247   10.794  589.105   55.820  589.105   55.820   0.0000   0.0000  226.247   10.794  ?   ?  0.000000 10.79352 
1 1 1    8    5   13 o  865.623   20.166  8639.76  400.180  8276.19  564.890  9006.06  566.997  843.982   29.241  880.898   28.113 -36.91510 40.56327 
1 1 1    8    5   14 o  688.979   16.377  5459.73  258.662  5310.99  364.790  5610.13  366.826  677.900   23.509  696.875   22.993 -18.97479 32.88420 
1 1 1    8    5   15 o  568.347   19.794  3722.30  257.502   0.0000   0.0000  3722.30  257.502  ?   ?   568.347   19.794 0.000000 19.79388 
1 1 1    8    5   16 o  643.575   15.312  4757.15  225.904  4493.40  317.869  5026.30  321.109  624.388   22.243  660.577   21.232 -36.18945 30.74972 
1 1 1    8    5   17 o  513.062   12.714  3020.82  149.540  3084.55  209.693  2954.87  213.317  517.859   17.689  506.771   18.392 11.08765 25.51836 
1 1 1    8    5   18 o  1807.45   41.238 37879.52  1708.69 38867.13  2414.25 36888.29  2418.67  1819.88   57.942  1771.68   59.637 48.20093 83.14925 
1 1 1    8    5   19 o  852.203   28.224  8379.53  550.631   0.0000   0.0000  8379.53  550.631  ?   ?   852.203   28.224 0.000000 28.22398 
1 1 1    8    5   20 o  528.273   18.551  3210.92  224.316   0.0000   0.0000  3210.92  224.316  ?   ?   528.273   18.551 0.000000 18.55140 
1 1 1    8    5   21 o  1024.56   23.452 12086.65  550.829 11878.81  776.397 12297.30  781.607  1012.81   33.485  1030.63   33.125 -17.81708 47.10116 
1 1 1    8    5   22 o  860.507   19.976  8519.34  394.054  8589.48  554.672  8447.86  559.919  862.017   28.106  854.743   28.616 7.274353 40.11002 
1 1 1    8    5   23 o  221.734   7.2609  564.484   36.858  573.796   50.345  553.727   54.110  223.403   9.8546  219.386   10.792 4.016663 14.61442 
1 1 1    8    5   24 f  504.543   12.396  2924.01  143.381  2884.18  200.301  2965.87  205.336  500.272   17.492  507.287   17.684 -7.014221 24.87365 
1 1 1    8    5   25 o  629.106   15.100  4554.72  217.775  4699.99  305.492  4404.63  310.529  637.548   20.930  616.887   21.993 20.66113 30.36103 
1 1 1    8    5   26 o  329.602   9.0564  1248.47   68.365  1253.10   94.674  1243.41   98.825  329.823   12.544  328.462   13.151 1.360809 18.17442 
1 1 1    8    5   27 f  772.077   18.119  6895.28  320.690  6868.78  451.127  6922.35  455.959  766.671   25.704  769.555   25.882 -2.884521 36.47755 
1 1 1    8    5   28 o  578.742   13.941  3864.37  184.956  3760.41  259.304  3972.03  263.892  568.642   19.922  584.526   19.722 -15.88354 28.03304 
1 1 1    8    5   29 o  328.397   12.588  1245.74   94.592  1245.74   94.592   0.0000   0.0000  328.397   12.588  ?   ?  0.000000 12.58805 
1 1 1    8    5   30 o  195.073   9.4356  438.974   42.070  438.974   42.070   0.0000   0.0000  195.073   9.4356  ?   ?  0.000000 9.435564 
1 1 1    8    5   31 o  205.562   7.0650  486.182   33.244  503.144   45.486  466.733   48.706  208.803   9.5277  200.923   10.612 7.880035 14.26151 
1 1 1    8    5   32 o  150.010   6.3472  259.034   21.778  246.216   29.515  274.354   32.267  145.944   8.8635  154.042   9.1789 -8.097702 12.75990 
1 1 1    8    5   33 o  299.734   8.5954  1036.02   59.000  1043.19   81.570  1028.15   85.443  299.948   11.886  297.579   12.553 2.369049 17.28769 
1 1 1    8    5   34 o  167.896   6.6046  324.729   25.371  313.887   34.585  337.362   37.332  164.677   9.1979  170.674   9.5799 -5.996613 13.28065 
1 1 1    8    5   36 o   68.992   9.7613   56.123   15.008   0.0000   0.0000   56.123   15.008  ?   ?    68.992   9.7613 0.000000 9.761337 
1 1 1    8    5   37 o  120.852   9.4240  170.042   25.902   0.0000   0.0000  170.042   25.902  ?   ?   120.852   9.4240 0.000000 9.423974 
1 1 1    8    5   38 o  221.605   7.3668  567.323   37.373  552.454   50.931  584.670   55.010  217.892   10.225  223.995   10.744 -6.103531 14.83192 
1 1 1    8    5   39 o   56.819   10.495   38.762   13.167   38.762   13.167   0.0000   0.0000   56.819   10.495  ?   ?  0.000000 10.49521 
1 1 1    8    5   40 o  152.244   6.6875  268.392   23.283  250.028   30.990  292.192   35.279  146.239   9.2922  157.968   9.7902 -11.72922 13.49792 
1 1 1    8    5   41 o   74.026   7.0039   64.087   11.744   62.598   15.159   66.322   18.575   72.600   9.3232   74.195   11.275 -1.594597 14.63037 
1 1 1    8    5   42 f   29.284   11.819   5.1129   12.240   0.0000   0.0000   5.1129   12.240  ?   ?    29.284   11.819 0.000000 11.81905 
1 1 1    8    5   43 o   74.799   9.1152   66.950   15.308   66.950   15.308   0.0000   0.0000   74.799   9.1152  ?   ?  0.000000 9.115242 
1 1 1    8    5   44 o  114.293   8.6949  155.498   22.611  155.498   22.611   0.0000   0.0000  114.293   8.6949  ?   ?  0.000000 8.694897 
1 1 1    8    5   45 o   43.950   8.7032   23.741   8.4585   27.183   10.639   17.828   13.945   46.617   10.236   38.564   13.155 8.053860 16.66861 
1 1 1    8    5   46 o   26.702   9.4356   7.7761   7.2043   6.1581   8.8629   10.927   12.369   26.527   10.257   32.549   12.228 -6.021805 15.95975 
1 1 1    8    5   47 o   78.787   6.9634   74.132   12.448   74.762   15.865   73.123   20.076   78.084   9.0292   75.415   12.015 2.669670 15.02986 
1 1 1    8    5   48 o   37.017   13.200   16.779   14.127   0.0000   0.0000   16.779   14.127  ?   ?    37.017   13.200 0.000000 13.19965 
1 1 1    8    5   49 o   38.095   13.186   18.920   14.025   0.0000   0.0000   18.920   14.025  ?   ?    38.095   13.186 0.000000 13.18602 
1 1 1    8    5   50 o   44.984   14.122   28.944   16.216   0.0000   0.0000   28.944   16.216  ?   ?    44.984   14.122 0.000000 14.12163 
1 1 1    8    6    0 o  574.909   14.049  3796.85  185.156  3663.44  262.247  3929.47  261.455  563.679   20.328  583.937   19.559 -20.25800 28.20947 
1 1 1    8    6    1 o  227.322   7.6546  593.349   39.833  634.201   56.509  553.006   56.157  234.852   10.523  219.220   11.212 15.63153 15.37624 
1 1 1    8    6    2 o  415.830   10.920  1985.72  104.004  1958.42  147.210  2012.94  146.956  412.554   15.593  418.290   15.351 -5.735901 21.88196 
1 1 1    8    6    3 o  352.385   9.7568  1425.74   78.742  1475.71  111.607  1376.22  111.111  358.228   13.615  345.887   14.042 12.34161 19.55887 
1 1 1    8    6    4 o  157.741   6.8385  285.871   24.670  228.573   34.943  342.815   34.835  140.711   10.918  172.649   8.8308 -31.93848 14.04226 
1 1 1    8    6    5 o  465.211   11.922  2485.80  127.035  2469.08  179.599  2502.54  179.710  463.156   16.944  466.299   16.839 -3.143005 23.88830 
1 1 1    8    6    6 o  897.404   20.923  9272.48  430.435  8907.64  608.833  9637.07  608.620  876.900   30.332  912.507   29.132 -35.60657 42.05595 
1 1 1    8    6    7 o  1302.45   29.871 19633.15  891.882 19353.93  1261.24 19912.43  1261.38  1285.96   42.843  1304.79   42.226 -18.82483 60.15438 
1 1 1    8    6    8 o  1002.08   23.216 11582.92  533.322 11505.63  753.801 11660.39  754.662  994.965   33.094  1001.72   32.908 -6.753662 46.67067 
1 1 1    8    6    9 o  560.381   13.845  3608.48  177.859  3726.28  251.340  3490.33  251.720  568.458   19.315  550.026   19.997 18.43237 27.80183 
1 1 1    8    6   10 o  643.741   15.550  4766.68  229.482  4638.56  324.477  4894.90  324.596  633.458   22.379  650.889   21.785 -17.43097 31.23153 
1 1 1    8    6   11 o  248.025   11.356  707.981   64.398  707.981   64.398   0.0000   0.0000  248.025   11.356  ?   ?  0.000000 11.35617 
1 1 1    8    6   12 o  391.621   10.521  1762.13   94.367  1767.48  132.467  1756.62  134.464  391.761   14.776  390.521   15.048 1.240601 21.08981 
1 1 1    8    6   13 o  847.783   19.795  8283.41  384.711  7966.43  542.713  8603.55  545.425  828.474   28.618  861.354   27.658 -32.87915 39.79903 
1 1 1    8    6   14 o  115.509   9.3317  154.090   24.500   0.0000   0.0000  154.090   24.500  ?   ?   115.509   9.3317 0.000000 9.331683 
1 1 1    8    6   15 o  689.992   16.437  5471.56  260.003  5565.22  366.424  5376.59  368.988  694.607   23.043  682.612   23.615 11.99438 32.99519 
1 1 1    8    6   16 f  666.750   15.860  5106.06  242.425  4950.34  341.375  5264.47  344.325  655.406   22.755  675.984   22.250 -20.57794 31.82535 
1 1 1    8    6   17 o  911.215   21.056  9547.41  439.838  9390.82  620.103  9705.96  623.965  901.747   30.039  916.839   29.726 -15.09229 42.26114 
1 1 1    8    6   18 o  142.972   6.4290  234.839   21.018  252.799   28.596  213.739   30.995  148.232   8.4503  136.142   10.001 12.09030 13.09300 
1 1 1    8    6   19 o  696.541   16.515  5571.92  263.710  5681.06  370.560  5459.93  375.372  702.312   23.047  688.379   23.823 13.93311 33.14647 
1 1 1    8    6   20 o  355.584   13.893  1453.64  113.034   0.0000   0.0000  1453.64  113.034  ?   ?   355.584   13.893 0.000000 13.89330 
1 1 1    8    6   21 o  655.862   22.318  4957.19  335.075   0.0000   0.0000  4957.19  335.075  ?   ?   655.862   22.318 0.000000 22.31840 
1 1 1    8    6   22 o  703.923   23.768  5717.75  383.001   0.0000   0.0000  5717.75  383.001  ?   ?   703.923   23.768 0.000000 23.76834 
1 1 1    8    6   23 o  646.116   15.342  4798.33  227.249  4750.98  318.508  4847.42  324.327  641.678   21.683  648.131   21.860 -6.452881 30.78984 
1 1 1    8    6   24 o  241.604   7.6526  670.324   42.331  727.432   57.847  604.484   62.112  251.533   10.052  229.104   11.867 22.42935 15.55190 
1 1 1    8    6   25 o  542.249   13.199  3381.38  164.069  3352.62  229.292  3411.55  234.866  538.756   18.593  543.411   18.882 -4.654968 26.49975 
1 1 1    8    6   26 o  391.755   10.221  1764.71   91.717  1745.12  127.238  1785.90  132.328  388.986   14.293  393.441   14.697 -4.455627 20.50114 
1 1 1    8    6   27 o  188.087   6.7575  406.560   29.089  385.315   39.409  431.990   43.118  182.867   9.4327  193.621   9.7455 -10.75456 13.56279 
1 1 1    8    6   28 o  469.877   11.859  2544.79  127.640  2625.37  177.983  2459.48  183.148  476.085   16.332  460.461   17.382 15.62393 23.85064 
1 1 1    8    6   29 o  341.652   9.2984  1343.72   72.759  1330.97  100.671  1357.66  105.277  339.338   12.965  342.625   13.429 -3.286407 18.66657 
1 1 1    8    6   30 o  415.500   10.694  1990.86  101.776  1945.54  141.602  2039.30  146.385  409.509   15.110  419.224   15.257 -9.714569 21.47283 
1 1 1    8    6   31 o  208.461   9.7213  501.734   46.329  501.734   46.329   0.0000   0.0000  208.461   9.7213  ?   ?  0.000000 9.721262 
1 1 1    8    6   32 o  114.056   8.1688  150.500   21.217  150.500   21.217   0.0000   0.0000  114.056   8.1688  ?   ?  0.000000 8.168762 
1 1 1    8    6   33 o  346.283   9.4028  1384.31   74.573  1334.86  103.248  1438.24  107.826  338.823   13.319  351.687   13.399 -12.86401 18.89204 
1 1 1    8    6   34 o  109.602   8.1667  139.191   20.372  139.191   20.372   0.0000   0.0000  109.602   8.1667  ?   ?  0.000000 8.166708 
1 1 1    8    6   35 o  550.043   13.536  3524.57  170.686  3473.18  238.709  3578.32  244.156  541.262   19.269  549.258   19.421 -7.996399 27.35816 
1 1 1    8    6   36 o  257.899   11.709  774.271   69.044   0.0000   0.0000  774.271   69.044  ?   ?   257.899   11.709 0.000000 11.70883 
1 1 1    8    6   37 o   82.723   9.5507   80.266   17.780   0.0000   0.0000   80.266   17.780  ?   ?    82.723   9.5507 0.000000 9.550705 
1 1 1    8    6   38 o  264.105   11.965  815.756   72.252   0.0000   0.0000  815.756   72.252  ?   ?   264.105   11.965 0.000000 11.96482 
1 1 1    8    6   39 o  187.286   7.0026  405.685   30.012  415.571   40.665  393.858   44.479  188.878   9.4213  183.467   10.621 5.411667 14.19736 
1 1 1    8    6   40 o  115.063   8.6463  154.786   22.640  154.786   22.640   0.0000   0.0000  115.063   8.6463  ?   ?  0.000000 8.646348 
1 1 1    8    6   41 o  134.022   6.6403  208.630   20.338  201.040   26.597  219.317   31.561  130.865   8.9188  136.234   10.179 -5.369003 13.53381 
1 1 1    8    6   42 o   59.772   7.4689   42.264   10.011   41.686   12.804   43.174   16.059   58.705   9.8640   59.033   12.267 -0.3283424 15.74126 
1 1 1    8    6   43 o  100.669   6.6137  118.562   15.179  108.696   19.466  133.867   24.244   95.549   8.9925  105.610   10.138 -10.06141 13.55160 
1 1 1    8    6   44 o   27.379   10.216   7.1560   8.6028   7.1560   8.6028   0.0000   0.0000   27.379   10.216  ?   ?  0.000000 10.21562 
1 1 1    8    6   45 o   73.870   9.0128   66.109   14.947   66.109   14.947   0.0000   0.0000   73.870   9.0128  ?   ?  0.000000 9.012790 
1 1 1    8    6   46 o   36.034   10.746   16.308   9.5447   16.308   9.5447   0.0000   0.0000   36.034   10.746  ?   ?  0.000000 10.74556 
1 1 1    8    6   47 o   55.285   7.5239   37.045   9.2883   29.503   11.916   48.725   14.828   47.807   11.088   61.924   10.840 -14.11723 15.50646 
1 1 1    8    6   48 o   20.484   8.2834   2.6048   6.0249  -3.7894   7.6950   12.735   9.6853   18.394   8.3605   32.364   10.965 -13.96946 13.78843 
1 1 1    8    6   49 o   18.455   7.8599   0.5806   5.8376   1.8137   7.4522  -1.3775   9.3911   21.435   8.9917   21.678   9.5878 -0.2428207 13.14441 
1 1 1    8    6   50 o   20.133   9.2232  -4.8037   9.6059   0.0000   0.0000  -4.8037   9.6059  ?   ?    20.133   9.2232 0.000000 9.223200 
1 1 1    8    7    0 o  268.081   11.673  826.695   71.563   0.0000   0.0000  826.695   71.563  ?   ?   268.081   11.673 0.000000 11.67261 
1 1 1    8    7    1 f  617.039   14.918  4375.31  211.014  4244.73  298.871  4505.10  297.969  606.546   21.528  625.024   20.825 -18.47791 29.95234 
1 1 1    8    7    2 o  583.964   14.236  3917.54  190.575  3749.59  269.754  4084.90  269.274  570.235   20.670  595.369   19.757 -25.13324 28.59298 
1 1 1    8    7    3 o  417.656   10.958  2003.40  104.831  1863.27  148.403  2142.95  148.104  402.299   16.124  431.604   14.991 -29.30505 22.01656 
1 1 1    8    7    4 o  111.371   6.3949  142.702   16.258  130.011   23.112  155.134   22.875  106.015   9.6143  115.968   8.6671 -9.952698 12.94425 
1 1 1    8    7    5 o  333.957   9.4516  1280.63   72.286  1301.00  102.423  1260.41  102.035  336.314   13.311  331.002   13.475 5.311493 18.94090 
1 1 1    8    7    6 o  394.645   10.577  1788.74   95.606  1814.97  135.223  1762.53  135.191  397.145   14.879  391.336   15.098 5.809509 21.19737 
1 1 1    8    7    7 o  795.581   18.743  7285.93  341.842  7199.31  483.575  7372.45  483.301  788.654   26.786  798.188   26.449 -9.534119 37.64380 
1 1 1    8    7    8 o  1153.91   26.598 15404.97  703.598 15665.82  995.048 15144.14  995.027  1157.76   37.541  1137.91   38.198 19.84644 53.55754 
1 1 1    8    7    9 o  599.511   20.788  4150.54  285.269  4150.54  285.269   0.0000   0.0000  599.511   20.788  ?   ?  0.000000 20.78814 
1 1 1    8    7   10 f  408.635   15.433  1923.66  144.313  1923.66  144.313   0.0000   0.0000  408.635   15.433  ?   ?  0.000000 15.43302 
1 1 1    8    7   11 o  354.044   13.991  1443.35  113.331  1443.35  113.331   0.0000   0.0000  354.044   13.991  ?   ?  0.000000 13.99103 
1 1 1    8    7   12 o  520.588   18.427  3125.90  219.568  3125.90  219.568   0.0000   0.0000  520.588   18.427  ?   ?  0.000000 18.42730 
1 1 1    8    7   13 o  331.472   13.500  1264.47  102.366   0.0000   0.0000  1264.47  102.366  ?   ?   331.472   13.500 0.000000 13.49956 
1 1 1    8    7   14 o  448.272   11.595  2308.23  119.056  2338.14  167.013  2277.33  169.762  450.714   16.190  444.750   16.680 5.963470 23.24545 
1 1 1    8    7   15 o  474.467   12.025  2585.39  130.688  2480.37  183.276  2694.03  186.405  464.241   17.251  483.895   16.829 -19.65466 24.10047 
1 1 1    8    7   16 o  550.206   13.524  3474.80  170.576  3462.61  239.640  3487.31  242.855  548.530   19.086  550.463   19.275 -1.933044 27.12574 
1 1 1    8    7   17 o  411.550   10.705  1944.27  100.910  1821.88  141.024  2072.68  144.454  398.048   15.484  424.651   14.862 -26.60251 21.46230 
1 1 1    8    7   18 o  134.601   6.3570  208.188   19.560  198.106   26.489  220.277   29.007  131.132   8.8637  138.282   9.2027 -7.149887 12.77711 
1 1 1    8    7   19 o  575.291   13.882  3798.92  183.077  3671.63  256.420  3931.27  261.473  564.810   19.835  584.497   19.541 -19.68719 27.84391 
1 1 1    8    7   20 o  723.441   17.095  6013.04  283.519  6116.73  398.214  5906.45  403.757  728.455   23.878  715.678   24.646 12.77667 34.31632 
1 1 1    8    7   21 o  642.898   15.378  4747.62  226.636  4823.78  317.618  4668.63  323.487  647.034   21.443  636.411   22.207 10.62274 30.86955 
1 1 1    8    7   22 o  614.561   21.153  4354.59  297.575   0.0000   0.0000  4354.59  297.575  ?   ?   614.561   21.153 0.000000 21.15336 
1 1 1    8    7   23 o  416.851   15.536  2000.56  148.208   0.0000   0.0000  2000.56  148.208  ?   ?   416.851   15.536 0.000000 15.53642 
1 1 1    8    7   24 o  267.755   7.9607  823.315   48.809  783.869   66.622  869.018   71.712  261.014   11.160  274.827   11.407 -13.81354 15.95835 
1 1 1    8    7   25 o  662.893   15.951  5063.05  242.393  5335.24  339.675  4780.62  346.005  678.594   21.864  641.761   23.559 36.83282 32.14064 
1 1 1    8    7   26 o  425.572   10.883  2083.58  106.090  2047.96  147.182  2122.10  153.058  421.168   15.269  428.666   15.601 -7.498444 21.83014 
1 1 1    8    7   27 o  158.938   6.4252  290.396   23.363  282.716   31.369  299.961   35.009  156.620   8.7719  161.265   9.5121 -4.645370 12.93933 
1 1 1    8    7   28 o  270.337   8.0804  840.451   50.021  843.282   68.441  837.205   73.288  270.404   11.064  269.297   11.901 1.107483 16.24947 
1 1 1    8    7   29 o  114.618   6.0786  151.245   15.915  165.827   21.188  132.366   24.108  119.876   7.7515  106.775   9.9640 13.10062 12.62406 
1 1 1    8    7   30 o  352.806   9.5691  1434.20   77.323  1445.82  106.810  1421.41  112.082  353.404   13.207  350.193   13.990 3.211029 19.23890 
1 1 1    8    7   31 o  287.772   8.3492  953.774   55.022  911.641   75.495  1001.51   80.358  280.676   11.759  294.165   11.941 -13.48920 16.75907 
1 1 1    8    7   32 o  524.464   18.364  3226.57  220.451  3226.57  220.451   0.0000   0.0000  524.464   18.364  ?   ?  0.000000 18.36401 
1 1 1    8    7   33 o  239.909   10.455  666.359   57.361  666.359   57.361   0.0000   0.0000  239.909   10.455  ?   ?  0.000000 10.45475 
1 1 1    8    7   34 o  397.198   14.621  1842.96  132.901  1842.96  132.901   0.0000   0.0000  397.198   14.621  ?   ?  0.000000 14.62051 
1 1 1    8    7   35 o   94.416   6.0185  102.928   12.959   90.043   17.234  119.694   19.658   87.915   8.6634  101.503   8.5269 -13.58744 12.15578 
1 1 1    8    7   36 o  146.136   6.3923  246.269   21.363  246.246   28.579  246.299   32.161  145.777   8.5901  145.578   9.6919 0.1983337 12.95078 
1 1 1    8    7   37 o  100.435   6.2817  116.603   14.391  126.844   19.523  104.418   21.295  104.468   8.2181   94.386   9.9933 10.08253 12.93846 
1 1 1    8    7   38 o  109.650   9.4350  140.435   23.486   0.0000   0.0000  140.435   23.486  ?   ?   109.650   9.4350 0.000000 9.434979 
1 1 1    8    7   39 o   89.820   10.146   95.149   20.527   0.0000   0.0000   95.149   20.527  ?   ?    89.820   10.146 0.000000 10.14631 
1 1 1    8    7   40 o  160.932   6.7330  300.123   24.785  292.828   33.048  309.501   37.469  158.235   9.1496  162.335   10.119 -4.100708 13.64200 
1 1 1    8    7   41 o  175.110   6.9357  356.421   27.787  348.961   37.171  365.870   41.834  172.246   9.4499  175.903   10.421 -3.656403 14.06757 
1 1 1    8    7   42 o  118.209   6.4437  162.750   17.396  140.404   22.731  194.337   27.025  108.861   9.1942  128.160   9.2609 -19.29862 13.04986 
1 1 1    8    7   43 o   57.815   7.1695   39.638   9.2989   33.972   12.100   47.813   14.533   52.511   10.419   62.508   10.515 -9.997078 14.80297 
1 1 1    8    7   44 o   22.210   8.7148   3.6441   6.4739  -1.4793   8.5367   10.579   9.9318   21.068   9.2359   31.206   11.074 -10.13850 14.41985 
1 1 1    8    7   45 o   57.481   7.4524   39.626   9.5892   33.402   12.642   48.057   14.715   51.403   11.057   62.066   10.730 -10.66302 15.40740 
1 1 1    8    7   46 o   17.203   7.4708  -0.5433   5.4733  -3.9590   7.2484   3.9878   8.3483   17.765   8.0901   24.313   9.7793 -6.547173 12.69186 
1 1 1    8    7   47 o   11.448   5.6508 -11.5111   5.3646 -11.5111   5.3646   0.0000   0.0000   11.448   5.6508  ?   ?  0.000000 5.650808 
1 1 1    8    7   48 f   25.119   10.037   4.8364   8.7328   4.8364   8.7328   0.0000   0.0000   25.119   10.037  ?   ?  0.000000 10.03660 
1 1 1    8    7   49 o   36.413   9.0600   17.001   7.5321   19.792   9.5181   12.325   12.320   38.840   10.459   32.696   12.220 6.143723 16.08451 
1 1 1    8    7   50 o   57.993   10.428   43.858   13.354   43.858   13.354   0.0000   0.0000   57.993   10.428  ?   ?  0.000000 10.42836 
1 1 1    8    8    0 o  246.430   11.150  698.700   62.828   0.0000   0.0000  698.700   62.828  ?   ?   246.430   11.150 0.000000 11.15039 
1 1 1    8    8    1 o  477.238   17.098  2623.86  186.754   0.0000   0.0000  2623.86  186.754  ?   ?   477.238   17.098 0.000000 17.09770 
1 1 1    8    8    2 o  819.078   19.197  7725.22  360.453  7625.12  510.260  7824.93  509.257  811.360   27.473  822.060   27.060 -10.70050 38.56167 
1 1 1    8    8    3 o  646.519   15.521  4805.16  230.042  4882.78  325.656  4727.86  325.002  650.420   21.872  639.942   22.187 10.47748 31.15528 
1 1 1    8    8    4 o  499.841   12.561  2871.05  143.821  2777.24  203.603  2964.48  203.185  490.921   18.123  507.312   17.497 -16.39044 25.19080 
1 1 1    8    8    5 f  320.228   9.2051  1177.62   67.505  1137.93   95.708  1216.91   95.227  314.455   13.307  325.250   12.796 -10.79520 18.46136 
1 1 1    8    8    6 o  329.641   9.3727  1247.95   70.756  1290.66  100.327  1205.68   99.803  334.934   13.092  323.665   13.480 11.26889 18.79130 
1 1 1    8    8    7 o  314.709   9.1438  1137.52   65.898  1168.16   93.330  1107.05   93.060  318.620   12.804  310.130   13.119 8.490051 18.33146 
1 1 1    8    8    8 o  139.317   6.7358  223.141   21.449  189.829   30.405  256.142   30.263  128.165   10.439  149.136   8.8920 -20.97179 13.71254 
1 1 1    8    8    9 o  896.003   29.882  9339.05  612.924  9339.05  612.924   0.0000   0.0000  896.003   29.882  ?   ?  0.000000 29.88175 
1 1 1    8    8   10 o  842.968   28.213  8256.24  544.440  8256.24  544.440   0.0000   0.0000  842.968   28.213  ?   ?  0.000000 28.21318 
1 1 1    8    8   11 o  516.721   18.432  3080.05  217.993  3080.05  217.993   0.0000   0.0000  516.721   18.432  ?   ?  0.000000 18.43246 
1 1 1    8    8   13 o  728.545   24.554  6134.16  409.503  6134.16  409.503   0.0000   0.0000  728.545   24.554  ?   ?  0.000000 24.55402 
1 1 1    8    8   14 o  442.429   16.166  2252.42  163.685  2252.42  163.685   0.0000   0.0000  442.429   16.166  ?   ?  0.000000 16.16577 
1 1 1    8    8   15 o  700.176   16.722  5632.33  268.408  5802.05  377.977  5459.70  381.218  709.503   23.270  688.073   24.206 21.43066 33.57697 
1 1 1    8    8   16 o  267.595   8.3173  821.984   50.961  801.644   70.607  844.101   73.625  264.068   11.693  270.971   11.881 -6.903442 16.66982 
1 1 1    8    8   17 o  266.098   8.2536  812.783   50.287  807.872   69.554  818.162   72.791  265.114   11.471  266.770   11.933 -1.655945 16.55251 
1 1 1    8    8   18 f  570.078   13.914  3730.26  181.837  3759.85  254.955  3699.61  259.416  571.626   19.484  566.965   19.990 4.660950 27.91525 
1 1 1    8    8   19 o  556.147   13.543  3550.26  172.669  3475.54  241.712  3628.13  246.748  549.539   19.216  561.490   19.198 -11.95038 27.16283 
1 1 1    8    8   20 o  1343.78   30.599 20861.66  942.617 20661.99  1330.08 21063.13  1336.06  1331.27   43.642  1344.26   43.412 -12.99194 61.55672 
1 1 1    8    8   21 o  966.721   22.490 10764.12  498.412 11163.48  701.617 10357.28  708.151  981.813   31.212  945.175   32.732 36.63788 45.22802 
1 1 1    8    8   22 o  779.815   18.244  6996.56  326.138  6977.54  457.884  7016.14  464.648  776.894   25.745  778.962   26.057 -2.068054 36.63013 
1 1 1    8    8   23 o  708.955   24.043  5813.43  390.187   0.0000   0.0000  5813.43  390.187  ?   ?   708.955   24.043 0.000000 24.04272 
1 1 1    8    8   24 o  510.178   18.206  3004.51  212.591   0.0000   0.0000  3004.51  212.591  ?   ?   510.178   18.206 0.000000 18.20626 
1 1 1    8    8   25 o  270.782   11.945  844.738   73.968   0.0000   0.0000  844.738   73.968  ?   ?   270.782   11.945 0.000000 11.94527 
1 1 1    8    8   26 o  248.273   7.6890  708.350   43.710  683.837   59.381  737.340   64.575  243.643   10.657  252.952   11.163 -9.309433 15.43366 
1 1 1    8    8   27 o  563.054   19.301  3682.93  248.763  3682.93  248.763   0.0000   0.0000  563.054   19.301  ?   ?  0.000000 19.30095 
1 1 1    8    8   28 o  349.392   9.5786  1405.31   76.649  1474.58  105.568  1328.09  111.469  357.282   12.910  338.725   14.388 18.55692 19.33097 
1 1 1    8    8   29 o  388.710   10.285  1741.37   91.572  1779.89  126.597  1699.10  132.617  392.053   14.109  382.743   15.144 9.309723 20.69805 
1 1 1    8    8   30 o  115.851   6.0874  154.554   16.110  162.936   21.410  143.613   24.460  118.776   7.9081  111.252   9.6872 7.523903 12.50523 
1 1 1    8    8   31 o  199.604   6.9839  458.566   31.908  430.798   43.020  492.519   47.571  193.076   9.7511  206.421   10.083 -13.34485 14.02712 
1 1 1    8    8   32 o  270.063   8.0363  840.422   49.698  764.555   67.758  928.753   73.113  256.845   11.537  283.199   11.284 -26.35413 16.13818 
1 1 1    8    8   33 o  484.959   17.208  2760.91  191.010  2760.91  191.010   0.0000   0.0000  484.959   17.208  ?   ?  0.000000 17.20844 
1 1 1    8    8   34 o  168.402   8.9399  328.189   34.389  328.189   34.389   0.0000   0.0000  168.402   8.9399  ?   ?  0.000000 8.939933 
1 1 1    8    8   36 o  257.070   7.9921  763.325   47.042  785.214   63.882  737.393   69.531  259.937   10.744  251.420   12.099 8.516220 16.18071 
1 1 1    8    8   37 o  251.896   7.8516  733.385   45.285  713.355   61.323  757.409   67.159  247.501   10.834  254.781   11.528 -7.279175 15.82025 
1 1 1    8    8   38 f  131.357   6.5214  199.445   19.576  210.025   25.871  185.271   29.944  134.433   8.4374  125.749   10.483 8.683876 13.45630 
1 1 1    8    8   39 o  148.438   10.235  258.242   34.614   0.0000   0.0000  258.242   34.614  ?   ?   148.438   10.235 0.000000 10.23483 
1 1 1    8    8   41 f   29.747   10.363   9.4526   8.6699   9.4526   8.6699   0.0000   0.0000   29.747   10.363  ?   ?  0.000000 10.36325 
1 1 1    8    8   42 o  132.568   6.5553  204.821   19.860  193.890   26.149  219.721   30.529  128.057   8.9642  135.929   9.8644 -7.872116 13.32900 
1 1 1    8    8   43 o   74.130   6.8141   64.680   11.450   70.213   15.022   57.008   17.688   76.653   8.7028   67.811   11.807 8.842636 14.66818 
1 1 1    8    8   44 o   54.537   7.4525   35.591   9.0740   32.385   11.569   40.716   14.626   51.080   10.237   56.899   11.607 -5.819885 15.47641 
1 1 1    8    8   45 o  109.620   6.5715  141.631   16.438  148.544   21.347  131.559   25.766  111.302   8.4289  103.084   11.077 8.218307 13.91926 
1 1 1    8    8   46 o   41.320   8.4692   21.173   7.7526   25.153   9.9792   15.114   12.313   44.583   10.010   35.533   12.352 9.049950 15.89842 
1 1 1    8    8   47 f  110.129   6.6259  144.011   16.651  139.811   21.566  150.210   26.200  107.059   8.8665  109.651   10.553 -2.591957 13.78333 
1 1 1    8    8   48 o   44.393   11.044   25.798   11.193   25.798   11.193   0.0000   0.0000   44.393   11.044  ?   ?  0.000000 11.04371 
1 1 1    8    8   49 o   29.720   10.607   10.380   9.1248   10.380   9.1248   0.0000   0.0000   29.720   10.607  ?   ?  0.000000 10.60722 
1 1 1    8    8   50 o   23.321   9.3540   4.1947   7.6153   4.1947   7.6153   0.0000   0.0000   23.321   9.3540  ?   ?  0.000000 9.353991 
1 1 1    8    9    0 f  220.990   10.521  562.005   53.145   0.0000   0.0000  562.005   53.145  ?   ?   220.990   10.521 0.000000 10.52064 
1 1 1    8    9    1 o  418.854   15.461  2020.93  148.197   0.0000   0.0000  2020.93  148.197  ?   ?   418.854   15.461 0.000000 15.46055 
1 1 1    8    9    2 o  124.872   9.0423  179.878   25.709   0.0000   0.0000  179.878   25.709  ?   ?   124.872   9.0423 0.000000 9.042258 
1 1 1    8    9    3 o  629.000   15.172  4549.82  218.768  4493.84  309.851  4605.47  308.921  623.682   21.705  631.465   21.371 -7.783142 30.46001 
1 1 1    8    9    4 o  666.277   15.943  5106.86  243.521  5169.81  344.806  5044.21  343.977  668.797   22.522  660.558   22.749 8.239014 32.01182 
1 1 1    8    9    5 o  218.169   7.5565  546.684   37.736  542.222   53.571  551.080   53.165  217.044   10.801  218.829   10.630 -1.784134 15.15405 
1 1 1    8    9    6 o  487.756   12.349  2734.94  137.973  2682.34  195.461  2787.17  194.786  482.292   17.709  491.704   17.307 -9.411957 24.76181 
1 1 1    8    9    7 o  617.341   14.974  4383.47  211.921  4268.66  299.998  4497.83  299.406  607.705   21.568  623.967   20.961 -16.26221 30.07596 
1 1 1    8    9    8 f  200.909   10.537  464.752   48.363  464.752   48.363   0.0000   0.0000  200.909   10.537  ?   ?  0.000000 10.53744 
1 1 1    8    9    9 o  101.215   6.4492  117.979   14.886  117.517   21.129  118.435   20.977  100.764   9.2500  101.171   9.1430 -0.4070740 13.00602 
1 1 1    8    9   10 o  861.072   28.784  8616.09  567.388  8616.09  567.388   0.0000   0.0000  861.072   28.784  ?   ?  0.000000 28.78407 
1 1 1    8    9   12 o  160.056   9.9060  295.117   36.169  295.117   36.169   0.0000   0.0000  160.056   9.9060  ?   ?  0.000000 9.906010 
1 1 1    8    9   13 o  1100.92   36.199 14097.90  912.347 14097.90  912.347   0.0000   0.0000  1100.92   36.199  ?   ?  0.000000 36.19905 
1 1 1    8    9   14 o  1200.91   39.275 16772.26  1079.79 16772.26  1079.79   0.0000   0.0000  1200.91   39.275  ?   ?  0.000000 39.27485 
1 1 1    8    9   15 o  557.015   19.389  3570.84  247.211  3570.84  247.211   0.0000   0.0000  557.015   19.389  ?   ?  0.000000 19.38938 
1 1 1    8    9   16 o  1424.52   46.332 23636.46  1511.02 23636.46  1511.02   0.0000   0.0000  1424.52   46.332  ?   ?  0.000000 46.33174 
1 1 1    8    9   17 o  589.141   20.225  3994.56  272.749  3994.56  272.749   0.0000   0.0000  589.141   20.225  ?   ?  0.000000 20.22499 
1 1 1    8    9   18 o  665.330   15.934  5083.52  243.028  5124.95  341.044  5040.79  346.405  667.057   22.334  661.473   22.878 5.584656 31.97217 
1 1 1    8    9   19 o   93.771   6.1150  101.246   13.073   80.696   17.367  128.117   19.859   83.367   9.2423  105.368   8.2883 -22.00106 12.41436 
1 1 1    8    9   20 o  275.030   8.2181  868.319   51.756  810.442   70.837  934.596   75.804  265.487   11.668  285.138   11.621 -19.65082 16.46764 
1 1 1    8    9   21 o  943.720   21.795 10258.86  471.520 10193.31  663.493 10325.75  670.216  937.878   30.902  943.920   31.015 -6.041931 43.78185 
1 1 1    8    9   22 o  1393.97   31.764 22549.87  1015.06 22160.53  1431.85 22943.23  1439.21  1372.30   45.578  1396.80   45.005 -24.49951 64.05262 
1 1 1    8    9   23 o  1025.80   23.545 12163.36  553.689 11913.62  779.185 12418.11  786.942  1010.26   33.691  1031.65   33.318 -21.39453 47.38359 
1 1 1    8    9   24 o  687.784   16.386  5450.57  258.360  5532.99  361.555  5364.57  369.320  690.899   22.859  679.998   23.728 10.90173 32.94783 
1 1 1    8    9   25 f  271.400   12.052  848.921   74.794   0.0000   0.0000  848.921   74.794  ?   ?   271.400   12.052 0.000000 12.05155 
1 1 1    8    9   26 o  429.776   16.056  2136.29  157.914   0.0000   0.0000  2136.29  157.914  ?   ?   429.776   16.056 0.000000 16.05625 
1 1 1    8    9   27 o  198.029   7.0464  450.852   31.937  477.816   42.861  417.193   47.889  203.661   9.2041  190.055   11.039 13.60576 14.37267 
1 1 1    8    9   28 o  241.742   7.6691  672.148   42.447  682.621   57.452  659.560   62.987  243.283   10.325  238.947   11.533 4.335876 15.47928 
1 1 1    8    9   29 f  407.518   10.672  1915.09   99.612  1953.17  137.633  1873.21  144.352  410.464   14.650  401.624   15.709 8.840240 21.48016 
1 1 1    8    9   30 o  129.106   6.1553  191.878   18.165  171.888   24.050  218.430   27.718  121.909   8.6620  137.476   8.8419 -15.56736 12.37773 
1 1 1    8    9   31 o  128.473   6.1915  190.081   18.181  181.590   24.114  201.269   27.678  125.305   8.4438  131.842   9.2156 -6.537399 12.49898 
1 1 1    8    9   32 f  355.125   13.394  1466.24  108.842  1466.24  108.842   0.0000   0.0000  355.125   13.394  ?   ?  0.000000 13.39350 
1 1 1    8    9   33 o  208.738   7.2129  502.102   34.464  507.221   46.393  495.798   51.481  209.354   9.6929  206.716   10.902 2.637695 14.58793 
1 1 1    8    9   34 o  239.412   11.515  666.143   63.011   0.0000   0.0000  666.143   63.011  ?   ?   239.412   11.515 0.000000 11.51454 
1 1 1    8    9   35 o  166.764   8.8909  322.107   33.867  322.107   33.867   0.0000   0.0000  166.764   8.8909  ?   ?  0.000000 8.890940 
1 1 1    8    9   36 o   75.905   8.0605   67.242   13.812   67.242   13.812   0.0000   0.0000   75.905   8.0605  ?   ?  0.000000 8.060486 
1 1 1    8    9   37 o  221.650   7.3691  567.529   37.392  507.170   49.835  645.283   56.562  208.690   10.450  235.438   10.506 -26.74760 14.81832 
1 1 1    8    9   38 o  181.017   6.8877  378.780   28.530  344.198   37.563  425.931   43.861  171.861   9.5719  191.080   10.048 -19.21941 13.87761 
1 1 1    8    9   39 o   26.311   9.4772   6.8031   7.3024   10.336   9.4002   1.4261   11.596   31.176   10.795   26.657   11.202 4.518932 15.55659 
1 1 1    8    9   40 o  100.765   6.5747  118.026   15.105  139.404   19.497   85.937   23.888  109.241   7.8375   84.175   12.780 25.06640 14.99219 
1 1 1    8    9   41 o  127.547   10.487  193.585   30.393   0.0000   0.0000  193.585   30.393  ?   ?   127.547   10.487 0.000000 10.48705 
1 1 1    8    9   42 f  138.637   10.490  230.018   33.092   0.0000   0.0000  230.018   33.092  ?   ?   138.637   10.490 0.000000 10.48999 
1 1 1    8    9   43 o   54.321   7.4774   35.223   9.0646   44.247   11.371   19.488   15.014   60.708   8.3949   40.448   13.652 20.26036 16.02659 
1 1 1    8    9   44 o  151.201   6.8641  268.775   23.730  272.110   31.000  264.055   36.881  150.789   9.0089  147.009   11.024 3.780365 14.23686 
1 1 1    8    9   45 o   15.286   7.0104  -3.6989   5.5707   8.3735   7.1990 -21.7170   8.7949   27.336   9.4477   13.925   6.9353 13.41067 11.72001 
1 1 1    8    9   46 o   55.877   7.6138   37.811   9.4994   34.132   12.035   43.889   15.471   51.862   10.484   58.210   11.993 -6.348637 15.92923 
1 1 1    8    9   47 o   48.403   8.3127   28.923   8.8917   19.455   11.094   45.933   14.869   38.796   11.589   59.757   11.267 -20.96144 16.16299 
1 1 1    8    9   48 o   82.611   6.9379   82.053   13.018   73.977   16.519   95.285   21.145   76.823   9.5881   86.250   10.940 -9.427376 14.54711 
1 1 1    8    9   49 o   26.826   9.8772   7.8668   7.9937   7.8668   7.9937   0.0000   0.0000   26.826   9.8772  ?   ?  0.000000 9.877221 
1 1 1    8    9   50 o   62.211   9.9664   49.835   13.734   49.835   13.734   0.0000   0.0000   62.211   9.9664  ?   ?  0.000000 9.966436 
1 1 1    8   10    0 o  473.471   11.965  2577.33  129.764  2640.00  184.745  2516.30  182.309  478.488   16.869  467.098   17.054 11.38986 23.98744 
1 1 1    8   10    1 o  276.002   11.722  876.680   73.996   0.0000   0.0000  876.680   73.996  ?   ?   276.002   11.722 0.000000 11.72163 
1 1 1    8   10    2 o  371.226   14.157  1586.95  120.255   0.0000   0.0000  1586.95  120.255  ?   ?   371.226   14.157 0.000000 14.15671 
1 1 1    8   10    3 o  229.231   10.802  604.749   56.602   0.0000   0.0000  604.749   56.602  ?   ?   229.231   10.802 0.000000 10.80156 
1 1 1    8   10    4 o  382.676   10.295  1682.58   90.230  1625.88  128.092  1738.42  127.124  375.671   14.903  388.552   14.296 -12.88101 20.65145 
1 1 1    8   10    5 o  655.729   15.752  4948.09  236.792  4773.97  335.304  5121.31  334.447  642.305   22.808  665.518   21.951 -23.21375 31.65550 
1 1 1    8   10    6 o  369.755   10.069  1570.84   85.269  1561.40  120.948  1580.16  120.233  368.189   14.357  370.419   14.185 -2.229889 20.18266 
1 1 1    8   10    7 o  284.274   12.263  930.279   79.730  930.279   79.730   0.0000   0.0000  284.274   12.263  ?   ?  0.000000 12.26339 
1 1 1    8   10    8 o  312.740   9.1077  1123.51   65.227  1125.31   92.566  1121.74   91.927  312.646   12.943  312.156   12.874 0.4895020 18.25535 
1 1 1    8   10    9 o  673.800   16.157  5224.94  249.577  5297.42  353.358  5152.79  352.553  676.733   22.810  667.349   23.080 9.384766 32.44912 
1 1 1    8   10   11 o  660.942   22.621  5045.36  342.236  5045.36  342.236   0.0000   0.0000  660.942   22.621  ?   ?  0.000000 22.62060 
1 1 1    8   10   12 o  625.158   21.541  4507.40  308.249  4507.40  308.249   0.0000   0.0000  625.158   21.541  ?   ?  0.000000 21.54080 
1 1 1    8   10   13 o  692.578   23.541  5532.30  373.215  5532.30  373.215   0.0000   0.0000  692.578   23.541  ?   ?  0.000000 23.54087 
1 1 1    8   10   14 o  916.084   30.278  9699.97  634.981  9699.97  634.981   0.0000   0.0000  916.084   30.278  ?   ?  0.000000 30.27772 
1 1 1    8   10   15 o  403.539   15.119  1872.27  139.614  1872.27  139.614   0.0000   0.0000  403.539   15.119  ?   ?  0.000000 15.11860 
1 1 1    8   10   16 o  938.989   30.900 10185.67  664.248 10185.67  664.248   0.0000   0.0000  938.989   30.900  ?   ?  0.000000 30.90029 
1 1 1    8   10   17 o  765.076   25.520  6748.85  446.961  6748.85  446.961   0.0000   0.0000  765.076   25.520  ?   ?  0.000000 25.51965 
1 1 1    8   10   18 o  604.702   20.672  4210.31  286.138  4210.31  286.138   0.0000   0.0000  604.702   20.672  ?   ?  0.000000 20.67163 
1 1 1    8   10   19 f  556.499   19.181  3565.22  244.330  3565.22  244.330   0.0000   0.0000  556.499   19.181  ?   ?  0.000000 19.18061 
1 1 1    8   10   20 o  870.349   20.193  8717.31  402.891  8567.61  566.152  8870.90  573.466  860.628   28.736  875.781   28.602 -15.15350 40.54424 
1 1 1    8   10   21 o  381.170   10.268  1668.56   89.638  1742.29  123.575  1586.69  130.220  389.202   13.872  371.247   15.334 17.95532 20.67780 
1 1 1    8   10   22 o  314.597   8.9030  1136.57   64.144  1116.60   87.671  1159.57   94.095  311.551   12.299  317.437   12.958 -5.886230 17.86545 
1 1 1    8   10   23 f  477.646   11.889  2621.44  130.185  2531.83  180.451  2718.71  188.001  468.542   16.827  485.531   16.916 -16.98914 23.86052 
1 1 1    8   10   24 o  484.392   12.054  2697.98  133.853  2643.93  185.537  2756.64  193.293  478.484   16.941  488.515   17.287 -10.03043 24.20453 
1 1 1    8   10   25 o  552.201   13.639  3512.57  172.653  3648.77  240.232  3367.07  248.305  561.279   18.696  538.702   20.142 22.57727 27.48195 
1 1 1    8   10   26 o  464.048   17.082  2494.85  181.408   0.0000   0.0000  2494.85  181.408  ?   ?   464.048   17.082 0.000000 17.08192 
1 1 1    8   10   27 o  374.777   14.674  1625.55  125.830   0.0000   0.0000  1625.55  125.830  ?   ?   374.777   14.674 0.000000 14.67418 
1 1 1    8   10   28 o  428.809   16.146  2134.78  158.431   0.0000   0.0000  2134.78  158.431  ?   ?   428.809   16.146 0.000000 16.14560 
1 1 1    8   10   29 o  261.285   8.0107  785.767   47.926  791.337   64.830  779.055   71.167  261.767   10.827  259.503   11.995 2.264008 16.15888 
1 1 1    8   10   30 o  344.160   9.4007  1365.55   74.099  1317.79  101.487  1420.08  108.442  337.148   13.156  349.890   13.545 -12.74225 18.88267 
1 1 1    8   10   31 o  184.162   9.2064  391.889   38.744  391.889   38.744   0.0000   0.0000  184.162   9.2064  ?   ?  0.000000 9.206383 
1 1 1    8   10   32 o  193.372   7.0850  430.791   31.355  469.307   41.975  382.173   47.160  201.517   9.1098  181.367   11.400 20.14948 14.59304 
1 1 1    8   10   33 o   45.068   10.199   24.405   10.291   0.0000   0.0000   24.405   10.291  ?   ?    45.068   10.199 0.000000 10.19910 
1 1 1    8   10   34 o  209.041   7.1701  503.799   34.309  471.282   45.869  545.096   51.693  201.628   9.9545  216.762   10.433 -15.13408 14.42036 
1 1 1    8   10   35 o  130.075   6.3094  195.166   18.758  192.650   24.525  198.713   29.118  128.927   8.3426  130.681   9.7906 -1.753998 12.86291 
1 1 1    8   10   36 o  167.615   6.6427  324.172   25.474  290.478   33.556  370.001   39.135  158.138   9.2972  178.467   9.6009 -20.32860 13.36466 
1 1 1    8   10   37 o  205.704   9.7119  492.006   45.669  492.006   45.669   0.0000   0.0000  205.704   9.7119  ?   ?  0.000000 9.711904 
1 1 1    8   10   38 o  206.492   9.7500  497.113   46.023  497.113   46.023   0.0000   0.0000  206.492   9.7500  ?   ?  0.000000 9.749960 
1 1 1    8   10   39 o   79.903   6.9670   74.420   12.634   71.470   16.620   78.458   19.445   77.727   9.5265   81.175   10.710 -3.447968 14.33416 
1 1 1    8   10   40 o   55.473   8.1085   36.563   10.007   41.872   13.151   29.260   15.423   58.931   10.097   48.662   13.401 10.26923 16.77935 
1 1 1    8   10   41 o  106.343   6.5512  131.808   15.893  134.822   20.492  127.259   25.178  106.986   8.4231  103.030   10.821 3.956329 13.71321 
1 1 1    8   10   42 o   86.939   6.6242   88.540   13.103   89.684   16.754   86.739   21.025   86.901   8.5196   84.432   11.133 2.468452 14.01905 
1 1 1    8   10   43 o   43.123   12.633   23.379   13.288   0.0000   0.0000   23.379   13.288  ?   ?    43.123   12.633 0.000000 12.63273 
1 1 1    8   10   44 o   72.424   11.724   65.751   18.800   0.0000   0.0000   65.751   18.800  ?   ?    72.424   11.724 0.000000 11.72367 
1 1 1    8   10   45 o   79.003   6.7931   74.093   12.184   68.048   15.503   83.859   19.703   74.599   9.2643   82.095   10.725 -7.495491 14.17261 
1 1 1    8   10   46 o   26.127   9.0511   7.6833   6.6089   8.6903   8.1506   5.7504   11.292   28.081   10.025   28.099   11.348 -0.1836014E-01 15.14203 
1 1 1    8   10   47 o   27.376   9.1472   8.8368   6.7416   4.7815   8.3240   16.568   11.493   24.755   9.8291   36.225   11.938 -11.47094 15.46380 
1 1 1    8   10   48 o   20.954   8.9091   1.0568   7.4784   1.0568   7.4784   0.0000   0.0000   20.954   8.9091  ?   ?  0.000000 8.909071 
1 1 1    8   10   49 o   66.799   9.6230   56.817   14.312   56.817   14.312   0.0000   0.0000   66.799   9.6230  ?   ?  0.000000 9.623000 
1 1 1    8   11    0 o  312.867   12.898  1126.97   92.312  1126.97   92.312   0.0000   0.0000  312.867   12.898  ?   ?  0.000000 12.89824 
1 1 1    8   11    1 o  249.128   7.9064  712.856   45.097  752.361   64.848  675.857   62.758  255.699   11.089  242.302   11.330 13.39624 15.85346 
1 1 1    8   11    2 o  202.006   10.102  469.697   46.631   0.0000   0.0000  469.697   46.631  ?   ?   202.006   10.102 0.000000 10.10160 
1 1 1    8   11    3 o  261.719   11.428  788.331   68.398   0.0000   0.0000  788.331   68.398  ?   ?   261.719   11.428 0.000000 11.42770 
1 1 1    8   11    4 o  876.862   20.504  8874.85  412.158  8581.32  583.630  9166.88  582.132  858.478   29.701  887.799   28.640 -29.32147 41.25991 
1 1 1    8   11    5 o  519.876   12.952  3106.46  154.359  3040.59  218.867  3171.65  217.729  513.247   18.633  524.299   18.142 -11.05212 26.00621 
1 1 1    8   11    6 o  184.775   7.1068  392.238   30.047  402.711   42.799  382.058   42.195  187.021   10.019  182.138   10.146 4.883499 14.25891 
1 1 1    8   11    7 o  383.217   14.692  1691.50  128.831  1691.50  128.831   0.0000   0.0000  383.217   14.692  ?   ?  0.000000 14.69207 
1 1 1    8   11    8 o  387.539   10.435  1725.53   92.618  1707.41  131.464  1743.38  130.504  385.024   14.923  389.097   14.657 -4.072601 20.91670 
1 1 1    8   11    9 f  754.540   25.401  6591.36  438.747   0.0000   0.0000  6591.36  438.747  ?   ?   754.540   25.401 0.000000 25.40110 
1 1 1    8   11   10 o   28.772   7.1967   9.8686   4.7343   12.690   6.6671   6.9987   6.7240   32.696   8.7307   26.203   9.1266 6.493181 12.63013 
1 1 1    8   11   11 o  530.689   18.841  3244.53  228.853  3244.53  228.853   0.0000   0.0000  530.689   18.841  ?   ?  0.000000 18.84111 
1 1 1    8   11   12 o  277.620   12.178  886.346   77.316  886.346   77.316   0.0000   0.0000  277.620   12.178  ?   ?  0.000000 12.17795 
1 1 1    8   11   13 o  547.009   19.267  3444.36  241.232  3444.36  241.232   0.0000   0.0000  547.009   19.267  ?   ?  0.000000 19.26723 
1 1 1    8   11   14 o  365.046   14.306  1532.11  119.487  1532.11  119.487   0.0000   0.0000  365.046   14.306  ?   ?  0.000000 14.30594 
1 1 1    8   11   15 o  528.264   18.618  3210.61  225.112  3210.61  225.112   0.0000   0.0000  528.264   18.618  ?   ?  0.000000 18.61780 
1 1 1    8   11   16 o  941.078   30.993 10233.79  667.722 10233.79  667.722   0.0000   0.0000  941.078   30.993  ?   ?  0.000000 30.99299 
1 1 1    8   11   17 o  1174.25   38.332 16002.07  1030.48 16002.07  1030.48   0.0000   0.0000  1174.25   38.332  ?   ?  0.000000 38.33204 
1 1 1    8   11   18 o  219.598   10.512  554.528   52.764  554.528   52.764   0.0000   0.0000  219.598   10.512  ?   ?  0.000000 10.51162 
1 1 1    8   11   19 o  791.164   26.281  7228.86  475.992  7228.86  475.992   0.0000   0.0000  791.164   26.281  ?   ?  0.000000 26.28075 
1 1 1    8   11   20 o  464.987   16.505  2488.67  175.661  2488.67  175.661   0.0000   0.0000  464.987   16.505  ?   ?  0.000000 16.50528 
1 1 1    8   11   21 o  393.778   14.440  1784.43  130.134  1784.43  130.134   0.0000   0.0000  393.778   14.440  ?   ?  0.000000 14.44032 
1 1 1    8   11   22 o  1023.90   23.889 12123.33  560.729 12490.01  788.418 11748.00  797.642  1034.48   33.289  1002.43   34.762 32.04315 48.13103 
1 1 1    8   11   23 o  222.969   7.4292  571.098   37.921  562.975   50.634  581.475   57.226  221.177   10.012  224.684   11.145 -3.506546 14.98182 
1 1 1    8   11   24 o  340.131   9.4215  1329.94   73.391  1355.14  100.086  1300.62  107.941  342.927   12.753  335.755   14.055 7.171570 18.97864 
1 1 1    8   11   25 o  274.530   8.1718  866.343   51.372  840.312   69.336  898.025   76.492  270.027   11.225  279.058   11.985 -9.030792 16.42093 
1 1 1    8   11   26 o  308.255   8.8767  1093.07   62.663  1137.59   85.165  1040.51   92.528  314.041   11.851  300.039   13.487 14.00198 17.95388 
1 1 1    8   11   27 o  126.069   6.1167  182.881   17.625  157.658   23.014  218.660   27.409  116.783   8.6578  137.629   8.7324 -20.84595 12.29681 
1 1 1    8   11   28 o  259.630   11.985  779.455   71.142   0.0000   0.0000  779.455   71.142  ?   ?   259.630   11.985 0.000000 11.98526 
1 1 1    8   11   29 o  173.888   10.348  349.755   41.062   0.0000   0.0000  349.755   41.062  ?   ?   173.888   10.348 0.000000 10.34769 
1 1 1    8   11   31 o  338.001   9.4203  1318.66   72.922  1336.44   99.599  1298.11  107.058  339.272   12.829  333.951   14.015 5.321106 19.00031 
1 1 1    8   11   32 o  138.174   9.9112  221.636   31.186   0.0000   0.0000  221.636   31.186  ?   ?   138.174   9.9112 0.000000 9.911192 
1 1 1    8   11   33 o  145.236   6.4496  243.122   21.420  245.226   28.157  240.230   33.002  145.574   8.4739  143.796   10.075 1.777939 13.16480 
1 1 1    8   11   34 o  126.931   6.2601  185.800   18.160  178.532   23.725  196.081   28.218  124.114   8.3879  129.896   9.5429 -5.781319 12.70522 
1 1 1    8   11   35 o  276.798   11.333  891.606   71.761  891.606   71.761   0.0000   0.0000  276.798   11.333  ?   ?  0.000000 11.33300 
1 1 1    8   11   36 o  301.341   8.6384  1051.02   59.613  959.433   80.576  1161.78   88.607  286.472   12.298  315.292   12.283 -28.81998 17.38111 
1 1 1    8   11   37 o   71.665   6.4540   59.682   10.490   58.435   13.016   61.993   17.719   70.611   8.1925   72.139   11.067 -1.528152 13.76954 
1 1 1    8   11   38 o  305.974   8.9897  1088.66   62.988  1102.94   85.381  1071.61   93.301  306.151   12.190  300.838   13.564 5.313049 18.23625 
1 1 1    8   11   39 o  117.522   8.6988  161.684   23.270  161.684   23.270   0.0000   0.0000  117.522   8.6988  ?   ?  0.000000 8.698795 
1 1 1    8   11   40 o  199.208   9.8666  467.815   44.918  467.815   44.918   0.0000   0.0000  199.208   9.8666  ?   ?  0.000000 9.866641 
1 1 1    8   11   41 o  130.700   8.8832  201.686   26.458  201.686   26.458   0.0000   0.0000  130.700   8.8832  ?   ?  0.000000 8.883220 
1 1 1    8   11   42 o   42.542   8.9630   22.147   8.4648   19.327   11.291   25.766   12.790   39.590   11.658   45.319   12.089 -5.728691 16.79398 
1 1 1    8   11   43 o   41.641   8.2955   21.178   7.6407   20.443   9.5932   22.453   12.636   40.479   10.311   42.244   12.303 -1.764828 16.05236 
1 1 1    8   11   44 o   96.812   6.6657  110.575   14.703  107.499   18.658  115.615   23.884   94.513   8.7094   96.748   10.962 -2.234932 14.00041 
1 1 1    8   11   46 o   83.079   11.621   87.990   21.528   0.0000   0.0000   87.990   21.528  ?   ?    83.079   11.621 0.000000 11.62080 
1 1 1    8   11   47 o   27.071   9.1845   8.5643   6.7959   1.7173   8.5924   20.003   11.106   22.777   9.6107   39.155   11.570 -16.37757 15.04100 
1 1 1    8   11   48 o   68.877   9.7128   60.088   14.911   60.088   14.911   0.0000   0.0000   68.877   9.7128  ?   ?  0.000000 9.712844 
1 1 1    8   12    0 o  229.064   10.572  603.736   55.368  603.736   55.368   0.0000   0.0000  229.064   10.572  ?   ?  0.000000 10.57238 
1 1 1    8   12    1 o  433.689   11.210  2161.61  111.361  2161.61  111.361   0.0000   0.0000  433.689   11.210  ?   ?  0.000000 11.21039 
1 1 1    8   12    2 o  259.281   8.0961  772.133   48.063  763.513   69.092  780.216   66.903  257.541   11.733  260.394   11.234 -2.853180 16.24443 
1 1 1    8   12    3 o  904.546   29.996  9524.74  621.143   0.0000   0.0000  9524.74  621.143  ?   ?   904.546   29.996 0.000000 29.99597 
1 1 1    8   12    4 o  204.354   10.189  480.646   47.584   0.0000   0.0000  480.646   47.584  ?   ?   204.354   10.189 0.000000 10.18939 
1 1 1    8   12    5 o  235.842   7.7702  638.834   41.952  643.241   60.055  634.635   58.630  236.407   11.112  234.833   10.921 1.573624 15.58039 
1 1 1    8   12    6 o  544.890   19.175  3426.03  239.150  3426.03  239.150   0.0000   0.0000  544.890   19.175  ?   ?  0.000000 19.17520 
1 1 1    8   12    7 o  186.657   7.1534  400.228   30.553  366.704   43.560  432.689   42.864  178.401   10.700  193.923   9.6725 -15.52222 14.42402 
1 1 1    8   12    8 o  192.091   10.196  424.709   44.740   0.0000   0.0000  424.709   44.740  ?   ?   192.091   10.196 0.000000 10.19646 
1 1 1    8   12    9 o  417.757   11.014  2004.64  105.389  1948.39  149.627  2060.02  148.464  411.374   15.896  423.076   15.333 -11.70212 22.08581 
1 1 1    8   12   10 o  121.536   9.3972  170.476   25.979  170.476   25.979   0.0000   0.0000  121.536   9.3972  ?   ?  0.000000 9.397192 
1 1 1    8   12   11 o  574.505   20.085  3801.82  264.119  3801.82  264.119   0.0000   0.0000  574.505   20.085  ?   ?  0.000000 20.08515 
1 1 1    8   12   12 o  553.364   19.481  3525.14  246.739  3525.14  246.739   0.0000   0.0000  553.364   19.481  ?   ?  0.000000 19.48074 
1 1 1    8   12   13 o  882.491   29.279  8994.26  591.512  8994.26  591.512   0.0000   0.0000  882.491   29.279  ?   ?  0.000000 29.27895 
1 1 1    8   12   14 o  416.807   15.677  1997.69  149.531  1997.69  149.531   0.0000   0.0000  416.807   15.677  ?   ?  0.000000 15.67733 
1 1 1    8   12   15 o  688.489   23.376  5461.48  368.419  5461.48  368.419   0.0000   0.0000  688.489   23.376  ?   ?  0.000000 23.37635 
1 1 1    8   12   16 o  829.048   27.561  7933.36  523.083  7933.36  523.083   0.0000   0.0000  829.048   27.561  ?   ?  0.000000 27.56107 
1 1 1    8   12   17 o  434.815   15.951  2174.60  158.725  2174.60  158.725   0.0000   0.0000  434.815   15.951  ?   ?  0.000000 15.95072 
1 1 1    8   12   18 f  557.687   19.366  3581.41  247.215  3581.41  247.215   0.0000   0.0000  557.687   19.366  ?   ?  0.000000 19.36625 
1 1 1    8   12   19 o  741.523   24.816  6349.81  421.250  6349.81  421.250   0.0000   0.0000  741.523   24.816  ?   ?  0.000000 24.81584 
1 1 1    8   12   20 o  381.358   14.250  1673.38  124.359  1673.38  124.359   0.0000   0.0000  381.358   14.250  ?   ?  0.000000 14.24985 
1 1 1    8   12   21 o  262.198   11.090  790.806   66.509  790.806   66.509   0.0000   0.0000  262.198   11.090  ?   ?  0.000000 11.09001 
1 1 1    8   12   22 o  636.581   21.497  4688.87  313.256  4688.87  313.256   0.0000   0.0000  636.581   21.497  ?   ?  0.000000 21.49663 
1 1 1    8   12   23 o  688.225   23.087  5500.24  363.736  5500.24  363.736   0.0000   0.0000  688.225   23.087  ?   ?  0.000000 23.08725 
1 1 1    8   12   24 o   77.793   5.9820   69.843   10.586   67.348   13.581   73.705   16.899   76.183   7.8906   79.537   9.4530 -3.354019 12.31342 
1 1 1    8   12   25 o  335.745   9.3527  1296.78   71.915  1305.45   97.559  1286.45  106.425  336.358   12.675  333.666   13.944 2.692902 18.84391 
1 1 1    8   12   26 o  105.171   6.0344  127.376   14.488  116.795   18.681  143.343   22.949  100.485   8.1805  111.288   9.0740 -10.80290 12.21708 
1 1 1    8   12   27 o  180.998   6.8274  376.811   28.278  370.766   37.290  384.991   43.380  179.295   9.1022  182.540   10.410 -3.244858 13.82797 
1 1 1    8   12   28 o  347.928   9.4926  1394.81   75.643  1354.65  103.096  1441.65  111.328  342.053   13.172  352.712   13.795 -10.65915 19.07390 
1 1 1    8   12   29 o  117.873   8.0596  160.583   21.647  160.583   21.647   0.0000   0.0000  117.873   8.0596  ?   ?  0.000000 8.059611 
1 1 1    8   12   30 o  430.536   16.406  2165.17  161.630   0.0000   0.0000  2165.17  161.630  ?   ?   430.536   16.406 0.000000 16.40617 
1 1 1    8   12   31 o  122.275   9.8443  173.702   27.362   0.0000   0.0000  173.702   27.362  ?   ?   122.275   9.8443 0.000000 9.844313 
1 1 1    8   12   32 o  156.406   6.6015  281.901   23.617  287.726   30.971  273.809   36.505  157.727   8.5980  153.526   10.434 4.201157 13.52021 
1 1 1    8   12   33 o  202.559   7.2684  473.126   33.696  505.520   44.663  430.323   51.339  208.985   9.3461  192.237   11.705 16.74803 14.97867 
1 1 1    8   12   34 o  288.988   8.6482  965.203   57.229  1008.59   77.203  912.279   85.263  294.510   11.457  279.355   13.353 15.15509 17.59403 
1 1 1    8   12   35 o  180.572   6.8363  376.227   28.248  337.142   37.006  430.799   43.727  170.384   9.5120  192.555   9.9396 -22.17128 13.75771 
1 1 1    8   12   36 o  266.473   8.1188  821.376   49.538  767.995   66.352  888.603   74.462  256.561   11.309  275.793   11.805 -19.23196 16.34784 
1 1 1    8   12   37 o  190.952   7.1873  421.784   31.406  419.923   41.592  424.254   47.902  189.858   9.5872  190.347   11.025 -0.4889221 14.61033 
1 1 1    8   12   38 o  224.689   7.8016  585.827   40.124  648.479   53.493  505.237   60.670  235.532   9.9294  206.456   12.883 29.07541 16.26537 
1 1 1    8   12   39 o   79.968   7.0207   74.682   12.740   91.785   16.679   50.730   19.739   88.408   8.3278   63.995   13.857 24.41322 16.16702 
1 1 1    8   12   40 o   99.971   6.7144  116.549   15.299  121.978   19.897  108.696   23.927  101.733   8.6122   95.093   11.190 6.640625 14.12053 
1 1 1    8   12   41 o  107.201   8.7747  136.100   21.375  136.100   21.375   0.0000   0.0000  107.201   8.7747  ?   ?  0.000000 8.774673 
1 1 1    8   12   42 o  132.659   8.9388  209.327   27.025  209.327   27.025   0.0000   0.0000  132.659   8.9388  ?   ?  0.000000 8.938766 
1 1 1    8   12   43 f   30.013   9.3006   10.798   7.0581   10.378   9.3180   11.363   10.811   30.631   10.739   32.294   11.543 -1.662767 15.76608 
1 1 1    8   12   44 o  118.223   6.7229  164.932   18.145  163.040   23.245  167.881   29.032  116.380   8.7773  116.556   10.995 -0.1759186 14.06890 
1 1 1    8   12   45 o   46.912   8.1090   26.996   8.4053   24.218   10.642   31.604   13.705   43.489   10.739   49.181   12.212 -5.692505 16.26206 
1 1 1    8   12   46 o   26.345   9.1116   7.8679   6.6963   9.7404   8.2970   4.3696   11.341   29.111   10.138   27.211   11.226 1.900318 15.12626 
1 1 1    8   13    0 o  112.404   6.2514  145.344   16.045  145.344   16.045   0.0000   0.0000  112.404   6.2514  ?   ?  0.000000 6.251391 
1 1 1    8   13    1 o  293.283   8.6777  987.812   58.279  987.812   58.279   0.0000   0.0000  293.283   8.6777  ?   ?  0.000000 8.677702 
1 1 1    8   13    2 o  336.798   9.4264  1302.85   72.709  1302.85   72.709   0.0000   0.0000  336.798   9.4264  ?   ?  0.000000 9.426438 
1 1 1    8   13    3 o  355.475   9.7996  1451.47   79.781  1451.47   79.781   0.0000   0.0000  355.475   9.7996  ?   ?  0.000000 9.799568 
1 1 1    8   13    4 o  408.983   15.107  1925.98  141.395   0.0000   0.0000  1925.98  141.395  ?   ?   408.983   15.107 0.000000 15.10698 
1 1 1    8   13    6 o  465.280   11.903  2487.52  126.860  2311.11  180.494  2659.74  178.340  447.802   17.617  480.633   16.209 -32.83185 23.93917 
1 1 1    8   13    7 o  726.843   24.437  6105.25  406.611   0.0000   0.0000  6105.25  406.611  ?   ?   726.843   24.437 0.000000 24.43749 
1 1 1    8   13    8 o  308.683   8.9934  1094.07   63.573  1115.23   90.472  1073.43   89.350  311.391   12.701  305.483   12.787 5.908508 18.02260 
1 1 1    8   13    9 o  390.488   10.483  1750.93   93.752  1736.79  133.125  1764.84  132.052  388.543   14.974  391.695   14.732 -3.152344 21.00619 
1 1 1    8   13   10 o  435.727   11.348  2180.17  113.256  2266.48  160.797  2095.20  159.546  443.898   15.827  426.723   16.340 17.17505 22.74801 
1 1 1    8   13   11 o  330.902   9.4468  1257.00   71.588  1244.91  101.754  1268.85  100.735  329.039   13.518  332.214   13.254 -3.174896 18.93174 
1 1 1    8   13   12 o  874.390   29.064  8829.46  581.770  8829.46  581.770   0.0000   0.0000  874.390   29.064  ?   ?  0.000000 29.06370 
1 1 1    8   13   13 o  236.807   11.373  644.870   61.558  644.870   61.558   0.0000   0.0000  236.807   11.373  ?   ?  0.000000 11.37271 
1 1 1    8   13   14 o  500.072   17.945  2877.00  205.391  2877.00  205.391   0.0000   0.0000  500.072   17.945  ?   ?  0.000000 17.94541 
1 1 1    8   13   15 o  175.212   10.241  353.370   40.954  353.370   40.954   0.0000   0.0000  175.212   10.241  ?   ?  0.000000 10.24081 
1 1 1    8   13   16 o  143.860   9.6315  238.465   31.581  238.465   31.581   0.0000   0.0000  143.860   9.6315  ?   ?  0.000000 9.631495 
1 1 1    8   13   17 o  204.215   7.5222  478.912   35.155  511.334   48.831  444.025   50.653  210.871   10.131  196.382   11.299 14.48819 15.17583 
1 1 1    8   13   18 o  785.183   18.362  7090.87  330.513  6562.56  465.548  7627.75  469.305  753.398   26.999  812.750   25.219 -59.35278 36.94487 
1 1 1    8   13   19 o  191.602   7.3050  421.669   32.028  456.039   43.884  382.496   46.850  199.124   9.6421  182.193   11.272 16.93146 14.83349 
1 1 1    8   13   20 o  305.195   8.8723  1069.69   62.008  987.498   85.201  1162.26   90.417  292.917   12.719  317.853   12.433 -24.93558 17.78579 
1 1 1    8   13   21 o  348.711   13.317  1399.99  106.258  1399.99  106.258   0.0000   0.0000  348.711   13.317  ?   ?  0.000000 13.31663 
1 1 1    8   13   22 o  478.091   16.822  2638.76  184.083  2638.76  184.083   0.0000   0.0000  478.091   16.822  ?   ?  0.000000 16.82217 
1 1 1    8   13   23 o  389.075   14.230  1746.46  126.708  1746.46  126.708   0.0000   0.0000  389.075   14.230  ?   ?  0.000000 14.23001 
1 1 1    8   13   24 o  236.276   10.236  643.152   55.309  643.152   55.309   0.0000   0.0000  236.276   10.236  ?   ?  0.000000 10.23556 
1 1 1    8   13   25 o   78.751   7.6917   71.911   13.709   71.911   13.709   0.0000   0.0000   78.751   7.6917  ?   ?  0.000000 7.691731 
1 1 1    8   13   26 o  220.199   7.4402  557.698   37.504  558.322   49.531  556.860   57.414  220.039   9.8442  219.518   11.449 0.5207825 15.09901 
1 1 1    8   13   27 o  255.559   7.8789  751.518   46.104  698.801   61.334  819.996   69.904  245.981   10.904  266.394   11.474 -20.41277 15.82841 
1 1 1    8   13   28 o   62.827   5.9908   45.740   8.5240   42.264   10.824   51.413   13.830   60.088   8.0613   66.170   9.3799 -6.082233 12.36795 
1 1 1    8   13   29 o  107.657   6.1268  133.585   15.058  129.045   19.344  140.566   23.989  105.590   8.0523  110.015   9.6082 -4.424461 12.53623 
1 1 1    8   13   30 o  279.741   8.3987  902.220   53.799  898.996   72.380  906.200   80.421  278.572   11.358  279.352   12.590 -0.7793884 16.95626 
1 1 1    8   13   31 f  222.595   11.453  575.266   58.246   0.0000   0.0000  575.266   58.246  ?   ?   222.595   11.453 0.000000 11.45279 
1 1 1    8   13   32 o  233.567   11.698  634.237   62.436   0.0000   0.0000  634.237   62.436  ?   ?   233.567   11.698 0.000000 11.69803 
1 1 1    8   13   33 o  163.488   10.518  310.768   39.212   0.0000   0.0000  310.768   39.212  ?   ?   163.488   10.518 0.000000 10.51838 
1 1 1    8   13   34 o  137.787   6.3833  219.003   20.108  194.712   25.875  256.042   31.951  129.526   8.7656  148.477   9.4357 -18.95105 12.87902 
1 1 1    8   13   35 o  208.272   7.3524  501.008   35.049  505.385   46.171  495.056   53.843  208.602   9.6813  205.918   11.451 2.683441 14.99520 
1 1 1    8   13   36 o  144.365   6.6829  240.826   22.057  238.671   28.866  243.850   34.194  143.288   8.8306  144.455   10.395 -1.167221 13.63956 
1 1 1    8   13   37 o  234.204   7.9094  635.803   42.405  678.109   56.457  581.043   64.231  240.979   10.243  221.938   12.677 19.04010 16.29824 
1 1 1    8   13   38 o   51.478   7.4562   31.328   8.5432   19.552   11.491   45.882   12.775   40.314   11.730   62.093   9.2569 -21.77891 14.94250 
1 1 1    8   13   39 o   33.683   9.4402   13.678   7.5803   30.721   10.273  -6.6964   11.232   50.489   9.2148   22.074   10.059 28.41529 13.64186 
1 1 1    8   13   40 o  180.912   7.2444  381.842   29.984  407.336   39.399  346.753   46.222  185.833   9.2776  169.842   11.948 15.99034 15.12674 
1 1 1    8   13   41 o   59.911   7.2527   42.527   9.7584   43.997   12.879   40.547   14.952   60.233   9.6534   57.058   11.820 3.175396 15.26139 
1 1 1    8   13   42 o   50.198   7.8557   30.323   8.7439   28.629   10.897   33.386   14.653   48.047   10.208   51.238   12.571 -3.190708 16.19364 
1 1 1    8   13   43 o   64.562   9.1907   50.758   13.219   50.758   13.219   0.0000   0.0000   64.562   9.1907  ?   ?  0.000000 9.190654 
1 1 1    8   13   44 o   24.668   9.6421   4.9359   7.8996   4.9359   7.8996   0.0000   0.0000   24.668   9.6421  ?   ?  0.000000 9.642125 
1 1 1    8   13   46 o   45.208   10.360   26.230   10.506   26.230   10.506   0.0000   0.0000   45.208   10.360  ?   ?  0.000000 10.36007 
1 1 1    8   13   47 o   66.986   9.4641   56.405   14.129   56.405   14.129   0.0000   0.0000   66.986   9.4641  ?   ?  0.000000 9.464133 
1 1 1    8   14    0 o  654.704   15.844  4926.85  237.796  4926.85  237.796   0.0000   0.0000  654.704   15.844  ?   ?  0.000000 15.84386 
1 1 1    8   14    1 o  237.665   7.7558  648.575   42.200  648.575   42.200   0.0000   0.0000  237.665   7.7558  ?   ?  0.000000 7.755789 
1 1 1    8   14    2 o  246.384   7.8203  697.015   44.115  697.015   44.115   0.0000   0.0000  246.384   7.8203  ?   ?  0.000000 7.820332 
1 1 1    8   14    3 o  312.492   8.9193  1121.25   63.830  1121.25   63.830   0.0000   0.0000  312.492   8.9193  ?   ?  0.000000 8.919326 
1 1 1    8   14    4 o  743.763   17.625  6363.40  300.512  6363.40  300.512   0.0000   0.0000  743.763   17.625  ?   ?  0.000000 17.62496 
1 1 1    8   14    5 o  346.239   13.408  1378.91  106.223  1378.91  106.223   0.0000   0.0000  346.239   13.408  ?   ?  0.000000 13.40799 
1 1 1    8   14    6 o  475.473   16.965  2602.45  184.617   0.0000   0.0000  2602.45  184.617  ?   ?   475.473   16.965 0.000000 16.96463 
1 1 1    8   14    7 o  898.932   20.889  9302.27  430.469  9344.64  610.141  9260.27  607.419  898.546   29.661  894.475   29.663 4.070557 41.94875 
1 1 1    8   14    8 o  305.714   8.9323  1072.97   62.533  1053.04   89.457  1092.01   87.448  302.595   12.926  308.194   12.403 -5.599243 17.91373 
1 1 1    8   14    9 o  721.984   17.111  5989.71  283.211  6010.89  401.506  5968.73  399.541  721.946   24.294  719.413   24.261 2.533081 34.33381 
1 1 1    8   14   10 o  454.324   11.708  2370.08  121.841  2326.13  173.042  2413.29  171.586  449.668   16.816  458.070   16.366 -8.402100 23.46564 
1 1 1    8   14   11 o  585.377   14.354  3933.88  192.624  3689.01  273.162  4176.07  271.667  565.964   21.091  602.392   19.699 -36.42804 28.85948 
1 1 1    8   14   12 o  727.224   24.579  6096.38  409.166  6096.38  409.166   0.0000   0.0000  727.224   24.579  ?   ?  0.000000 24.57854 
1 1 1    8   14   13 o  106.045   9.4600  130.012   22.756  130.012   22.756   0.0000   0.0000  106.045   9.4600  ?   ?  0.000000 9.460017 
1 1 1    8   14   14 o  148.958   9.8869  255.647   33.570  255.647   33.570   0.0000   0.0000  148.958   9.8869  ?   ?  0.000000 9.886874 
1 1 1    8   14   15 o  599.966   20.829  4146.11  286.043  4146.11  286.043   0.0000   0.0000  599.966   20.829  ?   ?  0.000000 20.82886 
1 1 1    8   14   16 o  364.795   10.124  1527.95   84.586  1533.96  119.565  1521.93  119.680  365.203   14.309  363.759   14.380 1.443695 20.28648 
1 1 1    8   14   17 o  1159.89   26.693 15532.40  709.758 15667.72  1002.76 15396.54  1004.74  1160.17   37.753  1149.88   38.168 10.28833 53.68559 
1 1 1    8   14   18 o  236.298   7.9450  641.202   42.977  651.901   59.745  629.729   61.868  238.064   10.977  233.926   11.573 4.138840 15.95058 
1 1 1    8   14   19 o  475.438   12.119  2597.74  131.983  2540.60  184.635  2657.43  188.737  469.556   17.182  480.246   17.171 -10.69034 24.29086 
1 1 1    8   14   20 o  297.335   8.7694  1015.49   59.709  920.287   82.302  1121.28   86.757  282.697   12.732  312.161   12.147 -29.46396 17.59689 
1 1 1    8   14   21 o  397.534   10.654  1816.82   97.003  1885.03  134.084  1741.92  140.507  404.426   14.486  388.547   15.807 15.87967 21.44092 
1 1 1    8   14   22 o   67.379   6.1285   52.515   9.3627   56.363   12.184   46.966   14.631   69.643   7.7637   63.092   10.483 6.550156 13.04499 
1 1 1    8   14   23 f  153.331   6.6178  270.328   23.207  278.393   30.326  258.929   36.051  155.446   8.5430  149.685   10.574 5.761749 13.59390 
1 1 1    8   14   24 o  205.025   7.2928  483.310   34.222  511.486   45.159  445.303   52.450  210.717   9.3721  196.294   11.709 14.42250 14.99774 
1 1 1    8   14   25 o  385.988   14.097  1723.52  124.526  1723.52  124.526   0.0000   0.0000  385.988   14.097  ?   ?  0.000000 14.09666 
1 1 1    8   14   26 o  120.847   8.0020  168.614   22.044  168.614   22.044   0.0000   0.0000  120.847   8.0020  ?   ?  0.000000 8.002007 
1 1 1    8   14   27 o  376.081   13.858  1639.30  119.268  1639.30  119.268   0.0000   0.0000  376.081   13.858  ?   ?  0.000000 13.85750 
1 1 1    8   14   28 o   55.357   7.8316   35.942   9.6612   35.942   9.6612   0.0000   0.0000   55.357   7.8316  ?   ?  0.000000 7.831583 
1 1 1    8   14   29 o  289.172   8.6555  964.120   57.313  983.717   76.710  939.357   86.230  291.449   11.504  284.309   13.267 7.139923 17.55983 
1 1 1    8   14   30 o  144.869   10.424  243.748   34.388   0.0000   0.0000  243.748   34.388  ?   ?   144.869   10.424 0.000000 10.42424 
1 1 1    8   14   31 o  342.412   9.6201  1355.28   75.439  1384.21  101.958  1320.27  112.141  344.895   12.918  336.131   14.588 8.763794 19.48556 
1 1 1    8   14   32 o  113.979   6.2381  149.875   16.237  150.292   20.723  149.212   26.132  113.904   7.9869  113.121   10.186 0.7832031 12.94406 
1 1 1    8   14   33 o  121.223   6.1782  169.510   17.112  135.759   21.811  223.558   27.600  108.052   8.8835  138.866   8.7139 -30.81460 12.44385 
1 1 1    8   14   34 o  105.903   10.241  131.224   24.554   0.0000   0.0000  131.224   24.554  ?   ?   105.903   10.241 0.000000 10.24132 
1 1 1    8   14   35 o   44.259   11.770   23.644   12.149   0.0000   0.0000   23.644   12.149  ?   ?    44.259   11.770 0.000000 11.77039 
1 1 1    8   14   36 o  193.598   11.290  439.099   49.890   0.0000   0.0000  439.099   49.890  ?   ?   193.598   11.290 0.000000 11.29023 
1 1 1    8   14   37 o  188.042   7.3182  409.772   31.487  448.479   41.336  356.271   48.598  196.117   9.2201  173.579   12.292 22.53792 15.36595 
1 1 1    8   14   38 o  155.028   6.8734  278.903   24.367  287.597   31.669  266.287   38.148  156.805   8.8459  149.967   11.177 6.837250 14.25371 
1 1 1    8   14   39 o   98.777   6.6651  113.717   15.004  124.758   19.361   97.115   23.741  103.037   8.2658   89.626   11.845 13.41079 14.44359 
1 1 1    8   14   40 o  154.179   6.9908  277.492   24.645  299.076   32.088  246.450   38.482  159.231   8.8251  142.869   11.856 16.36238 14.78018 
1 1 1    8   14   41 o   20.339   7.9861   2.9447   5.4399   1.9112   7.1346   4.3799   8.4074   21.602   8.9072   24.976   9.8906 -3.373199 13.31023 
1 1 1    8   14   42 o   33.571   8.6034   13.870   6.6509   9.6417   8.7030   19.806   10.312   29.638   10.379   39.793   10.957 -10.15517 15.09270 
1 1 1    8   14   43 o   41.811   11.739   22.270   11.711   0.0000   0.0000   22.270   11.711  ?   ?    41.811   11.739 0.000000 11.73928 
1 1 1    8   14   44 o   84.518   6.7710   84.826   13.009   90.677   16.652   75.663   20.840   86.557   8.5017   76.888   12.233 9.669899 14.89686 
1 1 1    8   14   45 o   50.284   7.9941   30.957   8.9070   24.899   11.089   41.973   14.953   43.896   11.034   56.847   11.858 -12.95097 16.19756 
1 1 1    8   14   46 o   67.500   9.3778   56.766   14.120   56.766   14.120   0.0000   0.0000   67.500   9.3778  ?   ?  0.000000 9.377813 
1 1 1    8   15    0 o  253.383   7.9063  737.060   45.869  737.060   45.869   0.0000   0.0000  253.383   7.9063  ?   ?  0.000000 7.906304 
1 1 1    8   15    1 o  825.509   19.016  7838.35  359.872  7838.35  359.872   0.0000   0.0000  825.509   19.016  ?   ?  0.000000 19.01634 
1 1 1    8   15    2 o  624.752   15.168  4483.90  217.237  4483.90  217.237   0.0000   0.0000  624.752   15.168  ?   ?  0.000000 15.16794 
1 1 1    8   15    3 f  655.528   15.730  4937.35  236.387  4937.35  236.387   0.0000   0.0000  655.528   15.730  ?   ?  0.000000 15.73013 
1 1 1    8   15    4 o  174.946   6.9917  351.539   27.984  351.539   27.984   0.0000   0.0000  174.946   6.9917  ?   ?  0.000000 6.991730 
1 1 1    8   15    5 f  671.369   22.618  5196.79  347.619  5196.79  347.619   0.0000   0.0000  671.369   22.618  ?   ?  0.000000 22.61847 
1 1 1    8   15    7 o  323.531   12.823  1203.33   94.915  1203.33   94.915   0.0000   0.0000  323.531   12.823  ?   ?  0.000000 12.82274 
1 1 1    8   15    8 f  149.056   9.7439  255.947   33.113  255.947   33.113   0.0000   0.0000  149.056   9.7439  ?   ?  0.000000 9.743864 
1 1 1    8   15    9 o  570.961   13.961  3742.37  182.741  3777.35  259.795  3708.12  257.097  572.840   19.813  567.563   19.790 5.276611 28.00370 
1 1 1    8   15   10 o  251.291   8.0602  724.912   46.372  752.750   66.513  698.583   64.685  255.887   11.367  246.482   11.479 9.404785 16.15500 
1 1 1    8   15   11 o  952.496   31.347 10489.13  683.541   0.0000   0.0000 10489.13  683.541  ?   ?   952.496   31.347 0.000000 31.34687 
1 1 1    8   15   12 o  156.571   6.9107  281.645   24.744  271.326   35.548  291.343   34.463  153.457   10.162  159.090   9.4926 -5.633163 13.90604 
1 1 1    8   15   13 o  742.177   25.063  6353.65  425.816  6353.65  425.816   0.0000   0.0000  742.177   25.063  ?   ?  0.000000 25.06333 
1 1 1    8   15   14 o  704.848   23.974  5729.77  386.821  5729.77  386.821   0.0000   0.0000  704.848   23.974  ?   ?  0.000000 23.97438 
1 1 1    8   15   15 o  722.826   24.485  6029.26  405.144  6029.26  405.144   0.0000   0.0000  722.826   24.485  ?   ?  0.000000 24.48523 
1 1 1    8   15   16 o  625.540   15.189  4495.89  217.818  4680.10  308.305  4312.30  307.777  637.172   21.136  611.449   21.993 25.72327 30.50294 
1 1 1    8   15   17 o  729.002   17.356  6112.93  290.056  6163.12  409.835  6062.56  410.568  730.315   24.514  724.266   24.764 6.048767 34.84560 
1 1 1    8   15   18 o  406.671   10.877  1900.00  101.316  1986.29  142.148  1810.90  144.443  415.393   14.952  396.488   15.924 18.90506 21.84330 
1 1 1    8   15   19 f  523.128   13.051  3145.28  156.513  3047.79  219.651  3245.84  223.075  513.897   18.676  530.409   18.374 -16.51196 26.19891 
1 1 1    8   15   20 o  562.223   19.552  3654.46  251.615  3654.46  251.615   0.0000   0.0000  562.223   19.552  ?   ?  0.000000 19.55197 
1 1 1    8   15   21 o  487.274   12.282  2732.99  137.091  2637.40  190.844  2834.91  197.057  477.649   17.458  495.251   17.384 -17.60245 24.63701 
1 1 1    8   15   22 f  548.691   13.409  3468.41  168.663  3307.61  234.484  3640.80  242.784  534.075   19.183  560.447   18.924 -26.37213 26.94631 
1 1 1    8   15   23 o  534.018   13.212  3287.79  161.740  3264.77  224.131  3312.80  233.636  530.375   18.462  534.029   19.115 -3.654236 26.57516 
1 1 1    8   15   24 o  493.739   17.241  2829.60  194.851  2829.60  194.851   0.0000   0.0000  493.739   17.241  ?   ?  0.000000 17.24140 
1 1 1    8   15   25 o   98.759   6.1874  112.422   13.938  137.265   17.789   72.930   22.430  109.076   7.1538   78.471   12.918 30.60545 14.76629 
1 1 1    8   15   26 o  138.392   10.254  221.861   32.300   0.0000   0.0000  221.861   32.300  ?   ?   138.392   10.254 0.000000 10.25403 
1 1 1    8   15   27 o   75.892   7.6111   66.889   13.063   66.889   13.063   0.0000   0.0000   75.892   7.6111  ?   ?  0.000000 7.611091 
1 1 1    8   15   28 f  118.462   6.2008  161.685   16.781  156.723   21.515  169.393   26.813  116.408   8.1131  120.811   9.7647 -4.403442 12.69534 
1 1 1    8   15   30 o  121.799   8.0802  171.674   22.434  171.674   22.434   0.0000   0.0000  121.799   8.0802  ?   ?  0.000000 8.080183 
1 1 1    8   15   31 o   70.491   7.6794   57.918   12.209   57.918   12.209   0.0000   0.0000   70.491   7.6794  ?   ?  0.000000 7.679359 
1 1 1    8   15   32 o  118.836   8.0615  163.599   21.832  163.599   21.832   0.0000   0.0000  118.836   8.0615  ?   ?  0.000000 8.061543 
1 1 1    8   15   33 o   85.842   6.2578   85.256   12.230   76.502   15.033  102.390   21.031   81.003   8.2089   93.513   9.9638 -12.51015 12.90979 
1 1 1    8   15   34 o  114.396   6.3295  151.174   16.534  136.544   20.720  176.824   27.435  108.369   8.4060  123.122   9.8009 -14.75233 12.91198 
1 1 1    8   15   35 o  142.608   6.6934  235.012   21.821  222.665   27.932  254.350   34.956  138.380   8.8513  147.550   10.401 -9.170105 13.65749 
1 1 1    8   15   36 f   70.074   8.8216   57.850   13.858   57.850   13.858   0.0000   0.0000   70.074   8.8216  ?   ?  0.000000 8.821623 
1 1 1    8   15   37 o  104.067   10.600  128.109   24.936   0.0000   0.0000  128.109   24.936  ?   ?   104.067   10.600 0.000000 10.60022 
1 1 1    8   15   38 o   39.736   11.510   19.120   11.086   0.0000   0.0000   19.120   11.086  ?   ?    39.736   11.510 0.000000 11.50957 
1 1 1    8   15   39 f  135.643   6.7433  214.320   20.903  218.480   27.040  208.143   32.951  136.239   8.7032  131.941   10.994 4.297867 14.02188 
1 1 1    8   15   40 o   72.173   6.7776   61.218   11.083   63.253   14.336   58.195   17.470   72.787   8.7683   68.816   11.478 3.970337 14.44414 
1 1 1    8   15   41 o   45.637   8.0142   25.197   8.0787   40.058   10.359   2.1321   12.906   57.807   8.0341   27.883   11.772 29.92415 14.25265 
1 1 1    8   15   42 f   77.999   6.7332   71.842   11.922   75.319   15.219   66.319   19.178   79.201   8.5160   72.724   11.916 6.476433 14.64629 
1 1 1    8   15   43 o   37.649   8.2143   17.506   6.8899   11.831   8.7762   26.623   11.123   31.550   10.434   45.784   10.778 -14.23348 15.00067 
1 1 1    8   15   44 o   41.386   8.3769   21.232   7.6745   27.906   9.8320   10.823   12.278   47.205   9.4160   32.266   12.169 14.93879 15.38685 
1 1 1    8   15   45 o   48.300   10.423   29.831   11.203   29.831   11.203   0.0000   0.0000   48.300   10.423  ?   ?  0.000000 10.42348 
1 1 1    8   16    0 o  827.203   19.518  7868.75  370.116  7868.75  370.116   0.0000   0.0000  827.203   19.518  ?   ?  0.000000 19.51763 
1 1 1    8   16    1 o  1145.92   26.410 15141.65  693.781 15141.65  693.781   0.0000   0.0000  1145.92   26.410  ?   ?  0.000000 26.41011 
1 1 1    8   16    2 o  432.749   11.181  2150.29  110.828  2150.29  110.828   0.0000   0.0000  432.749   11.181  ?   ?  0.000000 11.18094 
1 1 1    8   16    3 o  922.786   21.101  9797.66  446.379  9797.66  446.379   0.0000   0.0000  922.786   21.101  ?   ?  0.000000 21.10105 
1 1 1    8   16    4 o  405.540   10.682  1888.23   99.221  1888.23   99.221   0.0000   0.0000  405.540   10.682  ?   ?  0.000000 10.68194 
1 1 1    8   16    6 o   91.599   6.2041   96.644   12.951   96.644   12.951   0.0000   0.0000   91.599   6.2041  ?   ?  0.000000 6.204144 
1 1 1    8   16    7 o  193.171   9.8095  429.142   43.298  429.142   43.298   0.0000   0.0000  193.171   9.8095  ?   ?  0.000000 9.809518 
1 1 1    8   16    8 o  992.783   32.516 11404.01  739.035 11404.01  739.035   0.0000   0.0000  992.783   32.516  ?   ?  0.000000 32.51605 
1 1 1    8   16    9 f  766.134   17.786  6744.72  312.375  6744.72  312.375   0.0000   0.0000  766.134   17.786  ?   ?  0.000000 17.78578 
1 1 1    8   16   10 o  489.165   17.647  2753.15  197.561  2753.15  197.561   0.0000   0.0000  489.165   17.647  ?   ?  0.000000 17.64653 
1 1 1    8   16   11 o  275.794   12.188  874.617   76.869  874.617   76.869   0.0000   0.0000  275.794   12.188  ?   ?  0.000000 12.18825 
1 1 1    8   16   12 o  440.944   11.438  2232.63  115.519  2282.94  164.774  2184.00  161.999  445.492   16.161  435.710   16.247 9.781769 22.91617 
1 1 1    8   16   13 o  439.390   16.098  2221.13  161.876   0.0000   0.0000  2221.13  161.876  ?   ?   439.390   16.098 0.000000 16.09789 
1 1 1    8   16   14 o  366.521   14.487  1545.35  121.483  1545.35  121.483   0.0000   0.0000  366.521   14.487  ?   ?  0.000000 14.48682 
1 1 1    8   16   15 o  748.161   25.308  6467.08  433.430  6467.08  433.430   0.0000   0.0000  748.161   25.308  ?   ?  0.000000 25.30759 
1 1 1    8   16   16 o  399.766   15.291  1839.60  139.873  1839.60  139.873   0.0000   0.0000  399.766   15.291  ?   ?  0.000000 15.29085 
1 1 1    8   16   17 o  234.306   8.0167  630.556   42.997  583.156   60.908  677.645   60.707  225.033   11.848  242.703   10.939 -17.67001 16.12610 
1 1 1    8   16   18 o  639.282   15.461  4702.32  226.586  4563.07  319.559  4843.12  321.331  628.086   22.229  647.236   21.687 -19.14978 31.05577 
1 1 1    8   16   19 f   73.535   6.4482   62.506   10.760   79.766   14.669   42.401   15.831   83.008   7.8002   59.681   11.988 23.32652 14.30218 
1 1 1    8   16   20 o  263.723   8.3381  799.288   50.347  790.008   69.621  809.461   72.894  261.862   11.627  265.025   12.029 -3.163605 16.72959 
1 1 1    8   16   21 o  295.117   12.890  1004.79   86.997   0.0000   0.0000  1004.79   86.997  ?   ?   295.117   12.890 0.000000 12.89027 
1 1 1    8   16   22 o  246.601   7.9580  699.205   44.929  694.618   60.784  704.730   66.707  245.467   10.828  247.117   11.809 -1.650589 16.02242 
1 1 1    8   16   23 o  344.615   13.091  1371.97  103.229  1371.97  103.229   0.0000   0.0000  344.615   13.091  ?   ?  0.000000 13.09055 
1 1 1    8   16   24 o  129.781   6.3474  193.855   18.827  204.266   24.292  178.194   29.794  133.073   7.9998  123.940   10.588 9.132256 13.27005 
1 1 1    8   16   25 o  148.223   6.5706  252.844   22.271  273.218   28.719  222.109   35.274  153.927   8.1679  138.336   11.219 15.59113 13.87751 
1 1 1    8   16   26 o  111.164   7.8520  142.816   19.881  142.816   19.881   0.0000   0.0000  111.164   7.8520  ?   ?  0.000000 7.851983 
1 1 1    8   16   27 o  214.880   9.7504  533.424   47.906  533.424   47.906   0.0000   0.0000  214.880   9.7504  ?   ?  0.000000 9.750421 
1 1 1    8   16   28 o   30.263   9.3928   10.502   7.1955   0.0000   0.0000   10.502   7.1955  ?   ?    30.263   9.3928 0.000000 9.392766 
1 1 1    8   16   29 o   43.982   6.4113   22.707   6.2743   30.552   7.8736   9.0595   10.385   51.076   6.9009   30.972   11.282 20.10416 13.22476 
1 1 1    8   16   30 o   27.727   6.9494   9.1950   4.4081   14.973   5.5402  -0.7735   7.2771   35.447   7.0658   20.115   8.6748 15.33203 11.18831 
1 1 1    8   16   31 o  276.217   8.5935  881.329   54.349  948.693   72.324  793.940   82.375  285.873   11.057  260.536   13.842 25.33676 17.71563 
1 1 1    8   16   32 o   70.529   7.7177   58.033   12.275   58.033   12.275   0.0000   0.0000   70.529   7.7177  ?   ?  0.000000 7.717675 
1 1 1    8   16   33 o   90.241   7.8199   94.678   16.018   94.678   16.018   0.0000   0.0000   90.241   7.8199  ?   ?  0.000000 7.819926 
1 1 1    8   16   34 o  258.365   10.960  778.094   64.764  778.094   64.764   0.0000   0.0000  258.365   10.960  ?   ?  0.000000 10.95950 
1 1 1    8   16   35 o   75.835   8.6431   67.485   14.758   67.485   14.758   0.0000   0.0000   75.835   8.6431  ?   ?  0.000000 8.643106 
1 1 1    8   16   36 o   71.257   8.7620   59.846   14.012   59.846   14.012   0.0000   0.0000   71.257   8.7620  ?   ?  0.000000 8.762005 
1 1 1    8   16   37 o   84.317   6.5546   82.747   12.570   73.040   15.828   99.326   20.685   78.654   8.9364   91.566   10.017 -12.91153 13.42413 
1 1 1    8   16   38 o   74.527   6.8179   65.001   11.520   61.744   14.437   70.711   19.112   72.090   8.9260   76.491   11.234 -4.401024 14.34822 
1 1 1    8   16   39 o   67.359   6.9937   53.390   10.643   58.903   13.359   43.816   17.607   70.388   8.4478   59.050   13.324 11.33822 15.77650 
1 1 1    8   16   40 o   46.450   12.509   27.172   13.615   0.0000   0.0000   27.172   13.615  ?   ?    46.450   12.509 0.000000 12.50889 
1 1 1    8   16   41 o   42.623   12.353   22.895   12.767   0.0000   0.0000   22.895   12.767  ?   ?    42.623   12.353 0.000000 12.35296 
1 1 1    8   16   42 o   41.980   11.937   22.442   12.031   0.0000   0.0000   22.442   12.031  ?   ?    41.980   11.937 0.000000 11.93729 
1 1 1    8   16   43 o  100.486   11.349  126.510   25.687   0.0000   0.0000  126.510   25.687  ?   ?   100.486   11.349 0.000000 11.34921 
1 1 1    8   16   44 o   79.621   9.3993   78.119   16.826   78.119   16.826   0.0000   0.0000   79.621   9.3993  ?   ?  0.000000 9.399326 
1 1 1    8   16   45 f   27.001   9.9788   7.6174   8.1721   7.6174   8.1721   0.0000   0.0000   27.001   9.9788  ?   ?  0.000000 9.978819 
1 1 1    8   17    0 o  415.555   15.502  1986.15  147.419  1986.15  147.419   0.0000   0.0000  415.555   15.502  ?   ?  0.000000 15.50201 
1 1 1    8   17    1 o  288.003   8.5542  952.169   56.415  952.169   56.415   0.0000   0.0000  288.003   8.5542  ?   ?  0.000000 8.554176 
1 1 1    8   17    2 o  235.620   7.6771  637.337   41.412  637.337   41.412   0.0000   0.0000  235.620   7.6771  ?   ?  0.000000 7.677081 
1 1 1    8   17    3 f  580.301   14.191  3866.36  188.788  3866.36  188.788   0.0000   0.0000  580.301   14.191  ?   ?  0.000000 14.19133 
1 1 1    8   17    5 o  1043.59   23.879 12541.76  571.266 12541.76  571.266   0.0000   0.0000  1043.59   23.879  ?   ?  0.000000 23.87866 
1 1 1    8   17    6 o  911.446   21.187  9557.07  442.698  9557.07  442.698   0.0000   0.0000  911.446   21.187  ?   ?  0.000000 21.18740 
1 1 1    8   17    7 o  653.245   15.719  4901.25  235.402  4901.25  235.402   0.0000   0.0000  653.245   15.719  ?   ?  0.000000 15.71934 
1 1 1    8   17    8 o  106.623   8.4709  131.206   20.535  131.206   20.535   0.0000   0.0000  106.623   8.4709  ?   ?  0.000000 8.470866 
1 1 1    8   17    9 o  520.271   18.130  3115.06  215.903  3115.06  215.903   0.0000   0.0000  520.271   18.130  ?   ?  0.000000 18.12985 
1 1 1    8   17   10 o  133.749   6.4514  205.597   19.723  205.597   19.723   0.0000   0.0000  133.749   6.4514  ?   ?  0.000000 6.451448 
1 1 1    8   17   11 o  606.590   14.626  4225.81  203.388  4225.81  203.388   0.0000   0.0000  606.590   14.626  ?   ?  0.000000 14.62618 
1 1 1    8   17   12 o  368.878   10.115  1562.39   85.457  1562.39   85.457   0.0000   0.0000  368.878   10.115  ?   ?  0.000000 10.11524 
1 1 1    8   17   13 o   75.198   9.7795   65.970   16.460   65.970   16.460   0.0000   0.0000   75.198   9.7795  ?   ?  0.000000 9.779537 
1 1 1    8   17   14 o  791.174   26.621  7240.06  482.150  7240.06  482.150   0.0000   0.0000  791.174   26.621  ?   ?  0.000000 26.62132 
1 1 1    8   17   15 o  634.933   21.980  4654.28  319.451  4654.28  319.451   0.0000   0.0000  634.933   21.980  ?   ?  0.000000 21.98025 
1 1 1    8   17   16 o  173.225   10.372  345.699   41.001  345.699   41.001   0.0000   0.0000  173.225   10.372  ?   ?  0.000000 10.37240 
1 1 1    8   17   17 o  409.388   10.941  1926.20  102.593  1866.48  145.844  1984.71  144.344  402.393   15.841  415.052   15.196 -12.65900 21.95141 
1 1 1    8   17   18 o  367.555   14.393  1557.19  121.040   0.0000   0.0000  1557.19  121.040  ?   ?   367.555   14.393 0.000000 14.39293 
1 1 1    8   17   19 o  320.254   9.2646  1178.96   67.946  1056.96   95.362  1304.76   96.835  302.678   13.780  336.530   12.574 -33.85175 18.65433 
1 1 1    8   17   20 o  307.260   9.0137  1085.51   63.422  973.393   88.287  1205.05   91.166  290.400   13.297  323.326   12.322 -32.92654 18.12861 
1 1 1    8   17   21 o  345.390   9.7288  1372.66   76.955  1392.83  106.735  1350.82  111.055  347.320   13.431  341.886   14.200 5.433441 19.54569 
1 1 1    8   17   22 o  126.663   8.6071  185.245   24.844  185.245   24.844   0.0000   0.0000  126.663   8.6071  ?   ?  0.000000 8.607080 
1 1 1    8   17   23 o  298.123   8.8530  1023.02   60.437  1078.82   81.875  956.226   89.585  305.678   11.706  287.380   13.637 18.29767 17.97194 
1 1 1    8   17   24 o  273.446   8.3085  860.686   52.022  863.348   69.564  857.309   78.361  273.414   11.122  272.167   12.593 1.247467 16.80140 
1 1 1    8   17   26 o  184.708   6.9273  392.728   29.281  383.044   38.055  406.780   45.842  182.125   9.1439  187.443   10.713 -5.317978 14.08471 
1 1 1    8   17   27 o  105.437   10.058  129.440   24.017   0.0000   0.0000  129.440   24.017  ?   ?   105.437   10.058 0.000000 10.05819 
1 1 1    8   17   28 o  190.872   7.1300  419.794   31.143  428.790   40.470  406.730   48.769  192.578   9.1935  187.105   11.424 5.473328 14.66411 
1 1 1    8   17   31 o  251.909   12.531  740.299   72.140   0.0000   0.0000  740.299   72.140  ?   ?   251.909   12.531 0.000000 12.53130 
1 1 1    8   17   32 o  100.185   7.8808  116.525   17.954  116.525   17.954   0.0000   0.0000  100.185   7.8808  ?   ?  0.000000 7.880799 
1 1 1    8   17   33 o  215.284   11.961  542.143   58.799   0.0000   0.0000  542.143   58.799  ?   ?   215.284   11.961 0.000000 11.96101 
1 1 1    8   17   34 o  102.133   6.4417  120.717   15.005  108.632   18.978  140.873   24.510   96.477   8.6732  109.707   9.8502 -13.23044 13.12437 
1 1 1    8   17   35 o  168.440   7.1698  328.534   27.622  359.156   35.667  282.645   43.661  175.661   8.8860  154.621   12.422 21.03946 15.27320 
1 1 1    8   17   37 o   50.594   9.1326   30.816   10.203   30.816   10.203   0.0000   0.0000   50.594   9.1326  ?   ?  0.000000 9.132589 
1 1 1    8   17   38 o   52.016   9.2144   32.691   10.585   32.691   10.585   0.0000   0.0000   52.016   9.2144  ?   ?  0.000000 9.214358 
1 1 1    8   17   39 o   90.902   8.6638   98.129   17.836   98.129   17.836   0.0000   0.0000   90.902   8.6638  ?   ?  0.000000 8.663813 
1 1 1    8   17   41 o   90.337   7.0994   96.478   14.584   91.238   18.154  106.016   24.492   86.921   9.2525   92.351   11.841 -5.429588 15.02693 
1 1 1    8   17   42 o  119.078   6.1066  166.549   16.614  184.118   24.942  152.536   22.275  123.606   8.8611  112.556   8.7002 11.05006 12.41827 
1 1 1    8   18    1 o  364.346   14.181  1526.61  118.219  1526.61  118.219   0.0000   0.0000  364.346   14.181  ?   ?  0.000000 14.18098 
1 1 1    8   18    2 o  448.649   11.512  2311.40  118.304  2311.40  118.304   0.0000   0.0000  448.649   11.512  ?   ?  0.000000 11.51205 
1 1 1    8   18    4 o  334.662   9.3267  1285.73   71.484  1285.73   71.484   0.0000   0.0000  334.662   9.3267  ?   ?  0.000000 9.326734 
1 1 1    8   18    5 o  363.567   9.7968  1517.46   81.578  1517.46   81.578   0.0000   0.0000  363.567   9.7968  ?   ?  0.000000 9.796822 
1 1 1    8   18    6 o  777.914   18.354  6957.10  327.304  6957.10  327.304   0.0000   0.0000  777.914   18.354  ?   ?  0.000000 18.35360 
1 1 1    8   18    7 o  224.378   7.5130  578.010   38.591  578.010   38.591   0.0000   0.0000  224.378   7.5130  ?   ?  0.000000 7.513016 
1 1 1    8   18    8 o  471.156   12.134  2549.61  130.950  2549.61  130.950   0.0000   0.0000  471.156   12.134  ?   ?  0.000000 12.13395 
1 1 1    8   18    9 o  254.637   10.972  745.436   63.900  745.436   63.900   0.0000   0.0000  254.637   10.972  ?   ?  0.000000 10.97233 
1 1 1    8   18   10 f  992.055   32.508 11410.05  738.298 11410.05  738.298   0.0000   0.0000  992.055   32.508  ?   ?  0.000000 32.50753 
1 1 1    8   18   11 o  416.088   10.858  1988.21  103.484  1988.21  103.484   0.0000   0.0000  416.088   10.858  ?   ?  0.000000 10.85828 
1 1 1    8   18   12 o  119.391   6.3758  163.925   17.387  163.925   17.387   0.0000   0.0000  119.391   6.3758  ?   ?  0.000000 6.375812 
1 1 1    8   18   13 o  516.855   12.830  3068.11  152.019  3068.11  152.019   0.0000   0.0000  516.855   12.830  ?   ?  0.000000 12.83013 
1 1 1    8   18   14 o  540.268   13.426  3353.71  166.281  3353.71  166.281   0.0000   0.0000  540.268   13.426  ?   ?  0.000000 13.42564 
1 1 1    8   18   15 o  295.351   8.8205  1001.93   59.655  1001.93   59.655   0.0000   0.0000  295.351   8.8205  ?   ?  0.000000 8.820516 
1 1 1    8   18   16 o  259.319   12.063  774.398   71.514  774.398   71.514   0.0000   0.0000  259.319   12.063  ?   ?  0.000000 12.06275 
1 1 1    8   18   17 o  436.305   16.341  2196.97  163.157  2196.97  163.157   0.0000   0.0000  436.305   16.341  ?   ?  0.000000 16.34119 
1 1 1    8   18   19 o  298.702   12.662  1029.16   86.510  1029.16   86.510   0.0000   0.0000  298.702   12.662  ?   ?  0.000000 12.66243 
1 1 1    8   18   20 o  397.751   15.086  1829.47  137.308  1829.47  137.308   0.0000   0.0000  397.751   15.086  ?   ?  0.000000 15.08596 
1 1 1    8   18   21 o   80.615   6.2571   75.047   11.473   85.344   15.738   63.368   16.761   85.804   8.0965   73.514   10.222 12.29012 13.03988 
1 1 1    8   18   22 o  462.954   11.879  2472.99  125.963  2491.28  175.789  2453.67  180.585  463.221   16.581  459.493   17.174 3.727692 23.87186 
1 1 1    8   18   23 o  168.855   6.8882  328.094   26.608  380.694   35.522  260.860   40.161  181.728   8.5507  149.909   11.781 31.81866 14.55683 
1 1 1    8   18   24 o  271.950   11.106  854.619   69.095  854.619   69.095   0.0000   0.0000  271.950   11.106  ?   ?  0.000000 11.10647 
1 1 1    8   18   25 o  245.536   10.419  696.658   58.510  696.658   58.510   0.0000   0.0000  245.536   10.419  ?   ?  0.000000 10.41854 
1 1 1    8   18   30 o  104.218   7.8824  125.940   18.692  125.940   18.692   0.0000   0.0000  104.218   7.8824  ?   ?  0.000000 7.882403 
1 1 1    8   18   36 o   6.2954   3.1578  -5.7802   1.9760   0.0000   0.0000  -5.7802   1.9760  ?   ?    6.2954   3.1578 0.000000 3.157812 
1 1 1    8   18   37 o   43.136   12.419   22.821   12.943   0.0000   0.0000   22.821   12.943  ?   ?    43.136   12.419 0.000000 12.41871 
1 1 1    8   18   38 o   82.710   6.0022   79.770   11.303  114.521   16.915   51.735   15.193   98.742   7.5295   65.241   10.516 33.50094 12.93370 
1 1 1    8   18   39 o   72.884   8.2678   63.289   13.570   0.0000   0.0000   63.289   13.570  ?   ?    72.884   8.2678 0.000000 8.267771 
1 1 1    8   18   40 o  135.737   12.355  227.820   38.024   0.0000   0.0000  227.820   38.024  ?   ?   135.737   12.355 0.000000 12.35483 
1 1 1    8   18   41 o   45.846   9.5526   26.142   9.7135   0.0000   0.0000   26.142   9.7135  ?   ?    45.846   9.5526 0.000000 9.552550 
1 1 1    8   18   42 o   0.0000   0.0000 -17.8288   2.9085   0.0000   0.0000 -17.8288   2.9085  ?   ?    0.0000   0.0000 0.000000 0.000000 
1 1 1    8   19    0 o  1002.15   23.243 11574.27  533.981 12278.98  753.408 10862.96  756.930  1029.24   31.970  967.234   34.191 62.00311 46.80908 
1 1 1    8   19    3 o  566.314   13.924  3683.02  180.770  3683.02  180.770   0.0000   0.0000  566.314   13.924  ?   ?  0.000000 13.92420 
1 1 1    8   19    4 o  114.649   6.3390  151.184   16.596  151.184   16.596   0.0000   0.0000  114.649   6.3390  ?   ?  0.000000 6.338972 
1 1 1    8   19    5 o  357.747   9.7461  1469.42   79.855  1469.42   79.855   0.0000   0.0000  357.747   9.7461  ?   ?  0.000000 9.746073 
1 1 1    8   19    6 o  866.696   20.029  8644.32  397.943  8644.32  397.943   0.0000   0.0000  866.696   20.029  ?   ?  0.000000 20.02883 
1 1 1    8   19    7 f  690.674   16.523  5482.94  261.610  5482.94  261.610   0.0000   0.0000  690.674   16.523  ?   ?  0.000000 16.52273 
1 1 1    8   19    8 o  485.986   12.189  2713.06  135.694  2713.06  135.694   0.0000   0.0000  485.986   12.189  ?   ?  0.000000 12.18932 
1 1 1    8   19    9 o  133.568   8.7119  205.526   26.530  205.526   26.530   0.0000   0.0000  133.568   8.7119  ?   ?  0.000000 8.711893 
1 1 1    8   19   10 o  603.660   20.515  4201.75  283.490  4201.75  283.490   0.0000   0.0000  603.660   20.515  ?   ?  0.000000 20.51529 
1 1 1    8   19   11 o  294.821   11.913  999.637   80.352  999.637   80.352   0.0000   0.0000  294.821   11.913  ?   ?  0.000000 11.91333 
1 1 1    8   19   12 o  622.060   15.092  4448.75  215.220  4448.75  215.220   0.0000   0.0000  622.060   15.092  ?   ?  0.000000 15.09219 
1 1 1    8   19   13 o  311.679   8.9440  1115.69   63.839  1115.69   63.839   0.0000   0.0000  311.679   8.9440  ?   ?  0.000000 8.943992 
1 1 1    8   19   14 o  643.281   15.857  4762.62  233.839  4762.62  233.839   0.0000   0.0000  643.281   15.857  ?   ?  0.000000 15.85687 
1 1 1    8   19   15 o  763.770   18.135  6727.63  317.531  6727.63  317.531   0.0000   0.0000  763.770   18.135  ?   ?  0.000000 18.13531 
1 1 1    8   19   16 o  735.217   25.145  6288.46  423.177  6288.46  423.177   0.0000   0.0000  735.217   25.145  ?   ?  0.000000 25.14472 
1 1 1    8   19   18 o  260.465   12.023  782.563   71.597  782.563   71.597   0.0000   0.0000  260.465   12.023  ?   ?  0.000000 12.02327 
1 1 1    8   19   19 o   61.312   9.6549   44.265   13.122   44.265   13.122   0.0000   0.0000   61.312   9.6549  ?   ?  0.000000 9.654853 
1 1 1    8   19   20 o   92.910   9.1131  100.202   19.161  100.202   19.161   0.0000   0.0000   92.910   9.1131  ?   ?  0.000000 9.113133 
1 1 1    8   19   21 o  112.783   8.9593  147.214   22.974  147.214   22.974   0.0000   0.0000  112.783   8.9593  ?   ?  0.000000 8.959320 
1 1 1    8   19   23 o  205.246   10.155  486.658   47.630  486.658   47.630   0.0000   0.0000  205.246   10.155  ?   ?  0.000000 10.15451 
1 1 1    8   20    0 o  269.099   8.0460  831.390   49.580  795.986   68.774  869.700   71.541  263.078   11.431  275.016   11.372 -11.93817 16.12410 
1 1 1    8   20    1 o  743.669   24.941  6390.66  424.602   0.0000   0.0000  6390.66  424.602  ?   ?   743.669   24.941 0.000000 24.94126 
1 1 1    8   20    3 o  338.273   13.604  1316.42  105.284  1316.42  105.284   0.0000   0.0000  338.273   13.604  ?   ?  0.000000 13.60443 
1 1 1    8   20    4 f  722.299   17.120  5999.49  283.480  5999.49  283.480   0.0000   0.0000  722.299   17.120  ?   ?  0.000000 17.12012 
1 1 1    8   20    5 o  710.261   16.964  5801.06  276.216  5801.06  276.216   0.0000   0.0000  710.261   16.964  ?   ?  0.000000 16.96411 
1 1 1    8   20    6 o  664.610   16.269  5078.29  247.867  5078.29  247.867   0.0000   0.0000  664.610   16.269  ?   ?  0.000000 16.26871 
1 1 1    8   20    7 o  161.394   6.4984  299.202   23.994  299.202   23.994   0.0000   0.0000  161.394   6.4984  ?   ?  0.000000 6.498409 
1 1 1    8   20    8 o  393.328   10.634  1777.04   95.793  1777.04   95.793   0.0000   0.0000  393.328   10.634  ?   ?  0.000000 10.63356 
1 1 1    8   20    9 o  574.765   14.007  3796.20  184.561  3796.20  184.561   0.0000   0.0000  574.765   14.007  ?   ?  0.000000 14.00718 
1 1 1    8   20   10 o  580.527   19.815  3888.14  263.322  3888.14  263.322   0.0000   0.0000  580.527   19.815  ?   ?  0.000000 19.81539 
1 1 1    8   20   11 o  921.925   30.389  9885.10  641.383  9885.10  641.383   0.0000   0.0000  921.925   30.389  ?   ?  0.000000 30.38902 
1 1 1    8   20   12 o  205.885   7.3600  486.915   34.682  486.915   34.682   0.0000   0.0000  205.885   7.3600  ?   ?  0.000000 7.360010 
1 1 1    8   20   13 o  493.127   12.725  2797.35  143.728  2797.35  143.728   0.0000   0.0000  493.127   12.725  ?   ?  0.000000 12.72462 
1 1 1    8   20   14 o  227.608   7.6113  595.179   39.658  595.179   39.658   0.0000   0.0000  227.608   7.6113  ?   ?  0.000000 7.611282 
1 1 1    8   20   15 o  372.819   10.170  1598.29   86.842  1598.29   86.842   0.0000   0.0000  372.819   10.170  ?   ?  0.000000 10.17042 
1 1 1    8   20   16 o  277.864   8.2597  887.405   52.555  887.405   52.555   0.0000   0.0000  277.864   8.2597  ?   ?  0.000000 8.259715 
1 1 1    8   20   17 o  744.608   25.604  6491.40  436.410  6491.40  436.410   0.0000   0.0000  744.608   25.604  ?   ?  0.000000 25.60439 
1 1 1    8   20   18 o  438.047   16.498  2223.51  165.380  2223.51  165.380   0.0000   0.0000  438.047   16.498  ?   ?  0.000000 16.49840 
1 1 1    8   20   19 o  301.970   8.8253  1049.30   61.028  1049.30   61.028   0.0000   0.0000  301.970   8.8253  ?   ?  0.000000 8.825337 
1 1 1    8   20   20 f  286.051   8.4782  941.692   55.535  941.692   55.535   0.0000   0.0000  286.051   8.4782  ?   ?  0.000000 8.478191 
1 1 1    8   20   22 o   96.063   8.6666  107.053   18.880  107.053   18.880   0.0000   0.0000   96.063   8.6666  ?   ?  0.000000 8.666592 
1 1 1    8   21    0 f  830.488   27.657  7997.40  525.818   0.0000   0.0000  7997.40  525.818  ?   ?   830.488   27.657 0.000000 27.65730 
1 1 1    8   21    1 o  579.872   13.922  3864.24  185.070  3661.01  259.952  4073.12  263.543  563.260   20.164  594.305   19.370 -31.04498 27.96053 
1 1 1    8   21    2 o  607.431   14.556  4241.15  202.690  4175.17  284.835  4308.83  288.494  601.479   20.688  611.054   20.624 -9.575012 29.21239 
1 1 1    8   21    4 o  138.325   9.7985  220.693   30.870  220.693   30.870   0.0000   0.0000  138.325   9.7985  ?   ?  0.000000 9.798516 
1 1 1    8   21    5 o  337.130   9.3885  1305.32   72.489  1305.32   72.489   0.0000   0.0000  337.130   9.3885  ?   ?  0.000000 9.388502 
1 1 1    8   21    6 o  615.551   15.358  4357.21  216.715  4357.21  216.715   0.0000   0.0000  615.551   15.358  ?   ?  0.000000 15.35767 
1 1 1    8   21    7 o  373.054   10.042  1598.64   85.800  1598.64   85.800   0.0000   0.0000  373.054   10.042  ?   ?  0.000000 10.04176 
1 1 1    8   21    8 o  184.876   6.9065  392.593   29.220  392.593   29.220   0.0000   0.0000  184.876   6.9065  ?   ?  0.000000 6.906517 
1 1 1    8   21    9 o  548.902   13.684  3463.72  172.187  3463.72  172.187   0.0000   0.0000  548.902   13.684  ?   ?  0.000000 13.68376 
1 1 1    8   21   10 o  517.989   13.242  3086.62  157.120  3086.62  157.120   0.0000   0.0000  517.989   13.242  ?   ?  0.000000 13.24249 
1 1 1    8   21   11 o  403.980   14.716  1880.64  136.057  1880.64  136.057   0.0000   0.0000  403.980   14.716  ?   ?  0.000000 14.71596 
1 1 1    8   21   12 o  102.340   8.1981  120.984   19.073  120.984   19.073   0.0000   0.0000  102.340   8.1981  ?   ?  0.000000 8.198092 
1 1 1    8   21   13 o  485.204   12.333  2709.80  137.065  2709.80  137.065   0.0000   0.0000  485.204   12.333  ?   ?  0.000000 12.33263 
1 1 1    8   21   14 f  149.942   6.7397  258.528   23.107  258.528   23.107   0.0000   0.0000  149.942   6.7397  ?   ?  0.000000 6.739710 
1 1 1    8   21   15 f  447.658   11.554  2307.61  118.472  2307.61  118.472   0.0000   0.0000  447.658   11.554  ?   ?  0.000000 11.55401 
1 1 1    8   21   16 o  440.544   11.608  2236.08  117.126  2236.08  117.126   0.0000   0.0000  440.544   11.608  ?   ?  0.000000 11.60761 
1 1 1    8   21   17 f  319.052   9.1333  1171.36   66.733  1171.36   66.733   0.0000   0.0000  319.052   9.1333  ?   ?  0.000000 9.133262 
1 1 1    8   21   18 o  185.328   10.760  396.884   45.519  396.884   45.519   0.0000   0.0000  185.328   10.760  ?   ?  0.000000 10.76033 
1 1 1    8   21   19 o   78.415   6.0541   71.018   10.799   71.018   10.799   0.0000   0.0000   78.415   6.0541  ?   ?  0.000000 6.054100 
1 1 1    8   21   20 o  333.571   9.3653  1282.05   71.545  1282.05   71.545   0.0000   0.0000  333.571   9.3653  ?   ?  0.000000 9.365284 
1 1 1    8   21   21 o  219.553   7.3534  554.778   36.958  554.778   36.958   0.0000   0.0000  219.553   7.3534  ?   ?  0.000000 7.353394 
1 1 1    8   22    0 o  815.512   27.050  7725.32  505.008  7725.32  505.008   0.0000   0.0000  815.512   27.050  ?   ?  0.000000 27.05018 
1 1 1    8   22    1 o  696.785   16.447  5589.78  262.707  5497.03  369.695  5684.38  373.381  689.022   23.439  700.727   23.276 -11.70490 33.03281 
1 1 1    8   22    2 o  508.881   12.582  2975.89  146.785  3021.33  205.840  2928.86  209.375  511.834   17.569  503.825   18.157 8.008698 25.26587 
1 1 1    8   22    3 o  341.267   13.020  1340.52  101.674  1340.52  101.674   0.0000   0.0000  341.267   13.020  ?   ?  0.000000 13.02013 
1 1 1    8   22    4 f  212.020   10.915  517.617   52.875  517.617   52.875   0.0000   0.0000  212.020   10.915  ?   ?  0.000000 10.91545 
1 1 1    8   22    5 f  571.035   20.044  3767.14  261.978  3767.14  261.978   0.0000   0.0000  571.035   20.044  ?   ?  0.000000 20.04364 
1 1 1    8   22    6 o  179.516   7.2638  370.320   29.831  370.320   29.831   0.0000   0.0000  179.516   7.2638  ?   ?  0.000000 7.263767 
1 1 1    8   22    7 o  255.713   7.9772  751.088   46.706  751.088   46.706   0.0000   0.0000  255.713   7.9772  ?   ?  0.000000 7.977244 
1 1 1    8   22    8 o  204.628   7.2511  481.032   33.961  481.032   33.961   0.0000   0.0000  204.628   7.2511  ?   ?  0.000000 7.251135 
1 1 1    8   22    9 o  130.230   6.5365  195.057   19.452  195.057   19.452   0.0000   0.0000  130.230   6.5365  ?   ?  0.000000 6.536486 
1 1 1    8   22   10 o  148.850   6.5432  254.690   22.273  254.690   22.273   0.0000   0.0000  148.850   6.5432  ?   ?  0.000000 6.543212 
1 1 1    8   22   11 o  443.266   11.344  2260.66  115.178  2260.66  115.178   0.0000   0.0000  443.266   11.344  ?   ?  0.000000 11.34396 
1 1 1    8   22   12 o  476.327   16.773  2623.44  182.869  2623.44  182.869   0.0000   0.0000  476.327   16.773  ?   ?  0.000000 16.77316 
1 1 1    8   22   13 o  114.328   8.2493  150.898   21.475  150.898   21.475   0.0000   0.0000  114.328   8.2493  ?   ?  0.000000 8.249304 
1 1 1    8   22   14 o  125.936   6.4793  182.518   18.643  182.518   18.643   0.0000   0.0000  125.936   6.4793  ?   ?  0.000000 6.479284 
1 1 1    8   22   15 o  288.461   8.6929  957.245   57.419  957.245   57.419   0.0000   0.0000  288.461   8.6929  ?   ?  0.000000 8.692916 
1 1 1    8   22   16 o  175.888   6.8092  355.791   27.404  355.791   27.404   0.0000   0.0000  175.888   6.8092  ?   ?  0.000000 6.809245 
1 1 1    8   22   17 o  542.388   13.250  3398.04  164.748  3398.04  164.748   0.0000   0.0000  542.388   13.250  ?   ?  0.000000 13.24988 
1 1 1    8   22   18 o  269.432   12.491  840.106   76.943  840.106   76.943   0.0000   0.0000  269.432   12.491  ?   ?  0.000000 12.49121 
1 1 1    8   22   19 o  334.117   13.892  1294.77  106.173  1294.77  106.173   0.0000   0.0000  334.117   13.892  ?   ?  0.000000 13.89206 
1 1 1    8   22   20 o  345.878   9.4993  1379.33   75.249  1379.33   75.249   0.0000   0.0000  345.878   9.4993  ?   ?  0.000000 9.499263 
1 1 1    8   22   21 o   83.938   5.8332   81.316   11.155   81.316   11.155   0.0000   0.0000   83.938   5.8332  ?   ?  0.000000 5.833209 
1 1 1    8   23    0 o  119.718   8.5673  165.381   23.357  165.381   23.357   0.0000   0.0000  119.718   8.5673  ?   ?  0.000000 8.567286 
1 1 1    8   23    1 o  365.811   13.685  1542.05  114.562  1542.05  114.562   0.0000   0.0000  365.811   13.685  ?   ?  0.000000 13.68526 
1 1 1    8   23    2 o  708.695   16.577  5789.89  269.321  5317.51  378.928  6272.12  382.856  676.473   24.475  735.433   22.736 -58.95990 33.40593 
1 1 1    8   23    3 o  415.231   10.751  1982.36  102.252  2030.19  142.864  1932.13  146.413  419.629   14.875  409.231   15.635 10.39835 21.58062 
1 1 1    8   23    4 o  519.844   18.039  3122.47  214.642  3122.47  214.642   0.0000   0.0000  519.844   18.039  ?   ?  0.000000 18.03853 
1 1 1    8   23    5 o  411.532   15.649  1954.26  147.370  1954.26  147.370   0.0000   0.0000  411.532   15.649  ?   ?  0.000000 15.64944 
1 1 1    8   23    6 o  509.341   18.357  2999.88  213.991  2999.88  213.991   0.0000   0.0000  509.341   18.357  ?   ?  0.000000 18.35685 
1 1 1    8   23    7 o  133.029   7.1639  203.676   21.767  203.676   21.767   0.0000   0.0000  133.029   7.1639  ?   ?  0.000000 7.163930 
1 1 1    8   23    8 o  372.932   10.188  1599.45   87.015  1599.45   87.015   0.0000   0.0000  372.932   10.188  ?   ?  0.000000 10.18758 
1 1 1    8   23    9 o   65.145   6.8288   49.237   10.047   49.237   10.047   0.0000   0.0000   65.145   6.8288  ?   ?  0.000000 6.828761 
1 1 1    8   23   10 o  173.101   6.8909  344.464   27.290  344.464   27.290   0.0000   0.0000  173.101   6.8909  ?   ?  0.000000 6.890944 
1 1 1    8   23   11 o  431.709   11.604  2146.69  114.742  2146.69  114.742   0.0000   0.0000  431.709   11.604  ?   ?  0.000000 11.60449 
1 1 1    8   23   12 o  121.543   6.3183  170.012   17.544  170.012   17.544   0.0000   0.0000  121.543   6.3183  ?   ?  0.000000 6.318302 
1 1 1    8   23   13 o  321.621   12.479  1194.18   91.834  1194.18   91.834   0.0000   0.0000  321.621   12.479  ?   ?  0.000000 12.47917 
1 1 1    8   23   14 o  259.906   10.927  779.337   64.962  779.337   64.962   0.0000   0.0000  259.906   10.927  ?   ?  0.000000 10.92727 
1 1 1    8   23   15 o  127.564   6.3165  187.298   18.414  187.298   18.414   0.0000   0.0000  127.564   6.3165  ?   ?  0.000000 6.316464 
1 1 1    8   23   16 o  317.827   9.2158  1163.46   67.075  1163.46   67.075   0.0000   0.0000  317.827   9.2158  ?   ?  0.000000 9.215757 
1 1 1    8   23   17 o   86.601   6.0341   86.539   11.904   86.539   11.904   0.0000   0.0000   86.601   6.0341  ?   ?  0.000000 6.034084 
1 1 1    8   23   18 o  179.864   6.8108  372.298   28.032  372.298   28.032   0.0000   0.0000  179.864   6.8108  ?   ?  0.000000 6.810833 
1 1 1    8   23   19 o  432.447   16.586  2181.80  164.120  2181.80  164.120   0.0000   0.0000  432.447   16.586  ?   ?  0.000000 16.58581 
1 1 1    8   23   20 o   35.827   10.037   15.220   8.5712   15.220   8.5712   0.0000   0.0000   35.827   10.037  ?   ?  0.000000 10.03720 
1 1 1    8   23   21 o  290.449   8.6375  973.000   57.448  973.000   57.448   0.0000   0.0000  290.449   8.6375  ?   ?  0.000000 8.637505 
1 1 1    8   24    0 f  329.506   9.0109  1248.34   68.002  1069.64   94.487  1440.36   97.946  304.377   13.575  353.538   12.103 -49.16159 18.18726 
1 1 1    8   24    1 o  290.324   11.723  971.419   77.859  971.419   77.859   0.0000   0.0000  290.324   11.723  ?   ?  0.000000 11.72257 
1 1 1    8   24    2 o  364.732   13.657  1534.81  113.989  1534.81  113.989   0.0000   0.0000  364.732   13.657  ?   ?  0.000000 13.65707 
1 1 1    8   24    3 o   70.636   6.5720   57.752   10.520   57.099   13.556   58.741   16.680   69.981   8.6329   70.700   10.619 -0.7194138 13.68543 
1 1 1    8   24    4 o  373.655   13.949  1611.27  119.277  1611.27  119.277   0.0000   0.0000  373.655   13.949  ?   ?  0.000000 13.94925 
1 1 1    8   24    5 o  199.242   10.003  457.464   45.544  457.464   45.544   0.0000   0.0000  199.242   10.003  ?   ?  0.000000 10.00328 
1 1 1    8   24    6 o  163.678   10.476  309.323   39.103  309.323   39.103   0.0000   0.0000  163.678   10.476  ?   ?  0.000000 10.47632 
1 1 1    8   24    7 o  421.441   16.011  2054.74  154.407  2054.74  154.407   0.0000   0.0000  421.441   16.011  ?   ?  0.000000 16.01113 
1 1 1    8   24    8 o  174.145   7.2070  348.782   28.710  348.782   28.710   0.0000   0.0000  174.145   7.2070  ?   ?  0.000000 7.207037 
1 1 1    8   24    9 o  311.286   9.2395  1114.88   65.860  1114.88   65.860   0.0000   0.0000  311.286   9.2395  ?   ?  0.000000 9.239480 
1 1 1    8   24   10 o  103.139   6.3737  122.575   14.996  122.575   14.996   0.0000   0.0000  103.139   6.3737  ?   ?  0.000000 6.373722 
1 1 1    8   24   11 o  110.299   6.2740  140.109   15.799  140.109   15.799   0.0000   0.0000  110.299   6.2740  ?   ?  0.000000 6.274034 
1 1 1    8   24   12 o  164.612   6.7638  311.705   25.470  311.705   25.470   0.0000   0.0000  164.612   6.7638  ?   ?  0.000000 6.763760 
1 1 1    8   24   13 o  135.690   6.4695  211.911   20.066  211.911   20.066   0.0000   0.0000  135.690   6.4695  ?   ?  0.000000 6.469485 
1 1 1    8   24   14 o  311.075   12.201  1118.73   86.841  1118.73   86.841   0.0000   0.0000  311.075   12.201  ?   ?  0.000000 12.20123 
1 1 1    8   24   15 o  131.025   8.3539  198.277   24.962  198.277   24.962   0.0000   0.0000  131.025   8.3539  ?   ?  0.000000 8.353946 
1 1 1    8   24   16 o  290.985   8.3944  975.110   55.938  975.110   55.938   0.0000   0.0000  290.985   8.3944  ?   ?  0.000000 8.394384 
1 1 1    8   24   17 o  254.276   8.0787  744.691   47.032  744.691   47.032   0.0000   0.0000  254.276   8.0787  ?   ?  0.000000 8.078711 
1 1 1    8   24   18 o  170.515   6.7886  334.760   26.483  334.760   26.483   0.0000   0.0000  170.515   6.7886  ?   ?  0.000000 6.788604 
1 1 1    8   24   19 o  160.343   10.628  298.247   38.847  298.247   38.847   0.0000   0.0000  160.343   10.628  ?   ?  0.000000 10.62831 
1 1 1    8   24   20 o  381.297   15.222  1698.13  132.791  1698.13  132.791   0.0000   0.0000  381.297   15.222  ?   ?  0.000000 15.22227 
1 1 1    8   25    0 o  282.039   8.2067  914.820   53.005  782.343   73.300  1060.01   76.738  260.236   12.322  303.218   11.058 -42.98135 16.55625 
1 1 1    8   25    1 o  109.001   6.4053  136.857   15.935  130.405   20.853  145.913   24.705  106.171   8.6422  112.222   9.6982 -6.050987 12.99016 
1 1 1    8   25    2 o  427.287   15.405  2113.19  150.654  2113.19  150.654   0.0000   0.0000  427.287   15.405  ?   ?  0.000000 15.40541 
1 1 1    8   25    3 o  377.714   14.077  1649.14  121.680  1649.14  121.680   0.0000   0.0000  377.714   14.077  ?   ?  0.000000 14.07725 
1 1 1    8   25    4 o  168.338   6.9396  325.928   26.723  365.686   37.218  283.621   38.393  178.114   9.1457  156.610   10.759 21.50398 14.12106 
1 1 1    8   25    5 o  319.838   12.536  1181.08   91.737  1181.08   91.737   0.0000   0.0000  319.838   12.536  ?   ?  0.000000 12.53595 
1 1 1    8   25    6 o  173.008   7.0549  344.294   27.922  344.294   27.922   0.0000   0.0000  173.008   7.0549  ?   ?  0.000000 7.054868 
1 1 1    8   25    7 o  356.630   9.9614  1464.57   81.360  1464.57   81.360   0.0000   0.0000  356.630   9.9614  ?   ?  0.000000 9.961388 
1 1 1    8   25    8 o  146.617   10.391  248.700   34.698  248.700   34.698   0.0000   0.0000  146.617   10.391  ?   ?  0.000000 10.39061 
1 1 1    8   25    9 o  301.492   9.0029  1046.39   62.155  1046.39   62.155   0.0000   0.0000  301.492   9.0029  ?   ?  0.000000 9.002949 
1 1 1    8   25   10 o  340.469   9.5715  1335.16   74.632  1335.16   74.632   0.0000   0.0000  340.469   9.5715  ?   ?  0.000000 9.571494 
1 1 1    8   25   11 o  151.066   8.6961  263.367   29.988  263.367   29.988   0.0000   0.0000  151.066   8.6961  ?   ?  0.000000 8.696057 
1 1 1    8   25   12 o   21.684   7.6824   4.6649   4.7783   4.6649   4.7783   0.0000   0.0000   21.684   7.6824  ?   ?  0.000000 7.682422 
1 1 1    8   25   13 f  246.692   7.9811  700.636   45.076  700.636   45.076   0.0000   0.0000  246.692   7.9811  ?   ?  0.000000 7.981105 
1 1 1    8   25   14 o   92.270   6.2196   98.239   13.079   98.239   13.079   0.0000   0.0000   92.270   6.2196  ?   ?  0.000000 6.219580 
1 1 1    8   25   15 o  131.648   8.3288  200.260   25.007  200.260   25.007   0.0000   0.0000  131.648   8.3288  ?   ?  0.000000 8.328820 
1 1 1    8   25   16 o  167.233   6.8840  322.062   26.335  322.062   26.335   0.0000   0.0000  167.233   6.8840  ?   ?  0.000000 6.883974 
1 1 1    8   25   17 o   68.999   6.2668   55.162   9.8046   55.162   9.8046   0.0000   0.0000   68.999   6.2668  ?   ?  0.000000 6.266764 
1 1 1    8   25   18 o  107.613   6.2636  133.569   15.385  133.569   15.385   0.0000   0.0000  107.613   6.2636  ?   ?  0.000000 6.263627 
1 1 1    8   25   19 o  205.934   7.3095  488.780   34.453  488.780   34.453   0.0000   0.0000  205.934   7.3095  ?   ?  0.000000 7.309497 
1 1 1    8   25   21 o  224.446   11.555  586.024   59.254  586.024   59.254   0.0000   0.0000  224.446   11.555  ?   ?  0.000000 11.55496 
1 1 1    8   25   22 o  167.055   8.7296  323.132   33.315  323.132   33.315   0.0000   0.0000  167.055   8.7296  ?   ?  0.000000 8.729630 
1 1 1    8   26    0 o  491.851   12.084  2791.77  136.254  2440.42  190.817  3157.28  194.626  457.548   18.228  521.372   16.304 -63.82333 24.45586 
1 1 1    8   26    1 o  354.794   9.4621  1449.77   76.891  1250.02  106.882  1664.04  110.699  328.421   14.230  379.405   12.745 -50.98489 19.10344 
1 1 1    8   26    2 o  473.509   11.933  2588.10  129.426  2618.32  181.296  2556.68  184.828  474.684   16.686  468.848   17.226 5.836578 23.98242 
1 1 1    8   26    3 o  387.638   14.373  1740.71  127.507  1740.71  127.507   0.0000   0.0000  387.638   14.373  ?   ?  0.000000 14.37341 
1 1 1    8   26    4 f  240.357   10.668  666.898   58.635  666.898   58.635   0.0000   0.0000  240.357   10.668  ?   ?  0.000000 10.66793 
1 1 1    8   26    5 o  189.146   9.6763  412.900   41.818  412.900   41.818   0.0000   0.0000  189.146   9.6763  ?   ?  0.000000 9.676281 
1 1 1    8   26    6 o  526.636   13.816  3209.57  166.652  3209.57  166.652   0.0000   0.0000  526.636   13.816  ?   ?  0.000000 13.81580 
1 1 1    8   26    7 o  250.258   8.0261  720.826   45.986  720.826   45.986   0.0000   0.0000  250.258   8.0261  ?   ?  0.000000 8.026084 
1 1 1    8   26    8 o  283.788   8.7167  927.458   56.641  927.458   56.641   0.0000   0.0000  283.788   8.7167  ?   ?  0.000000 8.716711 
1 1 1    8   26    9 f  162.682   10.644  306.404   39.478  306.404   39.478   0.0000   0.0000  162.682   10.644  ?   ?  0.000000 10.64398 
1 1 1    8   26   10 o  293.353   8.7017  991.275   58.454  991.275   58.454   0.0000   0.0000  293.353   8.7017  ?   ?  0.000000 8.701692 
1 1 1    8   26   11 o  183.662   7.2032  388.362   30.269  388.362   30.269   0.0000   0.0000  183.662   7.2032  ?   ?  0.000000 7.203216 
1 1 1    8   26   12 o  136.348   6.5867  214.133   20.527  214.133   20.527   0.0000   0.0000  136.348   6.5867  ?   ?  0.000000 6.586745 
1 1 1    8   26   13 o  325.454   9.1322  1221.28   68.066  1221.28   68.066   0.0000   0.0000  325.454   9.1322  ?   ?  0.000000 9.132157 
1 1 1    8   26   14 o   93.416   6.2223  100.718   13.249  100.718   13.249   0.0000   0.0000   93.416   6.2223  ?   ?  0.000000 6.222305 
1 1 1    8   26   15 o  190.284   9.3375  418.485   40.607  418.485   40.607   0.0000   0.0000  190.284   9.3375  ?   ?  0.000000 9.337497 
1 1 1    8   26   16 o  142.477   8.4544  234.713   27.490  234.713   27.490   0.0000   0.0000  142.477   8.4544  ?   ?  0.000000 8.454397 
1 1 1    8   26   17 o  113.037   6.3384  147.383   16.359  147.383   16.359   0.0000   0.0000  113.037   6.3384  ?   ?  0.000000 6.338420 
1 1 1    8   26   18 o  283.289   8.5679  926.434   55.578  926.434   55.578   0.0000   0.0000  283.289   8.5679  ?   ?  0.000000 8.567931 
1 1 1    8   26   20 o   80.030   10.306   75.351   18.469   75.351   18.469   0.0000   0.0000   80.030   10.306  ?   ?  0.000000 10.30563 
1 1 1    8   26   21 o   67.965   10.139   54.639   15.314   54.639   15.314   0.0000   0.0000   67.965   10.139  ?   ?  0.000000 10.13850 
1 1 1    8   26   22 o   75.944   5.9615   66.765   10.296   66.765   10.296   0.0000   0.0000   75.944   5.9615  ?   ?  0.000000 5.961484 
1 1 1    8   27    0 o  195.509   6.9229  439.871   30.979  357.391   42.189  536.379   45.635  175.716   10.522  215.601   9.2547 -39.88498 14.01258 
1 1 1    8   27    1 o  266.314   8.0753  816.646   49.244  792.403   68.371  842.778   70.985  261.731   11.423  269.921   11.498 -8.190063 16.20745 
1 1 1    8   27    2 o  275.921   8.2354  876.696   52.033  858.711   72.213  896.118   75.041  272.456   11.588  278.294   11.789 -5.837311 16.53083 
1 1 1    8   27    3 o  138.556   6.6384  221.087   21.024  241.522   29.078  198.702   30.434  144.584   8.8148  130.895   10.223 13.68878 13.49880 
1 1 1    8   27    4 o  123.365   9.0686  176.168   25.467  176.168   25.467   0.0000   0.0000  123.365   9.0686  ?   ?  0.000000 9.068571 
1 1 1    8   27    5 o  161.014   9.2429  299.551   33.974  299.551   33.974   0.0000   0.0000  161.014   9.2429  ?   ?  0.000000 9.242889 
1 1 1    8   27    6 o   83.271   9.9135   81.032   18.553   81.032   18.553   0.0000   0.0000   83.271   9.9135  ?   ?  0.000000 9.913485 
1 1 1    8   27    7 o  152.365   7.1289  267.462   24.832  267.462   24.832   0.0000   0.0000  152.365   7.1289  ?   ?  0.000000 7.128927 
1 1 1    8   27    8 o  366.728   10.401  1552.74   87.357  1552.74   87.357   0.0000   0.0000  366.728   10.401  ?   ?  0.000000 10.40137 
1 1 1    8   27    9 o   79.867   7.0588   73.905   12.791   73.905   12.791   0.0000   0.0000   79.867   7.0588  ?   ?  0.000000 7.058762 
1 1 1    8   27   10 o  294.818   13.167  1009.18   88.763  1009.18   88.763   0.0000   0.0000  294.818   13.167  ?   ?  0.000000 13.16671 
1 1 1    8   27   11 o  207.107   7.3909  494.036   35.035  494.036   35.035   0.0000   0.0000  207.107   7.3909  ?   ?  0.000000 7.390939 
1 1 1    8   27   12 o  176.770   7.1300  359.992   28.834  359.992   28.834   0.0000   0.0000  176.770   7.1300  ?   ?  0.000000 7.130001 
1 1 1    8   27   13 o  199.006   7.3347  456.296   33.404  456.296   33.404   0.0000   0.0000  199.006   7.3347  ?   ?  0.000000 7.334687 
1 1 1    8   27   14 o  115.434   6.3601  153.664   16.765  153.664   16.765   0.0000   0.0000  115.434   6.3601  ?   ?  0.000000 6.360055 
1 1 1    8   27   15 o  165.409   6.7286  315.278   25.461  315.278   25.461   0.0000   0.0000  165.409   6.7286  ?   ?  0.000000 6.728555 
1 1 1    8   27   16 o  203.351   9.6007  478.780   44.629  478.780   44.629   0.0000   0.0000  203.351   9.6007  ?   ?  0.000000 9.600667 
1 1 1    8   27   17 o  167.211   8.8740  323.683   33.894  323.683   33.894   0.0000   0.0000  167.211   8.8740  ?   ?  0.000000 8.874010 
1 1 1    8   27   19 o   57.025   6.2252   37.861   8.0059   37.861   8.0059   0.0000   0.0000   57.025   6.2252  ?   ?  0.000000 6.225158 
1 1 1    8   27   20 o  149.461   6.4983  257.697   22.212  257.697   22.212   0.0000   0.0000  149.461   6.4983  ?   ?  0.000000 6.498258 
1 1 1    8   27   21 o  239.613   12.102  670.579   66.263  670.579   66.263   0.0000   0.0000  239.613   12.102  ?   ?  0.000000 12.10244 
1 1 1    8   27   22 o   95.266   9.9599  106.355   21.430  106.355   21.430   0.0000   0.0000   95.266   9.9599  ?   ?  0.000000 9.959850 
1 1 1    8   28    0 o  331.667   9.2100  1269.17   69.959  1268.27   97.537  1270.13  100.398  330.516   12.898  330.633   13.273 -0.1177673 18.50725 
1 1 1    8   28    1 o  404.249   10.648  1888.74   98.592  2016.43  137.848  1755.01  141.068  416.256   14.468  387.690   15.906 28.56647 21.50169 
1 1 1    8   28    2 f  241.867   7.7142  673.878   42.718  635.319   59.332  715.378   61.554  234.215   11.082  248.622   10.826 -14.40666 15.49197 
1 1 1    8   28    3 o   77.695   7.1848   70.016   12.652   69.472   17.524   70.609   18.286   76.932   10.186   77.502   10.567 -0.5696945 14.67729 
1 1 1    8   28    4 o  109.315   6.5645  137.854   16.375  152.913   22.680  121.457   23.666  114.892   8.6751  102.079   10.252 12.81265 13.42965 
1 1 1    8   28    5 o  308.250   12.283  1101.82   86.623  1101.82   86.623   0.0000   0.0000  308.250   12.283  ?   ?  0.000000 12.28295 
1 1 1    8   28    6 o  364.755   13.758  1546.64  114.832  1546.64  114.832   0.0000   0.0000  364.755   13.758  ?   ?  0.000000 13.75760 
1 1 1    8   28    7 o  226.783   7.8684  592.713   40.845  592.713   40.845   0.0000   0.0000  226.783   7.8684  ?   ?  0.000000 7.868441 
1 1 1    8   28    8 f  204.281   7.4795  480.833   34.967  480.833   34.967   0.0000   0.0000  204.281   7.4795  ?   ?  0.000000 7.479472 
1 1 1    8   28    9 o   64.036   7.6505   47.862   11.009   47.862   11.009   0.0000   0.0000   64.036   7.6505  ?   ?  0.000000 7.650465 
1 1 1    8   28   10 o  218.042   7.5980  547.920   37.921  547.920   37.921   0.0000   0.0000  218.042   7.5980  ?   ?  0.000000 7.598013 
1 1 1    8   28   11 o  110.056   10.750  141.357   26.778  141.357   26.778   0.0000   0.0000  110.056   10.750  ?   ?  0.000000 10.75049 
1 1 1    8   28   12 o   60.805   7.6996   43.251   10.492   43.251   10.492   0.0000   0.0000   60.805   7.6996  ?   ?  0.000000 7.699621 
1 1 1    8   28   13 o  211.456   7.5250  515.635   36.419  515.635   36.419   0.0000   0.0000  211.456   7.5250  ?   ?  0.000000 7.524991 
1 1 1    8   28   14 o  131.458   6.6224  199.357   19.893  199.357   19.893   0.0000   0.0000  131.458   6.6224  ?   ?  0.000000 6.622364 
1 1 1    8   28   15 o  124.264   6.4204  178.149   18.228  178.149   18.228   0.0000   0.0000  124.264   6.4204  ?   ?  0.000000 6.420403 
1 1 1    8   28   16 o  118.610   6.5556  162.432   17.756  162.432   17.756   0.0000   0.0000  118.610   6.5556  ?   ?  0.000000 6.555619 
1 1 1    8   28   18 o  237.837   7.7896  653.356   42.414  653.356   42.414   0.0000   0.0000  237.837   7.7896  ?   ?  0.000000 7.789627 
1 1 1    8   28   19 o   56.858   6.2901   37.671   8.0619   37.671   8.0619   0.0000   0.0000   56.858   6.2901  ?   ?  0.000000 6.290140 
1 1 1    8   28   20 o  232.482   7.6554  624.469   40.744  624.469   40.744   0.0000   0.0000  232.482   7.6554  ?   ?  0.000000 7.655431 
1 1 1    8   28   21 o  162.853   10.940  309.888   40.606  309.888   40.606   0.0000   0.0000  162.853   10.940  ?   ?  0.000000 10.94014 
1 1 1    8   28   22 o  106.128   6.2074  130.206   15.036  130.206   15.036   0.0000   0.0000  106.128   6.2074  ?   ?  0.000000 6.207430 
1 1 1    8   28   23 o   53.786   9.2482   34.489   10.992   34.489   10.992   0.0000   0.0000   53.786   9.2482  ?   ?  0.000000 9.248177 
1 1 1    8   29    0 o  118.472   9.5303  163.076   25.665   0.0000   0.0000  163.076   25.665  ?   ?   118.472   9.5303 0.000000 9.530278 
1 1 1    8   29    1 o  435.510   11.190  2196.99  111.623  2184.07  156.200  2210.46  159.572  431.995   15.799  434.458   16.049 -2.462891 22.52098 
1 1 1    8   29    2 o  323.778   9.0956  1210.33   67.445  1232.92   93.838  1186.20   97.003  325.717   12.591  319.230   13.284 6.486542 18.30299 
1 1 1    8   29    3 f  291.828   8.5414  982.542   57.081  986.303   79.338  978.506   82.186  291.500   11.898  290.193   12.383 1.306946 17.17204 
1 1 1    8   29    4 o  261.265   8.0315  787.075   48.047  801.841   66.454  770.901   69.548  263.016   11.046  257.679   11.805 5.337219 16.16692 
1 1 1    8   29    5 o  122.283   6.6644  172.497   18.612  188.403   25.754  155.111   26.927  127.512   8.8656  115.406   10.285 12.10641 13.57903 
1 1 1    8   29    6 o  155.787   9.2615  281.036   32.927  281.036   32.927   0.0000   0.0000  155.787   9.2615  ?   ?  0.000000 9.261500 
1 1 1    8   29    7 o   89.999   9.0212   94.365   18.362   94.365   18.362   0.0000   0.0000   89.999   9.0212  ?   ?  0.000000 9.021236 
1 1 1    8   29    8 o  239.045   8.0697  659.226   44.158  659.226   44.158   0.0000   0.0000  239.045   8.0697  ?   ?  0.000000 8.069659 
1 1 1    8   29    9 o   96.552   7.0062  107.857   15.402  107.857   15.402   0.0000   0.0000   96.552   7.0062  ?   ?  0.000000 7.006187 
1 1 1    8   29   10 o  135.692   6.8302  212.445   21.178  212.445   21.178   0.0000   0.0000  135.692   6.8302  ?   ?  0.000000 6.830212 
1 1 1    8   29   11 o   84.280   11.335   83.798   21.346   83.798   21.346   0.0000   0.0000   84.280   11.335  ?   ?  0.000000 11.33519 
1 1 1    8   29   12 o   56.920   12.586   39.135   15.986   39.135   15.986   0.0000   0.0000   56.920   12.586  ?   ?  0.000000 12.58603 
1 1 1    8   29   13 o  138.056   6.8952  220.036   21.753  220.036   21.753   0.0000   0.0000  138.056   6.8952  ?   ?  0.000000 6.895179 
1 1 1    8   29   14 o   41.567   7.2953   20.490   6.6983   20.490   6.6983   0.0000   0.0000   41.567   7.2953  ?   ?  0.000000 7.295263 
1 1 1    8   29   15 o  310.481   9.1697  1115.93   65.195  1115.93   65.195   0.0000   0.0000  310.481   9.1697  ?   ?  0.000000 9.169685 
1 1 1    8   29   17 f  210.312   7.4503  510.903   35.863  510.903   35.863   0.0000   0.0000  210.312   7.4503  ?   ?  0.000000 7.450306 
1 1 1    8   29   18 o  210.862   9.7121  516.501   46.821  516.501   46.821   0.0000   0.0000  210.862   9.7121  ?   ?  0.000000 9.712110 
1 1 1    8   29   19 o  151.538   6.6911  265.209   23.187  265.209   23.187   0.0000   0.0000  151.538   6.6911  ?   ?  0.000000 6.691072 
1 1 1    8   29   20 o  130.687   10.697  200.011   31.768  200.011   31.768   0.0000   0.0000  130.687   10.697  ?   ?  0.000000 10.69712 
1 1 1    8   29   21 o   29.290   7.2488   10.297   4.8406   10.297   4.8406   0.0000   0.0000   29.290   7.2488  ?   ?  0.000000 7.248808 
1 1 1    8   29   22 o   92.384   10.707  100.802   22.257  100.802   22.257   0.0000   0.0000   92.384   10.707  ?   ?  0.000000 10.70740 
1 1 1    8   29   23 o  164.146   10.808  316.001   40.443  316.001   40.443   0.0000   0.0000  164.146   10.808  ?   ?  0.000000 10.80790 
1 1 1    8   30    0 o  193.854   10.318  436.316   45.689   0.0000   0.0000  436.316   45.689  ?   ?   193.854   10.318 0.000000 10.31827 
1 1 1    8   30    1 o   35.802   12.068   13.934   11.733   0.0000   0.0000   13.934   11.733  ?   ?    35.802   12.068 0.000000 12.06817 
1 1 1    8   30    2 o  138.600   6.6012  221.579   20.914  214.742   28.925  229.070   30.275  136.012   9.3333  140.473   9.4564 -4.461731 13.28661 
1 1 1    8   30    3 o  234.559   7.6452  634.707   41.054  659.115   56.758  607.925   59.454  238.382   10.411  228.656   11.378 9.725830 15.42251 
1 1 1    8   30    4 o  250.060   7.9093  721.612   45.283  757.029   62.728  683.069   65.437  255.409   10.737  242.271   11.818 13.13779 15.96712 
1 1 1    8   30    5 o  153.023   6.7103  270.043   23.482  271.412   32.505  268.549   33.961  152.982   9.3126  152.076   9.7934 0.9055176 13.51423 
1 1 1    8   30    6 o   74.470   6.7152   64.351   11.341   45.746   15.873   83.756   16.210   61.803   11.630   84.782   8.4527 -22.97911 14.37723 
1 1 1    8   30    7 o  233.133   10.539  630.921   56.180  630.921   56.180   0.0000   0.0000  233.133   10.539  ?   ?  0.000000 10.53917 
1 1 1    8   30    8 o   29.413   11.476   6.1606   11.174   6.1606   11.174   0.0000   0.0000   29.413   11.476  ?   ?  0.000000 11.47616 
1 1 1    8   30    9 o  111.897   7.0724  144.809   18.049  144.809   18.049   0.0000   0.0000  111.897   7.0724  ?   ?  0.000000 7.072406 
1 1 1    8   30   10 o  150.402   7.0324  261.175   24.180  261.175   24.180   0.0000   0.0000  150.402   7.0324  ?   ?  0.000000 7.032386 
1 1 1    8   30   11 o  107.718   6.9954  134.251   17.181  134.251   17.181   0.0000   0.0000  107.718   6.9954  ?   ?  0.000000 6.995358 
1 1 1    8   30   12 o  211.952   11.905  524.548   57.611  524.548   57.611   0.0000   0.0000  211.952   11.905  ?   ?  0.000000 11.90471 
1 1 1    8   30   13 o   67.503   11.764   54.517   17.542   54.517   17.542   0.0000   0.0000   67.503   11.764  ?   ?  0.000000 11.76356 
1 1 1    8   30   14 o   81.483   6.9851   77.090   12.922   77.090   12.922   0.0000   0.0000   81.483   6.9851  ?   ?  0.000000 6.985073 
1 1 1    8   30   16 o  101.852   6.3178  119.952   14.679  119.952   14.679   0.0000   0.0000  101.852   6.3178  ?   ?  0.000000 6.317754 
1 1 1    8   30   17 o   83.718   6.3072   81.197   12.016   81.197   12.016   0.0000   0.0000   83.718   6.3072  ?   ?  0.000000 6.307236 
1 1 1    8   30   18 o   41.375   8.5814   20.538   7.8722   20.538   7.8722   0.0000   0.0000   41.375   8.5814  ?   ?  0.000000 8.581399 
1 1 1    8   30   19 o   80.961   6.1716   75.974   11.368   75.974   11.368   0.0000   0.0000   80.961   6.1716  ?   ?  0.000000 6.171604 
1 1 1    8   30   20 o   94.632   6.3215  103.728   13.635  103.728   13.635   0.0000   0.0000   94.632   6.3215  ?   ?  0.000000 6.321487 
1 1 1    8   30   21 o  113.276   11.114  151.370   28.489  151.370   28.489   0.0000   0.0000  113.276   11.114  ?   ?  0.000000 11.11391 
1 1 1    8   30   22 o  192.694   11.635  437.120   51.156  437.120   51.156   0.0000   0.0000  192.694   11.635  ?   ?  0.000000 11.63469 
1 1 1    8   31    0 o  158.910   6.8267  291.514   24.811  329.661   34.511  250.701   35.696  168.587   8.9618  146.563   10.698 22.02412 13.95558 
1 1 1    8   31    1 o   83.780   10.416   82.637   19.574   0.0000   0.0000   82.637   19.574  ?   ?    83.780   10.416 0.000000 10.41575 
1 1 1    8   31    2 o  202.409   10.510  476.602   48.602   0.0000   0.0000  476.602   48.602  ?   ?   202.409   10.510 0.000000 10.51025 
1 1 1    8   31    3 o  192.496   7.0874  427.660   31.222  420.065   42.910  436.206   45.516  190.164   9.8768  193.685   10.288 -3.520630 14.26161 
1 1 1    8   31    4 o  193.222   7.0637  430.866   31.236  421.462   43.006  441.366   45.444  190.481   9.8824  194.852   10.209 -4.371780 14.20878 
1 1 1    8   31    5 o   46.608   9.2726   26.006   9.5587   31.422   14.586   21.929   12.655   50.922   12.572   42.863   12.261 8.059856 17.56039 
1 1 1    8   31    6 o  167.806   6.8715  325.008   26.378  352.632   36.444  294.615   38.227  174.348   9.1504  158.995   10.548 15.35210 13.96357 
1 1 1    8   31    7 o  172.252   9.4874  344.595   37.319  344.595   37.319   0.0000   0.0000  172.252   9.4874  ?   ?  0.000000 9.487356 
1 1 1    8   31    8 o   64.703   10.898   49.919   15.591   49.919   15.591   0.0000   0.0000   64.703   10.898  ?   ?  0.000000 10.89780 
1 1 1    8   31    9 o   57.916   11.166   40.281   14.288   40.281   14.288   0.0000   0.0000   57.916   11.166  ?   ?  0.000000 11.16625 
1 1 1    8   31   10 o  193.521   7.6020  432.896   33.659  432.896   33.659   0.0000   0.0000  193.521   7.6020  ?   ?  0.000000 7.601953 
1 1 1    8   31   11 o   60.793   8.0053   43.412   10.886   43.412   10.886   0.0000   0.0000   60.793   8.0053  ?   ?  0.000000 8.005269 
1 1 1    8   31   12 o  290.767   9.2713  980.495   61.720  980.495   61.720   0.0000   0.0000  290.767   9.2713  ?   ?  0.000000 9.271282 
1 1 1    8   31   13 o  113.428   11.203  151.231   28.751  151.231   28.751   0.0000   0.0000  113.428   11.203  ?   ?  0.000000 11.20310 
1 1 1    8   31   15 o  113.242   6.6181  148.350   17.106  148.350   17.106   0.0000   0.0000  113.242   6.6181  ?   ?  0.000000 6.618096 
1 1 1    8   31   16 o  103.022   6.4004  122.821   15.041  122.821   15.041   0.0000   0.0000  103.022   6.4004  ?   ?  0.000000 6.400433 
1 1 1    8   31   17 o  112.445   6.3746  146.255   16.365  146.255   16.365   0.0000   0.0000  112.445   6.3746  ?   ?  0.000000 6.374602 
1 1 1    8   31   18 o   64.625   6.3694   48.631   9.3136   48.631   9.3136   0.0000   0.0000   64.625   6.3694  ?   ?  0.000000 6.369366 
1 1 1    8   31   19 o   80.013   7.7685   74.790   14.070   74.790   14.070   0.0000   0.0000   80.013   7.7685  ?   ?  0.000000 7.768497 
1 1 1    8   31   20 o  145.512   6.8365  245.196   22.741  245.196   22.741   0.0000   0.0000  145.512   6.8365  ?   ?  0.000000 6.836471 
1 1 1    8   31   21 o  200.807   7.5641  467.918   34.759  467.918   34.759   0.0000   0.0000  200.807   7.5641  ?   ?  0.000000 7.564145 
1 1 1    8   31   22 o  108.499   11.510  140.131   28.192  140.131   28.192   0.0000   0.0000  108.499   11.510  ?   ?  0.000000 11.51001 
1 1 1    8   32    0 o  156.882   6.8148  284.384   24.451  299.207   33.997  268.503   35.190  160.385   9.2863  151.677   10.179 8.707245 13.77884 
1 1 1    8   32    1 o  195.401   7.1593  441.181   32.016  457.055   44.352  423.909   46.262  198.205   9.7915  190.612   10.629 7.592972 14.45172 
1 1 1    8   32    2 o  180.803   10.183  380.918   42.036   0.0000   0.0000  380.918   42.036  ?   ?   180.803   10.183 0.000000 10.18309 
1 1 1    8   32    3 o   39.523   12.013   18.354   11.847   0.0000   0.0000   18.354   11.847  ?   ?    39.523   12.013 0.000000 12.01334 
1 1 1    8   32    4 o  207.689   7.3890  498.531   35.124  543.135   48.516  449.405   50.916  216.122   9.8181  196.060   11.377 20.06187 15.02787 
1 1 1    8   32    5 o  139.551   9.3438  226.720   29.720  226.720   29.720   0.0000   0.0000  139.551   9.3438  ?   ?  0.000000 9.343821 
1 1 1    8   32    6 o   45.225   9.0436   24.515   9.0482   16.127   13.952   30.602   11.887   38.545   13.159   50.383   10.626 -11.83733 16.91361 
1 1 1    8   32    7 o  208.789   10.109  507.486   48.243  507.486   48.243   0.0000   0.0000  208.789   10.109  ?   ?  0.000000 10.10922 
1 1 1    8   32    8 o  179.252   7.5006  371.668   30.754  371.668   30.754   0.0000   0.0000  179.252   7.5006  ?   ?  0.000000 7.500570 
1 1 1    8   32    9 o  290.444   11.879  986.776   78.928  986.776   78.928   0.0000   0.0000  290.444   11.879  ?   ?  0.000000 11.87915 
1 1 1    8   32   10 o  131.346   8.9674  200.804   26.839  200.804   26.839   0.0000   0.0000  131.346   8.9674  ?   ?  0.000000 8.967356 
1 1 1    8   32   11 o  105.953   7.3159  130.225   17.661  130.225   17.661   0.0000   0.0000  105.953   7.3159  ?   ?  0.000000 7.315912 
1 1 1    8   32   12 o   82.709   7.1223   79.537   13.373   79.537   13.373   0.0000   0.0000   82.709   7.1223  ?   ?  0.000000 7.122349 
1 1 1    8   32   14 f  158.936   11.450  296.622   41.438  296.622   41.438   0.0000   0.0000  158.936   11.450  ?   ?  0.000000 11.44977 
1 1 1    8   32   15 o   76.147   11.910   69.429   20.110   69.429   20.110   0.0000   0.0000   76.147   11.910  ?   ?  0.000000 11.91001 
1 1 1    8   32   16 o  130.559   6.7554  197.344   20.150  197.344   20.150   0.0000   0.0000  130.559   6.7554  ?   ?  0.000000 6.755360 
1 1 1    8   32   17 o   40.614   7.4125   19.666   6.6472   19.666   6.6472   0.0000   0.0000   40.614   7.4125  ?   ?  0.000000 7.412540 
1 1 1    8   32   18 o   24.632   7.8039   6.9185   4.9415   6.9185   4.9415   0.0000   0.0000   24.632   7.8039  ?   ?  0.000000 7.803876 
1 1 1    8   32   19 o  185.942   9.3832  403.962   39.868  403.962   39.868   0.0000   0.0000  185.942   9.3832  ?   ?  0.000000 9.383164 
1 1 1    8   32   20 o  131.979   6.9338  202.230   20.905  202.230   20.905   0.0000   0.0000  131.979   6.9338  ?   ?  0.000000 6.933763 
1 1 1    8   32   21 o   31.537   9.6193   11.708   7.5870   11.708   7.5870   0.0000   0.0000   31.537   9.6193  ?   ?  0.000000 9.619304 
1 1 1    8   32   22 o   91.053   7.0621   96.826   14.626   96.826   14.626   0.0000   0.0000   91.053   7.0621  ?   ?  0.000000 7.062086 
1 1 1    8   32   23 o   71.998   6.8477   60.767   11.166   60.767   11.166   0.0000   0.0000   71.998   6.8477  ?   ?  0.000000 6.847704 
1 1 1    8   33    0 o  157.037   6.8539  285.232   24.614  309.332   34.201  259.335   35.453  162.975   9.1914  148.824   10.458 14.15099 13.92312 
1 1 1    8   33    1 o  222.624   7.5212  573.580   38.330  585.505   53.120  560.626   55.362  223.967   10.374  218.874   11.070 5.093307 15.17104 
1 1 1    8   33    2 o   28.914   10.401   8.2365   8.7920   3.6492   12.650   12.522   12.228   29.078   11.911   34.812   12.294 -5.734364 17.11742 
1 1 1    8   33    3 o  207.367   10.732  502.593   50.846   0.0000   0.0000  502.593   50.846  ?   ?   207.367   10.732 0.000000 10.73245 
1 1 1    8   33    4 o  103.268   9.6998  124.978   22.694   0.0000   0.0000  124.978   22.694  ?   ?   103.268   9.6998 0.000000 9.699793 
1 1 1    8   33    5 o   99.328   9.7124  115.704   21.833   0.0000   0.0000  115.704   21.833  ?   ?    99.328   9.7124 0.000000 9.712373 
1 1 1    8   33    6 o  197.590   7.2050  451.522   32.582  463.493   44.952  438.272   47.292  199.428   9.8632  193.632   10.695 5.795792 14.54904 
1 1 1    8   33    7 o  172.569   9.5485  346.960   37.627  346.960   37.627   0.0000   0.0000  172.569   9.5485  ?   ?  0.000000 9.548504 
1 1 1    8   33    8 o   78.441   8.2944   72.015   14.689   72.015   14.689   0.0000   0.0000   78.441   8.2944  ?   ?  0.000000 8.294434 
1 1 1    8   33    9 o   62.878   9.2682   46.842   12.959   46.842   12.959   0.0000   0.0000   62.878   9.2682  ?   ?  0.000000 9.268178 
1 1 1    8   33   10 o   96.243   8.9079  108.336   19.431  108.336   19.431   0.0000   0.0000   96.243   8.9079  ?   ?  0.000000 8.907917 
1 1 1    8   33   11 o   83.107   8.8632   81.011   16.626   81.011   16.626   0.0000   0.0000   83.107   8.8632  ?   ?  0.000000 8.863194 
1 1 1    8   33   12 o  231.153   12.516  629.515   66.075  629.515   66.075   0.0000   0.0000  231.153   12.516  ?   ?  0.000000 12.51596 
1 1 1    8   33   13 o  246.419   8.3450  704.845   47.073  704.845   47.073   0.0000   0.0000  246.419   8.3450  ?   ?  0.000000 8.345017 
1 1 1    8   33   14 o  259.508   8.6287  782.706   51.262  782.706   51.262   0.0000   0.0000  259.508   8.6287  ?   ?  0.000000 8.628723 
1 1 1    8   33   15 o  104.309   11.521  129.124   27.090  129.124   27.090   0.0000   0.0000  104.309   11.521  ?   ?  0.000000 11.52064 
1 1 1    8   33   16 o   78.478   7.1213   71.828   12.672   71.828   12.672   0.0000   0.0000   78.478   7.1213  ?   ?  0.000000 7.121296 
1 1 1    8   33   17 o  140.155   6.7456  227.695   21.610  227.695   21.610   0.0000   0.0000  140.155   6.7456  ?   ?  0.000000 6.745614 
1 1 1    8   33   18 o   49.258   9.2493   29.203   10.061   29.203   10.061   0.0000   0.0000   49.258   9.2493  ?   ?  0.000000 9.249310 
1 1 1    8   33   19 o  136.264   7.0380  215.858   21.911  215.858   21.911   0.0000   0.0000  136.264   7.0380  ?   ?  0.000000 7.037998 
1 1 1    8   33   20 o   44.623   10.396   24.366   10.436   24.366   10.436   0.0000   0.0000   44.623   10.396  ?   ?  0.000000 10.39562 
1 1 1    8   33   21 o   38.103   9.4875   17.735   8.2553   17.735   8.2553   0.0000   0.0000   38.103   9.4875  ?   ?  0.000000 9.487533 
1 1 1    8   33   22 o  124.927   6.8856  182.216   19.643  182.216   19.643   0.0000   0.0000  124.927   6.8856  ?   ?  0.000000 6.885573 
1 1 1    8   33   23 o  132.995   11.360  213.893   34.304  213.893   34.304   0.0000   0.0000  132.995   11.360  ?   ?  0.000000 11.36012 
1 1 1    8   34    0 o  117.163   9.5915  160.851   25.536  160.851   25.536   0.0000   0.0000  117.163   9.5915  ?   ?  0.000000 9.591503 
1 1 1    8   34    1 o   58.618   8.3857   40.631   10.948   32.042   16.061   48.086   14.963   51.166   13.499   63.342   10.684 -12.17572 17.21609 
1 1 1    8   34    2 o  104.057   6.9025  125.640   16.373  141.464   22.570  108.063   23.787  109.987   9.0307   95.521   11.067 14.46626 14.28416 
1 1 1    8   34    3 o   39.633   10.528   18.983   9.7266   27.132   13.732   10.776   13.780   47.202   12.496   34.509   12.918 12.69341 17.97289 
1 1 1    8   34    4 o  158.882   10.130  295.393   36.705   0.0000   0.0000  295.393   36.705  ?   ?   158.882   10.130 0.000000 10.13020 
1 1 1    8   34    5 o  388.983   15.229  1803.49  135.535   0.0000   0.0000  1803.49  135.535  ?   ?   388.983   15.229 0.000000 15.22862 
1 1 1    8   34    6 o  118.006   6.6032  161.270   17.792  139.827   24.192  186.535   26.259  109.166   9.7698  126.377   9.1251 -17.21085 13.36853 
1 1 1    8   34    7 o  131.292   9.0339  201.204   27.025  201.204   27.025   0.0000   0.0000  131.292   9.0339  ?   ?  0.000000 9.033897 
1 1 1    8   34    8 o   56.587   11.247   38.740   14.075   38.740   14.075   0.0000   0.0000   56.587   11.247  ?   ?  0.000000 11.24664 
1 1 1    8   34    9 o   54.176   9.6263   35.156   11.517   35.156   11.517   0.0000   0.0000   54.176   9.6263  ?   ?  0.000000 9.626296 
1 1 1    8   34   10 f   73.065   9.4381   63.131   15.440   63.131   15.440   0.0000   0.0000   73.065   9.4381  ?   ?  0.000000 9.438126 
1 1 1    8   34   12 o  119.326   6.8832  165.199   18.749  165.199   18.749   0.0000   0.0000  119.326   6.8832  ?   ?  0.000000 6.883235 
1 1 1    8   34   13 o  230.883   8.0290  619.337   42.432  619.337   42.432   0.0000   0.0000  230.883   8.0290  ?   ?  0.000000 8.028995 
1 1 1    8   34   14 o  167.054   7.2400  323.799   27.661  323.799   27.661   0.0000   0.0000  167.054   7.2400  ?   ?  0.000000 7.239983 
1 1 1    8   34   15 o   75.643   7.2172   66.886   12.364   66.886   12.364   0.0000   0.0000   75.643   7.2172  ?   ?  0.000000 7.217184 
1 1 1    8   34   16 o   42.394   12.969   21.547   13.778   21.547   13.778   0.0000   0.0000   42.394   12.969  ?   ?  0.000000 12.96901 
1 1 1    8   34   17 o  149.587   7.2906  260.406   24.926  260.406   24.926   0.0000   0.0000  149.587   7.2906  ?   ?  0.000000 7.290643 
1 1 1    8   34   18 o  136.227   7.0730  216.116   22.013  216.116   22.013   0.0000   0.0000  136.227   7.0730  ?   ?  0.000000 7.072993 
1 1 1    8   34   19 o   78.239   7.4194   71.913   13.148   71.913   13.148   0.0000   0.0000   78.239   7.4194  ?   ?  0.000000 7.419441 
1 1 1    8   34   20 o   72.661   9.0445   63.020   14.740   63.020   14.740   0.0000   0.0000   72.661   9.0445  ?   ?  0.000000 9.044506 
1 1 1    8   34   21 o   86.978   7.0649   88.870   13.966   88.870   13.966   0.0000   0.0000   86.978   7.0649  ?   ?  0.000000 7.064876 
1 1 1    8   34   22 o   41.266   9.5589   21.019   8.8649   21.019   8.8649   0.0000   0.0000   41.266   9.5589  ?   ?  0.000000 9.558892 
1 1 1    8   34   23 f   46.325   13.530   27.344   15.263   27.344   15.263   0.0000   0.0000   46.325   13.530  ?   ?  0.000000 13.52981 
1 1 1    8   34   24 o   34.457   10.024   14.644   8.3921   14.644   8.3921   0.0000   0.0000   34.457   10.024  ?   ?  0.000000 10.02378 
1 1 1    8   35    0 o  204.325   10.259  489.737   47.900  489.737   47.900   0.0000   0.0000  204.325   10.259  ?   ?  0.000000 10.25905 
1 1 1    8   35    1 o  170.358   9.6873  339.827   37.676  339.827   37.676   0.0000   0.0000  170.358   9.6873  ?   ?  0.000000 9.687291 
1 1 1    8   35    2 o  118.821   6.8156  163.815   18.487  170.115   25.389  156.705   26.972  120.484   9.2633  115.305   10.313 5.179276 13.86217 
1 1 1    8   35    3 o  195.250   7.2757  442.042   32.509  454.486   44.935  428.376   47.090  196.994   9.9828  190.889   10.805 6.105148 14.71071 
1 1 1    8   35    4 f  167.370   6.9174  324.595   26.484  324.887   36.211  324.260   38.833  166.646   9.5183  166.221   10.241 0.4245911 13.98112 
1 1 1    8   35    5 f  121.782   9.7590  174.172   27.017   0.0000   0.0000  174.172   27.017  ?   ?   121.782   9.7590 0.000000 9.759013 
1 1 1    8   35    6 o   95.166   9.8420  106.826   21.162   0.0000   0.0000  106.826   21.162  ?   ?    95.166   9.8420 0.000000 9.841997 
1 1 1    8   35    8 o  140.883   8.8746  231.968   28.516  231.968   28.516   0.0000   0.0000  140.883   8.8746  ?   ?  0.000000 8.874563 
1 1 1    8   35    9 o   87.768   9.0853   90.686   18.016   90.686   18.016   0.0000   0.0000   87.768   9.0853  ?   ?  0.000000 9.085301 
1 1 1    8   35   10 o  117.352   13.111  165.239   34.668  165.239   34.668   0.0000   0.0000  117.352   13.111  ?   ?  0.000000 13.11051 
1 1 1    8   35   11 o  228.862   7.9701  609.095   41.751  609.095   41.751   0.0000   0.0000  228.862   7.9701  ?   ?  0.000000 7.970052 
1 1 1    8   35   12 o  101.253   8.6695  120.265   19.930  120.265   19.930   0.0000   0.0000  101.253   8.6695  ?   ?  0.000000 8.669497 
1 1 1    8   35   13 o  185.048   7.3861  398.085   31.270  398.085   31.270   0.0000   0.0000  185.048   7.3861  ?   ?  0.000000 7.386066 
1 1 1    8   35   14 o   15.690   7.2300  -4.6097   6.0234  -4.6097   6.0234   0.0000   0.0000   15.690   7.2300  ?   ?  0.000000 7.229955 
1 1 1    8   35   15 o   65.443   7.5835   50.462   11.167   50.462   11.167   0.0000   0.0000   65.443   7.5835  ?   ?  0.000000 7.583465 
1 1 1    8   35   16 o  147.313   7.5422  253.381   25.386  253.381   25.386   0.0000   0.0000  147.313   7.5422  ?   ?  0.000000 7.542212 
1 1 1    8   35   17 o  112.319   12.639  153.348   31.981  153.348   31.981   0.0000   0.0000  112.319   12.639  ?   ?  0.000000 12.63950 
1 1 1    8   35   18 o   64.934   8.2945   50.201   12.065   50.201   12.065   0.0000   0.0000   64.934   8.2945  ?   ?  0.000000 8.294478 
1 1 1    8   35   19 o   78.121   7.4042   72.003   13.102   72.003   13.102   0.0000   0.0000   78.121   7.4042  ?   ?  0.000000 7.404162 
1 1 1    8   35   20 o  100.094   8.5835  119.179   19.506  119.179   19.506   0.0000   0.0000  100.094   8.5835  ?   ?  0.000000 8.583508 
1 1 1    8   35   21 o   69.632   9.8636   59.033   15.305   59.033   15.305   0.0000   0.0000   69.632   9.8636  ?   ?  0.000000 9.863607 
1 1 1    8   35   22 o   83.314   7.2957   82.275   13.794   82.275   13.794   0.0000   0.0000   83.314   7.2957  ?   ?  0.000000 7.295746 
1 1 1    8   35   23 o   45.218   8.2377   24.993   8.2246   24.993   8.2246   0.0000   0.0000   45.218   8.2377  ?   ?  0.000000 8.237672 
1 1 1    8   35   24 o   22.765   8.7447   4.4436   6.4128   4.4436   6.4128   0.0000   0.0000   22.765   8.7447  ?   ?  0.000000 8.744658 
1 1 1    8   36    0 o  108.491   6.9065  136.969   17.088  144.766   24.029  128.992   24.305  110.808   9.5528  104.314   10.298 6.493935 14.04654 
1 1 1    8   36    1 o  148.917   9.4766  260.490   32.184  260.490   32.184   0.0000   0.0000  148.917   9.4766  ?   ?  0.000000 9.476607 
1 1 1    8   36    2 o  121.959   9.4805  174.998   26.298  174.998   26.298   0.0000   0.0000  121.959   9.4805  ?   ?  0.000000 9.480483 
1 1 1    8   36    3 o   78.247   7.1754   71.578   12.728   73.913   17.026   68.620   19.162   78.930   9.6074   75.483   11.431 3.447205 14.93249 
1 1 1    8   36    4 o   36.627   10.543   16.137   9.3299   15.818   12.968   16.479   13.433   37.557   12.688   38.273   12.913 -0.7155037 18.10325 
1 1 1    8   36    5 o   46.036   9.1388   25.582   9.3043   19.339   13.381   31.426   12.946   40.513   12.843   50.662   11.421 -10.14925 17.18638 
1 1 1    8   36    6 o  153.087   9.2750  274.816   32.397  274.816   32.397   0.0000   0.0000  153.087   9.2750  ?   ?  0.000000 9.274956 
1 1 1    8   36    8 o   67.076   9.5754   53.656   14.307   53.656   14.307   0.0000   0.0000   67.076   9.5754  ?   ?  0.000000 9.575403 
1 1 1    8   36    9 o  116.762   13.413  164.848   35.252  164.848   35.252   0.0000   0.0000  116.762   13.413  ?   ?  0.000000 13.41322 
1 1 1    8   36   10 o  140.732   7.3740  230.720   23.707  230.720   23.707   0.0000   0.0000  140.732   7.3740  ?   ?  0.000000 7.374048 
1 1 1    8   36   11 o  112.378   7.3182  147.377   18.751  147.377   18.751   0.0000   0.0000  112.378   7.3182  ?   ?  0.000000 7.318177 
1 1 1    8   36   12 o  109.762   13.259  146.467   32.687  146.467   32.687   0.0000   0.0000  109.762   13.259  ?   ?  0.000000 13.25867 
1 1 1    8   36   13 o   33.884   11.322   13.022   10.329   13.022   10.329   0.0000   0.0000   33.884   11.322  ?   ?  0.000000 11.32216 
1 1 1    8   36   14 o   60.779   8.4766   44.056   11.490   44.056   11.490   0.0000   0.0000   60.779   8.4766  ?   ?  0.000000 8.476556 
1 1 1    8   36   15 o  111.964   7.7980  147.279   19.890  147.279   19.890   0.0000   0.0000  111.964   7.7980  ?   ?  0.000000 7.798048 
1 1 1    8   36   16 o   38.524   10.992   18.234   10.184   18.234   10.184   0.0000   0.0000   38.524   10.992  ?   ?  0.000000 10.99233 
1 1 1    8   36   17 o   46.411   15.145   26.688   18.517   26.688   18.517   0.0000   0.0000   46.411   15.145  ?   ?  0.000000 15.14526 
1 1 1    8   36   19 o   43.583   9.4844   23.501   9.2062   23.501   9.2062   0.0000   0.0000   43.583   9.4844  ?   ?  0.000000 9.484356 
1 1 1    8   36   20 o   61.804   8.0263   45.909   11.104   45.909   11.104   0.0000   0.0000   61.804   8.0263  ?   ?  0.000000 8.026295 
1 1 1    8   36   21 o   61.693   10.288   47.238   14.038   47.238   14.038   0.0000   0.0000   61.693   10.288  ?   ?  0.000000 10.28816 
1 1 1    8   36   22 o   40.537   9.8518   20.692   9.0644   20.692   9.0644   0.0000   0.0000   40.537   9.8518  ?   ?  0.000000 9.851826 
1 1 1    8   36   23 o   79.754   7.1325   75.911   12.903   75.911   12.903   0.0000   0.0000   79.754   7.1325  ?   ?  0.000000 7.132479 
1 1 1    8   37    0 o  153.045   6.7869  272.445   23.752  279.890   32.582  264.000   34.700  154.169   9.2616  149.290   10.200 4.878372 13.77766 
1 1 1    8   37    1 o   72.328   7.3756   61.460   12.058   58.682   16.610   64.556   17.534   69.723   10.736   73.183   10.774 -3.460304 15.20925 
1 1 1    8   37    2 o   81.402   7.1280   77.567   13.167   60.854   18.498   94.733   18.747   70.676   11.835   89.419   9.2802 -18.74300 15.03974 
1 1 1    8   37    3 o   45.346   12.032   25.365   12.713   25.365   12.713   0.0000   0.0000   45.346   12.032  ?   ?  0.000000 12.03212 
1 1 1    8   37    4 o   48.320   8.6518   28.088   9.2316   20.916   12.679   36.179   13.467   41.510   12.386   54.335   11.185 -12.82473 16.68914 
1 1 1    8   37    5 o   36.730   11.733   15.841   11.152   15.841   11.152   0.0000   0.0000   36.730   11.733  ?   ?  0.000000 11.73341 
1 1 1    8   37    6 o   69.079   10.814   57.700   16.564   0.0000   0.0000   57.700   16.564  ?   ?    69.079   10.814 0.000000 10.81426 
1 1 1    8   37    7 o   42.854   11.597   22.596   11.668   22.596   11.668   0.0000   0.0000   42.854   11.597  ?   ?  0.000000 11.59704 
1 1 1    8   37    9 o  120.695   7.3814  170.322   20.326  170.322   20.326   0.0000   0.0000  120.695   7.3814  ?   ?  0.000000 7.381443 
1 1 1    8   37   10 o  128.830   7.2829  193.997   21.421  193.997   21.421   0.0000   0.0000  128.830   7.2829  ?   ?  0.000000 7.282904 
1 1 1    8   37   11 o  103.892   7.2527  126.449   17.165  126.449   17.165   0.0000   0.0000  103.892   7.2527  ?   ?  0.000000 7.252651 
1 1 1    8   37   12 o   68.942   8.3271   56.546   12.894   56.546   12.894   0.0000   0.0000   68.942   8.3271  ?   ?  0.000000 8.327065 
1 1 1    8   37   13 o  133.784   8.7017  211.773   26.543  211.773   26.543   0.0000   0.0000  133.784   8.7017  ?   ?  0.000000 8.701665 
1 1 1    8   37   14 o   37.734   12.702   16.669   12.997   16.669   12.997   0.0000   0.0000   37.734   12.702  ?   ?  0.000000 12.70177 
1 1 1    8   37   15 o   61.232   9.1764   45.410   12.485   45.410   12.485   0.0000   0.0000   61.232   9.1764  ?   ?  0.000000 9.176394 
1 1 1    8   37   16 o   24.960   10.058   3.8755   8.8487   3.8755   8.8487   0.0000   0.0000   24.960   10.058  ?   ?  0.000000 10.05805 
1 1 1    8   37   17 o   45.132   9.9080   25.354   9.9696   25.354   9.9696   0.0000   0.0000   45.132   9.9080  ?   ?  0.000000 9.908028 
1 1 1    8   37   18 o   87.508   13.667   98.179   26.521   98.179   26.521   0.0000   0.0000   87.508   13.667  ?   ?  0.000000 13.66713 
1 1 1    8   37   19 o   83.582   7.4422   83.258   14.111   83.258   14.111   0.0000   0.0000   83.582   7.4422  ?   ?  0.000000 7.442241 
1 1 1    8   37   20 o   30.935   10.581   11.124   9.0219   11.124   9.0219   0.0000   0.0000   30.935   10.581  ?   ?  0.000000 10.58067 
1 1 1    8   37   21 f   39.343   10.391   19.722   9.5096   19.722   9.5096   0.0000   0.0000   39.343   10.391  ?   ?  0.000000 10.39111 
1 1 1    8   37   22 o   29.432   10.821   9.2728   9.5877   9.2728   9.5877   0.0000   0.0000   29.432   10.821  ?   ?  0.000000 10.82055 
1 1 1    8   37   23 o   36.427   8.8247   16.749   7.2907   16.749   7.2907   0.0000   0.0000   36.427   8.8247  ?   ?  0.000000 8.824677 
1 1 1    8   38    0 o   55.907   8.4544   37.485   10.497   37.631   14.497   37.324   15.220   54.997   11.849   54.598   12.439 0.3996620 17.17908 
1 1 1    8   38    1 o  191.502   7.1532  428.399   31.348  430.175   42.955  426.376   45.852  190.290   9.8806  188.926   10.630 1.363800 14.51266 
1 1 1    8   38    2 o   80.048   7.1547   75.303   12.991   67.116   17.232   86.083   19.773   74.521   10.367   84.526   10.425 -10.00568 14.70234 
1 1 1    8   38    3 o   72.871   7.5112   62.663   12.368   74.596   17.405   50.491   17.578   78.820   9.8469   63.727   12.479 15.09299 15.89627 
1 1 1    8   38    4 f   20.205   9.1555  -4.7857   9.1422  -4.7857   9.1422   0.0000   0.0000   20.205   9.1555  ?   ?  0.000000 9.155532 
1 1 1    8   38    5 o  111.340   6.6863  144.806   16.987  134.444   22.929  157.415   25.293  106.250   9.5140  114.952   9.6882 -8.701706 13.57854 
1 1 1    8   38    6 o   96.800   9.9687  112.239   21.806   0.0000   0.0000  112.239   21.806  ?   ?    96.800   9.9687 0.000000 9.968697 
1 1 1    8   38    7 o  105.525   9.0781  132.348   21.748  132.348   21.748   0.0000   0.0000  105.525   9.0781  ?   ?  0.000000 9.078090 
1 1 1    8   38    8 o   81.184   9.3986   78.980   17.169   78.980   17.169   0.0000   0.0000   81.184   9.3986  ?   ?  0.000000 9.398644 
1 1 1    8   38   10 o   73.940   8.5827   65.331   14.278   65.331   14.278   0.0000   0.0000   73.940   8.5827  ?   ?  0.000000 8.582666 
1 1 1    8   38   11 o  112.280   7.4080  148.515   18.961  148.515   18.961   0.0000   0.0000  112.280   7.4080  ?   ?  0.000000 7.408003 
1 1 1    8   38   12 o   66.290   8.6160   52.851   12.784   52.851   12.784   0.0000   0.0000   66.290   8.6160  ?   ?  0.000000 8.616042 
1 1 1    8   38   13 o   57.913   10.406   41.504   13.307   41.504   13.307   0.0000   0.0000   57.913   10.406  ?   ?  0.000000 10.40576 
1 1 1    8   38   14 o   18.058   8.4520  -8.0537   8.7412  -8.0537   8.7412   0.0000   0.0000   18.058   8.4520  ?   ?  0.000000 8.451994 
1 1 1    8   38   15 o   49.113   11.826   30.814   13.155   30.814   13.155   0.0000   0.0000   49.113   11.826  ?   ?  0.000000 11.82595 
1 1 1    8   38   16 o   23.409   9.7238   2.2811   8.5892   2.2811   8.5892   0.0000   0.0000   23.409   9.7238  ?   ?  0.000000 9.723807 
1 1 1    8   38   17 o  107.723   7.2831  137.971   17.880  137.971   17.880   0.0000   0.0000  107.723   7.2831  ?   ?  0.000000 7.283056 
1 1 1    8   38   18 o   85.325   7.5469   87.190   14.610   87.190   14.610   0.0000   0.0000   85.325   7.5469  ?   ?  0.000000 7.546908 
1 1 1    8   38   19 o   82.670   14.626   91.750   26.704   91.750   26.704   0.0000   0.0000   82.670   14.626  ?   ?  0.000000 14.62570 
1 1 1    8   38   20 o   46.668   10.323   27.863   10.751   27.863   10.751   0.0000   0.0000   46.668   10.323  ?   ?  0.000000 10.32341 
1 1 1    8   38   21 o   36.107   10.298   16.724   8.9401   16.724   8.9401   0.0000   0.0000   36.107   10.298  ?   ?  0.000000 10.29774 
1 1 1    8   38   22 o   28.476   10.600   8.6663   9.2513   8.6663   9.2513   0.0000   0.0000   28.476   10.600  ?   ?  0.000000 10.59978 
1 1 1    8   38   23 o   56.932   8.1213   40.104   10.299   40.104   10.299   0.0000   0.0000   56.932   8.1213  ?   ?  0.000000 8.121318 
1 1 1    8   38   24 o   17.522   7.4823   0.4043   5.3151   0.4043   5.3151   0.0000   0.0000   17.522   7.4823  ?   ?  0.000000 7.482252 
1 1 1    8   39    0 o   86.726   6.9386   88.640   13.680   90.932   18.748   86.030   20.006   86.799   9.5814   83.920   10.638 2.878960 14.31648 
1 1 1    8   39    1 o   54.238   8.5014   35.568   10.223   42.866   14.088   27.449   14.859   58.806   10.850   46.425   13.288 12.38073 17.15461 
1 1 1    8   39    2 o  113.227   6.6204  150.325   17.109  148.920   23.178  152.007   25.362  111.574   9.1420  112.302   9.9543 -0.7282791 13.51529 
1 1 1    8   39    3 o   97.763   9.5882  115.021   21.213  115.021   21.213   0.0000   0.0000   97.763   9.5882  ?   ?  0.000000 9.588167 
1 1 1    8   39    4 o  102.800   6.8047  124.171   15.946  115.408   21.590  134.688   23.652   97.837   9.7562  105.695   9.8759 -7.858086 13.88224 
1 1 1    8   39    6 o   55.706   8.3872   37.461   10.379   40.874   14.092   33.416   15.343   57.243   11.140   51.056   13.058 6.186913 17.16429 
1 1 1    8   39    7 o   79.275   9.1196   75.756   16.272   75.756   16.272   0.0000   0.0000   79.275   9.1196  ?   ?  0.000000 9.119648 
1 1 1    8   39    8 o   42.072   11.813   22.354   11.858   22.354   11.858   0.0000   0.0000   42.072   11.813  ?   ?  0.000000 11.81262 
1 1 1    8   39    9 f   95.843   7.5470  108.983   16.448  108.983   16.448   0.0000   0.0000   95.843   7.5470  ?   ?  0.000000 7.546969 
1 1 1    8   39   10 o   37.681   15.953   7.1610   23.804   7.1610   23.804   0.0000   0.0000   37.681   15.953  ?   ?  0.000000 15.95266 
1 1 1    8   39   11 o   34.486   10.659   14.609   9.2780   14.609   9.2780   0.0000   0.0000   34.486   10.659  ?   ?  0.000000 10.65948 
1 1 1    8   39   12 o   59.541   10.970   44.553   14.422   44.553   14.422   0.0000   0.0000   59.541   10.970  ?   ?  0.000000 10.96982 
1 1 1    8   39   13 o  118.435   7.4292  166.754   20.069  166.754   20.069   0.0000   0.0000  118.435   7.4292  ?   ?  0.000000 7.429249 
1 1 1    8   39   14 o   67.763   8.8994   56.093   13.491   56.093   13.491   0.0000   0.0000   67.763   8.8994  ?   ?  0.000000 8.899352 
1 1 1    8   39   15 o   37.963   11.946   18.270   11.598   18.270   11.598   0.0000   0.0000   37.963   11.946  ?   ?  0.000000 11.94627 
1 1 1    8   39   16 o  103.197   7.4323  127.469   17.465  127.469   17.465   0.0000   0.0000  103.197   7.4323  ?   ?  0.000000 7.432268 
1 1 1    8   39   17 o   44.570   10.031   25.336   10.001   25.336   10.001   0.0000   0.0000   44.570   10.031  ?   ?  0.000000 10.03111 
1 1 1    8   39   18 o   58.712   8.6098   42.567   11.244   42.567   11.244   0.0000   0.0000   58.712   8.6098  ?   ?  0.000000 8.609808 
1 1 1    8   39   19 o   30.634   13.064   4.3816   16.165   4.3816   16.165   0.0000   0.0000   30.634   13.064  ?   ?  0.000000 13.06414 
1 1 1    8   39   20 o   31.451   10.050   12.407   8.1816   12.407   8.1816   0.0000   0.0000   31.451   10.050  ?   ?  0.000000 10.05048 
1 1 1    8   39   21 o   25.967   9.8058   6.8743   7.9773   6.8743   7.9773   0.0000   0.0000   25.967   9.8058  ?   ?  0.000000 9.805849 
1 1 1    8   39   22 o   45.409   9.7013   26.739   9.7921   26.739   9.7921   0.0000   0.0000   45.409   9.7013  ?   ?  0.000000 9.701293 
1 1 1    8   39   23 o   25.477   9.3218   7.1465   7.1023   7.1465   7.1023   0.0000   0.0000   25.477   9.3218  ?   ?  0.000000 9.321765 
1 1 1    8   39   24 o   33.079   9.5698   14.258   7.6685   14.258   7.6685   0.0000   0.0000   33.079   9.5698  ?   ?  0.000000 9.569839 
1 1 1    8   40    0 o   59.211   12.008   44.931   15.741   0.0000   0.0000   44.931   15.741  ?   ?    59.211   12.008 0.000000 12.00775 
1 1 1    8   40    1 o   76.152   7.2985   69.152   12.586   60.394   16.771   80.445   19.043   69.511   10.881   80.582   10.563 -11.07068 15.16453 
1 1 1    8   40    2 f   95.651   9.6445  111.577   20.860  111.577   20.860   0.0000   0.0000   95.651   9.6445  ?   ?  0.000000 9.644508 
1 1 1    8   40    3 o   97.248   6.8377  111.905   15.147   73.476   20.454  158.569   22.539   76.116   12.128  114.831   8.6250 -38.71442 14.88249 
1 1 1    8   40    4 o   88.996   10.704   98.047   21.401   0.0000   0.0000   98.047   21.401  ?   ?    88.996   10.704 0.000000 10.70448 
1 1 1    8   40    5 o   65.509   7.4624   51.416   11.007   63.123   14.568   35.839   16.803   71.993   9.0245   52.046   13.844 19.94750 16.52543 
1 1 1    8   40    6 o   71.934   10.167   64.011   16.299   64.011   16.299   0.0000   0.0000   71.934   10.167  ?   ?  0.000000 10.16690 
1 1 1    8   40    7 o   40.896   12.028   21.412   12.026   21.412   12.026   0.0000   0.0000   40.896   12.028  ?   ?  0.000000 12.02766 
1 1 1    8   40    8 o   74.295   9.6937   67.913   16.117   67.913   16.117   0.0000   0.0000   74.295   9.6937  ?   ?  0.000000 9.693737 
1 1 1    8   40    9 o   36.537   10.908   16.820   9.8304   16.820   9.8304   0.0000   0.0000   36.537   10.908  ?   ?  0.000000 10.90752 
1 1 1    8   40   10 o   99.038   8.3761  118.429   18.839  118.429   18.839   0.0000   0.0000   99.038   8.3761  ?   ?  0.000000 8.376130 
1 1 1    8   40   11 o   49.021   17.663   32.657   25.367   32.657   25.367   0.0000   0.0000   49.021   17.663  ?   ?  0.000000 17.66284 
1 1 1    8   40   12 o   49.522   10.557   31.329   11.618   31.329   11.618   0.0000   0.0000   49.522   10.557  ?   ?  0.000000 10.55662 
1 1 1    8   40   13 o   35.019   11.113   15.428   10.017   15.428   10.017   0.0000   0.0000   35.019   11.113  ?   ?  0.000000 11.11310 
1 1 1    8   40   14 o   62.491   9.0452   48.426   12.581   48.426   12.581   0.0000   0.0000   62.491   9.0452  ?   ?  0.000000 9.045235 
1 1 1    8   40   15 o   31.714   11.010   12.014   9.7820   12.014   9.7820   0.0000   0.0000   31.714   11.010  ?   ?  0.000000 11.01029 
1 1 1    8   40   16 o   42.188   11.792   23.624   11.845   23.624   11.845   0.0000   0.0000   42.188   11.792  ?   ?  0.000000 11.79222 
1 1 1    8   40   17 o  100.835   7.5269  123.196   17.273  123.196   17.273   0.0000   0.0000  100.835   7.5269  ?   ?  0.000000 7.526859 
1 1 1    8   40   18 o   37.517   10.322   18.421   9.1556   18.421   9.1556   0.0000   0.0000   37.517   10.322  ?   ?  0.000000 10.32247 
1 1 1    8   40   19 o   39.014   10.046   19.952   9.0392   19.952   9.0392   0.0000   0.0000   39.014   10.046  ?   ?  0.000000 10.04636 
1 1 1    8   40   20 o   24.266   11.049  -4.3867   13.516  -4.3867   13.516   0.0000   0.0000   24.266   11.049  ?   ?  0.000000 11.04901 
1 1 1    8   40   21 o   46.479   11.597   29.549   12.316   29.549   12.316   0.0000   0.0000   46.479   11.597  ?   ?  0.000000 11.59702 
1 1 1    8   40   22 o   29.955   9.3061   11.504   7.0614   11.504   7.0614   0.0000   0.0000   29.955   9.3061  ?   ?  0.000000 9.306089 
1 1 1    8   40   23 o   22.272   9.2060   3.0085   7.6468   3.0085   7.6468   0.0000   0.0000   22.272   9.2060  ?   ?  0.000000 9.206035 
1 1 1    8   41    0 o  101.017   9.3070  125.561   21.311  125.561   21.311   0.0000   0.0000  101.017   9.3070  ?   ?  0.000000 9.306957 
1 1 1    8   41    1 o   25.404   10.956   0.8334   11.606   0.0000   0.0000   0.8334   11.606  ?   ?    25.404   10.956 0.000000 10.95551 
1 1 1    8   41    2 o  110.784   6.7631  145.987   17.094  138.699   23.442  154.261   24.980  105.925   9.7637  111.667   9.8595 -5.741898 13.87585 
1 1 1    8   41    3 o  101.159   10.158  127.299   23.237   0.0000   0.0000  127.299   23.237  ?   ?   101.159   10.158 0.000000 10.15775 
1 1 1    8   41    4 o  117.256   6.7347  163.441   18.027  186.486   24.597  136.698   26.497  123.808   8.7220  103.895   11.307 19.91333 14.28040 
1 1 1    8   41    5 o   78.306   6.7726   73.204   12.038   67.384   16.193   80.395   17.999   73.513   9.8568   80.295   9.9942 -6.782211 14.03711 
1 1 1    8   41    6 o   43.030   9.3350   23.388   8.9431   22.287   12.119   24.704   13.251   41.245   12.059   43.199   12.604 -1.953987 17.44379 
1 1 1    8   41    7 o   57.895   10.714   42.844   13.696   42.844   13.696   0.0000   0.0000   57.895   10.714  ?   ?  0.000000 10.71389 
1 1 1    8   41    8 f   31.373   10.804   11.731   9.4106   11.731   9.4106   0.0000   0.0000   31.373   10.804  ?   ?  0.000000 10.80370 
1 1 1    8   41    9 o   54.481   11.453   38.701   13.849   38.701   13.849   0.0000   0.0000   54.481   11.453  ?   ?  0.000000 11.45273 
1 1 1    8   41   10 f   44.851   11.756   26.625   12.231   26.625   12.231   0.0000   0.0000   44.851   11.756  ?   ?  0.000000 11.75564 
1 1 1    8   41   11 o   29.377   11.072   9.0533   10.159   9.0533   10.159   0.0000   0.0000   29.377   11.072  ?   ?  0.000000 11.07184 
1 1 1    8   41   12 o   48.458   17.535   34.254   25.033   34.254   25.033   0.0000   0.0000   48.458   17.535  ?   ?  0.000000 17.53481 
1 1 1    8   41   13 o   29.900   11.170   9.7574   10.292   9.7574   10.292   0.0000   0.0000   29.900   11.170  ?   ?  0.000000 11.17035 
1 1 1    8   41   14 o   42.302   11.196   23.796   11.025   23.796   11.025   0.0000   0.0000   42.302   11.196  ?   ?  0.000000 11.19573 
1 1 1    8   41   15 o   29.938   10.836   10.455   9.5603   10.455   9.5603   0.0000   0.0000   29.938   10.836  ?   ?  0.000000 10.83580 
1 1 1    8   41   16 f   41.105   11.811   22.969   11.718   22.969   11.718   0.0000   0.0000   41.105   11.811  ?   ?  0.000000 11.81089 
1 1 1    8   41   17 o   22.427   9.8009   0.0003   9.5465   0.0003   9.5465   0.0000   0.0000   22.427   9.8009  ?   ?  0.000000 9.800912 
1 1 1    8   41   18 o   43.324   9.9563   24.776   9.6808   24.776   9.6808   0.0000   0.0000   43.324   9.9563  ?   ?  0.000000 9.956303 
1 1 1    8   41   19 o   40.018   10.182   21.395   9.3627   21.395   9.3627   0.0000   0.0000   40.018   10.182  ?   ?  0.000000 10.18248 
1 1 1    8   41   20 f   22.514   10.547  -9.0005   13.661  -9.0005   13.661   0.0000   0.0000   22.514   10.547  ?   ?  0.000000 10.54704 
1 1 1    8   41   21 o   36.212   10.227   17.617   8.8617   17.617   8.8617   0.0000   0.0000   36.212   10.227  ?   ?  0.000000 10.22743 
1 1 1    8   41   22 o   44.123   9.4081   25.682   9.2255   25.682   9.2255   0.0000   0.0000   44.123   9.4081  ?   ?  0.000000 9.408128 
1 1 1    8   42    0 o   70.679   7.4143   60.843   11.835   57.933   15.772   64.591   17.903   66.976   10.627   70.113   11.540 -3.136749 15.68742 
1 1 1    8   42    1 o   97.529   6.7561  114.235   15.012  103.822   20.034  127.568   22.670   90.743   9.7852  100.490   9.9721 -9.747032 13.97110 
1 1 1    8   42    2 o   84.384   10.997   91.873   20.768   0.0000   0.0000   91.873   20.768  ?   ?    84.384   10.997 0.000000 10.99741 
1 1 1    8   42    3 o   38.963   9.4792   19.541   8.3850   26.615   11.451   11.365   12.312   44.813   11.183   32.085   12.167 12.72834 16.52580 
1 1 1    8   42    4 o   57.805   7.9144   41.154   10.213   43.100   14.287   39.121   14.603   57.270   11.284   53.994   12.099 3.275730 16.54405 
1 1 1    8   42    5 o   51.435   8.7228   33.198   9.9180   29.310   12.346   40.273   16.654   46.852   11.566   53.852   13.513 -7.000954 17.78696 
1 1 1    8   42    6 o   28.441   10.296   9.1563   8.6323   5.4170   10.487   17.016   15.203   26.828   10.899   36.951   13.619 -10.12321 17.44310 
1 1 1    8   42    7 o   17.857   8.3217  -6.4838   8.3246  -6.4838   8.3246   0.0000   0.0000   17.857   8.3217  ?   ?  0.000000 8.321659 
1 1 1    8   42    8 o   34.877   13.310   14.131   14.791   14.131   14.791   0.0000   0.0000   34.877   13.310  ?   ?  0.000000 13.30956 
1 1 1    8   42    9 o   23.555   10.345  -0.4577   10.754  -0.4577   10.754   0.0000   0.0000   23.555   10.345  ?   ?  0.000000 10.34505 
1 1 1    8   42   10 o   25.580   10.491   4.5063   9.8273   4.5063   9.8273   0.0000   0.0000   25.580   10.491  ?   ?  0.000000 10.49054 
1 1 1    8   42   11 o   28.049   10.887   7.8617   10.016   7.8617   10.016   0.0000   0.0000   28.049   10.887  ?   ?  0.000000 10.88745 
1 1 1    8   42   12 o   36.428   15.615   11.314   23.311   11.314   23.311   0.0000   0.0000   36.428   15.615  ?   ?  0.000000 15.61502 
1 1 1    8   42   13 o   24.672   11.802 -17.6840   18.902 -17.6840   18.902   0.0000   0.0000   24.672   11.802  ?   ?  0.000000 11.80226 
1 1 1    8   42   14 o   20.212   9.0724  -2.3184   8.7357  -2.3184   8.7357   0.0000   0.0000   20.212   9.0724  ?   ?  0.000000 9.072381 
1 1 1    8   42   15 o   29.537   10.768   10.448   9.4639   10.448   9.4639   0.0000   0.0000   29.537   10.768  ?   ?  0.000000 10.76785 
1 1 1    8   42   16 o   27.611   10.573   8.2495   9.3545   8.2495   9.3545   0.0000   0.0000   27.611   10.573  ?   ?  0.000000 10.57293 
1 1 1    8   42   17 o   41.906   11.601   24.519   11.524   24.519   11.524   0.0000   0.0000   41.906   11.601  ?   ?  0.000000 11.60052 
1 1 1    8   42   18 o   65.146   8.7799   54.287   12.779   54.287   12.779   0.0000   0.0000   65.146   8.7799  ?   ?  0.000000 8.779949 
1 1 1    8   42   19 o   22.132   9.4527   1.7709   8.4864   1.7709   8.4864   0.0000   0.0000   22.132   9.4527  ?   ?  0.000000 9.452710 
1 1 1    8   42   20 o   21.572   9.1461   2.0087   7.8441   2.0087   7.8441   0.0000   0.0000   21.572   9.1461  ?   ?  0.000000 9.146137 
1 1 1    8   43    0 o   38.293   11.350   19.986   10.675   54.220   15.775  -8.9328   14.498   63.598   11.230   23.378   10.924 40.22011 15.66676 
1 1 1    8   43    1 o   23.748   10.487  -0.4419   11.193   0.0000   0.0000  -0.4419   11.193  ?   ?    23.748   10.487 0.000000 10.48695 
1 1 1    8   43    2 o   34.703   9.9793   15.877   8.3623   19.138   10.995   11.403   12.879   37.536   11.604   31.841   12.350 5.695133 16.94610 
1 1 1    8   43    3 o   32.339   11.650   13.026   11.034   0.0000   0.0000   13.026   11.034  ?   ?    32.339   11.650 0.000000 11.64964 
1 1 1    8   43    4 o   82.052   12.065   91.045   22.017   0.0000   0.0000   91.045   22.017  ?   ?    82.052   12.065 0.000000 12.06512 
1 1 1    8   43    5 o   11.974   5.8801 -10.6906   5.5675  -6.9588   6.4472 -21.6350   11.041   14.847   7.0430   16.406   8.0995 -1.558304 10.73342 
1 1 1    8   43    6 o   58.249   8.4821   42.801   10.994   42.186   13.678   43.925   18.480   56.150   11.020   54.468   14.531 1.681347 18.23714 
1 1 1    8   43    7 o   62.794   12.964   55.320   18.043   55.320   18.043   0.0000   0.0000   62.794   12.964  ?   ?  0.000000 12.96420 
1 1 1    8   43    8 o   32.494   11.643   13.373   11.006   13.373   11.006   0.0000   0.0000   32.494   11.643  ?   ?  0.000000 11.64330 
1 1 1    8   43    9 o   21.655   9.8321  -3.5012   10.608  -3.5012   10.608   0.0000   0.0000   21.655   9.8321  ?   ?  0.000000 9.832072 
1 1 1    8   43   10 o   44.485   11.466   27.335   11.767   27.335   11.767   0.0000   0.0000   44.485   11.466  ?   ?  0.000000 11.46621 
1 1 1    8   43   11 o   34.648   11.748   16.172   11.119   16.172   11.119   0.0000   0.0000   34.648   11.748  ?   ?  0.000000 11.74803 
1 1 1    8   43   12 o   33.782   11.268   15.332   10.231   15.332   10.231   0.0000   0.0000   33.782   11.268  ?   ?  0.000000 11.26800 
1 1 1    8   43   13 o   71.723   18.942   90.724   31.601   90.724   31.601   0.0000   0.0000   71.723   18.942  ?   ?  0.000000 18.94197 
1 1 1    8   43   14 f   29.724   13.622  -1.8677   20.979  -1.8677   20.979   0.0000   0.0000   29.724   13.622  ?   ?  0.000000 13.62195 
1 1 1    8   43   15 o   33.172   11.185   14.863   10.078   14.863   10.078   0.0000   0.0000   33.172   11.185  ?   ?  0.000000 11.18467 
1 1 1    8   43   16 o   30.398   10.932   11.785   9.7120   11.785   9.7120   0.0000   0.0000   30.398   10.932  ?   ?  0.000000 10.93208 
1 1 1    8   43   17 o   44.174   10.763   27.005   10.798   27.005   10.798   0.0000   0.0000   44.174   10.763  ?   ?  0.000000 10.76330 
1 1 1    8   43   18 o   16.973   7.9091  -5.2747   7.5178  -5.2747   7.5178   0.0000   0.0000   16.973   7.9091  ?   ?  0.000000 7.909148 
1 1 1    8   43   19 o   32.118   10.516   14.132   8.9244   14.132   8.9244   0.0000   0.0000   32.118   10.516  ?   ?  0.000000 10.51635 
1 1 1    8   43   20 o   29.746   11.210   11.351   10.413   11.351   10.413   0.0000   0.0000   29.746   11.210  ?   ?  0.000000 11.20971 
1 1 1    8   44    1 o   37.900   14.313   20.959   16.996   20.959   16.996   0.0000   0.0000   37.900   14.313  ?   ?  0.000000 14.31292 
1 1 1    8   44    2 o   52.114   9.6035   35.978   11.050   43.283   17.572   31.199   14.212   53.167   14.164   45.936   12.945 7.231388 19.18787 
1 1 1    8   44    3 o   21.080   9.1205   0.8683   8.0959  -6.7529   10.072   14.779   13.608   19.515   9.1140   33.629   12.782 -14.11424 15.69883 
1 1 1    8   44    4 o   36.389   13.456   18.610   14.863   0.0000   0.0000   18.610   14.863  ?   ?    36.389   13.456 0.000000 13.45591 
1 1 1    8   44    5 o   68.822   13.006   68.298   19.769   0.0000   0.0000   68.298   19.769  ?   ?    68.822   13.006 0.000000 13.00639 
1 1 1    8   44    6 o   20.722   9.2211  -1.0889   8.8192  -5.4441   13.032   2.5904   11.979   22.936   10.593   25.558   11.076 -2.621794 15.32562 
1 1 1    8   44    7 f   20.437   9.5549  -7.2228   11.120  -7.2228   11.120   0.0000   0.0000   20.437   9.5549  ?   ?  0.000000 9.554890 
1 1 1    8   44    8 o   31.484   11.734   12.675   11.345   12.675   11.345   0.0000   0.0000   31.484   11.734  ?   ?  0.000000 11.73439 
1 1 1    8   44    9 o   35.529   11.958   17.782   11.520   17.782   11.520   0.0000   0.0000   35.529   11.958  ?   ?  0.000000 11.95850 
1 1 1    8   44   10 o   36.748   12.502   19.436   12.592   19.436   12.592   0.0000   0.0000   36.748   12.502  ?   ?  0.000000 12.50176 
1 1 1    8   44   11 o   28.921   11.033   9.9654   10.162   9.9654   10.162   0.0000   0.0000   28.921   11.033  ?   ?  0.000000 11.03335 
1 1 1    8   44   12 o   47.562   11.035   31.660   11.799   31.660   11.799   0.0000   0.0000   47.562   11.035  ?   ?  0.000000 11.03526 
1 1 1    8   44   13 o   32.020   11.398   13.770   10.529   13.770   10.529   0.0000   0.0000   32.020   11.398  ?   ?  0.000000 11.39786 
1 1 1    8   44   14 o   37.787   16.159   19.835   24.856   19.835   24.856   0.0000   0.0000   37.787   16.159  ?   ?  0.000000 16.15931 
1 1 1    8   44   15 o   26.173   10.497   6.8437   9.5889   6.8437   9.5889   0.0000   0.0000   26.173   10.497  ?   ?  0.000000 10.49690 
1 1 1    8   44   16 o   44.032   10.971   27.553   11.033   27.553   11.033   0.0000   0.0000   44.032   10.971  ?   ?  0.000000 10.97101 
1 1 1    8   44   17 o   24.520   9.8746   5.8045   8.5228   5.8045   8.5228   0.0000   0.0000   24.520   9.8746  ?   ?  0.000000 9.874586 
1 1 1    8   44   18 o   20.872   9.1334   0.7607   8.3146   0.7607   8.3146   0.0000   0.0000   20.872   9.1334  ?   ?  0.000000 9.133417 
1 1 1    8   45    0 o   35.823   10.661   18.352   9.4024   15.312   14.867   20.378   12.138   33.195   13.150   36.790   12.273 -3.594887 17.98793 
1 1 1    8   45    1 o   27.117   11.851   4.3059   13.958   4.3059   13.958   0.0000   0.0000   27.117   11.851  ?   ?  0.000000 11.85072 
1 1 1    8   45    2 o   34.433   11.302   17.040   10.305   6.3545   14.207   28.902   14.969   28.269   12.155   42.614   13.592 -14.34499 18.23427 
1 1 1    8   45    3 o   17.063   8.1743  -9.9361   9.1414 -10.4151   11.865  -9.2366   14.339   19.822   9.4458   22.377   10.582 -2.554937 14.18444 
1 1 1    8   45    4 o   20.478   8.8886   0.9134   7.7398   4.7772   9.6781  -5.9425   12.892   24.678   10.292   22.257   10.367 2.420765 14.60791 
1 1 1    8   45    7 o   36.540   12.949   20.071   13.576   20.071   13.576   0.0000   0.0000   36.540   12.949  ?   ?  0.000000 12.94899 
1 1 1    8   45    8 f   33.734   12.004   16.225   11.678   16.225   11.678   0.0000   0.0000   33.734   12.004  ?   ?  0.000000 12.00399 
1 1 1    8   45    9 o   26.351   11.163   5.2858   11.666   5.2858   11.666   0.0000   0.0000   26.351   11.163  ?   ?  0.000000 11.16258 
1 1 1    8   45   10 o   33.839   11.767   16.344   11.175   16.344   11.175   0.0000   0.0000   33.839   11.767  ?   ?  0.000000 11.76686 
1 1 1    8   45   11 o   28.509   11.374   9.2743   11.197   9.2743   11.197   0.0000   0.0000   28.509   11.374  ?   ?  0.000000 11.37362 
1 1 1    8   45   12 o   18.258   8.4495  -4.4506   8.3555  -4.4506   8.3555   0.0000   0.0000   18.258   8.4495  ?   ?  0.000000 8.449490 
1 1 1    8   45   13 o   29.145   10.907   11.018   9.8219   11.018   9.8219   0.0000   0.0000   29.145   10.907  ?   ?  0.000000 10.90726 
1 1 1    8   45   14 o   35.758   11.248   18.813   10.282   18.813   10.282   0.0000   0.0000   35.758   11.248  ?   ?  0.000000 11.24752 
1 1 1    8   45   15 o   35.429   15.569   18.582   24.390   18.582   24.390   0.0000   0.0000   35.429   15.569  ?   ?  0.000000 15.56913 
1 1 1    8   45   16 o   23.502   9.7549   4.6712   8.6351   4.6712   8.6351   0.0000   0.0000   23.502   9.7549  ?   ?  0.000000 9.754869 
1 1 1    8   45   17 o   26.097   10.209   8.0927   8.8612   8.0927   8.8612   0.0000   0.0000   26.097   10.209  ?   ?  0.000000 10.20881 
1 1 1    8   46    0 o   25.303   9.9863   7.2847   8.5443   2.2451   16.059   9.2747   10.091   26.809   12.143   27.472   10.849 -0.6628094 16.28352 
1 1 1    8   46    1 o   43.444   14.144   32.426   16.155   32.426   16.155   0.0000   0.0000   43.444   14.144  ?   ?  0.000000 14.14445 
1 1 1    8   46    2 f   19.314   9.3690 -14.8710   12.942 -14.8710   12.942   0.0000   0.0000   19.314   9.3690  ?   ?  0.000000 9.368993 
1 1 1    8   46    3 o   24.755   10.184   5.7896   9.2984   3.9341   11.649   9.0475   15.436   25.163   10.913   29.565   12.691 -4.402092 16.73779 
1 1 1    8   46    4 o   37.764   10.628   20.723   9.5873   15.478   11.595   32.057   17.045   32.574   11.912   42.989   14.546 -10.41477 18.80120 
1 1 1    8   46    5 o   20.577   9.1584  -0.2749   8.7039  -3.4583   10.810   5.5917   14.675   21.096   9.7084   27.725   12.133 -6.629410 15.53922 
1 1 1    8   46    8 o   47.790   12.263   35.042   13.501   35.042   13.501   0.0000   0.0000   47.790   12.263  ?   ?  0.000000 12.26330 
1 1 1    8   46    9 o   41.489   12.949   27.667   13.654   27.667   13.654   0.0000   0.0000   41.489   12.949  ?   ?  0.000000 12.94857 
1 1 1    8   46   10 o   30.598   11.375   13.200   10.647   13.200   10.647   0.0000   0.0000   30.598   11.375  ?   ?  0.000000 11.37503 
1 1 1    8   46   11 f   45.828   12.527   33.258   13.535   33.258   13.535   0.0000   0.0000   45.828   12.527  ?   ?  0.000000 12.52739 
1 1 1    8   46   12 f   22.605   9.9795   1.5288   10.129   1.5288   10.129   0.0000   0.0000   22.605   9.9795  ?   ?  0.000000 9.979471 
1 1 1    8   46   13 o   25.782   10.414   7.4875   9.5104   7.4875   9.5104   0.0000   0.0000   25.782   10.414  ?   ?  0.000000 10.41387 
1 1 1    8   46   14 o   18.245   8.4817  -4.2975   8.5641  -4.2975   8.5641   0.0000   0.0000   18.245   8.4817  ?   ?  0.000000 8.481683 
1 1 1    8   46   15 o   28.115   10.927   10.541   10.098   10.541   10.098   0.0000   0.0000   28.115   10.927  ?   ?  0.000000 10.92667 
1 1 1    8   46   16 o   26.169   12.596  -9.9485   22.290  -9.9485   22.290   0.0000   0.0000   26.169   12.596  ?   ?  0.000000 12.59585 
1 1 1    8   47    0 o   56.067   9.8271   44.983   12.171   48.382   16.319   40.724   18.269   53.569   13.340   45.802   15.049 7.766968 20.11047 
1 1 1    8   47    1 o   21.985   9.7210   1.6153   9.6474 -10.9970   12.338   21.463   15.477   19.450   9.3643   35.057   13.554 -15.60621 16.47415 
1 1 1    8   47    2 o   40.947   14.332   31.200   16.593   0.0000   0.0000   31.200   16.593  ?   ?    40.947   14.332 0.000000 14.33179 
1 1 1    8   47    3 o   23.048   9.9929   3.3090   9.7596   3.3090   9.7596   0.0000   0.0000   23.048   9.9929  ?   ?  0.000000 9.992881 
1 1 1    8   47    4 o   25.186   9.8330   7.7761   8.2076   7.2369   10.231   8.7495   13.747   25.700   10.638   27.967   11.990 -2.267336 16.02906 
1 1 1    8   47    5 o   19.932   9.2378  -3.5599   10.042  -3.5599   10.042   0.0000   0.0000   19.932   9.2378  ?   ?  0.000000 9.237756 
1 1 1    8   47    6 o   31.997   12.734   16.084   14.001   16.084   14.001   0.0000   0.0000   31.997   12.734  ?   ?  0.000000 12.73369 
1 1 1    8   47    8 o   34.444   15.681   21.384   27.214   21.384   27.214   0.0000   0.0000   34.444   15.681  ?   ?  0.000000 15.68148 
1 1 1    8   47    9 f   26.692   10.964   8.5902   10.758   8.5902   10.758   0.0000   0.0000   26.692   10.964  ?   ?  0.000000 10.96449 
1 1 1    8   47   10 o   25.162   10.842   5.5776   11.347   5.5776   11.347   0.0000   0.0000   25.162   10.842  ?   ?  0.000000 10.84174 
1 1 1    8   47   11 o   15.043   7.3791 -13.5606   8.6926 -13.5606   8.6926   0.0000   0.0000   15.043   7.3791  ?   ?  0.000000 7.379086 
1 1 1    8   47   12 o   19.768   9.1448  -3.1902   9.7738  -3.1902   9.7738   0.0000   0.0000   19.768   9.1448  ?   ?  0.000000 9.144843 
1 1 1    8   47   13 o   14.452   7.1036 -13.5534   8.1849 -13.5534   8.1849   0.0000   0.0000   14.452   7.1036  ?   ?  0.000000 7.103551 
1 1 1    8   47   14 o   18.980   8.5786  -1.1698   7.9668  -1.1698   7.9668   0.0000   0.0000   18.980   8.5786  ?   ?  0.000000 8.578637 
1 1 1    8   48    0 o   47.688   10.127   34.533   10.729   34.758   13.702   34.177   17.249   43.983   12.812   39.997   14.543 3.986355 19.38203 
1 1 1    8   48    1 o   30.760   10.536   14.982   8.9461   29.979   11.097 -12.8560   15.120   43.125   11.145   20.533   9.9982 22.59272 14.97246 
1 1 1    8   48    2 f   33.846   10.655   18.286   9.2255   21.869   11.475   11.738   15.513   35.604   11.934   28.677   12.514 6.926971 17.29246 
1 1 1    8   48    3 o   24.892   10.832   6.0474   11.555   6.0474   11.555   0.0000   0.0000   24.892   10.832  ?   ?  0.000000 10.83188 
1 1 1    8   48    4 o   31.986   12.153   17.469   12.298   17.469   12.298   0.0000   0.0000   31.986   12.153  ?   ?  0.000000 12.15289 
1 1 1    8   48    5 o   17.885   8.3584  -4.0285   8.4942  -4.0285   8.4942   0.0000   0.0000   17.885   8.3584  ?   ?  0.000000 8.358383 
1 1 1    8   48    6 o   20.787   9.4950  -0.7217   10.084  -0.7217   10.084   0.0000   0.0000   20.787   9.4950  ?   ?  0.000000 9.495044 
1 1 1    8   48    7 o   28.261   11.521   11.645   11.766   11.645   11.766   0.0000   0.0000   28.261   11.521  ?   ?  0.000000 11.52127 
1 1 1    8   48    8 o   26.540   12.869  -6.0969   24.343  -6.0969   24.343   0.0000   0.0000   26.540   12.869  ?   ?  0.000000 12.86860 
1 1 1    8   48    9 o   38.338   16.932   40.685   29.182   40.685   29.182   0.0000   0.0000   38.338   16.932  ?   ?  0.000000 16.93151 
1 1 1    8   48   10 o   19.732   9.1768  -3.4197   10.043  -3.4197   10.043   0.0000   0.0000   19.732   9.1768  ?   ?  0.000000 9.176807 
1 1 1    8   48   11 o   30.190   11.778   14.184   11.768   14.184   11.768   0.0000   0.0000   30.190   11.778  ?   ?  0.000000 11.77789 
1 1 1    8   49    0 o   41.337   14.801   39.466   17.781   0.0000   0.0000   39.466   17.781  ?   ?    41.337   14.801 0.000000 14.80097 
1 1 1    8   49    1 o   29.961   10.808   14.952   9.5006   15.991   11.497   12.715   16.870   30.186   11.679   28.343   12.673 1.842964 17.23398 
1 1 1    8   49    2 f   16.211   7.7363  -6.3692   8.0192   5.5187   10.184 -25.7672   13.009   23.504   10.199   16.246   8.1425 7.258284 13.05076 
1 1 1    8   49    3 o   20.377   8.9218   2.3628   7.9434  -5.8226   9.8936   17.210   13.325   18.302   8.6941   30.857   12.374 -12.55528 15.12334 
1 1 1    8   49    4 o   24.031   10.038   6.8405   9.2289   1.1485   11.519   17.045   15.423   22.259   10.160   30.644   12.900 -8.384315 16.42078 
1 1 1    8   49    5 o   24.650   10.694   6.4202   11.190   6.4202   11.190   0.0000   0.0000   24.650   10.694  ?   ?  0.000000 10.69364 
1 1 1    9  -44    2 o   74.175   8.8532   69.169   14.757   72.460   21.272   66.114   20.490   72.187   13.346   68.756   13.482 3.430222 18.97017 
1 1 1    9  -44    3 o   24.723   10.415   3.0546   10.065   7.8447   16.131   0.0003   12.881   31.578   13.237   25.556   11.269 6.021984 17.38391 
1 1 1    9  -44    4 o   47.330   11.470   30.457   12.313   35.649   19.103   26.768   16.104   48.600   15.337   43.099   14.128 5.501080 20.85239 
1 1 1    9  -44    5 o   31.402   11.326   12.092   10.433   19.547   15.623   6.0920   14.016   38.030   13.839   29.350   12.323 8.679674 18.53068 
1 1 1    9  -44    6 o   17.265   8.2650 -10.9807   9.3060  -6.2749   16.409 -13.2119   11.299   25.876   11.927   18.885   9.0583 6.990507 14.97698 
1 1 1    9  -44    7 o   24.170   11.125  -5.8763   14.204  -5.8763   14.204   0.0000   0.0000   24.170   11.125  ?   ?  0.000000 11.12493 
1 1 1    9  -44    8 o   26.425   10.576   6.2566   9.7138   24.609   15.793  -4.9120   12.320   41.278   14.001   22.790   10.442 18.48775 17.46618 
1 1 1    9  -44    9 o   28.584   10.549   9.5194   9.1270  -9.1858   15.509   19.430   11.289   24.098   11.272   37.588   11.780 -13.49051 16.30450 
1 1 1    9  -44   10 o   45.161   10.249   27.267   10.366   33.782   15.174   21.566   14.195   48.218   13.297   39.015   13.274 9.202862 18.78855 
1 1 1    9  -44   11 o   17.505   8.3903 -11.3169   9.6551   0.0000   0.0000 -11.3169   9.6551  ?   ?    17.505   8.3903 0.000000 8.390306 
1 1 1    9  -44   12 o   42.654   13.045   26.419   13.941   0.0000   0.0000   26.419   13.941  ?   ?    42.654   13.045 0.000000 13.04488 
1 1 1    9  -44   13 o   64.663   12.887   59.571   18.432   59.571   18.432   0.0000   0.0000   64.663   12.887  ?   ?  0.000000 12.88678 
1 1 1    9  -44   14 o   29.401   10.398   10.849   8.7500  -3.8078   13.861   20.559   11.282   24.359   11.129   38.260   11.742 -13.90082 16.17778 
1 1 1    9  -44   15 o   31.679   11.327   13.027   10.410   0.0000   0.0000   13.027   10.410  ?   ?    31.679   11.327 0.000000 11.32688 
1 1 1    9  -44   16 o   31.968   10.751   13.621   9.3114   20.261   14.290   8.7209   12.275   37.504   13.286   29.243   11.824 8.261595 17.78531 
1 1 1    9  -44   17 o   19.858   8.8403  -1.1756   8.1145   10.198   13.499  -7.6102   10.154   30.635   12.395   19.250   9.0416 11.38514 15.34240 
1 1 1    9  -43    0 o   54.095   10.232   37.998   12.224   27.931   18.001   46.612   16.651   44.168   14.948   58.237   12.820 -14.06875 19.69292 
1 1 1    9  -43    1 o   41.660   11.898   23.558   11.927   16.631   17.326   29.797   16.443   37.046   14.336   45.669   14.203 -8.623299 20.18026 
1 1 1    9  -43    2 o   64.337   14.193   58.675   20.371   0.0000   0.0000   58.675   20.371  ?   ?    64.337   14.193 0.000000 14.19309 
1 1 1    9  -43    3 o   24.794   10.225   3.9114   9.4046  -2.9752   14.277   9.1908   12.500   25.600   11.535   30.505   12.066 -4.904676 16.69320 
1 1 1    9  -43    4 o   35.613   11.221   16.684   10.229   1.2887   15.347   28.987   13.720   28.221   12.377   45.764   12.654 -17.54253 17.70080 
1 1 1    9  -43    5 o   20.994   9.4737  -3.1446   9.6695   0.8676   16.276  -5.3334   12.021   28.691   12.659   22.543   10.323 6.148415 16.33463 
1 1 1    9  -43    6 o   27.099   10.758   6.6121   9.9709   13.570   17.352   3.1820   12.183   35.269   14.129   26.673   11.357 8.595785 18.12759 
1 1 1    9  -43    7 o   46.551   10.297   28.490   10.697   17.224   16.974   35.911   13.777   37.149   14.238   51.382   11.927 -14.23228 18.57326 
1 1 1    9  -43    8 o   28.948   12.484   3.5634   15.072   3.5634   15.072   0.0000   0.0000   28.948   12.484  ?   ?  0.000000 12.48409 
1 1 1    9  -43    9 o   38.547   13.456   20.206   14.621   20.206   14.621   0.0000   0.0000   38.547   13.456  ?   ?  0.000000 13.45593 
1 1 1    9  -43   10 f   34.073   10.582   15.256   9.1315  -1.8102   13.929   28.119   12.093   25.622   11.482   45.396   11.583 -19.77475 16.30978 
1 1 1    9  -43   11 o   27.595   10.346   8.3775   8.8452   1.3680   13.582   13.539   11.656   26.696   11.678   32.938   11.958 -6.241428 16.71460 
1 1 1    9  -43   12 o   38.896   10.277   20.191   9.2994   36.755   15.269   10.424   11.725   50.832   13.040   30.612   11.807 20.21938 17.59159 
1 1 1    9  -43   13 o   55.484   12.290   42.821   15.220   0.0000   0.0000   42.821   15.220  ?   ?    55.484   12.290 0.000000 12.28967 
1 1 1    9  -43   14 o   66.606   11.564   60.225   17.017   0.0000   0.0000   60.225   17.017  ?   ?    66.606   11.564 0.000000 11.56415 
1 1 1    9  -43   15 o   37.401   10.758   19.038   9.7173   24.408   15.104   15.245   12.693   40.920   13.692   34.138   12.466 6.782066 18.51701 
1 1 1    9  -43   16 o   25.953   10.072   6.9069   8.5704   6.1443   13.722   7.3947   10.974   28.780   12.144   27.838   11.207 0.9421711 16.52526 
1 1 1    9  -43   17 o   38.435   10.544   20.233   9.5682   19.036   14.839   21.085   12.518   36.807   13.473   38.419   12.446 -1.611927 18.34227 
1 1 1    9  -43   18 o   20.452   8.9248   0.2209   7.8911 -13.8953   13.263   7.9565   9.8179   20.442   9.8071   27.392   10.737 -6.950346 14.54161 
1 1 1    9  -43   19 o   31.208   12.715   10.613   14.318   10.613   14.318   0.0000   0.0000   31.208   12.715  ?   ?  0.000000 12.71454 
1 1 1    9  -43   20 f   24.903   11.290  -1.9431   13.926  -1.9431   13.926   0.0000   0.0000   24.903   11.290  ?   ?  0.000000 11.29029 
1 1 1    9  -43   21 o   31.518   12.863   11.248   14.687   11.248   14.687   0.0000   0.0000   31.518   12.863  ?   ?  0.000000 12.86350 
1 1 1    9  -42    0 o   33.277   13.397   10.411   15.683   10.411   15.683   0.0000   0.0000   33.277   13.397  ?   ?  0.000000 13.39694 
1 1 1    9  -42    1 o   24.260   10.147   2.7872   9.4477  -1.6209   15.662   5.3088   11.846   27.547   12.271   27.908   11.489 -0.3617687 16.81034 
1 1 1    9  -42    2 o   40.043   11.570   21.195   11.215   25.367   15.736   16.889   15.988   43.091   13.954   37.312   13.926 5.779488 19.71416 
1 1 1    9  -42    3 o   81.650   11.851   86.905   21.535   0.0000   0.0000   86.905   21.535  ?   ?    81.650   11.851 0.000000 11.85112 
1 1 1    9  -42    4 o   62.516   14.689   54.783   20.693   54.783   20.693   0.0000   0.0000   62.516   14.689  ?   ?  0.000000 14.68948 
1 1 1    9  -42    5 o   17.409   8.2965 -10.5616   9.1565  -2.1119   13.653 -17.4683   12.344   25.691   11.450   19.075   9.2286 6.616297 14.70632 
1 1 1    9  -42    6 o   31.674   10.420   12.440   8.7567 -26.8690   15.011   32.716   10.781   19.604   9.6327   50.724   9.6236 -31.12020 13.61625 
1 1 1    9  -42    7 o   17.359   8.2754 -10.5591   9.1250   4.3040   14.253 -20.8828   11.879   29.168   12.346   17.689   8.6668 11.47886 15.08443 
1 1 1    9  -42    8 o   32.053   10.698   12.743   9.2218   26.053   13.804   2.0144   12.393   43.776   12.889   26.493   11.372 17.28297 17.18858 
1 1 1    9  -42    9 o   82.858   11.025   88.458   20.422   88.458   20.422   0.0000   0.0000   82.858   11.025  ?   ?  0.000000 11.02500 
1 1 1    9  -42   10 o   68.373   12.269   62.253   18.525   62.253   18.525   0.0000   0.0000   68.373   12.269  ?   ?  0.000000 12.26941 
1 1 1    9  -42   11 o   32.535   10.748   13.337   9.3132   20.471   14.278   8.0538   12.287   39.184   13.312   29.804   11.906 9.380348 17.85996 
1 1 1    9  -42   12 o   45.501   9.9219   26.839   10.057   21.527   15.444   30.750   13.252   39.950   13.836   47.594   12.116 -7.643822 18.39161 
1 1 1    9  -42   13 o   16.673   7.9637 -10.1068   8.5378   0.0000   0.0000 -10.1068   8.5378  ?   ?    16.673   7.9637 0.000000 7.963711 
1 1 1    9  -42   14 o   16.172   7.7450 -10.1419   8.1906   0.0000   0.0000 -10.1419   8.1906  ?   ?    16.172   7.7450 0.000000 7.744965 
1 1 1    9  -42   15 o   47.241   12.573   31.071   13.855   0.0000   0.0000   31.071   13.855  ?   ?    47.241   12.573 0.000000 12.57320 
1 1 1    9  -42   16 o   44.502   10.080   26.146   10.044   6.9478   15.633   39.638   13.106   30.755   12.970   54.548   10.863 -23.79304 16.91780 
1 1 1    9  -42   17 o   29.063   12.307   5.5983   14.174   5.5983   14.174   0.0000   0.0000   29.063   12.307  ?   ?  0.000000 12.30723 
1 1 1    9  -42   18 o   20.554   9.0279  -0.4156   8.1916   4.2280   13.552  -3.0888   10.283   27.839   11.919   21.466   9.7201 6.372820 15.38015 
1 1 1    9  -42   19 o   45.346   10.485   27.826   10.682   44.476   16.608   16.076   13.951   55.315   13.268   34.876   13.010 20.43901 18.58208 
1 1 1    9  -42   20 o   18.239   8.2169  -2.2406   7.2401   2.8591   13.788  -4.1819   8.5073   27.098   11.812   18.841   8.6492 8.256804 14.63974 
1 1 1    9  -42   21 o   25.442   11.353  -0.0001   13.464  -0.0001   13.464   0.0000   0.0000   25.442   11.353  ?   ?  0.000000 11.35279 
1 1 1    9  -42   22 f   23.891   10.885  -2.9000   13.145  -2.9000   13.145   0.0000   0.0000   23.891   10.885  ?   ?  0.000000 10.88529 
1 1 1    9  -41    0 o   43.045   14.420   24.533   16.754   24.533   16.754   0.0000   0.0000   43.045   14.420  ?   ?  0.000000 14.42044 
1 1 1    9  -41    1 f   40.525   12.313   21.428   12.447   41.027   17.537   1.5323   17.670   54.962   13.909   30.718   13.381 24.24469 19.30049 
1 1 1    9  -41    2 o   21.780   9.5170  -0.7508   8.9988   6.7885   13.611  -6.6048   11.994   30.387   12.390   22.379   10.272 8.007542 16.09464 
1 1 1    9  -41    3 o   50.425   11.346   32.999   12.798   46.449   18.870   21.545   17.414   58.354   14.235   41.171   14.658 17.18297 20.43251 
1 1 1    9  -41    4 o   35.340   12.976   14.437   13.782   0.0000   0.0000   14.437   13.782  ?   ?    35.340   12.976 0.000000 12.97648 
1 1 1    9  -41    5 o   39.989   12.853   20.794   13.366   0.0000   0.0000   20.794   13.366  ?   ?    39.989   12.853 0.000000 12.85281 
1 1 1    9  -41    6 o   51.005   10.972   33.596   12.448   62.491   20.329   16.265   15.744   68.394   13.445   37.234   13.834 31.16068 19.29138 
1 1 1    9  -41    7 o   28.551   10.470   8.7797   8.9683  -7.9911   14.724   18.672   11.308   24.542   11.307   38.023   11.771 -13.48136 16.32176 
1 1 1    9  -41    8 o   50.365   10.093   32.321   11.246   48.808   17.370   20.422   14.757   60.488   12.919   39.754   13.534 20.73410 18.71002 
1 1 1    9  -41    9 o   43.027   13.468   24.834   14.760   24.834   14.760   0.0000   0.0000   43.027   13.468  ?   ?  0.000000 13.46781 
1 1 1    9  -41   10 o   49.557   9.7943   31.223   10.732   40.594   15.875   23.335   14.565   54.974   12.832   41.819   13.415 13.15493 18.56355 
1 1 1    9  -41   11 o   25.683   11.317  -0.8710   12.969  -0.8710   12.969   0.0000   0.0000   25.683   11.317  ?   ?  0.000000 11.31703 
1 1 1    9  -41   12 o   73.297   10.809   68.764   17.617   0.0000   0.0000   68.764   17.617  ?   ?    73.297   10.809 0.000000 10.80855 
1 1 1    9  -41   13 o   57.916   8.2471   41.410   10.641   41.154   16.834   41.581   13.732   54.711   13.505   56.565   10.986 -1.853947 17.40870 
1 1 1    9  -41   14 o   18.870   8.7235  -5.8945   8.8708   0.0000   0.0000  -5.8945   8.8708  ?   ?    18.870   8.7235 0.000000 8.723466 
1 1 1    9  -41   15 o   41.491   10.255   22.439   9.6979   21.570   15.281   23.026   12.549   40.153   13.769   41.348   12.319 -1.195045 18.47555 
1 1 1    9  -41   16 o   22.128   9.8044  -1.4787   9.8626   0.0000   0.0000  -1.4787   9.8626  ?   ?    22.128   9.8044 0.000000 9.804354 
1 1 1    9  -41   17 o   61.489   7.9915   46.736   10.999   48.348   15.606   45.144   15.503   60.202   11.730   57.883   12.075 2.319324 16.83418 
1 1 1    9  -41   18 o   24.051   9.7088   4.3597   8.2608  -0.4596   13.893   6.9954   10.274   26.289   11.643   27.583   10.930 -1.294559 15.96958 
1 1 1    9  -41   19 o   19.694   8.6677  -0.8438   7.5861  -7.8904   13.348   2.5181   9.2199   22.792   10.593   23.606   9.9576 -0.8140411 14.53852 
1 1 1    9  -41   20 o   44.399   9.6741   25.835   9.5675   20.573   13.977   30.474   13.124   38.536   13.170   46.796   12.134 -8.260452 17.90728 
1 1 1    9  -41   21 o   79.431   11.937   86.196   21.065   86.196   21.065   0.0000   0.0000   79.431   11.937  ?   ?  0.000000 11.93746 
1 1 1    9  -41   22 o   51.978   14.189   40.807   17.377   40.807   17.377   0.0000   0.0000   51.978   14.189  ?   ?  0.000000 14.18885 
1 1 1    9  -41   23 o   42.633   14.105   27.725   16.038   27.725   16.038   0.0000   0.0000   42.633   14.105  ?   ?  0.000000 14.10464 
1 1 1    9  -40    0 o   31.410   13.160   5.3145   15.934   5.3145   15.934   0.0000   0.0000   31.410   13.160  ?   ?  0.000000 13.16036 
1 1 1    9  -40    1 o   30.889   13.066   4.2284   15.946   4.2284   15.946   0.0000   0.0000   30.889   13.066  ?   ?  0.000000 13.06601 
1 1 1    9  -40    2 o   39.135   12.177   19.561   12.084   12.456   15.431   30.825   19.431   35.052   13.539   47.799   15.508 -12.74729 20.58660 
1 1 1    9  -40    3 o   39.847   10.381   20.223   9.5760   21.265   17.565   19.783   11.423   41.360   14.722   39.298   11.764 2.061909 18.84459 
1 1 1    9  -40    4 o   33.263   11.242   13.275   10.182   18.715   15.466   9.1138   13.527   39.128   13.825   31.909   12.574 7.218557 18.68785 
1 1 1    9  -40    5 o   34.969   12.422   14.317   12.500   0.0000   0.0000   14.317   12.500  ?   ?    34.969   12.422 0.000000 12.42193 
1 1 1    9  -40    6 o   46.142   12.806   28.049   14.024   0.0000   0.0000   28.049   14.024  ?   ?    46.142   12.806 0.000000 12.80626 
1 1 1    9  -40    7 o   16.509   7.7638  -7.3888   7.5279  -7.3888   7.5279   0.0000   0.0000   16.509   7.7638  ?   ?  0.000000 7.763811 
1 1 1    9  -40    8 o   27.119   10.485   6.6307   9.2624   6.6307   9.2624   0.0000   0.0000   27.119   10.485  ?   ?  0.000000 10.48515 
1 1 1    9  -40    9 o   35.942   11.006   16.328   9.9198   25.933   16.000   10.330   12.643   44.225   14.046   32.080   12.290 12.14523 18.66368 
1 1 1    9  -40   10 o  103.502   10.188  132.996   23.860   0.0000   0.0000  132.996   23.860  ?   ?   103.502   10.188 0.000000 10.18784 
1 1 1    9  -40   11 o   31.564   10.219   12.187   8.4398  -5.5345   13.508   23.536   10.810   24.365   11.075   42.653   10.988 -18.28790 15.60095 
1 1 1    9  -40   12 f   32.540   12.704   10.305   13.698   10.305   13.698   0.0000   0.0000   32.540   12.704  ?   ?  0.000000 12.70354 
1 1 1    9  -40   13 o   62.239   12.942   51.530   17.863   51.530   17.863   0.0000   0.0000   62.239   12.942  ?   ?  0.000000 12.94184 
1 1 1    9  -40   14 o   55.917   9.0194   38.958   11.168   52.394   17.135   29.034   14.726   63.090   12.290   46.343   13.216 16.74730 18.04729 
1 1 1    9  -40   15 o   33.600   10.419   14.292   8.8563   31.251   15.273   5.7002   10.870   47.860   13.395   27.506   11.125 20.35358 17.41245 
1 1 1    9  -40   16 o   63.969   8.4451   50.496   12.082   82.528   18.315   25.815   16.076   80.880   10.097   43.480   14.106 37.40039 17.34772 
1 1 1    9  -40   17 o   26.914   10.470   6.7406   9.2776   0.0000   0.0000   6.7406   9.2776  ?   ?    26.914   10.470 0.000000 10.46951 
1 1 1    9  -40   18 o   81.772   9.8273   84.422   18.053   0.0000   0.0000   84.422   18.053  ?   ?    81.772   9.8273 0.000000 9.827312 
1 1 1    9  -40   19 o   51.308   9.5342   33.622   10.802   40.874   16.672   28.376   14.180   54.182   13.478   45.353   12.980 8.828979 18.71218 
1 1 1    9  -40   20 o   44.175   10.367   25.619   10.317   31.118   15.959   21.670   13.524   46.866   13.875   39.923   12.937 6.942799 18.97019 
1 1 1    9  -40   21 o   41.001   10.907   22.466   10.430   21.209   13.446   24.365   16.527   39.398   12.909   41.666   14.319 -2.267956 19.27840 
1 1 1    9  -40   22 o   59.856   9.7803   46.271   12.957   26.092   17.744   69.322   18.965   42.501   14.825   71.666   11.965 -29.16460 19.05078 
1 1 1    9  -40   23 o   51.714   14.154   39.439   17.266   39.439   17.266   0.0000   0.0000   51.714   14.154  ?   ?  0.000000 14.15428 
1 1 1    9  -40   24 o   44.153   13.096   28.388   14.207   28.388   14.207   0.0000   0.0000   44.153   13.096  ?   ?  0.000000 13.09618 
1 1 1    9  -40   25 o   40.326   14.072   24.319   15.989   24.319   15.989   0.0000   0.0000   40.326   14.072  ?   ?  0.000000 14.07189 
1 1 1    9  -39    0 o   57.509   9.5364   40.824   12.132   42.106   16.920   39.469   17.405   56.751   13.248   54.648   13.872 2.103016 19.18146 
1 1 1    9  -39    1 o   66.592   12.181   56.506   17.909   56.506   17.909   0.0000   0.0000   66.592   12.181  ?   ?  0.000000 12.18050 
1 1 1    9  -39    2 o   39.083   12.801   18.946   13.223   18.946   13.223   0.0000   0.0000   39.083   12.801  ?   ?  0.000000 12.80133 
1 1 1    9  -39    3 o   21.488   7.6790   4.7608   4.7838 -19.9367   10.871   10.692   5.3273   16.976   8.3119   29.504   7.7703 -12.52790 11.37827 
1 1 1    9  -39    4 o   41.704   8.8590   21.537   8.2079   30.247   12.199   14.331   11.095   48.800   11.149   34.721   11.736 14.07866 16.18720 
1 1 1    9  -39    5 o   53.067   12.466   36.352   14.906   0.0000   0.0000   36.352   14.906  ?   ?    53.067   12.466 0.000000 12.46590 
1 1 1    9  -39    6 o   73.632   7.3265   64.621   12.203   64.576   16.662   64.673   17.923   72.282   10.350   71.886   11.244 0.3956223 15.28239 
1 1 1    9  -39    8 o   51.769   8.7320   32.840   9.9946   24.252   12.797   46.271   16.004   43.429   12.299   60.186   12.020 -16.75731 17.19718 
1 1 1    9  -39    9 f   24.133   10.486  -0.4538   10.793   0.0000   0.0000  -0.4538   10.793  ?   ?    24.133   10.486 0.000000 10.48553 
1 1 1    9  -39   10 o  132.414   7.0237  207.512   21.244  221.658   30.416  194.038   29.685  134.802   9.9119  125.709   10.394 9.092682 14.36229 
1 1 1    9  -39   11 o   43.579   9.9946   23.940   9.7719   12.059   15.719   31.424   12.475   35.134   13.639   49.586   11.236 -14.45214 17.67072 
1 1 1    9  -39   12 o   64.731   8.2381   50.799   11.948   59.588   18.341   44.319   15.748   68.173   12.183   58.622   12.119 9.551159 17.18420 
1 1 1    9  -39   13 o   58.354   8.3056   41.499   10.797   14.819   16.723   60.572   14.139   37.132   14.157   70.374   8.9678 -33.24144 16.75816 
1 1 1    9  -39   14 o   65.803   12.659   56.381   18.402   56.381   18.402   0.0000   0.0000   65.803   12.659  ?   ?  0.000000 12.65872 
1 1 1    9  -39   15 o   89.416   6.9605   95.311   14.155   99.523   20.158   91.214   19.882   89.624   9.9805   85.528   10.351 4.095726 14.37880 
1 1 1    9  -39   16 o   33.772   9.9304   14.364   8.1981   7.3870   14.523   17.628   9.9319   31.362   12.795   37.120   10.934 -5.757797 16.83024 
1 1 1    9  -39   17 o   85.582   7.0254   87.704   13.662   83.256   19.404   92.077   19.239   81.172   10.687   85.923   9.9512 -4.751320 14.60256 
1 1 1    9  -39   18 o   40.130   12.395   21.205   12.548   0.0000   0.0000   21.205   12.548  ?   ?    40.130   12.395 0.000000 12.39510 
1 1 1    9  -39   19 o   76.125   11.202   74.635   18.964   0.0000   0.0000   74.635   18.964  ?   ?    76.125   11.202 0.000000 11.20161 
1 1 1    9  -39   20 o   17.598   8.3858 -10.6661   9.3484  -4.9402   12.788 -17.2389   13.701   23.649   10.760   20.529   9.8797 3.119570 14.60770 
1 1 1    9  -39   21 o   43.099   11.513   24.832   11.590   29.427   16.057   19.833   16.747   45.794   13.999   39.118   14.314 6.675400 20.02169 
1 1 1    9  -39   22 o   51.303   14.057   37.417   17.020   37.417   17.020   0.0000   0.0000   51.303   14.057  ?   ?  0.000000 14.05738 
1 1 1    9  -39   23 o   38.954   11.685   20.416   11.262   5.5186   15.499   37.080   16.392   30.264   12.845   51.122   13.707 -20.85751 18.78510 
1 1 1    9  -39   24 o   34.412   10.365   15.547   8.8479   10.692   12.784   20.010   12.259   31.474   12.276   38.351   12.307 -6.876659 17.38325 
1 1 1    9  -39   25 o   61.445   13.553   53.894   18.578   53.894   18.578   0.0000   0.0000   61.445   13.553  ?   ?  0.000000 13.55345 
1 1 1    9  -39   26 o   59.533   10.945   47.717   14.387   47.717   14.387   0.0000   0.0000   59.533   10.945  ?   ?  0.000000 10.94540 
1 1 1    9  -38    0 o   43.634   9.3561   23.558   9.0779   26.554   13.461   21.058   12.294   45.614   12.503   40.940   12.192 4.674240 17.46370 
1 1 1    9  -38    1 o   19.990   8.1499   1.9974   5.8879  -3.9998   12.675   3.6475   6.6488   24.564   10.984   22.394   8.8181 2.170130 14.08609 
1 1 1    9  -38    2 o   52.820   8.3017   33.739   9.7211   39.405   15.098   29.727   12.705   55.762   12.155   48.497   11.587 7.264969 16.79266 
1 1 1    9  -38    3 o   67.234   9.8823   55.171   14.777   55.171   14.777   0.0000   0.0000   67.234   9.8823  ?   ?  0.000000 9.882254 
1 1 1    9  -38    4 f   64.616   7.0547   49.510   10.280   52.801   14.217   45.903   14.883   65.821   9.7135   60.751   11.095 5.069958 14.74650 
1 1 1    9  -38    5 o   45.671   8.4823   25.429   8.5540   29.370   11.674   20.859   12.571   48.450   10.787   40.871   12.365 7.578896 16.40890 
1 1 1    9  -38    6 o   93.456   6.7477  102.752   14.359   93.321   19.392  114.199   21.364   87.797   9.8020   97.260   9.7117 -9.462883 13.79842 
1 1 1    9  -38    7 o   80.756   6.9398   76.981   12.723   72.883   17.190   81.945   18.921   77.416   9.9131   81.973   10.295 -4.556923 14.29192 
1 1 1    9  -38    8 o   70.608   11.233   61.804   17.573   0.0000   0.0000   61.804   17.573  ?   ?    70.608   11.233 0.000000 11.23273 
1 1 1    9  -38    9 o  151.967   10.130  279.017   35.088   0.0000   0.0000  279.017   35.088  ?   ?   151.967   10.130 0.000000 10.12969 
1 1 1    9  -38   10 o   69.751   7.2424   57.786   11.412   64.290   15.723   50.543   16.591   72.668   9.6785   63.380   11.855 9.288162 15.30389 
1 1 1    9  -38   11 o  108.934   7.0659  140.026   17.550  159.061   25.705  123.404   24.020  114.613   9.8794  100.461   10.589 14.15247 14.48201 
1 1 1    9  -38   12 o   35.442   10.497   15.541   9.1331   0.8194   15.450   23.449   11.323   29.277   12.633   43.018   11.328 -13.74064 16.96810 
1 1 1    9  -38   13 o   42.859   10.528   23.148   10.268   38.877   16.568   13.339   13.084   54.660   13.341   34.854   12.667 19.80532 18.39699 
1 1 1    9  -38   14 o   74.433   9.8378   67.914   16.376   0.0000   0.0000   67.914   16.376  ?   ?    74.433   9.8378 0.000000 9.837834 
1 1 1    9  -38   15 o   54.657   14.103   39.606   17.788   39.606   17.788   0.0000   0.0000   54.657   14.103  ?   ?  0.000000 14.10280 
1 1 1    9  -38   16 o   54.761   14.103   39.969   17.811   39.969   17.811   0.0000   0.0000   54.761   14.103  ?   ?  0.000000 14.10275 
1 1 1    9  -38   17 o   65.627   8.1598   52.190   12.012   65.216   18.480   42.660   15.806   71.633   11.654   57.296   12.395 14.33721 17.01274 
1 1 1    9  -38   18 o   21.621   9.2362   0.6282   8.1047   5.6275   14.115  -1.8305   9.8991   30.232   12.503   22.292   9.8525 7.939520 15.91856 
1 1 1    9  -38   19 o   59.413   8.7940   43.496   11.616   38.429   15.601   49.800   17.402   53.816   12.828   61.490   12.763 -7.674828 18.09575 
1 1 1    9  -38   20 o   60.663   13.801   49.836   18.758   0.0000   0.0000   49.836   18.758  ?   ?    60.663   13.801 0.000000 13.80071 
1 1 1    9  -38   21 o   86.922   7.9094   91.716   15.588   82.191   21.569  102.132   22.554   79.297   12.260   89.334   11.263 -10.03681 16.64824 
1 1 1    9  -38   22 o   40.254   10.559   21.126   9.8626   23.747   13.461   18.087   14.491   42.006   12.813   37.738   13.378 4.268402 18.52410 
1 1 1    9  -38   23 o   50.761   9.5138   32.827   10.664   23.495   16.523   39.490   13.962   41.580   14.316   54.627   11.512 -13.04678 18.37049 
1 1 1    9  -38   24 o   17.969   8.3489  -6.0549   8.2810   8.6559   13.906 -14.1382   10.308   31.076   12.578   17.603   8.4962 13.47264 15.17865 
1 1 1    9  -38   25 o   70.700   7.2622   60.953   11.603   50.985   17.013   69.622   15.866   61.132   12.560   74.056   9.5690 -12.92461 15.78987 
1 1 1    9  -38   26 o   23.015   10.228  -1.3935   10.814  -1.3935   10.814   0.0000   0.0000   23.015   10.228  ?   ?  0.000000 10.22798 
1 1 1    9  -38   27 o   24.742   10.193   4.2158   9.3321   4.2158   9.3321   0.0000   0.0000   24.742   10.193  ?   ?  0.000000 10.19288 
1 1 1    9  -37    0 o   39.527   9.8311   19.323   8.8713   29.938   14.685   13.223   11.132   48.589   12.950   34.167   11.751 14.42205 17.48668 
1 1 1    9  -37    1 o   92.121   7.1925   99.867   15.069  113.982   21.803   86.958   20.850   97.368   9.9058   84.444   11.034 12.92400 14.82839 
1 1 1    9  -37    2 o   17.531   7.4856   0.0258   5.3191   5.3511   7.9249  -4.3398   7.1754   25.300   9.7205   17.610   8.0307 7.689863 12.60874 
1 1 1    9  -37    3 o   88.555   6.5871   91.894   13.277  105.839   18.430   76.849   19.142   94.370   8.6138   79.466   10.786 14.90401 13.80350 
1 1 1    9  -37    4 o  115.869   9.1437  159.773   24.091  159.773   24.091   0.0000   0.0000  115.869   9.1437  ?   ?  0.000000 9.143667 
1 1 1    9  -37    5 o   50.032   11.142   31.147   12.451   31.147   12.451   0.0000   0.0000   50.032   11.142  ?   ?  0.000000 11.14199 
1 1 1    9  -37    6 o   20.191   8.3566   1.4789   6.3118  -0.7496   8.7949   3.8455   9.0636   21.899   9.4904   25.259   10.179 -3.359932 13.91695 
1 1 1    9  -37    8 o   84.361   6.8527   83.615   13.139   80.111   17.922   87.687   19.319   81.545   9.7819   85.235   10.082 -3.690292 14.04737 
1 1 1    9  -37    9 f  103.413   9.9622  128.531   23.325   0.0000   0.0000  128.531   23.325  ?   ?   103.413   9.9622 0.000000 9.962161 
1 1 1    9  -37   10 o   70.443   10.843   60.801   16.950   0.0000   0.0000   60.801   16.950  ?   ?    70.443   10.843 0.000000 10.84332 
1 1 1    9  -37   11 f   12.861   6.2542 -10.1044   5.8601 -13.0541   8.0770  -6.8259   8.5154   15.325   7.4265   18.335   8.5009 -3.010205 11.28799 
1 1 1    9  -37   12 o   21.259   8.7849   1.7898   6.9603   5.5944   9.5241  -2.5714   10.197   26.935   10.570   22.548   9.9808 4.386868 14.53740 
1 1 1    9  -37   13 o   90.673   7.2756   97.058   14.996   88.402   22.606  103.861   20.041   84.440   12.017   92.872   9.5493 -8.431564 15.34911 
1 1 1    9  -37   14 o   23.774   9.8432   2.3480   8.7615   8.1538   15.400  -0.4308   10.654   33.136   13.298   24.163   10.459 8.972649 16.91800 
1 1 1    9  -37   15 o   48.587   9.4554   29.102   10.153   41.173   17.503   22.981   12.464   56.363   13.685   42.620   12.160 13.74315 18.30709 
1 1 1    9  -37   16 o   88.222   11.434   96.455   22.582   96.455   22.582   0.0000   0.0000   88.222   11.434  ?   ?  0.000000 11.43418 
1 1 1    9  -37   17 o   53.705   12.998   37.359   15.828   37.359   15.828   0.0000   0.0000   53.705   12.998  ?   ?  0.000000 12.99796 
1 1 1    9  -37   18 o   35.239   10.748   15.374   9.4726   6.7805   16.039   19.977   11.739   32.534   13.379   39.750   11.932 -7.216656 17.92620 
1 1 1    9  -37   19 o   61.548   9.6527   46.767   13.172   54.757   18.504   38.559   18.754   65.059   12.863   53.585   14.786 11.47353 19.59771 
1 1 1    9  -37   20 o   63.084   8.3562   48.383   11.787   63.472   16.378   32.166   16.979   71.417   10.301   49.038   14.255 22.37840 17.58753 
1 1 1    9  -37   21 o   43.825   12.564   25.195   13.275   0.0000   0.0000   25.195   13.275  ?   ?    43.825   12.564 0.000000 12.56429 
1 1 1    9  -37   22 o   64.706   11.410   53.767   16.306   0.0000   0.0000   53.767   16.306  ?   ?    64.706   11.410 0.000000 11.40977 
1 1 1    9  -37   23 f   81.457   7.5586   80.124   13.954   73.649   20.828   85.396   18.795   74.887   12.578   82.503   10.151 -7.615410 16.16304 
1 1 1    9  -37   24 f   25.334   9.3828   6.6402   7.2319  -0.0001   11.543   10.930   9.2785   24.738   10.795   30.473   10.713 -5.734844 15.20857 
1 1 1    9  -37   25 o   15.109   7.2031  -8.2612   6.9142 -14.9009   10.101  -2.4077   9.4842   17.169   8.3166   21.264   9.5056 -4.094528 12.63024 
1 1 1    9  -37   26 o   58.506   8.2517   42.526   10.760   31.881   15.202   53.215   15.233   47.753   13.363   63.956   10.772 -16.20305 17.16434 
1 1 1    9  -37   27 o   55.982   12.282   42.719   15.329   42.719   15.329   0.0000   0.0000   55.982   12.282  ?   ?  0.000000 12.28241 
1 1 1    9  -37   28 o   39.586   11.854   21.378   11.597   21.378   11.597   0.0000   0.0000   39.586   11.854  ?   ?  0.000000 11.85383 
1 1 1    9  -37   29 o   18.225   8.4252  -5.1576   8.2751  -5.1576   8.2751   0.0000   0.0000   18.225   8.4252  ?   ?  0.000000 8.425243 
1 1 1    9  -36    0 o   82.247   7.0295   79.387   13.127   81.636   18.825   77.257   18.314   82.392   10.183   80.114   10.203 2.277222 14.41529 
1 1 1    9  -36    1 o   88.578   6.5759   91.706   13.258   87.881   18.180   96.051   19.376   85.845   9.3911   89.724   9.5676 -3.878639 13.40641 
1 1 1    9  -36    2 o   82.159   6.7977   79.046   12.689   72.837   17.616   85.740   18.292   77.845   10.110   84.739   9.5842 -6.893677 13.93087 
1 1 1    9  -36    3 o  103.112   9.3754  126.239   21.919  126.239   21.919   0.0000   0.0000  103.112   9.3754  ?   ?  0.000000 9.375373 
1 1 1    9  -36    4 o   54.745   7.5876   35.604   9.2668   33.641   12.868   37.718   13.356   52.256   11.086   55.457   10.894 -3.201164 15.54291 
1 1 1    9  -36    5 o   13.279   6.5037 -12.9062   6.6731 -12.9062   6.6731   0.0000   0.0000   13.279   6.5037  ?   ?  0.000000 6.503714 
1 1 1    9  -36    7 o   51.378   7.9855   31.551   9.1001   25.702   12.550   38.036   13.215   45.508   11.898   55.741   10.731 -10.23289 16.02225 
1 1 1    9  -36    8 o   56.721   7.7869   38.252   9.8584   43.463   13.760   32.755   14.131   59.764   10.422   51.275   12.200 8.488789 16.04539 
1 1 1    9  -36    9 o   36.305   9.8563   16.105   8.4122   14.280   11.207   18.461   12.731   35.283   11.794   39.311   12.535 -4.027893 17.21078 
1 1 1    9  -36   10 o  101.090   9.6781  121.784   22.155   0.0000   0.0000  121.784   22.155  ?   ?   101.090   9.6781 0.000000 9.678130 
1 1 1    9  -36   11 o   74.611   10.480   67.330   17.431   0.0000   0.0000   67.330   17.431  ?   ?    74.611   10.480 0.000000 10.47970 
1 1 1    9  -36   12 o   83.178   6.8851   81.152   13.011   89.975   18.152   71.829   18.659   86.845   9.2604   76.904   10.888 9.940758 14.29332 
1 1 1    9  -36   13 o   20.854   8.7469   1.0317   7.0506   1.5745   9.6676   0.4148   10.305   24.391   10.237   24.394   10.418 -0.2872467E-02 14.60583 
1 1 1    9  -36   14 o  126.818   6.8871  188.231   19.947  179.029   29.239  196.242   27.282  121.987   10.559  128.406   9.3318 -6.418793 14.09203 
1 1 1    9  -36   15 o   57.101   9.1342   39.488   11.554   47.438   18.614   34.505   14.737   61.022   13.648   52.275   12.472 8.747627 18.48848 
1 1 1    9  -36   16 o   80.410   7.5340   76.517   13.726   58.899   21.261   89.108   17.974   67.815   14.135   86.176   9.2424 -18.36098 16.88853 
1 1 1    9  -36   17 o   38.539   11.426   18.391   10.817   25.034   16.814   13.701   14.129   44.742   14.419   35.888   13.145 8.853100 19.51170 
1 1 1    9  -36   18 o   40.068   14.449   18.241   16.979   18.241   16.979   0.0000   0.0000   40.068   14.449  ?   ?  0.000000 14.44873 
1 1 1    9  -36   19 o   21.732   9.8520  -5.0894   10.601  -1.6751   15.247  -8.2844   14.749   28.028   12.314   24.933   11.424 3.096003 16.79710 
1 1 1    9  -36   20 f   32.965   10.912   12.895   9.5990   12.266   16.349   13.226   11.858   35.854   13.912   34.193   12.103 1.661057 18.43990 
1 1 1    9  -36   21 o   77.435   7.4368   71.518   13.039   71.757   20.789   71.362   16.742   75.035   12.527   76.290   9.7989 -1.255089 15.90421 
1 1 1    9  -36   22 o   68.614   11.026   59.144   16.756   0.0000   0.0000   59.144   16.756  ?   ?    68.614   11.026 0.000000 11.02601 
1 1 1    9  -36   23 o   80.299   9.7583   79.566   17.595   0.0000   0.0000   79.566   17.595  ?   ?    80.299   9.7583 0.000000 9.758319 
1 1 1    9  -36   24 o   79.269   7.2009   75.309   12.943   76.925   18.254   73.676   18.355   78.332   10.424   76.421   10.776 1.911163 14.99238 
1 1 1    9  -36   25 f   99.171   6.7314  117.273   15.213  110.031   20.900  125.433   22.186   94.022   9.8421  100.507   9.7516 -6.484688 13.85498 
1 1 1    9  -36   26 o   58.424   12.092   45.225   15.662   45.225   15.662   0.0000   0.0000   58.424   12.092  ?   ?  0.000000 12.09221 
1 1 1    9  -36   27 o   38.584   10.269   19.412   9.2419   30.273   13.101   8.6536   13.039   47.405   12.036   30.692   12.264 16.71378 17.18312 
1 1 1    9  -36   28 o   36.977   10.286   17.923   9.0354   17.780   12.986   18.057   12.580   36.851   12.691   37.018   12.496 -0.1660614 17.81071 
1 1 1    9  -36   30 o   52.044   12.529   37.718   14.768   37.718   14.768   0.0000   0.0000   52.044   12.529  ?   ?  0.000000 12.52918 
1 1 1    9  -35    0 o   73.146   10.217   64.194   16.666   0.0000   0.0000   64.194   16.666  ?   ?    73.146   10.217 0.000000 10.21742 
1 1 1    9  -35    1 o   71.927   7.0076   60.629   11.408   66.143   16.083   55.045   16.185   74.462   9.6485   67.474   10.830 6.988083 14.50443 
1 1 1    9  -35    2 o  158.683   9.5766  296.624   34.675  296.624   34.675   0.0000   0.0000  158.683   9.5766  ?   ?  0.000000 9.576592 
1 1 1    9  -35    3 o  102.477   6.5999  122.222   15.422  122.421   21.623  122.015   22.003  101.788   9.3716  101.556   9.5637 0.2325668 13.38996 
1 1 1    9  -35    4 o   66.906   7.2150   52.572   10.892   39.405   14.832   67.978   16.045   56.655   11.804   75.599   9.4650 -18.94387 15.12993 
1 1 1    9  -35    5 o   35.639   11.937   14.358   11.480   0.0000   0.0000   14.358   11.480  ?   ?    35.639   11.937 0.000000 11.93680 
1 1 1    9  -35    6 o   94.297   9.3060  105.100   19.855  105.100   19.855   0.0000   0.0000   94.297   9.3060  ?   ?  0.000000 9.305972 
1 1 1    9  -35    7 o   88.226   9.3974   92.180   18.714   92.180   18.714   0.0000   0.0000   88.226   9.3974  ?   ?  0.000000 9.397429 
1 1 1    9  -35    8 o   93.733   6.7817  102.410   14.474   95.839   19.741  110.047   21.284   89.863   9.7380   96.350   9.7712 -6.486496 13.79509 
1 1 1    9  -35    9 o  143.878   6.7430  240.610   22.179  242.156   30.592  238.896   32.201  143.430   9.3551  142.219   9.9392 1.211441 13.64933 
1 1 1    9  -35   10 o   74.851   10.539   67.296   17.584   0.0000   0.0000   67.296   17.584  ?   ?    74.851   10.539 0.000000 10.53921 
1 1 1    9  -35   11 o   56.626   8.0498   38.114   10.156   40.713   13.973   35.204   14.786   57.777   10.950   53.306   12.343 4.471413 16.50021 
1 1 1    9  -35   12 o   56.823   11.947   39.834   15.068   0.0000   0.0000   39.834   15.068  ?   ?    56.823   11.947 0.000000 11.94681 
1 1 1    9  -35   13 o   35.473   12.446   13.668   12.519   0.0000   0.0000   13.668   12.519  ?   ?    35.473   12.446 0.000000 12.44621 
1 1 1    9  -35   14 o  166.917   6.8476  324.562   26.147  314.544   36.607  334.995   37.359  162.929   9.8468  168.224   9.7288 -5.294800 13.84228 
1 1 1    9  -35   15 o   61.270   8.8560   44.969   12.079   46.968   19.392   43.701   15.439   60.929   14.154   59.490   11.738 1.439537 18.38835 
1 1 1    9  -35   16 o   20.913   9.3854  -3.8935   9.3447   22.606   16.853 -15.6582   11.229   43.496   14.461   18.754   9.0044 24.74251 17.03502 
1 1 1    9  -35   17 o   16.986   8.1147 -11.5864   8.8729 -10.4247   12.239 -12.8736   12.882   21.671   10.096   21.565   10.146 0.1063862 14.31374 
1 1 1    9  -35   18 o   49.766   11.457   30.927   12.800   10.943   18.232   50.348   17.974   36.759   14.562   63.300   12.826 -26.54108 19.40552 
1 1 1    9  -35   19 o   95.268   10.352  109.788   22.245  109.788   22.245   0.0000   0.0000   95.268   10.352  ?   ?  0.000000 10.35159 
1 1 1    9  -35   20 o   63.148   13.976   51.340   19.696   51.340   19.696   0.0000   0.0000   63.148   13.976  ?   ?  0.000000 13.97595 
1 1 1    9  -35   21 o  116.608   6.9574  160.047   18.514  197.902   27.908  130.292   24.742  128.272   9.5594  103.386   10.589 24.88616 14.26563 
1 1 1    9  -35   22 o  123.220   6.6923  178.605   18.833  194.044   26.645  163.192   26.623  127.024   9.2128  115.875   10.124 11.14913 13.68819 
1 1 1    9  -35   23 o   72.978   10.825   66.202   17.562   66.202   17.562   0.0000   0.0000   72.978   10.825  ?   ?  0.000000 10.82529 
1 1 1    9  -35   24 o   36.646   12.433   16.269   12.453   0.0000   0.0000   16.269   12.453  ?   ?    36.646   12.433 0.000000 12.43305 
1 1 1    9  -35   25 o   98.988   9.9518  120.703   22.277  120.703   22.277   0.0000   0.0000   98.988   9.9518  ?   ?  0.000000 9.951805 
1 1 1    9  -35   26 o   57.545   7.8430   40.295   10.077   42.683   13.684   37.466   14.896   57.907   10.703   53.309   12.421 4.597336 16.39554 
1 1 1    9  -35   27 o   83.927   6.8825   84.309   13.126   86.194   18.011   82.175   19.168   83.245   9.6145   80.577   10.636 2.667923 14.33764 
1 1 1    9  -35   28 o   61.427   11.732   49.593   15.919   0.0000   0.0000   49.593   15.919  ?   ?    61.427   11.732 0.000000 11.73207 
1 1 1    9  -35   29 o   67.895   7.3466   56.114   11.253   49.350   16.492   62.005   15.392   60.611   12.291   69.846   9.8890 -9.235481 15.77510 
1 1 1    9  -35   30 o   83.720   10.441   90.287   19.605   90.287   19.605   0.0000   0.0000   83.720   10.441  ?   ?  0.000000 10.44128 
1 1 1    9  -35   31 o   78.953   9.9760   80.053   17.654   80.053   17.654   0.0000   0.0000   78.953   9.9760  ?   ?  0.000000 9.976006 
1 1 1    9  -34    0 o  116.509   9.7868  159.925   25.898   0.0000   0.0000  159.925   25.898  ?   ?   116.509   9.7868 0.000000 9.786794 
1 1 1    9  -34    2 o   69.921   6.7976   57.089   10.758   51.557   14.986   62.973   15.455   65.615   10.302   72.873   9.4754 -7.258148 13.99667 
1 1 1    9  -34    3 o  166.865   10.027  326.743   38.178   0.0000   0.0000  326.743   38.178  ?   ?   166.865   10.027 0.000000 10.02677 
1 1 1    9  -34    4 o  113.421   6.6783  149.265   17.287  164.652   24.022  132.736   24.898  118.603   8.9001  106.007   10.378 12.59605 13.67182 
1 1 1    9  -34    5 o  109.359   6.5481  138.724   16.341  133.304   22.491  144.784   23.782  106.552   9.3006  111.040   9.4319 -4.488106 13.24625 
1 1 1    9  -34    6 o  160.042   6.7938  296.773   24.869  303.843   34.430  289.060   35.959  161.172   9.3589  156.949   10.047 4.222778 13.73073 
1 1 1    9  -34    7 o  255.272   7.9866  757.046   46.680  710.467   65.214  805.986   66.847  245.457   11.623  261.747   11.166 -16.29066 16.11722 
1 1 1    9  -34    8 o  108.321   9.5443  137.932   23.458  137.932   23.458   0.0000   0.0000  108.321   9.5443  ?   ?  0.000000 9.544306 
1 1 1    9  -34    9 o   29.797   11.371   7.4274   10.795   7.4274   10.795   0.0000   0.0000   29.797   11.371  ?   ?  0.000000 11.37069 
1 1 1    9  -34   10 o  122.918   6.6818  175.289   18.757  187.687   26.408  162.667   26.647  126.547   9.1652  117.518   9.9854 9.028664 13.55396 
1 1 1    9  -34   11 o  151.259   6.7006  265.276   23.177  265.864   32.350  264.656   33.221  150.594   9.4177  150.148   9.7034 0.4460907 13.52220 
1 1 1    9  -34   12 o   56.172   8.1505   37.427   10.189   29.380   14.179   46.018   14.652   48.863   12.583   61.749   10.740 -12.88640 16.54333 
1 1 1    9  -34   13 o   67.034   10.957   54.191   16.257   0.0000   0.0000   54.191   16.257  ?   ?    67.034   10.957 0.000000 10.95722 
1 1 1    9  -34   14 o   53.303   12.085   34.981   14.426   0.0000   0.0000   34.981   14.426  ?   ?    53.303   12.085 0.000000 12.08549 
1 1 1    9  -34   15 o  219.561   7.4578  561.118   37.483  547.634   52.724  574.898   53.298  215.162   10.723  220.560   10.572 -5.397614 15.05806 
1 1 1    9  -34   16 o  129.607   6.6064  195.348   19.564  175.912   27.349  215.715   27.997  121.887   9.8723  135.371   9.0742 -13.48372 13.40908 
1 1 1    9  -34   17 o  100.802   7.6974  119.161   17.653  136.670   24.985  101.708   24.945  107.076   10.306   91.511   12.194 15.56565 15.96571 
1 1 1    9  -34   18 o   70.231   7.9055   58.342   12.507   53.062   18.456   62.828   17.009   65.376   12.773   72.069   10.612 -6.692650 16.60599 
1 1 1    9  -34   19 o   78.792   7.7799   73.294   13.869   65.283   21.716   78.813   18.024   72.216   13.617   81.027   9.9093 -8.811531 16.84071 
1 1 1    9  -34   20 o   35.308   14.092   9.3162   17.196   9.3162   17.196   0.0000   0.0000   35.308   14.092  ?   ?  0.000000 14.09197 
1 1 1    9  -34   21 o   39.215   11.978   18.841   11.758   18.841   11.758   0.0000   0.0000   39.215   11.978  ?   ?  0.000000 11.97758 
1 1 1    9  -34   22 o   30.018   10.244   10.129   8.4567  -9.9394   12.347   27.862   11.606   21.889   10.178   47.213   10.938 -25.32432 14.94137 
1 1 1    9  -34   23 o   70.315   7.4549   58.765   11.834   47.730   16.838   69.535   16.635   61.405   12.390   75.624   9.8278 -14.21943 15.81415 
1 1 1    9  -34   24 o  147.104   9.7277  261.125   32.620  261.125   32.620   0.0000   0.0000  147.104   9.7277  ?   ?  0.000000 9.727711 
1 1 1    9  -34   25 o  102.271   9.7065  127.229   22.485   0.0000   0.0000  127.229   22.485  ?   ?   102.271   9.7065 0.000000 9.706547 
1 1 1    9  -34   26 o   65.750   7.8333   52.064   11.575   53.164   16.660   51.037   16.094   64.671   11.667   63.425   11.492 1.245800 16.37618 
1 1 1    9  -34   27 o   51.224   12.462   34.403   14.493   0.0000   0.0000   34.403   14.493  ?   ?    51.224   12.462 0.000000 12.46240 
1 1 1    9  -34   28 o   54.564   8.5604   36.721   10.356   15.880   14.773   56.857   14.521   36.705   13.442   67.561   9.6496 -30.85521 16.54685 
1 1 1    9  -34   29 o   62.652   7.7549   47.835   10.901   64.599   16.094   33.628   14.816   71.589   10.086   49.923   12.866 21.66545 16.34776 
1 1 1    9  -34   30 o   57.195   12.256   43.816   15.587   0.0000   0.0000   43.816   15.587  ?   ?    57.195   12.256 0.000000 12.25626 
1 1 1    9  -34   31 o   65.378   11.523   56.488   16.639   56.488   16.639   0.0000   0.0000   65.378   11.523  ?   ?  0.000000 11.52284 
1 1 1    9  -34   32 o   43.369   12.873   26.226   13.724   26.226   13.724   0.0000   0.0000   43.369   12.873  ?   ?  0.000000 12.87330 
1 1 1    9  -33    0 o   84.853   9.4695   84.788   18.107   84.788   18.107   0.0000   0.0000   84.853   9.4695  ?   ?  0.000000 9.469487 
1 1 1    9  -33    1 o   27.334   10.702   5.3038   9.7460   0.0000   0.0000   5.3038   9.7460  ?   ?    27.334   10.702 0.000000 10.70235 
1 1 1    9  -33    2 o  220.413   10.987  569.052   55.342   0.0000   0.0000  569.052   55.342  ?   ?   220.413   10.987 0.000000 10.98726 
1 1 1    9  -33    3 o  137.297   9.7340  220.356   30.439   0.0000   0.0000  220.356   30.439  ?   ?   137.297   9.7340 0.000000 9.734031 
1 1 1    9  -33    4 o  123.333   6.7217  176.093   18.933  185.035   26.059  166.096   27.554  125.929   9.0877  118.998   10.199 6.931046 13.66013 
1 1 1    9  -33    5 o   54.918   7.9010   35.597   9.6612   19.803   13.313   53.171   14.043   41.097   12.779   67.027   9.3968 -25.93075 15.86228 
1 1 1    9  -33    6 o  118.134   6.5290  161.501   17.613  163.928   24.348  158.838   25.509  118.512   9.0299  116.501   9.6375 2.010406 13.20683 
1 1 1    9  -33    7 o   58.188   7.7215   39.835   10.046   45.716   14.005   33.602   14.418   61.873   10.231   52.520   12.207 9.352898 15.92805 
1 1 1    9  -33    8 o   22.757   9.1364   2.8659   7.2725   12.515   10.219  -7.0338   10.351   33.648   11.262   20.933   9.5839 12.71543 14.78828 
1 1 1    9  -33    9 o  122.578   9.2157  175.510   25.707  175.510   25.707   0.0000   0.0000  122.578   9.2157  ?   ?  0.000000 9.215734 
1 1 1    9  -33   10 o  111.540   9.2466  145.550   23.431  145.550   23.431   0.0000   0.0000  111.540   9.2466  ?   ?  0.000000 9.246609 
1 1 1    9  -33   11 o  273.202   8.2703  866.187   51.737  827.532   72.372  906.589   73.989  265.271   11.932  277.842   11.642 -12.57159 16.67037 
1 1 1    9  -33   12 o  237.482   7.7165  653.859   41.954  625.200   58.649  683.891   60.039  230.810   11.117  241.545   10.870 -10.73521 15.54842 
1 1 1    9  -33   13 o   31.066   10.162   10.873   8.3334   28.907   11.551  -8.6971   12.034   48.810   10.626   22.304   10.256 26.50670 14.76813 
1 1 1    9  -33   14 o   94.150   9.7784  104.509   20.798   0.0000   0.0000  104.509   20.798  ?   ?    94.150   9.7784 0.000000 9.778442 
1 1 1    9  -33   15 o  105.301   9.6249  130.498   22.978   0.0000   0.0000  130.498   22.978  ?   ?   105.301   9.6249 0.000000 9.624933 
1 1 1    9  -33   16 o  170.803   6.9082  338.380   26.994  325.310   37.635  352.227   38.739  166.434   9.9088  173.252   9.7935 -6.817734 13.93187 
1 1 1    9  -33   17 o   28.066   10.170   7.7474   8.4253   2.6636   11.641   13.339   12.209   27.347   11.336   35.230   12.296 -7.883093 16.72477 
1 1 1    9  -33   18 o  191.536   7.2528  426.629   31.789  442.043   45.741  412.228   44.210  193.547   10.347  186.882   10.360 6.665588 14.64176 
1 1 1    9  -33   19 o   73.891   8.1555   64.440   13.585   67.135   21.477   62.642   17.540   73.847   13.170   72.021   10.970 1.825462 17.13969 
1 1 1    9  -33   20 o   71.199   7.2924   59.611   11.735   67.326   16.084   50.831   17.159   75.070   9.5627   64.279   12.088 10.79167 15.41323 
1 1 1    9  -33   21 o  117.316   6.7496  160.616   18.076  165.107   25.630  156.173   25.497  117.910   9.5640  114.556   9.8029 3.354362 13.69554 
1 1 1    9  -33   22 o   68.999   11.396   58.387   17.397   58.387   17.397   0.0000   0.0000   68.999   11.396  ?   ?  0.000000 11.39578 
1 1 1    9  -33   24 o   37.272   10.384   17.173   9.2010  -6.6388   13.387   38.492   12.667   24.293   11.036   55.924   10.258 -31.63129 15.06737 
1 1 1    9  -33   25 o   23.676   9.5891   3.2462   8.0881   0.4197   11.937   5.6454   10.997   25.957   11.151   28.204   11.265 -2.247498 15.85089 
1 1 1    9  -33   26 o   39.204   12.666   18.967   12.968   0.0000   0.0000   18.967   12.968  ?   ?    39.204   12.666 0.000000 12.66565 
1 1 1    9  -33   27 o  110.764   9.7157  149.247   24.420   0.0000   0.0000  149.247   24.420  ?   ?   110.764   9.7157 0.000000 9.715652 
1 1 1    9  -33   28 o   52.529   8.9192   34.000   10.357   53.769   14.801   15.033   14.497   65.757   10.144   36.404   13.318 29.35313 16.74191 
1 1 1    9  -33   29 o   17.622   7.8654  -2.1373   6.4666 -11.3934   10.979   2.7791   8.0018   19.505   9.2344   22.985   9.4507 -3.480299 13.21320 
1 1 1    9  -33   30 o   37.242   9.7786   17.710   8.4535   23.909   11.176   9.4211   12.923   42.795   11.247   31.452   12.321 11.34249 16.68266 
1 1 1    9  -33   31 o   64.889   7.8546   51.473   11.447   61.276   16.196   41.691   16.180   69.275   10.530   55.465   12.960 13.80988 16.69794 
1 1 1    9  -33   32 o   29.060   11.702   7.2279   11.968   7.2279   11.968   0.0000   0.0000   29.060   11.702  ?   ?  0.000000 11.70197 
1 1 1    9  -33   33 o   59.384   12.022   47.609   15.804   47.609   15.804   0.0000   0.0000   59.384   12.022  ?   ?  0.000000 12.02209 
1 1 1    9  -32    0 o  149.663   6.7767  258.883   23.190  277.899   31.826  237.359   33.860  154.590   9.0198  142.474   10.439 12.11650 13.79635 
1 1 1    9  -32    1 o  144.424   9.8092  243.242   32.284   0.0000   0.0000  243.242   32.284  ?   ?   144.424   9.8092 0.000000 9.809172 
1 1 1    9  -32    2 o   97.616   6.5927  110.338   14.667  118.103   20.582  102.327   20.905  100.580   9.0223   93.379   9.9171 7.200775 13.40716 
1 1 1    9  -32    3 o   88.125   9.7899   91.177   19.444   0.0000   0.0000   91.177   19.444  ?   ?    88.125   9.7899 0.000000 9.789947 
1 1 1    9  -32    4 o  138.073   9.6987  222.170   30.504   0.0000   0.0000  222.170   30.504  ?   ?   138.073   9.6987 0.000000 9.698735 
1 1 1    9  -32    5 o  255.800   7.9716  756.724   46.689  741.675   64.981  772.785   67.129  252.127   11.271  257.316   11.408 -5.188202 16.03710 
1 1 1    9  -32    6 o   90.079   6.6357   94.020   13.607   87.227   18.798  101.496   19.721   86.208   9.6786   93.135   9.3637 -6.927101 13.46673 
1 1 1    9  -32    7 o  170.155   6.8124  334.336   26.519  326.135   36.928  343.070   38.108  167.425   9.6623  171.715   9.7205 -4.290176 13.70576 
1 1 1    9  -32    8 o   57.349   7.8376   38.682   10.035   37.334   14.003   40.105   14.387   55.639   11.363   57.730   11.276 -2.091076 16.00833 
1 1 1    9  -32    9 o  168.629   6.8861  328.487   26.564  325.788   36.618  331.485   38.593  167.327   9.5863  168.671   10.026 -1.343857 13.87158 
1 1 1    9  -32   10 o  136.259   9.2512  216.188   28.726  216.188   28.726   0.0000   0.0000  136.259   9.2512  ?   ?  0.000000 9.251202 
1 1 1    9  -32   11 o  136.750   9.2721  217.833   28.895  217.833   28.895   0.0000   0.0000  136.750   9.2721  ?   ?  0.000000 9.272089 
1 1 1    9  -32   12 f  104.929   6.8000  127.553   16.269  120.119   22.073  136.394   24.073  101.266   9.6235  107.915   9.8388 -6.648254 13.76279 
1 1 1    9  -32   13 o   79.548   7.3203   73.712   13.200   66.679   17.697   82.532   19.817   74.946   10.595   83.529   10.586 -8.583023 14.97790 
1 1 1    9  -32   14 o   68.767   7.4543   55.297   11.564   52.654   16.095   58.116   16.625   66.330   10.968   69.818   10.730 -3.488266 15.34348 
1 1 1    9  -32   15 f  174.100   6.8533  350.643   27.299  337.935   38.346  363.701   38.872  170.073   9.8779  176.535   9.6419 -6.462067 13.80357 
1 1 1    9  -32   16 o  108.783   9.5564  138.789   23.590   0.0000   0.0000  138.789   23.590  ?   ?   108.783   9.5564 0.000000 9.556432 
1 1 1    9  -32   17 o  157.602   9.6641  290.627   34.748   0.0000   0.0000  290.627   34.748  ?   ?   157.602   9.6641 0.000000 9.664083 
1 1 1    9  -32   18 o  130.931   6.5118  198.622   19.484  178.031   26.961  221.129   28.189  123.148   9.6267  137.520   8.9908 -14.37213 13.17218 
1 1 1    9  -32   19 o  220.679   7.4577  565.501   37.674  555.772   53.228  575.268   53.330  217.283   10.719  221.161   10.549 -3.877289 15.03941 
1 1 1    9  -32   20 o  156.072   6.7924  282.748   24.244  305.922   34.357  259.765   34.216  161.475   9.3210  148.446   10.115 13.02899 13.75466 
1 1 1    9  -32   21 o  137.162   6.7052  218.658   21.020  218.920   29.785  218.399   29.668  136.269   9.5959  136.117   9.5688 0.1523285 13.55150 
1 1 1    9  -32   22 o  170.487   9.9044  343.602   38.543  343.602   38.543   0.0000   0.0000  170.487   9.9044  ?   ?  0.000000 9.904449 
1 1 1    9  -32   23 o  122.157   9.6398  177.136   26.777  177.136   26.777   0.0000   0.0000  122.157   9.6398  ?   ?  0.000000 9.639826 
1 1 1    9  -32   24 o  110.460   9.7091  145.553   24.336  145.553   24.336   0.0000   0.0000  110.460   9.7091  ?   ?  0.000000 9.709056 
1 1 1    9  -32   26 o   95.744   6.8776  107.769   14.995  119.914   21.216   95.647   21.196   99.990   9.3646   88.634   10.644 11.35573 14.17746 
1 1 1    9  -32   27 o   80.533   10.327   79.273   18.627   0.0000   0.0000   79.273   18.627  ?   ?    80.533   10.327 0.000000 10.32687 
1 1 1    9  -32   28 o   37.412   12.513   16.924   12.615   0.0000   0.0000   16.924   12.615  ?   ?    37.412   12.513 0.000000 12.51296 
1 1 1    9  -32   29 o   41.520   9.5625   21.603   8.9139   27.143   13.832   17.668   11.658   45.701   12.731   37.643   11.994 8.057961 17.49077 
1 1 1    9  -32   30 o   18.079   8.2679  -4.5213   7.6753   5.2269   10.983 -13.8273   10.731   27.576   11.172   18.446   8.8422 9.130127 14.24773 
1 1 1    9  -32   31 o   78.080   9.7084   75.729   17.003   75.729   17.003   0.0000   0.0000   78.080   9.7084  ?   ?  0.000000 9.708404 
1 1 1    9  -32   32 o   31.737   9.8866   12.606   7.9638   14.683   10.701   10.028   11.923   34.304   11.525   31.164   11.936 3.140362 16.59194 
1 1 1    9  -32   33 o   30.636   10.417   11.457   8.7426   11.239   12.464   11.668   12.266   32.069   12.223   32.276   12.166 -0.2069969 17.24538 
1 1 1    9  -32   34 o   28.511   11.665   6.3800   12.115   6.3800   12.115   0.0000   0.0000   28.511   11.665  ?   ?  0.000000 11.66518 
1 1 1    9  -32   35 o   89.046   9.6117  100.887   19.310  100.887   19.310   0.0000   0.0000   89.046   9.6117  ?   ?  0.000000 9.611711 
1 1 1    9  -31    0 o   50.389   11.332   30.665   12.772   0.0000   0.0000   30.665   12.772  ?   ?    50.389   11.332 0.000000 11.33212 
1 1 1    9  -31    1 o  307.353   8.9278  1093.20   62.838  1150.26   87.177  1031.50   90.656  314.022   12.133  296.796   13.358 17.22586 18.04585 
1 1 1    9  -31    2 o  136.751   6.6314  215.885   20.727  242.991   28.767  186.620   29.891  144.744   8.7098  126.439   10.404 18.30528 13.56866 
1 1 1    9  -31    3 o  201.709   7.2202  469.601   33.333  465.490   46.187  474.070   48.153  200.163   10.098  201.912   10.439 -1.748474 14.52374 
1 1 1    9  -31    4 o   74.546   10.282   65.600   17.103   0.0000   0.0000   65.600   17.103  ?   ?    74.546   10.282 0.000000 10.28160 
1 1 1    9  -31    5 o  125.742   9.7579  184.186   27.908   0.0000   0.0000  184.186   27.908  ?   ?   125.742   9.7579 0.000000 9.757879 
1 1 1    9  -31    6 o  194.389   7.0709  436.081   31.457  437.059   43.785  435.037   45.225  193.984   9.8786  193.441   10.235 0.5432892 14.22449 
1 1 1    9  -31    7 o  151.128   6.6212  263.565   22.884  249.932   31.799  278.210   32.957  146.630   9.5112  154.774   9.3319 -8.143723 13.32470 
1 1 1    9  -31    8 o   83.109   6.7550   80.094   12.759   65.372   17.718   95.952   18.388   74.311   10.710   90.655   8.9654 -16.34439 13.96689 
1 1 1    9  -31    9 o  111.434   6.6641  143.559   16.946  167.560   22.959  114.836   25.116  120.138   8.3891   98.760   11.297 21.37812 14.07094 
1 1 1    9  -31   10 o   91.547   6.7089   97.077   13.982  114.872   19.366   77.699   20.208   99.321   8.5897   81.015   11.178 18.30582 14.09751 
1 1 1    9  -31   11 o  150.570   6.7386  261.788   23.201  236.387   31.867  290.438   33.845  142.464   9.8175  158.083   9.3813 -15.61961 13.57910 
1 1 1    9  -31   12 o  117.642   9.1871  161.215   24.580  161.215   24.580   0.0000   0.0000  117.642   9.1871  ?   ?  0.000000 9.187078 
1 1 1    9  -31   13 o  186.690   9.8437  405.445   41.980  405.445   41.980   0.0000   0.0000  186.690   9.8437  ?   ?  0.000000 9.843732 
1 1 1    9  -31   14 o  188.088   6.9405  408.582   29.875  417.511   41.705  399.170   42.817  189.478   9.6328  185.119   10.128 4.359619 13.97731 
1 1 1    9  -31   15 o  222.395   7.4164  571.734   37.758  575.320   53.196  568.093   53.602  222.166   10.474  220.710   10.625 1.456024 14.92000 
1 1 1    9  -31   16 o  207.308   10.239  501.070   48.512  501.070   48.512   0.0000   0.0000  207.308   10.239  ?   ?  0.000000 10.23947 
1 1 1    9  -31   17 o  142.000   9.2893  235.090   30.073   0.0000   0.0000  235.090   30.073  ?   ?   142.000   9.2893 0.000000 9.289266 
1 1 1    9  -31   19 o  180.161   6.8566  375.624   28.267  324.309   39.175  431.358   40.827  166.363   10.323  192.334   9.2870 -25.97079 13.88551 
1 1 1    9  -31   20 o  227.342   7.4764  599.287   38.912  515.926   54.310  687.218   55.779  209.342   11.359  242.359   10.061 -33.01714 15.17453 
1 1 1    9  -31   21 f  211.016   10.492  523.187   50.597  523.187   50.597   0.0000   0.0000  211.016   10.492  ?   ?  0.000000 10.49248 
1 1 1    9  -31   22 o  173.952   6.9241  351.178   27.557  349.798   39.042  352.549   38.900  172.497   9.9149  173.209   9.8371 -0.7125702 13.96688 
1 1 1    9  -31   23 o  130.490   6.6131  197.844   19.718  211.110   28.481  185.633   27.326  133.925   9.3351  125.460   9.5733 8.465454 13.37129 
1 1 1    9  -31   25 o   15.100   7.3475 -14.1144   8.1233 -14.1144   8.1233   0.0000   0.0000   15.100   7.3475  ?   ?  0.000000 7.347501 
1 1 1    9  -31   26 o   87.195   6.8600   89.163   13.602   90.245   18.757   87.964   19.754   86.813   9.5845   85.421   10.295 1.391998 14.06594 
1 1 1    9  -31   27 o   77.977   7.3081   71.784   12.911   76.893   18.351   66.775   18.169   79.639   10.292   73.818   11.079 5.820961 15.12162 
1 1 1    9  -31   28 o  101.013   6.8416  119.977   15.749  132.642   22.384  107.560   22.164  105.100   9.3891   94.049   10.457 11.05138 14.05331 
1 1 1    9  -31   29 o  137.920   9.5084  229.098   29.879   0.0000   0.0000  229.098   29.879  ?   ?   137.920   9.5084 0.000000 9.508430 
1 1 1    9  -31   30 o   40.385   10.418   20.588   9.7085   35.125   13.906   6.7654   13.560   52.365   11.861   30.743   12.429 21.62126 17.17987 
1 1 1    9  -31   31 o   84.525   6.9645   84.956   13.375  107.874   19.540   64.751   18.347   94.128   9.1717   71.455   11.598 22.67284 14.78619 
1 1 1    9  -31   32 o   95.091   6.7258  107.525   14.567  101.632   20.052  114.111   21.198   90.636   9.8067   96.121   9.7549 -5.485115 13.83218 
1 1 1    9  -31   33 o   44.331   9.7400   25.064   9.6275   35.428   13.802   15.243   13.436   51.832   11.872   35.618   12.852 16.21447 17.49601 
1 1 1    9  -31   34 o   19.450   8.6708  -2.0515   7.8344   6.2848   11.324  -9.7058   10.851   28.096   11.358   19.755   9.2999 8.341204 14.67969 
1 1 1    9  -31   35 o   20.854   9.6313  -6.3549   10.775  -6.3549   10.775   0.0000   0.0000   20.854   9.6313  ?   ?  0.000000 9.631307 
1 1 1    9  -31   36 o   49.414   12.653   33.968   14.393   33.968   14.393   0.0000   0.0000   49.414   12.653  ?   ?  0.000000 12.65277 
1 1 1    9  -30    0 o  273.370   11.526  869.341   72.073  869.341   72.073   0.0000   0.0000  273.370   11.526  ?   ?  0.000000 11.52644 
1 1 1    9  -30    1 o  181.690   6.9473  380.701   28.883  375.615   39.590  386.489   42.232  179.965   9.6313  182.445   10.137 -2.479965 13.98298 
1 1 1    9  -30    2 o  152.815   6.6861  269.326   23.366  280.744   32.108  256.471   34.069  155.638   9.0379  148.533   10.065 7.104660 13.52726 
1 1 1    9  -30    3 o   63.314   6.8056   46.675   9.7230   30.568   13.546   63.792   13.964   50.312   11.927   73.890   8.3924 -23.57804 14.58410 
1 1 1    9  -30    4 o  332.102   9.2566  1275.40   70.404  1283.08   98.289  1267.30  100.895  331.712   12.950  329.470   13.386 2.241486 18.62532 
1 1 1    9  -30    5 o  233.458   11.068  633.324   59.068   0.0000   0.0000  633.324   59.068  ?   ?   233.458   11.068 0.000000 11.06837 
1 1 1    9  -30    6 o   34.722   11.799   12.974   11.217   0.0000   0.0000   12.974   11.217  ?   ?    34.722   11.799 0.000000 11.79942 
1 1 1    9  -30    7 f  162.109   6.6741  303.009   24.750  286.113   34.420  321.096   35.613  157.013   9.6086  166.416   9.3729 -9.403336 13.42301 
1 1 1    9  -30    8 o  116.433   6.4600  156.490   17.175  170.001   23.914  142.096   24.683  121.040   8.6758  110.396   9.8569 10.64363 13.13120 
1 1 1    9  -30    9 o  247.506   7.7789  707.038   44.082  623.245   61.434  795.974   63.291  231.368   11.620  261.879   10.564 -30.51097 15.70421 
1 1 1    9  -30   10 o  213.043   7.3072  523.639   35.635  532.424   49.566  514.240   51.267  214.191   10.123  210.350   10.666 3.840820 14.70546 
1 1 1    9  -30   11 o  195.165   7.0780  439.409   31.615  426.546   43.883  453.290   45.586  191.664   10.022  197.577   10.098 -5.913498 14.22731 
1 1 1    9  -30   12 o  258.425   7.9483  771.332   47.032  781.390   65.874  760.873   67.170  259.173   11.113  255.612   11.492 3.561417 15.98671 
1 1 1    9  -30   13 o  158.391   9.3931  291.334   33.954  291.334   33.954   0.0000   0.0000  158.391   9.3931  ?   ?  0.000000 9.393132 
1 1 1    9  -30   14 o  153.255   9.3641  272.882   32.742  272.882   32.742   0.0000   0.0000  153.255   9.3641  ?   ?  0.000000 9.364108 
1 1 1    9  -30   15 o  168.872   6.6956  329.125   25.869  374.068   36.950  285.915   36.230  179.569   9.0048  156.666   10.142 22.90237 13.56288 
1 1 1    9  -30   16 o  167.696   6.6774  324.640   25.619  343.025   36.630  307.034   35.844  171.815   9.3349  162.443   9.6693 9.372360 13.44003 
1 1 1    9  -30   17 o  242.189   7.6507  678.104   42.424  573.487   59.345  787.439   60.669  221.410   11.734  260.159   10.192 -38.74886 15.54236 
1 1 1    9  -30   18 o  202.825   10.126  479.244   46.934   0.0000   0.0000  479.244   46.934  ?   ?   202.825   10.126 0.000000 10.12621 
1 1 1    9  -30   19 o  157.816   9.6279  290.306   34.667   0.0000   0.0000  290.306   34.667  ?   ?   157.816   9.6279 0.000000 9.627946 
1 1 1    9  -30   20 o  108.342   8.4952  136.857   20.931  136.857   20.931   0.0000   0.0000  108.342   8.4952  ?   ?  0.000000 8.495238 
1 1 1    9  -30   21 o   45.270   7.9703   24.423   7.9695   29.787   10.477   17.056   12.277   49.795   9.5249   38.442   12.315 11.35272 15.56836 
1 1 1    9  -30   22 o   94.529   6.9895  103.898   15.039   97.854   21.477  109.714   21.067   90.907   10.498   96.551   9.6471 -5.643753 14.25751 
1 1 1    9  -30   23 o   78.126   9.7582   72.361   17.097   0.0000   0.0000   72.361   17.097  ?   ?    78.126   9.7582 0.000000 9.758209 
1 1 1    9  -30   24 o   84.638   7.1847   83.661   13.809   66.111   19.708  100.585   19.353   73.861   12.055   92.332   9.2687 -18.47100 15.20634 
1 1 1    9  -30   25 o  112.676   9.2768  149.722   23.750  149.722   23.750   0.0000   0.0000  112.676   9.2768  ?   ?  0.000000 9.276836 
1 1 1    9  -30   26 o   99.249   9.9589  117.285   22.353  117.285   22.353   0.0000   0.0000   99.249   9.9589  ?   ?  0.000000 9.958870 
1 1 1    9  -30   27 o  107.216   6.7893  134.340   16.601  122.874   23.585  145.599   23.372  101.256   10.304  110.732   9.2927 -9.476379 13.87550 
1 1 1    9  -30   28 o  213.460   7.3535  533.740   35.930  553.274   50.659  513.968   50.969  215.135   10.302  206.932   10.781 8.203262 14.91195 
1 1 1    9  -30   29 o  157.084   6.8382  289.079   24.566  290.731   34.689  287.417   34.794  155.808   9.7610  154.852   9.8525 0.9558258 13.86897 
1 1 1    9  -30   30 o   79.406   10.480   77.256   18.611   0.0000   0.0000   77.256   18.611  ?   ?    79.406   10.480 0.000000 10.47952 
1 1 1    9  -30   31 o  106.049   6.8040  132.715   16.454  136.364   23.245  129.051   23.294  105.984   9.6738  102.888   10.002 3.096863 13.91490 
1 1 1    9  -30   32 o   17.157   7.8058  -3.6848   6.7283  -2.1558   11.067  -4.5811   8.4740   23.513   10.404   19.185   8.7406 4.328262 13.58795 
1 1 1    9  -30   33 o   90.545   6.8443   97.565   14.102  110.771   20.377   85.427   19.535   94.960   9.4872   82.645   10.551 12.31496 14.18943 
1 1 1    9  -30   34 o  117.383   6.7697  164.201   18.140  179.929   25.454  147.970   25.857  120.939   9.2512  108.541   10.524 12.39712 14.01190 
1 1 1    9  -30   35 o   44.490   9.9141   25.495   9.8527   23.256   14.076   27.647   13.796   41.516   13.173   45.104   12.769 -3.588249 18.34593 
1 1 1    9  -30   36 o   37.465   12.619   18.547   12.829   18.547   12.829   0.0000   0.0000   37.465   12.619  ?   ?  0.000000 12.61944 
1 1 1    9  -30   37 o   86.752   10.327   97.023   20.135   97.023   20.135   0.0000   0.0000   86.752   10.327  ?   ?  0.000000 10.32678 
1 1 1    9  -29    0 o  293.539   12.008  1001.51   80.635  1001.51   80.635   0.0000   0.0000  293.539   12.008  ?   ?  0.000000 12.00821 
1 1 1    9  -29    1 o  125.506   8.9539  182.685   25.592  182.685   25.592   0.0000   0.0000  125.506   8.9539  ?   ?  0.000000 8.953902 
1 1 1    9  -29    2 o  234.384   7.6847  633.483   41.235  683.460   57.131  579.138   59.576  242.897   10.283  223.207   11.684 19.69046 15.56450 
1 1 1    9  -29    3 o  355.567   9.6786  1461.51   78.818  1472.24  110.047  1450.21  112.942  355.443   13.530  352.566   14.002 2.876862 19.47080 
1 1 1    9  -29    4 o  227.132   7.4989  594.732   38.992  599.546   54.006  589.491   56.356  227.454   10.385  225.400   10.939 2.054123 15.08336 
1 1 1    9  -29    5 o  253.303   7.8883  739.978   45.750  748.990   63.745  730.405   65.700  254.119   10.968  250.806   11.457 3.312790 15.86083 
1 1 1    9  -29    6 o  109.165   9.3491  138.586   23.172   0.0000   0.0000  138.586   23.172  ?   ?   109.165   9.3491 0.000000 9.349095 
1 1 1    9  -29    7 o  138.365   9.3867  222.079   29.598   0.0000   0.0000  222.079   29.598  ?   ?   138.365   9.3867 0.000000 9.386699 
1 1 1    9  -29    8 o  323.919   9.0197  1212.01   66.912  1166.42   93.871  1259.10   95.404  316.462   12.967  328.928   12.676 -12.46600 18.13334 
1 1 1    9  -29    9 o  296.176   8.5651  1012.76   58.093  1022.06   81.332  1003.06   83.007  296.517   11.990  293.615   12.360 2.902252 17.21967 
1 1 1    9  -29   10 o  180.976   6.9151  377.557   28.636  342.232   39.584  416.341   41.478  171.726   10.100  189.577   9.5750 -17.85147 13.91710 
1 1 1    9  -29   11 o  270.555   8.1050  844.794   50.213  745.944   70.069  949.154   71.995  253.143   12.109  285.987   11.002 -32.84343 16.36090 
1 1 1    9  -29   12 o  305.156   8.7004  1075.75   60.802  1050.30   85.366  1101.95   86.622  300.308   12.427  307.662   12.306 -7.354034 17.48921 
1 1 1    9  -29   13 o  108.781   6.2850  136.599   15.606  173.596   22.836  104.178   21.378  122.403   8.1853   94.363   10.036 28.04022 12.95074 
1 1 1    9  -29   14 o  250.902   11.027  731.683   63.268  731.683   63.268   0.0000   0.0000  250.902   11.027  ?   ?  0.000000 11.02660 
1 1 1    9  -29   15 o  147.104   9.2675  251.208   31.094  251.208   31.094   0.0000   0.0000  147.104   9.2675  ?   ?  0.000000 9.267511 
1 1 1    9  -29   16 o   76.773   5.9182   68.214   10.336   65.209   14.505   71.312   14.731   74.641   8.6362   78.148   8.3520 -3.507355 12.01414 
1 1 1    9  -29   17 o  151.905   6.3498  266.162   22.063  260.126   30.921  272.422   31.491  149.685   9.0535  153.204   9.0061 -3.519150 12.77011 
1 1 1    9  -29   18 o  218.632   7.2867  551.981   36.470  454.528   50.916  654.657   52.263  197.320   11.303  237.484   9.6197 -40.16383 14.84261 
1 1 1    9  -29   19 o  170.711   9.3371  338.726   36.401  338.726   36.401   0.0000   0.0000  170.711   9.3371  ?   ?  0.000000 9.337083 
1 1 1    9  -29   20 o  131.621   9.4651  201.961   28.369   0.0000   0.0000  201.961   28.369  ?   ?   131.621   9.4651 0.000000 9.465142 
1 1 1    9  -29   21 o   79.595   6.7000   73.586   12.112   49.386   15.651  109.720   19.124   64.227   11.027   96.943   8.6978 -32.71523 14.04410 
1 1 1    9  -29   22 o  131.873   9.4960  203.090   28.515   0.0000   0.0000  203.090   28.515  ?   ?   131.873   9.4960 0.000000 9.495993 
1 1 1    9  -29   23 f   92.472   7.0717   99.413   14.877  112.316   21.250   87.008   20.835   97.773   9.6046   85.626   10.858 12.14751 14.49655 
1 1 1    9  -29   24 o  171.174   6.7730  339.266   26.525  342.077   37.533  336.460   37.492  171.017   9.6123  169.577   9.6845 1.439636 13.64498 
1 1 1    9  -29   25 o   22.858   9.3757   2.1594   7.8509  -3.8582   13.106   5.5271   9.8047   25.530   11.307   27.488   10.743 -1.957952 15.59684 
1 1 1    9  -29   26 o   98.857   6.6910  113.721   15.074  103.153   22.085  122.940   20.626   93.089   10.534  102.236   8.8890 -9.147209 13.78310 
1 1 1    9  -29   27 o  141.463   9.3098  235.788   30.023  235.788   30.023   0.0000   0.0000  141.463   9.3098  ?   ?  0.000000 9.309790 
1 1 1    9  -29   28 o  199.125   7.2278  462.625   32.939  483.614   46.465  441.422   46.702  201.945   10.068  192.551   10.621 9.393738 14.63504 
1 1 1    9  -29   29 o   79.751   7.1141   74.806   12.870   65.750   17.585   85.254   18.887   73.525   10.751   84.199   9.9784 -10.67435 14.66776 
1 1 1    9  -29   30 o   91.608   6.8648   98.579   14.312  112.114   20.806   86.423   19.718   96.697   9.5088   84.414   10.409 12.28270 14.09872 
1 1 1    9  -29   31 o   22.887   10.182  -3.0826   10.746   0.0000   0.0000  -3.0826   10.746  ?   ?    22.887   10.182 0.000000 10.18191 
1 1 1    9  -29   32 o   51.487   12.504   34.108   14.609   0.0000   0.0000   34.108   14.609  ?   ?    51.487   12.504 0.000000 12.50355 
1 1 1    9  -29   33 o   36.963   9.9153   17.172   8.5748   16.314   11.379   18.300   13.045   36.407   11.872   38.430   12.721 -2.022778 17.39976 
1 1 1    9  -29   34 o   39.642   9.9215   19.938   8.9942   41.700   13.767   3.7320   11.880   57.271   10.883   27.385   11.411 29.88597 15.76856 
1 1 1    9  -29   35 o   40.737   9.7908   21.192   9.0297   35.151   13.877   10.942   11.892   51.671   11.953   31.915   11.990 19.75555 16.92979 
1 1 1    9  -29   36 o   73.407   7.1910   65.132   11.946   87.818   16.302   38.820   17.556   84.487   8.5338   52.646   14.216 31.84031 16.58079 
1 1 1    9  -29   37 o   48.571   12.722   32.477   14.331   32.477   14.331   0.0000   0.0000   48.571   12.722  ?   ?  0.000000 12.72175 
1 1 1    9  -29   38 o   14.741   7.1335 -10.9568   7.3855 -10.9568   7.3855   0.0000   0.0000   14.741   7.1335  ?   ?  0.000000 7.133548 
1 1 1    9  -28    0 o   80.056   6.6654   74.218   12.122   67.592   16.315   82.382   18.111   75.935   9.5854   83.949   9.5823 -8.013184 13.55360 
1 1 1    9  -28    1 o  161.923   9.1733  303.414   33.912  303.414   33.912   0.0000   0.0000  161.923   9.1733  ?   ?  0.000000 9.173276 
1 1 1    9  -28    2 o  300.004   12.107  1044.80   83.096  1044.80   83.096   0.0000   0.0000  300.004   12.107  ?   ?  0.000000 12.10734 
1 1 1    9  -28    3 o   54.480   10.656   35.477   12.832   35.477   12.832   0.0000   0.0000   54.480   10.656  ?   ?  0.000000 10.65624 
1 1 1    9  -28    4 o   74.232   6.6390   63.874   11.179   51.821   15.101   78.487   16.627   66.211   10.282   82.016   8.9906 -15.80499 13.65842 
1 1 1    9  -28    5 f   51.239   7.6324   30.881   8.6921   30.297   11.706   31.598   12.977   50.282   10.495   51.268   11.342 -0.9854965 15.45298 
1 1 1    9  -28    6 o  178.236   6.8318  365.965   27.863  384.230   38.828  346.573   40.007  182.249   9.3245  172.917   10.137 9.332672 13.77329 
1 1 1    9  -28    7 o  166.116   6.6561  317.879   25.296  320.563   35.142  314.994   36.440  166.433   9.2471  164.900   9.6822 1.532501 13.38856 
1 1 1    9  -28    8 o  142.215   9.3228  234.380   30.227   0.0000   0.0000  234.380   30.227  ?   ?   142.215   9.3228 0.000000 9.322757 
1 1 1    9  -28    9 o  143.740   9.6355  239.615   31.567   0.0000   0.0000  239.615   31.567  ?   ?   143.740   9.6355 0.000000 9.635523 
1 1 1    9  -28   10 o  146.959   6.5027  248.878   21.853  256.753   30.392  240.448   31.445  148.921   8.9436  143.990   9.5806 4.931168 13.10635 
1 1 1    9  -28   11 o  147.210   6.5987  249.789   22.212  271.398   30.652  225.891   32.234  153.142   8.7676  139.429   10.154 13.71335 13.41564 
1 1 1    9  -28   12 o  157.627   6.5147  286.302   23.490  316.673   33.413  256.624   33.030  165.435   8.8425  148.718   9.7420 16.71634 13.15658 
1 1 1    9  -28   13 o  375.925   9.9846  1635.07   85.970  1800.79  121.414  1468.43  121.747  393.031   13.495  354.147   15.030 38.88370 20.19981 
1 1 1    9  -28   14 o  115.274   6.2666  153.296   16.498  184.413   23.883  124.898   22.816  126.183   8.3026  103.502   9.7301 22.68104 12.79094 
1 1 1    9  -28   15 o   70.073   6.1398   56.907   9.7633   55.728   13.665   58.136   13.955   68.925   8.8524   70.424   8.8377 -1.498978 12.50876 
1 1 1    9  -28   16 o  150.531   8.8830  262.582   30.518  262.582   30.518   0.0000   0.0000  150.531   8.8830  ?   ?  0.000000 8.883013 
1 1 1    9  -28   17 o  156.641   9.0774  284.486   32.457  284.486   32.457   0.0000   0.0000  156.641   9.0774  ?   ?  0.000000 9.077387 
1 1 1    9  -28   18 o  171.211   9.3054  340.034   36.386  340.034   36.386   0.0000   0.0000  171.211   9.3054  ?   ?  0.000000 9.305381 
1 1 1    9  -28   19 o   69.101   6.7144   55.515   10.502   43.879   13.449   73.702   16.814   60.766   10.002   79.254   9.4396 -18.48841 13.75300 
1 1 1    9  -28   20 o   80.056   10.310   75.558   18.482   0.0000   0.0000   75.558   18.482  ?   ?    80.056   10.310 0.000000 10.30956 
1 1 1    9  -28   21 o   65.606   11.319   51.492   16.408   0.0000   0.0000   51.492   16.408  ?   ?    65.606   11.319 0.000000 11.31860 
1 1 1    9  -28   22 o  131.775   9.4617  202.445   28.392   0.0000   0.0000  202.445   28.392  ?   ?   131.775   9.4617 0.000000 9.461674 
1 1 1    9  -28   23 o  186.358   6.8952  401.331   29.407  368.057   40.852  437.115   42.365  177.631   10.073  193.786   9.5659 -16.15535 13.89170 
1 1 1    9  -28   24 o  233.177   7.5657  629.465   40.389  597.836   56.799  661.813   57.442  225.991   10.997  237.994   10.555 -12.00285 15.24230 
1 1 1    9  -28   25 o  101.564   6.9044  119.766   15.980  126.362   22.766  113.360   22.436  103.711   9.6877   98.072   10.125 5.639580 14.01274 
1 1 1    9  -28   26 o   83.817   6.9985   81.849   13.325   88.114   18.426   74.981   19.292   86.434   9.4531   79.270   10.905 7.164017 14.43194 
1 1 1    9  -28   27 o  112.376   6.8091  146.774   17.459  129.381   24.780  163.920   24.603  104.475   10.488  118.145   9.1552 -13.66999 13.92184 
1 1 1    9  -28   28 o   67.479   10.725   54.941   16.036   54.941   16.036   0.0000   0.0000   67.479   10.725  ?   ?  0.000000 10.72457 
1 1 1    9  -28   29 o  139.440   9.6096  230.057   30.530  230.057   30.530   0.0000   0.0000  139.440   9.6096  ?   ?  0.000000 9.609641 
1 1 1    9  -28   30 o   95.361   7.0226  106.583   15.244  103.608   21.562  109.557   21.556   92.852   10.303   95.642   9.9781 -2.789162 14.34271 
1 1 1    9  -28   31 o   78.852   7.0526   73.231   12.614   62.588   18.562   82.363   17.194   71.147   11.793   82.917   9.2005 -11.76975 14.95767 
1 1 1    9  -28   32 o  118.056   9.6182  167.522   25.805   0.0000   0.0000  167.522   25.805  ?   ?   118.056   9.6182 0.000000 9.618222 
1 1 1    9  -28   33 o   38.696   12.613   18.385   12.844   0.0000   0.0000   18.385   12.844  ?   ?    38.696   12.613 0.000000 12.61266 
1 1 1    9  -28   34 f   72.002   7.4582   61.990   12.132   59.451   17.221   64.493   17.096   68.721   11.325   71.967   10.686 -3.246109 15.57119 
1 1 1    9  -28   35 o   15.045   7.1913  -8.9680   6.9882  -9.0903   10.371  -8.8663   9.4577   19.625   9.1924   18.566   8.7222 1.059628 12.67183 
1 1 1    9  -28   36 o   80.119   6.9599   76.874   12.657   65.259   17.234   90.473   18.648   71.652   10.830   85.322   9.7061 -13.66954 14.54263 
1 1 1    9  -28   37 o   45.360   9.1419   26.070   9.1775   24.006   13.814   27.701   12.279   42.166   13.002   45.627   11.688 -3.461979 17.48341 
1 1 1    9  -28   38 o   52.212   12.634   37.352   14.957   37.352   14.957   0.0000   0.0000   52.212   12.634  ?   ?  0.000000 12.63445 
1 1 1    9  -28   39 o   60.554   11.705   49.212   15.660   49.212   15.660   0.0000   0.0000   60.554   11.705  ?   ?  0.000000 11.70480 
1 1 1    9  -27    0 o   78.561   6.5190   71.438   11.635   73.234   15.900   69.367   17.070   79.222   8.9094   76.908   9.9124 2.313911 13.32793 
1 1 1    9  -27    1 o  122.387   9.3903  173.730   26.145   0.0000   0.0000  173.730   26.145  ?   ?   122.387   9.3903 0.000000 9.390292 
1 1 1    9  -27    2 o  214.587   7.3321  530.366   36.016  549.106   49.718  509.673   52.244  217.906   9.9793  209.738   10.903 8.168442 14.78058 
1 1 1    9  -27    3 o  360.582   13.678  1511.39  112.859  1511.39  112.859   0.0000   0.0000  360.582   13.678  ?   ?  0.000000 13.67793 
1 1 1    9  -27    4 o  401.534   14.821  1878.05  136.192  1878.05  136.192   0.0000   0.0000  401.534   14.821  ?   ?  0.000000 14.82092 
1 1 1    9  -27    5 o  151.998   6.5241  266.067   22.680  263.902   31.250  268.476   32.969  151.047   9.0664  152.290   9.4907 -1.242477 13.12528 
1 1 1    9  -27    6 o  131.492   6.3875  199.199   19.197  221.393   26.548  174.880   27.791  138.394   8.4076  122.709   9.9650 15.68494 13.03796 
1 1 1    9  -27    7 o  395.601   10.322  1808.20   93.533  1706.69  131.382  1912.52  133.186  382.636   15.007  405.369   14.355 -22.73328 20.76705 
1 1 1    9  -27    8 o  114.306   6.2877  150.628   16.413  142.570   22.733  159.400   23.721  110.853   9.0237  117.273   8.8897 -6.420311 12.66704 
1 1 1    9  -27    9 o  266.524   11.557  823.417   70.446   0.0000   0.0000  823.417   70.446  ?   ?   266.524   11.557 0.000000 11.55730 
1 1 1    9  -27   10 o  323.784   12.877  1217.89   95.391   0.0000   0.0000  1217.89   95.391  ?   ?   323.784   12.877 0.000000 12.87717 
1 1 1    9  -27   11 o  151.910   6.4278  265.789   22.334  295.713   31.633  236.044   31.538  159.947   8.6594  142.685   9.6993 17.26157 13.00235 
1 1 1    9  -27   12 o  221.004   7.2645  562.697   36.755  633.474   51.958  491.801   52.001  234.053   9.7046  205.894   11.058 28.15955 14.71237 
1 1 1    9  -27   13 o  195.610   6.9220  440.779   30.991  486.805   43.922  395.147   43.734  205.169   9.3631  184.609   10.376 20.56053 13.97585 
1 1 1    9  -27   14 o   75.182   5.9406   65.376   10.156   68.247   14.408   62.541   14.317   76.500   8.3509   73.135   8.7103 3.365120 12.06681 
1 1 1    9  -27   15 o   94.303   5.8936  102.628   12.677  103.602   17.940  101.657   17.917   94.429   8.3741   93.521   8.4482 0.9084167 11.89528 
1 1 1    9  -27   16 o   31.527   7.6455   11.908   5.4681   9.4882   7.2788   15.043   8.2844   29.175   9.4938   35.545   9.8345 -6.370049 13.66930 
1 1 1    9  -27   17 f  197.434   9.7331  451.725   43.917  451.725   43.917   0.0000   0.0000  197.434   9.7331  ?   ?  0.000000 9.733150 
1 1 1    9  -27   18 o  237.917   10.589  656.964   57.609  656.964   57.609   0.0000   0.0000  237.917   10.589  ?   ?  0.000000 10.58908 
1 1 1    9  -27   19 o  225.443   7.2927  586.230   37.640  612.944   53.151  559.352   53.313  229.872   10.111  219.435   10.630 10.43721 14.67036 
1 1 1    9  -27   20 o  134.498   8.7530  209.872   26.842   0.0000   0.0000  209.872   26.842  ?   ?   134.498   8.7530 0.000000 8.753039 
1 1 1    9  -27   21 o   97.235   6.3847  109.323   14.153   94.185   18.942  128.457   21.295   89.743   9.3437  105.031   8.9289 -15.28736 12.92404 
1 1 1    9  -27   22 o  196.743   10.091  450.189   45.359   0.0000   0.0000  450.189   45.359  ?   ?   196.743   10.091 0.000000 10.09071 
1 1 1    9  -27   23 o  105.421   9.1556  129.693   21.907   0.0000   0.0000  129.693   21.907  ?   ?   105.421   9.1556 0.000000 9.155646 
1 1 1    9  -27   24 o   85.117   6.2555   83.934   12.121   83.041   16.236   85.058   18.218   84.278   8.5203   85.107   9.4996 -0.8286438 12.76077 
1 1 1    9  -27   25 o   29.999   9.0956   10.505   6.7971   14.376   8.0336   0.7533   12.751   34.685   9.7174   27.544   11.669 7.140570 15.18529 
1 1 1    9  -27   26 o  162.966   6.8584  307.321   25.565  397.521   36.350  219.036   35.962  184.902   8.5990  136.253   11.624 48.64870 14.45899 
1 1 1    9  -27   27 o  112.780   6.6400  147.492   17.091  156.865   24.905  139.147   23.498  115.648   9.4769  108.869   9.5104 6.779510 13.42610 
1 1 1    9  -27   28 o   54.512   8.5439   35.380   10.327   19.762   15.807   47.008   13.639   41.705   14.008   62.698   9.8109 -20.99279 17.10162 
1 1 1    9  -27   29 o   41.953   13.384   20.839   14.514   20.839   14.514   0.0000   0.0000   41.953   13.384  ?   ?  0.000000 13.38433 
1 1 1    9  -27   30 o  132.829   9.2925  208.209   28.118  208.209   28.118   0.0000   0.0000  132.829   9.2925  ?   ?  0.000000 9.292519 
1 1 1    9  -27   31 o  168.039   6.9021  329.450   26.532  308.637   37.400  350.536   37.644  160.977   10.187  171.957   9.5874 -10.97920 13.98889 
1 1 1    9  -27   32 o   56.846   12.382   40.598   15.679   40.598   15.679   0.0000   0.0000   56.846   12.382  ?   ?  0.000000 12.38248 
1 1 1    9  -27   33 o   86.236   9.5126   89.667   18.493   0.0000   0.0000   89.667   18.493  ?   ?    86.236   9.5126 0.000000 9.512560 
1 1 1    9  -27   34 o   41.267   11.640   21.530   11.487   0.0000   0.0000   21.530   11.487  ?   ?    41.267   11.640 0.000000 11.64043 
1 1 1    9  -27   35 f   71.855   7.1841   61.550   11.675   69.916   17.250   54.477   15.860   75.206   10.274   65.966   10.866 9.240616 14.95403 
1 1 1    9  -27   36 o   31.185   10.382   11.622   8.6852   12.084   12.698   11.216   11.906   33.406   12.422   32.365   12.029 1.040150 17.29148 
1 1 1    9  -27   37 o   47.463   8.9358   28.177   9.3661   28.914   12.397   27.197   14.296   46.954   11.589   45.038   13.077 1.916321 17.47335 
1 1 1    9  -27   38 o   43.535   9.7686   24.358   9.5089   19.074   13.398   29.721   13.498   38.239   12.896   46.936   12.372 -8.696171 17.87118 
1 1 1    9  -27   39 o   48.859   12.597   32.793   14.200   32.793   14.200   0.0000   0.0000   48.859   12.597  ?   ?  0.000000 12.59725 
1 1 1    9  -27   40 o   28.014   11.415   6.3707   11.543   6.3707   11.543   0.0000   0.0000   28.014   11.415  ?   ?  0.000000 11.41476 
1 1 1    9  -26    0 o  238.091   7.7044  652.855   41.996  679.610   57.760  622.848   61.170  242.456   10.416  231.861   11.545 10.59465 15.54904 
1 1 1    9  -26    1 f  322.938   9.0703  1202.39   67.082  1209.24   93.077  1194.98   96.769  322.988   12.595  320.905   13.182 2.082550 18.23171 
1 1 1    9  -26    2 o  161.709   6.6186  301.030   24.484  292.889   33.564  310.288   35.795  159.178   9.2377  163.803   9.5741 -4.625046 13.30408 
1 1 1    9  -26    3 o  157.115   6.5528  284.159   23.550  265.658   32.304  305.143   34.403  151.562   9.3430  162.485   9.2746 -10.92229 13.16475 
1 1 1    9  -26    4 o  147.050   8.9168  249.925   29.918  249.925   29.918   0.0000   0.0000  147.050   8.9168  ?   ?  0.000000 8.916805 
1 1 1    9  -26    5 o  117.088   8.6590  158.689   23.078  158.689   23.078   0.0000   0.0000  117.088   8.6590  ?   ?  0.000000 8.658952 
1 1 1    9  -26    6 o  294.612   8.4816  999.948   57.223  999.487   79.994  1000.43   81.892  293.825   11.901  293.895   12.181 -0.6979370E-01 17.02959 
1 1 1    9  -26    7 o   92.363   6.3169   98.471   13.295  127.644   18.357   66.296   19.279  105.065   7.6747   74.892   11.605 30.17319 13.91282 
1 1 1    9  -26    8 o  104.105   6.2222  124.958   14.782  115.171   20.415  135.743   21.431   99.589   9.0407  108.230   8.7111 -8.640961 12.55453 
1 1 1    9  -26    9 o  245.443   7.6646  693.677   43.073  646.339   60.016  743.959   61.854  236.310   11.110  253.659   10.661 -17.34828 15.39740 
1 1 1    9  -26   10 o  297.662   12.131  1026.65   82.605   0.0000   0.0000  1026.65   82.605  ?   ?   297.662   12.131 0.000000 12.13100 
1 1 1    9  -26   11 o  148.405   9.0350  254.699   30.592   0.0000   0.0000  254.699   30.592  ?   ?   148.405   9.0350 0.000000 9.035027 
1 1 1    9  -26   12 o  186.040   6.7715  398.451   28.831  429.102   40.758  367.751   40.790  192.717   9.2525  178.247   10.023 14.46931 13.64049 
1 1 1    9  -26   13 o   81.010   5.9535   75.811   10.979   92.010   15.398   59.056   15.659   89.096   7.6116   70.867   9.9096 18.22855 12.49543 
1 1 1    9  -26   14 o  135.472   6.1134  211.359   18.937  203.791   26.447  219.321   27.128  132.689   8.7432  137.689   8.6381 -4.999146 12.29064 
1 1 1    9  -26   15 o  157.384   6.3546  285.238   22.880  289.161   32.148  281.211   32.571  158.114   8.9051  155.878   9.1551 2.235672 12.77173 
1 1 1    9  -26   16 o  119.242   8.5235  164.730   23.146  164.730   23.146   0.0000   0.0000  119.242   8.5235  ?   ?  0.000000 8.523475 
1 1 1    9  -26   17 o   70.242   6.0966   57.149   9.7199   59.083   13.627   55.146   13.868   71.083   8.5331   68.552   9.0450 2.530632 12.43487 
1 1 1    9  -26   18 o  133.575   8.6721  206.686   26.412  206.686   26.412   0.0000   0.0000  133.575   8.6721  ?   ?  0.000000 8.672091 
1 1 1    9  -26   20 o   71.545   6.1686   59.316   10.019   50.214   14.099   68.600   14.239   65.201   9.7297   76.684   8.2285 -11.48348 12.74265 
1 1 1    9  -26   21 o  237.261   7.4646  649.453   40.550  672.232   57.165  626.381   57.530  240.667   10.386  232.170   10.839 8.497101 15.01158 
1 1 1    9  -26   22 o   49.791   8.1286   29.341   8.9584   20.861   11.178   44.564   14.977   41.705   11.378   61.042   11.112 -19.33702 15.90447 
1 1 1    9  -26   23 o  271.385   11.594  858.511   71.964   0.0000   0.0000  858.511   71.964  ?   ?   271.385   11.594 0.000000 11.59394 
1 1 1    9  -26   24 o   40.183   12.976   18.412   13.612   0.0000   0.0000   18.412   13.612  ?   ?    40.183   12.976 0.000000 12.97557 
1 1 1    9  -26   25 o   96.832   6.4301  108.536   14.193  101.909   18.968  116.965   21.393   93.374   8.9718   99.993   9.4443 -6.619347 13.02643 
1 1 1    9  -26   26 o  101.209   6.4428  118.578   14.871  106.583   19.879  133.821   22.409   95.426   9.2009  107.018   9.2239 -11.59174 13.02832 
1 1 1    9  -26   27 o  328.833   9.1731  1256.79   69.082  1215.01   97.525  1298.87   97.869  320.893   13.286  332.082   12.880 -11.18915 18.50466 
1 1 1    9  -26   28 f  189.388   7.0177  415.338   30.415  401.811   42.602  429.401   43.437  185.283   10.068  191.611   9.9226 -6.328476 14.13574 
1 1 1    9  -26   29 o   78.139   7.2085   71.310   12.767   64.776   18.988   76.701   17.248   73.324   11.689   80.528   9.5274 -7.203575 15.07956 
1 1 1    9  -26   30 o  159.130   9.7346  297.859   35.342  297.859   35.342   0.0000   0.0000  159.130   9.7346  ?   ?  0.000000 9.734608 
1 1 1    9  -26   31 o  106.864   9.7853  135.449   23.706  135.449   23.706   0.0000   0.0000  106.864   9.7853  ?   ?  0.000000 9.785343 
1 1 1    9  -26   32 o  124.347   6.6344  180.335   18.843  213.973   27.138  149.016   26.185  134.608   8.8432  111.605   10.353 23.00278 13.61546 
1 1 1    9  -26   33 o   69.117   7.3111   56.477   11.409   39.638   15.601   75.835   16.727   56.149   12.447   79.505   9.3566 -23.35522 15.57152 
1 1 1    9  -26   34 o   45.213   9.6839   25.270   9.7349   29.410   14.156   21.554   13.409   48.065   12.670   41.603   12.807 6.462421 18.01509 
1 1 1    9  -26   35 o   28.378   11.338   5.8389   11.143   0.0000   0.0000   5.8389   11.143  ?   ?    28.378   11.338 0.000000 11.33794 
1 1 1    9  -26   36 o  103.554   6.6300  126.627   15.656  130.090   22.515  123.384   21.786  103.335   9.6148  100.654   9.5561 2.681473 13.55591 
1 1 1    9  -26   37 o   59.944   7.8814   43.576   10.568   66.290   15.717   24.830   14.278   73.266   9.5876   43.489   13.182 29.77634 16.30018 
1 1 1    9  -26   38 o   71.841   7.4017   62.288   12.016   51.148   16.889   73.705   17.098   62.411   12.242   76.742   9.9533 -14.33055 15.77746 
1 1 1    9  -26   39 o   30.613   11.216   10.628   10.287   10.628   10.287   0.0000   0.0000   30.613   11.216  ?   ?  0.000000 11.21573 
1 1 1    9  -26   40 o   47.376   11.401   30.060   12.232   30.060   12.232   0.0000   0.0000   47.376   11.401  ?   ?  0.000000 11.40117 
1 1 1    9  -25    0 o  324.595   9.1476  1214.16   68.001  1270.16   94.225  1153.29   98.236  331.261   12.430  315.318   13.622 15.94257 18.44095 
1 1 1    9  -25    1 o  293.226   8.5949  990.273   57.713  1058.75   79.934  915.706   83.414  302.629   11.543  281.090   12.980 21.53906 17.36998 
1 1 1    9  -25    2 o  248.042   7.7455  708.113   43.989  677.533   60.676  741.991   63.865  242.120   10.960  253.387   11.021 -11.26634 15.54308 
1 1 1    9  -25    3 o  136.519   6.3651  214.534   19.865  232.280   27.330  194.656   28.926  141.846   8.4429  129.631   9.8065 12.21518 12.94020 
1 1 1    9  -25    4 o  357.780   9.6474  1475.25   79.055  1502.53  110.501  1446.65  113.147  360.168   13.407  353.232   14.001 6.936066 19.38437 
1 1 1    9  -25    5 o   78.017   8.8263   70.925   15.509   70.925   15.509   0.0000   0.0000   78.017   8.8263  ?   ?  0.000000 8.826262 
1 1 1    9  -25    6 o   58.266   9.6597   40.126   12.451   40.126   12.451   0.0000   0.0000   58.266   9.6597  ?   ?  0.000000 9.659705 
1 1 1    9  -25    7 o  121.503   8.6808  170.722   24.020  170.722   24.020   0.0000   0.0000  121.503   8.6808  ?   ?  0.000000 8.680804 
1 1 1    9  -25    8 o  202.142   7.0107  470.113   32.439  510.791   45.388  427.642   46.378  210.407   9.4339  192.316   10.560 18.09085 14.16025 
1 1 1    9  -25    9 o  258.302   7.8555  767.948   46.462  864.178   65.304  669.303   66.118  273.600   10.431  240.434   12.034 33.16556 15.92540 
1 1 1    9  -25   10 o  449.273   11.381  2331.27  117.128  2449.34  165.090  2211.60  166.202  458.953   15.714  435.693   16.671 23.26050 22.90976 
1 1 1    9  -25   11 o  276.894   8.1304  882.802   51.553  940.093   72.558  824.395   73.262  285.192   11.119  266.851   12.007 18.34134 16.36467 
1 1 1    9  -25   12 o   69.623   8.4606   56.601   13.227   0.0000   0.0000   56.601   13.227  ?   ?    69.623   8.4606 0.000000 8.460587 
1 1 1    9  -25   13 o  330.894   12.922  1269.51   97.832   0.0000   0.0000  1269.51   97.832  ?   ?   330.894   12.922 0.000000 12.92190 
1 1 1    9  -25   14 o   14.757   6.3965  -0.6249   3.9969 -10.0927   5.6261   9.0220   5.6791   12.553   6.1097   27.833   8.2860 -15.27945 10.29498 
1 1 1    9  -25   15 o  221.979   10.180  569.818   51.668  569.818   51.668   0.0000   0.0000  221.979   10.180  ?   ?  0.000000 10.18041 
1 1 1    9  -25   16 o  299.812   8.4794  1036.25   58.221  1006.55   82.024  1066.40   82.653  294.586   12.172  303.307   11.910 -8.720764 17.02986 
1 1 1    9  -25   17 o   92.987   5.8707   99.753   12.451  116.082   17.694   83.738   17.523  100.116   7.7702   84.726   9.1677 15.38937 12.01763 
1 1 1    9  -25   18 o  155.028   9.0421  278.146   31.995   0.0000   0.0000  278.146   31.995  ?   ?   155.028   9.0421 0.000000 9.042074 
1 1 1    9  -25   19 o  219.900   7.1797  557.195   36.145  569.108   50.934  545.108   51.303  221.688   10.048  216.886   10.348 4.801651 14.42406 
1 1 1    9  -25   20 o   78.812   8.3166   72.402   14.800   72.402   14.800   0.0000   0.0000   78.812   8.3166  ?   ?  0.000000 8.316608 
1 1 1    9  -25   21 o  149.014   6.2887  255.892   21.434  224.590   30.179  287.755   30.448  139.084   9.5227  157.707   8.4528 -18.62280 12.73313 
1 1 1    9  -25   22 o  255.937   7.7688  755.875   45.528  778.587   64.288  733.022   64.487  258.940   10.854  251.120   11.230 7.819199 15.61823 
1 1 1    9  -25   23 o  199.830   7.0034  460.548   32.033  442.474   44.661  479.696   45.970  195.235   10.012  203.331   9.8919 -8.095993 14.07456 
1 1 1    9  -25   24 o  200.907   6.9815  465.677   32.106  416.947   44.976  516.310   45.845  189.331   10.402  210.989   9.5027 -21.65826 14.08934 
1 1 1    9  -25   25 o   74.052   9.8930   64.663   16.375   0.0000   0.0000   64.663   16.375  ?   ?    74.052   9.8930 0.000000 9.892975 
1 1 1    9  -25   26 o  166.600   6.6009  320.417   25.160  299.579   35.081  342.490   36.105  160.445   9.5815  171.684   9.2073 -11.23920 13.28832 
1 1 1    9  -25   27 o  236.277   7.5333  645.632   40.752  620.676   57.197  671.362   58.077  230.562   10.852  239.915   10.586 -9.353485 15.15993 
1 1 1    9  -25   28 f  227.552   10.726  605.211   55.796  605.211   55.796   0.0000   0.0000  227.552   10.726  ?   ?  0.000000 10.72620 
1 1 1    9  -25   29 f   52.050   9.4651   32.477   10.878   39.585   15.791   26.056   15.007   56.948   12.444   46.399   13.377 10.54901 18.26978 
1 1 1    9  -25   30 o   43.420   10.448   22.943   10.273   32.634   15.145   14.686   13.981   51.524   12.863   37.275   13.147 14.24896 18.39288 
1 1 1    9  -25   31 o  132.277   9.5286  205.824   28.701   0.0000   0.0000  205.824   28.701  ?   ?   132.277   9.5286 0.000000 9.528626 
1 1 1    9  -25   32 o   70.749   10.271   60.163   16.172   60.163   16.172   0.0000   0.0000   70.749   10.271  ?   ?  0.000000 10.27133 
1 1 1    9  -25   33 o  110.325   6.5978  142.021   16.610  139.374   23.037  144.888   23.972  108.326   9.3688  110.380   9.5680 -2.054451 13.39110 
1 1 1    9  -25   34 o  128.580   6.5583  193.154   19.267  189.858   26.715  196.727   27.815  126.284   9.2931  128.446   9.5138 -2.161613 13.29936 
1 1 1    9  -25   35 o   21.936   8.9540   2.4193   7.1176   4.9570   9.4664  -0.8813   10.796   26.380   10.480   24.096   10.478 2.284224 14.81923 
1 1 1    9  -25   36 o   26.838   11.076   3.6019   11.045   0.0000   0.0000   3.6019   11.045  ?   ?    26.838   11.076 0.000000 11.07604 
1 1 1    9  -25   37 o   80.230   10.486   79.732   18.826   79.732   18.826   0.0000   0.0000   80.230   10.486  ?   ?  0.000000 10.48648 
1 1 1    9  -25   38 o  166.761   9.9883  342.033   38.009  342.033   38.009   0.0000   0.0000  166.761   9.9883  ?   ?  0.000000 9.988341 
1 1 1    9  -25   39 o   29.901   10.247   10.587   8.4626   13.966   11.969   7.2089   11.967   34.176   12.153   29.363   11.743 4.813208 16.90019 
1 1 1    9  -25   40 o   47.317   8.8600   28.228   9.2575   32.730   13.822   24.567   12.466   49.231   12.287   42.728   12.152 6.503357 17.28112 
1 1 1    9  -25   41 o   30.908   11.862   10.312   11.793   10.312   11.793   0.0000   0.0000   30.908   11.862  ?   ?  0.000000 11.86212 
1 1 1    9  -25   42 o   21.199   9.5803  -3.1826   9.9322  -3.1826   9.9322   0.0000   0.0000   21.199   9.5803  ?   ?  0.000000 9.580332 
1 1 1    9  -24    0 o   79.047   6.4195   72.228   11.533   78.130   15.720   65.349   16.972   81.990   8.4860   74.648   10.183 7.341980 13.25528 
1 1 1    9  -24    1 o  193.402   6.9829  430.240   30.909  429.323   42.258  431.296   45.326  192.897   9.5863  193.248   10.268 -0.3506927 14.04750 
1 1 1    9  -24    2 o   96.925   6.3274  108.331   13.982  131.793   19.281   82.306   20.307  106.787   7.9328   83.838   10.818 22.94956 13.41474 
1 1 1    9  -24    3 o  320.540   9.0178  1182.85   66.199  1278.90   92.183  1080.56   95.126  332.739   12.105  305.493   13.617 27.24570 18.21994 
1 1 1    9  -24    4 o  139.038   6.3941  222.445   20.326  234.240   28.200  209.692   29.323  142.458   8.6760  134.651   9.5618 7.806488 12.91130 
1 1 1    9  -24    5 f  438.166   11.162  2214.01  112.024  2215.44  157.126  2212.54  159.757  437.016   15.709  436.636   15.987 0.3792725 22.41384 
1 1 1    9  -24    6 o  160.054   6.5218  294.664   23.879  286.250   32.982  303.934   34.618  157.475   9.1760  162.262   9.3462 -4.786514 13.09773 
1 1 1    9  -24    7 o  371.940   13.903  1601.37  118.340  1601.37  118.340   0.0000   0.0000  371.940   13.903  ?   ?  0.000000 13.90346 
1 1 1    9  -24    8 o  236.849   10.511  647.425   56.926  647.425   56.926   0.0000   0.0000  236.849   10.511  ?   ?  0.000000 10.51052 
1 1 1    9  -24    9 o  159.706   6.4429  293.379   23.540  300.301   33.085  286.283   33.500  161.319   8.9818  157.455   9.3226 3.863510 12.94544 
1 1 1    9  -24   10 o  203.945   6.9989  478.400   32.673  523.667   45.948  432.097   46.471  213.097   9.4290  193.379   10.522 19.71803 14.12890 
1 1 1    9  -24   11 o  322.949   8.8945  1200.89   65.787  1181.74   92.474  1220.52   93.611  319.625   12.646  324.846   12.594 -5.221771 17.84735 
1 1 1    9  -24   12 o  447.891   11.291  2315.30  115.841  2267.13  163.336  2364.06  164.315  441.616   16.161  451.064   15.916 -9.448608 22.68229 
1 1 1    9  -24   13 o  207.984   9.9893  499.488   47.489   0.0000   0.0000  499.488   47.489  ?   ?   207.984   9.9893 0.000000 9.989315 
1 1 1    9  -24   15 o  200.234   6.8566  461.326   31.427  444.204   44.136  478.935   44.759  196.077   9.8506  203.654   9.6144 -7.576721 13.76480 
1 1 1    9  -24   16 o  280.755   8.1364  907.855   52.312  900.971   73.675  914.853   74.289  279.010   11.544  281.153   11.551 -2.143097 16.33010 
1 1 1    9  -24   17 o  177.206   9.3358  362.936   37.791   0.0000   0.0000  362.936   37.791  ?   ?   177.206   9.3358 0.000000 9.335786 
1 1 1    9  -24   18 o  239.594   7.4753  661.134   41.008  722.082   57.846  599.557   58.144  249.920   10.117  227.472   11.184 22.44836 15.08155 
1 1 1    9  -24   19 o  171.858   6.5165  340.069   25.627  343.622   36.079  336.452   36.407  172.378   9.1629  170.534   9.3485 1.843826 13.09019 
1 1 1    9  -24   20 o  240.180   7.4789  664.729   41.128  706.736   58.111  622.568   58.217  247.087   10.282  231.715   10.991 15.37181 15.05044 
1 1 1    9  -24   21 o   56.506   9.2438   37.796   11.561   37.796   11.561   0.0000   0.0000   56.506   9.2438  ?   ?  0.000000 9.243763 
1 1 1    9  -24   22 o  175.146   9.3228  355.288   37.298  355.288   37.298   0.0000   0.0000  175.146   9.3228  ?   ?  0.000000 9.322809 
1 1 1    9  -24   23 o  301.434   8.5372  1049.44   58.934  1064.24   83.274  1034.59   83.417  302.428   12.035  298.105   12.232 4.322662 17.16040 
1 1 1    9  -24   24 o   94.128   9.6967  103.555   20.625   0.0000   0.0000  103.555   20.625  ?   ?    94.128   9.6967 0.000000 9.696703 
1 1 1    9  -24   25 o  295.090   8.4762  1006.51   57.280  819.047   80.414  1199.60   81.613  264.530   13.303  321.235   11.099 -56.70450 17.32516 
1 1 1    9  -24   26 o  355.176   13.754  1479.36  111.777   0.0000   0.0000  1479.36  111.777  ?   ?   355.176   13.754 0.000000 13.75410 
1 1 1    9  -24   27 o   93.882   9.9229  103.367   21.033   0.0000   0.0000  103.367   21.033  ?   ?    93.882   9.9229 0.000000 9.922923 
1 1 1    9  -24   28 o  118.089   6.1969  161.124   16.717  159.885   22.888  162.540   24.475  117.207   8.5777  118.067   9.1130 -0.8600616 12.51493 
1 1 1    9  -24   29 o  177.764   6.8648  365.300   27.923  351.354   39.097  379.818   39.891  173.548   9.8678  180.522   9.6748 -6.973465 13.81939 
1 1 1    9  -24   30 o  127.296   6.4622  187.550   18.796  196.817   26.643  178.367   26.522  129.831   9.0074  123.452   9.4432 6.378601 13.05020 
1 1 1    9  -24   31 o  109.431   6.5906  138.932   16.457  131.599   22.847  146.839   23.725  105.798   9.5217  111.852   9.3377 -6.053680 13.33625 
1 1 1    9  -24   32 o   80.343   7.0110   75.387   12.784   75.004   17.715   75.804   18.466   79.403   9.9501   79.715   10.349 -0.3124313 14.35654 
1 1 1    9  -24   33 o  139.581   9.3242  229.678   29.665  229.678   29.665   0.0000   0.0000  139.581   9.3242  ?   ?  0.000000 9.324240 
1 1 1    9  -24   34 o   48.385   8.4175   28.209   8.9979   30.443   13.136   26.235   12.350   49.461   11.759   45.932   11.699 3.529396 16.58689 
1 1 1    9  -24   35 o  165.321   6.7952  319.483   25.698  322.680   35.836  316.099   36.871  164.612   9.5373  162.661   9.9354 1.950684 13.77209 
1 1 1    9  -24   36 o   85.335   6.7784   85.744   13.151   72.944   18.021  100.327   19.236   77.257   10.442   91.322   9.3188 -14.06441 13.99587 
1 1 1    9  -24   37 o  131.241   9.6638  208.280   28.871   0.0000   0.0000  208.280   28.871  ?   ?   131.241   9.6638 0.000000 9.663783 
1 1 1    9  -24   38 o   69.585   7.2464   57.858   11.390   51.213   16.619   63.746   15.642   63.329   11.884   71.960   9.7314 -8.630566 15.35968 
1 1 1    9  -24   39 o   46.495   9.6022   27.246   9.8957   42.151   14.094   12.754   13.898   57.365   11.119   34.341   12.948 23.02363 17.06704 
1 1 1    9  -24   40 o   52.927   11.525   36.716   13.587   0.0000   0.0000   36.716   13.587  ?   ?    52.927   11.525 0.000000 11.52520 
1 1 1    9  -24   41 o   28.392   10.156   9.2418   8.3689   17.238   11.579   0.4938   12.110   36.407   11.982   25.398   11.070 11.00874 16.31276 
1 1 1    9  -24   42 o   16.704   7.7504  -5.1879   7.0980   5.3796   9.7334 -17.1908   10.373   26.083   10.535   16.796   8.2014 9.286827 13.35129 
1 1 1    9  -24   43 o   45.496   12.616   29.098   13.616   29.098   13.616   0.0000   0.0000   45.496   12.616  ?   ?  0.000000 12.61572 
1 1 1    9  -24   44 o   34.237   12.212   15.694   12.092   15.694   12.092   0.0000   0.0000   34.237   12.212  ?   ?  0.000000 12.21177 
1 1 1    9  -23    0 o  135.413   9.6403  212.029   29.730   0.0000   0.0000  212.029   29.730  ?   ?   135.413   9.6403 0.000000 9.640265 
1 1 1    9  -23    1 o  338.802   9.3406  1321.27   72.478  1358.21  100.565  1281.33  104.549  342.878   12.817  332.825   13.732 10.05325 18.78400 
1 1 1    9  -23    2 f  324.351   9.0734  1210.69   67.400  1262.77   93.600  1154.61   97.133  330.700   12.368  315.988   13.440 14.71127 18.26469 
1 1 1    9  -23    3 o  605.395   14.614  4235.61  202.813  4274.74  285.048  4195.49  288.628  605.429   20.568  599.549   21.032 5.879578 29.41756 
1 1 1    9  -23    4 o  366.072   9.8000  1542.78   82.168  1595.62  114.823  1487.31  117.635  371.570   13.502  358.530   14.341 13.03943 19.69738 
1 1 1    9  -23    5 o  405.863   10.589  1897.46   98.439  2050.59  137.961  1738.63  140.502  421.087   14.313  387.298   15.858 33.78964 21.36199 
1 1 1    9  -23    6 o  270.746   8.0345  843.030   49.813  817.795   69.394  869.856   71.547  266.208   11.397  274.567   11.392 -8.358429 16.11432 
1 1 1    9  -23    7 o  240.263   7.5422  663.767   41.490  699.541   58.048  626.403   59.324  246.327   10.302  232.954   11.141 13.37367 15.17427 
1 1 1    9  -23    8 o   71.188   9.1698   59.232   14.617   59.232   14.617   0.0000   0.0000   71.188   9.1698  ?   ?  0.000000 9.169768 
1 1 1    9  -23    9 o  393.398   14.463  1790.99  130.212  1790.99  130.212   0.0000   0.0000  393.398   14.463  ?   ?  0.000000 14.46304 
1 1 1    9  -23   10 o  435.742   11.034  2188.51  110.129  2110.45  155.062  2267.95  156.439  426.625   15.882  442.414   15.448 -15.78867 22.15647 
1 1 1    9  -23   11 o  266.617   7.9081  817.634   48.281  831.766   67.767  803.065   68.805  268.473   11.034  263.731   11.407 4.741852 15.87093 
1 1 1    9  -23   12 o  276.858   8.0535  881.789   51.060  817.545   71.746  947.721   72.682  266.011   11.795  286.572   11.084 -20.56174 16.18563 
1 1 1    9  -23   13 o  277.240   11.400  887.619   72.300  887.619   72.300   0.0000   0.0000  277.240   11.400  ?   ?  0.000000 11.40020 
1 1 1    9  -23   14 o  116.221   8.4438  156.153   22.344   0.0000   0.0000  156.153   22.344  ?   ?   116.221   8.4438 0.000000 8.443829 
1 1 1    9  -23   15 o  405.936   14.911  1911.94  138.522   0.0000   0.0000  1911.94  138.522  ?   ?   405.936   14.911 0.000000 14.91082 
1 1 1    9  -23   16 o   92.621   8.4462   99.504   17.737   0.0000   0.0000   99.504   17.737  ?   ?    92.621   8.4462 0.000000 8.446194 
1 1 1    9  -23   17 o   76.376   5.8628   67.381   10.187   73.192   14.480   61.687   14.333   79.363   8.0709   72.686   8.7797 6.676956 11.92572 
1 1 1    9  -23   18 o   65.934   6.0973   50.364   9.1117   62.282   12.770   38.005   13.005   73.181   7.7287   56.521   10.420 16.66052 12.97382 
1 1 1    9  -23   19 o  260.085   7.7832  779.052   46.354  811.510   65.375  746.236   65.735  264.879   10.789  253.867   11.324 11.01178 15.64041 
1 1 1    9  -23   20 o   85.514   5.7797   84.393   11.264   97.744   15.878   70.867   15.981   91.851   7.6087   77.884   9.1237 13.96642 11.87999 
1 1 1    9  -23   21 o  279.623   8.1194  901.354   51.992  871.333   73.288  931.770   73.769  274.084   11.691  283.535   11.372 -9.451080 16.30974 
1 1 1    9  -23   22 o  124.227   8.4586  178.707   23.945  178.707   23.945   0.0000   0.0000  124.227   8.4586  ?   ?  0.000000 8.458604 
1 1 1    9  -23   23 o   73.326   8.6940   62.879   14.330   62.879   14.330   0.0000   0.0000   73.326   8.6940  ?   ?  0.000000 8.693988 
1 1 1    9  -23   24 o  160.901   6.4112  298.331   23.601  289.223   33.217  307.616   33.538  157.973   9.2124  162.973   9.0118 -4.999695 12.88724 
1 1 1    9  -23   25 o  187.721   6.7488  406.232   28.996  399.982   40.860  412.573   41.154  185.723   9.6298  188.650   9.5471 -2.926239 13.56025 
1 1 1    9  -23   26 o  224.802   7.3576  583.115   37.866  494.389   52.840  676.781   54.291  206.047   11.229  241.592   9.8232 -35.54501 14.91932 
1 1 1    9  -23   27 o  354.606   13.736  1474.05  111.455   0.0000   0.0000  1474.05  111.455  ?   ?   354.606   13.736 0.000000 13.73650 
1 1 1    9  -23   28 o  125.841   9.4375  184.507   27.027   0.0000   0.0000  184.507   27.027  ?   ?   125.841   9.4375 0.000000 9.437532 
1 1 1    9  -23   29 o  143.067   6.4878  236.438   21.223  208.034   29.062  268.894   31.066  133.559   9.5550  152.077   8.9504 -18.51801 13.09223 
1 1 1    9  -23   30 o   81.198   7.3023   76.771   13.448   75.037   19.396   78.375   18.661   79.503   10.931   81.453   10.218 -1.949997 14.96324 
1 1 1    9  -23   31 o  138.910   6.6307  223.347   21.054  231.887   29.271  214.191   30.307  140.948   9.1076  135.234   9.8431 5.713745 13.41028 
1 1 1    9  -23   32 o  137.202   6.5026  218.061   20.394  229.237   28.895  206.968   28.789  140.004   9.0515  132.860   9.5153 7.143250 13.13280 
1 1 1    9  -23   33 o   95.399   6.5494  105.855   14.237  106.587   20.388  105.159   19.889   94.983   9.4901   94.391   9.3125 0.5924454 13.29601 
1 1 1    9  -23   34 o  100.014   9.9065  118.891   22.415  118.891   22.415   0.0000   0.0000  100.014   9.9065  ?   ?  0.000000 9.906528 
1 1 1    9  -23   35 o   63.614   7.6180   47.940   10.889   49.559   16.447   46.676   14.529   63.382   11.752   61.846   10.631 1.535324 15.84669 
1 1 1    9  -23   36 o  127.471   6.6781  190.077   19.447  214.128   27.422  165.743   27.583  134.259   8.9609  117.347   10.360 16.91136 13.69739 
1 1 1    9  -23   37 o   16.594   8.0537 -15.6293   9.5934 -15.6293   9.5934   0.0000   0.0000   16.594   8.0537  ?   ?  0.000000 8.053708 
1 1 1    9  -23   38 o  109.392   9.4032  144.782   23.352   0.0000   0.0000  144.782   23.352  ?   ?   109.392   9.4032 0.000000 9.403221 
1 1 1    9  -23   39 o   37.341   12.497   17.179   12.583   0.0000   0.0000   17.179   12.583  ?   ?    37.341   12.497 0.000000 12.49699 
1 1 1    9  -23   40 o   76.276   6.7739   69.461   11.722   71.751   16.264   66.985   16.909   76.102   9.5308   72.997   10.398 3.105415 14.10526 
1 1 1    9  -23   41 o   21.758   9.1652   1.6098   7.7929 -16.5567   10.793   21.392   11.263   17.576   8.5330   40.279   11.581 -22.70292 14.38529 
1 1 1    9  -23   42 o   56.995   8.3568   40.409   10.595   46.408   14.653   33.839   15.336   59.460   11.160   49.342   13.271 10.11838 17.33958 
1 1 1    9  -23   43 o   26.595   9.8724   7.6545   8.0147   13.898   11.166   1.0192   11.511   33.298   11.749   24.956   10.836 8.342051 15.98274 
1 1 1    9  -23   44 o   36.240   12.474   17.755   12.544   17.755   12.544   0.0000   0.0000   36.240   12.474  ?   ?  0.000000 12.47377 
1 1 1    9  -23   45 f   32.238   12.297   12.949   12.621   12.949   12.621   0.0000   0.0000   32.238   12.297  ?   ?  0.000000 12.29663 
1 1 1    9  -22    0 o  171.517   10.026  339.547   39.252   0.0000   0.0000  339.547   39.252  ?   ?   171.517   10.026 0.000000 10.02645 
1 1 1    9  -22    1 o  466.809   16.944  2525.71  181.020   0.0000   0.0000  2525.71  181.020  ?   ?   466.809   16.944 0.000000 16.94368 
1 1 1    9  -22    2 o  139.763   9.4005  225.573   29.944   0.0000   0.0000  225.573   29.944  ?   ?   139.763   9.4005 0.000000 9.400494 
1 1 1    9  -22    3 o   88.659   6.1321   90.640   12.387   97.867   16.830   82.098   18.296   91.953   8.0654   83.951   9.6842 8.002686 12.60298 
1 1 1    9  -22    4 o  336.622   9.2890  1303.47   71.614  1427.53   99.950  1172.60  102.658  351.807   12.412  318.511   14.094 33.29630 18.78092 
1 1 1    9  -22    5 o  109.440   6.2186  137.899   15.538  145.614   21.217  128.976   22.817  112.282   8.3014  105.495   9.5378 6.786201 12.64443 
1 1 1    9  -22    6 o  356.826   9.5835  1464.81   78.322  1532.62  109.708  1394.33  111.853  364.412   13.154  347.386   14.075 17.02628 19.26452 
1 1 1    9  -22    7 o  279.272   8.1526  896.668   52.139  906.511   72.957  886.394   74.539  280.406   11.373  277.216   11.756 3.189301 16.35691 
1 1 1    9  -22    8 f  416.408   10.731  1996.36  102.348  2183.77  143.952  1804.79  145.544  434.749   14.464  394.796   16.115 39.95267 21.65417 
1 1 1    9  -22    9 o  176.411   9.1703  358.682   36.959  358.682   36.959   0.0000   0.0000  176.411   9.1703  ?   ?  0.000000 9.170334 
1 1 1    9  -22   10 o   38.698   9.5772   17.902   8.4498   17.902   8.4498   0.0000   0.0000   38.698   9.5772  ?   ?  0.000000 9.577172 
1 1 1    9  -22   11 o  285.345   11.571  939.269   75.534  939.269   75.534   0.0000   0.0000  285.345   11.571  ?   ?  0.000000 11.57118 
1 1 1    9  -22   12 o   20.971   8.3556   2.5209   6.0355   2.5209   6.0355   0.0000   0.0000   20.971   8.3556  ?   ?  0.000000 8.355564 
1 1 1    9  -22   13 o  234.035   7.3564  629.757   39.419  669.260   55.448  589.393   56.050  240.953   10.060  225.985   10.851 14.96851 14.79709 
1 1 1    9  -22   14 o  105.047   5.8455  127.053   14.021  114.034   19.457  141.118   20.224   99.219   8.6403  110.521   8.0370 -11.30283 11.80032 
1 1 1    9  -22   15 o  486.534   17.208  2751.40  191.633   0.0000   0.0000  2751.40  191.633  ?   ?   486.534   17.208 0.000000 17.20845 
1 1 1    9  -22   16 o  466.880   16.636  2533.16  177.775   0.0000   0.0000  2533.16  177.775  ?   ?   466.880   16.636 0.000000 16.63643 
1 1 1    9  -22   17 o  135.840   8.6012  213.105   26.647  213.105   26.647   0.0000   0.0000  135.840   8.6012  ?   ?  0.000000 8.601170 
1 1 1    9  -22   18 o  148.153   6.1996  252.524   21.009  247.314   29.434  257.935   29.997  146.335   8.8150  149.457   8.7940 -3.122681 12.45139 
1 1 1    9  -22   19 o  269.382   7.9420  835.385   48.992  881.420   69.098  788.848   69.473  276.183   10.935  261.112   11.635 15.07083 15.96751 
1 1 1    9  -22   20 o  174.392   6.5105  349.968   25.982  380.149   36.711  319.675   36.779  181.473   8.8510  166.254   9.6920 15.21922 13.12534 
1 1 1    9  -22   21 f  161.864   6.3841  301.579   23.643  316.502   33.303  286.414   33.570  165.518   8.8085  157.351   9.3486 8.167603 12.84469 
1 1 1    9  -22   22 o  151.137   6.2470  262.994   21.598  265.282   30.317  260.636   30.775  151.469   8.7685  150.100   8.9849 1.369263 12.55445 
1 1 1    9  -22   23 o  192.661   9.5552  429.500   42.070  429.500   42.070   0.0000   0.0000  192.661   9.5552  ?   ?  0.000000 9.555185 
1 1 1    9  -22   24 o  201.551   9.7919  470.437   45.108  470.437   45.108   0.0000   0.0000  201.551   9.7919  ?   ?  0.000000 9.791930 
1 1 1    9  -22   25 o   68.100   6.1932   53.776   9.5629   67.325   13.426   39.822   13.624   76.038   7.8131   57.754   10.684 18.28418 13.23588 
1 1 1    9  -22   26 o  226.456   7.2998  591.432   37.847  590.293   53.317  592.589   53.732  225.546   10.339  225.968   10.400 -0.4228668 14.66521 
1 1 1    9  -22   27 o   38.687   8.6050   17.959   7.4344   14.616   8.8173   26.181   13.827   35.195   10.285   46.638   12.626 -11.44241 16.28472 
1 1 1    9  -22   28 o   98.342   9.6755  113.057   21.531   0.0000   0.0000  113.057   21.531  ?   ?    98.342   9.6755 0.000000 9.675460 
1 1 1    9  -22   29 o  127.551   9.4347  189.513   27.392   0.0000   0.0000  189.513   27.392  ?   ?   127.551   9.4347 0.000000 9.434746 
1 1 1    9  -22   30 o  162.012   6.6158  303.155   24.520  259.621   33.843  351.255   35.574  149.175   9.9532  173.883   8.9545 -24.70775 13.38840 
1 1 1    9  -22   31 o  129.611   6.3959  194.192   18.945  171.331   25.822  220.845   27.881  121.120   9.3726  137.722   8.8783 -16.60215 12.91008 
1 1 1    9  -22   32 o  115.487   6.4250  154.438   16.943  158.296   24.082  150.657   23.842  116.341   9.1017  113.446   9.2478 2.895432 12.97545 
1 1 1    9  -22   33 o   86.833   6.8914   87.787   13.606   93.227   20.112   83.197   18.475   88.749   10.063   83.851   9.7954 4.898293 14.04295 
1 1 1    9  -22   34 o   55.036   8.4868   36.100   10.364   55.693   15.884   21.576   13.676   68.070   10.518   42.350   12.914 25.71997 16.65528 
1 1 1    9  -22   35 o   89.231   10.113   95.083   20.323   95.083   20.323   0.0000   0.0000   89.231   10.113  ?   ?  0.000000 10.11311 
1 1 1    9  -22   36 o   58.894   11.103   42.686   14.440   42.686   14.440   0.0000   0.0000   58.894   11.103  ?   ?  0.000000 11.10271 
1 1 1    9  -22   37 o   90.755   9.3718   98.779   19.218   98.779   19.218   0.0000   0.0000   90.755   9.3718  ?   ?  0.000000 9.371817 
1 1 1    9  -22   38 o   41.227   11.627   21.407   11.462   0.0000   0.0000   21.407   11.462  ?   ?    41.227   11.627 0.000000 11.62708 
1 1 1    9  -22   39 o   75.290   10.663   70.290   17.890   0.0000   0.0000   70.290   17.890  ?   ?    75.290   10.663 0.000000 10.66349 
1 1 1    9  -22   40 o   31.807   9.8622   12.439   7.9349   8.4666   12.122   15.418   10.496   30.587   11.947   35.280   11.394 -4.692629 16.50985 
1 1 1    9  -22   41 o  104.481   6.6226  129.863   15.781  139.125   21.527  119.106   23.201  106.636   8.8869   97.371   10.563 9.265144 13.80403 
1 1 1    9  -22   42 o   52.967   9.1477   35.324   10.706   44.004   14.101   23.511   16.450   58.204   10.970   41.751   14.287 16.45324 18.01311 
1 1 1    9  -22   43 o   24.283   9.5384   5.1213   7.7627  -0.4422   10.814   11.036   11.150   23.625   10.375   31.178   11.631 -7.552744 15.58559 
1 1 1    9  -22   44 o   53.485   12.455   39.505   14.986   39.505   14.986   0.0000   0.0000   53.485   12.455  ?   ?  0.000000 12.45541 
1 1 1    9  -22   45 f   23.698   10.548  -0.9123   11.545  -0.9123   11.545   0.0000   0.0000   23.698   10.548  ?   ?  0.000000 10.54761 
1 1 1    9  -22   46 o   54.112   11.439   40.801   13.745   40.801   13.745   0.0000   0.0000   54.112   11.439  ?   ?  0.000000 11.43872 
1 1 1    9  -21    0 o  349.091   9.4454  1401.63   75.520  1324.20  104.728  1485.51  109.003  338.692   13.515  358.803   13.275 -20.11099 18.94440 
1 1 1    9  -21    1 o  483.329   17.388  2704.74  192.350   0.0000   0.0000  2704.74  192.350  ?   ?   483.329   17.388 0.000000 17.38833 
1 1 1    9  -21    2 o  214.207   10.617  528.906   51.973   0.0000   0.0000  528.906   51.973  ?   ?   214.207   10.617 0.000000 10.61697 
1 1 1    9  -21    3 o  329.080   13.129  1249.19   98.848   0.0000   0.0000  1249.19   98.848  ?   ?   329.080   13.129 0.000000 13.12922 
1 1 1    9  -21    4 o  498.159   12.198  2856.06  139.297  2574.84  195.345  3146.99  198.689  471.513   18.106  521.750   16.633 -50.23709 24.58598 
1 1 1    9  -21    5 o  207.429   7.0711  494.421   33.575  505.706   46.626  482.266   48.389  209.553   9.7324  204.564   10.352 4.989044 14.20868 
1 1 1    9  -21    6 o  276.162   8.0982  876.469   51.214  868.819   71.408  884.572   73.491  274.604   11.368  277.057   11.596 -2.453613 16.23906 
1 1 1    9  -21    7 o  381.287   10.103  1672.16   88.232  1949.50  123.958  1387.35  125.616  411.233   13.166  346.365   15.862 64.86777 20.61434 
1 1 1    9  -21    8 o  288.966   8.2882  959.711   54.848  974.226   76.751  944.563   78.407  290.778   11.537  286.252   11.975 4.526123 16.62815 
1 1 1    9  -21    9 f  206.173   6.9296  488.440   32.706  453.919   45.542  525.204   46.998  198.466   10.042  213.562   9.6245 -15.09624 13.90968 
1 1 1    9  -21   10 o  191.771   6.7721  422.623   29.725  492.515   41.627  349.904   42.460  206.870   8.7977  174.105   10.690 32.76488 13.84459 
1 1 1    9  -21   11 o   61.755   8.2862   44.584   11.435   44.584   11.435   0.0000   0.0000   61.755   8.2862  ?   ?  0.000000 8.286236 
1 1 1    9  -21   12 o  335.951   12.852  1302.30   98.800  1302.30   98.800   0.0000   0.0000  335.951   12.852  ?   ?  0.000000 12.85242 
1 1 1    9  -21   13 o  426.762   10.852  2097.08  106.081  2173.59  149.580  2019.66  150.467  433.576   15.072  417.758   15.740 15.81815 21.79226 
1 1 1    9  -21   14 o   68.676   8.4152   55.000   12.972   0.0000   0.0000   55.000   12.972  ?   ?    68.676   8.4152 0.000000 8.415242 
1 1 1    9  -21   15 o  262.141   7.7957  790.140   46.796  791.039   65.862  789.223   66.501  261.884   10.995  261.565   11.116 0.3192749 15.63486 
1 1 1    9  -21   16 o  339.837   9.1710  1329.17   71.383  1352.98  100.641  1305.06  101.262  342.204   12.852  336.013   13.171 6.190247 18.40260 
1 1 1    9  -21   17 o  208.045   9.9256  499.324   47.202   0.0000   0.0000  499.324   47.202  ?   ?   208.045   9.9256 0.000000 9.925566 
1 1 1    9  -21   18 o  203.014   9.7936  475.569   45.445   0.0000   0.0000  475.569   45.445  ?   ?   203.014   9.7936 0.000000 9.793555 
1 1 1    9  -21   19 o  411.121   10.552  1949.15   99.372  2005.17  140.291  1892.75  140.776  415.800   14.741  403.801   15.235 11.99945 21.19921 
1 1 1    9  -21   20 o   74.155   5.9532   63.552   10.035   69.258   14.153   57.782   14.232   77.177   8.1208   70.279   9.0427 6.897652 12.15392 
1 1 1    9  -21   21 o  248.136   7.5783  708.717   43.058  699.104   60.699  718.455   61.090  245.916   10.793  249.318   10.713 -3.402145 15.20765 
1 1 1    9  -21   22 o  156.479   6.3137  281.822   22.602  289.157   31.828  274.359   32.102  158.202   8.8108  154.042   9.1316 4.159668 12.68925 
1 1 1    9  -21   23 o  137.336   6.0743  217.161   19.077  215.065   26.837  219.303   27.122  136.360   8.6293  137.701   8.6354 -1.341171 12.20801 
1 1 1    9  -21   24 o  166.577   6.4458  319.524   24.568  334.546   34.600  304.249   34.890  170.104   8.9039  162.110   9.4291 7.994110 12.96873 
1 1 1    9  -21   25 o  179.805   9.3760  374.236   38.514  374.236   38.514   0.0000   0.0000  179.805   9.3760  ?   ?  0.000000 9.376008 
1 1 1    9  -21   26 o  109.533   5.9461  138.351   14.875  147.355   20.777  128.885   21.305  112.771   8.0906  105.301   8.9091 7.470222 12.03451 
1 1 1    9  -21   27 o   88.349   5.9963   90.185   12.073   87.299   16.948   93.159   17.201   86.538   8.6591   89.451   8.4900 -2.912849 12.12688 
1 1 1    9  -21   28 o  210.890   7.1431  513.012   34.484  455.522   48.101  573.800   49.462  197.935   10.640  222.463   9.7221 -24.52885 14.41267 
1 1 1    9  -21   29 o  142.505   9.4408  236.084   30.668   0.0000   0.0000  236.084   30.668  ?   ?   142.505   9.4408 0.000000 9.440839 
1 1 1    9  -21   30 o  195.220   10.084  443.439   44.975   0.0000   0.0000  443.439   44.975  ?   ?   195.220   10.084 0.000000 10.08370 
1 1 1    9  -21   31 o  102.732   6.4165  122.121   15.036  104.191   20.138  144.708   22.603   94.312   9.4411  111.407   8.9246 -17.09501 12.99166 
1 1 1    9  -21   32 o   96.716   6.3662  108.332   14.036   92.280   18.574  129.708   21.433   88.688   9.2723  105.374   8.9575 -16.68584 12.89232 
1 1 1    9  -21   33 o   88.993   6.8092   92.047   13.786   95.228   20.402   89.374   18.702   89.808   10.084   87.111   9.5198 2.697083 13.86748 
1 1 1    9  -21   34 o  118.823   6.5678  163.772   17.821  172.057   25.731  156.135   24.705  121.083   9.3421  115.286   9.4301 5.796989 13.27411 
1 1 1    9  -21   35 o  150.314   9.3587  265.644   32.089  265.644   32.089   0.0000   0.0000  150.314   9.3587  ?   ?  0.000000 9.358693 
1 1 1    9  -21   36 o  117.753   9.5540  164.367   25.569  164.367   25.569   0.0000   0.0000  117.753   9.5540  ?   ?  0.000000 9.554035 
1 1 1    9  -21   38 o   31.116   9.6065   11.593   7.5381   15.361   10.706   7.8884   10.616   35.791   11.503   29.559   11.277 6.231407 16.10854 
1 1 1    9  -21   39 o   39.152   10.075   19.166   9.0953   27.472   12.828   10.769   12.898   46.412   11.977   33.010   12.468 13.40257 17.28828 
1 1 1    9  -21   40 o   71.401   11.099   63.874   17.577   0.0000   0.0000   63.874   17.577  ?   ?    71.401   11.099 0.000000 11.09871 
1 1 1    9  -21   41 o   89.491   11.005  100.724   22.102   0.0000   0.0000  100.724   22.102  ?   ?    89.491   11.005 0.000000 11.00502 
1 1 1    9  -21   42 o   36.217   10.582   16.852   9.3353   24.046   12.215   6.7506   14.475   42.624   11.997   30.788   12.690 11.83653 17.46322 
1 1 1    9  -21   43 o   43.215   11.910   25.074   12.177   6.1027   20.723   35.078   15.048   33.884   14.626   50.596   12.928 -16.71241 19.52040 
1 1 1    9  -21   44 o   13.610   6.7030 -14.7481   7.4075 -29.2117   9.6918   5.5699   11.487   13.435   6.7725   27.586   11.331 -14.15073 13.20041 
1 1 1    9  -21   45 o   19.661   8.6420  -0.7062   7.5192  -3.5988   9.1800   5.1906   13.107   20.107   9.1362   28.257   11.894 -8.149916 14.99755 
1 1 1    9  -21   46 o   61.045   11.840   51.682   15.971   51.682   15.971   0.0000   0.0000   61.045   11.840  ?   ?  0.000000 11.83974 
1 1 1    9  -21   47 o   55.166   12.344   43.723   15.220   43.723   15.220   0.0000   0.0000   55.166   12.344  ?   ?  0.000000 12.34367 
1 1 1    9  -20    0 o  185.758   6.8286  396.518   29.029  347.897   39.494  453.661   42.815  173.715   9.9589  198.497   9.4360 -24.78162 13.71928 
1 1 1    9  -20    1 o  330.892   9.1468  1258.50   69.316  1227.52   96.100  1292.10  100.077  326.343   12.871  334.803   13.064 -8.459808 18.33923 
1 1 1    9  -20    2 o  555.451   13.449  3551.39  171.249  3395.89  240.194  3712.15  244.222  541.589   19.377  566.431   18.834 -24.84174 27.02223 
1 1 1    9  -20    3 o  239.290   11.055  659.543   60.478   0.0000   0.0000  659.543   60.478  ?   ?   239.290   11.055 0.000000 11.05466 
1 1 1    9  -20    4 o   95.947   8.8607  106.601   19.269   0.0000   0.0000  106.601   19.269  ?   ?    95.947   8.8607 0.000000 8.860662 
1 1 1    9  -20    5 o  309.075   8.7194  1097.66   61.718  1157.26   86.085  1034.62   88.532  317.035   11.866  299.613   12.920 17.42139 17.54187 
1 1 1    9  -20    6 o  400.528   10.373  1844.37   95.160  1858.37  133.389  1829.86  135.795  401.467   14.517  398.309   14.898 3.157806 20.80157 
1 1 1    9  -20    7 o  230.939   7.3278  612.654   38.745  582.605   53.875  644.844   55.762  224.937   10.477  236.688   10.302 -11.75165 14.69293 
1 1 1    9  -20    8 o  234.750   7.3434  633.037   39.470  547.325   54.988  724.133   56.689  217.943   11.042  250.880   9.8760 -32.93698 14.81411 
1 1 1    9  -20    9 o  516.649   12.670  3070.91  150.060  3190.77  211.346  2949.04  213.099  525.454   17.570  504.924   18.441 20.52991 25.47109 
1 1 1    9  -20   10 o  309.897   12.140  1106.34   86.080  1106.34   86.080   0.0000   0.0000  309.897   12.140  ?   ?  0.000000 12.14017 
1 1 1    9  -20   11 o   45.358   6.7693   24.127   6.8236   32.390   9.4131   14.976   9.9058   52.509   8.0784   36.052   10.990 16.45663 13.64003 
1 1 1    9  -20   12 o  161.142   8.8887  299.156   32.708  299.156   32.708   0.0000   0.0000  161.142   8.8887  ?   ?  0.000000 8.888656 
1 1 1    9  -20   14 o  451.402   11.329  2345.97  117.140  2398.03  165.236  2293.37  166.090  455.427   15.851  445.254   16.299 10.17227 22.73570 
1 1 1    9  -20   15 o  247.528   7.5503  704.221   42.794  707.505   60.180  700.863   60.864  247.775   10.620  246.585   10.793 1.189758 15.14157 
1 1 1    9  -20   16 o   96.520   5.8031  107.292   12.781  100.028   18.051  114.595   18.099   92.909   8.5718   99.560   7.9972 -6.651527 11.72309 
1 1 1    9  -20   17 o  294.927   8.3525  1000.37   56.415  1046.00   79.549  954.205   80.019  301.127   11.545  287.487   12.169 13.63919 16.77409 
1 1 1    9  -20   18 o   87.517   8.4314   88.851   16.707   0.0000   0.0000   88.851   16.707  ?   ?    87.517   8.4314 0.000000 8.431418 
1 1 1    9  -20   19 o  136.773   8.6389  215.965   26.948   0.0000   0.0000  215.965   26.948  ?   ?   136.773   8.6389 0.000000 8.638885 
1 1 1    9  -20   20 o  353.112   9.4225  1436.15   76.206  1478.03  107.575  1393.97  107.968  357.411   13.152  346.973   13.600 10.43860 18.91915 
1 1 1    9  -20   21 o  137.326   6.1044  216.992   19.169  199.976   26.955  234.402   27.267  131.512   8.9950  142.506   8.3834 -10.99365 12.29598 
1 1 1    9  -20   22 o  268.822   7.9122  831.883   48.707  817.838   68.737  846.047   69.028  265.950   11.300  270.535   11.154 -4.585632 15.87786 
1 1 1    9  -20   23 o  263.658   7.8345  800.484   47.301  796.156   66.630  804.881   67.160  262.336   11.104  263.766   11.132 -1.430084 15.72342 
1 1 1    9  -20   24 o   44.014   6.7439   22.784   6.5881   29.729   9.5783   16.548   9.0759   50.098   8.6529   37.296   10.284 12.80225 13.43977 
1 1 1    9  -20   25 o  233.975   7.3684  630.635   39.473  600.094   55.546  661.794   56.104  227.606   10.675  239.139   10.258 -11.53264 14.80494 
1 1 1    9  -20   26 o  405.362   14.945  1920.10  138.641  1920.10  138.641   0.0000   0.0000  405.362   14.945  ?   ?  0.000000 14.94485 
1 1 1    9  -20   27 o  168.450   9.1388  328.585   35.159  328.585   35.159   0.0000   0.0000  168.450   9.1388  ?   ?  0.000000 9.138844 
1 1 1    9  -20   28 f  115.138   6.0025  152.885   15.789  160.131   22.348  145.665   22.309  117.515   8.3500  111.986   8.7596 5.528488 12.10182 
1 1 1    9  -20   29 o  160.399   6.5711  296.691   24.111  245.202   33.196  354.184   35.079  145.179   10.036  174.881   8.7779 -29.70236 13.33332 
1 1 1    9  -20   30 o  241.943   7.5813  675.935   41.997  597.031   58.896  757.562   59.903  226.311   11.389  255.383   10.253 -29.07283 15.32392 
1 1 1    9  -20   31 o  185.586   9.9328  400.734   42.105   0.0000   0.0000  400.734   42.105  ?   ?   185.586   9.9328 0.000000 9.932837 
1 1 1    9  -20   32 o   67.462   6.9582   53.061   10.607   48.788   13.707   59.441   16.747   64.151   9.6162   70.706   10.663 -6.555283 14.35882 
1 1 1    9  -20   33 o   73.148   6.8846   62.312   11.409   43.231   14.879   89.537   17.773   59.906   11.248   87.393   8.9997 -27.48703 14.40488 
1 1 1    9  -20   34 o  149.223   9.3199  260.254   31.723  260.254   31.723   0.0000   0.0000  149.223   9.3199  ?   ?  0.000000 9.319949 
1 1 1    9  -20   35 o  123.836   6.6734  177.982   18.875  163.092   26.687  192.886   26.699  117.614   9.9924  128.251   9.1411 -10.63706 13.54280 
1 1 1    9  -20   36 o  152.671   6.7481  270.905   23.559  239.459   33.142  303.027   33.496  142.235   10.232  160.580   9.1370 -18.34497 13.71815 
1 1 1    9  -20   37 o  153.005   9.5952  277.387   33.486  277.387   33.486   0.0000   0.0000  153.005   9.5952  ?   ?  0.000000 9.595218 
1 1 1    9  -20   38 o   30.025   11.868   6.7630   12.085   6.7630   12.085   0.0000   0.0000   30.025   11.868  ?   ?  0.000000 11.86805 
1 1 1    9  -20   39 o   63.878   7.4383   48.562   10.689   52.889   14.390   43.235   15.966   65.844   9.8340   58.456   12.304 7.388073 15.75109 
1 1 1    9  -20   40 o   24.510   9.8706   3.8524   8.5162   13.924   10.924 -11.7514   13.597   34.370   11.645   22.492   10.532 11.87719 15.70118 
1 1 1    9  -20   41 o  115.292   9.8005  162.572   25.658   0.0000   0.0000  162.572   25.658  ?   ?   115.292   9.8005 0.000000 9.800520 
1 1 1    9  -20   43 o   39.108   12.211   20.136   12.141   21.481   21.052   19.465   14.862   41.416   15.861   38.850   13.566 2.566593 20.87097 
1 1 1    9  -20   44 o   74.380   7.3649   67.269   12.393   75.477   16.259   55.885   19.147   77.539   9.3344   63.618   13.544 13.92113 16.44925 
1 1 1    9  -20   45 o   62.798   8.3962   49.241   11.785   57.660   15.701   38.379   17.834   66.470   10.664   51.331   14.513 15.13926 18.00975 
1 1 1    9  -20   46 o   54.263   9.2785   38.079   11.128   45.109   14.777   28.872   16.912   57.413   11.627   43.953   14.481 13.46004 18.57100 
1 1 1    9  -20   47 o   20.866   9.2619  -0.9178   8.8408  -0.9178   8.8408   0.0000   0.0000   20.866   9.2619  ?   ?  0.000000 9.261892 
1 1 1    9  -20   48 o   36.590   12.596   19.156   12.793   19.156   12.793   0.0000   0.0000   36.590   12.596  ?   ?  0.000000 12.59642 
1 1 1    9  -19    0 o  698.151   16.532  5618.58  264.591  5577.25  371.970  5660.93  376.445  693.221   23.440  698.368   23.547 -5.147400 33.22525 
1 1 1    9  -19    1 o  459.026   11.571  2423.05  121.667  2382.50  170.004  2465.62  174.199  454.428   16.346  462.275   16.464 -7.846985 23.20019 
1 1 1    9  -19    2 o  181.817   6.7986  379.772   28.287  376.008   38.649  384.115   41.513  180.729   9.3603  182.621   9.9535 -1.892258 13.66338 
1 1 1    9  -19    3 o  283.773   8.2760  924.959   53.781  901.015   74.601  950.869   77.604  279.783   11.657  287.417   11.803 -7.634155 16.58893 
1 1 1    9  -19    4 f  340.218   13.345  1332.96  103.880   0.0000   0.0000  1332.96  103.880  ?   ?   340.218   13.345 0.000000 13.34500 
1 1 1    9  -19    5 o  315.025   12.642  1142.52   91.112   0.0000   0.0000  1142.52   91.112  ?   ?   315.025   12.642 0.000000 12.64196 
1 1 1    9  -19    6 o  963.208   31.884 10833.60  703.063   0.0000   0.0000 10833.60  703.063  ?   ?   963.208   31.884 0.000000 31.88407 
1 1 1    9  -19    7 o  569.928   13.785  3735.54  180.104  3856.56  253.520  3612.23  255.906  577.882   19.164  559.069   19.999 18.81293 27.69865 
1 1 1    9  -19    8 o  772.807   18.013  6885.28  319.129  6665.87  450.254  7106.77  452.385  757.617   25.963  782.573   25.250 -24.95587 36.21606 
1 1 1    9  -19    9 o  594.432   20.195  4085.19  274.802  4085.19  274.802   0.0000   0.0000  594.432   20.195  ?   ?  0.000000 20.19528 
1 1 1    9  -19   10 o  921.123   21.358  9810.37  450.992 10109.78  636.947  9509.35  638.654  930.761   29.890  902.104   30.928 28.65765 43.01131 
1 1 1    9  -19   11 o  113.327   5.9289  147.716   15.349  151.048   21.316  144.128   22.122  114.427   8.1798  111.712   8.7068 2.714905 11.94650 
1 1 1    9  -19   12 o   82.410   8.3744   78.762   15.601   0.0000   0.0000   78.762   15.601  ?   ?    82.410   8.3744 0.000000 8.374449 
1 1 1    9  -19   13 o  181.926   9.2513  381.083   38.457  381.083   38.457   0.0000   0.0000  181.926   9.2513  ?   ?  0.000000 9.251345 
1 1 1    9  -19   14 o  609.367   20.707  4306.05  288.840  4306.05  288.840   0.0000   0.0000  609.367   20.707  ?   ?  0.000000 20.70666 
1 1 1    9  -19   15 o  179.298   9.2166  370.290   37.756  370.290   37.756   0.0000   0.0000  179.298   9.2166  ?   ?  0.000000 9.216587 
1 1 1    9  -19   16 o  168.513   6.4157  326.349   24.739  326.249   34.728  326.452   35.251  168.270   9.0358  168.309   9.1707 -0.3929138E-01 12.87430 
1 1 1    9  -19   17 o  339.980   9.1530  1329.36   71.273  1303.96  100.458  1355.10  101.135  336.127   13.062  342.693   12.896 -6.566437 18.35577 
1 1 1    9  -19   18 o  220.700   7.1151  559.863   35.951  584.039   50.607  535.231   51.082  225.140   9.8290  215.443   10.373 9.697098 14.29031 
1 1 1    9  -19   19 o  243.267   10.669  682.536   59.354   0.0000   0.0000  682.536   59.354  ?   ?   243.267   10.669 0.000000 10.66900 
1 1 1    9  -19   20 o  100.234   8.2668  116.264   18.827   0.0000   0.0000  116.264   18.827  ?   ?   100.234   8.2668 0.000000 8.266845 
1 1 1    9  -19   21 o  131.224   6.0290  198.117   18.088  233.451   25.617  162.982   25.545  142.295   7.8838  118.629   9.4718 23.66635 12.32353 
1 1 1    9  -19   22 o   46.425   6.4821   25.232   6.7109   33.161   9.1584   16.038   9.8620   53.157   7.7428   37.010   10.894 16.14790 13.36530 
1 1 1    9  -19   23 o  359.473   9.5552  1489.47   78.672  1543.58  111.044  1434.95  111.474  365.003   13.293  351.745   13.852 13.25729 19.19819 
1 1 1    9  -19   24 o  261.793   7.8087  789.127   46.811  795.791   65.998  782.380   66.406  262.317   10.999  260.059   11.165 2.258575 15.67287 
1 1 1    9  -19   25 o   99.536   5.8098  114.202   13.199  124.395   18.547  103.744   18.788  103.667   7.8631   94.494   8.7732 9.173752 11.78125 
1 1 1    9  -19   26 o  122.317   5.9876  172.353   16.739  174.530   23.641  170.165   23.702  122.787   8.4504  121.215   8.5853 1.571968 12.04642 
1 1 1    9  -19   28 f  187.777   9.4914  408.394   40.725  408.394   40.725   0.0000   0.0000  187.777   9.4914  ?   ?  0.000000 9.491405 
1 1 1    9  -19   29 o  128.195   6.1256  189.476   17.950  185.157   25.195  193.928   25.579  126.337   8.7533  129.321   8.6785 -2.984314 12.32623 
1 1 1    9  -19   30 o  113.505   6.2633  148.714   16.234  135.171   21.777  165.655   24.356  107.799   8.8912  119.396   8.9638 -11.59728 12.62550 
1 1 1    9  -19   31 o   99.732   6.1735  114.935   14.045  108.761   19.224  122.005   20.571   96.601   8.7765  102.343   8.8548 -5.742729 12.46734 
1 1 1    9  -19   32 o  199.281   10.159  462.317   46.259   0.0000   0.0000  462.317   46.259  ?   ?   199.281   10.159 0.000000 10.15929 
1 1 1    9  -19   33 o   18.120   7.9774  -1.7921   6.4309  -1.7921   6.4309   0.0000   0.0000   18.120   7.9774  ?   ?  0.000000 7.977433 
1 1 1    9  -19   34 o   52.030   7.7580   31.998   8.9710   31.832   11.347   32.273   14.650   51.444   9.9822   51.413   12.543 0.3044128E-01 16.03031 
1 1 1    9  -19   35 o   63.448   7.7004   47.323   10.971   38.361   14.928   57.850   16.179   56.079   11.976   69.596   10.464 -13.51654 15.90361 
1 1 1    9  -19   36 o   89.533   9.4355   94.741   19.076   0.0000   0.0000   94.741   19.076  ?   ?    89.533   9.4355 0.000000 9.435522 
1 1 1    9  -19   37 o  141.081   6.6022  231.450   21.294  234.591   29.446  228.007   30.829  141.117   9.1515  138.865   9.7462 2.252701 13.36931 
1 1 1    9  -19   38 o   64.823   11.479   51.661   16.434   51.661   16.434   0.0000   0.0000   64.823   11.479  ?   ?  0.000000 11.47930 
1 1 1    9  -19   39 o   96.599   9.6685  112.064   21.123  112.064   21.123   0.0000   0.0000   96.599   9.6685  ?   ?  0.000000 9.668528 
1 1 1    9  -19   40 o   76.616   7.5315   69.765   13.057   62.912   17.553   78.256   19.538   71.264   11.106   79.683   10.988 -8.418861 15.62331 
1 1 1    9  -19   41 o   79.676   7.3885   75.634   13.342   90.309   17.833   56.978   20.107   86.287   9.1547   66.055   13.727 20.23197 16.49962 
1 1 1    9  -19   42 o   51.887   13.630   35.990   16.420   0.0000   0.0000   35.990   16.420  ?   ?    51.887   13.630 0.000000 13.63050 
1 1 1    9  -19   43 o   75.230   10.826   71.908   18.134   0.0000   0.0000   71.908   18.134  ?   ?    75.230   10.826 0.000000 10.82620 
1 1 1    9  -19   44 o   60.900   8.7765   46.196   11.900   48.157   18.260   44.750   15.688   59.021   13.752   57.887   12.207 1.134026 18.38831 
1 1 1    9  -19   45 o   37.806   10.237   18.714   9.0883   26.234   12.814   11.101   12.892   43.871   12.266   32.054   12.376 11.81647 17.42484 
1 1 1    9  -19   46 o   27.520   10.104   8.5815   8.3545   12.010   11.836   5.1776   11.794   31.892   11.966   27.364   11.383 4.528149 16.51495 
1 1 1    9  -19   47 o   43.551   10.326   25.594   10.152   15.844   13.383   38.807   15.579   34.619   12.774   51.684   13.126 -17.06468 18.31618 
1 1 1    9  -19   48 o   17.895   8.3250  -5.5323   8.2737  -5.5323   8.2737   0.0000   0.0000   17.895   8.3250  ?   ?  0.000000 8.325011 
1 1 1    9  -18    0 o  385.202   10.184  1704.89   89.850  1702.02  125.164  1707.93  129.059  384.438   14.227  385.051   14.647 -0.6129456 20.41930 
1 1 1    9  -18    1 o  133.225   6.2854  204.018   19.142  164.045   25.796  253.003   28.556  119.170   9.5217  148.248   8.4374 -29.07833 12.72210 
1 1 1    9  -18    2 o  215.487   7.2338  533.253   35.684  528.249   49.132  538.838   51.910  214.284   10.030  216.388   10.496 -2.104446 14.51748 
1 1 1    9  -18    3 f  326.585   9.0199  1224.87   67.465  1190.42   93.874  1261.67   97.025  321.646   12.757  331.142   12.805 -9.495758 18.07496 
1 1 1    9  -18    4 o  244.440   7.6217  686.089   42.657  667.459   59.115  706.330   61.616  240.883   10.732  247.800   10.873 -6.917038 15.27744 
1 1 1    9  -18    5 o  145.240   9.1961  243.035   30.462   0.0000   0.0000  243.035   30.462  ?   ?   145.240   9.1961 0.000000 9.196095 
1 1 1    9  -18    6 o   76.544   8.9174   68.137   15.355   0.0000   0.0000   68.137   15.355  ?   ?    76.544   8.9174 0.000000 8.917398 
1 1 1    9  -18    7 o  519.272   18.139  3108.22  215.597   0.0000   0.0000  3108.22  215.597  ?   ?   519.272   18.139 0.000000 18.13914 
1 1 1    9  -18    8 o  198.693   9.5553  454.130   43.396  454.130   43.396   0.0000   0.0000  198.693   9.5553  ?   ?  0.000000 9.555290 
1 1 1    9  -18    9 o  570.684   13.693  3743.02  179.135  3573.13  252.371  3915.54  254.310  556.422   19.817  582.650   19.065 -26.22772 27.49873 
1 1 1    9  -18   10 o  233.669   7.3366  626.968   39.251  620.265   54.831  634.015   56.214  232.210   10.326  234.763   10.472 -2.553009 14.70648 
1 1 1    9  -18   11 o  503.228   17.599  2920.43  202.717   0.0000   0.0000  2920.43  202.717  ?   ?   503.228   17.599 0.000000 17.59928 
1 1 1    9  -18   12 o  210.593   6.9715  509.319   33.610  507.938   46.933  510.772   48.154  210.113   9.7705  210.681   9.9989 -0.5678711 13.98003 
1 1 1    9  -18   13 o  519.579   12.687  3103.52  151.113  3232.93  213.169  2972.80  214.248  529.294   17.593  507.357   18.451 21.93668 25.49420 
1 1 1    9  -18   14 o  384.938   9.9941  1702.99   88.118  1716.62  124.153  1689.14  125.089  385.977   14.055  382.838   14.278 3.138672 20.03487 
1 1 1    9  -18   15 o  608.268   20.646  4285.39  287.476  4285.39  287.476   0.0000   0.0000  608.268   20.646  ?   ?  0.000000 20.64605 
1 1 1    9  -18   16 o  485.055   16.987  2718.92  188.600  2718.92  188.600   0.0000   0.0000  485.055   16.987  ?   ?  0.000000 16.98728 
1 1 1    9  -18   17 o   45.030   6.8941   23.808   6.8906   28.083   9.6244   19.312   9.8698   48.682   8.9537   40.260   10.564 8.422287 13.84774 
1 1 1    9  -18   18 o  461.649   11.495  2452.40  121.650  2395.51  171.655  2509.80  172.427  455.036   16.483  465.858   16.170 -10.82220 23.09008 
1 1 1    9  -18   19 o   50.233   6.1501   29.391   6.9347   24.205   9.6884   34.840   9.9304   45.028   9.6743   54.468   8.2076 -9.440266 12.68690 
1 1 1    9  -18   20 o  285.028   11.631  937.306   75.839   0.0000   0.0000  937.306   75.839  ?   ?   285.028   11.631 0.000000 11.63102 
1 1 1    9  -18   21 o  293.570   11.851  995.025   79.595   0.0000   0.0000  995.025   79.595  ?   ?   293.570   11.851 0.000000 11.85132 
1 1 1    9  -18   22 o  494.634   12.212  2822.96  138.473  2950.59  195.626  2694.78  196.037  503.881   16.960  481.181   17.802 22.69986 24.58776 
1 1 1    9  -18   23 o  189.122   6.6958  411.372   28.984  430.642   40.800  391.741   41.181  193.214   9.2382  184.185   9.7882 9.028091 13.45928 
1 1 1    9  -18   24 o   57.214   6.2867   38.050   8.1099   42.910   11.359   32.996   11.583   60.498   8.4179   52.661   9.9593 7.837196 13.04025 
1 1 1    9  -18   25 o  131.661   6.0709  199.549   18.274  191.887   25.665  207.428   26.026  128.801   8.7439  133.968   8.5184 -5.166565 12.20731 
1 1 1    9  -18   26 o  266.757   7.8953  819.751   48.229  833.114   67.917  806.159   68.498  268.279   11.067  263.829   11.352 4.450562 15.85393 
1 1 1    9  -18   27 o   67.650   6.0005   53.007   9.2094   58.013   12.710   47.473   13.362   70.530   8.0022   63.464   9.4743 7.065411 12.40152 
1 1 1    9  -18   28 o   91.570   8.4079   97.467   17.453   97.467   17.453   0.0000   0.0000   91.570   8.4079  ?   ?  0.000000 8.407915 
1 1 1    9  -18   29 o  297.127   12.007  1026.59   81.617  1026.59   81.617   0.0000   0.0000  297.127   12.007  ?   ?  0.000000 12.00708 
1 1 1    9  -18   30 o   16.807   6.8215   1.2847   4.1030   4.9428   5.1936  -4.7895   6.6925   22.421   8.0025   16.779   7.6909 5.642410 11.09907 
1 1 1    9  -18   31 o   55.029   6.6698   35.375   8.2425   35.689   11.474   35.041   11.849   54.780   9.4794   54.191   9.9027 0.5895996 13.70844 
1 1 1    9  -18   32 o  222.266   7.2877  570.357   37.083  540.954   51.945  600.916   52.956  215.605   10.542  227.378   10.185 -11.77283 14.65817 
1 1 1    9  -18   33 o  110.329   9.1005  141.965   22.813   0.0000   0.0000  141.965   22.813  ?   ?   110.329   9.1005 0.000000 9.100503 
1 1 1    9  -18   34 o   80.857   6.3932   75.844   11.754   58.144   15.828   97.607   17.551   70.008   10.159   91.427   8.4701 -21.41848 13.22651 
1 1 1    9  -18   35 o  121.143   9.5693  171.864   26.359   0.0000   0.0000  171.864   26.359  ?   ?   121.143   9.5693 0.000000 9.569283 
1 1 1    9  -18   36 o  135.396   6.5677  212.453   20.324  193.515   28.125  233.151   29.404  128.390   9.6258  141.148   9.1362 -12.75772 13.27125 
1 1 1    9  -18   37 o   73.823   7.4919   63.961   12.503   73.825   17.625   53.967   17.741   78.699   9.9944   66.490   12.084 12.20885 15.68151 
1 1 1    9  -18   38 o  112.019   6.7008  146.321   17.129  158.955   23.961  133.119   24.495  115.965   9.0858  105.623   10.245 10.34172 13.69330 
1 1 1    9  -18   39 o  136.546   9.4092  221.698   29.273  221.698   29.273   0.0000   0.0000  136.546   9.4092  ?   ?  0.000000 9.409202 
1 1 1    9  -18   40 o   77.213   10.321   72.650   17.812   72.650   17.812   0.0000   0.0000   77.213   10.321  ?   ?  0.000000 10.32099 
1 1 1    9  -18   41 o   31.501   11.031   11.124   9.8296   10.913   17.787   11.216   11.794   35.956   14.338   32.650   12.002 3.305550 18.69814 
1 1 1    9  -18   42 o  106.066   7.7233  134.325   18.650  147.359   28.264  124.273   24.822  108.549   11.535   99.978   11.012 8.570473 15.94716 
1 1 1    9  -18   43 o   58.633   13.253   45.813   17.394   0.0000   0.0000   45.813   17.394  ?   ?    58.633   13.253 0.000000 13.25317 
1 1 1    9  -18   44 o   19.987   9.4857 -12.1177   11.722   0.0000   0.0000 -12.1177   11.722  ?   ?    19.987   9.4857 0.000000 9.485666 
1 1 1    9  -18   45 o   93.081   6.9331  104.317   14.688   89.201   19.446  124.394   22.411   83.625   10.366   99.234   9.9872 -15.60863 14.39403 
1 1 1    9  -18   46 o   70.134   7.9286   60.711   12.524   67.533   16.772   52.112   18.830   72.242   10.429   60.716   13.837 11.52594 17.32729 
1 1 1    9  -18   47 o   16.227   7.7056  -8.1636   7.7577 -14.2857   10.262   0.0000   11.850   17.339   8.3950   24.473   10.800 -7.133942 13.67871 
1 1 1    9  -18   48 o   56.197   8.6294   40.555   10.762   66.405   14.975   12.939   15.478   71.501   9.3606   33.176   13.326 38.32475 16.28478 
1 1 1    9  -18   49 o   47.726   12.707   33.347   14.148   33.347   14.148   0.0000   0.0000   47.726   12.707  ?   ?  0.000000 12.70652 
1 1 1    9  -17    0 o  327.256   12.722  1231.98   95.262  1231.98   95.262   0.0000   0.0000  327.256   12.722  ?   ?  0.000000 12.72212 
1 1 1    9  -17    1 o  654.219   22.020  4940.22  329.784  4940.22  329.784   0.0000   0.0000  654.219   22.020  ?   ?  0.000000 22.02048 
1 1 1    9  -17    2 o  380.710   14.077  1667.40  122.643  1667.40  122.643   0.0000   0.0000  380.710   14.077  ?   ?  0.000000 14.07664 
1 1 1    9  -17    3 o  469.804   11.844  2535.46  127.454  2668.81  178.626  2397.17  181.913  481.554   16.204  456.212   17.426 25.34216 23.79557 
1 1 1    9  -17    4 o  385.042   10.085  1702.41   88.942  1658.74  124.294  1748.23  127.328  379.722   14.304  389.847   14.271 -10.12531 20.20594 
1 1 1    9  -17    5 o  414.033   10.654  1968.59  101.037  2000.59  141.541  1935.34  144.275  417.023   14.829  410.101   15.373 6.921539 21.35989 
1 1 1    9  -17    6 f  513.665   12.572  3029.46  148.040  2975.79  208.070  3084.47  210.676  508.344   17.883  517.568   17.782 -9.224426 25.21911 
1 1 1    9  -17    8 o  135.358   8.8491  211.084   27.308   0.0000   0.0000  211.084   27.308  ?   ?   135.358   8.8491 0.000000 8.849149 
1 1 1    9  -17    9 o   43.728   6.9410   22.470   6.7257   19.516   9.1852   25.885   9.8754   40.442   9.9714   46.649   9.5563 -6.206680 13.81125 
1 1 1    9  -17   10 o  379.123   14.123  1653.68  122.533   0.0000   0.0000  1653.68  122.533  ?   ?   379.123   14.123 0.000000 14.12316 
1 1 1    9  -17   11 o  172.887   6.4788  343.265   25.632  368.992   35.800  316.206   36.716  179.123   8.7448  165.712   9.7075 13.41083 13.06549 
1 1 1    9  -17   12 o  602.529   14.399  4172.77  198.893  4267.34  280.564  4077.24  281.995  608.186   20.151  594.358   20.728 13.82794 28.90876 
1 1 1    9  -17   13 o  619.346   14.747  4410.63  209.380  4500.77  295.496  4319.75  296.724  624.362   20.674  611.550   21.197 12.81226 29.60944 
1 1 1    9  -17   14 o  600.116   14.313  4141.48  196.913  4021.12  277.890  4262.86  279.068  589.956   20.579  607.569   20.064 -17.61224 28.74090 
1 1 1    9  -17   15 o  278.260   8.0449  889.263   51.264  912.750   72.048  865.180   72.956  281.657   11.181  274.164   11.634 7.493225 16.13584 
1 1 1    9  -17   16 o  412.730   14.888  1963.65  140.632  1963.65  140.632   0.0000   0.0000  412.730   14.888  ?   ?  0.000000 14.88785 
1 1 1    9  -17   17 o  340.736   12.943  1337.64  100.916  1337.64  100.916   0.0000   0.0000  340.736   12.943  ?   ?  0.000000 12.94288 
1 1 1    9  -17   18 o  206.045   6.9110  487.751   32.598  512.473   45.829  462.434   46.376  210.996   9.4990  200.348   10.130 10.64879 13.88723 
1 1 1    9  -17   19 o  503.300   12.345  2915.92  142.439  2934.77  201.083  2896.95  201.798  503.561   17.445  500.253   17.624 3.308777 24.79818 
1 1 1    9  -17   20 o  224.030   7.1651  576.802   36.751  570.397   51.633  583.380   52.322  222.486   10.150  225.007   10.170 -2.520584 14.36833 
1 1 1    9  -17   21 o  316.653   8.7261  1153.26   63.284  1151.51   89.230  1155.03   89.766  315.872   12.346  316.345   12.402 -0.4729004 17.49977 
1 1 1    9  -17   22 o  173.389   9.2416  346.730   36.601   0.0000   0.0000  346.730   36.601  ?   ?   173.389   9.2416 0.000000 9.241607 
1 1 1    9  -17   23 o  200.639   9.7266  464.412   44.605   0.0000   0.0000  464.412   44.605  ?   ?   200.639   9.7266 0.000000 9.726617 
1 1 1    9  -17   24 o  277.111   8.0503  883.683   51.086  887.455   71.998  879.857   72.498  277.162   11.356  275.946   11.486 1.215851 16.15133 
1 1 1    9  -17   25 o  356.399   9.4952  1463.95   77.509  1489.84  109.351  1437.81  109.880  358.592   13.325  352.177   13.636 6.414642 19.06564 
1 1 1    9  -17   26 o  101.669   5.8534  119.114   13.585  119.059   19.223  119.169   19.201  101.368   8.3461  101.416   8.3322 -0.4885101E-01 11.79333 
1 1 1    9  -17   27 o  174.555   6.5272  350.739   26.073  391.003   36.790  310.108   36.957  184.016   8.7462  163.650   9.8973 20.36612 13.20806 
1 1 1    9  -17   28 o   90.522   5.9462   94.578   12.271  118.521   17.271   70.169   17.438  101.199   7.4979   77.309   10.079 23.88921 12.56224 
1 1 1    9  -17   29 o  238.790   10.555  660.891   57.634  660.891   57.634   0.0000   0.0000  238.790   10.555  ?   ?  0.000000 10.55459 
1 1 1    9  -17   30 o   93.870   8.2608  102.397   17.595  102.397   17.595   0.0000   0.0000   93.870   8.2608  ?   ?  0.000000 8.260809 
1 1 1    9  -17   31 o   93.151   5.9349  100.204   12.608   97.454   17.833  102.952   17.826   91.479   8.6049   94.087   8.3514 -2.608002 11.99121 
1 1 1    9  -17   32 o  105.703   8.5439  129.900   20.527  129.900   20.527   0.0000   0.0000  105.703   8.5439  ?   ?  0.000000 8.543942 
1 1 1    9  -17   33 o  230.827   7.4467  615.429   39.354  515.767   54.853  721.133   56.492  210.182   11.427  249.166   9.9097 -38.98405 15.12572 
1 1 1    9  -17   34 o  192.090   10.091  429.912   44.279   0.0000   0.0000  429.912   44.279  ?   ?   192.090   10.091 0.000000 10.09059 
1 1 1    9  -17   35 o  221.312   10.643  572.325   53.837   0.0000   0.0000  572.325   53.837  ?   ?   221.312   10.643 0.000000 10.64270 
1 1 1    9  -17   36 o  187.512   6.8747  407.019   29.502  372.692   41.003  443.866   42.480  178.413   10.066  194.957   9.5339 -16.54424 13.86420 
1 1 1    9  -17   37 o  172.237   6.9017  344.135   27.196  360.783   38.114  326.868   38.817  175.430   9.5128  166.675   10.208 8.755463 13.95342 
1 1 1    9  -17   38 o  251.124   7.9066  735.822   45.461  646.597   63.240  831.240   65.397  232.808   11.889  264.933   10.790 -32.12515 16.05523 
1 1 1    9  -17   39 o   83.072   7.3598   81.140   13.871   69.993   18.694   94.795   20.691   75.896   11.070   88.813   10.357 -12.91742 15.15959 
1 1 1    9  -17   40 o  128.773   7.2342  194.655   21.270  201.189   32.554  189.789   28.096  128.896   11.126  125.917   9.8107 2.979477 14.83364 
1 1 1    9  -17   41 o   68.080   13.873   59.673   20.916   59.673   20.916   0.0000   0.0000   68.080   13.873  ?   ?  0.000000 13.87296 
1 1 1    9  -17   42 o  153.974   7.3185  280.587   25.759  293.802   37.527  268.815   35.421  154.906   10.632  148.273   10.488 6.632141 14.93482 
1 1 1    9  -17   43 o  104.946   7.7031  131.907   18.403  128.543   27.923  134.491   24.470  100.295   12.409  104.194   10.383 -3.899223 16.17959 
1 1 1    9  -17   44 o  114.372   10.292  163.421   26.696   0.0000   0.0000  163.421   26.696  ?   ?   114.372   10.292 0.000000 10.29185 
1 1 1    9  -17   45 o   25.323   11.183  -0.9814   12.730   0.0000   0.0000  -0.9814   12.730  ?   ?    25.323   11.183 0.000000 11.18302 
1 1 1    9  -17   46 o   32.186   10.694   13.033   9.2164   6.4834   12.218   21.680   14.039   28.732   11.730   40.009   13.194 -11.27757 17.65477 
1 1 1    9  -17   47 o   73.619   7.6551   66.849   12.731   62.064   16.944   73.054   19.293   68.304   11.209   73.648   11.827 -5.343628 16.29527 
1 1 1    9  -17   48 o   50.015   9.5065   32.795   10.502   28.711   13.837   38.345   16.129   44.544   12.845   51.015   13.560 -6.471340 18.67799 
1 1 1    9  -17   49 o   41.442   9.3825   22.806   8.7055   36.104   11.573   5.4754   13.212   51.936   10.084   27.968   11.865 23.96851 15.57084 
1 1 1    9  -16    0 o  250.818   10.887  723.329   62.449  723.329   62.449   0.0000   0.0000  250.818   10.887  ?   ?  0.000000 10.88692 
1 1 1    9  -16    1 o  500.510   17.479  2883.52  200.247  2883.52  200.247   0.0000   0.0000  500.510   17.479  ?   ?  0.000000 17.47922 
1 1 1    9  -16    2 o  134.535   8.6572  208.468   26.558  208.468   26.558   0.0000   0.0000  134.535   8.6572  ?   ?  0.000000 8.657160 
1 1 1    9  -16    3 o  652.323   15.456  4888.24  231.134  4735.21  325.181  5044.49  328.591  640.908   22.166  661.609   21.694 -20.70123 31.01549 
1 1 1    9  -16    4 o  612.828   14.728  4313.22  206.904  4467.86  291.044  4155.21  294.193  622.824   20.412  600.466   21.406 22.35785 29.57815 
1 1 1    9  -16    5 o  590.471   14.159  4003.57  191.661  3910.66  269.567  4098.57  272.556  582.688   20.211  596.575   19.957 -13.88690 28.40397 
1 1 1    9  -16    6 f  455.727   16.110  2389.07  168.044  2389.07  168.044   0.0000   0.0000  455.727   16.110  ?   ?  0.000000 16.11025 
1 1 1    9  -16    7 o  1270.75   28.905 18649.53  842.037 18131.73  1189.56 19169.54  1192.09  1247.28   41.661  1283.06   40.580 -35.77612 58.15817 
1 1 1    9  -16    8 o  911.507   29.979  9612.52  625.590   0.0000   0.0000  9612.52  625.590  ?   ?   911.507   29.979 0.000000 29.97931 
1 1 1    9  -16    9 o  483.484   17.035  2690.06  188.516   0.0000   0.0000  2690.06  188.516  ?   ?   483.484   17.035 0.000000 17.03515 
1 1 1    9  -16   10 o  834.612   19.408  8013.94  371.330  8432.60  524.290  7592.55  525.995  854.293   26.804  810.190   28.364 44.10266 39.02535 
1 1 1    9  -16   11 o  222.883   7.1690  570.296   36.582  579.307   51.120  560.838   52.373  224.477   9.9587  220.834   10.374 3.642944 14.38058 
1 1 1    9  -16   12 o  527.141   12.863  3190.84  155.447  3440.48  219.148  2938.03  220.530  546.678   17.509  504.927   19.086 41.75092 25.90100 
1 1 1    9  -16   13 o  232.086   7.2915  618.395   38.746  615.474   54.237  621.440   55.371  231.355   10.252  232.464   10.417 -1.108994 14.61524 
1 1 1    9  -16   14 o  537.271   12.993  3315.81  160.028  3210.57  225.707  3422.19  226.926  527.746   18.686  544.961   18.190 -17.21503 26.07719 
1 1 1    9  -16   15 o  526.821   12.817  3188.61  154.792  3307.30  218.400  3068.81  219.421  535.668   17.810  515.842   18.585 19.82562 25.74125 
1 1 1    9  -16   16 o  255.295   7.6557  748.424   44.754  772.642   62.878  723.558   63.714  259.182   10.605  250.756   11.111 8.425400 15.35995 
1 1 1    9  -16   17 o  523.536   18.071  3164.04  216.564  3164.04  216.564   0.0000   0.0000  523.536   18.071  ?   ?  0.000000 18.07144 
1 1 1    9  -16   18 o  657.229   22.131  5007.10  332.965  5007.10  332.965   0.0000   0.0000  657.229   22.131  ?   ?  0.000000 22.13108 
1 1 1    9  -16   19 o  532.556   12.927  3263.77  157.824  3169.98  222.776  3358.27  223.621  523.423   18.595  538.886   18.127 -15.46344 25.96908 
1 1 1    9  -16   20 o  367.527   9.6673  1553.25   81.380  1574.76  114.751  1531.49  115.428  369.492   13.570  364.326   13.846 5.166229 19.38701 
1 1 1    9  -16   21 o  200.091   6.8250  460.096   31.260  474.341   43.945  445.504   44.477  202.929   9.4726  196.604   9.9003 6.324692 13.70198 
1 1 1    9  -16   22 o  365.796   9.6316  1539.72   80.697  1512.37  113.788  1567.40  114.461  361.799   13.744  368.366   13.578 -6.566803 19.31977 
1 1 1    9  -16   23 o   92.916   8.2549   99.998   17.401   0.0000   0.0000   99.998   17.401  ?   ?    92.916   8.2549 0.000000 8.254906 
1 1 1    9  -16   24 o  310.204   12.290  1111.99   87.224   0.0000   0.0000  1111.99   87.224  ?   ?   310.204   12.290 0.000000 12.28992 
1 1 1    9  -16   25 o  156.714   6.2762  282.493   22.502  281.610   31.730  283.388   31.917  156.193   8.8984  156.684   8.9226 -0.4909058 12.60141 
1 1 1    9  -16   26 o  223.809   7.1983  576.342   36.884  623.672   52.009  528.450   52.317  232.461   9.7815  213.795   10.708 18.66576 14.50338 
1 1 1    9  -16   27 o  263.234   7.8408  797.919   47.263  859.182   66.646  735.937   67.036  272.632   10.684  252.089   11.631 20.54326 15.79351 
1 1 1    9  -16   28 o  246.862   7.5682  701.925   42.779  737.165   60.232  666.052   60.770  252.445   10.430  239.795   11.085 12.64970 15.22052 
1 1 1    9  -16   29 o  270.871   7.9812  845.867   49.506  828.073   69.649  864.036   70.380  267.206   11.396  272.991   11.270 -5.785400 16.02806 
1 1 1    9  -16   30 o  147.245   8.7723  251.011   29.477  251.011   29.477   0.0000   0.0000  147.245   8.7723  ?   ?  0.000000 8.772345 
1 1 1    9  -16   31 o  360.120   13.689  1514.56  112.800  1514.56  112.800   0.0000   0.0000  360.120   13.689  ?   ?  0.000000 13.68852 
1 1 1    9  -16   32 o  165.120   6.4861  314.315   24.504  319.316   34.369  309.144   34.946  165.980   9.0669  163.244   9.3776 2.736130 13.04412 
1 1 1    9  -16   33 o  291.684   12.042  992.573   80.351   0.0000   0.0000  992.573   80.351  ?   ?   291.684   12.042 0.000000 12.04248 
1 1 1    9  -16   34 o  188.999   6.9045  412.431   29.865  357.401   41.289  472.812   43.250  175.117   10.331  201.776   9.3757 -26.65993 13.95110 
1 1 1    9  -16   35 o   30.279   12.087   5.5794   12.653   0.0000   0.0000   5.5794   12.653  ?   ?    30.279   12.087 0.000000 12.08676 
1 1 1    9  -16   36 o  193.507   10.213  437.741   45.145   0.0000   0.0000  437.741   45.145  ?   ?   193.507   10.213 0.000000 10.21301 
1 1 1    9  -16   37 o  113.983   6.3982  150.578   16.651  122.730   22.307  185.622   25.023  102.118   9.6431  126.031   8.7147 -23.91313 12.99753 
1 1 1    9  -16   38 o  114.650   6.7314  152.829   17.614  137.929   23.590  171.607   26.481  108.092   9.6203  120.642   9.6555 -12.55006 13.63007 
1 1 1    9  -16   39 o  181.675   6.9963  384.465   29.084  395.125   40.670  373.309   41.607  182.824   9.7389  177.387   10.276 5.436874 14.15748 
1 1 1    9  -16   40 f   83.931   8.3606   83.566   15.873   62.637   25.654   96.548   20.204   69.352   16.396   89.653   10.001 -20.30064 19.20527 
1 1 1    9  -16   41 o   93.137   8.0789  102.999   17.079  112.409   26.751   96.524   22.190   95.106   12.578   88.777   11.148 6.328667 16.80740 
1 1 1    9  -16   42 o   43.005   14.888   22.673   17.881   22.673   17.881   0.0000   0.0000   43.005   14.888  ?   ?  0.000000 14.88846 
1 1 1    9  -16   43 o   83.036   8.3068   83.104   15.600   76.416   24.618   87.592   20.166   75.872   14.685   83.956   10.722 -8.083961 18.18262 
1 1 1    9  -16   44 o   28.319   10.805   7.7604   9.7478   6.9901   19.711   8.0098   11.215   34.439   14.545   29.531   11.504 4.908453 18.54489 
1 1 1    9  -16   45 o   19.374   9.2296 -12.5876   11.312   0.0000   0.0000 -12.5876   11.312  ?   ?    19.374   9.2296 0.000000 9.229572 
1 1 1    9  -16   46 o   41.095   13.564   22.891   14.836   0.0000   0.0000   22.891   14.836  ?   ?    41.095   13.564 0.000000 13.56443 
1 1 1    9  -16   47 o   32.081   10.590   13.100   9.0428   16.054   11.994   9.2094   13.765   35.203   12.193   31.155   12.548 4.048098 17.49673 
1 1 1    9  -16   48 o   50.770   9.4517   33.556   10.596   28.755   14.003   39.989   16.207   44.748   12.927   52.528   13.414 -7.780640 18.62934 
1 1 1    9  -16   49 o   44.173   9.7113   25.988   9.5656   32.461   13.301   19.056   13.766   47.760   12.128   36.811   13.040 10.94885 17.80815 
1 1 1    9  -15    0 o  150.269   6.5262  259.410   22.428  243.536   30.775  277.391   32.754  145.413   9.2804  155.232   9.2461 -9.819168 13.10020 
1 1 1    9  -15    1 o  509.044   12.626  2974.11  147.346  3044.21  206.754  2901.77  210.041  514.391   17.559  502.120   18.278 12.27130 25.34545 
1 1 1    9  -15    2 o  739.995   24.604  6314.17  416.804  6314.17  416.804   0.0000   0.0000  739.995   24.604  ?   ?  0.000000 24.60411 
1 1 1    9  -15    3 o  319.333   12.490  1172.07   91.254  1172.07   91.254   0.0000   0.0000  319.333   12.490  ?   ?  0.000000 12.48958 
1 1 1    9  -15    4 o  445.422   15.857  2281.42  161.653  2281.42  161.653   0.0000   0.0000  445.422   15.857  ?   ?  0.000000 15.85651 
1 1 1    9  -15    5 o  1071.35   34.892 13293.17  855.795 13293.17  855.795   0.0000   0.0000  1071.35   34.892  ?   ?  0.000000 34.89158 
1 1 1    9  -15    6 o  692.316   16.361  5505.22  259.672  5677.40  365.959  5330.62  368.516  702.017   22.770  680.077   23.674 21.94025 32.84665 
1 1 1    9  -15    7 o  840.303   19.481  8117.50  375.271  8136.23  529.527  8098.60  531.906  839.592   27.549  837.607   27.739 1.985840 39.09510 
1 1 1    9  -15    8 o  834.254   27.551  8033.99  526.188   0.0000   0.0000  8033.99  526.188  ?   ?   834.254   27.551 0.000000 27.55116 
1 1 1    9  -15    9 o  721.002   24.068  5993.17  397.260   0.0000   0.0000  5993.17  397.260  ?   ?   721.002   24.068 0.000000 24.06846 
1 1 1    9  -15   10 o  297.520   12.019  1017.50   81.809   0.0000   0.0000  1017.50   81.809  ?   ?   297.520   12.019 0.000000 12.01937 
1 1 1    9  -15   11 o  795.613   26.328  7307.58  479.536   0.0000   0.0000  7307.58  479.536  ?   ?   795.613   26.328 0.000000 26.32804 
1 1 1    9  -15   12 o  552.562   13.284  3505.42  168.265  3277.75  237.169  3736.16  238.766  533.471   19.426  569.749   18.304 -36.27759 26.69079 
1 1 1    9  -15   13 o  112.001   5.8953  144.231   15.083  140.787   20.925  147.956   21.762  110.477   8.3234  113.260   8.4421 -2.783348 11.85524 
1 1 1    9  -15   14 o  355.734   9.4183  1452.89   76.739  1441.10  107.992  1464.92  109.067  353.994   13.331  356.910   13.354 -2.916199 18.86915 
1 1 1    9  -15   15 o  486.080   11.959  2712.73  133.264  2700.94  187.887  2724.67  189.048  484.323   16.949  486.445   16.979 -2.121338 23.99019 
1 1 1    9  -15   16 o  303.912   8.4850  1060.49   59.057  1113.97   83.110  1005.94   83.936  311.255   11.668  295.692   12.410 15.56326 17.03407 
1 1 1    9  -15   17 o  403.501   10.326  1870.35   95.440  1810.47  134.474  1931.13  135.478  396.515   14.820  409.578   14.452 -13.06317 20.69966 
1 1 1    9  -15   18 o  848.472   28.053  8371.41  544.897  8371.41  544.897   0.0000   0.0000  848.472   28.053  ?   ?  0.000000 28.05272 
1 1 1    9  -15   19 o  795.882   26.445  7369.30  481.829  7369.30  481.829   0.0000   0.0000  795.882   26.445  ?   ?  0.000000 26.44534 
1 1 1    9  -15   20 o  763.622   25.481  6790.95  445.436  6790.95  445.436   0.0000   0.0000  763.622   25.481  ?   ?  0.000000 25.48103 
1 1 1    9  -15   21 o   74.405   5.8655   63.908   9.9239   70.066   13.677   57.062   14.421   77.736   7.7795   69.877   9.2281 7.858643 12.06967 
1 1 1    9  -15   22 o  550.827   13.341  3496.67  168.456  3574.40  237.906  3418.52  238.561  555.157   18.720  542.737   19.204 12.42017 26.81886 
1 1 1    9  -15   23 o  229.174   7.2335  603.696   37.955  583.101   53.428  624.678   53.928  224.888   10.392  232.817   10.128 -7.928986 14.51103 
1 1 1    9  -15   24 o   35.560   10.151   14.899   8.6831   0.0000   0.0000   14.899   8.6831  ?   ?    35.560   10.151 0.000000 10.15091 
1 1 1    9  -15   25 o  291.194   11.803  979.527   78.628   0.0000   0.0000  979.527   78.628  ?   ?   291.194   11.803 0.000000 11.80316 
1 1 1    9  -15   26 f  171.733   6.4462  339.214   25.333  353.691   35.614  324.387   36.042  175.096   8.9018  167.600   9.4185 7.496185 12.95957 
1 1 1    9  -15   27 o   54.172   6.3951   34.179   7.7890   31.076   10.870   37.453   11.166   51.114   9.6301   56.356   8.9412 -5.241371 13.14097 
1 1 1    9  -15   28 o  204.572   6.9272  481.685   32.440  527.097   45.711  435.608   46.044  213.653   9.3554  194.015   10.390 19.63832 13.98147 
1 1 1    9  -15   29 o  151.705   6.2803  264.983   21.794  268.475   30.600  261.387   31.047  152.377   8.7974  150.307   9.0524 2.070374 12.62305 
1 1 1    9  -15   30 o  163.093   9.0036  307.771   33.532  307.771   33.532   0.0000   0.0000  163.093   9.0036  ?   ?  0.000000 9.003617 
1 1 1    9  -15   31 o  132.751   6.1113  203.084   18.548  200.637   25.865  205.675   26.614  131.599   8.6211  133.225   8.7628 -1.625504 12.29265 
1 1 1    9  -15   32 o  382.417   14.334  1711.50  125.441  1711.50  125.441   0.0000   0.0000  382.417   14.334  ?   ?  0.000000 14.33417 
1 1 1    9  -15   33 o  200.100   6.9477  461.806   31.822  479.872   44.674  443.198   45.339  203.413   9.6074  195.331   10.160 8.081345 13.98321 
1 1 1    9  -15   34 o  184.035   6.7507  390.797   28.432  422.054   39.880  358.485   40.547  190.746   9.1467  175.520   10.120 15.22571 13.64101 
1 1 1    9  -15   35 o  352.476   13.787  1461.99  111.186   0.0000   0.0000  1461.99  111.186  ?   ?   352.476   13.787 0.000000 13.78664 
1 1 1    9  -15   36 o  311.570   12.779  1141.44   91.081   0.0000   0.0000  1141.44   91.081  ?   ?   311.570   12.779 0.000000 12.77892 
1 1 1    9  -15   37 o  252.889   11.373  751.378   65.762   0.0000   0.0000  751.378   65.762  ?   ?   252.889   11.373 0.000000 11.37262 
1 1 1    9  -15   38 o   54.161   8.0052   34.792   9.6402   28.118   11.638   49.381   17.207   48.009   10.833   63.623   12.242 -15.61489 16.34661 
1 1 1    9  -15   39 o   66.685   9.3091   53.091   13.844   50.166   25.132   54.364   16.587   62.647   17.048   66.928   11.207 -4.280506 20.40182 
1 1 1    9  -15   40 o   75.885   9.2491   68.812   15.758   78.970   25.463   62.507   20.061   79.210   14.559   70.992   12.797 8.218346 19.38382 
1 1 1    9  -15   41 o   73.557   9.0226   64.913   14.896   62.583   24.102   66.352   18.948   69.424   15.533   73.336   11.661 -3.912277 19.42275 
1 1 1    9  -15   42 o  189.281   7.4675  422.358   32.339  418.746   46.448  425.757   45.053  185.532   10.970  187.513   10.523 -1.980927 15.20082 
1 1 1    9  -15   43 o  119.455   11.291  176.677   30.553  176.677   30.553   0.0000   0.0000  119.455   11.291  ?   ?  0.000000 11.29118 
1 1 1    9  -15   44 o   35.536   11.485   15.696   10.663   23.882   20.227   12.544   12.549   43.517   15.760   33.661   12.379 9.856392 20.03984 
1 1 1    9  -15   45 o   45.444   9.9296   26.363   10.055   20.182   13.375   34.395   15.247   39.398   12.873   50.507   13.069 -11.10914 18.34404 
1 1 1    9  -15   46 o   67.471   12.310   60.426   18.338   0.0000   0.0000   60.426   18.338  ?   ?    67.471   12.310 0.000000 12.30956 
1 1 1    9  -15   47 f   20.459   9.6155  -9.6023   11.515   0.0000   0.0000  -9.6023   11.515  ?   ?    20.459   9.6155 0.000000 9.615493 
1 1 1    9  -15   48 o   49.740   9.5023   32.109   10.440   36.634   13.849   26.151   15.890   51.570   11.949   42.513   14.038 9.056774 18.43492 
1 1 1    9  -15   49 o   20.554   8.8445   0.8750   7.5325   8.4484   10.550  -6.9994   10.758   28.337   11.123   20.266   9.4495 8.071016 14.59514 
1 1 1    9  -15   50 o   59.833   11.490   49.397   15.187   49.397   15.187   0.0000   0.0000   59.833   11.490  ?   ?  0.000000 11.48966 
1 1 1    9  -14    0 o  484.792   12.197  2698.62  135.448  2789.08  190.101  2605.34  193.039  492.468   16.864  475.866   17.726 16.60199 24.46636 
1 1 1    9  -14    1 o  578.803   14.009  3845.49  185.880  3790.41  261.368  3901.85  264.407  573.884   19.897  582.276   19.837 -8.391907 28.09633 
1 1 1    9  -14    2 o  1746.92   39.665 35371.69  1588.46 35007.63  2244.82 35736.79  2248.04  1727.03   56.777  1745.31   56.260 -18.28064 79.93006 
1 1 1    9  -14    3 o  1350.85   43.841 21219.77  1355.84 21219.77  1355.84   0.0000   0.0000  1350.85   43.841  ?   ?  0.000000 43.84059 
1 1 1    9  -14    5 o  689.749   23.035  5479.25  363.728  5479.25  363.728   0.0000   0.0000  689.749   23.035  ?   ?  0.000000 23.03540 
1 1 1    9  -14    6 o  1322.99   29.978 20187.51  909.212 19319.43  1284.41 21059.42  1287.24  1289.11   43.525  1346.72   41.745 -57.61255 60.30798 
1 1 1    9  -14    7 o  725.730   24.242  6068.48  402.750   0.0000   0.0000  6068.48  402.750  ?   ?   725.730   24.242 0.000000 24.24215 
1 1 1    9  -14    8 o  1313.13   29.778 19888.99  896.414 19075.79  1266.60 20705.05  1268.84  1280.89   43.197  1335.24   41.503 -54.35828 59.90357 
1 1 1    9  -14    9 o  1003.90   22.983 11596.18  528.923 11302.31  747.006 11891.63  749.017  988.557   33.009  1014.23   32.256 -25.67487 46.15230 
1 1 1    9  -14   10 f  1135.15   25.887 14843.73  673.637 14611.20  951.779 15077.14  953.557  1122.71   37.031  1140.67   36.513 -17.95544 52.00460 
1 1 1    9  -14   11 o  622.120   21.052  4456.49  299.808   0.0000   0.0000  4456.49  299.808  ?   ?   622.120   21.052 0.000000 21.05215 
1 1 1    9  -14   12 o  149.057   8.8881  255.734   30.233   0.0000   0.0000  255.734   30.233  ?   ?   149.057   8.8881 0.000000 8.888084 
1 1 1    9  -14   13 o  902.356   20.819  9367.63  430.653  9556.87  608.301  9177.47  609.773  909.341   29.218  890.917   29.898 18.42480 41.80463 
1 1 1    9  -14   14 o  555.639   13.402  3544.61  170.715  3622.91  240.732  3465.41  242.128  560.992   18.745  548.580   19.283 12.41223 26.89288 
1 1 1    9  -14   15 o  245.345   7.4671  690.980   41.949  688.789   58.833  693.245   59.829  244.777   10.509  245.559   10.654 -0.7820892 14.96456 
1 1 1    9  -14   16 o  654.663   15.482  4925.39  232.357  5087.26  328.044  4762.41  329.165  664.173   21.574  642.444   22.384 21.72919 31.08840 
1 1 1    9  -14   17 o  696.323   16.366  5575.88  261.247  5685.32  368.908  5465.79  370.013  701.644   22.966  687.829   23.500 13.81549 32.85899 
1 1 1    9  -14   18 o  160.200   6.2896  294.784   23.054  308.131   32.366  281.039   32.845  163.644   8.6584  156.221   9.2121 7.422867 12.64239 
1 1 1    9  -14   19 o  254.956   7.6447  746.460   44.631  742.819   62.735  750.192   63.507  254.099   10.794  255.352   10.874 -1.253326 15.32181 
1 1 1    9  -14   20 o  119.441   8.3576  164.541   22.740  164.541   22.740   0.0000   0.0000  119.441   8.3576  ?   ?  0.000000 8.357593 
1 1 1    9  -14   21 o  285.990   11.536  941.861   75.478  941.861   75.478   0.0000   0.0000  285.990   11.536  ?   ?  0.000000 11.53612 
1 1 1    9  -14   22 o  117.671   5.8670  159.250   15.777  174.024   22.119  143.951   22.509  122.863   7.8950  111.599   8.8711 11.26388 11.87555 
1 1 1    9  -14   23 o   69.028   5.9701   55.084   9.3545   52.813   13.071   57.468   13.393   67.248   8.6810   70.221   8.4922 -2.973038 12.14404 
1 1 1    9  -14   24 o  159.637   6.3132  292.971   23.058  305.823   32.420  279.814   32.802  162.893   8.7134  155.738   9.2292 7.155869 12.69258 
1 1 1    9  -14   25 o   79.903   8.5256   74.223   15.376   0.0000   0.0000   74.223   15.376  ?   ?    79.903   8.5256 0.000000 8.525641 
1 1 1    9  -14   26 o   85.970   8.2693   85.758   16.097   0.0000   0.0000   85.758   16.097  ?   ?    85.970   8.2693 0.000000 8.269337 
1 1 1    9  -14   27 o  239.082   7.4236  657.646   40.638  695.174   57.194  619.381   57.753  245.416   10.188  231.506   10.913 13.90981 14.92932 
1 1 1    9  -14   28 o  297.565   8.4290  1019.85   57.440  1074.39   80.949  964.541   81.520  304.771   11.607  288.573   12.351 16.19812 16.94956 
1 1 1    9  -14   29 o  285.463   11.635  943.871   75.978  943.871   75.978   0.0000   0.0000  285.463   11.635  ?   ?  0.000000 11.63460 
1 1 1    9  -14   30 o  175.060   6.5246  352.864   26.139  351.999   36.678  353.756   37.260  174.457   9.2036  174.872   9.3283 -0.4147797 13.10428 
1 1 1    9  -14   31 o  363.070   9.6729  1523.68   80.438  1533.72  113.363  1513.50  114.153  362.767   13.656  360.280   13.847 2.487061 19.44799 
1 1 1    9  -14   32 o  234.639   10.636  638.817   57.060   0.0000   0.0000  638.817   57.060  ?   ?   234.639   10.636 0.000000 10.63559 
1 1 1    9  -14   33 o  312.332   12.418  1136.88   88.736  1136.88   88.736   0.0000   0.0000  312.332   12.418  ?   ?  0.000000 12.41803 
1 1 1    9  -14   34 o  134.423   8.7138  209.691   26.708  209.691   26.708   0.0000   0.0000  134.423   8.7138  ?   ?  0.000000 8.713793 
1 1 1    9  -14   35 o   93.110   6.0555  100.237   12.855  102.521   17.893   97.802   18.481   93.798   8.4106   91.501   8.9237 2.296898 12.26259 
1 1 1    9  -14   36 o   87.549   6.7347   88.919   13.413   67.616   16.970  124.373   21.893   75.648   10.033  103.134   9.3618 -27.48601 13.72235 
1 1 1    9  -14   37 o  276.261   11.890  896.623   75.123   0.0000   0.0000  896.623   75.123  ?   ?   276.261   11.890 0.000000 11.88971 
1 1 1    9  -14   38 f   72.599   12.157   63.692   19.517   0.0000   0.0000   63.692   19.517  ?   ?    72.599   12.157 0.000000 12.15654 
1 1 1    9  -14   39 o  112.656   6.4388  147.411   16.559  124.116   22.311  175.981   24.709  102.488   9.6082  122.434   8.8634 -19.94517 13.07206 
1 1 1    9  -14   40 o  159.182   7.1773  295.613   26.124  303.778   37.462  287.884   36.448  159.923   10.273  155.668   10.271 4.254517 14.52649 
1 1 1    9  -14   41 o  151.337   7.0567  267.920   24.414  243.509   34.761  291.685   34.298  142.391   10.728  156.600   9.5999 -14.20966 14.39616 
1 1 1    9  -14   42 o  110.995   7.5428  145.455   19.079  157.427   28.776  136.064   25.485  113.564   11.199  105.823   10.650 7.740791 15.45442 
1 1 1    9  -14   43 o   61.530   9.6747   46.483   13.197   29.753   21.813   56.142   16.574   48.104   16.452   67.058   11.174 -18.95403 19.88819 
1 1 1    9  -14   44 o   72.529   14.627   70.112   23.480   70.112   23.480   0.0000   0.0000   72.529   14.627  ?   ?  0.000000 14.62677 
1 1 1    9  -14   45 o   69.993   7.7349   59.270   12.204   49.873   16.323   71.184   18.378   61.978   11.921   74.891   11.035 -12.91368 16.24464 
1 1 1    9  -14   46 o   68.484   7.8422   57.208   12.090   53.715   16.195   61.604   18.171   64.284   11.407   68.524   12.005 -4.239166 16.56011 
1 1 1    9  -14   47 o   95.369   10.951  116.999   23.508   0.0000   0.0000  116.999   23.508  ?   ?    95.369   10.951 0.000000 10.95111 
1 1 1    9  -14   48 o   53.907   13.578   41.364   16.768   0.0000   0.0000   41.364   16.768  ?   ?    53.907   13.578 0.000000 13.57776 
1 1 1    9  -14   49 o  112.867   9.6478  163.975   24.724  163.975   24.724   0.0000   0.0000  112.867   9.6478  ?   ?  0.000000 9.647782 
1 1 1    9  -14   50 o   49.242   9.6032   31.982   10.451   41.572   13.706   18.659   16.154   55.060   11.239   36.822   13.943 18.23818 17.90878 
1 1 1    9  -13    0 o  296.266   8.6379  1007.45   58.604  947.742   81.767  1070.51   84.036  287.128   12.452  305.219   12.034 -18.09103 17.31664 
1 1 1    9  -13    1 o  787.399   18.407  7122.48  332.257  7069.44  468.445  7176.17  471.332  783.143   26.129  789.045   26.093 -5.902039 36.92669 
1 1 1    9  -13    2 o  1142.91   26.100 15038.63  683.823 14784.52  965.619 15294.28  968.533  1130.01   37.327  1149.51   36.801 -19.49622 52.41766 
1 1 1    9  -13    3 o  459.336   16.331  2425.60  171.691  2425.60  171.691   0.0000   0.0000  459.336   16.331  ?   ?  0.000000 16.33083 
1 1 1    9  -13    4 o  249.285   10.824  714.167   61.710  714.167   61.710   0.0000   0.0000  249.285   10.824  ?   ?  0.000000 10.82418 
1 1 1    9  -13    5 o  613.542   20.759  4331.51  291.562  4331.51  291.562   0.0000   0.0000  613.542   20.759  ?   ?  0.000000 20.75935 
1 1 1    9  -13    7 o  929.492   21.409  9932.10  456.194  9920.06  643.984  9944.22  646.334  927.067   30.342  928.180   30.417 -1.113342 42.96325 
1 1 1    9  -13    8 o  852.485   19.816  8351.30  387.267  8815.51  546.642  7883.55  548.722  874.434   27.303  826.562   29.004 47.87225 39.83284 
1 1 1    9  -13    9 o  1051.49   23.983 12721.49  578.106 12124.12  816.551 13321.84  818.583  1023.76   34.843  1073.61   33.300 -49.85046 48.19672 
1 1 1    9  -13   10 o  1346.80   30.604 20923.77  944.875 20795.47  1335.32 21052.43  1337.19  1337.62   43.605  1345.96   43.394 -8.336792 61.51757 
1 1 1    9  -13   11 o  598.269   14.322  4108.55  196.424  4287.90  277.026  3927.21  278.553  610.468   19.821  584.080   20.837 26.38751 28.75871 
1 1 1    9  -13   12 o  263.478   11.152  797.862   67.206   0.0000   0.0000  797.862   67.206  ?   ?   263.478   11.152 0.000000 11.15195 
1 1 1    9  -13   13 o  361.229   13.598  1499.89  112.406   0.0000   0.0000  1499.89  112.406  ?   ?   361.229   13.598 0.000000 13.59828 
1 1 1    9  -13   14 o  986.786   22.683 11207.74  513.131 11606.35  724.957 10807.55  726.400  1001.74   31.608  966.275   32.840 35.46802 45.58035 
1 1 1    9  -13   15 o  459.263   11.407  2420.37  120.094  2375.20  169.219  2466.21  170.467  454.402   16.271  463.055   16.083 -8.652771 22.87803 
1 1 1    9  -13   16 o  201.555   6.8068  466.382   31.406  461.619   43.888  471.380   44.961  200.366   9.5826  202.469   9.7151 -2.103409 13.64583 
1 1 1    9  -13   17 o  1150.94   26.315 15294.31  694.300 15446.16  981.280 15142.08  982.499  1151.90   37.209  1140.29   37.637 11.60828 52.92495 
1 1 1    9  -13   18 o  113.632   5.8277  148.452   15.130  149.480   21.084  147.360   21.725  113.864   8.1309  113.023   8.4458 0.8409576 11.72361 
1 1 1    9  -13   19 o  487.031   11.987  2724.19  133.836  2777.35  188.794  2670.48  189.755  491.013   16.797  481.400   17.222 9.612640 24.05717 
1 1 1    9  -13   20 o  862.171   19.974  8575.56  394.783  8606.01  557.807  8544.99  558.807  860.461   28.317  857.337   28.472 3.124329 40.15579 
1 1 1    9  -13   21 o  153.380   8.7595  270.932   30.672  270.932   30.672   0.0000   0.0000  153.380   8.7595  ?   ?  0.000000 8.759491 
1 1 1    9  -13   22 o  447.480   15.889  2311.42  162.730  2311.42  162.730   0.0000   0.0000  447.480   15.889  ?   ?  0.000000 15.88851 
1 1 1    9  -13   23 o  549.660   13.310  3479.73  167.714  3541.12  236.763  3417.90  237.607  552.889   18.707  543.047   19.116 9.842041 26.74648 
1 1 1    9  -13   24 o  297.978   8.3869  1020.81   57.234  1031.76   80.638  1009.71   81.248  299.135   11.782  295.883   12.003 3.252197 16.81942 
1 1 1    9  -13   25 o  229.765   7.2629  606.883   38.207  631.919   53.693  581.203   54.380  234.157   10.026  224.473   10.598 9.684296 14.58850 
1 1 1    9  -13   26 o  162.674   9.0992  305.314   33.798   0.0000   0.0000  305.314   33.798  ?   ?   162.674   9.0992 0.000000 9.099244 
1 1 1    9  -13   27 o  321.897   12.618  1198.40   92.930   0.0000   0.0000  1198.40   92.930  ?   ?   321.897   12.618 0.000000 12.61780 
1 1 1    9  -13   28 o  319.293   12.453  1179.86   90.976  1179.86   90.976   0.0000   0.0000  319.293   12.453  ?   ?  0.000000 12.45293 
1 1 1    9  -13   29 o  258.186   7.7578  767.528   45.865  789.563   64.503  744.995   65.228  261.324   10.790  253.735   11.242 7.589417 15.58239 
1 1 1    9  -13   30 o  214.645   7.0804  530.482   34.792  543.589   48.820  516.956   49.596  216.830   9.8472  211.361   10.267 5.469406 14.22571 
1 1 1    9  -13   31 o  184.001   9.5681  391.865   40.221   0.0000   0.0000  391.865   40.221  ?   ?   184.001   9.5681 0.000000 9.568075 
1 1 1    9  -13   32 f   99.637   5.9353  114.538   13.496  105.441   18.835  124.138   19.347   95.209   8.7263  103.446   8.2261 -8.237732 11.99239 
1 1 1    9  -13   33 o  175.289   6.5969  354.131   26.462  358.131   37.080  349.981   37.775  175.818   9.2321  173.742   9.5205 2.076294 13.26169 
1 1 1    9  -13   34 o   43.939   9.8902   23.226   9.7211   23.226   9.7211   0.0000   0.0000   43.939   9.8902  ?   ?  0.000000 9.890173 
1 1 1    9  -13   35 o   83.071   8.4913   80.567   15.943   80.567   15.943   0.0000   0.0000   83.071   8.4913  ?   ?  0.000000 8.491289 
1 1 1    9  -13   36 o  337.395   9.2430  1320.45   71.423  1187.57  100.269  1457.32  101.763  317.639   13.803  352.682   12.607 -35.04318 18.69366 
1 1 1    9  -13   37 o  281.597   8.3488  919.171   53.836  870.626   75.234  970.114   77.070  272.396   12.078  287.765   11.707 -15.36856 16.82077 
1 1 1    9  -13   38 o  203.626   10.556  486.026   49.108   0.0000   0.0000  486.026   49.108  ?   ?   203.626   10.556 0.000000 10.55604 
1 1 1    9  -13   39 o  124.571   10.006  182.916   28.333   0.0000   0.0000  182.916   28.333  ?   ?   124.571   10.006 0.000000 10.00570 
1 1 1    9  -13   40 o   39.498   10.039   19.079   9.1073   21.526   11.294   14.531   15.401   41.885   11.441   37.663   13.735 4.221642 17.87593 
1 1 1    9  -13   41 o  138.619   6.6401  224.096   21.039  204.084   28.456  248.228   31.248  131.075   9.5353  144.648   9.4755 -13.57356 13.44270 
1 1 1    9  -13   42 o   33.505   12.081   11.949   11.869   27.246   20.532   4.2700   14.547   47.051   15.964   30.496   12.660 16.55487 20.37455 
1 1 1    9  -13   43 o   59.590   10.135   43.790   13.349   45.815   22.017   42.613   16.787   58.524   15.969   57.584   13.023 0.9404182 20.60620 
1 1 1    9  -13   44 o   52.295   11.107   34.692   12.904   51.731   21.035   24.411   16.339   62.126   14.951   43.638   14.226 18.48859 20.63774 
1 1 1    9  -13   45 o   55.806   11.749   40.301   14.555   40.301   14.555   0.0000   0.0000   55.806   11.749  ?   ?  0.000000 11.74919 
1 1 1    9  -13   46 o   35.820   10.517   16.451   9.2017   10.170   12.103   25.055   14.165   31.414   12.027   43.217   13.136 -11.80322 17.81036 
1 1 1    9  -13   47 o   32.746   10.537   13.524   8.9809   10.788   11.750   17.369   13.928   31.472   11.897   37.029   13.116 -5.556850 17.70820 
1 1 1    9  -13   48 o  102.877   10.877  137.029   25.265   0.0000   0.0000  137.029   25.265  ?   ?   102.877   10.877 0.000000 10.87733 
1 1 1    9  -13   49 o   66.658   12.878   62.184   18.967   0.0000   0.0000   62.184   18.967  ?   ?    66.658   12.878 0.000000 12.87803 
1 1 1    9  -13   50 o   80.562   12.125   89.653   21.699   0.0000   0.0000   89.653   21.699  ?   ?    80.562   12.125 0.000000 12.12464 
1 1 1    9  -12    0 o  1566.58   35.625 28354.25  1279.41 28550.35  1808.18 28157.64  1810.54  1565.01   50.465  1553.98   50.892 11.03113 71.67109 
1 1 1    9  -12    1 o  714.492   16.967  5861.83  277.903  6258.95  391.851  5459.96  394.188  737.368   23.210  688.402   25.020 48.96619 34.12782 
1 1 1    9  -12    2 o  1311.24   42.525 19944.86  1276.59 19944.86  1276.59   0.0000   0.0000  1311.24   42.525  ?   ?  0.000000 42.52525 
1 1 1    9  -12    3 o  284.750   8.3771  930.583   54.624  897.408   76.264  965.531   78.276  279.434   11.933  289.872   11.804 -10.43857 16.78473 
1 1 1    9  -12    4 o  1164.61   26.540 15612.89  708.581 15201.21  1000.80 16026.67  1003.37  1145.94   38.150  1176.95   37.235 -31.00696 53.30902 
1 1 1    9  -12    5 o  611.485   20.888  4302.26  292.384   0.0000   0.0000  4302.26  292.384  ?   ?   611.485   20.888 0.000000 20.88848 
1 1 1    9  -12    6 o  1601.33   51.901 29907.17  1902.74 29907.17  1902.74   0.0000   0.0000  1601.33   51.901  ?   ?  0.000000 51.90082 
1 1 1    9  -12    7 o  680.702   22.753  5333.93  354.553  5333.93  354.553   0.0000   0.0000  680.702   22.753  ?   ?  0.000000 22.75286 
1 1 1    9  -12    8 o  564.273   19.268  3662.26  248.877  3662.26  248.877   0.0000   0.0000  564.273   19.268  ?   ?  0.000000 19.26788 
1 1 1    9  -12    9 o  494.613   12.207  2806.77  138.413  2876.31  194.849  2735.93  196.653  500.195   17.017  487.769   17.616 12.42566 24.49299 
1 1 1    9  -12   10 o  437.614   11.060  2198.20  110.863  2223.54  155.960  2172.31  157.621  439.832   15.492  434.702   15.843 5.129944 22.15888 
1 1 1    9  -12   11 o  936.576   21.544 10084.91  462.568 10144.49  653.395 10025.04  654.948  937.441   30.445  931.844   30.701 5.597290 43.23707 
1 1 1    9  -12   12 o  423.503   10.747  2058.73  104.251  2067.65  146.704  2049.63  148.173  424.126   15.113  422.254   15.333 1.871552 21.52865 
1 1 1    9  -12   13 o  441.266   15.780  2238.62  159.371   0.0000   0.0000  2238.62  159.371  ?   ?   441.266   15.780 0.000000 15.78010 
1 1 1    9  -12   14 f  347.198   13.218  1385.51  105.016   0.0000   0.0000  1385.51  105.016  ?   ?   347.198   13.218 0.000000 13.21819 
1 1 1    9  -12   15 o  1013.32   33.080 11882.79  767.405   0.0000   0.0000 11882.79  767.405  ?   ?   1013.32   33.080 0.000000 33.07965 
1 1 1    9  -12   16 o  603.524   14.399  4182.31  199.212  4335.00  281.123  4028.30  282.338  613.621   20.011  591.379   20.859 22.24261 28.90570 
1 1 1    9  -12   17 o  145.002   6.1138  241.512   20.277  251.516   28.423  231.144   28.936  147.844   8.4211  141.671   8.9555 6.172791 12.29295 
1 1 1    9  -12   18 o  305.154   8.4712  1068.96   59.203  990.789   83.186  1149.20   84.275  293.512   12.391  316.203   11.646 -22.69046 17.00489 
1 1 1    9  -12   19 o  273.440   7.9340  858.381   49.682  848.904   69.726  868.154   70.808  271.710   11.218  274.775   11.265 -3.065063 15.89798 
1 1 1    9  -12   20 o  462.435   11.481  2455.59  121.712  2437.68  171.601  2473.72  172.658  460.039   16.297  463.434   16.277 -3.395203 23.03340 
1 1 1    9  -12   21 o  480.666   11.858  2654.38  130.658  2652.04  184.310  2656.74  185.251  479.607   16.789  480.020   16.861 -0.4128723 23.79423 
1 1 1    9  -12   22 o  727.807   24.303  6149.96  404.918  6149.96  404.918   0.0000   0.0000  727.807   24.303  ?   ?  0.000000 24.30309 
1 1 1    9  -12   23 o  895.995   29.747  9406.19  610.169  9406.19  610.169   0.0000   0.0000  895.995   29.747  ?   ?  0.000000 29.74728 
1 1 1    9  -12   24 o  231.247   7.2698  614.464   38.491  604.834   54.122  624.320   54.753  229.136   10.330  232.810   10.284 -3.674301 14.57654 
1 1 1    9  -12   25 o  417.585   10.647  2007.55  101.837  2021.57  143.641  1993.39  144.400  418.140   15.009  415.166   15.198 2.973785 21.36008 
1 1 1    9  -12   26 f  296.559   11.838  1015.05   80.316  1015.05   80.316   0.0000   0.0000  296.559   11.838  ?   ?  0.000000 11.83771 
1 1 1    9  -12   27 o  346.130   9.2848  1379.41   73.607  1400.99  103.712  1357.52  104.485  348.080   13.020  342.558   13.331 5.522675 18.63414 
1 1 1    9  -12   28 o  189.352   9.5514  413.849   41.327   0.0000   0.0000  413.849   41.327  ?   ?   189.352   9.5514 0.000000 9.551352 
1 1 1    9  -12   29 o  412.621   15.130  1978.80  142.878   0.0000   0.0000  1978.80  142.878  ?   ?   412.621   15.130 0.000000 15.13046 
1 1 1    9  -12   30 o  197.150   9.7807  449.332   44.066   0.0000   0.0000  449.332   44.066  ?   ?   197.150   9.7807 0.000000 9.780669 
1 1 1    9  -12   31 o  258.727   11.005  775.399   65.122  775.399   65.122   0.0000   0.0000  258.727   11.005  ?   ?  0.000000 11.00478 
1 1 1    9  -12   32 o  230.751   7.3462  613.620   38.811  619.963   54.542  607.115   55.237  231.340   10.310  228.868   10.556 2.472473 14.75615 
1 1 1    9  -12   33 o  121.826   6.0584  171.099   16.867  155.455   23.510  187.693   24.213  115.704   8.9324  127.297   8.3431 -11.59232 12.22276 
1 1 1    9  -12   34 o   64.904   6.5049   48.965   9.5483   50.479   12.681   46.984   14.510   65.569   8.6468   62.879   10.431 2.689720 13.54920 
1 1 1    9  -12   35 o  225.051   10.312  588.470   53.061  588.470   53.061   0.0000   0.0000  225.051   10.312  ?   ?  0.000000 10.31226 
1 1 1    9  -12   36 o  305.689   12.302  1092.97   86.033  1092.97   86.033   0.0000   0.0000  305.689   12.302  ?   ?  0.000000 12.30195 
1 1 1    9  -12   37 o   39.150   9.6389   18.494   8.5921   31.461   12.515   6.9338   11.817   51.011   11.024   30.437   11.823 20.57343 16.16514 
1 1 1    9  -12   38 o   61.034   7.8958   43.840   10.789   48.321   14.736   38.663   15.839   63.554   10.480   56.273   12.593 7.281300 16.38330 
1 1 1    9  -12   39 o  169.455   10.097  337.107   39.046   0.0000   0.0000  337.107   39.046  ?   ?   169.455   10.097 0.000000 10.09702 
1 1 1    9  -12   40 o   78.242   11.484   73.898   19.986   0.0000   0.0000   73.898   19.986  ?   ?    78.242   11.484 0.000000 11.48427 
1 1 1    9  -12   41 o  110.123   6.4743  141.344   16.272  114.099   22.076  173.761   24.080   97.753   9.9915  121.359   8.7132 -23.60582 13.25706 
1 1 1    9  -12   42 o   61.259   7.7202   44.652   10.601   42.021   13.544   48.813   17.035   58.529   10.479   62.498   12.328 -3.969604 16.17994 
1 1 1    9  -12   43 o   61.540   9.9766   46.413   13.593   52.986   22.166   42.452   17.209   63.424   15.401   57.498   13.317 5.925903 20.36060 
1 1 1    9  -12   44 f  118.887   7.2083  167.240   19.553  148.376   28.829  183.311   26.609  109.218   11.696  123.098   9.5029 -13.88026 15.07017 
1 1 1    9  -12   45 o   94.633   10.594  111.351   22.589   0.0000   0.0000  111.351   22.589  ?   ?    94.633   10.594 0.000000 10.59418 
1 1 1    9  -12   46 o   16.725   8.0107 -11.2101   8.7668 -11.2101   8.7668   0.0000   0.0000   16.725   8.0107  ?   ?  0.000000 8.010660 
1 1 1    9  -12   47 o   94.428   6.9879  107.080   15.020  109.484   20.050  104.006   22.672   93.762   9.4573   89.942   11.241 3.819778 14.68995 
1 1 1    9  -12   48 o  114.647   9.4997  164.801   24.743  164.801   24.743   0.0000   0.0000  114.647   9.4997  ?   ?  0.000000 9.499721 
1 1 1    9  -12   49 o   81.348   7.4168   81.209   13.679   83.903   18.209   77.720   20.726   80.546   10.082   75.389   12.425 5.157516 16.00040 
1 1 1    9  -12   50 o   42.235   13.963   26.368   15.718   0.0000   0.0000   26.368   15.718  ?   ?    42.235   13.963 0.000000 13.96282 
1 1 1    9  -11    0 o  332.434   9.3505  1268.38   71.188  1315.34  100.037  1220.20  101.326  338.340   12.921  325.810   13.596 12.52988 18.75668 
1 1 1    9  -11    1 o  708.551   16.751  5764.21  272.093  5659.95  383.801  5869.56  385.802  701.101   23.915  714.021   23.602 -12.92084 33.60013 
1 1 1    9  -11    2 o  377.414   14.206  1636.98  122.688  1636.98  122.688   0.0000   0.0000  377.414   14.206  ?   ?  0.000000 14.20565 
1 1 1    9  -11    3 o  502.154   12.450  2893.03  143.314  2796.74  201.659  2991.29  203.711  493.158   17.867  510.081   17.447 -16.92334 24.97238 
1 1 1    9  -11    4 o  651.941   22.119  4892.11  330.093   0.0000   0.0000  4892.11  330.093  ?   ?   651.941   22.119 0.000000 22.11866 
1 1 1    9  -11    5 o  545.864   13.350  3419.20  167.054  3540.63  235.178  3295.52  237.338  554.880   18.514  535.222   19.375 19.65753 26.79898 
1 1 1    9  -11    6 o  808.608   18.795  7511.29  348.401  7342.68  491.617  7681.42  493.817  798.100   26.909  816.404   26.420 -18.30420 37.71068 
1 1 1    9  -11    7 o  398.232   14.572  1822.65  132.810  1822.65  132.810   0.0000   0.0000  398.232   14.572  ?   ?  0.000000 14.57232 
1 1 1    9  -11    8 o  164.995   9.0232  313.132   34.000  313.132   34.000   0.0000   0.0000  164.995   9.0232  ?   ?  0.000000 9.023195 
1 1 1    9  -11    9 o  647.292   21.734  4822.12  322.052  4822.12  322.052   0.0000   0.0000  647.292   21.734  ?   ?  0.000000 21.73419 
1 1 1    9  -11   10 o  565.020   13.665  3663.58  176.998  3856.93  249.477  3467.61  251.159  579.131   18.816  548.974   19.990 30.15765 27.45298 
1 1 1    9  -11   11 o  402.623   10.348  1860.57   95.428  1805.44  134.199  1916.97  135.724  396.329   14.797  408.424   14.519 -12.09467 20.73014 
1 1 1    9  -11   12 o  1024.94   23.462 12083.56  551.267 12035.38  778.858 12131.93  780.362  1020.54   33.336  1024.65   33.266 -4.107056 47.09457 
1 1 1    9  -11   13 o  926.451   21.323  9867.66  452.861  9983.97  639.687  9750.80  641.199  930.051   30.042  919.021   30.477 11.02917 42.79452 
1 1 1    9  -11   14 o  546.841   13.182  3431.70  165.248  3306.70  232.979  3558.25  234.420  536.113   18.987  556.215   18.410 -20.10223 26.44649 
1 1 1    9  -11   15 o  522.025   18.074  3134.67  215.970   0.0000   0.0000  3134.67  215.970  ?   ?   522.025   18.074 0.000000 18.07423 
1 1 1    9  -11   16 o  496.113   17.323  2831.13  196.716   0.0000   0.0000  2831.13  196.716  ?   ?   496.113   17.323 0.000000 17.32311 
1 1 1    9  -11   17 o  906.583   20.883  9454.87  434.013  9515.69  613.125  9393.78  614.450  907.393   29.514  901.490   29.773 5.902832 41.92287 
1 1 1    9  -11   18 o  150.518   6.1666  260.211   21.233  267.866   29.719  252.230   30.347  152.582   8.5304  148.015   8.9858 4.566818 12.39003 
1 1 1    9  -11   19 o  686.743   16.145  5420.43  254.172  5465.01  358.834  5375.53  360.076  688.271   22.774  682.554   23.045 5.716858 32.39944 
1 1 1    9  -11   20 f  273.911   7.9410  861.348   49.811  847.650   69.996  875.403   70.901  271.502   11.271  275.921   11.232 -4.419342 15.91201 
1 1 1    9  -11   21 o  616.656   14.666  4371.93  207.333  4369.89  292.660  4373.99  293.769  615.230   20.780  615.504   20.850 -0.2736816 29.43698 
1 1 1    9  -11   22 o  634.800   15.045  4636.96  218.942  4494.82  309.089  4780.11  310.175  623.329   21.663  642.986   21.071 -19.65747 30.22099 
1 1 1    9  -11   23 o  686.334   23.026  5465.49  361.781  5465.49  361.781   0.0000   0.0000  686.334   23.026  ?   ?  0.000000 23.02638 
1 1 1    9  -11   24 o  461.464   16.297  2460.26  172.128  2460.26  172.128   0.0000   0.0000  461.464   16.297  ?   ?  0.000000 16.29663 
1 1 1    9  -11   25 o  261.668   7.7651  786.928   46.528  755.194   65.351  819.550   66.260  255.963   11.164  266.705   10.860 -10.74203 15.57485 
1 1 1    9  -11   26 o  533.434   13.007  3280.93  159.057  3438.96  224.546  3121.77  225.339  544.372   18.018  518.274   18.998 26.09778 26.18363 
1 1 1    9  -11   27 o  273.120   11.259  860.850   70.344  860.850   70.344   0.0000   0.0000  273.120   11.259  ?   ?  0.000000 11.25917 
1 1 1    9  -11   28 o  298.556   8.4203  1025.85   57.573  1001.65   80.990  1050.57   81.858  294.390   12.026  301.538   11.865 -7.147858 16.89404 
1 1 1    9  -11   29 o  273.250   11.416  863.110   71.355   0.0000   0.0000  863.110   71.355  ?   ?   273.250   11.416 0.000000 11.41617 
1 1 1    9  -11   30 o  465.486   16.690  2527.92  177.811   0.0000   0.0000  2527.92  177.811  ?   ?   465.486   16.690 0.000000 16.69003 
1 1 1    9  -11   31 o  260.672   7.8056  782.797   46.592  777.013   65.402  788.757   66.391  259.056   11.038  260.990   11.122 -1.934021 15.66961 
1 1 1    9  -11   32 o  433.454   11.044  2175.31  109.647  2133.30  154.537  2217.90  155.597  427.010   15.814  435.518   15.610 -8.507874 22.22061 
1 1 1    9  -11   33 o  423.102   10.837  2073.98  105.025  1924.88  147.874  2225.74  149.189  405.085   15.955  436.245   14.940 -31.15970 21.85780 
1 1 1    9  -11   34 o  303.600   8.5749  1064.68   59.621  946.838   83.598  1186.66   85.054  284.927   12.831  319.518   11.631 -34.59103 17.31856 
1 1 1    9  -11   35 o   77.079   6.3012   68.832   11.037   58.169   14.775   82.296   16.602   70.308   9.4023   83.955   8.7548 -13.64615 12.84715 
1 1 1    9  -11   36 o  211.316   10.090  519.112   48.738  519.112   48.738   0.0000   0.0000  211.316   10.090  ?   ?  0.000000 10.08998 
1 1 1    9  -11   37 o  205.059   10.069  489.612   47.186  489.612   47.186   0.0000   0.0000  205.059   10.069  ?   ?  0.000000 10.06851 
1 1 1    9  -11   38 o  107.716   6.4119  134.313   15.761  122.502   22.104  146.529   22.480  102.229   9.5423  112.050   8.8229 -9.820694 12.99607 
1 1 1    9  -11   39 o  244.992   7.7685  696.495   43.575  633.995   60.464  764.033   62.854  232.092   11.399  255.185   10.769 -23.09326 15.68120 
1 1 1    9  -11   40 o  130.941   6.6330  199.064   19.846  215.197   26.817  179.532   29.508  135.556   8.6752  123.124   10.556 12.43217 13.66348 
1 1 1    9  -11   41 o   67.673   12.379   56.383   18.497   0.0000   0.0000   56.383   18.497  ?   ?    67.673   12.379 0.000000 12.37928 
1 1 1    9  -11   42 o   71.564   7.1854   60.366   11.629   51.138   15.006   74.240   18.399   64.797   10.458   78.311   10.514 -13.51355 14.82966 
1 1 1    9  -11   43 o  137.192   6.6175  220.405   20.751  197.845   27.930  248.200   31.002  128.495   9.5501  144.060   9.4394 -15.56552 13.42782 
1 1 1    9  -11   44 o   19.893   9.1372  -6.1481   9.5121 -13.6378   17.685  -3.0991   11.283   25.920   12.096   23.418   10.425 2.501188 15.96827 
1 1 1    9  -11   45 o   49.875   9.2569   30.861   10.194   34.742   13.414   25.554   15.685   52.037   11.546   44.267   13.888 7.770477 18.06058 
1 1 1    9  -11   46 o   97.345   6.8971  112.951   15.292  102.803   20.528  125.604   22.921   90.954   10.010  100.566   10.078 -9.611847 14.20463 
1 1 1    9  -11   47 o   69.820   10.396   61.923   16.133   61.923   16.133   0.0000   0.0000   69.820   10.396  ?   ?  0.000000 10.39622 
1 1 1    9  -11   48 o   90.739   7.0857   99.318   14.622  114.629   19.594   80.075   21.967   96.100   8.9988   77.234   12.859 18.86565 15.69481 
1 1 1    9  -11   49 o   30.373   12.212   8.7800   13.013   0.0000   0.0000   8.7800   13.013  ?   ?    30.373   12.212 0.000000 12.21203 
1 1 1    9  -11   50 o   48.857   9.5157   31.197   10.274   36.831   13.508   23.461   15.827   51.678   11.678   40.310   14.004 11.36736 18.23451 
1 1 1    9  -11   51 o   21.126   9.8415  -7.1591   11.624   0.0000   0.0000  -7.1591   11.624  ?   ?    21.126   9.8415 0.000000 9.841456 
1 1 1    9  -10    0 o  242.242   7.8808  673.581   43.706  692.341   61.378  654.284   62.251  245.436   10.936  238.551   11.416 6.884857 15.80929 
1 1 1    9  -10    1 o  1065.38   34.792 13122.24  848.585 13122.24  848.585   0.0000   0.0000  1065.38   34.792  ?   ?  0.000000 34.79159 
1 1 1    9  -10    2 o  420.095   10.933  2025.78  105.202  2023.79  148.053  2027.81  149.515  419.588   15.418  419.994   15.556 -0.4061279 21.90215 
1 1 1    9  -10    3 o  459.255   16.608  2425.20  174.568   0.0000   0.0000  2425.20  174.568  ?   ?   459.255   16.608 0.000000 16.60837 
1 1 1    9  -10    4 o  276.404   8.3043  876.913   52.560  948.780   73.633  802.258   75.048  287.363   11.199  264.126   12.429 23.23691 16.73035 
1 1 1    9  -10    5 o  448.228   11.373  2306.45  116.766  2240.53  164.172  2373.93  166.109  441.410   16.252  454.403   15.971 -12.99228 22.78570 
1 1 1    9  -10    6 o  721.425   16.955  5977.81  280.400  5855.64  395.474  6101.32  397.626  712.846   24.236  727.722   23.867 -14.87537 34.01472 
1 1 1    9  -10    7 o  1503.85   34.303 26139.68  1182.59 27313.88  1671.41 24962.59  1673.46  1530.64   47.691  1461.99   50.005 68.65259 69.10104 
1 1 1    9  -10    8 o  291.926   8.3876  978.107   56.074  910.973   78.426  1048.32   80.203  281.506   12.182  302.056   11.604 -20.55011 16.82403 
1 1 1    9  -10    9 o  842.959   27.721  8196.21  534.963  8196.21  534.963   0.0000   0.0000  842.959   27.721  ?   ?  0.000000 27.72099 
1 1 1    9  -10   10 o  1404.60   45.523 22947.37  1463.90 22947.37  1463.90   0.0000   0.0000  1404.60   45.523  ?   ?  0.000000 45.52325 
1 1 1    9  -10   11 o  423.682   10.802  2060.44  104.835  2133.13  147.509  1986.25  149.019  430.823   14.958  415.652   15.667 15.17059 21.66126 
1 1 1    9  -10   12 o  443.825   11.163  2261.05  113.491  2253.92  159.762  2268.31  161.249  442.812   15.763  444.217   15.860 -1.405609 22.36105 
1 1 1    9  -10   13 o  489.894   12.072  2753.46  135.571  2822.97  191.061  2682.97  192.397  495.537   16.843  483.029   17.404 12.50797 24.21945 
1 1 1    9  -10   14 o  1037.32   23.792 12379.22  565.771 12894.88  799.387 11861.66  800.858  1056.39   33.050  1012.76   34.545 43.62732 47.80839 
1 1 1    9  -10   15 o  1170.40   26.708 15777.45  716.590 16122.64  1012.68 15431.25  1014.15  1179.80   37.490  1153.91   38.391 25.89233 53.65993 
1 1 1    9  -10   16 o  605.794   20.533  4224.00  284.733   0.0000   0.0000  4224.00  284.733  ?   ?   605.794   20.533 0.000000 20.53254 
1 1 1    9  -10   17 o  585.882   19.931  3951.05  267.308   0.0000   0.0000  3951.05  267.308  ?   ?   585.882   19.931 0.000000 19.93126 
1 1 1    9  -10   18 o  585.531   14.048  3936.25  188.572  4230.66  266.060  3639.08  267.306  606.304   19.166  562.065   20.781 44.23853 28.27019 
1 1 1    9  -10   19 o  790.408   18.342  7183.45  332.349  7057.97  469.328  7309.67  470.699  781.768   26.225  795.687   25.839 -13.91907 36.81588 
1 1 1    9  -10   20 o  834.286   19.276  8009.65  368.664  7669.33  520.680  8351.78  522.061  814.139   27.939  849.937   26.827 -35.79791 38.73401 
1 1 1    9  -10   21 o  253.427   7.5954  737.349   44.077  706.088   61.759  769.804   62.926  247.775   10.900  258.754   10.631 -10.97882 15.22552 
1 1 1    9  -10   22 o  233.413   7.2951  625.588   38.987  613.042   54.673  638.568   55.611  230.850   10.358  235.619   10.321 -4.769363 14.62162 
1 1 1    9  -10   23 o  678.971   16.016  5309.12  249.296  5357.32  352.006  5260.60  353.112  680.095   22.609  673.833   22.892 6.261963 32.17518 
1 1 1    9  -10   24 o  590.823   14.154  4019.24  191.706  4026.80  270.559  4011.61  271.671  589.716   20.042  588.565   20.165 1.150452 28.43087 
1 1 1    9  -10   25 o  650.843   21.996  4924.50  327.720  4924.50  327.720   0.0000   0.0000  650.843   21.996  ?   ?  0.000000 21.99647 
1 1 1    9  -10   26 o  371.256   13.780  1591.67  117.079  1591.67  117.079   0.0000   0.0000  371.256   13.780  ?   ?  0.000000 13.78038 
1 1 1    9  -10   27 o  145.408   6.1726  243.135   20.529  247.664   28.680  238.376   29.398  146.542   8.5747  143.717   8.9678 2.825851 12.40754 
1 1 1    9  -10   28 o  499.854   17.615  2905.90  201.538   0.0000   0.0000  2905.90  201.538  ?   ?   499.854   17.615 0.000000 17.61545 
1 1 1    9  -10   29 o  208.622   6.9788  500.617   33.329  528.580   46.757  471.731   47.522  214.055   9.5526  202.086   10.292 11.96960 14.04182 
1 1 1    9  -10   30 o  330.760   12.901  1267.45   97.632   0.0000   0.0000  1267.45   97.632  ?   ?   330.760   12.901 0.000000 12.90064 
1 1 1    9  -10   31 o  226.106   10.396  591.310   53.741   0.0000   0.0000  591.310   53.741  ?   ?   226.106   10.396 0.000000 10.39582 
1 1 1    9  -10   32 o  232.277   10.384  624.551   55.155  624.551   55.155   0.0000   0.0000  232.277   10.384  ?   ?  0.000000 10.38438 
1 1 1    9  -10   33 o  315.835   8.7840  1151.54   63.537  1059.69   89.188  1246.20   90.538  301.715   12.925  327.547   12.078 -25.83264 17.68975 
1 1 1    9  -10   34 o  245.908   7.6089  697.447   42.842  628.027   59.912  770.089   61.287  232.465   11.276  257.729   10.394 -25.26370 15.33585 
1 1 1    9  -10   35 o  368.922   9.8303  1576.09   83.064  1540.02  116.898  1612.87  118.051  362.736   14.085  371.331   13.892 -8.595581 19.78316 
1 1 1    9  -10   36 o   81.705   6.6060   77.387   12.268   79.847   17.398   74.954   17.301   82.547   9.3590   79.891   9.6413 2.656174 13.43670 
1 1 1    9  -10   37 o  228.363   10.514  607.444   54.896  607.444   54.896   0.0000   0.0000  228.363   10.514  ?   ?  0.000000 10.51437 
1 1 1    9  -10   38 o  146.128   9.2083  248.716   30.690  248.716   30.690   0.0000   0.0000  146.128   9.2083  ?   ?  0.000000 9.208345 
1 1 1    9  -10   39 o  149.846   9.4658  262.430   32.350   0.0000   0.0000  262.430   32.350  ?   ?   149.846   9.4658 0.000000 9.465841 
1 1 1    9  -10   40 o  226.678   7.4571  596.781   38.698  584.675   53.962  609.600   55.525  222.887   10.591  227.551   10.674 -4.664825 15.03689 
1 1 1    9  -10   41 o  248.180   7.8422  718.756   44.561  650.560   61.704  793.093   64.422  233.680   11.554  258.602   10.891 -24.92122 15.87825 
1 1 1    9  -10   42 o  100.063   10.332  120.088   23.360   0.0000   0.0000  120.088   23.360  ?   ?   100.063   10.332 0.000000 10.33220 
1 1 1    9  -10   43 o  128.596   6.5655  193.450   19.291  178.602   25.896  211.966   28.917  122.310   9.3055  133.169   9.5353 -10.85896 13.32341 
1 1 1    9  -10   44 o   55.913   7.7661   37.549   9.6860   47.270   12.201   20.982   15.928   62.494   8.7564   41.482   14.061 21.01183 16.56483 
1 1 1    9  -10   45 o  105.263   6.7450  130.939   16.191  111.938   21.737  154.618   24.265   95.539   10.076  112.832   9.4683 -17.29271 13.82688 
1 1 1    9  -10   46 o   20.808   8.9823  -0.0577   7.8175  -3.0989   10.029   4.6508   12.479   21.781   9.7532   28.387   11.750 -6.606134 15.27025 
1 1 1    9  -10   47 o   33.677   10.300   14.350   8.6912   16.617   11.280   11.037   13.635   36.145   11.822   32.829   12.714 3.315624 17.36106 
1 1 1    9  -10   49 o   51.789   11.877   36.363   13.800   36.363   13.800   0.0000   0.0000   51.789   11.877  ?   ?  0.000000 11.87704 
1 1 1    9  -10   50 o   60.587   8.2694   46.166   11.186   60.335   14.661   26.423   17.305   68.380   9.6179   42.382   14.648 25.99792 17.52344 
1 1 1    9  -10   51 o   50.199   10.725   34.008   11.967   21.525   15.916   50.244   18.152   38.886   13.994   58.642   13.743 -19.75681 19.61387 
1 1 1    9   -9    0 o  503.797   17.847  2919.06  205.792  2919.06  205.792   0.0000   0.0000  503.797   17.847  ?   ?  0.000000 17.84680 
1 1 1    9   -9    1 o  409.642   10.779  1926.36  101.133  1964.80  142.571  1887.43  143.481  413.415   15.069  405.150   15.477 8.265381 21.60068 
1 1 1    9   -9    2 o  1034.37   33.924 12383.40  803.340   0.0000   0.0000 12383.40  803.340  ?   ?   1034.37   33.924 0.000000 33.92447 
1 1 1    9   -9    3 o  782.020   18.291  7028.53  327.907  6602.40  463.032  7457.23  464.431  756.332   26.748  804.161   25.224 -47.82959 36.76530 
1 1 1    9   -9    4 o  370.609   9.9557  1576.78   84.507  1540.11  118.812  1614.33  120.223  365.977   14.188  374.718   14.020 -8.741547 19.94673 
1 1 1    9   -9    5 o  1019.30   23.467 11964.76  548.344 12080.54  774.645 11848.50  776.309  1021.33   33.129  1011.34   33.530 9.992981 47.13636 
1 1 1    9   -9    6 o  852.190   19.790  8352.14  386.617  8294.32  545.787  8410.37  547.737  847.331   28.137  853.268   28.040 -5.936462 39.72301 
1 1 1    9   -9    7 o  246.446   7.7281  697.202   43.607  719.352   60.970  674.004   62.395  250.170   10.656  242.100   11.273 8.070129 15.51215 
1 1 1    9   -9    8 o  1170.40   26.859 15794.87  720.640 16677.85  1018.19 14908.60  1020.09  1198.89   37.091  1132.59   39.348 66.30420 54.07454 
1 1 1    9   -9    9 o  1447.05   32.936 24207.88  1092.59 24289.07  1544.15 24126.46  1546.16  1442.53   46.756  1437.56   46.980 4.965698 66.28153 
1 1 1    9   -9   10 o  781.552   25.841  7044.16  462.340  7044.16  462.340   0.0000   0.0000  781.552   25.841  ?   ?  0.000000 25.84058 
1 1 1    9   -9   11 o  422.555   15.195  2052.62  146.949  2052.62  146.949   0.0000   0.0000  422.555   15.195  ?   ?  0.000000 15.19469 
1 1 1    9   -9   12 o  484.401   16.918  2698.00  187.577  2698.00  187.577   0.0000   0.0000  484.401   16.918  ?   ?  0.000000 16.91777 
1 1 1    9   -9   13 o  832.120   19.227  7955.82  366.780  7647.88  517.963  8265.53  519.449  814.326   27.787  846.787   26.793 -32.46045 38.59991 
1 1 1    9   -9   14 o  391.651   10.118  1760.53   90.763  1720.59  127.693  1801.31  129.034  386.914   14.422  395.910   14.240 -8.996399 20.26742 
1 1 1    9   -9   15 o  672.855   15.852  5197.83  244.514  5246.61  345.069  5148.64  346.527  675.097   22.327  668.717   22.637 6.380493 31.79551 
1 1 1    9   -9   16 o  718.388   16.853  5926.85  277.554  6206.28  391.809  5645.38  393.236  734.118   23.311  699.943   24.545 34.17456 33.85055 
1 1 1    9   -9   17 o  424.409   15.299  2070.76  148.601   0.0000   0.0000  2070.76  148.601  ?   ?   424.409   15.299 0.000000 15.29852 
1 1 1    9   -9   18 o  444.078   15.834  2267.68  160.933   0.0000   0.0000  2267.68  160.933  ?   ?   444.078   15.834 0.000000 15.83370 
1 1 1    9   -9   19 o  157.411   6.2342  284.552   22.452  294.437   31.392  274.201   32.124  159.993   8.5905  154.345   9.1198 5.648438 12.52865 
1 1 1    9   -9   20 o  660.424   15.590  5011.08  236.034  5092.29  333.110  4929.21  334.499  664.643   21.892  653.824   22.350 10.81921 31.28564 
1 1 1    9   -9   21 o  220.794   7.0828  559.670   35.804  541.345   50.048  578.879   51.242  216.965   10.090  224.383   9.9868 -7.418381 14.19659 
1 1 1    9   -9   22 o  133.689   5.9694  205.365   18.249  205.609   25.419  205.105   26.214  133.612   8.3404  133.426   8.6163 0.1861572 11.99176 
1 1 1    9   -9   23 o  303.952   8.4810  1061.02   59.038  1070.14   82.919  1051.64   84.077  304.974   11.883  302.295   12.157 2.678680 17.00001 
1 1 1    9   -9   24 o  427.375   10.799  2099.83  105.718  2011.46  148.896  2189.67  150.125  417.600   15.581  435.821   15.049 -18.22073 21.66153 
1 1 1    9   -9   25 o  299.666   11.867  1034.48   81.359  1034.48   81.359   0.0000   0.0000  299.666   11.867  ?   ?  0.000000 11.86664 
1 1 1    9   -9   26 o  166.171   8.9565  318.172   33.993  318.172   33.993   0.0000   0.0000  166.171   8.9565  ?   ?  0.000000 8.956532 
1 1 1    9   -9   27 o  146.546   8.6721  247.664   29.004  247.664   29.004   0.0000   0.0000  146.546   8.6721  ?   ?  0.000000 8.672083 
1 1 1    9   -9   28 f  256.643   7.7053  757.467   45.282  762.010   63.583  752.791   64.504  257.002   10.816  255.405   11.043 1.597168 15.45763 
1 1 1    9   -9   29 o   70.273   5.9218   57.096   9.4511   49.179   13.088   65.724   13.662   64.758   9.0641   75.184   8.0521 -10.42565 12.12412 
1 1 1    9   -9   30 o  238.947   7.4336  656.975   40.670  644.463   57.023  669.929   58.021  236.195   10.558  240.829   10.535 -4.634354 14.91493 
1 1 1    9   -9   31 o  102.731   8.5113  122.324   19.865   0.0000   0.0000  122.324   19.865  ?   ?   102.731   8.5113 0.000000 8.511314 
1 1 1    9   -9   32 o  131.430   8.9593  200.013   26.833   0.0000   0.0000  200.013   26.833  ?   ?   131.430   8.9593 0.000000 8.959301 
1 1 1    9   -9   33 o   91.498   6.0222   96.648   12.562   98.575   17.106   94.394   18.506   92.135   8.1838   90.005   9.0937 2.130264 12.23397 
1 1 1    9   -9   34 o   93.345   6.3044  100.675   13.412  100.949   18.921  100.399   19.013   93.095   8.9769   92.826   9.0496 0.2685242 12.74680 
1 1 1    9   -9   35 o  172.530   6.6802  343.159   26.371  345.609   36.990  340.626   37.607  172.667   9.3801  171.366   9.6115 1.300919 13.43009 
1 1 1    9   -9   36 o  184.479   6.8445  392.575   28.896  394.478   40.502  390.602   41.237  184.359   9.6166  183.395   9.8446 0.9649658 13.76206 
1 1 1    9   -9   37 o  129.040   6.3751  192.275   18.800  184.329   26.330  200.540   26.854  125.837   9.1906  131.326   8.9737 -5.489639 12.84497 
1 1 1    9   -9   38 o  296.624   12.131  1030.61   82.315  1030.61   82.315   0.0000   0.0000  296.624   12.131  ?   ?  0.000000 12.13080 
1 1 1    9   -9   39 o  173.728   9.4948  352.169   37.670  352.169   37.670   0.0000   0.0000  173.728   9.4948  ?   ?  0.000000 9.494793 
1 1 1    9   -9   40 o  112.398   6.3623  146.468   16.327  145.760   22.629  147.236   23.579  111.517   8.9262  111.988   9.2672 -0.4714584 12.86694 
1 1 1    9   -9   41 o   44.824   8.4323   24.183   8.3468   18.950   11.556   29.890   12.069   39.635   11.825   49.387   10.948 -9.751785 16.11441 
1 1 1    9   -9   42 f   44.702   9.0894   24.317   8.9969   22.519   11.206   27.579   15.092   42.680   11.283   47.020   13.370 -4.340115 17.49459 
1 1 1    9   -9   43 o  113.544   10.083  154.791   25.972   0.0000   0.0000  154.791   25.972  ?   ?   113.544   10.083 0.000000 10.08269 
1 1 1    9   -9   44 o   94.369   6.6198  104.696   14.230  102.347   18.719  107.912   21.903   92.354   8.9539   94.184   10.313 -1.830391 13.65729 
1 1 1    9   -9   45 o  109.103   10.297  145.670   25.449   0.0000   0.0000  145.670   25.449  ?   ?   109.103   10.297 0.000000 10.29667 
1 1 1    9   -9   46 o   57.850   11.127   42.649   14.220   42.649   14.220   0.0000   0.0000   57.850   11.127  ?   ?  0.000000 11.12668 
1 1 1    9   -9   47 o   69.038   7.5035   57.628   11.685   54.478   15.530   61.737   17.739   65.408   10.728   69.158   11.599 -3.749298 15.80009 
1 1 1    9   -9   48 o   24.609   10.793  -0.4909   11.670   0.0000   0.0000  -0.4909   11.670  ?   ?    24.609   10.793 0.000000 10.79333 
1 1 1    9   -9   49 o   36.829   12.025   17.899   11.673   17.899   11.673   0.0000   0.0000   36.829   12.025  ?   ?  0.000000 12.02503 
1 1 1    9   -9   50 o   16.083   7.7322 -10.8031   8.3432 -10.8031   8.3432   0.0000   0.0000   16.083   7.7322  ?   ?  0.000000 7.732158 
1 1 1    9   -9   51 o   36.667   11.990   18.473   11.603   25.869   13.990   2.1734   20.768   42.368   13.088   31.319   14.029 11.04913 19.18617 
1 1 1    9   -8    0 o  574.395   14.056  3787.58  185.092  3792.19  261.153  3782.94  262.369  573.960   19.878  573.244   19.996 0.7156372 28.19511 
1 1 1    9   -8    1 o  504.099   17.942  2924.41  207.005   0.0000   0.0000  2924.41  207.005  ?   ?   504.099   17.942 0.000000 17.94155 
1 1 1    9   -8    2 o  322.014   9.1728  1190.44   67.645  1199.65   95.267  1181.07   96.066  323.010   12.891  320.479   13.104 2.531036 18.38182 
1 1 1    9   -8    3 o  491.966   12.376  2780.10  139.462  2951.60  196.726  2606.84  197.735  506.459   16.968  475.786   18.162 30.67252 24.85527 
1 1 1    9   -8    4 o  368.699   9.9652  1560.87   84.151  1586.36  118.502  1534.94  119.520  371.393   13.943  365.284   14.300 6.109344 19.97288 
1 1 1    9   -8    5 o  259.103   8.0182  770.764   47.569  745.353   66.738  797.008   67.822  254.572   11.465  263.278   11.263 -8.705566 16.07196 
1 1 1    9   -8    6 o  343.705   9.4461  1356.35   74.358  1391.73  104.532  1320.11  105.794  347.892   13.131  338.765   13.651 9.127472 18.94087 
1 1 1    9   -8    7 f  509.074   12.577  2975.36  146.777  2917.45  206.791  3034.16  208.366  503.355   17.950  513.364   17.732 -10.00900 25.23108 
1 1 1    9   -8    8 o  352.740   9.5292  1428.53   76.986  1379.82  108.094  1478.67  109.673  346.369   13.640  358.603   13.364 -12.23447 19.09593 
1 1 1    9   -8    9 o  717.072   16.853  5909.72  277.042  5775.89  390.894  6044.79  392.704  707.500   24.136  723.886   23.696 -16.38629 33.82421 
1 1 1    9   -8   10 o  509.665   17.876  2989.53  208.533   0.0000   0.0000  2989.53  208.533  ?   ?   509.665   17.876 0.000000 17.87570 
1 1 1    9   -8   11 o  625.521   21.110  4506.43  302.282  4506.43  302.282   0.0000   0.0000  625.521   21.110  ?   ?  0.000000 21.11028 
1 1 1    9   -8   12 o  368.788   13.720  1563.29  115.792  1563.29  115.792   0.0000   0.0000  368.788   13.720  ?   ?  0.000000 13.72025 
1 1 1    9   -8   13 o  1088.78   35.401 13721.18  882.421 13721.18  882.421   0.0000   0.0000  1088.78   35.401  ?   ?  0.000000 35.40095 
1 1 1    9   -8   14 o  1011.76   23.172 11775.20  537.446 11683.97  759.321 11866.78  760.808  1005.48   32.987  1013.37   32.793 -7.891968 46.51368 
1 1 1    9   -8   15 o  830.361   27.354  7949.89  519.981   0.0000   0.0000  7949.89  519.981  ?   ?   830.361   27.354 0.000000 27.35360 
1 1 1    9   -8   16 o  1531.68   34.715 27102.98  1218.96 26695.33  1723.07 27511.38  1724.67  1513.11   49.742  1536.46   49.028 -23.34644 69.84254 
1 1 1    9   -8   17 o  433.822   10.924  2160.34  108.551  2128.63  152.777  2192.67  154.262  430.305   15.513  436.746   15.432 -6.440308 21.88119 
1 1 1    9   -8   18 o  1360.93   44.187 21555.20  1376.74   0.0000   0.0000 21555.20  1376.74  ?   ?   1360.93   44.187 0.000000 44.18672 
1 1 1    9   -8   19 o  383.426   14.165  1690.11  124.295   0.0000   0.0000  1690.11  124.295  ?   ?   383.426   14.165 0.000000 14.16510 
1 1 1    9   -8   20 o  272.168   11.307  851.494   70.392   0.0000   0.0000  851.494   70.392  ?   ?   272.168   11.307 0.000000 11.30659 
1 1 1    9   -8   21 o  848.497   19.690  8284.80  383.001  8747.76  540.928  7819.37  542.366  869.925   27.158  821.980   28.827 47.94574 39.60493 
1 1 1    9   -8   22 o  123.938   5.9507  176.546   16.858  182.298   23.446  170.391   24.255  125.797   8.1745  121.554   8.7632 4.243652 11.98397 
1 1 1    9   -8   23 o  510.939   12.464  2999.03  145.986  2945.21  205.785  3053.56  207.131  505.438   17.788  514.697   17.581 -9.258789 25.00968 
1 1 1    9   -8   24 o  450.216   15.931  2336.90  164.163  2336.90  164.163   0.0000   0.0000  450.216   15.931  ?   ?  0.000000 15.93095 
1 1 1    9   -8   25 f  347.699   9.2845  1389.39   73.939  1368.25  103.975  1411.03  105.166  344.577   13.187  349.938   13.133 -5.360321 18.61096 
1 1 1    9   -8   26 o  218.324   7.0832  547.674   35.404  554.660   49.642  540.442   50.507  219.463   9.8926  216.594   10.201 2.869095 14.20976 
1 1 1    9   -8   28 o  231.347   10.267  617.143   54.313  617.143   54.313   0.0000   0.0000  231.347   10.267  ?   ?  0.000000 10.26650 
1 1 1    9   -8   29 o  117.149   5.9316  157.953   15.878  154.270   22.081  161.897   22.849  115.531   8.3943  118.357   8.4772 -2.826469 11.93009 
1 1 1    9   -8   30 o  118.326   5.9199  161.164   16.007  153.978   22.158  169.008   23.149  115.393   8.4346  120.925   8.4029 -5.532707 11.90592 
1 1 1    9   -8   31 o  255.879   7.7211  753.735   45.239  697.132   63.246  813.035   64.735  245.466   11.269  265.250   10.668 -19.78400 15.51776 
1 1 1    9   -8   32 o  259.515   11.225  779.878   66.623   0.0000   0.0000  779.878   66.623  ?   ?   259.515   11.225 0.000000 11.22509 
1 1 1    9   -8   33 o  102.554   8.9332  122.186   20.793   0.0000   0.0000  122.186   20.793  ?   ?   102.554   8.9332 0.000000 8.933173 
1 1 1    9   -8   34 o  112.894   6.2399  147.011   16.086  161.165   22.611  132.505   22.891  117.928   8.4190  106.705   9.4556 11.22280 12.66045 
1 1 1    9   -8   35 o  222.462   7.3209  570.705   37.284  586.660   52.213  554.105   53.259  224.933   10.152  218.458   10.667 6.474060 14.72558 
1 1 1    9   -8   36 o  231.168   7.4697  616.699   39.533  624.289   55.364  608.803   56.468  231.843   10.444  228.841   10.794 3.001831 15.01949 
1 1 1    9   -8   37 o   58.571   7.3321   40.175   9.6298   33.890   13.745   46.233   13.495   52.954   11.641   62.444   9.7456 -9.490738 15.18166 
1 1 1    9   -8   38 o   65.616   10.279   51.190   14.955   51.190   14.955   0.0000   0.0000   65.616   10.279  ?   ?  0.000000 10.27919 
1 1 1    9   -8   39 o  187.752   9.7108  411.171   41.654  411.171   41.654   0.0000   0.0000  187.752   9.7108  ?   ?  0.000000 9.710794 
1 1 1    9   -8   40 o  151.352   9.1360  267.753   31.551  267.753   31.551   0.0000   0.0000  151.352   9.1360  ?   ?  0.000000 9.136024 
1 1 1    9   -8   41 o   28.465   9.1615   9.2597   6.7894   2.0262   9.4259   17.059   9.7877   24.573   10.195   37.584   10.793 -13.01081 14.84667 
1 1 1    9   -8   42 o  128.747   6.4546  192.920   18.989  191.506   26.331  194.452   27.412  127.336   9.0798  128.184   9.3936 -0.8485794 13.06456 
1 1 1    9   -8   43 o   94.760   6.6418  105.129   14.337  110.093   18.835   98.292   22.106   96.305   8.6227   90.019   10.936 6.286263 13.92647 
1 1 1    9   -8   44 o   98.114   10.364  116.832   22.959   0.0000   0.0000  116.832   22.959  ?   ?    98.114   10.364 0.000000 10.36404 
1 1 1    9   -8   45 o   77.402   9.8384   73.232   17.063   73.232   17.063   0.0000   0.0000   77.402   9.8384  ?   ?  0.000000 9.838448 
1 1 1    9   -8   46 o  116.704   6.7004  161.166   17.851  159.398   24.081  163.322   26.595  114.457   9.2566  115.181   10.177 -0.7235870 13.75687 
1 1 1    9   -8   47 o   80.910   11.147   83.208   20.127   0.0000   0.0000   83.208   20.127  ?   ?    80.910   11.147 0.000000 11.14723 
1 1 1    9   -8   48 o   31.076   10.161   11.893   8.3335   13.311   10.712   9.7182   13.264   33.119   11.520   31.704   12.464 1.415405 16.97239 
1 1 1    9   -8   49 o   93.488   7.0926  105.557   15.087   96.474   20.475  116.346   22.316   86.805   10.503   95.534   10.355 -8.729836 14.74902 
1 1 1    9   -8   50 o   19.135   8.9439  -7.3622   9.7320  -7.3622   9.7320   0.0000   0.0000   19.135   8.9439  ?   ?  0.000000 8.943894 
1 1 1    9   -8   51 o   24.133   10.772  -1.2530   12.133  -1.2530   12.133   0.0000   0.0000   24.133   10.772  ?   ?  0.000000 10.77239 
1 1 1    9   -7    0 f  1159.53   38.046 15637.83  1009.97   0.0000   0.0000 15637.83  1009.97  ?   ?   1159.53   38.046 0.000000 38.04644 
1 1 1    9   -7    1 o  810.570   27.083  7596.55  502.543   0.0000   0.0000  7596.55  502.543  ?   ?   810.570   27.083 0.000000 27.08281 
1 1 1    9   -7    2 f  478.217   12.117  2627.32  132.730  2643.71  187.379  2610.81  188.041  479.169   17.086  476.153   17.255 3.015259 24.28304 
1 1 1    9   -7    3 o  1006.14   23.236 11676.87  535.935 11434.83  757.503 11919.45  758.350  991.818   33.364  1012.91   32.701 -21.09723 46.71733 
1 1 1    9   -7    4 o  707.436   16.792  5755.99  272.323  5878.31  384.605  5633.00  385.644  713.365   23.551  698.170   24.131 15.19495 33.71859 
1 1 1    9   -7    5 o  1232.42   28.258 17580.21  798.353 17329.27  1128.50 17831.63  1129.58  1216.74   40.514  1234.62   39.963 -17.87378 56.90750 
1 1 1    9   -7    6 o  218.440   7.4005  547.930   37.006  540.449   51.946  555.638   52.731  216.742   10.486  219.773   10.497 -3.030777 14.83670 
1 1 1    9   -7    7 o  404.382   10.545  1878.17   97.672  1772.10  137.501  1986.20  138.767  392.340   15.317  415.479   14.592 -23.13934 21.15510 
1 1 1    9   -7    8 o  1082.40   24.966 13528.47  619.486 14363.99  875.305 12689.96  876.869  1111.15   34.404  1043.26   36.722 67.89502 50.32025 
1 1 1    9   -7    9 f  147.887   6.3773  251.269   21.570  241.805   30.012  261.379   31.022  144.892   9.0811  150.669   9.0227 -5.776825 12.80142 
1 1 1    9   -7   10 o  576.085   13.933  3811.85  184.002  3897.38  259.390  3725.21  261.053  581.620   19.482  568.526   20.061 13.09497 27.96424 
1 1 1    9   -7   11 o  392.809   10.260  1771.62   92.314  1834.01  129.754  1707.67  131.365  399.364   14.195  385.281   14.901 14.08310 20.58035 
1 1 1    9   -7   12 o  508.496   12.507  2967.83  145.798  3063.89  205.430  2870.33  206.957  516.039   17.390  499.374   18.108 16.66571 25.10622 
1 1 1    9   -7   13 o  169.768   9.0757  331.511   35.193  331.511   35.193   0.0000   0.0000  169.768   9.0757  ?   ?  0.000000 9.075708 
1 1 1    9   -7   14 o  1218.65   39.549 17230.14  1103.40 17230.14  1103.40   0.0000   0.0000  1218.65   39.549  ?   ?  0.000000 39.54857 
1 1 1    9   -7   15 o  1166.96   26.605 15683.01  711.728 15684.92  1005.77 15681.11  1007.30  1163.67   37.752  1163.51   37.815 0.1618652 53.43443 
1 1 1    9   -7   16 o  132.579   5.9958  201.934   18.176  198.103   25.219  206.075   26.219  131.165   8.4317  133.777   8.5950 -2.612274 12.04029 
1 1 1    9   -7   17 o  832.153   19.222  7956.80  366.698  7729.27  517.761  8185.78  519.421  818.644   27.629  842.628   26.924 -23.98395 38.57781 
1 1 1    9   -7   18 o  608.684   14.490  4252.96  202.193  4260.09  285.142  4245.76  286.754  608.408   20.473  607.364   20.625 1.043762 29.06093 
1 1 1    9   -7   19 o  1010.02   23.146 11740.33  535.930 11784.80  757.061 11695.66  758.782  1009.37   32.761  1005.48   32.963 3.885071 46.47433 
1 1 1    9   -7   20 f  389.920   14.345  1748.02  128.008   0.0000   0.0000  1748.02  128.008  ?   ?   389.920   14.345 0.000000 14.34509 
1 1 1    9   -7   21 o   76.426   8.6020   67.843   14.809   0.0000   0.0000   67.843   14.809  ?   ?    76.426   8.6020 0.000000 8.601996 
1 1 1    9   -7   22 o  173.977   6.4561  347.575   25.705  365.489   35.850  328.621   36.876  178.275   8.7991  168.968   9.5590 9.307404 12.99222 
1 1 1    9   -7   23 o  109.098   8.1640  137.310   20.270  137.310   20.270   0.0000   0.0000  109.098   8.1640  ?   ?  0.000000 8.164043 
1 1 1    9   -7   24 o  379.598   9.8847  1655.41   85.944  1654.89  120.874  1655.93  122.224  379.115   13.932  379.216   14.084 -0.1009521 19.81038 
1 1 1    9   -7   25 o  622.557   14.806  4462.59  211.312  4375.79  298.106  4550.25  299.579  614.670   21.187  626.912   20.874 -12.24194 29.74297 
1 1 1    9   -7   26 o  806.594   26.967  7602.94  497.933   0.0000   0.0000  7602.94  497.933  ?   ?   806.594   26.967 0.000000 26.96669 
1 1 1    9   -7   27 o  533.045   18.425  3294.51  224.810  3294.51  224.810   0.0000   0.0000  533.045   18.425  ?   ?  0.000000 18.42492 
1 1 1    9   -7   28 o  307.769   12.093  1093.12   85.156  1093.12   85.156   0.0000   0.0000  307.769   12.093  ?   ?  0.000000 12.09310 
1 1 1    9   -7   29 o  450.614   16.057  2355.69  165.606  2355.69  165.606   0.0000   0.0000  450.614   16.057  ?   ?  0.000000 16.05704 
1 1 1    9   -7   30 o  155.813   6.3285  279.269   22.558  252.026   31.196  309.123   32.658  147.691   9.2606  163.691   8.7344 -16.00052 12.72986 
1 1 1    9   -7   31 f  372.829   9.8012  1602.74   83.697  1499.08  117.553  1709.32  119.196  359.359   14.298  384.006   13.561 -24.64688 19.70644 
1 1 1    9   -7   32 o  225.648   7.2671  586.205   37.543  547.668   52.344  627.029   53.876  217.564   10.526  232.909   10.114 -15.34453 14.59804 
1 1 1    9   -7   33 o  284.454   11.853  938.626   77.121   0.0000   0.0000  938.626   77.121  ?   ?   284.454   11.853 0.000000 11.85261 
1 1 1    9   -7   34 o   39.334   11.064   18.400   10.393   0.0000   0.0000   18.400   10.393  ?   ?    39.334   11.064 0.000000 11.06419 
1 1 1    9   -7   35 o  203.276   7.0510  476.340   32.808  487.173   45.896  465.021   46.916  205.040   9.7926  200.208   10.256 4.832367 14.18042 
1 1 1    9   -7   36 o  167.370   6.6448  323.011   25.445  321.374   35.537  324.732   36.449  166.462   9.3502  167.291   9.5437 -0.8294220 13.36068 
1 1 1    9   -7   37 o  169.996   6.6793  333.425   25.979  320.724   36.239  346.853   37.262  166.150   9.5545  172.834   9.4404 -6.683350 13.43169 
1 1 1    9   -7   38 o  143.423   9.0675  239.199   29.660  239.199   29.660   0.0000   0.0000  143.423   9.0675  ?   ?  0.000000 9.067528 
1 1 1    9   -7   39 o  213.616   7.2401  527.808   35.404  499.090   49.263  558.483   50.914  206.713   10.429  218.790   10.179 -12.07715 14.57344 
1 1 1    9   -7   40 o  164.624   6.6608  313.686   25.085  314.760   34.737  312.515   36.263  164.164   9.2681  163.423   9.7235 0.7406464 13.43294 
1 1 1    9   -7   41 o  312.502   12.659  1162.97   90.503  1162.97   90.503   0.0000   0.0000  312.502   12.659  ?   ?  0.000000 12.65936 
1 1 1    9   -7   42 o  128.302   9.4457  194.643   27.587   0.0000   0.0000  194.643   27.587  ?   ?   128.302   9.4457 0.000000 9.445677 
1 1 1    9   -7   43 o  196.478   7.0918  451.098   31.890  455.925   44.014  445.764   46.269  195.816   9.8364  193.141   10.489 2.674042 14.37988 
1 1 1    9   -7   44 o  159.187   6.7452  296.767   24.559  266.432   33.137  333.735   36.581  149.098   9.7484  167.045   9.5931 -17.94691 13.67694 
1 1 1    9   -7   45 o   33.062   12.468   10.887   12.888   0.0000   0.0000   10.887   12.888  ?   ?    33.062   12.468 0.000000 12.46832 
1 1 1    9   -7   46 o   47.033   14.020   29.261   16.251   0.0000   0.0000   29.261   16.251  ?   ?    47.033   14.020 0.000000 14.02043 
1 1 1    9   -7   47 o   89.435   7.0389   95.569   14.315   87.980   19.470  104.497   21.120   83.863   10.347   91.551   10.238 -7.687866 14.55578 
1 1 1    9   -7   48 o   65.883   7.5903   52.711   11.255   57.358   14.797   46.332   17.336   67.538   9.8464   58.560   13.227 8.978069 16.48962 
1 1 1    9   -7   49 o   16.593   7.8320  -7.7510   7.7860  -9.4501   8.5972  -0.0005   18.362   17.039   8.0972   30.070   13.348 -13.03122 15.61167 
1 1 1    9   -7   50 o   86.938   7.9551   93.304   15.679   84.109   19.726  109.080   25.839   79.971   11.055   89.104   13.035 -9.132622 17.09195 
1 1 1    9   -7   51 o   30.624   11.448   11.096   10.814   11.096   10.814   0.0000   0.0000   30.624   11.448  ?   ?  0.000000 11.44794 
1 1 1    9   -6    0 o  602.668   20.904  4188.75  288.370   0.0000   0.0000  4188.75  288.370  ?   ?   602.668   20.904 0.000000 20.90405 
1 1 1    9   -6    1 o  455.189   16.679  2386.12  173.753   0.0000   0.0000  2386.12  173.753  ?   ?   455.189   16.679 0.000000 16.67922 
1 1 1    9   -6    2 o  986.403   32.631 11317.30  736.851   0.0000   0.0000 11317.30  736.851  ?   ?   986.403   32.631 0.000000 32.63051 
1 1 1    9   -6    3 o  367.350   14.209  1553.23  119.436   0.0000   0.0000  1553.23  119.436  ?   ?   367.350   14.209 0.000000 14.20944 
1 1 1    9   -6    4 o  754.095   17.799  6545.92  307.691  6700.66  434.761  6390.65  435.521  760.998   24.955  742.982   25.608 18.01599 35.75660 
1 1 1    9   -6    5 o   54.597   6.3139   34.641   7.7570   35.757   10.992   33.534   10.948   55.111   9.0118   53.287   9.3003 1.823318 12.95019 
1 1 1    9   -6    6 o  624.289   15.036  4480.99  215.183  4642.06  303.870  4318.98  304.761  634.160   20.931  611.491   21.775 22.66858 30.20366 
1 1 1    9   -6    7 o   94.899   6.1001  103.705   13.201  110.985   18.381   95.952   18.970   98.009   8.2576   90.977   9.2230 7.031906 12.37947 
1 1 1    9   -6    8 o  649.683   15.486  4853.69  230.638  4665.17  325.508  5043.76  326.838  635.443   22.380  660.930   21.600 -25.48761 31.10391 
1 1 1    9   -6    9 o  347.231   9.4669  1384.62   75.287  1365.99  105.806  1403.73  107.150  344.554   13.421  349.289   13.407 -4.735443 18.96994 
1 1 1    9   -6   10 o  975.759   22.438 10980.51  501.916 10387.91  708.928 11576.09  710.709  945.248   32.765  998.600   31.084 -53.35242 45.16363 
1 1 1    9   -6   11 o  235.866   7.5044  638.730   40.525  626.976   56.704  651.001   57.938  233.488   10.622  237.926   10.649 -4.438400 15.04092 
1 1 1    9   -6   12 o  618.305   14.741  4391.71  208.937  4244.06  294.638  4541.06  296.332  606.741   21.216  627.736   20.620 -20.99438 29.58537 
1 1 1    9   -6   13 o  462.329   11.540  2452.96  122.309  2382.95  172.186  2524.26  173.766  455.099   16.532  468.449   16.205 -13.35043 23.14963 
1 1 1    9   -6   14 o  556.211   19.027  3560.36  242.255  3560.36  242.255   0.0000   0.0000  556.211   19.027  ?   ?  0.000000 19.02718 
1 1 1    9   -6   15 o  248.412   10.645  709.180   60.478  709.180   60.478   0.0000   0.0000  248.412   10.645  ?   ?  0.000000 10.64467 
1 1 1    9   -6   16 o  990.752   32.280 11340.70  732.190 11340.70  732.190   0.0000   0.0000  990.752   32.280  ?   ?  0.000000 32.28048 
1 1 1    9   -6   17 o  697.904   16.336  5592.67  261.367  5336.01  368.801  5851.64  370.461  680.643   23.672  712.945   22.696 -32.30176 32.79408 
1 1 1    9   -6   18 o  527.079   12.807  3187.89  154.750  3210.12  218.028  3165.32  219.681  528.321   18.028  524.591   18.295 3.729980 25.68522 
1 1 1    9   -6   19 o  776.605   18.034  6929.34  321.068  6786.86  453.170  7072.94  454.953  767.209   25.803  783.307   25.369 -16.09698 36.18541 
1 1 1    9   -6   20 o  237.661   10.570  649.268   57.444   0.0000   0.0000  649.268   57.444  ?   ?   237.661   10.570 0.000000 10.57003 
1 1 1    9   -6   21 o  224.803   10.297  581.018   52.925   0.0000   0.0000  581.018   52.925  ?   ?   224.803   10.297 0.000000 10.29714 
1 1 1    9   -6   23 o  377.710   9.8288  1638.28   85.033  1605.75  119.510  1671.64  121.015  373.584   13.979  381.192   13.871 -7.608246 19.69352 
1 1 1    9   -6   24 o  471.166   11.671  2549.77  126.061  2544.70  177.504  2554.94  179.060  469.932   16.502  470.862   16.614 -0.9294128 23.41730 
1 1 1    9   -6   25 o  315.185   12.430  1143.78   89.634   0.0000   0.0000  1143.78   89.634  ?   ?   315.185   12.430 0.000000 12.42965 
1 1 1    9   -6   26 o  124.238   5.9648  177.475   16.938  169.595   23.505  185.989   24.431  121.238   8.5113  126.997   8.4395 -5.758759 11.98615 
1 1 1    9   -6   27 o  564.751   13.629  3675.41  176.446  3660.05  248.763  3690.96  250.308  561.731   19.347  564.087   19.385 -2.356628 27.38774 
1 1 1    9   -6   28 o  618.756   14.766  4421.37  209.456  4272.54  295.408  4571.84  297.031  605.456   21.317  626.619   20.706 -21.16321 29.71758 
1 1 1    9   -6   29 f  121.013   8.3049  169.108   22.899  169.108   22.899   0.0000   0.0000  121.013   8.3049  ?   ?  0.000000 8.304904 
1 1 1    9   -6   30 o   72.285   8.1916   60.841   13.335   60.841   13.335   0.0000   0.0000   72.285   8.1916  ?   ?  0.000000 8.191593 
1 1 1    9   -6   31 o  421.243   10.743  2047.62  103.657  1943.43  145.721  2154.33  147.479  408.871   15.575  430.746   14.958 -21.87482 21.59455 
1 1 1    9   -6   32 o  152.311   6.4024  267.050   22.305  278.980   31.210  254.595   31.889  155.393   8.7972  148.334   9.4267 7.058975 12.89392 
1 1 1    9   -6   33 o   46.077   7.8483   25.117   7.9933   27.608   11.447   22.746   11.166   47.955   10.686   43.533   11.143 4.421593 15.43916 
1 1 1    9   -6   34 o  149.261   6.4112  256.675   21.886  256.035   30.572  257.348   31.345  148.706   9.0104  149.053   9.2186 -0.3475037 12.89069 
1 1 1    9   -6   35 o  192.040   9.9302  427.535   43.568   0.0000   0.0000  427.535   43.568  ?   ?   192.040   9.9302 0.000000 9.930213 
1 1 1    9   -6   36 o  243.141   7.6415  682.120   42.540  685.633   59.493  678.446   60.852  242.999   10.706  241.629   11.015 1.369980 15.36040 
1 1 1    9   -6   37 o  185.908   6.8561  398.734   29.169  391.805   40.670  406.074   41.859  183.690   9.6924  186.987   9.7993 -3.297318 13.78293 
1 1 1    9   -6   38 o  138.295   6.4762  220.855   20.475  213.785   28.733  228.148   29.184  135.524   9.3048  140.059   9.1392 -4.535614 13.04241 
1 1 1    9   -6   39 o   60.015   7.4473   42.239   10.026   39.800   14.428   44.516   13.943   57.430   11.362   61.045   10.331 -3.615196 15.35663 
1 1 1    9   -6   40 o   0.0000   0.0000 -27.3738   2.7972   0.0000   0.0000 -27.3738   2.7972  ?   ?    0.0000   0.0000 0.000000 0.000000 
1 1 1    9   -6   41 o   42.069   8.3558   21.300   7.7743   19.110   10.691   23.759   11.326   39.729   11.238   44.079   11.190 -4.350262 15.85898 
1 1 1    9   -6   42 o  204.290   10.025  493.149   46.806  493.149   46.806   0.0000   0.0000  204.290   10.025  ?   ?  0.000000 10.02503 
1 1 1    9   -6   43 f  183.378   6.9149  392.394   29.017  396.737   39.954  387.546   42.211  182.927   9.5609  180.344   10.252 2.583649 14.01860 
1 1 1    9   -6   44 o  153.634   9.2168  281.238   32.312  281.238   32.312   0.0000   0.0000  153.634   9.2168  ?   ?  0.000000 9.216778 
1 1 1    9   -6   45 o   78.080   7.1311   72.231   12.623   73.348   16.805   70.784   19.124   77.670   9.6451   75.448   11.413 2.221718 14.94264 
1 1 1    9   -6   47 o   96.920   10.574  117.377   23.113   0.0000   0.0000  117.377   23.113  ?   ?    96.920   10.574 0.000000 10.57392 
1 1 1    9   -6   48 o   68.502   7.5161   56.830   11.609   67.722   15.310   42.096   17.808   73.887   9.2402   55.333   14.023 18.55436 16.79381 
1 1 1    9   -6   49 o   67.306   8.6631   56.180   13.057   58.456   15.928   51.515   22.800   67.434   10.657   59.045   16.307 8.389935 19.48023 
1 1 1    9   -6   50 o   27.909   10.683   8.1153   9.5478  -1.5830   10.924   39.508   19.653   23.053   10.260   51.326   15.446 -28.27296 18.54297 
1 1 1    9   -6   51 o   38.014   15.359   18.075   20.695   0.0000   0.0000   18.075   20.695  ?   ?    38.014   15.359 0.000000 15.35928 
1 1 1    9   -5    0 o  166.652   10.017  319.897   38.093   0.0000   0.0000  319.897   38.093  ?   ?   166.652   10.017 0.000000 10.01723 
1 1 1    9   -5    1 o  666.366   22.803  5131.17  347.825   0.0000   0.0000  5131.17  347.825  ?   ?   666.366   22.803 0.000000 22.80283 
1 1 1    9   -5    2 o  309.154   12.877  1099.90   91.058   0.0000   0.0000  1099.90   91.058  ?   ?   309.154   12.877 0.000000 12.87653 
1 1 1    9   -5    3 o  492.462   17.644  2795.46  198.872   0.0000   0.0000  2795.46  198.872  ?   ?   492.462   17.644 0.000000 17.64429 
1 1 1    9   -5    4 o  166.770   9.7801  320.314   37.226   0.0000   0.0000  320.314   37.226  ?   ?   166.770   9.7801 0.000000 9.780137 
1 1 1    9   -5    5 o  440.564   11.357  2230.32  114.603  2234.14  161.736  2226.46  162.413  440.399   16.047  439.627   16.143 0.7721252 22.76144 
1 1 1    9   -5    6 f  118.661   6.3203  161.941   17.131  157.202   24.095  166.786   24.360  116.690   9.0787  120.231   8.9011 -3.541069 12.71427 
1 1 1    9   -5    7 o  562.724   13.760  3639.39  177.508  3776.60  250.622  3501.28  251.448  572.202   19.133  550.774   19.948 21.42822 27.64025 
1 1 1    9   -5    8 o  924.888   21.448  9868.59  454.750  9785.18  642.655  9952.24  643.575  917.427   30.600  925.327   30.380 -7.899414 43.11962 
1 1 1    9   -5    9 o  418.481   10.830  2011.94  103.810  1990.99  146.226  2033.23  147.400  415.811   15.367  420.210   15.327 -4.398987 21.70375 
1 1 1    9   -5   10 o  1114.38   25.619 14361.51  654.485 14372.67  924.789 14350.31  926.378  1109.24   36.417  1108.32   36.510 0.9172363 51.56776 
1 1 1    9   -5   11 o  728.745   17.109  6109.90  285.825  5871.69  403.344  6350.19  405.098  712.542   24.730  741.261   23.870 -28.71991 34.37094 
1 1 1    9   -5   12 o  355.062   9.5367  1447.62   77.555  1390.40  108.883  1506.53  110.492  347.637   13.689  361.917   13.340 -14.28070 19.11452 
1 1 1    9   -5   13 o  416.887   10.722  1995.73  102.380  2088.57  144.025  1900.90  145.562  426.135   14.765  406.427   15.652 19.70865 21.51778 
1 1 1    9   -5   14 o  769.704   17.936  6810.14  316.477  6635.43  446.694  6986.23  448.444  758.195   25.737  778.117   25.173 -19.92218 36.00114 
1 1 1    9   -5   15 o  838.997   27.593  8124.52  529.997  8124.52  529.997   0.0000   0.0000  838.997   27.593  ?   ?  0.000000 27.59339 
1 1 1    9   -5   16 o  452.891   16.003  2358.10  165.891  2358.10  165.891   0.0000   0.0000  452.891   16.003  ?   ?  0.000000 16.00341 
1 1 1    9   -5   17 f  617.178   20.786  4383.31  293.667  4383.31  293.667   0.0000   0.0000  617.178   20.786  ?   ?  0.000000 20.78578 
1 1 1    9   -5   18 o  190.930   6.6653  418.478   29.129  388.376   40.612  450.373   41.804  183.763   9.6745  197.951   9.2376 -14.18822 13.37646 
1 1 1    9   -5   19 o  255.070   7.6519  746.716   44.693  741.374   62.471  752.318   63.966  253.992   10.753  255.852   10.931 -1.860245 15.33368 
1 1 1    9   -5   20 o  482.531   11.887  2671.69  131.493  2651.15  185.041  2692.64  186.892  480.120   16.838  483.864   16.875 -3.743622 23.83846 
1 1 1    9   -5   21 o  165.234   6.3229  313.508   23.906  292.383   33.108  336.523   34.556  159.399   9.0982  171.061   8.8420 -11.66228 12.68695 
1 1 1    9   -5   23 o  278.767   11.523  893.601   73.482   0.0000   0.0000  893.601   73.482  ?   ?   278.767   11.523 0.000000 11.52334 
1 1 1    9   -5   24 o  667.744   22.475  5152.43  343.548   0.0000   0.0000  5152.43  343.548  ?   ?   667.744   22.475 0.000000 22.47487 
1 1 1    9   -5   25 o  254.333   7.6528  742.878   44.569  757.971   62.335  727.094   63.748  256.679   10.616  251.344   11.091 5.334656 15.35316 
1 1 1    9   -5   26 f  209.532   6.9572  504.331   33.372  499.915   46.559  508.997   47.858  208.391   9.7732  210.262   9.9569 -1.871521 13.95194 
1 1 1    9   -5   27 o  116.030   5.9085  154.864   15.665  157.178   21.685  152.339   22.652  116.712   8.1564  114.842   8.6682 1.870033 11.90230 
1 1 1    9   -5   28 o  279.507   8.0843  898.153   51.746  845.523   72.368  953.214   74.020  270.741   11.687  287.560   11.250 -16.81903 16.22223 
1 1 1    9   -5   29 o  206.360   6.9298  489.571   32.736  462.041   45.609  518.822   47.014  200.141   9.9721  212.146   9.6926 -12.00522 13.90650 
1 1 1    9   -5   30 o  235.845   7.3743  639.747   39.821  595.906   55.573  686.011   57.089  227.176   10.701  243.854   10.235 -16.67879 14.80769 
1 1 1    9   -5   31 o  312.381   12.283  1128.86   87.791  1128.86   87.791   0.0000   0.0000  312.381   12.283  ?   ?  0.000000 12.28319 
1 1 1    9   -5   32 f  146.599   6.3156  247.379   21.175  229.124   29.499  266.785   30.414  140.734   9.1936  151.965   8.7677 -11.23035 12.70413 
1 1 1    9   -5   33 o  334.561   9.1505  1291.31   70.115  1293.08   98.363  1289.47   99.973  333.738   12.881  333.194   13.114 0.5437927 18.38181 
1 1 1    9   -5   34 o  364.067   9.7077  1531.53   80.949  1501.04  113.626  1562.95  115.351  358.944   13.835  366.313   13.761 -7.368927 19.51294 
1 1 1    9   -5   35 o   94.066   6.3202  102.230   13.550   84.965   19.201  119.358   19.124   85.152   10.028  101.408   8.2988 -16.25600 13.01685 
1 1 1    9   -5   36 o  346.828   13.588  1405.03  107.827   0.0000   0.0000  1405.03  107.827  ?   ?   346.828   13.588 0.000000 13.58802 
1 1 1    9   -5   37 o  179.272   6.7768  370.710   27.801  361.691   38.720  380.308   39.941  176.514   9.6049  180.999   9.6609 -4.485336 13.62309 
1 1 1    9   -5   38 o  167.128   6.7267  322.461   25.720  343.446   35.932  300.412   36.831  171.978   9.1468  160.591   10.055 11.38766 13.59285 
1 1 1    9   -5   39 o  211.570   7.2219  517.411   34.976  493.266   48.432  543.728   50.564  205.673   10.305  215.984   10.241 -10.31041 14.52843 
1 1 1    9   -5   40 o   79.843   6.4849   74.071   11.768   83.214   16.275   64.055   17.035   84.264   8.5431   73.387   10.418 10.87634 13.47304 
1 1 1    9   -5   41 o  146.195   9.5437  250.783   31.810   0.0000   0.0000  250.783   31.810  ?   ?   146.195   9.5437 0.000000 9.543668 
1 1 1    9   -5   42 o   29.264   9.0745   10.022   6.7178   19.772   9.1919  -1.1567   9.8423   40.209   10.011   23.075   10.020 17.13393 14.16373 
1 1 1    9   -5   43 o   67.311   9.7699   54.601   14.636   54.601   14.636   0.0000   0.0000   67.311   9.7699  ?   ?  0.000000 9.769938 
1 1 1    9   -5   44 o  109.368   9.0963  142.686   22.600  142.686   22.600   0.0000   0.0000  109.368   9.0963  ?   ?  0.000000 9.096316 
1 1 1    9   -5   45 o   52.592   10.810   34.593   12.598   0.0000   0.0000   34.593   12.598  ?   ?    52.592   10.810 0.000000 10.81040 
1 1 1    9   -5   46 o   40.873   9.5523   20.928   8.7887   32.570   11.356   3.5375   13.879   51.026   10.066   29.146   12.251 21.88056 15.85594 
1 1 1    9   -5   47 o   77.195   11.300   75.549   19.404   0.0000   0.0000   75.549   19.404  ?   ?    77.195   11.300 0.000000 11.29966 
1 1 1    9   -5   48 o  171.592   11.923  377.054   46.608   0.0000   0.0000  377.054   46.608  ?   ?   171.592   11.923 0.000000 11.92278 
1 1 1    9   -5   49 o   82.755   7.6784   83.208   14.401   77.221   17.599   95.338   25.051   78.169   10.054   84.114   13.444 -5.945274 16.78720 
1 1 1    9   -5   50 o   32.518   11.576   13.053   10.860   5.8346   12.378   37.183   22.632   28.316   11.709   49.160   16.760 -20.84448 20.44486 
1 1 1    9   -5   51 o   32.159   10.718   13.365   9.2567   13.115   10.477   14.257   19.764   32.199   11.379   36.012   14.834 -3.812317 18.69577 
1 1 1    9   -4    0 o  291.546   12.476  978.138   83.194   0.0000   0.0000  978.138   83.194  ?   ?   291.546   12.476 0.000000 12.47641 
1 1 1    9   -4    1 o  829.969   27.794  7990.46  528.087   0.0000   0.0000  7990.46  528.087  ?   ?   829.969   27.794 0.000000 27.79445 
1 1 1    9   -4    2 o  707.949   24.054  5797.53  389.811   0.0000   0.0000  5797.53  389.811  ?   ?   707.949   24.054 0.000000 24.05384 
1 1 1    9   -4    3 o  613.832   21.204  4350.44  297.927   0.0000   0.0000  4350.44  297.927  ?   ?   613.832   21.204 0.000000 21.20384 
1 1 1    9   -4    4 o  849.893   28.335  8378.15  551.280   0.0000   0.0000  8378.15  551.280  ?   ?   849.893   28.335 0.000000 28.33457 
1 1 1    9   -4    5 f  238.906   11.121  656.721   60.743   0.0000   0.0000  656.721   60.743  ?   ?   238.906   11.121 0.000000 11.12143 
1 1 1    9   -4    6 o  199.106   10.308  456.266   46.891   0.0000   0.0000  456.266   46.891  ?   ?   199.106   10.308 0.000000 10.30834 
1 1 1    9   -4    7 o  316.520   9.0478  1150.57   65.584  1182.66   92.393  1117.97   93.111  320.620   12.595  311.670   13.061 8.950226 18.14431 
1 1 1    9   -4    8 f  339.274   9.4239  1322.04   73.225  1394.47  103.205  1248.62  103.909  348.146   12.954  329.325   13.794 18.82080 18.92297 
1 1 1    9   -4    9 o  484.807   12.151  2701.50  134.936  2596.31  190.384  2807.68  191.275  474.557   17.530  493.616   16.928 -19.05841 24.36963 
1 1 1    9   -4   10 o  483.975   12.099  2690.39  134.239  2669.17  189.217  2711.90  190.475  481.254   17.178  485.100   17.155 -3.845337 24.27749 
1 1 1    9   -4   11 o  912.285   21.187  9598.76  443.103  9929.18  625.848  9266.66  627.439  924.706   29.561  892.838   30.701 31.86798 42.61923 
1 1 1    9   -4   12 o  846.188   19.684  8248.09  381.841  8273.92  539.110  8222.10  540.902  844.974   27.870  842.260   28.053 2.713562 39.54344 
1 1 1    9   -4   13 o  620.686   14.839  4427.09  211.139  4409.92  297.692  4444.47  299.506  618.338   21.032  620.750   21.078 -2.411987 29.77578 
1 1 1    9   -4   14 o  445.387   11.268  2278.07  114.952  2329.02  161.742  2226.06  163.405  449.945   15.705  439.820   16.234 10.12524 22.58746 
1 1 1    9   -4   15 o  451.833   11.358  2344.08  117.556  2331.48  165.382  2356.95  167.131  450.230   16.049  452.678   16.131 -2.447754 22.75484 
1 1 1    9   -4   16 o  709.065   16.686  5774.73  271.236  5964.87  382.626  5582.66  384.554  719.584   23.225  695.983   24.139 23.60126 33.49784 
1 1 1    9   -4   17 o  311.417   12.155  1114.41   86.607  1114.41   86.607   0.0000   0.0000  311.417   12.155  ?   ?  0.000000 12.15480 
1 1 1    9   -4   18 o   96.029   8.0285  106.484   17.513  106.484   17.513   0.0000   0.0000   96.029   8.0285  ?   ?  0.000000 8.028530 
1 1 1    9   -4   19 f  495.258   12.173  2814.31  138.211  2854.41  194.529  2773.44  196.404  498.241   17.056  491.076   17.474 7.164917 24.41855 
1 1 1    9   -4   20 o  430.797   10.860  2130.43  107.169  2060.26  150.615  2202.38  152.522  423.300   15.547  437.704   15.224 -14.40314 21.75957 
1 1 1    9   -4   21 o  521.312   17.924  3126.84  213.885  3126.84  213.885   0.0000   0.0000  521.312   17.924  ?   ?  0.000000 17.92381 
1 1 1    9   -4   22 o  535.299   12.958  3289.54  159.019  3240.19  223.850  3339.81  225.938  530.531   18.433  538.648   18.324 -8.117126 25.99152 
1 1 1    9   -4   23 o  563.932   19.354  3664.29  249.841   0.0000   0.0000  3664.29  249.841  ?   ?   563.932   19.354 0.000000 19.35448 
1 1 1    9   -4   24 o  400.788   14.714  1848.88  134.959   0.0000   0.0000  1848.88  134.959  ?   ?   400.788   14.714 0.000000 14.71380 
1 1 1    9   -4   25 o   52.296   6.3097   31.824   7.4117   34.292   10.192   29.054   10.797   54.012   8.5133   49.435   9.8733 4.576649 13.03683 
1 1 1    9   -4   26 o  393.987   10.202  1784.34   92.069  1849.97  129.351  1716.95  131.076  400.654   14.105  385.849   14.846 14.80560 20.47848 
1 1 1    9   -4   27 o  246.692   7.5364  699.243   42.570  693.473   59.459  705.311   60.977  245.382   10.595  247.451   10.775 -2.069168 15.11146 
1 1 1    9   -4   28 o  143.277   6.1746  236.020   20.233  221.124   27.824  252.737   29.475  138.445   8.8127  148.057   8.7227 -9.612061 12.39958 
1 1 1    9   -4   29 o  569.190   13.721  3739.79  179.040  3580.96  252.207  3901.15  254.208  554.497   19.873  579.100   19.175 -24.60266 27.61546 
1 1 1    9   -4   30 o  138.242   6.2337  219.872   19.705  233.502   27.392  205.253   28.367  142.259   8.4371  133.238   9.3465 9.021149 12.59139 
1 1 1    9   -4   31 o  150.695   6.3496  261.279   21.886  253.398   30.455  269.698   31.474  148.113   9.0120  152.818   9.0243 -4.704849 12.75362 
1 1 1    9   -4   32 o  161.682   9.0438  301.979   33.387  301.979   33.387   0.0000   0.0000  161.682   9.0438  ?   ?  0.000000 9.043840 
1 1 1    9   -4   33 o  212.927   9.9999  524.293   48.676  524.293   48.676   0.0000   0.0000  212.927   9.9999  ?   ?  0.000000 9.999916 
1 1 1    9   -4   34 f  259.888   7.8924  778.582   46.967  808.501   65.745  747.399   67.118  264.173   10.879  253.801   11.566 10.37251 15.87891 
1 1 1    9   -4   35 o  132.178   6.2948  201.386   19.019  202.960   26.449  199.701   27.368  132.349   8.7670  131.213   9.1560 1.135788 12.67648 
1 1 1    9   -4   36 o  139.982   6.3812  225.919   20.423  235.032   28.367  216.111   29.429  142.427   8.7299  136.419   9.4690 6.007507 12.87917 
1 1 1    9   -4   37 o   39.230   11.217   18.303   10.594   0.0000   0.0000   18.303   10.594  ?   ?    39.230   11.217 0.000000 11.21711 
1 1 1    9   -4   38 o  229.781   10.819  615.073   56.832   0.0000   0.0000  615.073   56.832  ?   ?   229.781   10.819 0.000000 10.81942 
1 1 1    9   -4   39 o  320.675   8.9892  1192.62   66.017  1165.64   92.189  1221.01   94.582  315.149   12.787  322.541   12.817 -7.391479 18.10484 
1 1 1    9   -4   40 o  196.044   7.0080  444.695   31.444  424.407   43.419  467.072   45.600  190.598   9.9718  199.970   9.9786 -9.371841 14.10708 
1 1 1    9   -4   41 o  128.679   6.3725  191.862   18.740  205.612   25.677  176.192   27.411  132.679   8.4866  122.374   9.8543 10.30519 13.00498 
1 1 1    9   -4   42 o   55.930   10.575   38.038   13.062   38.038   13.062   0.0000   0.0000   55.930   10.575  ?   ?  0.000000 10.57480 
1 1 1    9   -4   43 o  108.881   6.3602  138.154   15.806  137.296   21.694  139.125   23.076  107.717   8.8637  108.231   9.3937 -0.5132675 12.91537 
1 1 1    9   -4   45 o   40.892   11.761   21.010   11.614   21.010   11.614   0.0000   0.0000   40.892   11.761  ?   ?  0.000000 11.76082 
1 1 1    9   -4   46 o  128.538   6.5717  194.613   19.300  215.957   26.458  170.337   28.217  134.124   8.6511  117.753   10.565 16.37089 13.65504 
1 1 1    9   -4   47 o   24.531   9.8618   4.1510   8.4848   1.7803   9.5363   13.158   18.588   23.970   10.120   36.949   14.683 -12.97847 17.83238 
1 1 1    9   -4   48 o  106.762   12.228  147.212   29.389   0.0000   0.0000  147.212   29.389  ?   ?   106.762   12.228 0.000000 12.22843 
1 1 1    9   -4   49 o   61.512   15.816   54.615   22.425   0.0000   0.0000   54.615   22.425  ?   ?    61.512   15.816 0.000000 15.81567 
1 1 1    9   -4   50 o   51.784   9.5515   34.414   10.921   37.062   12.725   27.012   21.276   53.017   10.836   43.542   16.100 9.474327 19.40690 
1 1 1    9   -4   51 o   55.005   9.7509   39.291   11.845   35.919   14.046   47.593   22.042   50.902   12.197   55.081   16.306 -4.179123 20.36280 
1 1 1    9   -3    0 o  538.385   13.404  3330.90  165.432  3352.96  234.153  3308.91  233.758  539.149   18.975  535.573   19.070 3.575134 26.90135 
1 1 1    9   -3    1 o  554.701   13.722  3535.95  174.495  3435.71  246.867  3636.05  246.681  545.675   19.767  561.484   19.193 -15.80914 27.55196 
1 1 1    9   -3    2 o  445.132   16.424  2282.41  167.306   0.0000   0.0000  2282.41  167.306  ?   ?   445.132   16.424 0.000000 16.42359 
1 1 1    9   -3    3 o  131.788   9.5399  200.356   28.627   0.0000   0.0000  200.356   28.627  ?   ?   131.788   9.5399 0.000000 9.539889 
1 1 1    9   -3    4 o  704.359   23.891  5734.15  385.218   0.0000   0.0000  5734.15  385.218  ?   ?   704.359   23.891 0.000000 23.89147 
1 1 1    9   -3    5 o  643.695   22.023  4783.61  324.499   0.0000   0.0000  4783.61  324.499  ?   ?   643.695   22.023 0.000000 22.02290 
1 1 1    9   -3    6 o  1040.22   34.308 12601.13  817.016   0.0000   0.0000 12601.13  817.016  ?   ?   1040.22   34.308 0.000000 34.30828 
1 1 1    9   -3    7 o   71.212   9.0254   59.119   14.404   0.0000   0.0000   59.119   14.404  ?   ?    71.212   9.0254 0.000000 9.025401 
1 1 1    9   -3    8 o  417.556   10.900  2003.04  104.250  2078.04  147.084  1927.32  147.782  424.864   15.125  409.065   15.789 15.79916 21.86469 
1 1 1    9   -3    9 o  235.872   7.6850  638.908   41.499  632.229   58.324  645.757   59.060  234.412   10.883  236.911   10.904 -2.498260 15.40571 
1 1 1    9   -3   10 o  583.508   14.136  3913.96  189.097  3765.42  266.945  4063.57  267.905  571.076   20.423  593.425   19.721 -22.34894 28.39046 
1 1 1    9   -3   11 o  185.717   6.8916  396.152   29.290  375.322   40.971  417.924   41.888  180.554   9.9369  190.580   9.6188 -10.02556 13.82981 
1 1 1    9   -3   12 o  348.103   9.4671  1391.69   75.478  1336.85  106.013  1448.08  107.487  340.807   13.596  354.760   13.240 -13.95309 18.97780 
1 1 1    9   -3   13 f  519.600   12.760  3100.93  151.996  3051.71  214.047  3150.99  215.874  514.607   18.173  522.941   18.034 -8.334351 25.60230 
1 1 1    9   -3   14 o  449.004   11.354  2315.56  116.779  2323.04  164.243  2307.92  166.073  449.282   15.972  447.789   16.205 1.492889 22.75306 
1 1 1    9   -3   15 o  420.663   10.784  2031.83  103.909  2062.44  145.995  2000.41  147.922  423.477   15.063  417.010   15.500 6.466766 21.61359 
1 1 1    9   -3   16 o  225.943   7.2775  585.996   37.645  564.950   52.505  608.262   54.004  221.674   10.361  230.038   10.266 -8.364319 14.58576 
1 1 1    9   -3   17 o  696.930   16.416  5577.74  262.274  5696.15  369.865  5457.98  371.968  703.290   22.972  688.322   23.608 14.96796 32.93979 
1 1 1    9   -3   18 o  367.683   13.625  1553.60  114.649  1553.60  114.649   0.0000   0.0000  367.683   13.625  ?   ?  0.000000 13.62536 
1 1 1    9   -3   19 o  530.228   18.206  3233.50  220.971  3233.50  220.971   0.0000   0.0000  530.228   18.206  ?   ?  0.000000 18.20612 
1 1 1    9   -3   20 o  130.676   8.3143  196.619   24.778  196.619   24.778   0.0000   0.0000  130.676   8.3143  ?   ?  0.000000 8.314270 
1 1 1    9   -3   21 o  828.694   19.140  7894.33  363.603  7630.60  513.067  8160.43  515.366  813.014   27.568  840.966   26.766 -27.95215 38.42448 
1 1 1    9   -3   22 o  1317.17   42.914 20233.00  1294.06   0.0000   0.0000 20233.00  1294.06  ?   ?   1317.17   42.914 0.000000 42.91373 
1 1 1    9   -3   23 o  391.450   10.113  1759.44   90.678  1746.08  127.178  1773.26  129.325  389.626   14.263  392.638   14.392 -3.012787 20.26221 
1 1 1    9   -3   24 o  278.088   11.565  889.427   73.563   0.0000   0.0000  889.427   73.563  ?   ?   278.088   11.565 0.000000 11.56451 
1 1 1    9   -3   25 o  254.226   11.015  743.622   64.045   0.0000   0.0000  743.622   64.045  ?   ?   254.226   11.015 0.000000 11.01531 
1 1 1    9   -3   27 o  498.616   12.238  2860.52  139.887  2771.19  196.781  2951.78  198.895  489.482   17.565  505.292   17.195 -15.80975 24.58090 
1 1 1    9   -3   28 o  473.387   11.731  2579.54  127.303  2475.84  178.975  2685.73  181.109  462.421   16.912  481.783   16.422 -19.36267 23.57308 
1 1 1    9   -3   29 o  189.307   6.7808  411.990   29.379  421.186   40.974  402.260   42.149  191.156   9.3788  186.743   9.8808 4.412888 13.62323 
1 1 1    9   -3   30 o  303.367   8.5393  1059.02   59.328  1027.72   82.945  1091.81   84.894  298.247   12.157  307.438   12.069 -9.191193 17.13032 
1 1 1    9   -3   31 o  309.089   8.6570  1099.93   61.280  1073.68   85.696  1127.41   87.664  304.687   12.294  312.235   12.271 -7.548492 17.37037 
1 1 1    9   -3   32 o  340.056   9.2199  1332.82   71.808  1294.34  100.570  1372.83  102.563  334.154   13.154  344.190   13.022 -10.03580 18.50976 
1 1 1    9   -3   33 o  162.781   9.0761  306.302   33.735  306.302   33.735   0.0000   0.0000  162.781   9.0761  ?   ?  0.000000 9.076056 
1 1 1    9   -3   34 o   84.650   8.7577   83.475   16.750   83.475   16.750   0.0000   0.0000   84.650   8.7577  ?   ?  0.000000 8.757704 
1 1 1    9   -3   35 o  244.540   7.6554  689.489   42.863  716.589   59.775  660.807   61.496  248.665   10.510  238.574   11.276 10.09094 15.41436 
1 1 1    9   -3   36 o   76.714   6.4651   68.191   11.264   68.565   15.704   67.795   16.165   76.519   9.1327   76.019   9.4816 0.4997864 13.16462 
1 1 1    9   -3   37 o  209.728   7.1775  507.444   34.458  507.929   48.012  506.928   49.483  209.187   10.041  208.895   10.365 0.2922363 14.43144 
1 1 1    9   -3   38 o  350.636   13.804  1443.23  110.740   0.0000   0.0000  1443.23  110.740  ?   ?   350.636   13.804 0.000000 13.80374 
1 1 1    9   -3   40 o  360.602   9.7209  1514.62   80.286  1415.19  112.063  1619.48  115.079  345.463   14.180  370.094   13.587 -24.63187 19.63899 
1 1 1    9   -3   41 o  109.530   6.3411  139.093   15.854  147.859   21.446  128.529   23.542  112.474   8.3776  104.395   9.9576 8.078819 13.01304 
1 1 1    9   -3   42 o  227.215   10.467  609.866   54.372  609.866   54.372   0.0000   0.0000  227.215   10.467  ?   ?  0.000000 10.46665 
1 1 1    9   -3   43 o   38.511   8.7713   18.089   7.5700   24.063   10.689   12.077   10.722   44.159   10.677   33.190   11.527 10.96963 15.71236 
1 1 1    9   -3   44 o  131.052   6.5721  200.725   19.681  205.679   27.324  195.383   28.373  131.507   9.1199  127.825   9.7564 3.681297 13.35515 
1 1 1    9   -3   45 o  141.138   9.2863  238.626   29.879  238.626   29.879   0.0000   0.0000  141.138   9.2863  ?   ?  0.000000 9.286345 
1 1 1    9   -3   46 o   56.458   11.569   40.497   14.469   40.497   14.469   0.0000   0.0000   56.458   11.569  ?   ?  0.000000 11.56861 
1 1 1    9   -3   47 o  132.390   6.8373  207.775   20.681  204.292   27.554  212.269   31.296  129.437   9.3491  130.927   10.515 -1.490143 14.07044 
1 1 1    9   -3   48 o   40.624   10.381   21.240   9.7021   22.195   11.182   18.332   19.515   41.245   11.431   39.719   15.255 1.525372 19.06293 
1 1 1    9   -3   49 o   40.230   15.995   18.536   22.070   0.0000   0.0000   18.536   22.070  ?   ?    40.230   15.995 0.000000 15.99486 
1 1 1    9   -3   50 o   33.454   14.193   8.1002   18.908   0.0000   0.0000   8.1002   18.908  ?   ?    33.454   14.193 0.000000 14.19265 
1 1 1    9   -3   51 o   54.211   9.7855   38.170   11.714   27.601   13.978   63.095   21.466   44.151   12.963   65.755   14.619 -21.60363 19.53810 
1 1 1    9   -2    0 o  408.170   10.882  1914.09  101.732  1870.04  143.729  1958.32  144.012  402.946   15.589  412.402   15.259 -9.455811 21.81413 
1 1 1    9   -2    1 o  699.388   16.724  5627.50  268.130  5341.42  379.347  5913.10  379.040  679.537   24.391  715.339   23.144 -35.80267 33.62415 
1 1 1    9   -2    2 o  1120.58   25.842 14511.97  663.835 14706.77  938.996 14317.32  938.612  1122.94   36.525  1107.69   37.015 15.24048 52.00160 
1 1 1    9   -2    3 o  400.195   10.703  1839.52   98.109  1803.72  138.500  1875.57  138.994  395.854   15.291  403.700   15.045 -7.846069 21.45158 
1 1 1    9   -2    4 o  238.450   7.9228  652.908   43.249  639.698   60.718  666.512   61.618  235.802   11.265  240.710   11.197 -4.907532 15.88317 
1 1 1    9   -2    5 o  544.422   19.155  3415.58  238.698   0.0000   0.0000  3415.58  238.698  ?   ?   544.422   19.155 0.000000 19.15540 
1 1 1    9   -2    6 o  560.621   19.570  3622.66  251.123   0.0000   0.0000  3622.66  251.123  ?   ?   560.621   19.570 0.000000 19.56972 
1 1 1    9   -2    7 o  354.741   13.864  1447.90  112.525   0.0000   0.0000  1447.90  112.525  ?   ?   354.741   13.864 0.000000 13.86358 
1 1 1    9   -2    8 o  308.007   12.682  1091.44   89.358   0.0000   0.0000  1091.44   89.358  ?   ?   308.007   12.682 0.000000 12.68244 
1 1 1    9   -2    9 f  613.580   21.087  4346.27  296.174   0.0000   0.0000  4346.27  296.174  ?   ?   613.580   21.087 0.000000 21.08740 
1 1 1    9   -2   10 o  497.016   12.419  2837.59  141.500  2901.70  199.658  2772.89  200.568  501.783   17.383  490.430   17.870 11.35373 24.92977 
1 1 1    9   -2   11 o  433.638   11.144  2160.73  110.689  2096.70  156.044  2225.58  157.037  426.597   15.984  439.582   15.608 -12.98499 22.34092 
1 1 1    9   -2   12 o  1146.38   26.266 15211.22  690.279 14273.12  975.404 16152.40  977.002  1103.63   38.613  1175.60   36.296 -71.97314 52.99381 
1 1 1    9   -2   13 o  329.086   9.1513  1243.68   68.972  1287.41   96.787  1198.56   98.312  334.544   12.643  322.713   13.318 11.83099 18.36303 
1 1 1    9   -2   14 o  266.870   8.0129  817.691   48.966  782.213   68.449  854.878   70.078  260.778   11.478  272.663   11.235 -11.88504 16.06161 
1 1 1    9   -2   15 o  581.533   14.025  3883.87  186.971  3890.90  263.381  3876.73  265.464  581.164   19.798  580.075   19.993 1.089417 28.13660 
1 1 1    9   -2   16 o  696.698   16.428  5576.11  262.371  5612.26  369.892  5539.51  372.217  697.803   23.155  693.211   23.456 4.592346 32.95977 
1 1 1    9   -2   17 o  230.529   7.3654  610.004   38.874  622.673   54.164  596.547   55.826  232.766   10.175  227.787   10.721 4.979294 14.78079 
1 1 1    9   -2   18 o  223.620   7.2265  573.978   36.997  581.131   51.505  566.352   53.178  224.868   10.016  221.956   10.481 2.911743 14.49747 
1 1 1    9   -2   19 o  1145.56   37.175 15196.43  974.979 15196.43  974.979   0.0000   0.0000  1145.56   37.175  ?   ?  0.000000 37.17508 
1 1 1    9   -2   20 o  220.863   9.9554  560.663   50.277  560.663   50.277   0.0000   0.0000  220.863   9.9554  ?   ?  0.000000 9.955439 
1 1 1    9   -2   21 o  802.048   26.404  7421.26  484.816  7421.26  484.816   0.0000   0.0000  802.048   26.404  ?   ?  0.000000 26.40402 
1 1 1    9   -2   22 o  119.654   5.9166  164.556   16.179  162.479   22.241  166.889   23.577  118.741   8.2215  120.319   8.6047 -1.578239 11.90106 
1 1 1    9   -2   23 o  409.479   10.475  1925.31   98.245  1926.08  137.774  1924.51  140.134  409.210   14.711  409.018   14.970 0.1927185 20.98842 
1 1 1    9   -2   24 o  411.700   10.516  1946.69   99.173  1941.05  139.092  1952.53  141.439  410.701   14.797  411.893   15.004 -1.192078 21.07351 
1 1 1    9   -2   25 o  684.267   16.142  5388.23  253.208  5438.55  356.844  5337.20  359.350  685.753   22.731  679.224   23.112 6.528870 32.41678 
1 1 1    9   -2   26 o  424.293   15.428  2075.84  149.815   0.0000   0.0000  2075.84  149.815  ?   ?   424.293   15.428 0.000000 15.42820 
1 1 1    9   -2   27 o  145.998   9.1350  245.776   30.421   0.0000   0.0000  245.776   30.421  ?   ?   145.998   9.1350 0.000000 9.134974 
1 1 1    9   -2   28 o  445.442   11.238  2284.42  114.666  2311.05  161.029  2257.02  163.322  447.088   15.736  441.721   16.156 5.366394 22.55271 
1 1 1    9   -2   29 o  375.874   9.8468  1626.15   84.774  1539.02  118.751  1716.70  121.060  364.830   14.226  385.459   13.722 -20.62897 19.76538 
1 1 1    9   -2   30 o  452.056   11.388  2356.69  117.925  2373.56  165.682  2339.37  167.883  452.337   16.003  448.950   16.339 3.387115 22.87066 
1 1 1    9   -2   31 o  116.053   6.1004  155.079   16.173  151.809   22.429  158.620   23.342  114.560   8.6032  117.097   8.7589 -2.536957 12.27739 
1 1 1    9   -2   32 o  210.005   7.0775  507.491   34.024  512.930   47.302  501.659   48.976  210.751   9.8176  208.341   10.286 2.409637 14.21945 
1 1 1    9   -2   33 o  119.634   6.2489  164.914   17.078  160.274   23.689  169.935   24.644  117.622   8.8504  121.122   8.9384 -3.499985 12.57874 
1 1 1    9   -2   34 o  228.106   10.307  602.328   53.758  602.328   53.758   0.0000   0.0000  228.106   10.307  ?   ?  0.000000 10.30694 
1 1 1    9   -2   35 o  111.779   8.6107  144.936   21.895  144.936   21.895   0.0000   0.0000  111.779   8.6107  ?   ?  0.000000 8.610731 
1 1 1    9   -2   36 o   72.760   6.5124   61.399   10.748   71.703   14.880   50.160   15.541   78.398   8.4110   64.964   10.815 13.43449 13.70087 
1 1 1    9   -2   37 o  230.918   7.4604  615.310   39.441  600.883   54.778  630.842   56.835  227.438   10.535  233.011   10.668 -5.573227 14.99314 
1 1 1    9   -2   38 o  163.632   6.6679  309.012   24.960  319.786   34.654  297.396   35.982  165.974   9.1430  159.872   9.8658 6.101318 13.45099 
1 1 1    9   -2   39 o  297.448   12.476  1036.76   84.886   0.0000   0.0000  1036.76   84.886  ?   ?   297.448   12.476 0.000000 12.47637 
1 1 1    9   -2   40 o  148.729   9.5999  258.350   32.556   0.0000   0.0000  258.350   32.556  ?   ?   148.729   9.5999 0.000000 9.599895 
1 1 1    9   -2   41 o  210.052   10.039  517.108   48.201  517.108   48.201   0.0000   0.0000  210.052   10.039  ?   ?  0.000000 10.03904 
1 1 1    9   -2   42 f  130.371   6.4079  197.338   19.093  202.292   26.154  191.685   27.936  131.290   8.7396  127.468   9.6313 3.822052 13.00544 
1 1 1    9   -2   43 o  177.694   10.191  375.089   41.338   0.0000   0.0000  375.089   41.338  ?   ?   177.694   10.191 0.000000 10.19061 
1 1 1    9   -2   44 o   23.598   8.7985   5.1369   6.3794   5.0681   9.6050   5.1911   8.5333   26.682   10.570   25.756   10.035 0.9251080 14.57450 
1 1 1    9   -2   45 o   78.380   6.7289   72.414   11.974   86.087   16.493   57.177   17.411   84.805   8.6025   67.714   11.635 17.09058 14.47009 
1 1 1    9   -2   46 o   67.548   9.7493   56.033   14.661   56.033   14.661   0.0000   0.0000   67.548   9.7493  ?   ?  0.000000 9.749328 
1 1 1    9   -2   47 o   79.952   9.3202   78.382   16.763   78.382   16.763   0.0000   0.0000   79.952   9.3202  ?   ?  0.000000 9.320198 
1 1 1    9   -2   48 o   45.735   9.4264   26.398   9.5544   16.496   11.800   45.249   16.281   36.258   12.101   58.543   12.511 -22.28599 17.40578 
1 1 1    9   -2   49 o   83.843   7.1128   84.564   13.542   91.305   17.220   73.637   21.924   86.061   8.8546   73.991   13.420 12.06993 16.07753 
1 1 1    9   -2   50 f   47.097   15.912   32.717   20.396   0.0000   0.0000   32.717   20.396  ?   ?    47.097   15.912 0.000000 15.91159 
1 1 1    9   -2   51 o  105.802   13.654  156.423   32.346   0.0000   0.0000  156.423   32.346  ?   ?   105.802   13.654 0.000000 13.65404 
1 1 1    9   -1    0 o  298.787   8.9323  1025.28   61.113  1006.24   86.130  1044.58   86.728  295.697   12.736  301.300   12.584 -5.603851 17.90413 
1 1 1    9   -1    1 o  733.759   17.442  6194.23  293.394  6436.50  414.725  5951.49  415.120  746.292   24.273  717.343   25.283 28.94946 35.04886 
1 1 1    9   -1    2 o  436.303   11.399  2186.66  113.912  2196.00  161.218  2177.35  160.974  436.766   16.129  434.899   16.174 1.867096 22.84203 
1 1 1    9   -1    3 f  663.863   15.955  5065.49  242.818  5088.51  343.568  5042.51  343.227  664.074   22.601  661.046   22.683 3.027527 32.02053 
1 1 1    9   -1    4 o  166.936   7.0221  320.157   26.813  315.045   37.776  325.348   38.065  165.398   10.010  168.098   9.9219 -2.699341 14.09394 
1 1 1    9   -1    5 o  249.404   8.0857  714.218   46.168  708.318   64.853  720.281   65.740  248.156   11.431  250.242   11.490 -2.086700 16.20766 
1 1 1    9   -1    6 o  1130.49   26.024 14754.46  674.423 15029.76  953.263 14478.56  954.294  1136.43   36.639  1115.03   37.386 21.40125 52.34613 
1 1 1    9   -1    7 o  792.573   26.511  7264.03  481.011   0.0000   0.0000  7264.03  481.011  ?   ?   792.573   26.511 0.000000 26.51116 
1 1 1    9   -1    8 o  503.083   17.898  2915.53  206.092   0.0000   0.0000  2915.53  206.092  ?   ?   503.083   17.898 0.000000 17.89846 
1 1 1    9   -1    9 o  516.953   18.285  3080.03  216.355   0.0000   0.0000  3080.03  216.355  ?   ?   516.953   18.285 0.000000 18.28525 
1 1 1    9   -1   10 o  279.688   11.999  900.055   76.757   0.0000   0.0000  900.055   76.757  ?   ?   279.688   11.999 0.000000 11.99932 
1 1 1    9   -1   11 o  387.534   10.297  1725.27   91.399  1715.07  128.779  1735.62  129.743  385.954   14.581  388.260   14.603 -2.306641 20.63617 
1 1 1    9   -1   12 o  1048.78   24.248 12715.62  582.979 13356.94  823.814 12072.30  825.099  1070.22   33.620  1016.42   35.465 53.80029 48.86780 
1 1 1    9   -1   13 o  616.629   14.793  4371.65  209.118  4247.91  294.908  4496.81  296.573  606.491   21.244  624.132   20.757 -17.64050 29.70098 
1 1 1    9   -1   14 f  550.931   13.397  3486.82  169.207  3355.63  238.252  3620.34  240.351  539.483   19.296  560.477   18.733 -20.99371 26.89305 
1 1 1    9   -1   15 o  713.762   16.803  5856.81  274.936  5787.98  387.699  5926.44  389.948  708.086   23.918  716.546   23.772 -8.459534 33.72237 
1 1 1    9   -1   16 o  428.220   10.927  2105.42  107.176  2066.66  150.428  2145.38  152.739  423.892   15.506  431.906   15.451 -8.013397 21.89025 
1 1 1    9   -1   17 o  323.109   8.9139  1198.27   65.963  1131.81   92.179  1268.02   94.433  313.779   12.842  332.182   12.423 -18.40338 17.86712 
1 1 1    9   -1   18 o  642.851   21.579  4757.05  317.560  4757.05  317.560   0.0000   0.0000  642.851   21.579  ?   ?  0.000000 21.57904 
1 1 1    9   -1   19 o  326.380   8.9575  1222.58   66.958  1224.55   93.570  1220.51   95.856  326.444   12.527  325.882   12.856 0.5619202 17.94994 
1 1 1    9   -1   20 o  565.140   19.236  3674.58  248.847  3674.58  248.847   0.0000   0.0000  565.140   19.236  ?   ?  0.000000 19.23584 
1 1 1    9   -1   22 f  874.138   28.655  8829.30  573.452  8829.30  573.452   0.0000   0.0000  874.138   28.655  ?   ?  0.000000 28.65532 
1 1 1    9   -1   23 o  757.477   17.694  6597.28  307.246  6657.88  433.128  6535.90  435.907  759.385   24.914  752.302   25.312 7.083435 35.51603 
1 1 1    9   -1   24 o  848.346   19.649  8287.24  382.139  8264.56  539.018  8310.16  541.846  844.782   27.871  847.091   27.941 -2.307983 39.46515 
1 1 1    9   -1   25 o  799.805   18.581  7370.03  340.683  7223.17  480.383  7518.63  483.225  789.248   26.589  805.377   26.208 -16.12860 37.33363 
1 1 1    9   -1   26 o  438.954   11.058  2215.14  111.188  2169.42  155.946  2262.42  158.573  433.739   15.710  442.961   15.640 -9.222168 22.16786 
1 1 1    9   -1   27 o  590.732   20.308  4044.48  274.600   0.0000   0.0000  4044.48  274.600  ?   ?   590.732   20.308 0.000000 20.30752 
1 1 1    9   -1   28 o  237.545   10.760  650.327   58.442   0.0000   0.0000  650.327   58.442  ?   ?   237.545   10.760 0.000000 10.76002 
1 1 1    9   -1   29 o  316.189   8.8023  1149.98   63.741  1180.25   89.086  1118.23   91.238  319.818   12.173  311.175   12.818 8.642578 17.67692 
1 1 1    9   -1   30 f  273.643   8.0583  861.375   50.496  875.842   70.349  846.000   72.524  275.485   11.162  270.649   11.717 4.835754 16.18279 
1 1 1    9   -1   31 o  217.820   7.1787  545.765   35.798  537.831   49.673  554.339   51.635  215.860   10.066  219.118   10.308 -3.257950 14.40759 
1 1 1    9   -1   32 o   54.503   7.1561   34.727   8.7255   43.095   12.534   26.859   12.154   60.475   9.3419   47.302   11.353 13.17348 14.70235 
1 1 1    9   -1   33 o  241.884   7.5718  673.769   41.934  668.655   58.277  679.260   60.387  240.427   10.599  242.267   10.901 -1.839554 15.20464 
1 1 1    9   -1   34 o  368.557   9.8178  1569.17   82.876  1568.72  115.939  1569.64  118.513  367.116   13.801  367.098   14.109 0.1818848E-01 19.73629 
1 1 1    9   -1   35 o  156.277   8.9892  282.720   32.068  282.720   32.068   0.0000   0.0000  156.277   8.9892  ?   ?  0.000000 8.989161 
1 1 1    9   -1   36 o   61.069   9.6218   44.127   13.025   44.127   13.025   0.0000   0.0000   61.069   9.6218  ?   ?  0.000000 9.621758 
1 1 1    9   -1   37 o   38.264   8.6569   17.576   7.4155   30.594   10.324   3.7017   10.658   50.677   9.2265   27.225   11.014 23.45234 14.36821 
1 1 1    9   -1   38 o  289.749   11.842  979.575   78.494  979.575   78.494   0.0000   0.0000  289.749   11.842  ?   ?  0.000000 11.84223 
1 1 1    9   -1   39 o   92.222   8.6347   99.274   18.043   99.274   18.043   0.0000   0.0000   92.222   8.6347  ?   ?  0.000000 8.634749 
1 1 1    9   -1   41 o  207.915   10.682  508.043   50.742   0.0000   0.0000  508.043   50.742  ?   ?   207.915   10.682 0.000000 10.68175 
1 1 1    9   -1   42 o   50.348   11.089   31.066   12.453   0.0000   0.0000   31.066   12.453  ?   ?    50.348   11.089 0.000000 11.08935 
1 1 1    9   -1   43 o   44.158   7.8874   23.441   7.6914   18.723   10.557   28.778   11.229   39.128   11.200   48.409   10.427 -9.280872 15.30235 
1 1 1    9   -1   44 o   70.400   7.0550   58.456   11.233   68.414   15.919   48.581   15.852   75.443   9.4086   62.671   11.456 12.77151 14.82401 
1 1 1    9   -1   45 o  110.281   6.7670  142.895   17.026  131.554   22.428  158.318   26.155  104.588   9.4563  114.455   10.071 -9.867302 13.81468 
1 1 1    9   -1   46 o   92.642   6.8784  101.494   14.504   82.935   18.630  130.053   23.110   82.236   10.093  103.334   9.8757 -21.09794 14.12107 
1 1 1    9   -1   47 o   14.814   7.0000  -6.7737   6.2525  -4.0228   6.9115 -19.1710   14.672   17.225   7.8654   21.282   10.237 -4.056688 12.91004 
1 1 1    9   -1   48 o   35.059   11.190   15.470   10.145   15.470   10.145   0.0000   0.0000   35.059   11.190  ?   ?  0.000000 11.19016 
1 1 1    9   -1   49 o   18.869   8.2724  -0.9168   6.8490  -0.3523   8.0415  -2.4081   13.070   20.780   9.0395   25.084   11.190 -4.303761 14.38482 
1 1 1    9   -1   50 o   80.481   7.1060   78.500   12.976   63.796   16.461  102.635   21.089   70.281   10.541   89.424   10.486 -19.14255 14.86896 
1 1 1    9   -1   51 o   23.706   9.4813   4.5486   7.8011   3.7029   8.9231   7.2913   16.069   24.098   9.9513   31.234   13.159 -7.136406 16.49821 
1 1 1    9    0    0 o  396.441   10.652  1805.34   96.715  1823.03  136.719  1787.62  136.833  397.960   15.013  394.053   15.176 3.907288 21.34702 
1 1 1    9    0    1 o  614.479   14.931  4339.02  210.323  4218.64  297.081  4460.00  297.803  604.698   21.465  621.876   20.919 -17.17841 29.97249 
1 1 1    9    0    2 o  273.821   8.5112  860.910   53.362  839.743   75.256  882.314   75.675  270.181   12.182  276.977   11.946 -6.795929 17.06185 
1 1 1    9    0    3 o  651.018   15.688  4870.24  234.135  4514.63  331.162  5225.67  331.073  625.453   23.136  673.276   21.478 -47.82257 31.56870 
1 1 1    9    0    4 f  322.364   9.3204  1193.17   68.805  1130.42   97.424  1255.62   97.188  313.458   13.590  330.452   12.854 -16.99417 18.70589 
1 1 1    9    0    5 o  898.716   20.945  9298.49  431.528  9316.16  610.053  9280.79  610.493  897.117   29.704  895.386   29.784 1.730103 42.06423 
1 1 1    9    0    6 o  563.935   13.859  3652.36  179.164  3541.08  252.760  3764.73  253.996  554.350   19.922  571.685   19.409 -17.33496 27.81352 
1 1 1    9    0    7 o  714.353   16.951  5866.90  277.597  5623.86  392.017  6111.35  393.148  697.823   24.544  727.677   23.599 -29.85461 34.04844 
1 1 1    9    0    8 o  486.963   17.470  2730.80  194.713   0.0000   0.0000  2730.80  194.713  ?   ?   486.963   17.470 0.000000 17.47043 
1 1 1    9    0    9 o   73.441   8.8941   62.785   14.669   0.0000   0.0000   62.785   14.669  ?   ?    73.441   8.8941 0.000000 8.894104 
1 1 1    9    0   10 o  320.684   13.000  1183.39   95.375   0.0000   0.0000  1183.39   95.375  ?   ?   320.684   13.000 0.000000 13.00042 
1 1 1    9    0   11 o  982.859   32.522 11251.20  731.757   0.0000   0.0000 11251.20  731.757  ?   ?   982.859   32.522 0.000000 32.52182 
1 1 1    9    0   12 o   71.079   8.7893   58.858   14.017   0.0000   0.0000   58.858   14.017  ?   ?    71.079   8.7893 0.000000 8.789285 
1 1 1    9    0   13 o  756.606   17.856  6591.37  309.712  6977.47  437.195  6202.42  438.807  776.500   24.591  731.583   26.207 44.91681 35.93782 
1 1 1    9    0   14 o  299.932   8.6452  1032.98   59.381  1016.66   83.202  1049.92   84.774  297.284   12.235  302.113   12.266 -4.829376 17.32446 
1 1 1    9    0   15 o  507.724   12.512  2959.84  145.634  2836.68  204.820  3085.77  207.113  496.269   18.033  517.701   17.476 -21.43188 25.11236 
1 1 1    9    0   16 o  454.570   11.519  2372.85  119.943  2481.31  168.503  2261.44  170.770  464.475   15.848  443.294   16.835 21.18088 23.12097 
1 1 1    9    0   17 o  315.457   12.358  1143.72   89.200  1143.72   89.200   0.0000   0.0000  315.457   12.358  ?   ?  0.000000 12.35847 
1 1 1    9    0   18 o  296.932   8.4688  1011.93   57.588  982.028   80.257  1043.66   82.680  292.314   12.002  301.362   11.992 -9.048981 16.96628 
1 1 1    9    0   19 o  793.121   18.374  7226.50  334.075  6917.97  470.874  7539.19  474.048  774.608   26.556  808.843   25.598 -34.23450 36.88482 
1 1 1    9    0   20 o  371.982   14.059  1590.49  119.674   0.0000   0.0000  1590.49  119.674  ?   ?   371.982   14.059 0.000000 14.05924 
1 1 1    9    0   21 o  143.805   6.1816  237.545   20.331  237.047   27.945  238.105   29.634  143.515   8.5324  143.801   9.0351 -0.2854309 12.42718 
1 1 1    9    0   22 o  360.576   13.394  1494.58  110.520  1494.58  110.520   0.0000   0.0000  360.576   13.394  ?   ?  0.000000 13.39367 
1 1 1    9    0   23 o  192.306   9.3401  425.255   41.053  425.255   41.053   0.0000   0.0000  192.306   9.3401  ?   ?  0.000000 9.340138 
1 1 1    9    0   24 o  441.773   11.032  2240.23  111.728  2073.03  156.456  2414.23  159.606  424.320   16.113  458.062   15.220 -33.74197 22.16541 
1 1 1    9    0   25 o  273.370   8.0052  858.132   50.113  866.675   69.602  848.936   72.212  274.504   11.083  271.629   11.624 2.875275 16.06069 
1 1 1    9    0   26 o  531.570   12.907  3249.14  157.289  3165.90  220.956  3334.66  223.954  523.536   18.439  537.376   18.206 -13.83972 25.91235 
1 1 1    9    0   27 f  689.507   16.280  5484.13  257.325  5447.76  362.442  5521.10  365.402  684.637   23.126  689.221   23.160 -4.583923 32.72892 
1 1 1    9    0   28 o  274.587   11.613  869.209   72.938   0.0000   0.0000  869.209   72.938  ?   ?   274.587   11.613 0.000000 11.61339 
1 1 1    9    0   29 o   48.863   10.163   28.486   11.012   0.0000   0.0000   28.486   11.012  ?   ?    48.863   10.163 0.000000 10.16265 
1 1 1    9    0   30 o  402.443   10.416  1866.07   96.017  1870.46  134.439  1861.51  137.180  401.913   14.616  400.854   14.954 1.059357 20.91047 
1 1 1    9    0   31 o  154.511   6.4147  274.654   22.672  293.885   31.266  253.329   32.924  159.615   8.5762  148.011   9.7578 11.60374 12.99099 
1 1 1    9    0   32 o  107.609   6.1381  133.434   15.079  137.279   20.581  128.978   22.157  108.919   8.3052  105.429   9.2614 3.489769 12.43985 
1 1 1    9    0   33 o  182.879   6.7529  384.997   28.262  378.589   38.942  392.128   41.080  180.982   9.4186  184.141   9.7666 -3.159195 13.56818 
1 1 1    9    0   34 o  119.448   6.1733  164.436   16.847  165.384   23.164  163.373   24.547  119.502   8.5111  118.683   9.0913 0.8184433 12.45354 
1 1 1    9    0   35 o  176.661   6.7651  359.596   27.347  377.390   37.746  339.936   39.676  180.602   9.1466  171.192   10.155 9.410507 13.66727 
1 1 1    9    0   36 o  156.787   6.5166  283.334   23.371  293.973   32.165  271.434   34.017  159.343   8.8400  152.924   9.7543 6.419357 13.16405 
1 1 1    9    0   37 o  109.293   8.6017  138.774   21.378  138.774   21.378   0.0000   0.0000  109.293   8.6017  ?   ?  0.000000 8.601739 
1 1 1    9    0   38 o  224.184   10.282  584.330   52.702  584.330   52.702   0.0000   0.0000  224.184   10.282  ?   ?  0.000000 10.28208 
1 1 1    9    0   39 o   43.272   7.8431   22.290   7.4938   11.502   10.134   35.308   11.132   32.758   11.214   54.468   9.2453 -21.70975 14.53346 
1 1 1    9    0   40 f   67.303   6.6957   52.797   10.194   50.910   13.502   55.299   15.546   65.582   9.2361   68.165   10.267 -2.582924 13.80972 
1 1 1    9    0   41 o  192.240   10.357  433.848   45.476   0.0000   0.0000  433.848   45.476  ?   ?   192.240   10.357 0.000000 10.35735 
1 1 1    9    0   42 o   76.955   9.7829   70.561   16.869   0.0000   0.0000   70.561   16.869  ?   ?    76.955   9.7829 0.000000 9.782891 
1 1 1    9    0   43 o  106.047   6.4537  131.075   15.615  129.267   21.108  133.260   23.208  104.540   8.8919  105.859   9.6698 -1.318794 13.13666 
1 1 1    9    0   44 o   41.441   8.8887   21.017   8.1912   11.488   11.769   29.970   11.408   33.160   12.020   49.249   10.430 -16.08854 15.91368 
1 1 1    9    0   45 o   53.501   9.0105   34.870   10.659   37.270   13.173   30.318   18.140   54.687   10.890   48.529   14.888 6.158127 18.44585 
1 1 1    9    0   46 o   55.170   8.5624   37.058   10.478   32.577   12.654   46.836   18.691   50.693   11.189   59.742   13.908 -9.049076 17.85010 
1 1 1    9    0   47 f   95.977   6.7930  109.312   14.850  100.694   19.193  122.163   23.438   90.725   9.3626   99.264   10.457 -8.539032 14.03577 
1 1 1    9    0   48 o   27.209   9.8501   7.9951   7.9006   5.0445   10.197   12.427   12.497   26.644   10.776   33.360   12.338 -6.716028 16.38102 
1 1 1    9    0   49 o   63.933   10.404   52.047   14.724   52.047   14.724   0.0000   0.0000   63.933   10.404  ?   ?  0.000000 10.40359 
1 1 1    9    0   50 o   42.275   11.738   24.100   11.779   24.100   11.779   0.0000   0.0000   42.275   11.738  ?   ?  0.000000 11.73787 
1 1 1    9    0   51 f   38.994   10.061   20.089   9.0528   12.697   11.245   33.701   15.260   32.226   11.739   48.669   13.301 -16.44377 17.74049 
1 1 1    9    1    0 o  314.391   9.1836  1135.07   66.118  1099.11   93.562  1170.94   93.447  309.052   13.237  319.048   12.803 -9.995514 18.41496 
1 1 1    9    1    1 o  442.559   11.517  2249.78  116.744  2256.24  165.077  2243.33  165.123  442.721   16.293  441.445   16.345 1.276215 23.07850 
1 1 1    9    1    2 o  1128.23   25.945 14692.36  671.043 13720.84  948.615 15665.44  949.381  1085.27   38.188  1160.87   35.717 -75.59937 52.28810 
1 1 1    9    1    3 o  292.639   8.8090  983.246   59.028  952.091   83.221  1014.79   83.739  287.702   12.649  297.067   12.323 -9.365356 17.65939 
1 1 1    9    1    4 o  589.022   14.402  3984.81  194.469  4049.82  275.035  3919.81  275.005  592.880   20.266  583.225   20.601 9.655090 28.89804 
1 1 1    9    1    5 o  605.065   14.736  4205.21  204.396  4106.24  289.193  4304.01  288.927  596.864   21.169  611.167   20.652 -14.30304 29.57393 
1 1 1    9    1    6 o  102.137   6.4459  120.099   15.016  125.059   21.217  115.121   21.254  104.025   8.9849   99.732   9.4076 4.293335 13.00886 
1 1 1    9    1    7 o  412.882   10.890  1957.72  102.982  1764.10  145.018  2154.69  146.267  391.449   16.195  432.834   14.763 -41.38492 21.91386 
1 1 1    9    1    8 o  741.457   17.565  6322.65  298.554  6458.06  421.600  6186.44  422.841  747.748   24.629  731.695   25.246 16.05347 35.26966 
1 1 1    9    1    9 o  670.956   16.074  5175.87  247.240  5560.08  349.292  4790.08  350.010  694.153   21.978  643.878   23.753 50.27472 32.36101 
1 1 1    9    1   10 o   82.219   8.9653   78.485   16.624   0.0000   0.0000   78.485   16.624  ?   ?    82.219   8.9653 0.000000 8.965281 
1 1 1    9    1   11 f  720.557   24.338  6007.96  401.453   0.0000   0.0000  6007.96  401.453  ?   ?   720.557   24.338 0.000000 24.33835 
1 1 1    9    1   12 o  657.752   22.442  5002.20  337.895   0.0000   0.0000  5002.20  337.895  ?   ?   657.752   22.442 0.000000 22.44173 
1 1 1    9    1   13 o  285.448   12.122  937.604   79.146   0.0000   0.0000  937.604   79.146  ?   ?   285.448   12.122 0.000000 12.12248 
1 1 1    9    1   14 o  1246.68   28.638 18005.91  818.470 18394.35  1156.51 17616.15  1158.47  1252.94   40.317  1225.46   41.296 27.47180 57.71314 
1 1 1    9    1   15 o  814.057   19.012  7626.58  354.797  7680.43  500.662  7572.25  502.862  814.870   26.838  809.018   27.152 5.851440 38.17758 
1 1 1    9    1   16 o  995.327   32.584 11478.37  742.487 11478.37  742.487   0.0000   0.0000  995.327   32.584  ?   ?  0.000000 32.58438 
1 1 1    9    1   17 o  695.032   16.349  5548.50  260.498  5322.64  366.949  5777.97  369.868  679.577   23.590  708.205   22.812 -28.62756 32.81543 
1 1 1    9    1   18 o  275.782   8.1222  872.923   51.294  826.899   71.315  922.250   73.831  268.215   11.626  283.300   11.392 -15.08450 16.27672 
1 1 1    9    1   19 o  411.156   15.181  1943.31  142.845   0.0000   0.0000  1943.31  142.845  ?   ?   411.156   15.181 0.000000 15.18115 
1 1 1    9    1   20 o  186.421   6.7581  398.994   28.833  412.943   39.702  383.425   41.944  189.529   9.1648  182.555   10.061 6.973953 13.60977 
1 1 1    9    1   21 o  771.297   17.981  6835.73  317.935  6803.13  447.921  6868.83  451.355  768.087   25.474  771.778   25.546 -3.691040 36.07658 
1 1 1    9    1   22 o  429.658   10.890  2119.49  107.180  2079.75  149.968  2160.99  153.235  425.254   15.409  433.488   15.445 -8.233673 21.81671 
1 1 1    9    1   23 o  724.666   24.048  6060.37  398.939  6060.37  398.939   0.0000   0.0000  724.666   24.048  ?   ?  0.000000 24.04761 
1 1 1    9    1   24 o  875.791   28.776  8887.08  576.958  8887.08  576.958   0.0000   0.0000  875.791   28.776  ?   ?  0.000000 28.77627 
1 1 1    9    1   25 o  609.053   14.452  4265.02  201.777  4025.47  283.557  4510.75  287.188  590.328   20.986  625.143   20.066 -34.81525 29.03548 
1 1 1    9    1   26 o  554.339   13.440  3534.44  170.794  3565.43  239.852  3502.57  243.263  555.523   18.861  550.494   19.306 5.028687 26.99035 
1 1 1    9    1   27 o  479.870   11.890  2648.48  130.801  2614.27  183.433  2683.88  186.567  475.652   16.849  481.937   16.913 -6.284302 23.87337 
1 1 1    9    1   28 o   36.473   7.9452   15.871   6.4548   5.7912   8.7653   27.815   9.5409   26.957   10.256   48.443   8.9199 -21.48602 13.59219 
1 1 1    9    1   29 o  376.667   14.261  1640.29  122.919   0.0000   0.0000  1640.29  122.919  ?   ?   376.667   14.261 0.000000 14.26088 
1 1 1    9    1   30 o  260.125   11.360  781.249   67.581   0.0000   0.0000  781.249   67.581  ?   ?   260.125   11.360 0.000000 11.36032 
1 1 1    9    1   31 o  408.727   10.548  1926.33   98.755  1910.56  138.191  1942.80  141.177  405.855   14.878  409.206   15.075 -3.350769 21.18069 
1 1 1    9    1   32 o  171.851   6.6371  339.836   26.098  372.827   35.894  302.832   38.015  179.763   8.7362  161.746   10.306 18.01689 13.51046 
1 1 1    9    1   33 o  231.654   7.4245  617.922   39.377  603.165   54.438  634.115   57.027  228.361   10.426  234.112   10.654 -5.751358 14.90659 
1 1 1    9    1   34 o  297.029   8.5350  1017.55   58.056  1032.14   80.670  1001.87   83.618  298.313   11.820  293.710   12.447 4.602631 17.16478 
1 1 1    9    1   35 o  199.351   7.0029  457.924   31.954  460.013   44.047  455.602   46.426  199.334   9.6678  198.252   10.250 1.082382 14.09006 
1 1 1    9    1   36 o   80.410   6.4767   74.871   11.838   71.987   16.251   78.133   17.279   78.421   9.2154   81.711   9.3953 -3.290092 13.16038 
1 1 1    9    1   37 o  173.675   6.7295  347.835   26.742  343.461   36.607  352.841   39.161  172.103   9.3131  174.328   9.8391 -2.225296 13.54773 
1 1 1    9    1   38 o  274.707   11.460  879.688   72.014  879.688   72.014   0.0000   0.0000  274.707   11.460  ?   ?  0.000000 11.46040 
1 1 1    9    1   39 o   32.371   10.904   11.433   9.5786   11.433   9.5786   0.0000   0.0000   32.371   10.904  ?   ?  0.000000 10.90422 
1 1 1    9    1   40 o   96.986   6.3058  108.954   13.944  105.847   18.990  112.590   20.541   95.112   8.8094   98.020   9.2507 -2.907562 12.77421 
1 1 1    9    1   41 o   57.069   10.649   39.335   13.420   0.0000   0.0000   39.335   13.420  ?   ?    57.069   10.649 0.000000 10.64916 
1 1 1    9    1   42 o   96.820   6.2345  108.956   13.764  111.340   18.463  105.973   20.650   97.350   8.3539   94.570   9.6609 2.780457 12.77184 
1 1 1    9    1   43 o  193.649   10.638  446.552   47.046   0.0000   0.0000  446.552   47.046  ?   ?   193.649   10.638 0.000000 10.63845 
1 1 1    9    1   44 o   75.957   7.2684   68.074   12.502   65.777   16.155   71.504   19.741   73.812   9.7882   76.243   11.665 -2.431084 15.22743 
1 1 1    9    1   45 o   40.666   9.8062   20.555   9.0348   20.943   11.425   19.907   14.761   40.873   11.636   40.529   13.535 0.3433037 17.84913 
1 1 1    9    1   46 o   57.635   8.2365   40.222   10.573   34.957   13.496   48.588   17.013   52.405   11.546   61.570   12.482 -9.164703 17.00318 
1 1 1    9    1   47 o   54.582   8.4405   36.472   10.221   27.570   13.059   50.545   16.420   45.980   12.193   62.750   11.849 -16.76997 17.00158 
1 1 1    9    1   48 o   57.814   7.9132   40.749   10.213   40.779   13.330   40.707   15.892   56.533   10.677   55.353   12.782 1.179657 16.65437 
1 1 1    9    1   49 o   46.783   8.8188   27.441   9.1112   34.376   11.191   13.806   15.691   52.057   9.7355   35.457   13.664 16.59956 16.77718 
1 1 1    9    1   50 o   33.533   11.449   14.212   10.562   14.212   10.562   0.0000   0.0000   33.533   11.449  ?   ?  0.000000 11.44902 
1 1 1    9    1   51 o   25.449   10.340   4.9745   9.4393   4.9745   9.4393   0.0000   0.0000   25.449   10.340  ?   ?  0.000000 10.34011 
1 1 1    9    2    0 o  311.215   9.1026  1112.21   64.872  1054.61   91.654  1170.04   91.833  302.725   13.239  318.950   12.584 -16.22446 18.26575 
1 1 1    9    2    1 o  1159.02   26.671 15516.98  708.635 15024.11  1002.19 16009.79  1002.13  1135.08   38.571  1172.39   37.334 -37.30908 53.67979 
1 1 1    9    2    2 o  427.712   11.230  2101.02  110.016  2152.61  155.596  2049.46  155.577  432.528   15.718  421.982   16.112 10.54593 22.50918 
1 1 1    9    2    3 o  556.750   13.748  3559.56  175.473  3505.04  247.840  3614.36  248.473  551.593   19.631  560.175   19.378 -8.582214 27.58438 
1 1 1    9    2    4 o  458.583   11.809  2415.32  124.046  2290.46  175.084  2541.17  175.772  446.060   17.154  469.963   16.340 -23.90253 23.69074 
1 1 1    9    2    5 o  477.127   12.176  2614.81  133.070  2523.58  188.133  2706.15  188.246  468.195   17.559  484.927   16.960 -16.73163 24.41242 
1 1 1    9    2    6 o  1303.39   29.882 19643.28  892.867 18382.16  1262.82 20903.96  1262.59  1253.77   44.005  1338.73   41.190 -84.96057 60.27421 
1 1 1    9    2    7 o  1034.17   23.905 12330.65  566.740 12518.46  801.298 12142.65  801.686  1038.52   33.702  1022.59   34.247 15.93109 48.04863 
1 1 1    9    2    8 o  215.841   7.6094  534.995   37.593  551.966   52.695  517.406   53.646  219.059   10.524  212.033   11.075 7.026474 15.27783 
1 1 1    9    2    9 o  786.169   18.543  7113.15  334.187  7399.84  471.898  6824.71  473.328  799.947   25.766  767.885   26.930 32.06213 37.27130 
1 1 1    9    2   10 o  433.134   11.253  2155.42  111.641  2086.07  157.375  2225.68  158.399  425.569   16.161  439.654   15.741 -14.08395 22.56005 
1 1 1    9    2   11 o  629.285   15.139  4553.90  218.397  4232.50  308.339  4877.49  309.384  605.124   22.265  649.994   20.790 -44.86963 30.46229 
1 1 1    9    2   12 o  870.131   28.991  8798.09  577.482   0.0000   0.0000  8798.09  577.482  ?   ?   870.131   28.991 0.000000 28.99089 
1 1 1    9    2   13 o  719.372   24.309  5989.19  400.305   0.0000   0.0000  5989.19  400.305  ?   ?   719.372   24.309 0.000000 24.30878 
1 1 1    9    2   14 o  1332.80   43.900 20898.27  1339.47   0.0000   0.0000 20898.27  1339.47  ?   ?   1332.80   43.900 0.000000 43.89996 
1 1 1    9    2   16 o  300.695   8.6811  1037.97   59.778  1074.63   83.537  999.496   85.579  305.759   11.941  294.804   12.693 10.95511 17.42660 
1 1 1    9    2   17 o  547.695   13.321  3443.04  167.251  3336.69  235.106  3552.01  237.979  538.446   19.077  555.611   18.711 -17.16486 26.72112 
1 1 1    9    2   18 o  384.852   14.537  1702.57  128.024   0.0000   0.0000  1702.57  128.024  ?   ?   384.852   14.537 0.000000 14.53722 
1 1 1    9    2   19 o  255.527   7.8062  749.418   45.674  730.651   63.280  769.828   65.990  252.136   10.974  258.809   11.149 -6.673096 15.64369 
1 1 1    9    2   20 o  784.819   18.209  7076.61  327.605  6809.70  461.393  7347.99  465.237  768.470   26.229  798.436   25.450 -29.96631 36.54685 
1 1 1    9    2   21 f  417.085   10.656  1997.02  101.802  1921.60  142.204  2076.30  145.802  408.801   15.201  424.978   14.989 -16.17688 21.34787 
1 1 1    9    2   22 o  414.636   10.575  1973.80  100.438  1871.26  140.185  2081.95  143.973  403.364   15.187  425.532   14.781 -22.16809 21.19290 
1 1 1    9    2   23 o  138.257   6.2174  219.630   19.656  257.511   26.810  175.608   28.902  149.635   7.8431  123.280   10.321 26.35505 12.96308 
1 1 1    9    2   24 o  122.380   8.1627  172.567   22.769  172.567   22.769   0.0000   0.0000  122.380   8.1627  ?   ?  0.000000 8.162683 
1 1 1    9    2   25 o  722.559   24.045  6042.96  397.729  6042.96  397.729   0.0000   0.0000  722.559   24.045  ?   ?  0.000000 24.04477 
1 1 1    9    2   26 o  331.189   12.617  1262.96   95.618  1262.96   95.618   0.0000   0.0000  331.189   12.617  ?   ?  0.000000 12.61705 
1 1 1    9    2   27 o  451.876   11.369  2349.39  117.677  2337.05  164.654  2362.28  168.245  449.855   15.992  452.224   16.255 -2.368622 22.80277 
1 1 1    9    2   28 f  223.824   7.2649  575.742   37.227  578.638   51.329  572.529   54.072  224.123   10.016  222.865   10.614 1.257065 14.59351 
1 1 1    9    2   29 o  399.473   10.355  1837.40   94.747  1820.33  132.257  1855.40  135.798  396.738   14.566  400.485   14.817 -3.746826 20.77789 
1 1 1    9    2   30 o  465.083   11.660  2495.11  124.222  2471.84  173.974  2519.32  177.430  461.455   16.472  465.810   16.642 -4.354950 23.41592 
1 1 1    9    2   31 o  766.566   26.218  6966.74  460.062   0.0000   0.0000  6966.74  460.062  ?   ?   766.566   26.218 0.000000 26.21844 
1 1 1    9    2   32 o  121.750   9.0100  171.596   24.969   0.0000   0.0000  171.596   24.969  ?   ?   121.750   9.0100 0.000000 9.009986 
1 1 1    9    2   33 o  430.000   11.065  2137.65  108.987  2213.86  152.489  2058.07  155.826  435.921   15.283  419.856   16.220 16.06519 22.28592 
1 1 1    9    2   34 o   39.356   8.1655   18.499   7.1253   28.815   10.433   9.4816   9.7546   49.139   9.6061   30.857   10.972 18.28201 14.58300 
1 1 1    9    2   35 o  415.856   10.819  2002.85  103.053  2068.52  144.049  1934.00  147.489  420.661   14.961  406.242   15.868 14.41885 21.80878 
1 1 1    9    2   36 o   36.496   8.9505   15.988   7.4305   36.166   10.574  -3.6922   10.443   55.342   8.6152   22.686   10.068 32.65611 13.25109 
1 1 1    9    2   37 o  124.318   6.2585  178.300   17.779  160.262   24.126  199.734   26.300  117.419   9.0323  131.202   8.7949 -13.78273 12.60690 
1 1 1    9    2   38 o   69.117   9.3138   56.279   14.382   56.279   14.382   0.0000   0.0000   69.117   9.3138  ?   ?  0.000000 9.313848 
1 1 1    9    2   39 o  162.654   9.0441  307.456   33.590  307.456   33.590   0.0000   0.0000  162.654   9.0441  ?   ?  0.000000 9.044111 
1 1 1    9    2   41 o   39.539   8.2033   18.818   7.1916   8.4850   9.7814   30.976   10.610   29.808   10.934   50.746   9.4686 -20.93744 14.46415 
1 1 1    9    2   42 o  107.959   6.3815  135.467   15.723  130.843   21.294  141.010   23.315  105.409   8.8950  109.289   9.3970 -3.880325 12.93929 
1 1 1    9    2   43 o   58.230   7.5617   40.202   9.8559   29.625   12.762   55.835   15.515   48.869   11.572   67.965   10.278 -19.09612 15.47725 
1 1 1    9    2   44 o  109.312   10.495  144.046   25.977   0.0000   0.0000  144.046   25.977  ?   ?   109.312   10.495 0.000000 10.49506 
1 1 1    9    2   45 o   29.819   12.104   5.6405   12.921   0.0000   0.0000   5.6405   12.921  ?   ?    29.819   12.104 0.000000 12.10416 
1 1 1    9    2   46 o   25.810   9.6446   6.4097   7.6735   6.7023   9.5288   5.8699   12.943   27.587   10.643   29.765   12.103 -2.178616 16.11686 
1 1 1    9    2   47 o   42.974   9.5609   23.240   9.1759   19.404   11.591   29.679   15.019   38.979   11.890   47.339   13.295 -8.360222 17.83592 
1 1 1    9    2   48 f   27.584   9.6671   8.6032   7.5508   10.916   9.6748   4.9991   12.077   30.834   10.931   28.174   11.600 2.660343 15.93879 
1 1 1    9    2   49 o   16.699   7.5277  -2.5740   6.0876  -2.3141   7.0768  -3.3137   11.938   18.322   8.1992   23.581   10.593 -5.259010 13.39588 
1 1 1    9    2   50 o   69.554   7.5716   59.189   11.878   55.908   15.008   64.688   19.433   65.916   10.266   69.081   12.740 -3.164680 16.36189 
1 1 1    9    2   51 f   34.449   10.095   15.562   8.4852   17.392   10.405   11.929   14.660   36.121   11.308   33.093   13.074 3.028267 17.28631 
1 1 1    9    3    0 o  265.164   11.785  808.852   71.459   0.0000   0.0000  808.852   71.459  ?   ?   265.164   11.785 0.000000 11.78499 
1 1 1    9    3    1 o  492.396   12.462  2785.57  140.559  2819.54  198.672  2751.53  198.889  494.826   17.542  488.783   17.780 6.042725 24.97646 
1 1 1    9    3    2 o  727.262   17.276  6081.20  288.024  6112.81  407.322  6049.59  407.334  727.625   24.454  723.820   24.584 3.804443 34.67515 
1 1 1    9    3    3 o  804.348   18.917  7442.18  348.812  7332.04  493.328  7552.30  493.261  796.449   27.059  808.436   26.652 -11.98755 37.98024 
1 1 1    9    3    4 o  339.649   9.6194  1324.56   74.824  1330.29  105.610  1318.77  106.026  340.099   13.573  338.611   13.687 1.488403 19.27586 
1 1 1    9    3    5 o  534.799   13.299  3283.98  163.050  3177.58  230.220  3391.06  230.957  525.232   19.152  542.686   18.592 -17.45435 26.69215 
1 1 1    9    3    6 o  536.439   13.333  3304.31  163.960  3070.75  231.749  3538.37  232.001  516.233   19.618  554.384   18.280 -38.15063 26.81491 
1 1 1    9    3    7 o  283.875   8.6684  925.265   56.345  933.533   79.763  917.029   79.606  284.901   12.241  282.360   12.328 2.541260 17.37308 
1 1 1    9    3    8 o  1073.55   24.768 13300.17  609.549 12748.50  861.819 13852.39  862.245  1046.55   35.975  1091.63   34.499 -45.08289 49.84343 
1 1 1    9    3    9 o  643.776   15.468  4764.21  228.282  4344.88  322.080  5187.50  323.603  613.313   22.948  670.615   21.076 -57.30267 31.15770 
1 1 1    9    3   10 o  296.599   8.7938  1010.29   59.726  889.677   83.765  1135.03   85.185  277.962   13.183  314.158   11.849 -36.19550 17.72570 
1 1 1    9    3   11 o  528.974   13.135  3215.31  159.276  3157.77  224.594  3273.53  225.914  523.211   18.755  532.767   18.525 -9.556458 26.36194 
1 1 1    9    3   12 o  315.154   9.0719  1140.82   65.474  1151.38   92.075  1130.02   93.121  316.295   12.724  313.316   12.993 2.978851 18.18601 
1 1 1    9    3   13 o  190.572   10.216  418.109   44.470   0.0000   0.0000  418.109   44.470  ?   ?   190.572   10.216 0.000000 10.21640 
1 1 1    9    3   15 o  581.772   20.167  3901.54  268.552   0.0000   0.0000  3901.54  268.552  ?   ?   581.772   20.167 0.000000 20.16668 
1 1 1    9    3   16 o  659.264   22.418  5010.30  338.319   0.0000   0.0000  5010.30  338.319  ?   ?   659.264   22.418 0.000000 22.41815 
1 1 1    9    3   17 o  363.871   14.052  1522.17  116.992   0.0000   0.0000  1522.17  116.992  ?   ?   363.871   14.052 0.000000 14.05165 
1 1 1    9    3   18 o  481.170   11.992  2656.42  132.275  2599.37  185.496  2715.44  188.675  475.431   17.047  485.950   16.963 -10.51929 24.04854 
1 1 1    9    3   19 o  747.319   17.563  6414.90  300.890  6536.29  423.673  6291.36  427.395  753.209   24.570  738.836   25.271 14.37268 35.24610 
1 1 1    9    3   20 o  966.733   22.268 10750.35  493.500 10791.81  695.863 10708.39  699.985  966.395   31.452  962.571   31.765 3.823608 44.70187 
1 1 1    9    3   21 o  659.559   15.574  4995.75  235.474  4839.47  330.927  5156.04  335.135  648.136   22.306  669.086   21.879 -20.95032 31.24451 
1 1 1    9    3   22 o  388.600   10.186  1733.67   90.663  1767.12  126.286  1698.09  130.238  392.052   14.074  384.246   14.813 7.806488 20.43291 
1 1 1    9    3   23 o  1249.27   28.358 18036.33  812.130 17367.81  1146.16 18710.39  1150.90  1219.79   41.047  1266.85   39.678 -47.06299 57.08951 
1 1 1    9    3   24 o  360.932   9.7059  1496.02   80.235  1592.11  111.534  1392.95  115.510  372.072   13.097  347.853   14.517 24.21869 19.55169 
1 1 1    9    3   25 o  537.407   13.144  3319.25  161.937  3411.98  226.893  3222.97  231.194  543.892   18.223  528.429   19.116 15.46234 26.41061 
1 1 1    9    3   26 o  273.916   11.170  863.586   69.992  863.586   69.992   0.0000   0.0000  273.916   11.170  ?   ?  0.000000 11.16968 
1 1 1    9    3   27 o  419.942   15.069  2035.50  144.830  2035.50  144.830   0.0000   0.0000  419.942   15.069  ?   ?  0.000000 15.06869 
1 1 1    9    3   28 o   63.297   6.2818   46.431   8.9952   48.104   12.183   44.425   13.338   64.157   8.4915   61.409   9.8039 2.748116 12.97008 
1 1 1    9    3   29 o  399.766   10.282  1840.11   94.150  1698.40  131.181  1990.65  135.208  383.079   14.966  414.961   14.234 -31.88245 20.65465 
1 1 1    9    3   30 o   73.010   6.0687   61.616   10.066   49.527   13.457   76.970   15.165   64.962   9.3013   81.415   8.2387 -16.45276 12.42540 
1 1 1    9    3   31 o  252.730   7.7264  734.944   44.712  700.519   61.614  773.237   64.985  246.254   10.942  258.736   10.981 -12.48222 15.50176 
1 1 1    9    3   32 o  431.833   15.964  2171.25  157.761   0.0000   0.0000  2171.25  157.761  ?   ?   431.833   15.964 0.000000 15.96365 
1 1 1    9    3   33 f  197.682   10.223  452.191   46.171   0.0000   0.0000  452.191   46.171  ?   ?   197.682   10.223 0.000000 10.22302 
1 1 1    9    3   34 o  161.540   6.5613  300.568   24.248  313.472   33.288  285.980   35.391  164.655   8.8513  157.076   9.8786 7.579071 13.26394 
1 1 1    9    3   35 o  165.594   6.5922  315.950   24.975  304.991   34.243  328.405   36.505  162.282   9.2428  168.368   9.4964 -6.086029 13.25180 
1 1 1    9    3   36 o  247.584   7.7445  707.158   43.902  694.690   60.533  720.994   63.767  244.642   10.820  249.130   11.194 -4.488586 15.56851 
1 1 1    9    3   37 f  201.614   9.7818  471.587   45.076  471.587   45.076   0.0000   0.0000  201.614   9.7818  ?   ?  0.000000 9.781816 
1 1 1    9    3   38 o   33.645   8.6176   13.586   6.6754   5.9483   9.2005   22.076   9.7001   27.379   10.485   42.786   10.060 -15.40697 14.53069 
1 1 1    9    3   40 o  141.848   8.7942  234.437   28.456  234.437   28.456   0.0000   0.0000  141.848   8.7942  ?   ?  0.000000 8.794169 
1 1 1    9    3   41 o  190.725   9.5884  425.940   41.788  425.940   41.788   0.0000   0.0000  190.725   9.5884  ?   ?  0.000000 9.588353 
1 1 1    9    3   42 o   47.591   9.2220   27.398   9.6976   26.415   12.265   29.036   15.840   46.302   11.585   48.429   13.672 -2.126804 17.92012 
1 1 1    9    3   43 o   45.311   9.2429   25.008   9.2753   20.119   11.730   33.167   15.152   40.529   11.868   51.446   12.878 -10.91728 17.51277 
1 1 1    9    3   44 o  175.961   6.9958  362.378   28.163  338.794   37.626  392.428   42.471  168.475   9.7841  180.991   10.278 -12.51561 14.19067 
1 1 1    9    3   45 o   27.778   11.572   3.2254   12.215   0.0000   0.0000   3.2254   12.215  ?   ?    27.778   11.572 0.000000 11.57195 
1 1 1    9    3   46 o   35.463   12.981   13.853   13.774   0.0000   0.0000   13.853   13.774  ?   ?    35.463   12.981 0.000000 12.98076 
1 1 1    9    3   47 o   72.965   7.2604   63.748   11.983   60.407   15.273   69.099   19.329   69.814   9.8135   73.550   11.868 -3.736160 15.39955 
1 1 1    9    3   48 o   40.958   9.5575   21.288   8.8092   20.975   10.911   21.876   14.929   40.203   11.347   40.990   13.610 -0.7872734 17.71923 
1 1 1    9    3   49 o   35.415   10.038   16.087   8.5214   15.799   10.545   16.629   14.467   35.232   11.424   36.809   13.328 -1.576668 17.55449 
1 1 1    9    3   50 o   57.963   8.1242   41.684   10.499   46.680   13.099   32.706   17.560   60.414   9.7926   47.629   14.654 12.78582 17.62518 
1 1 1    9    3   51 o   21.186   8.8804   1.9502   7.2601  -0.6804   8.7518   7.7553   13.001   21.191   9.3188   29.763   12.119 -8.572021 15.28784 
1 1 1    9    4    0 o  388.146   14.764  1733.96  131.133   0.0000   0.0000  1733.96  131.133  ?   ?   388.146   14.764 0.000000 14.76425 
1 1 1    9    4    1 o  413.048   10.905  1959.54  103.165  1935.04  145.976  1983.99  145.819  410.022   15.558  415.207   15.346 -5.184265 21.85329 
1 1 1    9    4    2 o  1045.19   24.131 12599.35  578.189 12221.23  817.552 12977.71  817.813  1025.40   34.830  1057.12   33.790 -31.72144 48.52713 
1 1 1    9    4    3 f  571.469   14.037  3750.87  183.888  3752.14  260.038  3749.59  260.075  570.641   19.909  570.446   19.918 0.1955566 28.16188 
1 1 1    9    4    4 o  526.019   13.128  3177.06  158.307  3278.73  223.958  3075.54  223.802  533.617   18.335  516.720   18.925 16.89716 26.35037 
1 1 1    9    4    5 o  490.030   12.443  2758.49  139.666  2831.05  197.315  2685.64  197.721  495.921   17.383  482.939   17.890 12.98190 24.94428 
1 1 1    9    4    6 o  1006.45   23.245 11675.52  536.316 10576.74  758.015 12776.92  758.917  954.059   34.716  1049.93   31.567 -95.87445 46.92163 
1 1 1    9    4    7 o  907.879   21.143  9493.35  440.043  9024.59  622.107  9962.74  622.522  882.281   30.805  927.548   29.313 -45.26721 42.52340 
1 1 1    9    4    8 f  651.507   15.701  4879.11  234.496  4967.81  331.700  4790.48  331.555  656.129   22.084  644.219   22.485 11.90948 31.51613 
1 1 1    9    4    9 o  213.939   7.6145  525.672   37.285  599.765   52.632  451.032   52.827  228.380   10.078  197.852   11.699 30.52716 15.44127 
1 1 1    9    4   10 o  1345.69   30.976 21038.49  955.595 21616.57  1350.59 20459.00  1352.24  1354.58   43.550  1316.69   44.865 37.89429 62.52538 
1 1 1    9    4   11 o  974.840   22.598 10975.26  505.023 10672.08  713.140 11280.28  715.285  956.893   32.557  984.211   31.744 -27.31793 45.47128 
1 1 1    9    4   12 f  564.243   13.867  3659.89  179.369  3663.08  252.843  3656.66  254.497  563.335   19.609  562.810   19.756 0.5242920 27.83511 
1 1 1    9    4   13 o  335.942   9.4463  1296.29   72.677  1322.87  102.124  1269.02  103.450  339.042   13.164  332.012   13.621 7.029907 18.94272 
1 1 1    9    4   14 o  178.739   9.7560  367.725   39.823  367.725   39.823   0.0000   0.0000  178.739   9.7560  ?   ?  0.000000 9.755966 
1 1 1    9    4   15 o  513.500   18.216  3036.90  214.096   0.0000   0.0000  3036.90  214.096  ?   ?   513.500   18.216 0.000000 18.21614 
1 1 1    9    4   16 o   71.704   9.0248   59.905   14.507   0.0000   0.0000   59.905   14.507  ?   ?    71.704   9.0248 0.000000 9.024765 
1 1 1    9    4   17 o  556.239   19.400  3560.74  247.002   0.0000   0.0000  3560.74  247.002  ?   ?   556.239   19.400 0.000000 19.40014 
1 1 1    9    4   18 o  887.561   29.325  9092.51  595.845   0.0000   0.0000  9092.51  595.845  ?   ?   887.561   29.325 0.000000 29.32463 
1 1 1    9    4   19 o  572.160   13.850  3757.30  181.661  3733.84  255.028  3781.47  258.828  569.666   19.557  573.274   19.724 -3.607910 27.77652 
1 1 1    9    4   20 o  646.943   15.454  4805.72  229.190  4920.06  322.075  4688.42  326.212  653.710   21.521  638.008   22.338 15.70154 31.01849 
1 1 1    9    4   21 o  806.373   18.706  7474.07  345.799  7275.97  486.728  7675.96  491.373  794.009   26.778  815.660   26.313 -21.65143 37.54273 
1 1 1    9    4   22 o  605.188   14.384  4205.90  199.556  3964.50  279.842  4455.67  284.648  586.598   20.843  622.043   19.987 -35.44501 28.87782 
1 1 1    9    4   23 o  245.223   7.6578  690.372   42.996  713.565   59.017  664.138   62.768  249.151   10.355  240.274   11.428 8.877197 15.42201 
1 1 1    9    4   24 o  180.163   6.7600  372.790   27.870  411.346   37.993  327.870   41.009  189.142   8.7862  168.671   10.660 20.47136 13.81437 
1 1 1    9    4   25 o  359.234   9.6788  1482.51   79.635  1559.74  110.460  1398.91  114.914  368.142   13.109  348.469   14.416 19.67386 19.48543 
1 1 1    9    4   26 o  354.423   9.5336  1443.60   77.390  1457.74  107.275  1428.26  111.753  355.735   13.177  352.020   13.875 3.715149 19.13551 
1 1 1    9    4   27 o  235.549   10.276  638.913   55.355  638.913   55.355   0.0000   0.0000  235.549   10.276  ?   ?  0.000000 10.27589 
1 1 1    9    4   28 o  742.636   24.922  6452.76  423.678  6452.76  423.678   0.0000   0.0000  742.636   24.922  ?   ?  0.000000 24.92160 
1 1 1    9    4   29 o  129.974   6.1466  194.340   18.262  200.807   24.721  186.571   27.096  131.939   8.2141  127.030   9.3704 4.908585 12.46095 
1 1 1    9    4   30 o  188.116   6.8146  406.980   29.339  424.382   40.077  386.884   43.068  191.850   9.1387  183.007   10.307 8.843124 13.77517 
1 1 1    9    4   31 o  398.775   10.323  1833.68   94.290  1737.16  131.187  1936.82  135.615  386.905   14.818  408.669   14.499 -21.76492 20.73116 
1 1 1    9    4   32 o   48.431   7.1940   27.549   7.7449   30.458   10.695   24.341   11.231   50.594   9.5715   45.035   10.979 5.558289 14.56547 
1 1 1    9    4   33 o  144.312   9.4337  241.145   31.038   0.0000   0.0000  241.145   31.038  ?   ?   144.312   9.4337 0.000000 9.433747 
1 1 1    9    4   35 o  169.389   6.6841  330.642   25.904  331.843   35.302  329.241   38.130  169.309   9.1291  168.493   9.9154 0.8160400 13.47798 
1 1 1    9    4   36 o  227.637   10.299  600.989   53.603  600.989   53.603   0.0000   0.0000  227.637   10.299  ?   ?  0.000000 10.29855 
1 1 1    9    4   37 o  186.023   6.8987  399.165   29.368  386.288   39.982  414.255   43.281  182.456   9.5925  188.856   10.033 -6.400085 13.88072 
1 1 1    9    4   38 o  279.125   12.238  910.742   78.116   0.0000   0.0000  910.742   78.116  ?   ?   279.125   12.238 0.000000 12.23766 
1 1 1    9    4   39 f  234.578   7.5626  636.386   40.615  605.384   55.344  672.571   59.791  227.799   10.627  240.027   10.895 -12.22763 15.21930 
1 1 1    9    4   40 o  207.725   7.2399  499.582   34.424  499.704   46.716  499.438   50.920  206.865   9.8796  206.442   10.797 0.4227142 14.63486 
1 1 1    9    4   42 o   30.233   11.051   8.9716   9.9770   8.9716   9.9770   0.0000   0.0000   30.233   11.051  ?   ?  0.000000 11.05060 
1 1 1    9    4   43 o  123.778   8.7965  180.987   24.798  180.987   24.798   0.0000   0.0000  123.778   8.7965  ?   ?  0.000000 8.796523 
1 1 1    9    4   44 o   98.022   6.6878  112.624   14.938  100.867   19.316  130.118   23.563   91.786   9.3086  104.030   10.003 -12.24437 13.66444 
1 1 1    9    4   45 o   61.846   7.5815   45.673   10.524   48.880   13.347   40.399   17.114   63.332   9.4842   55.929   13.502 7.403606 16.50037 
1 1 1    9    4   46 o   25.098   10.908  -0.4172   11.687   0.0000   0.0000  -0.4172   11.687  ?   ?    25.098   10.908 0.000000 10.90795 
1 1 1    9    4   47 o   43.463   13.613   24.783   15.077   0.0000   0.0000   24.783   15.077  ?   ?    43.463   13.613 0.000000 13.61303 
1 1 1    9    4   48 o   83.336   7.0321   83.106   13.309   86.623   17.008   77.551   21.375   84.015   8.9694   77.149   12.514 6.865585 15.39656 
1 1 1    9    4   49 o   39.319   9.7121   19.852   8.7020   18.862   10.716   21.767   14.910   38.012   11.398   40.532   13.604 -2.520733 17.74809 
1 1 1    9    4   50 o   27.671   9.6233   9.0468   7.4742   18.105   9.2127  -8.3966   12.784   37.124   10.408   22.195   10.333 14.92903 14.66613 
1 1 1    9    4   51 o   57.829   7.8921   41.526   10.190   42.965   12.953   39.191   16.504   57.435   10.212   52.424   13.614 5.011528 17.01820 
1 1 1    9    5    0 o  747.950   25.165  6471.77  430.875   0.0000   0.0000  6471.77  430.875  ?   ?   747.950   25.165 0.000000 25.16508 
1 1 1    9    5    1 o  669.635   22.785  5177.34  349.270   0.0000   0.0000  5177.34  349.270  ?   ?   669.635   22.785 0.000000 22.78540 
1 1 1    9    5    2 o  443.164   11.479  2255.95  116.518  2204.76  164.921  2306.96  164.642  437.605   16.469  447.693   16.068 -10.08798 23.00913 
1 1 1    9    5    3 o  380.659   10.313  1664.02   89.916  1688.59  127.082  1639.39  127.239  383.112   14.496  377.458   14.733 5.654205 20.66847 
1 1 1    9    5    4 o  535.868   13.317  3297.64  163.590  3255.13  231.303  3340.19  231.398  531.547   19.013  538.490   18.774 -6.942810 26.71942 
1 1 1    9    5    5 f  1159.89   26.687 15538.10  709.601 15318.31  1003.63 15757.80  1003.43  1146.50   38.239  1163.12   37.682 -16.62292 53.68582 
1 1 1    9    5    6 o  854.377   19.998  8403.68  391.686  8312.36  553.757  8495.12  554.099  847.337   28.549  856.699   28.252 -9.362366 40.16483 
1 1 1    9    5    7 f  1312.18   30.081 19940.68  904.851 19186.53  1279.19 20695.93  1280.12  1279.16   43.687  1329.67   42.049 -50.51038 60.63504 
1 1 1    9    5    8 o  272.815   8.5029  854.693   53.114  867.315   74.938  841.951   75.291  274.579   11.934  270.506   12.173 4.072388 17.04649 
1 1 1    9    5    9 o  846.693   19.858  8261.01  385.439  8098.76  545.109  8423.23  545.076  835.521   28.501  852.312   27.935 -16.79083 39.90831 
1 1 1    9    5   10 f  733.079   17.426  6187.14  292.845  6251.77  413.910  6122.35  414.381  734.890   24.604  727.150   24.895 7.739868 35.00159 
1 1 1    9    5   11 o  720.713   17.200  5980.78  284.178  6329.60  401.068  5629.10  402.713  739.568   23.686  696.946   25.247 42.62262 34.61905 
1 1 1    9    5   12 o  173.971   7.0346  347.739   27.998  320.266   38.937  377.151   40.287  166.711   10.238  181.003   9.7450 -14.29214 14.13408 
1 1 1    9    5   13 o  958.942   31.742 10701.38  696.837 10701.38  696.837   0.0000   0.0000  958.942   31.742  ?   ?  0.000000 31.74231 
1 1 1    9    5   14 o  1084.61   24.910 13587.71  619.357 12790.04  874.792 14389.45  877.018  1047.12   36.498  1111.78   34.452 -64.65808 50.19025 
1 1 1    9    5   15 o  774.951   25.981  6938.71  460.909   0.0000   0.0000  6938.71  460.909  ?   ?   774.951   25.981 0.000000 25.98103 
1 1 1    9    5   16 o  368.742   9.9693  1560.97   84.195  1523.19  118.031  1600.11  120.136  363.954   14.174  373.053   14.073 -9.099182 19.97346 
1 1 1    9    5   17 f  545.545   19.126  3424.65  238.822   0.0000   0.0000  3424.65  238.822  ?   ?   545.545   19.126 0.000000 19.12566 
1 1 1    9    5   18 o  336.457   13.448  1301.24  103.518   0.0000   0.0000  1301.24  103.518  ?   ?   336.457   13.448 0.000000 13.44808 
1 1 1    9    5   19 o  163.918   9.7569  309.273   36.498   0.0000   0.0000  309.273   36.498  ?   ?   163.918   9.7569 0.000000 9.756896 
1 1 1    9    5   20 o  556.366   13.570  3552.95  173.079  3600.54  242.617  3503.63  246.982  559.397   18.947  551.739   19.558 7.657837 27.23008 
1 1 1    9    5   21 o  318.741   8.9273  1166.19   65.167  1159.55   90.232  1173.42   94.218  317.618   12.416  319.480   12.891 -1.862640 17.89808 
1 1 1    9    5   22 o  1021.52   23.634 12023.50  553.453 12438.49  780.114 11602.97  785.313  1035.98   32.890  1000.06   34.305 35.91956 47.52456 
1 1 1    9    5   23 o  599.461   14.447  4128.48  198.540  4198.26  278.177  4056.03  283.454  603.521   20.134  593.074   20.881 10.44763 29.00707 
1 1 1    9    5   24 o  624.308   14.973  4480.95  214.288  4554.83  300.335  4404.35  305.838  628.204   20.884  617.572   21.636 10.63208 30.07072 
1 1 1    9    5   25 o  434.297   15.440  2173.47  153.481  2173.47  153.481   0.0000   0.0000  434.297   15.440  ?   ?  0.000000 15.44046 
1 1 1    9    5   26 o  121.387   6.1100  169.460   16.948  171.409   22.787  167.046   25.354  121.924   8.2003  120.254   9.2686 1.669975 12.37542 
1 1 1    9    5   27 o  285.908   8.3610  939.539   54.742  977.898   75.256  896.435   79.775  291.367   11.288  278.788   12.514 12.57977 16.85311 
1 1 1    9    5   28 o  175.302   9.0443  354.121   36.223  354.121   36.223   0.0000   0.0000  175.302   9.0443  ?   ?  0.000000 9.044271 
1 1 1    9    5   29 o  595.480   20.358  4134.50  277.497  4134.50  277.497   0.0000   0.0000  595.480   20.358  ?   ?  0.000000 20.35781 
1 1 1    9    5   30 o  291.749   11.657  983.149   77.808  983.149   77.808   0.0000   0.0000  291.749   11.657  ?   ?  0.000000 11.65710 
1 1 1    9    5   31 o  139.113   6.2406  222.709   19.851  223.839   26.813  221.338   29.532  139.237   8.4398  138.338   9.3673 0.8994598 12.60861 
1 1 1    9    5   32 o  159.215   6.4384  291.757   23.451  276.254   31.660  310.604   34.908  154.617   8.9706  163.927   9.3276 -9.309631 12.94130 
1 1 1    9    5   33 o  139.729   6.3615  224.876   20.324  236.812   27.604  210.747   30.033  143.139   8.4500  134.804   9.7850 8.334976 12.92859 
1 1 1    9    5   34 o  213.847   10.673  530.112   52.156   0.0000   0.0000  530.112   52.156  ?   ?   213.847   10.673 0.000000 10.67269 
1 1 1    9    5   35 o  339.444   13.655  1344.06  106.041   0.0000   0.0000  1344.06  106.041  ?   ?   339.444   13.655 0.000000 13.65509 
1 1 1    9    5   37 o  141.448   6.4637  230.830   20.904  239.794   28.253  219.989   31.072  143.817   8.6089  137.467   9.9269 6.350601 13.13989 
1 1 1    9    5   38 o   68.414   9.9577   55.388   15.159   0.0000   0.0000   55.388   15.159  ?   ?    68.414   9.9577 0.000000 9.957689 
1 1 1    9    5   39 o  171.098   6.7476  338.260   26.414  331.415   35.597  346.648   39.404  168.765   9.2362  172.387   10.014 -3.622665 13.62299 
1 1 1    9    5   40 o  130.383   6.3964  196.714   19.060  200.315   25.493  192.150   28.702  131.098   8.5289  128.031   9.8548 3.066986 13.03299 
1 1 1    9    5   41 o  194.906   7.1729  440.981   31.995  439.034   42.867  443.430   48.075  193.474   9.6959  193.885   10.860 -0.4116364 14.55818 
1 1 1    9    5   42 o   67.556   9.6275   54.662   14.489   54.662   14.489   0.0000   0.0000   67.556   9.6275  ?   ?  0.000000 9.627506 
1 1 1    9    5   43 o   34.861   11.106   14.368   9.9967   14.368   9.9967   0.0000   0.0000   34.861   11.106  ?   ?  0.000000 11.10622 
1 1 1    9    5   44 o   54.268   10.330   36.281   12.382   36.281   12.382   0.0000   0.0000   54.268   10.330  ?   ?  0.000000 10.32990 
1 1 1    9    5   45 o   28.912   9.3931   9.7796   7.1267   10.916   9.0719   7.9479   11.518   30.988   10.610   30.168   11.685 0.8197842 15.78269 
1 1 1    9    5   46 o   29.637   9.3240   10.568   7.0654   8.4218   9.1842   13.679   11.059   28.681   10.582   34.106   11.713 -5.424963 15.78549 
1 1 1    9    5   47 o   71.251   6.9000   60.610   11.130   46.067   14.400   82.185   17.539   60.285   10.817   81.689   9.5456 -21.40374 14.42669 
1 1 1    9    5   48 o   93.790   10.926  111.064   23.053   0.0000   0.0000  111.064   23.053  ?   ?    93.790   10.926 0.000000 10.92629 
1 1 1    9    5   49 o   41.111   12.839   22.626   13.422   0.0000   0.0000   22.626   13.422  ?   ?    41.111   12.839 0.000000 12.83911 
1 1 1    9    5   50 f   22.593   8.8678   4.3259   6.7051   11.047   8.5518  -6.3996   10.803   30.052   10.301   20.855   9.6358 9.197462 14.10506 
1 1 1    9    5   51 o   43.336   9.2262   24.233   8.8845   19.875   11.630   30.341   13.768   38.303   11.950   46.686   12.582 -8.383659 17.35222 
1 1 1    9    6    0 o  740.781   24.940  6351.44  422.925   0.0000   0.0000  6351.44  422.925  ?   ?   740.781   24.940 0.000000 24.93984 
1 1 1    9    6    1 o  384.544   14.646  1702.06  128.875   0.0000   0.0000  1702.06  128.875  ?   ?   384.544   14.646 0.000000 14.64593 
1 1 1    9    6    2 o  837.094   27.897  8116.01  534.587   0.0000   0.0000  8116.01  534.587  ?   ?   837.094   27.897 0.000000 27.89666 
1 1 1    9    6    3 o  264.877   8.2987  805.622   50.329  804.494   71.334  806.740   71.019  264.452   11.796  264.827   11.727 -0.3751526 16.63366 
1 1 1    9    6    4 o  325.813   9.3280  1218.98   69.600  1256.80   98.438  1181.17   98.420  330.554   13.016  320.401   13.429 10.15350 18.70186 
1 1 1    9    6    5 o  760.685   17.986  6657.32  313.648  6649.95  443.513  6664.69  443.619  758.409   25.546  759.256   25.524 -0.8468018 36.11166 
1 1 1    9    6    6 o  669.385   16.070  5151.69  246.604  5266.50  348.861  5037.02  348.640  675.432   22.562  660.430   23.063 15.00134 32.26392 
1 1 1    9    6    7 f  272.638   8.4938  853.597   53.022  848.770   74.917  858.441   75.053  271.608   12.062  273.158   12.015 -1.549927 17.02498 
1 1 1    9    6    8 o  483.832   12.311  2690.43  136.441  2503.65  192.555  2878.77  193.360  465.995   18.059  499.911   16.897 -33.91571 24.73112 
1 1 1    9    6    9 o  558.853   13.804  3589.78  176.853  3382.98  249.796  3797.63  250.421  541.299   20.166  573.773   19.065 -32.47327 27.75106 
1 1 1    9    6   10 o  346.788   9.7622  1381.55   77.532  1278.83  109.587  1484.50  109.706  333.189   14.381  359.147   13.348 -25.95731 19.62108 
1 1 1    9    6   11 o  478.985   12.222  2637.55  134.092  2614.04  189.359  2661.20  189.912  476.124   17.378  480.422   17.272 -4.298004 24.50117 
1 1 1    9    6   12 o  640.252   21.932  4737.80  321.436  4737.80  321.436   0.0000   0.0000  640.252   21.932  ?   ?  0.000000 21.93241 
1 1 1    9    6   13 o  896.233   20.895  9260.94  429.295  9163.35  605.894  9359.33  608.342  888.340   29.794  897.877   29.596 -9.536316 41.99520 
1 1 1    9    6   14 f  337.357   13.662  1309.45  105.442   0.0000   0.0000  1309.45  105.442  ?   ?   337.357   13.662 0.000000 13.66237 
1 1 1    9    6   15 o  429.140   11.189  2114.86  109.979  2137.97  154.305  2091.00  156.793  431.097   15.640  426.285   16.073 4.812469 22.42650 
1 1 1    9    6   16 o  164.979   6.8261  312.631   25.761  305.366   35.698  320.526   37.212  162.878   9.6032  166.874   9.7701 -3.995956 13.69951 
1 1 1    9    6   17 o  686.810   23.288  5433.98  366.126   0.0000   0.0000  5433.98  366.126  ?   ?   686.810   23.288 0.000000 23.28752 
1 1 1    9    6   18 o  986.849   32.448 11255.86  733.067   0.0000   0.0000 11255.86  733.067  ?   ?   986.849   32.448 0.000000 32.44776 
1 1 1    9    6   19 o  749.052   25.149  6467.52  431.230   0.0000   0.0000  6467.52  431.230  ?   ?   749.052   25.149 0.000000 25.14860 
1 1 1    9    6   20 o  438.208   16.130  2208.45  161.758   0.0000   0.0000  2208.45  161.758  ?   ?   438.208   16.130 0.000000 16.12972 
1 1 1    9    6   21 o  440.972   11.391  2232.86  115.054  2420.89  160.404  2033.60  165.121  458.862   15.270  420.333   17.172 38.52942 22.97943 
1 1 1    9    6   22 o  544.886   13.376  3409.12  167.086  3516.89  233.692  3296.41  238.988  552.687   18.470  534.921   19.522 17.76605 26.87467 
1 1 1    9    6   23 o  607.218   14.561  4236.67  202.693  4202.55  283.906  4272.14  289.477  603.691   20.544  608.633   20.778 -4.941772 29.21957 
1 1 1    9    6   24 o  602.413   14.503  4172.17  200.293  4204.44  280.380  4138.54  286.225  603.537   20.294  598.660   20.888 4.877014 29.12283 
1 1 1    9    6   25 o  117.205   6.1446  157.998   16.452  174.192   22.033  137.592   24.733  122.957   7.8579  109.007   10.009 13.95016 12.72526 
1 1 1    9    6   26 o  382.643   10.038  1683.32   87.978  1636.33  121.713  1734.73  127.315  376.703   14.119  387.843   14.344 -11.13922 20.12724 
1 1 1    9    6   27 o  562.117   13.642  3641.01  175.796  3603.88  245.683  3679.96  251.650  557.464   19.254  563.233   19.519 -5.769043 27.41722 
1 1 1    9    6   28 o  333.004   9.1337  1275.66   69.660  1237.75   95.987  1317.84  101.253  327.444   12.812  337.833   13.099 -10.38950 18.32280 
1 1 1    9    6   29 o   28.576   7.6311   9.7075   5.0933   9.9500   6.5941   9.3488   8.0192   29.389   8.9685   29.560   9.9772 -0.1711483 13.41566 
1 1 1    9    6   30 o  183.263   9.1867  387.430   38.472  387.430   38.472   0.0000   0.0000  183.263   9.1867  ?   ?  0.000000 9.186688 
1 1 1    9    6   31 o  209.714   9.7310  507.700   46.655  507.700   46.655   0.0000   0.0000  209.714   9.7310  ?   ?  0.000000 9.731005 
1 1 1    9    6   32 o  253.227   7.7754  738.450   45.083  698.961   61.517  784.268   66.262  245.790   10.945  260.345   11.128 -14.55499 15.60870 
1 1 1    9    6   33 o  207.622   7.2078  496.519   34.254  533.283   46.493  452.867   50.661  214.808   9.4646  197.573   11.232 17.23470 14.68764 
1 1 1    9    6   34 o  134.098   6.2692  207.210   19.219  202.996   25.727  212.531   28.910  132.427   8.5198  135.378   9.3732 -2.950562 12.66665 
1 1 1    9    6   35 o  341.494   13.094  1358.75  102.318  1358.75  102.318   0.0000   0.0000  341.494   13.094  ?   ?  0.000000 13.09408 
1 1 1    9    6   36 f  328.735   13.485  1262.53  101.409   0.0000   0.0000  1262.53  101.409  ?   ?   328.735   13.485 0.000000 13.48513 
1 1 1    9    6   37 o  237.861   11.370  659.154   61.820   0.0000   0.0000  659.154   61.820  ?   ?   237.861   11.370 0.000000 11.37009 
1 1 1    9    6   38 o   58.214   6.7241   39.573   8.8088   50.735   11.935   26.215   13.056   65.782   8.0838   46.545   12.119 19.23723 14.56760 
1 1 1    9    6   39 o  179.824   6.8741  373.795   28.285  376.794   38.067  370.098   42.265  179.931   9.2598  177.969   10.405 1.962952 13.92857 
1 1 1    9    6   40 o  145.468   6.5529  244.937   21.796  233.341   28.731  260.659   33.454  141.389   8.9094  149.180   9.8372 -7.790833 13.27207 
1 1 1    9    6   41 o  120.097   6.5366  167.433   17.929  173.938   23.680  158.696   27.444  121.883   8.5288  115.778   10.452 6.104797 13.49052 
1 1 1    9    6   42 o  120.138   6.5113  167.958   17.866  161.618   23.523  176.602   27.465  117.107   8.8270  122.021   9.9035 -4.914459 13.26632 
1 1 1    9    6   43 o   61.410   7.1898   44.586   9.9303   42.524   12.980   47.497   15.420   59.161   9.9215   62.151   11.237 -2.989956 14.98988 
1 1 1    9    6   44 o   83.112   6.6338   81.156   12.534   76.500   16.371   87.753   19.486   79.822   9.1093   85.093   10.192 -5.271713 13.66943 
1 1 1    9    6   45 o   31.151   10.621   11.109   9.0902   11.109   9.0902   0.0000   0.0000   31.151   10.621  ?   ?  0.000000 10.62149 
1 1 1    9    6   46 o   45.400   10.570   26.126   10.795   26.126   10.795   0.0000   0.0000   45.400   10.570  ?   ?  0.000000 10.57015 
1 1 1    9    6   47 o   70.663   6.9408   59.681   11.099   51.704   14.286   71.825   17.626   64.328   10.013   75.769   10.424 -11.44141 14.45400 
1 1 1    9    6   48 o   34.833   9.3325   15.360   7.6022   22.276   9.7247   4.4910   12.191   41.652   10.254   27.933   11.592 13.71952 15.47650 
1 1 1    9    6   49 o   57.466   12.675   44.567   16.248   0.0000   0.0000   44.567   16.248  ?   ?    57.466   12.675 0.000000 12.67464 
1 1 1    9    6   51 o   14.721   6.8289  -4.1697   5.5065  -7.0311   6.9884   0.5161   8.9430   15.668   7.4027   22.112   9.5763 -6.443609 12.10398 
1 1 1    9    7    0 o   61.602   9.1296   44.494   12.503   0.0000   0.0000   44.494   12.503  ?   ?    61.602   9.1296 0.000000 9.129569 
1 1 1    9    7    1 o  493.319   17.608  2805.26  198.806   0.0000   0.0000  2805.26  198.806  ?   ?   493.319   17.608 0.000000 17.60758 
1 1 1    9    7    2 o  322.769   13.060  1198.79   96.433   0.0000   0.0000  1198.79   96.433  ?   ?   322.769   13.060 0.000000 13.05974 
1 1 1    9    7    3 o  594.217   20.553  4073.99  279.549   0.0000   0.0000  4073.99  279.549  ?   ?   594.217   20.553 0.000000 20.55269 
1 1 1    9    7    4 o  160.801   6.8750  297.096   25.285  277.035   35.906  316.829   35.611  155.032   10.159  165.898   9.4021 -10.86552 13.84209 
1 1 1    9    7    5 o  379.464   10.286  1653.93   89.399  1677.52  126.513  1630.39  126.346  381.776   14.482  376.346   14.673 5.429535 20.61557 
1 1 1    9    7    6 o  1169.44   26.940 15825.78  722.220 15962.02  1021.36 15689.53  1021.39  1168.30   38.186  1158.07   38.527 10.23071 54.24492 
1 1 1    9    7    7 o  384.486   10.430  1698.27   91.843  1654.85  129.990  1741.55  129.780  379.079   14.988  388.945   14.581 -9.866699 20.91038 
1 1 1    9    7    8 o  213.417   7.6146  523.180   37.195  527.103   52.579  519.250   52.624  213.992   10.752  212.380   10.844 1.611877 15.27144 
1 1 1    9    7    9 o  247.396   8.1195  703.005   45.987  733.869   64.778  671.647   65.295  252.541   11.217  241.522   11.829 11.01976 16.30182 
1 1 1    9    7   10 o  396.788   10.676  1809.19   97.021  1744.09  136.884  1874.92  137.535  389.045   15.378  403.459   14.896 -14.41418 21.40971 
1 1 1    9    7   11 o  809.774   27.195  7609.58  504.116  7609.58  504.116   0.0000   0.0000  809.774   27.195  ?   ?  0.000000 27.19467 
1 1 1    9    7   12 o  162.142   6.9610  302.107   25.814  274.043   36.234  331.032   36.785  154.163   10.312  169.567   9.5011 -15.40436 14.02170 
1 1 1    9    7   13 o  478.571   12.200  2631.86  133.731  2670.06  188.276  2592.97  189.985  481.451   17.086  474.382   17.500 7.068176 24.45750 
1 1 1    9    7   14 o  179.506   10.303  370.970   42.220   0.0000   0.0000  370.970   42.220  ?   ?   179.506   10.303 0.000000 10.30322 
1 1 1    9    7   15 o  424.515   15.637  2072.91  151.919  2072.91  151.919   0.0000   0.0000  424.515   15.637  ?   ?  0.000000 15.63737 
1 1 1    9    7   16 o   67.716   6.2992   53.030   9.6664   46.646   13.191   60.435   14.207   63.083   9.4085   72.059   8.7812 -8.976685 12.86973 
1 1 1    9    7   17 f  508.579   12.766  2969.99  148.715  3100.19  208.765  2835.85  211.900  519.210   17.565  496.448   18.652 22.76227 25.62086 
1 1 1    9    7   18 o  384.247   10.194  1694.77   89.713  1541.36  125.251  1856.39  128.560  366.115   14.955  401.922   13.974 -35.80688 20.46761 
1 1 1    9    7   19 o  108.756   6.1825  136.050   15.351   95.286   20.719  185.656   22.856   90.576   10.153  126.994   7.8897 -36.41855 12.85801 
1 1 1    9    7   20 o  430.924   15.978  2135.78  157.566   0.0000   0.0000  2135.78  157.566  ?   ?   430.924   15.978 0.000000 15.97773 
1 1 1    9    7   21 o  466.085   16.940  2499.68  180.696   0.0000   0.0000  2499.68  180.696  ?   ?   466.085   16.940 0.000000 16.93974 
1 1 1    9    7   22 o  498.579   17.843  2862.38  203.616   0.0000   0.0000  2862.38  203.616  ?   ?   498.579   17.843 0.000000 17.84348 
1 1 1    9    7   23 o  119.304   6.1341  163.654   16.720  165.969   22.272  160.663   25.311  120.007   8.1438  117.951   9.4393 2.055534 12.46682 
1 1 1    9    7   24 o  382.290   10.137  1678.99   88.762  1711.52  122.731  1643.32  128.526  385.592   13.907  377.705   14.873 7.887329 20.36190 
1 1 1    9    7   25 o  338.144   9.3466  1313.87   72.383  1374.32   99.660  1246.39  105.302  345.494   12.604  328.823   14.001 16.67139 18.83887 
1 1 1    9    7   26 o  535.104   13.091  3295.99  160.589  3266.42  223.944  3327.29  230.410  531.289   18.415  536.122   18.776 -4.832947 26.29928 
1 1 1    9    7   27 o  151.809   6.4314  264.961   22.332  274.196   29.925  253.354   33.548  154.266   8.4945  148.121   9.9375 6.145065 13.07326 
1 1 1    9    7   28 o  291.181   8.3880  975.104   55.933  928.282   76.518  1028.83   81.966  283.630   11.794  298.586   11.999 -14.95688 16.82488 
1 1 1    9    7   29 o  147.442   6.3883  250.074   21.541  258.508   28.795  239.355   32.462  149.718   8.4237  143.872   9.9027 5.845444 13.00083 
1 1 1    9    7   30 o   67.242   6.0725   52.339   9.2599   49.233   12.081   56.763   14.417   64.907   8.3098   69.625   9.2622 -4.717911 12.44347 
1 1 1    9    7   31 o  200.888   9.5376  465.919   43.798  465.919   43.798   0.0000   0.0000  200.888   9.5376  ?   ?  0.000000 9.537580 
1 1 1    9    7   32 o  131.035   8.3259  198.471   24.881  198.471   24.881   0.0000   0.0000  131.035   8.3259  ?   ?  0.000000 8.325860 
1 1 1    9    7   33 o  676.358   23.337  5459.10  361.298  5459.10  361.298   0.0000   0.0000  676.358   23.337  ?   ?  0.000000 23.33676 
1 1 1    9    7   34 o  223.214   10.087  576.996   51.481  576.996   51.481   0.0000   0.0000  223.214   10.087  ?   ?  0.000000 10.08673 
1 1 1    9    7   35 o  333.022   9.2289  1281.88   70.389  1240.55   96.751  1328.35  102.595  326.286   12.961  337.513   13.286 -11.22745 18.56036 
1 1 1    9    7   36 o   89.329   9.4676   93.284   19.093   0.0000   0.0000   93.284   19.093  ?   ?    89.329   9.4676 0.000000 9.467554 
1 1 1    9    7   37 o  212.170   10.951  524.344   53.085   0.0000   0.0000  524.344   53.085  ?   ?   212.170   10.951 0.000000 10.95118 
1 1 1    9    7   38 o  238.731   11.545  665.851   62.994   0.0000   0.0000  665.851   62.994  ?   ?   238.731   11.545 0.000000 11.54469 
1 1 1    9    7   39 f  109.172   6.4841  137.980   16.155  145.318   20.894  127.070   25.474  111.721   8.2154  103.809   10.865 7.912262 13.62154 
1 1 1    9    7   40 o   63.720   7.2888   47.605   10.456   46.297   13.783   49.379   16.048   62.224   10.001   63.960   11.361 -1.736275 15.13562 
1 1 1    9    7   41 o  130.789   8.7989  200.613   26.228  200.613   26.228   0.0000   0.0000  130.789   8.7989  ?   ?  0.000000 8.798933 
1 1 1    9    7   42 o   45.861   8.2728   25.317   8.3776   27.209   10.861   22.537   13.164   47.098   10.343   42.858   12.579 4.239933 16.28485 
1 1 1    9    7   43 o  108.716   8.5880  139.968   21.230  139.968   21.230   0.0000   0.0000  108.716   8.5880  ?   ?  0.000000 8.587990 
1 1 1    9    7   44 o   31.971   9.2388   12.449   7.1508   25.318   9.2013  -7.1750   11.363   45.416   9.1542   21.808   10.006 23.60875 13.56137 
1 1 1    9    7   45 o   82.333   6.7987   80.096   12.718   87.205   16.288   68.993   20.355   85.262   8.4443   73.833   12.470 11.42877 15.05989 
1 1 1    9    7   46 o   22.619   9.2776   2.6436   7.6876   2.6436   7.6876   0.0000   0.0000   22.619   9.2776  ?   ?  0.000000 9.277603 
1 1 1    9    7   47 o   63.211   9.4291   49.562   13.246   49.562   13.246   0.0000   0.0000   63.211   9.4291  ?   ?  0.000000 9.429146 
1 1 1    9    7   48 o   78.173   6.8287   73.111   12.115   66.032   15.448   84.421   19.526   72.885   9.4689   81.718   10.678 -8.832092 14.27178 
1 1 1    9    7   49 o   39.297   8.9949   19.692   7.9277   25.852   10.020   9.3822   12.962   44.693   10.027   31.118   12.294 13.57553 15.86479 
1 1 1    9    7   50 o   48.942   8.2583   30.048   8.9362   24.726   11.478   38.237   14.238   42.784   11.470   53.074   11.987 -10.28995 16.59015 
1 1 1    9    8    0 o  757.038   17.866  6602.33  310.055  6762.04  439.116  6443.53  437.856  763.867   25.110  745.460   25.660 18.40698 35.90213 
1 1 1    9    8    1 o  294.438   12.317  997.753   82.957   0.0000   0.0000  997.753   82.957  ?   ?   294.438   12.317 0.000000 12.31739 
1 1 1    9    8    2 o  458.114   16.611  2418.69  174.160   0.0000   0.0000  2418.69  174.160  ?   ?   458.114   16.611 0.000000 16.61099 
1 1 1    9    8    3 f  586.143   20.310  3966.48  272.490   0.0000   0.0000  3966.48  272.490  ?   ?   586.143   20.310 0.000000 20.30969 
1 1 1    9    8    4 o  582.920   14.253  3906.27  190.464  3687.74  269.554  4124.18  269.162  565.061   20.845  597.849   19.666 -32.78821 28.65744 
1 1 1    9    8    5 o  467.622   11.955  2513.33  128.054  2540.29  181.384  2486.54  180.809  469.490   16.880  464.471   17.010 5.019073 23.96404 
1 1 1    9    8    6 o  397.970   10.640  1819.76   96.982  1673.55  137.270  1965.46  137.038  381.079   15.747  413.193   14.490 -32.11386 21.39911 
1 1 1    9    8    7 o  937.734   21.837 10152.43  469.438 10323.05  663.963  9981.89  663.808  941.752   30.796  925.799   31.322 15.95203 43.92572 
1 1 1    9    8    8 o  360.761   10.010  1495.28   82.707  1381.75  117.060  1608.43  116.870  346.298   14.779  373.807   13.661 -27.50867 20.12611 
1 1 1    9    8    9 o  470.228   12.065  2542.07  129.949  2456.23  183.763  2627.94  183.788  461.465   17.402  477.442   16.818 -15.97681 24.20080 
1 1 1    9    8   10 o  810.949   27.216  7633.33  505.249  7633.33  505.249   0.0000   0.0000  810.949   27.216  ?   ?  0.000000 27.21627 
1 1 1    9    8   11 o  705.021   16.854  5721.42  272.390  5659.34  384.866  5783.73  385.572  699.264   24.044  706.978   23.824 -7.713928 33.84874 
1 1 1    9    8   12 o  385.401   10.477  1706.28   92.482  1637.83  130.531  1775.26  131.050  377.132   15.129  392.723   14.582 -15.59076 21.01199 
1 1 1    9    8   13 o  346.212   13.865  1379.11  109.818   0.0000   0.0000  1379.11  109.818  ?   ?   346.212   13.865 0.000000 13.86475 
1 1 1    9    8   14 o  578.334   14.133  3841.16  187.378  3661.75  264.028  4023.22  265.968  563.706   20.465  591.028   19.657 -27.32190 28.37685 
1 1 1    9    8   15 o  567.705   13.903  3700.02  180.936  3521.40  254.637  3882.17  257.145  552.991   20.120  580.762   19.341 -27.77094 27.90890 
1 1 1    9    8   16 o  166.124   6.9552  316.993   26.429  313.476   36.416  320.906   38.417  165.035   9.6677  166.957   10.084 -1.921371 13.96985 
1 1 1    9    8   17 o  1181.27   27.091 16076.87  733.634 16177.10  1035.46 15975.84  1039.58  1181.32   38.286  1173.80   38.686 7.517090 54.42849 
1 1 1    9    8   18 o  376.570   10.211  1627.82   88.068  1668.53  122.777  1584.66  126.397  381.002   14.081  371.227   14.883 9.774414 20.48832 
1 1 1    9    8   19 o   71.900   6.2176   59.715   10.148   56.363   13.547   64.001   15.317   69.565   8.6832   74.131   9.2114 -4.566231 12.65895 
1 1 1    9    8   20 o  331.565   9.2984  1262.02   70.607  1282.06   97.768  1240.16  102.077  333.967   12.794  328.395   13.589 5.572083 18.66356 
1 1 1    9    8   21 o  579.251   20.187  3865.55  267.658   0.0000   0.0000  3865.55  267.658  ?   ?   579.251   20.187 0.000000 20.18731 
1 1 1    9    8   22 o  494.758   17.784  2819.31  201.378   0.0000   0.0000  2819.31  201.378  ?   ?   494.758   17.784 0.000000 17.78390 
1 1 1    9    8   23 o  266.648   11.928  818.158   72.729   0.0000   0.0000  818.158   72.729  ?   ?   266.648   11.928 0.000000 11.92809 
1 1 1    9    8   24 o  661.397   15.675  5035.06  237.672  4914.81  332.703  5160.39  339.642  651.693   22.303  667.819   22.216 -16.12579 31.47957 
1 1 1    9    8   25 o  399.536   10.475  1835.30   95.856  1857.41  132.448  1810.98  138.904  401.393   14.417  396.190   15.322 5.202881 21.03891 
1 1 1    9    8   26 o  516.456   12.820  3070.69  151.783  3142.01  211.240  2994.57  218.237  521.094   17.709  508.414   18.757 12.67999 25.79576 
1 1 1    9    8   27 o  312.419   8.7977  1122.46   62.947  1095.93   86.091  1152.94   92.269  308.233   12.208  316.069   12.761 -7.836670 17.65970 
1 1 1    9    8   28 o  509.258   12.776  2992.96  149.031  3132.86  207.431  2843.70  214.259  519.519   17.442  494.379   18.940 25.14078 25.74767 
1 1 1    9    8   29 o  295.357   8.6214  1004.05   58.312  1056.75   79.686  943.301   85.559  302.533   11.511  285.496   13.108 17.03720 17.44445 
1 1 1    9    8   30 o  467.411   11.765  2523.17  125.959  2465.60  174.843  2585.29  181.615  460.334   16.595  471.286   16.837 -10.95270 23.64094 
1 1 1    9    8   31 o  344.887   9.3977  1371.38   74.233  1323.61  101.934  1425.31  108.318  337.870   13.186  350.531   13.505 -12.66107 18.87441 
1 1 1    9    8   32 o  440.069   11.145  2239.62  112.346  2080.36  155.553  2413.28  162.433  422.087   16.106  454.906   15.599 -32.81979 22.42138 
1 1 1    9    8   33 o  316.781   12.364  1165.30   89.615  1165.30   89.615   0.0000   0.0000  316.781   12.364  ?   ?  0.000000 12.36392 
1 1 1    9    8   34 o  230.567   10.256  615.929   54.071  615.929   54.071   0.0000   0.0000  230.567   10.256  ?   ?  0.000000 10.25557 
1 1 1    9    8   35 o  183.511   10.500  391.144   43.988   0.0000   0.0000  391.144   43.988  ?   ?   183.511   10.500 0.000000 10.49994 
1 1 1    9    8   36 f  207.279   7.1696  495.653   34.017  453.531   45.585  548.586   51.101  197.634   10.095  217.357   10.285 -19.72285 14.41109 
1 1 1    9    8   37 o   8.2648   4.0939  -6.8410   2.9063  -6.8410   2.9063   0.0000   0.0000   8.2648   4.0939  ?   ?  0.000000 4.093912 
1 1 1    9    8   38 o   61.845   6.7308   44.615   9.3889   39.607   12.215   51.844   14.677   57.694   9.5710   66.104   9.9969 -8.410305 13.83992 
1 1 1    9    8   39 f   57.224   12.812   39.979   16.388   0.0000   0.0000   39.979   16.388  ?   ?    57.224   12.812 0.000000 12.81201 
1 1 1    9    8   40 o  230.232   11.703  625.913   61.564   0.0000   0.0000  625.913   61.564  ?   ?   230.232   11.703 0.000000 11.70278 
1 1 1    9    8   41 o   51.401   8.0679   31.493   9.1939   40.048   11.551   16.703   15.187   57.868   8.9998   39.117   13.710 18.75135 16.39981 
1 1 1    9    8   42 o   75.874   6.6795   67.412   11.500   60.102   14.775   78.645   18.316   70.889   9.3168   80.978   10.084 -10.08903 13.72944 
1 1 1    9    8   43 o   79.822   6.7840   74.837   12.296   77.452   15.989   71.052   19.237   80.569   8.7998   76.146   11.368 4.422981 14.37600 
1 1 1    9    8   44 o   43.344   8.3432   22.907   7.9892   24.168   10.178   20.882   12.895   44.039   10.271   40.956   12.550 3.082794 16.21706 
1 1 1    9    8   45 o   18.279   7.9040  -0.4169   6.0730 -11.6397   7.6227   19.084   10.048   15.075   7.2835   38.937   10.853 -23.86108 13.07026 
1 1 1    9    8   46 o   71.088   11.735   64.283   18.457   0.0000   0.0000   64.283   18.457  ?   ?    71.088   11.735 0.000000 11.73497 
1 1 1    9    8   47 o   68.603   7.0919   56.450   10.993   56.162   13.744   56.960   18.314   67.484   9.1171   66.007   12.562 1.476753 15.52169 
1 1 1    9    8   48 o   87.214   8.9250   93.586   17.593   93.586   17.593   0.0000   0.0000   87.214   8.9250  ?   ?  0.000000 8.924984 
1 1 1    9    8   49 o   56.867   10.259   41.677   12.882   41.677   12.882   0.0000   0.0000   56.867   10.259  ?   ?  0.000000 10.25856 
1 1 1    9    8   50 o   25.238   9.7179   6.1816   7.9328   6.1816   7.9328   0.0000   0.0000   25.238   9.7179  ?   ?  0.000000 9.717919 
1 1 1    9    9    0 f  649.786   15.591  4859.27  232.237  4994.00  329.182  4725.77  327.688  657.089   21.884  639.040   22.403 18.04895 31.31748 
1 1 1    9    9    1 o  499.639   12.556  2870.60  143.706  2838.18  203.827  2902.65  202.640  495.978   17.956  501.641   17.649 -5.663452 25.17741 
1 1 1    9    9    2 o  319.504   12.931  1175.14   94.516   0.0000   0.0000  1175.14   94.516  ?   ?   319.504   12.931 0.000000 12.93093 
1 1 1    9    9    3 o  173.206   9.8079  345.490   38.784   0.0000   0.0000  345.490   38.784  ?   ?   173.206   9.8079 0.000000 9.807886 
1 1 1    9    9    4 o  642.002   21.975  4765.66  322.940   0.0000   0.0000  4765.66  322.940  ?   ?   642.002   21.975 0.000000 21.97492 
1 1 1    9    9    5 o  248.037   8.0279  706.636   45.587  676.460   64.670  736.442   64.272  242.394   11.672  252.986   11.109 -10.59270 16.11398 
1 1 1    9    9    6 o  349.466   9.7400  1403.04   77.954  1420.53  110.527  1385.73  109.963  351.243   13.753  346.896   13.856 4.346832 19.52242 
1 1 1    9    9    7 o  922.989   21.520  9838.26  455.353  9647.71  644.206 10028.53  643.726  909.894   30.929  928.003   30.299 -18.10870 43.29739 
1 1 1    9    9    8 o  867.098   20.311  8675.55  403.740  8515.78  571.184  8835.09  570.766  855.593   29.164  871.748   28.599 -16.15497 40.84672 
1 1 1    9    9    9 o  570.567   20.004  3759.52  261.252  3759.52  261.252   0.0000   0.0000  570.567   20.004  ?   ?  0.000000 20.00445 
1 1 1    9    9   10 o  407.052   10.861  1903.91  101.261  1844.48  143.158  1963.43  143.251  400.108   15.638  412.890   15.160 -12.78201 21.78005 
1 1 1    9    9   11 o  535.412   13.337  3293.81  163.701  3247.26  231.306  3340.52  231.712  530.612   19.047  538.227   18.808 -7.615662 26.76797 
1 1 1    9    9   12 o  1062.31   35.085 13139.12  853.258   0.0000   0.0000 13139.12  853.258  ?   ?   1062.31   35.085 0.000000 35.08533 
1 1 1    9    9   13 o  687.324   16.473  5429.92  259.561  5418.82  366.641  5441.08  367.509  685.271   23.373  686.677   23.380 -1.405884 33.05964 
1 1 1    9    9   14 o  763.688   18.005  6703.85  315.220  6409.94  444.819  7000.34  446.765  745.163   26.080  778.974   25.051 -33.81073 36.16209 
1 1 1    9    9   15 o  356.681   9.8685  1460.44   80.615  1389.16  113.010  1534.29  115.029  347.573   14.213  365.341   13.759 -17.76874 19.78191 
1 1 1    9    9   16 o  925.617   21.468  9852.70  455.526  9732.06  642.796  9974.42  645.635  917.888   30.591  929.315   30.346 -11.42773 43.08949 
1 1 1    9    9   17 o  760.963   17.932  6652.62  312.826  6571.00  440.538  6735.64  444.291  754.974   25.490  764.401   25.389 -9.427124 35.97737 
1 1 1    9    9   18 o  106.257   6.3555  129.917   15.410  105.160   20.935  159.200   22.768   95.256   9.7230  117.513   8.5092 -22.25711 12.92069 
1 1 1    9    9   19 o  272.033   8.4179  849.526   52.433  885.470   72.194  809.402   76.276  277.563   11.370  265.267   12.579 12.29630 16.95613 
1 1 1    9    9   20 o  266.236   8.2123  813.727   50.062  790.027   68.725  840.521   73.072  262.130   11.464  270.368   11.818 -8.237488 16.46513 
1 1 1    9    9   21 o  765.103   17.990  6732.21  315.541  6729.84  443.305  6734.65  449.240  763.300   25.369  763.496   25.704 -0.1953125 36.11483 
1 1 1    9    9   22 o  653.144   15.718  4904.39  235.342  5080.56  329.731  4721.45  336.007  663.526   21.706  639.362   22.962 24.16339 31.59771 
1 1 1    9    9   23 o  501.381   18.026  2899.02  206.847   0.0000   0.0000  2899.02  206.847  ?   ?   501.381   18.026 0.000000 18.02561 
1 1 1    9    9   24 o  289.281   12.512  963.817   82.776   0.0000   0.0000  963.817   82.776  ?   ?   289.281   12.512 0.000000 12.51166 
1 1 1    9    9   25 o  330.221   13.488  1257.35  101.888   0.0000   0.0000  1257.35  101.888  ?   ?   330.221   13.488 0.000000 13.48753 
1 1 1    9    9   26 o  355.796   9.6347  1455.96   78.513  1448.11  107.707  1464.86  114.689  354.293   13.285  356.199   14.073 -1.905609 19.35277 
1 1 1    9    9   27 o  256.042   10.712  755.715   62.737  755.715   62.737   0.0000   0.0000  256.042   10.712  ?   ?  0.000000 10.71213 
1 1 1    9    9   28 o  256.890   7.9601  759.083   46.821  783.669   63.415  729.619   69.421  260.666   10.635  251.270   12.087 9.395645 16.09953 
1 1 1    9    9   29 o  339.853   9.4243  1330.35   73.353  1373.77  100.506  1280.87  107.302  344.669   12.742  332.461   14.111 12.20865 19.01261 
1 1 1    9    9   30 o   57.867   6.1507   38.889   8.0344   41.023   10.569   35.969   12.366   59.196   7.9926   55.006   10.181 4.189919 12.94383 
1 1 1    9    9   31 o  122.959   6.1282  174.125   17.220  158.023   22.643  196.208   26.517  116.851   8.5113  130.214   8.9374 -13.36370 12.34178 
1 1 1    9    9   32 o  172.345   8.9998  343.309   35.434  343.309   35.434   0.0000   0.0000  172.345   8.9998  ?   ?  0.000000 8.999805 
1 1 1    9    9   33 o  256.505   7.9629  758.649   46.767  754.770   63.278  763.319   69.425  255.204   10.841  256.378   11.844 -1.173752 16.05649 
1 1 1    9    9   34 o   99.394   8.0765  114.617   18.244  114.617   18.244   0.0000   0.0000   99.394   8.0765  ?   ?  0.000000 8.076485 
1 1 1    9    9   35 o  291.826   11.755  990.465   78.480  990.465   78.480   0.0000   0.0000  291.826   11.755  ?   ?  0.000000 11.75507 
1 1 1    9    9   36 o  123.161   8.3062  175.927   23.315  175.927   23.315   0.0000   0.0000  123.161   8.3062  ?   ?  0.000000 8.306246 
1 1 1    9    9   37 o  167.805   6.6511  324.994   25.535  284.469   33.632  380.147   39.235  156.421   9.4228  180.884   9.4951 -24.46300 13.37706 
1 1 1    9    9   38 o  148.528   6.5382  254.876   22.208  230.010   28.833  291.143   34.820  140.576   8.9941  158.051   9.6564 -17.47452 13.19619 
1 1 1    9    9   39 o  156.331   10.673  286.853   38.020   0.0000   0.0000  286.853   38.020  ?   ?   156.331   10.673 0.000000 10.67281 
1 1 1    9    9   40 o  123.544   10.537  180.345   29.557   0.0000   0.0000  180.345   29.557  ?   ?   123.544   10.537 0.000000 10.53662 
1 1 1    9    9   41 o  123.741   10.532  182.024   29.593   0.0000   0.0000  182.024   29.593  ?   ?   123.741   10.532 0.000000 10.53225 
1 1 1    9    9   42 o   37.720   12.664   16.438   12.921   0.0000   0.0000   16.438   12.921  ?   ?    37.720   12.664 0.000000 12.66438 
1 1 1    9    9   43 o   47.345   9.9516   27.627   10.458   27.627   10.458   0.0000   0.0000   47.345   9.9516  ?   ?  0.000000 9.951557 
1 1 1    9    9   44 o   79.060   6.7527   73.701   12.122   70.654   15.569   78.391   19.315   76.560   9.0452   79.890   10.825 -3.329933 14.10641 
1 1 1    9    9   45 o   59.297   7.6243   42.250   10.125   59.336   12.776   13.399   16.601   70.238   8.0814   36.550   14.062 33.68774 16.21889 
1 1 1    9    9   46 o   45.468   8.5122   25.537   8.5466   22.911   10.604   30.406   14.438   42.281   10.878   48.039   12.857 -5.757896 16.84137 
1 1 1    9    9   47 o  104.035   6.6898  128.650   15.870  124.039   20.088  136.308   25.887  100.869   8.7745  104.038   11.021 -3.169228 14.08769 
1 1 1    9    9   48 o   44.110   8.4440   24.292   8.2277   13.011   10.435   42.827   13.376   32.794   11.373   57.855   10.471 -25.06057 15.45879 
1 1 1    9    9   49 o   15.359   7.0453  -3.4782   5.6293   2.7604   7.1307 -13.7973   9.1708   21.758   8.9310   16.301   7.9029 5.456388 11.92556 
1 1 1    9    9   50 o   41.646   11.039   23.248   10.708   23.248   10.708   0.0000   0.0000   41.646   11.039  ?   ?  0.000000 11.03889 
1 1 1    9   10    0 o  550.759   13.585  3487.42  171.525  3310.98  243.608  3660.89  241.550  535.363   19.884  563.220   18.734 -27.85651 27.31912 
1 1 1    9   10    1 o  206.689   7.3862  490.736   34.941  449.099   49.961  530.598   48.885  197.431   11.083  214.747   9.9571 -17.31609 14.89911 
1 1 1    9   10    2 o  781.881   18.438  7047.23  330.492  6889.10  468.049  7204.46  466.725  770.282   26.546  787.986   25.872 -17.70374 37.06801 
1 1 1    9   10    3 o  372.504   14.279  1598.26  121.705   0.0000   0.0000  1598.26  121.705  ?   ?   372.504   14.279 0.000000 14.27856 
1 1 1    9   10    4 o  267.939   11.720  826.352   71.815   0.0000   0.0000  826.352   71.815  ?   ?   267.939   11.720 0.000000 11.72003 
1 1 1    9   10    5 o  528.637   18.638  3225.66  225.517   0.0000   0.0000  3225.66  225.517  ?   ?   528.637   18.638 0.000000 18.63815 
1 1 1    9   10    6 o  751.833   17.802  6512.81  306.832  6420.56  434.267  6604.77  433.586  744.044   25.498  754.792   25.093 -10.74854 35.77421 
1 1 1    9   10    7 o  571.972   14.046  3761.83  184.179  3738.94  260.815  3784.60  260.123  568.953   20.028  572.459   19.851 -3.505981 28.19927 
1 1 1    9   10    8 o  607.931   21.056  4270.82  293.003  4270.82  293.003   0.0000   0.0000  607.931   21.056  ?   ?  0.000000 21.05592 
1 1 1    9   10    9 o  306.827   9.0452  1081.33   63.553  1028.91   90.146  1133.14   89.611  298.934   13.187  313.808   12.481 -14.87402 18.15708 
1 1 1    9   10   10 o  308.782   12.947  1097.30   91.442  1097.30   91.442   0.0000   0.0000  308.782   12.947  ?   ?  0.000000 12.94667 
1 1 1    9   10   11 f  857.453   28.614  8519.96  561.672   0.0000   0.0000  8519.96  561.672  ?   ?   857.453   28.614 0.000000 28.61427 
1 1 1    9   10   12 o  465.016   11.968  2483.96  127.471  2474.12  180.093  2493.83  180.449  463.588   16.975  465.437   16.940 -1.849792 23.98146 
1 1 1    9   10   13 o  1038.92   24.011 12436.36  571.857 12418.42  808.576 12454.31  808.880  1034.89   34.129  1036.40   34.092 -1.509033 48.23912 
1 1 1    9   10   14 o  573.895   14.121  3781.15  185.776  3718.94  262.149  3843.92  263.310  568.334   20.153  577.847   19.907 -9.513062 28.32696 
1 1 1    9   10   15 o  490.409   12.418  2761.56  139.498  2642.85  196.128  2883.09  198.452  479.284   17.882  500.679   17.316 -21.39532 24.89187 
1 1 1    9   10   16 o  907.723   21.063  9474.61  438.303  9186.79  618.477  9765.00  621.241  891.809   30.296  919.657   29.505 -27.84772 42.28938 
1 1 1    9   10   17 o  591.457   14.365  4015.89  194.768  3797.53  273.926  4239.16  276.986  574.292   20.841  606.921   19.935 -32.62897 28.84020 
1 1 1    9   10   18 o  347.137   9.6962  1383.35   77.086  1376.70  107.379  1390.43  110.730  346.048   13.562  347.745   13.918 -1.696869 19.43316 
1 1 1    9   10   19 o  663.249   15.749  5053.06  239.465  4692.72  336.265  5423.84  341.095  637.975   23.030  686.151   21.712 -48.17529 31.65113 
1 1 1    9   10   20 o  179.176   7.0071  368.721   28.726  337.176   38.890  406.597   42.615  171.141   9.9556  187.991   9.9236 -16.85022 14.05675 
1 1 1    9   10   21 o  1205.55   27.563 16801.43  761.754 16496.45  1073.76 17110.46  1080.85  1188.64   39.460  1210.84   38.989 -22.20325 55.47290 
1 1 1    9   10   22 o  563.802   13.874  3652.95  179.317  3759.49  250.170  3540.38  257.158  570.984   19.139  553.869   20.288 17.11493 27.89080 
1 1 1    9   10   23 o  368.263   9.9414  1558.18   83.851  1559.61  115.484  1556.58  121.945  368.039   13.712  367.583   14.500 0.4558105 19.95631 
1 1 1    9   10   24 o  580.036   20.366  3894.87  270.392   0.0000   0.0000  3894.87  270.392  ?   ?   580.036   20.366 0.000000 20.36642 
1 1 1    9   10   25 o  552.343   19.592  3536.24  247.678   0.0000   0.0000  3536.24  247.678  ?   ?   552.343   19.592 0.000000 19.59154 
1 1 1    9   10   26 f  198.046   10.703  452.495   48.413   0.0000   0.0000  452.495   48.413  ?   ?   198.046   10.703 0.000000 10.70330 
1 1 1    9   10   27 o  177.037   6.7797  360.388   27.465  364.085   36.463  355.541   41.753  177.734   8.9784  175.462   10.427 2.272659 13.76006 
1 1 1    9   10   28 o  396.582   10.492  1812.57   95.305  1847.62  131.083  1773.27  138.811  399.467   14.337  390.999   15.517 8.468262 21.12691 
1 1 1    9   10   29 o  431.517   11.201  2148.86  110.711  2203.89  152.776  2088.01  160.661  435.737   15.318  423.659   16.574 12.07806 22.56884 
1 1 1    9   10   30 o  246.460   7.7518  699.259   43.743  681.188   58.892  721.498   65.331  242.793   10.606  249.724   11.442 -6.930725 15.60207 
1 1 1    9   10   31 o  193.510   7.0159  431.147   31.072  435.123   41.385  426.011   47.041  194.070   9.3295  191.776   10.743 2.293701 14.22852 
1 1 1    9   10   32 o   61.118   6.2118   43.377   8.5826   51.223   11.160   32.020   13.427   66.299   7.4729   51.592   11.631 14.70640 13.82497 
1 1 1    9   10   33 o   92.643   6.0797   99.096   12.841  100.251   16.741   97.445   20.013   92.949   7.9322   91.350   9.7051 1.599747 12.53428 
1 1 1    9   10   34 o  300.414   13.016  1052.04   89.429   0.0000   0.0000  1052.04   89.429  ?   ?   300.414   13.016 0.000000 13.01645 
1 1 1    9   10   35 o  134.595   6.3877  208.951   19.653  199.229   25.647  222.781   30.589  131.087   8.5817  138.440   9.6997 -7.353485 12.95109 
1 1 1    9   10   36 o   16.576   7.0824  -0.1664   4.7673  -0.1664   4.7673   0.0000   0.0000   16.576   7.0824  ?   ?  0.000000 7.082432 
1 1 1    9   10   37 o   82.993   8.0307   80.313   15.088   80.313   15.088   0.0000   0.0000   82.993   8.0307  ?   ?  0.000000 8.030741 
1 1 1    9   10   38 f   68.616   6.5104   54.790   10.118   49.055   12.324   66.652   17.724   64.523   8.5412   74.917   10.617 -10.39363 13.62619 
1 1 1    9   10   39 o  157.022   6.7802  285.521   24.349  274.429   31.768  301.316   37.909  153.316   9.0793  160.238   10.376 -6.922012 13.78732 
1 1 1    9   10   40 o  116.837   6.5577  158.509   17.494  154.570   22.544  164.472   27.735  114.833   8.6270  117.909   10.366 -3.075569 13.48630 
1 1 1    9   10   41 o  153.941   6.8169  275.827   23.997  270.635   31.219  283.327   37.517  151.620   9.0225  154.348   10.669 -2.727676 13.97237 
1 1 1    9   10   42 f   35.221   11.939   14.141   11.484   0.0000   0.0000   14.141   11.484  ?   ?    35.221   11.939 0.000000 11.93918 
1 1 1    9   10   43 o   57.894   12.470   42.302   16.061   0.0000   0.0000   42.302   16.061  ?   ?    57.894   12.470 0.000000 12.47007 
1 1 1    9   10   44 o   27.353   10.037   7.5234   8.2434   7.5234   8.2434   0.0000   0.0000   27.353   10.037  ?   ?  0.000000 10.03719 
1 1 1    9   10   45 o   57.319   7.4948   39.503   9.6125   40.990   12.014   36.857   16.024   57.670   9.4118   53.038   13.225 4.632046 16.23248 
1 1 1    9   10   46 o   17.115   7.5064  -1.0096   5.6447   3.0909   6.8316  -9.8321   10.021   21.943   8.8394   18.908   8.9125 3.035170 12.55259 
1 1 1    9   10   47 o   27.576   9.1976   8.9621   6.8167   1.9798   8.3800   22.619   11.720   22.781   9.5444   41.607   11.765 -18.82608 15.14971 
1 1 1    9   10   48 o   44.262   8.7062   24.629   8.5191   28.866   10.570   16.772   14.393   47.396   10.040   36.816   13.299 10.57972 16.66389 
1 1 1    9   10   49 o   50.751   10.296   33.542   11.569   33.542   11.569   0.0000   0.0000   50.751   10.296  ?   ?  0.000000 10.29623 
1 1 1    9   11    0 o  531.111   13.180  3241.92  160.468  3114.57  228.299  3366.28  225.596  519.446   19.205  540.237   18.242 -20.79053 26.48769 
1 1 1    9   11    1 o  472.779   11.978  2569.59  129.720  2626.68  184.587  2513.89  182.337  477.315   16.896  466.915   17.063 10.40033 24.01322 
1 1 1    9   11    2 o  611.944   14.832  4307.75  208.066  4194.63  295.191  4419.45  293.317  602.316   21.413  618.435   20.718 -16.11908 29.79527 
1 1 1    9   11    3 o  112.052   6.3870  144.478   16.338  137.078   23.442  151.469   22.784  108.867   9.4876  114.551   8.7423 -5.684662 12.90131 
1 1 1    9   11    4 o   44.741   9.4547   23.850   9.3934   0.0000   0.0000   23.850   9.3934  ?   ?    44.741   9.4547 0.000000 9.454722 
1 1 1    9   11    5 o  368.845   14.217  1566.79  119.986   0.0000   0.0000  1566.79  119.986  ?   ?   368.845   14.217 0.000000 14.21681 
1 1 1    9   11    6 o   96.606   8.9755  108.031   19.650   0.0000   0.0000  108.031   19.650  ?   ?    96.606   8.9755 0.000000 8.975527 
1 1 1    9   11    7 o  280.349   12.176  904.599   78.069  904.599   78.069   0.0000   0.0000  280.349   12.176  ?   ?  0.000000 12.17632 
1 1 1    9   11    8 o  254.567   8.1743  744.279   47.642  708.236   67.688  779.666   67.068  248.035   11.939  260.328   11.265 -12.29379 16.41476 
1 1 1    9   11    9 o  350.739   9.8013  1412.96   78.730  1299.84  111.597  1525.05  111.087  335.969   14.524  364.086   13.332 -28.11703 19.71504 
1 1 1    9   11   10 o  459.863   16.764  2435.24  176.434   0.0000   0.0000  2435.24  176.434  ?   ?   459.863   16.764 0.000000 16.76419 
1 1 1    9   11   11 o  454.149   11.755  2369.10  122.284  2371.69  173.311  2366.53  172.564  453.913   16.684  453.424   16.630 0.4882813 23.55615 
1 1 1    9   11   12 o  755.421   17.887  6560.22  309.761  6482.76  438.022  6637.70  438.114  749.386   25.534  758.360   25.236 -8.974487 35.90061 
1 1 1    9   11   13 o  276.299   8.5934  876.410   54.365  854.679   76.716  898.332   77.051  272.621   12.307  279.528   12.052 -6.907288 17.22564 
1 1 1    9   11   14 o  998.230   23.107 11467.55  528.789 11536.02  747.701 11399.04  747.940  998.684   32.703  992.673   32.913 6.010864 46.39740 
1 1 1    9   11   15 o  368.814   10.174  1561.50   85.939  1576.89  120.957  1545.81  122.124  370.359   14.273  366.663   14.558 3.695923 20.38769 
1 1 1    9   11   16 f  550.729   13.606  3481.31  171.773  3369.75  241.566  3595.42  244.303  541.091   19.506  558.985   19.093 -17.89417 27.29526 
1 1 1    9   11   17 o  385.334   10.476  1704.66   92.458  1783.18  129.349  1622.64  132.207  393.845   14.351  375.588   15.387 18.25674 21.04066 
1 1 1    9   11   18 o  151.644   9.4160  264.798   32.572  264.798   32.572   0.0000   0.0000  151.644   9.4160  ?   ?  0.000000 9.416018 
1 1 1    9   11   19 o  918.641   21.291  9714.03  448.367  9476.58  631.950  9954.71  636.246  904.833   30.510  927.562   29.961 -22.72949 42.76077 
1 1 1    9   11   20 o  1395.72   45.713 22851.44  1460.65 22851.44  1460.65   0.0000   0.0000  1395.72   45.713  ?   ?  0.000000 45.71259 
1 1 1    9   11   21 o  297.487   8.8252  1016.27   60.119  1046.55   82.479  981.931   87.814  301.662   11.950  292.080   13.149 9.582397 17.76789 
1 1 1    9   11   22 f  644.809   15.398  4782.91  227.616  4634.80  318.139  4938.24  325.792  633.204   21.950  653.671   21.772 -20.46735 30.91594 
1 1 1    9   11   23 o  354.529   9.7766  1444.42   79.382  1471.49  108.765  1413.56  116.122  357.450   13.296  350.175   14.497 7.274750 19.67105 
1 1 1    9   11   24 o   87.349   6.0581   87.951   12.056   86.213   15.620   90.513   18.961   86.294   7.9865   88.259   9.5216 -1.965103 12.42757 
1 1 1    9   11   25 o  669.779   15.965  5179.77  245.127  5111.44  342.266  5251.73  351.231  662.575   22.566  671.484   22.850 -8.908997 32.11513 
1 1 1    9   11   26 f  780.160   26.701  7154.94  476.833   0.0000   0.0000  7154.94  476.833  ?   ?   780.160   26.701 0.000000 26.70079 
1 1 1    9   11   27 o  402.906   15.511  1881.32  142.995   0.0000   0.0000  1881.32  142.995  ?   ?   402.906   15.511 0.000000 15.51067 
1 1 1    9   11   28 o  677.196   23.613  5397.59  366.011   0.0000   0.0000  5397.59  366.011  ?   ?   677.196   23.613 0.000000 23.61270 
1 1 1    9   11   29 o  255.261   7.9568  750.031   46.504  758.921   62.537  739.034   69.554  256.341   10.665  252.691   12.042 3.649582 16.08561 
1 1 1    9   11   30 o  287.748   8.5147  953.995   56.105  967.666   75.889  937.515   83.319  289.198   11.470  284.319   12.816 4.878326 17.19899 
1 1 1    9   11   31 o  150.683   8.5631  262.388   29.458  262.388   29.458   0.0000   0.0000  150.683   8.5631  ?   ?  0.000000 8.563149 
1 1 1    9   11   32 o   50.296   6.3545   29.545   7.1636   33.008   9.2587   24.380   11.307   52.970   7.8628   45.022   11.041 7.948067 13.55481 
1 1 1    9   11   33 o  101.336   9.7058  119.711   22.272   0.0000   0.0000  119.711   22.272  ?   ?   101.336   9.7058 0.000000 9.705812 
1 1 1    9   11   34 o   91.337   6.0726   96.370   12.643   91.569   16.384  103.437   19.879   88.742   8.1442   94.167   9.3313 -5.425255 12.38549 
1 1 1    9   11   35 o   60.696   6.1866   42.828   8.4879   37.174   10.910   51.501   13.511   56.072   8.7747   66.134   9.1572 -10.06248 12.68261 
1 1 1    9   11   36 o  153.474   6.5916  271.862   23.137  241.245   29.965  317.064   36.409  144.089   9.1184  165.136   9.6599 -21.04694 13.28381 
1 1 1    9   11   37 o  249.234   7.7933  718.411   44.473  635.095   59.213  826.234   67.361  233.240   11.106  266.116   11.066 -32.87563 15.67795 
1 1 1    9   11   38 o  220.865   10.110  569.429   51.052  569.429   51.052   0.0000   0.0000  220.865   10.110  ?   ?  0.000000 10.10972 
1 1 1    9   11   39 o   20.649   8.7475   0.3515   7.1653   0.3515   7.1653   0.0000   0.0000   20.649   8.7475  ?   ?  0.000000 8.747540 
1 1 1    9   11   40 o   95.062   6.6019  105.201   14.298  112.188   18.239   94.062   23.028   97.781   8.2125   88.416   11.644 9.365242 14.24894 
1 1 1    9   11   41 o   61.972   7.6136   45.442   10.589   41.723   13.979   50.451   16.221   58.437   10.834   64.201   11.441 -5.763195 15.75652 
1 1 1    9   11   42 o   92.803   6.7473  100.909   14.257  102.681   18.398   98.246   22.555   92.947   8.7368   89.898   11.186 3.049355 14.19349 
1 1 1    9   11   43 o   38.729   8.5672   18.408   7.4045   11.018   9.1816   32.153   12.522   31.218   10.674   50.702   11.083 -19.48415 15.38758 
1 1 1    9   11   44 o   75.603   11.685   71.510   19.599   0.0000   0.0000   71.510   19.599  ?   ?    75.603   11.685 0.000000 11.68480 
1 1 1    9   11   45 o  143.829   11.279  257.162   36.892   0.0000   0.0000  257.162   36.892  ?   ?   143.829   11.279 0.000000 11.27909 
1 1 1    9   11   46 o   37.603   8.8779   17.747   7.5296   12.626   9.2757   27.642   12.893   32.293   10.728   45.926   12.085 -13.63348 16.15958 
1 1 1    9   11   47 o   66.884   7.1800   53.872   10.837   41.654   13.647   74.725   17.829   56.990   10.842   77.063   10.354 -20.07235 14.99144 
1 1 1    9   11   48 o   18.659   8.1674  -0.7496   6.6533  -0.7496   6.6533   0.0000   0.0000   18.659   8.1674  ?   ?  0.000000 8.167450 
1 1 1    9   11   49 o   27.920   10.151   8.8455   8.4036   8.8455   8.4036   0.0000   0.0000   27.920   10.151  ?   ?  0.000000 10.15147 
1 1 1    9   12    0 o  546.925   13.534  3437.35  169.683  3199.48  241.430  3669.55  238.532  526.493   20.040  564.183   18.468 -37.69049 27.25162 
1 1 1    9   12    1 o  292.602   8.6657  983.275   58.063  972.966   83.353  992.992   80.928  290.751   12.535  293.779   12.042 -3.028442 17.38202 
1 1 1    9   12    2 o  247.681   7.9753  704.552   45.224  635.456   64.909  769.737   63.045  234.892   12.095  258.706   10.653 -23.81407 16.11751 
1 1 1    9   12    3 o  581.523   14.220  3887.87  189.563  3698.80  269.127  4074.04  267.051  565.865   20.782  594.154   19.633 -28.28882 28.58931 
1 1 1    9   12    4 o  512.307   12.826  3017.59  150.518  2921.04  213.645  3112.75  212.092  503.194   18.552  519.591   17.832 -16.39709 25.73297 
1 1 1    9   12    5 o  260.998   11.554  783.855   68.958   0.0000   0.0000  783.855   68.958  ?   ?   260.998   11.554 0.000000 11.55384 
1 1 1    9   12    7 o  880.683   20.576  8940.79  415.411  8603.81  587.954  9276.67  587.007  860.744   29.842  894.247   28.671 -33.50391 41.38344 
1 1 1    9   12    8 o  242.170   7.9681  673.471   44.176  640.854   62.870  705.278   62.084  235.968   11.658  247.628   10.964 -11.65974 16.00388 
1 1 1    9   12    9 o  469.062   16.982  2533.41  182.307   0.0000   0.0000  2533.41  182.307  ?   ?   469.062   16.982 0.000000 16.98212 
1 1 1    9   12   10 o  1149.62   26.458 15256.45  697.297 14885.22  986.520 15627.08  985.733  1130.66   38.115  1158.97   37.149 -28.31226 53.22407 
1 1 1    9   12   11 o  534.255   13.303  3276.89  162.934  3319.29  230.901  3234.84  229.949  536.948   18.787  530.045   18.955 6.903442 26.68798 
1 1 1    9   12   12 o  475.997   12.187  2601.89  132.870  2537.29  188.343  2665.89  187.473  469.575   17.527  481.397   17.015 -11.82214 24.42727 
1 1 1    9   12   13 f  742.432   17.606  6332.98  299.657  6178.95  423.840  6486.93  423.718  731.998   25.296  750.149   24.673 -18.15070 35.33587 
1 1 1    9   12   14 o  130.696   6.7603  196.382   20.186  183.592   28.380  209.477   28.717  126.127   9.8947  134.820   9.3493 -8.693222 13.61305 
1 1 1    9   12   15 o  471.675   12.116  2554.57  130.904  2301.25  184.887  2809.22  185.365  447.160   18.073  494.292   16.381 -47.13193 24.39250 
1 1 1    9   12   16 o  297.206   8.9402  1014.03   60.843  1060.31   85.417  966.354   86.687  303.718   12.293  289.869   13.079 13.84894 17.94955 
1 1 1    9   12   17 f  475.866   12.202  2600.57  133.000  2705.80  186.754  2492.27  189.456  484.995   16.823  465.339   17.793 19.65536 24.48621 
1 1 1    9   12   18 o  709.130   16.949  5779.17  275.537  5929.14  387.779  5626.24  391.585  717.000   23.624  698.261   24.501 18.73859 34.03534 
1 1 1    9   12   19 o  659.929   15.944  5005.00  241.212  5203.94  338.912  4800.78  343.383  671.760   22.038  644.960   23.263 26.79980 32.04374 
1 1 1    9   12   20 o  800.989   18.788  7384.96  344.995  7243.76  485.388  7529.12  490.445  791.138   26.802  806.657   26.558 -15.51935 37.73149 
1 1 1    9   12   21 o  732.965   17.295  6184.02  290.598  6010.69  407.967  6362.53  414.034  720.622   24.732  741.535   24.389 -20.91290 34.73486 
1 1 1    9   12   22 o  439.499   11.437  2220.60  115.129  2290.62  159.587  2144.61  166.251  445.810   15.639  431.157   16.853 14.65280 22.99136 
1 1 1    9   12   23 o  309.751   8.9677  1102.60   63.612  1108.42   86.680  1095.81   93.644  310.226   12.212  308.319   13.280 1.907318 18.04148 
1 1 1    9   12   24 o  447.456   15.926  2313.33  163.107  2313.33  163.107   0.0000   0.0000  447.456   15.926  ?   ?  0.000000 15.92634 
1 1 1    9   12   25 o  210.266   7.3745  508.268   35.492  533.059   47.042  475.508   54.077  215.127   9.5626  202.906   11.675 12.22166 15.09137 
1 1 1    9   12   26 o  339.417   9.4539  1325.93   73.488  1340.54   99.796  1308.62  108.621  340.704   12.800  336.346   14.119 4.358459 19.05723 
1 1 1    9   12   27 o  314.365   8.8529  1137.50   63.736  1073.44   86.169  1214.88   94.707  304.769   12.359  324.171   12.769 -19.40158 17.77060 
1 1 1    9   12   28 o  198.522   10.905  455.714   49.440   0.0000   0.0000  455.714   49.440  ?   ?   198.522   10.905 0.000000 10.90543 
1 1 1    9   12   29 o  165.707   10.391  317.836   39.275   0.0000   0.0000  317.836   39.275  ?   ?   165.707   10.391 0.000000 10.39130 
1 1 1    9   12   31 o  261.942   8.0175  790.888   48.087  752.837   64.526  838.419   72.116  254.908   11.068  268.858   11.729 -13.95093 16.12696 
1 1 1    9   12   32 o  131.990   10.063  202.467   30.219   0.0000   0.0000  202.467   30.219  ?   ?   131.990   10.063 0.000000 10.06307 
1 1 1    9   12   33 f  108.819   6.1777  136.626   15.348  132.919   19.825  142.172   24.247  107.067   8.1379  110.501   9.6693 -3.433228 12.63807 
1 1 1    9   12   34 o  106.928   6.1856  131.975   15.098  130.408   19.551  134.291   23.764  106.023   8.1052  107.314   9.7664 -1.291000 12.69160 
1 1 1    9   12   35 o  250.790   7.9666  726.629   45.744  728.690   61.118  724.003   68.975  250.367   10.673  249.058   12.117 1.309570 16.14742 
1 1 1    9   12   36 o  245.309   7.8196  695.639   43.918  660.690   58.410  741.097   66.615  238.172   10.725  251.956   11.564 -13.78392 15.77203 
1 1 1    9   12   37 o  187.382   6.9798  405.824   29.930  372.628   39.093  452.842   46.526  178.886   9.5677  197.000   10.338 -18.11436 14.08619 
1 1 1    9   12   38 o  277.970   8.3813  897.207   53.347  835.738   71.261  975.575   80.463  266.652   11.686  287.803   12.223 -21.15082 16.91071 
1 1 1    9   12   39 o  129.587   6.6014  194.788   19.546  183.056   25.078  212.947   31.200  125.034   8.8053  134.435   10.200 -9.400848 13.47481 
1 1 1    9   12   40 o   80.334   8.9264   76.443   16.162   76.443   16.162   0.0000   0.0000   80.334   8.9264  ?   ?  0.000000 8.926410 
1 1 1    9   12   41 o  176.914   9.3863  370.136   37.932  370.136   37.932   0.0000   0.0000  176.914   9.3863  ?   ?  0.000000 9.386326 
1 1 1    9   12   42 o   29.409   10.809   8.5960   9.5657   8.5960   9.5657   0.0000   0.0000   29.409   10.809  ?   ?  0.000000 10.80880 
1 1 1    9   12   43 o   36.807   9.1036   16.747   7.6383   3.6883   9.6677   38.440   12.460   25.649   10.448   55.834   10.107 -30.18512 14.53678 
1 1 1    9   12   44 o   95.202   6.8142  107.100   14.773  103.687   19.062  112.233   23.378   92.595   9.0973   95.328   10.893 -2.732613 14.19213 
1 1 1    9   12   45 o   83.164   6.8272   82.201   12.901   79.742   16.214   86.445   21.301   80.924   8.8859   82.708   11.549 -1.784172 14.57187 
1 1 1    9   12   46 o   72.560   12.153   68.075   19.501   0.0000   0.0000   68.075   19.501  ?   ?    72.560   12.153 0.000000 12.15272 
1 1 1    9   12   47 f   44.786   13.094   27.023   14.288   0.0000   0.0000   27.023   14.288  ?   ?    44.786   13.094 0.000000 13.09357 
1 1 1    9   12   48 o   57.540   9.9611   42.400   12.664   42.400   12.664   0.0000   0.0000   57.540   9.9611  ?   ?  0.000000 9.961125 
1 1 1    9   13    0 o  311.264   8.9486  1112.49   63.787  1112.49   63.787   0.0000   0.0000  311.264   8.9486  ?   ?  0.000000 8.948627 
1 1 1    9   13    1 o  707.265   16.938  5753.96  274.623  5753.96  274.623   0.0000   0.0000  707.265   16.938  ?   ?  0.000000 16.93773 
1 1 1    9   13    2 o  573.371   13.972  3777.61  183.654  3871.56  261.261  3685.82  258.219  579.422   19.698  565.290   19.957 14.13141 28.04072 
1 1 1    9   13    3 o  317.930   9.0973  1160.78   66.236  1165.05   94.865  1156.72   92.523  318.201   13.032  317.086   12.754 1.115387 18.23509 
1 1 1    9   13    4 o  550.673   13.549  3483.97  171.046  3463.86  243.081  3503.69  240.728  548.075   19.377  551.271   19.077 -3.196838 27.19240 
1 1 1    9   13    5 o  823.237   27.523  7849.99  518.683  7849.99  518.683   0.0000   0.0000  823.237   27.523  ?   ?  0.000000 27.52257 
1 1 1    9   13    6 o  333.584   13.273  1280.19  101.299   0.0000   0.0000  1280.19  101.299  ?   ?   333.584   13.273 0.000000 13.27305 
1 1 1    9   13    7 o  546.633   19.127  3443.29  239.318   0.0000   0.0000  3443.29  239.318  ?   ?   546.633   19.127 0.000000 19.12717 
1 1 1    9   13    8 o  683.418   23.172  5389.67  362.516   0.0000   0.0000  5389.67  362.516  ?   ?   683.418   23.172 0.000000 23.17236 
1 1 1    9   13    9 o  182.098   7.1730  380.860   29.885  342.836   42.636  417.585   41.902  172.509   10.836  190.543   9.6238 -18.03404 14.49254 
1 1 1    9   13   10 o  633.665   15.313  4611.94  222.447  4568.73  315.204  4654.82  313.973  629.641   21.871  635.598   21.579 -5.956482 30.72452 
1 1 1    9   13   11 o  411.593   10.939  1945.05  103.124  1820.12  146.249  2068.59  145.434  397.751   16.072  424.170   14.980 -26.41934 21.97078 
1 1 1    9   13   12 o   21.161   7.0840   4.8092   4.0431   2.9647   5.6651   6.7240   5.7721   20.916   8.1683   25.114   8.4647 -4.198927 11.76315 
1 1 1    9   13   13 o  410.907   10.957  1938.46  103.118  1849.79  146.156  2026.34  145.508  401.025   15.930  419.823   15.144 -18.79803 21.97933 
1 1 1    9   13   14 o  577.659   14.196  3830.73  187.987  3658.26  265.950  4002.95  265.759  563.652   20.617  589.758   19.684 -26.10541 28.50494 
1 1 1    9   13   15 o  149.890   6.9596  258.176   23.849  267.434   33.751  248.944   33.704  152.382   9.7123  146.970   10.064 5.411911 13.98646 
1 1 1    9   13   16 o  198.843   7.5215  454.064   34.224  443.660   48.117  464.717   48.689  196.351   10.730  200.979   10.605 -4.628021 15.08684 
1 1 1    9   13   17 o  346.675   13.726  1382.10  108.871  1382.10  108.871   0.0000   0.0000  346.675   13.726  ?   ?  0.000000 13.72620 
1 1 1    9   13   18 o  575.664   19.983  3818.44  263.317  3818.44  263.317   0.0000   0.0000  575.664   19.983  ?   ?  0.000000 19.98342 
1 1 1    9   13   19 o  662.815   22.530  5071.13  341.838  5071.13  341.838   0.0000   0.0000  662.815   22.530  ?   ?  0.000000 22.52997 
1 1 1    9   13   20 o  258.003   11.402  765.818   67.269  765.818   67.269   0.0000   0.0000  258.003   11.402  ?   ?  0.000000 11.40160 
1 1 1    9   13   21 o  427.434   15.607  2105.31  152.675  2105.31  152.675   0.0000   0.0000  427.434   15.607  ?   ?  0.000000 15.60740 
1 1 1    9   13   22 o  498.616   12.664  2860.89  144.641  2984.83  201.203  2728.33  208.076  508.460   17.287  485.791   18.719 22.66885 25.48010 
1 1 1    9   13   23 o   83.837   6.2398   81.088   11.906   95.126   15.542   61.147   18.524   90.723   7.5411   72.016   11.616 18.70773 13.84896 
1 1 1    9   13   24 o  542.979   13.374  3397.49  166.474  3359.05  231.154  3438.92  239.951  538.193   18.764  544.395   19.257 -6.201233 26.88750 
1 1 1    9   13   25 o  323.694   9.1541  1205.51   67.860  1196.62   91.976  1216.12  100.530  321.980   12.484  324.397   13.548 -2.416718 18.42316 
1 1 1    9   13   26 o  183.074   6.9908  385.497   29.285  403.549   38.403  360.410   45.271  187.112   8.9791  176.513   11.246 10.59947 14.39112 
1 1 1    9   13   27 o  383.659   10.381  1696.92   91.220  1756.59  124.239  1627.12  134.364  389.460   13.938  374.296   15.694 15.16406 20.98964 
1 1 1    9   13   28 o  296.130   8.7580  1010.08   59.390  1039.24   79.735  973.750   89.007  299.825   11.623  289.793   13.434 10.03226 17.76433 
1 1 1    9   13   29 o  177.966   9.0167  365.725   36.666  365.725   36.666   0.0000   0.0000  177.966   9.0167  ?   ?  0.000000 9.016739 
1 1 1    9   13   30 o  212.765   11.341  524.910   55.117   0.0000   0.0000  524.910   55.117  ?   ?   212.765   11.341 0.000000 11.34120 
1 1 1    9   13   31 o   86.602   9.9727   87.742   19.438   0.0000   0.0000   87.742   19.438  ?   ?    86.602   9.9727 0.000000 9.972678 
1 1 1    9   13   32 o  120.770   10.056  169.758   27.589   0.0000   0.0000  169.758   27.589  ?   ?   120.770   10.056 0.000000 10.05610 
1 1 1    9   13   33 o  182.755   7.0268  385.141   29.384  404.527   38.613  358.468   45.292  186.943   9.0368  175.454   11.321 11.48909 14.48557 
1 1 1    9   13   34 o   73.978   6.1668   63.406   10.363   62.686   13.122   64.600   16.896   73.297   7.9355   74.000   10.233 -0.7035522 12.94961 
1 1 1    9   13   35 o  111.168   6.3166  142.760   16.031  143.954   20.338  140.802   26.053  111.371   8.0195  109.655   10.492 1.716064 13.20570 
1 1 1    9   13   36 o  305.507   8.7516  1081.28   61.229  993.143   82.251  1190.82   91.700  291.252   12.347  318.847   12.570 -27.59549 17.61976 
1 1 1    9   13   37 o  145.104   6.6962  243.528   22.214  250.469   28.758  233.258   34.981  146.742   8.5862  140.957   10.910 5.784698 13.88371 
1 1 1    9   13   38 o   69.062   6.6505   55.623   10.399   51.970   13.119   61.799   17.058   66.286   8.8544   71.930   10.667 -5.644165 13.86340 
1 1 1    9   13   39 o   76.759   6.7689   68.778   11.789   73.702   15.265   61.501   18.558   79.068   8.5579   71.241   11.774 7.826965 14.55562 
1 1 1    9   13   40 o   69.962   7.1982   57.534   11.380   73.196   14.872   35.403   17.678   78.685   8.3731   53.072   14.237 25.61251 16.51636 
1 1 1    9   13   41 o   91.546   6.7996   98.155   14.168   97.905   17.990   98.564   22.990   90.801   8.7508   90.055   11.390 0.7454453 14.36378 
1 1 1    9   13   42 o   83.696   8.8411   83.793   16.707   83.793   16.707   0.0000   0.0000   83.696   8.8411  ?   ?  0.000000 8.841136 
1 1 1    9   13   44 o   73.403   9.2579   65.746   15.233   65.746   15.233   0.0000   0.0000   73.403   9.2579  ?   ?  0.000000 9.257859 
1 1 1    9   13   45 o   23.610   8.9290   5.1842   6.6201   1.6198   8.0940   12.387   11.506   22.283   9.3606   33.042   11.897 -10.75937 15.13804 
1 1 1    9   13   46 o   83.196   6.9101   82.681   13.060   76.257   16.424   93.730   21.539   78.617   9.2924   85.955   11.197 -7.338722 14.55052 
1 1 1    9   13   47 o   41.059   10.423   21.882   9.8268   21.882   9.8268   0.0000   0.0000   41.059   10.423  ?   ?  0.000000 10.42341 
1 1 1    9   14    0 o  988.947   23.049 11269.99  522.550 11269.99  522.550   0.0000   0.0000  988.947   23.049  ?   ?  0.000000 23.04919 
1 1 1    9   14    1 f  878.673   20.289  8887.59  408.683  8887.59  408.683   0.0000   0.0000  878.673   20.289  ?   ?  0.000000 20.28898 
1 1 1    9   14    2 o  840.449   19.766  8130.20  380.821  8130.20  380.821   0.0000   0.0000  840.449   19.766  ?   ?  0.000000 19.76559 
1 1 1    9   14    3 o  426.909   15.905  2097.58  155.384  2097.58  155.384   0.0000   0.0000  426.909   15.905  ?   ?  0.000000 15.90491 
1 1 1    9   14    4 o  159.076   9.8571  291.467   35.770  291.467   35.770   0.0000   0.0000  159.076   9.8571  ?   ?  0.000000 9.857135 
1 1 1    9   14    5 o  865.776   20.288  8628.58  402.674  8071.53  570.805  9180.43  568.139  834.763   29.876  890.927   27.851 -56.16357 40.84473 
1 1 1    9   14    6 o  216.845   7.5475  539.933   37.462  489.968   53.857  586.769   52.143  206.301   11.432  225.915   10.094 -19.61397 15.25070 
1 1 1    9   14    7 o  566.307   19.638  3693.82  254.556   0.0000   0.0000  3693.82  254.556  ?   ?   566.307   19.638 0.000000 19.63766 
1 1 1    9   14    8 o  728.829   24.507  6128.24  408.877   0.0000   0.0000  6128.24  408.877  ?   ?   728.829   24.507 0.000000 24.50678 
1 1 1    9   14    9 o  826.928   19.387  7862.78  367.522  7653.71  520.378  8070.85  519.132  814.013   27.928  836.107   27.120 -22.09406 38.92876 
1 1 1    9   14   10 o  694.480   16.589  5540.46  264.106  5398.37  374.201  5681.48  372.807  684.299   23.891  702.149   23.193 -17.85022 33.29661 
1 1 1    9   14   11 o  262.396   8.3384  790.410   50.094  740.073   71.314  839.443   70.384  253.654   12.301  270.247   11.386 -16.59274 16.76177 
1 1 1    9   14   12 o  729.130   17.349  6107.77  289.994  5767.06  410.709  6446.51  409.521  707.124   25.377  747.923   23.915 -40.79846 34.87052 
1 1 1    9   14   13 o  878.833   20.544  8882.12  413.903  8647.27  586.022  9115.89  584.674  865.110   29.593  888.466   28.744 -23.35602 41.25448 
1 1 1    9   14   14 o  653.785   15.777  4909.31  236.460  4738.33  334.736  5079.62  334.075  641.191   22.809  664.037   21.976 -22.84631 31.67343 
1 1 1    9   14   15 o  752.559   17.838  6509.42  307.747  6571.02  435.259  6447.84  435.180  754.670   25.194  747.509   25.432 7.161255 35.79879 
1 1 1    9   14   16 o  569.939   19.986  3741.63  260.725  3741.63  260.725   0.0000   0.0000  569.939   19.986  ?   ?  0.000000 19.98608 
1 1 1    9   14   17 o  1095.67   36.043 13957.25  904.073 13957.25  904.073   0.0000   0.0000  1095.67   36.043  ?   ?  0.000000 36.04272 
1 1 1    9   14   18 o  713.627   24.120  5883.09  394.030  5883.09  394.030   0.0000   0.0000  713.627   24.120  ?   ?  0.000000 24.12033 
1 1 1    9   14   19 o  610.205   21.009  4297.98  293.442  4297.98  293.442   0.0000   0.0000  610.205   21.009  ?   ?  0.000000 21.00855 
1 1 1    9   14   20 o  702.090   23.748  5706.93  381.670  5706.93  381.670   0.0000   0.0000  702.090   23.748  ?   ?  0.000000 23.74769 
1 1 1    9   14   21 f  184.197   9.8301  390.735   41.359  390.735   41.359   0.0000   0.0000  184.197   9.8301  ?   ?  0.000000 9.830119 
1 1 1    9   14   22 o  159.105   9.2056  291.710   33.433  291.710   33.433   0.0000   0.0000  159.105   9.2056  ?   ?  0.000000 9.205600 
1 1 1    9   14   23 o  321.898   12.636  1194.93   93.061  1194.93   93.061   0.0000   0.0000  321.898   12.636  ?   ?  0.000000 12.63558 
1 1 1    9   14   24 o  167.986   9.0506  325.285   34.725  325.285   34.725   0.0000   0.0000  167.986   9.0506  ?   ?  0.000000 9.050598 
1 1 1    9   14   25 o  149.141   8.5731  256.523   29.188  256.523   29.188   0.0000   0.0000  149.141   8.5731  ?   ?  0.000000 8.573144 
1 1 1    9   14   26 o  412.417   10.889  1961.32  102.858  2003.90  140.817  1912.61  150.602  415.825   14.796  405.781   16.222 10.04419 21.95642 
1 1 1    9   14   27 o  369.293   13.671  1580.01  115.536  1580.01  115.536   0.0000   0.0000  369.293   13.671  ?   ?  0.000000 13.67092 
1 1 1    9   14   28 o   44.656   8.2841   23.677   8.1684   23.677   8.1684   0.0000   0.0000   44.656   8.2841  ?   ?  0.000000 8.284092 
1 1 1    9   14   29 o   94.183   6.1447  102.357   13.195  110.650   16.788   88.954   21.341   97.782   7.5475   87.089   10.930 10.69287 13.28236 
1 1 1    9   14   30 o  113.124   10.162  148.966   26.072   0.0000   0.0000  148.966   26.072  ?   ?   113.124   10.162 0.000000 10.16190 
1 1 1    9   14   31 o  242.050   7.8855  675.682   43.697  684.571   57.773  663.799   66.799  243.094   10.391  238.883   12.239 4.211151 16.05482 
1 1 1    9   14   32 o  133.306   10.336  206.838   31.339   0.0000   0.0000  206.838   31.339  ?   ?   133.306   10.336 0.000000 10.33579 
1 1 1    9   14   33 o  162.644   10.738  307.893   39.813   0.0000   0.0000  307.893   39.813  ?   ?   162.644   10.738 0.000000 10.73789 
1 1 1    9   14   34 o  227.523   11.856  603.987   61.625   0.0000   0.0000  603.987   61.625  ?   ?   227.523   11.856 0.000000 11.85577 
1 1 1    9   14   35 o  121.237   6.3528  169.770   17.595  167.957   22.423  172.676   28.382  120.285   8.1804  121.534   10.284 -1.248978 13.14042 
1 1 1    9   14   36 o  112.465   6.4393  146.289   16.532  148.133   21.136  143.383   26.534  112.857   8.2261  110.494   10.606 2.363480 13.42181 
1 1 1    9   14   37 o  113.962   6.5037  150.400   16.920  161.025   21.670  133.806   27.082  117.610   8.0867  106.354   11.280 11.25671 13.87908 
1 1 1    9   14   38 o   49.347   7.8951   28.951   8.6303   29.654   11.234   27.940   13.481   49.454   10.246   47.734   12.257 1.719818 15.97562 
1 1 1    9   14   39 o   35.563   9.1094   15.369   7.4587   21.989   9.7682   6.1119   11.551   42.404   10.178   29.398   11.608 13.00595 15.43855 
1 1 1    9   14   40 o  121.442   6.7091  171.970   18.605  185.617   23.912  151.031   29.619  125.607   8.3517  111.832   11.727 13.77451 14.39732 
1 1 1    9   14   41 o   54.804   7.6148   35.819   9.3089   44.884   12.031   22.299   14.694   61.087   8.8489   42.621   13.451 18.46581 16.10085 
1 1 1    9   14   42 o   34.263   8.7351   14.445   6.8808   2.6643   9.2852   28.794   10.248   24.577   10.150   48.356   9.5833 -23.77844 13.95955 
1 1 1    9   14   43 o   49.508   8.3156   29.839   9.1034   40.602   11.441   11.266   15.029   57.698   8.9388   34.527   13.354 23.17055 16.06985 
1 1 1    9   14   44 o   64.155   7.2931   49.317   10.536   49.042   13.198   49.802   17.494   63.097   9.4115   61.923   12.749 1.173813 15.84641 
1 1 1    9   14   45 o   48.565   9.9847   29.842   10.745   29.842   10.745   0.0000   0.0000   48.565   9.9847  ?   ?  0.000000 9.984745 
1 1 1    9   14   46 o   20.360   8.6126   1.0213   6.9289   1.0213   6.9289   0.0000   0.0000   20.360   8.6126  ?   ?  0.000000 8.612570 
1 1 1    9   14   47 o   53.045   9.9057   36.000   11.603   36.000   11.603   0.0000   0.0000   53.045   9.9057  ?   ?  0.000000 9.905736 
1 1 1    9   15    0 o  279.221   8.2478  894.964   52.736  894.964   52.736   0.0000   0.0000  279.221   8.2478  ?   ?  0.000000 8.247774 
1 1 1    9   15    1 o  720.004   17.054  5957.80  281.487  5957.80  281.487   0.0000   0.0000  720.004   17.054  ?   ?  0.000000 17.05393 
1 1 1    9   15    2 o  172.253   6.9594  340.805   27.425  340.805   27.425   0.0000   0.0000  172.253   6.9594  ?   ?  0.000000 6.959374 
1 1 1    9   15    3 o  273.803   8.1212  860.582   50.919  860.582   50.919   0.0000   0.0000  273.803   8.1212  ?   ?  0.000000 8.121200 
1 1 1    9   15    4 o  587.344   14.284  3961.55  192.334  3961.55  192.334   0.0000   0.0000  587.344   14.284  ?   ?  0.000000 14.28447 
1 1 1    9   15    5 o  485.517   17.508  2712.88  194.554  2712.88  194.554   0.0000   0.0000  485.517   17.508  ?   ?  0.000000 17.50849 
1 1 1    9   15    6 o  972.226   31.944 10942.02  710.999   0.0000   0.0000 10942.02  710.999  ?   ?   972.226   31.944 0.000000 31.94424 
1 1 1    9   15    7 o  343.625   13.443  1357.56  105.692   0.0000   0.0000  1357.56  105.692  ?   ?   343.625   13.443 0.000000 13.44305 
1 1 1    9   15    8 o  556.156   19.325  3560.45  246.015   0.0000   0.0000  3560.45  246.015  ?   ?   556.156   19.325 0.000000 19.32525 
1 1 1    9   15    9 o  505.342   17.899  2938.19  207.033   0.0000   0.0000  2938.19  207.033  ?   ?   505.342   17.899 0.000000 17.89948 
1 1 1    9   15   10 o  976.990   22.639 10984.95  507.040 10702.55  717.973 11265.92  716.157  961.737   32.612  987.008   31.692 -25.27155 45.47474 
1 1 1    9   15   11 o  339.717   9.6354  1324.86   74.963  1260.12  106.657  1388.07  105.383  331.010   14.088  347.501   13.253 -16.49088 19.34180 
1 1 1    9   15   12 f  1212.51   27.852 16957.35  774.174 16309.37  1095.55 17603.66  1094.14  1184.37   40.409  1231.19   38.814 -46.81836 56.03112 
1 1 1    9   15   13 o  541.322   13.471  3363.91  167.169  3338.01  237.040  3389.54  235.791  538.466   19.234  542.642   18.984 -4.176025 27.02441 
1 1 1    9   15   14 o  615.046   14.971  4344.61  211.090  4402.82  299.250  4286.97  297.807  618.183   21.147  609.959   21.331 8.223877 30.03686 
1 1 1    9   15   15 o  756.506   17.925  6579.90  310.871  6677.56  439.935  6482.51  439.341  760.545   25.268  749.269   25.616 11.27661 35.98086 
1 1 1    9   15   16 o  1072.67   35.357 13374.34  868.248 13374.34  868.248   0.0000   0.0000  1072.67   35.357  ?   ?  0.000000 35.35666 
1 1 1    9   15   17 o  490.202   17.743  2768.06  199.059  2768.06  199.059   0.0000   0.0000  490.202   17.743  ?   ?  0.000000 17.74288 
1 1 1    9   15   18 o   66.011   9.6720   51.068   14.202   51.068   14.202   0.0000   0.0000   66.011   9.6720  ?   ?  0.000000 9.672014 
1 1 1    9   15   19 o  153.080   9.6525  270.054   33.701  270.054   33.701   0.0000   0.0000  153.080   9.6525  ?   ?  0.000000 9.652538 
1 1 1    9   15   20 o  180.493   9.9376  375.240   40.960  375.240   40.960   0.0000   0.0000  180.493   9.9376  ?   ?  0.000000 9.937609 
1 1 1    9   15   21 o  333.926   13.235  1285.28  101.114  1285.28  101.114   0.0000   0.0000  333.926   13.235  ?   ?  0.000000 13.23497 
1 1 1    9   15   22 o  604.521   20.810  4243.89  287.960  4243.89  287.960   0.0000   0.0000  604.521   20.810  ?   ?  0.000000 20.80989 
1 1 1    9   15   23 o  249.700   10.915  718.803   62.330  718.803   62.330   0.0000   0.0000  249.700   10.915  ?   ?  0.000000 10.91508 
1 1 1    9   15   24 o  128.643   8.4700  191.020   24.840  191.020   24.840   0.0000   0.0000  128.643   8.4700  ?   ?  0.000000 8.469985 
1 1 1    9   15   25 o  483.687   17.026  2718.57  188.498  2718.57  188.498   0.0000   0.0000  483.687   17.026  ?   ?  0.000000 17.02632 
1 1 1    9   15   26 o   49.824   8.0252   29.261   8.8550   29.261   8.8550   0.0000   0.0000   49.824   8.0252  ?   ?  0.000000 8.025166 
1 1 1    9   15   27 o  111.215   7.9120  142.970   20.040  142.970   20.040   0.0000   0.0000  111.215   7.9120  ?   ?  0.000000 7.912028 
1 1 1    9   15   28 f  352.187   13.222  1439.20  106.562  1439.20  106.562   0.0000   0.0000  352.187   13.222  ?   ?  0.000000 13.22218 
1 1 1    9   15   29 o  333.035   9.4357  1280.31   71.966  1310.26   97.076  1243.76  107.230  335.982   12.626  326.737   14.351 9.244537 19.11460 
1 1 1    9   15   30 o  172.260   6.9030  341.950   27.205  358.214   35.301  318.164   42.691  176.031   8.7754  165.392   11.328 10.63855 14.32930 
1 1 1    9   15   31 o  323.660   9.3110  1210.77   69.014  1237.96   92.786  1177.11  103.250  326.225   12.430  317.375   14.227 8.850830 18.89223 
1 1 1    9   15   32 o   80.896   6.1483   75.707   11.317   80.286   14.312   68.067   18.486   83.127   7.5939   75.883   10.943 7.243752 13.31944 
1 1 1    9   15   33 o  123.156   6.2527  175.000   17.595  139.497   22.147  235.769   28.974  109.519   8.8976  142.564   8.9101 -33.04517 12.59199 
1 1 1    9   15   34 o   95.634   6.2747  105.759   13.680   94.691   16.831  127.309   23.486   90.169   8.2329  104.334   9.9392 -14.16490 12.90618 
1 1 1    9   15   35 o  103.323   11.039  125.637   25.742   0.0000   0.0000  125.637   25.742  ?   ?   103.323   11.039 0.000000 11.03862 
1 1 1    9   15   36 o   73.311   11.692   64.357   18.990   0.0000   0.0000   64.357   18.990  ?   ?    73.311   11.692 0.000000 11.69206 
1 1 1    9   15   37 o   98.556   10.914  115.094   24.246   0.0000   0.0000  115.094   24.246  ?   ?    98.556   10.914 0.000000 10.91424 
1 1 1    9   15   38 o   48.870   7.6881   28.392   8.3289   27.139   10.928   30.129   12.866   47.194   10.383   49.560   11.541 -2.366348 15.52391 
1 1 1    9   15   39 o   27.045   8.7294   8.3590   6.1612   5.7583   8.4216   11.354   9.0373   26.250   10.037   31.726   10.590 -5.476170 14.59095 
1 1 1    9   15   40 o  155.052   7.0070  280.815   24.842  301.856   32.097  249.382   39.231  159.921   8.7888  143.499   12.036 16.42242 14.90369 
1 1 1    9   15   41 o   66.557   6.9753   52.329   10.485   54.003   13.567   49.846   16.521   66.962   9.0711   63.265   11.826 3.696671 14.90448 
1 1 1    9   15   42 o   47.426   7.8267   27.182   8.2127   32.357   10.663   19.636   12.876   51.323   9.4097   39.838   12.594 11.48550 15.72124 
1 1 1    9   15   43 o   50.200   7.6810   30.478   8.5587   38.477   10.980   18.093   13.662   56.102   8.8290   38.511   13.023 17.59016 15.73361 
1 1 1    9   15   44 o   24.834   8.4528   6.9757   5.7567   7.3229   7.3417   6.4215   9.2756   26.292   9.4985   27.008   10.479 -0.7158585 14.14311 
1 1 1    9   15   45 o   62.172   9.3564   47.996   12.922   47.996   12.922   0.0000   0.0000   62.172   9.3564  ?   ?  0.000000 9.356358 
1 1 1    9   15   46 o   22.878   9.0506   4.0785   7.0334   4.0785   7.0334   0.0000   0.0000   22.878   9.0506  ?   ?  0.000000 9.050614 
1 1 1    9   16    0 o  776.428   26.006  6957.08  462.228  6957.08  462.228   0.0000   0.0000  776.428   26.006  ?   ?  0.000000 26.00574 
1 1 1    9   16    1 o  333.367   9.3212  1275.78   71.165  1275.78   71.165   0.0000   0.0000  333.367   9.3212  ?   ?  0.000000 9.321234 
1 1 1    9   16    2 o  391.230   10.401  1757.28   93.199  1757.28   93.199   0.0000   0.0000  391.230   10.401  ?   ?  0.000000 10.40076 
1 1 1    9   16    3 o  491.193   12.507  2770.96  140.723  2770.96  140.723   0.0000   0.0000  491.193   12.507  ?   ?  0.000000 12.50738 
1 1 1    9   16    4 o  671.393   16.092  5178.07  247.683  5178.07  247.683   0.0000   0.0000  671.393   16.092  ?   ?  0.000000 16.09237 
1 1 1    9   16    6 o  535.325   13.157  3289.41  161.460  3289.41  161.460   0.0000   0.0000  535.325   13.157  ?   ?  0.000000 13.15677 
1 1 1    9   16    8 o  199.106   10.169  455.964   46.264   0.0000   0.0000  455.964   46.264  ?   ?   199.106   10.169 0.000000 10.16945 
1 1 1    9   16    9 o  303.144   12.473  1056.45   86.493   0.0000   0.0000  1056.45   86.493  ?   ?   303.144   12.473 0.000000 12.47272 
1 1 1    9   16   10 o  335.146   13.303  1291.37  102.004   0.0000   0.0000  1291.37  102.004  ?   ?   335.146   13.303 0.000000 13.30293 
1 1 1    9   16   11 o  370.744   10.170  1578.07   86.355  1482.89  123.127  1670.21  121.145  359.029   14.993  381.161   13.888 -22.13235 20.43637 
1 1 1    9   16   12 o  221.254   7.7464  562.098   39.230  539.166   56.230  583.845   54.758  216.462   11.371  225.329   10.631 -8.866180 15.56664 
1 1 1    9   16   13 o  335.260   9.5944  1290.51   73.663  1214.14  104.828  1365.00  103.535  324.856   14.110  344.564   13.132 -19.70825 19.27499 
1 1 1    9   16   14 o  411.432   10.999  1943.99  103.644  1874.56  147.300  2012.07  145.860  403.583   15.952  418.219   15.239 -14.63541 22.06158 
1 1 1    9   16   15 o  601.054   14.714  4150.59  202.743  4098.02  287.358  4202.70  286.092  596.141   21.060  603.777   20.700 -7.636108 29.52993 
1 1 1    9   16   16 o  182.115   7.3393  381.015   30.578  359.882   43.377  401.890   43.112  176.744   10.757  186.863   10.102 -10.11830 14.75632 
1 1 1    9   16   17 o  123.707   9.7286  176.719   27.368  176.719   27.368   0.0000   0.0000  123.707   9.7286  ?   ?  0.000000 9.728580 
1 1 1    9   16   18 o  345.133   13.866  1371.68  109.488  1371.68  109.488   0.0000   0.0000  345.133   13.866  ?   ?  0.000000 13.86644 
1 1 1    9   16   19 o  726.855   24.642  6132.25  410.005  6132.25  410.005   0.0000   0.0000  726.855   24.642  ?   ?  0.000000 24.64171 
1 1 1    9   16   20 o   95.234   8.9233  105.054   19.254  105.054   19.254   0.0000   0.0000   95.234   8.9233  ?   ?  0.000000 8.923327 
1 1 1    9   16   21 o  338.703   13.413  1323.42  103.939  1323.42  103.939   0.0000   0.0000  338.703   13.413  ?   ?  0.000000 13.41283 
1 1 1    9   16   22 o  414.961   10.908  1982.57  103.678  1846.60  144.057  2128.67  149.331  399.490   15.761  429.096   15.205 -29.60599 21.89966 
1 1 1    9   16   23 o  337.391   9.4319  1310.09   72.879  1221.10   99.892  1411.38  106.566  325.035   13.435  349.506   13.325 -24.47089 18.92217 
1 1 1    9   16   24 o  282.575   8.6046  918.959   55.675  948.514   75.265  883.245   82.736  286.640   11.477  276.285   13.100 10.35559 17.41666 
1 1 1    9   16   25 o  140.801   6.4485  228.166   20.759  214.046   26.920  248.879   32.605  136.135   8.6712  146.700   9.7507 -10.56522 13.04854 
1 1 1    9   16   26 o  205.752   9.5880  488.660   45.100  488.660   45.100   0.0000   0.0000  205.752   9.5880  ?   ?  0.000000 9.587952 
1 1 1    9   16   27 o  159.549   8.6351  293.932   31.466  293.932   31.466   0.0000   0.0000  159.549   8.6351  ?   ?  0.000000 8.635130 
1 1 1    9   16   28 o  317.778   12.293  1171.16   89.381  1171.16   89.381   0.0000   0.0000  317.778   12.293  ?   ?  0.000000 12.29262 
1 1 1    9   16   30 o  234.602   10.246  637.644   54.972  637.644   54.972   0.0000   0.0000  234.602   10.246  ?   ?  0.000000 10.24620 
1 1 1    9   16   31 o   62.342   7.8087   45.486   10.916   45.486   10.916   0.0000   0.0000   62.342   7.8087  ?   ?  0.000000 7.808667 
1 1 1    9   16   32 o   48.036   8.0191   27.323   8.5195   27.323   8.5195   0.0000   0.0000   48.036   8.0191  ?   ?  0.000000 8.019064 
1 1 1    9   16   33 o  218.501   7.3486  551.134   36.757  485.661   47.917  644.750   57.297  204.401   10.259  235.462   10.642 -31.06137 14.78177 
1 1 1    9   16   34 o  257.282   8.2364  765.924   48.516  786.218   63.993  738.491   74.402  259.812   10.768  250.885   12.980 8.926743 16.86504 
1 1 1    9   16   35 o  122.177   6.5927  172.644   18.397  186.513   23.365  150.020   29.842  126.726   8.0847  112.742   11.717 13.98376 14.23555 
1 1 1    9   16   36 o   68.325   6.8223   54.454   10.543   54.074   13.504   55.046   16.872   67.671   8.9223   67.729   11.262 -0.5819702E-01 14.36808 
1 1 1    9   16   37 o  164.935   9.0561  318.048   34.110  318.048   34.110   0.0000   0.0000  164.935   9.0561  ?   ?  0.000000 9.056098 
1 1 1    9   16   38 o  170.051   11.593  344.464   44.921   0.0000   0.0000  344.464   44.921  ?   ?   170.051   11.593 0.000000 11.59260 
1 1 1    9   16   39 o   98.360   11.382  116.765   25.191   0.0000   0.0000  116.765   25.191  ?   ?    98.360   11.382 0.000000 11.38175 
1 1 1    9   16   40 o   40.329   12.505   19.876   12.757   0.0000   0.0000   19.876   12.757  ?   ?    40.329   12.505 0.000000 12.50494 
1 1 1    9   16   41 o   68.413   6.9805   55.350   10.794   58.201   13.404   50.091   18.207   69.642   8.5768   62.754   13.081 6.888248 15.64198 
1 1 1    9   16   42 o   90.623   6.7449   96.890   13.912   88.489   17.393  111.811   23.179   85.642   8.9932   95.380   10.790 -9.737946 14.04658 
1 1 1    9   16   43 o   75.874   6.8708   68.417   11.822   63.900   14.794   76.396   19.663   72.344   9.1226   77.987   11.330 -5.642075 14.54591 
1 1 1    9   16   44 o   49.328   7.8370   29.714   8.5661   42.220   10.658   6.8918   14.397   58.863   8.1137   31.095   12.719 27.76869 15.08631 
1 1 1    9   16   45 o   62.067   9.4292   47.994   12.995   47.994   12.995   0.0000   0.0000   62.067   9.4292  ?   ?  0.000000 9.429202 
1 1 1    9   17    0 o  671.399   22.851  5196.50  351.203  5196.50  351.203   0.0000   0.0000  671.399   22.851  ?   ?  0.000000 22.85138 
1 1 1    9   17    1 o  498.930   17.857  2864.79  203.910  2864.79  203.910   0.0000   0.0000  498.930   17.857  ?   ?  0.000000 17.85665 
1 1 1    9   17    2 o  945.425   21.979 10287.63  476.354 10287.63  476.354   0.0000   0.0000  945.425   21.979  ?   ?  0.000000 21.97879 
1 1 1    9   17    3 o  448.573   11.406  2310.44  117.193  2310.44  117.193   0.0000   0.0000  448.573   11.406  ?   ?  0.000000 11.40573 
1 1 1    9   17    5 o  310.117   8.8527  1103.97   62.872  1103.97   62.872   0.0000   0.0000  310.117   8.8527  ?   ?  0.000000 8.852675 
1 1 1    9   17    6 o  244.948   7.9455  688.820   44.557  688.820   44.557   0.0000   0.0000  244.948   7.9455  ?   ?  0.000000 7.945501 
1 1 1    9   17    7 o   78.669   6.2799   71.413   11.231   71.413   11.231   0.0000   0.0000   78.669   6.2799  ?   ?  0.000000 6.279850 
1 1 1    9   17    8 o  252.804   8.1271  733.719   47.038  733.719   47.038   0.0000   0.0000  252.804   8.1271  ?   ?  0.000000 8.127065 
1 1 1    9   17    9 o  290.247   12.019  968.493   79.796  968.493   79.796   0.0000   0.0000  290.247   12.019  ?   ?  0.000000 12.01861 
1 1 1    9   17   11 o  323.690   13.033  1204.81   96.515   0.0000   0.0000  1204.81   96.515  ?   ?   323.690   13.033 0.000000 13.03338 
1 1 1    9   17   12 o  210.768   7.5785  510.136   36.558  510.732   52.711  509.584   50.746  210.679   10.952  210.471   10.551 0.2082977 15.20738 
1 1 1    9   17   13 o  394.814   10.666  1790.14   96.452  1672.00  137.635  1904.15  135.205  381.108   15.788  406.877   14.519 -25.76926 21.44872 
1 1 1    9   17   14 o  531.576   13.278  3245.42  161.802  3214.53  229.963  3275.71  227.698  528.145   19.025  533.208   18.657 -5.062927 26.64596 
1 1 1    9   17   15 o  356.187   9.9897  1457.17   81.489  1442.93  116.266  1470.92  114.247  354.056   14.354  357.518   13.966 -3.462341 20.02765 
1 1 1    9   17   16 o  196.659   7.5376  444.306   33.919  464.943   48.401  424.390   47.547  200.970   10.543  191.955   10.849 9.015167 15.12778 
1 1 1    9   17   17 o  544.244   19.322  3420.03  240.692  3420.03  240.692   0.0000   0.0000  544.244   19.322  ?   ?  0.000000 19.32226 
1 1 1    9   17   18 o  819.406   27.646  7818.52  518.578  7818.52  518.578   0.0000   0.0000  819.406   27.646  ?   ?  0.000000 27.64636 
1 1 1    9   17   19 o  170.591   10.098  335.514   39.315  335.514   39.315   0.0000   0.0000  170.591   10.098  ?   ?  0.000000 10.09826 
1 1 1    9   17   20 o  213.512   7.6870  524.050   37.564  532.952   52.134  514.439   54.171  215.041   10.608  211.194   11.229 3.847427 15.44772 
1 1 1    9   17   21 o  359.227   9.9996  1484.97   82.268  1457.54  114.555  1514.19  118.219  355.200   14.096  362.012   14.273 -6.812408 20.06062 
1 1 1    9   17   22 o  260.264   8.2599  779.145   49.220  713.158   67.589  853.645   71.817  248.509   11.899  271.993   11.544 -23.48421 16.57844 
1 1 1    9   17   23 o  105.851   6.3429  129.104   15.321  106.620   20.220  159.413   23.477   95.825   9.3225  117.416   8.7856 -21.59181 12.81000 
1 1 1    9   17   24 o  110.579   6.3094  140.875   15.928  138.041   20.754  144.938   24.845  109.245   8.3502  111.773   9.7951 -2.527657 12.87127 
1 1 1    9   17   25 o  266.713   8.1922  819.013   50.030  787.782   67.009  858.349   75.204  261.063   11.223  272.350   12.075 -11.28622 16.48524 
1 1 1    9   17   26 o   57.969   6.0347   39.014   7.9022   34.813   9.9645   46.133   12.972   54.396   8.2492   62.610   9.3216 -8.214230 12.44754 
1 1 1    9   17   27 o  340.884   9.6115  1341.20   75.035  1381.00  101.091  1292.37  111.973  344.990   12.804  333.075   14.701 11.91498 19.49533 
1 1 1    9   17   28 o  129.729   10.350  195.652   30.526   0.0000   0.0000  195.652   30.526  ?   ?   129.729   10.350 0.000000 10.35006 
1 1 1    9   17   29 o  275.860   8.3820  878.137   52.946  867.624   70.300  891.916   80.482  273.474   11.237  276.821   12.716 -3.346802 16.97015 
1 1 1    9   17   30 o   86.323   6.1150   86.128   12.023   92.306   15.160   75.655   19.737   89.205   7.4822   80.073   11.046 9.131599 13.34170 
1 1 1    9   17   31 o   81.594   6.0577   77.000   11.250   60.176   13.895  109.021   19.169   71.693   8.6273   96.784   8.7336 -25.09068 12.27625 
1 1 1    9   17   32 o  151.918   6.5922  266.259   22.904  243.540   29.075  303.415   37.182  144.907   8.7938  161.518   10.092 -16.61084 13.38607 
1 1 1    9   17   33 o  112.618   8.0972  147.256   20.765  147.256   20.765   0.0000   0.0000  112.618   8.0972  ?   ?  0.000000 8.097169 
1 1 1    9   17   34 o  109.326   8.2248  138.989   20.462  138.989   20.462   0.0000   0.0000  109.326   8.2248  ?   ?  0.000000 8.224839 
1 1 1    9   17   35 o  199.935   9.6453  465.977   44.078  465.977   44.078   0.0000   0.0000  199.935   9.6453  ?   ?  0.000000 9.645341 
1 1 1    9   17   36 o   87.398   8.3489   89.484   16.524   89.484   16.524   0.0000   0.0000   87.398   8.3489  ?   ?  0.000000 8.348880 
1 1 1    9   17   37 o  118.815   6.7099  164.026   18.202  180.819   23.222  137.270   29.312  124.366   8.1906  106.974   12.169 17.39170 14.66859 
1 1 1    9   17   38 o   38.588   8.4321   18.071   7.2501   27.381   9.4234   4.5669   11.350   47.589   8.9666   28.140   11.373 19.44884 14.48239 
1 1 1    9   17   39 o   42.041   7.5556   21.254   7.0141   20.642   9.0035   22.200   11.187   40.976   9.7305   42.329   11.313 -1.352203 14.92165 
1 1 1    9   17   40 o   41.015   7.8866   20.399   7.1461   23.151   9.1391   16.068   11.463   43.362   9.4605   36.695   11.912 6.666527 15.21204 
1 1 1    9   17   41 o   49.855   7.4642   29.847   8.2688   36.191   10.520   19.594   13.374   54.597   8.6971   39.905   12.860 14.69203 15.52462 
1 1 1    9   17   42 o   26.406   10.011   6.4731   8.3329   0.0000   0.0000   6.4731   8.3329  ?   ?    26.406   10.011 0.000000 10.01059 
1 1 1    9   18    0 o  668.624   16.064  5136.92  246.225  5136.92  246.225   0.0000   0.0000  668.624   16.064  ?   ?  0.000000 16.06390 
1 1 1    9   18    1 o  500.807   17.920  2887.12  205.400  2887.12  205.400   0.0000   0.0000  500.807   17.920  ?   ?  0.000000 17.91973 
1 1 1    9   18    2 o  160.960   9.9511  298.368   36.539  298.368   36.539   0.0000   0.0000  160.960   9.9511  ?   ?  0.000000 9.951145 
1 1 1    9   18    4 o  660.128   15.711  5006.15  237.763  5006.15  237.763   0.0000   0.0000  660.128   15.711  ?   ?  0.000000 15.71147 
1 1 1    9   18    5 o  550.969   13.528  3485.38  170.873  3485.38  170.873   0.0000   0.0000  550.969   13.528  ?   ?  0.000000 13.52842 
1 1 1    9   18    6 o  389.815   10.613  1744.84   94.754  1744.84   94.754   0.0000   0.0000  389.815   10.613  ?   ?  0.000000 10.61314 
1 1 1    9   18    7 o  138.933   6.6905  221.853   21.246  221.853   21.246   0.0000   0.0000  138.933   6.6905  ?   ?  0.000000 6.690489 
1 1 1    9   18    8 o  403.055   10.857  1865.51  100.223  1865.51  100.223   0.0000   0.0000  403.055   10.857  ?   ?  0.000000 10.85672 
1 1 1    9   18    9 o  389.565   14.499  1745.49  129.256  1745.49  129.256   0.0000   0.0000  389.565   14.499  ?   ?  0.000000 14.49874 
1 1 1    9   18   10 o  506.534   17.783  2953.95  206.171  2953.95  206.171   0.0000   0.0000  506.534   17.783  ?   ?  0.000000 17.78257 
1 1 1    9   18   11 o  659.071   22.293  5010.76  336.335  5010.76  336.335   0.0000   0.0000  659.071   22.293  ?   ?  0.000000 22.29288 
1 1 1    9   18   12 o  284.341   8.4805  928.294   55.217  928.294   55.217   0.0000   0.0000  284.341   8.4805  ?   ?  0.000000 8.480477 
1 1 1    9   18   13 o  630.881   21.836  4594.17  315.327  4594.17  315.327   0.0000   0.0000  630.881   21.836  ?   ?  0.000000 21.83583 
1 1 1    9   18   14 o  248.092   11.786  708.395   66.842  708.395   66.842   0.0000   0.0000  248.092   11.786  ?   ?  0.000000 11.78643 
1 1 1    9   18   15 o  332.387   9.5590  1269.14   72.762  1231.68  104.151  1304.86  101.695  327.034   13.924  336.704   13.201 -9.669983 19.18688 
1 1 1    9   18   16 o  253.131   8.2946  736.105   48.068  721.732   69.054  749.616   66.951  250.328   12.069  255.187   11.474 -4.858475 16.65256 
1 1 1    9   18   17 o  157.925   10.195  287.659   36.713  287.659   36.713   0.0000   0.0000  157.925   10.195  ?   ?  0.000000 10.19508 
1 1 1    9   18   18 o  443.314   16.557  2270.50  167.966  2270.50  167.966   0.0000   0.0000  443.314   16.557  ?   ?  0.000000 16.55674 
1 1 1    9   18   19 o  393.908   15.201  1792.58  137.008  1792.58  137.008   0.0000   0.0000  393.908   15.201  ?   ?  0.000000 15.20088 
1 1 1    9   18   20 o  181.235   7.2963  377.744   30.252  386.302   42.061  368.572   43.544  183.009   10.064  178.676   10.679 4.333481 14.67440 
1 1 1    9   18   21 o  316.365   9.2421  1151.81   66.956  1076.80   93.203  1231.82   96.252  305.210   13.353  326.571   12.882 -21.36130 18.55408 
1 1 1    9   18   22 o  390.231   10.577  1754.92   94.532  1737.20  131.532  1773.86  135.953  387.245   14.844  391.219   15.188 -3.974304 21.23712 
1 1 1    9   18   23 o  210.903   10.286  513.591   49.583  513.591   49.583   0.0000   0.0000  210.903   10.286  ?   ?  0.000000 10.28638 
1 1 1    9   18   24 o   55.009   6.1216   35.180   7.5891   17.549   9.7505   62.274   12.087   38.453   10.681   73.248   7.2953 -34.79428 12.93438 
1 1 1    9   18   26 o  202.127   7.2040  470.480   33.327  457.152   43.578  489.257   51.726  198.883   9.5864  205.496   11.020 -6.613419 14.60647 
1 1 1    9   18   28 o  255.028   8.0064  750.115   46.750  728.576   61.670  779.217   71.684  250.714   10.755  258.915   12.111 -8.201706 16.19693 
1 1 1    9   18   29 o  141.433   10.585  232.820   34.070   0.0000   0.0000  232.820   34.070  ?   ?   141.433   10.585 0.000000 10.58481 
1 1 1    9   18   30 o  229.328   7.6418  606.854   40.118  584.242   52.463  638.700   62.259  224.419   10.224  234.262   11.629 -9.843475 15.48483 
1 1 1    9   18   31 o  255.981   7.9569  756.764   46.636  686.228   61.131  854.971   72.133  242.907   11.007  270.961   11.640 -28.05321 16.01960 
1 1 1    9   18   32 o  181.926   9.1076  383.944   37.863  383.944   37.863   0.0000   0.0000  181.926   9.1076  ?   ?  0.000000 9.107553 
1 1 1    9   18   33 o  238.377   10.432  661.695   56.868  661.695   56.868   0.0000   0.0000  238.377   10.432  ?   ?  0.000000 10.43167 
1 1 1    9   18   34 o  206.815   9.7692  498.263   46.186  498.263   46.186   0.0000   0.0000  206.815   9.7692  ?   ?  0.000000 9.769178 
1 1 1    9   18   35 o  198.660   7.5690  457.571   34.407  499.029   44.466  395.707   54.318  206.847   9.4019  182.657   13.058 24.19054 16.09078 
1 1 1    9   18   36 o   35.813   9.6224   15.506   8.0677   15.506   8.0677   0.0000   0.0000   35.813   9.6224  ?   ?  0.000000 9.622416 
1 1 1    9   18   37 f  114.584   11.115  156.762   28.831   0.0000   0.0000  156.762   28.831  ?   ?   114.584   11.115 0.000000 11.11535 
1 1 1    9   18   38 o   71.933   11.641   63.252   18.541   0.0000   0.0000   63.252   18.541  ?   ?    71.933   11.641 0.000000 11.64117 
1 1 1    9   18   39 o   28.577   8.9884   9.5897   6.5663   9.5897   6.5663   0.0000   0.0000   28.577   8.9884  ?   ?  0.000000 8.988353 
1 1 1    9   18   40 o  110.629   8.7294  145.944   21.959  145.944   21.959   0.0000   0.0000  110.629   8.7294  ?   ?  0.000000 8.729387 
1 1 1    9   18   41 o  124.942   9.0197  187.505   25.661  187.505   25.661   0.0000   0.0000  124.942   9.0197  ?   ?  0.000000 9.019718 
1 1 1    9   18   42 o   36.201   12.607   15.568   12.830   0.0000   0.0000   15.568   12.830  ?   ?    36.201   12.607 0.000000 12.60689 
1 1 1    9   18   44 o   12.119   5.6693  -3.7091   3.9238  -3.7091   3.9238   0.0000   0.0000   12.119   5.6693  ?   ?  0.000000 5.669296 
1 1 1    9   19    0 o  858.136   20.477  8478.64  402.839  8478.64  402.839   0.0000   0.0000  858.136   20.477  ?   ?  0.000000 20.47748 
1 1 1    9   19    1 o  512.338   12.875  3015.84  151.095  3015.84  151.095   0.0000   0.0000  512.338   12.875  ?   ?  0.000000 12.87474 
1 1 1    9   19    3 o  162.433   10.072  303.899   37.319  303.899   37.319   0.0000   0.0000  162.433   10.072  ?   ?  0.000000 10.07168 
1 1 1    9   19    4 o  796.123   18.520  7290.31  337.998  7290.31  337.998   0.0000   0.0000  796.123   18.520  ?   ?  0.000000 18.51974 
1 1 1    9   19    5 o  356.742   10.037  1461.40   82.004  1461.40   82.004   0.0000   0.0000  356.742   10.037  ?   ?  0.000000 10.03717 
1 1 1    9   19    6 o  433.591   11.240  2159.17  111.634  2159.17  111.634   0.0000   0.0000  433.591   11.240  ?   ?  0.000000 11.24047 
1 1 1    9   19    7 o  559.307   14.227  3595.59  182.266  3595.59  182.266   0.0000   0.0000  559.307   14.227  ?   ?  0.000000 14.22683 
1 1 1    9   19    8 o  466.449   11.902  2499.31  127.162  2499.31  127.162   0.0000   0.0000  466.449   11.902  ?   ?  0.000000 11.90172 
1 1 1    9   19    9 o  715.310   16.864  5883.48  276.536  5883.48  276.536   0.0000   0.0000  715.310   16.864  ?   ?  0.000000 16.86392 
1 1 1    9   19   10 o  607.590   15.039  4242.70  209.471  4242.70  209.471   0.0000   0.0000  607.590   15.039  ?   ?  0.000000 15.03885 
1 1 1    9   19   11 o  530.051   18.437  3237.89  223.689  3237.89  223.689   0.0000   0.0000  530.051   18.437  ?   ?  0.000000 18.43701 
1 1 1    9   19   12 o  376.239   14.153  1629.19  121.851  1629.19  121.851   0.0000   0.0000  376.239   14.153  ?   ?  0.000000 14.15280 
1 1 1    9   19   13 o  1043.57   24.250 12590.45  580.148 12590.45  580.148   0.0000   0.0000  1043.57   24.250  ?   ?  0.000000 24.25024 
1 1 1    9   19   14 o  193.952   7.2847  432.162   32.332  432.162   32.332   0.0000   0.0000  193.952   7.2847  ?   ?  0.000000 7.284705 
1 1 1    9   19   15 o  269.528   8.5450  834.645   52.731  834.645   52.731   0.0000   0.0000  269.528   8.5450  ?   ?  0.000000 8.545045 
1 1 1    9   19   16 o  408.118   15.693  1922.15  146.552  1922.15  146.552   0.0000   0.0000  408.118   15.693  ?   ?  0.000000 15.69340 
1 1 1    9   19   17 o  351.918   14.245  1429.12  114.689  1429.12  114.689   0.0000   0.0000  351.918   14.245  ?   ?  0.000000 14.24550 
1 1 1    9   19   18 o  321.911   13.445  1196.08   99.000  1196.08   99.000   0.0000   0.0000  321.911   13.445  ?   ?  0.000000 13.44483 
1 1 1    9   19   20 o  586.215   14.456  3970.10  194.269  3898.55  274.656  4041.73  274.819  578.154   20.756  588.865   20.389 -10.71063 29.09505 
1 1 1    9   19   21 o  229.051   7.8692  603.649   41.259  616.013   57.715  590.726   59.004  230.985   10.930  226.108   11.420 4.877014 15.80820 
1 1 1    9   19   22 o  214.833   7.6076  531.137   37.408  488.777   51.786  577.357   54.094  205.615   11.027  223.591   10.584 -17.97594 15.28413 
1 1 1    9   19   23 o   60.730   6.3024   42.815   8.6468   21.015   11.515   71.003   13.094   42.030   11.581   78.248   7.3868 -36.21867 13.73636 
1 1 1    9   19   24 o  430.594   15.735  2158.41  155.058  2158.41  155.058   0.0000   0.0000  430.594   15.735  ?   ?  0.000000 15.73471 
1 1 1    9   19   25 o   59.127   6.1685   40.605   8.2383   47.403   10.570   30.084   13.149   63.777   7.3646   50.020   11.680 13.75717 13.80796 
1 1 1    9   19   26 o  189.389   11.058  416.166   47.799   0.0000   0.0000  416.166   47.799  ?   ?   189.389   11.058 0.000000 11.05761 
1 1 1    9   19   27 o  130.585   6.2921  196.538   18.781  185.617   23.934  214.035   30.296  126.636   8.2900  135.777   9.7992 -9.141060 12.83546 
1 1 1    9   19   28 f   22.119   8.1193   4.4849   5.3948   0.0000   0.0000   4.4849   5.3948  ?   ?    22.119   8.1193 0.000000 8.119296 
1 1 1    9   19   38 o   65.321   12.107   52.879   17.462   0.0000   0.0000   52.879   17.462  ?   ?    65.321   12.107 0.000000 12.10730 
1 1 1    9   19   41 f   18.162   8.1694  -2.9952   7.1245   0.0000   0.0000  -2.9952   7.1245  ?   ?    18.162   8.1694 0.000000 8.169403 
1 1 1    9   20    0 o  702.957   16.588  5683.24  267.315  5683.24  267.315   0.0000   0.0000  702.957   16.588  ?   ?  0.000000 16.58808 
1 1 1    9   20    1 o  434.426   15.586  2172.29  154.968  2172.29  154.968   0.0000   0.0000  434.426   15.586  ?   ?  0.000000 15.58593 
1 1 1    9   20    2 o  270.168   12.058  839.732   74.494  839.732   74.494   0.0000   0.0000  270.168   12.058  ?   ?  0.000000 12.05817 
1 1 1    9   20    3 o  372.710   14.523  1598.58  123.847  1598.58  123.847   0.0000   0.0000  372.710   14.523  ?   ?  0.000000 14.52274 
1 1 1    9   20    4 o  418.395   15.743  2015.15  150.733  2015.15  150.733   0.0000   0.0000  418.395   15.743  ?   ?  0.000000 15.74336 
1 1 1    9   20    5 o  444.076   11.149  2265.12  113.412  2265.12  113.412   0.0000   0.0000  444.076   11.149  ?   ?  0.000000 11.14922 
1 1 1    9   20    6 o  343.376   9.2697  1353.85   72.901  1353.85   72.901   0.0000   0.0000  343.376   9.2697  ?   ?  0.000000 9.269656 
1 1 1    9   20    7 o  744.351   17.928  6375.77  305.925  6375.77  305.925   0.0000   0.0000  744.351   17.928  ?   ?  0.000000 17.92825 
1 1 1    9   20    8 o  519.298   12.649  3097.30  150.582  3097.30  150.582   0.0000   0.0000  519.298   12.649  ?   ?  0.000000 12.64906 
1 1 1    9   20    9 o  211.754   7.2659  514.930   35.219  514.930   35.219   0.0000   0.0000  211.754   7.2659  ?   ?  0.000000 7.265887 
1 1 1    9   20   10 o  295.710   8.7409  1004.26   59.190  1004.26   59.190   0.0000   0.0000  295.710   8.7409  ?   ?  0.000000 8.740919 
1 1 1    9   20   11 o  1035.93   23.990 12407.09  569.708 12407.09  569.708   0.0000   0.0000  1035.93   23.990  ?   ?  0.000000 23.98962 
1 1 1    9   20   12 o  666.383   22.484  5137.87  342.991  5137.87  342.991   0.0000   0.0000  666.383   22.484  ?   ?  0.000000 22.48441 
1 1 1    9   20   13 o  482.280   17.055  2683.49  188.263  2683.49  188.263   0.0000   0.0000  482.280   17.055  ?   ?  0.000000 17.05500 
1 1 1    9   20   14 o  582.083   14.322  3900.17  191.111  3900.17  191.111   0.0000   0.0000  582.083   14.322  ?   ?  0.000000 14.32196 
1 1 1    9   20   15 o  114.404   6.4582  150.645   16.869  150.645   16.869   0.0000   0.0000  114.404   6.4582  ?   ?  0.000000 6.458213 
1 1 1    9   20   16 o  442.283   11.633  2251.93  117.850  2251.93  117.850   0.0000   0.0000  442.283   11.633  ?   ?  0.000000 11.63336 
1 1 1    9   20   17 o  581.389   14.679  3902.53  195.487  3902.53  195.487   0.0000   0.0000  581.389   14.679  ?   ?  0.000000 14.67911 
1 1 1    9   20   18 o  390.875   10.542  1759.28   94.372  1759.28   94.372   0.0000   0.0000  390.875   10.542  ?   ?  0.000000 10.54152 
1 1 1    9   20   19 o  275.367   12.411  876.135   78.148  876.135   78.148   0.0000   0.0000  275.367   12.411  ?   ?  0.000000 12.41146 
1 1 1    9   20   20 o  269.775   12.230  841.346   75.442  841.346   75.442   0.0000   0.0000  269.775   12.230  ?   ?  0.000000 12.23042 
1 1 1    9   20   21 o  173.721   10.086  348.784   39.994  348.784   39.994   0.0000   0.0000  173.721   10.086  ?   ?  0.000000 10.08604 
1 1 1    9   20   22 o  125.159   9.2203  181.331   26.269  181.331   26.269   0.0000   0.0000  125.159   9.2203  ?   ?  0.000000 9.220274 
1 1 1    9   20   24 o   69.125   8.2269   55.779   12.781   55.779   12.781   0.0000   0.0000   69.125   8.2269  ?   ?  0.000000 8.226913 
1 1 1    9   21    0 o  367.477   13.747  1554.33  115.600  1554.33  115.600   0.0000   0.0000  367.477   13.747  ?   ?  0.000000 13.74659 
1 1 1    9   21    1 o  339.821   13.710  1329.36  106.586  1329.36  106.586   0.0000   0.0000  339.821   13.710  ?   ?  0.000000 13.71014 
1 1 1    9   21    2 o  146.550   6.7066  246.844   22.471  246.844   22.471   0.0000   0.0000  146.550   6.7066  ?   ?  0.000000 6.706560 
1 1 1    9   21    3 o   44.495   7.9766   23.404   7.8373   23.404   7.8373   0.0000   0.0000   44.495   7.9766  ?   ?  0.000000 7.976562 
1 1 1    9   21    4 o  465.382   17.044  2495.89  181.531  2495.89  181.531   0.0000   0.0000  465.382   17.044  ?   ?  0.000000 17.04416 
1 1 1    9   21    5 o  310.353   13.060  1108.64   92.709  1108.64   92.709   0.0000   0.0000  310.353   13.060  ?   ?  0.000000 13.05990 
1 1 1    9   21    6 o  233.996   11.447  630.286   61.217  630.286   61.217   0.0000   0.0000  233.996   11.447  ?   ?  0.000000 11.44680 
1 1 1    9   21    7 o  428.672   11.192  2111.63  109.892  2111.63  109.892   0.0000   0.0000  428.672   11.192  ?   ?  0.000000 11.19213 
1 1 1    9   21    8 f  462.475   11.715  2458.32  124.105  2458.32  124.105   0.0000   0.0000  462.475   11.715  ?   ?  0.000000 11.71525 
1 1 1    9   21    9 o  408.784   10.811  1920.37  101.227  1920.37  101.227   0.0000   0.0000  408.784   10.811  ?   ?  0.000000 10.81148 
1 1 1    9   21   10 o  709.937   16.954  5805.99  275.924  5805.99  275.924   0.0000   0.0000  709.937   16.954  ?   ?  0.000000 16.95393 
1 1 1    9   21   11 o  232.585   7.8103  621.473   41.584  621.473   41.584   0.0000   0.0000  232.585   7.8103  ?   ?  0.000000 7.810251 
1 1 1    9   21   12 o  1143.30   26.313 15200.79  689.658 15200.79  689.658   0.0000   0.0000  1143.30   26.313  ?   ?  0.000000 26.31325 
1 1 1    9   21   13 o  433.351   15.619  2167.63  154.913  2167.63  154.913   0.0000   0.0000  433.351   15.619  ?   ?  0.000000 15.61924 
1 1 1    9   21   15 o  142.431   6.6963  233.350   21.803  233.350   21.803   0.0000   0.0000  142.431   6.6963  ?   ?  0.000000 6.696323 
1 1 1    9   21   16 o  384.856   10.354  1704.97   91.265  1704.97   91.265   0.0000   0.0000  384.856   10.354  ?   ?  0.000000 10.35387 
1 1 1    9   21   17 o  425.540   11.093  2086.50  108.120  2086.50  108.120   0.0000   0.0000  425.540   11.093  ?   ?  0.000000 11.09270 
1 1 1    9   21   18 o  271.883   8.3920  850.549   52.243  850.549   52.243   0.0000   0.0000  271.883   8.3920  ?   ?  0.000000 8.392032 
1 1 1    9   21   19 o  287.513   8.5672  951.515   56.404  951.515   56.404   0.0000   0.0000  287.513   8.5672  ?   ?  0.000000 8.567240 
1 1 1    9   21   20 o   70.856   9.8285   58.915   15.535   58.915   15.535   0.0000   0.0000   70.856   9.8285  ?   ?  0.000000 9.828456 
1 1 1    9   21   21 o  467.694   17.283  2551.60  184.979  2551.60  184.979   0.0000   0.0000  467.694   17.283  ?   ?  0.000000 17.28261 
1 1 1    9   21   22 o  136.731   6.4246  215.290   20.082  215.290   20.082   0.0000   0.0000  136.731   6.4246  ?   ?  0.000000 6.424646 
1 1 1    9   21   23 o   71.808   5.8755   59.633   9.5875   59.633   9.5875   0.0000   0.0000   71.808   5.8755  ?   ?  0.000000 5.875482 
1 1 1    9   22    1 o  488.751   17.135  2755.62  191.687  2755.62  191.687   0.0000   0.0000  488.751   17.135  ?   ?  0.000000 17.13479 
1 1 1    9   22    2 o  252.449   8.0735  732.067   46.664  732.067   46.664   0.0000   0.0000  252.449   8.0735  ?   ?  0.000000 8.073534 
1 1 1    9   22    3 o  407.712   10.806  1910.52  100.910  1910.52  100.910   0.0000   0.0000  407.712   10.806  ?   ?  0.000000 10.80595 
1 1 1    9   22    4 o  248.768   7.6768  710.741   43.727  710.741   43.727   0.0000   0.0000  248.768   7.6768  ?   ?  0.000000 7.676780 
1 1 1    9   22    5 o  112.794   9.8382  147.179   25.185  147.179   25.185   0.0000   0.0000  112.794   9.8382  ?   ?  0.000000 9.838235 
1 1 1    9   22    6 o  259.260   11.991  774.062   71.072  774.062   71.072   0.0000   0.0000  259.260   11.991  ?   ?  0.000000 11.99061 
1 1 1    9   22    7 o  160.925   10.556  298.722   38.727  298.722   38.727   0.0000   0.0000  160.925   10.556  ?   ?  0.000000 10.55589 
1 1 1    9   22    8 o  412.812   10.895  1959.21  103.019  1959.21  103.019   0.0000   0.0000  412.812   10.895  ?   ?  0.000000 10.89542 
1 1 1    9   22    9 o  569.185   14.006  3728.64  182.759  3728.64  182.759   0.0000   0.0000  569.185   14.006  ?   ?  0.000000 14.00636 
1 1 1    9   22   10 o  272.299   8.4416  852.073   52.632  852.073   52.632   0.0000   0.0000  272.299   8.4416  ?   ?  0.000000 8.441636 
1 1 1    9   22   11 o  599.025   14.410  4134.05  197.888  4134.05  197.888   0.0000   0.0000  599.025   14.410  ?   ?  0.000000 14.41035 
1 1 1    9   22   12 o  345.674   9.5455  1374.05   75.569  1374.05   75.569   0.0000   0.0000  345.674   9.5455  ?   ?  0.000000 9.545453 
1 1 1    9   22   13 o  264.683   8.2998  805.444   50.299  805.444   50.299   0.0000   0.0000  264.683   8.2998  ?   ?  0.000000 8.299838 
1 1 1    9   22   14 o  146.004   8.7580  245.832   29.179  245.832   29.179   0.0000   0.0000  146.004   8.7580  ?   ?  0.000000 8.757983 
1 1 1    9   22   15 o  469.323   12.050  2539.65  129.543  2539.65  129.543   0.0000   0.0000  469.323   12.050  ?   ?  0.000000 12.05046 
1 1 1    9   22   16 o  348.091   9.6895  1395.13   77.245  1395.13   77.245   0.0000   0.0000  348.091   9.6895  ?   ?  0.000000 9.689528 
1 1 1    9   22   17 o   47.608   6.7492   26.547   7.1597   26.547   7.1597   0.0000   0.0000   47.608   6.7492  ?   ?  0.000000 6.749168 
1 1 1    9   22   18 o  433.574   11.114  2168.98  110.374  2168.98  110.374   0.0000   0.0000  433.574   11.114  ?   ?  0.000000 11.11382 
1 1 1    9   22   19 o  193.700   7.1397  431.794   31.649  431.794   31.649   0.0000   0.0000  193.700   7.1397  ?   ?  0.000000 7.139686 
1 1 1    9   22   20 o  504.821   18.529  2981.94  214.067  2981.94  214.067   0.0000   0.0000  504.821   18.529  ?   ?  0.000000 18.52890 
1 1 1    9   22   21 o  232.477   11.498  626.029   61.090  626.029   61.090   0.0000   0.0000  232.477   11.498  ?   ?  0.000000 11.49840 
1 1 1    9   22   22 o  201.041   7.0881  465.436   32.616  465.436   32.616   0.0000   0.0000  201.041   7.0881  ?   ?  0.000000 7.088144 
1 1 1    9   23    0 o  336.009   9.2363  1297.68   71.078  1254.09   98.737  1344.57  102.403  329.851   13.084  341.559   13.102 -11.70731 18.51632 
1 1 1    9   23    1 o  261.075   11.048  784.835   65.976  784.835   65.976   0.0000   0.0000  261.075   11.048  ?   ?  0.000000 11.04848 
1 1 1    9   23    2 o  711.470   23.877  5882.41  388.884  5882.41  388.884   0.0000   0.0000  711.470   23.877  ?   ?  0.000000 23.87705 
1 1 1    9   23    3 o  308.396   9.0305  1093.05   63.775  1093.05   63.775   0.0000   0.0000  308.396   9.0305  ?   ?  0.000000 9.030478 
1 1 1    9   23    4 o  387.764   10.524  1728.99   93.461  1728.99   93.461   0.0000   0.0000  387.764   10.524  ?   ?  0.000000 10.52367 
1 1 1    9   23    5 o  164.567   6.9384  311.315   26.117  311.315   26.117   0.0000   0.0000  164.567   6.9384  ?   ?  0.000000 6.938352 
1 1 1    9   23    6 f  284.054   12.623  930.111   81.994  930.111   81.994   0.0000   0.0000  284.054   12.623  ?   ?  0.000000 12.62309 
1 1 1    9   23    7 o  374.003   14.798  1614.37  126.621  1614.37  126.621   0.0000   0.0000  374.003   14.798  ?   ?  0.000000 14.79752 
1 1 1    9   23    8 o  782.653   26.686  7157.33  478.102  7157.33  478.102   0.0000   0.0000  782.653   26.686  ?   ?  0.000000 26.68628 
1 1 1    9   23    9 o  139.026   6.8639  222.370   21.808  222.370   21.808   0.0000   0.0000  139.026   6.8639  ?   ?  0.000000 6.863922 
1 1 1    9   23   10 o  355.690   9.7519  1455.27   79.442  1455.27   79.442   0.0000   0.0000  355.690   9.7519  ?   ?  0.000000 9.751892 
1 1 1    9   23   11 o   70.298   6.5055   57.203   10.365   57.203   10.365   0.0000   0.0000   70.298   6.5055  ?   ?  0.000000 6.505491 
1 1 1    9   23   12 o  180.383   7.1321  374.187   29.434  374.187   29.434   0.0000   0.0000  180.383   7.1321  ?   ?  0.000000 7.132062 
1 1 1    9   23   13 o  325.602   9.2543  1220.00   69.006  1220.00   69.006   0.0000   0.0000  325.602   9.2543  ?   ?  0.000000 9.254318 
1 1 1    9   23   14 o  232.376   10.357  622.834   55.032  622.834   55.032   0.0000   0.0000  232.376   10.357  ?   ?  0.000000 10.35657 
1 1 1    9   23   15 o  358.012   13.504  1482.89  110.628  1482.89  110.628   0.0000   0.0000  358.012   13.504  ?   ?  0.000000 13.50354 
1 1 1    9   23   16 o  158.145   6.6462  287.772   24.041  287.772   24.041   0.0000   0.0000  158.145   6.6462  ?   ?  0.000000 6.646209 
1 1 1    9   23   17 o  224.259   7.6186  578.841   39.110  578.841   39.110   0.0000   0.0000  224.259   7.6186  ?   ?  0.000000 7.618559 
1 1 1    9   23   18 o  147.817   6.5946  251.552   22.291  251.552   22.291   0.0000   0.0000  147.817   6.5946  ?   ?  0.000000 6.594643 
1 1 1    9   23   19 o   29.471   7.3186   10.382   4.9218   10.382   4.9218   0.0000   0.0000   29.471   7.3186  ?   ?  0.000000 7.318550 
1 1 1    9   23   20 o  601.311   21.525  4273.03  296.232  4273.03  296.232   0.0000   0.0000  601.311   21.525  ?   ?  0.000000 21.52457 
1 1 1    9   23   24 o  130.706   9.1240  198.263   27.167  198.263   27.167   0.0000   0.0000  130.706   9.1240  ?   ?  0.000000 9.123958 
1 1 1    9   24    0 o  352.730   9.4945  1431.12   76.704  1315.98  106.627  1554.61  110.424  337.563   13.808  367.066   13.144 -29.50293 19.06358 
1 1 1    9   24    1 o  454.493   11.547  2378.71  120.207  2416.08  168.130  2339.62  171.930  457.065   16.071  449.603   16.710 7.461823 23.18423 
1 1 1    9   24    2 o  128.113   8.6356  189.394   25.214  189.394   25.214   0.0000   0.0000  128.113   8.6356  ?   ?  0.000000 8.635629 
1 1 1    9   24    3 o  243.232   7.7946  680.033   43.407  680.033   43.407   0.0000   0.0000  243.232   7.7946  ?   ?  0.000000 7.794648 
1 1 1    9   24    4 o  428.526   11.181  2114.04  109.741  2114.04  109.741   0.0000   0.0000  428.526   11.181  ?   ?  0.000000 11.18058 
1 1 1    9   24    5 o  843.278   19.966  8248.27  385.978  8248.27  385.978   0.0000   0.0000  843.278   19.966  ?   ?  0.000000 19.96609 
1 1 1    9   24    6 o  279.437   8.6007  897.905   55.030  897.905   55.030   0.0000   0.0000  279.437   8.6007  ?   ?  0.000000 8.600700 
1 1 1    9   24    7 o  585.412   20.716  3986.47  277.576  3986.47  277.576   0.0000   0.0000  585.412   20.716  ?   ?  0.000000 20.71597 
1 1 1    9   24    8 o  291.633   12.931  982.144   86.233  982.144   86.233   0.0000   0.0000  291.633   12.931  ?   ?  0.000000 12.93056 
1 1 1    9   24    9 o  338.404   14.049  1323.89  108.751  1323.89  108.751   0.0000   0.0000  338.404   14.049  ?   ?  0.000000 14.04894 
1 1 1    9   24   10 o   67.155   7.6616   52.473   11.584   52.473   11.584   0.0000   0.0000   67.155   7.6616  ?   ?  0.000000 7.661617 
1 1 1    9   24   11 o   79.867   6.3825   73.697   11.589   73.697   11.589   0.0000   0.0000   79.867   6.3825  ?   ?  0.000000 6.382476 
1 1 1    9   24   12 f  429.773   11.132  2129.55  109.579  2129.55  109.579   0.0000   0.0000  429.773   11.132  ?   ?  0.000000 11.13150 
1 1 1    9   24   13 o  122.718   6.5263  173.433   18.294  173.433   18.294   0.0000   0.0000  122.718   6.5263  ?   ?  0.000000 6.526347 
1 1 1    9   24   14 o  344.162   9.6800  1364.85   76.297  1364.85   76.297   0.0000   0.0000  344.162   9.6800  ?   ?  0.000000 9.680016 
1 1 1    9   24   15 o  387.401   14.302  1740.74  126.793  1740.74  126.793   0.0000   0.0000  387.401   14.302  ?   ?  0.000000 14.30150 
1 1 1    9   24   16 o  267.319   11.136  826.125   68.093  826.125   68.093   0.0000   0.0000  267.319   11.136  ?   ?  0.000000 11.13589 
1 1 1    9   24   17 o  429.134   10.886  2126.98  107.006  2126.98  107.006   0.0000   0.0000  429.134   10.886  ?   ?  0.000000 10.88591 
1 1 1    9   24   18 f  115.467   6.2576  153.648   16.502  153.648   16.502   0.0000   0.0000  115.467   6.2576  ?   ?  0.000000 6.257571 
1 1 1    9   24   19 o  445.085   11.633  2293.15  118.598  2293.15  118.598   0.0000   0.0000  445.085   11.633  ?   ?  0.000000 11.63337 
1 1 1    9   24   20 o  124.909   8.2301  180.512   23.435  180.512   23.435   0.0000   0.0000  124.909   8.2301  ?   ?  0.000000 8.230074 
1 1 1    9   24   22 o  199.305   7.1440  457.953   32.588  457.953   32.588   0.0000   0.0000  199.305   7.1440  ?   ?  0.000000 7.143990 
1 1 1    9   24   23 o   42.278   9.5153   21.475   8.9990   21.475   8.9990   0.0000   0.0000   42.278   9.5153  ?   ?  0.000000 9.515281 
1 1 1    9   25    0 o  205.836   7.1458  487.202   33.668  452.060   46.041  527.591   49.359  197.929   10.181  213.877   10.096 -15.94800 14.33796 
1 1 1    9   25    1 o  298.406   8.5233  1024.36   58.247  907.435   80.535  1152.60   84.344  280.237   12.568  316.066   11.661 -35.82892 17.14417 
1 1 1    9   25    2 o  215.103   7.2752  532.018   35.823  498.266   48.987  570.815   52.521  207.823   10.314  222.472   10.326 -14.64867 14.59523 
1 1 1    9   25    3 o  266.788   11.177  821.097   68.207  821.097   68.207   0.0000   0.0000  266.788   11.177  ?   ?  0.000000 11.17709 
1 1 1    9   25    4 o  525.625   12.896  3186.72  155.397  3186.72  155.397   0.0000   0.0000  525.625   12.896  ?   ?  0.000000 12.89640 
1 1 1    9   25    5 o  351.206   9.7215  1420.00   78.194  1420.00   78.194   0.0000   0.0000  351.206   9.7215  ?   ?  0.000000 9.721478 
1 1 1    9   25    6 o  616.196   15.101  4390.90  213.316  4390.90  213.316   0.0000   0.0000  616.196   15.101  ?   ?  0.000000 15.10100 
1 1 1    9   25    7 o  150.021   6.9854  259.033   23.958  259.033   23.958   0.0000   0.0000  150.021   6.9854  ?   ?  0.000000 6.985402 
1 1 1    9   25    8 o  410.213   10.834  1939.56  101.797  1939.56  101.797   0.0000   0.0000  410.213   10.834  ?   ?  0.000000 10.83443 
1 1 1    9   25    9 o  141.999   10.554  233.501   34.111  233.501   34.111   0.0000   0.0000  141.999   10.554  ?   ?  0.000000 10.55429 
1 1 1    9   25   10 o  180.973   10.908  378.783   45.044  378.783   45.044   0.0000   0.0000  180.973   10.908  ?   ?  0.000000 10.90807 
1 1 1    9   25   11 o  282.994   8.7838  922.221   56.916  922.221   56.916   0.0000   0.0000  282.994   8.7838  ?   ?  0.000000 8.783826 
1 1 1    9   25   12 o  119.726   6.4739  165.128   17.702  165.128   17.702   0.0000   0.0000  119.726   6.4739  ?   ?  0.000000 6.473899 
1 1 1    9   25   13 o  358.385   9.9651  1481.17   81.792  1481.17   81.792   0.0000   0.0000  358.385   9.9651  ?   ?  0.000000 9.965143 
1 1 1    9   25   14 o   85.672   6.2891   84.770   12.266   84.770   12.266   0.0000   0.0000   85.672   6.2891  ?   ?  0.000000 6.289091 
1 1 1    9   25   15 o  172.778   6.7863  343.648   26.827  343.648   26.827   0.0000   0.0000  172.778   6.7863  ?   ?  0.000000 6.786273 
1 1 1    9   25   16 o  144.911   8.5922  242.666   28.415  242.666   28.415   0.0000   0.0000  144.911   8.5922  ?   ?  0.000000 8.592224 
1 1 1    9   25   17 o  267.132   11.111  826.164   67.893  826.164   67.893   0.0000   0.0000  267.132   11.111  ?   ?  0.000000 11.11094 
1 1 1    9   25   18 o  246.522   7.9995  700.591   45.148  700.591   45.148   0.0000   0.0000  246.522   7.9995  ?   ?  0.000000 7.999467 
1 1 1    9   25   19 o  122.602   6.3158  173.295   17.691  173.295   17.691   0.0000   0.0000  122.602   6.3158  ?   ?  0.000000 6.315765 
1 1 1    9   25   21 o  122.069   10.051  173.527   27.877  173.527   27.877   0.0000   0.0000  122.069   10.051  ?   ?  0.000000 10.05088 
1 1 1    9   25   22 o   74.083   5.9659   63.533   10.046   63.533   10.046   0.0000   0.0000   74.083   5.9659  ?   ?  0.000000 5.965923 
1 1 1    9   25   23 o  165.428   10.113  318.193   38.168  318.193   38.168   0.0000   0.0000  165.428   10.113  ?   ?  0.000000 10.11282 
1 1 1    9   26    0 o   88.783   6.3649   90.994   12.869   74.650   16.665  115.131   20.253   80.006   9.2570   99.627   8.9633 -19.62082 12.88539 
1 1 1    9   26    1 o  374.883   9.8366  1619.49   84.463  1379.18  117.436  1877.03  121.569  344.723   14.896  402.772   13.184 -58.04889 19.89213 
1 1 1    9   26    2 o  214.372   7.2067  528.644   35.366  435.978   48.231  636.406   52.012  194.183   10.878  234.911   9.6790 -40.72824 14.56088 
1 1 1    9   26    3 o  292.022   11.903  985.610   79.519  985.610   79.519   0.0000   0.0000  292.022   11.903  ?   ?  0.000000 11.90325 
1 1 1    9   26    4 o  175.944   9.5659  357.401   38.438  357.401   38.438   0.0000   0.0000  175.944   9.5659  ?   ?  0.000000 9.565902 
1 1 1    9   26    5 o  341.591   9.5668  1344.35   74.842  1344.35   74.842   0.0000   0.0000  341.591   9.5668  ?   ?  0.000000 9.566813 
1 1 1    9   26    6 o  335.225   9.4865  1294.72   72.829  1294.72   72.829   0.0000   0.0000  335.225   9.4865  ?   ?  0.000000 9.486489 
1 1 1    9   26    7 o  270.486   8.5138  842.444   52.726  842.444   52.726   0.0000   0.0000  270.486   8.5138  ?   ?  0.000000 8.513775 
1 1 1    9   26    8 o  223.988   7.7896  577.533   39.937  577.533   39.937   0.0000   0.0000  223.988   7.7896  ?   ?  0.000000 7.789646 
1 1 1    9   26    9 o  184.508   7.3422  391.932   30.994  391.932   30.994   0.0000   0.0000  184.508   7.3422  ?   ?  0.000000 7.342244 
1 1 1    9   26   10 o  379.741   15.233  1676.51  132.344  1676.51  132.344   0.0000   0.0000  379.741   15.233  ?   ?  0.000000 15.23345 
1 1 1    9   26   11 o  183.706   7.1468  388.542   30.040  388.542   30.040   0.0000   0.0000  183.706   7.1468  ?   ?  0.000000 7.146752 
1 1 1    9   26   12 o  176.108   7.1550  357.164   28.826  357.164   28.826   0.0000   0.0000  176.108   7.1550  ?   ?  0.000000 7.154975 
1 1 1    9   26   13 o  181.011   7.0522  377.300   29.208  377.300   29.208   0.0000   0.0000  181.011   7.0522  ?   ?  0.000000 7.052179 
1 1 1    9   26   14 o  346.938   9.7457  1389.35   77.434  1389.35   77.434   0.0000   0.0000  346.938   9.7457  ?   ?  0.000000 9.745684 
1 1 1    9   26   15 o   45.912   6.8741   24.772   7.0128   24.772   7.0128   0.0000   0.0000   45.912   6.8741  ?   ?  0.000000 6.874137 
1 1 1    9   26   16 o  248.215   7.8574  710.114   44.654  710.114   44.654   0.0000   0.0000  248.215   7.8574  ?   ?  0.000000 7.857371 
1 1 1    9   26   17 o  417.438   15.192  2036.63  145.136  2036.63  145.136   0.0000   0.0000  417.438   15.192  ?   ?  0.000000 15.19183 
1 1 1    9   26   18 o  494.679   12.406  2843.47  140.578  2843.47  140.578   0.0000   0.0000  494.679   12.406  ?   ?  0.000000 12.40615 
1 1 1    9   26   19 o  326.022   12.606  1237.82   94.042  1237.82   94.042   0.0000   0.0000  326.022   12.606  ?   ?  0.000000 12.60649 
1 1 1    9   26   20 o   99.642   6.1848  114.662   14.058  114.662   14.058   0.0000   0.0000   99.642   6.1848  ?   ?  0.000000 6.184763 
1 1 1    9   26   21 o  127.117   6.3209  186.432   18.362  186.432   18.362   0.0000   0.0000  127.117   6.3209  ?   ?  0.000000 6.320872 
1 1 1    9   26   22 o   34.943   10.195   14.422   8.6695   14.422   8.6695   0.0000   0.0000   34.943   10.195  ?   ?  0.000000 10.19465 
1 1 1    9   26   23 o   86.745   7.6743   87.494   15.104   87.494   15.104   0.0000   0.0000   86.745   7.6743  ?   ?  0.000000 7.674258 
1 1 1    9   27    0 o  171.451   6.6761  338.348   26.190  261.821   35.341  431.563   39.005  150.309   10.319  193.389   8.8214 -43.07974 13.57577 
1 1 1    9   27    1 o  165.559   6.6056  315.483   25.020  236.590   33.675  412.714   37.384  142.852   10.353  189.143   8.6446 -46.29144 13.48772 
1 1 1    9   27    2 o  179.561   7.0683  371.206   29.039  392.781   40.420  348.192   41.746  184.377   9.5959  173.417   10.551 10.95996 14.26189 
1 1 1    9   27    3 o  326.801   9.1388  1231.00   68.399  1226.31   95.055  1236.03   98.497  325.319   12.771  326.492   13.187 -1.173065 18.35721 
1 1 1    9   27    4 o  173.402   9.5240  347.475   37.714  347.475   37.714   0.0000   0.0000  173.402   9.5240  ?   ?  0.000000 9.523958 
1 1 1    9   27    5 o  216.858   10.201  543.468   50.571  543.468   50.571   0.0000   0.0000  216.858   10.201  ?   ?  0.000000 10.20117 
1 1 1    9   27    6 o  295.968   11.996  1014.17   81.221  1014.17   81.221   0.0000   0.0000  295.968   11.996  ?   ?  0.000000 11.99562 
1 1 1    9   27    7 f  119.224   7.1920  164.021   19.565  164.021   19.565   0.0000   0.0000  119.224   7.1920  ?   ?  0.000000 7.192013 
1 1 1    9   27    8 o   62.935   8.1118   46.327   11.431   46.327   11.431   0.0000   0.0000   62.935   8.1118  ?   ?  0.000000 8.111840 
1 1 1    9   27    9 o  190.588   7.5017  418.469   32.712  418.469   32.712   0.0000   0.0000  190.588   7.5017  ?   ?  0.000000 7.501688 
1 1 1    9   27   10 o  217.322   11.727  547.738   58.208  547.738   58.208   0.0000   0.0000  217.322   11.727  ?   ?  0.000000 11.72715 
1 1 1    9   27   11 o  460.366   17.513  2482.56  184.492  2482.56  184.492   0.0000   0.0000  460.366   17.513  ?   ?  0.000000 17.51329 
1 1 1    9   27   12 o  176.984   7.0556  360.846   28.569  360.846   28.569   0.0000   0.0000  176.984   7.0556  ?   ?  0.000000 7.055552 
1 1 1    9   27   13 o  267.558   8.5844  825.773   52.585  825.773   52.585   0.0000   0.0000  267.558   8.5844  ?   ?  0.000000 8.584372 
1 1 1    9   27   14 o  134.888   6.6113  209.746   20.381  209.746   20.381   0.0000   0.0000  134.888   6.6113  ?   ?  0.000000 6.611264 
1 1 1    9   27   15 o  257.601   8.2048  765.561   48.391  765.561   48.391   0.0000   0.0000  257.601   8.2048  ?   ?  0.000000 8.204793 
1 1 1    9   27   16 o  181.998   6.9775  381.826   29.058  381.826   29.058   0.0000   0.0000  181.998   6.9775  ?   ?  0.000000 6.977530 
1 1 1    9   27   17 o  100.627   7.9820  117.463   18.262  117.463   18.262   0.0000   0.0000  100.627   7.9820  ?   ?  0.000000 7.981967 
1 1 1    9   27   18 o  289.136   11.644  972.500   77.020  972.500   77.020   0.0000   0.0000  289.136   11.644  ?   ?  0.000000 11.64371 
1 1 1    9   27   19 o   86.046   6.1716   85.632   12.093   85.632   12.093   0.0000   0.0000   86.046   6.1716  ?   ?  0.000000 6.171574 
1 1 1    9   27   20 o   33.119   8.4820   13.153   6.4675   13.153   6.4675   0.0000   0.0000   33.119   8.4820  ?   ?  0.000000 8.482018 
1 1 1    9   27   21 o   56.180   6.3565   36.801   8.0428   36.801   8.0428   0.0000   0.0000   56.180   6.3565  ?   ?  0.000000 6.356472 
1 1 1    9   27   22 o  169.337   10.755  334.493   41.534  334.493   41.534   0.0000   0.0000  169.337   10.755  ?   ?  0.000000 10.75481 
1 1 1    9   27   23 o  184.790   10.851  398.584   45.764  398.584   45.764   0.0000   0.0000  184.790   10.851  ?   ?  0.000000 10.85078 
1 1 1    9   27   24 o   36.335   9.2278   15.897   7.6997   15.897   7.6997   0.0000   0.0000   36.335   9.2278  ?   ?  0.000000 9.227830 
1 1 1    9   28    0 o  135.224   6.3698  210.667   19.691  180.571   26.239  249.468   29.792  124.795   9.2370  146.845   8.8916 -22.05051 12.82124 
1 1 1    9   28    1 o  334.420   9.2367  1290.60   70.745  1225.71   98.406  1360.03  101.776  324.738   13.246  342.182   12.998 -17.44437 18.55852 
1 1 1    9   28    2 o  275.797   8.2815  876.818   52.300  877.717   72.445  875.839   75.582  275.218   11.508  274.785   12.028 0.4324036 16.64609 
1 1 1    9   28    3 o  239.751   7.7112  662.245   42.327  637.549   58.320  689.732   61.527  234.637   10.872  244.035   11.026 -9.397919 15.48480 
1 1 1    9   28    4 o  146.795   9.2017  249.400   30.810  249.400   30.810   0.0000   0.0000  146.795   9.2017  ?   ?  0.000000 9.201704 
1 1 1    9   28    5 f  155.920   7.2560  280.275   25.865  280.275   25.865   0.0000   0.0000  155.920   7.2560  ?   ?  0.000000 7.256030 
1 1 1    9   28    6 o  241.371   10.738  674.472   59.266  674.472   59.266   0.0000   0.0000  241.371   10.738  ?   ?  0.000000 10.73769 
1 1 1    9   28    7 o  288.819   11.766  967.037   77.740  967.037   77.740   0.0000   0.0000  288.819   11.766  ?   ?  0.000000 11.76599 
1 1 1    9   28    8 o  166.252   7.2146  318.591   27.431  318.591   27.431   0.0000   0.0000  166.252   7.2146  ?   ?  0.000000 7.214612 
1 1 1    9   28    9 o   52.146   8.4367   32.118   9.7411   32.118   9.7411   0.0000   0.0000   52.146   8.4367  ?   ?  0.000000 8.436727 
1 1 1    9   28   10 o  122.954   6.8275  174.423   19.169  174.423   19.169   0.0000   0.0000  122.954   6.8275  ?   ?  0.000000 6.827483 
1 1 1    9   28   11 o  233.950   12.077  636.115   64.550  636.115   64.550   0.0000   0.0000  233.950   12.077  ?   ?  0.000000 12.07664 
1 1 1    9   28   12 o  215.532   11.716  539.977   57.671  539.977   57.671   0.0000   0.0000  215.532   11.716  ?   ?  0.000000 11.71613 
1 1 1    9   28   13 o  174.296   7.0969  350.297   28.297  350.297   28.297   0.0000   0.0000  174.296   7.0969  ?   ?  0.000000 7.096872 
1 1 1    9   28   14 o  125.507   6.4001  181.691   18.353  181.691   18.353   0.0000   0.0000  125.507   6.4001  ?   ?  0.000000 6.400071 
1 1 1    9   28   15 o  104.811   6.2904  126.839   15.045  126.839   15.045   0.0000   0.0000  104.811   6.2904  ?   ?  0.000000 6.290447 
1 1 1    9   28   16 o  299.552   8.7199  1037.27   59.816  1037.27   59.816   0.0000   0.0000  299.552   8.7199  ?   ?  0.000000 8.719908 
1 1 1    9   28   17 o  229.647   10.200  612.297   53.567  612.297   53.567   0.0000   0.0000  229.647   10.200  ?   ?  0.000000 10.20044 
1 1 1    9   28   18 o  158.074   8.7306  289.678   31.515  289.678   31.515   0.0000   0.0000  158.074   8.7306  ?   ?  0.000000 8.730642 
1 1 1    9   28   19 o   73.339   6.1836   62.357   10.300   62.357   10.300   0.0000   0.0000   73.339   6.1836  ?   ?  0.000000 6.183641 
1 1 1    9   28   20 o  125.652   6.4975  182.368   18.653  182.368   18.653   0.0000   0.0000  125.652   6.4975  ?   ?  0.000000 6.497492 
1 1 1    9   28   21 o  102.395   6.3322  121.240   14.791  121.240   14.791   0.0000   0.0000  102.395   6.3322  ?   ?  0.000000 6.332209 
1 1 1    9   28   22 o  197.017   11.317  453.974   50.899  453.974   50.899   0.0000   0.0000  197.017   11.317  ?   ?  0.000000 11.31724 
1 1 1    9   29    0 o  335.684   13.507  1313.50  103.728   0.0000   0.0000  1313.50  103.728  ?   ?   335.684   13.507 0.000000 13.50679 
1 1 1    9   29    1 o   40.237   10.674   19.395   10.007   26.683   15.949   14.663   12.851   47.411   13.826   37.008   12.629 10.40325 18.72573 
1 1 1    9   29    2 o  474.632   11.939  2613.88  129.807  2499.01  181.566  2733.97  185.650  461.076   17.208  482.565   16.808 -21.48993 24.05417 
1 1 1    9   29    3 o  121.162   6.5986  169.357   18.259  168.511   25.217  170.290   26.473  120.493   9.1987  121.061   9.6178 -0.5684128 13.30856 
1 1 1    9   29    4 o  215.998   10.202  540.447   50.372  540.447   50.372   0.0000   0.0000  215.998   10.202  ?   ?  0.000000 10.20159 
1 1 1    9   29    5 o   21.862   9.7572  -4.1048   9.9502  -4.1048   9.9502   0.0000   0.0000   21.862   9.7572  ?   ?  0.000000 9.757188 
1 1 1    9   29    6 o   66.840   8.8919   52.427   13.287   52.427   13.287   0.0000   0.0000   66.840   8.8919  ?   ?  0.000000 8.891915 
1 1 1    9   29    7 o   26.395   10.671   3.4585   9.9962   3.4585   9.9962   0.0000   0.0000   26.395   10.671  ?   ?  0.000000 10.67113 
1 1 1    9   29    8 o  169.265   9.2733  331.751   35.846  331.751   35.846   0.0000   0.0000  169.265   9.2733  ?   ?  0.000000 9.273348 
1 1 1    9   29    9 o  132.482   6.9023  202.552   20.891  202.552   20.891   0.0000   0.0000  132.482   6.9023  ?   ?  0.000000 6.902329 
1 1 1    9   29   10 o   74.951   7.0769   65.249   12.016   65.249   12.016   0.0000   0.0000   74.951   7.0769  ?   ?  0.000000 7.076865 
1 1 1    9   29   11 o  167.915   7.1065  325.285   27.294  325.285   27.294   0.0000   0.0000  167.915   7.1065  ?   ?  0.000000 7.106452 
1 1 1    9   29   12 o   91.821   10.904   99.073   22.504   99.073   22.504   0.0000   0.0000   91.821   10.904  ?   ?  0.000000 10.90362 
1 1 1    9   29   13 o   92.429   10.707  100.328   22.268  100.328   22.268   0.0000   0.0000   92.429   10.707  ?   ?  0.000000 10.70720 
1 1 1    9   29   14 o  245.076   8.1821  694.071   45.904  694.071   45.904   0.0000   0.0000  245.076   8.1821  ?   ?  0.000000 8.182106 
1 1 1    9   29   15 o  177.405   7.1346  363.337   28.956  363.337   28.956   0.0000   0.0000  177.405   7.1346  ?   ?  0.000000 7.134559 
1 1 1    9   29   16 o   86.772   7.9982   87.653   15.731   87.653   15.731   0.0000   0.0000   86.772   7.9982  ?   ?  0.000000 7.998212 
1 1 1    9   29   17 o  265.762   12.918  827.454   78.466  827.454   78.466   0.0000   0.0000  265.762   12.918  ?   ?  0.000000 12.91782 
1 1 1    9   29   18 o  264.884   8.2138  811.662   49.817  811.662   49.817   0.0000   0.0000  264.884   8.2138  ?   ?  0.000000 8.213840 
1 1 1    9   29   19 o  155.831   8.6831  281.857   30.896  281.857   30.896   0.0000   0.0000  155.831   8.6831  ?   ?  0.000000 8.683056 
1 1 1    9   29   20 o  121.704   6.4217  171.186   17.853  171.186   17.853   0.0000   0.0000  121.704   6.4217  ?   ?  0.000000 6.421653 
1 1 1    9   29   21 o  220.540   7.5606  562.706   38.168  562.706   38.168   0.0000   0.0000  220.540   7.5606  ?   ?  0.000000 7.560638 
1 1 1    9   29   22 o   75.022   6.2050   65.330   10.576   65.330   10.576   0.0000   0.0000   75.022   6.2050  ?   ?  0.000000 6.204954 
1 1 1    9   29   23 o   34.499   12.232   12.250   12.117   12.250   12.117   0.0000   0.0000   34.499   12.232  ?   ?  0.000000 12.23245 
1 1 1    9   30    0 o  221.108   7.4707  564.148   37.813  562.562   52.282  565.889   54.755  220.112   10.391  220.633   10.859 -0.5212250 15.02940 
1 1 1    9   30    1 o  202.836   10.569  478.023   48.975   0.0000   0.0000  478.023   48.975  ?   ?   202.836   10.569 0.000000 10.56888 
1 1 1    9   30    2 o  242.254   7.7974  677.352   43.247  702.618   59.735  649.523   62.692  246.018   10.617  236.228   11.612 9.790359 15.73399 
1 1 1    9   30    3 o  271.147   8.2095  848.959   50.970  850.580   70.457  847.180   73.827  270.489   11.388  269.750   11.968 0.7395935 16.52060 
1 1 1    9   30    4 o  143.151   6.6121  236.375   21.640  226.924   29.706  247.062   31.588  139.816   9.3212  145.880   9.4973 -6.064011 13.30730 
1 1 1    9   30    5 o  357.114   13.637  1490.21  111.433  1490.21  111.433   0.0000   0.0000  357.114   13.637  ?   ?  0.000000 13.63658 
1 1 1    9   30    6 o  114.154   7.1852  150.707   18.708  150.707   18.708   0.0000   0.0000  114.154   7.1852  ?   ?  0.000000 7.185204 
1 1 1    9   30    7 o   87.212   7.7749   88.388   15.381   88.388   15.381   0.0000   0.0000   87.212   7.7749  ?   ?  0.000000 7.774874 
1 1 1    9   30    8 o   28.248   10.947   5.9166   10.113   5.9166   10.113   0.0000   0.0000   28.248   10.947  ?   ?  0.000000 10.94683 
1 1 1    9   30    9 o  196.368   9.8073  447.462   44.009  447.462   44.009   0.0000   0.0000  196.368   9.8073  ?   ?  0.000000 9.807302 
1 1 1    9   30   10 o  194.259   7.4920  435.753   33.301  435.753   33.301   0.0000   0.0000  194.259   7.4920  ?   ?  0.000000 7.491979 
1 1 1    9   30   11 o  191.784   7.4065  424.757   32.502  424.757   32.502   0.0000   0.0000  191.784   7.4065  ?   ?  0.000000 7.406504 
1 1 1    9   30   12 o   82.798   7.2575   79.642   13.636   79.642   13.636   0.0000   0.0000   82.798   7.2575  ?   ?  0.000000 7.257522 
1 1 1    9   30   13 o  152.464   11.095  271.621   38.513  271.621   38.513   0.0000   0.0000  152.464   11.095  ?   ?  0.000000 11.09485 
1 1 1    9   30   14 o   57.746   12.016   40.273   15.388   40.273   15.388   0.0000   0.0000   57.746   12.016  ?   ?  0.000000 12.01584 
1 1 1    9   30   15 o  151.833   8.9614  267.775   31.053  267.775   31.053   0.0000   0.0000  151.833   8.9614  ?   ?  0.000000 8.961387 
1 1 1    9   30   16 o   30.281   11.146   8.5212   10.177   8.5212   10.177   0.0000   0.0000   30.281   11.146  ?   ?  0.000000 11.14558 
1 1 1    9   30   17 f  296.037   8.8348  1015.70   59.890  1015.70   59.890   0.0000   0.0000  296.037   8.8348  ?   ?  0.000000 8.834813 
1 1 1    9   30   18 o  184.891   9.2406  397.387   39.042  397.387   39.042   0.0000   0.0000  184.891   9.2406  ?   ?  0.000000 9.240576 
1 1 1    9   30   19 o   38.044   8.5823   17.421   7.3062   17.421   7.3062   0.0000   0.0000   38.044   8.5823  ?   ?  0.000000 8.582305 
1 1 1    9   30   20 o  162.800   6.9450  306.590   25.860  306.590   25.860   0.0000   0.0000  162.800   6.9450  ?   ?  0.000000 6.945030 
1 1 1    9   30   21 o  125.004   6.4042  180.779   18.291  180.779   18.291   0.0000   0.0000  125.004   6.4042  ?   ?  0.000000 6.404199 
1 1 1    9   30   22 o  104.962   11.593  130.668   27.430  130.668   27.430   0.0000   0.0000  104.962   11.593  ?   ?  0.000000 11.59262 
1 1 1    9   30   23 o  113.753   10.995  153.085   28.314  153.085   28.314   0.0000   0.0000  113.753   10.995  ?   ?  0.000000 10.99472 
1 1 1    9   30   24 o   57.816   11.458   40.676   14.650   40.676   14.650   0.0000   0.0000   57.816   11.458  ?   ?  0.000000 11.45817 
1 1 1    9   31    0 o   54.135   8.7034   34.726   10.435   26.647   15.325   41.709   14.249   47.129   13.496   58.997   10.938 -11.86815 17.37180 
1 1 1    9   31    1 o   40.009   10.011   19.286   9.1592   15.056   13.830   22.589   12.224   37.724   13.092   43.356   11.927 -5.631321 17.71031 
1 1 1    9   31    2 o  295.477   12.586  1020.86   85.057   0.0000   0.0000  1020.86   85.057  ?   ?   295.477   12.586 0.000000 12.58584 
1 1 1    9   31    3 o  161.303   9.9655  302.749   36.670   0.0000   0.0000  302.749   36.670  ?   ?   161.303   9.9655 0.000000 9.965467 
1 1 1    9   31    4 o  134.596   6.7283  209.240   20.695  215.544   28.790  202.501   29.768  136.153   9.2793  131.814   9.9241 4.339203 13.58653 
1 1 1    9   31    5 o  206.582   10.033  495.940   47.373  495.940   47.373   0.0000   0.0000  206.582   10.033  ?   ?  0.000000 10.03330 
1 1 1    9   31    6 o  155.972   7.1368  281.068   25.451  281.068   25.451   0.0000   0.0000  155.972   7.1368  ?   ?  0.000000 7.136825 
1 1 1    9   31    7 o  129.200   7.2201  193.098   21.300  193.098   21.300   0.0000   0.0000  129.200   7.2201  ?   ?  0.000000 7.220068 
1 1 1    9   31    8 o  215.584   7.7598  537.226   38.288  537.226   38.288   0.0000   0.0000  215.584   7.7598  ?   ?  0.000000 7.759815 
1 1 1    9   31    9 o  231.435   10.511  623.360   55.621  623.360   55.621   0.0000   0.0000  231.435   10.511  ?   ?  0.000000 10.51100 
1 1 1    9   31   10 o  175.618   7.4389  356.546   29.881  356.546   29.881   0.0000   0.0000  175.618   7.4389  ?   ?  0.000000 7.438869 
1 1 1    9   31   11 o   89.118   7.3737   92.268   14.930   92.268   14.930   0.0000   0.0000   89.118   7.3737  ?   ?  0.000000 7.373696 
1 1 1    9   31   12 o   53.621   8.5979   34.079   10.212   34.079   10.212   0.0000   0.0000   53.621   8.5979  ?   ?  0.000000 8.597859 
1 1 1    9   31   13 o  238.041   8.3373  656.220   45.426  656.220   45.426   0.0000   0.0000  238.041   8.3373  ?   ?  0.000000 8.337337 
1 1 1    9   31   15 o   99.663   11.044  117.098   24.809  117.098   24.809   0.0000   0.0000   99.663   11.044  ?   ?  0.000000 11.04398 
1 1 1    9   31   16 o  105.450   6.9561  128.884   16.722  128.884   16.722   0.0000   0.0000  105.450   6.9561  ?   ?  0.000000 6.956096 
1 1 1    9   31   17 o  221.269   7.7517  566.892   39.260  566.892   39.260   0.0000   0.0000  221.269   7.7517  ?   ?  0.000000 7.751725 
1 1 1    9   31   18 f   58.992   6.7847   40.695   9.0084   40.695   9.0084   0.0000   0.0000   58.992   6.7847  ?   ?  0.000000 6.784668 
1 1 1    9   31   19 o   0.0000   0.0000  -8.4839   1.1926  -8.4839   1.1926   0.0000   0.0000   0.0000   0.0000  ?   ?  0.000000 0.000000 
1 1 1    9   31   20 o  135.350   8.2971  213.284   25.621  213.284   25.621   0.0000   0.0000  135.350   8.2971  ?   ?  0.000000 8.297102 
1 1 1    9   31   21 o  155.260   6.9421  279.351   24.646  279.351   24.646   0.0000   0.0000  155.260   6.9421  ?   ?  0.000000 6.942064 
1 1 1    9   31   22 o   12.661   6.0547  -6.8171   4.9651  -6.8171   4.9651   0.0000   0.0000   12.661   6.0547  ?   ?  0.000000 6.054668 
1 1 1    9   31   23 o  123.060   10.970  179.727   30.624  179.727   30.624   0.0000   0.0000  123.060   10.970  ?   ?  0.000000 10.97043 
1 1 1    9   32    0 o  149.120   6.7848  257.045   23.133  263.089   32.004  250.432   33.476  150.308   9.3340  146.455   10.031 3.852844 13.70223 
1 1 1    9   32    1 o  154.213   6.8346  274.872   24.102  270.301   33.052  280.062   35.223  152.332   9.5121  154.948   9.9690 -2.615967 13.77896 
1 1 1    9   32    2 o   40.549   10.230   19.851   9.5080   32.077   13.990   9.3568   12.961   51.390   12.080   33.033   12.494 18.35768 17.37883 
1 1 1    9   32    3 o  261.181   11.872  798.311   70.897   0.0000   0.0000  798.311   70.897  ?   ?   261.181   11.872 0.000000 11.87198 
1 1 1    9   32    4 o  177.933   10.217  369.139   41.499   0.0000   0.0000  369.139   41.499  ?   ?   177.933   10.217 0.000000 10.21679 
1 1 1    9   32    5 o   81.848   9.8170   78.846   18.053   78.846   18.053   0.0000   0.0000   81.848   9.8170  ?   ?  0.000000 9.817046 
1 1 1    9   32    6 o  110.511   7.3770  141.622   18.582  141.622   18.582   0.0000   0.0000  110.511   7.3770  ?   ?  0.000000 7.376971 
1 1 1    9   32    7 o   97.567   7.8465  110.711   17.402  110.711   17.402   0.0000   0.0000   97.567   7.8465  ?   ?  0.000000 7.846543 
1 1 1    9   32    8 o  311.837   9.3252  1128.79   66.588  1128.79   66.588   0.0000   0.0000  311.837   9.3252  ?   ?  0.000000 9.325204 
1 1 1    9   32    9 o  290.261   8.8145  976.933   58.584  976.933   58.584   0.0000   0.0000  290.261   8.8145  ?   ?  0.000000 8.814461 
1 1 1    9   32   10 o  167.882   9.3906  328.024   35.996  328.024   35.996   0.0000   0.0000  167.882   9.3906  ?   ?  0.000000 9.390552 
1 1 1    9   32   11 o  100.916   7.3992  118.252   16.998  118.252   16.998   0.0000   0.0000  100.916   7.3992  ?   ?  0.000000 7.399152 
1 1 1    9   32   12 o  138.279   7.1218  221.340   22.500  221.340   22.500   0.0000   0.0000  138.279   7.1218  ?   ?  0.000000 7.121766 
1 1 1    9   32   13 o   90.788   9.0031   96.498   18.491   96.498   18.491   0.0000   0.0000   90.788   9.0031  ?   ?  0.000000 9.003088 
1 1 1    9   32   14 o   79.131   7.4981   73.016   13.439   73.016   13.439   0.0000   0.0000   79.131   7.4981  ?   ?  0.000000 7.498117 
1 1 1    9   32   15 o  178.567   11.671  374.788   47.513  374.788   47.513   0.0000   0.0000  178.567   11.671  ?   ?  0.000000 11.67069 
1 1 1    9   32   16 o  177.957   11.649  372.573   47.262  372.573   47.262   0.0000   0.0000  177.957   11.649  ?   ?  0.000000 11.64917 
1 1 1    9   32   17 o   70.942   7.1807   58.781   11.517   58.781   11.517   0.0000   0.0000   70.942   7.1807  ?   ?  0.000000 7.180728 
1 1 1    9   32   18 o   40.260   7.4840   19.354   6.6532   19.354   6.6532   0.0000   0.0000   40.260   7.4840  ?   ?  0.000000 7.484021 
1 1 1    9   32   19 o   80.031   6.6068   74.515   12.013   74.515   12.013   0.0000   0.0000   80.031   6.6068  ?   ?  0.000000 6.606750 
1 1 1    9   32   20 o  140.846   8.6953  231.829   27.939  231.829   27.939   0.0000   0.0000  140.846   8.6953  ?   ?  0.000000 8.695332 
1 1 1    9   32   21 o   31.726   9.8080   11.788   7.8546   11.788   7.8546   0.0000   0.0000   31.726   9.8080  ?   ?  0.000000 9.807991 
1 1 1    9   32   22 o  168.722   7.2144  331.227   27.840  331.227   27.840   0.0000   0.0000  168.722   7.2144  ?   ?  0.000000 7.214439 
1 1 1    9   32   23 o   80.708   11.499   78.876   20.673   78.876   20.673   0.0000   0.0000   80.708   11.499  ?   ?  0.000000 11.49855 
1 1 1    9   32   24 o   78.735   6.7991   72.655   12.152   72.655   12.152   0.0000   0.0000   78.735   6.7991  ?   ?  0.000000 6.799077 
1 1 1    9   33    0 o  104.645   10.333  128.840   24.465  128.840   24.465   0.0000   0.0000  104.645   10.333  ?   ?  0.000000 10.33312 
1 1 1    9   33    1 o   28.330   10.232   7.8411   8.5190   1.0840   13.062   12.843   11.238   28.018   11.837   34.479   11.809 -6.460754 16.72012 
1 1 1    9   33    2 o  216.986   7.4672  544.995   37.089  551.829   51.163  537.427   53.841  217.393   10.296  214.254   10.999 3.138870 15.06552 
1 1 1    9   33    3 o   99.048   6.7925  113.771   15.330  114.902   21.380  112.575   21.992   98.989   9.5396   97.879   9.9389 1.110291 13.77626 
1 1 1    9   33    4 o  127.643   9.7519  190.534   28.319   0.0000   0.0000  190.534   28.319  ?   ?   127.643   9.7519 0.000000 9.751877 
1 1 1    9   33    6 o   35.919   12.908   12.962   13.537   12.962   13.537   0.0000   0.0000   35.919   12.908  ?   ?  0.000000 12.90813 
1 1 1    9   33    7 o  127.043   7.4323  187.184   21.551  187.184   21.551   0.0000   0.0000  127.043   7.4323  ?   ?  0.000000 7.432335 
1 1 1    9   33    8 o  133.466   7.2774  206.437   22.182  206.437   22.182   0.0000   0.0000  133.466   7.2774  ?   ?  0.000000 7.277419 
1 1 1    9   33    9 o   66.704   9.1580   52.585   13.635   52.585   13.635   0.0000   0.0000   66.704   9.1580  ?   ?  0.000000 9.157987 
1 1 1    9   33   10 o  169.081   7.4623  331.162   28.853  331.162   28.853   0.0000   0.0000  169.081   7.4623  ?   ?  0.000000 7.462316 
1 1 1    9   33   11 o  185.555   9.6475  401.570   40.897  401.570   40.897   0.0000   0.0000  185.555   9.6475  ?   ?  0.000000 9.647486 
1 1 1    9   33   13 o  101.422   6.9998  119.432   16.175  119.432   16.175   0.0000   0.0000  101.422   6.9998  ?   ?  0.000000 6.999755 
1 1 1    9   33   14 o  303.073   9.5718  1070.80   66.419  1070.80   66.419   0.0000   0.0000  303.073   9.5718  ?   ?  0.000000 9.571778 
1 1 1    9   33   15 o   32.647   9.8998   12.525   8.0517   12.525   8.0517   0.0000   0.0000   32.647   9.8998  ?   ?  0.000000 9.899802 
1 1 1    9   33   16 o   19.531   8.8321  -4.5226   8.4570  -4.5226   8.4570   0.0000   0.0000   19.531   8.8321  ?   ?  0.000000 8.832105 
1 1 1    9   33   17 o   47.105   8.0787   26.461   8.4099   26.461   8.4099   0.0000   0.0000   47.105   8.0787  ?   ?  0.000000 8.078678 
1 1 1    9   33   18 o  132.647   6.6904  204.129   20.279  204.129   20.279   0.0000   0.0000  132.647   6.6904  ?   ?  0.000000 6.690433 
1 1 1    9   33   19 o  104.271   7.1260  126.668   16.931  126.668   16.931   0.0000   0.0000  104.271   7.1260  ?   ?  0.000000 7.126041 
1 1 1    9   33   20 o  233.613   8.1569  636.948   43.617  636.948   43.617   0.0000   0.0000  233.613   8.1569  ?   ?  0.000000 8.156917 
1 1 1    9   33   21 o  105.609   8.3837  131.178   20.131  131.178   20.131   0.0000   0.0000  105.609   8.3837  ?   ?  0.000000 8.383663 
1 1 1    9   33   22 o  131.501   6.7933  201.671   20.409  201.671   20.409   0.0000   0.0000  131.501   6.7933  ?   ?  0.000000 6.793259 
1 1 1    9   33   23 o   48.701   8.1757   28.549   8.8046   28.549   8.8046   0.0000   0.0000   48.701   8.1757  ?   ?  0.000000 8.175682 
1 1 1    9   34    0 f   52.144   13.483   33.374   16.236   33.374   16.236   0.0000   0.0000   52.144   13.483  ?   ?  0.000000 13.48302 
1 1 1    9   34    1 o  111.310   10.131  145.723   25.568  145.723   25.568   0.0000   0.0000  111.310   10.131  ?   ?  0.000000 10.13084 
1 1 1    9   34    2 o   27.283   10.142   6.7420   8.4644   0.5462   12.982   11.323   11.163   27.618   11.740   33.149   11.743 -5.531176 16.60493 
1 1 1    9   34    3 o   71.223   7.7019   59.404   12.375   73.117   17.578   45.927   17.426   78.597   9.9807   61.360   12.803 17.23634 16.23355 
1 1 1    9   34    4 o  219.270   7.6010  557.231   38.150  605.640   52.815  504.414   55.166  227.641   10.146  207.057   11.669 20.58385 15.46339 
1 1 1    9   34    7 o   50.045   10.893   30.389   12.142   30.389   12.142   0.0000   0.0000   50.045   10.893  ?   ?  0.000000 10.89347 
1 1 1    9   34    8 o  110.650   7.6133  142.412   19.194  142.412   19.194   0.0000   0.0000  110.650   7.6133  ?   ?  0.000000 7.613342 
1 1 1    9   34    9 o  134.323   7.4448  209.466   22.835  209.466   22.835   0.0000   0.0000  134.323   7.4448  ?   ?  0.000000 7.444844 
1 1 1    9   34   10 o  194.313   7.7316  438.151   34.372  438.151   34.372   0.0000   0.0000  194.313   7.7316  ?   ?  0.000000 7.731616 
1 1 1    9   34   12 o  100.909   9.1064  119.489   20.839  119.489   20.839   0.0000   0.0000  100.909   9.1064  ?   ?  0.000000 9.106444 
1 1 1    9   34   13 f  157.170   7.2713  286.700   26.128  286.700   26.128   0.0000   0.0000  157.170   7.2713  ?   ?  0.000000 7.271304 
1 1 1    9   34   14 o   78.276   7.1909   71.543   12.759   71.543   12.759   0.0000   0.0000   78.276   7.1909  ?   ?  0.000000 7.190894 
1 1 1    9   34   15 o   38.423   9.4594   17.914   8.2755   17.914   8.2755   0.0000   0.0000   38.423   9.4594  ?   ?  0.000000 9.459388 
1 1 1    9   34   16 o   41.961   8.6542   21.253   8.0482   21.253   8.0482   0.0000   0.0000   41.961   8.6542  ?   ?  0.000000 8.654159 
1 1 1    9   34   17 o  132.267   12.138  209.294   36.395  209.294   36.395   0.0000   0.0000  132.267   12.138  ?   ?  0.000000 12.13821 
1 1 1    9   34   18 o   70.322   8.3853   58.502   13.252   58.502   13.252   0.0000   0.0000   70.322   8.3853  ?   ?  0.000000 8.385251 
1 1 1    9   34   19 o  127.386   6.9811  189.185   20.309  189.185   20.309   0.0000   0.0000  127.386   6.9811  ?   ?  0.000000 6.981125 
1 1 1    9   34   20 o  110.475   6.9148  142.591   17.424  142.591   17.424   0.0000   0.0000  110.475   6.9148  ?   ?  0.000000 6.914797 
1 1 1    9   34   21 o   19.439   8.4612  -0.9974   7.0545  -0.9974   7.0545   0.0000   0.0000   19.439   8.4612  ?   ?  0.000000 8.461162 
1 1 1    9   34   22 o   72.640   13.217   66.385   21.199   66.385   21.199   0.0000   0.0000   72.640   13.217  ?   ?  0.000000 13.21723 
1 1 1    9   34   23 o   87.676   7.1203   90.677   14.188   90.677   14.188   0.0000   0.0000   87.676   7.1203  ?   ?  0.000000 7.120277 
1 1 1    9   34   24 o   27.604   10.713   6.4123   9.6960   6.4123   9.6960   0.0000   0.0000   27.604   10.713  ?   ?  0.000000 10.71273 
1 1 1    9   34   25 o   71.342   8.9311   61.730   14.288   61.730   14.288   0.0000   0.0000   71.342   8.9311  ?   ?  0.000000 8.931102 
1 1 1    9   35    0 o   70.408   8.1361   58.337   12.891   68.032   18.642   49.454   17.845   75.328   11.130   63.589   12.686 11.73850 16.87660 
1 1 1    9   35    1 o  111.204   9.7825  145.576   24.685  145.576   24.685   0.0000   0.0000  111.204   9.7825  ?   ?  0.000000 9.782547 
1 1 1    9   35    2 o  106.312   10.262  133.458   24.700  133.458   24.700   0.0000   0.0000  106.312   10.262  ?   ?  0.000000 10.26218 
1 1 1    9   35    3 o  136.968   6.9138  217.639   21.638  225.005   30.410  210.085   30.796  138.501   9.6379  133.650   10.127 4.851898 13.98005 
1 1 1    9   35    4 o  229.337   7.7251  610.748   40.556  639.397   56.105  579.396   58.693  233.388   10.513  221.581   11.595 11.80733 15.65163 
1 1 1    9   35    5 o  102.309   9.5392  123.162   22.115  123.162   22.115   0.0000   0.0000  102.309   9.5392  ?   ?  0.000000 9.539201 
1 1 1    9   35    7 o  111.678   14.520  151.207   36.293  151.207   36.293   0.0000   0.0000  111.678   14.520  ?   ?  0.000000 14.51964 
1 1 1    9   35    8 o  175.632   7.6048  358.433   30.546  358.433   30.546   0.0000   0.0000  175.632   7.6048  ?   ?  0.000000 7.604792 
1 1 1    9   35    9 o   77.958   8.8361   71.661   15.513   71.661   15.513   0.0000   0.0000   77.958   8.8361  ?   ?  0.000000 8.836061 
1 1 1    9   35   11 o   96.860   7.4826  109.461   16.486  109.461   16.486   0.0000   0.0000   96.860   7.4826  ?   ?  0.000000 7.482646 
1 1 1    9   35   12 o  138.904   8.8652  225.875   28.082  225.875   28.082   0.0000   0.0000  138.904   8.8652  ?   ?  0.000000 8.865191 
1 1 1    9   35   13 o  209.021   10.012  513.579   47.834  513.579   47.834   0.0000   0.0000  209.021   10.012  ?   ?  0.000000 10.01186 
1 1 1    9   35   14 o   77.860   7.6476   71.141   13.474   71.141   13.474   0.0000   0.0000   77.860   7.6476  ?   ?  0.000000 7.647552 
1 1 1    9   35   15 o   84.035   7.1513   82.598   13.646   82.598   13.646   0.0000   0.0000   84.035   7.1513  ?   ?  0.000000 7.151294 
1 1 1    9   35   16 f  155.077   7.4240  280.543   26.316  280.543   26.316   0.0000   0.0000  155.077   7.4240  ?   ?  0.000000 7.423986 
1 1 1    9   35   17 o   70.613   14.282   62.563   22.325   62.563   22.325   0.0000   0.0000   70.613   14.282  ?   ?  0.000000 14.28247 
1 1 1    9   35   18 o  151.776   12.484  279.461   43.053  279.461   43.053   0.0000   0.0000  151.776   12.484  ?   ?  0.000000 12.48405 
1 1 1    9   35   19 o  109.958   7.2655  141.885   18.212  141.885   18.212   0.0000   0.0000  109.958   7.2655  ?   ?  0.000000 7.265468 
1 1 1    9   35   20 o   47.087   9.3058   27.161   9.6888   27.161   9.6888   0.0000   0.0000   47.087   9.3058  ?   ?  0.000000 9.305780 
1 1 1    9   35   21 o   48.802   8.6177   28.971   9.2887   28.971   9.2887   0.0000   0.0000   48.802   8.6177  ?   ?  0.000000 8.617740 
1 1 1    9   35   22 o   13.688   6.5338  -7.4294   5.7264  -7.4294   5.7264   0.0000   0.0000   13.688   6.5338  ?   ?  0.000000 6.533830 
1 1 1    9   35   23 o   65.710   9.5579   52.884   13.976   52.884   13.976   0.0000   0.0000   65.710   9.5579  ?   ?  0.000000 9.557934 
1 1 1    9   35   24 o   69.523   9.1533   59.028   14.234   59.028   14.234   0.0000   0.0000   69.523   9.1533  ?   ?  0.000000 9.153255 
1 1 1    9   35   25 o   27.986   9.2539   9.2022   6.9040   9.2022   6.9040   0.0000   0.0000   27.986   9.2539  ?   ?  0.000000 9.253923 
1 1 1    9   36    0 f  101.600   7.1207  120.368   16.480  138.213   23.324  102.577   23.288  108.219   9.4978   92.564   11.203 15.65565 14.68691 
1 1 1    9   36    1 o   58.765   9.2268   41.311   12.021   51.212   16.850   31.047   17.155   64.848   11.768   50.113   14.256 14.73479 18.48505 
1 1 1    9   36    2 o   48.337   13.441   28.804   15.431   28.804   15.431   0.0000   0.0000   48.337   13.441  ?   ?  0.000000 13.44053 
1 1 1    9   36    3 o   90.470   10.083   97.177   20.557   97.177   20.557   0.0000   0.0000   90.470   10.083  ?   ?  0.000000 10.08291 
1 1 1    9   36    4 o  125.077   6.9562  181.912   19.867  207.509   27.908  155.613   28.288  132.921   9.2159  114.440   10.915 18.48032 14.28510 
1 1 1    9   36    5 o  177.490   7.0906  365.929   28.793  413.709   39.490  311.704   42.070  187.907   9.1954  162.081   11.395 25.82629 14.64244 
1 1 1    9   36    6 o  155.220   9.6040  283.165   34.007  283.165   34.007   0.0000   0.0000  155.220   9.6040  ?   ?  0.000000 9.603982 
1 1 1    9   36    7 o  223.506   13.154  597.797   67.102  597.797   67.102   0.0000   0.0000  223.506   13.154  ?   ?  0.000000 13.15437 
1 1 1    9   36   10 o   89.875   7.7867   94.683   15.885   94.683   15.885   0.0000   0.0000   89.875   7.7867  ?   ?  0.000000 7.786667 
1 1 1    9   36   11 o   74.262   8.1103   65.037   13.583   65.037   13.583   0.0000   0.0000   74.262   8.1103  ?   ?  0.000000 8.110301 
1 1 1    9   36   12 o  107.363   7.2834  134.648   17.820  134.648   17.820   0.0000   0.0000  107.363   7.2834  ?   ?  0.000000 7.283398 
1 1 1    9   36   14 o  179.282   9.4333  379.533   38.634  379.533   38.634   0.0000   0.0000  179.282   9.4333  ?   ?  0.000000 9.433341 
1 1 1    9   36   15 o   91.877   7.7775   99.366   16.227   99.366   16.227   0.0000   0.0000   91.877   7.7775  ?   ?  0.000000 7.777490 
1 1 1    9   36   16 o   79.209   8.2083   74.391   14.689   74.391   14.689   0.0000   0.0000   79.209   8.2083  ?   ?  0.000000 8.208343 
1 1 1    9   36   17 o   58.372   9.2010   41.229   11.905   41.229   11.905   0.0000   0.0000   58.372   9.2010  ?   ?  0.000000 9.200970 
1 1 1    9   36   18 o   99.097   13.477  123.066   29.824  123.066   29.824   0.0000   0.0000   99.097   13.477  ?   ?  0.000000 13.47700 
1 1 1    9   36   19 o  106.919   7.1093  134.711   17.326  134.711   17.326   0.0000   0.0000  106.919   7.1093  ?   ?  0.000000 7.109286 
1 1 1    9   36   20 o   76.389   9.0492   70.511   15.539   70.511   15.539   0.0000   0.0000   76.389   9.0492  ?   ?  0.000000 9.049212 
1 1 1    9   36   21 o   25.979   9.8701   6.1720   8.1112   6.1720   8.1112   0.0000   0.0000   25.979   9.8701  ?   ?  0.000000 9.870075 
1 1 1    9   36   22 f   34.027   10.666   14.246   9.2538   14.246   9.2538   0.0000   0.0000   34.027   10.666  ?   ?  0.000000 10.66589 
1 1 1    9   36   23 o   40.570   9.7027   20.777   8.9020   20.777   8.9020   0.0000   0.0000   40.570   9.7027  ?   ?  0.000000 9.702712 
1 1 1    9   36   24 o   13.628   6.3648  -4.4677   4.9127  -4.4677   4.9127   0.0000   0.0000   13.628   6.3648  ?   ?  0.000000 6.364798 
1 1 1    9   36   25 o   18.125   7.3206   1.9479   4.6994   1.9479   4.6994   0.0000   0.0000   18.125   7.3206  ?   ?  0.000000 7.320576 
1 1 1    9   37    0 o   58.995   9.3730   41.840   12.253   52.000   17.138   31.216   17.525   65.110   11.921   50.021   14.466 15.08908 18.74474 
1 1 1    9   37    1 o  115.147   6.9227  154.599   18.189  152.845   25.314  156.471   26.154  113.525   9.8234  114.788   10.040 -1.263168 14.04632 
1 1 1    9   37    2 o  145.245   7.0035  245.721   23.251  259.743   32.559  231.128   33.213  148.307   9.6286  139.494   10.463 8.813370 14.21881 
1 1 1    9   37    3 o   38.727   13.143   17.037   13.916   17.037   13.916   0.0000   0.0000   38.727   13.143  ?   ?  0.000000 13.14269 
1 1 1    9   37    4 o   44.029   13.120   23.711   14.234   23.711   14.234   0.0000   0.0000   44.029   13.120  ?   ?  0.000000 13.12035 
1 1 1    9   37    5 o  128.775   6.9046  193.197   20.309  216.675   28.308  168.299   29.152  135.585   9.1613  118.757   10.827 16.82809 14.18276 
1 1 1    9   37    6 o   86.057   10.118   88.481   19.581   88.481   19.581   0.0000   0.0000   86.057   10.118  ?   ?  0.000000 10.11839 
1 1 1    9   37    7 o   24.841   10.377   1.7904   9.8616   1.7904   9.8616   0.0000   0.0000   24.841   10.377  ?   ?  0.000000 10.37675 
1 1 1    9   37    9 o   98.100   15.113  120.145   32.897  120.145   32.897   0.0000   0.0000   98.100   15.113  ?   ?  0.000000 15.11266 
1 1 1    9   37   10 o   74.980   8.4619   66.681   14.291   66.681   14.291   0.0000   0.0000   74.980   8.4619  ?   ?  0.000000 8.461917 
1 1 1    9   37   11 o   87.453   7.6595   90.020   15.201   90.020   15.201   0.0000   0.0000   87.453   7.6595  ?   ?  0.000000 7.659524 
1 1 1    9   37   12 o  206.173   7.8820  498.567   37.185  498.567   37.185   0.0000   0.0000  206.173   7.8820  ?   ?  0.000000 7.882004 
1 1 1    9   37   13 o   92.257   7.5032  100.226   15.732  100.226   15.732   0.0000   0.0000   92.257   7.5032  ?   ?  0.000000 7.503224 
1 1 1    9   37   14 o   53.102   13.380   35.900   16.279   35.900   16.279   0.0000   0.0000   53.102   13.380  ?   ?  0.000000 13.38038 
1 1 1    9   37   15 o  101.751   9.2928  123.998   21.437  123.998   21.437   0.0000   0.0000  101.751   9.2928  ?   ?  0.000000 9.292825 
1 1 1    9   37   16 o   60.570   9.8839   44.941   13.251   44.941   13.251   0.0000   0.0000   60.570   9.8839  ?   ?  0.000000 9.883944 
1 1 1    9   37   17 o   13.881   6.8430 -16.3481   7.7801 -16.3481   7.7801   0.0000   0.0000   13.881   6.8430  ?   ?  0.000000 6.843007 
1 1 1    9   37   18 o  137.009   7.3455  221.973   22.987  221.973   22.987   0.0000   0.0000  137.009   7.3455  ?   ?  0.000000 7.345468 
1 1 1    9   37   19 o   22.811   10.542  -8.6827   12.938  -8.6827   12.938   0.0000   0.0000   22.811   10.542  ?   ?  0.000000 10.54171 
1 1 1    9   37   20 o   37.057   9.8787   17.294   8.5445   17.294   8.5445   0.0000   0.0000   37.057   9.8787  ?   ?  0.000000 9.878727 
1 1 1    9   37   21 o   48.861   8.9638   29.621   9.6706   29.621   9.6706   0.0000   0.0000   48.861   8.9638  ?   ?  0.000000 8.963788 
1 1 1    9   37   22 o   34.111   13.690   10.313   16.321   10.313   16.321   0.0000   0.0000   34.111   13.690  ?   ?  0.000000 13.68971 
1 1 1    9   37   23 o   58.763   8.1880   42.333   10.731   42.333   10.731   0.0000   0.0000   58.763   8.1880  ?   ?  0.000000 8.187979 
1 1 1    9   37   24 o   39.882   9.1464   20.230   8.1838   20.230   8.1838   0.0000   0.0000   39.882   9.1464  ?   ?  0.000000 9.146356 
1 1 1    9   38    0 o  143.631   6.9435  241.200   22.795  252.192   31.611  229.291   32.902  145.635   9.5204  138.327   10.453 7.307678 14.13871 
1 1 1    9   38    1 o  156.156   6.9673  284.956   24.878  296.579   34.339  272.114   36.094  158.019   9.5235  150.766   10.509 7.252457 14.18217 
1 1 1    9   38    2 o   83.261   7.2823   81.551   13.760   91.293   19.198   71.258   19.732   87.280   9.7619   76.269   11.655 11.01149 15.20327 
1 1 1    9   38    3 o   41.363   9.9627   21.080   9.3339   15.977   13.086   26.365   13.317   37.358   12.744   45.922   12.373 -8.564583 17.76242 
1 1 1    9   38    4 o  122.984   9.3459  179.696   26.152  179.696   26.152   0.0000   0.0000  122.984   9.3459  ?   ?  0.000000 9.345935 
1 1 1    9   38    5 o   17.662   8.4618 -13.2889   9.7957 -13.2889   9.7957   0.0000   0.0000   17.662   8.4618  ?   ?  0.000000 8.461752 
1 1 1    9   38    6 o   40.180   12.601   19.597   12.914   19.597   12.914   0.0000   0.0000   40.180   12.601  ?   ?  0.000000 12.60087 
1 1 1    9   38    8 o   34.427   10.880   14.123   9.6104   14.123   9.6104   0.0000   0.0000   34.427   10.880  ?   ?  0.000000 10.88011 
1 1 1    9   38    9 o   41.594   16.888   13.082   25.159   13.082   25.159   0.0000   0.0000   41.594   16.888  ?   ?  0.000000 16.88794 
1 1 1    9   38   10 o   39.100   15.918   10.951   22.422   10.951   22.422   0.0000   0.0000   39.100   15.918  ?   ?  0.000000 15.91780 
1 1 1    9   38   11 o   65.760   8.4462   51.848   12.439   51.848   12.439   0.0000   0.0000   65.760   8.4462  ?   ?  0.000000 8.446188 
1 1 1    9   38   12 o   12.345   6.0709 -12.2780   6.0018 -12.2780   6.0018   0.0000   0.0000   12.345   6.0709  ?   ?  0.000000 6.070871 
1 1 1    9   38   13 o   72.253   9.1880   63.167   14.875   63.167   14.875   0.0000   0.0000   72.253   9.1880  ?   ?  0.000000 9.187973 
1 1 1    9   38   14 o  100.769   7.7996  120.713   17.877  120.713   17.877   0.0000   0.0000  100.769   7.7996  ?   ?  0.000000 7.799553 
1 1 1    9   38   15 o   53.562   12.011   36.672   14.383   36.672   14.383   0.0000   0.0000   53.562   12.011  ?   ?  0.000000 12.01062 
1 1 1    9   38   16 o   93.969   7.9570  105.598   16.980  105.598   16.980   0.0000   0.0000   93.969   7.9570  ?   ?  0.000000 7.957029 
1 1 1    9   38   17 o   73.776   8.1762   65.672   13.596   65.672   13.596   0.0000   0.0000   73.776   8.1762  ?   ?  0.000000 8.176171 
1 1 1    9   38   18 o   82.162   7.5581   80.919   14.076   80.919   14.076   0.0000   0.0000   82.162   7.5581  ?   ?  0.000000 7.558113 
1 1 1    9   38   19 o   93.444   14.009  115.481   29.086  115.481   29.086   0.0000   0.0000   93.444   14.009  ?   ?  0.000000 14.00922 
1 1 1    9   38   20 o   62.116   7.9489   46.981   11.060   46.981   11.060   0.0000   0.0000   62.116   7.9489  ?   ?  0.000000 7.948925 
1 1 1    9   38   21 o   46.734   9.1337   27.486   9.4346   27.486   9.4346   0.0000   0.0000   46.734   9.1337  ?   ?  0.000000 9.133718 
1 1 1    9   38   22 o   91.018   7.4439  100.170   15.397  100.170   15.397   0.0000   0.0000   91.018   7.4439  ?   ?  0.000000 7.443929 
1 1 1    9   38   23 o   53.916   10.585   37.782   12.616   37.782   12.616   0.0000   0.0000   53.916   10.585  ?   ?  0.000000 10.58478 
1 1 1    9   38   24 o   22.702   8.4917   5.1708   5.9517   5.1708   5.9517   0.0000   0.0000   22.702   8.4917  ?   ?  0.000000 8.491671 
1 1 1    9   38   25 o   0.0000   0.0000 -16.2877   2.3782 -16.2877   2.3782   0.0000   0.0000   0.0000   0.0000  ?   ?  0.000000 0.000000 
1 1 1    9   39    0 f  101.444   6.8149  121.088   15.756  114.969   21.483  128.212   23.180   97.539   9.7375  102.936   9.9468 -5.396881 13.91975 
1 1 1    9   39    1 o   42.316   10.218   22.341   9.7993   18.317   13.097   27.458   14.770   38.864   12.741   46.363   13.240 -7.499268 18.37475 
1 1 1    9   39    2 o   49.144   8.9021   29.493   9.6600   17.642   13.215   43.094   14.157   38.377   12.806   58.911   10.883 -20.53458 16.80604 
1 1 1    9   39    3 o   69.145   11.082   59.103   16.972   59.103   16.972   0.0000   0.0000   69.145   11.082  ?   ?  0.000000 11.08150 
1 1 1    9   39    4 f   96.063   6.6816  108.461   14.622   93.721   19.686  126.604   21.840   87.942   9.9385  102.635   9.3863 -14.69237 13.67028 
1 1 1    9   39    5 o   51.249   11.433   33.060   13.090   33.060   13.090   0.0000   0.0000   51.249   11.433  ?   ?  0.000000 11.43261 
1 1 1    9   39    7 o   41.337   11.412   21.503   11.169   21.503   11.169   0.0000   0.0000   41.337   11.412  ?   ?  0.000000 11.41230 
1 1 1    9   39    8 o   36.020   10.795   16.016   9.6144   16.016   9.6144   0.0000   0.0000   36.020   10.795  ?   ?  0.000000 10.79495 
1 1 1    9   39    9 o   23.691   9.9260   1.8187   9.0641   1.8187   9.0641   0.0000   0.0000   23.691   9.9260  ?   ?  0.000000 9.925979 
1 1 1    9   39   10 o  112.979   15.114  166.172   38.163  166.172   38.163   0.0000   0.0000  112.979   15.114  ?   ?  0.000000 15.11366 
1 1 1    9   39   11 o   40.976   15.827   17.704   21.090   17.704   21.090   0.0000   0.0000   40.976   15.827  ?   ?  0.000000 15.82735 
1 1 1    9   39   12 o   68.851   9.6263   58.194   14.779   58.194   14.779   0.0000   0.0000   68.851   9.6263  ?   ?  0.000000 9.626306 
1 1 1    9   39   13 o  112.913   8.0388  152.582   20.672  152.582   20.672   0.0000   0.0000  112.913   8.0388  ?   ?  0.000000 8.038849 
1 1 1    9   39   14 o   67.748   9.7072   56.713   14.646   56.713   14.646   0.0000   0.0000   67.748   9.7072  ?   ?  0.000000 9.707246 
1 1 1    9   39   15 o  125.883   9.4216  193.548   26.992  193.548   26.992   0.0000   0.0000  125.883   9.4216  ?   ?  0.000000 9.421580 
1 1 1    9   39   16 o   18.837   8.7388  -6.7349   9.0187  -6.7349   9.0187   0.0000   0.0000   18.837   8.7388  ?   ?  0.000000 8.738786 
1 1 1    9   39   17 f   21.914   9.3029   1.1265   8.1325   1.1265   8.1325   0.0000   0.0000   21.914   9.3029  ?   ?  0.000000 9.302921 
1 1 1    9   39   18 o   29.564   10.376   10.115   8.7012   10.115   8.7012   0.0000   0.0000   29.564   10.376  ?   ?  0.000000 10.37616 
1 1 1    9   39   19 o   39.566   11.393   20.546   10.892   20.546   10.892   0.0000   0.0000   39.566   11.393  ?   ?  0.000000 11.39276 
1 1 1    9   39   20 o   51.879   15.900   39.456   20.696   39.456   20.696   0.0000   0.0000   51.879   15.900  ?   ?  0.000000 15.89952 
1 1 1    9   39   21 o   43.674   9.4139   24.512   9.1472   24.512   9.1472   0.0000   0.0000   43.674   9.4139  ?   ?  0.000000 9.413892 
1 1 1    9   39   22 o   0.0000   0.0000 -18.7178   5.0463 -18.7178   5.0463   0.0000   0.0000   0.0000   0.0000  ?   ?  0.000000 0.000000 
1 1 1    9   39   23 o   19.390   8.5795  -1.2166   7.5272  -1.2166   7.5272   0.0000   0.0000   19.390   8.5795  ?   ?  0.000000 8.579476 
1 1 1    9   39   24 o   27.351   9.0159   9.2556   6.5551   9.2556   6.5551   0.0000   0.0000   27.351   9.0159  ?   ?  0.000000 9.015919 
1 1 1    9   39   25 o   40.564   10.978   22.363   10.455   22.363   10.455   0.0000   0.0000   40.564   10.978  ?   ?  0.000000 10.97772 
1 1 1    9   40    1 f   93.581   10.362  108.105   21.858   0.0000   0.0000  108.105   21.858  ?   ?    93.581   10.362 0.000000 10.36213 
1 1 1    9   40    2 o   26.183   10.825   3.4854   10.578   3.4854   10.578   0.0000   0.0000   26.183   10.825  ?   ?  0.000000 10.82550 
1 1 1    9   40    3 o  141.061   6.8091  235.065   21.954  227.306   29.997  244.014   32.217  136.699   9.6338  141.335   10.008 -4.635773 13.89145 
1 1 1    9   40    4 o   16.783   7.6823  -4.1463   6.6472  -0.9086   9.2464  -7.6093   9.5627   22.123   9.6572   19.257   8.9556 2.865637 13.17057 
1 1 1    9   40    6 o   22.138   9.8476  -2.6095   10.049  -2.6095   10.049   0.0000   0.0000   22.138   9.8476  ?   ?  0.000000 9.847635 
1 1 1    9   40    7 o   93.575   8.9397  106.248   18.944  106.248   18.944   0.0000   0.0000   93.575   8.9397  ?   ?  0.000000 8.939703 
1 1 1    9   40    8 o   79.741   8.1951   76.730   14.768   76.730   14.768   0.0000   0.0000   79.741   8.1951  ?   ?  0.000000 8.195141 
1 1 1    9   40    9 o   50.983   9.9477   32.633   11.209   32.633   11.209   0.0000   0.0000   50.983   9.9477  ?   ?  0.000000 9.947702 
1 1 1    9   40   10 o   21.920   9.3815   0.5499   8.3896   0.5499   8.3896   0.0000   0.0000   21.920   9.3815  ?   ?  0.000000 9.381482 
1 1 1    9   40   11 o   76.520   16.879   82.591   28.812   82.591   28.812   0.0000   0.0000   76.520   16.879  ?   ?  0.000000 16.87890 
1 1 1    9   40   12 o   42.680   16.425   21.811   22.654   21.811   22.654   0.0000   0.0000   42.680   16.425  ?   ?  0.000000 16.42520 
1 1 1    9   40   13 o   32.407   12.112   11.400   12.103   11.400   12.103   0.0000   0.0000   32.407   12.112  ?   ?  0.000000 12.11202 
1 1 1    9   40   14 o   56.684   10.273   40.863   12.858   40.863   12.858   0.0000   0.0000   56.684   10.273  ?   ?  0.000000 10.27332 
1 1 1    9   40   15 o   74.663   8.4779   68.442   14.254   68.442   14.254   0.0000   0.0000   74.663   8.4779  ?   ?  0.000000 8.477897 
1 1 1    9   40   16 o   32.018   11.490   12.045   10.722   12.045   10.722   0.0000   0.0000   32.018   11.490  ?   ?  0.000000 11.49011 
1 1 1    9   40   17 o   21.554   9.6035  -2.1061   9.5969  -2.1061   9.5969   0.0000   0.0000   21.554   9.6035  ?   ?  0.000000 9.603452 
1 1 1    9   40   18 o   31.484   10.343   12.446   8.6296   12.446   8.6296   0.0000   0.0000   31.484   10.343  ?   ?  0.000000 10.34297 
1 1 1    9   40   19 o   25.987   9.9315   6.7644   8.2434   6.7644   8.2434   0.0000   0.0000   25.987   9.9315  ?   ?  0.000000 9.931549 
1 1 1    9   40   20 o   21.527   10.084  -9.1222   12.486  -9.1222   12.486   0.0000   0.0000   21.527   10.084  ?   ?  0.000000 10.08426 
1 1 1    9   40   21 o   30.448   9.6864   11.874   7.6063   11.874   7.6063   0.0000   0.0000   30.448   9.6864  ?   ?  0.000000 9.686355 
1 1 1    9   40   22 o   26.792   10.057   7.8829   8.3626   7.8829   8.3626   0.0000   0.0000   26.792   10.057  ?   ?  0.000000 10.05660 
1 1 1    9   40   23 o   29.371   10.092   10.807   8.2101   10.807   8.2101   0.0000   0.0000   29.371   10.092  ?   ?  0.000000 10.09194 
1 1 1    9   40   24 o   55.445   10.486   41.121   12.840   41.121   12.840   0.0000   0.0000   55.445   10.486  ?   ?  0.000000 10.48624 
1 1 1    9   41    0 o  139.313   6.9377  231.540   22.087  237.212   30.085  224.908   32.530  138.651   9.5229  133.767   10.697 4.884628 14.32183 
1 1 1    9   41    2 f   19.250   8.8761  -5.9283   9.0994   0.0000   0.0000  -5.9283   9.0994  ?   ?    19.250   8.8761 0.000000 8.876132 
1 1 1    9   41    3 o   55.288   8.6982   37.812   10.661   35.514   14.414   40.587   15.840   51.801   12.319   55.206   12.770 -3.405212 17.74347 
1 1 1    9   41    4 o   38.383   12.225   18.994   12.113   0.0000   0.0000   18.994   12.113  ?   ?    38.383   12.225 0.000000 12.22535 
1 1 1    9   41    5 o   54.260   11.572   38.357   13.954   38.357   13.954   0.0000   0.0000   54.260   11.572  ?   ?  0.000000 11.57162 
1 1 1    9   41    6 o   69.981   10.225   61.681   15.920   61.681   15.920   0.0000   0.0000   69.981   10.225  ?   ?  0.000000 10.22543 
1 1 1    9   41    7 o   69.701   10.175   61.210   15.778   61.210   15.778   0.0000   0.0000   69.701   10.175  ?   ?  0.000000 10.17467 
1 1 1    9   41    8 o   39.333   11.873   20.231   11.599   20.231   11.599   0.0000   0.0000   39.333   11.873  ?   ?  0.000000 11.87254 
1 1 1    9   41    9 o   38.648   10.992   19.426   10.199   19.426   10.199   0.0000   0.0000   38.648   10.992  ?   ?  0.000000 10.99151 
1 1 1    9   41   10 o   44.400   12.406   26.420   13.113   26.420   13.113   0.0000   0.0000   44.400   12.406  ?   ?  0.000000 12.40600 
1 1 1    9   41   11 o   41.852   12.396   23.452   12.736   23.452   12.736   0.0000   0.0000   41.852   12.396  ?   ?  0.000000 12.39610 
1 1 1    9   41   12 o   42.087   16.931   21.354   25.028   21.354   25.028   0.0000   0.0000   42.087   16.931  ?   ?  0.000000 16.93122 
1 1 1    9   41   13 o   40.279   16.393   18.392   23.772   18.392   23.772   0.0000   0.0000   40.279   16.393  ?   ?  0.000000 16.39281 
1 1 1    9   41   14 o   21.744   9.3637   0.6041   8.4553   0.6041   8.4553   0.0000   0.0000   21.744   9.3637  ?   ?  0.000000 9.363707 
1 1 1    9   41   15 o   59.625   9.2637   45.072   12.251   45.072   12.251   0.0000   0.0000   59.625   9.2637  ?   ?  0.000000 9.263707 
1 1 1    9   41   16 o   58.010   9.6139   43.179   12.338   43.179   12.338   0.0000   0.0000   58.010   9.6139  ?   ?  0.000000 9.613915 
1 1 1    9   41   17 o   26.154   10.530   5.7227   9.6889   5.7227   9.6889   0.0000   0.0000   26.154   10.530  ?   ?  0.000000 10.52985 
1 1 1    9   41   18 o   35.477   10.857   16.840   9.6544   16.840   9.6544   0.0000   0.0000   35.477   10.857  ?   ?  0.000000 10.85689 
1 1 1    9   41   19 o   39.098   10.105   20.435   9.1222   20.435   9.1222   0.0000   0.0000   39.098   10.105  ?   ?  0.000000 10.10484 
1 1 1    9   41   20 o   15.388   7.2436  -6.0893   6.5809  -6.0893   6.5809   0.0000   0.0000   15.388   7.2436  ?   ?  0.000000 7.243606 
1 1 1    9   41   21 o   31.173   13.148   8.2445   16.071   8.2445   16.071   0.0000   0.0000   31.173   13.148  ?   ?  0.000000 13.14798 
1 1 1    9   41   22 f   17.132   7.7758  -2.7444   6.6278  -2.7444   6.6278   0.0000   0.0000   17.132   7.7758  ?   ?  0.000000 7.775850 
1 1 1    9   42    1 o  118.797   6.8148  169.709   18.481  177.857   25.337  160.443   27.017  119.222   9.3449  111.810   10.670 7.411728 14.18353 
1 1 1    9   42    2 o   54.867   12.977   41.433   16.064   0.0000   0.0000   41.433   16.064  ?   ?    54.867   12.977 0.000000 12.97671 
1 1 1    9   42    3 f   26.217   10.751   4.7427   10.322   0.0000   0.0000   4.7427   10.322  ?   ?    26.217   10.751 0.000000 10.75147 
1 1 1    9   42    4 o   23.003   9.0156   4.5010   6.9218  -4.1469   10.187   11.918   9.4341   21.185   9.6251   31.241   10.815 -10.05654 14.47742 
1 1 1    9   42    5 o   60.316   10.958   47.534   14.594   47.534   14.594   0.0000   0.0000   60.316   10.958  ?   ?  0.000000 10.95832 
1 1 1    9   42    6 o   33.635   11.216   14.402   10.136   14.402   10.136   0.0000   0.0000   33.635   11.216  ?   ?  0.000000 11.21578 
1 1 1    9   42    7 o   15.690   7.5243 -10.0065   7.7876 -10.0065   7.7876   0.0000   0.0000   15.690   7.5243  ?   ?  0.000000 7.524294 
1 1 1    9   42    8 o   48.218   11.447   31.139   12.462   31.139   12.462   0.0000   0.0000   48.218   11.447  ?   ?  0.000000 11.44657 
1 1 1    9   42    9 o   33.473   12.544   13.221   13.000   13.221   13.000   0.0000   0.0000   33.473   12.544  ?   ?  0.000000 12.54382 
1 1 1    9   42   10 f   39.307   12.527   20.992   12.717   20.992   12.717   0.0000   0.0000   39.307   12.527  ?   ?  0.000000 12.52670 
1 1 1    9   42   11 o   57.781   11.051   44.216   14.105   44.216   14.105   0.0000   0.0000   57.781   11.051  ?   ?  0.000000 11.05082 
1 1 1    9   42   12 o   33.999   12.279   14.589   12.269   14.589   12.269   0.0000   0.0000   33.999   12.279  ?   ?  0.000000 12.27933 
1 1 1    9   42   13 o   27.057   12.759 -12.7866   20.581 -12.7866   20.581   0.0000   0.0000   27.057   12.759  ?   ?  0.000000 12.75923 
1 1 1    9   42   14 o   50.999   17.923   43.654   25.966   43.654   25.966   0.0000   0.0000   50.999   17.923  ?   ?  0.000000 17.92255 
1 1 1    9   42   15 o   32.529   10.854   13.842   9.4932   13.842   9.4932   0.0000   0.0000   32.529   10.854  ?   ?  0.000000 10.85426 
1 1 1    9   42   16 o   30.809   10.814   12.060   9.4503   12.060   9.4503   0.0000   0.0000   30.809   10.814  ?   ?  0.000000 10.81359 
1 1 1    9   42   17 o   27.553   10.394   8.5783   8.9573   8.5783   8.9573   0.0000   0.0000   27.553   10.394  ?   ?  0.000000 10.39382 
1 1 1    9   42   18 o   19.641   8.9763  -3.8007   9.0268  -3.8007   9.0268   0.0000   0.0000   19.641   8.9763  ?   ?  0.000000 8.976333 
1 1 1    9   42   19 o   54.311   9.4869   38.765   11.382   38.765   11.382   0.0000   0.0000   54.311   9.4869  ?   ?  0.000000 9.486922 
1 1 1    9   42   20 o   55.942   9.0116   40.713   11.164   40.713   11.164   0.0000   0.0000   55.942   9.0116  ?   ?  0.000000 9.011648 
1 1 1    9   42   21 o   26.785   11.964   0.8803   14.994   0.8803   14.994   0.0000   0.0000   26.785   11.964  ?   ?  0.000000 11.96434 
1 1 1    9   43    0 o   34.879   10.927   16.345   9.7137   24.624   15.501   10.993   12.464   41.182   13.872   31.190   12.135 9.992109 18.43017 
1 1 1    9   43    1 o   31.347   11.725   11.798   11.347   0.0000   0.0000   11.798   11.347  ?   ?    31.347   11.725 0.000000 11.72512 
1 1 1    9   43    2 o   53.858   8.4501   36.748   10.090   36.355   13.301   37.280   15.486   51.550   11.543   50.997   13.159 0.5535355 17.50405 
1 1 1    9   43    3 o   42.776   12.465   25.763   12.967   0.0000   0.0000   25.763   12.967  ?   ?    42.776   12.465 0.000000 12.46461 
1 1 1    9   43    4 o   57.113   12.620   45.626   16.083   0.0000   0.0000   45.626   16.083  ?   ?    57.113   12.620 0.000000 12.62035 
1 1 1    9   43    5 o   62.638   10.259   51.442   14.222   51.442   14.222   0.0000   0.0000   62.638   10.259  ?   ?  0.000000 10.25939 
1 1 1    9   43    6 o   23.130   9.9786   1.2615   9.6357   1.2615   9.6357   0.0000   0.0000   23.130   9.9786  ?   ?  0.000000 9.978609 
1 1 1    9   43    7 o   46.688   10.166   28.943   10.571   28.943   10.571   0.0000   0.0000   46.688   10.166  ?   ?  0.000000 10.16592 
1 1 1    9   43    8 o   45.502   11.898   28.872   12.549   28.872   12.549   0.0000   0.0000   45.502   11.898  ?   ?  0.000000 11.89780 
1 1 1    9   43   10 o   31.486   12.605   10.691   13.803   10.691   13.803   0.0000   0.0000   31.486   12.605  ?   ?  0.000000 12.60530 
1 1 1    9   43   11 o   43.102   11.832   26.128   12.044   26.128   12.044   0.0000   0.0000   43.102   11.832  ?   ?  0.000000 11.83167 
1 1 1    9   43   12 o   25.477   12.283 -20.0542   21.408 -20.0542   21.408   0.0000   0.0000   25.477   12.283  ?   ?  0.000000 12.28334 
1 1 1    9   43   13 o   23.550   9.9599   2.9011   9.2629   2.9011   9.2629   0.0000   0.0000   23.550   9.9599  ?   ?  0.000000 9.959891 
1 1 1    9   43   14 o   30.443   13.979  -1.2712   22.244  -1.2712   22.244   0.0000   0.0000   30.443   13.979  ?   ?  0.000000 13.97932 
1 1 1    9   43   15 o   28.997   10.665   10.346   9.3152   10.346   9.3152   0.0000   0.0000   28.997   10.665  ?   ?  0.000000 10.66482 
1 1 1    9   43   16 o   42.992   10.965   25.823   10.839   25.823   10.839   0.0000   0.0000   42.992   10.965  ?   ?  0.000000 10.96461 
1 1 1    9   43   17 o   35.475   11.025   17.548   9.9102   17.548   9.9102   0.0000   0.0000   35.475   11.025  ?   ?  0.000000 11.02524 
1 1 1    9   43   18 o   28.286   11.235   8.7105   10.878   8.7105   10.878   0.0000   0.0000   28.286   11.235  ?   ?  0.000000 11.23476 
1 1 1    9   43   19 o   23.279   9.6664   3.9039   8.4838   3.9039   8.4838   0.0000   0.0000   23.279   9.6664  ?   ?  0.000000 9.666374 
1 1 1    9   43   20 o   12.067   5.9438 -11.3071   5.8314 -11.3071   5.8314   0.0000   0.0000   12.067   5.9438  ?   ?  0.000000 5.943771 
1 1 1    9   44    1 o   36.006   10.666   18.015   9.4290   15.597   14.934   19.618   12.159   34.176   13.286   36.887   12.284 -2.710712 18.09439 
1 1 1    9   44    2 o   42.476   14.728   28.584   17.499   28.584   17.499   0.0000   0.0000   42.476   14.728  ?   ?  0.000000 14.72755 
1 1 1    9   44    3 o   44.616   9.2981   26.437   9.2013   31.868   13.037   21.047   12.988   47.028   12.042   38.006   12.696 9.021423 17.49873 
1 1 1    9   44    4 o   17.107   8.1483  -9.0918   8.8075  -9.0918   8.8075   0.0000   0.0000   17.107   8.1483  ?   ?  0.000000 8.148335 
1 1 1    9   44    6 o   49.738   14.659   39.116   17.848   39.116   17.848   0.0000   0.0000   49.738   14.659  ?   ?  0.000000 14.65928 
1 1 1    9   44    7 o   25.672   11.202   2.3384   12.432   2.3384   12.432   0.0000   0.0000   25.672   11.202  ?   ?  0.000000 11.20229 
1 1 1    9   44    8 o   79.441   9.4925   82.888   16.946   82.888   16.946   0.0000   0.0000   79.441   9.4925  ?   ?  0.000000 9.492487 
1 1 1    9   44    9 o   16.260   8.0109 -19.2174   10.613 -19.2174   10.613   0.0000   0.0000   16.260   8.0109  ?   ?  0.000000 8.010944 
1 1 1    9   44   10 o   28.628   11.751   8.0745   12.343   8.0745   12.343   0.0000   0.0000   28.628   11.751  ?   ?  0.000000 11.75071 
1 1 1    9   44   11 o   24.613   10.590   2.9244   10.797   2.9244   10.797   0.0000   0.0000   24.613   10.590  ?   ?  0.000000 10.59011 
1 1 1    9   44   12 o   30.917   11.133   12.658   10.075   12.658   10.075   0.0000   0.0000   30.917   11.133  ?   ?  0.000000 11.13256 
1 1 1    9   44   13 f   29.783   11.049   11.312   10.036   11.312   10.036   0.0000   0.0000   29.783   11.049  ?   ?  0.000000 11.04896 
1 1 1    9   44   14 o   20.149   9.1330  -2.4922   9.1067  -2.4922   9.1067   0.0000   0.0000   20.149   9.1330  ?   ?  0.000000 9.132963 
1 1 1    9   44   15 o   31.083   14.099   3.9370   21.748   3.9370   21.748   0.0000   0.0000   31.083   14.099  ?   ?  0.000000 14.09900 
1 1 1    9   44   16 o   21.543   9.3954   0.9774   8.7347   0.9774   8.7347   0.0000   0.0000   21.543   9.3954  ?   ?  0.000000 9.395439 
1 1 1    9   44   17 o   45.623   10.750   29.575   11.057   29.575   11.057   0.0000   0.0000   45.623   10.750  ?   ?  0.000000 10.74986 
1 1 1    9   44   18 o   45.964   10.577   30.086   10.913   30.086   10.913   0.0000   0.0000   45.964   10.577  ?   ?  0.000000 10.57671 
1 1 1    9   44   19 o   36.141   11.631   19.641   10.944   19.641   10.944   0.0000   0.0000   36.141   11.631  ?   ?  0.000000 11.63143 
1 1 1    9   45    0 o   22.986   9.5588   4.0913   8.3134   1.8471   13.922   5.3352   10.364   25.789   11.523   25.266   10.602 0.5230618 15.65836 
1 1 1    9   45    1 o   39.746   14.527   26.546   17.242   26.546   17.242   0.0000   0.0000   39.746   14.527  ?   ?  0.000000 14.52730 
1 1 1    9   45    2 o   34.438   13.224   17.536   14.662   17.536   14.662   0.0000   0.0000   34.438   13.224  ?   ?  0.000000 13.22417 
1 1 1    9   45    3 o   38.590   11.333   21.855   10.683   16.901   14.462   27.803   15.848   34.082   13.122   41.198   14.025 -7.116142 19.20626 
1 1 1    9   45    4 o   25.754   10.043   7.4094   8.5543   11.374   10.862   0.9335   13.881   29.731   11.391   25.541   11.453 4.189201 16.15292 
1 1 1    9   45    5 o   40.446   14.473   27.109   17.000   27.109   17.000   0.0000   0.0000   40.446   14.473  ?   ?  0.000000 14.47320 
1 1 1    9   45    6 o   24.235   11.875 -25.0092   22.311 -25.0092   22.311   0.0000   0.0000   24.235   11.875  ?   ?  0.000000 11.87461 
1 1 1    9   45    7 o   57.149   12.091   48.054   15.345   48.054   15.345   0.0000   0.0000   57.149   12.091  ?   ?  0.000000 12.09071 
1 1 1    9   45    8 o   25.555   11.037   3.8881   11.815   3.8881   11.815   0.0000   0.0000   25.555   11.037  ?   ?  0.000000 11.03722 
1 1 1    9   45    9 o   51.356   11.399   38.088   13.070   38.088   13.070   0.0000   0.0000   51.356   11.399  ?   ?  0.000000 11.39943 
1 1 1    9   45   10 o   30.341   11.865   11.733   11.967   11.733   11.967   0.0000   0.0000   30.341   11.865  ?   ?  0.000000 11.86538 
1 1 1    9   45   11 o   35.789   12.970   19.342   13.703   19.342   13.703   0.0000   0.0000   35.789   12.970  ?   ?  0.000000 12.97021 
1 1 1    9   45   12 o   32.229   11.528   14.660   10.783   14.660   10.783   0.0000   0.0000   32.229   11.528  ?   ?  0.000000 11.52772 
1 1 1    9   45   13 o   17.520   8.3274  -8.2811   9.1030  -8.2811   9.1030   0.0000   0.0000   17.520   8.3274  ?   ?  0.000000 8.327371 
1 1 1    9   45   14 o   27.070   10.623   8.6385   9.6214   8.6385   9.6214   0.0000   0.0000   27.070   10.623  ?   ?  0.000000 10.62336 
1 1 1    9   45   15 o   20.988   9.3410  -0.0521   9.0536  -0.0521   9.0536   0.0000   0.0000   20.988   9.3410  ?   ?  0.000000 9.340970 
1 1 1    9   45   16 o   20.971   10.373 -27.1729   18.417 -27.1729   18.417   0.0000   0.0000   20.971   10.373  ?   ?  0.000000 10.37301 
1 1 1    9   45   17 o   53.032   10.367   40.187   12.151   40.187   12.151   0.0000   0.0000   53.032   10.367  ?   ?  0.000000 10.36652 
1 1 1    9   45   18 o   43.898   10.563   28.216   10.501   28.216   10.501   0.0000   0.0000   43.898   10.563  ?   ?  0.000000 10.56324 
1 1 1    9   46    0 o   28.453   10.675   11.035   9.4211  -4.9257   16.027   19.462   11.646   24.195   11.363   35.204   12.022 -11.00937 16.54180 
1 1 1    9   46    1 o   18.196   8.5581  -6.1024   9.1500 -10.4518   12.750  -1.4842   13.138   20.208   9.6741   23.512   10.777 -3.303305 14.48199 
1 1 1    9   46    2 o   36.680   13.445   22.320   14.785   22.320   14.785   0.0000   0.0000   36.680   13.445  ?   ?  0.000000 13.44488 
1 1 1    9   46    3 o   42.066   13.881   30.259   15.536   30.259   15.536   0.0000   0.0000   42.066   13.881  ?   ?  0.000000 13.88072 
1 1 1    9   46    4 o   31.407   11.886   14.180   11.736   14.180   11.736   0.0000   0.0000   31.407   11.886  ?   ?  0.000000 11.88615 
1 1 1    9   46    5 o   20.903   10.044 -12.2038   14.030 -12.2038   14.030   0.0000   0.0000   20.903   10.044  ?   ?  0.000000 10.04365 
1 1 1    9   46    6 o   31.508   12.568   13.839   13.669   13.839   13.669   0.0000   0.0000   31.508   12.568  ?   ?  0.000000 12.56762 
1 1 1    9   46    7 o   21.585   10.759 -35.7346   21.349 -35.7346   21.349   0.0000   0.0000   21.585   10.759  ?   ?  0.000000 10.75871 
1 1 1    9   46    8 o   41.124   12.308   26.546   12.505   26.546   12.505   0.0000   0.0000   41.124   12.308  ?   ?  0.000000 12.30848 
1 1 1    9   46    9 o   45.793   11.572   31.636   12.151   31.636   12.151   0.0000   0.0000   45.793   11.572  ?   ?  0.000000 11.57201 
1 1 1    9   46   10 o   25.779   10.793   6.3343   10.706   6.3343   10.706   0.0000   0.0000   25.779   10.793  ?   ?  0.000000 10.79325 
1 1 1    9   46   11 o   38.003   11.939   22.640   11.588   22.640   11.588   0.0000   0.0000   38.003   11.939  ?   ?  0.000000 11.93871 
1 1 1    9   46   12 o   33.141   12.538   17.140   13.056   17.140   13.056   0.0000   0.0000   33.141   12.538  ?   ?  0.000000 12.53800 
1 1 1    9   46   13 o   34.113   11.901   18.265   11.437   18.265   11.437   0.0000   0.0000   34.113   11.901  ?   ?  0.000000 11.90149 
1 1 1    9   46   14 o   23.478   10.048   4.0693   9.6250   4.0693   9.6250   0.0000   0.0000   23.478   10.048  ?   ?  0.000000 10.04819 
1 1 1    9   46   15 o   24.997   10.433   6.3023   9.9570   6.3023   9.9570   0.0000   0.0000   24.997   10.433  ?   ?  0.000000 10.43317 
1 1 1    9   46   16 o   27.506   12.996  -1.4433   21.546  -1.4433   21.546   0.0000   0.0000   27.506   12.996  ?   ?  0.000000 12.99638 
1 1 1    9   46   17 o   37.178   11.888   22.123   11.445   22.123   11.445   0.0000   0.0000   37.178   11.888  ?   ?  0.000000 11.88776 
1 1 1    9   47    0 o   32.416   11.511   16.763   10.734   3.4828   14.844   31.317   15.540   25.730   11.662   41.012   13.889 -15.28244 18.13544 
1 1 1    9   47    1 o   22.041   10.022  -0.2589   11.069 -14.4948   15.578   14.259   15.731   20.941   10.186   30.777   12.996 -9.835987 16.51225 
1 1 1    9   47    2 o   31.712   11.657   15.776   11.127   10.524   16.001   20.692   15.483   29.189   12.724   34.346   13.477 -5.156790 18.53428 
1 1 1    9   47    4 f   16.478   7.9688 -10.5700   9.1787 -10.5700   9.1787   0.0000   0.0000   16.478   7.9688  ?   ?  0.000000 7.968808 
1 1 1    9   47    5 o   24.778   10.808   4.6625   11.562   4.6625   11.562   0.0000   0.0000   24.778   10.808  ?   ?  0.000000 10.80795 
1 1 1    9   47    6 o   41.498   12.087   28.114   12.196   28.114   12.196   0.0000   0.0000   41.498   12.087  ?   ?  0.000000 12.08699 
1 1 1    9   47    7 o   37.436   12.062   23.093   11.766   23.093   11.766   0.0000   0.0000   37.436   12.062  ?   ?  0.000000 12.06175 
1 1 1    9   47    8 o   24.099   11.900 -22.5225   23.881 -22.5225   23.881   0.0000   0.0000   24.099   11.900  ?   ?  0.000000 11.90038 
1 1 1    9   47    9 o   32.978   11.946   17.643   11.622   17.643   11.622   0.0000   0.0000   32.978   11.946  ?   ?  0.000000 11.94570 
1 1 1    9   47   10 f   22.069   9.9090   0.8827   10.430   0.8827   10.430   0.0000   0.0000   22.069   9.9090  ?   ?  0.000000 9.908989 
1 1 1    9   47   11 o   16.364   7.9248 -10.6623   9.1596 -10.6623   9.1596   0.0000   0.0000   16.364   7.9248  ?   ?  0.000000 7.924816 
1 1 1    9   47   12 o   36.520   12.286   22.552   12.160   22.552   12.160   0.0000   0.0000   36.520   12.286  ?   ?  0.000000 12.28610 
1 1 1    9   47   13 o   0.0000   0.0000 -27.4786   6.1205 -27.4786   6.1205   0.0000   0.0000   0.0000   0.0000  ?   ?  0.000000 0.000000 
1 1 1    9   47   14 o   20.587   9.3880  -1.2073   9.8041  -1.2073   9.8041   0.0000   0.0000   20.587   9.3880  ?   ?  0.000000 9.388000 
1 1 1    9   47   15 o   19.102   8.7651  -2.3102   8.7231  -2.3102   8.7231   0.0000   0.0000   19.102   8.7651  ?   ?  0.000000 8.765099 
1 1 1    9   48    0 o   32.834   11.628   18.834   10.946   15.882   15.015   22.182   15.992   29.993   12.682   33.094   13.454 -3.100904 18.48952 
1 1 1    9   48    1 o   28.546   10.788   12.903   9.6590   20.752   12.347   0.5245   15.506   33.743   12.300   24.110   11.276 9.633390 16.68598 
1 1 1    9   48    2 o   25.855   10.300   9.3547   9.1688   11.579   11.637   5.7137   14.889   27.734   11.399   25.737   11.671 1.996222 16.31424 
1 1 1    9   48    3 o   29.448   10.610   13.719   9.1532   20.158   11.599   3.0871   14.903   33.875   11.972   24.848   11.422 9.026964 16.54657 
1 1 1    9   48    4 o   37.854   12.906   26.668   13.420   26.668   13.420   0.0000   0.0000   37.854   12.906  ?   ?  0.000000 12.90558 
1 1 1    9   48    5 o   25.335   10.481   8.1367   9.9228   8.1367   9.9228   0.0000   0.0000   25.335   10.481  ?   ?  0.000000 10.48108 
1 1 1    9   48    6 o   30.381   11.311   15.074   10.536   15.074   10.536   0.0000   0.0000   30.381   11.311  ?   ?  0.000000 11.31119 
1 1 1    9   48    7 o   32.339   11.503   17.549   10.721   17.549   10.721   0.0000   0.0000   32.339   11.503  ?   ?  0.000000 11.50256 
1 1 1    9   48    8 o   26.299   11.184   8.6572   11.788   8.6572   11.788   0.0000   0.0000   26.299   11.184  ?   ?  0.000000 11.18368 
1 1 1    9   48    9 o   25.558   12.486  -9.6623   24.135  -9.6623   24.135   0.0000   0.0000   25.558   12.486  ?   ?  0.000000 12.48628 
1 1 1    9   48   10 o   29.307   11.437   13.429   11.101   13.429   11.101   0.0000   0.0000   29.307   11.437  ?   ?  0.000000 11.43736 
1 1 1    9   48   11 o   34.136   11.682   19.518   10.999   19.518   10.999   0.0000   0.0000   34.136   11.682  ?   ?  0.000000 11.68235 
1 1 1    9   49    0 o   21.242   10.153  -4.3467   13.924   0.0000   0.0000  -4.3467   13.924  ?   ?    21.242   10.153 0.000000 10.15299 
1 1 1    9   49    1 o   26.285   10.559   10.701   9.7190  -0.0001   12.787   25.341   14.956   22.072   10.295   34.354   13.313 -12.28235 16.82904 
1 1 1    9   49    2 o   23.215   9.8631   6.1911   9.1539   13.509   11.812  -4.8111   14.483   28.238   11.532   21.578   10.325 6.660620 15.47836 
1 1 1    9   49    3 o   16.088   7.8916 -12.9281   9.9395 -12.9281   9.9395   0.0000   0.0000   16.088   7.8916  ?   ?  0.000000 7.891597 
1 1 1    9   49    4 o   15.576   7.5404  -8.8811   8.2732  -8.8811   8.2732   0.0000   0.0000   15.576   7.5404  ?   ?  0.000000 7.540417 
1 1 1    9   49    5 f   27.743   11.403   12.175   11.644   12.175   11.644   0.0000   0.0000   27.743   11.403  ?   ?  0.000000 11.40288 
1 1 1   10  -44    6 o   47.141   14.772   32.843   17.751   32.843   17.751   0.0000   0.0000   47.141   14.772  ?   ?  0.000000 14.77157 
1 1 1   10  -44    7 o   24.635   11.301  -5.5131   14.487  -5.5131   14.487   0.0000   0.0000   24.635   11.301  ?   ?  0.000000 11.30092 
1 1 1   10  -44    8 o   61.433   9.4099   48.415   12.831   48.983   18.856   47.926   17.509   57.936   14.288   58.053   13.425 -0.1162682 19.60535 
1 1 1   10  -44    9 o   15.189   7.3478 -11.3200   7.8198 -16.7597   14.501  -9.0897   9.2855   21.125   10.166   17.903   8.4806 3.221966 13.23874 
1 1 1   10  -44   10 o   44.448   10.825   26.684   10.925   7.0331   17.329   39.650   14.076   31.587   13.500   53.784   11.746 -22.19633 17.89448 
1 1 1   10  -44   11 o   24.598   10.714   1.1308   11.326   0.0000   0.0000   1.1308   11.326  ?   ?    24.598   10.714 0.000000 10.71380 
1 1 1   10  -44   12 o   34.280   12.696   15.123   13.241   0.0000   0.0000   15.123   13.241  ?   ?    34.280   12.696 0.000000 12.69593 
1 1 1   10  -44   13 o   21.375   9.3054   0.3332   8.5353   6.7170   13.016  -4.4835   11.306   28.796   11.966   21.894   10.021 6.901762 15.60800 
1 1 1   10  -44   14 o   21.744   9.4327   0.6937   8.7064  -3.8628   12.916   4.4886   11.787   23.624   10.774   26.660   11.253 -3.035425 15.57903 
1 1 1   10  -43    0 o   28.335   12.305   2.0910   14.848   2.0910   14.848   0.0000   0.0000   28.335   12.305  ?   ?  0.000000 12.30516 
1 1 1   10  -43    1 o   59.037   13.915   49.033   18.523   0.0000   0.0000   49.033   18.523  ?   ?    59.037   13.915 0.000000 13.91518 
1 1 1   10  -43    2 o   35.731   13.468   15.502   15.033   0.0000   0.0000   15.502   15.033  ?   ?    35.731   13.468 0.000000 13.46817 
1 1 1   10  -43    3 o   37.042   11.366   18.206   10.572   2.5961   15.444   31.967   14.501   28.901   12.550   47.968   12.906 -19.06705 18.00189 
1 1 1   10  -43    4 o   57.348   10.501   42.892   13.296   45.438   19.943   40.856   17.839   55.514   15.219   53.279   14.306 2.234119 20.88737 
1 1 1   10  -43    5 o   45.130   10.956   27.163   11.219   18.080   16.341   35.263   15.431   37.587   14.068   50.114   13.237 -12.52687 19.31694 
1 1 1   10  -43    6 o   53.083   10.635   37.063   12.491   24.021   17.498   50.613   17.835   41.464   14.700   60.258   13.271 -18.79370 19.80424 
1 1 1   10  -43    7 o   22.742   10.023  -0.7138   10.176   3.1398   17.266  -2.7651   12.597   30.232   13.197   24.135   10.859 6.097857 17.09017 
1 1 1   10  -43    8 o   28.998   12.918   0.0003   17.355   0.0003   17.355   0.0000   0.0000   28.998   12.918  ?   ?  0.000000 12.91773 
1 1 1   10  -43    9 o   67.142   9.2175   57.233   13.813   65.622   21.725   51.540   17.897   67.516   14.471   60.663   13.242 6.852558 19.61540 
1 1 1   10  -43   10 o   37.941   10.817   19.277   9.8667   18.823   14.274   19.692   13.654   37.455   13.277   38.040   13.016 -0.5847702 18.59324 
1 1 1   10  -43   11 o   54.479   9.2268   38.057   11.113   12.947   16.047   61.192   15.403   34.124   13.615   68.697   10.080 -34.57380 16.94076 
1 1 1   10  -43   13 o   39.276   13.274   21.685   14.194   0.0000   0.0000   21.685   14.194  ?   ?    39.276   13.274 0.000000 13.27372 
1 1 1   10  -43   14 o   21.815   9.2277   1.9424   7.9535   7.5511   13.432  -1.0861   9.8699   29.593   12.214   22.041   9.7846 7.551697 15.64966 
1 1 1   10  -43   15 o   22.580   10.042  -1.0893   10.444   0.0000   0.0000  -1.0893   10.444  ?   ?    22.580   10.042 0.000000 10.04204 
1 1 1   10  -43   16 o   39.928   10.232   21.497   9.4080  -1.9124   14.571   38.233   12.320   25.766   11.628   53.467   10.426 -27.70078 15.61788 
1 1 1   10  -43   17 o   29.203   10.097   10.755   8.2227   12.509   14.214   9.8728   10.081   32.628   12.879   29.143   11.019 3.484682 16.94975 
1 1 1   10  -43   18 o   25.229   11.311  -0.9716   13.536  -0.9716   13.536   0.0000   0.0000   25.229   11.311  ?   ?  0.000000 11.31117 
1 1 1   10  -43   19 o   32.373   12.928   12.215   14.481   12.215   14.481   0.0000   0.0000   32.373   12.928  ?   ?  0.000000 12.92787 
1 1 1   10  -43   20 o   32.846   13.197   12.784   15.184   12.784   15.184   0.0000   0.0000   32.846   13.197  ?   ?  0.000000 13.19673 
1 1 1   10  -42    0 o   57.713   9.3474   42.030   11.944   22.060   17.996   57.755   15.969   40.870   14.856   66.912   10.777 -26.04206 18.35313 
1 1 1   10  -42    1 o   34.689   11.340   15.377   10.379  -5.7883   15.897   31.101   13.702   26.124   11.929   47.945   12.381 -21.82095 17.19250 
1 1 1   10  -42    2 o   26.037   11.352   0.5521   12.743   0.0000   0.0000   0.5521   12.743  ?   ?    26.037   11.352 0.000000 11.35210 
1 1 1   10  -42    3 o   31.896   12.625   9.8967   13.693   0.0000   0.0000   9.8967   13.693  ?   ?    31.896   12.625 0.000000 12.62527 
1 1 1   10  -42    4 o   42.158   11.275   23.535   11.109   26.031   16.214   21.326   15.251   43.458   14.171   40.060   13.755 3.397930 19.74904 
1 1 1   10  -42    5 o   38.870   11.873   19.997   11.553   29.725   18.245   13.486   14.926   45.883   15.037   34.711   13.339 11.17154 20.10117 
1 1 1   10  -42    6 o   44.679   14.386   27.821   16.740   27.821   16.740   0.0000   0.0000   44.679   14.386  ?   ?  0.000000 14.38611 
1 1 1   10  -42    8 o   45.851   10.613   27.502   10.934   18.569   16.860   33.987   14.365   38.445   14.310   50.007   12.552 -11.56236 19.03442 
1 1 1   10  -42   10 o   49.706   13.640   34.585   16.011   34.585   16.011   0.0000   0.0000   49.706   13.640  ?   ?  0.000000 13.64029 
1 1 1   10  -42   11 o   71.110   12.149   67.432   19.094   67.432   19.094   0.0000   0.0000   71.110   12.149  ?   ?  0.000000 12.14876 
1 1 1   10  -42   12 o   31.935   10.848   12.748   9.4801   25.532   14.062   2.0957   12.836   42.936   13.096   26.711   11.520 16.22502 17.44165 
1 1 1   10  -42   13 o   18.318   8.4064  -4.5054   8.0272  -1.8373   12.670  -6.2944   10.375   24.647   11.005   20.395   9.4303 4.252043 14.49248 
1 1 1   10  -42   14 o   35.099   12.559   15.770   12.801   0.0000   0.0000   15.770   12.801  ?   ?    35.099   12.559 0.000000 12.55931 
1 1 1   10  -42   15 o   41.206   10.389   22.571   9.8096   20.957   15.194   23.726   12.846   39.062   13.711   41.346   12.497 -2.284447 18.55205 
1 1 1   10  -42   16 o   47.540   9.9703   29.687   10.518   33.292   16.087   26.994   13.901   47.833   13.868   43.645   12.956 4.187595 18.97848 
1 1 1   10  -42   17 o   19.988   8.9463  -1.9975   8.4287   14.162   13.761 -11.7009   10.663   33.879   12.859   18.614   8.8935 15.26477 15.63517 
1 1 1   10  -42   18 o   30.068   10.570   11.288   9.0326   7.1277   14.533   13.907   11.530   29.961   12.562   32.953   11.904 -2.992266 17.30580 
1 1 1   10  -42   19 o   34.637   11.028   16.224   9.8577   31.090   15.408   5.9224   12.826   45.808   13.651   28.167   11.805 17.64047 18.04723 
1 1 1   10  -42   20 o   25.039   11.261  -1.4439   13.533  -1.4439   13.533   0.0000   0.0000   25.039   11.261  ?   ?  0.000000 11.26105 
1 1 1   10  -42   21 o   22.597   10.507  -6.7836   13.154  -6.7836   13.154   0.0000   0.0000   22.597   10.507  ?   ?  0.000000 10.50721 
1 1 1   10  -42   22 o   45.281   14.262   31.793   16.527   31.793   16.527   0.0000   0.0000   45.281   14.262  ?   ?  0.000000 14.26232 
1 1 1   10  -41    0 o   28.390   12.375   0.7968   15.135   0.7968   15.135   0.0000   0.0000   28.390   12.375  ?   ?  0.000000 12.37492 
1 1 1   10  -41    1 o   82.509   8.3483   82.939   15.573   72.975   21.413   94.128   22.691   74.338   13.040   85.499   11.899 -11.16153 17.65321 
1 1 1   10  -41    2 o   79.837   8.0462   77.348   14.526   70.133   19.809   85.740   21.364   73.476   12.187   81.695   11.744 -8.218605 16.92498 
1 1 1   10  -41    3 o   18.821   8.7112  -6.2968   8.8860  -7.8297   14.146  -5.2978   11.420   24.084   11.092   22.276   10.148 1.808321 15.03350 
1 1 1   10  -41    5 o   22.804   9.6818   1.3113   8.8103 -12.6101   12.889   13.522   12.071   21.190   10.024   33.976   12.191 -12.78580 15.78320 
1 1 1   10  -41    6 o   92.529   11.397  109.033   23.665  109.033   23.665   0.0000   0.0000   92.529   11.397  ?   ?  0.000000 11.39714 
1 1 1   10  -41    7 o   47.605   10.687   29.208   11.377   17.123   15.661   42.712   16.555   37.755   13.838   56.497   13.046 -18.74156 19.01773 
1 1 1   10  -41    8 o   34.401   11.006   14.877   9.8084   30.657   14.492   1.5379   13.324   47.789   12.921   27.259   11.747 20.52976 17.46244 
1 1 1   10  -41    9 o   79.855   7.7015   77.159   13.924   79.248   19.928   75.167   19.463   78.611   11.390   76.489   11.451 2.121979 16.15095 
1 1 1   10  -41   10 o   90.443   11.011  104.044   22.360  104.044   22.360   0.0000   0.0000   90.443   11.011  ?   ?  0.000000 11.01100 
1 1 1   10  -41   11 o   34.032   13.094   12.390   14.393   12.390   14.393   0.0000   0.0000   34.032   13.094  ?   ?  0.000000 13.09367 
1 1 1   10  -41   12 o   15.360   7.5138 -15.7106   8.8261   0.0000   0.0000 -15.7106   8.8261  ?   ?    15.360   7.5138 0.000000 7.513800 
1 1 1   10  -41   13 o   68.138   8.2636   57.053   12.645   51.235   18.229   62.448   17.555   61.393   13.334   69.333   11.443 -7.939636 17.57153 
1 1 1   10  -41   14 o   56.261   13.403   43.471   17.040   43.471   17.040   0.0000   0.0000   56.261   13.403  ?   ?  0.000000 13.40343 
1 1 1   10  -41   15 o   44.617   12.551   27.076   13.373   0.0000   0.0000   27.076   13.373  ?   ?    44.617   12.551 0.000000 12.55106 
1 1 1   10  -41   16 o   31.132   11.719   10.775   11.373   0.0000   0.0000   10.775   11.373  ?   ?    31.132   11.719 0.000000 11.71895 
1 1 1   10  -41   17 o   46.698   9.9535   28.314   10.330   28.235   15.758   28.374   13.678   44.721   13.903   45.353   12.670 -0.6319771 18.81030 
1 1 1   10  -41   18 o   51.666   13.943   38.226   16.895   38.226   16.895   0.0000   0.0000   51.666   13.943  ?   ?  0.000000 13.94347 
1 1 1   10  -41   19 o   49.700   9.7062   32.092   10.662   30.516   16.569   33.206   13.929   45.745   14.262   48.868   12.412 -3.122387 18.90642 
1 1 1   10  -41   20 o   71.706   7.5852   63.527   12.280   54.839   17.394   72.160   17.339   62.895   12.504   74.177   10.489 -11.28213 16.32084 
1 1 1   10  -41   21 o   30.310   10.695   11.492   9.2526   10.472   14.920   12.129   11.794   31.943   12.992   31.686   11.932 0.2572803 17.64025 
1 1 1   10  -41   22 f   51.280   14.291   39.778   17.425   39.778   17.425   0.0000   0.0000   51.280   14.291  ?   ?  0.000000 14.29098 
1 1 1   10  -41   23 o   58.496   13.656   50.663   17.978   50.663   17.978   0.0000   0.0000   58.496   13.656  ?   ?  0.000000 13.65622 
1 1 1   10  -40    1 o   30.366   10.871   10.258   9.5922   11.776   13.607   8.7582   13.524   33.678   12.787   31.687   12.546 1.990370 17.91328 
1 1 1   10  -40    2 o   85.543   7.8498   88.011   15.222   81.792   20.633   95.438   22.549   80.337   11.534   86.806   11.623 -6.468582 16.37444 
1 1 1   10  -40    3 o   54.746   9.7398   37.450   11.776   41.743   16.686   33.191   16.620   56.153   13.188   49.720   13.994 6.433685 19.22927 
1 1 1   10  -40    4 o   69.127   12.581   62.002   19.202   0.0000   0.0000   62.002   19.202  ?   ?    69.127   12.581 0.000000 12.58086 
1 1 1   10  -40    5 o   37.453   13.115   17.049   13.895   0.0000   0.0000   17.049   13.895  ?   ?    37.453   13.115 0.000000 13.11469 
1 1 1   10  -40    7 o   77.022   7.1779   70.987   12.528   63.030   16.622   81.450   19.062   70.854   10.555   80.687   10.558 -9.832420 14.92948 
1 1 1   10  -40    8 o   57.139   9.2269   40.485   11.674   48.018   17.276   34.155   15.837   60.387   12.874   50.516   13.441 9.870808 18.61176 
1 1 1   10  -40    9 f   46.394   13.970   28.896   16.073   28.896   16.073   0.0000   0.0000   46.394   13.970  ?   ?  0.000000 13.96990 
1 1 1   10  -40   10 o   23.700   9.9205   2.2479   9.0411   16.716   14.321  -7.3400   11.658   37.206   13.288   21.744   10.034 15.46252 16.65023 
1 1 1   10  -40   12 o   30.211   12.630   5.2297   14.627   5.2297   14.627   0.0000   0.0000   30.211   12.630  ?   ?  0.000000 12.62993 
1 1 1   10  -40   13 o   54.098   9.3595   36.664   11.188   60.202   17.746   21.138   14.412   68.163   11.783   40.278   13.372 27.88494 17.82267 
1 1 1   10  -40   14 o   21.630   9.1038   1.5442   7.6793   10.632   14.538  -1.9723   9.0438   33.077   13.035   21.092   9.3647 11.98437 16.05021 
1 1 1   10  -40   15 o   29.588   10.545   10.016   9.0146   6.6979   15.022   11.883   11.269   31.082   12.881   32.214   11.749 -1.132063 17.43424 
1 1 1   10  -40   16 o   21.078   9.2165  -0.6604   8.4525   11.701   14.186  -7.4644   10.525   33.417   12.961   20.273   9.4169 13.14398 16.02069 
1 1 1   10  -40   17 o   41.650   11.676   23.028   11.595   0.0000   0.0000   23.028   11.595  ?   ?    41.650   11.676 0.000000 11.67597 
1 1 1   10  -40   18 o   62.967   8.4815   49.115   11.932   50.730   18.143   47.884   15.839   60.875   13.368   60.100   11.917 0.7748260 17.90850 
1 1 1   10  -40   19 o   54.741   9.0402   37.752   10.949   33.616   16.770   40.825   14.455   48.763   14.165   55.367   11.753 -6.603798 18.40576 
1 1 1   10  -40   20 o   13.667   6.6900 -12.7069   7.0282 -13.9183   12.904 -12.1960   8.3803   20.544   9.8068   15.752   7.6167 4.792140 12.41722 
1 1 1   10  -40   21 o   40.411   10.486   21.637   9.7974   14.957   15.430   26.148   12.682   35.361   13.569   43.635   12.203 -8.273766 18.24971 
1 1 1   10  -40   22 o   33.817   10.779   14.982   9.4156   2.3543   15.244   22.772   11.972   28.426   12.404   40.704   12.009 -12.27789 17.26511 
1 1 1   10  -40   23 f   57.694   13.851   48.377   18.087   48.377   18.087   0.0000   0.0000   57.694   13.851  ?   ?  0.000000 13.85096 
1 1 1   10  -40   24 o   32.747   12.319   13.375   12.565   13.375   12.565   0.0000   0.0000   32.747   12.319  ?   ?  0.000000 12.31949 
1 1 1   10  -39    0 o   28.086   10.632   7.5522   9.3920   15.081   13.505   0.5005   13.070   36.117   12.903   26.855   11.604 9.262238 17.35302 
1 1 1   10  -39    2 o   40.524   13.644   20.464   14.997   20.464   14.997   0.0000   0.0000   40.524   13.644  ?   ?  0.000000 13.64399 
1 1 1   10  -39    3 o   46.070   9.1288   26.315   9.3003   24.986   15.410   27.076   11.664   43.961   13.761   46.067   11.163 -2.106194 17.71980 
1 1 1   10  -39    4 f   53.024   9.8710   35.000   11.557   31.173   15.231   40.193   17.744   48.790   13.270   55.081   14.019 -6.290222 19.30327 
1 1 1   10  -39    5 o   18.282   8.1262  -2.0558   6.8292  -8.3721   8.3569   10.642   11.849   17.343   8.1637   32.114   11.988 -14.77099 14.50356 
1 1 1   10  -39    8 o   37.094   9.7931   17.276   8.4487   17.650   10.988   16.735   13.214   37.527   11.600   37.271   12.803 0.2558861 17.27701 
1 1 1   10  -39    9 o   32.774   9.9175   13.244   8.0865   14.500   10.557   11.460   12.579   34.600   11.443   33.070   12.350 1.529934 16.83667 
1 1 1   10  -39   10 o   40.104   12.934   20.352   13.527   0.0000   0.0000   20.352   13.527  ?   ?    40.104   12.934 0.000000 12.93369 
1 1 1   10  -39   11 o   83.161   7.8360   83.005   14.763   83.100   22.300   82.931   19.696   80.580   12.475   81.535   10.803 -0.9556046 16.50241 
1 1 1   10  -39   12 o   69.198   8.0441   57.866   12.523   34.045   18.537   77.862   16.984   50.168   14.979   79.647   9.4885 -29.47849 17.73118 
1 1 1   10  -39   13 o   40.504   13.960   20.605   15.714   20.605   15.714   0.0000   0.0000   40.504   13.960  ?   ?  0.000000 13.96035 
1 1 1   10  -39   14 o   23.607   10.865  -7.7937   13.546  -7.7937   13.546   0.0000   0.0000   23.607   10.865  ?   ?  0.000000 10.86533 
1 1 1   10  -39   15 f   45.963   10.249   26.933   10.523   29.258   16.841   25.444   13.479   46.564   14.356   43.920   12.682 2.644150 19.15505 
1 1 1   10  -39   16 f   41.273   10.720   21.984   10.232   33.468   16.615   14.965   12.988   49.584   14.004   35.426   12.654 14.15743 18.87403 
1 1 1   10  -39   17 o   79.534   7.6882   76.480   13.843   86.589   20.854   68.516   18.509   82.299   11.355   73.039   11.429 9.259575 16.11103 
1 1 1   10  -39   18 o   45.123   12.422   27.204   13.254   0.0000   0.0000   27.204   13.254  ?   ?    45.123   12.422 0.000000 12.42195 
1 1 1   10  -39   19 o   25.908   10.325   5.3870   9.2193   0.0000   0.0000   5.3870   9.2193  ?   ?    25.908   10.325 0.000000 10.32546 
1 1 1   10  -39   20 o   66.168   8.0188   53.703   11.916   69.623   18.781   42.979   15.415   73.068   11.600   56.734   12.214 16.33389 16.84446 
1 1 1   10  -39   21 o   36.895   10.793   17.784   9.7055   22.018   15.341   14.959   12.532   40.488   13.799   34.806   12.430 5.682339 18.57158 
1 1 1   10  -39   22 o   69.870   7.6108   59.671   11.994   67.499   16.974   51.866   16.949   72.428   10.532   62.102   12.340 10.32531 16.22315 
1 1 1   10  -39   23 o   58.996   8.8219   43.768   11.565   42.400   17.752   44.777   15.245   54.523   14.099   57.701   11.919 -3.178753 18.46236 
1 1 1   10  -39   24 o   35.358   12.849   15.965   13.460   15.965   13.460   0.0000   0.0000   35.358   12.849  ?   ?  0.000000 12.84890 
1 1 1   10  -39   25 o   15.111   7.5946 -32.1747   11.715 -32.1747   11.715   0.0000   0.0000   15.111   7.5946  ?   ?  0.000000 7.594588 
1 1 1   10  -39   26 o   47.953   13.144   33.371   14.876   33.371   14.876   0.0000   0.0000   47.953   13.144  ?   ?  0.000000 13.14352 
1 1 1   10  -38    0 o   57.433   8.6478   40.041   11.033   38.320   14.857   42.158   16.475   54.821   12.142   57.253   12.866 -2.432705 17.69107 
1 1 1   10  -38    1 o   39.585   9.9418   19.575   9.0084   21.059   14.551   18.653   11.471   41.191   13.425   38.706   11.832 2.484543 17.89475 
1 1 1   10  -38    2 f   90.895   10.707  101.306   21.884  101.306   21.884   0.0000   0.0000   90.895   10.707  ?   ?  0.000000 10.70746 
1 1 1   10  -38    3 o  103.117   9.9616  128.930   23.255  128.930   23.255   0.0000   0.0000  103.117   9.9616  ?   ?  0.000000 9.961584 
1 1 1   10  -38    4 o   74.460   6.7828   65.496   11.451   58.108   15.811   73.647   16.607   68.756   10.352   77.941   9.4896 -9.184448 14.04332 
1 1 1   10  -38    5 o   37.768   8.8208   17.616   7.4982   20.866   10.690   14.470   10.520   40.747   11.131   34.815   11.419 5.932114 15.94657 
1 1 1   10  -38    6 o  107.406   9.4833  139.013   23.110  139.013   23.110   0.0000   0.0000  107.406   9.4833  ?   ?  0.000000 9.483254 
1 1 1   10  -38    7 o   65.333   12.611   54.177   18.203   0.0000   0.0000   54.177   18.203  ?   ?    65.333   12.611 0.000000 12.61069 
1 1 1   10  -38    8 o   58.768   12.314   43.893   16.058   0.0000   0.0000   43.893   16.058  ?   ?    58.768   12.314 0.000000 12.31388 
1 1 1   10  -38    9 f   83.130   10.734   84.943   19.978   0.0000   0.0000   84.943   19.978  ?   ?    83.130   10.734 0.000000 10.73355 
1 1 1   10  -38   10 o  105.454   6.8362  131.046   16.437  115.043   22.664  148.808   23.876   97.081   10.342  111.051   9.4687 -13.97015 14.02224 
1 1 1   10  -38   11 o   44.386   10.364   24.732   10.353   10.694   16.213   34.398   13.454   34.918   13.764   52.070   11.571 -17.15247 17.98128 
1 1 1   10  -38   12 o   86.702   7.3842   89.301   14.537  105.036   22.066   77.233   19.324   92.448   10.603   78.938   10.975 13.51009 15.26036 
1 1 1   10  -38   13 o   83.649   7.4857   83.323   14.203   82.546   21.316   83.943   19.047   81.095   11.813   82.640   10.275 -1.544472 15.65658 
1 1 1   10  -38   14 o   32.715   13.322   7.6113   15.709   7.6113   15.709   0.0000   0.0000   32.715   13.322  ?   ?  0.000000 13.32160 
1 1 1   10  -38   15 o   91.999   11.082  105.398   22.901  105.398   22.901   0.0000   0.0000   91.999   11.082  ?   ?  0.000000 11.08155 
1 1 1   10  -38   16 o   28.115   10.289   8.2598   8.6522   24.973   15.675   0.9369   10.376   43.807   13.902   24.410   10.440 19.39731 17.38524 
1 1 1   10  -38   17 o   16.851   7.8647  -6.4895   7.4806 -12.1639   13.980  -4.2132   8.8548   22.592   10.611   19.831   8.9957 2.761143 13.91088 
1 1 1   10  -38   18 o   68.997   7.7336   57.458   12.022   56.539   19.255   58.046   15.390   65.442   13.289   68.165   10.159 -2.722961 16.72734 
1 1 1   10  -38   19 o   24.491   9.9584   3.8077   8.7633   0.0000   0.0000   3.8077   8.7633  ?   ?    24.491   9.9584 0.000000 9.958423 
1 1 1   10  -38   20 o   61.144   11.640   48.517   15.720   0.0000   0.0000   48.517   15.720  ?   ?    61.144   11.640 0.000000 11.63978 
1 1 1   10  -38   21 o   38.676   10.418   19.337   9.4422   26.991   16.371   15.521   11.558   44.494   14.217   35.248   11.978 9.245762 18.58993 
1 1 1   10  -38   22 o   37.513   10.834   18.310   9.8356   22.684   16.057   15.682   12.443   41.233   14.115   35.485   12.412 5.748028 18.79601 
1 1 1   10  -38   23 f   18.530   8.1943  -1.3819   6.8573 -36.1439   13.421   10.898   7.9771   16.345   8.2033   29.854   9.9496 -13.50851 12.89526 
1 1 1   10  -38   24 o   46.587   9.6166   27.882   9.9297   27.680   16.397   27.999   12.478   44.407   14.232   45.590   11.836 -1.183361 18.51088 
1 1 1   10  -38   25 o   62.276   8.7591   48.598   12.160   62.326   18.398   37.951   16.203   68.135   12.228   51.993   13.482 16.14181 18.20174 
1 1 1   10  -38   26 o   45.058   11.721   27.666   12.220   27.666   12.220   0.0000   0.0000   45.058   11.721  ?   ?  0.000000 11.72097 
1 1 1   10  -38   27 o   41.036   12.757   23.634   13.266   23.634   13.266   0.0000   0.0000   41.036   12.757  ?   ?  0.000000 12.75650 
1 1 1   10  -37    0 f   28.329   10.303   8.1647   8.6581   25.774   13.649  -3.6930   11.200   45.160   12.671   23.165   10.344 21.99554 16.35714 
1 1 1   10  -37    1 o   93.520   6.9539  102.832   14.802   81.522   20.541  125.848   21.347   81.511   11.296  102.600   9.1726 -21.08924 14.55134 
1 1 1   10  -37    2 f  121.966   6.9543  174.485   19.363  211.727   27.092  135.593   27.686  133.446   8.9071  105.276   11.667 28.17016 14.67860 
1 1 1   10  -37    3 o   22.987   9.5653   1.8315   8.3327   1.8315   8.3327   0.0000   0.0000   22.987   9.5653  ?   ?  0.000000 9.565336 
1 1 1   10  -37    4 o   82.376   9.3665   81.499   17.374   81.499   17.374   0.0000   0.0000   82.376   9.3665  ?   ?  0.000000 9.366470 
1 1 1   10  -37    5 o   60.561   10.372   44.955   13.882   44.955   13.882   0.0000   0.0000   60.561   10.372  ?   ?  0.000000 10.37215 
1 1 1   10  -37    6 o   95.816   9.2683  109.842   20.104  109.842   20.104   0.0000   0.0000   95.816   9.2683  ?   ?  0.000000 9.268267 
1 1 1   10  -37    7 o   36.219   9.8056   16.160   8.3396   12.252   10.805   21.918   13.116   33.193   11.569   41.990   12.614 -8.796848 17.11571 
1 1 1   10  -37    8 o   30.724   11.906   8.0379   11.962   0.0000   0.0000   8.0379   11.962  ?   ?    30.724   11.906 0.000000 11.90563 
1 1 1   10  -37    9 o   97.987   10.170  115.920   22.512   0.0000   0.0000  115.920   22.512  ?   ?    97.987   10.170 0.000000 10.16951 
1 1 1   10  -37   10 o   43.318   9.3608   23.110   9.0240   24.501   11.951   21.266   13.764   44.160   11.642   41.490   13.008 2.669975 17.45712 
1 1 1   10  -37   11 o   31.824   9.9324   12.114   8.0338   21.960   10.574  -1.3325   12.357   41.913   10.903   25.546   11.157 16.36696 15.59997 
1 1 1   10  -37   12 o   79.288   7.4149   74.445   13.321   69.787   20.378   77.921   17.603   74.711   12.327   80.218   9.7740 -5.507195 15.73202 
1 1 1   10  -37   13 o   80.405   7.6378   76.748   13.910   89.655   20.962   66.595   18.592   85.502   10.945   73.301   11.438 12.20045 15.83088 
1 1 1   10  -37   14 o  112.817   9.7522  153.582   24.974   0.0000   0.0000  153.582   24.974  ?   ?   112.817   9.7522 0.000000 9.752158 
1 1 1   10  -37   15 o   49.627   14.440   32.085   17.414   32.085   17.414   0.0000   0.0000   49.627   14.440  ?   ?  0.000000 14.44019 
1 1 1   10  -37   16 o   53.896   12.827   37.442   15.618   37.442   15.618   0.0000   0.0000   53.896   12.827  ?   ?  0.000000 12.82708 
1 1 1   10  -37   17 o   39.181   14.066   17.838   16.071   17.838   16.071   0.0000   0.0000   39.181   14.066  ?   ?  0.000000 14.06633 
1 1 1   10  -37   18 o   49.000   9.3448   29.744   10.114   37.729   17.414   25.679   12.424   53.404   14.041   44.714   11.909 8.690609 18.41090 
1 1 1   10  -37   19 o   25.782   9.9635   5.7691   8.3607   8.6556   12.942   3.7019   10.953   31.373   12.318   26.661   11.019 4.712540 16.52750 
1 1 1   10  -37   20 o   69.433   8.0753   58.303   12.614   51.546   19.613   63.070   16.473   62.111   14.098   71.084   10.418 -8.973217 17.52967 
1 1 1   10  -37   21 o  103.098   9.9179  131.206   23.152   0.0000   0.0000  131.206   23.152  ?   ?   103.098   9.9179 0.000000 9.917917 
1 1 1   10  -37   22 o   31.830   11.084   11.926   9.9165   0.0000   0.0000   11.926   9.9165  ?   ?    31.830   11.084 0.000000 11.08368 
1 1 1   10  -37   23 o   64.007   8.6580   50.514   12.379   63.304   19.193   41.405   16.198   69.340   12.535   55.538   12.960 13.80229 18.03041 
1 1 1   10  -37   24 o   40.232   10.143   20.924   9.3514   14.949   16.265   23.875   11.429   36.308   13.932   42.518   11.466 -6.210644 18.04318 
1 1 1   10  -37   25 o   57.560   8.4052   41.102   10.764   39.759   15.286   42.424   15.160   54.233   12.545   56.360   12.095 -2.127075 17.42594 
1 1 1   10  -37   26 o   41.734   10.092   22.702   9.5480   30.886   13.492   14.491   13.514   47.664   12.274   34.676   12.829 12.98810 17.75488 
1 1 1   10  -37   27 o   36.974   11.701   18.133   11.112   18.133   11.112   0.0000   0.0000   36.974   11.701  ?   ?  0.000000 11.70130 
1 1 1   10  -37   28 o   44.907   12.680   28.135   13.623   28.135   13.623   0.0000   0.0000   44.907   12.680  ?   ?  0.000000 12.67990 
1 1 1   10  -36    0 o   19.532   8.5487  -1.3669   7.2875   2.0471   12.527  -3.1135   8.9597   27.617   11.626   20.800   9.2726 6.817167 14.87079 
1 1 1   10  -36    1 o   87.852   6.8918   90.476   13.769  100.252   18.613   78.660   20.463   91.828   8.9553   80.312   11.437 11.51575 14.52599 
1 1 1   10  -36    2 o  110.892   6.6705  143.629   16.879  154.738   23.235  131.215   24.561  114.288   8.9393  104.592   10.381 9.695747 13.69913 
1 1 1   10  -36    3 o   86.892   6.8417   88.454   13.518   98.525   18.655   77.318   19.617   91.022   9.0606   79.825   11.013 11.19732 14.26113 
1 1 1   10  -36    4 o   26.104   10.249   5.0216   8.9592   5.0216   8.9592   0.0000   0.0000   26.104   10.249  ?   ?  0.000000 10.24912 
1 1 1   10  -36    5 f   75.645   9.5812   68.590   16.243   68.590   16.243   0.0000   0.0000   75.645   9.5812  ?   ?  0.000000 9.581162 
1 1 1   10  -36    6 o   48.901   8.0396   28.691   8.6998   27.533   12.167   29.901   12.444   47.091   11.395   49.111   11.290 -2.019955 16.04099 
1 1 1   10  -36    7 o   92.631   6.6944  100.341   14.120  112.505   19.335   86.443   20.668   97.454   8.7476   84.539   10.919 12.91576 13.99122 
1 1 1   10  -36    8 o   53.376   8.3339   34.165   9.8644   27.035   12.946   44.037   15.232   46.562   12.040   59.740   11.540 -13.17822 16.67718 
1 1 1   10  -36    9 o  165.861   6.9141  321.080   26.232  298.045   36.144  346.718   38.130  158.239   10.015  170.860   9.7757 -12.62146 13.99520 
1 1 1   10  -36   10 o   65.161   11.650   52.316   16.765   0.0000   0.0000   52.316   16.765  ?   ?    65.161   11.650 0.000000 11.65049 
1 1 1   10  -36   11 o   83.914   10.572   85.118   19.888   0.0000   0.0000   85.118   19.888  ?   ?    83.914   10.572 0.000000 10.57248 
1 1 1   10  -36   12 o   30.543   9.5501   11.023   7.4237   9.4158   10.710   12.509   10.300   30.921   11.424   33.247   11.307 -2.325964 16.07334 
1 1 1   10  -36   13 o   91.411   6.7703   97.976   14.087   66.627   19.392  132.997   20.497   73.465   11.923  105.932   8.5119 -32.46702 14.64959 
1 1 1   10  -36   14 o   30.226   10.867   9.5440   9.5952   18.841   16.033   4.3554   11.977   40.411   14.092   28.376   11.603 12.03494 18.25387 
1 1 1   10  -36   15 o   88.425   7.4373   92.301   14.936  100.490   22.558   85.907   19.932   90.763   11.071   84.056   10.577 6.706215 15.31123 
1 1 1   10  -36   16 o   83.664   7.4903   82.807   14.214   74.539   21.535   89.190   18.921   77.208   12.601   85.947   9.7769 -8.739365 15.94942 
1 1 1   10  -36   17 o   33.611   13.519   8.2790   15.954   8.2790   15.954   0.0000   0.0000   33.611   13.519  ?   ?  0.000000 13.51902 
1 1 1   10  -36   18 f   87.822   10.554   94.309   20.823   94.309   20.823   0.0000   0.0000   87.822   10.554  ?   ?  0.000000 10.55433 
1 1 1   10  -36   19 o   47.231   9.9288   27.763   10.409   13.547   16.904   36.445   13.210   36.988   14.200   53.854   11.070 -16.86532 18.00558 
1 1 1   10  -36   20 o   30.364   10.377   10.553   8.6777   10.690   13.358   10.453   11.414   33.146   12.649   31.810   11.787 1.335648 17.28900 
1 1 1   10  -36   21 o   63.596   8.3341   48.950   11.858   44.477   18.802   51.905   15.281   57.899   14.261   64.470   10.715 -6.570305 17.83772 
1 1 1   10  -36   22 o   56.504   10.797   40.330   13.476   0.0000   0.0000   40.330   13.476  ?   ?    56.504   10.797 0.000000 10.79671 
1 1 1   10  -36   23 o   32.465   12.092   11.259   12.044   0.0000   0.0000   11.259   12.044  ?   ?    32.465   12.092 0.000000 12.09245 
1 1 1   10  -36   24 o   44.774   9.7149   25.382   9.6844   37.342   13.799   13.773   13.595   53.658   11.560   34.862   12.873 18.79550 17.30141 
1 1 1   10  -36   25 o   66.171   7.8641   53.273   11.696   83.920   16.539   22.607   16.544   82.635   8.8692   41.553   14.324 41.08182 16.84741 
1 1 1   10  -36   26 o   70.959   7.5934   61.158   12.160   67.041   17.060   55.082   17.338   72.526   10.571   64.611   12.152 7.915390 16.10655 
1 1 1   10  -36   27 o   40.782   12.873   22.401   13.457   22.401   13.457   0.0000   0.0000   40.782   12.873  ?   ?  0.000000 12.87310 
1 1 1   10  -36   28 o   52.659   11.456   36.904   13.435   36.904   13.435   0.0000   0.0000   52.659   11.456  ?   ?  0.000000 11.45564 
1 1 1   10  -36   29 f   23.564   9.9472   2.3273   9.2110   2.3273   9.2110   0.0000   0.0000   23.564   9.9472  ?   ?  0.000000 9.947177 
1 1 1   10  -36   30 o   52.741   11.473   37.563   13.476   37.563   13.476   0.0000   0.0000   52.741   11.473  ?   ?  0.000000 11.47320 
1 1 1   10  -35    0 o  119.532   6.7444  166.507   18.406  168.069   24.832  164.602   27.420  119.279   9.1511  117.584   10.276 1.694832 13.75978 
1 1 1   10  -35    1 o  149.453   6.8758  260.066   23.494  257.866   31.875  262.684   34.764  147.801   9.4572  148.806   10.253 -1.004929 13.94892 
1 1 1   10  -35    2 o   51.531   7.8328   31.628   8.9621   27.073   12.081   37.203   13.365   46.850   11.366   55.150   10.957 -8.300125 15.78752 
1 1 1   10  -35    3 o   63.095   10.091   47.987   14.105   47.987   14.105   0.0000   0.0000   63.095   10.091  ?   ?  0.000000 10.09134 
1 1 1   10  -35    4 o   99.485   6.7319  115.372   15.263  147.156   21.362   82.225   21.815  111.927   8.3864   82.355   11.899 29.57253 14.55781 
1 1 1   10  -35    5 o   53.367   10.969   34.861   12.971   0.0000   0.0000   34.861   12.971  ?   ?    53.367   10.969 0.000000 10.96919 
1 1 1   10  -35    6 o   46.830   11.394   27.026   12.113   27.026   12.113   0.0000   0.0000   46.830   11.394  ?   ?  0.000000 11.39374 
1 1 1   10  -35    7 o   34.329   12.095   12.595   11.831   12.595   11.831   0.0000   0.0000   34.329   12.095  ?   ?  0.000000 12.09524 
1 1 1   10  -35    8 o   88.327   6.7445   91.059   13.553   88.114   18.649   94.355   19.731   86.087   9.6136   89.047   9.8291 -2.959572 13.74895 
1 1 1   10  -35    9 o   70.369   7.1402   58.136   11.359   54.888   15.689   61.714   16.468   67.441   10.489   71.643   10.324 -4.202888 14.71740 
1 1 1   10  -35   10 o  105.737   6.7416  130.328   16.256  117.390   22.056  145.714   24.052   99.394   9.8076  110.928   9.5514 -11.53348 13.69008 
1 1 1   10  -35   11 o   14.238   7.1002 -24.1487   9.3472   0.0000   0.0000 -24.1487   9.3472  ?   ?    14.238   7.1002 0.000000 7.100217 
1 1 1   10  -35   12 o   76.031   10.800   69.803   18.296   0.0000   0.0000   69.803   18.296  ?   ?    76.031   10.800 0.000000 10.80044 
1 1 1   10  -35   13 o   34.596   10.131   14.446   8.5479   4.6287   11.716   25.619   12.499   28.478   11.538   45.450   11.869 -16.97179 16.55339 
1 1 1   10  -35   14 o  116.625   6.6273  158.623   17.646  148.248   24.483  169.837   25.454  111.660   9.6595  119.696   9.3507 -8.036026 13.44400 
1 1 1   10  -35   15 o  142.973   6.9256  238.655   22.632  231.225   32.722  245.467   31.335  139.186   10.329  143.833   9.5573 -4.647675 14.07235 
1 1 1   10  -35   16 o   62.271   8.7700   46.481   12.173   53.077   19.303   42.126   15.685   64.962   13.407   58.140   12.160 6.821861 18.09992 
1 1 1   10  -35   17 o   54.114   9.8268   35.754   11.742   50.452   18.697   26.183   15.088   63.223   13.321   45.713   13.480 17.50946 18.95156 
1 1 1   10  -35   18 o   82.393   7.6422   80.279   14.270   81.638   21.974   79.288   18.766   81.266   12.169   80.865   10.361 0.4013519 15.98215 
1 1 1   10  -35   19 o   85.176   10.633   88.339   20.311   88.339   20.311   0.0000   0.0000   85.176   10.633  ?   ?  0.000000 10.63309 
1 1 1   10  -35   20 o   79.674   7.6796   75.363   13.853   79.478   21.678   72.522   18.010   79.843   12.233   77.032   10.469 2.811142 16.10127 
1 1 1   10  -35   21 f   69.419   8.2032   57.773   12.803   57.911   20.214   57.680   16.544   67.117   13.604   68.247   10.944 -1.130539 17.45984 
1 1 1   10  -35   22 o   49.422   9.0256   30.002   9.8492   26.909   15.581   32.060   12.711   45.692   13.753   50.325   11.295 -4.633957 17.79729 
1 1 1   10  -35   23 o   89.535   10.151   98.282   20.468   0.0000   0.0000   98.282   20.468  ?   ?    89.535   10.151 0.000000 10.15122 
1 1 1   10  -35   24 o   83.912   10.342   87.037   19.473   0.0000   0.0000   87.037   19.473  ?   ?    83.912   10.342 0.000000 10.34151 
1 1 1   10  -35   25 o  129.573   6.7862  198.912   20.087  191.594   28.220  206.428   28.600  124.872   9.9401  129.864   9.6762 -4.992073 13.87207 
1 1 1   10  -35   26 o   87.551   10.272   95.645   20.224   95.645   20.224   0.0000   0.0000   87.551   10.272  ?   ?  0.000000 10.27154 
1 1 1   10  -35   27 o   70.465   7.6845   60.197   12.212   62.448   17.189   57.903   17.354   69.831   11.110   66.784   11.765 3.047768 16.18102 
1 1 1   10  -35   28 o  105.751   6.8703  133.970   16.565  134.729   23.234  133.186   23.625  103.713   9.8918  102.888   10.148 0.8246613 14.17170 
1 1 1   10  -35   29 o   36.135   10.530   17.000   9.2540   30.226   13.016   3.4797   13.160   47.382   11.978   27.812   11.821 19.57001 16.82923 
1 1 1   10  -35   30 o   26.330   11.061   3.6981   11.302   3.6981   11.302   0.0000   0.0000   26.330   11.061  ?   ?  0.000000 11.06095 
1 1 1   10  -35   31 o   26.217   11.028   3.7322   11.259   3.7322   11.259   0.0000   0.0000   26.217   11.028  ?   ?  0.000000 11.02828 
1 1 1   10  -34    0 o   25.657   10.338   3.7182   9.3468   0.0000   0.0000   3.7182   9.3468  ?   ?    25.657   10.338 0.000000 10.33783 
1 1 1   10  -34    1 o  123.822   6.7240  178.125   19.015  194.417   25.541  157.868   28.480  128.807   8.7007  115.273   10.907 13.53469 13.95246 
1 1 1   10  -34    2 o   96.591   9.1104  109.889   19.935  109.889   19.935   0.0000   0.0000   96.591   9.1104  ?   ?  0.000000 9.110369 
1 1 1   10  -34    3 o   80.868   6.9189   76.298   12.704   90.805   17.825   61.321   18.110   87.783   8.9840   71.281   11.472 16.50150 14.57109 
1 1 1   10  -34    4 o   64.034   10.430   49.266   14.784   0.0000   0.0000   49.266   14.784  ?   ?    64.034   10.430 0.000000 10.42965 
1 1 1   10  -34    5 f   70.020   6.8623   57.297   10.874   52.365   15.195   62.475   15.568   66.086   10.371   72.515   9.6006 -6.429451 14.13231 
1 1 1   10  -34    6 o   33.388   9.6258   13.329   7.7709   20.659   10.735   5.2593   11.263   41.210   11.112   28.657   11.416 12.55275 15.93062 
1 1 1   10  -34    7 o  175.528   9.8095  361.522   39.315  361.522   39.315   0.0000   0.0000  175.528   9.8095  ?   ?  0.000000 9.809542 
1 1 1   10  -34    8 f  143.757   9.4651  242.465   31.019  242.465   31.019   0.0000   0.0000  143.757   9.4651  ?   ?  0.000000 9.465071 
1 1 1   10  -34    9 o  135.452   6.7301  212.904   20.833  244.012   29.230  180.790   29.699  144.401   8.8729  123.657   10.578 20.74350 13.80674 
1 1 1   10  -34   10 o  110.456   6.5929  141.699   16.618  148.990   23.082  133.852   23.945  112.646   9.0135  106.461   9.9258 6.185684 13.40770 
1 1 1   10  -34   11 o   42.224   9.2882   21.626   8.7459   28.916   12.278   14.117   12.461   48.592   11.245   35.973   12.430 12.61869 16.76188 
1 1 1   10  -34   12 o   96.079   6.7210  107.456   14.710   77.796   20.196  140.974   21.469   80.472   11.255  109.614   8.6129 -29.14256 14.17246 
1 1 1   10  -34   13 o   57.903   11.948   41.135   15.333   0.0000   0.0000   41.135   15.333  ?   ?    57.903   11.948 0.000000 11.94760 
1 1 1   10  -34   14 o  102.515   6.6992  122.373   15.658  118.013   21.738  127.075   22.572   99.842   9.6162  103.637   9.6104 -3.795784 13.59522 
1 1 1   10  -34   15 o   79.680   6.8373   74.229   12.369   69.511   16.595   80.124   18.551   76.327   9.7034   81.902   10.094 -5.574883 14.00142 
1 1 1   10  -34   16 o  123.381   7.1472  177.658   20.129  237.471   29.579  126.067   27.471  141.941   9.1388  102.154   11.956 39.78622 15.04902 
1 1 1   10  -34   17 o   97.773   7.3256  111.990   16.300  111.706   24.641  112.211   21.735   96.211   11.393   97.015   9.9120 -0.8035660 15.10126 
1 1 1   10  -34   18 o   16.310   7.6465  -7.1578   7.2047  -2.3884   15.725  -8.4251   8.1056   28.557   12.527   17.120   8.0530 11.43646 14.89190 
1 1 1   10  -34   19 o   40.877   11.149   20.651   10.734   37.462   18.358   11.918   13.231   54.228   14.491   34.435   12.702 19.79219 19.27010 
1 1 1   10  -34   20 o   52.932   14.769   35.870   18.598   35.870   18.598   0.0000   0.0000   52.932   14.769  ?   ?  0.000000 14.76931 
1 1 1   10  -34   21 o   99.265   10.179  118.791   22.836  118.791   22.836   0.0000   0.0000   99.265   10.179  ?   ?  0.000000 10.17932 
1 1 1   10  -34   22 o   44.711   9.2644   24.586   9.1834   29.690   13.943   20.676   12.204   48.350   12.492   40.748   12.151 7.601761 17.42630 
1 1 1   10  -34   23 o   44.039   9.7056   24.058   9.5340   33.400   13.645   15.148   13.327   51.357   11.833   36.472   12.838 14.88578 17.45967 
1 1 1   10  -34   24 o  120.654   6.4916  170.998   17.889  158.140   25.138  184.190   25.463  114.339   9.6815  123.862   9.0296 -9.523422 13.23878 
1 1 1   10  -34   26 o   62.681   7.9460   47.436   11.162   18.340   15.838   76.146   15.732   39.193   13.976   79.211   8.8128 -40.01801 16.52256 
1 1 1   10  -34   27 o  114.274   6.8063  154.901   17.750  174.304   25.015  135.227   25.189  119.622   9.1923  104.206   10.696 15.41584 14.10342 
1 1 1   10  -34   28 o   83.830   7.2516   84.275   13.799  108.791   19.522   59.794   19.508   94.140   9.1614   67.198   13.134 26.94157 16.01387 
1 1 1   10  -34   29 o   75.546   7.3563   68.882   12.579   71.166   17.716   66.559   17.864   74.863   10.620   71.995   11.186 2.868568 15.42494 
1 1 1   10  -34   30 o   38.008   9.7797   18.634   8.5703   35.939   11.445  -3.4554   12.931   53.110   9.7599   24.409   10.990 28.70123 14.69831 
1 1 1   10  -34   31 o   83.335   9.7029   87.743   18.190   87.743   18.190   0.0000   0.0000   83.335   9.7029  ?   ?  0.000000 9.702873 
1 1 1   10  -34   32 o   39.571   12.986   21.336   13.604   21.336   13.604   0.0000   0.0000   39.571   12.986  ?   ?  0.000000 12.98558 
1 1 1   10  -33    0 o   78.795   6.9393   72.362   12.407   74.995   17.023   69.379   18.120   79.664   9.5088   76.288   10.651 3.376198 14.27785 
1 1 1   10  -33    2 f   99.592   9.7429  116.664   21.960   0.0000   0.0000  116.664   21.960  ?   ?    99.592   9.7429 0.000000 9.742875 
1 1 1   10  -33    3 o   94.955   9.7179  106.090   20.856   0.0000   0.0000  106.090   20.856  ?   ?    94.955   9.7179 0.000000 9.717886 
1 1 1   10  -33    4 o  150.704   6.7302  262.859   23.193  279.218   31.933  244.595   33.741  154.742   9.0412  144.437   10.257 10.30432 13.67284 
1 1 1   10  -33    5 o   95.111   6.7246  104.992   14.568  118.675   20.608   91.327   20.595  100.673   9.0252   87.875   10.426 12.79741 13.79003 
1 1 1   10  -33    6 o  137.639   6.6971  219.293   21.068  218.860   29.302  219.757   30.313  136.857   9.3967  137.050   9.7111 -0.1930542 13.51306 
1 1 1   10  -33    7 o  112.014   6.7987  145.460   17.376  158.103   23.876  131.224   25.336  116.313   9.0249  105.495   10.621 10.81742 13.93715 
1 1 1   10  -33    8 o  114.222   9.1866  152.623   23.852  152.623   23.852   0.0000   0.0000  114.222   9.1866  ?   ?  0.000000 9.186554 
1 1 1   10  -33    9 o  193.161   9.9879  436.125   44.077  436.125   44.077   0.0000   0.0000  193.161   9.9879  ?   ?  0.000000 9.987860 
1 1 1   10  -33   10 f  117.799   6.5863  160.762   17.715  168.391   24.635  152.590   25.494  120.025   9.0191  114.006   9.8512 6.018959 13.35628 
1 1 1   10  -33   11 o   53.646   8.2628   34.140   9.8359   20.605   13.719   48.458   14.110   41.777   12.970   63.725   9.9862 -21.94767 16.36895 
1 1 1   10  -33   12 o  149.007   6.7038  257.144   22.841  241.765   31.719  273.709   32.918  143.666   9.6875  152.984   9.4321 -9.318115 13.52080 
1 1 1   10  -33   13 o  249.483   7.8832  722.758   45.029  676.552   62.978  771.089   64.409  239.628   11.498  256.150   10.994 -16.52246 15.90829 
1 1 1   10  -33   14 f   93.332   9.4409  102.635   19.922   0.0000   0.0000  102.635   19.922  ?   ?    93.332   9.4409 0.000000 9.440933 
1 1 1   10  -33   15 o  132.839   9.6504  207.337   29.188   0.0000   0.0000  207.337   29.188  ?   ?   132.839   9.6504 0.000000 9.650434 
1 1 1   10  -33   16 o  189.722   7.0415  417.813   30.572  435.845   43.100  399.553   43.372  192.663   9.7906  184.206   10.312 8.456284 14.21942 
1 1 1   10  -33   17 o   81.918   7.0430   78.401   13.098   76.242   18.267   80.686   18.791   79.954   10.198   82.290   10.178 -2.335976 14.40787 
1 1 1   10  -33   18 o   54.819   8.5918   35.904   10.443   45.393   16.779   29.904   13.342   60.687   12.477   49.216   11.947 11.47063 17.27467 
1 1 1   10  -33   19 o   56.392   9.4853   38.322   11.827   45.181   19.564   34.372   14.848   59.907   14.420   52.602   12.499 7.305359 19.08307 
1 1 1   10  -33   20 o  142.310   7.0170  236.232   22.822  272.115   33.407  204.833   31.251  151.613   9.6620  131.081   10.487 20.53107 14.25943 
1 1 1   10  -33   21 o   37.961   12.901   16.516   13.410   16.516   13.410   0.0000   0.0000   37.961   12.901  ?   ?  0.000000 12.90126 
1 1 1   10  -33   22 o   75.992   10.760   70.154   18.222   70.154   18.222   0.0000   0.0000   75.992   10.760  ?   ?  0.000000 10.76042 
1 1 1   10  -33   23 o   16.871   7.8801  -6.9514   7.5338   4.9555   10.799 -18.2416   10.516   27.702   11.129   17.092   8.3264 10.60926 13.89933 
1 1 1   10  -33   24 o   81.687   10.464   81.242   19.146   81.242   19.146   0.0000   0.0000   81.687   10.464  ?   ?  0.000000 10.46414 
1 1 1   10  -33   25 o   60.994   8.1093   44.674   11.058   27.533   15.786   61.192   15.496   46.381   13.816   70.878   9.7985 -24.49713 16.93810 
1 1 1   10  -33   26 f   91.849   10.093  102.892   20.901   0.0000   0.0000  102.892   20.901  ?   ?    91.849   10.093 0.000000 10.09265 
1 1 1   10  -33   27 o   73.673   10.907   67.582   17.864   67.582   17.864   0.0000   0.0000   73.673   10.907  ?   ?  0.000000 10.90654 
1 1 1   10  -33   28 o  109.558   6.6270  141.881   16.566  136.659   22.817  147.702   24.091  105.849   9.5042  109.965   9.6546 -4.116302 13.54771 
1 1 1   10  -33   29 o   92.693   6.7512  102.138   14.248  100.510   19.487  104.007   20.884   90.367   9.5509   91.566   10.118 -1.198372 13.91342 
1 1 1   10  -33   30 o   55.275   8.2625   37.549   10.149   45.198   15.187   31.377   13.643   58.976   11.647   48.664   12.242 10.31152 16.89692 
1 1 1   10  -33   31 o   23.614   9.6820   3.3417   8.3681   33.462   12.200 -23.4232   11.500   50.748   10.817   16.705   8.2510 34.04210 13.60485 
1 1 1   10  -33   32 o   58.665   12.216   46.137   15.894   46.137   15.894   0.0000   0.0000   58.665   12.216  ?   ?  0.000000 12.21560 
1 1 1   10  -33   33 o   52.856   11.531   37.372   13.578   37.372   13.578   0.0000   0.0000   52.856   11.531  ?   ?  0.000000 11.53119 
1 1 1   10  -32    0 o   24.701   9.1061   5.6037   6.7978   7.3908   9.6813   3.8658   9.5472   28.921   10.828   26.104   10.472 2.817516 15.06358 
1 1 1   10  -32    1 o   59.323   7.4935   41.297   9.9639   32.404   13.744   51.147   14.465   51.645   11.860   65.626   9.9248 -13.98107 15.46455 
1 1 1   10  -32    2 o   85.334   9.8926   85.704   18.994   0.0000   0.0000   85.704   18.994  ?   ?    85.334   9.8926 0.000000 9.892624 
1 1 1   10  -32    3 o  207.150   10.790  501.098   51.064   0.0000   0.0000  501.098   51.064  ?   ?   207.150   10.790 0.000000 10.79030 
1 1 1   10  -32    4 o   35.366   9.0348   15.049   7.3506   4.6952   10.697   24.313   10.118   27.874   11.118   44.877   10.082 -17.00314 15.00823 
1 1 1   10  -32    5 o   32.382   9.6448   12.327   7.6930   33.001   11.213  -6.0611   10.575   52.522   9.6687   21.672   9.8305 30.85028 13.78851 
1 1 1   10  -32    6 o   19.561   8.4956  -1.1128   7.0788   5.7891   9.2315 -10.9631   11.028   27.256   10.486   20.253   9.4841 7.002882 14.13899 
1 1 1   10  -32    7 o   82.262   6.8386   78.588   12.780   71.378   17.474   86.880   18.739   77.763   10.036   85.992   9.6735 -8.228600 13.93887 
1 1 1   10  -32    8 o   67.160   7.3862   52.702   11.184   60.768   15.464   43.855   16.196   71.735   9.6477   60.215   12.152 11.51955 15.51614 
1 1 1   10  -32    9 o  124.330   6.5529  178.733   18.611  167.644   25.760  190.842   26.919  119.831   9.4537  127.949   9.2396 -8.118271 13.21897 
1 1 1   10  -32   10 o  167.588   9.5602  327.146   36.577  327.146   36.577   0.0000   0.0000  167.588   9.5602  ?   ?  0.000000 9.560165 
1 1 1   10  -32   11 o  169.176   9.5748  333.479   36.982  333.479   36.982   0.0000   0.0000  169.176   9.5748  ?   ?  0.000000 9.574843 
1 1 1   10  -32   12 f  234.921   7.6762  638.875   41.284  567.305   57.360  715.797   59.466  220.036   11.410  247.628   10.499 -27.59245 15.50584 
1 1 1   10  -32   13 o  120.244   6.7661  167.431   18.576  156.437   25.210  180.491   27.476  115.614   9.5982  124.206   9.7274 -8.592010 13.66557 
1 1 1   10  -32   14 o   98.070   6.7128  111.556   15.001  125.870   20.833   96.145   21.617  103.772   8.8415   90.164   10.664 13.60797 13.85291 
1 1 1   10  -32   15 o  149.164   9.6410  260.109   32.791   0.0000   0.0000  260.109   32.791  ?   ?   149.164   9.6410 0.000000 9.641018 
1 1 1   10  -32   16 o   38.174   12.723   16.388   13.044   0.0000   0.0000   16.388   13.044  ?   ?    38.174   12.723 0.000000 12.72272 
1 1 1   10  -32   17 o  124.651   9.3260  182.046   26.456  182.046   26.456   0.0000   0.0000  124.651   9.3260  ?   ?  0.000000 9.325970 
1 1 1   10  -32   18 o   78.058   7.0787   71.127   12.529   61.235   17.606   81.277   17.835   71.401   11.118   82.908   9.5586 -11.50729 14.66197 
1 1 1   10  -32   19 o  126.151   6.9708  184.949   20.081  230.194   30.394  149.902   26.751  139.987   9.5280  112.522   10.491 27.46434 14.17218 
1 1 1   10  -32   20 o   51.160   8.8546   31.402   10.009   46.960   15.533   20.356   13.089   62.155   11.319   41.210   12.647 20.94445 16.97205 
1 1 1   10  -32   21 o  116.572   6.6590  158.115   17.721  189.541   25.566  129.051   24.586  126.975   8.8381  104.114   10.442 22.86146 13.67998 
1 1 1   10  -32   22 o   84.128   7.2297   82.965   13.808   92.038   19.552   73.939   19.503   87.834   9.8817   78.166   11.204 9.667999 14.93882 
1 1 1   10  -32   23 o   76.128   10.896   70.239   18.474   70.239   18.474   0.0000   0.0000   76.128   10.896  ?   ?  0.000000 10.89600 
1 1 1   10  -32   24 o   52.802   8.5984   33.583   10.050   42.531   15.200   26.633   13.396   58.551   11.733   46.127   12.402 12.42420 17.07274 
1 1 1   10  -32   25 o   45.236   12.890   25.719   14.014   0.0000   0.0000   25.719   14.014  ?   ?    45.236   12.890 0.000000 12.89023 
1 1 1   10  -32   26 o  125.378   6.7179  184.280   19.238  184.005   27.126  184.558   27.289  123.853   9.6295  124.014   9.6754 -0.1605225 13.65067 
1 1 1   10  -32   27 o  118.080   9.7003  168.131   26.027   0.0000   0.0000  168.131   26.027  ?   ?   118.080   9.7003 0.000000 9.700320 
1 1 1   10  -32   28 o   64.314   11.580   52.075   16.445   0.0000   0.0000   52.075   16.445  ?   ?    64.314   11.580 0.000000 11.58002 
1 1 1   10  -32   29 o  108.640   6.8179  139.546   16.894  137.046   23.783  142.092   24.003  105.893   9.9122  107.906   9.8106 -2.012398 13.94630 
1 1 1   10  -32   30 o   51.244   8.4633   32.238   9.5953   19.360   14.508   42.251   12.793   39.380   13.419   58.161   9.9522 -18.78128 16.70654 
1 1 1   10  -32   31 o   45.205   9.2788   25.696   9.2932   13.347   12.395   41.548   14.044   34.021   12.335   56.843   11.176 -22.82201 16.64466 
1 1 1   10  -32   32 o   57.001   8.1559   39.939   10.354   53.967   15.514   28.671   13.904   64.923   10.803   46.170   12.728 18.75323 16.69424 
1 1 1   10  -32   33 o   58.322   12.200   45.449   15.786   45.449   15.786   0.0000   0.0000   58.322   12.200  ?   ?  0.000000 12.19962 
1 1 1   10  -32   34 o   43.524   12.989   26.175   13.942   26.175   13.942   0.0000   0.0000   43.524   12.989  ?   ?  0.000000 12.98908 
1 1 1   10  -31    0 o  102.744   8.9818  123.106   20.943  123.106   20.943   0.0000   0.0000  102.744   8.9818  ?   ?  0.000000 8.981776 
1 1 1   10  -31    1 o   90.854   9.9712   96.841   20.427   0.0000   0.0000   96.841   20.427  ?   ?    90.854   9.9712 0.000000 9.971215 
1 1 1   10  -31    2 o  195.880   7.2139  443.029   32.338  438.205   44.238  448.565   47.392  194.166   9.9719  196.286   10.571 -2.120453 14.53228 
1 1 1   10  -31    4 o  213.760   10.784  531.886   52.676   0.0000   0.0000  531.886   52.676  ?   ?   213.760   10.784 0.000000 10.78423 
1 1 1   10  -31    5 o   27.048   10.872   3.9932   10.311   3.9932   10.311   0.0000   0.0000   27.048   10.872  ?   ?  0.000000 10.87221 
1 1 1   10  -31    6 o  170.995   6.8573  337.454   26.826  339.777   36.912  334.855   39.053  171.062   9.4495  169.663   10.086 1.399109 13.82126 
1 1 1   10  -31    7 o  127.914   6.5741  188.954   19.213  207.135   26.393  168.460   28.022  133.587   8.6652  120.091   10.277 13.49636 13.44283 
1 1 1   10  -31    8 o   55.995   8.2336   36.972   10.254   22.727   14.694   50.494   14.316   43.950   13.383   65.301   9.8708 -21.35113 16.62937 
1 1 1   10  -31    9 o  177.965   6.9187  365.591   28.173  381.590   39.191  348.482   40.528  181.277   9.4634  173.014   10.264 8.263840 13.96117 
1 1 1   10  -31   10 o  163.507   6.7612  308.611   25.288  315.419   35.171  301.325   36.387  164.779   9.3491  160.910   9.9122 3.868652 13.62565 
1 1 1   10  -31   11 f  146.064   9.2652  248.036   30.864  248.036   30.864   0.0000   0.0000  146.064   9.2652  ?   ?  0.000000 9.265235 
1 1 1   10  -31   12 o  142.195   9.2709  235.186   30.056  235.186   30.056   0.0000   0.0000  142.195   9.2709  ?   ?  0.000000 9.270931 
1 1 1   10  -31   13 o   74.627   7.2417   64.855   12.233   44.867   16.874   87.001   17.762   60.894   12.507   86.198   9.1269 -25.30444 15.48282 
1 1 1   10  -31   14 o   86.162   6.9304   86.179   13.574   93.725   17.678   75.342   21.187   89.564   8.7203   79.481   12.002 10.08361 14.83516 
1 1 1   10  -31   15 o  173.289   6.8541  346.991   27.174  332.097   37.965  362.640   38.914  168.798   9.8539  176.470   9.6559 -7.672791 13.79620 
1 1 1   10  -31   16 o  153.003   6.6945  270.622   23.424  304.798   32.896  235.467   33.363  161.884   8.8983  141.850   10.331 20.03369 13.63452 
1 1 1   10  -31   17 o   97.572   9.2064  111.522   20.349   0.0000   0.0000  111.522   20.349  ?   ?    97.572   9.2064 0.000000 9.206356 
1 1 1   10  -31   18 o   71.437   7.3996   59.644   11.943   68.477   16.869   50.769   16.910   76.060   9.9101   64.856   11.808 11.20446 15.41592 
1 1 1   10  -31   19 o  272.344   8.1713  861.131   50.959  746.911   71.300  980.399   72.858  251.529   12.403  289.124   11.013 -37.59497 16.58689 
1 1 1   10  -31   20 f  207.837   7.2771  500.841   34.619  510.539   49.037  491.206   48.879  208.663   10.283  204.587   10.457 4.076187 14.66562 
1 1 1   10  -31   21 o  162.413   6.7841  305.849   25.203  293.161   35.111  319.336   36.199  158.045   9.7382  165.023   9.6104 -6.977921 13.68184 
1 1 1   10  -31   22 o   36.969   12.273   15.562   12.141   15.562   12.141   0.0000   0.0000   36.969   12.273  ?   ?  0.000000 12.27318 
1 1 1   10  -31   23 o   70.584   7.7692   58.676   12.364   59.558   17.603   57.817   17.370   70.106   11.340   69.043   11.370 1.063736 16.05789 
1 1 1   10  -31   25 o   40.467   13.202   19.456   14.071   19.456   14.071   0.0000   0.0000   40.467   13.202  ?   ?  0.000000 13.20241 
1 1 1   10  -31   26 o   27.889   10.025   7.9767   8.1668  -9.4493   10.903   30.255   12.328   20.434   9.5230   49.350   11.159 -28.91593 14.67018 
1 1 1   10  -31   27 o   59.148   8.4262   42.013   11.103   54.622   15.851   29.867   15.557   66.758   10.720   48.474   13.501 18.28412 17.23947 
1 1 1   10  -31   28 o   96.326   9.4368  111.629   20.571   0.0000   0.0000  111.629   20.571  ?   ?    96.326   9.4368 0.000000 9.436758 
1 1 1   10  -31   29 o   57.981   10.920   41.987   13.982   0.0000   0.0000   41.987   13.982  ?   ?    57.981   10.920 0.000000 10.92005 
1 1 1   10  -31   30 o   97.902   6.9098  113.375   15.408  121.514   21.755  105.182   21.826   99.967   9.6113   92.454   10.483 7.513237 14.22219 
1 1 1   10  -31   31 o  108.999   6.8207  140.700   16.958  145.260   23.832  136.023   24.135  109.057   9.6313  105.166   10.136 3.890572 13.98234 
1 1 1   10  -31   32 o   98.313   6.7303  114.871   15.077  124.365   20.728  104.206   21.970  100.896   9.0579   91.193   10.713 9.703430 14.02939 
1 1 1   10  -31   33 o   23.714   9.2611   4.7315   7.2825  -3.1329   11.711   9.6900   9.2991   23.491   10.527   29.505   10.686 -6.014416 15.00040 
1 1 1   10  -31   34 f   39.672   9.7422   20.276   8.7943   26.243   11.639   12.337   13.426   44.519   11.366   33.371   12.694 11.14753 17.03889 
1 1 1   10  -31   35 o   93.526   10.074  111.127   21.258  111.127   21.258   0.0000   0.0000   93.526   10.074  ?   ?  0.000000 10.07373 
1 1 1   10  -31   36 o  119.846   9.5282  181.143   25.962  181.143   25.962   0.0000   0.0000  119.846   9.5282  ?   ?  0.000000 9.528161 
1 1 1   10  -30    0 o  226.484   11.308  597.102   58.528   0.0000   0.0000  597.102   58.528  ?   ?   226.484   11.308 0.000000 11.30838 
1 1 1   10  -30    1 o  122.876   6.5247  174.293   18.313  156.270   24.463  197.270   27.621  115.894   9.2854  130.293   9.3088 -14.39867 13.14813 
1 1 1   10  -30    2 o   93.071   6.4769  100.184   13.733  102.480   18.611   97.440   20.348   93.795   8.7565   91.234   9.8867 2.560326 13.20693 
1 1 1   10  -30    3 o   67.395   6.8984   52.848   10.508   64.137   14.427   40.093   15.335   74.033   8.6643   57.694   11.987 16.33882 14.79026 
1 1 1   10  -30    4 o  166.430   10.015  321.772   38.034   0.0000   0.0000  321.772   38.034  ?   ?   166.430   10.015 0.000000 10.01497 
1 1 1   10  -30    5 o  138.991   9.5468  224.447   30.234   0.0000   0.0000  224.447   30.234  ?   ?   138.991   9.5468 0.000000 9.546838 
1 1 1   10  -30    6 o   78.041   6.7154   70.631   11.897   72.092   16.258   68.947   17.457   78.453   9.2154   76.511   10.207 1.942398 13.75158 
1 1 1   10  -30    7 f   96.243   6.5331  107.106   14.329  107.687   19.518  106.426   21.103   96.138   8.9591   95.419   9.7858 0.7185211 13.26747 
1 1 1   10  -30    8 o   98.331   6.5443  111.791   14.668   98.973   19.972  126.799   21.612   92.011   9.6103  104.354   9.1259 -12.34244 13.25292 
1 1 1   10  -30    9 f  190.122   7.0089  416.952   30.495  427.591   42.334  405.477   43.966  191.998   9.6491  186.798   10.307 5.200119 14.11885 
1 1 1   10  -30   10 o  182.350   6.8981  383.562   28.784  351.934   39.986  417.579   41.468  174.030   10.066  189.735   9.5647 -15.70520 13.88520 
1 1 1   10  -30   11 o  285.906   12.118  953.183   79.243   0.0000   0.0000  953.183   79.243  ?   ?   285.906   12.118 0.000000 12.11788 
1 1 1   10  -30   12 o  145.173   9.2399  244.777   30.591  244.777   30.591   0.0000   0.0000  145.173   9.2399  ?   ?  0.000000 9.239921 
1 1 1   10  -30   13 o  241.047   10.837  676.133   59.730  676.133   59.730   0.0000   0.0000  241.047   10.837  ?   ?  0.000000 10.83693 
1 1 1   10  -30   14 o  221.313   7.4411  565.685   37.698  520.666   52.411  613.943   54.264  211.408   10.851  229.778   10.328 -18.37029 14.98018 
1 1 1   10  -30   15 o  189.948   6.9656  416.540   30.280  505.087   43.028  329.668   42.620  208.703   9.0147  167.984   11.130 40.71986 14.32289 
1 1 1   10  -30   16 o  307.848   8.7716  1097.64   61.840  1084.11   86.976  1111.46   87.943  304.331   12.493  308.161   12.475 -3.830383 17.65494 
1 1 1   10  -30   17 o  136.788   6.4313  216.094   20.111  196.485   27.541  238.496   29.436  129.872   9.3121  143.215   9.0115 -13.34308 12.95852 
1 1 1   10  -30   18 o  134.024   9.2237  209.252   28.167   0.0000   0.0000  209.252   28.167  ?   ?   134.024   9.2237 0.000000 9.223734 
1 1 1   10  -30   19 o  257.158   11.406  774.071   67.076   0.0000   0.0000  774.071   67.076  ?   ?   257.158   11.406 0.000000 11.40650 
1 1 1   10  -30   20 o  214.419   7.2919  532.101   35.791  448.263   49.702  622.405   51.582  195.513   11.135  231.059   9.7602 -35.54608 14.80720 
1 1 1   10  -30   21 o  237.232   10.957  659.884   59.428  659.884   59.428   0.0000   0.0000  237.232   10.957  ?   ?  0.000000 10.95709 
1 1 1   10  -30   22 o   31.556   10.804   10.765   9.4079   9.4933   13.676   11.907   12.962   33.512   12.796   34.696   12.609 -1.183769 17.96437 
1 1 1   10  -30   23 o   49.973   11.884   30.613   13.414   0.0000   0.0000   30.613   13.414  ?   ?    49.973   11.884 0.000000 11.88371 
1 1 1   10  -30   24 o   95.377   10.068  107.862   21.682  107.862   21.682   0.0000   0.0000   95.377   10.068  ?   ?  0.000000 10.06828 
1 1 1   10  -30   25 o   63.052   12.089   48.760   16.838   48.760   16.838   0.0000   0.0000   63.052   12.089  ?   ?  0.000000 12.08893 
1 1 1   10  -30   26 o   66.461   10.541   53.477   15.524   53.477   15.524   0.0000   0.0000   66.461   10.541  ?   ?  0.000000 10.54079 
1 1 1   10  -30   27 o  154.932   6.7654  279.983   23.971  302.166   34.126  258.378   33.679  159.720   9.3613  147.299   10.034 12.42064 13.72249 
1 1 1   10  -30   28 o   61.673   7.8517   45.290   10.850   31.475   14.831   61.193   15.913   49.910   12.877   71.085   10.045 -21.17474 16.33146 
1 1 1   10  -30   29 f   84.641   10.331   86.992   19.632   0.0000   0.0000   86.992   19.632  ?   ?    84.641   10.331 0.000000 10.33148 
1 1 1   10  -30   30 f   49.884   12.766   31.911   14.658   0.0000   0.0000   31.911   14.658  ?   ?    49.884   12.766 0.000000 12.76594 
1 1 1   10  -30   31 o   97.784   6.7188  112.805   14.970  120.001   21.603  106.159   20.762   99.440   9.5955   93.344   9.8511 6.096321 13.75202 
1 1 1   10  -30   32 o   20.148   8.8885  -1.6848   8.0221   20.897   11.536 -22.8331   11.163   40.455   11.747   16.607   8.1886 23.84752 14.31967 
1 1 1   10  -30   33 o   75.073   7.3994   67.623   12.569   61.236   17.749   74.048   17.802   69.248   11.590   77.036   10.341 -7.787193 15.53267 
1 1 1   10  -30   34 o   34.896   10.109   15.482   8.5523   21.837   13.005   10.640   11.352   40.774   12.623   31.418   11.733 9.355902 17.23358 
1 1 1   10  -30   35 f   35.239   11.735   15.772   11.098   0.0000   0.0000   15.772   11.098  ?   ?    35.239   11.735 0.000000 11.73515 
1 1 1   10  -30   36 o   29.251   11.077   9.1129   10.195   9.1129   10.195   0.0000   0.0000   29.251   11.077  ?   ?  0.000000 11.07657 
1 1 1   10  -30   37 o  114.791   9.8585  167.180   25.692  167.180   25.692   0.0000   0.0000  114.791   9.8585  ?   ?  0.000000 9.858480 
1 1 1   10  -29    0 o  174.643   9.4225  353.409   37.584  353.409   37.584   0.0000   0.0000  174.643   9.4225  ?   ?  0.000000 9.422543 
1 1 1   10  -29    1 o  131.700   8.9757  201.141   26.937  201.141   26.937   0.0000   0.0000  131.700   8.9757  ?   ?  0.000000 8.975685 
1 1 1   10  -29    2 o  224.844   7.5943  583.049   39.088  626.964   53.756  533.778   56.939  232.626   10.104  214.226   11.638 18.39964 15.41221 
1 1 1   10  -29    3 o  113.516   6.3795  148.685   16.535  141.859   22.514  156.677   24.362  110.509   8.9641  116.129   9.2267 -5.620102 12.86417 
1 1 1   10  -29    4 o  311.586   8.9107  1121.35   63.583  1136.34   88.433  1105.31   91.483  312.568   12.366  308.035   12.984 4.532776 17.93075 
1 1 1   10  -29    5 o  114.365   6.3735  150.907   16.644  154.198   22.892  147.217   24.241  115.283   8.7270  112.503   9.4873 2.780281 12.89068 
1 1 1   10  -29    6 o  119.839   9.5043  166.920   25.897   0.0000   0.0000  166.920   25.897  ?   ?   119.839   9.5043 0.000000 9.504317 
1 1 1   10  -29    7 o   34.598   12.128   12.318   11.884   0.0000   0.0000   12.318   11.884  ?   ?    34.598   12.128 0.000000 12.12761 
1 1 1   10  -29    8 o  352.975   9.5790  1440.69   77.439  1379.43  108.346  1504.66  110.723  343.781   13.776  359.210   13.470 -15.42831 19.26671 
1 1 1   10  -29    9 o  213.073   7.2768  523.452   35.492  519.657   49.367  527.511   51.062  211.701   10.202  213.232   10.478 -1.531006 14.62450 
1 1 1   10  -29   10 o  260.609   7.9478  783.674   47.427  721.877   66.231  848.717   67.947  249.164   11.627  270.413   10.984 -21.24911 15.99477 
1 1 1   10  -29   11 o  262.066   8.0115  792.645   48.075  792.622   67.042  792.670   68.975  261.205   11.222  261.109   11.552 0.9561157E-01 16.10529 
1 1 1   10  -29   12 o   56.170   8.0648   37.116   10.087   46.832   13.631   25.354   14.998   62.913   9.7678   46.155   13.393 16.75855 16.57618 
1 1 1   10  -29   13 o  143.536   9.8538  239.485   32.227   0.0000   0.0000  239.485   32.227  ?   ?   143.536   9.8538 0.000000 9.853779 
1 1 1   10  -29   14 o  220.337   10.371  563.740   52.238  563.740   52.238   0.0000   0.0000  220.337   10.371  ?   ?  0.000000 10.37097 
1 1 1   10  -29   15 o  195.532   9.9205  443.883   44.323  443.883   44.323   0.0000   0.0000  195.532   9.9205  ?   ?  0.000000 9.920538 
1 1 1   10  -29   16 o   22.734   8.1171   5.0878   5.3439  -6.4149   7.4102   17.552   7.7138   17.093   7.9268   38.207   8.9626 -21.11384 11.96503 
1 1 1   10  -29   17 o  319.831   8.9306  1184.21   65.415  1207.30   92.123  1160.72   92.903  321.409   12.527  314.958   12.894 6.450531 17.97738 
1 1 1   10  -29   18 o  190.366   6.9105  418.351   30.108  353.885   41.638  488.988   43.586  174.242   10.472  205.260   9.2868 -31.01822 13.99702 
1 1 1   10  -29   19 o  200.225   10.109  466.666   46.250   0.0000   0.0000  466.666   46.250  ?   ?   200.225   10.109 0.000000 10.10876 
1 1 1   10  -29   21 o  163.168   6.5776  307.554   24.553  298.936   34.024  316.919   35.468  160.240   9.3022  164.973   9.4175 -4.733170 13.23703 
1 1 1   10  -29   22 o   78.717   10.630   73.526   18.693   0.0000   0.0000   73.526   18.693  ?   ?    78.717   10.630 0.000000 10.63011 
1 1 1   10  -29   23 o  102.228   6.8829  121.306   16.036  119.234   22.694  123.373   22.664  100.660   9.9652  102.459   9.7670 -1.799156 13.95345 
1 1 1   10  -29   24 o  133.583   6.6374  206.762   20.262  225.272   29.030  189.177   28.295  138.784   9.1759  126.947   9.7984 11.83691 13.42406 
1 1 1   10  -29   25 o   36.936   10.901   16.316   9.8631   0.7751   14.299   30.421   13.622   28.945   12.314   49.779   12.065 -20.83405 17.23893 
1 1 1   10  -29   26 f  199.363   10.276  468.501   46.804  468.501   46.804   0.0000   0.0000  199.363   10.276  ?   ?  0.000000 10.27563 
1 1 1   10  -29   27 o   74.267   11.102   66.669   18.323   66.669   18.323   0.0000   0.0000   74.267   11.102  ?   ?  0.000000 11.10238 
1 1 1   10  -29   28 o   87.285   10.467   91.551   20.526   91.551   20.526   0.0000   0.0000   87.285   10.467  ?   ?  0.000000 10.46650 
1 1 1   10  -29   29 o  200.685   7.2732  471.158   33.406  467.231   46.991  475.171   47.499  197.775   10.401  199.433   10.426 -1.658264 14.72655 
1 1 1   10  -29   30 o   91.694   6.8043   98.721   14.201   98.449   20.658   98.966   19.554   90.277   10.158   90.786   9.5377 -0.5094299 13.93377 
1 1 1   10  -29   32 o   96.034   6.7861  108.798   14.844  116.009   21.504  102.234   20.515   97.765   9.7235   91.621   9.9258 6.144310 13.89491 
1 1 1   10  -29   33 o  141.468   6.7101  236.061   21.699  214.998   30.035  259.057   31.384  132.779   9.9396  146.253   9.4104 -13.47411 13.68766 
1 1 1   10  -29   34 o   67.837   7.8513   55.581   11.985   63.623   16.879   47.406   17.019   71.203   10.669   60.196   12.731 11.00681 16.61076 
1 1 1   10  -29   35 o   34.247   10.576   14.788   9.1358   11.100   13.019   18.366   12.824   32.664   12.482   37.969   12.614 -5.304867 17.74539 
1 1 1   10  -29   36 o   21.467   8.8928   2.2219   7.1568   7.1861   9.3155  -4.9288   11.180   27.342   10.530   22.048   10.043 5.293756 14.55140 
1 1 1   10  -29   37 o   32.753   12.304   12.264   12.524   12.264   12.524   0.0000   0.0000   32.753   12.304  ?   ?  0.000000 12.30414 
1 1 1   10  -29   38 o   33.610   12.307   13.776   12.382   13.776   12.382   0.0000   0.0000   33.610   12.307  ?   ?  0.000000 12.30660 
1 1 1   10  -28    0 o   98.552   6.5156  112.186   14.638  134.428   19.603   84.152   22.007  107.729   7.9944   84.453   11.679 23.27674 14.15349 
1 1 1   10  -28    1 o  106.306   8.9055  131.232   21.504  131.232   21.504   0.0000   0.0000  106.306   8.9055  ?   ?  0.000000 8.905541 
1 1 1   10  -28    2 o  278.807   11.592  901.793   73.929  901.793   73.929   0.0000   0.0000  278.807   11.592  ?   ?  0.000000 11.59202 
1 1 1   10  -28    3 o  153.926   6.7248  273.043   23.672  299.330   32.408  242.975   34.661  160.878   8.8210  144.603   10.528 16.27554 13.73505 
1 1 1   10  -28    4 o   71.457   6.6646   59.234   10.791   68.526   14.932   49.074   15.613   76.621   8.6524   64.256   10.994 12.36477 13.99078 
1 1 1   10  -28    5 o   98.715   6.3226  112.497   14.233  110.928   19.583  114.254   20.722   97.688   8.8400   99.092   9.2282 -1.404297 12.77910 
1 1 1   10  -28    6 f  338.476   9.3410  1323.12   72.411  1334.64  101.064  1310.96  103.800  338.748   13.039  335.541   13.522 3.206909 18.78435 
1 1 1   10  -28    7 o  196.646   10.271  448.110   46.143   0.0000   0.0000  448.110   46.143  ?   ?   196.646   10.271 0.000000 10.27139 
1 1 1   10  -28    8 o   42.594   12.065   21.582   12.314   0.0000   0.0000   21.582   12.314  ?   ?    42.594   12.065 0.000000 12.06500 
1 1 1   10  -28    9 o  201.737   7.0999  468.959   32.784  467.979   45.591  470.008   47.177  201.023   9.9238  201.390   10.252 -0.3672638 14.26860 
1 1 1   10  -28   10 o  158.031   9.6039  289.460   34.629   0.0000   0.0000  289.460   34.629  ?   ?   158.031   9.6039 0.000000 9.603894 
1 1 1   10  -28   11 o  256.937   7.9111  761.365   46.542  760.250   64.937  762.544   66.740  255.993   11.092  256.297   11.388 -0.3038025 15.89665 
1 1 1   10  -28   12 o  183.492   6.9337  388.058   29.114  390.727   40.155  385.100   42.272  183.669   9.5699  182.218   10.160 1.450958 13.95727 
1 1 1   10  -28   13 o  215.997   7.2631  537.836   35.913  598.143   50.559  476.425   51.020  227.295   9.7256  202.507   11.032 24.78819 14.70676 
1 1 1   10  -28   14 o  407.447   10.597  1923.38   98.895  1962.86  139.264  1883.21  140.462  409.515   14.859  400.851   15.314 8.663483 21.33763 
1 1 1   10  -28   15 o  130.686   8.6970  197.989   25.907  197.989   25.907   0.0000   0.0000  130.686   8.6970  ?   ?  0.000000 8.697005 
1 1 1   10  -28   16 o  177.340   9.3777  364.547   37.989  364.547   37.989   0.0000   0.0000  177.340   9.3777  ?   ?  0.000000 9.377676 
1 1 1   10  -28   17 o  153.467   6.3696  271.531   22.361  258.735   31.157  285.122   32.110  149.338   9.1448  156.829   8.9687 -7.491440 12.80873 
1 1 1   10  -28   18 o  137.475   6.2167  217.956   19.541  224.098   27.472  211.666   27.802  139.008   8.6640  135.012   9.0348 3.995728 12.51763 
1 1 1   10  -28   19 o   37.161   10.296   16.497   9.0736   16.497   9.0736   0.0000   0.0000   37.161   10.296  ?   ?  0.000000 10.29623 
1 1 1   10  -28   20 o  115.535   9.5558  155.692   25.083   0.0000   0.0000  155.692   25.083  ?   ?   115.535   9.5558 0.000000 9.555835 
1 1 1   10  -28   21 o  101.747   9.7655  121.165   22.499   0.0000   0.0000  121.165   22.499  ?   ?   101.747   9.7655 0.000000 9.765513 
1 1 1   10  -28   22 o   62.358   6.8903   45.391   9.6858   46.265   12.018   43.771   16.360   62.656   8.5935   60.145   12.282 2.510948 14.98948 
1 1 1   10  -28   23 o  209.394   7.1522  506.863   34.282  447.908   47.894  568.807   49.093  195.783   10.712  221.059   9.7112 -25.27588 14.45858 
1 1 1   10  -28   24 o  211.060   7.2730  515.547   35.137  494.484   49.152  537.562   50.250  205.645   10.460  214.521   10.248 -8.875549 14.64359 
1 1 1   10  -28   25 o  129.628   6.7530  194.685   19.998  206.432   28.310  182.984   28.254  132.854   9.3552  124.876   9.9519 7.977821 13.65870 
1 1 1   10  -28   26 o  118.981   6.6572  164.198   18.086  169.653   26.075  159.140   25.106  120.214   9.5400  116.422   9.4891 3.791992 13.45564 
1 1 1   10  -28   27 o   61.555   7.6357   44.652   10.544   50.398   15.063   39.131   14.764   64.733   10.511   56.564   11.769 8.169266 15.77976 
1 1 1   10  -28   28 o  219.373   10.659  569.273   53.446  569.273   53.446   0.0000   0.0000  219.373   10.659  ?   ?  0.000000 10.65937 
1 1 1   10  -28   29 o   94.365   6.7805  104.005   14.570  101.093   19.938  107.342   21.344   92.182   9.5743   94.877   9.9618 -2.694427 13.81687 
1 1 1   10  -28   30 o   30.852   10.825   10.254   9.4690   26.207   13.708  -4.3047   13.095   45.798   12.642   25.086   11.195 20.71278 16.88664 
1 1 1   10  -28   31 o   43.904   9.6271   23.733   9.4220   29.890   14.564   19.301   12.356   48.611   12.869   39.722   12.305 8.888977 17.80519 
1 1 1   10  -28   32 o   50.564   12.764   32.636   14.795   0.0000   0.0000   32.636   14.795  ?   ?    50.564   12.764 0.000000 12.76430 
1 1 1   10  -28   33 o   39.403   10.321   19.455   9.4316   27.712   13.621   11.850   13.073   46.489   12.508   33.852   12.600 12.63656 17.75461 
1 1 1   10  -28   34 o   33.539   10.127   13.882   8.4378   24.615   12.987   6.0418   11.100   43.710   12.393   28.355   11.320 15.35515 16.78520 
1 1 1   10  -28   35 o   74.482   7.1859   66.326   12.118   69.525   17.720   63.517   16.608   74.510   10.679   71.280   10.476 3.230057 14.95930 
1 1 1   10  -28   36 o   94.966   6.5819  107.258   14.241  119.055   19.862   94.779   20.428   98.656   8.8770   86.897   10.465 11.75853 13.72303 
1 1 1   10  -28   37 o   15.018   7.0401  -5.6659   6.1046 -13.8827   10.135  -0.9869   7.6477   17.557   8.4614   19.875   8.7264 -2.317640 12.15512 
1 1 1   10  -28   38 o   46.276   12.839   29.444   14.098   29.444   14.098   0.0000   0.0000   46.276   12.839  ?   ?  0.000000 12.83921 
1 1 1   10  -28   39 o   40.161   12.752   22.055   13.189   22.055   13.189   0.0000   0.0000   40.161   12.752  ?   ?  0.000000 12.75230 
1 1 1   10  -27    0 o  270.745   8.3115  845.189   51.525  906.980   70.876  775.930   75.037  279.847   11.070  258.377   12.707 21.47003 16.85292 
1 1 1   10  -27    1 o  126.624   6.5020  184.818   18.811  196.115   25.562  171.475   27.780  130.178   8.6141  121.464   10.067 8.714340 13.24956 
1 1 1   10  -27    2 o  264.174   11.215  808.487   67.763  808.487   67.763   0.0000   0.0000  264.174   11.215  ?   ?  0.000000 11.21487 
1 1 1   10  -27    3 o  150.512   9.0133  262.068   30.957  262.068   30.957   0.0000   0.0000  150.512   9.0133  ?   ?  0.000000 9.013274 
1 1 1   10  -27    4 o  109.310   6.2734  137.785   15.654  111.340   21.374  168.386   22.992   97.771   9.6623  120.623   8.3666 -22.85128 12.78124 
1 1 1   10  -27    5 o  232.038   7.5508  620.267   40.112  634.358   55.544  604.909   57.989  234.143   10.374  228.475   11.105 5.667709 15.19636 
1 1 1   10  -27    6 o  119.890   6.3203  165.673   17.310  168.029   23.824  163.038   25.193  120.448   8.6863  118.538   9.3463 1.909393 12.75952 
1 1 1   10  -27    7 o  193.617   6.9995  431.742   31.016  428.691   42.868  435.095   44.933  192.501   9.7457  193.863   10.146 -1.361969 14.06822 
1 1 1   10  -27    8 o   69.667   10.295   57.233   15.948   0.0000   0.0000   57.233   15.948  ?   ?    69.667   10.295 0.000000 10.29533 
1 1 1   10  -27    9 o  227.851   10.733  601.361   55.905   0.0000   0.0000  601.361   55.905  ?   ?   227.851   10.733 0.000000 10.73311 
1 1 1   10  -27   10 o  124.031   6.3519  177.316   18.000  184.190   24.868  169.750   26.089  126.124   8.6532  120.928   9.4869 5.195961 12.84055 
1 1 1   10  -27   11 o  202.321   7.0501  471.521   32.649  449.734   45.533  494.576   46.840  197.067   10.113  206.723   9.9129 -9.655319 14.16093 
1 1 1   10  -27   12 o  130.588   6.2819  196.514   18.751  210.617   26.508  182.390   26.527  134.896   8.6170  125.388   9.2947 9.508385 12.67449 
1 1 1   10  -27   13 o  346.703   9.4558  1388.62   75.084  1557.55  105.785  1217.11  106.590  366.099   12.623  322.882   14.437 43.21783 19.17745 
1 1 1   10  -27   14 o  202.469   6.9813  472.316   32.355  469.865   45.266  474.876   46.264  201.432   9.8324  202.471   9.9984 -1.038757 14.02296 
1 1 1   10  -27   15 o  160.373   6.4209  296.306   23.559  296.914   32.857  295.662   33.797  160.150   8.9855  159.761   9.2677 0.3893585 12.90850 
1 1 1   10  -27   16 o   63.182   8.8808   46.956   12.509   46.956   12.509   0.0000   0.0000   63.182   8.8808  ?   ?  0.000000 8.880821 
1 1 1   10  -27   17 o  171.324   9.2508  340.020   36.198  340.020   36.198   0.0000   0.0000  171.324   9.2508  ?   ?  0.000000 9.250842 
1 1 1   10  -27   18 o   51.783   9.5761   31.968   10.949   31.968   10.949   0.0000   0.0000   51.783   9.5761  ?   ?  0.000000 9.576086 
1 1 1   10  -27   19 o   72.814   6.0996   61.420   10.088   51.223   13.790   73.159   14.797   65.918   9.3909   79.200   8.2715 -13.28238 12.51427 
1 1 1   10  -27   20 o   80.669   9.6804   76.370   17.545   0.0000   0.0000   76.370   17.545  ?   ?    80.669   9.6804 0.000000 9.680352 
1 1 1   10  -27   21 o   79.610   6.2132   73.396   11.249   82.234   14.973   61.943   17.045   84.053   7.8621   72.325   10.595 11.72762 13.19326 
1 1 1   10  -27   22 o  131.237   9.4681  200.536   28.294   0.0000   0.0000  200.536   28.294  ?   ?   131.237   9.4681 0.000000 9.468059 
1 1 1   10  -27   23 o  121.562   9.5486  172.389   26.396   0.0000   0.0000  172.389   26.396  ?   ?   121.562   9.5486 0.000000 9.548633 
1 1 1   10  -27   24 o  142.115   6.3995  233.262   20.795  179.875   28.557  293.537   30.343  124.005   10.134  159.056   8.3509 -35.05140 13.13124 
1 1 1   10  -27   25 o   54.743   9.2054   35.695   11.143   36.637   16.013   34.811   15.515   54.792   12.954   53.419   12.831 1.373001 18.23298 
1 1 1   10  -27   26 o   72.030   7.8364   60.771   12.732   49.645   18.281   71.249   17.742   63.842   12.935   77.527   10.232 -13.68547 16.49245 
1 1 1   10  -27   27 o   85.909   6.9844   85.917   13.637   83.702   18.657   88.459   19.981   84.146   9.8584   86.421   10.287 -2.275185 14.24843 
1 1 1   10  -27   28 o   93.941   7.1067  102.816   15.191  102.137   21.529  103.490   21.439   92.816   10.291   93.471   10.169 -0.6554108 14.46731 
1 1 1   10  -27   29 o   52.300   13.157   33.931   15.758   33.931   15.758   0.0000   0.0000   52.300   13.157  ?   ?  0.000000 13.15664 
1 1 1   10  -27   30 o   73.008   7.7247   62.809   12.733   76.147   18.093   49.723   17.922   79.746   10.125   63.363   12.779 16.38369 16.30430 
1 1 1   10  -27   31 o  173.487   6.9309  351.164   27.510  353.807   38.338  348.360   39.496  172.683   9.7239  171.108   10.114 1.574722 14.03032 
1 1 1   10  -27   32 o   47.557   9.8153   27.794   10.346   39.686   14.726   16.205   14.538   56.412   11.769   38.032   13.407 18.37966 17.83945 
1 1 1   10  -27   33 o   69.719   10.284   59.408   15.944   0.0000   0.0000   59.408   15.944  ?   ?    69.719   10.284 0.000000 10.28447 
1 1 1   10  -27   34 o   24.340   10.655  -1.3672   11.327   0.0000   0.0000  -1.3672   11.327  ?   ?    24.340   10.655 0.000000 10.65543 
1 1 1   10  -27   35 o   63.395   8.0976   48.505   11.500   42.616   16.261   54.397   16.266   57.386   12.697   65.803   11.182 -8.417202 16.91920 
1 1 1   10  -27   36 o   44.025   9.3249   24.275   9.1179   19.183   12.149   30.842   13.797   38.840   12.228   48.557   12.364 -9.717270 17.38884 
1 1 1   10  -27   37 o   81.249   6.9755   78.992   12.867   68.415   17.317   92.028   19.225   73.625   10.562   85.971   9.9377 -12.34646 14.50225 
1 1 1   10  -27   38 o   51.357   9.0370   33.127   10.251   25.463   14.380   41.046   14.618   43.332   13.248   55.748   11.806 -12.41586 17.74544 
1 1 1   10  -27   39 o   27.604   11.343   5.4235   11.517   5.4235   11.517   0.0000   0.0000   27.604   11.343  ?   ?  0.000000 11.34257 
1 1 1   10  -27   40 o   33.581   12.299   13.760   12.368   13.760   12.368   0.0000   0.0000   33.581   12.299  ?   ?  0.000000 12.29893 
1 1 1   10  -26    0 o  353.423   9.6003  1441.41   77.709  1366.42  107.543  1523.35  112.415  342.900   13.709  362.135   13.565 -19.23514 19.28563 
1 1 1   10  -26    1 o  201.025   10.591  467.820   48.637   0.0000   0.0000  467.820   48.637  ?   ?   201.025   10.591 0.000000 10.59131 
1 1 1   10  -26    2 o  169.250   6.7307  329.805   26.063  307.365   35.435  356.251   38.469  163.011   9.5238  175.525   9.5968 -12.51375 13.52043 
1 1 1   10  -26    3 o  663.330   22.850  5215.27  346.953  5215.27  346.953   0.0000   0.0000  663.330   22.850  ?   ?  0.000000 22.85021 
1 1 1   10  -26    4 o  236.877   10.566  648.926   57.230  648.926   57.230   0.0000   0.0000  236.877   10.566  ?   ?  0.000000 10.56572 
1 1 1   10  -26    5 o   99.265   8.8849  114.396   20.005  114.396   20.005   0.0000   0.0000   99.265   8.8849  ?   ?  0.000000 8.884873 
1 1 1   10  -26    6 o   39.852   10.940   18.914   10.297   0.0000   0.0000   18.914   10.297  ?   ?    39.852   10.940 0.000000 10.94018 
1 1 1   10  -26    7 o  328.058   9.0720  1240.93   68.161  1175.57   95.152  1309.81   97.687  318.280   13.069  336.102   12.701 -17.82205 18.22396 
1 1 1   10  -26    8 o  194.206   7.0366  434.238   31.276  480.345   43.504  384.918   44.995  203.937   9.3301  182.261   10.817 21.67621 14.28525 
1 1 1   10  -26    9 o  185.637   6.8431  396.731   29.072  388.617   40.340  405.500   41.934  183.333   9.6321  187.255   9.8028 -3.922073 13.74304 
1 1 1   10  -26   10 o  308.606   12.512  1104.67   88.338   0.0000   0.0000  1104.67   88.338  ?   ?   308.606   12.512 0.000000 12.51248 
1 1 1   10  -26   11 o  278.405   11.734  898.236   74.724   0.0000   0.0000  898.236   74.724  ?   ?   278.405   11.734 0.000000 11.73438 
1 1 1   10  -26   12 o   41.968   7.8837   20.932   7.3064   36.585   11.650   10.783   9.3807   55.561   9.4867   31.769   10.791 23.79187 14.36781 
1 1 1   10  -26   13 o  149.692   6.3223  258.030   21.647  262.222   30.161  253.578   31.086  150.587   8.7751  148.010   9.2072 2.577301 12.71909 
1 1 1   10  -26   14 o  264.226   7.9075  804.640   47.843  779.122   67.047  831.116   68.292  259.256   11.308  267.824   11.147 -8.568054 15.87895 
1 1 1   10  -26   15 o  135.294   6.1816  210.860   19.122  225.693   26.732  195.318   27.364  139.698   8.3857  129.789   9.2576 9.909195 12.49098 
1 1 1   10  -26   16 o  189.646   6.7777  414.275   29.419  431.867   41.334  396.216   41.880  193.212   9.3599  184.941   9.9143 8.271347 13.63458 
1 1 1   10  -26   17 o   35.709   9.9813   15.153   8.4863   15.153   8.4863   0.0000   0.0000   35.709   9.9813  ?   ?  0.000000 9.981288 
1 1 1   10  -26   18 o   98.601   8.4287  112.927   18.870  112.927   18.870   0.0000   0.0000   98.601   8.4287  ?   ?  0.000000 8.428720 
1 1 1   10  -26   20 o  236.485   7.4511  645.019   40.344  621.071   56.690  669.595   57.428  231.282   10.721  240.240   10.453 -8.958084 14.97340 
1 1 1   10  -26   21 o  166.099   6.5774  318.082   24.995  274.219   34.691  365.434   36.045  153.616   9.9039  177.642   8.8793 -24.02660 13.30146 
1 1 1   10  -26   22 o   17.954   7.7132  -0.4326   5.7109  -7.5336   7.0055   13.636   9.8605   15.936   7.4930   34.603   11.031 -18.66694 13.33522 
1 1 1   10  -26   23 o  155.858   9.6138  282.395   34.183   0.0000   0.0000  282.395   34.183  ?   ?   155.858   9.6138 0.000000 9.613832 
1 1 1   10  -26   24 o   14.086   7.0465 -26.3525   9.5262   0.0000   0.0000 -26.3525   9.5262  ?   ?    14.086   7.0465 0.000000 7.046491 
1 1 1   10  -26   25 o  134.508   6.4899  209.017   19.953  169.887   27.047  255.738   29.554  120.578   9.8711  148.373   8.7275 -27.79453 13.17601 
1 1 1   10  -26   26 f  131.627   6.4532  200.238   19.413  184.891   26.387  218.347   28.663  125.925   9.2042  136.902   9.1861 -10.97731 13.00392 
1 1 1   10  -26   27 o  168.439   6.8778  328.194   26.502  309.117   37.385  347.465   37.574  162.608   10.079  172.607   9.5328 -9.999619 13.87267 
1 1 1   10  -26   28 o  118.293   6.6217  162.158   17.885  173.684   24.789  149.643   25.830  121.908   8.9320  112.800   10.096 9.107796 13.47962 
1 1 1   10  -26   29 o  129.056   6.6042  193.116   19.474  204.779   26.986  180.444   28.130  132.286   8.9514  123.822   9.9949 8.463753 13.41742 
1 1 1   10  -26   30 o   67.743   11.799   55.769   17.658   55.769   17.658   0.0000   0.0000   67.743   11.799  ?   ?  0.000000 11.79896 
1 1 1   10  -26   31 o  154.676   9.7366  282.578   34.350  282.578   34.350   0.0000   0.0000  154.676   9.7366  ?   ?  0.000000 9.736588 
1 1 1   10  -26   32 o   47.013   13.321   27.610   15.009   27.610   15.009   0.0000   0.0000   47.013   13.321  ?   ?  0.000000 13.32085 
1 1 1   10  -26   33 o   34.656   10.777   14.407   9.4673   17.714   13.698   11.383   13.100   38.839   13.039   33.895   12.614 4.944153 18.14225 
1 1 1   10  -26   34 o   94.582   10.007  108.127   21.368   0.0000   0.0000  108.127   21.368  ?   ?    94.582   10.007 0.000000 10.00669 
1 1 1   10  -26   35 o   58.071   12.197   42.871   15.719   0.0000   0.0000   42.871   15.719  ?   ?    58.071   12.197 0.000000 12.19667 
1 1 1   10  -26   36 o   34.743   9.9818   15.033   8.3701   22.754   11.054   4.6563   12.815   42.259   11.222   28.909   11.931 13.34975 16.37929 
1 1 1   10  -26   37 o   67.406   7.4347   54.587   11.298   42.186   15.199   69.901   16.890   57.108   11.992   75.046   10.071 -17.93830 15.66013 
1 1 1   10  -26   38 o   30.291   10.005   11.084   8.0704   6.6058   10.521   17.485   12.579   27.965   11.068   37.215   12.495 -9.250589 16.69214 
1 1 1   10  -26   39 o   40.660   9.6118   21.212   8.8169   20.060   11.542   22.825   13.662   39.014   11.858   41.253   12.964 -2.238979 17.56879 
1 1 1   10  -26   40 o   86.434   9.5769   94.107   18.658   94.107   18.658   0.0000   0.0000   86.434   9.5769  ?   ?  0.000000 9.576917 
1 1 1   10  -26   41 o   49.180   11.427   32.521   12.636   32.521   12.636   0.0000   0.0000   49.180   11.427  ?   ?  0.000000 11.42670 
1 1 1   10  -25    0 o  373.978   10.033  1613.70   85.935  1609.41  119.149  1618.36  124.059  372.331   13.984  373.178   14.529 -0.8475952 20.16570 
1 1 1   10  -25    1 o  139.394   6.5493  223.752   20.870  243.626   28.334  200.182   30.856  145.240   8.5477  131.356   10.330 13.88333 13.40785 
1 1 1   10  -25    2 o  533.566   13.159  3294.81  160.957  3260.51  225.330  3330.56  229.997  527.926   18.648  533.464   18.837 -5.537903 26.50583 
1 1 1   10  -25    3 o  111.390   6.3102  142.986   16.048  143.913   21.685  141.863   23.860  111.503   8.5485  110.573   9.5052 0.9301300 12.78381 
1 1 1   10  -25    4 o   21.935   8.4694   3.5534   6.0374   9.0601   9.0250  -0.9070   8.1226   29.980   10.564   21.244   9.1632 8.736200 13.98423 
1 1 1   10  -25    5 o  174.972   9.3125  353.560   37.219  353.560   37.219   0.0000   0.0000  174.972   9.3125  ?   ?  0.000000 9.312465 
1 1 1   10  -25    6 o   35.319   11.410   13.970   10.524   13.970   10.524   0.0000   0.0000   35.319   11.410  ?   ?  0.000000 11.40991 
1 1 1   10  -25    7 o  141.102   6.4361  229.201   20.764  239.411   28.518  217.682   30.292  143.968   8.6812  137.119   9.6992 6.849380 13.01687 
1 1 1   10  -25    8 o  232.027   7.4645  619.623   39.653  590.507   55.054  651.011   57.161  226.021   10.655  237.364   10.531 -11.34343 14.98119 
1 1 1   10  -25    9 o  307.190   8.6926  1087.08   61.153  1114.05   85.700  1059.11   87.288  310.263   12.072  302.369   12.620 7.893738 17.46455 
1 1 1   10  -25   10 o  132.771   6.2638  202.959   19.011  208.727   26.723  197.049   27.052  134.373   8.7223  130.494   9.1000 3.878983 12.60510 
1 1 1   10  -25   11 o  120.279   8.8063  167.459   24.114   0.0000   0.0000  167.459   24.114  ?   ?   120.279   8.8063 0.000000 8.806262 
1 1 1   10  -25   12 o  211.340   10.195  516.346   49.246   0.0000   0.0000  516.346   49.246  ?   ?   211.340   10.195 0.000000 10.19471 
1 1 1   10  -25   13 o  197.631   6.8986  449.563   31.207  474.603   43.623  423.316   44.661  202.709   9.4131  191.285   10.222 11.42456 13.89577 
1 1 1   10  -25   14 o  147.718   6.2846  251.203   21.233  265.844   29.629  235.745   30.444  151.696   8.5548  142.707   9.3575 8.988937 12.67857 
1 1 1   10  -25   15 o  298.858   8.4883  1029.59   58.096  1000.07   81.684  1059.81   82.644  293.664   12.160  302.383   11.946 -8.719269 17.04589 
1 1 1   10  -25   16 o  196.326   9.6339  445.772   43.227  445.772   43.227   0.0000   0.0000  196.326   9.6339  ?   ?  0.000000 9.633923 
1 1 1   10  -25   17 o  202.145   6.9377  470.606   32.102  456.175   45.038  485.510   45.770  198.524   9.9276  204.853   9.7744 -6.328720 13.93186 
1 1 1   10  -25   18 o   52.024   9.6834   32.238   11.124   0.0000   0.0000   32.238   11.124  ?   ?    52.024   9.6834 0.000000 9.683353 
1 1 1   10  -25   19 o   73.156   8.6002   62.551   14.148   62.551   14.148   0.0000   0.0000   73.156   8.6002  ?   ?  0.000000 8.600177 
1 1 1   10  -25   20 o   92.020   8.4914   98.479   17.711   98.479   17.711   0.0000   0.0000   92.020   8.4914  ?   ?  0.000000 8.491436 
1 1 1   10  -25   21 o  235.722   7.4427  640.745   40.168  619.304   56.374  662.856   57.250  231.007   10.674  239.062   10.472 -8.055435 14.95299 
1 1 1   10  -25   22 o  227.969   7.3208  599.353   38.209  527.346   53.556  674.001   54.529  212.987   11.006  241.169   9.8840 -28.18181 14.79280 
1 1 1   10  -25   23 o  166.106   6.5661  318.132   24.954  256.120   34.490  386.255   36.149  148.360   10.203  182.676   8.6567 -34.31621 13.38052 
1 1 1   10  -25   24 o  197.581   10.155  453.642   45.840   0.0000   0.0000  453.642   45.840  ?   ?   197.581   10.155 0.000000 10.15450 
1 1 1   10  -25   25 o  216.098   10.501  543.458   51.866   0.0000   0.0000  543.458   51.866  ?   ?   216.098   10.501 0.000000 10.50116 
1 1 1   10  -25   26 o  162.562   6.5843  305.093   24.487  264.337   34.001  349.006   35.294  150.596   9.9036  173.386   8.9093 -22.78963 13.32126 
1 1 1   10  -25   27 o  221.998   7.3261  569.706   37.233  544.866   52.111  595.609   53.216  216.119   10.550  226.073   10.295 -9.953888 14.74091 
1 1 1   10  -25   28 o   48.473   9.1456   28.142   9.7902  -7.8079   15.142   53.964   12.833   26.155   11.824   67.740   8.4472 -41.58558 14.53123 
1 1 1   10  -25   29 o   25.047   10.240   2.7523   9.3280   31.016   13.259 -24.9414   13.125   50.442   11.695   18.710   9.1551 31.73107 14.85206 
1 1 1   10  -25   30 o  179.768   6.9908  374.599   28.755  370.113   40.453  379.181   40.882  177.667   9.9721  179.844   9.9548 -2.176636 14.09045 
1 1 1   10  -25   31 o   42.240   13.411   21.128   14.587   21.128   14.587   0.0000   0.0000   42.240   13.411  ?   ?  0.000000 13.41113 
1 1 1   10  -25   32 o  198.200   10.284  464.616   46.568  464.616   46.568   0.0000   0.0000  198.200   10.284  ?   ?  0.000000 10.28432 
1 1 1   10  -25   33 o   75.531   7.6406   67.290   13.048   51.399   18.431   83.257   18.475   64.194   12.971   83.375   9.8563 -19.18150 16.29098 
1 1 1   10  -25   34 o   81.120   7.0280   77.395   12.941   70.649   18.984   83.251   17.687   75.996   11.235   83.342   9.4224 -7.345848 14.66306 
1 1 1   10  -25   35 o   73.737   10.153   66.222   16.707   0.0000   0.0000   66.222   16.707  ?   ?    73.737   10.153 0.000000 10.15254 
1 1 1   10  -25   36 o   68.333   10.451   57.584   15.852   0.0000   0.0000   57.584   15.852  ?   ?    68.333   10.451 0.000000 10.45083 
1 1 1   10  -25   37 o   61.056   7.8383   44.915   10.718   48.835   15.773   41.553   14.609   62.099   11.504   57.152   11.548 4.946213 16.30012 
1 1 1   10  -25   38 o   44.802   9.8309   25.351   9.8190   30.382   13.700   20.037   14.080   48.144   12.353   39.748   13.218 8.396481 18.09166 
1 1 1   10  -25   39 o   35.896   12.523   15.824   12.662   15.824   12.662   0.0000   0.0000   35.896   12.523  ?   ?  0.000000 12.52255 
1 1 1   10  -25   40 o   28.523   9.8241   9.6066   7.7815   9.7902   11.919   9.4702   10.273   30.879   11.906   29.709   11.147 1.169827 16.31007 
1 1 1   10  -25   42 o   51.301   12.262   36.156   14.224   36.156   14.224   0.0000   0.0000   51.301   12.262  ?   ?  0.000000 12.26204 
1 1 1   10  -24    0 o  266.352   8.0816  816.626   49.289  774.555   67.544  864.549   72.089  258.845   11.411  273.473   11.525 -14.62836 16.21802 
1 1 1   10  -24    1 o  213.500   7.3116  524.468   35.733  527.656   48.820  520.791   52.441  213.797   9.9885  212.270   10.812 1.527222 14.71996 
1 1 1   10  -24    2 o  142.147   6.4430  232.542   20.941  213.749   28.137  255.876   31.353  135.988   9.0777  148.821   9.2355 -12.83258 12.94985 
1 1 1   10  -24    3 o  100.121   6.2418  115.556   14.255  129.620   19.290   98.632   21.159  105.881   8.0063   91.981   10.206 13.90041 12.97198 
1 1 1   10  -24    4 o  361.276   9.7485  1503.76   80.664  1531.72  112.357  1474.02  115.877  363.771   13.497  356.658   14.201 7.113220 19.59146 
1 1 1   10  -24    5 o  204.595   7.0933  481.489   33.219  474.743   45.812  488.969   48.240  202.819   9.8827  205.789   10.258 -2.969589 14.24397 
1 1 1   10  -24    6 o   81.272   8.7926   76.857   16.121   76.857   16.121   0.0000   0.0000   81.272   8.7926  ?   ?  0.000000 8.792599 
1 1 1   10  -24    7 o  215.645   10.053  536.668   49.560  536.668   49.560   0.0000   0.0000  215.645   10.053  ?   ?  0.000000 10.05295 
1 1 1   10  -24    8 o  122.712   6.1988  173.350   17.381  180.889   24.285  165.432   24.888  125.124   8.5171  119.557   9.1501 5.567551 12.50063 
1 1 1   10  -24    9 o  345.819   9.3921  1377.53   74.389  1443.10  104.345  1309.76  106.081  353.197   12.909  336.242   13.791 16.95483 18.89022 
1 1 1   10  -24   10 f  139.873   6.3232  225.144   20.223  258.520   28.387  190.749   28.817  149.702   8.3042  128.325   9.8716 21.37674 12.89989 
1 1 1   10  -24   11 o  144.195   6.2302  239.229   20.546  221.117   28.486  258.868   29.662  138.319   9.0330  149.751   8.6776 -11.43216 12.52582 
1 1 1   10  -24   12 o  176.799   9.5245  360.997   38.460   0.0000   0.0000  360.997   38.460  ?   ?   176.799   9.5245 0.000000 9.524471 
1 1 1   10  -24   13 o  368.739   13.985  1577.11  118.002   0.0000   0.0000  1577.11  118.002  ?   ?   368.739   13.985 0.000000 13.98489 
1 1 1   10  -24   14 o  223.212   10.367  575.765   52.902   0.0000   0.0000  575.765   52.902  ?   ?   223.212   10.367 0.000000 10.36673 
1 1 1   10  -24   15 o  281.109   11.535  914.423   74.179  914.423   74.179   0.0000   0.0000  281.109   11.535  ?   ?  0.000000 11.53541 
1 1 1   10  -24   16 f  231.186   7.3576  615.310   38.944  630.749   54.663  599.397   55.498  233.599   10.232  227.626   10.665 5.973587 14.77996 
1 1 1   10  -24   17 o  140.131   8.8938  227.145   28.423   0.0000   0.0000  227.145   28.423  ?   ?   140.131   8.8938 0.000000 8.893803 
1 1 1   10  -24   18 o  225.414   7.2791  585.168   37.565  612.235   52.789  557.399   53.469  230.092   10.032  219.399   10.663 10.69371 14.64021 
1 1 1   10  -24   19 o  321.590   8.9153  1193.31   65.662  1328.29   92.596  1056.78   93.127  338.425   11.954  301.314   13.517 37.11090 18.04430 
1 1 1   10  -24   20 o  135.827   8.6867  213.571   26.906  213.571   26.906   0.0000   0.0000  135.827   8.6867  ?   ?  0.000000 8.686655 
1 1 1   10  -24   21 o  128.319   8.6122  190.735   25.187  190.735   25.187   0.0000   0.0000  128.319   8.6122  ?   ?  0.000000 8.612187 
1 1 1   10  -24   22 o  126.150   6.1267  183.440   17.665  193.435   24.735  173.036   25.236  129.239   8.3943  122.093   9.0814 7.145554 12.36671 
1 1 1   10  -24   23 o  131.015   6.1248  197.863   18.345  201.157   25.854  194.524   26.033  131.746   8.6076  129.510   8.8211 2.235519 12.32486 
1 1 1   10  -24   24 o  258.638   7.8669  772.119   46.590  677.876   65.075  871.222   66.732  241.264   11.802  273.973   10.645 -32.70970 15.89341 
1 1 1   10  -24   25 o   89.497   9.4929   93.693   19.180   0.0000   0.0000   93.693   19.180  ?   ?    89.497   9.4929 0.000000 9.492884 
1 1 1   10  -24   26 o  234.133   10.744  637.917   57.512   0.0000   0.0000  637.917   57.512  ?   ?   234.133   10.744 0.000000 10.74381 
1 1 1   10  -24   27 o  351.940   9.5186  1436.87   76.726  1303.37  107.969  1573.05  109.051  332.758   14.186  366.375   13.005 -33.61774 19.24504 
1 1 1   10  -24   28 o  118.104   6.2710  161.183   16.918  146.908   23.218  177.338   24.701  112.223   9.1032  123.434   8.7866 -11.21138 12.65200 
1 1 1   10  -24   29 o  132.874   6.4981  204.125   19.734  200.262   27.816  208.040   28.000  131.014   9.3223  133.576   9.2002 -2.562241 13.09768 
1 1 1   10  -24   30 o   88.911   6.9050   91.892   13.964  103.988   19.062   77.882   20.514   94.197   8.9340   80.792   11.392 13.40504 14.47732 
1 1 1   10  -24   31 o  115.927   9.2450  157.583   24.366  157.583   24.366   0.0000   0.0000  115.927   9.2450  ?   ?  0.000000 9.244982 
1 1 1   10  -24   33 o   31.067   12.417   6.3597   13.372   6.3597   13.372   0.0000   0.0000   31.067   12.417  ?   ?  0.000000 12.41745 
1 1 1   10  -24   34 o  226.181   7.5891  598.246   39.295  626.482   55.473  569.810   55.669  229.339   10.580  218.233   11.165 11.10617 15.38115 
1 1 1   10  -24   35 f  111.823   6.6564  146.270   16.986  155.723   24.420  137.410   23.643  114.273   9.4052  107.154   9.7310 7.119171 13.53330 
1 1 1   10  -24   36 o   44.590   9.4071   24.515   9.3131   32.436   14.105   18.392   12.401   50.549   12.292   38.808   12.370 11.74109 17.43908 
1 1 1   10  -24   37 o   82.304   9.8126   82.525   18.150   0.0000   0.0000   82.525   18.150  ?   ?    82.304   9.8126 0.000000 9.812628 
1 1 1   10  -24   38 o  105.944   9.6732  136.836   23.234  136.836   23.234   0.0000   0.0000  105.944   9.6732  ?   ?  0.000000 9.673163 
1 1 1   10  -24   39 o  111.164   6.7776  146.705   17.190  149.489   23.965  143.754   24.670  110.369   9.5661  107.818   10.099 2.551491 13.91027 
1 1 1   10  -24   40 o   70.061   10.515   62.235   16.368   0.0000   0.0000   62.235   16.368  ?   ?    70.061   10.515 0.000000 10.51549 
1 1 1   10  -24   41 o   29.385   9.8639   10.467   7.8385   16.492   10.256   2.0051   12.155   35.698   11.234   26.265   11.268 9.432796 15.91111 
1 1 1   10  -24   42 o   28.997   9.4621   10.390   7.2277   13.997   10.142   6.6669   10.303   33.246   11.220   27.469   10.926 5.776857 15.66126 
1 1 1   10  -24   43 o   33.613   12.141   14.183   11.993   14.183   11.993   0.0000   0.0000   33.613   12.141  ?   ?  0.000000 12.14053 
1 1 1   10  -23    0 o   99.058   6.2924  113.119   14.215   96.373   18.900  134.929   21.570   91.072   9.1779  107.962   8.7913 -16.89003 12.70911 
1 1 1   10  -23    1 o  245.402   7.7500  692.727   43.544  674.823   59.742  713.018   63.602  241.802   10.805  248.502   11.193 -6.700287 15.55741 
1 1 1   10  -23    2 o  165.193   6.6813  313.881   25.249  317.908   34.367  309.158   37.220  166.010   9.0648  163.592   9.9719 2.417618 13.47627 
1 1 1   10  -23    3 o  232.641   7.5605  622.467   40.268  637.913   55.397  605.162   58.636  235.175   10.300  228.914   11.208 6.261047 15.22190 
1 1 1   10  -23    4 o  402.100   10.412  1862.67   95.897  1738.31  133.698  1994.43  137.625  387.356   15.085  415.120   14.484 -27.76395 20.91281 
1 1 1   10  -23    5 o  417.631   10.829  2010.01  103.585  2107.07  144.852  1908.42  148.188  426.605   14.834  405.649   15.967 20.95618 21.79413 
1 1 1   10  -23    6 o   56.817   6.8227   37.602   8.7090   35.941   12.039   39.426   12.614   55.058   9.9026   57.733   9.8858 -2.674942 13.99254 
1 1 1   10  -23    7 o  240.830   10.607  669.115   58.415  669.115   58.415   0.0000   0.0000  240.830   10.607  ?   ?  0.000000 10.60672 
1 1 1   10  -23    8 o  465.271   16.518  2512.17  175.901  2512.17  175.901   0.0000   0.0000  465.271   16.518  ?   ?  0.000000 16.51786 
1 1 1   10  -23    9 o  347.341   13.213  1394.90  105.017  1394.90  105.017   0.0000   0.0000  347.341   13.213  ?   ?  0.000000 13.21291 
1 1 1   10  -23   10 o  172.571   6.5630  342.473   25.917  359.303   35.998  324.361   37.343  176.528   8.9242  167.601   9.7615 8.926941 13.22605 
1 1 1   10  -23   11 o  389.053   10.172  1743.96   90.648  1801.34  127.378  1685.07  129.028  394.471   14.108  381.326   14.788 13.14560 20.43862 
1 1 1   10  -23   12 o  427.761   10.897  2109.91  106.775  2064.45  150.216  2156.33  151.801  421.822   15.561  431.178   15.382 -9.355621 21.88033 
1 1 1   10  -23   13 o  192.283   6.7810  425.223   29.844  400.700   41.652  451.095   42.782  186.302   9.7870  197.744   9.4649 -11.44226 13.61507 
1 1 1   10  -23   15 o  283.718   11.729  930.641   76.122   0.0000   0.0000  930.641   76.122  ?   ?   283.718   11.729 0.000000 11.72897 
1 1 1   10  -23   16 o  241.307   10.733  672.870   59.227   0.0000   0.0000  672.870   59.227  ?   ?   241.307   10.733 0.000000 10.73348 
1 1 1   10  -23   17 o  313.509   8.7363  1132.40   62.727  1166.70   88.273  1097.41   89.152  317.472   12.151  307.756   12.664 9.716553 17.55049 
1 1 1   10  -23   18 o  303.441   8.5713  1060.99   59.564  1143.73   83.883  976.853   84.595  314.363   11.660  290.216   12.746 24.14749 17.27492 
1 1 1   10  -23   19 o  218.419   7.1572  549.242   35.789  550.083   50.285  548.379   50.948  218.116   10.084  217.749   10.235 0.3672333 14.36802 
1 1 1   10  -23   20 o  211.720   7.0609  516.156   34.223  558.257   48.177  473.274   48.622  219.780   9.5852  202.149   10.528 17.63060 14.23803 
1 1 1   10  -23   21 o  206.894   6.9841  492.993   33.077  486.193   46.400  500.020   47.166  204.966   9.9044  207.862   9.9268 -2.896271 14.02283 
1 1 1   10  -23   22 o  233.471   10.431  631.463   55.689  631.463   55.689   0.0000   0.0000  233.471   10.431  ?   ?  0.000000 10.43123 
1 1 1   10  -23   23 o  164.053   9.1019  311.602   34.097  311.602   34.097   0.0000   0.0000  164.053   9.1019  ?   ?  0.000000 9.101950 
1 1 1   10  -23   24 o  163.268   6.4614  307.181   24.136  311.686   33.822  302.505   34.454  164.050   9.0282  161.549   9.3433 2.501007 12.99251 
1 1 1   10  -23   25 o  246.862   7.6534  703.127   43.259  683.341   60.621  723.657   61.751  242.533   10.931  249.633   10.816 -7.099930 15.37796 
1 1 1   10  -23   26 o   82.818   6.3950   79.413   12.047   69.560   16.170   91.705   18.061   77.006   9.3513   88.630   9.0146 -11.62437 12.98880 
1 1 1   10  -23   27 o   89.638   10.089   94.279   20.372   0.0000   0.0000   94.279   20.372  ?   ?    89.638   10.089 0.000000 10.08887 
1 1 1   10  -23   28 o  183.571   6.7961  388.974   28.550  393.947   39.796  383.699   40.983  184.145   9.4589  181.616   9.8806 2.528198 13.67837 
1 1 1   10  -23   29 f   31.758   9.0309   11.981   6.8857   11.227   8.6694   13.269   11.333   31.668   10.365   34.939   11.860 -3.271299 15.75108 
1 1 1   10  -23   30 o   55.834   9.2183   37.099   11.388   49.795   16.224   24.772   15.987   64.390   11.409   45.699   13.968 18.69081 18.03564 
1 1 1   10  -23   31 o   65.912   7.7517   50.979   11.489   51.458   17.198   50.593   15.440   65.258   11.936   64.991   10.738 0.2673492 16.05510 
1 1 1   10  -23   32 o  103.051   6.7101  123.311   15.766  115.484   21.725  132.017   22.914   99.013   9.6955  105.968   9.5344 -6.954330 13.59809 
1 1 1   10  -23   33 o  142.249   6.6731  234.855   21.700  231.966   30.086  237.988   31.329  140.518   9.3936  142.237   9.6655 -1.719330 13.47819 
1 1 1   10  -23   34 o  175.828   9.9321  365.232   39.871  365.232   39.871   0.0000   0.0000  175.828   9.9321  ?   ?  0.000000 9.932140 
1 1 1   10  -23   35 o  137.279   6.6833  219.770   20.969  238.883   29.859  201.169   29.456  142.062   9.2182  129.971   9.9621 12.09071 13.57272 
1 1 1   10  -23   36 o   30.783   10.064   10.983   8.1751   1.2271   12.851   17.614   10.595   27.428   11.671   37.924   11.324 -10.49529 16.26211 
1 1 1   10  -23   37 o   18.409   8.7569 -12.0397   10.106 -12.0397   10.106   0.0000   0.0000   18.409   8.7569  ?   ?  0.000000 8.756923 
1 1 1   10  -23   38 o  116.224   9.8540  163.920   26.007   0.0000   0.0000  163.920   26.007  ?   ?   116.224   9.8540 0.000000 9.853955 
1 1 1   10  -23   39 o   84.931   7.1341   85.830   13.762   95.647   19.155   75.356   19.785   88.423   9.6036   77.333   11.511 11.08990 14.99082 
1 1 1   10  -23   40 o   59.750   7.8138   43.350   10.447   33.752   15.155   52.040   14.420   50.320   13.034   64.438   10.093 -14.11791 16.48514 
1 1 1   10  -23   41 o   21.029   8.9997   0.6332   7.7200  -3.9450   10.796   5.4236   11.044   22.103   9.9888   27.467   11.175 -5.364422 14.98877 
1 1 1   10  -23   42 o   34.856   9.7643   15.658   8.1118   5.7899   12.097   23.720   10.934   28.312   11.628   42.314   11.126 -14.00198 16.09392 
1 1 1   10  -23   43 o   66.238   7.7163   53.912   11.498   52.362   14.746   56.316   18.364   63.555   10.486   64.110   12.941 -0.5551491 16.65662 
1 1 1   10  -23   44 o   72.510   10.709   69.103   17.266   69.103   17.266   0.0000   0.0000   72.510   10.709  ?   ?  0.000000 10.70869 
1 1 1   10  -22    0 o  168.425   10.017  327.538   38.500   0.0000   0.0000  327.538   38.500  ?   ?   168.425   10.017 0.000000 10.01656 
1 1 1   10  -22    1 o  228.752   7.4984  601.693   39.268  592.810   53.758  611.855   57.498  226.727   10.370  230.272   10.923 -3.544952 15.06196 
1 1 1   10  -22    2 o  151.084   6.5096  262.533   22.493  234.509   30.293  296.971   33.581  142.507   9.3239  160.455   9.1675 -17.94807 13.07588 
1 1 1   10  -22    3 o  361.166   9.7099  1501.30   80.321  1478.47  111.697  1525.74  115.585  357.693   13.647  363.318   13.903 -5.625275 19.48161 
1 1 1   10  -22    4 o  111.733   6.1921  143.732   15.799  144.210   21.451  143.165   23.355  111.709   8.4390  111.211   9.2443 0.4986801 12.51699 
1 1 1   10  -22    5 o  415.898   10.716  1991.96  102.085  1957.00  142.619  2028.69  146.188  411.268   15.153  418.717   15.255 -7.448975 21.50195 
1 1 1   10  -22    6 o  438.037   11.213  2210.48  112.503  2326.98  157.649  2089.58  160.598  448.458   15.357  424.621   16.530 23.83655 22.56279 
1 1 1   10  -22    7 o  522.848   12.914  3151.87  154.787  3333.18  217.506  2965.83  220.326  536.008   17.725  505.098   19.062 30.91019 26.02992 
1 1 1   10  -22    8 o   74.413   6.2315   64.001   10.533   61.837   14.911   66.156   14.880   72.776   9.1384   75.363   8.7769 -2.587051 12.67062 
1 1 1   10  -22    9 o  500.905   17.528  2911.40  200.963  2911.40  200.963   0.0000   0.0000  500.905   17.528  ?   ?  0.000000 17.52793 
1 1 1   10  -22   10 o  394.485   14.460  1799.92  130.549  1799.92  130.549   0.0000   0.0000  394.485   14.460  ?   ?  0.000000 14.46035 
1 1 1   10  -22   11 o  271.237   8.0224  846.080   49.828  904.589   69.724  785.006   71.236  280.085   10.880  260.720   11.950 19.36493 16.16109 
1 1 1   10  -22   12 o  240.993   7.4762  667.808   41.253  606.499   57.635  732.215   59.074  229.221   11.000  252.018   10.246 -22.79788 15.03308 
1 1 1   10  -22   13 o  412.743   14.994  1973.22  141.635  1973.22  141.635   0.0000   0.0000  412.743   14.994  ?   ?  0.000000 14.99382 
1 1 1   10  -22   14 o  282.875   8.1636  920.561   52.884  877.286   74.172  965.305   75.421  275.591   11.767  289.177   11.399 -13.58499 16.38343 
1 1 1   10  -22   15 o  208.656   10.032  502.422   47.845   0.0000   0.0000  502.422   47.845  ?   ?   208.656   10.032 0.000000 10.03180 
1 1 1   10  -22   16 o  119.023   8.5440  163.766   23.157   0.0000   0.0000  163.766   23.157  ?   ?   119.023   8.5440 0.000000 8.544000 
1 1 1   10  -22   17 o  258.775   7.7612  770.545   45.990  772.069   64.624  768.982   65.462  258.541   10.928  257.992   11.094 0.5484619 15.57267 
1 1 1   10  -22   18 o  246.986   7.5963  702.004   42.959  782.918   60.472  619.563   61.039  260.450   10.148  231.398   11.543 29.05121 15.36933 
1 1 1   10  -22   19 o  165.158   6.4322  313.868   24.307  299.053   34.078  329.211   34.680  160.867   9.2803  168.849   8.9918 -7.982391 12.92189 
1 1 1   10  -22   20 o   65.706   5.8972   49.988   8.7884   53.126   12.264   46.675   12.600   67.467   8.0907   63.035   8.9726 4.432087 12.08170 
1 1 1   10  -22   21 o  157.303   6.3400  284.842   22.816  296.598   32.125  272.877   32.410  160.213   8.7804  153.584   9.2480 6.629364 12.75230 
1 1 1   10  -22   22 o  211.897   7.0581  517.072   34.238  531.997   48.205  501.879   48.637  214.470   9.8307  208.222   10.221 6.248505 14.18101 
1 1 1   10  -22   23 o   31.944   9.3573   11.979   7.2910   11.979   7.2910   0.0000   0.0000   31.944   9.3573  ?   ?  0.000000 9.357310 
1 1 1   10  -22   24 o  122.675   8.5512  174.374   23.898  174.374   23.898   0.0000   0.0000  122.675   8.5512  ?   ?  0.000000 8.551247 
1 1 1   10  -22   25 o  188.794   6.7717  410.748   29.261  423.684   41.073  397.416   41.696  191.280   9.3954  185.145   9.8595 6.135147 13.61918 
1 1 1   10  -22   26 o  152.636   6.3959  268.548   22.330  220.660   30.816  321.498   32.404  137.777   9.8209  166.691   8.5079 -28.91373 12.99366 
1 1 1   10  -22   27 o  182.216   6.7555  382.855   28.170  319.184   39.192  450.910   40.519  165.658   10.372  197.335   8.9804 -31.67743 13.71968 
1 1 1   10  -22   28 o   56.324   11.309   38.149   14.094   0.0000   0.0000   38.149   14.094  ?   ?    56.324   11.309 0.000000 11.30856 
1 1 1   10  -22   29 o  142.605   9.5564  236.710   31.061   0.0000   0.0000  236.710   31.061  ?   ?   142.605   9.5564 0.000000 9.556355 
1 1 1   10  -22   30 f   36.060   8.5510   15.650   6.9608   16.606   8.0755   12.885   13.730   37.134   9.4610   36.035   12.993 1.098564 16.07294 
1 1 1   10  -22   31 f  107.881   6.6438  134.768   16.351  113.665   23.650  154.094   22.632   98.210   10.676  114.999   8.6481 -16.78922 13.73936 
1 1 1   10  -22   32 o   36.852   10.925   16.130   9.8892   7.4949   14.258   24.134   13.728   32.740   12.907   44.691   12.766 -11.95038 18.15335 
1 1 1   10  -22   33 o  159.057   9.4789  296.179   34.406  296.179   34.406   0.0000   0.0000  159.057   9.4789  ?   ?  0.000000 9.478903 
1 1 1   10  -22   34 o  142.072   6.6702  234.319   21.664  218.008   30.887  250.112   30.393  135.962   9.9791  146.002   9.1264 -10.03993 13.52305 
1 1 1   10  -22   35 o   82.640   10.526   81.945   19.490   81.945   19.490   0.0000   0.0000   82.640   10.526  ?   ?  0.000000 10.52621 
1 1 1   10  -22   36 o   32.132   9.8149   12.317   7.8949   2.4134   11.093   22.480   11.238   26.448   11.024   42.588   11.318 -16.14035 15.79958 
1 1 1   10  -22   37 o   28.392   11.586   4.4936   11.912   4.4936   11.912   0.0000   0.0000   28.392   11.586  ?   ?  0.000000 11.58568 
1 1 1   10  -22   38 o  105.926   6.7322  131.905   16.263  109.051   22.681  156.088   23.332   94.495   10.656  114.186   8.9855 -19.69068 13.93872 
1 1 1   10  -22   39 o   87.885   10.389   94.909   20.526   0.0000   0.0000   94.909   20.526  ?   ?    87.885   10.389 0.000000 10.38884 
1 1 1   10  -22   40 o  128.758   6.5552  195.781   19.285  192.355   26.741  199.494   27.839  125.745   9.3433  127.892   9.5647 -2.147346 13.37092 
1 1 1   10  -22   41 o   43.197   9.8449   23.743   9.5313   11.238   13.203   37.353   13.774   32.897   12.570   53.618   11.548 -20.72155 17.06882 
1 1 1   10  -22   42 o   42.302   10.374   23.218   9.9816   28.112   13.079   16.392   15.447   45.797   12.228   36.902   13.704 8.894463 18.36669 
1 1 1   10  -22   43 o   50.562   9.5323   32.648   10.644   20.928   13.885   49.346   16.574   39.501   13.126   60.560   12.357 -21.05910 18.02728 
1 1 1   10  -22   44 o   62.464   8.4226   48.729   11.754   39.733   15.480   60.973   18.061   53.545   12.788   67.240   12.164 -13.69580 17.64952 
1 1 1   10  -22   45 o   46.548   16.393   34.351   21.731   34.351   21.731   0.0000   0.0000   46.548   16.393  ?   ?  0.000000 16.39307 
1 1 1   10  -22   46 o   59.453   12.110   49.716   15.944   49.716   15.944   0.0000   0.0000   59.453   12.110  ?   ?  0.000000 12.11037 
1 1 1   10  -21    0 o  347.411   13.816  1394.44  109.818   0.0000   0.0000  1394.44  109.818  ?   ?   347.411   13.816 0.000000 13.81647 
1 1 1   10  -21    1 o  171.276   10.013  338.482   39.142   0.0000   0.0000  338.482   39.142  ?   ?   171.276   10.013 0.000000 10.01256 
1 1 1   10  -21    2 o  285.112   12.233  937.832   79.771   0.0000   0.0000  937.832   79.771  ?   ?   285.112   12.233 0.000000 12.23325 
1 1 1   10  -21    3 o  586.024   14.141  3960.63  189.973  3849.13  266.546  4075.74  270.831  575.535   20.234  592.357   19.973 -16.82184 28.43086 
1 1 1   10  -21    4 o  345.616   9.4579  1373.89   74.865  1432.73  104.154  1310.99  107.685  352.427   12.913  336.917   13.973 15.51031 19.02598 
1 1 1   10  -21    5 f  158.629   6.5078  289.274   23.615  292.874   32.443  285.216   34.441  159.411   8.9133  157.237   9.6005 2.174072 13.10021 
1 1 1   10  -21    6 o  273.705   8.1524  861.148   51.096  924.593   71.023  793.081   73.564  283.299   10.957  262.170   12.274 21.12866 16.45303 
1 1 1   10  -21    7 f  211.453   7.1323  513.864   34.524  529.349   47.862  497.069   49.847  214.374   9.7648  207.639   10.506 6.735031 14.34329 
1 1 1   10  -21    8 o  523.900   12.766  3161.56  153.316  2963.14  215.457  3365.09  218.212  505.465   18.626  539.006   17.684 -33.54181 25.68332 
1 1 1   10  -21    9 o  158.256   6.4004  287.903   23.173  306.295   32.028  267.700   33.567  163.059   8.5987  152.301   9.6641 10.75760 12.93568 
1 1 1   10  -21   10 o  122.395   8.3636  172.887   23.326  172.887   23.326   0.0000   0.0000  122.395   8.3636  ?   ?  0.000000 8.363581 
1 1 1   10  -21   11 o  304.891   12.043  1072.19   84.009  1072.19   84.009   0.0000   0.0000  304.891   12.043  ?   ?  0.000000 12.04299 
1 1 1   10  -21   12 o   37.256   9.6635   16.555   8.3224   16.555   8.3224   0.0000   0.0000   37.256   9.6635  ?   ?  0.000000 9.663458 
1 1 1   10  -21   13 o  397.126   10.299  1815.68   93.679  1883.30  131.767  1746.57  133.209  403.651   14.262  388.533   14.984 15.11749 20.68627 
1 1 1   10  -21   14 o  314.648   12.493  1143.15   89.934   0.0000   0.0000  1143.15   89.934  ?   ?   314.648   12.493 0.000000 12.49290 
1 1 1   10  -21   15 o  237.238   7.4252  647.143   40.333  693.596   56.650  599.391   57.437  245.295   10.096  227.870   11.028 17.42542 14.95131 
1 1 1   10  -21   16 o   91.952   8.5533   98.043   17.823   0.0000   0.0000   98.043   17.823  ?   ?    91.952   8.5533 0.000000 8.553337 
1 1 1   10  -21   17 o  263.415   11.206  801.158   67.516   0.0000   0.0000  801.158   67.516  ?   ?   263.415   11.206 0.000000 11.20616 
1 1 1   10  -21   18 o   92.870   5.8317   99.406   12.353  105.043   17.109   93.267   17.854   95.267   7.9054   89.616   8.8041 5.650894 11.83247 
1 1 1   10  -21   19 o  298.011   8.4523  1022.41   57.686  1116.04   81.253  927.265   81.910  310.819   11.423  283.019   12.657 27.80072 17.04921 
1 1 1   10  -21   20 o  113.753   5.9356  149.001   15.425  152.470   21.440  145.278   22.209  114.839   8.1977  112.019   8.7171 2.819893 11.96624 
1 1 1   10  -21   21 o   48.992   6.6829   28.090   7.3102   20.136   10.148   36.669   10.539   41.023   10.686   55.814   8.5051 -14.79136 13.65771 
1 1 1   10  -21   22 o   83.516   5.8759   80.518   11.178   71.796   15.400   90.231   16.251   78.479   8.7060   88.168   8.1317 -9.689491 11.91298 
1 1 1   10  -21   23 o  241.557   10.612  675.318   58.620  675.318   58.620   0.0000   0.0000  241.557   10.612  ?   ?  0.000000 10.61184 
1 1 1   10  -21   24 o  211.594   9.9357  518.147   48.060  518.147   48.060   0.0000   0.0000  211.594   9.9357  ?   ?  0.000000 9.935701 
1 1 1   10  -21   25 o  158.443   9.0031  290.577   32.567  290.577   32.567   0.0000   0.0000  158.443   9.0031  ?   ?  0.000000 9.003109 
1 1 1   10  -21   26 o  128.563   6.0825  190.490   17.876  195.301   24.889  185.365   25.690  129.862   8.4055  126.418   8.9220 3.444229 12.25786 
1 1 1   10  -21   27 o  127.485   6.0937  187.366   17.758  203.396   25.056  171.189   25.170  132.527   8.2888  121.400   9.1107 11.12605 12.31697 
1 1 1   10  -21   28 o   39.246   7.6824   18.366   6.6642   25.135   7.7030  -1.7768   13.288   46.107   7.5487   26.900   11.662 19.20701 13.89157 
1 1 1   10  -21   29 o  201.215   10.209  470.569   46.939   0.0000   0.0000  470.569   46.939  ?   ?   201.215   10.209 0.000000 10.20923 
1 1 1   10  -21   30 o  215.115   10.499  538.760   51.619   0.0000   0.0000  538.760   51.619  ?   ?   215.115   10.499 0.000000 10.49921 
1 1 1   10  -21   31 o  258.900   7.9073  775.491   46.876  672.378   65.344  884.815   67.283  239.626   11.933  275.530   10.672 -35.90381 16.00907 
1 1 1   10  -21   32 o   55.669   9.2081   36.886   11.341   29.738   16.165   43.815   15.914   49.491   13.754   60.184   11.956 -10.69291 18.22449 
1 1 1   10  -21   33 o   74.602   7.2615   64.973   12.262   77.828   16.606   49.561   18.183   81.337   9.0592   63.766   12.883 17.57090 15.74902 
1 1 1   10  -21   34 o   88.064   7.1139   90.381   14.239   90.731   20.043   90.025   20.234   87.492   10.183   87.105   10.334 0.3873367 14.50816 
1 1 1   10  -21   35 o   35.160   10.845   14.614   9.6098   9.7222   13.596   19.497   13.584   33.453   12.762   40.634   12.947 -7.181561 18.17946 
1 1 1   10  -21   36 o   69.552   11.374   58.911   17.508   58.911   17.508   0.0000   0.0000   69.552   11.374  ?   ?  0.000000 11.37351 
1 1 1   10  -21   37 f  136.446   9.5487  221.389   29.679  221.389   29.679   0.0000   0.0000  136.446   9.5487  ?   ?  0.000000 9.548691 
1 1 1   10  -21   39 o   76.707   7.0375   69.646   12.237   66.695   17.664   72.369   16.970   73.525   10.802   77.091   9.8251 -3.566498 14.60159 
1 1 1   10  -21   40 o   91.163   10.229  102.066   21.010   0.0000   0.0000  102.066   21.010  ?   ?    91.163   10.229 0.000000 10.22948 
1 1 1   10  -21   41 f   80.183   6.9543   76.639   12.657   86.501   17.020   64.438   18.931   84.198   8.9549   70.810   12.096 13.38876 15.05041 
1 1 1   10  -21   42 o   86.117   7.2612   89.092   14.201   95.873   19.084   80.678   21.259   87.880   9.6304   78.817   12.157 9.063049 15.50894 
1 1 1   10  -21   43 o   59.019   8.2529   43.022   10.861   57.528   15.119   27.554   15.613   67.272   10.117   44.687   13.830 22.58515 17.13541 
1 1 1   10  -21   44 o   29.458   11.353   8.9198   10.835   17.815   16.786   2.5670   14.185   37.771   14.233   28.060   12.106 9.711237 18.68517 
1 1 1   10  -21   45 f   30.561   11.641   10.437   11.302  -3.6151   20.198   16.842   13.637   29.530   13.469   35.969   12.952 -6.438763 18.68619 
1 1 1   10  -21   46 o   46.072   14.357   32.093   16.792   32.093   16.792   0.0000   0.0000   46.072   14.357  ?   ?  0.000000 14.35654 
1 1 1   10  -21   47 o   25.428   10.892   3.2601   11.326   3.2601   11.326   0.0000   0.0000   25.428   10.892  ?   ?  0.000000 10.89183 
1 1 1   10  -20    0 o   67.829   6.7582   53.325   10.369   59.594   13.738   45.026   15.806   71.526   8.5473   61.556   11.627 9.969166 14.43076 
1 1 1   10  -20    1 o  204.707   10.564  483.073   49.405   0.0000   0.0000  483.073   49.405  ?   ?   204.707   10.564 0.000000 10.56361 
1 1 1   10  -20    2 o  471.994   17.086  2576.69  184.571   0.0000   0.0000  2576.69  184.571  ?   ?   471.994   17.086 0.000000 17.08619 
1 1 1   10  -20    3 o   60.156   10.512   42.804   13.969   0.0000   0.0000   42.804   13.969  ?   ?    60.156   10.512 0.000000 10.51201 
1 1 1   10  -20    4 o  433.846   11.001  2165.43  109.324  2006.17  152.742  2332.72  156.542  416.706   16.019  449.557   15.212 -32.85071 22.09080 
1 1 1   10  -20    5 o  127.834   6.2222  187.934   18.179  181.365   24.943  195.379   26.552  125.368   8.7334  130.122   8.9557 -4.754623 12.50911 
1 1 1   10  -20    6 o  129.102   6.2560  191.678   18.460  214.105   25.475  166.880   26.787  136.314   8.1900  120.121   9.8132 16.19332 12.78186 
1 1 1   10  -20    7 o  268.265   8.0078  826.937   49.191  852.339   68.375  799.684   70.824  272.064   10.985  263.422   11.758 8.641602 16.09116 
1 1 1   10  -20    8 o   52.153   6.5048   31.693   7.6084   44.224   10.362   17.033   11.208   61.620   7.4889   38.421   11.686 23.19921 13.87961 
1 1 1   10  -20    9 o  210.802   7.0438  510.569   33.992  481.015   47.143  542.572   49.058  204.340   10.095  217.072   9.8842 -12.73248 14.12829 
1 1 1   10  -20   10 o  377.538   9.9131  1639.13   85.722  1648.27  120.246  1629.68  122.237  377.996   13.900  375.800   14.214 2.195892 19.88138 
1 1 1   10  -20   11 o  104.323   8.2179  125.749   19.495  125.749   19.495   0.0000   0.0000  104.323   8.2179  ?   ?  0.000000 8.217937 
1 1 1   10  -20   12 o  278.610   11.373  894.503   72.488  894.503   72.488   0.0000   0.0000  278.610   11.373  ?   ?  0.000000 11.37324 
1 1 1   10  -20   14 o  328.718   8.9917  1242.66   67.695  1295.36   95.107  1188.54   96.376  335.128   12.401  320.871   13.130 14.25696 18.06025 
1 1 1   10  -20   15 o  458.515   11.515  2422.05  120.943  2555.44  170.417  2286.69  171.669  469.925   15.842  444.209   16.889 25.71576 23.15583 
1 1 1   10  -20   16 o  402.499   10.376  1865.36   95.660  1879.52  134.742  1850.97  135.833  403.136   14.604  400.000   14.839 3.135071 20.81982 
1 1 1   10  -20   17 o  153.940   9.0361  273.411   31.748   0.0000   0.0000  273.411   31.748  ?   ?   153.940   9.0361 0.000000 9.036117 
1 1 1   10  -20   18 o  149.415   8.9561  257.656   30.536   0.0000   0.0000  257.656   30.536  ?   ?   149.415   8.9561 0.000000 8.956123 
1 1 1   10  -20   19 o   27.599   7.9642   8.9388   5.3174   8.5610   7.3526   9.3531   7.6992   28.293   9.5536   29.348   9.7745 -1.054380 13.66793 
1 1 1   10  -20   20 o   79.738   5.8536   73.388   10.626   76.890   15.017   69.877   15.036   81.370   8.1607   77.470   8.6119 3.899445 11.86430 
1 1 1   10  -20   21 o  329.874   9.0033  1253.40   68.021  1242.35   95.747  1264.66   96.651  327.607   12.773  330.538   12.779 -2.931335 18.06846 
1 1 1   10  -20   22 o  322.697   8.8882  1199.80   65.689  1205.49   92.516  1194.00   93.286  322.643   12.532  321.055   12.700 1.587982 17.84196 
1 1 1   10  -20   23 o  255.434   7.7285  751.328   45.203  790.013   63.658  711.981   64.200  261.400   10.645  247.990   11.323 13.40982 15.54111 
1 1 1   10  -20   24 o  104.299   5.8999  125.381   14.049  111.834   19.473  140.087   20.289   98.138   8.7473  110.012   8.1016 -11.87391 11.92270 
1 1 1   10  -20   25 o  132.385   8.6270  202.844   26.039  202.844   26.039   0.0000   0.0000  132.385   8.6270  ?   ?  0.000000 8.627024 
1 1 1   10  -20   27 o  268.547   7.9706  831.950   49.015  826.181   68.944  837.845   69.698  266.754   11.300  268.621   11.344 -1.866211 16.01153 
1 1 1   10  -20   28 o  262.394   7.8762  794.502   47.324  782.786   66.532  806.499   67.327  259.562   11.208  263.482   11.172 -3.920410 15.82470 
1 1 1   10  -20   29 o   59.884   7.3625   41.941   9.8948   33.523   12.431   56.498   16.347   52.862   10.627   69.033   10.674 -16.17074 15.06166 
1 1 1   10  -20   30 o  231.309   10.705  622.329   56.611   0.0000   0.0000  622.329   56.611  ?   ?   231.309   10.705 0.000000 10.70496 
1 1 1   10  -20   31 o   98.178   9.9812  112.942   22.153   0.0000   0.0000  112.942   22.153  ?   ?    98.178   9.9812 0.000000 9.981243 
1 1 1   10  -20   32 o  266.867   8.0191  824.197   49.003  756.521   68.643  894.533   69.979  254.242   11.810  276.855   11.048 -22.61351 16.17185 
1 1 1   10  -20   33 o   74.997   6.5430   65.374   11.137   72.606   14.160   53.649   18.031   78.822   7.9450   66.669   12.249 12.15237 14.59982 
1 1 1   10  -20   34 o  120.402   6.7444  168.037   18.541  181.321   26.027  154.348   26.420  124.509   9.1831  114.557   10.166 9.952522 13.69942 
1 1 1   10  -20   35 o  138.965   9.2330  226.326   29.247  226.326   29.247   0.0000   0.0000  138.965   9.2330  ?   ?  0.000000 9.232955 
1 1 1   10  -20   36 o   80.808   7.3419   76.493   13.452   60.609   18.862   92.936   19.191   70.500   12.107   88.506   9.6130 -18.00575 15.45925 
1 1 1   10  -20   38 o   30.472   11.973   7.2272   12.235   7.2272   12.235   0.0000   0.0000   30.472   11.973  ?   ?  0.000000 11.97315 
1 1 1   10  -20   39 o   13.343   6.5491 -13.5906   6.8768 -14.2732   9.9979 -12.9777   9.4739   17.549   8.4441   17.277   8.2888 0.2721157 11.83246 
1 1 1   10  -20   40 o   41.452   9.9777   21.502   9.3667   28.563   13.142   14.211   13.354   47.250   12.085   35.654   12.819 11.59547 17.61806 
1 1 1   10  -20   41 o   89.149   11.110   99.112   22.213   0.0000   0.0000   99.112   22.213  ?   ?    89.149   11.110 0.000000 11.10960 
1 1 1   10  -20   42 o   84.987   7.2313   86.459   13.955   77.068   18.721   98.204   20.935   78.277   10.713   88.626   10.509 -10.34824 15.00675 
1 1 1   10  -20   43 o   49.845   11.774   32.829   13.238   47.631   21.797   24.179   16.662   57.475   15.971   42.475   14.382 14.99981 21.49219 
1 1 1   10  -20   44 o   82.869   8.4840   84.685   15.890   65.010   24.929   98.148   20.622   66.277   16.478   87.734   10.459 -21.45746 19.51704 
1 1 1   10  -20   45 o   24.547   9.9745   4.3399   8.7847 -20.9504   19.362   10.895   9.8577   24.465   11.767   30.420   11.004 -5.954100 16.11032 
1 1 1   10  -20   46 o   63.789   8.4496   51.260   12.053   51.113   17.476   51.393   16.644   60.172   13.046   60.959   12.334 -0.7875557 17.95365 
1 1 1   10  -20   48 o   41.451   12.791   25.227   13.365   25.227   13.365   0.0000   0.0000   41.451   12.791  ?   ?  0.000000 12.79054 
1 1 1   10  -19    0 o  291.439   8.5433  976.110   57.017  976.809   78.759  975.341   82.650  291.197   11.823  290.903   12.422 0.2945251 17.14899 
1 1 1   10  -19    1 o   79.767   6.3475   73.459   11.512   65.367   15.379   83.770   17.360   74.893   9.1471   84.931   9.0559 -10.03806 12.87160 
1 1 1   10  -19    2 o  558.349   13.714  3588.18  175.543  3783.71  246.247  3386.13  250.312  572.024   18.804  540.727   20.229 31.29712 27.61872 
1 1 1   10  -19    3 o  422.850   15.675  2062.96  151.684   0.0000   0.0000  2062.96  151.684  ?   ?   422.850   15.675 0.000000 15.67500 
1 1 1   10  -19    4 o  348.282   13.639  1397.83  108.690   0.0000   0.0000  1397.83  108.690  ?   ?   348.282   13.639 0.000000 13.63950 
1 1 1   10  -19    5 o  217.382   7.2899  542.841   36.277  574.836   50.112  507.609   52.585  223.511   9.8039  209.901   10.966 13.61081 14.70961 
1 1 1   10  -19    6 o  320.002   8.9256  1176.54   65.413  1198.73   91.071  1152.90   94.014  322.662   12.335  316.346   12.991 6.315094 17.91444 
1 1 1   10  -19    7 o  686.612   16.188  5432.30  254.805  5248.62  358.839  5619.10  361.878  672.618   23.307  696.189   22.705 -23.57153 32.53811 
1 1 1   10  -19    8 o  364.911   9.7198  1530.34   81.238  1580.14  113.679  1478.36  116.136  370.369   13.411  358.122   14.174 12.24695 19.51310 
1 1 1   10  -19    9 o  949.956   21.995 10448.27  478.985 10455.85  676.090 10440.63  678.693  945.012   31.251  944.230   31.398 0.7819214 44.29969 
1 1 1   10  -19   10 o  309.963   12.138  1106.43   86.086  1106.43   86.086   0.0000   0.0000  309.963   12.138  ?   ?  0.000000 12.13843 
1 1 1   10  -19   11 f  398.171   10.327  1822.80   94.186  1926.11  132.332  1716.74  134.083  408.766   14.143  385.711   15.194 23.05496 20.75752 
1 1 1   10  -19   12 o  346.456   9.3010  1379.63   73.804  1373.99  103.575  1385.45  105.194  345.277   13.109  346.694   13.260 -1.416718 18.64628 
1 1 1   10  -19   13 o  358.632   13.427  1482.94  110.195  1482.94  110.195   0.0000   0.0000  358.632   13.427  ?   ?  0.000000 13.42699 
1 1 1   10  -19   14 f  455.941   16.153  2402.33  168.567  2402.33  168.567   0.0000   0.0000  455.941   16.153  ?   ?  0.000000 16.15293 
1 1 1   10  -19   15 o  419.040   10.741  2020.68  103.094  2228.12  145.173  1809.63  146.430  439.352   14.433  395.532   16.183 43.81973 21.68456 
1 1 1   10  -19   16 o  254.031   7.6806  741.702   44.677  777.243   62.705  705.055   63.672  259.743   10.553  247.277   11.262 12.46603 15.43329 
1 1 1   10  -19   17 o  111.256   5.9279  142.445   15.064  134.058   20.979  151.373   21.645  107.677   8.5696  114.488   8.3034 -6.811676 11.93247 
1 1 1   10  -19   18 o   76.762   5.8501   68.015   10.217   73.088   14.417   62.897   14.481   79.357   8.0355   73.457   8.7727 5.900101 11.89658 
1 1 1   10  -19   19 f   87.902   8.5426   89.650   16.998   0.0000   0.0000   89.650   16.998  ?   ?    87.902   8.5426 0.000000 8.542642 
1 1 1   10  -19   20 o  317.797   12.518  1167.14   91.019   0.0000   0.0000  1167.14   91.019  ?   ?   317.797   12.518 0.000000 12.51791 
1 1 1   10  -19   21 o  403.375   10.407  1875.57   96.156  1932.41  135.552  1818.01  136.422  408.372   14.502  395.917   15.058 12.45526 20.90627 
1 1 1   10  -19   22 o  164.177   6.3865  310.051   23.991  288.300   33.472  333.031   34.404  157.985   9.2828  169.892   8.8642 -11.90701 12.83527 
1 1 1   10  -19   23 o  114.584   5.9391  151.185   15.547  160.702   21.641  141.032   22.352  117.927   8.0533  110.331   8.9130 7.596359 12.01233 
1 1 1   10  -19   24 o  248.549   7.6131  711.250   43.327  744.699   60.998  677.190   61.553  253.830   10.505  241.906   11.129 11.92381 15.30450 
1 1 1   10  -19   25 o  284.267   8.2137  931.193   53.469  920.200   75.205  942.430   76.036  281.820   11.666  285.213   11.654 -3.392548 16.48949 
1 1 1   10  -19   26 o  183.435   6.6569  387.455   27.947  387.412   39.276  387.500   39.773  183.011   9.3932  183.011   9.5128 0.2441406E-03 13.36883 
1 1 1   10  -19   27 o  220.256   10.130  561.832   51.010  561.832   51.010   0.0000   0.0000  220.256   10.130  ?   ?  0.000000 10.12954 
1 1 1   10  -19   28 o  177.533   6.5987  363.141   26.809  371.786   37.713  354.310   38.117  179.202   9.2111  174.864   9.5448 4.338348 13.26455 
1 1 1   10  -19   29 o  214.496   7.1277  530.474   35.000  549.398   49.260  511.181   49.737  217.706   9.8961  209.866   10.370 7.840302 14.33440 
1 1 1   10  -19   30 o  206.461   7.0978  491.664   33.544  430.093   46.441  558.824   48.503  192.337   10.573  219.556   9.6603 -27.21924 14.32187 
1 1 1   10  -19   31 o  170.232   9.6225  336.645   37.399   0.0000   0.0000  336.645   37.399  ?   ?   170.232   9.6225 0.000000 9.622545 
1 1 1   10  -19   32 o  162.581   9.7306  307.632   36.101   0.0000   0.0000  307.632   36.101  ?   ?   162.581   9.7306 0.000000 9.730595 
1 1 1   10  -19   33 o  218.583   7.3052  552.301   36.554  495.780   50.651  613.740   52.808  206.060   10.760  229.581   10.058 -23.52159 14.72886 
1 1 1   10  -19   34 o  217.546   10.245  552.710   50.951  552.710   50.951   0.0000   0.0000  217.546   10.245  ?   ?  0.000000 10.24538 
1 1 1   10  -19   35 o  128.761   6.5960  192.075   19.405  185.773   27.643  198.198   27.247  125.863   9.6540  130.162   9.1905 -4.298225 13.32912 
1 1 1   10  -19   36 o   44.081   12.205   23.735   12.754   0.0000   0.0000   23.735   12.754  ?   ?    44.081   12.205 0.000000 12.20450 
1 1 1   10  -19   37 o  150.637   6.7817  263.919   23.359  249.686   32.699  278.751   33.381  145.336   9.8729  153.757   9.5171 -8.421692 13.71310 
1 1 1   10  -19   38 f   63.650   10.647   49.361   14.987   49.361   14.987   0.0000   0.0000   63.650   10.647  ?   ?  0.000000 10.64669 
1 1 1   10  -19   39 o   84.909   10.129   87.089   19.328   87.089   19.328   0.0000   0.0000   84.909   10.129  ?   ?  0.000000 10.12904 
1 1 1   10  -19   40 o   77.208   7.2401   70.598   12.665   60.734   16.490   84.787   19.777   70.295   10.559   83.244   10.604 -12.94897 14.96444 
1 1 1   10  -19   41 o   23.707   9.7759   2.6600   8.5948  -4.1372   11.077   12.945   13.625   22.660   10.190   34.800   12.881 -12.14093 16.42388 
1 1 1   10  -19   42 o   78.779   11.682   78.684   20.459   0.0000   0.0000   78.684   20.459  ?   ?    78.779   11.682 0.000000 11.68203 
1 1 1   10  -19   43 o   68.599   11.294   60.276   17.143   0.0000   0.0000   60.276   17.143  ?   ?    68.599   11.294 0.000000 11.29363 
1 1 1   10  -19   44 o  117.461   10.538  174.511   28.076   0.0000   0.0000  174.511   28.076  ?   ?   117.461   10.538 0.000000 10.53837 
1 1 1   10  -19   45 o   55.594   13.768   43.222   17.454   0.0000   0.0000   43.222   17.454  ?   ?    55.594   13.768 0.000000 13.76780 
1 1 1   10  -19   46 o   31.756   11.839   11.846   11.550   29.464   18.215   0.0000   14.936   44.860   15.036   27.251   12.070 17.60953 19.28172 
1 1 1   10  -19   47 o   30.077   10.645   11.285   9.1723   15.417   11.976   5.4223   14.266   34.172   12.157   28.886   12.294 5.285782 17.28955 
1 1 1   10  -19   48 o   42.451   12.717   26.279   13.345   26.279   13.345   0.0000   0.0000   42.451   12.717  ?   ?  0.000000 12.71723 
1 1 1   10  -18    0 o  342.457   9.3703  1347.59   73.494  1238.97  102.029  1464.72  105.955  327.895   13.603  356.646   12.981 -28.75082 18.80283 
1 1 1   10  -18    1 o  528.793   12.897  3215.04  156.342  2972.91  219.002  3466.69  223.263  507.253   18.866  548.049   17.794 -40.79526 25.93368 
1 1 1   10  -18    2 o  214.796   7.2535  529.935   35.666  473.086   48.879  594.669   52.158  202.685   10.556  227.350   10.032 -24.66504 14.56281 
1 1 1   10  -18    3 o  544.924   13.303  3413.89  166.188  3378.80  233.138  3450.14  236.959  540.980   18.828  546.645   18.938 -5.665344 26.70418 
1 1 1   10  -18    4 o  246.411   11.209  698.843   63.152   0.0000   0.0000  698.843   63.152  ?   ?   246.411   11.209 0.000000 11.20898 
1 1 1   10  -18    5 o  537.892   18.830  3339.29  231.838   0.0000   0.0000  3339.29  231.838  ?   ?   537.892   18.830 0.000000 18.83047 
1 1 1   10  -18    6 o  1020.05   33.719 12155.30  787.398   0.0000   0.0000 12155.30  787.398  ?   ?   1020.05   33.719 0.000000 33.71872 
1 1 1   10  -18    7 o  267.759   8.0205  823.367   49.176  879.681   68.443  763.271   70.703  276.562   10.816  257.476   12.012 19.08624 16.16383 
1 1 1   10  -18    8 o  409.592   10.569  1927.72   99.156  1979.46  139.024  1874.16  141.462  414.588   14.651  403.306   15.328 11.28265 21.20386 
1 1 1   10  -18    9 o  664.081   22.312  5102.28  339.194  5102.28  339.194   0.0000   0.0000  664.081   22.312  ?   ?  0.000000 22.31232 
1 1 1   10  -18   10 o  395.433   10.266  1796.78   92.981  1835.89  130.443  1756.38  132.573  399.258   14.275  390.430   14.839 8.828278 20.59038 
1 1 1   10  -18   11 o  347.665   9.3208  1388.63   74.220  1375.69  104.069  1402.01  105.880  345.649   13.158  348.932   13.261 -3.283112 18.68078 
1 1 1   10  -18   12 o  600.457   20.526  4170.82  282.132   0.0000   0.0000  4170.82  282.132  ?   ?   600.457   20.526 0.000000 20.52624 
1 1 1   10  -18   13 o  277.830   8.0751  886.691   51.377  902.783   71.994  869.991   73.340  280.060   11.236  274.873   11.665 5.186798 16.19685 
1 1 1   10  -18   14 o   75.151   8.3711   65.634   14.177   65.634   14.177   0.0000   0.0000   75.151   8.3711  ?   ?  0.000000 8.371090 
1 1 1   10  -18   15 o   87.276   8.2547   88.230   16.319   88.230   16.319   0.0000   0.0000   87.276   8.2547  ?   ?  0.000000 8.254720 
1 1 1   10  -18   16 o  404.348   10.393  1880.55   96.259  1897.75  135.521  1863.02  136.748  405.515   14.602  401.732   14.874 3.783691 20.84371 
1 1 1   10  -18   17 o   53.536   6.2742   33.338   7.5542   32.410   10.193   34.468   11.252   52.411   8.7945   53.990   9.4347 -1.578789 12.89792 
1 1 1   10  -18   18 o  342.332   9.2058  1347.79   72.179  1326.34  101.526  1369.72  102.637  339.013   13.088  344.533   13.018 -5.519379 18.46015 
1 1 1   10  -18   19 o  164.090   6.3863  309.522   23.977  305.799   33.534  313.417   34.297  162.863   9.0169  164.876   9.1095 -2.012314 12.81748 
1 1 1   10  -18   20 o  292.375   11.877  986.609   79.442   0.0000   0.0000  986.609   79.442  ?   ?   292.375   11.877 0.000000 11.87732 
1 1 1   10  -18   21 f  258.863   11.079  773.363   65.593   0.0000   0.0000  773.363   65.593  ?   ?   258.863   11.079 0.000000 11.07891 
1 1 1   10  -18   22 o   31.173   7.9497   11.599   5.6979   7.4992   7.8550   16.151   8.2776   27.621   9.8433   36.800   9.6830 -9.179008 13.80765 
1 1 1   10  -18   23 o  145.529   6.2098  243.654   20.669  271.262   28.951  214.952   29.519  153.359   8.2654  136.313   9.5059 17.04630 12.59680 
1 1 1   10  -18   24 o  179.884   6.6144  372.265   27.230  399.565   38.232  344.161   38.792  186.089   8.9886  172.555   9.8473 13.53468 13.33284 
1 1 1   10  -18   25 o  198.904   6.8623  455.296   31.244  496.717   43.953  412.989   44.421  207.433   9.2664  188.941   10.295 18.49153 13.85074 
1 1 1   10  -18   26 o  142.978   6.2087  235.363   20.302  245.486   28.428  224.827   29.002  145.743   8.5462  139.370   9.1277 6.372421 12.50405 
1 1 1   10  -18   27 o   62.383   6.0965   45.152   8.6073   56.553   11.840   32.376   12.535   69.694   7.5302   51.967   10.872 17.72715 13.22478 
1 1 1   10  -18   28 o  166.358   9.0661  320.264   34.444  320.264   34.444   0.0000   0.0000  166.358   9.0661  ?   ?  0.000000 9.066085 
1 1 1   10  -18   29 o  108.778   8.3270  137.243   20.607  137.243   20.607   0.0000   0.0000  108.778   8.3270  ?   ?  0.000000 8.327044 
1 1 1   10  -18   30 f  201.446   6.9453  467.836   32.026  493.817   45.043  441.273   45.544  206.451   9.5430  194.977   10.225 11.47360 13.98648 
1 1 1   10  -18   31 o  204.464   7.0878  482.247   33.172  393.384   45.947  578.988   47.940  183.803   10.954  223.543   9.3758 -39.73987 14.41869 
1 1 1   10  -18   32 o  183.456   6.7854  388.334   28.488  357.669   39.596  421.238   41.017  175.397   9.8878  190.510   9.4210 -15.11293 13.65737 
1 1 1   10  -18   34 o   79.264   6.8063   73.011   12.248   48.134   15.850  109.882   19.296   63.318   11.336   96.998   8.7727 -33.67986 14.33398 
1 1 1   10  -18   35 o   49.252   8.3952   28.891   9.1391   13.563   11.370   56.871   15.362   35.127   11.880   69.190   9.9727 -34.06368 15.51109 
1 1 1   10  -18   36 o   79.528   7.3654   73.882   13.276   70.674   18.676   77.158   18.875   76.914   10.897   80.544   10.470 -3.629814 15.11156 
1 1 1   10  -18   37 o   42.934   10.427   22.525   10.159   23.656   14.434   21.415   14.301   44.160   13.225   42.361   13.257 1.799427 18.72514 
1 1 1   10  -18   38 o   30.932   12.109   7.3769   12.474   7.3769   12.474   0.0000   0.0000   30.932   12.109  ?   ?  0.000000 12.10866 
1 1 1   10  -18   39 o   63.777   11.520   50.142   16.223   50.142   16.223   0.0000   0.0000   63.777   11.520  ?   ?  0.000000 11.52002 
1 1 1   10  -18   40 o   45.414   12.724   26.080   13.774   26.080   13.774   0.0000   0.0000   45.414   12.724  ?   ?  0.000000 12.72441 
1 1 1   10  -18   41 o   35.374   10.680   15.408   9.3857   19.965   12.318   9.1013   14.492   39.959   12.270   32.957   13.006 7.001564 17.88056 
1 1 1   10  -18   42 o   99.876   7.7257  119.027   17.551  129.840   28.000  112.030   22.526  101.426   12.293   95.333   10.480 6.092995 16.15373 
1 1 1   10  -18   43 o   45.654   13.715   27.777   15.506   0.0000   0.0000   27.777   15.506  ?   ?    45.654   13.715 0.000000 13.71507 
1 1 1   10  -18   44 o   18.266   8.8217 -15.7267   11.155   0.0000   0.0000 -15.7267   11.155  ?   ?    18.266   8.8217 0.000000 8.821671 
1 1 1   10  -18   45 o   28.415   11.088   7.6730   10.432  -1.3003   16.456   13.702   13.489   28.255   12.583   34.271   12.791 -6.015673 17.94284 
1 1 1   10  -18   46 o   28.775   11.609   7.0985   11.804   29.497   20.101  -4.6900   14.583   45.106   15.775   25.231   11.484 19.87576 19.51271 
1 1 1   10  -18   47 o   28.625   10.521   9.5186   9.0638   16.102   11.931   0.5347   13.938   34.915   12.158   26.522   11.708 8.392494 16.87824 
1 1 1   10  -18   48 o   20.829   9.1684  -0.4077   8.4910  -5.4586   11.138   6.5996   13.120   21.251   9.8068   28.654   11.969 -7.403021 15.47356 
1 1 1   10  -18   49 o   35.929   12.493   18.051   12.597   18.051   12.597   0.0000   0.0000   35.929   12.493  ?   ?  0.000000 12.49316 
1 1 1   10  -17    0 o  137.646   6.4685  217.792   20.354  202.172   27.511  236.680   30.253  132.409   9.1191  143.302   9.2588 -10.89288 12.99554 
1 1 1   10  -17    1 o  179.764   10.156  372.144   41.681   0.0000   0.0000  372.144   41.681  ?   ?   179.764   10.156 0.000000 10.15564 
1 1 1   10  -17    2 o  261.282   7.9804  783.932   47.744  745.258   66.082  826.170   69.058  254.507   11.355  268.000   11.266 -13.49339 15.99506 
1 1 1   10  -17    3 o  159.878   6.6065  293.656   24.162  321.308   33.118  262.189   35.329  167.119   8.6741  150.788   10.282 16.33183 13.45194 
1 1 1   10  -17    4 o  575.915   13.842  3811.11  182.743  3579.53  256.690  4049.09  260.222  557.025   20.135  592.651   19.179 -35.62659 27.80717 
1 1 1   10  -17    5 o  210.063   7.1714  506.703   34.484  521.625   47.583  490.195   50.046  212.975   9.7719  206.382   10.614 6.593430 14.42696 
1 1 1   10  -17    6 o  183.663   9.8973  388.234   41.517   0.0000   0.0000  388.234   41.517  ?   ?   183.663   9.8973 0.000000 9.897283 
1 1 1   10  -17    7 o   77.821   9.0970   70.433   15.923   0.0000   0.0000   70.433   15.923  ?   ?    77.821   9.0970 0.000000 9.097031 
1 1 1   10  -17    8 o  792.547   26.236  7270.24  476.010  7270.24  476.010   0.0000   0.0000  792.547   26.236  ?   ?  0.000000 26.23557 
1 1 1   10  -17    9 o  819.433   19.205  7733.43  360.765  8376.83  508.989  7083.87  511.417  850.725   26.130  781.495   28.594 69.22961 38.73512 
1 1 1   10  -17   10 o  374.762   9.8610  1613.05   84.644  1627.92  118.681  1597.66  120.756  376.129   13.787  372.572   14.164 3.557129 19.76647 
1 1 1   10  -17   11 o  422.571   15.355  2056.31  148.501   0.0000   0.0000  2056.31  148.501  ?   ?   422.571   15.355 0.000000 15.35508 
1 1 1   10  -17   12 o  569.529   13.708  3728.53  178.967  3691.55  252.170  3766.05  254.036  565.550   19.479  571.245   19.427 -5.695496 27.51089 
1 1 1   10  -17   13 o  394.253   10.186  1785.85   91.988  1757.71  129.237  1814.74  130.963  390.664   14.456  396.965   14.415 -6.301392 20.41466 
1 1 1   10  -17   14 o  287.786   8.2395  951.235   54.302  960.901   76.084  941.199   77.527  288.969   11.508  285.952   11.852 3.016724 16.52026 
1 1 1   10  -17   15 o  704.617   23.579  5759.05  380.337  5759.05  380.337   0.0000   0.0000  704.617   23.579  ?   ?  0.000000 23.57916 
1 1 1   10  -17   16 o  150.076   8.7147  259.453   29.853  259.453   29.853   0.0000   0.0000  150.076   8.7147  ?   ?  0.000000 8.714660 
1 1 1   10  -17   17 o  471.106   16.570  2563.76  178.680  2563.76  178.680   0.0000   0.0000  471.106   16.570  ?   ?  0.000000 16.57045 
1 1 1   10  -17   18 o  228.093   7.2567  597.773   37.896  618.031   53.150  576.824   54.048  231.680   10.031  223.751   10.567 7.928619 14.56981 
1 1 1   10  -17   19 o   92.552   5.8301   98.671   12.307  111.780   16.985   84.180   17.857   98.378   7.5898   85.086   9.3068 13.29231 12.00917 
1 1 1   10  -17   20 o  238.024   7.4031  651.192   40.347  655.690   56.695  646.577   57.430  238.528   10.393  236.835   10.605 1.693008 14.84843 
1 1 1   10  -17   21 o  301.664   12.104  1050.29   83.534   0.0000   0.0000  1050.29   83.534  ?   ?   301.664   12.104 0.000000 12.10386 
1 1 1   10  -17   22 o  175.601   9.3580  355.688   37.535   0.0000   0.0000  355.688   37.535  ?   ?   175.601   9.3580 0.000000 9.357954 
1 1 1   10  -17   23 o  353.754   9.4438  1441.12   76.518  1466.97  107.730  1414.80  108.700  356.124   13.219  349.635   13.588 6.488770 18.95680 
1 1 1   10  -17   24 o  209.893   6.9898  506.729   33.586  493.844   47.070  520.095   47.937  206.833   9.9564  212.283   9.8776 -5.449936 14.02485 
1 1 1   10  -17   25 o  246.745   7.5726  700.649   42.784  723.958   60.186  676.838   60.830  250.362   10.510  241.975   10.995 8.387131 15.20986 
1 1 1   10  -17   26 o  405.050   10.462  1894.19   97.060  1923.85  136.801  1864.12  137.730  406.793   14.694  400.288   15.036 6.504944 21.02342 
1 1 1   10  -17   27 o  126.375   6.0672  183.932   17.526  181.288   24.476  186.714   25.106  125.163   8.5822  127.017   8.6744 -1.854630 12.20242 
1 1 1   10  -17   28 o   73.401   6.0407   62.340   10.075   65.325   14.075   59.203   14.427   74.841   8.3453   71.086   9.0587 3.754677 12.31677 
1 1 1   10  -17   29 o  332.308   12.898  1284.99   98.067  1284.99   98.067   0.0000   0.0000  332.308   12.898  ?   ?  0.000000 12.89752 
1 1 1   10  -17   30 o  199.286   9.7328  460.166   44.330  460.166   44.330   0.0000   0.0000  199.286   9.7328  ?   ?  0.000000 9.732839 
1 1 1   10  -17   31 o  135.895   6.2063  212.908   19.284  216.767   26.934  208.850   27.621  136.758   8.6353  134.157   9.0338 2.601013 12.49710 
1 1 1   10  -17   32 o  137.337   8.7586  218.822   27.432  218.822   27.432   0.0000   0.0000  137.337   8.7586  ?   ?  0.000000 8.758638 
1 1 1   10  -17   33 o   95.834   6.2989  106.215   13.762  104.043   18.048  109.233   21.271   94.513   8.4176   96.607   9.7374 -2.094093 12.87142 
1 1 1   10  -17   34 o  247.170   11.196  713.315   63.273   0.0000   0.0000  713.315   63.273  ?   ?   247.170   11.196 0.000000 11.19582 
1 1 1   10  -17   35 f  248.310   11.258  721.478   63.915   0.0000   0.0000  721.478   63.915  ?   ?   248.310   11.258 0.000000 11.25751 
1 1 1   10  -17   36 o  184.482   6.9037  393.941   29.145  347.766   40.113  445.575   42.419  172.312   10.200  195.382   9.4990 -23.06958 13.93844 
1 1 1   10  -17   37 o  220.077   7.4666  562.427   37.616  556.532   52.740  568.529   53.665  217.496   10.610  219.794   10.683 -2.297913 15.05611 
1 1 1   10  -17   38 f  155.634   6.8048  281.546   24.220  277.024   33.795  286.320   34.727  153.301   9.6656  155.814   9.7714 -2.513351 13.74424 
1 1 1   10  -17   39 o   93.208   6.7166  101.548   14.255   97.844   19.319  105.976   21.122   90.635   9.4359   94.177   9.9328 -3.541351 13.70024 
1 1 1   10  -17   40 o   37.970   12.642   16.976   12.879   16.976   12.879   0.0000   0.0000   37.970   12.642  ?   ?  0.000000 12.64190 
1 1 1   10  -17   41 o  130.111   11.362  206.982   33.551  206.982   33.551   0.0000   0.0000  130.111   11.362  ?   ?  0.000000 11.36225 
1 1 1   10  -17   42 o  104.613   7.7872  130.254   18.541  125.445   28.490  133.787   24.420   99.667   12.762  104.606   10.318 -4.938995 16.41098 
1 1 1   10  -17   43 o   46.847   11.135   28.136   11.782   14.879   17.922   38.225   15.635   37.745   14.587   53.994   12.823 -16.24893 19.42229 
1 1 1   10  -17   44 o   60.089   13.266   48.253   17.785   0.0000   0.0000   48.253   17.785  ?   ?    60.089   13.266 0.000000 13.26622 
1 1 1   10  -17   45 o   51.775   13.768   37.045   16.622   0.0000   0.0000   37.045   16.622  ?   ?    51.775   13.768 0.000000 13.76751 
1 1 1   10  -17   46 o   32.550   11.106   13.164   9.9396   19.533   16.862   9.7719   12.305   38.974   14.346   30.961   12.053 8.013603 18.73751 
1 1 1   10  -17   47 o   27.223   10.304   7.8465   8.8208   11.468   11.487   2.6431   13.769   31.449   11.790   27.564   11.910 3.884632 16.75903 
1 1 1   10  -17   48 o   32.144   10.720   13.507   9.2607   27.373   12.047  -6.5204   14.479   44.351   11.687   24.056   11.129 20.29495 16.13840 
1 1 1   10  -17   49 o   25.436   9.7290   6.8572   7.9148   1.8268   9.6309   17.323   13.891   23.257   10.004   35.582   13.034 -12.32567 16.43073 
1 1 1   10  -16    0 o  360.437   13.692  1494.73  112.929  1494.73  112.929   0.0000   0.0000  360.437   13.692  ?   ?  0.000000 13.69200 
1 1 1   10  -16    1 o  261.786   11.187  788.102   66.984  788.102   66.984   0.0000   0.0000  261.786   11.187  ?   ?  0.000000 11.18739 
1 1 1   10  -16    2 o  251.279   7.8930  724.949   45.411  760.323   62.883  686.397   65.648  257.168   10.690  244.243   11.759 12.92551 15.89170 
1 1 1   10  -16    3 o  170.870   6.7100  335.332   26.233  329.461   36.049  341.939   38.245  169.204   9.3297  172.359   9.7186 -3.155548 13.47203 
1 1 1   10  -16    4 o  347.076   9.4765  1383.06   75.329  1411.77  105.074  1352.71  108.052  350.398   13.104  342.922   13.773 7.475769 19.01060 
1 1 1   10  -16    5 o  202.001   7.0309  468.512   32.509  433.464   44.826  507.397   47.216  194.102   10.109  210.065   9.8320 -15.96228 14.10169 
1 1 1   10  -16    6 o  960.507   22.061 10626.69  485.756 10271.52  685.336 10985.26  688.601  941.322   31.805  973.822   30.884 -32.49933 44.33257 
1 1 1   10  -16    8 o  557.645   19.282  3582.22  246.119   0.0000   0.0000  3582.22  246.119  ?   ?   557.645   19.282 0.000000 19.28155 
1 1 1   10  -16    9 o  911.937   21.134  9577.08  441.815  9949.54  623.582  9201.65  626.068  927.031   29.380  891.065   30.695 35.96613 42.48919 
1 1 1   10  -16   10 o  509.238   17.835  2986.35  207.889   0.0000   0.0000  2986.35  207.889  ?   ?   509.238   17.835 0.000000 17.83540 
1 1 1   10  -16   11 o  169.062   6.4877  328.254   25.098  315.993   34.786  341.565   36.246  165.703   9.1936  172.296   9.2100 -6.593094 13.01335 
1 1 1   10  -16   12 o  618.542   14.751  4396.92  209.170  4475.13  294.901  4317.73  296.729  622.893   20.681  611.733   21.191 11.16040 29.61011 
1 1 1   10  -16   13 o  337.586   9.1128  1308.64   70.459  1283.96   98.861  1334.12  100.447  334.077   12.933  340.554   12.889 -6.476532 18.25929 
1 1 1   10  -16   14 o  931.313   21.497 10006.99  458.953 10047.94  648.178  9965.82  649.941  929.691   30.454  925.789   30.666 3.901794 43.21884 
1 1 1   10  -16   15 o  391.757   10.162  1763.19   91.188  1854.62  128.260  1669.73  129.670  401.391   13.960  380.719   14.886 20.67175 20.40763 
1 1 1   10  -16   16 o  111.732   5.9069  143.583   15.076  151.303   21.087  135.510   21.563  114.542   8.0826  108.305   8.7594 6.237167 11.91866 
1 1 1   10  -16   17 o  171.887   9.0556  340.138   35.557  340.138   35.557   0.0000   0.0000  171.887   9.0556  ?   ?  0.000000 9.055563 
1 1 1   10  -16   18 o  486.560   17.009  2734.36  189.426  2734.36  189.426   0.0000   0.0000  486.560   17.009  ?   ?  0.000000 17.00872 
1 1 1   10  -16   19 o  332.400   9.0212  1269.98   68.679  1288.17   96.634  1251.42   97.626  334.330   12.631  329.475   12.951 4.855255 18.09042 
1 1 1   10  -16   20 o  223.191   7.1606  572.395   36.590  578.508   51.318  566.074   52.185  224.117   10.014  221.660   10.298 2.457321 14.36385 
1 1 1   10  -16   21 o  318.814   8.7832  1168.80   64.132  1179.20   90.224  1158.17   91.176  319.735   12.332  316.827   12.578 2.908051 17.61551 
1 1 1   10  -16   22 o  170.695   9.2750  335.975   36.158   0.0000   0.0000  335.975   36.158  ?   ?   170.695   9.2750 0.000000 9.275027 
1 1 1   10  -16   23 o  246.477   10.795  700.902   60.846   0.0000   0.0000  700.902   60.846  ?   ?   246.477   10.795 0.000000 10.79462 
1 1 1   10  -16   24 o  254.253   7.6809  743.587   44.718  748.834   62.825  738.198   63.665  254.717   10.783  252.861   11.009 1.855499 15.41066 
1 1 1   10  -16   25 o  281.334   8.1413  910.911   52.452  945.739   73.780  875.322   74.582  286.140   11.270  275.151   11.852 10.98874 16.35450 
1 1 1   10  -16   26 o  267.353   7.9224  822.777   48.502  856.269   68.183  788.467   69.010  272.225   10.948  261.086   11.559 11.13919 15.92041 
1 1 1   10  -16   27 o  259.370   7.7973  774.658   46.309  801.580   65.082  747.049   65.908  263.291   10.806  254.047   11.345 9.243576 15.66787 
1 1 1   10  -16   28 o  230.246   7.3376  610.504   38.681  621.235   54.285  599.435   55.130  231.752   10.243  227.569   10.597 4.183029 14.73806 
1 1 1   10  -16   29 o  342.523   9.2670  1354.60   72.699  1321.00  102.297  1388.88  103.335  336.964   13.269  345.602   13.066 -8.638306 18.62228 
1 1 1   10  -16   30 o   96.220   8.2275  107.491   17.974  107.491   17.974   0.0000   0.0000   96.220   8.2275  ?   ?  0.000000 8.227489 
1 1 1   10  -16   31 o  110.107   8.3509  140.640   20.922  140.640   20.922   0.0000   0.0000  110.107   8.3509  ?   ?  0.000000 8.350897 
1 1 1   10  -16   32 o   92.370   6.0418   98.566   12.724   96.307   17.691  100.986   18.313   90.936   8.5880   93.122   8.6781 -2.186562 12.20917 
1 1 1   10  -16   33 o   16.321   6.9982  -0.2946   4.6848   7.4186   6.3196  -9.7050   6.9803   26.242   8.8570   14.982   7.1682 11.26021 11.39431 
1 1 1   10  -16   34 o  222.515   10.663  576.758   54.232   0.0000   0.0000  576.758   54.232  ?   ?   222.515   10.663 0.000000 10.66264 
1 1 1   10  -16   35 o  140.440   9.3661  229.775   29.982   0.0000   0.0000  229.775   29.982  ?   ?   140.440   9.3661 0.000000 9.366118 
1 1 1   10  -16   36 o  146.411   6.5368  247.881   21.885  214.779   29.766  286.828   32.287  135.548   9.6421  156.916   9.0134 -21.36850 13.19891 
1 1 1   10  -16   37 o  170.612   6.7496  337.072   26.347  279.300   35.966  403.974   38.704  154.243   10.229  186.051   9.1022 -31.80838 13.69276 
1 1 1   10  -16   38 o  149.082   6.7615  258.003   23.048  212.561   31.376  311.264   33.968  134.157   10.280  162.959   9.1293 -28.80264 13.74880 
1 1 1   10  -16   39 o  151.798   6.7457  268.138   23.416  232.825   32.637  305.596   33.614  140.053   10.236  161.087   9.1399 -21.03352 13.72280 
1 1 1   10  -16   40 o  123.699   7.0103  178.993   19.798  172.413   27.955  185.613   28.042  120.031   10.258  124.753   9.8862 -4.721519 14.24618 
1 1 1   10  -16   41 o   91.440   7.9488   99.101   16.497  112.509   26.737   90.860   20.963   95.271   12.547   86.325   10.831 8.946220 16.57481 
1 1 1   10  -16   42 o  144.132   10.976  253.845   35.995  253.845   35.995   0.0000   0.0000  144.132   10.976  ?   ?  0.000000 10.97634 
1 1 1   10  -16   43 o   42.441   11.888   23.087   12.024   4.0711   20.715   32.750   14.767   34.337   14.719   50.141   12.804 -15.80396 19.50885 
1 1 1   10  -16   44 o   64.721   9.1660   51.656   13.219   53.059   19.527   50.470   17.961   62.939   13.905   61.846   13.078 1.093079 19.08864 
1 1 1   10  -16   45 o   19.621   9.0412  -5.9273   9.4188   0.0000   0.0000  -5.9273   9.4188  ?   ?    19.621   9.0412 0.000000 9.041194 
1 1 1   10  -16   46 o   67.485   11.411   59.403   17.025   0.0000   0.0000   59.403   17.025  ?   ?    67.485   11.411 0.000000 11.41096 
1 1 1   10  -16   47 o   39.355   10.029   20.268   9.0732   19.134   12.823   21.404   12.840   37.871   12.614   39.712   12.579 -1.841244 17.81469 
1 1 1   10  -16   48 o   64.575   7.8002   51.838   11.313   51.336   14.484   52.623   18.119   62.400   10.497   60.804   13.364 1.595264 16.99364 
1 1 1   10  -16   49 o   40.454   10.594   22.331   9.9388   31.090   12.986   9.9441   15.442   46.890   12.024   31.681   13.088 15.20981 17.77274 
1 1 1   10  -15    0 o  587.482   20.121  3976.83  270.577  3976.83  270.577   0.0000   0.0000  587.482   20.121  ?   ?  0.000000 20.12050 
1 1 1   10  -15    1 o  552.261   19.062  3512.20  240.963  3512.20  240.963   0.0000   0.0000  552.261   19.062  ?   ?  0.000000 19.06159 
1 1 1   10  -15    2 o  603.850   20.548  4200.57  284.029  4200.57  284.029   0.0000   0.0000  603.850   20.548  ?   ?  0.000000 20.54793 
1 1 1   10  -15    3 o  664.296   15.724  5069.31  239.459  4839.14  337.034  5303.93  340.280  647.871   22.728  678.444   21.908 -30.57306 31.56738 
1 1 1   10  -15    4 o  235.372   7.5838  635.987   40.867  632.953   56.624  639.286   59.043  234.641   10.554  235.787   10.953 -1.146378 15.21027 
1 1 1   10  -15    5 o  361.081   9.7505  1496.75   80.637  1594.58  112.763  1394.37  115.355  372.469   13.227  348.169   14.484 24.30060 19.61518 
1 1 1   10  -15    6 o  785.668   25.987  7123.83  467.409  7123.83  467.409   0.0000   0.0000  785.668   25.987  ?   ?  0.000000 25.98705 
1 1 1   10  -15    7 o  1133.62   25.769 14813.99  669.664 13914.37  945.522 15719.45  948.582  1094.48   37.741  1164.23   35.583 -69.74927 51.87064 
1 1 1   10  -15    8 o  669.702   22.598  5169.48  346.445   0.0000   0.0000  5169.48  346.445  ?   ?   669.702   22.598 0.000000 22.59832 
1 1 1   10  -15    9 o  336.207   13.129  1299.60  100.995   0.0000   0.0000  1299.60  100.995  ?   ?   336.207   13.129 0.000000 13.12895 
1 1 1   10  -15   10 o  255.625   11.148  751.268   65.171   0.0000   0.0000  751.268   65.171  ?   ?   255.625   11.148 0.000000 11.14795 
1 1 1   10  -15   11 o  721.479   16.840  5982.71  278.528  5617.94  392.793  6351.62  395.013  697.639   24.599  742.119   23.247 -44.47992 33.84589 
1 1 1   10  -15   12 o  777.067   18.101  6944.22  322.456  6916.30  455.091  6972.36  456.960  773.791   25.691  776.924   25.692 -3.132568 36.33312 
1 1 1   10  -15   13 o  798.068   18.551  7327.39  339.400  7284.47  479.083  7370.63  480.890  793.813   26.363  798.514   26.306 -4.700256 37.24279 
1 1 1   10  -15   14 o  423.102   10.718  2055.97  103.871  1949.30  146.052  2165.14  147.754  411.522   15.509  433.807   14.879 -22.28513 21.49269 
1 1 1   10  -15   15 o  106.269   5.8872  129.898   14.286  135.979   19.947  123.494   20.470  108.574   8.0719  103.382   8.7184 5.192413 11.88139 
1 1 1   10  -15   16 o  617.644   14.739  4386.16  208.687  4554.33  294.370  4216.24  295.893  628.148   20.470  604.162   21.398 23.98627 29.61208 
1 1 1   10  -15   17 o  440.201   11.102  2226.95  111.945  2314.83  157.626  2137.53  159.010  448.276   15.361  430.634   16.136 17.64206 22.27837 
1 1 1   10  -15   18 o  214.732   9.8814  530.595   48.512  530.595   48.512   0.0000   0.0000  214.732   9.8814  ?   ?  0.000000 9.881392 
1 1 1   10  -15   19 f  715.305   23.929  5942.46  391.840  5942.46  391.840   0.0000   0.0000  715.305   23.929  ?   ?  0.000000 23.92930 
1 1 1   10  -15   20 o  337.252   9.1159  1307.28   70.413  1355.55   99.007  1257.88  100.162  343.001   12.613  330.305   13.255 12.69614 18.29672 
1 1 1   10  -15   21 f  573.490   13.853  3789.85  182.123  4053.20  257.040  3524.37  258.084  591.414   18.983  550.951   20.469 40.46252 27.91706 
1 1 1   10  -15   22 o  449.758   11.296  2329.39  116.375  2357.50  164.080  2300.92  165.084  451.450   15.879  445.916   16.176 5.533997 22.66732 
1 1 1   10  -15   23 o  170.297   6.4431  333.382   25.108  336.358   35.040  330.241   35.997  170.825   8.9792  169.224   9.3149 1.600998 12.93809 
1 1 1   10  -15   24 o  319.639   12.560  1180.27   91.855   0.0000   0.0000  1180.27   91.855  ?   ?   319.639   12.560 0.000000 12.56007 
1 1 1   10  -15   25 o  143.964   8.8835  239.300   29.175   0.0000   0.0000  239.300   29.175  ?   ?   143.964   8.8835 0.000000 8.883469 
1 1 1   10  -15   26 o  334.927   9.1057  1292.01   69.849  1314.54   98.327  1269.07   99.243  337.061   12.748  331.084   13.101 5.976990 18.28015 
1 1 1   10  -15   27 o  444.316   11.245  2280.02  114.441  2354.88  161.331  2204.20  162.362  449.971   15.664  435.055   16.308 14.91605 22.61237 
1 1 1   10  -15   28 o  139.369   6.1769  223.611   19.686  226.985   27.524  220.076   28.168  140.135   8.6091  137.930   8.9569 2.205353 12.42351 
1 1 1   10  -15   29 o  160.215   6.3914  295.535   23.428  287.064   32.738  304.426   33.539  157.537   9.1039  162.254   9.0529 -4.717285 12.83880 
1 1 1   10  -15   30 o  266.318   7.9308  817.698   48.365  828.524   67.892  806.543   68.917  267.338   11.102  263.674   11.429 3.664703 15.93324 
1 1 1   10  -15   31 o   21.209   8.2702   3.1403   5.8002   3.1403   5.8002   0.0000   0.0000   21.209   8.2702  ?   ?  0.000000 8.270216 
1 1 1   10  -15   32 o   81.804   8.5452   78.053   15.789   78.053   15.789   0.0000   0.0000   81.804   8.5452  ?   ?  0.000000 8.545197 
1 1 1   10  -15   33 o  183.954   9.6964  392.668   40.746   0.0000   0.0000  392.668   40.746  ?   ?   183.954   9.6964 0.000000 9.696419 
1 1 1   10  -15   34 o   77.547   6.1495   69.656   10.843   71.209   15.044   67.978   15.642   78.038   8.5488   76.116   9.1472 1.922478 12.52012 
1 1 1   10  -15   35 o  151.016   6.4659  263.297   22.333  238.793   30.794  290.484   32.436  143.212   9.4322  158.120   8.9853 -14.90785 13.02702 
1 1 1   10  -15   36 f  188.438   10.125  414.197   43.578   0.0000   0.0000  414.197   43.578  ?   ?   188.438   10.125 0.000000 10.12511 
1 1 1   10  -15   37 o  196.548   10.475  452.458   47.028   0.0000   0.0000  452.458   47.028  ?   ?   196.548   10.475 0.000000 10.47519 
1 1 1   10  -15   38 o  114.709   6.6004  152.697   17.284  121.867   22.600  196.131   26.825  101.639   9.8216  129.380   9.1023 -27.74151 13.39090 
1 1 1   10  -15   39 o   78.588   7.1031   72.283   12.659   53.636   17.279   93.889   18.599   66.320   11.797   89.072   9.2427 -22.75157 14.98673 
1 1 1   10  -15   40 o  161.777   6.8739  305.125   25.435  272.232   34.780  342.940   37.292  151.325   10.083  170.192   9.5971 -18.86732 13.92044 
1 1 1   10  -15   41 o   75.300   8.6813   67.698   14.712   85.440   24.835   58.106   18.261   82.558   13.595   68.426   12.083 14.13139 18.18824 
1 1 1   10  -15   42 o   54.453   11.135   37.073   13.431   42.233   22.244   34.112   16.849   56.393   16.294   51.362   13.951 5.031487 21.45077 
1 1 1   10  -15   43 o  103.264   11.923  133.090   27.708  133.090   27.708   0.0000   0.0000  103.264   11.923  ?   ?  0.000000 11.92323 
1 1 1   10  -15   44 o   89.381   7.9193   95.981   16.059   62.463   24.870  119.951   21.031   67.056   16.332   99.120   9.3667 -32.06448 18.82745 
1 1 1   10  -15   45 o   50.603   16.036   36.086   20.863   36.086   20.863   0.0000   0.0000   50.603   16.036  ?   ?  0.000000 16.03551 
1 1 1   10  -15   46 f   44.048   13.909   26.572   15.710   0.0000   0.0000   26.572   15.710  ?   ?    44.048   13.909 0.000000 13.90943 
1 1 1   10  -15   47 o   24.466   10.915  -2.0637   12.437   0.0000   0.0000  -2.0637   12.437  ?   ?    24.466   10.915 0.000000 10.91470 
1 1 1   10  -15   48 o   44.915   10.131   26.596   10.182   35.780   13.465   14.330   15.561   51.256   11.716   34.814   13.554 16.44233 17.91599 
1 1 1   10  -15   49 o   48.632   9.5992   31.042   10.322   27.109   13.482   36.611   16.044   43.474   12.722   49.876   13.641 -6.402256 18.65270 
1 1 1   10  -14    0 o  191.819   7.1239  422.511   31.272  408.849   43.376  437.298   45.126  188.512   10.074  194.975   10.131 -6.462662 14.28674 
1 1 1   10  -14    1 o  722.635   24.155  6020.80  399.583  6020.80  399.583   0.0000   0.0000  722.635   24.155  ?   ?  0.000000 24.15456 
1 1 1   10  -14    2 o  711.823   23.806  5840.20  387.916  5840.20  387.916   0.0000   0.0000  711.823   23.806  ?   ?  0.000000 23.80554 
1 1 1   10  -14    3 o  1141.13   37.170 15099.36  971.048 15099.36  971.048   0.0000   0.0000  1141.13   37.170  ?   ?  0.000000 37.16957 
1 1 1   10  -14    4 o  551.357   13.381  3489.15  169.126  3303.00  237.723  3679.94  240.665  535.704   19.389  565.574   18.587 -29.87036 26.85953 
1 1 1   10  -14    5 o  1115.19   36.309 14410.08  927.004 14410.08  927.004   0.0000   0.0000  1115.19   36.309  ?   ?  0.000000 36.30880 
1 1 1   10  -14    6 o  351.003   9.5088  1414.16   76.442  1414.36  106.886  1413.95  109.369  350.791   13.316  350.717   13.629 0.7409668E-01 19.05406 
1 1 1   10  -14    7 f  736.824   17.274  6236.86  291.774  6184.90  411.281  6289.50  413.994  732.514   24.527  738.696   24.481 -6.182678 34.65356 
1 1 1   10  -14    8 o  640.391   21.727  4722.87  318.511   0.0000   0.0000  4722.87  318.511  ?   ?   640.391   21.727 0.000000 21.72745 
1 1 1   10  -14    9 o  654.577   15.527  4920.39  232.996  4956.62  328.341  4883.63  330.685  656.023   21.863  651.123   22.186 4.899719 31.14860 
1 1 1   10  -14   10 o  420.407   15.336  2032.34  147.551   0.0000   0.0000  2032.34  147.551  ?   ?   420.407   15.336 0.000000 15.33564 
1 1 1   10  -14   11 o  675.687   22.720  5261.32  351.423   0.0000   0.0000  5261.32  351.423  ?   ?   675.687   22.720 0.000000 22.71975 
1 1 1   10  -14   12 o  284.542   8.2264  929.348   53.604  969.154   74.982  887.740   76.660  290.399   11.285  277.861   12.064 12.53864 16.51903 
1 1 1   10  -14   13 o  211.385   7.0265  512.975   34.002  504.909   47.427  521.505   48.774  209.553   9.9006  212.969   10.018 -3.415939 14.08503 
1 1 1   10  -14   14 o  514.985   12.598  3044.66  148.724  3147.35  209.523  2940.38  211.140  522.927   17.503  505.328   18.256 17.59964 25.29101 
1 1 1   10  -14   15 o  323.231   8.8529  1199.45   65.537  1191.28   91.952  1207.89   93.433  321.875   12.485  324.104   12.599 -2.229370 17.73765 
1 1 1   10  -14   16 o  470.729   11.637  2543.93  125.574  2408.07  176.755  2682.39  178.434  457.275   16.890  482.746   16.146 -25.47150 23.36637 
1 1 1   10  -14   17 o  306.399   8.5375  1077.95   59.910  1051.45   84.025  1105.35   85.442  302.335   12.148  310.008   12.046 -7.673676 17.10767 
1 1 1   10  -14   18 o  395.316   10.187  1795.27   92.244  1769.33  129.790  1821.75  131.125  392.002   14.468  397.781   14.403 -5.779327 20.41487 
1 1 1   10  -14   19 o  285.111   11.494  935.433   74.968  935.433   74.968   0.0000   0.0000  285.111   11.494  ?   ?  0.000000 11.49352 
1 1 1   10  -14   20 o  528.134   18.222  3222.78  220.282  3222.78  220.282   0.0000   0.0000  528.134   18.222  ?   ?  0.000000 18.22164 
1 1 1   10  -14   21 o  668.222   22.502  5185.74  344.211  5185.74  344.211   0.0000   0.0000  668.222   22.502  ?   ?  0.000000 22.50218 
1 1 1   10  -14   22 o  447.053   11.240  2300.22  115.101  2344.98  162.212  2254.84  163.347  450.505   15.731  441.653   16.161 8.852203 22.55291 
1 1 1   10  -14   23 o  274.030   8.0047  863.205   50.232  902.494   70.577  822.872   71.509  279.847   11.023  267.104   11.707 12.74344 16.07957 
1 1 1   10  -14   24 o  381.904   9.9519  1678.85   87.054  1615.31  122.557  1743.57  123.677  373.752   14.330  388.424   13.912 -14.67230 19.97251 
1 1 1   10  -14   25 o  237.181   10.599  649.029   57.482   0.0000   0.0000  649.029   57.482  ?   ?   237.181   10.599 0.000000 10.59860 
1 1 1   10  -14   26 o  423.763   15.422  2083.36  149.571   0.0000   0.0000  2083.36  149.571  ?   ?   423.763   15.422 0.000000 15.42234 
1 1 1   10  -14   27 o  349.665   9.3665  1408.68   75.013  1361.61  105.520  1456.77  106.658  342.831   13.452  354.711   13.139 -11.87997 18.80440 
1 1 1   10  -14   28 o  291.040   8.3386  975.554   55.577  1028.69   78.124  921.110   79.082  298.246   11.448  282.010   12.262 16.23593 16.77494 
1 1 1   10  -14   29 o   80.487   5.8644   74.813   10.746   72.112   14.759   77.860   15.678   78.710   8.3047   81.794   8.4841 -3.083847 11.87215 
1 1 1   10  -14   30 o  130.494   8.5555  197.062   25.452  197.062   25.452   0.0000   0.0000  130.494   8.5555  ?   ?  0.000000 8.555466 
1 1 1   10  -14   31 o  135.952   6.1392  212.935   19.084  196.114   26.460  231.173   27.552  130.081   8.9271  141.341   8.5431 -11.25978 12.35627 
1 1 1   10  -14   33 o  173.902   9.2777  350.500   36.853  350.500   36.853   0.0000   0.0000  173.902   9.2777  ?   ?  0.000000 9.277706 
1 1 1   10  -14   34 o  346.867   9.4123  1393.21   74.775  1379.71  105.141  1407.04  106.367  343.412   13.381  346.789   13.405 -3.376343 18.94040 
1 1 1   10  -14   35 o  156.592   6.4207  282.935   23.000  273.413   31.951  293.175   33.135  153.411   9.1264  158.875   9.1362 -5.463608 12.91362 
1 1 1   10  -14   36 o  101.600   6.6219  119.518   15.339  102.314   19.783  145.456   24.290   93.475   9.3576  111.561   9.5909 -18.08541 13.39961 
1 1 1   10  -14   37 o  239.119   11.267  670.046   61.587   0.0000   0.0000  670.046   61.587  ?   ?   239.119   11.267 0.000000 11.26676 
1 1 1   10  -14   38 o   34.225   13.303   9.1238   14.970   0.0000   0.0000   9.1238   14.970  ?   ?    34.225   13.303 0.000000 13.30314 
1 1 1   10  -14   39 o   80.319   7.3326   75.480   13.353   66.318   17.565   88.023   20.552   74.401   10.598   85.883   10.668 -11.48201 15.03715 
1 1 1   10  -14   40 o   59.037   8.6923   41.648   11.412   25.894   14.677   65.740   18.149   45.778   13.238   73.677   11.089 -27.89870 17.26887 
1 1 1   10  -14   41 o  129.517   7.4182  196.671   21.933  200.884   32.681  193.218   29.587  129.120   11.150  127.099   10.241 2.020905 15.13926 
1 1 1   10  -14   42 o  137.579   7.2985  222.557   22.937  220.572   33.672  224.275   31.329  134.850   10.988  136.576   10.077 -1.725235 14.90888 
1 1 1   10  -14   43 o   56.679   10.598   40.002   13.264   28.804   22.006   46.392   16.623   47.692   16.516   60.344   12.431 -12.65144 20.67155 
1 1 1   10  -14   44 o   64.130   15.586   55.869   22.686   55.869   22.686   0.0000   0.0000   64.130   15.586  ?   ?  0.000000 15.58551 
1 1 1   10  -14   45 o   67.778   9.3107   56.753   14.085   49.426   22.330   61.595   18.151   59.285   16.043   69.193   11.870 -9.908318 19.95706 
1 1 1   10  -14   46 o   52.248   11.350   35.668   13.205   53.577   21.172   24.264   16.894   61.751   15.087   42.577   14.481 19.17425 20.91170 
1 1 1   10  -14   47 o   62.281   12.954   52.500   17.892   0.0000   0.0000   52.500   17.892  ?   ?    62.281   12.954 0.000000 12.95423 
1 1 1   10  -14   48 o   96.449   11.089  121.240   24.073   0.0000   0.0000  121.240   24.073  ?   ?    96.449   11.089 0.000000 11.08908 
1 1 1   10  -14   49 o   18.033   8.2587  -3.9541   7.6943   4.3819   9.8072 -17.3001   12.409   25.201   10.422   18.887   9.1648 6.314087 13.87853 
1 1 1   10  -14   50 o   76.666   10.605   78.165   18.140   78.165   18.140   0.0000   0.0000   76.666   10.605  ?   ?  0.000000 10.60477 
1 1 1   10  -13    0 o  136.049   6.5364  212.716   20.327  178.273   28.056  250.768   29.489  124.271   9.9309  147.610   8.7540 -23.33910 13.23836 
1 1 1   10  -13    1 o  425.490   11.059  2078.36  107.781  2140.52  151.259  2014.25  153.619  431.506   15.315  418.508   16.042 12.99872 22.17858 
1 1 1   10  -13    2 o  914.438   21.131  9614.70  442.972  9429.46  625.028  9801.64  627.896  903.620   30.215  921.399   29.765 -17.77985 42.41387 
1 1 1   10  -13    3 o  147.506   9.0378  250.470   30.414  250.470   30.414   0.0000   0.0000  147.506   9.0378  ?   ?  0.000000 9.037774 
1 1 1   10  -13    4 o  735.808   24.502  6237.94  412.727  6237.94  412.727   0.0000   0.0000  735.808   24.502  ?   ?  0.000000 24.50222 
1 1 1   10  -13    5 o  645.112   21.751  4790.85  321.219  4790.85  321.219   0.0000   0.0000  645.112   21.751  ?   ?  0.000000 21.75146 
1 1 1   10  -13    6 o  729.492   17.238  6111.97  288.272  6460.88  406.328  5758.38  409.041  748.988   23.695  706.816   25.285 42.17236 34.65202 
1 1 1   10  -13    7 o  807.888   26.801  7525.85  495.684   0.0000   0.0000  7525.85  495.684  ?   ?   807.888   26.801 0.000000 26.80129 
1 1 1   10  -13    8 o  585.130   14.101  3929.77  189.153  3968.04  266.287  3890.79  268.734  587.251   19.808  581.457   20.191 5.794373 28.28539 
1 1 1   10  -13    9 o  561.841   13.550  3622.88  174.523  3483.80  245.665  3764.60  247.977  550.230   19.507  572.064   18.935 -21.83472 27.18555 
1 1 1   10  -13   10 o  721.618   17.004  5981.15  281.289  6315.61  396.748  5643.11  398.865  740.469   23.402  699.663   24.908 40.80621 34.17667 
1 1 1   10  -13   11 o  274.891   11.574  868.537   72.775   0.0000   0.0000  868.537   72.775  ?   ?   274.891   11.574 0.000000 11.57435 
1 1 1   10  -13   12 o  971.131   31.799 10905.37  706.971   0.0000   0.0000 10905.37  706.971  ?   ?   971.131   31.799 0.000000 31.79880 
1 1 1   10  -13   13 o  764.097   17.828  6709.31  312.288  6784.87  440.762  6633.14  442.529  767.022   25.101  758.314   25.492 8.707458 35.77565 
1 1 1   10  -13   14 o  295.381   8.3921  1001.49   56.769  1073.54   79.634  927.043   80.950  305.656   11.385  283.929   12.467 21.72757 16.88331 
1 1 1   10  -13   15 o  279.749   8.0955  898.324   51.862  899.644   72.655  896.953   74.053  279.760   11.352  279.324   11.590 0.4360352 16.22355 
1 1 1   10  -13   16 o  553.857   13.362  3522.49  169.655  3503.56  239.121  3541.68  240.744  551.542   18.940  554.534   18.966 -2.992615 26.80354 
1 1 1   10  -13   17 o  487.023   11.969  2723.10  133.632  2611.89  188.162  2836.27  189.816  476.253   17.263  496.386   16.704 -20.13266 24.02182 
1 1 1   10  -13   18 o  852.687   19.787  8375.25  386.785  8651.14  546.207  8097.76  547.791  864.174   27.607  835.715   28.635 28.45935 39.77562 
1 1 1   10  -13   19 o  580.965   13.925  3879.77  185.452  3851.60  261.542  3908.25  263.003  577.685   19.778  581.929   19.743 -4.244385 27.94614 
1 1 1   10  -13   20 o  397.737   14.457  1822.23  131.599  1822.23  131.599   0.0000   0.0000  397.737   14.457  ?   ?  0.000000 14.45710 
1 1 1   10  -13   21 o  417.392   15.017  2008.72  143.456  2008.72  143.456   0.0000   0.0000  417.392   15.017  ?   ?  0.000000 15.01699 
1 1 1   10  -13   22 o  236.063   7.3651  640.193   39.809  630.834   55.781  649.907   56.829  234.062   10.422  237.577   10.460 -3.514938 14.76581 
1 1 1   10  -13   23 o  130.755   6.0222  196.583   18.003  206.368   25.244  186.456   25.682  133.798   8.2706  127.095   8.8703 6.702477 12.12788 
1 1 1   10  -13   24 o  111.271   5.8929  142.473   14.978  148.526   21.036  136.248   21.332  113.421   8.1446  108.554   8.6433 4.866798 11.87608 
1 1 1   10  -13   25 o   80.998   5.9055   75.696   10.890   71.115   15.122   80.631   15.696   78.197   8.5763   83.354   8.3255 -5.156990 11.95270 
1 1 1   10  -13   26 o  140.158   8.8483  226.798   28.285   0.0000   0.0000  226.798   28.285  ?   ?   140.158   8.8483 0.000000 8.848269 
1 1 1   10  -13   27 o  178.854   9.4506  369.217   38.611   0.0000   0.0000  369.217   38.611  ?   ?   178.854   9.4506 0.000000 9.450628 
1 1 1   10  -13   28 o  450.787   11.351  2346.45  117.206  2313.48  165.132  2379.93  166.383  445.922   16.181  452.334   16.071 -6.411774 22.80540 
1 1 1   10  -13   29 o  192.992   9.5379  430.280   42.067  430.280   42.067   0.0000   0.0000  192.992   9.5379  ?   ?  0.000000 9.537867 
1 1 1   10  -13   30 o  118.552   5.9999  161.902   16.253  150.532   22.621  174.035   23.368  113.976   8.7240  122.648   8.3611 -8.672722 12.08371 
1 1 1   10  -13   31 o   22.446   8.9499   2.9122   6.9297   0.0000   0.0000   2.9122   6.9297  ?   ?    22.446   8.9499 0.000000 8.949941 
1 1 1   10  -13   32 o  180.493   6.6631  375.325   27.523  377.527   38.417  373.004   39.450  180.587   9.3112  179.439   9.6255 1.148666 13.39210 
1 1 1   10  -13   33 o  328.761   9.0511  1249.23   68.150  1227.01   95.773  1272.01   96.995  324.439   12.903  330.374   12.831 -5.935120 18.19674 
1 1 1   10  -13   34 o  174.865   9.3047  354.531   37.165  354.531   37.165   0.0000   0.0000  174.865   9.3047  ?   ?  0.000000 9.304748 
1 1 1   10  -13   35 o  144.900   6.3887  242.239   21.170  225.658   29.138  260.775   30.808  139.354   9.1721  149.882   9.0080 -10.52794 12.85577 
1 1 1   10  -13   36 o  100.858   6.2081  117.614   14.284   93.123   19.121  148.541   21.487   89.130   9.5046  113.031   8.3514 -23.90102 12.65239 
1 1 1   10  -13   37 f  347.571   9.4632  1403.69   75.332  1179.44  105.237  1639.36  107.882  315.637   14.583  373.697   12.611 -58.06009 19.27992 
1 1 1   10  -13   38 o   91.990   10.177   99.881   21.102   0.0000   0.0000   99.881   21.102  ?   ?    91.990   10.177 0.000000 10.17677 
1 1 1   10  -13   39 o  108.648   10.334  139.560   25.430   0.0000   0.0000  139.560   25.430  ?   ?   108.648   10.334 0.000000 10.33421 
1 1 1   10  -13   40 o  235.827   7.7161  648.317   41.659  623.821   57.735  674.921   60.169  229.345   11.013  238.558   11.032 -9.213486 15.58846 
1 1 1   10  -13   41 o  119.329   7.1905  166.594   19.579  149.038   28.105  183.148   27.290  111.252   11.171  124.148   9.6649 -12.89667 14.77154 
1 1 1   10  -13   42 o   27.756   11.343   4.1428   11.440   14.131   20.406  -0.4357   13.816   39.600   15.492   27.496   11.905 12.10446 19.53790 
1 1 1   10  -13   43 o   84.108   8.1690   84.391   15.553   72.983   24.207   92.411   20.296   75.074   14.591   87.047   10.375 -11.97261 17.90363 
1 1 1   10  -13   44 f   43.145   11.937   23.813   12.206   26.899   20.656   22.158   15.131   46.023   15.998   41.925   13.691 4.097946 21.05683 
1 1 1   10  -13   45 o   25.976   12.115 -12.4658   17.699 -12.4658   17.699   0.0000   0.0000   25.976   12.115  ?   ?  0.000000 12.11489 
1 1 1   10  -13   46 o   46.256   11.784   28.174   12.529   43.762   20.305   18.590   15.922   55.722   15.389   38.754   13.989 16.96833 20.79698 
1 1 1   10  -13   47 o   70.787   8.1832   61.467   13.035   48.676   18.323   74.574   18.548   59.508   13.713   76.229   10.926 -16.72093 17.53349 
1 1 1   10  -13   48 o   27.347   11.672   3.1148   12.922   0.0000   0.0000   3.1148   12.922  ?   ?    27.347   11.672 0.000000 11.67183 
1 1 1   10  -13   50 o   68.093   7.9590   58.071   12.190   62.989   16.015   51.296   18.796   68.957   10.458   58.859   14.113 10.09759 17.56546 
1 1 1   10  -12    0 o  931.429   21.552  9975.47  460.197  9822.77  649.901 10129.03  651.737  922.266   30.782  936.636   30.393 -14.36963 43.25850 
1 1 1   10  -12    1 o  1465.34   33.285 24791.27  1118.11 24121.58  1580.14 25462.85  1582.36  1439.07   47.965  1479.18   46.723 -40.10852 66.96001 
1 1 1   10  -12    2 o  301.735   8.7686  1044.96   60.589  1020.14   84.716  1070.95   86.689  297.923   12.431  305.265   12.413 -7.342377 17.56793 
1 1 1   10  -12    3 f  104.387   8.6594  125.817   20.536  125.817   20.536   0.0000   0.0000  104.387   8.6594  ?   ?  0.000000 8.659401 
1 1 1   10  -12    4 o  551.268   19.017  3495.35  239.962  3495.35  239.962   0.0000   0.0000  551.268   19.017  ?   ?  0.000000 19.01654 
1 1 1   10  -12    5 o  273.218   11.474  857.842   71.704  857.842   71.704   0.0000   0.0000  273.218   11.474  ?   ?  0.000000 11.47362 
1 1 1   10  -12    7 o  428.085   10.994  2103.51  107.805  2177.01  151.346  2027.81  153.596  435.228   15.192  419.969   15.983 15.25845 22.05128 
1 1 1   10  -12    8 o  113.105   6.1080  147.095   15.778  166.392   21.765  125.722   22.906  120.199   7.9435  104.250   9.6959 15.94907 12.53434 
1 1 1   10  -12    9 o  399.370   10.360  1830.68   94.773  1779.94  132.971  1883.06  135.113  393.513   14.766  404.780   14.584 -11.26733 20.75446 
1 1 1   10  -12   10 o  589.758   14.140  3992.00  191.165  3911.37  269.281  4073.92  271.430  583.027   20.178  595.060   19.926 -12.03369 28.35788 
1 1 1   10  -12   11 o  164.444   6.4697  310.529   24.342  318.999   33.788  301.389   35.099  166.544   8.8820  161.827   9.5029 4.716949 13.00751 
1 1 1   10  -12   12 o  375.484   14.078  1620.55  120.969   0.0000   0.0000  1620.55  120.969  ?   ?   375.484   14.078 0.000000 14.07846 
1 1 1   10  -12   13 o  645.103   21.773  4792.08  321.533   0.0000   0.0000  4792.08  321.533  ?   ?   645.103   21.773 0.000000 21.77307 
1 1 1   10  -12   14 o  574.791   19.668  3802.65  258.776   0.0000   0.0000  3802.65  258.776  ?   ?   574.791   19.668 0.000000 19.66776 
1 1 1   10  -12   15 o  218.495   7.1080  548.015   35.556  521.349   49.650  576.088   50.942  212.936   10.201  223.875   9.9508 -10.93973 14.25046 
1 1 1   10  -12   16 o  426.407   10.822  2087.61  105.702  2142.04  148.729  2032.06  150.255  431.598   15.055  420.305   15.621 11.29251 21.69523 
1 1 1   10  -12   17 o  392.050   10.137  1764.74   91.034  1771.89  127.994  1757.42  129.502  392.525   14.248  390.896   14.477 1.628845 20.31180 
1 1 1   10  -12   18 o  441.448   11.117  2238.15  112.419  2314.31  158.221  2160.49  159.758  448.498   15.412  433.241   16.114 15.25632 22.29723 
1 1 1   10  -12   19 o  472.925   11.732  2568.01  127.188  2653.88  179.129  2480.72  180.622  480.110   16.299  464.071   17.007 16.03842 23.55594 
1 1 1   10  -12   20 o  333.572   9.0317  1277.85   69.002  1305.78   96.983  1249.22   98.194  336.899   12.579  329.467   13.027 7.432037 18.10896 
1 1 1   10  -12   21 o  110.729   5.8816  141.018   14.876  145.130   20.833  136.739   21.250  112.163   8.1578  108.815   8.5882 3.348030 11.84510 
1 1 1   10  -12   22 o  258.200   10.848  767.374   64.065  767.374   64.065   0.0000   0.0000  258.200   10.848  ?   ?  0.000000 10.84765 
1 1 1   10  -12   23 o  223.898   10.063  577.200   51.517  577.200   51.517   0.0000   0.0000  223.898   10.063  ?   ?  0.000000 10.06260 
1 1 1   10  -12   24 o  323.890   8.8886  1206.09   65.935  1287.57   92.740  1122.80   93.761  334.233   12.124  311.929   13.141 22.30386 17.87970 
1 1 1   10  -12   25 o  284.929   8.2063  933.429   53.546  1017.02   75.273  847.800   76.186  297.057   11.073  271.003   12.295 26.05441 16.54637 
1 1 1   10  -12   26 o  311.717   8.6655  1117.83   61.863  1126.38   86.925  1109.05   88.060  312.359   12.163  309.895   12.421 2.463867 17.38394 
1 1 1   10  -12   27 o  425.355   15.476  2098.27  150.660   0.0000   0.0000  2098.27  150.660  ?   ?   425.355   15.476 0.000000 15.47650 
1 1 1   10  -12   29 o  404.444   10.458  1887.47   96.884  1968.11  136.441  1805.46  137.596  411.755   14.477  394.076   15.260 17.67856 21.03449 
1 1 1   10  -12   30 o  253.908   7.7044  742.431   44.793  771.524   62.805  712.312   63.904  258.300   10.629  248.037   11.268 10.26346 15.49024 
1 1 1   10  -12   31 o  274.347   11.564  872.515   72.563   0.0000   0.0000  872.515   72.563  ?   ?   274.347   11.564 0.000000 11.56353 
1 1 1   10  -12   32 o  126.686   6.0891  184.933   17.632  195.249   24.522  173.889   25.371  129.898   8.2779  122.430   9.1049 7.467873 12.30546 
1 1 1   10  -12   33 f  305.697   8.6418  1079.11   60.500  1098.52   84.922  1059.09   86.214  307.363   12.076  301.637   12.495 5.726746 17.37663 
1 1 1   10  -12   34 o   92.479   6.0267   98.785   12.707  112.528   17.613   83.867   18.351   98.481   7.8670   84.630   9.6297 13.85050 12.43467 
1 1 1   10  -12   35 o  148.038   8.8740  254.199   29.977  254.199   29.977   0.0000   0.0000  148.038   8.8740  ?   ?  0.000000 8.873976 
1 1 1   10  -12   36 o  239.212   10.652  666.218   58.266  666.218   58.266   0.0000   0.0000  239.212   10.652  ?   ?  0.000000 10.65175 
1 1 1   10  -12   37 o  214.145   7.2974  530.044   35.772  539.022   50.083  520.694   51.111  215.111   10.185  211.278   10.586 3.832886 14.69029 
1 1 1   10  -12   38 o  226.877   7.5516  596.125   39.222  595.140   54.365  597.196   56.641  225.596   10.541  225.799   10.975 -0.2030640 15.21747 
1 1 1   10  -12   39 f   24.358   10.712  -2.7628   11.567   0.0000   0.0000  -2.7628   11.567  ?   ?    24.358   10.712 0.000000 10.71215 
1 1 1   10  -12   40 o  176.766   10.320  368.674   41.639   0.0000   0.0000  368.674   41.639  ?   ?   176.766   10.320 0.000000 10.32045 
1 1 1   10  -12   41 o   42.948   9.3693   22.512   8.9644   20.287   11.854   25.483   13.700   40.741   11.931   45.341   12.685 -4.600742 17.41434 
1 1 1   10  -12   42 o  184.753   7.4043  399.851   31.296  393.078   44.839  406.286   43.703  180.962   10.858  184.339   10.384 -3.377472 15.02425 
1 1 1   10  -12   43 o   62.151   10.015   47.269   13.784   56.886   22.114   41.157   17.628   66.095   14.946   56.530   13.739 9.565044 20.30159 
1 1 1   10  -12   44 o   34.080   11.510   13.669   10.673   17.900   16.282   10.480   14.133   39.363   14.155   33.519   12.954 5.844131 19.18766 
1 1 1   10  -12   45 o   75.781   8.7313   69.788   14.892   82.704   23.054   60.540   19.507   80.025   13.013   68.296   12.933 11.72898 18.34693 
1 1 1   10  -12   46 o   91.145   12.445  107.492   25.324  107.492   25.324   0.0000   0.0000   91.145   12.445  ?   ?  0.000000 12.44468 
1 1 1   10  -12   47 o   42.413   10.747   23.452   10.461   9.8321   15.145   35.875   14.465   32.831   13.184   51.792   12.356 -18.96157 18.06883 
1 1 1   10  -12   48 o   72.293   7.7153   63.841   12.589   42.167   16.564   93.479   19.370   55.349   13.234   85.924   10.022 -30.57499 16.60047 
1 1 1   10  -12   49 o   58.175   13.711   48.198   17.985   0.0000   0.0000   48.198   17.985  ?   ?    58.175   13.711 0.000000 13.71139 
1 1 1   10  -12   50 o   81.580   12.006   90.930   21.782   0.0000   0.0000   90.930   21.782  ?   ?    81.580   12.006 0.000000 12.00582 
1 1 1   10  -12   51 o   26.398   10.106   7.4241   8.5449   9.3100   10.976   4.5223   13.615   29.205   11.380   27.937   11.954 1.267504 16.50428 
1 1 1   10  -11    0 o  843.896   19.681  8182.78  380.750  8130.81  537.705  8235.05  539.220  839.717   27.972  845.106   27.871 -5.389587 39.48670 
1 1 1   10  -11    1 o  261.799   8.1853  786.699   49.065  823.786   68.811  748.342   69.979  267.746   11.236  255.121   11.999 12.62570 16.43824 
1 1 1   10  -11    2 o  418.847   15.405  2016.45  147.664  2016.45  147.664   0.0000   0.0000  418.847   15.405  ?   ?  0.000000 15.40497 
1 1 1   10  -11    3 o  365.772   9.8757  1535.53   82.733  1444.60  116.112  1629.31  117.914  354.503   14.317  376.563   13.682 -22.06042 19.80340 
1 1 1   10  -11    4 o  745.162   17.539  6376.33  299.603  6461.42  422.669  6290.40  424.745  749.046   24.648  738.990   25.109 10.05579 35.18480 
1 1 1   10  -11    5 o  750.758   25.095  6492.18  431.291   0.0000   0.0000  6492.18  431.291  ?   ?   750.758   25.095 0.000000 25.09472 
1 1 1   10  -11    6 o  432.463   15.609  2149.66  154.493  2149.66  154.493   0.0000   0.0000  432.463   15.609  ?   ?  0.000000 15.60891 
1 1 1   10  -11    7 o  490.691   17.223  2768.21  193.433  2768.21  193.433   0.0000   0.0000  490.691   17.223  ?   ?  0.000000 17.22255 
1 1 1   10  -11    8 f  1148.81   37.309 15272.04  981.275 15272.04  981.275   0.0000   0.0000  1148.81   37.309  ?   ?  0.000000 37.30939 
1 1 1   10  -11    9 o  321.292   8.9329  1184.73   65.731  1152.40   92.005  1218.43   93.940  316.667   12.700  325.634   12.608 -8.966705 17.89526 
1 1 1   10  -11   10 o  152.139   6.3650  265.840   22.150  262.784   30.628  269.191   32.072  151.116   8.8803  152.932   9.1904 -1.816498 12.77981 
1 1 1   10  -11   11 o  365.364   9.7320  1532.11   81.441  1615.55  114.363  1446.27  116.003  374.978   13.325  354.696   14.296 20.28253 19.54297 
1 1 1   10  -11   12 o  548.334   13.266  3450.33  166.754  3358.96  234.877  3543.19  236.786  540.368   18.990  555.043   18.636 -14.67529 26.60668 
1 1 1   10  -11   13 o  1555.78   35.415 27980.21  1263.08 29007.51  1785.32 26950.74  1787.21  1577.03   49.444  1518.98   51.398 58.04968 71.31961 
1 1 1   10  -11   14 o  797.346   26.382  7331.17  481.570   0.0000   0.0000  7331.17  481.570  ?   ?   797.346   26.382 0.000000 26.38223 
1 1 1   10  -11   15 o  1037.15   33.848 12448.77  803.690   0.0000   0.0000 12448.77  803.690  ?   ?   1037.15   33.848 0.000000 33.84763 
1 1 1   10  -11   16 o  477.958   11.829  2621.41  129.611  2666.18  182.538  2575.89  184.068  481.481   16.562  473.206   16.996 8.274841 23.73097 
1 1 1   10  -11   17 o  438.417   11.025  2206.87  110.715  2147.84  155.761  2267.15  157.400  432.127   15.750  444.007   15.487 -11.87991 22.08890 
1 1 1   10  -11   18 o  810.289   18.827  7551.60  349.713  7679.16  493.731  7423.16  495.412  815.326   26.451  801.475   27.002 13.85101 37.79879 
1 1 1   10  -11   19 o  449.850   11.235  2322.75  115.860  2277.68  163.074  2368.68  164.638  444.865   16.016  453.693   15.854 -8.828522 22.53607 
1 1 1   10  -11   20 o  810.430   18.792  7561.73  349.130  7359.23  492.877  7765.65  494.616  797.188   27.009  819.121   26.375 -21.93286 37.75054 
1 1 1   10  -11   21 o  1049.96   24.094 12745.62  579.948 12505.16  819.366 12987.03  820.976  1034.76   34.590  1054.87   33.994 -20.10205 48.49787 
1 1 1   10  -11   22 o  300.991   8.4362  1040.58   58.153  1029.78   81.641  1051.70   82.853  299.115   11.930  302.281   11.980 -3.166687 16.90708 
1 1 1   10  -11   23 o  290.511   11.628  971.757   77.286  971.757   77.286   0.0000   0.0000  290.511   11.628  ?   ?  0.000000 11.62838 
1 1 1   10  -11   24 o  191.179   9.3820  420.893   40.993  420.893   40.993   0.0000   0.0000  191.179   9.3820  ?   ?  0.000000 9.381989 
1 1 1   10  -11   25 o  311.288   8.6501  1114.08   61.668  1128.62   86.614  1099.12   87.823  312.863   12.099  308.690   12.436 4.172882 17.35052 
1 1 1   10  -11   26 o  173.407   6.4962  345.663   25.778  338.779   35.975  352.927   36.957  171.420   9.1882  174.967   9.2467 -3.546539 13.03552 
1 1 1   10  -11   27 o   26.615   9.2858   7.2310   6.9622   7.2310   6.9622   0.0000   0.0000   26.615   9.2858  ?   ?  0.000000 9.285828 
1 1 1   10  -11   28 o  390.721   14.515  1769.17  129.788   0.0000   0.0000  1769.17  129.788  ?   ?   390.721   14.515 0.000000 14.51526 
1 1 1   10  -11   29 f  317.500   12.584  1166.69   91.414   0.0000   0.0000  1166.69   91.414  ?   ?   317.500   12.584 0.000000 12.58434 
1 1 1   10  -11   30 o  183.528   9.5477  389.188   40.032   0.0000   0.0000  389.188   40.032  ?   ?   183.528   9.5477 0.000000 9.547698 
1 1 1   10  -11   31 o  265.239   7.9069  810.508   48.024  821.490   67.294  799.112   68.555  266.392   11.043  262.644   11.413 3.747742 15.88146 
1 1 1   10  -11   32 o  305.453   8.6140  1076.35   60.258  1085.96   84.539  1066.43   85.912  305.869   12.080  303.002   12.394 2.866821 17.30773 
1 1 1   10  -11   33 o  265.671   7.9485  814.062   48.355  839.500   67.749  787.646   69.037  269.034   11.008  260.411   11.593 8.623260 15.98711 
1 1 1   10  -11   34 o  150.078   6.3404  259.591   21.765  245.374   30.189  274.978   31.408  145.476   9.0977  154.064   8.9311 -8.587845 12.74881 
1 1 1   10  -11   35 o  156.476   6.4759  282.328   23.180  282.574   31.959  282.055   33.670  156.120   8.9673  155.875   9.4672 0.2448120 13.03998 
1 1 1   10  -11   36 o  216.392   10.257  544.395   50.738  544.395   50.738   0.0000   0.0000  216.392   10.257  ?   ?  0.000000 10.25736 
1 1 1   10  -11   37 o  248.167   10.911  718.183   61.921  718.183   61.921   0.0000   0.0000  248.167   10.911  ?   ?  0.000000 10.91084 
1 1 1   10  -11   38 o  155.782   6.6271  280.509   23.613  265.802   32.941  296.054   33.866  150.949   9.5686  159.411   9.3075 -8.462524 13.34874 
1 1 1   10  -11   39 o  144.913   6.6919  243.172   22.171  198.570   29.850  298.051   33.111  130.049   10.091  159.812   9.0750 -29.76332 13.57178 
1 1 1   10  -11   40 o  182.331   10.397  391.563   43.277   0.0000   0.0000  391.563   43.277  ?   ?   182.331   10.397 0.000000 10.39690 
1 1 1   10  -11   41 o  147.623   10.105  258.172   33.992   0.0000   0.0000  258.172   33.992  ?   ?   147.623   10.105 0.000000 10.10521 
1 1 1   10  -11   42 o  105.574   6.6584  130.226   16.033  114.359   21.213  151.365   24.485   97.907   9.5734  112.761   9.5619 -14.85382 13.53073 
1 1 1   10  -11   43 o   95.453   7.9455  107.919   17.229  119.718   26.373   99.134   22.756   98.687   11.897   90.010   11.275 8.676582 16.39091 
1 1 1   10  -11   44 o  126.369   7.2872  188.539   21.021  178.311   30.743  197.521   28.808  120.489   11.260  127.801   9.9104 -7.312523 15.00040 
1 1 1   10  -11   45 o   81.860   7.9806   80.410   14.786   98.476   21.273   63.524   20.567   89.221   10.608   69.955   13.311 19.26553 17.02105 
1 1 1   10  -11   46 o   39.736   11.821   20.378   11.562   10.300   19.018   26.288   14.562   35.646   14.603   44.550   13.270 -8.903854 19.73200 
1 1 1   10  -11   47 o  106.397   10.107  141.542   24.356  141.542   24.356   0.0000   0.0000  106.397   10.107  ?   ?  0.000000 10.10706 
1 1 1   10  -11   48 o   59.873   11.340   46.868   14.995   46.868   14.995   0.0000   0.0000   59.873   11.340  ?   ?  0.000000 11.34011 
1 1 1   10  -11   49 o   53.344   9.0273   36.126   10.646   35.648   13.892   36.807   16.570   51.157   12.046   50.775   13.854 0.3823395 18.35859 
1 1 1   10  -11   50 o   35.892   13.385   16.825   14.764   0.0000   0.0000   16.825   14.764  ?   ?    35.892   13.385 0.000000 13.38471 
1 1 1   10  -11   51 o   27.475   11.787   3.9232   13.304   0.0000   0.0000   3.9232   13.304  ?   ?    27.475   11.787 0.000000 11.78724 
1 1 1   10  -10    0 o  345.519   9.6326  1370.22   76.224  1340.65  107.163  1400.49  108.441  341.532   13.715  349.092   13.576 -7.559814 19.29820 
1 1 1   10  -10    1 o  473.632   16.976  2578.98  184.024  2578.98  184.024   0.0000   0.0000  473.632   16.976  ?   ?  0.000000 16.97607 
1 1 1   10  -10    2 o  719.089   17.027  5937.22  280.682  6059.97  396.292  5813.66  397.599  725.495   23.860  710.503   24.447 14.99243 34.16091 
1 1 1   10  -10    3 o  120.961   6.3819  168.217   17.634  140.579   24.556  197.648   25.340  110.278   9.8157  131.012   8.4826 -20.73390 12.97317 
1 1 1   10  -10    4 o  503.941   17.878  2920.24  206.209   0.0000   0.0000  2920.24  206.209  ?   ?   503.941   17.878 0.000000 17.87790 
1 1 1   10  -10    5 o  1493.04   33.949 25733.55  1161.98 25869.05  1642.31 25597.73  1644.26  1490.91   48.114  1482.92   48.433 7.995361 68.26921 
1 1 1   10  -10    6 o  490.870   12.260  2764.45  137.956  2846.38  194.236  2681.05  195.975  497.582   17.053  482.837   17.735 14.74426 24.60399 
1 1 1   10  -10    7 o  686.839   23.016  5431.26  361.879  5431.26  361.879   0.0000   0.0000  686.839   23.016  ?   ?  0.000000 23.01562 
1 1 1   10  -10    8 f  717.287   23.917  5924.94  392.722  5924.94  392.722   0.0000   0.0000  717.287   23.917  ?   ?  0.000000 23.91666 
1 1 1   10  -10    9 o  828.410   27.296  7911.00  517.660  7911.00  517.660   0.0000   0.0000  828.410   27.296  ?   ?  0.000000 27.29566 
1 1 1   10  -10   10 o  669.377   15.808  5143.77  242.579  4970.98  341.991  5318.74  344.137  657.106   22.737  679.808   22.112 -22.70209 31.71603 
1 1 1   10  -10   11 o  171.511   6.5679  337.757   25.776  326.203   35.779  350.225   37.166  168.396   9.3044  174.503   9.3245 -6.107315 13.17265 
1 1 1   10  -10   12 o  341.966   9.2878  1342.12   72.743  1408.07  102.118  1274.17  103.648  350.082   12.746  332.940   13.609 17.14145 18.64518 
1 1 1   10  -10   13 o  872.693   20.108  8752.30  402.275  8396.54  567.932  9110.50  569.879  853.076   29.083  888.854   28.002 -35.77789 40.37297 
1 1 1   10  -10   14 o  302.840   8.5226  1052.56   59.109  1035.69   82.818  1070.08   84.389  300.207   12.058  305.157   12.087 -4.950470 17.07352 
1 1 1   10  -10   15 o   99.280   8.4294  113.847   19.004   0.0000   0.0000  113.847   19.004  ?   ?    99.280   8.4294 0.000000 8.429371 
1 1 1   10  -10   16 o  513.639   17.874  3034.83  210.145   0.0000   0.0000  3034.83  210.145  ?   ?   513.639   17.874 0.000000 17.87412 
1 1 1   10  -10   17 o  692.134   16.313  5502.59  258.840  5757.75  365.245  5245.15  366.870  706.963   22.566  674.538   23.762 32.42456 32.76952 
1 1 1   10  -10   18 o  760.115   17.692  6640.63  308.285  6480.98  435.120  6801.56  436.847  749.427   25.363  767.860   24.850 -18.43335 35.50785 
1 1 1   10  -10   19 o  168.909   6.4123  327.624   24.784  321.692   34.582  333.887   35.538  167.216   9.0551  170.360   9.1332 -3.143753 12.86122 
1 1 1   10  -10   20 o  417.760   10.628  2004.22  101.704  1998.28  143.016  2010.30  144.661  416.750   14.994  417.989   15.122 -1.238892 21.29536 
1 1 1   10  -10   21 o  308.340   8.5717  1091.63   60.530  1094.52   84.912  1088.65   86.310  308.492   12.030  307.641   12.263 0.8511963 17.17835 
1 1 1   10  -10   22 o  462.551   11.509  2457.47  122.036  2474.86  171.828  2439.76  173.354  463.437   16.198  460.094   16.462 3.342499 23.09527 
1 1 1   10  -10   23 o  388.303   10.086  1732.79   89.702  1817.10  126.189  1646.67  127.537  397.185   13.880  377.955   14.748 19.23016 20.25249 
1 1 1   10  -10   24 o  423.253   15.191  2066.95  147.158  2066.95  147.158   0.0000   0.0000  423.253   15.191  ?   ?  0.000000 15.19109 
1 1 1   10  -10   25 o  223.761   10.059  576.657   51.465  576.657   51.465   0.0000   0.0000  223.761   10.059  ?   ?  0.000000 10.05859 
1 1 1   10  -10   26 o  447.335   15.922  2315.42  163.020  2315.42  163.020   0.0000   0.0000  447.335   15.922  ?   ?  0.000000 15.92213 
1 1 1   10  -10   27 o   64.876   5.9646   48.714   8.7716   42.238   11.863   56.526   13.029   59.971   8.8983   69.643   8.3255 -9.671967 12.18582 
1 1 1   10  -10   28 o  374.263   9.8370  1613.36   84.326  1626.43  118.600  1600.00  119.922  374.896   13.823  371.762   14.097 3.133423 19.74363 
1 1 1   10  -10   29 f  397.454   14.722  1832.21  133.907   0.0000   0.0000  1832.21  133.907  ?   ?   397.454   14.722 0.000000 14.72207 
1 1 1   10  -10   30 o  493.882   17.545  2846.60  198.330   0.0000   0.0000  2846.60  198.330  ?   ?   493.882   17.545 0.000000 17.54510 
1 1 1   10  -10   31 o  300.353   8.5042  1039.64   58.496  1041.76   82.034  1037.44   83.437  299.874   11.957  299.188   12.191 0.6855164 17.07579 
1 1 1   10  -10   32 f  236.475   7.4456  644.185   40.313  645.819   56.373  642.474   57.672  236.209   10.436  235.535   10.709 0.6742706 14.95317 
1 1 1   10  -10   33 o   71.658   6.2757   59.493   10.205   55.721   13.571   64.401   15.481   68.962   8.7836   74.127   9.3153 -5.164932 12.80340 
1 1 1   10  -10   34 f  207.115   7.0207  494.424   33.286  436.413   46.360  556.150   47.821  193.900   10.468  219.177   9.5405 -25.27696 14.16367 
1 1 1   10  -10   35 o  323.735   8.9664  1211.60   66.480  1129.15   93.085  1297.44   94.977  311.020   13.085  333.715   12.437 -22.69547 18.05216 
1 1 1   10  -10   36 o   68.523   6.9715   54.655   10.799   46.059   15.327   63.128   15.217   62.055   11.186   73.304   9.2617 -11.24970 14.52227 
1 1 1   10  -10   37 o   45.828   10.878   25.393   11.257   25.393   11.257   0.0000   0.0000   45.828   10.878  ?   ?  0.000000 10.87837 
1 1 1   10  -10   38 o  146.851   9.2135  251.087   30.861  251.087   30.861   0.0000   0.0000  146.851   9.2135  ?   ?  0.000000 9.213523 
1 1 1   10  -10   39 o  259.356   7.9764  780.101   47.368  762.507   66.211  798.546   67.794  254.891   11.360  260.853   11.364 -5.962296 16.06826 
1 1 1   10  -10   40 o  172.878   6.9339  346.577   27.424  320.134   37.458  377.125   40.261  165.129   9.9413  179.317   9.8316 -14.18782 13.98178 
1 1 1   10  -10   41 o  179.637   10.369  381.590   42.517   0.0000   0.0000  381.590   42.517  ?   ?   179.637   10.369 0.000000 10.36857 
1 1 1   10  -10   42 o  166.935   10.284  331.693   39.163   0.0000   0.0000  331.693   39.163  ?   ?   166.935   10.284 0.000000 10.28355 
1 1 1   10  -10   43 o   78.422   6.9445   72.383   12.356   75.591   16.025   67.681   19.402   79.489   8.9498   74.025   11.831 5.463097 14.83510 
1 1 1   10  -10   44 o   55.425   10.231   37.984   12.521   37.984   12.521   0.0000   0.0000   55.425   10.231  ?   ?  0.000000 10.23103 
1 1 1   10  -10   45 o   26.633   10.764   4.6382   10.167 -13.0112   18.419   12.372   12.193   26.664   12.410   33.638   12.228 -6.973742 17.42237 
1 1 1   10  -10   46 o  105.192   7.4178  132.134   17.773  104.418   26.138  155.967   24.239   89.771   13.086  112.961   9.4466 -23.19016 16.13941 
1 1 1   10  -10   47 o   56.564   13.016   42.852   16.527   42.852   16.527   0.0000   0.0000   56.564   13.016  ?   ?  0.000000 13.01588 
1 1 1   10  -10   48 o   39.528   12.181   20.640   12.126   20.640   12.126   0.0000   0.0000   39.528   12.181  ?   ?  0.000000 12.18066 
1 1 1   10  -10   49 o   63.194   13.007   54.690   18.215   0.0000   0.0000   54.690   18.215  ?   ?    63.194   13.007 0.000000 13.00745 
1 1 1   10  -10   50 o   24.727   9.7454   5.5299   8.1269   16.456   10.373 -11.8355   13.077   35.133   11.326   21.163   10.037 13.97008 15.13284 
1 1 1   10  -10   51 o   43.801   14.724   28.904   17.465   0.0000   0.0000   28.904   17.465  ?   ?    43.801   14.724 0.000000 14.72402 
1 1 1   10   -9    0 o  630.388   21.542  4572.79  310.856  4572.79  310.856   0.0000   0.0000  630.388   21.542  ?   ?  0.000000 21.54226 
1 1 1   10   -9    1 o  1048.06   24.126 12635.08  579.666 12826.58  819.191 12443.04  820.353  1053.60   33.961  1037.57   34.537 16.03088 48.43708 
1 1 1   10   -9    2 o  588.493   14.306  3974.76  192.999  3959.45  272.433  3990.19  273.454  586.629   20.289  588.906   20.286 -2.276184 28.69025 
1 1 1   10   -9    3 o  1320.41   42.962 20244.90  1298.71   0.0000   0.0000 20244.90  1298.71  ?   ?   1320.41   42.962 0.000000 42.96173 
1 1 1   10   -9    4 o  407.500   10.692  1906.15   99.794  1835.67  140.491  1977.92  141.777  399.575   15.366  414.824   14.933 -15.24872 21.42695 
1 1 1   10   -9    5 f  470.209   11.897  2538.35  128.136  2578.21  180.484  2497.85  181.947  473.525   16.652  466.041   17.059 7.483887 23.83926 
1 1 1   10   -9    6 o  1035.11   23.824 12330.07  565.335 12629.79  798.651 12029.06  800.361  1045.12   33.377  1019.69   34.288 25.42975 47.85067 
1 1 1   10   -9    7 o  1027.49   23.628 12148.42  556.543 12277.27  786.188 12018.98  787.955  1030.42   33.326  1019.40   33.764 11.02563 47.44101 
1 1 1   10   -9    8 o  933.990   30.610 10074.27  654.511 10074.27  654.511   0.0000   0.0000  933.990   30.610  ?   ?  0.000000 30.60996 
1 1 1   10   -9    9 o  500.536   17.505  2881.15  200.557  2881.15  200.557   0.0000   0.0000  500.536   17.505  ?   ?  0.000000 17.50544 
1 1 1   10   -9   10 o  473.574   16.713  2578.57  181.160  2578.57  181.160   0.0000   0.0000  473.574   16.713  ?   ?  0.000000 16.71303 
1 1 1   10   -9   11 o  2079.47   47.167 50275.61  2248.46 48903.77  3178.72 51649.31  3180.90  2034.19   68.262  2092.25   66.403 -58.06702 95.23144 
1 1 1   10   -9   12 o  1184.06   26.993 16143.76  732.688 16044.17  1035.22 16243.72  1037.14  1177.04   38.417  1184.40   38.248 -7.357666 54.21075 
1 1 1   10   -9   13 o  400.254   10.357  1838.76   94.953  1836.44  133.463  1841.14  135.120  399.737   14.589  400.237   14.752 -0.5008850 20.74727 
1 1 1   10   -9   14 o  456.453   11.445  2391.65  119.667  2417.33  168.396  2365.45  170.086  458.577   16.043  453.595   16.384 4.981781 22.93064 
1 1 1   10   -9   15 o  539.876   13.097  3344.65  162.092  3336.64  228.357  3352.78  230.120  538.608   18.522  539.900   18.621 -1.292297 26.26387 
1 1 1   10   -9   16 o  245.143   10.783  690.714   60.450   0.0000   0.0000  690.714   60.450  ?   ?   245.143   10.783 0.000000 10.78310 
1 1 1   10   -9   17 o  534.514   18.478  3287.01  226.084   0.0000   0.0000  3287.01  226.084  ?   ?   534.514   18.478 0.000000 18.47843 
1 1 1   10   -9   18 o  994.999   32.532 11455.95  741.040   0.0000   0.0000 11455.95  741.040  ?   ?   994.999   32.532 0.000000 32.53151 
1 1 1   10   -9   19 o  319.539   8.7613  1172.03   64.118  1110.94   89.898  1235.28   91.477  310.847   12.642  327.841   12.193 -16.99472 17.56364 
1 1 1   10   -9   20 f  127.221   6.0003  185.999   17.450  198.265   24.308  172.955   25.067  131.225   8.1201  122.459   8.9918 8.765717 12.11562 
1 1 1   10   -9   21 f  642.176   15.203  4739.49  223.817  4695.94  315.621  4783.55  317.438  637.995   21.611  643.940   21.534 -5.944824 30.50826 
1 1 1   10   -9   22 o  318.714   8.7578  1166.42   63.927  1150.14   89.619  1183.28   91.215  316.194   12.388  320.719   12.430 -4.524963 17.54855 
1 1 1   10   -9   23 f  547.231   13.265  3442.69  166.414  3572.54  234.562  3311.10  236.135  556.393   18.415  535.452   19.269 20.94080 26.65326 
1 1 1   10   -9   24 o  289.215   8.2377  960.888   54.561  942.690   76.458  979.772   77.883  286.139   11.681  291.723   11.669 -5.583984 16.51090 
1 1 1   10   -9   25 o  233.202   10.282  626.207   54.830  626.207   54.830   0.0000   0.0000  233.202   10.282  ?   ?  0.000000 10.28159 
1 1 1   10   -9   26 o  274.660   11.262  869.401   70.762  869.401   70.762   0.0000   0.0000  274.660   11.262  ?   ?  0.000000 11.26235 
1 1 1   10   -9   27 o  370.743   9.7666  1581.83   82.935  1620.62  116.604  1542.12  117.984  374.564   13.602  365.258   14.117 9.305756 19.60380 
1 1 1   10   -9   28 o   80.306   8.6349   74.991   15.647   0.0000   0.0000   74.991   15.647  ?   ?    80.306   8.6349 0.000000 8.634938 
1 1 1   10   -9   29 o  317.292   8.7754  1158.93   63.769  1133.55   89.490  1185.11   90.892  313.105   12.493  320.177   12.407 -7.072083 17.60680 
1 1 1   10   -9   30 o  247.908   7.5998  707.229   43.140  697.578   60.352  717.312   61.688  245.729   10.740  249.171   10.825 -3.442566 15.24887 
1 1 1   10   -9   31 o  202.062   9.9616  471.908   46.002   0.0000   0.0000  471.908   46.002  ?   ?   202.062   9.9616 0.000000 9.961637 
1 1 1   10   -9   32 o   74.628   8.9907   65.104   15.072   0.0000   0.0000   65.104   15.072  ?   ?    74.628   8.9907 0.000000 8.990698 
1 1 1   10   -9   33 o  129.334   6.1699  192.733   18.240  163.232   24.953  226.584   26.730  118.587   9.2521  139.971   8.3685 -21.38405 12.47528 
1 1 1   10   -9   34 o  328.890   9.0368  1249.53   68.070  1157.11   95.336  1345.63   97.222  315.088   13.228  340.126   12.490 -25.03888 18.19287 
1 1 1   10   -9   35 o  359.730   9.6678  1497.42   79.655  1501.28  111.929  1493.45  113.383  358.524   13.643  357.480   13.862 1.043427 19.44966 
1 1 1   10   -9   36 o  166.102   6.6620  318.219   25.316  323.422   35.334  312.730   36.290  166.976   9.2671  164.093   9.6902 2.883270 13.40819 
1 1 1   10   -9   37 o  308.538   8.7822  1102.08   62.054  1148.01   87.058  1054.65   88.474  313.501   12.136  300.106   12.890 13.39578 17.70440 
1 1 1   10   -9   38 o  271.514   11.507  861.458   71.461  861.458   71.461   0.0000   0.0000  271.514   11.507  ?   ?  0.000000 11.50709 
1 1 1   10   -9   39 o  228.486   10.563  610.439   55.179  610.439   55.179   0.0000   0.0000  228.486   10.563  ?   ?  0.000000 10.56310 
1 1 1   10   -9   40 o  195.052   7.0350  440.902   31.405  429.553   43.845  452.859   45.004  191.447   10.025  196.588   10.019 -5.140472 14.17352 
1 1 1   10   -9   41 o  145.151   6.7136  244.700   22.279  217.742   30.170  277.029   33.039  135.910   9.7481  153.507   9.4343 -17.59663 13.56580 
1 1 1   10   -9   42 o   70.036   7.3559   57.768   11.634   54.769   14.984   62.321   18.462   67.419   9.9971   71.419   11.679 -3.999565 15.37365 
1 1 1   10   -9   43 o  108.527   9.7565  140.876   24.015   0.0000   0.0000  140.876   24.015  ?   ?   108.527   9.7565 0.000000 9.756537 
1 1 1   10   -9   44 o  111.245   8.8696  147.777   22.432  147.777   22.432   0.0000   0.0000  111.245   8.8696  ?   ?  0.000000 8.869602 
1 1 1   10   -9   45 o   43.828   8.9927   23.732   8.7320   23.316   10.817   24.510   14.795   42.925   10.957   43.772   13.448 -0.8474922 17.34668 
1 1 1   10   -9   46 o   39.493   11.513   19.933   11.061  -0.7661   18.530   31.390   13.786   30.715   13.531   49.075   12.284 -18.36003 18.27535 
1 1 1   10   -9   47 o   14.922   7.2636 -13.3210   7.9602  -6.2439   12.010 -18.8655   10.630   22.528   10.317   16.837   8.2387 5.690235 13.20327 
1 1 1   10   -9   48 o   19.922   9.3974 -10.4910   11.180   0.0000   0.0000 -10.4910   11.180  ?   ?    19.922   9.3974 0.000000 9.397422 
1 1 1   10   -9   49 o   33.169   11.816   13.418   11.317   13.418   11.317   0.0000   0.0000   33.169   11.816  ?   ?  0.000000 11.81574 
1 1 1   10   -9   50 o   48.296   11.862   32.001   13.037   32.001   13.037   0.0000   0.0000   48.296   11.862  ?   ?  0.000000 11.86238 
1 1 1   10   -9   51 o   36.202   11.103   17.760   10.090   20.380   11.474   8.8227   21.192   38.388   11.852   34.019   14.737 4.369072 18.91169 
1 1 1   10   -8    0 o  340.180   9.5667  1328.26   74.531  1182.58  104.723  1477.77  106.096  320.680   14.281  358.639   12.926 -37.95923 19.26196 
1 1 1   10   -8    1 o  372.096   10.138  1589.29   86.399  1599.65  121.664  1578.74  122.717  373.048   14.253  370.582   14.473 2.465881 20.31274 
1 1 1   10   -8    2 f  1564.20   50.964 28595.91  1825.07   0.0000   0.0000 28595.91  1825.07  ?   ?   1564.20   50.964 0.000000 50.96444 
1 1 1   10   -8    3 f  822.563   19.224  7777.15  362.499  7694.14  512.156  7860.48  513.147  816.536   27.400  825.374   27.157 -8.837646 38.57778 
1 1 1   10   -8    4 o  532.122   13.146  3250.01  160.364  3250.79  226.249  3249.22  227.334  531.500   18.597  531.361   18.692 0.1387939 26.36764 
1 1 1   10   -8    5 o  959.654   22.181 10598.32  487.981 10624.37  689.499 10572.18  690.720  958.405   31.425  956.009   31.560 2.396423 44.53709 
1 1 1   10   -8    6 o  938.290   21.675 10130.38  466.229  9806.40  658.688 10455.66  660.008  920.729   31.252  951.008   30.312 -30.27856 43.53773 
1 1 1   10   -8    7 o  315.897   8.9722  1145.51   64.909  1169.89   91.184  1120.47   92.418  319.027   12.492  312.172   12.942 6.854279 17.98751 
1 1 1   10   -8    8 o  827.581   19.256  7873.88  365.331  7725.84  515.828  8022.88  517.489  818.033   27.546  833.720   27.112 -15.68750 38.65000 
1 1 1   10   -8    9 o  675.318   15.955  5237.78  247.011  4931.89  348.345  5547.14  350.317  654.164   23.266  694.004   22.047 -39.83990 32.05258 
1 1 1   10   -8   10 o  1236.02   40.183 17740.13  1137.08 17740.13  1137.08   0.0000   0.0000  1236.02   40.183  ?   ?  0.000000 40.18338 
1 1 1   10   -8   11 o  606.670   20.586  4236.18  285.893  4236.18  285.893   0.0000   0.0000  606.670   20.586  ?   ?  0.000000 20.58644 
1 1 1   10   -8   12 o  1041.53   33.931 12542.89  809.057 12542.89  809.057   0.0000   0.0000  1041.53   33.931  ?   ?  0.000000 33.93052 
1 1 1   10   -8   13 o  282.821   8.2271  918.014   53.284  914.911   74.649  921.237   76.081  282.165   11.565  283.129   11.747 -0.9640503 16.48469 
1 1 1   10   -8   14 o  366.966   9.7345  1545.57   81.819  1584.19  114.922  1505.87  116.515  371.304   13.524  361.959   14.069 9.345032 19.51457 
1 1 1   10   -8   15 o  1187.87   27.032 16249.43  736.111 15879.75  1040.05 16620.48  1041.99  1170.77   38.805  1198.06   37.987 -27.28662 54.30306 
1 1 1   10   -8   16 o  527.610   12.846  3194.27  155.378  3193.17  218.850  3195.39  220.636  526.922   18.145  527.091   18.287 -0.1696777 25.76151 
1 1 1   10   -8   17 o  643.888   21.714  4773.23  320.060   0.0000   0.0000  4773.23  320.060  ?   ?   643.888   21.714 0.000000 21.71418 
1 1 1   10   -8   18 o  1238.90   40.277 17826.16  1142.40   0.0000   0.0000 17826.16  1142.40  ?   ?   1238.90   40.277 0.000000 40.27722 
1 1 1   10   -8   19 o  1361.55   44.297 21612.18  1380.79   0.0000   0.0000 21612.18  1380.79  ?   ?   1361.55   44.297 0.000000 44.29685 
1 1 1   10   -8   20 o  679.812   15.973  5309.61  248.924  5151.06  351.082  5469.89  352.989  668.367   22.948  688.864   22.382 -20.49628 32.05568 
1 1 1   10   -8   21 o  612.554   14.575  4310.49  204.673  4259.18  288.504  4362.49  290.409  607.855   20.734  615.210   20.621 -7.355164 29.24244 
1 1 1   10   -8   22 o   89.810   5.7993   92.876   11.876   88.278   16.530   97.782   17.074   87.323   8.3592   91.962   8.1843 -4.638672 11.69872 
1 1 1   10   -8   23 o  363.810   9.5692  1520.24   79.739  1440.39  111.853  1602.75  113.707  353.719   13.821  373.207   13.312 -19.48859 19.18881 
1 1 1   10   -8   24 o  432.656   10.933  2151.76  108.352  2153.80  152.406  2149.68  154.074  432.256   15.405  431.812   15.590 0.4438171 21.91707 
1 1 1   10   -8   25 o  657.551   22.151  5016.99  333.431  5016.99  333.431   0.0000   0.0000  657.551   22.151  ?   ?  0.000000 22.15125 
1 1 1   10   -8   26 o  118.616   8.2956  162.360   22.415  162.360   22.415   0.0000   0.0000  118.616   8.2956  ?   ?  0.000000 8.295597 
1 1 1   10   -8   28 o  409.149   10.516  1928.16   98.553  1953.65  138.575  1902.07  140.190  410.891   14.735  405.324   15.114 5.567291 21.10833 
1 1 1   10   -8   29 o  357.595   9.4976  1472.56   77.789  1395.10  109.162  1552.48  110.878  347.169   13.743  366.386   13.223 -19.21640 19.07146 
1 1 1   10   -8   30 o  248.770   7.6246  712.069   43.431  749.866   60.803  672.697   62.058  254.876   10.428  241.241   11.252 13.63565 15.34164 
1 1 1   10   -8   31 o   62.630   6.4010   45.533   9.0612   29.442   11.943   67.363   13.910   49.568   10.815   76.095   8.0983 -26.52685 13.51081 
1 1 1   10   -8   32 o  272.566   11.581  860.585   72.197   0.0000   0.0000  860.585   72.197  ?   ?   272.566   11.581 0.000000 11.58078 
1 1 1   10   -8   33 o   58.356   9.6218   40.321   12.424   0.0000   0.0000   40.321   12.424  ?   ?    58.356   9.6218 0.000000 9.621833 
1 1 1   10   -8   34 o   14.272   6.6904  -5.7011   5.5137  -9.7947   8.3648  -2.5561   7.3319   17.095   8.0836   19.063   8.4495 -1.967678 11.69355 
1 1 1   10   -8   35 o   97.254   6.3604  109.276   14.103  120.109   19.774   98.061   20.119  101.671   8.5635   91.596   9.7301 10.07532 12.96179 
1 1 1   10   -8   36 o  371.321   9.9326  1597.32   84.474  1659.31  118.592  1533.48  120.354  376.642   13.758  361.633   14.547 15.00909 20.02274 
1 1 1   10   -8   37 o  143.741   6.4836  238.443   21.310  241.877   29.677  234.789   30.618  144.321   9.0150  142.090   9.4533 2.230499 13.06277 
1 1 1   10   -8   38 f  377.722   10.075  1658.04   87.160  1650.73  122.273  1665.59  124.276  374.322   14.275  375.881   14.449 -1.558960 20.31174 
1 1 1   10   -8   39 o  247.791   10.966  718.110   62.137  718.110   62.137   0.0000   0.0000  247.791   10.966  ?   ?  0.000000 10.96585 
1 1 1   10   -8   40 o  141.198   9.1255  232.982   29.380  232.982   29.380   0.0000   0.0000  141.198   9.1255  ?   ?  0.000000 9.125507 
1 1 1   10   -8   41 o   42.715   8.7052   22.026   8.2347   12.319   11.572   31.984   11.721   34.061   11.965   51.324   10.320 -17.26276 15.80071 
1 1 1   10   -8   42 o   65.652   6.9129   50.633   10.248   47.105   14.020   54.680   15.017   62.432   10.144   67.405   10.023 -4.972630 14.26044 
1 1 1   10   -8   43 o   66.334   7.5606   52.096   11.292   63.970   14.691   34.953   17.652   73.162   8.9454   52.417   14.298 20.74483 16.86542 
1 1 1   10   -8   44 o  119.806   10.165  173.011   27.654   0.0000   0.0000  173.011   27.654  ?   ?   119.806   10.165 0.000000 10.16485 
1 1 1   10   -8   45 o   24.589   9.2833   5.5284   7.1489   0.3693   8.6010   17.056   12.857   22.219   9.5038   37.649   12.633 -15.43064 15.80858 
1 1 1   10   -8   46 o   88.779   8.8913   95.597   17.852   95.597   17.852   0.0000   0.0000   88.779   8.8913  ?   ?  0.000000 8.891338 
1 1 1   10   -8   47 o  117.556   6.7516  164.198   18.118  133.893   24.238  202.575   27.276  103.686   10.335  128.622   9.3138 -24.93553 13.91233 
1 1 1   10   -8   48 f   58.459   8.2032   42.005   10.691   31.336   14.004   56.914   16.554   48.345   12.533   66.410   11.276 -18.06525 16.85908 
1 1 1   10   -8   49 o   66.675   7.7301   54.362   11.597   54.823   15.189   53.718   17.956   65.327   10.498   63.021   12.865 2.306309 16.60439 
1 1 1   10   -8   50 o   83.222   9.7256   88.390   18.205   88.390   18.205   0.0000   0.0000   83.222   9.7256  ?   ?  0.000000 9.725616 
1 1 1   10   -8   51 o   16.922   8.1832 -13.3832   9.6777 -13.3832   9.6777   0.0000   0.0000   16.922   8.1832  ?   ?  0.000000 8.183236 
1 1 1   10   -7    0 o  850.351   19.846  8311.95  386.872  7977.02  546.361  8648.74  547.883  831.264   28.714  865.818   27.639 -34.55377 39.85471 
1 1 1   10   -7    1 o  759.519   25.526  6653.59  443.821   0.0000   0.0000  6653.59  443.821  ?   ?   759.519   25.526 0.000000 25.52627 
1 1 1   10   -7    2 o  895.791   20.870  9231.96  428.578  9672.29  605.598  8790.17  606.605  914.903   28.911  871.768   30.400 43.13446 41.95195 
1 1 1   10   -7    3 o  533.251   13.196  3264.53  161.314  3222.96  227.770  3306.37  228.496  529.082   18.809  535.916   18.627 -6.834290 26.47159 
1 1 1   10   -7    4 o  280.676   8.4731  904.420   54.456  886.392   76.691  922.755   77.339  277.631   12.079  283.289   11.936 -5.658569 16.98082 
1 1 1   10   -7    5 o  1121.69   25.750 14515.63  662.138 14143.93  935.902 14888.12  936.907  1102.82   37.072  1131.89   36.154 -29.06775 51.78235 
1 1 1   10   -7    6 o  1176.49   27.002 15980.24  728.245 16352.57  1029.34 15607.12  1030.45  1185.40   37.928  1157.59   38.886 27.80725 54.31950 
1 1 1   10   -7    7 o  759.444   17.853  6631.73  310.815  6598.47  438.979  6665.16  440.142  755.912   25.368  759.740   25.307 -3.827820 35.83254 
1 1 1   10   -7    8 o  119.612   6.2347  164.498   17.037  154.847   23.851  174.552   24.344  115.831   9.0541  123.053   8.6855 -7.221924 12.54649 
1 1 1   10   -7    9 o  147.603   6.4528  250.296   21.782  242.683   30.307  258.430   31.326  145.163   9.1539  149.816   9.1650 -4.652863 12.95341 
1 1 1   10   -7   10 o  616.560   21.066  4379.27  297.310   0.0000   0.0000  4379.27  297.310  ?   ?   616.560   21.066 0.000000 21.06558 
1 1 1   10   -7   11 o  932.039   30.566 10043.42  652.210 10043.42  652.210   0.0000   0.0000  932.039   30.566  ?   ?  0.000000 30.56620 
1 1 1   10   -7   12 o  297.664   11.988  1018.34   81.634  1018.34   81.634   0.0000   0.0000  297.664   11.988  ?   ?  0.000000 11.98761 
1 1 1   10   -7   13 o  412.156   14.954  1952.71  141.060  1952.71  141.060   0.0000   0.0000  412.156   14.954  ?   ?  0.000000 14.95427 
1 1 1   10   -7   14 o  821.172   19.005  7747.71  357.759  7368.52  505.000  8129.76  506.901  799.301   27.602  839.844   26.361 -40.54291 38.16748 
1 1 1   10   -7   15 o  456.176   16.302  2392.34  170.203   0.0000   0.0000  2392.34  170.203  ?   ?   456.176   16.302 0.000000 16.30176 
1 1 1   10   -7   16 o  910.640   20.986  9532.23  438.094  9534.22  618.594  9530.23  620.529  908.962   29.727  908.751   29.827 0.2108154 42.11067 
1 1 1   10   -7   17 o  1102.26   25.146 13985.53  635.404 13707.27  897.602 14265.04  899.596  1088.23   36.030  1110.37   35.386 -22.13281 50.50089 
1 1 1   10   -7   18 o  1475.28   33.523 25147.74  1133.73 25277.84  1602.42 25017.34  1604.26  1472.44   47.534  1464.67   47.843 7.775024 67.44256 
1 1 1   10   -7   19 o  858.714   28.273  8513.48  555.804   0.0000   0.0000  8513.48  555.804  ?   ?   858.714   28.273 0.000000 28.27263 
1 1 1   10   -7   20 o  164.839   9.1956  312.642   34.611   0.0000   0.0000  312.642   34.611  ?   ?   164.839   9.1956 0.000000 9.195618 
1 1 1   10   -7   21 o  302.309   8.4899  1049.10   58.779  1088.55   82.271  1007.97   84.008  307.745   11.683  296.065   12.405 11.68015 17.04037 
1 1 1   10   -7   22 o  513.173   12.531  3023.87  147.416  3027.52  207.525  3020.15  209.442  512.733   17.682  512.083   17.869 0.6505127 25.13842 
1 1 1   10   -7   23 o  533.636   12.930  3271.44  158.180  3191.06  222.704  3353.28  224.710  526.099   18.494  539.370   18.199 -13.27161 25.94722 
1 1 1   10   -7   24 o  576.905   19.635  3843.95  259.304  3843.95  259.304   0.0000   0.0000  576.905   19.635  ?   ?  0.000000 19.63537 
1 1 1   10   -7   25 o  547.047   13.261  3442.83  166.307  3499.75  234.301  3385.05  236.096  550.266   18.601  541.049   19.065 9.216553 26.63545 
1 1 1   10   -7   26 o  367.249   13.832  1555.66  116.244   0.0000   0.0000  1555.66  116.244  ?   ?   367.249   13.832 0.000000 13.83208 
1 1 1   10   -7   27 o  353.733   13.292  1444.01  107.593  1444.01  107.593   0.0000   0.0000  353.733   13.292  ?   ?  0.000000 13.29176 
1 1 1   10   -7   28 o  348.027   13.153  1398.94  104.748  1398.94  104.748   0.0000   0.0000  348.027   13.153  ?   ?  0.000000 13.15274 
1 1 1   10   -7   29 o  227.528   10.178  597.140   52.953  597.140   52.953   0.0000   0.0000  227.528   10.178  ?   ?  0.000000 10.17793 
1 1 1   10   -7   30 o  293.101   8.3724  988.783   56.198  1022.75   78.755  953.545   80.218  297.543   11.568  287.155   12.214 10.38824 16.82244 
1 1 1   10   -7   31 o  449.016   11.317  2328.40  116.395  2257.22  163.670  2401.24  165.560  440.349   16.241  454.333   15.920 -13.98389 22.74277 
1 1 1   10   -7   32 o   85.522   6.0248   84.441   11.736   83.345   15.800   85.789   17.530   84.696   8.2418   85.824   9.0457 -1.128181 12.23733 
1 1 1   10   -7   33 o  188.420   9.8653  410.892   42.464   0.0000   0.0000  410.892   42.464  ?   ?   188.420   9.8653 0.000000 9.865293 
1 1 1   10   -7   34 o  126.633   9.1038  185.974   26.252   0.0000   0.0000  185.974   26.252  ?   ?   126.633   9.1038 0.000000 9.103791 
1 1 1   10   -7   35 f  145.742   6.4396  244.842   21.462  253.354   29.860  235.745   30.868  147.896   8.8477  142.529   9.5015 5.366653 12.98310 
1 1 1   10   -7   36 o  330.539   9.1486  1263.51   69.257  1272.64   97.025  1254.04   98.888  330.320   12.837  327.737   13.189 2.582916 18.40508 
1 1 1   10   -7   37 o   80.914   6.5690   75.891   12.080   64.001   16.843   88.488   17.336   73.615   10.259   87.058   8.8074 -13.44307 13.52072 
1 1 1   10   -7   38 o   90.520   6.4979   94.898   13.394  100.394   18.726   89.142   19.166   92.708   8.9213   87.141   9.7617 5.567596 13.22419 
1 1 1   10   -7   39 f   22.662   8.9850   3.2130   6.9460   8.9944   9.9898  -2.1981   9.6646   30.491   11.071   22.425   9.8291 8.066263 14.80453 
1 1 1   10   -7   40 o  188.923   9.7601  417.074   42.127  417.074   42.127   0.0000   0.0000  188.923   9.7601  ?   ?  0.000000 9.760090 
1 1 1   10   -7   41 o  199.536   9.9733  467.544   45.476  467.544   45.476   0.0000   0.0000  199.536   9.9733  ?   ?  0.000000 9.973300 
1 1 1   10   -7   42 o   52.137   11.323   33.438   13.145   0.0000   0.0000   33.438   13.145  ?   ?    52.137   11.323 0.000000 11.32278 
1 1 1   10   -7   43 o   44.640   8.1199   24.038   8.0036   16.035   10.932   33.281   11.749   36.672   11.606   52.138   10.195 -15.46527 15.44837 
1 1 1   10   -7   44 o  145.950   6.6563  249.219   22.212  200.740   29.755  310.234   33.382  129.221   10.125  161.515   9.0518 -32.29361 13.58162 
1 1 1   10   -7   46 o   35.917   9.7437   16.161   8.2246   2.5874   10.056   43.584   14.293   25.127   10.486   58.776   11.013 -33.64905 15.20643 
1 1 1   10   -7   47 o   76.105   11.679   73.983   19.727   0.0000   0.0000   73.983   19.727  ?   ?    76.105   11.679 0.000000 11.67937 
1 1 1   10   -7   48 o  103.585   10.687  135.349   25.013   0.0000   0.0000  135.349   25.013  ?   ?   103.585   10.687 0.000000 10.68672 
1 1 1   10   -7   49 o   45.655   9.5772   26.641   9.7032   42.120   12.597   4.0584   15.216   57.520   9.9111   29.721   12.675 27.79891 16.08960 
1 1 1   10   -7   50 o   26.610   10.477   6.5375   9.3842   2.8195   10.606   19.943   20.139   25.133   10.645   39.441   15.401 -14.30827 18.72200 
1 1 1   10   -7   51 o   82.112   9.7758   86.883   18.041   86.883   18.041   0.0000   0.0000   82.112   9.7758  ?   ?  0.000000 9.775793 
1 1 1   10   -6    0 o   98.330   9.3472  111.908   20.817   0.0000   0.0000  111.908   20.817  ?   ?    98.330   9.3472 0.000000 9.347185 
1 1 1   10   -6    1 f  1008.54   23.352 11718.57  539.897 12041.53  762.800 11394.37  764.262  1019.34   32.685  991.205   33.683 28.13495 46.93489 
1 1 1   10   -6    2 o  1017.10   23.523 11924.63  548.466 12082.59  775.066 11766.18  776.232  1020.46   33.176  1006.81   33.679 13.65045 47.27461 
1 1 1   10   -6    3 o  540.087   13.368  3350.00  165.509  3426.65  233.674  3272.84  234.457  545.401   18.717  532.933   19.222 12.46826 26.82958 
1 1 1   10   -6    4 o  547.665   13.498  3445.09  169.469  3533.74  239.352  3355.97  239.980  553.800   18.881  539.589   19.432 14.21045 27.09420 
1 1 1   10   -6    5 o  804.083   18.854  7441.60  347.548  7449.42  491.109  7433.76  491.905  802.401   26.736  801.536   26.808 0.8655396 37.86155 
1 1 1   10   -6    6 o  113.344   6.3428  147.785   16.415  139.789   23.003  156.083   23.433  109.996   9.2066  116.303   8.8553 -6.307617 12.77417 
1 1 1   10   -6    7 o  1043.07   24.044 12555.07  574.929 12492.03  812.543 12618.27  813.603  1036.33   34.249  1041.62   34.119 -5.285889 48.34307 
1 1 1   10   -6    8 o  613.526   14.777  4325.36  207.832  4256.07  293.380  4395.15  294.461  607.443   21.100  617.348   20.836 -9.904968 29.65415 
1 1 1   10   -6    9 o  157.010   6.5915  283.200   23.672  290.451   33.050  275.560   33.923  158.852   9.1139  154.675   9.6145 4.177490 13.24768 
1 1 1   10   -6   10 f  513.615   12.697  3028.75  149.495  3060.06  210.699  2997.01  212.143  515.541   17.855  510.156   18.169 5.384735 25.47341 
1 1 1   10   -6   11 o  352.416   9.5412  1425.85   77.012  1369.23  108.083  1484.24  109.758  345.047   13.691  359.296   13.349 -14.24957 19.12172 
1 1 1   10   -6   12 o  742.046   17.363  6327.90  295.363  6027.71  416.750  6630.86  418.670  722.765   25.191  758.311   24.114 -35.54663 34.87247 
1 1 1   10   -6   13 o  346.777   13.233  1382.26  105.002  1382.26  105.002   0.0000   0.0000  346.777   13.233  ?   ?  0.000000 13.23255 
1 1 1   10   -6   14 o  171.312   9.1903  337.562   35.960  337.562   35.960   0.0000   0.0000  171.312   9.1903  ?   ?  0.000000 9.190291 
1 1 1   10   -6   15 o  1109.03   25.424 14158.59  646.373 14735.21  913.155 13579.56  915.068  1128.60   35.338  1082.94   36.913 45.66077 51.10151 
1 1 1   10   -6   16 o  344.177   9.2821  1359.53   73.170  1333.99  102.613  1385.95  104.364  340.703   13.163  347.287   13.132 -6.583801 18.59348 
1 1 1   10   -6   17 o  537.107   13.097  3310.38  161.266  3496.13  227.135  3121.55  229.005  551.404   17.993  520.876   19.211 30.52856 26.32133 
1 1 1   10   -6   18 o  188.928   6.7155  409.774   29.039  393.371   40.386  427.332   41.784  184.949   9.5577  192.793   9.4833 -7.843353 13.46411 
1 1 1   10   -6   19 o  217.365   7.1054  542.344   35.359  562.581   49.347  520.992   50.690  221.251   9.7531  212.857   10.420 8.393524 14.27206 
1 1 1   10   -6   20 o  289.839   11.850  965.601   78.570   0.0000   0.0000  965.601   78.570  ?   ?   289.839   11.850 0.000000 11.84992 
1 1 1   10   -6   21 o  173.848   9.4109  347.718   37.366   0.0000   0.0000  347.718   37.366  ?   ?   173.848   9.4109 0.000000 9.410914 
1 1 1   10   -6   22 o  216.715   7.0691  539.184   35.073  521.253   48.803  558.335   50.437  212.903   10.027  220.363   10.010 -7.460083 14.16891 
1 1 1   10   -6   23 o  572.861   19.479  3783.62  255.438  3783.62  255.438   0.0000   0.0000  572.861   19.479  ?   ?  0.000000 19.47908 
1 1 1   10   -6   24 o  498.696   12.221  2857.16  139.709  2778.88  196.513  2937.16  198.662  490.923   17.489  504.777   17.193 -13.85364 24.52499 
1 1 1   10   -6   25 o  605.140   14.462  4214.36  200.619  4208.84  282.651  4219.97  284.798  603.188   20.471  603.950   20.600 -0.7626343 29.04158 
1 1 1   10   -6   26 o  107.711   8.6285  134.065   21.128   0.0000   0.0000  134.065   21.128  ?   ?   107.711   8.6285 0.000000 8.628542 
1 1 1   10   -6   27 o  163.175   6.3684  306.015   23.777  319.198   32.936  291.667   34.360  166.473   8.6600  159.033   9.4676 7.440094 12.83084 
1 1 1   10   -6   28 o  331.961   9.0275  1267.57   68.636  1247.34   96.231  1288.52   97.923  328.716   12.795  334.103   12.809 -5.387573 18.10430 
1 1 1   10   -6   29 o  516.017   17.974  3095.19  212.303  3095.19  212.303   0.0000   0.0000  516.017   17.974  ?   ?  0.000000 17.97445 
1 1 1   10   -6   30 o  220.851   10.042  562.804   50.711  562.804   50.711   0.0000   0.0000  220.851   10.042  ?   ?  0.000000 10.04244 
1 1 1   10   -6   31 o  168.614   6.4907  327.075   25.042  286.730   34.512  371.937   36.393  157.496   9.6044  179.552   8.8689 -22.05669 13.07292 
1 1 1   10   -6   32 o  376.436   9.9318  1635.09   85.633  1633.28  120.163  1636.96  122.064  375.003   14.002  375.352   14.211 -0.3486938 19.95069 
1 1 1   10   -6   33 o  437.177   11.127  2210.95  111.422  2168.72  156.566  2254.28  158.602  430.942   15.875  439.425   15.770 -8.483124 22.37675 
1 1 1   10   -6   34 o   33.410   11.003   12.344   9.7643   0.0000   0.0000   12.344   9.7643  ?   ?    33.410   11.003 0.000000 11.00331 
1 1 1   10   -6   35 o  210.240   10.283  512.513   49.411   0.0000   0.0000  512.513   49.411  ?   ?   210.240   10.283 0.000000 10.28328 
1 1 1   10   -6   36 o   62.440   7.1152   45.477   10.003   57.100   14.042   33.499   14.254   69.751   8.9904   52.670   12.065 17.08122 15.04652 
1 1 1   10   -6   37 o  135.006   6.4147  210.306   19.796  217.716   27.491  202.326   28.530  136.976   8.8015  131.891   9.4996 5.085251 12.95027 
1 1 1   10   -6   38 o   69.666   6.8846   56.491   10.852   63.002   15.172   49.671   15.527   73.192   9.2482   64.514   10.886 8.677643 14.28395 
1 1 1   10   -6   39 o  188.219   6.9384  409.335   29.887  393.871   41.437  426.102   43.147  183.872   9.8666  191.265   9.8738 -7.393051 13.95860 
1 1 1   10   -6   40 o  155.641   6.6133  280.223   23.542  262.051   32.550  300.156   34.091  149.760   9.5305  160.385   9.3121 -10.62482 13.32463 
1 1 1   10   -6   41 o  234.660   7.6296  639.633   40.988  648.191   56.893  630.398   59.103  234.792   10.597  231.211   11.184 3.581177 15.40721 
1 1 1   10   -6   42 o  175.526   9.5045  362.746   38.102  362.746   38.102   0.0000   0.0000  175.526   9.5045  ?   ?  0.000000 9.504543 
1 1 1   10   -6   43 o  142.953   6.5193  238.035   21.308  240.224   29.174  235.531   31.197  142.605   8.9695  140.836   9.7223 1.768173 13.22776 
1 1 1   10   -6   44 o  164.404   9.3501  321.803   35.094  321.803   35.094   0.0000   0.0000  164.404   9.3501  ?   ?  0.000000 9.350094 
1 1 1   10   -6   45 o  114.353   6.5993  153.549   17.226  147.978   22.947  160.743   26.076  111.076   9.0912  115.292   9.9636 -4.216034 13.48787 
1 1 1   10   -6   46 o  112.747   10.312  155.773   26.359   0.0000   0.0000  155.773   26.359  ?   ?   112.747   10.312 0.000000 10.31231 
1 1 1   10   -6   47 o   53.031   8.6688   34.638   10.175   38.508   13.275   29.126   15.842   54.958   10.921   46.711   13.823 8.246456 17.61650 
1 1 1   10   -6   48 o   62.760   8.1587   48.184   11.461   40.495   15.362   57.836   17.211   55.267   12.427   66.842   11.656 -11.57568 17.03798 
1 1 1   10   -6   49 o   56.583   9.0561   40.080   11.351   48.384   13.294   17.742   21.805   61.923   9.6821   39.697   15.860 22.22602 18.58193 
1 1 1   10   -6   50 o   39.213   11.017   20.502   10.311   19.019   11.829   25.192   21.040   37.703   12.089   42.524   15.954 -4.821659 20.01621 
1 1 1   10   -6   51 o   25.430   10.851   2.7881   11.164 -20.6674   13.488   53.820   19.895   19.193   9.3675   60.522   14.525 -41.32866 17.28337 
1 1 1   10   -6   52 o   29.964   11.570   9.9388   11.268   9.9388   11.268   0.0000   0.0000   29.964   11.570  ?   ?  0.000000 11.57023 
1 1 1   10   -5    0 o  1208.70   27.764 16876.00  769.297 17052.53  1087.71 16699.31  1088.19  1209.74   39.273  1196.91   39.714 12.82727 55.85340 
1 1 1   10   -5    1 o  525.424   13.119  3170.49  158.017  3200.18  222.910  3140.49  224.035  527.060   18.477  522.077   18.749 4.983582 26.32406 
1 1 1   10   -5    2 o  1142.40   26.280 15082.01  688.255 14694.76  972.576 15470.48  974.103  1122.13   37.862  1151.89   36.936 -29.76147 52.89452 
1 1 1   10   -5    3 o  432.096   11.265  2144.91  111.494  2064.76  157.163  2226.13  158.195  423.422   16.221  439.741   15.718 -16.31973 22.58715 
1 1 1   10   -5    4 o  978.316   22.680 11043.53  508.643 11189.16  719.006 10897.64  719.654  981.032   32.013  967.956   32.478 13.07623 45.60326 
1 1 1   10   -5    5 o  130.030   6.4987  194.392   19.310  190.386   27.082  198.534   27.541  128.475   9.2574  131.212   9.2146 -2.737854 13.06173 
1 1 1   10   -5    6 o  894.528   20.841  9224.89  427.375  9557.61  604.017  8891.33  604.783  907.606   29.068  874.946   30.198 32.66010 41.91456 
1 1 1   10   -5    7 o  204.635   7.2956  480.932   34.170  472.561   47.981  489.548   48.674  202.639   10.363  206.261   10.327 -3.622177 14.63001 
1 1 1   10   -5    8 o  273.787   8.3090  860.755   52.091  863.498   73.314  857.959   74.025  273.981   11.700  273.086   11.853 0.8946838 16.65431 
1 1 1   10   -5    9 o  149.913   6.5682  258.232   22.518  228.498   31.536  289.161   32.164  140.764   9.8346  158.505   8.8873 -17.74060 13.25529 
1 1 1   10   -5   10 o  450.491   11.480  2331.31  118.465  2378.27  166.944  2283.68  168.132  454.534   16.047  445.337   16.497 9.196838 23.01432 
1 1 1   10   -5   11 o  711.307   16.833  5817.46  274.490  6052.22  387.446  5580.88  388.934  724.106   23.371  695.078   24.447 29.02844 33.82082 
1 1 1   10   -5   12 o  338.784   9.2983  1317.68   72.146  1286.62  101.204  1349.78  102.876  334.486   13.224  342.618   13.122 -8.131836 18.63006 
1 1 1   10   -5   13 o  223.460   7.3516  573.250   37.609  569.820   52.544  576.854   53.853  222.620   10.324  223.980   10.518 -1.359787 14.73782 
1 1 1   10   -5   14 o  679.498   22.766  5319.64  354.129  5319.64  354.129   0.0000   0.0000  679.498   22.766  ?   ?  0.000000 22.76605 
1 1 1   10   -5   15 o  1001.77   32.686 11601.59  749.622 11601.59  749.622   0.0000   0.0000  1001.77   32.686  ?   ?  0.000000 32.68573 
1 1 1   10   -5   16 o  548.869   18.820  3465.20  236.455  3465.20  236.455   0.0000   0.0000  548.869   18.820  ?   ?  0.000000 18.82017 
1 1 1   10   -5   17 o  926.019   21.402  9858.27  454.333 10294.80  641.471  9418.87  643.582  944.552   29.661  903.126   31.132 41.42584 42.99993 
1 1 1   10   -5   18 o  1232.27   28.069 17497.20  792.940 17513.73  1120.29 17480.61  1122.49  1228.97   39.816  1227.76   39.934 1.205688 56.39240 
1 1 1   10   -5   19 o  509.206   12.464  2975.34  145.498  2948.76  204.707  3002.49  206.840  506.338   17.663  510.934   17.686 -4.595795 24.99527 
1 1 1   10   -5   20 o  1033.09   23.697 12286.66  561.208 12470.25  792.596 12102.07  794.745  1038.06   33.350  1022.42   33.955 15.63318 47.59361 
1 1 1   10   -5   21 o  646.170   21.809  4810.87  322.597   0.0000   0.0000  4810.87  322.597  ?   ?   646.170   21.809 0.000000 21.80908 
1 1 1   10   -5   23 o  473.379   16.764  2580.10  181.631   0.0000   0.0000  2580.10  181.631  ?   ?   473.379   16.764 0.000000 16.76363 
1 1 1   10   -5   24 o  298.187   8.4170  1021.01   57.479  1034.98   80.322  1006.34   82.289  299.973   11.703  295.745   12.163 4.227692 16.87908 
1 1 1   10   -5   25 o  206.212   9.9923  489.425   47.096   0.0000   0.0000  489.425   47.096  ?   ?   206.212   9.9923 0.000000 9.992337 
1 1 1   10   -5   26 o  289.798   8.2545  964.882   54.783  925.110   76.498  1006.75   78.490  283.409   11.800  295.694   11.602 -12.28500 16.54814 
1 1 1   10   -5   27 o  346.965   9.3042  1384.13   73.938  1363.99  103.553  1405.08  105.606  343.899   13.159  349.039   13.222 -5.139587 18.65460 
1 1 1   10   -5   28 o  181.872   6.6201  380.187   27.555  380.647   38.201  379.689   39.785  181.750   9.1985  181.478   9.5971 0.2719421 13.29351 
1 1 1   10   -5   29 o  323.037   8.8678  1200.63   65.608  1142.29   91.757  1261.67   93.846  314.447   12.755  330.564   12.406 -16.11755 17.79358 
1 1 1   10   -5   30 o  151.309   8.6986  264.166   30.046  264.166   30.046   0.0000   0.0000  151.309   8.6986  ?   ?  0.000000 8.698643 
1 1 1   10   -5   31 o  341.990   13.055  1354.06  102.164  1354.06  102.164   0.0000   0.0000  341.990   13.055  ?   ?  0.000000 13.05523 
1 1 1   10   -5   32 o  303.280   12.062  1064.90   83.691  1064.90   83.691   0.0000   0.0000  303.280   12.062  ?   ?  0.000000 12.06157 
1 1 1   10   -5   33 o  219.390   7.2403  554.250   36.364  552.157   50.638  556.479   52.253  218.494   10.137  219.293   10.424 -0.7990112 14.54054 
1 1 1   10   -5   34 o  332.550   9.1531  1276.71   69.713  1303.10   97.592  1249.20   99.617  334.862   12.736  327.655   13.290 7.207153 18.40738 
1 1 1   10   -5   35 o  401.572   15.082  1886.84  138.597   0.0000   0.0000  1886.84  138.597  ?   ?   401.572   15.082 0.000000 15.08220 
1 1 1   10   -5   36 o  194.331   10.086  438.118   44.779   0.0000   0.0000  438.118   44.779  ?   ?   194.331   10.086 0.000000 10.08600 
1 1 1   10   -5   37 o   89.165   6.4416   91.995   13.078  101.521   18.162   81.738   18.847   93.369   8.5813   83.423   10.058 9.946243 13.22127 
1 1 1   10   -5   38 o  171.831   6.7422  340.797   26.507  339.544   36.747  342.157   38.273  170.954   9.4128  171.523   9.7740 -0.5689697 13.56952 
1 1 1   10   -5   39 o  287.254   8.4329  955.714   55.472  952.690   77.332  958.919   79.615  285.365   11.847  286.141   12.165 -0.7757874 16.98043 
1 1 1   10   -5   40 o  281.075   8.3684  916.801   53.862  941.621   75.014  890.386   77.386  283.282   11.575  275.042   12.305 8.240387 16.89355 
1 1 1   10   -5   41 o   43.992   8.3260   23.212   8.0893   11.899   11.244   35.347   11.646   33.599   11.795   54.232   9.7249 -20.63253 15.28728 
1 1 1   10   -5   42 o  159.085   9.2204  297.437   33.482  297.437   33.482   0.0000   0.0000  159.085   9.2204  ?   ?  0.000000 9.220445 
1 1 1   10   -5   43 o   83.433   8.8816   82.677   16.727   82.677   16.727   0.0000   0.0000   83.433   8.8816  ?   ?  0.000000 8.881581 
1 1 1   10   -5   44 o   43.942   8.0167   23.351   7.7782   24.627   10.571   21.845   11.486   44.540   10.522   41.879   11.577 2.661343 15.64380 
1 1 1   10   -5   45 o   55.894   7.0572   37.192   8.8416   33.132   11.924   42.152   13.178   51.625   10.434   58.484   10.200 -6.858856 14.59167 
1 1 1   10   -5   46 o   91.151   6.6593   98.107   13.819   77.584   17.875  128.597   21.787   79.518   10.028  103.051   9.3234 -23.53307 13.69273 
1 1 1   10   -5   47 o   83.208   11.250   87.232   20.909   0.0000   0.0000   87.232   20.909  ?   ?    83.208   11.250 0.000000 11.24963 
1 1 1   10   -5   48 o   30.234   10.387   10.782   8.6975  -1.1154   11.655   25.735   13.066   24.422   10.746   44.061   12.410 -19.63867 16.41617 
1 1 1   10   -5   49 f   78.631   7.8870   75.255   14.025   66.611   16.946   94.053   24.990   72.344   10.526   83.729   13.476 -11.38499 17.10033 
1 1 1   10   -5   50 o   38.981   11.338   20.286   10.738   23.378   12.695   12.508   20.133   41.402   12.404   36.025   14.919 5.376720 19.40147 
1 1 1   10   -5   51 o   29.656   11.415   9.5475   10.944   14.351   13.187  -1.0810   19.616   33.983   12.654   29.886   13.489 4.097475 18.49534 
1 1 1   10   -5   52 f   27.359   10.766   7.3524   9.9035   0.0003   10.919   41.456   23.517   23.674   10.410   50.428   17.085 -26.75377 20.00690 
1 1 1   10   -4    0 o  155.939   9.8574  280.155   35.058   0.0000   0.0000  280.155   35.058  ?   ?   155.939   9.8574 0.000000 9.857419 
1 1 1   10   -4    1 o  522.549   13.087  3138.54  156.648  3097.87  221.375  3179.34  221.693  518.408   18.658  525.223   18.441 -6.814880 26.23342 
1 1 1   10   -4    2 o  372.245   10.183  1591.66   86.813  1545.62  122.271  1638.46  123.281  366.405   14.586  377.300   14.279 -10.89490 20.41159 
1 1 1   10   -4    3 o  136.253   6.6986  213.439   20.859  213.918   29.171  212.938   29.839  136.208   9.4000  135.873   9.6423 0.3347168 13.46606 
1 1 1   10   -4    4 o  243.489   7.9787  680.882   44.476  666.035   62.529  696.084   63.274  240.573   11.370  245.961   11.252 -5.388748 15.99624 
1 1 1   10   -4    5 o  457.139   11.729  2401.48  122.819  2466.91  173.444  2335.67  173.942  462.772   16.375  450.207   16.884 12.56464 23.52002 
1 1 1   10   -4    6 o  342.093   9.5457  1344.14   74.787  1364.48  105.537  1323.62  105.994  344.336   13.395  339.105   13.663 5.230896 19.13381 
1 1 1   10   -4    7 o  553.911   13.604  3525.86  172.746  3539.38  243.920  3512.25  244.683  553.933   19.238  551.779   19.374 2.154114 27.30251 
1 1 1   10   -4    8 o  311.934   8.9795  1117.47   64.145  1127.03   90.338  1107.75   91.094  312.973   12.617  310.259   12.835 2.714264 17.99821 
1 1 1   10   -4    9 o  736.257   17.419  6239.11  294.011  6587.48  415.322  5889.15  416.269  754.755   24.034  713.189   25.502 41.56610 35.04272 
1 1 1   10   -4   10 o  1060.65   24.443 12995.93  594.328 12961.95  839.950 13030.00  841.065  1054.52   34.793  1057.31   34.747 -2.790161 49.17233 
1 1 1   10   -4   11 o  1001.24   23.122 11566.18  530.721 11741.05  749.881 11390.69  751.227  1005.05   32.590  989.683   33.158 15.36584 46.49248 
1 1 1   10   -4   12 o  632.218   15.114  4593.25  219.058  4489.08  309.005  4698.48  310.590  623.799   21.641  638.271   21.256 -14.47101 30.33435 
1 1 1   10   -4   13 o  274.768   8.1660  866.705   51.380  793.007   71.858  943.795   73.493  262.571   11.969  286.552   11.209 -23.98068 16.39878 
1 1 1   10   -4   14 o  438.540   11.154  2208.20  112.043  2156.69  157.530  2260.93  159.390  433.004   15.897  443.377   15.706 -10.37277 22.34723 
1 1 1   10   -4   15 o  664.485   22.307  5085.93  339.320  5085.93  339.320   0.0000   0.0000  664.485   22.307  ?   ?  0.000000 22.30703 
1 1 1   10   -4   16 o  1243.95   40.369 17953.64  1149.67 17953.64  1149.67   0.0000   0.0000  1243.95   40.369  ?   ?  0.000000 40.36891 
1 1 1   10   -4   17 o  387.761   14.239  1728.04  126.362  1728.04  126.362   0.0000   0.0000  387.761   14.239  ?   ?  0.000000 14.23943 
1 1 1   10   -4   18 o  783.825   18.301  7057.69  328.843  7284.64  463.928  6828.53  466.189  795.104   25.485  769.623   26.463 25.48041 36.73911 
1 1 1   10   -4   19 o  359.434   9.5658  1482.83   78.751  1489.32  110.358  1476.09  112.412  359.990   13.396  358.362   13.709 1.628021 19.16702 
1 1 1   10   -4   20 o  136.501   6.1112  214.059   19.075  196.495   26.322  233.483   27.681  130.594   8.8442  142.430   8.5168 -11.83630 12.27828 
1 1 1   10   -4   21 o  335.357   12.755  1292.68   97.880  1292.68   97.880   0.0000   0.0000  335.357   12.755  ?   ?  0.000000 12.75502 
1 1 1   10   -4   22 o  644.906   21.789  4793.88  321.671   0.0000   0.0000  4793.88  321.671  ?   ?   644.906   21.789 0.000000 21.78917 
1 1 1   10   -4   23 o  837.235   27.693  8111.15  530.786   0.0000   0.0000  8111.15  530.786  ?   ?   837.235   27.693 0.000000 27.69308 
1 1 1   10   -4   24 o  449.395   16.107  2325.82  165.670   0.0000   0.0000  2325.82  165.670  ?   ?   449.395   16.107 0.000000 16.10719 
1 1 1   10   -4   25 f  205.020   6.8994  482.724   32.381  455.808   44.886  511.932   46.758  199.008   9.8695  210.947   9.6951 -11.93866 13.83475 
1 1 1   10   -4   26 o  370.270   9.7534  1575.73   82.717  1597.32  115.868  1553.29  118.124  372.327   13.598  367.085   14.063 5.241638 19.56189 
1 1 1   10   -4   27 o  299.791   8.4586  1032.91   58.074  1037.81   81.141  1027.76   83.155  300.125   11.816  298.618   12.173 1.506927 16.96474 
1 1 1   10   -4   28 o  172.628   6.5349  342.526   25.815  335.303   35.522  350.609   37.579  170.569   9.1177  174.397   9.4347 -3.827713 13.12042 
1 1 1   10   -4   29 f  127.753   6.0830  187.754   17.764  179.991   24.222  196.788   26.130  124.855   8.5137  130.548   8.7823 -5.692863 12.23156 
1 1 1   10   -4   30 o  150.735   6.2918  261.332   21.694  241.117   29.713  284.410   31.746  144.505   9.0144  157.007   8.8561 -12.50208 12.63679 
1 1 1   10   -4   31 o  308.831   12.176  1102.89   86.035  1102.89   86.035   0.0000   0.0000  308.831   12.176  ?   ?  0.000000 12.17603 
1 1 1   10   -4   32 o  102.015   8.4947  120.596   19.686  120.596   19.686   0.0000   0.0000  102.015   8.4947  ?   ?  0.000000 8.494666 
1 1 1   10   -4   33 f   32.249   8.8026   12.365   6.6884   7.0610   9.4916   17.596   9.4264   28.627   10.720   38.418   10.435 -9.790461 14.96068 
1 1 1   10   -4   34 o   73.767   6.4316   63.037   10.768   52.933   14.968   73.874   15.502   66.976   10.059   79.599   8.6332 -12.62329 13.25573 
1 1 1   10   -4   35 o  210.692   7.1538  511.587   34.503  511.792   47.945  511.366   49.690  210.199   9.9782  210.028   10.352 0.1713409 14.37822 
1 1 1   10   -4   36 o  100.635   9.1751  117.929   20.935   0.0000   0.0000  117.929   20.935  ?   ?   100.635   9.1751 0.000000 9.175113 
1 1 1   10   -4   37 o   96.830   9.2552  109.373   20.295   0.0000   0.0000  109.373   20.295  ?   ?    96.830   9.2552 0.000000 9.255162 
1 1 1   10   -4   38 o  150.512   6.5345  261.451   22.493  262.447   31.080  260.356   32.593  150.329   9.0608  149.618   9.5526 0.7105713 13.16624 
1 1 1   10   -4   39 o  398.707   10.503  1849.95   95.912  1831.80  134.361  1868.81  136.955  393.752   14.912  397.603   15.053 -3.851471 21.18848 
1 1 1   10   -4   40 o  101.427   6.4765  119.187   14.980  117.817   20.351  120.806   22.131  100.359   8.9392  101.472   9.6293 -1.113449 13.13891 
1 1 1   10   -4   41 o   82.949   6.5002   80.004   12.262   67.948   16.897   93.415   17.822   75.633   9.9893   89.171   8.8342 -13.53805 13.33529 
1 1 1   10   -4   42 o  123.821   6.4688  178.060   18.298  169.298   24.981  188.205   26.879  119.942   9.1545  126.431   9.3396 -6.489250 13.07795 
1 1 1   10   -4   43 o  174.389   9.4590  359.420   37.673  359.420   37.673   0.0000   0.0000  174.389   9.4590  ?   ?  0.000000 9.458954 
1 1 1   10   -4   44 f  113.346   8.7172  152.398   22.477  152.398   22.477   0.0000   0.0000  113.346   8.7172  ?   ?  0.000000 8.717208 
1 1 1   10   -4   46 o   88.254   6.4281   91.769   12.916   82.691   17.447  102.777   19.213   82.490   9.3930   92.151   9.2184 -9.660797 13.16085 
1 1 1   10   -4   47 o   87.102   6.8889   90.184   13.644   89.509   17.910   91.118   21.061   85.558   9.2797   85.270   11.033 0.2877274 14.41629 
1 1 1   10   -4   48 o   98.802   12.816  127.167   28.344   0.0000   0.0000  127.167   28.344  ?   ?    98.802   12.816 0.000000 12.81551 
1 1 1   10   -4   49 o   94.760   14.293  121.831   30.084   0.0000   0.0000  121.831   30.084  ?   ?    94.760   14.293 0.000000 14.29309 
1 1 1   10   -4   50 o   34.257   11.158   15.118   10.053   1.1482   11.526   59.545   20.555   25.134   10.878   65.054   14.184 -39.92092 17.87498 
1 1 1   10   -4   51 o   31.076   11.180   11.776   10.158   13.716   11.718   5.9081   20.375   33.130   11.996   32.901   14.349 0.2294235 18.70304 
1 1 1   10   -4   52 o   37.560   10.973   19.063   10.038   10.016   11.452   49.055   20.852   30.179   11.661   56.555   15.585 -26.37628 19.46482 
1 1 1   10   -3    0 o   31.851   9.6649   11.687   7.6725   0.0000   0.0000   11.687   7.6725  ?   ?    31.851   9.6649 0.000000 9.664922 
1 1 1   10   -3    1 o  184.867   10.300  393.509   43.478   0.0000   0.0000  393.509   43.478  ?   ?   184.867   10.300 0.000000 10.29990 
1 1 1   10   -3    2 o  390.055   14.949  1751.87  133.421   0.0000   0.0000  1751.87  133.421  ?   ?   390.055   14.949 0.000000 14.94878 
1 1 1   10   -3    3 o  468.595   17.088  2530.64  183.259   0.0000   0.0000  2530.64  183.259  ?   ?   468.595   17.088 0.000000 17.08825 
1 1 1   10   -3    4 o  825.060   19.392  7844.35  366.788  8013.23  518.035  7674.59  519.399  831.321   27.219  813.311   27.899 18.00946 38.97752 
1 1 1   10   -3    5 o  273.222   8.4296  857.332   52.735  823.293   74.160  892.151   75.005  267.454   12.127  278.467   11.776 -11.01315 16.90377 
1 1 1   10   -3    6 o  652.518   15.681  4897.38  234.561  5062.13  331.482  4732.15  331.958  661.965   21.874  639.817   22.668 22.14850 31.50085 
1 1 1   10   -3    7 o  778.813   18.344  6985.87  327.516  7148.52  462.888  6822.81  463.467  785.600   25.737  767.269   26.389 18.33032 36.86151 
1 1 1   10   -3    8 o  667.417   15.962  5124.50  244.218  5191.71  344.972  5056.96  345.782  670.208   22.485  661.357   22.841 8.851868 32.05138 
1 1 1   10   -3    9 o  330.111   9.3063  1251.60   70.356  1341.11   99.136  1160.77   99.866  341.432   12.688  317.507   13.753 23.92566 18.71153 
1 1 1   10   -3   10 f  276.263   8.3348  876.453   52.725  835.580   74.150  918.254   74.987  269.459   12.034  282.538   11.602 -13.07904 16.71610 
1 1 1   10   -3   11 o  629.156   15.099  4551.04  217.775  4436.28  307.407  4666.67  308.555  619.802   21.669  635.812   21.199 -16.00970 30.31368 
1 1 1   10   -3   12 o  752.477   17.703  6515.27  305.381  6569.15  431.177  6461.04  432.573  753.739   24.988  747.427   25.282 6.311768 35.54730 
1 1 1   10   -3   13 o  344.080   9.4171  1359.37   74.211  1318.12  104.199  1401.83  105.718  338.508   13.454  349.127   13.233 -10.61923 18.87129 
1 1 1   10   -3   14 o  360.295   9.6804  1490.35   79.883  1432.75  112.049  1549.89  113.919  352.952   13.875  367.146   13.558 -14.19330 19.39969 
1 1 1   10   -3   15 o  1060.80   24.354 12961.73  592.261 13091.53  836.496 12831.25  838.674  1062.99   34.372  1052.22   34.817 10.77686 48.92483 
1 1 1   10   -3   16 o  170.214   6.5932  332.694   25.678  336.847   35.565  328.171   37.114  171.135   9.0981  168.876   9.6266 2.259842 13.24559 
1 1 1   10   -3   17 o  357.018   13.438  1464.82  109.788  1464.82  109.788   0.0000   0.0000  357.018   13.438  ?   ?  0.000000 13.43826 
1 1 1   10   -3   18 o  456.231   16.139  2392.88  168.532  2392.88  168.532   0.0000   0.0000  456.231   16.139  ?   ?  0.000000 16.13921 
1 1 1   10   -3   19 o  681.174   16.046  5327.79  250.570  5252.89  353.121  5403.75  355.611  675.381   22.840  685.044   22.675 -9.662842 32.18467 
1 1 1   10   -3   20 o  439.608   15.623  2221.87  157.193  2221.87  157.193   0.0000   0.0000  439.608   15.623  ?   ?  0.000000 15.62280 
1 1 1   10   -3   21 o  408.047   10.466  1911.42   97.819  1877.25  137.124  1946.84  139.583  404.066   14.829  411.498   14.821 -7.431763 20.96541 
1 1 1   10   -3   22 o  1218.19   27.770 17128.97  775.529 16959.70  1095.37 17299.10  1098.16  1207.19   39.634  1219.36   39.337 -12.16882 55.84180 
1 1 1   10   -3   23 o  1147.61   37.537 15337.16  986.223   0.0000   0.0000 15337.16  986.223  ?   ?   1147.61   37.537 0.000000 37.53748 
1 1 1   10   -3   24 o  766.624   25.546  6799.75  448.325   0.0000   0.0000  6799.75  448.325  ?   ?   766.624   25.546 0.000000 25.54573 
1 1 1   10   -3   25 o  868.068   28.779  8760.68  571.907   0.0000   0.0000  8760.68  571.907  ?   ?   868.068   28.779 0.000000 28.77885 
1 1 1   10   -3   26 o  908.006   21.042  9535.37  437.995  9541.80  618.036  9528.87  620.811  903.764   29.871  903.061   30.029 0.7028809 42.35648 
1 1 1   10   -3   27 o  489.338   12.065  2754.73  135.348  2689.45  190.082  2821.87  192.768  482.292   17.220  494.080   17.045 -11.78836 24.22900 
1 1 1   10   -3   28 o  226.227   7.2769  588.179   37.690  599.554   52.215  575.807   54.459  228.140   10.008  223.492   10.660 4.648056 14.62190 
1 1 1   10   -3   29 o  356.251   9.4615  1460.47   77.203  1347.09  107.928  1579.27  110.479  341.365   13.820  369.821   13.052 -28.45636 19.00916 
1 1 1   10   -3   30 o  220.009   7.2339  556.646   36.435  582.021   50.571  529.256   52.540  224.664   9.8429  214.093   10.739 10.57138 14.56763 
1 1 1   10   -3   31 o   92.523   6.1218   98.728   12.912   98.008   17.744   99.539   18.823   91.918   8.5178   92.579   8.9817 -0.6602325 12.37838 
1 1 1   10   -3   32 o  367.049   13.736  1562.53  115.378  1562.53  115.378   0.0000   0.0000  367.049   13.736  ?   ?  0.000000 13.73617 
1 1 1   10   -3   33 o  214.751   10.002  533.171   49.106  533.171   49.106   0.0000   0.0000  214.751   10.002  ?   ?  0.000000 10.00218 
1 1 1   10   -3   34 f   63.605   6.6853   47.034   9.6025   36.125   13.357   58.700   13.814   54.941   10.990   70.844   8.6874 -15.90311 14.00867 
1 1 1   10   -3   35 o  369.817   9.8842  1581.39   83.722  1610.07  117.176  1551.47  119.663  371.642   13.777  364.550   14.347 7.091827 19.89090 
1 1 1   10   -3   36 o  133.089   6.3598  204.234   19.348  212.510   26.699  195.084   28.076  135.432   8.6446  129.587   9.5174 5.845612 12.85731 
1 1 1   10   -3   37 o   38.697   8.9296   17.989   7.7606   31.019   10.894   4.5622   11.058   50.958   9.6791   28.203   11.286 22.75533 14.86780 
1 1 1   10   -3   38 o  160.254   9.6855  298.595   35.416   0.0000   0.0000  298.595   35.416  ?   ?   160.254   9.6855 0.000000 9.685465 
1 1 1   10   -3   39 o  213.656   7.2888  527.453   35.648  521.099   49.285  534.425   51.624  211.559   10.192  214.135   10.549 -2.576477 14.66824 
1 1 1   10   -3   40 o   99.765   6.4101  115.290   14.583  109.102   20.026  122.275   21.277   96.508   9.1614  102.211   9.1782 -5.703186 12.96811 
1 1 1   10   -3   41 o  147.427   6.5686  251.706   22.144  262.580   30.317  239.268   32.422  149.964   8.8579  142.779   9.9682 7.185699 13.33518 
1 1 1   10   -3   42 o  174.757   9.4280  358.695   37.631  358.695   37.631   0.0000   0.0000  174.757   9.4280  ?   ?  0.000000 9.427977 
1 1 1   10   -3   43 f  143.958   9.7929  245.638   32.126   0.0000   0.0000  245.638   32.126  ?   ?   143.958   9.7929 0.000000 9.792933 
1 1 1   10   -3   44 o   75.080   10.401   68.363   17.422   0.0000   0.0000   68.363   17.422  ?   ?    75.080   10.401 0.000000 10.40142 
1 1 1   10   -3   45 o   57.544   9.6152   40.480   12.237   40.480   12.237   0.0000   0.0000   57.544   9.6152  ?   ?  0.000000 9.615181 
1 1 1   10   -3   46 o   75.748   9.2708   69.705   15.763   69.705   15.763   0.0000   0.0000   75.748   9.2708  ?   ?  0.000000 9.270813 
1 1 1   10   -3   47 o   38.224   10.367   18.523   9.3117   20.280   11.078   14.294   17.187   39.815   11.498   37.078   14.297 2.736832 18.34664 
1 1 1   10   -3   48 o  122.233   7.0761  178.238   19.744  142.892   25.011  236.690   32.162  107.065   10.318  138.063   10.235 -30.99820 14.53284 
1 1 1   10   -3   49 o   24.104   11.448 -16.3692   17.137   0.0000   0.0000 -16.3692   17.137  ?   ?    24.104   11.448 0.000000 11.44814 
1 1 1   10   -3   50 o  103.426   12.923  143.611   29.973   0.0000   0.0000  143.611   29.973  ?   ?   103.426   12.923 0.000000 12.92298 
1 1 1   10   -3   51 o   21.140   9.1578   0.3509   8.1826  -1.9250   9.8728   5.3440   14.624   21.748   9.7118   29.429   12.483 -7.681288 15.81615 
1 1 1   10   -3   52 o   25.376   9.8209   6.3288   8.1318   2.3622   10.742   11.654   12.446   24.824   10.620   31.795   12.190 -6.970701 16.16732 
1 1 1   10   -2    0 o  189.594   10.469  413.893   45.326   0.0000   0.0000  413.893   45.326  ?   ?   189.594   10.469 0.000000 10.46922 
1 1 1   10   -2    1 o  200.152   10.596  461.198   48.445   0.0000   0.0000  461.198   48.445  ?   ?   200.152   10.596 0.000000 10.59589 
1 1 1   10   -2    2 o  291.685   12.488  979.159   83.312   0.0000   0.0000  979.159   83.312  ?   ?   291.685   12.488 0.000000 12.48815 
1 1 1   10   -2    3 o  892.089   29.725  9244.13  607.043   0.0000   0.0000  9244.13  607.043  ?   ?   892.089   29.725 0.000000 29.72480 
1 1 1   10   -2    4 o  533.730   18.920  3285.35  231.126   0.0000   0.0000  3285.35  231.126  ?   ?   533.730   18.920 0.000000 18.91971 
1 1 1   10   -2    5 o  409.227   15.465  1928.54  144.821   0.0000   0.0000  1928.54  144.821  ?   ?   409.227   15.465 0.000000 15.46502 
1 1 1   10   -2    6 o  220.961   7.6395  560.745   38.639  560.049   54.319  561.458   54.975  220.607   10.773  220.875   10.891 -0.2684784 15.31903 
1 1 1   10   -2    7 o  195.206   7.2454  437.693   32.367  431.434   45.566  444.066   45.985  193.594   10.304  196.421   10.248 -2.826080 14.53256 
1 1 1   10   -2    8 o  219.812   7.5474  554.920   37.975  574.589   53.500  534.946   53.913  223.478   10.472  215.575   10.945 7.903198 15.14788 
1 1 1   10   -2    9 o  747.994   17.647  6441.98  302.601  6199.15  427.484  6685.85  428.401  731.536   25.530  760.020   24.621 -28.48352 35.46773 
1 1 1   10   -2   10 o  742.444   17.541  6346.21  298.552  6380.21  421.703  6312.04  422.732  742.393   24.813  738.353   25.011 4.039551 35.23132 
1 1 1   10   -2   11 o  355.755   9.7192  1453.68   79.191  1405.49  111.499  1502.74  112.494  349.418   13.948  361.359   13.604 -11.94150 19.48343 
1 1 1   10   -2   12 o  304.618   8.7895  1065.57   61.315  1041.71   86.179  1090.04   87.256  300.895   12.521  307.820   12.390 -6.924438 17.61520 
1 1 1   10   -2   13 o  417.127   10.809  1998.51  103.269  1947.68  145.342  2050.34  146.758  411.338   15.441  422.082   15.192 -10.74402 21.66124 
1 1 1   10   -2   14 o  585.830   14.167  3942.02  190.261  3955.45  268.184  3928.42  269.965  585.884   19.997  583.844   20.201 2.039612 28.42419 
1 1 1   10   -2   15 o  361.953   9.7258  1504.02   80.628  1494.18  113.050  1514.20  115.026  360.488   13.705  362.888   13.852 -2.399292 19.48604 
1 1 1   10   -2   16 o  104.641   6.0129  125.957   14.363  109.080   19.809  144.668   20.858   97.107   9.0006  112.018   8.1786 -14.91122 12.16145 
1 1 1   10   -2   17 o  490.990   12.181  2766.04  137.101  2789.65  192.710  2741.83  195.093  492.544   17.093  488.265   17.458 4.279205 24.43242 
1 1 1   10   -2   18 o  461.149   16.294  2444.83  171.980  2444.83  171.980   0.0000   0.0000  461.149   16.294  ?   ?  0.000000 16.29377 
1 1 1   10   -2   19 o  537.547   18.465  3323.60  227.204  3323.60  227.204   0.0000   0.0000  537.547   18.465  ?   ?  0.000000 18.46486 
1 1 1   10   -2   20 o  1031.54   33.593 12308.30  793.336 12308.30  793.336   0.0000   0.0000  1031.54   33.593  ?   ?  0.000000 33.59333 
1 1 1   10   -2   21 f  1336.11   30.355 20610.78  929.763 20226.41  1313.43 20996.86  1316.34  1317.90   43.533  1343.14   42.806 -25.23987 61.05324 
1 1 1   10   -2   22 o  1568.57   51.238 28884.04  1839.95   0.0000   0.0000 28884.04  1839.95  ?   ?   1568.57   51.238 0.000000 51.23754 
1 1 1   10   -2   23 o  681.273   16.078  5334.17  251.107  5372.31  353.650  5295.39  356.607  682.446   22.636  677.469   22.995 4.977234 32.26717 
1 1 1   10   -2   24 o  660.563   15.631  5016.51  236.696  5015.70  333.231  5017.33  336.266  659.164   22.083  659.229   22.283 -0.6512451E-01 31.37206 
1 1 1   10   -2   25 o  437.127   15.808  2201.45  158.151   0.0000   0.0000  2201.45  158.151  ?   ?   437.127   15.808 0.000000 15.80818 
1 1 1   10   -2   26 o  718.349   24.172  5989.26  397.490   0.0000   0.0000  5989.26  397.490  ?   ?   718.349   24.172 0.000000 24.17190 
1 1 1   10   -2   27 o  382.464   9.9846  1681.92   87.468  1659.95  122.359  1704.87  125.083  379.371   14.094  384.456   14.217 -5.084686 20.01883 
1 1 1   10   -2   28 o  674.626   15.926  5256.20  246.304  5031.19  346.853  5485.07  349.820  656.940   23.067  686.358   22.262 -29.41815 32.05782 
1 1 1   10   -2   29 o  475.737   11.858  2607.16  129.328  2625.99  181.555  2587.76  184.269  476.017   16.663  472.417   17.043 3.600739 23.83520 
1 1 1   10   -2   30 o  369.329   9.7602  1570.79   82.564  1531.30  115.465  1612.11  118.107  363.792   13.871  373.291   13.825 -9.499298 19.58407 
1 1 1   10   -2   31 f  283.057   8.2242  922.099   53.309  903.108   74.203  942.357   76.637  279.564   11.603  285.559   11.732 -5.995056 16.50093 
1 1 1   10   -2   32 o  266.260   7.9686  816.146   48.585  813.504   67.605  818.967   69.870  265.281   11.141  266.103   11.481 -0.8216248 15.99796 
1 1 1   10   -2   33 o   92.833   6.1909   99.460   13.100  102.099   18.037   96.514   19.057   93.787   8.4809   91.051   9.2586 2.735840 12.55578 
1 1 1   10   -2   34 o  293.052   11.846  996.064   79.420  996.064   79.420   0.0000   0.0000  293.052   11.846  ?   ?  0.000000 11.84629 
1 1 1   10   -2   35 o  126.558   8.6974  185.580   25.080  185.580   25.080   0.0000   0.0000  126.558   8.6974  ?   ?  0.000000 8.697362 
1 1 1   10   -2   36 o  274.966   8.1647  872.579   51.409  857.593   71.451  888.664   74.024  271.682   11.498  276.501   11.705 -4.819000 16.40758 
1 1 1   10   -2   37 o  323.865   9.0286  1212.99   66.967  1183.47   93.294  1244.36   96.183  318.476   12.805  326.547   12.874 -8.070343 18.15734 
1 1 1   10   -2   38 o  458.713   11.660  2450.68  122.512  2375.58  171.620  2528.72  174.945  447.875   16.745  462.288   16.534 -14.41275 23.53238 
1 1 1   10   -2   39 o  141.493   9.5425  233.177   30.772   0.0000   0.0000  233.177   30.772  ?   ?   141.493   9.5425 0.000000 9.542513 
1 1 1   10   -2   40 o  236.923   11.193  657.339   60.622   0.0000   0.0000  657.339   60.622  ?   ?   236.923   11.193 0.000000 11.19322 
1 1 1   10   -2   41 o  147.257   6.5652  251.090   22.107  231.804   30.002  274.002   32.700  140.740   9.3520  153.059   9.3643 -12.31987 13.23443 
1 1 1   10   -2   42 o  134.859   6.4514  211.033   19.887  209.562   26.983  212.784   29.425  133.671   8.8553  134.430   9.6115 -0.7589874 13.06895 
1 1 1   10   -2   43 o   69.943   10.271   58.980   15.978   0.0000   0.0000   58.980   15.978  ?   ?    69.943   10.271 0.000000 10.27104 
1 1 1   10   -2   44 o   92.893   6.4987  100.939   13.752  100.293   18.444  101.748   20.637   91.806   8.8739   92.056   9.9361 -0.2495117 13.32189 
1 1 1   10   -2   45 o  134.979   9.8821  219.055   30.366   0.0000   0.0000  219.055   30.366  ?   ?   134.979   9.8821 0.000000 9.882060 
1 1 1   10   -2   47 f   94.164   9.4143  108.276   20.050  108.276   20.050   0.0000   0.0000   94.164   9.4143  ?   ?  0.000000 9.414309 
1 1 1   10   -2   48 o   77.574   7.6241   72.554   13.383   82.182   17.026   56.987   21.650   81.688   9.2547   64.340   14.962 17.34853 17.59327 
1 1 1   10   -2   49 o   56.406   8.3386   39.213   10.458   31.346   13.679   50.283   16.225   48.493   12.291   62.023   11.843 -13.53035 17.06778 
1 1 1   10   -2   50 o   41.512   13.383   23.549   14.484   0.0000   0.0000   23.549   14.484  ?   ?    41.512   13.383 0.000000 13.38292 
1 1 1   10   -2   51 o   44.919   14.294   29.247   16.562   0.0000   0.0000   29.247   16.562  ?   ?    44.919   14.294 0.000000 14.29361 
1 1 1   10   -2   52 o   30.156   10.256   11.406   8.4745   13.531   10.991   8.2894   13.308   32.715   11.645   30.115   12.262 2.600348 16.91060 
1 1 1   10   -1    0 o  652.852   22.435  4926.30  335.264   0.0000   0.0000  4926.30  335.264  ?   ?   652.852   22.435 0.000000 22.43463 
1 1 1   10   -1    1 o  474.633   17.280  2596.61  187.710   0.0000   0.0000  2596.61  187.710  ?   ?   474.633   17.280 0.000000 17.28048 
1 1 1   10   -1    2 o  998.948   33.108 11624.53  757.147   0.0000   0.0000 11624.53  757.147  ?   ?   998.948   33.108 0.000000 33.10842 
1 1 1   10   -1    3 o  327.008   13.322  1230.69   99.662   0.0000   0.0000  1230.69   99.662  ?   ?   327.008   13.322 0.000000 13.32241 
1 1 1   10   -1    4 o  794.797   26.689  7317.98  485.594   0.0000   0.0000  7317.98  485.594  ?   ?   794.797   26.689 0.000000 26.68915 
1 1 1   10   -1    5 o  534.704   18.945  3296.92  231.857   0.0000   0.0000  3296.92  231.857  ?   ?   534.704   18.945 0.000000 18.94501 
1 1 1   10   -1    6 o  582.348   20.318  3913.35  270.833   0.0000   0.0000  3913.35  270.833  ?   ?   582.348   20.318 0.000000 20.31818 
1 1 1   10   -1    7 o  368.341   14.340  1561.81  120.853   0.0000   0.0000  1561.81  120.853  ?   ?   368.341   14.340 0.000000 14.33968 
1 1 1   10   -1    8 o  590.229   14.378  4004.47  194.547  4003.73  274.834  4005.22  275.429  588.983   20.386  589.084   20.426 -0.1014404 28.85839 
1 1 1   10   -1    9 o  483.098   12.218  2682.45  135.202  2735.50  190.884  2629.04  191.528  487.216   17.117  477.568   17.524 9.647980 24.49653 
1 1 1   10   -1   10 o  463.471   11.814  2468.78  125.415  2520.42  176.928  2416.64  177.804  467.699   16.528  457.892   16.968 9.807404 23.68713 
1 1 1   10   -1   11 f  475.081   12.020  2594.07  130.801  2547.06  184.453  2641.64  185.511  470.092   17.145  478.784   16.928 -8.692383 24.09386 
1 1 1   10   -1   12 o  1204.65   27.702 16812.16  765.009 17033.45  1081.25 16590.34  1082.53  1205.58   39.175  1189.39   39.758 16.19128 55.81543 
1 1 1   10   -1   13 o  368.071   9.9206  1555.93   83.632  1512.19  117.668  1600.58  118.888  362.480   14.188  372.966   13.929 -10.48633 19.88271 
1 1 1   10   -1   14 o   77.339   6.0643   69.008   10.666   49.490   14.746   90.422   15.446   64.883   10.254   88.456   7.6934 -23.57336 12.81955 
1 1 1   10   -1   15 o  748.076   17.600  6433.31  301.824  6573.83  425.847  6291.47  427.846  754.746   24.645  738.202   25.320 16.54364 35.33382 
1 1 1   10   -1   16 o  1119.31   25.606 14436.23  657.046 14261.18  927.950 14612.23  930.461  1108.91   36.553  1122.61   36.202 -13.70374 51.44644 
1 1 1   10   -1   17 o  665.643   15.748  5087.58  240.311  4927.18  338.603  5250.38  341.114  654.073   22.616  675.285   22.065 -21.21228 31.59651 
1 1 1   10   -1   18 o  858.914   19.794  8478.00  389.746  8004.30  549.750  8956.68  552.630  832.876   28.836  881.370   27.384 -48.49377 39.76743 
1 1 1   10   -1   19 o  1168.98   37.952 15830.83  1015.71 15830.83  1015.71   0.0000   0.0000  1168.98   37.952  ?   ?  0.000000 37.95236 
1 1 1   10   -1   20 o  414.850   14.955  1978.36  141.994  1978.36  141.994   0.0000   0.0000  414.850   14.955  ?   ?  0.000000 14.95512 
1 1 1   10   -1   22 o  855.224   19.791  8412.07  388.004  8347.71  547.144  8477.18  550.311  850.026   28.117  856.612   28.062 -6.586365 39.72423 
1 1 1   10   -1   23 o  293.151   8.4137  986.547   56.484  1046.39   78.579  922.562   81.250  301.732   11.381  283.201   12.546 18.53134 16.93873 
1 1 1   10   -1   24 f  674.148   15.985  5225.31  247.046  5391.14  347.757  5056.35  351.016  683.430   22.226  661.645   23.178 21.78552 32.11242 
1 1 1   10   -1   25 o  366.628   9.7069  1543.96   81.512  1563.22  113.799  1523.67  116.811  368.550   13.492  363.791   14.033 4.758606 19.46680 
1 1 1   10   -1   26 o  210.298   10.271  509.147   49.365   0.0000   0.0000  509.147   49.365  ?   ?   210.298   10.271 0.000000 10.27071 
1 1 1   10   -1   27 o  347.355   13.440  1391.03  106.821   0.0000   0.0000  1391.03  106.821  ?   ?   347.355   13.440 0.000000 13.44013 
1 1 1   10   -1   28 o  235.425   7.4468  636.965   40.140  652.168   55.651  620.478   57.951  237.948   10.226  232.002   10.927 5.945663 14.96547 
1 1 1   10   -1   29 o  454.659   11.488  2381.88  119.642  2473.62  167.792  2286.99  170.643  462.250   15.858  444.182   16.788 18.06766 23.09363 
1 1 1   10   -1   30 o  357.283   9.5631  1469.72   78.256  1479.90  109.308  1459.03  112.085  357.763   13.351  355.124   13.794 2.639069 19.19726 
1 1 1   10   -1   31 o  234.330   7.4645  631.686   40.047  659.622   55.508  601.358   57.835  239.098   10.150  228.124   11.092 10.97313 15.03543 
1 1 1   10   -1   32 o  190.742   6.8307  418.608   29.820  414.699   41.175  422.920   43.245  189.513   9.5079  191.329   9.8931 -1.816498 13.72131 
1 1 1   10   -1   33 o  243.687   7.6164  683.831   42.496  685.905   58.896  681.578   61.378  243.536   10.574  242.664   11.062 0.8722839 15.30350 
1 1 1   10   -1   34 o   98.427   6.1914  111.792   13.900  124.216   19.134   97.910   20.225  103.538   8.1264   91.595   9.7835 11.94376 12.71829 
1 1 1   10   -1   35 o  172.865   9.3114  345.909   36.763  345.909   36.763   0.0000   0.0000  172.865   9.3114  ?   ?  0.000000 9.311369 
1 1 1   10   -1   36 o  127.417   8.6920  188.201   25.237  188.201   25.237   0.0000   0.0000  127.417   8.6920  ?   ?  0.000000 8.692004 
1 1 1   10   -1   37 o  311.378   8.7963  1120.76   62.727  1078.21   87.198  1166.40   90.301  304.087   12.536  316.324   12.477 -12.23633 17.68664 
1 1 1   10   -1   38 o  171.625   6.7715  339.890   26.590  324.188   36.512  357.620   38.799  167.047   9.5746  175.449   9.6840 -8.401764 13.61813 
1 1 1   10   -1   39 o  270.239   8.1805  844.987   50.621  845.490   70.112  844.439   73.162  269.142   11.389  268.752   11.905 0.3903198 16.47527 
1 1 1   10   -1   40 f  254.647   11.616  760.242   67.632   0.0000   0.0000  760.242   67.632  ?   ?   254.647   11.616 0.000000 11.61614 
1 1 1   10   -1   42 o   69.875   6.8889   57.131   10.892   57.786   14.628   56.315   16.315   69.681   9.3970   68.391   10.761 1.289650 14.28676 
1 1 1   10   -1   43 o   27.156   10.364   6.2705   8.9691   0.0000   0.0000   6.2705   8.9691  ?   ?    27.156   10.364 0.000000 10.36411 
1 1 1   10   -1   44 o  110.299   6.3572  141.990   16.006  142.723   21.370  141.055   24.159  109.795   8.5577  108.612   9.8085 1.183235 13.01693 
1 1 1   10   -1   45 o   91.198   6.3675   97.512   13.229   97.259   17.574   97.841   20.095   90.262   8.5967   89.959   9.9079 0.3033829 13.11751 
1 1 1   10   -1   46 o  109.473   6.8642  141.329   17.140  136.517   22.539  147.929   26.394  106.332   9.3411  109.933   10.605 -3.600662 14.13196 
1 1 1   10   -1   47 o  142.188   9.1626  244.961   29.707  244.961   29.707   0.0000   0.0000  142.188   9.1626  ?   ?  0.000000 9.162601 
1 1 1   10   -1   48 o   85.557   9.1380   89.887   17.646   89.887   17.646   0.0000   0.0000   85.557   9.1380  ?   ?  0.000000 9.137963 
1 1 1   10   -1   49 o   36.763   10.028   17.325   8.6833   10.600   11.316   26.955   13.542   31.305   11.709   44.881   12.631 -13.57603 17.22363 
1 1 1   10   -1   50 o   56.414   8.4439   39.624   10.585   48.891   13.822   26.482   16.460   61.792   10.107   43.593   14.282 18.19987 17.49659 
1 1 1   10   -1   51 o   68.268   13.415   65.107   20.246   0.0000   0.0000   65.107   20.246  ?   ?    68.268   13.415 0.000000 13.41513 
1 1 1   10   -1   52 o   40.092   13.468   22.565   14.614   0.0000   0.0000   22.565   14.614  ?   ?    40.092   13.468 0.000000 13.46849 
1 1 1   10    0    0 o  445.929   16.463  2291.41  168.004   0.0000   0.0000  2291.41  168.004  ?   ?   445.929   16.463 0.000000 16.46273 
1 1 1   10    0    1 o  438.158   16.277  2211.77  163.215   0.0000   0.0000  2211.77  163.215  ?   ?   438.158   16.277 0.000000 16.27747 
1 1 1   10    0    2 o  542.319   19.184  3392.30  238.133   0.0000   0.0000  3392.30  238.133  ?   ?   542.319   19.184 0.000000 19.18448 
1 1 1   10    0    3 f  323.454   13.261  1204.00   98.119   0.0000   0.0000  1204.00   98.119  ?   ?   323.454   13.261 0.000000 13.26060 
1 1 1   10    0    4 o  578.853   20.189  3865.13  267.495   0.0000   0.0000  3865.13  267.495  ?   ?   578.853   20.189 0.000000 20.18893 
1 1 1   10    0    5 f  453.006   16.627  2363.47  172.376   0.0000   0.0000  2363.47  172.376  ?   ?   453.006   16.627 0.000000 16.62687 
1 1 1   10    0    6 o  654.590   22.443  4948.18  336.279   0.0000   0.0000  4948.18  336.279  ?   ?   654.590   22.443 0.000000 22.44263 
1 1 1   10    0    7 o  633.511   21.820  4633.96  316.412   0.0000   0.0000  4633.96  316.412  ?   ?   633.511   21.820 0.000000 21.81966 
1 1 1   10    0    8 o  490.940   17.662  2777.92  198.453   0.0000   0.0000  2777.92  198.453  ?   ?   490.940   17.662 0.000000 17.66192 
1 1 1   10    0    9 o  242.561   11.280  677.040   62.553   0.0000   0.0000  677.040   62.553  ?   ?   242.561   11.280 0.000000 11.28026 
1 1 1   10    0   10 o  410.077   10.810  1932.11  101.537  2058.83  143.269  1804.23  143.925  422.889   14.801  395.707   15.898 27.18216 21.72161 
1 1 1   10    0   11 f  1165.18   26.848 15726.81  717.137 16058.82  1013.65 15394.09  1014.72  1170.80   37.816  1145.71   38.690 25.08972 54.10118 
1 1 1   10    0   12 o  774.343   18.221  6905.39  323.439  6900.36  456.783  6910.44  458.044  771.801   25.853  772.348   25.907 -0.5473022 36.59992 
1 1 1   10    0   13 o  258.671   8.0700  768.352   47.796  796.599   67.057  739.183   68.142  263.174   11.140  253.443   11.760 9.730591 16.19900 
1 1 1   10    0   14 o  279.532   8.3688  897.174   53.568  876.547   75.138  918.495   76.391  276.052   11.901  282.599   11.818 -6.546844 16.77188 
1 1 1   10    0   15 f  314.209   8.9102  1133.43   64.116  1086.98   89.830  1181.68   91.541  307.434   12.774  320.592   12.479 -13.15811 17.85796 
1 1 1   10    0   16 o  188.027   6.9337  405.949   29.836  419.164   41.483  391.788   42.944  190.922   9.5078  184.520   10.192 6.402649 13.93808 
1 1 1   10    0   17 o  217.558   7.2984  543.345   36.348  544.635   50.484  541.957   52.377  217.664   10.145  217.101   10.556 0.5630188 14.64064 
1 1 1   10    0   18 o  186.098   9.4690  398.229   40.264  398.229   40.264   0.0000   0.0000  186.098   9.4690  ?   ?  0.000000 9.469018 
1 1 1   10    0   19 o  1196.81   27.412 16500.69  752.084 17046.47  1062.04 15951.67  1065.18  1212.99   38.241  1172.87   39.673 40.11560 55.10295 
1 1 1   10    0   20 o  572.304   19.746  3769.06  258.674   0.0000   0.0000  3769.06  258.674  ?   ?   572.304   19.746 0.000000 19.74596 
1 1 1   10    0   21 o  1114.64   36.254 14400.26  925.148 14400.26  925.148   0.0000   0.0000  1114.64   36.254  ?   ?  0.000000 36.25409 
1 1 1   10    0   22 o  757.127   25.059  6613.23  434.350  6613.23  434.350   0.0000   0.0000  757.127   25.059  ?   ?  0.000000 25.05943 
1 1 1   10    0   23 o  201.734   6.9520  467.255   32.102  478.099   44.193  455.139   46.711  203.921   9.4794  198.898   10.279 5.022614 13.98299 
1 1 1   10    0   24 o  594.262   14.228  4057.59  193.829  4000.32  272.354  4116.37  275.911  588.995   20.201  597.492   20.173 -8.497009 28.54823 
1 1 1   10    0   25 o  414.500   10.565  1973.85  100.312  1872.24  140.163  2080.54  143.624  403.183   15.192  425.106   14.760 -21.92239 21.18144 
1 1 1   10    0   26 o  153.474   6.3012  270.641   22.122  250.722   30.095  294.056   32.629  147.516   8.9414  159.800   8.9427 -12.28319 12.64595 
1 1 1   10    0   27 o  133.270   9.1256  204.933   27.712   0.0000   0.0000  204.933   27.712  ?   ?   133.270   9.1256 0.000000 9.125581 
1 1 1   10    0   28 o  263.235   11.442  798.770   68.879   0.0000   0.0000  798.770   68.879  ?   ?   263.235   11.442 0.000000 11.44152 
1 1 1   10    0   29 o  287.421   12.021  953.316   79.028   0.0000   0.0000  953.316   79.028  ?   ?   287.421   12.021 0.000000 12.02056 
1 1 1   10    0   30 o   63.389   6.3913   46.600   9.1609   51.455   12.629   41.209   13.309   66.367   8.4953   59.001   10.209 7.366333 13.28136 
1 1 1   10    0   31 o   77.157   6.1306   68.786   10.755   69.948   14.762   67.471   15.700   77.535   8.4411   76.025   9.1948 1.510475 12.48189 
1 1 1   10    0   32 o  396.448   10.358  1813.14   94.056  1848.68  131.456  1775.86  134.630  399.135   14.390  390.961   15.050 8.174683 20.82236 
1 1 1   10    0   33 o  364.501   9.7547  1533.13   81.437  1547.65  113.631  1517.79  116.772  365.078   13.601  361.352   14.124 3.726196 19.60775 
1 1 1   10    0   34 o  385.456   10.153  1716.93   89.641  1703.11  125.160  1731.49  128.447  382.378   14.303  385.444   14.563 -3.065613 20.41229 
1 1 1   10    0   35 o  148.122   6.4460  252.802   21.836  276.539   30.009  226.094   31.832  154.644   8.4976  139.529   10.018 15.11531 13.13685 
1 1 1   10    0   36 o   84.407   8.7098   83.071   16.612   83.071   16.612   0.0000   0.0000   84.407   8.7098  ?   ?  0.000000 8.709764 
1 1 1   10    0   37 o  154.579   9.0944  277.063   32.085  277.063   32.085   0.0000   0.0000  154.579   9.0944  ?   ?  0.000000 9.094391 
1 1 1   10    0   38 o  222.882   7.3966  573.533   37.740  560.104   51.944  588.549   54.927  219.497   10.352  224.912   10.684 -5.414597 14.87638 
1 1 1   10    0   39 o  137.254   6.4564  217.551   20.258  218.033   27.592  216.988   29.837  136.964   8.8350  136.464   9.5988 0.4994202 13.04586 
1 1 1   10    0   40 o  116.036   8.7030  156.979   22.982  156.979   22.982   0.0000   0.0000  116.036   8.7030  ?   ?  0.000000 8.703036 
1 1 1   10    0   41 o   82.137   9.6180   79.696   17.768   0.0000   0.0000   79.696   17.768  ?   ?    82.137   9.6180 0.000000 9.617970 
1 1 1   10    0   42 o  184.506   10.339  401.380   43.555   0.0000   0.0000  401.380   43.555  ?   ?   184.506   10.339 0.000000 10.33871 
1 1 1   10    0   43 o   37.092   8.7940   16.767   7.3633   19.427   9.9761   13.584   10.914   39.797   10.703   34.613   11.639 5.184193 15.81242 
1 1 1   10    0   44 o   98.470   6.2246  113.168   13.979  102.932   18.712  126.097   21.029   93.025   8.8822  102.993   8.9970 -9.967590 12.64273 
1 1 1   10    0   45 o   95.534   6.5628  107.101   14.286  109.683   18.523  103.312   22.442   95.937   8.5104   92.011   10.848 3.926186 13.78779 
1 1 1   10    0   46 o   97.738   6.6535  112.557   14.819  103.073   19.363  125.966   23.024   92.336   9.2726  101.744   10.000 -9.407539 13.63765 
1 1 1   10    0   47 o  130.720   6.8003  202.107   20.308  206.569   26.977  196.273   30.852  130.613   9.0660  125.922   10.792 4.691162 14.09429 
1 1 1   10    0   48 o   75.993   7.0688   69.150   12.173   56.332   15.605   89.077   19.457   66.812   10.537   84.469   10.258 -17.65698 14.70579 
1 1 1   10    0   49 o   47.024   11.588   29.079   12.410   29.079   12.410   0.0000   0.0000   47.024   11.588  ?   ?  0.000000 11.58829 
1 1 1   10    0   50 o   73.217   7.5642   65.361   12.514   68.493   15.913   60.286   20.257   73.639   9.6591   65.955   13.840 7.683907 16.87719 
1 1 1   10    0   51 o   62.663   7.9548   48.708   11.170   57.786   14.465   35.300   17.580   67.180   9.6709   49.070   14.571 18.11045 17.48856 
1 1 1   10    0   52 o   68.748   7.8600   58.577   12.165   43.507   15.283   84.639   20.097   56.245   12.204   79.858   11.293 -23.61325 16.62725 
1 1 1   10    1    0 o  560.729   19.689  3628.56  252.696   0.0000   0.0000  3628.56  252.696  ?   ?   560.729   19.689 0.000000 19.68885 
1 1 1   10    1    1 o  473.435   17.211  2583.15  186.487   0.0000   0.0000  2583.15  186.487  ?   ?   473.435   17.211 0.000000 17.21124 
1 1 1   10    1    2 o  448.349   16.547  2315.70  169.781   0.0000   0.0000  2315.70  169.781  ?   ?   448.349   16.547 0.000000 16.54707 
1 1 1   10    1    3 o  607.815   21.076  4263.37  293.225   0.0000   0.0000  4263.37  293.225  ?   ?   607.815   21.076 0.000000 21.07600 
1 1 1   10    1    4 o  309.395   12.919  1101.35   91.427   0.0000   0.0000  1101.35   91.427  ?   ?   309.395   12.919 0.000000 12.91872 
1 1 1   10    1    5 o  181.645   10.226  379.866   42.410   0.0000   0.0000  379.866   42.410  ?   ?   181.645   10.226 0.000000 10.22600 
1 1 1   10    1    6 o  501.795   17.985  2901.13  206.550   0.0000   0.0000  2901.13  206.550  ?   ?   501.795   17.985 0.000000 17.98469 
1 1 1   10    1    7 o  276.944   12.184  882.452   77.163   0.0000   0.0000  882.452   77.163  ?   ?   276.944   12.184 0.000000 12.18381 
1 1 1   10    1    8 o  515.103   18.388  3058.70  216.787   0.0000   0.0000  3058.70  216.787  ?   ?   515.103   18.388 0.000000 18.38809 
1 1 1   10    1    9 o  327.926   13.340  1237.67  100.074   0.0000   0.0000  1237.67  100.074  ?   ?   327.926   13.340 0.000000 13.33988 
1 1 1   10    1   10 o  504.688   18.010  2936.86  208.040   0.0000   0.0000  2936.86  208.040  ?   ?   504.688   18.010 0.000000 18.01029 
1 1 1   10    1   11 o  264.847   8.2375  805.598   49.953  809.366   70.291  801.752   71.004  265.210   11.589  263.941   11.764 1.268433 16.51398 
1 1 1   10    1   12 o  541.852   13.381  3374.09  166.217  3552.89  234.523  3193.63  235.613  555.074   18.456  526.029   19.573 29.04437 26.90193 
1 1 1   10    1   13 o  302.065   8.8023  1047.84   60.888  1025.41   85.522  1070.90   86.708  298.519   12.525  305.089   12.424 -6.570129 17.64132 
1 1 1   10    1   14 o  313.800   8.9898  1130.72   64.603  1157.62   90.729  1103.06   92.009  317.250   12.500  309.629   12.991 7.620758 18.02823 
1 1 1   10    1   15 o  142.404   6.4952  233.025   21.148  246.641   29.437  218.500   30.403  146.367   8.8138  137.661   9.6958 8.705399 13.10316 
1 1 1   10    1   16 o  650.062   15.517  4853.69  231.239  4862.99  325.882  4844.27  328.174  649.655   21.913  648.371   22.111 1.283936 31.13023 
1 1 1   10    1   17 o  209.891   10.040  506.487   48.169  506.487   48.169   0.0000   0.0000  209.891   10.040  ?   ?  0.000000 10.04003 
1 1 1   10    1   18 o  151.757   6.4519  264.530   22.395  271.191   30.916  257.176   32.484  153.523   8.8214  149.440   9.5319 4.083221 12.98743 
1 1 1   10    1   19 o  667.706   15.768  5118.76  241.357  4919.29  339.683  5322.16  343.002  653.591   22.705  679.949   22.034 -26.35785 31.63914 
1 1 1   10    1   20 o  763.697   17.854  6700.29  312.584  6673.63  440.349  6727.38  443.792  760.899   25.280  763.943   25.376 -3.044617 35.81907 
1 1 1   10    1   21 o  396.569   10.324  1805.34   93.781  1795.41  130.986  1815.78  134.329  395.190   14.483  397.404   14.771 -2.214569 20.68626 
1 1 1   10    1   22 o  452.893   16.010  2359.15  165.955  2359.15  165.955   0.0000   0.0000  452.893   16.010  ?   ?  0.000000 16.00953 
1 1 1   10    1   23 o  1080.71   35.261 13567.52  872.401 13567.52  872.401   0.0000   0.0000  1080.71   35.261  ?   ?  0.000000 35.26062 
1 1 1   10    1   24 o  365.194   9.6531  1531.43   80.744  1462.65  112.453  1604.64  116.008  356.553   13.784  373.504   13.571 -16.95129 19.34336 
1 1 1   10    1   25 f  1012.82   23.265 11852.18  540.186 11636.52  761.875 12070.20  766.018  998.883   33.318  1017.57   32.881 -18.68945 46.81073 
1 1 1   10    1   26 o  514.385   12.579  3041.93  148.336  2966.33  207.829  3120.44  211.784  506.863   17.914  519.903   17.796 -13.03983 25.25082 
1 1 1   10    1   27 o  598.786   14.467  4130.26  198.589  4299.99  278.895  3955.68  282.842  609.271   19.995  583.973   21.163 25.29846 29.11452 
1 1 1   10    1   28 o  344.517   9.3400  1364.94   73.698  1386.43  102.520  1341.97  106.017  346.704   12.921  340.978   13.590 5.725555 18.75239 
1 1 1   10    1   29 o   70.096   9.2627   57.461   14.520   0.0000   0.0000   57.461   14.520  ?   ?    70.096   9.2627 0.000000 9.262738 
1 1 1   10    1   30 o  390.137   14.717  1762.63  131.387   0.0000   0.0000  1762.63  131.387  ?   ?   390.137   14.717 0.000000 14.71691 
1 1 1   10    1   31 f  281.612   8.2075  912.671   52.929  885.380   73.273  942.449   76.540  276.816   11.572  285.585   11.716 -8.768738 16.46748 
1 1 1   10    1   32 o  168.312   6.6087  325.976   25.450  333.307   34.942  317.693   37.142  169.919   9.0025  165.766   9.8179 4.152283 13.32050 
1 1 1   10    1   33 o  191.454   6.8869  421.947   30.177  428.617   41.392  414.379   44.091  192.610   9.4026  189.243   10.201 3.367096 13.87321 
1 1 1   10    1   34 o   18.943   7.7429   1.4359   5.3312   9.2259   7.2992  -7.4718   7.8052   28.924   9.5129   17.236   8.0409 11.68831 12.45596 
1 1 1   10    1   35 o  173.952   6.6860  348.605   26.612  336.546   36.419  362.422   38.983  170.495   9.3537  176.892   9.6496 -6.396317 13.43904 
1 1 1   10    1   36 o  261.355   7.9606  788.102   47.640  786.497   65.855  789.864   69.001  260.298   11.061  260.701   11.574 -0.4027710 16.01005 
1 1 1   10    1   37 o  315.111   12.454  1157.40   89.787  1157.40   89.787   0.0000   0.0000  315.111   12.454  ?   ?  0.000000 12.45389 
1 1 1   10    1   38 o  322.188   12.691  1213.26   93.549  1213.26   93.549   0.0000   0.0000  322.188   12.691  ?   ?  0.000000 12.69055 
1 1 1   10    1   39 o  143.654   9.0093  239.898   29.520  239.898   29.520   0.0000   0.0000  143.654   9.0093  ?   ?  0.000000 9.009280 
1 1 1   10    1   40 o  172.202   6.7989  342.850   26.787  350.877   36.484  333.463   39.454  173.592   9.2008  168.903   10.238 4.689072 13.76463 
1 1 1   10    1   41 o  157.034   9.8698  288.972   35.351   0.0000   0.0000  288.972   35.351  ?   ?   157.034   9.8698 0.000000 9.869808 
1 1 1   10    1   42 o   58.319   10.384   41.106   13.373   0.0000   0.0000   41.106   13.373  ?   ?    58.319   10.384 0.000000 10.38379 
1 1 1   10    1   43 o   55.371   11.224   37.680   13.759   0.0000   0.0000   37.680   13.759  ?   ?    55.371   11.224 0.000000 11.22424 
1 1 1   10    1   44 o   86.901   6.5532   88.419   12.959   78.913   16.562  103.424   20.809   81.291   9.0403   92.828   9.9328 -11.53710 13.43088 
1 1 1   10    1   45 f   86.596   6.7877   88.234   13.367   75.903   17.530  105.364   20.662   79.131   9.8780   93.442   9.7907 -14.31070 13.90796 
1 1 1   10    1   46 o   52.261   8.4299   33.214   9.7558   28.772   12.015   41.812   16.715   47.658   11.190   56.859   13.094 -9.201111 17.22387 
1 1 1   10    1   47 o   27.953   10.027   8.4365   8.1641   13.810   10.162  -1.3443   13.710   33.812   11.229   26.519   11.663 7.292961 16.18964 
1 1 1   10    1   48 o   58.535   7.9405   41.727   10.381   36.970   12.824   50.769   17.681   53.768   10.780   62.026   12.857 -8.257690 16.77806 
1 1 1   10    1   49 o   58.712   7.9985   42.184   10.486   41.003   13.463   44.007   16.718   56.485   10.791   57.244   13.033 -0.7597237 16.92027 
1 1 1   10    1   50 o   66.299   9.5708   55.590   14.126   55.590   14.126   0.0000   0.0000   66.299   9.5708  ?   ?  0.000000 9.570773 
1 1 1   10    1   51 o   43.766   10.846   25.618   10.827   25.618   10.827   0.0000   0.0000   43.766   10.846  ?   ?  0.000000 10.84616 
1 1 1   10    1   52 o   72.859   7.4433   65.212   12.258   61.444   15.666   71.161   19.684   68.737   10.255   72.264   12.324 -3.527412 16.03257 
1 1 1   10    2    0 f  349.176   13.884  1403.62  110.915   0.0000   0.0000  1403.62  110.915  ?   ?   349.176   13.884 0.000000 13.88399 
1 1 1   10    2    1 o  260.981   11.798  783.816   70.406   0.0000   0.0000  783.816   70.406  ?   ?   260.981   11.798 0.000000 11.79844 
1 1 1   10    2    2 o  644.843   22.147  4802.50  326.905   0.0000   0.0000  4802.50  326.905  ?   ?   644.843   22.147 0.000000 22.14691 
1 1 1   10    2    3 o  362.133   14.259  1509.26  118.142   0.0000   0.0000  1509.26  118.142  ?   ?   362.133   14.259 0.000000 14.25892 
1 1 1   10    2    4 o  243.336   11.467  681.277   63.789   0.0000   0.0000  681.277   63.789  ?   ?   243.336   11.467 0.000000 11.46729 
1 1 1   10    2    5 o  129.494   9.5361  193.452   28.110   0.0000   0.0000  193.452   28.110  ?   ?   129.494   9.5361 0.000000 9.536098 
1 1 1   10    2    6 o  388.669   14.892  1738.64  132.444   0.0000   0.0000  1738.64  132.444  ?   ?   388.669   14.892 0.000000 14.89212 
1 1 1   10    2    7 o  602.083   20.873  4182.36  287.666   0.0000   0.0000  4182.36  287.666  ?   ?   602.083   20.873 0.000000 20.87329 
1 1 1   10    2    8 o  596.571   20.738  4107.15  283.186   0.0000   0.0000  4107.15  283.186  ?   ?   596.571   20.738 0.000000 20.73819 
1 1 1   10    2    9 o  528.991   18.795  3227.31  227.562   0.0000   0.0000  3227.31  227.562  ?   ?   528.991   18.795 0.000000 18.79505 
1 1 1   10    2   10 o  694.747   23.651  5583.53  376.131   0.0000   0.0000  5583.53  376.131  ?   ?   694.747   23.651 0.000000 23.65088 
1 1 1   10    2   11 o  395.290   15.030  1799.71  135.948   0.0000   0.0000  1799.71  135.948  ?   ?   395.290   15.030 0.000000 15.02967 
1 1 1   10    2   12 o  645.515   22.111  4815.94  326.711   0.0000   0.0000  4815.94  326.711  ?   ?   645.515   22.111 0.000000 22.11055 
1 1 1   10    2   13 o  201.341   7.2726  465.602   33.512  461.167   46.924  470.219   47.878  200.176   10.260  202.128   10.367 -1.951736 14.58563 
1 1 1   10    2   14 o  748.829   17.667  6452.05  303.281  6447.89  428.125  6456.24  429.686  746.739   25.045  747.203   25.121 -0.4642944 35.47241 
1 1 1   10    2   15 o  523.705   12.936  3149.13  155.303  3030.14  218.704  3270.17  220.570  512.906   18.631  532.933   18.080 -20.02667 25.96185 
1 1 1   10    2   16 o  1373.58   44.773 22022.49  1407.97 22022.49  1407.97   0.0000   0.0000  1373.58   44.773  ?   ?  0.000000 44.77332 
1 1 1   10    2   17 o  184.760   6.9142  391.964   29.233  380.138   40.511  404.812   42.227  181.786   9.7568  187.603   9.8533 -5.817093 13.86655 
1 1 1   10    2   18 o   95.973   6.0207  106.017   13.179   94.803   18.034  118.872   19.308   90.494   8.8045  101.468   8.3750 -10.97433 12.15152 
1 1 1   10    2   19 o  634.095   21.618  4628.58  313.786   0.0000   0.0000  4628.58  313.786  ?   ?   634.095   21.618 0.000000 21.61801 
1 1 1   10    2   20 o  642.886   15.321  4745.33  225.795  4752.29  317.535  4738.21  321.140  642.468   21.590  641.477   21.870 0.9905396 30.73170 
1 1 1   10    2   21 f  622.488   14.831  4449.13  211.646  4323.67  297.386  4577.89  301.276  612.738   21.203  630.561   20.871 -17.82227 29.75171 
1 1 1   10    2   22 o  857.046   19.822  8448.05  389.447  8287.93  548.679  8610.62  552.867  846.929   28.300  863.356   27.971 -16.42657 39.78999 
1 1 1   10    2   23 o  375.503   13.855  1621.53  119.062  1621.53  119.062   0.0000   0.0000  375.503   13.855  ?   ?  0.000000 13.85505 
1 1 1   10    2   24 o  653.684   21.925  4931.59  328.087  4931.59  328.087   0.0000   0.0000  653.684   21.925  ?   ?  0.000000 21.92489 
1 1 1   10    2   25 o  168.354   8.9020  326.168   34.234  326.168   34.234   0.0000   0.0000  168.354   8.9020  ?   ?  0.000000 8.901953 
1 1 1   10    2   26 o  494.852   12.298  2815.04  139.516  2912.87  195.223  2712.93  199.455  502.436   16.974  484.666   17.983 17.76941 24.72827 
1 1 1   10    2   27 o  203.046   7.0316  473.692   32.681  506.789   44.858  436.254   47.709  209.842   9.3484  194.525   10.740 15.31729 14.23882 
1 1 1   10    2   28 o  371.446   9.8809  1587.16   84.063  1641.66  116.937  1528.88  120.930  377.185   13.546  363.796   14.529 13.38843 19.86435 
1 1 1   10    2   29 o   55.523   6.7565   35.914   8.4231   42.223   11.851   29.472   11.974   59.966   8.8893   49.650   10.826 10.31628 14.00826 
1 1 1   10    2   30 o  499.935   17.859  2906.38  204.349   0.0000   0.0000  2906.38  204.349  ?   ?   499.935   17.859 0.000000 17.85901 
1 1 1   10    2   31 o  258.704   11.472  773.432   67.868   0.0000   0.0000  773.432   67.868  ?   ?   258.704   11.472 0.000000 11.47209 
1 1 1   10    2   32 o  222.814   7.3571  571.349   37.528  600.132   51.638  539.132   54.633  227.997   9.9033  215.878   11.076 12.11928 14.85807 
1 1 1   10    2   33 o  265.727   8.0129  813.410   48.756  819.296   67.314  806.914   70.715  266.091   11.059  263.917   11.717 2.174316 16.11219 
1 1 1   10    2   34 o  142.507   6.3746  233.934   20.772  243.108   28.302  223.223   30.583  144.999   8.5524  138.747   9.6760 6.252075 12.91390 
1 1 1   10    2   35 o   93.136   6.3184  100.205   13.410  121.665   18.502   76.450   19.466  102.461   7.9388   80.588   10.809 21.87331 13.41107 
1 1 1   10    2   36 o  318.523   8.9911  1172.29   65.587  1197.48   90.909  1144.94   94.716  320.788   12.385  313.334   13.216 7.453308 18.11227 
1 1 1   10    2   37 o  172.325   6.7806  342.468   26.734  360.777   36.592  321.504   39.154  176.460   9.0760  166.286   10.322 10.17480 13.74477 
1 1 1   10    2   38 o   98.214   6.2864  111.511   14.080   93.957   19.305  131.456   20.579   89.583   9.5475  106.322   8.5141 -16.73849 12.79237 
1 1 1   10    2   39 o  204.178   9.9274  484.993   46.328  484.993   46.328   0.0000   0.0000  204.178   9.9274  ?   ?  0.000000 9.927442 
1 1 1   10    2   40 o   64.581   9.8665   49.589   14.144   49.589   14.144   0.0000   0.0000   64.581   9.8665  ?   ?  0.000000 9.866494 
1 1 1   10    2   41 o   25.877   8.7248   7.2883   6.1323 -13.5094   8.4029   30.985   8.9695   15.761   7.6225   51.108   7.9110 -35.34715 10.98572 
1 1 1   10    2   42 o   79.514   6.5194   73.700   11.779   79.296   15.747   66.590   17.749   82.037   8.4961   74.488   10.701 7.548218 13.66369 
1 1 1   10    2   43 o  225.681   7.5854  594.774   39.188  601.446   53.330  586.942   57.779  225.160   10.360  221.627   11.411 3.532150 15.41182 
1 1 1   10    2   44 o   80.711   11.755   79.901   21.111   0.0000   0.0000   79.901   21.111  ?   ?    80.711   11.755 0.000000 11.75516 
1 1 1   10    2   45 o  117.051   6.7540  160.781   18.046  160.227   23.593  161.564   28.017  115.840   8.9536  115.344   10.718 0.4964523 13.96591 
1 1 1   10    2   46 o   73.775   7.1421   64.646   11.928   55.871   15.630   76.885   18.459   67.195   10.489   79.050   10.441 -11.85524 14.79995 
1 1 1   10    2   47 o   33.398   9.5928   13.901   7.7314   6.9080   9.7028   26.063   12.796   27.769   10.733   44.814   12.152 -17.04441 16.21313 
1 1 1   10    2   48 o   58.755   7.8443   41.984   10.302   40.342   13.323   44.427   16.246   56.247   10.724   58.082   12.567 -1.835148 16.52060 
1 1 1   10    2   49 o   49.708   8.3394   30.585   9.1668   29.487   11.376   32.619   15.480   47.767   10.659   48.984   13.400 -1.217152 17.12272 
1 1 1   10    2   50 o   37.401   9.9957   18.188   8.7343   28.197   10.725  -1.5215   15.050   46.516   10.327   26.969   12.021 19.54716 15.84756 
1 1 1   10    2   51 o   52.013   10.365   35.496   11.925   35.496   11.925   0.0000   0.0000   52.013   10.365  ?   ?  0.000000 10.36548 
1 1 1   10    2   52 o   26.811   10.560   6.7989   9.5364   6.7989   9.5364   0.0000   0.0000   26.811   10.560  ?   ?  0.000000 10.55976 
1 1 1   10    3    0 o  1132.88   37.436 15027.53  970.902   0.0000   0.0000 15027.53  970.902  ?   ?   1132.88   37.436 0.000000 37.43608 
1 1 1   10    3    1 o  591.813   20.579  4043.36  278.766   0.0000   0.0000  4043.36  278.766  ?   ?   591.813   20.579 0.000000 20.57863 
1 1 1   10    3    2 o  407.819   15.404  1915.01  143.757   0.0000   0.0000  1915.01  143.757  ?   ?   407.819   15.404 0.000000 15.40439 
1 1 1   10    3    3 o  606.697   21.009  4247.17  291.754   0.0000   0.0000  4247.17  291.754  ?   ?   606.697   21.009 0.000000 21.00885 
1 1 1   10    3    4 o  287.335   12.425  949.856   81.653   0.0000   0.0000  949.856   81.653  ?   ?   287.335   12.425 0.000000 12.42550 
1 1 1   10    3    5 o  293.535   12.590  991.289   84.523   0.0000   0.0000  991.289   84.523  ?   ?   293.535   12.590 0.000000 12.59006 
1 1 1   10    3    6 o  212.251   10.813  518.440   52.437   0.0000   0.0000  518.440   52.437  ?   ?   212.251   10.813 0.000000 10.81251 
1 1 1   10    3    7 o  279.610   12.208  899.507   78.066   0.0000   0.0000  899.507   78.066  ?   ?   279.610   12.208 0.000000 12.20831 
1 1 1   10    3    8 o  490.715   17.680  2775.09  198.569   0.0000   0.0000  2775.09  198.569  ?   ?   490.715   17.680 0.000000 17.68045 
1 1 1   10    3    9 o  574.654   20.107  3811.33  264.475   0.0000   0.0000  3811.33  264.475  ?   ?   574.654   20.107 0.000000 20.10706 
1 1 1   10    3   10 o  508.303   18.217  2979.67  211.936   0.0000   0.0000  2979.67  211.936  ?   ?   508.303   18.217 0.000000 18.21734 
1 1 1   10    3   11 f  646.060   22.213  4825.94  328.503   0.0000   0.0000  4825.94  328.503  ?   ?   646.060   22.213 0.000000 22.21336 
1 1 1   10    3   12 o  334.750   13.494  1289.96  103.339   0.0000   0.0000  1289.96  103.339  ?   ?   334.750   13.494 0.000000 13.49383 
1 1 1   10    3   13 o  183.236   10.145  386.571   42.450   0.0000   0.0000  386.571   42.450  ?   ?   183.236   10.145 0.000000 10.14538 
1 1 1   10    3   14 o  646.354   22.112  4822.88  327.156   0.0000   0.0000  4822.88  327.156  ?   ?   646.354   22.112 0.000000 22.11184 
1 1 1   10    3   15 o  1105.22   36.220 14204.20  916.448 14204.20  916.448   0.0000   0.0000  1105.22   36.220  ?   ?  0.000000 36.21971 
1 1 1   10    3   16 o  362.998   9.8347  1512.71   81.764  1412.38  114.664  1616.50  116.626  350.430   14.303  374.996   13.589 -24.56610 19.72938 
1 1 1   10    3   17 o  525.075   12.976  3164.12  156.195  3212.25  219.619  3114.85  222.188  528.429   18.156  520.293   18.659 8.136047 26.03453 
1 1 1   10    3   18 o  625.589   21.408  4505.11  306.572   0.0000   0.0000  4505.11  306.572  ?   ?   625.589   21.408 0.000000 21.40841 
1 1 1   10    3   19 o  313.849   8.9308  1130.57   64.190  1185.65   89.381  1071.90   92.245  321.229   12.159  305.337   13.210 15.89154 17.95403 
1 1 1   10    3   20 o  443.663   11.292  2259.74  114.754  2256.93  160.556  2262.67  164.074  443.052   15.833  443.587   16.162 -0.5346680 22.62509 
1 1 1   10    3   21 o  313.242   8.8352  1126.27   63.381  1118.14   87.995  1135.04   91.370  311.899   12.331  314.225   12.710 -2.326324 17.70905 
1 1 1   10    3   22 o  410.151   10.575  1931.41   99.349  1871.24  138.510  1995.15  142.578  403.367   15.005  416.530   14.956 -13.16321 21.18569 
1 1 1   10    3   23 o  185.284   6.8027  394.219   28.846  388.507   39.334  400.866   42.430  183.784   9.3669  186.650   9.9521 -2.866821 13.66683 
1 1 1   10    3   24 o  678.056   22.673  5309.06  351.937  5309.06  351.937   0.0000   0.0000  678.056   22.673  ?   ?  0.000000 22.67312 
1 1 1   10    3   25 o  385.313   14.098  1709.22  124.320  1709.22  124.320   0.0000   0.0000  385.313   14.098  ?   ?  0.000000 14.09814 
1 1 1   10    3   26 o  732.923   24.445  6236.78  410.146  6236.78  410.146   0.0000   0.0000  732.923   24.445  ?   ?  0.000000 24.44491 
1 1 1   10    3   27 o  190.223   6.8441  415.774   29.797  415.679   40.593  415.885   43.876  190.000   9.3483  189.974   10.111 0.2601624E-01 13.77052 
1 1 1   10    3   28 o   62.052   6.2599   44.635   8.7832   45.231   12.120   43.976   12.746   62.141   8.7500   61.158   9.3912 0.9831848 12.83577 
1 1 1   10    3   29 o  285.982   8.3482  940.597   54.672  977.045   75.434  900.269   79.349  291.070   11.327  279.206   12.428 11.86423 16.81532 
1 1 1   10    3   30 o  328.417   9.0556  1241.51   68.112  1224.50   94.337  1260.04   98.445  325.502   12.667  330.120   13.034 -4.617462 18.17493 
1 1 1   10    3   31 o  171.166   9.8030  338.464   38.305   0.0000   0.0000  338.464   38.305  ?   ?   171.166   9.8030 0.000000 9.803042 
1 1 1   10    3   32 o  354.525   13.897  1458.26  112.729   0.0000   0.0000  1458.26  112.729  ?   ?   354.525   13.897 0.000000 13.89731 
1 1 1   10    3   33 o  277.785   8.1992  889.090   52.156  873.330   71.852  906.641   75.827  274.636   11.438  279.730   11.851 -5.094360 16.47040 
1 1 1   10    3   34 o   87.017   6.1431   87.464   12.176   93.890   16.568   79.919   17.954   89.925   8.1243   82.666   9.6554 7.259003 12.61868 
1 1 1   10    3   35 o  408.398   10.689  1931.08   99.991  1965.53  139.186  1894.35  143.742  410.142   14.828  402.219   15.619 7.922821 21.53633 
1 1 1   10    3   36 o  187.939   6.9453  407.172   29.872  426.119   40.657  384.946   44.034  191.846   9.2719  182.037   10.598 9.809586 14.08123 
1 1 1   10    3   37 o  149.338   6.5750  257.233   22.454  280.340   30.580  230.199   33.077  155.577   8.6078  140.593   10.335 14.98357 13.44999 
1 1 1   10    3   38 o  295.656   11.979  1020.12   81.024  1020.12   81.024   0.0000   0.0000  295.656   11.979  ?   ?  0.000000 11.97914 
1 1 1   10    3   39 o  217.392   7.3929  546.169   36.790  562.155   50.219  527.651   54.048  219.817   9.9919  212.571   11.130 7.246292 14.95710 
1 1 1   10    3   41 o  173.262   9.3008  350.904   36.807  350.904   36.807   0.0000   0.0000  173.262   9.3008  ?   ?  0.000000 9.300804 
1 1 1   10    3   42 o   41.418   8.1929   20.665   7.5035   18.506   9.9788   23.474   11.382   39.010   10.794   43.747   11.278 -4.736755 15.61053 
1 1 1   10    3   43 o   58.199   7.5056   40.121   9.7809   36.614   12.168   46.524   16.441   54.874   10.043   61.364   12.117 -6.489773 15.73841 
1 1 1   10    3   44 o  102.888   6.5747  123.821   15.426  108.620   19.634  148.341   24.937   95.463   9.0811  111.317   9.8742 -15.85410 13.41514 
1 1 1   10    3   45 o  123.982   10.453  186.109   29.434   0.0000   0.0000  186.109   29.434  ?   ?   123.982   10.453 0.000000 10.45320 
1 1 1   10    3   46 o   43.442   13.733   24.051   15.311   0.0000   0.0000   24.051   15.311  ?   ?    43.442   13.733 0.000000 13.73328 
1 1 1   10    3   47 o   54.970   8.3527   36.896   10.195   30.039   12.812   48.736   16.834   48.214   11.709   61.366   12.394 -13.15179 17.05042 
1 1 1   10    3   48 o   82.103   7.0223   80.609   13.090   68.386   16.695  100.115   21.090   73.959   10.112   89.415   10.488 -15.45629 14.56855 
1 1 1   10    3   49 o   59.326   7.6084   42.833   10.110   40.767   12.598   46.571   16.944   56.678   10.064   58.980   12.893 -2.302055 16.35564 
1 1 1   10    3   50 o   54.741   7.9864   37.073   9.7270   39.147   12.940   34.378   14.749   54.795   10.685   50.023   12.808 4.772095 16.67969 
1 1 1   10    3   51 o   37.001   9.3022   17.788   7.8808   14.339   9.7614   24.244   13.356   33.305   11.003   41.759   12.768 -8.454750 16.85467 
1 1 1   10    4    0 o  173.609   7.0556  346.299   28.022  359.644   39.766  333.136   39.494  176.733   9.8540  170.047   10.178 6.685852 14.16656 
1 1 1   10    4    1 o  223.492   10.919  574.866   55.771   0.0000   0.0000  574.866   55.771  ?   ?   223.492   10.919 0.000000 10.91855 
1 1 1   10    4    2 o  349.842   13.884  1408.71  111.130   0.0000   0.0000  1408.71  111.130  ?   ?   349.842   13.884 0.000000 13.88425 
1 1 1   10    4    3 o  930.612   30.895 10058.47  658.192   0.0000   0.0000 10058.47  658.192  ?   ?   930.612   30.895 0.000000 30.89495 
1 1 1   10    4    4 o  417.949   15.672  2011.13  149.894   0.0000   0.0000  2011.13  149.894  ?   ?   417.949   15.672 0.000000 15.67225 
1 1 1   10    4    5 f  540.750   19.116  3370.88  236.594   0.0000   0.0000  3370.88  236.594  ?   ?   540.750   19.116 0.000000 19.11572 
1 1 1   10    4    6 o  295.451   12.638  1004.37   85.399   0.0000   0.0000  1004.37   85.399  ?   ?   295.451   12.638 0.000000 12.63778 
1 1 1   10    4    7 o  150.617   9.8112  261.451   33.692   0.0000   0.0000  261.451   33.692  ?   ?   150.617   9.8112 0.000000 9.811215 
1 1 1   10    4    8 o  422.737   15.817  2058.27  153.016   0.0000   0.0000  2058.27  153.016  ?   ?   422.737   15.817 0.000000 15.81735 
1 1 1   10    4    9 o  195.631   10.487  440.627   46.861   0.0000   0.0000  440.627   46.861  ?   ?   195.631   10.487 0.000000 10.48734 
1 1 1   10    4   10 o  519.074   18.515  3108.08  219.968   0.0000   0.0000  3108.08  219.968  ?   ?   519.074   18.515 0.000000 18.51513 
1 1 1   10    4   11 o  603.657   20.983  4210.03  289.938   0.0000   0.0000  4210.03  289.938  ?   ?   603.657   20.983 0.000000 20.98345 
1 1 1   10    4   12 o  436.343   16.228  2193.84  162.047   0.0000   0.0000  2193.84  162.047  ?   ?   436.343   16.228 0.000000 16.22821 
1 1 1   10    4   13 o  302.068   12.734  1050.03   87.980   0.0000   0.0000  1050.03   87.980  ?   ?   302.068   12.734 0.000000 12.73380 
1 1 1   10    4   15 o  278.855   12.098  894.285   77.153   0.0000   0.0000  894.285   77.153  ?   ?   278.855   12.098 0.000000 12.09796 
1 1 1   10    4   16 o  386.376   10.317  1713.90   91.299  1704.59  128.173  1723.49  130.080  385.019   14.548  387.139   14.684 -2.120056 20.66996 
1 1 1   10    4   17 o  378.629   14.528  1648.16  125.864   0.0000   0.0000  1648.16  125.864  ?   ?   378.629   14.528 0.000000 14.52766 
1 1 1   10    4   18 o  187.218   6.9622  402.448   29.829  355.180   41.166  454.701   43.282  175.669   10.267  198.883   9.5209 -23.21437 14.00213 
1 1 1   10    4   19 o  275.253   8.2702  869.623   52.126  872.217   72.329  866.819   75.189  275.489   11.478  274.602   11.973 0.8872681 16.58587 
1 1 1   10    4   20 o  771.772   18.017  6843.65  318.769  6666.51  448.828  7023.94  452.814  760.336   25.787  780.555   25.339 -20.21936 36.15320 
1 1 1   10    4   21 o  1019.66   23.414 11970.31  547.308 11862.54  771.850 12079.29  776.191  1012.25   33.307  1021.50   33.190 -9.251160 47.02077 
1 1 1   10    4   22 f  353.455   9.5290  1434.20   77.141  1381.05  107.159  1491.37  111.136  346.563   13.514  360.162   13.484 -13.59912 19.09057 
1 1 1   10    4   23 f  1174.94   26.749 15943.53  720.482 15412.11  1016.39 16480.27  1021.46  1149.88   38.612  1189.66   37.501 -39.77930 53.82579 
1 1 1   10    4   24 o  396.695   10.270  1807.41   93.321  1693.62  129.651  1929.73  134.431  383.576   14.772  409.526   14.341 -25.95004 20.58839 
1 1 1   10    4   25 o  287.972   8.3291  952.389   54.928  917.223   75.563  991.792   79.985  282.330   11.700  293.581   11.909 -11.25122 16.69506 
1 1 1   10    4   26 o  287.074   11.524  948.706   75.685  948.706   75.685   0.0000   0.0000  287.074   11.524  ?   ?  0.000000 11.52398 
1 1 1   10    4   27 o  347.471   13.070  1391.90  103.928  1391.90  103.928   0.0000   0.0000  347.471   13.070  ?   ?  0.000000 13.07038 
1 1 1   10    4   28 o  282.904   8.2941  920.130   53.732  933.257   73.853  905.365   78.322  284.549   11.344  280.131   12.226 4.417572 16.67818 
1 1 1   10    4   29 o  202.868   7.0633  473.172   32.799  494.323   44.672  448.438   48.310  207.116   9.4334  197.088   10.733 10.02745 14.28933 
1 1 1   10    4   30 o  336.288   9.2821  1302.07   71.489  1346.74   98.848  1253.07  103.516  341.365   12.653  329.016   13.755 12.34842 18.68944 
1 1 1   10    4   31 o  213.862   7.2170  526.185   35.332  531.593   48.216  519.914   51.924  214.624   9.8258  212.112   10.713 2.511795 14.53663 
1 1 1   10    4   32 o  511.511   18.374  3060.21  215.105   0.0000   0.0000  3060.21  215.105  ?   ?   511.511   18.374 0.000000 18.37393 
1 1 1   10    4   33 o  184.559   10.134  394.227   42.711   0.0000   0.0000  394.227   42.711  ?   ?   184.559   10.134 0.000000 10.13393 
1 1 1   10    4   34 o  138.379   9.4340  221.959   29.748   0.0000   0.0000  221.959   29.748  ?   ?   138.379   9.4340 0.000000 9.434001 
1 1 1   10    4   35 o   49.813   7.1625   29.141   7.9443   29.861   11.271   28.430   11.199   49.935   10.191   48.679   10.354 1.256596 14.52848 
1 1 1   10    4   36 o   86.225   6.2481   85.966   12.267  108.749   16.702   59.288   18.074   96.858   7.5825   70.605   11.567 26.25385 13.83053 
1 1 1   10    4   37 o  189.031   9.5442  414.409   41.225  414.409   41.225   0.0000   0.0000  189.031   9.5442  ?   ?  0.000000 9.544184 
1 1 1   10    4   38 f  241.984   7.8218  676.705   43.333  733.564   59.338  611.731   63.431  251.204   10.326  228.738   12.140 22.46608 15.93767 
1 1 1   10    4   40 o  131.239   6.4964  199.244   19.484  225.972   26.286  166.650   29.027  139.404   8.2623  119.013   10.755 20.39141 13.56246 
1 1 1   10    4   41 o   94.271   8.5669  104.186   18.312  104.186   18.312   0.0000   0.0000   94.271   8.5669  ?   ?  0.000000 8.566900 
1 1 1   10    4   42 o  222.596   10.309  584.638   52.462  584.638   52.462   0.0000   0.0000  222.596   10.309  ?   ?  0.000000 10.30878 
1 1 1   10    4   43 o   67.962   6.8484   54.250   10.524   52.900   13.391   56.430   17.021   66.524   9.0125   67.992   11.318 -1.467705 14.46793 
1 1 1   10    4   44 o  224.133   7.6575  589.640   39.287  590.936   53.054  588.066   58.461  222.156   10.447  220.520   11.605 1.635971 15.61440 
1 1 1   10    4   45 o   56.716   7.6709   38.501   9.7180   32.414   12.674   47.187   15.139   50.831   11.181   61.615   11.127 -10.78405 15.77418 
1 1 1   10    4   46 o   25.231   10.598   2.1365   10.373   0.0000   0.0000   2.1365   10.373  ?   ?    25.231   10.598 0.000000 10.59771 
1 1 1   10    4   47 o  100.068   10.532  124.192   23.799   0.0000   0.0000  124.192   23.799  ?   ?   100.068   10.532 0.000000 10.53221 
1 1 1   10    4   48 o   71.843   7.1454   61.943   11.612   54.078   15.110   73.289   18.149   65.476   10.415   76.239   10.677 -10.76344 14.91520 
1 1 1   10    4   49 o   34.167   9.7241   14.856   7.9800   21.135   10.277   5.3187   12.665   40.287   10.876   28.675   11.850 11.61137 16.08415 
1 1 1   10    4   50 o   39.918   9.1922   20.451   8.2378   26.530   10.828   12.097   12.693   44.882   10.679   32.673   12.362 12.20897 16.33632 
1 1 1   10    4   51 o   46.662   8.7631   27.720   9.0297   27.320   11.395   28.394   14.804   45.081   11.101   44.753   13.391 0.3280067 17.39408 
1 1 1   10    5    0 o  291.435   8.7394  975.545   58.322  947.011   82.697  1003.78   82.264  286.814   12.608  295.344   12.176 -8.529602 17.52796 
1 1 1   10    5    1 o  241.223   7.9529  668.313   43.918  664.831   62.302  671.753   61.920  240.342   11.340  241.604   11.210 -1.261810 15.94539 
1 1 1   10    5    2 o  329.757   13.326  1251.57  100.531   0.0000   0.0000  1251.57  100.531  ?   ?   329.757   13.326 0.000000 13.32607 
1 1 1   10    5    3 o  670.028   22.879  5188.00  350.904   0.0000   0.0000  5188.00  350.904  ?   ?   670.028   22.879 0.000000 22.87882 
1 1 1   10    5    4 f  446.782   16.450  2299.19  168.193   0.0000   0.0000  2299.19  168.193  ?   ?   446.782   16.450 0.000000 16.44958 
1 1 1   10    5    5 o   50.543   9.4836   30.272   10.585   0.0000   0.0000   30.272   10.585  ?   ?    50.543   9.4836 0.000000 9.483583 
1 1 1   10    5    6 o  268.890   11.993  831.951   73.739   0.0000   0.0000  831.951   73.739  ?   ?   268.890   11.993 0.000000 11.99281 
1 1 1   10    5    7 o  586.957   20.482  3976.46  275.176   0.0000   0.0000  3976.46  275.176  ?   ?   586.957   20.482 0.000000 20.48197 
1 1 1   10    5    8 o  742.773   17.652  6352.31  300.570  6565.62  424.747  6138.34  425.394  753.154   24.634  727.944   25.531 25.20959 35.47754 
1 1 1   10    5    9 o  647.337   15.637  4820.64  232.048  4806.36  328.131  4834.93  328.198  644.813   22.231  646.744   22.169 -1.930847 31.39583 
1 1 1   10    5   10 o  827.666   19.463  7897.85  369.279  7622.99  522.214  8172.76  522.265  810.096   28.163  839.209   27.183 -29.11310 39.14127 
1 1 1   10    5   11 o  502.112   12.664  2898.74  145.658  2758.11  205.510  3040.70  206.478  488.936   18.368  513.546   17.564 -24.60995 25.41417 
1 1 1   10    5   12 o  221.281   11.053  563.660   55.893   0.0000   0.0000  563.660   55.893  ?   ?   221.281   11.053 0.000000 11.05322 
1 1 1   10    5   14 o  1070.62   35.309 13339.52  865.425   0.0000   0.0000 13339.52  865.425  ?   ?   1070.62   35.309 0.000000 35.30947 
1 1 1   10    5   15 o  292.798   12.497  985.923   83.692   0.0000   0.0000  985.923   83.692  ?   ?   292.798   12.497 0.000000 12.49739 
1 1 1   10    5   16 f  469.419   17.015  2535.01  182.803   0.0000   0.0000  2535.01  182.803  ?   ?   469.419   17.015 0.000000 17.01537 
1 1 1   10    5   17 o  571.314   19.890  3756.45  260.103   0.0000   0.0000  3756.45  260.103  ?   ?   571.314   19.890 0.000000 19.88999 
1 1 1   10    5   18 o  1106.45   25.427 14094.95  644.948 14369.90  910.514 13818.08  913.684  1114.24   35.692  1092.36   36.538 21.87976 51.07780 
1 1 1   10    5   19 o  611.887   14.712  4298.10  206.372  4220.71  290.070  4377.42  293.671  605.522   20.928  616.690   20.803 -11.16797 29.50810 
1 1 1   10    5   20 o  436.349   11.188  2185.91  111.822  2161.32  156.245  2211.74  160.105  433.544   15.747  438.560   15.951 -5.015717 22.41466 
1 1 1   10    5   21 o  589.909   14.189  3995.44  191.887  3864.62  269.142  4130.68  273.652  579.313   20.297  598.991   19.957 -19.67792 28.46488 
1 1 1   10    5   22 o  732.065   17.241  6160.03  289.348  6179.41  406.786  6140.19  411.657  731.817   24.281  729.413   24.654 2.403259 34.60324 
1 1 1   10    5   23 o  436.653   11.135  2189.87  111.372  2159.69  155.199  2221.91  159.915  433.204   15.653  439.381   15.903 -6.176697 22.31415 
1 1 1   10    5   24 o  129.161   6.1418  191.746   18.133  149.174   24.293  245.316   27.250  113.626   9.4103  146.002   8.1744 -32.37555 12.46492 
1 1 1   10    5   25 o  244.600   7.6067  687.107   42.602  635.426   58.147  746.995   62.594  234.969   10.824  254.811   10.740 -19.84195 15.24788 
1 1 1   10    5   26 f  428.117   10.978  2107.68  107.649  2108.65  149.562  2106.64  155.066  427.567   15.283  427.260   15.859 0.3065491 22.02474 
1 1 1   10    5   27 o  208.718   9.7083  501.659   46.325  501.659   46.325   0.0000   0.0000  208.718   9.7083  ?   ?  0.000000 9.708327 
1 1 1   10    5   28 o  347.727   13.090  1395.56  104.156  1395.56  104.156   0.0000   0.0000  347.727   13.090  ?   ?  0.000000 13.08953 
1 1 1   10    5   29 o  413.382   14.924  1977.86  141.199  1977.86  141.199   0.0000   0.0000  413.382   14.924  ?   ?  0.000000 14.92428 
1 1 1   10    5   30 o  137.735   6.3230  218.292   19.912  227.016   26.685  207.332   29.909  140.271   8.3360  133.852   9.8156 6.419006 12.87768 
1 1 1   10    5   31 o  151.363   6.4693  263.642   22.396  286.948   30.112  234.787   33.505  157.725   8.3578  142.368   10.336 15.35660 13.29259 
1 1 1   10    5   32 o  238.064   7.5876  652.456   41.356  646.386   56.350  659.542   60.886  236.497   10.419  238.754   11.155 -2.256973 15.26422 
1 1 1   10    5   33 o  224.634   7.4302  581.170   38.210  594.026   52.027  566.116   56.299  226.664   10.037  221.040   11.146 5.623886 14.99984 
1 1 1   10    5   34 o   63.501   9.7047   47.599   13.680   0.0000   0.0000   47.599   13.680  ?   ?    63.501   9.7047 0.000000 9.704714 
1 1 1   10    5   35 o   49.550   10.274   29.429   11.287   0.0000   0.0000   29.429   11.287  ?   ?    49.550   10.274 0.000000 10.27385 
1 1 1   10    5   36 o  333.216   12.882  1294.12   98.219  1294.12   98.219   0.0000   0.0000  333.216   12.882  ?   ?  0.000000 12.88221 
1 1 1   10    5   37 o  333.068   9.3977  1284.27   71.684  1378.73   98.905  1179.74  104.041  343.779   12.571  317.125   14.348 26.65292 19.07635 
1 1 1   10    5   38 o   88.471   9.5520   91.712   19.066   0.0000   0.0000   91.712   19.066  ?   ?    88.471   9.5520 0.000000 9.551995 
1 1 1   10    5   39 o  155.703   6.6686  280.075   23.748  289.970   32.049  268.027   35.365  157.962   8.8862  151.504   10.243 6.457718 13.56006 
1 1 1   10    5   40 o  151.127   6.6675  264.231   23.043  299.130   31.026  221.304   34.410  160.374   8.4692  137.149   11.038 23.22559 13.91251 
1 1 1   10    5   41 o   17.547   7.2170   1.1328   4.6683  -0.0006   6.9117   2.0835   6.3305   20.032   8.5426   20.854   8.4697 -0.8219624 12.02965 
1 1 1   10    5   42 o   50.129   7.8126   29.931   8.6855   34.075   10.814   22.401   14.578   53.217   9.1970   43.110   13.368 10.10654 16.22593 
1 1 1   10    5   43 o   99.648   9.1404  117.809   20.648  117.809   20.648   0.0000   0.0000   99.648   9.1404  ?   ?  0.000000 9.140418 
1 1 1   10    5   44 o   19.954   8.7921  -1.8621   7.8264  -1.8621   7.8264   0.0000   0.0000   19.954   8.7921  ?   ?  0.000000 8.792112 
1 1 1   10    5   45 o   43.928   8.5419   23.593   8.2921   12.606   10.773   39.568   12.990   33.343   11.555   56.549   10.403 -23.20618 15.54865 
1 1 1   10    5   46 o   99.746   6.6009  117.341   15.009  104.539   19.488  136.006   23.531   92.857   9.2788  105.681   9.8254 -12.82423 13.51429 
1 1 1   10    5   47 o   38.380   9.1991   18.500   7.9882   8.7293   10.303   33.223   12.648   29.555   11.148   50.916   11.146 -21.36127 15.76384 
1 1 1   10    5   48 o   14.961   7.2825 -13.3917   8.0009   0.0000   0.0000 -13.3917   8.0009  ?   ?    14.961   7.2825 0.000000 7.282536 
1 1 1   10    5   49 o   76.803   7.0368   70.943   12.252   67.863   15.713   75.721   19.569   73.714   9.5204   76.553   11.506 -2.839363 14.93438 
1 1 1   10    5   50 o   31.260   11.951   10.629   11.939   0.0000   0.0000   10.629   11.939  ?   ?    31.260   11.951 0.000000 11.95084 
1 1 1   10    5   51 o   21.815   8.7786   3.4720   6.7304   6.1751   8.5049  -1.0570   11.009   25.635   10.009   23.380   10.359 2.255322 14.40443 
1 1 1   10    6    0 o  300.881   12.616  1042.09   86.826  1042.09   86.826   0.0000   0.0000  300.881   12.616  ?   ?  0.000000 12.61593 
1 1 1   10    6    1 o  407.895   10.810  1911.80  100.991  1845.12  143.022  1978.12  142.625  400.169   15.620  414.439   15.037 -14.27039 21.68192 
1 1 1   10    6    2 o  192.668   10.280  427.366   45.241   0.0000   0.0000  427.366   45.241  ?   ?   192.668   10.280 0.000000 10.28018 
1 1 1   10    6    3 o  309.269   12.817  1100.83   90.676   0.0000   0.0000  1100.83   90.676  ?   ?   309.269   12.817 0.000000 12.81731 
1 1 1   10    6    4 o  572.155   19.986  3778.02  261.742   0.0000   0.0000  3778.02  261.742  ?   ?   572.155   19.986 0.000000 19.98613 
1 1 1   10    6    5 o  462.021   16.873  2459.80  178.413   0.0000   0.0000  2459.80  178.413  ?   ?   462.021   16.873 0.000000 16.87317 
1 1 1   10    6    6 o  790.524   26.570  7243.60  480.834   0.0000   0.0000  7243.60  480.834  ?   ?   790.524   26.570 0.000000 26.57041 
1 1 1   10    6    7 o  229.332   7.8506  604.084   41.212  583.219   58.203  625.063   58.363  225.076   11.317  233.061   10.954 -7.984741 15.75000 
1 1 1   10    6    8 o  681.028   16.329  5337.41  254.927  5174.13  360.098  5501.46  360.946  668.697   23.527  689.729   22.859 -21.03241 32.80366 
1 1 1   10    6    9 o  655.884   15.822  4949.92  237.900  4976.53  336.063  4923.20  336.823  656.010   22.379  652.437   22.554 3.573730 31.77267 
1 1 1   10    6   10 o  473.047   12.140  2572.56  131.540  2683.91  185.924  2460.96  186.127  482.530   16.834  461.905   17.610 20.62570 24.36135 
1 1 1   10    6   11 o  377.802   10.318  1639.91   89.281  1587.50  126.145  1692.52  126.381  371.238   14.852  383.394   14.405 -12.15594 20.69040 
1 1 1   10    6   12 o  105.872   9.1372  129.585   21.960  129.585   21.960   0.0000   0.0000  105.872   9.1372  ?   ?  0.000000 9.137195 
1 1 1   10    6   13 o  968.336   22.443 10816.94  498.194 10509.26  703.483 11126.51  705.627  950.681   32.326  978.583   31.495 -27.90179 45.13221 
1 1 1   10    6   14 o  733.598   24.831  6216.62  416.989   0.0000   0.0000  6216.62  416.989  ?   ?   733.598   24.831 0.000000 24.83097 
1 1 1   10    6   15 f  1035.49   34.115 12433.58  808.730   0.0000   0.0000 12433.58  808.730  ?   ?   1035.49   34.115 0.000000 34.11535 
1 1 1   10    6   16 o  1309.27   42.765 19950.22  1281.84   0.0000   0.0000 19950.22  1281.84  ?   ?   1309.27   42.765 0.000000 42.76506 
1 1 1   10    6   17 o  1035.70   34.005 12409.51  806.290   0.0000   0.0000 12409.51  806.290  ?   ?   1035.70   34.005 0.000000 34.00528 
1 1 1   10    6   18 o  1091.65   35.748 13795.45  893.400   0.0000   0.0000 13795.45  893.400  ?   ?   1091.65   35.748 0.000000 35.74783 
1 1 1   10    6   19 o  792.081   18.542  7209.24  336.684  7173.00  474.376  7246.02  477.931  788.671   26.275  792.668   26.338 -3.996826 37.20250 
1 1 1   10    6   20 o  626.175   15.038  4502.23  215.867  4502.57  303.187  4501.88  307.422  625.301   21.181  625.212   21.481 0.8917236E-01 30.16743 
1 1 1   10    6   21 o   79.393   6.1338   72.703   11.077   67.555   14.873   79.117   16.600   76.257   8.6610   82.574   8.9104 -6.317947 12.42611 
1 1 1   10    6   22 o  191.960   6.9719  423.127   30.629  395.050   41.637  456.238   45.216  185.300   9.8371  199.165   9.9348 -13.86476 13.98101 
1 1 1   10    6   23 o  709.167   16.777  5783.38  272.751  5815.62  383.040  5750.22  388.474  709.633   23.578  705.519   24.054 4.113342 33.68298 
1 1 1   10    6   24 o  504.065   12.555  2918.85  145.079  3000.95  202.469  2832.22  207.986  510.299   17.333  495.568   18.339 14.73071 25.23391 
1 1 1   10    6   25 o  503.613   12.440  2915.25  143.624  2864.90  200.322  2968.52  206.030  498.251   17.566  507.157   17.748 -8.906067 24.97103 
1 1 1   10    6   26 o  339.671   9.4053  1326.15   73.167  1408.93  100.915  1234.41  106.237  349.740   12.607  327.111   14.201 22.62894 18.98973 
1 1 1   10    6   27 o  409.972   10.548  1933.82   99.056  1841.84  137.202  2033.96  143.161  399.321   15.015  419.682   14.904 -20.36072 21.15559 
1 1 1   10    6   28 o  218.937   7.2783  551.011   36.479  536.972   49.361  567.907   54.150  215.848   10.003  221.909   10.676 -6.060730 14.62969 
1 1 1   10    6   29 f  203.381   9.5850  476.897   44.563  476.897   44.563   0.0000   0.0000  203.381   9.5850  ?   ?  0.000000 9.584997 
1 1 1   10    6   30 o  128.645   8.3422  191.090   24.470  191.090   24.470   0.0000   0.0000  128.645   8.3422  ?   ?  0.000000 8.342239 
1 1 1   10    6   31 o  341.577   9.3539  1344.43   73.177  1327.56  100.755  1363.25  106.455  338.597   13.005  342.971   13.566 -4.374664 18.79272 
1 1 1   10    6   32 o   32.170   7.7974   12.383   5.6898   13.431   7.2856   10.744   9.1098   33.614   9.1920   31.580   10.634 2.034876 14.05614 
1 1 1   10    6   33 o  105.168   6.1392  127.537   14.737  131.463   19.434  122.225   22.606  106.560   8.0141  102.473   9.7401 4.086845 12.61324 
1 1 1   10    6   34 o  199.645   7.1345  459.270   32.601  481.817   44.054  431.977   48.470  204.097   9.4412  192.910   11.006 11.18701 14.50059 
1 1 1   10    6   36 o  377.247   14.841  1667.66  128.101   0.0000   0.0000  1667.66  128.101  ?   ?   377.247   14.841 0.000000 14.84146 
1 1 1   10    6   37 o  304.280   12.995  1082.31   90.435   0.0000   0.0000  1082.31   90.435  ?   ?   304.280   12.995 0.000000 12.99470 
1 1 1   10    6   38 o  150.179   6.6225  260.397   22.744  272.399   30.521  245.409   34.107  153.207   8.7260  145.029   10.326 8.178131 13.51923 
1 1 1   10    6   39 o  137.904   6.5906  219.821   20.775  250.299   27.820  181.395   31.237  146.827   8.2989  124.251   11.083 22.57653 13.84564 
1 1 1   10    6   40 o   17.186   7.1061   0.9307   4.5580  -4.3980   7.3051   4.3277   5.8326   17.914   8.1437   22.378   8.3989 -4.464283 11.69877 
1 1 1   10    6   41 o   95.026   6.4570  104.912   13.983   96.071   17.961  118.514   22.278   90.390   8.7781  100.183   9.8265 -9.792793 13.17635 
1 1 1   10    6   42 o  170.956   9.2542  343.889   36.132  343.889   36.132   0.0000   0.0000  170.956   9.2542  ?   ?  0.000000 9.254163 
1 1 1   10    6   43 o  149.679   9.0449  264.780   30.891  264.780   30.891   0.0000   0.0000  149.679   9.0449  ?   ?  0.000000 9.044944 
1 1 1   10    6   44 o   30.580   10.602   10.321   9.0685   10.321   9.0685   0.0000   0.0000   30.580   10.602  ?   ?  0.000000 10.60199 
1 1 1   10    6   45 o   48.862   10.526   29.818   11.442   29.818   11.442   0.0000   0.0000   48.862   10.526  ?   ?  0.000000 10.52570 
1 1 1   10    6   46 f   89.592   6.7492   94.940   13.760  101.579   17.785   85.039   21.718   91.854   8.5440   82.185   11.871 9.669167 14.62598 
1 1 1   10    6   47 o   35.825   9.4821   16.167   7.9079   12.720   9.7983   22.608   13.393   32.616   11.029   41.722   12.791 -9.105839 16.88891 
1 1 1   10    6   48 o   68.594   7.1763   56.567   11.118   55.786   14.235   57.788   17.802   66.962   9.5432   66.678   12.091 0.2841568 15.40347 
1 1 1   10    6   49 o   20.196   9.1891  -4.3401   9.3274   0.0000   0.0000  -4.3401   9.3274  ?   ?    20.196   9.1891 0.000000 9.189092 
1 1 1   10    6   50 o   42.638   13.157   25.157   14.142   0.0000   0.0000   25.157   14.142  ?   ?    42.638   13.157 0.000000 13.15698 
1 1 1   10    6   51 o   13.451   6.4000  -6.3184   5.4038 -10.7705   6.6815   2.1004   9.1880   13.750   6.6845   23.335   9.8964 -9.584425 11.94243 
1 1 1   10    7    0 o  1017.44   23.588 11972.83  550.181 11694.55  778.435 12250.60  777.713  1000.19   34.000  1024.20   33.167 -24.00836 47.49775 
1 1 1   10    7    1 o  290.887   8.7048  971.920   57.982  954.852   82.199  988.824   81.800  287.999   12.480  293.114   12.200 -5.115662 17.45254 
1 1 1   10    7    2 o  640.610   15.443  4721.32  226.789  4805.61  320.925  4637.23  320.531  644.777   21.743  633.276   22.113 11.50079 31.01179 
1 1 1   10    7    3 o  857.188   28.604  8536.38  561.305   0.0000   0.0000  8536.38  561.305  ?   ?   857.188   28.604 0.000000 28.60437 
1 1 1   10    7    4 o  450.249   16.485  2336.29  169.871   0.0000   0.0000  2336.29  169.871  ?   ?   450.249   16.485 0.000000 16.48549 
1 1 1   10    7    5 o  917.532   30.529  9795.53  641.255   0.0000   0.0000  9795.53  641.255  ?   ?   917.532   30.529 0.000000 30.52922 
1 1 1   10    7    6 o  271.870   12.030  850.718   74.788   0.0000   0.0000  850.718   74.788  ?   ?   271.870   12.030 0.000000 12.02950 
1 1 1   10    7    7 o  1191.92   39.440 16689.96  1076.18   0.0000   0.0000 16689.96  1076.18  ?   ?   1191.92   39.440 0.000000 39.43993 
1 1 1   10    7    8 o  511.193   12.873  3004.97  150.742  2855.95  213.114  3154.17  213.247  497.448   18.722  522.976   17.813 -25.52792 25.84180 
1 1 1   10    7    9 o  669.810   16.097  5163.77  247.165  4950.37  349.164  5378.11  349.925  653.936   23.329  681.891   22.416 -27.95483 32.35260 
1 1 1   10    7   10 o  296.701   8.9218  1011.20   60.615  998.761   85.383  1023.83   86.065  294.548   12.675  298.235   12.617 -3.686676 17.88381 
1 1 1   10    7   11 o  651.373   22.374  4905.30  333.600  4905.30  333.600   0.0000   0.0000  651.373   22.374  ?   ?  0.000000 22.37396 
1 1 1   10    7   12 o  1029.85   23.868 12250.21  563.492 12511.23  796.654 11988.87  797.142  1036.38   33.576  1014.12   34.338 22.26007 48.02529 
1 1 1   10    7   13 o  607.373   14.753  4239.31  205.415  4035.38  289.812  4445.20  291.195  591.365   21.413  620.877   20.487 -29.51111 29.63494 
1 1 1   10    7   14 o  1094.14   36.013 13915.00  902.077   0.0000   0.0000 13915.00  902.077  ?   ?   1094.14   36.013 0.000000 36.01347 
1 1 1   10    7   15 o  831.434   19.481  7949.31  371.303  7955.91  523.756  7942.63  526.459  829.990   27.565  829.258   27.732 0.7319336 39.10140 
1 1 1   10    7   16 o  343.965   13.863  1360.27  109.089   0.0000   0.0000  1360.27  109.089  ?   ?   343.965   13.863 0.000000 13.86302 
1 1 1   10    7   17 o  844.393   28.127  8226.93  543.710   0.0000   0.0000  8226.93  543.710  ?   ?   844.393   28.127 0.000000 28.12741 
1 1 1   10    7   18 o  375.926   14.596  1624.73  125.551   0.0000   0.0000  1624.73  125.551  ?   ?   375.926   14.596 0.000000 14.59639 
1 1 1   10    7   19 o  545.426   19.198  3423.51  239.664   0.0000   0.0000  3423.51  239.664  ?   ?   545.426   19.198 0.000000 19.19751 
1 1 1   10    7   20 o  486.605   17.531  2724.37  195.239   0.0000   0.0000  2724.37  195.239  ?   ?   486.605   17.531 0.000000 17.53078 
1 1 1   10    7   21 o  1034.63   23.788 12332.52  564.204 12228.42  795.458 12437.92  800.374  1027.04   33.832  1035.84   33.751 -8.797241 47.78783 
1 1 1   10    7   22 o  408.885   10.627  1919.89   99.529  1845.96  138.337  1999.23  143.304  400.547   15.093  416.875   15.020 -16.32718 21.29274 
1 1 1   10    7   23 o  146.069   6.5274  245.178   21.802  258.082   29.447  229.521   32.435  149.737   8.6148  141.058   10.097 8.679016 13.27283 
1 1 1   10    7   24 o  1139.78   26.409 15049.04  690.033 15525.00  972.675 14566.82  979.065  1151.35   36.900  1114.24   38.387 37.10669 53.24604 
1 1 1   10    7   25 o  387.132   10.288  1722.61   91.225  1781.44  126.203  1658.23  132.017  393.232   14.022  379.199   15.218 14.03296 20.69292 
1 1 1   10    7   26 o  572.398   13.785  3772.84  180.885  3610.40  252.561  3943.92  259.189  558.245   19.766  583.603   19.400 -25.35773 27.69612 
1 1 1   10    7   27 o  566.953   13.884  3705.48  180.454  3800.30  251.897  3605.51  258.637  572.357   19.225  557.102   20.285 15.25555 27.94832 
1 1 1   10    7   28 o  151.359   6.4723  263.461   22.406  273.572   29.981  250.671   33.721  154.059   8.5222  147.281   10.048 6.777466 13.17504 
1 1 1   10    7   29 o  289.150   8.3594  961.906   55.353  899.980   75.501  1033.87   81.391  279.155   11.825  299.222   11.889 -20.06744 16.76839 
1 1 1   10    7   30 o  172.774   9.0003  344.390   35.525  344.390   35.525   0.0000   0.0000  172.774   9.0003  ?   ?  0.000000 9.000311 
1 1 1   10    7   31 o  106.049   8.0485  130.095   19.421  130.095   19.421   0.0000   0.0000  106.049   8.0485  ?   ?  0.000000 8.048537 
1 1 1   10    7   32 o  348.724   13.193  1411.16  105.280  1411.16  105.280   0.0000   0.0000  348.724   13.193  ?   ?  0.000000 13.19310 
1 1 1   10    7   33 o  143.953   6.3513  238.678   20.908  204.166   27.614  285.042   32.006  132.755   9.1292  156.994   8.9299 -24.23949 12.77048 
1 1 1   10    7   34 o  200.168   7.0538  461.670   32.318  437.142   43.375  492.277   48.453  194.302   9.7693  206.110   10.287 -11.80826 14.18687 
1 1 1   10    7   35 o  251.344   7.8785  728.807   45.339  716.031   61.531  743.984   67.065  248.418   10.831  253.008   11.594 -4.589523 15.86558 
1 1 1   10    7   36 o   64.160   6.7003   47.900   9.7099   46.235   12.889   50.084   14.766   62.593   9.2614   65.006   10.247 -2.413120 13.81240 
1 1 1   10    7   37 o  178.529   10.480  370.985   42.702   0.0000   0.0000  370.985   42.702  ?   ?   178.529   10.480 0.000000 10.47978 
1 1 1   10    7   38 o   83.562   10.006   82.144   18.786   0.0000   0.0000   82.144   18.786  ?   ?    83.562   10.006 0.000000 10.00552 
1 1 1   10    7   39 o  238.178   7.7183  656.678   42.087  628.559   56.715  691.140   62.788  231.973   10.694  243.007   11.302 -11.03345 15.55914 
1 1 1   10    7   40 o   54.643   7.4283   35.180   9.0644   36.531   11.142   32.537   15.587   55.349   9.0971   51.506   13.156 3.842945 15.99470 
1 1 1   10    7   41 o  242.436   7.8100  683.782   43.349  639.484   58.101  739.404   65.105  232.810   10.917  250.063   11.387 -17.25269 15.77457 
1 1 1   10    7   42 o  129.625   6.7255  195.625   19.917  192.903   26.182  199.362   30.684  127.946   8.9836  129.477   10.426 -1.531090 13.76225 
1 1 1   10    7   43 o   65.274   7.1572   50.279   10.535   47.949   13.512   53.890   16.823   62.997   9.6639   66.215   11.500 -3.218800 15.02117 
1 1 1   10    7   44 o   71.856   7.0402   60.967   11.448   58.965   14.831   63.918   18.009   69.829   9.5118   72.034   11.275 -2.204720 14.75121 
1 1 1   10    7   45 o   63.773   9.3727   49.556   13.294   49.556   13.294   0.0000   0.0000   63.773   9.3727  ?   ?  0.000000 9.372678 
1 1 1   10    7   46 o   73.963   8.9791   66.541   14.913   66.541   14.913   0.0000   0.0000   73.963   8.9791  ?   ?  0.000000 8.979074 
1 1 1   10    7   47 o   29.167   10.282   9.5898   8.5504   9.5898   8.5504   0.0000   0.0000   29.167   10.282  ?   ?  0.000000 10.28180 
1 1 1   10    7   48 o   41.188   8.9551   21.335   8.2139   23.940   10.188   16.498   13.884   43.148   10.419   36.807   13.090 6.340763 16.73003 
1 1 1   10    7   49 o   83.042   7.0910   83.072   13.370   90.412   17.021   71.249   21.603   85.569   8.8026   72.522   13.491 13.04710 16.10843 
1 1 1   10    7   50 o   25.836   9.4850   7.2517   7.3629   6.2856   9.1905   8.9828   12.303   26.330   10.368   30.276   11.972 -3.945574 15.83746 
1 1 1   10    7   51 o   48.198   13.793   33.337   16.012   0.0000   0.0000   33.337   16.012  ?   ?    48.198   13.793 0.000000 13.79319 
1 1 1   10    8    0 o  297.599   8.8094  1017.31   60.034  982.365   85.378  1051.49   84.432  292.091   12.782  302.270   12.210 -10.17896 17.67616 
1 1 1   10    8    1 o  649.087   15.605  4848.53  232.208  4900.94  328.827  4796.40  327.957  650.924   22.068  643.888   22.252 7.036682 31.33908 
1 1 1   10    8    2 o  543.350   13.433  3393.99  167.321  3431.58  236.906  3356.58  236.350  545.225   18.983  539.192   19.152 6.032227 26.96540 
1 1 1   10    8    3 o  571.771   14.018  3759.12  183.743  3852.88  260.090  3665.69  259.615  577.649   19.670  563.326   20.136 14.32251 28.14862 
1 1 1   10    8    4 o  623.550   21.464  4494.58  306.366   0.0000   0.0000  4494.58  306.366  ?   ?   623.550   21.464 0.000000 21.46437 
1 1 1   10    8    5 f  202.833   10.491  473.653   48.618   0.0000   0.0000  473.653   48.618  ?   ?   202.833   10.491 0.000000 10.49148 
1 1 1   10    8    6 o  478.180   17.290  2636.84  189.225   0.0000   0.0000  2636.84  189.225  ?   ?   478.180   17.290 0.000000 17.29029 
1 1 1   10    8    7 o  671.287   22.959  5215.31  352.797   0.0000   0.0000  5215.31  352.797  ?   ?   671.287   22.959 0.000000 22.95922 
1 1 1   10    8    8 o  711.669   16.990  5832.35  277.193  5898.12  392.111  5766.64  391.910  713.635   24.002  705.547   24.267 8.088257 34.13172 
1 1 1   10    8    9 o  783.668   18.519  7077.37  332.698  6761.38  470.458  7393.49  470.554  763.236   26.931  798.584   25.737 -35.34802 37.25110 
1 1 1   10    8   10 o  404.989   10.815  1884.69  100.323  1724.69  141.581  2046.05  142.176  386.817   16.001  421.542   14.735 -34.72525 21.75195 
1 1 1   10    8   11 f  710.226   24.120  5835.34  392.137  5835.34  392.137   0.0000   0.0000  710.226   24.120  ?   ?  0.000000 24.11977 
1 1 1   10    8   12 o   49.662   6.8412   28.819   7.5818   26.444   10.778   31.145   10.667   47.091   10.274   51.294   9.4187 -4.203129 13.93781 
1 1 1   10    8   13 o  809.285   27.123  7574.91  502.494   0.0000   0.0000  7574.91  502.494  ?   ?   809.285   27.123 0.000000 27.12339 
1 1 1   10    8   14 o  493.816   12.483  2800.91  141.197  2690.79  198.893  2912.80  200.482  483.462   17.977  503.104   17.409 -19.64218 25.02480 
1 1 1   10    8   15 f  514.678   12.865  3040.30  151.793  2948.32  213.592  3134.16  215.760  506.146   18.439  521.916   18.060 -15.77005 25.81029 
1 1 1   10    8   16 o  222.930   7.7136  570.577   39.361  552.162   54.713  590.332   56.669  219.115   10.927  226.579   10.942 -7.464127 15.46387 
1 1 1   10    8   17 o  561.008   13.771  3612.37  177.111  3498.91  248.760  3729.01  252.222  551.389   19.712  569.294   19.354 -17.90485 27.62500 
1 1 1   10    8   18 o  843.571   28.139  8212.92  543.411   0.0000   0.0000  8212.92  543.411  ?   ?   843.571   28.139 0.000000 28.13945 
1 1 1   10    8   19 o  695.521   23.657  5575.46  376.645   0.0000   0.0000  5575.46  376.645  ?   ?   695.521   23.657 0.000000 23.65675 
1 1 1   10    8   20 o  871.185   28.975  8771.30  577.865   0.0000   0.0000  8771.30  577.865  ?   ?   871.185   28.975 0.000000 28.97487 
1 1 1   10    8   21 o  685.110   23.325  5414.41  365.802   0.0000   0.0000  5414.41  365.802  ?   ?   685.110   23.325 0.000000 23.32495 
1 1 1   10    8   22 o  749.153   17.658  6455.41  303.254  6473.59  426.166  6436.77  431.619  748.523   24.870  746.294   25.265 2.229065 35.45196 
1 1 1   10    8   23 o  615.174   14.821  4350.52  209.016  4356.45  292.710  4344.35  298.562  614.373   20.813  613.426   21.263 0.9471436 29.75412 
1 1 1   10    8   24 o  177.944   6.9151  363.778   28.155  394.311   37.990  326.575   41.935  185.133   8.9781  168.273   10.930 16.85982 14.14457 
1 1 1   10    8   25 o  347.068   9.3610  1384.27   74.412  1258.88  102.321  1525.03  108.411  330.488   13.534  363.873   13.017 -33.38562 18.77830 
1 1 1   10    8   26 o  307.198   8.7150  1084.72   61.312  1037.82   83.831  1138.67   89.905  300.071   12.212  314.295   12.503 -14.22388 17.47740 
1 1 1   10    8   27 o  355.341   9.6937  1452.69   78.891  1493.99  108.465  1406.29  114.955  359.801   13.172  348.832   14.406 10.96863 19.52044 
1 1 1   10    8   28 o  750.987   17.799  6541.15  306.420  6564.36  429.558  6517.10  437.231  747.611   25.099  744.511   25.656 3.099731 35.89169 
1 1 1   10    8   29 o  213.399   7.2729  523.789   35.527  536.047   47.786  508.639   53.123  215.599   9.6932  209.805   11.084 5.794006 14.72483 
1 1 1   10    8   30 o  117.133   6.2232  158.007   16.651  171.027   21.885  140.112   25.658  121.711   7.8861  109.797   10.314 11.91393 12.98366 
1 1 1   10    8   31 o  415.800   10.806  1996.12  102.913  1982.13  142.140  2011.54  149.197  412.945   15.040  415.750   15.682 -2.804810 21.72878 
1 1 1   10    8   32 f  471.957   16.747  2603.27  180.909  2603.27  180.909   0.0000   0.0000  471.957   16.747  ?   ?  0.000000 16.74744 
1 1 1   10    8   33 o  431.351   15.573  2174.05  153.736  2174.05  153.736   0.0000   0.0000  431.351   15.573  ?   ?  0.000000 15.57253 
1 1 1   10    8   34 f  189.094   9.3537  413.811   40.421  413.811   40.421   0.0000   0.0000  189.094   9.3537  ?   ?  0.000000 9.353691 
1 1 1   10    8   35 o   93.337   6.1673  100.634   13.122  103.517   17.086   96.488   20.489   94.430   7.9670   90.803   10.009 3.627937 12.79269 
1 1 1   10    8   36 o  171.372   10.441  341.539   40.824   0.0000   0.0000  341.539   40.824  ?   ?   171.372   10.441 0.000000 10.44099 
1 1 1   10    8   37 f  241.845   7.8386  675.832   43.401  686.992   58.567  662.239   64.637  243.055   10.536  238.166   11.876 4.889206 15.87618 
1 1 1   10    8   38 o  209.097   11.130  510.505   53.159   0.0000   0.0000  510.505   53.159  ?   ?   209.097   11.130 0.000000 11.12996 
1 1 1   10    8   39 o  277.573   12.750  907.260   80.913   0.0000   0.0000  907.260   80.913  ?   ?   277.573   12.750 0.000000 12.74989 
1 1 1   10    8   40 o  117.598   6.5098  160.278   17.481  134.648   22.359  200.578   28.037  107.146   9.1917  130.858   9.4090 -23.71201 13.15362 
1 1 1   10    8   41 f  292.091   8.6528  996.500   57.876  935.625   78.305  1069.79   85.921  280.443   12.209  299.613   12.537 -19.17053 17.49992 
1 1 1   10    8   42 o  166.618   9.2738  327.429   35.283  327.429   35.283   0.0000   0.0000  166.618   9.2738  ?   ?  0.000000 9.273828 
1 1 1   10    8   43 o   98.474   6.6512  113.452   14.927  107.983   19.319  121.555   23.513   95.281   8.9493  100.546   10.349 -5.264343 13.68168 
1 1 1   10    8   44 o   15.661   7.2198  -4.4822   6.0153  -7.0087   7.4148   0.3816   10.288   16.641   7.7874   24.257   10.385 -7.615871 12.98055 
1 1 1   10    8   45 o   93.626   6.8303  103.436   14.559  109.093   18.567   94.403   23.462   95.393   8.5818   86.836   12.115 8.557312 14.84665 
1 1 1   10    8   46 o   20.242   8.2182   2.2829   5.9574   1.5444   7.3128   3.7401   10.272   21.358   8.9298   26.053   10.709 -4.694296 13.94391 
1 1 1   10    8   48 o   80.930   8.8540   80.436   16.159   80.436   16.159   0.0000   0.0000   80.930   8.8540  ?   ?  0.000000 8.854039 
1 1 1   10    8   49 o   32.030   10.832   12.681   9.4518   12.681   9.4518   0.0000   0.0000   32.030   10.832  ?   ?  0.000000 10.83180 
1 1 1   10    8   50 o   28.443   9.6232   9.8513   7.4603   8.1433   9.1188   13.308   12.973   27.715   10.480   33.458   12.533 -5.743656 16.33695 
1 1 1   10    8   51 o   28.155   10.537   8.7211   9.1660   8.7211   9.1660   0.0000   0.0000   28.155   10.537  ?   ?  0.000000 10.53677 
1 1 1   10    9    0 o  406.526   10.778  1899.13  100.354  1775.43  142.519  2020.78  141.332  392.460   15.874  418.897   14.740 -26.43692 21.66224 
1 1 1   10    9    1 o  533.622   13.219  3273.16  161.712  3401.28  229.263  3146.31  228.131  542.930   18.447  522.035   19.095 20.89557 26.54999 
1 1 1   10    9    2 o  405.853   10.744  1892.92   99.875  1895.28  141.681  1890.59  140.813  405.573   15.266  405.080   15.191 0.4923096 21.53593 
1 1 1   10    9    3 o  429.669   11.205  2121.93  110.273  2125.58  156.258  2118.31  155.645  429.442   15.900  428.711   15.864 0.7309570 22.46053 
1 1 1   10    9    4 o  570.050   13.991  3736.83  182.831  3700.47  258.819  3773.04  258.306  565.974   19.979  571.556   19.744 -5.581421 28.08902 
1 1 1   10    9    5 o  639.157   21.938  4725.21  320.966   0.0000   0.0000  4725.21  320.966  ?   ?   639.157   21.938 0.000000 21.93796 
1 1 1   10    9    6 o   82.521   9.0670   79.099   16.870   0.0000   0.0000   79.099   16.870  ?   ?    82.521   9.0670 0.000000 9.066984 
1 1 1   10    9    7 o  758.003   25.565  6662.60  443.600   0.0000   0.0000  6662.60  443.600  ?   ?   758.003   25.565 0.000000 25.56486 
1 1 1   10    9    8 o  834.738   27.961  8094.25  534.303   0.0000   0.0000  8094.25  534.303  ?   ?   834.738   27.961 0.000000 27.96092 
1 1 1   10    9    9 f  328.785   9.4598  1241.78   71.227  1204.25  100.813  1279.19  100.647  323.390   13.629  333.365   13.196 -9.974091 18.97059 
1 1 1   10    9   10 o  264.346   11.896  804.186   71.905  804.186   71.905   0.0000   0.0000  264.346   11.896  ?   ?  0.000000 11.89596 
1 1 1   10    9   11 o  113.881   6.5840  149.230   17.115  136.596   24.148  161.983   24.262  108.659   9.7996  118.476   9.0002 -9.816978 13.30547 
1 1 1   10    9   12 o  131.922   9.6405  200.752   28.954   0.0000   0.0000  200.752   28.954  ?   ?   131.922   9.6405 0.000000 9.640456 
1 1 1   10    9   13 o  711.263   16.995  5814.97  277.107  6053.97  391.527  5575.08  392.250  724.413   23.608  694.934   24.661 29.47906 34.13931 
1 1 1   10    9   14 o  414.701   11.001  1974.64  104.488  1867.83  147.170  2083.20  148.375  402.929   15.964  425.627   15.231 -22.69769 22.06468 
1 1 1   10    9   15 o  515.980   12.886  3055.49  152.417  2864.57  214.567  3249.95  216.547  498.895   18.795  531.547   17.796 -32.65189 25.88314 
1 1 1   10    9   16 o  1048.49   24.103 12653.51  579.343 12166.65  818.071 13143.34  820.564  1025.22   34.858  1065.99   33.621 -40.76074 48.42971 
1 1 1   10    9   17 o  408.403   10.848  1914.80  101.478  1923.28  142.165  1905.99  144.898  409.003   15.189  407.127   15.554 1.875610 21.73968 
1 1 1   10    9   18 o  287.938   8.6509  951.716   57.038  869.617   79.145  1040.44   82.275  274.988   12.588  300.881   11.952 -25.89288 17.35836 
1 1 1   10    9   19 o  476.961   12.154  2612.43  132.787  2627.99  185.693  2596.14  189.958  477.959   16.974  474.998   17.475 2.960907 24.36176 
1 1 1   10    9   20 o  315.391   13.234  1143.97   95.469   0.0000   0.0000  1143.97   95.469  ?   ?   315.391   13.234 0.000000 13.23361 
1 1 1   10    9   21 o  541.560   19.210  3378.78  238.109   0.0000   0.0000  3378.78  238.109  ?   ?   541.560   19.210 0.000000 19.20961 
1 1 1   10    9   22 f  701.263   23.883  5682.12  383.392   0.0000   0.0000  5682.12  383.392  ?   ?   701.263   23.883 0.000000 23.88348 
1 1 1   10    9   23 o  195.583   10.633  440.483   47.494   0.0000   0.0000  440.483   47.494  ?   ?   195.583   10.633 0.000000 10.63270 
1 1 1   10    9   24 o  407.609   10.652  1909.71   99.447  1883.56  137.706  1938.20  143.769  404.271   14.884  410.034   15.322 -5.763489 21.36104 
1 1 1   10    9   25 o  192.318   7.0678  425.006   31.107  448.457   41.803  395.907   46.565  197.387   9.2642  185.264   11.014 12.12267 14.39198 
1 1 1   10    9   26 o  159.547   6.5258  292.615   23.818  265.200   31.592  328.721   36.255  151.656   9.1291  168.876   9.4020 -17.21989 13.10487 
1 1 1   10    9   27 o  305.036   8.8034  1070.21   61.496  1101.02   83.867  1034.39   90.441  308.967   11.863  299.232   13.217 9.735840 17.75983 
1 1 1   10    9   28 o  135.496   6.3261  211.229   19.596  216.519   25.855  204.088   30.039  137.007   8.2703  132.809   9.9386 4.197739 12.92955 
1 1 1   10    9   29 o  569.911   13.966  3756.27  182.461  3791.00  254.112  3719.31  262.153  569.838   19.481  563.972   20.310 5.865784 28.14260 
1 1 1   10    9   30 o   39.127   7.0649   18.132   6.1039   19.204   8.1965   16.798   9.1458   40.054   9.1302   37.592   10.307 2.461758 13.76903 
1 1 1   10    9   31 o  171.163   6.7030  337.221   26.251  334.782   34.847  340.420   39.915  170.261   8.9594  171.504   10.198 -1.243423 13.57484 
1 1 1   10    9   32 o  240.511   7.7009  666.408   42.405  653.638   57.025  682.205   63.422  237.677   10.492  242.614   11.435 -4.936523 15.51917 
1 1 1   10    9   33 o   69.197   8.0157   55.884   12.480   55.884   12.480   0.0000   0.0000   69.197   8.0157  ?   ?  0.000000 8.015702 
1 1 1   10    9   34 o  150.607   8.6232  262.493   29.648  262.493   29.648   0.0000   0.0000  150.607   8.6232  ?   ?  0.000000 8.623243 
1 1 1   10    9   36 o  182.277   6.8672  383.241   28.644  339.095   37.888  442.134   43.761  170.892   9.7113  195.183   9.8117 -24.29051 13.80503 
1 1 1   10    9   37 o   86.204   6.2189   86.010   12.207   72.530   15.701  106.613   19.410   78.697   8.8565   95.578   8.9633 -16.88123 12.60078 
1 1 1   10    9   38 o  110.868   6.4724  142.158   16.379  121.871   20.836  174.967   26.497  102.178   8.9865  122.451   9.5139 -20.27267 13.08706 
1 1 1   10    9   39 o   86.106   6.5516   86.063   12.835   84.860   16.288   88.035   20.849   85.143   8.4564   86.191   10.787 -1.047745 13.70689 
1 1 1   10    9   40 o  236.287   12.012  660.320   64.852   0.0000   0.0000  660.320   64.852  ?   ?   236.287   12.012 0.000000 12.01193 
1 1 1   10    9   42 f  109.487   6.6441  139.819   16.598  135.194   21.269  147.022   26.544  106.980   8.7488  110.855   10.573 -3.875092 13.72338 
1 1 1   10    9   43 o  100.252   6.5153  117.562   14.893  107.685   19.021  133.209   23.940   95.131   8.8224  105.347   10.034 -10.21564 13.36094 
1 1 1   10    9   44 o   90.015   6.7578   95.322   13.843   94.396   17.596   96.825   22.426   88.812   8.7562   88.769   11.274 0.4298401E-01 14.27502 
1 1 1   10    9   45 o   37.622   9.2892   17.630   7.9630   8.4263   9.8492   34.999   13.531   29.219   10.925   52.474   11.561 -23.25518 15.90614 
1 1 1   10    9   46 o   57.188   7.4829   39.419   9.5750   32.001   11.793   53.771   16.403   50.251   10.572   65.082   11.410 -14.83101 15.55501 
1 1 1   10    9   47 o   42.894   8.4711   22.863   8.0341   27.956   9.9432   13.284   13.636   47.123   9.5322   34.555   12.868 12.56810 16.01371 
1 1 1   10    9   48 o   50.986   8.2111   32.069   9.2715   22.996   11.466   49.210   15.759   41.852   11.566   61.532   11.597 -19.68035 16.37877 
1 1 1   10    9   50 o   51.286   10.008   34.185   11.343   34.185   11.343   0.0000   0.0000   51.286   10.008  ?   ?  0.000000 10.00753 
1 1 1   10   10    0 o  307.155   8.9823  1083.61   63.180  986.961   90.029  1177.41   88.686  292.738   13.451  319.924   12.114 -27.18646 18.10232 
1 1 1   10   10    1 o  510.317   12.791  2994.52  149.519  2917.32  212.121  3070.75  210.789  502.831   18.433  516.006   17.846 -13.17557 25.65675 
1 1 1   10   10    2 o  154.133   6.7969  273.039   23.957  254.621   34.211  290.762   33.560  148.579   10.104  158.892   9.2534 -10.31282 13.70107 
1 1 1   10   10    3 o  629.438   15.205  4558.32  219.407  4523.64  310.789  4592.77  309.790  625.458   21.708  630.284   21.472 -4.826355 30.53340 
1 1 1   10   10    4 o  248.188   8.0255  707.517   45.602  676.673   64.804  737.771   64.182  242.422   11.695  253.210   11.084 -10.78792 16.11308 
1 1 1   10   10    5 o  166.518   9.8042  319.418   37.260   0.0000   0.0000  319.418   37.260  ?   ?   166.518   9.8042 0.000000 9.804201 
1 1 1   10   10    6 o  544.047   19.132  3416.72  238.248   0.0000   0.0000  3416.72  238.248  ?   ?   544.047   19.132 0.000000 19.13244 
1 1 1   10   10    7 o  556.531   19.508  3575.59  248.497   0.0000   0.0000  3575.59  248.497  ?   ?   556.531   19.508 0.000000 19.50762 
1 1 1   10   10    8 o  169.755   9.9642  331.927   38.606   0.0000   0.0000  331.927   38.606  ?   ?   169.755   9.9642 0.000000 9.964239 
1 1 1   10   10    9 o  685.091   23.372  5426.98  366.527  5426.98  366.527   0.0000   0.0000  685.091   23.372  ?   ?  0.000000 23.37195 
1 1 1   10   10   10 o  193.747   7.4063  431.198   32.835  366.125   46.494  495.947   46.378  178.209   11.441  207.654   9.7699 -29.44513 15.04485 
1 1 1   10   10   11 o  553.063   19.474  3525.43  246.525   0.0000   0.0000  3525.43  246.525  ?   ?   553.063   19.474 0.000000 19.47444 
1 1 1   10   10   12 o  937.527   21.787 10122.46  468.251  9514.20  661.968 10731.61  662.447  905.936   31.924  962.826   30.049 -56.89044 43.84197 
1 1 1   10   10   13 o  715.978   17.067  5890.79  280.120  5881.65  395.944  5899.95  396.355  714.098   24.222  715.212   24.209 -1.113525 34.24573 
1 1 1   10   10   14 o  431.507   11.361  2137.88  112.284  2117.71  158.432  2158.24  159.159  429.093   16.135  433.193   16.055 -4.100037 22.76151 
1 1 1   10   10   15 o  804.563   18.910  7439.26  348.773  7284.85  492.312  7594.84  494.174  794.624   27.065  811.463   26.601 -16.83832 37.94932 
1 1 1   10   10   16 f  775.231   18.225  6905.30  323.889  6571.36  456.761  7243.03  459.347  754.792   26.438  792.676   25.311 -37.88391 36.60071 
1 1 1   10   10   17 o  546.876   13.498  3432.77  169.222  3268.49  238.015  3600.68  240.639  532.877   19.517  559.418   18.791 -26.54150 27.09267 
1 1 1   10   10   18 o  1008.78   23.207 11715.14  536.675 11175.11  757.288 12260.00  760.669  982.352   33.677  1029.41   32.274 -47.05475 46.64485 
1 1 1   10   10   19 o  842.101   19.668  8155.82  379.684  8030.08  534.884  8283.52  539.048  833.672   28.027  846.793   27.806 -13.12079 39.48060 
1 1 1   10   10   20 o  703.423   16.813  5687.28  271.127  5822.38  381.004  5548.68  385.906  710.426   23.426  693.336   24.317 17.09045 33.76562 
1 1 1   10   10   21 o  741.808   17.712  6329.83  301.199  6644.31  423.036  6006.50  428.945  758.432   24.363  720.683   26.006 37.74921 35.63484 
1 1 1   10   10   22 o  230.231   11.428  610.121   60.125   0.0000   0.0000  610.121   60.125  ?   ?   230.231   11.428 0.000000 11.42752 
1 1 1   10   10   23 o  226.089   11.339  588.617   58.584   0.0000   0.0000  588.617   58.584  ?   ?   226.089   11.339 0.000000 11.33938 
1 1 1   10   10   24 o  440.310   16.457  2237.81  165.827   0.0000   0.0000  2237.81  165.827  ?   ?   440.310   16.457 0.000000 16.45742 
1 1 1   10   10   25 o  310.856   13.115  1114.44   93.251   0.0000   0.0000  1114.44   93.251  ?   ?   310.856   13.115 0.000000 13.11506 
1 1 1   10   10   26 o  329.279   9.2251  1247.03   69.567  1254.38   95.147  1238.58  101.974  329.764   12.609  327.507   13.612 2.257843 18.55475 
1 1 1   10   10   27 o  232.812   10.234  624.832   54.489  624.832   54.489   0.0000   0.0000  232.812   10.234  ?   ?  0.000000 10.23446 
1 1 1   10   10   28 o  316.678   8.8396  1154.19   64.110  1064.32   87.226  1259.78   94.546  303.450   12.566  330.194   12.513 -26.74347 17.73362 
1 1 1   10   10   29 o   95.797   6.0444  105.792   13.206   99.991   17.256  113.993   20.518   92.893   8.1870   99.111   9.1331 -6.217560 12.26547 
1 1 1   10   10   30 o  118.700   6.2715  162.294   17.005  181.357   22.321  135.925   26.252  125.338   7.8072  108.035   10.742 17.30235 13.27938 
1 1 1   10   10   31 o  393.460   10.433  1787.99   94.019  1788.75  129.099  1787.14  137.197  392.213   14.383  391.667   15.310 0.5466614 21.00588 
1 1 1   10   10   32 o  392.910   14.438  1798.56  129.828  1798.56  129.828   0.0000   0.0000  392.910   14.438  ?   ?  0.000000 14.43823 
1 1 1   10   10   33 o  400.782   10.452  1858.65   95.951  1746.36  131.727  1985.56  140.044  386.604   14.891  412.292   14.841 -25.68826 21.02382 
1 1 1   10   10   34 o   55.643   11.112   37.119   13.677   0.0000   0.0000   37.119   13.677  ?   ?    55.643   11.112 0.000000 11.11164 
1 1 1   10   10   35 o  222.696   10.080  575.189   51.328  575.189   51.328   0.0000   0.0000  222.696   10.080  ?   ?  0.000000 10.08026 
1 1 1   10   10   36 o  179.969   9.2159  375.644   37.895  375.644   37.895   0.0000   0.0000  179.969   9.2159  ?   ?  0.000000 9.215948 
1 1 1   10   10   38 o   71.257   6.5423   59.042   10.568   46.341   13.062   83.105   17.979   62.518   9.4052   84.092   9.4923 -21.57341 13.36272 
1 1 1   10   10   39 o   34.587   8.2634   14.425   6.4620   12.520   7.6101   19.350   12.235   32.515   9.5695   40.368   12.195 -7.852810 15.50175 
1 1 1   10   10   40 o   46.149   9.3901   25.743   9.5958   36.592   12.513   10.253   14.952   55.030   10.297   34.825   13.359 20.20533 16.86679 
1 1 1   10   10   41 o  172.965   11.073  355.853   43.674   0.0000   0.0000  355.853   43.674  ?   ?   172.965   11.073 0.000000 11.07266 
1 1 1   10   10   42 o   31.276   11.591   9.4833   11.039   0.0000   0.0000   9.4833   11.039  ?   ?    31.276   11.591 0.000000 11.59061 
1 1 1   10   10   43 o   43.813   12.596   24.049   13.323   0.0000   0.0000   24.049   13.323  ?   ?    43.813   12.596 0.000000 12.59551 
1 1 1   10   10   44 o   43.422   8.6833   23.115   8.3413   27.101   10.299   15.512   14.222   46.732   9.9204   37.111   13.243 9.621101 16.54645 
1 1 1   10   10   45 o   63.541   7.2405   48.225   10.359   44.155   12.921   55.546   17.331   59.804   9.7611   66.211   11.853 -6.406399 15.35507 
1 1 1   10   10   46 o   52.118   7.8939   33.064   9.1366   27.041   11.320   44.321   15.476   45.935   10.912   58.609   11.925 -12.67412 16.16397 
1 1 1   10   10   47 o   65.628   7.2828   51.868   10.773   53.562   13.442   48.825   18.012   65.823   9.1554   60.449   13.355 5.373756 16.19154 
1 1 1   10   10   48 o   52.336   7.9825   33.690   9.2745   35.203   11.436   30.782   15.852   52.653   9.8362   47.362   13.776 5.291229 16.92700 
1 1 1   10   10   49 o   23.004   9.3862   3.4368   7.8173   3.4368   7.8173   0.0000   0.0000   23.004   9.3862  ?   ?  0.000000 9.386174 
1 1 1   10   10   50 o   38.257   10.923   19.532   10.054   19.532   10.054   0.0000   0.0000   38.257   10.923  ?   ?  0.000000 10.92332 
1 1 1   10   11    0 o  413.250   10.869  1961.94  102.878  1920.77  146.562  2001.94  144.443  408.381   15.684  417.001   15.135 -8.619904 21.79601 
1 1 1   10   11    1 o  415.083   15.563  1984.49  147.828  1984.49  147.828   0.0000   0.0000  415.083   15.563  ?   ?  0.000000 15.56294 
1 1 1   10   11    2 o  606.845   14.734  4234.64  204.980  4180.05  290.626  4288.68  289.150  601.546   21.108  609.405   20.728 -7.859070 29.58328 
1 1 1   10   11    3 o  320.422   9.2001  1179.30   67.510  1174.04   96.022  1184.44   94.934  319.359   13.144  320.793   12.936 -1.434570 18.44152 
1 1 1   10   11    4 o  511.070   12.822  3003.18  150.106  2836.64  212.768  3168.20  211.798  495.803   18.753  524.213   17.650 -28.40942 25.75272 
1 1 1   10   11    5 o  542.978   13.435  3388.52  167.230  3331.41  236.943  3445.20  236.058  537.277   19.269  546.462   18.872 -9.184814 26.97074 
1 1 1   10   11    6 o  730.802   24.671  6183.19  412.725   0.0000   0.0000  6183.19  412.725  ?   ?   730.802   24.671 0.000000 24.67091 
1 1 1   10   11    7 o  987.187   32.690 11351.32  738.783   0.0000   0.0000 11351.32  738.783  ?   ?   987.187   32.690 0.000000 32.69022 
1 1 1   10   11    9 o  749.654   25.253  6499.12  433.363   0.0000   0.0000  6499.12  433.363  ?   ?   749.654   25.253 0.000000 25.25298 
1 1 1   10   11   10 o  877.678   29.188  8922.77  586.451   0.0000   0.0000  8922.77  586.451  ?   ?   877.678   29.188 0.000000 29.18785 
1 1 1   10   11   11 o  233.569   7.9439  626.429   42.473  605.019   60.242  647.591   59.892  229.310   11.496  237.294   11.040 -7.983673 15.93898 
1 1 1   10   11   12 o  419.014   11.100  2016.06  106.524  1958.41  150.548  2073.87  150.749  412.579   15.947  424.625   15.512 -12.04669 22.24751 
1 1 1   10   11   13 o  556.110   13.759  3550.17  175.408  3441.99  247.848  3658.72  248.282  546.774   19.806  563.816   19.237 -17.04230 27.61070 
1 1 1   10   11   14 o  470.639   12.103  2543.37  130.469  2528.90  184.389  2557.88  184.632  468.878   17.184  471.568   17.107 -2.689331 24.24739 
1 1 1   10   11   15 o  555.611   13.756  3543.38  175.207  3373.81  247.345  3714.15  248.218  541.370   19.964  568.157   19.085 -26.78687 27.61871 
1 1 1   10   11   16 o   40.307   7.1196   19.184   6.3381   16.387   8.7167   22.321   9.2324   37.174   10.008   43.269   9.5625 -6.094460 13.84201 
1 1 1   10   11   17 o  463.206   11.873  2463.72  125.976  2308.79  176.717  2623.79  179.633  447.944   17.241  477.647   16.430 -29.70364 23.81578 
1 1 1   10   11   18 o  568.626   13.992  3712.40  182.397  3710.96  256.375  3713.88  259.550  567.703   19.729  567.896   19.968 -0.1928711 28.07068 
1 1 1   10   11   19 o  699.752   16.582  5627.11  265.992  5266.50  374.313  5994.96  378.054  675.542   24.209  721.056   22.900 -45.51337 33.32437 
1 1 1   10   11   20 o  296.697   8.8386  1010.75   60.050  988.695   83.239  1034.69   86.715  293.190   12.413  299.925   12.640 -6.734924 17.71574 
1 1 1   10   11   21 f  308.363   9.1054  1091.99   64.296  1179.25   88.869  996.147   93.138  320.230   12.128  294.124   13.852 26.10532 18.41091 
1 1 1   10   11   22 o  204.216   7.3018  479.018   34.129  419.944   46.211  549.902   50.620  190.955   10.598  218.630   10.127 -27.67552 14.65876 
1 1 1   10   11   23 o  782.309   18.254  7058.94  327.362  6715.59  459.166  7413.88  466.850  760.029   26.394  798.972   25.521 -38.94287 36.71465 
1 1 1   10   11   24 o  285.058   12.671  936.707   82.599   0.0000   0.0000  936.707   82.599  ?   ?   285.058   12.671 0.000000 12.67149 
1 1 1   10   11   25 o  431.943   16.333  2157.72  161.441   0.0000   0.0000  2157.72  161.441  ?   ?   431.943   16.333 0.000000 16.33319 
1 1 1   10   11   26 o  203.256   10.975  476.831   50.948   0.0000   0.0000  476.831   50.948  ?   ?   203.256   10.975 0.000000 10.97495 
1 1 1   10   11   27 o  288.097   8.3821  954.795   55.300  878.187   74.815  1047.06   82.106  275.782   11.861  301.167   11.916 -25.38550 16.81316 
1 1 1   10   11   28 o  364.030   9.8776  1526.79   82.355  1538.36  112.635  1513.50  120.718  364.598   13.499  361.343   14.603 3.255005 19.88683 
1 1 1   10   11   29 o  778.820   18.709  7077.20  334.027  7327.26  467.762  6816.99  477.149  785.653   26.007  756.164   27.572 29.48865 37.90232 
1 1 1   10   11   30 o  143.387   6.5026  236.727   21.319  255.847   27.925  210.016   33.007  148.885   8.2136  134.479   10.797 14.40556 13.56635 
1 1 1   10   11   31 o   26.507   8.4670   7.9078   5.8070   7.9078   5.8070   0.0000   0.0000   26.507   8.4670  ?   ?  0.000000 8.466998 
1 1 1   10   11   32 o  246.708   7.7812  701.554   43.953  668.196   58.859  743.605   66.084  240.162   10.718  253.200   11.414 -13.03786 15.65748 
1 1 1   10   11   33 o  215.769   11.277  540.781   55.585   0.0000   0.0000  540.781   55.585  ?   ?   215.769   11.277 0.000000 11.27669 
1 1 1   10   11   34 o  242.120   7.8528  676.453   43.529  699.420   58.252  647.413   65.503  245.597   10.370  235.760   12.161 9.836258 15.98178 
1 1 1   10   11   35 o   51.997   6.8977   31.676   8.0194   38.037   10.070   20.646   13.260   56.887   7.9372   41.944   12.701 14.94349 14.97749 
1 1 1   10   11   36 o   61.717   6.5252   44.354   9.0923   48.195   11.413   37.683   15.043   64.135   7.9315   55.828   12.103 8.307758 14.47068 
1 1 1   10   11   37 o  145.437   8.6334  245.606   28.655  245.606   28.655   0.0000   0.0000  145.437   8.6334  ?   ?  0.000000 8.633360 
1 1 1   10   11   38 o   74.666   8.0915   65.278   13.629   65.278   13.629   0.0000   0.0000   74.666   8.0915  ?   ?  0.000000 8.091546 
1 1 1   10   11   39 o  118.979   6.5737  164.063   17.860  151.791   22.808  183.518   28.717  113.925   8.8013  124.952   10.112 -11.02726 13.40543 
1 1 1   10   11   40 o   77.260   6.8443   69.697   11.997   73.883   15.147   62.651   19.652   79.189   8.4754   71.725   12.400 7.463791 15.01995 
1 1 1   10   11   41 o  128.550   8.6017  194.365   25.203  194.365   25.203   0.0000   0.0000  128.550   8.6017  ?   ?  0.000000 8.601723 
1 1 1   10   11   42 o   66.172   7.0814   51.640   10.575   55.577   13.268   44.781   17.512   68.216   8.6806   59.642   13.162 8.573685 15.76640 
1 1 1   10   11   43 o   21.701   9.6362  -2.7727   9.5784   0.0000   0.0000  -2.7727   9.5784  ?   ?    21.701   9.6362 0.000000 9.636160 
1 1 1   10   11   44 o   97.268   11.239  116.574   24.601   0.0000   0.0000  116.574   24.601  ?   ?    97.268   11.239 0.000000 11.23929 
1 1 1   10   11   45 o   73.291   6.9506   63.869   11.539   66.837   14.445   58.636   19.181   74.282   8.6438   67.395   12.884 6.887184 15.51506 
1 1 1   10   11   46 o   45.021   8.2394   24.984   8.1905   26.365   10.241   22.534   13.645   45.598   10.067   41.626   12.937 3.971798 16.39195 
1 1 1   10   11   47 o   39.102   8.9827   19.265   7.8824   27.041   9.6981   4.1311   13.530   46.302   9.4568   28.819   12.104 17.48308 15.36038 
1 1 1   10   11   48 o   44.247   8.8814   24.690   8.6953   28.542   10.832   17.709   14.581   46.988   10.337   37.523   13.407 9.465027 16.92945 
1 1 1   10   11   49 f   52.755   9.9391   35.909   11.579   35.909   11.579   0.0000   0.0000   52.755   9.9391  ?   ?  0.000000 9.939133 
1 1 1   10   12    0 o  376.059   10.149  1624.14   87.414  1638.49  124.945  1610.38  122.341  377.342   14.471  374.104   14.292 3.237488 20.33842 
1 1 1   10   12    1 f  824.443   19.377  7827.53  366.219  7453.55  519.176  8197.89  516.658  801.908   28.286  841.509   26.816 -39.60114 38.97712 
1 1 1   10   12    2 o  278.962   8.4828  893.651   54.185  876.891   77.509  909.671   75.779  276.048   12.279  281.214   11.781 -5.165283 17.01642 
1 1 1   10   12    3 o  604.035   14.685  4194.15  203.352  4073.46  288.391  4313.50  286.782  593.981   21.213  611.399   20.490 -17.41803 29.49312 
1 1 1   10   12    4 o  169.590   6.9688  330.435   27.035  308.592   38.650  351.360   37.830  163.637   10.356  174.720   9.4803 -11.08345 14.04030 
1 1 1   10   12    5 o  395.082   10.574  1793.07   95.681  1685.12  135.843  1899.36  134.791  382.501   15.524  406.246   14.497 -23.74518 21.24036 
1 1 1   10   12    6 o  563.541   13.854  3649.15  178.980  3596.22  253.593  3701.68  252.643  558.370   19.843  566.572   19.480 -8.201782 27.80706 
1 1 1   10   12    8 o  536.290   18.887  3314.16  231.834   0.0000   0.0000  3314.16  231.834  ?   ?   536.290   18.887 0.000000 18.88675 
1 1 1   10   12    9 o  541.937   19.066  3383.47  236.494   0.0000   0.0000  3383.47  236.494  ?   ?   541.937   19.066 0.000000 19.06554 
1 1 1   10   12   10 o  619.407   21.331  4422.07  302.436   0.0000   0.0000  4422.07  302.436  ?   ?   619.407   21.331 0.000000 21.33078 
1 1 1   10   12   11 o  788.383   18.595  7145.95  336.072  6971.79  475.753  7319.43  474.803  777.008   26.749  796.318   26.044 -19.31049 37.33369 
1 1 1   10   12   12 o  189.553   7.3557  412.643   31.903  392.320   45.314  432.616   44.923  184.608   10.754  193.930   10.140 -9.322525 14.78059 
1 1 1   10   12   13 o  202.872   7.5300  472.605   34.959  424.258   49.405  521.089   49.475  191.966   11.276  212.891   10.167 -20.92490 15.18282 
1 1 1   10   12   14 o  855.630   20.007  8416.78  392.431  7713.10  554.705  9121.87  555.259  817.087   29.663  889.192   27.272 -72.10559 40.29453 
1 1 1   10   12   15 o  291.829   8.8900  977.669   59.405  959.055   83.838  996.439   84.187  288.803   12.694  294.402   12.502 -5.599213 17.81713 
1 1 1   10   12   16 o  814.699   19.141  7630.26  357.481  7386.51  505.013  7875.06  506.099  799.852   27.583  826.084   26.760 -26.23138 38.43081 
1 1 1   10   12   17 o  636.761   15.430  4657.03  225.245  4761.22  317.307  4551.19  319.796  642.864   21.561  628.407   22.234 14.45697 30.97163 
1 1 1   10   12   18 o  1040.38   24.088 12473.69  574.505 12714.99  810.727 12230.29  814.230  1047.14   33.817  1026.67   34.645 20.46692 48.41368 
1 1 1   10   12   19 o  646.290   15.541  4799.74  230.257  4624.02  323.686  4979.75  327.615  633.115   22.337  657.148   21.777 -24.03302 31.19588 
1 1 1   10   12   20 o  246.168   8.0920  695.891   45.603  713.695   62.928  676.200   66.180  249.103   11.047  242.386   11.947 6.717194 16.27179 
1 1 1   10   12   21 o  310.057   9.0722  1104.15   64.415  1094.72   89.135  1114.46   93.194  308.437   12.633  311.165   13.094 -2.728241 18.19452 
1 1 1   10   12   22 o  259.302   8.1792  772.351   48.559  738.243   66.499  811.317   71.076  253.237   11.485  265.478   11.708 -12.24043 16.40017 
1 1 1   10   12   23 o  258.657   8.1624  768.725   48.339  763.043   65.777  775.396   71.276  257.425   11.173  259.413   12.018 -1.987488 16.40930 
1 1 1   10   12   24 o  139.357   6.4857  223.329   20.663  195.896   27.276  260.277   31.654  130.265   9.1928  150.240   9.2353 -19.97531 13.03067 
1 1 1   10   12   25 o  298.823   8.9768  1027.03   61.424  1142.73   83.401  889.878   90.805  314.874   11.574  277.376   14.329 37.49857 18.41933 
1 1 1   10   12   26 o   61.167   10.083   44.170   13.647   0.0000   0.0000   44.170   13.647  ?   ?    61.167   10.083 0.000000 10.08349 
1 1 1   10   12   27 o  299.887   13.104  1040.31   89.867   0.0000   0.0000  1040.31   89.867  ?   ?   299.887   13.104 0.000000 13.10373 
1 1 1   10   12   28 o  766.356   26.601  6969.94  466.621   0.0000   0.0000  6969.94  466.621  ?   ?   766.356   26.601 0.000000 26.60074 
1 1 1   10   12   29 f   64.411   6.2691   48.104   9.1400   47.982   11.628   48.301   14.786   64.083   8.0952   63.911   10.453 0.1718140 13.22095 
1 1 1   10   12   30 f  142.031   6.3731  232.281   20.698  208.223   26.961  266.807   32.298  134.168   8.8147  151.871   9.3218 -17.70361 12.82951 
1 1 1   10   12   31 o  193.041   7.0055  429.197   30.950  407.089   40.827  459.069   47.458  187.612   9.5239  199.086   10.435 -11.47423 14.12775 
1 1 1   10   12   32 o  381.784   10.275  1686.08   89.851  1697.43  122.794  1672.99  131.822  381.560   14.062  378.246   15.234 3.313873 20.73198 
1 1 1   10   12   33 o   77.201   6.2052   68.985   10.890   71.020   13.830   65.666   17.665   78.119   7.8281   74.593   10.631 3.525978 13.20188 
1 1 1   10   12   34 o   56.334   6.3385   36.971   8.0439   26.345   10.116   55.244   13.266   46.880   9.7316   68.655   8.6180 -21.77510 12.99900 
1 1 1   10   12   35 o  329.365   9.2369  1255.71   69.675  1201.08   94.411  1321.05  103.250  320.642   12.870  336.018   13.431 -15.37653 18.60197 
1 1 1   10   12   36 o  183.966   6.8876  390.694   28.996  329.680   37.873  477.121   45.075  168.325   9.8578  202.634   9.7318 -34.30946 13.85221 
1 1 1   10   12   37 o  274.839   8.1152  874.337   51.074  714.013   68.042  1081.27   77.301  246.871   12.059  304.398   11.096 -57.52768 16.38756 
1 1 1   10   12   38 f  269.094   8.3151  840.232   51.233  814.363   68.294  873.527   77.480  263.544   11.330  272.342   12.443 -8.798401 16.82876 
1 1 1   10   12   39 o   54.032   9.8479   35.127   11.749   35.127   11.749   0.0000   0.0000   54.032   9.8479  ?   ?  0.000000 9.847912 
1 1 1   10   12   40 o   43.663   10.186   23.298   10.008   23.298   10.008   0.0000   0.0000   43.663   10.186  ?   ?  0.000000 10.18594 
1 1 1   10   12   41 o   33.921   9.0934   13.999   7.2150   15.953   8.6598   9.5625   13.046   36.183   10.071   32.782   12.502 3.401196 16.05447 
1 1 1   10   12   42 o  132.846   6.7309  206.297   20.432  209.107   26.055  201.810   32.927  132.942   8.5952  129.185   11.230 3.756973 14.14151 
1 1 1   10   12   43 o   25.341   9.2678   6.3648   7.0190   6.9031   8.7481   5.3919   11.760   27.276   10.276   28.732   11.589 -1.456369 15.48860 
1 1 1   10   12   44 o   69.946   6.9510   58.053   10.998   56.909   13.577   60.234   18.757   68.541   8.8473   68.920   12.324 -0.3792496 15.17099 
1 1 1   10   12   45 o   92.648   11.797  108.265   24.489   0.0000   0.0000  108.265   24.489  ?   ?    92.648   11.797 0.000000 11.79737 
1 1 1   10   12   46 o   35.410   13.075   14.248   14.024   0.0000   0.0000   14.248   14.024  ?   ?    35.410   13.075 0.000000 13.07467 
1 1 1   10   12   47 f   46.678   8.3321   27.003   8.5888   32.796   10.389   14.494   15.265   51.174   9.1938   35.877   13.561 15.29647 16.38376 
1 1 1   10   12   48 o   68.867   9.0381   59.219   13.925   59.219   13.925   0.0000   0.0000   68.867   9.0381  ?   ?  0.000000 9.038150 
1 1 1   10   12   49 o   25.147   9.6349   6.1985   7.7714   6.1985   7.7714   0.0000   0.0000   25.147   9.6349  ?   ?  0.000000 9.634909 
1 1 1   10   13    0 o  461.504   11.883  2446.45  125.612  2182.14  179.079  2702.44  176.238  435.231   17.987  484.675   15.883 -49.44397 23.99611 
1 1 1   10   13    1 o  450.406   11.603  2330.21  119.702  2233.25  170.717  2423.98  167.887  440.397   16.941  458.957   15.981 -18.55939 23.28959 
1 1 1   10   13    2 o  1128.67   25.964 14711.99  671.788 14676.61  951.463 14747.17  948.647  1122.39   37.029  1125.19   36.827 -2.796387 52.22435 
1 1 1   10   13    3 o  391.057   10.472  1756.32   93.796  1686.23  133.716  1824.22  131.603  382.739   15.271  398.202   14.441 -15.46332 21.01714 
1 1 1   10   13    4 o  512.602   12.848  3019.42  150.860  2881.43  214.322  3154.93  212.387  500.030   18.730  523.399   17.726 -23.36810 25.78846 
1 1 1   10   13    5 o  750.181   17.786  6473.70  305.881  6039.88  433.330  6904.53  431.836  722.641   26.201  773.152   24.395 -50.51068 35.79943 
1 1 1   10   13    6 o  448.097   16.465  2311.43  168.843  2311.43  168.843   0.0000   0.0000  448.097   16.465  ?   ?  0.000000 16.46462 
1 1 1   10   13    7 o  369.165   10.097  1564.93   85.367  1557.00  121.156  1572.76  120.302  367.884   14.394  369.760   14.219 -1.876587 20.23252 
1 1 1   10   13    8 o  632.534   21.667  4612.47  313.713   0.0000   0.0000  4612.47  313.713  ?   ?   632.534   21.667 0.000000 21.66661 
1 1 1   10   13    9 o  609.134   20.985  4275.18  292.605   0.0000   0.0000  4275.18  292.605  ?   ?   609.134   20.985 0.000000 20.98545 
1 1 1   10   13   10 f  167.520   9.9284  323.063   37.957   0.0000   0.0000  323.063   37.957  ?   ?   167.520   9.9284 0.000000 9.928403 
1 1 1   10   13   11 o  566.290   19.779  3691.78  256.372   0.0000   0.0000  3691.78  256.372  ?   ?   566.290   19.779 0.000000 19.77883 
1 1 1   10   13   12 o  455.134   11.793  2378.49  122.945  2347.66  174.324  2409.00  173.420  451.761   16.862  457.662   16.557 -5.900787 23.63161 
1 1 1   10   13   13 o  664.379   15.986  5069.33  243.469  5019.34  344.691  5119.09  343.945  660.038   22.815  666.613   22.539 -6.575012 32.07080 
1 1 1   10   13   14 o  667.867   16.057  5122.99  245.840  4933.94  347.690  5312.00  347.650  654.305   23.217  679.072   22.363 -24.76648 32.23509 
1 1 1   10   13   15 o  1210.51   27.776 16901.71  770.787 16270.40  1089.91 17533.38  1090.21  1182.98   40.248  1228.71   38.753 -45.73315 55.87214 
1 1 1   10   13   16 o  137.306   6.9127  216.733   21.689  204.444   30.499  229.305   30.849  133.115   10.069  141.059   9.5971 -7.943466 13.91022 
1 1 1   10   13   17 o  1120.74   25.868 14487.10  664.623 15067.93  939.096 13904.23  940.744  1139.14   36.006  1093.59   37.581 45.54761 52.04574 
1 1 1   10   13   18 o  813.796   19.095  7619.57  356.239  7387.06  502.425  7854.65  505.182  799.224   27.463  824.340   26.768 -25.11603 38.35041 
1 1 1   10   13   19 o   96.263   6.5025  106.753   14.265   84.016   19.526  132.782   20.892   84.951   10.232  107.243   8.5691 -22.29250 13.34647 
1 1 1   10   13   20 o  504.108   12.677  2921.03  146.383  2781.93  204.902  3066.02  209.198  491.209   18.228  515.794   17.719 -24.58469 25.42044 
1 1 1   10   13   21 o  903.408   21.010  9422.18  435.110  9110.44  612.705  9739.34  618.006  884.453   30.263  914.859   29.506 -30.40601 42.26660 
1 1 1   10   13   22 o  452.966   11.770  2359.95  122.117  2441.65  170.088  2273.03  175.435  460.049   16.153  443.650   17.283 16.39899 23.65582 
1 1 1   10   13   23 o  504.412   12.749  2929.89  147.308  2992.95  205.200  2862.82  211.597  508.752   17.621  497.308   18.593 11.44397 25.61639 
1 1 1   10   13   24 o  412.643   15.097  1967.45  142.573  1967.45  142.573   0.0000   0.0000  412.643   15.097  ?   ?  0.000000 15.09724 
1 1 1   10   13   25 o  390.252   10.474  1753.59   93.615  1775.20  128.629  1729.24  136.506  391.879   14.342  386.508   15.437 5.371521 21.07153 
1 1 1   10   13   26 o  264.497   12.347  808.539   74.657   0.0000   0.0000  808.539   74.657  ?   ?   264.497   12.347 0.000000 12.34667 
1 1 1   10   13   27 f  385.944   10.274  1716.87   90.817  1668.86  123.887  1772.63  133.522  379.527   14.265  390.968   14.925 -11.44101 20.64532 
1 1 1   10   13   28 o   62.257   10.234   45.823   14.099   0.0000   0.0000   45.823   14.099  ?   ?    62.257   10.234 0.000000 10.23368 
1 1 1   10   13   29 o  116.687   10.071  158.145   26.676   0.0000   0.0000  158.145   26.676  ?   ?   116.687   10.071 0.000000 10.07087 
1 1 1   10   13   31 o  570.384   19.847  3845.80  259.123  3845.80  259.123   0.0000   0.0000  570.384   19.847  ?   ?  0.000000 19.84730 
1 1 1   10   13   32 o  220.400   11.569  564.576   58.247   0.0000   0.0000  564.576   58.247  ?   ?   220.400   11.569 0.000000 11.56868 
1 1 1   10   13   33 o   43.198   6.6868   21.977   6.4081   22.343   8.0032   21.323   10.696   43.289   8.3675   42.125   10.970 1.164341 13.79687 
1 1 1   10   13   34 f  306.223   8.7945  1084.10   61.673  1018.19   83.061  1165.09   92.072  295.557   12.286  315.998   12.736 -20.44144 17.69603 
1 1 1   10   13   35 o  152.360   6.6157  267.894   23.052  247.790   29.775  297.977   36.422  146.107   8.9322  160.034   9.9775 -13.92764 13.39157 
1 1 1   10   13   36 o  119.267   6.4196  164.366   17.487  160.270   22.206  171.052   28.374  117.449   8.3011  120.920   10.335 -3.470726 13.25575 
1 1 1   10   13   37 o  166.218   6.8818  319.458   26.166  314.669   33.990  326.424   40.996  164.446   9.0512  166.987   10.767 -2.541321 14.06569 
1 1 1   10   13   38 o  151.233   6.7903  264.845   23.482  267.443   30.328  260.956   37.103  151.464   8.7720  148.918   10.945 2.546265 14.02630 
1 1 1   10   13   39 f  168.125   11.246  334.522   43.096   0.0000   0.0000  334.522   43.096  ?   ?   168.125   11.246 0.000000 11.24635 
1 1 1   10   13   40 o   52.522   7.6501   32.777   8.9406   25.526   10.695   49.605   16.293   45.628   10.450   63.707   11.583 -18.07975 15.59981 
1 1 1   10   13   41 o  179.799   9.3518  382.483   38.414  382.483   38.414   0.0000   0.0000  179.799   9.3518  ?   ?  0.000000 9.351760 
1 1 1   10   13   42 o   23.939   9.7810   2.8835   8.5028   2.8835   8.5028   0.0000   0.0000   23.939   9.7810  ?   ?  0.000000 9.780966 
1 1 1   10   13   43 o   89.483   8.6530   95.869   17.529   95.869   17.529   0.0000   0.0000   89.483   8.6530  ?   ?  0.000000 8.653034 
1 1 1   10   13   44 o   39.862   9.1058   19.774   8.1381   26.167   10.135   8.1676   13.655   45.707   9.9548   31.664   12.584 14.04304 16.04515 
1 1 1   10   13   45 o   49.302   10.726   30.974   11.778   30.974   11.778   0.0000   0.0000   49.302   10.726  ?   ?  0.000000 10.72643 
1 1 1   10   13   46 o   53.091   7.6203   34.288   9.0089   38.103   10.904   26.084   15.992   55.483   8.8713   44.197   14.043 11.28666 16.61076 
1 1 1   10   14    0 f  133.409   9.6618  205.246   29.349  205.246   29.349   0.0000   0.0000  133.409   9.6618  ?   ?  0.000000 9.661789 
1 1 1   10   14    1 o  542.159   19.122  3384.98  237.288  3384.98  237.288   0.0000   0.0000  542.159   19.122  ?   ?  0.000000 19.12187 
1 1 1   10   14    2 o  956.673   22.189 10540.55  486.630 10370.06  689.831 10709.43  686.578  946.006   31.854  961.592   31.187 -15.58612 44.57956 
1 1 1   10   14    3 o  656.893   15.773  4958.12  237.518  4819.77  337.336  5094.14  334.485  646.412   22.800  664.724   21.980 -18.31201 31.66975 
1 1 1   10   14    4 o  907.694   21.122  9485.11  439.507  9330.45  622.916  9638.43  620.208  897.699   30.313  912.597   29.685 -14.89813 42.42700 
1 1 1   10   14    5 o  839.031   27.972  8138.93  537.280  8138.93  537.280   0.0000   0.0000  839.031   27.972  ?   ?  0.000000 27.97250 
1 1 1   10   14    6 o  972.003   22.565 10881.36  502.805 10376.71  712.065 11383.21  710.086  946.110   32.881  991.508   31.279 -45.39771 45.38215 
1 1 1   10   14    7 o  797.341   18.779  7310.47  343.261  6894.76  486.138  7723.81  484.754  772.452   27.497  817.998   25.883 -45.54584 37.76255 
1 1 1   10   14    8 o  186.022   10.127  398.167   43.025   0.0000   0.0000  398.167   43.025  ?   ?   186.022   10.127 0.000000 10.12746 
1 1 1   10   14    9 o  327.879   13.250  1236.04   99.386   0.0000   0.0000  1236.04   99.386  ?   ?   327.879   13.250 0.000000 13.24983 
1 1 1   10   14   10 o  369.581   14.315  1570.53  121.052   0.0000   0.0000  1570.53  121.052  ?   ?   369.581   14.315 0.000000 14.31487 
1 1 1   10   14   11 o  949.627   31.325 10427.06  680.995   0.0000   0.0000 10427.06  680.995  ?   ?   949.627   31.325 0.000000 31.32469 
1 1 1   10   14   12 o  243.349   8.0985  679.880   45.116  617.156   64.105  741.437   63.506  231.591   12.117  253.980   10.933 -22.38824 16.31989 
1 1 1   10   14   13 o  711.378   16.973  5813.98  276.792  5809.67  391.998  5818.26  390.889  709.876   24.123  710.416   24.036 -0.5401001 34.05392 
1 1 1   10   14   14 f  962.857   22.364 10670.97  493.632 10311.60  698.394 11029.74  697.809  943.830   32.326  976.500   31.212 -32.66937 44.93500 
1 1 1   10   14   15 f  727.462   17.313  6081.87  288.730  6009.44  408.374  6154.26  408.278  721.713   24.719  730.425   24.417 -8.711731 34.74523 
1 1 1   10   14   16 o  1463.21   33.477 24800.43  1122.92 25003.13  1588.05 24597.74  1588.04  1460.72   47.487  1448.55   47.888 12.16992 67.44080 
1 1 1   10   14   17 f  330.444   13.519  1256.06  102.192  1256.06  102.192   0.0000   0.0000  330.444   13.519  ?   ?  0.000000 13.51879 
1 1 1   10   14   18 o  434.872   11.425  2172.46  113.797  2176.73  159.879  2168.08  162.009  434.832   16.066  433.936   16.315 0.8953552 22.89784 
1 1 1   10   14   19 o  886.533   20.716  9060.14  421.013  8976.94  593.798  9144.25  597.020  879.413   29.496  887.622   29.381 -8.208984 41.63204 
1 1 1   10   14   20 o  414.277   10.976  1972.33  104.151  1897.85  145.593  2050.39  149.051  405.822   15.679  421.872   15.438 -16.04999 22.00374 
1 1 1   10   14   21 o  520.651   13.040  3119.28  155.522  3045.29  217.683  3196.44  222.271  513.416   18.525  526.033   18.461 -12.61713 26.15309 
1 1 1   10   14   22 o  154.352   6.8560  273.923   24.199  246.959   32.738  306.403   35.930  146.291   9.8187  163.035   9.6566 -16.74417 13.77163 
1 1 1   10   14   23 o  367.491   10.086  1553.58   84.888  1532.72  117.075  1576.70  123.262  364.397   14.041  369.495   14.581 -5.097748 20.24223 
1 1 1   10   14   24 o  536.961   13.204  3324.09  162.537  3140.81  226.060  3520.24  233.862  520.010   18.995  550.729   18.550 -30.71857 26.55026 
1 1 1   10   14   25 o   41.659   6.5648   20.409   6.0622   15.578   7.8077   27.743   9.6195   36.133   9.3536   48.350   9.0101 -12.21665 12.98737 
1 1 1   10   14   26 o  341.798   9.5561  1345.55   74.803  1352.26  101.865  1337.71  110.202  341.949   13.018  339.822   14.177 2.127319 19.24777 
1 1 1   10   14   27 o  119.872   6.2257  165.466   17.050  149.345   21.954  189.967   27.065  113.629   8.4892  128.131   9.2768 -14.50259 12.57481 
1 1 1   10   14   28 f  253.348   7.9914  739.059   46.355  733.940   61.689  745.698   70.255  252.016   10.702  253.743   12.113 -1.727081 16.16322 
1 1 1   10   14   29 o  415.688   15.044  2012.02  143.129  2012.02  143.129   0.0000   0.0000  415.688   15.044  ?   ?  0.000000 15.04447 
1 1 1   10   14   30 o  383.717   15.432  1719.49  135.473   0.0000   0.0000  1719.49  135.473  ?   ?   383.717   15.432 0.000000 15.43223 
1 1 1   10   14   31 o  314.502   13.737  1153.22   98.805   0.0000   0.0000  1153.22   98.805  ?   ?   314.502   13.737 0.000000 13.73738 
1 1 1   10   14   32 o   91.517   10.214   98.060   21.063   0.0000   0.0000   98.060   21.063  ?   ?    91.517   10.214 0.000000 10.21385 
1 1 1   10   14   33 o   60.053   7.9918   42.308   10.729   42.308   10.729   0.0000   0.0000   60.053   7.9918  ?   ?  0.000000 7.991786 
1 1 1   10   14   34 o   55.529   6.6592   36.012   8.3082   28.115   9.9893   53.734   14.964   48.505   9.3222   67.407   9.9852 -18.90173 13.66043 
1 1 1   10   14   35 o  204.377   7.2963  482.466   34.130  460.617   44.595  513.356   53.026  199.075   9.8019  209.799   11.064 -10.72432 14.78159 
1 1 1   10   14   36 o  229.238   7.6622  607.771   40.210  585.479   52.852  638.408   61.958  224.178   10.312  233.617   11.605 -9.438919 15.52464 
1 1 1   10   14   37 o   28.179   8.8379   9.1282   6.3527   9.2128   8.3409   9.0113   9.8035   29.471   10.170   30.337   10.974 -0.8663139 14.96188 
1 1 1   10   14   38 o   19.283   7.7376   2.0571   5.2131   2.5970   6.7118   1.2361   8.2767   21.799   8.7684   22.731   9.5017 -0.9325714 12.92929 
1 1 1   10   14   39 o   77.203   6.5792   69.531   11.533   70.471   14.578   67.959   18.857   77.319   8.3570   75.068   11.309 2.251587 14.06141 
1 1 1   10   14   40 o   34.689   8.5126   14.646   6.7179   8.7801   8.3521   25.395   11.307   28.860   10.163   45.368   10.989 -16.50804 14.96800 
1 1 1   10   14   41 o   92.598   6.7848  100.455   14.303  115.358   18.274   76.892   22.978   98.811   8.1396   78.536   13.233 20.27442 15.53571 
1 1 1   10   14   42 o   74.391   6.9552   65.305   11.724   56.143   14.740   81.080   19.343   67.987   9.7348   81.540   10.598 -13.55226 14.39062 
1 1 1   10   14   43 o   57.440   9.8259   40.634   12.474   40.634   12.474   0.0000   0.0000   57.440   9.8259  ?   ?  0.000000 9.825858 
1 1 1   10   14   44 o   61.131   9.5722   46.099   12.974   46.099   12.974   0.0000   0.0000   61.131   9.5722  ?   ?  0.000000 9.572188 
1 1 1   10   14   45 o   28.438   10.390   8.6097   8.8193   8.6097   8.8193   0.0000   0.0000   28.438   10.390  ?   ?  0.000000 10.39046 
1 1 1   10   14   46 o   44.650   10.935   25.827   11.102   25.827   11.102   0.0000   0.0000   44.650   10.935  ?   ?  0.000000 10.93515 
1 1 1   10   14   47 o   21.559   8.9693   2.0909   7.3244   2.0909   7.3244   0.0000   0.0000   21.559   8.9693  ?   ?  0.000000 8.969316 
1 1 1   10   15    0 o  478.522   17.345  2634.87  189.959  2634.87  189.959   0.0000   0.0000  478.522   17.345  ?   ?  0.000000 17.34514 
1 1 1   10   15    1 o  526.078   18.679  3185.85  224.908  3185.85  224.908   0.0000   0.0000  526.078   18.679  ?   ?  0.000000 18.67867 
1 1 1   10   15    2 o  567.548   14.130  3698.56  183.836  3698.56  183.836   0.0000   0.0000  567.548   14.130  ?   ?  0.000000 14.12955 
1 1 1   10   15    3 o  459.121   16.806  2425.35  176.589  2425.35  176.589   0.0000   0.0000  459.121   16.806  ?   ?  0.000000 16.80630 
1 1 1   10   15    4 o  519.173   18.466  3102.62  219.430  3102.62  219.430   0.0000   0.0000  519.173   18.466  ?   ?  0.000000 18.46617 
1 1 1   10   15    5 o  869.883   20.244  8704.18  403.699  8830.92  572.398  8578.74  569.447  874.201   28.600  861.548   28.873 12.65265 40.64014 
1 1 1   10   15    6 o  719.167   17.095  5943.03  281.834  5767.22  399.883  6116.56  397.276  707.070   24.708  728.356   23.825 -21.28571 34.32381 
1 1 1   10   15    7 o  257.639   11.457  763.170   67.496   0.0000   0.0000  763.170   67.496  ?   ?   257.639   11.457 0.000000 11.45663 
1 1 1   10   15    8 f  511.277   12.817  3002.16  150.112  2990.70  213.176  3013.43  211.416  509.784   18.271  511.745   18.049 -1.960632 25.68276 
1 1 1   10   15    9 o  763.640   25.580  6726.75  447.165   0.0000   0.0000  6726.75  447.165  ?   ?   763.640   25.580 0.000000 25.57962 
1 1 1   10   15   10 o  477.953   17.228  2628.04  188.460   0.0000   0.0000  2628.04  188.460  ?   ?   477.953   17.228 0.000000 17.22842 
1 1 1   10   15   11 o  868.414   28.822  8711.85  572.998   0.0000   0.0000  8711.85  572.998  ?   ?   868.414   28.822 0.000000 28.82236 
1 1 1   10   15   12 o  288.174   12.376  954.834   81.568   0.0000   0.0000  954.834   81.568  ?   ?   288.174   12.376 0.000000 12.37602 
1 1 1   10   15   13 o  730.121   17.405  6126.29  291.318  5696.65  412.605  6553.36  411.370  702.515   25.663  753.907   23.832 -51.39252 35.02230 
1 1 1   10   15   14 o  652.875   15.769  4896.83  236.014  4880.54  334.364  4913.00  333.187  650.651   22.450  652.839   22.296 -2.188721 31.64040 
1 1 1   10   15   15 o  740.543   17.601  6304.85  298.801  6342.19  422.792  6267.60  422.346  741.205   24.918  736.803   25.041 4.402283 35.32611 
1 1 1   10   15   16 o  298.762   9.0192  1024.92   61.702  969.469   87.259  1080.36   87.260  290.263   13.148  306.506   12.445 -16.24225 18.10325 
1 1 1   10   15   17 o  723.601   17.269  6022.79  286.455  5998.09  405.102  6047.49  405.115  720.410   24.565  723.399   24.464 -2.988586 34.66893 
1 1 1   10   15   18 o  678.889   16.318  5301.63  253.964  5163.60  358.643  5440.46  359.679  668.332   23.445  686.169   22.898 -17.83746 32.77135 
1 1 1   10   15   19 o  497.241   12.620  2842.90  143.741  2802.33  202.040  2884.47  204.544  492.897   17.910  500.085   17.871 -7.187622 25.30113 
1 1 1   10   15   20 o  625.311   15.097  4501.17  216.410  4121.09  304.264  4890.31  307.868  596.417   22.293  650.240   20.680 -53.82336 30.40761 
1 1 1   10   15   21 o  356.035   9.8914  1457.34   80.655  1352.69  112.153  1569.43  116.074  342.432   14.318  368.979   13.747 -26.54675 19.84908 
1 1 1   10   15   22 o  100.725   6.5117  116.909   14.955  104.980   20.055  131.852   22.447   95.137   9.3146  106.729   9.2660 -11.59194 13.13849 
1 1 1   10   15   23 o  426.051   11.213  2090.48  109.426  2085.39  151.900  2095.97  157.772  424.590   15.633  425.523   16.203 -0.9337463 22.51491 
1 1 1   10   15   24 o   55.957   6.3865   36.410   8.0460   36.318   10.527   36.540   12.477   55.577   8.5350   55.491   10.184 0.8610153E-01 13.28738 
1 1 1   10   15   25 o  271.030   8.2761  845.242   51.361  777.508   69.253  928.041   76.568  259.430   11.674  283.454   11.809 -24.02457 16.60559 
1 1 1   10   15   26 o  316.312   9.3052  1152.65   67.401  1257.40   91.321  1027.30   99.895  329.820   12.098  297.465   14.695 32.35492 19.03424 
1 1 1   10   15   27 f  206.040   9.6690  490.121   45.543  490.121   45.543   0.0000   0.0000  206.040   9.6690  ?   ?  0.000000 9.669039 
1 1 1   10   15   28 o  367.423   13.678  1567.24  115.007  1567.24  115.007   0.0000   0.0000  367.423   13.678  ?   ?  0.000000 13.67789 
1 1 1   10   15   29 o  410.237   10.830  1946.15  101.758  1942.18  138.829  1950.75  149.586  408.239   14.859  408.607   16.000 -0.3681641 21.83577 
1 1 1   10   15   30 o   88.829   10.152   92.330   20.302   0.0000   0.0000   92.330   20.302  ?   ?    88.829   10.152 0.000000 10.15187 
1 1 1   10   15   31 o  170.477   6.8916  335.025   26.877  348.234   34.795  315.483   42.322  173.508   8.7763  164.628   11.282 8.880798 14.29379 
1 1 1   10   15   32 f  112.245   6.3651  145.422   16.311  163.433   20.761  116.370   26.367  118.839   7.6614   99.445   11.795 19.39440 14.06504 
1 1 1   10   15   33 o   51.823   10.845   32.290   12.470   0.0000   0.0000   32.290   12.470  ?   ?    51.823   10.845 0.000000 10.84512 
1 1 1   10   15   34 o  376.715   15.556  1674.21  134.057   0.0000   0.0000  1674.21  134.057  ?   ?   376.715   15.556 0.000000 15.55649 
1 1 1   10   15   35 o  268.339   13.026  845.127   79.893   0.0000   0.0000  845.127   79.893  ?   ?   268.339   13.026 0.000000 13.02650 
1 1 1   10   15   36 o   55.110   7.2977   35.683   8.9933   37.815   10.888   31.104   15.954   56.491   8.6852   50.533   13.511 5.958130 16.06190 
1 1 1   10   15   37 o   91.331   8.2668   97.528   17.121   97.528   17.121   0.0000   0.0000   91.331   8.2668  ?   ?  0.000000 8.266767 
1 1 1   10   15   38 o   39.129   8.2378   18.461   7.1554   15.250   8.5979   25.694   12.906   35.603   10.080   45.795   12.110 -10.19204 15.75653 
1 1 1   10   15   39 o   69.219   6.8460   56.146   10.721   66.953   13.472   37.482   17.705   75.389   7.9131   54.699   14.047 20.68974 16.12258 
1 1 1   10   15   40 o  100.268   6.7355  117.468   15.392  130.433   19.699   97.144   24.665  105.201   8.2339   89.099   12.412 16.10129 14.89472 
1 1 1   10   15   41 o   18.364   7.6178   1.1130   5.2614  -1.0636   7.4659   3.2606   7.4157   19.948   8.6934   23.015   9.2309 -3.067102 12.68009 
1 1 1   10   15   42 o   44.968   8.0455   24.539   7.9894   25.080   10.310   23.726   12.640   44.855   10.251   43.329   12.207 1.525284 15.94015 
1 1 1   10   15   43 o   59.556   7.6319   42.582   10.181   59.887   13.224   17.403   15.952   70.496   8.3444   38.830   14.005 31.66613 16.30200 
1 1 1   10   15   44 o   64.722   7.2352   50.194   10.552   57.145   13.472   39.163   16.971   68.438   8.7895   54.268   13.655 14.17080 16.23933 
1 1 1   10   15   45 o   68.228   7.1657   55.901   11.041   60.290   13.895   48.383   18.185   70.083   8.8450   60.116   13.524 9.966194 16.15942 
1 1 1   10   15   46 f   44.545   10.080   25.424   10.052   25.424   10.052   0.0000   0.0000   44.545   10.080  ?   ?  0.000000 10.08005 
1 1 1   10   16    0 o  116.483   9.5943  156.699   25.393  156.699   25.393   0.0000   0.0000  116.483   9.5943  ?   ?  0.000000 9.594345 
1 1 1   10   16    1 o  404.304   15.355  1880.12  142.058  1880.12  142.058   0.0000   0.0000  404.304   15.355  ?   ?  0.000000 15.35497 
1 1 1   10   16    2 o  454.877   16.711  2380.51  173.962  2380.51  173.962   0.0000   0.0000  454.877   16.711  ?   ?  0.000000 16.71089 
1 1 1   10   16    3 o  235.881   7.6173  638.732   41.136  638.732   41.136   0.0000   0.0000  235.881   7.6173  ?   ?  0.000000 7.617342 
1 1 1   10   16    4 o  476.359   12.156  2605.91  132.635  2605.91  132.635   0.0000   0.0000  476.359   12.156  ?   ?  0.000000 12.15567 
1 1 1   10   16    5 o  1078.81   35.435 13494.36  875.153 13494.36  875.153   0.0000   0.0000  1078.81   35.435  ?   ?  0.000000 35.43489 
1 1 1   10   16    6 o  210.564   10.384  509.895   49.971   0.0000   0.0000  509.895   49.971  ?   ?   210.564   10.384 0.000000 10.38416 
1 1 1   10   16    7 o  308.892   8.9980  1095.32   63.649  1128.04   91.267  1064.34   88.809  313.241   12.736  304.252   12.761 8.989777 18.02942 
1 1 1   10   16    8 o  742.861   17.539  6341.46  298.689  6489.99  423.770  6194.82  421.063  750.179   24.675  732.824   25.101 17.35468 35.19818 
1 1 1   10   16    9 o  557.743   13.771  3571.31  176.078  3408.26  250.074  3731.61  247.962  544.009   20.087  569.399   19.023 -25.38959 27.66502 
1 1 1   10   16   10 o  368.845   14.247  1564.41  120.242   0.0000   0.0000  1564.41  120.242  ?   ?   368.845   14.247 0.000000 14.24726 
1 1 1   10   16   11 o  436.568   16.105  2192.53  160.900   0.0000   0.0000  2192.53  160.900  ?   ?   436.568   16.105 0.000000 16.10461 
1 1 1   10   16   12 o  392.863   14.972  1775.26  134.590   0.0000   0.0000  1775.26  134.590  ?   ?   392.863   14.972 0.000000 14.97157 
1 1 1   10   16   13 o  707.318   16.902  5750.20  274.070  5583.33  388.207  5916.01  386.983  695.537   24.385  716.135   23.604 -20.59869 33.93782 
1 1 1   10   16   14 o  510.506   12.915  2994.20  151.028  2902.95  214.239  3084.34  212.939  502.025   18.648  517.581   17.974 -15.55542 25.89978 
1 1 1   10   16   15 o  544.940   13.596  3410.76  169.845  3277.75  240.760  3542.55  239.638  533.249   19.729  554.528   18.878 -21.27856 27.30619 
1 1 1   10   16   16 o  713.204   17.039  5851.06  278.591  6066.40  394.180  5636.14  393.795  724.621   23.761  698.214   24.641 26.40698 34.23155 
1 1 1   10   16   17 o  705.309   16.895  5724.28  273.168  5768.83  386.312  5679.73  386.322  706.282   23.894  700.750   24.084 5.531372 33.92595 
1 1 1   10   16   18 o  240.220   8.1554  662.895   44.846  650.329   63.279  675.575   63.566  237.656   11.650  242.251   11.479 -4.595459 16.35520 
1 1 1   10   16   19 o  312.492   9.2433  1122.08   66.144  1098.90   92.824  1146.00   94.276  308.851   13.140  315.420   13.066 -6.569611 18.53092 
1 1 1   10   16   20 o  285.032   8.7491  933.723   57.100  907.153   79.596  961.894   81.960  280.561   12.406  288.918   12.403 -8.357391 17.54307 
1 1 1   10   16   21 o  403.936   10.799  1877.43   99.911  1781.61  139.550  1978.20  143.109  392.674   15.533  413.891   15.108 -21.21658 21.66866 
1 1 1   10   16   22 o  222.285   7.7716  568.129   39.541  551.253   54.199  587.331   57.815  218.629   10.848  225.640   11.212 -7.011749 15.60089 
1 1 1   10   16   23 o  499.343   17.809  2894.85  203.533  2894.85  203.533   0.0000   0.0000  499.343   17.809  ?   ?  0.000000 17.80872 
1 1 1   10   16   24 o  489.159   17.435  2780.97  195.200  2780.97  195.200   0.0000   0.0000  489.159   17.435  ?   ?  0.000000 17.43510 
1 1 1   10   16   25 o  322.107   12.695  1200.17   93.561  1200.17   93.561   0.0000   0.0000  322.107   12.695  ?   ?  0.000000 12.69547 
1 1 1   10   16   26 o  214.626   10.006  531.930   49.097  531.930   49.097   0.0000   0.0000  214.626   10.006  ?   ?  0.000000 10.00612 
1 1 1   10   16   27 o  290.529   11.682  976.815   77.647  976.815   77.647   0.0000   0.0000  290.529   11.682  ?   ?  0.000000 11.68217 
1 1 1   10   16   28 o  248.340   8.0375  710.729   45.698  740.414   60.498  671.289   69.734  253.012   10.453  240.370   12.700 12.64253 16.44869 
1 1 1   10   16   29 o   77.172   10.175   69.959   17.563   0.0000   0.0000   69.959   17.563  ?   ?    77.172   10.175 0.000000 10.17531 
1 1 1   10   16   30 o  230.704   10.152  616.515   53.558  616.515   53.558   0.0000   0.0000  230.704   10.152  ?   ?  0.000000 10.15161 
1 1 1   10   16   31 o  198.462   7.2204  454.220   32.795  454.973   42.742  453.143   51.138  198.204   9.4340  197.351   11.351 0.8526764 14.75972 
1 1 1   10   16   32 o  173.992   6.9406  349.194   27.628  356.292   35.697  338.591   43.630  175.401   8.9070  170.459   11.228 4.941635 14.33170 
1 1 1   10   16   33 o  298.028   8.6311  1027.20   58.907  931.221   78.447  1151.29   89.199  282.520   12.141  314.064   12.414 -31.54352 17.36357 
1 1 1   10   16   34 o  103.844   7.9547  125.281   18.793  125.281   18.793   0.0000   0.0000  103.844   7.9547  ?   ?  0.000000 7.954698 
1 1 1   10   16   35 o   99.932   10.712  117.522   24.157   0.0000   0.0000  117.522   24.157  ?   ?    99.932   10.712 0.000000 10.71195 
1 1 1   10   16   36 o  116.942   10.825  161.031   28.691   0.0000   0.0000  161.031   28.691  ?   ?   116.942   10.825 0.000000 10.82525 
1 1 1   10   16   37 o   47.167   12.008   27.215   13.015   0.0000   0.0000   27.215   13.015  ?   ?    47.167   12.008 0.000000 12.00769 
1 1 1   10   16   39 o   34.202   9.2347   14.219   7.4086   23.542   9.3339  -1.6566   12.180   43.912   9.5452   25.423   11.091 18.48842 14.63300 
1 1 1   10   16   40 o   20.157   9.0542  -3.7264   8.7182   0.0000   0.0000  -3.7264   8.7182  ?   ?    20.157   9.0542 0.000000 9.054192 
1 1 1   10   16   41 o   89.225   6.7652   93.559   13.735   92.194   17.047   96.086   23.186   87.922   8.5663   88.330   11.741 -0.4075470 14.53393 
1 1 1   10   16   42 o  111.306   6.8563  145.890   17.410  150.743   21.809  137.363   28.907  112.340   8.5320  105.021   12.236 7.319283 14.91684 
1 1 1   10   16   43 o   22.720   8.6062   4.6568   6.1560   2.6165   7.6123   8.5128   10.465   22.540   9.2371   29.629   11.222 -7.089037 14.53439 
1 1 1   10   16   44 o   61.625   7.3753   45.726   10.213   53.619   12.471   29.660   17.793   66.355   8.3856   46.962   14.799 19.39331 17.01007 
1 1 1   10   16   45 o   62.803   9.1000   48.834   12.720   48.834   12.720   0.0000   0.0000   62.803   9.1000  ?   ?  0.000000 9.099998 
1 1 1   10   16   46 o   57.563   9.4837   41.695   12.079   41.695   12.079   0.0000   0.0000   57.563   9.4837  ?   ?  0.000000 9.483702 
1 1 1   10   17    0 o   83.079   6.3731   79.608   12.045   79.608   12.045   0.0000   0.0000   83.079   6.3731  ?   ?  0.000000 6.373127 
1 1 1   10   17    1 o  342.593   13.787  1349.81  108.057  1349.81  108.057   0.0000   0.0000  342.593   13.787  ?   ?  0.000000 13.78682 
1 1 1   10   17    2 o  140.788   9.9021  228.516   31.755  228.516   31.755   0.0000   0.0000  140.788   9.9021  ?   ?  0.000000 9.902143 
1 1 1   10   17    3 o  651.344   22.340  4889.94  333.077  4889.94  333.077   0.0000   0.0000  651.344   22.340  ?   ?  0.000000 22.33979 
1 1 1   10   17    4 o  321.690   9.2384  1188.03   68.059  1188.03   68.059   0.0000   0.0000  321.690   9.2384  ?   ?  0.000000 9.238437 
1 1 1   10   17    6 o  337.204   9.3336  1305.32   72.081  1305.32   72.081   0.0000   0.0000  337.204   9.3336  ?   ?  0.000000 9.333596 
1 1 1   10   17    7 o  500.105   17.979  2878.61  205.782  2878.61  205.782   0.0000   0.0000  500.105   17.979  ?   ?  0.000000 17.97850 
1 1 1   10   17    8 o  552.932   13.736  3510.30  174.110  3170.87  247.678  3841.89  244.805  524.565   20.637  577.770   18.507 -53.20453 27.71931 
1 1 1   10   17    9 o  554.294   13.708  3527.70  174.181  3393.24  247.726  3659.17  244.955  542.748   19.944  563.770   18.980 -21.02246 27.53213 
1 1 1   10   17   10 o  653.406   15.768  4905.06  236.190  4639.33  335.259  5166.91  332.801  634.205   23.098  669.578   21.710 -35.37280 31.69934 
1 1 1   10   17   11 o  316.724   12.933  1153.60   93.703   0.0000   0.0000  1153.60   93.703  ?   ?   316.724   12.933 0.000000 12.93262 
1 1 1   10   17   12 o  1452.69   47.630 24769.96  1584.06   0.0000   0.0000 24769.96  1584.06  ?   ?   1452.69   47.630 0.000000 47.63044 
1 1 1   10   17   13 o  991.709   32.750 11415.22  743.540   0.0000   0.0000 11415.22  743.540  ?   ?   991.709   32.750 0.000000 32.75046 
1 1 1   10   17   14 o  669.857   16.132  5158.81  247.724  5105.46  351.030  5211.75  349.644  664.942   23.063  671.906   22.732 -6.964111 32.38315 
1 1 1   10   17   15 o  788.293   18.645  7154.48  336.930  7186.41  477.268  7122.77  475.717  787.844   26.463  784.335   26.495 3.509460 37.44733 
1 1 1   10   17   16 o  551.620   13.732  3497.20  173.650  3579.03  245.992  3415.92  245.167  556.978   19.295  544.049   19.690 12.92853 27.56766 
1 1 1   10   17   17 o  177.616   7.3427  362.542   29.833  396.640   42.281  328.734   42.100  185.604   9.9738  168.833   10.936 16.77013 14.80129 
1 1 1   10   17   18 o  302.666   9.1317  1052.67   63.288  978.496   89.519  1126.78   89.485  291.360   13.439  312.813   12.504 -21.45239 18.35609 
1 1 1   10   17   19 o  460.704   11.974  2442.52  126.359  2354.49  178.287  2531.38  179.115  451.351   17.263  468.142   16.717 -16.79047 24.03017 
1 1 1   10   17   20 o  262.146   8.4110  790.006   50.481  732.060   70.378  851.413   72.449  251.917   12.223  271.796   11.655 -19.87921 16.88883 
1 1 1   10   17   21 f  409.323   15.413  1937.55  144.371  1937.55  144.371   0.0000   0.0000  409.323   15.413  ?   ?  0.000000 15.41312 
1 1 1   10   17   22 o  248.519   11.333  712.705   64.396  712.705   64.396   0.0000   0.0000  248.519   11.333  ?   ?  0.000000 11.33305 
1 1 1   10   17   23 o  624.924   21.651  4568.62  309.708  4568.62  309.708   0.0000   0.0000  624.924   21.651  ?   ?  0.000000 21.65123 
1 1 1   10   17   24 o   90.554   8.4952   95.130   17.429   95.130   17.429   0.0000   0.0000   90.554   8.4952  ?   ?  0.000000 8.495205 
1 1 1   10   17   25 o   36.951   8.5215   16.338   7.0711   16.338   7.0711   0.0000   0.0000   36.951   8.5215  ?   ?  0.000000 8.521545 
1 1 1   10   17   26 o  270.453   11.312  846.053   69.979  846.053   69.979   0.0000   0.0000  270.453   11.312  ?   ?  0.000000 11.31188 
1 1 1   10   17   27 o  138.642   8.4382  222.162   26.692  222.162   26.692   0.0000   0.0000  138.642   8.4382  ?   ?  0.000000 8.438219 
1 1 1   10   17   29 o  368.922   13.738  1586.33  115.986  1586.33  115.986   0.0000   0.0000  368.922   13.738  ?   ?  0.000000 13.73822 
1 1 1   10   17   30 o  167.891   8.8217  326.227   33.834  326.227   33.834   0.0000   0.0000  167.891   8.8217  ?   ?  0.000000 8.821715 
1 1 1   10   17   31 o  198.495   9.4392  456.519   42.829  456.519   42.829   0.0000   0.0000  198.495   9.4392  ?   ?  0.000000 9.439163 
1 1 1   10   17   32 o  109.391   7.9487  138.791   19.797  138.791   19.797   0.0000   0.0000  109.391   7.9487  ?   ?  0.000000 7.948655 
1 1 1   10   17   33 o  144.760   6.5668  241.908   21.735  217.212   27.506  282.969   35.467  136.757   8.8206  155.901   9.9761 -19.14397 13.31639 
1 1 1   10   17   34 o   90.607   6.4753   95.092   13.361   99.164   16.608   87.622   22.495   92.301   7.9257   85.912   11.728 6.389671 14.15461 
1 1 1   10   17   35 o   60.397   6.8778   42.644   9.3533   36.451   11.410   55.333   16.331   55.299   9.3324   68.081   10.826 -12.78266 14.29315 
1 1 1   10   17   36 o  138.005   6.7175  220.592   21.188  231.677   26.863  202.343   34.468  141.046   8.3452  130.800   11.616 10.24554 14.30278 
1 1 1   10   17   37 o  106.101   6.4991  130.723   15.732  134.918   19.849  123.637   25.800  107.413   8.1212  101.872   11.234 5.541107 13.86178 
1 1 1   10   17   38 o   36.092   8.4530   15.821   6.8704   19.694   8.7736   9.6807   11.047   40.155   9.6511   31.553   11.612 8.601711 15.09932 
1 1 1   10   17   39 o   35.801   11.301   15.229   10.372   0.0000   0.0000   15.229   10.372  ?   ?    35.801   11.301 0.000000 11.30127 
1 1 1   10   17   40 o   98.306   11.231  117.627   24.858   0.0000   0.0000  117.627   24.858  ?   ?    98.306   11.231 0.000000 11.23140 
1 1 1   10   17   41 o   68.214   11.797   58.115   17.781   0.0000   0.0000   58.115   17.781  ?   ?    68.214   11.797 0.000000 11.79747 
1 1 1   10   17   42 o  130.798   6.9638  201.869   20.805  216.115   26.303  178.060   34.005  134.363   8.5843  118.989   12.660 15.37379 15.29624 
1 1 1   10   17   43 o   71.272   7.0098   60.583   11.305   72.562   14.127   39.247   18.853   77.595   8.0587   53.847   14.812 23.74832 16.86194 
1 1 1   10   17   44 o   30.850   9.6560   11.701   7.5872   11.701   7.5872   0.0000   0.0000   30.850   9.6560  ?   ?  0.000000 9.655991 
1 1 1   10   17   45 o   32.738   9.8262   13.481   7.9618   13.481   7.9618   0.0000   0.0000   32.738   9.8262  ?   ?  0.000000 9.826244 
1 1 1   10   18    0 o  278.235   8.3749  888.780   53.357  888.780   53.357   0.0000   0.0000  278.235   8.3749  ?   ?  0.000000 8.374860 
1 1 1   10   18    1 o  867.688   20.095  8664.30  399.724  8664.30  399.724   0.0000   0.0000  867.688   20.095  ?   ?  0.000000 20.09542 
1 1 1   10   18    2 o  764.602   25.748  6751.83  450.671  6751.83  450.671   0.0000   0.0000  764.602   25.748  ?   ?  0.000000 25.74806 
1 1 1   10   18    3 f  256.527   11.836  756.904   69.417  756.904   69.417   0.0000   0.0000  256.527   11.836  ?   ?  0.000000 11.83598 
1 1 1   10   18    5 o  697.508   16.500  5591.11  263.830  5591.11  263.830   0.0000   0.0000  697.508   16.500  ?   ?  0.000000 16.49971 
1 1 1   10   18    6 o  202.390   7.5111  470.414   34.789  470.414   34.789   0.0000   0.0000  202.390   7.5111  ?   ?  0.000000 7.511066 
1 1 1   10   18    7 o  595.129   14.716  4068.23  200.771  4068.23  200.771   0.0000   0.0000  595.129   14.716  ?   ?  0.000000 14.71600 
1 1 1   10   18    8 o  317.586   9.0286  1157.96   65.666  1157.96   65.666   0.0000   0.0000  317.586   9.0286  ?   ?  0.000000 9.028641 
1 1 1   10   18    9 o  130.937   6.5621  197.092   19.634  197.092   19.634   0.0000   0.0000  130.937   6.5621  ?   ?  0.000000 6.562138 
1 1 1   10   18   10 o  303.767   12.912  1061.43   89.713  1061.43   89.713   0.0000   0.0000  303.767   12.912  ?   ?  0.000000 12.91238 
1 1 1   10   18   11 o  652.010   15.743  4886.05  235.303  4695.49  334.128  5073.55  331.426  637.802   22.889  663.219   21.828 -25.41711 31.62911 
1 1 1   10   18   12 f  801.715   26.788  7437.11  491.648   0.0000   0.0000  7437.11  491.648  ?   ?   801.715   26.788 0.000000 26.78832 
1 1 1   10   18   13 o  340.804   13.572  1336.50  105.823   0.0000   0.0000  1336.50  105.823  ?   ?   340.804   13.572 0.000000 13.57199 
1 1 1   10   18   14 o  950.229   31.518 10501.87  685.623   0.0000   0.0000 10501.87  685.623  ?   ?   950.229   31.518 0.000000 31.51807 
1 1 1   10   18   15 o  953.125   22.185 10491.24  484.750 10758.46  686.664 10225.77  684.421  961.198   31.204  936.735   31.918 24.46332 44.63709 
1 1 1   10   18   16 o  315.941   9.3604  1146.90   67.721  1093.59   96.484  1198.66   95.075  308.078   13.696  322.659   12.879 -14.58163 18.80026 
1 1 1   10   18   17 o  170.958   7.2929  335.974   28.516  351.871   40.522  320.378   40.136  174.732   10.160  166.664   10.559 8.068649 14.65347 
1 1 1   10   18   18 o  231.350   11.416  616.885   60.359   0.0000   0.0000  616.885   60.359  ?   ?   231.350   11.416 0.000000 11.41604 
1 1 1   10   18   19 o  364.732   14.506  1536.11  121.048  1536.11  121.048   0.0000   0.0000  364.732   14.506  ?   ?  0.000000 14.50614 
1 1 1   10   18   20 o  156.301   7.0998  281.052   25.373  253.999   35.410  309.603   36.376  148.233   10.488  163.814   9.7303 -15.58156 14.30648 
1 1 1   10   18   21 o  232.454   11.133  623.591   59.152  623.591   59.152   0.0000   0.0000  232.454   11.133  ?   ?  0.000000 11.13255 
1 1 1   10   18   22 o  444.418   16.392  2292.22  166.716  2292.22  166.716   0.0000   0.0000  444.418   16.392  ?   ?  0.000000 16.39192 
1 1 1   10   18   23 f  260.790   11.572  785.977   69.008  785.977   69.008   0.0000   0.0000  260.790   11.572  ?   ?  0.000000 11.57155 
1 1 1   10   18   24 o   52.134   8.7772   32.126   10.118   32.126   10.118   0.0000   0.0000   52.134   8.7772  ?   ?  0.000000 8.777196 
1 1 1   10   18   25 o   63.661   8.2893   47.415   11.810   47.415   11.810   0.0000   0.0000   63.661   8.2893  ?   ?  0.000000 8.289310 
1 1 1   10   18   26 o  132.107   6.4651  201.059   19.520  177.399   25.416  235.087   30.480  123.758   9.0205  142.504   9.3824 -18.74613 13.01533 
1 1 1   10   18   27 o  365.782   14.983  1561.14  125.376   0.0000   0.0000  1561.14  125.376  ?   ?   365.782   14.983 0.000000 14.98348 
1 1 1   10   18   28 o  180.262   6.9703  374.482   28.750  371.640   37.268  378.659   45.183  179.236   9.0999  180.553   10.968 -1.317383 14.25146 
1 1 1   10   18   29 o  239.988   7.8927  664.513   43.364  679.029   56.965  644.510   66.871  242.047   10.290  235.200   12.446 6.847092 16.14903 
1 1 1   10   18   30 o  212.399   7.3896  520.429   35.926  503.798   46.701  544.538   56.229  208.466   9.7997  216.332   11.378 -7.866180 15.01648 
1 1 1   10   18   31 o   59.017   6.3926   40.555   8.5108   43.166   10.239   34.716   15.310   60.737   7.5135   53.542   12.672 7.194706 14.73168 
1 1 1   10   18   32 o  193.146   9.3621  432.865   41.330  432.865   41.330   0.0000   0.0000  193.146   9.3621  ?   ?  0.000000 9.362098 
1 1 1   10   18   33 o  145.750   8.6008  246.633   28.609  246.633   28.609   0.0000   0.0000  145.750   8.6008  ?   ?  0.000000 8.600780 
1 1 1   10   18   34 o  130.973   8.3179  199.332   24.845  199.332   24.845   0.0000   0.0000  130.973   8.3179  ?   ?  0.000000 8.317862 
1 1 1   10   18   35 o  177.073   9.1047  365.362   36.834  365.362   36.834   0.0000   0.0000  177.073   9.1047  ?   ?  0.000000 9.104652 
1 1 1   10   18   36 o   45.860   9.1046   25.342   9.2341   25.342   9.2341   0.0000   0.0000   45.860   9.1046  ?   ?  0.000000 9.104565 
1 1 1   10   18   38 o   46.880   9.4749   26.759   9.8319   26.759   9.8319   0.0000   0.0000   46.880   9.4749  ?   ?  0.000000 9.474876 
1 1 1   10   18   39 o   95.295   11.452  110.452   24.517   0.0000   0.0000  110.452   24.517  ?   ?    95.295   11.452 0.000000 11.45187 
1 1 1   10   18   40 o   87.387   6.7055   89.746   13.331   94.108   16.566   81.730   22.454   88.960   8.2157   80.969   12.499 7.991608 14.95746 
1 1 1   10   18   41 o   34.296   8.1866   14.475   6.3469   14.265   7.7773   14.893   10.982   33.991   9.5747   35.303   11.671 -1.311848 15.09593 
1 1 1   10   18   42 o   40.589   7.7879   20.163   6.9831   19.681   8.7801   20.994   11.520   39.575   9.7438   40.574   11.727 -0.9982567 15.24658 
1 1 1   10   18   43 o   44.077   7.7457   23.787   7.5410   30.155   9.4389   12.550   12.539   49.411   8.6478   33.632   12.373 15.77951 15.09519 
1 1 1   10   19    0 o  558.504   13.909  3583.29  178.086  3583.29  178.086   0.0000   0.0000  558.504   13.909  ?   ?  0.000000 13.90930 
1 1 1   10   19    1 o  160.982   6.7845  297.726   24.982  297.726   24.982   0.0000   0.0000  160.982   6.7845  ?   ?  0.000000 6.784547 
1 1 1   10   19    2 f  504.223   12.831  2921.29  148.198  2921.29  148.198   0.0000   0.0000  504.223   12.831  ?   ?  0.000000 12.83140 
1 1 1   10   19    4 o   72.653   10.047   61.718   16.287   61.718   16.287   0.0000   0.0000   72.653   10.047  ?   ?  0.000000 10.04721 
1 1 1   10   19    5 o  249.510   11.752  716.224   67.032  716.224   67.032   0.0000   0.0000  249.510   11.752  ?   ?  0.000000 11.75221 
1 1 1   10   19    6 o  266.426   8.5144  815.090   51.937  815.090   51.937   0.0000   0.0000  266.426   8.5144  ?   ?  0.000000 8.514441 
1 1 1   10   19    7 o  681.549   16.326  5339.89  255.082  5339.89  255.082   0.0000   0.0000  681.549   16.326  ?   ?  0.000000 16.32614 
1 1 1   10   19    8 o  707.753   16.995  5760.23  275.739  5760.23  275.739   0.0000   0.0000  707.753   16.995  ?   ?  0.000000 16.99486 
1 1 1   10   19    9 o  765.503   18.381  6743.24  322.566  6743.24  322.566   0.0000   0.0000  765.503   18.381  ?   ?  0.000000 18.38116 
1 1 1   10   19   10 o  1038.77   24.065 12455.66  573.062 12455.66  573.062   0.0000   0.0000  1038.77   24.065  ?   ?  0.000000 24.06479 
1 1 1   10   19   11 o  385.576   10.387  1707.69   91.725  1707.69   91.725   0.0000   0.0000  385.576   10.387  ?   ?  0.000000 10.38663 
1 1 1   10   19   12 o  564.284   19.904  3674.29  257.067  3674.29  257.067   0.0000   0.0000  564.284   19.904  ?   ?  0.000000 19.90354 
1 1 1   10   19   14 o  881.028   29.394  9034.87  592.847   0.0000   0.0000  9034.87  592.847  ?   ?   881.028   29.394 0.000000 29.39423 
1 1 1   10   19   15 o  170.764   7.2054  335.164   28.144  372.184   40.675  301.162   38.981  179.757   9.9088  161.578   10.582 18.17906 14.49704 
1 1 1   10   19   16 o  347.716   9.9010  1389.94   78.842  1294.02  112.702  1481.89  110.335  334.885   14.716  358.603   13.445 -23.71808 19.93350 
1 1 1   10   19   17 o  184.067   7.4090  389.513   31.199  398.764   44.869  380.853   43.412  185.959   10.569  181.732   10.465 4.226913 14.87286 
1 1 1   10   19   18 o  247.368   8.2510  703.545   46.724  694.158   66.514  712.691   65.650  245.307   11.863  248.608   11.551 -3.301208 16.55743 
1 1 1   10   19   19 o  115.753   6.8361  154.352   18.059  164.482   25.734  144.522   25.350  119.239   9.4925  111.659   10.010 7.579880 13.79485 
1 1 1   10   19   20 o  222.074   7.9303  567.338   40.308  545.294   56.779  589.733   57.231  217.280   11.439  226.036   11.078 -8.755432 15.92453 
1 1 1   10   19   21 o  386.948   14.929  1734.94  132.179  1734.94  132.179   0.0000   0.0000  386.948   14.929  ?   ?  0.000000 14.92883 
1 1 1   10   19   22 o  424.534   15.901  2093.44  154.479  2093.44  154.479   0.0000   0.0000  424.534   15.901  ?   ?  0.000000 15.90109 
1 1 1   10   19   23 o  160.421   9.6346  297.470   35.269  297.470   35.269   0.0000   0.0000  160.421   9.6346  ?   ?  0.000000 9.634611 
1 1 1   10   19   24 o  132.076   9.0911  201.837   27.358  201.837   27.358   0.0000   0.0000  132.076   9.0911  ?   ?  0.000000 9.091051 
1 1 1   10   19   25 o  267.230   8.2269  822.873   50.339  679.961   68.224  993.645   74.578  242.074   12.335  293.060   11.121 -50.98550 16.60784 
1 1 1   10   19   26 o  167.408   6.8431  322.855   26.207  287.089   34.428  372.130   40.410  157.452   9.5835  179.285   9.8702 -21.83282 13.75733 
1 1 1   10   19   27 o  166.661   6.8124  320.094   25.973  305.254   33.691  341.832   40.778  162.402   9.0857  171.636   10.413 -9.233322 13.81934 
1 1 1   10   19   28 o  298.400   8.7612  1028.40   59.868  998.740   79.774  1066.65   90.585  293.126   11.896  302.504   13.093 -9.377747 17.69061 
1 1 1   10   19   30 o  184.546   7.0268  392.899   29.674  379.155   38.106  414.074   47.297  180.864   9.2210  188.600   10.987 -7.736710 14.34372 
1 1 1   10   19   32 o  127.152   6.7473  186.884   19.597  219.906   24.843  132.487   31.885  137.754   7.9001  105.524   13.489 32.23057 15.63201 
1 1 1   10   19   33 o  166.312   11.351  324.064   43.017   0.0000   0.0000  324.064   43.017  ?   ?   166.312   11.351 0.000000 11.35080 
1 1 1   10   19   34 o  114.611   6.5824  152.106   17.222  170.208   21.492  119.628   28.788  121.025   7.7878  100.088   12.842 20.93704 15.01909 
1 1 1   10   19   35 o  110.880   8.1841  143.466   20.656  143.466   20.656   0.0000   0.0000  110.880   8.1841  ?   ?  0.000000 8.184070 
1 1 1   10   19   36 o   58.241   12.003   41.548   15.492   0.0000   0.0000   41.548   15.492  ?   ?    58.241   12.003 0.000000 12.00264 
1 1 1   10   19   37 o   38.930   9.6555   18.526   8.5749   18.526   8.5749   0.0000   0.0000   38.930   9.6555  ?   ?  0.000000 9.655524 
1 1 1   10   19   38 o  122.837   8.4820  178.003   23.738  178.003   23.738   0.0000   0.0000  122.837   8.4820  ?   ?  0.000000 8.482005 
1 1 1   10   19   39 o   13.329   5.8148  -0.6255   3.3479  -7.6738   4.1713   12.133   5.6123   10.675   5.2099   31.533   7.8060 -20.85782 9.384876 
1 1 1   10   19   40 f   55.586   12.148   39.178   15.047   0.0000   0.0000   39.178   15.047  ?   ?    55.586   12.148 0.000000 12.14819 
1 1 1   10   19   41 o   78.421   8.4840   74.079   15.010   74.079   15.010   0.0000   0.0000   78.421   8.4840  ?   ?  0.000000 8.484039 
1 1 1   10   19   42 o   25.907   9.8969   6.1493   8.1838   0.0000   0.0000   6.1493   8.1838  ?   ?    25.907   9.8969 0.000000 9.896946 
1 1 1   10   20    0 o  591.041   14.610  4015.52  197.959  4015.52  197.959   0.0000   0.0000  591.041   14.610  ?   ?  0.000000 14.61027 
1 1 1   10   20    1 o  218.625   7.6745  548.951   38.404  548.951   38.404   0.0000   0.0000  218.625   7.6745  ?   ?  0.000000 7.674463 
1 1 1   10   20    3 o  416.690   11.193  1994.73  106.822  1994.73  106.822   0.0000   0.0000  416.690   11.193  ?   ?  0.000000 11.19286 
1 1 1   10   20    4 o  176.497   6.8833  357.813   27.797  357.813   27.797   0.0000   0.0000  176.497   6.8833  ?   ?  0.000000 6.883293 
1 1 1   10   20    5 f  417.869   15.835  2010.59  151.419  2010.59  151.419   0.0000   0.0000  417.869   15.835  ?   ?  0.000000 15.83534 
1 1 1   10   20    6 o  482.409   17.587  2681.40  194.171  2681.40  194.171   0.0000   0.0000  482.409   17.587  ?   ?  0.000000 17.58723 
1 1 1   10   20    7 o  309.936   9.0372  1103.16   64.142  1103.16   64.142   0.0000   0.0000  309.936   9.0372  ?   ?  0.000000 9.037230 
1 1 1   10   20    8 o  428.066   11.458  2105.52  112.341  2105.52  112.341   0.0000   0.0000  428.066   11.458  ?   ?  0.000000 11.45828 
1 1 1   10   20    9 o  762.718   25.441  6735.23  444.216  6735.23  444.216   0.0000   0.0000  762.718   25.441  ?   ?  0.000000 25.44128 
1 1 1   10   20   10 o  786.357   18.686  7123.90  336.841  7123.90  336.841   0.0000   0.0000  786.357   18.686  ?   ?  0.000000 18.68552 
1 1 1   10   20   11 o  428.237   11.343  2107.71  111.262  2107.71  111.262   0.0000   0.0000  428.237   11.343  ?   ?  0.000000 11.34346 
1 1 1   10   20   12 o  694.927   16.581  5561.08  264.144  5561.08  264.144   0.0000   0.0000  694.927   16.581  ?   ?  0.000000 16.58067 
1 1 1   10   20   13 o  323.330   9.4904  1201.34   70.268  1201.34   70.268   0.0000   0.0000  323.330   9.4904  ?   ?  0.000000 9.490372 
1 1 1   10   20   14 o  618.438   21.181  4430.47  299.849  4430.47  299.849   0.0000   0.0000  618.438   21.181  ?   ?  0.000000 21.18107 
1 1 1   10   20   15 o  211.356   10.325  514.558   49.875  514.558   49.875   0.0000   0.0000  211.356   10.325  ?   ?  0.000000 10.32497 
1 1 1   10   20   16 o  258.097   12.106  768.258   71.428  768.258   71.428   0.0000   0.0000  258.097   12.106  ?   ?  0.000000 12.10601 
1 1 1   10   20   17 o  187.166   10.858  404.340   46.389  404.340   46.389   0.0000   0.0000  187.166   10.858  ?   ?  0.000000 10.85811 
1 1 1   10   20   18 o  292.301   12.860  986.849   85.961  986.849   85.961   0.0000   0.0000  292.301   12.860  ?   ?  0.000000 12.85987 
1 1 1   10   20   19 o  142.102   6.9860  232.457   22.688  229.836   32.475  234.957   31.710  140.962   10.117  142.576   9.7607 -1.613724 14.05774 
1 1 1   10   20   20 o  363.429   10.193  1522.00   84.838  1518.37  120.496  1525.57  119.468  362.004   14.549  362.905   14.389 -0.9006958 20.46267 
1 1 1   10   20   21 o  269.773   12.155  841.848   74.980  841.848   74.980   0.0000   0.0000  269.773   12.155  ?   ?  0.000000 12.15530 
1 1 1   10   20   22 o  377.181   14.663  1651.87  126.548  1651.87  126.548   0.0000   0.0000  377.181   14.663  ?   ?  0.000000 14.66332 
1 1 1   10   20   23 o  115.524   9.1200  154.658   23.957  154.658   23.957   0.0000   0.0000  115.524   9.1200  ?   ?  0.000000 9.120043 
1 1 1   10   20   24 o  272.676   8.5211  857.072   53.199  811.946   73.288  907.336   77.347  264.629   12.113  279.778   12.088 -15.14941 17.11269 
1 1 1   10   20   25 o  156.237   6.8421  281.279   24.447  251.027   32.695  319.640   36.817  147.164   9.7460  166.146   9.7085 -18.98134 13.75647 
1 1 1   10   20   26 o  101.433   10.087  120.036   23.144   0.0000   0.0000  120.036   23.144  ?   ?   101.433   10.087 0.000000 10.08652 
1 1 1   10   20   27 o  219.061   7.4301  553.349   37.259  496.804   49.034  630.599   57.313  206.958   10.368  233.128   10.753 -26.16971 14.93740 
1 1 1   10   20   28 o   78.354   10.296   72.261   18.047   0.0000   0.0000   72.261   18.047  ?   ?    78.354   10.296 0.000000 10.29615 
1 1 1   10   20   29 o   59.682   6.1279   41.410   8.2651   34.067   10.014   57.105   14.639   53.694   8.4112   69.658   9.4079 -15.96366 12.61972 
1 1 1   10   21    0 o  746.627   24.905  6460.27  425.685  6460.27  425.685   0.0000   0.0000  746.627   24.905  ?   ?  0.000000 24.90540 
1 1 1   10   21    2 o  480.602   11.950  2653.28  131.655  2653.28  131.655   0.0000   0.0000  480.602   11.950  ?   ?  0.000000 11.94959 
1 1 1   10   21    3 o  676.573   16.462  5268.20  255.331  5268.20  255.331   0.0000   0.0000  676.573   16.462  ?   ?  0.000000 16.46229 
1 1 1   10   21    4 o  390.353   10.486  1750.69   93.747  1750.69   93.747   0.0000   0.0000  390.353   10.486  ?   ?  0.000000 10.48567 
1 1 1   10   21    5 o  184.141   7.0399  389.516   29.663  389.516   29.663   0.0000   0.0000  184.141   7.0399  ?   ?  0.000000 7.039916 
1 1 1   10   21    6 o  542.332   19.311  3394.67  239.701  3394.67  239.701   0.0000   0.0000  542.332   19.311  ?   ?  0.000000 19.31070 
1 1 1   10   21    7 o   70.226   10.204   57.799   15.948   57.799   15.948   0.0000   0.0000   70.226   10.204  ?   ?  0.000000 10.20445 
1 1 1   10   21    8 o  464.663   11.852  2482.05  126.151  2482.05  126.151   0.0000   0.0000  464.663   11.852  ?   ?  0.000000 11.85241 
1 1 1   10   21    9 o  306.182   8.9762  1076.95   62.937  1076.95   62.937   0.0000   0.0000  306.182   8.9762  ?   ?  0.000000 8.976241 
1 1 1   10   21   10 o  251.643   8.3931  727.566   48.350  727.566   48.350   0.0000   0.0000  251.643   8.3931  ?   ?  0.000000 8.393059 
1 1 1   10   21   11 o  680.013   16.354  5328.12  254.940  5328.12  254.940   0.0000   0.0000  680.013   16.354  ?   ?  0.000000 16.35392 
1 1 1   10   21   12 o  202.048   7.3891  469.102   34.167  469.102   34.167   0.0000   0.0000  202.048   7.3891  ?   ?  0.000000 7.389097 
1 1 1   10   21   13 o  1106.36   26.006 14258.09  659.585 14258.09  659.585   0.0000   0.0000  1106.36   26.006  ?   ?  0.000000 26.00612 
1 1 1   10   21   14 o  659.407   22.433  5056.92  338.617  5056.92  338.617   0.0000   0.0000  659.407   22.433  ?   ?  0.000000 22.43308 
1 1 1   10   21   15 o  232.067   10.646  620.685   56.488  620.685   56.488   0.0000   0.0000  232.067   10.646  ?   ?  0.000000 10.64637 
1 1 1   10   21   16 o  568.490   19.743  3756.97  256.904  3756.97  256.904   0.0000   0.0000  568.490   19.743  ?   ?  0.000000 19.74281 
1 1 1   10   21   17 o  175.545   7.1547  354.478   28.732  354.478   28.732   0.0000   0.0000  175.545   7.1547  ?   ?  0.000000 7.154655 
1 1 1   10   21   18 o  394.885   10.750  1797.22   97.228  1797.22   97.228   0.0000   0.0000  394.885   10.750  ?   ?  0.000000 10.75038 
1 1 1   10   21   19 o  139.633   6.6928  224.454   21.361  224.454   21.361   0.0000   0.0000  139.633   6.6928  ?   ?  0.000000 6.692779 
1 1 1   10   21   20 o  212.568   7.6088  520.094   37.018  520.094   37.018   0.0000   0.0000  212.568   7.6088  ?   ?  0.000000 7.608754 
1 1 1   10   21   21 o  127.020   9.7960  186.995   28.304  186.995   28.304   0.0000   0.0000  127.020   9.7960  ?   ?  0.000000 9.795971 
1 1 1   10   21   22 o  186.149   10.366  400.954   44.061  400.954   44.061   0.0000   0.0000  186.149   10.366  ?   ?  0.000000 10.36611 
1 1 1   10   21   23 o  264.249   11.849  809.361   71.596  809.361   71.596   0.0000   0.0000  264.249   11.849  ?   ?  0.000000 11.84904 
1 1 1   10   21   24 o  366.275   14.295  1563.18  119.799  1563.18  119.799   0.0000   0.0000  366.275   14.295  ?   ?  0.000000 14.29486 
1 1 1   10   21   27 o   48.227   7.9268   27.511   8.4594   27.511   8.4594   0.0000   0.0000   48.227   7.9268  ?   ?  0.000000 7.926753 
1 1 1   10   22    1 o  488.526   17.153  2754.38  191.805  2754.38  191.805   0.0000   0.0000  488.526   17.153  ?   ?  0.000000 17.15331 
1 1 1   10   22    2 o  548.612   14.087  3464.97  177.025  3464.97  177.025   0.0000   0.0000  548.612   14.087  ?   ?  0.000000 14.08733 
1 1 1   10   22    3 o  372.132   10.140  1591.52   86.421  1591.52   86.421   0.0000   0.0000  372.132   10.140  ?   ?  0.000000 10.13980 
1 1 1   10   22    4 o  686.940   17.037  5437.90  268.295  5437.90  268.295   0.0000   0.0000  686.940   17.037  ?   ?  0.000000 17.03707 
1 1 1   10   22    5 o  320.208   9.1807  1178.06   67.322  1178.06   67.322   0.0000   0.0000  320.208   9.1807  ?   ?  0.000000 9.180689 
1 1 1   10   22    6 o  204.695   7.3645  481.383   34.502  481.383   34.502   0.0000   0.0000  204.695   7.3645  ?   ?  0.000000 7.364521 
1 1 1   10   22    7 f  278.467   12.549  893.366   79.906  893.366   79.906   0.0000   0.0000  278.467   12.549  ?   ?  0.000000 12.54944 
1 1 1   10   22    8 o  198.846   11.045  455.740   50.151  455.740   50.151   0.0000   0.0000  198.846   11.045  ?   ?  0.000000 11.04513 
1 1 1   10   22    9 o  453.718   12.089  2368.80  125.628  2368.80  125.628   0.0000   0.0000  453.718   12.089  ?   ?  0.000000 12.08898 
1 1 1   10   22   10 f  269.738   8.3293  836.128   51.444  836.128   51.444   0.0000   0.0000  269.738   8.3293  ?   ?  0.000000 8.329345 
1 1 1   10   22   11 o  633.933   15.312  4633.81  222.521  4633.81  222.521   0.0000   0.0000  633.933   15.312  ?   ?  0.000000 15.31187 
1 1 1   10   22   12 o  1021.73   24.022 12157.85  562.662 12157.85  562.662   0.0000   0.0000  1021.73   24.022  ?   ?  0.000000 24.02219 
1 1 1   10   22   13 o  860.475   20.084  8590.97  396.169  8590.97  396.169   0.0000   0.0000  860.475   20.084  ?   ?  0.000000 20.08365 
1 1 1   10   22   14 o  115.229   6.3927  152.866   16.820  152.866   16.820   0.0000   0.0000  115.229   6.3927  ?   ?  0.000000 6.392672 
1 1 1   10   22   15 o  148.401   8.9480  254.085   30.300  254.085   30.300   0.0000   0.0000  148.401   8.9480  ?   ?  0.000000 8.948015 
1 1 1   10   22   16 o  209.359   10.045  505.595   48.068  505.595   48.068   0.0000   0.0000  209.359   10.045  ?   ?  0.000000 10.04464 
1 1 1   10   22   17 o  310.844   9.0146  1112.43   64.170  1112.43   64.170   0.0000   0.0000  310.844   9.0146  ?   ?  0.000000 9.014616 
1 1 1   10   22   18 o   38.094   7.3748   17.244   6.2074   17.244   6.2074   0.0000   0.0000   38.094   7.3748  ?   ?  0.000000 7.374772 
1 1 1   10   22   19 o  230.212   7.7998  610.124   41.104  610.124   41.104   0.0000   0.0000  230.212   7.7998  ?   ?  0.000000 7.799819 
1 1 1   10   22   20 o   35.280   7.2656   14.835   5.6804   14.835   5.6804   0.0000   0.0000   35.280   7.2656  ?   ?  0.000000 7.265602 
1 1 1   10   22   21 o  166.080   9.3127  318.840   35.314  318.840   35.314   0.0000   0.0000  166.080   9.3127  ?   ?  0.000000 9.312682 
1 1 1   10   22   22 o  339.347   13.881  1339.39  107.756  1339.39  107.756   0.0000   0.0000  339.347   13.881  ?   ?  0.000000 13.88082 
1 1 1   10   22   23 o  192.625   10.443  430.031   45.944  430.031   45.944   0.0000   0.0000  192.625   10.443  ?   ?  0.000000 10.44336 
1 1 1   10   22   25 o  128.840   6.2747  191.395   18.477  191.395   18.477   0.0000   0.0000  128.840   6.2747  ?   ?  0.000000 6.274703 
1 1 1   10   22   26 o  107.152   8.4289  133.313   20.538  133.313   20.538   0.0000   0.0000  107.152   8.4289  ?   ?  0.000000 8.428919 
1 1 1   10   22   27 o   36.127   7.9731   15.644   6.4261   15.644   6.4261   0.0000   0.0000   36.127   7.9731  ?   ?  0.000000 7.973108 
1 1 1   10   23    0 o  290.501   8.5705  969.999   57.013  969.999   57.013   0.0000   0.0000  290.501   8.5705  ?   ?  0.000000 8.570465 
1 1 1   10   23    1 o  360.766   13.594  1500.84  112.229  1500.84  112.229   0.0000   0.0000  360.766   13.594  ?   ?  0.000000 13.59431 
1 1 1   10   23    2 o   28.017   10.712   6.0992   9.5920   6.0992   9.5920   0.0000   0.0000   28.017   10.712  ?   ?  0.000000 10.71175 
1 1 1   10   23    3 o  474.705   12.555  2594.55  136.509  2594.55  136.509   0.0000   0.0000  474.705   12.555  ?   ?  0.000000 12.55511 
1 1 1   10   23    4 o  377.833   10.339  1641.75   89.469  1641.75   89.469   0.0000   0.0000  377.833   10.339  ?   ?  0.000000 10.33906 
1 1 1   10   23    5 o  214.740   7.4901  529.924   36.816  529.924   36.816   0.0000   0.0000  214.740   7.4901  ?   ?  0.000000 7.490056 
1 1 1   10   23    6 o  325.143   9.2870  1215.35   69.152  1215.35   69.152   0.0000   0.0000  325.143   9.2870  ?   ?  0.000000 9.287022 
1 1 1   10   23    7 o  117.715   7.0832  159.608   19.026  159.608   19.026   0.0000   0.0000  117.715   7.0832  ?   ?  0.000000 7.083203 
1 1 1   10   23    8 f  371.814   14.814  1596.45  126.013  1596.45  126.013   0.0000   0.0000  371.814   14.814  ?   ?  0.000000 14.81363 
1 1 1   10   23    9 o  635.180   22.215  4694.95  322.974  4694.95  322.974   0.0000   0.0000  635.180   22.215  ?   ?  0.000000 22.21469 
1 1 1   10   23   10 o  386.654   10.346  1720.39   91.625  1720.39   91.625   0.0000   0.0000  386.654   10.346  ?   ?  0.000000 10.34625 
1 1 1   10   23   11 o  402.755   10.874  1867.77  100.311  1867.77  100.311   0.0000   0.0000  402.755   10.874  ?   ?  0.000000 10.87441 
1 1 1   10   23   12 o  658.555   16.055  5015.87  242.387  5015.87  242.387   0.0000   0.0000  658.555   16.055  ?   ?  0.000000 16.05530 
1 1 1   10   23   13 o  113.824   6.4942  149.221   16.875  149.221   16.875   0.0000   0.0000  113.824   6.4942  ?   ?  0.000000 6.494170 
1 1 1   10   23   14 o  360.637   9.8219  1497.74   81.126  1497.74   81.126   0.0000   0.0000  360.637   9.8219  ?   ?  0.000000 9.821902 
1 1 1   10   23   15 o  283.030   8.5329  921.981   55.301  921.981   55.301   0.0000   0.0000  283.030   8.5329  ?   ?  0.000000 8.532921 
1 1 1   10   23   16 o  286.423   11.737  948.101   76.905  948.101   76.905   0.0000   0.0000  286.423   11.737  ?   ?  0.000000 11.73727 
1 1 1   10   23   17 o  138.669   8.7220  222.143   27.586  222.143   27.586   0.0000   0.0000  138.669   8.7220  ?   ?  0.000000 8.721957 
1 1 1   10   23   18 o  358.029   9.8997  1478.48   81.175  1478.48   81.175   0.0000   0.0000  358.029   9.8997  ?   ?  0.000000 9.899694 
1 1 1   10   23   19 o  301.371   8.6398  1046.58   59.629  1046.58   59.629   0.0000   0.0000  301.371   8.6398  ?   ?  0.000000 8.639807 
1 1 1   10   23   20 o   86.352   6.2486   86.132   12.286   86.132   12.286   0.0000   0.0000   86.352   6.2486  ?   ?  0.000000 6.248570 
1 1 1   10   23   21 o  345.336   9.6592  1377.07   76.393  1377.07   76.393   0.0000   0.0000  345.336   9.6592  ?   ?  0.000000 9.659173 
1 1 1   10   23   22 o  178.642   10.561  370.243   43.056  370.243   43.056   0.0000   0.0000  178.642   10.561  ?   ?  0.000000 10.56075 
1 1 1   10   23   24 o  152.740   9.6890  270.782   33.751  270.782   33.751   0.0000   0.0000  152.740   9.6890  ?   ?  0.000000 9.689022 
1 1 1   10   23   25 o  100.313   8.8494  117.117   20.142  117.117   20.142   0.0000   0.0000  100.313   8.8494  ?   ?  0.000000 8.849415 
1 1 1   10   23   26 o   65.709   8.2695   50.615   12.181   50.615   12.181   0.0000   0.0000   65.709   8.2695  ?   ?  0.000000 8.269497 
1 1 1   10   24    0 o  384.115   10.343  1698.51   90.994  1698.51   90.994   0.0000   0.0000  384.115   10.343  ?   ?  0.000000 10.34299 
1 1 1   10   24    1 o  266.958   8.3491  819.530   51.032  819.530   51.032   0.0000   0.0000  266.958   8.3491  ?   ?  0.000000 8.349083 
1 1 1   10   24    2 o  183.269   9.5117  387.129   39.825  387.129   39.825   0.0000   0.0000  183.269   9.5117  ?   ?  0.000000 9.511694 
1 1 1   10   24    3 o  368.781   13.810  1570.39  116.542  1570.39  116.542   0.0000   0.0000  368.781   13.810  ?   ?  0.000000 13.80968 
1 1 1   10   24    4 o  551.155   13.576  3502.12  171.529  3502.12  171.529   0.0000   0.0000  551.155   13.576  ?   ?  0.000000 13.57573 
1 1 1   10   24    5 o  251.291   7.9104  725.961   45.513  725.961   45.513   0.0000   0.0000  251.291   7.9104  ?   ?  0.000000 7.910427 
1 1 1   10   24    6 o  464.339   12.005  2484.53  127.688  2484.53  127.688   0.0000   0.0000  464.339   12.005  ?   ?  0.000000 12.00547 
1 1 1   10   24    7 o   95.388   7.2420  105.074   15.718  105.074   15.718   0.0000   0.0000   95.388   7.2420  ?   ?  0.000000 7.241994 
1 1 1   10   24    8 o  590.689   14.635  4028.91  198.175  4028.91  198.175   0.0000   0.0000  590.689   14.635  ?   ?  0.000000 14.63493 
1 1 1   10   24    9 f  172.810   10.766  345.050   42.440  345.050   42.440   0.0000   0.0000  172.810   10.766  ?   ?  0.000000 10.76635 
1 1 1   10   24   10 o  350.883   14.367  1424.63  115.317  1424.63  115.317   0.0000   0.0000  350.883   14.367  ?   ?  0.000000 14.36658 
1 1 1   10   24   11 o   92.380   6.9271   98.555   14.563   98.555   14.563   0.0000   0.0000   92.380   6.9271  ?   ?  0.000000 6.927118 
1 1 1   10   24   12 o  110.101   6.3039  139.640   15.845  139.640   15.845   0.0000   0.0000  110.101   6.3039  ?   ?  0.000000 6.303919 
1 1 1   10   24   13 o  376.241   10.128  1631.36   87.275  1631.36   87.275   0.0000   0.0000  376.241   10.128  ?   ?  0.000000 10.12785 
1 1 1   10   24   14 o   91.390   6.4153   96.395   13.355   96.395   13.355   0.0000   0.0000   91.390   6.4153  ?   ?  0.000000 6.415265 
1 1 1   10   24   15 o  423.884   11.296  2074.76  109.664  2074.76  109.664   0.0000   0.0000  423.884   11.296  ?   ?  0.000000 11.29551 
1 1 1   10   24   16 o  208.176   9.8838  500.579   47.034  500.579   47.034   0.0000   0.0000  208.176   9.8838  ?   ?  0.000000 9.883760 
1 1 1   10   24   17 o  179.874   9.3175  373.771   38.290  373.771   38.290   0.0000   0.0000  179.874   9.3175  ?   ?  0.000000 9.317511 
1 1 1   10   24   18 o  446.595   11.289  2306.20  115.488  2306.20  115.488   0.0000   0.0000  446.595   11.289  ?   ?  0.000000 11.28943 
1 1 1   10   24   19 o  147.162   6.7206  249.516   22.613  249.516   22.613   0.0000   0.0000  147.162   6.7206  ?   ?  0.000000 6.720563 
1 1 1   10   24   20 o  372.466   10.089  1603.46   86.069  1603.46   86.069   0.0000   0.0000  372.466   10.089  ?   ?  0.000000 10.08933 
1 1 1   10   24   21 o  227.973   7.5559  599.147   39.434  599.147   39.434   0.0000   0.0000  227.973   7.5559  ?   ?  0.000000 7.555864 
1 1 1   10   24   23 o  100.448   9.4598  117.644   21.527  117.644   21.527   0.0000   0.0000  100.448   9.4598  ?   ?  0.000000 9.459790 
1 1 1   10   24   24 o  204.885   10.694  488.052   50.055  488.052   50.055   0.0000   0.0000  204.885   10.694  ?   ?  0.000000 10.69403 
1 1 1   10   24   25 o   94.605   5.8989  103.371   12.730  103.371   12.730   0.0000   0.0000   94.605   5.8989  ?   ?  0.000000 5.898924 
1 1 1   10   25    0 f  121.102   8.4728  169.432   23.374  169.432   23.374   0.0000   0.0000  121.102   8.4728  ?   ?  0.000000 8.472808 
1 1 1   10   25    1 o  270.351   8.2566  840.916   51.111  840.916   51.111   0.0000   0.0000  270.351   8.2566  ?   ?  0.000000 8.256563 
1 1 1   10   25    2 o  200.708   7.2352  463.320   33.236  463.320   33.236   0.0000   0.0000  200.708   7.2352  ?   ?  0.000000 7.235238 
1 1 1   10   25    3 o  328.412   12.733  1246.13   95.680  1246.13   95.680   0.0000   0.0000  328.412   12.733  ?   ?  0.000000 12.73296 
1 1 1   10   25    4 o  137.290   8.7425  217.575   27.372  217.575   27.372   0.0000   0.0000  137.290   8.7425  ?   ?  0.000000 8.742456 
1 1 1   10   25    5 o  158.706   7.1869  289.897   26.080  289.897   26.080   0.0000   0.0000  158.706   7.1869  ?   ?  0.000000 7.186929 
1 1 1   10   25    6 o  400.025   10.822  1844.31   99.150  1844.31   99.150   0.0000   0.0000  400.025   10.822  ?   ?  0.000000 10.82199 
1 1 1   10   25    7 o  388.249   10.777  1737.51   95.823  1737.51   95.823   0.0000   0.0000  388.249   10.777  ?   ?  0.000000 10.77653 
1 1 1   10   25    8 o  188.933   7.2165  410.666   31.198  410.666   31.198   0.0000   0.0000  188.933   7.2165  ?   ?  0.000000 7.216461 
1 1 1   10   25    9 o  238.265   7.9106  653.258   43.149  653.258   43.149   0.0000   0.0000  238.265   7.9106  ?   ?  0.000000 7.910616 
1 1 1   10   25   10 o  320.582   13.712  1190.51  100.537  1190.51  100.537   0.0000   0.0000  320.582   13.712  ?   ?  0.000000 13.71173 
1 1 1   10   25   11 o  199.863   11.212  462.106   51.164  462.106   51.164   0.0000   0.0000  199.863   11.212  ?   ?  0.000000 11.21177 
1 1 1   10   25   12 o  178.363   7.3671  366.294   30.058  366.294   30.058   0.0000   0.0000  178.363   7.3671  ?   ?  0.000000 7.367084 
1 1 1   10   25   13 o  228.953   7.7378  603.495   40.554  603.495   40.554   0.0000   0.0000  228.953   7.7378  ?   ?  0.000000 7.737754 
1 1 1   10   25   14 o  212.739   7.4958  521.088   36.499  521.088   36.499   0.0000   0.0000  212.739   7.4958  ?   ?  0.000000 7.495782 
1 1 1   10   25   15 o  113.312   6.4641  148.023   16.722  148.023   16.722   0.0000   0.0000  113.312   6.4641  ?   ?  0.000000 6.464099 
1 1 1   10   25   16 f  411.332   10.710  1955.02  100.909  1955.02  100.909   0.0000   0.0000  411.332   10.710  ?   ?  0.000000 10.71043 
1 1 1   10   25   17 o  148.092   8.7048  253.545   29.422  253.545   29.422   0.0000   0.0000  148.092   8.7048  ?   ?  0.000000 8.704774 
1 1 1   10   25   18 o  214.126   9.9365  530.483   48.643  530.483   48.643   0.0000   0.0000  214.126   9.9365  ?   ?  0.000000 9.936500 
1 1 1   10   25   19 o  274.374   8.2768  868.416   52.000  868.416   52.000   0.0000   0.0000  274.374   8.2768  ?   ?  0.000000 8.276762 
1 1 1   10   25   20 o  218.018   7.3680  547.993   36.772  547.993   36.772   0.0000   0.0000  218.018   7.3680  ?   ?  0.000000 7.368039 
1 1 1   10   25   22 o   27.052   9.5272   7.4216   7.3401   7.4216   7.3401   0.0000   0.0000   27.052   9.5272  ?   ?  0.000000 9.527205 
1 1 1   10   25   23 o  184.649   10.701  396.820   45.104  396.820   45.104   0.0000   0.0000  184.649   10.701  ?   ?  0.000000 10.70128 
1 1 1   10   25   24 o   65.187   5.9039   49.293   8.7271   49.293   8.7271   0.0000   0.0000   65.187   5.9039  ?   ?  0.000000 5.903902 
1 1 1   10   25   25 o  163.671   8.7832  310.707   32.834  310.707   32.834   0.0000   0.0000  163.671   8.7832  ?   ?  0.000000 8.783225 
1 1 1   10   25   26 f   88.193   8.5432   90.799   17.056   90.799   17.056   0.0000   0.0000   88.193   8.5432  ?   ?  0.000000 8.543239 
1 1 1   10   26    0 o  173.575   6.7325  346.680   26.739  314.488   36.407  384.378   39.398  164.954   9.6701  182.452   9.4516 -17.49765 13.52198 
1 1 1   10   26    1 o  342.468   13.125  1358.21  102.851  1358.21  102.851   0.0000   0.0000  342.468   13.125  ?   ?  0.000000 13.12487 
1 1 1   10   26    2 o  297.103   8.6657  1016.47   58.958  1016.47   58.958   0.0000   0.0000  297.103   8.6657  ?   ?  0.000000 8.665683 
1 1 1   10   26    3 o  196.871   7.4090  446.100   33.378  446.100   33.378   0.0000   0.0000  196.871   7.4090  ?   ?  0.000000 7.408977 
1 1 1   10   26    4 o  257.617   8.4269  764.213   49.700  764.213   49.700   0.0000   0.0000  257.617   8.4269  ?   ?  0.000000 8.426850 
1 1 1   10   26    5 o  200.757   9.9784  465.400   45.779  465.400   45.779   0.0000   0.0000  200.757   9.9784  ?   ?  0.000000 9.978371 
1 1 1   10   26    6 o  501.931   12.733  2913.30  146.392  2913.30  146.392   0.0000   0.0000  501.931   12.733  ?   ?  0.000000 12.73285 
1 1 1   10   26    7 o  527.856   13.170  3222.31  159.364  3222.31  159.364   0.0000   0.0000  527.856   13.170  ?   ?  0.000000 13.16971 
1 1 1   10   26    8 o  324.212   9.2916  1211.31   68.988  1211.31   68.988   0.0000   0.0000  324.212   9.2916  ?   ?  0.000000 9.291614 
1 1 1   10   26    9 o  196.049   7.5268  442.559   33.765  442.559   33.765   0.0000   0.0000  196.049   7.5268  ?   ?  0.000000 7.526769 
1 1 1   10   26   10 o  286.892   8.7276  948.347   57.333  948.347   57.333   0.0000   0.0000  286.892   8.7276  ?   ?  0.000000 8.727554 
1 1 1   10   26   11 o  427.602   16.526  2132.49  161.695  2132.49  161.695   0.0000   0.0000  427.602   16.526  ?   ?  0.000000 16.52633 
1 1 1   10   26   12 o  103.746   10.374  125.400   24.343  125.400   24.343   0.0000   0.0000  103.746   10.374  ?   ?  0.000000 10.37443 
1 1 1   10   26   13 o   78.501   7.1166   71.440   12.668   71.440   12.668   0.0000   0.0000   78.501   7.1166  ?   ?  0.000000 7.116583 
1 1 1   10   26   14 o  248.924   7.9903  714.000   45.537  714.000   45.537   0.0000   0.0000  248.924   7.9903  ?   ?  0.000000 7.990349 
1 1 1   10   26   15 o  290.967   8.6249  976.345   57.466  976.345   57.466   0.0000   0.0000  290.967   8.6249  ?   ?  0.000000 8.624854 
1 1 1   10   26   16 o   60.422   6.6048   42.478   8.9998   42.478   8.9998   0.0000   0.0000   60.422   6.6048  ?   ?  0.000000 6.604846 
1 1 1   10   26   17 o  175.323   6.8581  354.194   27.511  354.194   27.511   0.0000   0.0000  175.323   6.8581  ?   ?  0.000000 6.858086 
1 1 1   10   26   18 f  275.383   11.360  880.375   71.560  880.375   71.560   0.0000   0.0000  275.383   11.360  ?   ?  0.000000 11.35977 
1 1 1   10   26   19 o  113.563   8.1462  149.476   21.067  149.476   21.067   0.0000   0.0000  113.563   8.1462  ?   ?  0.000000 8.146201 
1 1 1   10   26   21 o   62.296   6.2561   45.108   8.8134   45.108   8.8134   0.0000   0.0000   62.296   6.2561  ?   ?  0.000000 6.256073 
1 1 1   10   26   22 o  113.599   6.2303  148.992   16.163  148.992   16.163   0.0000   0.0000  113.599   6.2303  ?   ?  0.000000 6.230301 
1 1 1   10   26   23 o  104.452   9.9069  127.571   23.439  127.571   23.439   0.0000   0.0000  104.452   9.9069  ?   ?  0.000000 9.906938 
1 1 1   10   26   24 f  185.575   6.9273  397.602   29.419  397.602   29.419   0.0000   0.0000  185.575   6.9273  ?   ?  0.000000 6.927341 
1 1 1   10   27    0 o  106.812   6.3794  131.575   15.550  131.888   20.552  131.157   23.780  106.692   8.4725  106.188   9.8821 0.5030746 13.01689 
1 1 1   10   27    1 o  278.958   11.512  900.839   73.460  900.839   73.460   0.0000   0.0000  278.958   11.512  ?   ?  0.000000 11.51186 
1 1 1   10   27    2 o  158.324   7.1414  288.799   25.853  288.799   25.853   0.0000   0.0000  158.324   7.1414  ?   ?  0.000000 7.141354 
1 1 1   10   27    3 o  242.019   8.0731  674.776   44.728  674.776   44.728   0.0000   0.0000  242.019   8.0731  ?   ?  0.000000 8.073088 
1 1 1   10   27    4 o  362.980   10.215  1520.92   84.912  1520.92   84.912   0.0000   0.0000  362.980   10.215  ?   ?  0.000000 10.21460 
1 1 1   10   27    5 o  395.771   10.688  1809.12   96.878  1809.12   96.878   0.0000   0.0000  395.771   10.688  ?   ?  0.000000 10.68763 
1 1 1   10   27    6 o  221.617   10.418  567.932   52.780  567.932   52.780   0.0000   0.0000  221.617   10.418  ?   ?  0.000000 10.41803 
1 1 1   10   27    7 o  159.968   9.3107  295.877   33.996  295.877   33.996   0.0000   0.0000  159.968   9.3107  ?   ?  0.000000 9.310676 
1 1 1   10   27    8 o  265.763   8.4001  814.011   51.113  814.011   51.113   0.0000   0.0000  265.763   8.4001  ?   ?  0.000000 8.400050 
1 1 1   10   27    9 o  108.086   6.9025  134.865   17.014  134.865   17.014   0.0000   0.0000  108.086   6.9025  ?   ?  0.000000 6.902525 
1 1 1   10   27   10 o   94.613   7.0005  103.500   15.076  103.500   15.076   0.0000   0.0000   94.613   7.0005  ?   ?  0.000000 7.000502 
1 1 1   10   27   11 o   57.061   8.2321   38.256   10.457   38.256   10.457   0.0000   0.0000   57.061   8.2321  ?   ?  0.000000 8.232062 
1 1 1   10   27   12 o  272.280   12.766  861.471   79.459  861.471   79.459   0.0000   0.0000  272.280   12.766  ?   ?  0.000000 12.76555 
1 1 1   10   27   14 o   86.647   6.8530   86.903   13.502   86.903   13.502   0.0000   0.0000   86.647   6.8530  ?   ?  0.000000 6.853034 
1 1 1   10   27   15 o  110.213   6.4685  140.188   16.271  140.188   16.271   0.0000   0.0000  110.213   6.4685  ?   ?  0.000000 6.468481 
1 1 1   10   27   16 o  209.259   7.2829  504.878   34.884  504.878   34.884   0.0000   0.0000  209.259   7.2829  ?   ?  0.000000 7.282933 
1 1 1   10   27   17 o  156.875   6.6814  283.764   23.973  283.764   23.973   0.0000   0.0000  156.875   6.6814  ?   ?  0.000000 6.681424 
1 1 1   10   27   18 o   98.511   6.3316  112.134   14.223  112.134   14.223   0.0000   0.0000   98.511   6.3316  ?   ?  0.000000 6.331649 
1 1 1   10   27   20 o  156.955   6.6982  284.279   24.045  284.279   24.045   0.0000   0.0000  156.955   6.6982  ?   ?  0.000000 6.698184 
1 1 1   10   27   21 o  101.406   6.2268  118.838   14.405  118.838   14.405   0.0000   0.0000  101.406   6.2268  ?   ?  0.000000 6.226752 
1 1 1   10   27   22 o   76.536   6.0921   67.865   10.601   67.865   10.601   0.0000   0.0000   76.536   6.0921  ?   ?  0.000000 6.092060 
1 1 1   10   27   23 o   83.809   10.111   82.698   19.033   82.698   19.033   0.0000   0.0000   83.809   10.111  ?   ?  0.000000 10.11055 
1 1 1   10   27   24 o  115.740   9.7766  156.627   25.698  156.627   25.698   0.0000   0.0000  115.740   9.7766  ?   ?  0.000000 9.776583 
1 1 1   10   27   25 o  162.433   10.221  308.323   37.868  308.323   37.868   0.0000   0.0000  162.433   10.221  ?   ?  0.000000 10.22133 
1 1 1   10   28    0 o  230.890   11.131  618.220   58.743   0.0000   0.0000  618.220   58.743  ?   ?   230.890   11.131 0.000000 11.13102 
1 1 1   10   28    1 o  142.608   6.4203  234.296   20.936  222.476   28.166  248.888   31.295  138.626   8.9103  146.584   9.3619 -7.957504 12.92435 
1 1 1   10   28    2 o  307.627   12.339  1098.56   86.837  1098.56   86.837   0.0000   0.0000  307.627   12.339  ?   ?  0.000000 12.33856 
1 1 1   10   28    3 o  136.882   7.2187  216.172   22.572  216.172   22.572   0.0000   0.0000  136.882   7.2187  ?   ?  0.000000 7.218674 
1 1 1   10   28    4 o  142.058   7.1492  232.750   23.207  232.750   23.207   0.0000   0.0000  142.058   7.1492  ?   ?  0.000000 7.149171 
1 1 1   10   28    5 o  114.684   7.3943  151.975   19.337  151.975   19.337   0.0000   0.0000  114.684   7.3943  ?   ?  0.000000 7.394349 
1 1 1   10   28    6 o  166.596   7.2886  319.956   27.769  319.956   27.769   0.0000   0.0000  166.596   7.2886  ?   ?  0.000000 7.288627 
1 1 1   10   28    7 o  152.274   9.3655  268.479   32.535  268.479   32.535   0.0000   0.0000  152.274   9.3655  ?   ?  0.000000 9.365543 
1 1 1   10   28    8 o  181.930   7.4761  381.594   31.114  381.594   31.114   0.0000   0.0000  181.930   7.4761  ?   ?  0.000000 7.476067 
1 1 1   10   28    9 o  218.475   7.7663  550.298   38.835  550.298   38.835   0.0000   0.0000  218.475   7.7663  ?   ?  0.000000 7.766286 
1 1 1   10   28   10 o  191.719   7.5592  423.828   33.158  423.828   33.158   0.0000   0.0000  191.719   7.5592  ?   ?  0.000000 7.559232 
1 1 1   10   28   11 o  106.633   6.7424  131.323   16.398  131.323   16.398   0.0000   0.0000  106.633   6.7424  ?   ?  0.000000 6.742425 
1 1 1   10   28   12 o   74.800   7.2456   65.008   12.269   65.008   12.269   0.0000   0.0000   74.800   7.2456  ?   ?  0.000000 7.245633 
1 1 1   10   28   13 o   62.705   11.655   47.023   16.137   47.023   16.137   0.0000   0.0000   62.705   11.655  ?   ?  0.000000 11.65482 
1 1 1   10   28   14 o   30.008   9.6516   10.136   7.5362   10.136   7.5362   0.0000   0.0000   30.008   9.6516  ?   ?  0.000000 9.651635 
1 1 1   10   28   15 o  122.002   6.7592  171.883   18.830  171.883   18.830   0.0000   0.0000  122.002   6.7592  ?   ?  0.000000 6.759215 
1 1 1   10   28   16 o  259.545   8.0294  777.971   47.717  777.971   47.717   0.0000   0.0000  259.545   8.0294  ?   ?  0.000000 8.029430 
1 1 1   10   28   17 o  145.398   6.6356  243.964   22.059  243.964   22.059   0.0000   0.0000  145.398   6.6356  ?   ?  0.000000 6.635619 
1 1 1   10   28   19 o  143.495   8.5053  238.838   27.853  238.838   27.853   0.0000   0.0000  143.495   8.5053  ?   ?  0.000000 8.505293 
1 1 1   10   28   20 o  202.991   9.6033  478.668   44.562  478.668   44.562   0.0000   0.0000  202.991   9.6033  ?   ?  0.000000 9.603284 
1 1 1   10   28   21 o   64.696   6.2820   48.663   9.1997   48.663   9.1997   0.0000   0.0000   64.696   6.2820  ?   ?  0.000000 6.281958 
1 1 1   10   28   22 o   87.216   7.8201   88.597   15.470   88.597   15.470   0.0000   0.0000   87.216   7.8201  ?   ?  0.000000 7.820080 
1 1 1   10   28   23 o  115.484   6.2314  154.169   16.436  154.169   16.436   0.0000   0.0000  115.484   6.2314  ?   ?  0.000000 6.231378 
1 1 1   10   28   25 o   89.898   9.8702   95.210   20.007   95.210   20.007   0.0000   0.0000   89.898   9.8702  ?   ?  0.000000 9.870151 
1 1 1   10   29    0 o  135.655   9.8154  213.822   30.318   0.0000   0.0000  213.822   30.318  ?   ?   135.655   9.8154 0.000000 9.815362 
1 1 1   10   29    1 o  190.960   10.435  423.170   45.507   0.0000   0.0000  423.170   45.507  ?   ?   190.960   10.435 0.000000 10.43488 
1 1 1   10   29    2 o  296.227   12.077  1020.06   81.838  1020.06   81.838   0.0000   0.0000  296.227   12.077  ?   ?  0.000000 12.07659 
1 1 1   10   29    3 o  246.532   8.2794  701.491   46.725  701.491   46.725   0.0000   0.0000  246.532   8.2794  ?   ?  0.000000 8.279358 
1 1 1   10   29    4 o  188.925   7.4762  411.685   32.316  411.685   32.316   0.0000   0.0000  188.925   7.4762  ?   ?  0.000000 7.476217 
1 1 1   10   29    5 o   74.562   8.5205   64.934   14.303   64.934   14.303   0.0000   0.0000   74.562   8.5205  ?   ?  0.000000 8.520495 
1 1 1   10   29    6 o   76.438   8.1368   68.095   14.039   68.095   14.039   0.0000   0.0000   76.438   8.1368  ?   ?  0.000000 8.136847 
1 1 1   10   29    7 o   24.316   9.9200   2.5244   8.7300   2.5244   8.7300   0.0000   0.0000   24.316   9.9200  ?   ?  0.000000 9.919955 
1 1 1   10   29    8 o  242.687   10.778  683.233   59.812  683.233   59.812   0.0000   0.0000  242.687   10.778  ?   ?  0.000000 10.77777 
1 1 1   10   29    9 o  141.083   7.1373  229.769   23.009  229.769   23.009   0.0000   0.0000  141.083   7.1373  ?   ?  0.000000 7.137347 
1 1 1   10   29   10 o   86.072   7.3123   85.943   14.292   85.943   14.292   0.0000   0.0000   86.072   7.3123  ?   ?  0.000000 7.312349 
1 1 1   10   29   11 o   14.144   6.8304 -10.6610   6.6861 -10.6610   6.6861   0.0000   0.0000   14.144   6.8304  ?   ?  0.000000 6.830379 
1 1 1   10   29   12 o   33.627   9.6597   13.378   7.8392   13.378   7.8392   0.0000   0.0000   33.627   9.6597  ?   ?  0.000000 9.659724 
1 1 1   10   29   13 o  133.791   10.816  208.945   32.891  208.945   32.891   0.0000   0.0000  133.791   10.816  ?   ?  0.000000 10.81607 
1 1 1   10   29   14 o  168.540   11.153  331.350   42.850  331.350   42.850   0.0000   0.0000  168.540   11.153  ?   ?  0.000000 11.15311 
1 1 1   10   29   15 o   37.877   9.1746   17.258   7.8811   17.258   7.8811   0.0000   0.0000   37.877   9.1746  ?   ?  0.000000 9.174600 
1 1 1   10   29   16 o   71.042   6.5392   58.621   10.530   58.621   10.530   0.0000   0.0000   71.042   6.5392  ?   ?  0.000000 6.539211 
1 1 1   10   29   18 o  202.181   7.3789  472.368   34.143  472.368   34.143   0.0000   0.0000  202.181   7.3789  ?   ?  0.000000 7.378928 
1 1 1   10   29   19 o  197.247   7.2790  449.621   32.858  449.621   32.858   0.0000   0.0000  197.247   7.2790  ?   ?  0.000000 7.279015 
1 1 1   10   29   20 o   26.823   8.5492   8.1634   5.9230   8.1634   5.9230   0.0000   0.0000   26.823   8.5492  ?   ?  0.000000 8.549246 
1 1 1   10   29   21 o  123.816   6.4477  177.242   18.238  177.242   18.238   0.0000   0.0000  123.816   6.4477  ?   ?  0.000000 6.447675 
1 1 1   10   29   22 o  162.906   6.7708  306.859   25.231  306.859   25.231   0.0000   0.0000  162.906   6.7708  ?   ?  0.000000 6.770818 
1 1 1   10   29   23 o   57.468   7.3826   38.804   9.5015   38.804   9.5015   0.0000   0.0000   57.468   7.3826  ?   ?  0.000000 7.382560 
1 1 1   10   29   24 o   79.581   11.266   75.577   19.978   75.577   19.978   0.0000   0.0000   79.581   11.266  ?   ?  0.000000 11.26550 
1 1 1   10   30    0 o   34.540   10.490   13.909   9.0355   9.5823   13.677   17.260   12.036   33.799   12.822   38.701   12.169 -4.902275 17.67732 
1 1 1   10   30    1 o  422.260   15.986  2100.89  154.467   0.0000   0.0000  2100.89  154.467  ?   ?   422.260   15.986 0.000000 15.98603 
1 1 1   10   30    3 o   65.057   11.288   50.500   16.225   50.500   16.225   0.0000   0.0000   65.057   11.288  ?   ?  0.000000 11.28790 
1 1 1   10   30    4 o  189.781   7.6089  415.902   33.036  415.902   33.036   0.0000   0.0000  189.781   7.6089  ?   ?  0.000000 7.608914 
1 1 1   10   30    5 o   57.851   9.3297   39.654   11.952   39.654   11.952   0.0000   0.0000   57.851   9.3297  ?   ?  0.000000 9.329675 
1 1 1   10   30    6 o  176.405   7.3928  359.299   29.830  359.299   29.830   0.0000   0.0000  176.405   7.3928  ?   ?  0.000000 7.392841 
1 1 1   10   30    7 o   74.918   8.0969   65.507   13.685   65.507   13.685   0.0000   0.0000   74.918   8.0969  ?   ?  0.000000 8.096939 
1 1 1   10   30    8 o   57.769   9.3698   39.566   11.984   39.566   11.984   0.0000   0.0000   57.769   9.3698  ?   ?  0.000000 9.369826 
1 1 1   10   30    9 o  295.720   12.015  1019.42   81.284  1019.42   81.284   0.0000   0.0000  295.720   12.015  ?   ?  0.000000 12.01524 
1 1 1   10   30   10 o  167.824   7.3426  325.339   28.181  325.339   28.181   0.0000   0.0000  167.824   7.3426  ?   ?  0.000000 7.342634 
1 1 1   10   30   11 o  178.920   7.3952  369.814   30.267  369.814   30.267   0.0000   0.0000  178.920   7.3952  ?   ?  0.000000 7.395182 
1 1 1   10   30   12 o  246.477   8.1725  702.489   46.114  702.489   46.114   0.0000   0.0000  246.477   8.1725  ?   ?  0.000000 8.172506 
1 1 1   10   30   13 o   52.432   8.1901   32.504   9.5226   32.504   9.5226   0.0000   0.0000   52.432   8.1901  ?   ?  0.000000 8.190113 
1 1 1   10   30   14 o   83.740   11.208   82.995   20.977   82.995   20.977   0.0000   0.0000   83.740   11.208  ?   ?  0.000000 11.20840 
1 1 1   10   30   15 o  125.002   10.892  183.106   30.902  183.106   30.902   0.0000   0.0000  125.002   10.892  ?   ?  0.000000 10.89239 
1 1 1   10   30   17 o  129.222   6.6186  193.022   19.541  193.022   19.541   0.0000   0.0000  129.222   6.6186  ?   ?  0.000000 6.618649 
1 1 1   10   30   18 o  240.064   7.7882  666.840   42.804  666.840   42.804   0.0000   0.0000  240.064   7.7882  ?   ?  0.000000 7.788197 
1 1 1   10   30   19 o  195.960   7.2635  444.147   32.573  444.147   32.573   0.0000   0.0000  195.960   7.2635  ?   ?  0.000000 7.263456 
1 1 1   10   30   20 o   96.164   7.9505  107.744   17.371  107.744   17.371   0.0000   0.0000   96.164   7.9505  ?   ?  0.000000 7.950531 
1 1 1   10   30   21 o  138.702   8.4297  223.914   26.677  223.914   26.677   0.0000   0.0000  138.702   8.4297  ?   ?  0.000000 8.429729 
1 1 1   10   30   22 o  152.745   6.9662  270.243   24.328  270.243   24.328   0.0000   0.0000  152.745   6.9662  ?   ?  0.000000 6.966177 
1 1 1   10   30   23 f  137.507   6.7611  219.126   21.248  219.126   21.248   0.0000   0.0000  137.507   6.7611  ?   ?  0.000000 6.761150 
1 1 1   10   30   24 o   29.111   11.516   5.7594   11.388   5.7594   11.388   0.0000   0.0000   29.111   11.516  ?   ?  0.000000 11.51647 
1 1 1   10   30   25 o   59.889   11.227   43.607   14.847   43.607   14.847   0.0000   0.0000   59.889   11.227  ?   ?  0.000000 11.22672 
1 1 1   10   31    0 o   48.676   9.5861   28.403   10.316   29.482   15.214   27.485   14.036   49.324   13.197   47.649   12.642 1.674618 18.27511 
1 1 1   10   31    1 o  289.371   8.6102  969.420   57.053  1033.99   79.143  899.562   82.323  297.658   11.621  276.980   13.001 20.67798 17.43765 
1 1 1   10   31    2 o   39.386   13.105   17.268   13.840   17.268   13.840   0.0000   0.0000   39.386   13.105  ?   ?  0.000000 13.10479 
1 1 1   10   31    4 o   88.567   7.9987   91.318   16.065   91.318   16.065   0.0000   0.0000   88.567   7.9987  ?   ?  0.000000 7.998734 
1 1 1   10   31    5 o   37.773   11.588   16.648   10.990   16.648   10.990   0.0000   0.0000   37.773   11.588  ?   ?  0.000000 11.58837 
1 1 1   10   31    6 o  179.682   7.5334  373.237   30.962  373.237   30.962   0.0000   0.0000  179.682   7.5334  ?   ?  0.000000 7.533407 
1 1 1   10   31    7 o   63.730   8.8612   47.873   12.596   47.873   12.596   0.0000   0.0000   63.730   8.8612  ?   ?  0.000000 8.861244 
1 1 1   10   31    8 o   72.618   8.5903   61.819   14.024   61.819   14.024   0.0000   0.0000   72.618   8.5903  ?   ?  0.000000 8.590275 
1 1 1   10   31    9 o  291.402   8.9710  983.997   59.857  983.997   59.857   0.0000   0.0000  291.402   8.9710  ?   ?  0.000000 8.970971 
1 1 1   10   31   10 o   57.093   11.471   39.289   14.491   39.289   14.491   0.0000   0.0000   57.093   11.471  ?   ?  0.000000 11.47051 
1 1 1   10   31   11 o  164.396   7.2769  312.502   27.357  312.502   27.357   0.0000   0.0000  164.396   7.2769  ?   ?  0.000000 7.276930 
1 1 1   10   31   12 o  124.392   6.9110  179.016   19.630  179.016   19.630   0.0000   0.0000  124.392   6.9110  ?   ?  0.000000 6.911048 
1 1 1   10   31   13 o   58.457   7.7668   40.164   10.151   40.164   10.151   0.0000   0.0000   58.457   7.7668  ?   ?  0.000000 7.766769 
1 1 1   10   31   14 o  237.343   8.1610  652.386   44.338  652.386   44.338   0.0000   0.0000  237.343   8.1610  ?   ?  0.000000 8.161000 
1 1 1   10   31   16 o  163.536   11.351  313.700   42.290  313.700   42.290   0.0000   0.0000  163.536   11.351  ?   ?  0.000000 11.35098 
1 1 1   10   31   17 o  148.995   7.0699  256.951   24.079  256.951   24.079   0.0000   0.0000  148.995   7.0699  ?   ?  0.000000 7.069884 
1 1 1   10   31   18 o  102.608   6.3695  121.917   14.909  121.917   14.909   0.0000   0.0000  102.608   6.3695  ?   ?  0.000000 6.369543 
1 1 1   10   31   19 o  122.989   6.5515  175.124   18.405  175.124   18.405   0.0000   0.0000  122.989   6.5515  ?   ?  0.000000 6.551547 
1 1 1   10   31   20 o  156.115   6.8457  282.218   24.440  282.218   24.440   0.0000   0.0000  156.115   6.8457  ?   ?  0.000000 6.845750 
1 1 1   10   31   21 o  195.768   9.6142  447.947   43.015  447.947   43.015   0.0000   0.0000  195.768   9.6142  ?   ?  0.000000 9.614228 
1 1 1   10   31   22 o  108.240   8.4178  137.057   20.723  137.057   20.723   0.0000   0.0000  108.240   8.4178  ?   ?  0.000000 8.417784 
1 1 1   10   31   23 o   42.826   8.4410   22.080   7.9922   22.080   7.9922   0.0000   0.0000   42.826   8.4410  ?   ?  0.000000 8.440993 
1 1 1   10   31   24 o   43.064   12.914   22.507   13.757   22.507   13.757   0.0000   0.0000   43.064   12.914  ?   ?  0.000000 12.91415 
1 1 1   10   31   25 o   48.177   11.862   28.763   13.012   28.763   13.012   0.0000   0.0000   48.177   11.862  ?   ?  0.000000 11.86217 
1 1 1   10   32    0 o  123.808   6.7640  177.397   19.125  173.021   26.550  182.117   27.572  121.676   9.5958  124.823   9.7120 -3.147011 13.65295 
1 1 1   10   32    1 o   84.093   7.1760   82.239   13.702   76.639   19.354   87.866   19.401   80.421   10.768   86.386   9.9800 -5.965286 14.68168 
1 1 1   10   32    2 o  222.384   10.560  577.103   53.679  577.103   53.679   0.0000   0.0000  222.384   10.560  ?   ?  0.000000 10.55958 
1 1 1   10   32    3 o   56.187   13.353   38.534   16.945   38.534   16.945   0.0000   0.0000   56.187   13.353  ?   ?  0.000000 13.35315 
1 1 1   10   32    4 o  203.480   12.142  485.997   56.382  485.997   56.382   0.0000   0.0000  203.480   12.142  ?   ?  0.000000 12.14230 
1 1 1   10   32    5 o  152.140   12.217  272.468   42.253  272.468   42.253   0.0000   0.0000  152.140   12.217  ?   ?  0.000000 12.21742 
1 1 1   10   32    6 o  111.898   7.3855  145.231   18.840  145.231   18.840   0.0000   0.0000  111.898   7.3855  ?   ?  0.000000 7.385519 
1 1 1   10   32    7 o   69.042   8.6606   56.047   13.407   56.047   13.407   0.0000   0.0000   69.042   8.6606  ?   ?  0.000000 8.660572 
1 1 1   10   32    8 o  123.642   7.1423  177.062   20.158  177.062   20.158   0.0000   0.0000  123.642   7.1423  ?   ?  0.000000 7.142279 
1 1 1   10   32    9 o  280.387   8.8315  912.026   56.696  912.026   56.696   0.0000   0.0000  280.387   8.8315  ?   ?  0.000000 8.831547 
1 1 1   10   32   10 o  112.799   7.3465  147.586   18.894  147.586   18.894   0.0000   0.0000  112.799   7.3465  ?   ?  0.000000 7.346505 
1 1 1   10   32   11 o  129.501   9.0663  195.454   26.745  195.454   26.745   0.0000   0.0000  129.501   9.0663  ?   ?  0.000000 9.066261 
1 1 1   10   32   12 o  105.293   7.3324  128.694   17.588  128.694   17.588   0.0000   0.0000  105.293   7.3324  ?   ?  0.000000 7.332445 
1 1 1   10   32   13 o   93.380   7.1084  101.279   15.103  101.279   15.103   0.0000   0.0000   93.380   7.1084  ?   ?  0.000000 7.108449 
1 1 1   10   32   15 o  101.507   7.0323  119.597   16.263  119.597   16.263   0.0000   0.0000  101.507   7.0323  ?   ?  0.000000 7.032332 
1 1 1   10   32   16 o   31.785   11.557   9.8262   10.893   9.8262   10.893   0.0000   0.0000   31.785   11.557  ?   ?  0.000000 11.55740 
1 1 1   10   32   17 o  172.015   11.635  348.695   45.613  348.695   45.613   0.0000   0.0000  172.015   11.635  ?   ?  0.000000 11.63545 
1 1 1   10   32   18 o   25.267   9.3343   5.8718   7.1493   5.8718   7.1493   0.0000   0.0000   25.267   9.3343  ?   ?  0.000000 9.334317 
1 1 1   10   32   19 o   63.612   6.6296   47.266   9.5260   47.266   9.5260   0.0000   0.0000   63.612   6.6296  ?   ?  0.000000 6.629611 
1 1 1   10   32   20 o   84.091   7.2376   82.521   13.816   82.521   13.816   0.0000   0.0000   84.091   7.2376  ?   ?  0.000000 7.237560 
1 1 1   10   32   21 o  130.606   8.6333  199.688   25.704  199.688   25.704   0.0000   0.0000  130.606   8.6333  ?   ?  0.000000 8.633301 
1 1 1   10   32   22 o   30.857   9.4652   11.197   7.3324   11.197   7.3324   0.0000   0.0000   30.857   9.4652  ?   ?  0.000000 9.465162 
1 1 1   10   32   23 o  109.298   6.7730  139.227   16.887  139.227   16.887   0.0000   0.0000  109.298   6.7730  ?   ?  0.000000 6.773030 
1 1 1   10   32   24 o   53.271   13.389   35.687   16.330   35.687   16.330   0.0000   0.0000   53.271   13.389  ?   ?  0.000000 13.38918 
1 1 1   10   32   25 o   59.712   12.035   44.398   15.904   44.398   15.904   0.0000   0.0000   59.712   12.035  ?   ?  0.000000 12.03465 
1 1 1   10   33    0 o  156.957   9.6089  287.794   34.409  287.794   34.409   0.0000   0.0000  156.957   9.6089  ?   ?  0.000000 9.608892 
1 1 1   10   33    1 o   84.341   7.2987   82.852   13.973   95.381   19.718   70.214   19.804   90.024   9.7078   76.603   11.644 13.42154 15.15962 
1 1 1   10   33    2 o  147.137   6.7430  250.504   22.684  220.534   31.225  283.996   33.009  137.247   9.9926  156.051   9.2689 -18.80316 13.62955 
1 1 1   10   33    3 f   87.199   10.031   89.676   19.687   89.676   19.687   0.0000   0.0000   87.199   10.031  ?   ?  0.000000 10.03096 
1 1 1   10   33    4 o   48.483   11.158   28.545   12.144   28.545   12.144   0.0000   0.0000   48.483   11.158  ?   ?  0.000000 11.15801 
1 1 1   10   33    5 o  185.758   12.396  406.872   52.484  406.872   52.484   0.0000   0.0000  185.758   12.396  ?   ?  0.000000 12.39567 
1 1 1   10   33    6 o  103.411   13.756  128.253   31.803  128.253   31.803   0.0000   0.0000  103.411   13.756  ?   ?  0.000000 13.75637 
1 1 1   10   33    7 o   63.076   9.7723   47.330   13.674   47.330   13.674   0.0000   0.0000   63.076   9.7723  ?   ?  0.000000 9.772305 
1 1 1   10   33    8 o  214.775   7.9047  534.704   38.854  534.704   38.854   0.0000   0.0000  214.775   7.9047  ?   ?  0.000000 7.904748 
1 1 1   10   33    9 o  152.372   7.1309  268.862   24.839  268.862   24.839   0.0000   0.0000  152.372   7.1309  ?   ?  0.000000 7.130894 
1 1 1   10   33   10 o  360.544   10.128  1515.82   83.627  1515.82   83.627   0.0000   0.0000  360.544   10.128  ?   ?  0.000000 10.12793 
1 1 1   10   33   11 o   22.808   10.164  -4.0413   10.753  -4.0413   10.753   0.0000   0.0000   22.808   10.164  ?   ?  0.000000 10.16376 
1 1 1   10   33   12 o  232.153   10.556  630.597   56.031  630.597   56.031   0.0000   0.0000  232.153   10.556  ?   ?  0.000000 10.55593 
1 1 1   10   33   14 o  124.260   6.9853  179.082   19.818  179.082   19.818   0.0000   0.0000  124.260   6.9853  ?   ?  0.000000 6.985301 
1 1 1   10   33   15 o  241.481   8.4376  678.109   46.637  678.109   46.637   0.0000   0.0000  241.481   8.4376  ?   ?  0.000000 8.437564 
1 1 1   10   33   16 o  224.529   10.348  591.060   53.119  591.060   53.119   0.0000   0.0000  224.529   10.348  ?   ?  0.000000 10.34777 
1 1 1   10   33   17 o   39.796   12.780   18.414   13.217   18.414   13.217   0.0000   0.0000   39.796   12.780  ?   ?  0.000000 12.77980 
1 1 1   10   33   18 o   89.263   6.9249   92.806   14.060   92.806   14.060   0.0000   0.0000   89.263   6.9249  ?   ?  0.000000 6.924886 
1 1 1   10   33   19 o   97.250   7.1462  110.274   15.820  110.274   15.820   0.0000   0.0000   97.250   7.1462  ?   ?  0.000000 7.146168 
1 1 1   10   33   20 o   96.961   6.9734  109.636   15.397  109.636   15.397   0.0000   0.0000   96.961   6.9734  ?   ?  0.000000 6.973437 
1 1 1   10   33   21 f   96.727   7.0931  109.324   15.619  109.324   15.619   0.0000   0.0000   96.727   7.0931  ?   ?  0.000000 7.093088 
1 1 1   10   33   22 o   39.557   10.740   19.211   9.9882   19.211   9.9882   0.0000   0.0000   39.557   10.740  ?   ?  0.000000 10.74041 
1 1 1   10   33   23 o  122.883   6.8014  176.465   19.085  176.465   19.085   0.0000   0.0000  122.883   6.8014  ?   ?  0.000000 6.801363 
1 1 1   10   33   24 f   50.758   7.4381   30.787   8.3981   30.787   8.3981   0.0000   0.0000   50.758   7.4381  ?   ?  0.000000 7.438092 
1 1 1   10   34    0 o  141.954   6.8972  233.586   22.378  242.237   30.981  224.149   32.358  143.870   9.4458  138.103   10.295 5.767319 13.97149 
1 1 1   10   34    1 o  141.367   9.4861  233.891   30.564  233.891   30.564   0.0000   0.0000  141.367   9.4861  ?   ?  0.000000 9.486087 
1 1 1   10   34    2 o   62.912   8.3661   46.721   11.767   63.885   16.861   30.425   16.429   73.268   10.325   49.883   13.868 23.38499 17.28889 
1 1 1   10   34    3 o   64.009   11.696   49.522   16.531   49.522   16.531   0.0000   0.0000   64.009   11.696  ?   ?  0.000000 11.69628 
1 1 1   10   34    4 o  172.990   9.8785  350.101   39.012  350.101   39.012   0.0000   0.0000  172.990   9.8785  ?   ?  0.000000 9.878463 
1 1 1   10   34    5 o  214.289   7.9125  532.939   38.803  532.939   38.803   0.0000   0.0000  214.289   7.9125  ?   ?  0.000000 7.912542 
1 1 1   10   34    6 o   70.290   17.252   61.877   27.589   61.877   27.589   0.0000   0.0000   70.290   17.252  ?   ?  0.000000 17.25198 
1 1 1   10   34    7 o   56.367   17.650   38.519   25.347   38.519   25.347   0.0000   0.0000   56.367   17.650  ?   ?  0.000000 17.64976 
1 1 1   10   34    8 o  246.037   8.2246  703.158   46.324  703.158   46.324   0.0000   0.0000  246.037   8.2246  ?   ?  0.000000 8.224638 
1 1 1   10   34    9 o  147.624   7.4949  253.000   25.281  253.000   25.281   0.0000   0.0000  147.624   7.4949  ?   ?  0.000000 7.494884 
1 1 1   10   34   10 o  219.083   8.1151  557.669   40.687  557.669   40.687   0.0000   0.0000  219.083   8.1151  ?   ?  0.000000 8.115146 
1 1 1   10   34   11 o  198.717   7.7523  458.506   35.248  458.506   35.248   0.0000   0.0000  198.717   7.7523  ?   ?  0.000000 7.752343 
1 1 1   10   34   13 o  268.104   11.413  847.171   69.987  847.171   69.987   0.0000   0.0000  268.104   11.413  ?   ?  0.000000 11.41324 
1 1 1   10   34   14 o  165.844   7.5546  319.646   28.646  319.646   28.646   0.0000   0.0000  165.844   7.5546  ?   ?  0.000000 7.554593 
1 1 1   10   34   15 o   87.969   7.2267   90.279   14.445   90.279   14.445   0.0000   0.0000   87.969   7.2267  ?   ?  0.000000 7.226689 
1 1 1   10   34   16 o   37.405   10.141   16.960   8.9130   16.960   8.9130   0.0000   0.0000   37.405   10.141  ?   ?  0.000000 10.14149 
1 1 1   10   34   17 o  193.106   12.182  444.644   53.651  444.644   53.651   0.0000   0.0000  193.106   12.182  ?   ?  0.000000 12.18157 
1 1 1   10   34   18 o  119.858   12.339  172.861   33.421  172.861   33.421   0.0000   0.0000  119.858   12.339  ?   ?  0.000000 12.33935 
1 1 1   10   34   19 o   59.279   8.0954   41.752   10.714   41.752   10.714   0.0000   0.0000   59.279   8.0954  ?   ?  0.000000 8.095355 
1 1 1   10   34   20 o  127.664   6.9949  190.285   20.393  190.285   20.393   0.0000   0.0000  127.664   6.9949  ?   ?  0.000000 6.994914 
1 1 1   10   34   21 o   78.674   7.4499   72.959   13.276   72.959   13.276   0.0000   0.0000   78.674   7.4499  ?   ?  0.000000 7.449929 
1 1 1   10   34   22 o   19.950   8.6691  -0.8709   7.3793  -0.8709   7.3793   0.0000   0.0000   19.950   8.6691  ?   ?  0.000000 8.669076 
1 1 1   10   34   23 o   50.684   8.3047   31.066   9.3153   31.066   9.3153   0.0000   0.0000   50.684   8.3047  ?   ?  0.000000 8.304698 
1 1 1   10   34   24 o   33.313   8.8731   13.677   6.8971   13.677   6.8971   0.0000   0.0000   33.313   8.8731  ?   ?  0.000000 8.873073 
1 1 1   10   34   25 o   22.609   9.7406  -0.0169   9.1579  -0.0169   9.1579   0.0000   0.0000   22.609   9.7406  ?   ?  0.000000 9.740602 
1 1 1   10   35    0 o   76.940   8.0577   69.539   14.002   88.784   19.445   48.815   20.178   86.531   9.9853   62.690   14.351 23.84127 17.48307 
1 1 1   10   35    1 o  128.447   6.8911  191.581   20.217  203.428   28.051  178.776   29.164  131.669   9.3542  123.038   10.438 8.630959 14.01626 
1 1 1   10   35    2 o   63.659   13.433   49.891   18.987   49.891   18.987   0.0000   0.0000   63.659   13.433  ?   ?  0.000000 13.43316 
1 1 1   10   35    3 o  241.913   10.980  689.133   60.735  689.133   60.735   0.0000   0.0000  241.913   10.980  ?   ?  0.000000 10.98023 
1 1 1   10   35    4 o  168.939   9.6530  334.536   37.229  334.536   37.229   0.0000   0.0000  168.939   9.6530  ?   ?  0.000000 9.652959 
1 1 1   10   35    5 o  241.644   8.3916  679.936   46.415  679.936   46.415   0.0000   0.0000  241.644   8.3916  ?   ?  0.000000 8.391647 
1 1 1   10   35    6 o  139.822   7.6880  227.522   24.548  227.522   24.548   0.0000   0.0000  139.822   7.6880  ?   ?  0.000000 7.688030 
1 1 1   10   35    7 o   51.212   17.650   30.031   25.118   30.031   25.118   0.0000   0.0000   51.212   17.650  ?   ?  0.000000 17.64971 
1 1 1   10   35    8 o  140.967   13.026  237.780   41.619  237.780   41.619   0.0000   0.0000  140.967   13.026  ?   ?  0.000000 13.02608 
1 1 1   10   35    9 o  110.212   7.5945  141.613   19.071  141.613   19.071   0.0000   0.0000  110.212   7.5945  ?   ?  0.000000 7.594484 
1 1 1   10   35   10 o   69.024   9.0382   56.479   13.958   56.479   13.958   0.0000   0.0000   69.024   9.0382  ?   ?  0.000000 9.038188 
1 1 1   10   35   12 o   58.835   10.165   41.684   13.214   41.684   13.214   0.0000   0.0000   58.835   10.165  ?   ?  0.000000 10.16482 
1 1 1   10   35   13 o  167.187   9.4944  328.185   36.239  328.185   36.239   0.0000   0.0000  167.187   9.4944  ?   ?  0.000000 9.494420 
1 1 1   10   35   14 o   69.691   10.545   58.393   16.321   58.393   16.321   0.0000   0.0000   69.691   10.545  ?   ?  0.000000 10.54514 
1 1 1   10   35   15 o   88.786   7.6081   92.389   15.336   92.389   15.336   0.0000   0.0000   88.786   7.6081  ?   ?  0.000000 7.608109 
1 1 1   10   35   16 o   67.631   7.4678   53.868   11.386   53.868   11.386   0.0000   0.0000   67.631   7.4678  ?   ?  0.000000 7.467824 
1 1 1   10   35   17 o  172.538   7.3868  347.536   29.150  347.536   29.150   0.0000   0.0000  172.538   7.3868  ?   ?  0.000000 7.386825 
1 1 1   10   35   18 o   90.242   13.912  101.206   27.856  101.206   27.856   0.0000   0.0000   90.242   13.912  ?   ?  0.000000 13.91182 
1 1 1   10   35   19 o   61.521   15.231   48.784   21.366   48.784   21.366   0.0000   0.0000   61.521   15.231  ?   ?  0.000000 15.23149 
1 1 1   10   35   20 o   58.965   8.3247   41.714   10.940   41.714   10.940   0.0000   0.0000   58.965   8.3247  ?   ?  0.000000 8.324711 
1 1 1   10   35   21 o   35.927   9.8804   15.948   8.3903   15.948   8.3903   0.0000   0.0000   35.927   9.8804  ?   ?  0.000000 9.880364 
1 1 1   10   35   22 o   98.705   6.9684  114.888   15.666  114.888   15.666   0.0000   0.0000   98.705   6.9684  ?   ?  0.000000 6.968363 
1 1 1   10   35   23 o   30.681   10.302   10.944   8.5496   10.944   8.5496   0.0000   0.0000   30.681   10.302  ?   ?  0.000000 10.30167 
1 1 1   10   35   24 o   42.247   8.3442   21.977   7.7944   21.977   7.7944   0.0000   0.0000   42.247   8.3442  ?   ?  0.000000 8.344166 
1 1 1   10   35   25 o   89.276   6.8498   94.683   13.912   94.683   13.912   0.0000   0.0000   89.276   6.8498  ?   ?  0.000000 6.849789 
1 1 1   10   36    0 o  141.965   6.9585  234.458   22.577  236.630   31.282  232.096   32.619  141.654   9.6914  140.061   10.229 1.592300 14.09131 
1 1 1   10   36    1 o  122.448   6.9335  174.506   19.383  174.553   26.951  174.454   27.898  121.573   9.7518  121.404   10.116 0.1693726 14.05087 
1 1 1   10   36    2 o  139.287   6.9077  225.583   21.988  230.057   30.363  220.650   31.884  139.777   9.5328  136.592   10.257 3.185669 14.00303 
1 1 1   10   36    3 o   34.188   12.996   10.347   14.068   10.347   14.068   0.0000   0.0000   34.188   12.996  ?   ?  0.000000 12.99616 
1 1 1   10   36    4 o  118.166   9.4885  164.583   25.487  164.583   25.487   0.0000   0.0000  118.166   9.4885  ?   ?  0.000000 9.488488 
1 1 1   10   36    5 o   23.516   10.255  -1.6372   10.403  -1.6372   10.403   0.0000   0.0000   23.516   10.255  ?   ?  0.000000 10.25483 
1 1 1   10   36    6 o   86.029   8.4392   87.093   16.430   87.093   16.430   0.0000   0.0000   86.029   8.4392  ?   ?  0.000000 8.439152 
1 1 1   10   36    7 o   32.406   12.125   9.7019   12.136   9.7019   12.136   0.0000   0.0000   32.406   12.125  ?   ?  0.000000 12.12490 
1 1 1   10   36    8 o  127.632   13.668  197.225   39.368  197.225   39.368   0.0000   0.0000  127.632   13.668  ?   ?  0.000000 13.66768 
1 1 1   10   36    9 o  105.051   14.065  134.746   33.021  134.746   33.021   0.0000   0.0000  105.051   14.065  ?   ?  0.000000 14.06463 
1 1 1   10   36   10 o  238.681   13.462  685.598   73.362  685.598   73.362   0.0000   0.0000  238.681   13.462  ?   ?  0.000000 13.46225 
1 1 1   10   36   11 o  170.097   7.7130  337.652   29.998  337.652   29.998   0.0000   0.0000  170.097   7.7130  ?   ?  0.000000 7.713010 
1 1 1   10   36   12 o   25.841   10.456   3.6709   9.6071   3.6709   9.6071   0.0000   0.0000   25.841   10.456  ?   ?  0.000000 10.45624 
1 1 1   10   36   13 o  151.137   7.5041  266.794   25.918  266.794   25.918   0.0000   0.0000  151.137   7.5041  ?   ?  0.000000 7.504099 
1 1 1   10   36   14 o  114.938   8.7750  155.900   22.946  155.900   22.946   0.0000   0.0000  114.938   8.7750  ?   ?  0.000000 8.775027 
1 1 1   10   36   15 o  121.421   8.7810  174.183   24.277  174.183   24.277   0.0000   0.0000  121.421   8.7810  ?   ?  0.000000 8.780982 
1 1 1   10   36   16 o   87.110   7.3510   89.267   14.543   89.267   14.543   0.0000   0.0000   87.110   7.3510  ?   ?  0.000000 7.350997 
1 1 1   10   36   17 o   95.748   7.2052  107.792   15.699  107.792   15.699   0.0000   0.0000   95.748   7.2052  ?   ?  0.000000 7.205240 
1 1 1   10   36   18 o   43.808   10.156   23.828   9.9999   23.828   9.9999   0.0000   0.0000   43.808   10.156  ?   ?  0.000000 10.15564 
1 1 1   10   36   19 o   15.881   7.8685 -24.3263   10.762 -24.3263   10.762   0.0000   0.0000   15.881   7.8685  ?   ?  0.000000 7.868518 
1 1 1   10   36   20 o   59.153   9.2376   42.712   12.117   42.712   12.117   0.0000   0.0000   59.153   9.2376  ?   ?  0.000000 9.237621 
1 1 1   10   36   21 o  110.752   6.9161  144.860   17.472  144.860   17.472   0.0000   0.0000  110.752   6.9161  ?   ?  0.000000 6.916078 
1 1 1   10   36   22 o   97.873   7.0135  113.621   15.632  113.621   15.632   0.0000   0.0000   97.873   7.0135  ?   ?  0.000000 7.013549 
1 1 1   10   36   23 o   65.691   9.1918   53.046   13.464   53.046   13.464   0.0000   0.0000   65.691   9.1918  ?   ?  0.000000 9.191829 
1 1 1   10   36   24 o   15.981   7.1709  -2.1806   5.4525  -2.1806   5.4525   0.0000   0.0000   15.981   7.1709  ?   ?  0.000000 7.170887 
1 1 1   10   36   25 o   52.755   10.418   35.543   12.153   35.543   12.153   0.0000   0.0000   52.755   10.418  ?   ?  0.000000 10.41831 
1 1 1   10   36   26 o   76.959   11.640   76.860   19.895   76.860   19.895   0.0000   0.0000   76.959   11.640  ?   ?  0.000000 11.63993 
1 1 1   10   37    0 o   34.435   11.033   13.888   9.8545   10.347   14.843   16.680   13.178   34.538   13.294   38.082   12.790 -3.543163 18.44769 
1 1 1   10   37    1 o  131.846   7.0117  202.756   21.117  198.402   28.924  207.725   30.901  129.350   9.8277  132.165   10.280 -2.815338 14.22169 
1 1 1   10   37    2 o  172.592   7.1112  347.138   28.076  350.763   38.643  343.086   40.860  172.216   9.8288  169.924   10.541 2.292145 14.41253 
1 1 1   10   37    3 o  126.214   9.6056  188.554   27.584  188.554   27.584   0.0000   0.0000  126.214   9.6056  ?   ?  0.000000 9.605650 
1 1 1   10   37    4 o   66.552   12.663   54.697   18.614   54.697   18.614   0.0000   0.0000   66.552   12.663  ?   ?  0.000000 12.66339 
1 1 1   10   37    5 o   55.982   10.905   38.343   13.492   38.343   13.492   0.0000   0.0000   55.982   10.905  ?   ?  0.000000 10.90531 
1 1 1   10   37    6 o   72.853   9.1243   63.244   14.905   63.244   14.905   0.0000   0.0000   72.853   9.1243  ?   ?  0.000000 9.124334 
1 1 1   10   37    7 o   30.528   14.062 -14.6011   22.756 -14.6011   22.756   0.0000   0.0000   30.528   14.062  ?   ?  0.000000 14.06233 
1 1 1   10   37    8 o   95.178   10.017  108.115   21.529  108.115   21.529   0.0000   0.0000   95.178   10.017  ?   ?  0.000000 10.01720 
1 1 1   10   37    9 o   53.789   17.733   35.972   25.359   35.972   25.359   0.0000   0.0000   53.789   17.733  ?   ?  0.000000 17.73337 
1 1 1   10   37   10 o   77.390   15.483   76.109   26.508   76.109   26.508   0.0000   0.0000   77.390   15.483  ?   ?  0.000000 15.48250 
1 1 1   10   37   11 o  114.439   7.6269  153.712   19.895  153.712   19.895   0.0000   0.0000  114.439   7.6269  ?   ?  0.000000 7.626887 
1 1 1   10   37   12 o  112.480   7.3520  148.410   18.854  148.410   18.854   0.0000   0.0000  112.480   7.3520  ?   ?  0.000000 7.351972 
1 1 1   10   37   13 o  151.211   7.4872  268.248   25.873  268.248   25.873   0.0000   0.0000  151.211   7.4872  ?   ?  0.000000 7.487154 
1 1 1   10   37   14 o  115.315   7.4218  156.408   19.516  156.408   19.516   0.0000   0.0000  115.315   7.4218  ?   ?  0.000000 7.421824 
1 1 1   10   37   15 o   55.826   11.239   38.833   13.885   38.833   13.885   0.0000   0.0000   55.826   11.239  ?   ?  0.000000 11.23874 
1 1 1   10   37   16 o   20.615   9.0943  -1.9418   8.3974  -1.9418   8.3974   0.0000   0.0000   20.615   9.0943  ?   ?  0.000000 9.094321 
1 1 1   10   37   17 o   58.184   8.9961   41.210   11.613   41.210   11.613   0.0000   0.0000   58.184   8.9961  ?   ?  0.000000 8.996080 
1 1 1   10   37   18 o   71.924   8.3220   62.234   13.469   62.234   13.469   0.0000   0.0000   71.924   8.3220  ?   ?  0.000000 8.321964 
1 1 1   10   37   19 o   27.394   10.646   6.4240   9.5860   6.4240   9.5860   0.0000   0.0000   27.394   10.646  ?   ?  0.000000 10.64606 
1 1 1   10   37   21 o   61.096   8.0233   45.306   10.966   45.306   10.966   0.0000   0.0000   61.096   8.0233  ?   ?  0.000000 8.023314 
1 1 1   10   37   22 o  129.154   7.1401  198.908   21.058  198.908   21.058   0.0000   0.0000  129.154   7.1401  ?   ?  0.000000 7.140147 
1 1 1   10   37   23 o   67.898   8.9828   56.976   13.639   56.976   13.639   0.0000   0.0000   67.898   8.9828  ?   ?  0.000000 8.982761 
1 1 1   10   37   24 o   61.894   7.8809   46.871   10.929   46.871   10.929   0.0000   0.0000   61.894   7.8809  ?   ?  0.000000 7.880924 
1 1 1   10   37   25 o   42.415   8.7999   22.791   8.2757   22.791   8.2757   0.0000   0.0000   42.415   8.7999  ?   ?  0.000000 8.799881 
1 1 1   10   38    0 o   82.701   7.6908   80.837   14.414   93.918   20.560   68.196   20.212   88.165   10.371   74.158   12.322 14.00718 16.10524 
1 1 1   10   38    1 o  199.984   7.4864  468.821   34.261  494.026   47.033  440.327   50.008  203.453   10.116  190.970   11.476 12.48337 15.29794 
1 1 1   10   38    2 o   78.583   11.996   76.001   20.927   76.001   20.927   0.0000   0.0000   78.583   11.996  ?   ?  0.000000 11.99602 
1 1 1   10   38    3 o  112.029   9.6814  149.861   24.620  149.861   24.620   0.0000   0.0000  112.029   9.6814  ?   ?  0.000000 9.681418 
1 1 1   10   38    4 o   64.906   12.879   52.770   18.487   52.770   18.487   0.0000   0.0000   64.906   12.879  ?   ?  0.000000 12.87939 
1 1 1   10   38    5 o   71.246   11.949   62.654   18.825   62.654   18.825   0.0000   0.0000   71.246   11.949  ?   ?  0.000000 11.94868 
1 1 1   10   38    6 o   25.086   10.712   0.5258   10.892   0.5258   10.892   0.0000   0.0000   25.086   10.712  ?   ?  0.000000 10.71156 
1 1 1   10   38    7 o  110.089   9.3854  144.544   23.461  144.544   23.461   0.0000   0.0000  110.089   9.3854  ?   ?  0.000000 9.385448 
1 1 1   10   38    8 o   43.893   17.151   18.349   24.986   18.349   24.986   0.0000   0.0000   43.893   17.151  ?   ?  0.000000 17.15059 
1 1 1   10   38    9 o   70.926   9.2535   60.552   14.687   60.552   14.687   0.0000   0.0000   70.926   9.2535  ?   ?  0.000000 9.253452 
1 1 1   10   38   10 f   32.918   14.101   2.0561   18.988   2.0561   18.988   0.0000   0.0000   32.918   14.101  ?   ?  0.000000 14.10148 
1 1 1   10   38   11 o   66.371   17.167   59.062   26.315   59.062   26.315   0.0000   0.0000   66.371   17.167  ?   ?  0.000000 17.16733 
1 1 1   10   38   12 o   18.447   8.3675  -4.0355   7.6606  -4.0355   7.6606   0.0000   0.0000   18.447   8.3675  ?   ?  0.000000 8.367483 
1 1 1   10   38   13 o  137.120   7.3888  221.904   23.140  221.904   23.140   0.0000   0.0000  137.120   7.3888  ?   ?  0.000000 7.388818 
1 1 1   10   38   14 o   69.256   8.5295   57.825   13.256   57.825   13.256   0.0000   0.0000   69.256   8.5295  ?   ?  0.000000 8.529499 
1 1 1   10   38   15 o   42.562   11.011   22.965   10.824   22.965   10.824   0.0000   0.0000   42.562   11.011  ?   ?  0.000000 11.01064 
1 1 1   10   38   16 o   45.782   12.838   27.195   14.015   27.195   14.015   0.0000   0.0000   45.782   12.838  ?   ?  0.000000 12.83763 
1 1 1   10   38   17 o   24.722   10.364   2.2642   9.8910   2.2642   9.8910   0.0000   0.0000   24.722   10.364  ?   ?  0.000000 10.36415 
1 1 1   10   38   18 o   66.279   8.8814   53.797   13.155   53.797   13.155   0.0000   0.0000   66.279   8.8814  ?   ?  0.000000 8.881389 
1 1 1   10   38   19 o   29.612   10.644   9.7130   9.2054   9.7130   9.2054   0.0000   0.0000   29.612   10.644  ?   ?  0.000000 10.64394 
1 1 1   10   38   20 o   69.466   15.140   66.682   23.428   66.682   23.428   0.0000   0.0000   69.466   15.140  ?   ?  0.000000 15.14017 
1 1 1   10   38   21 o   48.340   9.3542   29.487   9.9914   29.487   9.9914   0.0000   0.0000   48.340   9.3542  ?   ?  0.000000 9.354230 
1 1 1   10   38   22 o   14.256   6.7629  -6.7166   5.9472  -6.7166   5.9472   0.0000   0.0000   14.256   6.7629  ?   ?  0.000000 6.762936 
1 1 1   10   38   23 o   49.174   8.8245   30.482   9.5822   30.482   9.5822   0.0000   0.0000   49.174   8.8245  ?   ?  0.000000 8.824530 
1 1 1   10   38   24 o   25.644   10.294   5.3239   9.2314   5.3239   9.2314   0.0000   0.0000   25.644   10.294  ?   ?  0.000000 10.29438 
1 1 1   10   38   25 o   26.688   9.9050   7.7881   8.0669   7.7881   8.0669   0.0000   0.0000   26.688   9.9050  ?   ?  0.000000 9.904955 
1 1 1   10   38   26 o   29.503   11.303   9.5441   10.693   9.5441   10.693   0.0000   0.0000   29.503   11.303  ?   ?  0.000000 11.30261 
1 1 1   10   39    0 o  114.719   10.286  159.968   26.764   0.0000   0.0000  159.968   26.764  ?   ?   114.719   10.286 0.000000 10.28585 
1 1 1   10   39    1 o   46.660   10.109   27.118   10.500   29.659   15.358   24.889   14.388   47.976   13.434   44.226   13.194 3.750153 18.82962 
1 1 1   10   39    2 o   55.010   9.1381   36.935   11.120   42.377   16.065   31.929   15.407   57.684   12.509   49.783   13.263 7.901867 18.23136 
1 1 1   10   39    3 o   81.604   10.553   81.538   19.280   81.538   19.280   0.0000   0.0000   81.604   10.553  ?   ?  0.000000 10.55280 
1 1 1   10   39    4 f   96.109   9.7967  111.766   21.283  111.766   21.283   0.0000   0.0000   96.109   9.7967  ?   ?  0.000000 9.796652 
1 1 1   10   39    5 o   17.817   8.6287 -16.9507   10.861 -16.9507   10.861   0.0000   0.0000   17.817   8.6287  ?   ?  0.000000 8.628681 
1 1 1   10   39    6 o   76.408   10.374   71.520   17.703   71.520   17.703   0.0000   0.0000   76.408   10.374  ?   ?  0.000000 10.37447 
1 1 1   10   39    7 o   48.082   17.742   27.888   25.816   27.888   25.816   0.0000   0.0000   48.082   17.742  ?   ?  0.000000 17.74190 
1 1 1   10   39    8 o   46.224   10.520   26.810   10.896   26.810   10.896   0.0000   0.0000   46.224   10.520  ?   ?  0.000000 10.51966 
1 1 1   10   39    9 o   71.553   8.6023   61.756   13.828   61.756   13.828   0.0000   0.0000   71.553   8.6023  ?   ?  0.000000 8.602255 
1 1 1   10   39   10 o   31.436   10.756   11.380   9.3233   11.380   9.3233   0.0000   0.0000   31.436   10.756  ?   ?  0.000000 10.75587 
1 1 1   10   39   11 o   39.303   15.319   15.583   19.893   15.583   19.893   0.0000   0.0000   39.303   15.319  ?   ?  0.000000 15.31864 
1 1 1   10   39   12 o   41.481   16.356   17.646   22.903   17.646   22.903   0.0000   0.0000   41.481   16.356  ?   ?  0.000000 16.35640 
1 1 1   10   39   13 o   68.975   10.524   59.323   16.115   59.323   16.115   0.0000   0.0000   68.975   10.524  ?   ?  0.000000 10.52441 
1 1 1   10   39   14 o   37.497   10.938   17.826   9.9811   17.826   9.9811   0.0000   0.0000   37.497   10.938  ?   ?  0.000000 10.93839 
1 1 1   10   39   15 o  104.270   7.8369  130.557   18.596  130.557   18.596   0.0000   0.0000  104.270   7.8369  ?   ?  0.000000 7.836896 
1 1 1   10   39   16 o   74.980   10.666   70.821   17.817   70.821   17.817   0.0000   0.0000   74.980   10.666  ?   ?  0.000000 10.66622 
1 1 1   10   39   17 o   70.383   10.641   62.730   16.633   62.730   16.633   0.0000   0.0000   70.383   10.641  ?   ?  0.000000 10.64069 
1 1 1   10   39   18 o   38.229   11.740   18.998   11.276   18.998   11.276   0.0000   0.0000   38.229   11.740  ?   ?  0.000000 11.73984 
1 1 1   10   39   19 o   56.362   8.9104   39.648   11.131   39.648   11.131   0.0000   0.0000   56.362   8.9104  ?   ?  0.000000 8.910379 
1 1 1   10   39   20 o   26.156   10.300   6.0007   9.0711   6.0007   9.0711   0.0000   0.0000   26.156   10.300  ?   ?  0.000000 10.29987 
1 1 1   10   39   21 o   32.269   13.046   9.7487   14.941   9.7487   14.941   0.0000   0.0000   32.269   13.046  ?   ?  0.000000 13.04614 
1 1 1   10   39   22 f   77.022   7.4588   72.550   13.005   72.550   13.005   0.0000   0.0000   77.022   7.4588  ?   ?  0.000000 7.458827 
1 1 1   10   39   23 o   19.950   8.7300  -0.4196   7.5961  -0.4196   7.5961   0.0000   0.0000   19.950   8.7300  ?   ?  0.000000 8.730011 
1 1 1   10   39   24 o   55.377   11.219   41.368   13.754   41.368   13.754   0.0000   0.0000   55.377   11.219  ?   ?  0.000000 11.21939 
1 1 1   10   39   25 o   10.910   5.3551  -8.8395   4.6003  -8.8395   4.6003   0.0000   0.0000   10.910   5.3551  ?   ?  0.000000 5.355053 
1 1 1   10   40    0 o   85.101   7.3955   86.611   14.285   87.296   20.033   85.902   20.375   83.617   10.695   82.740   11.015 0.8776474 15.35333 
1 1 1   10   40    1 o   33.102   12.184   11.947   12.163   0.0000   0.0000   11.947   12.163  ?   ?    33.102   12.184 0.000000 12.18449 
1 1 1   10   40    2 o   55.049   9.2844   37.490   11.300   60.830   16.241   15.587   15.733   69.819   10.470   37.248   13.831 32.57116 17.34677 
1 1 1   10   40    3 o  135.451   9.5223  223.398   29.380  223.398   29.380   0.0000   0.0000  135.451   9.5223  ?   ?  0.000000 9.522321 
1 1 1   10   40    4 o   87.934   10.178   95.474   20.139   95.474   20.139   0.0000   0.0000   87.934   10.178  ?   ?  0.000000 10.17807 
1 1 1   10   40    5 o   84.327   9.4958   87.098   18.038   87.098   18.038   0.0000   0.0000   84.327   9.4958  ?   ?  0.000000 9.495824 
1 1 1   10   40    6 o   34.841   11.637   14.744   10.911   14.744   10.911   0.0000   0.0000   34.841   11.637  ?   ?  0.000000 11.63663 
1 1 1   10   40    7 o   30.841   11.633   9.6131   11.220   9.6131   11.220   0.0000   0.0000   30.841   11.633  ?   ?  0.000000 11.63322 
1 1 1   10   40    8 o   75.839   8.1525   69.519   13.951   69.519   13.951   0.0000   0.0000   75.839   8.1525  ?   ?  0.000000 8.152538 
1 1 1   10   40    9 o   26.649   10.518   5.7454   9.4788   5.7454   9.4788   0.0000   0.0000   26.649   10.518  ?   ?  0.000000 10.51797 
1 1 1   10   40   10 o   33.456   10.754   13.794   9.3567   13.794   9.3567   0.0000   0.0000   33.456   10.754  ?   ?  0.000000 10.75383 
1 1 1   10   40   11 o   51.253   10.079   33.223   11.420   33.223   11.420   0.0000   0.0000   51.253   10.079  ?   ?  0.000000 10.07873 
1 1 1   10   40   12 o   40.074   16.575   14.692   24.809   14.692   24.809   0.0000   0.0000   40.074   16.575  ?   ?  0.000000 16.57499 
1 1 1   10   40   13 o   95.145   8.1567  109.844   17.620  109.844   17.620   0.0000   0.0000   95.145   8.1567  ?   ?  0.000000 8.156724 
1 1 1   10   40   14 o   78.905   8.9357   76.755   15.879   76.755   15.879   0.0000   0.0000   78.905   8.9357  ?   ?  0.000000 8.935715 
1 1 1   10   40   15 o   43.322   12.027   24.993   12.367   24.993   12.367   0.0000   0.0000   43.322   12.027  ?   ?  0.000000 12.02723 
1 1 1   10   40   16 o   48.678   11.509   31.375   12.640   31.375   12.640   0.0000   0.0000   48.678   11.509  ?   ?  0.000000 11.50928 
1 1 1   10   40   17 o   20.268   9.3962  -6.9393   10.402  -6.9393   10.402   0.0000   0.0000   20.268   9.3962  ?   ?  0.000000 9.396216 
1 1 1   10   40   18 f   48.991   10.592   31.476   11.549   31.476   11.549   0.0000   0.0000   48.991   10.592  ?   ?  0.000000 10.59179 
1 1 1   10   40   19 o   33.794   10.616   14.850   9.1625   14.850   9.1625   0.0000   0.0000   33.794   10.616  ?   ?  0.000000 10.61602 
1 1 1   10   40   20 o   36.744   10.409   17.914   9.1650   17.914   9.1650   0.0000   0.0000   36.744   10.409  ?   ?  0.000000 10.40897 
1 1 1   10   40   21 o   66.025   16.150   67.227   24.240   67.227   24.240   0.0000   0.0000   66.025   16.150  ?   ?  0.000000 16.15040 
1 1 1   10   40   22 o   14.789   6.9538  -5.5974   6.0339  -5.5974   6.0339   0.0000   0.0000   14.789   6.9538  ?   ?  0.000000 6.953787 
1 1 1   10   40   23 o   25.499   10.062   6.1724   8.6721   6.1724   8.6721   0.0000   0.0000   25.499   10.062  ?   ?  0.000000 10.06159 
1 1 1   10   40   24 f   41.376   11.704   24.025   11.596   24.025   11.596   0.0000   0.0000   41.376   11.704  ?   ?  0.000000 11.70375 
1 1 1   10   41    0 o   70.116   7.7440   59.794   12.240   59.707   16.227   59.909   18.645   68.364   10.705   67.244   12.557 1.120636 16.50043 
1 1 1   10   41    1 o  143.670   6.9399  246.511   22.789  252.475   30.672  239.161   34.051  143.031   9.4064  137.558   10.887 5.472885 14.38746 
1 1 1   10   41    3 o   36.198   12.611   16.236   12.838   16.236   12.838   0.0000   0.0000   36.198   12.611  ?   ?  0.000000 12.61064 
1 1 1   10   41    5 o   49.064   11.399   31.499   12.576   31.499   12.576   0.0000   0.0000   49.064   11.399  ?   ?  0.000000 11.39921 
1 1 1   10   41    6 o   25.213   10.420   3.5708   9.7938   3.5708   9.7938   0.0000   0.0000   25.213   10.420  ?   ?  0.000000 10.41996 
1 1 1   10   41    7 o   99.591   7.9434  120.241   17.985  120.241   17.985   0.0000   0.0000   99.591   7.9434  ?   ?  0.000000 7.943432 
1 1 1   10   41    8 o   27.992   10.635   7.8577   9.4171   7.8577   9.4171   0.0000   0.0000   27.992   10.635  ?   ?  0.000000 10.63488 
1 1 1   10   41    9 o   47.159   10.524   28.810   11.088   28.810   11.088   0.0000   0.0000   47.159   10.524  ?   ?  0.000000 10.52372 
1 1 1   10   41   10 o   47.795   10.703   29.725   11.434   29.725   11.434   0.0000   0.0000   47.795   10.703  ?   ?  0.000000 10.70260 
1 1 1   10   41   11 o   23.362   9.9011   1.7940   9.1863   1.7940   9.1863   0.0000   0.0000   23.362   9.9011  ?   ?  0.000000 9.901107 
1 1 1   10   41   12 o   24.397   10.605   0.4312   11.049   0.4312   11.049   0.0000   0.0000   24.397   10.605  ?   ?  0.000000 10.60465 
1 1 1   10   41   13 o   70.599   18.611   78.738   30.543   78.738   30.543   0.0000   0.0000   70.599   18.611  ?   ?  0.000000 18.61100 
1 1 1   10   41   14 o   28.180   11.171   7.2376   10.736   7.2376   10.736   0.0000   0.0000   28.180   11.171  ?   ?  0.000000 11.17114 
1 1 1   10   41   15 o   37.615   12.178   18.924   11.984   18.924   11.984   0.0000   0.0000   37.615   12.178  ?   ?  0.000000 12.17757 
1 1 1   10   41   16 o   94.799   7.8946  110.630   17.001  110.630   17.001   0.0000   0.0000   94.799   7.8946  ?   ?  0.000000 7.894572 
1 1 1   10   41   17 o   28.831   10.605   9.6031   9.2118   9.6031   9.2118   0.0000   0.0000   28.831   10.605  ?   ?  0.000000 10.60516 
1 1 1   10   41   18 o   41.306   11.945   23.701   11.949   23.701   11.949   0.0000   0.0000   41.306   11.945  ?   ?  0.000000 11.94461 
1 1 1   10   41   19 o   26.211   10.162   6.9912   8.7172   6.9912   8.7172   0.0000   0.0000   26.211   10.162  ?   ?  0.000000 10.16168 
1 1 1   10   41   20 o   19.354   8.5293  -0.7031   7.3686  -0.7031   7.3686   0.0000   0.0000   19.354   8.5293  ?   ?  0.000000 8.529310 
1 1 1   10   41   21 o   21.828   9.1620   2.4422   7.7439   2.4422   7.7439   0.0000   0.0000   21.828   9.1620  ?   ?  0.000000 9.161966 
1 1 1   10   41   22 o   17.238   8.3864 -15.5298   10.571 -15.5298   10.571   0.0000   0.0000   17.238   8.3864  ?   ?  0.000000 8.386403 
1 1 1   10   41   23 o   35.273   10.847   17.183   9.6225   17.183   9.6225   0.0000   0.0000   35.273   10.847  ?   ?  0.000000 10.84725 
1 1 1   10   42    0 f   41.008   10.156   22.136   9.4974  -2.4547   15.642   36.496   11.953   26.857   12.091   52.904   10.226 -26.04635 15.83501 
1 1 1   10   42    1 o   60.435   11.149   48.247   14.877   48.247   14.877   0.0000   0.0000   60.435   11.149  ?   ?  0.000000 11.14873 
1 1 1   10   42    2 o   34.133   9.8054   15.112   8.0773   7.4470   11.131   23.636   11.739   28.526   11.353   41.782   11.761 -13.25642 16.34691 
1 1 1   10   42    5 o   40.884   10.774   22.167   10.238   22.167   10.238   0.0000   0.0000   40.884   10.774  ?   ?  0.000000 10.77391 
1 1 1   10   42    6 o   72.032   8.5053   64.523   13.774   64.523   13.774   0.0000   0.0000   72.032   8.5053  ?   ?  0.000000 8.505279 
1 1 1   10   42    7 o   46.979   10.498   29.033   11.021   29.033   11.021   0.0000   0.0000   46.979   10.498  ?   ?  0.000000 10.49797 
1 1 1   10   42    8 o   22.356   9.5358   1.4013   8.6155   1.4013   8.6155   0.0000   0.0000   22.356   9.5358  ?   ?  0.000000 9.535820 
1 1 1   10   42    9 o   28.656   11.508   7.3122   11.541   7.3122   11.541   0.0000   0.0000   28.656   11.508  ?   ?  0.000000 11.50805 
1 1 1   10   42   10 o   38.789   12.550   20.474   12.729   20.474   12.729   0.0000   0.0000   38.789   12.550  ?   ?  0.000000 12.54976 
1 1 1   10   42   11 f   19.970   9.3849  -8.9859   10.964  -8.9859   10.964   0.0000   0.0000   19.970   9.3849  ?   ?  0.000000 9.384929 
1 1 1   10   42   12 o   62.026   10.797   50.818   14.795   50.818   14.795   0.0000   0.0000   62.026   10.797  ?   ?  0.000000 10.79671 
1 1 1   10   42   13 o   27.629   11.399   5.8834   11.693   5.8834   11.693   0.0000   0.0000   27.629   11.399  ?   ?  0.000000 11.39886 
1 1 1   10   42   14 o   42.758   16.651   27.380   23.487   27.380   23.487   0.0000   0.0000   42.758   16.651  ?   ?  0.000000 16.65086 
1 1 1   10   42   15 o   26.095   10.930   4.4321   10.986   4.4321   10.986   0.0000   0.0000   26.095   10.930  ?   ?  0.000000 10.93008 
1 1 1   10   42   16 o   42.027   11.070   24.353   10.812   24.353   10.812   0.0000   0.0000   42.027   11.070  ?   ?  0.000000 11.07026 
1 1 1   10   42   17 o   56.563   9.4907   41.901   11.871   41.901   11.871   0.0000   0.0000   56.563   9.4907  ?   ?  0.000000 9.490701 
1 1 1   10   42   18 o   29.571   10.532   11.044   8.9920   11.044   8.9920   0.0000   0.0000   29.571   10.532  ?   ?  0.000000 10.53242 
1 1 1   10   42   19 o   30.535   11.224   11.784   10.314   11.784   10.314   0.0000   0.0000   30.535   11.224  ?   ?  0.000000 11.22357 
1 1 1   10   42   20 f   23.095   9.3966   4.2305   7.8080   4.2305   7.8080   0.0000   0.0000   23.095   9.3966  ?   ?  0.000000 9.396571 
1 1 1   10   42   21 o   14.218   6.8667  -9.3367   6.7588  -9.3367   6.7588   0.0000   0.0000   14.218   6.8667  ?   ?  0.000000 6.866717 
1 1 1   10   42   22 o   43.781   15.455   32.323   19.324   32.323   19.324   0.0000   0.0000   43.781   15.455  ?   ?  0.000000 15.45478 
1 1 1   10   43    0 o   33.929   13.359   13.978   15.257   13.978   15.257   0.0000   0.0000   33.929   13.359  ?   ?  0.000000 13.35855 
1 1 1   10   43    1 o   22.872   9.3093   3.8557   7.6669 -13.3933   13.772   11.602   9.2292   21.227   10.133   30.353   10.684 -9.125431 14.72444 
1 1 1   10   43    2 o   61.527   12.018   52.303   16.343   0.0000   0.0000   52.303   16.343  ?   ?    61.527   12.018 0.000000 12.01804 
1 1 1   10   43    3 o   27.825   11.329   6.7799   11.358   6.7799   11.358   0.0000   0.0000   27.825   11.329  ?   ?  0.000000 11.32867 
1 1 1   10   43    5 f   42.243   17.393   25.889   27.152   25.889   27.152   0.0000   0.0000   42.243   17.393  ?   ?  0.000000 17.39297 
1 1 1   10   43    6 o   22.907   9.5476   3.0025   8.3212   3.0025   8.3212   0.0000   0.0000   22.907   9.5476  ?   ?  0.000000 9.547565 
1 1 1   10   43    7 o   29.659   10.965   10.474   9.8688   10.474   9.8688   0.0000   0.0000   29.659   10.965  ?   ?  0.000000 10.96507 
1 1 1   10   43    8 f   22.523   9.9995  -0.9230   10.311  -0.9230   10.311   0.0000   0.0000   22.523   9.9995  ?   ?  0.000000 9.999487 
1 1 1   10   43    9 o   23.889   10.415   1.0215   10.723   1.0215   10.723   0.0000   0.0000   23.889   10.415  ?   ?  0.000000 10.41460 
1 1 1   10   43   10 o   36.261   13.387   17.977   14.702   17.977   14.702   0.0000   0.0000   36.261   13.387  ?   ?  0.000000 13.38745 
1 1 1   10   43   11 o   19.672   9.2645  -8.6047   10.786  -8.6047   10.786   0.0000   0.0000   19.672   9.2645  ?   ?  0.000000 9.264476 
1 1 1   10   43   12 o   51.664   11.765   37.462   13.620   37.462   13.620   0.0000   0.0000   51.664   11.765  ?   ?  0.000000 11.76457 
1 1 1   10   43   13 o   37.886   12.262   20.526   12.152   20.526   12.152   0.0000   0.0000   37.886   12.262  ?   ?  0.000000 12.26200 
1 1 1   10   43   14 o   43.694   12.300   27.773   12.840   27.773   12.840   0.0000   0.0000   43.694   12.300  ?   ?  0.000000 12.30045 
1 1 1   10   43   15 o   45.438   17.559   37.237   25.967   37.237   25.967   0.0000   0.0000   45.438   17.559  ?   ?  0.000000 17.55928 
1 1 1   10   43   16 o   24.464   10.092   4.6874   9.1651   4.6874   9.1651   0.0000   0.0000   24.464   10.092  ?   ?  0.000000 10.09212 
1 1 1   10   43   17 o   23.326   9.8549   3.1437   9.0534   3.1437   9.0534   0.0000   0.0000   23.326   9.8549  ?   ?  0.000000 9.854917 
1 1 1   10   43   18 o   19.022   8.7157  -3.6542   8.5823  -3.6542   8.5823   0.0000   0.0000   19.022   8.7157  ?   ?  0.000000 8.715665 
1 1 1   10   43   19 o   33.704   11.334   16.015   10.348   16.015   10.348   0.0000   0.0000   33.704   11.334  ?   ?  0.000000 11.33357 
1 1 1   10   43   20 o   42.088   10.767   25.223   10.429   25.223   10.429   0.0000   0.0000   42.088   10.767  ?   ?  0.000000 10.76657 
1 1 1   10   43   21 o   41.315   11.342   25.139   11.067   25.139   11.067   0.0000   0.0000   41.315   11.342  ?   ?  0.000000 11.34170 
1 1 1   10   44    0 o   68.778   13.954   72.301   21.248   72.301   21.248   0.0000   0.0000   68.778   13.954  ?   ?  0.000000 13.95394 
1 1 1   10   44    2 o   37.013   10.448   19.063   9.2509   12.367   14.559   23.597   11.981   32.013   12.901   40.167   12.053 -8.153656 17.65552 
1 1 1   10   44    3 o   55.866   14.442   48.979   18.631   48.979   18.631   0.0000   0.0000   55.866   14.442  ?   ?  0.000000 14.44226 
1 1 1   10   44    4 o   37.207   12.397   20.137   12.384   20.137   12.384   0.0000   0.0000   37.207   12.397  ?   ?  0.000000 12.39653 
1 1 1   10   44    5 o   27.216   13.030 -14.7414   23.139 -14.7414   23.139   0.0000   0.0000   27.216   13.030  ?   ?  0.000000 13.02971 
1 1 1   10   44    6 o   21.954   10.906 -37.2753   21.194 -37.2753   21.194   0.0000   0.0000   21.954   10.906  ?   ?  0.000000 10.90596 
1 1 1   10   44    7 o   24.129   10.551   1.5382   11.080   1.5382   11.080   0.0000   0.0000   24.129   10.551  ?   ?  0.000000 10.55130 
1 1 1   10   44    8 o   33.449   12.574   15.192   13.083   15.192   13.083   0.0000   0.0000   33.449   12.574  ?   ?  0.000000 12.57351 
1 1 1   10   44    9 o   35.463   12.550   18.094   12.748   18.094   12.748   0.0000   0.0000   35.463   12.550  ?   ?  0.000000 12.54952 
1 1 1   10   44   10 o   28.025   11.606   7.3908   12.185   7.3908   12.185   0.0000   0.0000   28.025   11.606  ?   ?  0.000000 11.60622 
1 1 1   10   44   11 o   32.988   12.819   14.522   13.897   14.522   13.897   0.0000   0.0000   32.988   12.819  ?   ?  0.000000 12.81880 
1 1 1   10   44   12 o   32.024   12.098   13.715   12.145   13.715   12.145   0.0000   0.0000   32.024   12.098  ?   ?  0.000000 12.09782 
1 1 1   10   44   13 o   21.901   9.9315  -2.2156   10.783  -2.2156   10.783   0.0000   0.0000   21.901   9.9315  ?   ?  0.000000 9.931526 
1 1 1   10   44   14 o   15.951   7.7367 -12.2393   8.8177 -12.2393   8.8177   0.0000   0.0000   15.951   7.7367  ?   ?  0.000000 7.736701 
1 1 1   10   44   15 o   27.697   13.036  -6.6882   21.299  -6.6882   21.299   0.0000   0.0000   27.697   13.036  ?   ?  0.000000 13.03614 
1 1 1   10   44   16 o   38.114   16.021   23.332   23.735   23.332   23.735   0.0000   0.0000   38.114   16.021  ?   ?  0.000000 16.02130 
1 1 1   10   44   17 o   17.257   8.0661  -5.4223   7.9165  -5.4223   7.9165   0.0000   0.0000   17.257   8.0661  ?   ?  0.000000 8.066127 
1 1 1   10   44   18 o   23.491   9.8818   4.0378   9.0398   4.0378   9.0398   0.0000   0.0000   23.491   9.8818  ?   ?  0.000000 9.881826 
1 1 1   10   44   19 o   20.496   9.1520  -0.4516   8.7649  -0.4516   8.7649   0.0000   0.0000   20.496   9.1520  ?   ?  0.000000 9.152029 
1 1 1   10   44   20 o   42.216   12.011   27.619   12.177   27.619   12.177   0.0000   0.0000   42.216   12.011  ?   ?  0.000000 12.01123 
1 1 1   10   45    0 o   22.028   9.7812   0.4956   9.8685   0.0000   0.0000   0.4956   9.8685  ?   ?    22.028   9.7812 0.000000 9.781174 
1 1 1   10   45    1 o   19.947   8.7584   0.4255   7.7036 -14.7141   14.962   5.8867   8.9863   21.107   10.199   24.660   10.063 -3.553858 14.32769 
1 1 1   10   45    2 o   34.974   13.358   18.824   14.907   18.824   14.907   0.0000   0.0000   34.974   13.358  ?   ?  0.000000 13.35811 
1 1 1   10   45    3 o   54.153   14.655   49.144   18.632   49.144   18.632   0.0000   0.0000   54.153   14.655  ?   ?  0.000000 14.65467 
1 1 1   10   45    4 f   28.079   11.778   7.8685   12.785   7.8685   12.785   0.0000   0.0000   28.079   11.778  ?   ?  0.000000 11.77786 
1 1 1   10   45    5 o   22.998   9.9483   2.3959   9.6286   2.3959   9.6286   0.0000   0.0000   22.998   9.9483  ?   ?  0.000000 9.948346 
1 1 1   10   45    6 o   34.634   15.624   13.873   26.278   13.873   26.278   0.0000   0.0000   34.634   15.624  ?   ?  0.000000 15.62397 
1 1 1   10   45    7 o   59.179   19.892   78.821   31.877   78.821   31.877   0.0000   0.0000   59.179   19.892  ?   ?  0.000000 19.89201 
1 1 1   10   45    8 o   42.825   12.672   28.533   13.314   28.533   13.314   0.0000   0.0000   42.825   12.672  ?   ?  0.000000 12.67167 
1 1 1   10   45    9 o   27.841   11.342   8.4982   11.394   8.4982   11.394   0.0000   0.0000   27.841   11.342  ?   ?  0.000000 11.34239 
1 1 1   10   45   10 o   14.564   7.2667 -22.3236   9.8466 -22.3236   9.8466   0.0000   0.0000   14.564   7.2667  ?   ?  0.000000 7.266674 
1 1 1   10   45   11 o   47.490   12.205   34.096   13.359   34.096   13.359   0.0000   0.0000   47.490   12.205  ?   ?  0.000000 12.20481 
1 1 1   10   45   12 o   26.315   11.085   6.0034   11.401   6.0034   11.401   0.0000   0.0000   26.315   11.085  ?   ?  0.000000 11.08527 
1 1 1   10   45   13 o   34.669   11.706   17.876   11.038   17.876   11.038   0.0000   0.0000   34.669   11.706  ?   ?  0.000000 11.70564 
1 1 1   10   45   14 o   27.025   10.954   8.0879   10.565   8.0879   10.565   0.0000   0.0000   27.025   10.954  ?   ?  0.000000 10.95431 
1 1 1   10   45   15 o   22.596   9.6923   2.9097   8.9916   2.9097   8.9916   0.0000   0.0000   22.596   9.6923  ?   ?  0.000000 9.692316 
1 1 1   10   45   16 o   42.892   17.397   41.241   26.666   41.241   26.666   0.0000   0.0000   42.892   17.397  ?   ?  0.000000 17.39698 
1 1 1   10   45   17 o   37.863   11.289   21.921   10.535   21.921   10.535   0.0000   0.0000   37.863   11.289  ?   ?  0.000000 11.28884 
1 1 1   10   45   18 o   20.368   9.0323   0.3782   8.3884   0.3782   8.3884   0.0000   0.0000   20.368   9.0323  ?   ?  0.000000 9.032272 
1 1 1   10   45   19 o   20.867   9.4276  -0.7587   9.6090  -0.7587   9.6090   0.0000   0.0000   20.867   9.4276  ?   ?  0.000000 9.427564 
1 1 1   10   46    0 o   11.778   5.7782  -9.3995   5.3356 -31.3669   12.078  -4.0729   5.9474   15.040   7.5788   14.999   7.0045 0.4064465E-01 10.32000 
1 1 1   10   46    1 o   16.242   7.7071  -6.6888   7.7318   4.1456   13.395 -12.1028   9.4686   25.815   11.432   16.435   7.9822 9.379381 13.94331 
1 1 1   10   46    2 o   27.631   11.945   7.4222   13.864   7.4222   13.864   0.0000   0.0000   27.631   11.945  ?   ?  0.000000 11.94499 
1 1 1   10   46    3 o   47.724   14.951   41.652   18.187   41.652   18.187   0.0000   0.0000   47.724   14.951  ?   ?  0.000000 14.95148 
1 1 1   10   46    4 o   34.013   12.443   18.154   12.653   18.154   12.653   0.0000   0.0000   34.013   12.443  ?   ?  0.000000 12.44285 
1 1 1   10   46    5 o   46.800   12.160   34.152   13.164   34.152   13.164   0.0000   0.0000   46.800   12.160  ?   ?  0.000000 12.16039 
1 1 1   10   46    6 o   35.640   13.112   20.633   14.083   20.633   14.083   0.0000   0.0000   35.640   13.112  ?   ?  0.000000 13.11223 
1 1 1   10   46    7 o   41.883   17.665   40.390   29.009   40.390   29.009   0.0000   0.0000   41.883   17.665  ?   ?  0.000000 17.66501 
1 1 1   10   46    8 o   34.878   15.747   18.475   26.756   18.475   26.756   0.0000   0.0000   34.878   15.747  ?   ?  0.000000 15.74698 
1 1 1   10   46    9 o   33.988   12.665   18.128   13.213   18.128   13.213   0.0000   0.0000   33.988   12.665  ?   ?  0.000000 12.66464 
1 1 1   10   46   10 o   50.349   12.846   40.656   14.874   40.656   14.874   0.0000   0.0000   50.349   12.846  ?   ?  0.000000 12.84623 
1 1 1   10   46   11 o   21.271   9.6085  -0.7770   9.9770  -0.7770   9.9770   0.0000   0.0000   21.271   9.6085  ?   ?  0.000000 9.608463 
1 1 1   10   46   12 o   34.554   11.813   18.786   11.246   18.786   11.246   0.0000   0.0000   34.554   11.813  ?   ?  0.000000 11.81307 
1 1 1   10   46   13 o   29.114   11.428   11.834   11.137   11.834   11.137   0.0000   0.0000   29.114   11.428  ?   ?  0.000000 11.42849 
1 1 1   10   46   14 o   17.545   8.2377  -5.3044   8.4142  -5.3044   8.4142   0.0000   0.0000   17.545   8.2377  ?   ?  0.000000 8.237687 
1 1 1   10   46   15 o   28.415   11.123   11.227   10.526   11.227   10.526   0.0000   0.0000   28.415   11.123  ?   ?  0.000000 11.12329 
1 1 1   10   46   16 o   34.805   15.467   23.335   24.727   23.335   24.727   0.0000   0.0000   34.805   15.467  ?   ?  0.000000 15.46684 
1 1 1   10   46   17 o   34.373   15.490   21.919   25.752   21.919   25.752   0.0000   0.0000   34.373   15.490  ?   ?  0.000000 15.49012 
1 1 1   10   47    0 o   23.378   9.5771   5.9623   8.1791  -7.8377   14.022   13.079   10.070   21.317   10.189   29.287   11.026 -7.969704 15.01298 
1 1 1   10   47    1 o   22.585   9.9270   2.8824   9.9208   5.0222   13.693   0.5184   14.393   25.673   11.453   24.257   11.177 1.415146 16.00321 
1 1 1   10   47    2 o   27.815   12.383   7.9957   15.922   7.9957   15.922   0.0000   0.0000   27.815   12.383  ?   ?  0.000000 12.38308 
1 1 1   10   47    5 o   25.002   10.806   5.5768   11.342   5.5768   11.342   0.0000   0.0000   25.002   10.806  ?   ?  0.000000 10.80610 
1 1 1   10   47    6 o   22.706   10.131   1.8348   10.720   1.8348   10.720   0.0000   0.0000   22.706   10.131  ?   ?  0.000000 10.13112 
1 1 1   10   47    7 o   35.357   13.051   22.132   13.972   22.132   13.972   0.0000   0.0000   35.357   13.051  ?   ?  0.000000 13.05133 
1 1 1   10   47    8 o   35.607   16.100   28.860   28.090   28.860   28.090   0.0000   0.0000   35.607   16.100  ?   ?  0.000000 16.09973 
1 1 1   10   47    9 o   31.543   14.761   13.518   26.640   13.518   26.640   0.0000   0.0000   31.543   14.761  ?   ?  0.000000 14.76099 
1 1 1   10   47   10 o   35.383   12.105   21.135   11.809   21.135   11.809   0.0000   0.0000   35.383   12.105  ?   ?  0.000000 12.10495 
1 1 1   10   47   11 o   20.980   9.6757  -1.9618   10.820  -1.9618   10.820   0.0000   0.0000   20.980   9.6757  ?   ?  0.000000 9.675716 
1 1 1   10   47   12 o   24.529   10.455   5.9943   10.344   5.9943   10.344   0.0000   0.0000   24.529   10.455  ?   ?  0.000000 10.45509 
1 1 1   10   47   13 o   27.740   11.604   10.352   12.358   10.352   12.358   0.0000   0.0000   27.740   11.604  ?   ?  0.000000 11.60393 
1 1 1   10   47   14 o   26.424   11.180   8.3018   11.678   8.3018   11.678   0.0000   0.0000   26.424   11.180  ?   ?  0.000000 11.17956 
1 1 1   10   47   15 o   19.096   8.8698  -3.4180   9.3369  -3.4180   9.3369   0.0000   0.0000   19.096   8.8698  ?   ?  0.000000 8.869841 
1 1 1   10   48    0 o   27.292   12.150   10.751   15.329   0.0000   0.0000   10.751   15.329  ?   ?    27.292   12.150 0.000000 12.15013 
1 1 1   10   48    1 o   45.767   11.989   36.357   12.726   32.103   18.123   40.496   17.875   37.067   14.570   42.266   14.869 -5.198284 20.81763 
1 1 1   10   48    2 o   16.869   8.1817 -10.1148   9.8595 -10.1148   9.8595   0.0000   0.0000   16.869   8.1817  ?   ?  0.000000 8.181706 
1 1 1   10   48    3 o   34.413   12.532   22.249   12.814   22.249   12.814   0.0000   0.0000   34.413   12.532  ?   ?  0.000000 12.53186 
1 1 1   10   48    4 o   32.403   11.625   18.269   10.975   18.269   10.975   0.0000   0.0000   32.403   11.625  ?   ?  0.000000 11.62514 
1 1 1   10   48    5 o   26.861   11.091   10.430   11.083   10.430   11.083   0.0000   0.0000   26.861   11.091  ?   ?  0.000000 11.09138 
1 1 1   10   48    6 o   21.421   9.7749   0.4051   10.652   0.4051   10.652   0.0000   0.0000   21.421   9.7749  ?   ?  0.000000 9.774898 
1 1 1   10   48    7 o   22.586   10.013   3.3394   10.300   3.3394   10.300   0.0000   0.0000   22.586   10.013  ?   ?  0.000000 10.01257 
1 1 1   10   48    8 o   28.352   11.564   12.602   11.861   12.602   11.861   0.0000   0.0000   28.352   11.564  ?   ?  0.000000 11.56410 
1 1 1   10   48    9 o   28.095   13.563   3.5738   26.297   3.5738   26.297   0.0000   0.0000   28.095   13.563  ?   ?  0.000000 13.56266 
1 1 1   10   48   10 o   31.251   14.741   17.797   27.507   17.797   27.507   0.0000   0.0000   31.251   14.741  ?   ?  0.000000 14.74116 
1 1 1   10   48   11 o   21.955   9.8279   1.9754   10.175   1.9754   10.175   0.0000   0.0000   21.955   9.8279  ?   ?  0.000000 9.827901 
1 1 1   10   48   12 o   36.990   11.997   23.701   11.629   23.701   11.629   0.0000   0.0000   36.990   11.997  ?   ?  0.000000 11.99711 
1 1 1   10   49    0 o   44.337   15.432   50.267   19.222   0.0000   0.0000   50.267   19.222  ?   ?    44.337   15.432 0.000000 15.43193 
1 1 1   10   49    2 o   33.295   13.084   23.969   14.611   23.969   14.611   0.0000   0.0000   33.295   13.084  ?   ?  0.000000 13.08363 
1 1 1   10   49    3 o   20.537   9.5613  -1.0148   10.948  -1.0148   10.948   0.0000   0.0000   20.537   9.5613  ?   ?  0.000000 9.561331 
1 1 1   10   49    4 o   23.110   10.428   4.0424   11.716   4.0424   11.716   0.0000   0.0000   23.110   10.428  ?   ?  0.000000 10.42811 
1 1 1   10   49    5 o   16.620   7.9514  -6.5540   8.5848  -6.5540   8.5848   0.0000   0.0000   16.620   7.9514  ?   ?  0.000000 7.951419 
1 1 1   10   49    6 f   30.465   12.009   17.024   12.342   17.024   12.342   0.0000   0.0000   30.465   12.009  ?   ?  0.000000 12.00871 
1 1 1   10   49    7 o   17.535   8.3624  -6.2357   9.3365  -6.2357   9.3365   0.0000   0.0000   17.535   8.3624  ?   ?  0.000000 8.362442 
1 1 1   11  -43    2 o   23.518   9.8043   2.7874   8.7779  -8.3159   13.847   10.248   11.350   23.318   10.821   30.740   11.676 -7.422070 15.91940 
1 1 1   11  -43    3 o   49.765   11.541   33.099   12.910   46.403   18.905   21.473   17.672   57.050   14.443   40.208   14.706 16.84179 20.61232 
1 1 1   11  -43    4 o   12.061   6.0678 -22.2633   7.5732  -8.4744   12.494 -30.2716   9.5217   21.895   10.201   13.067   6.6022 8.827513 12.15071 
1 1 1   11  -43    5 o   61.374   10.587   48.969   14.357   41.385   20.641   56.078   19.984   52.621   15.828   62.960   14.187 -10.33875 21.25510 
1 1 1   11  -43    6 o   28.290   11.543   6.3545   11.821   15.422   17.552  -1.1730   15.992   36.446   14.335   27.701   12.366 8.745092 18.93156 
1 1 1   11  -43    7 o   63.841   13.990   57.596   19.908   57.596   19.908   0.0000   0.0000   63.841   13.990  ?   ?  0.000000 13.99039 
1 1 1   11  -43    8 o   63.815   13.903   57.573   19.762   57.573   19.762   0.0000   0.0000   63.815   13.903  ?   ?  0.000000 13.90252 
1 1 1   11  -43    9 o   34.818   11.646   15.847   10.928   14.845   16.494   16.631   14.589   35.572   13.924   36.120   13.336 -0.5481567 19.28029 
1 1 1   11  -43   10 o   37.514   11.949   18.996   11.572   23.360   19.347   16.565   14.440   40.996   15.315   35.977   13.270 5.018562 20.26448 
1 1 1   11  -43   11 o   19.790   8.9897  -3.5779   8.8810 -13.6420   12.295   7.4029   12.842   19.867   9.5079   29.404   12.018 -9.536512 15.32419 
1 1 1   11  -43   12 o   14.455   7.1789 -20.4652   9.1591   0.0000   0.0000 -20.4652   9.1591  ?   ?    14.455   7.1789 0.000000 7.178919 
1 1 1   11  -43   14 o   65.026   8.7110   53.517   12.659   59.961   18.088   47.330   17.723   65.899   12.429   57.282   13.684 8.617058 18.48602 
1 1 1   11  -43   15 f   27.466   10.201   8.5300   8.5597   6.7575   13.970   9.5955   10.831   29.512   12.341   29.502   11.356 0.1008224E-01 16.77084 
1 1 1   11  -43   16 o   31.722   12.452   11.316   13.220   0.0000   0.0000   11.316   13.220  ?   ?    31.722   12.452 0.000000 12.45157 
1 1 1   11  -43   17 f   34.432   11.217   15.939   10.159   27.363   14.994   6.2440   13.812   43.208   13.582   29.024   12.212 14.18496 18.26471 
1 1 1   11  -43   18 o   22.676   10.135  -1.4748   10.776  -1.4748   10.776   0.0000   0.0000   22.676   10.135  ?   ?  0.000000 10.13490 
1 1 1   11  -42    0 f   20.699   9.2995  -2.9080   9.2019   10.869   13.968 -13.4705   12.231   32.654   12.805   20.062   9.5688 12.59147 15.98491 
1 1 1   11  -42    1 o   20.506   9.1960  -2.6802   8.9525 -16.9061   13.069   9.8972   12.288   19.957   9.6156   31.102   12.063 -11.14576 15.42647 
1 1 1   11  -42    2 o   43.891   14.288   26.724   16.486   0.0000   0.0000   26.724   16.486  ?   ?    43.891   14.288 0.000000 14.28806 
1 1 1   11  -42    3 f   22.257   9.6799  -0.0367   9.2173 -10.3503   13.012   10.349   13.058   21.862   10.258   31.806   12.407 -9.944704 16.09844 
1 1 1   11  -42    4 o   25.799   10.063   6.0348   8.5894  -7.3983   12.150   19.457   12.145   22.020   10.190   38.367   12.243 -16.34790 15.92907 
1 1 1   11  -42    5 o   38.326   10.853   19.279   9.9657   12.294   12.328   32.448   16.928   32.772   12.229   47.954   14.313 -15.18209 18.82578 
1 1 1   11  -42    6 o   26.711   10.230   7.0201   8.7596   14.169   10.650  -7.9292   15.401   33.640   11.496   24.917   11.510 8.722612 16.26797 
1 1 1   11  -42    7 o   41.823   10.396   22.880   9.9246   16.963   12.946   31.313   15.456   36.394   12.665   47.421   13.545 -11.02681 18.54346 
1 1 1   11  -42    8 o   30.997   11.821   10.347   11.661   10.347   11.661   0.0000   0.0000   30.997   11.821  ?   ?  0.000000 11.82050 
1 1 1   11  -42    9 o   27.615   11.979   1.8129   14.041   1.8129   14.041   0.0000   0.0000   27.615   11.979  ?   ?  0.000000 11.97920 
1 1 1   11  -42   10 o   27.954   10.640   8.0793   9.4364   16.441   14.316   1.6554   12.548   36.219   13.238   26.295   11.366 9.923738 17.44740 
1 1 1   11  -42   11 o   55.526   9.5735   39.385   11.746   39.101   17.263   39.629   16.029   52.405   14.073   53.393   13.177 -0.9886208 19.27916 
1 1 1   11  -42   12 o   54.990   14.037   43.086   17.754   43.086   17.754   0.0000   0.0000   54.990   14.037  ?   ?  0.000000 14.03743 
1 1 1   11  -42   13 o   72.847   11.903   70.915   19.191   0.0000   0.0000   70.915   19.191  ?   ?    72.847   11.903 0.000000 11.90271 
1 1 1   11  -42   14 o   21.657   9.9087  -4.9094   11.040   0.0000   0.0000  -4.9094   11.040  ?   ?    21.657   9.9087 0.000000 9.908680 
1 1 1   11  -42   15 o   32.204   11.108   13.134   9.9492   25.536   14.953   3.2805   13.328   42.412   13.591   27.491   11.796 14.92014 17.99605 
1 1 1   11  -42   16 o   62.089   8.7794   48.787   12.148   38.083   17.535   58.666   16.845   50.808   14.399   66.077   11.540 -15.26958 18.45321 
1 1 1   11  -42   17 o   34.904   10.981   16.275   9.7993   10.542   14.654   20.912   13.179   32.024   12.930   38.755   12.784 -6.731495 18.18296 
1 1 1   11  -42   18 o   25.501   10.047   6.1256   8.6351  -3.3760   13.855   12.161   11.042   24.726   11.231   31.482   11.606 -6.755402 16.14985 
1 1 1   11  -42   19 o   19.624   8.8399  -2.4471   8.3763   6.3099   13.615  -7.7798   10.625   28.923   12.145   19.867   9.3052 9.055410 15.29970 
1 1 1   11  -42   20 o   35.865   13.627   17.095   15.463   17.095   15.463   0.0000   0.0000   35.865   13.627  ?   ?  0.000000 13.62748 
1 1 1   11  -42   21 o   24.127   11.024  -3.9322   13.604  -3.9322   13.604   0.0000   0.0000   24.127   11.024  ?   ?  0.000000 11.02374 
1 1 1   11  -41    0 o   32.115   12.192   10.994   12.372   10.994   12.372   0.0000   0.0000   32.115   12.192  ?   ?  0.000000 12.19237 
1 1 1   11  -41    1 o   49.646   10.103   31.486   11.106   33.760   15.632   29.168   15.783   49.808   13.399   46.224   13.826 3.584328 19.25326 
1 1 1   11  -41    2 o   56.578   9.3033   40.059   11.648   33.282   15.465   48.942   17.706   49.516   13.330   60.361   13.167 -10.84473 18.73680 
1 1 1   11  -41    3 o   73.552   12.894   71.504   20.948   0.0000   0.0000   71.504   20.948  ?   ?    73.552   12.894 0.000000 12.89351 
1 1 1   11  -41    5 o   25.409   10.229   4.6655   9.1414   6.4203   12.648   2.7461   13.228   29.401   11.960   27.795   11.834 1.606371 16.82559 
1 1 1   11  -41    6 o   39.516   10.456   20.130   9.6173   18.565   12.489   22.409   15.076   38.028   12.440   41.282   13.675 -3.253620 18.48680 
1 1 1   11  -41    7 o   83.787   7.5515   84.696   14.349   92.742   19.184   74.479   21.619   86.232   9.8829   75.009   13.046 11.22290 16.36681 
1 1 1   11  -41    8 o   77.609   8.0389   73.262   14.095   59.703   19.681   87.543   20.197   66.762   13.326   83.040   10.871 -16.27808 17.19753 
1 1 1   11  -41    9 o   19.663   9.1065  -6.7408   9.7325   15.931   15.366 -21.9300   12.577   36.756   13.665   18.267   8.9432 18.48841 16.33117 
1 1 1   11  -41   10 o   52.871   13.764   38.354   16.843   38.354   16.843   0.0000   0.0000   52.871   13.764  ?   ?  0.000000 13.76386 
1 1 1   11  -41   11 o   56.135   14.993   44.492   19.659   44.492   19.659   0.0000   0.0000   56.135   14.993  ?   ?  0.000000 14.99305 
1 1 1   11  -41   12 o   56.199   9.2483   39.653   11.501   25.810   16.903   51.585   15.694   43.493   14.483   63.041   11.273 -19.54864 18.35299 
1 1 1   11  -41   13 o   32.544   12.343   11.603   12.671   0.0000   0.0000   11.603   12.671  ?   ?    32.544   12.343 0.000000 12.34253 
1 1 1   11  -41   14 o   52.884   10.368   36.105   12.120   37.224   19.493   35.400   15.475   50.762   15.406   50.750   13.184 0.1174164E-01 20.27681 
1 1 1   11  -41   15 o   31.752   12.289   10.595   12.733   0.0000   0.0000   10.595   12.733  ?   ?    31.752   12.289 0.000000 12.28899 
1 1 1   11  -41   16 o   73.143   8.4509   66.310   13.910   91.373   20.428   44.644   18.993   84.081   10.851   55.719   14.671 28.36231 18.24749 
1 1 1   11  -41   17 o   32.495   13.228   9.8595   15.482   9.8595   15.482   0.0000   0.0000   32.495   13.228  ?   ?  0.000000 13.22783 
1 1 1   11  -41   18 o   40.236   10.659   21.582   9.9875   5.6737   15.796   32.179   12.892   30.404   12.938   48.660   11.701 -18.25656 17.44444 
1 1 1   11  -41   19 o   47.976   10.263   30.374   10.947   38.089   16.913   24.813   14.360   51.193   14.008   41.884   13.307 9.308830 19.32105 
1 1 1   11  -41   20 o   39.687   9.9146   20.871   8.9935   28.284   13.663   15.204   11.947   44.677   12.727   34.200   12.144 10.47711 17.59138 
1 1 1   11  -41   21 o   45.205   14.206   30.408   16.406   30.408   16.406   0.0000   0.0000   45.205   14.206  ?   ?  0.000000 14.20613 
1 1 1   11  -41   22 o   33.627   13.231   13.605   14.959   13.605   14.959   0.0000   0.0000   33.627   13.231  ?   ?  0.000000 13.23116 
1 1 1   11  -41   23 o   27.163   11.888   2.4458   14.092   2.4458   14.092   0.0000   0.0000   27.163   11.888  ?   ?  0.000000 11.88832 
1 1 1   11  -40    0 o   52.258   13.369   36.437   16.079   36.437   16.079   0.0000   0.0000   52.258   13.369  ?   ?  0.000000 13.36924 
1 1 1   11  -40    1 o   55.215   9.5380   37.982   11.637   29.637   15.078   50.272   18.299   47.228   13.342   61.641   13.338 -14.41279 18.86509 
1 1 1   11  -40    2 o   56.901   9.2364   40.079   11.635   34.406   16.586   45.576   16.327   50.644   13.877   59.145   12.437 -8.500816 18.63479 
1 1 1   11  -40    3 o   34.521   10.828   14.829   9.5358   28.215   13.394   1.0685   13.580   46.419   12.365   27.463   11.847 18.95652 17.12449 
1 1 1   11  -40    4 f   64.685   13.010   54.835   18.623   0.0000   0.0000   54.835   18.623  ?   ?    64.685   13.010 0.000000 13.01005 
1 1 1   11  -40    5 o   51.467   13.767   35.506   16.559   0.0000   0.0000   35.506   16.559  ?   ?    51.467   13.767 0.000000 13.76692 
1 1 1   11  -40    6 o   64.131   8.5527   50.247   12.261   44.579   16.636   56.986   18.140   58.234   12.811   66.295   12.391 -8.061321 17.82283 
1 1 1   11  -40    7 o   50.130   8.9013   31.155   9.8547   30.124   12.528   32.828   15.960   48.216   11.497   49.495   13.633 -1.278828 17.83358 
1 1 1   11  -40    8 f   91.997   7.8717  101.910   16.442  104.414   23.716   99.592   22.815   90.623   11.687   88.617   11.502 2.006737 16.39787 
1 1 1   11  -40    9 f   48.976   13.897   32.365   16.322   32.365   16.322   0.0000   0.0000   48.976   13.897  ?   ?  0.000000 13.89664 
1 1 1   11  -40   10 o   67.020   8.3758   54.824   12.589   52.213   18.207   57.215   17.424   62.806   13.072   66.589   11.849 -3.782917 17.64240 
1 1 1   11  -40   11 o   49.513   14.054   33.338   16.691   33.338   16.691   0.0000   0.0000   49.513   14.054  ?   ?  0.000000 14.05369 
1 1 1   11  -40   13 o   47.772   10.604   29.372   11.310   44.568   17.023   17.364   15.132   57.657   13.169   37.746   13.636 19.91062 18.95702 
1 1 1   11  -40   14 o   38.393   11.748   19.122   11.305   46.716   18.459   2.5599   14.301   58.475   13.963   28.542   12.233 29.93321 18.56369 
1 1 1   11  -40   15 o   18.279   8.4220  -5.3079   8.1694 -16.7491   13.685   1.0268   10.183   20.743   9.9544   24.019   10.309 -3.276188 14.33041 
1 1 1   11  -40   16 o   30.561   12.030   8.7610   12.370   0.0000   0.0000   8.7610   12.370  ?   ?    30.561   12.030 0.000000 12.02967 
1 1 1   11  -40   17 o   44.994   12.850   27.438   13.912   0.0000   0.0000   27.438   13.912  ?   ?    44.994   12.850 0.000000 12.85027 
1 1 1   11  -40   18 o   46.829   10.429   28.504   10.909   33.811   17.279   24.986   14.067   48.951   14.423   42.846   13.104 6.104843 19.48671 
1 1 1   11  -40   19 o   51.425   9.7787   33.899   11.107   32.199   17.280   35.096   14.498   47.570   14.519   50.759   12.535 -3.188694 19.18113 
1 1 1   11  -40   20 o   28.141   10.691   8.2862   9.5154   24.918   15.592  -1.5830   12.011   42.318   13.903   24.213   10.769 18.10524 17.58581 
1 1 1   11  -40   21 f   32.320   10.935   13.238   9.6320   7.1045   15.602   17.016   12.244   31.038   13.014   35.993   12.326 -4.955021 17.92487 
1 1 1   11  -40   22 o   32.287   11.020   13.320   9.7855   25.764   15.365   4.8280   12.693   42.431   13.792   27.797   11.702 14.63339 18.08789 
1 1 1   11  -40   23 o   37.916   13.826   19.704   15.604   19.704   15.604   0.0000   0.0000   37.916   13.826  ?   ?  0.000000 13.82584 
1 1 1   11  -40   24 o   61.940   12.149   53.243   16.634   53.243   16.634   0.0000   0.0000   61.940   12.149  ?   ?  0.000000 12.14875 
1 1 1   11  -39    0 o   62.550   11.716   49.834   16.182   49.834   16.182   0.0000   0.0000   62.550   11.716  ?   ?  0.000000 11.71585 
1 1 1   11  -39    1 o   42.553   13.619   23.258   15.018   23.258   15.018   0.0000   0.0000   42.553   13.619  ?   ?  0.000000 13.61892 
1 1 1   11  -39    2 o   42.740   10.818   23.264   10.608   21.550   13.674   25.853   16.810   41.101   12.977   44.606   14.421 -3.505070 19.40002 
1 1 1   11  -39    3 o   35.643   10.677   15.874   9.4076   34.838   13.817  -0.5159   12.845   52.037   11.849   26.138   11.397 25.89845 16.44011 
1 1 1   11  -39    4 o   99.112   7.4476  117.002   16.798   98.368   22.334  141.271   25.489   88.738   11.230  107.037   10.524 -18.29836 15.39021 
1 1 1   11  -39    5 o   36.533   13.167   15.346   14.099   0.0000   0.0000   15.346   14.099  ?   ?    36.533   13.167 0.000000 13.16740 
1 1 1   11  -39    6 o   23.227   10.518  -5.0946   12.042   0.0000   0.0000  -5.0946   12.042  ?   ?    23.227   10.518 0.000000 10.51801 
1 1 1   11  -39    7 o   65.730   8.0353   52.165   11.856   40.323   15.583   68.443   18.271   55.742   12.503   73.852   11.138 -18.11021 16.74471 
1 1 1   11  -39    8 o   55.846   10.878   39.449   13.426   39.449   13.426   0.0000   0.0000   55.846   10.878  ?   ?  0.000000 10.87805 
1 1 1   11  -39    9 o   40.560   11.518   21.061   11.208   36.455   17.566   10.491   14.556   52.171   14.276   33.497   13.090 18.67437 19.36866 
1 1 1   11  -39   10 o   40.455   10.725   20.863   10.107   4.6507   15.483   32.898   13.341   30.846   12.951   50.482   11.749 -19.63647 17.48643 
1 1 1   11  -39   11 o   85.633   10.857   91.641   20.836   0.0000   0.0000   91.641   20.836  ?   ?    85.633   10.857 0.000000 10.85740 
1 1 1   11  -39   12 o   40.022   13.010   20.428   13.670   0.0000   0.0000   20.428   13.670  ?   ?    40.022   13.010 0.000000 13.00967 
1 1 1   11  -39   13 o   29.115   12.742   0.0000   16.184   0.0000   16.184   0.0000   0.0000   29.115   12.742  ?   ?  0.000000 12.74157 
1 1 1   11  -39   14 o   22.534   9.7529  -0.0525   9.2645   19.305   14.669 -12.8974   11.949   39.222   13.489   20.127   9.5593 19.09501 16.53293 
1 1 1   11  -39   15 o   44.767   10.817   25.829   10.976   42.913   16.929   13.439   14.417   56.682   13.265   35.003   13.190 21.67928 18.70679 
1 1 1   11  -39   16 o   36.585   11.404   17.061   10.594   38.807   16.561   1.9993   13.783   53.625   13.487   27.928   11.990 25.69691 18.04596 
1 1 1   11  -39   17 o   65.444   11.458   55.263   16.564   0.0000   0.0000   55.263   16.564  ?   ?    65.444   11.458 0.000000 11.45752 
1 1 1   11  -39   18 o   24.643   10.140   3.5376   9.2201   0.0000   0.0000   3.5376   9.2201  ?   ?    24.643   10.140 0.000000 10.13966 
1 1 1   11  -39   19 o   39.105   11.007   19.951   10.282   29.710   16.929   14.247   12.942   46.329   14.412   34.635   12.597 11.69413 19.14114 
1 1 1   11  -39   20 o   27.493   10.218   7.9879   8.5900   15.205   12.786   2.0511   11.597   35.212   12.558   25.860   11.048 9.352564 16.72554 
1 1 1   11  -39   21 o   25.700   10.214   5.4552   8.9978   6.9669   15.287   4.6538   11.130   31.185   12.965   26.919   11.115 4.266436 17.07690 
1 1 1   11  -39   22 o   18.918   8.5907  -3.6208   8.1022 -11.7034   14.567  -0.0004   9.7493   22.899   10.779   22.810   9.9375 0.8857918E-01 14.66056 
1 1 1   11  -39   23 f   47.354   9.9211   29.099   10.425   41.993   17.466   21.964   12.992   54.374   13.946   40.149   12.646 14.22505 18.82554 
1 1 1   11  -39   24 o   60.520   13.671   51.831   18.518   51.831   18.518   0.0000   0.0000   60.520   13.671  ?   ?  0.000000 13.67134 
1 1 1   11  -39   25 o   28.473   12.268   3.8334   14.529   3.8334   14.529   0.0000   0.0000   28.473   12.268  ?   ?  0.000000 12.26800 
1 1 1   11  -38    0 o   37.490   10.807   17.597   9.7953   12.989   13.919   22.118   13.787   35.008   13.007   41.785   13.007 -6.776821 18.39499 
1 1 1   11  -38    1 o   54.960   12.257   38.669   15.049   38.669   15.049   0.0000   0.0000   54.960   12.257  ?   ?  0.000000 12.25703 
1 1 1   11  -38    2 o   53.802   13.292   37.581   16.298   37.581   16.298   0.0000   0.0000   53.802   13.292  ?   ?  0.000000 13.29219 
1 1 1   11  -38    4 o   96.072   6.6609  108.720   14.579   93.436   19.771  126.936   21.584   87.539   10.033  102.595   9.2773 -15.05653 13.66505 
1 1 1   11  -38    5 o   65.591   7.8935   51.563   11.631   48.958   14.476   56.307   19.535   62.915   10.400   66.152   13.343 -3.236748 16.91704 
1 1 1   11  -38    6 o   45.384   9.1581   25.425   9.1991   23.340   11.552   29.039   15.208   42.907   11.508   47.398   13.402 -4.491463 17.66507 
1 1 1   11  -38    8 o   53.200   13.470   36.811   16.441   0.0000   0.0000   36.811   16.441  ?   ?    53.200   13.470 0.000000 13.46986 
1 1 1   11  -38    9 o   39.919   9.5505   19.869   8.6225   21.584   11.214   17.388   13.486   41.295   11.448   38.061   12.938 3.233387 17.27575 
1 1 1   11  -38   10 o   78.052   11.162   75.703   19.404   0.0000   0.0000   75.703   19.404  ?   ?    78.052   11.162 0.000000 11.16197 
1 1 1   11  -38   11 o   25.245   10.448   2.9564   9.8674   14.940   16.783  -3.3747   12.199   37.629   14.220   24.240   10.812 13.38848 17.86354 
1 1 1   11  -38   12 o   25.020   10.308   3.1361   9.5446   21.364   15.066  -9.0851   12.336   41.322   13.670   22.029   10.220 19.29335 17.06805 
1 1 1   11  -38   13 o   72.774   8.1110   63.716   13.302   69.343   19.652   58.958   18.071   74.023   11.991   68.136   12.008 5.886635 16.96946 
1 1 1   11  -38   14 o   48.206   14.233   30.727   16.813   30.727   16.813   0.0000   0.0000   48.206   14.233  ?   ?  0.000000 14.23343 
1 1 1   11  -38   15 o   78.728   12.126   78.824   21.184   78.824   21.184   0.0000   0.0000   78.728   12.126  ?   ?  0.000000 12.12638 
1 1 1   11  -38   16 o   50.545   9.9190   32.046   11.083   23.476   17.461   37.828   14.342   42.895   14.718   54.136   11.883 -11.24031 18.91649 
1 1 1   11  -38   17 o   45.245   10.448   26.082   10.618   29.398   16.845   23.896   13.676   46.879   14.340   42.786   12.887 4.092930 19.27972 
1 1 1   11  -38   18 o   13.991   6.7910 -11.1005   6.8269   3.1048   14.405 -15.2156   7.7529   29.083   12.365   14.080   6.9195 15.00278 14.16945 
1 1 1   11  -38   20 o   30.332   10.726   10.601   9.3115   9.0254   15.643   11.465   11.588   32.851   13.325   32.151   11.883 0.7003326 17.85325 
1 1 1   11  -38   21 o   33.369   10.465   14.032   8.9080   9.1032   13.368   17.969   11.947   31.432   12.464   37.366   12.163 -5.933493 17.41539 
1 1 1   11  -38   22 o   24.290   9.9062   3.8258   8.7025  -5.0498   15.309   8.0636   10.578   25.989   11.804   28.884   11.195 -2.894953 16.26859 
1 1 1   11  -38   23 o   29.715   10.422   10.400   8.7781   5.0925   13.531   14.256   11.535   29.033   12.143   34.033   11.947 -5.000937 17.03468 
1 1 1   11  -38   24 o   20.466   8.7869   0.5064   7.4033   5.6023   15.384  -1.0293   8.4455   30.476   12.860   20.777   9.1448 9.698709 15.77958 
1 1 1   11  -38   25 o   67.559   13.487   63.081   20.155   63.081   20.155   0.0000   0.0000   67.559   13.487  ?   ?  0.000000 13.48670 
1 1 1   11  -38   26 o  102.021   10.151  133.372   23.426  133.372   23.426   0.0000   0.0000  102.021   10.151  ?   ?  0.000000 10.15070 
1 1 1   11  -38   27 o   29.237   11.733   8.1344   11.989   8.1344   11.989   0.0000   0.0000   29.237   11.733  ?   ?  0.000000 11.73346 
1 1 1   11  -37    0 o   47.044   10.626   27.653   11.188   27.286   15.092   28.100   16.670   46.245   13.439   46.891   14.250 -0.6461678 19.58738 
1 1 1   11  -37    1 o   59.120   8.2524   42.015   10.880   45.775   15.402   38.271   15.371   60.541   11.519   54.891   12.496 5.650124 16.99528 
1 1 1   11  -37    2 o  129.676   7.0063  197.497   20.751  224.531   28.600  167.448   30.153  137.154   9.1485  117.081   11.378 20.07291 14.59957 
1 1 1   11  -37    3 o  130.089   9.2552  202.145   27.421  202.145   27.421   0.0000   0.0000  130.089   9.2552  ?   ?  0.000000 9.255223 
1 1 1   11  -37    4 o   14.951   6.9040  -4.2800   5.5342 -10.1413   8.5190  -0.0003   7.2794   16.975   8.0650   20.371   8.7289 -3.395521 11.88437 
1 1 1   11  -37    5 o   26.974   9.1192   8.1441   6.6993   20.121   9.5755  -3.3394   9.3761   40.233   10.330   21.154   9.4542 19.07905 14.00302 
1 1 1   11  -37    6 o   74.500   9.6774   67.136   16.138   67.136   16.138   0.0000   0.0000   74.500   9.6774  ?   ?  0.000000 9.677427 
1 1 1   11  -37    7 o   99.281   6.9017  115.823   15.610  117.055   20.629  114.173   23.879   98.881   9.2061   96.809   10.952 2.072701 14.30705 
1 1 1   11  -37    8 o  116.237   10.510  163.426   27.704   0.0000   0.0000  163.426   27.704  ?   ?   116.237   10.510 0.000000 10.51029 
1 1 1   11  -37    9 o  122.773   10.185  181.726   28.409   0.0000   0.0000  181.726   28.409  ?   ?   122.773   10.185 0.000000 10.18532 
1 1 1   11  -37   10 o   58.687   7.9617   41.267   10.435   36.355   13.698   48.059   16.109   53.858   11.448   61.995   11.765 -8.137890 16.41547 
1 1 1   11  -37   11 o   76.886   7.1938   69.919   12.532   74.243   16.738   64.401   18.907   78.377   9.5098   71.901   11.885 6.475883 15.22168 
1 1 1   11  -37   12 o   72.503   7.8151   62.626   12.785   74.575   19.576   53.740   16.882   77.697   11.324   65.610   11.651 12.08754 16.24684 
1 1 1   11  -37   13 o   32.063   11.111   11.591   9.9603   25.105   15.394   1.8589   13.063   44.500   13.726   27.789   11.793 16.71149 18.09670 
1 1 1   11  -37   14 o   87.106   7.6712   90.145   15.162  113.886   22.221   69.464   20.740   96.765   10.169   74.143   12.656 22.62281 16.23527 
1 1 1   11  -37   15 o   34.844   12.792   13.012   13.393   13.012   13.393   0.0000   0.0000   34.844   12.792  ?   ?  0.000000 12.79236 
1 1 1   11  -37   16 o   26.208   11.735  -4.2390   14.520  -4.2390   14.520   0.0000   0.0000   26.208   11.735  ?   ?  0.000000 11.73540 
1 1 1   11  -37   17 o   66.548   8.4973   53.582   12.668   68.496   19.461   42.617   16.687   73.661   11.932   57.310   13.001 16.35075 17.64695 
1 1 1   11  -37   18 o   75.025   11.151   70.469   18.597   70.469   18.597   0.0000   0.0000   75.025   11.151  ?   ?  0.000000 11.15124 
1 1 1   11  -37   19 o   42.881   10.812   23.464   10.624   37.983   17.148   14.418   13.535   53.406   13.881   35.580   12.891 17.82608 18.94339 
1 1 1   11  -37   20 o   42.718   12.569   23.755   13.130   0.0000   0.0000   23.755   13.130  ?   ?    42.718   12.569 0.000000 12.56888 
1 1 1   11  -37   21 o   23.780   10.307  -0.0002   10.375   0.0000   0.0000  -0.0002   10.375  ?   ?    23.780   10.307 0.000000 10.30668 
1 1 1   11  -37   22 o   94.818   7.3836  107.880   15.923  116.970   23.850  100.570   21.388   96.232   11.009   89.437   10.640 6.795181 15.31014 
1 1 1   11  -37   23 o   32.733   10.965   13.146   9.6867   13.620   16.371   12.891   12.016   35.756   13.908   33.373   12.138 2.382343 18.45967 
1 1 1   11  -37   24 o   53.906   8.7785   36.221   10.475   28.402   18.167   40.115   12.821   45.284   15.013   55.955   10.377 -10.67141 18.25018 
1 1 1   11  -37   25 o   41.202   11.182   22.407   10.829   54.541   17.660   3.0440   13.709   63.871   12.509   28.095   12.007 35.77550 17.33907 
1 1 1   11  -37   26 o   42.373   9.2656   22.968   8.7490   22.849   11.829   23.111   13.000   41.285   11.868   41.333   12.588 -0.4784775E-01 17.30074 
1 1 1   11  -37   27 o   42.915   11.888   24.931   12.098   24.931   12.098   0.0000   0.0000   42.915   11.888  ?   ?  0.000000 11.88832 
1 1 1   11  -37   28 o   32.389   12.145   12.336   12.191   12.336   12.191   0.0000   0.0000   32.389   12.145  ?   ?  0.000000 12.14542 
1 1 1   11  -36    0 o   56.283   8.6371   38.134   10.789   48.599   16.254   29.892   14.425   62.586   11.760   48.669   12.771 13.91722 17.36079 
1 1 1   11  -36    1 o   25.739   10.134   4.8403   8.7812   27.057   13.676 -10.7461   11.454   46.416   12.553   20.617   9.6580 25.79963 15.83805 
1 1 1   11  -36    2 o   68.893   7.3397   56.079   11.414   75.742   15.755   34.360   16.558   79.720   8.7651   52.016   13.699 27.70346 16.26288 
1 1 1   11  -36    3 o   32.030   9.2922   12.403   7.2208   3.5976   10.467   20.398   9.9739   26.537   10.848   40.611   10.601 -14.07440 15.16832 
1 1 1   11  -36    4 o   95.575   9.1652  108.778   19.835  108.778   19.835   0.0000   0.0000   95.575   9.1652  ?   ?  0.000000 9.165169 
1 1 1   11  -36    5 o   92.538   9.4766  102.263   19.820  102.263   19.820   0.0000   0.0000   92.538   9.4766  ?   ?  0.000000 9.476567 
1 1 1   11  -36    6 o   81.039   6.8106   77.038   12.536  100.781   17.342   51.056   18.141   92.296   8.2843   63.897   12.831 28.39867 15.27292 
1 1 1   11  -36    7 o   90.296   9.7585   97.651   19.879   0.0000   0.0000   97.651   19.879  ?   ?    90.296   9.7585 0.000000 9.758495 
1 1 1   11  -36    8 o   46.565   9.4210   26.502   9.7109   13.298   12.289   48.455   15.846   34.905   12.325   62.693   11.447 -27.78804 16.82047 
1 1 1   11  -36    9 o   39.885   13.042   18.983   13.728   0.0000   0.0000   18.983   13.728  ?   ?    39.885   13.042 0.000000 13.04185 
1 1 1   11  -36   10 o   24.414   10.645  -1.3549   11.208   0.0000   0.0000  -1.3549   11.208  ?   ?    24.414   10.645 0.000000 10.64527 
1 1 1   11  -36   11 o   76.531   7.1523   68.999   12.403   71.757   16.619   65.533   18.634   77.253   9.5898   73.042   11.509 4.210983 14.98062 
1 1 1   11  -36   12 f   85.078   7.0194   85.100   13.569   78.454   18.221   93.374   20.330   80.599   10.081   87.939   10.278 -7.340210 14.39692 
1 1 1   11  -36   13 f   72.643   8.3525   62.922   13.657   91.690   20.310   39.183   18.450   87.040   10.383   55.190   14.425 31.84920 17.77318 
1 1 1   11  -36   14 o   47.537   10.530   28.062   11.173   32.368   17.121   24.867   14.746   50.271   14.222   44.518   13.375 5.752579 19.52323 
1 1 1   11  -36   15 o   30.043   10.942   9.2579   9.7701   18.806   15.666   3.1802   12.498   40.137   13.934   28.092   11.704 12.04478 18.19712 
1 1 1   11  -36   16 o   66.597   8.3830   53.194   12.515   62.795   19.237   46.147   16.480   70.803   12.298   60.477   12.306 10.32641 17.39747 
1 1 1   11  -36   17 o   38.707   14.269   16.281   16.690   16.281   16.690   0.0000   0.0000   38.707   14.269  ?   ?  0.000000 14.26856 
1 1 1   11  -36   18 o   13.157   6.3401  -8.5077   5.6851 -21.5138   14.197  -6.0238   6.2043   20.391   9.8729   15.156   7.1024 5.235149 12.16213 
1 1 1   11  -36   19 o   91.694   7.3523   99.693   15.325   99.321   22.867   99.997   20.649   89.502   11.404   90.519   10.124 -1.017754 15.24922 
1 1 1   11  -36   20 o   82.965   7.6151   82.064   14.322   91.317   21.661   74.878   19.090   85.672   11.305   77.610   11.041 8.061813 15.80181 
1 1 1   11  -36   21 o   59.657   11.764   45.376   15.517   0.0000   0.0000   45.376   15.517  ?   ?    59.657   11.764 0.000000 11.76400 
1 1 1   11  -36   22 o   28.043   11.138   6.2094   10.692   0.0000   0.0000   6.2094   10.692  ?   ?    28.043   11.138 0.000000 11.13815 
1 1 1   11  -36   23 o   65.071   8.7595   51.851   12.735   82.761   20.040   30.912   16.494   81.061   11.073   47.989   14.079 33.07247 17.91154 
1 1 1   11  -36   24 o   17.548   7.7222  -1.1859   6.0195 -19.7672   14.892   2.4428   6.5811   21.260   10.249   21.069   8.6062 0.1907253 13.38301 
1 1 1   11  -36   25 o   71.950   7.4680   62.548   12.139   75.293   17.394   50.448   16.948   77.511   10.024   61.863   12.383 15.64804 15.93153 
1 1 1   11  -36   26 o   59.469   7.7602   43.213   10.327   34.800   14.052   53.094   15.229   51.083   12.173   64.372   10.695 -13.28904 16.20367 
1 1 1   11  -36   27 o   46.706   8.3498   27.240   8.6119   21.261   12.302   32.987   12.060   39.934   12.262   50.276   10.787 -10.34219 16.33126 
1 1 1   11  -36   28 o   49.487   11.536   32.654   12.845   32.654   12.845   0.0000   0.0000   49.487   11.536  ?   ?  0.000000 11.53622 
1 1 1   11  -36   29 o   35.855   12.698   16.477   13.054   16.477   13.054   0.0000   0.0000   35.855   12.698  ?   ?  0.000000 12.69848 
1 1 1   11  -35    0 o   80.562   7.1974   76.206   13.152   62.855   18.909   88.719   18.307   71.590   11.942   86.287   9.4068 -14.69659 15.20202 
1 1 1   11  -35    1 o   82.939   10.774   82.940   20.002   0.0000   0.0000   82.940   20.002  ?   ?    82.939   10.774 0.000000 10.77439 
1 1 1   11  -35    2 o  136.928   6.8415  218.535   21.407  244.725   29.128  187.773   31.568  144.129   8.8587  125.189   11.115 18.93986 14.21348 
1 1 1   11  -35    3 o   47.670   8.3126   27.313   8.7539   39.542   11.917   12.982   12.901   57.286   9.4002   35.148   12.605 22.13800 15.72401 
1 1 1   11  -35    4 o   78.308   9.8485   73.344   17.290   73.344   17.290   0.0000   0.0000   78.308   9.8485  ?   ?  0.000000 9.848544 
1 1 1   11  -35    5 o   76.143   9.5651   69.218   16.329   69.218   16.329   0.0000   0.0000   76.143   9.5651  ?   ?  0.000000 9.565139 
1 1 1   11  -35    7 f   17.371   7.4741  -0.3596   5.3781 -12.0281   8.3521   7.9056   7.0293   16.133   7.7511   27.089   9.3369 -10.95613 12.13500 
1 1 1   11  -35    8 o  161.839   6.8798  304.926   25.466  335.387   35.232  271.598   36.852  168.763   9.1407  151.060   10.711 17.70291 14.08135 
1 1 1   11  -35    9 o  118.436   6.7013  163.431   18.120  144.588   24.467  186.322   26.967  110.360   9.7718  125.514   9.4415 -15.15385 13.58790 
1 1 1   11  -35   10 o  116.389   6.7173  157.892   17.847  159.374   24.164  156.113   26.472  116.121   9.1511  114.508   10.191 1.612938 13.69644 
1 1 1   11  -35   11 o  147.232   10.122  257.431   33.957   0.0000   0.0000  257.431   33.957  ?   ?   147.232   10.122 0.000000 10.12221 
1 1 1   11  -35   12 o   94.735   10.320  107.468   22.050   0.0000   0.0000  107.468   22.050  ?   ?    94.735   10.320 0.000000 10.31965 
1 1 1   11  -35   13 o   70.711   7.4142   58.950   11.840   54.512   15.802   64.630   17.879   66.993   10.645   72.923   11.040 -5.929367 15.33577 
1 1 1   11  -35   14 o  125.551   7.0856  184.340   20.311  185.420   29.257  183.336   28.219  124.545   10.340  123.997   10.012 0.5480957 14.39351 
1 1 1   11  -35   15 o  128.955   10.340  199.011   30.312  199.011   30.312   0.0000   0.0000  128.955   10.340  ?   ?  0.000000 10.34009 
1 1 1   11  -35   16 o  151.354   7.0291  267.991   24.322  268.019   34.843  267.966   33.967  149.700   10.214  149.847   9.9444 -0.1465607 14.25556 
1 1 1   11  -35   17 o   32.193   10.812   11.850   9.4181  -2.4414   16.152   19.212   11.593   28.769   12.655   39.521   11.856 -10.75242 17.34108 
1 1 1   11  -35   18 o   98.862   11.001  118.899   24.511  118.899   24.511   0.0000   0.0000   98.862   11.001  ?   ?  0.000000 11.00128 
1 1 1   11  -35   19 o   64.532   13.663   53.246   19.582   53.246   19.582   0.0000   0.0000   64.532   13.663  ?   ?  0.000000 13.66274 
1 1 1   11  -35   20 o  119.053   6.9798  166.727   18.966  163.198   27.679  169.851   26.040  115.923   10.530  118.810   9.6434 -2.886269 14.27869 
1 1 1   11  -35   21 o  102.761   7.0955  124.649   16.613  116.104   24.812  131.593   22.366   97.004   11.373  104.460   9.4415 -7.455978 14.78155 
1 1 1   11  -35   22 o   89.908   7.4423   95.997   15.202  122.982   23.093   75.360   20.195  100.402   10.173   77.602   11.717 22.80070 15.51694 
1 1 1   11  -35   23 o   51.692   12.078   34.352   14.054   0.0000   0.0000   34.352   14.054  ?   ?    51.692   12.078 0.000000 12.07831 
1 1 1   11  -35   24 o   38.812   9.1207   18.835   7.9768  -7.0460   12.806   35.244   10.197   23.231   10.645   53.652   8.5792 -30.42066 13.67184 
1 1 1   11  -35   25 o   37.784   9.6467   18.038   8.3836   17.795   11.366   18.327   12.416   37.515   11.829   38.123   12.399 -0.6080513 17.13661 
1 1 1   11  -35   26 o   55.811   8.0637   38.055   10.018   28.761   13.663   48.862   14.733   46.622   12.521   62.029   10.750 -15.40647 16.50244 
1 1 1   11  -35   27 o   49.095   8.3314   29.828   9.0418   39.490   12.834   20.306   12.741   55.607   10.451   39.446   12.535 16.16110 16.32040 
1 1 1   11  -35   28 o   56.631   7.8335   39.310   9.8978   54.553   13.995   24.057   14.000   65.928   9.5368   42.275   13.098 23.65369 16.20247 
1 1 1   11  -35   30 o   32.950   12.298   12.619   12.469   12.619   12.469   0.0000   0.0000   32.950   12.298  ?   ?  0.000000 12.29772 
1 1 1   11  -35   31 o   45.093   12.856   28.308   13.936   28.308   13.936   0.0000   0.0000   45.093   12.856  ?   ?  0.000000 12.85583 
1 1 1   11  -34    0 o  183.728   10.924  400.424   45.801   0.0000   0.0000  400.424   45.801  ?   ?   183.728   10.924 0.000000 10.92359 
1 1 1   11  -34    1 o   22.120   8.7856   3.1132   6.6522   6.5520   9.6505   0.0000   9.1823   28.056   10.740   22.976   9.8234 5.080282 14.55498 
1 1 1   11  -34    2 f  169.611   9.5941  338.395   37.152  338.395   37.152   0.0000   0.0000  169.611   9.5941  ?   ?  0.000000 9.594101 
1 1 1   11  -34    3 o  118.999   6.7919  164.677   18.451  197.493   25.188  126.673   27.106  129.843   8.5088  102.804   11.710 27.03834 14.47489 
1 1 1   11  -34    4 o   62.308   7.3954   45.697   10.358   63.571   14.286   25.889   15.039   73.324   8.6662   46.009   13.428 27.31572 15.98191 
1 1 1   11  -34    5 o  103.980   9.8333  127.851   23.161   0.0000   0.0000  127.851   23.161  ?   ?   103.980   9.8333 0.000000 9.833282 
1 1 1   11  -34    6 o   55.056   10.923   36.895   13.299   36.895   13.299   0.0000   0.0000   55.056   10.923  ?   ?  0.000000 10.92308 
1 1 1   11  -34    7 o  116.483   9.1185  159.509   24.155  159.509   24.155   0.0000   0.0000  116.483   9.1185  ?   ?  0.000000 9.118542 
1 1 1   11  -34    8 o   66.825   7.2429   52.408   10.918   60.907   15.154   43.235   15.744   71.552   9.4711   59.427   11.971 12.12486 15.26479 
1 1 1   11  -34    9 o  141.675   6.6946  233.060   21.681  216.878   29.712  251.489   31.709  135.730   9.6113  146.245   9.5097 -10.51532 13.52075 
1 1 1   11  -34   10 o   94.329   10.429  105.875   22.177   0.0000   0.0000  105.875   22.177  ?   ?    94.329   10.429 0.000000 10.42932 
1 1 1   11  -34   11 o   39.702   10.211   19.233   9.3456  -1.4799   12.118   49.633   14.681   25.530   11.101   64.206   10.324 -38.67649 15.16002 
1 1 1   11  -34   12 o  102.873   10.205  125.693   23.749   0.0000   0.0000  125.693   23.749  ?   ?   102.873   10.205 0.000000 10.20473 
1 1 1   11  -34   13 o   71.852   11.595   62.681   18.449   0.0000   0.0000   62.681   18.449  ?   ?    71.852   11.595 0.000000 11.59512 
1 1 1   11  -34   14 o   84.043   7.1079   82.663   13.566  104.159   18.326   56.602   20.178   93.991   8.6004   67.513   13.509 26.47742 16.01469 
1 1 1   11  -34   15 o  139.635   6.7018  226.928   21.390  227.776   29.575  225.997   30.975  138.915   9.3412  138.150   9.8450 0.7653351 13.57135 
1 1 1   11  -34   16 o   88.532   7.6144   92.073   15.304   99.145   23.179   86.607   20.377   90.585   11.415   84.845   10.715 5.740585 15.65566 
1 1 1   11  -34   17 o   70.265   7.9045   58.411   12.512   58.674   18.277   58.179   17.164   69.106   11.970   69.075   11.224 0.3044128E-01 16.40970 
1 1 1   11  -34   18 o   82.635   7.7031   80.499   14.424   77.409   22.177   82.764   18.990   79.231   12.634   82.961   10.199 -3.730377 16.23715 
1 1 1   11  -34   19 o  112.796   10.611  152.980   27.116  152.980   27.116   0.0000   0.0000  112.796   10.611  ?   ?  0.000000 10.61122 
1 1 1   11  -34   20 f  168.120   10.358  338.700   39.726  338.700   39.726   0.0000   0.0000  168.120   10.358  ?   ?  0.000000 10.35795 
1 1 1   11  -34   21 o  131.350   6.9326  202.292   20.801  189.822   30.417  213.246   28.510  125.312   10.690  133.655   9.3642 -8.342308 14.21145 
1 1 1   11  -34   22 o   19.236   8.3300  -0.5905   6.7654   1.6810   9.2760  -3.1721   9.8887   23.920   10.033   21.854   9.7420 2.066483 13.98450 
1 1 1   11  -34   23 o   45.180   8.4391   24.916   8.4193   22.109   12.144   27.514   11.683   41.867   12.022   46.742   11.074 -4.874859 16.34485 
1 1 1   11  -34   24 o   24.689   10.459   1.3930   10.244   0.0000   0.0000   1.3930   10.244  ?   ?    24.689   10.459 0.000000 10.45915 
1 1 1   11  -34   26 o   46.344   8.9657   26.611   9.1809   16.312   12.403   39.094   13.655   36.636   12.408   55.484   11.123 -18.84719 16.66372 
1 1 1   11  -34   27 o   46.989   8.9304   27.439   9.2682   25.397   12.521   29.913   13.785   44.145   12.041   47.726   12.466 -3.580643 17.33158 
1 1 1   11  -34   28 o   50.082   11.779   32.797   13.295   0.0000   0.0000   32.797   13.295  ?   ?    50.082   11.779 0.000000 11.77908 
1 1 1   11  -34   29 o   19.064   8.5410  -2.5484   7.7016  -7.7349   11.276   1.9872   10.544   21.065   9.7719   24.934   10.589 -3.868296 14.40912 
1 1 1   11  -34   30 o   33.929   10.375   14.707   8.8184   8.2741   12.707   20.683   12.248   30.363   12.115   39.508   12.253 -9.145187 17.23131 
1 1 1   11  -34   31 o   43.194   12.915   25.537   13.773   25.537   13.773   0.0000   0.0000   43.194   12.915  ?   ?  0.000000 12.91476 
1 1 1   11  -34   32 o   42.433   11.868   24.384   11.994   24.384   11.994   0.0000   0.0000   42.433   11.868  ?   ?  0.000000 11.86815 
1 1 1   11  -33    0 o   98.386   10.223  114.597   22.721   0.0000   0.0000  114.597   22.721  ?   ?    98.386   10.223 0.000000 10.22288 
1 1 1   11  -33    2 o  137.497   6.7865  219.220   21.325  250.178   28.957  182.532   31.523  146.391   8.6674  124.174   11.194 22.21719 14.15733 
1 1 1   11  -33    3 o   61.089   7.7069   43.929   10.553   39.354   14.131   49.698   15.869   56.970   11.219   64.205   11.188 -7.235817 15.84438 
1 1 1   11  -33    4 o   31.150   11.017   10.008   9.8242   0.0000   0.0000   10.008   9.8242  ?   ?    31.150   11.017 0.000000 11.01750 
1 1 1   11  -33    5 o   70.060   6.9670   57.317   11.041   58.341   15.244   56.186   16.014   70.086   9.7514   68.562   10.525 1.523911 14.34770 
1 1 1   11  -33    6 o   55.245   7.6461   36.011   9.4242   35.769   13.220   36.262   13.438   54.328   10.993   54.687   11.099 -0.3594246 15.62131 
1 1 1   11  -33    7 o   10.252   5.0958 -11.5419   4.6538 -15.0268   9.0122 -10.2747   5.4344   16.152   7.8315   12.114   5.9196 4.038517 9.817005 
1 1 1   11  -33    8 o   53.056   11.254   34.214   13.263   34.214   13.263   0.0000   0.0000   53.056   11.254  ?   ?  0.000000 11.25407 
1 1 1   11  -33    9 o  101.845   9.1723  121.701   21.186  121.701   21.186   0.0000   0.0000  101.845   9.1723  ?   ?  0.000000 9.172338 
1 1 1   11  -33   10 o  104.623   6.6365  127.019   15.835  118.194   21.724  137.023   23.131  100.239   9.5699  108.028   9.4347 -7.789307 13.43858 
1 1 1   11  -33   11 f  150.878   6.6924  263.725   23.090  238.117   31.947  291.733   33.410  142.462   9.8426  157.951   9.2677 -15.48799 13.51918 
1 1 1   11  -33   12 o  118.807   6.6999  163.765   18.174  167.751   24.745  159.097   26.778  119.651   9.0894  116.192   10.155 3.459595 13.62883 
1 1 1   11  -33   13 o   64.399   12.283   50.532   17.472   0.0000   0.0000   50.532   17.472  ?   ?    64.399   12.283 0.000000 12.28304 
1 1 1   11  -33   14 o   38.832   13.122   16.934   13.871   0.0000   0.0000   16.934   13.871  ?   ?    38.832   13.122 0.000000 13.12175 
1 1 1   11  -33   15 o   33.642   10.016   13.463   8.2973   36.186   12.247  -5.8184   11.281   54.727   10.135   22.544   10.197 32.18273 14.37692 
1 1 1   11  -33   16 o   24.784   9.4412   5.1177   7.4340   4.1967   11.128   5.8600   9.9903   27.775   11.248   27.856   10.856 -0.8033943E-01 15.63266 
1 1 1   11  -33   17 o  111.238   7.2077  144.330   18.281  156.008   27.129  134.617   24.743  114.614   10.440  106.467   10.265 8.146980 14.64068 
1 1 1   11  -33   18 o   76.167   8.2381   68.499   14.156   85.214   21.748   56.211   18.647   83.953   11.610   67.620   12.489 16.33270 17.05225 
1 1 1   11  -33   19 o  111.360   7.1253  144.872   18.095  160.255   26.987  132.310   24.389  116.015   10.253  105.348   10.227 10.66653 14.48148 
1 1 1   11  -33   20 o   35.635   11.550   14.867   10.779   48.469   18.435  -2.5882   13.287   62.217   13.327   26.108   11.482 36.10883 17.59046 
1 1 1   11  -33   21 o   46.608   12.957   27.170   14.342   27.170   14.342   0.0000   0.0000   46.608   12.957  ?   ?  0.000000 12.95659 
1 1 1   11  -33   22 o   78.855   6.9414   73.088   12.420   73.896   18.343   72.404   16.878   78.081   10.515   77.585   9.7007 0.4958649 14.30605 
1 1 1   11  -33   23 o   48.400   8.6985   28.445   9.2967   32.002   14.434   25.924   12.153   50.298   12.558   45.469   11.618 4.829330 17.10759 
1 1 1   11  -33   24 o   87.368   10.165   92.563   19.979   92.563   19.979   0.0000   0.0000   87.368   10.165  ?   ?  0.000000 10.16481 
1 1 1   11  -33   25 o   51.649   11.141   33.497   12.803   0.0000   0.0000   33.497   12.803  ?   ?    51.649   11.141 0.000000 11.14050 
1 1 1   11  -33   26 o   44.644   12.687   25.542   13.593   0.0000   0.0000   25.542   13.593  ?   ?    44.644   12.687 0.000000 12.68651 
1 1 1   11  -33   27 o   41.672   12.712   22.144   13.250   0.0000   0.0000   22.144   13.250  ?   ?    41.672   12.712 0.000000 12.71250 
1 1 1   11  -33   28 o   56.181   8.6460   38.641   10.779   32.273   15.280   44.949   15.208   49.472   13.220   59.316   11.600 -9.844322 17.58784 
1 1 1   11  -33   29 o   40.009   10.237   20.420   9.4269   11.622   13.365   29.131   13.299   33.364   12.671   47.123   12.212 -13.75928 17.59781 
1 1 1   11  -33   30 o   31.953   10.492   12.507   8.8803   16.268   12.672   8.8771   12.448   36.269   12.535   30.840   12.089 5.428778 17.41478 
1 1 1   11  -33   31 o   61.956   7.8194   46.897   10.859   40.651   14.602   54.624   16.242   55.509   11.837   64.910   11.327 -9.400597 16.38315 
1 1 1   11  -33   32 o   75.474   10.869   73.391   18.265   73.391   18.265   0.0000   0.0000   75.474   10.869  ?   ?  0.000000 10.86927 
1 1 1   11  -33   33 o   93.960   10.168  112.390   21.553  112.390   21.553   0.0000   0.0000   93.960   10.168  ?   ?  0.000000 10.16796 
1 1 1   11  -32    0 o  175.170   9.5686  358.207   38.279  358.207   38.279   0.0000   0.0000  175.170   9.5686  ?   ?  0.000000 9.568616 
1 1 1   11  -32    1 o   51.264   11.809   31.996   13.592   0.0000   0.0000   31.996   13.592  ?   ?    51.264   11.809 0.000000 11.80920 
1 1 1   11  -32    2 o   95.673   10.041  107.692   21.695   0.0000   0.0000  107.692   21.695  ?   ?    95.673   10.041 0.000000 10.04124 
1 1 1   11  -32    3 o   87.755   10.139   90.791   20.022   0.0000   0.0000   90.791   20.022  ?   ?    87.755   10.139 0.000000 10.13905 
1 1 1   11  -32    4 o  242.179   7.9289  679.316   43.960  726.608   60.611  626.827   63.855  249.457   10.623  231.030   12.099 18.42722 16.10063 
1 1 1   11  -32    5 o   44.424   8.9315   23.684   8.7802   32.637   12.623   15.294   12.220   51.962   10.943   37.021   12.314 14.94089 16.47414 
1 1 1   11  -32    6 o  249.770   11.612  730.717   66.304   0.0000   0.0000  730.717   66.304  ?   ?   249.770   11.612 0.000000 11.61165 
1 1 1   11  -32    7 o   79.805   6.7523   74.004   12.237   89.106   16.978   57.675   17.655   87.289   8.5958   69.397   11.500 17.89230 14.35739 
1 1 1   11  -32    8 o  212.753   7.4601  523.711   36.329  589.524   50.441  452.779   52.366  224.991   9.8031  196.456   11.680 28.53490 15.24879 
1 1 1   11  -32    9 o  160.024   9.4215  298.394   34.409  298.394   34.409   0.0000   0.0000  160.024   9.4215  ?   ?  0.000000 9.421469 
1 1 1   11  -32   10 o   95.802   9.3446  107.561   20.262  107.561   20.262   0.0000   0.0000   95.802   9.3446  ?   ?  0.000000 9.344570 
1 1 1   11  -32   11 o  166.844   6.8491  321.929   26.141  334.304   36.231  308.491   37.753  169.379   9.3672  162.444   10.189 6.935684 13.84079 
1 1 1   11  -32   12 o   25.986   9.7552   5.8737   7.8694   10.917   10.906   0.3970   11.366   32.687   11.604   25.859   10.989 6.827513 15.98124 
1 1 1   11  -32   13 o  114.434   6.7160  151.729   17.541  128.695   23.828  178.978   25.917  104.630   10.058  123.765   9.2002 -19.13570 13.63098 
1 1 1   11  -32   14 o   32.871   10.388   12.460   8.7605   16.963   11.572   6.4149   13.409   38.110   11.924   31.381   12.470 6.728855 17.25391 
1 1 1   11  -32   15 o  126.130   9.6562  186.471   27.708   0.0000   0.0000  186.471   27.708  ?   ?   126.130   9.6562 0.000000 9.656250 
1 1 1   11  -32   17 o   95.567   6.5953  106.107   14.361  104.927   19.572  107.485   21.136   94.450   9.1538   95.429   9.8006 -0.9797134 13.41059 
1 1 1   11  -32   18 o   80.093   7.1707   74.934   13.027   72.747   19.724   76.627   17.350   77.812   11.395   80.417   9.6007 -2.604118 14.89999 
1 1 1   11  -32   19 o   62.530   8.5259   46.382   11.904   70.207   17.879   27.413   15.953   76.627   10.450   47.314   13.837 29.31327 17.33937 
1 1 1   11  -32   20 o   49.944   8.7040   29.945   9.6034   42.589   13.252   15.960   13.937   59.419   10.089   38.006   13.145 21.41307 16.57024 
1 1 1   11  -32   21 o   72.029   7.2294   60.925   11.776   51.451   17.454   68.842   15.955   64.699   12.215   76.035   9.3500 -11.33592 15.38308 
1 1 1   11  -32   22 o   75.935   10.917   69.758   18.458   69.758   18.458   0.0000   0.0000   75.935   10.917  ?   ?  0.000000 10.91684 
1 1 1   11  -32   23 o  137.043   9.6006  222.957   29.971  222.957   29.971   0.0000   0.0000  137.043   9.6006  ?   ?  0.000000 9.600638 
1 1 1   11  -32   24 o   81.650   10.493   80.632   19.186   80.632   19.186   0.0000   0.0000   81.650   10.493  ?   ?  0.000000 10.49257 
1 1 1   11  -32   25 o  141.902   6.7764  235.624   21.980  260.864   30.963  209.985   31.207  148.093   9.1653  132.126   10.387 15.96790 13.85220 
1 1 1   11  -32   26 o  176.096   10.064  372.667   40.460   0.0000   0.0000  372.667   40.460  ?   ?   176.096   10.064 0.000000 10.06445 
1 1 1   11  -32   27 o   24.072   10.627  -2.3014   11.486   0.0000   0.0000  -2.3014   11.486  ?   ?    24.072   10.627 0.000000 10.62687 
1 1 1   11  -32   28 o   24.584   9.8259   4.1380   8.3726   6.0606   12.036   2.3353   11.655   29.212   11.745   26.626   11.212 2.586006 16.23709 
1 1 1   11  -32   29 o   20.537   8.9747  -1.0190   8.0043  -6.5844   11.466   4.2720   11.179   21.990   10.075   27.259   11.185 -5.269093 15.05360 
1 1 1   11  -32   30 o   42.340   9.5345   22.556   9.0311   26.643   12.071   17.360   13.612   45.387   11.568   37.670   12.992 7.717316 17.39626 
1 1 1   11  -32   31 o   78.571   7.1936   74.007   12.814   92.070   18.648   57.851   17.637   86.316   9.5856   66.880   11.941 19.43589 15.31274 
1 1 1   11  -32   32 o   23.254   9.3249   3.8712   7.5661   2.7250   9.8941   5.4856   11.742   24.756   10.371   28.083   11.486 -3.327286 15.47558 
1 1 1   11  -32   33 o   40.931   12.954   22.498   13.619   22.498   13.619   0.0000   0.0000   40.931   12.954  ?   ?  0.000000 12.95418 
1 1 1   11  -32   34 o   42.366   12.979   24.596   13.792   24.596   13.792   0.0000   0.0000   42.366   12.979  ?   ?  0.000000 12.97861 
1 1 1   11  -31    0 o  201.027   7.3909  467.244   34.002  504.991   46.201  422.636   50.224  208.359   9.6991  189.970   11.588 18.38918 15.11122 
1 1 1   11  -31    1 o   62.122   7.3349   45.149   10.245   39.640   13.949   51.600   15.095   57.435   10.994   65.881   10.334 -8.445614 15.08891 
1 1 1   11  -31    2 o  139.491   10.154  227.098   32.248   0.0000   0.0000  227.098   32.248  ?   ?   139.491   10.154 0.000000 10.15419 
1 1 1   11  -31    3 o  178.462   10.434  371.222   42.502   0.0000   0.0000  371.222   42.502  ?   ?   178.462   10.434 0.000000 10.43420 
1 1 1   11  -31    4 o  125.406   6.6413  181.737   19.025  191.494   26.118  170.709   27.768  128.325   8.9340  120.875   10.114 7.449966 13.49448 
1 1 1   11  -31    5 o  177.463   6.9497  363.640   28.219  337.795   38.519  393.578   41.457  170.383   9.9043  183.966   9.8663 -13.58345 13.97996 
1 1 1   11  -31    6 o   29.795   9.4618   10.107   7.2604   19.359   10.354   1.1572   10.183   40.159   10.948   25.045   10.509 15.11459 15.17581 
1 1 1   11  -31    7 o  203.072   7.2194  476.224   33.555  461.517   46.321  492.464   48.675  199.177   10.179  205.710   10.355 -6.533524 14.51988 
1 1 1   11  -31    8 o  195.509   7.1241  441.381   31.877  432.536   44.000  451.151   46.244  192.854   9.9864  196.886   10.281 -4.032410 14.33295 
1 1 1   11  -31    9 o  209.749   7.3149  508.163   35.119  496.334   48.533  521.164   50.881  206.520   10.284  211.560   10.524 -5.039993 14.71431 
1 1 1   11  -31   10 o   33.245   11.497   11.681   10.662   11.681   10.662   0.0000   0.0000   33.245   11.497  ?   ?  0.000000 11.49737 
1 1 1   11  -31   11 o   43.669   11.852   22.982   12.166   22.982   12.166   0.0000   0.0000   43.669   11.852  ?   ?  0.000000 11.85237 
1 1 1   11  -31   12 o   82.276   6.8980   78.613   12.891   75.982   17.717   81.572   18.792   80.338   9.8240   83.232   10.052 -2.893707 14.05534 
1 1 1   11  -31   13 o   20.534   8.8263  -0.5321   7.4859 -17.3316   10.530   16.634   10.644   17.540   8.4950   37.614   11.378 -20.07417 14.19908 
1 1 1   11  -31   14 o  189.142   7.0662  413.523   30.585  410.052   42.399  417.289   44.162  187.593   9.8941  189.142   10.223 -1.548813 14.22687 
1 1 1   11  -31   15 o   46.099   8.8442   25.446   9.0067   8.8899   12.990   40.774   12.499   32.705   12.475   58.500   9.6567 -25.79543 15.77583 
1 1 1   11  -31   16 o   60.285   11.572   43.874   15.410   0.0000   0.0000   43.874   15.410  ?   ?    60.285   11.572 0.000000 11.57157 
1 1 1   11  -31   17 o   38.938   11.738   17.950   11.343   0.0000   0.0000   17.950   11.343  ?   ?    38.938   11.738 0.000000 11.73814 
1 1 1   11  -31   18 o  164.035   6.8051  311.447   25.534  316.382   35.630  306.236   36.612  164.585   9.4834  161.774   9.9200 2.811096 13.72377 
1 1 1   11  -31   19 o   64.915   7.0328   49.305   10.299   35.721   13.263   69.936   16.345   54.273   11.036   76.913   9.4696 -22.64069 14.54220 
1 1 1   11  -31   20 o  232.353   7.6426  626.897   40.654  642.058   57.188  611.408   57.803  233.713   10.702  227.841   11.100 5.872131 15.41917 
1 1 1   11  -31   21 o   48.613   9.4889   28.537   10.195   28.963   14.793   28.151   14.070   48.509   13.028   47.847   12.641 0.6623573 18.15253 
1 1 1   11  -31   22 o  113.583   9.6140  152.255   24.798  152.255   24.798   0.0000   0.0000  113.583   9.6140  ?   ?  0.000000 9.613966 
1 1 1   11  -31   23 o  108.900   9.2299  140.039   22.825  140.039   22.825   0.0000   0.0000  108.900   9.2299  ?   ?  0.000000 9.229890 
1 1 1   11  -31   24 o  181.243   10.042  389.239   41.562  389.239   41.562   0.0000   0.0000  181.243   10.042  ?   ?  0.000000 10.04231 
1 1 1   11  -31   25 o   46.886   12.853   27.479   14.224   0.0000   0.0000   27.479   14.224  ?   ?    46.886   12.853 0.000000 12.85266 
1 1 1   11  -31   26 f  100.448   6.6811  118.064   15.297  121.449   20.968  114.212   22.367  100.995   9.1559   97.501   10.155 3.494560 13.67341 
1 1 1   11  -31   27 o   33.381   10.275   13.412   8.6321   25.957   13.392   4.4948   11.291   45.380   12.484   27.816   11.306 17.56345 16.84247 
1 1 1   11  -31   28 o   85.746   9.8380   89.030   18.988   0.0000   0.0000   89.030   18.988  ?   ?    85.746   9.8380 0.000000 9.837955 
1 1 1   11  -31   29 o   88.920   9.7741   96.038   19.596   0.0000   0.0000   96.038   19.596  ?   ?    88.920   9.7741 0.000000 9.774066 
1 1 1   11  -31   30 o  115.102   6.7017  156.217   17.607  174.471   25.150  138.671   24.657  120.217   9.1957  106.468   10.228 13.74918 13.75415 
1 1 1   11  -31   31 o   84.481   6.9541   84.826   13.349   84.755   18.137   84.909   19.718   83.085   9.7048   82.614   10.660 0.4715500 14.41569 
1 1 1   11  -31   32 o  106.328   6.7626  134.293   16.398  150.531   23.391  118.598   22.996  110.925   9.2836   97.573   10.443 13.35242 13.97284 
1 1 1   11  -31   33 o   25.633   10.508   4.0669   9.8554   4.0669   9.8554   0.0000   0.0000   25.633   10.508  ?   ?  0.000000 10.50817 
1 1 1   11  -31   34 o   40.189   12.970   21.480   13.601   21.480   13.601   0.0000   0.0000   40.189   12.970  ?   ?  0.000000 12.96981 
1 1 1   11  -31   35 o   27.176   10.781   6.4693   10.005   6.4693   10.005   0.0000   0.0000   27.176   10.781  ?   ?  0.000000 10.78055 
1 1 1   11  -30    0 o  182.154   10.593  386.305   44.045   0.0000   0.0000  386.305   44.045  ?   ?   182.154   10.593 0.000000 10.59344 
1 1 1   11  -30    1 o   49.649   11.880   29.811   13.341   0.0000   0.0000   29.811   13.341  ?   ?    49.649   11.880 0.000000 11.88046 
1 1 1   11  -30    2 f  159.643   6.8301  294.079   24.939  291.944   33.854  296.612   36.877  158.602   9.3525  159.701   10.125 -1.098572 13.78347 
1 1 1   11  -30    3 f   45.536   10.925   25.012   11.258   25.012   11.258   0.0000   0.0000   45.536   10.925  ?   ?  0.000000 10.92470 
1 1 1   11  -30    4 o  162.158   10.059  305.672   37.209   0.0000   0.0000  305.672   37.209  ?   ?   162.158   10.059 0.000000 10.05888 
1 1 1   11  -30    5 o  191.684   10.450  427.103   45.748   0.0000   0.0000  427.103   45.748  ?   ?   191.684   10.450 0.000000 10.45047 
1 1 1   11  -30    6 o  255.714   8.0221  755.224   46.968  781.287   65.124  726.973   67.803  259.244   10.983  249.757   11.876 9.487213 16.17625 
1 1 1   11  -30    7 o  183.499   6.9647  388.452   29.245  391.437   40.291  385.129   42.515  183.675   9.6022  182.037   10.229 1.638489 14.02976 
1 1 1   11  -30    8 o  244.390   7.7913  689.649   43.595  682.828   60.483  697.023   62.893  242.326   10.916  244.732   11.240 -2.405853 15.66821 
1 1 1   11  -30    9 o  180.094   6.9239  374.203   28.533  350.464   39.309  400.638   41.481  173.680   9.9141  185.766   9.7749 -12.08682 13.92259 
1 1 1   11  -30   10 o  156.340   6.6911  282.025   23.926  265.844   32.884  300.224   34.875  151.261   9.5318  160.786   9.5040 -9.524857 13.46037 
1 1 1   11  -30   11 o  158.038   6.7055  288.207   24.238  279.474   33.438  297.876   35.185  155.109   9.4487  160.111   9.6306 -5.002426 13.49168 
1 1 1   11  -30   12 f  143.797   9.1836  240.201   30.115  240.201   30.115   0.0000   0.0000  143.797   9.1836  ?   ?  0.000000 9.183571 
1 1 1   11  -30   13 f  279.950   11.731  914.084   75.119  914.084   75.119   0.0000   0.0000  279.950   11.731  ?   ?  0.000000 11.73101 
1 1 1   11  -30   14 o  184.018   6.9617  390.921   29.315  420.728   40.914  359.476   42.023  190.367   9.4044  175.651   10.484 14.71536 14.08385 
1 1 1   11  -30   15 o  205.222   7.2066  486.400   33.852  550.204   47.697  421.645   48.052  217.669   9.5822  190.066   11.076 27.60297 14.64581 
1 1 1   11  -30   16 o  159.919   6.7382  295.352   24.647  281.938   34.310  309.656   35.431  155.619   9.6650  163.154   9.5142 -7.535202 13.56219 
1 1 1   11  -30   17 o  195.726   10.248  446.491   45.822   0.0000   0.0000  446.491   45.822  ?   ?   195.726   10.248 0.000000 10.24800 
1 1 1   11  -30   19 o  265.300   8.0350  815.578   48.811  671.773   68.039  968.072   70.064  238.919   12.466  287.909   10.634 -48.99054 16.38499 
1 1 1   11  -30   20 o  141.281   6.4195  230.824   20.737  206.962   28.595  257.297   30.118  133.072   9.4346  148.598   8.8819 -15.52599 12.95760 
1 1 1   11  -30   21 o  207.133   10.221  502.198   48.383  502.198   48.383   0.0000   0.0000  207.133   10.221  ?   ?  0.000000 10.22087 
1 1 1   11  -30   22 o  155.378   6.7289  279.722   23.911  272.772   34.042  286.491   33.593  152.524   9.7876  156.458   9.4096 -3.934326 13.57705 
1 1 1   11  -30   23 o  148.753   6.7486  256.679   22.953  256.478   32.352  256.883   32.572  147.803   9.6000  147.898   9.6596 -0.9536743E-01 13.61870 
1 1 1   11  -30   24 o  104.625   9.7644  129.436   23.149   0.0000   0.0000  129.436   23.149  ?   ?   104.625   9.7644 0.000000 9.764404 
1 1 1   11  -30   25 o  135.880   9.5709  217.977   29.622  217.977   29.622   0.0000   0.0000  135.880   9.5709  ?   ?  0.000000 9.570856 
1 1 1   11  -30   26 o  133.952   6.6583  209.007   20.382  203.689   28.153  214.865   29.547  131.188   9.4239  134.660   9.6349 -3.472275 13.47749 
1 1 1   11  -30   27 o   87.881   7.1912   90.685   14.361   99.187   20.271   82.119   20.348   91.011   9.8739   82.263   11.071 8.747993 14.83428 
1 1 1   11  -30   28 o   72.333   7.6567   61.968   12.504   55.694   17.659   68.275   17.707   67.029   11.929   74.920   10.606 -7.890297 15.96238 
1 1 1   11  -30   29 f   60.435   12.023   45.820   16.071   0.0000   0.0000   45.820   16.071  ?   ?    60.435   12.023 0.000000 12.02308 
1 1 1   11  -30   30 f   73.840   11.037   67.368   18.110   0.0000   0.0000   67.368   18.110  ?   ?    73.840   11.037 0.000000 11.03662 
1 1 1   11  -30   31 o  178.843   7.0801  377.217   28.970  409.001   40.853  345.065   41.089  183.981   9.7206  168.019   10.724 15.96190 14.47358 
1 1 1   11  -30   32 o   36.933   9.9334   17.144   8.5922   21.079   11.389   11.946   13.090   40.636   11.634   33.696   12.596 6.939808 17.14634 
1 1 1   11  -30   33 o   59.157   8.3674   42.743   11.031   33.786   15.451   52.053   15.753   50.409   13.213   64.000   11.142 -13.59109 17.28328 
1 1 1   11  -30   34 o   64.147   7.6247   49.865   10.993   36.892   14.787   65.895   16.437   52.772   12.430   72.451   10.177 -19.67962 16.06418 
1 1 1   11  -30   35 o   19.009   8.9612  -9.5589   10.136  -9.5589   10.136   0.0000   0.0000   19.009   8.9612  ?   ?  0.000000 8.961200 
1 1 1   11  -30   36 o   34.713   12.586   14.732   12.905   14.732   12.905   0.0000   0.0000   34.713   12.586  ?   ?  0.000000 12.58602 
1 1 1   11  -30   37 o   18.847   8.6438  -4.6549   8.4696  -4.6549   8.4696   0.0000   0.0000   18.847   8.6438  ?   ?  0.000000 8.643820 
1 1 1   11  -29    0 o   31.654   11.052   10.357   9.8640   10.357   9.8640   0.0000   0.0000   31.654   11.052  ?   ?  0.000000 11.05222 
1 1 1   11  -29    1 o  199.435   7.2307  458.750   33.004  434.649   44.902  487.071   48.675  193.531   10.156  204.839   10.400 -11.30840 14.53628 
1 1 1   11  -29    2 o  150.731   6.6857  262.005   23.044  252.423   31.113  273.649   34.298  147.533   9.2459  153.527   9.7962 -5.994370 13.47044 
1 1 1   11  -29    3 o  366.912   10.030  1558.39   84.284  1634.45  117.096  1476.62  121.413  374.201   13.673  355.022   14.951 19.17847 20.26087 
1 1 1   11  -29    4 o  149.796   6.6387  258.724   22.740  250.246   30.942  268.682   33.533  146.908   9.2345  152.163   9.6632 -5.254562 13.36608 
1 1 1   11  -29    5 o  112.450   9.7394  147.242   24.860   0.0000   0.0000  147.242   24.860  ?   ?   112.450   9.7394 0.000000 9.739443 
1 1 1   11  -29    6 f  270.198   11.933  849.138   73.730   0.0000   0.0000  849.138   73.730  ?   ?   270.198   11.933 0.000000 11.93260 
1 1 1   11  -29    7 o  265.506   8.1505  813.618   49.550  845.001   68.872  779.945   71.342  269.777   11.160  258.889   12.054 10.88776 16.42702 
1 1 1   11  -29    8 o  244.177   7.7716  687.849   43.447  685.428   60.239  690.473   62.722  243.006   10.841  243.783   11.254 -0.7766113 15.62582 
1 1 1   11  -29    9 o  179.263   6.8946  370.496   28.281  351.704   38.909  391.543   41.177  174.133   9.7863  183.754   9.8107 -9.621170 13.85717 
1 1 1   11  -29   10 o  208.959   7.2484  503.545   34.669  529.477   48.191  475.724   49.914  213.732   9.8620  202.342   10.800 11.39026 14.62514 
1 1 1   11  -29   11 o  168.610   9.8664  329.989   37.970   0.0000   0.0000  329.989   37.970  ?   ?   168.610   9.8664 0.000000 9.866368 
1 1 1   11  -29   12 o  121.980   6.4900  171.732   18.083  157.198   24.882  188.001   26.325  116.233   9.4188  127.239   9.0849 -11.00633 13.08622 
1 1 1   11  -29   13 o   48.967   10.592   28.846   11.544   28.846   11.544   0.0000   0.0000   48.967   10.592  ?   ?  0.000000 10.59244 
1 1 1   11  -29   14 o   90.504   9.2441   95.681   18.910   95.681   18.910   0.0000   0.0000   90.504   9.2441  ?   ?  0.000000 9.244066 
1 1 1   11  -29   15 o   88.652   6.4953   90.975   13.109  116.181   18.925   67.728   18.175   99.963   8.3344   75.664   10.783 24.29877 13.62842 
1 1 1   11  -29   16 f  199.505   7.0882  459.394   32.367  504.574   45.582  413.447   45.968  208.519   9.5611  188.413   10.686 20.10565 14.33912 
1 1 1   11  -29   17 o  150.674   9.6240  264.106   33.069   0.0000   0.0000  264.106   33.069  ?   ?   150.674   9.6240 0.000000 9.624024 
1 1 1   11  -29   18 o   46.065   8.3672   25.275   8.5105   17.548   10.652   38.914   14.152   38.495   11.319   56.867   11.254 -18.37271 15.96202 
1 1 1   11  -29   19 o  191.306   10.019  426.031   43.785   0.0000   0.0000  426.031   43.785  ?   ?   191.306   10.019 0.000000 10.01865 
1 1 1   11  -29   21 o  201.030   7.0860  467.283   32.605  403.422   45.145  536.915   47.140  185.740   10.647  214.742   9.6000 -29.00211 14.33586 
1 1 1   11  -29   22 o  142.727   6.7144  235.728   21.908  223.706   30.934  247.824   31.030  138.283   9.8222  145.718   9.3382 -7.435150 13.55274 
1 1 1   11  -29   23 o  175.430   9.9364  360.061   39.797   0.0000   0.0000  360.061   39.797  ?   ?   175.430   9.9364 0.000000 9.936430 
1 1 1   11  -29   24 o  156.887   6.7718  285.211   24.298  322.054   34.590  249.320   34.140  166.017   9.1236  145.619   10.293 20.39743 13.75470 
1 1 1   11  -29   25 o   63.198   8.4185   47.278   11.894   61.934   16.883   32.839   16.758   71.916   10.554   51.540   13.877 20.37616 17.43448 
1 1 1   11  -29   26 o   55.381   12.722   37.947   15.812   37.947   15.812   0.0000   0.0000   55.381   12.722  ?   ?  0.000000 12.72232 
1 1 1   11  -29   27 o   72.777   11.193   64.178   18.076   64.178   18.076   0.0000   0.0000   72.777   11.193  ?   ?  0.000000 11.19275 
1 1 1   11  -29   28 o   68.233   7.2586   54.864   11.180   49.249   15.703   60.636   15.920   63.424   11.210   70.928   10.074 -7.504402 15.07185 
1 1 1   11  -29   29 o   37.149   10.350   16.940   9.1410   37.993   13.898   0.8876   12.135   55.378   11.330   26.592   11.329 28.78596 16.02214 
1 1 1   11  -29   30 f  207.114   10.644  516.027   50.367   0.0000   0.0000  516.027   50.367  ?   ?   207.114   10.644 0.000000 10.64387 
1 1 1   11  -29   31 o   74.001   11.056   67.550   18.182   0.0000   0.0000   67.550   18.182  ?   ?    74.001   11.056 0.000000 11.05643 
1 1 1   11  -29   32 o  165.741   9.9367  332.326   37.581  332.326   37.581   0.0000   0.0000  165.741   9.9367  ?   ?  0.000000 9.936714 
1 1 1   11  -29   33 o   82.854   9.6526   83.937   17.991   83.937   17.991   0.0000   0.0000   82.854   9.6526  ?   ?  0.000000 9.652594 
1 1 1   11  -29   34 o   75.070   7.1642   67.360   12.180   54.012   17.600   79.628   16.873   64.618   12.331   80.599   9.3023 -15.98035 15.44605 
1 1 1   11  -29   35 o   44.521   10.032   25.278   9.9931   53.337   14.048  -3.4639   14.218   65.392   9.6618   25.846   11.590 39.54582 15.08906 
1 1 1   11  -29   36 o   69.313   7.7628   58.498   12.123   46.723   17.020   70.625   17.273   58.896   12.958   74.628   10.376 -15.73216 16.60093 
1 1 1   11  -29   37 o   98.537   9.5325  121.618   21.264  121.618   21.264   0.0000   0.0000   98.537   9.5325  ?   ?  0.000000 9.532462 
1 1 1   11  -29   38 o   16.167   7.8964 -16.2450   9.6342 -16.2450   9.6342   0.0000   0.0000   16.167   7.8964  ?   ?  0.000000 7.896392 
1 1 1   11  -28    0 o  101.704   8.6648  120.156   20.010  120.156   20.010   0.0000   0.0000  101.704   8.6648  ?   ?  0.000000 8.664772 
1 1 1   11  -28    1 o   36.184   11.442   14.945   10.627   14.945   10.627   0.0000   0.0000   36.184   11.442  ?   ?  0.000000 11.44184 
1 1 1   11  -28    2 o  229.251   7.6307  605.914   40.047  603.740   54.600  608.446   58.916  228.260   10.462  228.955   11.259 -0.6947174 15.36975 
1 1 1   11  -28    3 f   83.336   6.6588   80.392   12.615   95.740   16.941   61.285   18.902   90.780   8.2298   71.792   11.901 18.98763 14.46964 
1 1 1   11  -28    4 o  168.924   6.8150  328.816   26.337  313.349   35.812  347.035   38.867  164.475   9.5389  173.061   9.8373 -8.587021 13.70271 
1 1 1   11  -28    5 o  111.545   6.4056  143.548   16.311  124.723   22.162  165.795   24.093  103.527   9.4421  119.576   8.8518 -16.04901 12.94242 
1 1 1   11  -28    6 o  202.781   10.545  476.739   48.852   0.0000   0.0000  476.739   48.852  ?   ?   202.781   10.545 0.000000 10.54501 
1 1 1   11  -28    7 o  162.683   9.8199  306.780   36.452   0.0000   0.0000  306.780   36.452  ?   ?   162.683   9.8199 0.000000 9.819888 
1 1 1   11  -28    8 o   43.754   8.4545   22.811   8.1733   24.256   11.502   21.337   11.616   44.903   11.210   42.262   11.627 2.641380 16.15037 
1 1 1   11  -28    9 o  257.855   7.9422  766.758   46.892  730.713   65.068  805.706   67.637  250.924   11.341  263.543   11.221 -12.61954 15.95396 
1 1 1   11  -28   10 o  350.604   9.5355  1420.63   76.570  1371.52  107.026  1472.12  109.592  343.018   13.638  355.464   13.473 -12.44559 19.17056 
1 1 1   11  -28   11 o  235.633   7.6157  640.191   41.084  663.660   57.137  615.068   59.116  239.303   10.440  230.157   11.238 9.145721 15.33954 
1 1 1   11  -28   12 o  281.175   8.3046  912.377   53.471  895.468   74.640  930.204   76.638  277.613   11.755  282.927   11.842 -5.313995 16.68572 
1 1 1   11  -28   13 o   97.080   8.9765  109.708   19.751   0.0000   0.0000  109.708   19.751  ?   ?    97.080   8.9765 0.000000 8.976512 
1 1 1   11  -28   14 o  206.856   7.1638  493.361   33.920  529.827   47.601  455.741   48.348  213.850   9.7353  198.082   10.687 15.76822 14.45622 
1 1 1   11  -28   15 o  301.593   12.211  1059.02   84.251  1059.02   84.251   0.0000   0.0000  301.593   12.211  ?   ?  0.000000 12.21101 
1 1 1   11  -28   16 o  153.708   9.0034  273.884   31.586  273.884   31.586   0.0000   0.0000  153.708   9.0034  ?   ?  0.000000 9.003383 
1 1 1   11  -28   17 o  286.848   8.3656  950.741   54.952  1002.58   77.140  897.335   78.301  293.540   11.486  277.359   12.346 16.18051 16.86222 
1 1 1   11  -28   18 o   13.229   6.2582  -5.9425   5.0249  -6.8391   5.7278  -2.9471   10.469   14.088   6.6698   23.077   10.168 -8.988647 12.16078 
1 1 1   11  -28   19 o  155.395   9.0565  280.314   32.123  280.314   32.123   0.0000   0.0000  155.395   9.0565  ?   ?  0.000000 9.056474 
1 1 1   11  -28   20 o  103.940   9.5539  126.222   22.510   0.0000   0.0000  126.222   22.510  ?   ?   103.940   9.5539 0.000000 9.553857 
1 1 1   11  -28   21 o  126.115   9.4860  185.402   27.224   0.0000   0.0000  185.402   27.224  ?   ?   126.115   9.4860 0.000000 9.485979 
1 1 1   11  -28   22 o  178.729   9.9419  372.166   40.574   0.0000   0.0000  372.166   40.574  ?   ?   178.729   9.9419 0.000000 9.941940 
1 1 1   11  -28   23 o   53.331   7.3562   33.469   8.7544   33.240   10.829   33.901   14.872   52.764   9.2922   52.746   12.493 0.1762390E-01 15.56997 
1 1 1   11  -28   24 f  156.035   6.8182  281.737   24.330  293.951   34.267  269.322   34.550  158.702   9.4618  151.728   9.9885 6.974197 13.75851 
1 1 1   11  -28   25 o   98.285   6.6236  112.102   14.837  106.967   20.913  117.304   21.052   95.321   9.7057   99.969   9.2923 -4.648010 13.43680 
1 1 1   11  -28   26 o  298.898   8.7160  1040.86   59.659  1055.55   83.925  1025.84   84.824  298.639   12.285  294.154   12.608 4.485413 17.60361 
1 1 1   11  -28   27 o  188.472   10.090  417.949   43.437  417.949   43.437   0.0000   0.0000  188.472   10.090  ?   ?  0.000000 10.09013 
1 1 1   11  -28   28 o  179.566   9.8015  380.130   40.195  380.130   40.195   0.0000   0.0000  179.566   9.8015  ?   ?  0.000000 9.801528 
1 1 1   11  -28   29 o  170.642   6.9676  339.329   27.199  317.972   38.102  361.522   38.839  163.644   10.207  174.799   9.7308 -11.15526 14.10250 
1 1 1   11  -28   30 o   45.875   10.051   25.883   10.278   34.497   14.712   17.671   14.364   52.468   12.424   39.145   13.352 13.32235 18.23808 
1 1 1   11  -28   31 o   96.771   6.7750  109.810   14.935  102.129   21.508  116.962   20.754   91.925   10.388   98.948   9.2570 -7.023071 13.91417 
1 1 1   11  -28   32 o   69.095   11.276   59.111   17.245   0.0000   0.0000   59.111   17.245  ?   ?    69.095   11.276 0.000000 11.27565 
1 1 1   11  -28   33 o   28.847   9.9028   9.3617   7.9047  -1.7190   12.468   16.809   10.222   25.349   11.136   36.841   11.151 -11.49223 15.75882 
1 1 1   11  -28   34 o   30.951   11.992   8.7099   12.134   8.7099   12.134   0.0000   0.0000   30.951   11.992  ?   ?  0.000000 11.99185 
1 1 1   11  -28   35 o   24.891   9.8418   4.7849   8.3128   2.2059   11.857   7.2781   11.658   26.541   11.249   29.479   11.655 -2.938349 16.19800 
1 1 1   11  -28   36 o   64.496   10.638   52.721   15.181   52.721   15.181   0.0000   0.0000   64.496   10.638  ?   ?  0.000000 10.63774 
1 1 1   11  -28   37 o   60.204   7.5689   44.136   10.216   23.972   14.144   66.127   14.771   42.251   13.178   73.042   9.0126 -30.79102 15.96499 
1 1 1   11  -28   38 o   58.868   12.037   46.230   15.696   46.230   15.696   0.0000   0.0000   58.868   12.037  ?   ?  0.000000 12.03744 
1 1 1   11  -28   39 o   41.501   12.817   23.614   13.417   23.614   13.417   0.0000   0.0000   41.501   12.817  ?   ?  0.000000 12.81691 
1 1 1   11  -27    0 o   69.912   7.0120   56.787   11.087   62.310   14.837   49.806   16.682   72.958   9.0662   64.626   11.690 8.331566 14.79382 
1 1 1   11  -27    1 o  177.367   9.4138  363.932   38.140  363.932   38.140   0.0000   0.0000  177.367   9.4138  ?   ?  0.000000 9.413787 
1 1 1   11  -27    2 o  280.933   11.624  915.057   74.700  915.057   74.700   0.0000   0.0000  280.933   11.624  ?   ?  0.000000 11.62412 
1 1 1   11  -27    3 o  156.258   6.6554  281.272   23.786  261.698   32.204  304.769   35.284  150.333   9.3913  162.254   9.5280 -11.92108 13.37830 
1 1 1   11  -27    4 o  140.646   6.5446  227.930   21.043  235.377   28.553  219.074   31.135  142.638   8.7745  137.404   9.9517 5.233459 13.26753 
1 1 1   11  -27    5 o   87.856   6.4487   89.214   12.897   88.994   17.565   89.471   18.999   87.421   8.8881   87.540   9.6257 -0.1184845 13.10167 
1 1 1   11  -27    6 o  384.667   10.229  1710.16   90.126  1714.12  125.727  1705.97  129.261  383.600   14.322  382.491   14.769 1.108765 20.57341 
1 1 1   11  -27    7 o   98.487   9.3420  112.875   20.840   0.0000   0.0000  112.875   20.840  ?   ?    98.487   9.3420 0.000000 9.342015 
1 1 1   11  -27    8 o  279.091   11.997  903.923   76.575   0.0000   0.0000  903.923   76.575  ?   ?   279.091   11.997 0.000000 11.99653 
1 1 1   11  -27    9 o   79.987   10.093   75.035   18.096   0.0000   0.0000   75.035   18.096  ?   ?    79.987   10.093 0.000000 10.09287 
1 1 1   11  -27   10 o  224.760   7.4056  582.076   38.105  545.511   52.801  621.817   55.047  216.968   10.648  231.739   10.388 -14.77048 14.87613 
1 1 1   11  -27   11 o  177.591   6.7764  363.309   27.537  368.549   38.316  357.712   39.604  178.462   9.3986  175.725   9.8708 2.736847 13.62961 
1 1 1   11  -27   12 o  110.780   6.2699  141.550   15.858  158.126   22.398  124.891   22.455  116.829   8.4195  103.578   9.5646 13.25077 12.74246 
1 1 1   11  -27   13 o  169.368   6.7008  330.506   25.966  380.762   36.447  278.708   37.002  181.486   8.7864  154.902   10.482 26.58386 13.67723 
1 1 1   11  -27   14 f  254.054   7.8698  744.318   45.779  851.781   64.270  633.642   65.223  271.205   10.356  233.365   12.235 37.84029 16.02928 
1 1 1   11  -27   15 o  153.980   6.4194  273.194   22.610  262.598   31.434  284.552   32.546  150.551   9.1512  156.749   9.0963 -6.198456 12.90302 
1 1 1   11  -27   16 o  131.610   8.6021  200.669   25.811  200.669   25.811   0.0000   0.0000  131.610   8.6021  ?   ?  0.000000 8.602077 
1 1 1   11  -27   17 o   70.029   8.7484   57.464   13.739   57.464   13.739   0.0000   0.0000   70.029   8.7484  ?   ?  0.000000 8.748448 
1 1 1   11  -27   18 o  213.245   10.069  527.445   49.083  527.445   49.083   0.0000   0.0000  213.245   10.069  ?   ?  0.000000 10.06894 
1 1 1   11  -27   19 o  218.930   7.2377  552.882   36.275  541.714   50.800  564.502   51.817  216.010   10.288  220.519   10.278 -4.509109 14.54280 
1 1 1   11  -27   20 o  113.688   9.4975  150.584   24.527   0.0000   0.0000  150.584   24.527  ?   ?   113.688   9.4975 0.000000 9.497487 
1 1 1   11  -27   21 o  231.761   10.740  625.011   56.905   0.0000   0.0000  625.011   56.905  ?   ?   231.761   10.740 0.000000 10.73965 
1 1 1   11  -27   22 o  153.896   9.4268  275.406   33.098   0.0000   0.0000  275.406   33.098  ?   ?   153.896   9.4268 0.000000 9.426842 
1 1 1   11  -27   23 o  146.312   6.4146  247.142   21.463  224.143   29.703  272.271   31.049  138.745   9.3940  153.096   8.8849 -14.35049 12.93016 
1 1 1   11  -27   24 o   40.139   8.9202   19.392   7.9951   18.601   9.7049   21.062   14.105   39.312   10.550   42.395   13.149 -3.082932 16.85837 
1 1 1   11  -27   25 o  115.142   6.4894  153.422   17.060  160.313   23.900  146.264   24.360  117.212   8.9624  111.780   9.5991 5.432442 13.13269 
1 1 1   11  -27   26 o  161.457   6.8672  301.745   25.360  308.704   35.607  294.581   36.126  162.564   9.5974  158.668   9.9826 3.896790 13.84779 
1 1 1   11  -27   27 o  157.829   6.8489  288.620   24.721  287.899   34.683  289.364   35.246  156.792   9.6968  157.145   9.8331 -0.3527374 13.81004 
1 1 1   11  -27   28 o  307.497   8.8599  1103.36   62.390  1058.79   87.715  1149.00   88.760  298.312   12.857  311.116   12.470 -12.80429 17.91094 
1 1 1   11  -27   29 o  144.393   9.3536  245.231   30.795  245.231   30.795   0.0000   0.0000  144.393   9.3536  ?   ?  0.000000 9.353588 
1 1 1   11  -27   30 o   42.309   9.9318   21.926   9.4669   24.549   12.655   18.592   14.266   44.571   12.084   39.992   13.305 4.578999 17.97357 
1 1 1   11  -27   31 o   41.328   10.655   21.087   10.160   24.934   14.311   17.178   14.426   44.812   13.105   38.844   13.376 5.968426 18.72594 
1 1 1   11  -27   32 o  130.908   6.6889  200.327   20.007  210.037   28.397  190.756   28.192  132.819   9.3869  126.330   9.8116 6.489502 13.57866 
1 1 1   11  -27   33 o   91.735   10.236  102.029   21.160   0.0000   0.0000  102.029   21.160  ?   ?    91.735   10.236 0.000000 10.23596 
1 1 1   11  -27   34 o   32.103   10.609   12.123   9.0746   10.278   12.787   13.996   12.880   32.620   12.393   35.338   12.604 -2.717903 17.67566 
1 1 1   11  -27   35 o   35.261   9.5572   15.507   7.9169   14.325   11.280   16.654   11.115   34.770   11.832   36.725   11.712 -1.954868 16.64841 
1 1 1   11  -27   36 o   35.311   10.009   15.679   8.4721   21.555   11.045   7.2821   13.204   40.970   11.363   30.606   12.303 10.36408 16.74773 
1 1 1   11  -27   37 o   69.401   7.3916   58.029   11.579   55.703   15.535   60.937   17.368   66.374   10.564   68.989   11.378 -2.614632 15.52597 
1 1 1   11  -27   38 o   26.462   10.074   6.8452   8.4596   3.1586   11.894   10.620   12.035   26.780   11.304   31.620   12.020 -4.839607 16.50055 
1 1 1   11  -27   39 o   34.132   12.332   14.158   12.376   14.158   12.376   0.0000   0.0000   34.132   12.332  ?   ?  0.000000 12.33212 
1 1 1   11  -27   40 o   42.193   12.814   24.491   13.483   24.491   13.483   0.0000   0.0000   42.193   12.814  ?   ?  0.000000 12.81394 
1 1 1   11  -26    0 o  259.735   8.1467  777.527   48.448  833.891   66.326  713.055   70.937  268.445   10.800  247.786   12.529 20.65860 16.54099 
1 1 1   11  -26    1 o  195.531   7.1417  440.314   31.959  444.021   43.409  435.926   47.225  195.965   9.6928  193.990   10.660 1.975189 14.40793 
1 1 1   11  -26    2 o  244.639   10.747  692.559   60.123  692.559   60.123   0.0000   0.0000  244.639   10.747  ?   ?  0.000000 10.74675 
1 1 1   11  -26    3 o  210.890   10.023  514.288   48.316  514.288   48.316   0.0000   0.0000  210.890   10.023  ?   ?  0.000000 10.02261 
1 1 1   11  -26    4 o  190.648   9.6274  420.192   41.940  420.192   41.940   0.0000   0.0000  190.648   9.6274  ?   ?  0.000000 9.627412 
1 1 1   11  -26    5 o  187.026   6.8998  402.725   29.532  338.972   40.283  476.804   43.422  171.068   10.320  203.163   9.3483 -32.09589 13.92449 
1 1 1   11  -26    6 o  126.298   6.3712  183.785   18.387  187.013   25.140  180.072   26.962  127.128   8.6783  124.615   9.5099 2.512680 12.87444 
1 1 1   11  -26    7 o  143.658   6.5480  237.710   21.508  256.847   29.781  216.846   31.095  149.065   8.7534  136.739   9.9885 12.32648 13.28128 
1 1 1   11  -26    8 o  155.031   6.5619  276.766   23.268  273.182   32.086  280.740   33.793  153.687   9.1485  155.750   9.5098 -2.063278 13.19590 
1 1 1   11  -26    9 o   99.809   9.5422  115.911   21.568   0.0000   0.0000  115.911   21.568  ?   ?    99.809   9.5422 0.000000 9.542235 
1 1 1   11  -26   10 o  172.286   9.8499  343.572   38.740   0.0000   0.0000  343.572   38.740  ?   ?   172.286   9.8499 0.000000 9.849872 
1 1 1   11  -26   11 o  117.849   6.2397  160.066   16.797  160.552   23.628  159.569   23.884  117.709   8.8203  117.327   8.9474 0.3814774 12.56395 
1 1 1   11  -26   12 o  178.005   6.7778  364.902   27.608  433.239   38.754  294.489   39.338  193.692   8.7504  159.262   10.839 34.42963 13.93056 
1 1 1   11  -26   13 o  136.107   6.3680  213.430   19.814  247.287   27.884  178.897   28.161  146.274   8.3502  124.086   9.9838 22.18757 13.01550 
1 1 1   11  -26   14 o  182.909   6.7191  385.296   28.126  381.685   39.210  389.124   40.367  181.630   9.4494  183.363   9.6371 -1.732269 13.49686 
1 1 1   11  -26   15 o  350.243   9.4609  1416.89   75.893  1388.11  106.531  1446.55  108.146  345.309   13.484  352.545   13.406 -7.235657 19.01363 
1 1 1   11  -26   16 o  218.895   7.2414  552.140   36.288  601.932   50.814  500.318   51.839  228.083   9.7408  207.645   10.929 20.43898 14.63964 
1 1 1   11  -26   17 o  125.557   8.6059  182.654   24.621  182.654   24.621   0.0000   0.0000  125.557   8.6059  ?   ?  0.000000 8.605854 
1 1 1   11  -26   18 o  152.648   8.8898  269.811   30.974  269.811   30.974   0.0000   0.0000  152.648   8.8898  ?   ?  0.000000 8.889818 
1 1 1   11  -26   19 o  193.626   6.8791  432.107   30.486  451.900   42.651  411.430   43.593  197.542   9.4455  188.320   10.135 9.221497 13.85411 
1 1 1   11  -26   20 o   81.093   8.6955   76.767   15.913   0.0000   0.0000   76.767   15.913  ?   ?    81.093   8.6955 0.000000 8.695488 
1 1 1   11  -26   21 o  131.323   6.2787  198.908   18.847  195.776   26.035  202.356   27.320  129.896   8.7950  132.018   9.0823 -2.121979 12.64286 
1 1 1   11  -26   22 o   82.077   6.4699   78.037   12.075   82.165   15.901   72.411   18.560   83.945   8.3743   78.327   10.609 5.618103 13.51579 
1 1 1   11  -26   23 f   94.147   9.2711  103.559   19.750   0.0000   0.0000  103.559   19.750  ?   ?    94.147   9.2711 0.000000 9.271072 
1 1 1   11  -26   24 o  202.509   7.0769  473.560   32.804  380.162   45.267  576.847   47.603  180.445   10.995  222.940   9.3350 -42.49483 14.42349 
1 1 1   11  -26   25 o   53.173   7.6786   33.318   9.0892   38.008   11.225   24.389   15.489   56.618   8.9454   45.360   13.725 11.25816 16.38312 
1 1 1   11  -26   26 o  153.914   6.7931  273.854   23.910  264.075   33.595  283.891   34.036  150.447   9.7941  156.076   9.5586 -5.628448 13.68540 
1 1 1   11  -26   27 o  100.035   6.7499  116.067   15.389  116.373   22.267  115.787   21.291   99.504   9.8924   99.355   9.4620 0.1491394 13.68906 
1 1 1   11  -26   28 o  212.718   7.3318  524.345   35.700  512.852   50.367  535.947   50.607  209.166   10.538  213.918   10.350 -4.751770 14.77091 
1 1 1   11  -26   29 o   90.469   7.0046   95.327   14.414  110.932   20.996   81.418   19.823   97.008   9.5657   82.655   10.714 14.35354 14.36271 
1 1 1   11  -26   30 o   35.747   12.938   13.010   13.629   13.010   13.629   0.0000   0.0000   35.747   12.938  ?   ?  0.000000 12.93791 
1 1 1   11  -26   31 o  131.149   6.6594  200.140   19.956  209.957   27.571  189.339   28.922  133.499   9.0628  126.343   10.069 7.156090 13.54677 
1 1 1   11  -26   32 o  126.806   9.2959  190.552   26.835  190.552   26.835   0.0000   0.0000  126.806   9.2959  ?   ?  0.000000 9.295943 
1 1 1   11  -26   33 o   59.889   7.9815   42.789   10.685   35.989   14.235   51.566   16.172   53.656   11.886   64.702   11.315 -11.04623 16.41093 
1 1 1   11  -26   34 f   91.154   9.7071  100.172   19.973   0.0000   0.0000  100.172   19.973  ?   ?    91.154   9.7071 0.000000 9.707067 
1 1 1   11  -26   35 o   90.458   10.313   99.878   21.004   0.0000   0.0000   99.878   21.004  ?   ?    90.458   10.313 0.000000 10.31292 
1 1 1   11  -26   36 o   82.965   6.9639   81.616   13.123   91.359   17.803   70.024   19.418   86.837   9.0772   74.567   11.748 12.27026 14.84629 
1 1 1   11  -26   37 o   52.780   8.4061   34.119   9.8302   33.794   13.173   34.528   14.767   51.237   11.498   51.311   12.639 -0.7382202E-01 17.08620 
1 1 1   11  -26   38 o   46.193   9.1918   26.780   9.3911   17.343   12.451   39.232   14.303   37.125   12.432   54.890   11.723 -17.76566 17.08702 
1 1 1   11  -26   39 o   25.451   9.5589   6.4859   7.5578   6.7555   9.7833   6.0869   11.902   27.375   10.721   28.507   11.600 -1.132206 15.79620 
1 1 1   11  -26   40 o   20.583   9.1493  -1.8236   8.6582  -1.8236   8.6582   0.0000   0.0000   20.583   9.1493  ?   ?  0.000000 9.149287 
1 1 1   11  -26   41 o   61.803   10.707   49.826   14.620   49.826   14.620   0.0000   0.0000   61.803   10.707  ?   ?  0.000000 10.70667 
1 1 1   11  -25    0 o  306.407   8.8694  1082.26   62.235  1095.54   85.571  1067.36   90.678  307.518   12.162  303.283   13.073 4.235474 17.85571 
1 1 1   11  -25    1 f   69.550   6.7551   56.118   10.635   38.288   13.907   81.229   16.504   56.623   11.111   83.539   8.7476 -26.91569 14.14088 
1 1 1   11  -25    2 o  229.222   7.5280  604.938   39.505  576.660   53.923  637.700   58.040  223.310   10.563  234.809   10.811 -11.49846 15.11517 
1 1 1   11  -25    3 o  384.096   10.108  1702.40   88.924  1563.77  123.489  1851.70  128.157  366.736   14.718  399.378   14.019 -32.64240 20.32671 
1 1 1   11  -25    4 o  321.956   12.618  1200.96   92.949  1200.96   92.949   0.0000   0.0000  321.956   12.618  ?   ?  0.000000 12.61801 
1 1 1   11  -25    5 o  243.193   10.685  683.670   59.424  683.670   59.424   0.0000   0.0000  243.193   10.685  ?   ?  0.000000 10.68501 
1 1 1   11  -25    6 o  191.223   6.9995  420.871   30.632  423.849   42.177  417.548   44.561  191.546   9.6362  190.013   10.268 1.532959 14.08144 
1 1 1   11  -25    7 o   79.019   6.3991   72.207   11.493   69.865   15.771   74.858   16.782   77.368   9.0639   80.082   9.3150 -2.714470 12.99709 
1 1 1   11  -25    8 o  100.701   6.2602  116.947   14.380  110.891   19.808  123.698   20.911   97.729   8.9401  103.265   8.9207 -5.536102 12.62952 
1 1 1   11  -25    9 o  296.597   8.5478  1013.50   58.059  1026.06   80.919  1000.18   83.349  297.726   11.880  293.812   12.403 3.914551 17.17422 
1 1 1   11  -25   10 o  252.144   11.233  735.660   64.765   0.0000   0.0000  735.660   64.765  ?   ?   252.144   11.233 0.000000 11.23268 
1 1 1   11  -25   11 o  355.059   13.752  1463.88  111.727   0.0000   0.0000  1463.88  111.727  ?   ?   355.059   13.752 0.000000 13.75245 
1 1 1   11  -25   12 o  156.744   6.5320  282.855   23.420  326.556   32.848  237.675   33.400  168.188   8.5476  143.166   10.244 25.02138 13.34198 
1 1 1   11  -25   13 o  187.710   6.7868  405.612   29.156  405.044   40.546  406.220   41.958  187.198   9.4790  187.416   9.7997 -0.2187195 13.63399 
1 1 1   11  -25   14 o  282.369   8.2283  918.857   53.206  893.171   74.465  945.649   76.050  277.619   11.727  285.695   11.636 -8.076752 16.52029 
1 1 1   11  -25   15 o  346.901   9.3794  1388.86   74.522  1346.63  104.599  1432.39  106.198  340.362   13.432  351.125   13.217 -10.76257 18.84429 
1 1 1   11  -25   16 o  330.433   12.831  1268.36   97.007  1268.36   97.007   0.0000   0.0000  330.433   12.831  ?   ?  0.000000 12.83055 
1 1 1   11  -25   17 o  299.758   8.5222  1036.44   58.503  1006.20   82.002  1067.80   83.490  294.385   12.177  303.323   12.031 -8.937744 17.11787 
1 1 1   11  -25   18 o  133.142   6.1740  204.236   18.793  194.283   26.211  214.766   26.959  129.488   8.8838  136.205   8.6792 -6.716705 12.41976 
1 1 1   11  -25   20 o  446.336   11.396  2310.72  116.507  2553.77  164.279  2064.77  165.255  467.003   15.366  418.706   17.254 48.29663 23.10397 
1 1 1   11  -25   21 o  249.224   7.6849  716.445   43.854  723.100   61.603  709.607   62.443  249.624   10.790  247.207   11.047 2.417099 15.44217 
1 1 1   11  -25   22 o  184.231   6.8350  391.306   28.817  334.183   39.781  454.376   41.800  169.592   10.280  198.086   9.2305 -28.49382 13.81628 
1 1 1   11  -25   23 f  221.014   7.2874  563.541   36.872  558.727   51.520  568.596   52.793  219.369   10.273  221.256   10.438 -1.887451 14.64545 
1 1 1   11  -25   24 o   45.445   11.996   24.906   12.678   0.0000   0.0000   24.906   12.678  ?   ?    45.445   11.996 0.000000 11.99563 
1 1 1   11  -25   25 o  104.384   9.8818  127.426   23.365   0.0000   0.0000  127.426   23.365  ?   ?   104.384   9.8818 0.000000 9.881806 
1 1 1   11  -25   26 o  167.004   6.7183  322.052   25.668  273.986   35.135  377.067   37.589  153.297   10.053  180.186   9.1298 -26.88928 13.58033 
1 1 1   11  -25   27 o   73.247   7.4225   62.584   12.292   53.592   18.209   70.111   16.660   66.671   12.369   77.143   9.6298 -10.47196 15.67580 
1 1 1   11  -25   28 o  153.431   9.6133  274.747   33.643  274.747   33.643   0.0000   0.0000  153.431   9.6133  ?   ?  0.000000 9.613297 
1 1 1   11  -25   29 o  162.260   6.8083  304.771   25.269  316.635   35.852  293.060   35.620  164.626   9.5407  158.253   9.8676 6.372391 13.72565 
1 1 1   11  -25   30 o   97.685   6.8290  110.933   15.196  116.221   21.937  106.055   21.071   99.290   9.7640   94.786   9.8400 4.503624 13.86229 
1 1 1   11  -25   31 o   60.922   12.411   45.549   16.744   45.549   16.744   0.0000   0.0000   60.922   12.411  ?   ?  0.000000 12.41111 
1 1 1   11  -25   32 o   27.373   11.596   1.1978   12.590   1.1978   12.590   0.0000   0.0000   27.373   11.596  ?   ?  0.000000 11.59574 
1 1 1   11  -25   33 o  212.061   7.4494  525.518   36.158  531.737   50.651  519.056   51.633  211.344   10.487  208.541   10.837 2.803116 15.08087 
1 1 1   11  -25   34 o   79.510   7.1629   74.431   12.916   80.038   18.903   69.520   17.689   81.347   10.372   75.697   10.474 5.650131 14.74073 
1 1 1   11  -25   35 o   34.369   12.599   12.362   12.984   0.0000   0.0000   12.362   12.984  ?   ?    34.369   12.599 0.000000 12.59932 
1 1 1   11  -25   36 o   50.066   12.831   32.256   14.793   0.0000   0.0000   32.256   14.793  ?   ?    50.066   12.831 0.000000 12.83129 
1 1 1   11  -25   37 f  114.340   6.6818  154.217   17.438  142.593   23.844  167.583   25.568  108.247   9.7116  117.499   9.5751 -9.251862 13.63807 
1 1 1   11  -25   38 o   53.880   11.354   37.237   13.582   37.237   13.582   0.0000   0.0000   53.880   11.354  ?   ?  0.000000 11.35446 
1 1 1   11  -25   39 o   28.481   9.9006   9.3278   7.9108   3.1077   10.261   18.441   12.420   25.423   10.600   37.980   12.404 -12.55700 16.31637 
1 1 1   11  -25   40 o   66.359   7.6321   53.612   11.399   54.861   16.490   52.468   15.775   64.877   11.509   63.595   11.231 1.281971 16.08094 
1 1 1   11  -25   41 o   25.272   10.834   1.8213   11.224   1.8213   11.224   0.0000   0.0000   25.272   10.834  ?   ?  0.000000 10.83422 
1 1 1   11  -24    0 o  176.134   6.8964  357.064   27.792  368.153   37.516  343.577   41.374  178.570   9.1956  172.293   10.525 6.276428 13.97653 
1 1 1   11  -24    1 o  371.894   10.046  1594.98   85.573  1638.36  118.653  1547.97  123.530  375.916   13.792  365.072   14.791 10.84415 20.22348 
1 1 1   11  -24    2 o   25.346   8.7007   6.7265   6.1020   5.6923   8.2100   8.0028   9.1208   26.294   9.9437   29.123   10.578 -2.828926 14.51773 
1 1 1   11  -24    3 o  277.340   8.2605  885.525   52.461  851.372   72.171  923.785   76.389  271.347   11.629  282.632   11.816 -11.28485 16.57874 
1 1 1   11  -24    4 o   81.619   6.3394   76.973   11.769   69.282   15.676   86.905   17.815   77.064   9.0455   86.416   9.1306 -9.352432 12.85254 
1 1 1   11  -24    5 o  114.076   8.5084  150.527   22.090  150.527   22.090   0.0000   0.0000  114.076   8.5084  ?   ?  0.000000 8.508400 
1 1 1   11  -24    6 o  317.843   12.466  1168.73   90.659  1168.73   90.659   0.0000   0.0000  317.843   12.466  ?   ?  0.000000 12.46642 
1 1 1   11  -24    7 o  252.706   7.7930  734.904   45.092  697.610   62.399  775.664   65.234  245.696   11.107  259.121   11.007 -13.42546 15.63725 
1 1 1   11  -24    8 o  288.243   8.3770  956.504   55.295  930.168   76.876  984.733   79.593  283.623   11.850  291.822   11.923 -8.198578 16.80974 
1 1 1   11  -24    9 o   84.621   6.2882   82.695   12.111  110.681   17.249   55.484   17.009   97.811   7.7563   68.480   11.223 29.33085 13.64244 
1 1 1   11  -24   10 f  336.319   9.2501  1303.25   71.250  1358.67   99.661  1245.32  101.902  342.618   12.711  327.766   13.591 14.85181 18.60881 
1 1 1   11  -24   11 o  355.739   13.753  1467.34  111.950   0.0000   0.0000  1467.34  111.950  ?   ?   355.739   13.753 0.000000 13.75344 
1 1 1   11  -24   12 o  394.045   14.756  1803.56  133.062   0.0000   0.0000  1803.56  133.062  ?   ?   394.045   14.756 0.000000 14.75632 
1 1 1   11  -24   13 o  149.376   9.1789  257.941   31.280   0.0000   0.0000  257.941   31.280  ?   ?   149.376   9.1789 0.000000 9.178897 
1 1 1   11  -24   14 o  106.248   5.9661  130.071   14.473  136.715   20.175  123.026   20.774  108.697   8.1561  102.983   8.8862 5.713730 12.06177 
1 1 1   11  -24   15 o  130.495   8.5780  196.907   25.519  196.907   25.519   0.0000   0.0000  130.495   8.5780  ?   ?  0.000000 8.577978 
1 1 1   11  -24   16 o  182.847   6.7211  384.845   28.125  414.643   39.263  353.442   40.306  189.482   9.0651  174.740   10.105 14.74213 13.57525 
1 1 1   11  -24   17 o  194.936   6.8554  437.495   30.588  420.986   42.695  454.906   43.844  190.777   9.7950  198.355   9.6712 -7.577866 13.76492 
1 1 1   11  -24   18 o  152.288   9.1688  268.375   31.861   0.0000   0.0000  268.375   31.861  ?   ?   152.288   9.1688 0.000000 9.168799 
1 1 1   11  -24   19 o  415.078   10.719  1993.20  101.912  2087.37  143.535  1897.45  144.724  423.010   14.824  402.855   15.701 20.15494 21.59361 
1 1 1   11  -24   20 o  214.698   10.058  533.731   49.368  533.731   49.368   0.0000   0.0000  214.698   10.058  ?   ?  0.000000 10.05842 
1 1 1   11  -24   22 o  246.184   7.6081  698.892   42.886  673.227   60.149  725.430   61.164  240.847   10.922  250.092   10.693 -9.244812 15.28525 
1 1 1   11  -24   23 o  221.878   7.2495  567.632   36.825  586.164   51.629  548.440   52.539  224.872   10.040  217.367   10.575 7.504959 14.58242 
1 1 1   11  -24   24 o  197.260   6.9954  448.718   31.584  370.049   43.628  535.349   45.782  178.361   10.719  215.002   9.3108 -36.64133 14.19850 
1 1 1   11  -24   25 o   29.672   12.011   4.4326   12.683   0.0000   0.0000   4.4326   12.683  ?   ?    29.672   12.011 0.000000 12.01148 
1 1 1   11  -24   26 o  132.060   9.6053  203.049   28.880   0.0000   0.0000  203.049   28.880  ?   ?   132.060   9.6053 0.000000 9.605322 
1 1 1   11  -24   27 o   97.082   6.3260  109.030   14.002   95.802   18.873  125.226   20.884   90.484   9.2275  103.642   8.8750 -13.15746 12.80282 
1 1 1   11  -24   28 o  125.043   6.3418  180.651   18.120  151.896   24.755  213.836   26.594  114.029   9.5577  135.645   8.5964 -21.61617 12.85487 
1 1 1   11  -24   29 f   87.233   6.7222   88.328   13.339   78.023   18.684   99.042   19.051   81.250   10.259   91.937   9.1610 -10.68777 13.75407 
1 1 1   11  -24   30 o  134.056   6.5458  207.999   20.055  219.280   28.110  196.303   28.622  137.074   8.9952  129.467   9.7146 7.607361 13.23961 
1 1 1   11  -24   31 o   20.007   8.7795  -1.8166   7.7306   4.6164   10.043 -11.1702   12.110   27.075   10.781   21.447   10.009 5.628269 14.71102 
1 1 1   11  -24   32 o   56.903   12.707   39.924   16.156   39.924   16.156   0.0000   0.0000   56.903   12.707  ?   ?  0.000000 12.70675 
1 1 1   11  -24   33 o  156.053   9.7200  287.479   34.600  287.479   34.600   0.0000   0.0000  156.053   9.7200  ?   ?  0.000000 9.720017 
1 1 1   11  -24   34 o  132.316   6.6899  204.141   20.226  217.062   28.671  191.338   28.538  135.400   9.2932  126.816   9.8948 8.584412 13.57460 
1 1 1   11  -24   35 o   18.342   8.4167  -5.4434   8.0450  -1.6470   11.581  -8.9837   11.184   24.662   10.786   20.944   9.7212 3.718491 14.52026 
1 1 1   11  -24   36 o   49.820   12.862   31.659   14.790   0.0000   0.0000   31.659   14.790  ?   ?    49.820   12.862 0.000000 12.86194 
1 1 1   11  -24   37 f   86.143   10.478   90.948   20.267   0.0000   0.0000   90.948   20.267  ?   ?    86.143   10.478 0.000000 10.47838 
1 1 1   11  -24   38 o   98.710   6.9595  115.396   15.647  138.492   21.839   91.031   22.431  107.077   8.9795   85.070   11.821 22.00672 14.84452 
1 1 1   11  -24   39 o   26.031   11.089   1.7501   11.626   1.7501   11.626   0.0000   0.0000   26.031   11.089  ?   ?  0.000000 11.08928 
1 1 1   11  -24   40 o   36.530   10.039   17.056   8.6660   25.274   13.018   10.516   11.613   43.649   12.419   31.461   11.842 12.18800 17.16011 
1 1 1   11  -24   41 o   47.845   12.999   31.242   14.625   0.0000   0.0000   31.242   14.625  ?   ?    47.845   12.999 0.000000 12.99904 
1 1 1   11  -24   42 o   39.592   11.618   20.920   11.232   20.920   11.232   0.0000   0.0000   39.592   11.618  ?   ?  0.000000 11.61830 
1 1 1   11  -24   43 o   67.271   10.149   58.459   15.165   58.459   15.165   0.0000   0.0000   67.271   10.149  ?   ?  0.000000 10.14938 
1 1 1   11  -23    0 o  112.863   6.4001  146.763   16.491  157.718   21.890  132.385   25.078  116.825   8.2261  106.696   10.384 10.12888 13.24766 
1 1 1   11  -23    1 o  179.393   6.8772  370.225   28.230  360.830   38.251  381.465   41.836  176.807   9.4718  181.724   10.082 -4.916992 13.83330 
1 1 1   11  -23    2 o  391.069   10.355  1762.68   92.756  1771.74  128.922  1752.96  133.553  391.069   14.405  388.811   15.012 2.257996 20.80529 
1 1 1   11  -23    3 o  120.428   6.3859  166.999   17.567  172.907   23.771  159.890   26.075  122.331   8.5299  117.460   9.7721 4.870956 12.97124 
1 1 1   11  -23    4 o  192.645   7.0417  426.867   31.046  445.715   42.477  405.251   45.489  196.589   9.4529  187.273   10.639 9.315567 14.23225 
1 1 1   11  -23    5 o  319.024   8.9767  1171.55   65.585  1179.39   90.915  1163.05   94.704  319.469   12.438  317.114   13.055 2.355255 18.03139 
1 1 1   11  -23    6 o  328.720   12.731  1249.04   95.758  1249.04   95.758   0.0000   0.0000  328.720   12.731  ?   ?  0.000000 12.73131 
1 1 1   11  -23    7 o  545.019   18.916  3461.36  235.979  3461.36  235.979   0.0000   0.0000  545.019   18.916  ?   ?  0.000000 18.91568 
1 1 1   11  -23    8 o  324.489   12.613  1217.05   93.650  1217.05   93.650   0.0000   0.0000  324.489   12.613  ?   ?  0.000000 12.61345 
1 1 1   11  -23    9 o  244.388   7.6176  686.997   42.625  645.460   59.214  731.668   61.407  236.427   10.955  251.799   10.662 -15.37234 15.28709 
1 1 1   11  -23   10 o  255.716   7.8226  752.278   45.803  759.377   63.810  744.731   65.787  256.485   10.877  253.919   11.330 2.565933 15.70625 
1 1 1   11  -23   11 o  226.679   7.3472  591.038   38.129  612.248   52.970  568.231   54.929  230.366   10.054  221.796   10.836 8.569824 14.78196 
1 1 1   11  -23   12 o   36.467   7.2270   15.817   5.8281   20.670   8.2228   10.919   8.2616   41.601   8.8918   31.279   10.109 10.32229 13.46353 
1 1 1   11  -23   13 o   74.741   8.9093   65.179   14.965   0.0000   0.0000   65.179   14.965  ?   ?    74.741   8.9093 0.000000 8.909297 
1 1 1   11  -23   15 o  266.791   7.9513  819.328   48.576  829.347   67.993  808.883   69.424  267.883   11.096  264.475   11.478 3.407440 15.96433 
1 1 1   11  -23   16 f  283.314   8.2275  924.325   53.379  931.952   74.816  916.417   76.181  283.851   11.522  281.401   11.836 2.449829 16.51760 
1 1 1   11  -23   17 o  306.457   12.358  1088.03   86.641   0.0000   0.0000  1088.03   86.641  ?   ?   306.457   12.358 0.000000 12.35793 
1 1 1   11  -23   18 o  160.151   6.4090  295.217   23.482  308.438   32.857  281.414   33.572  163.407   8.8038  155.971   9.4335 7.436142 12.90341 
1 1 1   11  -23   19 o  526.398   13.000  3212.15  156.881  3511.61  221.310  2909.66  222.422  547.538   17.654  497.140   19.555 50.39822 26.34504 
1 1 1   11  -23   20 o   97.608   5.9950  109.894   13.350  120.760   18.564   98.257   19.211  102.101   7.9949   91.849   9.2498 10.25138 12.22606 
1 1 1   11  -23   21 o  106.021   8.3251  130.302   20.072  130.302   20.072   0.0000   0.0000  106.021   8.3251  ?   ?  0.000000 8.325050 
1 1 1   11  -23   22 o  154.475   8.9476  276.186   31.550  276.186   31.550   0.0000   0.0000  154.475   8.9476  ?   ?  0.000000 8.947560 
1 1 1   11  -23   23 o   44.898   6.8986   23.733   6.8737   21.856   9.9367   25.455   9.5185   42.631   10.287   46.139   9.3204 -3.508583 13.88101 
1 1 1   11  -23   24 o  390.153   14.675  1781.20  131.016   0.0000   0.0000  1781.20  131.016  ?   ?   390.153   14.675 0.000000 14.67452 
1 1 1   11  -23   25 f  133.336   6.4009  205.045   19.508  185.325   26.224  229.482   29.192  126.332   9.1161  140.650   9.1025 -14.31794 12.88246 
1 1 1   11  -23   26 o  366.216   14.104  1571.06  118.187   0.0000   0.0000  1571.06  118.187  ?   ?   366.216   14.104 0.000000 14.10414 
1 1 1   11  -23   27 o  251.936   11.206  739.165   64.557   0.0000   0.0000  739.165   64.557  ?   ?   251.936   11.206 0.000000 11.20576 
1 1 1   11  -23   28 o  157.407   6.5145  285.966   23.457  257.167   32.241  318.353   34.191  148.666   9.5099  165.584   9.0416 -16.91756 13.12203 
1 1 1   11  -23   29 o   53.124   7.2027   33.154   8.5461   28.355   10.782   41.263   14.016   48.546   10.021   58.652   10.823 -10.10585 14.74971 
1 1 1   11  -23   30 o   61.717   8.1723   44.834   11.278   43.303   16.893   46.065   15.149   59.670   12.737   61.948   11.074 -2.277470 16.87834 
1 1 1   11  -23   31 o   46.038   10.368   25.692   10.679   33.159   15.108   18.236   15.096   52.056   12.760   40.478   13.689 11.57825 18.71414 
1 1 1   11  -23   32 o   72.285   7.1291   61.061   11.660   62.528   16.416   59.567   16.564   72.463   10.161   70.591   10.560 1.871643 14.65457 
1 1 1   11  -23   33 o   68.820   11.647   57.400   17.721   57.400   17.721   0.0000   0.0000   68.820   11.647  ?   ?  0.000000 11.64720 
1 1 1   11  -23   34 o  234.578   10.973  653.308   58.843  653.308   58.843   0.0000   0.0000  234.578   10.973  ?   ?  0.000000 10.97269 
1 1 1   11  -23   35 o   59.085   8.6479   41.810   11.367   8.8952   15.847   76.690   16.313   34.274   13.577   80.246   9.0239 -45.97213 16.30226 
1 1 1   11  -23   36 o   50.380   8.8292   30.767   9.8256   39.145   13.054   19.818   14.924   56.448   10.473   40.793   13.609 15.65478 17.17268 
1 1 1   11  -23   37 o   51.322   12.728   33.608   14.902   0.0000   0.0000   33.608   14.902  ?   ?    51.322   12.728 0.000000 12.72842 
1 1 1   11  -23   39 o  120.482   6.8050  171.558   18.719  164.632   25.953  179.067   27.025  116.137   9.8406  121.170   9.8131 -5.032692 13.89722 
1 1 1   11  -23   40 o  102.703   9.7747  129.991   22.737   0.0000   0.0000  129.991   22.737  ?   ?   102.703   9.7747 0.000000 9.774711 
1 1 1   11  -23   41 o   70.736   7.6627   60.680   12.228   69.106   16.884   51.388   17.732   74.050   10.218   62.066   12.885 11.98421 16.44452 
1 1 1   11  -23   42 o   97.684   6.9958  114.759   15.562  122.512   21.492  106.213   22.564   98.963   9.5935   90.881   11.058 8.081917 14.63939 
1 1 1   11  -23   43 o   15.772   7.7096 -15.9044   9.2375 -15.9044   9.2375   0.0000   0.0000   15.772   7.7096  ?   ?  0.000000 7.709630 
1 1 1   11  -23   44 o   28.882   10.888   9.2289   9.8264   9.2289   9.8264   0.0000   0.0000   28.882   10.888  ?   ?  0.000000 10.88832 
1 1 1   11  -22    0 o  199.790   7.2005  459.100   32.925  478.925   44.766  435.738   48.595  203.796   9.6090  194.188   10.961 9.607666 14.57634 
1 1 1   11  -22    1 o  108.173   6.3516  134.804   15.682  134.342   21.114  135.372   23.419  107.758   8.6189  108.060   9.5520 -0.3014221 12.86572 
1 1 1   11  -22    2 o  279.446   8.2897  898.294   53.047  840.367   72.970  963.215   77.251  269.772   11.828  288.876   11.689 -19.10437 16.62947 
1 1 1   11  -22    3 o  160.467   6.6660  296.162   24.468  290.072   33.261  303.346   36.123  158.559   9.1898  162.091   9.7666 -3.531998 13.41038 
1 1 1   11  -22    4 o  378.164   10.078  1646.71   87.293  1665.29  121.458  1626.86  125.547  379.494   13.985  374.929   14.635 4.565277 20.24262 
1 1 1   11  -22    5 o  278.564   8.2939  892.551   52.905  918.637   73.111  863.877   76.653  282.188   11.325  273.481   12.258 8.706268 16.68827 
1 1 1   11  -22    6 f  305.806   8.7048  1075.86   60.962  1059.72   84.551  1093.33   87.978  302.966   12.199  307.685   12.499 -4.719177 17.46516 
1 1 1   11  -22    7 o  336.869   9.2784  1305.99   71.584  1343.49   99.666  1266.03  102.882  341.068   12.770  330.909   13.591 10.15906 18.64888 
1 1 1   11  -22    8 o  345.983   13.168  1383.16  104.249  1383.16  104.249   0.0000   0.0000  345.983   13.168  ?   ?  0.000000 13.16767 
1 1 1   11  -22    9 o  247.893   10.719  708.812   60.772  708.812   60.772   0.0000   0.0000  247.893   10.719  ?   ?  0.000000 10.71938 
1 1 1   11  -22   10 o  606.449   14.558  4250.91  202.391  4125.82  284.796  4378.54  287.675  594.481   20.930  612.657   20.512 -18.17615 29.30526 
1 1 1   11  -22   11 o   28.809   7.6340   9.8738   5.1219   11.513   7.2704   8.2586   7.2168   31.462   9.3775   27.885   9.4646 3.576088 13.32350 
1 1 1   11  -22   12 o  243.140   7.5617  679.874   42.097  673.750   58.652  686.381   60.456  241.652   10.613  243.877   10.841 -2.224503 15.17116 
1 1 1   11  -22   13 o  590.141   20.283  4066.80  273.999  4066.80  273.999   0.0000   0.0000  590.141   20.283  ?   ?  0.000000 20.28338 
1 1 1   11  -22   14 o  247.619   10.974  707.942   62.137   0.0000   0.0000  707.942   62.137  ?   ?   247.619   10.974 0.000000 10.97355 
1 1 1   11  -22   16 o  261.504   11.246  790.088   67.262   0.0000   0.0000  790.088   67.262  ?   ?   261.504   11.246 0.000000 11.24631 
1 1 1   11  -22   17 o  118.263   6.0456  161.031   16.336  186.072   22.729  134.273   23.495  126.970   7.8470  107.552   9.6310 19.41745 12.42304 
1 1 1   11  -22   18 o  191.253   6.7817  420.848   29.686  426.108   41.367  415.263   42.627  192.111   9.4218  189.581   9.8419 2.529236 13.62471 
1 1 1   11  -22   19 o  252.669   11.037  738.431   63.776   0.0000   0.0000  738.431   63.776  ?   ?   252.669   11.037 0.000000 11.03710 
1 1 1   11  -22   20 o  111.799   5.9914  144.002   15.299  171.549   21.514  115.817   21.761  121.863   7.7410   99.771   9.6342 22.09219 12.35885 
1 1 1   11  -22   21 o  186.615   6.7265  400.918   28.729  385.252   40.168  417.324   41.107  182.507   9.6347  190.001   9.4674 -7.493607 13.50775 
1 1 1   11  -22   22 o  196.295   9.6733  445.741   43.395  445.741   43.395   0.0000   0.0000  196.295   9.6733  ?   ?  0.000000 9.673265 
1 1 1   11  -22   23 o   61.831   8.5680   44.897   11.819   44.897   11.819   0.0000   0.0000   61.831   8.5680  ?   ?  0.000000 8.567982 
1 1 1   11  -22   24 o  156.375   6.3896  281.709   22.857  268.581   31.908  295.546   32.759  152.268   9.1837  159.791   8.9790 -7.522446 12.84374 
1 1 1   11  -22   25 o  127.420   6.0650  187.127   17.665  177.060   24.651  197.755   25.328  123.561   8.7593  130.658   8.5021 -7.096909 12.20704 
1 1 1   11  -22   26 o  151.538   6.5031  264.747   22.539  255.416   30.798  275.508   33.073  148.425   9.0952  154.114   9.4059 -5.688675 13.08409 
1 1 1   11  -22   27 o  244.930   7.6651  692.404   42.986  599.343   59.783  792.016   61.852  226.856   11.533  261.247   10.348 -34.39143 15.49523 
1 1 1   11  -22   29 o   83.038   6.4140   79.897   12.115   74.741   16.174   86.488   18.287   79.870   8.9894   85.900   9.4419 -6.030052 13.03686 
1 1 1   11  -22   30 o   37.581   9.4783   17.014   8.1633   10.867   9.8691   30.330   14.526   32.035   11.062   49.958   12.668 -17.92319 16.81813 
1 1 1   11  -22   31 o  121.263   6.7884  170.213   18.796  169.738   26.394  170.702   26.772  120.499   9.6349  120.815   9.7492 -0.3156662 13.70691 
1 1 1   11  -22   32 o  267.925   8.1724  832.998   50.136  902.450   70.660  762.580   71.150  277.443   11.132  254.408   12.235 23.03493 16.54177 
1 1 1   11  -22   33 o  149.439   6.7092  258.782   22.926  254.960   31.685  262.981   33.214  147.557   9.4159  149.764   9.7268 -2.206528 13.53766 
1 1 1   11  -22   34 f  251.860   7.9582  738.771   45.891  715.755   64.366  762.566   65.447  245.831   11.453  253.884   11.273 -8.053238 16.07007 
1 1 1   11  -22   35 o  127.312   9.6092  191.703   27.838  191.703   27.838   0.0000   0.0000  127.312   9.6092  ?   ?  0.000000 9.609209 
1 1 1   11  -22   36 o   52.747   8.6203   33.480   10.064   41.608   13.409   22.994   15.229   58.393   10.398   43.416   13.693 14.97688 17.19359 
1 1 1   11  -22   37 o   23.564   10.474  -3.2926   11.346  -3.2926   11.346   0.0000   0.0000   23.564   10.474  ?   ?  0.000000 10.47401 
1 1 1   11  -22   38 o   81.003   7.0514   77.505   12.964   84.862   18.746   70.763   17.947   83.602   9.9780   75.982   10.591 7.619392 14.55091 
1 1 1   11  -22   39 o   43.865   12.127   24.605   12.602   0.0000   0.0000   24.605   12.602  ?   ?    43.865   12.127 0.000000 12.12664 
1 1 1   11  -22   40 o   69.332   7.7583   57.815   12.120   71.491   16.833   43.095   17.464   76.149   9.8752   57.103   13.547 19.04586 16.76406 
1 1 1   11  -22   41 o   17.100   7.9399  -5.8380   7.4703   3.9309   10.262 -16.8515   10.896   25.998   10.697   17.709   8.5919 8.289564 13.72046 
1 1 1   11  -22   42 o   95.784   6.6802  109.579   14.576  116.426   20.110  101.998   21.159   97.083   9.1433   89.839   10.470 7.244537 13.90024 
1 1 1   11  -22   43 o   16.769   7.9039  -7.6582   7.8813  -9.8666   10.065  -4.1578   12.672   18.755   8.8681   23.820   10.788 -5.064840 13.96486 
1 1 1   11  -22   44 o   43.907   10.534   25.442   10.467   15.031   13.524   40.994   16.529   34.905   12.848   54.097   13.399 -19.19212 18.56349 
1 1 1   11  -22   45 o   44.861   15.418   30.457   19.164   30.457   19.164   0.0000   0.0000   44.861   15.418  ?   ?  0.000000 15.41842 
1 1 1   11  -21    0 o  502.462   18.121  2932.30  208.383   0.0000   0.0000  2932.30  208.383  ?   ?   502.462   18.121 0.000000 18.12059 
1 1 1   11  -21    1 o  399.850   10.503  1841.04   96.189  1802.12  133.763  1882.72  138.420  394.701   14.810  403.396   14.994 -8.695404 21.07482 
1 1 1   11  -21    2 o  521.710   12.900  3137.84  154.281  3117.82  215.918  3158.73  220.529  518.260   18.202  521.555   18.474 -3.294922 25.93424 
1 1 1   11  -21    3 f  154.962   6.5591  276.137   23.248  246.113   31.496  312.071   34.458  146.007   9.4609  164.515   9.1728 -18.50790 13.17759 
1 1 1   11  -21    4 o   96.190   6.3392  106.655   13.901  124.125   18.668   84.914   20.825  103.655   7.9161   85.216   10.910 18.43831 13.47941 
1 1 1   11  -21    5 o  492.104   12.233  2789.48  138.007  2727.88  193.175  2853.70  197.231  485.121   17.398  496.207   17.365 -11.08612 24.58162 
1 1 1   11  -21    6 o  205.428   7.1649  485.113   33.690  514.901   46.498  452.194   48.881  211.410   9.6194  197.952   10.813 13.45816 14.47233 
1 1 1   11  -21    7 o  210.795   7.1786  510.770   34.639  512.972   47.792  508.333   50.277  210.980   9.9091  209.955   10.479 1.025162 14.42211 
1 1 1   11  -21    8 o  565.727   13.760  3691.39  178.451  3732.10  250.767  3649.62  254.000  566.811   19.327  560.319   19.805 6.491638 27.67294 
1 1 1   11  -21    9 o  616.032   21.009  4419.02  296.255  4419.02  296.255   0.0000   0.0000  616.032   21.009  ?   ?  0.000000 21.00870 
1 1 1   11  -21   10 o  311.777   12.238  1121.58   87.300  1121.58   87.300   0.0000   0.0000  311.777   12.238  ?   ?  0.000000 12.23808 
1 1 1   11  -21   11 o  215.773   7.1554  535.204   35.345  532.547   49.035  538.078   50.993  214.943   9.9786  216.016   10.327 -1.072876 14.36058 
1 1 1   11  -21   12 o  195.548   9.5419  440.787   42.646  440.787   42.646   0.0000   0.0000  195.548   9.5419  ?   ?  0.000000 9.541913 
1 1 1   11  -21   13 o  138.839   6.1842  221.704   19.634  218.081   27.159  225.671   28.417  137.470   8.6619  139.824   8.9117 -2.354172 12.42761 
1 1 1   11  -21   14 o  393.917   10.247  1787.14   92.454  1805.37  129.837  1768.38  131.681  395.016   14.362  390.851   14.723 4.165222 20.56745 
1 1 1   11  -21   15 o  355.910   13.625  1465.15  110.958   0.0000   0.0000  1465.15  110.958  ?   ?   355.910   13.625 0.000000 13.62459 
1 1 1   11  -21   16 o  244.768   10.873  691.555   60.856   0.0000   0.0000  691.555   60.856  ?   ?   244.768   10.873 0.000000 10.87261 
1 1 1   11  -21   18 o  228.315   7.3189  599.654   38.257  615.178   53.517  583.430   54.711  230.878   10.136  224.749   10.649 6.128372 14.70187 
1 1 1   11  -21   19 o  256.030   7.7472  754.362   45.419  781.578   63.659  726.146   64.819  260.148   10.697  250.626   11.311 9.522919 15.56819 
1 1 1   11  -21   20 o  293.118   8.3936  989.476   56.343  1048.81   79.162  928.555   80.212  301.174   11.487  283.152   12.387 18.02206 16.89331 
1 1 1   11  -21   21 o  308.825   8.6651  1099.01   61.285  1124.09   86.129  1073.29   87.222  311.559   12.082  304.308   12.530 7.250488 17.40600 
1 1 1   11  -21   22 o   83.557   8.2126   81.143   15.528   81.143   15.528   0.0000   0.0000   83.557   8.2126  ?   ?  0.000000 8.212630 
1 1 1   11  -21   23 o  238.551   7.4753  655.498   40.829  652.698   57.334  658.380   58.157  237.462   10.559  238.471   10.665 -1.009689 15.00772 
1 1 1   11  -21   24 o  136.339   8.6080  215.108   26.767  215.108   26.767   0.0000   0.0000  136.339   8.6080  ?   ?  0.000000 8.608028 
1 1 1   11  -21   25 o  194.143   9.6336  436.363   42.742  436.363   42.742   0.0000   0.0000  194.143   9.6336  ?   ?  0.000000 9.633576 
1 1 1   11  -21   26 o  174.446   6.5771  350.631   26.255  377.770   36.745  322.324   37.528  180.699   8.8978  166.694   9.8647 14.00465 13.28469 
1 1 1   11  -21   27 o  269.183   8.0331  836.299   49.516  764.834   69.108  911.693   70.982  256.390   11.789  280.211   11.072 -23.82043 16.17320 
1 1 1   11  -21   28 o  123.507   6.3971  176.028   18.051  161.942   24.217  193.639   27.077  118.045   9.0170  129.106   9.2090 -11.06083 12.88847 
1 1 1   11  -21   29 o   77.618   10.817   71.229   18.726   0.0000   0.0000   71.229   18.726  ?   ?    77.618   10.817 0.000000 10.81733 
1 1 1   11  -21   30 f   68.935   6.8870   55.318   10.738   60.974   13.633   46.076   17.427   72.153   8.3992   61.710   12.741 10.44324 15.26047 
1 1 1   11  -21   31 o   31.396   8.9085   11.709   6.7077   16.980   8.3233   1.9445   11.329   37.549   9.6253   26.764   11.147 10.78550 14.72725 
1 1 1   11  -21   32 o  198.601   7.1939  456.167   32.699  456.929   45.824  455.376   46.673  197.903   10.134  197.493   10.345 0.4099579 14.48181 
1 1 1   11  -21   33 o  148.962   6.7105  256.843   22.857  257.029   32.317  256.656   32.331  148.279   9.5580  148.167   9.5698 0.1116486 13.52544 
1 1 1   11  -21   34 o  207.298   7.2698  498.475   34.494  481.746   47.937  516.438   49.674  202.551   10.358  209.732   10.364 -7.180740 14.65238 
1 1 1   11  -21   35 o  149.803   6.7913  260.658   23.262  246.554   32.487  275.497   33.324  144.633   9.8569  153.049   9.5453 -8.416168 13.72122 
1 1 1   11  -21   36 o   31.346   11.574   9.5204   10.989   9.5204   10.989   0.0000   0.0000   31.346   11.574  ?   ?  0.000000 11.57369 
1 1 1   11  -21   37 o   25.151   9.7110   5.1042   7.9371   2.8331   12.443   6.6625   10.306   27.995   11.672   28.546   11.054 -0.5500870 16.07570 
1 1 1   11  -21   38 o   95.534   6.7479  107.103   14.683  107.351   19.954  106.809   21.685   94.666   9.3150   94.017   10.226 0.6490250 13.83232 
1 1 1   11  -21   39 o   82.880   7.2093   81.293   13.561   94.012   18.943   67.919   19.424   88.189   9.5205   73.728   11.897 14.46120 15.23750 
1 1 1   11  -21   40 o   65.237   11.734   53.817   16.903   0.0000   0.0000   53.817   16.903  ?   ?    65.237   11.734 0.000000 11.73373 
1 1 1   11  -21   41 o   16.525   7.6305  -4.9156   6.7594   4.3050   10.380 -11.7050   8.9069   26.455   10.808   16.812   8.0581 9.643078 13.48090 
1 1 1   11  -21   42 o   39.720   10.602   20.332   9.8333   36.235   12.752  -2.9975   15.445   53.104   10.842   27.096   12.120 26.00798 16.26189 
1 1 1   11  -21   43 o   84.693   7.1691   86.432   13.788   97.347   18.972   74.213   20.074   88.336   9.5189   75.246   12.043 13.09051 15.35074 
1 1 1   11  -21   44 o   55.380   10.077   39.414   12.323   52.447   17.375   26.226   17.479   62.343   12.592   43.381   14.729 18.96166 19.37787 
1 1 1   11  -21   45 o   27.293   11.113   5.9175   10.930   5.9218   16.954   5.9144   14.298   31.243   13.353   29.610   12.440 1.632965 18.24985 
1 1 1   11  -21   46 o   38.470   15.499   19.393   21.007   19.393   21.007   0.0000   0.0000   38.470   15.499  ?   ?  0.000000 15.49925 
1 1 1   11  -20    0 o  579.543   20.352  3905.57  269.968   0.0000   0.0000  3905.57  269.968  ?   ?   579.543   20.352 0.000000 20.35172 
1 1 1   11  -20    1 o  323.799   13.261  1210.28   98.230   0.0000   0.0000  1210.28   98.230  ?   ?   323.799   13.261 0.000000 13.26141 
1 1 1   11  -20    2 o  304.977   12.761  1073.15   89.022   0.0000   0.0000  1073.15   89.022  ?   ?   304.977   12.761 0.000000 12.76118 
1 1 1   11  -20    3 o  398.654   10.546  1828.78   96.293  1939.08  134.245  1711.90  138.199  409.841   14.310  384.772   15.701 25.07004 21.24371 
1 1 1   11  -20    4 o  280.985   8.3447  907.562   53.692  918.392   74.230  895.679   77.758  282.299   11.494  278.685   12.201 3.613800 16.76232 
1 1 1   11  -20    5 o  283.709   8.3080  925.181   53.976  878.198   74.747  976.378   78.027  276.003   11.841  291.066   11.718 -15.06281 16.65878 
1 1 1   11  -20    6 o  121.565   6.2614  170.024   17.391  178.791   23.852  160.073   25.410  124.489   8.4071  117.647   9.5025 6.842094 12.68771 
1 1 1   11  -20    7 o  599.799   14.443  4147.60  198.596  4110.45  279.074  4185.72  282.674  595.029   20.489  600.430   20.567 -5.400757 29.03121 
1 1 1   11  -20    8 o  821.533   19.197  7816.04  361.545  7698.46  509.621  7935.19  512.998  810.566   27.466  823.103   27.225 -12.53748 38.67209 
1 1 1   11  -20    9 o  215.192   7.1798  532.155   35.369  535.437   48.935  528.566   51.180  215.604   9.9274  214.155   10.457 1.448349 14.41847 
1 1 1   11  -20   10 o  310.102   12.187  1108.69   86.466  1108.69   86.466   0.0000   0.0000  310.102   12.187  ?   ?  0.000000 12.18684 
1 1 1   11  -20   11 o  350.188   13.233  1414.99  106.045  1414.99  106.045   0.0000   0.0000  350.188   13.233  ?   ?  0.000000 13.23337 
1 1 1   11  -20   12 o  498.415   17.425  2877.63  198.794  2877.63  198.794   0.0000   0.0000  498.415   17.425  ?   ?  0.000000 17.42530 
1 1 1   11  -20   13 o  559.772   13.557  3612.99  173.963  3560.93  244.955  3665.97  247.101  553.713   19.327  561.873   19.212 -8.160339 27.25162 
1 1 1   11  -20   14 o  181.040   9.6075  377.906   39.730   0.0000   0.0000  377.906   39.730  ?   ?   181.040   9.6075 0.000000 9.607472 
1 1 1   11  -20   15 o  149.043   6.2666  255.426   21.363  252.773   29.617  258.305   30.845  148.040   8.7661  149.629   9.0345 -1.588455 12.58838 
1 1 1   11  -20   16 o  222.698   7.2149  570.182   36.785  590.455   51.421  548.933   52.645  226.325   9.9350  218.125   10.559 8.200058 14.49851 
1 1 1   11  -20   17 o  239.267   10.729  660.558   58.700   0.0000   0.0000  660.558   58.700  ?   ?   239.267   10.729 0.000000 10.72904 
1 1 1   11  -20   18 o   44.808   9.4551   23.971   9.4066   0.0000   0.0000   23.971   9.4066  ?   ?    44.808   9.4551 0.000000 9.455124 
1 1 1   11  -20   19 o  234.227   7.4046  631.045   39.709  694.762   55.733  565.353   56.591  245.447   9.9255  221.177   11.197 24.27054 14.96328 
1 1 1   11  -20   20 o  341.838   9.2583  1345.99   72.486  1394.07  101.941  1296.82  103.089  347.117   12.833  334.615   13.467 12.50125 18.60185 
1 1 1   11  -20   21 o   91.503   5.9051   96.545   12.321  109.594   17.320   83.177   17.531   97.314   7.8298   84.506   9.1975 12.80810 12.07885 
1 1 1   11  -20   22 o  137.213   6.1672  216.713   19.349  211.544   26.968  222.198   27.779  135.275   8.7429  138.647   8.7851 -3.372528 12.39424 
1 1 1   11  -20   23 o  209.324   7.0222  504.364   33.649  498.030   47.037  511.003   48.158  207.568   9.9136  210.241   10.021 -2.672882 14.09604 
1 1 1   11  -20   24 o  422.668   10.838  2065.58  104.928  2093.13  147.827  2037.61  148.959  423.695   15.244  417.875   15.577 5.820374 21.79529 
1 1 1   11  -20   25 o  160.207   9.0150  296.907   32.975  296.907   32.975   0.0000   0.0000  160.207   9.0150  ?   ?  0.000000 9.014965 
1 1 1   11  -20   26 o  170.169   9.1390  335.107   35.521  335.107   35.521   0.0000   0.0000  170.169   9.1390  ?   ?  0.000000 9.139009 
1 1 1   11  -20   27 o  171.164   6.5630  337.564   25.705  336.853   35.923  338.310   36.796  170.553   9.2223  170.883   9.4295 -0.3301086 13.18960 
1 1 1   11  -20   28 o   54.364   6.4513   34.480   7.8835   41.246   11.221   27.884   11.079   59.195   8.5131   48.179   10.340 11.01633 13.39374 
1 1 1   11  -20   29 f  197.795   6.9531  451.163   31.479  404.105   43.617  502.318   45.476  186.512   10.241  208.175   9.5546 -21.66359 14.00568 
1 1 1   11  -20   30 o  184.977   9.9127  397.535   41.881   0.0000   0.0000  397.535   41.881  ?   ?   184.977   9.9127 0.000000 9.912660 
1 1 1   11  -20   31 o   97.761   10.076  112.035   22.259   0.0000   0.0000  112.035   22.259  ?   ?    97.761   10.076 0.000000 10.07616 
1 1 1   11  -20   32 o  217.524   7.3023  546.848   36.362  479.234   50.235  621.268   52.702  202.597   10.856  231.064   9.9729 -28.46632 14.74128 
1 1 1   11  -20   33 o  127.119   6.7572  187.027   19.621  183.476   27.405  190.762   28.104  125.284   9.6154  127.748   9.6682 -2.463409 13.63567 
1 1 1   11  -20   34 o   69.685   7.2376   56.766   11.394   65.229   16.001   48.062   16.228   74.239   9.6287   63.059   11.655 11.17992 15.11779 
1 1 1   11  -20   35 o   84.070   10.465   84.069   19.733   84.069   19.733   0.0000   0.0000   84.070   10.465  ?   ?  0.000000 10.46493 
1 1 1   11  -20   36 o   81.685   7.4228   78.172   13.748   92.294   19.268   63.526   19.623   88.185   9.6906   72.165   12.302 16.02061 15.66062 
1 1 1   11  -20   37 o   69.415   11.285   58.715   17.341   58.715   17.341   0.0000   0.0000   69.415   11.285  ?   ?  0.000000 11.28468 
1 1 1   11  -20   38 o  166.424   10.123  330.570   38.440   0.0000   0.0000  330.570   38.440  ?   ?   166.424   10.123 0.000000 10.12333 
1 1 1   11  -20   39 o   47.907   9.4502   28.195   10.010   4.9344   13.988   52.604   14.330   30.350   12.489   65.742   9.8078 -35.39113 15.87974 
1 1 1   11  -20   40 f   21.801   9.0371   1.8744   7.3976   13.368   11.371  -6.5589   9.7405   34.156   11.870   20.014   9.2124 14.14149 15.02574 
1 1 1   11  -20   41 o   63.192   11.911   50.877   16.622   0.0000   0.0000   50.877   16.622  ?   ?    63.192   11.911 0.000000 11.91084 
1 1 1   11  -20   42 f   60.330   8.0451   44.260   10.850   26.254   15.014   63.940   15.696   44.530   13.522   71.791   9.7923 -27.26057 16.69495 
1 1 1   11  -20   43 o   64.686   7.8411   50.961   11.390   55.428   14.538   43.861   18.330   66.433   9.8434   56.419   14.188 10.01371 17.26816 
1 1 1   11  -20   44 o   28.091   10.963   7.4216   10.200   7.9619   20.194   7.2366   11.819   34.465   14.646   29.082   11.657 5.382553 18.71898 
1 1 1   11  -20   45 o   22.999   10.126  -0.7757   10.364   3.5966   16.352  -3.7113   13.399   30.049   12.981   24.598   11.121 5.450748 17.09380 
1 1 1   11  -20   46 o   50.113   11.576   34.226   13.031   10.483   21.862   47.311   16.230   35.280   15.123   58.456   12.490 -23.17530 19.61384 
1 1 1   11  -20   47 o   39.834   14.580   23.112   17.378   23.112   17.378   0.0000   0.0000   39.834   14.580  ?   ?  0.000000 14.58036 
1 1 1   11  -19    0 o  386.747   10.310  1720.67   91.323  1726.17  127.134  1714.80  131.266  386.708   14.366  385.332   14.888 1.376709 20.68902 
1 1 1   11  -19    1 o  307.137   12.833  1087.83   90.160   0.0000   0.0000  1087.83   90.160  ?   ?   307.137   12.833 0.000000 12.83339 
1 1 1   11  -19    2 f   86.754   10.041   87.634   19.600   0.0000   0.0000   87.634   19.600  ?   ?    86.754   10.041 0.000000 10.04054 
1 1 1   11  -19    3 o  731.323   24.827  6229.73  415.624   0.0000   0.0000  6229.73  415.624  ?   ?   731.323   24.827 0.000000 24.82692 
1 1 1   11  -19    4 o  259.203   7.9423  771.979   47.138  734.722   65.155  812.897   68.282  252.546   11.282  265.672   11.237 -13.12624 15.92349 
1 1 1   11  -19    5 o  274.148   8.2775  863.631   51.962  957.251   72.112  762.524   74.940  288.379   10.928  257.123   12.754 31.25616 16.79493 
1 1 1   11  -19    6 o  288.428   8.4515  955.946   55.821  1002.08   77.532  906.291   80.435  295.005   11.486  280.402   12.545 14.60315 17.00912 
1 1 1   11  -19    7 o  202.515   7.0703  471.208   32.774  496.413   45.130  443.085   47.672  207.674   9.5047  196.068   10.646 11.60603 14.27162 
1 1 1   11  -19    8 o   80.551   6.0803   74.860   11.145   74.291   15.093   75.542   16.527   80.010   8.3515   80.595   9.1045 -0.5854568 12.35474 
1 1 1   11  -19    9 o  430.569   10.991  2132.43  108.403  2143.21  151.906  2121.25  154.743  430.933   15.402  428.646   15.774 2.287140 22.04637 
1 1 1   11  -19   10 o  580.421   19.845  3902.82  263.666  3902.82  263.666   0.0000   0.0000  580.421   19.845  ?   ?  0.000000 19.84496 
1 1 1   11  -19   11 o  198.058   6.9007  450.710   31.284  457.606   43.405  443.255   45.129  199.355   9.5252  196.144   10.070 3.211136 13.86143 
1 1 1   11  -19   12 f  321.414   12.463  1190.70   91.657  1190.70   91.657   0.0000   0.0000  321.414   12.463  ?   ?  0.000000 12.46305 
1 1 1   11  -19   14 o  546.944   13.243  3446.37  166.051  3277.05  233.788  3618.76  235.890  531.515   19.219  558.833   18.438 -27.31830 26.63329 
1 1 1   11  -19   15 o  241.942   7.5091  672.761   41.598  686.861   58.133  657.966   59.549  244.166   10.410  238.906   10.902 5.260437 15.07339 
1 1 1   11  -19   16 o  196.077   6.8224  441.884   30.620  456.151   42.743  426.844   43.885  198.981   9.3969  192.404   9.9838 6.577759 13.71048 
1 1 1   11  -19   17 o  152.162   6.2957  266.211   21.913  277.877   30.469  253.711   31.539  155.264   8.5939  148.260   9.3267 7.004135 12.68235 
1 1 1   11  -19   18 o  144.600   8.9961  241.321   29.673   0.0000   0.0000  241.321   29.673  ?   ?   144.600   8.9961 0.000000 8.996139 
1 1 1   11  -19   19 o  210.004   10.067  508.746   48.323   0.0000   0.0000  508.746   48.323  ?   ?   210.004   10.067 0.000000 10.06681 
1 1 1   11  -19   20 o  349.851   9.3946  1409.36   75.278  1441.37  105.844  1376.60  107.084  353.048   13.101  344.902   13.570 8.145416 18.86176 
1 1 1   11  -19   21 o  304.062   8.5756  1064.24   59.716  1152.48   83.966  973.931   84.946  315.876   11.615  290.098   12.805 25.77805 17.28797 
1 1 1   11  -19   22 o  510.454   12.579  3010.70  147.201  3067.02  207.549  2953.71  208.803  512.923   17.677  503.128   18.133 9.795135 25.32385 
1 1 1   11  -19   23 o  264.388   7.8787  804.713   47.699  793.847   66.913  815.939   68.013  262.022   11.165  265.644   11.194 -3.621460 15.81012 
1 1 1   11  -19   24 o   30.409   7.7611   11.047   5.4278   11.101   7.1151   10.971   8.3947   30.909   9.2918   31.382   10.194 -0.4720592 13.79363 
1 1 1   11  -19   25 o  275.663   8.0709  875.599   50.948  843.461   71.480  908.786   72.638  269.803   11.584  280.137   11.334 -10.33466 16.20642 
1 1 1   11  -19   26 o  346.538   13.254  1396.45  105.102  1396.45  105.102   0.0000   0.0000  346.538   13.254  ?   ?  0.000000 13.25444 
1 1 1   11  -19   27 o   83.740   8.4779   81.655   16.051   81.655   16.051   0.0000   0.0000   83.740   8.4779  ?   ?  0.000000 8.477853 
1 1 1   11  -19   28 o  211.958   7.1036  517.796   34.468  521.235   48.254  514.214   49.250  212.103   9.9518  210.602   10.232 1.500702 14.27327 
1 1 1   11  -19   29 o   53.604   6.7021   33.583   8.0564   37.133   11.121   29.661   11.687   56.026   8.9604   49.686   10.585 6.339397 13.86838 
1 1 1   11  -19   30 o   78.928   6.5236   72.195   11.698   70.999   14.861   74.144   18.968   77.976   8.4485   79.277   10.711 -1.301033 13.64175 
1 1 1   11  -19   31 o  154.935   9.5054  278.930   33.599   0.0000   0.0000  278.930   33.599  ?   ?   154.935   9.5054 0.000000 9.505368 
1 1 1   11  -19   32 o  233.397   10.930  635.014   58.320   0.0000   0.0000  635.014   58.320  ?   ?   233.397   10.930 0.000000 10.93030 
1 1 1   11  -19   33 o   70.607   6.6745   57.994   10.675   60.156   14.083   55.074   16.368   71.553   8.7686   67.965   10.871 3.587357 13.96699 
1 1 1   11  -19   34 o  130.322   6.6334  196.526   19.753  180.793   27.153  214.212   28.787  124.331   9.6009  135.467   9.3267 -11.13617 13.38530 
1 1 1   11  -19   35 o  156.186   6.8336  282.556   24.408  294.969   34.118  269.544   34.933  158.853   9.4111  151.600   10.109 7.252670 13.81190 
1 1 1   11  -19   36 o  120.813   6.6511  169.450   18.350  175.807   26.167  163.299   25.739  122.304   9.4050  117.782   9.6165 4.522781 13.45101 
1 1 1   11  -19   37 o  110.715   9.4852  144.915   23.843   0.0000   0.0000  144.915   23.843  ?   ?   110.715   9.4852 0.000000 9.485247 
1 1 1   11  -19   38 o   27.508   11.507   2.3867   12.154   2.3867   12.154   0.0000   0.0000   27.508   11.507  ?   ?  0.000000 11.50723 
1 1 1   11  -19   39 o   86.286   10.117   89.815   19.633   89.815   19.633   0.0000   0.0000   86.286   10.117  ?   ?  0.000000 10.11720 
1 1 1   11  -19   40 o   50.285   8.6609   30.751   9.6237   29.610   12.740   32.267   14.686   48.425   11.624   50.260   12.734 -1.835171 17.24148 
1 1 1   11  -19   41 o  155.496   6.8576  284.739   24.385  274.076   33.858  296.230   35.150  150.424   9.8730  156.423   9.8522 -5.999344 13.94784 
1 1 1   11  -19   42 o  101.679   10.786  128.357   24.758   0.0000   0.0000  128.357   24.758  ?   ?   101.679   10.786 0.000000 10.78589 
1 1 1   11  -19   43 o   28.784   11.186   7.6130   10.584   19.366   20.744   3.4767   12.306   40.837   15.717   27.506   11.548 13.33044 19.50315 
1 1 1   11  -19   44 o   40.381   12.551   21.606   12.843   36.217   21.289   13.246   16.103   50.116   16.231   35.276   13.773 14.84065 21.28712 
1 1 1   11  -19   45 o   64.170   9.3089   51.783   13.295   31.493   19.622   69.000   18.076   46.830   15.605   72.915   11.169 -26.08484 19.19008 
1 1 1   11  -19   46 o   76.621   9.0446   73.804   15.581   64.320   24.246   80.476   20.336   65.307   16.259   77.818   11.766 -12.51125 20.06956 
1 1 1   11  -19   47 o   44.128   11.840   27.092   12.225   43.346   21.455   19.279   14.876   52.199   16.222   37.494   13.524 14.70549 21.11988 
1 1 1   11  -19   48 o   28.733   13.101  -1.8521   19.080  -1.8521   19.080   0.0000   0.0000   28.733   13.101  ?   ?  0.000000 13.10050 
1 1 1   11  -18    0 o  212.669   7.3675  519.690   35.865  496.956   49.112  545.667   52.497  207.707   10.347  217.652   10.553 -9.944870 14.77903 
1 1 1   11  -18    1 o  272.677   8.2330  854.296   51.406  783.909   70.940  932.121   74.594  260.842   11.895  284.529   11.460 -23.68729 16.51698 
1 1 1   11  -18    2 o  962.709   22.278 10734.13  491.677 10460.41  693.204 11011.24  697.488  944.643   32.057  969.643   31.420 -25.00073 44.88697 
1 1 1   11  -18    3 o  158.676   9.7407  290.230   35.262   0.0000   0.0000  290.230   35.262  ?   ?   158.676   9.7407 0.000000 9.740707 
1 1 1   11  -18    4 o   90.993   9.2401   96.038   19.008   0.0000   0.0000   96.038   19.008  ?   ?    90.993   9.2401 0.000000 9.240085 
1 1 1   11  -18    5 o  155.543   9.6239  278.860   34.148   0.0000   0.0000  278.860   34.148  ?   ?   155.543   9.6239 0.000000 9.623944 
1 1 1   11  -18    6 o  459.474   11.614  2427.55  122.234  2452.88  171.188  2401.21  174.592  461.176   16.218  456.198   16.723 4.977814 23.29504 
1 1 1   11  -18    7 o  397.199   10.307  1813.19   93.771  1692.17  131.023  1940.26  134.260  383.135   14.946  410.397   14.292 -27.26193 20.67998 
1 1 1   11  -18    8 f  288.515   8.4214  956.219   55.640  1018.85   77.385  889.186   80.057  297.562   11.365  277.823   12.603 19.73865 16.97047 
1 1 1   11  -18    9 o  628.477   14.959  4546.91  215.515  4375.91  303.292  4721.33  306.299  614.760   21.554  638.768   20.946 -24.00720 30.05480 
1 1 1   11  -18   10 o  183.082   6.7219  385.063   28.164  389.167   38.998  380.590   40.718  183.871   9.2819  181.783   9.8072 2.087952 13.50316 
1 1 1   11  -18   11 o  252.517   7.7616  732.482   44.877  808.967   62.542  651.305   64.431  265.174   10.308  237.736   11.860 27.43787 15.71323 
1 1 1   11  -18   12 o  283.608   11.827  926.321   76.726   0.0000   0.0000  926.321   76.726  ?   ?   283.608   11.827 0.000000 11.82718 
1 1 1   11  -18   13 o  709.415   23.786  5849.50  386.279  5849.50  386.279   0.0000   0.0000  709.415   23.786  ?   ?  0.000000 23.78568 
1 1 1   11  -18   14 o  223.850   10.114  576.953   51.766  576.953   51.766   0.0000   0.0000  223.850   10.114  ?   ?  0.000000 10.11365 
1 1 1   11  -18   15 o  382.067   9.9961  1678.69   87.477  1704.31  122.822  1652.32  124.621  384.378   13.962  378.386   14.393 5.992004 20.05208 
1 1 1   11  -18   16 o   81.466   5.8714   76.539   10.892   67.805   14.806   86.840   16.079   76.353   8.6088   86.574   8.1992 -10.22153 11.88855 
1 1 1   11  -18   17 o  252.264   7.6501  731.389   44.189  716.231   61.833  747.211   63.175  249.293   10.846  254.637   10.847 -5.344055 15.33908 
1 1 1   11  -18   18 o  225.729   7.2554  585.652   37.496  604.815   52.394  565.534   53.684  229.116   9.9994  221.463   10.605 7.652481 14.57577 
1 1 1   11  -18   19 o  171.745   9.3788  340.161   36.786   0.0000   0.0000  340.161   36.786  ?   ?   171.745   9.3788 0.000000 9.378766 
1 1 1   11  -18   20 o  213.269   10.136  524.598   49.415   0.0000   0.0000  524.598   49.415  ?   ?   213.269   10.136 0.000000 10.13628 
1 1 1   11  -18   21 o  367.314   9.7344  1553.78   81.896  1653.94  115.267  1451.69  116.377  378.210   13.315  354.045   14.369 24.16486 19.58965 
1 1 1   11  -18   22 o   90.742   5.9304   94.935   12.269   89.149   17.008  101.213   17.716   87.629   8.5762   93.450   8.3577 -5.820747 11.97504 
1 1 1   11  -18   23 o  103.785   5.9613  124.088   14.123  145.711   19.660  101.029   20.303  112.324   7.6814   93.177   9.6440 19.14653 12.32929 
1 1 1   11  -18   24 o  147.626   6.2576  250.783   21.129  256.375   29.480  244.876   30.299  149.000   8.6679  145.549   9.1267 3.451248 12.58689 
1 1 1   11  -18   25 o   83.169   5.9787   79.866   11.323   84.763   15.740   74.613   16.301   85.440   8.1340   79.979   9.0495 5.460609 12.16778 
1 1 1   11  -18   26 o  183.221   6.6713  386.446   27.974  393.139   39.224  379.517   39.908  184.431   9.3073  181.143   9.6451 3.287399 13.40355 
1 1 1   11  -18   27 o   82.465   8.4226   79.162   15.699   79.162   15.699   0.0000   0.0000   82.465   8.4226  ?   ?  0.000000 8.422564 
1 1 1   11  -18   28 o  187.766   9.4916  408.083   40.723  408.083   40.723   0.0000   0.0000  187.766   9.4916  ?   ?  0.000000 9.491596 
1 1 1   11  -18   29 o  163.552   6.4835  308.220   24.261  326.127   33.871  289.352   34.766  167.875   8.8322  157.950   9.6475 9.924744 13.07981 
1 1 1   11  -18   30 f   29.469   8.3528   10.274   5.9000   18.190   8.0471   1.0725   8.6762   38.911   9.1721   23.227   9.7200 15.68411 13.36430 
1 1 1   11  -18   31 o  211.177   7.1827  514.466   34.722  437.652   47.971  598.991   50.321  193.943   10.833  227.306   9.6791 -33.36313 14.52692 
1 1 1   11  -18   32 f  201.744   10.198  473.201   47.012   0.0000   0.0000  473.201   47.012  ?   ?   201.744   10.198 0.000000 10.19817 
1 1 1   11  -18   33 o  302.390   12.529  1070.83   86.664   0.0000   0.0000  1070.83   86.664  ?   ?   302.390   12.529 0.000000 12.52892 
1 1 1   11  -18   34 o  217.576   10.190  551.687   50.683  551.687   50.683   0.0000   0.0000  217.576   10.190  ?   ?  0.000000 10.18964 
1 1 1   11  -18   35 o   23.076   8.6867   4.5527   6.2492   1.4700   7.6284   10.843   10.897   22.110   9.1721   32.607   11.596 -10.49789 14.78522 
1 1 1   11  -18   36 o  120.516   9.8234  170.681   26.905   0.0000   0.0000  170.681   26.905  ?   ?   120.516   9.8234 0.000000 9.823446 
1 1 1   11  -18   37 o  118.642   6.7525  163.608   18.290  162.557   25.418  164.738   26.337  117.463   9.5211  118.155   9.8119 -0.6920776 13.67199 
1 1 1   11  -18   38 f   64.367   7.4005   48.853   10.721   44.848   14.944   53.101   15.391   60.586   11.171   66.275   10.478 -5.689037 15.31590 
1 1 1   11  -18   39 o   80.797   10.388   78.787   18.796   78.787   18.796   0.0000   0.0000   80.797   10.388  ?   ?  0.000000 10.38757 
1 1 1   11  -18   40 o  107.467   9.5531  138.414   23.290  138.414   23.290   0.0000   0.0000  107.467   9.5531  ?   ?  0.000000 9.553074 
1 1 1   11  -18   41 o  141.929   6.8616  236.808   22.259  232.441   30.371  241.874   32.718  138.975   9.5916  141.370   10.163 -2.395340 13.97472 
1 1 1   11  -18   42 o  123.804   7.2457  181.577   20.474  183.877   29.303  179.382   28.619  122.415   10.545  120.995   10.419 1.420868 14.82392 
1 1 1   11  -18   43 o  102.955   10.750  132.153   25.000   0.0000   0.0000  132.153   25.000  ?   ?   102.955   10.750 0.000000 10.75047 
1 1 1   11  -18   44 o   82.950   8.7583   84.412   16.404   95.102   25.482   76.847   21.436   84.459   13.624   76.507   12.664 7.951767 18.60134 
1 1 1   11  -18   45 o   30.040   11.471   9.3485   10.992   16.579   16.972   4.1248   14.426   37.430   14.264   29.208   12.394 8.221714 18.89657 
1 1 1   11  -18   46 o   38.491   12.201   19.770   12.078   7.9879   20.600   25.942   14.909   34.410   14.713   43.253   13.536 -8.842987 19.99205 
1 1 1   11  -18   47 o   64.351   9.9631   53.640   14.223   46.828   22.478   58.188   18.368   54.527   16.542   64.754   12.827 -10.22672 20.93285 
1 1 1   11  -18   48 o   23.695   10.320   0.9992   10.507   9.1412   16.108  -5.0294   13.861   31.696   13.253   24.017   11.031 7.679115 17.24280 
1 1 1   11  -18   49 o   33.612   12.387   14.849   12.577   14.849   12.577   0.0000   0.0000   33.612   12.387  ?   ?  0.000000 12.38685 
1 1 1   11  -17    0 o   95.502   6.4827  105.107   14.109  103.579   18.730  107.111   21.452   94.591   8.7360   96.074   9.8806 -1.483383 13.18875 
1 1 1   11  -17    1 o  363.514   9.7817  1518.35   81.441  1383.48  113.358  1662.22  117.081  346.488   14.302  379.955   13.463 -33.46616 19.64185 
1 1 1   11  -17    2 o  673.332   15.997  5219.39  246.933  5087.31  347.301  5354.42  351.163  662.868   22.889  680.166   22.553 -17.29742 32.13310 
1 1 1   11  -17    3 o  326.759   9.1621  1226.47   68.563  1230.07   95.400  1222.62   98.606  326.912   12.754  325.867   13.227 1.044464 18.37459 
1 1 1   11  -17    4 o  303.845   12.604  1062.65   87.599   0.0000   0.0000  1062.65   87.599  ?   ?   303.845   12.604 0.000000 12.60355 
1 1 1   11  -17    5 o  971.123   32.168 10991.37  715.155   0.0000   0.0000 10991.37  715.155  ?   ?   971.123   32.168 0.000000 32.16817 
1 1 1   11  -17    6 o  413.656   15.357  1970.92  145.378   0.0000   0.0000  1970.92  145.378  ?   ?   413.656   15.357 0.000000 15.35730 
1 1 1   11  -17    7 o  388.517   10.241  1734.07   91.130  1792.29  127.386  1673.05  130.422  394.596   14.105  381.124   14.956 13.47205 20.55829 
1 1 1   11  -17    8 o  290.559   8.4226  969.535   56.043  979.813   77.994  958.563   80.582  291.842   11.681  288.606   12.207 3.235931 16.89585 
1 1 1   11  -17    9 o  1085.22   35.671 13776.45  886.213 13776.45  886.213   0.0000   0.0000  1085.22   35.671  ?   ?  0.000000 35.67060 
1 1 1   11  -17   10 o  474.423   11.783  2585.56  128.151  2478.92  179.903  2695.42  182.592  463.686   16.953  483.610   16.494 -19.92389 23.65279 
1 1 1   11  -17   11 o  199.474   10.052  457.995   45.816   0.0000   0.0000  457.995   45.816  ?   ?   199.474   10.052 0.000000 10.05163 
1 1 1   11  -17   12 o  169.533   6.4930  330.166   25.188  311.517   34.845  350.574   36.451  164.472   9.2793  174.520   9.1429 -10.04805 13.02686 
1 1 1   11  -17   13 o  129.294   6.1213  192.177   18.092  179.506   24.927  206.283   26.300  124.746   8.7724  133.783   8.6214 -9.036537 12.29973 
1 1 1   11  -17   14 o  216.255   9.9469  538.236   49.180  538.236   49.180   0.0000   0.0000  216.255   9.9469  ?   ?  0.000000 9.946868 
1 1 1   11  -17   15 o  280.087   11.402  903.210   73.056  903.210   73.056   0.0000   0.0000  280.087   11.402  ?   ?  0.000000 11.40183 
1 1 1   11  -17   16 o  368.894   13.704  1568.87  115.687  1568.87  115.687   0.0000   0.0000  368.894   13.704  ?   ?  0.000000 13.70375 
1 1 1   11  -17   17 o  256.585   7.7386  756.476   45.467  774.958   63.573  737.124   65.052  259.415   10.713  252.931   11.247 6.483704 15.53286 
1 1 1   11  -17   18 o  108.391   5.8637  135.190   14.516  130.719   20.097  140.066   20.989  106.365   8.3080  110.117   8.3774 -3.752502 11.79841 
1 1 1   11  -17   19 o  241.260   7.4808  668.982   41.325  662.717   57.766  675.548   59.142  239.809   10.533  242.105   10.682 -2.296326 15.00210 
1 1 1   11  -17   20 o  646.290   15.435  4826.75  228.682  5040.60  322.608  4610.77  324.208  657.658   21.427  628.409   22.542 29.24908 31.10037 
1 1 1   11  -17   21 o  115.758   8.5508  154.848   22.531   0.0000   0.0000  154.848   22.531  ?   ?   115.758   8.5508 0.000000 8.550775 
1 1 1   11  -17   22 o  122.761   8.7148  174.146   24.366   0.0000   0.0000  174.146   24.366  ?   ?   122.761   8.7148 0.000000 8.714798 
1 1 1   11  -17   23 o  114.674   5.9934  151.384   15.701  163.264   21.867  138.741   22.559  118.901   8.0701  109.445   9.0727 9.456047 12.14250 
1 1 1   11  -17   24 o  277.920   8.1017  888.959   51.562  909.794   72.307  867.401   73.550  280.632   11.262  273.912   11.740 6.720093 16.26876 
1 1 1   11  -17   25 o  261.609   7.8568  787.801   47.066  862.634   66.045  710.584   67.089  273.305   10.561  247.765   11.846 25.54060 15.87033 
1 1 1   11  -17   26 o  253.737   7.7103  741.332   44.797  763.924   62.874  718.039   63.843  257.044   10.693  249.084   11.209 7.960007 15.49189 
1 1 1   11  -17   27 o  327.533   9.0315  1237.36   67.749  1338.86   95.278  1133.55   96.354  339.833   12.250  312.276   13.491 27.55695 18.22305 
1 1 1   11  -17   28 o  134.514   6.1696  208.423   18.974  205.000   26.430  212.064   27.256  133.076   8.7115  135.340   8.8333 -2.264252 12.40640 
1 1 1   11  -17   29 f   21.818   8.3087   3.8032   5.7563   3.8032   5.7563   0.0000   0.0000   21.818   8.3087  ?   ?  0.000000 8.308718 
1 1 1   11  -17   30 o  398.063   10.355  1834.82   94.410  1740.22  132.759  1931.61  134.285  385.488   15.052  406.506   14.433 -21.01794 20.85336 
1 1 1   11  -17   31 o  299.243   8.5294  1034.38   58.452  1024.53   81.941  1044.58   83.406  296.670   12.074  299.525   12.172 -2.855438 17.14454 
1 1 1   11  -17   32 o   79.129   6.3256   72.525   11.379   59.655   14.942   90.297   17.558   71.218   9.3799   87.966   8.8258 -16.74886 12.87933 
1 1 1   11  -17   34 o  302.066   12.484  1068.89   86.259   0.0000   0.0000  1068.89   86.259  ?   ?   302.066   12.484 0.000000 12.48361 
1 1 1   11  -17   35 o  121.108   9.7453  171.523   26.828   0.0000   0.0000  171.523   26.828  ?   ?   121.108   9.7453 0.000000 9.745252 
1 1 1   11  -17   36 o   12.569   5.7843  -2.9375   3.8372   0.3677   4.0915 -27.0697   11.056   15.824   6.6519   15.820   7.8619 0.4080772E-02 10.29842 
1 1 1   11  -17   37 o  123.630   6.7429  177.383   19.038  178.688   26.500  175.990   27.369  123.362   9.4423  122.296   9.8454 1.066093 13.64145 
1 1 1   11  -17   38 o  132.964   6.7373  205.529   20.469  207.581   28.496  203.341   29.422  132.747   9.4252  131.214   9.8531 1.532776 13.63518 
1 1 1   11  -17   39 o   16.891   7.9375  -8.0572   7.8412  -0.3911   11.108 -15.6705   11.070   24.897   10.727   18.576   8.9246 6.320404 13.95423 
1 1 1   11  -17   40 o   80.175   10.189   77.641   18.304   77.641   18.304   0.0000   0.0000   80.175   10.189  ?   ?  0.000000 10.18871 
1 1 1   11  -17   41 o   30.952   11.154   10.124   10.116   10.124   10.116   0.0000   0.0000   30.952   11.154  ?   ?  0.000000 11.15375 
1 1 1   11  -17   42 o   54.997   9.0702   37.005   11.037   16.464   16.936   52.169   14.552   38.707   14.354   65.089   10.078 -26.38105 17.53888 
1 1 1   11  -17   43 o   17.549   8.4579 -14.4271   10.129 -10.4507   19.389 -15.9198   11.879   28.111   12.960   19.209   9.2329 8.901884 15.91261 
1 1 1   11  -17   44 o   39.265   13.699   19.317   15.152   0.0000   0.0000   19.317   15.152  ?   ?    39.265   13.699 0.000000 13.69896 
1 1 1   11  -17   45 o   14.790   7.2157 -13.7412   7.9827 -13.7695   18.527 -13.7347   8.8460   25.957   12.199   15.972   7.7476 9.985089 14.45114 
1 1 1   11  -17   46 o   29.653   11.307   9.1621   10.669   6.1284   16.177   11.497   14.193   31.300   13.196   33.124   12.931 -1.823433 18.47539 
1 1 1   11  -17   47 o   43.529   12.189   25.975   12.644   18.214   20.677   30.610   15.979   38.763   15.459   46.313   13.925 -7.549969 20.80578 
1 1 1   11  -17   48 o   45.460   12.145   28.958   12.897   31.121   20.781   27.602   16.447   44.861   16.008   43.254   14.282 1.606972 21.45319 
1 1 1   11  -17   49 o   10.707   5.4111 -20.6218   6.4165  -9.1602   7.8494 -43.7067   11.140   15.917   7.6118   0.0000   0.0000 15.91708 7.611850 
1 1 1   11  -16    0 o  397.737   10.499  1817.62   95.645  1754.27  133.655  1884.11  136.930  390.253   14.967  404.479   14.792 -14.22668 21.04365 
1 1 1   11  -16    1 o  603.383   14.531  4185.77  201.003  4012.79  282.468  4363.22  286.089  589.458   20.937  614.819   20.326 -25.36066 29.18029 
1 1 1   11  -16    2 o  235.101   7.6926  634.727   41.404  649.219   57.292  618.884   59.904  237.580   10.545  231.891   11.303 5.689346 15.45827 
1 1 1   11  -16    3 o  162.487   6.7056  303.315   24.924  301.343   34.106  305.576   36.513  161.792   9.2338  162.882   9.8243 -1.090027 13.48259 
1 1 1   11  -16    4 o  175.073   6.8246  352.058   27.338  369.795   37.622  332.216   39.792  179.289   9.1841  169.827   10.269 9.462494 13.77677 
1 1 1   11  -16    5 o  101.362   9.1929  118.851   21.129   0.0000   0.0000  118.851   21.129  ?   ?   101.362   9.1929 0.000000 9.192924 
1 1 1   11  -16    6 o   45.883   10.565   25.134   10.883   0.0000   0.0000   25.134   10.883  ?   ?    45.883   10.565 0.000000 10.56498 
1 1 1   11  -16    7 o  658.123   22.357  4999.43  336.816   0.0000   0.0000  4999.43  336.816  ?   ?   658.123   22.357 0.000000 22.35724 
1 1 1   11  -16    8 o  556.384   19.084  3567.76  243.053  3567.76  243.053   0.0000   0.0000  556.384   19.084  ?   ?  0.000000 19.08407 
1 1 1   11  -16    9 o  387.103   10.168  1720.93   90.157  1747.50  126.168  1693.22  128.877  389.730   14.145  383.566   14.684 6.164215 20.38872 
1 1 1   11  -16   10 o  489.776   17.352  2763.36  194.522   0.0000   0.0000  2763.36  194.522  ?   ?   489.776   17.352 0.000000 17.35232 
1 1 1   11  -16   11 f  272.067   8.0487  849.898   50.145  838.852   69.917  861.599   71.957  270.063   11.318  273.692   11.494 -3.629028 16.13139 
1 1 1   11  -16   12 o  540.989   13.141  3362.68  162.967  3312.80  229.295  3413.59  231.665  535.986   18.690  544.103   18.600 -8.116943 26.36818 
1 1 1   11  -16   13 o   56.248   6.5597   36.780   8.2999   51.297   11.379   20.276   12.133   66.436   7.6085   41.597   12.038 24.83891 14.24106 
1 1 1   11  -16   14 o  246.702   7.5985  698.924   42.922  711.880   59.919  685.269   61.515  248.767   10.531  244.022   11.025 4.745056 15.24609 
1 1 1   11  -16   15 o  195.185   6.8316  437.575   30.521  452.325   42.493  421.857   43.865  198.276   9.3752  191.412   10.032 6.864212 13.73058 
1 1 1   11  -16   16 o  291.382   11.674  977.338   77.822  977.338   77.822   0.0000   0.0000  291.382   11.674  ?   ?  0.000000 11.67406 
1 1 1   11  -16   17 o   73.407   8.4531   62.676   13.966   62.676   13.966   0.0000   0.0000   73.407   8.4531  ?   ?  0.000000 8.453140 
1 1 1   11  -16   18 f  420.730   10.723  2035.91  103.334  2036.89  145.262  2034.91  147.027  420.127   15.107  419.886   15.300 0.2411804 21.50157 
1 1 1   11  -16   19 o  520.964   12.740  3124.44  152.157  3157.24  214.337  3091.12  216.039  522.283   17.928  516.683   18.268 5.600220 25.59574 
1 1 1   11  -16   20 o  110.025   5.9788  139.313   15.023  159.855   20.846  117.112   21.671  117.733   7.7669  100.498   9.5200 17.23548 12.28638 
1 1 1   11  -16   21 o  416.652   10.633  1998.59  101.478  1945.08  142.761  2053.25  144.275  410.091   15.212  421.417   14.958 -11.32562 21.33399 
1 1 1   11  -16   22 o   51.289   9.1746   31.156   10.391   0.0000   0.0000   31.156   10.391  ?   ?    51.289   9.1746 0.000000 9.174647 
1 1 1   11  -16   23 o  334.709   13.009  1294.93   99.630   0.0000   0.0000  1294.93   99.630  ?   ?   334.709   13.009 0.000000 13.00921 
1 1 1   11  -16   24 f   76.010   6.0058   66.742   10.380   73.710   14.410   59.227   14.965   79.680   7.9967   71.131   9.4078 8.548904 12.34720 
1 1 1   11  -16   25 o  294.926   8.3824  1001.26   56.616  990.284   79.469  1012.58   80.679  292.678   11.869  295.949   11.916 -3.271301 16.81858 
1 1 1   11  -16   26 o  261.936   7.8380  789.769   47.012  787.727   65.903  791.885   67.083  261.055   11.037  261.710   11.207 -0.6553955 15.72968 
1 1 1   11  -16   27 o  123.862   6.0653  176.670   17.170  175.198   23.919  178.235   24.662  123.064   8.5311  124.105   8.7240 -1.041138 12.20191 
1 1 1   11  -16   28 f  112.862   5.9729  146.769   15.399  151.453   21.298  141.638   22.290  114.399   8.1749  110.514   8.8727 3.885300 12.06459 
1 1 1   11  -16   29 o  156.921   6.3883  283.591   22.933  286.247   31.974  280.776   32.910  157.306   8.9027  155.733   9.2600 1.573730 12.84550 
1 1 1   11  -16   30 o   89.572   8.4089   93.305   17.065   93.305   17.065   0.0000   0.0000   89.572   8.4089  ?   ?  0.000000 8.408874 
1 1 1   11  -16   31 o  191.321   9.5758  424.088   41.865  424.088   41.865   0.0000   0.0000  191.321   9.5758  ?   ?  0.000000 9.575830 
1 1 1   11  -16   32 f  192.838   9.6220  431.137   42.402  431.137   42.402   0.0000   0.0000  192.838   9.6220  ?   ?  0.000000 9.622005 
1 1 1   11  -16   33 f  160.110   6.6078  295.721   24.201  276.004   33.036  318.559   35.554  154.163   9.3924  165.660   9.4007 -11.49651 13.28876 
1 1 1   11  -16   34 o  124.286   6.2731  178.353   17.815  131.662   24.100  234.610   26.454  106.071   10.030  142.264   8.1454 -36.19341 12.92099 
1 1 1   11  -16   35 o  125.382   9.7104  183.538   27.693   0.0000   0.0000  183.538   27.693  ?   ?   125.382   9.7104 0.000000 9.710364 
1 1 1   11  -16   36 o  152.844   6.5826  270.101   23.010  237.678   31.117  309.226   34.182  142.659   9.5701  162.912   9.1898 -20.25285 13.26801 
1 1 1   11  -16   37 f  145.374   6.5404  244.667   21.741  212.526   29.288  284.113   32.446  134.698   9.5467  155.972   9.1141 -21.27441 13.19878 
1 1 1   11  -16   38 o   85.444   7.1447   85.232   13.867   78.211   18.109   95.186   21.561   81.123   9.9453   89.361   10.740 -8.238388 14.63736 
1 1 1   11  -16   39 o  178.060   7.0130  369.055   28.570  346.464   39.118  394.884   41.827  171.161   10.013  182.760   10.022 -11.59921 14.16688 
1 1 1   11  -16   40 o   94.743   6.9673  105.151   15.027   90.063   19.703  126.130   23.233   86.597   10.115  102.704   9.9940 -16.10690 14.21959 
1 1 1   11  -16   41 o  151.505   9.4401  273.761   32.624  273.761   32.624   0.0000   0.0000  151.505   9.4401  ?   ?  0.000000 9.440123 
1 1 1   11  -16   42 o   94.936   9.3135  108.602   20.009  108.602   20.009   0.0000   0.0000   94.936   9.3135  ?   ?  0.000000 9.313467 
1 1 1   11  -16   43 o   65.551   9.8368   52.923   14.326   57.649   23.025   49.938   18.300   65.396   15.581   61.987   13.278 3.409309 20.47141 
1 1 1   11  -16   44 o   90.009   8.1714   97.765   16.677   97.834   25.349   97.712   22.145   86.780   13.154   88.106   11.218 -1.326828 17.28802 
1 1 1   11  -16   45 o   32.576   12.222   11.546   12.350   0.0000   0.0000   11.546   12.350  ?   ?    32.576   12.222 0.000000 12.22240 
1 1 1   11  -16   46 o   44.352   11.966   26.293   12.446   19.856   20.722   29.925   15.566   40.383   15.664   46.570   13.681 -6.186699 20.79722 
1 1 1   11  -16   47 o   39.820   12.211   21.349   12.206   19.718   20.260   22.279   15.292   39.727   15.466   40.493   13.777 -0.7657013 20.71258 
1 1 1   11  -16   48 o   44.888   12.383   28.150   13.156   62.296   20.821   5.4552   16.975   65.687   14.239   30.826   13.271 34.86067 19.46425 
1 1 1   11  -16   49 o   19.706   9.0558  -4.6473   9.3585   2.2596   13.385 -11.2534   13.090   26.692   11.636   21.204   10.052 5.487785 15.37652 
1 1 1   11  -16   50 o   44.390   10.294   26.614   10.272   28.499   13.222   23.745   16.313   44.513   12.465   40.097   14.196 4.416817 18.89166 
1 1 1   11  -15    0 o  654.317   22.188  4942.69  332.341  4942.69  332.341   0.0000   0.0000  654.317   22.188  ?   ?  0.000000 22.18834 
1 1 1   11  -15    1 o  722.300   17.145  6000.21  283.891  6192.34  399.858  5804.93  403.126  732.243   23.852  708.714   24.851 23.52911 34.44566 
1 1 1   11  -15    2 o  407.207   10.709  1904.30   99.885  1972.44  139.811  1833.27  142.754  414.079   14.752  399.094   15.633 14.98483 21.49479 
1 1 1   11  -15    3 o  599.528   14.507  4128.90  199.386  4198.63  280.412  4057.59  283.564  603.605   20.294  593.275   20.882 10.33038 29.11869 
1 1 1   11  -15    4 o  119.915   6.3099  165.344   17.285  160.994   23.645  170.337   25.330  118.143   8.7936  121.509   9.1610 -3.367012 12.69844 
1 1 1   11  -15    5 o  164.116   6.6779  309.370   25.072  315.855   34.517  302.126   36.478  165.683   9.1229  161.976   9.8706 3.706970 13.44085 
1 1 1   11  -15    6 o  469.528   11.796  2531.93  126.863  2490.68  177.944  2574.57  180.915  465.220   16.712  473.000   16.711 -7.779785 23.63356 
1 1 1   11  -15    8 o  148.629   9.4237  254.445   31.944   0.0000   0.0000  254.445   31.944  ?   ?   148.629   9.4237 0.000000 9.423718 
1 1 1   11  -15    9 o  843.447   27.955  8226.69  539.781   0.0000   0.0000  8226.69  539.781  ?   ?   843.447   27.955 0.000000 27.95510 
1 1 1   11  -15   10 o  767.524   17.985  6774.74  316.439  6920.63  446.131  6627.03  448.906  774.115   25.173  757.334   25.895 16.78125 36.11384 
1 1 1   11  -15   11 o  544.724   13.177  3407.44  164.545  3200.60  231.460  3618.79  233.965  527.041   19.189  560.596   18.230 -33.55536 26.46788 
1 1 1   11  -15   12 o  355.199   9.4891  1448.65   77.198  1390.36  108.134  1509.23  110.246  347.654   13.594  362.260   13.298 -14.60593 19.01670 
1 1 1   11  -15   13 o  705.818   16.563  5729.06  268.002  5555.29  377.857  5904.98  380.178  693.420   23.805  715.070   23.223 -21.65076 33.25656 
1 1 1   11  -15   14 o  144.123   6.2611  238.658   20.637  242.147   28.538  234.834   29.878  145.021   8.6230  142.763   9.1779 2.257980 12.59330 
1 1 1   11  -15   15 f  162.729   6.4055  304.178   23.849  301.923   33.204  306.580   34.276  161.957   8.9783  163.188   9.1996 -1.231171 12.85463 
1 1 1   11  -15   16 o  372.583   9.8154  1594.71   83.763  1650.62  117.605  1537.15  119.331  378.682   13.569  365.334   14.276 13.34863 19.69568 
1 1 1   11  -15   17 o  182.473   9.2197  383.206   38.442  383.206   38.442   0.0000   0.0000  182.473   9.2197  ?   ?  0.000000 9.219726 
1 1 1   11  -15   18 o  186.006   9.2878  398.252   39.479  398.252   39.479   0.0000   0.0000  186.006   9.2878  ?   ?  0.000000 9.287841 
1 1 1   11  -15   19 o  418.525   15.061  2020.75  144.270  2020.75  144.270   0.0000   0.0000  418.525   15.061  ?   ?  0.000000 15.06134 
1 1 1   11  -15   20 o  247.404   7.5544  703.278   42.796  694.411   59.824  712.571   61.246  245.547   10.653  248.730   10.767 -3.183243 15.14619 
1 1 1   11  -15   21 o  336.754   9.1236  1303.96   70.369  1305.90   98.754  1301.96  100.297  336.489   12.826  335.945   13.048 0.5444336 18.29622 
1 1 1   11  -15   22 o  246.493   7.5603  698.389   42.671  705.202   59.749  691.297   60.961  247.366   10.561  244.869   10.887 2.497299 15.16751 
1 1 1   11  -15   23 o  188.403   9.6503  409.306   41.541   0.0000   0.0000  409.306   41.541  ?   ?   188.403   9.6503 0.000000 9.650329 
1 1 1   11  -15   24 f  302.536   12.175  1057.17   84.270   0.0000   0.0000  1057.17   84.270  ?   ?   302.536   12.175 0.000000 12.17542 
1 1 1   11  -15   25 o   89.574   5.9472   92.519   12.143  113.465   16.912   70.231   17.446   99.086   7.5011   77.459   10.062 21.62709 12.55057 
1 1 1   11  -15   26 o  104.084   5.9081  124.792   14.039  138.066   19.393  110.173   20.351  109.311   7.7899   97.403   9.2238 11.90777 12.07319 
1 1 1   11  -15   27 o  486.330   12.122  2733.25  135.151  2923.10  190.486  2540.81  191.785  500.888   16.612  466.301   17.975 34.58710 24.47555 
1 1 1   11  -15   28 o  351.828   9.4469  1427.85   76.125  1429.60  106.990  1426.06  108.336  350.950   13.323  350.454   13.510 0.4962769 18.97401 
1 1 1   11  -15   29 o  385.801   10.123  1719.55   89.454  1769.34  125.848  1668.69  127.177  389.921   14.102  378.412   14.688 11.50912 20.36212 
1 1 1   11  -15   30 o  231.180   10.611  619.252   56.082   0.0000   0.0000  619.252   56.082  ?   ?   231.180   10.611 0.000000 10.61053 
1 1 1   11  -15   31 o  120.530   8.5111  168.369   23.366  168.369   23.366   0.0000   0.0000  120.530   8.5111  ?   ?  0.000000 8.511099 
1 1 1   11  -15   32 o  208.608   9.9277  504.482   47.340  504.482   47.340   0.0000   0.0000  208.608   9.9277  ?   ?  0.000000 9.927659 
1 1 1   11  -15   33 o  298.684   8.5498  1030.99   58.482  1061.28   81.970  999.581   83.461  301.910   11.867  292.753   12.465 9.156738 17.20995 
1 1 1   11  -15   34 o  302.303   12.497  1067.73   86.416   0.0000   0.0000  1067.73   86.416  ?   ?   302.303   12.497 0.000000 12.49659 
1 1 1   11  -15   35 o  189.339   6.8923  413.943   29.866  374.623   41.285  457.110   43.258  179.352   10.082  198.327   9.5424 -18.97491 13.88168 
1 1 1   11  -15   36 o   90.819   10.270   97.124   21.007   0.0000   0.0000   97.124   21.007  ?   ?    90.819   10.270 0.000000 10.26965 
1 1 1   11  -15   37 o  177.579   6.8382  364.866   27.786  292.642   37.965  448.180   40.775  157.960   10.545  196.157   9.0924 -38.19704 13.92332 
1 1 1   11  -15   38 o   98.399   6.7074  112.515   15.040   89.679   19.300  147.828   24.000   87.068   9.8415  112.170   9.4200 -25.10210 13.62324 
1 1 1   11  -15   39 o  134.718   6.7193  210.920   20.686  200.836   28.779  221.699   29.754  130.485   9.6900  137.194   9.5196 -6.708511 13.58374 
1 1 1   11  -15   40 o   86.519   7.2358   87.798   14.220   75.840   18.678  104.286   21.933   79.346   10.528   93.272   10.436 -13.92537 14.82417 
1 1 1   11  -15   41 o  124.299   6.7489  180.647   19.159  146.994   25.715  222.633   28.723  110.648   10.255  136.910   9.2050 -26.26247 13.78003 
1 1 1   11  -15   42 o  106.068   9.2266  134.808   22.212  134.808   22.212   0.0000   0.0000  106.068   9.2266  ?   ?  0.000000 9.226624 
1 1 1   11  -15   43 o   51.764   16.474   35.683   22.001   35.683   22.001   0.0000   0.0000   51.764   16.474  ?   ?  0.000000 16.47445 
1 1 1   11  -15   44 o   54.518   11.526   38.056   13.953   62.610   22.474   22.655   17.799   68.350   14.775   42.491   14.846 25.85959 20.94489 
1 1 1   11  -15   45 o   39.221   12.199   19.867   12.131   22.579   20.192   18.335   15.175   42.455   15.686   38.557   13.688 3.898632 20.81860 
1 1 1   11  -15   46 o   32.006   12.017   11.210   11.943   0.0000   0.0000   11.210   11.943  ?   ?    32.006   12.017 0.000000 12.01722 
1 1 1   11  -15   47 o   28.786   12.098   4.7171   13.531   0.0000   0.0000   4.7171   13.531  ?   ?    28.786   12.098 0.000000 12.09840 
1 1 1   11  -15   48 o   46.758   11.855   29.834   12.722   35.110   20.425   26.490   16.263   48.213   15.916   43.110   14.200 5.102486 21.32994 
1 1 1   11  -15   49 o   38.560   11.416   20.411   10.804   31.209   15.426   10.017   15.135   46.187   13.633   31.860   13.037 14.32633 18.86317 
1 1 1   11  -15   50 o   34.726   10.354   16.238   8.8626   29.483   12.144   1.1462   12.963   46.011   11.536   25.800   11.343 20.21194 16.17891 
1 1 1   11  -14    0 o  863.641   28.585  8629.21  565.167  8629.21  565.167   0.0000   0.0000  863.641   28.585  ?   ?  0.000000 28.58533 
1 1 1   11  -14    1 o  333.990   13.138  1282.68  100.398  1282.68  100.398   0.0000   0.0000  333.990   13.138  ?   ?  0.000000 13.13836 
1 1 1   11  -14    2 f  103.053   6.3195  122.229   14.858  108.552   20.337  137.887   21.759   96.836   9.2742  109.292   8.7579 -12.45627 12.75586 
1 1 1   11  -14    3 o  530.103   13.114  3225.85  159.363  3356.83  223.963  3091.52  226.811  540.088   18.115  518.159   19.127 21.92883 26.34350 
1 1 1   11  -14    4 o  230.434   7.5939  609.600   40.060  609.804   55.582  609.379   57.791  230.303   10.556  230.194   10.983 0.1092529 15.23320 
1 1 1   11  -14    5 o  103.674   6.2553  123.687   14.798  128.025   20.280  118.748   21.640  105.314   8.4715  101.310   9.4259 4.004372 12.67333 
1 1 1   11  -14    6 o  562.788   19.317  3645.93  248.845  3645.93  248.845   0.0000   0.0000  562.788   19.317  ?   ?  0.000000 19.31651 
1 1 1   11  -14    7 o  725.208   17.038  6042.83  283.250  5923.30  399.099  6164.16  402.070  716.698   24.326  731.196   24.019 -14.49744 34.18610 
1 1 1   11  -14    8 o  479.436   17.114  2644.50  187.793   0.0000   0.0000  2644.50  187.793  ?   ?   479.436   17.114 0.000000 17.11380 
1 1 1   11  -14    9 o  194.823   10.063  436.596   44.793   0.0000   0.0000  436.596   44.793  ?   ?   194.823   10.063 0.000000 10.06344 
1 1 1   11  -14   10 o  217.555   10.494  544.292   52.184   0.0000   0.0000  544.292   52.184  ?   ?   217.555   10.494 0.000000 10.49429 
1 1 1   11  -14   11 f  158.251   6.4423  287.636   23.322  283.921   32.333  291.666   33.673  157.069   9.0176  159.186   9.2675 -2.117249 12.93073 
1 1 1   11  -14   12 o  416.687   10.693  1993.65  102.054  2009.24  143.256  1977.57  145.420  417.965   14.975  414.620   15.326 3.345276 21.42755 
1 1 1   11  -14   13 o  179.964   6.6702  371.902   27.471  391.905   38.214  350.509   39.519  184.610   9.0571  174.502   9.9196 10.10771 13.43243 
1 1 1   11  -14   14 o  211.456   7.0337  513.360   34.049  446.137   47.242  586.026   49.117  196.891   10.505  225.802   9.5100 -28.91121 14.16989 
1 1 1   11  -14   15 o  519.622   12.689  3100.75  151.151  3073.07  212.742  3128.97  214.794  516.494   17.995  521.174   18.005 -4.680359 25.45585 
1 1 1   11  -14   16 o  589.647   14.149  3995.62  191.253  4054.89  269.551  3935.53  271.404  592.929   19.859  584.046   20.302 8.883423 28.39943 
1 1 1   11  -14   17 o  461.377   11.527  2444.72  121.923  2517.41  171.579  2370.57  173.285  467.490   16.034  453.540   16.695 13.95007 23.14752 
1 1 1   11  -14   18 o  316.554   12.300  1153.24   89.092  1153.24   89.092   0.0000   0.0000  316.554   12.300  ?   ?  0.000000 12.30044 
1 1 1   11  -14   19 o  154.304   8.7320  274.185   30.762  274.185   30.762   0.0000   0.0000  154.304   8.7320  ?   ?  0.000000 8.731973 
1 1 1   11  -14   20 o  304.663   11.998  1068.94   83.630  1068.94   83.630   0.0000   0.0000  304.663   11.998  ?   ?  0.000000 11.99762 
1 1 1   11  -14   21 o  380.184   9.9337  1662.01   86.503  1659.82  121.529  1664.26  123.154  379.342   13.999  379.822   14.169 -0.4794922 19.91796 
1 1 1   11  -14   22 o  315.029   8.7220  1140.92   62.928  1126.89   88.227  1155.44   89.782  312.624   12.335  316.556   12.396 -3.932251 17.48734 
1 1 1   11  -14   23 o  108.845   5.8966  136.347   14.658  137.388   20.465  135.251   21.006  109.050   8.2473  108.163   8.5407 0.8872681 11.87269 
1 1 1   11  -14   24 o  295.976   12.004  1011.08   81.277   0.0000   0.0000  1011.08   81.277  ?   ?   295.976   12.004 0.000000 12.00372 
1 1 1   11  -14   25 o  336.175   13.044  1306.47  100.334   0.0000   0.0000  1306.47  100.334  ?   ?   336.175   13.044 0.000000 13.04385 
1 1 1   11  -14   26 o   79.096   5.8029   72.206   10.449   52.679   14.399   93.923   15.185   66.971   9.6578   90.105   7.4172 -23.13444 12.17733 
1 1 1   11  -14   27 o  320.875   8.8613  1185.78   65.120  1185.51   91.430  1186.06   92.773  320.093   12.484  320.124   12.667 -0.3094482E-01 17.78454 
1 1 1   11  -14   28 o  193.175   6.8141  429.405   30.129  451.687   42.058  405.919   43.180  197.803   9.3012  187.370   10.090 10.43353 13.72298 
1 1 1   11  -14   29 o  282.064   8.2088  916.711   53.023  970.943   74.434  860.840   75.550  289.643   11.231  272.481   12.125 17.16232 16.52774 
1 1 1   11  -14   30 o  248.598   10.763  715.702   61.192  715.702   61.192   0.0000   0.0000  248.598   10.763  ?   ?  0.000000 10.76279 
1 1 1   11  -14   31 o  158.621   6.4002  289.819   23.225  301.768   32.463  277.290   33.242  161.516   8.8007  154.702   9.4180 6.813995 12.88998 
1 1 1   11  -14   32 o  124.062   8.5463  178.387   24.158  178.387   24.158   0.0000   0.0000  124.062   8.5463  ?   ?  0.000000 8.546288 
1 1 1   11  -14   34 o  129.835   6.1710  194.430   18.315  188.506   25.254  201.002   26.600  127.443   8.6962  131.586   8.8698 -4.142601 12.42166 
1 1 1   11  -14   35 o  267.774   8.0430  828.944   49.316  850.750   69.001  806.172   70.512  270.216   11.163  262.806   11.733 7.410645 16.19515 
1 1 1   11  -14   36 o   50.463   7.5301   30.039   8.4449   23.561   10.796   40.252   13.556   44.134   10.767   57.960   10.592 -13.82616 15.10417 
1 1 1   11  -14   37 o  110.847   9.8114  144.017   24.675   0.0000   0.0000  144.017   24.675  ?   ?   110.847   9.8114 0.000000 9.811394 
1 1 1   11  -14   38 o  200.691   7.1063  466.575   32.643  397.586   44.864  544.178   47.583  184.007   10.682  215.823   9.6417 -31.81627 14.38959 
1 1 1   11  -14   39 o   49.831   9.5626   29.981   10.527   27.745   13.386   33.605   17.041   47.503   12.222   52.081   13.981 -4.577358 18.57010 
1 1 1   11  -14   40 o  161.880   6.8987  304.997   25.542  301.931   34.879  308.541   37.509  159.956   9.5553  161.389   10.190 -1.432053 13.96957 
1 1 1   11  -14   41 o   97.362   6.7524  110.883   14.978  109.854   20.371  112.093   22.098   96.025   9.3731   96.712   10.117 -0.6862030 13.79133 
1 1 1   11  -14   42 o   54.554   8.5983   35.938   10.398   44.341   13.344   22.951   16.588   60.236   10.015   43.359   14.344 16.87778 17.49477 
1 1 1   11  -14   43 o   71.507   13.876   65.858   21.926   65.858   21.926   0.0000   0.0000   71.507   13.876  ?   ?  0.000000 13.87583 
1 1 1   11  -14   44 o   83.580   11.949   88.028   22.244   88.028   22.244   0.0000   0.0000   83.580   11.949  ?   ?  0.000000 11.94914 
1 1 1   11  -14   45 o   53.632   10.279   36.325   12.178   27.601   18.100   43.541   16.462   45.536   14.980   57.533   12.810 -11.99669 19.71088 
1 1 1   11  -14   46 o   53.872   10.868   37.411   12.958   29.354   20.989   42.374   16.473   46.189   16.122   56.165   13.044 -9.975410 20.73838 
1 1 1   11  -14   47 o   29.517   12.267   5.7122   13.681   0.0000   0.0000   5.7122   13.681  ?   ?    29.517   12.267 0.000000 12.26726 
1 1 1   11  -14   48 o   54.295   13.897   41.699   17.368   0.0000   0.0000   41.699   17.368  ?   ?    54.295   13.897 0.000000 13.89654 
1 1 1   11  -14   49 o   36.710   11.403   18.228   10.603   9.6734   14.910   26.979   15.081   31.711   12.954   43.256   13.624 -11.54538 18.79929 
1 1 1   11  -14   50 o   18.062   8.3169  -4.4748   7.9490  -4.4748   7.9490   0.0000   0.0000   18.062   8.3169  ?   ?  0.000000 8.316869 
1 1 1   11  -13    0 o  230.837   10.851  612.742   57.263  612.742   57.263   0.0000   0.0000  230.837   10.851  ?   ?  0.000000 10.85148 
1 1 1   11  -13    1 o  255.046   11.299  747.836   65.901  747.836   65.901   0.0000   0.0000  255.046   11.299  ?   ?  0.000000 11.29941 
1 1 1   11  -13    2 o  254.720   11.240  745.877   65.475  745.877   65.475   0.0000   0.0000  254.720   11.240  ?   ?  0.000000 11.24038 
1 1 1   11  -13    3 o  598.734   20.472  4126.85  280.577  4126.85  280.577   0.0000   0.0000  598.734   20.472  ?   ?  0.000000 20.47188 
1 1 1   11  -13    4 o  330.078   9.2048  1250.58   69.584  1172.28   97.233  1332.78   99.623  319.315   13.312  340.547   12.784 -21.23193 18.45629 
1 1 1   11  -13    5 o  575.331   19.727  3809.32  259.792  3809.32  259.792   0.0000   0.0000  575.331   19.727  ?   ?  0.000000 19.72662 
1 1 1   11  -13    6 o  353.848   9.6129  1437.20   77.905  1418.80  109.033  1456.38  111.353  351.328   13.563  355.950   13.672 -4.621887 19.25811 
1 1 1   11  -13    7 o  815.105   27.069  7664.61  505.106   0.0000   0.0000  7664.61  505.106  ?   ?   815.105   27.069 0.000000 27.06902 
1 1 1   11  -13    8 o  820.715   19.149  7741.58  360.285  7953.35  508.200  7527.59  510.849  830.379   26.732  807.649   27.632 22.72925 38.44611 
1 1 1   11  -13    9 o  409.813   10.617  1927.96   99.658  1937.01  139.753  1918.61  142.154  410.475   14.876  408.492   15.207 1.983490 21.27319 
1 1 1   11  -13   10 o  531.009   18.537  3244.46  225.311   0.0000   0.0000  3244.46  225.311  ?   ?   531.009   18.537 0.000000 18.53732 
1 1 1   11  -13   11 o  601.592   20.577  4167.11  283.365   0.0000   0.0000  4167.11  283.365  ?   ?   601.592   20.577 0.000000 20.57713 
1 1 1   11  -13   12 o  115.154   6.0740  152.464   15.978  151.168   21.839  153.958   23.438  114.502   8.3779  115.514   8.9198 -1.012459 12.23730 
1 1 1   11  -13   13 o  1308.24   29.732 19769.18  891.677 19086.70  1259.86 20454.18  1262.18  1279.41   43.016  1325.23   41.598 -45.81262 59.83949 
1 1 1   11  -13   14 o  207.830   7.0387  495.887   33.487  518.333   46.693  472.116   48.051  212.343   9.6171  202.583   10.381 9.759842 14.15125 
1 1 1   11  -13   15 o  418.047   10.710  2006.81  102.551  2084.44  144.068  1927.06  146.011  425.719   14.784  409.232   15.592 16.48669 21.48725 
1 1 1   11  -13   16 o  368.081   9.7165  1555.64   81.917  1574.59  115.031  1536.14  116.682  370.015   13.584  365.429   13.954 4.586060 19.47424 
1 1 1   11  -13   17 o  481.608   11.870  2663.19  131.052  2510.51  184.395  2819.03  186.291  466.837   17.260  494.837   16.445 -28.00024 23.83978 
1 1 1   11  -13   18 o  311.329   8.6888  1113.01   61.952  1182.58   86.832  1040.89   88.415  320.676   11.832  300.730   12.854 19.94580 17.47094 
1 1 1   11  -13   19 o  573.564   13.806  3782.38  181.535  3819.47  255.818  3744.75  257.651  575.185   19.429  569.453   19.767 5.731934 27.71651 
1 1 1   11  -13   20 o  948.521   31.311 10513.70  679.912 10513.70  679.912   0.0000   0.0000  948.521   31.311  ?   ?  0.000000 31.31137 
1 1 1   11  -13   21 o  413.601   14.914  1972.85  141.176  1972.85  141.176   0.0000   0.0000  413.601   14.914  ?   ?  0.000000 14.91387 
1 1 1   11  -13   22 o  445.210   11.197  2280.58  114.189  2251.67  160.623  2310.12  162.368  441.529   15.895  447.238   15.862 -5.708984 22.45532 
1 1 1   11  -13   23 o  409.612   10.548  1930.65   98.963  2092.27  139.258  1765.75  140.663  425.744   14.289  390.776   15.734 34.96814 21.25382 
1 1 1   11  -13   24 o  416.028   10.649  1992.64  101.479  2033.08  142.781  1951.37  144.257  419.358   14.876  410.721   15.348 8.636871 21.37401 
1 1 1   11  -13   25 o  448.688   16.142  2333.17  165.763   0.0000   0.0000  2333.17  165.763  ?   ?   448.688   16.142 0.000000 16.14178 
1 1 1   11  -13   26 o  154.430   9.0446  275.240   31.880   0.0000   0.0000  275.240   31.880  ?   ?   154.430   9.0446 0.000000 9.044621 
1 1 1   11  -13   27 o  334.258   9.1158  1286.63   69.786  1335.47   98.012  1236.41   99.388  339.835   12.603  326.806   13.294 13.02847 18.31817 
1 1 1   11  -13   28 o  130.083   6.0685  194.756   18.047  195.564   25.192  193.904   25.866  130.100   8.4930  129.511   8.7639 0.5888672 12.20393 
1 1 1   11  -13   29 o   88.851   5.9489   91.086   12.047   98.842   16.682   82.632   17.416   92.348   7.9577   84.203   9.1704 8.144196 12.14169 
1 1 1   11  -13   30 o  175.175   9.2213  354.722   36.900  354.722   36.900   0.0000   0.0000  175.175   9.2213  ?   ?  0.000000 9.221281 
1 1 1   11  -13   31 o  270.915   8.0159  846.115   49.728  830.938   69.626  861.919   71.049  267.696   11.372  272.644   11.393 -4.947632 16.09664 
1 1 1   11  -13   32 o   56.440   9.1807   37.697   11.471   0.0000   0.0000   37.697   11.471  ?   ?    56.440   9.1807 0.000000 9.180724 
1 1 1   11  -13   33 o  351.197   13.426  1439.08  107.897  1439.08  107.897   0.0000   0.0000  351.197   13.426  ?   ?  0.000000 13.42647 
1 1 1   11  -13   34 o  465.386   16.790  2555.49  178.834  2555.49  178.834   0.0000   0.0000  465.386   16.790  ?   ?  0.000000 16.78999 
1 1 1   11  -13   35 o  194.537   6.9130  436.642   30.780  438.255   42.858  434.924   44.234  194.295   9.6524  193.462   10.008 0.8333893 13.90423 
1 1 1   11  -13   36 o  192.355   6.9225  427.228   30.476  369.333   42.093  491.010   44.182  178.008   10.360  205.616   9.3981 -27.60773 13.98758 
1 1 1   11  -13   37 o  188.881   7.0189  412.347   30.339  322.278   41.208  518.961   44.833  165.947   10.892  211.296   9.2783 -45.34851 14.30830 
1 1 1   11  -13   38 o  176.537   10.343  364.933   41.674   0.0000   0.0000  364.933   41.674  ?   ?   176.537   10.343 0.000000 10.34271 
1 1 1   11  -13   39 o  209.351   10.805  515.875   51.681   0.0000   0.0000  515.875   51.681  ?   ?   209.351   10.805 0.000000 10.80515 
1 1 1   11  -13   40 o   71.048   7.3992   59.287   11.875   64.671   16.116   52.891   17.564   73.607   9.7939   65.759   12.097 7.847977 15.56474 
1 1 1   11  -13   41 o  223.059   7.5824  581.536   38.716  558.869   53.376  606.703   56.242  216.538   10.787  225.534   10.910 -8.996887 15.34241 
1 1 1   11  -13   42 o  116.268   8.8874  160.544   23.509  160.544   23.509   0.0000   0.0000  116.268   8.8874  ?   ?  0.000000 8.887415 
1 1 1   11  -13   43 o   30.179   11.500   8.3734   11.032   2.3560   17.528   12.321   14.197   31.809   13.586   34.952   13.107 -3.142849 18.87738 
1 1 1   11  -13   44 o   25.505   10.888   1.0667   11.249   15.974   19.727  -6.1157   13.693   39.571   15.301   24.631   11.178 14.94060 18.94941 
1 1 1   11  -13   45 o   88.696   12.974  101.429   25.600  101.429   25.600   0.0000   0.0000   88.696   12.974  ?   ?  0.000000 12.97390 
1 1 1   11  -13   46 o   60.427   9.8395   45.825   13.162   22.308   21.096   60.813   16.841   42.397   15.960   69.096   11.001 -26.69899 19.38406 
1 1 1   11  -13   47 o   91.557   7.9537  101.918   16.528   80.155   24.888  119.091   22.108   76.043   14.809   97.425   10.042 -21.38108 17.89312 
1 1 1   11  -13   48 o   83.050   11.726   90.420   21.704   0.0000   0.0000   90.420   21.704  ?   ?    83.050   11.726 0.000000 11.72562 
1 1 1   11  -13   49 f   21.531   10.017  -7.6286   11.984   0.0000   0.0000  -7.6286   11.984  ?   ?    21.531   10.017 0.000000 10.01731 
1 1 1   11  -13   50 o   78.242   7.6154   75.845   13.487   80.323   17.701   69.647   20.824   78.443   10.076   69.766   13.508 8.677383 16.85210 
1 1 1   11  -13   51 o   45.965   14.176   31.854   16.420   0.0000   0.0000   31.854   16.420  ?   ?    45.965   14.176 0.000000 14.17569 
1 1 1   11  -12    0 o  312.489   9.0561  1120.91   64.806  1089.61   90.932  1153.22   92.384  307.857   12.913  316.742   12.749 -8.885101 18.14648 
1 1 1   11  -12    1 o  656.885   15.733  4954.77  236.922  4976.67  334.214  4932.65  335.910  657.383   22.209  654.436   22.423 2.946594 31.56021 
1 1 1   11  -12    2 o  1030.73   33.725 12287.17  795.799 12287.17  795.799   0.0000   0.0000  1030.73   33.725  ?   ?  0.000000 33.72456 
1 1 1   11  -12    3 o  922.059   30.307  9816.82  639.757  9816.82  639.757   0.0000   0.0000  922.059   30.307  ?   ?  0.000000 30.30732 
1 1 1   11  -12    4 o  511.973   17.947  3014.63  210.309  3014.63  210.309   0.0000   0.0000  511.973   17.947  ?   ?  0.000000 17.94671 
1 1 1   11  -12    5 o  896.090   20.740  9230.36  426.055  9109.72  601.249  9352.04  603.824  888.420   29.563  900.227   29.298 -11.80627 41.62110 
1 1 1   11  -12    6 f  464.750   11.733  2479.60  124.910  2446.89  175.526  2513.16  177.794  461.310   16.625  467.525   16.615 -6.214111 23.50435 
1 1 1   11  -12    7 o  292.404   8.5254  981.333   57.087  988.888   79.749  973.393   81.754  293.345   11.884  291.008   12.282 2.336914 17.09021 
1 1 1   11  -12    8 o  1507.13   34.320 26242.55  1185.75 26764.06  1675.63 25719.46  1678.17  1515.46   48.293  1485.02   49.364 30.44470 69.05848 
1 1 1   11  -12    9 o  602.505   14.510  4166.92  200.411  4294.12  282.221  4037.52  284.643  610.891   20.180  592.242   20.999 18.64972 29.12350 
1 1 1   11  -12   10 o  547.504   13.341  3440.21  167.451  3478.81  235.628  3400.82  238.013  549.920   18.718  543.671   19.127 6.249573 26.76194 
1 1 1   11  -12   11 o  602.802   20.616  4182.60  284.474   0.0000   0.0000  4182.60  284.474  ?   ?   602.802   20.616 0.000000 20.61618 
1 1 1   11  -12   12 o  198.459   10.050  452.948   45.575   0.0000   0.0000  452.948   45.575  ?   ?   198.459   10.050 0.000000 10.05013 
1 1 1   11  -12   13 o  848.488   28.014  8311.20  544.164   0.0000   0.0000  8311.20  544.164  ?   ?   848.488   28.014 0.000000 28.01433 
1 1 1   11  -12   14 o  427.026   10.858  2093.52  106.207  2040.77  149.209  2147.70  151.211  421.255   15.477  432.181   15.286 -10.92633 21.75342 
1 1 1   11  -12   15 o  255.661   7.7545  750.289   45.396  779.933   63.406  719.112   65.024  260.505   10.640  250.075   11.372 10.43089 15.57337 
1 1 1   11  -12   16 o  666.125   15.759  5098.17  240.641  5170.35  339.294  5025.11  341.353  669.690   22.131  660.128   22.590 9.562866 31.62415 
1 1 1   11  -12   17 o  597.402   14.294  4099.55  195.764  4111.93  275.927  4087.00  277.787  597.331   20.179  595.484   20.379 1.847900 28.67934 
1 1 1   11  -12   18 o  528.301   12.865  3205.39  155.806  3223.56  219.435  3186.91  221.261  528.983   18.122  525.926   18.380 3.056702 25.81159 
1 1 1   11  -12   19 o  986.131   22.620 11223.60  511.354 10699.65  722.162 11750.48  724.170  958.630   32.910  1005.32   31.461 -46.68976 45.52874 
1 1 1   11  -12   20 f  366.807   9.6910  1545.58   81.419  1603.46  114.334  1486.04  115.971  373.252   13.384  359.223   14.110 14.02927 19.44796 
1 1 1   11  -12   21 o  542.124   18.626  3394.61  231.133  3394.61  231.133   0.0000   0.0000  542.124   18.626  ?   ?  0.000000 18.62558 
1 1 1   11  -12   22 o  106.520   8.1299  131.002   19.703  131.002   19.703   0.0000   0.0000  106.520   8.1299  ?   ?  0.000000 8.129904 
1 1 1   11  -12   23 o  426.968   10.862  2097.28  106.232  2153.54  149.367  2039.69  151.119  431.925   15.108  420.217   15.715 11.70804 21.79950 
1 1 1   11  -12   24 o  400.786   10.346  1848.29   94.982  1899.41  133.579  1796.01  135.082  405.571   14.390  394.242   14.974 11.32892 20.76731 
1 1 1   11  -12   25 o  279.276   8.0967  896.750   51.782  902.631   72.545  890.643   73.937  279.780   11.334  277.868   11.633 1.911591 16.24157 
1 1 1   11  -12   26 o  182.799   6.6231  384.174   27.709  382.776   38.717  385.642   39.672  182.199   9.3003  182.859   9.4964 -0.6596069 13.29198 
1 1 1   11  -12   27 o  116.735   8.6843  157.574   23.074   0.0000   0.0000  157.574   23.074  ?   ?   116.735   8.6843 0.000000 8.684331 
1 1 1   11  -12   28 o  499.495   17.696  2907.28  202.313   0.0000   0.0000  2907.28  202.313  ?   ?   499.495   17.696 0.000000 17.69623 
1 1 1   11  -12   29 o   35.729   9.8118   15.167   8.2809   15.167   8.2809   0.0000   0.0000   35.729   9.8118  ?   ?  0.000000 9.811757 
1 1 1   11  -12   30 o   86.581   5.9440   86.519   11.726   91.474   16.230   81.107   16.960   88.790   8.0616   83.427   9.0109 5.362793 12.09072 
1 1 1   11  -12   31 o  310.845   12.514  1121.70   88.989   0.0000   0.0000  1121.70   88.989  ?   ?   310.845   12.514 0.000000 12.51361 
1 1 1   11  -12   32 o   79.528   5.9222   73.098   10.719   58.260   14.547   90.726   15.856   70.467   9.2267   88.400   7.9079 -17.93244 12.15183 
1 1 1   11  -12   33 o  190.395   6.8025  417.723   29.643  414.818   41.326  420.802   42.544  189.243   9.5569  190.562   9.7713 -1.318497 13.66793 
1 1 1   11  -12   34 o   59.688   8.9549   42.038   11.875   42.038   11.875   0.0000   0.0000   59.688   8.9549  ?   ?  0.000000 8.954891 
1 1 1   11  -12   35 o   98.031   8.2711  111.718   18.414  111.718   18.414   0.0000   0.0000   98.031   8.2711  ?   ?  0.000000 8.271077 
1 1 1   11  -12   36 o  175.350   6.6640  354.812   26.739  306.201   37.015  407.864   38.669  162.178   10.005  187.514   9.0220 -25.33554 13.47191 
1 1 1   11  -12   37 o  278.932   8.2422  900.648   52.646  879.722   73.512  922.679   75.430  274.297   11.718  280.915   11.739 -6.618286 16.58624 
1 1 1   11  -12   38 o  208.768   7.3303  504.448   35.027  468.050   48.262  544.961   50.918  200.042   10.561  215.991   10.313 -15.94891 14.76161 
1 1 1   11  -12   39 f  208.444   10.783  510.362   51.350   0.0000   0.0000  510.362   51.350  ?   ?   208.444   10.783 0.000000 10.78279 
1 1 1   11  -12   40 o  162.510   10.240  311.404   37.955   0.0000   0.0000  311.404   37.955  ?   ?   162.510   10.240 0.000000 10.24019 
1 1 1   11  -12   41 o  147.282   6.7124  252.488   22.604  258.008   31.070  246.281   32.946  147.902   9.2093  144.110   10.035 3.792297 13.62057 
1 1 1   11  -12   42 o   51.543   8.9720   32.157   10.216   26.938   12.946   40.771   16.633   46.422   12.058   56.895   13.033 -10.47316 17.75573 
1 1 1   11  -12   43 o   81.697   7.4039   78.925   13.716   80.355   19.802   77.605   19.017   81.026   10.940   79.727   10.673 1.299164 15.28359 
1 1 1   11  -12   44 o   54.624   10.957   37.405   13.242   45.980   21.358   32.050   16.878   58.670   15.608   49.583   14.152 9.086918 21.06886 
1 1 1   11  -12   45 o   25.861   10.863   2.4586   10.899   6.3904   18.830   0.4777   13.366   34.055   14.290   27.105   11.723 6.949997 18.48320 
1 1 1   11  -12   46 o   42.854   15.704   23.121   20.170   23.121   20.170   0.0000   0.0000   42.854   15.704  ?   ?  0.000000 15.70441 
1 1 1   11  -12   47 o   33.942   11.713   14.103   11.063  -2.4805   18.832   22.843   13.671   29.794   13.351   41.445   12.960 -11.65134 18.60681 
1 1 1   11  -12   48 o   37.058   11.855   17.906   11.382  -0.4203   18.947   28.252   14.236   30.398   13.522   45.470   13.003 -15.07232 18.75985 
1 1 1   11  -12   50 o   53.140   14.191   41.723   17.612   0.0000   0.0000   41.723   17.612  ?   ?    53.140   14.191 0.000000 14.19051 
1 1 1   11  -12   51 o   34.822   13.321   15.497   14.840   0.0000   0.0000   15.497   14.840  ?   ?    34.822   13.321 0.000000 13.32101 
1 1 1   11  -11    0 o  272.152   8.4221  850.195   52.482  833.841   73.543  867.166   74.917  269.321   11.941  274.661   11.927 -5.340332 16.87719 
1 1 1   11  -11    1 o  619.394   14.975  4403.98  212.629  4510.03  299.995  4296.93  301.416  626.018   20.933  610.958   21.554 15.05963 30.04663 
1 1 1   11  -11    2 o  950.213   21.959 10381.46  478.342 10191.34  675.690 10572.47  677.268  939.435   31.419  956.971   30.912 -17.53638 44.07642 
1 1 1   11  -11    3 o  1101.73   35.940 14041.08  906.497 14041.08  906.497   0.0000   0.0000  1101.73   35.940  ?   ?  0.000000 35.93977 
1 1 1   11  -11    4 o  623.402   21.221  4472.24  302.829  4472.24  302.829   0.0000   0.0000  623.402   21.221  ?   ?  0.000000 21.22092 
1 1 1   11  -11    5 o  530.709   18.483  3239.11  224.520  3239.11  224.520   0.0000   0.0000  530.709   18.483  ?   ?  0.000000 18.48256 
1 1 1   11  -11    7 o  1428.31   32.468 23537.39  1063.12 23433.78  1502.31 23641.33  1504.65  1419.69   46.221  1426.03   46.087 -6.338013 65.27185 
1 1 1   11  -11    8 o  785.818   18.429  7093.14  331.985  7432.42  468.374  6750.58  470.629  803.216   25.469  765.226   26.870 37.98944 37.02232 
1 1 1   11  -11    9 o  334.575   9.2699  1284.77   71.031  1365.32   99.501  1201.06  101.433  344.726   12.612  323.221   13.721 21.50531 18.63642 
1 1 1   11  -11   10 o  310.873   8.7952  1109.18   62.617  1124.83   87.609  1092.83   89.530  312.872   12.238  308.353   12.693 4.519714 17.63179 
1 1 1   11  -11   11 o  476.798   11.858  2608.22  129.615  2488.03  182.185  2731.40  184.442  465.135   17.115  487.434   16.530 -22.29861 23.79417 
1 1 1   11  -11   12 o  318.128   12.718  1163.18   92.562   0.0000   0.0000  1163.18   92.562  ?   ?   318.128   12.718 0.000000 12.71761 
1 1 1   11  -11   13 o  977.683   32.022 11047.98  716.746   0.0000   0.0000 11047.98  716.746  ?   ?   977.683   32.022 0.000000 32.02241 
1 1 1   11  -11   14 o  1011.42   33.081 11833.58  765.992   0.0000   0.0000 11833.58  765.992  ?   ?   1011.42   33.081 0.000000 33.08107 
1 1 1   11  -11   15 o  745.471   17.452  6385.20  298.252  6466.19  420.774  6303.42  422.818  748.910   24.542  739.336   24.983 9.573547 35.02037 
1 1 1   11  -11   16 o  517.169   12.643  3069.90  149.895  3052.52  211.010  3087.60  212.971  515.044   17.899  517.991   17.962 -2.947632 25.35739 
1 1 1   11  -11   17 o  319.397   8.8807  1171.07   64.962  1313.93   91.063  1023.04   92.698  338.151   11.765  298.187   13.596 39.96341 17.98002 
1 1 1   11  -11   18 o  550.326   13.313  3477.79  167.959  3478.82  236.605  3476.75  238.466  549.589   18.807  549.403   18.962 0.1852417 26.70728 
1 1 1   11  -11   19 o  336.019   9.1120  1296.39   70.125  1310.56   98.334  1281.73  100.033  337.580   12.729  333.809   13.098 3.770874 18.26418 
1 1 1   11  -11   20 o   81.527   5.8121   76.607   10.791   64.083   14.808   90.793   15.760   74.205   8.8809   88.619   7.8382 -14.41383 11.84515 
1 1 1   11  -11   21 o  220.208   7.1495  556.862   36.044  550.189   50.228  563.947   51.754  218.683   10.046  221.391   10.225 -2.708466 14.33431 
1 1 1   11  -11   22 o  337.135   12.824  1308.79   98.930  1308.79   98.930   0.0000   0.0000  337.135   12.824  ?   ?  0.000000 12.82381 
1 1 1   11  -11   23 o  225.241   10.105  584.036   52.046  584.036   52.046   0.0000   0.0000  225.241   10.105  ?   ?  0.000000 10.10524 
1 1 1   11  -11   24 o  174.364   6.5134  349.365   25.990  356.271   36.025  341.868   37.531  175.885   8.9642  172.229   9.5429 3.656601 13.09289 
1 1 1   11  -11   25 o  425.912   10.844  2088.23  105.788  2134.44  148.773  2040.96  150.454  429.734   15.125  420.084   15.651 9.650818 21.76494 
1 1 1   11  -11   26 o   97.312   8.0846  109.542   17.873  109.542   17.873   0.0000   0.0000   97.312   8.0846  ?   ?  0.000000 8.084605 
1 1 1   11  -11   27 o  276.608   8.0813  880.086   51.189  906.525   71.683  852.574   73.124  280.289   11.178  271.709   11.768 8.580841 16.23067 
1 1 1   11  -11   29 o  679.879   23.335  5452.85  363.149   0.0000   0.0000  5452.85  363.149  ?   ?   679.879   23.335 0.000000 23.33451 
1 1 1   11  -11   30 o   70.255   8.9817   57.755   14.135   0.0000   0.0000   57.755   14.135  ?   ?    70.255   8.9817 0.000000 8.981729 
1 1 1   11  -11   31 o  304.807   8.5848  1071.04   59.927  1035.91   83.911  1107.60   85.612  298.872   12.273  309.107   12.105 -10.23428 17.23856 
1 1 1   11  -11   32 o   48.840   6.7484   27.951   7.3541   31.274   10.111   24.219   10.716   51.355   8.9110   44.887   10.587 6.468487 13.83804 
1 1 1   11  -11   33 o  212.880   9.9737  524.886   48.538  524.886   48.538   0.0000   0.0000  212.880   9.9737  ?   ?  0.000000 9.973718 
1 1 1   11  -11   34 o  140.487   6.3236  227.507   20.313  211.182   27.796  246.220   29.759  134.936   9.0380  145.762   8.9490 -10.82568 12.71889 
1 1 1   11  -11   35 o  230.934   10.404  619.155   54.939  619.155   54.939   0.0000   0.0000  230.934   10.404  ?   ?  0.000000 10.40417 
1 1 1   11  -11   36 o  116.459   8.5097  157.545   22.562  157.545   22.562   0.0000   0.0000  116.459   8.5097  ?   ?  0.000000 8.509727 
1 1 1   11  -11   37 o   72.368   7.0786   60.979   11.593   52.674   16.349   69.379   16.443   66.409   11.133   76.785   9.5467 -10.37685 14.66534 
1 1 1   11  -11   38 o  113.563   6.5398  149.238   16.954  153.608   23.662  144.628   24.303  114.726   9.0706  111.173   9.6308 3.552559 13.22987 
1 1 1   11  -11   39 o   65.002   7.6184   49.576   11.137   54.501   13.934   40.864   18.533   67.861   9.1931   57.590   14.143 10.27088 16.86826 
1 1 1   11  -11   40 o  197.980   10.653  461.686   48.170   0.0000   0.0000  461.686   48.170  ?   ?   197.980   10.653 0.000000 10.65262 
1 1 1   11  -11   41 o   56.790   13.711   40.332   17.646   0.0000   0.0000   40.332   17.646  ?   ?    56.790   13.711 0.000000 13.71070 
1 1 1   11  -11   42 o  170.760   6.9612  340.249   27.193  315.819   37.007  368.921   40.092  163.007   9.9506  176.211   9.9655 -13.20436 14.08279 
1 1 1   11  -11   43 o   26.187   9.8039   6.3712   7.9368   4.5580   9.8145   9.7977   13.492   26.488   10.621   33.001   12.682 -6.513151 16.54213 
1 1 1   11  -11   44 o   26.062   10.986   1.9519   11.209   7.7312   19.461  -0.9172   13.712   35.535   14.687   26.997   11.773 8.537132 18.82352 
1 1 1   11  -11   45 o  109.189   7.5254  141.730   18.722  120.661   27.777  159.268   25.342   97.546   12.725  114.422   9.7543 -16.87621 16.03335 
1 1 1   11  -11   46 o   69.968   9.4169   60.365   14.721   76.666   22.798   48.707   19.280   76.398   13.511   60.153   14.209 16.24508 19.60743 
1 1 1   11  -11   47 o   38.570   14.980   16.688   18.969   16.688   18.969   0.0000   0.0000   38.570   14.980  ?   ?  0.000000 14.97966 
1 1 1   11  -11   48 o   82.622   13.060   91.061   23.916   91.061   23.916   0.0000   0.0000   82.622   13.060  ?   ?  0.000000 13.06033 
1 1 1   11  -11   49 o  101.961   7.6661  126.757   17.788  141.948   25.185  111.636   25.126  105.174   10.590   91.566   12.279 13.60701 16.21475 
1 1 1   11  -11   50 o   43.169   14.003   27.008   15.843   0.0000   0.0000   27.008   15.843  ?   ?    43.169   14.003 0.000000 14.00347 
1 1 1   11  -11   51 f   31.031   12.587   9.6725   13.961   0.0000   0.0000   9.6725   13.961  ?   ?    31.031   12.587 0.000000 12.58721 
1 1 1   11  -10    0 o  1401.78   31.941 22668.99  1026.43 22510.88  1450.62 22827.53  1452.58  1391.56   45.534  1401.43   45.273 -9.874756 64.21063 
1 1 1   11  -10    1 o  1120.77   25.722 14456.88  660.882 14520.29  933.858 14393.25  935.399  1120.37   36.408  1115.39   36.632 4.979736 51.64749 
1 1 1   11  -10    2 o  569.860   19.743  3735.49  257.528  3735.49  257.528   0.0000   0.0000  569.860   19.743  ?   ?  0.000000 19.74302 
1 1 1   11  -10    3 o  389.349   10.395  1739.95   92.703  1733.32  130.533  1746.70  131.678  388.343   14.689  389.836   14.761 -1.493042 20.82430 
1 1 1   11  -10    4 o  950.680   22.028 10389.43  480.064 10934.27  678.169  9842.21  679.659  973.548   30.424  923.249   32.162 50.29865 44.27163 
1 1 1   11  -10    6 o  962.382   31.522 10690.50  694.494 10690.50  694.494   0.0000   0.0000  962.382   31.522  ?   ?  0.000000 31.52157 
1 1 1   11  -10    7 o  1227.05   39.845 17440.81  1119.34 17440.81  1119.34   0.0000   0.0000  1227.05   39.845  ?   ?  0.000000 39.84528 
1 1 1   11  -10    8 o  501.357   12.424  2883.82  142.790  2809.25  200.917  2959.92  202.969  494.274   17.761  507.398   17.476 -13.12393 24.91650 
1 1 1   11  -10    9 o  929.799   21.476  9937.24  457.759 10017.17  646.263  9856.75  648.481  931.756   30.296  924.185   30.651 7.570862 43.09655 
1 1 1   11  -10   10 o  166.854   6.6500  319.705   25.385  329.196   35.264  309.496   36.572  169.181   9.1263  163.982   9.7731 5.198517 13.37171 
1 1 1   11  -10   11 o  549.253   13.310  3461.77  167.589  3247.79  235.888  3679.86  238.142  531.323   19.399  565.707   18.387 -34.38397 26.72861 
1 1 1   11  -10   12 o  196.215   6.9433  441.989   31.183  414.168   43.308  471.940   44.935  189.764   9.9906  202.619   9.7021 -12.85513 13.92636 
1 1 1   11  -10   13 o  487.023   12.093  2721.39  135.010  2752.35  189.873  2689.73  192.010  489.264   16.954  483.624   17.347 5.639313 24.25612 
1 1 1   11  -10   14 o  1188.02   38.657 16362.04  1051.40   0.0000   0.0000 16362.04  1051.40  ?   ?   1188.02   38.657 0.000000 38.65655 
1 1 1   11  -10   15 o  887.164   29.191  9087.25  592.877   0.0000   0.0000  9087.25  592.877  ?   ?   887.164   29.191 0.000000 29.19127 
1 1 1   11  -10   16 o  295.338   8.4377  1001.16   57.069  1040.17   79.864  960.446   81.578  300.864   11.601  289.036   12.340 11.82813 16.93710 
1 1 1   11  -10   17 o  532.910   12.963  3259.77  158.367  3248.30  223.005  3271.45  224.939  531.284   18.337  533.166   18.431 -1.881775 25.99955 
1 1 1   11  -10   18 o  586.872   14.047  3955.00  188.986  3858.89  266.294  4052.53  268.251  578.802   20.100  593.213   19.753 -14.41095 28.18143 
1 1 1   11  -10   19 o  233.907   7.3890  628.104   39.572  673.311   55.302  580.669   56.648  242.037   9.9883  224.665   11.033 17.37138 14.88242 
1 1 1   11  -10   20 o  101.154   5.9033  117.730   13.630   99.439   18.596  138.963   20.035   92.677   8.8604  109.774   8.0167 -17.09669 11.94884 
1 1 1   11  -10   21 o  498.517   12.252  2854.50  140.019  2863.88  197.080  2844.95  198.966  498.531   17.271  496.844   17.496 1.686768 24.58421 
1 1 1   11  -10   22 o  364.922   9.6316  1529.83   80.504  1510.28  112.937  1550.02  114.785  362.175   13.627  366.910   13.671 -4.734619 19.30215 
1 1 1   11  -10   23 o  197.634   9.5251  449.561   43.028  449.561   43.028   0.0000   0.0000  197.634   9.5251  ?   ?  0.000000 9.525134 
1 1 1   11  -10   24 o   62.937   8.6556   46.336   12.158   46.336   12.158   0.0000   0.0000   62.937   8.6556  ?   ?  0.000000 8.655616 
1 1 1   11  -10   25 o  461.216   11.522  2447.42  121.819  2464.29  171.325  2430.16  173.246  461.679   16.213  458.394   16.513 3.285370 23.14182 
1 1 1   11  -10   26 o  255.466   7.7303  750.215   45.220  786.077   63.184  712.560   64.745  261.184   10.575  248.541   11.394 12.64282 15.54473 
1 1 1   11  -10   27 o  128.904   8.4368  191.785   24.794  191.785   24.794   0.0000   0.0000  128.904   8.4368  ?   ?  0.000000 8.436750 
1 1 1   11  -10   28 o  158.756   6.3457  289.851   23.048  266.741   31.995  314.779   33.230  151.992   9.2258  165.208   8.8058 -13.21538 12.75374 
1 1 1   11  -10   29 o  264.066   11.297  805.676   68.232   0.0000   0.0000  805.676   68.232  ?   ?   264.066   11.297 0.000000 11.29747 
1 1 1   11  -10   30 o  177.434   9.5421  363.702   38.670   0.0000   0.0000  363.702   38.670  ?   ?   177.434   9.5421 0.000000 9.542106 
1 1 1   11  -10   31 o  238.592   7.4981  655.476   40.961  685.437   57.196  623.931   58.688  243.512   10.269  232.152   11.059 11.36047 15.09164 
1 1 1   11  -10   32 o  376.781   9.9646  1639.99   85.994  1686.37  120.717  1592.21  122.531  380.699   13.855  369.646   14.488 11.05313 20.04648 
1 1 1   11  -10   33 o  313.511   12.632  1142.84   90.603   0.0000   0.0000  1142.84   90.603  ?   ?   313.511   12.632 0.000000 12.63231 
1 1 1   11  -10   34 o  115.360   6.1442  153.478   16.190  134.248   21.955  176.401   23.970  107.471   8.9938  123.370   8.5280 -15.89885 12.39409 
1 1 1   11  -10   35 o  186.783   6.8231  402.209   29.167  385.587   40.220  420.648   42.360  182.349   9.6557  190.463   9.7339 -8.113922 13.71067 
1 1 1   11  -10   36 o  183.971   6.8874  390.459   28.996  428.178   40.600  351.190   41.426  192.179   9.2425  173.719   10.450 18.45958 13.95125 
1 1 1   11  -10   37 o  215.032   10.244  538.015   50.352  538.015   50.352   0.0000   0.0000  215.032   10.244  ?   ?  0.000000 10.24399 
1 1 1   11  -10   38 o  202.119   7.1122  472.087   32.903  459.888   45.972  484.899   47.112  198.659   10.128  204.010   10.105 -5.351044 14.30688 
1 1 1   11  -10   39 f   80.896   6.6045   76.047   12.142   84.259   16.536   66.438   17.886   84.794   8.6265   74.700   10.754 10.09393 13.78634 
1 1 1   11  -10   40 o  124.474   6.7565  179.758   19.207  149.340   25.667  218.472   28.956  112.571   10.052  136.558   9.3053 -23.98730 13.69753 
1 1 1   11  -10   41 o  120.164   10.287  171.111   28.065   0.0000   0.0000  171.111   28.065  ?   ?   120.164   10.287 0.000000 10.28691 
1 1 1   11  -10   42 o   39.444   13.704   17.496   15.155   0.0000   0.0000   17.496   15.155  ?   ?    39.444   13.704 0.000000 13.70399 
1 1 1   11  -10   43 o   63.825   10.259   49.649   14.502   49.649   14.502   0.0000   0.0000   63.825   10.259  ?   ?  0.000000 10.25932 
1 1 1   11  -10   44 o  166.115   7.2840  324.651   27.671  286.959   39.451  361.147   38.821  153.405   11.297  173.437   9.8038 -20.03264 14.95820 
1 1 1   11  -10   45 o  120.944   7.4146  173.293   20.459  177.442   29.733  169.563   28.194  120.167   10.912  117.699   10.561 2.467667 15.18610 
1 1 1   11  -10   46 o   53.491   10.206   35.973   12.058  -7.4649   19.557   62.617   15.316   29.112   13.269   71.264   9.6209 -42.15130 16.39019 
1 1 1   11  -10   47 o   48.413   11.525   30.598   12.606   33.249   19.881   28.816   16.301   48.889   15.672   46.125   14.106 2.763775 21.08507 
1 1 1   11  -10   48 o   90.682   12.358  107.582   25.023  107.582   25.023   0.0000   0.0000   90.682   12.358  ?   ?  0.000000 12.35840 
1 1 1   11  -10   49 o   86.713   7.9521   92.028   15.632   84.213   22.384   99.467   21.840   79.198   12.762   87.653   11.119 -8.454926 16.92624 
1 1 1   11  -10   50 o   23.083   9.4917   3.4069   8.0723  -1.2679   10.146   11.470   13.325   22.356   9.9227   32.161   12.537 -9.804768 15.98841 
1 1 1   11  -10   51 o   30.278   12.390   8.5273   13.669   0.0000   0.0000   8.5273   13.669  ?   ?    30.278   12.390 0.000000 12.38970 
1 1 1   11   -9    0 o  495.228   12.515  2815.57  141.970  2759.66  199.895  2872.47  201.668  489.883   17.829  499.826   17.628 -9.942932 25.07246 
1 1 1   11   -9    1 o  624.688   21.381  4490.28  305.744  4490.28  305.744   0.0000   0.0000  624.688   21.381  ?   ?  0.000000 21.38138 
1 1 1   11   -9    2 o  326.089   9.2769  1220.43   69.278  1127.42   97.465  1315.42   98.492  313.157   13.609  338.364   12.720 -25.20740 18.62808 
1 1 1   11   -9    3 o  667.248   15.952  5110.92  244.012  5213.10  344.562  5008.10  345.610  673.028   22.363  659.583   22.892 13.44476 32.00237 
1 1 1   11   -9    4 o  471.257   17.002  2553.25  183.374   0.0000   0.0000  2553.25  183.374  ?   ?   471.257   17.002 0.000000 17.00173 
1 1 1   11   -9    5 o  383.408   10.259  1687.25   90.086  1645.98  126.785  1729.32  128.027  378.419   14.642  387.910   14.422 -9.491638 20.55236 
1 1 1   11   -9    6 o  1731.09   56.250 35048.74  2229.30 35048.74  2229.30   0.0000   0.0000  1731.09   56.250  ?   ?  0.000000 56.25048 
1 1 1   11   -9    7 o  506.907   17.804  2954.64  206.567  2954.64  206.567   0.0000   0.0000  506.907   17.804  ?   ?  0.000000 17.80359 
1 1 1   11   -9    8 o  118.631   8.7852  162.272   23.722  162.272   23.722   0.0000   0.0000  118.631   8.7852  ?   ?  0.000000 8.785217 
1 1 1   11   -9    9 o  122.568   8.6618  173.134   24.181  173.134   24.181   0.0000   0.0000  122.568   8.6618  ?   ?  0.000000 8.661835 
1 1 1   11   -9   10 o  765.127   17.864  6723.35  313.345  6457.47  442.062  6991.83  444.218  748.615   25.797  779.144   24.902 -30.52966 35.85556 
1 1 1   11   -9   11 o  1380.66   31.377 21982.33  993.124 21798.51  1403.42 22166.71  1405.57  1369.91   44.749  1381.57   44.437 -11.65894 63.06418 
1 1 1   11   -9   12 o  1195.10   27.289 16446.72  747.623 16621.11  1056.16 16271.58  1058.44  1198.08   38.504  1185.25   39.008 12.83521 54.81031 
1 1 1   11   -9   13 o  774.619   18.093  6892.03  321.292  6926.33  453.268  6857.40  455.491  775.331   25.537  771.418   25.793 3.912659 36.29591 
1 1 1   11   -9   14 o  373.484   9.9152  1601.02   84.818  1688.58  119.008  1510.64  120.917  383.349   13.563  362.488   14.581 20.86047 19.91394 
1 1 1   11   -9   15 o  150.427   9.1372  260.475   31.361   0.0000   0.0000  260.475   31.361  ?   ?   150.427   9.1372 0.000000 9.137176 
1 1 1   11   -9   16 o  154.277   9.2379  273.961   32.522   0.0000   0.0000  273.961   32.522  ?   ?   154.277   9.2379 0.000000 9.237902 
1 1 1   11   -9   17 o  509.634   17.824  2987.98  207.924   0.0000   0.0000  2987.98  207.924  ?   ?   509.634   17.824 0.000000 17.82443 
1 1 1   11   -9   18 o  704.919   16.529  5708.77  267.103  5545.13  376.681  5874.27  378.810  693.502   23.728  713.905   23.177 -20.40289 33.16939 
1 1 1   11   -9   19 o  695.620   16.355  5560.29  260.816  5539.85  367.859  5580.94  369.849  693.088   23.185  695.650   23.224 -2.561768 32.81631 
1 1 1   11   -9   20 o  608.519   14.538  4253.89  202.803  4321.82  285.838  4185.02  287.784  612.365   20.390  602.506   20.867 9.858398 29.17514 
1 1 1   11   -9   21 o  240.716   7.4681  665.259   41.161  652.803   57.401  678.443   59.056  238.254   10.535  242.890   10.632 -4.635651 14.96769 
1 1 1   11   -9   22 o  321.855   8.8697  1189.64   65.381  1256.69   91.623  1120.07   93.326  330.542   12.112  311.940   13.080 18.60242 17.82637 
1 1 1   11   -9   23 o  218.380   7.1172  547.702   35.583  564.763   49.562  529.552   51.118  221.569   9.7816  214.482   10.428 7.087006 14.29742 
1 1 1   11   -9   24 o  279.318   8.1062  896.281   51.851  907.669   72.453  884.326   74.237  280.794   11.279  277.107   11.713 3.687469 16.26004 
1 1 1   11   -9   25 o  201.284   9.5990  466.547   44.165  466.547   44.165   0.0000   0.0000  201.284   9.5990  ?   ?  0.000000 9.598976 
1 1 1   11   -9   26 o  139.511   8.5387  224.421   27.178  224.421   27.178   0.0000   0.0000  139.511   8.5387  ?   ?  0.000000 8.538744 
1 1 1   11   -9   27 o  189.922   6.7390  414.631   29.294  416.181   40.709  412.966   42.187  190.025   9.3739  189.245   9.7571 0.7805176 13.53040 
1 1 1   11   -9   28 o  164.383   6.3858  310.709   24.018  287.176   33.407  335.889   34.556  157.738   9.2796  170.683   8.8617 -12.94489 12.83123 
1 1 1   11   -9   29 o  503.225   17.808  2948.56  205.113   0.0000   0.0000  2948.56  205.113  ?   ?   503.225   17.808 0.000000 17.80807 
1 1 1   11   -9   30 o  166.398   9.3596  319.804   35.559   0.0000   0.0000  319.804   35.559  ?   ?   166.398   9.3596 0.000000 9.359584 
1 1 1   11   -9   31 o  406.583   15.080  1923.17  140.312   0.0000   0.0000  1923.17  140.312  ?   ?   406.583   15.080 0.000000 15.07998 
1 1 1   11   -9   32 o   84.386   8.2761   82.779   15.804   82.779   15.804   0.0000   0.0000   84.386   8.2761  ?   ?  0.000000 8.276058 
1 1 1   11   -9   33 o  315.701   8.7941  1150.09   63.583  1081.04   88.828  1222.64   91.054  304.950   12.734  324.502   12.262 -19.55167 17.67841 
1 1 1   11   -9   34 o  158.333   6.4174  288.827   23.245  264.230   32.097  315.959   33.710  150.991   9.3182  165.230   8.9327 -14.23933 12.90819 
1 1 1   11   -9   35 o  410.847   15.142  1978.54  142.370  1978.54  142.370   0.0000   0.0000  410.847   15.142  ?   ?  0.000000 15.14200 
1 1 1   11   -9   36 o   95.118   6.4605  104.623   14.004   94.132   19.527  115.732   20.094   89.690   9.6484   99.692   8.8854 -10.00175 13.11648 
1 1 1   11   -9   37 o   16.294   7.4938  -4.8590   6.4270   0.6392   9.5318  -9.4425   8.7030   23.963   10.117   17.708   8.3339 6.255350 13.10784 
1 1 1   11   -9   38 o   79.143   9.6584   73.708   17.161   73.708   17.161   0.0000   0.0000   79.143   9.6584  ?   ?  0.000000 9.658398 
1 1 1   11   -9   39 o  143.371   9.1813  239.672   30.018  239.672   30.018   0.0000   0.0000  143.371   9.1813  ?   ?  0.000000 9.181306 
1 1 1   11   -9   40 o  220.083   7.3953  561.594   37.258  527.331   51.725  598.542   53.714  211.944   10.680  225.971   10.397 -14.02655 14.90501 
1 1 1   11   -9   41 o  152.516   6.7937  270.083   23.693  240.673   32.100  305.284   35.118  142.936   9.8567  161.187   9.5468 -18.25072 13.72207 
1 1 1   11   -9   42 o  139.508   10.229  231.232   32.485   0.0000   0.0000  231.232   32.485  ?   ?   139.508   10.229 0.000000 10.22854 
1 1 1   11   -9   43 o   77.933   11.451   74.246   19.848   0.0000   0.0000   74.246   19.848  ?   ?    77.933   11.451 0.000000 11.45066 
1 1 1   11   -9   44 o   68.088   7.3975   55.005   11.361   47.812   14.436   66.710   18.415   62.372   10.467   73.555   11.280 -11.18225 15.38809 
1 1 1   11   -9   45 o   97.967   7.6021  113.948   16.940   85.514   25.133  137.616   22.930   81.508   13.952  106.736   9.4695 -25.22882 16.86237 
1 1 1   11   -9   46 o   57.206   10.193   40.911   12.878   36.320   19.743   44.310   16.989   51.746   15.460   58.194   13.057 -6.448124 20.23595 
1 1 1   11   -9   47 o   93.243   12.073  111.526   25.202  111.526   25.202   0.0000   0.0000   93.243   12.073  ?   ?  0.000000 12.07325 
1 1 1   11   -9   48 o   46.014   11.687   27.961   12.349   32.885   19.891   24.873   15.753   48.288   15.693   42.977   13.965 5.310787 21.00704 
1 1 1   11   -9   50 o   44.841   9.7562   26.206   9.7431   21.644   12.494   33.287   15.565   39.735   12.384   48.336   13.520 -8.600830 18.33444 
1 1 1   11   -9   51 o   41.260   10.145   22.707   9.5272   22.085   12.186   23.687   15.281   39.795   12.201   40.638   13.772 -0.8429070 18.39949 
1 1 1   11   -8    0 o  670.291   22.770  5171.57  349.383  5171.57  349.383   0.0000   0.0000  670.291   22.770  ?   ?  0.000000 22.77035 
1 1 1   11   -8    1 o  699.779   16.709  5622.24  268.039  5902.22  378.312  5340.02  379.820  716.086   23.076  680.924   24.371 35.16260 33.56266 
1 1 1   11   -8    2 o  260.175   8.2272  776.984   49.008  734.766   68.827  820.406   69.801  252.797   11.910  267.185   11.422 -14.38750 16.50191 
1 1 1   11   -8    3 o  1015.61   33.319 11917.70  774.685   0.0000   0.0000 11917.70  774.685  ?   ?   1015.61   33.319 0.000000 33.31862 
1 1 1   11   -8    4 o  132.096   6.5545  200.557   19.787  213.365   27.731  187.273   28.241  136.108   8.9370  127.411   9.7427 8.696609 13.22081 
1 1 1   11   -8    5 o  507.681   12.689  2957.42  147.675  3165.03  208.340  2747.79  209.351  524.672   17.345  488.696   18.721 35.97525 25.52168 
1 1 1   11   -8    6 o  287.963   8.5599  951.785   56.444  884.066   79.266  1021.44   80.394  277.294   12.502  298.148   11.786 -20.85419 17.18111 
1 1 1   11   -8    7 o  841.570   19.588  8139.06  377.910  7952.53  533.769  8326.54  535.125  830.273   28.084  849.703   27.508 -19.43066 39.31172 
1 1 1   11   -8    8 o  279.591   11.764  898.430   75.232  898.430   75.232   0.0000   0.0000  279.591   11.764  ?   ?  0.000000 11.76390 
1 1 1   11   -8    9 o  747.694   24.907  6441.19  426.320  6441.19  426.320   0.0000   0.0000  747.694   24.907  ?   ?  0.000000 24.90686 
1 1 1   11   -8   10 o  727.582   24.274  6097.70  404.307  6097.70  404.307   0.0000   0.0000  727.582   24.274  ?   ?  0.000000 24.27384 
1 1 1   11   -8   11 o  1209.74   27.582 16856.01  764.918 16648.09  1080.69 17064.74  1082.83  1198.63   39.383  1213.69   38.969 -15.05859 55.40350 
1 1 1   11   -8   12 o  1109.66   25.472 14170.97  647.950 14825.90  915.321 13513.12  917.363  1132.37   35.303  1080.54   37.089 51.83435 51.20482 
1 1 1   11   -8   13 o  458.050   11.511  2408.39  120.776  2305.07  169.764  2514.28  171.860  447.754   16.568  467.701   16.053 -19.94702 23.06894 
1 1 1   11   -8   14 o  435.813   11.078  2180.15  110.592  2138.82  155.382  2222.58  157.440  431.345   15.740  439.730   15.643 -8.384399 22.19128 
1 1 1   11   -8   15 f  330.387   9.0968  1252.79   68.833  1298.43   96.508  1205.53   98.203  336.164   12.545  323.849   13.256 12.31458 18.25082 
1 1 1   11   -8   16 o  865.352   28.514  8640.27  564.878   0.0000   0.0000  8640.27  564.878  ?   ?   865.352   28.514 0.000000 28.51387 
1 1 1   11   -8   17 o  514.411   17.976  3043.92  211.659   0.0000   0.0000  3043.92  211.659  ?   ?   514.411   17.976 0.000000 17.97613 
1 1 1   11   -8   18 o  730.038   24.364  6143.91  407.180   0.0000   0.0000  6143.91  407.180  ?   ?   730.038   24.364 0.000000 24.36413 
1 1 1   11   -8   19 o  1258.84   28.695 18292.09  828.090 18251.10  1169.99 18333.23  1172.21  1252.32   40.808  1255.15   40.793 -2.824341 57.70079 
1 1 1   11   -8   20 o  669.126   15.868  5144.44  243.411  5445.53  343.252  4839.88  345.228  687.348   21.812  647.701   23.288 39.64655 31.90761 
1 1 1   11   -8   21 o  750.275   17.575  6474.13  302.285  6663.28  426.450  6283.12  428.549  759.552   24.523  737.342   25.391 22.21027 35.30021 
1 1 1   11   -8   22 o  411.445   10.529  1944.46   99.234  1929.73  139.336  1959.62  141.362  409.458   14.869  412.610   14.970 -3.151794 21.09915 
1 1 1   11   -8   23 o  721.399   16.891  5991.98  279.331  5810.40  393.896  6175.67  396.182  708.287   24.295  730.420   23.692 -22.13239 33.93444 
1 1 1   11   -8   24 o  568.575   13.686  3718.98  178.386  3650.96  251.170  3788.21  253.396  561.966   19.526  572.490   19.336 -10.52466 27.47979 
1 1 1   11   -8   25 o  253.824   10.741  741.792   62.358  741.792   62.358   0.0000   0.0000  253.824   10.741  ?   ?  0.000000 10.74088 
1 1 1   11   -8   26 o  159.864   8.8356  294.466   32.255  294.466   32.255   0.0000   0.0000  159.864   8.8356  ?   ?  0.000000 8.835570 
1 1 1   11   -8   27 o  163.005   8.8522  306.240   32.955  306.240   32.955   0.0000   0.0000  163.005   8.8522  ?   ?  0.000000 8.852151 
1 1 1   11   -8   28 o  101.574   8.5330  119.418   19.686   0.0000   0.0000  119.418   19.686  ?   ?   101.574   8.5330 0.000000 8.532959 
1 1 1   11   -8   29 o   79.894   5.9107   73.675   10.749   60.465   14.696   88.871   15.763   71.931   9.1164   87.576   7.9375 -15.64488 12.08770 
1 1 1   11   -8   30 o  249.010   7.6296  713.442   43.502  703.137   60.681  724.338   62.397  246.741   10.754  250.415   10.895 -3.674225 15.30852 
1 1 1   11   -8   31 o   74.106   8.6035   64.049   14.344   0.0000   0.0000   64.049   14.344  ?   ?    74.106   8.6035 0.000000 8.603454 
1 1 1   11   -8   32 o  242.962   10.917  683.226   60.651   0.0000   0.0000  683.226   60.651  ?   ?   242.962   10.917 0.000000 10.91716 
1 1 1   11   -8   33 o  308.471   8.6727  1097.62   61.268  1045.44   85.553  1152.56   87.783  300.030   12.466  315.146   12.174 -15.11530 17.42380 
1 1 1   11   -8   34 o  412.568   10.708  1970.73  101.191  2030.79  142.066  1908.89  144.169  416.876   14.890  403.776   15.605 13.10031 21.56849 
1 1 1   11   -8   35 o  265.630   8.0047  814.179   48.688  802.763   67.927  826.241   69.823  262.894   11.297  266.670   11.448 -3.776611 16.08392 
1 1 1   11   -8   36 o  361.944   9.7594  1516.92   80.903  1560.16  113.364  1472.04  115.495  365.364   13.558  354.531   14.239 10.83353 19.66183 
1 1 1   11   -8   37 o   44.021   8.8029   23.187   8.5730   23.139   12.099   23.236   12.149   43.844   11.785   43.934   11.810 -0.8977509E-01 16.68438 
1 1 1   11   -8   38 o  128.373   6.4537  190.367   18.931  181.531   26.238  199.964   27.343  124.840   9.2334  131.074   9.1572 -6.233467 13.00422 
1 1 1   11   -8   39 o  197.793   9.9194  456.090   44.834  456.090   44.834   0.0000   0.0000  197.793   9.9194  ?   ?  0.000000 9.919391 
1 1 1   11   -8   40 o   78.847   9.6148   73.456   17.020   73.456   17.020   0.0000   0.0000   78.847   9.6148  ?   ?  0.000000 9.614833 
1 1 1   11   -8   41 o  103.507   6.4834  124.437   15.307  126.515   21.186  122.168   22.139  103.749   8.9967  101.763   9.6036 1.986389 13.15937 
1 1 1   11   -8   42 o   51.764   8.7797   32.197   10.047   39.884   12.738   19.541   16.343   57.400   10.046   41.464   14.239 15.93602 17.42597 
1 1 1   11   -8   43 o   97.008   10.594  113.217   23.178   0.0000   0.0000  113.217   23.178  ?   ?    97.008   10.594 0.000000 10.59446 
1 1 1   11   -8   44 o   45.493   13.587   26.106   15.252   0.0000   0.0000   26.106   15.252  ?   ?    45.493   13.587 0.000000 13.58749 
1 1 1   11   -8   45 o   74.647   7.0833   66.019   11.976   55.272   15.366   82.652   19.116   67.014   10.334   82.180   10.378 -15.16611 14.64547 
1 1 1   11   -8   46 o   50.029   10.424   31.522   11.567   31.522   11.567   0.0000   0.0000   50.029   10.424  ?   ?  0.000000 10.42401 
1 1 1   11   -8   47 o   73.265   8.9360   65.783   14.698   77.885   22.285   56.464   19.555   77.198   13.057   65.201   13.527 11.99702 18.80058 
1 1 1   11   -8   48 o   34.460   13.019   13.173   14.066   0.0000   0.0000   13.173   14.066  ?   ?    34.460   13.019 0.000000 13.01933 
1 1 1   11   -8   49 o   33.573   11.052   14.195   9.8509   1.6068   13.681   27.750   14.196   27.386   11.852   45.122   13.011 -17.73614 17.59998 
1 1 1   11   -8   50 o   19.681   9.1966  -7.7862   10.278  -7.7862   10.278   0.0000   0.0000   19.681   9.1966  ?   ?  0.000000 9.196551 
1 1 1   11   -8   51 o   59.621   9.5336   45.891   12.592   40.163   14.713   61.572   24.342   53.819   12.207   62.392   16.693 -8.572708 20.67973 
1 1 1   11   -8   52 o   78.015   8.3978   76.496   14.783   57.290   17.756  119.873   26.686   64.108   12.531   92.783   12.894 -28.67416 17.98036 
1 1 1   11   -7    0 o  360.976   9.9986  1495.63   82.660  1499.74  116.301  1491.42  117.507  361.230   14.071  360.211   14.258 1.018402 20.03241 
1 1 1   11   -7    1 o  604.502   14.705  4194.31  203.783  4149.55  287.459  4239.54  288.933  600.486   20.914  606.983   20.795 -6.497498 29.49299 
1 1 1   11   -7    2 o  480.044   17.371  2650.18  190.849   0.0000   0.0000  2650.18  190.849  ?   ?   480.044   17.371 0.000000 17.37101 
1 1 1   11   -7    3 o  244.464   7.9875  686.050   44.704  685.830   62.823  686.276   63.625  244.242   11.250  244.312   11.392 -0.7028198E-01 16.01059 
1 1 1   11   -7    4 o  578.206   14.112  3837.70  187.054  3839.09  264.091  3836.30  264.980  577.544   19.977  577.325   20.052 0.2192383 28.30448 
1 1 1   11   -7    5 o  343.750   9.5703  1356.41   75.343  1358.15  106.179  1354.65  106.928  343.720   13.501  343.268   13.615 0.4521790 19.17451 
1 1 1   11   -7    6 o  859.713   20.023  8498.20  394.623  8468.44  557.584  8528.06  558.580  856.392   28.441  859.416   28.391 -3.024048 40.18610 
1 1 1   11   -7    7 o  602.969   14.597  4174.26  201.777  4272.19  284.775  4075.54  285.940  609.178   20.421  594.902   21.000 14.27655 29.29158 
1 1 1   11   -7    8 o  1691.59   38.504 33173.56  1493.16 33104.06  2111.00 33243.14  2112.28  1679.21   54.912  1682.80   54.828 -3.588257 77.59769 
1 1 1   11   -7    9 o  615.274   20.967  4358.48  295.305  4358.48  295.305   0.0000   0.0000  615.274   20.967  ?   ?  0.000000 20.96704 
1 1 1   11   -7   10 o  392.681   14.595  1772.62  131.153  1772.62  131.153   0.0000   0.0000  392.681   14.595  ?   ?  0.000000 14.59467 
1 1 1   11   -7   11 o  857.429   28.254  8482.58  554.607  8482.58  554.607   0.0000   0.0000  857.429   28.254  ?   ?  0.000000 28.25411 
1 1 1   11   -7   12 o  1614.43   52.426 30448.69  1937.73 30448.69  1937.73   0.0000   0.0000  1614.43   52.426  ?   ?  0.000000 52.42642 
1 1 1   11   -7   13 o  810.811   18.914  7552.76  351.571  7755.76  496.193  7348.11  498.206  820.322   26.420  798.307   27.263 22.01501 37.96451 
1 1 1   11   -7   14 o  370.624   9.8446  1576.55   83.569  1543.26  117.209  1610.98  119.185  366.440   13.978  374.409   13.910 -7.970032 19.72021 
1 1 1   11   -7   15 o  469.041   16.546  2529.20  177.630  2529.20  177.630   0.0000   0.0000  469.041   16.546  ?   ?  0.000000 16.54581 
1 1 1   11   -7   16 o  469.513   11.759  2530.64  126.465  2603.24  177.875  2456.43  179.837  475.870   16.329  462.182   17.002 13.68741 23.57395 
1 1 1   11   -7   17 o  520.657   12.745  3110.72  152.122  3141.83  214.098  3079.00  216.184  522.666   17.895  517.371   18.256 5.295044 25.56380 
1 1 1   11   -7   18 o  786.449   26.089  7132.78  469.710   0.0000   0.0000  7132.78  469.710  ?   ?   786.449   26.089 0.000000 26.08926 
1 1 1   11   -7   19 o  653.842   22.070  4924.85  330.327   0.0000   0.0000  4924.85  330.327  ?   ?   653.842   22.070 0.000000 22.06961 
1 1 1   11   -7   20 o  1468.34   33.309 24957.02  1121.20 23983.02  1584.43 25933.96  1586.81  1430.90   48.371  1489.21   46.538 -58.30347 67.12331 
1 1 1   11   -7   21 o  522.004   12.721  3128.45  152.228  3080.69  214.225  3177.16  216.356  517.258   18.094  525.317   17.992 -8.059082 25.51703 
1 1 1   11   -7   22 o  520.191   12.721  3107.58  151.702  3188.87  213.494  3024.68  215.599  526.185   17.724  512.350   18.386 13.83551 25.53807 
1 1 1   11   -7   23 o  440.056   11.117  2224.94  112.063  2273.50  157.415  2175.05  159.569  444.343   15.477  434.529   16.046 9.813995 22.29420 
1 1 1   11   -7   24 o  188.743   6.7369  409.176   29.103  436.324   40.375  379.817   41.987  194.755   9.0681  181.590   10.126 13.16507 13.59305 
1 1 1   11   -7   25 o  177.199   6.5604  360.735   26.603  346.690   36.815  376.084   38.487  173.506   9.2895  180.729   9.3209 -7.223083 13.15954 
1 1 1   11   -7   26 o  187.320   6.6907  403.176   28.685  388.816   39.737  418.801   41.451  183.722   9.4667  190.688   9.5123 -6.966064 13.42022 
1 1 1   11   -7   28 o  147.486   8.6053  250.840   28.968  250.840   28.968   0.0000   0.0000  147.486   8.6053  ?   ?  0.000000 8.605295 
1 1 1   11   -7   29 o  200.799   6.9188  463.637   31.801  488.185   44.164  437.203   45.830  205.783   9.3865  194.599   10.310 11.18437 13.94291 
1 1 1   11   -7   30 o  205.299   6.9443  484.760   32.635  435.864   45.260  537.717   47.102  194.261   10.199  215.919   9.5394 -21.65785 13.96486 
1 1 1   11   -7   31 o  364.727   9.6802  1533.51   80.867  1491.59  113.216  1577.18  115.545  358.650   13.796  368.844   13.689 -10.19339 19.43470 
1 1 1   11   -7   32 f  223.316   7.2560  574.107   37.097  556.998   51.518  592.532   53.462  219.482   10.267  226.378   10.329 -6.895493 14.56398 
1 1 1   11   -7   33 o  336.670   13.261  1317.48  102.149   0.0000   0.0000  1317.48  102.149  ?   ?   336.670   13.261 0.000000 13.26113 
1 1 1   11   -7   34 o  136.953   6.3202  216.128   19.789  217.749   27.227  214.312   28.812  137.144   8.7052  135.957   9.3003 1.186584 12.73874 
1 1 1   11   -7   35 o  149.072   6.4511  256.128   21.994  263.884   30.677  247.924   31.549  150.946   8.9050  146.194   9.4645 4.751465 12.99521 
1 1 1   11   -7   36 f  172.324   6.7349  342.375   26.554  336.298   36.773  348.997   38.386  170.303   9.4563  173.448   9.6924 -3.145477 13.54123 
1 1 1   11   -7   37 o  150.957   6.5527  262.905   22.622  269.745   31.360  255.484   32.665  152.477   9.0120  148.242   9.6647 4.235031 13.21444 
1 1 1   11   -7   38 o  107.194   6.4205  132.846   15.705  135.589   21.751  129.859   22.701  107.884   8.8729  105.440   9.4931 2.443398 12.99416 
1 1 1   11   -7   39 o   78.330   6.7030   71.280   11.921   56.026   16.512   87.887   17.228   68.546   10.870   86.662   8.7934 -18.11683 13.98151 
1 1 1   11   -7   40 o  214.969   10.269  540.423   50.459  540.423   50.459   0.0000   0.0000  214.969   10.269  ?   ?  0.000000 10.26877 
1 1 1   11   -7   41 o  102.331   9.0507  123.027   21.013  123.027   21.013   0.0000   0.0000  102.331   9.0507  ?   ?  0.000000 9.050728 
1 1 1   11   -7   42 o  163.576   6.7636  311.005   25.308  322.343   34.897  298.426   36.757  165.557   9.2313  158.859   10.146 6.698196 13.71729 
1 1 1   11   -7   43 o   67.410   7.5074   53.678   11.405   48.058   14.666   62.277   18.140   62.834   10.556   71.382   11.474 -8.548122 15.59093 
1 1 1   11   -7   44 o   98.038   10.613  116.354   23.471   0.0000   0.0000  116.354   23.471  ?   ?    98.038   10.613 0.000000 10.61258 
1 1 1   11   -7   45 o   35.675   13.071   13.654   13.971   0.0000   0.0000   13.654   13.971  ?   ?    35.675   13.071 0.000000 13.07066 
1 1 1   11   -7   46 o  124.047   6.6785  181.406   18.922  152.595   25.069  219.549   28.845  111.908   9.8729  134.721   9.3987 -22.81255 13.63123 
1 1 1   11   -7   47 o   79.432   7.0962   75.338   12.786   74.258   16.007   77.241   21.251   77.853   9.1427   77.460   12.385 0.3933105 15.39380 
1 1 1   11   -7   48 o   76.971   8.7159   72.704   15.109   90.364   22.522   58.252   20.374   83.529   12.115   65.532   13.988 17.99741 18.50484 
1 1 1   11   -7   49 o  104.641   7.2249  131.713   17.225  126.446   23.711  137.600   25.065   99.973   10.502  104.191   10.643 -4.218483 14.95277 
1 1 1   11   -7   50 o   37.366   10.900   18.479   9.9117   21.375   11.205   8.0562   21.253   39.878   11.577   34.584   14.869 5.293064 18.84435 
1 1 1   11   -7   51 f   26.366   10.670   5.7674   10.006   5.7674   10.006   0.0000   0.0000   26.366   10.670  ?   ?  0.000000 10.67002 
1 1 1   11   -7   52 o   22.439   10.140  -2.9482   11.121  -2.9482   11.121   0.0000   0.0000   22.439   10.140  ?   ?  0.000000 10.13953 
1 1 1   11   -6    0 o  466.716   11.979  2500.78  128.065  2508.77  180.674  2492.71  181.552  467.089   16.901  465.578   17.039 1.511383 23.99941 
1 1 1   11   -6    1 f  430.861   16.063  2134.75  158.382   0.0000   0.0000  2134.75  158.382  ?   ?   430.861   16.063 0.000000 16.06316 
1 1 1   11   -6    2 f  952.800   22.089 10444.98  482.467 10386.46  681.554 10503.76  683.072  947.800   31.411  953.171   31.303 -5.370605 44.34571 
1 1 1   11   -6    3 o  528.747   13.164  3209.12  159.563  3247.49  225.110  3170.39  226.206  531.207   18.514  524.819   18.832 6.388123 26.40856 
1 1 1   11   -6    4 o  1016.51   23.488 11900.76  547.331 12252.57  773.578 11548.11  774.510  1028.57   32.850  998.196   33.896 30.37018 47.20174 
1 1 1   11   -6    5 o  530.234   13.150  3227.62  159.846  3337.22  225.727  3117.39  226.386  538.458   18.313  520.315   19.011 18.14294 26.39717 
1 1 1   11   -6    6 o  675.125   16.110  5236.90  249.338  5267.52  352.226  5206.14  353.010  675.916   22.764  671.929   22.951 3.986145 32.32573 
1 1 1   11   -6    7 o  649.287   15.552  4842.95  231.487  4743.65  326.887  4942.84  327.859  641.467   22.263  654.877   21.869 -13.41003 31.20760 
1 1 1   11   -6    8 o  859.353   20.027  8495.56  394.543  8624.08  557.379  8366.49  558.558  863.844   28.184  850.708   28.682 13.13672 40.21168 
1 1 1   11   -6    9 o  817.975   19.097  7693.71  358.107  7552.63  505.843  7835.47  507.040  808.639   27.327  823.757   26.886 -15.11823 38.33538 
1 1 1   11   -6   10 o  824.466   19.214  7815.39  363.155  7662.95  512.838  7968.71  514.322  814.620   27.501  830.832   27.040 -16.21222 38.56749 
1 1 1   11   -6   11 o  668.628   22.532  5150.50  344.881  5150.50  344.881   0.0000   0.0000  668.628   22.532  ?   ?  0.000000 22.53234 
1 1 1   11   -6   12 o  502.398   17.616  2903.24  202.571  2903.24  202.571   0.0000   0.0000  502.398   17.616  ?   ?  0.000000 17.61583 
1 1 1   11   -6   13 o  725.357   24.178  6061.61  401.483  6061.61  401.483   0.0000   0.0000  725.357   24.178  ?   ?  0.000000 24.17818 
1 1 1   11   -6   14 o  716.092   16.789  5888.53  275.617  5547.65  388.730  6233.12  390.840  693.911   24.475  735.769   23.201 -41.85779 33.72398 
1 1 1   11   -6   15 o  762.898   17.792  6684.61  311.159  6450.63  438.891  6921.06  441.208  748.187   25.626  775.138   24.861 -26.95142 35.70449 
1 1 1   11   -6   16 o  357.254   9.5569  1464.84   78.199  1386.76  109.579  1545.86  111.631  347.345   13.789  366.793   13.298 -19.44739 19.15645 
1 1 1   11   -6   17 o  821.389   19.116  7752.18  359.956  7950.44  507.965  7552.22  510.150  830.441   26.717  809.208   27.541 21.23297 38.37045 
1 1 1   11   -6   18 o  680.129   15.995  5311.74  249.393  5078.51  351.522  5548.10  353.879  663.978   23.129  694.156   22.267 -30.17798 32.10581 
1 1 1   11   -6   19 o  1244.61   40.505 17995.98  1154.15   0.0000   0.0000 17995.98  1154.15  ?   ?   1244.61   40.505 0.000000 40.50500 
1 1 1   11   -6   20 o  178.897   9.6222  368.183   39.317   0.0000   0.0000  368.183   39.317  ?   ?   178.897   9.6222 0.000000 9.622163 
1 1 1   11   -6   21 o  738.311   17.227  6265.62  291.571  6045.06  411.080  6488.90  413.619  723.697   24.815  749.972   24.089 -26.27496 34.58420 
1 1 1   11   -6   22 o  295.914   8.4492  1005.29   57.258  1079.12   79.955  927.570   82.035  306.403   11.403  283.945   12.634 22.45807 17.01918 
1 1 1   11   -6   23 o  360.555   9.5522  1492.89   78.884  1465.06  110.503  1521.80  112.646  356.837   13.533  363.691   13.534 -6.853821 19.13953 
1 1 1   11   -6   24 o  226.353   10.111  589.402   52.331  589.402   52.331   0.0000   0.0000  226.353   10.111  ?   ?  0.000000 10.11051 
1 1 1   11   -6   25 o  374.438   9.8540  1611.26   84.511  1663.62  118.429  1556.93  120.636  380.030   13.616  367.524   14.346 12.50543 19.77857 
1 1 1   11   -6   26 o  213.505   10.225  525.020   49.899   0.0000   0.0000  525.020   49.899  ?   ?   213.505   10.225 0.000000 10.22473 
1 1 1   11   -6   27 o  442.869   15.764  2267.23  159.787  2267.23  159.787   0.0000   0.0000  442.869   15.764  ?   ?  0.000000 15.76379 
1 1 1   11   -6   28 o  241.582   10.474  672.728   57.871  672.728   57.871   0.0000   0.0000  241.582   10.474  ?   ?  0.000000 10.47442 
1 1 1   11   -6   29 o  327.806   12.627  1241.36   94.709  1241.36   94.709   0.0000   0.0000  327.806   12.627  ?   ?  0.000000 12.62659 
1 1 1   11   -6   30 o  307.004   8.6369  1084.86   60.725  1087.38   84.712  1082.21   87.093  306.751   12.070  305.941   12.444 0.8092346 17.33599 
1 1 1   11   -6   31 o  278.146   8.1101  890.541   51.657  829.005   71.882  956.265   74.287  267.728   11.740  287.675   11.286 -19.94659 16.28553 
1 1 1   11   -6   32 o  127.489   6.1575  187.157   17.943  176.674   24.428  199.439   26.442  123.572   8.6784  131.307   8.8356 -7.735680 12.38473 
1 1 1   11   -6   33 o  323.323   8.9837  1205.79   66.523  1219.87   92.959  1191.01   95.238  324.251   12.529  320.240   13.000 4.011261 18.05497 
1 1 1   11   -6   34 o  341.961   13.457  1361.24  105.289   0.0000   0.0000  1361.24  105.289  ?   ?   341.961   13.457 0.000000 13.45722 
1 1 1   11   -6   35 o   61.321   10.384   44.670   14.078   0.0000   0.0000   44.670   14.078  ?   ?    61.321   10.384 0.000000 10.38450 
1 1 1   11   -6   36 o  207.568   7.1465  496.791   33.955  480.039   47.045  515.007   49.058  203.426   10.120  210.706   10.186 -7.279846 14.35870 
1 1 1   11   -6   37 o   25.013   9.1809   5.7732   6.8977   4.4849   9.9123   6.9828   9.6046   26.995   10.724   28.601   10.769 -1.606161 15.19726 
1 1 1   11   -6   38 o  196.222   7.0671  444.558   31.738  450.683   43.942  437.879   45.889  196.925   9.7643  193.933   10.359 2.991653 14.23590 
1 1 1   11   -6   39 o  160.616   6.6608  297.979   24.472  272.276   33.731  326.542   35.558  152.861   9.6753  167.557   9.2937 -14.69583 13.41580 
1 1 1   11   -6   40 o   99.128   6.5172  113.900   14.728  116.708   20.312  110.788   21.386   99.860   8.9685   97.092   9.7395 2.767128 13.23976 
1 1 1   11   -6   41 o  252.508   11.115  750.622   64.181  750.622   64.181   0.0000   0.0000  252.508   11.115  ?   ?  0.000000 11.11475 
1 1 1   11   -6   42 o   55.125   10.734   37.000   13.077   37.000   13.077   0.0000   0.0000   55.125   10.734  ?   ?  0.000000 10.73402 
1 1 1   11   -6   43 f   96.651   6.5060  109.004   14.331  116.800   19.571   99.989   21.044   99.397   8.6759   91.363   10.222 8.034119 13.40778 
1 1 1   11   -6   44 o   92.182   6.4662   99.460   13.578  113.098   18.424   83.245   20.088   97.695   8.3049   82.725   10.854 14.97052 13.66696 
1 1 1   11   -6   45 o   67.587   9.4105   55.436   14.186   55.436   14.186   0.0000   0.0000   67.587   9.4105  ?   ?  0.000000 9.410458 
1 1 1   11   -6   46 o   24.680   10.870  -1.8628   11.949   0.0000   0.0000  -1.8628   11.949  ?   ?    24.680   10.870 0.000000 10.86955 
1 1 1   11   -6   47 o   68.540   12.433   60.651   18.816   0.0000   0.0000   60.651   18.816  ?   ?    68.540   12.433 0.000000 12.43277 
1 1 1   11   -6   48 o   54.930   7.8726   36.847   9.6304   36.585   11.910   37.343   16.368   53.759   10.033   52.544   13.513 1.215923 16.83043 
1 1 1   11   -6   49 o   65.765   8.0203   52.897   11.842   59.052   15.014   42.765   19.264   68.506   9.8422   55.079   14.899 13.42745 17.85664 
1 1 1   11   -6   50 o   48.542   10.567   30.882   11.424   22.218   13.285   55.470   22.381   40.439   12.794   61.272   15.824 -20.83373 20.34887 
1 1 1   11   -6   51 o   71.157   8.7778   63.798   14.015   51.089   17.019   90.582   24.706   60.756   12.632   79.952   13.989 -19.19588 18.84793 
1 1 1   11   -6   52 f   49.749   12.529   34.842   14.278   34.842   14.278   0.0000   0.0000   49.749   12.529  ?   ?  0.000000 12.52876 
1 1 1   11   -5    0 o  1000.80   32.952 11587.18  754.973   0.0000   0.0000 11587.18  754.973  ?   ?   1000.80   32.952 0.000000 32.95171 
1 1 1   11   -5    1 o  775.411   18.286  6911.02  325.057  6825.59  459.249  6996.79  460.154  769.063   26.087  778.714   25.812 -9.651001 36.69850 
1 1 1   11   -5    2 o  1017.40   23.481 11924.11  547.656 11438.15  773.797 12411.86  775.211  993.167   34.037  1035.07   32.711 -41.90814 47.20713 
1 1 1   11   -5    3 o  1080.01   24.864 13450.39  615.612 13047.68  869.833 13854.53  871.382  1059.72   35.857  1092.44   34.839 -32.71777 49.99463 
1 1 1   11   -5    4 o  543.008   13.439  3386.00  167.289  3333.15  236.063  3439.33  237.106  537.900   19.174  546.442   18.956 -8.542236 26.96305 
1 1 1   11   -5    5 o  771.178   18.162  6840.77  321.083  6658.28  453.703  7023.87  454.459  758.964   26.116  779.706   25.459 -20.74219 36.47192 
1 1 1   11   -5    6 o  514.930   12.841  3044.69  151.583  3115.27  214.052  2973.68  214.690  520.110   17.980  508.073   18.463 12.03711 25.77124 
1 1 1   11   -5    7 o  844.334   19.727  8205.95  381.830  8333.42  539.579  8078.09  540.401  848.674   27.772  835.420   28.258 13.25427 39.62022 
1 1 1   11   -5    8 o  619.596   14.961  4410.82  212.508  4574.46  300.077  4246.17  300.989  629.949   20.808  606.751   21.674 23.19781 30.04539 
1 1 1   11   -5    9 o  206.516   7.3068  489.730   34.538  460.804   48.416  519.702   49.284  200.110   10.592  212.580   10.142 -12.46959 14.66469 
1 1 1   11   -5   10 o  589.046   14.280  3984.96  192.836  3960.33  272.147  4009.79  273.278  586.291   20.279  589.951   20.236 -3.660706 28.64869 
1 1 1   11   -5   11 o  732.555   17.260  6167.58  289.862  6098.26  409.202  6237.39  410.656  727.016   24.588  735.310   24.396 -8.293335 34.63673 
1 1 1   11   -5   12 o  685.692   23.047  5418.96  361.764  5418.96  361.764   0.0000   0.0000  685.692   23.047  ?   ?  0.000000 23.04702 
1 1 1   11   -5   13 o  135.644   8.8768  211.924   27.451  211.924   27.451   0.0000   0.0000  135.644   8.8768  ?   ?  0.000000 8.876780 
1 1 1   11   -5   14 o  474.643   16.780  2590.56  182.290  2590.56  182.290   0.0000   0.0000  474.643   16.780  ?   ?  0.000000 16.77959 
1 1 1   11   -5   15 o  853.281   19.766  8366.99  386.645  8209.19  545.716  8526.06  547.888  843.602   28.258  859.828   27.833 -16.22540 39.66327 
1 1 1   11   -5   16 o  881.752   20.333  8935.39  411.005  8591.73  580.041  9281.92  582.464  862.899   29.365  897.125   28.357 -34.22583 40.82211 
1 1 1   11   -5   17 o  233.736   7.4624  627.078   39.935  611.110   55.642  644.040   57.349  230.576   10.555  236.717   10.595 -6.141037 14.95503 
1 1 1   11   -5   18 o  1168.57   26.675 15728.33  714.595 15736.30  1009.40 15720.32  1011.78  1165.42   37.832  1164.79   37.942 0.6287842 53.58036 
1 1 1   11   -5   19 o  965.464   22.145 10722.55  490.133 10413.59  691.891 11033.77  694.423  949.121   31.844  977.210   31.038 -28.08881 44.46789 
1 1 1   11   -5   20 o  527.526   18.371  3202.18  221.825   0.0000   0.0000  3202.18  221.825  ?   ?   527.526   18.371 0.000000 18.37094 
1 1 1   11   -5   21 o  865.880   28.572  8665.49  566.367   0.0000   0.0000  8665.49  566.367  ?   ?   865.880   28.572 0.000000 28.57167 
1 1 1   11   -5   22 o  598.885   20.462  4133.48  280.517   0.0000   0.0000  4133.48  280.517  ?   ?   598.885   20.462 0.000000 20.46231 
1 1 1   11   -5   23 o   76.412   8.2793   67.765   14.271   67.765   14.271   0.0000   0.0000   76.412   8.2793  ?   ?  0.000000 8.279271 
1 1 1   11   -5   24 o  302.426   8.4914  1050.29   58.812  1008.67   82.037  1094.28   84.356  296.082   12.112  308.426   11.953 -12.34348 17.01719 
1 1 1   11   -5   25 o  103.391   8.7362  123.572   20.513   0.0000   0.0000  123.572   20.513  ?   ?   103.391   8.7362 0.000000 8.736207 
1 1 1   11   -5   26 o  601.899   14.404  4172.23  198.752  4118.54  279.746  4226.96  282.429  596.235   20.497  604.063   20.425 -7.828308 28.93605 
1 1 1   11   -5   27 o  232.971   7.3729  623.674   39.327  633.058   54.601  613.557   56.692  234.456   10.183  230.747   10.747 3.708786 14.80507 
1 1 1   11   -5   28 o  439.210   11.063  2221.44  111.305  2096.81  156.112  2350.29  158.740  425.613   16.029  450.810   15.383 -25.19684 22.21582 
1 1 1   11   -5   29 o  414.299   14.990  1986.97  142.132  1986.97  142.132   0.0000   0.0000  414.299   14.990  ?   ?  0.000000 14.98974 
1 1 1   11   -5   30 o  181.592   9.2312  380.374   38.303  380.374   38.303   0.0000   0.0000  181.592   9.2312  ?   ?  0.000000 9.231206 
1 1 1   11   -5   31 o  102.988   6.0197  122.210   14.150  117.228   19.048  128.344   21.137  100.614   8.3331  105.244   8.8426 -4.629875 12.15046 
1 1 1   11   -5   32 o  170.437   6.6300  334.312   25.855  351.218   35.736  315.740   37.454  174.414   8.9677  165.205   9.9354 9.208618 13.38406 
1 1 1   11   -5   33 o  214.683   7.1873  530.690   35.323  516.504   48.960  546.090   51.011  211.315   10.136  217.271   10.271 -5.955399 14.43010 
1 1 1   11   -5   34 o  188.111   6.8405  407.570   29.449  387.695   40.711  429.385   42.652  183.002   9.7393  192.626   9.6900 -9.623383 13.73859 
1 1 1   11   -5   35 o  223.520   10.682  579.455   54.579   0.0000   0.0000  579.455   54.579  ?   ?   223.520   10.682 0.000000 10.68235 
1 1 1   11   -5   36 o   35.533   11.359   14.333   10.450   0.0000   0.0000   14.333   10.450  ?   ?    35.533   11.359 0.000000 11.35919 
1 1 1   11   -5   37 o   28.312   9.3485   8.8374   7.0466   4.9663   9.9549   12.725   9.9759   27.390   10.789   33.822   11.121 -6.431755 15.49428 
1 1 1   11   -5   38 o   32.088   9.3933   12.137   7.3493  -8.4038   10.396   32.653   10.390   20.452   9.4509   52.412   8.9701 -31.95932 13.03007 
1 1 1   11   -5   39 o   75.881   6.8045   66.924   11.711   63.812   16.185   70.344   16.966   73.516   9.8512   77.258   9.7998 -3.742088 13.89543 
1 1 1   11   -5   40 o   96.134   9.0335  108.219   19.675  108.219   19.675   0.0000   0.0000   96.134   9.0335  ?   ?  0.000000 9.033508 
1 1 1   11   -5   41 o  135.775   6.5573  213.576   20.350  196.675   28.146  232.087   29.456  129.501   9.5481  140.850   9.1725 -11.34901 13.24016 
1 1 1   11   -5   42 o  180.910   9.6482  384.832   39.869  384.832   39.869   0.0000   0.0000  180.910   9.6482  ?   ?  0.000000 9.648232 
1 1 1   11   -5   43 o   73.282   9.4427   64.211   15.495   64.211   15.495   0.0000   0.0000   73.282   9.4427  ?   ?  0.000000 9.442662 
1 1 1   11   -5   44 o  156.785   9.2365  291.808   33.051  291.808   33.051   0.0000   0.0000  156.785   9.2365  ?   ?  0.000000 9.236493 
1 1 1   11   -5   45 o   96.132   6.3973  108.361   14.018  109.809   18.850  106.569   20.967   95.890   8.6687   93.894   9.8894 1.996544 13.15091 
1 1 1   11   -5   46 o  164.659   10.813  331.630   40.590   0.0000   0.0000  331.630   40.590  ?   ?   164.659   10.813 0.000000 10.81304 
1 1 1   11   -5   47 o  118.085   10.512  172.294   28.158   0.0000   0.0000  172.294   28.158  ?   ?   118.085   10.512 0.000000 10.51175 
1 1 1   11   -5   48 o   72.896   11.995   68.668   19.348   0.0000   0.0000   68.668   19.348  ?   ?    72.896   11.995 0.000000 11.99482 
1 1 1   11   -5   49 o   57.383   10.017   41.765   12.698   27.490   14.607   85.938   25.695   45.063   13.256   79.072   14.716 -34.00869 19.80665 
1 1 1   11   -5   50 o   25.380   9.9722   5.6700   8.4868   7.0219   9.6512   1.0598   17.823   27.318   10.664   30.051   13.253 -2.732615 17.01073 
1 1 1   11   -5   51 o   28.822   11.051   8.8526   10.230   13.962   13.374   1.6481   15.881   33.874   12.717   28.581   12.561 5.292936 17.87480 
1 1 1   11   -5   52 o   28.141   10.429   9.0315   8.9372   9.7991   11.729   7.9690   13.800   30.160   11.761   30.147   12.405 0.1268959E-01 17.09348 
1 1 1   11   -4    0 o  795.797   18.761  7281.33  342.268  6913.41  484.175  7648.85  483.906  773.622   27.344  814.083   25.963 -40.46100 37.70595 
1 1 1   11   -4    1 o  567.536   13.982  3698.95  181.909  3646.44  257.232  3751.47  257.285  562.589   19.977  570.684   19.696 -8.095276 28.05331 
1 1 1   11   -4    2 o  849.592   19.886  8308.22  387.312  8190.04  547.321  8426.77  548.165  841.231   28.422  853.419   28.057 -12.18842 39.93733 
1 1 1   11   -4    3 o  733.880   17.447  6194.72  293.532  6432.31  414.472  5955.65  415.764  746.232   24.261  717.776   25.307 28.45605 35.05727 
1 1 1   11   -4    4 o  164.405   6.9691  310.546   26.206  284.274   36.568  338.284   37.575  157.056   10.212  171.432   9.5994 -14.37621 14.01552 
1 1 1   11   -4    5 o  737.053   17.458  6249.85  294.972  6079.46  416.621  6421.13  417.687  725.088   25.102  745.367   24.478 -20.27887 35.06092 
1 1 1   11   -4    6 o  367.052   10.031  1547.33   84.325  1585.15  118.951  1509.13  119.558  371.169   14.005  362.104   14.432 9.065338 20.10983 
1 1 1   11   -4    7 o  361.313   9.9022  1499.28   81.942  1548.98  115.607  1449.10  116.161  366.928   13.768  354.830   14.310 12.09793 19.85776 
1 1 1   11   -4    8 o  234.746   7.7577  632.784   41.690  641.890   58.701  623.516   59.220  236.227   10.869  232.794   11.129 3.433060 15.55589 
1 1 1   11   -4    9 o  218.897   7.5005  550.231   37.583  533.809   52.794  567.104   53.513  215.392   10.726  222.038   10.543 -6.645447 15.04006 
1 1 1   11   -4   10 o  104.896   6.2678  126.625   15.003  132.747   20.886  120.098   21.566  107.231   8.5675  101.886   9.3370 5.345917 12.67211 
1 1 1   11   -4   11 o  471.702   11.934  2555.74  128.948  2597.39  181.820  2513.60  182.904  475.056   16.722  467.276   17.103 7.779388 23.91938 
1 1 1   11   -4   12 o  821.902   19.184  7769.75  361.451  7783.36  510.423  7756.06  511.917  820.762   27.165  819.289   27.294 1.472961 38.50870 
1 1 1   11   -4   13 o  287.594   8.4611  949.435   55.723  946.469   78.181  952.497   79.443  286.937   11.911  287.840   12.066 -0.9030457 16.95500 
1 1 1   11   -4   14 o  246.284   10.893  697.232   61.349  697.232   61.349   0.0000   0.0000  246.284   10.893  ?   ?  0.000000 10.89306 
1 1 1   11   -4   15 o  1275.61   41.422 18891.56  1209.70 18891.56  1209.70   0.0000   0.0000  1275.61   41.422  ?   ?  0.000000 41.42249 
1 1 1   11   -4   16 o  714.781   23.830  5884.43  389.931  5884.43  389.931   0.0000   0.0000  714.781   23.830  ?   ?  0.000000 23.82991 
1 1 1   11   -4   17 o  1351.08   30.769 21051.89  952.990 21289.35  1346.46 20813.53  1349.01  1353.92   43.438  1338.45   44.026 15.46875 61.84713 
1 1 1   11   -4   18 o  582.500   14.012  3894.31  187.104  3822.30  263.372  3967.69  265.855  576.357   19.963  587.250   19.776 -10.89227 28.10046 
1 1 1   11   -4   19 o  1092.06   24.949 13730.13  624.589 13493.65  881.940 13968.07  884.672  1079.56   35.686  1098.54   35.174 -18.98914 50.10680 
1 1 1   11   -4   20 o  583.861   14.061  3913.36  188.201  3983.00  264.892  3842.37  267.438  588.280   19.670  577.721   20.224 10.55859 28.21213 
1 1 1   11   -4   21 o  572.654   13.761  3764.90  180.645  3640.85  254.140  3891.58  256.824  562.320   19.745  581.441   19.294 -19.12061 27.60715 
1 1 1   11   -4   23 o  424.994   15.485  2078.67  150.612   0.0000   0.0000  2078.67  150.612  ?   ?   424.994   15.485 0.000000 15.48472 
1 1 1   11   -4   24 o  406.142   14.976  1899.10  139.198   0.0000   0.0000  1899.10  139.198  ?   ?   406.142   14.976 0.000000 14.97616 
1 1 1   11   -4   25 o  480.502   11.949  2652.97  131.623  2733.45  184.738  2569.99  187.580  486.904   16.575  471.967   17.367 14.93729 24.00679 
1 1 1   11   -4   26 o  142.458   6.1954  233.248   20.184  236.973   27.719  229.045   29.449  143.426   8.4681  140.936   9.1647 2.489761 12.47803 
1 1 1   11   -4   27 o  644.771   15.328  4794.74  226.564  4739.28  318.967  4851.21  321.874  638.658   21.818  646.188   21.759 -7.529968 30.81400 
1 1 1   11   -4   28 f  238.907   7.4639  656.014   40.828  650.877   56.629  661.575   58.918  237.661   10.419  239.568   10.755 -1.907455 14.97475 
1 1 1   11   -4   29 o  354.175   9.4538  1443.61   76.689  1380.51  107.130  1509.94  109.830  345.608   13.548  361.527   13.275 -15.91940 18.96728 
1 1 1   11   -4   30 o  404.822   10.434  1888.50   96.754  1821.48  135.460  1958.31  138.244  396.461   14.931  411.173   14.690 -14.71277 20.94585 
1 1 1   11   -4   31 o  101.732   8.5404  119.879   19.734  119.879   19.734   0.0000   0.0000  101.732   8.5404  ?   ?  0.000000 8.540358 
1 1 1   11   -4   32 o  419.087   15.206  2041.90  145.844  2041.90  145.844   0.0000   0.0000  419.087   15.206  ?   ?  0.000000 15.20561 
1 1 1   11   -4   33 o  175.886   6.6886  356.137   26.920  354.211   37.141  358.268   39.074  175.057   9.2882  175.990   9.7228 -0.9327087 13.44629 
1 1 1   11   -4   34 o  240.971   7.5987  669.085   41.924  668.632   58.141  669.576   60.509  240.299   10.580  240.368   11.010 -0.6932068E-01 15.26977 
1 1 1   11   -4   35 o  210.961   7.1898  512.890   34.720  524.529   48.061  500.186   50.213  212.839   9.8771  207.675   10.582 5.163681 14.47528 
1 1 1   11   -4   36 o   30.890   10.992   9.5224   9.7920   0.0000   0.0000   9.5224   9.7920  ?   ?    30.890   10.992 0.000000 10.99210 
1 1 1   11   -4   37 o   97.010   9.4123  109.825   20.669   0.0000   0.0000  109.825   20.669  ?   ?    97.010   9.4123 0.000000 9.412313 
1 1 1   11   -4   38 o  268.807   8.1343  835.255   50.068  849.314   69.510  820.095   72.180  270.030   11.254  265.083   11.908 4.946411 16.38434 
1 1 1   11   -4   39 o  274.200   8.2281  870.096   51.662  845.094   71.777  896.972   74.418  268.934   11.670  277.046   11.744 -8.112457 16.55627 
1 1 1   11   -4   40 o  185.635   6.9746  398.539   29.628  409.526   40.768  386.241   43.133  187.467   9.5173  181.758   10.395 5.709030 14.09394 
1 1 1   11   -4   41 o  141.396   6.6072  231.565   21.358  228.712   29.470  234.721   30.996  139.829   9.2454  141.549   9.6091 -1.719574 13.33467 
1 1 1   11   -4   42 o  128.341   6.4846  191.181   19.017  191.189   25.952  191.171   27.945  127.638   8.9258  127.386   9.6410 0.2512512 13.13844 
1 1 1   11   -4   43 o   28.922   9.2233   9.6822   6.8931   3.6607   9.4565   16.509   10.069   25.648   10.375   36.982   11.039 -11.33371 15.14936 
1 1 1   11   -4   44 f   80.982   9.2412   78.447   16.849   78.447   16.849   0.0000   0.0000   80.982   9.2412  ?   ?  0.000000 9.241181 
1 1 1   11   -4   45 o   89.081   9.8156   95.859   19.713   0.0000   0.0000   95.859   19.713  ?   ?    89.081   9.8156 0.000000 9.815584 
1 1 1   11   -4   46 o   95.504   6.4305  107.290   13.997  114.862   18.790   97.850   20.980   97.943   8.4512   89.349   10.439 8.594315 13.43121 
1 1 1   11   -4   47 o   63.996   7.2557   49.061   10.457   53.663   13.164   41.190   17.215   66.285   8.8868   55.774   13.590 10.51141 16.23807 
1 1 1   11   -4   48 o   44.179   14.653   25.990   17.307   0.0000   0.0000   25.990   17.307  ?   ?    44.179   14.653 0.000000 14.65322 
1 1 1   11   -4   49 o   69.896   7.5569   59.184   11.916   71.250   15.485   41.664   18.660   75.899   9.0797   54.680   14.608 21.21932 17.20020 
1 1 1   11   -4   50 o   55.173   8.4295   37.880   10.324   39.876   13.220   34.759   16.529   55.319   10.812   49.761   13.937 5.558327 17.63967 
1 1 1   11   -4   51 o   21.500   9.2819   0.5939   8.3486 -17.2709   11.978   17.473   11.643   18.544   8.9998   36.236   12.018 -17.69213 15.01468 
1 1 1   11   -4   52 o   18.857   8.7508  -5.9779   9.0546 -14.0609   11.909   5.0975   13.940   19.286   9.2634   28.722   12.186 -9.435863 15.30707 
1 1 1   11   -3    0 o  216.220   7.7349  536.879   38.278  482.240   54.109  591.616   54.158  204.651   11.581  226.824   10.443 -22.17325 15.59406 
1 1 1   11   -3    1 o  417.010   11.069  1997.39  105.718  1954.86  149.659  2039.75  149.358  412.089   15.872  420.996   15.502 -8.906250 22.18630 
1 1 1   11   -3    2 o  578.153   14.203  3840.65  188.240  3900.92  266.260  3780.43  266.163  581.644   19.998  572.526   20.312 9.118103 28.50432 
1 1 1   11   -3    3 o  534.728   13.312  3284.78  163.184  3223.81  230.464  3346.09  231.092  528.786   19.043  538.784   18.738 -9.997498 26.71631 
1 1 1   11   -3    4 o  313.373   9.1570  1127.82   65.713  1146.92   92.424  1108.30   93.448  315.726   12.796  310.322   13.166 5.404663 18.35964 
1 1 1   11   -3    5 o  582.797   14.281  3903.85  190.804  3962.99  269.156  3844.12  270.523  586.077   20.063  577.130   20.480 8.946472 28.66931 
1 1 1   11   -3    6 o  680.822   16.287  5332.02  254.199  5316.17  358.982  5347.95  360.004  678.195   23.124  680.222   23.120 -2.026978 32.69917 
1 1 1   11   -3    7 o  618.347   14.956  4395.87  211.999  4270.07  299.467  4522.25  300.158  608.082   21.517  625.921   20.948 -17.83954 30.02967 
1 1 1   11   -3    8 o  588.539   14.337  3981.15  193.438  4048.20  273.240  3913.79  273.887  592.349   20.151  582.345   20.548 10.00385 28.78016 
1 1 1   11   -3    9 o  182.115   7.0363  380.963   29.320  348.182   41.183  414.656   41.753  173.859   10.380  189.843   9.6252 -15.98384 14.15604 
1 1 1   11   -3   10 o  636.078   15.278  4650.89  222.773  4511.52  314.520  4791.21  315.579  625.138   21.981  644.367   21.393 -19.22858 30.67317 
1 1 1   11   -3   11 o  1434.02   32.782 23865.76  1077.68 23174.90  1523.45 24557.73  1524.68  1402.93   47.437  1445.30   46.076 -42.37244 66.13104 
1 1 1   11   -3   12 o  390.010   10.345  1746.67   92.410  1711.24  130.135  1782.72  131.248  385.666   14.746  393.667   14.568 -8.000793 20.72907 
1 1 1   11   -3   13 o  454.665   11.557  2373.98  120.366  2320.39  169.484  2428.51  170.971  449.057   16.492  459.439   16.258 -10.38223 23.15853 
1 1 1   11   -3   14 o  512.894   12.673  3019.28  149.011  2955.35  209.907  3084.23  211.571  506.765   18.098  517.737   17.852 -10.97238 25.42105 
1 1 1   11   -3   15 o  761.423   25.304  6684.19  441.069  6684.19  441.069   0.0000   0.0000  761.423   25.304  ?   ?  0.000000 25.30374 
1 1 1   11   -3   16 o  1031.99   33.663 12313.97  795.321 12313.97  795.321   0.0000   0.0000  1031.99   33.663  ?   ?  0.000000 33.66267 
1 1 1   11   -3   17 o  445.609   15.923  2282.67  162.396  2282.67  162.396   0.0000   0.0000  445.609   15.923  ?   ?  0.000000 15.92289 
1 1 1   11   -3   18 o  907.546   20.892  9467.94  434.667  9142.41  613.356  9796.36  616.077  889.934   30.108  921.437   29.202 -31.50317 41.94364 
1 1 1   11   -3   19 o  1028.88   23.527 12180.44  554.922 11775.84  783.359 12587.99  786.207  1009.01   33.914  1043.53   32.906 -34.52429 47.25462 
1 1 1   11   -3   20 o  618.272   14.749  4388.69  209.052  4330.30  294.195  4448.25  297.114  613.282   20.956  621.598   20.880 -8.315674 29.58280 
1 1 1   11   -3   21 o  959.543   31.366 10650.03  689.027 10650.03  689.027   0.0000   0.0000  959.543   31.366  ?   ?  0.000000 31.36584 
1 1 1   11   -3   22 o  424.255   10.804  2066.70  104.997  2011.73  147.129  2123.75  149.886  418.197   15.373  429.710   15.240 -11.51276 21.64662 
1 1 1   11   -3   23 o  700.202   23.535  5659.90  377.240   0.0000   0.0000  5659.90  377.240  ?   ?   700.202   23.535 0.000000 23.53491 
1 1 1   11   -3   24 o  555.121   19.221  3553.44  244.238   0.0000   0.0000  3553.44  244.238  ?   ?   555.121   19.221 0.000000 19.22127 
1 1 1   11   -3   25 o  355.646   9.5444  1452.99   77.745  1522.83  108.575  1379.50  111.374  363.757   13.041  346.074   14.068 17.68262 19.18272 
1 1 1   11   -3   26 f  369.284   9.7649  1567.28   82.594  1577.72  115.366  1556.29  118.300  370.049   13.623  367.461   14.069 2.588165 19.58378 
1 1 1   11   -3   27 o  335.628   9.1580  1294.89   70.396  1335.44   98.179  1251.97  100.992  340.416   12.603  329.474   13.399 10.94193 18.39453 
1 1 1   11   -3   28 o  461.639   11.503  2452.64  121.732  2337.32  170.631  2572.16  173.720  449.378   16.592  471.574   16.093 -22.19653 23.11434 
1 1 1   11   -3   29 o  216.893   7.1539  540.795   35.522  541.887   49.025  539.589   51.540  216.824   9.8892  216.296   10.425 0.5281830 14.36928 
1 1 1   11   -3   30 o   75.378   6.2772   65.685   10.749   70.284   14.895   60.688   15.526   77.729   8.4975   71.988   9.6511 5.740616 12.85890 
1 1 1   11   -3   31 o  376.763   9.9322  1635.88   85.710  1613.81  119.832  1658.99  122.642  373.211   14.031  378.368   14.164 -5.156891 19.93741 
1 1 1   11   -3   32 f  292.396   11.770  988.969   78.730  988.969   78.730   0.0000   0.0000  292.396   11.770  ?   ?  0.000000 11.76954 
1 1 1   11   -3   33 o  193.248   9.5681  431.594   42.256  431.594   42.256   0.0000   0.0000  193.248   9.5681  ?   ?  0.000000 9.568150 
1 1 1   11   -3   34 o  108.595   6.1857  135.986   15.335  147.079   21.111  123.591   22.315  112.703   8.2276  103.062   9.5534 9.640244 12.60800 
1 1 1   11   -3   35 f  350.940   9.4969  1423.08   76.333  1390.44  106.499  1457.56  109.465  345.491   13.472  353.721   13.524 -8.229431 19.08962 
1 1 1   11   -3   36 o  192.648   6.9917  427.824   30.827  468.547   42.561  382.885   44.709  201.202   9.2521  181.510   10.794 19.69194 14.21625 
1 1 1   11   -3   37 o  179.896   9.9983  375.753   41.071   0.0000   0.0000  375.753   41.071  ?   ?   179.896   9.9983 0.000000 9.998291 
1 1 1   11   -3   38 f  174.504   9.9451  354.037   39.620   0.0000   0.0000  354.037   39.620  ?   ?   174.504   9.9451 0.000000 9.945104 
1 1 1   11   -3   39 o  194.566   9.7687  440.253   43.432  440.253   43.432   0.0000   0.0000  194.566   9.7687  ?   ?  0.000000 9.768707 
1 1 1   11   -3   40 o  102.578   6.4676  121.851   15.131   91.998   20.404  158.328   22.555   88.316   10.270  116.588   8.4972 -28.27270 13.32917 
1 1 1   11   -3   41 o  126.888   6.5261  186.494   18.920  187.055   26.083  185.871   27.484  126.474   9.0561  125.920   9.5934 0.5544662 13.19270 
1 1 1   11   -3   42 o  107.024   6.3738  133.001   15.567  126.532   21.210  140.555   22.920  103.712   9.0101  109.278   9.2355 -5.565788 12.90259 
1 1 1   11   -3   43 o  215.193   10.358  548.948   50.950  548.948   50.950   0.0000   0.0000  215.193   10.358  ?   ?  0.000000 10.35848 
1 1 1   11   -3   44 o   80.818   6.4566   76.461   11.863   78.144   16.038   74.428   17.628   81.009   8.7761   78.601   10.010 2.407913 13.31217 
1 1 1   11   -3   45 o   83.826   8.7634   84.062   16.592   84.062   16.592   0.0000   0.0000   83.826   8.7634  ?   ?  0.000000 8.763373 
1 1 1   11   -3   46 o   25.766   8.4962   7.6219   5.8210  -2.4238   8.5435   16.326   7.9526   20.488   9.0988   36.239   9.4695 -15.75132 13.13242 
1 1 1   11   -3   47 o   37.179   8.3240   17.127   6.9176   17.300   9.3199   16.915   10.323   37.036   10.498   36.721   11.224 0.3154297 15.36863 
1 1 1   11   -3   48 o   24.731   10.801  -0.4871   11.579   0.0000   0.0000  -0.4871   11.579  ?   ?    24.731   10.801 0.000000 10.80124 
1 1 1   11   -3   49 o   92.062   11.209  108.043   23.170   0.0000   0.0000  108.043   23.170  ?   ?    92.062   11.209 0.000000 11.20924 
1 1 1   11   -3   50 o   19.994   8.6451   0.0369   7.2648   2.2602   8.5452  -5.7595   13.797   22.973   9.6321   24.269   11.094 -1.296642 14.69181 
1 1 1   11   -3   51 o   22.913   10.390  -3.8028   11.801   0.0000   0.0000  -3.8028   11.801  ?   ?    22.913   10.390 0.000000 10.39010 
1 1 1   11   -3   52 o   18.466   8.8461 -12.4042   10.701   0.0000   0.0000 -12.4042   10.701  ?   ?    18.466   8.8461 0.000000 8.846130 
1 1 1   11   -2    0 o  556.882   13.793  3562.40  176.083  3560.97  248.738  3563.82  249.301  555.822   19.552  556.039   19.588 -0.2169800 27.67618 
1 1 1   11   -2    1 o  714.586   17.049  5874.03  279.294  5473.32  394.918  6274.99  395.045  687.904   25.085  737.042   23.410 -49.13824 34.31149 
1 1 1   11   -2    2 o  668.421   16.089  5138.68  246.536  4798.81  348.797  5477.99  348.512  644.241   23.657  688.750   22.101 -44.50891 32.37490 
1 1 1   11   -2    3 o  608.518   14.829  4257.16  206.870  4184.23  292.627  4330.02  292.490  601.969   21.238  612.457   20.863 -10.48792 29.77120 
1 1 1   11   -2    4 o  1106.79   25.564 14168.17  648.630 14200.10  917.017 14136.21  917.585  1102.43   36.335  1099.88   36.442 2.546875 51.46090 
1 1 1   11   -2    5 o  821.077   19.317  7767.83  363.596  7976.51  513.567  7558.11  514.841  829.540   27.042  807.189   27.864 22.35107 38.82918 
1 1 1   11   -2    6 o  189.334   7.2511  411.796   31.414  384.682   43.963  440.083   44.905  182.751   10.538  195.548   10.051 -12.79707 14.56289 
1 1 1   11   -2    7 o  425.528   11.142  2080.55  108.593  2037.32  153.087  2124.33  154.064  420.551   15.908  429.480   15.674 -8.929230 22.33237 
1 1 1   11   -2    8 o  111.110   6.4375  142.064   16.327  137.850   22.957  146.376   23.225  109.210   9.2569  112.577   9.0761 -3.367676 12.96402 
1 1 1   11   -2    9 o  1046.81   24.166 12661.83  579.932 12219.69  819.756 13104.81  820.538  1023.33   34.995  1060.41   33.797 -37.08197 48.65097 
1 1 1   11   -2   10 o  1035.13   23.919 12375.64  567.587 12490.94  802.219 12260.07  803.159  1035.49   33.840  1025.69   34.205 9.802490 48.11596 
1 1 1   11   -2   11 o  691.784   16.467  5504.08  261.145  5570.62  368.771  5437.15  369.861  694.417   23.198  685.956   23.555 8.461609 33.06038 
1 1 1   11   -2   12 o  599.499   14.522  4129.63  199.574  4178.49  281.637  4080.34  282.847  601.972   20.438  594.793   20.776 7.179321 29.14363 
1 1 1   11   -2   13 o  205.971   7.2737  487.146   34.291  493.739   48.089  480.326   48.911  207.188   10.156  204.325   10.477 2.863510 14.59127 
1 1 1   11   -2   14 o  249.381   7.8482  713.948   44.812  642.674   62.686  788.438   64.084  236.361   11.604  261.918   10.696 -25.55612 15.78150 
1 1 1   11   -2   15 o  777.330   18.207  6944.09  324.444  6974.56  457.888  6913.37  459.784  777.606   25.722  774.141   25.945 3.464966 36.53400 
1 1 1   11   -2   16 o  298.009   12.065  1020.67   82.252  1020.67   82.252   0.0000   0.0000  298.009   12.065  ?   ?  0.000000 12.06469 
1 1 1   11   -2   17 o  293.030   11.905  986.770   79.807  986.770   79.807   0.0000   0.0000  293.030   11.905  ?   ?  0.000000 11.90512 
1 1 1   11   -2   18 o  460.125   16.325  2434.02  171.928  2434.02  171.928   0.0000   0.0000  460.125   16.325  ?   ?  0.000000 16.32527 
1 1 1   11   -2   19 o  963.739   22.136 10681.78  489.063 10444.18  690.179 10921.39  693.110  950.771   31.710  972.411   31.132 -21.63922 44.43811 
1 1 1   11   -2   20 o  1003.99   32.757 11657.20  752.933 11657.20  752.933   0.0000   0.0000  1003.99   32.757  ?   ?  0.000000 32.75735 
1 1 1   11   -2   21 o  217.736   7.2227  544.239   36.002  537.572   49.783  551.549   52.128  216.241   10.070  219.018   10.412 -2.777054 14.48515 
1 1 1   11   -2   22 o  443.387   11.225  2257.41  114.002  2276.47  159.801  2237.64  162.685  444.881   15.693  441.023   16.118 3.857239 22.49623 
1 1 1   11   -2   23 o  457.472   16.440  2408.75  172.127   0.0000   0.0000  2408.75  172.127  ?   ?   457.472   16.440 0.000000 16.43962 
1 1 1   11   -2   24 o  1017.48   33.486 12046.73  780.001   0.0000   0.0000 12046.73  780.001  ?   ?   1017.48   33.486 0.000000 33.48577 
1 1 1   11   -2   25 o  584.580   20.126  3946.53  269.312   0.0000   0.0000  3946.53  269.312  ?   ?   584.580   20.126 0.000000 20.12614 
1 1 1   11   -2   26 o  596.571   20.258  4117.37  276.641  4117.37  276.641   0.0000   0.0000  596.571   20.258  ?   ?  0.000000 20.25751 
1 1 1   11   -2   27 o  370.388   9.7751  1577.27   82.927  1547.19  115.666  1609.08  118.956  366.283   13.800  373.528   13.916 -7.245239 19.59833 
1 1 1   11   -2   28 o  170.789   6.5466  335.258   25.584  339.575   34.969  330.286   37.530  171.687   8.9152  169.236   9.7144 2.451675 13.18525 
1 1 1   11   -2   29 o  467.398   11.651  2516.09  124.836  2434.74  174.829  2600.72  178.311  458.340   16.667  473.794   16.442 -15.45395 23.41176 
1 1 1   11   -2   30 o  143.405   6.3174  236.566   20.718  248.895   28.492  222.735   30.178  146.895   8.4972  138.813   9.5415 8.081528 12.77665 
1 1 1   11   -2   31 o  235.911   7.5137  640.263   40.584  672.959   56.216  604.676   58.649  241.502   10.177  228.733   11.219 12.76938 15.14719 
1 1 1   11   -2   32 o  278.135   8.1580  890.643   51.960  865.261   72.138  918.009   74.905  273.536   11.530  281.745   11.622 -8.208618 16.37115 
1 1 1   11   -2   33 o  234.250   10.407  634.487   55.744  634.487   55.744   0.0000   0.0000  234.250   10.407  ?   ?  0.000000 10.40659 
1 1 1   11   -2   34 o  189.667   9.5067  416.053   41.203  416.053   41.203   0.0000   0.0000  189.667   9.5067  ?   ?  0.000000 9.506708 
1 1 1   11   -2   35 f  231.279   7.4747  616.514   39.578  613.075   54.652  620.306   57.393  230.042   10.390  231.286   10.855 -1.243805 15.02604 
1 1 1   11   -2   36 o  203.074   7.1046  475.387   33.023  471.478   45.651  479.679   47.829  201.698   9.9033  203.359   10.293 -1.661789 14.28366 
1 1 1   11   -2   37 o  215.845   7.3350  537.449   36.242  582.505   50.061  487.828   52.536  224.177   9.7646  204.736   11.236 19.44055 14.88642 
1 1 1   11   -2   38 o  253.607   11.486  749.507   66.606   0.0000   0.0000  749.507   66.606  ?   ?   253.607   11.486 0.000000 11.48632 
1 1 1   11   -2   40 o  121.427   6.4040  170.511   17.763  170.008   24.313  171.088   26.017  120.766   8.8431  121.008   9.4535 -0.2418137 12.94491 
1 1 1   11   -2   41 o  109.778   6.4426  139.651   16.142  164.320   22.154  111.734   23.568  118.732   8.1895   97.151   10.762 21.58139 13.52399 
1 1 1   11   -2   42 o  125.910   9.0518  186.059   25.953  186.059   25.953   0.0000   0.0000  125.910   9.0518  ?   ?  0.000000 9.051823 
1 1 1   11   -2   43 o   82.078   6.6359   78.708   12.380   83.808   16.658   72.416   18.501   84.139   8.7648   77.538   10.693 6.600784 13.82595 
1 1 1   11   -2   44 o   24.478   9.6718   4.1903   8.0230   0.0000   0.0000   4.1903   8.0230  ?   ?    24.478   9.6718 0.000000 9.671841 
1 1 1   11   -2   45 o   70.345   6.6408   58.285   10.582   57.385   14.016   59.478   16.139   69.008   9.0802   69.763   10.409 -0.7549210 13.81315 
1 1 1   11   -2   46 o   58.870   9.9658   42.716   12.970   42.716   12.970   0.0000   0.0000   58.870   9.9658  ?   ?  0.000000 9.965786 
1 1 1   11   -2   47 o   57.236   9.4286   40.465   11.941   40.465   11.941   0.0000   0.0000   57.236   9.4286  ?   ?  0.000000 9.428593 
1 1 1   11   -2   48 o  124.250   6.7641  183.285   19.194  194.881   25.237  167.373   29.562  126.688   8.7431  115.204   11.341 11.48401 14.31956 
1 1 1   11   -2   49 o   28.441   9.8812   9.3475   7.8793  -4.6945   9.8626   34.123   13.100   20.731   9.4392   51.104   11.465 -30.37230 14.85079 
1 1 1   11   -2   50 o   19.654   9.2412  -9.3731   10.657   0.0000   0.0000  -9.3731   10.657  ?   ?    19.654   9.2412 0.000000 9.241235 
1 1 1   11   -2   51 o   23.101   10.617  -5.9458   12.867   0.0000   0.0000  -5.9458   12.867  ?   ?    23.101   10.617 0.000000 10.61655 
1 1 1   11   -2   52 o   74.591   7.6172   68.603   12.843   69.877   16.761   66.792   19.985   73.299   10.255   69.201   13.077 4.098175 16.61837 
1 1 1   11   -1    0 o  439.481   11.492  2219.00  115.685  2259.85  163.307  2177.86  163.900  443.018   16.107  434.852   16.471 8.166565 23.03750 
1 1 1   11   -1    1 o  686.363   16.443  5419.44  258.715  5128.23  365.502  5711.86  366.256  665.888   23.983  703.112   22.753 -37.22467 33.05843 
1 1 1   11   -1    2 f  224.409   7.8200  578.421   40.168  564.308   56.733  592.607   56.880  221.407   11.214  226.925   10.966 -5.518234 15.68496 
1 1 1   11   -1    3 o  783.751   18.510  7075.08  332.569  7495.42  470.506  6655.38  470.142  804.546   25.543  757.584   27.114 46.96191 37.25075 
1 1 1   11   -1    4 o  857.052   20.091  8468.35  394.745  8580.88  558.406  8355.96  558.102  859.812   28.369  848.318   28.740 11.49481 40.38279 
1 1 1   11   -1    5 o  1066.85   24.674 13161.25  603.460 12715.91  853.152 13607.16  853.692  1043.07   35.732  1079.72   34.534 -36.65662 49.69289 
1 1 1   11   -1    6 o  379.779   10.332  1657.01   89.870  1682.06  126.545  1631.52  127.654  382.223   14.468  376.388   14.823 5.835785 20.71380 
1 1 1   11   -1    7 o  306.056   9.0085  1075.86   63.136  1068.46   88.688  1083.46   89.900  304.691   12.725  306.817   12.810 -2.126251 18.05596 
1 1 1   11   -1    8 o  690.019   16.474  5478.84  260.588  5376.40  367.960  5581.91  369.096  681.747   23.579  694.768   23.207 -13.02112 33.08368 
1 1 1   11   -1    9 o  549.904   13.572  3475.21  171.090  3609.31  241.648  3340.42  242.268  559.417   18.870  538.006   19.676 21.41150 27.26227 
1 1 1   11   -1   10 o  1022.10   23.657 12068.42  554.313 12376.81  783.519 11759.41  784.316  1030.69   33.204  1004.18   34.120 26.51691 47.60972 
1 1 1   11   -1   11 o  630.078   15.179  4564.52  219.242  4576.94  309.565  4552.03  310.547  629.606   21.479  627.861   21.608 1.744812 30.46743 
1 1 1   11   -1   12 f  427.832   11.124  2102.68  109.008  2181.47  153.643  2022.81  154.683  435.343   15.419  419.109   16.130 16.23413 22.31426 
1 1 1   11   -1   13 o  188.035   7.0587  406.065   30.373  403.452   42.479  408.798   43.446  187.247   9.9314  188.475   10.092 -1.228088 14.15928 
1 1 1   11   -1   14 o  560.394   13.684  3606.16  175.795  3545.31  247.872  3667.75  249.359  554.786   19.520  564.326   19.303 -9.540527 27.45276 
1 1 1   11   -1   15 o  652.254   15.576  4886.37  232.906  4909.79  328.452  4862.68  330.313  652.792   21.979  649.614   22.213 3.178345 31.24935 
1 1 1   11   -1   16 o  320.433   9.0269  1178.55   66.243  1186.29   92.818  1170.52   94.570  321.271   12.627  319.102   12.955 2.168518 18.09070 
1 1 1   11   -1   17 o  1077.44   24.719 13361.44  610.548 13484.42  862.170 13237.72  864.725  1079.63   34.881  1069.58   35.315 10.05493 49.63712 
1 1 1   11   -1   19 o  783.587   25.912  7077.71  464.824  7077.71  464.824   0.0000   0.0000  783.587   25.912  ?   ?  0.000000 25.91192 
1 1 1   11   -1   20 o  990.499   32.337 11342.75  733.291 11342.75  733.291   0.0000   0.0000  990.499   32.337  ?   ?  0.000000 32.33744 
1 1 1   11   -1   21 o  832.359   19.321  7964.83  368.673  7901.13  519.730  8029.35  523.052  827.333   27.441  834.037   27.394 -6.703308 38.77394 
1 1 1   11   -1   22 o  526.691   18.444  3193.17  222.348   0.0000   0.0000  3193.17  222.348  ?   ?   526.691   18.444 0.000000 18.44372 
1 1 1   11   -1   23 o  644.325   15.289  4770.10  225.826  4681.74  317.577  4860.49  321.186  637.173   21.774  649.266   21.609 -12.09277 30.67661 
1 1 1   11   -1   24 o  569.383   13.716  3724.63  179.028  3640.60  251.424  3811.05  254.980  561.920   19.548  574.969   19.372 -13.04865 27.52092 
1 1 1   11   -1   25 o  1150.45   37.933 15519.79  999.062   0.0000   0.0000 15519.79  999.062  ?   ?   1150.45   37.933 0.000000 37.93331 
1 1 1   11   -1   26 o  788.563   26.416  7232.07  476.855   0.0000   0.0000  7232.07  476.855  ?   ?   788.563   26.416 0.000000 26.41585 
1 1 1   11   -1   27 o   81.298   9.1498   76.866   16.757   0.0000   0.0000   76.866   16.757  ?   ?    81.298   9.1498 0.000000 9.149817 
1 1 1   11   -1   28 o  573.748   13.844  3794.48  182.085  3728.59  255.611  3862.37  259.447  566.789   19.702  576.899   19.646 -10.10992 27.82385 
1 1 1   11   -1   29 o  123.573   6.1846  175.702   17.464  183.391   23.869  166.843   25.621  126.066   8.3052  120.101   9.3799 5.965317 12.52839 
1 1 1   11   -1   30 o  123.518   6.1952  175.589   17.486  188.338   23.899  160.900   25.653  127.747   8.2040  117.874   9.5758 9.872765 12.60958 
1 1 1   11   -1   31 o  182.125   6.7885  381.544   28.293  416.843   38.881  341.814   41.250  190.137   8.9452  171.926   10.516 18.21033 13.80609 
1 1 1   11   -1   32 o  480.896   12.049  2672.90  132.726  2694.83  185.922  2650.11  189.535  480.952   16.889  476.717   17.372 4.234589 24.22879 
1 1 1   11   -1   33 f  332.030   9.1623  1271.22   69.673  1299.08   96.966  1241.49  100.177  334.748   12.659  327.013   13.391 7.735748 18.42734 
1 1 1   11   -1   34 o  257.903   10.974  770.339   64.734  770.339   64.734   0.0000   0.0000  257.903   10.974  ?   ?  0.000000 10.97408 
1 1 1   11   -1   35 o  146.202   8.8279  247.419   29.450  247.419   29.450   0.0000   0.0000  146.202   8.8279  ?   ?  0.000000 8.827909 
1 1 1   11   -1   36 o  204.467   7.1071  481.917   33.263  468.742   45.686  496.781   48.523  201.106   9.9404  206.974   10.259 -5.868210 14.28467 
1 1 1   11   -1   37 o  275.750   8.2267  878.088   51.946  869.435   72.011  887.475   75.006  273.416   11.515  276.115   11.878 -2.699707 16.54272 
1 1 1   11   -1   38 o  258.469   7.9510  771.817   47.056  754.383   64.945  791.085   68.274  254.563   11.156  260.584   11.457 -6.021317 15.99119 
1 1 1   11   -1   39 o  183.691   6.9324  389.640   29.140  412.445   39.989  363.819   42.550  188.454   9.2849  176.627   10.557 11.82750 14.05900 
1 1 1   11   -1   40 o  134.670   9.5777  211.740   29.376   0.0000   0.0000  211.740   29.376  ?   ?   134.670   9.5777 0.000000 9.577663 
1 1 1   11   -1   41 o  175.349   9.4588  359.147   37.882  359.147   37.882   0.0000   0.0000  175.349   9.4588  ?   ?  0.000000 9.458835 
1 1 1   11   -1   42 o  104.915   6.4394  127.833   15.413  133.675   20.782  120.691   22.978  106.771   8.5621  100.982   10.060 5.789093 13.21007 
1 1 1   11   -1   43 o  130.227   9.7403  200.787   28.868   0.0000   0.0000  200.787   28.868  ?   ?   130.227   9.7403 0.000000 9.740326 
1 1 1   11   -1   44 o   36.607   8.8018   16.393   7.2952   24.170   10.352   8.7224   10.282   44.237   10.387   30.105   11.181 14.13177 15.26092 
1 1 1   11   -1   45 f   64.009   6.6949   48.356   9.6788   52.862   12.936   42.624   14.589   66.325   8.7186   58.546   11.279 7.778111 14.25583 
1 1 1   11   -1   46 o  110.745   6.7140  144.305   16.965  139.955   21.849  150.909   26.922  108.010   8.9031  111.112   10.702 -3.101692 13.92087 
1 1 1   11   -1   47 o  131.931   8.8539  209.896   26.623  209.896   26.623   0.0000   0.0000  131.931   8.8539  ?   ?  0.000000 8.853930 
1 1 1   11   -1   48 o   91.292   9.1223  102.035   18.836  102.035   18.836   0.0000   0.0000   91.292   9.1223  ?   ?  0.000000 9.122336 
1 1 1   11   -1   49 o   59.077   8.2470   42.826   10.865   41.783   14.209   44.295   16.860   56.791   11.311   57.464   13.092 -0.6720467 17.30156 
1 1 1   11   -1   50 o   37.416   10.045   18.124   8.7964   18.505   10.535   17.248   15.986   37.586   11.308   37.477   13.937 0.1084175 17.94744 
1 1 1   11   -1   51 o   18.961   9.1644 -16.2915   12.097   0.0000   0.0000 -16.2915   12.097  ?   ?    18.961   9.1644 0.000000 9.164402 
1 1 1   11   -1   52 o   55.657   13.783   44.583   17.492   0.0000   0.0000   44.583   17.492  ?   ?    55.657   13.783 0.000000 13.78250 
1 1 1   11    0    0 o  363.579   10.071  1518.40   83.857  1423.16  118.487  1613.98  118.696  351.549   14.735  374.510   13.849 -22.96164 20.22166 
1 1 1   11    0    1 o  524.140   13.135  3158.54  157.701  3033.41  222.676  3284.46  223.372  512.793   18.975  533.739   18.283 -20.94550 26.34974 
1 1 1   11    0    2 o  372.075   10.232  1590.42   87.193  1619.79  122.990  1560.74  123.632  375.094   14.329  368.144   14.679 6.950562 20.51335 
1 1 1   11    0    3 o  321.462   9.3317  1186.99   68.695  1148.77   97.005  1225.43   97.296  315.879   13.427  326.307   13.033 -10.42825 18.71178 
1 1 1   11    0    4 o  561.320   13.870  3621.65  178.475  3653.81  252.525  3589.55  252.280  562.686   19.607  557.680   19.765 5.006653 27.83984 
1 1 1   11    0    5 o  454.207   11.764  2371.00  122.394  2248.98  173.212  2492.69  172.970  441.690   17.139  465.171   16.245 -23.48114 23.61473 
1 1 1   11    0    6 o  364.935   10.077  1529.90   84.223  1520.84  118.936  1539.02  119.283  363.442   14.303  365.615   14.259 -2.173340 20.19641 
1 1 1   11    0    7 o  108.457   6.4681  135.391   16.009  105.908   22.352  166.441   22.939   95.490   10.378  120.150   8.3806 -24.66055 13.33898 
1 1 1   11    0    8 o  410.984   10.905  1940.82  102.656  1992.53  144.512  1888.14  145.854  415.954   15.181  404.823   15.746 11.13049 21.87230 
1 1 1   11    0    9 o  540.308   13.369  3354.97  165.592  3193.08  233.564  3518.58  234.805  526.001   19.403  552.349   18.570 -26.34851 26.85732 
1 1 1   11    0   10 o  783.414   18.430  7069.14  330.987  6681.38  467.655  7458.33  468.518  759.078   26.917  802.518   25.499 -43.44025 37.07735 
1 1 1   11    0   11 o  318.008   9.1262  1161.47   66.463  1138.34   93.593  1185.01   94.398  314.497   13.010  320.906   12.858 -6.408875 18.29132 
1 1 1   11    0   12 o  569.318   13.957  3724.58  182.163  4033.12  257.111  3413.59  258.127  591.495   18.986  543.814   20.743 47.68091 28.12045 
1 1 1   11    0   13 o  377.270   10.176  1634.64   87.929  1733.20  123.807  1534.32  124.902  388.162   13.936  365.080   14.956 23.08224 20.44214 
1 1 1   11    0   14 o  201.120   7.2423  464.488   33.337  458.629   46.630  470.612   47.678  199.663   10.222  202.255   10.317 -2.591492 14.52314 
1 1 1   11    0   15 o  147.955   6.5619  251.505   22.201  237.080   30.878  266.941   31.943  143.452   9.4421  152.273   9.1936 -8.821167 13.17859 
1 1 1   11    0   16 o  539.627   13.259  3342.27  164.017  3394.52  230.951  3289.09  232.973  543.162   18.575  534.599   19.040 8.563110 26.60011 
1 1 1   11    0   17 o  476.903   11.973  2611.16  130.795  2579.01  183.888  2644.07  186.076  473.569   16.966  479.514   16.954 -5.944702 23.98490 
1 1 1   11    0   18 o  1087.15   35.401 13674.17  881.088 13674.17  881.088   0.0000   0.0000  1087.15   35.401  ?   ?  0.000000 35.40052 
1 1 1   11    0   19 f  250.395   10.880  720.588   62.305  720.588   62.305   0.0000   0.0000  250.395   10.880  ?   ?  0.000000 10.88017 
1 1 1   11    0   20 o  164.807   9.0973  312.461   34.237  312.461   34.237   0.0000   0.0000  164.807   9.0973  ?   ?  0.000000 9.097270 
1 1 1   11    0   22 o  588.119   14.125  3971.58  190.444  3885.34  267.529  4060.17  271.164  580.830   20.122  593.793   19.949 -12.96277 28.33480 
1 1 1   11    0   23 o  905.617   20.896  9442.66  433.823  9291.97  611.559  9595.30  615.496  895.817   29.821  910.425   29.530 -14.60846 41.96786 
1 1 1   11    0   24 o  608.198   14.561  4250.86  203.014  4217.04  285.171  4285.62  289.078  604.651   20.603  609.532   20.718 -4.880615 29.21877 
1 1 1   11    0   25 o  454.219   11.423  2370.96  118.851  2331.83  166.169  2411.93  170.059  449.872   16.139  457.529   16.239 -7.656342 22.89489 
1 1 1   11    0   26 o  427.592   10.927  2101.86  107.026  2122.24  149.508  2080.44  153.278  429.073   15.224  424.732   15.770 4.340546 21.91901 
1 1 1   11    0   27 o  236.675   10.916  645.244   59.066   0.0000   0.0000  645.244   59.066  ?   ?   236.675   10.916 0.000000 10.91578 
1 1 1   11    0   28 f  272.612   11.721  856.818   73.081   0.0000   0.0000  856.818   73.081  ?   ?   272.612   11.721 0.000000 11.72135 
1 1 1   11    0   29 o  222.057   7.3491  566.872   37.360  620.922   51.535  507.004   54.238  232.167   9.7042  209.546   11.333 22.62056 14.91998 
1 1 1   11    0   30 o  348.312   9.4557  1396.70   75.433  1433.98  104.938  1356.83  108.508  352.251   13.018  342.446   13.851 9.805573 19.00776 
1 1 1   11    0   31 o  430.466   10.992  2137.30  108.387  2105.73  151.382  2170.52  155.255  425.951   15.529  432.407   15.688 -6.456940 22.07421 
1 1 1   11    0   32 o  640.476   15.402  4761.13  226.147  4793.16  317.765  4728.26  321.915  638.356   21.746  633.678   22.194 4.677734 31.07220 
1 1 1   11    0   33 o   59.917   6.5399   41.746   8.8372   31.427   12.010   53.928   13.050   51.256   10.573   67.906   8.5736 -16.65001 13.61195 
1 1 1   11    0   34 o  206.414   7.1395  490.727   33.732  500.789   46.382  479.430   49.148  208.092   9.7500  203.436   10.575 4.656235 14.38360 
1 1 1   11    0   35 o  386.969   10.238  1732.00   90.739  1746.58  126.426  1716.52  130.310  386.957   14.276  383.333   14.857 3.624329 20.60438 
1 1 1   11    0   36 o  116.060   8.7713  156.312   23.164  156.312   23.164   0.0000   0.0000  116.060   8.7713  ?   ?  0.000000 8.771325 
1 1 1   11    0   37 o  133.178   8.7535  205.676   26.577  205.676   26.577   0.0000   0.0000  133.178   8.7535  ?   ?  0.000000 8.753545 
1 1 1   11    0   38 o  192.811   9.6470  431.535   42.505  431.535   42.505   0.0000   0.0000  192.811   9.6470  ?   ?  0.000000 9.646998 
1 1 1   11    0   39 o  248.771   7.8397  715.511   44.653  716.715   61.443  714.164   65.007  248.016   10.833  247.320   11.497 0.6959229 15.79664 
1 1 1   11    0   40 o  240.692   7.7278  670.612   42.585  650.760   58.577  692.864   62.018  235.976   10.857  243.380   11.145 -7.404556 15.55949 
1 1 1   11    0   41 o  185.023   10.381  401.238   43.855   0.0000   0.0000  401.238   43.855  ?   ?   185.023   10.381 0.000000 10.38091 
1 1 1   11    0   42 o   97.572   9.6474  112.459   21.297   0.0000   0.0000  112.459   21.297  ?   ?    97.572   9.6474 0.000000 9.647386 
1 1 1   11    0   43 o   27.250   9.3033   8.0931   6.9743   12.465   9.5997   3.2054   10.150   33.038   10.911   26.073   10.673 6.964933 15.26379 
1 1 1   11    0   44 o  169.374   6.8603  334.840   26.582  331.354   35.998  339.020   39.420  167.163   9.4319  168.587   10.248 -1.424438 13.92800 
1 1 1   11    0   45 o   70.122   6.6261   57.902   10.525   62.079   13.828   52.149   16.228   72.019   8.5415   64.896   11.320 7.123558 14.18083 
1 1 1   11    0   46 o   99.945   6.5690  117.485   14.967  102.099   19.199  141.325   23.899   92.002   9.2274  108.074   9.7509 -16.07177 13.42481 
1 1 1   11    0   47 o   46.365   8.5814   26.462   8.7853   31.455   10.803   16.713   15.095   50.216   9.7360   37.862   13.628 12.35458 16.74817 
1 1 1   11    0   48 o  125.871   9.0445  193.020   25.924  193.020   25.924   0.0000   0.0000  125.871   9.0445  ?   ?  0.000000 9.044519 
1 1 1   11    0   49 o   57.688   11.263   43.024   14.360   43.024   14.360   0.0000   0.0000   57.688   11.263  ?   ?  0.000000 11.26251 
1 1 1   11    0   50 o   38.983   9.9884   19.671   8.9659   24.921   11.477   11.451   14.361   43.351   11.400   33.227   12.997 10.12390 17.28789 
1 1 1   11    0   51 o   65.937   7.5611   53.399   11.223   50.019   14.216   58.990   18.282   62.066   10.356   65.780   12.582 -3.713657 16.29593 
1 1 1   11    0   52 o   26.293   11.632  -0.0001   13.833   0.0000   0.0000  -0.0001   13.833  ?   ?    26.293   11.632 0.000000 11.63234 
1 1 1   11    1    0 o  374.907   10.280  1614.69   88.272  1573.51  124.833  1655.87  124.838  369.651   14.761  379.259   14.385 -9.608612 20.61071 
1 1 1   11    1    1 o  239.574   8.0222  659.235   43.997  635.759   62.154  682.812   62.287  235.000   11.573  243.595   11.184 -8.594803 16.09377 
1 1 1   11    1    2 o  625.880   15.201  4505.43  218.104  4605.98  308.121  4404.45  308.772  631.433   21.317  617.325   21.853 14.10742 30.52783 
1 1 1   11    1    3 o  715.015   17.049  5885.08  279.448  5725.85  394.761  6045.03  395.639  703.262   24.524  722.796   23.910 -19.53406 34.25054 
1 1 1   11    1    4 o  652.127   15.742  4892.00  235.337  5031.60  332.632  4752.10  333.002  659.882   22.019  641.110   22.693 18.77173 31.62041 
1 1 1   11    1    5 o  292.380   8.8350  981.852   59.150  1033.57   83.732  930.339   83.569  299.719   12.212  284.271   12.857 15.44766 17.73239 
1 1 1   11    1    6 o  350.700   9.8334  1412.80   78.979  1368.07  111.790  1457.38  111.595  344.693   14.178  355.835   13.706 -11.14233 19.71946 
1 1 1   11    1    7 o  487.565   12.394  2732.58  138.413  2552.82  195.513  2913.19  195.978  470.465   18.162  502.804   17.027 -32.33942 24.89532 
1 1 1   11    1    8 o  407.058   10.814  1903.84  100.821  1774.01  141.975  2035.91  143.198  392.375   15.816  420.507   14.878 -28.13214 21.71434 
1 1 1   11    1    9 f  209.683   7.5165  505.032   36.073  459.780   50.416  552.500   51.635  199.795   11.050  219.134   10.308 -19.33865 15.11142 
1 1 1   11    1   10 o  336.540   9.5163  1300.96   73.344  1312.11  103.142  1289.56  104.317  337.634   13.352  334.688   13.625 2.946472 19.07636 
1 1 1   11    1   11 o  506.352   12.728  2947.49  147.622  3098.38  208.288  2795.19  209.254  518.481   17.549  492.263   18.576 26.21777 25.55486 
1 1 1   11    1   12 o  506.452   12.681  2948.19  147.112  2897.32  207.548  2999.55  208.550  501.337   18.089  510.153   17.860 -8.815521 25.41993 
1 1 1   11    1   13 o  343.919   9.5467  1358.31   75.195  1261.72  105.744  1457.13  106.950  331.089   13.963  355.928   13.130 -24.83902 19.16692 
1 1 1   11    1   14 o  811.626   19.030  7579.69  354.072  7783.28  500.006  7374.92  501.464  820.528   26.617  798.478   27.436 22.05054 38.22565 
1 1 1   11    1   15 f  806.198   18.865  7474.14  348.658  7426.84  492.184  7521.78  493.975  801.883   26.812  807.014   26.738 -5.131592 37.86538 
1 1 1   11    1   16 o   96.271   6.1837  106.703   13.575  110.423   18.918  102.756   19.491   97.752   8.5275   94.210   9.1393 3.542297 12.49975 
1 1 1   11    1   17 o  160.807   9.2775  297.564   34.055  297.564   34.055   0.0000   0.0000  160.807   9.2775  ?   ?  0.000000 9.277511 
1 1 1   11    1   18 o  832.158   19.320  7957.28  368.566  7705.40  519.850  8211.85  522.624  817.329   27.785  843.929   27.049 -26.59937 38.77688 
1 1 1   11    1   19 o  797.132   18.614  7300.53  340.146  7316.03  479.523  7284.83  482.569  796.616   26.294  794.874   26.520 1.742065 37.34535 
1 1 1   11    1   21 o  610.313   20.670  4288.74  288.772  4288.74  288.772   0.0000   0.0000  610.313   20.670  ?   ?  0.000000 20.66954 
1 1 1   11    1   22 o  446.632   15.891  2294.45  162.446  2294.45  162.446   0.0000   0.0000  446.632   15.891  ?   ?  0.000000 15.89109 
1 1 1   11    1   23 o  459.008   11.502  2419.73  120.936  2312.64  169.134  2531.76  172.991  448.256   16.487  469.081   16.111 -20.82513 23.05187 
1 1 1   11    1   24 o  238.185   7.5101  651.367   40.956  606.145   56.350  702.006   59.629  229.550   10.738  247.087   10.551 -17.53625 15.05447 
1 1 1   11    1   25 o  784.886   18.324  7096.86  329.714  7029.10  464.056  7165.95  468.549  778.723   26.031  786.276   26.030 -7.552429 36.81329 
1 1 1   11    1   26 o   90.166   5.9297   93.653   12.189   88.312   16.337  100.359   18.306   87.331   8.2583   93.103   8.6766 -5.772041 11.97843 
1 1 1   11    1   27 o  117.889   6.1307  159.873   16.512  145.701   22.416  176.682   24.413  112.301   8.7769  123.742   8.6609 -11.44161 12.33064 
1 1 1   11    1   28 o  211.158   10.446  513.946   50.408   0.0000   0.0000  513.946   50.408  ?   ?   211.158   10.446 0.000000 10.44585 
1 1 1   11    1   29 o  296.331   12.337  1013.58   83.626   0.0000   0.0000  1013.58   83.626  ?   ?   296.331   12.337 0.000000 12.33723 
1 1 1   11    1   30 o  181.651   6.8337  379.476   28.407  429.880   38.934  322.105   41.538  193.154   8.8161  166.877   10.918 26.27672 14.03302 
1 1 1   11    1   31 o  375.073   9.9842  1621.15   85.772  1668.17  119.391  1571.00  123.302  379.577   13.743  368.091   14.641 11.48535 20.08106 
1 1 1   11    1   32 o  109.340   6.1957  137.752   15.466  148.234   21.254  125.953   22.549  113.220   8.2452  104.143   9.5513 9.076347 12.61787 
1 1 1   11    1   33 o  618.684   14.940  4448.62  211.900  4414.71  297.390  4483.58  302.006  611.704   21.240  616.324   21.408 -4.619568 30.15631 
1 1 1   11    1   34 o  267.565   8.0556  825.150   49.355  821.907   68.025  828.755   71.719  266.363   11.165  267.326   11.731 -0.9630432 16.19525 
1 1 1   11    1   35 o  183.440   6.8089  387.669   28.583  372.070   38.971  405.830   42.050  179.271   9.5169  187.187   9.8338 -7.916382 13.68480 
1 1 1   11    1   36 o   60.307   6.8794   42.398   9.3409   45.333   12.533   38.729   14.011   62.022   9.0837   56.860   11.147 5.161575 14.37963 
1 1 1   11    1   37 o  105.635   8.5710  129.647   20.577  129.647   20.577   0.0000   0.0000  105.635   8.5710  ?   ?  0.000000 8.570973 
1 1 1   11    1   38 o  207.983   9.9329  502.331   47.222  502.331   47.222   0.0000   0.0000  207.983   9.9329  ?   ?  0.000000 9.932947 
1 1 1   11    1   39 o   32.063   9.5061   12.084   7.4870   11.459   10.524   12.725   10.654   32.969   11.421   34.133   11.500 -1.163795 16.20803 
1 1 1   11    1   40 o  154.239   9.0493  276.928   31.856  276.928   31.856   0.0000   0.0000  154.239   9.0493  ?   ?  0.000000 9.049319 
1 1 1   11    1   41 o  223.045   7.5333  576.768   38.464  580.057   52.581  572.982   56.413  222.577   10.333  220.817   11.181 1.759781 15.22439 
1 1 1   11    1   42 o  194.750   10.708  447.447   47.624   0.0000   0.0000  447.447   47.624  ?   ?   194.750   10.708 0.000000 10.70846 
1 1 1   11    1   43 o   33.373   11.441   12.319   10.550   0.0000   0.0000   12.319   10.550  ?   ?    33.373   11.441 0.000000 11.44092 
1 1 1   11    1   44 o   54.304   7.1682   34.978   8.7059   32.411   11.897   37.939   12.774   51.333   10.465   55.663   10.393 -4.329807 14.74869 
1 1 1   11    1   45 o   62.656   7.4959   46.688   10.553   52.375   12.966   35.530   18.163   65.988   8.7900   52.440   14.582 13.54791 17.02642 
1 1 1   11    1   46 o  129.289   6.6363  196.392   19.603  182.288   25.574  216.485   30.525  123.221   9.1181  133.712   10.031 -10.49116 13.55618 
1 1 1   11    1   47 o  133.712   6.8221  211.272   20.842  214.520   27.488  206.878   31.968  133.238   9.0533  129.377   10.879 3.860550 14.15339 
1 1 1   11    1   48 f   19.873   8.7317  -1.2301   7.6687 -10.2695   9.3173   17.754   13.503   17.832   8.4610   37.796   12.944 -19.96380 15.46377 
1 1 1   11    1   49 o   24.251   9.6299   4.5496   7.9907   5.7760   9.7213   1.9950   14.030   26.713   10.617   28.070   12.075 -1.357397 16.07858 
1 1 1   11    1   50 o   54.932   11.074   39.420   13.463   39.420   13.463   0.0000   0.0000   54.932   11.074  ?   ?  0.000000 11.07351 
1 1 1   11    1   51 o   71.832   7.2041   62.896   11.703   49.028   14.892   85.290   18.925   60.956   11.065   81.320   10.388 -20.36404 15.17720 
1 1 1   11    1   52 o   54.854   8.2766   37.782   10.084   32.272   13.199   45.510   15.631   48.436   11.959   57.588   12.219 -9.151867 17.09731 
1 1 1   11    2    0 o  640.185   15.485  4713.93  227.259  4283.63  321.335  5144.54  321.450  608.558   23.075  667.487   21.034 -58.92932 31.22301 
1 1 1   11    2    1 o   44.760   7.2275   23.567   7.1636   17.987   10.099   29.218   10.163   39.028   10.881   49.659   9.2684 -10.63044 14.29324 
1 1 1   11    2    2 o  702.211   16.787  5676.05  270.236  5691.30  382.127  5660.79  382.216  701.262   23.804  699.359   23.875 1.903870 33.71465 
1 1 1   11    2    3 o  561.951   13.873  3629.89  178.713  3487.20  252.410  3773.32  253.067  549.589   20.068  571.866   19.332 -22.27679 27.86438 
1 1 1   11    2    4 o  403.175   10.794  1867.65   99.671  1851.52  140.557  1883.97  141.357  400.942   15.320  404.450   15.273 -3.508423 21.63315 
1 1 1   11    2    5 o  238.067   7.9874  650.958   43.530  622.253   61.340  680.079   61.784  232.489   11.545  243.114   11.115 -10.62483 16.02621 
1 1 1   11    2    6 o  364.655   10.087  1527.56   84.239  1468.95  119.128  1586.17  119.137  357.150   14.581  371.213   14.025 -14.06271 20.23120 
1 1 1   11    2    7 o  478.570   12.231  2632.56  134.080  2765.64  189.729  2499.79  189.507  489.905   16.919  465.603   17.787 24.30243 24.54876 
1 1 1   11    2    8 o  235.985   7.9439  639.630   42.914  607.108   60.494  672.574   60.886  229.632   11.529  241.770   11.014 -12.13780 15.94437 
1 1 1   11    2    9 o  555.940   13.724  3552.65  174.910  3439.49  246.693  3667.05  248.032  545.839   19.747  563.733   19.221 -17.89368 27.55716 
1 1 1   11    2   10 o  146.088   6.7706  245.316   22.613  249.042   31.532  241.370   32.447  147.005   9.4061  144.676   9.8416 2.328918 13.61367 
1 1 1   11    2   11 o  225.681   7.7296  584.985   39.931  592.155   55.971  577.553   56.984  226.844   10.794  223.995   11.132 2.849075 15.50607 
1 1 1   11    2   12 o  271.961   8.4022  849.413   52.321  851.174   73.489  847.603   74.509  271.989   11.814  271.400   12.005 0.5890503 16.84359 
1 1 1   11    2   13 o  414.346   10.897  1972.15  103.422  2017.62  145.706  1925.98  146.821  418.672   15.206  408.985   15.689 9.687134 21.84881 
1 1 1   11    2   14 o  473.348   11.981  2573.85  129.899  2401.51  182.977  2748.97  184.442  456.636   17.512  488.726   16.486 -32.08972 24.05113 
1 1 1   11    2   15 o  331.278   9.3185  1259.93   70.698  1215.95   99.295  1305.15  100.683  325.163   13.349  336.920   13.060 -11.75717 18.67537 
1 1 1   11    2   16 o  684.664   16.324  5384.52  256.213  5596.23  361.374  5170.54  363.314  696.948   22.648  669.722   23.701 27.22577 32.78261 
1 1 1   11    2   17 o  474.029   16.866  2584.05  182.984  2584.05  182.984   0.0000   0.0000  474.029   16.866  ?   ?  0.000000 16.86561 
1 1 1   11    2   18 o  954.457   22.012 10476.10  481.621 10364.79  679.710 10588.33  682.530  947.281   31.343  957.501   31.136 -10.21967 44.17963 
1 1 1   11    2   19 o  485.023   17.357  2705.47  192.676   0.0000   0.0000  2705.47  192.676  ?   ?   485.023   17.357 0.000000 17.35666 
1 1 1   11    2   20 o  749.640   17.562  6455.80  301.809  6330.44  425.143  6583.16  428.521  741.046   25.062  755.760   24.767 -14.71338 35.23519 
1 1 1   11    2   21 o  712.062   16.726  5824.66  273.031  5633.22  384.263  6019.86  388.013  699.032   24.015  722.745   23.450 -23.71301 33.56475 
1 1 1   11    2   22 o  343.119   13.084  1353.46  102.725  1353.46  102.725   0.0000   0.0000  343.119   13.084  ?   ?  0.000000 13.08357 
1 1 1   11    2   23 o  897.027   29.467  9315.41  605.136  9315.41  605.136   0.0000   0.0000  897.027   29.467  ?   ?  0.000000 29.46718 
1 1 1   11    2   24 o  521.325   18.014  3131.26  214.959  3131.26  214.959   0.0000   0.0000  521.325   18.014  ?   ?  0.000000 18.01361 
1 1 1   11    2   25 o  436.792   11.066  2192.31  110.713  2096.34  154.419  2293.82  158.818  426.558   15.819  446.262   15.548 -19.70349 22.18061 
1 1 1   11    2   26 o  295.189   8.5084  1001.01   57.517  1018.49   79.356  981.666   83.482  297.469   11.660  291.942   12.503 5.527222 17.09570 
1 1 1   11    2   27 o  676.681   16.149  5281.63  250.508  5431.13  351.829  5127.90  356.767  683.833   22.474  664.052   23.473 19.78027 32.49679 
1 1 1   11    2   28 o  248.967   7.7253  712.417   44.038  718.017   60.474  706.094   64.257  249.649   10.591  247.469   11.357 2.179504 15.52881 
1 1 1   11    2   29 o  134.153   9.2949  207.895   28.409   0.0000   0.0000  207.895   28.409  ?   ?   134.153   9.2949 0.000000 9.294911 
1 1 1   11    2   30 o  650.778   22.474  4961.00  334.782   0.0000   0.0000  4961.00  334.782  ?   ?   650.778   22.474 0.000000 22.47414 
1 1 1   11    2   31 o  502.377   12.481  2914.11  143.736  2933.04  200.934  2894.27  205.695  501.956   17.489  498.382   18.033 3.573608 25.12080 
1 1 1   11    2   32 o  348.285   9.4580  1398.09   75.445  1391.13  104.620  1405.62  108.900  346.517   13.194  348.185   13.670 -1.667725 18.99874 
1 1 1   11    2   33 o  334.099   9.1997  1287.22   70.394  1270.65   97.473  1305.29  101.769  330.983   12.871  335.349   13.264 -4.365051 18.48228 
1 1 1   11    2   34 o  125.019   6.2281  180.096   17.793  179.277   24.074  181.081   26.417  124.454   8.4887  124.963   9.2878 -0.5088730 12.58260 
1 1 1   11    2   35 o  190.081   6.9841  416.322   30.382  452.643   41.546  374.574   44.542  197.839   9.1856  179.600   10.869 18.23967 14.23089 
1 1 1   11    2   36 o  257.571   7.9747  765.456   47.031  802.333   64.666  724.046   68.526  263.011   10.748  249.457   12.018 13.55383 16.12304 
1 1 1   11    2   37 o  285.687   8.4940  942.958   55.568  1008.37   76.597  870.291   80.735  294.528   11.366  273.021   12.936 21.50671 17.21988 
1 1 1   11    2   38 o  317.953   12.548  1180.81   91.284  1180.81   91.284   0.0000   0.0000  317.953   12.548  ?   ?  0.000000 12.54834 
1 1 1   11    2   39 o  100.743   8.6324  118.256   19.744  118.256   19.744   0.0000   0.0000  100.743   8.6324  ?   ?  0.000000 8.632401 
1 1 1   11    2   40 o  228.616   7.5820  604.919   39.682  597.275   54.208  613.744   58.245  226.173   10.484  229.012   11.128 -2.839355 15.28827 
1 1 1   11    2   41 o  139.902   9.8353  229.404   31.342   0.0000   0.0000  229.404   31.342  ?   ?   139.902   9.8353 0.000000 9.835307 
1 1 1   11    2   42 o  105.953   6.4080  130.366   15.492  123.081   20.948  139.161   23.015  102.283   9.0264  108.714   9.3247 -6.431595 12.97787 
1 1 1   11    2   43 o   92.473   9.8035  101.819   20.466   0.0000   0.0000  101.819   20.466  ?   ?    92.473   9.8035 0.000000 9.803452 
1 1 1   11    2   44 o   96.481   11.112  112.686   24.129   0.0000   0.0000  112.686   24.129  ?   ?    96.481   11.112 0.000000 11.11186 
1 1 1   11    2   45 o   72.808   6.7702   62.471   11.171   66.153   14.066   56.183   18.381   74.412   8.3919   66.911   12.441 7.500648 15.00680 
1 1 1   11    2   46 o  126.185   6.8306  187.404   19.685  188.615   25.921  185.754   30.258  125.353   9.0818  123.248   10.819 2.105026 14.12551 
1 1 1   11    2   47 o   79.610   6.8745   75.261   12.423   77.686   16.125   71.718   19.487   79.954   8.9510   75.351   11.657 4.602875 14.69739 
1 1 1   11    2   48 o   45.829   8.6647   26.076   8.7698   25.907   11.713   26.292   13.230   44.677   11.400   44.697   12.451 -0.1949692E-01 16.88177 
1 1 1   11    2   49 o   49.916   8.5223   30.887   9.4021   39.912   12.562   19.393   14.177   56.101   10.141   38.930   13.265 17.17065 16.69707 
1 1 1   11    2   50 o   78.481   6.8769   74.135   12.248   66.944   15.828   84.865   19.335   72.870   9.7169   81.490   10.601 -8.620705 14.38061 
1 1 1   11    2   51 o   45.532   11.519   28.034   12.031   28.034   12.031   0.0000   0.0000   45.532   11.519  ?   ?  0.000000 11.51910 
1 1 1   11    2   52 o   44.770   10.921   26.934   11.107   26.934   11.107   0.0000   0.0000   44.770   10.921  ?   ?  0.000000 10.92079 
1 1 1   11    3    0 o  288.529   8.7450  956.171   57.776  999.600   81.691  912.707   81.724  294.744   12.116  281.564   12.694 13.17926 17.54789 
1 1 1   11    3    1 o  416.133   11.028  1989.92  105.114  2084.77  148.621  1894.99  148.686  425.455   15.263  405.500   16.026 19.95480 22.13138 
1 1 1   11    3    2 o  484.495   12.352  2698.58  137.083  2749.44  193.882  2647.73  193.849  488.345   17.346  479.162   17.678 9.182800 24.76667 
1 1 1   11    3    3 o  671.960   16.149  5195.57  248.768  5193.26  351.789  5197.87  351.834  670.117   22.934  670.417   22.926 -0.2995605 32.42782 
1 1 1   11    3    4 o  357.885   9.9557  1471.36   81.600  1391.16  115.107  1552.38  115.696  347.551   14.479  367.250   13.767 -19.69980 19.97898 
1 1 1   11    3    5 o  911.348   21.280  9582.44  444.582  9687.09  628.266  9477.48  629.203  912.881   30.062  902.779   30.446 10.10236 42.78682 
1 1 1   11    3    6 o  549.108   13.631  3465.38  171.584  3631.81  242.373  3298.18  242.940  561.138   18.868  534.530   19.860 26.60779 27.39417 
1 1 1   11    3    7 o  872.582   20.431  8780.51  408.701  9121.24  577.999  8439.80  577.982  886.384   28.482  852.150   29.632 34.23395 41.10082 
1 1 1   11    3    8 o  1210.92   27.920 17001.81  775.044 16668.59  1096.16 17334.94  1096.00  1191.09   40.202  1215.28   39.392 -24.18945 56.28477 
1 1 1   11    3    9 o  502.658   12.698  2905.04  146.207  2801.89  206.551  3008.63  206.985  492.824   18.314  510.812   17.702 -17.98813 25.47145 
1 1 1   11    3   10 o  389.181   10.496  1740.24   93.561  1681.44  131.678  1800.18  132.961  382.059   15.064  395.385   14.695 -13.32632 21.04412 
1 1 1   11    3   11 o  152.361   6.8390  266.801   23.826  256.002   33.248  278.201   34.162  149.023   9.7863  155.389   9.6375 -6.366104 13.73510 
1 1 1   11    3   12 o  616.009   14.935  4363.02  210.906  4292.77  297.384  4434.10  299.156  609.691   21.310  619.706   21.089 -10.01459 29.98050 
1 1 1   11    3   13 o  579.916   14.151  3864.50  188.131  3667.57  265.254  4063.84  266.868  563.792   20.558  593.675   19.636 -29.88306 28.42845 
1 1 1   11    3   14 o  376.747   10.184  1629.95   87.875  1604.86  123.612  1655.59  124.946  373.479   14.465  379.353   14.394 -5.873077 20.40607 
1 1 1   11    3   15 o  576.170   14.053  3812.13  185.621  3768.93  261.679  3855.89  263.345  572.016   19.986  578.599   19.884 -6.583740 28.19223 
1 1 1   11    3   16 o  557.258   19.331  3574.32  246.574  3574.32  246.574   0.0000   0.0000  557.258   19.331  ?   ?  0.000000 19.33078 
1 1 1   11    3   17 o  158.788   6.7310  289.615   24.446  285.704   33.936  293.834   35.245  157.547   9.4395  159.764   9.6684 -2.217636 13.51233 
1 1 1   11    3   18 o  127.695   9.3421  188.012   27.158   0.0000   0.0000  188.012   27.158  ?   ?   127.695   9.3421 0.000000 9.342056 
1 1 1   11    3   19 o  1370.36   31.288 21671.23  982.898 22108.16  1388.40 21232.26  1391.66  1378.90   43.978  1350.83   45.003 28.07117 62.92326 
1 1 1   11    3   20 o  404.917   10.608  1882.17   98.388  1916.89  137.551  1845.80  140.788  408.353   14.718  400.648   15.357 7.705353 21.27083 
1 1 1   11    3   21 o  530.820   13.009  3234.12  158.298  3155.93  222.045  3314.93  225.734  523.672   18.525  536.735   18.373 -13.06262 26.09124 
1 1 1   11    3   22 f  689.159   16.325  5456.95  257.905  5476.15  362.696  5437.32  366.803  689.180   22.989  686.669   23.336 2.510986 32.75729 
1 1 1   11    3   23 o  597.306   20.284  4111.75  277.347  4111.75  277.347   0.0000   0.0000  597.306   20.284  ?   ?  0.000000 20.28420 
1 1 1   11    3   24 o  106.105   8.1984  129.923   19.787  129.923   19.787   0.0000   0.0000  106.105   8.1984  ?   ?  0.000000 8.198423 
1 1 1   11    3   25 o  282.579   11.466  918.639   74.120  918.639   74.120   0.0000   0.0000  282.579   11.466  ?   ?  0.000000 11.46574 
1 1 1   11    3   26 o  124.798   6.1714  179.091   17.601  174.839   23.510  184.512   26.549  123.136   8.3785  126.435   9.2233 -3.298859 12.46068 
1 1 1   11    3   27 o  284.214   8.3924  928.306   54.620  989.785   75.222  859.738   79.440  293.190   11.212  273.034   12.727 20.15573 16.96146 
1 1 1   11    3   28 o  309.583   8.8222  1102.02   62.548  1162.14   86.277  1035.41   90.808  317.524   11.874  299.474   13.260 18.05017 17.79922 
1 1 1   11    3   29 o  274.340   8.1422  865.477   51.150  861.326   70.262  870.158   74.609  273.281   11.239  274.582   11.881 -1.301117 16.35473 
1 1 1   11    3   30 o  476.816   17.290  2641.95  188.683   0.0000   0.0000  2641.95  188.683  ?   ?   476.816   17.290 0.000000 17.29026 
1 1 1   11    3   31 o  416.463   15.619  2013.91  148.853   0.0000   0.0000  2013.91  148.853  ?   ?   416.463   15.619 0.000000 15.61897 
1 1 1   11    3   32 o  402.961   15.274  1887.48  140.844   0.0000   0.0000  1887.48  140.844  ?   ?   402.961   15.274 0.000000 15.27442 
1 1 1   11    3   33 o  313.037   8.8715  1129.74   63.599  1143.54   87.671  1114.42   92.401  314.138   12.197  309.867   13.037 4.270660 17.85314 
1 1 1   11    3   34 o  274.969   8.2538  871.727   51.969  910.212   71.500  828.624   75.668  280.310   11.149  267.098   12.392 13.21252 16.66895 
1 1 1   11    3   35 o  258.828   8.0302  772.644   47.590  833.410   65.348  704.026   69.442  268.204   10.650  246.010   12.353 22.19423 16.30958 
1 1 1   11    3   36 o  245.885   7.8615  697.540   44.257  775.555   60.643  608.638   64.735  258.707   10.245  228.540   12.402 30.16682 16.08694 
1 1 1   11    3   37 o  121.275   6.3851  169.727   17.689  179.148   24.018  158.560   26.150  124.292   8.4801  116.647   9.8718 7.644913 13.01399 
1 1 1   11    3   38 o  107.857   8.7244  135.339   21.388  135.339   21.388   0.0000   0.0000  107.857   8.7244  ?   ?  0.000000 8.724419 
1 1 1   11    3   39 o  352.112   13.528  1456.15  108.995  1456.15  108.995   0.0000   0.0000  352.112   13.528  ?   ?  0.000000 13.52803 
1 1 1   11    3   41 o   45.701   7.7443   24.857   7.8241   18.214   11.156   31.288   10.976   39.071   11.609   50.980   9.7471 -11.90988 15.15817 
1 1 1   11    3   42 o  184.447   7.0298  395.084   29.670  405.063   40.055  382.952   44.165  185.807   9.4345  180.033   10.750 5.773483 14.30293 
1 1 1   11    3   43 o  132.041   6.5236  202.865   19.686  211.044   26.371  192.570   29.585  133.942   8.6343  127.264   10.227 6.678177 13.38414 
1 1 1   11    3   44 f   42.621   12.910   22.410   13.698   0.0000   0.0000   22.410   13.698  ?   ?    42.621   12.910 0.000000 12.90979 
1 1 1   11    3   45 o   80.063   10.734   78.339   19.206   0.0000   0.0000   78.339   19.206  ?   ?    80.063   10.734 0.000000 10.73424 
1 1 1   11    3   46 o   21.976   9.0167   2.3237   7.2638   9.0236   9.6105  -6.6037   11.094   29.590   10.841   21.639   9.9127 7.950294 14.68962 
1 1 1   11    3   47 o   26.356   9.1009   7.7714   6.6795   5.2387   8.6807   11.447   10.458   25.638   10.082   31.918   11.360 -6.279699 15.18834 
1 1 1   11    3   48 o   26.535   9.2979   7.8612   6.9849   4.4281   8.6509   14.291   11.839   24.862   9.9705   34.594   12.106 -9.731947 15.68345 
1 1 1   11    3   49 o   48.145   8.5906   28.818   9.1335   21.136   11.729   40.653   14.558   40.187   11.894   55.753   11.761 -15.56556 16.72689 
1 1 1   11    3   50 o   55.466   8.2076   38.102   10.122   35.408   12.956   42.320   16.213   51.846   11.227   55.701   12.944 -3.854275 17.13457 
1 1 1   11    3   51 o   52.141   8.5758   34.263   9.8947   39.071   12.714   26.877   15.757   54.578   10.543   43.498   13.953 11.08023 17.48829 
1 1 1   11    3   52 o   29.939   10.964   10.537   9.8291   10.537   9.8291   0.0000   0.0000   29.939   10.964  ?   ?  0.000000 10.96431 
1 1 1   11    4    0 o  242.152   8.0030  673.499   44.365  614.932   62.829  731.742   62.655  231.072   11.901  252.209   10.862 -21.13699 16.11269 
1 1 1   11    4    1 o  162.479   6.9639  303.376   25.878  278.848   36.518  328.121   36.678  155.507   10.302  168.808   9.5166 -13.30144 14.02460 
1 1 1   11    4    2 f  838.009   19.678  8097.65  378.029  7925.30  534.506  8270.14  534.721  825.967   28.270  843.998   27.674 -18.03088 39.56097 
1 1 1   11    4    3 o  642.188   15.527  4744.28  228.582  4586.63  323.269  4901.91  323.258  629.800   22.426  651.296   21.681 -21.49628 31.19287 
1 1 1   11    4    4 o  399.207   10.714  1831.12   97.966  1815.49  138.568  1846.73  138.522  397.006   15.254  400.429   15.117 -3.423279 21.47575 
1 1 1   11    4    5 o  216.966   7.7027  540.725   38.251  601.621   53.948  479.157   54.244  228.690   10.317  203.924   11.652 24.76654 15.56291 
1 1 1   11    4    6 o  681.272   16.333  5340.92  255.080  5141.06  360.273  5541.81  361.204  666.574   23.614  692.317   22.790 -25.74329 32.81768 
1 1 1   11    4    7 f  787.250   26.514  7185.98  477.824   0.0000   0.0000  7185.98  477.824  ?   ?   787.250   26.514 0.000000 26.51409 
1 1 1   11    4    8 o  161.751   9.9822  301.481   36.834   0.0000   0.0000  301.481   36.834  ?   ?   161.751   9.9822 0.000000 9.982228 
1 1 1   11    4    9 o  426.058   15.921  2091.75  155.225   0.0000   0.0000  2091.75  155.225  ?   ?   426.058   15.921 0.000000 15.92060 
1 1 1   11    4   10 o  260.594   11.831  781.641   70.493   0.0000   0.0000  781.641   70.493  ?   ?   260.594   11.831 0.000000 11.83089 
1 1 1   11    4   11 o  572.091   14.053  3762.41  184.304  3656.55  259.916  3869.47  261.380  562.761   20.180  579.028   19.720 -16.26611 28.21520 
1 1 1   11    4   12 o  299.217   8.9027  1028.25   60.999  1011.72   85.479  1045.41   87.076  296.504   12.604  301.407   12.630 -4.902740 17.84348 
1 1 1   11    4   13 o  217.183   7.6134  541.712   37.847  506.704   52.827  578.630   54.249  209.806   11.022  224.275   10.581 -14.46954 15.27914 
1 1 1   11    4   14 o  491.994   12.415  2780.88  139.918  2706.15  196.940  2857.04  198.822  484.753   17.752  498.142   17.437 -13.38937 24.88370 
1 1 1   11    4   15 o  618.542   21.176  4408.47  299.823  4408.47  299.823   0.0000   0.0000  618.542   21.176  ?   ?  0.000000 21.17565 
1 1 1   11    4   16 o  573.383   13.991  3774.25  183.902  3707.46  259.124  3842.03  261.040  567.487   19.949  577.733   19.739 -10.24591 28.06410 
1 1 1   11    4   17 o  127.038   9.3782  186.108   27.119   0.0000   0.0000  186.108   27.119  ?   ?   127.038   9.3782 0.000000 9.378215 
1 1 1   11    4   18 o  724.278   17.148  6024.99  284.712  6152.83  401.378  5895.52  403.922  730.829   23.990  715.264   24.671 15.56512 34.41162 
1 1 1   11    4   19 o  249.809   7.9169  716.330   45.281  698.835   62.879  735.177   65.260  246.558   11.153  252.892   11.285 -6.334045 15.86685 
1 1 1   11    4   20 o  680.539   16.155  5318.96  252.029  5269.12  354.657  5369.81  358.215  676.289   22.909  682.727   22.920 -6.437073 32.40588 
1 1 1   11    4   21 o  567.359   13.792  3695.43  179.387  3664.40  251.752  3727.43  255.678  564.200   19.494  569.019   19.630 -4.819641 27.66470 
1 1 1   11    4   22 o  881.641   20.314  8943.50  410.561  8518.98  578.361  9374.72  582.907  858.176   29.442  900.610   28.268 -42.43378 40.81585 
1 1 1   11    4   23 o  737.438   17.189  6253.20  290.580  5857.93  408.559  6657.84  413.368  712.045   25.068  759.458   23.772 -47.41302 34.54766 
1 1 1   11    4   24 o  305.427   12.081  1072.94   84.423  1072.94   84.423   0.0000   0.0000  305.427   12.081  ?   ?  0.000000 12.08119 
1 1 1   11    4   25 o  491.576   17.167  2786.32  193.162  2786.32  193.162   0.0000   0.0000  491.576   17.167  ?   ?  0.000000 17.16716 
1 1 1   11    4   26 o  309.834   12.140  1105.35   86.060  1105.35   86.060   0.0000   0.0000  309.834   12.140  ?   ?  0.000000 12.13981 
1 1 1   11    4   27 o  367.503   9.7539  1552.92   82.102  1472.22  113.568  1641.27  118.831  357.242   13.894  377.245   13.764 -20.00290 19.55706 
1 1 1   11    4   28 o   73.216   6.3108   61.975   10.489   63.515   13.910   59.944   15.970   73.892   8.3581   71.518   10.015 2.373436 13.04419 
1 1 1   11    4   29 o  198.448   7.0161  452.776   31.868  451.365   43.144  454.470   47.276  197.883   9.5389  198.456   10.428 -0.5728149 14.13273 
1 1 1   11    4   30 o  231.550   7.4585  616.651   39.539  596.477   53.819  640.309   58.282  227.366   10.353  235.517   10.824 -8.151627 14.97757 
1 1 1   11    4   31 o  609.446   14.796  4302.76  206.718  4384.16  289.426  4218.00  295.351  611.795   20.666  599.534   21.524 12.26196 29.83926 
1 1 1   11    4   32 o  356.797   14.082  1477.56  114.955   0.0000   0.0000  1477.56  114.955  ?   ?   356.797   14.082 0.000000 14.08189 
1 1 1   11    4   33 f  273.048   12.036  864.250   75.153   0.0000   0.0000  864.250   75.153  ?   ?   273.048   12.036 0.000000 12.03580 
1 1 1   11    4   34 o  300.451   8.7467  1041.44   60.180  1110.45   82.710  963.805   87.728  309.478   11.679  287.785   13.334 21.69278 17.72539 
1 1 1   11    4   35 o  250.624   7.9107  724.397   45.393  777.810   61.989  662.640   66.656  259.124   10.457  238.669   12.223 20.45480 16.08597 
1 1 1   11    4   36 o   37.614   7.9837   16.925   6.6709   17.716   9.2137   16.053   9.6711   38.464   10.260   36.887   10.769 1.576885 14.87431 
1 1 1   11    4   37 o  113.919   6.3168  149.801   16.432  150.087   22.254  149.458   24.366  113.689   8.6024  113.295   9.4680 0.3936615 12.79231 
1 1 1   11    4   38 o   73.469   6.6015   62.673   11.000   68.510   15.248   56.338   15.884   76.470   8.8619   68.947   10.371 7.523552 13.64125 
1 1 1   11    4   39 o  150.693   6.6751  262.289   23.002  281.982   31.111  238.545   34.163  155.842   8.7433  142.879   10.503 12.96313 13.66626 
1 1 1   11    4   40 o  261.720   11.191  801.902   66.990  801.902   66.990   0.0000   0.0000  261.720   11.191  ?   ?  0.000000 11.19115 
1 1 1   11    4   41 o  152.544   9.0473  271.837   31.496  271.837   31.496   0.0000   0.0000  152.544   9.0473  ?   ?  0.000000 9.047288 
1 1 1   11    4   42 o  119.957   8.7181  168.834   23.811  168.834   23.811   0.0000   0.0000  119.957   8.7181  ?   ?  0.000000 8.718110 
1 1 1   11    4   43 o  120.110   6.5469  168.007   17.959  156.940   23.375  183.949   28.055  115.299   8.9128  124.463   9.9145 -9.164108 13.33174 
1 1 1   11    4   44 o  116.510   6.4431  158.468   17.142  139.686   22.382  185.118   26.661  108.386   9.0916  124.725   9.3936 -16.33872 13.07270 
1 1 1   11    4   45 o  173.155   7.0819  351.946   28.052  355.376   37.296  347.477   42.569  172.414   9.4724  169.251   11.032 3.163361 14.54039 
1 1 1   11    4   46 o   57.282   12.520   42.056   15.980   0.0000   0.0000   42.056   15.980  ?   ?    57.282   12.520 0.000000 12.51973 
1 1 1   11    4   47 o   42.569   13.072   23.434   13.981   0.0000   0.0000   23.434   13.981  ?   ?    42.569   13.072 0.000000 13.07193 
1 1 1   11    4   48 o   88.916   6.8869   94.257   13.929   88.895   17.969  102.328   22.047   84.962   9.3817   90.184   10.884 -5.222351 14.36910 
1 1 1   11    4   49 o   55.751   8.1682   38.179   10.130   41.922   12.983   32.355   16.194   57.450   10.233   48.643   13.855 8.807095 17.22481 
1 1 1   11    4   50 o   47.065   8.9611   28.029   9.3154   35.237   11.793   16.068   15.191   52.242   10.213   36.356   13.573 15.88660 16.98626 
1 1 1   11    4   51 o   56.796   8.2749   40.320   10.458   50.882   13.300   23.217   16.924   63.151   9.4797   40.849   14.460 22.30191 17.28998 
1 1 1   11    4   52 o   35.048   9.9271   16.134   8.3367   25.043   10.524   1.1250   13.660   43.287   10.674   26.701   11.695 16.58587 15.83345 
1 1 1   11    5    0 o  251.750   8.1340  727.941   46.882  742.937   66.497  713.121   66.106  254.081   11.446  248.905   11.617 5.176453 16.30857 
1 1 1   11    5    1 o  886.141   20.706  9060.70  420.635  9143.02  595.014  8978.46  594.722  886.751   29.311  878.615   29.569 8.135437 41.63443 
1 1 1   11    5    2 o  423.005   11.127  2056.41  107.804  2109.56  152.479  2003.29  152.436  427.902   15.570  416.913   15.979 10.98907 22.31039 
1 1 1   11    5    3 o  809.802   19.067  7559.03  353.956  7410.52  500.444  7707.69  500.695  798.990   27.363  815.066   26.833 -16.07593 38.32407 
1 1 1   11    5    4 o  788.841   18.625  7170.35  336.810  6899.96  476.302  7440.78  476.341  771.142   26.985  801.184   25.969 -30.04205 37.45108 
1 1 1   11    5    5 o  562.160   13.884  3632.92  178.926  3666.80  253.066  3599.04  253.013  563.625   19.616  558.350   19.798 5.274475 27.87024 
1 1 1   11    5    6 o  478.603   12.233  2633.20  134.104  2548.62  189.467  2718.12  189.836  470.110   17.612  485.599   17.080 -15.48810 24.53339 
1 1 1   11    5    7 o  226.676   11.171  591.503   57.872   0.0000   0.0000  591.503   57.872  ?   ?   226.676   11.171 0.000000 11.17130 
1 1 1   11    5    8 o  638.083   22.013  4707.49  321.514   0.0000   0.0000  4707.49  321.514  ?   ?   638.083   22.013 0.000000 22.01278 
1 1 1   11    5    9 o  380.283   14.740  1665.70  128.253   0.0000   0.0000  1665.70  128.253  ?   ?   380.283   14.740 0.000000 14.73961 
1 1 1   11    5   10 o  213.689   10.863  525.685   53.041   0.0000   0.0000  525.685   53.041  ?   ?   213.689   10.863 0.000000 10.86314 
1 1 1   11    5   11 o  781.621   26.326  7082.24  471.045   0.0000   0.0000  7082.24  471.045  ?   ?   781.621   26.326 0.000000 26.32611 
1 1 1   11    5   12 f  460.380   16.889  2442.03  177.942   0.0000   0.0000  2442.03  177.942  ?   ?   460.380   16.889 0.000000 16.88879 
1 1 1   11    5   13 o  621.282   15.100  4436.55  215.069  4609.42  303.129  4261.33  305.188  632.126   20.947  607.571   21.948 24.55444 30.33934 
1 1 1   11    5   14 o  463.946   16.787  2477.64  178.244  2477.64  178.244   0.0000   0.0000  463.946   16.787  ?   ?  0.000000 16.78670 
1 1 1   11    5   15 o  524.324   13.043  3155.91  156.776  3079.50  220.593  3233.89  222.854  517.200   18.636  530.054   18.368 -12.85443 26.16610 
1 1 1   11    5   16 o  319.671   9.1501  1173.04   66.985  1081.66   93.725  1268.46   95.771  306.690   13.363  332.220   12.598 -25.52954 18.36504 
1 1 1   11    5   17 f  345.546   13.749  1372.61  108.698   0.0000   0.0000  1372.61  108.698  ?   ?   345.546   13.749 0.000000 13.74938 
1 1 1   11    5   18 o  200.155   7.2784  459.976   33.341  478.347   46.334  440.249   48.013  203.974   9.9388  195.609   10.748 8.365219 14.63929 
1 1 1   11    5   19 o  360.135   9.7989  1488.74   80.824  1408.40  113.048  1572.75  115.598  349.999   14.119  369.922   13.655 -19.92273 19.64150 
1 1 1   11    5   20 o  481.918   12.108  2666.73  133.662  2602.28  187.318  2733.59  190.782  475.625   17.208  487.503   17.098 -11.87823 24.25785 
1 1 1   11    5   21 o  682.121   16.151  5345.03  252.554  5197.62  355.058  5495.99  359.312  671.485   23.100  690.573   22.728 -19.08813 32.40610 
1 1 1   11    5   22 o  308.565   8.8384  1093.06   62.456  1083.15   86.498  1103.85   90.275  306.935   12.318  309.826   12.737 -2.890991 17.71925 
1 1 1   11    5   23 o  365.605   9.8254  1534.89   82.275  1504.85  114.222  1567.27  118.611  361.689   13.801  369.102   14.043 -7.412842 19.68970 
1 1 1   11    5   24 f  488.505   12.165  2740.76  136.235  2687.42  190.196  2796.98  195.232  482.945   17.207  492.687   17.312 -9.742310 24.40883 
1 1 1   11    5   25 o  120.778   6.3634  167.781   17.557  168.312   23.454  167.104   26.477  120.804   8.5238  120.259   9.6859 0.5451202 12.90246 
1 1 1   11    5   26 o  173.117   9.0854  345.069   35.930  345.069   35.930   0.0000   0.0000  173.117   9.0854  ?   ?  0.000000 9.085426 
1 1 1   11    5   27 o  538.016   18.554  3352.04  228.498  3352.04  228.498   0.0000   0.0000  538.016   18.554  ?   ?  0.000000 18.55407 
1 1 1   11    5   28 o  413.204   14.927  1973.53  141.166  1973.53  141.166   0.0000   0.0000  413.204   14.927  ?   ?  0.000000 14.92724 
1 1 1   11    5   29 o  107.138   6.0971  132.179   14.913  121.032   19.658  147.292   22.890  102.273   8.4600  112.840   8.9212 -10.56670 12.29470 
1 1 1   11    5   30 o  248.803   7.7938  712.138   44.399  724.399   60.448  697.775   65.425  250.562   10.547  245.727   11.647 4.835144 15.71332 
1 1 1   11    5   31 o  332.464   9.1505  1273.20   69.675  1221.47   95.808  1331.27  101.508  324.847   12.891  339.107   13.082 -14.25967 18.36639 
1 1 1   11    5   32 o  129.015   6.3304  191.683   18.665  195.590   24.927  186.696   28.162  130.097   8.4030  126.909   9.7546 3.187920 12.87489 
1 1 1   11    5   33 o  407.248   15.535  1934.22  144.767   0.0000   0.0000  1934.22  144.767  ?   ?   407.248   15.535 0.000000 15.53486 
1 1 1   11    5   35 o   46.887   7.3560   25.916   7.6468   20.344   10.255   32.895   11.476   41.177   10.750   52.515   9.8957 -11.33822 14.61119 
1 1 1   11    5   36 o   74.733   6.4381   64.731   10.922   60.648   14.733   69.713   16.275   71.900   9.1453   77.119   9.3996 -5.219147 13.11444 
1 1 1   11    5   37 o  334.094   12.943  1303.18   98.943  1303.18   98.943   0.0000   0.0000  334.094   12.943  ?   ?  0.000000 12.94316 
1 1 1   11    5   38 o  323.482   9.3183  1212.61   69.029  1334.45   94.896  1075.70  100.598  338.020   12.267  302.280   14.560 35.73996 19.03835 
1 1 1   11    5   39 o  229.943   11.379  617.836   59.795   0.0000   0.0000  617.836   59.795  ?   ?   229.943   11.379 0.000000 11.37874 
1 1 1   11    5   40 o   75.634   9.9638   67.701   16.856   0.0000   0.0000   67.701   16.856  ?   ?    75.634   9.9638 0.000000 9.963825 
1 1 1   11    5   41 o  134.346   9.9807  212.072   30.519   0.0000   0.0000  212.072   30.519  ?   ?   134.346   9.9807 0.000000 9.980699 
1 1 1   11    5   42 o  214.004   10.142  539.731   49.616  539.731   49.616   0.0000   0.0000  214.004   10.142  ?   ?  0.000000 10.14226 
1 1 1   11    5   43 o  130.297   8.6968  200.041   25.828  200.041   25.828   0.0000   0.0000  130.297   8.6968  ?   ?  0.000000 8.696774 
1 1 1   11    5   44 o  163.504   6.8576  312.473   25.647  281.802   34.010  352.908   39.050  153.773   9.6971  171.976   9.9474 -18.20284 13.89191 
1 1 1   11    5   45 f   94.145   6.8493  104.287   14.681   98.274   19.305  112.534   22.608   90.326   9.4634   96.246   10.413 -5.919350 14.07043 
1 1 1   11    5   46 o   33.677   12.273   12.280   12.294   0.0000   0.0000   12.280   12.294  ?   ?    33.677   12.273 0.000000 12.27327 
1 1 1   11    5   47 o  101.624   10.751  128.278   24.666   0.0000   0.0000  128.278   24.666  ?   ?   101.624   10.751 0.000000 10.75052 
1 1 1   11    5   48 o   46.955   13.166   29.470   14.741   0.0000   0.0000   29.470   14.741  ?   ?    46.955   13.166 0.000000 13.16590 
1 1 1   11    5   49 o   66.026   7.4620   52.794   11.097   56.988   14.128   46.040   17.929   67.640   9.3619   58.152   13.680 9.487988 16.57643 
1 1 1   11    5   50 o   45.428   8.7046   26.054   8.7352   15.909   11.006   43.324   14.359   35.158   11.686   57.330   11.328 -22.17197 16.27504 
1 1 1   11    5   51 o   32.330   9.8584   13.500   7.9696   16.974   10.022   7.5257   13.144   35.792   11.081   29.751   12.159 6.040533 16.45085 
1 1 1   11    6    0 o  455.630   11.723  2386.11  122.346  2546.07  173.280  2227.09  172.768  470.100   16.103  439.471   17.182 30.62939 23.54821 
1 1 1   11    6    1 o  238.101   7.9318  651.179   43.234  597.251   61.315  704.502   60.970  227.717   11.786  247.459   10.774 -19.74200 15.96777 
1 1 1   11    6    2 o  771.491   18.236  6858.44  322.516  6760.07  456.281  6956.65  455.931  763.399   26.111  774.570   25.712 -11.17133 36.64562 
1 1 1   11    6    3 o  708.871   16.903  5786.17  274.687  5923.33  388.516  5649.07  388.416  715.259   23.727  698.315   24.300 16.94409 33.96294 
1 1 1   11    6    4 o  367.808   10.114  1554.32   85.200  1494.50  120.375  1614.37  120.607  360.188   14.609  374.442   14.076 -14.25406 20.28628 
1 1 1   11    6    5 o  664.329   15.988  5078.96  243.494  4940.50  344.326  5217.45  344.380  653.417   23.023  671.672   22.397 -18.25519 32.11969 
1 1 1   11    6    6 o  497.051   12.601  2840.73  143.462  2685.07  202.895  2996.36  202.878  482.374   18.382  509.783   17.385 -27.40918 25.30092 
1 1 1   11    6    7 o   88.669   9.2369   91.215   18.501   0.0000   0.0000   91.215   18.501  ?   ?    88.669   9.2369 0.000000 9.236855 
1 1 1   11    6    8 o  364.268   14.349  1528.24  119.585   0.0000   0.0000  1528.24  119.585  ?   ?   364.268   14.349 0.000000 14.34854 
1 1 1   11    6    9 o  384.032   14.871  1698.79  130.672   0.0000   0.0000  1698.79  130.672  ?   ?   384.032   14.871 0.000000 14.87095 
1 1 1   11    6   10 o  742.714   25.159  6390.71  427.745   0.0000   0.0000  6390.71  427.745  ?   ?   742.714   25.159 0.000000 25.15885 
1 1 1   11    6   11 o  310.137   12.979  1107.07   92.073   0.0000   0.0000  1107.07   92.073  ?   ?   310.137   12.979 0.000000 12.97905 
1 1 1   11    6   12 o  360.310   14.212  1494.31  117.159   0.0000   0.0000  1494.31  117.159  ?   ?   360.310   14.212 0.000000 14.21192 
1 1 1   11    6   14 o  340.549   13.766  1333.97  107.248   0.0000   0.0000  1333.97  107.248  ?   ?   340.549   13.766 0.000000 13.76590 
1 1 1   11    6   15 o  280.041   8.5917  900.314   55.092  894.401   76.919  906.543   78.944  278.907   12.059  280.780   12.294 -1.873291 17.22107 
1 1 1   11    6   16 o  213.487   10.932  524.249   53.323   0.0000   0.0000  524.249   53.323  ?   ?   213.487   10.932 0.000000 10.93186 
1 1 1   11    6   17 o  306.446   8.9742  1077.94   62.977  1085.49   87.909  1069.98   90.263  307.314   12.504  305.078   12.936 2.236084 17.99134 
1 1 1   11    6   18 o  471.172   12.016  2548.88  129.685  2639.28  182.177  2456.00  184.653  479.102   16.612  462.070   17.463 17.03265 24.10258 
1 1 1   11    6   19 o  1104.67   25.440 14054.11  644.228 14492.25  909.554 13613.03  912.606  1118.69   35.512  1083.78   36.785 34.90454 51.12946 
1 1 1   11    6   20 o  755.499   17.738  6558.81  307.209  6390.57  432.650  6729.89  436.290  744.345   25.392  763.955   24.945 -19.61017 35.59547 
1 1 1   11    6   21 o  726.698   17.194  6068.81  286.435  6141.55  403.054  5994.58  407.137  729.734   24.127  720.838   24.674 8.895508 34.50963 
1 1 1   11    6   22 o  117.636   6.3053  159.137   16.942  134.932   22.848  188.700   25.250  108.052   9.3146  127.967   8.6583 -19.91589 12.71725 
1 1 1   11    6   23 o  272.078   8.2053  849.946   51.120  816.766   70.290  887.202   74.481  266.484   11.533  277.742   11.724 -11.25839 16.44596 
1 1 1   11    6   24 o  672.096   16.005  5196.60  246.592  5202.13  346.036  5190.89  351.497  670.884   22.532  670.063   22.916 0.8212891 32.13773 
1 1 1   11    6   25 o  603.989   14.630  4197.65  202.576  4286.27  283.645  4105.39  289.412  608.903   20.349  595.677   21.228 13.22534 29.40553 
1 1 1   11    6   26 o  231.115   7.4837  613.667   39.598  574.050   53.787  660.546   58.509  223.261   10.539  239.512   10.683 -16.25027 15.00647 
1 1 1   11    6   27 o  477.294   16.770  2634.84  183.212  2634.84  183.212   0.0000   0.0000  477.294   16.770  ?   ?  0.000000 16.77042 
1 1 1   11    6   28 o  204.235   9.6577  480.666   45.089  480.666   45.089   0.0000   0.0000  204.235   9.6577  ?   ?  0.000000 9.657732 
1 1 1   11    6   29 o  379.798   13.998  1668.32  121.666  1668.32  121.666   0.0000   0.0000  379.798   13.998  ?   ?  0.000000 13.99789 
1 1 1   11    6   30 o  315.901   8.8977  1148.87   64.371  1127.74   88.206  1172.95   94.154  312.348   12.343  318.429   12.925 -6.080780 17.87188 
1 1 1   11    6   31 o  220.267   7.3124  558.259   36.873  533.063   49.817  588.788   54.836  214.849   10.143  225.743   10.626 -10.89474 14.69001 
1 1 1   11    6   32 o  541.202   13.390  3393.17  166.125  3438.56  231.595  3345.05  238.426  541.810   18.674  533.858   19.515 7.952454 27.00980 
1 1 1   11    6   33 o  259.848   8.0206  778.077   47.720  787.936   64.881  766.458   70.434  260.913   10.871  257.057   11.985 3.855743 16.18118 
1 1 1   11    6   34 o  174.147   10.231  351.617   40.664   0.0000   0.0000  351.617   40.664  ?   ?   174.147   10.231 0.000000 10.23086 
1 1 1   11    6   35 o  131.736   9.8004  201.643   29.385   0.0000   0.0000  201.643   29.385  ?   ?   131.736   9.8004 0.000000 9.800447 
1 1 1   11    6   37 o  256.521   8.0496  760.110   47.278  782.135   64.253  734.108   69.815  259.411   10.828  250.846   12.177 8.564163 16.29524 
1 1 1   11    6   38 o  237.725   11.608  659.751   63.071   0.0000   0.0000  659.751   63.071  ?   ?   237.725   11.608 0.000000 11.60844 
1 1 1   11    6   39 o  190.604   7.1504  419.901   31.188  439.993   41.823  394.730   46.812  194.536   9.4060  183.696   11.169 10.83948 14.60196 
1 1 1   11    6   40 o  126.811   8.6955  187.477   25.125  187.477   25.125   0.0000   0.0000  126.811   8.6955  ?   ?  0.000000 8.695476 
1 1 1   11    6   41 o   73.037   7.0269   62.321   11.620   53.948   14.614   76.718   19.163   67.288   9.7584   80.213   10.687 -12.92462 14.47176 
1 1 1   11    6   42 o   69.646   6.9915   56.856   11.012   52.306   13.660   65.301   18.608   66.215   9.2515   73.449   11.423 -7.233818 14.69923 
1 1 1   11    6   43 o   54.242   8.5371   35.290   10.265   31.748   13.505   40.136   15.798   50.539   11.861   56.755   12.483 -6.215672 17.21928 
1 1 1   11    6   44 o  135.613   9.0722  218.529   28.042  218.529   28.042   0.0000   0.0000  135.613   9.0722  ?   ?  0.000000 9.072249 
1 1 1   11    6   45 o   50.941   11.186   32.569   12.704   32.569   12.704   0.0000   0.0000   50.941   11.186  ?   ?  0.000000 11.18563 
1 1 1   11    6   46 o  113.361   6.6352  151.420   17.168  143.739   22.257  162.704   26.976  109.221   8.9679  115.366   10.308 -6.144318 13.66338 
1 1 1   11    6   47 o   42.179   9.1249   22.246   8.5664   29.015   10.669   9.9664   14.370   47.970   10.025   32.989   12.972 14.98150 16.39453 
1 1 1   11    6   48 o   47.639   8.6719   28.186   9.1219   30.775   11.407   23.593   15.192   49.063   10.461   42.323   13.712 6.739815 17.24670 
1 1 1   11    6   49 o   79.490   12.254   82.592   21.613   0.0000   0.0000   82.592   21.613  ?   ?    79.490   12.254 0.000000 12.25361 
1 1 1   11    6   50 o   75.951   7.2082   70.002   12.400   67.833   15.561   73.776   20.525   73.327   9.4786   74.156   12.519 -0.8293533 15.70261 
1 1 1   11    6   51 o   54.923   13.932   43.259   17.566   0.0000   0.0000   43.259   17.566  ?   ?    54.923   13.932 0.000000 13.93231 
1 1 1   11    7    0 o  448.879   11.589  2315.74  119.155  2330.03  168.797  2301.54  168.225  449.663   16.402  446.896   16.449 2.767120 23.22914 
1 1 1   11    7    1 o  549.083   13.572  3465.74  170.835  3430.91  241.830  3500.44  241.364  545.165   19.381  550.715   19.147 -5.549255 27.24409 
1 1 1   11    7    2 o  633.266   15.311  4613.80  222.274  4576.13  314.594  4651.35  314.094  629.095   21.847  634.304   21.632 -5.209412 30.74482 
1 1 1   11    7    3 o  310.861   9.0825  1110.06   64.655  1147.99   91.648  1072.47   91.226  315.810   12.685  305.189   13.069 10.62134 18.21303 
1 1 1   11    7    4 f  295.283   8.8329  1001.57   59.725  979.986   84.534  1023.09   84.392  291.746   12.670  298.135   12.375 -6.388550 17.71030 
1 1 1   11    7    5 o  557.040   13.760  3567.59  175.711  3248.83  248.406  3886.80  248.581  530.200   20.476  580.377   18.708 -50.17700 27.73522 
1 1 1   11    7    6 o  718.795   17.139  5950.27  282.411  5845.96  399.365  6054.60  399.413  710.289   24.563  723.003   24.132 -12.71344 34.43422 
1 1 1   11    7    7 o  100.293   9.3188  116.447   21.180   0.0000   0.0000  116.447   21.180  ?   ?   100.293   9.3188 0.000000 9.318825 
1 1 1   11    7    8 o  811.231   27.256  7639.85  506.155   0.0000   0.0000  7639.85  506.155  ?   ?   811.231   27.256 0.000000 27.25570 
1 1 1   11    7    9 o  321.912   13.289  1193.05   97.855   0.0000   0.0000  1193.05   97.855  ?   ?   321.912   13.289 0.000000 13.28860 
1 1 1   11    7   10 o  362.326   14.322  1511.68  118.730   0.0000   0.0000  1511.68  118.730  ?   ?   362.326   14.322 0.000000 14.32248 
1 1 1   11    7   11 o  492.154   17.793  2791.97  200.422   0.0000   0.0000  2791.97  200.422  ?   ?   492.154   17.793 0.000000 17.79345 
1 1 1   11    7   13 o  890.754   29.630  9190.40  604.198   0.0000   0.0000  9190.40  604.198  ?   ?   890.754   29.630 0.000000 29.62971 
1 1 1   11    7   14 o  1026.97   33.854 12230.52  795.922   0.0000   0.0000 12230.52  795.922  ?   ?   1026.97   33.854 0.000000 33.85372 
1 1 1   11    7   15 o  204.744   10.785  482.282   50.443   0.0000   0.0000  482.282   50.443  ?   ?   204.744   10.785 0.000000 10.78503 
1 1 1   11    7   16 o  474.412   17.304  2588.87  187.872   0.0000   0.0000  2588.87  187.872  ?   ?   474.412   17.304 0.000000 17.30363 
1 1 1   11    7   17 o  167.079   6.9866  320.644   26.701  310.254   36.824  332.164   38.774  164.173   9.8294  169.878   10.001 -5.706039 14.02238 
1 1 1   11    7   18 o  557.375   13.734  3565.79  175.492  3604.00  246.549  3526.56  249.849  559.659   19.245  553.553   19.720 6.106262 27.55500 
1 1 1   11    7   19 o  215.301   7.5516  532.211   37.214  542.442   51.447  520.982   53.896  217.206   10.362  212.807   11.086 4.398697 15.17464 
1 1 1   11    7   20 o  688.376   16.326  5443.54  257.631  5230.05  362.572  5661.26  366.145  673.538   23.518  700.903   22.818 -27.36481 32.76816 
1 1 1   11    7   21 o  915.082   21.153  9637.75  443.749  9369.43  625.437  9909.74  629.696  899.800   30.364  925.593   29.715 -25.79364 42.48482 
1 1 1   11    7   22 o   79.428   6.3130   72.800   11.400   63.552   14.974   85.551   17.583   73.882   9.0286   85.879   9.0681 -11.99722 12.79633 
1 1 1   11    7   23 o  950.633   21.992 10421.06  479.263 10346.49  675.117 10496.81  680.474  943.845   31.245  950.676   31.266 -6.830627 44.20177 
1 1 1   11    7   24 o  343.118   9.4326  1352.31   74.124  1310.66  102.405  1398.14  107.431  337.438   13.264  348.510   13.472 -11.07266 18.90581 
1 1 1   11    7   25 o  377.546   10.213  1638.34   88.316  1760.08  122.277  1505.58  127.695  390.915   13.666  361.260   15.455 29.65506 20.63009 
1 1 1   11    7   26 o  332.116   9.2858  1267.92   70.629  1303.78   97.218  1227.84  102.782  336.378   12.630  326.257   13.773 10.12112 18.68723 
1 1 1   11    7   27 o  184.534   6.8136  391.384   28.774  338.914   38.501  457.772   43.307  171.429   9.8383  199.354   9.5037 -27.92467 13.67886 
1 1 1   11    7   28 o  517.509   12.708  3087.18  150.757  2960.85  209.832  3221.96  216.741  505.016   18.154  526.907   17.970 -21.89014 25.54379 
1 1 1   11    7   29 o  161.281   8.8259  299.989   32.507  299.989   32.507   0.0000   0.0000  161.281   8.8259  ?   ?  0.000000 8.825866 
1 1 1   11    7   30 o  251.194   10.667  728.408   61.285  728.408   61.285   0.0000   0.0000  251.194   10.667  ?   ?  0.000000 10.66679 
1 1 1   11    7   31 o  328.735   12.630  1251.00   95.005  1251.00   95.005   0.0000   0.0000  328.735   12.630  ?   ?  0.000000 12.63015 
1 1 1   11    7   32 o  151.614   6.5231  264.662   22.619  262.304   29.979  267.779   34.465  150.671   8.7165  152.060   9.9415 -1.389160 13.22164 
1 1 1   11    7   33 o  168.145   6.7456  325.634   25.949  337.624   34.540  310.099   39.317  170.927   8.8450  163.505   10.545 7.421509 13.76376 
1 1 1   11    7   34 o  125.799   6.3710  182.446   18.314  191.852   24.234  169.922   27.963  128.764   8.2531  120.838   10.189 7.926910 13.11254 
1 1 1   11    7   35 o  223.676   10.134  579.809   51.827  579.809   51.827   0.0000   0.0000  223.676   10.134  ?   ?  0.000000 10.13377 
1 1 1   11    7   36 o  255.839   11.969  762.134   70.003   0.0000   0.0000  762.134   70.003  ?   ?   255.839   11.969 0.000000 11.96892 
1 1 1   11    7   37 o  445.861   16.954  2352.60  172.975   0.0000   0.0000  2352.60  172.975  ?   ?   445.861   16.954 0.000000 16.95417 
1 1 1   11    7   38 o   39.290   8.5522   18.536   7.4838   12.022   10.203   26.120   11.010   33.273   11.254   46.515   10.567 -13.24202 15.43728 
1 1 1   11    7   39 o   33.140   8.9763   13.155   6.9866   21.980   9.3439   1.9641   10.522   42.669   9.7643   25.892   10.759 16.77671 14.52938 
1 1 1   11    7   40 o   84.233   6.6628   82.452   12.761   92.024   16.973   70.006   19.354   88.667   8.4525   76.522   11.378 12.14484 14.17440 
1 1 1   11    7   41 o  111.957   6.5200  145.480   16.661  115.994   21.351  191.399   26.645   99.198   9.5049  127.749   9.1589 -28.55116 13.19961 
1 1 1   11    7   42 o  139.797   6.6412  227.235   21.223  200.794   27.398  266.902   33.557  130.528   9.2154  150.320   9.7913 -19.79257 13.44593 
1 1 1   11    7   43 o  160.961   6.9704  302.357   25.659  274.897   33.985  338.766   39.133  152.143   9.7960  168.735   10.164 -16.59146 14.11615 
1 1 1   11    7   44 o   77.027   7.2261   70.019   12.611   83.537   16.386   50.381   19.750   83.694   8.6657   62.737   14.079 20.95684 16.53240 
1 1 1   11    7   45 o  117.621   8.7044  165.184   23.304  165.184   23.304   0.0000   0.0000  117.621   8.7044  ?   ?  0.000000 8.704408 
1 1 1   11    7   46 o  103.632   8.6819  129.250   20.436  129.250   20.436   0.0000   0.0000  103.632   8.6819  ?   ?  0.000000 8.681922 
1 1 1   11    7   47 o   41.081   9.5015   21.266   8.7699   31.518   11.131   4.4814   14.242   49.993   10.061   29.741   12.450 20.25179 16.00696 
1 1 1   11    7   48 o   62.166   7.4082   46.696   10.350   35.034   12.906   67.716   17.326   52.075   11.147   73.230   10.631 -21.15485 15.40402 
1 1 1   11    7   49 o   45.827   8.5848   26.261   8.6875   12.890   10.670   52.564   14.965   32.747   11.490   64.145   10.543 -31.39760 15.59411 
1 1 1   11    7   51 o   44.767   13.962   28.760   15.877   0.0000   0.0000   28.760   15.877  ?   ?    44.767   13.962 0.000000 13.96151 
1 1 1   11    8    0 o  708.289   16.889  5773.92  274.226  5389.06  388.261  6157.01  387.369  682.208   24.868  729.730   23.185 -47.52216 33.99946 
1 1 1   11    8    1 o  466.932   11.946  2506.15  127.770  2409.12  180.998  2602.53  180.391  457.083   17.305  475.215   16.584 -18.13168 23.96840 
1 1 1   11    8    2 o  606.899   14.756  4236.41  205.300  4136.51  290.572  4335.99  290.105  598.235   21.221  612.633   20.686 -14.39771 29.63542 
1 1 1   11    8    3 o  331.838   9.4462  1265.01   71.786  1220.32  101.740  1309.31  101.304  325.518   13.664  337.259   13.128 -11.74054 18.94867 
1 1 1   11    8    4 o  165.722   6.9857  315.600   26.480  294.590   37.602  336.270   37.295  159.847   10.316  170.890   9.5582 -11.04225 14.06372 
1 1 1   11    8    5 o  455.162   11.746  2381.50  122.456  2262.95  173.304  2499.72  173.055  442.961   17.099  465.728   16.234 -22.76740 23.57742 
1 1 1   11    8    6 o  493.068   12.497  2795.40  141.142  2671.10  199.599  2919.71  199.611  481.137   18.129  503.200   17.330 -22.06268 25.07931 
1 1 1   11    8    7 f  315.362   9.2180  1142.46   66.570  1051.32   94.118  1233.70   94.171  302.105   13.625  327.424   12.569 -25.31894 18.53726 
1 1 1   11    8    8 o  389.599   14.957  1748.43  133.337   0.0000   0.0000  1748.43  133.337  ?   ?   389.599   14.957 0.000000 14.95693 
1 1 1   11    8    9 o  193.695   10.495  432.003   46.428   0.0000   0.0000  432.003   46.428  ?   ?   193.695   10.495 0.000000 10.49503 
1 1 1   11    8   10 o  457.663   16.816  2413.53  176.132   0.0000   0.0000  2413.53  176.132  ?   ?   457.663   16.816 0.000000 16.81636 
1 1 1   11    8   12 o  808.908   27.143  7571.13  502.629   0.0000   0.0000  7571.13  502.629  ?   ?   808.908   27.143 0.000000 27.14343 
1 1 1   11    8   13 o  466.210   17.064  2501.85  182.065   0.0000   0.0000  2501.85  182.065  ?   ?   466.210   17.064 0.000000 17.06395 
1 1 1   11    8   14 o  236.416   11.372  642.851   61.450   0.0000   0.0000  642.851   61.450  ?   ?   236.416   11.372 0.000000 11.37151 
1 1 1   11    8   15 o  305.552   12.899  1073.42   90.150   0.0000   0.0000  1073.42   90.150  ?   ?   305.552   12.899 0.000000 12.89915 
1 1 1   11    8   16 o  234.796   11.383  633.979   61.090   0.0000   0.0000  633.979   61.090  ?   ?   234.796   11.383 0.000000 11.38341 
1 1 1   11    8   17 o  638.609   21.994  4696.27  321.504   0.0000   0.0000  4696.27  321.504  ?   ?   638.609   21.994 0.000000 21.99388 
1 1 1   11    8   18 o  317.543   13.272  1159.31   96.403   0.0000   0.0000  1159.31   96.403  ?   ?   317.543   13.272 0.000000 13.27236 
1 1 1   11    8   19 o  482.309   12.282  2671.30  135.691  2728.16  190.020  2612.14  193.829  487.005   17.047  476.449   17.777 10.55508 24.62960 
1 1 1   11    8   20 o  160.644   6.8909  296.467   25.318  307.346   34.718  284.111   37.001  163.423   9.3056  157.026   10.336 6.397308 13.90804 
1 1 1   11    8   21 o  572.155   13.916  3759.41  182.528  3589.08  255.926  3935.74  260.400  558.123   20.035  584.571   19.458 -26.44891 27.92916 
1 1 1   11    8   22 o  684.169   16.242  5381.40  254.747  5245.03  357.874  5521.48  362.706  674.008   23.196  691.624   22.908 -17.61542 32.60106 
1 1 1   11    8   23 o  364.975   9.7966  1529.92   81.892  1387.62  113.458  1684.68  118.321  347.167   14.287  382.668   13.509 -35.50040 19.66212 
1 1 1   11    8   24 o  921.542   21.481  9809.55  453.812  9944.52  638.769  9671.99  644.849  923.932   30.199  910.813   30.929 13.11890 43.22663 
1 1 1   11    8   25 o  125.972   6.4259  182.524   18.496  190.550   24.714  172.307   27.885  128.563   8.4320  122.066   10.054 6.496910 13.12196 
1 1 1   11    8   26 o  229.036   7.6159  602.853   39.932  640.255   54.180  558.376   59.083  235.820   10.045  220.006   11.757 15.81352 15.46413 
1 1 1   11    8   27 o  758.582   17.936  6662.67  311.915  6656.89  437.483  6668.64  444.839  754.100   25.343  754.508   25.756 -0.4077759 36.13326 
1 1 1   11    8   28 f  425.384   10.996  2084.78  107.137  2075.80  148.144  2094.62  155.126  423.457   15.286  425.192   15.943 -1.734863 22.08703 
1 1 1   11    8   29 o  473.339   12.017  2585.77  130.286  2636.06  180.674  2531.28  188.053  476.466   16.566  466.495   17.616 9.970184 24.18217 
1 1 1   11    8   30 o  246.320   10.548  700.506   59.424  700.506   59.424   0.0000   0.0000  246.320   10.548  ?   ?  0.000000 10.54806 
1 1 1   11    8   31 o  167.798   8.9148  325.059   34.169  325.059   34.169   0.0000   0.0000  167.798   8.9148  ?   ?  0.000000 8.914824 
1 1 1   11    8   32 o  188.240   9.3211  409.428   40.098  409.428   40.098   0.0000   0.0000  188.240   9.3211  ?   ?  0.000000 9.321138 
1 1 1   11    8   33 o  366.107   9.8107  1548.38   82.265  1470.33  112.855  1636.86  120.169  355.369   13.880  374.929   14.006 -19.56006 19.71817 
1 1 1   11    8   34 o   74.108   8.2225   64.065   13.734   64.065   13.734   0.0000   0.0000   74.108   8.2225  ?   ?  0.000000 8.222466 
1 1 1   11    8   35 o  317.809   8.8804  1166.85   64.635  1050.15   88.019  1303.43   95.222  300.204   12.819  334.668   12.433 -34.46350 17.85817 
1 1 1   11    8   36 o   46.665   11.797   26.278   12.625   0.0000   0.0000   26.278   12.625  ?   ?    46.665   11.797 0.000000 11.79725 
1 1 1   11    8   37 o  186.486   10.782  405.109   45.896   0.0000   0.0000  405.109   45.896  ?   ?   186.486   10.782 0.000000 10.78172 
1 1 1   11    8   38 o   43.779   11.635   23.131   11.876   0.0000   0.0000   23.131   11.876  ?   ?    43.779   11.635 0.000000 11.63540 
1 1 1   11    8   39 o   86.038   6.5171   85.870   12.759   96.130   16.718   71.560   19.744   90.778   8.1191   77.468   11.463 13.31068 14.04727 
1 1 1   11    8   40 o  142.876   6.6729  236.391   21.796  217.574   28.297  263.843   34.178  136.457   9.0976  150.040   9.9935 -13.58356 13.51428 
1 1 1   11    8   41 o  207.497   7.3215  500.190   34.772  447.593   45.966  570.552   53.166  194.982   10.320  220.063   10.570 -25.08087 14.77252 
1 1 1   11    8   42 o  118.686   6.8066  164.150   18.442  150.064   24.228  183.553   28.436  112.594   9.4742  124.358   10.060 -11.76409 13.81928 
1 1 1   11    8   43 o   98.872   6.8083  114.393   15.337  116.803   19.889  110.855   24.092   99.230   8.8353   95.689   11.194 3.541290 14.26065 
1 1 1   11    8   44 o   56.596   8.2559   38.491   10.396   46.799   13.672   27.101   16.008   61.924   9.9692   46.292   13.942 15.63143 17.13963 
1 1 1   11    8   45 o   47.555   8.8735   27.715   9.3180   32.003   11.637   20.053   15.556   50.678   10.366   40.727   13.894 9.950966 17.33525 
1 1 1   11    8   46 o   26.891   10.323   6.4983   8.9324   6.4983   8.9324   0.0000   0.0000   26.891   10.323  ?   ?  0.000000 10.32292 
1 1 1   11    8   47 o   34.198   10.998   14.474   9.7855   14.474   9.7855   0.0000   0.0000   34.198   10.998  ?   ?  0.000000 10.99796 
1 1 1   11    8   48 o   76.084   8.9871   71.239   15.373   71.239   15.373   0.0000   0.0000   76.084   8.9871  ?   ?  0.000000 8.987070 
1 1 1   11    8   49 o   32.132   9.9250   13.016   8.0452   20.728   9.7553  -3.3806   14.225   39.906   10.517   25.674   11.546 14.23160 15.61829 
1 1 1   11    8   50 o   47.541   8.5077   28.472   8.9316   27.824   11.011   29.719   15.271   45.898   10.668   45.938   13.565 -0.3961182E-01 17.25788 
1 1 1   11    8   51 o   38.937   11.407   20.470   10.834   20.470   10.834   0.0000   0.0000   38.937   11.407  ?   ?  0.000000 11.40665 
1 1 1   11    9    0 f  655.873   15.758  4947.50  236.937  4933.77  335.678  4961.14  334.485  653.446   22.442  655.291   22.299 -1.845337 31.63639 
1 1 1   11    9    1 o  390.294   10.463  1750.06   93.533  1785.18  132.741  1715.42  131.816  393.753   14.732  385.948   14.927 7.804626 20.97189 
1 1 1   11    9    2 o  590.623   14.404  4011.01  195.028  4052.14  276.191  3970.10  275.434  592.374   20.369  586.307   20.524 6.067444 28.91571 
1 1 1   11    9    3 o  159.104   6.8751  290.912   25.017  260.110   35.457  321.443   35.301  150.160   10.364  167.096   9.2518 -16.93585 13.89274 
1 1 1   11    9    4 o  804.600   18.944  7462.81  349.418  7393.98  494.418  7531.50  493.887  798.083   27.063  805.584   26.781 -7.501038 38.07374 
1 1 1   11    9    5 o  252.758   8.1550  733.819   47.191  702.942   66.948  764.312   66.530  247.084   11.854  257.720   11.288 -10.63564 16.36885 
1 1 1   11    9    6 o  510.979   12.845  3002.45  150.343  2947.40  212.792  3057.31  212.442  505.414   18.396  514.830   18.028 -9.416840 25.75732 
1 1 1   11    9    7 o  292.848   8.8117  985.057   59.089  965.119   83.645  1004.92   83.485  289.545   12.632  295.493   12.352 -5.948608 17.66708 
1 1 1   11    9    9 o  306.318   12.884  1079.89   90.270   0.0000   0.0000  1079.89   90.270  ?   ?   306.318   12.884 0.000000 12.88382 
1 1 1   11    9   11 o  537.593   19.045  3330.74  234.340   0.0000   0.0000  3330.74  234.340  ?   ?   537.593   19.045 0.000000 19.04494 
1 1 1   11    9   12 o  431.274   16.120  2140.62  159.095   0.0000   0.0000  2140.62  159.095  ?   ?   431.274   16.120 0.000000 16.12012 
1 1 1   11    9   13 o  462.326   16.985  2459.70  179.713   0.0000   0.0000  2459.70  179.713  ?   ?   462.326   16.985 0.000000 16.98521 
1 1 1   11    9   14 o  469.360   17.169  2534.52  184.422   0.0000   0.0000  2534.52  184.422  ?   ?   469.360   17.169 0.000000 17.16875 
1 1 1   11    9   15 o  319.536   13.264  1173.89   96.948   0.0000   0.0000  1173.89   96.948  ?   ?   319.536   13.264 0.000000 13.26366 
1 1 1   11    9   16 o  433.206   16.165  2158.15  160.257   0.0000   0.0000  2158.15  160.257  ?   ?   433.206   16.165 0.000000 16.16535 
1 1 1   11    9   17 o  597.127   20.771  4104.94  283.893   0.0000   0.0000  4104.94  283.893  ?   ?   597.127   20.771 0.000000 20.77069 
1 1 1   11    9   18 o  303.857   12.942  1061.60   89.947   0.0000   0.0000  1061.60   89.947  ?   ?   303.857   12.942 0.000000 12.94232 
1 1 1   11    9   19 o  231.613   11.407  617.048   60.381   0.0000   0.0000  617.048   60.381  ?   ?   231.613   11.407 0.000000 11.40717 
1 1 1   11    9   20 f  649.079   22.359  4857.05  332.196   0.0000   0.0000  4857.05  332.196  ?   ?   649.079   22.359 0.000000 22.35869 
1 1 1   11    9   21 o  599.933   14.680  4134.86  201.891  4303.19  283.154  3960.78  287.941  611.069   20.241  586.026   21.469 25.04315 29.50659 
1 1 1   11    9   22 o  424.948   11.014  2074.32  107.206  1943.12  149.149  2214.55  154.201  410.797   15.868  438.650   15.358 -27.85361 22.08292 
1 1 1   11    9   23 o  528.117   13.042  3204.96  157.900  3126.63  220.497  3287.41  226.220  520.637   18.504  533.870   18.512 -13.23309 26.17410 
1 1 1   11    9   24 o  267.347   8.1965  821.050   50.175  790.727   68.645  855.835   73.523  262.083   11.453  272.645   11.791 -10.56204 16.43783 
1 1 1   11    9   25 o  262.909   8.0738  794.223   48.604  748.560   66.286  847.322   71.480  254.919   11.371  271.229   11.522 -16.30978 16.18855 
1 1 1   11    9   26 o  276.361   8.4256  877.994   53.317  947.941   72.727  796.718   78.395  286.870   11.080  262.693   13.059 24.17719 17.12585 
1 1 1   11    9   27 o  584.493   14.233  3942.62  190.713  3941.08  266.096  3944.26  273.474  582.141   19.969  582.140   20.524 0.5493164E-03 28.63577 
1 1 1   11    9   28 o  267.657   8.1804  824.086   50.135  841.312   67.940  803.491   74.289  270.058   10.997  263.692   12.323 6.366730 16.51678 
1 1 1   11    9   29 f  693.109   16.582  5575.40  263.482  5573.32  368.532  5577.58  376.846  688.417   23.386  688.278   23.920 0.1384888 33.45249 
1 1 1   11    9   30 o  254.766   7.9353  747.092   46.289  741.632   62.375  753.784   69.057  253.389   10.763  255.256   11.834 -1.867706 15.99586 
1 1 1   11    9   31 o  195.190   6.9935  438.515   31.243  407.475   41.526  479.003   47.427  187.783   9.6791  203.552   10.196 -15.76964 14.05863 
1 1 1   11    9   32 o  381.511   14.114  1693.09  123.232  1693.09  123.232   0.0000   0.0000  381.511   14.114  ?   ?  0.000000 14.11449 
1 1 1   11    9   33 o  118.955   8.2290  163.805   22.302  163.805   22.302   0.0000   0.0000  118.955   8.2290  ?   ?  0.000000 8.229046 
1 1 1   11    9   34 o  319.477   12.448  1187.06   90.995  1187.06   90.995   0.0000   0.0000  319.477   12.448  ?   ?  0.000000 12.44826 
1 1 1   11    9   35 o  246.025   7.7478  698.332   43.643  637.484   58.557  774.370   65.459  234.288   10.933  258.222   11.084 -23.93416 15.56841 
1 1 1   11    9   36 o  254.201   7.8969  746.121   45.963  689.122   61.699  817.195   68.898  243.420   11.086  265.021   11.367 -21.60164 15.87758 
1 1 1   11    9   37 f  300.204   8.7414  1043.10   60.095  1003.24   81.489  1090.63   88.978  293.085   12.155  305.326   12.740 -12.24100 17.60826 
1 1 1   11    9   38 o   51.560   7.2971   31.279   8.3843   13.929   10.994   55.391   12.961   35.338   11.678   68.702   8.4042 -33.36483 14.38736 
1 1 1   11    9   39 o  222.106   11.668  579.123   59.201   0.0000   0.0000  579.123   59.201  ?   ?   222.106   11.668 0.000000 11.66794 
1 1 1   11    9   40 o   44.239   13.705   23.293   15.326   0.0000   0.0000   23.293   15.326  ?   ?    44.239   13.705 0.000000 13.70453 
1 1 1   11    9   41 o  256.856   8.2356  769.534   48.431  780.736   64.968  755.524   72.658  256.950   11.055  251.580   12.639 5.369873 16.79158 
1 1 1   11    9   42 o  261.145   8.3584  799.146   49.974  822.053   66.974  770.370   75.064  262.648   11.149  252.511   13.011 10.13782 17.13432 
1 1 1   11    9   43 o  100.906   6.7209  119.163   15.458  115.276   19.941  125.015   24.471   98.470   8.9307  101.835   10.639 -3.365227 13.89050 
1 1 1   11    9   44 o   36.802   12.474   15.852   12.536   0.0000   0.0000   15.852   12.536  ?   ?    36.802   12.474 0.000000 12.47410 
1 1 1   11    9   45 o   33.610   9.4214   13.955   7.5494   13.380   9.5479   14.914   12.331   33.435   10.873   35.766   12.365 -2.330986 16.46543 
1 1 1   11    9   46 o   44.965   8.3688   24.862   8.3092   30.911   10.278   13.450   14.117   49.906   9.3267   35.206   13.096 14.69991 16.07771 
1 1 1   11    9   47 o   60.964   7.3310   44.794   10.040   41.741   12.476   50.407   16.915   57.764   9.7692   62.213   12.296 -4.449780 15.70441 
1 1 1   11    9   48 o   53.109   8.1515   34.661   9.6078   22.693   11.812   58.064   16.518   41.589   11.829   67.370   11.080 -25.78123 16.20733 
1 1 1   11    9   49 o   25.835   10.076   6.0402   8.6104   6.0402   8.6104   0.0000   0.0000   25.835   10.076  ?   ?  0.000000 10.07569 
1 1 1   11    9   50 o   15.695   7.2719  -4.5333   6.2159  -4.5333   6.2159   0.0000   0.0000   15.695   7.2719  ?   ?  0.000000 7.271902 
1 1 1   11    9   51 o   26.684   10.205   7.2981   8.7076   7.2981   8.7076   0.0000   0.0000   26.684   10.205  ?   ?  0.000000 10.20503 
1 1 1   11   10    0 o  110.292   6.4877  139.984   16.331  123.643   23.427  155.432   22.778  103.313   10.017  116.077   8.6214 -12.76344 13.21619 
1 1 1   11   10    1 o  237.262   7.8840  646.498   42.822  622.655   60.960  669.726   60.167  232.585   11.468  241.283   10.906 -8.697815 15.82605 
1 1 1   11   10    2 o  658.636   15.825  4989.97  238.939  4874.21  338.435  5105.01  337.388  649.335   22.771  664.693   22.173 -15.35876 31.78270 
1 1 1   11   10    3 o  368.376   10.070  1558.88   84.958  1508.37  120.504  1608.81  119.796  361.913   14.554  373.850   14.003 -11.93686 20.19651 
1 1 1   11   10    4 o  250.707   8.0948  721.893   46.462  672.043   65.947  771.026   65.471  241.591   11.944  258.890   11.057 -17.29869 16.27647 
1 1 1   11   10    5 o  443.762   11.520  2263.13  117.092  2131.14  165.879  2394.22  165.311  429.965   16.862  455.917   15.841 -25.95154 23.13537 
1 1 1   11   10    6 o  510.149   12.830  2992.09  149.924  2897.43  212.307  3086.26  211.743  501.187   18.510  517.390   17.879 -16.20276 25.73505 
1 1 1   11   10    7 o  530.030   13.208  3228.07  160.491  3191.77  227.202  3264.22  226.736  526.033   18.871  532.021   18.619 -5.987610 26.51048 
1 1 1   11   10    8 f  676.645   16.233  5266.82  251.802  5083.42  356.263  5449.89  355.943  663.060   23.475  686.779   22.639 -23.71832 32.61283 
1 1 1   11   10   10 o  541.235   19.135  3376.02  237.042   0.0000   0.0000  3376.02  237.042  ?   ?   541.235   19.135 0.000000 19.13477 
1 1 1   11   10   11 o  270.698   12.076  842.862   74.751   0.0000   0.0000  842.862   74.751  ?   ?   270.698   12.076 0.000000 12.07618 
1 1 1   11   10   12 o  330.730   13.497  1257.97  102.115   0.0000   0.0000  1257.97  102.115  ?   ?   330.730   13.497 0.000000 13.49670 
1 1 1   11   10   13 o  860.615   28.661  8557.25  564.672   0.0000   0.0000  8557.25  564.672  ?   ?   860.615   28.661 0.000000 28.66123 
1 1 1   11   10   14 f  1503.34   49.104 26412.99  1690.00   0.0000   0.0000 26412.99  1690.00  ?   ?   1503.34   49.104 0.000000 49.10364 
1 1 1   11   10   15 o  222.402   11.204  568.913   56.938   0.0000   0.0000  568.913   56.938  ?   ?   222.402   11.204 0.000000 11.20384 
1 1 1   11   10   16 o  329.509   13.553  1248.31  102.160   0.0000   0.0000  1248.31  102.160  ?   ?   329.509   13.553 0.000000 13.55322 
1 1 1   11   10   17 o  690.050   23.515  5487.56  371.435   0.0000   0.0000  5487.56  371.435  ?   ?   690.050   23.515 0.000000 23.51463 
1 1 1   11   10   18 o  531.240   18.907  3248.43  229.887   0.0000   0.0000  3248.43  229.887  ?   ?   531.240   18.907 0.000000 18.90680 
1 1 1   11   10   19 o  848.624   28.339  8323.09  550.543   0.0000   0.0000  8323.09  550.543  ?   ?   848.624   28.339 0.000000 28.33913 
1 1 1   11   10   20 o  406.314   15.544  1899.63  144.521   0.0000   0.0000  1899.63  144.521  ?   ?   406.314   15.544 0.000000 15.54440 
1 1 1   11   10   21 o  213.167   11.129  523.003   54.197   0.0000   0.0000  523.003   54.197  ?   ?   213.167   11.129 0.000000 11.12907 
1 1 1   11   10   22 o  826.466   27.797  7919.69  525.906   0.0000   0.0000  7919.69  525.906  ?   ?   826.466   27.797 0.000000 27.79729 
1 1 1   11   10   23 o  228.497   7.7304  599.729   40.435  603.006   55.022  595.883   59.621  228.915   10.513  227.471   11.470 1.444122 15.55936 
1 1 1   11   10   24 o  302.428   8.8428  1050.96   61.241  1036.65   83.910  1067.27   89.586  300.022   12.226  304.351   12.869 -4.329041 17.75046 
1 1 1   11   10   25 o  485.120   12.108  2707.61  134.649  2557.73  187.040  2868.84  193.996  470.263   17.380  498.170   17.012 -27.90726 24.31998 
1 1 1   11   10   26 o  307.486   8.9286  1087.29   62.871  1116.93   86.009  1053.27   92.132  311.234   12.078  302.022   13.340 9.212585 17.99492 
1 1 1   11   10   27 o  240.575   7.7241  665.505   42.543  644.652   57.400  690.925   63.374  236.435   10.617  244.690   11.329 -8.254959 15.52614 
1 1 1   11   10   28 o  150.922   6.5341  262.036   22.553  260.772   29.734  263.749   34.607  150.348   8.6637  151.041   10.052 -0.6923065 13.27024 
1 1 1   11   10   29 o  122.233   6.2677  172.029   17.504  169.757   22.911  175.214   27.129  121.216   8.2950  122.983   9.7010 -1.766998 12.76391 
1 1 1   11   10   30 o  152.183   6.5550  266.568   22.815  268.762   30.026  263.570   35.093  152.580   8.6194  150.877   10.206 1.702866 13.35878 
1 1 1   11   10   31 o  194.499   7.0274  435.520   31.282  420.344   41.489  455.513   47.621  190.725   9.5192  198.392   10.508 -7.666840 14.17880 
1 1 1   11   10   32 o  374.263   10.020  1618.17   85.896  1566.49  117.535  1677.41  125.840  366.872   14.001  379.452   14.493 -12.57986 20.15122 
1 1 1   11   10   33 o  187.269   9.2784  405.721   39.708  405.721   39.708   0.0000   0.0000  187.269   9.2784  ?   ?  0.000000 9.278384 
1 1 1   11   10   34 f  103.808   8.0398  124.955   18.984  124.955   18.984   0.0000   0.0000  103.808   8.0398  ?   ?  0.000000 8.039786 
1 1 1   11   10   36 o  146.424   6.5260  247.355   21.851  234.335   28.440  266.115   34.138  142.134   8.7710  151.264   9.8991 -9.129868 13.22586 
1 1 1   11   10   37 o  205.404   7.1943  487.245   33.824  436.896   44.739  554.415   51.675  193.773   10.106  218.266   10.357 -24.49274 14.47097 
1 1 1   11   10   38 o  132.967   6.5568  204.345   19.925  180.696   25.407  242.126   32.113  124.557   8.9577  144.073   9.7809 -19.51569 13.26297 
1 1 1   11   10   39 o  272.214   11.403  869.250   71.002  869.250   71.002   0.0000   0.0000  272.214   11.403  ?   ?  0.000000 11.40307 
1 1 1   11   10   40 o  193.957   11.401  444.259   50.471   0.0000   0.0000  444.259   50.471  ?   ?   193.957   11.401 0.000000 11.40132 
1 1 1   11   10   41 o  163.772   11.014  318.518   41.109   0.0000   0.0000  318.518   41.109  ?   ?   163.772   11.014 0.000000 11.01370 
1 1 1   11   10   43 o  107.276   8.6231  136.544   21.028  136.544   21.028   0.0000   0.0000  107.276   8.6231  ?   ?  0.000000 8.623121 
1 1 1   11   10   44 o   64.054   7.3744   48.799   10.631   52.878   13.282   41.525   17.736   66.156   8.9902   56.703   13.781 9.453323 16.45418 
1 1 1   11   10   45 o   84.735   6.6941   84.819   12.898   70.841   16.321  108.069   21.049   76.217   9.5500   94.150   9.9003 -17.93264 13.75569 
1 1 1   11   10   46 o   26.360   9.2779   7.6301   6.9602   3.8772   8.4165   15.749   12.379   24.305   9.8039   36.115   12.393 -11.81024 15.80181 
1 1 1   11   10   47 o   39.518   9.2181   19.707   8.1972   22.243   10.062   14.702   14.135   41.605   10.539   35.720   13.137 5.885075 16.84241 
1 1 1   11   10   48 o   62.032   13.416   51.895   18.523   0.0000   0.0000   51.895   18.523  ?   ?    62.032   13.416 0.000000 13.41640 
1 1 1   11   10   49 o   54.031   7.8671   36.029   9.4585   31.354   11.839   44.276   15.726   48.849   10.854   57.329   12.332 -8.479168 16.42852 
1 1 1   11   10   50 o   52.157   10.330   35.602   11.915   35.602   11.915   0.0000   0.0000   52.157   10.330  ?   ?  0.000000 10.33033 
1 1 1   11   11    0 o  789.687   18.597  7175.57  336.659  7007.30  477.056  7342.51  475.165  778.316   26.777  796.930   26.044 -18.61420 37.35371 
1 1 1   11   11    1 o  1105.59   25.481 14119.70  645.814 14073.30  914.141 14165.94  912.500  1098.83   36.340  1102.54   36.152 -3.708862 51.25940 
1 1 1   11   11    2 o  740.231   17.562  6305.11  298.018  6038.18  422.167  6570.27  420.758  722.393   25.533  753.896   24.378 -31.50281 35.30138 
1 1 1   11   11    3 o  497.315   12.542  2842.50  142.868  2795.05  202.569  2889.46  201.526  492.445   17.974  500.762   17.582 -8.316925 25.14362 
1 1 1   11   11    4 o  436.081   11.342  2184.95  113.294  2136.11  160.627  2233.29  159.818  430.626   16.301  440.384   15.856 -9.758240 22.74063 
1 1 1   11   11    5 o  887.408   20.707  9078.12  421.244  9076.00  596.117  9080.25  595.343  884.262   29.448  884.487   29.402 -0.2244263 41.61353 
1 1 1   11   11    6 o  1053.55   24.368 12821.55  588.540 12506.79  832.699 13135.73  831.945  1035.68   35.123  1061.88   34.221 -26.20410 49.03753 
1 1 1   11   11    7 o  432.023   11.313  2144.26  111.949  2012.20  158.594  2275.42  158.048  417.938   16.586  444.606   15.530 -26.66763 22.72184 
1 1 1   11   11    8 o  861.126   28.709  8592.38  565.952  8592.38  565.952   0.0000   0.0000  861.126   28.709  ?   ?  0.000000 28.70921 
1 1 1   11   11    9 o  782.634   26.251  7082.32  470.306   0.0000   0.0000  7082.32  470.306  ?   ?   782.634   26.251 0.000000 26.25051 
1 1 1   11   11   10 o  565.792   19.798  3688.39  256.390   0.0000   0.0000  3688.39  256.390  ?   ?   565.792   19.798 0.000000 19.79770 
1 1 1   11   11   11 o  510.372   18.247  2998.66  213.146   0.0000   0.0000  2998.66  213.146  ?   ?   510.372   18.247 0.000000 18.24698 
1 1 1   11   11   12 o  681.586   23.232  5355.35  362.475   0.0000   0.0000  5355.35  362.475  ?   ?   681.586   23.232 0.000000 23.23238 
1 1 1   11   11   13 o  232.854   11.319  623.586   60.239   0.0000   0.0000  623.586   60.239  ?   ?   232.854   11.319 0.000000 11.31868 
1 1 1   11   11   14 o  337.108   13.681  1306.56  105.510   0.0000   0.0000  1306.56  105.510  ?   ?   337.108   13.681 0.000000 13.68136 
1 1 1   11   11   15 o  335.879   13.696  1297.07  105.232   0.0000   0.0000  1297.07  105.232  ?   ?   335.879   13.696 0.000000 13.69557 
1 1 1   11   11   16 o  378.387   14.800  1646.41  128.128   0.0000   0.0000  1646.41  128.128  ?   ?   378.387   14.800 0.000000 14.79956 
1 1 1   11   11   17 o  599.851   20.909  4144.10  287.082   0.0000   0.0000  4144.10  287.082  ?   ?   599.851   20.909 0.000000 20.90872 
1 1 1   11   11   18 o  912.621   30.320  9634.37  633.454   0.0000   0.0000  9634.37  633.454  ?   ?   912.621   30.320 0.000000 30.32000 
1 1 1   11   11   19 o  791.921   26.629  7245.69  482.736   0.0000   0.0000  7245.69  482.736  ?   ?   791.921   26.629 0.000000 26.62853 
1 1 1   11   11   20 f  343.355   13.939  1356.41  109.487   0.0000   0.0000  1356.41  109.487  ?   ?   343.355   13.939 0.000000 13.93878 
1 1 1   11   11   21 o   87.796   9.8864   89.578   19.553   0.0000   0.0000   89.578   19.553  ?   ?    87.796   9.8864 0.000000 9.886380 
1 1 1   11   11   22 o  296.989   12.902  1015.45   87.633   0.0000   0.0000  1015.45   87.633  ?   ?   296.989   12.902 0.000000 12.90226 
1 1 1   11   11   23 o  392.504   15.289  1776.29  137.303   0.0000   0.0000  1776.29  137.303  ?   ?   392.504   15.289 0.000000 15.28857 
1 1 1   11   11   24 o  329.821   13.747  1254.51  103.712   0.0000   0.0000  1254.51  103.712  ?   ?   329.821   13.747 0.000000 13.74682 
1 1 1   11   11   25 o  419.040   10.952  2020.87  105.121  1977.90  145.112  2068.32  152.490  413.757   15.325  423.027   15.752 -9.270569 21.97703 
1 1 1   11   11   26 o   37.615   7.5148   16.826   6.2531   19.655   8.4589   13.416   9.2852   40.547   9.2989   34.282   10.675 6.264236 14.15688 
1 1 1   11   11   27 o  286.836   8.5901  946.613   56.421  967.222   76.495  922.025   83.555  289.507   11.549  282.406   12.941 7.101379 17.34475 
1 1 1   11   11   28 o  174.285   6.7996  349.424   27.115  332.130   35.797  372.701   41.531  169.648   9.2394  179.624   10.127 -9.975830 13.70831 
1 1 1   11   11   29 o   48.015   6.7027   26.995   7.1770   14.264   9.1530   47.317   11.564   35.036   10.540   63.635   8.1113 -28.59935 13.30001 
1 1 1   11   11   30 o  348.825   9.5684  1403.10   76.443  1378.41  104.222  1431.84  112.460  344.807   13.210  351.193   13.997 -6.385681 19.24576 
1 1 1   11   11   31 o  268.295   8.2027  829.543   50.391  829.624   67.782  829.442   75.346  267.719   11.068  267.378   12.325 0.3411560 16.56560 
1 1 1   11   11   32 o  236.736   10.348  648.802   56.022  648.802   56.022   0.0000   0.0000  236.736   10.348  ?   ?  0.000000 10.34765 
1 1 1   11   11   33 f  369.409   9.9977  1578.39   84.588  1558.91  115.507  1600.92  124.218  365.631   13.805  370.126   14.669 -4.494537 20.14358 
1 1 1   11   11   34 o  234.645   11.754  640.618   63.027   0.0000   0.0000  640.618   63.027  ?   ?   234.645   11.754 0.000000 11.75446 
1 1 1   11   11   35 o  273.166   11.263  867.603   70.377  867.603   70.377   0.0000   0.0000  273.166   11.263  ?   ?  0.000000 11.26252 
1 1 1   11   11   36 o  129.302   8.3698  193.937   24.676  193.937   24.676   0.0000   0.0000  129.302   8.3698  ?   ?  0.000000 8.369751 
1 1 1   11   11   37 o  240.385   10.525  672.888   57.857  672.888   57.857   0.0000   0.0000  240.385   10.525  ?   ?  0.000000 10.52459 
1 1 1   11   11   38 o   82.493   6.6294   79.009   12.431   62.180   15.123  114.073   21.830   72.619   9.2974   98.596   9.7871 -25.97646 13.49922 
1 1 1   11   11   39 o   65.464   7.9827   50.391   11.732   41.499   15.030   64.259   18.771   58.497   11.618   73.172   11.575 -14.67464 16.39954 
1 1 1   11   11   40 o   78.014   7.0316   71.088   12.441   66.902   15.512   78.635   20.827   75.161   9.1941   80.882   11.561 -5.720421 14.77114 
1 1 1   11   11   41 o  150.854   6.8684  264.858   23.690  247.879   30.434  290.966   37.740  145.056   9.1994  156.539   10.579 -11.48242 14.01929 
1 1 1   11   11   42 o  122.539   11.005  180.493   30.585   0.0000   0.0000  180.493   30.585  ?   ?   122.539   11.005 0.000000 11.00492 
1 1 1   11   11   43 o   32.898   12.540   10.020   13.120   0.0000   0.0000   10.020   13.120  ?   ?    32.898   12.540 0.000000 12.54008 
1 1 1   11   11   44 o   28.586   11.659   4.8522   12.057   0.0000   0.0000   4.8522   12.057  ?   ?    28.586   11.659 0.000000 11.65948 
1 1 1   11   11   45 o   60.397   7.5376   43.785   10.210   44.859   12.529   41.663   17.615   60.446   9.3426   56.253   13.772 4.192867 16.64179 
1 1 1   11   11   46 o   43.727   8.3755   23.626   8.0901   22.116   9.6401   27.223   14.877   41.707   10.175   45.382   13.386 -3.675205 16.81392 
1 1 1   11   11   47 o   73.683   6.9966   65.040   11.677   58.539   14.559   76.762   19.549   68.645   9.5064   77.588   11.325 -8.942245 14.78594 
1 1 1   11   11   48 o   42.360   8.7927   22.593   8.2587   19.592   9.9546   29.221   14.792   38.814   10.796   46.349   13.255 -7.534847 17.09534 
1 1 1   11   11   49 o   27.058   10.012   7.9267   8.2310   7.9267   8.2310   0.0000   0.0000   27.058   10.012  ?   ?  0.000000 10.01203 
1 1 1   11   11   50 o   30.827   10.424   11.897   8.7540   11.897   8.7540   0.0000   0.0000   30.827   10.424  ?   ?  0.000000 10.42430 
1 1 1   11   12    0 o  859.769   20.054  8506.97  395.267  8543.48  560.287  8470.81  557.704  859.406   28.478  855.742   28.469 3.664185 40.26756 
1 1 1   11   12    1 o  506.567   12.697  2948.20  147.330  2964.29  209.425  2932.45  207.303  507.348   18.035  504.624   17.949 2.724182 25.44427 
1 1 1   11   12    2 o  578.360   14.145  3842.66  187.542  3844.53  266.060  3840.82  264.397  577.498   20.128  577.238   20.011 0.2603149 28.38217 
1 1 1   11   12    3 o  837.746   19.618  8080.01  376.761  8046.50  533.590  8113.33  532.054  833.660   27.960  837.177   27.761 -3.517456 39.40105 
1 1 1   11   12    4 o  573.762   14.056  3782.10  184.884  3832.34  262.011  3732.27  260.922  576.564   19.853  568.948   20.036 7.616577 28.20614 
1 1 1   11   12    5 o  417.145   10.980  1998.72  104.904  2013.14  148.796  1984.46  147.921  418.211   15.547  415.215   15.568 2.995941 22.00163 
1 1 1   11   12    6 o  618.167   14.983  4391.28  212.330  4310.90  300.732  4471.17  299.830  611.287   21.494  622.644   21.036 -11.35693 30.07470 
1 1 1   11   12    7 o  567.733   19.861  3714.97  258.098  3714.97  258.098   0.0000   0.0000  567.733   19.861  ?   ?  0.000000 19.86145 
1 1 1   11   12    8 f  539.715   13.396  3345.08  165.750  3396.89  234.810  3293.63  234.003  543.054   18.890  534.695   19.121 8.359619 26.87865 
1 1 1   11   12    9 o  466.768   11.987  2502.43  128.156  2421.32  181.485  2583.10  180.996  458.623   17.293  473.787   16.690 -15.16364 24.03349 
1 1 1   11   12   10 o  461.928   16.841  2455.29  178.038   0.0000   0.0000  2455.29  178.038  ?   ?   461.928   16.841 0.000000 16.84097 
1 1 1   11   12   11 o  666.492   22.737  5119.66  346.895   0.0000   0.0000  5119.66  346.895  ?   ?   666.492   22.737 0.000000 22.73738 
1 1 1   11   12   12 o  198.940   10.601  455.334   48.171   0.0000   0.0000  455.334   48.171  ?   ?   198.940   10.601 0.000000 10.60060 
1 1 1   11   12   13 o   68.595   9.6049   55.021   14.690   0.0000   0.0000   55.021   14.690  ?   ?    68.595   9.6049 0.000000 9.604891 
1 1 1   11   12   14 o  862.487   28.709  8589.56  566.841   0.0000   0.0000  8589.56  566.841  ?   ?   862.487   28.709 0.000000 28.70878 
1 1 1   11   12   15 o  238.644   11.496  654.972   62.710   0.0000   0.0000  654.972   62.710  ?   ?   238.644   11.496 0.000000 11.49647 
1 1 1   11   12   16 o  195.498   10.682  439.796   47.693   0.0000   0.0000  439.796   47.693  ?   ?   195.498   10.682 0.000000 10.68236 
1 1 1   11   12   17 o  472.820   12.187  2567.53  131.988  2717.37  185.811  2414.92  187.517  486.019   16.702  458.013   17.894 28.00574 24.47732 
1 1 1   11   12   18 o  818.273   19.259  7701.90  361.268  7789.09  509.348  7613.63  512.486  821.040   27.099  811.612   27.585 9.428040 38.66835 
1 1 1   11   12   19 o  251.145   8.1945  724.255   47.116  686.514   65.381  765.030   67.958  244.274   11.710  257.909   11.523 -13.63521 16.42851 
1 1 1   11   12   20 o  544.943   19.389  3423.72  241.831   0.0000   0.0000  3423.72  241.831  ?   ?   544.943   19.389 0.000000 19.38894 
1 1 1   11   12   21 f  505.803   18.289  2950.25  211.715   0.0000   0.0000  2950.25  211.715  ?   ?   505.803   18.289 0.000000 18.28887 
1 1 1   11   12   22 o  321.120   13.470  1187.75   98.938   0.0000   0.0000  1187.75   98.938  ?   ?   321.120   13.470 0.000000 13.46982 
1 1 1   11   12   23 f  819.006   27.738  7824.52  520.045   0.0000   0.0000  7824.52  520.045  ?   ?   819.006   27.738 0.000000 27.73843 
1 1 1   11   12   24 o  381.616   15.043  1681.69  131.342   0.0000   0.0000  1681.69  131.342  ?   ?   381.616   15.043 0.000000 15.04286 
1 1 1   11   12   25 o  138.979   10.152  223.278   32.122   0.0000   0.0000  223.278   32.122  ?   ?   138.979   10.152 0.000000 10.15232 
1 1 1   11   12   26 o  440.321   16.692  2248.16  168.191   0.0000   0.0000  2248.16  168.191  ?   ?   440.321   16.692 0.000000 16.69248 
1 1 1   11   12   27 o  217.742   7.6140  545.443   37.948  591.028   50.620  486.955   57.339  226.408   9.7759  205.104   12.251 21.30344 15.67307 
1 1 1   11   12   28 o  182.680   7.0126  383.985   29.313  392.957   38.655  371.843   44.967  184.558   9.1651  179.260   10.995 5.297974 14.31415 
1 1 1   11   12   29 o  428.031   11.244  2115.80  110.237  2178.60  151.389  2044.93  160.836  432.981   15.276  418.877   16.783 14.10367 22.69434 
1 1 1   11   12   30 o   56.939   6.4823   37.736   8.3108   42.578   10.542   29.786   13.508   60.338   7.8041   49.771   11.983 10.56735 14.30050 
1 1 1   11   12   31 o  110.526   8.0739  141.406   20.316  141.406   20.316   0.0000   0.0000  110.526   8.0739  ?   ?  0.000000 8.073854 
1 1 1   11   12   32 o  207.017   7.3140  493.923   34.656  501.668   45.865  483.618   52.906  208.220   9.6348  204.058   11.355 4.162537 14.89148 
1 1 1   11   12   33 o  127.921   10.161  190.422   29.554   0.0000   0.0000  190.422   29.554  ?   ?   127.921   10.161 0.000000 10.16131 
1 1 1   11   12   34 o  108.272   6.1926  135.295   15.306  119.558   19.608  159.847   24.490  101.432   8.5108  117.272   9.1829 -15.83925 12.52038 
1 1 1   11   12   35 o  319.928   9.1599  1184.50   67.111  1182.54   90.709  1186.87   99.753  318.381   12.452  318.381   13.699 0.1220703E-03 18.51286 
1 1 1   11   12   36 o  162.073   6.7516  303.240   25.030  294.813   32.562  315.413   39.134  159.372   8.9484  164.502   10.431 -5.129944 13.74329 
1 1 1   11   12   37 o  180.352   9.2186  377.995   37.988  377.995   37.988   0.0000   0.0000  180.352   9.2186  ?   ?  0.000000 9.218611 
1 1 1   11   12   38 o  158.733   8.8565  293.303   32.100  293.303   32.100   0.0000   0.0000  158.733   8.8565  ?   ?  0.000000 8.856477 
1 1 1   11   12   39 o  111.004   8.7562  144.194   22.102  144.194   22.102   0.0000   0.0000  111.004   8.7562  ?   ?  0.000000 8.756182 
1 1 1   11   12   40 o   86.277   6.8401   86.816   13.418   98.578   16.755   65.784   22.405   91.679   8.0539   72.991   13.897 18.68767 16.06252 
1 1 1   11   12   41 o   37.571   10.489   17.218   9.3775   17.218   9.3775   0.0000   0.0000   37.571   10.489  ?   ?  0.000000 10.48882 
1 1 1   11   12   42 o   44.468   8.4648   23.978   8.3139   17.129   10.048   38.847   14.805   37.439   10.990   55.820   11.931 -18.38149 16.22120 
1 1 1   11   12   43 o   19.856   8.1151   1.8596   5.8554   5.0290   6.8606  -6.6422   11.236   23.928   9.0804   21.886   10.007 2.041994 13.51270 
1 1 1   11   12   44 f   45.828   13.650   27.008   15.408   0.0000   0.0000   27.008   15.408  ?   ?    45.828   13.650 0.000000 13.64959 
1 1 1   11   12   45 o   73.493   12.698   69.357   20.621   0.0000   0.0000   69.357   20.621  ?   ?    73.493   12.698 0.000000 12.69840 
1 1 1   11   12   46 o   44.896   8.4625   24.951   8.3903   19.580   10.038   37.405   15.285   39.085   10.830   53.239   12.701 -14.15400 16.69160 
1 1 1   11   12   47 o   22.055   8.5385   4.1297   6.1483   8.2878   7.1325  -7.8955   12.129   27.005   9.4002   21.995   10.180 5.010000 13.85592 
1 1 1   11   12   48 o   31.099   9.2883   12.174   7.1272   5.9409   8.3743   28.552   13.574   25.604   9.9505   45.974   12.537 -20.36969 16.00577 
1 1 1   11   12   49 o   64.867   9.1665   53.107   13.252   53.107   13.252   0.0000   0.0000   64.867   9.1665  ?   ?  0.000000 9.166526 
1 1 1   11   13    0 o  814.698   27.226  7667.52  507.774  7667.52  507.774   0.0000   0.0000  814.698   27.226  ?   ?  0.000000 27.22611 
1 1 1   11   13    1 o  664.735   15.978  5077.12  243.482  4793.71  345.644  5356.28  343.041  644.602   23.429  681.682   21.980 -37.08008 32.12584 
1 1 1   11   13    2 o  925.058   21.501  9853.03  455.968  9712.48  646.064  9992.52  643.615  915.758   30.819  929.052   30.260 -13.29364 43.19088 
1 1 1   11   13    3 o  706.243   16.787  5733.29  271.787  5819.29  385.306  5648.13  383.431  710.138   23.701  699.557   23.944 10.58136 33.69109 
1 1 1   11   13    4 o  390.066   10.476  1747.19   93.595  1735.68  133.060  1758.46  131.677  388.408   14.972  390.976   14.718 -2.567902 20.99435 
1 1 1   11   13    5 o  154.566   6.8414  274.506   24.182  284.851   34.586  264.612   33.822  157.275   9.6390  151.551   9.7876 5.723633 13.73707 
1 1 1   11   13    6 o  558.443   19.569  3592.47  250.140  3592.47  250.140   0.0000   0.0000  558.443   19.569  ?   ?  0.000000 19.56937 
1 1 1   11   13    7 o  570.979   14.005  3743.89  183.318  3807.87  259.758  3680.41  258.746  574.973   19.736  565.219   20.001 9.753357 28.09884 
1 1 1   11   13    8 o  237.430   7.9426  647.258   43.171  614.904   61.423  678.842   60.688  231.182   11.627  242.983   10.923 -11.80087 15.95321 
1 1 1   11   13    9 f  550.661   19.311  3491.19  243.396   0.0000   0.0000  3491.19  243.396  ?   ?   550.661   19.311 0.000000 19.31090 
1 1 1   11   13   10 o  461.294   11.885  2443.54  125.581  2387.68  177.913  2499.00  177.285  455.542   17.067  466.100   16.618 -10.55826 23.82100 
1 1 1   11   13   11 o  613.731   21.175  4337.95  297.470   0.0000   0.0000  4337.95  297.470  ?   ?   613.731   21.175 0.000000 21.17469 
1 1 1   11   13   12 o  357.247   14.092  1467.41  115.180   0.0000   0.0000  1467.41  115.180  ?   ?   357.247   14.092 0.000000 14.09169 
1 1 1   11   13   13 o  371.885   14.497  1590.21  123.357   0.0000   0.0000  1590.21  123.357  ?   ?   371.885   14.497 0.000000 14.49732 
1 1 1   11   13   14 o   73.707   9.7876   63.412   16.130   0.0000   0.0000   63.412   16.130  ?   ?    73.707   9.7876 0.000000 9.787587 
1 1 1   11   13   15 o  840.301   28.054  8155.81  539.665   0.0000   0.0000  8155.81  539.665  ?   ?   840.301   28.054 0.000000 28.05432 
1 1 1   11   13   16 o  393.686   10.683  1779.62   96.325  1728.61  135.983  1831.00  136.467  387.635   15.333  399.003   14.946 -11.36823 21.41198 
1 1 1   11   13   17 o  266.024   8.5097  812.557   51.829  839.706   72.937  784.865   73.663  270.227   11.802  261.195   12.337 9.031158 17.07337 
1 1 1   11   13   18 o  382.756   10.473  1682.44   91.808  1756.10  128.898  1606.59  130.796  390.725   14.415  373.612   15.304 17.11316 21.02374 
1 1 1   11   13   19 o  433.832   11.404  2162.15  113.315  2184.23  158.773  2139.24  161.771  435.581   15.927  431.009   16.402 4.572327 22.86305 
1 1 1   11   13   20 o  421.277   11.118  2039.13  107.281  1953.01  149.911  2129.53  153.593  411.757   15.912  430.028   15.606 -18.27130 22.28741 
1 1 1   11   13   21 o  179.135   7.2417  368.733   29.677  384.434   40.662  350.835   43.413  182.736   9.7418  174.442   10.911 8.294739 14.62692 
1 1 1   11   13   22 o  439.178   11.504  2218.24  115.718  2260.31  161.382  2173.72  166.015  442.650   15.930  433.936   16.720 8.714264 23.09350 
1 1 1   11   13   23 o   90.732   9.7850   95.673   20.031   0.0000   0.0000   95.673   20.031  ?   ?    90.732   9.7850 0.000000 9.785024 
1 1 1   11   13   24 o  235.316   11.660  638.793   62.706   0.0000   0.0000  638.793   62.706  ?   ?   235.316   11.660 0.000000 11.66040 
1 1 1   11   13   25 o  346.945   14.213  1391.68  112.804   0.0000   0.0000  1391.68  112.804  ?   ?   346.945   14.213 0.000000 14.21298 
1 1 1   11   13   26 o  316.904   13.528  1161.66   98.051   0.0000   0.0000  1161.66   98.051  ?   ?   316.904   13.528 0.000000 13.52780 
1 1 1   11   13   27 o  264.575   12.395  809.768   74.971   0.0000   0.0000  809.768   74.971  ?   ?   264.575   12.395 0.000000 12.39523 
1 1 1   11   13   28 o  392.162   15.519  1787.39  139.239   0.0000   0.0000  1787.39  139.239  ?   ?   392.162   15.519 0.000000 15.51869 
1 1 1   11   13   29 o  154.040   6.6189  273.172   23.319  260.997   30.287  290.896   36.542  150.302   8.8289  158.521   10.108 -8.218582 13.42108 
1 1 1   11   13   30 o  124.941   8.2470  180.516   23.489  180.516   23.489   0.0000   0.0000  124.941   8.2470  ?   ?  0.000000 8.246954 
1 1 1   11   13   31 o  287.441   8.5905  953.177   56.543  953.338   75.713  952.974   85.020  286.724   11.542  286.229   12.991 0.4948425 17.37804 
1 1 1   11   13   32 o  338.642   14.259  1339.17  110.450   0.0000   0.0000  1339.17  110.450  ?   ?   338.642   14.259 0.000000 14.25937 
1 1 1   11   13   33 o   92.871   6.2178   99.654   13.161  105.285   16.712   90.455   21.358   95.273   7.7176   87.716   10.853 7.557533 13.31698 
1 1 1   11   13   34 o  209.444   7.3076  506.087   35.033  482.461   46.064  538.500   53.955  203.941   9.8821  215.195   10.973 -11.25371 14.76718 
1 1 1   11   13   35 o  165.590   8.8935  317.950   33.636  317.950   33.636   0.0000   0.0000  165.590   8.8935  ?   ?  0.000000 8.893477 
1 1 1   11   13   36 o  125.902   6.4962  183.135   18.686  192.059   23.928  169.188   29.916  128.655   8.1550  120.105   10.987 8.549896 13.68259 
1 1 1   11   13   37 o  125.896   6.4840  183.242   18.650  171.471   23.634  202.669   30.364  121.385   8.5480  131.633   10.140 -10.24811 13.26247 
1 1 1   11   13   38 o  145.678   6.9520  245.820   23.150  259.596   30.025  225.625   36.352  149.247   8.8150  138.264   11.575 10.98279 14.54937 
1 1 1   11   13   39 o  109.692   6.6393  139.708   16.617  134.052   20.824  149.624   27.572  106.985   8.5622  112.373   10.837 -5.387978 13.81163 
1 1 1   11   13   40 o  129.662   8.6343  197.366   25.519  197.366   25.519   0.0000   0.0000  129.662   8.6343  ?   ?  0.000000 8.634263 
1 1 1   11   13   41 o   53.839   9.2896   35.046   11.051   35.046   11.051   0.0000   0.0000   53.839   9.2896  ?   ?  0.000000 9.289644 
1 1 1   11   13   42 o  112.481   6.6234  148.016   17.003  139.428   21.242  163.333   28.368  108.399   8.6188  116.312   10.761 -7.912498 13.78733 
1 1 1   11   13   43 o   52.829   7.4984   33.424   8.8264   27.769   10.703   45.448   15.606   47.269   10.178   60.194   11.731 -12.92516 15.53090 
1 1 1   11   13   44 o   31.453   10.617   11.511   9.0812   11.511   9.0812   0.0000   0.0000   31.453   10.617  ?   ?  0.000000 10.61736 
1 1 1   11   13   45 o  101.692   6.6204  122.364   15.350  106.005   19.101  152.189   25.791   93.365   9.0371  111.144   10.237 -17.77926 13.65551 
1 1 1   11   13   46 o   24.390   10.542   0.3846   10.793   0.0000   0.0000   0.3846   10.793  ?   ?    24.390   10.542 0.000000 10.54172 
1 1 1   11   13   47 o   50.537   13.763   34.917   16.372   0.0000   0.0000   34.917   16.372  ?   ?    50.537   13.763 0.000000 13.76310 
1 1 1   11   14    0 o  215.708   10.955  535.262   53.994  535.262   53.994   0.0000   0.0000  215.708   10.955  ?   ?  0.000000 10.95472 
1 1 1   11   14    1 o  461.448   16.873  2450.02  178.193  2450.02  178.193   0.0000   0.0000  461.448   16.873  ?   ?  0.000000 16.87331 
1 1 1   11   14    2 o  904.414   21.150  9412.87  438.508  8742.32  621.577 10077.27  618.722  869.030   31.251  933.744   28.940 -64.71362 42.59283 
1 1 1   11   14    3 o  485.883   12.322  2711.46  137.142  2602.52  195.173  2817.71  192.745  475.476   17.938  494.874   17.015 -19.39746 24.72416 
1 1 1   11   14    4 o  263.266   8.2804  795.712   49.912  770.003   71.471  820.187   69.733  258.734   12.083  267.098   11.415 -8.364075 16.62223 
1 1 1   11   14    5 o  417.598   11.024  2002.45  105.447  1868.48  149.878  2133.76  148.382  402.943   16.259  430.758   15.049 -27.81500 22.15460 
1 1 1   11   14    7 o   45.958   7.0161   24.777   7.1581   21.331   10.261   28.042   9.9901   42.296   10.604   48.633   9.2994 -6.337227 14.10408 
1 1 1   11   14    8 o  465.523   16.879  2493.20  179.829   0.0000   0.0000  2493.20  179.829  ?   ?   465.523   16.879 0.000000 16.87863 
1 1 1   11   14    9 o  403.753   10.772  1871.63   99.618  1883.35  141.459  1860.10  140.311  404.679   15.276  402.171   15.246 2.507599 21.58245 
1 1 1   11   14   10 o  191.929   10.529  423.872   46.148  423.872   46.148   0.0000   0.0000  191.929   10.529  ?   ?  0.000000 10.52881 
1 1 1   11   14   11 o  235.790   11.241  639.350   60.586   0.0000   0.0000  639.350   60.586  ?   ?   235.790   11.241 0.000000 11.24087 
1 1 1   11   14   12 o   78.068   9.2841   70.892   16.290   0.0000   0.0000   70.892   16.290  ?   ?    78.068   9.2841 0.000000 9.284076 
1 1 1   11   14   13 o  345.377   13.833  1371.62  109.302   0.0000   0.0000  1371.62  109.302  ?   ?   345.377   13.833 0.000000 13.83290 
1 1 1   11   14   14 o  1067.03   35.084 13202.62  857.017   0.0000   0.0000 13202.62  857.017  ?   ?   1067.03   35.084 0.000000 35.08353 
1 1 1   11   14   15 f  340.784   13.776  1335.61  107.402   0.0000   0.0000  1335.61  107.402  ?   ?   340.784   13.776 0.000000 13.77625 
1 1 1   11   14   16 o  497.063   12.645  2838.22  143.975  2704.02  203.487  2972.75  203.735  484.566   18.351  508.210   17.514 -23.64432 25.36728 
1 1 1   11   14   17 o  421.467   11.213  2040.25  108.238  1947.82  152.804  2133.34  153.342  411.335   16.237  430.581   15.560 -19.24594 22.48891 
1 1 1   11   14   18 o   83.974   6.8348   81.407   13.044   91.334   18.124   70.740   18.787   88.765   9.0324   77.761   10.832 11.00371 14.10412 
1 1 1   11   14   19 o  230.525   7.9501  610.370   41.951  596.008   58.399  625.684   60.302  227.560   11.229  233.162   11.315 -5.602585 15.94166 
1 1 1   11   14   20 o  870.393   20.475  8741.82  408.541  9030.69  576.069  8449.52  579.474  881.450   28.546  852.093   29.711 29.35620 41.20219 
1 1 1   11   14   21 o  793.795   18.766  7271.89  341.495  7231.44  480.797  7313.06  485.126  788.441   26.639  792.844   26.729 -4.402222 37.73717 
1 1 1   11   14   22 o  348.595   9.8160  1397.14   78.365  1384.14  108.656  1411.23  113.130  346.465   13.707  349.780   14.138 -3.314301 19.69181 
1 1 1   11   14   23 o  605.371   14.738  4226.36  204.534  4083.27  286.353  4375.40  292.247  592.781   21.106  613.763   20.801 -20.98273 29.63315 
1 1 1   11   14   24 o  570.057   14.079  3749.34  183.991  3751.93  256.938  3746.62  263.595  568.127   19.758  567.507   20.294 0.6196289 28.32361 
1 1 1   11   14   25 o  215.108   7.5305  532.178   37.077  511.712   49.974  557.238   55.300  210.601   10.383  219.704   11.015 -9.103348 15.13715 
1 1 1   11   14   26 o  149.585   10.322  258.888   35.180   0.0000   0.0000  258.888   35.180  ?   ?   149.585   10.322 0.000000 10.32242 
1 1 1   11   14   28 o  266.890   12.488  825.290   76.194   0.0000   0.0000  825.290   76.194  ?   ?   266.890   12.488 0.000000 12.48813 
1 1 1   11   14   31 o  453.425   16.232  2409.54  168.451  2409.54  168.451   0.0000   0.0000  453.425   16.232  ?   ?  0.000000 16.23190 
1 1 1   11   14   32 o  244.828   7.9658  691.640   44.649  704.367   59.001  674.585   68.301  246.482   10.466  240.646   12.423 5.836227 16.24364 
1 1 1   11   14   33 o   77.135   7.8712   69.303   13.724   69.303   13.724   0.0000   0.0000   77.135   7.8712  ?   ?  0.000000 7.871215 
1 1 1   11   14   34 o   82.371   6.2934   78.546   11.794   89.257   14.903   60.595   19.293   87.672   7.4865   71.181   12.266 16.49063 14.37004 
1 1 1   11   14   35 o  110.399   6.4573  140.865   16.271  141.507   20.279  139.706   27.262  110.397   8.0687  109.079   11.055 1.317505 13.68601 
1 1 1   11   14   36 o   90.789   6.3286   95.432   13.089   91.205   16.317  103.062   21.921   88.452   8.1383   93.608   10.390 -5.156494 13.19801 
1 1 1   11   14   37 o  256.785   8.3988  764.972   49.375  833.657   65.646  675.503   74.923  267.070   10.744  238.883   13.739 28.18678 17.44144 
1 1 1   11   14   38 o  119.434   6.6785  165.381   18.213  172.951   23.399  153.746   29.009  121.741   8.4364  113.948   11.252 7.792793 14.06348 
1 1 1   11   14   39 o   68.066   6.8793   54.222   10.587   56.831   13.420   49.922   17.228   69.304   8.6337   63.916   12.203 5.388245 14.94798 
1 1 1   11   14   40 o   27.411   8.8728   8.5812   6.3625  -3.9123   7.5129   40.263   11.964   18.412   8.3255   57.855   9.3385 -39.44294 12.51086 
1 1 1   11   14   41 o   76.298   6.6633   68.262   11.538   62.762   14.220   78.860   19.740   72.550   8.7249   80.611   10.966 -8.060875 14.01339 
1 1 1   11   14   42 o   50.237   9.4849   30.904   10.523   30.904   10.523   0.0000   0.0000   50.237   9.4849  ?   ?  0.000000 9.484938 
1 1 1   11   14   43 o   51.273   9.6812   32.432   10.962   32.432   10.962   0.0000   0.0000   51.273   9.6812  ?   ?  0.000000 9.681206 
1 1 1   11   14   44 o   67.213   9.3440   55.306   14.009   55.306   14.009   0.0000   0.0000   67.213   9.3440  ?   ?  0.000000 9.343981 
1 1 1   11   14   45 o   35.164   9.6604   15.575   8.0256   20.993   10.044   6.0081   13.347   40.504   10.671   29.892   12.238 10.61255 16.23703 
1 1 1   11   14   46 o   60.477   7.6280   44.366   10.341   41.415   12.687   50.204   17.847   57.302   10.023   61.430   13.075 -4.128014 16.47455 
1 1 1   11   14   47 o   59.729   8.9688   44.420   11.902   44.420   11.902   0.0000   0.0000   59.729   8.9688  ?   ?  0.000000 8.968773 
1 1 1   11   14   48 o   16.766   7.5500  -2.3913   6.1050  -2.3913   6.1050   0.0000   0.0000   16.766   7.5500  ?   ?  0.000000 7.550025 
1 1 1   11   15    0 o  622.018   14.969  4443.35  213.451  4443.35  213.451   0.0000   0.0000  622.018   14.969  ?   ?  0.000000 14.96909 
1 1 1   11   15    1 o  792.429   26.562  7248.96  481.845  7248.96  481.845   0.0000   0.0000  792.429   26.562  ?   ?  0.000000 26.56209 
1 1 1   11   15    2 o  288.721   12.482  958.535   82.423  958.535   82.423   0.0000   0.0000  288.721   12.482  ?   ?  0.000000 12.48248 
1 1 1   11   15    3 o  765.708   18.142  6739.27  318.459  6312.34  451.873  7160.57  448.879  739.378   26.703  787.921   24.882 -48.54285 36.49931 
1 1 1   11   15    4 o  629.873   15.271  4556.56  220.501  4257.87  313.202  4850.10  310.486  607.760   22.519  648.951   20.898 -41.19092 30.72143 
1 1 1   11   15    5 o  581.669   20.273  3896.28  269.913  3896.28  269.913   0.0000   0.0000  581.669   20.273  ?   ?  0.000000 20.27276 
1 1 1   11   15    6 o  282.930   8.6247  918.964   55.874  882.178   79.909  954.154   78.156  276.953   12.619  288.107   11.859 -11.15356 17.31695 
1 1 1   11   15    7 o  551.954   19.290  3506.98  243.708   0.0000   0.0000  3506.98  243.708  ?   ?   551.954   19.290 0.000000 19.29016 
1 1 1   11   15    8 o  545.560   13.502  3416.69  168.868  3449.58  239.452  3384.14  238.185  547.438   19.110  542.204   19.193 5.234070 27.08393 
1 1 1   11   15    9 o  408.384   10.884  1914.86  101.801  1740.36  144.470  2086.95  143.473  388.902   16.240  426.068   14.711 -37.16528 21.91265 
1 1 1   11   15   10 f  183.377   7.2667  386.216   30.487  376.954   43.512  395.148   42.730  180.958   10.534  185.320   10.096 -4.361267 14.59129 
1 1 1   11   15   11 o  685.973   16.412  5405.85  258.088  5499.60  365.598  5312.71  364.389  690.749   23.120  678.843   23.450 11.90594 32.93140 
1 1 1   11   15   12 o  340.873   13.675  1336.13  106.645   0.0000   0.0000  1336.13  106.645  ?   ?   340.873   13.675 0.000000 13.67509 
1 1 1   11   15   13 o  212.571   10.868  519.836   52.787   0.0000   0.0000  519.836   52.787  ?   ?   212.571   10.868 0.000000 10.86840 
1 1 1   11   15   14 o  281.973   12.360  914.406   79.702   0.0000   0.0000  914.406   79.702  ?   ?   281.973   12.360 0.000000 12.36006 
1 1 1   11   15   15 o  911.075   30.259  9611.92  631.109   0.0000   0.0000  9611.92  631.109  ?   ?   911.075   30.259 0.000000 30.25899 
1 1 1   11   15   16 o  477.955   12.274  2624.47  134.368  2591.83  189.997  2657.13  190.053  474.407   17.500  480.381   17.286 -5.974152 24.59809 
1 1 1   11   15   17 o  258.645   8.4206  768.266   49.862  748.044   70.483  788.524   70.547  254.952   12.094  261.800   11.785 -6.848236 16.88623 
1 1 1   11   15   18 o  761.109   18.082  6669.56  315.503  6696.17  445.922  6642.89  446.456  760.508   25.614  757.433   25.749 3.074951 36.31947 
1 1 1   11   15   19 o  608.699   14.901  4261.92  207.928  4318.81  293.015  4204.21  295.104  611.351   20.938  603.073   21.379 8.278564 29.92471 
1 1 1   11   15   20 o  619.065   15.092  4411.87  214.185  4382.99  301.291  4441.37  304.541  615.334   21.391  619.398   21.480 -4.064209 30.31465 
1 1 1   11   15   21 o  208.787   7.6232  500.995   36.426  462.676   50.184  543.663   52.956  200.336   10.969  217.242   10.666 -16.90613 15.29975 
1 1 1   11   15   22 o  533.253   13.299  3275.16  162.576  3164.96  227.743  3389.67  232.154  522.549   19.044  540.894   18.751 -18.34552 26.72548 
1 1 1   11   15   23 o  549.570   13.667  3482.71  172.180  3445.67  240.922  3521.38  246.161  544.686   19.325  550.567   19.534 -5.880493 27.47813 
1 1 1   11   15   24 o  512.534   12.980  3031.90  152.389  3065.13  212.438  2996.68  218.721  513.685   18.068  507.622   18.828 6.063202 26.09505 
1 1 1   11   15   25 o  188.670   7.1680  409.495   30.946  354.555   41.432  478.825   46.542  175.172   10.364  203.710   9.9969 -28.53813 14.39942 
1 1 1   11   15   26 o  222.999   7.6003  572.255   38.797  524.106   51.979  632.823   58.298  212.982   10.680  234.045   10.896 -21.06316 15.25698 
1 1 1   11   15   27 o  209.505   7.4589  505.249   35.766  507.181   47.607  502.746   54.193  209.562   9.9380  208.398   11.387 1.164352 15.11367 
1 1 1   11   15   28 o  398.556   10.510  1834.18   95.942  1743.00  131.185  1939.03  140.676  387.117   14.810  408.236   15.058 -21.11923 21.12005 
1 1 1   11   15   29 o  338.057   14.218  1330.55  109.942   0.0000   0.0000  1330.55  109.942  ?   ?   338.057   14.218 0.000000 14.21821 
1 1 1   11   15   30 o  196.295   11.231  447.427   50.329   0.0000   0.0000  447.427   50.329  ?   ?   196.295   11.231 0.000000 11.23120 
1 1 1   11   15   31 o  112.149   10.300  146.669   26.187   0.0000   0.0000  146.669   26.187  ?   ?   112.149   10.300 0.000000 10.30049 
1 1 1   11   15   32 o  159.594   10.777  296.421   39.198   0.0000   0.0000  296.421   39.198  ?   ?   159.594   10.777 0.000000 10.77727 
1 1 1   11   15   33 o  174.418   6.8988  350.915   27.530  337.876   35.548  370.455   43.516  170.738   9.1151  178.442   10.687 -7.704208 14.04603 
1 1 1   11   15   34 o  187.059   7.1474  403.960   30.593  403.640   39.493  404.440   48.377  186.533   9.2646  186.154   11.391 0.3794861 14.68262 
1 1 1   11   15   35 o   90.483   6.3219   94.773   13.031   76.706   16.018  130.131   22.408   80.951   8.7713  105.565   9.3562 -24.61378 12.82477 
1 1 1   11   15   36 o  344.367   9.9076  1379.38   78.133  1442.62  104.971  1300.81  116.998  350.287   13.095  330.964   15.463 19.32245 20.26322 
1 1 1   11   15   37 o   63.690   7.5203   47.575   10.768   45.545   13.416   51.251   18.054   61.812   9.7940   64.968   12.577 -3.155094 15.94051 
1 1 1   11   15   38 o   82.045   6.6745   78.374   12.445   65.609   15.272  103.604   21.471   74.482   9.1356   93.549   10.176 -19.06684 13.67483 
1 1 1   11   15   39 f   84.908   6.8204   84.158   13.164  101.986   16.201   49.521   22.583   93.319   7.6401   62.557   15.758 30.76225 17.51205 
1 1 1   11   15   40 o   98.112   6.6637  112.397   14.899  123.334   18.521   92.338   25.081  102.408   7.9513   86.625   13.034 15.78361 15.26754 
1 1 1   11   15   41 o   54.021   7.1385   34.658   8.6243   36.412   10.866   31.673   14.177   54.882   8.9444   50.157   12.401 4.725014 15.29002 
1 1 1   11   15   42 o   86.442   6.6291   87.844   13.036   96.025   16.330   73.469   21.646   89.899   8.0073   76.443   12.805 13.45628 15.10219 
1 1 1   11   15   43 o   67.702   9.3284   55.850   14.094   55.850   14.094   0.0000   0.0000   67.702   9.3284  ?   ?  0.000000 9.328362 
1 1 1   11   15   44 o   32.349   9.5284   12.951   7.5424   10.044   9.4534   18.042   12.511   30.185   10.794   38.054   12.451 -7.869417 16.47834 
1 1 1   11   15   45 o   64.553   9.6346   51.826   13.822   51.826   13.822   0.0000   0.0000   64.553   9.6346  ?   ?  0.000000 9.634565 
1 1 1   11   15   46 o   36.306   10.802   16.878   9.6539   16.878   9.6539   0.0000   0.0000   36.306   10.802  ?   ?  0.000000 10.80206 
1 1 1   11   15   47 o   36.826   10.905   17.651   9.8582   17.651   9.8582   0.0000   0.0000   36.826   10.905  ?   ?  0.000000 10.90547 
1 1 1   11   16    0 o  443.940   11.431  2263.17  116.236  2263.17  116.236   0.0000   0.0000  443.940   11.431  ?   ?  0.000000 11.43085 
1 1 1   11   16    1 o  596.495   14.457  4085.90  197.692  4085.90  197.692   0.0000   0.0000  596.495   14.457  ?   ?  0.000000 14.45714 
1 1 1   11   16    2 o  1101.20   36.180 14073.10  912.099 14073.10  912.099   0.0000   0.0000  1101.20   36.180  ?   ?  0.000000 36.17977 
1 1 1   11   16    3 o  111.365   9.7031  143.348   24.525  143.348   24.525   0.0000   0.0000  111.365   9.7031  ?   ?  0.000000 9.703087 
1 1 1   11   16    4 o  275.132   12.188  870.469   76.682  870.469   76.682   0.0000   0.0000  275.132   12.188  ?   ?  0.000000 12.18808 
1 1 1   11   16    5 o  270.594   8.4650  840.613   52.446  717.360   75.211  957.266   73.170  249.637   13.189  288.626   11.079 -38.98892 17.22508 
1 1 1   11   16    6 o  669.844   22.692  5171.40  347.948   0.0000   0.0000  5171.40  347.948  ?   ?   669.844   22.692 0.000000 22.69179 
1 1 1   11   16    7 o  528.313   13.152  3204.00  159.282  3184.65  226.471  3222.95  224.066  525.977   18.813  529.170   18.499 -3.193848 26.38424 
1 1 1   11   16    8 o  669.534   16.064  5149.65  246.561  5041.04  349.686  5257.02  347.703  661.257   23.103  675.393   22.488 -14.13550 32.24124 
1 1 1   11   16    9 f  521.644   13.035  3123.61  155.878  3141.24  221.169  3106.22  219.726  522.399   18.497  519.477   18.480 2.921143 26.14713 
1 1 1   11   16   10 o  691.408   16.518  5492.71  261.812  5590.38  370.931  5395.75  369.588  696.319   23.270  684.019   23.605 12.30005 33.14638 
1 1 1   11   16   11 o  599.157   14.655  4122.86  201.285  3966.48  285.342  4277.75  283.983  586.673   21.251  609.419   20.356 -22.74646 29.42755 
1 1 1   11   16   12 o  547.845   13.601  3446.22  170.817  3487.00  242.156  3405.84  240.992  550.265   19.226  543.798   19.362 6.467407 27.28640 
1 1 1   11   16   13 o  624.885   21.532  4501.58  307.994   0.0000   0.0000  4501.58  307.994  ?   ?   624.885   21.532 0.000000 21.53243 
1 1 1   11   16   14 o  275.667   12.186  874.097   76.817   0.0000   0.0000  874.097   76.817  ?   ?   275.667   12.186 0.000000 12.18560 
1 1 1   11   16   15 o  234.952   11.390  635.160   61.165   0.0000   0.0000  635.160   61.165  ?   ?   234.952   11.390 0.000000 11.38998 
1 1 1   11   16   16 o  680.284   23.270  5346.78  362.369   0.0000   0.0000  5346.78  362.369  ?   ?   680.284   23.270 0.000000 23.27025 
1 1 1   11   16   17 o  332.034   9.6127  1266.36   73.092  1271.98  103.255  1260.72  103.481  332.419   13.578  330.933   13.670 1.485565 19.26723 
1 1 1   11   16   18 o  542.300   13.584  3383.08  168.744  3306.34  238.540  3459.95  238.741  535.094   19.479  547.485   19.051 -12.39148 27.24617 
1 1 1   11   16   19 o  280.274   8.7526  902.595   56.168  863.128   79.060  942.816   79.812  273.705   12.634  286.135   12.195 -12.42993 17.55989 
1 1 1   11   16   20 o  522.996   13.182  3149.67  157.914  3163.85  222.089  3135.17  224.580  522.997   18.553  520.543   18.851 2.454407 26.44954 
1 1 1   11   16   21 o  195.627   7.4961  439.966   33.555  420.014   46.364  461.912   48.626  190.839   10.640  200.159   10.635 -9.320572 15.04386 
1 1 1   11   16   22 o  617.001   14.973  4394.59  211.790  4085.62  297.277  4713.05  301.808  592.138   21.938  636.597   20.708 -44.45844 30.16783 
1 1 1   11   16   23 o  258.784   8.3056  770.348   49.209  718.929   67.626  828.212   71.740  249.522   11.856  267.878   11.710 -18.35626 16.66459 
1 1 1   11   16   24 o  314.777   9.1718  1140.69   66.114  1062.13   91.049  1228.31   96.158  303.034   13.138  325.974   12.893 -22.93909 18.40745 
1 1 1   11   16   25 o  347.247   9.7223  1389.40   77.318  1335.88  106.312  1449.51  112.651  339.611   13.683  353.719   13.920 -14.10764 19.51894 
1 1 1   11   16   26 o  139.177   6.6484  223.049   21.151  215.477   27.884  233.309   32.458  136.530   8.9585  141.943   10.040 -5.413208 13.45540 
1 1 1   11   16   27 o  264.830   8.3312  807.962   50.517  813.355   67.875  801.265   75.636  265.180   11.190  262.884   12.587 2.295746 16.84238 
1 1 1   11   16   28 o  111.083   8.2288  142.847   20.806  142.847   20.806   0.0000   0.0000  111.083   8.2288  ?   ?  0.000000 8.228765 
1 1 1   11   16   29 o  244.072   7.9299  686.755   44.311  686.464   58.684  687.141   67.584  243.487   10.538  243.202   12.161 0.2845917 16.09158 
1 1 1   11   16   30 o  115.983   10.258  156.728   26.994   0.0000   0.0000  156.728   26.994  ?   ?   115.983   10.258 0.000000 10.25822 
1 1 1   11   16   31 o   98.189   6.1295  111.316   13.728  102.039   17.425  126.499   22.291   93.713   8.1933  104.214   9.4327 -10.50079 12.49421 
1 1 1   11   16   32 o  128.803   10.460  193.432   30.619   0.0000   0.0000  193.432   30.619  ?   ?   128.803   10.460 0.000000 10.45953 
1 1 1   11   16   33 o  235.092   12.158  645.260   65.300   0.0000   0.0000  645.260   65.300  ?   ?   235.092   12.158 0.000000 12.15775 
1 1 1   11   16   34 o  210.837   11.771  519.596   56.666   0.0000   0.0000  519.596   56.666  ?   ?   210.837   11.771 0.000000 11.77074 
1 1 1   11   16   35 o  379.371   15.715  1707.11  136.374   0.0000   0.0000  1707.11  136.374  ?   ?   379.371   15.715 0.000000 15.71477 
1 1 1   11   16   36 o   74.654   6.9839   64.924   11.814   70.938   15.181   55.692   18.810   77.744   8.6651   67.854   12.555 9.890053 15.25476 
1 1 1   11   16   37 o   82.651   6.7344   79.482   12.649   88.589   16.046   64.532   20.559   87.004   8.1396   72.949   12.758 14.05498 15.13324 
1 1 1   11   16   38 f  126.476   6.6720  185.764   19.276  191.395   24.364  176.340   31.518  127.919   8.3542  121.699   11.431 6.220009 14.15854 
1 1 1   11   16   39 o   95.481   8.2226  107.296   17.823  107.296   17.823   0.0000   0.0000   95.481   8.2226  ?   ?  0.000000 8.222622 
1 1 1   11   16   40 o   66.135   6.8758   51.480   10.273   60.071   12.513   33.719   17.991   71.246   7.7878   51.562   14.576 19.68473 16.52606 
1 1 1   11   16   41 o   43.064   8.1940   22.521   7.7938   28.266   9.3575   9.5122   14.082   48.202   8.7923   33.194   12.903 15.00761 15.61347 
1 1 1   11   16   42 o   64.225   7.1279   49.002   10.318   44.350   12.663   58.194   17.799   60.259   9.4794   68.169   11.818 -7.909840 15.14987 
1 1 1   11   16   43 o   74.380   7.1666   65.845   12.069   72.914   14.938   52.560   20.480   77.731   8.5227   62.949   14.492 14.78245 16.81221 
1 1 1   11   16   44 o   62.182   7.4302   46.541   10.382   50.413   12.619   38.429   18.265   64.157   8.8128   53.239   14.552 10.91868 17.01280 
1 1 1   11   16   45 o   19.271   8.0641   1.2212   5.9718   1.8755   7.4033   0.0025   10.104   21.594   9.0032   23.436   10.164 -1.842077 13.57820 
1 1 1   11   16   46 o   44.977   10.388   26.114   10.495   26.114   10.495   0.0000   0.0000   44.977   10.388  ?   ?  0.000000 10.38796 
1 1 1   11   17    0 o  143.724   6.7320  237.395   22.119  237.395   22.119   0.0000   0.0000  143.724   6.7320  ?   ?  0.000000 6.732035 
1 1 1   11   17    1 f  248.916   8.1195  711.394   46.270  711.394   46.270   0.0000   0.0000  248.916   8.1195  ?   ?  0.000000 8.119481 
1 1 1   11   17    2 o  694.496   16.531  5542.73  263.187  5542.73  263.187   0.0000   0.0000  694.496   16.531  ?   ?  0.000000 16.53086 
1 1 1   11   17    3 o  287.129   12.521  948.149   82.216  948.149   82.216   0.0000   0.0000  287.129   12.521  ?   ?  0.000000 12.52060 
1 1 1   11   17    4 o  403.593   15.371  1873.81  141.955  1873.81  141.955   0.0000   0.0000  403.593   15.371  ?   ?  0.000000 15.37103 
1 1 1   11   17    6 o  466.088   12.031  2494.99  128.439  2210.76  183.045  2770.65  180.267  438.127   18.265  490.811   16.043 -52.68417 24.31000 
1 1 1   11   17    7 o  860.813   20.241  8525.64  399.434  7855.58  566.391  9188.62  563.390  823.897   30.038  891.799   27.591 -67.90216 40.78653 
1 1 1   11   17    8 o  244.165   8.0344  684.491   44.910  670.377   64.569  697.718   62.506  241.402   11.702  246.330   11.097 -4.928436 16.12766 
1 1 1   11   17    9 o  108.362   6.6079  135.148   16.337   99.868   23.638  167.412   22.605   92.593   11.375  120.535   8.2300 -27.94197 14.03984 
1 1 1   11   17   10 o  341.539   9.6852  1339.36   75.755  1222.52  107.933  1452.79  106.351  325.930   14.482  355.478   13.073 -29.54849 19.50940 
1 1 1   11   17   11 o  670.081   16.159  5160.21  248.224  4708.06  351.802  5608.49  350.287  638.581   24.075  697.468   21.935 -58.88666 32.56905 
1 1 1   11   17   12 o  493.888   12.583  2802.40  142.349  2646.14  202.020  2956.50  200.613  479.269   18.421  506.781   17.293 -27.51224 25.26670 
1 1 1   11   17   13 o  524.115   13.175  3156.74  158.175  3089.74  224.301  3223.03  223.091  517.809   18.927  528.948   18.426 -11.13812 26.41540 
1 1 1   11   17   14 o  546.835   19.312  3447.24  241.716   0.0000   0.0000  3447.24  241.716  ?   ?   546.835   19.312 0.000000 19.31224 
1 1 1   11   17   15 o  318.750   13.237  1169.29   96.516   0.0000   0.0000  1169.29   96.516  ?   ?   318.750   13.237 0.000000 13.23719 
1 1 1   11   17   16 o  768.847   25.971  6850.53  457.090   0.0000   0.0000  6850.53  457.090  ?   ?   768.847   25.971 0.000000 25.97090 
1 1 1   11   17   17 f  312.395   9.2871  1121.21   66.436  1152.56   94.041  1089.98   93.868  316.387   12.993  307.626   13.342 8.761627 18.62378 
1 1 1   11   17   18 o  278.143   8.7569  888.973   55.767  922.484   78.818  855.380   78.914  283.018   12.177  272.455   12.669 10.56250 17.57213 
1 1 1   11   17   19 o  417.201   11.174  2002.31  106.769  1870.80  150.728  2134.76  151.262  402.414   16.373  430.106   15.366 -27.69177 22.45398 
1 1 1   11   17   20 o   57.538   7.1849   38.590   9.2712   24.324   12.856   54.051   13.383   45.212   12.146   68.038   8.7852 -22.82669 14.99036 
1 1 1   11   17   21 o  256.641   8.4066  757.453   49.392  831.287   68.739  678.639   71.019  268.539   11.191  242.358   12.828 26.18144 17.02328 
1 1 1   11   17   22 o  485.264   12.374  2715.99  137.544  2523.79  192.667  2915.75  196.419  466.125   18.065  501.398   17.114 -35.27335 24.88381 
1 1 1   11   17   23 o  551.262   13.644  3510.21  172.426  3269.09  241.433  3761.22  246.336  529.337   19.932  568.315   18.934 -38.97833 27.49128 
1 1 1   11   17   24 o  471.809   12.096  2570.72  130.718  2434.58  182.065  2715.57  187.796  457.311   17.398  483.191   16.980 -25.87933 24.31112 
1 1 1   11   17   25 f  207.070   7.5331  493.583   35.700  469.524   48.154  522.943   53.196  201.550   10.458  212.654   10.949 -11.10329 15.14087 
1 1 1   11   17   26 o   81.790   6.3184   77.311   11.755   66.082   15.237   93.820   18.476   75.222   9.0156   89.804   9.1000 -14.58192 12.80974 
1 1 1   11   17   27 o  109.662   8.3412  139.256   20.812  139.256   20.812   0.0000   0.0000  109.662   8.3412  ?   ?  0.000000 8.341151 
1 1 1   11   17   28 o  275.501   8.5590  875.510   53.991  919.731   72.428  820.205   80.998  281.744   11.236  265.444   13.354 16.29984 17.45207 
1 1 1   11   17   29 o  147.297   10.582  252.230   35.494   0.0000   0.0000  252.230   35.494  ?   ?   147.297   10.582 0.000000 10.58210 
1 1 1   11   17   30 o  240.013   7.9323  664.739   43.585  687.115   57.402  634.276   66.976  243.468   10.308  233.263   12.571 10.20506 16.25712 
1 1 1   11   17   31 o  376.230   10.525  1641.20   90.691  1769.50  122.648  1486.41  134.712  389.104   13.771  355.026   16.598 34.07834 21.56716 
1 1 1   11   17   32 o  149.100   6.6743  256.511   22.755  261.984   29.075  247.859   36.557  150.385   8.4678  145.724   11.025 4.661407 13.90140 
1 1 1   11   17   33 o  109.323   6.3283  138.085   15.792  125.399   19.571  161.761   26.737  103.858   8.2887  117.703   10.004 -13.84445 12.99126 
1 1 1   11   17   34 f  148.691   6.6620  255.392   22.651  238.717   28.623  283.332   37.050  143.338   8.7524  155.782   10.435 -12.44392 13.61957 
1 1 1   11   17   35 o   80.027   6.8266   74.434   12.405   72.010   15.614   78.581   20.425   78.333   8.8498   81.321   11.258 -2.987831 14.31963 
1 1 1   11   17   36 o   72.745   11.409   63.412   18.400   0.0000   0.0000   63.412   18.400  ?   ?    72.745   11.409 0.000000 11.40867 
1 1 1   11   17   37 o   30.085   10.715   9.2396   9.3060   0.0000   0.0000   9.2396   9.3060  ?   ?    30.085   10.715 0.000000 10.71483 
1 1 1   11   17   38 o   54.911   11.873   37.118   14.510   0.0000   0.0000   37.118   14.510  ?   ?    54.911   11.873 0.000000 11.87350 
1 1 1   11   17   39 o   21.558   8.9336   1.6134   7.2258   0.0000   0.0000   1.6134   7.2258  ?   ?    21.558   8.9336 0.000000 8.933631 
1 1 1   11   17   40 o   28.936   8.2280   10.106   5.7159   10.952   7.0394   8.4672   9.7930   30.313   9.2695   29.489   10.919 0.8237057 14.32310 
1 1 1   11   17   41 o  136.971   6.8647  220.180   21.486  224.955   27.136  212.156   35.178  137.518   8.6516  131.510   11.794 6.007690 14.62676 
1 1 1   11   17   42 o  100.730   8.4467  121.448   19.325  121.448   19.325   0.0000   0.0000  100.730   8.4467  ?   ?  0.000000 8.446725 
1 1 1   11   17   43 o   49.515   9.7631   30.646   10.688   30.646   10.688   0.0000   0.0000   49.515   9.7631  ?   ?  0.000000 9.763062 
1 1 1   11   17   44 o   52.852   7.7216   33.988   9.0795   40.886   11.402   22.034   15.010   57.538   8.9339   41.259   13.645 16.27953 16.30924 
1 1 1   11   17   45 o   33.719   10.500   14.299   8.9839   14.299   8.9839   0.0000   0.0000   33.719   10.500  ?   ?  0.000000 10.50019 
1 1 1   11   18    0 o  428.418   11.104  2108.04  108.964  2108.04  108.964   0.0000   0.0000  428.418   11.104  ?   ?  0.000000 11.10406 
1 1 1   11   18    1 o  559.030   13.813  3589.39  177.014  3589.39  177.014   0.0000   0.0000  559.030   13.813  ?   ?  0.000000 13.81253 
1 1 1   11   18    2 o  853.801   20.028  8390.58  392.006  8390.58  392.006   0.0000   0.0000  853.801   20.028  ?   ?  0.000000 20.02795 
1 1 1   11   18    3 o  637.289   15.527  4666.74  226.848  4666.74  226.848   0.0000   0.0000  637.289   15.527  ?   ?  0.000000 15.52742 
1 1 1   11   18    5 o  244.782   11.613  689.273   64.979  689.273   64.979   0.0000   0.0000  244.782   11.613  ?   ?  0.000000 11.61266 
1 1 1   11   18    6 o  1085.58   24.999 13593.89  622.138 13593.89  622.138   0.0000   0.0000  1085.58   24.999  ?   ?  0.000000 24.99906 
1 1 1   11   18    7 o  190.661   10.624  418.442   46.254  418.442   46.254   0.0000   0.0000  190.661   10.624  ?   ?  0.000000 10.62447 
1 1 1   11   18    8 o  574.743   14.169  3794.23  186.685  3558.13  265.531  4025.00  262.519  555.508   20.888  591.110   19.399 -35.60205 28.50688 
1 1 1   11   18    9 o  426.876   11.262  2092.95  110.115  1927.19  157.046  2253.26  154.440  409.087   16.782  442.567   15.245 -33.47989 22.67235 
1 1 1   11   18   10 o  646.113   15.671  4797.95  232.113  4396.38  329.521  5193.41  327.008  617.042   23.337  671.120   21.282 -54.07806 31.58403 
1 1 1   11   18   11 o  525.644   13.240  3175.43  159.413  2822.03  226.525  3522.15  224.379  494.650   20.018  553.053   17.721 -58.40253 26.73446 
1 1 1   11   18   12 o  749.063   25.223  6488.44  432.501   0.0000   0.0000  6488.44  432.501  ?   ?   749.063   25.223 0.000000 25.22258 
1 1 1   11   18   13 o  113.626   6.8462  148.615   17.750  132.902   25.489  163.411   24.734  107.088   10.518  118.986   9.1375 -11.89783 13.93314 
1 1 1   11   18   14 o  536.328   19.008  3318.10  233.329   0.0000   0.0000  3318.10  233.329  ?   ?   536.328   19.008 0.000000 19.00760 
1 1 1   11   18   15 o  875.104   29.274  8906.11  586.453   0.0000   0.0000  8906.11  586.453  ?   ?   875.104   29.274 0.000000 29.27426 
1 1 1   11   18   16 o  130.647   9.8981  197.105   29.424   0.0000   0.0000  197.105   29.424  ?   ?   130.647   9.8981 0.000000 9.898071 
1 1 1   11   18   17 o  181.346   7.4526  378.019   30.916  355.820   43.874  399.914   43.572  175.633   10.951  186.306   10.241 -10.67308 14.99392 
1 1 1   11   18   18 o  274.068   8.6901  863.406   54.529  805.417   77.067  921.546   77.166  264.253   12.759  282.809   11.929 -18.55597 17.46737 
1 1 1   11   18   19 o  289.634   8.9593  964.628   59.415  959.307   83.993  969.958   84.059  288.363   12.737  289.972   12.676 -1.608337 17.96991 
1 1 1   11   18   20 o  647.535   15.757  4844.73  233.899  4479.23  330.236  5212.67  331.332  619.294   23.303  668.987   21.633 -49.69293 31.79618 
1 1 1   11   18   21 o  251.630   8.3021  728.398   47.825  683.518   66.574  776.257   68.747  243.262   11.975  259.337   11.593 -16.07465 16.66698 
1 1 1   11   18   22 o  222.364   7.8892  568.942   40.152  571.078   55.500  566.597   58.160  222.392   10.920  221.428   11.497 0.9642792 15.85613 
1 1 1   11   18   23 o  427.369   11.262  2107.44  110.244  1948.69  153.723  2275.54  158.189  409.420   16.412  442.766   15.609 -33.34549 22.64936 
1 1 1   11   18   24 o   74.778   6.5042   64.718   11.039   50.543   14.651   83.333   16.789   65.482   10.083   84.647   8.7795 -19.16500 13.36983 
1 1 1   11   18   25 o  127.338   9.0167  187.653   26.151  187.653   26.151   0.0000   0.0000  127.338   9.0167  ?   ?  0.000000 9.016698 
1 1 1   11   18   26 o  194.002   9.9059  435.229   43.909  435.229   43.909   0.0000   0.0000  194.002   9.9059  ?   ?  0.000000 9.905869 
1 1 1   11   18   27 o  222.794   7.5650  571.969   38.582  499.047   51.362  666.398   58.448  207.500   10.835  239.901   10.654 -32.40144 15.19576 
1 1 1   11   18   28 o  391.456   15.736  1794.39  140.925   0.0000   0.0000  1794.39  140.925  ?   ?   391.456   15.736 0.000000 15.73596 
1 1 1   11   18   29 o  216.977   7.4061  542.880   36.784  490.804   48.194  615.557   56.934  205.722   10.251  230.300   10.814 -24.57828 14.90088 
1 1 1   11   18   30 o  352.458   14.822  1456.46  119.489   0.0000   0.0000  1456.46  119.489  ?   ?   352.458   14.822 0.000000 14.82153 
1 1 1   11   18   31 o  236.995   7.8433  648.569   42.554  652.317   55.834  643.375   65.730  237.050   10.299  234.804   12.254 2.246658 16.00699 
1 1 1   11   18   32 o  140.955   10.967  232.163   35.159   0.0000   0.0000  232.163   35.159  ?   ?   140.955   10.967 0.000000 10.96702 
1 1 1   11   18   33 o   97.256   7.8532  109.959   17.360  109.959   17.360   0.0000   0.0000   97.256   7.8532  ?   ?  0.000000 7.853203 
1 1 1   11   18   34 o   86.985   6.6851   87.774   13.228   97.338   16.670   71.509   21.739   91.398   8.0379   77.170   12.732 14.22834 15.05705 
1 1 1   11   18   35 o  117.518   6.6871  159.970   17.941  168.546   22.639  145.490   29.416  120.313   8.2582  110.828   11.757 9.485207 14.36771 
1 1 1   11   18   36 o  108.570   6.5552  136.732   16.239  145.257   20.284  121.513   27.102  111.603   7.9809  100.916   11.946 10.68723 14.36703 
1 1 1   11   18   37 o   50.755   7.0823   30.438   8.0164   23.736   9.6502   45.361   14.399   44.167   9.7884   61.264   10.638 -17.09717 14.45631 
1 1 1   11   18   38 o   48.664   7.2739   28.149   7.8662   27.732   9.4192   29.112   14.300   47.903   8.9050   48.361   12.728 -0.4578514 15.53397 
1 1 1   11   18   39 o   48.500   7.4928   28.101   8.0626   27.992   9.7195   28.342   14.437   47.965   9.1735   47.521   12.917 0.4437256 15.84303 
1 1 1   11   18   40 o  113.008   11.583  156.021   29.584   0.0000   0.0000  156.021   29.584  ?   ?   113.008   11.583 0.000000 11.58335 
1 1 1   11   18   41 o   36.186   12.004   15.649   11.614   0.0000   0.0000   15.649   11.614  ?   ?    36.186   12.004 0.000000 12.00389 
1 1 1   11   18   42 o   54.581   12.139   38.289   14.796   0.0000   0.0000   38.289   14.796  ?   ?    54.581   12.139 0.000000 12.13857 
1 1 1   11   18   43 o   44.771   12.114   26.128   12.733   0.0000   0.0000   26.128   12.733  ?   ?    44.771   12.114 0.000000 12.11448 
1 1 1   11   18   44 o   53.499   9.3464   35.795   11.046   35.795   11.046   0.0000   0.0000   53.499   9.3464  ?   ?  0.000000 9.346364 
1 1 1   11   18   45 o   37.299   9.9039   17.846   8.6096   17.846   8.6096   0.0000   0.0000   37.299   9.9039  ?   ?  0.000000 9.903871 
1 1 1   11   19    0 o  780.894   25.942  7055.82  463.763  7055.82  463.763   0.0000   0.0000  780.894   25.942  ?   ?  0.000000 25.94226 
1 1 1   11   19    1 o  527.716   13.060  3198.60  157.993  3198.60  157.993   0.0000   0.0000  527.716   13.060  ?   ?  0.000000 13.05982 
1 1 1   11   19    2 o  476.668   12.074  2610.48  131.835  2610.48  131.835   0.0000   0.0000  476.668   12.074  ?   ?  0.000000 12.07441 
1 1 1   11   19    3 o  413.597   15.117  1968.55  143.088  1968.55  143.088   0.0000   0.0000  413.597   15.117  ?   ?  0.000000 15.11672 
1 1 1   11   19    4 o  281.382   12.468  910.924   80.226  910.924   80.226   0.0000   0.0000  281.382   12.468  ?   ?  0.000000 12.46807 
1 1 1   11   19    5 o  536.602   19.093  3318.35  234.491  3318.35  234.491   0.0000   0.0000  536.602   19.093  ?   ?  0.000000 19.09270 
1 1 1   11   19    6 o  179.495   10.506  371.023   43.042  371.023   43.042   0.0000   0.0000  179.495   10.506  ?   ?  0.000000 10.50617 
1 1 1   11   19    7 o  506.428   12.528  2945.07  145.445  2945.07  145.445   0.0000   0.0000  506.428   12.528  ?   ?  0.000000 12.52806 
1 1 1   11   19    8 o  744.877   17.898  6383.98  305.616  6383.98  305.616   0.0000   0.0000  744.877   17.898  ?   ?  0.000000 17.89751 
1 1 1   11   19    9 o  237.976   11.541  651.719   62.774  651.719   62.774   0.0000   0.0000  237.976   11.541  ?   ?  0.000000 11.54113 
1 1 1   11   19   10 o  265.596   12.115  811.758   73.567  811.758   73.567   0.0000   0.0000  265.596   12.115  ?   ?  0.000000 12.11459 
1 1 1   11   19   11 o  199.902   7.5269  459.042   34.432  463.123   49.729  455.284   47.720  200.556   10.857  198.875   10.504 1.680786 15.10655 
1 1 1   11   19   12 o  693.896   16.633  5541.04  264.580  5451.66  375.546  5629.13  372.813  686.417   23.902  697.663   23.343 -11.24591 33.40987 
1 1 1   11   19   13 o  551.097   13.708  3491.42  173.179  3418.42  246.261  3562.84  243.584  544.089   19.777  555.604   19.153 -11.51514 27.53077 
1 1 1   11   19   14 f  260.330   8.4234  778.578   50.204  749.877   71.949  805.811   70.085  255.145   12.338  264.586   11.583 -9.440704 16.92271 
1 1 1   11   19   15 o  539.424   19.113  3363.16  235.973   0.0000   0.0000  3363.16  235.973  ?   ?   539.424   19.113 0.000000 19.11261 
1 1 1   11   19   16 o  400.185   15.300  1847.94  140.102   0.0000   0.0000  1847.94  140.102  ?   ?   400.185   15.300 0.000000 15.29977 
1 1 1   11   19   17 o  396.786   15.290  1818.11  138.823   0.0000   0.0000  1818.11  138.823  ?   ?   396.786   15.290 0.000000 15.29041 
1 1 1   11   19   18 o   91.277   6.8938   96.174   14.319   93.026   20.335   99.270   20.165   89.391   10.100   92.437   9.6585 -3.045731 13.97469 
1 1 1   11   19   19 o  441.617   11.669  2247.18  118.027  2292.21  166.867  2202.11  166.965  444.896   16.389  435.957   16.737 8.939423 23.42531 
1 1 1   11   19   20 o  110.967   6.9138  141.945   17.500  135.197   24.544  148.924   24.960  107.938   10.034  113.373   9.6966 -5.434868 13.95365 
1 1 1   11   19   21 o  325.074   9.5449  1216.99   71.053  1214.80   99.705  1219.25  101.282  324.029   13.452  324.581   13.642 -0.5519409 19.15860 
1 1 1   11   19   22 o  241.935   8.1827  673.817   45.318  671.237   62.863  676.609   65.389  240.981   11.412  241.870   11.829 -0.8896484 16.43616 
1 1 1   11   19   23 o  184.414   7.3469  391.542   30.997  342.464   42.461  447.540   45.356  171.985   10.825  196.814   10.086 -24.82924 14.79537 
1 1 1   11   19   24 o  258.577   8.3454  770.274   49.405  711.718   67.818  836.489   72.118  247.875   11.970  268.825   11.731 -20.94975 16.75975 
1 1 1   11   19   25 o  166.600   9.6519  321.087   36.705  321.087   36.705   0.0000   0.0000  166.600   9.6519  ?   ?  0.000000 9.651912 
1 1 1   11   19   26 o  193.135   9.9452  431.726   43.884  431.726   43.884   0.0000   0.0000  193.135   9.9452  ?   ?  0.000000 9.945205 
1 1 1   11   19   28 o  109.077   8.2545  137.963   20.487  137.963   20.487   0.0000   0.0000  109.077   8.2545  ?   ?  0.000000 8.254536 
1 1 1   11   19   29 o  245.311   10.603  698.443   59.485  698.443   59.485   0.0000   0.0000  245.311   10.603  ?   ?  0.000000 10.60265 
1 1 1   11   19   31 o   30.530   8.3530   11.108   6.0145   11.108   6.0145   0.0000   0.0000   30.530   8.3530  ?   ?  0.000000 8.353039 
1 1 1   11   19   32 o  130.895   8.2286  198.789   24.567  198.789   24.567   0.0000   0.0000  130.895   8.2286  ?   ?  0.000000 8.228584 
1 1 1   11   19   33 o  220.297   10.023  565.039   50.487  565.039   50.487   0.0000   0.0000  220.297   10.023  ?   ?  0.000000 10.02332 
1 1 1   11   19   34 o   84.977   8.3667   84.453   16.088   84.453   16.088   0.0000   0.0000   84.977   8.3667  ?   ?  0.000000 8.366706 
1 1 1   11   19   35 o   52.860   8.9355   33.352   10.442   33.352   10.442   0.0000   0.0000   52.860   8.9355  ?   ?  0.000000 8.935481 
1 1 1   11   19   36 o   77.437   7.9843   70.417   13.971   70.417   13.971   0.0000   0.0000   77.437   7.9843  ?   ?  0.000000 7.984315 
1 1 1   11   19   37 o  145.835   8.5838  249.544   28.571  249.544   28.571   0.0000   0.0000  145.835   8.5838  ?   ?  0.000000 8.583847 
1 1 1   11   19   38 f   46.441   8.9995   26.191   9.2350   26.191   9.2350   0.0000   0.0000   46.441   8.9995  ?   ?  0.000000 8.999480 
1 1 1   11   19   39 o   46.533   9.3626   26.521   9.6413   26.521   9.6413   0.0000   0.0000   46.533   9.3626  ?   ?  0.000000 9.362609 
1 1 1   11   19   40 o   34.502   8.2413   14.617   6.4286   13.792   8.0818   16.039   10.608   33.576   9.8562   36.310   11.425 -2.734100 15.08875 
1 1 1   11   19   41 o   33.425   8.6090   13.811   6.6367   22.966   8.2747  -2.6970   11.112   43.198   8.6577   23.403   10.386 19.79500 13.52126 
1 1 1   11   19   42 f   50.540   7.3344   30.832   8.2497   31.140   10.214   30.254   13.992   50.107   9.2317   48.139   12.552 1.968613 15.58133 
1 1 1   11   19   43 o   13.264   6.1309  -3.3650   4.3787  -3.3650   4.3787   0.0000   0.0000   13.264   6.1309  ?   ?  0.000000 6.130879 
1 1 1   11   20    0 o  759.496   25.309  6681.41  440.040  6681.41  440.040   0.0000   0.0000  759.496   25.309  ?   ?  0.000000 25.30898 
1 1 1   11   20    1 o  924.299   30.479  9931.99  644.941  9931.99  644.941   0.0000   0.0000  924.299   30.479  ?   ?  0.000000 30.47913 
1 1 1   11   20    2 o  701.591   16.099  5662.23  258.923  5662.23  258.923   0.0000   0.0000  701.591   16.099  ?   ?  0.000000 16.09859 
1 1 1   11   20    3 o  381.206   14.900  1673.20  129.962  1673.20  129.962   0.0000   0.0000  381.206   14.900  ?   ?  0.000000 14.90029 
1 1 1   11   20    4 f  213.268   7.4070  522.353   36.158  522.353   36.158   0.0000   0.0000  213.268   7.4070  ?   ?  0.000000 7.406984 
1 1 1   11   20    5 o  311.180   9.3235  1112.21   66.435  1112.21   66.435   0.0000   0.0000  311.180   9.3235  ?   ?  0.000000 9.323459 
1 1 1   11   20    6 o  536.002   19.111  3313.48  234.456  3313.48  234.456   0.0000   0.0000  536.002   19.111  ?   ?  0.000000 19.11134 
1 1 1   11   20    7 f  189.907   10.721  415.347   46.483  415.347   46.483   0.0000   0.0000  189.907   10.721  ?   ?  0.000000 10.72078 
1 1 1   11   20    8 o  594.113   14.564  4057.98  198.359  4057.98  198.359   0.0000   0.0000  594.113   14.564  ?   ?  0.000000 14.56413 
1 1 1   11   20    9 o  304.575   8.9464  1065.47   62.398  1065.47   62.398   0.0000   0.0000  304.575   8.9464  ?   ?  0.000000 8.946433 
1 1 1   11   20   10 o  166.132   6.9355  317.138   26.356  317.138   26.356   0.0000   0.0000  166.132   6.9355  ?   ?  0.000000 6.935508 
1 1 1   11   20   11 o  763.086   18.017  6709.97  315.175  6709.97  315.175   0.0000   0.0000  763.086   18.017  ?   ?  0.000000 18.01687 
1 1 1   11   20   12 o  584.762   20.555  3953.52  275.117  3953.52  275.117   0.0000   0.0000  584.762   20.555  ?   ?  0.000000 20.55487 
1 1 1   11   20   13 o  194.298   10.844  435.049   48.108  435.049   48.108   0.0000   0.0000  194.298   10.844  ?   ?  0.000000 10.84367 
1 1 1   11   20   14 o  124.526   6.9165  178.476   19.667  164.821   28.620  190.692   27.071  119.305   10.574  128.532   9.2493 -9.227501 14.04832 
1 1 1   11   20   15 o  172.335   7.2852  341.473   28.717  332.272   41.496  349.928   39.781  169.684   10.723  174.225   10.002 -4.541489 14.66342 
1 1 1   11   20   16 o  144.990   9.8349  242.710   32.496   0.0000   0.0000  242.710   32.496  ?   ?   144.990   9.8349 0.000000 9.834872 
1 1 1   11   20   17 o  122.783   9.6243  174.358   26.873   0.0000   0.0000  174.358   26.873  ?   ?   122.783   9.6243 0.000000 9.624297 
1 1 1   11   20   18 o  241.583   8.2167  671.327   45.439  683.511   64.923  659.628   63.619  243.335   11.672  239.040   11.645 4.294952 16.48769 
1 1 1   11   20   19 o  221.013   7.9386  562.012   40.156  538.016   57.019  585.626   56.563  215.775   11.569  225.232   10.988 -9.457230 15.95572 
1 1 1   11   20   20 o   75.756   6.9146   66.465   11.876   83.087   16.806   49.886   16.785   84.543   8.8000   64.794   11.732 19.74905 14.66539 
1 1 1   11   20   21 o  106.763   6.8637  131.489   16.710  138.847   23.410  123.845   23.859  109.424   9.4240  103.185   10.220 6.238724 13.90215 
1 1 1   11   20   22 o  388.807   10.651  1744.67   94.844  1668.99  132.795  1823.47  135.506  378.891   15.320  396.198   14.946 -17.30676 21.40319 
1 1 1   11   20   23 o  270.178   8.5997  841.177   53.196  800.569   73.661  885.440   76.904  262.842   12.259  276.474   12.164 -13.63217 17.26928 
1 1 1   11   20   24 o   86.625   8.9434   87.358   17.505   87.358   17.505   0.0000   0.0000   86.625   8.9434  ?   ?  0.000000 8.943400 
1 1 1   11   20   25 o   75.081   8.7680   65.843   14.808   65.843   14.808   0.0000   0.0000   75.081   8.7680  ?   ?  0.000000 8.768007 
1 1 1   11   20   27 o   38.658   8.6189   17.917   7.4433   17.917   7.4433   0.0000   0.0000   38.658   8.6189  ?   ?  0.000000 8.618935 
1 1 1   11   20   28 o  288.142   8.8288  959.628   58.250  994.189   78.116  916.342   87.423  292.386   11.678  279.942   13.664 12.44409 17.97411 
1 1 1   11   20   29 o  174.551   6.8742  351.461   27.453  315.398   35.382  406.019   43.519  164.874   9.4000  186.945   10.193 -22.07124 13.86581 
1 1 1   11   20   30 o   96.267   10.906  108.932   23.645   0.0000   0.0000  108.932   23.645  ?   ?    96.267   10.906 0.000000 10.90637 
1 1 1   11   20   31 o   90.340   7.7680   94.910   15.931   94.910   15.931   0.0000   0.0000   90.340   7.7680  ?   ?  0.000000 7.767983 
1 1 1   11   20   32 o   36.063   8.1344   15.630   6.5642   12.244   8.2213   21.586   10.902   32.488   10.033   42.281   11.107 -9.792992 14.96705 
1 1 1   11   20   33 o   42.411   11.808   21.668   11.902   0.0000   0.0000   21.668   11.902  ?   ?    42.411   11.808 0.000000 11.80803 
1 1 1   11   20   34 o   84.996   8.1711   84.523   15.725   84.523   15.725   0.0000   0.0000   84.996   8.1711  ?   ?  0.000000 8.171119 
1 1 1   11   20   35 f   50.604   12.113   31.422   13.864   0.0000   0.0000   31.422   13.864  ?   ?    50.604   12.113 0.000000 12.11265 
1 1 1   11   20   36 o  101.404   8.0072  120.512   18.463  120.512   18.463   0.0000   0.0000  101.404   8.0072  ?   ?  0.000000 8.007154 
1 1 1   11   20   37 o   57.512   6.8773   38.999   8.8878   40.159   10.919   36.724   15.299   57.972   8.4660   54.261   12.549 3.710823 15.13803 
1 1 1   11   20   38 o   50.900   12.448   32.577   14.402   0.0000   0.0000   32.577   14.402  ?   ?    50.900   12.448 0.000000 12.44766 
1 1 1   11   20   39 o   70.070   6.6920   57.874   10.619   57.582   13.031   58.451   18.322   69.365   8.3635   68.395   12.129 0.9700317 14.73335 
1 1 1   11   20   40 o   56.858   8.6835   39.252   10.960   39.252   10.960   0.0000   0.0000   56.858   8.6835  ?   ?  0.000000 8.683506 
1 1 1   11   20   41 o   24.004   9.6488   3.8044   8.1214   0.0000   0.0000   3.8044   8.1214  ?   ?    24.004   9.6488 0.000000 9.648750 
1 1 1   11   21    0 o  481.808   16.976  2677.75  187.212  2677.75  187.212   0.0000   0.0000  481.808   16.976  ?   ?  0.000000 16.97618 
1 1 1   11   21    1 o  287.394   11.784  950.552   77.474  950.552   77.474   0.0000   0.0000  287.394   11.784  ?   ?  0.000000 11.78421 
1 1 1   11   21    3 f  577.120   13.743  3829.43  181.823  3829.43  181.823   0.0000   0.0000  577.120   13.743  ?   ?  0.000000 13.74309 
1 1 1   11   21    4 o  798.684   19.085  7354.68  349.426  7354.68  349.426   0.0000   0.0000  798.684   19.085  ?   ?  0.000000 19.08451 
1 1 1   11   21    5 o  623.489   15.084  4472.17  215.599  4472.17  215.599   0.0000   0.0000  623.489   15.084  ?   ?  0.000000 15.08407 
1 1 1   11   21    6 o  455.052   11.724  2380.40  122.197  2380.40  122.197   0.0000   0.0000  455.052   11.724  ?   ?  0.000000 11.72366 
1 1 1   11   21    7 o  786.913   26.625  7189.52  479.612  7189.52  479.612   0.0000   0.0000  786.913   26.625  ?   ?  0.000000 26.62503 
1 1 1   11   21    8 o  485.694   17.737  2722.16  197.161  2722.16  197.161   0.0000   0.0000  485.694   17.737  ?   ?  0.000000 17.73737 
1 1 1   11   21    9 o  544.050   13.653  3406.22  170.144  3406.22  170.144   0.0000   0.0000  544.050   13.653  ?   ?  0.000000 13.65284 
1 1 1   11   21   10 o  274.938   8.6498  868.536   54.450  868.536   54.450   0.0000   0.0000  274.938   8.6498  ?   ?  0.000000 8.649796 
1 1 1   11   21   11 o  365.692   10.277  1537.40   86.069  1537.40   86.069   0.0000   0.0000  365.692   10.277  ?   ?  0.000000 10.27692 
1 1 1   11   21   12 o  219.742   7.5967  554.852   38.211  554.852   38.211   0.0000   0.0000  219.742   7.5967  ?   ?  0.000000 7.596713 
1 1 1   11   21   13 o  591.614   14.506  4032.91  196.731  4032.91  196.731   0.0000   0.0000  591.614   14.506  ?   ?  0.000000 14.50560 
1 1 1   11   21   14 o  169.797   6.9482  331.460   26.989  331.460   26.989   0.0000   0.0000  169.797   6.9482  ?   ?  0.000000 6.948193 
1 1 1   11   21   15 o  364.538   10.164  1529.20   84.852  1529.20   84.852   0.0000   0.0000  364.538   10.164  ?   ?  0.000000 10.16352 
1 1 1   11   21   18 o  113.705   9.5408  149.794   24.640   0.0000   0.0000  149.794   24.640  ?   ?   113.705   9.5408 0.000000 9.540782 
1 1 1   11   21   19 f  148.311   7.1160  253.293   24.123  225.883   34.650  279.077   33.606  139.577   10.916  155.429   9.4765 -15.85208 14.45529 
1 1 1   11   21   20 o  199.558   7.6634  458.498   34.993  443.833   49.869  472.722   49.115  195.847   11.154  202.225   10.632 -6.378128 15.40905 
1 1 1   11   21   21 o  201.279   7.6990  466.580   35.459  473.713   50.388  459.582   49.910  202.335   10.903  199.275   10.968 3.060516 15.46525 
1 1 1   11   21   22 o  233.576   11.585  631.932   61.837   0.0000   0.0000  631.932   61.837  ?   ?   233.576   11.585 0.000000 11.58459 
1 1 1   11   21   23 o  217.551   10.946  548.119   54.413  548.119   54.413   0.0000   0.0000  217.551   10.946  ?   ?  0.000000 10.94564 
1 1 1   11   21   24 o  104.045   9.1049  125.777   21.498  125.777   21.498   0.0000   0.0000  104.045   9.1049  ?   ?  0.000000 9.104905 
1 1 1   11   21   26 o  295.561   12.394  1016.72   83.788  1016.72   83.788   0.0000   0.0000  295.561   12.394  ?   ?  0.000000 12.39372 
1 1 1   11   21   27 o  176.464   7.1477  359.266   28.855  348.847   38.190  373.128   44.049  173.419   9.6442  179.111   10.778 -5.692719 14.46272 
1 1 1   11   21   28 o  196.842   7.4411  447.293   33.518  473.375   44.067  411.496   51.627  202.052   9.5407  187.696   12.062 14.35658 15.37936 
1 1 1   11   21   29 o  136.216   6.4063  214.104   19.949  163.027   25.160  300.573   32.736  118.335   9.3506  160.996   8.9045 -42.66054 12.91213 
1 1 1   11   21   30 o  199.874   7.1173  461.277   32.560  395.816   41.841  561.771   51.842  184.479   9.9303  219.746   10.320 -35.26697 14.32173 
1 1 1   11   21   31 o   64.642   11.670   50.187   16.657   0.0000   0.0000   50.187   16.657  ?   ?    64.642   11.670 0.000000 11.66951 
1 1 1   11   21   32 o   42.332   7.4201   21.299   6.9385   16.541   8.5276   30.618   11.935   37.076   9.8622   50.347   10.672 -13.27115 14.53142 
1 1 1   11   22    0 o  310.249   9.1556  1106.32   65.046  1106.32   65.046   0.0000   0.0000  310.249   9.1556  ?   ?  0.000000 9.155638 
1 1 1   11   22    2 o   36.769   11.532   15.351   10.815   15.351   10.815   0.0000   0.0000   36.769   11.532  ?   ?  0.000000 11.53157 
1 1 1   11   22    3 o  326.776   12.756  1229.87   95.375  1229.87   95.375   0.0000   0.0000  326.776   12.756  ?   ?  0.000000 12.75623 
1 1 1   11   22    4 o   93.916   6.8886  101.738   14.728  101.738   14.728   0.0000   0.0000   93.916   6.8886  ?   ?  0.000000 6.888649 
1 1 1   11   22    5 o  452.667   12.220  2357.50  126.692  2357.50  126.692   0.0000   0.0000  452.667   12.220  ?   ?  0.000000 12.21992 
1 1 1   11   22    6 o  425.782   11.082  2084.64  108.077  2084.64  108.077   0.0000   0.0000  425.782   11.082  ?   ?  0.000000 11.08194 
1 1 1   11   22    7 o  146.244   6.4871  245.844   21.694  245.844   21.694   0.0000   0.0000  146.244   6.4871  ?   ?  0.000000 6.487081 
1 1 1   11   22    8 o  933.898   31.402 10224.42  671.327 10224.42  671.327   0.0000   0.0000  933.898   31.402  ?   ?  0.000000 31.40173 
1 1 1   11   22    9 o  122.321   10.232  173.113   28.430  173.113   28.430   0.0000   0.0000  122.321   10.232  ?   ?  0.000000 10.23220 
1 1 1   11   22   10 o  422.408   11.303  2053.13  109.355  2053.13  109.355   0.0000   0.0000  422.408   11.303  ?   ?  0.000000 11.30311 
1 1 1   11   22   11 o  414.869   10.924  1980.48  103.800  1980.48  103.800   0.0000   0.0000  414.869   10.924  ?   ?  0.000000 10.92356 
1 1 1   11   22   12 o  284.489   8.7425  930.609   56.949  930.609   56.949   0.0000   0.0000  284.489   8.7425  ?   ?  0.000000 8.742475 
1 1 1   11   22   13 o  343.601   9.5201  1358.14   74.917  1358.14   74.917   0.0000   0.0000  343.601   9.5201  ?   ?  0.000000 9.520117 
1 1 1   11   22   14 o  410.457   10.922  1940.38  102.681  1940.38  102.681   0.0000   0.0000  410.457   10.922  ?   ?  0.000000 10.92216 
1 1 1   11   22   15 o  299.122   8.8856  1029.52   60.863  1029.52   60.863   0.0000   0.0000  299.122   8.8856  ?   ?  0.000000 8.885561 
1 1 1   11   22   16 o  193.273   7.2805  429.706   32.200  429.706   32.200   0.0000   0.0000  193.273   7.2805  ?   ?  0.000000 7.280454 
1 1 1   11   22   17 o  165.701   9.4687  317.001   35.818  317.001   35.818   0.0000   0.0000  165.701   9.4687  ?   ?  0.000000 9.468745 
1 1 1   11   22   18 o  396.891   14.880  1827.67  135.145  1827.67  135.145   0.0000   0.0000  396.891   14.880  ?   ?  0.000000 14.87990 
1 1 1   11   22   19 o  253.447   8.3136  739.799   48.238  739.799   48.238   0.0000   0.0000  253.447   8.3136  ?   ?  0.000000 8.313578 
1 1 1   11   22   20 o  345.983   14.219  1390.44  112.537  1390.44  112.537   0.0000   0.0000  345.983   14.219  ?   ?  0.000000 14.21898 
1 1 1   11   22   21 o  116.406   9.9075  157.382   26.188  157.382   26.188   0.0000   0.0000  116.406   9.9075  ?   ?  0.000000 9.907451 
1 1 1   11   22   22 o  186.956   10.702  405.045   45.675  405.045   45.675   0.0000   0.0000  186.956   10.702  ?   ?  0.000000 10.70193 
1 1 1   11   22   23 o  224.885   11.173  586.577   57.422  586.577   57.422   0.0000   0.0000  224.885   11.173  ?   ?  0.000000 11.17331 
1 1 1   11   22   25 o  191.370   10.271  424.978   44.896  424.978   44.896   0.0000   0.0000  191.370   10.271  ?   ?  0.000000 10.27142 
1 1 1   11   22   26 o  109.213   8.9124  138.671   22.120  138.671   22.120   0.0000   0.0000  109.213   8.9124  ?   ?  0.000000 8.912383 
1 1 1   11   22   27 o   57.246   8.4742   38.644   10.786   38.644   10.786   0.0000   0.0000   57.246   8.4742  ?   ?  0.000000 8.474241 
1 1 1   11   22   28 o  234.540   10.576  639.599   56.719  639.599   56.719   0.0000   0.0000  234.540   10.576  ?   ?  0.000000 10.57624 
1 1 1   11   23    1 o  229.528   7.7067  605.546   40.494  605.546   40.494   0.0000   0.0000  229.528   7.7067  ?   ?  0.000000 7.706692 
1 1 1   11   23    2 o   28.333   10.786   6.3798   9.6976   6.3798   9.6976   0.0000   0.0000   28.333   10.786  ?   ?  0.000000 10.78557 
1 1 1   11   23    3 o  172.216   9.3867  341.750   36.918  341.750   36.918   0.0000   0.0000  172.216   9.3867  ?   ?  0.000000 9.386683 
1 1 1   11   23    4 o  301.809   12.111  1049.78   83.625  1049.78   83.625   0.0000   0.0000  301.809   12.111  ?   ?  0.000000 12.11123 
1 1 1   11   23    5 o  503.768   12.541  2921.01  144.831  2921.01  144.831   0.0000   0.0000  503.768   12.541  ?   ?  0.000000 12.54100 
1 1 1   11   23    6 o  131.362   6.8816  198.584   20.651  198.584   20.651   0.0000   0.0000  131.362   6.8816  ?   ?  0.000000 6.881646 
1 1 1   11   23    7 f  292.258   8.9215  982.097   59.703  982.097   59.703   0.0000   0.0000  292.258   8.9215  ?   ?  0.000000 8.921527 
1 1 1   11   23    8 o  335.662   9.7412  1296.04   74.878  1296.04   74.878   0.0000   0.0000  335.662   9.7412  ?   ?  0.000000 9.741218 
1 1 1   11   23    9 o  483.147   17.807  2704.72  196.888  2704.72  196.888   0.0000   0.0000  483.147   17.807  ?   ?  0.000000 17.80672 
1 1 1   11   23   10 o  407.597   15.766  1922.11  147.037  1922.11  147.037   0.0000   0.0000  407.597   15.766  ?   ?  0.000000 15.76580 
1 1 1   11   23   11 o  186.342   7.6348  399.457   32.545  399.457   32.545   0.0000   0.0000  186.342   7.6348  ?   ?  0.000000 7.634831 
1 1 1   11   23   12 o  127.621   6.8880  187.548   20.077  187.548   20.077   0.0000   0.0000  127.621   6.8880  ?   ?  0.000000 6.887970 
1 1 1   11   23   13 o  621.645   15.125  4468.89  215.551  4468.89  215.551   0.0000   0.0000  621.645   15.125  ?   ?  0.000000 15.12541 
1 1 1   11   23   14 o  287.439   8.5136  950.728   56.038  950.728   56.038   0.0000   0.0000  287.439   8.5136  ?   ?  0.000000 8.513641 
1 1 1   11   23   15 o   44.217   7.5146   23.090   7.3449   23.090   7.3449   0.0000   0.0000   44.217   7.5146  ?   ?  0.000000 7.514561 
1 1 1   11   23   16 f   74.404   6.6871   64.103   11.284   64.103   11.284   0.0000   0.0000   74.404   6.6871  ?   ?  0.000000 6.687095 
1 1 1   11   23   17 o  322.929   9.2854  1201.75   68.668  1201.75   68.668   0.0000   0.0000  322.929   9.2854  ?   ?  0.000000 9.285409 
1 1 1   11   23   18 o  237.743   10.763  653.459   58.509  653.459   58.509   0.0000   0.0000  237.743   10.763  ?   ?  0.000000 10.76322 
1 1 1   11   23   19 o  418.351   15.443  2037.96  147.847  2037.96  147.847   0.0000   0.0000  418.351   15.443  ?   ?  0.000000 15.44250 
1 1 1   11   23   20 o  258.513   8.3122  770.270   49.196  770.270   49.196   0.0000   0.0000  258.513   8.3122  ?   ?  0.000000 8.312181 
1 1 1   11   23   21 o  139.136   8.9926  224.092   28.529  224.092   28.529   0.0000   0.0000  139.136   8.9926  ?   ?  0.000000 8.992580 
1 1 1   11   23   22 o  189.204   7.2696  412.635   31.473  412.635   31.473   0.0000   0.0000  189.204   7.2696  ?   ?  0.000000 7.269633 
1 1 1   11   23   23 o   37.741   9.2491   17.098   7.9389   17.098   7.9389   0.0000   0.0000   37.741   9.2491  ?   ?  0.000000 9.249113 
1 1 1   11   23   24 o   87.958   9.3199   90.372   18.507   90.372   18.507   0.0000   0.0000   87.958   9.3199  ?   ?  0.000000 9.319918 
1 1 1   11   23   25 o  141.293   9.5354  231.931   30.705  231.931   30.705   0.0000   0.0000  141.293   9.5354  ?   ?  0.000000 9.535398 
1 1 1   11   23   26 o   53.616   9.0232   34.122   10.697   34.122   10.697   0.0000   0.0000   53.616   9.0232  ?   ?  0.000000 9.023250 
1 1 1   11   23   27 o  109.851   8.6935  140.346   21.714  140.346   21.714   0.0000   0.0000  109.851   8.6935  ?   ?  0.000000 8.693532 
1 1 1   11   23   28 o  193.836   9.7238  436.691   43.070  436.691   43.070   0.0000   0.0000  193.836   9.7238  ?   ?  0.000000 9.723752 
1 1 1   11   24    0 f  306.648   8.8743  1081.89   62.318  1081.89   62.318   0.0000   0.0000  306.648   8.8743  ?   ?  0.000000 8.874287 
1 1 1   11   24    1 o  417.812   10.814  2010.66  103.495  2010.66  103.495   0.0000   0.0000  417.812   10.814  ?   ?  0.000000 10.81446 
1 1 1   11   24    2 o  296.118   8.7678  1008.65   59.453  1008.65   59.453   0.0000   0.0000  296.118   8.7678  ?   ?  0.000000 8.767762 
1 1 1   11   24    3 o  309.602   9.0402  1102.70   64.094  1102.70   64.094   0.0000   0.0000  309.602   9.0402  ?   ?  0.000000 9.040235 
1 1 1   11   24    4 o  431.273   15.575  2152.26  153.732  2152.26  153.732   0.0000   0.0000  431.273   15.575  ?   ?  0.000000 15.57501 
1 1 1   11   24    5 o  388.879   14.404  1748.02  128.188  1748.02  128.188   0.0000   0.0000  388.879   14.404  ?   ?  0.000000 14.40406 
1 1 1   11   24    6 o  151.502   7.2606  264.173   25.143  264.173   25.143   0.0000   0.0000  151.502   7.2606  ?   ?  0.000000 7.260552 
1 1 1   11   24    7 o  146.357   7.2748  246.590   24.332  246.590   24.332   0.0000   0.0000  146.357   7.2748  ?   ?  0.000000 7.274796 
1 1 1   11   24    8 o  365.069   10.339  1534.81   86.439  1534.81   86.439   0.0000   0.0000  365.069   10.339  ?   ?  0.000000 10.33887 
1 1 1   11   24    9 o  481.675   12.536  2677.02  138.303  2677.02  138.303   0.0000   0.0000  481.675   12.536  ?   ?  0.000000 12.53566 
1 1 1   11   24   10 o  314.464   13.494  1143.74   97.051  1143.74   97.051   0.0000   0.0000  314.464   13.494  ?   ?  0.000000 13.49396 
1 1 1   11   24   11 o   34.223   11.883   12.098   11.393   12.098   11.393   0.0000   0.0000   34.223   11.883  ?   ?  0.000000 11.88259 
1 1 1   11   24   12 o  100.449   6.7910  116.416   15.546  116.416   15.546   0.0000   0.0000  100.449   6.7910  ?   ?  0.000000 6.791027 
1 1 1   11   24   13 o  280.579   8.6035  906.357   55.273  906.357   55.273   0.0000   0.0000  280.579   8.6035  ?   ?  0.000000 8.603496 
1 1 1   11   24   14 o  352.802   9.8721  1434.78   79.765  1434.78   79.765   0.0000   0.0000  352.802   9.8721  ?   ?  0.000000 9.872128 
1 1 1   11   24   15 o  134.311   6.5052  207.726   19.970  207.726   19.970   0.0000   0.0000  134.311   6.5052  ?   ?  0.000000 6.505221 
1 1 1   11   24   16 o  276.002   8.3384  877.443   52.698  877.443   52.698   0.0000   0.0000  276.002   8.3384  ?   ?  0.000000 8.338373 
1 1 1   11   24   17 o  396.790   10.868  1819.03   98.762  1819.03   98.762   0.0000   0.0000  396.790   10.868  ?   ?  0.000000 10.86775 
1 1 1   11   24   18 o  188.579   9.6085  411.113   41.401  411.113   41.401   0.0000   0.0000  188.579   9.6085  ?   ?  0.000000 9.608526 
1 1 1   11   24   19 o  280.732   11.661  913.404   74.880  913.404   74.880   0.0000   0.0000  280.732   11.661  ?   ?  0.000000 11.66061 
1 1 1   11   24   20 o  241.117   8.0510  670.386   44.439  670.386   44.439   0.0000   0.0000  241.117   8.0510  ?   ?  0.000000 8.050979 
1 1 1   11   24   21 o  115.424   6.3858  153.689   16.831  153.689   16.831   0.0000   0.0000  115.424   6.3858  ?   ?  0.000000 6.385759 
1 1 1   11   24   22 o  181.213   7.0097  378.606   29.065  378.606   29.065   0.0000   0.0000  181.213   7.0097  ?   ?  0.000000 7.009660 
1 1 1   11   24   24 f  330.509   9.3796  1264.45   70.995  1264.45   70.995   0.0000   0.0000  330.509   9.3796  ?   ?  0.000000 9.379599 
1 1 1   11   24   25 o  103.759   9.2051  125.499   21.669  125.499   21.669   0.0000   0.0000  103.759   9.2051  ?   ?  0.000000 9.205137 
1 1 1   11   24   26 o   92.315   8.9472   99.481   18.698   99.481   18.698   0.0000   0.0000   92.315   8.9472  ?   ?  0.000000 8.947243 
1 1 1   11   24   27 o  199.111   10.193  461.458   46.370  461.458   46.370   0.0000   0.0000  199.111   10.193  ?   ?  0.000000 10.19280 
1 1 1   11   24   28 o   76.547   8.5247   68.638   14.706   68.638   14.706   0.0000   0.0000   76.547   8.5247  ?   ?  0.000000 8.524736 
1 1 1   11   25    0 f   43.478   9.5251   22.604   9.2305   22.604   9.2305   0.0000   0.0000   43.478   9.5251  ?   ?  0.000000 9.525068 
1 1 1   11   25    1 f  156.717   6.9563  282.679   24.929  282.679   24.929   0.0000   0.0000  156.717   6.9563  ?   ?  0.000000 6.956252 
1 1 1   11   25    2 o  361.004   10.051  1501.59   83.102  1501.59   83.102   0.0000   0.0000  361.004   10.051  ?   ?  0.000000 10.05136 
1 1 1   11   25    3 o  387.598   10.383  1731.25   92.175  1731.25   92.175   0.0000   0.0000  387.598   10.383  ?   ?  0.000000 10.38307 
1 1 1   11   25    4 o  173.104   7.2632  344.847   28.759  344.847   28.759   0.0000   0.0000  173.104   7.2632  ?   ?  0.000000 7.263160 
1 1 1   11   25    5 f  244.511   10.862  690.091   60.735  690.091   60.735   0.0000   0.0000  244.511   10.862  ?   ?  0.000000 10.86241 
1 1 1   11   25    6 o  135.640   9.3179  212.666   28.798  212.666   28.798   0.0000   0.0000  135.640   9.3179  ?   ?  0.000000 9.317893 
1 1 1   11   25    7 o   32.037   11.739   9.4624   11.269   9.4624   11.269   0.0000   0.0000   32.037   11.739  ?   ?  0.000000 11.73903 
1 1 1   11   25    8 o   86.648   7.4307   86.902   14.618   86.902   14.618   0.0000   0.0000   86.648   7.4307  ?   ?  0.000000 7.430678 
1 1 1   11   25    9 o  221.559   7.6654  564.887   38.875  564.887   38.875   0.0000   0.0000  221.559   7.6654  ?   ?  0.000000 7.665377 
1 1 1   11   25   10 o  257.449   8.2622  763.027   48.700  763.027   48.700   0.0000   0.0000  257.449   8.2622  ?   ?  0.000000 8.262242 
1 1 1   11   25   11 o  261.827   12.393  793.644   74.176  793.644   74.176   0.0000   0.0000  261.827   12.393  ?   ?  0.000000 12.39331 
1 1 1   11   25   12 o   78.304   10.900   72.059   19.036   72.059   19.036   0.0000   0.0000   78.304   10.900  ?   ?  0.000000 10.89959 
1 1 1   11   25   13 o  248.805   8.1328  712.955   46.325  712.955   46.325   0.0000   0.0000  248.805   8.1328  ?   ?  0.000000 8.132802 
1 1 1   11   25   14 o  215.343   7.5378  533.978   37.154  533.978   37.154   0.0000   0.0000  215.343   7.5378  ?   ?  0.000000 7.537760 
1 1 1   11   25   15 o  135.912   6.6441  212.821   20.638  212.821   20.638   0.0000   0.0000  135.912   6.6441  ?   ?  0.000000 6.644057 
1 1 1   11   25   16 o  213.101   7.6416  523.197   37.271  523.197   37.271   0.0000   0.0000  213.101   7.6416  ?   ?  0.000000 7.641593 
1 1 1   11   25   17 o  255.065   8.3018  750.094   48.478  750.094   48.478   0.0000   0.0000  255.065   8.3018  ?   ?  0.000000 8.301806 
1 1 1   11   25   18 o  208.185   7.5145  499.521   35.805  499.521   35.805   0.0000   0.0000  208.185   7.5145  ?   ?  0.000000 7.514543 
1 1 1   11   25   19 o  159.962   9.0003  296.137   32.871  296.137   32.871   0.0000   0.0000  159.962   9.0003  ?   ?  0.000000 9.000319 
1 1 1   11   25   20 o  153.127   8.8741  271.506   31.018  271.506   31.018   0.0000   0.0000  153.127   8.8741  ?   ?  0.000000 8.874051 
1 1 1   11   25   21 o  124.029   6.5174  177.515   18.466  177.515   18.466   0.0000   0.0000  124.029   6.5174  ?   ?  0.000000 6.517433 
1 1 1   11   25   22 o  243.638   12.018  691.902   66.917  691.902   66.917   0.0000   0.0000  243.638   12.018  ?   ?  0.000000 12.01805 
1 1 1   11   25   23 o  158.194   6.7271  288.749   24.340  288.749   24.340   0.0000   0.0000  158.194   6.7271  ?   ?  0.000000 6.727126 
1 1 1   11   25   24 o  178.006   6.9078  365.702   28.135  365.702   28.135   0.0000   0.0000  178.006   6.9078  ?   ?  0.000000 6.907760 
1 1 1   11   25   25 o  172.295   10.182  345.617   40.036  345.617   40.036   0.0000   0.0000  172.295   10.182  ?   ?  0.000000 10.18175 
1 1 1   11   25   28 o  136.799   8.8559  217.934   27.623  217.934   27.623   0.0000   0.0000  136.799   8.8559  ?   ?  0.000000 8.855930 
1 1 1   11   26    0 o  127.380   6.5479  186.926   19.057  186.926   19.057   0.0000   0.0000  127.380   6.5479  ?   ?  0.000000 6.547921 
1 1 1   11   26    1 o  208.378   7.3607  499.818   35.107  499.818   35.107   0.0000   0.0000  208.378   7.3607  ?   ?  0.000000 7.360721 
1 1 1   11   26    2 o  176.378   7.0960  358.127   28.633  358.127   28.633   0.0000   0.0000  176.378   7.0960  ?   ?  0.000000 7.096008 
1 1 1   11   26    3 o  292.676   8.8301  986.825   59.178  986.825   59.178   0.0000   0.0000  292.676   8.8301  ?   ?  0.000000 8.830149 
1 1 1   11   26    4 o  253.374   8.3495  739.374   48.432  739.374   48.432   0.0000   0.0000  253.374   8.3495  ?   ?  0.000000 8.349514 
1 1 1   11   26    5 o  332.611   9.6967  1275.47   73.858  1275.47   73.858   0.0000   0.0000  332.611   9.6967  ?   ?  0.000000 9.696675 
1 1 1   11   26    6 o   42.780   12.953   21.295   13.792   21.295   13.792   0.0000   0.0000   42.780   12.953  ?   ?  0.000000 12.95321 
1 1 1   11   26    7 o  265.919   11.355  817.638   69.059  817.638   69.059   0.0000   0.0000  265.919   11.355  ?   ?  0.000000 11.35455 
1 1 1   11   26    8 o  644.934   15.625  4831.98  231.012  4831.98  231.012   0.0000   0.0000  644.934   15.625  ?   ?  0.000000 15.62501 
1 1 1   11   26    9 o  488.399   12.846  2761.60  143.699  2761.60  143.699   0.0000   0.0000  488.399   12.846  ?   ?  0.000000 12.84568 
1 1 1   11   26   10 o   58.140   8.2000   39.657   10.626   39.657   10.626   0.0000   0.0000   58.140   8.2000  ?   ?  0.000000 8.200040 
1 1 1   11   26   11 o  166.707   7.1880  320.141   27.406  320.141   27.406   0.0000   0.0000  166.707   7.1880  ?   ?  0.000000 7.188012 
1 1 1   11   26   13 o  132.137   10.556  202.861   31.709  202.861   31.709   0.0000   0.0000  132.137   10.556  ?   ?  0.000000 10.55576 
1 1 1   11   26   14 o  229.366   8.0364  606.430   42.191  606.430   42.191   0.0000   0.0000  229.366   8.0364  ?   ?  0.000000 8.036371 
1 1 1   11   26   15 o  161.441   6.8135  300.273   25.160  300.273   25.160   0.0000   0.0000  161.441   6.8135  ?   ?  0.000000 6.813469 
1 1 1   11   26   16 o  136.630   6.6754  215.205   20.845  215.205   20.845   0.0000   0.0000  136.630   6.6754  ?   ?  0.000000 6.675359 
1 1 1   11   26   17 o  219.956   7.5862  557.808   38.195  557.808   38.195   0.0000   0.0000  219.956   7.5862  ?   ?  0.000000 7.586165 
1 1 1   11   26   18 o   22.920   7.7141   5.6491   4.7938   5.6491   4.7938   0.0000   0.0000   22.920   7.7141  ?   ?  0.000000 7.714061 
1 1 1   11   26   19 o  157.635   8.9018  287.824   32.038  287.824   32.038   0.0000   0.0000  157.635   8.9018  ?   ?  0.000000 8.901834 
1 1 1   11   26   20 o  263.789   11.139  808.903   67.210  808.903   67.210   0.0000   0.0000  263.789   11.139  ?   ?  0.000000 11.13935 
1 1 1   11   26   22 o  183.834   6.9542  390.013   29.254  390.013   29.254   0.0000   0.0000  183.834   6.9542  ?   ?  0.000000 6.954215 
1 1 1   11   26   23 o  124.999   10.210  182.457   29.004  182.457   29.004   0.0000   0.0000  124.999   10.210  ?   ?  0.000000 10.21036 
1 1 1   11   26   24 o  103.054   6.1847  122.739   14.544  122.739   14.544   0.0000   0.0000  103.054   6.1847  ?   ?  0.000000 6.184657 
1 1 1   11   26   25 o   50.014   9.9697   30.045   11.029   30.045   11.029   0.0000   0.0000   50.014   9.9697  ?   ?  0.000000 9.969714 
1 1 1   11   26   27 o   61.368   9.6478   44.804   13.125   44.804   13.125   0.0000   0.0000   61.368   9.6478  ?   ?  0.000000 9.647756 
1 1 1   11   27    0 o   42.898   13.624   21.002   15.053   21.002   15.053   0.0000   0.0000   42.898   13.624  ?   ?  0.000000 13.62402 
1 1 1   11   27    1 o   29.218   9.4756   9.5182   7.2543   9.5182   7.2543   0.0000   0.0000   29.218   9.4756  ?   ?  0.000000 9.475582 
1 1 1   11   27    2 o  161.420   6.9529  300.161   25.669  300.161   25.669   0.0000   0.0000  161.420   6.9529  ?   ?  0.000000 6.952886 
1 1 1   11   27    3 o  255.077   12.685  755.339   73.945  755.339   73.945   0.0000   0.0000  255.077   12.685  ?   ?  0.000000 12.68531 
1 1 1   11   27    4 o  343.047   9.8300  1358.35   77.225  1358.35   77.225   0.0000   0.0000  343.047   9.8300  ?   ?  0.000000 9.829959 
1 1 1   11   27    5 o  148.884   7.2506  255.532   24.672  255.532   24.672   0.0000   0.0000  148.884   7.2506  ?   ?  0.000000 7.250553 
1 1 1   11   27    6 o  372.075   10.040  1598.28   85.557  1598.28   85.557   0.0000   0.0000  372.075   10.040  ?   ?  0.000000 10.03977 
1 1 1   11   27    7 o  455.597   16.397  2423.87  170.979  2423.87  170.979   0.0000   0.0000  455.597   16.397  ?   ?  0.000000 16.39722 
1 1 1   11   27    8 o  219.206   10.363  555.915   51.927  555.915   51.927   0.0000   0.0000  219.206   10.363  ?   ?  0.000000 10.36265 
1 1 1   11   27    9 o  339.192   9.7322  1328.29   75.597  1328.29   75.597   0.0000   0.0000  339.192   9.7322  ?   ?  0.000000 9.732160 
1 1 1   11   27   10 o   28.808   9.7984   8.8326   7.7352   8.8326   7.7352   0.0000   0.0000   28.808   9.7984  ?   ?  0.000000 9.798356 
1 1 1   11   27   11 o  137.822   6.8368  218.980   21.533  218.980   21.533   0.0000   0.0000  137.822   6.8368  ?   ?  0.000000 6.836752 
1 1 1   11   27   12 o  119.025   6.8894  163.492   18.718  163.492   18.718   0.0000   0.0000  119.025   6.8894  ?   ?  0.000000 6.889390 
1 1 1   11   27   13 o   94.392   10.545  104.240   22.428  104.240   22.428   0.0000   0.0000   94.392   10.545  ?   ?  0.000000 10.54467 
1 1 1   11   27   14 o   17.706   7.9236  -2.9487   6.6089  -2.9487   6.6089   0.0000   0.0000   17.706   7.9236  ?   ?  0.000000 7.923550 
1 1 1   11   27   15 o  340.481   9.9347  1341.00   77.461  1341.00   77.461   0.0000   0.0000  340.481   9.9347  ?   ?  0.000000 9.934731 
1 1 1   11   27   16 o   95.776   6.3624  105.988   13.890  105.988   13.890   0.0000   0.0000   95.776   6.3624  ?   ?  0.000000 6.362401 
1 1 1   11   27   17 o  252.583   8.0126  736.464   46.337  736.464   46.337   0.0000   0.0000  252.583   8.0126  ?   ?  0.000000 8.012558 
1 1 1   11   27   18 o   99.525   6.3739  114.464   14.466  114.464   14.466   0.0000   0.0000   99.525   6.3739  ?   ?  0.000000 6.373876 
1 1 1   11   27   19 o   83.256   6.3769   80.257   12.078   80.257   12.078   0.0000   0.0000   83.256   6.3769  ?   ?  0.000000 6.376935 
1 1 1   11   27   22 f  134.539   6.5489  209.058   20.138  209.058   20.138   0.0000   0.0000  134.539   6.5489  ?   ?  0.000000 6.548906 
1 1 1   11   27   23 o  182.209   11.002  387.856   45.741  387.856   45.741   0.0000   0.0000  182.209   11.002  ?   ?  0.000000 11.00184 
1 1 1   11   27   24 o   23.708   7.0635   6.5635   4.1256   6.5635   4.1256   0.0000   0.0000   23.708   7.0635  ?   ?  0.000000 7.063457 
1 1 1   11   27   25 o   83.683   9.6044   82.398   18.091   82.398   18.091   0.0000   0.0000   83.683   9.6044  ?   ?  0.000000 9.604373 
1 1 1   11   27   26 o  171.849   10.368  345.576   40.655  345.576   40.655   0.0000   0.0000  171.849   10.368  ?   ?  0.000000 10.36789 
1 1 1   11   28    0 o   93.690   11.850  103.315   24.884  103.315   24.884   0.0000   0.0000   93.690   11.850  ?   ?  0.000000 11.85030 
1 1 1   11   28    1 o  331.707   14.081  1283.19  106.832  1283.19  106.832   0.0000   0.0000  331.707   14.081  ?   ?  0.000000 14.08113 
1 1 1   11   28    2 o  101.781   7.8106  119.996   18.085  119.996   18.085   0.0000   0.0000  101.781   7.8106  ?   ?  0.000000 7.810610 
1 1 1   11   28    3 o   97.515   7.6431  110.147   16.950  110.147   16.950   0.0000   0.0000   97.515   7.6431  ?   ?  0.000000 7.643123 
1 1 1   11   28    4 o   31.557   11.347   9.7026   10.462   9.7026   10.462   0.0000   0.0000   31.557   11.347  ?   ?  0.000000 11.34651 
1 1 1   11   28    5 o  218.740   7.8900  551.734   39.499  551.734   39.499   0.0000   0.0000  218.740   7.8900  ?   ?  0.000000 7.889985 
1 1 1   11   28    6 o   90.751   7.8262   95.534   16.123   95.534   16.123   0.0000   0.0000   90.751   7.8262  ?   ?  0.000000 7.826184 
1 1 1   11   28    7 o  181.818   7.4925  381.180   31.162  381.180   31.162   0.0000   0.0000  181.818   7.4925  ?   ?  0.000000 7.492492 
1 1 1   11   28    8 o  350.494   13.452  1429.86  107.886  1429.86  107.886   0.0000   0.0000  350.494   13.452  ?   ?  0.000000 13.45212 
1 1 1   11   28    9 o  197.170   9.8273  450.091   44.280  450.091   44.280   0.0000   0.0000  197.170   9.8273  ?   ?  0.000000 9.827341 
1 1 1   11   28   10 o   74.501   8.2002   64.725   13.774   64.725   13.774   0.0000   0.0000   74.501   8.2002  ?   ?  0.000000 8.200190 
1 1 1   11   28   11 o  116.146   7.0244  155.816   18.616  155.816   18.616   0.0000   0.0000  116.146   7.0244  ?   ?  0.000000 7.024395 
1 1 1   11   28   12 o   83.057   7.2366   80.021   13.641   80.021   13.641   0.0000   0.0000   83.057   7.2366  ?   ?  0.000000 7.236555 
1 1 1   11   28   13 o  142.710   6.9315  235.000   22.609  235.000   22.609   0.0000   0.0000  142.710   6.9315  ?   ?  0.000000 6.931507 
1 1 1   11   28   14 f  165.990   11.003  320.797   41.632  320.797   41.632   0.0000   0.0000  165.990   11.003  ?   ?  0.000000 11.00290 
1 1 1   11   28   15 o  110.200   10.661  142.033   26.596  142.033   26.596   0.0000   0.0000  110.200   10.661  ?   ?  0.000000 10.66062 
1 1 1   11   28   16 o   73.305   7.0851   62.484   11.758   62.484   11.758   0.0000   0.0000   73.305   7.0851  ?   ?  0.000000 7.085055 
1 1 1   11   28   17 o   85.176   6.4544   84.011   12.509   84.011   12.509   0.0000   0.0000   85.176   6.4544  ?   ?  0.000000 6.454409 
1 1 1   11   28   18 o  146.107   6.6477  246.431   22.208  246.431   22.208   0.0000   0.0000  146.107   6.6477  ?   ?  0.000000 6.647671 
1 1 1   11   28   20 f   82.791   6.2779   79.400   11.826   79.400   11.826   0.0000   0.0000   82.791   6.2779  ?   ?  0.000000 6.277939 
1 1 1   11   28   21 o  118.845   8.2332  164.080   22.292  164.080   22.292   0.0000   0.0000  118.845   8.2332  ?   ?  0.000000 8.233160 
1 1 1   11   28   22 o   42.551   8.5616   21.697   8.0620   21.697   8.0620   0.0000   0.0000   42.551   8.5616  ?   ?  0.000000 8.561563 
1 1 1   11   28   23 o   61.199   6.3453   43.637   8.7731   43.637   8.7731   0.0000   0.0000   61.199   6.3453  ?   ?  0.000000 6.345305 
1 1 1   11   28   24 o   79.853   6.0288   73.920   10.955   73.920   10.955   0.0000   0.0000   79.853   6.0288  ?   ?  0.000000 6.028813 
1 1 1   11   28   25 o   34.939   11.946   13.258   11.500   13.258   11.500   0.0000   0.0000   34.939   11.946  ?   ?  0.000000 11.94592 
1 1 1   11   28   26 o  194.312   10.827  443.460   48.039  443.460   48.039   0.0000   0.0000  194.312   10.827  ?   ?  0.000000 10.82709 
1 1 1   11   28   27 o   64.322   9.7069   49.374   13.868   49.374   13.868   0.0000   0.0000   64.322   9.7069  ?   ?  0.000000 9.706921 
1 1 1   11   29    0 o  197.166   7.3209  448.453   33.032  448.453   33.032   0.0000   0.0000  197.166   7.3209  ?   ?  0.000000 7.320893 
1 1 1   11   29    1 o   49.982   17.368   26.713   24.342   26.713   24.342   0.0000   0.0000   49.982   17.368  ?   ?  0.000000 17.36768 
1 1 1   11   29    2 o   46.012   16.950   20.053   23.547   20.053   23.547   0.0000   0.0000   46.012   16.950  ?   ?  0.000000 16.95046 
1 1 1   11   29    3 o  130.543   7.2599  196.853   21.640  196.853   21.640   0.0000   0.0000  130.543   7.2599  ?   ?  0.000000 7.259864 
1 1 1   11   29    4 o  207.038   7.6946  494.583   36.457  494.583   36.457   0.0000   0.0000  207.038   7.6946  ?   ?  0.000000 7.694639 
1 1 1   11   29    5 f  314.132   9.2371  1140.60   66.447  1140.60   66.447   0.0000   0.0000  314.132   9.2371  ?   ?  0.000000 9.237072 
1 1 1   11   29    6 o  157.649   7.2119  286.779   25.995  286.779   25.995   0.0000   0.0000  157.649   7.2119  ?   ?  0.000000 7.211950 
1 1 1   11   29    7 o   96.411   7.3811  107.678   16.189  107.678   16.189   0.0000   0.0000   96.411   7.3811  ?   ?  0.000000 7.381114 
1 1 1   11   29    8 o  210.716   7.7289  512.382   37.272  512.382   37.272   0.0000   0.0000  210.716   7.7289  ?   ?  0.000000 7.728911 
1 1 1   11   29    9 o  155.785   9.3503  281.428   33.239  281.428   33.239   0.0000   0.0000  155.785   9.3503  ?   ?  0.000000 9.350326 
1 1 1   11   29   10 o  126.134   9.1390  184.763   26.247  184.763   26.247   0.0000   0.0000  126.134   9.1390  ?   ?  0.000000 9.139011 
1 1 1   11   29   11 o  335.974   9.7979  1307.25   75.383  1307.25   75.383   0.0000   0.0000  335.974   9.7979  ?   ?  0.000000 9.797852 
1 1 1   11   29   12 o  276.314   8.8236  882.999   55.820  882.999   55.820   0.0000   0.0000  276.314   8.8236  ?   ?  0.000000 8.823645 
1 1 1   11   29   13 o  110.925   6.9944  142.322   17.696  142.322   17.696   0.0000   0.0000  110.925   6.9944  ?   ?  0.000000 6.994408 
1 1 1   11   29   14 o  174.605   11.266  355.769   44.854  355.769   44.854   0.0000   0.0000  174.605   11.266  ?   ?  0.000000 11.26612 
1 1 1   11   29   15 o   97.086   10.837  110.796   23.709  110.796   23.709   0.0000   0.0000   97.086   10.837  ?   ?  0.000000 10.83720 
1 1 1   11   29   16 o  187.207   7.3192  404.891   31.351  404.891   31.351   0.0000   0.0000  187.207   7.3192  ?   ?  0.000000 7.319182 
1 1 1   11   29   17 o  200.231   7.4709  463.357   34.233  463.357   34.233   0.0000   0.0000  200.231   7.4709  ?   ?  0.000000 7.470896 
1 1 1   11   29   19 o  100.155   6.4746  116.092   14.786  116.092   14.786   0.0000   0.0000  100.155   6.4746  ?   ?  0.000000 6.474632 
1 1 1   11   29   20 o  186.298   7.2128  401.265   30.746  401.265   30.746   0.0000   0.0000  186.298   7.2128  ?   ?  0.000000 7.212783 
1 1 1   11   29   21 o   95.481   7.9848  106.183   17.318  106.183   17.318   0.0000   0.0000   95.481   7.9848  ?   ?  0.000000 7.984818 
1 1 1   11   29   22 o   54.892   8.1539   35.629   9.9493   35.629   9.9493   0.0000   0.0000   54.892   8.1539  ?   ?  0.000000 8.153855 
1 1 1   11   29   23 o   81.610   6.0915   77.235   11.314   77.235   11.314   0.0000   0.0000   81.610   6.0915  ?   ?  0.000000 6.091533 
1 1 1   11   29   24 o   33.492   8.7658   13.508   6.8074   13.508   6.8074   0.0000   0.0000   33.492   8.7658  ?   ?  0.000000 8.765843 
1 1 1   11   29   25 o  233.334   11.994  643.344   63.943  643.344   63.943   0.0000   0.0000  233.334   11.994  ?   ?  0.000000 11.99441 
1 1 1   11   29   26 o   48.775   7.1418   28.139   7.7490   28.139   7.7490   0.0000   0.0000   48.775   7.1418  ?   ?  0.000000 7.141795 
1 1 1   11   30    0 o  204.116   10.295  484.495   48.016  484.495   48.016   0.0000   0.0000  204.116   10.295  ?   ?  0.000000 10.29461 
1 1 1   11   30    1 o  279.973   8.6819  906.821   55.655  906.821   55.655   0.0000   0.0000  279.973   8.6819  ?   ?  0.000000 8.681940 
1 1 1   11   30    2 f  165.361   12.223  320.160   46.007  320.160   46.007   0.0000   0.0000  165.361   12.223  ?   ?  0.000000 12.22275 
1 1 1   11   30    3 o  126.527   12.118  188.008   34.720  188.008   34.720   0.0000   0.0000  126.527   12.118  ?   ?  0.000000 12.11784 
1 1 1   11   30    4 o  133.300   7.3441  205.452   22.356  205.452   22.356   0.0000   0.0000  133.300   7.3441  ?   ?  0.000000 7.344102 
1 1 1   11   30    5 o  193.762   7.6620  433.691   33.967  433.691   33.967   0.0000   0.0000  193.762   7.6620  ?   ?  0.000000 7.662040 
1 1 1   11   30    6 o   78.615   8.0172   72.052   14.247   72.052   14.247   0.0000   0.0000   78.615   8.0172  ?   ?  0.000000 8.017212 
1 1 1   11   30    7 f  131.857   7.2831  201.026   21.929  201.026   21.929   0.0000   0.0000  131.857   7.2831  ?   ?  0.000000 7.283096 
1 1 1   11   30    8 o  149.226   7.1232  257.234   24.297  257.234   24.297   0.0000   0.0000  149.226   7.1232  ?   ?  0.000000 7.123151 
1 1 1   11   30    9 o   40.231   11.338   19.327   10.903   19.327   10.903   0.0000   0.0000   40.231   11.338  ?   ?  0.000000 11.33801 
1 1 1   11   30   10 o   66.856   10.890   53.202   16.116   53.202   16.116   0.0000   0.0000   66.856   10.890  ?   ?  0.000000 10.88963 
1 1 1   11   30   11 o   49.388   9.8293   29.245   10.737   29.245   10.737   0.0000   0.0000   49.388   9.8293  ?   ?  0.000000 9.829349 
1 1 1   11   30   12 f  184.047   7.4722  391.489   31.461  391.489   31.461   0.0000   0.0000  184.047   7.4722  ?   ?  0.000000 7.472188 
1 1 1   11   30   13 o  313.922   9.5373  1143.22   68.556  1143.22   68.556   0.0000   0.0000  313.922   9.5373  ?   ?  0.000000 9.537335 
1 1 1   11   30   14 o   77.902   7.1603   70.591   12.644   70.591   12.644   0.0000   0.0000   77.902   7.1603  ?   ?  0.000000 7.160273 
1 1 1   11   30   15 o   39.929   12.251   18.680   12.283   18.680   12.283   0.0000   0.0000   39.929   12.251  ?   ?  0.000000 12.25085 
1 1 1   11   30   16 o   86.631   11.147   88.819   21.624   88.819   21.624   0.0000   0.0000   86.631   11.147  ?   ?  0.000000 11.14657 
1 1 1   11   30   17 o  123.699   11.075  179.706   31.075  179.706   31.075   0.0000   0.0000  123.699   11.075  ?   ?  0.000000 11.07545 
1 1 1   11   30   18 o   59.442   6.7684   41.279   9.0590   41.279   9.0590   0.0000   0.0000   59.442   6.7684  ?   ?  0.000000 6.768419 
1 1 1   11   30   19 o  199.778   7.4101  461.849   33.878  461.849   33.878   0.0000   0.0000  199.778   7.4101  ?   ?  0.000000 7.410139 
1 1 1   11   30   20 o  136.703   6.6164  216.174   20.673  216.174   20.673   0.0000   0.0000  136.703   6.6164  ?   ?  0.000000 6.616428 
1 1 1   11   30   21 o  113.354   6.3580  148.735   16.455  148.735   16.455   0.0000   0.0000  113.354   6.3580  ?   ?  0.000000 6.357996 
1 1 1   11   30   22 o   59.616   8.0461   41.923   10.716   41.923   10.716   0.0000   0.0000   59.616   8.0461  ?   ?  0.000000 8.046064 
1 1 1   11   30   23 o  101.147   8.2280  119.523   18.914  119.523   18.914   0.0000   0.0000  101.147   8.2280  ?   ?  0.000000 8.227966 
1 1 1   11   30   24 o  133.742   6.7562  207.525   20.647  207.525   20.647   0.0000   0.0000  133.742   6.7562  ?   ?  0.000000 6.756176 
1 1 1   11   30   25 o   68.716   6.8742   55.254   10.684   55.254   10.684   0.0000   0.0000   68.716   6.8742  ?   ?  0.000000 6.874239 
1 1 1   11   30   26 o   9.5764   4.7765 -11.1293   4.2377 -11.1293   4.2377   0.0000   0.0000   9.5764   4.7765  ?   ?  0.000000 4.776462 
1 1 1   11   31    0 o  101.089   9.8214  119.715   22.474  119.715   22.474   0.0000   0.0000  101.089   9.8214  ?   ?  0.000000 9.821405 
1 1 1   11   31    1 o   21.546   9.7708  -5.9646   10.437  -5.9646   10.437   0.0000   0.0000   21.546   9.7708  ?   ?  0.000000 9.770816 
1 1 1   11   31    2 o  295.159   9.1237  1010.19   61.660  1010.19   61.660   0.0000   0.0000  295.159   9.1237  ?   ?  0.000000 9.123670 
1 1 1   11   31    3 o  207.062   12.176  502.305   57.544  502.305   57.544   0.0000   0.0000  207.062   12.176  ?   ?  0.000000 12.17645 
1 1 1   11   31    4 o   62.588   17.272   48.052   25.591   48.052   25.591   0.0000   0.0000   62.588   17.272  ?   ?  0.000000 17.27230 
1 1 1   11   31    5 f   32.527   12.014   9.7787   11.843   9.7787   11.843   0.0000   0.0000   32.527   12.014  ?   ?  0.000000 12.01431 
1 1 1   11   31    6 o   45.854   10.814   25.420   11.182   25.420   11.182   0.0000   0.0000   45.854   10.814  ?   ?  0.000000 10.81395 
1 1 1   11   31    7 o  142.674   7.0881  235.385   23.111  235.385   23.111   0.0000   0.0000  142.674   7.0881  ?   ?  0.000000 7.088124 
1 1 1   11   31    8 o  111.412   7.3993  143.894   18.791  143.894   18.791   0.0000   0.0000  111.412   7.3993  ?   ?  0.000000 7.399254 
1 1 1   11   31    9 o   87.596   7.7498   89.309   15.402   89.309   15.402   0.0000   0.0000   87.596   7.7498  ?   ?  0.000000 7.749826 
1 1 1   11   31   10 o  167.460   7.4656  324.421   28.588  324.421   28.588   0.0000   0.0000  167.460   7.4656  ?   ?  0.000000 7.465607 
1 1 1   11   31   11 o   72.439   9.6931   61.941   15.693   61.941   15.693   0.0000   0.0000   72.439   9.6931  ?   ?  0.000000 9.693087 
1 1 1   11   31   12 o   53.988   9.8967   34.879   11.797   34.879   11.797   0.0000   0.0000   53.988   9.8967  ?   ?  0.000000 9.896659 
1 1 1   11   31   13 o  191.164   7.4384  422.733   32.535  422.733   32.535   0.0000   0.0000  191.164   7.4384  ?   ?  0.000000 7.438429 
1 1 1   11   31   14 o  114.850   6.7868  152.707   17.789  152.707   17.789   0.0000   0.0000  114.850   6.7868  ?   ?  0.000000 6.786793 
1 1 1   11   31   15 o  294.502   9.0322  1006.86   60.907  1006.86   60.907   0.0000   0.0000  294.502   9.0322  ?   ?  0.000000 9.032192 
1 1 1   11   31   16 o  153.779   11.264  277.573   39.435  277.573   39.435   0.0000   0.0000  153.779   11.264  ?   ?  0.000000 11.26450 
1 1 1   11   31   17 o  147.917   11.373  257.251   38.270  257.251   38.270   0.0000   0.0000  147.917   11.373  ?   ?  0.000000 11.37344 
1 1 1   11   31   18 o  102.217   7.0054  121.267   16.316  121.267   16.316   0.0000   0.0000  102.217   7.0054  ?   ?  0.000000 7.005381 
1 1 1   11   31   19 o   62.867   6.5646   46.121   9.3216   46.121   9.3216   0.0000   0.0000   62.867   6.5646  ?   ?  0.000000 6.564569 
1 1 1   11   31   20 o  292.108   8.6351  992.166   57.761  992.166   57.761   0.0000   0.0000  292.108   8.6351  ?   ?  0.000000 8.635106 
1 1 1   11   31   21 o  199.523   7.3973  461.673   33.776  461.673   33.776   0.0000   0.0000  199.523   7.3973  ?   ?  0.000000 7.397305 
1 1 1   11   31   22 o   92.176   8.4566   99.621   17.671   99.621   17.671   0.0000   0.0000   92.176   8.4566  ?   ?  0.000000 8.456612 
1 1 1   11   31   23 o   22.908   8.9307   3.8244   6.7626   3.8244   6.7626   0.0000   0.0000   22.908   8.9307  ?   ?  0.000000 8.930736 
1 1 1   11   31   24 o   69.858   7.0554   57.201   11.144   57.201   11.144   0.0000   0.0000   69.858   7.0554  ?   ?  0.000000 7.055407 
1 1 1   11   31   25 o   45.472   9.6768   25.217   9.7773   25.217   9.7773   0.0000   0.0000   45.472   9.6768  ?   ?  0.000000 9.676811 
1 1 1   11   32    0 o  168.960   9.7023  333.057   37.422  333.057   37.422   0.0000   0.0000  168.960   9.7023  ?   ?  0.000000 9.702251 
1 1 1   11   32    1 o  219.142   10.466  560.861   52.424  560.861   52.424   0.0000   0.0000  219.142   10.466  ?   ?  0.000000 10.46560 
1 1 1   11   32    2 o  172.849   7.6011  346.075   30.046  346.075   30.046   0.0000   0.0000  172.849   7.6011  ?   ?  0.000000 7.601104 
1 1 1   11   32    3 o  161.345   7.5191  301.524   27.735  301.524   27.735   0.0000   0.0000  161.345   7.5191  ?   ?  0.000000 7.519109 
1 1 1   11   32    4 o  130.349   12.255  200.678   36.192  200.678   36.192   0.0000   0.0000  130.349   12.255  ?   ?  0.000000 12.25535 
1 1 1   11   32    5 o  345.702   14.949  1417.04  118.188  1417.04  118.188   0.0000   0.0000  345.702   14.949  ?   ?  0.000000 14.94859 
1 1 1   11   32    6 o   69.807   9.3973   57.550   14.657   57.550   14.657   0.0000   0.0000   69.807   9.3973  ?   ?  0.000000 9.397258 
1 1 1   11   32    7 o  100.568   7.3899  117.467   16.918  117.467   16.918   0.0000   0.0000  100.568   7.3899  ?   ?  0.000000 7.389850 
1 1 1   11   32    8 o  155.165   7.3565  278.768   26.093  278.768   26.093   0.0000   0.0000  155.165   7.3565  ?   ?  0.000000 7.356496 
1 1 1   11   32    9 o  203.237   7.6817  478.256   35.725  478.256   35.725   0.0000   0.0000  203.237   7.6817  ?   ?  0.000000 7.681676 
1 1 1   11   32   10 o  268.243   8.7896  835.189   53.977  835.189   53.977   0.0000   0.0000  268.243   8.7896  ?   ?  0.000000 8.789604 
1 1 1   11   32   11 o  223.069   10.392  580.901   52.995  580.901   52.995   0.0000   0.0000  223.069   10.392  ?   ?  0.000000 10.39183 
1 1 1   11   32   12 o  111.590   9.1535  145.498   23.210  145.498   23.210   0.0000   0.0000  111.590   9.1535  ?   ?  0.000000 9.153502 
1 1 1   11   32   13 f  118.120   7.5059  161.962   20.220  161.962   20.220   0.0000   0.0000  118.120   7.5059  ?   ?  0.000000 7.505909 
1 1 1   11   32   14 o  102.948   9.2546  124.087   21.608  124.087   21.608   0.0000   0.0000  102.948   9.2546  ?   ?  0.000000 9.254624 
1 1 1   11   32   16 o   75.965   7.2507   67.329   12.474   67.329   12.474   0.0000   0.0000   75.965   7.2507  ?   ?  0.000000 7.250692 
1 1 1   11   32   17 o  132.891   11.252  208.389   33.957  208.389   33.957   0.0000   0.0000  132.891   11.252  ?   ?  0.000000 11.25192 
1 1 1   11   32   18 o  121.648   11.281  175.079   31.100  175.079   31.100   0.0000   0.0000  121.648   11.281  ?   ?  0.000000 11.28061 
1 1 1   11   32   19 o  142.557   6.9412  235.687   22.616  235.687   22.616   0.0000   0.0000  142.557   6.9412  ?   ?  0.000000 6.941178 
1 1 1   11   32   20 o   93.377   6.5376  101.311   13.906  101.311   13.906   0.0000   0.0000   93.377   6.5376  ?   ?  0.000000 6.537627 
1 1 1   11   32   21 o   96.066   7.1516  107.598   15.637  107.598   15.637   0.0000   0.0000   96.066   7.1516  ?   ?  0.000000 7.151612 
1 1 1   11   32   22 o   44.477   10.898   24.250   11.023   24.250   11.023   0.0000   0.0000   44.477   10.898  ?   ?  0.000000 10.89811 
1 1 1   11   32   23 o   28.616   10.341   8.2019   8.7018   8.2019   8.7018   0.0000   0.0000   28.616   10.341  ?   ?  0.000000 10.34054 
1 1 1   11   32   24 o   95.549   6.6780  106.630   14.535  106.630   14.535   0.0000   0.0000   95.549   6.6780  ?   ?  0.000000 6.677978 
1 1 1   11   32   25 o   64.127   7.0459   48.533   10.188   48.533   10.188   0.0000   0.0000   64.127   7.0459  ?   ?  0.000000 7.045913 
1 1 1   11   33    0 o  129.122   9.5805  195.232   28.157  195.232   28.157   0.0000   0.0000  129.122   9.5805  ?   ?  0.000000 9.580521 
1 1 1   11   33    1 o  168.440   9.7143  331.598   37.352  331.598   37.352   0.0000   0.0000  168.440   9.7143  ?   ?  0.000000 9.714345 
1 1 1   11   33    2 o  200.251   7.7779  465.094   35.638  465.094   35.638   0.0000   0.0000  200.251   7.7779  ?   ?  0.000000 7.777926 
1 1 1   11   33    3 o  147.047   7.4826  250.828   25.141  250.828   25.141   0.0000   0.0000  147.047   7.4826  ?   ?  0.000000 7.482553 
1 1 1   11   33    4 o  131.095   7.6837  199.603   22.991  199.603   22.991   0.0000   0.0000  131.095   7.6837  ?   ?  0.000000 7.683719 
1 1 1   11   33    5 f   52.853   11.631   33.965   13.710   33.965   13.710   0.0000   0.0000   52.853   11.631  ?   ?  0.000000 11.63121 
1 1 1   11   33    6 o  232.729   12.955  639.940   68.845  639.940   68.845   0.0000   0.0000  232.729   12.955  ?   ?  0.000000 12.95515 
1 1 1   11   33    7 o  119.113   12.569  168.570   33.804  168.570   33.804   0.0000   0.0000  119.113   12.569  ?   ?  0.000000 12.56898 
1 1 1   11   33    8 o   69.070   8.5503   56.155   13.250   56.155   13.250   0.0000   0.0000   69.070   8.5503  ?   ?  0.000000 8.550327 
1 1 1   11   33    9 o   24.904   10.450   1.2433   10.070   1.2433   10.070   0.0000   0.0000   24.904   10.450  ?   ?  0.000000 10.45003 
1 1 1   11   33   10 o  155.806   7.4120  281.430   26.398  281.430   26.398   0.0000   0.0000  155.806   7.4120  ?   ?  0.000000 7.412040 
1 1 1   11   33   11 o  137.470   7.3828  219.237   23.181  219.237   23.181   0.0000   0.0000  137.470   7.3828  ?   ?  0.000000 7.382823 
1 1 1   11   33   12 o   83.947   9.7283   83.147   18.375   83.147   18.375   0.0000   0.0000   83.947   9.7283  ?   ?  0.000000 9.728342 
1 1 1   11   33   13 o  199.073   9.8965  463.263   45.022  463.263   45.022   0.0000   0.0000  199.073   9.8965  ?   ?  0.000000 9.896465 
1 1 1   11   33   14 f  127.275   12.622  192.826   36.344  192.826   36.344   0.0000   0.0000  127.275   12.622  ?   ?  0.000000 12.62249 
1 1 1   11   33   15 o   86.019   7.2655   86.260   14.193   86.260   14.193   0.0000   0.0000   86.019   7.2655  ?   ?  0.000000 7.265525 
1 1 1   11   33   16 o   23.504   8.6571   5.1135   6.1417   5.1135   6.1417   0.0000   0.0000   23.504   8.6571  ?   ?  0.000000 8.657054 
1 1 1   11   33   17 o   73.746   7.5813   63.715   12.634   63.715   12.634   0.0000   0.0000   73.746   7.5813  ?   ?  0.000000 7.581253 
1 1 1   11   33   18 o  114.136   11.589  155.089   29.902  155.089   29.902   0.0000   0.0000  114.136   11.589  ?   ?  0.000000 11.58861 
1 1 1   11   33   19 o  160.517   7.2623  299.608   26.655  299.608   26.655   0.0000   0.0000  160.517   7.2623  ?   ?  0.000000 7.262342 
1 1 1   11   33   20 o   74.523   7.7046   65.277   12.973   65.277   12.973   0.0000   0.0000   74.523   7.7046  ?   ?  0.000000 7.704595 
1 1 1   11   33   21 o   38.806   10.362   18.401   9.3913   18.401   9.3913   0.0000   0.0000   38.806   10.362  ?   ?  0.000000 10.36189 
1 1 1   11   33   22 o   65.318   7.7789   50.491   11.419   50.491   11.419   0.0000   0.0000   65.318   7.7789  ?   ?  0.000000 7.778947 
1 1 1   11   33   23 o  193.986   9.6584  446.572   42.816  446.572   42.816   0.0000   0.0000  193.986   9.6584  ?   ?  0.000000 9.658444 
1 1 1   11   33   24 o   50.886   9.5830   31.679   10.769   31.679   10.769   0.0000   0.0000   50.886   9.5830  ?   ?  0.000000 9.583007 
1 1 1   11   33   25 o   16.586   7.9178 -10.7540   8.4128 -10.7540   8.4128   0.0000   0.0000   16.586   7.9178  ?   ?  0.000000 7.917791 
1 1 1   11   33   26 o   45.972   12.299   26.972   13.215   26.972   13.215   0.0000   0.0000   45.972   12.299  ?   ?  0.000000 12.29877 
1 1 1   11   34    0 o   54.372   9.5844   35.470   11.510   45.341   16.773   26.684   15.824   60.933   12.430   46.901   13.798 14.03168 18.57070 
1 1 1   11   34    1 o   69.254   11.860   57.936   18.152   57.936   18.152   0.0000   0.0000   69.254   11.860  ?   ?  0.000000 11.85996 
1 1 1   11   34    2 o   66.083   11.847   52.840   17.288   52.840   17.288   0.0000   0.0000   66.083   11.847  ?   ?  0.000000 11.84720 
1 1 1   11   34    3 o  109.062   7.8785  138.637   19.565  138.637   19.565   0.0000   0.0000  109.062   7.8785  ?   ?  0.000000 7.878485 
1 1 1   11   34    4 o   76.105   9.0247   68.301   15.439   68.301   15.439   0.0000   0.0000   76.105   9.0247  ?   ?  0.000000 9.024663 
1 1 1   11   34    5 o  326.075   9.8933  1242.16   73.868  1242.16   73.868   0.0000   0.0000  326.075   9.8933  ?   ?  0.000000 9.893267 
1 1 1   11   34    6 o  130.387   7.4499  197.517   22.175  197.517   22.175   0.0000   0.0000  130.387   7.4499  ?   ?  0.000000 7.449893 
1 1 1   11   34    7 o  143.985   12.655  246.495   41.345  246.495   41.345   0.0000   0.0000  143.985   12.655  ?   ?  0.000000 12.65455 
1 1 1   11   34    8 o  110.179   13.097  145.462   32.434  145.462   32.434   0.0000   0.0000  110.179   13.097  ?   ?  0.000000 13.09712 
1 1 1   11   34    9 o  235.189   8.1747  642.852   44.008  642.852   44.008   0.0000   0.0000  235.189   8.1747  ?   ?  0.000000 8.174721 
1 1 1   11   34   10 o  113.397   7.5662  149.666   19.556  149.666   19.556   0.0000   0.0000  113.397   7.5662  ?   ?  0.000000 7.566158 
1 1 1   11   34   11 o   48.100   11.267   28.235   12.205   28.235   12.205   0.0000   0.0000   48.100   11.267  ?   ?  0.000000 11.26737 
1 1 1   11   34   12 o   95.925   9.4156  108.337   20.439  108.337   20.439   0.0000   0.0000   95.925   9.4156  ?   ?  0.000000 9.415641 
1 1 1   11   34   14 o   83.443   9.9142   82.556   18.594   82.556   18.594   0.0000   0.0000   83.443   9.9142  ?   ?  0.000000 9.914152 
1 1 1   11   34   15 o   75.550   8.4508   67.239   14.386   67.239   14.386   0.0000   0.0000   75.550   8.4508  ?   ?  0.000000 8.450759 
1 1 1   11   34   16 o   84.621   7.5186   83.777   14.434   83.777   14.434   0.0000   0.0000   84.621   7.5186  ?   ?  0.000000 7.518625 
1 1 1   11   34   17 o  178.413   7.5005  370.618   30.609  370.618   30.609   0.0000   0.0000  178.413   7.5005  ?   ?  0.000000 7.500524 
1 1 1   11   34   18 o  136.055   7.2894  215.785   22.653  215.785   22.653   0.0000   0.0000  136.055   7.2894  ?   ?  0.000000 7.289403 
1 1 1   11   34   19 o   58.879   15.446   44.006   21.104   44.006   21.104   0.0000   0.0000   58.879   15.446  ?   ?  0.000000 15.44597 
1 1 1   11   34   20 o   64.948   7.8610   49.978   11.466   49.978   11.466   0.0000   0.0000   64.948   7.8610  ?   ?  0.000000 7.861032 
1 1 1   11   34   21 o   70.742   7.9543   59.338   12.676   59.338   12.676   0.0000   0.0000   70.742   7.9543  ?   ?  0.000000 7.954270 
1 1 1   11   34   22 o  146.438   7.0496  251.224   23.596  251.224   23.596   0.0000   0.0000  146.438   7.0496  ?   ?  0.000000 7.049592 
1 1 1   11   34   23 o   44.247   10.641   24.459   10.661   24.459   10.661   0.0000   0.0000   44.247   10.641  ?   ?  0.000000 10.64147 
1 1 1   11   34   24 o   91.412   6.7720   98.443   14.090   98.443   14.090   0.0000   0.0000   91.412   6.7720  ?   ?  0.000000 6.772019 
1 1 1   11   34   25 o   54.751   13.500   39.121   16.836   39.121   16.836   0.0000   0.0000   54.751   13.500  ?   ?  0.000000 13.50028 
1 1 1   11   34   26 o   58.043   12.480   43.543   16.112   43.543   16.112   0.0000   0.0000   58.043   12.480  ?   ?  0.000000 12.47973 
1 1 1   11   35    0 o   30.874   12.602   4.8098   14.099   4.8098   14.099   0.0000   0.0000   30.874   12.602  ?   ?  0.000000 12.60225 
1 1 1   11   35    1 o  137.335   9.6031  221.740   30.043  221.740   30.043   0.0000   0.0000  137.335   9.6031  ?   ?  0.000000 9.603135 
1 1 1   11   35    2 o   27.267   11.710  -0.2890   13.155  -0.2890   13.155   0.0000   0.0000   27.267   11.710  ?   ?  0.000000 11.70989 
1 1 1   11   35    3 o   34.239   12.940   10.481   13.899   10.481   13.899   0.0000   0.0000   34.239   12.940  ?   ?  0.000000 12.94045 
1 1 1   11   35    4 o  175.426   7.8172  358.161   31.358  358.161   31.358   0.0000   0.0000  175.426   7.8172  ?   ?  0.000000 7.817199 
1 1 1   11   35    5 o  142.786   7.5665  237.259   24.679  237.259   24.679   0.0000   0.0000  142.786   7.5665  ?   ?  0.000000 7.566535 
1 1 1   11   35    6 o  245.682   8.4289  703.406   47.403  703.406   47.403   0.0000   0.0000  245.682   8.4289  ?   ?  0.000000 8.428948 
1 1 1   11   35    7 o  109.564   7.9320  140.195   19.788  140.195   19.788   0.0000   0.0000  109.564   7.9320  ?   ?  0.000000 7.932028 
1 1 1   11   35    8 o  212.549   12.819  538.417   62.170  538.417   62.170   0.0000   0.0000  212.549   12.819  ?   ?  0.000000 12.81884 
1 1 1   11   35    9 o   31.318   13.736  -3.2354   18.903  -3.2354   18.903   0.0000   0.0000   31.318   13.736  ?   ?  0.000000 13.73612 
1 1 1   11   35   10 o   43.751   11.795   23.405   12.097   23.405   12.097   0.0000   0.0000   43.751   11.795  ?   ?  0.000000 11.79476 
1 1 1   11   35   11 o   48.365   12.619   28.810   14.136   28.810   14.136   0.0000   0.0000   48.365   12.619  ?   ?  0.000000 12.61911 
1 1 1   11   35   12 o   34.759   14.891   0.8834   21.173   0.8834   21.173   0.0000   0.0000   34.759   14.891  ?   ?  0.000000 14.89052 
1 1 1   11   35   13 o   92.033   8.0233   99.310   16.759   99.310   16.759   0.0000   0.0000   92.033   8.0233  ?   ?  0.000000 8.023327 
1 1 1   11   35   14 o   32.927   11.928   10.927   11.589   10.927   11.589   0.0000   0.0000   32.927   11.928  ?   ?  0.000000 11.92848 
1 1 1   11   35   15 o   47.705   12.406   28.168   13.693   28.168   13.693   0.0000   0.0000   47.705   12.406  ?   ?  0.000000 12.40588 
1 1 1   11   35   16 o   65.791   8.8690   51.577   13.036   51.577   13.036   0.0000   0.0000   65.791   8.8690  ?   ?  0.000000 8.869022 
1 1 1   11   35   17 f  166.376   7.4751  323.382   28.438  323.382   28.438   0.0000   0.0000  166.376   7.4751  ?   ?  0.000000 7.475083 
1 1 1   11   35   18 o   78.313   7.8599   72.429   13.920   72.429   13.920   0.0000   0.0000   78.313   7.8599  ?   ?  0.000000 7.859927 
1 1 1   11   35   20 o   90.691   13.383  102.810   26.990  102.810   26.990   0.0000   0.0000   90.691   13.383  ?   ?  0.000000 13.38345 
1 1 1   11   35   21 o   94.568   7.1425  105.440   15.370  105.440   15.370   0.0000   0.0000   94.568   7.1425  ?   ?  0.000000 7.142536 
1 1 1   11   35   22 o   99.945   7.0268  117.850   15.997  117.850   15.997   0.0000   0.0000   99.945   7.0268  ?   ?  0.000000 7.026792 
1 1 1   11   35   23 o   55.347   8.0437   37.017   9.9074   37.017   9.9074   0.0000   0.0000   55.347   8.0437  ?   ?  0.000000 8.043743 
1 1 1   11   35   24 o   28.555   9.8844   9.1970   7.8810   9.1970   7.8810   0.0000   0.0000   28.555   9.8844  ?   ?  0.000000 9.884366 
1 1 1   11   35   25 o   58.089   7.2493   40.562   9.4442   40.562   9.4442   0.0000   0.0000   58.089   7.2493  ?   ?  0.000000 7.249331 
1 1 1   11   35   26 o   21.749   8.5012   3.7721   6.1408   3.7721   6.1408   0.0000   0.0000   21.749   8.5012  ?   ?  0.000000 8.501208 
1 1 1   11   35   27 o   34.981   11.021   15.486   9.8685   15.486   9.8685   0.0000   0.0000   34.981   11.021  ?   ?  0.000000 11.02131 
1 1 1   11   36    0 o  125.069   7.0307  182.274   20.077  191.823   27.795  171.855   29.032  127.436   9.5843  120.165   10.649 7.271187 14.32705 
1 1 1   11   36    1 o  139.145   9.6606  228.504   30.624  228.504   30.624   0.0000   0.0000  139.145   9.6606  ?   ?  0.000000 9.660604 
1 1 1   11   36    2 o  213.727   10.494  540.046   51.261  540.046   51.261   0.0000   0.0000  213.727   10.494  ?   ?  0.000000 10.49438 
1 1 1   11   36    3 o  155.039   9.6542  283.241   34.142  283.241   34.142   0.0000   0.0000  155.039   9.6542  ?   ?  0.000000 9.654186 
1 1 1   11   36    4 o  113.489   10.102  152.623   26.007  152.623   26.007   0.0000   0.0000  113.489   10.102  ?   ?  0.000000 10.10160 
1 1 1   11   36    5 o  130.269   7.7357  198.168   22.997  198.168   22.997   0.0000   0.0000  130.269   7.7357  ?   ?  0.000000 7.735662 
1 1 1   11   36    6 o   94.138   8.1016  104.008   17.314  104.008   17.314   0.0000   0.0000   94.138   8.1016  ?   ?  0.000000 8.101587 
1 1 1   11   36    7 o   45.666   11.791   25.668   12.429   25.668   12.429   0.0000   0.0000   45.666   11.791  ?   ?  0.000000 11.79120 
1 1 1   11   36    8 o  142.088   7.5070  235.389   24.366  235.389   24.366   0.0000   0.0000  142.088   7.5070  ?   ?  0.000000 7.507039 
1 1 1   11   36    9 o   57.540   16.952   41.753   23.870   41.753   23.870   0.0000   0.0000   57.540   16.952  ?   ?  0.000000 16.95159 
1 1 1   11   36   11 o   82.890   8.2637   81.000   15.494   81.000   15.494   0.0000   0.0000   82.890   8.2637  ?   ?  0.000000 8.263684 
1 1 1   11   36   12 o   82.947   8.3615   81.225   15.683   81.225   15.683   0.0000   0.0000   82.947   8.3615  ?   ?  0.000000 8.361507 
1 1 1   11   36   13 o   90.741   8.0793   96.953   16.631   96.953   16.631   0.0000   0.0000   90.741   8.0793  ?   ?  0.000000 8.079259 
1 1 1   11   36   14 o   40.087   11.587   19.671   11.246   19.671   11.246   0.0000   0.0000   40.087   11.587  ?   ?  0.000000 11.58684 
1 1 1   11   36   15 o   28.078   11.062   5.7912   10.466   5.7912   10.466   0.0000   0.0000   28.078   11.062  ?   ?  0.000000 11.06152 
1 1 1   11   36   16 o   85.036   9.1852   86.327   17.622   86.327   17.622   0.0000   0.0000   85.036   9.1852  ?   ?  0.000000 9.185200 
1 1 1   11   36   17 o   33.036   10.808   12.750   9.4277   12.750   9.4277   0.0000   0.0000   33.036   10.808  ?   ?  0.000000 10.80833 
1 1 1   11   36   18 o  144.921   7.4513  247.114   24.672  247.114   24.672   0.0000   0.0000  144.921   7.4513  ?   ?  0.000000 7.451336 
1 1 1   11   36   19 o   42.709   9.8770   22.684   9.4775   22.684   9.4775   0.0000   0.0000   42.709   9.8770  ?   ?  0.000000 9.876977 
1 1 1   11   36   20 o   26.679   11.788  -2.4392   14.161  -2.4392   14.161   0.0000   0.0000   26.679   11.788  ?   ?  0.000000 11.78799 
1 1 1   11   36   21 o   88.383   7.0696   92.565   14.205   92.565   14.205   0.0000   0.0000   88.383   7.0696  ?   ?  0.000000 7.069622 
1 1 1   11   36   22 o   55.996   8.4781   38.239   10.543   38.239   10.543   0.0000   0.0000   55.996   8.4781  ?   ?  0.000000 8.478129 
1 1 1   11   36   23 o   93.347   6.9012  103.541   14.664  103.541   14.664   0.0000   0.0000   93.347   6.9012  ?   ?  0.000000 6.901176 
1 1 1   11   36   24 o   43.664   10.380   24.394   10.237   24.394   10.237   0.0000   0.0000   43.664   10.380  ?   ?  0.000000 10.37999 
1 1 1   11   36   25 o   75.467   6.8970   68.206   11.800   68.206   11.800   0.0000   0.0000   75.467   6.8970  ?   ?  0.000000 6.896977 
1 1 1   11   36   26 o   50.153   9.7832   32.037   10.844   32.037   10.844   0.0000   0.0000   50.153   9.7832  ?   ?  0.000000 9.783175 
1 1 1   11   37    0 o  143.989   7.0329  242.055   23.145  240.416   31.977  243.859   33.542  142.258   9.8664  143.055   10.297 -0.7976227 14.26073 
1 1 1   11   37    1 o   91.102   11.244  100.279   22.985  100.279   22.985   0.0000   0.0000   91.102   11.244  ?   ?  0.000000 11.24380 
1 1 1   11   37    2 o   58.510   13.032   42.791   17.031   42.791   17.031   0.0000   0.0000   58.510   13.032  ?   ?  0.000000 13.03181 
1 1 1   11   37    3 o   66.329   10.228   53.152   15.052   53.152   15.052   0.0000   0.0000   66.329   10.228  ?   ?  0.000000 10.22758 
1 1 1   11   37    4 o   98.846   9.8837  116.415   22.096  116.415   22.096   0.0000   0.0000   98.846   9.8837  ?   ?  0.000000 9.883747 
1 1 1   11   37    5 o   50.485   13.958   31.975   16.695   31.975   16.695   0.0000   0.0000   50.485   13.958  ?   ?  0.000000 13.95801 
1 1 1   11   37    6 o  116.154   8.0706  158.506   21.356  158.506   21.356   0.0000   0.0000  116.154   8.0706  ?   ?  0.000000 8.070610 
1 1 1   11   37    7 o   44.801   12.632   24.872   13.530   24.872   13.530   0.0000   0.0000   44.801   12.632  ?   ?  0.000000 12.63196 
1 1 1   11   37    8 o   57.070   17.223   41.737   24.410   41.737   24.410   0.0000   0.0000   57.070   17.223  ?   ?  0.000000 17.22264 
1 1 1   11   37   10 o   89.187   16.074  101.333   31.655  101.333   31.655   0.0000   0.0000   89.187   16.074  ?   ?  0.000000 16.07373 
1 1 1   11   37   11 o   40.858   16.261   13.541   22.833   13.541   22.833   0.0000   0.0000   40.858   16.261  ?   ?  0.000000 16.26076 
1 1 1   11   37   12 o   37.107   11.844   16.440   11.365   16.440   11.365   0.0000   0.0000   37.107   11.844  ?   ?  0.000000 11.84401 
1 1 1   11   37   13 o   85.237   8.2693   86.203   15.956   86.203   15.956   0.0000   0.0000   85.237   8.2693  ?   ?  0.000000 8.269316 
1 1 1   11   37   14 o   57.754   9.6738   40.640   12.355   40.640   12.355   0.0000   0.0000   57.754   9.6738  ?   ?  0.000000 9.673842 
1 1 1   11   37   15 o   88.546   7.8489   92.950   15.767   92.950   15.767   0.0000   0.0000   88.546   7.8489  ?   ?  0.000000 7.848903 
1 1 1   11   37   16 o   65.903   9.9751   53.112   14.599   53.112   14.599   0.0000   0.0000   65.903   9.9751  ?   ?  0.000000 9.975054 
1 1 1   11   37   17 o   45.771   10.857   26.391   11.219   26.391   11.219   0.0000   0.0000   45.771   10.857  ?   ?  0.000000 10.85709 
1 1 1   11   37   18 o   45.266   10.092   25.668   10.206   25.668   10.206   0.0000   0.0000   45.266   10.092  ?   ?  0.000000 10.09249 
1 1 1   11   37   19 o   78.479   7.7818   73.733   13.816   73.733   13.816   0.0000   0.0000   78.479   7.7818  ?   ?  0.000000 7.781818 
1 1 1   11   37   20 f   57.265   15.644   44.981   21.115   44.981   21.115   0.0000   0.0000   57.265   15.644  ?   ?  0.000000 15.64415 
1 1 1   11   37   21 f   51.431   15.147   36.223   19.061   36.223   19.061   0.0000   0.0000   51.431   15.147  ?   ?  0.000000 15.14712 
1 1 1   11   37   22 o   84.019   7.4226   84.791   14.150   84.791   14.150   0.0000   0.0000   84.019   7.4226  ?   ?  0.000000 7.422588 
1 1 1   11   37   23 f   95.144   7.0471  108.384   15.262  108.384   15.262   0.0000   0.0000   95.144   7.0471  ?   ?  0.000000 7.047085 
1 1 1   11   37   24 o   42.130   10.601   23.114   10.229   23.114   10.229   0.0000   0.0000   42.130   10.601  ?   ?  0.000000 10.60118 
1 1 1   11   37   25 o   41.135   10.354   22.113   9.7557   22.113   9.7557   0.0000   0.0000   41.135   10.354  ?   ?  0.000000 10.35437 
1 1 1   11   37   26 o   35.594   9.4891   16.410   7.8836   16.410   7.8836   0.0000   0.0000   35.594   9.4891  ?   ?  0.000000 9.489120 
1 1 1   11   38    0 o  122.900   10.308  181.819   28.774   0.0000   0.0000  181.819   28.774  ?   ?   122.900   10.308 0.000000 10.30793 
1 1 1   11   38    1 o   96.585   10.358  112.649   22.576  112.649   22.576   0.0000   0.0000   96.585   10.358  ?   ?  0.000000 10.35803 
1 1 1   11   38    2 o  113.115   9.8764  153.344   25.354  153.344   25.354   0.0000   0.0000  113.115   9.8764  ?   ?  0.000000 9.876397 
1 1 1   11   38    3 o   61.119   10.733   45.880   14.490   45.880   14.490   0.0000   0.0000   61.119   10.733  ?   ?  0.000000 10.73327 
1 1 1   11   38    4 o  109.521   8.1781  141.793   20.385  141.793   20.385   0.0000   0.0000  109.521   8.1781  ?   ?  0.000000 8.178118 
1 1 1   11   38    5 o  142.523   9.7822  242.525   31.767  242.525   31.767   0.0000   0.0000  142.523   9.7822  ?   ?  0.000000 9.782154 
1 1 1   11   38    6 o  105.702   10.032  134.173   24.017  134.173   24.017   0.0000   0.0000  105.702   10.032  ?   ?  0.000000 10.03156 
1 1 1   11   38    7 o   61.186   10.267   45.765   13.892   45.765   13.892   0.0000   0.0000   61.186   10.267  ?   ?  0.000000 10.26743 
1 1 1   11   38    9 f   55.706   10.655   38.341   13.111   38.341   13.111   0.0000   0.0000   55.706   10.655  ?   ?  0.000000 10.65518 
1 1 1   11   38   10 o   52.488   11.283   34.444   13.173   34.444   13.173   0.0000   0.0000   52.488   11.283  ?   ?  0.000000 11.28321 
1 1 1   11   38   11 o   60.862   17.097   49.698   24.833   49.698   24.833   0.0000   0.0000   60.862   17.097  ?   ?  0.000000 17.09678 
1 1 1   11   38   12 o   43.199   11.661   23.549   11.815   23.549   11.815   0.0000   0.0000   43.199   11.661  ?   ?  0.000000 11.66079 
1 1 1   11   38   13 o   32.084   11.471   11.217   10.677   11.217   10.677   0.0000   0.0000   32.084   11.471  ?   ?  0.000000 11.47144 
1 1 1   11   38   14 o   25.862   10.706   3.1080   10.364   3.1080   10.364   0.0000   0.0000   25.862   10.706  ?   ?  0.000000 10.70638 
1 1 1   11   38   15 o   50.420   10.566   31.968   11.821   31.968   11.821   0.0000   0.0000   50.420   10.566  ?   ?  0.000000 10.56564 
1 1 1   11   38   16 o   35.079   10.728   15.268   9.4291   15.268   9.4291   0.0000   0.0000   35.079   10.728  ?   ?  0.000000 10.72839 
1 1 1   11   38   17 o   24.486   10.162   2.7366   9.3698   2.7366   9.3698   0.0000   0.0000   24.486   10.162  ?   ?  0.000000 10.16219 
1 1 1   11   38   18 o   19.926   8.8985  -2.5924   8.2886  -2.5924   8.2886   0.0000   0.0000   19.926   8.8985  ?   ?  0.000000 8.898536 
1 1 1   11   38   19 o   67.464   8.0439   55.272   12.196   55.272   12.196   0.0000   0.0000   67.464   8.0439  ?   ?  0.000000 8.043925 
1 1 1   11   38   20 o   75.076   8.1213   68.575   13.755   68.575   13.755   0.0000   0.0000   75.076   8.1213  ?   ?  0.000000 8.121333 
1 1 1   11   38   21 o   46.640   15.090   30.235   18.404   30.235   18.404   0.0000   0.0000   46.640   15.090  ?   ?  0.000000 15.09008 
1 1 1   11   38   22 f   85.774   7.6600   89.307   14.904   89.307   14.904   0.0000   0.0000   85.774   7.6600  ?   ?  0.000000 7.659967 
1 1 1   11   38   23 o   17.755   7.8250  -1.1011   6.2027  -1.1011   6.2027   0.0000   0.0000   17.755   7.8250  ?   ?  0.000000 7.825039 
1 1 1   11   38   24 f   19.609   9.1006  -6.6000   9.7975  -6.6000   9.7975   0.0000   0.0000   19.609   9.1006  ?   ?  0.000000 9.100648 
1 1 1   11   38   25 o   23.394   9.1773   4.8345   7.1780   4.8345   7.1780   0.0000   0.0000   23.394   9.1773  ?   ?  0.000000 9.177300 
1 1 1   11   38   26 o   50.835   8.7007   32.928   9.7752   32.928   9.7752   0.0000   0.0000   50.835   8.7007  ?   ?  0.000000 8.700747 
1 1 1   11   39    0 o   46.862   13.217   28.402   14.809   0.0000   0.0000   28.402   14.809  ?   ?    46.862   13.217 0.000000 13.21652 
1 1 1   11   39    2 o   59.630   12.673   45.490   16.789   45.490   16.789   0.0000   0.0000   59.630   12.673  ?   ?  0.000000 12.67263 
1 1 1   11   39    3 o   24.415   10.851  -3.0781   12.175  -3.0781   12.175   0.0000   0.0000   24.415   10.851  ?   ?  0.000000 10.85132 
1 1 1   11   39    4 o   21.600   10.049  -9.5984   12.060  -9.5984   12.060   0.0000   0.0000   21.600   10.049  ?   ?  0.000000 10.04928 
1 1 1   11   39    5 o   22.922   10.393  -5.5305   11.804  -5.5305   11.804   0.0000   0.0000   22.922   10.393  ?   ?  0.000000 10.39327 
1 1 1   11   39    6 o   66.802   12.256   56.436   18.078   56.436   18.078   0.0000   0.0000   66.802   12.256  ?   ?  0.000000 12.25621 
1 1 1   11   39    8 o   65.114   9.9028   52.093   14.317   52.093   14.317   0.0000   0.0000   65.114   9.9028  ?   ?  0.000000 9.902847 
1 1 1   11   39    9 o   75.601   8.9273   69.191   15.174   69.191   15.174   0.0000   0.0000   75.601   8.9273  ?   ?  0.000000 8.927316 
1 1 1   11   39   10 o  107.561   7.6326  137.627   18.698  137.627   18.698   0.0000   0.0000  107.561   7.6326  ?   ?  0.000000 7.632613 
1 1 1   11   39   11 o   94.597   7.9077  107.023   16.992  107.023   16.992   0.0000   0.0000   94.597   7.9077  ?   ?  0.000000 7.907651 
1 1 1   11   39   12 o  116.652   15.390  180.365   40.152  180.365   40.152   0.0000   0.0000  116.652   15.390  ?   ?  0.000000 15.38968 
1 1 1   11   39   13 o   42.814   11.250   23.523   11.183   23.523   11.183   0.0000   0.0000   42.814   11.250  ?   ?  0.000000 11.24974 
1 1 1   11   39   14 o   37.083   11.200   17.402   10.320   17.402   10.320   0.0000   0.0000   37.083   11.200  ?   ?  0.000000 11.20017 
1 1 1   11   39   15 o   32.918   10.766   13.248   9.3542   13.248   9.3542   0.0000   0.0000   32.918   10.766  ?   ?  0.000000 10.76587 
1 1 1   11   39   16 o   56.283   9.4992   39.591   11.821   39.591   11.821   0.0000   0.0000   56.283   9.4992  ?   ?  0.000000 9.499219 
1 1 1   11   39   17 o   58.029   9.9865   42.512   12.806   42.512   12.806   0.0000   0.0000   58.029   9.9865  ?   ?  0.000000 9.986501 
1 1 1   11   39   18 o   29.292   11.700   7.2954   11.862   7.2954   11.862   0.0000   0.0000   29.292   11.700  ?   ?  0.000000 11.69972 
1 1 1   11   39   19 f   43.757   11.145   25.209   11.209   25.209   11.209   0.0000   0.0000   43.757   11.145  ?   ?  0.000000 11.14505 
1 1 1   11   39   20 o   67.966   8.7015   57.398   13.247   57.398   13.247   0.0000   0.0000   67.966   8.7015  ?   ?  0.000000 8.701546 
1 1 1   11   39   21 o   52.361   9.2353   34.867   10.681   34.867   10.681   0.0000   0.0000   52.361   9.2353  ?   ?  0.000000 9.235255 
1 1 1   11   39   22 o   33.750   13.671   11.546   16.442   11.546   16.442   0.0000   0.0000   33.750   13.671  ?   ?  0.000000 13.67092 
1 1 1   11   39   23 o   39.789   9.8730   20.882   8.9625   20.882   8.9625   0.0000   0.0000   39.789   9.8730  ?   ?  0.000000 9.872993 
1 1 1   11   39   24 o   27.816   9.4682   9.5293   7.2228   9.5293   7.2228   0.0000   0.0000   27.816   9.4682  ?   ?  0.000000 9.468179 
1 1 1   11   39   26 o   38.277   11.148   20.189   10.375   20.189   10.375   0.0000   0.0000   38.277   11.148  ?   ?  0.000000 11.14795 
1 1 1   11   40    0 o   48.679   9.8697   29.900   10.637   26.717   15.533   32.710   14.595   44.830   13.781   49.718   12.747 -4.888210 18.77222 
1 1 1   11   40    3 o   74.302   9.3397   67.838   15.558   67.838   15.558   0.0000   0.0000   74.302   9.3397  ?   ?  0.000000 9.339739 
1 1 1   11   40    4 o  123.366   8.0042  182.591   22.514  182.591   22.514   0.0000   0.0000  123.366   8.0042  ?   ?  0.000000 8.004155 
1 1 1   11   40    5 o   42.586   12.272   23.561   12.634   23.561   12.634   0.0000   0.0000   42.586   12.272  ?   ?  0.000000 12.27238 
1 1 1   11   40    7 o   56.196   10.574   39.952   13.123   39.952   13.123   0.0000   0.0000   56.196   10.574  ?   ?  0.000000 10.57428 
1 1 1   11   40    8 o   26.132   10.833   3.5094   10.632   3.5094   10.632   0.0000   0.0000   26.132   10.833  ?   ?  0.000000 10.83345 
1 1 1   11   40    9 o   41.538   11.170   22.262   10.865   22.262   10.865   0.0000   0.0000   41.538   11.170  ?   ?  0.000000 11.16960 
1 1 1   11   40   10 o   29.009   10.872   8.5908   9.7669   8.5908   9.7669   0.0000   0.0000   29.009   10.872  ?   ?  0.000000 10.87244 
1 1 1   11   40   11 o   19.636   8.8126  -2.9131   8.2386  -2.9131   8.2386   0.0000   0.0000   19.636   8.8126  ?   ?  0.000000 8.812569 
1 1 1   11   40   12 o   30.057   11.171   9.6325   10.268   9.6325   10.268   0.0000   0.0000   30.057   11.171  ?   ?  0.000000 11.17110 
1 1 1   11   40   13 o   44.009   16.701   24.939   23.208   24.939   23.208   0.0000   0.0000   44.009   16.701  ?   ?  0.000000 16.70109 
1 1 1   11   40   14 f   67.740   8.8068   56.736   13.353   56.736   13.353   0.0000   0.0000   67.740   8.8068  ?   ?  0.000000 8.806767 
1 1 1   11   40   15 o   28.520   10.498   8.8549   9.0289   8.8549   9.0289   0.0000   0.0000   28.520   10.498  ?   ?  0.000000 10.49790 
1 1 1   11   40   16 o   40.440   10.516   21.375   9.8385   21.375   9.8385   0.0000   0.0000   40.440   10.516  ?   ?  0.000000 10.51566 
1 1 1   11   40   17 o   73.410   8.8558   67.120   14.603   67.120   14.603   0.0000   0.0000   73.410   8.8558  ?   ?  0.000000 8.855757 
1 1 1   11   40   18 o   23.585   10.385  -0.6501   10.901  -0.6501   10.901   0.0000   0.0000   23.585   10.385  ?   ?  0.000000 10.38486 
1 1 1   11   40   19 o   53.416   10.231   37.232   12.072   37.232   12.072   0.0000   0.0000   53.416   10.231  ?   ?  0.000000 10.23102 
1 1 1   11   40   20 o   15.765   7.4799  -7.7575   7.2795  -7.7575   7.2795   0.0000   0.0000   15.765   7.4799  ?   ?  0.000000 7.479865 
1 1 1   11   40   21 o   23.147   9.5142   3.5587   8.1066   3.5587   8.1066   0.0000   0.0000   23.147   9.5142  ?   ?  0.000000 9.514237 
1 1 1   11   40   22 o   53.041   15.564   44.055   20.155   44.055   20.155   0.0000   0.0000   53.041   15.564  ?   ?  0.000000 15.56356 
1 1 1   11   40   23 o   30.370   10.155   11.922   8.3088   11.922   8.3088   0.0000   0.0000   30.370   10.155  ?   ?  0.000000 10.15502 
1 1 1   11   40   24 o   45.094   9.1206   26.628   9.1040   26.628   9.1040   0.0000   0.0000   45.094   9.1206  ?   ?  0.000000 9.120566 
1 1 1   11   40   25 o   23.882   10.018   3.4923   9.2495   3.4923   9.2495   0.0000   0.0000   23.882   10.018  ?   ?  0.000000 10.01777 
1 1 1   11   41    0 o   27.929   10.320   8.4072   8.7393  -9.7847   15.025   17.708   10.744   24.038   11.195   36.882   11.482 -12.84403 16.03634 
1 1 1   11   41    1 o  109.402   9.8995  149.815   24.559  149.815   24.559   0.0000   0.0000  109.402   9.8995  ?   ?  0.000000 9.899462 
1 1 1   11   41    3 o   95.872   16.358  130.596   34.662  130.596   34.662   0.0000   0.0000   95.872   16.358  ?   ?  0.000000 16.35783 
1 1 1   11   41    4 o   32.778   12.838   10.742   14.028   10.742   14.028   0.0000   0.0000   32.778   12.838  ?   ?  0.000000 12.83822 
1 1 1   11   41    5 o   31.809   14.625  -7.7565   24.452  -7.7565   24.452   0.0000   0.0000   31.809   14.625  ?   ?  0.000000 14.62474 
1 1 1   11   41    6 o   58.796   10.645   44.398   13.820   44.398   13.820   0.0000   0.0000   58.796   10.645  ?   ?  0.000000 10.64537 
1 1 1   11   41    7 o   55.347   10.217   39.158   12.486   39.158   12.486   0.0000   0.0000   55.347   10.217  ?   ?  0.000000 10.21729 
1 1 1   11   41    8 o   33.704   10.897   14.347   9.5983   14.347   9.5983   0.0000   0.0000   33.704   10.897  ?   ?  0.000000 10.89700 
1 1 1   11   41    9 o   76.285   9.8021   73.246   16.746   73.246   16.746   0.0000   0.0000   76.285   9.8021  ?   ?  0.000000 9.802125 
1 1 1   11   41   10 o   35.952   11.019   16.760   9.9402   16.760   9.9402   0.0000   0.0000   35.952   11.019  ?   ?  0.000000 11.01917 
1 1 1   11   41   11 o   54.358   10.373   38.145   12.455   38.145   12.455   0.0000   0.0000   54.358   10.373  ?   ?  0.000000 10.37338 
1 1 1   11   41   12 o   19.625   8.9614  -4.4387   8.9717  -4.4387   8.9717   0.0000   0.0000   19.625   8.9614  ?   ?  0.000000 8.961374 
1 1 1   11   41   13 o   86.201   8.0342   91.230   15.694   91.230   15.694   0.0000   0.0000   86.201   8.0342  ?   ?  0.000000 8.034189 
1 1 1   11   41   14 o   32.726   14.633   1.1777   22.490   1.1777   22.490   0.0000   0.0000   32.726   14.633  ?   ?  0.000000 14.63314 
1 1 1   11   41   15 o   44.069   10.804   25.868   10.829   25.868   10.829   0.0000   0.0000   44.069   10.804  ?   ?  0.000000 10.80391 
1 1 1   11   41   16 o   28.222   11.078   7.8476   10.464   7.8476   10.464   0.0000   0.0000   28.222   11.078  ?   ?  0.000000 11.07789 
1 1 1   11   41   17 o   32.202   11.657   12.887   11.065   12.887   11.065   0.0000   0.0000   32.202   11.657  ?   ?  0.000000 11.65719 
1 1 1   11   41   18 o   26.184   10.896   4.6910   10.814   4.6910   10.814   0.0000   0.0000   26.184   10.896  ?   ?  0.000000 10.89626 
1 1 1   11   41   19 o   28.471   11.540   7.5453   11.725   7.5453   11.725   0.0000   0.0000   28.471   11.540  ?   ?  0.000000 11.54033 
1 1 1   11   41   20 o   22.474   9.3871   2.8828   8.0693   2.8828   8.0693   0.0000   0.0000   22.474   9.3871  ?   ?  0.000000 9.387143 
1 1 1   11   41   21 f   39.722   10.212   21.460   9.3503   21.460   9.3503   0.0000   0.0000   39.722   10.212  ?   ?  0.000000 10.21210 
1 1 1   11   41   22 o   33.754   10.096   15.409   8.4158   15.409   8.4158   0.0000   0.0000   33.754   10.096  ?   ?  0.000000 10.09592 
1 1 1   11   41   23 o   45.264   16.193   34.517   21.277   34.517   21.277   0.0000   0.0000   45.264   16.193  ?   ?  0.000000 16.19265 
1 1 1   11   41   24 o   36.240   11.619   18.757   10.927   18.757   10.927   0.0000   0.0000   36.240   11.619  ?   ?  0.000000 11.61883 
1 1 1   11   42    0 o   22.974   9.5371   2.9992   8.2556  -9.6391   14.294   9.3250   10.113   23.064   10.799   29.101   11.029 -6.036674 15.43586 
1 1 1   11   42    1 o   39.742   14.142   21.771   16.208   21.771   16.208   0.0000   0.0000   39.742   14.142  ?   ?  0.000000 14.14213 
1 1 1   11   42    2 o   86.935   10.427   97.691   20.366   97.691   20.366   0.0000   0.0000   86.935   10.427  ?   ?  0.000000 10.42668 
1 1 1   11   42    3 o   49.086   12.388   33.237   13.939   33.237   13.939   0.0000   0.0000   49.086   12.388  ?   ?  0.000000 12.38834 
1 1 1   11   42    4 o   42.493   17.527   23.317   27.638   23.317   27.638   0.0000   0.0000   42.493   17.527  ?   ?  0.000000 17.52727 
1 1 1   11   42    5 o   17.543   8.3262  -9.4281   9.0346  -9.4281   9.0346   0.0000   0.0000   17.543   8.3262  ?   ?  0.000000 8.326165 
1 1 1   11   42    6 o   30.664   10.750   11.486   9.3373   11.486   9.3373   0.0000   0.0000   30.664   10.750  ?   ?  0.000000 10.74975 
1 1 1   11   42    7 f   88.816   8.0631   97.335   16.238   97.335   16.238   0.0000   0.0000   88.816   8.0631  ?   ?  0.000000 8.063098 
1 1 1   11   42    8 o   53.331   9.7653   36.756   11.499   36.756   11.499   0.0000   0.0000   53.331   9.7653  ?   ?  0.000000 9.765333 
1 1 1   11   42    9 o   33.888   11.207   14.940   10.125   14.940   10.125   0.0000   0.0000   33.888   11.207  ?   ?  0.000000 11.20653 
1 1 1   11   42   10 o   61.468   11.391   50.513   15.460   50.513   15.460   0.0000   0.0000   61.468   11.391  ?   ?  0.000000 11.39059 
1 1 1   11   42   11 f   45.795   11.196   28.375   11.654   28.375   11.654   0.0000   0.0000   45.795   11.196  ?   ?  0.000000 11.19617 
1 1 1   11   42   12 o   54.599   10.183   39.125   12.276   39.125   12.276   0.0000   0.0000   54.599   10.183  ?   ?  0.000000 10.18252 
1 1 1   11   42   13 o   48.414   10.854   31.590   11.748   31.590   11.748   0.0000   0.0000   48.414   10.854  ?   ?  0.000000 10.85408 
1 1 1   11   42   14 o   32.318   14.588   1.8604   22.949   1.8604   22.949   0.0000   0.0000   32.318   14.588  ?   ?  0.000000 14.58801 
1 1 1   11   42   15 o   35.808   15.092   13.901   21.151   13.901   21.151   0.0000   0.0000   35.808   15.092  ?   ?  0.000000 15.09206 
1 1 1   11   42   16 o   36.740   11.648   18.755   11.007   18.755   11.007   0.0000   0.0000   36.740   11.648  ?   ?  0.000000 11.64819 
1 1 1   11   42   17 o   33.943   11.734   15.671   11.105   15.671   11.105   0.0000   0.0000   33.943   11.734  ?   ?  0.000000 11.73422 
1 1 1   11   42   18 o   32.091   11.459   13.618   10.651   13.618   10.651   0.0000   0.0000   32.091   11.459  ?   ?  0.000000 11.45944 
1 1 1   11   42   19 o   35.527   11.537   17.750   10.752   17.750   10.752   0.0000   0.0000   35.527   11.537  ?   ?  0.000000 11.53700 
1 1 1   11   42   20 o   28.801   10.144   10.596   8.3213   10.596   8.3213   0.0000   0.0000   28.801   10.144  ?   ?  0.000000 10.14400 
1 1 1   11   42   21 o   32.654   10.471   14.605   8.8741   14.605   8.8741   0.0000   0.0000   32.654   10.471  ?   ?  0.000000 10.47058 
1 1 1   11   42   22 o   28.569   10.143   10.535   8.3325   10.535   8.3325   0.0000   0.0000   28.569   10.143  ?   ?  0.000000 10.14258 
1 1 1   11   43    0 o   19.912   9.6175 -16.0422   13.267 -16.0422   13.267   0.0000   0.0000   19.912   9.6175  ?   ?  0.000000 9.617525 
1 1 1   11   43    1 o   65.374   13.442   62.062   19.472   62.062   19.472   0.0000   0.0000   65.374   13.442  ?   ?  0.000000 13.44243 
1 1 1   11   43    2 o   72.205   12.465   73.029   19.888   73.029   19.888   0.0000   0.0000   72.205   12.465  ?   ?  0.000000 12.46528 
1 1 1   11   43    3 o   52.653   19.444   52.391   31.018   52.391   31.018   0.0000   0.0000   52.653   19.444  ?   ?  0.000000 19.44420 
1 1 1   11   43    4 o   35.536   11.935   17.274   11.475   17.274   11.475   0.0000   0.0000   35.536   11.935  ?   ?  0.000000 11.93492 
1 1 1   11   43    5 o   58.763   18.885   62.182   28.856   62.182   28.856   0.0000   0.0000   58.763   18.885  ?   ?  0.000000 18.88489 
1 1 1   11   43    6 o   55.605   10.558   41.415   12.966   41.415   12.966   0.0000   0.0000   55.605   10.558  ?   ?  0.000000 10.55803 
1 1 1   11   43    7 o   29.696   11.058   10.525   10.071   10.525   10.071   0.0000   0.0000   29.696   11.058  ?   ?  0.000000 11.05827 
1 1 1   11   43    8 o   30.179   10.871   11.353   9.6092   11.353   9.6092   0.0000   0.0000   30.179   10.871  ?   ?  0.000000 10.87145 
1 1 1   11   43    9 o   30.594   10.880   11.884   9.5909   11.884   9.5909   0.0000   0.0000   30.594   10.880  ?   ?  0.000000 10.87952 
1 1 1   11   43   10 o   68.433   9.3700   60.853   14.314   60.853   14.314   0.0000   0.0000   68.433   9.3700  ?   ?  0.000000 9.370021 
1 1 1   11   43   11 f   22.716   9.9789   0.2939   10.012   0.2939   10.012   0.0000   0.0000   22.716   9.9789  ?   ?  0.000000 9.978943 
1 1 1   11   43   12 o   23.569   10.212   1.6421   10.177   1.6421   10.177   0.0000   0.0000   23.569   10.212  ?   ?  0.000000 10.21156 
1 1 1   11   43   13 o   61.671   10.549   51.496   14.379   51.496   14.379   0.0000   0.0000   61.671   10.549  ?   ?  0.000000 10.54934 
1 1 1   11   43   14 o   28.006   11.291   7.9898   11.157   7.9898   11.157   0.0000   0.0000   28.006   11.291  ?   ?  0.000000 11.29115 
1 1 1   11   43   15 o   26.326   12.564 -13.4266   21.156 -13.4266   21.156   0.0000   0.0000   26.326   12.564  ?   ?  0.000000 12.56408 
1 1 1   11   43   16 o   26.130   12.384 -10.5711   19.851 -10.5711   19.851   0.0000   0.0000   26.130   12.384  ?   ?  0.000000 12.38428 
1 1 1   11   43   17 o   34.157   11.641   16.501   10.919   16.501   10.919   0.0000   0.0000   34.157   11.641  ?   ?  0.000000 11.64100 
1 1 1   11   43   18 o   29.646   11.186   11.087   10.377   11.087   10.377   0.0000   0.0000   29.646   11.186  ?   ?  0.000000 11.18649 
1 1 1   11   43   19 o   30.509   10.755   12.524   9.3549   12.524   9.3549   0.0000   0.0000   30.509   10.755  ?   ?  0.000000 10.75471 
1 1 1   11   43   20 o   38.093   11.530   21.341   10.929   21.341   10.929   0.0000   0.0000   38.093   11.530  ?   ?  0.000000 11.52989 
1 1 1   11   43   21 f   44.063   10.129   27.303   10.017   27.303   10.017   0.0000   0.0000   44.063   10.129  ?   ?  0.000000 10.12886 
1 1 1   11   44    0 o   34.547   13.427   17.128   15.248   17.128   15.248   0.0000   0.0000   34.547   13.427  ?   ?  0.000000 13.42679 
1 1 1   11   44    2 o   54.966   11.862   43.627   14.509   43.627   14.509   0.0000   0.0000   54.966   11.862  ?   ?  0.000000 11.86244 
1 1 1   11   44    3 o   28.545   11.669   8.4164   12.111   8.4164   12.111   0.0000   0.0000   28.545   11.669  ?   ?  0.000000 11.66914 
1 1 1   11   44    4 o   28.822   11.261   9.7357   10.770   9.7357   10.770   0.0000   0.0000   28.822   11.261  ?   ?  0.000000 11.26078 
1 1 1   11   44    5 o   21.784   9.3159   1.9777   8.2613   1.9777   8.2613   0.0000   0.0000   21.784   9.3159  ?   ?  0.000000 9.315939 
1 1 1   11   44    6 o   35.179   15.772   11.948   26.316   11.948   26.316   0.0000   0.0000   35.179   15.772  ?   ?  0.000000 15.77201 
1 1 1   11   44    7 o   33.099   10.523   15.148   8.9788   15.148   8.9788   0.0000   0.0000   33.099   10.523  ?   ?  0.000000 10.52344 
1 1 1   11   44    8 o   30.299   11.484   11.675   10.964   11.675   10.964   0.0000   0.0000   30.299   11.484  ?   ?  0.000000 11.48380 
1 1 1   11   44    9 o   25.828   10.590   6.0397   10.010   6.0397   10.010   0.0000   0.0000   25.828   10.590  ?   ?  0.000000 10.58954 
1 1 1   11   44   10 o   30.847   11.497   12.546   10.891   12.546   10.891   0.0000   0.0000   30.847   11.497  ?   ?  0.000000 11.49736 
1 1 1   11   44   11 o   29.269   12.259   8.4730   13.819   8.4730   13.819   0.0000   0.0000   29.269   12.259  ?   ?  0.000000 12.25890 
1 1 1   11   44   12 o   32.393   12.780   13.912   13.988   13.912   13.988   0.0000   0.0000   32.393   12.780  ?   ?  0.000000 12.77962 
1 1 1   11   44   13 o   24.113   10.569   1.8882   11.176   1.8882   11.176   0.0000   0.0000   24.113   10.569  ?   ?  0.000000 10.56931 
1 1 1   11   44   14 o   43.523   12.207   28.496   12.670   28.496   12.670   0.0000   0.0000   43.523   12.207  ?   ?  0.000000 12.20708 
1 1 1   11   44   15 o   38.541   11.999   22.220   11.733   22.220   11.733   0.0000   0.0000   38.541   11.999  ?   ?  0.000000 11.99935 
1 1 1   11   44   16 o   31.088   14.130   5.2675   21.976   5.2675   21.976   0.0000   0.0000   31.088   14.130  ?   ?  0.000000 14.12951 
1 1 1   11   44   17 o   24.463   10.128   5.1628   9.2753   5.1628   9.2753   0.0000   0.0000   24.463   10.128  ?   ?  0.000000 10.12793 
1 1 1   11   44   18 o   24.542   9.9899   5.8295   8.8298   5.8295   8.8298   0.0000   0.0000   24.542   9.9899  ?   ?  0.000000 9.989859 
1 1 1   11   44   19 o   34.647   11.370   18.023   10.430   18.023   10.430   0.0000   0.0000   34.647   11.370  ?   ?  0.000000 11.37026 
1 1 1   11   44   20 o   34.929   11.400   18.560   10.491   18.560   10.491   0.0000   0.0000   34.929   11.400  ?   ?  0.000000 11.39975 
1 1 1   11   45    2 o   23.750   10.858  -1.4692   13.225  -1.4692   13.225   0.0000   0.0000   23.750   10.858  ?   ?  0.000000 10.85823 
1 1 1   11   45    3 o   48.541   12.891   37.266   14.584   37.266   14.584   0.0000   0.0000   48.541   12.891  ?   ?  0.000000 12.89073 
1 1 1   11   45    4 f   51.274   13.308   42.031   15.777   42.031   15.777   0.0000   0.0000   51.274   13.308  ?   ?  0.000000 13.30797 
1 1 1   11   45    5 o   25.424   10.456   6.2945   9.7987   6.2945   9.7987   0.0000   0.0000   25.424   10.456  ?   ?  0.000000 10.45620 
1 1 1   11   45    6 o   24.916   10.610   4.6128   10.635   4.6128   10.635   0.0000   0.0000   24.916   10.610  ?   ?  0.000000 10.60991 
1 1 1   11   45    7 o   30.055   14.136  -0.7826   24.961  -0.7826   24.961   0.0000   0.0000   30.055   14.136  ?   ?  0.000000 14.13555 
1 1 1   11   45    8 o   43.171   11.711   28.088   11.881   28.088   11.881   0.0000   0.0000   43.171   11.711  ?   ?  0.000000 11.71099 
1 1 1   11   45    9 o   21.196   9.8522  -4.8768   11.550  -4.8768   11.550   0.0000   0.0000   21.196   9.8522  ?   ?  0.000000 9.852205 
1 1 1   11   45   10 o   21.222   9.8532  -4.7042   11.501  -4.7042   11.501   0.0000   0.0000   21.222   9.8532  ?   ?  0.000000 9.853168 
1 1 1   11   45   12 o   32.256   12.781   14.672   14.048   14.672   14.048   0.0000   0.0000   32.256   12.781  ?   ?  0.000000 12.78150 
1 1 1   11   45   13 o   28.930   12.121   9.2287   13.518   9.2287   13.518   0.0000   0.0000   28.930   12.121  ?   ?  0.000000 12.12145 
1 1 1   11   45   14 o   19.532   9.1114  -5.2541   10.020  -5.2541   10.020   0.0000   0.0000   19.532   9.1114  ?   ?  0.000000 9.111408 
1 1 1   11   45   15 o   20.933   9.4026  -0.6406   9.4010  -0.6406   9.4010   0.0000   0.0000   20.933   9.4026  ?   ?  0.000000 9.402583 
1 1 1   11   45   16 o   19.427   8.9174  -2.8551   9.0404  -2.8551   9.0404   0.0000   0.0000   19.427   8.9174  ?   ?  0.000000 8.917398 
1 1 1   11   45   17 o   29.203   13.596   3.4042   22.132   3.4042   22.132   0.0000   0.0000   29.203   13.596  ?   ?  0.000000 13.59578 
1 1 1   11   45   18 o   17.555   8.2005  -4.6940   8.1611  -4.6940   8.1611   0.0000   0.0000   17.555   8.2005  ?   ?  0.000000 8.200465 
1 1 1   11   45   19 o   27.967   10.635   10.817   9.4223   10.817   9.4223   0.0000   0.0000   27.967   10.635  ?   ?  0.000000 10.63491 
1 1 1   11   46    0 o   45.005   15.280   40.278   18.809   40.278   18.809   0.0000   0.0000   45.005   15.280  ?   ?  0.000000 15.27956 
1 1 1   11   46    1 o   47.392   15.122   43.124   18.528   43.124   18.528   0.0000   0.0000   47.392   15.122  ?   ?  0.000000 15.12240 
1 1 1   11   46    2 o   28.128   11.848   9.5058   13.024   9.5058   13.024   0.0000   0.0000   28.128   11.848  ?   ?  0.000000 11.84844 
1 1 1   11   46    3 o   29.176   12.312   10.733   14.103   10.733   14.103   0.0000   0.0000   29.176   12.312  ?   ?  0.000000 12.31172 
1 1 1   11   46    4 o   34.915   13.245   20.398   14.593   20.398   14.593   0.0000   0.0000   34.915   13.245  ?   ?  0.000000 13.24487 
1 1 1   11   46    5 f   33.087   12.057   17.061   11.864   17.061   11.864   0.0000   0.0000   33.087   12.057  ?   ?  0.000000 12.05706 
1 1 1   11   46    6 o   20.554   9.4645  -2.9329   10.295  -2.9329   10.295   0.0000   0.0000   20.554   9.4645  ?   ?  0.000000 9.464507 
1 1 1   11   46    7 o   28.925   11.849   10.703   12.518   10.703   12.518   0.0000   0.0000   28.925   11.849  ?   ?  0.000000 11.84878 
1 1 1   11   46    8 o   19.050   9.6280 -49.2277   20.337 -49.2277   20.337   0.0000   0.0000   19.050   9.6280  ?   ?  0.000000 9.627966 
1 1 1   11   46    9 o   24.595   12.043 -19.5960   22.841 -19.5960   22.841   0.0000   0.0000   24.595   12.043  ?   ?  0.000000 12.04330 
1 1 1   11   46   10 o   30.136   12.189   12.641   13.049   12.641   13.049   0.0000   0.0000   30.136   12.189  ?   ?  0.000000 12.18920 
1 1 1   11   46   11 o   24.425   10.843   2.7627   12.123   2.7627   12.123   0.0000   0.0000   24.425   10.843  ?   ?  0.000000 10.84345 
1 1 1   11   46   12 o   34.326   12.497   19.220   12.741   19.220   12.741   0.0000   0.0000   34.326   12.497  ?   ?  0.000000 12.49667 
1 1 1   11   46   13 o   48.963   13.750   41.843   16.065   41.843   16.065   0.0000   0.0000   48.963   13.750  ?   ?  0.000000 13.74981 
1 1 1   11   46   14 o   26.667   11.077   8.4451   11.147   8.4451   11.147   0.0000   0.0000   26.667   11.077  ?   ?  0.000000 11.07736 
1 1 1   11   46   15 o   20.805   9.2397   0.9088   8.8104   0.9088   8.8104   0.0000   0.0000   20.805   9.2397  ?   ?  0.000000 9.239674 
1 1 1   11   46   16 o   28.056   10.960   11.149   10.201   11.149   10.201   0.0000   0.0000   28.056   10.960  ?   ?  0.000000 10.95988 
1 1 1   11   46   17 o   25.545   10.489   7.7611   9.8414   7.7611   9.8414   0.0000   0.0000   25.545   10.489  ?   ?  0.000000 10.48949 
1 1 1   11   46   18 o   32.836   15.040   18.243   25.526   18.243   25.526   0.0000   0.0000   32.836   15.040  ?   ?  0.000000 15.03959 
1 1 1   11   47    0 o   29.858   12.684   14.260   15.139   14.260   15.139   0.0000   0.0000   29.858   12.684  ?   ?  0.000000 12.68450 
1 1 1   11   47    1 o   27.759   12.105   9.7629   14.493   9.7629   14.493   0.0000   0.0000   27.759   12.105  ?   ?  0.000000 12.10451 
1 1 1   11   47    2 o   25.318   11.320   4.8511   13.459   4.8511   13.459   0.0000   0.0000   25.318   11.320  ?   ?  0.000000 11.32043 
1 1 1   11   47    3 o   40.317   13.208   29.571   14.077   29.571   14.077   0.0000   0.0000   40.317   13.208  ?   ?  0.000000 13.20843 
1 1 1   11   47    5 o   24.944   11.029   4.7796   12.416   4.7796   12.416   0.0000   0.0000   24.944   11.029  ?   ?  0.000000 11.02884 
1 1 1   11   47    6 o   25.767   10.914   7.4468   11.152   7.4468   11.152   0.0000   0.0000   25.767   10.914  ?   ?  0.000000 10.91435 
1 1 1   11   47    7 o   50.505   11.227   39.802   12.662   39.802   12.662   0.0000   0.0000   50.505   11.227  ?   ?  0.000000 11.22743 
1 1 1   11   47    8 o   25.221   12.366 -13.8543   24.318 -13.8543   24.318   0.0000   0.0000   25.221   12.366  ?   ?  0.000000 12.36566 
1 1 1   11   47    9 o   26.045   12.702  -9.4839   24.666  -9.4839   24.666   0.0000   0.0000   26.045   12.702  ?   ?  0.000000 12.70175 
1 1 1   11   47   10 o   31.339   14.740   14.581   27.144   14.581   27.144   0.0000   0.0000   31.339   14.740  ?   ?  0.000000 14.73965 
1 1 1   11   47   11 o   26.941   11.470   9.1315   12.425   9.1315   12.425   0.0000   0.0000   26.941   11.470  ?   ?  0.000000 11.47018 
1 1 1   11   47   12 o   36.278   12.720   23.688   13.073   23.688   13.073   0.0000   0.0000   36.278   12.720  ?   ?  0.000000 12.71967 
1 1 1   11   47   13 o   27.972   11.671   11.153   12.454   11.153   12.454   0.0000   0.0000   27.972   11.671  ?   ?  0.000000 11.67101 
1 1 1   11   47   14 f   26.564   10.988   9.3557   10.905   9.3557   10.905   0.0000   0.0000   26.564   10.988  ?   ?  0.000000 10.98818 
1 1 1   11   47   15 o   27.082   10.683   10.428   9.7728   10.428   9.7728   0.0000   0.0000   27.082   10.683  ?   ?  0.000000 10.68271 
1 1 1   11   47   16 o   28.506   11.141   12.193   10.546   12.193   10.546   0.0000   0.0000   28.506   11.141  ?   ?  0.000000 11.14110 
1 1 1   11   48    1 o   20.273   9.6181  -4.1403   12.032  -4.1403   12.032   0.0000   0.0000   20.273   9.6181  ?   ?  0.000000 9.618061 
1 1 1   11   48    2 o   33.247   12.662   21.847   13.369   21.847   13.369   0.0000   0.0000   33.247   12.662  ?   ?  0.000000 12.66189 
1 1 1   11   48    3 o   33.955   11.863   21.043   11.365   21.043   11.365   0.0000   0.0000   33.955   11.863  ?   ?  0.000000 11.86293 
1 1 1   11   48    4 o   29.637   12.281   15.713   13.656   15.713   13.656   0.0000   0.0000   29.637   12.281  ?   ?  0.000000 12.28143 
1 1 1   11   48    5 o   24.351   10.911   5.2872   12.576   5.2872   12.576   0.0000   0.0000   24.351   10.911  ?   ?  0.000000 10.91132 
1 1 1   11   48    6 o   23.746   10.373   5.5811   10.683   5.5811   10.683   0.0000   0.0000   23.746   10.373  ?   ?  0.000000 10.37265 
1 1 1   11   48    7 o   36.905   12.381   25.269   12.350   25.269   12.350   0.0000   0.0000   36.905   12.381  ?   ?  0.000000 12.38126 
1 1 1   11   48    8 o   22.015   9.9125   2.2442   10.520   2.2442   10.520   0.0000   0.0000   22.015   9.9125  ?   ?  0.000000 9.912542 
1 1 1   11   48    9 o   21.915   10.231  -1.2440   12.674  -1.2440   12.674   0.0000   0.0000   21.915   10.231  ?   ?  0.000000 10.23117 
1 1 1   11   48   10 o   30.486   14.753   16.455   31.601   16.455   31.601   0.0000   0.0000   30.486   14.753  ?   ?  0.000000 14.75324 
1 1 1   11   48   11 o   27.742   11.545   11.783   12.140   11.783   12.140   0.0000   0.0000   27.742   11.545  ?   ?  0.000000 11.54493 
1 1 1   11   48   12 o   26.488   10.958   9.8963   10.846   9.8963   10.846   0.0000   0.0000   26.488   10.958  ?   ?  0.000000 10.95796 
1 1 1   11   48   13 o   26.515   10.807   9.9999   10.348   9.9999   10.348   0.0000   0.0000   26.515   10.807  ?   ?  0.000000 10.80657 
1 1 1   11   49    0 o   30.237   12.793   20.754   15.294   20.754   15.294   0.0000   0.0000   30.237   12.793  ?   ?  0.000000 12.79330 
1 1 1   11   49    1 o   30.139   14.155   26.065   24.880   26.065   24.880   0.0000   0.0000   30.139   14.155  ?   ?  0.000000 14.15540 
1 1 1   11   49    2 o   22.456   9.9578   4.9584   10.195   4.9584   10.195   0.0000   0.0000   22.456   9.9578  ?   ?  0.000000 9.957777 
1 1 1   11   49    3 o   24.558   10.720   8.1329   11.394   8.1329   11.394   0.0000   0.0000   24.558   10.720  ?   ?  0.000000 10.72027 
1 1 1   11   49    4 f   24.041   10.591   6.9475   11.353   6.9475   11.353   0.0000   0.0000   24.041   10.591  ?   ?  0.000000 10.59136 
1 1 1   11   49    5 o   26.145   11.166   10.616   11.840   10.616   11.840   0.0000   0.0000   26.145   11.166  ?   ?  0.000000 11.16605 
1 1 1   11   49    6 o   25.086   10.742   8.7612   11.010   8.7612   11.010   0.0000   0.0000   25.086   10.742  ?   ?  0.000000 10.74208 
1 1 1   11   49    8 o   30.243   14.535   21.253   29.419   21.253   29.419   0.0000   0.0000   30.243   14.535  ?   ?  0.000000 14.53456 
1 1 1   12  -43    7 o   83.525   10.333   89.385   19.364   89.385   19.364   0.0000   0.0000   83.525   10.333  ?   ?  0.000000 10.33289 
1 1 1   12  -43    8 o   33.219   13.162   11.540   14.896   0.0000   0.0000   11.540   14.896  ?   ?    33.219   13.162 0.000000 13.16190 
1 1 1   12  -43    9 o   24.429   9.9257   4.2991   8.6981   2.3602   11.192   7.2570   13.823   25.426   10.857   30.127   12.408 -4.701469 16.48742 
1 1 1   12  -43   10 o   23.604   9.7274   3.4371   8.5030   19.007   10.888 -20.9069   13.614   37.685   11.529   19.375   9.4462 18.31078 14.90463 
1 1 1   12  -43   11 o   27.507   11.824   2.9744   13.436   0.0000   0.0000   2.9744   13.436  ?   ?    27.507   11.824 0.000000 11.82401 
1 1 1   12  -43   12 o   29.204   12.225   5.9307   13.730   0.0000   0.0000   5.9307   13.730  ?   ?    29.204   12.225 0.000000 12.22482 
1 1 1   12  -43   13 f   33.944   11.223   15.040   10.155   6.7800   15.465   21.303   13.466   30.666   12.914   39.301   12.920 -8.635223 18.26763 
1 1 1   12  -43   14 o   71.941   12.913   71.632   20.514   71.632   20.514   0.0000   0.0000   71.941   12.913  ?   ?  0.000000 12.91329 
1 1 1   12  -42    2 o   33.227   12.695   12.089   13.466   0.0000   0.0000   12.089   13.466  ?   ?    33.227   12.695 0.000000 12.69493 
1 1 1   12  -42    3 o   21.072   9.1811  -0.3368   8.3227   10.556   11.562 -12.0519   11.990   31.200   11.800   20.246   9.6042 10.95397 15.21437 
1 1 1   12  -42    4 o   23.408   9.6441   3.1615   8.3549   2.2175   11.601   4.1789   12.043   25.885   11.054   27.359   11.451 -1.473778 15.91539 
1 1 1   12  -42    5 f   30.181   10.749   10.681   9.3661   13.865   12.904   7.1368   13.616   34.120   12.552   30.162   12.356 3.958555 17.61334 
1 1 1   12  -42    6 o   79.659   7.7992   77.503   14.060   67.620   19.023   89.404   20.874   71.474   12.037   83.009   11.259 -11.53480 16.48229 
1 1 1   12  -42    7 o   28.054   11.765   4.5430   12.753   4.5430   12.753   0.0000   0.0000   28.054   11.765  ?   ?  0.000000 11.76510 
1 1 1   12  -42    8 o   31.134   12.266   9.6099   12.870   9.6099   12.870   0.0000   0.0000   31.134   12.266  ?   ?  0.000000 12.26579 
1 1 1   12  -42    9 o   34.749   12.204   15.210   12.039   15.210   12.039   0.0000   0.0000   34.749   12.204  ?   ?  0.000000 12.20420 
1 1 1   12  -42   10 o   15.090   7.3860 -15.2039   8.5652 -12.5318   12.891 -17.3161   11.461   20.957   9.9464   18.044   8.7678 2.913267 13.25909 
1 1 1   12  -42   11 o   19.686   9.0574  -5.3575   9.4022   11.216   13.843 -19.5508   12.810   32.537   12.750   18.918   9.2101 13.61930 15.72892 
1 1 1   12  -42   12 o   14.723   7.2183 -15.1063   8.2841  -7.5281   12.398 -21.2190   11.135   22.093   10.248   16.682   8.2164 5.411024 13.13510 
1 1 1   12  -42   14 o   15.872   7.6822 -12.5139   8.5777  -7.1518   13.642 -16.0199   11.031   23.367   10.808   17.841   8.6534 5.526236 13.84521 
1 1 1   12  -42   15 o   42.153   13.644   25.187   15.045   0.0000   0.0000   25.187   15.045  ?   ?    42.153   13.644 0.000000 13.64413 
1 1 1   12  -42   16 o   74.061   8.4816   68.694   14.141   78.733   20.531   59.634   19.505   76.186   12.164   64.919   13.545 11.26726 18.20489 
1 1 1   12  -42   17 o   29.853   11.238   10.181   10.458   37.917   15.931 -10.8281   13.865   51.415   13.387   22.226   10.478 29.18913 16.99995 
1 1 1   12  -42   18 o   28.362   11.056   8.3258   10.364   32.288   15.959  -9.1522   13.630   46.952   13.868   22.508   10.541 24.44409 17.41964 
1 1 1   12  -42   19 o   48.064   14.759   34.954   17.822   34.954   17.822   0.0000   0.0000   48.064   14.759  ?   ?  0.000000 14.75896 
1 1 1   12  -42   20 o   26.739   11.851   0.4954   14.420   0.4954   14.420   0.0000   0.0000   26.739   11.851  ?   ?  0.000000 11.85082 
1 1 1   12  -41    0 o   46.965   10.124   28.311   10.578   25.376   13.889   32.365   16.324   43.435   12.965   48.453   13.946 -5.018288 19.04111 
1 1 1   12  -41    1 o   18.110   8.3740  -5.6841   8.1819 -12.1600   11.967   0.0000   11.212   20.260   9.6061   24.464   10.657 -4.204161 14.34771 
1 1 1   12  -41    2 o   54.599   14.318   41.375   18.139   0.0000   0.0000   41.375   18.139  ?   ?    54.599   14.318 0.000000 14.31833 
1 1 1   12  -41    3 o   58.919   13.979   47.662   18.594   0.0000   0.0000   47.662   18.594  ?   ?    58.919   13.979 0.000000 13.97854 
1 1 1   12  -41    4 o   39.468   11.657   20.399   11.275   36.626   15.776   3.4561   16.121   51.949   13.217   30.254   12.977 21.69478 18.52306 
1 1 1   12  -41    5 f   50.464   10.396   32.713   11.626   39.543   16.778   26.405   16.125   53.791   13.601   44.087   14.112 9.704380 19.59923 
1 1 1   12  -41    6 o   44.811   13.245   27.163   14.553   27.163   14.553   0.0000   0.0000   44.811   13.245  ?   ?  0.000000 13.24519 
1 1 1   12  -41    7 o   34.644   13.283   13.089   14.776   0.0000   0.0000   13.089   14.776  ?   ?    34.644   13.283 0.000000 13.28251 
1 1 1   12  -41    8 o   19.040   8.6208  -3.5205   8.0866  -1.7806   10.360  -6.2335   12.937   22.661   10.044   23.382   10.709 -0.7209530 14.68198 
1 1 1   12  -41    9 o   26.631   11.664  -0.0000   13.585  -0.0000   13.585   0.0000   0.0000   26.631   11.664  ?   ?  0.000000 11.66355 
1 1 1   12  -41   11 f   46.586   14.140   30.114   16.421   30.114   16.421   0.0000   0.0000   46.586   14.140  ?   ?  0.000000 14.14024 
1 1 1   12  -41   12 o   81.001   8.0890   80.249   14.820   94.669   21.028   66.018   20.889   85.942   10.920   69.625   13.575 16.31651 17.42186 
1 1 1   12  -41   13 o   44.202   10.934   25.726   11.017   32.862   16.470   19.946   14.822   48.429   14.029   38.997   13.552 9.432331 19.50575 
1 1 1   12  -41   14 o   68.077   12.456   62.050   18.723   0.0000   0.0000   62.050   18.723  ?   ?    68.077   12.456 0.000000 12.45562 
1 1 1   12  -41   15 o   47.920   13.565   32.166   15.572   0.0000   0.0000   32.166   15.572  ?   ?    47.920   13.565 0.000000 13.56526 
1 1 1   12  -41   16 o   98.038   7.4864  116.975   16.698   90.754   23.999  141.581   23.248   81.448   13.313  105.904   9.6829 -24.45658 16.46168 
1 1 1   12  -41   17 o   71.694   8.4001   63.934   13.544   39.980   19.910   84.570   18.479   51.713   15.543   81.188   10.150 -29.47562 18.56343 
1 1 1   12  -41   18 o   46.474   14.678   31.630   17.493   31.630   17.493   0.0000   0.0000   46.474   14.678  ?   ?  0.000000 14.67791 
1 1 1   12  -41   19 o   32.164   10.793   13.252   9.3844   10.133   13.494   16.173   13.059   31.395   12.499   35.312   12.680 -3.916325 17.80432 
1 1 1   12  -41   20 o   42.044   11.611   24.323   11.560   43.725   17.394   8.9729   15.471   54.908   13.828   31.609   13.083 23.29884 19.03643 
1 1 1   12  -41   21 o   37.543   14.070   19.076   16.355   19.076   16.355   0.0000   0.0000   37.543   14.070  ?   ?  0.000000 14.06966 
1 1 1   12  -41   22 o   31.400   13.086   8.8637   15.632   8.8637   15.632   0.0000   0.0000   31.400   13.086  ?   ?  0.000000 13.08642 
1 1 1   12  -40    0 o   52.628   10.311   35.176   11.995   18.927   15.805   57.250   18.421   39.129   13.961   66.104   12.616 -26.97442 18.81662 
1 1 1   12  -40    1 o   88.136   7.7425   93.518   15.485   82.580   20.064  109.632   24.351   80.781   11.130   92.786   11.708 -12.00507 16.15423 
1 1 1   12  -40    2 o   32.569   11.032   12.715   9.8052   8.6263   14.348   16.297   13.430   32.055   12.846   36.703   12.890 -4.648205 18.19819 
1 1 1   12  -40    3 o   62.675   12.895   51.597   17.909   0.0000   0.0000   51.597   17.909  ?   ?    62.675   12.895 0.000000 12.89500 
1 1 1   12  -40    5 o   24.782   10.289   2.9368   9.6111   5.4869   12.272  -1.1085   15.456   28.740   11.747   28.038   12.355 0.7012768 17.04838 
1 1 1   12  -40    6 f   27.270   11.891  -0.0002   13.987  -0.0002   13.987   0.0000   0.0000   27.270   11.891  ?   ?  0.000000 11.89142 
1 1 1   12  -40    7 o   24.142   9.8344   3.5370   8.5647 -10.3028   11.011   24.740   13.628   19.930   9.3780   43.409   12.814 -23.47935 15.87915 
1 1 1   12  -40    8 o   48.217   10.654   29.727   11.462   29.867   15.909   29.576   16.528   47.203   13.821   46.913   14.175 0.2907448 19.79743 
1 1 1   12  -40    9 o   52.249   10.622   34.791   12.288   30.548   18.071   38.440   16.759   47.449   14.909   53.487   13.630 -6.037949 20.20094 
1 1 1   12  -40   10 o   30.475   12.555   6.1592   14.161   6.1592   14.161   0.0000   0.0000   30.475   12.555  ?   ?  0.000000 12.55549 
1 1 1   12  -40   11 o   42.665   14.107   23.947   16.045   23.947   16.045   0.0000   0.0000   42.665   14.107  ?   ?  0.000000 14.10742 
1 1 1   12  -40   12 o   60.608   9.1508   45.555   12.318   44.253   17.979   46.708   16.911   57.134   13.868   59.387   12.800 -2.252136 18.87235 
1 1 1   12  -40   13 o   36.762   12.905   16.629   13.461   0.0000   0.0000   16.629   13.461  ?   ?    36.762   12.905 0.000000 12.90539 
1 1 1   12  -40   14 o   37.908   11.335   18.583   10.609   35.876   15.939   4.8295   14.215   51.446   13.388   29.634   12.424 21.81214 18.26455 
1 1 1   12  -40   15 o   30.206   11.102   10.054   10.091   21.971   15.672   1.6125   13.190   40.902   13.946   27.118   11.687 13.78374 18.19543 
1 1 1   12  -40   16 o   53.890   13.262   39.534   16.270   0.0000   0.0000   39.534   16.270  ?   ?    53.890   13.262 0.000000 13.26179 
1 1 1   12  -40   17 o   12.079   6.0540 -19.8180   7.1949 -27.4764   13.264 -16.6248   8.5646   17.744   8.7816   14.746   7.2516 2.998560 11.38871 
1 1 1   12  -40   18 o   30.624   10.994   10.936   9.8178   3.2844   15.413   16.161   12.736   29.438   12.659   35.805   12.554 -6.366688 17.82897 
1 1 1   12  -40   19 o   43.346   11.182   24.995   11.184   43.955   17.103   10.830   14.783   56.277   13.442   32.882   13.085 23.39508 18.75900 
1 1 1   12  -40   20 o   34.237   10.651   15.248   9.2463   15.236   16.107   15.253   11.292   35.850   13.836   34.494   11.836 1.355869 18.20796 
1 1 1   12  -40   21 o   34.595   10.400   15.704   8.9129   28.778   14.162   7.1296   11.469   45.277   12.977   28.434   11.453 16.84239 17.30817 
1 1 1   12  -40   22 o   27.258   12.101   0.0000   15.096   0.0000   15.096   0.0000   0.0000   27.258   12.101  ?   ?  0.000000 12.10061 
1 1 1   12  -40   23 o   45.234   14.822   30.660   17.726   30.660   17.726   0.0000   0.0000   45.234   14.822  ?   ?  0.000000 14.82183 
1 1 1   12  -40   24 o   37.210   14.177   18.627   16.765   18.627   16.765   0.0000   0.0000   37.210   14.177  ?   ?  0.000000 14.17740 
1 1 1   12  -39    0 o   92.906   10.590  106.910   22.152  106.910   22.152   0.0000   0.0000   92.906   10.590  ?   ?  0.000000 10.58989 
1 1 1   12  -39    1 o  102.060   7.6361  124.293   17.736  113.943   23.561  137.829   26.944   95.760   10.928  105.088   11.365 -9.328232 15.76665 
1 1 1   12  -39    2 o   63.816   8.5657   49.521   12.215   45.001   16.310   55.294   18.433   59.011   12.449   65.408   12.752 -6.397240 17.82081 
1 1 1   12  -39    3 o   27.285   10.470   6.7646   9.1868  -3.6186   12.267   20.027   13.864   24.108   10.791   39.923   13.109 -15.81430 16.97964 
1 1 1   12  -39    4 o   31.424   11.060   11.192   9.8911   4.8709   12.701   20.936   15.768   28.870   11.892   40.954   13.988 -12.08400 18.36019 
1 1 1   12  -39    5 o   64.304   13.306   54.062   18.968   0.0000   0.0000   54.062   18.968  ?   ?    64.304   13.306 0.000000 13.30604 
1 1 1   12  -39    7 o   53.588   8.7543   35.263   10.383   14.595   13.032   71.196   17.183   35.507   12.676   75.848   10.136 -40.34058 16.23005 
1 1 1   12  -39    8 o  114.213   7.3227  155.211   19.072  154.796   26.187  155.679   27.831  112.088   10.307  111.884   10.993 0.2041626 15.06870 
1 1 1   12  -39    9 o   29.535   12.363   4.2428   14.043   4.2428   14.043   0.0000   0.0000   29.535   12.363  ?   ?  0.000000 12.36342 
1 1 1   12  -39   10 o   56.385   9.7218   39.589   12.113   43.648   17.077   35.480   17.183   57.530   13.225   51.426   14.138 6.104443 19.35992 
1 1 1   12  -39   11 o   59.304   13.475   46.610   17.902   46.610   17.902   0.0000   0.0000   59.304   13.475  ?   ?  0.000000 13.47505 
1 1 1   12  -39   14 o   40.808   11.263   21.520   10.881   38.067   16.335   8.3202   14.589   53.332   13.384   32.000   12.908 21.33199 18.59395 
1 1 1   12  -39   15 o   78.963   8.0118   75.503   14.302   93.296   20.748   59.391   19.743   86.131   10.740   66.885   13.344 19.24635 17.12949 
1 1 1   12  -39   16 o   25.880   10.432   4.7912   9.5229   14.405   15.102  -1.5547   12.270   35.851   13.502   24.844   10.975 11.00682 17.39999 
1 1 1   12  -39   17 o   30.457   12.038   8.3268   12.434   0.0000   0.0000   8.3268   12.434  ?   ?    30.457   12.038 0.000000 12.03835 
1 1 1   12  -39   18 o   65.235   12.343   55.955   17.783   0.0000   0.0000   55.955   17.783  ?   ?    65.235   12.343 0.000000 12.34304 
1 1 1   12  -39   19 o   16.228   7.7534  -9.9774   8.1045 -18.0442   13.859  -5.7853   9.9908   20.559   9.9049   20.365   9.3578 0.1938381 13.62625 
1 1 1   12  -39   20 o   52.339   8.8002   34.228   10.185   35.442   15.704   33.347   13.380   50.881   13.313   50.114   11.836 0.7678032 17.81370 
1 1 1   12  -39   21 o   60.985   9.0131   46.537   12.222   50.294   18.669   43.718   16.168   60.285   13.807   56.833   12.726 3.451843 18.77720 
1 1 1   12  -39   22 o   32.537   10.991   13.245   9.7318   4.7377   15.969   18.271   12.274   30.383   12.972   37.278   12.339 -6.894760 17.90318 
1 1 1   12  -39   23 o   28.553   12.407   2.3874   15.112   2.3874   15.112   0.0000   0.0000   28.553   12.407  ?   ?  0.000000 12.40672 
1 1 1   12  -39   24 o   81.227   11.225   87.103   20.344   87.103   20.344   0.0000   0.0000   81.227   11.225  ?   ?  0.000000 11.22515 
1 1 1   12  -39   25 o   47.827   14.897   34.433   18.082   34.433   18.082   0.0000   0.0000   47.827   14.897  ?   ?  0.000000 14.89706 
1 1 1   12  -38    0 o  117.460   10.024  168.119   26.734  168.119   26.734   0.0000   0.0000  117.460   10.024  ?   ?  0.000000 10.02406 
1 1 1   12  -38    1 o   43.353   13.442   24.058   14.740   24.058   14.740   0.0000   0.0000   43.353   13.442  ?   ?  0.000000 13.44158 
1 1 1   12  -38    2 o   63.605   9.2563   49.424   13.101   61.349   17.578   34.523   19.650   70.001   11.342   50.944   15.469 19.05661 19.18125 
1 1 1   12  -38    3 o   25.605   9.9051   5.5505   8.2692   15.979   14.031   0.0001   10.236   37.147   13.164   23.838   10.284 13.30958 16.70501 
1 1 1   12  -38    4 o   33.401   11.258   13.132   10.210   24.401   14.687   2.5924   14.203   43.658   13.396   29.031   12.308 14.62688 18.19206 
1 1 1   12  -38    5 o   40.423   9.6285   20.409   8.7945   20.264   10.865   20.684   14.978   40.054   11.328   40.879   13.634 -0.8257332 17.72596 
1 1 1   12  -38    7 o   53.466   13.876   37.494   17.154   0.0000   0.0000   37.494   17.154  ?   ?    53.466   13.876 0.000000 13.87627 
1 1 1   12  -38    8 o   52.851   11.657   35.544   13.743   35.544   13.743   0.0000   0.0000   52.851   11.657  ?   ?  0.000000 11.65665 
1 1 1   12  -38    9 f   64.428   7.8889   49.868   11.409   49.060   14.583   51.143   18.317   62.837   10.493   62.917   13.125 -0.8031082E-01 16.80390 
1 1 1   12  -38   10 o   73.117   12.130   67.648   19.620   0.0000   0.0000   67.648   19.620  ?   ?    73.117   12.130 0.000000 12.12989 
1 1 1   12  -38   11 o   72.844   8.3883   63.995   13.752   73.459   19.653   54.915   19.251   76.517   11.564   65.039   13.359 11.47787 17.66909 
1 1 1   12  -38   12 o   72.172   8.2678   62.797   13.432   72.850   19.575   53.850   18.466   76.127   11.581   64.559   12.928 11.56723 17.35706 
1 1 1   12  -38   13 o   73.717   12.275   69.232   20.015   69.232   20.015   0.0000   0.0000   73.717   12.275  ?   ?  0.000000 12.27544 
1 1 1   12  -38   14 o   56.986   13.921   43.121   18.028   43.121   18.028   0.0000   0.0000   56.986   13.921  ?   ?  0.000000 13.92098 
1 1 1   12  -38   15 o   50.424   10.212   32.026   11.399   32.632   17.280   31.559   15.168   49.372   14.390   48.909   13.217 0.4627838 19.53839 
1 1 1   12  -38   16 o   20.156   9.0672  -3.3758   8.7796   0.0000   14.063  -5.5322   11.239   27.394   11.935   22.092   10.066 5.302053 15.61263 
1 1 1   12  -38   17 o  103.714   7.3550  128.491   17.374  144.416   25.023  113.667   24.142  108.012   10.227   94.963   11.312 13.04881 15.24965 
1 1 1   12  -38   18 o   60.654   12.570   48.246   16.903   0.0000   0.0000   48.246   16.903  ?   ?    60.654   12.570 0.000000 12.56997 
1 1 1   12  -38   19 o   44.226   13.220   26.060   14.434   0.0000   0.0000   26.060   14.434  ?   ?    44.226   13.220 0.000000 13.22030 
1 1 1   12  -38   20 o   34.971   10.741   15.523   9.4381   27.310   16.485   9.7753   11.512   44.901   14.257   30.862   11.750 14.03817 18.47535 
1 1 1   12  -38   21 o   36.409   10.863   17.050   9.7518  -3.6745   16.111   29.033   12.251   27.283   12.277   47.013   11.470 -19.73032 16.80186 
1 1 1   12  -38   22 o   38.709   10.806   19.495   9.9534   5.5714   16.340   27.710   12.551   31.337   13.239   45.664   11.879 -14.32727 17.78702 
1 1 1   12  -38   23 o   41.080   10.004   21.806   9.3321   37.458   14.635   11.081   12.115   52.852   12.309   31.908   12.076 20.94457 17.24375 
1 1 1   12  -38   24 o   12.522   6.2235 -16.3180   6.9352 -26.9131   13.877 -12.7905   8.0069   18.434   9.0968   15.076   7.3265 3.357059 11.68030 
1 1 1   12  -38   25 o   48.479   14.523   33.805   17.404   33.805   17.404   0.0000   0.0000   48.479   14.523  ?   ?  0.000000 14.52284 
1 1 1   12  -38   26 o   50.007   14.916   36.967   18.389   36.967   18.389   0.0000   0.0000   50.007   14.916  ?   ?  0.000000 14.91601 
1 1 1   12  -37    0 o   40.708   11.216   20.828   10.800   20.844   14.417   20.807   16.304   41.071   13.361   41.492   14.223 -0.4207039 19.51423 
1 1 1   12  -37    1 o   78.800   8.0464   74.076   14.332   82.824   19.520   63.844   21.109   82.244   10.599   70.659   13.524 11.58501 17.18282 
1 1 1   12  -37    2 o   44.468   13.624   25.040   15.197   25.040   15.197   0.0000   0.0000   44.468   13.624  ?   ?  0.000000 13.62392 
1 1 1   12  -37    3 f   75.620   10.779   70.241   18.158   70.241   18.158   0.0000   0.0000   75.620   10.779  ?   ?  0.000000 10.77941 
1 1 1   12  -37    4 o   77.407   6.9573   70.743   12.214   77.825   16.474   62.099   18.202   80.421   9.0953   70.664   11.641 9.757210 14.77293 
1 1 1   12  -37    5 o   78.839   7.4223   73.641   13.257   75.521   17.286   70.956   20.656   78.941   9.7598   75.277   12.401 3.664001 15.78136 
1 1 1   12  -37    6 o   92.338   7.1682  100.582   15.055   95.331   19.138  109.108   24.385   88.921   9.5371   94.169   11.536 -5.248444 14.96796 
1 1 1   12  -37    8 o   36.538   13.355   14.366   14.572   0.0000   0.0000   14.366   14.572  ?   ?    36.538   13.355 0.000000 13.35513 
1 1 1   12  -37    9 o   92.627   11.244  105.330   23.387   0.0000   0.0000  105.330   23.387  ?   ?    92.627   11.244 0.000000 11.24403 
1 1 1   12  -37   10 f   59.019   8.2618   41.918   10.872   38.406   13.927   47.397   17.397   55.352   11.357   61.014   12.844 -5.661907 17.14495 
1 1 1   12  -37   11 o   35.654   11.319   15.407   10.392   25.712   15.670   7.3174   13.884   44.993   13.843   31.548   12.638 13.44536 18.74472 
1 1 1   12  -37   12 o   28.620   10.756   7.8118   9.5734   7.8282   14.974   7.8005   12.450   32.597   13.102   30.766   12.081 1.830965 17.82212 
1 1 1   12  -37   13 o   69.668   8.5429   58.435   13.359   81.935   19.601   38.053   18.255   81.634   10.734   53.863   14.475 27.77130 18.02069 
1 1 1   12  -37   14 o   32.824   11.296   12.373   10.288   21.414   15.901   5.8653   13.492   41.704   14.049   30.294   12.342 11.40979 18.70066 
1 1 1   12  -37   15 o  123.525   10.345  186.086   29.027  186.086   29.027   0.0000   0.0000  123.525   10.345  ?   ?  0.000000 10.34546 
1 1 1   12  -37   16 o   60.194   13.834   47.502   18.689   47.502   18.689   0.0000   0.0000   60.194   13.834  ?   ?  0.000000 13.83368 
1 1 1   12  -37   17 o   78.111   8.0291   73.256   14.173   85.980   20.833   62.294   19.337   82.996   11.238   69.754   12.554 13.24183 16.84927 
1 1 1   12  -37   18 o   98.050   7.2277  114.294   16.132  119.962   23.860  109.521   21.895   98.400   10.752   94.269   10.299 4.130890 14.88855 
1 1 1   12  -37   19 o   49.362   10.264   30.756   11.236   40.080   17.592   24.332   14.602   54.774   13.969   43.243   13.374 11.53057 19.33850 
1 1 1   12  -37   20 o   23.035   9.7316   1.5007   8.8275   0.0000   0.0000   1.5007   8.8275  ?   ?    23.035   9.7316 0.000000 9.731577 
1 1 1   12  -37   21 o   24.229   9.9637   3.2293   8.8962  -0.4489   15.479   5.0433   10.871   28.277   12.415   27.270   11.090 1.006639 16.64742 
1 1 1   12  -37   22 o   31.269   10.428   11.817   8.7630   8.1610   13.127   14.756   11.769   30.848   12.312   34.843   12.078 -3.995050 17.24733 
1 1 1   12  -37   23 o   62.469   8.2743   47.862   11.558   41.201   18.825   51.892   14.644   54.353   14.739   63.982   10.336 -9.629826 18.00214 
1 1 1   12  -37   24 o   30.727   10.466   11.365   8.8259  -5.0934   15.536   19.208   10.725   26.209   11.899   38.368   11.378 -12.15854 16.46370 
1 1 1   12  -37   25 o   37.673   10.868   18.496   9.9028   14.950   16.555   20.471   12.357   36.347   14.027   39.343   12.324 -2.995953 18.67226 
1 1 1   12  -37   26 o   30.158   11.321   9.8986   10.599   9.8986   10.599   0.0000   0.0000   30.158   11.321  ?   ?  0.000000 11.32112 
1 1 1   12  -37   27 o   26.357   11.139   3.3290   11.573   3.3290   11.573   0.0000   0.0000   26.357   11.139  ?   ?  0.000000 11.13923 
1 1 1   12  -37   28 o   46.153   12.793   29.743   14.004   29.743   14.004   0.0000   0.0000   46.153   12.793  ?   ?  0.000000 12.79282 
1 1 1   12  -36    0 o   94.032   7.3669  104.226   15.754  133.320   22.139   74.384   22.422  105.630   9.2355   76.964   13.182 28.66570 16.09553 
1 1 1   12  -36    1 o   63.008   8.3404   47.520   11.752   49.230   16.990   45.952   16.272   62.738   12.253   60.609   12.135 2.129166 17.24478 
1 1 1   12  -36    2 o   51.405   9.1696   32.140   10.409   43.644   14.826   20.955   14.618   59.366   11.307   41.544   13.449 17.82238 17.57063 
1 1 1   12  -36    3 o   13.338   6.4585  -9.8437   6.0772  -9.8437   6.0772   0.0000   0.0000   13.338   6.4585  ?   ?  0.000000 6.458466 
1 1 1   12  -36    4 o  136.415   9.3689  221.427   29.121  221.427   29.121   0.0000   0.0000  136.415   9.3689  ?   ?  0.000000 9.368856 
1 1 1   12  -36    5 o  134.600   6.7119  211.739   20.645  185.749   27.853  243.428   30.756  124.674   9.8248  143.037   9.4321 -18.36214 13.61953 
1 1 1   12  -36    6 o   65.278   7.1321   50.345   10.499   59.788   14.361   39.502   15.389   70.595   9.0842   56.128   12.301 14.46797 15.29141 
1 1 1   12  -36    7 o   76.766   7.5671   69.645   13.144   55.451   17.152   89.837   20.458   67.041   11.579   86.145   10.581 -19.10405 15.68546 
1 1 1   12  -36    8 o  131.480   10.566  207.798   31.581   0.0000   0.0000  207.798   31.581  ?   ?   131.480   10.566 0.000000 10.56648 
1 1 1   12  -36    9 o   66.579   12.706   55.475   18.685   0.0000   0.0000   55.475   18.685  ?   ?    66.579   12.706 0.000000 12.70574 
1 1 1   12  -36   10 o   23.002   10.503  -7.0967   12.321   0.0000   0.0000  -7.0967   12.321  ?   ?    23.002   10.503 0.000000 10.50271 
1 1 1   12  -36   11 o   43.803   9.5291   23.609   9.2960   21.820   11.859   26.460   14.971   41.851   11.835   45.842   13.403 -3.991405 17.88068 
1 1 1   12  -36   12 o   37.321   11.272   17.033   10.454   18.431   16.327   16.062   13.609   40.208   14.205   37.473   12.988 2.735027 19.24738 
1 1 1   12  -36   13 o  136.708   7.1041  219.329   22.188  222.970   31.341  215.670   31.415  136.240   10.107  133.853   10.318 2.387634 14.44293 
1 1 1   12  -36   14 o   39.498   11.026   19.405   10.363   42.506   17.167   6.1632   12.998   57.706   13.256   30.277   12.194 27.42888 18.01174 
1 1 1   12  -36   15 o  107.810   10.669  141.186   26.022  141.186   26.022   0.0000   0.0000  107.810   10.669  ?   ?  0.000000 10.66882 
1 1 1   12  -36   16 o   47.091   14.525   28.356   17.237   28.356   17.237   0.0000   0.0000   47.091   14.525  ?   ?  0.000000 14.52470 
1 1 1   12  -36   17 o   32.177   13.194   6.3184   15.543   6.3184   15.543   0.0000   0.0000   32.177   13.194  ?   ?  0.000000 13.19429 
1 1 1   12  -36   18 o   42.793   10.389   22.974   10.088   24.680   17.021   22.051   12.524   44.252   14.525   41.757   12.273 2.494686 19.01597 
1 1 1   12  -36   19 o   34.062   11.037   13.989   9.8438   16.336   15.968   12.551   12.502   38.186   13.977   33.990   12.378 4.195229 18.67001 
1 1 1   12  -36   20 o   40.689   10.336   20.887   9.6583   19.109   14.297   22.379   13.099   39.444   13.322   41.860   12.613 -2.415752 18.34562 
1 1 1   12  -36   21 o   45.358   11.746   26.498   12.310   0.0000   0.0000   26.498   12.310  ?   ?    45.358   11.746 0.000000 11.74643 
1 1 1   12  -36   22 o   50.548   11.142   32.692   12.562   0.0000   0.0000   32.692   12.562  ?   ?    50.548   11.142 0.000000 11.14159 
1 1 1   12  -36   23 o   22.529   9.2904   2.5048   7.7626   8.5097   15.517   0.5004   8.9651   32.751   13.276   22.541   9.6735 10.20997 16.42610 
1 1 1   12  -36   24 o   35.395   10.387   15.905   8.9763   5.4300   13.971   23.269   11.714   29.885   12.406   42.213   11.700 -12.32874 17.05303 
1 1 1   12  -36   25 o   28.532   9.7344   9.5546   7.6354   12.801   10.295   5.5854   11.383   32.647   11.297   27.910   11.349 4.736832 16.01361 
1 1 1   12  -36   26 o   19.808   8.6592  -0.7209   7.4569  -6.4764   11.038   4.1117   10.114   21.269   9.7960   25.815   10.621 -4.545534 14.44860 
1 1 1   12  -36   27 o   51.254   9.0316   33.039   10.224   28.019   14.508   37.993   14.412   45.275   13.182   53.368   12.064 -8.092499 17.86908 
1 1 1   12  -36   28 o   56.463   12.329   42.895   15.510   42.895   15.510   0.0000   0.0000   56.463   12.329  ?   ?  0.000000 12.32853 
1 1 1   12  -36   29 o   33.118   12.393   12.846   12.680   12.846   12.680   0.0000   0.0000   33.118   12.393  ?   ?  0.000000 12.39339 
1 1 1   12  -35    0 o   20.625   8.4846   1.7366   6.4541  -7.1736   12.209   5.1923   7.6033   22.904   10.457   24.905   9.5332 -2.001114 14.15020 
1 1 1   12  -35    1 o   81.978   7.5012   79.120   13.941   92.967   20.004   66.045   19.439   88.031   10.095   73.328   11.977 14.70319 15.66381 
1 1 1   12  -35    2 o   75.855   6.9525   67.545   11.956   61.170   15.745   76.227   18.374   71.290   9.9009   79.564   10.316 -8.274277 14.29866 
1 1 1   12  -35    3 o   24.448   9.1628   5.3809   6.9367   12.724   10.198  -0.9414   9.4631   33.484   11.251   22.680   9.8365 10.80424 14.94479 
1 1 1   12  -35    4 o  105.063   9.0819  130.766   21.659  130.766   21.659   0.0000   0.0000  105.063   9.0819  ?   ?  0.000000 9.081882 
1 1 1   12  -35    5 o   78.985   9.8576   74.750   17.462   74.750   17.462   0.0000   0.0000   78.985   9.8576  ?   ?  0.000000 9.857635 
1 1 1   12  -35    6 o   52.471   8.0785   32.909   9.4060   34.667   13.431   31.217   13.177   52.978   11.398   50.167   11.677 2.811420 16.31738 
1 1 1   12  -35    7 o  102.637   9.8638  125.501   22.923   0.0000   0.0000  125.501   22.923  ?   ?   102.637   9.8638 0.000000 9.863823 
1 1 1   12  -35    8 o   49.411   8.9346   29.511   9.7479   39.863   12.234   11.506   16.133   57.420   9.6347   36.046   13.864 21.37389 16.88306 
1 1 1   12  -35    9 o  107.849   6.9695  135.937   17.139  120.447   22.912  155.615   25.825  100.426   10.089  114.322   9.9529 -13.89600 14.17196 
1 1 1   12  -35   10 o   61.082   13.243   46.736   18.008   0.0000   0.0000   46.736   18.008  ?   ?    61.082   13.243 0.000000 13.24292 
1 1 1   12  -35   11 o  164.679   10.427  323.205   39.163   0.0000   0.0000  323.205   39.163  ?   ?   164.679   10.427 0.000000 10.42726 
1 1 1   12  -35   12 o  172.118   7.0379  345.835   27.711  340.749   37.905  351.674   40.614  169.414   9.8018  171.771   10.362 -2.356644 14.26355 
1 1 1   12  -35   13 o   48.773   9.1966   28.917   9.9057   14.173   12.914   49.992   15.439   35.917   12.638   63.931   10.927 -28.01369 16.70685 
1 1 1   12  -35   14 o   33.053   11.068   12.494   9.8703   3.5799   15.772   18.233   12.655   31.288   13.100   38.998   12.504 -7.710588 18.10928 
1 1 1   12  -35   15 o   53.359   8.7678   34.375   10.353   32.158   15.483   36.168   13.923   50.409   13.233   53.887   11.613 -3.477825 17.60620 
1 1 1   12  -35   16 o  106.249   7.1244  132.522   17.253  150.303   25.424  117.344   23.488  111.939   10.013   98.562   10.560 13.37776 14.55244 
1 1 1   12  -35   17 o   29.175   12.610   0.0000   15.445   0.0000   15.445   0.0000   0.0000   29.175   12.610  ?   ?  0.000000 12.61004 
1 1 1   12  -35   18 o  105.385   10.782  134.860   25.681  134.860   25.681   0.0000   0.0000  105.385   10.782  ?   ?  0.000000 10.78195 
1 1 1   12  -35   19 o   26.536   10.495   5.1848   9.4562   8.8079   16.124   3.2855   11.675   34.031   13.624   27.351   11.347 6.679771 17.73048 
1 1 1   12  -35   20 o   80.302   7.8663   76.777   14.295   94.545   21.607   62.946   19.064   87.741   10.982   70.811   12.183 16.92955 16.40250 
1 1 1   12  -35   21 o   79.128   7.3575   74.337   13.193  108.860   19.807   46.804   17.689   95.024   9.2080   60.295   13.167 34.72892 16.06724 
1 1 1   12  -35   22 o   27.483   10.544   6.7527   9.3160   0.0000   0.0000   6.7527   9.3160  ?   ?    27.483   10.544 0.000000 10.54424 
1 1 1   12  -35   23 o   29.664   11.525   7.7997   11.232   0.0000   0.0000   7.7997   11.232  ?   ?    29.664   11.525 0.000000 11.52528 
1 1 1   12  -35   24 o   31.781   10.232   12.232   8.4690   11.070   12.528   13.209   11.493   32.702   12.302   33.796   11.920 -1.094707 17.12929 
1 1 1   12  -35   25 o   47.811   9.0723   28.447   9.5799   17.458   13.649   39.115   13.449   37.698   13.010   55.389   10.980 -17.69104 17.02397 
1 1 1   12  -35   26 o   23.318   9.3701   3.7360   7.6564  -5.4304   11.108   12.032   10.568   21.902   9.9896   32.215   11.424 -10.31298 15.17544 
1 1 1   12  -35   27 o   57.161   12.205   43.087   15.506   43.087   15.506   0.0000   0.0000   57.161   12.205  ?   ?  0.000000 12.20452 
1 1 1   12  -35   28 o   52.778   8.8723   34.808   10.354   42.129   14.805   27.798   14.486   56.549   11.803   45.231   13.173 11.31823 17.68704 
1 1 1   12  -35   29 o   81.035   9.8647   82.757   17.948   82.757   17.948   0.0000   0.0000   81.035   9.8647  ?   ?  0.000000 9.864724 
1 1 1   12  -34    0 o  109.601   6.8893  140.124   17.222  145.944   23.547  133.428   25.254  111.072   9.3339  105.709   10.563 5.363762 14.09578 
1 1 1   12  -34    1 o   76.616   6.7830   68.669   11.791   72.007   15.586   64.203   18.029   77.926   8.8830   72.825   11.154 5.100632 14.25887 
1 1 1   12  -34    2 o  152.619   6.9312  271.045   24.187  291.052   32.662  246.752   35.991  157.325   9.0950  143.975   10.988 13.35033 14.26342 
1 1 1   12  -34    3 o   75.452   9.6060   67.853   16.239   67.853   16.239   0.0000   0.0000   75.452   9.6060  ?   ?  0.000000 9.606049 
1 1 1   12  -34    4 o  106.207   6.6074  131.262   16.008  138.610   21.465  122.054   24.028  108.567   8.6971  101.240   10.505 7.327522 13.63832 
1 1 1   12  -34    5 o   54.114   7.7632   34.749   9.3551   30.480   12.496   40.193   14.111   49.826   11.212   57.400   11.125 -7.573872 15.79496 
1 1 1   12  -34    7 o   86.589   9.2725   88.780   18.120   88.780   18.120   0.0000   0.0000   86.589   9.2725  ?   ?  0.000000 9.272523 
1 1 1   12  -34    8 f  123.661   6.6671  177.802   18.830  210.221   25.939  141.683   27.379  133.923   8.4927  108.933   11.120 24.98975 13.99191 
1 1 1   12  -34    9 o  115.928   6.5599  156.262   17.362  152.495   23.880  160.488   25.289  113.729   9.2388  116.581   9.5459 -2.852577 13.28456 
1 1 1   12  -34   10 o   64.622   8.0257   49.389   11.634   35.111   14.871   71.912   18.678   53.261   12.411   77.334   10.832 -24.07327 16.47318 
1 1 1   12  -34   11 o  100.462   10.423  120.239   23.657   0.0000   0.0000  120.239   23.657  ?   ?   100.462   10.423 0.000000 10.42347 
1 1 1   12  -34   12 o  101.025   10.412  121.651   23.768   0.0000   0.0000  121.651   23.768  ?   ?   101.025   10.412 0.000000 10.41172 
1 1 1   12  -34   13 o   89.532   6.9812   93.702   14.216  108.370   19.031   75.186   21.381   95.815   8.7610   78.498   12.284 17.31686 15.08828 
1 1 1   12  -34   14 o   67.573   7.6380   53.878   11.625   62.096   15.514   43.357   17.553   72.037   9.6360   58.909   13.312 13.12782 16.43384 
1 1 1   12  -34   15 f  182.394   7.2790  388.106   30.374  403.883   42.776  372.061   43.138  184.565   10.149  176.800   10.693 7.764542 14.74284 
1 1 1   12  -34   16 o  153.656   7.0948  275.556   24.924  266.697   35.389  284.275   35.108  149.647   10.380  154.753   9.9489 -5.106247 14.37793 
1 1 1   12  -34   17 o   72.325   8.3015   62.098   13.515   43.209   20.387   76.908   18.051   58.110   15.150   79.989   10.067 -21.87941 18.18991 
1 1 1   12  -34   18 o   41.116   11.017   20.920   10.593   9.7095   17.312   27.630   13.393   35.633   14.166   46.980   12.295 -11.34642 18.75791 
1 1 1   12  -34   19 o   60.142   14.210   46.231   19.279   46.231   19.279   0.0000   0.0000   60.142   14.210  ?   ?  0.000000 14.21021 
1 1 1   12  -34   20 o   43.830   14.808   23.171   17.664   23.171   17.664   0.0000   0.0000   43.830   14.808  ?   ?  0.000000 14.80776 
1 1 1   12  -34   21 o   88.004   7.4572   91.502   14.903   87.048   22.750   94.849   19.724   83.792   12.202   88.643   9.8738 -4.851357 15.69634 
1 1 1   12  -34   22 o   64.319   8.8403   49.944   12.690   74.079   20.054   33.825   16.389   77.279   11.684   51.214   13.695 26.06561 18.00178 
1 1 1   12  -34   23 o   13.263   6.4847 -12.1625   6.5480  -9.8484   10.217 -13.7758   8.5304   19.308   9.0691   15.705   7.6156 3.603036 11.84255 
1 1 1   12  -34   24 o   55.731   12.046   39.589   14.941   0.0000   0.0000   39.589   14.941  ?   ?    55.731   12.046 0.000000 12.04642 
1 1 1   12  -34   25 o   72.747   7.1560   63.005   11.780   56.082   17.249   69.056   16.125   66.574   11.731   75.136   9.5794 -8.562172 15.14516 
1 1 1   12  -34   26 o   33.755   12.445   12.410   12.698   12.410   12.698   0.0000   0.0000   33.755   12.445  ?   ?  0.000000 12.44536 
1 1 1   12  -34   27 o   23.798   9.5840   3.7867   8.0289   3.5864   11.684   3.9659   11.051   27.129   11.311   26.800   11.071 0.3290520 15.82764 
1 1 1   12  -34   28 o   60.199   7.8335   44.066   10.554   33.102   15.860   52.781   14.140   49.514   13.571   64.992   9.7943 -15.47856 16.73651 
1 1 1   12  -34   30 o   32.175   12.255   11.139   12.525   11.139   12.525   0.0000   0.0000   32.175   12.255  ?   ?  0.000000 12.25525 
1 1 1   12  -34   31 o   26.123   11.077   2.8133   11.507   2.8133   11.507   0.0000   0.0000   26.123   11.077  ?   ?  0.000000 11.07683 
1 1 1   12  -33    0 o  178.847   10.921  378.362   44.560   0.0000   0.0000  378.362   44.560  ?   ?   178.847   10.921 0.000000 10.92051 
1 1 1   12  -33    1 o   76.904   6.9414   69.083   12.106   65.604   16.258   73.413   18.137   74.237   9.7914   78.441   10.337 -4.203575 14.23844 
1 1 1   12  -33    2 o   17.858   8.2485  -6.2440   7.9059  -6.2440   7.9059   0.0000   0.0000   17.858   8.2485  ?   ?  0.000000 8.248499 
1 1 1   12  -33    3 o  110.342   6.7783  141.480   17.063  147.607   22.758  133.614   25.786  112.167   8.9243  106.129   10.747 6.037819 13.96890 
1 1 1   12  -33    4 o   95.766   6.6410  106.610   14.489  106.926   19.380  106.209   21.817   95.367   8.9701   94.697   10.211 0.6698914 13.59158 
1 1 1   12  -33    5 o   85.988   10.336   87.805   19.967   0.0000   0.0000   87.805   19.967  ?   ?    85.988   10.336 0.000000 10.33621 
1 1 1   12  -33    6 o  133.995   6.6788  208.207   20.451  204.920   27.947  211.997   30.006  132.222   9.2789  134.323   9.8123 -2.100983 13.50477 
1 1 1   12  -33    8 o   47.702   11.038   27.766   11.831   27.766   11.831   0.0000   0.0000   47.702   11.038  ?   ?  0.000000 11.03758 
1 1 1   12  -33    9 o   59.598   7.3987   41.783   9.8915   47.615   13.640   35.314   14.365   63.143   9.7358   53.710   11.973 9.433212 15.43156 
1 1 1   12  -33   10 o  141.406   6.6290  231.810   21.429  219.859   29.480  245.200   31.204  136.906   9.4512  144.609   9.4648 -7.703171 13.37559 
1 1 1   12  -33   11 o   90.537   6.9347   95.465   14.284   91.167   18.979  101.080   21.692   87.832   9.5810   92.287   10.436 -4.455612 14.16715 
1 1 1   12  -33   12 o  143.044   6.7946  237.447   22.217  240.909   30.235  233.383   32.755  143.342   9.2505  140.729   10.223 2.613419 13.78681 
1 1 1   12  -33   13 o   65.712   11.255   52.231   16.345   0.0000   0.0000   52.231   16.345  ?   ?    65.712   11.255 0.000000 11.25489 
1 1 1   12  -33   14 o  127.542   10.002  191.982   29.009   0.0000   0.0000  191.982   29.009  ?   ?   127.542   10.002 0.000000 10.00162 
1 1 1   12  -33   15 f   51.453   8.6234   31.698   9.8120   39.110   13.638   23.744   14.128   56.697   10.888   44.158   13.050 12.53928 16.99554 
1 1 1   12  -33   16 o  107.279   7.3756  134.409   18.028  140.929   26.190  128.537   24.855  108.801   10.636  103.884   10.584 4.917282 15.00505 
1 1 1   12  -33   17 o   95.678   7.2490  107.046   15.781   89.324   22.106  125.465   22.537   86.034   11.496  102.873   9.6697 -16.83917 15.02186 
1 1 1   12  -33   18 o  137.002   6.9315  218.722   21.699  216.527   31.673  220.664   29.788  134.985   10.313  136.608   9.5725 -1.622681 14.07118 
1 1 1   12  -33   19 o   29.056   10.911   7.7262   9.8469   17.158   17.176   3.1090   12.018   40.123   14.524   27.832   11.526 12.29063 18.54176 
1 1 1   12  -33   20 o  180.222   10.383  386.787   42.718  386.787   42.718   0.0000   0.0000  180.222   10.383  ?   ?  0.000000 10.38347 
1 1 1   12  -33   21 o   75.468   12.807   70.681   21.365   70.681   21.365   0.0000   0.0000   75.468   12.807  ?   ?  0.000000 12.80651 
1 1 1   12  -33   22 o   70.493   7.5810   58.852   12.059   59.126   17.143   58.583   16.966   69.419   11.150   69.120   11.081 0.2994537 15.71974 
1 1 1   12  -33   23 o   83.497   6.8948   82.026   13.080   72.813   17.893   92.600   19.169   77.391   10.344   87.696   9.6967 -10.30470 14.17827 
1 1 1   12  -33   24 o   52.625   7.8894   33.292   9.2247   42.354   13.204   24.651   12.893   58.693   10.182   44.169   12.287 14.52388 15.95774 
1 1 1   12  -33   26 o   72.472   10.065   64.447   16.272   0.0000   0.0000   64.447   16.272  ?   ?    72.472   10.065 0.000000 10.06546 
1 1 1   12  -33   27 o   85.647   7.0755   87.070   13.768   90.469   19.562   83.734   19.381   85.817   10.139   82.325   10.509 3.492737 14.60285 
1 1 1   12  -33   28 f   81.237   10.454   81.989   19.019   0.0000   0.0000   81.989   19.019  ?   ?    81.237   10.454 0.000000 10.45441 
1 1 1   12  -33   29 o   53.955   7.9719   35.498   9.5639   31.039   13.603   39.856   13.449   48.648   12.216   55.914   10.884 -7.266418 16.36157 
1 1 1   12  -33   30 o   30.241   9.8476   11.118   7.8306   11.856   12.358   10.622   10.122   32.842   12.246   30.771   11.148 2.070122 16.56012 
1 1 1   12  -33   31 o   21.065   9.6771  -5.9930   10.676  -5.9930   10.676   0.0000   0.0000   21.065   9.6771  ?   ?  0.000000 9.677078 
1 1 1   12  -33   32 o   64.524   10.666   53.587   15.226   53.587   15.226   0.0000   0.0000   64.524   10.666  ?   ?  0.000000 10.66610 
1 1 1   12  -33   33 o  123.810   9.8839  193.085   27.820  193.085   27.820   0.0000   0.0000  123.810   9.8839  ?   ?  0.000000 9.883850 
1 1 1   12  -32    0 o   23.153   10.095  -1.7050   10.078   0.0000   0.0000  -1.7050   10.078  ?   ?    23.153   10.095 0.000000 10.09509 
1 1 1   12  -32    2 o   45.939   8.3299   25.219   8.4494   36.165   11.245   11.026   12.805   55.041   9.2392   33.989   12.503 21.05172 15.54653 
1 1 1   12  -32    3 o   92.740   6.5942   99.811   13.928   89.571   18.565  112.995   21.065   87.249   9.4316   98.093   9.4856 -10.84462 13.37653 
1 1 1   12  -32    4 o   60.023   7.5586   42.329   10.171   32.157   13.224   57.061   15.914   51.423   11.506   69.218   10.346 -17.79581 15.47302 
1 1 1   12  -32    5 o  164.696   6.9653  313.942   26.238  338.116   35.751  285.717   38.630  170.331   9.1897  156.014   10.869 14.31702 14.23312 
1 1 1   12  -32    6 o   52.377   7.7972   32.428   9.0772   36.735   12.394   27.445   13.331   55.320   10.147   47.471   12.188 7.849426 15.85923 
1 1 1   12  -32    7 o  118.424   6.5230  162.339   17.640  152.990   24.003  173.319   26.013  114.386   9.2319  121.753   9.3923 -7.366859 13.16978 
1 1 1   12  -32    8 o  114.908   9.2158  154.371   24.073  154.371   24.073   0.0000   0.0000  114.908   9.2158  ?   ?  0.000000 9.215762 
1 1 1   12  -32    9 o  162.047   9.4287  306.351   34.875  306.351   34.875   0.0000   0.0000  162.047   9.4287  ?   ?  0.000000 9.428671 
1 1 1   12  -32   10 o  157.944   6.7139  288.587   24.254  253.225   33.372  328.177   35.311  147.109   9.9543  167.787   9.2156 -20.67715 13.56524 
1 1 1   12  -32   11 o   84.711   9.3289   84.423   17.817   84.423   17.817   0.0000   0.0000   84.711   9.3289  ?   ?  0.000000 9.328863 
1 1 1   12  -32   12 o   69.842   7.5683   57.108   11.924   48.587   15.531   69.343   18.610   63.573   11.058   76.260   10.960 -12.68681 15.56904 
1 1 1   12  -32   13 o  142.945   6.7364  236.635   22.013  205.611   29.860  273.566   32.579  132.418   9.9083  153.023   9.3314 -20.60487 13.61066 
1 1 1   12  -32   14 o   32.775   11.971   10.426   11.704   0.0000   0.0000   10.426   11.704  ?   ?    32.775   11.971 0.000000 11.97064 
1 1 1   12  -32   15 o   34.368   12.828   10.904   13.568   0.0000   0.0000   10.904   13.568  ?   ?    34.368   12.828 0.000000 12.82822 
1 1 1   12  -32   16 o   64.728   7.9522   49.352   11.552   49.012   15.359   49.795   17.530   63.782   10.895   63.892   12.416 -0.1104660 16.51841 
1 1 1   12  -32   17 o   29.737   10.408   9.2925   8.7513   9.8425   11.391   8.5002   13.671   32.041   11.792   32.785   12.721 -0.7441444 17.34581 
1 1 1   12  -32   18 o   59.785   9.5409   42.812   12.637   73.550   20.095   22.705   16.253   78.123   11.570   43.876   14.179 34.24717 18.30072 
1 1 1   12  -32   19 o   19.318   8.5040  -1.8763   7.3058  -4.2642   13.392  -0.8645   8.7172   25.582   11.375   21.869   9.4630 3.712519 14.79621 
1 1 1   12  -32   20 o  168.729   6.9926  331.256   26.989  306.872   38.000  356.076   38.338  160.962   10.353  173.787   9.6610 -12.82469 14.16063 
1 1 1   12  -32   21 o  141.686   6.6597  233.634   21.571  209.771   29.726  260.175   31.350  133.056   9.8146  148.512   9.2542 -15.45596 13.48945 
1 1 1   12  -32   22 o   59.377   11.973   43.609   15.735   43.609   15.735   0.0000   0.0000   59.377   11.973  ?   ?  0.000000 11.97326 
1 1 1   12  -32   23 o   46.364   9.5473   26.281   9.8094   33.936   13.959   18.813   13.787   52.178   11.931   39.836   13.073 12.34188 17.69852 
1 1 1   12  -32   24 o   34.885   12.634   12.835   12.999   12.835   12.999   0.0000   0.0000   34.885   12.634  ?   ?  0.000000 12.63402 
1 1 1   12  -32   25 o   85.185   6.8699   85.330   13.302   87.218   18.260   83.195   19.417   85.168   9.5149   82.759   10.468 2.409126 14.14645 
1 1 1   12  -32   26 o   20.633   9.4084  -5.5921   9.8444   0.0000   0.0000  -5.5921   9.8444  ?   ?    20.633   9.4084 0.000000 9.408388 
1 1 1   12  -32   27 o   89.917   9.5697   97.837   19.423   0.0000   0.0000   97.837   19.423  ?   ?    89.917   9.5697 0.000000 9.569690 
1 1 1   12  -32   28 o   41.886   9.9543   21.979   9.4166   23.955   13.569   20.143   13.078   43.279   12.789   40.111   12.694 3.168194 18.01955 
1 1 1   12  -32   29 o   78.040   7.2210   72.552   12.772   81.599   18.205   63.782   17.923   81.484   9.9521   71.199   11.363 10.28506 15.10498 
1 1 1   12  -32   30 o   33.839   12.535   12.506   12.908   12.506   12.908   0.0000   0.0000   33.839   12.535  ?   ?  0.000000 12.53480 
1 1 1   12  -32   31 o   62.558   7.6022   47.354   10.679   55.729   14.588   37.684   15.675   66.842   9.8120   53.190   12.973 13.65132 16.26576 
1 1 1   12  -32   32 o  117.747   6.7756  165.346   18.212  186.050   25.884  145.045   25.630  122.906   9.2545  107.346   10.551 15.56029 14.03488 
1 1 1   12  -32   33 o   22.202   9.7011  -0.4634   9.3497  -0.4634   9.3497   0.0000   0.0000   22.202   9.7011  ?   ?  0.000000 9.701136 
1 1 1   12  -32   34 o   41.147   13.012   22.959   13.743   22.959   13.743   0.0000   0.0000   41.147   13.012  ?   ?  0.000000 13.01177 
1 1 1   12  -31    0 o  136.022   9.1013  215.676   28.217  215.676   28.217   0.0000   0.0000  136.022   9.1013  ?   ?  0.000000 9.101309 
1 1 1   12  -31    1 o   33.096   12.019   10.659   11.775   0.0000   0.0000   10.659   11.775  ?   ?    33.096   12.019 0.000000 12.01904 
1 1 1   12  -31    2 o  198.245   10.917  459.352   49.423   0.0000   0.0000  459.352   49.423  ?   ?   198.245   10.917 0.000000 10.91707 
1 1 1   12  -31    3 o   62.428   11.399   46.812   15.712   0.0000   0.0000   46.812   15.712  ?   ?    62.428   11.399 0.000000 11.39876 
1 1 1   12  -31    4 o  201.737   7.3078  470.423   33.741  466.828   45.916  474.643   49.747  200.225   10.035  201.650   10.801 -1.424744 14.74327 
1 1 1   12  -31    5 o  207.054   7.3848  495.544   34.996  487.188   47.859  505.148   51.306  204.512   10.241  208.074   10.793 -3.562057 14.87806 
1 1 1   12  -31    6 o   33.881   9.6256   13.655   7.8261   11.616   10.370   16.352   11.928   33.000   11.342   37.823   12.141 -4.823891 16.61426 
1 1 1   12  -31    7 o  134.612   6.6701  209.413   20.519  212.560   28.174  205.858   29.944  135.141   9.1482  132.809   9.9065 2.331696 13.48438 
1 1 1   12  -31    8 o   56.232   7.6345   37.173   9.5876   45.589   13.256   27.944   13.883   61.982   9.6430   48.003   12.496 13.97923 15.78414 
1 1 1   12  -31    9 o  146.612   6.6597  248.333   22.325  253.324   30.668  242.706   32.562  147.581   9.1090  144.252   9.9068 3.329636 13.45805 
1 1 1   12  -31   10 o  248.383   11.071  720.164   62.882  720.164   62.882   0.0000   0.0000  248.383   11.071  ?   ?  0.000000 11.07131 
1 1 1   12  -31   11 o  185.029   9.7680  398.613   41.286  398.613   41.286   0.0000   0.0000  185.029   9.7680  ?   ?  0.000000 9.768028 
1 1 1   12  -31   12 o  108.634   6.6322  136.603   16.438  135.232   22.341  138.222   24.273  107.615   9.1425  108.647   9.8524 -1.032585 13.44079 
1 1 1   12  -31   13 o  195.369   7.1378  441.302   31.915  428.047   44.088  455.893   46.258  191.592   10.073  197.685   10.242 -6.093277 14.36589 
1 1 1   12  -31   14 o   36.106   13.220   12.555   14.289   0.0000   0.0000   12.555   14.289  ?   ?    36.106   13.220 0.000000 13.22025 
1 1 1   12  -31   15 o   72.574   11.786   63.154   18.937   0.0000   0.0000   63.154   18.937  ?   ?    72.574   11.786 0.000000 11.78630 
1 1 1   12  -31   16 f   72.099   10.684   61.935   17.126   0.0000   0.0000   61.935   17.126  ?   ?    72.099   10.684 0.000000 10.68441 
1 1 1   12  -31   17 o   68.048   10.663   55.346   16.088   55.346   16.088   0.0000   0.0000   68.048   10.663  ?   ?  0.000000 10.66286 
1 1 1   12  -31   18 o   99.359   6.6325  114.582   15.021  119.155   21.259  110.023   21.226  100.737   9.3109   96.665   9.7100 4.071907 13.45276 
1 1 1   12  -31   19 o   51.664   9.5493   32.095   10.893   20.422   16.446   41.221   14.541   42.457   14.288   58.299   11.288 -15.84248 18.20871 
1 1 1   12  -31   20 o  127.573   6.6452  188.839   19.367  204.096   27.482  173.785   27.298  131.942   9.1423  121.467   9.8889 10.47501 13.46744 
1 1 1   12  -31   21 o  101.515   6.8247  119.946   15.790  122.141   22.220  117.708   22.442  101.684   9.6476   99.712   9.9507 1.971962 13.85974 
1 1 1   12  -31   22 o   53.985   8.9608   34.954   10.701   26.812   15.378   42.598   14.900   46.694   13.565   59.047   11.421 -12.35291 17.73238 
1 1 1   12  -31   23 f   65.771   10.557   52.326   15.379   52.326   15.379   0.0000   0.0000   65.771   10.557  ?   ?  0.000000 10.55665 
1 1 1   12  -31   24 o   89.930   10.048   96.722   20.362   96.722   20.362   0.0000   0.0000   89.930   10.048  ?   ?  0.000000 10.04824 
1 1 1   12  -31   25 o   50.591   9.0520   31.001   10.113   19.683   14.663   41.268   13.965   40.768   13.487   57.978   10.908 -17.20919 17.34541 
1 1 1   12  -31   26 o   45.466   12.529   25.932   13.476   0.0000   0.0000   25.932   13.476  ?   ?    45.466   12.529 0.000000 12.52875 
1 1 1   12  -31   27 o   75.236   7.3757   66.966   12.558   66.527   17.841   67.398   17.679   73.682   10.890   74.254   10.693 -0.5719757 15.26251 
1 1 1   12  -31   28 o   43.112   11.682   23.430   11.831   0.0000   0.0000   23.430   11.831  ?   ?    43.112   11.682 0.000000 11.68236 
1 1 1   12  -31   29 o   61.396   7.8683   45.237   10.820   63.122   16.232   30.935   14.515   71.728   10.155   49.017   12.786 22.71086 16.32834 
1 1 1   12  -31   30 o   42.926   9.5305   22.994   9.1341   42.492   14.187   9.1876   11.938   58.105   11.054   31.176   11.942 26.92861 16.27318 
1 1 1   12  -31   31 o   59.105   7.7258   42.175   10.218   31.955   15.188   50.625   13.810   49.244   13.190   63.970   9.7231 -14.72518 16.38614 
1 1 1   12  -31   32 o   52.968   12.549   36.940   15.002   36.940   15.002   0.0000   0.0000   52.968   12.549  ?   ?  0.000000 12.54893 
1 1 1   12  -31   33 o   21.004   9.0444   0.2195   7.8876   4.5584   11.567  -3.5517   10.784   27.436   11.330   22.327   10.046 5.108980 15.14234 
1 1 1   12  -31   34 o   55.132   11.228   39.660   13.708   39.660   13.708   0.0000   0.0000   55.132   11.228  ?   ?  0.000000 11.22764 
1 1 1   12  -31   35 o   20.669   9.5492  -6.5305   10.605  -6.5305   10.605   0.0000   0.0000   20.669   9.5492  ?   ?  0.000000 9.549157 
1 1 1   12  -30    0 o  142.252   6.8152  233.793   22.160  255.962   29.768  206.236   33.189  148.482   8.7845  132.719   11.007 15.76321 14.08295 
1 1 1   12  -30    1 o   76.092   10.673   68.516   18.106   0.0000   0.0000   68.516   18.106  ?   ?    76.092   10.673 0.000000 10.67287 
1 1 1   12  -30    2 o   72.531   6.9664   61.187   11.441   64.596   15.203   56.734   17.373   74.171   9.1341   68.971   11.385 5.200195 14.59590 
1 1 1   12  -30    3 o  102.727   10.067  123.465   23.404   0.0000   0.0000  123.465   23.404  ?   ?   102.727   10.067 0.000000 10.06748 
1 1 1   12  -30    4 o  216.791   11.099  547.348   54.975   0.0000   0.0000  547.348   54.975  ?   ?   216.791   11.099 0.000000 11.09866 
1 1 1   12  -30    5 o  216.434   7.5605  540.885   37.455  591.273   51.393  483.806   54.700  225.707   9.9570  203.609   11.769 22.09818 15.41602 
1 1 1   12  -30    6 o  263.277   8.1618  800.933   49.201  809.144   67.796  791.797   71.514  263.679   11.242  260.556   12.005 3.122681 16.44663 
1 1 1   12  -30    7 o  307.993   8.8884  1097.42   62.692  1092.79   86.857  1102.45   90.579  306.010   12.407  307.145   12.893 -1.134827 17.89320 
1 1 1   12  -30    8 o  218.747   7.4822  552.417   37.466  557.548   51.799  546.787   54.255  219.052   10.344  216.745   10.955 2.306946 15.06692 
1 1 1   12  -30    9 o  199.383   7.2296  458.854   32.990  505.013   45.543  407.896   47.852  208.656   9.5465  187.043   11.211 21.61272 14.72514 
1 1 1   12  -30   10 o   92.555   6.5572   99.145   13.823   97.309   19.066  101.179   20.069   91.256   9.2413   93.012   9.5475 -1.756409 13.28743 
1 1 1   12  -30   11 o   93.204   9.2399  101.485   19.483  101.485   19.483   0.0000   0.0000   93.204   9.2399  ?   ?  0.000000 9.239900 
1 1 1   12  -30   12 o  221.477   10.424  570.503   52.774  570.503   52.774   0.0000   0.0000  221.477   10.424  ?   ?  0.000000 10.42350 
1 1 1   12  -30   13 o  193.412   7.1059  431.924   31.453  423.255   43.440  441.477   45.602  190.789   9.9666  194.784   10.249 -3.995377 14.29560 
1 1 1   12  -30   14 o  358.686   9.7690  1493.04   80.252  1518.75  112.385  1466.29  114.637  359.667   13.655  353.056   14.193 6.611053 19.69518 
1 1 1   12  -30   15 o  142.908   6.6197  235.910   21.628  245.935   29.896  224.901   31.327  145.449   9.0102  138.860   9.9063 6.589737 13.39098 
1 1 1   12  -30   16 o   71.814   7.2192   60.119   11.724   60.382   16.003   59.815   17.225   71.422   10.051   70.875   10.954 0.5465469 14.86710 
1 1 1   12  -30   17 o  110.882   9.7498  143.903   24.531   0.0000   0.0000  143.903   24.531  ?   ?   110.882   9.7498 0.000000 9.749832 
1 1 1   12  -30   18 f   77.568   10.609   71.371   18.370   0.0000   0.0000   71.371   18.370  ?   ?    77.568   10.609 0.000000 10.60858 
1 1 1   12  -30   19 o   53.950   7.0921   34.196   8.5592   26.560   10.936   46.269   13.751   46.831   10.452   62.298   9.9640 -15.46726 14.44026 
1 1 1   12  -30   20 o  171.287   6.9222  339.647   27.125  334.812   37.927  344.710   38.811  169.220   9.8190  171.682   9.9031 -2.462082 13.94576 
1 1 1   12  -30   21 o  145.292   6.7777  244.596   22.512  264.619   31.592  223.939   32.088  150.465   9.2030  138.056   10.211 12.40837 13.74642 
1 1 1   12  -30   22 o  127.666   9.1584  191.011   26.625  191.011   26.625   0.0000   0.0000  127.666   9.1584  ?   ?  0.000000 9.158360 
1 1 1   12  -30   23 o   37.102   10.650   16.585   9.5325   17.488   13.801   15.760   13.182   39.189   13.088   37.596   12.791 1.592743 18.30025 
1 1 1   12  -30   24 o  106.927   9.2545  134.866   22.462  134.866   22.462   0.0000   0.0000  106.927   9.2545  ?   ?  0.000000 9.254527 
1 1 1   12  -30   26 o   67.719   7.7639   54.235   11.835   49.183   16.912   59.084   16.568   63.096   12.133   69.816   10.692 -6.719841 16.17137 
1 1 1   12  -30   27 o   64.847   7.5392   49.785   10.999   39.151   16.565   58.172   14.710   55.725   13.176   69.571   9.4687 -13.84541 16.22515 
1 1 1   12  -30   28 o   80.378   6.9833   76.016   12.740   75.212   17.431   76.937   18.667   78.967   9.8421   79.623   10.481 -0.6558456 14.37751 
1 1 1   12  -30   29 o   46.140   12.576   26.987   13.662   0.0000   0.0000   26.987   13.662  ?   ?    46.140   12.576 0.000000 12.57556 
1 1 1   12  -30   30 o   51.470   8.4929   32.176   9.6716   27.060   13.098   38.308   14.341   46.091   12.206   55.073   11.720 -8.982159 16.92110 
1 1 1   12  -30   31 o   79.146   7.3511   74.490   13.185   96.668   18.669   52.418   18.624   89.365   9.2464   63.731   13.183 25.63364 16.10232 
1 1 1   12  -30   32 o  102.891   6.8054  125.266   15.962  166.404   22.830   85.928   22.325  117.643   8.5232   82.283   12.205 35.36004 14.88635 
1 1 1   12  -30   33 o   29.148   10.325   9.5022   8.6314   8.5166   12.383   10.434   12.038   30.757   12.057   31.859   12.042 -1.101919 17.04099 
1 1 1   12  -30   34 o   28.003   10.252   8.3862   8.5921   12.251   12.175   4.5515   12.127   33.068   12.187   27.933   11.574 5.135416 16.80745 
1 1 1   12  -30   35 o   18.710   8.6525  -5.9702   8.7379  -5.9702   8.7379   0.0000   0.0000   18.710   8.6525  ?   ?  0.000000 8.652463 
1 1 1   12  -30   36 o   15.591   7.6486 -17.1935   9.3434 -17.1935   9.3434   0.0000   0.0000   15.591   7.6486  ?   ?  0.000000 7.648612 
1 1 1   12  -29    0 o  237.116   11.686  654.853   63.326   0.0000   0.0000  654.853   63.326  ?   ?   237.116   11.686 0.000000 11.68594 
1 1 1   12  -29    1 o  215.087   7.5713  533.907   37.274  580.610   50.723  479.082   54.957  223.773   9.9124  202.708   11.879 21.06586 15.47115 
1 1 1   12  -29    2 o  310.871   8.9665  1117.25   63.833  1092.82   87.812  1144.63   92.955  306.206   12.536  313.209   12.974 -7.002808 18.04114 
1 1 1   12  -29    3 o  133.830   6.6553  206.670   20.354  202.351   27.510  211.894   30.256  132.029   9.1458  134.989   9.8448 -2.959717 13.43745 
1 1 1   12  -29    4 o  166.907   10.260  323.705   39.067   0.0000   0.0000  323.705   39.067  ?   ?   166.907   10.260 0.000000 10.25991 
1 1 1   12  -29    5 o  218.434   11.046  554.638   55.131   0.0000   0.0000  554.638   55.131  ?   ?   218.434   11.046 0.000000 11.04554 
1 1 1   12  -29    6 o  144.310   6.6498  240.214   21.940  245.209   29.812  234.311   32.406  145.434   8.9858  141.955   10.022 3.478622 13.46082 
1 1 1   12  -29    7 o  175.250   6.8745  354.156   27.565  324.724   37.673  388.070   40.439  167.258   9.8692  182.938   9.6771 -15.68002 13.82198 
1 1 1   12  -29    8 o  210.553   7.3713  511.410   35.525  545.860   48.921  472.977   51.672  217.000   9.8599  201.622   11.224 15.37854 14.93948 
1 1 1   12  -29    9 o  154.852   6.6712  276.543   23.627  275.199   32.460  278.056   34.456  154.046   9.2342  154.741   9.7628 -0.6950836 13.43812 
1 1 1   12  -29   10 o  112.920   6.4742  147.231   16.689  147.221   22.994  147.242   24.261  112.537   8.9875  112.453   9.4999 0.8380890E-01 13.07759 
1 1 1   12  -29   11 o  243.526   7.7837  684.568   43.398  683.844   60.116  685.355   62.715  242.601   10.837  242.726   11.302 -0.1251526 15.65780 
1 1 1   12  -29   12 o  165.592   9.3939  318.132   35.514  318.132   35.514   0.0000   0.0000  165.592   9.3939  ?   ?  0.000000 9.393947 
1 1 1   12  -29   13 o  209.218   10.138  508.310   48.481  508.310   48.481   0.0000   0.0000  209.218   10.138  ?   ?  0.000000 10.13835 
1 1 1   12  -29   14 o  189.652   9.7836  417.618   42.392  417.618   42.392   0.0000   0.0000  189.652   9.7836  ?   ?  0.000000 9.783585 
1 1 1   12  -29   15 o  263.463   11.330  808.438   68.271  808.438   68.271   0.0000   0.0000  263.463   11.330  ?   ?  0.000000 11.33013 
1 1 1   12  -29   16 o  176.958   6.8922  361.435   27.906  358.276   38.656  364.872   40.327  175.603   9.6394  177.133   9.9714 -1.530731 13.86894 
1 1 1   12  -29   17 o  117.766   6.5776  160.281   17.687  164.781   24.332  155.238   25.755  118.998   8.9860  115.307   9.8371 3.690956 13.32357 
1 1 1   12  -29   18 o  270.047   11.808  852.062   72.925   0.0000   0.0000  852.062   72.925  ?   ?   270.047   11.808 0.000000 11.80831 
1 1 1   12  -29   19 o   52.913   11.530   33.887   13.590   0.0000   0.0000   33.887   13.590  ?   ?    52.913   11.530 0.000000 11.52997 
1 1 1   12  -29   20 o   67.245   6.9328   52.733   10.534   50.320   13.539   56.433   16.769   65.216   9.3210   68.752   11.011 -3.536713 14.42620 
1 1 1   12  -29   21 o  102.553   8.4562  122.694   19.704  122.694   19.704   0.0000   0.0000  102.553   8.4562  ?   ?  0.000000 8.456173 
1 1 1   12  -29   22 o   88.082   6.9457   90.198   13.912   97.770   20.266   83.450   19.131   91.105   9.8604   84.022   10.137 7.082779 14.14157 
1 1 1   12  -29   23 o  133.571   6.5019  206.588   19.849  197.468   27.817  216.049   28.333  129.864   9.4074  135.942   9.1446 -6.078171 13.11960 
1 1 1   12  -29   24 o  147.206   9.5269  254.046   31.977   0.0000   0.0000  254.046   31.977  ?   ?   147.206   9.5269 0.000000 9.526894 
1 1 1   12  -29   25 o  147.094   9.3510  253.995   31.369  253.995   31.369   0.0000   0.0000  147.094   9.3510  ?   ?  0.000000 9.350959 
1 1 1   12  -29   26 o  153.780   9.6551  278.694   33.866  278.694   33.866   0.0000   0.0000  153.780   9.6551  ?   ?  0.000000 9.655059 
1 1 1   12  -29   27 o   73.001   7.6486   62.787   12.610   69.365   17.964   56.396   17.706   75.872   10.618   67.887   11.806 7.984818 15.87838 
1 1 1   12  -29   28 o   69.049   7.3787   56.236   11.499   62.594   15.887   49.239   16.665   72.136   9.8651   63.143   11.951 8.992920 15.49628 
1 1 1   12  -29   29 f  103.006   6.7072  124.148   15.752  140.281   22.713  109.197   21.865  108.573   9.2121   95.313   10.164 13.25983 13.71720 
1 1 1   12  -29   30 o   64.418   10.555   50.891   15.048   0.0000   0.0000   50.891   15.048  ?   ?    64.418   10.555 0.000000 10.55535 
1 1 1   12  -29   31 o  123.574   9.8558  184.016   27.689   0.0000   0.0000  184.016   27.689  ?   ?   123.574   9.8558 0.000000 9.855821 
1 1 1   12  -29   32 o   31.591   10.576   11.649   9.0118   20.360   13.101   3.8241   12.416   40.344   12.697   28.205   11.701 12.13902 17.26645 
1 1 1   12  -29   33 o  121.232   6.6868  173.383   18.512  165.187   26.234  181.512   26.126  116.363   9.9292  122.399   9.3824 -6.036171 13.66083 
1 1 1   12  -29   34 o   23.416   9.3627   3.8319   7.6047   9.8190   9.9793  -4.4603   11.744   30.224   11.051   23.110   10.433 7.114096 15.19823 
1 1 1   12  -29   35 o   27.394   9.9041   8.1220   7.9842   16.724   12.394   2.0200   10.439   36.629   12.403   24.953   10.564 11.67641 16.29245 
1 1 1   12  -29   36 o   61.953   11.900   50.339   16.287   50.339   16.287   0.0000   0.0000   61.953   11.900  ?   ?  0.000000 11.90049 
1 1 1   12  -29   37 o   44.410   12.802   26.866   13.747   26.866   13.747   0.0000   0.0000   44.410   12.802  ?   ?  0.000000 12.80243 
1 1 1   12  -28    0 o  269.734   11.436  845.206   70.552  845.206   70.552   0.0000   0.0000  269.734   11.436  ?   ?  0.000000 11.43571 
1 1 1   12  -28    1 o  274.024   8.2920  866.651   52.029  808.930   71.160  932.952   76.265  263.799   11.797  283.346   11.767 -19.54727 16.66190 
1 1 1   12  -28    2 o  102.918   6.5077  122.331   15.275  120.015   20.382  125.300   23.073  101.610   8.8377  103.673   9.8253 -2.063210 13.21518 
1 1 1   12  -28    3 o  249.559   7.9260  718.366   45.287  701.920   61.925  737.277   66.402  245.966   11.010  251.952   11.527 -5.985916 15.94025 
1 1 1   12  -28    4 o  112.014   6.6037  144.838   16.882  154.664   22.867  133.066   25.029  115.475   8.7022  106.781   10.354 8.693710 13.52565 
1 1 1   12  -28    5 o  167.400   10.182  325.131   38.889   0.0000   0.0000  325.131   38.889  ?   ?   167.400   10.182 0.000000 10.18205 
1 1 1   12  -28    6 o  223.835   11.058  581.471   56.567   0.0000   0.0000  581.471   56.567  ?   ?   223.835   11.058 0.000000 11.05809 
1 1 1   12  -28    7 o  174.732   6.8665  351.864   27.451  343.012   37.548  362.028   40.235  172.078   9.5560  176.716   9.9722 -4.638397 13.81166 
1 1 1   12  -28    8 o  119.185   6.4692  163.869   17.609  166.944   24.041  160.310   25.865  119.979   8.8021  117.410   9.6959 2.568741 13.09533 
1 1 1   12  -28    9 o  156.898   6.7052  283.751   24.062  308.210   33.136  256.468   34.997  163.197   8.8907  148.562   10.340 14.63457 13.63704 
1 1 1   12  -28   10 o   45.854   9.0057   25.099   9.1286   40.338   13.377   11.815   12.489   58.197   10.409   34.598   12.402 23.59937 16.19120 
1 1 1   12  -28   11 o   99.837   6.6012  115.178   15.023  120.946   20.411  108.358   22.194  102.004   8.8149   96.267   10.212 5.736908 13.49060 
1 1 1   12  -28   12 o  305.766   8.7644  1079.85   61.371  1070.93   85.512  1089.32   88.130  303.377   12.321  305.872   12.596 -2.495056 17.61980 
1 1 1   12  -28   13 o   50.752   7.9179   30.390   8.9116   32.276   11.510   27.568   14.081   51.968   10.025   47.841   12.648 4.126549 16.13931 
1 1 1   12  -28   14 o  281.378   11.707  920.771   75.352  920.771   75.352   0.0000   0.0000  281.378   11.707  ?   ?  0.000000 11.70727 
1 1 1   12  -28   15 o   91.212   9.2313   97.112   19.037   97.112   19.037   0.0000   0.0000   91.212   9.2313  ?   ?  0.000000 9.231345 
1 1 1   12  -28   16 o  315.204   8.9602  1149.03   64.680  1291.17   90.762  1002.36   92.197  333.027   11.908  292.595   13.784 40.43231 18.21504 
1 1 1   12  -28   17 o  189.693   6.8829  415.067   29.882  403.724   41.519  427.256   43.040  186.489   9.7455  191.842   9.8192 -5.353821 13.83446 
1 1 1   12  -28   18 o   33.430   9.2405   13.323   7.3177   10.392   8.8651   19.592   12.964   31.011   10.490   40.953   12.590 -9.942177 16.38752 
1 1 1   12  -28   19 o  168.337   9.8850  329.610   37.979   0.0000   0.0000  329.610   37.979  ?   ?   168.337   9.8850 0.000000 9.884960 
1 1 1   12  -28   21 o  152.536   6.4837  268.624   22.620  237.020   31.012  304.555   33.067  142.652   9.5380  161.926   8.9427 -19.27374 13.07456 
1 1 1   12  -28   22 o   94.961   6.4552  104.442   13.969  102.430   18.431  107.158   21.412   93.645   8.6847   95.534   9.9210 -1.889732 13.18525 
1 1 1   12  -28   23 o  223.165   10.788  582.452   55.030   0.0000   0.0000  582.452   55.030  ?   ?   223.165   10.788 0.000000 10.78844 
1 1 1   12  -28   24 o   22.593   9.3005   1.8975   7.7617   10.160   10.461  -8.2239   11.578   31.750   11.354   21.959   10.084 9.791182 15.18577 
1 1 1   12  -28   25 o  135.847   6.6512  213.793   20.650  222.923   29.412  204.916   29.000  138.022   9.3507  132.221   9.6337 5.801086 13.42550 
1 1 1   12  -28   26 o  169.446   6.9317  333.006   26.869  363.935   37.773  301.326   38.228  176.310   9.3793  159.959   10.483 16.35062 14.06624 
1 1 1   12  -28   27 o   89.071   9.5267   93.912   19.151   93.912   19.151   0.0000   0.0000   89.071   9.5267  ?   ?  0.000000 9.526692 
1 1 1   12  -28   28 o  126.754   9.2396  189.429   26.664  189.429   26.664   0.0000   0.0000  126.754   9.2396  ?   ?  0.000000 9.239597 
1 1 1   12  -28   29 o  117.299   6.7163  160.459   17.985  186.987   25.771  135.275   25.110  125.826   8.9937  106.363   10.432 19.46355 13.77378 
1 1 1   12  -28   30 o   95.993   6.7430  107.827   14.744  106.450   21.313  109.090   20.418   94.230   10.020   95.636   9.4361 -1.405869 13.76364 
1 1 1   12  -28   31 o   44.498   11.914   24.830   12.394   0.0000   0.0000   24.830   12.394  ?   ?    44.498   11.914 0.000000 11.91378 
1 1 1   12  -28   32 f  138.947   9.8932  232.180   31.306   0.0000   0.0000  232.180   31.306  ?   ?   138.947   9.8932 0.000000 9.893151 
1 1 1   12  -28   33 o   16.796   7.8648  -7.1303   7.5815  -8.1949   11.094  -6.1975   10.384   21.003   9.7255   20.973   9.6011 0.2943230E-01 13.66630 
1 1 1   12  -28   34 o  111.079   6.7662  145.654   17.148  161.921   24.361  129.679   24.142  115.709   9.2612  102.788   10.388 12.92144 13.91689 
1 1 1   12  -28   35 o   29.634   10.493   9.8168   8.9138   10.228   12.603   9.4047   12.610   32.112   12.278   31.559   12.225 0.5532551 17.32643 
1 1 1   12  -28   36 o   33.873   10.623   14.345   9.1778   6.7579   12.868   22.202   13.094   29.863   12.095   41.206   12.650 -11.34259 17.50190 
1 1 1   12  -28   37 o   25.879   9.4392   7.1364   7.2739   0.0002   10.239   14.408   10.336   23.481   10.207   33.991   11.325 -10.51038 15.24631 
1 1 1   12  -28   38 o   44.712   11.900   26.796   12.411   26.796   12.411   0.0000   0.0000   44.712   11.900  ?   ?  0.000000 11.89992 
1 1 1   12  -28   39 o   68.467   10.406   60.320   15.819   60.320   15.819   0.0000   0.0000   68.467   10.406  ?   ?  0.000000 10.40606 
1 1 1   12  -27    0 o  107.433   8.7020  133.937   21.248  133.937   21.248   0.0000   0.0000  107.433   8.7020  ?   ?  0.000000 8.702014 
1 1 1   12  -27    1 o   90.892   8.7961   96.131   18.099   96.131   18.099   0.0000   0.0000   90.892   8.7961  ?   ?  0.000000 8.796060 
1 1 1   12  -27    2 o  116.238   6.5834  155.872   17.471  146.908   23.143  167.751   26.641  112.505   9.0494  120.156   9.7555 -7.650742 13.30643 
1 1 1   12  -27    3 o  105.306   6.6025  128.018   15.859   98.152   20.955  168.051   24.261   91.639   10.145  120.412   8.8510 -28.77338 13.46311 
1 1 1   12  -27    4 o   89.785   6.5602   93.186   13.410   82.893   17.786  106.742   20.412   84.259   9.3661   95.734   9.4229 -11.47517 13.28589 
1 1 1   12  -27    5 o   72.454   6.8317   60.910   11.213   58.532   14.939   63.978   16.970   70.609   9.4678   73.723   10.323 -3.113678 14.00763 
1 1 1   12  -27    6 o  265.231   8.1139  811.032   49.277  791.215   67.847  833.155   71.687  261.243   11.356  267.999   11.697 -6.755524 16.30239 
1 1 1   12  -27    7 o  115.624   9.5655  155.316   25.128   0.0000   0.0000  155.316   25.128  ?   ?   115.624   9.5655 0.000000 9.565536 
1 1 1   12  -27    8 o  133.609   9.5762  207.062   29.136   0.0000   0.0000  207.062   29.136  ?   ?   133.609   9.5762 0.000000 9.576182 
1 1 1   12  -27    9 o  409.528   10.761  1940.63  100.943  2041.01  141.196  1835.69  144.366  418.277   14.748  396.075   15.932 22.20132 21.71048 
1 1 1   12  -27   10 o  114.103   9.4042  151.248   24.381   0.0000   0.0000  151.248   24.381  ?   ?   114.103   9.4042 0.000000 9.404248 
1 1 1   12  -27   11 o  192.421   7.0596  426.625   31.088  448.623   42.857  402.194   45.164  196.912   9.5222  186.202   10.625 10.71005 14.26736 
1 1 1   12  -27   12 o  164.437   6.7300  311.570   25.316  299.686   34.790  324.946   36.908  160.846   9.4771  167.477   9.6539 -6.631393 13.52827 
1 1 1   12  -27   13 o  105.616   8.9075  129.581   21.366   0.0000   0.0000  129.581   21.366  ?   ?   105.616   8.9075 0.000000 8.907496 
1 1 1   12  -27   14 o  243.838   7.7574  685.630   43.307  799.827   60.691  567.158   61.816  262.850   10.091  220.727   12.265 42.12224 15.88233 
1 1 1   12  -27   15 o  162.398   9.3314  305.555   34.594  305.555   34.594   0.0000   0.0000  162.398   9.3314  ?   ?  0.000000 9.331410 
1 1 1   12  -27   16 o  179.040   9.4003  371.346   38.448  371.346   38.448   0.0000   0.0000  179.040   9.4003  ?   ?  0.000000 9.400346 
1 1 1   12  -27   17 o   88.449   6.1371   90.415   12.367   98.518   17.064   81.453   17.947   92.067   8.1699   83.411   9.5581 8.655708 12.57394 
1 1 1   12  -27   18 o  215.371   7.2287  534.983   35.639  544.329   49.698  525.089   51.136  216.629   10.035  212.633   10.523 3.996552 14.54072 
1 1 1   12  -27   19 o  227.058   10.389  598.719   53.933  598.719   53.933   0.0000   0.0000  227.058   10.389  ?   ?  0.000000 10.38890 
1 1 1   12  -27   20 o   27.873   8.8412   8.8263   6.3408   14.586   7.4903  -5.7400   11.912   34.892   9.2253   23.490   10.565 11.40185 14.02563 
1 1 1   12  -27   21 o  113.096   9.6180  149.219   24.700   0.0000   0.0000  149.219   24.700  ?   ?   113.096   9.6180 0.000000 9.617962 
1 1 1   12  -27   22 o  206.025   10.448  494.244   49.185   0.0000   0.0000  494.244   49.185  ?   ?   206.025   10.448 0.000000 10.44790 
1 1 1   12  -27   23 o  121.814   6.3797  171.446   17.753  173.246   23.983  169.263   26.406  122.056   8.6269  120.422   9.6457 1.634361 12.94078 
1 1 1   12  -27   24 o   26.818   10.396   5.3783   9.1233   20.963   13.311  -8.4285   12.529   42.089   12.722   23.046   10.549 19.04211 16.52619 
1 1 1   12  -27   25 f  116.718   6.6648  157.753   17.759  171.686   25.526  144.681   24.723  121.227   9.2549  111.093   9.8085 10.13422 13.48552 
1 1 1   12  -27   26 o  194.222   7.1588  436.837   31.820  434.867   44.611  438.879   45.399  192.802   10.129  193.640   10.264 -0.8373260 14.42001 
1 1 1   12  -27   27 o  121.598   6.4954  171.371   18.041  170.246   25.334  172.529   25.696  120.521   9.2400  121.311   9.3111 -0.7892685 13.11767 
1 1 1   12  -27   28 o  131.651   9.2460  203.440   27.727  203.440   27.727   0.0000   0.0000  131.651   9.2460  ?   ?  0.000000 9.245996 
1 1 1   12  -27   29 o  272.508   11.837  883.688   73.769  883.688   73.769   0.0000   0.0000  272.508   11.837  ?   ?  0.000000 11.83684 
1 1 1   12  -27   30 o   38.398   10.723   18.007   9.7991   17.383   14.011   18.604   13.710   38.963   13.188   39.793   13.035 -0.8306160 18.54248 
1 1 1   12  -27   31 o   40.409   10.490   20.137   9.8010   16.832   13.894   23.409   13.827   38.369   13.130   43.523   12.922 -5.153996 18.42272 
1 1 1   12  -27   32 o   51.315   8.8629   31.912   10.049   35.020   14.938   29.343   13.583   52.695   12.547   48.292   12.252 4.402744 17.53633 
1 1 1   12  -27   33 f   66.549   11.646   55.118   17.120   0.0000   0.0000   55.118   17.120  ?   ?    66.549   11.646 0.000000 11.64593 
1 1 1   12  -27   34 o   73.669   7.2552   64.428   12.094   55.872   17.435   72.363   16.790   66.689   11.838   77.116   9.7126 -10.42680 15.31216 
1 1 1   12  -27   35 o   63.997   7.6533   49.124   11.006   51.479   14.690   46.110   16.617   64.444   10.289   59.899   12.505 4.544346 16.19422 
1 1 1   12  -27   36 o   70.456   7.1069   59.304   11.322   51.878   15.715   67.318   16.326   64.036   11.108   73.785   9.9017 -9.748756 14.88033 
1 1 1   12  -27   37 o   63.718   7.4150   48.986   10.629   62.459   14.852   34.842   15.218   71.078   9.3408   51.117   12.968 19.96087 15.98184 
1 1 1   12  -27   38 o   25.800   9.6647   6.7066   7.7154   9.5601   10.033   2.5766   12.070   29.753   11.045   26.639   11.322 3.113787 15.81743 
1 1 1   12  -27   39 o   41.136   11.871   22.591   11.814   22.591   11.814   0.0000   0.0000   41.136   11.871  ?   ?  0.000000 11.87100 
1 1 1   12  -27   40 o   26.990   11.195   4.6673   11.362   4.6673   11.362   0.0000   0.0000   26.990   11.195  ?   ?  0.000000 11.19494 
1 1 1   12  -26    0 o  316.187   9.0571  1153.46   65.582  1140.56   90.122  1167.99   95.616  313.467   12.567  317.021   13.185 -3.553680 18.21466 
1 1 1   12  -26    1 o  127.059   8.7776  186.908   25.410  186.908   25.410   0.0000   0.0000  127.059   8.7776  ?   ?  0.000000 8.777622 
1 1 1   12  -26    2 f  155.713   9.0357  280.406   32.116  280.406   32.116   0.0000   0.0000  155.713   9.0357  ?   ?  0.000000 9.035675 
1 1 1   12  -26    3 o  211.463   10.065  517.252   48.654  517.252   48.654   0.0000   0.0000  211.463   10.065  ?   ?  0.000000 10.06542 
1 1 1   12  -26    4 f  148.228   6.6052  253.091   22.388  252.895   30.125  253.333   33.461  147.870   8.9284  147.843   9.9305 0.2780151E-01 13.35407 
1 1 1   12  -26    5 o  188.432   6.9833  408.891   30.114  381.670   40.915  441.065   44.482  181.615   9.8644  195.254   9.9708 -13.63928 14.02579 
1 1 1   12  -26    6 f   34.029   9.1474   13.802   7.2888   18.434   9.7847   8.0266   10.925   39.299   10.613   30.615   11.494 8.683998 15.64469 
1 1 1   12  -26    7 o  310.829   8.8669  1114.25   63.117  1112.15   87.462  1116.53   91.177  309.647   12.346  310.104   12.854 -0.4573975 17.82231 
1 1 1   12  -26    8 o  148.502   9.6800  255.460   32.774   0.0000   0.0000  255.460   32.774  ?   ?   148.502   9.6800 0.000000 9.680042 
1 1 1   12  -26    9 o  221.460   10.789  568.010   54.607   0.0000   0.0000  568.010   54.607  ?   ?   221.460   10.789 0.000000 10.78856 
1 1 1   12  -26   10 o  290.126   8.4787  970.513   56.331  984.378   78.323  955.655   81.077  291.410   11.748  286.951   12.354 4.459717 17.04834 
1 1 1   12  -26   11 o   58.035   7.4339   39.383   9.6634   38.761   13.168   40.111   14.226   57.053   10.453   57.950   11.113 -0.8966141 15.25613 
1 1 1   12  -26   12 o  193.538   7.0050  431.440   31.028  467.675   43.165  392.697   44.634  201.131   9.3875  184.037   10.625 17.09395 14.17762 
1 1 1   12  -26   13 o  102.889   6.2979  122.154   14.784  143.315   20.812  100.603   21.003  111.238   8.2196   92.808   10.031 18.42966 12.96857 
1 1 1   12  -26   14 o   91.177   6.3696   96.047   13.230  119.170   18.871   73.699   18.552  101.378   8.1896   79.181   10.478 22.19622 13.29847 
1 1 1   12  -26   15 o   81.399   6.1076   76.596   11.314   65.587   15.499   89.153   16.553   74.837   9.2295   87.561   8.3474 -12.72353 12.44440 
1 1 1   12  -26   16 o   83.560   6.0231   80.683   11.460   84.402   15.967   76.731   16.458   85.178   8.2817   81.062   9.0085 4.116241 12.23688 
1 1 1   12  -26   17 o  115.935   8.4085  155.780   22.196  155.780   22.196   0.0000   0.0000  115.935   8.4085  ?   ?  0.000000 8.408515 
1 1 1   12  -26   18 o  250.655   10.882  728.925   62.379  728.925   62.379   0.0000   0.0000  250.655   10.882  ?   ?  0.000000 10.88181 
1 1 1   12  -26   19 o   99.692   6.0383  114.712   13.735  120.406   19.136  108.661   19.726  101.845   8.2673   96.596   9.0121 5.248695 12.22976 
1 1 1   12  -26   20 o   42.230   8.4948   21.311   7.9387   18.983   9.8087   25.732   13.517   39.785   10.575   46.255   12.467 -6.470562 16.34741 
1 1 1   12  -26   21 o  165.717   9.7921  318.930   37.034   0.0000   0.0000  318.930   37.034  ?   ?   165.717   9.7921 0.000000 9.792118 
1 1 1   12  -26   22 o  130.097   9.5862  196.971   28.389   0.0000   0.0000  196.971   28.389  ?   ?   130.097   9.5862 0.000000 9.586185 
1 1 1   12  -26   23 o  236.203   10.979  649.874   59.287   0.0000   0.0000  649.874   59.287  ?   ?   236.203   10.979 0.000000 10.97912 
1 1 1   12  -26   24 o  119.760   6.3647  165.683   17.411  136.215   23.243  203.359   26.282  108.009   9.4834  132.296   8.7144 -24.28671 12.87930 
1 1 1   12  -26   25 o   82.036   6.3180   78.002   11.790   69.328   15.599   89.560   18.007   76.846   9.0268   87.454   9.1156 -10.60804 12.82872 
1 1 1   12  -26   26 o   83.737   6.9743   81.500   13.266   63.356   18.062  102.755   19.549   72.883   11.165   93.656   9.2251 -20.77230 14.48343 
1 1 1   12  -26   27 o  177.176   6.8599  363.157   27.810  376.992   38.979  348.812   39.690  179.777   9.4915  172.720   10.067 7.056656 13.83632 
1 1 1   12  -26   28 o  236.488   7.6642  648.735   41.495  632.993   57.941  665.311   59.455  232.187   10.916  238.048   10.924 -5.861176 15.44330 
1 1 1   12  -26   29 o  137.438   9.5650  221.764   29.948  221.764   29.948   0.0000   0.0000  137.438   9.5650  ?   ?  0.000000 9.564963 
1 1 1   12  -26   30 o  107.504   9.7421  136.618   23.749  136.618   23.749   0.0000   0.0000  107.504   9.7421  ?   ?  0.000000 9.742126 
1 1 1   12  -26   31 o   50.114   9.7070   30.507   10.749   34.201   15.282   26.889   15.122   52.389   12.829   46.617   13.424 5.771523 18.56824 
1 1 1   12  -26   32 o  127.769   6.6647  190.402   19.454  187.655   27.580  193.123   27.444  125.668   9.6472  127.585   9.4502 -1.917374 13.50463 
1 1 1   12  -26   33 o   76.693   7.4789   69.470   12.982   79.337   18.115   59.051   18.614   81.138   9.9468   68.968   12.221 12.17022 15.75707 
1 1 1   12  -26   34 o   23.466   10.479  -3.7337   11.494   0.0000   0.0000  -3.7337   11.494  ?   ?    23.466   10.479 0.000000 10.47904 
1 1 1   12  -26   35 o   94.504   7.0275  105.446   15.116   99.006   21.022  112.341   21.751   90.035   10.374   96.162   10.013 -6.127266 14.41848 
1 1 1   12  -26   36 o   91.418   6.9501   98.941   14.456  117.513   20.653   81.104   20.241   98.511   9.2539   80.659   11.252 17.85200 14.56888 
1 1 1   12  -26   37 o   17.103   7.6797  -2.5303   6.2664 -10.1746   8.9086   4.9561   8.8161   17.365   8.2492   25.503   10.119 -8.138754 13.05542 
1 1 1   12  -26   38 o   74.176   7.2497   66.069   12.171   69.508   16.292   61.727   18.307   74.795   9.7324   69.089   11.994 5.706459 15.44555 
1 1 1   12  -26   39 o   57.629   8.0208   40.749   10.310   50.442   13.655   27.899   15.722   63.320   9.7169   45.182   13.860 18.13861 16.92694 
1 1 1   12  -26   40 o   51.446   11.395   34.984   13.085   34.984   13.085   0.0000   0.0000   51.446   11.395  ?   ?  0.000000 11.39529 
1 1 1   12  -26   41 o   23.793   10.045   2.3304   9.3958   2.3304   9.3958   0.0000   0.0000   23.793   10.045  ?   ?  0.000000 10.04529 
1 1 1   12  -25    0 o  298.547   8.7439  1027.57   59.779  1010.67   81.998  1046.74   87.335  295.289   12.139  300.361   12.712 -5.072327 17.57726 
1 1 1   12  -25    1 o  140.603   6.5832  227.717   21.160  234.911   28.323  218.630   31.834  142.553   8.7086  137.285   10.188 5.267197 13.40255 
1 1 1   12  -25    2 o   27.339   10.157   6.6077   8.4864   6.6077   8.4864   0.0000   0.0000   27.339   10.157  ?   ?  0.000000 10.15689 
1 1 1   12  -25    3 o  111.292   8.5552  143.446   21.660  143.446   21.660   0.0000   0.0000  111.292   8.5552  ?   ?  0.000000 8.555184 
1 1 1   12  -25    4 o  177.162   9.4082  362.721   38.073  362.721   38.073   0.0000   0.0000  177.162   9.4082  ?   ?  0.000000 9.408212 
1 1 1   12  -25    5 o  148.712   6.6021  254.665   22.452  248.526   30.434  261.994   33.256  146.599   9.1007  150.447   9.6940 -3.847443 13.29649 
1 1 1   12  -25    6 o  131.339   6.4165  198.689   19.261  185.308   25.935  215.145   28.761  126.521   9.0007  136.337   9.2572 -9.816490 12.91155 
1 1 1   12  -25    7 o  122.660   6.3576  173.342   17.816  179.417   24.156  166.097   26.382  124.548   8.5116  119.647   9.7016 4.901344 12.90610 
1 1 1   12  -25    8 o  215.635   7.3031  535.339   36.049  521.298   49.552  551.127   52.543  212.337   10.210  218.281   10.531 -5.944458 14.66779 
1 1 1   12  -25    9 o  417.963   15.631  2035.59  149.505   0.0000   0.0000  2035.59  149.505  ?   ?   417.963   15.631 0.000000 15.63087 
1 1 1   12  -25   10 o  267.390   11.712  828.174   71.619   0.0000   0.0000  828.174   71.619  ?   ?   267.390   11.712 0.000000 11.71221 
1 1 1   12  -25   11 o  337.206   9.3323  1311.64   72.072  1405.09  100.693  1213.48  103.203  348.112   12.639  323.058   13.968 25.05365 18.83737 
1 1 1   12  -25   12 o  219.236   7.3533  553.503   36.905  608.455   51.367  494.878   53.056  229.472   9.7872  206.630   11.243 22.84218 14.90611 
1 1 1   12  -25   13 o  204.603   7.1563  482.081   33.514  560.072   46.810  400.053   48.006  220.214   9.2933  185.680   11.332 34.53404 14.65534 
1 1 1   12  -25   14 o  261.012   7.9003  784.994   47.218  783.255   65.891  786.830   67.698  260.068   11.077  260.593   11.359 -0.5252686 15.86641 
1 1 1   12  -25   15 o  282.477   8.2744  919.890   53.524  949.244   74.843  889.162   76.576  286.212   11.430  276.811   12.096 9.401520 16.64231 
1 1 1   12  -25   16 o  250.383   7.7312  722.462   44.323  723.235   61.845  721.646   63.555  249.877   10.822  249.525   11.139 0.3522644 15.53025 
1 1 1   12  -25   17 o   70.932   8.6078   58.836   13.711   58.836   13.711   0.0000   0.0000   70.932   8.6078  ?   ?  0.000000 8.607790 
1 1 1   12  -25   18 o  165.070   9.1144  315.351   34.356  315.351   34.356   0.0000   0.0000  165.070   9.1144  ?   ?  0.000000 9.114436 
1 1 1   12  -25   19 o   78.035   8.5162   71.040   14.988   71.040   14.988   0.0000   0.0000   78.035   8.5162  ?   ?  0.000000 8.516206 
1 1 1   12  -25   20 o   35.309   10.659   14.539   9.3484   0.0000   0.0000   14.539   9.3484  ?   ?    35.309   10.659 0.000000 10.65875 
1 1 1   12  -25   21 o  144.668   6.3422  241.228   20.982  262.906   29.328  218.499   30.031  150.714   8.5233  137.163   9.6116 13.55176 12.84639 
1 1 1   12  -25   22 o   89.302   6.4826   92.261   13.181   75.991   17.363  114.390   20.250   80.510   9.5962   99.109   9.0109 -18.59946 13.16373 
1 1 1   12  -25   23 o  205.840   10.366  492.246   48.757   0.0000   0.0000  492.246   48.757  ?   ?   205.840   10.366 0.000000 10.36590 
1 1 1   12  -25   24 f  193.180   10.175  433.832   44.903   0.0000   0.0000  433.832   44.903  ?   ?   193.180   10.175 0.000000 10.17528 
1 1 1   12  -25   25 o   86.494   6.3220   86.617   12.449   91.674   16.815   80.483   18.519   88.673   8.3710   82.726   9.9654 5.947281 13.01473 
1 1 1   12  -25   26 o   67.460   6.9774   53.038   10.635   48.191   13.664   60.485   16.938   63.771   9.6476   71.372   10.680 -7.600849 14.39257 
1 1 1   12  -25   27 o   20.487   8.7508  -0.1589   7.2737 -11.4116   12.480   5.6299   8.9512   21.871   10.191   26.853   10.327 -4.982357 14.50910 
1 1 1   12  -25   28 o   32.382   10.386   11.959   8.7307   5.2362   11.683   20.463   13.139   29.136   11.620   41.578   12.654 -12.44177 17.17984 
1 1 1   12  -25   29 o  233.188   7.6275  630.438   40.720  637.981   56.857  622.495   58.344  233.327   10.658  230.266   11.085 3.060471 15.37770 
1 1 1   12  -25   30 o   75.131   7.3081   66.011   12.428   69.814   16.902   61.534   18.338   76.691   9.8405   71.446   11.593 5.244888 15.20638 
1 1 1   12  -25   31 o  120.483   9.2185  170.725   25.268  170.725   25.268   0.0000   0.0000  120.483   9.2185  ?   ?  0.000000 9.218537 
1 1 1   12  -25   32 o  197.417   10.399  461.586   46.897   0.0000   0.0000  461.586   46.897  ?   ?   197.417   10.399 0.000000 10.39911 
1 1 1   12  -25   33 f  108.388   6.8895  137.298   17.030  125.096   23.709  150.304   24.477  102.245   10.253  112.442   9.5872 -10.19661 14.03729 
1 1 1   12  -25   34 o   76.693   11.171   71.849   19.064   0.0000   0.0000   71.849   19.064  ?   ?    76.693   11.171 0.000000 11.17132 
1 1 1   12  -25   35 o   33.101   12.430   10.739   12.778   0.0000   0.0000   10.739   12.778  ?   ?    33.101   12.430 0.000000 12.42990 
1 1 1   12  -25   36 o   46.026   9.5397   26.231   9.7347   48.334   14.399   7.6254   13.211   62.548   10.408   31.182   12.382 31.36684 16.17525 
1 1 1   12  -25   37 o   85.449   7.0056   86.566   13.603   90.123   19.508   83.200   18.977   85.705   10.124   82.220   10.293 3.484726 14.43779 
1 1 1   12  -25   38 o   61.256   7.8719   45.403   10.799   43.277   14.329   48.198   16.430   58.334   11.121   61.091   12.159 -2.756954 16.47790 
1 1 1   12  -25   39 o   22.724   9.1750   3.3725   7.3789   10.299   9.3412  -8.1219   12.034   30.137   10.735   21.831   10.116 8.305634 14.75033 
1 1 1   12  -25   40 o   25.105   10.779   1.3615   11.143   1.3615   11.143   0.0000   0.0000   25.105   10.779  ?   ?  0.000000 10.77934 
1 1 1   12  -25   41 o   83.767   10.261   89.199   19.294   89.199   19.294   0.0000   0.0000   83.767   10.261  ?   ?  0.000000 10.26125 
1 1 1   12  -24    0 o  251.535   7.9974  728.665   46.056  729.898   62.850  727.235   67.686  251.231   10.939  250.587   11.816 0.6434326 16.10202 
1 1 1   12  -24    1 o  202.258   7.2881  470.940   33.737  492.455   45.842  445.519   49.829  206.492   9.7115  196.145   11.127 10.34709 14.76928 
1 1 1   12  -24    2 o  373.289   10.017  1607.41   85.645  1561.07  118.704  1657.72  123.690  366.707   14.147  377.851   14.305 -11.14444 20.11914 
1 1 1   12  -24    3 o   99.592   6.4024  114.413   14.540   93.264   19.132  143.326   22.370   89.490   9.4695  111.234   8.8453 -21.74495 12.95801 
1 1 1   12  -24    4 o  142.866   8.8427  235.835   28.819  235.835   28.819   0.0000   0.0000  142.866   8.8427  ?   ?  0.000000 8.842704 
1 1 1   12  -24    5 o  210.607   9.9830  512.277   48.061  512.277   48.061   0.0000   0.0000  210.607   9.9830  ?   ?  0.000000 9.982956 
1 1 1   12  -24    6 o  121.140   6.3280  169.027   17.513  147.664   23.549  195.460   26.195  112.879   9.1795  130.016   8.8413 -17.13690 12.74485 
1 1 1   12  -24    7 o   48.323   7.4423   27.467   7.9802   27.607   10.750   27.295   11.910   48.056   10.080   47.695   11.102 0.3611565 14.99548 
1 1 1   12  -24    8 o  255.197   7.9249  749.741   46.307  783.123   63.934  712.903   67.160  260.356   10.735  248.174   11.839 12.18166 15.98111 
1 1 1   12  -24    9 o  218.333   7.3479  548.624   36.725  581.649   50.653  512.024   53.325  224.455   9.8681  210.359   11.097 14.09575 14.85002 
1 1 1   12  -24   10 o  152.640   6.5151  268.171   22.745  288.281   31.406  245.989   32.984  158.020   8.7034  145.764   9.9302 12.25624 13.20445 
1 1 1   12  -24   11 o   93.122   9.0063  100.772   18.987   0.0000   0.0000  100.772   18.987  ?   ?    93.122   9.0063 0.000000 9.006281 
1 1 1   12  -24   12 o  254.695   11.314  750.513   65.894   0.0000   0.0000  750.513   65.894  ?   ?   254.695   11.314 0.000000 11.31393 
1 1 1   12  -24   13 o  168.276   6.5699  325.900   25.296  319.669   34.913  332.786   36.701  166.331   9.1918  169.678   9.4729 -3.346634 13.19947 
1 1 1   12  -24   14 o  124.160   6.1398  177.540   17.421  179.107   23.959  175.781   25.378  124.447   8.4482  123.199   9.0487 1.247520 12.37943 
1 1 1   12  -24   15 o  211.649   7.1358  515.720   34.573  527.488   48.083  503.123   49.747  213.632   9.8446  208.521   10.440 5.111130 14.34951 
1 1 1   12  -24   16 o  197.689   9.6788  451.828   43.730  451.828   43.730   0.0000   0.0000  197.689   9.6788  ?   ?  0.000000 9.678788 
1 1 1   12  -24   17 o  236.736   7.4990  645.552   40.646  644.959   56.704  646.179   58.293  236.073   10.504  236.234   10.793 -0.1608887 15.06046 
1 1 1   12  -24   18 o  130.451   6.1487  196.027   18.336  188.404   25.280  204.489   26.636  127.563   8.6966  132.907   8.7916 -5.343536 12.36622 
1 1 1   12  -24   20 o  431.991   15.720  2184.21  155.416  2184.21  155.416   0.0000   0.0000  431.991   15.720  ?   ?  0.000000 15.71974 
1 1 1   12  -24   21 o  109.455   6.0888  138.172   15.218  131.462   21.044  145.527   22.032  106.406   8.7032  111.998   8.6479 -5.591751 12.26912 
1 1 1   12  -24   22 o  228.119   7.3959  599.971   38.626  648.403   54.100  549.613   55.165  236.595   9.9971  217.522   11.099 19.07318 14.93784 
1 1 1   12  -24   23 o  221.199   7.3038  564.216   36.986  448.495   51.144  691.084   53.551  196.306   11.414  244.324   9.5795 -48.01831 14.90122 
1 1 1   12  -24   24 o   67.475   6.4600   52.876   9.8707   53.549   12.901   51.926   15.330   67.586   8.5149   66.169   10.453 1.416611 13.48228 
1 1 1   12  -24   25 o   24.383   10.153   1.5195   9.3983   0.0000   0.0000   1.5195   9.3983  ?   ?    24.383   10.153 0.000000 10.15347 
1 1 1   12  -24   26 o   67.149   6.9394   52.516   10.528   47.481   13.520   60.274   16.782   63.330   9.6146   71.311   10.586 -7.981136 14.30080 
1 1 1   12  -24   27 f   66.611   6.7493   51.664   10.164   40.694   13.493   66.056   15.455   58.331   10.475   74.977   9.1831 -16.64589 13.93050 
1 1 1   12  -24   28 o  103.366   6.8234  123.769   16.078  117.503   22.676  130.104   22.801  100.090   10.017  105.477   9.5326 -5.386681 13.82789 
1 1 1   12  -24   29 o  238.281   7.6594  657.357   41.785  630.739   58.325  685.423   59.891  232.178   10.989  242.129   10.817 -9.951538 15.42008 
1 1 1   12  -24   30 o  126.372   6.7430  185.014   19.464  157.634   27.246  213.550   27.815  115.751   10.378  135.249   9.0227 -19.49878 13.75171 
1 1 1   12  -24   31 o   33.730   11.085   12.874   9.9110   23.565   14.135   2.5364   13.900   44.183   13.052   29.514   12.323 14.66863 17.95071 
1 1 1   12  -24   32 o   91.107   10.224   98.622   20.986   98.622   20.986   0.0000   0.0000   91.107   10.224  ?   ?  0.000000 10.22423 
1 1 1   12  -24   33 o  134.930   6.6910  211.807   20.632  206.614   28.287  217.711   30.159  132.323   9.3859  135.690   9.7608 -3.366959 13.54139 
1 1 1   12  -24   34 o  161.500   6.7663  303.995   24.995  288.584   34.785  320.447   35.941  155.947   9.7793  164.475   9.5735 -8.527435 13.68527 
1 1 1   12  -24   35 o   27.820   10.320   7.4129   8.7546   14.053   12.240   0.4581   12.526   35.424   12.315   26.730   11.452 8.693327 16.81719 
1 1 1   12  -24   36 o   29.144   11.184   7.4840   10.483   0.0000   0.0000   7.4840   10.483  ?   ?    29.144   11.184 0.000000 11.18434 
1 1 1   12  -24   37 o   87.494   9.9459   93.157   19.595   0.0000   0.0000   93.157   19.595  ?   ?    87.494   9.9459 0.000000 9.945871 
1 1 1   12  -24   38 o   33.374   9.7093   13.789   7.8736   13.912   11.116   13.666   11.154   34.351   11.745   34.160   11.762 0.1907997 16.62178 
1 1 1   12  -24   39 o   46.305   12.847   28.229   14.116   28.229   14.116   0.0000   0.0000   46.305   12.847  ?   ?  0.000000 12.84710 
1 1 1   12  -24   40 o   56.416   8.3611   39.125   10.487   47.417   15.210   31.612   14.478   60.639   11.359   48.631   12.811 12.00788 17.12107 
1 1 1   12  -24   41 o   33.241   10.237   14.015   8.5659   26.754   12.789   3.6498   11.536   44.713   12.158   26.731   11.199 17.98255 16.52989 
1 1 1   12  -24   42 o   55.755   12.258   41.809   15.240   41.809   15.240   0.0000   0.0000   55.755   12.258  ?   ?  0.000000 12.25772 
1 1 1   12  -24   43 o   27.360   10.784   6.9788   9.9514   6.9788   9.9514   0.0000   0.0000   27.360   10.784  ?   ?  0.000000 10.78363 
1 1 1   12  -23    0 o  215.756   7.4970  535.776   37.025  553.052   50.347  515.430   54.637  218.854   10.062  211.052   11.334 7.802185 15.15617 
1 1 1   12  -23    1 o  335.244   9.3015  1294.87   71.416  1224.74   98.583  1372.32  103.598  325.168   13.253  344.259   13.151 -19.09091 18.67049 
1 1 1   12  -23    2 o  140.389   6.5528  226.881   21.031  234.886   28.304  217.014   31.425  142.621   8.6983  136.886   10.085 5.734680 13.31785 
1 1 1   12  -23    3 o  541.760   13.393  3393.57  166.339  3438.45  232.753  3346.73  237.806  542.784   18.734  535.132   19.417 7.651917 26.98088 
1 1 1   12  -23    4 o  140.462   6.5273  227.092   20.961  216.950   28.376  239.271   31.096  137.010   9.0856  143.865   9.4817 -6.854813 13.13204 
1 1 1   12  -23    5 o  213.927   10.056  528.208   49.181  528.208   49.181   0.0000   0.0000  213.927   10.056  ?   ?  0.000000 10.05647 
1 1 1   12  -23    6 o  130.809   8.7080  197.685   25.964  197.685   25.964   0.0000   0.0000  130.809   8.7080  ?   ?  0.000000 8.708023 
1 1 1   12  -23    7 f  177.832   9.3553  364.953   38.005  364.953   38.005   0.0000   0.0000  177.832   9.3553  ?   ?  0.000000 9.355320 
1 1 1   12  -23    8 o  288.420   8.3714  957.420   55.292  879.887   76.514  1042.16   79.992  275.855   12.129  300.361   11.639 -24.50571 16.81024 
1 1 1   12  -23    9 o  313.149   8.8686  1129.08   63.601  1161.05   88.397  1094.78   91.579  316.927   12.190  307.553   13.018 9.373932 17.83444 
1 1 1   12  -23   10 o  413.186   10.762  1969.05  101.852  2086.87  142.529  1846.09  145.600  424.257   14.677  398.583   15.967 25.67447 21.68757 
1 1 1   12  -23   11 o  103.703   6.1312  123.924   14.511  112.914   20.040  136.059   21.039   98.657   8.9585  108.426   8.5331 -9.768456 12.37208 
1 1 1   12  -23   12 o  233.289   10.824  628.826   57.727   0.0000   0.0000  628.826   57.727  ?   ?   233.289   10.824 0.000000 10.82367 
1 1 1   12  -23   13 o  139.911   9.1869  226.320   29.303   0.0000   0.0000  226.320   29.303  ?   ?   139.911   9.1869 0.000000 9.186894 
1 1 1   12  -23   14 o  321.813   8.9208  1193.11   65.748  1152.99   91.825  1235.31   94.185  315.525   12.721  326.644   12.602 -11.11868 17.90584 
1 1 1   12  -23   15 o  402.519   14.765  1882.48  136.011  1882.48  136.011   0.0000   0.0000  402.519   14.765  ?   ?  0.000000 14.76470 
1 1 1   12  -23   16 o  226.827   7.3422  592.228   38.128  608.976   53.121  574.432   54.758  229.585   10.118  222.850   10.750 6.734161 14.76289 
1 1 1   12  -23   17 o   51.195   6.6645   30.629   7.6362   29.188   10.482   32.259   11.147   49.492   9.5850   52.076   9.6938 -2.584305 13.63242 
1 1 1   12  -23   18 o  185.848   9.7207  399.418   41.271   0.0000   0.0000  399.418   41.271  ?   ?   185.848   9.7207 0.000000 9.720674 
1 1 1   12  -23   19 o  347.273   9.4390  1391.86   75.075  1508.98  105.439  1271.43  106.919  360.583   12.776  330.481   14.145 30.10226 19.06069 
1 1 1   12  -23   20 o  298.064   8.5301  1024.56   58.226  1075.22   81.602  972.023   83.106  304.537   11.710  289.283   12.562 15.25381 17.17347 
1 1 1   12  -23   22 f  315.451   8.8336  1148.73   63.818  1166.32   89.496  1130.53   91.028  316.796   12.347  311.743   12.764 5.053009 17.75880 
1 1 1   12  -23   23 f  228.067   10.569  603.181   55.107   0.0000   0.0000  603.181   55.107  ?   ?   228.067   10.569 0.000000 10.56884 
1 1 1   12  -23   24 o  154.777   6.5324  276.132   23.126  229.472   31.620  329.794   33.910  140.535   9.8777  168.811   8.7927 -28.27545 13.22423 
1 1 1   12  -23   25 f   26.327   9.0317   7.3086   6.5748   7.8408   7.7464   5.9374   12.434   27.796   9.7875   30.407   12.032 -2.611097 15.51039 
1 1 1   12  -23   26 o  221.140   10.639  568.374   53.776   0.0000   0.0000  568.374   53.776  ?   ?   221.140   10.639 0.000000 10.63885 
1 1 1   12  -23   27 o  304.838   12.545  1085.81   87.480   0.0000   0.0000  1085.81   87.480  ?   ?   304.838   12.545 0.000000 12.54491 
1 1 1   12  -23   28 o  112.069   6.2664  145.103   16.035  132.898   21.833  159.395   23.627  106.776   9.0034  117.030   8.8727 -10.25381 12.64065 
1 1 1   12  -23   29 o  146.204   6.5726  246.909   21.973  257.204   30.808  236.251   31.347  148.715   9.0800  142.369   9.6618 6.346573 13.25884 
1 1 1   12  -23   30 o  207.612   7.3100  498.647   34.737  523.571   48.641  472.706   49.625  211.887   10.042  201.034   10.808 10.85280 14.75311 
1 1 1   12  -23   31 o  127.521   6.6677  188.323   19.424  215.334   27.750  162.374   27.199  135.844   8.9610  117.556   10.193 18.28757 13.57215 
1 1 1   12  -23   32 o  146.460   9.5966  251.419   32.043   0.0000   0.0000  251.419   32.043  ?   ?   146.460   9.5966 0.000000 9.596577 
1 1 1   12  -23   33 o  140.909   9.6027  233.559   30.834  233.559   30.834   0.0000   0.0000  140.909   9.6027  ?   ?  0.000000 9.602728 
1 1 1   12  -23   34 o   52.451   13.087   34.295   15.684   34.295   15.684   0.0000   0.0000   52.451   13.087  ?   ?  0.000000 13.08724 
1 1 1   12  -23   35 o  119.214   6.6525  165.794   18.109  160.679   24.724  171.714   26.598  116.373   9.3460  120.153   9.7398 -3.780151 13.49855 
1 1 1   12  -23   36 o   36.520   10.605   16.324   9.4016   15.686   13.161   16.989   13.435   37.076   12.776   38.182   12.914 -1.106174 18.16588 
1 1 1   12  -23   37 o  101.639   9.6321  124.325   22.175   0.0000   0.0000  124.325   22.175  ?   ?   101.639   9.6321 0.000000 9.632081 
1 1 1   12  -23   38 o   86.443   10.007   91.105   19.464   0.0000   0.0000   91.105   19.464  ?   ?    86.443   10.007 0.000000 10.00692 
1 1 1   12  -23   39 o   48.102   9.2303   28.672   9.8083   41.699   14.669   18.138   13.191   57.224   11.580   38.372   12.794 18.85247 17.25666 
1 1 1   12  -23   40 o   78.245   7.1806   73.221   12.737   66.997   18.190   79.209   17.840   72.681   11.283   79.945   9.9490 -7.263077 15.04253 
1 1 1   12  -23   41 o   42.949   13.134   24.615   14.132   0.0000   0.0000   24.615   14.132  ?   ?    42.949   13.134 0.000000 13.13414 
1 1 1   12  -23   42 o   34.876   10.595   15.634   9.2172   11.784   12.685   19.940   13.416   32.674   12.359   38.936   12.901 -6.262360 17.86559 
1 1 1   12  -23   43 o  108.045   9.7836  146.954   23.971  146.954   23.971   0.0000   0.0000  108.045   9.7836  ?   ?  0.000000 9.783636 
1 1 1   12  -23   44 o   33.979   12.354   14.417   12.446   14.417   12.446   0.0000   0.0000   33.979   12.354  ?   ?  0.000000 12.35440 
1 1 1   12  -22    0 o   97.973   6.4320  110.704   14.366  108.433   19.266  113.549   21.561   96.697   8.7869   98.858   9.6363 -2.160698 13.04098 
1 1 1   12  -22    1 o  281.140   8.4441  909.638   54.360  919.636   74.752  898.417   79.194  282.184   11.580  278.745   12.424 3.439026 16.98438 
1 1 1   12  -22    2 o  325.323   9.2203  1218.48   68.695  1264.62   95.021  1167.95   99.426  330.815   12.552  317.656   13.686 13.15903 18.57033 
1 1 1   12  -22    3 o  328.104   9.2041  1239.25   69.161  1243.49   95.694  1234.62  100.069  328.020   12.750  326.708   13.389 1.311920 18.48899 
1 1 1   12  -22    4 o  320.361   8.9692  1181.19   65.806  1087.57   90.993  1283.84   95.283  306.704   12.971  333.376   12.490 -26.67249 18.00657 
1 1 1   12  -22    5 o  107.298   6.3212  132.635   15.480  125.723   20.788  141.238   23.192  104.201   8.7843  110.430   9.2460 -6.229477 12.75356 
1 1 1   12  -22    6 o  172.589   6.7657  342.580   26.716  324.485   36.373  363.781   39.371  167.680   9.5011  177.548   9.7099 -9.867966 13.58504 
1 1 1   12  -22    7 o  137.456   8.7802  218.122   27.523  218.122   27.523   0.0000   0.0000  137.456   8.7802  ?   ?  0.000000 8.780194 
1 1 1   12  -22    8 o  360.153   13.583  1500.03  111.946  1500.03  111.946   0.0000   0.0000  360.153   13.583  ?   ?  0.000000 13.58320 
1 1 1   12  -22    9 o  321.902   9.0838  1192.70   66.966  1318.18   93.247  1059.06   96.232  337.898   12.057  302.450   13.917 35.44836 18.41329 
1 1 1   12  -22   10 o  105.872   6.1611  129.116   14.889  130.818   20.523  127.224   21.633  106.336   8.4893  104.783   9.0959 1.553528 12.44205 
1 1 1   12  -22   11 o  230.695   7.4236  612.083   39.209  605.011   54.256  619.814   56.726  228.990   10.362  231.729   10.707 -2.738983 14.90043 
1 1 1   12  -22   12 o   47.198   6.8024   26.110   7.1479   22.656   9.6381   30.331   10.656   43.508   9.8884   50.519   9.5508 -7.010880 13.74766 
1 1 1   12  -22   13 o  192.354   9.9352  427.106   43.662   0.0000   0.0000  427.106   43.662  ?   ?   192.354   9.9352 0.000000 9.935154 
1 1 1   12  -22   15 o  455.259   11.471  2392.38  119.619  2351.93  168.058  2433.92  170.298  449.784   16.326  457.592   16.260 -7.807953 23.04186 
1 1 1   12  -22   16 o  220.630   7.2216  560.042   36.476  543.111   50.753  578.130   52.459  216.854   10.238  223.748   10.255 -6.894012 14.49062 
1 1 1   12  -22   17 o  163.538   9.3347  308.996   34.850   0.0000   0.0000  308.996   34.850  ?   ?   163.538   9.3347 0.000000 9.334673 
1 1 1   12  -22   18 o  177.151   6.6276  361.131   26.868  366.138   37.282  355.720   38.754  178.061   9.1642  175.428   9.6741 2.633438 13.32552 
1 1 1   12  -22   19 o  372.895   9.8927  1604.51   84.492  1663.53  118.666  1543.81  120.331  378.549   13.697  364.401   14.433 14.14877 19.89770 
1 1 1   12  -22   20 o  279.235   8.1641  898.383   52.205  897.539   73.095  899.263   74.585  278.403   11.478  278.614   11.704 -0.2113953 16.39230 
1 1 1   12  -22   21 o  205.089   7.0226  484.344   32.968  505.667   46.003  461.827   47.272  209.145   9.6206  199.715   10.361 9.429367 14.13844 
1 1 1   12  -22   22 o  187.391   9.4492  406.177   40.461  406.177   40.461   0.0000   0.0000  187.391   9.4492  ?   ?  0.000000 9.449216 
1 1 1   12  -22   23 o  205.493   9.8535  488.824   46.283  488.824   46.283   0.0000   0.0000  205.493   9.8535  ?   ?  0.000000 9.853481 
1 1 1   12  -22   24 o  164.039   6.4792  310.002   24.317  307.707   33.750  312.480   35.068  163.036   9.0657  164.248   9.3521 -1.211899 13.02495 
1 1 1   12  -22   25 o   97.911   6.0111  110.648   13.427  115.981   18.850  105.154   19.131   99.948   8.3018   95.043   8.8834 4.904930 12.15874 
1 1 1   12  -22   26 o  117.283   6.2020  158.674   16.616  138.246   22.513  183.113   24.624  109.031   9.0899  125.669   8.5993 -16.63881 12.51294 
1 1 1   12  -22   27 o   91.905   9.9500   98.896   20.629   0.0000   0.0000   98.896   20.629  ?   ?    91.905   9.9500 0.000000 9.950029 
1 1 1   12  -22   28 o  270.312   11.714  851.809   72.417   0.0000   0.0000  851.809   72.417  ?   ?   270.312   11.714 0.000000 11.71408 
1 1 1   12  -22   29 o  112.699   6.2681  146.728   16.130  141.577   21.983  152.737   23.742  110.281   8.7675  114.501   9.1202 -4.219910 12.65096 
1 1 1   12  -22   30 o   94.787   6.2896  103.970   13.590  109.952   18.409   96.806   20.146   97.147   8.3469   90.812   9.8338 6.335396 12.89858 
1 1 1   12  -22   31 o  125.951   6.6139  183.517   19.030  192.757   26.162  173.138   27.730  128.615   8.9288  121.593   10.037 7.021278 13.43399 
1 1 1   12  -22   32 o   87.445   7.2323   89.023   14.369   77.737   20.174  100.643   20.470   80.771   11.196   92.449   9.8082 -11.67879 14.88436 
1 1 1   12  -22   33 o  158.461   6.7438  290.964   24.442  320.417   34.153  260.043   34.994  165.605   9.0303  148.696   10.330 16.90942 13.72075 
1 1 1   12  -22   34 o  104.351   9.7570  128.691   23.070  128.691   23.070   0.0000   0.0000  104.351   9.7570  ?   ?  0.000000 9.756975 
1 1 1   12  -22   35 o   66.833   11.665   54.557   17.222   54.557   17.222   0.0000   0.0000   66.833   11.665  ?   ?  0.000000 11.66483 
1 1 1   12  -22   36 o   74.709   7.4908   65.808   12.656   51.886   17.607   80.693   18.206   64.696   12.321   82.021   9.8811 -17.32533 15.79407 
1 1 1   12  -22   37 o   33.393   10.657   13.215   9.2006   25.165   12.805   0.4609   13.229   44.787   12.161   27.386   11.752 17.40137 16.91130 
1 1 1   12  -22   39 o  114.847   10.107  160.470   26.337   0.0000   0.0000  160.470   26.337  ?   ?   114.847   10.107 0.000000 10.10651 
1 1 1   12  -22   40 o   79.397   11.093   78.881   19.640   0.0000   0.0000   78.881   19.640  ?   ?    79.397   11.093 0.000000 11.09263 
1 1 1   12  -22   41 o   18.423   8.3444  -3.5555   7.5842 -10.5757   10.522   4.0367   10.942   19.234   9.0863   26.702   11.022 -7.467497 14.28472 
1 1 1   12  -22   42 o   98.457   6.8087  115.825   15.273  102.359   21.468  129.626   21.733   89.983   10.611  102.386   9.3629 -12.40267 14.15132 
1 1 1   12  -22   43 o   70.895   7.3472   60.973   11.768   66.613   15.547   53.407   18.008   72.820   9.5426   62.869   12.926 9.950562 16.06717 
1 1 1   12  -22   44 o   75.473   10.578   73.460   17.800   73.460   17.800   0.0000   0.0000   75.473   10.578  ?   ?  0.000000 10.57821 
1 1 1   12  -22   45 o   30.888   11.863   10.694   11.801   10.694   11.801   0.0000   0.0000   30.888   11.863  ?   ?  0.000000 11.86338 
1 1 1   12  -21    0 f  132.322   6.5414  201.524   19.781  206.791   26.594  195.001   29.597  133.834   8.7153  129.791   10.025 4.043228 13.28360 
1 1 1   12  -21    1 o  224.498   7.5584  579.616   38.844  576.518   53.106  583.180   56.963  223.566   10.390  224.759   11.090 -1.193176 15.19672 
1 1 1   12  -21    2 o  286.933   8.5973  947.161   56.487  1028.36   77.972  857.474   81.947  298.582   11.412  272.313   13.166 26.26971 17.42369 
1 1 1   12  -21    3 o  173.908   6.9097  347.818   27.493  370.804   37.494  321.087   40.433  179.353   9.1493  166.687   10.637 12.66603 14.03029 
1 1 1   12  -21    4 o  220.767   7.4636  560.416   37.719  568.440   51.774  551.340   55.062  222.042   10.199  218.561   11.025 3.481049 15.01884 
1 1 1   12  -21    5 o  579.247   14.188  3873.84  188.399  4047.49  264.275  3694.40  268.651  589.859   19.571  562.954   20.853 26.90540 28.59835 
1 1 1   12  -21    6 o  700.626   16.569  5681.93  266.116  5438.48  374.169  5931.12  378.560  681.427   23.990  712.132   23.220 -30.70526 33.38661 
1 1 1   12  -21    7 o  442.563   11.381  2256.90  115.371  2393.25  161.341  2114.22  165.041  454.731   15.500  426.976   16.895 27.75418 22.92750 
1 1 1   12  -21    8 f  122.540   8.6418  173.430   24.121  173.430   24.121   0.0000   0.0000  122.540   8.6418  ?   ?  0.000000 8.641818 
1 1 1   12  -21    9 o  162.329   9.0949  303.887   33.710  303.887   33.710   0.0000   0.0000  162.329   9.0949  ?   ?  0.000000 9.094946 
1 1 1   12  -21   10 o  123.597   6.1220  175.770   17.292  165.328   23.684  187.688   25.305  119.619   8.6964  127.490   8.7105 -7.870689 12.30859 
1 1 1   12  -21   11 o  538.227   13.166  3342.20  162.445  3312.75  228.183  3372.45  231.314  533.784   18.676  538.542   18.765 -4.757629 26.47496 
1 1 1   12  -21   12 o   63.868   6.2182   47.267   8.9892   43.577   12.156   51.720   13.353   60.918   8.9733   66.471   8.9933 -5.553001 12.70433 
1 1 1   12  -21   13 o  222.657   10.131  571.748   51.576  571.748   51.576   0.0000   0.0000  222.657   10.131  ?   ?  0.000000 10.13092 
1 1 1   12  -21   14 o  324.987   8.9942  1215.56   66.943  1241.34   93.538  1188.50   95.849  327.803   12.470  320.617   13.068 7.185699 18.06311 
1 1 1   12  -21   15 o  315.341   12.637  1149.43   91.172   0.0000   0.0000  1149.43   91.172  ?   ?   315.341   12.637 0.000000 12.63750 
1 1 1   12  -21   16 o  107.241   8.8016  133.163   21.448   0.0000   0.0000  133.163   21.448  ?   ?   107.241   8.8016 0.000000 8.801575 
1 1 1   12  -21   17 o  129.665   6.1267  193.486   18.160  217.150   25.257  168.159   26.130  137.195   8.0661  120.492   9.5374 16.70294 12.49099 
1 1 1   12  -21   18 o  102.915   5.9859  122.028   14.061  127.221   19.405  116.288   20.403  104.867   8.1356  100.124   8.9847 4.742462 12.12077 
1 1 1   12  -21   19 o  271.070   8.0169  845.881   49.764  843.888   69.571  847.968   71.211  270.186   11.257  270.790   11.497 -0.6041565 16.09067 
1 1 1   12  -21   20 o  223.233   7.2783  573.557   37.197  608.913   51.942  536.338   53.293  229.624   9.8906  215.314   10.832 14.30974 14.66792 
1 1 1   12  -21   21 o  276.713   8.1228  882.014   51.471  895.473   72.116  868.039   73.485  278.172   11.333  273.776   11.736 4.395874 16.31436 
1 1 1   12  -21   22 o  166.970   6.4946  320.938   24.812  304.037   34.422  339.215   35.797  162.135   9.3002  171.310   9.1482 -9.175507 13.04543 
1 1 1   12  -21   24 o  295.481   11.933  1013.35   80.664  1013.35   80.664   0.0000   0.0000  295.481   11.933  ?   ?  0.000000 11.93293 
1 1 1   12  -21   25 o  269.090   7.9781  835.048   49.161  759.391   68.757  914.176   70.317  255.679   11.762  280.821   10.944 -25.14160 16.06587 
1 1 1   12  -21   26 o  104.175   6.0623  125.212   14.415  136.185   19.993  113.330   20.803  108.391   8.1047   98.632   9.3108 9.759453 12.34410 
1 1 1   12  -21   27 o  262.245   7.9162  793.595   47.536  694.000   66.143  899.999   68.366  244.193   11.851  278.522   10.727 -34.32896 15.98492 
1 1 1   12  -21   28 o  178.018   9.7843  367.828   39.776   0.0000   0.0000  367.828   39.776  ?   ?   178.018   9.7843 0.000000 9.784320 
1 1 1   12  -21   29 o  246.036   11.175  704.787   62.866   0.0000   0.0000  704.787   62.866  ?   ?   246.036   11.175 0.000000 11.17512 
1 1 1   12  -21   30 o   81.970   6.5654   77.908   12.234   60.404   15.746  104.566   19.433   71.521   9.8665   94.618   9.0698 -23.09737 13.40182 
1 1 1   12  -21   31 f   26.256   9.2692   6.9892   6.9510   4.3409   8.2371   13.540   12.955   25.092   9.8348   36.063   12.661 -10.97050 16.03166 
1 1 1   12  -21   32 o   93.352   6.5818  101.029   13.995   89.863   19.508  112.869   20.089   87.364   9.9156   98.234   9.0212 -10.87012 13.40527 
1 1 1   12  -21   33 o   29.796   10.848   8.5742   9.6014   10.168   13.730   7.0489   13.431   34.045   12.863   31.793   12.529 2.252132 17.95616 
1 1 1   12  -21   34 f  168.714   6.8760  329.964   26.538  333.739   36.643  325.800   38.487  168.823   9.5063  166.560   10.128 2.263214 13.89018 
1 1 1   12  -21   35 o  139.367   9.5250  228.585   30.249  228.585   30.249   0.0000   0.0000  139.367   9.5250  ?   ?  0.000000 9.525003 
1 1 1   12  -21   36 o   98.642   9.8878  115.809   22.058  115.809   22.058   0.0000   0.0000   98.642   9.8878  ?   ?  0.000000 9.887798 
1 1 1   12  -21   37 o   84.679   10.269   86.319   19.528   86.319   19.528   0.0000   0.0000   84.679   10.269  ?   ?  0.000000 10.26922 
1 1 1   12  -21   38 o   52.535   9.0908   33.550   10.552   35.068   14.731   31.950   15.123   52.692   12.403   50.141   13.037 2.551331 17.99410 
1 1 1   12  -21   39 f   80.674   10.966   80.070   19.756   0.0000   0.0000   80.070   19.756  ?   ?    80.674   10.966 0.000000 10.96570 
1 1 1   12  -21   40 o   74.997   10.359   69.342   17.335   0.0000   0.0000   69.342   17.335  ?   ?    74.997   10.359 0.000000 10.35919 
1 1 1   12  -21   41 o   32.957   9.9810   13.457   8.1880   11.723   12.169   14.893   11.069   32.948   12.177   35.008   11.721 -2.060246 16.90136 
1 1 1   12  -21   42 o   94.106   7.0057  105.754   15.005  105.765   20.619  105.742   21.878   92.318   9.8970   91.816   10.588 0.5017700 14.49311 
1 1 1   12  -21   43 o   37.995   10.848   18.760   9.9163   21.456   12.719   14.580   15.835   40.258   12.487   35.958   13.759 4.299938 18.58067 
1 1 1   12  -21   44 o   19.751   8.8499  -2.5053   8.2718  -8.6099   10.400   8.0034   13.646   19.623   9.1959   30.698   12.447 -11.07436 15.47559 
1 1 1   12  -21   45 o   24.591   11.821 -20.6598   19.481 -20.6598   19.481   0.0000   0.0000   24.591   11.821  ?   ?  0.000000 11.82088 
1 1 1   12  -21   46 o   38.924   14.663   20.921   17.811   20.921   17.811   0.0000   0.0000   38.924   14.663  ?   ?  0.000000 14.66250 
1 1 1   12  -20    0 o   34.651   11.729   12.818   11.082   0.0000   0.0000   12.818   11.082  ?   ?    34.651   11.729 0.000000 11.72896 
1 1 1   12  -20    1 f  384.945   10.301  1705.89   90.819  1720.02  126.298  1690.76  130.690  385.764   14.306  382.320   14.940 3.443756 20.68525 
1 1 1   12  -20    2 o  556.089   13.712  3566.75  174.798  3678.66  244.916  3450.57  249.553  562.823   19.009  544.688   20.020 18.13501 27.60693 
1 1 1   12  -20    3 o  222.954   7.4779  571.443   38.166  547.033   52.315  599.218   55.805  217.820   10.508  227.971   10.708 -10.15108 15.00252 
1 1 1   12  -20    4 o  626.064   15.012  4524.88  215.460  4372.14  302.504  4682.15  306.959  612.731   21.570  634.302   21.139 -21.57147 30.20129 
1 1 1   12  -20    5 o  816.444   19.287  7729.32  360.989  7994.23  508.346  7459.84  512.712  825.439   26.900  796.490   28.124 28.94952 38.91756 
1 1 1   12  -20    6 o  246.977   7.8035  701.179   44.126  715.816   60.934  685.039   63.986  249.233   10.690  243.705   11.485 5.528351 15.69022 
1 1 1   12  -20    7 o  450.247   11.404  2334.45  117.616  2252.91  164.515  2419.70  168.215  441.243   16.292  457.364   16.069 -16.12152 22.88301 
1 1 1   12  -20    8 o  496.359   12.343  2837.31  140.447  2833.45  196.814  2841.32  200.480  494.583   17.386  495.180   17.689 -0.5967102 24.80262 
1 1 1   12  -20    9 o  544.130   18.827  3435.33  234.490  3435.33  234.490   0.0000   0.0000  544.130   18.827  ?   ?  0.000000 18.82679 
1 1 1   12  -20   10 o  213.950   9.9695  527.471   48.763  527.471   48.763   0.0000   0.0000  213.950   9.9695  ?   ?  0.000000 9.969506 
1 1 1   12  -20   11 o  275.001   11.343  871.940   71.358  871.940   71.358   0.0000   0.0000  275.001   11.343  ?   ?  0.000000 11.34330 
1 1 1   12  -20   12 o  300.642   11.971  1042.64   82.339  1042.64   82.339   0.0000   0.0000  300.642   11.971  ?   ?  0.000000 11.97085 
1 1 1   12  -20   13 o  414.772   10.709  1981.12  101.740  2055.87  142.637  1903.70  145.160  421.651   14.779  405.511   15.644 16.14032 21.52154 
1 1 1   12  -20   14 o  355.206   9.5178  1452.01   77.432  1426.29  108.321  1478.88  110.730  351.339   13.474  357.756   13.526 -6.416412 19.09174 
1 1 1   12  -20   15 o  278.395   11.728  894.587   74.681   0.0000   0.0000  894.587   74.681  ?   ?   278.395   11.728 0.000000 11.72799 
1 1 1   12  -20   16 o   74.687   8.6908   64.990   14.602   0.0000   0.0000   64.990   14.602  ?   ?    74.687   8.6908 0.000000 8.690806 
1 1 1   12  -20   17 o  106.480   8.7615  131.251   21.198   0.0000   0.0000  131.251   21.198  ?   ?   106.480   8.7615 0.000000 8.761517 
1 1 1   12  -20   18 o  354.657   9.5147  1448.58   77.288  1477.95  108.401  1418.22  110.225  357.448   13.252  350.014   13.764 7.433777 19.10645 
1 1 1   12  -20   19 o  268.502   7.9894  829.573   49.122  876.630   68.692  780.326   70.273  275.565   10.895  259.795   11.830 15.77045 16.08313 
1 1 1   12  -20   20 f   98.437   5.9754  111.676   13.421  104.020   18.529  120.124   19.465   94.697   8.6302  101.847   8.4118 -7.150009 12.05147 
1 1 1   12  -20   21 o  229.831   7.3653  607.885   38.756  644.120   54.218  570.026   55.421  236.192   10.036  222.013   10.923 14.17831 14.83338 
1 1 1   12  -20   22 o  182.355   6.6684  382.680   27.830  359.299   38.663  407.819   40.090  176.306   9.6021  187.907   9.3360 -11.60117 13.39258 
1 1 1   12  -20   23 o  235.644   10.467  642.219   56.403  642.219   56.403   0.0000   0.0000  235.644   10.467  ?   ?  0.000000 10.46731 
1 1 1   12  -20   24 o   99.225   8.3922  114.210   18.911  114.210   18.911   0.0000   0.0000   99.225   8.3922  ?   ?  0.000000 8.392159 
1 1 1   12  -20   25 o  341.453   13.133  1355.77  102.608  1355.77  102.608   0.0000   0.0000  341.453   13.133  ?   ?  0.000000 13.13291 
1 1 1   12  -20   26 f  209.866   7.0736  507.460   33.983  491.102   47.413  524.741   48.732  205.903   10.075  212.867   10.014 -6.964142 14.20568 
1 1 1   12  -20   27 o  232.024   7.3928  620.638   39.273  591.463   54.908  651.194   56.194  225.803   10.637  237.023   10.367 -11.22038 14.85344 
1 1 1   12  -20   28 f   78.505   6.5635   71.413   11.704   62.077   15.257   84.763   18.245   72.712   9.3710   85.122   9.5122 -12.41042 13.35279 
1 1 1   12  -20   29 f  247.712   11.197  713.618   63.417   0.0000   0.0000  713.618   63.417  ?   ?   247.712   11.197 0.000000 11.19651 
1 1 1   12  -20   30 o  160.906   9.5545  300.773   35.085   0.0000   0.0000  300.773   35.085  ?   ?   160.906   9.5545 0.000000 9.554512 
1 1 1   12  -20   31 o  207.254   7.1512  496.021   33.926  446.069   46.863  551.030   49.178  195.687   10.485  217.741   9.8778 -22.05359 14.40488 
1 1 1   12  -20   32 o  118.533   8.6439  163.485   23.327  163.485   23.327   0.0000   0.0000  118.533   8.6439  ?   ?  0.000000 8.643876 
1 1 1   12  -20   33 o  133.304   6.6320  205.558   20.203  210.391   27.754  200.109   29.466  134.341   9.0650  130.790   9.9013 3.551514 13.42420 
1 1 1   12  -20   34 o   76.041   7.6016   67.604   13.074   64.320   18.222   71.088   18.768   73.315   11.196   77.229   10.904 -3.913582 15.62865 
1 1 1   12  -20   35 o  109.159   6.7329  138.402   16.766  148.730   23.884  128.367   23.543  112.507   9.3444  104.287   9.9687 8.220146 13.66357 
1 1 1   12  -20   36 f  179.492   9.7544  379.297   39.986  379.297   39.986   0.0000   0.0000  179.492   9.7544  ?   ?  0.000000 9.754368 
1 1 1   12  -20   37 o  121.690   9.5455  175.518   26.416  175.518   26.416   0.0000   0.0000  121.690   9.5455  ?   ?  0.000000 9.545548 
1 1 1   12  -20   38 o   71.003   11.545   61.898   18.146   0.0000   0.0000   61.898   18.146  ?   ?    71.003   11.545 0.000000 11.54465 
1 1 1   12  -20   39 o   59.707   7.9037   42.629   10.553   42.110   13.936   43.327   16.156   58.344   10.818   58.597   12.414 -0.2531586 16.46601 
1 1 1   12  -20   40 f   22.639   9.4711   1.6358   8.2338  -1.2630   11.424   4.7693   11.878   24.507   10.715   28.347   11.568 -3.839628 15.76858 
1 1 1   12  -20   41 o   44.712   13.187   25.896   14.439   0.0000   0.0000   25.896   14.439  ?   ?    44.712   13.187 0.000000 13.18713 
1 1 1   12  -20   42 o   37.448   10.468   17.823   9.3334   21.283   12.894   14.015   13.527   40.612   12.568   35.151   12.864 5.461227 17.98494 
1 1 1   12  -20   43 o  117.690   7.0091  165.433   18.825  156.492   25.334  176.456   28.129  112.199   9.9526  118.725   10.441 -6.525932 14.42487 
1 1 1   12  -20   44 o   82.309   8.9333   83.868   16.586  104.179   25.456   68.884   21.864   88.512   12.927   70.925   13.945 17.58674 19.01482 
1 1 1   12  -20   45 o   51.952   11.882   36.208   13.843   46.681   22.386   29.724   17.614   55.747   16.414   45.723   14.760 10.02394 22.07440 
1 1 1   12  -20   46 o   39.879   11.281   21.519   10.773   5.0506   17.796   31.046   13.535   31.230   13.517   47.295   12.352 -16.06528 18.31068 
1 1 1   12  -20   47 o   24.952   11.897 -15.3901   18.873 -15.3901   18.873   0.0000   0.0000   24.952   11.897  ?   ?  0.000000 11.89683 
1 1 1   12  -19    0 o  229.667   11.269  608.426   59.148   0.0000   0.0000  608.426   59.148  ?   ?   229.667   11.269 0.000000 11.26860 
1 1 1   12  -19    1 f  273.986   12.178  865.931   76.298   0.0000   0.0000  865.931   76.298  ?   ?   273.986   12.178 0.000000 12.17793 
1 1 1   12  -19    2 o  116.098   9.6832  155.980   25.537   0.0000   0.0000  155.980   25.537  ?   ?   116.098   9.6832 0.000000 9.683189 
1 1 1   12  -19    3 o  229.373   7.6366  604.696   40.099  609.911   55.128  598.837   58.434  230.086   10.479  227.898   11.219 2.187973 15.35188 
1 1 1   12  -19    4 f  331.479   9.2821  1263.39   70.465  1304.12   97.859  1219.53  101.550  336.329   12.715  325.076   13.657 11.25375 18.65995 
1 1 1   12  -19    5 o  372.509   9.9652  1595.89   85.022  1573.75  118.464  1619.41  122.098  369.308   14.018  374.595   14.244 -5.286407 19.98511 
1 1 1   12  -19    6 o  692.920   16.455  5542.82  261.392  5504.75  367.658  5581.73  371.703  687.686   23.355  692.440   23.450 -4.753967 33.09640 
1 1 1   12  -19    7 o  602.666   14.543  4186.31  200.917  4184.14  282.289  4188.53  286.026  600.524   20.535  600.745   20.800 -0.2208252 29.22949 
1 1 1   12  -19    8 o  195.900   7.0119  441.014   31.439  455.605   43.233  424.639   45.801  198.907   9.5088  191.917   10.450 6.989929 14.12841 
1 1 1   12  -19    9 o  101.807   6.1215  119.349   14.221  132.889   19.319  103.337   21.009  107.295   7.9101   94.317   9.8624 12.97705 12.64262 
1 1 1   12  -19   10 o   60.883   6.3988   43.003   8.7976   44.301   11.881   41.427   13.090   61.506   8.6664   59.233   9.9951 2.272308 13.22910 
1 1 1   12  -19   11 o  111.815   8.2636  144.361   21.032  144.361   21.032   0.0000   0.0000  111.815   8.2636  ?   ?  0.000000 8.263607 
1 1 1   12  -19   12 o  298.006   11.902  1023.71   81.147  1023.71   81.147   0.0000   0.0000  298.006   11.902  ?   ?  0.000000 11.90214 
1 1 1   12  -19   13 o  544.401   13.256  3415.02  165.434  3364.61  232.606  3466.63  235.336  538.601   18.868  546.737   18.804 -8.135803 26.63843 
1 1 1   12  -19   14 o  560.401   19.495  3646.94  250.064   0.0000   0.0000  3646.94  250.064  ?   ?   560.401   19.495 0.000000 19.49462 
1 1 1   12  -19   15 o  234.366   7.4500  631.380   39.976  655.724   55.591  605.309   57.528  238.556   10.189  229.085   10.986 9.471085 14.98359 
1 1 1   12  -19   16 o  113.308   6.0178  147.760   15.575  153.493   21.472  141.392   22.627  115.298   8.1765  110.545   9.0068 4.753075 12.16464 
1 1 1   12  -19   17 o  335.162   13.104  1297.79  100.490   0.0000   0.0000  1297.79  100.490  ?   ?   335.162   13.104 0.000000 13.10411 
1 1 1   12  -19   18 o  280.596   11.717  908.958   75.202   0.0000   0.0000  908.958   75.202  ?   ?   280.596   11.717 0.000000 11.71671 
1 1 1   12  -19   19 o  304.824   8.6114  1069.23   60.115  1130.38   84.193  1005.64   85.863  312.902   11.758  294.921   12.730 17.98087 17.32936 
1 1 1   12  -19   20 o  275.233   8.0855  871.612   50.961  896.240   71.283  845.867   72.882  278.618   11.183  270.555   11.779 8.063385 16.24207 
1 1 1   12  -19   21 o  301.025   8.5004  1043.12   58.601  1003.92   82.077  1083.89   83.695  294.644   12.178  306.223   11.945 -11.57904 17.05828 
1 1 1   12  -19   22 o  273.079   8.0408  858.406   50.282  856.470   70.324  860.431   71.922  272.209   11.294  272.792   11.527 -0.5824585 16.13760 
1 1 1   12  -19   23 f   99.082   5.8843  113.148   13.305  116.557   18.411  109.422   19.250  100.331   8.0729   97.103   8.7412 3.227676 11.89880 
1 1 1   12  -19   24 o  295.247   8.4238  1004.46   56.957  1004.95   79.874  1003.96   81.243  294.562   11.853  294.361   12.065 0.2007446 16.91301 
1 1 1   12  -19   25 o  166.141   6.4608  317.776   24.560  318.388   34.202  317.125   35.291  165.958   9.0238  165.578   9.3352 0.3797760 12.98360 
1 1 1   12  -19   26 o   65.564   8.8044   50.430   12.899   50.430   12.899   0.0000   0.0000   65.564   8.8044  ?   ?  0.000000 8.804419 
1 1 1   12  -19   27 o  102.215   8.4337  121.250   19.586  121.250   19.586   0.0000   0.0000  102.215   8.4337  ?   ?  0.000000 8.433680 
1 1 1   12  -19   28 o  179.499   6.6977  371.267   27.512  385.083   38.356  356.627   39.484  182.392   9.2032  175.377   9.8606 7.014771 13.48818 
1 1 1   12  -19   29 o  209.516   7.1071  506.091   34.086  450.648   47.360  565.680   49.098  196.998   10.525  220.976   9.7158 -23.97861 14.32392 
1 1 1   12  -19   30 o  193.248   6.9117  430.667   30.570  407.280   42.393  456.004   44.126  187.317   9.9074  198.275   9.7377 -10.95779 13.89167 
1 1 1   12  -19   31 o  119.142   9.2787  165.227   25.143   0.0000   0.0000  165.227   25.143  ?   ?   119.142   9.2787 0.000000 9.278749 
1 1 1   12  -19   32 o  307.195   8.7042  1092.71   61.236  1009.80   85.601  1179.61   87.636  293.602   12.748  317.728   12.054 -24.12552 17.54450 
1 1 1   12  -19   33 o  107.743   6.4278  134.274   15.804  118.186   20.969  155.430   24.046  100.562   9.1978  115.442   9.1612 -14.88018 12.98184 
1 1 1   12  -19   34 o  146.031   6.7248  246.696   22.452  276.565   31.812  217.053   31.692  154.081   9.0460  136.119   10.231 17.96207 13.65669 
1 1 1   12  -19   35 o   98.518   9.8319  114.295   21.909  114.295   21.909   0.0000   0.0000   98.518   9.8319  ?   ?  0.000000 9.831886 
1 1 1   12  -19   36 o  247.627   7.8736  713.242   44.640  704.173   62.112  722.931   64.200  244.287   11.120  247.378   11.351 -3.090637 15.89037 
1 1 1   12  -19   37 o  152.318   6.8089  269.788   23.715  288.398   33.400  250.867   33.679  156.518   9.3513  145.596   10.154 10.92168 13.80396 
1 1 1   12  -19   38 o  132.536   9.5363  208.309   28.781  208.309   28.781   0.0000   0.0000  132.536   9.5363  ?   ?  0.000000 9.536312 
1 1 1   12  -19   39 o   70.327   7.3304   58.452   11.645   51.540   16.651   65.068   16.292   64.523   11.687   73.368   9.9422 -8.844574 15.34390 
1 1 1   12  -19   40 o   60.864   7.5100   44.153   10.257   48.362   14.103   39.428   14.944   62.818   10.138   55.904   12.018 6.914333 15.72315 
1 1 1   12  -19   41 o   94.231   7.1791  105.117   15.392  105.717   20.654  104.369   23.081   93.247   9.8090   91.876   11.189 1.371674 14.87986 
1 1 1   12  -19   42 o  131.269   10.455  211.973   31.201   0.0000   0.0000  211.973   31.201  ?   ?   131.269   10.455 0.000000 10.45473 
1 1 1   12  -19   43 o   55.403   12.687   40.518   15.765   0.0000   0.0000   40.518   15.765  ?   ?    55.403   12.687 0.000000 12.68656 
1 1 1   12  -19   44 o   40.026   12.533   21.096   12.781   20.729   21.462   21.297   15.910   41.322   15.965   40.441   14.042 0.8811378 21.26138 
1 1 1   12  -19   45 o   33.307   11.795   13.469   11.263   24.600   21.146   9.0603   13.308   42.895   16.014   31.177   12.412 11.71804 20.26101 
1 1 1   12  -19   46 o   23.685   10.377  -0.1536   10.760   14.053   16.153 -11.4848   14.426   35.203   13.780   22.753   10.715 12.45074 17.45539 
1 1 1   12  -19   47 o   20.067   9.3737  -7.5983   10.664 -14.2768   18.927  -4.4916   12.909   25.422   12.062   23.537   10.748 1.885300 16.15576 
1 1 1   12  -19   48 o   50.053   16.394   41.075   21.687   41.075   21.687   0.0000   0.0000   50.053   16.394  ?   ?  0.000000 16.39407 
1 1 1   12  -18    0 o  471.933   11.965  2564.31  129.337  2503.72  181.007  2627.51  184.876  465.263   16.999  476.655   16.946 -11.39117 24.00291 
1 1 1   12  -18    1 o  371.646   14.515  1594.09  123.428   0.0000   0.0000  1594.09  123.428  ?   ?   371.646   14.515 0.000000 14.51514 
1 1 1   12  -18    2 o  301.158   12.725  1045.54   87.651   0.0000   0.0000  1045.54   87.651  ?   ?   301.158   12.725 0.000000 12.72461 
1 1 1   12  -18    3 o  551.703   19.436  3524.14  245.428   0.0000   0.0000  3524.14  245.428  ?   ?   551.703   19.436 0.000000 19.43566 
1 1 1   12  -18    4 o  437.564   11.315  2202.46  113.408  2325.41  158.613  2073.86  162.213  448.937   15.435  423.682   16.734 25.25500 22.76539 
1 1 1   12  -18    5 o  434.261   11.192  2169.06  111.328  2221.83  155.736  2113.90  159.204  438.826   15.505  427.880   16.260 10.94580 22.46792 
1 1 1   12  -18    6 o  188.567   6.9512  408.556   29.997  383.478   41.286  436.600   43.659  182.445   9.9083  194.716   9.8124 -12.27046 13.94482 
1 1 1   12  -18    7 o  532.809   13.065  3266.10  159.585  3212.58  223.853  3321.42  227.568  527.111   18.554  535.977   18.549 -8.866028 26.23583 
1 1 1   12  -18    8 o  303.578   8.6674  1058.95   60.258  1033.57   83.731  1086.22   86.786  299.550   12.219  307.080   12.353 -7.529724 17.37545 
1 1 1   12  -18    9 o  240.942   7.6436  666.950   42.166  676.408   58.346  656.612   61.005  242.399   10.525  238.752   11.177 3.646729 15.35249 
1 1 1   12  -18   10 o  311.973   12.287  1121.12   87.703  1121.12   87.703   0.0000   0.0000  311.973   12.287  ?   ?  0.000000 12.28713 
1 1 1   12  -18   11 o  613.853   14.708  4340.98  206.978  4285.55  291.191  4397.59  294.256  608.010   20.923  615.933   20.870 -7.922668 29.55181 
1 1 1   12  -18   12 o  231.314   10.328  616.104   54.631  616.104   54.631   0.0000   0.0000  231.314   10.328  ?   ?  0.000000 10.32841 
1 1 1   12  -18   14 o  347.685   9.3872  1389.90   74.752  1406.19  104.578  1372.87  106.891  349.213   13.086  344.973   13.543 4.240265 18.83227 
1 1 1   12  -18   15 o  466.176   11.706  2502.27  124.997  2583.59  175.607  2418.75  177.960  472.719   16.229  457.176   17.010 15.54230 23.50967 
1 1 1   12  -18   16 o  149.760   6.2612  257.831   21.448  258.300   29.679  257.318   31.031  149.695   8.6859  149.367   9.1057 0.3273163 12.58404 
1 1 1   12  -18   17 o  236.113   7.4334  640.791   40.185  631.282   55.994  650.890   57.704  234.033   10.463  237.628   10.620 -3.594406 14.90829 
1 1 1   12  -18   18 o  280.288   8.1620  903.343   52.389  920.562   73.220  885.283   74.989  282.538   11.328  276.985   11.837 5.552979 16.38385 
1 1 1   12  -18   19 o  249.753   10.986  719.596   62.745   0.0000   0.0000  719.596   62.745  ?   ?   249.753   10.986 0.000000 10.98578 
1 1 1   12  -18   20 o  251.945   11.032  732.559   63.560   0.0000   0.0000  732.559   63.560  ?   ?   251.945   11.032 0.000000 11.03155 
1 1 1   12  -18   21 o  127.282   6.1067  186.423   17.767  199.128   24.606  172.585   25.680  131.357   8.2123  122.134   9.2404 9.223442 12.36230 
1 1 1   12  -18   22 o  495.843   12.321  2838.30  140.049  3015.38  197.197  2658.09  198.932  509.208   16.916  477.508   18.206 31.69965 24.85229 
1 1 1   12  -18   23 o  219.751   7.1837  555.564   36.141  571.775   50.466  538.496   51.781  222.571   9.9156  215.893   10.494 6.678345 14.43752 
1 1 1   12  -18   24 o   47.897   6.5599   26.848   7.0139   24.891   9.9605   28.774   9.8783   45.611   9.8171   49.217   9.0901 -3.606010 13.37926 
1 1 1   12  -18   25 o   54.033   6.3227   34.003   7.6839   24.459   10.833   43.667   10.901   45.139   10.643   61.091   7.9739 -15.95140 13.29870 
1 1 1   12  -18   26 o   50.663   6.7123   30.022   7.6042   37.871   10.469   21.258   11.063   56.759   8.2908   42.153   11.242 14.60588 13.96877 
1 1 1   12  -18   27 o  126.459   8.5470  185.130   24.632  185.130   24.632   0.0000   0.0000  126.459   8.5470  ?   ?  0.000000 8.546975 
1 1 1   12  -18   28 o  167.827   9.1560  325.985   35.093  325.985   35.093   0.0000   0.0000  167.827   9.1560  ?   ?  0.000000 9.155991 
1 1 1   12  -18   29 o  108.495   6.0238  135.766   14.924  149.177   20.860  121.707   21.359  113.476   8.0717  102.260   9.2096 11.21622 12.24620 
1 1 1   12  -18   30 o  245.066   7.6575  692.838   42.967  630.658   59.705  759.636   61.883  232.936   11.214  255.887   10.572 -22.95157 15.41156 
1 1 1   12  -18   31 o  219.461   7.2598  555.636   36.474  490.909   50.658  625.314   52.559  205.453   10.793  232.201   9.8965 -26.74754 14.64368 
1 1 1   12  -18   32 o   13.369   6.5853 -15.3316   7.1573   0.0000   0.0000 -15.3316   7.1573  ?   ?    13.369   6.5853 0.000000 6.585262 
1 1 1   12  -18   33 o  141.617   9.6721  233.638   31.212   0.0000   0.0000  233.638   31.212  ?   ?   141.617   9.6721 0.000000 9.672058 
1 1 1   12  -18   34 o  169.096   9.2819  332.655   35.843  332.655   35.843   0.0000   0.0000  169.096   9.2819  ?   ?  0.000000 9.281927 
1 1 1   12  -18   35 o   92.947   7.0846  100.409   14.982  117.612   21.097   82.908   21.280  100.172   9.2930   83.430   11.426 16.74147 14.72788 
1 1 1   12  -18   36 o   46.002   8.8763   25.430   9.0216   17.300   12.738   33.613   12.779   38.743   12.556   52.613   10.952 -13.87013 16.66085 
1 1 1   12  -18   37 o   71.580   11.353   61.857   18.009   0.0000   0.0000   61.857   18.009  ?   ?    71.580   11.353 0.000000 11.35305 
1 1 1   12  -18   38 o   53.588   9.0847   34.566   10.762   27.384   14.975   42.238   15.478   47.001   13.302   58.540   11.938 -11.53935 17.87361 
1 1 1   12  -18   39 o   64.393   11.597   51.051   16.490   51.051   16.490   0.0000   0.0000   64.393   11.597  ?   ?  0.000000 11.59709 
1 1 1   12  -18   40 o   42.752   9.5464   22.533   9.1193   34.549   13.685   12.935   12.231   52.511   11.671   34.468   12.283 18.04350 16.94316 
1 1 1   12  -18   41 o  107.266   6.8094  135.361   16.658  127.298   23.010  144.240   24.146  102.554   9.9108  109.313   9.7375 -6.758469 13.89398 
1 1 1   12  -18   42 o   84.295   7.1395   84.330   13.667   81.780   17.725   88.069   21.463   81.882   9.6264   84.013   11.441 -2.130692 14.95215 
1 1 1   12  -18   43 o   66.257   13.053   57.398   19.120   0.0000   0.0000   57.398   19.120  ?   ?    66.257   13.053 0.000000 13.05266 
1 1 1   12  -18   44 o   44.458   11.938   26.028   12.423   31.747   19.356   22.022   16.199   47.885   15.474   41.197   14.175 6.688671 20.98502 
1 1 1   12  -18   45 o   97.546   7.7987  115.424   17.294  112.082   27.005  117.748   22.518   91.652   13.236   96.585   10.330 -4.932877 16.78987 
1 1 1   12  -18   46 o  101.320   7.6612  124.799   17.663  124.384   25.039  125.209   24.920   97.932   11.364   98.366   11.253 -0.4337387 15.99297 
1 1 1   12  -18   47 o   64.087   10.558   53.726   14.971   91.135   23.093   26.604   19.663   81.664   12.752   42.898   15.538 38.76585 20.10075 
1 1 1   12  -18   48 o   55.103   11.239   41.231   13.715   28.116   22.025   49.538   17.529   42.943   16.276   58.731   13.326 -15.78864 21.03545 
1 1 1   12  -18   49 o   30.835   13.121   7.4784   16.242   7.4784   16.242   0.0000   0.0000   30.835   13.121  ?   ?  0.000000 13.12062 
1 1 1   12  -17    0 o  459.508   11.773  2429.45  123.917  2472.43  173.538  2384.73  177.004  462.739   16.385  454.315   17.025 8.423248 23.62897 
1 1 1   12  -17    1 o  320.737   9.1463  1182.22   67.182  1177.27   93.431  1187.52   96.671  319.669   12.775  321.010   13.164 -1.340607 18.34411 
1 1 1   12  -17    2 o  447.157   16.482  2307.68  168.669   0.0000   0.0000  2307.68  168.669  ?   ?   447.157   16.482 0.000000 16.48242 
1 1 1   12  -17    3 o  646.516   22.213  4842.70  328.728   0.0000   0.0000  4842.70  328.728  ?   ?   646.516   22.213 0.000000 22.21281 
1 1 1   12  -17    4 o  190.614   10.309  418.509   44.880   0.0000   0.0000  418.509   44.880  ?   ?   190.614   10.309 0.000000 10.30896 
1 1 1   12  -17    5 o  159.718   6.7267  293.161   24.574  317.656   33.902  266.041   35.672  166.113   8.9357  151.854   10.308 14.25854 13.64211 
1 1 1   12  -17    6 o  986.757   22.855 11265.61  517.006 11299.97  729.323 11230.90  733.004  983.145   32.404  979.972   32.674 3.172852 46.01735 
1 1 1   12  -17    7 o  337.397   9.3250  1307.84   72.057  1335.78  100.356  1278.12  103.524  340.631   12.875  333.103   13.586 7.527710 18.71707 
1 1 1   12  -17    8 o  235.891   7.5980  639.130   41.034  656.148   56.770  620.510   59.380  238.802   10.395  232.142   11.191 6.660553 15.27396 
1 1 1   12  -17    9 o  671.522   22.613  5222.51  347.609  5222.51  347.609   0.0000   0.0000  671.522   22.613  ?   ?  0.000000 22.61265 
1 1 1   12  -17   10 o  105.342   6.1240  127.714   14.725  115.360   20.052  142.172   21.693   99.859   8.8511  110.964   8.5949 -11.10517 12.33752 
1 1 1   12  -17   11 o  115.428   6.1412  153.261   16.192  134.693   22.075  174.883   23.822  107.945   9.0027  123.144   8.4903 -15.19913 12.37475 
1 1 1   12  -17   12 o  152.930   9.3723  269.551   32.700   0.0000   0.0000  269.551   32.700  ?   ?   152.930   9.3723 0.000000 9.372278 
1 1 1   12  -17   13 o  467.873   16.513  2526.69  176.831  2526.69  176.831   0.0000   0.0000  467.873   16.513  ?   ?  0.000000 16.51254 
1 1 1   12  -17   14 o  319.169   12.416  1173.46   90.671  1173.46   90.671   0.0000   0.0000  319.169   12.416  ?   ?  0.000000 12.41588 
1 1 1   12  -17   15 o  136.357   8.5986  214.343   26.742  214.343   26.742   0.0000   0.0000  136.357   8.5986  ?   ?  0.000000 8.598636 
1 1 1   12  -17   16 o  281.958   8.1996  913.605   52.944  924.376   73.944  902.274   75.839  283.276   11.410  279.809   11.850 3.467529 16.45024 
1 1 1   12  -17   17 o   81.234   5.8439   76.101   10.810   74.204   14.854   78.238   15.762   79.965   8.2199   82.099   8.4974 -2.133820 11.82254 
1 1 1   12  -17   18 o  250.313   7.6592  720.137   43.899  722.826   61.241  717.295   62.959  250.459   10.691  249.454   11.037 1.004944 15.36571 
1 1 1   12  -17   19 o  338.835   9.1976  1320.61   71.378  1341.71  100.031  1298.73  101.881  340.971   12.820  335.374   13.278 5.596649 18.45681 
1 1 1   12  -17   20 o  272.977   11.533  859.722   72.007   0.0000   0.0000  859.722   72.007  ?   ?   272.977   11.533 0.000000 11.53262 
1 1 1   12  -17   21 o  304.097   12.287  1067.97   85.476   0.0000   0.0000  1067.97   85.476  ?   ?   304.097   12.287 0.000000 12.28652 
1 1 1   12  -17   22 o  275.334   8.0654  872.096   50.853  877.571   71.182  866.389   72.676  275.721   11.285  273.901   11.601 1.819885 16.18446 
1 1 1   12  -17   23 o  372.121   9.8284  1595.41   83.769  1610.21  117.591  1580.16  119.363  372.924   13.779  369.329   14.124 3.595032 19.73162 
1 1 1   12  -17   24 o  254.172   7.7348  743.411   45.016  751.608   62.938  734.825   64.412  255.101   10.787  252.163   11.170 2.938538 15.52827 
1 1 1   12  -17   25 o  238.126   7.4859  652.628   40.814  671.876   57.087  632.501   58.375  241.169   10.350  233.879   10.918 7.289993 15.04372 
1 1 1   12  -17   26 o  296.770   8.4667  1014.83   57.543  1052.06   80.622  976.157   82.155  301.460   11.688  290.189   12.378 11.27094 17.02440 
1 1 1   12  -17   27 o  255.934   7.7715  754.594   45.544  750.624   63.714  758.741   65.126  254.633   10.940  255.965   11.125 -1.332352 15.60350 
1 1 1   12  -17   28 o  256.215   10.953  760.589   64.182  760.589   64.182   0.0000   0.0000  256.215   10.953  ?   ?  0.000000 10.95252 
1 1 1   12  -17   29 o  215.740   10.064  539.056   49.639  539.056   49.639   0.0000   0.0000  215.740   10.064  ?   ?  0.000000 10.06445 
1 1 1   12  -17   30 o   48.692   6.9973   27.845   7.5866   44.043   10.390   9.3444   11.104   61.379   7.5424   31.726   11.648 29.65330 13.87662 
1 1 1   12  -17   31 o  260.910   7.8766  785.582   47.058  769.319   65.791  802.618   67.336  257.313   11.180  262.826   11.201 -5.512756 15.82608 
1 1 1   12  -17   32 o  259.966   7.8725  780.362   46.863  696.689   65.253  869.483   67.344  244.537   11.674  273.567   10.759 -29.02982 15.87576 
1 1 1   12  -17   33 o  226.428   10.816  596.968   55.982   0.0000   0.0000  596.968   55.982  ?   ?   226.428   10.816 0.000000 10.81620 
1 1 1   12  -17   34 o  344.315   13.657  1393.71  107.586   0.0000   0.0000  1393.71  107.586  ?   ?   344.315   13.657 0.000000 13.65722 
1 1 1   12  -17   35 o   68.423   6.6971   54.523   10.371   54.584   13.058   54.419   17.065   68.127   8.5489   67.373   11.459 0.7538147 14.29669 
1 1 1   12  -17   36 o   90.218   9.5699   95.781   19.491   0.0000   0.0000   95.781   19.491  ?   ?    90.218   9.5699 0.000000 9.569911 
1 1 1   12  -17   37 o   32.158   10.289   11.888   8.5724   11.294   11.314   12.688   13.136   33.146   11.813   35.323   12.713 -2.176910 17.35400 
1 1 1   12  -17   38 f   63.221   7.7254   47.166   10.964   42.255   14.707   53.313   16.451   58.855   11.311   66.316   11.221 -7.461174 15.93277 
1 1 1   12  -17   39 o  229.687   7.6441  616.444   40.193  603.063   55.763  630.912   57.986  225.026   10.842  230.024   11.029 -4.998108 15.46515 
1 1 1   12  -17   40 o   30.532   11.892   7.5920   11.982   7.5920   11.982   0.0000   0.0000   30.532   11.892  ?   ?  0.000000 11.89211 
1 1 1   12  -17   41 o  122.960   6.7458  177.295   18.942  169.361   26.207  185.974   27.410  118.747   9.7118  124.484   9.6811 -5.737061 13.71284 
1 1 1   12  -17   42 o   56.956   11.092   40.681   13.962   40.681   13.962   0.0000   0.0000   56.956   11.092  ?   ?  0.000000 11.09230 
1 1 1   12  -17   43 o   37.875   10.362   18.101   9.2551   10.550   11.575   31.487   15.411   31.846   11.856   48.939   13.363 -17.09335 17.86460 
1 1 1   12  -17   44 f   35.473   13.441   13.637   15.019   0.0000   0.0000   13.637   15.019  ?   ?    35.473   13.441 0.000000 13.44137 
1 1 1   12  -17   45 o   51.246   10.956   34.041   12.481   39.169   22.087   31.635   15.128   52.052   16.500   48.285   13.262 3.766991 21.16891 
1 1 1   12  -17   46 o   26.069   10.771   4.1514   10.460  -0.8831   15.903   7.9907   13.887   28.043   12.436   30.913   12.549 -2.870495 17.66699 
1 1 1   12  -17   47 o   42.227   12.367   24.369   12.737   29.540   20.966   21.345   16.034   45.095   16.080   39.776   14.075 5.318985 21.37007 
1 1 1   12  -17   48 o   77.559   8.5983   75.653   15.031   68.256   23.976   80.443   19.294   66.889   15.875   77.803   11.134 -10.91329 19.39075 
1 1 1   12  -17   49 o   64.116   9.9717   53.985   14.180   74.306   23.068   41.642   17.978   70.494   14.749   52.398   14.484 18.09587 20.67154 
1 1 1   12  -16    0 o  250.719   8.0224  722.131   46.050  700.269   63.779  745.940   66.559  246.614   11.312  254.533   11.436 -7.919006 16.08512 
1 1 1   12  -16    1 o  357.027   9.7809  1464.65   79.978  1431.83  111.606  1499.29  114.668  352.568   13.835  360.784   13.890 -8.215393 19.60498 
1 1 1   12  -16    2 o  520.290   12.957  3111.56  154.548  3214.16  216.910  3005.78  220.257  527.818   17.953  510.228   18.863 17.59033 26.04070 
1 1 1   12  -16    3 o  398.523   10.515  1824.90   95.979  1797.85  134.223  1853.20  137.299  395.077   14.846  401.106   14.958 -6.028961 21.07501 
1 1 1   12  -16    4 o  547.746   19.239  3462.47  241.200   0.0000   0.0000  3462.47  241.200  ?   ?   547.746   19.239 0.000000 19.23863 
1 1 1   12  -16    5 o  383.716   14.659  1695.44  128.709   0.0000   0.0000  1695.44  128.709  ?   ?   383.716   14.659 0.000000 14.65880 
1 1 1   12  -16    6 o  351.666   13.791  1423.56  110.962   0.0000   0.0000  1423.56  110.962  ?   ?   351.666   13.791 0.000000 13.79081 
1 1 1   12  -16    7 o   84.418   6.2182   82.172   11.949   67.324   16.198   99.899   17.699   76.002   9.5041   92.933   8.3983 -16.93097 12.68308 
1 1 1   12  -16    8 o  100.471   8.4907  116.648   19.373  116.648   19.373   0.0000   0.0000  100.471   8.4907  ?   ?  0.000000 8.490677 
1 1 1   12  -16    9 o  489.412   12.205  2751.41  136.934  2813.16  192.160  2687.70  195.184  494.087   16.991  482.827   17.664 11.26071 24.50903 
1 1 1   12  -16   10 o  323.974   9.0395  1205.46   67.070  1245.92   93.574  1162.72   96.184  329.082   12.426  317.809   13.231 11.27307 18.15107 
1 1 1   12  -16   11 o  221.272   10.617  563.473   53.696   0.0000   0.0000  563.473   53.696  ?   ?   221.272   10.617 0.000000 10.61656 
1 1 1   12  -16   12 o  526.933   12.883  3191.18  155.617  3128.82  218.733  3255.10  221.442  520.720   18.352  531.163   18.213 -10.44342 25.85563 
1 1 1   12  -16   13 o  260.524   7.8722  779.519   46.962  771.479   65.429  788.062   67.446  258.927   11.048  261.679   11.270 -2.752655 15.78184 
1 1 1   12  -16   14 o  685.186   16.195  5407.51  254.378  5366.86  358.458  5448.75  361.047  680.550   23.009  685.731   23.000 -5.181519 32.53343 
1 1 1   12  -16   15 o  293.067   11.760  988.776   78.848  988.776   78.848   0.0000   0.0000  293.067   11.760  ?   ?  0.000000 11.76002 
1 1 1   12  -16   16 o  173.024   9.1391  344.726   36.122  344.726   36.122   0.0000   0.0000  173.024   9.1391  ?   ?  0.000000 9.139110 
1 1 1   12  -16   17 o   44.762   9.7374   23.912   9.7071   23.912   9.7071   0.0000   0.0000   44.762   9.7374  ?   ?  0.000000 9.737404 
1 1 1   12  -16   18 o  129.030   6.0949  191.441   17.977  169.649   24.807  215.545   26.089  121.199   8.9924  136.752   8.3621 -15.55250 12.27953 
1 1 1   12  -16   19 o  682.171   16.168  5374.25  252.835  5420.94  356.509  5326.99  358.627  682.234   22.827  676.127   23.172 6.107178 32.52695 
1 1 1   12  -16   20 o  279.058   8.1341  895.231   51.981  925.474   72.623  863.461   74.434  283.368   11.202  273.597   11.896 9.771362 16.33982 
1 1 1   12  -16   21 o  454.299   16.335  2390.65  169.849   0.0000   0.0000  2390.65  169.849  ?   ?   454.299   16.335 0.000000 16.33536 
1 1 1   12  -16   22 o  176.684   9.5386  360.102   38.492   0.0000   0.0000  360.102   38.492  ?   ?   176.684   9.5386 0.000000 9.538571 
1 1 1   12  -16   23 o   27.156   7.5243   8.7234   4.8456   14.845   6.6597   1.8374   7.0635   35.233   8.3700   21.764   8.9061 13.46862 12.22198 
1 1 1   12  -16   24 o  324.341   8.9478  1211.14   66.466  1242.49   93.192  1178.68   94.823  327.849   12.422  319.182   12.986 8.667511 17.97086 
1 1 1   12  -16   25 o  238.469   7.4841  654.297   40.863  680.794   57.015  626.311   58.595  242.855   10.264  232.791   11.011 10.06348 15.05312 
1 1 1   12  -16   26 o  124.035   6.0840  177.132   17.247  173.791   23.932  180.742   24.876  122.587   8.5701  125.005   8.7358 -2.417809 12.23768 
1 1 1   12  -16   27 o   33.248   7.2753   13.207   5.3907   7.4865   7.3721   19.781   7.9026   27.187   9.5502   40.674   8.7361 -13.48704 12.94316 
1 1 1   12  -16   28 o  319.458   8.8959  1177.09   65.085  1241.62   91.301  1110.40   92.807  327.220   12.193  309.135   13.126 18.08505 17.91487 
1 1 1   12  -16   29 o  510.029   18.037  3059.32  210.556  3059.32  210.556   0.0000   0.0000  510.029   18.037  ?   ?  0.000000 18.03673 
1 1 1   12  -16   30 o  482.320   17.226  2735.59  190.160  2735.59  190.160   0.0000   0.0000  482.320   17.226  ?   ?  0.000000 17.22594 
1 1 1   12  -16   31 o  207.947   7.0690  498.450   33.649  509.554   46.996  486.770   48.201  209.714   9.8026  204.848   10.297 4.866150 14.21702 
1 1 1   12  -16   32 o  335.493   13.252  1314.11  101.719   0.0000   0.0000  1314.11  101.719  ?   ?   335.493   13.252 0.000000 13.25178 
1 1 1   12  -16   33 o  186.509   9.5222  403.630   40.579  403.630   40.579   0.0000   0.0000  186.509   9.5222  ?   ?  0.000000 9.522249 
1 1 1   12  -16   34 o  307.438   12.677  1106.27   89.154   0.0000   0.0000  1106.27   89.154  ?   ?   307.438   12.677 0.000000 12.67701 
1 1 1   12  -16   35 o  107.898   9.7809  136.208   23.930   0.0000   0.0000  136.208   23.930  ?   ?   107.898   9.7809 0.000000 9.780862 
1 1 1   12  -16   36 o  121.414   6.3115  170.479   17.507  158.821   23.811  184.197   25.829  116.643   8.9736  125.652   9.0269 -9.009300 12.72831 
1 1 1   12  -16   37 o   78.303   6.9491   71.450   12.345   72.029   16.409   70.694   18.737   78.112   9.3493   76.972   10.925 1.139366 14.37952 
1 1 1   12  -16   38 o   21.402   9.1984  -0.4256   8.1292  -4.5252   11.692   3.4113   11.311   23.618   10.556   27.483   11.261 -3.865799 15.43514 
1 1 1   12  -16   39 o   48.153   10.216   28.323   10.928   39.259   14.328   13.118   16.895   56.564   11.443   37.608   14.255 18.95544 18.27971 
1 1 1   12  -16   40 o   30.857   10.574   10.531   9.0119   14.138   12.579   6.7282   12.917   35.758   12.481   30.779   12.237 4.979216 17.47917 
1 1 1   12  -16   41 o  109.310   9.2314  142.583   22.917  142.583   22.917   0.0000   0.0000  109.310   9.2314  ?   ?  0.000000 9.231421 
1 1 1   12  -16   42 o   25.275   10.451   2.8607   9.8580   2.8607   9.8580   0.0000   0.0000   25.275   10.451  ?   ?  0.000000 10.45055 
1 1 1   12  -16   43 o   78.706   7.3793   73.742   13.159   62.349   17.114   90.221   20.582   70.786   10.895   85.468   10.742 -14.68241 15.29996 
1 1 1   12  -16   44 o   67.448   7.7224   54.816   11.725   68.444   15.065   33.875   18.675   74.865   8.9554   49.988   15.060 24.87664 17.52111 
1 1 1   12  -16   45 o   25.881   10.926   2.5590   11.115   0.0000   0.0000   2.5590   11.115  ?   ?    25.881   10.926 0.000000 10.92636 
1 1 1   12  -16   46 f   46.086   11.670   28.155   12.340  -0.0002   20.945   43.125   15.273   31.983   14.223   57.059   12.054 -25.07616 18.64380 
1 1 1   12  -16   47 o   65.642   9.4933   54.411   13.871   63.158   20.124   46.493   19.146   67.927   13.400   57.152   14.571 10.77535 19.79555 
1 1 1   12  -16   48 o   32.966   12.305   13.100   12.485   35.479   20.280  -0.5561   15.843   48.255   15.856   27.645   12.327 20.61062 20.08385 
1 1 1   12  -16   49 o   20.066   9.3748  -7.4463   10.672  -1.8225   18.411 -10.2921   13.097   28.590   12.970   21.558   10.170 7.032661 16.48164 
1 1 1   12  -16   50 o   33.373   12.455   14.260   12.789   36.532   20.470   0.0004   16.379   47.683   15.939   27.780   12.450 19.90302 20.22507 
1 1 1   12  -15    0 o  226.714   7.7258  590.380   40.094  611.091   55.774  568.231   57.678  230.454   10.586  222.141   11.364 8.313660 15.53032 
1 1 1   12  -15    1 o  621.625   15.068  4443.67  214.721  4656.02  302.295  4227.43  305.048  635.038   20.793  604.799   22.039 30.23846 30.29936 
1 1 1   12  -15    2 o  180.902   7.0436  375.924   29.155  381.342   40.323  369.989   42.204  182.027   9.6980  179.241   10.315 2.786636 14.15776 
1 1 1   12  -15    3 o  685.655   16.412  5406.97  257.972  5715.03  363.223  5093.42  366.453  703.505   22.551  663.745   24.124 39.75983 33.02269 
1 1 1   12  -15    4 o  773.942   18.199  6893.14  322.890  6960.67  455.021  6824.64  458.267  775.798   25.620  768.053   26.065 7.745422 36.54819 
1 1 1   12  -15    5 o  277.078   12.022  883.115   76.179   0.0000   0.0000  883.115   76.179  ?   ?   277.078   12.022 0.000000 12.02176 
1 1 1   12  -15    6 o  884.223   29.331  9059.67  593.728   0.0000   0.0000  9059.67  593.728  ?   ?   884.223   29.331 0.000000 29.33107 
1 1 1   12  -15    8 o  421.517   10.878  2040.67  105.026  2035.68  147.099  2045.85  150.004  420.590   15.282  421.612   15.547 -1.021637 21.79972 
1 1 1   12  -15    9 o  409.384   10.580  1924.78   99.214  1815.85  138.917  2038.19  141.744  397.192   15.285  420.903   14.713 -23.71069 21.21552 
1 1 1   12  -15   10 o  174.666   9.8225  351.197   39.172   0.0000   0.0000  351.197   39.172  ?   ?   174.666   9.8225 0.000000 9.822538 
1 1 1   12  -15   11 o  617.565   14.784  4383.36  209.302  4370.80  294.555  4396.17  297.463  615.501   20.906  617.259   21.052 -1.757813 29.66920 
1 1 1   12  -15   12 o  305.748   8.6707  1073.42   60.713  1065.58   84.658  1081.72   87.116  304.367   12.158  306.644   12.418 -2.277130 17.37882 
1 1 1   12  -15   13 o  651.997   15.510  4888.89  231.822  4942.61  326.578  4834.32  329.129  654.151   21.808  646.840   22.229 7.310608 31.14020 
1 1 1   12  -15   14 o  386.761   10.125  1718.38   89.694  1719.59  125.710  1717.13  128.015  386.482   14.213  386.172   14.486 0.3101807 20.29419 
1 1 1   12  -15   15 o  598.568   14.349  4120.63  196.899  4076.00  277.239  4166.07  279.692  593.954   20.391  600.498   20.347 -6.544617 28.80630 
1 1 1   12  -15   16 o  182.107   9.3116  381.707   38.744  381.707   38.744   0.0000   0.0000  182.107   9.3116  ?   ?  0.000000 9.311568 
1 1 1   12  -15   17 f   38.623   9.3436   17.817   8.1821   17.817   8.1821   0.0000   0.0000   38.623   9.3436  ?   ?  0.000000 9.343606 
1 1 1   12  -15   18 o  688.373   16.279  5463.51  256.895  5517.07  362.242  5409.32  364.376  689.377   22.954  682.464   23.324 6.912598 32.72446 
1 1 1   12  -15   19 o  271.284   7.9843  845.626   49.601  818.566   69.267  874.104   71.060  266.569   11.361  275.489   11.276 -8.920471 16.00661 
1 1 1   12  -15   20 o  256.314   7.7295  754.958   45.365  718.150   63.287  793.860   65.063  249.639   11.086  262.524   10.834 -12.88411 15.50118 
1 1 1   12  -15   21 o  285.617   8.2563  937.795   54.002  986.065   75.524  887.299   77.246  292.516   11.284  277.331   12.180 15.18497 16.60335 
1 1 1   12  -15   22 o  322.583   12.745  1201.22   94.064   0.0000   0.0000  1201.22   94.064  ?   ?   322.583   12.745 0.000000 12.74500 
1 1 1   12  -15   23 o  309.139   12.410  1103.56   87.772   0.0000   0.0000  1103.56   87.772  ?   ?   309.139   12.410 0.000000 12.41042 
1 1 1   12  -15   24 o   19.372   7.5001   2.7128   4.7440  -5.7431   6.4295   12.818   7.0286   15.871   7.3680   32.881   9.0433 -17.01008 11.66482 
1 1 1   12  -15   25 o  257.033   7.7855  760.068   45.822  791.250   64.035  727.345   65.597  261.835   10.691  250.894   11.435 10.94048 15.65419 
1 1 1   12  -15   26 o  340.541   9.2245  1335.94   71.946  1301.64  100.848  1371.50  102.671  335.271   13.147  344.192   13.036 -8.921234 18.51392 
1 1 1   12  -15   27 o  318.919   8.8631  1171.92   64.736  1213.57   90.798  1128.85   92.322  323.779   12.255  312.080   12.933 11.69821 17.81669 
1 1 1   12  -15   28 o   96.914   5.9375  108.302   13.128  114.050   18.333  102.252   18.809   99.212   8.1317   93.805   8.8510 5.406975 12.01938 
1 1 1   12  -15   29 o  111.449   6.0323  143.155   15.355  140.196   21.209  146.413   22.258  109.992   8.4767  112.386   8.7070 -2.393417 12.15183 
1 1 1   12  -15   30 o   81.224   8.4726   76.856   15.545   76.856   15.545   0.0000   0.0000   81.224   8.4726  ?   ?  0.000000 8.472638 
1 1 1   12  -15   31 o  348.078   13.331  1411.77  106.178  1411.77  106.178   0.0000   0.0000  348.078   13.331  ?   ?  0.000000 13.33097 
1 1 1   12  -15   32 o  237.067   10.521  651.991   57.034  651.991   57.034   0.0000   0.0000  237.067   10.521  ?   ?  0.000000 10.52067 
1 1 1   12  -15   33 o  166.894   6.5717  321.148   25.094  327.267   34.808  314.527   36.209  168.038   9.0697  164.607   9.6378 3.430847 13.23427 
1 1 1   12  -15   34 o   43.536   11.924   22.773   12.249   0.0000   0.0000   22.773   12.249  ?   ?    43.536   11.924 0.000000 11.92443 
1 1 1   12  -15   35 o  173.696   9.9614  351.252   39.499   0.0000   0.0000  351.252   39.499  ?   ?   173.696   9.9614 0.000000 9.961424 
1 1 1   12  -15   36 o  321.878   13.116  1218.23   96.578   0.0000   0.0000  1218.23   96.578  ?   ?   321.878   13.116 0.000000 13.11588 
1 1 1   12  -15   37 o  239.307   7.6227  663.497   41.765  599.669   57.972  732.374   60.221  226.082   11.220  250.241   10.521 -24.15912 15.38148 
1 1 1   12  -15   38 o  163.278   6.7200  308.891   25.099  270.176   34.068  354.854   37.120  151.739   9.8469  174.179   9.3305 -22.43936 13.56536 
1 1 1   12  -15   39 o  116.242   6.7527  157.153   17.917  157.610   24.810  156.656   25.902  115.621   9.4425  115.106   9.9126 0.5144730 13.69013 
1 1 1   12  -15   40 o   77.389   7.1228   70.286   12.495   74.471   16.677   64.930   18.865   79.024   9.3891   72.946   11.675 6.078590 14.98203 
1 1 1   12  -15   41 o  126.213   6.8093  186.227   19.629  201.600   26.433  167.327   29.308  130.452   8.8920  117.785   10.980 12.66650 14.12935 
1 1 1   12  -15   42 o  141.016   9.3661  237.683   30.106  237.683   30.106   0.0000   0.0000  141.016   9.3661  ?   ?  0.000000 9.366117 
1 1 1   12  -15   43 o   60.711   10.701   45.839   14.349   45.839   14.349   0.0000   0.0000   60.711   10.701  ?   ?  0.000000 10.70117 
1 1 1   12  -15   44 o   24.069   9.5630   4.2126   7.8843   0.8326   9.5806   11.304   13.878   23.527   10.046   33.679   12.882 -10.15160 16.33647 
1 1 1   12  -15   45 f   58.907   10.668   44.027   13.876   46.524   22.236   42.434   17.758   57.418   16.195   56.087   13.886 1.330811 21.33307 
1 1 1   12  -15   46 o   43.418   13.975   25.449   15.797   0.0000   0.0000   25.449   15.797  ?   ?    43.418   13.975 0.000000 13.97457 
1 1 1   12  -15   47 o   36.136   12.220   16.692   12.030   13.942   20.387   18.162   14.901   37.266   15.176   37.831   13.549 -0.5652885 20.34375 
1 1 1   12  -15   48 o   56.642   11.105   42.418   13.904   54.505   21.751   34.068   18.079   60.690   15.562   48.323   14.870 12.36670 21.52390 
1 1 1   12  -15   49 o   46.141   12.044   29.635   12.874   25.630   20.524   32.233   16.531   41.892   15.748   46.712   14.189 -4.819370 21.19771 
1 1 1   12  -15   50 o   60.927   10.336   49.214   13.921   32.410   21.615   61.123   18.197   45.092   16.297   66.117   12.463 -21.02548 20.51584 
1 1 1   12  -14    0 o  459.956   11.800  2430.76  124.323  2478.48  174.701  2381.80  176.958  463.932   16.452  454.710   17.006 9.222382 23.66195 
1 1 1   12  -14    1 o  549.588   13.543  3469.46  170.623  3505.94  240.104  3432.24  242.508  551.581   19.017  545.683   19.417 5.897705 27.17830 
1 1 1   12  -14    2 o  526.517   13.099  3183.46  158.112  3352.58  222.400  3010.63  224.829  539.581   18.005  511.123   19.222 28.45755 26.33747 
1 1 1   12  -14    3 o  211.824   7.4240  515.227   35.995  519.539   49.941  510.567   51.926  212.536   10.280  210.652   10.789 1.884293 14.90245 
1 1 1   12  -14    4 o  988.082   22.710 11247.79  514.418 10723.78  725.948 11776.29  729.055  961.539   32.982  1008.16   31.584 -46.62103 45.66611 
1 1 1   12  -14    5 o   84.223   6.3614   81.803   12.192   83.738   16.649   79.566   17.902   85.002   8.6650   82.724   9.6194 2.278336 12.94666 
1 1 1   12  -14    6 o  424.573   15.431  2073.61  149.944  2073.61  149.944   0.0000   0.0000  424.573   15.431  ?   ?  0.000000 15.43118 
1 1 1   12  -14    7 o  648.762   22.100  4852.27  328.204   0.0000   0.0000  4852.27  328.204  ?   ?   648.762   22.100 0.000000 22.10006 
1 1 1   12  -14    8 o  584.610   20.189  3937.30  270.165   0.0000   0.0000  3937.30  270.165  ?   ?   584.610   20.189 0.000000 20.18906 
1 1 1   12  -14    9 o  657.567   22.335  4985.78  336.195   0.0000   0.0000  4985.78  336.195  ?   ?   657.567   22.335 0.000000 22.33487 
1 1 1   12  -14   10 o  848.688   19.748  8287.79  384.202  8395.62  541.920  8178.82  544.780  852.148   27.778  840.924   28.300 11.22382 39.65479 
1 1 1   12  -14   11 o  645.609   15.354  4789.11  227.243  4711.50  319.971  4868.09  322.788  639.197   21.868  649.774   21.700 -10.57709 30.80789 
1 1 1   12  -14   12 o  788.410   18.269  7150.37  330.195  6600.54  465.496  7707.21  468.452  755.444   26.922  816.876   25.045 -61.43176 36.77036 
1 1 1   12  -14   13 o  305.338   8.6470  1070.41   60.465  1058.19   84.413  1083.28   86.653  303.344   12.163  306.910   12.341 -3.566101 17.32793 
1 1 1   12  -14   14 o  554.982   13.441  3538.22  171.011  3474.40  240.633  3603.35  243.078  549.002   19.149  559.135   18.992 -10.13269 26.96976 
1 1 1   12  -14   15 o  325.692   8.9613  1218.08   66.845  1161.79   93.472  1276.99   95.630  317.760   12.858  333.196   12.542 -15.43582 17.96215 
1 1 1   12  -14   16 o  160.100   6.4123  294.448   23.487  256.597   32.321  336.800   34.188  149.220   9.4976  171.097   8.7454 -21.87631 12.91070 
1 1 1   12  -14   17 o  639.980   21.585  4736.23  316.228  4736.23  316.228   0.0000   0.0000  639.980   21.585  ?   ?  0.000000 21.58520 
1 1 1   12  -14   18 o  300.716   11.932  1040.92   82.094  1040.92   82.094   0.0000   0.0000  300.716   11.932  ?   ?  0.000000 11.93209 
1 1 1   12  -14   19 o  482.795   16.918  2691.15  186.960  2691.15  186.960   0.0000   0.0000  482.795   16.918  ?   ?  0.000000 16.91833 
1 1 1   12  -14   20 o   85.508   5.9991   84.292   11.685   77.593   16.033   91.882   17.066   81.745   8.6886   89.058   8.4605 -7.312637 12.12734 
1 1 1   12  -14   21 f  474.952   11.822  2595.39  128.719  2640.49  181.038  2549.28  183.051  477.921   16.549  469.465   17.037 8.456299 23.75131 
1 1 1   12  -14   22 o  410.152   10.576  1936.06   99.355  2041.93  139.561  1827.26  141.476  420.483   14.500  397.511   15.555 22.97180 21.26522 
1 1 1   12  -14   23 o  162.288   6.4090  302.775   23.797  295.021   32.989  311.188   34.361  159.958   9.0331  164.282   9.1600 -4.324570 12.86479 
1 1 1   12  -14   24 f  237.895   10.732  652.848   58.375   0.0000   0.0000  652.848   58.375  ?   ?   237.895   10.732 0.000000 10.73155 
1 1 1   12  -14   25 o  289.196   11.916  966.019   78.832   0.0000   0.0000  966.019   78.832  ?   ?   289.196   11.916 0.000000 11.91635 
1 1 1   12  -14   26 o  173.764   6.5433  347.268   26.018  338.427   36.225  356.689   37.393  171.240   9.2625  175.806   9.3113 -4.565994 13.13368 
1 1 1   12  -14   27 o  342.418   9.2906  1350.91   72.861  1386.17  102.183  1314.44  103.922  346.038   12.904  336.799   13.487 9.238861 18.66568 
1 1 1   12  -14   28 o  239.452   7.5064  660.019   41.154  667.576   57.473  652.066   58.957  240.342   10.456  237.452   10.859 2.890228 15.07520 
1 1 1   12  -14   29 o  334.367   9.1792  1289.53   70.294  1394.94   98.661  1180.85  100.177  346.884   12.427  318.715   13.743 28.16907 18.52847 
1 1 1   12  -14   30 o  377.811   10.008  1649.28   86.603  1753.73  121.670  1542.03  123.298  388.260   13.691  363.577   14.824 24.68329 20.17934 
1 1 1   12  -14   31 o  268.200   11.230  834.277   68.892  834.277   68.892   0.0000   0.0000  268.200   11.230  ?   ?  0.000000 11.22982 
1 1 1   12  -14   32 o  421.776   15.431  2084.38  148.949  2084.38  148.949   0.0000   0.0000  421.776   15.431  ?   ?  0.000000 15.43083 
1 1 1   12  -14   33 o  207.441   7.0952  496.162   33.691  517.095   46.899  473.839   48.431  211.239   9.7108  202.005   10.494 9.234177 14.29795 
1 1 1   12  -14   34 o  150.283   6.3968  260.450   21.988  256.255   30.435  265.031   31.801  148.631   8.9741  151.113   9.2238 -2.482697 12.86906 
1 1 1   12  -14   35 o  112.209   6.1814  145.403   15.839  125.114   21.307  170.462   23.680  103.591   9.0636  121.127   8.5835 -17.53658 12.48301 
1 1 1   12  -14   36 o  120.865   9.6445  170.522   26.501   0.0000   0.0000  170.522   26.501  ?   ?   120.865   9.6445 0.000000 9.644518 
1 1 1   12  -14   37 o  154.380   10.189  278.708   35.857   0.0000   0.0000  278.708   35.857  ?   ?   154.380   10.189 0.000000 10.18874 
1 1 1   12  -14   38 f  118.742   6.6265  163.408   17.966  122.379   23.227  224.526   28.348  101.915   10.073  138.662   8.9661 -36.74648 13.48542 
1 1 1   12  -14   39 o   48.125   8.5426   27.750   9.0793   23.747   10.688   38.132   17.211   44.095   10.686   55.466   13.633 -11.37044 17.32218 
1 1 1   12  -14   40 o   38.969   10.778   18.531   9.9522   8.3383   12.400   36.980   16.683   31.563   12.151   54.404   13.453 -22.84031 18.12801 
1 1 1   12  -14   41 o   79.323   9.7704   75.463   17.392   75.463   17.392   0.0000   0.0000   79.323   9.7704  ?   ?  0.000000 9.770411 
1 1 1   12  -14   42 o   58.102   7.6191   40.235   9.9039   44.711   12.783   33.515   15.664   60.700   9.4979   51.314   13.231 9.386517 16.28692 
1 1 1   12  -14   43 o   29.308   11.093   8.0572   10.223   8.0572   10.223   0.0000   0.0000   29.308   11.093  ?   ?  0.000000 11.09329 
1 1 1   12  -14   44 o   60.914   10.643   46.319   14.321   46.319   14.321   0.0000   0.0000   60.914   10.643  ?   ?  0.000000 10.64261 
1 1 1   12  -14   45 o   80.008   8.4857   77.647   15.327   94.180   22.504   63.344   20.932   86.207   11.688   69.256   13.670 16.95156 17.98539 
1 1 1   12  -14   46 o   63.466   10.164   50.806   14.289   56.301   22.699   47.200   18.390   63.156   15.736   58.948   13.846 4.207878 20.96036 
1 1 1   12  -14   47 o   25.554   10.884   2.1116   11.198   0.0000   0.0000   2.1116   11.198  ?   ?    25.554   10.884 0.000000 10.88450 
1 1 1   12  -14   48 f   36.704   12.393   17.570   12.373   36.279   20.004   5.9764   15.747   49.665   15.697   30.819   13.007 18.84692 20.38628 
1 1 1   12  -14   49 o   14.771   7.3498 -22.5096   9.7854  -4.8797   16.947 -31.3266   11.985   26.813   12.271   15.550   7.7968 11.26271 14.53857 
1 1 1   12  -14   50 o   29.779   11.525   9.8480   11.198  -6.7574   19.179   18.436   13.793   27.503   12.753   36.681   13.047 -9.177956 18.24466 
1 1 1   12  -13    0 o  309.439   12.699  1101.20   89.891  1101.20   89.891   0.0000   0.0000  309.439   12.699  ?   ?  0.000000 12.69886 
1 1 1   12  -13    1 o  450.751   11.603  2333.40  119.799  2336.62  168.504  2330.11  170.355  450.631   16.338  449.980   16.542 0.6506042 23.25076 
1 1 1   12  -13    2 o  832.684   19.419  7974.90  370.677  7712.31  523.068  8239.81  525.372  816.885   27.973  844.585   27.170 -27.70026 38.99614 
1 1 1   12  -13    3 o  864.922   20.209  8605.54  400.710  8981.50  565.492  8226.37  567.894  881.729   28.012  843.470   29.415 38.25940 40.61885 
1 1 1   12  -13    4 o  725.552   17.097  6049.03  284.376  5808.43  400.860  6292.79  403.490  709.601   24.680  738.781   23.855 -29.17975 34.32454 
1 1 1   12  -13    5 o  1033.81   33.834 12379.82  800.773 12379.82  800.773   0.0000   0.0000  1033.81   33.834  ?   ?  0.000000 33.83417 
1 1 1   12  -13    6 o  553.143   13.477  3512.30  170.895  3344.48  240.347  3683.90  243.039  538.981   19.484  565.792   18.764 -26.81042 27.05017 
1 1 1   12  -13    7 o  614.386   14.775  4334.38  208.101  4345.79  293.017  4322.76  295.598  614.304   20.837  612.638   21.079 1.665100 29.63960 
1 1 1   12  -13    8 f  432.711   15.873  2153.50  157.188   0.0000   0.0000  2153.50  157.188  ?   ?   432.711   15.873 0.000000 15.87301 
1 1 1   12  -13    9 o  437.412   15.990  2200.65  160.072   0.0000   0.0000  2200.65  160.072  ?   ?   437.412   15.990 0.000000 15.99029 
1 1 1   12  -13   10 o   57.785   9.6298   39.335   12.308   0.0000   0.0000   39.335   12.308  ?   ?    57.785   9.6298 0.000000 9.629793 
1 1 1   12  -13   11 o  398.487   10.410  1823.09   95.013  1842.88  133.169  1802.58  135.602  400.335   14.535  395.891   14.968 4.444580 20.86395 
1 1 1   12  -13   12 o  625.584   15.001  4495.12  215.125  4672.26  302.967  4314.98  305.515  636.851   20.780  611.831   21.817 25.01971 30.12948 
1 1 1   12  -13   13 o  668.508   15.878  5135.06  243.333  5264.98  342.816  5003.13  345.450  675.773   22.159  658.603   22.915 17.17035 31.87676 
1 1 1   12  -13   14 o  285.293   8.2992  934.383   54.221  942.203   75.721  926.153   77.676  286.277   11.562  283.794   11.966 2.483307 16.63934 
1 1 1   12  -13   15 f  366.457   9.7453  1541.99   81.796  1553.48  114.609  1530.05  116.775  367.513   13.627  364.693   13.994 2.819794 19.53250 
1 1 1   12  -13   16 o  645.249   15.336  4785.99  226.852  4801.42  319.664  4770.33  321.983  645.014   21.649  642.873   21.880 2.140503 30.78000 
1 1 1   12  -13   17 o  404.199   10.460  1876.71   96.838  1946.72  135.924  1804.56  137.999  411.277   14.439  395.863   15.235 15.41367 20.99021 
1 1 1   12  -13   18 o  726.825   17.084  6082.75  284.651  6139.58  401.406  6025.25  403.720  728.202   24.079  721.270   24.452 6.931824 34.31717 
1 1 1   12  -13   19 o  407.197   14.752  1910.41  137.480  1910.41  137.480   0.0000   0.0000  407.197   14.752  ?   ?  0.000000 14.75212 
1 1 1   12  -13   20 o  540.716   18.614  3378.97  230.391  3378.97  230.391   0.0000   0.0000  540.716   18.614  ?   ?  0.000000 18.61423 
1 1 1   12  -13   21 o  293.599   11.726  992.805   78.763  992.805   78.763   0.0000   0.0000  293.599   11.726  ?   ?  0.000000 11.72584 
1 1 1   12  -13   22 o  420.205   10.736  2031.47  103.332  2044.58  145.144  2017.99  147.142  420.802   15.070  417.990   15.382 2.812225 21.53422 
1 1 1   12  -13   23 o  171.363   6.4990  337.510   25.485  331.211   35.435  344.259   36.679  169.526   9.1518  172.829   9.2919 -3.302292 13.04198 
1 1 1   12  -13   24 o  498.592   12.325  2864.34  140.880  2947.51  198.225  2779.45  200.259  504.264   17.173  489.430   17.879 14.83414 24.78989 
1 1 1   12  -13   25 o  472.409   16.873  2589.43  182.439   0.0000   0.0000  2589.43  182.439  ?   ?   472.409   16.873 0.000000 16.87320 
1 1 1   12  -13   26 f  309.509   12.427  1107.13   87.998   0.0000   0.0000  1107.13   87.998  ?   ?   309.509   12.427 0.000000 12.42748 
1 1 1   12  -13   27 o   82.398   5.8147   78.333   10.913   77.076   15.023   79.738   15.879   81.469   8.1534   82.835   8.4814 -1.365959 11.76487 
1 1 1   12  -13   28 o  255.935   7.7866  753.925   45.632  812.124   63.698  692.570   65.403  265.199   10.498  244.645   11.696 20.55356 15.71612 
1 1 1   12  -13   29 o  316.667   8.8049  1155.72   63.856  1153.66   89.467  1157.86   91.169  315.542   12.392  316.058   12.608 -0.5152893 17.67877 
1 1 1   12  -13   30 o  170.042   9.1307  334.244   35.462  334.244   35.462   0.0000   0.0000  170.042   9.1307  ?   ?  0.000000 9.130733 
1 1 1   12  -13   31 o  164.754   6.4835  312.601   24.440  298.228   33.873  328.210   35.298  160.521   9.2440  168.433   9.1763 -7.912140 13.02514 
1 1 1   12  -13   32 o  180.056   6.7015  373.512   27.614  385.704   38.366  360.408   39.775  182.570   9.1965  176.336   9.8790 6.233994 13.49703 
1 1 1   12  -13   34 o  273.599   11.416  870.557   71.442  870.557   71.442   0.0000   0.0000  273.599   11.416  ?   ?  0.000000 11.41556 
1 1 1   12  -13   35 o  119.209   6.1331  163.994   16.704  178.720   22.895  147.233   24.426  124.162   8.0877  112.373   9.5728 11.78932 12.53191 
1 1 1   12  -13   36 o   81.189   6.5283   76.440   12.048   71.292   15.613   84.021   18.944   77.991   8.8910   84.531   9.9675 -6.539963 13.35668 
1 1 1   12  -13   37 o  206.842   7.1620  494.503   33.909  414.598   46.468  585.517   49.593  188.354   10.807  224.348   9.6655 -35.99362 14.49881 
1 1 1   12  -13   38 o  195.480   10.441  447.233   46.620   0.0000   0.0000  447.233   46.620  ?   ?   195.480   10.441 0.000000 10.44109 
1 1 1   12  -13   39 o   80.681   6.8900   75.870   12.622   72.469   16.608   80.518   19.419   78.266   9.4475   82.259   10.540 -3.993118 14.15417 
1 1 1   12  -13   40 f   67.839   7.5417   54.140   11.531   42.430   15.518   68.576   17.230   58.817   11.917   75.735   10.182 -16.91797 15.67455 
1 1 1   12  -13   41 o  109.960   6.8335  141.151   17.141  140.306   22.746  142.262   26.075  108.836   9.2027  109.048   10.563 -0.2118149 14.00928 
1 1 1   12  -13   42 o   26.783   9.4679   7.5441   7.2541   11.259   8.4661  -2.7165   14.070   31.215   10.244   26.734   11.784 4.480757 15.61391 
1 1 1   12  -13   43 o  142.368   6.7206  237.555   21.872  222.789   29.867  254.634   32.120  136.300   9.6203  145.722   9.6698 -9.422104 13.64022 
1 1 1   12  -13   44 o   48.832   11.414   30.266   12.547   30.266   12.547   0.0000   0.0000   48.832   11.414  ?   ?  0.000000 11.41415 
1 1 1   12  -13   45 o   77.007   11.396   74.706   19.511   74.706   19.511   0.0000   0.0000   77.007   11.396  ?   ?  0.000000 11.39568 
1 1 1   12  -13   46 o   37.203   12.389   17.414   12.369   27.114   20.271   11.660   15.613   45.135   15.838   34.464   13.530 10.67137 20.83030 
1 1 1   12  -13   47 o   67.764   9.5437   57.461   14.415   66.921   22.251   50.619   18.924   69.786   14.387   60.810   13.881 8.976341 19.99192 
1 1 1   12  -13   48 o   71.117   12.683   67.710   19.919   0.0000   0.0000   67.710   19.919  ?   ?    71.117   12.683 0.000000 12.68293 
1 1 1   12  -13   49 o   41.063   12.518   23.266   12.850   47.694   20.617   7.7493   16.432   56.430   15.476   31.781   13.343 24.64923 20.43390 
1 1 1   12  -13   50 o   32.998   14.061   8.8885   18.697   8.8885   18.697   0.0000   0.0000   32.998   14.061  ?   ?  0.000000 14.06055 
1 1 1   12  -13   51 f   21.044   9.5106  -2.8284   9.7889 -14.9055   15.101   5.9250   12.856   22.024   10.539   28.239   11.826 -6.214989 15.84025 
1 1 1   12  -12    0 f  232.541   11.013  621.873   58.544  621.873   58.544   0.0000   0.0000  232.541   11.013  ?   ?  0.000000 11.01338 
1 1 1   12  -12    1 o  471.749   16.968  2560.29  183.199  2560.29  183.199   0.0000   0.0000  471.749   16.968  ?   ?  0.000000 16.96762 
1 1 1   12  -12    2 o  470.383   16.903  2545.14  181.968  2545.14  181.968   0.0000   0.0000  470.383   16.903  ?   ?  0.000000 16.90251 
1 1 1   12  -12    3 o  192.361   7.2175  424.898   31.771  428.256   44.359  421.362   45.526  192.957   10.063  191.369   10.417 1.587936 14.48348 
1 1 1   12  -12    4 o  750.158   25.050  6487.47  430.171  6487.47  430.171   0.0000   0.0000  750.158   25.050  ?   ?  0.000000 25.04952 
1 1 1   12  -12    5 o  297.004   8.6986  1012.53   59.162  966.974   82.726  1060.22   84.643  290.019   12.472  303.724   12.181 -13.70535 17.43372 
1 1 1   12  -12    6 o  180.834   6.9931  375.520   28.935  401.422   40.203  347.683   41.678  186.843   9.4165  173.777   10.511 13.06601 14.11230 
1 1 1   12  -12    7 o  598.349   20.606  4121.20  282.222   0.0000   0.0000  4121.20  282.222  ?   ?   598.349   20.606 0.000000 20.60559 
1 1 1   12  -12    8 o  979.900   22.577 11047.04  507.154 11026.41  715.964 11067.81  718.492  976.643   32.022  978.463   32.075 -1.819885 45.32315 
1 1 1   12  -12    9 o  215.470   10.566  533.876   52.034   0.0000   0.0000  533.876   52.034  ?   ?   215.470   10.566 0.000000 10.56636 
1 1 1   12  -12   10 o  144.151   9.3493  239.336   30.729   0.0000   0.0000  239.336   30.729  ?   ?   144.151   9.3493 0.000000 9.349348 
1 1 1   12  -12   11 o  652.663   22.142  4906.71  330.806   0.0000   0.0000  4906.71  330.806  ?   ?   652.663   22.142 0.000000 22.14186 
1 1 1   12  -12   12 o  1061.03   24.297 12965.47  590.987 12724.75  834.454 13207.72  837.117  1047.97   34.782  1067.87   34.240 -19.89966 48.80754 
1 1 1   12  -12   13 o  627.751   14.980  4525.53  215.576  4495.78  303.623  4555.77  306.134  624.730   21.231  628.883   21.265 -4.153748 30.04947 
1 1 1   12  -12   14 o  459.534   11.620  2424.99  122.317  2595.61  171.808  2249.62  174.180  475.072   15.798  442.094   17.219 32.97852 23.36812 
1 1 1   12  -12   15 o  392.949   10.236  1772.86   92.132  1753.82  129.172  1792.58  131.446  390.503   14.454  394.792   14.549 -4.288452 20.50823 
1 1 1   12  -12   16 o  469.312   11.769  2529.84  126.517  2656.98  177.869  2399.64  179.993  480.533   16.170  456.520   17.230 24.01370 23.62867 
1 1 1   12  -12   17 f  141.701   6.3017  230.712   20.419  251.803   28.218  207.527   29.585  147.921   8.3553  134.135   9.6865 13.78651 12.79215 
1 1 1   12  -12   18 o  360.371   9.6081  1491.42   79.305  1523.25  111.165  1458.43  113.170  363.879   13.349  355.988   13.894 7.891602 19.26771 
1 1 1   12  -12   19 o  534.208   13.004  3279.37  159.255  3259.04  224.104  3300.11  226.355  531.561   18.418  534.891   18.488 -3.330505 26.09655 
1 1 1   12  -12   20 f  618.529   20.931  4423.67  296.367  4423.67  296.367   0.0000   0.0000  618.529   20.931  ?   ?  0.000000 20.93133 
1 1 1   12  -12   21 o  572.899   19.570  3795.68  256.638  3795.68  256.638   0.0000   0.0000  572.899   19.570  ?   ?  0.000000 19.56961 
1 1 1   12  -12   22 o  247.540   7.5901  703.975   43.021  682.314   59.977  726.930   61.743  243.413   10.775  251.263   10.744 -7.850479 15.21632 
1 1 1   12  -12   23 o  277.113   8.0819  882.505   51.286  873.229   71.618  892.269   73.478  275.298   11.372  278.267   11.544 -2.968506 16.20454 
1 1 1   12  -12   24 o  291.457   8.3443  976.587   55.695  998.430   77.861  953.699   79.700  294.302   11.563  287.542   12.118 6.759216 16.74966 
1 1 1   12  -12   25 o  458.306   11.454  2418.74  120.342  2328.27  169.133  2511.49  171.265  448.254   16.487  465.705   16.066 -17.45105 23.02050 
1 1 1   12  -12   26 o  261.141   11.270  787.066   67.310   0.0000   0.0000  787.066   67.310  ?   ?   261.141   11.270 0.000000 11.27013 
1 1 1   12  -12   27 o  211.698   10.208  517.260   49.396   0.0000   0.0000  517.260   49.396  ?   ?   211.698   10.208 0.000000 10.20850 
1 1 1   12  -12   28 o  184.977   6.7151  393.588   28.428  394.376   39.471  392.739   40.979  184.857   9.3444  184.419   9.7272 0.4377136 13.48841 
1 1 1   12  -12   29 o  206.434   9.7678  492.157   46.094  492.157   46.094   0.0000   0.0000  206.434   9.7678  ?   ?  0.000000 9.767817 
1 1 1   12  -12   30 f   58.704   6.2157   40.038   8.2380   33.127   11.014   48.813   12.411   52.826   9.4418   64.545   8.6014 -11.71968 12.77230 
1 1 1   12  -12   31 o  243.756   7.5677  684.503   42.237  658.221   58.826  712.469   60.681  238.402   10.792  248.072   10.695 -9.670502 15.19382 
1 1 1   12  -12   32 o  169.186   9.5062  331.469   36.722   0.0000   0.0000  331.469   36.722  ?   ?   169.186   9.5062 0.000000 9.506244 
1 1 1   12  -12   33 o   97.767   6.0298  110.321   13.449  114.925   18.495  105.155   19.591   99.513   8.1792   95.013   9.1058 4.499466 12.23991 
1 1 1   12  -12   34 o  272.939   11.384  865.745   71.074  865.745   71.074   0.0000   0.0000  272.939   11.384  ?   ?  0.000000 11.38417 
1 1 1   12  -12   35 o  241.570   10.659  678.086   58.883  678.086   58.883   0.0000   0.0000  241.570   10.659  ?   ?  0.000000 10.65899 
1 1 1   12  -12   36 o  203.937   7.0509  480.082   32.914  441.453   45.558  522.261   47.606  194.786   10.238  212.031   9.8207 -17.24463 14.18699 
1 1 1   12  -12   37 o  156.845   6.7236  284.164   24.119  263.646   32.248  310.215   36.336  150.508   9.3932  163.212   9.7561 -12.70433 13.54303 
1 1 1   12  -12   38 o  365.106   9.8708  1552.34   82.542  1475.55  115.196  1633.37  118.329  352.947   14.267  371.661   13.913 -18.71448 19.92754 
1 1 1   12  -12   39 o  275.658   12.206  896.926   76.941   0.0000   0.0000  896.926   76.941  ?   ?   275.658   12.206 0.000000 12.20579 
1 1 1   12  -12   40 o  106.208   6.7296  131.165   16.301  125.689   21.278  138.942   25.360  103.356   9.0725  108.304   10.340 -4.947739 13.75568 
1 1 1   12  -12   41 o  106.722   6.6950  132.754   16.297  136.320   22.124  128.524   24.097  107.420   9.0690  103.853   10.255 3.567238 13.69005 
1 1 1   12  -12   42 o   96.009   6.9117  107.947   15.110   91.956   19.943  129.500   23.153   87.492   10.130  104.135   9.8143 -16.64393 14.10470 
1 1 1   12  -12   43 o  100.264   6.8437  118.032   15.636  127.513   20.618  105.199   23.987  103.458   8.7760   92.624   11.547 10.83483 14.50347 
1 1 1   12  -12   44 o   63.292   7.8092   47.962   11.091   45.674   14.212   51.526   17.735   60.695   10.600   63.651   12.600 -2.956841 16.46590 
1 1 1   12  -12   45 o   58.224   12.918   44.053   16.791   44.053   16.791   0.0000   0.0000   58.224   12.918  ?   ?  0.000000 12.91767 
1 1 1   12  -12   46 o   44.383   15.826   25.476   20.308   25.476   20.308   0.0000   0.0000   44.383   15.826  ?   ?  0.000000 15.82600 
1 1 1   12  -12   47 o   71.112   9.0474   62.544   14.416   45.911   22.121   74.821   19.005   56.460   16.229   76.494   11.167 -20.03434 19.70014 
1 1 1   12  -12   48 o   30.997   11.727   10.293   11.423   16.946   18.768   6.3793   14.396   38.276   14.890   30.387   12.602 7.889631 19.50759 
1 1 1   12  -12   49 o   71.572   11.707   67.913   18.544   0.0000   0.0000   67.913   18.544  ?   ?    71.572   11.707 0.000000 11.70670 
1 1 1   12  -12   50 o   86.511   8.1665   93.125   16.004   89.851   24.298   95.634   21.270   79.580   13.820   84.882   11.204 -5.301544 17.79129 
1 1 1   12  -12   51 o   46.469   14.204   32.292   16.532   0.0000   0.0000   32.292   16.532  ?   ?    46.469   14.204 0.000000 14.20429 
1 1 1   12  -11    0 o  716.269   24.132  5913.76  395.685  5913.76  395.685   0.0000   0.0000  716.269   24.132  ?   ?  0.000000 24.13212 
1 1 1   12  -11    1 o  311.370   12.778  1114.48   91.013  1114.48   91.013   0.0000   0.0000  311.370   12.778  ?   ?  0.000000 12.77765 
1 1 1   12  -11    2 o  149.890   9.5174  258.723   32.534  258.723   32.534   0.0000   0.0000  149.890   9.5174  ?   ?  0.000000 9.517356 
1 1 1   12  -11    3 o  910.501   30.005  9571.59  625.424  9571.59  625.424   0.0000   0.0000  910.501   30.005  ?   ?  0.000000 30.00467 
1 1 1   12  -11    4 o  783.889   26.096  7083.61  468.296  7083.61  468.296   0.0000   0.0000  783.889   26.096  ?   ?  0.000000 26.09590 
1 1 1   12  -11    5 o  697.229   16.557  5582.35  264.633  5616.53  373.263  5547.80  375.240  698.342   23.348  694.013   23.620 4.329163 33.21215 
1 1 1   12  -11    6 o  750.423   25.148  6489.12  432.005   0.0000   0.0000  6489.12  432.005  ?   ?   750.423   25.148 0.000000 25.14767 
1 1 1   12  -11    7 f  216.831   7.4169  539.734   36.813  529.030   51.369  551.037   52.784  214.502   10.478  218.924   10.548 -4.421936 14.86815 
1 1 1   12  -11    8 o  837.510   19.520  8060.39  374.766  8189.31  528.806  7930.30  531.200  842.700   27.410  829.146   27.987 13.55469 39.17316 
1 1 1   12  -11    9 o  263.373   8.0416  796.172   48.496  730.213   67.647  865.913   69.559  252.010   11.742  274.517   11.076 -22.50728 16.14123 
1 1 1   12  -11   10 o  712.591   16.811  5831.74  274.618  5840.25  387.181  5823.12  389.568  712.029   23.753  710.955   23.937 1.073608 33.72215 
1 1 1   12  -11   11 o  623.890   21.296  4481.05  304.137   0.0000   0.0000  4481.05  304.137  ?   ?   623.890   21.296 0.000000 21.29603 
1 1 1   12  -11   12 o  532.516   18.609  3262.56  226.828   0.0000   0.0000  3262.56  226.828  ?   ?   532.516   18.609 0.000000 18.60941 
1 1 1   12  -11   13 o  192.388   10.064  425.737   44.232   0.0000   0.0000  425.737   44.232  ?   ?   192.388   10.064 0.000000 10.06409 
1 1 1   12  -11   14 o  616.045   14.725  4357.59  207.952  4300.62  292.870  4415.52  295.321  611.109   20.936  619.243   20.833 -8.133301 29.53544 
1 1 1   12  -11   15 o  158.983   6.4649  290.297   23.513  260.920   32.366  323.125   34.215  150.524   9.4270  167.605   8.9372 -17.08101 12.99011 
1 1 1   12  -11   16 o  266.752   8.0188  816.834   48.980  900.595   68.417  728.770   70.152  279.954   10.680  251.684   12.195 28.27003 16.21057 
1 1 1   12  -11   17 o  266.794   7.9673  817.120   48.674  822.535   67.972  811.420   69.733  267.485   11.109  265.641   11.478 1.843414 15.97367 
1 1 1   12  -11   18 f  551.804   13.400  3497.13  169.507  3580.15  238.622  3412.57  240.830  557.475   18.698  544.161   19.336 13.31342 26.89833 
1 1 1   12  -11   19 o  585.341   14.081  3937.16  188.943  3993.36  266.069  3879.98  268.357  588.462   19.751  579.954   20.216 8.507690 28.26262 
1 1 1   12  -11   20 o  615.292   14.708  4353.33  207.460  4408.49  292.254  4297.31  294.546  617.879   20.662  609.934   21.097 7.945435 29.52975 
1 1 1   12  -11   21 o  361.826   13.509  1507.48  111.859  1507.48  111.859   0.0000   0.0000  361.826   13.509  ?   ?  0.000000 13.50940 
1 1 1   12  -11   22 o  373.495   13.817  1607.42  118.099  1607.42  118.099   0.0000   0.0000  373.495   13.817  ?   ?  0.000000 13.81691 
1 1 1   12  -11   23 o  211.229   9.8019  513.700   47.335  513.700   47.335   0.0000   0.0000  211.229   9.8019  ?   ?  0.000000 9.801934 
1 1 1   12  -11   24 o  573.369   13.840  3788.43  181.914  3795.68  256.145  3781.06  258.401  572.075   19.560  570.898   19.774 1.177368 27.81381 
1 1 1   12  -11   25 o  398.752   10.339  1830.03   94.429  1886.44  132.541  1771.88  134.567  404.098   14.330  391.467   15.023 12.63046 20.76147 
1 1 1   12  -11   26 o  190.485   6.7653  417.124   29.496  419.775   40.915  414.255   42.560  190.834   9.3812  189.520   9.8296 1.314026 13.58781 
1 1 1   12  -11   27 o  112.834   8.7786  147.277   22.529   0.0000   0.0000  147.277   22.529  ?   ?   112.834   8.7786 0.000000 8.778596 
1 1 1   12  -11   28 o  275.936   11.625  879.744   73.369   0.0000   0.0000  879.744   73.369  ?   ?   275.936   11.625 0.000000 11.62468 
1 1 1   12  -11   29 o  326.571   8.9645  1228.43   67.049  1172.90   93.784  1286.50   95.894  318.267   12.881  333.426   12.568 -15.15924 17.99641 
1 1 1   12  -11   30 o  100.043   5.9370  115.363   13.555  117.773   18.804  112.755   19.558  100.834   8.2055   98.576   8.7452 2.257973 11.99200 
1 1 1   12  -11   31 o  395.771   14.839  1824.37  134.391   0.0000   0.0000  1824.37  134.391  ?   ?   395.771   14.839 0.000000 14.83872 
1 1 1   12  -11   32 o  239.991   7.5530  663.659   41.502  684.174   57.776  641.788   59.654  243.110   10.391  235.283   11.091 7.827316 15.19812 
1 1 1   12  -11   33 f  166.068   6.5249  317.714   24.792  321.542   34.350  313.552   35.818  166.686   9.0231  164.503   9.5389 2.182983 13.13040 
1 1 1   12  -11   34 o   93.286   5.9874  100.480   12.737  107.801   17.677   92.576   18.368   96.363   8.0764   89.080   9.1232 7.282860 12.18444 
1 1 1   12  -11   35 o  195.987   9.6641  445.417   43.286  445.417   43.286   0.0000   0.0000  195.987   9.6641  ?   ?  0.000000 9.664068 
1 1 1   12  -11   36 o  165.324   9.0753  317.094   34.263  317.094   34.263   0.0000   0.0000  165.324   9.0753  ?   ?  0.000000 9.075274 
1 1 1   12  -11   37 o  215.180   7.3008  534.898   35.962  508.348   49.983  563.393   51.780  208.903   10.470  220.006   10.295 -11.10269 14.68404 
1 1 1   12  -11   38 o  179.007   6.9214  370.379   28.349  384.590   39.368  355.073   40.858  181.758   9.4810  174.391   10.265 7.366425 13.97380 
1 1 1   12  -11   39 o  171.945   6.9754  342.293   27.438  329.789   37.346  356.958   40.445  167.976   9.7402  174.638   10.146 -6.662415 14.06472 
1 1 1   12  -11   40 o  110.005   10.508  143.174   26.177   0.0000   0.0000  143.174   26.177  ?   ?   110.005   10.508 0.000000 10.50788 
1 1 1   12  -11   41 o   93.078   7.0108  101.160   14.850   95.717   19.459  108.749   22.978   89.805   9.6007   95.412   10.689 -5.607155 14.36749 
1 1 1   12  -11   42 o   38.242   10.265   17.942   9.1868   16.869   11.510   19.824   15.249   37.612   11.910   41.112   13.757 -3.499405 18.19626 
1 1 1   12  -11   43 o   88.786   7.0275   92.674   14.187   88.576   18.585   98.397   21.962   85.867   9.6058   90.003   10.864 -4.135223 14.50150 
1 1 1   12  -11   44 o   38.674   8.8981   18.453   7.7247   24.225   9.6133   7.9361   12.978   44.190   9.7514   31.276   12.319 12.91359 15.71098 
1 1 1   12  -11   45 o   81.317   7.1157   78.478   13.131   81.548   17.077   74.038   20.539   81.967   9.2496   76.593   12.099 5.373344 15.22940 
1 1 1   12  -11   46 o   78.885   13.759   81.730   23.977   81.730   23.977   0.0000   0.0000   78.885   13.759  ?   ?  0.000000 13.75890 
1 1 1   12  -11   47 o   40.204   15.204   19.323   19.194   19.323   19.194   0.0000   0.0000   40.204   15.204  ?   ?  0.000000 15.20410 
1 1 1   12  -11   48 o   28.760   11.588   6.6479   11.744   37.569   18.923 -12.7249   14.978   51.508   15.071   23.137   10.903 28.37133 18.60120 
1 1 1   12  -11   49 o   72.258   14.389   73.133   22.997   73.133   22.997   0.0000   0.0000   72.258   14.389  ?   ?  0.000000 14.38906 
1 1 1   12  -11   50 o   66.873   13.265   62.609   19.618   0.0000   0.0000   62.609   19.618  ?   ?    66.873   13.265 0.000000 13.26505 
1 1 1   12  -11   51 f   37.630   11.583   19.440   10.969   36.033   17.513   8.7305   14.070   48.911   14.548   30.608   12.553 18.30353 19.21519 
1 1 1   12  -10    0 o  782.450   18.396  7034.15  329.977  6760.75  465.590  7310.08  467.734  765.657   26.566  796.352   25.654 -30.69513 36.93117 
1 1 1   12  -10    1 o  903.563   29.826  9424.35  616.962  9424.35  616.962   0.0000   0.0000  903.563   29.826  ?   ?  0.000000 29.82610 
1 1 1   12  -10    2 o  1090.23   35.632 13751.39  889.352 13751.39  889.352   0.0000   0.0000  1090.23   35.632  ?   ?  0.000000 35.63213 
1 1 1   12  -10    3 f  997.645   32.716 11498.56  747.208 11498.56  747.208   0.0000   0.0000  997.645   32.716  ?   ?  0.000000 32.71553 
1 1 1   12  -10    4 o  1056.65   34.542 12907.50  835.591 12907.50  835.591   0.0000   0.0000  1056.65   34.542  ?   ?  0.000000 34.54189 
1 1 1   12  -10    6 o  307.553   8.9092  1085.64   62.748  1069.40   88.054  1102.40   89.440  305.035   12.619  309.714   12.624 -4.679077 17.84948 
1 1 1   12  -10    7 o  407.696   10.701  1907.88   99.925  1939.75  140.499  1875.26  142.147  410.819   14.943  403.890   15.380 6.929382 21.44441 
1 1 1   12  -10    8 o  397.716   10.489  1815.58   95.552  1845.98  134.247  1784.36  136.032  400.774   14.636  393.986   15.089 6.787933 21.02159 
1 1 1   12  -10    9 o  366.695   9.9078  1543.35   83.212  1632.01  116.863  1452.18  118.512  376.873   13.548  355.401   14.577 21.47122 19.90099 
1 1 1   12  -10   10 f  476.066   11.964  2601.82  130.470  2618.64  183.476  2584.62  185.567  477.245   16.796  474.105   17.102 3.140594 23.97051 
1 1 1   12  -10   11 o  903.025   20.982  9374.05  434.361  9914.44  613.149  8829.65  615.416  927.048   28.886  874.432   30.748 52.61578 42.18866 
1 1 1   12  -10   12 o  451.240   16.318  2341.16  168.527   0.0000   0.0000  2341.16  168.527  ?   ?   451.240   16.318 0.000000 16.31844 
1 1 1   12  -10   13 o  1128.09   36.798 14740.51  950.339   0.0000   0.0000 14740.51  950.339  ?   ?   1128.09   36.798 0.000000 36.79753 
1 1 1   12  -10   14 o  1142.32   37.257 15124.96  974.344   0.0000   0.0000 15124.96  974.344  ?   ?   1142.32   37.257 0.000000 37.25687 
1 1 1   12  -10   15 o  352.508   9.5107  1426.35   76.786  1430.28  107.527  1422.27  109.689  352.752   13.321  351.739   13.629 1.013092 19.05770 
1 1 1   12  -10   16 o  428.168   10.928  2104.79  107.179  2109.47  150.449  2099.96  152.726  428.305   15.348  427.312   15.617 0.9921570 21.89612 
1 1 1   12  -10   17 o  376.464   9.9050  1627.04   85.408  1587.94  119.732  1667.55  121.868  371.608   14.080  380.831   13.983 -9.222107 19.84375 
1 1 1   12  -10   18 o  1046.70   24.094 12630.43  578.130 13075.57  816.434 12182.74  818.771  1061.60   33.590  1024.17   34.924 37.42383 48.45592 
1 1 1   12  -10   19 o  116.502   6.0981  156.063   16.230  144.014   22.306  169.618   23.658  111.699   8.7818  121.296   8.5633 -9.597763 12.26578 
1 1 1   12  -10   20 o  279.702   8.1266  898.237   52.053  836.109   72.611  963.918   74.659  269.588   11.777  289.539   11.270 -19.95044 16.30067 
1 1 1   12  -10   21 o  357.981   9.5244  1471.93   78.093  1428.13  109.404  1517.43  111.505  352.232   13.574  363.110   13.419 -10.87842 19.08720 
1 1 1   12  -10   22 o  168.590   6.5108  326.519   25.116  336.016   34.794  316.186   36.291  170.863   8.9138  165.674   9.5965 5.189011 13.09767 
1 1 1   12  -10   23 o  345.959   13.081  1378.86  103.557  1378.86  103.557   0.0000   0.0000  345.959   13.081  ?   ?  0.000000 13.08097 
1 1 1   12  -10   24 o  220.474   10.019  559.717   50.506  559.717   50.506   0.0000   0.0000  220.474   10.019  ?   ?  0.000000 10.01904 
1 1 1   12  -10   25 o  301.689   8.5047  1046.29   58.760  1034.04   82.134  1059.14   84.099  299.486   11.987  303.085   12.129 -3.599030 17.05287 
1 1 1   12  -10   26 o  236.058   7.4277  640.537   40.145  645.339   55.868  635.411   57.726  236.630   10.324  234.745   10.755 1.885513 14.90841 
1 1 1   12  -10   27 o  155.855   6.3414  279.319   22.610  273.523   31.231  285.702   32.775  153.987   8.8849  157.363   9.1244 -3.375565 12.73560 
1 1 1   12  -10   29 o  254.224   11.158  746.724   64.871   0.0000   0.0000  746.724   64.871  ?   ?   254.224   11.158 0.000000 11.15827 
1 1 1   12  -10   30 o  269.135   11.520  837.859   70.914   0.0000   0.0000  837.859   70.914  ?   ?   269.135   11.520 0.000000 11.52042 
1 1 1   12  -10   31 o   81.004   5.9012   75.775   10.883   65.814   15.069   86.636   15.735   75.064   8.9317   86.394   8.0371 -11.32964 12.01545 
1 1 1   12  -10   32 o  186.031   6.7367  398.493   28.682  404.616   39.736  391.833   41.444  187.075   9.2945  183.989   9.8620 3.085846 13.55165 
1 1 1   12  -10   33 o  147.128   6.3026  249.359   21.208  240.630   29.352  258.893   30.678  144.163   8.9253  149.542   8.9904 -5.379715 12.66838 
1 1 1   12  -10   34 o  253.303   7.7633  740.017   45.027  676.272   62.473  808.930   64.956  241.289   11.326  264.109   10.751 -22.82031 15.61589 
1 1 1   12  -10   35 o  196.075   6.9679  443.253   31.270  419.188   43.022  470.207   45.531  190.102   9.9061  201.370   9.8934 -11.26797 14.00037 
1 1 1   12  -10   36 o  141.924   8.7604  233.621   28.363  233.621   28.363   0.0000   0.0000  141.924   8.7604  ?   ?  0.000000 8.760386 
1 1 1   12  -10   37 o  115.177   9.0556  154.485   23.718  154.485   23.718   0.0000   0.0000  115.177   9.0556  ?   ?  0.000000 9.055569 
1 1 1   12  -10   38 o   40.604   9.4862   19.884   8.6699   13.761   12.280   25.970   12.243   35.849   12.341   46.288   11.570 -10.43876 16.91670 
1 1 1   12  -10   39 o   82.839   6.6135   79.711   12.455   88.318   16.862   69.376   18.477   86.851   8.5810   76.349   10.863 10.50209 13.84319 
1 1 1   12  -10   40 o   71.644   7.6470   60.169   12.366   59.804   15.956   60.717   19.567   70.848   10.110   70.728   12.526 0.1205673 16.09757 
1 1 1   12  -10   41 o   72.080   12.352   63.337   19.676   0.0000   0.0000   63.337   19.676  ?   ?    72.080   12.352 0.000000 12.35197 
1 1 1   12  -10   42 o  103.183   6.8380  124.324   16.083  131.809   21.268  114.327   24.580  105.609   8.8666   97.423   11.210 8.185806 14.29250 
1 1 1   12  -10   43 o   23.688   9.4896   3.4898   7.8277   3.0152   9.4734   4.5111   13.897   25.121   10.301   30.194   12.439 -5.072416 16.15027 
1 1 1   12  -10   44 f   48.745   9.1298   29.071   9.8272   25.745   12.334   34.853   16.261   45.174   11.788   52.088   13.506 -6.914066 17.92694 
1 1 1   12  -10   45 o  155.018   6.9096  282.935   24.493  259.874   32.869  311.729   36.728  146.575   9.8389  160.416   10.038 -13.84029 14.05559 
1 1 1   12  -10   46 o   62.767   10.419   49.263   14.466   80.842   22.255   26.159   19.036   79.359   12.658   44.956   15.370 34.40337 19.91084 
1 1 1   12  -10   47 o   52.428   10.773   35.205   12.514   12.144   20.069   49.876   16.008   36.941   15.052   62.153   11.663 -25.21243 19.04157 
1 1 1   12  -10   48 o   92.327   12.256  111.010   25.300  111.010   25.300   0.0000   0.0000   92.327   12.256  ?   ?  0.000000 12.25573 
1 1 1   12  -10   49 o   92.122   8.0847  103.806   16.901  100.533   24.654  106.707   23.213   86.806   12.771   90.705   11.416 -3.898338 17.12914 
1 1 1   12  -10   50 o   29.976   12.501   6.7095   14.279   0.0000   0.0000   6.7095   14.279  ?   ?    29.976   12.501 0.000000 12.50149 
1 1 1   12  -10   51 o   35.881   13.500   16.743   15.089   0.0000   0.0000   16.743   15.089  ?   ?    35.881   13.500 0.000000 13.49985 
1 1 1   12   -9    0 o  1248.78   28.569 17969.89  817.876 17887.70  1155.70 18052.36  1157.60  1241.92   40.648  1247.67   40.526 -5.752197 57.39892 
1 1 1   12   -9    1 f  212.839   7.6089  520.098   37.066  492.531   51.800  549.024   53.061  206.924   10.959  218.522   10.624 -11.59779 15.26319 
1 1 1   12   -9    2 o  693.267   23.423  5533.80  371.725  5533.80  371.725   0.0000   0.0000  693.267   23.423  ?   ?  0.000000 23.42322 
1 1 1   12   -9    3 o  643.616   21.924  4767.44  323.007  4767.44  323.007   0.0000   0.0000  643.616   21.924  ?   ?  0.000000 21.92403 
1 1 1   12   -9    5 o  1580.10   51.286 29096.86  1855.27 29096.86  1855.27   0.0000   0.0000  1580.10   51.286  ?   ?  0.000000 51.28590 
1 1 1   12   -9    6 o  1052.79   34.395 12807.48  828.988 12807.48  828.988   0.0000   0.0000  1052.79   34.395  ?   ?  0.000000 34.39451 
1 1 1   12   -9    7 o  1971.51   64.254 45697.05  2900.12 45697.05  2900.12   0.0000   0.0000  1971.51   64.254  ?   ?  0.000000 64.25396 
1 1 1   12   -9    8 o  505.452   12.594  2931.19  145.925  2993.67  205.550  2867.71  207.199  510.277   17.598  499.367   18.130 10.91058 25.26605 
1 1 1   12   -9    9 o  536.243   13.172  3299.51  161.921  3254.38  228.084  3345.37  229.909  531.948   18.733  539.354   18.622 -7.405151 26.41425 
1 1 1   12   -9   10 o  805.620   18.812  7455.47  347.419  7506.30  490.381  7404.24  492.275  807.063   26.541  801.505   26.830 5.558289 37.73931 
1 1 1   12   -9   11 o  263.606   8.0546  797.558   48.617  796.203   67.881  798.984   69.665  263.213   11.276  263.656   11.554 -0.4429016 16.14429 
1 1 1   12   -9   12 o  561.922   13.645  3623.58  175.777  3574.64  247.488  3673.40  249.700  557.442   19.396  565.108   19.303 -7.666626 27.36457 
1 1 1   12   -9   13 f  829.501   19.295  7906.22  366.912  7942.94  517.784  7869.19  520.008  829.974   27.250  826.063   27.498 3.910889 38.71354 
1 1 1   12   -9   14 o  523.294   18.326  3149.84  219.501   0.0000   0.0000  3149.84  219.501  ?   ?   523.294   18.326 0.000000 18.32574 
1 1 1   12   -9   15 o  529.605   18.495  3226.76  224.197   0.0000   0.0000  3226.76  224.197  ?   ?   529.605   18.495 0.000000 18.49462 
1 1 1   12   -9   16 o  333.573   9.1589  1277.19   69.971  1276.38   97.916  1278.03  100.027  333.243   12.841  333.440   13.111 -0.1964417 18.35222 
1 1 1   12   -9   17 o  329.972   9.0690  1249.81   68.537  1227.82   95.892  1272.77   97.993  326.819   12.824  332.754   12.870 -5.935059 18.16861 
1 1 1   12   -9   18 o  246.559   7.6672  697.847   43.284  721.386   60.295  672.818   62.175  250.526   10.522  241.881   11.244 8.645081 15.39894 
1 1 1   12   -9   19 o  1194.53   27.315 16477.61  748.005 16550.78  1056.62 16404.09  1059.06  1192.13   38.714  1186.70   38.983 5.429932 54.94037 
1 1 1   12   -9   20 o  439.621   11.120  2219.77  111.983  2205.21  157.248  2234.76  159.512  437.734   15.696  440.647   15.816 -2.913391 22.28256 
1 1 1   12   -9   21 o  693.545   16.322  5532.72  259.500  5432.40  365.738  5634.42  368.251  685.599   23.304  698.311   23.035 -12.71155 32.76735 
1 1 1   12   -9   22 o  292.805   8.4009  984.612   56.332  1047.51   78.704  918.547   80.663  301.782   11.397  282.464   12.488 19.31793 16.90666 
1 1 1   12   -9   23 o  181.567   6.6471  378.693   27.621  380.501   38.185  376.709   40.002  181.821   9.1909  180.869   9.6829 0.9520721 13.35030 
1 1 1   12   -9   24 o   84.653   8.2553   83.046   15.817   83.046   15.817   0.0000   0.0000   84.653   8.2553  ?   ?  0.000000 8.255336 
1 1 1   12   -9   25 o  316.108   12.299  1151.71   88.957  1151.71   88.957   0.0000   0.0000  316.108   12.299  ?   ?  0.000000 12.29912 
1 1 1   12   -9   26 o  524.495   12.832  3169.47  154.288  3170.53  216.992  3168.38  219.421  522.945   18.128  522.699   18.340 0.2465820 25.78715 
1 1 1   12   -9   27 o  133.995   8.4836  207.155   25.926  207.155   25.926   0.0000   0.0000  133.995   8.4836  ?   ?  0.000000 8.483555 
1 1 1   12   -9   28 o   71.720   6.0216   59.462   9.8091   55.953   13.404   63.509   14.393   69.231   8.6326   73.819   8.6705 -4.588356 12.23519 
1 1 1   12   -9   29 o  157.727   9.3059  287.282   33.499   0.0000   0.0000  287.282   33.499  ?   ?   157.727   9.3059 0.000000 9.305928 
1 1 1   12   -9   30 o  250.321   11.072  724.190   63.377   0.0000   0.0000  724.190   63.377  ?   ?   250.321   11.072 0.000000 11.07156 
1 1 1   12   -9   31 o  240.427   10.895  668.646   59.892   0.0000   0.0000  668.646   59.892  ?   ?   240.427   10.895 0.000000 10.89472 
1 1 1   12   -9   32 o  160.471   6.4480  296.470   23.672  296.727   32.650  296.186   34.371  160.218   8.9247  159.996   9.4126 0.2221375 12.97102 
1 1 1   12   -9   33 o  297.542   8.4933  1021.19   57.873  961.816   80.584  1084.43   83.167  287.777   12.243  305.711   11.890 -17.93408 17.06618 
1 1 1   12   -9   34 o   92.725   6.1604   99.300   13.021   95.454   17.387  104.210   19.648   90.594   8.4702   94.579   9.1770 -3.985298 12.48850 
1 1 1   12   -9   35 o  366.779   9.7704  1556.60   82.078  1449.55  114.684  1669.01  117.520  352.075   14.239  378.161   13.578 -26.08624 19.67495 
1 1 1   12   -9   36 o  224.018   7.4414  579.099   38.162  606.462   53.002  549.640   54.993  228.608   10.139  217.354   11.073 11.25410 15.01367 
1 1 1   12   -9   37 o  130.735   9.0132  198.653   26.847  198.653   26.847   0.0000   0.0000  130.735   9.0132  ?   ?  0.000000 9.013174 
1 1 1   12   -9   38 o  144.248   9.1700  242.036   30.167  242.036   30.167   0.0000   0.0000  144.248   9.1700  ?   ?  0.000000 9.170038 
1 1 1   12   -9   39 o   97.010   6.4580  109.034   14.280  106.108   20.041  112.052   20.354   95.145   9.3069   97.826   9.1833 -2.680206 13.07487 
1 1 1   12   -9   40 o   22.437   8.8547   3.3145   6.7172   10.696   10.605  -1.6303   8.6803   32.256   11.443   21.431   9.3560 10.82505 14.78126 
1 1 1   12   -9   41 f  103.448   6.8861  124.545   16.237  115.862   21.363  136.423   24.986   99.073   9.5233  107.330   10.281 -8.257545 14.01366 
1 1 1   12   -9   42 o   65.469   13.096   53.185   18.967   0.0000   0.0000   53.185   18.967  ?   ?    65.469   13.096 0.000000 13.09551 
1 1 1   12   -9   43 o   94.624   11.020  108.266   23.457   0.0000   0.0000  108.266   23.457  ?   ?    94.624   11.020 0.000000 11.01978 
1 1 1   12   -9   44 o  102.924   9.0530  126.535   21.143  126.535   21.143   0.0000   0.0000  102.924   9.0530  ?   ?  0.000000 9.053006 
1 1 1   12   -9   45 o   45.280   9.4777   25.391   9.5219   17.705   11.795   39.773   16.135   37.952   12.061   55.620   12.905 -17.66880 17.66305 
1 1 1   12   -9   46 o   32.266   11.751   11.317   11.266   17.239   18.480   7.8136   14.213   39.496   14.923   31.753   12.764 7.743389 19.63683 
1 1 1   12   -9   47 o   33.982   11.844   13.733   11.325   13.944   18.430   13.604   14.356   37.203   14.672   35.151   13.180 2.052433 19.72225 
1 1 1   12   -9   48 o   97.083   7.9812  114.228   17.606  127.503   25.670  102.437   24.193   99.900   11.413   88.816   12.205 11.08357 16.70984 
1 1 1   12   -9   50 o   65.901   9.8643   55.680   14.445   69.213   21.703   44.918   19.354   70.131   13.990   55.358   14.917 14.77225 20.45076 
1 1 1   12   -9   51 o   33.348   11.448   14.468   10.565   0.8537   16.156   24.638   13.964   28.266   12.535   41.637   13.109 -13.37091 18.13774 
1 1 1   12   -9   52 f   27.889   13.001  -8.2916   20.342   0.0000   0.0000  -8.2916   20.342  ?   ?    27.889   13.001 0.000000 13.00094 
1 1 1   12   -8    0 o  1182.50   27.012 16099.79  732.257 14818.39  1034.76 17385.20  1036.38  1130.77   39.981  1225.88   36.920 -95.10645 54.42029 
1 1 1   12   -8    1 o  1113.54   36.380 14341.03  927.431 14341.03  927.431   0.0000   0.0000  1113.54   36.380  ?   ?  0.000000 36.37978 
1 1 1   12   -8    2 o  283.251   8.6520  920.890   56.115  915.452   78.734  926.505   79.998  282.220   12.198  283.914   12.320 -1.694061 17.33765 
1 1 1   12   -8    3 o  328.215   13.356  1238.11  100.285   0.0000   0.0000  1238.11  100.285  ?   ?   328.215   13.356 0.000000 13.35628 
1 1 1   12   -8    4 o  783.008   18.380  7041.61  329.914  6847.12  466.000  7237.05  467.140  770.853   26.409  792.625   25.743 -21.77246 36.88012 
1 1 1   12   -8    5 o  537.718   18.815  3325.22  231.571  3325.22  231.571   0.0000   0.0000  537.718   18.815  ?   ?  0.000000 18.81484 
1 1 1   12   -8    6 o  1503.80   48.805 26316.50  1680.27 26316.50  1680.27   0.0000   0.0000  1503.80   48.805  ?   ?  0.000000 48.80508 
1 1 1   12   -8    7 o  399.830   14.934  1837.41  136.640  1837.41  136.640   0.0000   0.0000  399.830   14.934  ?   ?  0.000000 14.93371 
1 1 1   12   -8    8 o  846.648   27.982  8263.96  542.349  8263.96  542.349   0.0000   0.0000  846.648   27.982  ?   ?  0.000000 27.98166 
1 1 1   12   -8    9 o  859.728   19.977  8492.60  393.715  8408.99  555.964  8576.71  557.632  853.963   28.439  862.482   28.241 -8.519165 40.07932 
1 1 1   12   -8   10 o  246.847   7.8554  699.401   44.396  712.671   62.133  685.559   63.458  249.022   10.910  244.202   11.367 4.820236 15.75558 
1 1 1   12   -8   11 o  1014.12   23.349 11827.71  542.828 12103.48  766.760 11550.61  768.593  1023.73   32.714  999.847   33.580 23.88080 46.88094 
1 1 1   12   -8   12 o  431.869   11.066  2140.85  109.464  2079.84  153.811  2203.46  155.820  425.352   15.801  437.846   15.549 -12.49411 22.16857 
1 1 1   12   -8   13 o  516.597   12.748  3062.09  150.971  3112.99  212.472  3010.19  214.553  520.313   17.839  511.594   18.324 8.718536 25.57346 
1 1 1   12   -8   14 o  446.583   11.354  2289.38  116.147  2332.94  163.274  2244.77  165.258  450.501   15.834  441.854   16.343 8.647247 22.75568 
1 1 1   12   -8   15 o  867.846   28.642  8690.23  569.049   0.0000   0.0000  8690.23  569.049  ?   ?   867.846   28.642 0.000000 28.64196 
1 1 1   12   -8   16 o  383.271   14.426  1688.64  126.524   0.0000   0.0000  1688.64  126.524  ?   ?   383.271   14.426 0.000000 14.42591 
1 1 1   12   -8   17 o  758.425   25.285  6632.51  439.008   0.0000   0.0000  6632.51  439.008  ?   ?   758.425   25.285 0.000000 25.28531 
1 1 1   12   -8   18 o  501.588   12.338  2887.40  141.868  2805.36  199.469  2971.38  201.815  493.775   17.650  508.226   17.347 -14.45056 24.74787 
1 1 1   12   -8   19 o  439.051   11.130  2213.44  111.930  2216.89  157.153  2209.88  159.459  439.017   15.640  438.296   15.897 0.7216492 22.30040 
1 1 1   12   -8   20 o  447.062   11.261  2295.32  115.321  2246.64  161.928  2345.42  164.273  441.855   16.013  451.489   15.896 -9.633728 22.56322 
1 1 1   12   -8   21 o  373.188   9.7473  1599.20   83.318  1364.80  116.655  1843.28  119.039  344.304   14.814  400.410   12.986 -56.10522 19.69992 
1 1 1   12   -8   22 o  315.586   8.7972  1143.69   63.582  1187.03   88.896  1098.29   90.978  321.255   12.092  308.924   12.875 12.33084 17.66303 
1 1 1   12   -8   23 o  599.614   14.393  4135.52  197.846  4201.24  278.525  4068.59  281.086  603.015   20.177  593.285   20.699 9.730225 28.90560 
1 1 1   12   -8   24 o  302.267   8.5152  1049.64   58.946  1029.95   82.262  1070.41   84.507  299.078   12.023  304.894   12.115 -5.816498 17.06783 
1 1 1   12   -8   25 o  218.590   9.9733  550.151   49.845  550.151   49.845   0.0000   0.0000  218.590   9.9733  ?   ?  0.000000 9.973294 
1 1 1   12   -8   27 o  420.237   10.732  2033.38  103.301  1999.21  144.835  2068.75  147.376  415.741   15.223  422.919   15.226 -7.177399 21.53022 
1 1 1   12   -8   28 o  172.557   9.5276  343.535   37.543   0.0000   0.0000  343.535   37.543  ?   ?   172.557   9.5276 0.000000 9.527569 
1 1 1   12   -8   29 o  596.705   14.358  4118.44  196.401  4030.28  276.429  4208.31  279.095  587.159   20.568  600.144   20.315 -12.98535 28.90970 
1 1 1   12   -8   30 o  300.996   8.5509  1043.06   58.943  1076.78   82.314  1007.58   84.442  305.225   11.786  295.082   12.511 10.14304 17.18853 
1 1 1   12   -8   31 o  492.904   17.623  2837.29  198.814   0.0000   0.0000  2837.29  198.814  ?   ?   492.904   17.623 0.000000 17.62324 
1 1 1   12   -8   32 o  436.651   16.020  2224.75  160.087   0.0000   0.0000  2224.75  160.087  ?   ?   436.651   16.020 0.000000 16.01983 
1 1 1   12   -8   33 o  102.754   6.1308  121.785   14.376  109.527   19.265  137.188   21.595   97.092   8.7491  108.752   8.7354 -11.66015 12.36340 
1 1 1   12   -8   34 o  131.543   6.2597  199.419   18.822  190.505   25.534  210.027   27.856  128.229   8.7384  134.612   9.0798 -6.383209 12.60170 
1 1 1   12   -8   35 o  226.695   7.4266  592.584   38.543  596.031   53.460  588.853   55.620  226.729   10.312  225.232   10.804 1.497345 14.93536 
1 1 1   12   -8   36 o  293.724   8.5165  996.770   57.285  988.576   79.809  1005.48   82.274  291.392   11.973  293.773   12.243 -2.380920 17.12461 
1 1 1   12   -8   37 o  101.990   6.4828  120.261   15.079  130.917   20.873  108.631   21.806  106.088   8.6579   96.315   10.023 9.773499 13.24440 
1 1 1   12   -8   38 o  111.803   6.4686  144.504   16.508  139.786   22.764  149.736   23.976  109.489   9.1532  113.312   9.3121 -3.822403 13.05738 
1 1 1   12   -8   39 o  299.422   12.218  1051.59   83.687  1051.59   83.687   0.0000   0.0000  299.422   12.218  ?   ?  0.000000 12.21775 
1 1 1   12   -8   40 o  178.736   6.9474  369.827   28.412  396.750   39.244  340.168   41.189  184.423   9.3125  170.286   10.604 14.13666 14.11258 
1 1 1   12   -8   41 o   96.180   6.5916  107.526   14.446  114.688   19.832   99.432   21.084   98.811   8.8488   91.571   10.218 7.240532 13.51675 
1 1 1   12   -8   42 o  162.765   6.9064  308.193   25.711  292.681   34.697  327.084   38.290  157.506   9.6558  166.323   10.090 -8.816483 13.96567 
1 1 1   12   -8   43 o  119.044   10.406  169.490   28.114   0.0000   0.0000  169.490   28.114  ?   ?   119.044   10.406 0.000000 10.40647 
1 1 1   12   -8   44 o   77.990   11.653   74.914   20.197   0.0000   0.0000   74.914   20.197  ?   ?    77.990   11.653 0.000000 11.65341 
1 1 1   12   -8   45 o  142.139   6.7736  237.260   22.008  208.100   29.391  274.476   33.204  131.363   9.8311  151.094   9.6365 -19.73019 13.76636 
1 1 1   12   -8   46 o   87.206   8.3609   91.421   16.510   89.388   23.844   93.292   22.884   83.715   12.833   86.138   11.907 -2.422714 17.50590 
1 1 1   12   -8   47 f  102.841   11.450  133.250   26.538  133.250   26.538   0.0000   0.0000  102.841   11.450  ?   ?  0.000000 11.45026 
1 1 1   12   -8   48 o   64.405   9.6721   51.895   13.840   55.761   21.070   48.960   18.354   63.536   14.750   60.182   13.622 3.354088 20.07814 
1 1 1   12   -8   49 o   78.591   8.9354   76.423   15.813   66.997   24.600   83.060   20.643   68.278   15.998   80.080   11.581 -11.80222 19.74940 
1 1 1   12   -8   50 o   38.945   14.813   19.412   18.283   19.412   18.283   0.0000   0.0000   38.945   14.813  ?   ?  0.000000 14.81309 
1 1 1   12   -8   51 o   43.954   10.677   25.908   10.650   5.4636   14.635   48.927   15.529   29.398   12.480   60.092   11.694 -30.69437 17.10217 
1 1 1   12   -8   52 o   42.977   11.310   25.334   11.292   5.9983   13.255   76.497   21.562   28.663   12.006   73.663   13.256 -45.00080 17.88437 
1 1 1   12   -7    0 o  1231.89   40.129 17579.64  1131.75 17579.64  1131.75   0.0000   0.0000  1231.89   40.129  ?   ?  0.000000 40.12899 
1 1 1   12   -7    1 o  384.557   10.428  1697.42   91.844  1662.45  129.248  1733.08  130.534  380.300   14.854  388.318   14.690 -8.017487 20.89087 
1 1 1   12   -7    2 o  817.485   27.285  7702.33  510.619   0.0000   0.0000  7702.33  510.619  ?   ?   817.485   27.285 0.000000 27.28518 
1 1 1   12   -7    3 o  555.813   13.698  3545.04  174.537  3478.41  246.142  3612.42  247.528  549.896   19.557  560.429   19.295 -10.53253 27.47330 
1 1 1   12   -7    4 o  1030.41   23.766 12212.52  561.397 12513.41  793.348 11910.74  794.525  1040.76   33.295  1015.15   34.190 25.61456 47.72306 
1 1 1   12   -7    5 o  1094.37   25.162 13782.44  631.250 14298.77  892.227 13264.96  893.218  1112.06   35.042  1070.69   36.444 41.37659 50.55822 
1 1 1   12   -7    6 o  161.551   9.6471  300.393   35.565  300.393   35.565   0.0000   0.0000  161.551   9.6471  ?   ?  0.000000 9.647083 
1 1 1   12   -7    7 o  230.472   10.850  610.653   57.163  610.653   57.163   0.0000   0.0000  230.472   10.850  ?   ?  0.000000 10.84971 
1 1 1   12   -7    8 o  792.903   26.361  7246.38  478.490  7246.38  478.490   0.0000   0.0000  792.903   26.361  ?   ?  0.000000 26.36074 
1 1 1   12   -7    9 o  747.704   24.970  6440.78  427.400  6440.78  427.400   0.0000   0.0000  747.704   24.970  ?   ?  0.000000 24.96982 
1 1 1   12   -7   10 o  432.597   15.742  2151.24  155.857  2151.24  155.857   0.0000   0.0000  432.597   15.742  ?   ?  0.000000 15.74237 
1 1 1   12   -7   11 o  325.323   9.1262  1214.69   67.994  1143.35   95.394  1288.37   96.942  315.383   13.224  334.857   12.651 -19.47430 18.30076 
1 1 1   12   -7   12 o  889.700   20.600  9096.93  420.164  9025.23  593.289  9169.08  595.119  884.527   29.299  891.583   29.156 -7.055847 41.33417 
1 1 1   12   -7   13 o  657.618   15.647  4964.53  235.894  4960.35  332.570  4968.76  334.648  656.472   22.130  657.015   22.251 -0.5421753 31.38221 
1 1 1   12   -7   14 o  514.997   12.695  3043.12  149.875  3025.48  210.906  3061.11  213.022  512.929   17.964  515.937   18.038 -3.008423 25.45757 
1 1 1   12   -7   15 o  983.216   22.530 11117.31  507.822 10554.26  717.006 11684.03  719.337  955.690   32.776  1005.97   31.230 -50.27509 45.27216 
1 1 1   12   -7   16 o  942.691   30.960 10263.36  668.157   0.0000   0.0000 10263.36  668.157  ?   ?   942.691   30.960 0.000000 30.95990 
1 1 1   12   -7   17 o  1065.91   34.827 13150.32  849.876   0.0000   0.0000 13150.32  849.876  ?   ?   1065.91   34.827 0.000000 34.82729 
1 1 1   12   -7   18 o  256.756   11.308  757.840   66.393   0.0000   0.0000  757.840   66.393  ?   ?   256.756   11.308 0.000000 11.30762 
1 1 1   12   -7   19 o  808.284   18.877  7511.03  349.782  7825.28  493.428  7193.61  495.913  823.476   26.171  789.237   27.451 34.23846 37.92762 
1 1 1   12   -7   20 o  1302.36   29.714 19603.47  887.140 19630.01  1253.29 19576.82  1255.92  1297.15   42.203  1295.31   42.352 1.840332 59.78946 
1 1 1   12   -7   21 o  733.233   17.189  6181.98  288.926  6153.43  407.315  6210.90  409.904  729.975   24.374  733.370   24.415 -3.395508 34.49964 
1 1 1   12   -7   22 o  195.269   6.8786  437.854   30.743  446.053   42.557  428.905   44.461  196.933   9.4542  193.055   10.081 3.877716 13.82064 
1 1 1   12   -7   23 o  601.169   14.390  4155.46  198.318  4111.16  279.130  4200.61  281.816  596.669   20.437  603.138   20.412 -6.468872 28.88428 
1 1 1   12   -7   24 o  1010.95   23.333 11833.03  540.744 11854.19  763.312 11811.71  766.150  1006.24   33.135  1004.32   33.323 1.925842 46.99353 
1 1 1   12   -7   25 o  174.749   9.1086  351.625   36.363  351.625   36.363   0.0000   0.0000  174.749   9.1086  ?   ?  0.000000 9.108603 
1 1 1   12   -7   26 o  225.112   10.085  583.601   51.915  583.601   51.915   0.0000   0.0000  225.112   10.085  ?   ?  0.000000 10.08543 
1 1 1   12   -7   27 o  376.371   13.911  1635.83  119.818  1635.83  119.818   0.0000   0.0000  376.371   13.911  ?   ?  0.000000 13.91083 
1 1 1   12   -7   28 o  151.207   9.1545  263.827   31.584   0.0000   0.0000  263.827   31.584  ?   ?   151.207   9.1545 0.000000 9.154537 
1 1 1   12   -7   29 o  354.627   9.4766  1447.98   76.972  1407.90  107.613  1489.97  110.142  348.879   13.481  358.936   13.409 -10.05643 19.01392 
1 1 1   12   -7   30 o   86.510   5.9335   86.329   11.696   73.501   15.918  101.380   17.243   79.438   8.8936   93.551   8.1204 -14.11285 12.04308 
1 1 1   12   -7   31 o  179.985   6.6474  372.700   27.380  367.366   37.864  378.546   39.640  178.373   9.2918  181.032   9.5859 -2.659393 13.35014 
1 1 1   12   -7   32 o  144.048   9.3499  240.128   30.709   0.0000   0.0000  240.128   30.709  ?   ?   144.048   9.3499 0.000000 9.349896 
1 1 1   12   -7   33 o  228.256   10.766  603.415   56.175   0.0000   0.0000  603.415   56.175  ?   ?   228.256   10.766 0.000000 10.76578 
1 1 1   12   -7   34 o  338.972   9.2941  1327.03   72.154  1328.57  100.778  1325.42  103.353  337.942   13.033  337.404   13.389 0.5380554 18.68457 
1 1 1   12   -7   35 o   91.340   6.3811   96.433   13.277   89.070   18.221  104.768   19.387   87.351   9.2392   94.849   9.0250 -7.498215 12.91565 
1 1 1   12   -7   36 o  476.473   12.017  2639.49  131.151  2612.94  183.983  2666.93  187.006  470.696   17.079  475.456   17.185 -4.760223 24.22863 
1 1 1   12   -7   37 o  143.957   6.5474  239.114   21.551  243.686   29.692  234.025   31.329  144.913   8.9820  141.857   9.6919 3.056015 13.21395 
1 1 1   12   -7   38 o   52.326   8.0770   32.356   9.3772   36.437   13.071   28.027   13.461   55.083   10.737   48.097   12.194 6.986233 16.24694 
1 1 1   12   -7   39 o   95.357   9.1605  106.365   19.779  106.365   19.779   0.0000   0.0000   95.357   9.1605  ?   ?  0.000000 9.160455 
1 1 1   12   -7   40 o   33.014   11.655   11.270   10.990   11.270   10.990   0.0000   0.0000   33.014   11.655  ?   ?  0.000000 11.65488 
1 1 1   12   -7   41 o  199.522   7.1857  461.765   32.813  466.462   45.229  456.546   47.678  199.473   9.9220  197.030   10.595 2.443146 14.51519 
1 1 1   12   -7   42 f   87.128   6.6527   88.514   13.187   97.798   18.116   78.049   19.234   91.057   8.7875   80.693   10.658 10.36349 13.81346 
1 1 1   12   -7   43 o   67.137   7.8446   53.362   11.846   54.868   14.622   50.486   20.208   67.535   9.7245   63.189   14.287 4.346523 17.28226 
1 1 1   12   -7   44 o   75.648   11.776   70.513   19.757   0.0000   0.0000   70.513   19.757  ?   ?    75.648   11.776 0.000000 11.77589 
1 1 1   12   -7   45 o   33.124   13.354   7.8820   15.605   0.0000   0.0000   7.8820   15.605  ?   ?    33.124   13.354 0.000000 13.35382 
1 1 1   12   -7   46 o   42.731   10.772   23.101   10.547   23.101   10.547   0.0000   0.0000   42.731   10.772  ?   ?  0.000000 10.77204 
1 1 1   12   -7   47 o  118.705   7.4406  168.002   20.146  171.473   28.807  164.680   28.185  117.466   10.819  115.111   10.807 2.355621 15.29193 
1 1 1   12   -7   48 o   80.231   11.811   82.786   21.074   0.0000   0.0000   82.786   21.074  ?   ?    80.231   11.811 0.000000 11.81089 
1 1 1   12   -7   49 o   96.717   7.6838  113.136   16.896   83.090   24.469  140.519   23.360   78.103   14.189  106.261   9.6961 -28.15893 17.18545 
1 1 1   12   -7   50 o   59.350   10.634   45.749   13.936   41.058   22.618   48.620   17.694   52.028   16.719   59.319   13.337 -7.290833 21.38701 
1 1 1   12   -7   51 o   31.471   12.468   10.346   13.366   10.346   13.366   0.0000   0.0000   31.471   12.468  ?   ?  0.000000 12.46825 
1 1 1   12   -7   52 o   36.889   11.987   18.572   11.606   18.572   11.606   0.0000   0.0000   36.889   11.987  ?   ?  0.000000 11.98676 
1 1 1   12   -6    0 o  314.385   9.1972  1134.44   66.214  1090.35   93.314  1179.17   93.971  307.978   13.248  320.327   12.823 -12.34821 18.43709 
1 1 1   12   -6    1 o  362.198   10.022  1505.78   83.133  1473.78  117.092  1538.30  118.051  358.069   14.293  365.849   14.102 -7.779114 20.07906 
1 1 1   12   -6    2 o  451.814   16.640  2347.09  172.058   0.0000   0.0000  2347.09  172.058  ?   ?   451.814   16.640 0.000000 16.64021 
1 1 1   12   -6    3 o  365.798   10.064  1535.92   84.315  1462.69  118.541  1610.90  119.949  356.684   14.528  374.385   14.001 -17.70142 20.17596 
1 1 1   12   -6    4 o   53.462   6.9115   33.318   8.2727   30.709   11.497   36.119   11.913   50.837   10.220   55.303   9.7526 -4.466240 14.12674 
1 1 1   12   -6    5 o  907.247   21.079  9464.09  438.407  9481.50  619.479  9446.62  620.526  906.175   29.861  904.482   29.968 1.693787 42.30592 
1 1 1   12   -6    6 o  889.630   20.699  9099.66  422.137  9334.85  596.585  8863.83  597.398  899.269   28.977  876.088   29.789 23.18091 41.55735 
1 1 1   12   -6    7 o  516.432   12.834  3060.66  151.937  2862.91  214.375  3260.25  215.371  498.779   18.782  532.429   17.670 -33.64966 25.78725 
1 1 1   12   -6    8 o  1318.12   42.912 20200.78  1294.97 20200.78  1294.97   0.0000   0.0000  1318.12   42.912  ?   ?  0.000000 42.91227 
1 1 1   12   -6    9 o  469.229   16.830  2532.02  180.740  2532.02  180.740   0.0000   0.0000  469.229   16.830  ?   ?  0.000000 16.82959 
1 1 1   12   -6   10 o  283.771   11.959  925.559   77.625  925.559   77.625   0.0000   0.0000  283.771   11.959  ?   ?  0.000000 11.95934 
1 1 1   12   -6   11 f  161.745   9.4294  301.065   34.812  301.065   34.812   0.0000   0.0000  161.745   9.4294  ?   ?  0.000000 9.429379 
1 1 1   12   -6   12 o  367.620   9.9009  1551.17   83.364  1518.20  117.145  1584.99  118.658  363.435   14.087  371.363   13.963 -7.928436 19.83450 
1 1 1   12   -6   13 o  235.703   7.6284  637.693   41.164  630.162   57.558  645.578   58.896  234.141   10.752  236.986   10.870 -2.845444 15.28915 
1 1 1   12   -6   14 o  690.752   16.369  5478.27  259.207  5605.10  365.540  5350.00  367.618  697.771   22.883  681.600   23.563 16.17120 32.84535 
1 1 1   12   -6   15 o  1144.22   37.195 15153.98  974.349 15153.98  974.349   0.0000   0.0000  1144.22   37.195  ?   ?  0.000000 37.19485 
1 1 1   12   -6   16 o  592.241   14.285  4025.76  193.939  4104.28  273.191  3945.98  275.365  597.276   19.980  585.568   20.545 11.70782 28.65853 
1 1 1   12   -6   17 o  315.261   8.8543  1140.74   63.928  1128.83   89.332  1153.23   91.525  313.405   12.459  316.768   12.629 -3.363525 17.74002 
1 1 1   12   -6   18 o  863.594   28.516  8608.76  563.771   0.0000   0.0000  8608.76  563.771  ?   ?   863.594   28.516 0.000000 28.51610 
1 1 1   12   -6   19 o  1605.31   52.361 30211.02  1924.36   0.0000   0.0000 30211.02  1924.36  ?   ?   1605.31   52.361 0.000000 52.36124 
1 1 1   12   -6   20 o  870.277   20.187  8712.39  402.746  8876.36  568.236  8546.87  570.910  876.468   28.318  859.861   29.004 16.60748 40.53595 
1 1 1   12   -6   21 o  255.543   7.8221  749.664   45.769  811.161   63.749  684.240   65.753  265.671   10.488  243.873   11.796 21.79819 15.78428 
1 1 1   12   -6   22 o  743.406   17.520  6356.96  298.576  6735.84  420.928  5973.27  423.587  763.678   24.074  718.708   25.751 44.96973 35.25122 
1 1 1   12   -6   23 f  644.351   15.324  4774.33  226.350  4805.46  318.708  4742.65  321.525  645.076   21.582  640.766   21.921 4.309692 30.76212 
1 1 1   12   -6   24 o  278.647   11.350  893.381   72.349  893.381   72.349   0.0000   0.0000  278.647   11.350  ?   ?  0.000000 11.34983 
1 1 1   12   -6   25 o  369.200   9.8063  1566.62   82.924  1642.20  115.977  1487.56  118.613  377.569   13.420  359.186   14.434 18.38351 19.70936 
1 1 1   12   -6   26 o   98.786   5.9600  112.362   13.434  111.315   18.309  113.583   19.774   98.122   8.2147   99.062   8.7988 -0.9393311 12.03746 
1 1 1   12   -6   28 o  159.390   8.8340  292.880   32.152  292.880   32.152   0.0000   0.0000  159.390   8.8340  ?   ?  0.000000 8.833961 
1 1 1   12   -6   29 o  183.156   9.2237  386.801   38.603  386.801   38.603   0.0000   0.0000  183.156   9.2237  ?   ?  0.000000 9.223714 
1 1 1   12   -6   30 o   98.541   5.9040  111.877   13.276  118.901   18.266  104.011   19.329  101.398   7.9207   94.659   9.0163 6.738602 12.00128 
1 1 1   12   -6   31 o  215.711   7.1766  535.360   35.439  546.666   48.979  522.937   51.343  217.624   9.8430  212.725   10.561 4.898865 14.43705 
1 1 1   12   -6   32 o  328.322   9.0083  1242.52   67.738  1168.93   94.469  1320.39   97.179  317.477   13.008  337.575   12.579 -20.09851 18.09539 
1 1 1   12   -6   33 o  170.034   9.7057  334.585   37.675   0.0000   0.0000  334.585   37.675  ?   ?   170.034   9.7057 0.000000 9.705704 
1 1 1   12   -6   34 o  337.176   13.370  1323.06  103.137   0.0000   0.0000  1323.06  103.137  ?   ?   337.176   13.370 0.000000 13.36967 
1 1 1   12   -6   35 o  261.012   11.104  790.494   66.292  790.494   66.292   0.0000   0.0000  261.012   11.104  ?   ?  0.000000 11.10442 
1 1 1   12   -6   36 o   72.477   6.8145   60.996   11.189   72.253   15.359   48.264   16.334   78.657   8.6611   63.529   11.645 15.12771 14.51256 
1 1 1   12   -6   37 o  139.837   6.5104  225.602   20.813  235.092   28.634  214.972   30.305  142.375   8.8162  135.933   9.7907 6.442108 13.17506 
1 1 1   12   -6   38 o  186.494   6.9438  401.486   29.635  392.281   40.836  411.728   43.074  183.717   9.7306  188.150   10.023 -4.432953 13.96910 
1 1 1   12   -6   39 o  205.660   7.2333  488.774   34.049  502.341   47.028  473.826   49.363  207.767   9.9022  201.508   10.724 6.259171 14.59685 
1 1 1   12   -6   40 o  250.547   7.8791  727.429   45.199  710.760   62.551  745.641   65.384  246.341   11.105  252.211   11.338 -5.870117 15.87007 
1 1 1   12   -6   41 o  135.602   9.0635  215.103   28.013  215.103   28.013   0.0000   0.0000  135.602   9.0635  ?   ?  0.000000 9.063501 
1 1 1   12   -6   42 o  162.936   9.3782  311.936   34.882  311.936   34.882   0.0000   0.0000  162.936   9.3782  ?   ?  0.000000 9.378155 
1 1 1   12   -6   43 o  154.259   6.6951  277.066   23.620  263.913   32.243  292.300   34.699  149.390   9.4634  157.137   9.6794 -7.747314 13.53689 
1 1 1   12   -6   44 o   70.560   7.4305   58.861   11.839   39.004   15.129   90.233   19.016   55.819   12.167   86.697   9.7360 -30.87777 15.58285 
1 1 1   12   -6   45 o  121.946   10.417  179.974   28.843   0.0000   0.0000  179.974   28.843  ?   ?   121.946   10.417 0.000000 10.41710 
1 1 1   12   -6   46 o   53.313   13.405   37.002   16.364   0.0000   0.0000   37.002   16.364  ?   ?    53.313   13.405 0.000000 13.40476 
1 1 1   12   -6   47 o   80.081   11.898   81.395   21.180   0.0000   0.0000   81.395   21.180  ?   ?    80.081   11.898 0.000000 11.89793 
1 1 1   12   -6   48 o   67.375   9.2935   56.201   13.972   64.299   20.923   49.682   18.771   69.415   13.635   60.707   13.802 8.708591 19.40105 
1 1 1   12   -6   49 o   98.200   7.8779  116.806   17.586  130.017   25.243  104.348   24.514  101.097   11.073   89.502   12.270 11.59435 16.52747 
1 1 1   12   -6   50 o   43.077   11.666   24.841   11.802   18.395   18.459   29.298   15.349   38.713   14.845   45.895   13.612 -7.182720 20.14101 
1 1 1   12   -6   51 o   17.766   8.1124  -3.7141   7.3519  -6.1097   9.1834   0.5614   12.269   19.017   8.8206   25.316   11.086 -6.299011 14.16687 
1 1 1   12   -6   52 o   57.698   12.967   46.966   16.732   46.966   16.732   0.0000   0.0000   57.698   12.967  ?   ?  0.000000 12.96681 
1 1 1   12   -5    0 o  619.988   15.057  4412.16  213.998  4228.46  302.543  4596.08  302.734  606.085   21.810  632.019   20.923 -25.93420 30.22379 
1 1 1   12   -5    1 o  703.853   23.855  5706.12  384.361   0.0000   0.0000  5706.12  384.361  ?   ?   703.853   23.855 0.000000 23.85535 
1 1 1   12   -5    2 o  603.316   14.684  4178.42  203.095  4066.82  286.655  4290.91  287.787  594.362   21.072  610.596   20.589 -16.23462 29.46058 
1 1 1   12   -5    3 o  559.200   13.789  3589.32  176.771  3529.83  249.293  3649.49  250.696  553.799   19.668  563.144   19.448 -9.345825 27.65947 
1 1 1   12   -5    4 o  890.986   20.689  9129.68  422.580  8434.95  596.809  9828.20  598.430  854.214   30.526  922.678   28.326 -68.46350 41.64335 
1 1 1   12   -5    5 o  1151.63   26.458 15288.04  698.507 15539.47  987.259 15036.03  988.419  1157.28   37.262  1138.11   37.937 19.17224 53.17576 
1 1 1   12   -5    6 o  390.449   10.474  1750.27   93.668  1765.79  132.059  1734.56  132.879  391.867   14.727  388.363   14.953 3.504150 20.98736 
1 1 1   12   -5    7 o  1272.69   29.143 18697.93  850.263 19455.43  1202.07 17939.46  1202.84  1293.32   40.594  1241.07   42.340 52.25415 58.65612 
1 1 1   12   -5    8 o  125.310   6.4651  180.528   18.509  178.173   25.945  182.970   26.414  124.296   9.1697  125.964   9.2110 -1.667702 12.99714 
1 1 1   12   -5    9 o  533.557   13.188  3267.70  161.307  3283.77  227.639  3251.48  228.610  534.173   18.618  531.517   18.792 2.656128 26.45271 
1 1 1   12   -5   10 o  768.438   25.634  6810.49  450.936  6810.49  450.936   0.0000   0.0000  768.438   25.634  ?   ?  0.000000 25.63390 
1 1 1   12   -5   11 o  1465.53   47.695 25058.92  1600.26 25058.92  1600.26   0.0000   0.0000  1465.53   47.695  ?   ?  0.000000 47.69526 
1 1 1   12   -5   12 o  1121.67   36.581 14571.89  939.364 14571.89  939.364   0.0000   0.0000  1121.67   36.581  ?   ?  0.000000 36.58063 
1 1 1   12   -5   13 o  645.545   21.843  4797.23  322.790  4797.23  322.790   0.0000   0.0000  645.545   21.843  ?   ?  0.000000 21.84341 
1 1 1   12   -5   14 o  120.279   6.2564  166.316   17.192  141.416   23.734  193.800   24.935  110.641   9.4478  129.727   8.4304 -19.08605 12.66225 
1 1 1   12   -5   15 o  181.643   6.8324  378.832   28.400  366.265   39.485  392.301   40.878  178.441   9.6887  184.693   9.6887 -6.251495 13.70189 
1 1 1   12   -5   16 f  667.917   15.890  5121.74  243.304  5275.06  342.940  4966.36  345.241  676.968   22.128  656.732   22.967 20.23584 31.89220 
1 1 1   12   -5   17 o  1180.32   26.975 16046.24  729.887 16185.17  1031.00 15906.66  1033.43  1181.99   38.099  1171.62   38.529 10.36462 54.18514 
1 1 1   12   -5   18 o  696.665   16.426  5573.72  262.341  5515.04  369.710  5633.23  372.315  691.928   23.341  699.323   23.256 -7.395325 32.94937 
1 1 1   12   -5   19 o  1124.51   36.707 14658.05  944.987   0.0000   0.0000 14658.05  944.987  ?   ?   1124.51   36.707 0.000000 36.70663 
1 1 1   12   -5   20 o  1241.26   40.477 17918.39  1150.23   0.0000   0.0000 17918.39  1150.23  ?   ?   1241.26   40.477 0.000000 40.47672 
1 1 1   12   -5   21 o  374.547   14.182  1613.30  121.555   0.0000   0.0000  1613.30  121.555  ?   ?   374.547   14.182 0.000000 14.18245 
1 1 1   12   -5   22 o  256.886   7.7989  757.586   45.874  739.836   63.705  776.704   66.113  253.657   10.981  259.902   11.122 -6.244522 15.62987 
1 1 1   12   -5   23 o  911.012   29.955  9631.13  624.735  9631.13  624.735   0.0000   0.0000  911.012   29.955  ?   ?  0.000000 29.95459 
1 1 1   12   -5   24 o   98.044   6.0265  110.659   13.480  123.841   18.383   95.327   19.825  103.603   7.7972   90.615   9.6943 12.98782 12.44090 
1 1 1   12   -5   25 o  749.066   17.574  6469.86  301.787  6467.85  425.242  6471.90  428.358  746.326   24.890  746.491   25.067 -0.1651001 35.32468 
1 1 1   12   -5   26 o  170.776   9.5747  336.056   37.334   0.0000   0.0000  336.056   37.334  ?   ?   170.776   9.5747 0.000000 9.574677 
1 1 1   12   -5   27 o  416.888   10.690  1999.82  102.082  1993.33  142.873  2006.59  145.907  415.428   15.027  416.752   15.298 -1.323700 21.44390 
1 1 1   12   -5   28 o  455.228   11.434  2387.20  119.234  2335.78  167.076  2440.55  170.212  449.160   16.253  459.151   16.196 -9.991119 22.94505 
1 1 1   12   -5   29 o  485.184   17.042  2731.92  189.258  2731.92  189.258   0.0000   0.0000  485.184   17.042  ?   ?  0.000000 17.04213 
1 1 1   12   -5   30 f  201.228   9.6120  467.092   44.212  467.092   44.212   0.0000   0.0000  201.228   9.6120  ?   ?  0.000000 9.611999 
1 1 1   12   -5   31 o   64.008   6.2616   47.501   9.0706   43.609   11.994   52.701   13.863   60.936   8.8444   67.037   9.2686 -6.100891 12.81133 
1 1 1   12   -5   32 o  530.869   13.020  3261.98  158.448  3194.02  222.513  3331.89  225.680  522.361   18.611  533.608   18.477 -11.24701 26.22549 
1 1 1   12   -5   33 o  226.491   7.3850  590.737   38.293  594.256   53.038  586.907   55.344  226.682   10.233  225.169   10.753 1.512909 14.84359 
1 1 1   12   -5   34 o  140.591   9.3504  229.033   29.965   0.0000   0.0000  229.033   29.965  ?   ?   140.591   9.3504 0.000000 9.350442 
1 1 1   12   -5   35 o   32.963   10.918   11.960   9.6094   0.0000   0.0000   11.960   9.6094  ?   ?    32.963   10.918 0.000000 10.91822 
1 1 1   12   -5   36 o  142.239   6.4334  233.248   20.923  237.032   28.762  228.995   30.494  143.032   8.8147  140.449   9.5274 2.582367 12.97963 
1 1 1   12   -5   37 o   99.646   6.3896  114.747   14.519  119.043   20.113  110.073   20.980  101.148   8.7605   97.092   9.5495 4.055099 12.95914 
1 1 1   12   -5   38 f  236.883   7.6406  648.177   41.438  663.154   57.366  631.836   59.920  238.794   10.505  232.827   11.260 5.967560 15.39933 
1 1 1   12   -5   39 o  126.680   6.4738  185.416   18.738  186.485   25.753  184.213   27.315  126.595   8.9311  125.683   9.5519 0.9121552 13.07683 
1 1 1   12   -5   40 o   76.055   6.8003   67.302   11.732   63.266   16.324   71.613   16.871   73.078   10.007   77.910   9.6523 -4.831451 13.90337 
1 1 1   12   -5   41 o  175.148   6.8970  355.353   27.639  371.865   37.996  336.797   40.277  178.413   9.3222  169.367   10.424 9.046143 13.98454 
1 1 1   12   -5   42 o   49.856   11.189   30.441   12.473   30.441   12.473   0.0000   0.0000   49.856   11.189  ?   ?  0.000000 11.18872 
1 1 1   12   -5   43 o  129.050   8.9803  196.418   26.402  196.418   26.402   0.0000   0.0000  129.050   8.9803  ?   ?  0.000000 8.980328 
1 1 1   12   -5   44 o   63.921   9.8699   49.505   13.998   49.505   13.998   0.0000   0.0000   63.921   9.8699  ?   ?  0.000000 9.869851 
1 1 1   12   -5   45 o  108.639   9.1673  141.185   22.618  141.185   22.618   0.0000   0.0000  108.639   9.1673  ?   ?  0.000000 9.167308 
1 1 1   12   -5   46 o   76.833   11.761   73.828   20.057   0.0000   0.0000   73.828   20.057  ?   ?    76.833   11.761 0.000000 11.76108 
1 1 1   12   -5   47 o  152.115   10.733  285.462   37.186   0.0000   0.0000  285.462   37.186  ?   ?   152.115   10.733 0.000000 10.73266 
1 1 1   12   -5   48 o   40.402   9.2333   20.579   8.3645   17.020   10.137   28.174   14.807   36.572   11.112   45.942   13.300 -9.369953 17.33068 
1 1 1   12   -5   49 o   18.488   8.1094  -0.9764   6.5894   6.5620   7.8305 -19.2656   12.197   25.786   9.7201   18.503   9.0030 7.283623 13.24896 
1 1 1   12   -5   50 o   46.843   11.535   29.203   12.303   14.940   20.110   37.736   15.554   37.536   15.150   52.512   12.993 -14.97651 19.95797 
1 1 1   12   -5   51 o   60.875   8.6994   46.632   11.795   54.892   15.474   35.174   18.224   64.659   10.821   48.802   14.913 15.85733 18.42539 
1 1 1   12   -5   52 o   52.569   9.3661   35.675   10.873   27.819   14.348   46.273   16.666   44.113   13.179   57.290   12.990 -13.17681 18.50498 
1 1 1   12   -4    0 o  731.493   24.702  6165.52  413.630   0.0000   0.0000  6165.52  413.630  ?   ?   731.493   24.702 0.000000 24.70165 
1 1 1   12   -4    1 o  549.718   13.633  3468.48  171.799  3497.27  242.984  3439.70  242.938  551.289   19.256  546.709   19.415 4.580017 27.34452 
1 1 1   12   -4    2 o  1340.77   30.657 20758.39  942.298 20763.54  1332.39 20753.24  1332.83  1335.23   43.587  1334.89   43.613 0.3436279 61.65975 
1 1 1   12   -4    3 o  1432.80   32.656 23744.43  1072.63 22088.37  1516.31 25403.16  1517.54  1373.87   48.219  1475.45   44.918 -101.5818 65.89907 
1 1 1   12   -4    4 o  488.020   12.393  2735.42  138.540  2725.24  195.261  2745.75  196.597  486.617   17.532  488.441   17.586 -1.824524 24.83262 
1 1 1   12   -4    5 o  530.168   13.184  3227.04  160.232  3084.97  225.865  3370.98  227.346  517.559   19.069  541.141   18.353 -23.58221 26.46631 
1 1 1   12   -4    6 o  228.140   7.7781  597.625   40.620  584.372   57.060  611.241   57.838  225.389   11.077  230.532   10.976 -5.142776 15.59402 
1 1 1   12   -4    7 o  213.766   7.5326  524.714   36.855  507.384   51.855  542.403   52.392  209.999   10.808  217.161   10.556 -7.162445 15.10736 
1 1 1   12   -4    8 o  299.885   8.8402  1032.47   60.708  1094.49   85.606  969.740   86.104  308.555   12.126  290.345   12.969 18.21005 17.75489 
1 1 1   12   -4    9 o  679.967   16.214  5312.59  252.741  5319.54  356.994  5305.61  357.866  679.197   22.961  678.291   23.048 0.9058838 32.53349 
1 1 1   12   -4   10 o  876.801   20.408  8844.52  410.213  8913.54  579.595  8775.24  580.663  878.144   28.830  871.225   29.114 6.918823 40.97342 
1 1 1   12   -4   11 o  434.306   15.857  2169.44  157.612  2169.44  157.612   0.0000   0.0000  434.306   15.857  ?   ?  0.000000 15.85707 
1 1 1   12   -4   12 o  769.373   25.644  6826.98  451.667  6826.98  451.667   0.0000   0.0000  769.373   25.644  ?   ?  0.000000 25.64421 
1 1 1   12   -4   13 o  668.051   22.554  5140.11  344.917  5140.11  344.917   0.0000   0.0000  668.051   22.554  ?   ?  0.000000 22.55424 
1 1 1   12   -4   14 o  249.616   11.052  716.177   63.089  716.177   63.089   0.0000   0.0000  249.616   11.052  ?   ?  0.000000 11.05247 
1 1 1   12   -4   15 f  1173.08   26.783 15846.70  720.246 15598.50  1017.58 16095.87  1019.59  1160.44   38.304  1178.98   37.773 -18.54382 53.79553 
1 1 1   12   -4   16 f  1143.47   26.015 15052.27  681.947 14098.71  963.211 16010.63  965.632  1103.28   38.141  1176.50   35.845 -73.21497 52.34101 
1 1 1   12   -4   17 o  425.958   10.940  2082.71  106.737  2045.74  149.812  2120.82  152.111  421.848   15.518  429.534   15.473 -7.685394 21.91389 
1 1 1   12   -4   18 o  738.002   17.342  6255.77  293.396  6318.03  413.691  6192.77  416.170  740.520   24.402  733.073   24.800 7.447388 34.79247 
1 1 1   12   -4   19 o  849.703   19.760  8299.43  384.901  8483.98  542.961  8113.00  545.713  857.485   27.657  838.350   28.436 19.13556 39.66785 
1 1 1   12   -4   20 o  284.927   11.993  933.254   78.160   0.0000   0.0000  933.254   78.160  ?   ?   284.927   11.993 0.000000 11.99292 
1 1 1   12   -4   21 o  856.417   28.334  8476.09  555.515   0.0000   0.0000  8476.09  555.515  ?   ?   856.417   28.334 0.000000 28.33410 
1 1 1   12   -4   23 o   85.041   6.0616   83.351   11.740   84.560   15.964   81.927   17.324   85.460   8.2510   84.007   9.1429 1.453110 12.31553 
1 1 1   12   -4   24 o  235.984   7.5014  639.477   40.530  682.112   56.190  593.243   58.515  243.559   10.086  227.013   11.279 16.54590 15.13077 
1 1 1   12   -4   25 o  204.572   10.206  481.784   47.712   0.0000   0.0000  481.784   47.712  ?   ?   204.572   10.206 0.000000 10.20596 
1 1 1   12   -4   26 o  625.639   14.919  4508.85  213.977  4430.97  300.954  4588.48  304.293  618.286   21.265  629.237   21.125 -10.95117 29.97410 
1 1 1   12   -4   27 o  466.025   11.696  2500.10  124.855  2545.40  174.975  2453.11  178.214  469.288   16.289  460.544   16.909 8.744293 23.47845 
1 1 1   12   -4   28 o  490.668   12.121  2772.60  136.344  2686.58  191.153  2861.69  194.531  481.510   17.345  497.050   17.098 -15.53937 24.35559 
1 1 1   12   -4   29 o  366.105   9.6741  1542.77   81.121  1443.59  113.100  1647.86  116.418  353.320   13.991  377.646   13.469 -24.32504 19.42072 
1 1 1   12   -4   30 o  128.948   8.3810  191.968   24.641  191.968   24.641   0.0000   0.0000  128.948   8.3810  ?   ?  0.000000 8.381042 
1 1 1   12   -4   31 o   55.002   8.6050   35.628   10.495   35.628   10.495   0.0000   0.0000   55.002   8.6050  ?   ?  0.000000 8.605043 
1 1 1   12   -4   32 o  682.030   16.317  5411.42  255.116  5470.62  359.124  5351.11  362.478  680.429   23.056  672.514   23.548 7.914429 32.95595 
1 1 1   12   -4   33 o  442.599   11.289  2265.35  114.446  2289.00  160.289  2240.75  163.460  443.037   15.807  438.098   16.304 4.939178 22.70911 
1 1 1   12   -4   34 f  296.576   8.5449  1014.44   58.035  1033.67   80.675  993.816   83.546  298.542   11.811  292.521   12.487 6.021606 17.18836 
1 1 1   12   -4   35 o  161.409   9.6457  301.945   35.528   0.0000   0.0000  301.945   35.528  ?   ?   161.409   9.6457 0.000000 9.645678 
1 1 1   12   -4   36 o  106.648   9.2465  132.332   22.383   0.0000   0.0000  132.332   22.383  ?   ?   106.648   9.2465 0.000000 9.246478 
1 1 1   12   -4   37 o  193.849   7.0120  433.387   31.109  435.571   42.887  430.962   45.193  193.799   9.6840  192.628   10.271 1.170609 14.11661 
1 1 1   12   -4   38 o  147.193   6.5164  250.007   21.934  236.429   30.102  265.376   32.026  142.642   9.2554  151.149   9.2875 -8.506699 13.11182 
1 1 1   12   -4   39 o  194.398   7.0671  436.479   31.442  445.734   43.305  426.160   45.725  195.805   9.6775  191.216   10.471 4.588715 14.25828 
1 1 1   12   -4   40 o   76.912   6.6686   68.763   11.642   64.093   16.137   73.833   16.811   73.623   9.8046   79.186   9.4471 -5.562248 13.61533 
1 1 1   12   -4   41 o  132.353   6.5281  202.848   19.746  212.081   27.095  192.390   28.836  134.784   8.8174  128.040   9.9010 6.743744 13.25806 
1 1 1   12   -4   42 o  140.652   6.6065  229.549   21.242  226.451   29.211  233.026   30.947  138.900   9.2258  140.757   9.6491 -1.857162 13.34998 
1 1 1   12   -4   43 o   36.099   11.301   15.455   10.392   15.455   10.392   0.0000   0.0000   36.099   11.301  ?   ?  0.000000 11.30075 
1 1 1   12   -4   44 o  172.186   9.5394  351.858   37.508  351.858   37.508   0.0000   0.0000  172.186   9.5394  ?   ?  0.000000 9.539427 
1 1 1   12   -4   45 o   85.260   6.6273   85.380   12.852   82.252   17.766   88.813   18.614   82.615   9.5564   85.855   9.6226 -3.239754 13.56166 
1 1 1   12   -4   46 o  113.599   10.655  157.628   27.424   0.0000   0.0000  157.628   27.424  ?   ?   113.599   10.655 0.000000 10.65524 
1 1 1   12   -4   47 o   69.429   12.391   61.768   18.999   0.0000   0.0000   61.768   18.999  ?   ?    69.429   12.391 0.000000 12.39139 
1 1 1   12   -4   48 o   40.056   13.486   20.481   14.652   0.0000   0.0000   20.481   14.652  ?   ?    40.056   13.486 0.000000 13.48628 
1 1 1   12   -4   49 o   92.266   6.7976  101.670   14.277   87.956   18.198  123.619   23.024   84.122   9.6090   99.357   10.256 -15.23499 14.05378 
1 1 1   12   -4   50 o   31.815   9.5953   12.809   7.5785   8.4989   8.9681   23.574   14.174   28.130   10.443   41.741   13.216 -13.61031 16.84385 
1 1 1   12   -4   51 o   40.159   10.465   21.375   9.7301   17.334   12.663   27.202   15.205   36.300   12.531   43.831   13.662 -7.530350 18.53812 
1 1 1   12   -4   52 o   27.764   10.431   8.4984   9.0024   18.112   11.748  -5.1796   14.012   36.600   12.070   24.296   11.134 12.30350 16.42079 
1 1 1   12   -3    0 o  781.747   18.462  7022.83  330.862  7011.48  467.824  7034.19  467.994  779.670   26.211  780.940   26.178 -1.269043 37.04497 
1 1 1   12   -3    1 o  772.099   18.253  6851.92  323.075  6880.83  457.013  6823.03  456.780  772.234   25.852  768.961   25.949 3.272766 36.62911 
1 1 1   12   -3    2 o  790.512   18.638  7185.41  337.766  7091.83  477.753  7278.93  477.593  783.624   26.633  793.984   26.275 -10.36041 37.41291 
1 1 1   12   -3    3 o  525.713   13.162  3175.20  158.504  3268.23  224.037  3081.96  224.279  532.787   18.370  517.288   18.945 15.49829 26.38898 
1 1 1   12   -3    4 o  427.265   11.237  2096.66  109.965  2171.68  155.061  2020.76  155.972  434.451   15.594  418.991   16.269 15.45993 22.53605 
1 1 1   12   -3    5 o   62.597   6.6231   45.437   9.3601   48.201   12.847   42.308   13.666   64.200   8.9735   59.871   10.330 4.329403 13.68323 
1 1 1   12   -3    6 o  555.483   13.710  3544.15  174.587  3527.88  246.208  3560.61  247.605  553.290   19.441  555.850   19.461 -2.560059 27.50836 
1 1 1   12   -3    7 o  876.053   20.436  8837.70  410.425  8699.43  579.871  8976.51  580.988  866.606   29.230  880.441   28.824 -13.83478 41.05152 
1 1 1   12   -3    8 o  104.501   6.4432  125.704   15.360  123.003   21.555  128.490   21.895  103.134   9.2139  105.433   9.1491 -2.299385 12.98468 
1 1 1   12   -3    9 o  284.576   8.5675  929.811   55.829  853.483   78.586  1007.59   79.327  272.355   12.621  296.043   11.712 -23.68787 17.21795 
1 1 1   12   -3   10 o  294.135   8.7000  993.276   58.599  938.309   82.520  1049.19   83.226  285.607   12.635  302.088   12.042 -16.48135 17.45417 
1 1 1   12   -3   11 o  603.420   14.609  4181.94  202.083  4150.64  285.252  4213.49  286.327  600.190   20.763  604.734   20.684 -4.543945 29.30782 
1 1 1   12   -3   12 o  552.897   13.552  3509.51  171.767  3416.37  242.256  3603.68  243.579  544.712   19.431  559.516   19.018 -14.80334 27.18930 
1 1 1   12   -3   13 o  513.302   18.045  3031.52  212.014  3031.52  212.014   0.0000   0.0000  513.302   18.045  ?   ?  0.000000 18.04546 
1 1 1   12   -3   14 o  996.228   32.624 11475.62  744.051 11475.62  744.051   0.0000   0.0000  996.228   32.624  ?   ?  0.000000 32.62354 
1 1 1   12   -3   15 o  638.670   21.632  4695.52  316.256  4695.52  316.256   0.0000   0.0000  638.670   21.632  ?   ?  0.000000 21.63167 
1 1 1   12   -3   16 o  279.595   8.3227  897.232   53.285  878.468   74.504  916.881   76.240  276.466   11.782  282.455   11.800 -5.989532 16.67549 
1 1 1   12   -3   17 o  394.285   10.338  1784.39   93.366  1727.85  130.955  1842.84  133.152  387.702   14.761  400.431   14.529 -12.72894 20.71200 
1 1 1   12   -3   18 o  549.773   13.371  3468.64  168.515  3354.42  237.050  3585.33  239.602  539.964   19.181  558.307   18.747 -18.34302 26.82082 
1 1 1   12   -3   19 o  617.646   14.761  4379.52  209.004  4278.06  294.200  4482.89  296.973  609.595   21.084  624.072   20.787 -14.47736 29.60807 
1 1 1   12   -3   20 o  556.151   13.488  3550.32  171.963  3474.17  241.768  3628.29  244.642  549.422   19.225  561.513   19.033 -12.09082 27.05255 
1 1 1   12   -3   21 o  215.499   7.1893  533.129   35.467  460.464   49.032  612.873   51.364  200.045   10.731  230.936   9.7240 -30.89091 14.48145 
1 1 1   12   -3   23 o  508.604   17.931  2979.49  208.736   0.0000   0.0000  2979.49  208.736  ?   ?   508.604   17.931 0.000000 17.93073 
1 1 1   12   -3   24 o  319.014   12.796  1170.99   93.390   0.0000   0.0000  1170.99   93.390  ?   ?   319.014   12.796 0.000000 12.79598 
1 1 1   12   -3   25 o  681.528   16.137  5347.69  252.114  5372.90  354.815  5321.99  358.295  681.273   22.751  677.934   23.088 3.338989 32.41371 
1 1 1   12   -3   26 o  616.369   14.766  4374.84  208.637  4394.58  293.319  4354.62  296.826  616.019   20.800  613.102   21.151 2.916809 29.66478 
1 1 1   12   -3   27 o  704.485   16.619  5729.43  268.402  5645.31  377.757  5815.19  381.425  696.357   23.698  706.826   23.573 -10.46863 33.42552 
1 1 1   12   -3   28 o  144.904   6.2655  241.417   20.764  237.081   28.321  246.458   30.533  143.392   8.6557  146.160   9.1588 -2.767761 12.60176 
1 1 1   12   -3   29 o  209.247   7.0473  503.339   33.757  468.759   46.329  542.476   49.287  201.609   10.056  216.934   9.9372 -15.32492 14.13735 
1 1 1   12   -3   30 o  166.973   6.5081  320.622   24.864  296.650   33.868  348.644   36.617  160.321   9.2546  173.850   9.2208 -13.52953 13.06406 
1 1 1   12   -3   31 o  272.600   11.261  858.372   70.221  858.372   70.221   0.0000   0.0000  272.600   11.261  ?   ?  0.000000 11.26108 
1 1 1   12   -3   32 o  654.891   22.429  5056.48  336.225  5056.48  336.225   0.0000   0.0000  654.891   22.429  ?   ?  0.000000 22.42869 
1 1 1   12   -3   33 o  238.216   7.5647  653.464   41.258  650.331   56.978  656.917   59.822  237.136   10.507  238.239   10.983 -1.102539 15.19962 
1 1 1   12   -3   34 o  185.313   6.8315  395.487   28.972  393.485   39.874  397.727   42.167  184.444   9.4619  185.348   9.9606 -0.9042053 13.73831 
1 1 1   12   -3   35 o  160.205   6.5722  295.703   24.086  304.512   33.061  285.739   35.161  162.230   8.9241  156.978   9.8198 5.252289 13.26906 
1 1 1   12   -3   36 o   30.594   8.9304   11.002   6.6510   15.275   9.3688   6.6600   9.4436   36.040   10.621   28.222   10.666 7.817696 15.05232 
1 1 1   12   -3   37 o  106.993   9.3330  133.311   22.663   0.0000   0.0000  133.311   22.663  ?   ?   106.993   9.3330 0.000000 9.332967 
1 1 1   12   -3   38 o  278.497   12.090  905.040   77.002   0.0000   0.0000  905.040   77.002  ?   ?   278.497   12.090 0.000000 12.08974 
1 1 1   12   -3   39 o  126.132   6.4230  183.768   18.511  179.226   25.358  188.948   27.084  124.105   8.9738  127.365   9.3410 -3.260147 12.95309 
1 1 1   12   -3   40 o   82.526   6.5602   79.049   12.309   76.994   16.989   81.319   17.859   80.923   9.3284   83.146   9.5421 -2.222672 13.34430 
1 1 1   12   -3   41 o  100.560   6.4880  117.262   14.877  102.213   20.604  133.654   21.503   93.143   9.7957  106.880   8.8555 -13.73644 13.20520 
1 1 1   12   -3   42 f   84.818   6.5258   83.735   12.591   82.787   17.210   84.827   18.470   83.734   9.1126   84.610   9.6975 -0.8764114 13.30717 
1 1 1   12   -3   43 o   36.401   11.221   15.799   10.289   15.799   10.289   0.0000   0.0000   36.401   11.221  ?   ?  0.000000 11.22079 
1 1 1   12   -3   44 o  112.898   9.0441  151.152   23.212  151.152   23.212   0.0000   0.0000  112.898   9.0441  ?   ?  0.000000 9.044067 
1 1 1   12   -3   46 o   45.448   7.8441   25.037   7.8773   32.332   10.640   16.189   11.718   51.273   9.3985   36.652   12.053 14.62160 15.28432 
1 1 1   12   -3   47 o   33.939   8.7010   14.318   6.8009   0.7170   9.7321   27.298   9.5077   23.635   10.109   46.915   9.1690 -23.28028 13.64816 
1 1 1   12   -3   48 o   60.692   7.4404   44.446   10.136   42.743   12.567   47.616   17.146   58.516   9.7082   60.152   12.826 -1.636196 16.08571 
1 1 1   12   -3   49 o   48.738   13.744   32.375   16.017   0.0000   0.0000   32.375   16.017  ?   ?    48.738   13.744 0.000000 13.74448 
1 1 1   12   -3   50 o   14.740   7.1400 -11.4392   7.4469  -3.0350   9.1480 -27.9486   12.822   20.586   9.2585   17.187   8.5284 3.398390 12.58786 
1 1 1   12   -3   51 o   24.732   9.5339   5.8480   7.6415   11.616   9.4548  -5.0159   12.976   30.838   10.817   23.591   10.774 7.247124 15.26698 
1 1 1   12   -3   52 o   40.406   10.571   21.874   9.9024   26.916   12.833   14.454   15.568   43.949   12.271   34.795   13.554 9.154110 18.28352 
1 1 1   12   -2    0 o  387.869   10.546  1727.29   93.681  1702.45  132.199  1752.35  132.772  384.736   15.018  390.355   14.864 -5.619507 21.12999 
1 1 1   12   -2    1 o  518.103   13.038  3083.66  154.737  2995.18  218.702  3172.35  218.961  510.005   18.738  524.956   18.222 -14.95154 26.13728 
1 1 1   12   -2    2 o  666.905   22.802  5131.00  348.091   0.0000   0.0000  5131.00  348.091  ?   ?   666.905   22.802 0.000000 22.80179 
1 1 1   12   -2    3 o  636.913   15.417  4662.00  225.105  4765.71  318.528  4558.53  318.165  642.780   21.647  628.550   22.115 14.22961 30.94660 
1 1 1   12   -2    4 o  246.815   8.1236  699.544   45.901  708.366   64.888  690.708   64.940  248.144   11.437  245.013   11.595 3.131409 16.28661 
1 1 1   12   -2    5 o  216.370   7.6559  537.664   37.915  486.786   53.210  590.138   54.038  205.610   11.333  226.516   10.434 -20.90639 15.40489 
1 1 1   12   -2    6 o  380.737   10.343  1664.97   90.192  1638.51  126.913  1691.97  128.198  377.303   14.701  383.428   14.611 -6.124573 20.72722 
1 1 1   12   -2    7 o  155.320   6.8904  277.221   24.473  263.816   34.201  291.288   35.035  151.296   9.9154  159.032   9.6553 -7.735229 13.83981 
1 1 1   12   -2    8 o  140.241   6.7210  226.075   21.545  250.166   30.268  201.336   30.673  147.388   9.0013  132.058   10.211 15.32996 13.61233 
1 1 1   12   -2    9 o  933.613   21.687 10046.32  464.157 10036.98  655.996 10055.68  656.838  930.077   30.809  930.940   30.820 -0.8630371 43.57874 
1 1 1   12   -2   10 o  764.412   18.002  6722.05  315.454  6434.90  445.676  7010.34  446.564  745.973   26.102  778.919   25.041 -32.94641 36.17123 
1 1 1   12   -2   11 f  1142.85   26.260 15078.52  688.006 15136.04  972.482 15020.88  973.494  1140.34   37.250  1135.91   37.436 4.437256 52.81111 
1 1 1   12   -2   12 o  403.911   10.648  1873.32   98.511  1777.12  138.754  1971.08  139.885  393.006   15.431  413.992   14.763 -20.98633 21.35553 
1 1 1   12   -2   13 f  243.718   7.8653  681.912   43.887  650.584   61.536  714.341   62.609  237.842   11.319  249.271   10.983 -11.42973 15.77155 
1 1 1   12   -2   14 o  374.201   14.200  1609.83  121.588  1609.83  121.588   0.0000   0.0000  374.201   14.200  ?   ?  0.000000 14.19963 
1 1 1   12   -2   15 o  1026.50   33.565 12186.71  788.786 12186.71  788.786   0.0000   0.0000  1026.50   33.565  ?   ?  0.000000 33.56498 
1 1 1   12   -2   16 o  417.544   15.267  2004.12  145.885  2004.12  145.885   0.0000   0.0000  417.544   15.267  ?   ?  0.000000 15.26652 
1 1 1   12   -2   17 o  424.716   15.430  2073.53  149.987  2073.53  149.987   0.0000   0.0000  424.716   15.430  ?   ?  0.000000 15.43044 
1 1 1   12   -2   18 o   80.226   6.1135   74.220   11.159   84.179   15.500   63.506   16.078   85.303   8.0204   73.773   9.7449 11.53038 12.62101 
1 1 1   12   -2   19 o  833.637   19.371  7986.75  370.202  7915.31  522.131  8058.97  524.971  828.337   27.535  835.847   27.435 -7.510254 38.86905 
1 1 1   12   -2   20 o  1137.66   26.053 14911.79  679.465 15045.75  959.383 14776.96  962.441  1139.29   36.781  1128.90   37.241 10.39136 52.34246 
1 1 1   12   -2   21 o  299.641   11.995  1032.01   82.229  1032.01   82.229   0.0000   0.0000  299.641   11.995  ?   ?  0.000000 11.99502 
1 1 1   12   -2   22 o  220.811   7.3217  559.765   37.011  556.840   51.132  562.984   53.642  220.068   10.163  221.251   10.607 -1.182922 14.68954 
1 1 1   12   -2   23 o  897.261   29.672  9326.98  609.494   0.0000   0.0000  9326.98  609.494  ?   ?   897.261   29.672 0.000000 29.67218 
1 1 1   12   -2   24 o  294.079   12.243  994.945   82.356   0.0000   0.0000  994.945   82.356  ?   ?   294.079   12.243 0.000000 12.24279 
1 1 1   12   -2   25 o  250.872   7.6922  722.768   44.186  670.958   60.991  780.000   64.103  241.451   11.048  260.395   10.762 -18.94463 15.42325 
1 1 1   12   -2   26 o  529.183   12.942  3220.86  157.003  3205.23  220.218  3237.03  223.900  526.693   18.266  529.253   18.482 -2.559448 25.98578 
1 1 1   12   -2   27 o   99.313   5.9696  113.561   13.528  110.573   18.290  117.170   20.102   97.790   8.2350  100.625   8.8029 -2.835396 12.05434 
1 1 1   12   -2   28 f  231.931   7.3901  618.219   39.242  590.824   54.020  648.829   57.101  226.425   10.435  237.291   10.523 -10.86641 14.81997 
1 1 1   12   -2   29 o  322.353   8.9149  1195.34   65.816  1163.18   91.357  1230.05   94.900  317.418   12.580  326.405   12.707 -8.986755 17.88060 
1 1 1   12   -2   30 o  104.470   6.1568  125.728   14.680  128.609   20.016  122.375   21.594  105.446   8.3484  102.731   9.2688 2.715302 12.47428 
1 1 1   12   -2   31 o  490.231   12.218  2774.08  137.309  2800.87  192.279  2746.20  196.148  490.657   17.121  485.614   17.649 5.043152 24.58860 
1 1 1   12   -2   32 o  234.512   10.394  635.245   55.738  635.245   55.738   0.0000   0.0000  234.512   10.394  ?   ?  0.000000 10.39370 
1 1 1   12   -2   33 o  154.601   8.9879  276.267   31.717  276.267   31.717   0.0000   0.0000  154.601   8.9879  ?   ?  0.000000 8.987878 
1 1 1   12   -2   34 o  287.944   8.3991  955.966   55.383  958.099   76.698  953.642   80.057  287.486   11.662  286.661   12.210 0.8253174 16.88470 
1 1 1   12   -2   35 o  221.836   7.3332  567.110   37.242  547.139   51.187  589.571   54.285  217.322   10.304  225.557   10.527 -8.235870 14.73072 
1 1 1   12   -2   36 o  278.709   8.2989  896.560   52.965  919.132   73.312  871.917   76.603  281.345   11.390  273.739   12.238 7.606262 16.71844 
1 1 1   12   -2   37 o  193.793   7.0285  433.091   31.173  438.844   42.727  426.545   45.581  194.569   9.6090  191.628   10.415 2.940552 14.17061 
1 1 1   12   -2   38 o  128.910   9.4935  193.365   27.858   0.0000   0.0000  193.365   27.858  ?   ?   128.910   9.4935 0.000000 9.493474 
1 1 1   12   -2   39 o  146.025   9.7064  248.326   32.308   0.0000   0.0000  248.326   32.308  ?   ?   146.025   9.7064 0.000000 9.706416 
1 1 1   12   -2   40 o  164.627   6.7601  313.243   25.458  299.874   34.945  328.364   37.164  160.408   9.5462  167.836   9.7004 -7.427551 13.60986 
1 1 1   12   -2   41 o  259.534   8.1095  781.815   48.190  816.887   66.539  743.127   69.885  263.915   11.022  251.068   12.178 12.84708 16.42571 
1 1 1   12   -2   42 o  158.221   6.7576  290.384   24.454  319.023   33.357  257.109   35.956  165.170   8.8419  147.534   10.704 17.63538 13.88353 
1 1 1   12   -2   43 o   95.752   6.5577  106.851   14.308  122.127   19.469   88.913   21.097  101.879   8.4109   86.005   10.948 15.87317 13.80586 
1 1 1   12   -2   44 o  132.509   6.5236  204.688   19.756  194.284   26.689  217.297   29.382  128.056   9.1519  135.276   9.5358 -7.220505 13.21694 
1 1 1   12   -2   45 o   36.272   8.5316   16.134   6.9746  -1.6877   10.057   32.648   9.6808   22.868   10.025   52.005   8.4068 -29.13719 13.08335 
1 1 1   12   -2   46 o   71.202   9.0178   61.291   14.390   61.291   14.390   0.0000   0.0000   71.202   9.0178  ?   ?  0.000000 9.017774 
1 1 1   12   -2   47 o   33.238   8.6422   13.709   6.6455   15.434   8.8813   11.516   10.017   35.178   10.334   31.808   11.135 3.370565 15.19163 
1 1 1   12   -2   48 o   76.333   6.9658   69.570   12.055   71.273   15.161   66.643   19.878   76.373   8.8214   71.657   12.559 4.716652 15.34723 
1 1 1   12   -2   49 o   70.754   7.9482   60.858   12.669   56.572   16.227   67.549   20.276   66.507   11.030   71.566   12.830 -5.059090 16.91921 
1 1 1   12   -2   50 o   65.569   14.121   59.370   20.598   0.0000   0.0000   59.370   20.598  ?   ?    65.569   14.121 0.000000 14.12113 
1 1 1   12   -2   51 o   19.285   8.6667  -2.5569   7.9982 -11.7897   9.7794   16.096   13.900   17.665   8.4608   35.706   13.045 -18.04087 15.54819 
1 1 1   12   -2   52 o   33.316   10.598   14.525   9.1048   21.398   11.592   3.4574   14.710   39.506   11.857   28.507   12.314 10.99963 17.09404 
1 1 1   12   -1    0 o  100.391   6.5729  116.063   15.044   84.539   21.227  147.873   21.323   85.108   11.147  113.245   8.2708 -28.13646 13.88059 
1 1 1   12   -1    1 o  595.787   14.578  4077.68  199.103  3997.31  281.196  4158.48  281.954  588.840   20.864  600.667   20.506 -11.82684 29.25424 
1 1 1   12   -1    2 o  927.386   21.615  9910.97  459.524 10211.15  649.699  9610.50  650.030  938.458   30.239  910.073   31.203 28.38538 43.45155 
1 1 1   12   -1    3 o  584.189   14.344  3921.58  192.096  3976.56  271.751  3866.68  271.579  587.205   20.218  578.976   20.494 8.228516 28.78799 
1 1 1   12   -1    4 o  333.480   9.5515  1277.22   72.944  1219.01  103.253  1335.21  103.065  325.424   13.872  340.672   13.222 -15.24741 19.16426 
1 1 1   12   -1    5 o  1003.55   23.278 11625.30  535.522 11876.90  757.265 11373.60  757.421  1010.38   32.737  988.385   33.476 21.99603 46.82278 
1 1 1   12   -1    6 o  116.071   6.6056  155.012   17.504  157.061   24.650  152.928   24.860  116.622   9.2969  115.047   9.5109 1.575050 13.29997 
1 1 1   12   -1    7 o  439.532   11.455  2219.71  115.323  2230.07  162.414  2209.18  163.778  440.038   16.128  437.942   16.342 2.095764 22.95990 
1 1 1   12   -1    8 o  697.856   16.638  5602.31  266.176  5435.48  375.647  5770.53  377.218  685.662   23.935  706.656   23.317 -20.99426 33.41549 
1 1 1   12   -1    9 o  607.381   14.722  4240.17  204.988  3899.66  289.278  4583.60  290.520  581.143   21.752  630.433   20.128 -49.29047 29.63576 
1 1 1   12   -1   10 o  677.281   16.204  5274.64  251.582  5405.05  355.370  5143.61  356.212  684.188   22.689  667.279   23.322 16.90857 32.53765 
1 1 1   12   -1   11 o  780.389   18.336  7007.41  328.026  6626.90  463.410  7389.53  464.391  756.812   26.752  799.594   25.367 -42.78223 36.86677 
1 1 1   12   -1   12 o  661.272   15.837  5025.27  240.075  5125.86  338.946  4923.99  340.092  666.657   22.209  653.285   22.744 13.37250 31.78869 
1 1 1   12   -1   13 o  291.800   8.6464  977.514   57.775  912.302   81.184  1044.43   82.239  281.631   12.606  301.425   11.925 -19.79410 17.35307 
1 1 1   12   -1   14 o  854.587   19.907  8398.65  389.998  8361.07  550.765  8436.44  552.320  850.793   28.278  854.634   28.230 -3.840881 39.95698 
1 1 1   12   -1   15 o  443.341   11.381  2256.58  115.570  2230.33  162.699  2283.31  164.192  440.391   16.143  445.602   16.100 -5.210846 22.79910 
1 1 1   12   -1   16 o  835.630   27.617  8054.29  528.321  8054.29  528.321   0.0000   0.0000  835.630   27.617  ?   ?  0.000000 27.61734 
1 1 1   12   -1   17 o  695.543   23.322  5571.20  371.335  5571.20  371.335   0.0000   0.0000  695.543   23.322  ?   ?  0.000000 23.32150 
1 1 1   12   -1   18 o  519.299   18.078  3101.47  214.884  3101.47  214.884   0.0000   0.0000  519.299   18.078  ?   ?  0.000000 18.07798 
1 1 1   12   -1   19 o  466.468   11.763  2498.08  125.687  2510.00  176.452  2485.80  179.074  467.220   16.500  464.931   16.829 2.289551 23.56852 
1 1 1   12   -1   20 o  259.915   11.110  776.470   66.046  776.470   66.046   0.0000   0.0000  259.915   11.110  ?   ?  0.000000 11.11011 
1 1 1   12   -1   21 o  440.067   11.202  2223.48  112.914  2185.71  158.138  2262.76  161.278  435.943   15.850  443.567   15.886 -7.624176 22.44085 
1 1 1   12   -1   22 o  805.952   26.820  7503.04  494.845   0.0000   0.0000  7503.04  494.845  ?   ?   805.952   26.820 0.000000 26.82043 
1 1 1   12   -1   23 o  553.230   13.507  3515.05  171.301  3628.84  240.477  3397.82  244.075  561.302   18.715  542.986   19.640 18.31573 27.12922 
1 1 1   12   -1   24 o  968.761   31.988 10909.14  709.418   0.0000   0.0000 10909.14  709.418  ?   ?   968.761   31.988 0.000000 31.98766 
1 1 1   12   -1   25 o  106.766   9.1090  131.778   22.082   0.0000   0.0000  131.778   22.082  ?   ?   106.766   9.1090 0.000000 9.109042 
1 1 1   12   -1   27 o  436.387   11.138  2190.88  111.330  2227.74  155.475  2152.09  159.489  439.297   15.463  431.627   16.147 7.670380 22.35652 
1 1 1   12   -1   28 o  303.841   8.6194  1061.37   59.977  1063.22   83.079  1059.36   86.676  303.686   11.957  303.052   12.503 0.6339722 17.30009 
1 1 1   12   -1   29 o  256.814   7.8508  758.312   46.166  774.707   63.747  740.229   66.947  259.230   10.750  253.271   11.561 5.958939 15.78679 
1 1 1   12   -1   30 o  223.533   7.3587  574.622   37.657  607.348   51.843  538.069   54.790  229.520   9.8761  215.835   11.111 13.68480 14.86558 
1 1 1   12   -1   31 o  282.642   8.2787  919.391   53.583  925.445   74.128  912.766   77.544  283.053   11.447  280.984   12.066 2.068634 16.63260 
1 1 1   12   -1   32 o  247.429   7.7038  704.617   43.644  700.442   60.166  709.253   63.406  246.230   10.684  247.682   11.196 -1.451965 15.47583 
1 1 1   12   -1   33 o  322.309   8.9965  1197.63   66.408  1191.00   92.138  1204.80   95.798  320.539   12.563  322.269   12.994 -1.730072 18.07404 
1 1 1   12   -1   34 o  369.854   13.856  1591.46  117.277  1591.46  117.277   0.0000   0.0000  369.854   13.856  ?   ?  0.000000 13.85641 
1 1 1   12   -1   35 o  240.226   10.555  668.584   57.987  668.584   57.987   0.0000   0.0000  240.226   10.555  ?   ?  0.000000 10.55538 
1 1 1   12   -1   36 o  143.798   6.4886  238.370   21.335  243.236   29.154  232.760   31.304  144.916   8.8174  141.593   9.7027 3.322983 13.11067 
1 1 1   12   -1   37 o  271.619   8.1822  851.846   50.890  855.995   70.169  847.243   73.917  271.387   11.303  269.764   11.983 1.622894 16.47262 
1 1 1   12   -1   38 o  250.517   7.8858  724.925   45.232  727.805   62.269  721.709   65.812  250.149   10.885  248.864   11.567 1.284622 15.88331 
1 1 1   12   -1   39 o   28.139   10.562   6.8659   9.2249   0.0000   0.0000   6.8659   9.2249  ?   ?    28.139   10.562 0.000000 10.56231 
1 1 1   12   -1   40 o  182.508   10.381  388.940   43.255   0.0000   0.0000  388.940   43.255  ?   ?   182.508   10.381 0.000000 10.38129 
1 1 1   12   -1   41 o  136.486   6.6389  215.671   20.710  222.623   28.190  207.520   30.525  138.117   8.9516  133.009   10.086 5.108521 13.48549 
1 1 1   12   -1   42 o   67.807   10.073   54.965   15.182   54.965   15.182   0.0000   0.0000   67.807   10.073  ?   ?  0.000000 10.07267 
1 1 1   12   -1   43 o   89.853   6.6467   94.181   13.594   85.752   18.402  104.307   20.170   84.896   9.6249   93.765   9.5149 -8.868469 13.53415 
1 1 1   12   -1   44 o   32.182   10.977   11.573   9.7100   0.0000   0.0000   11.573   9.7100  ?   ?    32.182   10.977 0.000000 10.97749 
1 1 1   12   -1   45 o  119.209   9.8869  170.504   26.776   0.0000   0.0000  170.504   26.776  ?   ?   119.209   9.8869 0.000000 9.886888 
1 1 1   12   -1   46 o   28.074   9.1279   9.1869   6.7293   8.4273   9.0579   10.123   10.053   28.753   10.526   30.837   11.118 -2.084663 15.31055 
1 1 1   12   -1   47 o   79.690   8.8240   76.936   15.850   76.936   15.850   0.0000   0.0000   79.690   8.8240  ?   ?  0.000000 8.824046 
1 1 1   12   -1   48 o   34.008   9.6025   14.528   7.8129   16.489   9.4845   10.389   13.781   36.093   10.699   32.811   12.761 3.281815 16.65255 
1 1 1   12   -1   49 o   87.553   7.2269   91.986   14.376   99.449   18.851   81.614   22.224   89.785   9.2931   78.914   12.717 10.87111 15.75053 
1 1 1   12   -1   50 o   58.558   8.4950   42.472   11.071   36.868   14.590   50.080   16.999   52.437   12.343   61.224   12.534 -8.786999 17.59135 
1 1 1   12   -1   51 o   69.367   12.947   65.833   19.831   0.0000   0.0000   65.833   19.831  ?   ?    69.367   12.947 0.000000 12.94714 
1 1 1   12   -1   52 o   95.507   11.927  122.411   25.547   0.0000   0.0000  122.411   25.547  ?   ?    95.507   11.927 0.000000 11.92747 
1 1 1   12    0    0 o  581.719   14.280  3886.93  190.432  3727.29  269.133  4046.98  269.491  568.625   20.681  592.667   19.863 -24.04199 28.67466 
1 1 1   12    0    1 o  590.474   14.464  4006.04  195.792  3936.76  276.550  4075.67  277.234  584.254   20.680  594.538   20.371 -10.28430 29.02848 
1 1 1   12    0    2 o  251.818   8.2250  728.226   47.417  715.060   66.775  741.618   67.345  249.282   11.718  253.889   11.601 -4.606659 16.48925 
1 1 1   12    0    3 o  217.488   7.7384  543.282   38.520  529.884   54.321  556.834   54.632  214.552   11.082  219.972   10.868 -5.419891 15.52121 
1 1 1   12    0    4 o  420.744   11.139  2033.95  107.344  1974.00  151.830  2093.87  151.784  413.961   16.030  426.423   15.553 -12.46219 22.33481 
1 1 1   12    0    5 f  577.165   14.208  3829.01  187.989  3451.58  265.950  4205.92  265.764  546.627   21.264  603.902   19.221 -57.27478 28.66363 
1 1 1   12    0    6 o  336.688   9.5866  1302.06   73.917  1189.50  104.455  1414.96  104.615  321.378   14.213  350.692   13.035 -29.31421 19.28565 
1 1 1   12    0    7 o  229.188   7.8415  603.300   41.139  536.848   57.817  671.445   58.548  215.893   11.726  241.610   10.596 -25.71695 15.80450 
1 1 1   12    0    8 o  427.584   11.223  2100.73  109.917  2082.44  154.780  2119.34  156.121  425.195   15.907  428.952   15.904 -3.756805 22.49389 
1 1 1   12    0    9 f  351.437   9.7998  1418.60   78.875  1384.66  110.892  1453.37  112.211  346.830   13.976  355.363   13.800 -8.533020 19.64107 
1 1 1   12    0   10 o  273.721   8.4550  860.394   52.991  816.738   74.429  905.270   75.462  266.401   12.220  280.536   11.760 -14.13513 16.95938 
1 1 1   12    0   11 o  788.591   18.540  7157.95  335.170  6956.52  473.483  7360.27  474.522  775.239   26.682  797.643   25.985 -22.40356 37.24467 
1 1 1   12    0   12 o  185.550   7.1227  395.436   30.241  373.787   42.383  417.889   43.163  180.184   10.304  190.579   9.9136 -10.39503 14.29847 
1 1 1   12    0   13 o  341.831   9.5348  1341.59   74.644  1317.79  105.021  1365.89  106.114  338.489   13.562  344.631   13.457 -6.141327 19.10535 
1 1 1   12    0   14 o  574.295   14.016  3786.96  184.528  3801.22  260.294  3772.54  261.636  574.546   19.792  572.348   19.971 2.198120 28.11711 
1 1 1   12    0   15 o  923.382   21.400  9808.01  452.988  9842.46  639.771  9773.38  641.476  922.872   30.281  919.578   30.471 3.294495 42.95877 
1 1 1   12    0   16 o  855.071   19.895  8403.88  389.983  8340.66  550.595  8467.53  552.449  850.182   28.290  856.655   28.169 -6.472961 39.92266 
1 1 1   12    0   17 o  649.414   21.963  4855.08  326.502  4855.08  326.502   0.0000   0.0000  649.414   21.963  ?   ?  0.000000 21.96294 
1 1 1   12    0   19 o  223.644   10.355  574.956   52.943  574.956   52.943   0.0000   0.0000  223.644   10.355  ?   ?  0.000000 10.35463 
1 1 1   12    0   20 o  311.202   8.8614  1111.62   63.154  1128.47   88.061  1093.79   90.621  313.353   12.283  308.455   12.844 4.898438 17.77149 
1 1 1   12    0   21 o  368.444   9.8079  1558.33   82.768  1451.81  115.539  1670.61  118.625  355.320   14.213  381.244   13.595 -25.92410 19.66789 
1 1 1   12    0   22 o  312.638   12.765  1123.88   91.296   0.0000   0.0000  1123.88   91.296  ?   ?   312.638   12.765 0.000000 12.76508 
1 1 1   12    0   23 o  459.099   11.552  2420.85  121.482  2354.63  170.057  2489.86  173.601  452.296   16.428  465.134   16.306 -12.83783 23.14686 
1 1 1   12    0   24 o  480.962   12.020  2656.31  132.531  2700.31  185.557  2610.49  189.355  484.230   16.741  476.011   17.382 8.219482 24.13256 
1 1 1   12    0   25 o  943.763   31.293 10375.73  676.086   0.0000   0.0000 10375.73  676.086  ?   ?   943.763   31.293 0.000000 31.29254 
1 1 1   12    0   26 o  747.897   25.216  6498.83  431.717   0.0000   0.0000  6498.83  431.717  ?   ?   747.897   25.216 0.000000 25.21622 
1 1 1   12    0   27 o  465.597   16.836  2505.11  179.403   0.0000   0.0000  2505.11  179.403  ?   ?   465.597   16.836 0.000000 16.83594 
1 1 1   12    0   28 o  277.897   8.1765  887.700   52.033  871.898   71.729  905.250   75.595  275.043   11.401  280.209   11.795 -5.166412 16.40403 
1 1 1   12    0   29 o   78.749   6.1714   71.612   11.052   71.838   15.155   71.356   16.153   78.607   8.5476   78.255   9.1784 0.3524246 12.54213 
1 1 1   12    0   30 o  216.767   7.2774  540.354   36.112  565.497   49.628  512.060   52.646  221.469   9.7992  210.568   10.944 10.90114 14.68988 
1 1 1   12    0   31 o  322.749   9.0871  1199.51   67.167  1305.53   93.158  1084.74   96.932  336.129   12.110  305.960   13.856 30.16919 18.40172 
1 1 1   12    0   32 o  556.934   13.626  3590.17  173.963  3605.85  243.752  3573.88  248.354  555.199   19.180  552.459   19.641 2.740234 27.45269 
1 1 1   12    0   33 o  328.972   9.1740  1247.89   69.119  1306.30   95.847  1184.60   99.768  335.751   12.474  319.357   13.659 16.39337 18.49807 
1 1 1   12    0   34 o  255.576   7.8739  752.692   46.077  757.496   63.440  747.329   67.035  255.786   10.844  253.891   11.548 1.895111 15.84087 
1 1 1   12    0   35 o  151.261   8.9401  264.822   30.862  264.822   30.862   0.0000   0.0000  151.261   8.9401  ?   ?  0.000000 8.940142 
1 1 1   12    0   36 o  146.444   8.9153  248.426   29.788  248.426   29.788   0.0000   0.0000  146.444   8.9153  ?   ?  0.000000 8.915339 
1 1 1   12    0   37 o  169.509   6.7953  331.331   26.352  340.967   35.878  320.042   38.833  171.546   9.1564  165.955   10.257 5.591766 13.74965 
1 1 1   12    0   38 o   35.590   8.8329   15.217   7.1725   13.892   9.9953   16.623   10.298   34.896   11.104   37.567   11.152 -2.671173 15.73733 
1 1 1   12    0   39 o  284.384   8.4332  935.930   54.918  931.132   75.617  941.286   79.891  282.409   11.705  283.673   12.315 -1.263306 16.99009 
1 1 1   12    0   40 o   91.707   9.9788   98.881   20.641   0.0000   0.0000   98.881   20.641  ?   ?    91.707   9.9788 0.000000 9.978826 
1 1 1   12    0   42 o  263.822   8.2475  810.518   49.819  855.216   68.450  760.170   72.647  269.297   11.112  252.874   12.571 16.42241 16.77804 
1 1 1   12    0   43 o  141.530   9.9945  237.092   32.218   0.0000   0.0000  237.092   32.218  ?   ?   141.530   9.9945 0.000000 9.994489 
1 1 1   12    0   44 o  127.220   6.5306  188.687   18.982  182.418   25.348  196.691   28.644  124.165   8.9654  128.574   9.7918 -4.408310 13.27619 
1 1 1   12    0   45 o   75.637   6.6646   67.266   11.438   58.806   15.555   77.225   16.877   69.567   10.044   80.157   9.3606 -10.59061 13.72967 
1 1 1   12    0   46 o   66.224   7.3954   52.206   11.036   32.971   13.822   86.026   18.328   50.914   12.034   84.240   9.6657 -33.32579 15.43518 
1 1 1   12    0   47 o   39.689   9.2862   19.675   8.2981   25.534   10.179   8.0694   14.327   45.055   10.105   32.017   12.834 13.03751 16.33502 
1 1 1   12    0   48 o   92.194   9.4874  104.388   19.766  104.388   19.766   0.0000   0.0000   92.194   9.4874  ?   ?  0.000000 9.487388 
1 1 1   12    0   49 o   32.661   12.260   11.561   12.430   11.561   12.430   0.0000   0.0000   32.661   12.260  ?   ?  0.000000 12.26034 
1 1 1   12    0   50 o   58.716   7.7340   42.171   10.157   36.858   13.012   50.457   16.251   53.178   11.036   61.906   11.883 -8.728058 16.21697 
1 1 1   12    0   51 o   28.538   10.465   9.2003   8.9591   6.2269   10.617   16.556   16.698   27.341   11.017   36.814   14.119 -9.473534 17.90863 
1 1 1   12    0   52 o   39.144   15.306   20.075   19.913   0.0000   0.0000   20.075   19.913  ?   ?    39.144   15.306 0.000000 15.30621 
1 1 1   12    1    0 o  219.421   7.7614  552.913   38.979  501.276   55.043  604.856   55.206  208.651   11.553  229.334   10.529 -20.68303 15.63078 
1 1 1   12    1    1 o  320.597   9.3287  1180.37   68.489  1178.15   96.767  1182.60   96.948  319.987   13.220  320.591   13.220 -0.6043396 18.69570 
1 1 1   12    1    2 o  920.688   21.451  9774.81  452.743  9320.78  639.901 10229.92  640.652  895.529   31.218  938.803   29.806 -43.27338 43.16147 
1 1 1   12    1    3 o  406.646   10.872  1899.86  101.256  1869.03  142.786  1931.05  143.615  402.843   15.490  409.502   15.325 -6.659210 21.79026 
1 1 1   12    1    4 o  827.151   19.458  7884.33  368.971  7977.06  521.520  7791.40  522.086  829.365   27.468  819.521   27.830 9.844910 39.10240 
1 1 1   12    1    5 o  718.063   17.127  5934.91  281.928  6204.22  398.728  5665.66  398.684  732.378   23.780  699.528   24.901 32.85034 34.43208 
1 1 1   12    1    6 o  332.668   9.5322  1271.20   72.620  1285.36  102.812  1257.10  102.588  334.169   13.448  330.455   13.571 3.713745 19.10560 
1 1 1   12    1    7 o  380.378   10.371  1662.23   90.352  1695.42  127.731  1628.99  127.824  383.740   14.546  376.100   14.855 7.639648 20.79070 
1 1 1   12    1    8 o  259.900   8.3081  775.806   49.437  759.861   69.626  792.018   70.206  256.944   11.852  262.349   11.703 -5.404968 16.65632 
1 1 1   12    1    9 o  134.990   6.7277  209.520   20.754  230.533   29.038  187.580   29.672  141.452   9.0017  127.423   10.244 14.02959 13.63725 
1 1 1   12    1   10 o  383.166   10.371  1686.51   91.012  1630.63  127.948  1743.74  129.486  376.325   14.860  389.214   14.538 -12.88910 20.78884 
1 1 1   12    1   11 o  702.088   16.777  5670.25  270.028  5991.08  381.187  5347.09  382.573  720.161   23.119  679.965   24.583 40.19580 33.74675 
1 1 1   12    1   12 o  625.390   15.103  4495.04  216.531  4400.13  305.584  4590.75  306.862  617.516   21.620  630.836   21.249 -13.32098 30.31434 
1 1 1   12    1   13 o  548.750   13.488  3458.14  169.681  3186.33  239.361  3732.70  240.574  525.787   19.894  569.353   18.456 -43.56573 27.13690 
1 1 1   12    1   14 o  246.823   7.9440  699.426   44.891  652.548   62.914  748.047   64.073  238.175   11.557  255.087   10.983 -16.91194 15.94311 
1 1 1   12    1   15 o  554.273   13.597  3526.66  172.771  3471.76  243.602  3582.23  245.074  549.182   19.380  557.885   19.191 -8.702271 27.27401 
1 1 1   12    1   16 o  225.364   7.5879  583.054   39.146  551.847   54.659  615.918   56.091  219.054   10.919  231.471   10.599 -12.41760 15.21686 
1 1 1   12    1   17 o  306.574   8.8735  1078.78   62.298  1069.91   87.239  1088.02   88.992  305.103   12.499  307.668   12.644 -2.565338 17.77946 
1 1 1   12    1   18 o  301.414   12.262  1044.12   84.552  1044.12   84.552   0.0000   0.0000  301.414   12.262  ?   ?  0.000000 12.26215 
1 1 1   12    1   19 o  1035.37   33.808 12398.05  801.373 12398.05  801.373   0.0000   0.0000  1035.37   33.808  ?   ?  0.000000 33.80824 
1 1 1   12    1   20 o  285.615   11.764  937.584   76.862  937.584   76.862   0.0000   0.0000  285.615   11.764  ?   ?  0.000000 11.76425 
1 1 1   12    1   22 o  596.214   14.383  4082.17  196.592  4110.46  276.217  4053.12  279.864  597.394   20.198  593.148   20.613 4.245728 28.85961 
1 1 1   12    1   23 o  531.805   13.013  3247.51  158.652  3183.50  222.473  3313.75  226.312  525.740   18.488  536.407   18.431 -10.66803 26.10581 
1 1 1   12    1   24 o  221.303   7.3396  562.359   37.184  547.763   51.059  578.841   54.260  218.224   10.235  224.316   10.581 -6.092300 14.72131 
1 1 1   12    1   25 o  546.686   13.308  3435.07  166.782  3374.32  233.730  3498.10  238.059  540.757   18.883  550.597   18.888 -9.839966 26.70873 
1 1 1   12    1   26 o  124.004   6.2555  176.837   17.725  200.383   23.801  147.516   26.560  131.903   7.9076  112.852   10.383 19.05056 13.05109 
1 1 1   12    1   27 o  277.978   11.992  890.435   76.240   0.0000   0.0000  890.435   76.240  ?   ?   277.978   11.992 0.000000 11.99214 
1 1 1   12    1   28 o  206.973   10.472  493.850   49.525   0.0000   0.0000  493.850   49.525  ?   ?   206.973   10.472 0.000000 10.47180 
1 1 1   12    1   29 o  242.801   7.6528  677.773   42.543  685.387   58.384  669.154   62.119  243.842   10.469  240.822   11.283 3.020370 15.39193 
1 1 1   12    1   30 o  396.719   10.461  1813.30   95.058  1912.73  132.178  1706.78  136.808  406.586   14.203  383.675   15.587 22.91049 21.08704 
1 1 1   12    1   31 o   73.941   6.2062   63.220   10.423   59.338   14.262   67.670   15.270   71.269   8.9245   76.182   8.9119 -4.912827 12.61227 
1 1 1   12    1   32 o  318.191   9.0028  1166.40   65.604  1245.91   90.746  1079.34   94.952  328.210   12.081  305.077   13.611 23.13330 18.19950 
1 1 1   12    1   33 o  232.646   7.5279  623.207   40.095  638.578   54.975  605.738   58.606  235.054   10.227  228.726   11.211 6.328033 15.17494 
1 1 1   12    1   34 o  158.888   6.5449  290.736   23.788  292.048   32.337  289.188   35.119  158.930   8.9112  158.013   9.7423 0.9162903 13.20307 
1 1 1   12    1   35 o  192.351   7.0300  426.321   30.947  457.737   42.259  389.988   45.446  198.941   9.2919  183.283   10.865 15.65746 14.29625 
1 1 1   12    1   36 o  101.927   8.6457  120.707   20.011  120.707   20.011   0.0000   0.0000  101.927   8.6457  ?   ?  0.000000 8.645690 
1 1 1   12    1   37 f   73.057   8.8890   62.528   14.581   62.528   14.581   0.0000   0.0000   73.057   8.8890  ?   ?  0.000000 8.888961 
1 1 1   12    1   38 o  137.542   6.4555  218.295   20.298  229.881   27.588  204.621   29.971  140.798   8.5879  132.541   9.9362 8.257706 13.13323 
1 1 1   12    1   39 f   76.996   6.6825   68.832   11.679   76.054   16.230   61.078   16.818   80.582   8.9358   71.778   10.534 8.803894 13.81359 
1 1 1   12    1   40 o  109.168   8.6861  138.935   21.559  138.935   21.559   0.0000   0.0000  109.168   8.6861  ?   ?  0.000000 8.686085 
1 1 1   12    1   41 o  200.426   10.713  470.987   49.046   0.0000   0.0000  470.987   49.046  ?   ?   200.426   10.713 0.000000 10.71348 
1 1 1   12    1   42 o   92.547   9.7499  101.269   20.375   0.0000   0.0000  101.269   20.375  ?   ?    92.547   9.7499 0.000000 9.749914 
1 1 1   12    1   43 f   89.088   6.7427   92.642   13.668  128.816   18.689   51.038   20.042  104.832   7.8332   63.849   14.072 40.98296 16.10567 
1 1 1   12    1   44 o  142.055   6.7213  235.383   21.826  260.659   29.510  204.861   32.429  148.651   8.6978  130.643   10.928 18.00826 13.96687 
1 1 1   12    1   45 o   51.283   7.2526   31.367   8.2887   31.567   11.697   31.165   11.747   50.507   10.447   50.146   10.554 0.3612518 14.85002 
1 1 1   12    1   46 o   63.489   7.3589   48.015   10.512   43.812   13.268   55.103   17.231   59.654   10.059   66.302   11.768 -6.647915 15.48112 
1 1 1   12    1   47 o   55.781   8.6139   37.975   10.661   43.336   15.077   32.614   15.076   58.326   11.683   49.963   13.029 8.362953 17.50043 
1 1 1   12    1   48 o  108.275   7.0687  139.574   17.450  151.768   23.355  124.164   26.254  111.504   9.2190   98.893   11.814 12.61067 14.98518 
1 1 1   12    1   49 o   67.795   10.279   57.938   15.475   57.938   15.475   0.0000   0.0000   67.795   10.279  ?   ?  0.000000 10.27899 
1 1 1   12    1   50 o   31.589   11.420   11.568   10.615   11.568   10.615   0.0000   0.0000   31.589   11.420  ?   ?  0.000000 11.42018 
1 1 1   12    1   51 o   89.655   7.0396   97.340   14.353  105.933   18.806   85.354   22.212   92.008   9.0322   79.506   12.607 12.50220 15.50849 
1 1 1   12    1   52 o   68.687   7.5028   58.047   11.622   54.885   15.256   62.418   17.940   64.635   10.668   67.954   11.952 -3.318840 16.02076 
1 1 1   12    2    0 f  595.911   14.579  4080.60  199.169  3978.88  281.646  4182.37  281.690  587.282   20.953  602.224   20.434 -14.94226 29.26727 
1 1 1   12    2    1 o  199.173   7.4916  455.679   34.145  433.553   48.285  477.812   48.293  194.032   10.899  203.767   10.372 -9.734741 15.04584 
1 1 1   12    2    2 o  329.822   9.4769  1249.46   71.581  1155.52  101.147  1343.71  101.314  316.778   13.963  341.750   12.955 -24.97177 19.04720 
1 1 1   12    2    3 o  401.815   10.779  1855.05   99.197  1879.43  140.021  1830.47  140.553  403.983   15.146  398.647   15.409 5.336365 21.60638 
1 1 1   12    2    4 o  527.206   13.177  3193.92  159.253  3029.23  224.757  3359.97  225.681  512.361   19.169  539.807   18.263 -27.44574 26.47664 
1 1 1   12    2    5 o  469.027   12.057  2528.56  129.527  2452.10  182.861  2605.56  183.500  461.189   17.327  475.493   16.861 -14.30423 24.17650 
1 1 1   12    2    6 o  683.119   16.389  5370.01  256.657  4978.38  362.886  5761.99  363.050  655.787   24.180  706.044   22.459 -50.25745 33.00097 
1 1 1   12    2    7 o  317.257   9.2677  1156.13   67.331  1116.57   95.326  1195.52   95.116  311.417   13.384  322.306   12.899 -10.88989 18.58813 
1 1 1   12    2    8 o  384.627   10.451  1699.64   92.065  1587.11  130.130  1812.41  130.269  371.160   15.327  396.792   14.345 -25.63205 20.99252 
1 1 1   12    2    9 o  121.608   6.6542  170.123   18.480  153.592   25.910  187.240   26.365  115.254   9.9023  127.412   9.0862 -12.15818 13.43927 
1 1 1   12    2   10 o   62.216   6.4822   44.875   9.1099   28.970   12.642   62.056   13.139   49.247   11.420   73.116   7.9677 -23.86871 13.92495 
1 1 1   12    2   11 o  292.690   8.7732  983.811   58.800  894.556   82.412  1076.36   83.919  278.761   12.931  305.918   11.989 -27.15744 17.63429 
1 1 1   12    2   12 o  267.954   8.3564  824.480   51.268  744.932   71.833  907.075   73.195  254.397   12.354  280.860   11.392 -26.46237 16.80471 
1 1 1   12    2   13 o  257.962   8.1682  764.059   48.243  677.525   67.612  853.809   68.857  242.626   12.195  272.525   11.044 -29.89967 16.45288 
1 1 1   12    2   14 o  414.900   10.883  1976.69  103.420  1835.40  145.609  2120.54  146.915  399.363   15.937  429.408   14.947 -30.04495 21.84934 
1 1 1   12    2   15 o  1056.16   24.251 12847.83  587.161 12196.04  829.526 13502.29  831.219  1025.66   35.333  1079.82   33.620 -54.16113 48.77169 
1 1 1   12    2   16 o  680.917   16.198  5324.71  252.843  5164.68  356.727  5486.26  358.426  669.521   23.277  690.163   22.685 -20.64160 32.50301 
1 1 1   12    2   17 o  448.680   16.222  2314.67  166.576  2314.67  166.576   0.0000   0.0000  448.680   16.222  ?   ?  0.000000 16.22156 
1 1 1   12    2   18 o  1118.89   25.584 14413.19  656.235 13925.86  926.807 14903.16  929.312  1096.59   36.920  1134.81   35.767 -38.22107 51.40410 
1 1 1   12    2   19 o  212.751   7.3558  519.629   35.821  498.643   49.691  542.336   51.687  208.233   10.443  217.189   10.411 -8.955460 14.74611 
1 1 1   12    2   21 o  738.624   24.598  6291.18  415.933  6291.18  415.933   0.0000   0.0000  738.624   24.598  ?   ?  0.000000 24.59841 
1 1 1   12    2   22 o  255.607   11.012  751.105   64.377  751.105   64.377   0.0000   0.0000  255.607   11.012  ?   ?  0.000000 11.01227 
1 1 1   12    2   23 o  632.219   15.048  4592.49  218.095  4401.33  306.423  4788.75  310.483  617.752   21.671  644.510   21.042 -26.75787 30.20618 
1 1 1   12    2   24 o  599.097   14.408  4124.77  197.875  4061.56  277.706  4189.97  282.018  593.357   20.447  602.675   20.442 -9.318298 28.91255 
1 1 1   12    2   25 o  759.702   17.688  6647.75  308.057  6285.11  433.279  7018.47  438.078  736.266   25.710  778.461   24.579 -42.19452 35.56847 
1 1 1   12    2   26 o  702.278   16.533  5683.74  266.178  5490.34  373.954  5882.35  378.960  687.862   23.750  712.205   23.242 -24.34302 33.23043 
1 1 1   12    2   27 o  319.796   8.9651  1175.46   65.660  1178.31   90.783  1172.34   95.079  319.783   12.407  318.885   13.034 0.8980408 17.99493 
1 1 1   12    2   28 o  174.459   9.9930  351.036   39.799   0.0000   0.0000  351.036   39.799  ?   ?   174.459   9.9930 0.000000 9.993006 
1 1 1   12    2   29 o  148.230   9.6268  253.726   32.536   0.0000   0.0000  253.726   32.536  ?   ?   148.230   9.6268 0.000000 9.626842 
1 1 1   12    2   30 o  111.427   6.2069  142.980   15.792  147.702   21.176  137.062   23.705  113.063   8.2262  108.726   9.6093 4.336784 12.64950 
1 1 1   12    2   31 o  508.821   12.765  2992.13  148.781  3164.31  207.795  2811.00  213.123  521.439   17.408  490.731   18.980 30.70819 25.75433 
1 1 1   12    2   32 f  366.733   9.8809  1550.72   82.995  1599.58  114.965  1497.55  119.938  371.521   13.521  359.134   14.598 12.38614 19.89804 
1 1 1   12    2   33 o   28.654   8.8578   9.4203   6.4065   24.287   9.5769  -2.6213   8.6190   45.059   9.5673   20.892   9.2151 24.16732 13.28352 
1 1 1   12    2   34 o  450.860   11.600  2353.93  119.790  2457.82  166.850  2243.40  172.088  458.677   15.892  437.484   17.192 21.19238 23.41226 
1 1 1   12    2   35 o  305.595   8.7901  1077.94   61.516  1102.30   84.747  1050.81   89.436  308.105   12.021  300.478   13.015 7.626343 17.71708 
1 1 1   12    2   36 o  313.802   8.9842  1137.66   64.563  1203.32   89.055  1064.92   93.737  321.717   12.097  302.068   13.571 19.64880 18.17976 
1 1 1   12    2   37 o  326.983   12.756  1246.62   95.434  1246.62   95.434   0.0000   0.0000  326.983   12.756  ?   ?  0.000000 12.75590 
1 1 1   12    2   38 o  246.467   10.779  706.437   60.755  706.437   60.755   0.0000   0.0000  246.467   10.779  ?   ?  0.000000 10.77898 
1 1 1   12    2   39 o  130.690   6.5315  197.294   19.506  214.169   26.466  177.226   28.862  135.816   8.5437  123.119   10.321 12.69771 13.39821 
1 1 1   12    2   40 o   59.415   6.9370   41.290   9.2711   34.527   13.245   47.787   12.982   53.440   11.171   63.549   9.1766 -10.10865 14.45704 
1 1 1   12    2   41 o  206.682   7.3412  494.929   34.728  521.954   47.139  462.851   51.357  211.401   9.7532  198.393   11.339 13.00717 14.95680 
1 1 1   12    2   42 o  116.474   6.4458  157.413   17.144  174.090   23.118  137.037   25.555  122.029   8.3137  107.549   10.499 14.48011 13.39167 
1 1 1   12    2   43 o   33.712   10.534   13.395   9.0337   0.0000   0.0000   13.395   9.0337  ?   ?    33.712   10.534 0.000000 10.53400 
1 1 1   12    2   44 o   20.931   8.5323   2.1059   6.4525   0.0000   0.0000   2.1059   6.4525  ?   ?    20.931   8.5323 0.000000 8.532338 
1 1 1   12    2   45 o   12.610   6.0594  -7.4089   5.1087 -15.7118   5.8292   20.090   10.608   11.083   5.5394   40.192   11.132 -29.10868 12.43409 
1 1 1   12    2   46 o  116.022   6.5085  158.010   17.241  151.851   22.463  166.840   26.898  112.663   8.7664  117.338   10.098 -4.674934 13.37207 
1 1 1   12    2   47 o   20.938   8.8177   1.1181   7.2105   8.9994   10.104  -7.0623   10.293   29.767   11.078   20.414   9.4228 9.353291 14.54333 
1 1 1   12    2   48 o   63.089   7.7889   48.170   11.026   53.140   14.845   42.056   16.466   65.107   10.288   56.393   13.003 8.714161 16.58055 
1 1 1   12    2   49 o   68.435   7.3618   56.493   11.368   54.613   14.531   59.460   18.252   65.994   9.9105   67.476   12.250 -1.482048 15.75730 
1 1 1   12    2   50 o   24.261   9.3936   5.2841   7.4420  -8.2344   9.5296   26.416   11.915   18.752   8.7923   44.635   11.555 -25.88354 14.51960 
1 1 1   12    2   51 o   93.580   9.2989  110.115   19.685  110.115   19.685   0.0000   0.0000   93.580   9.2989  ?   ?  0.000000 9.298924 
1 1 1   12    2   52 o   53.038   8.2759   35.342   9.7340   25.278   12.059   54.161   16.491   42.887   11.865   63.348   11.789 -20.46125 16.72601 
1 1 1   12    3    0 o  357.153   9.9426  1465.02   81.326  1411.81  114.954  1518.34  115.072  350.219   14.348  363.264   13.843 -13.04550 19.93785 
1 1 1   12    3    1 o  636.584   15.413  4659.65  224.921  4337.78  318.002  4981.87  318.171  612.668   22.681  656.977   21.153 -44.30914 31.01407 
1 1 1   12    3    2 o  245.943   8.1339  694.737   45.797  756.990   64.789  632.570   64.744  256.528   11.043  234.367   12.091 22.16138 16.37516 
1 1 1   12    3    3 o  407.761   10.887  1910.48  101.675  1876.95  143.732  1944.06  143.847  403.649   15.562  410.847   15.300 -7.197205 21.82328 
1 1 1   12    3    4 o  203.612   7.5385  476.251   35.127  518.017   49.487  433.837   49.869  212.180   10.204  194.042   11.259 18.13745 15.19491 
1 1 1   12    3    5 o  346.928   9.7926  1382.66   77.804  1456.04  109.676  1308.31  110.391  355.677   13.475  337.030   14.320 18.64618 19.66368 
1 1 1   12    3    6 o  577.231   14.195  3830.70  187.838  3733.06  265.268  3928.89  266.019  568.560   20.385  583.398   19.920 -14.83789 28.50183 
1 1 1   12    3    7 o  644.975   15.592  4785.53  230.536  4514.71  325.877  5056.84  326.177  624.770   22.791  661.577   21.535 -36.80737 31.35602 
1 1 1   12    3    8 o  531.172   13.268  3242.43  161.564  3411.91  228.576  3073.23  228.394  543.925   18.358  516.016   19.342 27.90881 26.66644 
1 1 1   12    3    9 o  698.742   16.716  5619.20  267.755  5760.23  378.606  5478.09  378.720  705.691   23.436  688.007   24.049 17.68402 33.57943 
1 1 1   12    3   10 f  110.650   6.5870  140.919   16.633  125.415   23.319  156.978   23.732  104.063   9.8937  116.619   8.9452 -12.55634 13.33801 
1 1 1   12    3   11 o  440.483   11.484  2229.36  115.860  2272.25  163.092  2185.67  164.621  444.194   16.043  435.576   16.516 8.617554 23.02496 
1 1 1   12    3   12 o  451.674   11.686  2343.90  120.899  2362.50  170.078  2324.90  171.891  452.949   16.407  449.286   16.718 3.663513 23.42378 
1 1 1   12    3   13 o  399.673   10.666  1834.53   97.642  1785.91  137.251  1884.34  138.937  393.937   15.227  404.686   15.002 -10.74878 21.37569 
1 1 1   12    3   14 o  1027.66   23.799 12170.34  560.661 12836.89  792.006 11500.80  793.785  1052.36   32.870  995.349   34.842 57.01483 47.89946 
1 1 1   12    3   15 o  492.844   12.396  2789.43  139.939  2645.04  197.117  2936.15  198.700  479.400   17.968  505.212   17.181 -25.81134 24.86048 
1 1 1   12    3   16 o  211.100   10.438  512.454   50.355  512.454   50.355   0.0000   0.0000  211.100   10.438  ?   ?  0.000000 10.43773 
1 1 1   12    3   17 o  627.153   15.103  4515.44  217.133  4503.69  306.116  4527.34  308.039  625.480   21.380  627.112   21.459 -1.632629 30.29169 
1 1 1   12    3   18 o  1088.51   24.996 13639.11  623.729 13657.57  880.897 13620.55  883.280  1086.36   35.419  1084.84   35.565 1.517578 50.19295 
1 1 1   12    3   19 o  347.059   13.741  1384.63  109.106   0.0000   0.0000  1384.63  109.106  ?   ?   347.059   13.741 0.000000 13.74057 
1 1 1   12    3   20 o  298.053   8.7179  1019.71   59.503  1041.08   82.866  996.959   85.494  300.970   12.035  294.467   12.695 6.503082 17.49248 
1 1 1   12    3   21 o  283.767   11.734  925.605   76.170  925.605   76.170   0.0000   0.0000  283.767   11.734  ?   ?  0.000000 11.73445 
1 1 1   12    3   22 o  1218.00   39.721 17271.74  1107.62 17271.74  1107.62   0.0000   0.0000  1218.00   39.721  ?   ?  0.000000 39.72132 
1 1 1   12    3   23 o  112.859   8.4680  146.931   21.749  146.931   21.749   0.0000   0.0000  112.859   8.4680  ?   ?  0.000000 8.468018 
1 1 1   12    3   24 o  443.150   15.839  2261.09  160.645  2261.09  160.645   0.0000   0.0000  443.150   15.839  ?   ?  0.000000 15.83861 
1 1 1   12    3   25 o  595.256   14.276  4074.62  194.811  3901.34  273.100  4254.13  277.972  581.101   20.533  606.957   20.005 -25.85645 28.66719 
1 1 1   12    3   26 o  185.248   6.9151  394.274   29.315  398.593   39.889  389.201   43.226  186.079   9.3813  183.785   10.301 2.293274 13.93264 
1 1 1   12    3   27 o  593.842   14.285  4062.77  194.466  3948.39  272.401  4181.66  277.709  583.541   20.394  600.617   20.198 -17.07617 28.70348 
1 1 1   12    3   28 o  149.171   6.4854  255.864   22.125  260.099   29.842  250.694   32.971  150.216   8.7030  147.351   9.8167 2.864899 13.11908 
1 1 1   12    3   29 o  218.144   10.814  549.062   53.911   0.0000   0.0000  549.062   53.911  ?   ?   218.144   10.814 0.000000 10.81406 
1 1 1   12    3   30 o  430.216   16.019  2147.14  157.707   0.0000   0.0000  2147.14  157.707  ?   ?   430.216   16.019 0.000000 16.01857 
1 1 1   12    3   31 o  268.339   11.926  832.540   73.182   0.0000   0.0000  832.540   73.182  ?   ?   268.339   11.926 0.000000 11.92633 
1 1 1   12    3   32 o  165.410   6.6889  314.880   25.311  335.134   34.196  290.335   37.644  170.413   8.7829  158.351   10.428 12.06203 13.63382 
1 1 1   12    3   33 o  283.676   8.3533  927.263   54.263  911.889   74.358  944.778   79.366  280.633   11.583  285.513   12.154 -4.880280 16.78920 
1 1 1   12    3   34 o  124.071   6.2875  177.400   17.825  173.715   24.068  181.878   26.528  122.478   8.6271  125.235   9.3068 -2.756348 12.69029 
1 1 1   12    3   35 f  256.655   7.9911  759.660   46.960  786.983   64.206  728.230   68.861  260.592   10.771  250.316   12.035 10.27579 16.15127 
1 1 1   12    3   36 o  389.255   10.431  1754.80   92.998  1842.18  128.811  1659.66  134.405  397.121   14.172  376.150   15.621 20.97122 21.09148 
1 1 1   12    3   37 o  305.425   8.8428  1078.32   61.850  1112.38   84.902  1039.81   90.283  309.126   12.004  298.364   13.233 10.76227 17.86576 
1 1 1   12    3   38 o   93.404   9.5094  102.010   20.078   0.0000   0.0000  102.010   20.078  ?   ?    93.404   9.5094 0.000000 9.509376 
1 1 1   12    3   39 o  184.827   9.5363  397.038   40.269  397.038   40.269   0.0000   0.0000  184.827   9.5363  ?   ?  0.000000 9.536317 
1 1 1   12    3   40 o  220.084   10.212  564.963   51.383  564.963   51.383   0.0000   0.0000  220.084   10.212  ?   ?  0.000000 10.21211 
1 1 1   12    3   41 o   78.944   9.7955   73.721   17.347   0.0000   0.0000   73.721   17.347  ?   ?    78.944   9.7955 0.000000 9.795485 
1 1 1   12    3   42 o   97.967   6.4714  111.529   14.452  109.493   19.401  114.067   21.663   96.490   8.8700   98.248   9.7466 -1.758545 13.17847 
1 1 1   12    3   43 o   27.758   8.8442   8.8869   6.3392   6.5975   9.1750   10.978   8.7688   27.626   10.497   31.229   10.432 -3.603687 14.79916 
1 1 1   12    3   44 f   23.556   10.305  -1.6872   10.576   0.0000   0.0000  -1.6872   10.576  ?   ?    23.556   10.305 0.000000 10.30477 
1 1 1   12    3   45 o   66.185   12.177   54.740   17.795   0.0000   0.0000   54.740   17.795  ?   ?    66.185   12.177 0.000000 12.17739 
1 1 1   12    3   46 o  132.315   6.8709  205.953   20.770  184.787   27.570  233.730   31.584  123.679   9.8039  139.052   9.9742 -15.37263 13.98577 
1 1 1   12    3   47 o   42.749   9.8681   22.974   9.4749   31.971   13.299   13.698   13.503   49.856   11.817   35.144   12.854 14.71138 17.46066 
1 1 1   12    3   48 o   30.795   10.330   11.293   8.5961   13.766   11.656   8.3434   12.728   34.152   12.007   30.835   12.183 3.317253 17.10542 
1 1 1   12    3   49 o   55.801   13.207   41.838   16.631   0.0000   0.0000   41.838   16.631  ?   ?    55.801   13.207 0.000000 13.20722 
1 1 1   12    3   50 o   93.974   6.8875  105.969   14.735   97.661   19.229  117.787   22.933   88.333   9.6526   96.315   10.559 -7.981758 14.30645 
1 1 1   12    3   51 f   46.091   8.9706   27.085   9.1373   30.670   11.970   22.077   14.145   47.952   11.107   40.130   13.245 7.821804 17.28571 
1 1 1   12    3   52 o   44.352   11.637   26.882   11.978   26.882   11.978   0.0000   0.0000   44.352   11.637  ?   ?  0.000000 11.63696 
1 1 1   12    4    0 o  489.491   12.425  2753.50  139.312  2689.99  197.078  2816.93  196.955  483.145   17.824  494.490   17.402 -11.34494 24.91005 
1 1 1   12    4    1 o  368.388   10.135  1558.88   85.511  1414.52  120.842  1703.67  121.021  350.431   15.078  384.793   13.741 -34.36124 20.40003 
1 1 1   12    4    2 o  245.849   8.1122  694.212   45.658  632.889   64.463  755.942   64.677  234.426   12.035  256.347   11.032 -21.92032 16.32628 
1 1 1   12    4    3 o  837.319   19.676  8082.55  377.686  7455.94  534.114  8709.23  534.143  800.965   29.137  866.608   26.919 -65.64288 39.66879 
1 1 1   12    4    4 o  321.241   9.3297  1185.40   68.633  1135.32   97.060  1235.49   97.065  314.000   13.515  327.643   12.948 -13.64288 18.71707 
1 1 1   12    4    5 o  730.004   17.373  6136.27  290.742  5987.11  410.892  6285.84  411.451  718.913   24.970  736.826   24.392 -17.91364 34.90657 
1 1 1   12    4    6 o  449.356   11.687  2320.83  120.290  2390.20  169.720  2250.80  170.514  455.445   16.282  441.862   16.865 13.58374 23.44148 
1 1 1   12    4    7 o  373.550   10.255  1603.18   87.732  1522.88  123.697  1684.46  124.451  363.591   14.872  382.504   14.217 -18.91290 20.57437 
1 1 1   12    4    8 o  102.309   6.5678  120.549   15.323  114.569   21.489  126.733   21.854   99.454   9.5424  104.682   9.2002 -5.227806 13.25521 
1 1 1   12    4    9 o  654.451   15.795  4927.46  236.965  4925.23  335.142  4929.69  335.096  652.708   22.431  653.007   22.418 -0.2990723 31.71332 
1 1 1   12    4   10 o  308.593   9.1099  1093.78   64.376  957.158   90.918  1231.15   91.166  288.255   13.799  327.164   12.177 -38.90860 18.40301 
1 1 1   12    4   11 o  198.068   7.4353  450.637   33.701  467.821   47.371  433.028   47.954  201.622   10.283  193.915   10.830 7.707108 14.93431 
1 1 1   12    4   12 o  507.130   12.760  2955.62  148.231  2867.08  208.769  3045.63  210.503  498.779   18.289  514.155   17.887 -15.37601 25.58172 
1 1 1   12    4   13 o  548.115   13.540  3450.43  170.135  3313.23  239.537  3590.11  241.692  536.185   19.520  558.258   18.913 -22.07306 27.17960 
1 1 1   12    4   14 o  534.181   13.232  3276.16  162.032  3055.80  228.121  3500.52  230.188  515.059   19.355  551.461   18.233 -36.40210 26.59048 
1 1 1   12    4   15 o  627.354   21.457  4533.63  308.137  4533.63  308.137   0.0000   0.0000  627.354   21.457  ?   ?  0.000000 21.45717 
1 1 1   12    4   16 f  495.469   12.438  2818.85  141.160  2627.57  198.638  3013.99  200.637  477.862   18.166  511.948   17.120 -34.08545 24.96158 
1 1 1   12    4   17 o  235.252   7.7757  635.318   41.877  580.088   58.423  693.676   60.056  224.575   11.385  245.676   10.689 -21.10075 15.61656 
1 1 1   12    4   18 o  629.097   21.586  4556.23  310.848   0.0000   0.0000  4556.23  310.848  ?   ?   629.097   21.586 0.000000 21.58615 
1 1 1   12    4   19 o  928.667   21.540  9918.32  458.569 10089.23  647.198  9746.01  649.838  934.644   30.246  918.439   30.908 16.20575 43.24495 
1 1 1   12    4   20 o  471.634   11.928  2554.07  128.856  2506.87  180.724  2602.88  183.776  466.841   16.915  475.711   16.879 -8.870331 23.89545 
1 1 1   12    4   21 o  653.831   15.585  4910.11  233.606  4786.45  328.548  5036.55  332.221  644.477   22.271  661.169   21.949 -16.69257 31.26942 
1 1 1   12    4   22 o  340.474   9.3973  1330.86   73.277  1276.63  101.875  1389.01  105.479  333.181   13.365  347.568   13.263 -14.38690 18.82863 
1 1 1   12    4   23 o  368.992   13.855  1566.16  116.989  1566.16  116.989   0.0000   0.0000  368.992   13.855  ?   ?  0.000000 13.85475 
1 1 1   12    4   24 f  228.176   10.362  598.848   54.058  598.848   54.058   0.0000   0.0000  228.176   10.362  ?   ?  0.000000 10.36158 
1 1 1   12    4   25 o  356.863   13.479  1466.18  110.075  1466.18  110.075   0.0000   0.0000  356.863   13.479  ?   ?  0.000000 13.47933 
1 1 1   12    4   26 o   76.534   6.3966   67.664   11.120   74.837   14.730   58.157   16.958   80.341   8.1083   70.328   10.868 10.01327 13.55968 
1 1 1   12    4   27 o  105.790   6.1269  128.834   14.795  115.192   19.502  147.333   22.710   99.784   8.6097  112.917   8.8436 -13.13283 12.34246 
1 1 1   12    4   28 o  425.051   10.887  2079.84  105.993  1995.40  147.188  2170.80  152.760  415.408   15.483  433.323   15.403 -17.91547 21.83955 
1 1 1   12    4   29 o  294.327   8.5491  996.449   57.622  994.928   79.101  998.169   84.109  293.641   11.775  293.995   12.508 -0.3537903 17.17846 
1 1 1   12    4   30 o  132.990   6.3829  203.544   19.403  206.628   25.951  199.633   29.219  133.790   8.5052  131.345   9.7740 2.444595 12.95647 
1 1 1   12    4   31 o  196.529   10.508  446.335   47.169   0.0000   0.0000  446.335   47.169  ?   ?   196.529   10.508 0.000000 10.50781 
1 1 1   12    4   32 f  170.267   10.076  335.313   39.154   0.0000   0.0000  335.313   39.154  ?   ?   170.267   10.076 0.000000 10.07612 
1 1 1   12    4   33 o  138.290   6.4529  220.268   20.401  227.528   27.276  211.049   30.735  140.308   8.5202  134.894   10.010 5.413818 13.14531 
1 1 1   12    4   34 o  327.070   9.2271  1234.83   69.115  1290.80   95.102  1172.18  100.617  333.451   12.463  317.257   13.868 16.19391 18.64532 
1 1 1   12    4   35 o  124.507   6.3453  178.733   18.051  173.472   24.147  185.397   27.178  122.344   8.6656  126.372   9.4498 -4.027985 12.82150 
1 1 1   12    4   36 o   98.614   6.2842  112.311   14.133  106.956   18.598  119.628   21.740   95.911   8.5483  101.322   9.4694 -5.411018 12.75706 
1 1 1   12    4   37 o  133.161   6.4719  204.568   19.697  205.175   26.333  203.796   29.679  133.016   8.6831  132.347   9.8527 0.6689148 13.13287 
1 1 1   12    4   38 o  127.083   8.7411  187.566   25.311  187.566   25.311   0.0000   0.0000  127.083   8.7411  ?   ?  0.000000 8.741117 
1 1 1   12    4   39 o   40.618   8.3069   19.761   7.4738   27.255   10.224   11.160   10.953   47.641   9.6916   32.986   11.636 14.65445 15.14360 
1 1 1   12    4   41 o   76.328   9.1494   68.734   15.691   68.734   15.691   0.0000   0.0000   76.328   9.1494  ?   ?  0.000000 9.149395 
1 1 1   12    4   42 o  207.018   7.4607  498.244   35.349  540.839   47.699  446.352   52.648  214.656   9.7184  193.818   11.907 20.83801 15.36940 
1 1 1   12    4   43 o   36.011   9.2264   15.810   7.6503   7.5387   9.7512   29.050   12.338   28.859   10.854   48.514   11.304 -19.65511 15.67106 
1 1 1   12    4   44 o   21.307   8.5628   2.6443   6.3945   9.4367   7.7971 -11.3097   11.176   29.072   9.8380   20.096   9.4536 8.976563 13.64391 
1 1 1   12    4   45 o   48.662   12.430   30.014   13.914   0.0000   0.0000   30.014   13.914  ?   ?    48.662   12.430 0.000000 12.42958 
1 1 1   12    4   46 o  160.494   10.941  314.531   40.013   0.0000   0.0000  314.531   40.013  ?   ?   160.494   10.941 0.000000 10.94089 
1 1 1   12    4   47 o   38.495   10.141   18.697   9.0729   18.623   12.267   18.786   13.481   38.537   12.306   38.899   12.933 -0.3620338 17.85224 
1 1 1   12    4   48 o   60.266   7.7122   43.996   10.411   32.457   13.335   62.010   16.661   49.898   11.837   70.147   10.699 -20.24828 15.95609 
1 1 1   12    4   49 o   52.556   8.4752   34.131   9.8638   35.157   12.587   32.498   15.879   52.234   10.866   48.902   13.648 3.332649 17.44483 
1 1 1   12    4   50 o   60.088   8.1116   44.467   10.889   61.661   13.927   17.434   17.463   70.494   8.8099   38.052   14.476 32.44243 16.94637 
1 1 1   12    4   51 o   48.810   8.6213   30.094   9.2940   29.996   12.052   30.236   14.599   47.299   11.275   46.454   13.130 0.8446541 17.30622 
1 1 1   12    4   52 o   13.659   6.4568  -5.6017   5.3300  -2.0757   6.5378 -12.5901   9.2040   17.531   7.8605   16.639   8.0303 0.8918438 11.23713 
1 1 1   12    5    0 o  511.016   12.841  3001.39  150.309  3077.31  212.795  2925.79  212.344  516.770   17.990  503.807   18.417 12.96353 25.74500 
1 1 1   12    5    1 o  239.329   7.9770  657.838   43.704  636.286   61.869  679.303   61.746  235.115   11.514  242.985   11.114 -7.869400 16.00287 
1 1 1   12    5    2 o  1150.89   26.556 15337.83  700.642 15607.43  990.817 15068.18  990.898  1154.59   37.484  1134.01   38.171 20.58130 53.49825 
1 1 1   12    5    3 o  444.971   11.580  2275.63  118.027  2244.65  166.807  2306.69  167.023  441.315   16.517  447.411   16.312 -6.096161 23.21391 
1 1 1   12    5    4 o  1036.66   24.036 12426.40  571.211 12467.12  807.815 12385.68  807.813  1033.24   34.151  1029.79   34.266 3.447754 48.37862 
1 1 1   12    5    5 o  382.179   10.413  1678.20   91.143  1681.74  128.887  1674.66  128.905  382.124   14.741  381.313   14.774 0.8113403 20.87046 
1 1 1   12    5    6 o  401.767   10.769  1854.81   99.100  1758.40  139.934  1951.81  140.364  390.630   15.658  411.685   14.897 -21.05542 21.61263 
1 1 1   12    5    7 o  178.569   7.2179  366.381   29.486  358.037   41.370  374.996   42.037  176.298   10.281  180.445   10.204 -4.147110 14.48499 
1 1 1   12    5    8 o  646.283   15.653  4805.29  231.914  5131.68  327.555  4477.21  328.399  666.452   21.468  622.072   23.068 44.38080 31.51193 
1 1 1   12    5    9 o  471.721   12.124  2557.84  131.003  2636.52  185.072  2478.83  185.461  478.291   16.906  463.660   17.480 14.63040 24.31746 
1 1 1   12    5   10 o  246.821   8.1464  699.695   46.031  695.591   65.050  703.812   65.145  245.842   11.575  247.298   11.523 -1.456177 16.33252 
1 1 1   12    5   11 o  792.872   18.714  7238.92  340.155  7575.58  480.941  6901.95  481.163  808.978   25.967  771.753   27.239 37.22522 37.63321 
1 1 1   12    5   12 o  480.018   12.234  2647.53  134.513  2466.91  189.736  2830.06  190.727  462.687   17.922  495.774   16.806 -33.08707 24.56890 
1 1 1   12    5   13 o  638.215   15.388  4680.47  225.131  4486.87  317.440  4876.39  319.334  623.639   22.240  650.322   21.449 -26.68292 30.89767 
1 1 1   12    5   14 o  507.947   12.774  2963.70  148.625  2918.55  209.079  3009.81  211.313  503.512   18.143  511.344   18.055 -7.831909 25.59596 
1 1 1   12    5   15 o  977.020   22.593 10986.98  506.031 10779.83  714.360 11195.62  716.918  965.148   32.332  983.748   31.832 -18.60046 45.37219 
1 1 1   12    5   16 o  201.445   7.3864  465.947   34.053  422.199   47.340  512.856   49.020  191.535   10.826  211.202   10.154 -19.66788 14.84256 
1 1 1   12    5   17 o  639.954   21.959  4715.49  321.673   0.0000   0.0000  4715.49  321.673  ?   ?   639.954   21.959 0.000000 21.95888 
1 1 1   12    5   18 o  530.097   13.151  3224.82  159.812  3261.50  224.862  3187.39  227.173  532.473   18.449  526.339   18.858 6.134521 26.38166 
1 1 1   12    5   19 o  452.859   11.595  2354.56  120.275  2290.63  168.867  2420.38  171.349  446.283   16.534  458.785   16.318 -12.50168 23.23058 
1 1 1   12    5   20 o  321.863   9.1937  1189.21   67.766  1230.23   94.606  1145.97   97.115  327.162   12.638  315.681   13.450 11.48026 18.45620 
1 1 1   12    5   21 o  324.404   9.1647  1208.10   68.088  1160.35   94.758  1259.07   97.900  317.669   13.040  330.937   12.929 -13.26807 18.36300 
1 1 1   12    5   22 o  819.969   18.988  7734.05  356.915  7211.75  502.538  8265.66  507.000  789.721   27.802  845.937   26.175 -56.21613 38.18505 
1 1 1   12    5   23 o  428.152   11.007  2105.50  107.941  1992.60  150.503  2225.09  154.895  416.046   15.809  439.729   15.389 -23.68277 22.06240 
1 1 1   12    5   24 o  198.626   9.7732  453.897   44.365  453.897   44.365   0.0000   0.0000  198.626   9.7732  ?   ?  0.000000 9.773238 
1 1 1   12    5   25 o  448.311   16.003  2316.84  164.202  2316.84  164.202   0.0000   0.0000  448.311   16.003  ?   ?  0.000000 16.00284 
1 1 1   12    5   26 o  362.690   13.607  1515.97  112.935  1515.97  112.935   0.0000   0.0000  362.690   13.607  ?   ?  0.000000 13.60711 
1 1 1   12    5   27 f  379.051   10.008  1652.44   86.885  1553.81  120.240  1760.20  125.687  366.904   14.323  390.595   14.060 -23.69089 20.07043 
1 1 1   12    5   28 o  166.951   6.6459  320.442   25.385  302.535   34.049  342.848   38.088  161.982   9.2073  172.420   9.6750 -10.43753 13.35592 
1 1 1   12    5   29 o   43.940   7.1557   22.743   6.9601   23.186   8.6010   21.904   11.847   44.136   8.8095   42.921   11.715 1.215321 14.65775 
1 1 1   12    5   30 o   71.026   6.3373   58.383   10.210   59.017   13.145   57.420   16.211   71.183   8.2054   69.854   10.443 1.329010 13.28134 
1 1 1   12    5   31 o  289.228   8.5642  963.179   56.722  1033.33   77.606  882.725   83.110  299.085   11.339  276.014   13.173 23.07062 17.38109 
1 1 1   12    5   32 o  237.885   11.397  654.907   61.973   0.0000   0.0000  654.907   61.973  ?   ?   237.885   11.397 0.000000 11.39736 
1 1 1   12    5   33 o  133.373   9.7864  206.264   29.714   0.0000   0.0000  206.264   29.714  ?   ?   133.373   9.7864 0.000000 9.786371 
1 1 1   12    5   34 o  361.849   9.8629  1512.87   81.739  1551.82  112.624  1469.52  118.816  365.226   13.475  354.925   14.634 10.30090 19.89290 
1 1 1   12    5   35 o  201.501   7.1428  467.959   32.943  460.287   44.282  477.467   49.296  199.376   9.7177  202.871   10.637 -3.494232 14.40759 
1 1 1   12    5   36 o  251.997   7.9688  732.822   45.977  759.284   62.446  701.496   67.943  255.832   10.671  245.461   12.112 10.37128 16.14208 
1 1 1   12    5   37 o  316.187   12.451  1165.64   90.075  1165.64   90.075   0.0000   0.0000  316.187   12.451  ?   ?  0.000000 12.45113 
1 1 1   12    5   38 o  250.047   7.8742  722.472   45.080  687.849   61.019  764.079   66.891  243.051   10.980  256.026   11.426 -12.97586 15.84610 
1 1 1   12    5   39 o  358.719   14.548  1517.58  119.384   0.0000   0.0000  1517.58  119.384  ?   ?   358.719   14.548 0.000000 14.54768 
1 1 1   12    5   40 o  168.585   9.2530  331.080   35.623  331.080   35.623   0.0000   0.0000  168.585   9.2530  ?   ?  0.000000 9.252972 
1 1 1   12    5   41 o  114.319   8.7021  152.810   22.634  152.810   22.634   0.0000   0.0000  114.319   8.7021  ?   ?  0.000000 8.702147 
1 1 1   12    5   42 o  200.928   9.8677  474.703   45.313  474.703   45.313   0.0000   0.0000  200.928   9.8677  ?   ?  0.000000 9.867724 
1 1 1   12    5   43 o   85.210   8.8135   86.021   16.968   86.021   16.968   0.0000   0.0000   85.210   8.8135  ?   ?  0.000000 8.813463 
1 1 1   12    5   44 o  100.601   6.5374  118.305   14.995  115.046   19.204  123.395   24.002   98.509   8.5897  101.244   10.493 -2.735176 13.56071 
1 1 1   12    5   45 o  107.038   6.8654  134.583   16.757  119.285   21.884  156.269   26.055   99.538   9.7137  113.834   10.089 -14.29511 14.00503 
1 1 1   12    5   46 o   82.869   7.2064   81.414   13.554   86.618   17.933   74.480   20.700   84.538   9.4128   76.973   12.132 7.565521 15.35560 
1 1 1   12    5   47 o   84.192   11.836   89.566   22.215   0.0000   0.0000   89.566   22.215  ?   ?    84.192   11.836 0.000000 11.83638 
1 1 1   12    5   48 o   87.307   11.926   97.516   23.246   0.0000   0.0000   97.516   23.246  ?   ?    87.307   11.926 0.000000 11.92580 
1 1 1   12    5   49 o   33.055   9.9259   13.764   8.1227   17.454   9.9894   6.5626   13.955   36.853   10.994   30.397   12.487 6.456579 16.63714 
1 1 1   12    5   50 o   38.207   9.8345   18.879   8.6644   18.583   10.735   19.434   14.676   37.612   11.436   38.600   13.481 -0.9879532 17.67814 
1 1 1   12    5   51 o   91.862   12.286  113.184   25.225   0.0000   0.0000  113.184   25.225  ?   ?    91.862   12.286 0.000000 12.28619 
1 1 1   12    5   52 o   63.176   7.6908   49.334   10.909   40.224   13.337   67.751   18.963   54.974   10.968   70.726   12.132 -15.75198 16.35487 
1 1 1   12    6    0 o  317.594   9.2278  1158.36   67.113  1067.67   95.114  1248.28   94.711  304.539   13.659  329.441   12.564 -24.90225 18.55830 
1 1 1   12    6    1 o  522.414   13.055  3135.48  156.342  3109.09  221.338  3161.76  220.865  519.260   18.624  523.679   18.426 -4.418274 26.19906 
1 1 1   12    6    2 o   82.131   6.4527   77.842   12.052   68.411   17.230   86.876   16.863   76.545   10.063   86.588   8.6093 -10.04234 13.24292 
1 1 1   12    6    3 o  644.347   15.556  4776.28  229.788  4715.20  324.954  4837.38  324.984  638.629   22.230  646.930   21.945 -8.301086 31.23698 
1 1 1   12    6    4 o  406.115   10.839  1895.20  100.820  1780.38  142.477  2010.36  142.684  393.043   15.845  417.820   14.921 -24.77679 21.76445 
1 1 1   12    6    5 f  551.533   13.677  3496.72  172.924  3554.49  244.553  3438.96  244.549  554.961   19.252  545.793   19.577 9.168091 27.45692 
1 1 1   12    6    6 o  314.376   9.2150  1135.29   66.340  1118.97   93.845  1151.59   93.793  311.755   13.161  316.295   12.963 -4.539734 18.47264 
1 1 1   12    6    7 o  871.954   20.436  8770.49  408.490  9174.95  577.550  8365.63  577.834  888.781   28.383  848.076   29.768 40.70453 41.13009 
1 1 1   12    6    8 o  649.620   15.707  4855.20  233.919  5034.50  330.419  4675.05  331.204  660.001   21.869  635.756   22.762 24.24426 31.56485 
1 1 1   12    6    9 o  692.036   16.607  5511.43  263.468  5791.44  372.136  5230.01  373.064  707.748   22.967  672.195   24.249 35.55273 33.39921 
1 1 1   12    6   10 o  587.080   14.397  3961.86  193.756  3679.44  273.705  4245.55  274.320  564.445   21.190  606.660   19.751 -42.21558 28.96775 
1 1 1   12    6   11 o  117.355   6.6614  158.459   17.848  138.331   25.121  178.973   25.361  109.317   10.140  124.573   8.9401 -15.25671 13.51827 
1 1 1   12    6   12 o  436.755   11.430  2191.25  114.341  2115.79  161.498  2267.09  161.908  428.657   16.465  443.803   15.940 -15.14590 22.91682 
1 1 1   12    6   13 o  319.884   9.2792  1174.89   67.974  1111.98   95.660  1239.06   96.608  310.892   13.454  328.258   12.863 -17.36572 18.61347 
1 1 1   12    6   14 o  572.188   19.897  3770.47  260.588  3770.47  260.588   0.0000   0.0000  572.188   19.897  ?   ?  0.000000 19.89652 
1 1 1   12    6   15 o  471.204   12.032  2549.58  129.870  2434.07  182.509  2668.05  184.840  459.948   17.340  481.635   16.766 -21.68713 24.12053 
1 1 1   12    6   16 o  269.477   12.137  834.939   74.782   0.0000   0.0000  834.939   74.782  ?   ?   269.477   12.137 0.000000 12.13652 
1 1 1   12    6   17 o  659.105   15.792  4988.18  238.608  4858.99  335.996  5119.62  338.908  649.529   22.599  666.796   22.202 -17.26758 31.68080 
1 1 1   12    6   18 o  311.431   9.0876  1113.32   64.810  1146.43   90.471  1078.42   92.889  315.831   12.520  306.253   13.262 9.578339 18.23852 
1 1 1   12    6   19 o  933.144   21.649 10016.33  463.112 10076.38  653.442  9955.73  656.448  933.807   30.566  928.112   30.896 5.695007 43.46093 
1 1 1   12    6   20 f  241.534   7.9051  669.747   43.712  693.497   60.729  644.214   62.968  245.618   10.812  236.655   11.642 8.962784 15.88827 
1 1 1   12    6   21 o  615.420   14.827  4349.85  209.181  4252.56  294.049  4449.52  297.638  607.515   21.146  621.474   20.921 -13.95978 29.74633 
1 1 1   12    6   22 o  506.930   12.558  2950.34  145.943  2776.21  204.433  3131.31  208.413  490.971   18.195  521.561   17.455 -30.59052 25.21399 
1 1 1   12    6   23 o  187.853   7.0487  405.299   30.301  382.877   41.213  431.682   44.704  182.391   9.8938  193.684   10.103 -11.29256 14.14071 
1 1 1   12    6   24 o  241.450   7.7754  669.508   42.981  641.338   58.783  701.870   63.006  236.088   10.891  246.978   11.157 -10.89049 15.59115 
1 1 1   12    6   25 o   61.725   6.6144   44.207   9.2137   37.218   11.659   55.832   15.037   56.185   9.3823   69.052   9.7719 -12.86643 13.54688 
1 1 1   12    6   26 o  283.825   11.610  927.750   75.382  927.750   75.382   0.0000   0.0000  283.825   11.610  ?   ?  0.000000 11.61011 
1 1 1   12    6   27 o  159.543   8.9966  293.344   32.771  293.344   32.771   0.0000   0.0000  159.543   8.9966  ?   ?  0.000000 8.996600 
1 1 1   12    6   28 o  610.252   20.828  4335.54  290.955  4335.54  290.955   0.0000   0.0000  610.252   20.828  ?   ?  0.000000 20.82837 
1 1 1   12    6   29 o   73.502   6.2359   62.464   10.408   60.486   13.290   65.603   16.740   72.089   8.1865   74.851   10.006 -2.761688 12.92843 
1 1 1   12    6   30 o  462.269   11.712  2466.19  124.013  2440.84  172.136  2493.55  178.816  458.386   16.407  463.140   16.870 -4.753540 23.53316 
1 1 1   12    6   31 o  212.250   7.2669  518.376   35.307  515.029   47.579  522.478   52.671  211.221   9.8531  212.589   10.843 -1.367523 14.65147 
1 1 1   12    6   32 o  179.050   6.8650  369.026   28.126  370.670   37.586  366.934   42.400  179.152   9.1824  178.049   10.434 1.102203 13.89879 
1 1 1   12    6   33 o   66.036   10.600   51.601   15.503   0.0000   0.0000   51.601   15.503  ?   ?    66.036   10.600 0.000000 10.59954 
1 1 1   12    6   35 o  267.981   12.164  835.196   74.532   0.0000   0.0000  835.196   74.532  ?   ?   267.981   12.164 0.000000 12.16382 
1 1 1   12    6   36 o  233.618   7.6516  629.650   40.923  623.733   55.235  636.851   60.933  231.878   10.418  234.038   11.391 -2.159210 15.43650 
1 1 1   12    6   37 o  251.939   7.9570  733.030   45.899  731.499   62.072  734.878   68.178  250.883   10.818  251.110   11.877 -0.2272644 16.06534 
1 1 1   12    6   38 o  151.998   6.7059  266.737   23.309  280.004   31.069  249.655   35.254  155.351   8.7595  146.247   10.587 9.103592 13.74081 
1 1 1   12    6   39 o  144.530   8.8716  242.820   29.253  242.820   29.253   0.0000   0.0000  144.530   8.8716  ?   ?  0.000000 8.871621 
1 1 1   12    6   40 o   84.494   6.5603   82.884   12.608   74.883   16.586   93.835   19.404   79.770   9.2405   89.321   9.6282 -9.550728 13.34499 
1 1 1   12    6   41 o  275.465   8.4561  882.957   53.336  892.409   72.324  871.688   78.970  275.209   11.489  271.146   12.740 4.062622 17.15540 
1 1 1   12    6   42 o   99.754   8.6318  117.017   19.545  117.017   19.545   0.0000   0.0000   99.754   8.6318  ?   ?  0.000000 8.631783 
1 1 1   12    6   43 o  152.515   9.0641  274.371   31.548  274.371   31.548   0.0000   0.0000  152.515   9.0641  ?   ?  0.000000 9.064111 
1 1 1   12    6   44 o   29.558   11.350   7.5509   10.801   7.5509   10.801   0.0000   0.0000   29.558   11.350  ?   ?  0.000000 11.35036 
1 1 1   12    6   45 o  130.473   6.8404  199.796   20.388  187.881   26.630  216.672   31.693  125.255   9.3416  133.878   10.408 -8.623199 13.98570 
1 1 1   12    6   46 o   39.572   9.9198   19.607   8.9807   12.696   11.639   29.776   14.118   33.681   11.984   48.052   12.647 -14.37132 17.42296 
1 1 1   12    6   47 o   87.643   7.1081   91.424   14.159   92.895   18.268   89.210   22.408   87.246   9.2754   83.835   12.002 3.411743 15.16817 
1 1 1   12    6   48 o   28.270   11.676   4.8092   12.288   0.0000   0.0000   4.8092   12.288  ?   ?    28.270   11.676 0.000000 11.67632 
1 1 1   12    6   49 o   42.048   13.650   23.521   15.052   0.0000   0.0000   23.521   15.052  ?   ?    42.048   13.650 0.000000 13.65015 
1 1 1   12    6   50 o   29.888   9.9866   10.946   8.0357   22.184   10.464  -5.2098   12.546   40.978   10.936   23.245   10.608 17.73334 15.23517 
1 1 1   12    6   51 f   74.956   7.3356   68.656   12.444   65.521   15.511   74.319   20.845   71.618   9.6963   73.725   12.798 -2.106422 16.05600 
1 1 1   12    6   52 o   25.353   9.4862   6.8042   7.4285   10.550   8.9147  -1.7057   13.437   29.573   10.492   25.258   11.301 4.314432 15.42054 
1 1 1   12    7    0 o  578.350   14.173  3843.33  187.910  3785.30  266.017  3901.13  265.473  572.884   20.288  581.654   19.939 -8.770020 28.44541 
1 1 1   12    7    1 o  262.129   8.3080  789.102   49.861  797.428   70.719  780.872   70.312  263.258   11.748  260.501   11.805 2.757507 16.65395 
1 1 1   12    7    2 o  447.553   11.598  2301.81  118.890  2315.25  168.368  2288.44  167.905  448.287   16.411  445.673   16.462 2.613708 23.24512 
1 1 1   12    7    3 o  600.247   14.631  4142.77  201.323  4359.82  284.902  3926.29  284.526  614.563   20.250  582.947   21.327 31.61621 29.40911 
1 1 1   12    7    4 o  645.106   15.571  4787.61  230.274  4738.45  325.667  4836.76  325.646  640.200   22.224  646.872   21.992 -6.672485 31.26552 
1 1 1   12    7    5 o  679.711   16.309  5317.22  254.133  5401.40  359.336  5232.98  359.460  683.332   22.971  672.480   23.352 10.85193 32.75696 
1 1 1   12    7    6 o  487.321   12.415  2730.25  138.583  2668.24  195.963  2792.30  196.010  480.988   17.803  492.125   17.402 -11.13620 24.89492 
1 1 1   12    7    7 f  635.091   15.392  4639.69  224.097  4630.71  316.921  4648.66  316.921  632.960   21.874  634.197   21.831 -1.236877 30.90420 
1 1 1   12    7    8 o  238.012   8.0042  650.670   43.611  657.679   61.553  643.606   61.799  239.051   11.264  236.460   11.434 2.591995 16.05048 
1 1 1   12    7    9 o  694.998   16.642  5558.00  265.156  5593.00  374.616  5522.87  375.359  695.453   23.531  691.023   23.730 4.430786 33.41914 
1 1 1   12    7   10 o  503.650   12.752  2915.68  147.111  2947.74  207.592  2883.33  208.503  505.727   17.934  500.121   18.216 5.605804 25.56321 
1 1 1   12    7   11 o  309.064   9.1495  1096.94   64.754  1001.58   91.284  1193.54   91.870  294.967   13.536  322.146   12.464 -27.17804 18.39997 
1 1 1   12    7   12 o  337.718   9.6424  1309.69   74.575  1231.91  105.301  1387.96  105.631  327.183   14.072  347.394   13.288 -20.21179 19.35462 
1 1 1   12    7   13 o  283.003   12.306  921.082   79.645  921.082   79.645   0.0000   0.0000  283.003   12.306  ?   ?  0.000000 12.30579 
1 1 1   12    7   14 o  288.583   8.7575  956.076   57.869  916.909   81.330  996.237   82.358  282.362   12.596  294.373   12.231 -12.01102 17.55728 
1 1 1   12    7   15 o  284.669   12.440  931.728   80.987   0.0000   0.0000  931.728   80.987  ?   ?   284.669   12.440 0.000000 12.44021 
1 1 1   12    7   16 o  732.592   17.337  6165.02  291.156  5941.73  410.457  6391.17  413.068  717.939   24.977  744.750   24.226 -26.81177 34.79628 
1 1 1   12    7   17 o  247.852   8.1213  705.216   46.082  724.507   64.110  684.596   66.283  251.053   11.167  243.978   11.887 7.075089 16.30960 
1 1 1   12    7   18 o  689.706   16.464  5463.45  260.319  5435.51  366.445  5491.91  369.871  686.861   23.306  690.405   23.403 -3.543396 33.02857 
1 1 1   12    7   19 o  856.473   20.005  8434.53  392.776  8447.21  553.672  8421.69  557.284  855.320   28.276  853.975   28.506 1.344971 40.15169 
1 1 1   12    7   20 o  676.666   16.190  5260.04  251.148  5311.26  353.390  5207.77  356.992  678.841   22.741  672.111   23.204 6.729614 32.48963 
1 1 1   12    7   21 o  392.459   10.433  1768.53   93.783  1656.06  130.960  1886.92  134.363  379.398   15.087  405.073   14.493 -25.67551 20.92039 
1 1 1   12    7   22 o  1045.87   24.164 12617.84  579.366 12792.21  817.209 12441.64  821.501  1049.28   34.019  1034.51   34.689 14.76965 48.58570 
1 1 1   12    7   23 o  190.212   7.1346  415.564   31.055  405.229   42.350  427.587   45.677  187.649   9.8795  192.731   10.376 -5.082733 14.32746 
1 1 1   12    7   24 o  345.875   9.5382  1374.21   75.556  1341.36  104.631  1410.02  109.222  341.347   13.397  349.960   13.640 -8.612762 19.11910 
1 1 1   12    7   25 o  1021.84   23.565 12099.48  552.004 11791.75  777.675 12411.97  783.661  1002.44   33.890  1028.92   33.267 -26.48523 47.48917 
1 1 1   12    7   26 o  202.680   7.2482  472.065   33.623  474.549   45.524  469.084   49.873  202.999   9.8116  201.721   10.825 1.277435 14.60956 
1 1 1   12    7   27 o  117.641   8.4924  159.792   22.749  159.792   22.749   0.0000   0.0000  117.641   8.4924  ?   ?  0.000000 8.492436 
1 1 1   12    7   28 o  240.491   10.510  666.760   57.801  666.760   57.801   0.0000   0.0000  240.491   10.510  ?   ?  0.000000 10.50953 
1 1 1   12    7   29 o  296.772   11.833  1016.91   80.346  1016.91   80.346   0.0000   0.0000  296.772   11.833  ?   ?  0.000000 11.83349 
1 1 1   12    7   30 o  213.858   7.2842  526.138   35.659  501.660   47.923  556.503   53.376  208.470   10.057  219.506   10.639 -11.03604 14.64027 
1 1 1   12    7   31 o  265.662   8.1205  812.540   49.397  814.882   66.972  809.745   73.152  265.553   11.025  264.496   12.097 1.057190 16.36712 
1 1 1   12    7   32 o  328.043   9.1386  1240.77   68.657  1197.97   93.850  1290.04  100.703  321.434   12.762  333.443   13.200 -12.00961 18.36047 
1 1 1   12    7   33 o  247.605   7.8617  706.483   44.568  721.719   60.271  688.100   66.203  249.736   10.551  243.526   11.895 6.210587 15.90009 
1 1 1   12    7   34 o  116.346   6.3392  156.110   16.844  157.324   22.116  154.432   25.993  116.543   8.3329  115.206   9.9389 1.336700 12.96991 
1 1 1   12    7   35 o  252.389   11.892  740.779   68.610   0.0000   0.0000  740.779   68.610  ?   ?   252.389   11.892 0.000000 11.89170 
1 1 1   12    7   37 o  253.462   7.9812  742.089   46.317  730.663   62.471  756.037   69.021  250.668   10.897  254.660   11.855 -3.991730 16.10285 
1 1 1   12    7   38 o   98.799   10.189  114.451   22.746   0.0000   0.0000  114.451   22.746  ?   ?    98.799   10.189 0.000000 10.18861 
1 1 1   12    7   39 o   27.351   8.8961   8.3763   6.3916   5.6453   8.5801   11.781   9.5805   26.507   10.132   32.680   10.904 -6.173178 14.88465 
1 1 1   12    7   40 o  235.383   7.8227  642.262   42.153  661.493   56.660  618.427   63.082  237.862   10.416  229.215   12.047 8.647415 15.92583 
1 1 1   12    7   41 o   55.912   7.7909   36.955   9.7152   30.335   11.966   49.760   16.642   49.929   10.771   64.038   11.770 -14.10845 15.95436 
1 1 1   12    7   42 o   66.466   7.1899   51.900   10.781   48.969   13.358   57.375   18.258   63.992   9.3849   68.546   12.059 -4.553936 15.28058 
1 1 1   12    7   43 o   66.873   12.479   55.329   18.427   0.0000   0.0000   55.329   18.427  ?   ?    66.873   12.479 0.000000 12.47904 
1 1 1   12    7   44 o  138.540   9.1323  228.142   28.842  228.142   28.842   0.0000   0.0000  138.540   9.1323  ?   ?  0.000000 9.132284 
1 1 1   12    7   45 o   35.943   11.748   15.465   11.140   15.465   11.140   0.0000   0.0000   35.943   11.748  ?   ?  0.000000 11.74834 
1 1 1   12    7   46 o   73.332   9.7647   65.863   16.008   65.863   16.008   0.0000   0.0000   73.332   9.7647  ?   ?  0.000000 9.764658 
1 1 1   12    7   47 f   31.585   9.8194   12.234   7.8604   8.3917   9.8852   18.840   12.963   29.029   10.926   38.696   12.674 -9.667067 16.73367 
1 1 1   12    7   48 o   42.963   9.0476   23.176   8.6290   20.397   10.581   28.696   14.911   39.719   11.161   46.276   13.332 -6.557106 17.38648 
1 1 1   12    7   49 o   79.402   7.1063   75.796   12.799   73.029   16.027   80.666   21.264   76.687   9.3066   78.614   12.194 -1.927467 15.33947 
1 1 1   12    7   50 o   57.470   13.737   46.151   17.852   0.0000   0.0000   46.151   17.852  ?   ?    57.470   13.737 0.000000 13.73713 
1 1 1   12    7   51 o   15.792   7.2807  -4.0268   6.1184  -0.6256   7.2525 -12.4233   11.395   19.422   8.5138   19.303   9.2145 0.1198997 12.54564 
1 1 1   12    8    0 o  1140.69   26.277 15033.44  687.135 14564.88  972.148 15501.24  971.364  1117.34   38.009  1153.37   36.785 -36.03113 52.89421 
1 1 1   12    8    1 o  442.895   11.491  2253.64  116.572  2232.35  165.129  2274.79  164.589  440.264   16.390  444.462   16.180 -4.197876 23.03107 
1 1 1   12    8    2 o  244.278   8.0308  685.308   44.911  680.625   63.726  689.929   63.304  243.194   11.463  244.867   11.308 -1.673157 16.10146 
1 1 1   12    8    3 o  507.511   12.777  2960.97  148.532  2898.19  210.297  3023.46  209.816  501.320   18.330  512.125   17.899 -10.80441 25.61935 
1 1 1   12    8    4 o  255.409   8.2118  749.224   48.019  664.390   68.036  833.424   67.782  240.171   12.399  269.189   11.007 -29.01807 16.58001 
1 1 1   12    8    5 o  277.299   8.5552  883.168   54.320  880.680   76.911  885.645   76.730  276.623   12.158  277.409   12.095 -0.7859497 17.14916 
1 1 1   12    8    6 o  675.538   16.216  5250.91  251.134  5136.98  355.137  5364.88  355.178  666.420   23.282  681.191   22.777 -14.77081 32.57017 
1 1 1   12    8    7 o  566.729   13.985  3691.82  181.694  3472.16  256.921  3911.59  256.987  548.358   20.474  582.306   19.278 -33.94794 28.12143 
1 1 1   12    8    8 o   91.123   6.5255   95.720   13.541   90.973   19.273  100.348   19.030   88.508   9.6552   93.078   9.0318 -4.569695 13.22102 
1 1 1   12    8    9 o  411.303   10.954  1943.55  103.192  1807.20  145.825  2080.31  146.046  396.062   16.094  425.117   15.009 -29.05499 22.00708 
1 1 1   12    8   10 o  1072.10   24.753 13274.37  608.362 12397.29  859.996 14152.91  860.712  1030.94   36.446  1102.79   34.087 -71.84717 49.90186 
1 1 1   12    8   11 o  362.727   10.079  1510.98   83.727  1484.62  118.008  1537.70  118.810  359.192   14.360  365.581   14.204 -6.389038 20.19801 
1 1 1   12    8   12 o  293.853   12.601  993.161   84.690  993.161   84.690   0.0000   0.0000  293.853   12.601  ?   ?  0.000000 12.60128 
1 1 1   12    8   13 o  613.684   14.943  4325.45  210.224  4061.28  296.996  4590.72  297.608  593.573   21.864  631.321   20.591 -37.74847 30.03333 
1 1 1   12    8   14 o  640.024   22.016  4719.27  322.547   0.0000   0.0000  4719.27  322.547  ?   ?   640.024   22.016 0.000000 22.01629 
1 1 1   12    8   15 o  167.859   7.0693  323.662   27.142  307.324   37.856  340.947   38.937  163.365   10.158  172.120   9.9100 -8.754745 14.19167 
1 1 1   12    8   16 o  468.589   12.008  2521.10  128.882  2488.31  181.269  2554.62  183.281  465.129   17.029  471.298   16.992 -6.169098 24.05610 
1 1 1   12    8   17 o  215.416   7.6463  532.793   37.700  520.255   52.457  546.186   54.218  212.682   10.794  217.925   10.887 -5.242996 15.33130 
1 1 1   12    8   18 o  896.349   20.839  9239.93  428.216  9059.03  603.903  9422.86  607.289  885.509   29.792  903.234   29.368 -17.72583 41.83322 
1 1 1   12    8   19 o  589.870   14.414  3995.05  194.917  3999.80  273.784  3990.17  277.564  589.381   20.294  588.630   20.601 0.7516479 28.91780 
1 1 1   12    8   20 f  614.600   14.958  4338.34  210.755  4459.22  296.089  4214.20  300.055  622.181   20.788  604.694   21.680 17.48700 30.03650 
1 1 1   12    8   21 o  804.087   18.863  7437.55  347.704  7352.83  489.576  7523.78  493.909  797.600   26.813  806.847   26.740 -9.246887 37.86788 
1 1 1   12    8   22 o  108.820   6.5010  136.285   16.144  142.809   21.624  128.068   24.266  111.246   8.5443  105.148   10.195 6.098602 13.30185 
1 1 1   12    8   23 o  252.418   8.0317  731.703   46.416  710.969   63.774  755.059   67.686  248.585   11.220  256.163   11.556 -7.578873 16.10668 
1 1 1   12    8   24 o  217.022   10.246  542.023   50.829  542.023   50.829   0.0000   0.0000  217.022   10.246  ?   ?  0.000000 10.24558 
1 1 1   12    8   25 o  340.015   9.4269  1328.69   73.408  1280.50  101.357  1381.86  106.462  333.344   13.290  346.287   13.436 -12.94266 18.89883 
1 1 1   12    8   26 o   99.533   6.2668  114.121   14.227  118.633   18.910  108.237   21.596  101.314   8.2122   96.549   9.8971 4.765610 12.86048 
1 1 1   12    8   27 o  584.125   14.209  3935.85  190.269  3901.47  265.761  3972.01  272.529  579.426   20.038  584.514   20.370 -5.087585 28.57328 
1 1 1   12    8   28 o  461.259   11.692  2452.62  123.534  2394.36  171.339  2515.69  178.273  454.474   16.473  465.781   16.723 -11.30780 23.47352 
1 1 1   12    8   29 o  278.097   11.374  892.874   72.359  892.874   72.359   0.0000   0.0000  278.097   11.374  ?   ?  0.000000 11.37409 
1 1 1   12    8   30 o  182.427   9.2576  384.030   38.589  384.030   38.589   0.0000   0.0000  182.427   9.2576  ?   ?  0.000000 9.257564 
1 1 1   12    8   31 o  103.253   8.1433  123.401   19.119  123.401   19.119   0.0000   0.0000  103.253   8.1433  ?   ?  0.000000 8.143253 
1 1 1   12    8   32 o  289.345   8.4835  964.890   56.211  930.495   76.272  1005.78   83.163  283.421   11.765  294.528   12.344 -11.10699 17.05255 
1 1 1   12    8   33 o   82.711   6.3238   79.100   11.900   93.526   15.345   57.336   18.848   89.833   7.5200   69.340   12.308 20.49300 14.42328 
1 1 1   12    8   34 o  279.449   8.4120  901.095   53.828  913.795   72.889  885.860   79.832  280.652   11.352  275.920   12.655 4.731873 17.00056 
1 1 1   12    8   35 o  166.919   9.0184  322.614   34.381  322.614   34.381   0.0000   0.0000  166.919   9.0184  ?   ?  0.000000 9.018371 
1 1 1   12    8   36 o  194.746   10.940  441.151   48.645   0.0000   0.0000  441.151   48.645  ?   ?   194.746   10.940 0.000000 10.94020 
1 1 1   12    8   37 o   64.179   11.254   49.217   15.954   0.0000   0.0000   49.217   15.954  ?   ?    64.179   11.254 0.000000 11.25411 
1 1 1   12    8   38 o  167.734   10.607  328.273   40.579   0.0000   0.0000  328.273   40.579  ?   ?   167.734   10.607 0.000000 10.60742 
1 1 1   12    8   39 o  105.633   6.5518  129.183   15.788  130.722   20.655  127.021   24.485  105.890   8.5823  103.957   10.414 1.932861 13.49477 
1 1 1   12    8   40 o   88.224   6.7505   90.444   13.549  100.817   17.119   73.051   22.168   92.905   8.1192   77.761   12.887 15.14393 15.23105 
1 1 1   12    8   41 o   83.923   6.7378   82.046   12.854   76.385   16.195   91.684   21.132   80.462   8.9300   87.728   10.731 -7.265755 13.96028 
1 1 1   12    8   42 o   91.639   7.2405   98.245   15.087  114.120   19.813   76.336   23.276   98.328   8.8855   78.732   13.374 19.59654 16.05652 
1 1 1   12    8   43 o   84.479   7.1574   83.783   13.731   80.821   17.992   87.915   21.249   82.144   9.7439   85.176   11.150 -3.032204 14.80766 
1 1 1   12    8   44 f   16.337   7.5325  -4.8927   6.5515 -13.6140   9.4365   3.2233   9.1031   17.046   8.2023   24.829   10.130 -7.783476 13.03399 
1 1 1   12    8   45 o  116.415   8.9421  162.208   23.682  162.208   23.682   0.0000   0.0000  116.415   8.9421  ?   ?  0.000000 8.942103 
1 1 1   12    8   46 f  128.847   9.0144  200.096   26.459  200.096   26.459   0.0000   0.0000  128.847   9.0144  ?   ?  0.000000 9.014448 
1 1 1   12    8   47 o   66.835   9.2750   55.024   13.828   55.024   13.828   0.0000   0.0000   66.835   9.2750  ?   ?  0.000000 9.274997 
1 1 1   12    8   48 o   43.240   8.8063   23.397   8.4324   17.287   10.344   35.500   14.559   36.772   11.235   51.784   12.424 -15.01177 16.75024 
1 1 1   12    8   49 o   25.998   9.2235   7.5317   6.8897   6.8941   8.3655   8.8760   12.147   26.435   10.028   30.490   11.945 -4.054739 15.59641 
1 1 1   12    8   50 o   25.324   9.2186   6.9912   6.9329   10.643   8.3640  -1.0274   12.393   29.633   10.186   24.836   10.998 4.797634 14.99030 
1 1 1   12    8   51 o   64.080   13.592   57.841   19.347   0.0000   0.0000   57.841   19.347  ?   ?    64.080   13.592 0.000000 13.59185 
1 1 1   12    9    0 o  962.227   22.326 10670.15  492.473 10483.43  697.005 10856.29  695.919  950.544   32.032  967.540   31.417 -16.99622 44.86751 
1 1 1   12    9    1 o  1197.52   27.518 16584.27  755.434 16763.90  1068.82 16404.96  1067.87  1198.07   38.968  1184.93   39.367 13.13464 55.39137 
1 1 1   12    9    2 o  268.695   8.3826  829.075   51.571  881.598   73.203  777.322   72.665  276.859   11.559  259.884   12.231 16.97549 16.82903 
1 1 1   12    9    3 o  505.642   12.725  2938.77  147.387  2965.86  208.717  2911.83  208.157  507.270   17.977  502.603   18.096 4.666199 25.50707 
1 1 1   12    9    4 o  434.279   11.348  2167.06  112.876  2112.78  159.872  2221.02  159.392  428.240   16.315  439.148   15.859 -10.90897 22.75239 
1 1 1   12    9    5 o  723.258   17.212  6020.60  285.375  5794.55  403.780  6246.21  403.382  707.532   24.933  734.889   23.976 -27.35632 34.59069 
1 1 1   12    9    6 o  411.746   10.925  1947.82  103.032  1921.09  145.806  1974.48  145.612  408.409   15.602  414.083   15.366 -5.674042 21.89836 
1 1 1   12    9    7 o  640.264   15.479  4714.12  227.191  4576.29  321.344  4851.86  321.250  629.348   22.308  648.191   21.650 -18.84265 31.08648 
1 1 1   12    9    8 o  670.391   16.121  5168.82  247.747  5113.06  350.406  5224.55  350.327  665.215   23.013  672.496   22.757 -7.281006 32.36431 
1 1 1   12    9    9 o  721.888   17.204  5994.81  284.714  5878.86  402.660  6110.74  402.633  713.101   24.669  727.164   24.187 -14.06293 34.54776 
1 1 1   12    9   10 f  376.322   10.313  1626.43   88.889  1506.97  125.603  1746.29  125.813  361.805   15.177  389.631   14.109 -27.82602 20.72208 
1 1 1   12    9   11 o  601.391   20.850  4169.09  287.022  4169.09  287.022   0.0000   0.0000  601.391   20.850  ?   ?  0.000000 20.85049 
1 1 1   12    9   12 o  490.015   12.470  2758.01  139.963  2609.82  197.552  2907.37  198.325  476.097   18.133  502.647   17.237 -26.54956 25.01863 
1 1 1   12    9   13 o  629.022   15.269  4544.18  220.185  4444.69  311.004  4644.16  311.773  621.075   21.878  634.939   21.450 -13.86371 30.63897 
1 1 1   12    9   14 o  917.076   30.410  9719.66  638.433   0.0000   0.0000  9719.66  638.433  ?   ?   917.076   30.410 0.000000 30.40968 
1 1 1   12    9   15 f  872.912   20.438  8760.83  408.991  9261.50  577.765  8257.95  579.040  895.838   28.168  845.488   29.922 50.34985 41.09466 
1 1 1   12    9   16 o  619.325   15.027  4403.79  213.345  4367.33  300.761  4440.72  302.679  615.872   21.335  621.036   21.292 -5.164612 30.14144 
1 1 1   12    9   17 o  524.449   13.087  3156.75  157.347  3101.81  221.382  3212.85  223.680  519.188   18.630  528.425   18.493 -9.237915 26.25061 
1 1 1   12    9   18 o  681.093   16.264  5328.49  253.942  5136.25  357.742  5523.74  360.532  667.530   23.414  692.389   22.745 -24.85858 32.64259 
1 1 1   12    9   19 o  833.748   19.529  7994.16  373.263  7945.62  526.101  8043.37  529.665  829.375   27.710  834.463   27.727 -5.087891 39.19934 
1 1 1   12    9   20 o  192.108   7.3344  423.852   32.241  421.776   44.267  426.197   47.052  191.465   10.121  192.426   10.709 -0.9608917 14.73473 
1 1 1   12    9   21 o  290.759   8.7802  970.721   58.457  973.645   80.921  967.531   84.540  290.965   12.159  290.000   12.748 0.9647522 17.61617 
1 1 1   12    9   22 o  305.052   8.9538  1068.63   62.547  1028.94   86.481  1112.15   90.571  299.047   12.643  310.917   12.734 -11.86948 17.94466 
1 1 1   12    9   23 o  648.340   15.519  4835.68  230.657  4661.00  323.498  5016.32  328.966  634.922   22.260  658.818   21.812 -23.89648 31.16487 
1 1 1   12    9   24 o  177.256   6.9897  361.033   28.347  341.976   38.230  384.306   42.249  172.302   9.7180  182.651   10.130 -10.34860 14.03747 
1 1 1   12    9   25 o  308.838   8.8871  1096.20   62.854  1032.49   86.396  1167.84   91.612  299.309   12.620  318.362   12.577 -19.05310 17.81707 
1 1 1   12    9   26 o  261.747   8.1279  787.518   48.712  774.862   66.413  802.254   71.664  259.303   11.199  263.766   11.882 -4.463745 16.32786 
1 1 1   12    9   27 o  873.154   20.566  8863.81  411.656  8963.32  578.620  8761.81  585.785  871.550   29.001  861.068   29.720 10.48138 41.52509 
1 1 1   12    9   28 o   47.452   7.1810   26.443   7.5676   26.829   9.7131   25.846   12.072   47.493   9.2540   46.451   11.419 1.042030 14.69761 
1 1 1   12    9   29 o  310.382   8.7468  1108.95   62.175  986.506   84.722  1251.87   91.529  292.033   12.685  329.156   12.151 -37.12320 17.56581 
1 1 1   12    9   30 o  211.124   9.8042  514.514   47.322  514.514   47.322   0.0000   0.0000  211.124   9.8042  ?   ?  0.000000 9.804197 
1 1 1   12    9   31 o  303.213   11.994  1064.29   83.203  1064.29   83.203   0.0000   0.0000  303.213   11.994  ?   ?  0.000000 11.99355 
1 1 1   12    9   32 o  228.605   10.178  604.373   53.208  604.373   53.208   0.0000   0.0000  228.605   10.178  ?   ?  0.000000 10.17839 
1 1 1   12    9   33 o   13.634   6.1905  -2.5601   4.2056  -3.6216   5.3191  -0.7899   6.8692   15.088   6.8935   19.512   8.4215 -4.424373 10.88309 
1 1 1   12    9   34 o  156.895   8.7843  284.868   31.469  284.868   31.469   0.0000   0.0000  156.895   8.7843  ?   ?  0.000000 8.784293 
1 1 1   12    9   35 o   53.563   6.8930   33.567   8.2679   33.535   10.211   33.627   14.090   53.235   8.6645   52.794   11.924 0.4405632 14.73984 
1 1 1   12    9   36 o  346.961   14.323  1410.97  113.680   0.0000   0.0000  1410.97  113.680  ?   ?   346.961   14.323 0.000000 14.32314 
1 1 1   12    9   37 f  182.513   7.0373  384.554   29.389  389.379   38.827  378.080   44.972  183.179   9.2762  180.062   10.947 3.117081 14.34842 
1 1 1   12    9   38 o   84.175   10.535   83.601   19.885   0.0000   0.0000   83.601   19.885  ?   ?    84.175   10.535 0.000000 10.53512 
1 1 1   12    9   39 o   61.480   11.448   45.541   15.541   0.0000   0.0000   45.541   15.541  ?   ?    61.480   11.448 0.000000 11.44794 
1 1 1   12    9   40 o  150.123   6.7517  261.034   23.176  240.491   30.007  291.409   36.488  143.446   9.1731  157.629   10.151 -14.18307 13.68193 
1 1 1   12    9   41 o   16.878   7.5038  -2.1097   5.8271  -0.6740   6.9049  -5.6626   10.862   19.532   8.4368   22.100   10.000 -2.567350 13.08363 
1 1 1   12    9   42 o  102.540   9.1475  124.395   21.277  124.395   21.277   0.0000   0.0000  102.540   9.1475  ?   ?  0.000000 9.147533 
1 1 1   12    9   43 o  112.714   6.8508  148.579   17.618  161.001   22.805  130.187   27.748  116.700   8.5843  103.402   11.924 13.29725 14.69270 
1 1 1   12    9   44 o   86.881   6.9915   88.864   13.808   91.549   17.540   84.489   22.389   87.506   8.8659   82.550   12.198 4.956329 15.07967 
1 1 1   12    9   45 o   86.177   7.1113   87.843   13.924   95.365   18.057   76.812   21.868   89.025   8.9700   77.999   12.664 11.02522 15.51887 
1 1 1   12    9   46 o   98.041   8.7973  116.102   19.562  116.102   19.562   0.0000   0.0000   98.041   8.7973  ?   ?  0.000000 8.797276 
1 1 1   12    9   47 o   32.668   10.472   13.113   8.8764   13.113   8.8764   0.0000   0.0000   32.668   10.472  ?   ?  0.000000 10.47160 
1 1 1   12    9   48 o   49.150   10.214   30.817   11.132   30.817   11.132   0.0000   0.0000   49.150   10.214  ?   ?  0.000000 10.21410 
1 1 1   12    9   49 o   21.343   8.9594   1.6718   7.4067   1.6718   7.4067   0.0000   0.0000   21.343   8.9594  ?   ?  0.000000 8.959424 
1 1 1   12    9   50 o   36.461   9.4016   17.212   7.9089   17.198   9.5979   17.242   13.960   36.149   10.774   36.582   13.112 -0.4326744 16.97130 
1 1 1   12   10    0 f  669.703   22.849  5173.78  350.281  5173.78  350.281   0.0000   0.0000  669.703   22.849  ?   ?  0.000000 22.84921 
1 1 1   12   10    1 o  101.027   6.4685  117.521   14.902  123.305   21.475  112.148   20.696  103.266   9.1667   98.434   9.2811 4.832687 13.04485 
1 1 1   12   10    2 f  465.114   11.913  2485.33  126.918  2427.33  179.894  2542.82  179.086  459.087   17.123  469.956   16.649 -10.86884 23.88300 
1 1 1   12   10    3 o  735.571   17.450  6224.70  294.251  6076.01  416.481  6372.90  415.788  724.886   25.100  742.567   24.458 -17.68121 35.04643 
1 1 1   12   10    4 o  423.852   11.143  2063.81  108.181  1939.40  153.258  2187.35  152.726  410.335   16.325  435.939   15.306 -25.60410 22.37809 
1 1 1   12   10    5 o  364.937   10.059  1529.63   84.069  1488.63  119.142  1570.29  118.642  359.614   14.482  369.408   14.035 -9.793701 20.16710 
1 1 1   12   10    6 o  992.338   23.021 11362.21  523.700 10920.30  740.857 11803.57  740.390  968.770   33.409  1007.81   32.088 -39.03790 46.32261 
1 1 1   12   10    7 o  338.158   9.5914  1313.24   74.278  1220.14  105.152  1405.98  104.939  325.564   14.123  349.619   13.116 -24.05551 19.27403 
1 1 1   12   10    8 o  706.472   16.859  5739.88  273.044  5596.20  386.264  5883.37  386.021  695.930   24.248  713.726   23.625 -17.79688 33.85480 
1 1 1   12   10    9 o  1612.57   36.940 30255.37  1365.56 29886.44  1931.33 30624.19  1931.07  1589.39   53.081  1609.54   52.405 -20.14941 74.59151 
1 1 1   12   10   10 o  541.987   19.168  3383.86  237.786  3383.86  237.786   0.0000   0.0000  541.987   19.168  ?   ?  0.000000 19.16823 
1 1 1   12   10   11 o  587.191   14.398  3959.78  193.808  3733.38  273.933  4186.69  274.239  569.148   21.031  602.929   19.868 -33.78015 28.93204 
1 1 1   12   10   12 o  589.534   14.445  3990.88  195.218  3971.13  275.842  4010.69  276.320  587.183   20.524  590.113   20.457 -2.930542 28.97754 
1 1 1   12   10   13 o  713.649   24.204  5871.48  395.400   0.0000   0.0000  5871.48  395.400  ?   ?   713.649   24.204 0.000000 24.20367 
1 1 1   12   10   14 o  607.259   14.826  4233.90  206.398  4134.06  291.531  4334.23  292.253  599.158   21.259  613.569   20.808 -14.41034 29.74707 
1 1 1   12   10   15 o  387.927   10.567  1727.64   93.884  1668.42  132.300  1787.72  133.250  380.892   15.182  394.329   14.767 -13.43759 21.17883 
1 1 1   12   10   16 o  605.677   14.770  4211.84  205.072  4129.15  289.156  4295.52  290.883  598.818   21.097  610.815   20.804 -11.99725 29.62898 
1 1 1   12   10   17 o  691.267   16.506  5489.13  261.569  5346.51  368.737  5633.58  371.103  681.046   23.654  699.188   23.185 -18.14252 33.12152 
1 1 1   12   10   18 o  240.665   8.0157  664.989   44.162  630.386   61.434  701.991   63.528  234.102   11.482  247.087   11.245 -12.98483 16.07139 
1 1 1   12   10   19 o  463.717   11.914  2469.61  126.543  2417.76  177.546  2523.15  180.405  458.359   16.926  468.266   16.833 -9.906494 23.87132 
1 1 1   12   10   20 o  628.054   15.198  4532.06  218.817  4485.72  307.634  4579.52  311.306  623.721   21.548  630.209   21.580 -6.489014 30.49555 
1 1 1   12   10   21 o  180.524   7.1719  374.357   29.621  341.720   40.559  411.660   43.362  172.248   10.319  189.133   10.037 -16.88577 14.39514 
1 1 1   12   10   22 o  448.057   11.542  2306.87  118.459  2177.15  165.185  2444.21  169.971  434.679   16.607  460.672   16.120 -25.99301 23.14406 
1 1 1   12   10   23 o  212.930   7.5332  520.836   36.714  484.798   49.990  563.037   54.095  205.186   10.664  221.162   10.701 -15.97594 15.10774 
1 1 1   12   10   24 o  167.981   7.0021  324.332   26.905  346.197   36.293  297.655   40.089  173.397   9.1628  160.574   10.956 12.82333 14.28269 
1 1 1   12   10   25 o  552.607   13.619  3516.94  172.529  3484.60  240.707  3551.11  247.416  548.461   19.174  553.568   19.527 -5.107422 27.36698 
1 1 1   12   10   26 o  509.253   12.796  2989.45  149.265  3023.05  207.678  2953.55  214.681  510.778   17.763  504.607   18.590 6.171661 25.71236 
1 1 1   12   10   27 o  467.294   11.995  2517.64  128.388  2602.00  178.178  2426.54  185.159  473.859   16.427  457.183   17.700 16.67603 24.14847 
1 1 1   12   10   28 o   50.514   6.7507   29.822   7.6218   17.481   9.8757   48.001   11.986   38.432   10.776   64.082   8.3580 -25.65070 13.63776 
1 1 1   12   10   29 o  573.000   13.928  3798.45  182.956  3656.40  254.768  3949.71  262.901  559.167   19.907  581.272   19.758 -22.10535 28.04741 
1 1 1   12   10   30 f  295.419   8.5943  1005.16   58.141  959.650   78.836  1059.43   86.091  287.995   11.967  302.509   12.441 -14.51422 17.26219 
1 1 1   12   10   31 o  234.222   7.6695  631.784   41.125  627.558   55.074  637.110   61.830  232.991   10.337  234.517   11.536 -1.526505 15.48982 
1 1 1   12   10   32 o  123.416   8.2755  176.208   23.278  176.208   23.278   0.0000   0.0000  123.416   8.2755  ?   ?  0.000000 8.275532 
1 1 1   12   10   33 o  174.868   9.0668  353.729   36.223  353.729   36.223   0.0000   0.0000  174.868   9.0668  ?   ?  0.000000 9.066797 
1 1 1   12   10   34 o   88.293   8.0694   90.603   16.153   90.603   16.153   0.0000   0.0000   88.293   8.0694  ?   ?  0.000000 8.069401 
1 1 1   12   10   35 o  433.988   16.707  2219.39  165.904   0.0000   0.0000  2219.39  165.904  ?   ?   433.988   16.707 0.000000 16.70669 
1 1 1   12   10   36 o  236.274   7.7513  644.634   41.928  640.491   55.887  649.969   63.413  234.820   10.408  236.128   11.752 -1.308304 15.69790 
1 1 1   12   10   37 f  282.508   8.4143  923.430   54.433  866.914   73.181  993.424   81.440  272.512   11.742  291.539   12.213 -19.02698 16.94154 
1 1 1   12   10   38 o   52.095   7.4261   31.954   8.6178   34.144   10.848   28.208   14.189   53.550   9.1661   48.218   12.673 5.331985 15.64017 
1 1 1   12   10   39 o   68.804   12.714   57.326   19.315   0.0000   0.0000   57.326   19.315  ?   ?    68.804   12.714 0.000000 12.71377 
1 1 1   12   10   40 o  211.938   11.755  530.553   56.886   0.0000   0.0000  530.553   56.886  ?   ?   211.938   11.755 0.000000 11.75453 
1 1 1   12   10   42 o  188.657   7.3245  415.382   31.617  397.056   41.416  440.981   48.950  183.094   9.9040  192.157   11.160 -9.063736 14.92102 
1 1 1   12   10   43 o  118.543   6.8197  164.415   18.455  157.632   23.896  174.438   29.050  115.144   9.1274  120.409   10.633 -5.264633 14.01348 
1 1 1   12   10   44 o   85.505   7.0509   86.218   13.698   89.098   17.745   81.972   21.549   86.137   9.1249   81.314   11.913 4.822472 15.00627 
1 1 1   12   10   45 o   23.646   9.3072   4.1935   7.4040  -2.8726   9.4354   15.517   11.945   21.367   9.5212   36.093   12.177 -14.72578 15.45724 
1 1 1   12   10   46 o   56.987   7.5147   39.128   9.5782   42.541   11.870   32.760   16.216   58.832   9.0942   49.702   13.762 9.129967 16.49523 
1 1 1   12   10   47 o   52.145   8.1988   33.345   9.4778   31.158   11.625   37.683   16.368   49.374   10.588   53.001   13.451 -3.626675 17.11849 
1 1 1   12   10   48 o   44.621   8.6963   24.881   8.5756   7.5834   10.473   60.072   14.938   28.596   11.124   69.367   9.6554 -40.77050 14.72976 
1 1 1   12   10   49 o   53.978   10.152   37.431   12.101   37.431   12.101   0.0000   0.0000   53.978   10.152  ?   ?  0.000000 10.15184 
1 1 1   12   10   50 o   25.240   9.6142   6.3694   7.7086   6.3694   7.7086   0.0000   0.0000   25.240   9.6142  ?   ?  0.000000 9.614247 
1 1 1   12   10   51 o   33.173   10.818   14.278   9.4486   14.278   9.4486   0.0000   0.0000   33.173   10.818  ?   ?  0.000000 10.81823 
1 1 1   12   11    0 o  1144.78   37.570 15235.23  984.623 15235.23  984.623   0.0000   0.0000  1144.78   37.570  ?   ?  0.000000 37.56971 
1 1 1   12   11    1 o  874.438   29.076  8847.48  582.044  8847.48  582.044   0.0000   0.0000  874.438   29.076  ?   ?  0.000000 29.07583 
1 1 1   12   11    2 o  342.546   9.6289  1347.32   75.538  1315.53  107.322  1378.53  106.338  338.154   13.874  346.210   13.424 -8.055908 19.30489 
1 1 1   12   11    3 o  630.848   15.236  4573.18  220.346  4565.12  312.084  4581.19  311.151  629.111   21.672  630.237   21.568 -1.126404 30.57514 
1 1 1   12   11    4 o  479.569   12.209  2642.27  134.115  2540.53  190.029  2743.23  189.307  469.638   17.682  488.135   16.943 -18.49664 24.48909 
1 1 1   12   11    5 o  204.296   7.4701  479.340   34.926  453.342   49.629  504.850   49.161  198.439   10.952  209.493   10.268 -11.05380 15.01249 
1 1 1   12   11    6 o  248.401   8.1097  708.528   46.118  699.334   65.490  717.573   64.955  246.547   11.620  249.768   11.374 -3.220322 16.26013 
1 1 1   12   11    7 o  1194.90   27.487 16500.62  752.926 15757.62  1065.05 17242.91  1064.54  1161.72   40.052  1216.28   38.227 -54.56140 55.36657 
1 1 1   12   11    8 o  970.346   22.511 10849.67  500.754 10734.86  708.391 10964.35  707.957  962.043   32.166  972.411   31.801 -10.36823 45.23197 
1 1 1   12   11    9 o  515.754   18.395  3063.01  217.147  3063.01  217.147   0.0000   0.0000  515.754   18.395  ?   ?  0.000000 18.39533 
1 1 1   12   11   10 o  174.402   7.1886  349.393   28.679  359.129   40.731  339.822   40.388  176.636   10.101  171.791   10.303 4.844727 14.42824 
1 1 1   12   11   11 o  420.926   11.155  2034.46  107.542  2055.21  152.158  2013.75  152.017  422.700   15.730  418.395   15.878 4.304535 22.35033 
1 1 1   12   11   12 o  430.889   16.094  2135.54  158.694   0.0000   0.0000  2135.54  158.694  ?   ?   430.889   16.094 0.000000 16.09384 
1 1 1   12   11   13 o  556.184   13.779  3550.94  175.679  3596.56  248.194  3505.13  248.702  559.010   19.397  551.816   19.692 7.194336 27.64054 
1 1 1   12   11   14 o  587.025   14.403  3956.10  193.827  3819.66  273.860  4093.04  274.368  575.953   20.776  596.318   20.099 -20.36530 28.90678 
1 1 1   12   11   15 o  710.503   16.980  5799.15  276.570  5967.54  390.853  5630.28  391.406  719.601   23.726  698.828   24.470 20.77356 34.08330 
1 1 1   12   11   16 o  428.241   11.314  2105.67  110.970  2036.24  156.344  2176.16  157.534  420.728   16.240  435.002   15.824 -14.27383 22.67465 
1 1 1   12   11   17 o  630.907   15.279  4571.49  220.978  4418.09  311.394  4727.10  313.639  619.195   21.972  640.597   21.387 -21.40137 30.66249 
1 1 1   12   11   18 o  223.667   7.8079  574.438   39.973  547.441   55.553  603.422   57.562  218.135   11.146  229.055   10.994 -10.92029 15.65594 
1 1 1   12   11   19 o  514.402   12.921  3039.98  152.245  2966.01  213.891  3115.95  216.751  507.498   18.415  520.211   18.203 -12.71313 25.89378 
1 1 1   12   11   20 o  249.179   8.1455  712.985   46.467  682.994   64.411  745.532   67.100  243.646   11.565  254.583   11.527 -10.93719 16.32851 
1 1 1   12   11   21 o  142.544   6.8291  233.574   22.251  232.384   30.340  234.960   32.732  141.997   9.3727  142.726   10.068 -0.7285767 13.75575 
1 1 1   12   11   22 o  228.746   7.7999  601.019   40.842  553.416   56.128  654.586   59.541  219.233   11.205  238.504   10.919 -19.27104 15.64526 
1 1 1   12   11   23 o  535.258   13.320  3295.10  163.447  3270.31  228.551  3321.06  233.836  532.029   18.769  536.081   19.058 -4.051453 26.74803 
1 1 1   12   11   24 o  239.992   7.9197  661.870   43.512  630.211   59.277  698.857   64.072  233.883   11.087  246.286   11.379 -12.40361 15.88750 
1 1 1   12   11   25 o  524.463   13.147  3170.24  157.944  3202.77  219.892  3135.57  227.011  525.808   18.270  520.010   19.075 5.798279 26.41344 
1 1 1   12   11   26 o   35.499   7.3766   15.010   5.8069   14.259   7.5688   16.084   9.0534   34.639   9.3259   36.880   10.310 -2.240334 13.90189 
1 1 1   12   11   27 o  653.930   15.689  4948.82  235.195  4813.81  328.521  5090.78  336.867  641.422   22.376  659.678   22.308 -18.25610 31.59620 
1 1 1   12   11   28 o  323.216   9.2663  1203.06   68.588  1235.36   93.510  1165.45  100.908  326.907   12.501  317.188   13.911 9.719147 18.70273 
1 1 1   12   11   29 o  176.610   6.8297  358.897   27.599  316.396   36.411  416.289   42.312  165.476   9.6403  189.869   9.7537 -24.39293 13.71382 
1 1 1   12   11   30 o   67.172   6.1723   52.266   9.3985   56.108   11.930   45.981   15.259   69.437   7.6198   62.199   11.109 7.237640 13.47108 
1 1 1   12   11   31 o  238.572   10.427  658.318   56.887  658.318   56.887   0.0000   0.0000  238.572   10.427  ?   ?  0.000000 10.42661 
1 1 1   12   11   32 o   96.789   8.0972  108.650   17.802  108.650   17.802   0.0000   0.0000   96.789   8.0972  ?   ?  0.000000 8.097154 
1 1 1   12   11   33 o  200.224   7.0901  462.016   32.492  414.452   42.921  525.869   49.730  189.120   9.9347  213.028   10.213 -23.90765 14.24785 
1 1 1   12   11   34 o  119.494   8.2829  165.471   22.549  165.471   22.549   0.0000   0.0000  119.494   8.2829  ?   ?  0.000000 8.282927 
1 1 1   12   11   35 o  295.583   11.841  1016.92   80.070  1016.92   80.070   0.0000   0.0000  295.583   11.841  ?   ?  0.000000 11.84051 
1 1 1   12   11   36 o   80.390   8.0163   75.327   14.576   75.327   14.576   0.0000   0.0000   80.390   8.0163  ?   ?  0.000000 8.016294 
1 1 1   12   11   37 o   72.457   6.4012   60.952   10.523   55.593   13.266   70.046   17.283   68.804   8.5979   77.066   10.020 -8.261627 13.20286 
1 1 1   12   11   38 o  235.281   7.6718  640.551   41.324  567.309   54.543  739.244   63.315  220.367   10.830  251.544   11.006 -31.17769 15.44110 
1 1 1   12   11   39 o  288.018   8.4136  963.316   55.493  809.922   74.148  1158.63   83.669  262.089   12.376  314.061   11.641 -51.97241 16.99077 
1 1 1   12   11   40 o  140.174   7.0367  228.174   22.539  236.302   29.259  216.310   35.350  142.067   9.0306  135.004   11.532 7.063248 14.64734 
1 1 1   12   11   41 o   91.131   11.865  100.271   24.199   0.0000   0.0000  100.271   24.199  ?   ?    91.131   11.865 0.000000 11.86464 
1 1 1   12   11   43 o   83.202   7.0774   81.488   13.371   89.286   16.727   67.682   22.256   86.620   8.5342   73.145   13.778 13.47530 16.20706 
1 1 1   12   11   44 o   40.256   9.5829   20.112   8.7155   24.637   11.064   12.710   14.149   44.283   10.958   35.158   13.105 9.124783 17.08266 
1 1 1   12   11   45 o   24.561   9.1239   5.8300   6.8479  -0.9188   8.3531   19.661   11.958   21.075   9.1898   39.517   12.081 -18.44145 15.17907 
1 1 1   12   11   46 o   19.068   8.0816   0.6298   6.1204   6.6216   7.0371 -17.9794   12.402   25.391   9.2807   19.196   9.2782 6.194798 13.12313 
1 1 1   12   11   47 o   23.558   8.9927   5.0593   6.7533  -0.7324   7.9203   20.485   12.926   20.476   8.9381   39.759   12.625 -19.28315 15.46844 
1 1 1   12   11   48 o   32.092   9.6278   12.949   7.6447   19.404   8.9766  -4.0903   14.585   38.856   10.015   25.809   11.642 13.04677 15.35652 
1 1 1   12   11   49 f   22.085   8.8038   3.6936   6.7038   4.1516   7.7776   2.3700   13.222   23.541   9.4494   27.252   11.722 -3.711866 15.05660 
1 1 1   12   11   50 o   24.627   9.7035   5.3582   8.0555   5.3582   8.0555   0.0000   0.0000   24.627   9.7035  ?   ?  0.000000 9.703517 
1 1 1   12   12    0 o  272.905   12.112  856.443   75.586  856.443   75.586   0.0000   0.0000  272.905   12.112  ?   ?  0.000000 12.11190 
1 1 1   12   12    1 f  409.636   15.467  1930.32  144.988  1930.32  144.988   0.0000   0.0000  409.636   15.467  ?   ?  0.000000 15.46731 
1 1 1   12   12    2 o  337.992   9.5684  1311.62   74.064  1206.43  105.363  1414.36  104.133  323.804   14.229  350.754   12.973 -26.95074 19.25496 
1 1 1   12   12    3 o  575.542   14.114  3804.25  186.221  3712.29  263.922  3895.44  262.793  567.592   20.316  581.526   19.741 -13.93475 28.32782 
1 1 1   12   12    4 o  506.300   12.718  2944.82  147.501  2995.43  209.087  2894.67  208.111  510.077   17.909  501.386   18.136 8.691071 25.48797 
1 1 1   12   12    5 o  550.140   13.603  3475.54  171.562  3328.57  243.053  3621.48  242.200  537.471   19.760  560.778   18.867 -23.30701 27.32068 
1 1 1   12   12    6 o  522.728   13.060  3137.30  156.506  3018.97  221.704  3254.84  220.964  511.954   18.923  531.705   18.155 -19.75070 26.22360 
1 1 1   12   12    7 o  614.119   14.915  4332.21  209.977  4347.82  297.355  4316.69  296.552  614.198   21.150  611.990   21.170 2.208374 29.92463 
1 1 1   12   12    8 o  489.355   17.645  2756.38  197.619  2756.38  197.619   0.0000   0.0000  489.355   17.645  ?   ?  0.000000 17.64480 
1 1 1   12   12    9 o  492.136   12.485  2781.77  140.745  2778.59  199.253  2784.94  198.833  491.349   17.719  491.917   17.661 -0.5678101 25.01680 
1 1 1   12   12   10 o  103.738   6.5670  123.891   15.537  108.351   22.105  139.066   21.843   96.656   10.126  109.764   8.7533 -13.10802 13.38495 
1 1 1   12   12   11 o  312.730   13.010  1124.48   93.066   0.0000   0.0000  1124.48   93.066  ?   ?   312.730   13.010 0.000000 13.00990 
1 1 1   12   12   12 o  748.663   17.757  6440.36  304.764  6460.52  431.164  6420.23  430.838  748.491   25.164  746.140   25.224 2.350952 35.62976 
1 1 1   12   12   13 o  457.685   11.859  2405.28  124.325  2382.78  175.663  2427.87  175.981  455.127   16.865  459.432   16.737 -4.304565 23.76058 
1 1 1   12   12   14 o  574.421   14.150  3788.01  186.331  3714.31  263.213  3862.05  263.812  567.982   20.247  579.226   19.897 -11.24365 28.38761 
1 1 1   12   12   15 o  185.372   7.3880  394.676   31.333  401.329   44.178  387.941   44.446  186.751   10.360  183.582   10.606 3.168869 14.82610 
1 1 1   12   12   16 o  670.081   22.943  5175.71  351.914   0.0000   0.0000  5175.71  351.914  ?   ?   670.081   22.943 0.000000 22.94307 
1 1 1   12   12   17 o  254.737   11.911  746.379   69.365   0.0000   0.0000  746.379   69.365  ?   ?   254.737   11.911 0.000000 11.91115 
1 1 1   12   12   18 o  230.311   11.463  610.280   60.331   0.0000   0.0000  610.280   60.331  ?   ?   230.311   11.463 0.000000 11.46282 
1 1 1   12   12   19 o  199.013   10.911  455.930   49.586   0.0000   0.0000  455.930   49.586  ?   ?   199.013   10.911 0.000000 10.91054 
1 1 1   12   12   20 o  402.520   15.502  1865.47  142.774   0.0000   0.0000  1865.47  142.774  ?   ?   402.520   15.502 0.000000 15.50157 
1 1 1   12   12   21 o  312.275   9.1862  1120.09   65.690  1133.56   91.340  1105.66   94.544  313.849   12.722  309.894   13.340 3.954712 18.43312 
1 1 1   12   12   22 o  251.714   8.1621  727.867   47.036  688.342   64.850  771.743   68.325  244.492   11.603  258.918   11.540 -14.42557 16.36506 
1 1 1   12   12   23 o  648.881   15.596  4851.83  231.998  4653.49  325.596  5056.37  330.652  633.297   22.463  660.380   21.871 -27.08289 31.35169 
1 1 1   12   12   24 o  441.652   11.484  2245.06  116.168  2213.92  161.550  2278.40  167.168  437.697   16.128  443.960   16.454 -6.263275 23.03978 
1 1 1   12   12   25 o  246.524   8.0351  698.759   45.349  687.160   61.692  712.394   66.890  244.132   11.052  248.486   11.776 -4.354218 16.14989 
1 1 1   12   12   26 o  321.724   12.716  1195.31   93.601  1195.31   93.601   0.0000   0.0000  321.724   12.716  ?   ?  0.000000 12.71608 
1 1 1   12   12   27 o  440.448   11.449  2237.49  115.504  2228.59  159.389  2247.34  167.616  438.315   15.889  439.902   16.651 -1.587067 23.01563 
1 1 1   12   12   28 o  508.023   13.004  2984.39  151.320  3167.24  209.618  2785.42  218.667  521.499   17.559  488.076   19.583 33.42303 26.30223 
1 1 1   12   12   29 o   74.624   6.2249   64.405   10.552   63.708   13.624   65.450   16.682   73.975   8.1697   74.712   9.9903 -0.7370071 12.90539 
1 1 1   12   12   30 o  249.743   7.9357  718.409   45.376  698.817   60.621  743.372   68.430  245.803   10.784  253.307   11.817 -7.504257 15.99801 
1 1 1   12   12   31 o  227.419   7.5774  595.868   39.449  573.261   52.349  625.578   60.012  222.576   10.288  232.307   11.303 -9.731873 15.28349 
1 1 1   12   12   32 o   86.675   8.0176   87.278   15.750   87.278   15.750   0.0000   0.0000   86.675   8.0176  ?   ?  0.000000 8.017607 
1 1 1   12   12   33 o  123.429   6.3167  175.688   17.814  163.200   23.014  194.355   28.138  118.648   8.5178  129.356   9.5560 -10.70824 12.80118 
1 1 1   12   12   35 o   40.750   7.3844   19.726   6.6445   22.530   7.9850   13.415   11.981   43.465   8.3167   35.487   12.191 7.977802 14.75785 
1 1 1   12   12   36 o  191.068   9.4154  423.797   41.114  423.797   41.114   0.0000   0.0000  191.068   9.4154  ?   ?  0.000000 9.415419 
1 1 1   12   12   37 o   93.154   8.0874  101.054   17.100  101.054   17.100   0.0000   0.0000   93.154   8.0874  ?   ?  0.000000 8.087364 
1 1 1   12   12   38 o  164.889   8.9618  316.433   33.748  316.433   33.748   0.0000   0.0000  164.889   8.9618  ?   ?  0.000000 8.961767 
1 1 1   12   12   39 o  189.308   7.3574  415.556   31.869  423.448   41.748  404.535   49.334  190.338   9.5988  185.169   11.682 5.169128 15.11934 
1 1 1   12   12   40 o   36.143   10.410   15.713   9.0926   22.698   11.516   4.1473   14.818   43.082   11.461   31.124   12.835 11.95743 17.20744 
1 1 1   12   12   41 o  162.626   7.0488  308.122   26.217  284.277   33.925  343.471   41.306  155.131   9.5864  169.993   10.653 -14.86230 14.33134 
1 1 1   12   12   42 o  104.616   6.9691  128.138   16.618  150.118   21.133   92.520   26.902  112.820   8.2275   85.961   14.143 26.85877 16.36194 
1 1 1   12   12   43 o   85.099   12.127   89.568   22.989   0.0000   0.0000   89.568   22.989  ?   ?    85.099   12.127 0.000000 12.12665 
1 1 1   12   12   44 o   19.136   8.8256  -6.4008   9.0033   0.0000   0.0000  -6.4008   9.0033  ?   ?    19.136   8.8256 0.000000 8.825619 
1 1 1   12   12   45 f   42.206   8.8593   22.085   8.2983   21.118   9.9197   24.338   15.146   40.840   10.528   43.462   13.648 -2.621780 17.23731 
1 1 1   12   12   46 o   86.100   6.8674   88.245   13.443   80.425   16.520  103.569   23.126   81.085   9.0411   90.557   11.391 -9.472198 14.54311 
1 1 1   12   12   47 o   23.983   8.9246   5.7015   6.5572   12.202   7.6220 -12.8096   12.862   31.347   9.6566   21.095   9.9893 10.25242 13.89371 
1 1 1   12   12   48 o   36.312   9.3865   16.842   7.8702   13.063   9.3136   26.278   14.718   32.460   10.749   43.983   13.394 -11.52338 17.17390 
1 1 1   12   12   49 o   11.444   5.6208  -9.9532   5.0934  -9.9532   5.0934   0.0000   0.0000   11.444   5.6208  ?   ?  0.000000 5.620753 
1 1 1   12   12   50 o   45.124   10.473   26.996   10.625   26.996   10.625   0.0000   0.0000   45.124   10.473  ?   ?  0.000000 10.47312 
1 1 1   12   13    0 o  470.528   11.984  2542.43  129.162  2592.87  183.991  2493.41  181.363  474.740   16.933  465.524   17.023 9.215942 24.01080 
1 1 1   12   13    1 o  199.614   10.647  458.463   48.546  458.463   48.546   0.0000   0.0000  199.614   10.647  ?   ?  0.000000 10.64719 
1 1 1   12   13    2 o  556.588   19.547  3567.13  249.024  3567.13  249.024   0.0000   0.0000  556.588   19.547  ?   ?  0.000000 19.54711 
1 1 1   12   13    3 o  329.384   9.4065  1245.58   70.955  1227.24  101.055  1263.41   99.651  326.667   13.524  331.484   13.140 -4.816681 18.85568 
1 1 1   12   13    4 o  1092.64   25.164 13762.95  630.314 13662.34  892.112 13863.24  890.688  1084.85   35.921  1092.93   35.597 -8.078979 50.57142 
1 1 1   12   13    5 o  1239.04   28.415 17726.06  807.101 17429.70  1141.94 18021.88  1140.89  1223.28   40.778  1244.25   40.050 -20.97803 57.15633 
1 1 1   12   13    6 o  428.869   11.227  2112.07  110.281  2107.71  156.424  2116.37  155.503  428.029   15.970  428.922   15.842 -0.8923645 22.49431 
1 1 1   12   13    7 o  951.875   31.459 10487.16  685.529 10487.16  685.529   0.0000   0.0000  951.875   31.459  ?   ?  0.000000 31.45890 
1 1 1   12   13    8 o  755.639   17.875  6562.68  309.638  6561.59  438.371  6563.77  437.417  754.112   25.394  754.249   25.334 -0.1369629 35.86977 
1 1 1   12   13    9 o  428.294   11.260  2106.26  110.462  1996.20  156.520  2215.47  155.915  416.529   16.424  438.928   15.520 -22.39960 22.59661 
1 1 1   12   13   10 o  614.083   21.187  4343.21  297.819   0.0000   0.0000  4343.21  297.819  ?   ?   614.083   21.187 0.000000 21.18738 
1 1 1   12   13   11 o  815.439   19.177  7643.98  358.487  7344.60  507.302  7942.61  506.653  797.559   27.789  829.665   26.673 -32.10559 38.51839 
1 1 1   12   13   12 o  627.086   15.227  4515.67  218.895  4456.35  309.954  4574.69  309.176  621.981   21.772  630.244   21.430 -8.262756 30.54940 
1 1 1   12   13   13 o  227.359   7.9109  593.523   41.169  535.579   58.331  651.037   58.114  215.715   11.841  237.976   10.680 -22.26062 15.94568 
1 1 1   12   13   14 o  107.254   6.7290  132.422   16.461  116.072   22.979  149.657   23.593  100.075   10.157  113.863   9.1147 -13.78780 13.64696 
1 1 1   12   13   15 o  501.974   12.733  2894.15  146.402  2758.61  206.719  3030.55  207.371  489.512   18.454  513.198   17.653 -23.68564 25.53773 
1 1 1   12   13   16 o  190.561   10.675  417.973   46.449   0.0000   0.0000  417.973   46.449  ?   ?   190.561   10.675 0.000000 10.67547 
1 1 1   12   13   17 o   90.330   9.8474   94.725   20.062   0.0000   0.0000   94.725   20.062  ?   ?    90.330   9.8474 0.000000 9.847428 
1 1 1   12   13   18 f  275.602   12.368  873.832   77.942   0.0000   0.0000  873.832   77.942  ?   ?   275.602   12.368 0.000000 12.36793 
1 1 1   12   13   19 o  342.072   13.972  1346.69  109.336   0.0000   0.0000  1346.69  109.336  ?   ?   342.072   13.972 0.000000 13.97206 
1 1 1   12   13   20 o  655.560   22.656  4967.67  339.967   0.0000   0.0000  4967.67  339.967  ?   ?   655.560   22.656 0.000000 22.65574 
1 1 1   12   13   21 o  618.280   21.594  4421.37  305.602   0.0000   0.0000  4421.37  305.602  ?   ?   618.280   21.594 0.000000 21.59431 
1 1 1   12   13   22 o  300.106   13.048  1037.89   89.553   0.0000   0.0000  1037.89   89.553  ?   ?   300.106   13.048 0.000000 13.04807 
1 1 1   12   13   23 o  334.074   13.851  1287.54  105.845   0.0000   0.0000  1287.54  105.845  ?   ?   334.074   13.851 0.000000 13.85071 
1 1 1   12   13   24 o  316.591   9.2232  1152.73   66.868  1141.50   92.303  1165.14   97.002  314.550   12.827  317.711   13.348 -3.160767 18.51252 
1 1 1   12   13   25 o  186.699   7.2411  400.862   30.933  405.272   41.770  395.505   46.031  187.473   9.7526  185.055   10.899 2.417709 14.62525 
1 1 1   12   13   26 o  285.699   8.6077  939.229   56.312  896.978   76.705  988.621   82.933  278.673   12.035  292.521   12.395 -13.84839 17.27685 
1 1 1   12   13   27 o  182.333   7.0910  382.525   29.583  369.831   39.403  398.925   44.786  178.985   9.6386  185.783   10.559 -6.798264 14.29683 
1 1 1   12   13   28 o  341.358   9.6876  1343.18   75.733  1400.23  103.245  1276.73  111.429  347.769   12.973  331.584   14.695 16.18439 19.60248 
1 1 1   12   13   29 o   94.387   8.2215  103.282   17.612  103.282   17.612   0.0000   0.0000   94.387   8.2215  ?   ?  0.000000 8.221454 
1 1 1   12   13   30 o  291.963   8.6779  982.838   58.017  967.346   77.918  1002.11   86.916  288.935   11.788  293.768   12.938 -4.833160 17.50292 
1 1 1   12   13   31 o  146.973   8.6262  249.825   28.936  249.825   28.936   0.0000   0.0000  146.973   8.6262  ?   ?  0.000000 8.626208 
1 1 1   12   13   32 o  262.061   8.2703  792.474   49.623  823.588   66.090  752.266   75.129  266.528   10.839  254.088   12.941 12.43961 16.88057 
1 1 1   12   13   33 o  301.469   13.421  1060.98   92.517   0.0000   0.0000  1060.98   92.517  ?   ?   301.469   13.421 0.000000 13.42059 
1 1 1   12   13   34 o  232.268   7.7058  622.677   40.974  607.110   54.100  643.620   62.748  228.707   10.345  235.100   11.679 -6.393311 15.60218 
1 1 1   12   13   35 o  479.400   12.138  2678.69  133.289  2560.84  183.123  2811.46  194.377  464.854   17.214  486.883   17.443 -22.02914 24.50673 
1 1 1   12   13   36 o  189.973   7.0462  416.805   30.633  364.480   39.714  493.670   48.134  176.990   9.8266  205.941   10.228 -28.95123 14.18329 
1 1 1   12   13   37 o   99.646   6.4188  114.931   14.585  107.225   18.113  129.139   24.595   95.908   8.3205  104.874   10.366 -8.965698 13.29197 
1 1 1   12   13   38 o   48.312   11.389   28.398   12.407   28.398   12.407   0.0000   0.0000   48.312   11.389  ?   ?  0.000000 11.38950 
1 1 1   12   13   39 o   75.209   9.4047   66.972   15.861   66.972   15.861   0.0000   0.0000   75.209   9.4047  ?   ?  0.000000 9.404739 
1 1 1   12   13   40 o  130.549   8.8782  200.156   26.412  200.156   26.412   0.0000   0.0000  130.549   8.8782  ?   ?  0.000000 8.878212 
1 1 1   12   13   41 o   76.530   7.1769   68.793   12.444   76.878   15.576   54.525   20.691   80.545   8.5671   65.815   14.136 14.73001 16.52934 
1 1 1   12   13   42 o  127.300   6.7508  189.477   19.630  190.425   24.817  187.893   32.085  126.856   8.5843  124.562   11.361 2.293427 14.23948 
1 1 1   12   13   43 o   31.733   9.7064   12.133   7.7179   17.230   9.5357   2.4523   13.141   37.305   10.634   28.234   11.898 9.070971 15.95740 
1 1 1   12   13   44 o   26.092   8.9569   7.5682   6.4667   6.3074   7.5888   10.911   12.357   25.686   9.5926   32.746   12.238 -7.059628 15.54974 
1 1 1   12   13   45 o   61.807   13.335   50.091   18.339   0.0000   0.0000   50.091   18.339  ?   ?    61.807   13.335 0.000000 13.33481 
1 1 1   12   13   46 o   34.570   12.752   13.463   13.336   0.0000   0.0000   13.463   13.336  ?   ?    34.570   12.752 0.000000 12.75250 
1 1 1   12   13   47 o   23.992   10.570  -1.2407   11.308   0.0000   0.0000  -1.2407   11.308  ?   ?    23.992   10.570 0.000000 10.57014 
1 1 1   12   13   49 o   46.053   10.070   27.692   10.334   27.692   10.334   0.0000   0.0000   46.053   10.070  ?   ?  0.000000 10.06975 
1 1 1   12   14    0 o  630.782   15.269  4569.74  220.789  4387.74  313.793  4748.18  310.716  617.014   22.221  642.052   21.139 -25.03760 30.66961 
1 1 1   12   14    1 o  669.168   22.852  5161.28  350.042  5161.28  350.042   0.0000   0.0000  669.168   22.852  ?   ?  0.000000 22.85194 
1 1 1   12   14    2 o  726.900   24.571  6094.34  408.861  6094.34  408.861   0.0000   0.0000  726.900   24.571  ?   ?  0.000000 24.57118 
1 1 1   12   14    3 o  934.420   30.919 10100.72  661.402 10100.72  661.402   0.0000   0.0000  934.420   30.919  ?   ?  0.000000 30.91880 
1 1 1   12   14    4 f  873.080   20.421  8768.54  408.733  8323.19  578.938  9211.12  577.138  848.401   29.813  892.959   28.229 -44.55811 41.05720 
1 1 1   12   14    5 f  620.156   15.020  4416.80  213.536  4431.99  302.704  4401.75  301.272  620.254   21.320  618.136   21.292 2.118530 30.13181 
1 1 1   12   14    6 o  259.835   11.797  776.365   70.087  776.365   70.087   0.0000   0.0000  259.835   11.797  ?   ?  0.000000 11.79705 
1 1 1   12   14    7 o  322.482   9.3209  1193.87   68.834  1070.23   97.754  1315.47   96.944  304.993   14.019  338.318   12.521 -33.32495 18.79640 
1 1 1   12   14    8 o  249.125   8.1379  712.531   46.414  657.805   66.037  765.956   65.247  239.112   12.086  258.139   11.051 -19.02661 16.37726 
1 1 1   12   14    9 o  906.457   29.999  9497.48  622.527   0.0000   0.0000  9497.48  622.527  ?   ?   906.457   29.999 0.000000 29.99928 
1 1 1   12   14   10 o  1204.22   27.619 16725.17  762.445 16949.90  1078.73 16500.83  1077.80  1207.97   39.005  1191.64   39.509 16.33032 55.51891 
1 1 1   12   14   11 o  1013.11   23.444 11817.61  544.496 11444.91  770.343 12189.71  769.725  994.034   33.855  1026.24   32.760 -32.20691 47.11002 
1 1 1   12   14   12 o  488.114   12.453  2736.24  139.231  2640.08  197.229  2831.76  196.576  478.944   17.995  496.123   17.310 -17.17923 24.96965 
1 1 1   12   14   13 o  141.303   6.9343  229.505   22.394  219.146   31.875  239.601   31.468  137.837   10.159  144.207   9.5730 -6.369919 13.95864 
1 1 1   12   14   14 o  1197.71   27.531 16554.33  755.913 16114.77  1069.26 16993.50  1068.79  1176.78   39.692  1208.96   38.613 -32.17627 55.37587 
1 1 1   12   14   15 o  720.740   17.185  5970.88  283.946  5590.39  401.477  6351.70  401.645  695.834   25.210  742.076   23.640 -46.24261 34.56011 
1 1 1   12   14   16 o  835.781   27.967  8078.72  535.096   0.0000   0.0000  8078.72  535.096  ?   ?   835.781   27.967 0.000000 27.96742 
1 1 1   12   14   17 o  323.111   13.470  1201.14   99.559   0.0000   0.0000  1201.14   99.559  ?   ?   323.111   13.470 0.000000 13.47047 
1 1 1   12   14   18 o  369.095   14.611  1568.07  123.382   0.0000   0.0000  1568.07  123.382  ?   ?   369.095   14.611 0.000000 14.61082 
1 1 1   12   14   19 o  786.638   26.573  7171.05  478.519   0.0000   0.0000  7171.05  478.519  ?   ?   786.638   26.573 0.000000 26.57348 
1 1 1   12   14   20 o  697.771   23.923  5639.75  382.111   0.0000   0.0000  5639.75  382.111  ?   ?   697.771   23.923 0.000000 23.92327 
1 1 1   12   14   21 o  221.289   11.368  564.203   57.476   0.0000   0.0000  564.203   57.476  ?   ?   221.289   11.368 0.000000 11.36803 
1 1 1   12   14   23 o  297.688   13.065  1022.64   88.946   0.0000   0.0000  1022.64   88.946  ?   ?   297.688   13.065 0.000000 13.06544 
1 1 1   12   14   24 o   77.690   10.051   70.563   17.482   0.0000   0.0000   70.563   17.482  ?   ?    77.690   10.051 0.000000 10.05105 
1 1 1   12   14   25 o  432.631   16.498  2171.02  163.326   0.0000   0.0000  2171.02  163.326  ?   ?   432.631   16.498 0.000000 16.49820 
1 1 1   12   14   26 o   94.203   9.9083  103.272   21.077   0.0000   0.0000  103.272   21.077  ?   ?    94.203   9.9083 0.000000 9.908330 
1 1 1   12   14   27 o  386.664   10.390  1724.19   92.015  1666.20  126.541  1789.25  134.038  378.979   14.593  392.638   14.919 -13.65863 20.86879 
1 1 1   12   14   28 o   96.224   6.3603  106.831   13.951  108.361   18.103  104.592   21.894   96.701   8.2447   94.705   10.247 1.995270 13.15233 
1 1 1   12   14   29 o  313.923   9.1354  1136.48   65.673  1151.06   88.883  1118.94   97.459  315.151   12.326  310.304   13.735 4.846436 18.45480 
1 1 1   12   14   30 o  235.862   10.412  643.838   56.158  643.838   56.158   0.0000   0.0000  235.862   10.412  ?   ?  0.000000 10.41174 
1 1 1   12   14   31 o  167.972   6.8819  325.177   26.444  327.719   34.391  321.499   41.361  168.314   8.9451  166.334   10.907 1.980225 14.10611 
1 1 1   12   14   32 o  241.423   12.182  678.511   67.205   0.0000   0.0000  678.511   67.205  ?   ?   241.423   12.182 0.000000 12.18227 
1 1 1   12   14   33 o  106.712   6.4582  131.523   15.725  158.338   20.028   88.421   25.391  116.979   7.5080   86.151   13.283 30.82778 15.25796 
1 1 1   12   14   34 o  266.612   8.3814  821.566   51.163  844.512   67.868  791.359   77.869  269.508   11.008  260.106   13.101 9.401978 17.11197 
1 1 1   12   14   35 o  105.561   8.0346  129.418   19.297  129.418   19.297   0.0000   0.0000  105.561   8.0346  ?   ?  0.000000 8.034624 
1 1 1   12   14   36 o   26.064   8.1776   7.7701   5.4384   9.3706   6.0302   0.7953   12.588   28.352   8.5610   27.431   11.606 0.9216690 14.42214 
1 1 1   12   14   37 o   81.191   6.4840   76.517   11.968   71.482   14.526   87.160   21.119   78.149   8.2316   85.755   10.995 -7.605476 13.73525 
1 1 1   12   14   38 o   48.461   8.6660   28.080   9.2740   29.528   11.840   25.781   14.917   49.317   10.775   46.144   13.347 3.173008 17.15324 
1 1 1   12   14   39 o   64.019   7.8691   48.317   11.306   53.581   14.413   39.896   18.229   67.027   9.6586   56.662   14.092 10.36496 17.08442 
1 1 1   12   14   40 o   25.488   10.108   4.3367   8.7934   4.3367   8.7934   0.0000   0.0000   25.488   10.108  ?   ?  0.000000 10.10815 
1 1 1   12   14   41 o   24.244   9.4535   4.4475   7.5786   4.4475   7.5786   0.0000   0.0000   24.244   9.4535  ?   ?  0.000000 9.453494 
1 1 1   12   14   42 o   73.578   8.6802   64.767   14.360   64.767   14.360   0.0000   0.0000   73.578   8.6802  ?   ?  0.000000 8.680185 
1 1 1   12   14   43 o   73.853   6.7581   64.393   11.315   52.418   13.855   88.372   19.606   65.628   9.4842   85.152   10.250 -19.52426 13.96438 
1 1 1   12   14   44 o   59.705   7.3177   42.673   9.8066   38.422   11.977   51.322   17.083   55.723   9.7295   63.428   12.191 -7.704651 15.59769 
1 1 1   12   14   45 o   41.009   8.6577   20.916   7.8833   30.380   9.6126   1.4746   13.777   49.592   8.7763   27.853   11.973 21.73927 14.84506 
1 1 1   12   14   46 o   41.167   8.5026   21.141   7.7583   16.525   9.1384   33.057   14.682   36.009   10.456   49.790   12.794 -13.78065 16.52321 
1 1 1   12   14   47 o   43.856   13.929   26.054   15.735   0.0000   0.0000   26.054   15.735  ?   ?    43.856   13.929 0.000000 13.92945 
1 1 1   12   15    0 o  184.634   7.2382  391.528   30.577  374.967   44.238  406.677   42.312  180.457   10.742  188.022   9.8508 -7.565353 14.57509 
1 1 1   12   15    1 o  909.412   21.172  9516.88  441.384  9363.32  625.898  9668.80  622.540  899.680   30.391  914.431   29.737 -14.75110 42.51905 
1 1 1   12   15    2 o   78.312   9.8211   71.456   17.245   71.456   17.245   0.0000   0.0000   78.312   9.8211  ?   ?  0.000000 9.821138 
1 1 1   12   15    3 o  560.852   19.695  3621.95  252.826  3621.95  252.826   0.0000   0.0000  560.852   19.695  ?   ?  0.000000 19.69465 
1 1 1   12   15    5 o  682.908   23.263  5376.32  363.664  5376.32  363.664   0.0000   0.0000  682.908   23.263  ?   ?  0.000000 23.26339 
1 1 1   12   15    6 o   98.842   6.6175  112.525   14.908  106.363   21.424  118.311   20.759   95.781   9.8995  101.159   9.0469 -5.377502 13.41071 
1 1 1   12   15    7 o  196.959   7.4081  445.487   33.389  408.925   47.564  481.011   46.883  188.460   11.058  204.521   10.030 -16.06102 14.92911 
1 1 1   12   15    8 o  677.956   23.038  5297.83  357.530   0.0000   0.0000  5297.83  357.530  ?   ?   677.956   23.038 0.000000 23.03795 
1 1 1   12   15    9 o  957.102   22.232 10543.86  487.795 10160.75  690.442 10925.64  689.251  936.878   32.195  971.892   30.975 -35.01447 44.67659 
1 1 1   12   15   10 o  1027.43   23.757 12158.14  559.550 11985.66  791.971 12330.05  790.676  1017.00   34.018  1031.70   33.475 -14.69977 47.72610 
1 1 1   12   15   11 o  864.838   20.248  8603.81  401.426  8261.49  568.181  8944.99  567.225  845.298   29.366  879.913   28.156 -34.61493 40.68309 
1 1 1   12   15   12 o  1074.29   24.801 13301.80  610.779 12995.44  864.157 13607.63  863.387  1058.16   35.675  1083.14   34.817 -24.98145 49.84881 
1 1 1   12   15   13 o  528.219   13.268  3205.42  160.540  3055.99  227.444  3353.78  226.633  515.093   19.296  539.762   18.342 -24.66919 26.62254 
1 1 1   12   15   14 o  623.271   15.196  4462.79  217.121  4135.36  307.413  4788.71  306.698  598.758   22.436  644.663   20.780 -45.90521 30.58063 
1 1 1   12   15   15 o  109.355   6.8858  137.683   17.175  135.553   24.522  139.734   24.061  108.232   9.9962  109.938   9.6448 -1.705505 13.89049 
1 1 1   12   15   17 o  374.887   14.716  1617.77  126.224   0.0000   0.0000  1617.77  126.224  ?   ?   374.887   14.716 0.000000 14.71588 
1 1 1   12   15   18 o  332.399   13.704  1271.95  104.198   0.0000   0.0000  1271.95  104.198  ?   ?   332.399   13.704 0.000000 13.70360 
1 1 1   12   15   19 o  321.691   13.493  1191.79   99.287   0.0000   0.0000  1191.79   99.287  ?   ?   321.691   13.493 0.000000 13.49338 
1 1 1   12   15   20 f  327.508   13.659  1236.06  102.329   0.0000   0.0000  1236.06  102.329  ?   ?   327.508   13.659 0.000000 13.65936 
1 1 1   12   15   21 o  224.028   11.427  578.523   58.494   0.0000   0.0000  578.523   58.494  ?   ?   224.028   11.427 0.000000 11.42734 
1 1 1   12   15   22 o  244.519   11.852  689.589   66.240   0.0000   0.0000  689.589   66.240  ?   ?   244.519   11.852 0.000000 11.85225 
1 1 1   12   15   23 o  303.838   13.203  1066.13   91.746   0.0000   0.0000  1066.13   91.746  ?   ?   303.838   13.203 0.000000 13.20335 
1 1 1   12   15   24 o  434.237   16.563  2186.75  164.578   0.0000   0.0000  2186.75  164.578  ?   ?   434.237   16.563 0.000000 16.56309 
1 1 1   12   15   25 o  213.302   11.410  525.893   55.588   0.0000   0.0000  525.893   55.588  ?   ?   213.302   11.410 0.000000 11.40969 
1 1 1   12   15   26 o  386.377   15.373  1733.50  135.894   0.0000   0.0000  1733.50  135.894  ?   ?   386.377   15.373 0.000000 15.37302 
1 1 1   12   15   27 o  148.153   10.414  254.289   35.145   0.0000   0.0000  254.289   35.145  ?   ?   148.153   10.414 0.000000 10.41416 
1 1 1   12   15   30 o  103.251   6.2765  123.018   14.786  122.728   18.919  123.474   23.701  102.902   8.0851  102.886   10.182 0.1615143E-01 13.00173 
1 1 1   12   15   31 o  251.132   12.329  734.043   70.764   0.0000   0.0000  734.043   70.764  ?   ?   251.132   12.329 0.000000 12.32943 
1 1 1   12   15   32 o   65.176   6.2979   49.322   9.2928   46.957   11.633   53.492   15.447   63.286   8.2120   67.218   10.356 -3.931881 13.21716 
1 1 1   12   15   33 o   75.189   8.0094   65.943   13.593   65.943   13.593   0.0000   0.0000   75.189   8.0094  ?   ?  0.000000 8.009421 
1 1 1   12   15   34 o  136.890   6.5274  216.293   20.425  211.019   26.083  224.654   32.841  134.883   8.4783  138.789   10.397 -3.905502 13.41592 
1 1 1   12   15   35 o   96.681   6.3561  108.143   14.009  108.704   17.494  107.140   23.391   96.678   7.9638   95.379   10.893 1.299789 13.49373 
1 1 1   12   15   36 o   51.386   6.8758   30.996   7.8965   25.351   9.3461   45.079   14.762   45.967   9.1907   61.332   10.898 -15.36554 14.25638 
1 1 1   12   15   37 o  143.717   7.0090  239.242   23.023  257.390   29.377  210.353   37.065  148.681   8.6563  133.283   12.268 15.39815 15.01476 
1 1 1   12   15   38 o  214.673   7.6849  535.184   37.758  527.225   49.053  546.756   59.151  212.061   10.120  214.968   12.051 -2.906952 15.73641 
1 1 1   12   15   39 o  110.354   6.8712  141.760   17.297  144.255   21.864  137.588   28.276  110.826   8.6750  107.174   11.698 3.652252 14.56402 
1 1 1   12   15   40 o   72.082   7.0346   61.015   11.477   52.082   14.205   77.806   19.475   65.811   9.7068   80.288   10.859 -14.47747 14.56489 
1 1 1   12   15   41 o  100.421   6.7054  118.017   15.348  114.059   18.860  125.777   26.410   98.118   8.4675  101.716   11.529 -3.598320 14.30436 
1 1 1   12   15   42 f   69.130   7.0201   56.504   10.971   58.337   13.282   52.567   19.463   69.780   8.4769   64.106   13.662 5.673409 16.07828 
1 1 1   12   15   44 o   84.242   8.4138   85.592   16.031   85.592   16.031   0.0000   0.0000   84.242   8.4138  ?   ?  0.000000 8.413757 
1 1 1   12   15   45 o   31.390   10.354   11.893   8.6447   11.893   8.6447   0.0000   0.0000   31.390   10.354  ?   ?  0.000000 10.35401 
1 1 1   12   15   46 o   24.634   9.0875   6.1933   6.7720   5.6490   8.4716   7.1566   11.271   25.575   9.9885   28.883   11.447 -3.307470 15.19242 
1 1 1   12   15   47 o   34.433   10.837   15.125   9.5438   15.125   9.5438   0.0000   0.0000   34.433   10.837  ?   ?  0.000000 10.83713 
1 1 1   12   16    0 o  876.471   20.443  8840.85  410.755  8840.85  410.755   0.0000   0.0000  876.471   20.443  ?   ?  0.000000 20.44308 
1 1 1   12   16    1 f  1050.91   34.627 12815.18  833.086 12815.18  833.086   0.0000   0.0000  1050.91   34.627  ?   ?  0.000000 34.62719 
1 1 1   12   16    2 o  326.053   9.3387  1220.53   69.731  1206.94  100.010  1233.40   97.277  323.944   13.497  327.522   12.982 -3.578644 18.72652 
1 1 1   12   16    3 o  1182.23   38.780 16256.07  1049.59 16256.07  1049.59   0.0000   0.0000  1182.23   38.780  ?   ?  0.000000 38.77983 
1 1 1   12   16    4 o  616.781   21.332  4383.47  301.161  4383.47  301.161   0.0000   0.0000  616.781   21.332  ?   ?  0.000000 21.33155 
1 1 1   12   16    5 o  650.849   22.330  4882.76  332.673  4882.76  332.673   0.0000   0.0000  650.849   22.330  ?   ?  0.000000 22.32963 
1 1 1   12   16    6 o  197.845   7.4114  449.512   33.555  403.403   48.262  492.656   46.685  187.155   11.301  206.994   9.8666 -19.83926 15.00246 
1 1 1   12   16    7 o  269.694   11.868  836.365   73.196   0.0000   0.0000  836.365   73.196  ?   ?   269.694   11.868 0.000000 11.86806 
1 1 1   12   16    8 o  353.730   9.8751  1436.59   80.000  1381.48  113.710  1490.60  112.572  346.551   14.344  360.057   13.663 -13.50632 19.80987 
1 1 1   12   16    9 o  808.336   19.023  7514.20  352.513  7293.30  499.153  7734.00  497.908  794.491   27.447  818.372   26.575 -23.88135 38.20454 
1 1 1   12   16   10 o  846.935   19.837  8251.92  385.151  8329.51  545.312  8174.68  544.061  848.909   28.060  840.923   28.262 7.985840 39.82599 
1 1 1   12   16   11 o  623.409   15.151  4464.44  216.527  4378.71  306.843  4549.47  305.592  616.302   21.752  628.301   21.247 -11.99902 30.40731 
1 1 1   12   16   12 o  636.593   15.442  4656.05  225.347  4417.33  319.200  4893.23  318.180  618.831   22.538  651.565   21.331 -32.73334 31.03158 
1 1 1   12   16   13 o  1231.63   28.322 17531.71  799.655 17067.29  1131.36 17995.36  1130.41  1209.18   40.873  1242.26   39.745 -33.08301 57.01096 
1 1 1   12   16   14 o  792.958   18.737  7235.12  340.605  7209.65  482.235  7260.47  481.143  789.561   26.681  792.383   26.525 -2.821838 37.62220 
1 1 1   12   16   15 o  402.554   10.868  1861.42  100.206  1902.52  142.101  1820.76  141.327  406.559   15.274  397.686   15.532 8.872650 21.78362 
1 1 1   12   16   16 o  265.804   12.101  813.052   73.543   0.0000   0.0000  813.052   73.543  ?   ?   265.804   12.101 0.000000 12.10097 
1 1 1   12   16   17 o  1059.28   35.135 13106.89  852.012   0.0000   0.0000 13106.89  852.012  ?   ?   1059.28   35.135 0.000000 35.13494 
1 1 1   12   16   18 o  555.179   19.674  3560.20  249.994   0.0000   0.0000  3560.20  249.994  ?   ?   555.179   19.674 0.000000 19.67363 
1 1 1   12   16   19 o   79.909   10.120   74.505   18.124   0.0000   0.0000   74.505   18.124  ?   ?    79.909   10.120 0.000000 10.12020 
1 1 1   12   16   20 o  239.801   11.719  662.817   64.230   0.0000   0.0000  662.817   64.230  ?   ?   239.801   11.719 0.000000 11.71949 
1 1 1   12   16   21 o  654.377   22.785  4984.22  341.278   0.0000   0.0000  4984.22  341.278  ?   ?   654.377   22.785 0.000000 22.78473 
1 1 1   12   16   22 o  135.007   10.187  210.796   31.296   0.0000   0.0000  210.796   31.296  ?   ?   135.007   10.187 0.000000 10.18721 
1 1 1   12   16   23 o  500.671   18.378  2913.02  210.582   0.0000   0.0000  2913.02  210.582  ?   ?   500.671   18.378 0.000000 18.37843 
1 1 1   12   16   24 o  323.950   13.725  1214.57  101.694   0.0000   0.0000  1214.57  101.694  ?   ?   323.950   13.725 0.000000 13.72470 
1 1 1   12   16   25 o  460.062   17.324  2464.19  182.386   0.0000   0.0000  2464.19  182.386  ?   ?   460.062   17.324 0.000000 17.32419 
1 1 1   12   16   26 o  329.154   13.958  1256.87  105.082   0.0000   0.0000  1256.87  105.082  ?   ?   329.154   13.958 0.000000 13.95784 
1 1 1   12   16   29 o   73.702   10.273   63.934   16.885   0.0000   0.0000   63.934   16.885  ?   ?    73.702   10.273 0.000000 10.27251 
1 1 1   12   16   30 o   64.699   10.416   49.606   14.925   0.0000   0.0000   49.606   14.925  ?   ?    64.699   10.416 0.000000 10.41622 
1 1 1   12   16   31 o  147.104   10.606  251.851   35.527   0.0000   0.0000  251.851   35.527  ?   ?   147.104   10.606 0.000000 10.60635 
1 1 1   12   16   32 o   68.965   10.601   56.356   16.224   0.0000   0.0000   56.356   16.224  ?   ?    68.965   10.601 0.000000 10.60083 
1 1 1   12   16   33 o  175.906   6.8960  357.033   27.754  331.873   35.838  394.735   43.870  169.125   9.2791  184.210   10.431 -15.08475 13.96103 
1 1 1   12   16   34 o  120.044   6.4547  166.475   17.698  169.975   22.344  160.582   28.990  121.035   8.0996  117.038   10.931 3.996277 13.60504 
1 1 1   12   16   35 o   45.668   7.0522   24.616   7.1455   33.968   8.5949   3.6864   12.858   53.793   7.1463   29.330   12.011 24.46335 13.97599 
1 1 1   12   16   36 o  264.424   8.5292  811.237   51.634  865.354   68.280  738.957   78.912  272.044   10.971  249.901   13.828 22.14267 17.65187 
1 1 1   12   16   37 o   41.529   8.8775   20.798   8.1955   26.964   10.771   12.321   12.629   47.171   10.254   34.814   12.473 12.35646 16.14687 
1 1 1   12   16   38 o   50.789   8.2602   30.755   9.2872   36.631   12.188   22.617   14.342   55.112   10.015   43.381   13.224 11.73117 16.58881 
1 1 1   12   16   39 o  153.634   7.1353  274.973   25.062  307.233   32.048  224.185   40.210  161.804   8.6715  136.108   13.047 25.69597 15.66554 
1 1 1   12   16   40 f   56.527   7.1098   37.804   9.0099   39.465   11.167   34.705   15.250   57.329   8.7759   52.598   12.776 4.731625 15.49989 
1 1 1   12   16   41 o   80.268   6.6982   75.690   12.213   76.282   14.998   74.524   21.042   80.075   8.2900   77.532   12.245 2.542824 14.78713 
1 1 1   12   16   42 o   40.376   8.2833   19.949   7.4096   15.628   8.7151   31.219   14.075   35.569   10.175   49.467   12.429 -13.89774 16.06232 
1 1 1   12   16   43 o   25.591   8.7721   7.2979   6.2020   8.0876   7.2808   5.2099   11.840   27.138   9.4940   28.481   11.577 -1.343292 14.97222 
1 1 1   12   16   44 o   38.777   8.9458   18.798   7.7904   21.715   9.4377   12.562   13.801   41.404   10.047   34.357   12.914 7.047279 16.36197 
1 1 1   12   16   45 o   26.588   11.270   2.4790   11.905   0.0000   0.0000   2.4790   11.905  ?   ?    26.588   11.270 0.000000 11.27015 
1 1 1   12   16   46 o   32.462   10.751   12.976   9.3176   12.976   9.3176   0.0000   0.0000   32.462   10.751  ?   ?  0.000000 10.75109 
1 1 1   12   16   47 o   54.440   10.266   38.198   12.342   38.198   12.342   0.0000   0.0000   54.440   10.266  ?   ?  0.000000 10.26591 
1 1 1   12   17    0 o  323.112   9.0532  1198.65   66.992  1198.65   66.992   0.0000   0.0000  323.112   9.0532  ?   ?  0.000000 9.053194 
1 1 1   12   17    1 o  495.303   12.457  2818.25  141.331  2818.25  141.331   0.0000   0.0000  495.303   12.457  ?   ?  0.000000 12.45691 
1 1 1   12   17    2 o  747.711   17.808  6428.70  305.246  6428.70  305.246   0.0000   0.0000  747.711   17.808  ?   ?  0.000000 17.80805 
1 1 1   12   17    3 o  545.779   19.307  3431.15  241.182  3431.15  241.182   0.0000   0.0000  545.779   19.307  ?   ?  0.000000 19.30700 
1 1 1   12   17    4 o  293.757   12.667  992.498   85.105  992.498   85.105   0.0000   0.0000  293.757   12.667  ?   ?  0.000000 12.66749 
1 1 1   12   17    5 o  470.195   17.183  2544.75  184.904  2544.75  184.904   0.0000   0.0000  470.195   17.183  ?   ?  0.000000 17.18307 
1 1 1   12   17    7 o  274.819   8.5449  867.142   53.768  799.167   77.063  931.622   75.056  263.530   12.794  284.675   11.525 -21.14584 17.21957 
1 1 1   12   17    8 f  273.788   8.5095  860.652   53.344  859.584   76.324  861.672   74.586  273.376   12.210  273.731   11.915 -0.3548889 17.05961 
1 1 1   12   17    9 o  483.762   17.408  2694.07  192.744   0.0000   0.0000  2694.07  192.744  ?   ?   483.762   17.408 0.000000 17.40842 
1 1 1   12   17   10 o  321.216   9.3480  1184.73   68.762  1125.35   97.817  1242.75   96.682  312.737   13.677  328.744   12.854 -16.00739 18.76897 
1 1 1   12   17   11 o  343.252   9.7597  1352.96   76.720  1274.53  109.060  1429.79  107.947  332.789   14.329  352.597   13.379 -19.80814 19.60391 
1 1 1   12   17   12 o   94.535   6.7667  103.012   14.568   87.797   20.524  118.459   20.680   86.834   10.525  101.215   9.0065 -14.38161 13.85261 
1 1 1   12   17   13 o  135.386   6.9683  210.773   21.555  199.507   30.783  221.609   30.191  131.447   10.298  138.644   9.5574 -7.197006 14.04954 
1 1 1   12   17   14 o  770.144   18.245  6827.30  322.121  6973.04  456.148  6682.33  454.949  776.305   25.667  759.795   26.159 16.50989 36.64778 
1 1 1   12   17   15 o  539.800   13.525  3350.46  167.230  3373.54  237.120  3327.61  235.882  540.804   19.156  537.100   19.188 3.703979 27.11389 
1 1 1   12   17   16 o  797.963   18.871  7338.51  345.202  7622.68  488.574  7055.23  487.805  810.767   26.322  779.618   27.336 31.14868 37.94850 
1 1 1   12   17   17 o  233.921   11.495  630.160   61.452   0.0000   0.0000  630.160   61.452  ?   ?   233.921   11.495 0.000000 11.49466 
1 1 1   12   17   18 f  211.198   11.111  513.960   53.607   0.0000   0.0000  513.960   53.607  ?   ?   211.198   11.111 0.000000 11.11124 
1 1 1   12   17   19 o  589.017   20.750  4022.58  279.753   0.0000   0.0000  4022.58  279.753  ?   ?   589.017   20.750 0.000000 20.75044 
1 1 1   12   17   20 o   98.002   9.9158  111.509   21.971   0.0000   0.0000  111.509   21.971  ?   ?    98.002   9.9158 0.000000 9.915775 
1 1 1   12   17   21 o   87.366   10.096   88.934   19.849   0.0000   0.0000   88.934   19.849  ?   ?    87.366   10.096 0.000000 10.09611 
1 1 1   12   17   22 o  826.539   28.345  8072.29  536.286   0.0000   0.0000  8072.29  536.286  ?   ?   826.539   28.345 0.000000 28.34503 
1 1 1   12   17   23 o  387.648   10.518  1731.69   93.379  1570.02  130.057  1903.70  134.154  367.945   15.453  405.510   14.454 -37.56506 21.15961 
1 1 1   12   17   24 o  410.196   10.924  1940.89  102.632  1792.07  142.664  2100.53  147.759  392.759   15.878  425.510   15.172 -32.75198 21.96096 
1 1 1   12   17   25 o  113.537   6.6698  148.610   17.283  139.771   23.041  159.981   26.135  109.797   9.2397  117.442   9.7966 -7.645073 13.46645 
1 1 1   12   17   26 o  129.701   6.7303  193.845   19.943  193.426   26.532  194.389   30.237  129.290   9.0080  129.430   10.275 -0.1401978 13.66451 
1 1 1   12   17   27 o   37.705   8.9028   17.036   7.5713   17.036   7.5713   0.0000   0.0000   37.705   8.9028  ?   ?  0.000000 8.902834 
1 1 1   12   17   28 o  247.318   8.0642  705.201   45.660  686.314   61.313  728.717   68.415  243.367   11.018  250.551   11.946 -7.184860 16.25125 
1 1 1   12   17   29 o  234.765   12.038  640.897   64.570   0.0000   0.0000  640.897   64.570  ?   ?   234.765   12.038 0.000000 12.03800 
1 1 1   12   17   30 f   81.912   10.331   78.836   18.969   0.0000   0.0000   78.836   18.969  ?   ?    81.912   10.331 0.000000 10.33140 
1 1 1   12   17   31 o  168.822   11.028  331.924   42.447   0.0000   0.0000  331.924   42.447  ?   ?   168.822   11.028 0.000000 11.02814 
1 1 1   12   17   32 o   61.194   10.813   44.690   14.614   0.0000   0.0000   44.690   14.614  ?   ?    61.194   10.813 0.000000 10.81292 
1 1 1   12   17   33 o  223.829   12.135  585.651   62.034   0.0000   0.0000  585.651   62.034  ?   ?   223.829   12.135 0.000000 12.13509 
1 1 1   12   17   34 o   51.350   13.255   32.067   15.709   0.0000   0.0000   32.067   15.709  ?   ?    51.350   13.255 0.000000 13.25498 
1 1 1   12   17   35 o  252.496   12.789  749.727   73.789   0.0000   0.0000  749.727   73.789  ?   ?   252.496   12.789 0.000000 12.78946 
1 1 1   12   17   36 o  109.649   6.6449  139.346   16.624  133.484   21.065  149.028   27.069  106.892   8.6709  112.472   10.624 -5.580910 13.71356 
1 1 1   12   17   37 o   84.979   6.6638   84.026   12.878   75.058   16.429   98.319   20.740   79.743   9.1526   91.145   10.095 -11.40211 13.62649 
1 1 1   12   17   38 f  204.079   7.7754  485.355   36.310  553.796   47.206  386.193   56.821  217.143   9.5061  178.723   13.980 38.42010 16.90552 
1 1 1   12   17   39 o   23.204   8.2627   5.4682   5.5338   4.0810   6.9834   7.8094   9.0724   23.310   9.0788   28.512   10.518 -5.201643 13.89454 
1 1 1   12   17   40 o   55.421   7.0298   36.393   8.7307   37.010   10.895   35.285   14.595   55.383   8.8812   53.042   12.250 2.340488 15.13097 
1 1 1   12   17   41 o  101.390   11.443  125.919   26.133   0.0000   0.0000  125.919   26.133  ?   ?   101.390   11.443 0.000000 11.44285 
1 1 1   12   17   42 o   25.795   8.2424   7.7821   5.5027   3.8356   6.8448   14.993   9.2526   22.752   8.9508   34.932   10.616 -12.17980 13.88618 
1 1 1   12   17   43 o   65.633   6.9307   51.331   10.271   52.181   12.800   49.796   17.209   65.466   8.7479   62.137   12.514 3.328747 15.26879 
1 1 1   12   17   44 f   36.252   8.8159   16.481   7.2549   19.285   9.3853   12.317   11.436   38.873   10.349   32.910   11.859 5.963684 15.73978 
1 1 1   12   17   45 o   18.817   8.2283  -0.8214   6.7376  -0.8214   6.7376   0.0000   0.0000   18.817   8.2283  ?   ?  0.000000 8.228306 
1 1 1   12   17   46 o   50.443   10.030   32.559   11.190   32.559   11.190   0.0000   0.0000   50.443   10.030  ?   ?  0.000000 10.02982 
1 1 1   12   18    0 o  649.272   21.970  4865.23  326.539  4865.23  326.539   0.0000   0.0000  649.272   21.970  ?   ?  0.000000 21.97028 
1 1 1   12   18    1 o  889.286   20.603  9109.08  420.011  9109.08  420.011   0.0000   0.0000  889.286   20.603  ?   ?  0.000000 20.60250 
1 1 1   12   18    2 o  511.064   13.001  3001.39  152.190  3001.39  152.190   0.0000   0.0000  511.064   13.001  ?   ?  0.000000 13.00063 
1 1 1   12   18    3 o  773.027   18.296  6874.80  324.224  6874.80  324.224   0.0000   0.0000  773.027   18.296  ?   ?  0.000000 18.29578 
1 1 1   12   18    4 o  408.999   10.816  1921.19  101.321  1921.19  101.321   0.0000   0.0000  408.999   10.816  ?   ?  0.000000 10.81581 
1 1 1   12   18    6 o  461.351   16.969  2450.56  179.161  2450.56  179.161   0.0000   0.0000  461.351   16.969  ?   ?  0.000000 16.96891 
1 1 1   12   18    7 o  959.169   31.804 10672.85  698.348 10672.85  698.348   0.0000   0.0000  959.169   31.804  ?   ?  0.000000 31.80377 
1 1 1   12   18    8 o  1149.27   26.646 15258.41  702.024 14005.03  994.280 16504.42  991.350  1095.21   39.667  1190.76   36.359 -95.55164 53.80934 
1 1 1   12   18    9 o  780.388   18.468  7007.41  330.401  6718.33  468.503  7293.44  466.021  762.034   26.861  794.346   25.625 -32.31158 37.12341 
1 1 1   12   18   10 o  207.480   7.6259  494.427   36.210  422.123   51.765  563.701   50.669  191.382   11.857  221.409   10.009 -30.02637 15.51644 
1 1 1   12   18   11 f  264.838   8.4746  805.475   51.385  690.621   73.305  916.435   72.051  244.858   13.107  282.325   11.154 -37.46764 17.21097 
1 1 1   12   18   12 o  378.553   10.394  1646.09   90.112  1660.54  128.171  1631.97  126.716  379.802   14.749  376.520   14.709 3.282135 20.82987 
1 1 1   12   18   13 o  249.151   8.2712  712.989   47.177  694.906   67.219  730.543   66.227  245.690   11.971  251.967   11.496 -6.276901 16.59669 
1 1 1   12   18   14 o  414.872   11.092  1977.90  105.402  1983.64  149.581  1972.23  148.547  414.940   15.754  413.752   15.690 1.188385 22.23386 
1 1 1   12   18   15 o  635.745   15.454  4650.98  225.227  4858.18  319.118  4445.34  317.923  648.212   21.505  619.794   22.413 28.41724 31.06091 
1 1 1   12   18   16 o  478.447   12.334  2633.02  135.172  2736.55  191.769  2530.78  190.560  486.974   17.205  468.174   17.788 18.79980 24.74695 
1 1 1   12   18   17 o  324.864   13.488  1216.50  100.229   0.0000   0.0000  1216.50  100.229  ?   ?   324.864   13.488 0.000000 13.48764 
1 1 1   12   18   18 o  702.748   24.155  5749.75  388.566   0.0000   0.0000  5749.75  388.566  ?   ?   702.748   24.155 0.000000 24.15526 
1 1 1   12   18   19 o  293.138   12.840  991.490   86.076   0.0000   0.0000  991.490   86.076  ?   ?   293.138   12.840 0.000000 12.84000 
1 1 1   12   18   20 o  543.692   19.524  3435.06  242.954   0.0000   0.0000  3435.06  242.954  ?   ?   543.692   19.524 0.000000 19.52438 
1 1 1   12   18   21 o  570.903   20.385  3798.83  266.362   0.0000   0.0000  3798.83  266.362  ?   ?   570.903   20.385 0.000000 20.38493 
1 1 1   12   18   22 o  212.429   7.7830  519.262   37.838  517.368   52.392  521.328   54.704  211.656   10.834  212.401   11.275 -0.7447052 15.63654 
1 1 1   12   18   23 o  541.676   13.526  3392.43  167.955  3167.54  235.551  3625.01  239.547  520.513   19.776  557.415   18.773 -36.90186 27.26770 
1 1 1   12   18   24 o  232.802   7.9938  624.043   42.598  585.760   58.492  667.281   62.162  225.010   11.376  240.205   11.321 -15.19489 16.04922 
1 1 1   12   18   25 o  226.619   7.8429  591.456   40.683  518.677   55.504  675.953   59.806  211.610   11.485  241.785   10.817 -30.17534 15.77691 
1 1 1   12   18   26 o   96.841   8.7681  108.897   19.255  108.897   19.255   0.0000   0.0000   96.841   8.7681  ?   ?  0.000000 8.768148 
1 1 1   12   18   27 f   83.318   6.4728   80.288   12.266   72.385   15.873   92.006   19.327   78.740   8.9522   88.780   9.6514 -10.03979 13.16401 
1 1 1   12   18   28 o  200.585   7.4500  463.876   34.198  459.717   45.421  469.319   51.962  199.224   9.9771  201.001   11.323 -1.776718 15.09124 
1 1 1   12   18   29 o  186.787   11.229  405.807   47.861   0.0000   0.0000  405.807   47.861  ?   ?   186.787   11.229 0.000000 11.22905 
1 1 1   12   18   30 o  255.448   7.9644  753.262   46.583  656.544   61.788  880.625   70.905  237.584   11.378  275.274   11.260 -37.68958 16.00729 
1 1 1   12   18   31 o  159.723   6.8492  294.373   25.020  306.971   32.264  275.366   39.630  162.789   8.6768  153.575   11.336 9.214142 14.27589 
1 1 1   12   18   32 o  178.668   6.9544  368.451   28.430  333.920   36.437  422.190   45.455  169.581   9.4095  190.470   10.450 -20.88922 14.06218 
1 1 1   12   18   33 o   64.826   6.4804   48.898   9.5016   38.493   11.494   71.349   16.885   56.968   9.1081   77.866   9.6663 -20.89874 13.28140 
1 1 1   12   18   34 o  252.416   8.3357  738.149   48.168  790.014   63.223  666.395   74.365  260.289   10.618  237.664   13.707 22.62572 17.33865 
1 1 1   12   18   35 o  112.991   11.149  150.619   28.502   0.0000   0.0000  150.619   28.502  ?   ?   112.991   11.149 0.000000 11.14866 
1 1 1   12   18   36 o   66.362   12.146   53.387   17.798   0.0000   0.0000   53.387   17.798  ?   ?    66.362   12.146 0.000000 12.14643 
1 1 1   12   18   37 o   54.759   12.856   37.038   15.861   0.0000   0.0000   37.038   15.861  ?   ?    54.759   12.856 0.000000 12.85623 
1 1 1   12   18   40 o  115.660   6.7115  156.681   17.719  169.484   21.957  132.781   30.000  119.758   8.0445  103.483   12.927 16.27515 15.22596 
1 1 1   12   18   41 o  107.957   6.5504  136.835   16.135  131.814   19.960  146.300   27.409  105.179   8.3467  109.304   11.092 -4.125282 13.88148 
1 1 1   12   18   42 o   57.983   6.9363   40.095   9.0372   35.061   11.225   49.367   15.236   53.261   9.5440   62.781   10.986 -9.520332 14.55288 
1 1 1   12   18   43 o   46.451   12.325   28.164   13.340   0.0000   0.0000   28.164   13.340  ?   ?    46.451   12.325 0.000000 12.32539 
1 1 1   12   18   44 o   38.335   8.3163   18.328   7.0978   17.302   8.9682   20.048   11.612   36.817   10.250   39.336   11.880 -2.518852 15.69072 
1 1 1   12   18   45 o   30.624   10.207   11.370   8.3950   11.370   8.3950   0.0000   0.0000   30.624   10.207  ?   ?  0.000000 10.20689 
1 1 1   12   19    0 o  541.469   18.759  3380.97  232.500  3380.97  232.500   0.0000   0.0000  541.469   18.759  ?   ?  0.000000 18.75889 
1 1 1   12   19    1 o  370.399   13.971  1578.87  118.421  1578.87  118.421   0.0000   0.0000  370.399   13.971  ?   ?  0.000000 13.97136 
1 1 1   12   19    2 o  156.959   6.9063  283.103   24.789  283.103   24.789   0.0000   0.0000  156.959   6.9063  ?   ?  0.000000 6.906290 
1 1 1   12   19    3 o  360.727   9.9380  1494.49   82.103  1494.49   82.103   0.0000   0.0000  360.727   9.9380  ?   ?  0.000000 9.937974 
1 1 1   12   19    5 o  274.921   8.3457  867.874   52.537  867.874   52.537   0.0000   0.0000  274.921   8.3457  ?   ?  0.000000 8.345686 
1 1 1   12   19    6 o  448.364   11.785  2309.80  121.024  2309.80  121.024   0.0000   0.0000  448.364   11.785  ?   ?  0.000000 11.78466 
1 1 1   12   19    7 o   79.556   10.036   73.787   17.896   73.787   17.896   0.0000   0.0000   79.556   10.036  ?   ?  0.000000 10.03565 
1 1 1   12   19    8 o  651.345   22.439  4899.82  334.560  4899.82  334.560   0.0000   0.0000  651.345   22.439  ?   ?  0.000000 22.43947 
1 1 1   12   19    9 o  383.786   10.530  1692.02   92.560  1496.43  131.932  1881.61  129.890  360.362   16.010  404.398   14.032 -44.03622 21.28923 
1 1 1   12   19   10 o  513.015   12.977  3025.57  152.499  2797.24  216.927  3248.66  214.426  492.383   19.255  530.954   17.641 -38.57095 26.11462 
1 1 1   12   19   11 o  563.800   13.954  3653.73  180.352  3552.85  256.284  3752.70  253.846  554.754   20.186  570.307   19.445 -15.55334 28.02780 
1 1 1   12   19   12 f  679.305   16.351  5310.91  254.629  5190.59  361.258  5429.70  358.952  669.697   23.568  685.153   22.885 -15.45624 32.85086 
1 1 1   12   19   13 o  200.020   7.6023  459.682   34.796  453.550   49.942  465.467   48.508  198.416   11.023  201.055   10.561 -2.638718 15.26594 
1 1 1   12   19   14 o  573.382   14.201  3782.25  186.661  3674.49  264.710  3888.83  263.254  563.669   20.520  580.066   19.826 -16.39728 28.53302 
1 1 1   12   19   15 o  330.267   9.6018  1253.67   72.620  1316.18  103.296  1192.58  102.116  337.984   13.358  321.630   13.882 16.35458 19.26538 
1 1 1   12   19   16 o  268.719   8.6421  829.980   53.168  877.320   75.784  784.093   74.612  275.936   12.009  260.773   12.517 15.16287 17.34665 
1 1 1   12   19   17 o  197.911   7.6798  450.340   34.777  453.617   49.525  447.152   48.846  198.320   10.936  196.906   10.863 1.414581 15.41421 
1 1 1   12   19   18 o  138.339   10.104  221.200   31.824   0.0000   0.0000  221.200   31.824  ?   ?   138.339   10.104 0.000000 10.10444 
1 1 1   12   19   19 o  373.349   14.800  1612.19  126.419   0.0000   0.0000  1612.19  126.419  ?   ?   373.349   14.800 0.000000 14.79996 
1 1 1   12   19   20 o  488.547   17.969  2773.59  200.904   0.0000   0.0000  2773.59  200.904  ?   ?   488.547   17.969 0.000000 17.96892 
1 1 1   12   19   21 o  265.948   12.342  817.765   75.042   0.0000   0.0000  817.765   75.042  ?   ?   265.948   12.342 0.000000 12.34231 
1 1 1   12   19   22 o  188.312   10.462  409.856   44.986  409.856   44.986   0.0000   0.0000  188.312   10.462  ?   ?  0.000000 10.46197 
1 1 1   12   19   23 o  372.103   10.326  1597.34   88.001  1515.03  122.661  1684.63  126.323  361.140   14.848  380.968   14.491 -19.82761 20.74688 
1 1 1   12   19   24 o  162.498   7.1212  304.141   26.463  256.272   35.999  360.421   39.034  148.663   10.633  176.581   9.6798 -27.91855 14.37939 
1 1 1   12   19   25 o  207.773   7.6373  497.333   36.315  446.143   49.415  557.441   53.547  196.222   11.030  219.473   10.675 -23.25180 15.34954 
1 1 1   12   19   26 o  174.690   7.2500  351.720   28.971  347.059   39.020  357.446   43.246  173.120   9.8730  175.526   10.800 -2.406357 14.63249 
1 1 1   12   19   27 o  125.739   8.9208  183.275   25.547  183.275   25.547   0.0000   0.0000  125.739   8.9208  ?   ?  0.000000 8.920797 
1 1 1   12   19   28 o  192.460   11.309  430.802   49.676   0.0000   0.0000  430.802   49.676  ?   ?   192.460   11.309 0.000000 11.30899 
1 1 1   12   19   29 o  120.091   6.5976  166.493   18.094  179.046   23.393  147.801   28.545  124.307   8.2559  112.336   11.235 11.97139 13.94228 
1 1 1   12   19   30 o  199.413   7.2420  458.866   33.051  410.214   43.137  528.034   51.434  187.940   10.049  213.156   10.559 -25.21606 14.57603 
1 1 1   12   19   31 o  254.164   7.9253  746.339   46.121  640.925   60.519  892.373   71.231  234.547   11.289  276.859   11.246 -42.31244 15.93473 
1 1 1   12   19   32 o   33.918   7.7278   13.808   5.8742   15.519   6.7383   8.3912   11.990   35.933   8.3410   31.636   12.005 4.296810 14.61797 
1 1 1   12   19   33 o  150.768   6.8838  262.776   23.729  271.784   30.153  248.122   38.459  152.969   8.6338  145.345   11.640 7.623199 14.49222 
1 1 1   12   19   34 o  134.886   6.8131  210.539   20.999  226.005   26.573  184.818   34.268  139.441   8.3511  125.053   12.105 14.38720 14.70600 
1 1 1   12   19   35 o   88.832   6.7800   91.714   13.703  104.544   17.104   68.723   22.896   94.642   7.9569   75.078   13.812 19.56398 15.93981 
1 1 1   12   19   36 o   39.263   8.5655   18.626   7.4922   18.432   9.2666   18.992   12.732   38.958   10.242   40.075   12.503 -1.116920 16.16274 
1 1 1   12   19   37 o   69.060   6.9505   55.902   10.854   53.723   13.502   59.884   18.250   67.189   8.9914   70.157   11.763 -2.968582 14.80609 
1 1 1   12   19   38 o   9.4870   4.6232  -5.8927   3.2503  -0.7484   3.7614 -21.0552   6.4577   14.098   6.1568   10.865   5.4830 3.233938 8.244392 
1 1 1   12   19   39 o   68.790   6.6626   55.654   10.375   58.606   12.718   49.780   17.941   70.210   8.0466   62.938   12.869 7.272720 15.17789 
1 1 1   12   19   40 o  105.898   11.666  137.786   27.851   0.0000   0.0000  137.786   27.851  ?   ?   105.898   11.666 0.000000 11.66556 
1 1 1   12   19   41 o   24.746   9.9865   3.8397   8.7369   0.0000   0.0000   3.8397   8.7369  ?   ?    24.746   9.9865 0.000000 9.986451 
1 1 1   12   19   42 o   35.093   11.950   14.745   11.506   0.0000   0.0000   14.745   11.506  ?   ?    35.093   11.950 0.000000 11.95008 
1 1 1   12   19   43 o   46.169   13.067   28.319   14.451   0.0000   0.0000   28.319   14.451  ?   ?    46.169   13.067 0.000000 13.06746 
1 1 1   12   20    0 o  311.242   9.0279  1112.79   64.346  1112.79   64.346   0.0000   0.0000  311.242   9.0279  ?   ?  0.000000 9.027853 
1 1 1   12   20    1 o  322.769   12.683  1199.00   93.666  1199.00   93.666   0.0000   0.0000  322.769   12.683  ?   ?  0.000000 12.68344 
1 1 1   12   20    2 o  591.418   20.245  4038.93  274.073  4038.93  274.073   0.0000   0.0000  591.418   20.245  ?   ?  0.000000 20.24477 
1 1 1   12   20    4 o  730.361   17.257  6141.06  288.935  6141.06  288.935   0.0000   0.0000  730.361   17.257  ?   ?  0.000000 17.25693 
1 1 1   12   20    5 o  814.903   19.486  7654.00  364.030  7654.00  364.030   0.0000   0.0000  814.903   19.486  ?   ?  0.000000 19.48642 
1 1 1   12   20    6 o  407.897   11.106  1911.95  103.751  1911.95  103.751   0.0000   0.0000  407.897   11.106  ?   ?  0.000000 11.10574 
1 1 1   12   20    7 o  132.822   6.7007  202.863   20.337  202.863   20.337   0.0000   0.0000  132.822   6.7007  ?   ?  0.000000 6.700728 
1 1 1   12   20    8 o  994.517   33.097 11538.08  753.531 11538.08  753.531   0.0000   0.0000  994.517   33.097  ?   ?  0.000000 33.09749 
1 1 1   12   20    9 o  451.745   16.789  2352.69  173.562  2352.69  173.562   0.0000   0.0000  451.745   16.789  ?   ?  0.000000 16.78873 
1 1 1   12   20   10 o  756.872   25.688  6644.85  445.066  6644.85  445.066   0.0000   0.0000  756.872   25.688  ?   ?  0.000000 25.68816 
1 1 1   12   20   11 o  500.299   12.740  2878.96  145.993  2703.40  207.841  3049.95  205.118  483.803   18.775  514.184   17.427 -30.38165 25.61647 
1 1 1   12   20   12 o  502.805   12.773  2908.56  147.114  2821.61  209.398  2993.30  206.728  494.219   18.515  509.215   17.736 -14.99597 25.63942 
1 1 1   12   20   13 o  644.577   15.640  4786.37  231.099  4772.21  328.220  4800.29  325.445  641.569   22.350  643.539   22.093 -1.970642 31.42655 
1 1 1   12   20   14 o  191.374   7.5127  420.985   32.895  437.500   47.299  405.513   45.780  194.828   10.630  187.542   10.692 7.285660 15.07761 
1 1 1   12   20   15 o  380.203   10.486  1662.87   91.305  1606.98  130.028  1717.23  128.240  373.009   15.238  385.743   14.528 -12.73462 21.05381 
1 1 1   12   20   16 o  354.434   10.042  1445.27   81.509  1442.59  116.090  1447.87  114.470  353.424   14.358  354.114   14.129 -0.6894226 20.14449 
1 1 1   12   20   17 o  315.032   9.4062  1141.84   67.855  1151.71   96.602  1132.23   95.332  315.790   13.374  313.115   13.312 2.674652 18.86986 
1 1 1   12   20   18 o  323.842   13.542  1212.15  100.310   0.0000   0.0000  1212.15  100.310  ?   ?   323.842   13.542 0.000000 13.54166 
1 1 1   12   20   19 o  383.004   15.081  1699.48  132.159   0.0000   0.0000  1699.48  132.159  ?   ?   383.004   15.081 0.000000 15.08143 
1 1 1   12   20   20 o  370.258   14.798  1589.27  125.353   0.0000   0.0000  1589.27  125.353  ?   ?   370.258   14.798 0.000000 14.79814 
1 1 1   12   20   21 o  163.789   10.523  310.441   39.302   0.0000   0.0000  310.441   39.302  ?   ?   163.789   10.523 0.000000 10.52293 
1 1 1   12   20   22 o  337.818   9.8005  1316.05   75.817  1270.96  106.284  1362.77  108.185  330.919   14.042  342.755   13.797 -11.83636 19.68579 
1 1 1   12   20   23 o   79.829   6.8363   73.781   12.390   75.964   16.936   71.266   18.175   80.671   9.3294   77.919   10.437 2.751503 13.99906 
1 1 1   12   20   24 o  102.266   6.7216  120.742   15.671  114.574   21.169  128.220   23.309   99.256   9.4162  104.991   9.7973 -5.735588 13.58869 
1 1 1   12   20   25 o  159.577   9.7293  294.967   35.423  294.967   35.423   0.0000   0.0000  159.577   9.7293  ?   ?  0.000000 9.729269 
1 1 1   12   20   26 o   84.656   6.6275   82.936   12.760   86.259   16.818   78.430   19.586   86.066   8.6408   81.663   10.721 4.403084 13.76948 
1 1 1   12   20   27 o  162.057   10.876  305.512   40.172   0.0000   0.0000  305.512   40.172  ?   ?   162.057   10.876 0.000000 10.87632 
1 1 1   12   20   28 o   55.709   6.5751   36.210   8.2354   31.869   10.433   43.389   13.415   51.777   9.1225   60.452   10.032 -8.675148 13.55927 
1 1 1   12   20   29 o  125.276   6.6538  181.216   19.040  189.867   24.556  168.174   30.151  127.964   8.4177  119.872   11.098 8.091377 13.92928 
1 1 1   12   20   30 o   72.886   6.4021   61.631   10.589   50.158   13.107   83.189   17.966   65.263   8.9999   84.264   9.4642 -19.00123 13.06019 
1 1 1   12   20   31 o  153.042   8.6977  271.773   30.389  271.773   30.389   0.0000   0.0000  153.042   8.6977  ?   ?  0.000000 8.697653 
1 1 1   12   20   32 o   16.362   6.6977   1.0522   3.9964   1.0522   3.9964   0.0000   0.0000   16.362   6.6977  ?   ?  0.000000 6.697689 
1 1 1   12   20   33 o  203.644   9.7014  482.999   45.160  482.999   45.160   0.0000   0.0000  203.644   9.7014  ?   ?  0.000000 9.701351 
1 1 1   12   20   34 f  159.944   8.8939  298.124   32.482  298.124   32.482   0.0000   0.0000  159.944   8.8939  ?   ?  0.000000 8.893883 
1 1 1   12   20   35 o  132.441   8.5140  204.832   25.713  204.832   25.713   0.0000   0.0000  132.441   8.5140  ?   ?  0.000000 8.513980 
1 1 1   12   20   36 o   55.715   9.2240   37.232   11.369   37.232   11.369   0.0000   0.0000   55.715   9.2240  ?   ?  0.000000 9.224010 
1 1 1   12   20   37 o   30.872   9.1463   11.385   6.9330   11.385   6.9330   0.0000   0.0000   30.872   9.1463  ?   ?  0.000000 9.146286 
1 1 1   12   20   38 o   75.478   8.0413   67.523   13.700   67.523   13.700   0.0000   0.0000   75.478   8.0413  ?   ?  0.000000 8.041296 
1 1 1   12   20   39 o   61.893   8.2121   45.896   11.364   45.896   11.364   0.0000   0.0000   61.893   8.2121  ?   ?  0.000000 8.212064 
1 1 1   12   20   40 o   39.115   9.4415   19.012   8.3688   19.012   8.3688   0.0000   0.0000   39.115   9.4415  ?   ?  0.000000 9.441496 
1 1 1   12   20   44 o   22.112   8.3370   4.6271   5.7612   4.6271   5.7612   0.0000   0.0000   22.112   8.3370  ?   ?  0.000000 8.336994 
1 1 1   12   21    0 o  263.899   8.4127  800.210   50.830  800.210   50.830   0.0000   0.0000  263.899   8.4127  ?   ?  0.000000 8.412730 
1 1 1   12   21    1 o  288.961   8.9165  959.448   58.995  959.448   58.995   0.0000   0.0000  288.961   8.9165  ?   ?  0.000000 8.916524 
1 1 1   12   21    3 o  356.225   13.550  1461.42  110.453  1461.42  110.453   0.0000   0.0000  356.225   13.550  ?   ?  0.000000 13.55023 
1 1 1   12   21    4 o  785.744   18.349  7119.13  330.516  7119.13  330.516   0.0000   0.0000  785.744   18.349  ?   ?  0.000000 18.34899 
1 1 1   12   21    5 o  520.067   13.197  3111.74  157.210  3111.74  157.210   0.0000   0.0000  520.067   13.197  ?   ?  0.000000 13.19690 
1 1 1   12   21    6 o  567.870   14.157  3709.52  184.300  3709.52  184.300   0.0000   0.0000  567.870   14.157  ?   ?  0.000000 14.15716 
1 1 1   12   21    7 o  875.315   20.644  8850.03  414.242  8850.03  414.242   0.0000   0.0000  875.315   20.644  ?   ?  0.000000 20.64384 
1 1 1   12   21    8 o  206.486   7.4803  489.860   35.350  489.860   35.350   0.0000   0.0000  206.486   7.4803  ?   ?  0.000000 7.480301 
1 1 1   12   21    9 o  406.520   15.628  1906.00  145.366  1906.00  145.366   0.0000   0.0000  406.520   15.628  ?   ?  0.000000 15.62756 
1 1 1   12   21   10 o  190.059   10.872  416.396   47.171  416.396   47.171   0.0000   0.0000  190.059   10.872  ?   ?  0.000000 10.87196 
1 1 1   12   21   11 o  125.112   6.9360  180.158   19.816  180.158   19.816   0.0000   0.0000  125.112   6.9360  ?   ?  0.000000 6.936042 
1 1 1   12   21   12 o  441.285   16.582  2249.92  167.452  2249.92  167.452   0.0000   0.0000  441.285   16.582  ?   ?  0.000000 16.58236 
1 1 1   12   21   13 o  377.253   14.913  1643.37  128.719  1643.37  128.719   0.0000   0.0000  377.253   14.913  ?   ?  0.000000 14.91303 
1 1 1   12   21   14 o  721.685   17.350  6021.96  287.039  5859.56  407.454  6181.96  404.433  708.107   25.140  727.818   24.274 -19.71191 34.94622 
1 1 1   12   21   15 o  476.751   12.287  2619.53  134.174  2686.29  191.095  2554.62  188.435  481.500   17.341  469.478   17.539 12.02194 24.66420 
1 1 1   12   21   16 o  553.768   13.884  3541.07  176.113  3443.83  250.265  3636.46  247.876  543.913   20.106  559.246   19.364 -15.33289 27.91402 
1 1 1   12   21   17 o  216.564   7.8787  539.584   39.049  607.339   56.183  476.264   54.313  229.428   10.712  202.964   11.723 26.46381 15.87981 
1 1 1   12   21   18 f   88.314   6.9843   90.142   14.025   92.064   20.411   88.423   19.304   88.847   10.206   87.103   9.8396 1.743149 14.17707 
1 1 1   12   21   19 f  298.705   12.930  1032.67   88.332   0.0000   0.0000  1032.67   88.332  ?   ?   298.705   12.930 0.000000 12.93021 
1 1 1   12   21   20 o  202.030   11.005  472.149   50.779   0.0000   0.0000  472.149   50.779  ?   ?   202.030   11.005 0.000000 11.00550 
1 1 1   12   21   21 o  150.359   10.338  261.914   35.416   0.0000   0.0000  261.914   35.416  ?   ?   150.359   10.338 0.000000 10.33768 
1 1 1   12   21   22 o  232.357   8.1788  622.137   43.498  597.483   61.000  647.642   62.043  227.055   11.759  236.477   11.479 -9.422424 16.43314 
1 1 1   12   21   23 o  178.801   7.4360  368.422   30.413  349.026   42.033  389.733   44.059  173.533   10.617  183.426   10.522 -9.892715 14.94764 
1 1 1   12   21   24 o  173.717   10.154  349.709   40.261  349.709   40.261   0.0000   0.0000  173.717   10.154  ?   ?  0.000000 10.15413 
1 1 1   12   21   25 o  194.410   7.5329  435.873   33.509  387.914   45.640  491.955   49.354  182.753   10.944  205.986   10.486 -23.23326 15.15698 
1 1 1   12   21   27 o   89.433   6.6073   92.562   13.450   90.115   17.629   95.970   20.808   87.896   8.8701   90.489   10.209 -2.593124 13.52393 
1 1 1   12   21   28 o  107.581   8.6129  134.525   21.064  134.525   21.064   0.0000   0.0000  107.581   8.6129  ?   ?  0.000000 8.612921 
1 1 1   12   21   29 o  128.522   8.6454  191.740   25.324  191.740   25.324   0.0000   0.0000  128.522   8.6454  ?   ?  0.000000 8.645378 
1 1 1   12   21   30 o   43.868   8.5287   22.998   8.2678   22.998   8.2678   0.0000   0.0000   43.868   8.5287  ?   ?  0.000000 8.528707 
1 1 1   12   21   31 o   85.975   7.8618   86.117   15.324   86.117   15.324   0.0000   0.0000   85.975   7.8618  ?   ?  0.000000 7.861828 
1 1 1   12   21   32 o  207.008   9.7655  499.104   46.212  499.104   46.212   0.0000   0.0000  207.008   9.7655  ?   ?  0.000000 9.765546 
1 1 1   12   21   33 o   52.188   7.3051   32.091   8.5006   25.514   10.547   44.281   14.359   45.897   10.280   60.728   10.705 -14.83139 14.84222 
1 1 1   12   21   34 o  101.319   8.2094  119.966   18.905  119.966   18.905   0.0000   0.0000  101.319   8.2094  ?   ?  0.000000 8.209409 
1 1 1   12   21   35 o   94.691   6.5431  104.291   14.116  102.209   17.488  108.187   23.914   93.335   8.2582   95.168   11.174 -1.832664 13.89451 
1 1 1   12   21   36 o   38.551   7.4716   17.874   6.3646   7.7949   7.7869   38.159   11.047   27.538   9.8020   56.440   8.8269 -28.90131 13.19066 
1 1 1   12   21   37 o  105.908   8.0426  132.152   19.381  132.152   19.381   0.0000   0.0000  105.908   8.0426  ?   ?  0.000000 8.042568 
1 1 1   12   21   38 o   36.313   8.7234   16.184   7.1707   16.184   7.1707   0.0000   0.0000   36.313   8.7234  ?   ?  0.000000 8.723355 
1 1 1   12   21   39 o   34.014   11.199   13.699   10.114   0.0000   0.0000   13.699   10.114  ?   ?    34.014   11.199 0.000000 11.19861 
1 1 1   12   21   40 o   46.675   6.9819   26.157   7.2415   17.790   8.8648   42.938   12.555   37.686   10.069   59.078   9.5992 -21.39154 13.91161 
1 1 1   12   21   41 o   37.403   9.4620   17.589   8.1178   17.589   8.1178   0.0000   0.0000   37.403   9.4620  ?   ?  0.000000 9.461962 
1 1 1   12   22    0 o  182.752   7.3817  383.977   30.862  383.977   30.862   0.0000   0.0000  182.752   7.3817  ?   ?  0.000000 7.381681 
1 1 1   12   22    1 o  205.123   10.039  484.610   47.063  484.610   47.063   0.0000   0.0000  205.123   10.039  ?   ?  0.000000 10.03884 
1 1 1   12   22    2 o  191.004   11.135  420.799   48.546  420.799   48.546   0.0000   0.0000  191.004   11.135  ?   ?  0.000000 11.13510 
1 1 1   12   22    3 o   74.134   9.1309   64.064   15.190   64.064   15.190   0.0000   0.0000   74.134   9.1309  ?   ?  0.000000 9.130893 
1 1 1   12   22    4 o  418.937   15.248  2024.85  146.199  2024.85  146.199   0.0000   0.0000  418.937   15.248  ?   ?  0.000000 15.24828 
1 1 1   12   22    5 o  305.276   8.9809  1071.05   62.782  1071.05   62.782   0.0000   0.0000  305.276   8.9809  ?   ?  0.000000 8.980886 
1 1 1   12   22    6 o  381.659   10.189  1674.74   89.072  1674.74   89.072   0.0000   0.0000  381.659   10.189  ?   ?  0.000000 10.18949 
1 1 1   12   22    7 o  174.067   7.0305  348.261   27.997  348.261   27.997   0.0000   0.0000  174.067   7.0305  ?   ?  0.000000 7.030451 
1 1 1   12   22    8 o  474.456   12.334  2591.37  134.038  2591.37  134.038   0.0000   0.0000  474.456   12.334  ?   ?  0.000000 12.33396 
1 1 1   12   22    9 o  267.438   8.8434  822.313   54.143  822.313   54.143   0.0000   0.0000  267.438   8.8434  ?   ?  0.000000 8.843447 
1 1 1   12   22   10 o  145.078   10.300  243.140   34.034  243.140   34.034   0.0000   0.0000  145.078   10.300  ?   ?  0.000000 10.30005 
1 1 1   12   22   11 o  323.687   13.627  1209.37  100.893  1209.37  100.893   0.0000   0.0000  323.687   13.627  ?   ?  0.000000 13.62735 
1 1 1   12   22   12 o  129.281   6.8398  192.382   20.199  192.382   20.199   0.0000   0.0000  129.281   6.8398  ?   ?  0.000000 6.839801 
1 1 1   12   22   13 o  220.143   7.9407  557.366   40.008  557.366   40.008   0.0000   0.0000  220.143   7.9407  ?   ?  0.000000 7.940718 
1 1 1   12   22   14 o  606.960   14.948  4256.50  207.987  4256.50  207.987   0.0000   0.0000  606.960   14.948  ?   ?  0.000000 14.94782 
1 1 1   12   22   15 o  398.674   15.573  1841.75  142.056  1841.75  142.056   0.0000   0.0000  398.674   15.573  ?   ?  0.000000 15.57322 
1 1 1   12   22   16 o   71.003   10.678   59.341   16.843   59.341   16.843   0.0000   0.0000   71.003   10.678  ?   ?  0.000000 10.67810 
1 1 1   12   22   17 o  221.601   11.503  567.811   58.237  567.811   58.237   0.0000   0.0000  221.601   11.503  ?   ?  0.000000 11.50326 
1 1 1   12   22   18 o  200.453   7.7313  462.635   35.461  448.421   51.037  475.902   49.307  196.833   11.359  202.912   10.637 -6.078827 15.56179 
1 1 1   12   22   19 f  411.325   15.770  1968.46  148.423   0.0000   0.0000  1968.46  148.423  ?   ?   411.325   15.770 0.000000 15.76961 
1 1 1   12   22   20 o  161.162   10.259  300.754   37.704   0.0000   0.0000  300.754   37.704  ?   ?   161.162   10.259 0.000000 10.25866 
1 1 1   12   22   21 o  148.052   10.164  254.066   34.289   0.0000   0.0000  254.066   34.289  ?   ?   148.052   10.164 0.000000 10.16446 
1 1 1   12   22   22 o  172.249   7.4248  341.998   29.249  330.211   41.386  353.761   41.344  168.725   10.756  174.733   10.368 -6.007141 14.93928 
1 1 1   12   22   23 o   34.976   10.360   14.334   8.8952   14.334   8.8952   0.0000   0.0000   34.976   10.360  ?   ?  0.000000 10.35960 
1 1 1   12   22   24 o   61.899   7.0243   44.658   9.7914   32.142   13.368   59.142   14.381   51.665   11.575   71.029   9.0362 -19.36419 14.68437 
1 1 1   12   22   25 o  164.202   10.704  313.580   40.073   0.0000   0.0000  313.580   40.073  ?   ?   164.202   10.704 0.000000 10.70393 
1 1 1   12   22   26 o  310.300   9.2218  1113.90   65.526  1003.23   90.273  1237.15   95.264  292.930   13.479  325.667   12.785 -32.73767 18.57796 
1 1 1   12   22   27 o  251.120   11.435  734.309   65.658  734.309   65.658   0.0000   0.0000  251.120   11.435  ?   ?  0.000000 11.43540 
1 1 1   12   22   28 o  124.184   8.8859  179.221   25.130  179.221   25.130   0.0000   0.0000  124.184   8.8859  ?   ?  0.000000 8.885900 
1 1 1   12   22   29 o   97.221   8.3326  110.034   18.392  110.034   18.392   0.0000   0.0000   97.221   8.3326  ?   ?  0.000000 8.332565 
1 1 1   12   22   30 o  121.101   6.4552  169.503   17.856  125.967   22.414  245.121   29.540  103.786   9.5270  145.204   8.9173 -41.41802 13.04924 
1 1 1   12   22   31 o   46.102   7.9418   25.268   8.0905   20.714   10.091   33.461   13.537   41.391   10.592   52.530   11.556 -11.13941 15.67572 
1 1 1   12   22   32 o   36.274   8.6251   15.870   7.0667   23.014   8.6380   1.4121   12.288   43.756   8.9145   27.403   11.524 16.35279 14.56949 
1 1 1   12   22   33 o   53.504   12.461   35.074   14.998   0.0000   0.0000   35.074   14.998  ?   ?    53.504   12.461 0.000000 12.46073 
1 1 1   12   22   34 o   53.351   7.0133   33.534   8.3700   35.035   10.195   30.431   14.659   54.230   8.4784   49.685   12.793 4.545906 15.34764 
1 1 1   12   22   35 o   57.373   6.7057   38.694   8.6535   31.361   10.563   53.662   15.090   50.940   9.3911   66.786   10.178 -15.84576 13.84836 
1 1 1   12   23    0 o  269.010   11.315  834.446   69.625  834.446   69.625   0.0000   0.0000  269.010   11.315  ?   ?  0.000000 11.31536 
1 1 1   12   23    1 o  149.714   11.038  259.289   37.617  259.289   37.617   0.0000   0.0000  149.714   11.038  ?   ?  0.000000 11.03793 
1 1 1   12   23    2 o  137.789   7.0088  218.506   22.066  218.506   22.066   0.0000   0.0000  137.789   7.0088  ?   ?  0.000000 7.008764 
1 1 1   12   23    3 o  142.645   6.9896  234.123   22.787  234.123   22.787   0.0000   0.0000  142.645   6.9896  ?   ?  0.000000 6.989640 
1 1 1   12   23    4 o  264.852   11.280  808.466   68.331  808.466   68.331   0.0000   0.0000  264.852   11.280  ?   ?  0.000000 11.28010 
1 1 1   12   23    5 o  269.925   11.431  839.794   70.575  839.794   70.575   0.0000   0.0000  269.925   11.431  ?   ?  0.000000 11.43131 
1 1 1   12   23    6 o  407.388   10.755  1910.11  100.350  1910.11  100.350   0.0000   0.0000  407.388   10.755  ?   ?  0.000000 10.75451 
1 1 1   12   23    7 o  174.748   7.0021  351.098   27.994  351.098   27.994   0.0000   0.0000  174.748   7.0021  ?   ?  0.000000 7.002102 
1 1 1   12   23    8 o  131.311   7.0625  198.512   21.181  198.512   21.181   0.0000   0.0000  131.311   7.0625  ?   ?  0.000000 7.062493 
1 1 1   12   23    9 o  502.304   13.046  2909.79  150.094  2909.79  150.094   0.0000   0.0000  502.304   13.046  ?   ?  0.000000 13.04559 
1 1 1   12   23   10 o  288.953   8.9264  960.508   59.058  960.508   59.058   0.0000   0.0000  288.953   8.9264  ?   ?  0.000000 8.926389 
1 1 1   12   23   11 o  230.809   11.683  615.153   61.617  615.153   61.617   0.0000   0.0000  230.809   11.683  ?   ?  0.000000 11.68324 
1 1 1   12   23   12 o   47.125   11.906   26.584   12.865   26.584   12.865   0.0000   0.0000   47.125   11.906  ?   ?  0.000000 11.90600 
1 1 1   12   23   13 o  504.885   12.898  2943.43  149.163  2943.43  149.163   0.0000   0.0000  504.885   12.898  ?   ?  0.000000 12.89811 
1 1 1   12   23   14 o  250.347   8.2858  721.311   47.487  721.311   47.487   0.0000   0.0000  250.347   8.2858  ?   ?  0.000000 8.285793 
1 1 1   12   23   15 f  170.345   6.9947  333.926   27.257  333.926   27.257   0.0000   0.0000  170.345   6.9947  ?   ?  0.000000 6.994654 
1 1 1   12   23   16 o  196.821   7.5069  445.930   33.809  445.930   33.809   0.0000   0.0000  196.821   7.5069  ?   ?  0.000000 7.506918 
1 1 1   12   23   17 o   88.734   6.5214   90.944   13.173   90.944   13.173   0.0000   0.0000   88.734   6.5214  ?   ?  0.000000 6.521435 
1 1 1   12   23   18 o  340.257   9.7307  1335.45   75.824  1335.45   75.824   0.0000   0.0000  340.257   9.7307  ?   ?  0.000000 9.730734 
1 1 1   12   23   19 o  193.047   7.4443  429.273   32.883  429.273   32.883   0.0000   0.0000  193.047   7.4443  ?   ?  0.000000 7.444312 
1 1 1   12   23   22 o  213.307   11.338  528.326   55.245  528.326   55.245   0.0000   0.0000  213.307   11.338  ?   ?  0.000000 11.33833 
1 1 1   12   23   23 o  181.588   10.679  382.973   44.260  382.973   44.260   0.0000   0.0000  181.588   10.679  ?   ?  0.000000 10.67943 
1 1 1   12   23   25 o  264.432   11.996  814.780   72.528  814.780   72.528   0.0000   0.0000  264.432   11.996  ?   ?  0.000000 11.99570 
1 1 1   12   23   26 o  170.536   9.9973  338.080   38.912  338.080   38.912   0.0000   0.0000  170.536   9.9973  ?   ?  0.000000 9.997313 
1 1 1   12   23   27 o   61.524   8.9874   44.683   12.302   44.683   12.302   0.0000   0.0000   61.524   8.9874  ?   ?  0.000000 8.987438 
1 1 1   12   23   28 o   21.181   7.5746   4.4002   4.6553   4.4002   4.6553   0.0000   0.0000   21.181   7.5746  ?   ?  0.000000 7.574561 
1 1 1   12   23   29 o  256.393   8.0401  760.768   47.199  598.619   63.276  964.141   70.865  225.945   12.262  287.601   10.767 -61.65630 16.31859 
1 1 1   12   23   31 o   48.426   9.1869   28.115   9.8257   28.115   9.8257   0.0000   0.0000   48.426   9.1869  ?   ?  0.000000 9.186941 
1 1 1   12   24    0 o  222.175   11.628  570.506   59.019  570.506   59.019   0.0000   0.0000  222.175   11.628  ?   ?  0.000000 11.62813 
1 1 1   12   24    1 o  318.969   9.1527  1171.03   66.857  1171.03   66.857   0.0000   0.0000  318.969   9.1527  ?   ?  0.000000 9.152711 
1 1 1   12   24    2 o   90.501   7.1305   94.645   14.674   94.645   14.674   0.0000   0.0000   90.501   7.1305  ?   ?  0.000000 7.130475 
1 1 1   12   24    3 o  222.144   7.6212  567.537   38.754  567.537   38.754   0.0000   0.0000  222.144   7.6212  ?   ?  0.000000 7.621196 
1 1 1   12   24    4 o  244.557   7.8655  687.818   44.039  687.818   44.039   0.0000   0.0000  244.557   7.8655  ?   ?  0.000000 7.865541 
1 1 1   12   24    5 o  338.808   13.097  1326.07  101.534  1326.07  101.534   0.0000   0.0000  338.808   13.097  ?   ?  0.000000 13.09712 
1 1 1   12   24    6 o  437.407   15.802  2216.30  158.188  2216.30  158.188   0.0000   0.0000  437.407   15.802  ?   ?  0.000000 15.80165 
1 1 1   12   24    7 o   72.983   8.9268   62.144   14.625   62.144   14.625   0.0000   0.0000   72.983   8.9268  ?   ?  0.000000 8.926780 
1 1 1   12   24    8 o  218.469   7.7741  549.059   38.873  549.059   38.873   0.0000   0.0000  218.469   7.7741  ?   ?  0.000000 7.774060 
1 1 1   12   24    9 o  403.552   10.949  1877.06  101.196  1877.06  101.196   0.0000   0.0000  403.552   10.949  ?   ?  0.000000 10.94879 
1 1 1   12   24   10 o  441.395   11.695  2247.56  118.237  2247.56  118.237   0.0000   0.0000  441.395   11.695  ?   ?  0.000000 11.69527 
1 1 1   12   24   11 o  431.591   16.509  2163.77  163.037  2163.77  163.037   0.0000   0.0000  431.591   16.509  ?   ?  0.000000 16.50877 
1 1 1   12   24   12 o  262.416   12.385  796.675   74.294  796.675   74.294   0.0000   0.0000  262.416   12.385  ?   ?  0.000000 12.38477 
1 1 1   12   24   13 o  152.486   10.616  269.271   36.880  269.271   36.880   0.0000   0.0000  152.486   10.616  ?   ?  0.000000 10.61644 
1 1 1   12   24   14 o  233.916   8.0405  630.024   43.052  630.024   43.052   0.0000   0.0000  233.916   8.0405  ?   ?  0.000000 8.040513 
1 1 1   12   24   15 o   79.625   6.6114   73.347   11.959   73.347   11.959   0.0000   0.0000   79.625   6.6114  ?   ?  0.000000 6.611366 
1 1 1   12   24   16 o  301.618   8.8644  1048.50   61.226  1048.50   61.226   0.0000   0.0000  301.618   8.8644  ?   ?  0.000000 8.864417 
1 1 1   12   24   17 o  248.249   8.2147  710.157   46.685  710.157   46.685   0.0000   0.0000  248.249   8.2147  ?   ?  0.000000 8.214652 
1 1 1   12   24   18 o  302.122   9.1251  1052.99   63.128  1052.99   63.128   0.0000   0.0000  302.122   9.1251  ?   ?  0.000000 9.125092 
1 1 1   12   24   19 o  365.028   10.203  1539.76   85.292  1539.76   85.292   0.0000   0.0000  365.028   10.203  ?   ?  0.000000 10.20254 
1 1 1   12   24   20 o  422.004   15.639  2082.39  151.037  2082.39  151.037   0.0000   0.0000  422.004   15.639  ?   ?  0.000000 15.63940 
1 1 1   12   24   21 o  384.985   14.621  1731.74  128.804  1731.74  128.804   0.0000   0.0000  384.985   14.621  ?   ?  0.000000 14.62097 
1 1 1   12   24   22 o  161.817   9.4067  303.534   34.744  303.534   34.744   0.0000   0.0000  161.817   9.4067  ?   ?  0.000000 9.406683 
1 1 1   12   24   24 o   46.869   6.8909   25.837   7.1831   25.837   7.1831   0.0000   0.0000   46.869   6.8909  ?   ?  0.000000 6.890894 
1 1 1   12   24   25 o  152.751   9.9550  271.511   34.670  271.511   34.670   0.0000   0.0000  152.751   9.9550  ?   ?  0.000000 9.955025 
1 1 1   12   24   26 o  150.504   9.7515  263.596   33.464  263.596   33.464   0.0000   0.0000  150.504   9.7515  ?   ?  0.000000 9.751529 
1 1 1   12   24   27 o   92.649   6.1932   99.301   13.079   99.301   13.079   0.0000   0.0000   92.649   6.1932  ?   ?  0.000000 6.193244 
1 1 1   12   24   28 o  195.699   10.204  446.379   45.618  446.379   45.618   0.0000   0.0000  195.699   10.204  ?   ?  0.000000 10.20366 
1 1 1   12   24   29 f   74.597   8.8720   65.411   14.875   65.411   14.875   0.0000   0.0000   74.597   8.8720  ?   ?  0.000000 8.871956 
1 1 1   12   25    0 o  355.718   9.9687  1458.90   81.211  1458.90   81.211   0.0000   0.0000  355.718   9.9687  ?   ?  0.000000 9.968681 
1 1 1   12   25    1 o  231.157   7.7563  614.973   41.044  614.973   41.044   0.0000   0.0000  231.157   7.7563  ?   ?  0.000000 7.756306 
1 1 1   12   25    2 o  186.076   7.2306  398.463   30.785  398.463   30.785   0.0000   0.0000  186.076   7.2306  ?   ?  0.000000 7.230576 
1 1 1   12   25    3 o  255.000   8.1856  748.444   47.789  748.444   47.789   0.0000   0.0000  255.000   8.1856  ?   ?  0.000000 8.185590 
1 1 1   12   25    4 o  300.237   8.7605  1037.79   60.232  1037.79   60.232   0.0000   0.0000  300.237   8.7605  ?   ?  0.000000 8.760462 
1 1 1   12   25    5 o  190.630   7.4457  418.239   32.476  418.239   32.476   0.0000   0.0000  190.630   7.4457  ?   ?  0.000000 7.445714 
1 1 1   12   25    6 o  280.597   11.699  909.782   75.088  909.782   75.088   0.0000   0.0000  280.597   11.699  ?   ?  0.000000 11.69882 
1 1 1   12   25    7 o  523.248   18.368  3192.01  219.984  3192.01  219.984   0.0000   0.0000  523.248   18.368  ?   ?  0.000000 18.36785 
1 1 1   12   25    8 o  430.256   11.328  2136.50  111.637  2136.50  111.637   0.0000   0.0000  430.256   11.328  ?   ?  0.000000 11.32820 
1 1 1   12   25    9 o  354.027   10.165  1445.16   82.411  1445.16   82.411   0.0000   0.0000  354.027   10.165  ?   ?  0.000000 10.16479 
1 1 1   12   25   10 o  334.367   9.6238  1288.64   73.691  1288.64   73.691   0.0000   0.0000  334.367   9.6238  ?   ?  0.000000 9.623768 
1 1 1   12   25   11 o  159.619   7.2934  293.472   26.617  293.472   26.617   0.0000   0.0000  159.619   7.2934  ?   ?  0.000000 7.293384 
1 1 1   12   25   12 o  187.476   11.075  407.000   47.385  407.000   47.385   0.0000   0.0000  187.476   11.075  ?   ?  0.000000 11.07484 
1 1 1   12   25   13 f  205.835   11.361  490.752   53.403  490.752   53.403   0.0000   0.0000  205.835   11.361  ?   ?  0.000000 11.36148 
1 1 1   12   25   14 o  140.299   10.647  228.474   33.987  228.474   33.987   0.0000   0.0000  140.299   10.647  ?   ?  0.000000 10.64670 
1 1 1   12   25   15 o  119.745   6.9019  165.406   18.866  165.406   18.866   0.0000   0.0000  119.745   6.9019  ?   ?  0.000000 6.901905 
1 1 1   12   25   16 o  189.224   7.3375  412.526   31.769  412.526   31.769   0.0000   0.0000  189.224   7.3375  ?   ?  0.000000 7.337511 
1 1 1   12   25   17 o  203.894   7.5144  479.094   35.064  479.094   35.064   0.0000   0.0000  203.894   7.5144  ?   ?  0.000000 7.514410 
1 1 1   12   25   18 o  134.128   6.7538  207.446   20.700  207.446   20.700   0.0000   0.0000  134.128   6.7538  ?   ?  0.000000 6.753757 
1 1 1   12   25   19 f  132.549   6.6397  202.620   20.111  202.620   20.111   0.0000   0.0000  132.549   6.6397  ?   ?  0.000000 6.639674 
1 1 1   12   25   20 o  273.583   8.4403  864.185   52.872  864.185   52.872   0.0000   0.0000  273.583   8.4403  ?   ?  0.000000 8.440275 
1 1 1   12   25   21 o   31.976   9.1706   12.085   7.0709   12.085   7.0709   0.0000   0.0000   31.976   9.1706  ?   ?  0.000000 9.170630 
1 1 1   12   25   23 f  127.993   6.5843  189.155   19.255  189.155   19.255   0.0000   0.0000  127.993   6.5843  ?   ?  0.000000 6.584327 
1 1 1   12   25   24 o  185.492   7.1485  397.291   30.341  397.291   30.341   0.0000   0.0000  185.492   7.1485  ?   ?  0.000000 7.148479 
1 1 1   12   25   25 o  164.441   6.7776  312.192   25.495  312.192   25.495   0.0000   0.0000  164.441   6.7776  ?   ?  0.000000 6.777623 
1 1 1   12   25   26 o  113.727   6.3003  149.464   16.362  149.464   16.362   0.0000   0.0000  113.727   6.3003  ?   ?  0.000000 6.300313 
1 1 1   12   25   27 o   85.075   9.0298   84.816   17.342   84.816   17.342   0.0000   0.0000   85.075   9.0298  ?   ?  0.000000 9.029771 
1 1 1   12   25   28 o  130.497   9.4682  198.881   28.132  198.881   28.132   0.0000   0.0000  130.497   9.4682  ?   ?  0.000000 9.468217 
1 1 1   12   25   29 o  124.687   8.9567  181.459   25.431  181.459   25.431   0.0000   0.0000  124.687   8.9567  ?   ?  0.000000 8.956697 
1 1 1   12   26    0 o  105.128   11.084  129.025   26.312  129.025   26.312   0.0000   0.0000  105.128   11.084  ?   ?  0.000000 11.08439 
1 1 1   12   26    1 o  131.270   6.6968  198.558   20.086  198.558   20.086   0.0000   0.0000  131.270   6.6968  ?   ?  0.000000 6.696776 
1 1 1   12   26    2 o  110.099   6.8327  139.854   17.160  139.854   17.160   0.0000   0.0000  110.099   6.8327  ?   ?  0.000000 6.832717 
1 1 1   12   26    3 o  228.342   7.7244  600.372   40.376  600.372   40.376   0.0000   0.0000  228.342   7.7244  ?   ?  0.000000 7.724424 
1 1 1   12   26    4 o  109.002   6.7496  137.059   16.783  137.059   16.783   0.0000   0.0000  109.002   6.7496  ?   ?  0.000000 6.749568 
1 1 1   12   26    5 o  296.866   9.1351  1015.89   62.095  1015.89   62.095   0.0000   0.0000  296.866   9.1351  ?   ?  0.000000 9.135092 
1 1 1   12   26    6 o  299.147   9.1020  1031.51   62.347  1031.51   62.347   0.0000   0.0000  299.147   9.1020  ?   ?  0.000000 9.102000 
1 1 1   12   26    7 o   46.352   12.738   25.629   13.951   25.629   13.951   0.0000   0.0000   46.352   12.738  ?   ?  0.000000 12.73764 
1 1 1   12   26    8 o  255.949   11.118  757.705   65.077  757.705   65.077   0.0000   0.0000  255.949   11.118  ?   ?  0.000000 11.11755 
1 1 1   12   26    9 o  418.339   11.284  2022.68  108.121  2022.68  108.121   0.0000   0.0000  418.339   11.284  ?   ?  0.000000 11.28443 
1 1 1   12   26   10 o  298.804   9.1722  1029.65   62.755  1029.65   62.755   0.0000   0.0000  298.804   9.1722  ?   ?  0.000000 9.172237 
1 1 1   12   26   11 f  128.533   7.1218  190.552   20.903  190.552   20.903   0.0000   0.0000  128.533   7.1218  ?   ?  0.000000 7.121773 
1 1 1   12   26   12 o  126.258   7.0122  183.874   20.216  183.874   20.216   0.0000   0.0000  126.258   7.0122  ?   ?  0.000000 7.012221 
1 1 1   12   26   13 o  364.410   14.925  1547.83  124.419  1547.83  124.419   0.0000   0.0000  364.410   14.925  ?   ?  0.000000 14.92510 
1 1 1   12   26   14 o   92.765   10.656  100.706   22.250  100.706   22.250   0.0000   0.0000   92.765   10.656  ?   ?  0.000000 10.65582 
1 1 1   12   26   15 o  167.978   7.3281  325.332   28.151  325.332   28.151   0.0000   0.0000  167.978   7.3281  ?   ?  0.000000 7.328141 
1 1 1   12   26   16 o  319.001   9.7444  1176.14   71.177  1176.14   71.177   0.0000   0.0000  319.001   9.7444  ?   ?  0.000000 9.744431 
1 1 1   12   26   17 o  156.045   6.8638  280.741   24.494  280.741   24.494   0.0000   0.0000  156.045   6.8638  ?   ?  0.000000 6.863848 
1 1 1   12   26   18 o  126.526   6.6467  184.728   19.211  184.728   19.211   0.0000   0.0000  126.526   6.6467  ?   ?  0.000000 6.646684 
1 1 1   12   26   19 o  303.532   8.9989  1065.11   62.548  1065.11   62.548   0.0000   0.0000  303.532   8.9989  ?   ?  0.000000 8.998931 
1 1 1   12   26   20 o  253.685   11.009  748.179   63.872  748.179   63.872   0.0000   0.0000  253.685   11.009  ?   ?  0.000000 11.00919 
1 1 1   12   26   22 o  141.276   8.7636  231.641   28.243  231.641   28.243   0.0000   0.0000  141.276   8.7636  ?   ?  0.000000 8.763602 
1 1 1   12   26   23 o  177.203   7.1144  362.693   28.842  362.693   28.842   0.0000   0.0000  177.203   7.1144  ?   ?  0.000000 7.114439 
1 1 1   12   26   24 o   19.323   6.9235   3.6395   3.8915   3.6395   3.8915   0.0000   0.0000   19.323   6.9235  ?   ?  0.000000 6.923537 
1 1 1   12   26   25 o   73.931   6.1720   63.402   10.365   63.402   10.365   0.0000   0.0000   73.931   6.1720  ?   ?  0.000000 6.172004 
1 1 1   12   26   26 o  113.954   6.2643  150.136   16.301  150.136   16.301   0.0000   0.0000  113.954   6.2643  ?   ?  0.000000 6.264255 
1 1 1   12   26   27 o  175.526   10.307  360.257   41.291  360.257   41.291   0.0000   0.0000  175.526   10.307  ?   ?  0.000000 10.30689 
1 1 1   12   26   28 o  137.225   9.5854  220.224   29.964  220.224   29.964   0.0000   0.0000  137.225   9.5854  ?   ?  0.000000 9.585376 
1 1 1   12   26   29 o   74.274   8.4006   64.880   14.053   64.880   14.053   0.0000   0.0000   74.274   8.4006  ?   ?  0.000000 8.400613 
1 1 1   12   26   30 o   20.536   8.0892   2.8177   5.5967   2.8177   5.5967   0.0000   0.0000   20.536   8.0892  ?   ?  0.000000 8.089216 
1 1 1   12   27    0 o  112.633   11.444  148.288   29.139  148.288   29.139   0.0000   0.0000  112.633   11.444  ?   ?  0.000000 11.44390 
1 1 1   12   27    1 o  210.749   11.686  515.636   56.240  515.636   56.240   0.0000   0.0000  210.749   11.686  ?   ?  0.000000 11.68646 
1 1 1   12   27    2 o  235.594   7.9525  639.757   42.889  639.757   42.889   0.0000   0.0000  235.594   7.9525  ?   ?  0.000000 7.952521 
1 1 1   12   27    3 o  209.003   7.4811  503.272   35.786  503.272   35.786   0.0000   0.0000  209.003   7.4811  ?   ?  0.000000 7.481122 
1 1 1   12   27    4 o  412.622   16.241  1989.69  153.327  1989.69  153.327   0.0000   0.0000  412.622   16.241  ?   ?  0.000000 16.24112 
1 1 1   12   27    5 o   84.358   7.9559   82.638   15.204   82.638   15.204   0.0000   0.0000   84.358   7.9559  ?   ?  0.000000 7.955950 
1 1 1   12   27    6 o   70.588   8.5213   58.216   13.510   58.216   13.510   0.0000   0.0000   70.588   8.5213  ?   ?  0.000000 8.521288 
1 1 1   12   27    7 o  141.314   7.4573  230.404   24.073  230.404   24.073   0.0000   0.0000  141.314   7.4573  ?   ?  0.000000 7.457346 
1 1 1   12   27    8 o  353.255   13.526  1450.67  109.330  1450.67  109.330   0.0000   0.0000  353.255   13.526  ?   ?  0.000000 13.52557 
1 1 1   12   27    9 f  118.851   9.1428  163.816   24.719  163.816   24.719   0.0000   0.0000  118.851   9.1428  ?   ?  0.000000 9.142777 
1 1 1   12   27   10 o  342.460   9.8473  1354.83   77.228  1354.83   77.228   0.0000   0.0000  342.460   9.8473  ?   ?  0.000000 9.847308 
1 1 1   12   27   11 o  169.738   7.2984  332.147   28.333  332.147   28.333   0.0000   0.0000  169.738   7.2984  ?   ?  0.000000 7.298399 
1 1 1   12   27   12 o  151.635   6.9784  265.089   24.193  265.089   24.193   0.0000   0.0000  151.635   6.9784  ?   ?  0.000000 6.978380 
1 1 1   12   27   13 o  100.212   6.8621  116.073   15.669  116.073   15.669   0.0000   0.0000  100.212   6.8621  ?   ?  0.000000 6.862061 
1 1 1   12   27   14 o  118.691   10.630  164.240   28.617  164.240   28.617   0.0000   0.0000  118.691   10.630  ?   ?  0.000000 10.62990 
1 1 1   12   27   15 o  289.633   13.215  978.106   87.509  978.106   87.509   0.0000   0.0000  289.633   13.215  ?   ?  0.000000 13.21456 
1 1 1   12   27   16 o  199.805   7.4790  460.600   34.197  460.600   34.197   0.0000   0.0000  199.805   7.4790  ?   ?  0.000000 7.479033 
1 1 1   12   27   17 o   96.104   9.1295  107.661   19.872  107.661   19.872   0.0000   0.0000   96.104   9.1295  ?   ?  0.000000 9.129514 
1 1 1   12   27   18 o   80.066   6.2881   74.229   11.449   74.229   11.449   0.0000   0.0000   80.066   6.2881  ?   ?  0.000000 6.288083 
1 1 1   12   27   19 o  189.564   7.3211  414.912   31.755  414.912   31.755   0.0000   0.0000  189.564   7.3211  ?   ?  0.000000 7.321125 
1 1 1   12   27   21 o  192.323   7.1992  427.207   31.684  427.207   31.684   0.0000   0.0000  192.323   7.1992  ?   ?  0.000000 7.199178 
1 1 1   12   27   22 o   91.540   8.1761   97.610   16.977   97.610   16.977   0.0000   0.0000   91.540   8.1761  ?   ?  0.000000 8.176105 
1 1 1   12   27   23 o   31.678   7.5672   12.052   5.4198   12.052   5.4198   0.0000   0.0000   31.678   7.5672  ?   ?  0.000000 7.567236 
1 1 1   12   27   25 o   47.944   8.4261   27.390   8.9232   27.390   8.9232   0.0000   0.0000   47.944   8.4261  ?   ?  0.000000 8.426097 
1 1 1   12   27   26 f  162.435   6.8558  305.297   25.472  305.297   25.472   0.0000   0.0000  162.435   6.8558  ?   ?  0.000000 6.855762 
1 1 1   12   27   27 o   65.297   10.591   51.030   15.311   51.030   15.311   0.0000   0.0000   65.297   10.591  ?   ?  0.000000 10.59069 
1 1 1   12   27   28 o  134.291   8.5677  210.574   26.238  210.574   26.238   0.0000   0.0000  134.291   8.5677  ?   ?  0.000000 8.567662 
1 1 1   12   28    0 o   74.993   7.0611   65.307   11.996   65.307   11.996   0.0000   0.0000   74.993   7.0611  ?   ?  0.000000 7.061142 
1 1 1   12   28    1 o  137.526   10.930  220.312   34.175  220.312   34.175   0.0000   0.0000  137.526   10.930  ?   ?  0.000000 10.92960 
1 1 1   12   28    2 o  180.594   11.235  379.147   46.281  379.147   46.281   0.0000   0.0000  180.594   11.235  ?   ?  0.000000 11.23461 
1 1 1   12   28    3 o  451.845   12.043  2369.47  124.630  2369.47  124.630   0.0000   0.0000  451.845   12.043  ?   ?  0.000000 12.04266 
1 1 1   12   28    4 o  113.596   7.4337  149.195   19.252  149.195   19.252   0.0000   0.0000  113.596   7.4337  ?   ?  0.000000 7.433743 
1 1 1   12   28    5 o   59.656   9.7027   42.133   12.814   42.133   12.814   0.0000   0.0000   59.656   9.7027  ?   ?  0.000000 9.702679 
1 1 1   12   28    6 o   50.070   10.598   30.075   11.785   30.075   11.785   0.0000   0.0000   50.070   10.598  ?   ?  0.000000 10.59805 
1 1 1   12   28    7 o  253.400   8.3301  740.908   48.324  740.908   48.324   0.0000   0.0000  253.400   8.3301  ?   ?  0.000000 8.330112 
1 1 1   12   28    8 o  264.435   8.3153  806.800   50.345  806.800   50.345   0.0000   0.0000  264.435   8.3153  ?   ?  0.000000 8.315252 
1 1 1   12   28    9 o  255.115   11.057  754.913   64.514  754.913   64.514   0.0000   0.0000  255.115   11.057  ?   ?  0.000000 11.05735 
1 1 1   12   28   10 o   96.483   9.5032  108.527   20.747  108.527   20.747   0.0000   0.0000   96.483   9.5032  ?   ?  0.000000 9.503242 
1 1 1   12   28   11 o  157.303   7.1075  285.432   25.564  285.432   25.564   0.0000   0.0000  157.303   7.1075  ?   ?  0.000000 7.107474 
1 1 1   12   28   12 o  180.443   7.2865  375.585   30.079  375.585   30.079   0.0000   0.0000  180.443   7.2865  ?   ?  0.000000 7.286533 
1 1 1   12   28   13 o   75.731   7.3632   66.685   12.622   66.685   12.622   0.0000   0.0000   75.731   7.3632  ?   ?  0.000000 7.363165 
1 1 1   12   28   14 o  136.990   6.9779  216.684   21.841  216.684   21.841   0.0000   0.0000  136.990   6.9779  ?   ?  0.000000 6.977897 
1 1 1   12   28   15 o   58.977   12.473   41.984   16.336   41.984   16.336   0.0000   0.0000   58.977   12.473  ?   ?  0.000000 12.47319 
1 1 1   12   28   17 o  111.670   6.9652  144.266   17.742  144.266   17.742   0.0000   0.0000  111.670   6.9652  ?   ?  0.000000 6.965198 
1 1 1   12   28   18 o  151.497   6.7863  265.024   23.509  265.024   23.509   0.0000   0.0000  151.497   6.7863  ?   ?  0.000000 6.786275 
1 1 1   12   28   20 o   40.790   7.4280   19.794   6.6900   19.794   6.6900   0.0000   0.0000   40.790   7.4280  ?   ?  0.000000 7.427966 
1 1 1   12   28   21 o   92.322   6.4219   98.700   13.507   98.700   13.507   0.0000   0.0000   92.322   6.4219  ?   ?  0.000000 6.421912 
1 1 1   12   28   22 o  179.639   9.2712  375.295   38.051  375.295   38.051   0.0000   0.0000  179.639   9.2712  ?   ?  0.000000 9.271183 
1 1 1   12   28   23 o  155.856   8.8047  282.501   31.331  282.501   31.331   0.0000   0.0000  155.856   8.8047  ?   ?  0.000000 8.804709 
1 1 1   12   28   24 o   42.619   6.8302   21.489   6.4479   21.489   6.4479   0.0000   0.0000   42.619   6.8302  ?   ?  0.000000 6.830159 
1 1 1   12   28   25 o   48.730   8.1900   28.256   8.8250   28.256   8.8250   0.0000   0.0000   48.730   8.1900  ?   ?  0.000000 8.190035 
1 1 1   12   28   26 o   72.982   6.6999   62.062   11.084   62.062   11.084   0.0000   0.0000   72.982   6.6999  ?   ?  0.000000 6.699903 
1 1 1   12   28   28 o   48.638   6.5538   27.869   7.1216   27.869   7.1216   0.0000   0.0000   48.638   6.5538  ?   ?  0.000000 6.553763 
1 1 1   12   29    0 o  124.550   6.6495  179.107   18.917  179.107   18.917   0.0000   0.0000  124.550   6.6495  ?   ?  0.000000 6.649487 
1 1 1   12   29    1 o  360.221   9.7658  1502.38   80.570  1502.38   80.570   0.0000   0.0000  360.221   9.7658  ?   ?  0.000000 9.765782 
1 1 1   12   29    2 o  171.174   11.854  341.963   46.228  341.963   46.228   0.0000   0.0000  171.174   11.854  ?   ?  0.000000 11.85369 
1 1 1   12   29    3 o   56.385   17.245   37.679   24.362   37.679   24.362   0.0000   0.0000   56.385   17.245  ?   ?  0.000000 17.24492 
1 1 1   12   29    4 o  164.484   7.3176  312.279   27.523  312.279   27.523   0.0000   0.0000  164.484   7.3176  ?   ?  0.000000 7.317617 
1 1 1   12   29    5 o  347.944   10.078  1402.01   80.305  1402.01   80.305   0.0000   0.0000  347.944   10.078  ?   ?  0.000000 10.07835 
1 1 1   12   29    6 o  230.153   7.8303  611.338   41.254  611.338   41.254   0.0000   0.0000  230.153   7.8303  ?   ?  0.000000 7.830348 
1 1 1   12   29    7 o   37.852   11.265   16.833   10.498   16.833   10.498   0.0000   0.0000   37.852   11.265  ?   ?  0.000000 11.26513 
1 1 1   12   29    8 o   26.998   10.731   4.4399   9.9328   4.4399   9.9328   0.0000   0.0000   26.998   10.731  ?   ?  0.000000 10.73147 
1 1 1   12   29    9 o  165.357   7.3286  315.665   27.712  315.665   27.712   0.0000   0.0000  165.357   7.3286  ?   ?  0.000000 7.328575 
1 1 1   12   29   10 o  102.792   9.3903  123.172   21.884  123.172   21.884   0.0000   0.0000  102.792   9.3903  ?   ?  0.000000 9.390283 
1 1 1   12   29   11 o  249.180   10.912  721.781   62.180  721.781   62.180   0.0000   0.0000  249.180   10.912  ?   ?  0.000000 10.91169 
1 1 1   12   29   12 o  191.992   7.6346  425.791   33.535  425.791   33.535   0.0000   0.0000  191.992   7.6346  ?   ?  0.000000 7.634594 
1 1 1   12   29   13 o  322.263   9.5945  1203.46   70.802  1203.46   70.802   0.0000   0.0000  322.263   9.5945  ?   ?  0.000000 9.594499 
1 1 1   12   29   14 o  183.021   7.4957  387.049   31.383  387.049   31.383   0.0000   0.0000  183.021   7.4957  ?   ?  0.000000 7.495681 
1 1 1   12   29   15 f  315.578   9.3894  1154.45   67.852  1154.45   67.852   0.0000   0.0000  315.578   9.3894  ?   ?  0.000000 9.389388 
1 1 1   12   29   16 o   94.026   11.171  104.263   23.610  104.263   23.610   0.0000   0.0000   94.026   11.171  ?   ?  0.000000 11.17143 
1 1 1   12   29   17 o  153.966   11.080  277.322   38.846  277.322   38.846   0.0000   0.0000  153.966   11.080  ?   ?  0.000000 11.07979 
1 1 1   12   29   19 o   88.792   6.4299   91.346   12.999   91.346   12.999   0.0000   0.0000   88.792   6.4299  ?   ?  0.000000 6.429890 
1 1 1   12   29   20 o   59.671   6.7063   41.579   9.0151   41.579   9.0151   0.0000   0.0000   59.671   6.7063  ?   ?  0.000000 6.706280 
1 1 1   12   29   21 o  158.770   6.7894  291.448   24.654  291.448   24.654   0.0000   0.0000  158.770   6.7894  ?   ?  0.000000 6.789407 
1 1 1   12   29   22 o   80.181   6.4138   74.636   11.691   74.636   11.691   0.0000   0.0000   80.181   6.4138  ?   ?  0.000000 6.413775 
1 1 1   12   29   23 o   41.470   8.7559   20.704   8.0624   20.704   8.0624   0.0000   0.0000   41.470   8.7559  ?   ?  0.000000 8.755930 
1 1 1   12   29   24 o  144.490   6.8800  241.876   22.723  241.876   22.723   0.0000   0.0000  144.490   6.8800  ?   ?  0.000000 6.879990 
1 1 1   12   29   25 o  140.010   6.6488  227.140   21.279  227.140   21.279   0.0000   0.0000  140.010   6.6488  ?   ?  0.000000 6.648788 
1 1 1   12   29   26 o   30.559   8.5433   11.189   6.2167   11.189   6.2167   0.0000   0.0000   30.559   8.5433  ?   ?  0.000000 8.543314 
1 1 1   12   29   27 o  143.458   10.301  243.299   33.650  243.299   33.650   0.0000   0.0000  143.458   10.301  ?   ?  0.000000 10.30052 
1 1 1   12   29   28 o   56.553   10.310   38.857   12.874   38.857   12.874   0.0000   0.0000   56.553   10.310  ?   ?  0.000000 10.31038 
1 1 1   12   30    0 o  148.530   7.0999  254.996   24.105  254.996   24.105   0.0000   0.0000  148.530   7.0999  ?   ?  0.000000 7.099933 
1 1 1   12   30    1 o   99.551   7.9094  115.143   17.902  115.143   17.902   0.0000   0.0000   99.551   7.9094  ?   ?  0.000000 7.909420 
1 1 1   12   30    2 o  169.244   7.4311  331.052   28.761  331.052   28.761   0.0000   0.0000  169.244   7.4311  ?   ?  0.000000 7.431113 
1 1 1   12   30    3 o   61.529   16.420   46.293   23.591   46.293   23.591   0.0000   0.0000   61.529   16.420  ?   ?  0.000000 16.41993 
1 1 1   12   30    4 o   86.932   14.463   90.869   27.811   90.869   27.811   0.0000   0.0000   86.932   14.463  ?   ?  0.000000 14.46294 
1 1 1   12   30    5 o  170.668   7.3486  336.512   28.684  336.512   28.684   0.0000   0.0000  170.668   7.3486  ?   ?  0.000000 7.348559 
1 1 1   12   30    6 o  210.443   7.7061  511.692   37.114  511.692   37.114   0.0000   0.0000  210.443   7.7061  ?   ?  0.000000 7.706101 
1 1 1   12   30    7 o  171.408   7.4936  339.552   29.374  339.552   29.374   0.0000   0.0000  171.408   7.4936  ?   ?  0.000000 7.493562 
1 1 1   12   30    8 o  193.402   7.4788  432.114   33.096  432.114   33.096   0.0000   0.0000  193.402   7.4788  ?   ?  0.000000 7.478763 
1 1 1   12   30    9 o  347.214   9.9905  1398.96   79.438  1398.96   79.438   0.0000   0.0000  347.214   9.9905  ?   ?  0.000000 9.990479 
1 1 1   12   30   10 o  201.879   7.6359  471.014   35.275  471.014   35.275   0.0000   0.0000  201.879   7.6359  ?   ?  0.000000 7.635946 
1 1 1   12   30   11 f  189.722   9.8146  418.468   42.541  418.468   42.541   0.0000   0.0000  189.722   9.8146  ?   ?  0.000000 9.814610 
1 1 1   12   30   12 o  246.813   10.912  709.897   61.591  709.897   61.591   0.0000   0.0000  246.813   10.912  ?   ?  0.000000 10.91247 
1 1 1   12   30   13 o   63.804   8.8711   48.003   12.625   48.003   12.625   0.0000   0.0000   63.804   8.8711  ?   ?  0.000000 8.871107 
1 1 1   12   30   14 o  234.860   8.1520  638.498   43.824  638.498   43.824   0.0000   0.0000  234.860   8.1520  ?   ?  0.000000 8.151953 
1 1 1   12   30   15 o  137.281   7.0726  218.037   22.183  218.037   22.183   0.0000   0.0000  137.281   7.0726  ?   ?  0.000000 7.072588 
1 1 1   12   30   16 o  122.732   6.9759  174.373   19.546  174.373   19.546   0.0000   0.0000  122.732   6.9759  ?   ?  0.000000 6.975916 
1 1 1   12   30   18 o   86.813   11.079   89.273   21.547   89.273   21.547   0.0000   0.0000   86.813   11.079  ?   ?  0.000000 11.07912 
1 1 1   12   30   19 f   38.147   9.3619   17.568   8.1249   17.568   8.1249   0.0000   0.0000   38.147   9.3619  ?   ?  0.000000 9.361906 
1 1 1   12   30   20 o   31.853   7.8982   12.207   5.7387   12.207   5.7387   0.0000   0.0000   31.853   7.8982  ?   ?  0.000000 7.898227 
1 1 1   12   30   21 o   52.100   6.7596   31.867   7.8833   31.867   7.8833   0.0000   0.0000   52.100   6.7596  ?   ?  0.000000 6.759625 
1 1 1   12   30   22 o  132.143   6.5713  202.212   19.844  202.212   19.844   0.0000   0.0000  132.143   6.5713  ?   ?  0.000000 6.571337 
1 1 1   12   30   23 o  109.582   8.3931  140.281   20.924  140.281   20.924   0.0000   0.0000  109.582   8.3931  ?   ?  0.000000 8.393106 
1 1 1   12   30   24 o  104.393   6.5732  126.547   15.651  126.547   15.651   0.0000   0.0000  104.393   6.5732  ?   ?  0.000000 6.573168 
1 1 1   12   30   25 o   45.997   7.8714   25.266   8.0018   25.266   8.0018   0.0000   0.0000   45.997   7.8714  ?   ?  0.000000 7.871381 
1 1 1   12   30   26 o   97.093   8.1460  110.701   17.964  110.701   17.964   0.0000   0.0000   97.093   8.1460  ?   ?  0.000000 8.146030 
1 1 1   12   30   27 o   39.527   11.658   19.020   11.285   19.020   11.285   0.0000   0.0000   39.527   11.658  ?   ?  0.000000 11.65845 
1 1 1   12   30   28 o   33.381   7.7788   13.555   5.8420   13.555   5.8420   0.0000   0.0000   33.381   7.7788  ?   ?  0.000000 7.778825 
1 1 1   12   30   29 o   18.380   7.3915   1.9188   4.7682   1.9188   4.7682   0.0000   0.0000   18.380   7.3915  ?   ?  0.000000 7.391479 
1 1 1   12   31    0 o   27.990   11.850   0.8362   13.137   0.8362   13.137   0.0000   0.0000   27.990   11.850  ?   ?  0.000000 11.85035 
1 1 1   12   31    1 o  118.608   7.5114  163.157   20.319  163.157   20.319   0.0000   0.0000  118.608   7.5114  ?   ?  0.000000 7.511444 
1 1 1   12   31    2 o  162.684   7.4318  306.277   27.643  306.277   27.643   0.0000   0.0000  162.684   7.4318  ?   ?  0.000000 7.431767 
1 1 1   12   31    3 o  286.498   9.0170  952.062   59.149  952.062   59.149   0.0000   0.0000  286.498   9.0170  ?   ?  0.000000 9.017038 
1 1 1   12   31    4 o   63.294   17.256   49.316   25.721   49.316   25.721   0.0000   0.0000   63.294   17.256  ?   ?  0.000000 17.25623 
1 1 1   12   31    5 o   88.436   13.922   93.989   27.292   93.989   27.292   0.0000   0.0000   88.436   13.922  ?   ?  0.000000 13.92170 
1 1 1   12   31    6 o  198.147   7.6275  454.173   34.582  454.173   34.582   0.0000   0.0000  198.147   7.6275  ?   ?  0.000000 7.627470 
1 1 1   12   31    7 o  198.130   7.7792  454.274   35.265  454.274   35.265   0.0000   0.0000  198.130   7.7792  ?   ?  0.000000 7.779231 
1 1 1   12   31    8 o  164.657   7.3710  313.640   27.753  313.640   27.753   0.0000   0.0000  164.657   7.3710  ?   ?  0.000000 7.371046 
1 1 1   12   31    9 o  107.393   7.4939  133.834   18.334  133.834   18.334   0.0000   0.0000  107.393   7.4939  ?   ?  0.000000 7.493865 
1 1 1   12   31   10 o  124.885   7.2853  180.667   20.767  180.667   20.767   0.0000   0.0000  124.885   7.2853  ?   ?  0.000000 7.285306 
1 1 1   12   31   11 o  258.146   8.5099  772.355   50.291  772.355   50.291   0.0000   0.0000  258.146   8.5099  ?   ?  0.000000 8.509895 
1 1 1   12   31   12 o  218.949   10.328  558.967   51.695  558.967   51.695   0.0000   0.0000  218.949   10.328  ?   ?  0.000000 10.32839 
1 1 1   12   31   13 o  307.312   12.413  1108.32   87.268  1108.32   87.268   0.0000   0.0000  307.312   12.413  ?   ?  0.000000 12.41281 
1 1 1   12   31   14 o   79.593   7.8942   73.980   14.214   73.980   14.214   0.0000   0.0000   79.593   7.8942  ?   ?  0.000000 7.894182 
1 1 1   12   31   15 o  196.657   7.6957  447.911   34.627  447.911   34.627   0.0000   0.0000  196.657   7.6957  ?   ?  0.000000 7.695670 
1 1 1   12   31   17 o   52.387   13.264   33.568   15.943   33.568   15.943   0.0000   0.0000   52.387   13.264  ?   ?  0.000000 13.26415 
1 1 1   12   31   18 o   89.527   11.329   95.218   22.731   95.218   22.731   0.0000   0.0000   89.527   11.329  ?   ?  0.000000 11.32884 
1 1 1   12   31   19 o  114.155   6.8234  151.113   17.775  151.113   17.775   0.0000   0.0000  114.155   6.8234  ?   ?  0.000000 6.823393 
1 1 1   12   31   20 f  114.963   6.4269  153.124   16.870  153.124   16.870   0.0000   0.0000  114.963   6.4269  ?   ?  0.000000 6.426923 
1 1 1   12   31   21 o  166.393   6.9448  320.877   26.433  320.877   26.433   0.0000   0.0000  166.393   6.9448  ?   ?  0.000000 6.944829 
1 1 1   12   31   22 o   93.288   6.9998  101.316   14.861  101.316   14.861   0.0000   0.0000   93.288   6.9998  ?   ?  0.000000 6.999833 
1 1 1   12   31   23 o  101.528   8.3318  120.819   19.222  120.819   19.222   0.0000   0.0000  101.528   8.3318  ?   ?  0.000000 8.331843 
1 1 1   12   31   24 o   78.382   8.3760   72.451   14.817   72.451   14.817   0.0000   0.0000   78.382   8.3760  ?   ?  0.000000 8.375984 
1 1 1   12   31   25 f   29.566   8.8146   10.386   6.4232   10.386   6.4232   0.0000   0.0000   29.566   8.8146  ?   ?  0.000000 8.814648 
1 1 1   12   31   26 o   45.023   8.0268   24.399   7.9809   24.399   7.9809   0.0000   0.0000   45.023   8.0268  ?   ?  0.000000 8.026813 
1 1 1   12   32    0 o  100.055   10.020  117.754   22.675  117.754   22.675   0.0000   0.0000  100.055   10.020  ?   ?  0.000000 10.02025 
1 1 1   12   32    1 o  201.523   10.204  474.484   46.985  474.484   46.985   0.0000   0.0000  201.523   10.204  ?   ?  0.000000 10.20362 
1 1 1   12   32    2 o  175.358   7.6584  356.414   30.712  356.414   30.712   0.0000   0.0000  175.358   7.6584  ?   ?  0.000000 7.658397 
1 1 1   12   32    3 o   31.557   11.890   8.6864   11.715   8.6864   11.715   0.0000   0.0000   31.557   11.890  ?   ?  0.000000 11.89047 
1 1 1   12   32    4 o  163.257   7.5393  308.834   28.140  308.834   28.140   0.0000   0.0000  163.257   7.5393  ?   ?  0.000000 7.539346 
1 1 1   12   32    5 o   77.553   15.204   73.623   26.064   73.623   26.064   0.0000   0.0000   77.553   15.204  ?   ?  0.000000 15.20401 
1 1 1   12   32    6 o  137.512   11.859  222.943   37.019  222.943   37.019   0.0000   0.0000  137.512   11.859  ?   ?  0.000000 11.85871 
1 1 1   12   32    7 o   66.180   9.4728   51.876   13.962   51.876   13.962   0.0000   0.0000   66.180   9.4728  ?   ?  0.000000 9.472772 
1 1 1   12   32    8 o  205.835   7.7361  490.769   36.439  490.769   36.439   0.0000   0.0000  205.835   7.7361  ?   ?  0.000000 7.736112 
1 1 1   12   32    9 o  183.359   7.6843  389.549   32.229  389.549   32.229   0.0000   0.0000  183.359   7.6843  ?   ?  0.000000 7.684341 
1 1 1   12   32   10 o   91.017   8.0256   96.630   16.574   96.630   16.574   0.0000   0.0000   91.017   8.0256  ?   ?  0.000000 8.025578 
1 1 1   12   32   11 o  140.036   7.2657  227.243   23.245  227.243   23.245   0.0000   0.0000  140.036   7.2657  ?   ?  0.000000 7.265712 
1 1 1   12   32   12 o  193.877   7.8266  435.745   34.714  435.745   34.714   0.0000   0.0000  193.877   7.8266  ?   ?  0.000000 7.826623 
1 1 1   12   32   13 o  211.551   10.185  522.725   49.251  522.725   49.251   0.0000   0.0000  211.551   10.185  ?   ?  0.000000 10.18532 
1 1 1   12   32   14 f  136.611   9.0983  217.753   28.331  217.753   28.331   0.0000   0.0000  136.611   9.0983  ?   ?  0.000000 9.098345 
1 1 1   12   32   16 o   15.637   7.3123  -6.3931   6.5184  -6.3931   6.5184   0.0000   0.0000   15.637   7.3123  ?   ?  0.000000 7.312280 
1 1 1   12   32   17 o   72.806   7.6202   62.055   12.530   62.055   12.530   0.0000   0.0000   72.806   7.6202  ?   ?  0.000000 7.620199 
1 1 1   12   32   18 o  109.369   11.404  141.963   28.174  141.963   28.174   0.0000   0.0000  109.369   11.404  ?   ?  0.000000 11.40433 
1 1 1   12   32   20 o  152.975   7.1383  271.699   24.964  271.699   24.964   0.0000   0.0000  152.975   7.1383  ?   ?  0.000000 7.138332 
1 1 1   12   32   21 o  136.869   6.8890  217.625   21.546  217.625   21.546   0.0000   0.0000  136.869   6.8890  ?   ?  0.000000 6.889027 
1 1 1   12   32   22 o  134.823   6.8363  211.344   21.060  211.344   21.060   0.0000   0.0000  134.823   6.8363  ?   ?  0.000000 6.836314 
1 1 1   12   32   23 o   53.297   8.0581   33.855   9.5384   33.855   9.5384   0.0000   0.0000   53.297   8.0581  ?   ?  0.000000 8.058118 
1 1 1   12   32   24 o   23.610   9.2561   4.0328   7.2977   4.0328   7.2977   0.0000   0.0000   23.610   9.2561  ?   ?  0.000000 9.256064 
1 1 1   12   32   25 o   75.048   7.1127   66.290   12.091   66.290   12.091   0.0000   0.0000   75.048   7.1127  ?   ?  0.000000 7.112720 
1 1 1   12   32   26 f   98.075   6.6766  112.779   14.922  112.779   14.922   0.0000   0.0000   98.075   6.6766  ?   ?  0.000000 6.676647 
1 1 1   12   32   27 o   18.232   8.1892  -3.0208   7.1307  -3.0208   7.1307   0.0000   0.0000   18.232   8.1892  ?   ?  0.000000 8.189187 
1 1 1   12   33    0 o   54.554   11.617   36.233   14.083   36.233   14.083   0.0000   0.0000   54.554   11.617  ?   ?  0.000000 11.61743 
1 1 1   12   33    1 o  204.542   10.312  490.105   48.198  490.105   48.198   0.0000   0.0000  204.542   10.312  ?   ?  0.000000 10.31227 
1 1 1   12   33    2 o  350.615   13.719  1459.08  110.060  1459.08  110.060   0.0000   0.0000  350.615   13.719  ?   ?  0.000000 13.71950 
1 1 1   12   33    3 o  160.868   7.4378  300.176   27.355  300.176   27.355   0.0000   0.0000  160.868   7.4378  ?   ?  0.000000 7.437836 
1 1 1   12   33    4 o   44.760   12.779   24.230   13.760   24.230   13.760   0.0000   0.0000   44.760   12.779  ?   ?  0.000000 12.77866 
1 1 1   12   33    5 o   72.212   8.7830   61.429   14.241   61.429   14.241   0.0000   0.0000   72.212   8.7830  ?   ?  0.000000 8.782951 
1 1 1   12   33    6 f   22.443   9.7909  -1.7152   9.4913  -1.7152   9.4913   0.0000   0.0000   22.443   9.7909  ?   ?  0.000000 9.790893 
1 1 1   12   33    7 o  229.669   12.849  623.690   67.381  623.690   67.381   0.0000   0.0000  229.669   12.849  ?   ?  0.000000 12.84898 
1 1 1   12   33    8 o   99.007   13.608  117.894   30.069  117.894   30.069   0.0000   0.0000   99.007   13.608  ?   ?  0.000000 13.60757 
1 1 1   12   33    9 o   86.664   8.2521   87.865   16.197   87.865   16.197   0.0000   0.0000   86.664   8.2521  ?   ?  0.000000 8.252113 
1 1 1   12   33   10 o  135.871   7.4856  214.303   23.226  214.303   23.226   0.0000   0.0000  135.871   7.4856  ?   ?  0.000000 7.485621 
1 1 1   12   33   11 o  147.915   7.5576  253.958   25.542  253.958   25.542   0.0000   0.0000  147.915   7.5576  ?   ?  0.000000 7.557624 
1 1 1   12   33   12 o   47.399   11.456   27.389   12.309   27.389   12.309   0.0000   0.0000   47.399   11.456  ?   ?  0.000000 11.45601 
1 1 1   12   33   13 f  153.339   9.3026  274.776   32.547  274.776   32.547   0.0000   0.0000  153.339   9.3026  ?   ?  0.000000 9.302631 
1 1 1   12   33   15 o  144.230   7.2455  241.499   23.880  241.499   23.880   0.0000   0.0000  144.230   7.2455  ?   ?  0.000000 7.245469 
1 1 1   12   33   16 o  148.512   7.2357  256.131   24.560  256.131   24.560   0.0000   0.0000  148.512   7.2357  ?   ?  0.000000 7.235668 
1 1 1   12   33   17 o   62.986   8.1393   46.844   11.478   46.844   11.478   0.0000   0.0000   62.986   8.1393  ?   ?  0.000000 8.139273 
1 1 1   12   33   18 o  110.174   7.0721  141.234   17.768  141.234   17.768   0.0000   0.0000  110.174   7.0721  ?   ?  0.000000 7.072083 
1 1 1   12   33   19 o  136.421   11.367  221.295   35.227  221.295   35.227   0.0000   0.0000  136.421   11.367  ?   ?  0.000000 11.36716 
1 1 1   12   33   20 o  150.626   12.164  271.601   41.644  271.601   41.644   0.0000   0.0000  150.626   12.164  ?   ?  0.000000 12.16360 
1 1 1   12   33   21 o   28.535   10.004   8.5983   8.0870   8.5983   8.0870   0.0000   0.0000   28.535   10.004  ?   ?  0.000000 10.00412 
1 1 1   12   33   22 o   31.552   9.4072   11.899   7.3157   11.899   7.3157   0.0000   0.0000   31.552   9.4072  ?   ?  0.000000 9.407199 
1 1 1   12   33   23 o   43.543   9.6414   23.270   9.3698   23.270   9.3698   0.0000   0.0000   43.543   9.6414  ?   ?  0.000000 9.641397 
1 1 1   12   33   24 o  105.281   8.6126  131.612   20.605  131.612   20.605   0.0000   0.0000  105.281   8.6126  ?   ?  0.000000 8.612553 
1 1 1   12   33   25 o   62.242   7.5506   46.160   10.554   46.160   10.554   0.0000   0.0000   62.242   7.5506  ?   ?  0.000000 7.550648 
1 1 1   12   33   26 o   37.232   9.8741   17.253   8.5645   17.253   8.5645   0.0000   0.0000   37.232   9.8741  ?   ?  0.000000 9.874148 
1 1 1   12   33   27 o   51.125   7.1533   31.359   8.1547   31.359   8.1547   0.0000   0.0000   51.125   7.1533  ?   ?  0.000000 7.153328 
1 1 1   12   33   28 o   61.358   10.962   47.457   14.853   47.457   14.853   0.0000   0.0000   61.358   10.962  ?   ?  0.000000 10.96215 
1 1 1   12   34    0 o   26.177   11.222  -0.2016   12.043  -0.2016   12.043   0.0000   0.0000   26.177   11.222  ?   ?  0.000000 11.22248 
1 1 1   12   34    1 o   45.746   12.470   25.572   13.433   25.572   13.433   0.0000   0.0000   45.746   12.470  ?   ?  0.000000 12.46998 
1 1 1   12   34    2 o   38.645   13.518   16.057   14.760   16.057   14.760   0.0000   0.0000   38.645   13.518  ?   ?  0.000000 13.51792 
1 1 1   12   34    3 o   76.737   11.844   70.863   20.166   70.863   20.166   0.0000   0.0000   76.737   11.844  ?   ?  0.000000 11.84422 
1 1 1   12   34    4 o   74.636   9.0566   65.790   15.179   65.790   15.179   0.0000   0.0000   74.636   9.0566  ?   ?  0.000000 9.056560 
1 1 1   12   34    5 o   75.377   9.1358   67.111   15.465   67.111   15.465   0.0000   0.0000   75.377   9.1358  ?   ?  0.000000 9.135828 
1 1 1   12   34    6 o  255.000   8.4467  756.609   49.309  756.609   49.309   0.0000   0.0000  255.000   8.4467  ?   ?  0.000000 8.446671 
1 1 1   12   34    7 o   75.147   8.7064   66.532   14.721   66.532   14.721   0.0000   0.0000   75.147   8.7064  ?   ?  0.000000 8.706424 
1 1 1   12   34    8 o  114.457   13.266  157.225   34.165  157.225   34.165   0.0000   0.0000  114.457   13.266  ?   ?  0.000000 13.26634 
1 1 1   12   34    9 o   29.548   11.123   7.6888   10.246   7.6888   10.246   0.0000   0.0000   29.548   11.123  ?   ?  0.000000 11.12281 
1 1 1   12   34   10 o  181.743   7.7104  383.813   32.051  383.813   32.051   0.0000   0.0000  181.743   7.7104  ?   ?  0.000000 7.710399 
1 1 1   12   34   11 o   62.863   10.012   47.297   13.945   47.297   13.945   0.0000   0.0000   62.863   10.012  ?   ?  0.000000 10.01186 
1 1 1   12   34   12 o  107.970   7.6582  135.924   18.832  135.924   18.832   0.0000   0.0000  107.970   7.6582  ?   ?  0.000000 7.658198 
1 1 1   12   34   14 o   30.696   11.731   7.9217   11.501   7.9217   11.501   0.0000   0.0000   30.696   11.731  ?   ?  0.000000 11.73116 
1 1 1   12   34   15 o   70.040   10.184   58.662   15.872   58.662   15.872   0.0000   0.0000   70.040   10.184  ?   ?  0.000000 10.18358 
1 1 1   12   34   16 o   88.403   7.5660   91.428   15.186   91.428   15.186   0.0000   0.0000   88.403   7.5660  ?   ?  0.000000 7.565982 
1 1 1   12   34   17 o   27.889   9.8120   8.1157   7.7839   8.1157   7.7839   0.0000   0.0000   27.889   9.8120  ?   ?  0.000000 9.811962 
1 1 1   12   34   18 o  136.729   7.1250  217.821   22.256  217.821   22.256   0.0000   0.0000  136.729   7.1250  ?   ?  0.000000 7.125041 
1 1 1   12   34   19 o  213.398   7.7433  531.847   37.818  531.847   37.818   0.0000   0.0000  213.398   7.7433  ?   ?  0.000000 7.743251 
1 1 1   12   34   20 o   92.243   13.361  104.864   27.432  104.864   27.432   0.0000   0.0000   92.243   13.361  ?   ?  0.000000 13.36097 
1 1 1   12   34   21 o   72.012   7.8788   61.428   12.795   61.428   12.795   0.0000   0.0000   72.012   7.8788  ?   ?  0.000000 7.878788 
1 1 1   12   34   22 f  164.842   7.3163  318.692   27.579  318.692   27.579   0.0000   0.0000  164.842   7.3163  ?   ?  0.000000 7.316297 
1 1 1   12   34   23 o  132.876   7.0354  207.412   21.354  207.412   21.354   0.0000   0.0000  132.876   7.0354  ?   ?  0.000000 7.035421 
1 1 1   12   34   24 f   37.378   9.4143   17.345   8.0613   17.345   8.0613   0.0000   0.0000   37.378   9.4143  ?   ?  0.000000 9.414312 
1 1 1   12   34   25 o   55.066   9.4143   37.307   11.458   37.307   11.458   0.0000   0.0000   55.066   9.4143  ?   ?  0.000000 9.414262 
1 1 1   12   34   26 o   55.529   9.0912   37.929   11.173   37.929   11.173   0.0000   0.0000   55.529   9.0912  ?   ?  0.000000 9.091163 
1 1 1   12   34   27 o   44.846   7.5632   24.511   7.4993   24.511   7.4993   0.0000   0.0000   44.846   7.5632  ?   ?  0.000000 7.563231 
1 1 1   12   34   28 o   39.210   7.3949   18.862   6.4033   18.862   6.4033   0.0000   0.0000   39.210   7.3949  ?   ?  0.000000 7.394883 
1 1 1   12   35    0 o  137.321   7.7074  219.984   24.166  219.984   24.166   0.0000   0.0000  137.321   7.7074  ?   ?  0.000000 7.707406 
1 1 1   12   35    1 o   91.574   8.7232   98.723   18.091   98.723   18.091   0.0000   0.0000   91.574   8.7232  ?   ?  0.000000 8.723195 
1 1 1   12   35    2 o   76.861   9.1942   69.993   15.879   69.993   15.879   0.0000   0.0000   76.861   9.1942  ?   ?  0.000000 9.194194 
1 1 1   12   35    3 o  106.688   9.8665  134.496   23.858  134.496   23.858   0.0000   0.0000  106.688   9.8665  ?   ?  0.000000 9.866509 
1 1 1   12   35    4 o   70.188   11.531   59.578   17.910   59.578   17.910   0.0000   0.0000   70.188   11.531  ?   ?  0.000000 11.53128 
1 1 1   12   35    5 o  154.788   7.7331  279.078   27.354  279.078   27.354   0.0000   0.0000  154.788   7.7331  ?   ?  0.000000 7.733148 
1 1 1   12   35    6 o   51.030   10.857   31.753   12.311   31.753   12.311   0.0000   0.0000   51.030   10.857  ?   ?  0.000000 10.85733 
1 1 1   12   35    7 o   26.841   11.210   2.0387   11.507   2.0387   11.507   0.0000   0.0000   26.841   11.210  ?   ?  0.000000 11.21036 
1 1 1   12   35    8 o  112.144   7.6958  146.791   19.665  146.791   19.665   0.0000   0.0000  112.144   7.6958  ?   ?  0.000000 7.695772 
1 1 1   12   35    9 o  242.751   13.486  706.235   74.753  706.235   74.753   0.0000   0.0000  242.751   13.486  ?   ?  0.000000 13.48593 
1 1 1   12   35   10 o  141.615   13.317  241.399   42.724  241.399   42.724   0.0000   0.0000  141.615   13.317  ?   ?  0.000000 13.31660 
1 1 1   12   35   11 o  147.041   7.6411  251.954   25.668  251.954   25.668   0.0000   0.0000  147.041   7.6411  ?   ?  0.000000 7.641072 
1 1 1   12   35   13 o   93.096   7.9587  101.616   16.822  101.616   16.822   0.0000   0.0000   93.096   7.9587  ?   ?  0.000000 7.958708 
1 1 1   12   35   14 o  183.144   7.6013  390.945   31.845  390.945   31.845   0.0000   0.0000  183.144   7.6013  ?   ?  0.000000 7.601309 
1 1 1   12   35   15 o   86.023   9.5296   87.941   18.478   87.941   18.478   0.0000   0.0000   86.023   9.5296  ?   ?  0.000000 9.529607 
1 1 1   12   35   16 o  114.339   8.9491  154.248   23.270  154.248   23.270   0.0000   0.0000  114.339   8.9491  ?   ?  0.000000 8.949128 
1 1 1   12   35   17 o   51.548   9.6910   32.293   11.032   32.293   11.032   0.0000   0.0000   51.548   9.6910  ?   ?  0.000000 9.690968 
1 1 1   12   35   18 o   97.606   7.5703  111.961   16.807  111.961   16.807   0.0000   0.0000   97.606   7.5703  ?   ?  0.000000 7.570319 
1 1 1   12   35   19 f   38.691   10.819   18.446   9.9689   18.446   9.9689   0.0000   0.0000   38.691   10.819  ?   ?  0.000000 10.81926 
1 1 1   12   35   21 o   81.898   15.122   86.793   27.345   86.793   27.345   0.0000   0.0000   81.898   15.122  ?   ?  0.000000 15.12154 
1 1 1   12   35   22 o   85.914   7.3430   87.478   14.324   87.478   14.324   0.0000   0.0000   85.914   7.3430  ?   ?  0.000000 7.343049 
1 1 1   12   35   23 o   85.608   7.0847   86.845   13.780   86.845   13.780   0.0000   0.0000   85.608   7.0847  ?   ?  0.000000 7.084748 
1 1 1   12   35   24 o   48.706   9.9752   29.724   10.763   29.724   10.763   0.0000   0.0000   48.706   9.9752  ?   ?  0.000000 9.975151 
1 1 1   12   35   25 o   24.204   9.3673   5.0040   7.3981   5.0040   7.3981   0.0000   0.0000   24.204   9.3673  ?   ?  0.000000 9.367333 
1 1 1   12   35   26 f   56.796   13.670   43.370   17.583   43.370   17.583   0.0000   0.0000   56.796   13.670  ?   ?  0.000000 13.67013 
1 1 1   12   35   27 o   40.974   7.9392   20.795   7.1879   20.795   7.1879   0.0000   0.0000   40.974   7.9392  ?   ?  0.000000 7.939180 
1 1 1   12   36    0 o   69.556   10.475   58.359   16.185   58.359   16.185   0.0000   0.0000   69.556   10.475  ?   ?  0.000000 10.47510 
1 1 1   12   36    1 o   56.998   11.827   40.017   14.947   40.017   14.947   0.0000   0.0000   56.998   11.827  ?   ?  0.000000 11.82692 
1 1 1   12   36    2 o   44.459   12.563   24.329   13.367   24.329   13.367   0.0000   0.0000   44.459   12.563  ?   ?  0.000000 12.56279 
1 1 1   12   36    3 o  161.680   7.8036  305.328   28.838  305.328   28.838   0.0000   0.0000  161.680   7.8036  ?   ?  0.000000 7.803588 
1 1 1   12   36    4 o  156.169   9.6656  287.672   34.434  287.672   34.434   0.0000   0.0000  156.169   9.6656  ?   ?  0.000000 9.665594 
1 1 1   12   36    5 o  185.924   9.9614  407.923   42.303  407.923   42.303   0.0000   0.0000  185.924   9.9614  ?   ?  0.000000 9.961360 
1 1 1   12   36    6 o  145.672   7.7217  247.793   25.694  247.793   25.694   0.0000   0.0000  145.672   7.7217  ?   ?  0.000000 7.721708 
1 1 1   12   36    7 f   25.246   10.562   1.7160   10.241   1.7160   10.241   0.0000   0.0000   25.246   10.562  ?   ?  0.000000 10.56218 
1 1 1   12   36    8 o  138.968   7.5795  225.417   24.055  225.417   24.055   0.0000   0.0000  138.968   7.5795  ?   ?  0.000000 7.579541 
1 1 1   12   36    9 o  108.827   7.6012  138.526   18.844  138.526   18.844   0.0000   0.0000  108.827   7.6012  ?   ?  0.000000 7.601235 
1 1 1   12   36   10 o  147.180   13.329  262.363   44.486  262.363   44.486   0.0000   0.0000  147.180   13.329  ?   ?  0.000000 13.32923 
1 1 1   12   36   12 o   59.684   10.199   43.170   13.454   43.170   13.454   0.0000   0.0000   59.684   10.199  ?   ?  0.000000 10.19901 
1 1 1   12   36   13 o  156.567   7.6326  286.732   27.312  286.732   27.312   0.0000   0.0000  156.567   7.6326  ?   ?  0.000000 7.632619 
1 1 1   12   36   14 o  177.019   7.5886  366.582   30.724  366.582   30.724   0.0000   0.0000  177.019   7.5886  ?   ?  0.000000 7.588630 
1 1 1   12   36   15 o   61.665   9.3587   45.823   12.815   45.823   12.815   0.0000   0.0000   61.665   9.3587  ?   ?  0.000000 9.358746 
1 1 1   12   36   16 o   69.922   9.9580   59.126   15.511   59.126   15.511   0.0000   0.0000   69.922   9.9580  ?   ?  0.000000 9.957974 
1 1 1   12   36   17 o   57.893   11.221   41.545   14.354   41.545   14.354   0.0000   0.0000   57.893   11.221  ?   ?  0.000000 11.22104 
1 1 1   12   36   18 o  116.245   7.2201  158.981   19.146  158.981   19.146   0.0000   0.0000  116.245   7.2201  ?   ?  0.000000 7.220103 
1 1 1   12   36   19 o  102.214   9.0745  125.335   21.043  125.335   21.043   0.0000   0.0000  102.214   9.0745  ?   ?  0.000000 9.074535 
1 1 1   12   36   20 o  114.439   7.1749  154.714   18.728  154.714   18.728   0.0000   0.0000  114.439   7.1749  ?   ?  0.000000 7.174896 
1 1 1   12   36   21 f   16.684   8.1971 -21.0966   10.861 -21.0966   10.861   0.0000   0.0000   16.684   8.1971  ?   ?  0.000000 8.197085 
1 1 1   12   36   22 o   80.570   14.840   86.160   26.400   86.160   26.400   0.0000   0.0000   80.570   14.840  ?   ?  0.000000 14.83979 
1 1 1   12   36   23 o   36.495   9.7327   16.809   8.2919   16.809   8.2919   0.0000   0.0000   36.495   9.7327  ?   ?  0.000000 9.732740 
1 1 1   12   36   24 o   12.877   6.1413  -6.3625   5.0370  -6.3625   5.0370   0.0000   0.0000   12.877   6.1413  ?   ?  0.000000 6.141250 
1 1 1   12   36   25 o   67.941   9.0218   57.082   13.705   57.082   13.705   0.0000   0.0000   67.941   9.0218  ?   ?  0.000000 9.021815 
1 1 1   12   36   26 o   27.114   8.9746   8.7782   6.4930   8.7782   6.4930   0.0000   0.0000   27.114   8.9746  ?   ?  0.000000 8.974598 
1 1 1   12   36   27 o   29.119   8.5701   10.635   6.1035   10.635   6.1035   0.0000   0.0000   29.119   8.5701  ?   ?  0.000000 8.570070 
1 1 1   12   37    0 o   76.875   9.7312   70.990   16.766   70.990   16.766   0.0000   0.0000   76.875   9.7312  ?   ?  0.000000 9.731163 
1 1 1   12   37    1 o  112.414   8.1372  148.860   20.828  148.860   20.828   0.0000   0.0000  112.414   8.1372  ?   ?  0.000000 8.137165 
1 1 1   12   37    2 o   98.102   8.5625  113.821   19.064  113.821   19.064   0.0000   0.0000   98.102   8.5625  ?   ?  0.000000 8.562489 
1 1 1   12   37    3 o   42.015   12.560   21.654   13.027   21.654   13.027   0.0000   0.0000   42.015   12.560  ?   ?  0.000000 12.55968 
1 1 1   12   37    4 o   63.585   10.443   49.109   14.694   49.109   14.694   0.0000   0.0000   63.585   10.443  ?   ?  0.000000 10.44264 
1 1 1   12   37    5 o  104.066   10.350  129.613   24.364  129.613   24.364   0.0000   0.0000  104.066   10.350  ?   ?  0.000000 10.34981 
1 1 1   12   37    6 o  112.440   9.5997  150.288   24.508  150.288   24.508   0.0000   0.0000  112.440   9.5997  ?   ?  0.000000 9.599689 
1 1 1   12   37    7 o  143.922   7.6655  242.700   25.200  242.700   25.200   0.0000   0.0000  143.922   7.6655  ?   ?  0.000000 7.665513 
1 1 1   12   37    8 o  146.713   7.5392  252.064   25.271  252.064   25.271   0.0000   0.0000  146.713   7.5392  ?   ?  0.000000 7.539151 
1 1 1   12   37    9 o   71.118   8.9569   60.412   14.280   60.412   14.280   0.0000   0.0000   71.118   8.9569  ?   ?  0.000000 8.956890 
1 1 1   12   37   11 o  143.132   13.857  252.934   44.901  252.934   44.901   0.0000   0.0000  143.132   13.857  ?   ?  0.000000 13.85736 
1 1 1   12   37   12 o   71.090   9.3528   60.750   14.873   60.750   14.873   0.0000   0.0000   71.090   9.3528  ?   ?  0.000000 9.352833 
1 1 1   12   37   13 o   47.774   11.493   28.556   12.433   28.556   12.433   0.0000   0.0000   47.774   11.493  ?   ?  0.000000 11.49314 
1 1 1   12   37   14 o   34.610   11.422   14.062   10.520   14.062   10.520   0.0000   0.0000   34.610   11.422  ?   ?  0.000000 11.42196 
1 1 1   12   37   15 o  103.652   7.7558  127.109   18.295  127.109   18.295   0.0000   0.0000  103.652   7.7558  ?   ?  0.000000 7.755750 
1 1 1   12   37   16 o   45.602   10.945   26.140   11.296   26.140   11.296   0.0000   0.0000   45.602   10.945  ?   ?  0.000000 10.94481 
1 1 1   12   37   17 o   58.275   11.162   42.588   14.369   42.588   14.369   0.0000   0.0000   58.275   11.162  ?   ?  0.000000 11.16178 
1 1 1   12   37   18 o   66.116   8.7746   53.042   12.971   53.042   12.971   0.0000   0.0000   66.116   8.7746  ?   ?  0.000000 8.774570 
1 1 1   12   37   19 o   15.284   7.2692  -8.3491   6.9577  -8.3491   6.9577   0.0000   0.0000   15.284   7.2692  ?   ?  0.000000 7.269174 
1 1 1   12   37   20 o   80.287   7.5067   77.159   13.656   77.159   13.656   0.0000   0.0000   80.287   7.5067  ?   ?  0.000000 7.506712 
1 1 1   12   37   21 o   39.620   14.644   18.632   17.601   18.632   17.601   0.0000   0.0000   39.620   14.644  ?   ?  0.000000 14.64422 
1 1 1   12   37   22 f   36.623   14.845   12.217   19.405   12.217   19.405   0.0000   0.0000   36.623   14.845  ?   ?  0.000000 14.84539 
1 1 1   12   37   23 o   20.874   8.6814   1.8468   6.8585   1.8468   6.8585   0.0000   0.0000   20.874   8.6814  ?   ?  0.000000 8.681360 
1 1 1   12   37   24 o   60.178   7.8536   44.338   10.576   44.338   10.576   0.0000   0.0000   60.178   7.8536  ?   ?  0.000000 7.853579 
1 1 1   12   37   25 o   52.817   9.6183   35.590   11.217   35.590   11.217   0.0000   0.0000   52.817   9.6183  ?   ?  0.000000 9.618332 
1 1 1   12   37   26 o   13.975   6.4907  -3.9666   4.9984  -3.9666   4.9984   0.0000   0.0000   13.975   6.4907  ?   ?  0.000000 6.490701 
1 1 1   12   37   27 o   43.662   7.9920   23.987   7.7047   23.987   7.7047   0.0000   0.0000   43.662   7.9920  ?   ?  0.000000 7.992003 
1 1 1   12   37   28 o   16.927   7.6217  -2.2448   6.2192  -2.2448   6.2192   0.0000   0.0000   16.927   7.6217  ?   ?  0.000000 7.621697 
1 1 1   12   38    0 o   75.178   19.795   78.675   34.578   78.675   34.578   0.0000   0.0000   75.178   19.795  ?   ?  0.000000 19.79490 
1 1 1   12   38    1 o   30.189   12.023   6.6554   12.491   6.6554   12.491   0.0000   0.0000   30.189   12.023  ?   ?  0.000000 12.02310 
1 1 1   12   38    2 o   34.399   12.421   12.651   12.552   12.651   12.552   0.0000   0.0000   34.399   12.421  ?   ?  0.000000 12.42080 
1 1 1   12   38    3 o   63.164   10.874   49.129   15.177   49.129   15.177   0.0000   0.0000   63.164   10.874  ?   ?  0.000000 10.87392 
1 1 1   12   38    4 o  148.129   7.9021  258.665   26.737  258.665   26.737   0.0000   0.0000  148.129   7.9021  ?   ?  0.000000 7.902130 
1 1 1   12   38    5 o  137.901   7.8800  224.217   24.807  224.217   24.807   0.0000   0.0000  137.901   7.8800  ?   ?  0.000000 7.880012 
1 1 1   12   38    6 o   55.995   13.658   40.108   17.373   40.108   17.373   0.0000   0.0000   55.995   13.658  ?   ?  0.000000 13.65801 
1 1 1   12   38    7 o   25.604   11.348  -3.1796   13.223  -3.1796   13.223   0.0000   0.0000   25.604   11.348  ?   ?  0.000000 11.34803 
1 1 1   12   38    8 o   41.908   12.320   21.921   12.619   21.921   12.619   0.0000   0.0000   41.908   12.320  ?   ?  0.000000 12.31998 
1 1 1   12   38    9 f   60.079   18.322   48.656   27.528   48.656   27.528   0.0000   0.0000   60.079   18.322  ?   ?  0.000000 18.32246 
1 1 1   12   38   10 o   80.052   8.8101   76.831   15.901   76.831   15.901   0.0000   0.0000   80.052   8.8101  ?   ?  0.000000 8.810061 
1 1 1   12   38   11 o  156.405   9.6547  293.604   34.448  293.604   34.448   0.0000   0.0000  156.405   9.6547  ?   ?  0.000000 9.654668 
1 1 1   12   38   12 o   49.902   17.757   31.331   25.553   31.331   25.553   0.0000   0.0000   49.902   17.757  ?   ?  0.000000 17.75704 
1 1 1   12   38   13 o   95.568   8.0359  108.856   17.442  108.856   17.442   0.0000   0.0000   95.568   8.0359  ?   ?  0.000000 8.035905 
1 1 1   12   38   14 o  101.468   7.6782  122.444   17.728  122.444   17.728   0.0000   0.0000  101.468   7.6782  ?   ?  0.000000 7.678211 
1 1 1   12   38   15 o   23.743   9.8968   2.2034   8.9422   2.2034   8.9422   0.0000   0.0000   23.743   9.8968  ?   ?  0.000000 9.896830 
1 1 1   12   38   16 o  115.790   7.5383  159.635   19.901  159.635   19.901   0.0000   0.0000  115.790   7.5383  ?   ?  0.000000 7.538255 
1 1 1   12   38   17 o   79.077   9.3581   76.584   16.636   76.584   16.636   0.0000   0.0000   79.077   9.3581  ?   ?  0.000000 9.358133 
1 1 1   12   38   18 o   85.906   9.2564   90.443   17.942   90.443   17.942   0.0000   0.0000   85.906   9.2564  ?   ?  0.000000 9.256440 
1 1 1   12   38   19 o   57.258   8.6777   40.406   11.034   40.406   11.034   0.0000   0.0000   57.258   8.6777  ?   ?  0.000000 8.677652 
1 1 1   12   38   20 o   88.434   7.4028   94.078   14.870   94.078   14.870   0.0000   0.0000   88.434   7.4028  ?   ?  0.000000 7.402799 
1 1 1   12   38   21 o   32.750   9.9039   13.557   8.0661   13.557   8.0661   0.0000   0.0000   32.750   9.9039  ?   ?  0.000000 9.903924 
1 1 1   12   38   22 o   44.395   16.282   27.132   21.688   27.132   21.688   0.0000   0.0000   44.395   16.282  ?   ?  0.000000 16.28228 
1 1 1   12   38   23 o   63.221   8.4274   49.639   11.910   49.639   11.910   0.0000   0.0000   63.221   8.4274  ?   ?  0.000000 8.427360 
1 1 1   12   38   24 o   41.257   9.2050   21.938   8.4848   21.938   8.4848   0.0000   0.0000   41.257   9.2050  ?   ?  0.000000 9.205003 
1 1 1   12   38   25 o   20.479   8.3767   2.5617   6.2454   2.5617   6.2454   0.0000   0.0000   20.479   8.3767  ?   ?  0.000000 8.376702 
1 1 1   12   38   26 o   31.752   10.248   13.091   8.4908   13.091   8.4908   0.0000   0.0000   31.752   10.248  ?   ?  0.000000 10.24760 
1 1 1   12   38   27 o   34.387   9.1041   15.510   7.2886   15.510   7.2886   0.0000   0.0000   34.387   9.1041  ?   ?  0.000000 9.104096 
1 1 1   12   39    0 o   50.579   12.616   33.160   14.578   33.160   14.578   0.0000   0.0000   50.579   12.616  ?   ?  0.000000 12.61566 
1 1 1   12   39    1 o   30.577   14.434 -22.0438   26.463 -22.0438   26.463   0.0000   0.0000   30.577   14.434  ?   ?  0.000000 14.43415 
1 1 1   12   39    2 o  149.666   14.505  288.151   49.145  288.151   49.145   0.0000   0.0000  149.666   14.505  ?   ?  0.000000 14.50543 
1 1 1   12   39    3 o   42.877   12.365   23.457   12.821   23.457   12.821   0.0000   0.0000   42.877   12.365  ?   ?  0.000000 12.36481 
1 1 1   12   39    4 o   83.842   8.6972   84.628   16.474   84.628   16.474   0.0000   0.0000   83.842   8.6972  ?   ?  0.000000 8.697245 
1 1 1   12   39    5 o   18.502   8.7720 -11.1367   9.9765 -11.1367   9.9765   0.0000   0.0000   18.502   8.7720  ?   ?  0.000000 8.771972 
1 1 1   12   39    6 o   74.118   9.2303   66.719   15.344   66.719   15.344   0.0000   0.0000   74.118   9.2303  ?   ?  0.000000 9.230324 
1 1 1   12   39    7 o   58.900   11.909   44.080   15.527   44.080   15.527   0.0000   0.0000   58.900   11.909  ?   ?  0.000000 11.90932 
1 1 1   12   39    9 o   50.020   11.455   31.896   12.852   31.896   12.852   0.0000   0.0000   50.020   11.455  ?   ?  0.000000 11.45537 
1 1 1   12   39   10 o   78.514   8.6698   74.556   15.345   74.556   15.345   0.0000   0.0000   78.514   8.6698  ?   ?  0.000000 8.669784 
1 1 1   12   39   11 o   50.087   11.392   32.099   12.785   32.099   12.785   0.0000   0.0000   50.087   11.392  ?   ?  0.000000 11.39243 
1 1 1   12   39   12 o   87.649   8.4929   92.835   16.851   92.835   16.851   0.0000   0.0000   87.649   8.4929  ?   ?  0.000000 8.492931 
1 1 1   12   39   13 o  105.494   15.368  149.051   36.073  149.051   36.073   0.0000   0.0000  105.494   15.368  ?   ?  0.000000 15.36762 
1 1 1   12   39   14 o  105.745   7.7587  134.093   18.677  134.093   18.677   0.0000   0.0000  105.745   7.7587  ?   ?  0.000000 7.758651 
1 1 1   12   39   15 o  114.018   7.6382  155.906   19.850  155.906   19.850   0.0000   0.0000  114.018   7.6382  ?   ?  0.000000 7.638206 
1 1 1   12   39   16 o   70.563   9.7647   62.107   15.373   62.107   15.373   0.0000   0.0000   70.563   9.7647  ?   ?  0.000000 9.764722 
1 1 1   12   39   17 o   36.915   11.155   17.550   10.236   17.550   10.236   0.0000   0.0000   36.915   11.155  ?   ?  0.000000 11.15540 
1 1 1   12   39   18 o   25.278   10.329   4.1652   9.4826   4.1652   9.4826   0.0000   0.0000   25.278   10.329  ?   ?  0.000000 10.32862 
1 1 1   12   39   19 o   70.258   9.5415   62.034   14.971   62.034   14.971   0.0000   0.0000   70.258   9.5415  ?   ?  0.000000 9.541547 
1 1 1   12   39   20 f   35.960   10.131   16.789   8.7072   16.789   8.7072   0.0000   0.0000   35.960   10.131  ?   ?  0.000000 10.13147 
1 1 1   12   39   21 o   71.911   7.8764   63.617   12.772   63.617   12.772   0.0000   0.0000   71.911   7.8764  ?   ?  0.000000 7.876364 
1 1 1   12   39   22 o   32.181   10.733   13.221   9.2829   13.221   9.2829   0.0000   0.0000   32.181   10.733  ?   ?  0.000000 10.73326 
1 1 1   12   39   23 f   69.390   16.543   74.546   25.943   74.546   25.943   0.0000   0.0000   69.390   16.543  ?   ?  0.000000 16.54343 
1 1 1   12   39   24 o   27.145   9.3409   8.9847   7.0344   8.9847   7.0344   0.0000   0.0000   27.145   9.3409  ?   ?  0.000000 9.340919 
1 1 1   12   39   25 o   39.486   9.4748   20.645   8.4668   20.645   8.4668   0.0000   0.0000   39.486   9.4748  ?   ?  0.000000 9.474793 
1 1 1   12   39   26 o   26.966   9.9387   8.4407   8.0970   8.4407   8.0970   0.0000   0.0000   26.966   9.9387  ?   ?  0.000000 9.938741 
1 1 1   12   40    0 o   63.533   12.545   53.036   17.623   53.036   17.623   0.0000   0.0000   63.533   12.545  ?   ?  0.000000 12.54513 
1 1 1   12   40    1 o   68.629   12.132   61.050   18.389   61.050   18.389   0.0000   0.0000   68.629   12.132  ?   ?  0.000000 12.13218 
1 1 1   12   40    2 o   56.343   19.634   47.582   31.120   47.582   31.120   0.0000   0.0000   56.343   19.634  ?   ?  0.000000 19.63375 
1 1 1   12   40    3 o   35.504   15.466   3.8691   23.609   3.8691   23.609   0.0000   0.0000   35.504   15.466  ?   ?  0.000000 15.46611 
1 1 1   12   40    4 o   79.381   9.2989   77.479   16.602   77.479   16.602   0.0000   0.0000   79.381   9.2989  ?   ?  0.000000 9.298949 
1 1 1   12   40    5 o   61.685   10.527   48.018   14.352   48.018   14.352   0.0000   0.0000   61.685   10.527  ?   ?  0.000000 10.52654 
1 1 1   12   40    6 o   31.317   12.142   9.3707   12.446   9.3707   12.446   0.0000   0.0000   31.317   12.142  ?   ?  0.000000 12.14185 
1 1 1   12   40    7 o   87.453   16.557  106.527   31.978  106.527   31.978   0.0000   0.0000   87.453   16.557  ?   ?  0.000000 16.55687 
1 1 1   12   40    8 o   90.369   10.326  101.790   21.009  101.790   21.009   0.0000   0.0000   90.369   10.326  ?   ?  0.000000 10.32640 
1 1 1   12   40    9 o   70.194   10.507   62.039   16.388   62.039   16.388   0.0000   0.0000   70.194   10.507  ?   ?  0.000000 10.50701 
1 1 1   12   40   10 o   25.699   10.354   4.7019   9.3761   4.7019   9.3761   0.0000   0.0000   25.699   10.354  ?   ?  0.000000 10.35437 
1 1 1   12   40   11 o   58.885   11.801   45.140   15.375   45.140   15.375   0.0000   0.0000   58.885   11.801  ?   ?  0.000000 11.80114 
1 1 1   12   40   12 o   51.307   10.971   34.062   12.513   34.062   12.513   0.0000   0.0000   51.307   10.971  ?   ?  0.000000 10.97107 
1 1 1   12   40   13 f   34.581   11.367   15.040   10.421   15.040   10.421   0.0000   0.0000   34.581   11.367  ?   ?  0.000000 11.36651 
1 1 1   12   40   14 o   49.687   17.506   36.201   24.783   36.201   24.783   0.0000   0.0000   49.687   17.506  ?   ?  0.000000 17.50567 
1 1 1   12   40   15 o   35.279   11.517   15.932   10.707   15.932   10.707   0.0000   0.0000   35.279   11.517  ?   ?  0.000000 11.51684 
1 1 1   12   40   16 o   27.480   10.660   7.2433   9.5964   7.2433   9.5964   0.0000   0.0000   27.480   10.660  ?   ?  0.000000 10.65954 
1 1 1   12   40   17 o   52.882   9.9030   35.969   11.564   35.969   11.564   0.0000   0.0000   52.882   9.9030  ?   ?  0.000000 9.903029 
1 1 1   12   40   18 o   44.137   10.565   25.734   10.547   25.734   10.547   0.0000   0.0000   44.137   10.565  ?   ?  0.000000 10.56468 
1 1 1   12   40   19 o   43.549   11.139   25.551   11.164   25.551   11.164   0.0000   0.0000   43.549   11.139  ?   ?  0.000000 11.13903 
1 1 1   12   40   20 o   50.102   11.803   34.454   13.332   34.454   13.332   0.0000   0.0000   50.102   11.803  ?   ?  0.000000 11.80280 
1 1 1   12   40   21 o   32.151   10.783   13.427   9.3677   13.427   9.3677   0.0000   0.0000   32.151   10.783  ?   ?  0.000000 10.78320 
1 1 1   12   40   22 o   41.475   10.699   23.450   10.240   23.450   10.240   0.0000   0.0000   41.475   10.699  ?   ?  0.000000 10.69921 
1 1 1   12   40   23 o   25.670   11.753  -3.8964   15.566  -3.8964   15.566   0.0000   0.0000   25.670   11.753  ?   ?  0.000000 11.75252 
1 1 1   12   40   24 o   32.914   9.7260   14.492   7.8479   14.492   7.8479   0.0000   0.0000   32.914   9.7260  ?   ?  0.000000 9.725970 
1 1 1   12   40   25 o   31.373   9.9779   13.114   8.0715   13.114   8.0715   0.0000   0.0000   31.373   9.9779  ?   ?  0.000000 9.977908 
1 1 1   12   41    0 o   46.485   13.423   30.028   15.101   30.028   15.101   0.0000   0.0000   46.485   13.423  ?   ?  0.000000 13.42344 
1 1 1   12   41    1 o   74.277   10.451   70.567   17.304   70.567   17.304   0.0000   0.0000   74.277   10.451  ?   ?  0.000000 10.45114 
1 1 1   12   41    2 o   73.773   9.6413   68.491   15.916   68.491   15.916   0.0000   0.0000   73.773   9.6413  ?   ?  0.000000 9.641314 
1 1 1   12   41    3 o   23.769   11.610 -31.1015   20.846 -31.1015   20.846   0.0000   0.0000   23.769   11.610  ?   ?  0.000000 11.61046 
1 1 1   12   41    4 o   31.006   14.490 -12.7297   25.528 -12.7297   25.528   0.0000   0.0000   31.006   14.490  ?   ?  0.000000 14.49003 
1 1 1   12   41    5 o   39.117   13.629   19.931   14.995   19.931   14.995   0.0000   0.0000   39.117   13.629  ?   ?  0.000000 13.62869 
1 1 1   12   41    6 o   47.054   18.392   30.984   28.740   30.984   28.740   0.0000   0.0000   47.054   18.392  ?   ?  0.000000 18.39167 
1 1 1   12   41    7 f   35.580   11.681   16.233   11.007   16.233   11.007   0.0000   0.0000   35.580   11.681  ?   ?  0.000000 11.68053 
1 1 1   12   41    8 o   37.041   12.097   17.859   11.812   17.859   11.812   0.0000   0.0000   37.041   12.097  ?   ?  0.000000 12.09677 
1 1 1   12   41    9 o   42.327   13.140   24.398   14.081   24.398   14.081   0.0000   0.0000   42.327   13.140  ?   ?  0.000000 13.14009 
1 1 1   12   41   10 o   46.096   12.880   29.159   14.134   29.159   14.134   0.0000   0.0000   46.096   12.880  ?   ?  0.000000 12.88005 
1 1 1   12   41   11 o   32.984   11.709   13.285   11.105   13.285   11.105   0.0000   0.0000   32.984   11.709  ?   ?  0.000000 11.70927 
1 1 1   12   41   12 o   28.207   10.950   7.8327   10.133   7.8327   10.133   0.0000   0.0000   28.207   10.950  ?   ?  0.000000 10.95014 
1 1 1   12   41   13 o   42.599   11.183   24.289   11.058   24.289   11.058   0.0000   0.0000   42.599   11.183  ?   ?  0.000000 11.18348 
1 1 1   12   41   14 o   47.403   17.910   34.657   26.622   34.657   26.622   0.0000   0.0000   47.403   17.910  ?   ?  0.000000 17.91039 
1 1 1   12   41   15 o   56.778   18.428   53.586   27.435   53.586   27.435   0.0000   0.0000   56.778   18.428  ?   ?  0.000000 18.42828 
1 1 1   12   41   16 o   43.716   10.599   25.544   10.510   25.544   10.510   0.0000   0.0000   43.716   10.599  ?   ?  0.000000 10.59850 
1 1 1   12   41   17 o   48.250   10.540   31.107   11.331   31.107   11.331   0.0000   0.0000   48.250   10.540  ?   ?  0.000000 10.53954 
1 1 1   12   41   18 o   29.338   10.648   10.391   9.2411   10.391   9.2411   0.0000   0.0000   29.338   10.648  ?   ?  0.000000 10.64848 
1 1 1   12   41   19 o   44.419   11.685   27.632   12.056   27.632   12.056   0.0000   0.0000   44.419   11.685  ?   ?  0.000000 11.68519 
1 1 1   12   41   20 o   16.281   7.9452 -15.3066   9.6931 -15.3066   9.6931   0.0000   0.0000   16.281   7.9452  ?   ?  0.000000 7.945151 
1 1 1   12   41   21 o   16.644   7.8270  -6.5156   7.6486  -6.5156   7.6486   0.0000   0.0000   16.644   7.8270  ?   ?  0.000000 7.827032 
1 1 1   12   41   22 o   29.929   10.368   11.648   8.6718   11.648   8.6718   0.0000   0.0000   29.929   10.368  ?   ?  0.000000 10.36797 
1 1 1   12   41   23 o   37.461   14.987   20.285   19.498   20.285   19.498   0.0000   0.0000   37.461   14.987  ?   ?  0.000000 14.98717 
1 1 1   12   41   24 o   32.198   9.8573   14.101   7.9575   14.101   7.9575   0.0000   0.0000   32.198   9.8573  ?   ?  0.000000 9.857314 
1 1 1   12   42    0 o   39.668   14.220   22.194   16.417   22.194   16.417   0.0000   0.0000   39.668   14.220  ?   ?  0.000000 14.21969 
1 1 1   12   42    1 o   20.023   9.5505 -12.6053   12.189 -12.6053   12.189   0.0000   0.0000   20.023   9.5505  ?   ?  0.000000 9.550508 
1 1 1   12   42    2 o   83.979   10.365   91.633   19.532   91.633   19.532   0.0000   0.0000   83.979   10.365  ?   ?  0.000000 10.36513 
1 1 1   12   42    3 o   57.946   11.365   45.067   14.557   45.067   14.557   0.0000   0.0000   57.946   11.365  ?   ?  0.000000 11.36460 
1 1 1   12   42    5 o   40.931   17.219   20.227   27.451   20.227   27.451   0.0000   0.0000   40.931   17.219  ?   ?  0.000000 17.21912 
1 1 1   12   42    6 o   26.487   11.092   4.2577   11.310   4.2577   11.310   0.0000   0.0000   26.487   11.092  ?   ?  0.000000 11.09167 
1 1 1   12   42    7 o   31.062   11.247   11.670   10.300   11.670   10.300   0.0000   0.0000   31.062   11.247  ?   ?  0.000000 11.24653 
1 1 1   12   42    8 o   44.692   11.968   27.548   12.507   27.548   12.507   0.0000   0.0000   44.692   11.968  ?   ?  0.000000 11.96848 
1 1 1   12   42    9 o   66.763   9.4747   57.083   14.094   57.083   14.094   0.0000   0.0000   66.763   9.4747  ?   ?  0.000000 9.474703 
1 1 1   12   42   10 o   16.562   8.0231 -13.5864   9.4066 -13.5864   9.4066   0.0000   0.0000   16.562   8.0231  ?   ?  0.000000 8.023051 
1 1 1   12   42   11 o   28.883   11.450   8.2606   11.279   8.2606   11.279   0.0000   0.0000   28.883   11.450  ?   ?  0.000000 11.45005 
1 1 1   12   42   12 o   48.729   10.598   31.777   11.501   31.777   11.501   0.0000   0.0000   48.729   10.598  ?   ?  0.000000 10.59816 
1 1 1   12   42   13 o   59.126   9.7401   45.570   12.743   45.570   12.743   0.0000   0.0000   59.126   9.7401  ?   ?  0.000000 9.740113 
1 1 1   12   42   14 o   39.406   11.444   21.539   10.947   21.539   10.947   0.0000   0.0000   39.406   11.444  ?   ?  0.000000 11.44405 
1 1 1   12   42   15 o   41.031   16.353   25.234   23.123   25.234   23.123   0.0000   0.0000   41.031   16.353  ?   ?  0.000000 16.35261 
1 1 1   12   42   16 o   34.067   14.985   9.0316   22.648   9.0316   22.648   0.0000   0.0000   34.067   14.985  ?   ?  0.000000 14.98547 
1 1 1   12   42   17 o   31.959   10.871   13.637   9.5214   13.637   9.5214   0.0000   0.0000   31.959   10.871  ?   ?  0.000000 10.87098 
1 1 1   12   42   18 o   44.661   11.915   28.743   12.424   28.743   12.424   0.0000   0.0000   44.661   11.915  ?   ?  0.000000 11.91476 
1 1 1   12   42   19 o   17.909   8.4416  -7.4307   8.9911  -7.4307   8.9911   0.0000   0.0000   17.909   8.4416  ?   ?  0.000000 8.441640 
1 1 1   12   42   20 o   26.741   11.007   6.4706   10.868   6.4706   10.868   0.0000   0.0000   26.741   11.007  ?   ?  0.000000 11.00650 
1 1 1   12   42   21 o   36.404   10.571   18.575   9.3405   18.575   9.3405   0.0000   0.0000   36.404   10.571  ?   ?  0.000000 10.57062 
1 1 1   12   42   22 o   21.540   9.0709   2.6246   7.6304   2.6246   7.6304   0.0000   0.0000   21.540   9.0709  ?   ?  0.000000 9.070922 
1 1 1   12   42   23 o   15.669   7.3707  -5.6606   6.7925  -5.6606   6.7925   0.0000   0.0000   15.669   7.3707  ?   ?  0.000000 7.370656 
1 1 1   12   43    0 o   72.946   12.751   76.399   20.546   76.399   20.546   0.0000   0.0000   72.946   12.751  ?   ?  0.000000 12.75060 
1 1 1   12   43    1 o   45.661   14.437   32.504   16.919   32.504   16.919   0.0000   0.0000   45.661   14.437  ?   ?  0.000000 14.43683 
1 1 1   12   43    2 o   36.853   12.904   19.298   13.453   19.298   13.453   0.0000   0.0000   36.853   12.904  ?   ?  0.000000 12.90439 
1 1 1   12   43    4 f   45.546   11.942   29.453   12.620   29.453   12.620   0.0000   0.0000   45.546   11.942  ?   ?  0.000000 11.94214 
1 1 1   12   43    5 o   30.596   14.381  -8.0611   25.764  -8.0611   25.764   0.0000   0.0000   30.596   14.381  ?   ?  0.000000 14.38090 
1 1 1   12   43    6 o   58.011   20.073   66.230   32.500   66.230   32.500   0.0000   0.0000   58.011   20.073  ?   ?  0.000000 20.07278 
1 1 1   12   43    7 o   33.989   11.448   15.666   10.558   15.666   10.558   0.0000   0.0000   33.989   11.448  ?   ?  0.000000 11.44835 
1 1 1   12   43    8 o   27.791   10.863   8.2442   10.027   8.2442   10.027   0.0000   0.0000   27.791   10.863  ?   ?  0.000000 10.86311 
1 1 1   12   43    9 o   29.008   11.374   9.2626   11.022   9.2626   11.022   0.0000   0.0000   29.008   11.374  ?   ?  0.000000 11.37425 
1 1 1   12   43   10 o   47.981   10.747   31.610   11.527   31.610   11.527   0.0000   0.0000   47.981   10.747  ?   ?  0.000000 10.74707 
1 1 1   12   43   11 o   24.605   10.571   2.7227   10.727   2.7227   10.727   0.0000   0.0000   24.605   10.571  ?   ?  0.000000 10.57057 
1 1 1   12   43   12 o   14.059   6.9626 -17.4363   8.3880 -17.4363   8.3880   0.0000   0.0000   14.059   6.9626  ?   ?  0.000000 6.962574 
1 1 1   12   43   13 o   17.973   8.3317  -4.9466   8.1751  -4.9466   8.1751   0.0000   0.0000   17.973   8.3317  ?   ?  0.000000 8.331652 
1 1 1   12   43   14 o   31.232   14.338   1.3325   23.377   1.3325   23.377   0.0000   0.0000   31.232   14.338  ?   ?  0.000000 14.33760 
1 1 1   12   43   15 o   32.939   11.082   15.047   9.8944   15.047   9.8944   0.0000   0.0000   32.939   11.082  ?   ?  0.000000 11.08248 
1 1 1   12   43   16 f   31.031   14.147   3.1850   22.247   3.1850   22.247   0.0000   0.0000   31.031   14.147  ?   ?  0.000000 14.14730 
1 1 1   12   43   17 o   43.534   17.134   35.414   25.092   35.414   25.092   0.0000   0.0000   43.534   17.134  ?   ?  0.000000 17.13416 
1 1 1   12   43   18 o   29.052   11.424   10.073   11.146   10.073   11.146   0.0000   0.0000   29.052   11.424  ?   ?  0.000000 11.42407 
1 1 1   12   43   19 o   43.050   11.701   27.301   11.848   27.301   11.848   0.0000   0.0000   43.050   11.701  ?   ?  0.000000 11.70102 
1 1 1   12   43   20 o   33.898   11.405   16.641   10.479   16.641   10.479   0.0000   0.0000   33.898   11.405  ?   ?  0.000000 11.40526 
1 1 1   12   43   21 o   22.633   9.8016   2.2310   9.3675   2.2310   9.3675   0.0000   0.0000   22.633   9.8016  ?   ?  0.000000 9.801562 
1 1 1   12   43   22 o   29.140   10.343   11.696   8.6642   11.696   8.6642   0.0000   0.0000   29.140   10.343  ?   ?  0.000000 10.34281 
1 1 1   12   44    0 o   20.399   9.6604  -8.7790   12.033  -8.7790   12.033   0.0000   0.0000   20.399   9.6604  ?   ?  0.000000 9.660421 
1 1 1   12   44    1 o   31.399   12.980   11.935   15.205   11.935   15.205   0.0000   0.0000   31.399   12.980  ?   ?  0.000000 12.98042 
1 1 1   12   44    3 f   41.812   13.167   27.271   14.087   27.271   14.087   0.0000   0.0000   41.812   13.167  ?   ?  0.000000 13.16693 
1 1 1   12   44    4 o   37.147   12.751   20.813   13.106   20.813   13.106   0.0000   0.0000   37.147   12.751  ?   ?  0.000000 12.75138 
1 1 1   12   44    5 o   24.402   10.353   3.8465   10.063   3.8465   10.063   0.0000   0.0000   24.402   10.353  ?   ?  0.000000 10.35329 
1 1 1   12   44    6 o   28.401   10.469   10.210   8.9844   10.210   8.9844   0.0000   0.0000   28.401   10.469  ?   ?  0.000000 10.46887 
1 1 1   12   44    7 o   28.455   13.230  -3.0434   20.853  -3.0434   20.853   0.0000   0.0000   28.455   13.230  ?   ?  0.000000 13.23043 
1 1 1   12   44    8 o   21.904   9.7877  -0.6718   10.044  -0.6718   10.044   0.0000   0.0000   21.904   9.7877  ?   ?  0.000000 9.787709 
1 1 1   12   44    9 o   32.130   11.650   14.280   11.058   14.280   11.058   0.0000   0.0000   32.130   11.650  ?   ?  0.000000 11.65043 
1 1 1   12   44   10 o   37.521   12.011   20.944   11.680   20.944   11.680   0.0000   0.0000   37.521   12.011  ?   ?  0.000000 12.01073 
1 1 1   12   44   11 o   23.602   10.100   3.0983   9.7235   3.0983   9.7235   0.0000   0.0000   23.602   10.100  ?   ?  0.000000 10.10047 
1 1 1   12   44   12 o   13.900   6.8922 -17.2447   8.3151 -17.2447   8.3151   0.0000   0.0000   13.900   6.8922  ?   ?  0.000000 6.892190 
1 1 1   12   44   13 o   30.737   11.594   12.710   11.146   12.710   11.146   0.0000   0.0000   30.737   11.594  ?   ?  0.000000 11.59428 
1 1 1   12   44   14 o   31.739   11.280   14.165   10.308   14.165   10.308   0.0000   0.0000   31.739   11.280  ?   ?  0.000000 11.27995 
1 1 1   12   44   15 o   26.033   11.091   5.2077   11.631   5.2077   11.631   0.0000   0.0000   26.033   11.091  ?   ?  0.000000 11.09107 
1 1 1   12   44   16 o   31.097   11.539   13.369   10.947   13.369   10.947   0.0000   0.0000   31.097   11.539  ?   ?  0.000000 11.53892 
1 1 1   12   44   17 o   32.207   14.458   9.8563   22.194   9.8563   22.194   0.0000   0.0000   32.207   14.458  ?   ?  0.000000 14.45843 
1 1 1   12   44   18 o   26.439   10.978   6.9581   10.943   6.9581   10.943   0.0000   0.0000   26.439   10.978  ?   ?  0.000000 10.97845 
1 1 1   12   44   19 o   27.712   10.867   9.6849   10.062   9.6849   10.062   0.0000   0.0000   27.712   10.867  ?   ?  0.000000 10.86735 
1 1 1   12   44   20 o   25.454   9.9859   7.7087   8.4988   7.7087   8.4988   0.0000   0.0000   25.454   9.9859  ?   ?  0.000000 9.985870 
1 1 1   12   44   21 o   28.102   10.817   10.664   9.8269   10.664   9.8269   0.0000   0.0000   28.102   10.817  ?   ?  0.000000 10.81724 
1 1 1   12   45    0 o   38.515   14.692   27.439   18.019   27.439   18.019   0.0000   0.0000   38.515   14.692  ?   ?  0.000000 14.69222 
1 1 1   12   45    1 o   32.191   15.171   7.5145   29.013   7.5145   29.013   0.0000   0.0000   32.191   15.171  ?   ?  0.000000 15.17090 
1 1 1   12   45    2 o   36.568   13.082   21.991   13.888   21.991   13.888   0.0000   0.0000   36.568   13.082  ?   ?  0.000000 13.08215 
1 1 1   12   45    3 o   25.491   11.432   2.2157   13.838   2.2157   13.838   0.0000   0.0000   25.491   11.432  ?   ?  0.000000 11.43200 
1 1 1   12   45    4 o   62.301   14.464   65.039   20.260   65.039   20.260   0.0000   0.0000   62.301   14.464  ?   ?  0.000000 14.46437 
1 1 1   12   45    5 o   26.575   11.322   6.3528   12.122   6.3528   12.122   0.0000   0.0000   26.575   11.322  ?   ?  0.000000 11.32244 
1 1 1   12   45    6 o   25.615   10.522   6.6887   9.9059   6.6887   9.9059   0.0000   0.0000   25.615   10.522  ?   ?  0.000000 10.52170 
1 1 1   12   45    7 o   30.014   11.283   12.479   10.536   12.479   10.536   0.0000   0.0000   30.014   11.283  ?   ?  0.000000 11.28347 
1 1 1   12   45    8 o   34.999   15.843   17.525   27.289   17.525   27.289   0.0000   0.0000   34.999   15.843  ?   ?  0.000000 15.84254 
1 1 1   12   45    9 o   27.036   10.949   8.3385   10.545   8.3385   10.545   0.0000   0.0000   27.036   10.949  ?   ?  0.000000 10.94922 
1 1 1   12   45   10 o   28.406   10.928   10.521   10.026   10.521   10.026   0.0000   0.0000   28.406   10.928  ?   ?  0.000000 10.92828 
1 1 1   12   45   11 o   30.637   11.398   13.258   10.694   13.258   10.694   0.0000   0.0000   30.637   11.398  ?   ?  0.000000 11.39767 
1 1 1   12   45   12 o   33.853   12.119   17.428   11.919   17.428   11.919   0.0000   0.0000   33.853   12.119  ?   ?  0.000000 12.11859 
1 1 1   12   45   13 o   23.214   10.579  -1.2176   12.421  -1.2176   12.421   0.0000   0.0000   23.214   10.579  ?   ?  0.000000 10.57852 
1 1 1   12   45   14 o   41.169   13.340   28.275   14.379   28.275   14.379   0.0000   0.0000   41.169   13.340  ?   ?  0.000000 13.33979 
1 1 1   12   45   15 o   27.565   11.165   9.1506   10.966   9.1506   10.966   0.0000   0.0000   27.565   11.165  ?   ?  0.000000 11.16503 
1 1 1   12   45   16 o   15.192   7.5087 -17.3381   9.5815 -17.3381   9.5815   0.0000   0.0000   15.192   7.5087  ?   ?  0.000000 7.508699 
1 1 1   12   45   17 o   22.700   9.9319   2.5520   9.8290   2.5520   9.8290   0.0000   0.0000   22.700   9.9319  ?   ?  0.000000 9.931897 
1 1 1   12   45   18 o   30.801   14.421   8.1196   25.480   8.1196   25.480   0.0000   0.0000   30.801   14.421  ?   ?  0.000000 14.42090 
1 1 1   12   45   19 o   13.735   6.7251 -11.2817   7.1167 -11.2817   7.1167   0.0000   0.0000   13.735   6.7251  ?   ?  0.000000 6.725106 
1 1 1   12   45   20 o   26.501   10.621   9.0212   9.8099   9.0212   9.8099   0.0000   0.0000   26.501   10.621  ?   ?  0.000000 10.62101 
1 1 1   12   46    0 o   37.693   17.140   38.925   32.387   38.925   32.387   0.0000   0.0000   37.693   17.140  ?   ?  0.000000 17.13977 
1 1 1   12   46    1 o   27.855   11.825   9.6215   13.139   9.6215   13.139   0.0000   0.0000   27.855   11.825  ?   ?  0.000000 11.82473 
1 1 1   12   46    2 o   30.897   12.236   14.778   12.867   14.778   12.867   0.0000   0.0000   30.897   12.236  ?   ?  0.000000 12.23576 
1 1 1   12   46    3 o   41.130   13.314   29.739   14.325   29.739   14.325   0.0000   0.0000   41.130   13.314  ?   ?  0.000000 13.31365 
1 1 1   12   46    4 o   21.760   10.384  -8.5449   14.443  -8.5449   14.443   0.0000   0.0000   21.760   10.384  ?   ?  0.000000 10.38389 
1 1 1   12   46    5 o   33.995   12.591   19.007   13.024   19.007   13.024   0.0000   0.0000   33.995   12.591  ?   ?  0.000000 12.59133 
1 1 1   12   46    6 o   15.561   7.6683 -16.3021   9.7429 -16.3021   9.7429   0.0000   0.0000   15.561   7.6683  ?   ?  0.000000 7.668254 
1 1 1   12   46    7 o   21.695   9.8089  -0.3593   10.425  -0.3593   10.425   0.0000   0.0000   21.695   9.8089  ?   ?  0.000000 9.808872 
1 1 1   12   46    8 o   22.633   10.036   1.6720   10.354   1.6720   10.354   0.0000   0.0000   22.633   10.036  ?   ?  0.000000 10.03609 
1 1 1   12   46    9 f   34.936   15.960   21.886   28.499   21.886   28.499   0.0000   0.0000   34.936   15.960  ?   ?  0.000000 15.95977 
1 1 1   12   46   10 o   24.231   10.336   4.9390   10.122   4.9390   10.122   0.0000   0.0000   24.231   10.336  ?   ?  0.000000 10.33554 
1 1 1   12   46   11 o   23.991   10.625   2.8837   11.570   2.8837   11.570   0.0000   0.0000   23.991   10.625  ?   ?  0.000000 10.62491 
1 1 1   12   46   12 o   29.997   12.027   13.123   12.583   13.123   12.583   0.0000   0.0000   29.997   12.027  ?   ?  0.000000 12.02675 
1 1 1   12   46   13 o   35.036   12.486   20.704   12.638   20.704   12.638   0.0000   0.0000   35.036   12.486  ?   ?  0.000000 12.48550 
1 1 1   12   46   14 o   37.572   13.340   25.521   14.413   25.521   14.413   0.0000   0.0000   37.572   13.340  ?   ?  0.000000 13.33959 
1 1 1   12   46   15 o   20.430   9.4136  -2.1605   10.209  -2.1605   10.209   0.0000   0.0000   20.430   9.4136  ?   ?  0.000000 9.413628 
1 1 1   12   46   16 o   13.132   6.5860 -20.7917   8.5742 -20.7917   8.5742   0.0000   0.0000   13.132   6.5860  ?   ?  0.000000 6.586004 
1 1 1   12   46   17 o   19.061   8.8311  -2.9965   9.1654  -2.9965   9.1654   0.0000   0.0000   19.061   8.8311  ?   ?  0.000000 8.831119 
1 1 1   12   46   18 o   33.348   15.421   22.206   27.749   22.206   27.749   0.0000   0.0000   33.348   15.421  ?   ?  0.000000 15.42085 
1 1 1   12   47    0 o   33.749   15.632   29.727   28.691   29.727   28.691   0.0000   0.0000   33.749   15.632  ?   ?  0.000000 15.63205 
1 1 1   12   47    1 o   28.852   11.971   13.098   12.998   13.098   12.998   0.0000   0.0000   28.852   11.971  ?   ?  0.000000 11.97118 
1 1 1   12   47    2 o   20.976   9.8285  -3.3216   11.874  -3.3216   11.874   0.0000   0.0000   20.976   9.8285  ?   ?  0.000000 9.828515 
1 1 1   12   47    3 o   25.145   11.072   5.9182   12.391   5.9182   12.391   0.0000   0.0000   25.145   11.072  ?   ?  0.000000 11.07180 
1 1 1   12   47    4 o   30.670   14.690   11.728   29.487   11.728   29.487   0.0000   0.0000   30.670   14.690  ?   ?  0.000000 14.69001 
1 1 1   12   47    6 o   17.133   8.1346  -6.3123   8.6381  -6.3123   8.6381   0.0000   0.0000   17.133   8.1346  ?   ?  0.000000 8.134626 
1 1 1   12   47    7 o   20.943   9.2447   1.8298   8.6898   1.8298   8.6898   0.0000   0.0000   20.943   9.2447  ?   ?  0.000000 9.244712 
1 1 1   12   47    8 o   24.062   10.650   4.3091   11.606   4.3091   11.606   0.0000   0.0000   24.062   10.650  ?   ?  0.000000 10.64978 
1 1 1   12   47    9 o   24.699   11.064   4.3959   12.920   4.3959   12.920   0.0000   0.0000   24.699   11.064  ?   ?  0.000000 11.06417 
1 1 1   12   47   10 o   21.625   10.825 -31.6775   22.654 -31.6775   22.654   0.0000   0.0000   21.625   10.825  ?   ?  0.000000 10.82487 
1 1 1   12   47   11 o   23.684   10.675   2.9897   12.237   2.9897   12.237   0.0000   0.0000   23.684   10.675  ?   ?  0.000000 10.67513 
1 1 1   12   47   12 o   19.145   9.1459  -7.3785   11.268  -7.3785   11.268   0.0000   0.0000   19.145   9.1459  ?   ?  0.000000 9.145922 
1 1 1   12   47   13 o   31.322   12.211   17.061   12.642   17.061   12.642   0.0000   0.0000   31.322   12.211  ?   ?  0.000000 12.21077 
1 1 1   12   47   14 o   16.170   7.9870 -16.7628   10.783 -16.7628   10.783   0.0000   0.0000   16.170   7.9870  ?   ?  0.000000 7.987026 
1 1 1   12   47   15 o   20.194   9.6484  -7.1196   12.551  -7.1196   12.551   0.0000   0.0000   20.194   9.6484  ?   ?  0.000000 9.648434 
1 1 1   12   47   16 o   17.370   8.2945  -7.1749   9.2490  -7.1749   9.2490   0.0000   0.0000   17.370   8.2945  ?   ?  0.000000 8.294505 
1 1 1   12   47   17 o   32.705   11.619   18.094   10.937   18.094   10.937   0.0000   0.0000   32.705   11.619  ?   ?  0.000000 11.61908 
1 1 1   12   48    0 o   33.172   15.611   41.970   30.530   41.970   30.530   0.0000   0.0000   33.172   15.611  ?   ?  0.000000 15.61123 
1 1 1   12   48    1 o   28.420   13.959   13.558   31.421   13.558   31.421   0.0000   0.0000   28.420   13.959  ?   ?  0.000000 13.95919 
1 1 1   12   48    2 o   26.711   11.574   11.265   13.075   11.265   13.075   0.0000   0.0000   26.711   11.574  ?   ?  0.000000 11.57364 
1 1 1   12   48    3 o   31.493   11.857   18.625   11.644   18.625   11.644   0.0000   0.0000   31.493   11.857  ?   ?  0.000000 11.85697 
1 1 1   12   48    4 o   32.634   12.419   20.924   12.854   20.924   12.854   0.0000   0.0000   32.634   12.419  ?   ?  0.000000 12.41883 
1 1 1   12   48    5 o   39.393   12.940   30.641   13.507   30.641   13.507   0.0000   0.0000   39.393   12.940  ?   ?  0.000000 12.93974 
1 1 1   12   48    6 o   22.502   10.032   3.7643   10.488   3.7643   10.488   0.0000   0.0000   22.502   10.032  ?   ?  0.000000 10.03168 
1 1 1   12   48    7 o   18.044   8.6425  -6.8961   10.205  -6.8961   10.205   0.0000   0.0000   18.044   8.6425  ?   ?  0.000000 8.642509 
1 1 1   12   48    8 o   17.732   8.5033  -7.1720   9.9452  -7.1720   9.9452   0.0000   0.0000   17.732   8.5033  ?   ?  0.000000 8.503342 
1 1 1   12   48    9 o   21.344   10.033  -2.0891   12.545  -2.0891   12.545   0.0000   0.0000   21.344   10.033  ?   ?  0.000000 10.03300 
1 1 1   12   48   10 o   29.090   11.735   14.727   12.060   14.727   12.060   0.0000   0.0000   29.090   11.735  ?   ?  0.000000 11.73523 
1 1 1   12   48   11 o   29.529   14.172   14.701   27.756   14.701   27.756   0.0000   0.0000   29.529   14.172  ?   ?  0.000000 14.17220 
1 1 1   12   48   12 o   20.385   9.5963  -3.3290   11.551  -3.3290   11.551   0.0000   0.0000   20.385   9.5963  ?   ?  0.000000 9.596271 
1 1 1   12   48   13 o   30.883   12.188   17.304   12.727   17.304   12.727   0.0000   0.0000   30.883   12.188  ?   ?  0.000000 12.18825 
1 1 1   12   49    0 o   22.591   10.499   3.8963   13.111   3.8963   13.111   0.0000   0.0000   22.591   10.499  ?   ?  0.000000 10.49944 
1 1 1   12   49    1 o   25.868   12.747   7.1303   26.905   7.1303   26.905   0.0000   0.0000   25.868   12.747  ?   ?  0.000000 12.74695 
1 1 1   12   49    2 o   32.486   15.373   45.529   30.367   45.529   30.367   0.0000   0.0000   32.486   15.373  ?   ?  0.000000 15.37341 
1 1 1   12   49    3 o   25.235   10.688   10.187   10.691   10.187   10.691   0.0000   0.0000   25.235   10.688  ?   ?  0.000000 10.68762 
1 1 1   12   49    4 o   25.639   10.701   10.703   10.474   10.703   10.474   0.0000   0.0000   25.639   10.701  ?   ?  0.000000 10.70088 
1 1 1   12   49    5 o   24.958   11.126   8.6228   12.897   8.6228   12.897   0.0000   0.0000   24.958   11.126  ?   ?  0.000000 11.12565 
1 1 1   12   49    6 o   37.484   12.781   29.107   13.161   29.107   13.161   0.0000   0.0000   37.484   12.781  ?   ?  0.000000 12.78053 
1 1 1   12   49    7 o   27.861   11.785   14.090   12.972   14.090   12.972   0.0000   0.0000   27.861   11.785  ?   ?  0.000000 11.78502 
1 1 1   12   49    8 o   34.389   16.197   50.193   32.976   50.193   32.976   0.0000   0.0000   34.389   16.197  ?   ?  0.000000 16.19660 
1 1 1   12   49    9 o   17.337   8.3429  -7.3783   9.7658  -7.3783   9.7658   0.0000   0.0000   17.337   8.3429  ?   ?  0.000000 8.342943 
1 1 1   13  -42    4 o   12.927   6.3394 -12.1356   6.4028 -18.0275   8.3548  -3.7507   9.9669   14.101   6.9772   21.209   9.5899 -7.107515 11.85951 
1 1 1   13  -42    5 o   20.719   8.9342   0.2476   7.7172  -3.1783   10.131   4.9844   11.912   21.653   9.7405   27.771   11.486 -6.117792 15.05995 
1 1 1   13  -42    6 o   61.030   8.5475   46.218   11.631   49.402   15.384   41.971   17.771   61.470   11.335   54.768   14.078 6.702412 18.07369 
1 1 1   13  -42    7 o   59.289   11.765   46.531   15.426   46.531   15.426   0.0000   0.0000   59.289   11.765  ?   ?  0.000000 11.76502 
1 1 1   13  -42    8 o   33.105   12.694   12.062   13.497   12.062   13.497   0.0000   0.0000   33.105   12.694  ?   ?  0.000000 12.69412 
1 1 1   13  -42    9 o   29.636   10.628   10.206   9.1712   4.2040   11.761   19.519   14.649   27.083   11.324   38.542   13.468 -11.45846 17.59617 
1 1 1   13  -42   10 o   39.003   13.897   20.052   15.656   0.0000   0.0000   20.052   15.656  ?   ?    39.003   13.897 0.000000 13.89698 
1 1 1   13  -42   11 o   57.863   10.182   43.182   13.014   61.076   18.145   24.229   18.674   67.572   12.161   41.966   15.150 25.60600 19.42718 
1 1 1   13  -42   12 o   37.871   13.824   18.570   15.605   0.0000   0.0000   18.570   15.605  ?   ?    37.871   13.824 0.000000 13.82363 
1 1 1   13  -42   14 o   31.839   11.385   12.354   10.518  -4.3544   15.272   27.428   14.506   25.865   11.765   44.213   13.262 -18.34753 17.72826 
1 1 1   13  -42   15 o   44.756   11.173   26.931   11.427   37.975   16.731   17.276   15.644   51.485   13.867   36.821   13.769 14.66441 19.54156 
1 1 1   13  -42   16 o   29.200   11.935   7.1490   12.668   0.0000   0.0000   7.1490   12.668  ?   ?    29.200   11.935 0.000000 11.93544 
1 1 1   13  -42   17 o   44.921   11.218   27.289   11.517   27.113   17.130   27.435   15.558   43.258   14.582   43.726   13.846 -0.4679108 20.10858 
1 1 1   13  -42   18 o   59.961   9.7610   46.475   12.956   59.024   18.863   35.267   17.826   64.965   13.118   48.696   14.723 16.26847 19.71916 
1 1 1   13  -41    0 o   23.955   10.059   2.3100   9.3422   8.8823   12.896  -4.9468   13.551   31.038   12.263   24.529   11.127 6.509274 16.55893 
1 1 1   13  -41    1 o   38.011   13.777   17.838   15.462   0.0000   0.0000   17.838   15.462  ?   ?    38.011   13.777 0.000000 13.77727 
1 1 1   13  -41    2 o   45.556   15.131   28.650   18.452   0.0000   0.0000   28.650   18.452  ?   ?    45.556   15.131 0.000000 15.13076 
1 1 1   13  -41    3 o   51.933   9.8548   34.287   11.303   27.796   14.892   43.108   17.361   45.219   13.407   56.142   13.629 -10.92305 19.11761 
1 1 1   13  -41    4 o   48.108   9.8164   29.514   10.459   8.3190   14.328   53.691   15.303   31.510   12.762   64.785   10.675 -33.27508 16.63859 
1 1 1   13  -41    5 o   73.216   8.0476   65.439   13.285   59.134   17.040   75.211   21.214   67.575   11.406   75.374   12.730 -7.799751 17.09226 
1 1 1   13  -41    6 o   42.605   10.191   23.427   9.8198   25.347   12.991   20.868   14.999   43.528   12.413   39.943   13.643 3.584938 18.44509 
1 1 1   13  -41    7 o   19.747   8.7993  -2.1287   8.0592  -2.6886   10.180  -1.1887   13.191   21.994   9.8391   25.726   11.372 -3.731678 15.03728 
1 1 1   13  -41    8 o   72.752   11.485   68.606   18.519   68.606   18.519   0.0000   0.0000   72.752   11.485  ?   ?  0.000000 11.48468 
1 1 1   13  -41    9 o   47.152   12.553   30.007   13.808   30.007   13.808   0.0000   0.0000   47.152   12.553  ?   ?  0.000000 12.55261 
1 1 1   13  -41   10 o   43.878   11.745   25.631   12.047   37.551   17.670   15.278   16.467   51.701   14.385   36.502   14.015 15.19943 20.08376 
1 1 1   13  -41   11 o   79.996   8.3546   78.628   15.096   90.860   20.813   65.052   21.927   84.037   11.073   68.363   14.444 15.67400 18.20032 
1 1 1   13  -41   12 o   92.419   11.163  110.089   23.171  110.089   23.171   0.0000   0.0000   92.419   11.163  ?   ?  0.000000 11.16265 
1 1 1   13  -41   13 o   76.845   8.4341   72.878   14.614   60.348   20.373   86.160   20.975   66.013   13.902   81.221   11.594 -15.20775 18.10211 
1 1 1   13  -41   14 o   43.200   14.374   25.983   16.651   0.0000   0.0000   25.983   16.651  ?   ?    43.200   14.374 0.000000 14.37414 
1 1 1   13  -41   15 o   62.128   13.199   53.093   18.218   0.0000   0.0000   53.093   18.218  ?   ?    62.128   13.199 0.000000 13.19890 
1 1 1   13  -41   16 o   69.612   8.8549   60.674   13.811   78.372   20.165   45.035   18.956   76.893   11.817   55.852   14.632 21.04081 18.80821 
1 1 1   13  -41   17 o   91.041   7.7674  101.615   16.056  102.032   22.863  101.208   22.554   87.860   11.637   87.628   11.505 0.2320557 16.36438 
1 1 1   13  -41   18 o   39.205   11.351   20.733   10.785  -0.4856   16.688   35.952   14.134   28.340   12.643   51.151   12.221 -22.81126 17.58398 
1 1 1   13  -41   19 o   34.304   11.700   15.341   11.029   35.199   16.535  -0.5764   14.804   49.248   13.991   26.834   11.944 22.41368 18.39570 
1 1 1   13  -41   20 o   31.431   13.082   8.3667   15.590   8.3667   15.590   0.0000   0.0000   31.431   13.082  ?   ?  0.000000 13.08171 
1 1 1   13  -41   21 o   44.677   14.795   29.726   17.646   29.726   17.646   0.0000   0.0000   44.677   14.795  ?   ?  0.000000 14.79509 
1 1 1   13  -41   22 o   27.357   12.134   0.4987   15.146   0.4987   15.146   0.0000   0.0000   27.357   12.134  ?   ?  0.000000 12.13404 
1 1 1   13  -40    0 o   75.879   8.5186   70.352   14.562   65.633   19.133   76.850   22.451   71.077   12.181   76.177   13.342 -5.100388 18.06595 
1 1 1   13  -40    1 o   56.243   9.6673   39.674   12.015   36.025   15.247   45.652   19.518   51.970   12.867   57.515   14.737 -5.545719 19.56394 
1 1 1   13  -40    2 o   89.489   7.9546   96.783   16.149  101.952   21.827   90.532   24.003   89.990   10.796   83.122   13.024 6.868233 16.91666 
1 1 1   13  -40    3 o   56.637   15.113   44.523   19.986   0.0000   0.0000   44.523   19.986  ?   ?    56.637   15.113 0.000000 15.11284 
1 1 1   13  -40    5 o   37.731   13.312   17.437   14.334   0.0000   0.0000   17.437   14.334  ?   ?    37.731   13.312 0.000000 13.31168 
1 1 1   13  -40    6 o   77.931   8.1645   73.639   14.370   51.840   18.590  106.004   22.651   62.417   13.393   91.762   10.986 -29.34406 17.32215 
1 1 1   13  -40    7 o   40.964   10.935   21.631   10.460   26.996   13.789   14.358   16.053   45.172   12.758   36.341   13.867 8.830250 18.84265 
1 1 1   13  -40    8 f   45.877   10.434   26.922   10.725   28.963   14.014   24.038   16.663   46.736   12.736   42.829   14.382 3.906658 19.21025 
1 1 1   13  -40    9 o   50.931   10.623   33.163   12.000   35.377   16.697   30.796   17.259   51.098   13.892   47.596   14.507 3.502460 20.08541 
1 1 1   13  -40   10 f   40.431   13.860   20.943   15.483   20.943   15.483   0.0000   0.0000   40.431   13.860  ?   ?  0.000000 13.86023 
1 1 1   13  -40   11 o   21.980   10.302 -10.7760   13.064 -10.7760   13.064   0.0000   0.0000   21.980   10.302  ?   ?  0.000000 10.30240 
1 1 1   13  -40   12 o   46.541   10.991   28.080   11.537   36.647   16.375   19.637   16.258   51.987   13.590   39.588   14.155 12.39919 19.62315 
1 1 1   13  -40   13 o   71.118   8.7834   62.253   14.016   71.115   19.712   53.190   19.934   74.006   12.031   62.330   14.261 11.67655 18.65792 
1 1 1   13  -40   14 o   36.769   13.467   16.220   14.830   0.0000   0.0000   16.220   14.830  ?   ?    36.769   13.467 0.000000 13.46746 
1 1 1   13  -40   15 o   33.976   12.822   12.863   13.635   0.0000   0.0000   12.863   13.635  ?   ?    33.976   12.822 0.000000 12.82222 
1 1 1   13  -40   16 o   66.762   12.598   59.338   18.574   0.0000   0.0000   59.338   18.574  ?   ?    66.762   12.598 0.000000 12.59819 
1 1 1   13  -40   17 o   78.946   11.055   80.363   19.460   80.363   19.460   0.0000   0.0000   78.946   11.055  ?   ?  0.000000 11.05523 
1 1 1   13  -40   18 o   33.496   11.290   14.145   10.267   8.0507   15.830   18.572   13.490   31.964   13.232   37.692   12.937 -5.728605 18.50529 
1 1 1   13  -40   19 o   25.150   10.386   3.9490   9.7199   10.499   15.223  -0.5596   12.630   32.838   13.206   25.273   11.151 7.564688 17.28448 
1 1 1   13  -40   20 o   41.604   11.543   23.372   11.395   39.918   17.303   10.699   15.143   52.827   14.046   32.780   13.176 20.04766 19.25885 
1 1 1   13  -40   21 o   37.149   10.953   18.400   9.9617   19.908   16.667   17.562   12.426   38.648   14.256   36.398   12.418 2.249805 18.90639 
1 1 1   13  -40   22 o   36.152   14.006   16.139   16.552   16.139   16.552   0.0000   0.0000   36.152   14.006  ?   ?  0.000000 14.00608 
1 1 1   13  -40   23 o   27.151   12.119  -0.4925   15.352  -0.4925   15.352   0.0000   0.0000   27.151   12.119  ?   ?  0.000000 12.11861 
1 1 1   13  -39    0 o   29.140   11.999   5.1670   12.923   5.1670   12.923   0.0000   0.0000   29.140   11.999  ?   ?  0.000000 11.99880 
1 1 1   13  -39    1 o  122.084   7.5113  177.619   20.920  170.599   27.697  186.944   31.923  117.635   10.377  122.191   11.533 -4.555588 15.51388 
1 1 1   13  -39    2 o   95.441   7.5491  108.776   16.383  106.559   21.681  111.726   25.010   92.853   10.362   94.083   11.859 -1.230438 15.74832 
1 1 1   13  -39    3 o  125.182   7.2953  186.179   20.845  195.425   27.722  174.152   31.619  126.644   9.6206  117.720   11.879 8.923950 15.28596 
1 1 1   13  -39    4 o   49.268   13.549   32.063   15.778   0.0000   0.0000   32.063   15.778  ?   ?    49.268   13.549 0.000000 13.54894 
1 1 1   13  -39    5 o   67.193   14.448   60.093   21.593   0.0000   0.0000   60.093   21.593  ?   ?    67.193   14.448 0.000000 14.44800 
1 1 1   13  -39    6 o   70.701   8.4388   60.570   13.408   77.185   17.938   39.536   20.183   79.041   10.132   53.866   15.508 25.17521 18.52451 
1 1 1   13  -39    7 o   35.768   10.342   16.066   8.9587   8.4594   10.867   32.207   15.829   29.803   11.400   49.333   13.572 -19.53055 17.72447 
1 1 1   13  -39    8 o   31.846   11.363   11.393   10.470   18.764   14.734   3.8746   14.881   39.094   13.516   30.017   12.656 9.076952 18.51599 
1 1 1   13  -39    9 o   22.169   9.8699  -2.6536   10.116   2.1499   15.692  -6.0694   13.233   29.791   12.792   24.026   10.937 5.765350 16.83008 
1 1 1   13  -39   10 o   78.341   11.824   78.013   20.575   78.013   20.575   0.0000   0.0000   78.341   11.824  ?   ?  0.000000 11.82428 
1 1 1   13  -39   11 o   34.489   13.368   11.796   15.085   11.796   15.085   0.0000   0.0000   34.489   13.368  ?   ?  0.000000 13.36845 
1 1 1   13  -39   13 o   47.141   11.173   28.649   11.888   36.852   16.898   20.609   16.729   52.340   13.864   40.649   14.377 11.69106 19.97306 
1 1 1   13  -39   14 o   58.017   9.5486   41.933   12.258   33.123   17.810   49.863   16.898   49.320   14.671   61.862   12.348 -12.54182 19.17603 
1 1 1   13  -39   15 o   64.336   12.612   54.216   17.935   0.0000   0.0000   54.216   17.935  ?   ?    64.336   12.612 0.000000 12.61178 
1 1 1   13  -39   16 o   44.612   13.550   26.605   15.075   0.0000   0.0000   26.605   15.075  ?   ?    44.612   13.550 0.000000 13.54989 
1 1 1   13  -39   17 o   71.818   12.081   66.954   19.185   0.0000   0.0000   66.954   19.185  ?   ?    71.818   12.081 0.000000 12.08123 
1 1 1   13  -39   18 o   65.068   9.0481   52.489   13.132   61.042   19.468   45.349   17.788   67.749   13.008   57.767   13.650 9.981792 18.85556 
1 1 1   13  -39   19 o   32.377   11.189   12.667   10.098   12.123   15.603   13.058   13.246   34.424   13.523   33.937   12.673 0.4868507 18.53310 
1 1 1   13  -39   20 o   43.570   10.566   24.731   10.444   25.388   14.788   24.077   14.752   43.203   13.475   42.197   13.497 1.006054 19.07163 
1 1 1   13  -39   21 o   75.359   8.2981   69.895   14.099   69.215   20.663   70.488   19.285   71.592   13.072   73.186   11.903 -1.594078 17.67917 
1 1 1   13  -39   22 o   51.150   14.706   37.765   18.161   37.765   18.161   0.0000   0.0000   51.150   14.706  ?   ?  0.000000 14.70552 
1 1 1   13  -39   23 o   51.486   14.645   38.644   18.106   38.644   18.106   0.0000   0.0000   51.486   14.645  ?   ?  0.000000 14.64545 
1 1 1   13  -39   24 o   30.157   12.795   5.8416   15.371   5.8416   15.371   0.0000   0.0000   30.157   12.795  ?   ?  0.000000 12.79545 
1 1 1   13  -39   25 o   73.650   13.290   76.038   21.613   76.038   21.613   0.0000   0.0000   73.650   13.290  ?   ?  0.000000 13.28966 
1 1 1   13  -38    1 o  123.275   10.083  185.196   28.247  185.196   28.247   0.0000   0.0000  123.275   10.083  ?   ?  0.000000 10.08346 
1 1 1   13  -38    2 f   46.768   10.284   27.479   10.725   25.926   14.180   29.554   16.395   44.808   13.028   47.527   14.061 -2.718185 19.16863 
1 1 1   13  -38    3 o   61.639   9.2331   46.493   12.646   49.961   17.371   42.582   18.445   62.390   12.580   56.756   14.210 5.634602 18.97820 
1 1 1   13  -38    4 o   72.970   12.645   67.926   20.386   0.0000   0.0000   67.926   20.386  ?   ?    72.970   12.645 0.000000 12.64453 
1 1 1   13  -38    5 o   52.869   14.148   36.912   17.484   0.0000   0.0000   36.912   17.484  ?   ?    52.869   14.148 0.000000 14.14771 
1 1 1   13  -38    6 o   32.475   13.298   6.9991   15.762   0.0000   0.0000   6.9991   15.762  ?   ?    32.475   13.298 0.000000 13.29838 
1 1 1   13  -38    7 o   25.692   9.6842   6.1872   7.7726   2.8753   9.3836   13.426   13.873   24.678   10.199   35.228   13.005 -10.54968 16.52721 
1 1 1   13  -38    8 o  108.747   7.0033  139.883   17.366  134.656   22.698  147.263   26.969  105.335   9.5017  109.248   10.914 -3.913124 14.47091 
1 1 1   13  -38    9 o   40.657   14.598   19.639   17.311   19.639   17.311   0.0000   0.0000   40.657   14.598  ?   ?  0.000000 14.59846 
1 1 1   13  -38   10 o   34.676   11.577   14.437   10.800   36.664   15.150  -8.5231   15.398   53.178   12.619   25.337   11.633 27.84039 17.16296 
1 1 1   13  -38   11 o   40.303   13.782   20.038   15.308   0.0000   0.0000   20.038   15.308  ?   ?    40.303   13.782 0.000000 13.78240 
1 1 1   13  -38   12 o  110.245   10.905  150.495   27.200   0.0000   0.0000  150.495   27.200  ?   ?   110.245   10.905 0.000000 10.90533 
1 1 1   13  -38   13 o   79.491   11.850   79.973   20.935   79.973   20.935   0.0000   0.0000   79.491   11.850  ?   ?  0.000000 11.84971 
1 1 1   13  -38   14 o   23.680   9.9880   1.6605   9.2749   28.776   15.610 -13.1347   11.531   46.686   13.696   19.643   9.3467 27.04332 16.58157 
1 1 1   13  -38   15 o   25.666   10.493   3.9186   9.7920   20.228   15.111  -7.8866   12.856   40.177   13.695   22.922   10.563 17.25477 17.29489 
1 1 1   13  -38   16 o   40.550   11.499   21.166   11.179   34.154   16.900   11.063   14.905   50.401   14.085   33.920   13.249 16.48030 19.33672 
1 1 1   13  -38   17 o   74.411   8.2670   67.193   13.864   70.248   20.182   64.464   19.079   73.728   12.379   70.669   12.219 3.059227 17.39367 
1 1 1   13  -38   18 o   40.796   13.310   21.562   14.302   0.0000   0.0000   21.562   14.302  ?   ?    40.796   13.310 0.000000 13.31014 
1 1 1   13  -38   19 o   49.104   10.393   30.798   11.334   58.740   18.073   12.688   14.550   67.209   12.179   34.531   13.195 32.67828 17.95655 
1 1 1   13  -38   20 o   19.238   8.8675  -5.8722   9.0694  -5.0531   14.638  -6.3827   11.555   25.561   11.583   21.960   10.081 3.601608 15.35564 
1 1 1   13  -38   21 o   68.922   8.7154   58.501   13.463   71.840   19.842   47.121   18.327   74.311   12.061   58.793   13.831 15.51826 18.35075 
1 1 1   13  -38   22 o   45.281   10.385   26.492   10.550   35.540   17.206   21.040   13.356   50.584   14.239   39.951   12.849 10.63317 19.17872 
1 1 1   13  -38   23 o   56.707   8.8665   40.160   11.149   28.310   18.167   47.320   14.121   45.059   15.015   60.695   10.530 -15.63617 18.33938 
1 1 1   13  -38   24 o   68.514   13.471   64.272   20.404   64.272   20.404   0.0000   0.0000   68.514   13.471  ?   ?  0.000000 13.47134 
1 1 1   13  -38   25 o   48.142   14.874   33.697   18.068   33.697   18.068   0.0000   0.0000   48.142   14.874  ?   ?  0.000000 14.87420 
1 1 1   13  -38   26 o   57.139   14.527   47.566   19.068   47.566   19.068   0.0000   0.0000   57.139   14.527  ?   ?  0.000000 14.52711 
1 1 1   13  -37    0 o   76.204   8.1974   69.571   14.095   78.490   19.029   58.726   20.982   79.866   10.659   67.234   14.066 12.63184 17.64838 
1 1 1   13  -37    2 o  102.987   10.258  129.050   23.897  129.050   23.897   0.0000   0.0000  102.987   10.258  ?   ?  0.000000 10.25821 
1 1 1   13  -37    4 o   19.201   8.4939  -1.9505   7.3740   13.539   12.131 -11.0271   9.2865   34.695   12.246   17.671   8.4026 17.02450 14.85127 
1 1 1   13  -37    5 o   42.575   9.9950   22.592   9.5872   17.960   12.091   30.437   15.734   38.288   12.216   48.590   13.594 -10.30246 18.27671 
1 1 1   13  -37    6 o   64.985   7.8367   50.491   11.439   35.457   14.476   75.495   18.667   52.798   12.204   78.434   10.657 -25.63577 16.20245 
1 1 1   13  -37    8 o   35.288   13.347   12.437   14.792   0.0000   0.0000   12.437   14.792  ?   ?    35.288   13.347 0.000000 13.34679 
1 1 1   13  -37    9 o   51.599   9.0916   32.577   10.362   12.137   12.963   68.749   17.244   34.066   12.572   74.923   10.313 -40.85667 16.26078 
1 1 1   13  -37   10 o   39.634   13.792   18.571   15.355   0.0000   0.0000   18.571   15.355  ?   ?    39.634   13.792 0.000000 13.79249 
1 1 1   13  -37   11 o   34.006   11.367   13.631   10.410   4.9605   15.116   21.452   14.357   31.092   12.906   41.481   13.320 -10.38968 18.54659 
1 1 1   13  -37   12 o   55.056   9.8676   37.427   11.997   15.432   17.123   58.636   16.814   38.221   14.381   68.686   11.053 -30.46575 18.13764 
1 1 1   13  -37   13 o   29.122   11.231   7.5312   10.608   18.516   15.547  -2.0377   14.510   39.545   13.870   27.157   11.969 12.38798 18.32043 
1 1 1   13  -37   14 o   85.019   11.492   90.016   21.825   90.016   21.825   0.0000   0.0000   85.019   11.492  ?   ?  0.000000 11.49208 
1 1 1   13  -37   15 o   42.265   14.277   22.279   16.419   22.279   16.419   0.0000   0.0000   42.265   14.277  ?   ?  0.000000 14.27656 
1 1 1   13  -37   16 o  113.718   7.2930  153.376   18.912  173.379   26.946  133.957   26.549  119.262   9.9465  103.817   11.340 15.44479 15.08371 
1 1 1   13  -37   17 o   56.128   9.6551   39.035   11.975   31.417   17.945   45.151   16.080   48.615   14.787   59.249   12.244 -10.63367 19.19772 
1 1 1   13  -37   18 o   26.563   10.436   5.7534   9.2932 -15.4140   15.398   17.882   11.655   23.070   10.926   37.751   11.988 -14.68114 16.22036 
1 1 1   13  -37   20 o   34.267   12.727   12.929   13.323   0.0000   0.0000   12.929   13.323  ?   ?    34.267   12.727 0.000000 12.72713 
1 1 1   13  -37   21 o   31.291   11.417   10.819   10.642   46.201   16.365 -15.1041   14.008   59.383   12.421   21.645   10.300 37.73862 16.13637 
1 1 1   13  -37   22 o   63.636   9.0203   50.075   12.791   55.329   18.942   45.671   17.341   64.427   13.267   58.394   13.258 6.033447 18.75633 
1 1 1   13  -37   23 o   62.780   9.1162   48.946   12.737   62.783   19.225   38.122   17.004   69.037   12.612   52.779   13.874 16.25713 18.74941 
1 1 1   13  -37   24 o   21.704   9.4010   0.0014   8.6213   5.5927   15.158  -2.6719   10.482   30.614   12.832   22.363   9.9954 8.250372 16.26548 
1 1 1   13  -37   25 o   33.628   11.011   14.227   9.7832   14.587   16.561   14.034   12.125   36.177   14.011   34.128   12.222 2.049129 18.59290 
1 1 1   13  -37   26 o   18.228   8.7873 -14.7271   10.948 -14.7271   10.948   0.0000   0.0000   18.228   8.7873  ?   ?  0.000000 8.787280 
1 1 1   13  -37   27 o   22.322   9.6558   0.4805   9.0700   0.4805   9.0700   0.0000   0.0000   22.322   9.6558  ?   ?  0.000000 9.655808 
1 1 1   13  -36    0 o  126.690   7.2418  188.836   20.945  179.998   27.584  200.870   32.188  122.313   9.9225  128.549   11.029 -6.236481 14.83555 
1 1 1   13  -36    1 o   58.705   8.1576   41.347   10.682   49.210   15.058   33.380   15.157   63.189   10.781   51.180   12.919 12.00888 16.82666 
1 1 1   13  -36    2 o  121.351   9.8301  176.754   27.112  176.754   27.112   0.0000   0.0000  121.351   9.8301  ?   ?  0.000000 9.830055 
1 1 1   13  -36    3 o   26.349   11.211   1.1164   11.857   1.1164   11.857   0.0000   0.0000   26.349   11.211  ?   ?  0.000000 11.21112 
1 1 1   13  -36    4 o   84.865   6.9501   84.723   13.403   86.368   18.109   82.729   19.931   84.780   9.4796   82.396   10.813 2.384674 14.37969 
1 1 1   13  -36    5 o  138.468   6.8274  224.452   21.605  222.530   29.046  226.833   32.326  136.649   9.3281  137.377   10.340 -0.7278900 13.92611 
1 1 1   13  -36    6 o   87.720   9.3466   92.222   18.506   92.222   18.506   0.0000   0.0000   87.720   9.3466  ?   ?  0.000000 9.346607 
1 1 1   13  -36    7 o   72.984   7.7104   63.158   12.706   49.823   16.436   82.960   20.029   63.324   11.755   82.535   10.848 -19.21146 15.99554 
1 1 1   13  -36    8 o   30.175   12.451   4.5150   13.956   0.0000   0.0000   4.5150   13.956  ?   ?    30.175   12.451 0.000000 12.45142 
1 1 1   13  -36    9 o  113.547   10.922  156.176   28.081   0.0000   0.0000  156.176   28.081  ?   ?   113.547   10.922 0.000000 10.92241 
1 1 1   13  -36   10 o   34.823   10.335   14.774   8.8457   17.469   10.871   9.4951   15.218   37.792   11.512   33.956   13.350 3.835670 17.62796 
1 1 1   13  -36   11 o   78.250   7.3646   72.368   13.055   63.704   16.789   85.620   20.764   72.278   10.435   83.678   11.098 -11.40001 15.23277 
1 1 1   13  -36   12 o   50.868   10.502   32.072   11.840   29.921   16.996   34.101   16.504   48.407   14.315   51.570   13.721 -3.162979 19.82915 
1 1 1   13  -36   13 o   58.006   9.8914   41.193   12.682   53.457   18.208   29.637   17.674   65.118   12.653   48.168   14.680 16.94963 19.38014 
1 1 1   13  -36   14 o   29.525   10.966   8.5648   9.8904   3.2949   15.291   12.356   12.969   30.517   12.845   34.330   12.591 -3.812923 17.98698 
1 1 1   13  -36   15 o  141.475   10.214  241.679   32.902  241.679   32.902   0.0000   0.0000  141.475   10.214  ?   ?  0.000000 10.21368 
1 1 1   13  -36   16 o   49.944   14.679   32.447   17.917   32.447   17.917   0.0000   0.0000   49.944   14.679  ?   ?  0.000000 14.67929 
1 1 1   13  -36   17 o   20.667   9.0216  -1.0670   8.0690  -2.5527   15.337  -0.4984   9.4883   27.731   12.259   22.757   9.8599 4.973547 15.73248 
1 1 1   13  -36   18 o   82.046   11.818   84.202   21.588   84.202   21.588   0.0000   0.0000   82.046   11.818  ?   ?  0.000000 11.81831 
1 1 1   13  -36   19 o   51.298   9.6659   32.633   10.950   44.684   15.454   20.482   15.518   59.306   11.782   40.790   13.878 18.51623 18.20510 
1 1 1   13  -36   20 o   45.416   12.314   26.656   13.141   0.0000   0.0000   26.656   13.141  ?   ?    45.416   12.314 0.000000 12.31416 
1 1 1   13  -36   21 o   33.833   12.632   12.162   13.158   0.0000   0.0000   12.162   13.158  ?   ?    33.833   12.632 0.000000 12.63199 
1 1 1   13  -36   22 o   36.303   11.479   16.505   10.697   40.227   16.410  -1.0217   14.105   55.177   13.159   26.967   11.845 28.20991 17.70513 
1 1 1   13  -36   23 f   45.911   9.8658   26.667   10.074   33.862   14.911   20.623   13.665   50.546   12.844   40.059   13.006 10.48730 18.27895 
1 1 1   13  -36   24 o   55.275   8.6556   37.709   10.608   35.575   15.553   39.566   14.506   51.533   13.130   55.080   11.841 -3.547153 17.68053 
1 1 1   13  -36   25 o   20.843   9.0557  -0.3365   8.0494 -21.1939   14.234   9.4687   9.7597   20.190   9.8013   29.589   10.910 -9.399565 14.66644 
1 1 1   13  -36   26 o   63.628   7.6925   49.283   10.993   52.130   16.118   46.807   15.032   63.325   11.527   60.046   11.336 3.278172 16.16720 
1 1 1   13  -36   27 o   55.741   12.188   41.377   15.140   41.377   15.140   0.0000   0.0000   55.741   12.188  ?   ?  0.000000 12.18839 
1 1 1   13  -36   28 o   26.848   11.172   4.2749   11.366   4.2749   11.366   0.0000   0.0000   26.848   11.172  ?   ?  0.000000 11.17190 
1 1 1   13  -36   29 o   29.366   11.627   8.1696   11.617   8.1696   11.617   0.0000   0.0000   29.366   11.627  ?   ?  0.000000 11.62712 
1 1 1   13  -35    0 o   32.867   10.134   12.911   8.3925   27.646   12.281   0.0001   11.496   47.068   11.485   25.442   10.937 21.62626 15.85898 
1 1 1   13  -35    1 o   76.409   7.4278   68.864   12.847   67.558   17.463   70.403   18.967   74.654   10.493   75.947   11.232 -1.293442 15.37088 
1 1 1   13  -35    2 o  128.631   6.8757  193.368   20.201  201.212   27.238  183.779   30.116  130.257   9.1806  123.706   10.725 6.550301 14.11795 
1 1 1   13  -35    3 o   39.416   10.860   19.134   10.126   19.134   10.126   0.0000   0.0000   39.416   10.860  ?   ?  0.000000 10.85983 
1 1 1   13  -35    4 o   30.028   10.908   9.1159   9.6989   9.1159   9.6989   0.0000   0.0000   30.028   10.908  ?   ?  0.000000 10.90759 
1 1 1   13  -35    5 o   37.677   11.052   17.305   10.164   17.305   10.164   0.0000   0.0000   37.677   11.052  ?   ?  0.000000 11.05157 
1 1 1   13  -35    6 o   43.177   8.5808   22.626   8.1941   29.369   10.843   13.646   12.512   48.970   9.9970   35.344   12.440 13.62650 15.95879 
1 1 1   13  -35    7 o   79.594   7.1528   74.436   12.912   81.447   16.475   63.271   20.790   82.781   8.8170   71.255   13.214 11.52531 15.88546 
1 1 1   13  -35    8 o   67.236   12.992   56.350   19.301   0.0000   0.0000   56.350   19.301  ?   ?    67.236   12.992 0.000000 12.99232 
1 1 1   13  -35    9 o   97.730   11.158  115.401   24.551   0.0000   0.0000  115.401   24.551  ?   ?    97.730   11.158 0.000000 11.15820 
1 1 1   13  -35   10 o   34.826   13.429   10.654   15.164   0.0000   0.0000   10.654   15.164  ?   ?    34.826   13.429 0.000000 13.42899 
1 1 1   13  -35   11 o   42.264   9.9298   21.989   9.4565   24.951   11.848   16.789   15.697   44.792   11.485   39.068   13.916 5.723988 18.04291 
1 1 1   13  -35   12 o  102.117   6.9239  122.111   16.113  122.408   21.225  121.708   24.753  101.420   9.2303  100.398   10.931 1.021988 14.30709 
1 1 1   13  -35   13 o  117.215   7.3038  161.164   19.528  181.208   27.369  140.376   27.873  123.238   9.7673  107.561   11.481 15.67682 15.07363 
1 1 1   13  -35   14 o   42.845   11.174   22.840   11.088   26.883   16.710   19.660   14.820   46.379   14.300   40.675   13.562 5.703999 19.70823 
1 1 1   13  -35   15 o   21.615   9.5135  -1.9823   9.1395  -2.8360   14.674  -1.4413   11.682   27.235   12.018   24.855   10.852 2.380316 16.19286 
1 1 1   13  -35   16 o   51.682   10.382   32.981   11.873   45.412   17.861   23.139   15.892   59.753   13.373   43.387   14.021 16.36557 19.37622 
1 1 1   13  -35   17 o   75.153   12.505   70.521   20.788   70.521   20.788   0.0000   0.0000   75.153   12.505  ?   ?  0.000000 12.50506 
1 1 1   13  -35   18 o   67.922   13.361   58.665   20.063   58.665   20.063   0.0000   0.0000   67.922   13.361  ?   ?  0.000000 13.36143 
1 1 1   13  -35   19 o   88.103   7.4246   91.868   14.856  113.031   20.829   69.957   21.195   96.862   9.5025   74.440   12.887 22.42273 16.01129 
1 1 1   13  -35   20 o   70.778   8.6146   60.302   13.690   75.708   20.305   47.461   18.537   77.970   11.722   60.572   13.675 17.39734 18.01134 
1 1 1   13  -35   21 o   87.232   7.4902   90.408   14.834   92.493   22.381   88.774   19.810   86.196   11.622   85.099   10.368 1.096825 15.57485 
1 1 1   13  -35   22 o  120.274   9.9584  176.112   27.212   0.0000   0.0000  176.112   27.212  ?   ?   120.274   9.9584 0.000000 9.958373 
1 1 1   13  -35   23 o   63.861   11.575   51.725   16.322   0.0000   0.0000   51.725   16.322  ?   ?    63.861   11.575 0.000000 11.57549 
1 1 1   13  -35   24 o   41.852   10.875   22.390   10.527   35.248   17.216   14.712   13.304   51.294   14.171   35.663   12.799 15.63156 19.09524 
1 1 1   13  -35   25 o   25.858   9.4279   6.9712   7.2554   2.7058   11.560   9.7434   9.3194   26.493   11.161   29.734   10.707 -3.241215 15.46652 
1 1 1   13  -35   26 o   15.932   7.5007  -7.0420   7.0600  -3.6467   10.487  -9.8563   9.5475   21.998   9.9017   18.258   8.6340 3.740536 13.13737 
1 1 1   13  -35   27 f   27.012   9.7572   7.9424   7.7468   17.049   12.077   1.5753   10.098   36.700   12.242   24.285   10.340 12.41434 16.02471 
1 1 1   13  -35   28 o   27.564   11.411   4.6576   11.773   4.6576   11.773   0.0000   0.0000   27.564   11.411  ?   ?  0.000000 11.41105 
1 1 1   13  -35   29 o   24.729   10.738   0.4708   11.306   0.4708   11.306   0.0000   0.0000   24.729   10.738  ?   ?  0.000000 10.73808 
1 1 1   13  -35   30 o   72.842   10.196   67.695   16.560   67.695   16.560   0.0000   0.0000   72.842   10.196  ?   ?  0.000000 10.19572 
1 1 1   13  -34    0 o   58.471   8.2157   40.751   10.709   50.720   15.117   30.709   15.172   64.637   10.567   49.532   13.145 15.10473 16.86600 
1 1 1   13  -34    1 o   75.903   7.0395   67.588   12.109   75.908   16.175   56.979   18.265   79.930   8.9829   68.085   12.148 11.84525 15.10848 
1 1 1   13  -34    2 o   58.289   7.3513   40.166   9.6051   45.471   12.614   32.844   14.818   61.581   9.2183   51.334   12.670 10.24672 15.66858 
1 1 1   13  -34    3 o  154.349   6.9743  277.524   24.614  288.974   33.177  263.506   36.709  156.549   9.2864  148.714   10.842 7.834656 14.27539 
1 1 1   13  -34    4 f   72.553   9.8633   63.057   15.981   63.057   15.981   0.0000   0.0000   72.553   9.8633  ?   ?  0.000000 9.863291 
1 1 1   13  -34    5 o  139.891   9.3064  230.774   29.675  230.774   29.675   0.0000   0.0000  139.891   9.3064  ?   ?  0.000000 9.306372 
1 1 1   13  -34    6 o   68.906   10.167   57.090   15.578   57.090   15.578   0.0000   0.0000   68.906   10.167  ?   ?  0.000000 10.16695 
1 1 1   13  -34    7 o   69.775   10.939   58.905   16.922   0.0000   0.0000   58.905   16.922  ?   ?    69.775   10.939 0.000000 10.93874 
1 1 1   13  -34    8 o   97.768   6.6354  111.404   14.784  126.747   20.060   93.164   21.872  103.782   8.5061   88.033   11.083 15.74839 13.97086 
1 1 1   13  -34    9 o  170.125   7.0910  337.006   27.595  318.482   36.954  360.354   41.487  164.180   9.8640  174.373   10.426 -10.19298 14.35275 
1 1 1   13  -34   10 f   40.427   9.6934   19.979   8.8671   30.056   10.794  -0.9385   15.551   49.719   9.8187   29.141   12.624 20.57741 15.99308 
1 1 1   13  -34   11 o   89.544   11.446   96.740   22.959   0.0000   0.0000   96.740   22.959  ?   ?    89.544   11.446 0.000000 11.44604 
1 1 1   13  -34   12 o  141.588   10.472  238.410   33.751   0.0000   0.0000  238.410   33.751  ?   ?   141.588   10.472 0.000000 10.47225 
1 1 1   13  -34   13 o   88.312   7.1518   91.352   14.355   76.622   18.785  112.028   22.256   79.809   10.524   96.864   10.174 -17.05511 14.63766 
1 1 1   13  -34   14 o   24.550   10.293   1.5556   9.7583   5.4720   15.658  -0.9313   12.478   32.305   13.245   26.082   11.304 6.222897 17.41242 
1 1 1   13  -34   15 o  114.975   10.334  157.933   26.948  157.933   26.948   0.0000   0.0000  114.975   10.334  ?   ?  0.000000 10.33445 
1 1 1   13  -34   16 o   19.391   8.6962  -3.3625   8.0065  -3.5898   15.387  -3.2780   9.3758   27.705   12.262   21.273   9.4844 6.431973 15.50199 
1 1 1   13  -34   17 f   42.402   11.262   22.304   11.131   11.686   17.269   29.851   14.559   36.705   14.282   48.727   12.852 -12.02126 19.21309 
1 1 1   13  -34   18 o   27.190   12.091  -4.0718   15.134  -4.0718   15.134   0.0000   0.0000   27.190   12.091  ?   ?  0.000000 12.09053 
1 1 1   13  -34   19 o  104.201   10.019  130.429   23.638  130.429   23.638   0.0000   0.0000  104.201   10.019  ?   ?  0.000000 10.01904 
1 1 1   13  -34   20 o  114.063   6.9554  152.689   18.101  144.468   25.235  161.402   25.977  109.501   10.169  115.945   9.8670 -6.444763 14.16926 
1 1 1   13  -34   21 o  132.572   6.8695  206.221   20.806  222.444   29.267  189.644   29.585  136.339   9.4218  125.266   10.396 11.07342 14.03026 
1 1 1   13  -34   22 o   56.020   8.3955   37.904   10.450   34.567   16.342   40.213   13.592   51.738   13.602   56.858   10.823 -5.119576 17.38223 
1 1 1   13  -34   23 o   99.934   9.6715  120.852   21.880   0.0000   0.0000  120.852   21.880  ?   ?    99.934   9.6715 0.000000 9.671453 
1 1 1   13  -34   24 f   72.533   10.232   64.774   16.541   0.0000   0.0000   64.774   16.541  ?   ?    72.533   10.232 0.000000 10.23157 
1 1 1   13  -34   25 o   75.109   7.0944   67.134   12.071   62.222   16.355   73.009   17.888   70.839   10.379   76.800   10.430 -5.960487 14.71408 
1 1 1   13  -34   26 o   58.326   8.3506   41.439   10.847   54.003   15.332   28.846   15.349   65.687   10.538   46.747   13.544 18.94008 17.16014 
1 1 1   13  -34   27 o   31.452   11.987   9.9306   11.987   9.9306   11.987   0.0000   0.0000   31.452   11.987  ?   ?  0.000000 11.98711 
1 1 1   13  -34   28 o   15.698   7.3897  -6.8376   6.8499 -16.8919   10.538   0.5194   9.0141   17.252   8.3886   22.546   9.6881 -5.293760 12.81518 
1 1 1   13  -34   29 o  104.593   6.9541  130.808   16.579  126.053   23.137  135.826   23.769  100.337   10.201  104.294   10.067 -3.956367 14.33133 
1 1 1   13  -34   30 o   35.364   11.705   15.877   11.045   15.877   11.045   0.0000   0.0000   35.364   11.705  ?   ?  0.000000 11.70528 
1 1 1   13  -34   31 o   35.072   12.571   15.112   12.830   15.112   12.830   0.0000   0.0000   35.072   12.571  ?   ?  0.000000 12.57093 
1 1 1   13  -33    0 o  101.111   6.7268  119.090   15.503  120.735   20.253  116.762   24.094  101.237   8.8145   98.881   10.805 2.356087 13.94428 
1 1 1   13  -33    1 o  143.921   6.8927  240.828   22.675  255.791   30.384  222.019   34.066  147.602   9.0226  136.696   10.963 10.90562 14.19824 
1 1 1   13  -33    2 o  106.364   6.7977  131.668   16.488  140.868   21.887  119.595   25.072  109.488   8.7939  100.077   11.116 9.411537 14.17377 
1 1 1   13  -33    3 f   50.191   11.190   30.849   12.546   30.849   12.546   0.0000   0.0000   50.191   11.190  ?   ?  0.000000 11.18969 
1 1 1   13  -33    4 f  175.001   7.1198  355.818   28.504  362.434   38.598  347.883   42.272  175.656   9.6219  171.544   10.804 4.111969 14.46765 
1 1 1   13  -33    5 o   68.996   11.134   57.430   17.011   0.0000   0.0000   57.430   17.011  ?   ?    68.996   11.134 0.000000 11.13396 
1 1 1   13  -33    6 o  150.801   9.2685  266.780   31.887  266.780   31.887   0.0000   0.0000  150.801   9.2685  ?   ?  0.000000 9.268545 
1 1 1   13  -33    7 o  104.824   9.0000  129.181   21.418  129.181   21.418   0.0000   0.0000  104.824   9.0000  ?   ?  0.000000 8.999971 
1 1 1   13  -33    8 o   99.851   6.7944  116.011   15.460  136.566   21.273   93.001   22.507  107.893   8.6736   88.101   11.412 19.79205 14.33389 
1 1 1   13  -33    9 o  153.612   6.7598  273.841   23.746  246.175   32.281  306.463   35.054  144.646   9.7930  161.572   9.5060 -16.92595 13.64796 
1 1 1   13  -33   10 o   87.532   7.0898   89.414   14.105   77.518   18.815  104.678   21.313   80.603   10.427   93.964   10.050 -13.36104 14.48153 
1 1 1   13  -33   11 o  143.264   6.8807  238.435   22.532  190.948   29.897  300.868   34.281  127.071   10.353  160.089   9.3820 -33.01823 13.97149 
1 1 1   13  -33   12 o   97.106   11.225  112.724   24.529   0.0000   0.0000  112.724   24.529  ?   ?    97.106   11.225 0.000000 11.22505 
1 1 1   13  -33   13 o   76.855   12.195   71.734   20.770   0.0000   0.0000   71.734   20.770  ?   ?    76.855   12.195 0.000000 12.19530 
1 1 1   13  -33   14 o   54.692   8.5103   35.706   10.323   47.221   13.273   18.076   16.423   62.795   9.5182   40.605   14.255 22.19060 17.14064 
1 1 1   13  -33   15 f   75.081   7.4287   66.181   12.619   74.266   16.656   55.289   19.333   79.053   9.3730   66.910   13.073 12.14292 16.08597 
1 1 1   13  -33   16 o   94.129   7.6953  103.898   16.461  116.661   23.897   92.375   22.706   98.781   10.725   87.459   11.612 11.32170 15.80681 
1 1 1   13  -33   17 o   91.838   7.6588   98.983   15.978  103.760   23.338   94.769   21.920   92.858   11.188   88.759   11.009 4.099579 15.69633 
1 1 1   13  -33   18 o   27.567   10.931   5.2334   10.282   11.124   16.336   1.3688   13.232   35.981   13.921   28.035   11.882 7.946085 18.30274 
1 1 1   13  -33   19 o   48.921   10.155   29.327   11.015   34.138   15.461   24.368   15.697   52.164   12.981   44.595   13.878 7.569431 19.00312 
1 1 1   13  -33   20 o   73.137   11.371   65.375   18.445   65.375   18.445   0.0000   0.0000   73.137   11.371  ?   ?  0.000000 11.37056 
1 1 1   13  -33   21 o   64.667   8.6395   50.065   12.487   52.142   19.499   48.621   16.259   64.179   13.672   62.642   11.754 1.536728 18.02990 
1 1 1   13  -33   22 o   31.466   11.107   10.713   9.9814   21.680   17.248   5.1912   12.239   42.733   14.629   29.122   11.795 13.61150 18.79210 
1 1 1   13  -33   23 o   57.207   8.4651   39.417   10.767   49.344   15.254   29.563   15.199   63.237   10.917   48.167   13.318 15.06969 17.22077 
1 1 1   13  -33   25 o   52.046   12.398   34.630   14.580   0.0000   0.0000   34.630   14.580  ?   ?    52.046   12.398 0.000000 12.39793 
1 1 1   13  -33   26 o   66.709   10.410   55.043   15.400   55.043   15.400   0.0000   0.0000   66.709   10.410  ?   ?  0.000000 10.40988 
1 1 1   13  -33   27 o   52.122   8.9224   33.396   10.278   39.344   14.578   27.515   14.493   55.435   11.831   45.959   13.113 9.476151 17.66156 
1 1 1   13  -33   28 o   69.943   7.6572   58.819   12.077   65.763   16.991   51.727   17.170   72.592   10.516   63.322   12.272 9.270119 16.16089 
1 1 1   13  -33   29 o   75.703   7.1786   68.627   12.309   75.605   17.828   62.270   17.016   77.858   10.236   70.169   10.934 7.689514 14.97817 
1 1 1   13  -33   30 o   42.507   9.4128   22.879   8.9302   8.2465   12.097   40.400   13.238   30.199   11.894   56.222   10.661 -26.02297 15.97245 
1 1 1   13  -33   31 o   41.312   13.010   22.716   13.753   22.716   13.753   0.0000   0.0000   41.312   13.010  ?   ?  0.000000 13.01021 
1 1 1   13  -33   32 o   27.469   10.872   6.5671   10.153   6.5671   10.153   0.0000   0.0000   27.469   10.872  ?   ?  0.000000 10.87195 
1 1 1   13  -32    0 o   35.334   12.299   13.427   12.209   0.0000   0.0000   13.427   12.209  ?   ?    35.334   12.299 0.000000 12.29869 
1 1 1   13  -32    1 o   99.994   6.6276  116.159   15.107   95.330   19.852  144.812   23.284   89.794   9.8033  111.047   9.2298 -21.25342 13.46454 
1 1 1   13  -32    2 o   28.480   10.397   7.8041   8.8276   7.8041   8.8276   0.0000   0.0000   28.480   10.397  ?   ?  0.000000 10.39695 
1 1 1   13  -32    3 o  106.206   6.6443  130.905   16.096  135.147   21.408  125.389   24.413  107.438   8.7682  102.991   10.486 4.446800 13.66899 
1 1 1   13  -32    4 o   53.951   11.853   35.520   14.258   0.0000   0.0000   35.520   14.258  ?   ?    53.951   11.853 0.000000 11.85258 
1 1 1   13  -32    5 o   47.895   8.6392   27.443   9.1367   24.199   12.531   31.125   13.350   44.592   11.997   50.491   11.755 -5.899178 16.79583 
1 1 1   13  -32    6 o   85.128   6.7421   84.264   13.050   75.418   17.442   95.513   19.669   79.871   9.7261   90.025   9.6827 -10.15396 13.72411 
1 1 1   13  -32    7 o   36.495   11.981   15.107   11.580   15.107   11.580   0.0000   0.0000   36.495   11.981  ?   ?  0.000000 11.98096 
1 1 1   13  -32    8 f   71.996   9.6153   61.416   15.473   61.416   15.473   0.0000   0.0000   71.996   9.6153  ?   ?  0.000000 9.615299 
1 1 1   13  -32    9 o  134.353   9.2615  211.075   28.350  211.075   28.350   0.0000   0.0000  134.353   9.2615  ?   ?  0.000000 9.261464 
1 1 1   13  -32   10 o  149.842   6.7032  259.987   22.967  267.831   31.557  251.153   33.491  151.441   9.1321  146.348   10.043 5.092636 13.57443 
1 1 1   13  -32   11 o  148.566   6.7365  255.652   22.884  279.109   31.466  229.317   33.340  154.655   8.9128  139.643   10.491 15.01157 13.76627 
1 1 1   13  -32   12 o  128.359   6.8156  191.055   19.983  163.895   26.460  227.109   30.487  118.093   9.8639  139.220   9.6115 -21.12695 13.77236 
1 1 1   13  -32   13 o  260.770   11.925  802.853   71.101   0.0000   0.0000  802.853   71.101  ?   ?   260.770   11.925 0.000000 11.92534 
1 1 1   13  -32   14 o   36.241   13.345   12.726   14.593   0.0000   0.0000   12.726   14.593  ?   ?    36.241   13.345 0.000000 13.34503 
1 1 1   13  -32   15 o  114.180   6.7374  151.394   17.557  158.285   23.483  142.661   26.437  116.215   8.8818  109.765   10.639 6.449432 13.85941 
1 1 1   13  -32   16 o  164.692   6.9319  314.802   26.113  315.083   35.593  314.475   38.427  163.873   9.5155  163.387   10.312 0.4854431 14.03140 
1 1 1   13  -32   17 o  143.859   6.8460  240.393   22.512  261.437   31.599  218.702   32.082  149.227   9.2828  136.033   10.366 13.19376 13.91463 
1 1 1   13  -32   18 o   81.949   7.6131   78.751   14.139   57.368   21.861   94.127   18.538   67.796   14.505   89.223   9.1946 -21.42728 17.17335 
1 1 1   13  -32   19 o  119.693   6.9483  166.904   18.984  201.098   26.881  132.883   26.813  130.725   9.0252  105.328   11.280 25.39758 14.44622 
1 1 1   13  -32   20 o   38.808   11.373   18.277   10.768   24.583   18.213   14.889   13.352   45.471   15.030   36.840   12.859 8.630856 19.78026 
1 1 1   13  -32   21 o   98.171   11.056  115.912   24.449  115.912   24.449   0.0000   0.0000   98.171   11.056  ?   ?  0.000000 11.05565 
1 1 1   13  -32   22 o   64.526   11.511   51.126   16.403   51.126   16.403   0.0000   0.0000   64.526   11.511  ?   ?  0.000000 11.51119 
1 1 1   13  -32   23 o   52.154   8.4531   32.731   9.7608   35.860   14.615   30.212   13.114   53.537   12.183   49.188   11.785 4.349304 16.95029 
1 1 1   13  -32   24 o   73.023   6.9584   62.816   11.508   55.068   16.061   70.989   16.497   67.053   10.817   76.794   9.5782 -9.740898 14.44800 
1 1 1   13  -32   25 o  104.090   9.6457  130.067   22.755  130.067   22.755   0.0000   0.0000  104.090   9.6457  ?   ?  0.000000 9.645696 
1 1 1   13  -32   26 o   54.058   12.336   37.113   14.949   0.0000   0.0000   37.113   14.949  ?   ?    54.058   12.336 0.000000 12.33617 
1 1 1   13  -32   27 o   29.163   10.901   8.3044   9.8044   0.0000   0.0000   8.3044   9.8044  ?   ?    29.163   10.901 0.000000 10.90084 
1 1 1   13  -32   28 o   47.570   9.5778   28.100   10.083   37.691   14.380   18.824   14.141   54.359   11.873   39.275   13.249 15.08472 17.79075 
1 1 1   13  -32   29 o   25.751   9.8667   5.9419   8.1499   7.5440   11.818   4.4889   11.254   29.873   11.758   27.435   11.236 2.438250 16.26380 
1 1 1   13  -32   30 o   33.771   10.341   14.192   8.7574   12.581   12.602   15.697   12.179   33.738   12.405   35.953   12.293 -2.214611 17.46457 
1 1 1   13  -32   31 o   74.332   7.4981   66.541   12.602   75.067   17.871   58.108   17.774   77.413   10.328   66.987   12.016 10.42522 15.84440 
1 1 1   13  -32   32 o   90.504   9.6465  101.795   19.706  101.795   19.706   0.0000   0.0000   90.504   9.6465  ?   ?  0.000000 9.646469 
1 1 1   13  -32   33 o  105.492   9.9459  139.424   23.769  139.424   23.769   0.0000   0.0000  105.492   9.9459  ?   ?  0.000000 9.945923 
1 1 1   13  -32   34 o   42.794   11.991   24.580   12.231   24.580   12.231   0.0000   0.0000   42.794   11.991  ?   ?  0.000000 11.99059 
1 1 1   13  -31    0 o   62.191   11.494   46.704   15.784   0.0000   0.0000   46.704   15.784  ?   ?    62.191   11.494 0.000000 11.49428 
1 1 1   13  -31    2 f   96.604   6.7627  108.268   14.882  111.657   19.955  104.021   22.339   97.666   9.0143   93.869   10.564 3.796692 13.88744 
1 1 1   13  -31    3 o  185.246   10.775  401.668   45.560   0.0000   0.0000  401.668   45.560  ?   ?   185.246   10.775 0.000000 10.77499 
1 1 1   13  -31    4 o   97.494   6.6124  110.157   14.691   96.507   19.511  128.030   22.326   90.664   9.5296  104.588   9.4122 -13.92414 13.39410 
1 1 1   13  -31    5 o  145.401   6.8395  244.524   22.734  258.556   30.779  227.678   33.723  149.030   9.0518  139.398   10.633 9.632034 13.96419 
1 1 1   13  -31    6 o  119.288   10.041  166.599   27.203   0.0000   0.0000  166.599   27.203  ?   ?   119.288   10.041 0.000000 10.04080 
1 1 1   13  -31    7 o  129.515   6.6342  193.982   19.632  183.697   26.492  206.510   29.238  125.493   9.2743  133.002   9.6550 -7.509438 13.38776 
1 1 1   13  -31    8 o  135.295   6.6561  211.648   20.581  221.506   27.980  200.025   30.380  137.957   8.8946  130.746   10.217 7.210922 13.54628 
1 1 1   13  -31    9 o  187.539   9.8000  409.780   41.986  409.780   41.986   0.0000   0.0000  187.539   9.8000  ?   ?  0.000000 9.799959 
1 1 1   13  -31   10 o  121.701   9.0335  172.694   25.023  172.694   25.023   0.0000   0.0000  121.701   9.0335  ?   ?  0.000000 9.033538 
1 1 1   13  -31   11 o  127.164   9.0839  188.537   26.307  188.537   26.307   0.0000   0.0000  127.164   9.0839  ?   ?  0.000000 9.083896 
1 1 1   13  -31   12 o   45.612   8.6957   24.901   8.7608   34.174   12.281   15.293   12.501   53.283   10.428   37.140   12.457 16.14347 16.24523 
1 1 1   13  -31   13 o   48.404   8.9488   28.029   9.5644   20.657   12.653   37.857   14.609   41.636   12.361   55.862   11.779 -14.22639 17.07500 
1 1 1   13  -31   14 o  248.676   7.9157  716.748   45.068  667.433   62.195  771.270   65.396  238.539   11.407  256.592   11.144 -18.05287 15.94691 
1 1 1   13  -31   15 o  193.591   10.621  439.041   46.954   0.0000   0.0000  439.041   46.954  ?   ?   193.591   10.621 0.000000 10.62084 
1 1 1   13  -31   17 o   90.979   6.9965   96.301   14.480   80.773   19.227  116.652   22.011   82.498   10.397   99.535   9.7723 -17.03751 14.26843 
1 1 1   13  -31   18 o   69.371   7.4006   56.378   11.588   53.709   15.648   59.619   17.242   66.951   10.544   70.480   11.033 -3.529266 15.26111 
1 1 1   13  -31   19 o  142.152   6.6694  234.343   21.673  223.455   30.382  245.625   30.926  137.920   9.6707  144.735   9.3712 -6.814789 13.46631 
1 1 1   13  -31   20 o  209.318   7.5111  509.455   35.983  511.027   50.940  507.890   50.837  208.122   10.713  207.474   10.725 0.6479797 15.15875 
1 1 1   13  -31   21 o   73.654   7.3203   63.622   12.197   68.952   17.895   58.997   16.668   75.823   10.583   69.993   10.730 5.829933 15.07058 
1 1 1   13  -31   22 f  166.281   9.7621  326.328   37.049  326.328   37.049   0.0000   0.0000  166.281   9.7621  ?   ?  0.000000 9.762138 
1 1 1   13  -31   23 o  128.663   9.1739  195.460   26.881  195.460   26.881   0.0000   0.0000  128.663   9.1739  ?   ?  0.000000 9.173933 
1 1 1   13  -31   24 o   80.074   10.384   77.196   18.614   77.196   18.614   0.0000   0.0000   80.074   10.384  ?   ?  0.000000 10.38426 
1 1 1   13  -31   25 o   57.178   8.0601   39.040   10.272   45.848   13.825   30.648   15.348   61.390   10.180   49.309   13.282 12.08116 16.73485 
1 1 1   13  -31   26 o  111.533   9.5677  148.691   24.227   0.0000   0.0000  148.691   24.227  ?   ?   111.533   9.5677 0.000000 9.567653 
1 1 1   13  -31   27 o  158.587   10.102  302.003   36.534   0.0000   0.0000  302.003   36.534  ?   ?   158.587   10.102 0.000000 10.10176 
1 1 1   13  -31   28 o   36.274   12.391   15.370   12.373   0.0000   0.0000   15.370   12.373  ?   ?    36.274   12.391 0.000000 12.39144 
1 1 1   13  -31   29 o   84.997   6.9589   85.417   13.441   97.412   19.517   74.596   18.537   89.597   9.6543   77.806   10.674 11.79142 14.39221 
1 1 1   13  -31   30 o   13.901   6.6243  -7.3216   5.8360 -11.4550   10.447  -5.4463   7.0365   18.953   8.9830   16.730   7.7463 2.223042 11.86167 
1 1 1   13  -31   31 o   54.365   8.4766   36.151   10.220   55.793   15.381   20.624   13.675   66.878   10.368   40.280   13.005 26.59781 16.63229 
1 1 1   13  -31   32 o  127.929   6.8068  194.233   19.891  222.466   28.170  166.161   28.089  135.112   9.1488  115.402   10.741 19.71038 14.10909 
1 1 1   13  -31   33 o   28.934   9.5749   10.028   7.3907   11.909   10.708   8.3181   10.213   32.091   11.487   28.979   11.060 3.111935 15.94552 
1 1 1   13  -31   34 o   61.716   11.953   50.103   16.300   50.103   16.300   0.0000   0.0000   61.716   11.953  ?   ?  0.000000 11.95326 
1 1 1   13  -31   35 o   26.489   10.748   5.1755   10.182   5.1755   10.182   0.0000   0.0000   26.489   10.748  ?   ?  0.000000 10.74760 
1 1 1   13  -30    0 o  133.948   9.0789  208.934   27.714  208.934   27.714   0.0000   0.0000  133.948   9.0789  ?   ?  0.000000 9.078868 
1 1 1   13  -30    1 o  126.282   6.6815  184.379   19.274  196.669   25.614  168.335   29.265  130.067   8.6391  119.806   10.770 10.26112 13.80693 
1 1 1   13  -30    2 f   95.334   10.598  106.907   22.770   0.0000   0.0000  106.907   22.770  ?   ?    95.334   10.598 0.000000 10.59751 
1 1 1   13  -30    3 o  131.329   10.158  201.364   30.344   0.0000   0.0000  201.364   30.344  ?   ?   131.329   10.158 0.000000 10.15775 
1 1 1   13  -30    4 o  278.640   8.5260  898.604   54.397  933.301   74.722  859.482   79.344  282.843   11.548  270.859   12.815 11.98416 17.25055 
1 1 1   13  -30    5 o  238.437   7.8843  657.211   43.037  700.280   58.804  607.530   63.156  245.348   10.479  227.915   12.131 17.43294 16.03062 
1 1 1   13  -30    6 o  212.785   7.4358  523.013   36.216  501.867   49.371  547.645   53.287  207.667   10.404  216.843   10.753 -9.176804 14.96224 
1 1 1   13  -30    7 o   39.182   9.4156   18.487   8.3518   25.262   11.190   9.9662   12.549   45.730   10.840   33.199   12.348 12.53089 16.43102 
1 1 1   13  -30    8 o  191.029   7.1518  421.383   31.264  427.012   42.758  414.917   45.829  191.697   9.7619  188.715   10.636 2.981583 14.43709 
1 1 1   13  -30    9 o  216.813   7.4947  543.041   37.195  548.456   51.244  537.011   54.073  217.139   10.324  214.635   11.026 2.503036 15.10537 
1 1 1   13  -30   10 o  226.785   10.576  598.674   54.834  598.674   54.834   0.0000   0.0000  226.785   10.576  ?   ?  0.000000 10.57624 
1 1 1   13  -30   11 o   87.919   9.3095   90.503   18.478   90.503   18.478   0.0000   0.0000   87.919   9.3095  ?   ?  0.000000 9.309476 
1 1 1   13  -30   12 o  226.078   11.034  596.116   57.011   0.0000   0.0000  596.116   57.011  ?   ?   226.078   11.034 0.000000 11.03361 
1 1 1   13  -30   13 o  140.550   6.6138  228.200   21.250  244.921   29.399  209.905   30.751  145.179   8.8758  134.087   10.078 11.09206 13.42905 
1 1 1   13  -30   14 o  197.166   7.2143  449.268   32.553  429.872   44.552  471.483   47.681  192.085   10.154  201.120   10.377 -9.034653 14.51811 
1 1 1   13  -30   15 o  106.207   6.7911  130.640   16.448  127.777   21.879  134.361   24.942  104.577   9.2207  107.014   10.294 -2.436859 13.81983 
1 1 1   13  -30   16 o  174.532   10.124  355.453   40.331   0.0000   0.0000  355.453   40.331  ?   ?   174.532   10.124 0.000000 10.12351 
1 1 1   13  -30   17 o   37.566   12.778   15.438   13.155   0.0000   0.0000   15.438   13.155  ?   ?    37.566   12.778 0.000000 12.77779 
1 1 1   13  -30   18 o  111.960   6.6235  145.189   16.924  135.844   23.113  155.993   24.850  107.694   9.4577  115.456   9.4721 -7.761856 13.38540 
1 1 1   13  -30   19 f   39.365   9.9312   18.758   8.9602   40.341   11.996  -8.4799   13.476   58.200   9.3042   24.066   10.987 34.13442 14.39702 
1 1 1   13  -30   20 o  180.553   7.0411  377.676   29.088  419.624   40.878  334.649   41.400  189.544   9.4373  168.734   10.759 20.80923 14.31142 
1 1 1   13  -30   21 o  129.714   6.7413  195.149   19.977  192.489   27.859  197.964   28.663  128.071   9.5578  129.845   9.6994 -1.773453 13.61728 
1 1 1   13  -30   22 o   97.257   6.7524  110.028   14.961  107.711   20.409  112.720   21.997   95.561   9.4394   97.623   9.9691 -2.061455 13.72902 
1 1 1   13  -30   23 o   61.254   11.970   45.904   16.205   45.904   16.205   0.0000   0.0000   61.254   11.970  ?   ?  0.000000 11.96957 
1 1 1   13  -30   24 o  126.828   9.2005  189.534   26.568  189.534   26.568   0.0000   0.0000  126.828   9.2005  ?   ?  0.000000 9.200482 
1 1 1   13  -30   25 o   38.621   12.905   17.223   13.419   0.0000   0.0000   17.223   13.419  ?   ?    38.621   12.905 0.000000 12.90514 
1 1 1   13  -30   26 f   48.945   8.8973   28.981   9.6155   20.876   12.917   39.054   14.401   41.352   12.539   56.217   11.560 -14.86524 17.05472 
1 1 1   13  -30   27 o  101.955   6.9019  121.741   16.037  141.028   22.438  101.601   22.929  108.959   9.0649   91.513   11.160 17.44604 14.37778 
1 1 1   13  -30   28 f   79.103   9.8974   75.573   17.556   0.0000   0.0000   75.573   17.556  ?   ?    79.103   9.8974 0.000000 9.897388 
1 1 1   13  -30   29 o   61.836   11.524   47.666   15.735   0.0000   0.0000   47.666   15.735  ?   ?    61.836   11.524 0.000000 11.52374 
1 1 1   13  -30   30 o  127.658   6.7514  191.522   19.688  156.777   27.496  228.074   28.202  113.348   10.709  138.076   8.9581 -24.72872 13.96156 
1 1 1   13  -30   31 o   57.400   7.9575   39.730   10.190   46.406   13.713   31.498   15.227   61.259   10.117   49.229   13.216 12.02985 16.64428 
1 1 1   13  -30   32 o   39.787   10.119   19.994   9.2495   19.969   13.301   20.017   12.871   39.792   12.824   39.772   12.594 0.2037430E-01 17.97449 
1 1 1   13  -30   33 o   78.987   7.3596   74.726   13.173   79.160   18.580   70.243   18.679   79.673   10.422   74.480   11.294 5.192680 15.36790 
1 1 1   13  -30   34 o   62.068   7.3876   46.552   10.306   53.788   14.599   39.365   14.550   65.447   10.052   54.858   11.911 10.58863 15.58579 
1 1 1   13  -30   35 o   65.241   11.664   55.429   16.805   55.429   16.805   0.0000   0.0000   65.241   11.664  ?   ?  0.000000 11.66408 
1 1 1   13  -30   36 f   20.152   9.4167  -8.4353   10.778  -8.4353   10.778   0.0000   0.0000   20.152   9.4167  ?   ?  0.000000 9.416684 
1 1 1   13  -29    0 o   80.495   8.9997   75.858   16.323   75.858   16.323   0.0000   0.0000   80.495   8.9997  ?   ?  0.000000 8.999720 
1 1 1   13  -29    1 o   54.550   11.960   35.955   14.543   0.0000   0.0000   35.955   14.543  ?   ?    54.550   11.960 0.000000 11.96015 
1 1 1   13  -29    2 o  305.736   8.9378  1081.37   62.576  1073.09   85.887  1090.75   91.358  303.286   12.379  305.467   13.076 -2.181671 18.00659 
1 1 1   13  -29    3 o  236.642   11.595  652.177   62.712   0.0000   0.0000  652.177   62.712  ?   ?   236.642   11.595 0.000000 11.59539 
1 1 1   13  -29    4 o  118.832   10.060  164.630   27.149   0.0000   0.0000  164.630   27.149  ?   ?   118.832   10.060 0.000000 10.06030 
1 1 1   13  -29    5 o   40.803   11.382   19.886   11.048   19.886   11.048   0.0000   0.0000   40.803   11.382  ?   ?  0.000000 11.38234 
1 1 1   13  -29    6 o  229.150   7.6211  605.988   39.979  572.424   54.604  644.772   58.696  221.954   10.764  235.553   10.899 -13.59920 15.31828 
1 1 1   13  -29    7 o  321.011   9.0782  1191.73   66.739  1119.67   92.227  1270.94   96.699  309.694   13.020  330.081   12.803 -20.38779 18.26020 
1 1 1   13  -29    8 f  185.415   7.0234  396.552   29.799  365.155   40.641  433.059   43.824  177.322   10.039  193.180   9.9291 -15.85768 14.11954 
1 1 1   13  -29    9 o  156.307   6.7285  281.831   24.053  287.655   33.017  275.245   35.112  157.489   9.1850  153.873   10.008 3.616028 13.58421 
1 1 1   13  -29   10 o  227.360   7.6241  596.680   39.681  635.256   54.680  553.762   57.675  233.960   10.220  218.020   11.581 15.94025 15.44561 
1 1 1   13  -29   11 f  336.944   9.3816  1314.17   72.395  1317.66  100.787  1310.44  104.056  335.833   13.116  334.677   13.591 1.155334 18.88795 
1 1 1   13  -29   12 o  207.412   10.108  499.557   47.918  499.557   47.918   0.0000   0.0000  207.412   10.108  ?   ?  0.000000 10.10822 
1 1 1   13  -29   13 o   87.614   9.3731   89.801   18.534   89.801   18.534   0.0000   0.0000   87.614   9.3731  ?   ?  0.000000 9.373122 
1 1 1   13  -29   14 f   82.660   6.9793   79.290   13.102   78.264   17.666   80.543   19.532   81.669   9.6201   82.677   10.545 -1.008163 14.27394 
1 1 1   13  -29   15 o  149.016   6.7069  256.346   22.853  273.992   31.305  236.214   33.437  153.658   8.9255  142.331   10.318 11.32706 13.64277 
1 1 1   13  -29   16 o  101.127   6.5093  118.290   15.010  103.644   20.792  134.233   21.692   94.067   9.7845  107.355   8.8939 -13.28851 13.22262 
1 1 1   13  -29   17 o  153.502   9.8496  274.455   34.477   0.0000   0.0000  274.455   34.477  ?   ?   153.502   9.8496 0.000000 9.849562 
1 1 1   13  -29   18 o   42.894   13.085   21.693   14.039   0.0000   0.0000   21.693   14.039  ?   ?    42.894   13.085 0.000000 13.08538 
1 1 1   13  -29   19 o  107.111   6.4696  132.761   15.812  115.250   20.922  156.086   24.146   99.243   9.3045  115.648   9.1829 -16.40535 13.07288 
1 1 1   13  -29   20 o  181.859   6.8546  382.320   28.526  335.243   39.283  434.840   41.491  169.405   10.162  193.263   9.3931 -23.85800 13.83812 
1 1 1   13  -29   21 o  107.049   6.8614  132.894   16.749  128.228   23.447  137.755   23.935  104.485   9.9073  108.372   9.7378 -3.886589 13.89170 
1 1 1   13  -29   22 o   95.356   9.9393  107.147   21.409  107.147   21.409   0.0000   0.0000   95.356   9.9393  ?   ?  0.000000 9.939336 
1 1 1   13  -29   23 o   91.351   6.9305   97.095   14.405  114.672   20.851   81.045   19.925   98.764   9.3196   82.495   10.795 16.26941 14.26107 
1 1 1   13  -29   24 o   64.867   10.722   50.644   15.388   0.0000   0.0000   50.644   15.388  ?   ?    64.867   10.722 0.000000 10.72227 
1 1 1   13  -29   25 o   69.957   10.291   58.665   16.011   58.665   16.011   0.0000   0.0000   69.957   10.291  ?   ?  0.000000 10.29071 
1 1 1   13  -29   26 o  167.224   9.7763  329.977   37.314  329.977   37.314   0.0000   0.0000  167.224   9.7763  ?   ?  0.000000 9.776276 
1 1 1   13  -29   27 o  140.552   6.7254  230.083   21.607  244.248   30.518  215.844   30.596  143.797   9.3077  134.848   9.9679 8.948837 13.63795 
1 1 1   13  -29   28 o  103.945   6.6682  126.207   15.806  117.317   21.693  136.268   23.077   99.183   9.6629  107.021   9.5048 -7.838158 13.55408 
1 1 1   13  -29   29 o  125.571   6.7566  184.389   19.378  181.991   27.085  186.903   27.737  123.497   9.6433  125.108   9.7479 -1.611267 13.71188 
1 1 1   13  -29   30 o   37.879   11.729   17.527   11.227   0.0000   0.0000   17.527   11.227  ?   ?    37.879   11.729 0.000000 11.72871 
1 1 1   13  -29   31 o   84.995   6.7225   85.080   12.992  100.887   18.259   68.871   18.490   91.770   8.7864   74.668   11.142 17.10268 14.18986 
1 1 1   13  -29   32 o   78.075   7.0466   72.236   12.477   75.759   16.972   68.093   18.404   78.916   9.5774   73.998   11.199 4.918144 14.73563 
1 1 1   13  -29   33 o   22.092   9.2925   1.3848   7.9927   10.156   11.830  -5.9818   10.841   31.745   11.951   21.529   9.8384 10.21574 15.47997 
1 1 1   13  -29   34 o   69.112   7.4752   57.371   11.655   68.956   17.042   47.192   15.975   74.441   10.259   60.529   11.937 13.91285 15.74000 
1 1 1   13  -29   35 o   41.472   10.097   21.979   9.5084   9.5342   13.686   33.588   13.220   32.092   12.647   50.778   11.610 -18.68579 17.16806 
1 1 1   13  -29   36 o   47.215   11.752   29.457   12.669   29.457   12.669   0.0000   0.0000   47.215   11.752  ?   ?  0.000000 11.75161 
1 1 1   13  -29   37 o   65.809   11.864   56.984   17.240   56.984   17.240   0.0000   0.0000   65.809   11.864  ?   ?  0.000000 11.86411 
1 1 1   13  -28    0 o  125.561   10.198  183.645   29.103   0.0000   0.0000  183.645   29.103  ?   ?   125.561   10.198 0.000000 10.19842 
1 1 1   13  -28    1 o  191.076   7.1832  421.063   31.408  402.218   42.085  444.754   47.188  186.231   9.8933  195.703   10.557 -9.471481 14.46822 
1 1 1   13  -28    2 o  264.921   8.1732  810.099   49.578  748.914   67.470  881.912   73.094  253.799   11.627  275.465   11.601 -21.66557 16.42473 
1 1 1   13  -28    3 o   74.068   6.7953   63.668   11.410   64.341   14.960   62.732   17.642   74.123   8.9871   72.814   10.904 1.309166 14.13042 
1 1 1   13  -28    4 o   60.132   11.643   43.332   15.470   0.0000   0.0000   43.332   15.470  ?   ?    60.132   11.643 0.000000 11.64347 
1 1 1   13  -28    5 o  123.348   9.9409  177.025   27.872   0.0000   0.0000  177.025   27.872  ?   ?   123.348   9.9409 0.000000 9.940889 
1 1 1   13  -28    6 f  275.280   8.3235  874.660   52.467  846.761   72.101  906.060   76.492  269.944   11.679  279.155   11.981 -9.210327 16.73107 
1 1 1   13  -28    7 o   89.624   6.7980   92.967   13.863   86.317   18.897  100.715   20.398   85.880   9.7723   92.858   9.7266 -6.977905 13.78780 
1 1 1   13  -28    8 o   71.807   6.9523   59.901   11.301   44.923   15.175   78.556   16.935   61.337   11.205   81.984   9.1674 -20.64699 14.47714 
1 1 1   13  -28    9 o  211.309   7.3448  514.870   35.526  510.155   48.751  520.209   51.876  209.768   10.168  211.696   10.724 -1.927505 14.77843 
1 1 1   13  -28   10 o  257.495   8.0749  765.175   47.607  826.888   65.804  697.404   68.959  266.990   10.773  244.701   12.333 22.28957 16.37567 
1 1 1   13  -28   11 o  150.709   9.7767  263.687   33.596   0.0000   0.0000  263.687   33.596  ?   ?   150.709   9.7767 0.000000 9.776741 
1 1 1   13  -28   12 o  134.903   6.5390  209.916   20.162  242.351   27.971  174.838   29.088  144.682   8.4704  122.449   10.463 22.23270 13.46158 
1 1 1   13  -28   13 o  160.876   9.3186  300.091   34.220  300.091   34.220   0.0000   0.0000  160.876   9.3186  ?   ?  0.000000 9.318583 
1 1 1   13  -28   14 o  152.111   9.2290  268.391   32.031  268.391   32.031   0.0000   0.0000  152.111   9.2290  ?   ?  0.000000 9.229027 
1 1 1   13  -28   15 o  222.893   7.4821  573.346   38.177  628.969   53.173  514.167   54.847  232.862   9.9841  210.102   11.430 22.75972 15.17677 
1 1 1   13  -28   16 o  136.473   6.5152  214.926   20.325  256.968   28.621  172.154   28.868  148.938   8.4167  121.415   10.474 27.52388 13.43660 
1 1 1   13  -28   17 o   37.725   12.832   15.411   13.266   0.0000   0.0000   15.411   13.266  ?   ?    37.725   12.832 0.000000 12.83164 
1 1 1   13  -28   18 o  151.213   6.5795  263.870   22.753  236.280   30.824  296.901   33.727  142.542   9.4869  159.909   9.2397 -17.36736 13.24291 
1 1 1   13  -28   19 o   57.346   12.452   39.819   15.900   0.0000   0.0000   39.819   15.900  ?   ?    57.346   12.452 0.000000 12.45219 
1 1 1   13  -28   20 o   55.988   11.349   37.782   14.067   0.0000   0.0000   37.782   14.067  ?   ?    55.988   11.349 0.000000 11.34874 
1 1 1   13  -28   21 o  177.011   9.4446  364.533   38.187  364.533   38.187   0.0000   0.0000  177.011   9.4446  ?   ?  0.000000 9.444645 
1 1 1   13  -28   22 o  108.300   6.3113  135.686   15.601  122.475   21.096  151.634   23.178  102.355   9.0851  114.004   8.9400 -11.64919 12.74605 
1 1 1   13  -28   23 o  238.030   11.106  663.674   60.435   0.0000   0.0000  663.674   60.435  ?   ?   238.030   11.106 0.000000 11.10599 
1 1 1   13  -28   24 o  122.941   6.7153  175.139   18.854  207.458   26.829  143.602   26.502  133.334   8.8269  110.355   10.606 22.97869 13.79886 
1 1 1   13  -28   25 o   43.407   9.7116   22.840   9.4218   21.569   14.532   23.763   12.375   42.698   13.363   44.166   11.940 -1.467915 17.92007 
1 1 1   13  -28   26 o  117.066   9.5456  161.266   25.395  161.266   25.395   0.0000   0.0000  117.066   9.5456  ?   ?  0.000000 9.545626 
1 1 1   13  -28   27 o  119.009   9.1545  166.684   24.784  166.684   24.784   0.0000   0.0000  119.009   9.1545  ?   ?  0.000000 9.154455 
1 1 1   13  -28   28 o   71.559   7.7275   60.357   12.476   64.237   17.691   56.518   17.596   72.903   10.921   68.039   11.704 4.864296 16.00760 
1 1 1   13  -28   29 o   56.784   8.2851   38.513   10.468   42.932   15.858   35.100   13.935   58.839   12.159   53.208   11.740 5.631733 16.90118 
1 1 1   13  -28   30 o   47.226   11.569   27.807   12.424   0.0000   0.0000   27.807   12.424  ?   ?    47.226   11.569 0.000000 11.56894 
1 1 1   13  -28   31 o   37.837   11.703   17.442   11.181   0.0000   0.0000   17.442   11.181  ?   ?    37.837   11.703 0.000000 11.70268 
1 1 1   13  -28   32 o   32.084   9.6244   12.481   7.6397   11.959   11.103   12.951   10.528   33.008   11.709   33.559   11.431 -0.5514641 16.36360 
1 1 1   13  -28   33 o  108.535   6.6541  138.586   16.477  129.581   22.536  148.927   24.151  103.510   9.6068  111.034   9.5816 -7.524292 13.56825 
1 1 1   13  -28   34 o   39.972   10.239   20.132   9.4232   9.6740   13.584   29.835   13.083   32.549   12.666   48.190   11.912 -15.64117 17.38748 
1 1 1   13  -28   35 o   46.273   12.843   28.106   14.104   28.106   14.104   0.0000   0.0000   46.273   12.843  ?   ?  0.000000 12.84285 
1 1 1   13  -28   36 o   75.422   7.4929   68.469   12.784   64.261   17.967   72.785   18.194   70.895   11.445   75.971   10.746 -5.075996 15.69941 
1 1 1   13  -28   37 o   36.860   12.808   17.016   13.237   17.016   13.237   0.0000   0.0000   36.860   12.808  ?   ?  0.000000 12.80753 
1 1 1   13  -28   38 o   36.795   12.765   17.236   13.146   17.236   13.146   0.0000   0.0000   36.795   12.765  ?   ?  0.000000 12.76463 
1 1 1   13  -27    0 o   90.530   8.8317   95.439   18.096   95.439   18.096   0.0000   0.0000   90.530   8.8317  ?   ?  0.000000 8.831750 
1 1 1   13  -27    1 o   74.160   6.9939   63.846   11.750   55.097   15.214   76.775   18.495   68.347   10.007   80.875   10.202 -12.52725 14.29063 
1 1 1   13  -27    2 o  286.956   8.6343  950.345   56.735  985.729   77.739  910.020   82.989  291.440   11.659  279.590   12.983 11.85025 17.45001 
1 1 1   13  -27    3 o   73.943   6.7871   63.422   11.377   72.662   14.910   50.544   17.601   78.968   8.3630   64.988   12.264 13.97924 14.84381 
1 1 1   13  -27    4 o  230.438   7.6497  612.105   40.355  604.106   54.931  621.485   59.481  228.354   10.521  231.449   11.244 -3.095215 15.39913 
1 1 1   13  -27    5 o   66.079   11.093   51.862   16.209   0.0000   0.0000   51.862   16.209  ?   ?    66.079   11.093 0.000000 11.09326 
1 1 1   13  -27    6 o  168.657   10.272  329.899   39.526   0.0000   0.0000  329.899   39.526  ?   ?   168.657   10.272 0.000000 10.27181 
1 1 1   13  -27    7 o   67.779   11.143   54.518   16.713   0.0000   0.0000   54.518   16.713  ?   ?    67.779   11.143 0.000000 11.14293 
1 1 1   13  -27    8 o  207.027   7.2464  493.880   34.338  443.210   46.871  552.584   50.450  195.527   10.495  218.471   10.101 -22.94362 14.56612 
1 1 1   13  -27    9 o  224.275   7.5405  579.765   38.713  603.330   53.210  553.260   56.430  228.274   10.194  218.321   11.314 9.953491 15.22858 
1 1 1   13  -27   10 o  265.958   8.1151  815.756   49.420  790.268   68.247  843.855   71.657  260.978   11.435  269.645   11.620 -8.666473 16.30258 
1 1 1   13  -27   11 o  123.263   6.5878  175.259   18.548  211.007   25.308  133.777   27.262  135.066   8.2123  106.908   11.294 28.15887 13.96428 
1 1 1   13  -27   12 o  120.048   6.5090  166.247   17.846  186.794   24.513  143.074   26.032  127.005   8.4675  110.762   10.373 16.24342 13.39023 
1 1 1   13  -27   13 o   95.839   9.2486  107.004   20.068   0.0000   0.0000  107.004   20.068  ?   ?    95.839   9.2486 0.000000 9.248636 
1 1 1   13  -27   14 o  238.978   10.706  662.399   58.503  662.399   58.503   0.0000   0.0000  238.978   10.706  ?   ?  0.000000 10.70603 
1 1 1   13  -27   15 o  295.459   12.051  1015.19   81.452  1015.19   81.452   0.0000   0.0000  295.459   12.051  ?   ?  0.000000 12.05087 
1 1 1   13  -27   16 o  380.857   10.129  1679.57   88.360  1690.65  123.693  1668.02  126.267  380.263   14.214  377.492   14.619 2.771301 20.38996 
1 1 1   13  -27   17 o   29.660   8.0760   10.475   5.6380   5.3898   8.0435   15.387   7.9049   25.810   9.8234   35.847   9.4767 -10.03702 13.64944 
1 1 1   13  -27   18 o  104.409   6.3812  125.928   15.201  115.747   20.164  139.331   23.135   99.702   8.9163  109.389   9.3140 -9.687538 12.89377 
1 1 1   13  -27   19 o  112.683   6.3928  146.638   16.446  131.834   21.907  165.754   24.895  106.405   9.0674  119.378   9.1668 -12.97319 12.89369 
1 1 1   13  -27   21 o  230.591   10.978  619.430   57.867   0.0000   0.0000  619.430   57.867  ?   ?   230.591   10.978 0.000000 10.97833 
1 1 1   13  -27   22 o   75.495   10.058   67.267   16.974   0.0000   0.0000   67.267   16.974  ?   ?    75.495   10.058 0.000000 10.05780 
1 1 1   13  -27   23 o   52.899   7.3993   32.924   8.7279   32.989   11.381   32.832   13.599   52.486   9.8200   52.045   11.685 0.4406776 15.26310 
1 1 1   13  -27   24 o   56.644   8.4257   37.949   10.608   37.529   16.120   38.270   14.089   55.462   12.920   56.289   11.311 -0.8268318 17.17181 
1 1 1   13  -27   25 o  133.028   6.5187  204.727   19.819  192.526   27.597  217.722   28.480  128.338   9.4464  136.598   9.1475 -8.259979 13.14956 
1 1 1   13  -27   26 o  208.701   7.2979  504.697   34.862  489.475   48.343  521.190   50.321  204.413   10.350  210.908   10.440 -6.494461 14.70104 
1 1 1   13  -27   27 o  133.360   6.7515  206.281   20.573  198.059   28.789  214.863   29.412  129.842   9.7428  135.332   9.5415 -5.489700 13.63682 
1 1 1   13  -27   28 o   89.880   10.150   95.942   20.549   95.942   20.549   0.0000   0.0000   89.880   10.150  ?   ?  0.000000 10.15034 
1 1 1   13  -27   29 o  164.079   6.9262  313.116   25.994  379.387   36.664  246.140   36.859  179.801   8.9230  143.695   11.280 36.10513 14.38216 
1 1 1   13  -27   30 o   64.287   8.3198   49.132   11.974   96.338   17.366   6.3497   16.532   90.306   8.4881   33.459   13.651 56.84705 16.07446 
1 1 1   13  -27   31 o   41.823   9.6911   21.487   9.1094   21.869   14.323   21.228   11.804   42.356   13.268   41.468   11.835 0.8879738 17.77980 
1 1 1   13  -27   32 o   62.129   10.829   47.446   14.864   0.0000   0.0000   47.446   14.864  ?   ?    62.129   10.829 0.000000 10.82942 
1 1 1   13  -27   33 o   44.844   11.765   25.354   12.244   0.0000   0.0000   25.354   12.244  ?   ?    44.844   11.765 0.000000 11.76544 
1 1 1   13  -27   34 o   55.467   8.6705   37.371   10.664   46.628   15.145   28.266   15.020   61.058   11.234   46.858   13.342 14.19968 17.44155 
1 1 1   13  -27   35 o   28.092   9.8834   8.6658   7.8977   13.586   12.578   5.4631   10.148   34.734   12.447   27.189   10.834 7.544655 16.50159 
1 1 1   13  -27   36 o   48.966   9.2776   29.823   10.033   35.142   14.403   24.809   13.984   51.962   12.286   43.618   13.007 8.343613 17.89174 
1 1 1   13  -27   37 o   44.377   9.1719   24.712   9.0221   22.571   13.744   26.333   11.960   41.540   12.995   44.958   11.545 -3.417843 17.38287 
1 1 1   13  -27   38 f   29.463   11.774   7.3415   12.021   7.3415   12.021   0.0000   0.0000   29.463   11.774  ?   ?  0.000000 11.77431 
1 1 1   13  -27   39 o   33.542   12.439   13.016   12.718   13.016   12.718   0.0000   0.0000   33.542   12.439  ?   ?  0.000000 12.43903 
1 1 1   13  -27   40 o   18.667   8.8327  -9.8876   10.020  -9.8876   10.020   0.0000   0.0000   18.667   8.8327  ?   ?  0.000000 8.832721 
1 1 1   13  -26    0 o  169.029   9.3705  330.611   36.168  330.611   36.168   0.0000   0.0000  169.029   9.3705  ?   ?  0.000000 9.370525 
1 1 1   13  -26    1 f  162.807   9.2830  306.701   34.503  306.701   34.503   0.0000   0.0000  162.807   9.2830  ?   ?  0.000000 9.283045 
1 1 1   13  -26    2 o  226.053   7.5813  588.780   39.232  550.755   53.170  634.224   58.125  218.062   10.668  233.996   10.865 -15.93332 15.22740 
1 1 1   13  -26    3 o  171.349   6.9198  338.218   27.126  329.854   36.587  348.428   40.423  168.842   9.4907  173.420   10.213 -4.577347 13.94197 
1 1 1   13  -26    4 o   41.121   8.6799   20.215   7.9250   25.500   9.8689   10.619   13.299   46.169   9.6362   34.327   12.722 11.84164 15.95928 
1 1 1   13  -26    5 o  159.740   6.8024  293.954   24.853  302.926   33.629  283.157   36.893  161.847   9.1004  156.252   10.358 5.595337 13.78788 
1 1 1   13  -26    6 o  197.173   7.1323  447.790   32.186  418.892   43.676  482.132   47.613  190.236   10.051  204.097   10.209 -13.86162 14.32598 
1 1 1   13  -26    7 o   28.409   11.022   5.8759   10.261   0.0000   0.0000   5.8759   10.261  ?   ?    28.409   11.022 0.000000 11.02173 
1 1 1   13  -26    8 o  176.104   10.223  359.283   41.093   0.0000   0.0000  359.283   41.093  ?   ?   176.104   10.223 0.000000 10.22287 
1 1 1   13  -26    9 o  164.633   6.7618  312.212   25.465  318.461   34.748  304.961   37.429  165.936   9.1702  162.211   10.116 3.725357 13.65349 
1 1 1   13  -26   10 f  344.756   13.753  1383.14  108.479   0.0000   0.0000  1383.14  108.479  ?   ?   344.756   13.753 0.000000 13.75329 
1 1 1   13  -26   11 o   59.473   7.0861   41.262   9.4713   49.437   13.538   33.424   13.256   64.807   9.3851   52.765   11.299 12.04160 14.68857 
1 1 1   13  -26   12 o   77.655   6.6446   69.851   11.715   68.125   16.163   71.762   17.004   76.270   9.4461   78.268   9.6833 -1.997948 13.52758 
1 1 1   13  -26   13 o  147.345   6.5145  250.139   21.950  251.768   30.397  248.365   31.731  147.475   9.0344  146.395   9.5063 1.080933 13.11449 
1 1 1   13  -26   14 o  133.137   6.4341  204.302   19.579  218.001   27.253  189.690   28.147  137.233   8.7078  127.819   9.6778 9.413795 13.01862 
1 1 1   13  -26   15 o   75.882   6.2391   66.648   10.757   52.977   14.566   83.050   15.955   67.044   9.7642   84.481   8.3472 -17.43701 12.84585 
1 1 1   13  -26   16 o   94.426   8.4449  103.606   18.087  103.606   18.087   0.0000   0.0000   94.426   8.4449  ?   ?  0.000000 8.444865 
1 1 1   13  -26   17 o  240.917   10.638  673.010   58.609  673.010   58.609   0.0000   0.0000  240.917   10.638  ?   ?  0.000000 10.63824 
1 1 1   13  -26   18 o   67.775   6.2452   53.279   9.5941   57.902   13.382   48.389   13.762   70.351   8.4676   64.005   9.6817 6.346565 12.86214 
1 1 1   13  -26   19 o   26.601   9.6417   6.7506   7.5728   6.7506   7.5728   0.0000   0.0000   26.601   9.6417  ?   ?  0.000000 9.641744 
1 1 1   13  -26   20 o  120.028   6.3917  166.263   17.524  152.666   23.486  183.340   26.321  114.604   9.0119  125.619   9.2038 -11.01494 12.88118 
1 1 1   13  -26   21 o  172.948   9.9739  347.528   39.376   0.0000   0.0000  347.528   39.376  ?   ?   172.948   9.9739 0.000000 9.973858 
1 1 1   13  -26   22 o  115.563   9.7365  155.760   25.554   0.0000   0.0000  155.760   25.554  ?   ?   115.563   9.7365 0.000000 9.736508 
1 1 1   13  -26   23 o  184.850   6.8622  394.371   29.029  370.233   40.089  420.978   42.089  178.442   9.8381  190.355   9.6769 -11.91266 13.79970 
1 1 1   13  -26   24 o  172.930   6.7366  345.245   26.655  343.059   36.759  347.670   38.709  171.810   9.3683  172.850   9.8091 -1.040421 13.56407 
1 1 1   13  -26   25 o  221.687   7.4839  568.302   37.979  597.466   53.315  538.256   54.115  226.431   10.298  214.632   11.035 11.79878 15.09393 
1 1 1   13  -26   26 o  201.117   7.2505  467.972   33.374  462.529   46.566  473.720   47.856  199.027   10.240  201.368   10.402 -2.341049 14.59693 
1 1 1   13  -26   27 o  207.864   7.3397  500.418   34.920  501.197   48.767  499.597   50.027  206.993   10.309  206.542   10.601 0.4503021 14.78744 
1 1 1   13  -26   28 o  137.960   6.7532  220.602   21.293  213.706   29.834  227.762   30.401  134.988   9.7057  139.420   9.5698 -4.432724 13.63013 
1 1 1   13  -26   29 o  145.142   9.5888  247.402   31.726  247.402   31.726   0.0000   0.0000  145.142   9.5888  ?   ?  0.000000 9.588814 
1 1 1   13  -26   30 o  162.393   9.7296  310.648   36.055  310.648   36.055   0.0000   0.0000  162.393   9.7296  ?   ?  0.000000 9.729605 
1 1 1   13  -26   31 o   31.110   10.055   11.166   8.1726  -2.4268   12.878   20.333   10.575   25.800   11.326   40.700   11.052 -14.90031 15.82472 
1 1 1   13  -26   32 o   90.810   6.8356   96.534   14.126   99.410   20.369   93.869   19.606   91.142   9.9081   88.571   9.8209 2.570549 13.95068 
1 1 1   13  -26   33 o   35.249   11.643   14.532   10.929   0.0000   0.0000   14.532   10.929  ?   ?    35.249   11.643 0.000000 11.64271 
1 1 1   13  -26   34 o   84.552   10.409   86.947   19.751   0.0000   0.0000   86.947   19.751  ?   ?    84.552   10.409 0.000000 10.40908 
1 1 1   13  -26   35 o   68.459   7.5780   55.875   11.694   74.037   17.248   40.424   15.909   77.959   9.8718   56.202   12.653 21.75638 16.04871 
1 1 1   13  -26   36 o   69.303   7.3844   57.324   11.551   44.152   15.667   73.015   17.099   58.826   12.024   77.185   9.8908 -18.35857 15.56921 
1 1 1   13  -26   37 o   40.798   9.0869   20.808   8.2807   31.072   11.739   10.641   11.683   49.453   10.668   31.889   11.903 17.56334 15.98459 
1 1 1   13  -26   38 o   96.627   6.6323  110.941   14.602  124.375   20.358   96.706   20.956  100.957   8.8869   87.807   10.627 13.15058 13.85293 
1 1 1   13  -26   39 o   74.632   7.2342   67.131   12.222   75.118   16.548   57.546   18.128   77.677   9.4900   66.040   12.430 11.63760 15.63875 
1 1 1   13  -26   40 o   51.701   12.648   36.206   14.865   36.206   14.865   0.0000   0.0000   51.701   12.648  ?   ?  0.000000 12.64794 
1 1 1   13  -26   41 o   58.906   12.080   46.554   15.765   46.554   15.765   0.0000   0.0000   58.906   12.080  ?   ?  0.000000 12.07987 
1 1 1   13  -25    0 o  172.570   7.0275  343.044   27.743  364.051   37.336  317.142   41.457  177.477   9.2081  165.311   11.002 12.16565 14.34700 
1 1 1   13  -25    1 o  172.579   9.4264  344.402   37.152  344.402   37.152   0.0000   0.0000  172.579   9.4264  ?   ?  0.000000 9.426388 
1 1 1   13  -25    2 o  163.476   9.2152  308.989   34.395  308.989   34.395   0.0000   0.0000  163.476   9.2152  ?   ?  0.000000 9.215183 
1 1 1   13  -25    3 o  185.994   9.5802  399.930   40.711  399.930   40.711   0.0000   0.0000  185.994   9.5802  ?   ?  0.000000 9.580225 
1 1 1   13  -25    4 o  258.398   8.0359  769.253   47.544  725.440   65.052  819.493   69.660  250.280   11.368  266.022   11.449 -15.74135 16.13413 
1 1 1   13  -25    5 o  356.188   9.7147  1464.10   79.251  1435.05  109.720  1495.78  114.593  351.483   13.643  358.743   13.961 -7.260376 19.52000 
1 1 1   13  -25    6 o  127.140   6.4792  186.259   18.822  184.750   25.253  188.144   28.233  126.346   8.7731  127.366   9.7434 -1.019760 13.11111 
1 1 1   13  -25    7 o  219.332   7.4296  553.992   37.303  553.692   50.999  554.337   54.704  218.824   10.194  218.807   10.940 0.1676941E-01 14.95393 
1 1 1   13  -25    8 o   58.943   11.209   41.454   14.593   0.0000   0.0000   41.454   14.593  ?   ?    58.943   11.209 0.000000 11.20949 
1 1 1   13  -25    9 o  153.423   9.8077  272.579   34.314   0.0000   0.0000  272.579   34.314  ?   ?   153.423   9.8077 0.000000 9.807708 
1 1 1   13  -25   10 o  412.460   10.686  1965.96  100.957  1865.65  140.821  2072.05  144.813  400.050   15.384  421.800   15.000 -21.75034 21.48639 
1 1 1   13  -25   11 o  299.045   8.6683  1031.05   59.362  1080.41   82.518  978.111   85.460  305.370   11.810  290.236   12.876 15.13419 17.47213 
1 1 1   13  -25   12 o  355.376   9.6806  1457.91   78.792  1527.20  109.965  1384.79  112.954  362.618   13.251  344.894   14.317 17.72427 19.50801 
1 1 1   13  -25   13 o  110.263   6.3193  140.201   15.906  147.808   22.164  132.121   22.842  112.941   8.6258  106.622   9.4425 6.318878 12.78926 
1 1 1   13  -25   14 o  127.267   6.2355  186.612   18.137  188.058   24.817  184.954   26.571  127.475   8.5417  126.311   9.2403 1.164192 12.58349 
1 1 1   13  -25   15 o  180.840   6.7766  376.645   28.044  386.798   38.687  365.404   40.710  182.892   9.2575  177.610   10.039 5.281982 13.65608 
1 1 1   13  -25   16 o   77.973   6.1786   70.325   10.954   70.842   14.892   69.716   16.170   77.952   8.4692   77.184   9.3274 0.7683563 12.59872 
1 1 1   13  -25   17 o  183.341   9.4521  389.004   39.593  389.004   39.593   0.0000   0.0000  183.341   9.4521  ?   ?  0.000000 9.452083 
1 1 1   13  -25   18 o  137.741   8.7494  219.686   27.485  219.686   27.485   0.0000   0.0000  137.741   8.7494  ?   ?  0.000000 8.749392 
1 1 1   13  -25   19 o  236.090   7.5383  642.591   40.747  646.294   56.732  638.645   58.561  236.131   10.507  234.622   10.918 1.508163 15.15208 
1 1 1   13  -25   20 o  112.828   9.0664  147.899   23.253   0.0000   0.0000  147.899   23.253  ?   ?   112.828   9.0664 0.000000 9.066392 
1 1 1   13  -25   21 o  249.275   7.7571  716.923   44.274  711.326   61.614  722.898   63.662  247.518   10.885  249.446   11.161 -1.927597 15.59026 
1 1 1   13  -25   22 o  173.647   6.7568  347.699   26.846  290.199   36.696  413.913   39.378  157.990   10.186  189.041   9.1134 -31.05061 13.66786 
1 1 1   13  -25   23 o  275.969   11.904  887.581   75.130   0.0000   0.0000  887.581   75.130  ?   ?   275.969   11.904 0.000000 11.90351 
1 1 1   13  -25   24 o  216.506   10.568  545.368   52.294   0.0000   0.0000  545.368   52.294  ?   ?   216.506   10.568 0.000000 10.56817 
1 1 1   13  -25   25 f  114.126   6.4124  150.500   16.709  108.542   22.095  206.551   25.537   96.195   10.173  133.415   8.3922 -37.21922 13.18808 
1 1 1   13  -25   26 o  285.472   8.4134  943.506   54.999  901.975   76.766  987.307   78.837  277.643   12.090  290.613   11.858 -12.97018 16.93494 
1 1 1   13  -25   27 o   83.409   7.1644   80.918   13.567   95.449   19.849   68.177   18.586   90.125   9.7627   75.705   11.033 14.41964 14.73244 
1 1 1   13  -25   28 o   34.479   10.938   13.693   9.7042   7.9180   14.107   18.879   13.370   32.907   12.879   40.342   12.843 -7.434605 18.18807 
1 1 1   13  -25   29 o   73.133   7.3820   62.530   12.207   53.983   18.155   69.582   16.491   66.718   12.324   76.701   9.5877 -9.982895 15.61420 
1 1 1   13  -25   30 o  147.446   9.5772  255.062   32.197  255.062   32.197   0.0000   0.0000  147.446   9.5772  ?   ?  0.000000 9.577161 
1 1 1   13  -25   31 o   44.178   13.241   23.693   14.464   23.693   14.464   0.0000   0.0000   44.178   13.241  ?   ?  0.000000 13.24075 
1 1 1   13  -25   32 f   37.938   9.6921   17.585   8.4590   15.709   12.089   19.384   11.840   36.928   12.247   39.992   11.978 -3.064384 17.13073 
1 1 1   13  -25   33 o  218.922   7.5145  560.339   37.657  573.427   52.310  546.261   54.253  219.493   10.426  213.683   11.113 5.809708 15.23834 
1 1 1   13  -25   34 o   55.319   8.8051   36.923   10.792   49.497   15.412   24.825   15.117   63.472   10.990   44.646   13.571 18.82652 17.46244 
1 1 1   13  -25   35 o   98.033   9.6314  115.605   21.366   0.0000   0.0000  115.605   21.366  ?   ?    98.033   9.6314 0.000000 9.631442 
1 1 1   13  -25   36 o   76.365   7.4251   69.280   12.835   62.707   18.031   76.030   18.273   70.930   11.481   78.783   10.369 -7.852753 15.47062 
1 1 1   13  -25   37 o   33.382   10.460   13.599   8.9008   4.8000   12.781   21.886   12.403   29.002   11.936   41.452   12.221 -12.45020 17.08304 
1 1 1   13  -25   38 f   61.776   7.4884   45.928   10.389   50.532   14.545   41.133   14.843   63.564   10.337   56.510   11.837 7.053520 15.71525 
1 1 1   13  -25   39 o   70.097   7.0840   58.941   11.227   61.671   15.605   56.010   16.166   70.263   9.9675   66.321   11.019 3.941940 14.85845 
1 1 1   13  -25   40 o   57.918   12.187   44.376   15.668   44.376   15.668   0.0000   0.0000   57.918   12.187  ?   ?  0.000000 12.18685 
1 1 1   13  -25   41 o   24.967   10.797   0.9273   11.334   0.9273   11.334   0.0000   0.0000   24.967   10.797  ?   ?  0.000000 10.79688 
1 1 1   13  -25   42 f   40.275   13.073   22.084   13.806   22.084   13.806   0.0000   0.0000   40.275   13.073  ?   ?  0.000000 13.07268 
1 1 1   13  -24    0 o  209.838   7.4236  507.057   35.654  505.303   48.306  509.156   52.844  209.061   10.109  209.687   11.032 -0.6266479 14.96346 
1 1 1   13  -24    1 o  330.704   9.3329  1261.20   70.684  1260.31   97.390  1262.18  102.750  329.680   12.911  329.711   13.623 -0.3097534E-01 18.76949 
1 1 1   13  -24    2 o   33.292   10.336   12.712   8.7127   12.712   8.7127   0.0000   0.0000   33.292   10.336  ?   ?  0.000000 10.33614 
1 1 1   13  -24    3 o  258.940   11.119  775.549   65.850  775.549   65.850   0.0000   0.0000  258.940   11.119  ?   ?  0.000000 11.11909 
1 1 1   13  -24    4 o  275.635   11.502  879.057   72.519  879.057   72.519   0.0000   0.0000  275.635   11.502  ?   ?  0.000000 11.50207 
1 1 1   13  -24    5 o  178.280   6.9300  365.875   28.269  364.561   38.300  367.446   41.899  177.636   9.4390  178.206   10.300 -0.5699921 13.97088 
1 1 1   13  -24    6 o  344.786   9.4634  1370.67   74.728  1314.49  103.475  1431.91  108.035  336.633   13.435  351.368   13.437 -14.73544 19.00177 
1 1 1   13  -24    7 o  314.613   8.9502  1140.71   64.486  1139.85   89.188  1141.65   93.350  313.710   12.426  313.803   13.005 -0.9313965E-01 17.98697 
1 1 1   13  -24    8 o  162.631   6.6810  304.458   24.855  284.137   33.734  328.590   36.762  156.762   9.4308  168.601   9.5503 -11.83994 13.42192 
1 1 1   13  -24    9 o  279.757   8.3178  901.502   53.285  891.253   73.584  912.802   77.265  277.521   11.592  280.759   12.033 -3.238129 16.70768 
1 1 1   13  -24   10 o  261.503   11.681  791.706   69.846   0.0000   0.0000  791.706   69.846  ?   ?   261.503   11.681 0.000000 11.68061 
1 1 1   13  -24   11 o  592.722   20.845  4137.06  282.792   0.0000   0.0000  4137.06  282.792  ?   ?   592.722   20.845 0.000000 20.84458 
1 1 1   13  -24   12 o  282.874   8.3708  921.929   54.223  975.270   75.351  864.645   78.087  290.332   11.343  273.065   12.507 17.26682 16.88498 
1 1 1   13  -24   13 o  211.717   7.2028  516.052   34.908  534.078   48.182  496.137   50.644  214.990   9.8020  207.033   10.707 7.956421 14.51608 
1 1 1   13  -24   14 o   49.866   6.7847   29.108   7.5549   28.802   10.197   29.480   11.249   49.181   9.3866   49.650   10.224 -0.4687805 13.87940 
1 1 1   13  -24   15 o  108.168   6.0231  134.850   14.876  139.172   20.348  129.886   21.804  109.648   8.1534  105.777   9.0797 3.870895 12.20321 
1 1 1   13  -24   16 o  200.802   7.0317  464.318   32.319  490.082   44.728  436.172   46.751  205.918   9.5008  194.045   10.549 11.87279 14.19689 
1 1 1   13  -24   17 o   79.191   8.4663   73.062   15.132   73.062   15.132   0.0000   0.0000   79.191   8.4663  ?   ?  0.000000 8.466320 
1 1 1   13  -24   18 o  382.482   14.276  1704.61  124.951  1704.61  124.951   0.0000   0.0000  382.482   14.276  ?   ?  0.000000 14.27550 
1 1 1   13  -24   20 o  131.132   8.6677  199.151   25.910  199.151   25.910   0.0000   0.0000  131.132   8.6677  ?   ?  0.000000 8.667651 
1 1 1   13  -24   21 o   87.086   6.1526   87.638   12.204  101.512   16.787   72.085   17.773   93.533   7.9029   78.329   10.135 15.20345 12.85213 
1 1 1   13  -24   22 o   68.759   6.6767   54.911   10.392   41.637   13.678   73.036   15.983   59.130   10.474   79.045   8.9791 -19.91572 13.79581 
1 1 1   13  -24   23 o  239.177   7.5890  659.932   41.558  586.015   57.465  740.980   60.172  224.511   11.200  252.754   10.407 -28.24301 15.28915 
1 1 1   13  -24   24 o  258.223   11.497  775.948   67.890   0.0000   0.0000  775.948   67.890  ?   ?   258.223   11.497 0.000000 11.49746 
1 1 1   13  -24   25 o  164.034   9.8602  312.759   36.907   0.0000   0.0000  312.759   36.907  ?   ?   164.034   9.8602 0.000000 9.860181 
1 1 1   13  -24   26 o  175.148   6.7940  354.061   27.227  319.076   37.252  394.184   39.894  165.615   9.8565  184.236   9.4776 -18.62016 13.67389 
1 1 1   13  -24   27 o  135.160   6.3499  210.913   19.620  196.325   26.693  228.055   28.936  129.908   9.0192  140.048   9.0616 -10.14069 12.78510 
1 1 1   13  -24   28 o   26.370   9.9902   5.8127   8.2957   2.2152   11.157   10.261   12.406   26.736   11.092   33.257   12.294 -6.520765 16.55837 
1 1 1   13  -24   29 o  191.399   7.1567  423.880   31.346  441.768   43.883  405.244   44.792  194.587   9.8697  186.117   10.541 8.469666 14.44057 
1 1 1   13  -24   30 o  139.261   6.7899  224.645   21.611  272.030   30.727  178.256   30.402  152.754   8.8119  122.956   10.899 29.79774 14.01529 
1 1 1   13  -24   31 o  213.912   10.358  537.320   50.642  537.320   50.642   0.0000   0.0000  213.912   10.358  ?   ?  0.000000 10.35782 
1 1 1   13  -24   32 o   92.273   10.092  101.093   20.999  101.093   20.999   0.0000   0.0000   92.273   10.092  ?   ?  0.000000 10.09176 
1 1 1   13  -24   33 o   49.265   9.5838   29.460   10.434   30.110   14.828   28.823   14.684   49.191   12.968   48.161   13.000 1.029972 18.36193 
1 1 1   13  -24   34 o  152.150   6.8417  269.995   23.802  261.218   33.205  279.273   34.138  148.307   9.8219  153.400   9.7582 -5.093140 13.84531 
1 1 1   13  -24   35 o   39.296   9.7743   19.044   8.7686   32.783   11.838   2.3434   13.052   51.595   10.369   28.236   11.876 23.35885 15.76522 
1 1 1   13  -24   36 o   20.618   9.4402  -6.2182   10.046   0.0000   0.0000  -6.2182   10.046  ?   ?    20.618   9.4402 0.000000 9.440210 
1 1 1   13  -24   37 o   28.754   10.190   8.9349   8.4080  -3.8599   12.200   20.511   11.604   24.091   10.774   40.390   11.798 -16.29920 15.97711 
1 1 1   13  -24   38 o   94.441   6.9874  105.631   15.021   99.823   20.993  111.723   21.501   90.100   10.352   95.606   9.9557 -5.506157 14.36214 
1 1 1   13  -24   39 o   61.566   7.4546   45.629   10.307   52.711   14.414   38.217   14.745   65.090   9.9773   54.231   12.161 10.85886 15.73010 
1 1 1   13  -24   40 o   28.708   11.575   6.3108   11.727   6.3108   11.727   0.0000   0.0000   28.708   11.575  ?   ?  0.000000 11.57533 
1 1 1   13  -24   41 o   58.221   8.0746   41.636   10.487   41.146   15.413   42.058   14.310   55.523   12.421   56.765   11.393 -1.242016 16.85482 
1 1 1   13  -24   43 o   48.755   11.509   31.939   12.655   31.939   12.655   0.0000   0.0000   48.755   11.509  ?   ?  0.000000 11.50897 
1 1 1   13  -23    0 o  353.120   9.7100  1437.93   78.529  1389.03  108.477  1491.77  113.828  346.025   13.702  358.558   13.874 -12.53329 19.49994 
1 1 1   13  -23    1 f  290.194   8.5831  970.022   57.037  915.146   78.256  1032.21   83.305  281.158   12.170  298.624   12.194 -17.46628 17.22837 
1 1 1   13  -23    2 o  166.024   6.8466  317.279   26.002  298.766   35.158  339.633   38.633  160.768   9.5829  171.406   9.8737 -10.63731 13.75938 
1 1 1   13  -23    3 o  165.084   6.8049  313.666   25.698  280.849   34.560  354.246   38.431  155.846   9.7218  175.115   9.6101 -19.26877 13.66991 
1 1 1   13  -23    4 o  368.824   13.908  1576.99  117.380  1576.99  117.380   0.0000   0.0000  368.824   13.908  ?   ?  0.000000 13.90760 
1 1 1   13  -23    5 o  197.275   9.8198  449.376   44.270  449.376   44.270   0.0000   0.0000  197.275   9.8198  ?   ?  0.000000 9.819762 
1 1 1   13  -23    6 o  347.925   9.5495  1395.00   76.095  1382.35  105.483  1408.72  109.880  345.462   13.344  348.629   13.776 -3.166595 19.17919 
1 1 1   13  -23    7 o  375.627   10.078  1626.77   86.708  1647.99  120.502  1603.98  124.860  377.064   13.965  371.770   14.679 5.293549 20.26066 
1 1 1   13  -23    8 o  229.858   7.5620  608.020   39.793  603.072   54.700  613.583   57.995  228.504   10.470  230.398   11.012 -1.894363 15.19515 
1 1 1   13  -23    9 o  267.231   8.1104  822.060   49.628  814.382   68.490  830.549   72.012  265.450   11.281  267.983   11.750 -2.533142 16.28885 
1 1 1   13  -23   10 o  177.525   6.8354  362.645   27.766  400.313   38.226  320.577   40.398  186.278   8.9781  166.413   10.645 19.86470 13.92572 
1 1 1   13  -23   11 o  160.885   9.6889  299.224   35.569   0.0000   0.0000  299.224   35.569  ?   ?   160.885   9.6889 0.000000 9.688905 
1 1 1   13  -23   12 o  105.514   9.1094  129.124   21.819   0.0000   0.0000  129.124   21.819  ?   ?   105.514   9.1094 0.000000 9.109351 
1 1 1   13  -23   13 f  212.677   7.1571  520.512   34.845  489.469   47.997  555.106   50.668  205.804   10.205  219.217   10.110 -13.41232 14.36477 
1 1 1   13  -23   14 o  200.323   7.0072  461.821   32.129  460.082   44.344  463.743   46.617  199.575   9.7216  200.294   10.186 -0.7192841 14.08064 
1 1 1   13  -23   15 o  204.660   7.0360  482.075   32.962  469.921   45.618  495.353   47.680  201.655   9.8982  207.022   10.077 -5.367218 14.12514 
1 1 1   13  -23   16 o  250.376   10.803  725.058   61.858  725.058   61.858   0.0000   0.0000  250.376   10.803  ?   ?  0.000000 10.80257 
1 1 1   13  -23   17 o   49.554   6.8034   28.755   7.5248   35.345   10.222   20.960   11.118   54.781   8.4079   41.892   11.313 12.88906 14.09537 
1 1 1   13  -23   18 o  106.631   8.7563  131.870   21.216   0.0000   0.0000  131.870   21.216  ?   ?   106.631   8.7563 0.000000 8.756330 
1 1 1   13  -23   19 o  148.194   6.3594  252.910   21.554  246.777   29.794  259.644   31.221  146.046   8.9417  149.789   9.1356 -3.742905 12.78329 
1 1 1   13  -23   20 o  450.637   16.244  2376.28  167.534  2376.28  167.534   0.0000   0.0000  450.637   16.244  ?   ?  0.000000 16.24378 
1 1 1   13  -23   21 o  245.418   10.733  697.892   60.241  697.892   60.241   0.0000   0.0000  245.418   10.733  ?   ?  0.000000 10.73334 
1 1 1   13  -23   22 o  133.715   6.2455  206.043   19.092  199.238   26.395  213.510   27.647  131.130   8.8322  135.749   8.9339 -4.619293 12.56270 
1 1 1   13  -23   23 o  195.068   6.8895  438.479   30.760  421.564   42.738  456.658   44.307  190.742   9.8069  198.552   9.7642 -7.809357 13.83892 
1 1 1   13  -23   24 f  298.985   8.5696  1032.31   58.676  1018.21   81.979  1047.12   84.019  295.839   12.113  299.969   12.244 -4.130341 17.22339 
1 1 1   13  -23   25 f  277.591   11.865  896.935   75.330   0.0000   0.0000  896.935   75.330  ?   ?   277.591   11.865 0.000000 11.86501 
1 1 1   13  -23   26 o  170.123   9.7487  336.121   37.861   0.0000   0.0000  336.121   37.861  ?   ?   170.123   9.7487 0.000000 9.748710 
1 1 1   13  -23   27 o   74.170   6.7233   63.895   11.308   69.760   14.523   54.865   18.020   77.270   8.3302   67.655   12.061 9.614723 14.65810 
1 1 1   13  -23   28 o  172.519   6.6946  343.547   26.426  332.603   36.375  355.779   38.457  169.166   9.4169  174.924   9.6272 -5.758148 13.46705 
1 1 1   13  -23   29 o  339.525   9.4177  1338.13   73.231  1391.04  102.798  1283.61  104.348  344.203   13.051  330.151   13.818 14.05176 19.00700 
1 1 1   13  -23   30 o   93.445   7.1136  101.441   15.124  109.003   21.287   93.733   21.491   96.337   9.7741   89.029   10.747 7.308411 14.52718 
1 1 1   13  -23   31 o  155.366   6.7559  279.414   24.005  293.693   33.145  263.663   34.812  158.656   9.1520  149.980   10.186 8.676071 13.69321 
1 1 1   13  -23   32 o  141.486   9.8432  235.058   31.727   0.0000   0.0000  235.058   31.727  ?   ?   141.486   9.8432 0.000000 9.843190 
1 1 1   13  -23   33 o   73.483   10.247   64.574   16.793   64.574   16.793   0.0000   0.0000   73.483   10.247  ?   ?  0.000000 10.24715 
1 1 1   13  -23   34 o  187.650   7.1402  410.080   30.659  454.927   43.072  364.017   43.652  196.429   9.5941  174.923   10.941 21.50615 14.55134 
1 1 1   13  -23   35 o   70.853   7.7137   59.334   12.327   64.360   17.392   54.261   17.475   72.856   10.735   66.365   11.924 6.490623 16.04424 
1 1 1   13  -23   36 o   24.843   9.2511   5.7503   7.0483   3.3147   10.193   7.9816   9.7565   26.046   10.683   29.065   10.872 -3.019033 15.24257 
1 1 1   13  -23   37 o   34.853   12.383   13.428   12.422   0.0000   0.0000   13.428   12.422  ?   ?    34.853   12.383 0.000000 12.38299 
1 1 1   13  -23   38 o   45.520   12.872   26.572   14.028   26.572   14.028   0.0000   0.0000   45.520   12.872  ?   ?  0.000000 12.87164 
1 1 1   13  -23   39 o   73.122   9.9203   65.798   16.201   65.798   16.201   0.0000   0.0000   73.122   9.9203  ?   ?  0.000000 9.920291 
1 1 1   13  -23   40 o   22.533   9.3615   2.1814   7.9631  -5.3151   11.674   8.7037   10.890   22.649   10.296   29.902   11.418 -7.253025 15.37426 
1 1 1   13  -23   41 o   62.371   12.027   50.790   16.573   0.0000   0.0000   50.790   16.573  ?   ?    62.371   12.027 0.000000 12.02676 
1 1 1   13  -23   42 o   63.368   7.6679   48.957   10.913   38.852   14.638   61.600   16.373   54.027   12.118   69.423   10.626 -15.39539 16.11662 
1 1 1   13  -23   43 o   29.491   11.738   7.8788   11.900   7.8788   11.900   0.0000   0.0000   29.491   11.738  ?   ?  0.000000 11.73834 
1 1 1   13  -23   44 o  111.541   9.8945  158.280   25.038  158.280   25.038   0.0000   0.0000  111.541   9.8945  ?   ?  0.000000 9.894499 
1 1 1   13  -22    0 o  193.241   7.2455  429.751   32.040  450.501   43.623  405.445   47.214  197.555   9.6616  187.182   11.052 10.37265 14.67967 
1 1 1   13  -22    1 o  143.072   6.6596  235.640   21.783  235.707   29.278  235.557   32.599  142.840   8.9868  142.658   10.032 0.1821442 13.46848 
1 1 1   13  -22    2 o  165.413   6.8335  314.852   25.857  288.904   34.818  346.760   38.610  158.120   9.6514  173.269   9.7598 -15.14902 13.72597 
1 1 1   13  -22    3 o  449.977   11.524  2336.65  118.782  2293.98  165.536  2381.94  170.542  444.356   16.278  452.739   16.459 -8.382385 23.14890 
1 1 1   13  -22    4 o  160.439   6.7485  296.174   24.765  289.781   33.525  303.854   36.743  158.425   9.2714  162.155   9.9319 -3.729568 13.58685 
1 1 1   13  -22    5 o  205.461   9.9574  487.127   46.761  487.127   46.761   0.0000   0.0000  205.461   9.9574  ?   ?  0.000000 9.957419 
1 1 1   13  -22    6 o  204.609   9.9094  483.054   46.342  483.054   46.342   0.0000   0.0000  204.609   9.9094  ?   ?  0.000000 9.909383 
1 1 1   13  -22    7 o  177.221   9.3986  362.390   38.047  362.390   38.047   0.0000   0.0000  177.221   9.3986  ?   ?  0.000000 9.398612 
1 1 1   13  -22    8 o  183.826   6.9635  388.705   29.292  392.949   40.075  383.836   42.921  184.548   9.5045  182.284   10.313 2.264587 14.02498 
1 1 1   13  -22    9 o  316.511   9.0055  1153.30   65.276  1235.67   90.655  1064.61   94.069  327.059   12.112  303.239   13.566 23.82007 18.18639 
1 1 1   13  -22   10 o  109.185   6.2223  137.323   15.510  126.992   21.242  149.119   22.699  104.695   8.9360  113.528   8.7902 -8.833099 12.53473 
1 1 1   13  -22   11 o  118.452   6.1662  161.537   16.686  151.733   22.637  173.202   24.693  114.533   8.6865  122.390   8.8608 -7.857162 12.40846 
1 1 1   13  -22   12 o  222.566   10.673  572.100   54.295   0.0000   0.0000  572.100   54.295  ?   ?   222.566   10.673 0.000000 10.67260 
1 1 1   13  -22   13 o  187.292   9.9587  405.123   42.605   0.0000   0.0000  405.123   42.605  ?   ?   187.292   9.9587 0.000000 9.958671 
1 1 1   13  -22   14 o  293.332   12.234  995.323   82.088   0.0000   0.0000  995.323   82.088  ?   ?   293.332   12.234 0.000000 12.23420 
1 1 1   13  -22   15 o  250.689   10.792  726.042   61.874  726.042   61.874   0.0000   0.0000  250.689   10.792  ?   ?  0.000000 10.79174 
1 1 1   13  -22   16 o  142.074   6.2472  232.304   20.297  229.436   27.888  235.534   29.598  140.927   8.6742  142.740   9.0923 -1.813400 12.56625 
1 1 1   13  -22   17 o  492.910   17.661  2838.14  199.238   0.0000   0.0000  2838.14  199.238  ?   ?   492.910   17.661 0.000000 17.66072 
1 1 1   13  -22   18 o  247.682   7.6805  706.333   43.557  717.057   60.651  694.912   62.593  249.044   10.648  245.056   11.171 3.988708 15.43295 
1 1 1   13  -22   19 o   70.700   6.2069   57.873   9.9578   66.191   13.611   48.294   14.607   75.421   7.9939   63.899   10.323 11.52145 13.05635 
1 1 1   13  -22   20 o  146.488   6.3473  247.095   21.265  259.138   29.452  233.980   30.734  149.740   8.6162  142.132   9.4868 7.607819 12.81558 
1 1 1   13  -22   21 o   91.948   8.2385   98.145   17.182   98.145   17.182   0.0000   0.0000   91.948   8.2385  ?   ?  0.000000 8.238495 
1 1 1   13  -22   22 o  279.243   11.531  904.249   73.657  904.249   73.657   0.0000   0.0000  279.243   11.531  ?   ?  0.000000 11.53103 
1 1 1   13  -22   23 o  225.245   7.3412  584.659   37.856  608.149   52.694  559.602   54.422  229.200   10.053  219.665   10.841 9.535217 14.78470 
1 1 1   13  -22   24 o  152.692   6.4183  268.637   22.417  264.069   31.054  273.607   32.391  151.003   9.0119  153.676   9.2370 -2.673065 12.90494 
1 1 1   13  -22   25 o  163.467   6.6372  307.988   24.821  302.683   33.874  314.138   36.473  161.643   9.1790  164.581   9.7103 -2.937927 13.36202 
1 1 1   13  -22   26 o   46.287   13.147   25.604   14.601   0.0000   0.0000   25.604   14.601  ?   ?    46.287   13.147 0.000000 13.14694 
1 1 1   13  -22   27 o  383.399   14.639  1724.34  128.426   0.0000   0.0000  1724.34  128.426  ?   ?   383.399   14.639 0.000000 14.63862 
1 1 1   13  -22   28 o  198.484   7.0556  454.652   32.053  410.661   44.122  503.813   46.643  187.898   10.282  208.311   9.7947 -20.41270 14.20079 
1 1 1   13  -22   29 o   63.566   6.9387   47.131   9.9472   51.449   13.090   41.232   15.302   66.109   8.8606   58.469   11.823 7.639317 14.77482 
1 1 1   13  -22   30 o   88.849   6.9825   91.622   14.108   93.264   20.585   90.167   19.373   89.015   10.276   87.607   9.8148 1.408142 14.21012 
1 1 1   13  -22   31 o  156.891   6.7506  284.622   24.223  275.199   34.204  294.103   34.308  153.535   9.7686  158.827   9.4657 -5.291748 13.60237 
1 1 1   13  -22   32 o  236.833   7.7093  650.256   41.800  679.267   58.663  620.336   59.576  240.839   10.652  229.807   11.344 11.03247 15.56065 
1 1 1   13  -22   33 o   26.563   9.8462   6.4754   7.9669  -9.2322   12.959   16.020   10.101   23.147   10.644   36.735   11.078 -13.58769 15.36255 
1 1 1   13  -22   34 o   37.625   13.172   15.322   14.016   15.322   14.016   0.0000   0.0000   37.625   13.172  ?   ?  0.000000 13.17193 
1 1 1   13  -22   35 o  111.047   6.6860  143.680   16.942  129.132   24.077  157.947   23.843  104.116   10.219  115.683   9.0629 -11.56705 13.65879 
1 1 1   13  -22   36 o  101.272   6.8878  119.974   15.896  107.002   22.177  133.679   22.795   94.383   10.423  106.002   9.4804 -11.61857 14.08979 
1 1 1   13  -22   37 o   58.251   7.8514   40.502   10.218   26.912   15.340   51.340   13.699   46.227   13.582   65.182   9.4424 -18.95565 16.54135 
1 1 1   13  -22   39 o   45.876   12.907   27.073   14.142   0.0000   0.0000   27.073   14.142  ?   ?    45.876   12.907 0.000000 12.90709 
1 1 1   13  -22   40 o  129.669   6.8585  198.781   20.315  212.705   28.201  183.762   29.289  132.448   9.3482  122.148   10.564 10.29939 14.10589 
1 1 1   13  -22   41 o   74.080   7.1756   65.719   12.033   70.597   16.221   59.750   17.944   75.595   9.5750   68.152   11.919 7.442680 15.28899 
1 1 1   13  -22   42 o   40.628   9.2292   20.916   8.3996   6.3090   12.738   32.156   11.173   29.365   11.981   50.240   10.053 -20.87525 15.63987 
1 1 1   13  -22   43 o  144.233   6.8283  248.784   22.513  238.191   30.967  260.661   32.789  138.080   9.8475  144.320   9.9719 -6.239502 14.01471 
1 1 1   13  -22   44 o   95.876   9.9476  116.356   21.547  116.356   21.547   0.0000   0.0000   95.876   9.9476  ?   ?  0.000000 9.947579 
1 1 1   13  -22   45 o   55.519   12.151   42.281   15.035   42.281   15.035   0.0000   0.0000   55.519   12.151  ?   ?  0.000000 12.15149 
1 1 1   13  -21    0 o  123.578   6.5348  175.863   18.447  179.025   24.907  172.021   27.454  124.456   8.7865  121.843   9.9146 2.612221 13.24773 
1 1 1   13  -21    1 o  542.254   13.334  3395.83  165.749  3237.94  231.883  3560.77  237.009  527.036   19.225  552.953   18.724 -25.91675 26.83626 
1 1 1   13  -21    2 o  391.715   10.403  1767.80   93.333  1725.52  129.682  1813.24  134.433  386.022   14.681  395.681   14.847 -9.659119 20.87978 
1 1 1   13  -21    3 o  443.163   11.367  2264.21  115.383  2199.63  160.851  2332.66  165.604  435.513   16.139  448.508   16.133 -12.99509 22.81959 
1 1 1   13  -21    4 o  378.278   10.088  1647.91   87.404  1566.23  121.426  1735.74  125.913  367.870   14.427  387.351   14.204 -19.48080 20.24525 
1 1 1   13  -21    5 o  141.378   6.5814  229.985   21.272  234.372   28.805  224.724   31.547  142.504   8.8614  139.403   9.9368 3.100906 13.31403 
1 1 1   13  -21    6 o  156.591   6.7427  282.076   24.148  299.161   32.921  262.177   35.529  161.059   8.9516  150.576   10.356 10.48265 13.68843 
1 1 1   13  -21    7 o  259.824   11.106  778.875   66.000  778.875   66.000   0.0000   0.0000  259.824   11.106  ?   ?  0.000000 11.10627 
1 1 1   13  -21    8 o  709.246   24.045  5900.88  390.392  5900.88  390.392   0.0000   0.0000  709.246   24.045  ?   ?  0.000000 24.04549 
1 1 1   13  -21    9 o  482.225   12.233  2682.66  135.126  2913.23  189.240  2442.80  193.010  501.233   16.492  458.279   18.409 42.95465 24.71591 
1 1 1   13  -21   10 o  153.579   6.5199  271.291   22.903  289.417   31.268  250.312   33.640  158.435   8.6417  147.148   10.032 11.28729 13.24119 
1 1 1   13  -21   11 o   65.800   6.1800   50.139   9.2129   52.264   12.599   47.697   13.506   66.911   8.3983   63.696   9.5429 3.214928 12.71215 
1 1 1   13  -21   12 o  280.363   8.2544  904.269   52.995  889.383   73.479  920.407   76.505  277.554   11.574  282.314   11.847 -4.759705 16.56227 
1 1 1   13  -21   13 o  107.344   6.0778  132.704   14.895  129.186   20.286  136.818   21.940  105.670   8.4446  108.715   8.8809 -3.044304 12.25484 
1 1 1   13  -21   16 o  421.121   15.552  2058.69  149.881   0.0000   0.0000  2058.69  149.881  ?   ?   421.121   15.552 0.000000 15.55202 
1 1 1   13  -21   17 o  285.502   8.3155  938.323   54.367  959.568   75.768  915.777   78.055  288.160   11.493  281.366   12.130 6.793518 16.70978 
1 1 1   13  -21   18 o  214.556   7.1691  529.685   35.212  563.700   48.999  493.358   50.637  221.001   9.6950  206.560   10.730 14.44135 14.46144 
1 1 1   13  -21   19 o  365.648   14.002  1551.73  117.152   0.0000   0.0000  1551.73  117.152  ?   ?   365.648   14.002 0.000000 14.00200 
1 1 1   13  -21   20 o  121.049   6.0697  168.748   16.790  150.663   22.976  189.470   24.594  114.040   8.8580  128.022   8.4271 -13.98126 12.22621 
1 1 1   13  -21   21 o  170.343   6.5810  334.018   25.650  340.116   35.588  327.425   37.004  171.567   9.0808  168.241   9.6346 3.325989 13.23958 
1 1 1   13  -21   22 o  325.517   12.690  1229.82   94.519  1229.82   94.519   0.0000   0.0000  325.517   12.690  ?   ?  0.000000 12.69048 
1 1 1   13  -21   23 o  205.036   9.8058  486.353   45.957  486.353   45.957   0.0000   0.0000  205.036   9.8058  ?   ?  0.000000 9.805812 
1 1 1   13  -21   24 o  123.522   6.1576  175.835   17.381  177.363   24.014  174.154   25.190  123.756   8.5165  122.548   9.0299 1.208084 12.41243 
1 1 1   13  -21   25 o  108.018   6.0951  134.575   15.032  126.727   20.740  143.261   21.818  104.459   8.7409  111.125   8.6321 -6.666191 12.28480 
1 1 1   13  -21   26 o   85.626   6.5015   84.830   12.667   67.781   16.523  109.126   19.725   75.985   9.7071   96.823   8.9895 -20.83784 13.23026 
1 1 1   13  -21   27 o   79.914   6.6033   73.994   11.989   61.442   15.244   94.352   19.413   72.322   9.4179   89.849   9.5724 -17.52660 13.42865 
1 1 1   13  -21   29 o  269.030   11.742  843.830   72.241   0.0000   0.0000  843.830   72.241  ?   ?   269.030   11.742 0.000000 11.74175 
1 1 1   13  -21   30 o  207.610   7.1758  497.730   34.101  445.045   47.002  556.284   49.550  195.456   10.529  218.777   9.9055 -23.32124 14.45584 
1 1 1   13  -21   31 o   83.617   7.4224   81.347   14.080  111.889   20.074   51.769   19.755   97.866   9.0499   65.249   13.646 32.61687 16.37446 
1 1 1   13  -21   32 o   33.954   12.012   11.865   11.679   11.865   11.679   0.0000   0.0000   33.954   12.012  ?   ?  0.000000 12.01211 
1 1 1   13  -21   33 o  163.386   6.8871  309.074   25.738  295.029   35.871  323.980   36.952  158.776   9.9043  166.471   9.7251 -7.695236 13.88068 
1 1 1   13  -21   34 o  132.661   6.6689  204.085   20.216  206.541   28.586  201.628   28.594  132.689   9.4595  131.054   9.5839 1.634827 13.46602 
1 1 1   13  -21   35 o   91.967   10.021  100.436   20.787  100.436   20.787   0.0000   0.0000   91.967   10.021  ?   ?  0.000000 10.02144 
1 1 1   13  -21   36 o   70.206   11.248   59.914   17.492   59.914   17.492   0.0000   0.0000   70.206   11.248  ?   ?  0.000000 11.24776 
1 1 1   13  -21   37 o   25.461   10.485   2.8467   9.8697   2.8467   9.8697   0.0000   0.0000   25.461   10.485  ?   ?  0.000000 10.48507 
1 1 1   13  -21   38 o   24.963   9.8703   4.4350   8.3613   11.178   12.017  -1.8926   11.641   33.027   12.119   24.561   10.776 8.465960 16.21674 
1 1 1   13  -21   39 o   64.001   11.738   51.300   16.588   0.0000   0.0000   51.300   16.588  ?   ?    64.001   11.738 0.000000 11.73837 
1 1 1   13  -21   40 o   82.326   10.740   83.686   19.786   0.0000   0.0000   83.686   19.786  ?   ?    82.326   10.740 0.000000 10.73969 
1 1 1   13  -21   41 o   37.131   10.174   17.407   8.9152   9.5976   12.558   25.341   12.658   31.699   12.221   44.213   12.127 -12.51433 17.21685 
1 1 1   13  -21   42 o   68.789   7.7402   57.234   11.994   63.960   16.562   49.815   17.393   71.329   10.437   61.491   12.757 9.838551 16.48298 
1 1 1   13  -21   43 o   69.107   8.2590   58.509   12.826   48.692   16.787   72.276   19.879   60.543   12.509   74.413   12.066 -13.86974 17.38001 
1 1 1   13  -21   44 o   91.483   7.1709  100.910   14.919  121.215   20.459   77.854   21.801   98.848   9.1316   76.236   12.936 22.61260 15.83470 
1 1 1   13  -21   45 o   40.768   12.753   22.726   13.237   22.726   13.237   0.0000   0.0000   40.768   12.753  ?   ?  0.000000 12.75321 
1 1 1   13  -21   46 o   59.949   16.650   56.867   23.695   56.867   23.695   0.0000   0.0000   59.949   16.650  ?   ?  0.000000 16.64972 
1 1 1   13  -20    0 o  629.668   15.183  4585.04  219.158  4427.99  307.554  4747.06  312.375  615.532   21.830  637.586   21.402 -22.05359 30.57131 
1 1 1   13  -20    1 o  532.587   13.226  3272.56  161.483  3283.87  226.041  3260.77  230.775  531.515   18.580  529.453   19.045 2.061890 26.60649 
1 1 1   13  -20    2 o  273.408   8.3837  859.815   52.484  883.555   72.387  833.502   76.208  276.750   11.434  268.628   12.409 8.121674 16.87369 
1 1 1   13  -20    3 o  216.449   7.4615  538.710   36.968  509.757   50.526  572.068   54.233  210.212   10.518  222.702   10.654 -12.48981 14.97116 
1 1 1   13  -20    4 o  221.633   7.5125  564.796   38.114  543.884   52.113  588.849   55.889  217.160   10.499  225.936   10.822 -8.776382 15.07797 
1 1 1   13  -20    5 o  169.763   6.8233  331.398   26.500  311.588   36.083  354.596   39.047  164.334   9.6201  175.330   9.7531 -10.99609 13.69926 
1 1 1   13  -20    6 o  472.346   11.891  2571.34  128.659  2483.41  179.882  2663.44  184.093  462.885   16.981  479.454   16.775 -16.56946 23.86920 
1 1 1   13  -20    7 o  789.236   18.570  7223.84  335.978  7107.44  472.999  7342.39  477.319  777.707   26.569  790.614   26.373 -12.90643 37.43598 
1 1 1   13  -20    8 o  311.865   12.366  1122.37   88.236  1122.37   88.236   0.0000   0.0000  311.865   12.366  ?   ?  0.000000 12.36642 
1 1 1   13  -20    9 o  227.412   10.328  596.174   53.703  596.174   53.703   0.0000   0.0000  227.412   10.328  ?   ?  0.000000 10.32810 
1 1 1   13  -20   10 o  588.007   20.197  4024.08  271.853  4024.08  271.853   0.0000   0.0000  588.007   20.197  ?   ?  0.000000 20.19749 
1 1 1   13  -20   11 o  449.166   11.312  2324.49  116.385  2134.11  162.798  2523.51  166.450  429.088   16.581  466.947   15.571 -37.85901 22.74664 
1 1 1   13  -20   12 o  167.350   6.6255  322.027   25.368  330.977   34.789  311.864   37.070  169.442   8.9884  164.362   9.8841 5.080185 13.35988 
1 1 1   13  -20   13 o  217.667   10.056  546.283   50.045  546.283   50.045   0.0000   0.0000  217.667   10.056  ?   ?  0.000000 10.05642 
1 1 1   13  -20   14 o  546.222   13.330  3443.48  166.921  3397.25  234.544  3490.92  237.611  540.331   18.964  547.744   18.952 -7.412415 26.81057 
1 1 1   13  -20   15 o  389.850   14.671  1759.58  130.885   0.0000   0.0000  1759.58  130.885  ?   ?   389.850   14.671 0.000000 14.67135 
1 1 1   13  -20   16 o   32.169   10.396   11.546   8.7368   0.0000   0.0000   11.546   8.7368  ?   ?    32.169   10.396 0.000000 10.39613 
1 1 1   13  -20   17 o  179.888   6.7035  372.163   27.596  400.029   38.226  341.835   39.878  186.269   8.9784  172.005   10.159 14.26407 13.55765 
1 1 1   13  -20   18 o  326.022   9.0212  1223.86   67.358  1253.67   94.132  1192.58   96.428  329.293   12.492  321.013   13.131 8.279572 18.12405 
1 1 1   13  -20   19 o  353.531   9.5162  1440.04   77.054  1463.76  107.907  1415.37  110.066  355.570   13.261  349.500   13.764 6.069580 19.11344 
1 1 1   13  -20   20 o   60.313   6.3867   42.251   8.6965   47.471   11.893   36.252   12.749   63.700   8.3449   55.181   10.461 8.519238 13.38149 
1 1 1   13  -20   21 o  216.551   7.1865  539.701   35.627  550.912   49.565  527.718   51.244  218.393   9.9260  213.639   10.495 4.753464 14.44566 
1 1 1   13  -20   22 o  182.047   9.3577  382.915   38.922  382.915   38.922   0.0000   0.0000  182.047   9.3577  ?   ?  0.000000 9.357677 
1 1 1   13  -20   23 o   94.054   5.9700  102.045   12.806   96.577   17.457  108.414   18.842   91.190   8.4469   96.641   8.5944 -5.451042 12.05048 
1 1 1   13  -20   24 o   93.964   8.2290  102.459   17.547  102.459   17.547   0.0000   0.0000   93.964   8.2290  ?   ?  0.000000 8.228980 
1 1 1   13  -20   25 o   50.034   9.6008   29.854   10.612   29.854   10.612   0.0000   0.0000   50.034   9.6008  ?   ?  0.000000 9.600783 
1 1 1   13  -20   26 o  115.447   8.8137  154.618   23.149   0.0000   0.0000  154.618   23.149  ?   ?   115.447   8.8137 0.000000 8.813661 
1 1 1   13  -20   27 o  116.557   6.3180  156.716   16.819  142.486   22.540  174.589   25.262  110.754   8.9540  122.654   9.0481 -11.89986 12.72956 
1 1 1   13  -20   28 o  164.086   6.6008  310.352   24.779  283.100   34.053  341.019   36.123  156.214   9.5547  171.570   9.2182 -15.35681 13.27659 
1 1 1   13  -20   29 o  205.402   10.413  490.090   48.870   0.0000   0.0000  490.090   48.870  ?   ?   205.402   10.413 0.000000 10.41263 
1 1 1   13  -20   30 f   36.999   12.812   14.485   13.241   0.0000   0.0000   14.485   13.241  ?   ?    36.999   12.812 0.000000 12.81180 
1 1 1   13  -20   31 o  165.618   6.6361  316.595   25.144  303.228   34.583  331.586   36.624  161.517   9.3802  168.896   9.4973 -7.378647 13.34864 
1 1 1   13  -20   32 o  170.901   6.8869  337.439   26.926  354.013   37.905  320.556   38.256  174.438   9.5149  165.805   10.113 8.633514 13.88539 
1 1 1   13  -20   33 o  110.227   6.6986  140.743   16.847  148.356   23.060  132.030   24.671  112.715   8.9991  105.985   10.283 6.730034 13.66499 
1 1 1   13  -20   34 o  135.808   6.7993  213.684   21.101  233.134   29.454  193.176   30.244  141.276   9.1436  128.189   10.381 13.08665 13.83339 
1 1 1   13  -20   35 o  123.016   6.6567  175.599   18.702  179.950   26.574  171.329   26.326  123.785   9.4358  120.719   9.5916 3.066208 13.45490 
1 1 1   13  -20   36 o  194.486   10.161  446.194   45.147  446.194   45.147   0.0000   0.0000  194.486   10.161  ?   ?  0.000000 10.16144 
1 1 1   13  -20   37 o  122.060   9.1614  176.124   25.448  176.124   25.448   0.0000   0.0000  122.060   9.1614  ?   ?  0.000000 9.161448 
1 1 1   13  -20   38 o  108.564   6.7364  137.819   16.683  166.375   23.797  110.220   23.395  118.517   8.8219   95.497   10.880 23.01976 14.00721 
1 1 1   13  -20   40 o   56.103   11.188   39.459   13.884   0.0000   0.0000   39.459   13.884  ?   ?    56.103   11.188 0.000000 11.18812 
1 1 1   13  -20   41 o   64.178   10.701   51.377   15.190   0.0000   0.0000   51.377   15.190  ?   ?    64.178   10.701 0.000000 10.70096 
1 1 1   13  -20   42 o   54.129   8.4574   35.900   10.152   55.147   14.945   19.414   13.832   66.518   10.120   39.269   13.102 27.24936 16.55494 
1 1 1   13  -20   43 o   61.576   8.7004   46.727   11.940   57.786   15.558   30.883   18.623   67.671   10.358   47.355   15.166 20.31651 18.36582 
1 1 1   13  -20   44 o   84.518   7.4577   86.358   14.301   90.695   18.846   80.471   21.959   85.049   9.8479   77.922   12.732 7.126915 16.09630 
1 1 1   13  -20   45 o   17.214   7.5994  -1.1946   5.8733   3.2043   6.9578 -12.1000   10.955   21.964   8.8945   19.041   9.0746 2.922461 12.70667 
1 1 1   13  -20   46 o   36.766   15.279   13.923   21.223   13.923   21.223   0.0000   0.0000   36.766   15.279  ?   ?  0.000000 15.27941 
1 1 1   13  -20   47 o   56.503   16.817   51.724   23.395   51.724   23.395   0.0000   0.0000   56.503   16.817  ?   ?  0.000000 16.81674 
1 1 1   13  -19    0 o  299.431   12.809  1035.38   87.721   0.0000   0.0000  1035.38   87.721  ?   ?   299.431   12.809 0.000000 12.80888 
1 1 1   13  -19    1 o  336.097   9.4320  1299.65   72.601  1284.33  100.748  1316.21  104.712  333.510   13.203  337.563   13.559 -4.052979 18.92562 
1 1 1   13  -19    2 o  229.295   7.6951  604.473   40.392  612.355   55.512  595.605   58.881  230.484   10.534  227.201   11.341 3.283325 15.47841 
1 1 1   13  -19    3 o  698.372   16.661  5639.12  266.744  5620.79  375.010  5657.88  379.496  693.842   23.611  696.017   23.819 -2.175476 33.53868 
1 1 1   13  -19    4 o  353.115   9.7196  1434.44   78.605  1473.21  109.301  1392.91  113.126  357.284   13.368  347.236   14.242 10.04825 19.53307 
1 1 1   13  -19    5 o  291.718   8.5894  978.431   57.379  964.266   79.425  993.894   82.984  289.173   12.007  293.537   12.360 -4.364441 17.23185 
1 1 1   13  -19    6 o  417.586   10.969  2007.26  104.910  2189.91  146.561  1815.34  150.237  435.460   14.703  396.013   16.586 39.44751 22.16418 
1 1 1   13  -19    7 o  304.820   8.7465  1068.29   61.056  1036.06   84.737  1103.09   88.050  299.723   12.359  309.268   12.445 -9.545410 17.53898 
1 1 1   13  -19    8 o  164.149   6.6338  309.753   24.912  283.118   34.017  340.557   36.583  156.667   9.5165  171.899   9.3183 -15.23206 13.31893 
1 1 1   13  -19    9 o  669.028   22.673  5214.52  347.237  5214.52  347.237   0.0000   0.0000  669.028   22.673  ?   ?  0.000000 22.67304 
1 1 1   13  -19   10 o  278.659   11.500  895.103   73.307  895.103   73.307   0.0000   0.0000  278.659   11.500  ?   ?  0.000000 11.50032 
1 1 1   13  -19   11 o  378.537   14.075  1654.68  121.928  1654.68  121.928   0.0000   0.0000  378.537   14.075  ?   ?  0.000000 14.07520 
1 1 1   13  -19   12 o  276.250   11.408  879.812   72.092  879.812   72.092   0.0000   0.0000  276.250   11.408  ?   ?  0.000000 11.40833 
1 1 1   13  -19   13 o  261.473   7.9109  785.970   47.364  760.510   65.655  813.598   68.395  256.818   11.179  265.636   11.257 -8.817841 15.86445 
1 1 1   13  -19   14 o  587.268   14.238  3980.50  191.679  4089.02  269.587  3869.55  272.589  592.977   19.860  576.486   20.660 16.49078 28.65715 
1 1 1   13  -19   15 o  271.259   8.1067  846.134   50.354  911.665   70.112  776.322   72.365  281.218   10.896  259.276   12.209 21.94281 16.36436 
1 1 1   13  -19   16 o   69.959   9.2754   57.255   14.510   0.0000   0.0000   57.255   14.510  ?   ?    69.959   9.2754 0.000000 9.275447 
1 1 1   13  -19   17 o  200.247   10.108  462.640   46.251   0.0000   0.0000  462.640   46.251  ?   ?   200.247   10.108 0.000000 10.10785 
1 1 1   13  -19   18 o  162.509   9.4612  304.853   35.095   0.0000   0.0000  304.853   35.095  ?   ?   162.509   9.4612 0.000000 9.461249 
1 1 1   13  -19   19 o  102.737   5.9833  121.581   14.031  136.006   19.475  106.014   20.232  108.497   7.8838   95.535   9.3578 12.96151 12.23608 
1 1 1   13  -19   20 o  228.477   7.3747  600.495   38.576  655.562   53.782  542.146   55.362  238.406   9.8618  216.562   11.189 21.84369 14.91491 
1 1 1   13  -19   21 o   67.109   6.1056   52.144   9.2903   57.245   12.964   46.759   13.320   70.075   8.2268   63.031   9.5142 7.043980 12.57781 
1 1 1   13  -19   22 o   86.962   5.8771   87.242   11.648   79.566   15.984   95.933   17.008   82.714   8.5526   90.946   8.2475 -8.231430 11.88144 
1 1 1   13  -19   23 o  162.331   8.9641  304.411   33.229  304.411   33.229   0.0000   0.0000  162.331   8.9641  ?   ?  0.000000 8.964118 
1 1 1   13  -19   24 o  102.960   5.9827  122.198   14.060  102.700   19.151  144.994   20.708   93.988   8.9982  111.941   8.1249 -17.95375 12.12359 
1 1 1   13  -19   25 o  322.138   12.593  1204.53   92.818  1204.53   92.818   0.0000   0.0000  322.138   12.593  ?   ?  0.000000 12.59294 
1 1 1   13  -19   26 o  178.208   9.2760  367.366   37.765  367.366   37.765   0.0000   0.0000  178.208   9.2760  ?   ?  0.000000 9.276034 
1 1 1   13  -19   27 o  163.978   6.5048  309.750   24.404  310.497   33.717  308.927   35.366  163.802   9.0139  163.303   9.4878 0.4994965 13.08695 
1 1 1   13  -19   28 o   30.597   7.9329   11.191   5.6101   15.871   7.2248   4.0849   8.9034   36.368   8.7686   25.667   10.174 10.70137 13.43105 
1 1 1   13  -19   29 o  251.246   7.7585  728.268   44.633  631.188   61.756  834.432   64.581  232.936   11.601  268.238   10.523 -35.30197 15.66268 
1 1 1   13  -19   30 o   43.106   11.978   22.246   12.260   0.0000   0.0000   22.246   12.260  ?   ?    43.106   11.978 0.000000 11.97778 
1 1 1   13  -19   31 o  217.794   10.576  551.742   52.645   0.0000   0.0000  551.742   52.645  ?   ?   217.794   10.576 0.000000 10.57585 
1 1 1   13  -19   32 o   38.517   8.8259   17.846   7.6258   8.5504   9.7117   32.794   12.315   29.947   10.909   52.206   10.651 -22.25927 15.24666 
1 1 1   13  -19   33 o  143.048   6.4513  236.350   21.101  218.376   28.857  257.008   30.936  136.932   9.2468  148.630   9.1233 -11.69760 12.98997 
1 1 1   13  -19   34 o  186.098   7.0697  400.695   30.106  387.902   41.960  414.267   43.220  182.222   10.084  188.344   10.046 -6.121384 14.23431 
1 1 1   13  -19   35 o   62.399   8.3255   45.969   11.612   37.250   16.439   54.652   16.405   55.060   13.196   67.489   10.981 -12.42911 17.16731 
1 1 1   13  -19   36 o  125.193   9.1676  183.948   26.128  183.948   26.128   0.0000   0.0000  125.193   9.1676  ?   ?  0.000000 9.167560 
1 1 1   13  -19   37 o  105.311   9.6923  131.367   23.137  131.367   23.137   0.0000   0.0000  105.311   9.6923  ?   ?  0.000000 9.692273 
1 1 1   13  -19   39 o   58.187   8.5471   40.662   11.062   54.155   15.637   27.147   15.650   66.604   10.596   46.478   13.734 20.12534 17.34672 
1 1 1   13  -19   40 o   60.800   7.8098   44.178   10.634   26.133   14.152   67.585   16.118   45.394   12.959   74.710   9.6350 -29.31588 16.14861 
1 1 1   13  -19   41 f  136.951   10.050  227.336   31.334   0.0000   0.0000  227.336   31.334  ?   ?   136.951   10.050 0.000000 10.05044 
1 1 1   13  -19   42 o   37.314   13.784   15.596   15.590   0.0000   0.0000   15.596   15.590  ?   ?    37.314   13.784 0.000000 13.78399 
1 1 1   13  -19   43 o  108.556   6.8869  140.107   17.050  131.000   23.312  150.583   25.002  102.940   10.005  110.434   9.9836 -7.493080 14.13385 
1 1 1   13  -19   44 o   91.965   6.9868  101.271   14.620  101.456   18.817  100.990   23.221   90.677   9.1786   88.566   11.725 2.110847 14.89009 
1 1 1   13  -19   45 o   47.242   9.2432   28.271   9.6518   34.779   12.746   19.523   14.777   51.551   11.113   38.809   13.529 12.74124 17.50831 
1 1 1   13  -19   46 o   32.238   12.302   11.555   12.634   31.155   21.074   0.5567   15.786   46.165   16.152   28.332   12.485 17.83364 20.41493 
1 1 1   13  -19   47 o   75.932   15.038   84.527   25.250   84.527   25.250   0.0000   0.0000   75.932   15.038  ?   ?  0.000000 15.03799 
1 1 1   13  -18    0 o  487.627   17.735  2755.21  197.924   0.0000   0.0000  2755.21  197.924  ?   ?   487.627   17.735 0.000000 17.73515 
1 1 1   13  -18    1 o  390.264   15.032  1759.84  134.234   0.0000   0.0000  1759.84  134.234  ?   ?   390.264   15.032 0.000000 15.03198 
1 1 1   13  -18    2 o   53.262   7.5305   33.212   8.9386   28.458   11.948   39.254   13.470   48.787   10.952   57.527   10.605 -8.739620 15.24514 
1 1 1   13  -18    3 o  549.896   13.519  3483.19  170.423  3443.80  238.998  3523.95  243.083  545.099   19.156  551.380   19.261 -6.280579 27.16449 
1 1 1   13  -18    4 o  371.320   10.042  1585.75   85.404  1603.16  118.999  1567.26  122.643  372.771   13.950  368.463   14.548 4.308624 20.15545 
1 1 1   13  -18    5 o  135.870   6.5374  212.321   20.302  215.515   27.878  208.713   29.626  136.689   8.9458  134.432   9.6780 2.257355 13.17914 
1 1 1   13  -18    6 o  474.202   11.944  2588.45  129.743  2531.07  181.708  2648.12  185.313  467.904   16.968  478.627   16.916 -10.72293 23.95969 
1 1 1   13  -18    7 o  164.917   6.7145  312.615   25.332  320.396   34.687  303.722   37.082  166.768   9.1078  162.269   10.017 4.498978 13.53877 
1 1 1   13  -18    8 o  433.614   11.173  2163.34  110.975  2227.43  155.223  2096.33  158.719  439.243   15.439  425.931   16.285 13.31161 22.44051 
1 1 1   13  -18    9 o  425.848   11.001  2086.40  107.303  2130.71  150.041  2040.01  153.518  429.616   15.259  420.218   15.965 9.397766 22.08440 
1 1 1   13  -18   10 o  336.822   9.2353  1304.21   71.243  1223.98   99.187  1389.71  102.395  325.767   13.310  347.220   12.886 -21.45319 18.52568 
1 1 1   13  -18   11 o   83.156   8.4383   80.221   15.864   80.221   15.864   0.0000   0.0000   83.156   8.4383  ?   ?  0.000000 8.438312 
1 1 1   13  -18   12 f  306.809   12.166  1084.99   85.402  1084.99   85.402   0.0000   0.0000  306.809   12.166  ?   ?  0.000000 12.16648 
1 1 1   13  -18   13 o  865.748   20.278  8691.09  402.455  8890.30  567.470  8489.48  570.861  870.330   28.480  849.852   29.345 20.47852 40.89354 
1 1 1   13  -18   14 o  121.707   9.1096  171.147   25.232   0.0000   0.0000  171.147   25.232  ?   ?   121.707   9.1096 0.000000 9.109610 
1 1 1   13  -18   15 o  615.119   14.823  4366.54  209.020  4522.04  294.196  4208.04  297.022  623.685   20.605  601.206   21.586 22.47919 29.84147 
1 1 1   13  -18   16 o  375.243   9.9035  1620.28   85.118  1579.82  119.103  1662.51  121.689  369.790   14.075  379.371   14.016 -9.580353 19.86390 
1 1 1   13  -18   17 o  385.123   10.114  1707.31   89.213  1727.93  124.949  1685.86  127.419  386.669   14.120  381.823   14.584 4.846558 20.29911 
1 1 1   13  -18   18 o  510.830   18.064  3030.98  211.201   0.0000   0.0000  3030.98  211.201  ?   ?   510.830   18.064 0.000000 18.06358 
1 1 1   13  -18   19 o   42.336   10.483   21.449   10.119   0.0000   0.0000   21.449   10.119  ?   ?    42.336   10.483 0.000000 10.48270 
1 1 1   13  -18   20 o  101.371   5.9536  118.368   13.775  121.476   18.765  114.737   20.284  102.493   8.0511   99.479   8.9915 3.013885 12.06924 
1 1 1   13  -18   21 o  300.394   8.5573  1038.57   58.869  1096.29   82.295  978.089   84.245  308.097   11.673  290.790   12.668 17.30670 17.22593 
1 1 1   13  -18   22 o  134.082   6.1953  206.891   18.992  220.917   26.208  191.383   27.559  138.351   8.3015  128.600   9.4133 9.751373 12.55087 
1 1 1   13  -18   23 o  287.664   8.3500  952.822   55.006  1039.82   76.961  861.970   78.648  299.984   11.211  272.790   12.611 27.19391 16.87338 
1 1 1   13  -18   24 o  407.704   10.544  1918.96   98.470  1915.03  138.219  1923.01  140.320  405.857   14.881  406.626   15.079 -0.7688904 21.18548 
1 1 1   13  -18   25 o  239.147   7.5253  658.551   41.205  653.026   57.427  664.415   59.156  237.613   10.569  239.634   10.796 -2.020569 15.10836 
1 1 1   13  -18   26 o   73.435   8.6088   62.971   14.218   62.971   14.218   0.0000   0.0000   73.435   8.6088  ?   ?  0.000000 8.608771 
1 1 1   13  -18   27 o  301.776   12.082  1057.01   83.414  1057.01   83.414   0.0000   0.0000  301.776   12.082  ?   ?  0.000000 12.08187 
1 1 1   13  -18   28 o  282.812   8.2840  922.685   53.650  976.458   75.061  866.524   76.710  290.151   11.306  273.010   12.288 17.14066 16.69840 
1 1 1   13  -18   29 o  112.674   6.1104  146.418   15.724  137.362   21.630  156.568   22.899  108.764   8.7487  116.178   8.6603 -7.414055 12.31015 
1 1 1   13  -18   30 o   43.458   7.9959   22.456   7.6725   13.141   9.5153   39.770   12.972   34.006   10.836   57.801   10.161 -23.79436 14.85431 
1 1 1   13  -18   31 o  176.105   9.8257  360.072   39.510   0.0000   0.0000  360.072   39.510  ?   ?   176.105   9.8257 0.000000 9.825673 
1 1 1   13  -18   32 o  171.928   9.8114  343.594   38.510   0.0000   0.0000  343.594   38.510  ?   ?   171.928   9.8114 0.000000 9.811364 
1 1 1   13  -18   33 o  138.659   6.3692  221.958   20.192  197.382   27.442  250.971   29.816  130.210   9.2537  146.983   8.8904 -16.77335 12.83237 
1 1 1   13  -18   34 o   75.432   6.7146   66.142   11.490   52.898   14.544   88.134   18.742   66.808   9.7862   86.620   9.5992 -19.81108 13.70819 
1 1 1   13  -18   35 o  164.092   9.4405  314.164   35.363  314.164   35.363   0.0000   0.0000  164.092   9.4405  ?   ?  0.000000 9.440515 
1 1 1   13  -18   36 o  245.549   7.8613  700.160   44.195  693.279   61.609  707.455   63.432  242.787   11.099  245.137   11.318 -2.350388 15.85185 
1 1 1   13  -18   37 o   42.483   12.172   21.956   12.463   0.0000   0.0000   21.956   12.463  ?   ?    42.483   12.172 0.000000 12.17228 
1 1 1   13  -18   38 o   60.787   12.089   45.528   16.253   45.528   16.253   0.0000   0.0000   60.787   12.089  ?   ?  0.000000 12.08924 
1 1 1   13  -18   39 o  107.030   9.6093  136.442   23.327  136.442   23.327   0.0000   0.0000  107.030   9.6093  ?   ?  0.000000 9.609285 
1 1 1   13  -18   40 o  157.060   6.8811  288.733   24.716  281.410   34.220  296.719   35.735  153.445   9.7791  157.465   9.9503 -4.020111 13.95134 
1 1 1   13  -18   41 o   68.260   11.157   57.768   16.856   57.768   16.856   0.0000   0.0000   68.260   11.157  ?   ?  0.000000 11.15680 
1 1 1   13  -18   42 o   94.056   11.139  109.523   23.551   0.0000   0.0000  109.523   23.551  ?   ?    94.056   11.139 0.000000 11.13853 
1 1 1   13  -18   44 o   26.223   9.9907   6.5379   8.3251   4.8258   10.225   9.9038   14.338   26.526   10.768   32.680   12.924 -6.153599 16.82202 
1 1 1   13  -18   45 o   29.385   10.349   10.005   8.6612   2.2275   10.595   25.673   15.038   25.087   10.633   43.527   13.590 -18.44071 17.25508 
1 1 1   13  -18   46 f   36.949   11.885   17.826   11.428  -6.3308   17.688   35.133   14.972   27.367   12.529   50.708   12.862 -23.34086 17.95571 
1 1 1   13  -18   47 o   12.170   6.0919 -19.0479   7.1718 -32.5599   15.260 -15.2176   8.1249   18.587   9.2369   14.460   7.1016 4.127111 11.65133 
1 1 1   13  -18   48 o   65.104   16.024   65.532   23.751   65.532   23.751   0.0000   0.0000   65.104   16.024  ?   ?  0.000000 16.02379 
1 1 1   13  -18   49 o   29.227   13.284  -1.4123   19.426  -1.4123   19.426   0.0000   0.0000   29.227   13.284  ?   ?  0.000000 13.28383 
1 1 1   13  -17    0 o  625.344   21.730  4543.81  311.040   0.0000   0.0000  4543.81  311.040  ?   ?   625.344   21.730 0.000000 21.72990 
1 1 1   13  -17    1 o  238.883   11.430  657.740   62.410   0.0000   0.0000  657.740   62.410  ?   ?   238.883   11.430 0.000000 11.42965 
1 1 1   13  -17    2 o  511.616   18.339  3028.37  214.744   0.0000   0.0000  3028.37  214.744  ?   ?   511.616   18.339 0.000000 18.33921 
1 1 1   13  -17    3 o  291.020   12.525  976.070   83.362   0.0000   0.0000  976.070   83.362  ?   ?   291.020   12.525 0.000000 12.52463 
1 1 1   13  -17    4 o  235.232   7.7576  635.789   41.776  652.477   57.845  617.595   60.398  238.053   10.627  231.508   11.416 6.545364 15.59608 
1 1 1   13  -17    5 o  826.747   19.349  7898.22  366.715  7786.21  516.702  8011.90  520.546  817.007   27.627  828.877   27.433 -11.86957 38.93362 
1 1 1   13  -17    6 o  657.987   15.705  4988.60  236.889  4890.34  333.165  5089.08  336.890  649.344   22.415  662.491   22.214 -13.14691 31.55758 
1 1 1   13  -17    7 o  431.321   11.057  2139.30  109.241  2024.94  152.821  2258.80  156.215  418.892   15.943  442.546   15.422 -23.65421 22.18133 
1 1 1   13  -17    8 o  795.624   18.665  7309.04  340.435  7286.71  479.659  7331.70  483.257  791.070   26.487  793.455   26.606 -2.385193 37.54211 
1 1 1   13  -17    9 o  470.295   11.785  2544.24  126.960  2409.15  177.802  2684.77  181.348  456.743   17.011  482.317   16.425 -25.57327 23.64658 
1 1 1   13  -17   10 o  331.622   12.845  1266.91   97.467  1266.91   97.467   0.0000   0.0000  331.622   12.845  ?   ?  0.000000 12.84513 
1 1 1   13  -17   11 o  307.407   8.7097  1085.86   61.317  1027.14   85.322  1148.58   88.179  298.576   12.493  315.799   12.203 -17.22311 17.46403 
1 1 1   13  -17   12 o  438.340   15.725  2217.67  157.759  2217.67  157.759   0.0000   0.0000  438.340   15.725  ?   ?  0.000000 15.72491 
1 1 1   13  -17   14 o  643.023   21.786  4801.38  320.677  4801.38  320.677   0.0000   0.0000  643.023   21.786  ?   ?  0.000000 21.78560 
1 1 1   13  -17   15 o  328.878   9.0918  1243.45   68.481  1286.11   95.669  1198.63   98.069  334.038   12.515  322.344   13.300 11.69406 18.26256 
1 1 1   13  -17   16 o  413.898   10.666  1971.27  101.120  1976.35  141.725  1966.00  144.322  413.655   14.970  412.501   15.288 1.153717 21.39714 
1 1 1   13  -17   17 o  495.628   12.269  2828.55  139.402  2818.90  195.853  2838.46  198.461  493.365   17.344  495.025   17.516 -1.659943 24.64972 
1 1 1   13  -17   18 o  468.420   11.734  2527.88  125.906  2527.90  176.783  2527.86  179.360  467.254   16.530  467.181   16.774 0.7312012E-01 23.55043 
1 1 1   13  -17   19 o  217.060   10.403  543.330   51.615   0.0000   0.0000  543.330   51.615  ?   ?   217.060   10.403 0.000000 10.40308 
1 1 1   13  -17   20 o  228.915   10.590  604.483   55.424   0.0000   0.0000  604.483   55.424  ?   ?   228.915   10.590 0.000000 10.59013 
1 1 1   13  -17   21 o  253.665   7.7551  740.056   45.044  785.130   62.864  692.496   64.574  260.916   10.532  244.860   11.536 16.05640 15.62058 
1 1 1   13  -17   22 o  297.333   8.4936  1017.38   57.835  1070.35   80.902  962.013   82.710  304.462   11.612  288.440   12.538 16.02167 17.08970 
1 1 1   13  -17   23 o  173.586   6.5985  346.593   26.210  360.678   36.324  331.295   37.857  176.822   8.9904  169.344   9.7934 7.478607 13.29430 
1 1 1   13  -17   24 o  232.981   7.4068  624.577   39.509  643.162   55.018  604.787   56.772  236.023   10.192  228.748   10.857 7.275375 14.89175 
1 1 1   13  -17   25 o  242.267   7.5856  675.657   42.077  707.541   58.692  641.939   60.356  247.468   10.369  235.536   11.210 11.93231 15.27011 
1 1 1   13  -17   26 o  331.027   9.1179  1263.59   69.126  1314.35   96.811  1210.79   98.736  336.716   12.564  322.919   13.367 13.79730 18.34446 
1 1 1   13  -17   27 o  233.527   10.398  631.040   55.527  631.040   55.527   0.0000   0.0000  233.527   10.398  ?   ?  0.000000 10.39818 
1 1 1   13  -17   29 o  150.033   6.3869  259.341   21.917  259.162   30.317  259.536   31.721  149.625   8.8786  149.663   9.2914 -0.3846741E-01 12.85144 
1 1 1   13  -17   30 o  178.445   6.6841  366.936   27.295  357.966   37.733  376.781   39.531  175.791   9.3973  180.324   9.5974 -4.533157 13.43202 
1 1 1   13  -17   31 o  181.033   6.7616  377.800   28.012  337.386   38.495  423.283   40.838  170.496   9.8914  191.153   9.3477 -20.65749 13.60955 
1 1 1   13  -17   32 o  188.102   6.8799  408.102   29.617  404.513   40.938  412.044   42.900  186.723   9.5960  188.368   9.9701 -1.645020 13.83790 
1 1 1   13  -17   33 o  188.106   10.075  411.518   43.286   0.0000   0.0000  411.518   43.286  ?   ?   188.106   10.075 0.000000 10.07471 
1 1 1   13  -17   34 o   64.924   9.0826   49.740   13.149   49.740   13.149   0.0000   0.0000   64.924   9.0826  ?   ?  0.000000 9.082609 
1 1 1   13  -17   35 o   99.482   6.4378  114.603   14.603  120.957   19.180  105.841   22.525  101.883   8.2834   94.760   10.547 7.123077 13.41133 
1 1 1   13  -17   36 o  153.617   6.8197  273.193   23.956  278.727   33.324  267.275   34.463  154.470   9.4559  151.082   10.007 3.388321 13.76781 
1 1 1   13  -17   37 o  108.682   6.6870  137.154   16.580  146.246   23.544  128.209   23.352  111.590   9.2876  104.264   9.8882 7.326836 13.56596 
1 1 1   13  -17   38 f   89.143   7.0229   92.775   14.236   72.844   19.805  114.080   20.477   77.684   11.465   98.311   9.1922 -20.62704 14.69530 
1 1 1   13  -17   39 o   73.609   7.5784   63.843   12.606   56.607   17.534   71.583   18.135   68.008   11.667   77.069   10.540 -9.060318 15.72286 
1 1 1   13  -17   40 o  156.315   9.6536  290.647   34.424  290.647   34.424   0.0000   0.0000  156.315   9.6536  ?   ?  0.000000 9.653611 
1 1 1   13  -17   41 o   38.396   10.817   18.281   9.9260   24.524   12.850   9.0457   15.629   44.116   12.264   33.899   13.466 10.21676 18.21375 
1 1 1   13  -17   42 o   54.308   9.3535   36.175   11.225   24.996   14.528   52.732   17.680   44.262   13.271   64.463   12.415 -20.20100 18.17247 
1 1 1   13  -17   43 o   44.961   9.4055   25.192   9.3824   23.800   12.411   27.048   14.334   43.028   12.086   45.594   13.051 -2.566025 17.78754 
1 1 1   13  -17   44 f   62.174   13.560   51.401   18.782   0.0000   0.0000   51.401   18.782  ?   ?    62.174   13.560 0.000000 13.56035 
1 1 1   13  -17   45 o   77.672   7.3953   72.726   13.009   63.709   16.857   86.005   20.457   70.800   10.721   82.117   11.155 -11.31700 15.47180 
1 1 1   13  -17   46 o   25.007   10.492   2.8580   10.150   15.615   14.395  -9.7524   14.312   36.021   13.256   23.410   10.910 12.61132 17.16852 
1 1 1   13  -17   47 o   20.170   9.0707  -2.8086   8.7785 -10.4119   15.848   0.5568   10.544   24.418   11.413   23.896   10.373 0.5219975 15.42286 
1 1 1   13  -17   48 o   70.518   9.6488   63.873   15.190   50.947   23.471   73.188   19.925   56.564   16.846   73.255   12.300 -16.69036 20.85888 
1 1 1   13  -17   49 o   28.832   13.135  -2.3256   19.135  -2.3256   19.135   0.0000   0.0000   28.832   13.135  ?   ?  0.000000 13.13536 
1 1 1   13  -16    0 o  348.197   9.7109  1393.75   77.439  1394.21  108.161  1393.27  110.922  347.769   13.593  347.599   13.948 0.1705017 19.47635 
1 1 1   13  -16    1 o  309.150   12.988  1101.37   91.842   0.0000   0.0000  1101.37   91.842  ?   ?   309.150   12.988 0.000000 12.98796 
1 1 1   13  -16    2 o  570.907   20.024  3770.86  261.661   0.0000   0.0000  3770.86  261.661  ?   ?   570.907   20.024 0.000000 20.02386 
1 1 1   13  -16    3 o   53.890   10.437   34.495   12.428   0.0000   0.0000   34.495   12.428  ?   ?    53.890   10.437 0.000000 10.43654 
1 1 1   13  -16    4 o  555.433   19.527  3565.46  248.254   0.0000   0.0000  3565.46  248.254  ?   ?   555.433   19.527 0.000000 19.52726 
1 1 1   13  -16    5 o  655.113   15.735  4941.12  236.303  5083.37  332.501  4795.97  335.892  662.747   21.915  643.462   22.807 19.28534 31.62947 
1 1 1   13  -16    6 o  568.850   13.899  3721.65  181.256  3788.77  254.641  3652.71  258.062  572.714   19.423  562.180   20.056 10.53333 27.91962 
1 1 1   13  -16    7 o  117.380   6.3038  158.490   16.900  150.829   22.960  167.548   24.967  114.295   8.8314  120.474   9.1077 -6.178276 12.68638 
1 1 1   13  -16    8 o  284.096   8.4164  927.064   54.754  924.880   76.100  929.409   78.840  283.480   11.735  284.135   12.132 -0.6549683 16.87896 
1 1 1   13  -16    9 o  356.116   13.520  1460.33  110.173  1460.33  110.173   0.0000   0.0000  356.116   13.520  ?   ?  0.000000 13.51995 
1 1 1   13  -16   10 o  465.503   11.757  2491.47  125.368  2508.51  175.729  2473.80  178.907  466.406   16.461  463.092   16.881 3.314575 23.57807 
1 1 1   13  -16   11 o  435.510   11.110  2180.35  110.834  2119.25  155.223  2243.91  158.309  428.719   15.821  441.187   15.677 -12.46829 22.27290 
1 1 1   13  -16   12 f  419.484   15.502  2028.93  148.821   0.0000   0.0000  2028.93  148.821  ?   ?   419.484   15.502 0.000000 15.50234 
1 1 1   13  -16   13 o  440.093   11.178  2227.00  112.685  2161.09  157.883  2295.44  160.881  432.825   15.939  446.125   15.755 -13.30023 22.41194 
1 1 1   13  -16   14 o   50.773   9.6096   30.582   10.775   30.582   10.775   0.0000   0.0000   50.773   9.6096  ?   ?  0.000000 9.609622 
1 1 1   13  -16   15 o  452.998   16.118  2368.91  167.111  2368.91  167.111   0.0000   0.0000  452.998   16.118  ?   ?  0.000000 16.11771 
1 1 1   13  -16   16 o  550.612   13.438  3490.30  169.618  3603.65  238.566  3374.43  241.207  558.042   18.675  539.742   19.526 18.29956 27.01899 
1 1 1   13  -16   17 o  411.447   10.635  1947.48  100.227  2010.05  140.523  1882.69  142.995  417.324   14.711  403.720   15.479 13.60443 21.35483 
1 1 1   13  -16   18 o  249.285   7.6751  714.166   43.809  693.869   60.937  735.877   63.025  245.389   10.859  252.716   10.905 -7.327423 15.38942 
1 1 1   13  -16   19 o  470.128   11.746  2544.21  126.597  2540.43  177.806  2548.09  180.290  468.507   16.581  469.156   16.790 -0.6493835 23.59765 
1 1 1   13  -16   20 o  553.901   19.306  3564.96  244.770   0.0000   0.0000  3564.96  244.770  ?   ?   553.901   19.306 0.000000 19.30597 
1 1 1   13  -16   21 o  130.744   8.9017  197.406   26.521   0.0000   0.0000  197.406   26.521  ?   ?   130.744   8.9017 0.000000 8.901703 
1 1 1   13  -16   22 o  196.945   6.8812  445.972   31.020  455.695   43.145  435.569   44.629  198.806   9.4943  194.286   10.054 4.519974 13.82866 
1 1 1   13  -16   23 o  197.001   6.8827  446.296   31.035  463.391   43.179  428.026   44.638  200.462   9.4224  192.548   10.148 7.913452 13.84825 
1 1 1   13  -16   24 o  150.695   6.3203  261.243   21.786  271.704   30.030  249.622   31.653  153.459   8.5701  146.964   9.4453 6.495132 12.75383 
1 1 1   13  -16   25 o  265.662   7.9603  812.330   48.425  854.714   67.590  767.629   69.413  272.030   10.860  257.599   11.786 14.43103 16.02630 
1 1 1   13  -16   26 o  529.270   13.047  3242.50  158.298  3392.05  222.828  3090.13  224.921  538.646   18.071  513.473   19.141 25.17230 26.32405 
1 1 1   13  -16   27 o  218.344   7.2061  548.851   36.020  539.120   50.115  559.250   51.808  215.932   10.152  219.906   10.305 -3.974289 14.46625 
1 1 1   13  -16   28 o  130.684   6.1591  196.713   18.400  185.286   25.249  209.652   26.869  126.501   8.7607  134.600   8.7554 -8.098495 12.38578 
1 1 1   13  -16   29 o  350.254   13.367  1427.49  107.132  1427.49  107.132   0.0000   0.0000  350.254   13.367  ?   ?  0.000000 13.36695 
1 1 1   13  -16   30 o  262.216   11.097  797.590   66.557  797.590   66.557   0.0000   0.0000  262.216   11.097  ?   ?  0.000000 11.09736 
1 1 1   13  -16   31 o  292.899   8.4594  990.461   56.742  999.613   79.253  980.836   81.275  293.254   11.813  290.335   12.239 2.919464 17.00986 
1 1 1   13  -16   32 o  214.495   7.2470  530.655   35.584  455.112   48.935  615.420   51.836  197.847   10.831  230.424   9.8357 -32.57748 14.63018 
1 1 1   13  -16   33 o   87.295   8.5478   88.855   16.887   88.855   16.887   0.0000   0.0000   87.295   8.5478  ?   ?  0.000000 8.547806 
1 1 1   13  -16   34 o  299.246   12.512  1047.60   85.641   0.0000   0.0000  1047.60   85.641  ?   ?   299.246   12.512 0.000000 12.51162 
1 1 1   13  -16   35 o  178.025   6.7940  366.025   27.676  360.522   38.059  372.202   40.318  176.057   9.4646  178.780   9.8759 -2.722885 13.67889 
1 1 1   13  -16   36 o   70.588   11.409   59.663   17.832   0.0000   0.0000   59.663   17.832  ?   ?    70.588   11.409 0.000000 11.40896 
1 1 1   13  -16   37 o   79.282   7.1269   73.295   12.815   73.147   18.579   73.430   17.699   78.406   10.609   78.709   10.037 -0.3027878 14.60452 
1 1 1   13  -16   38 o   76.870   7.3858   69.172   12.855   60.924   17.949   77.858   18.420   71.057   11.404   80.892   10.157 -9.834480 15.27161 
1 1 1   13  -16   39 o  248.333   7.9140  719.877   44.996  701.986   62.405  739.250   64.939  243.012   11.232  249.261   11.395 -6.249451 16.00010 
1 1 1   13  -16   40 o   73.521   7.5946   63.781   12.616   59.885   16.114   69.950   20.279   70.385   10.291   75.475   12.131 -5.090233 15.90839 
1 1 1   13  -16   41 o   62.755   10.518   48.228   14.597   48.228   14.597   0.0000   0.0000   62.755   10.518  ?   ?  0.000000 10.51843 
1 1 1   13  -16   42 o   78.773   7.1471   73.387   12.766   69.264   17.211   78.428   19.034   75.318   10.232   80.029   10.638 -4.710266 14.76060 
1 1 1   13  -16   43 o  102.244   6.7458  123.299   15.723  117.812   21.294  129.877   23.314   98.562   9.5435  103.270   9.9719 -4.708420 13.80283 
1 1 1   13  -16   44 o   87.229   7.1555   90.645   14.183   99.277   18.577   78.583   21.960   90.293   9.0988   78.125   12.697 12.16780 15.62056 
1 1 1   13  -16   45 o  107.365   10.333  143.700   25.118   0.0000   0.0000  143.700   25.118  ?   ?   107.365   10.333 0.000000 10.33264 
1 1 1   13  -16   46 o   64.020   8.0066   50.138   11.494   56.328   14.619   40.114   18.604   66.905   9.8236   53.459   14.716 13.44527 17.69398 
1 1 1   13  -16   47 o   20.303   9.0877  -2.4720   8.6987  -3.1272   16.025  -2.1984   10.358   27.192   12.240   22.349   9.9661 4.843014 15.78400 
1 1 1   13  -16   48 o   85.373   8.2046   90.260   15.860   82.018   22.434   98.496   22.424   77.138   13.158   86.144   11.654 -9.005089 17.57717 
1 1 1   13  -16   49 o   60.336   10.837   48.581   14.438   56.497   22.157   42.738   19.034   60.414   15.816   53.024   14.994 7.390545 21.79346 
1 1 1   13  -16   50 o   25.325   10.919   2.3916   11.522  -6.5350   19.439   7.2267   14.307   27.677   12.836   29.792   12.475 -2.115311 17.89985 
1 1 1   13  -15    0 o  282.601   8.5952  917.557   55.619  893.234   77.489  943.403   79.881  278.498   12.167  286.222   12.202 -7.724579 17.23135 
1 1 1   13  -15    1 o   31.450   8.9070   11.640   6.7117   19.557   9.0759   2.0863   9.9707   40.468   9.8723   25.539   10.530 14.92924 14.43416 
1 1 1   13  -15    2 o  346.052   9.6185  1375.82   76.230  1333.86  106.601  1419.73  109.052  340.322   13.692  351.137   13.573 -10.81461 19.27938 
1 1 1   13  -15    3 o  282.080   12.267  915.935   79.136   0.0000   0.0000  915.935   79.136  ?   ?   282.080   12.267 0.000000 12.26702 
1 1 1   13  -15    4 o  436.327   16.152  2193.74  161.278   0.0000   0.0000  2193.74  161.278  ?   ?   436.327   16.152 0.000000 16.15155 
1 1 1   13  -15    5 o  553.405   19.421  3533.90  246.007   0.0000   0.0000  3533.90  246.007  ?   ?   553.405   19.421 0.000000 19.42136 
1 1 1   13  -15    6 o  313.232   9.0071  1126.82   64.610  1198.12   90.083  1051.29   92.718  322.739   12.198  302.170   13.418 20.56955 18.13376 
1 1 1   13  -15    7 o  345.958   9.5248  1374.65   75.469  1376.80  105.420  1372.38  108.087  345.897   13.320  345.303   13.682 0.5934753 19.09442 
1 1 1   13  -15    8 o  570.654   19.612  3756.90  256.180  3756.90  256.180   0.0000   0.0000  570.654   19.612  ?   ?  0.000000 19.61186 
1 1 1   13  -15    9 o  620.531   14.972  4427.49  212.989  4633.44  299.712  4217.36  302.733  633.573   20.663  604.163   21.894 29.40942 30.10486 
1 1 1   13  -15   10 o  379.918   10.072  1658.00   87.643  1604.97  122.525  1713.56  125.417  373.374   14.341  385.831   14.204 -12.45752 20.18464 
1 1 1   13  -15   11 o  514.354   18.173  3051.02  213.941   0.0000   0.0000  3051.02  213.941  ?   ?   514.354   18.173 0.000000 18.17256 
1 1 1   13  -15   12 o  127.037   6.3198  185.554   18.347  197.736   25.113  171.609   26.870  131.003   8.4065  121.887   9.6962 9.116249 12.83292 
1 1 1   13  -15   13 o  184.124   6.8383  389.423   28.814  380.189   39.726  399.674   41.856  181.736   9.5689  186.326   9.8340 -4.590073 13.72118 
1 1 1   13  -15   14 o  283.414   8.2708  922.577   53.679  853.219   74.664  996.781   77.228  272.226   11.994  294.332   11.468 -22.10571 16.59370 
1 1 1   13  -15   15 o  219.395   10.121  553.962   50.766  553.962   50.766   0.0000   0.0000  219.395   10.121  ?   ?  0.000000 10.12085 
1 1 1   13  -15   16 o  304.659   12.092  1068.75   84.286  1068.75   84.286   0.0000   0.0000  304.659   12.092  ?   ?  0.000000 12.09222 
1 1 1   13  -15   17 o  301.686   12.000  1048.24   82.829  1048.24   82.829   0.0000   0.0000  301.686   12.000  ?   ?  0.000000 12.00044 
1 1 1   13  -15   18 o  293.823   8.4484  992.106   56.847  1045.26   79.336  936.017   81.496  301.273   11.508  284.946   12.507 16.32660 16.99565 
1 1 1   13  -15   19 o  652.768   15.580  4916.12  233.137  5049.69  328.456  4780.50  330.970  659.194   21.765  641.040   22.557 18.15405 31.34550 
1 1 1   13  -15   20 o   98.015   6.0150  110.650   13.450   95.658   18.383  127.924   19.732   90.809   8.9463  105.216   8.2466 -14.40664 12.16733 
1 1 1   13  -15   21 o  433.633   11.044  2165.29  109.694  2221.74  154.054  2107.23  156.231  438.317   15.355  426.696   16.000 11.62103 22.17616 
1 1 1   13  -15   22 o  261.650   11.303  789.766   67.635   0.0000   0.0000  789.766   67.635  ?   ?   261.650   11.303 0.000000 11.30260 
1 1 1   13  -15   23 o  224.709   10.489  582.548   53.883   0.0000   0.0000  582.548   53.883  ?   ?   224.709   10.489 0.000000 10.48893 
1 1 1   13  -15   24 o  328.716   9.0333  1243.84   68.007  1262.79   95.125  1224.02   97.263  330.557   12.576  325.329   13.068 5.227966 18.13646 
1 1 1   13  -15   25 o  438.009   11.160  2213.40  111.968  2303.27  157.307  2121.11  159.408  445.512   15.426  427.201   16.307 18.31104 22.44711 
1 1 1   13  -15   26 o   57.625   6.3497   38.601   8.2492   42.794   11.485   34.132   11.856   60.399   8.5323   53.575   10.021 6.824066 13.16154 
1 1 1   13  -15   27 o  187.716   6.7437  405.492   28.973  398.073   40.197  413.513   41.797  185.632   9.4773  189.177   9.6699 -3.544846 13.53980 
1 1 1   13  -15   28 o  238.826   7.5486  656.839   41.276  715.696   57.605  594.732   59.174  248.854   10.119  226.549   11.431 22.30559 15.26593 
1 1 1   13  -15   29 f  227.119   7.3466  594.161   38.200  584.306   53.155  604.688   54.936  224.685   10.348  228.543   10.514 -3.857819 14.75159 
1 1 1   13  -15   30 o  353.430   13.447  1454.10  108.753  1454.10  108.753   0.0000   0.0000  353.430   13.447  ?   ?  0.000000 13.44722 
1 1 1   13  -15   31 o  159.061   9.0112  292.922   32.724  292.922   32.724   0.0000   0.0000  159.061   9.0112  ?   ?  0.000000 9.011161 
1 1 1   13  -15   32 o  207.603   9.8902  499.533   46.934  499.533   46.934   0.0000   0.0000  207.603   9.8902  ?   ?  0.000000 9.890201 
1 1 1   13  -15   33 o  258.908   7.9028  773.883   46.851  777.099   65.260  770.462   67.301  258.572   11.035  257.332   11.437 1.240387 15.89267 
1 1 1   13  -15   34 o  296.080   8.5244  1013.82   57.799  952.489   80.515  1079.02   83.022  285.593   12.327  304.179   11.929 -18.58545 17.15393 
1 1 1   13  -15   35 o   62.688   11.951   47.301   16.548   0.0000   0.0000   47.301   16.548  ?   ?    62.688   11.951 0.000000 11.95107 
1 1 1   13  -15   36 o  160.834   9.9805  301.778   36.617   0.0000   0.0000  301.778   36.617  ?   ?   160.834   9.9805 0.000000 9.980456 
1 1 1   13  -15   37 o   82.304   6.6686   78.723   12.474   60.549   16.100  106.020   19.732   71.401   10.119   95.087   9.1655 -23.68555 13.65311 
1 1 1   13  -15   38 o  173.410   6.9046  348.537   27.393  338.409   37.676  359.895   39.898  169.951   9.7108  175.175   9.9766 -5.224045 13.92240 
1 1 1   13  -15   39 o   34.543   10.851   13.985   9.5728   23.890   13.353   3.5111   13.731   44.194   12.579   29.787   12.327 14.40648 17.61190 
1 1 1   13  -15   40 o  112.118   6.8165  146.649   17.437  138.579   23.933  155.779   25.457  107.985   9.7738  114.531   9.7898 -6.545311 13.83351 
1 1 1   13  -15   41 o  157.388   6.8312  289.264   24.589  267.469   33.670  314.169   35.993  149.842   9.8567  162.536   9.7040 -12.69366 13.83192 
1 1 1   13  -15   42 o   41.008   11.987   20.962   11.977   20.962   11.977   0.0000   0.0000   41.008   11.987  ?   ?  0.000000 11.98745 
1 1 1   13  -15   43 o  118.011   6.8494  163.951   18.450  157.462   24.542  172.384   27.980  114.299   9.4507  119.051   10.355 -4.751808 14.01954 
1 1 1   13  -15   44 o   61.186   7.8222   45.117   10.721   37.776   13.253   59.020   18.238   54.661   10.958   68.036   12.139 -13.37476 16.35336 
1 1 1   13  -15   45 o   36.748   9.6585   17.078   8.2417   18.784   9.7632   12.847   15.373   38.344   10.702   35.183   13.533 3.161098 17.25317 
1 1 1   13  -15   46 o   30.373   12.630   5.8546   14.511   0.0000   0.0000   5.8546   14.511  ?   ?    30.373   12.630 0.000000 12.62956 
1 1 1   13  -15   47 o   27.447   11.498   4.0282   12.159   41.427   20.279 -16.9624   15.193   53.607   15.578   22.102   10.575 31.50530 18.82846 
1 1 1   13  -15   48 o   31.386   11.973   10.808   11.966   12.970   19.817   9.5670   15.011   36.157   14.870   32.191   13.054 3.966164 19.78718 
1 1 1   13  -15   49 f   22.283   10.162  -4.3169   11.493   19.954   18.913 -18.5272   14.471   38.746   14.982   20.664   9.9963 18.08130 18.01082 
1 1 1   13  -15   50 o   31.951   11.989   12.474   11.882  -4.1495   19.655   22.048   14.916   28.601   13.136   39.308   13.599 -10.70745 18.90722 
1 1 1   13  -14    0 o  521.450   13.062  3127.13  156.016  3149.27  219.415  3104.49  221.887  522.448   18.348  518.652   18.693 3.796448 26.19303 
1 1 1   13  -14    1 o  450.291   11.649  2330.28  120.150  2435.33  168.901  2222.66  170.952  459.795   16.049  439.096   17.015 20.69870 23.38964 
1 1 1   13  -14    2 o  835.280   19.588  8038.90  375.085  8189.27  529.221  7887.13  531.687  840.502   27.503  824.609   28.167 15.89343 39.36792 
1 1 1   13  -14    3 o  671.149   16.055  5180.03  247.022  5223.98  348.097  5135.44  350.602  672.536   22.610  666.724   22.973 5.811890 32.23317 
1 1 1   13  -14    4 o  462.908   16.867  2467.86  178.688   0.0000   0.0000  2467.86  178.688  ?   ?   462.908   16.867 0.000000 16.86664 
1 1 1   13  -14    5 o  786.225   26.359  7150.64  474.422   0.0000   0.0000  7150.64  474.422  ?   ?   786.225   26.359 0.000000 26.35928 
1 1 1   13  -14    6 o  927.954   30.732  9986.75  652.846   0.0000   0.0000  9986.75  652.846  ?   ?   927.954   30.732 0.000000 30.73157 
1 1 1   13  -14    8 o  981.655   22.694 11109.33  510.709 11233.17  720.796 10984.47  723.715  983.823   32.002  972.671   32.502 11.15240 45.61261 
1 1 1   13  -14    9 o  265.111   8.0590  806.947   48.922  730.218   67.925  889.648   70.520  251.928   11.794  278.183   11.080 -26.25441 16.18243 
1 1 1   13  -14   10 o  345.649   13.601  1374.47  107.563   0.0000   0.0000  1374.47  107.563  ?   ?   345.649   13.601 0.000000 13.60113 
1 1 1   13  -14   11 o  362.078   9.7331  1505.49   80.716  1452.51  112.805  1561.07  115.543  355.301   13.876  368.376   13.706 -13.07477 19.50393 
1 1 1   13  -14   12 o  441.023   11.271  2234.42  113.855  2302.04  159.723  2164.56  162.339  447.197   15.604  433.528   16.364 13.66873 22.61105 
1 1 1   13  -14   13 o  589.725   14.194  3996.97  191.896  3902.99  269.979  4092.92  272.808  581.596   20.280  595.647   20.007 -14.05145 28.48819 
1 1 1   13  -14   14 o  246.888   7.6929  699.934   43.487  677.170   60.372  724.483   62.695  242.612   10.882  250.958   10.924 -8.345566 15.41935 
1 1 1   13  -14   15 f  604.894   14.525  4207.76  201.421  4199.21  283.428  4216.49  286.299  602.951   20.535  604.155   20.702 -1.203613 29.15931 
1 1 1   13  -14   16 o  134.070   8.6669  207.153   26.495  207.153   26.495   0.0000   0.0000  134.070   8.6669  ?   ?  0.000000 8.666946 
1 1 1   13  -14   17 o  308.235   12.165  1093.74   85.788  1093.74   85.788   0.0000   0.0000  308.235   12.165  ?   ?  0.000000 12.16458 
1 1 1   13  -14   18 o  264.258   11.082  803.891   66.986  803.891   66.986   0.0000   0.0000  264.258   11.082  ?   ?  0.000000 11.08212 
1 1 1   13  -14   19 o  251.259   7.7158  725.308   44.390  720.090   61.752  730.888   63.855  250.074   10.797  251.915   11.084 -1.840622 15.47372 
1 1 1   13  -14   20 o  277.563   8.1543  885.345   51.829  919.649   72.221  848.916   74.424  282.579   11.171  271.376   11.993 11.20300 16.38934 
1 1 1   13  -14   21 o  398.761   10.384  1829.53   94.846  1918.33  132.991  1737.61  135.303  407.656   14.253  387.754   15.251 19.90198 20.87422 
1 1 1   13  -14   22 o  117.969   6.0375  160.120   16.274  166.046   22.513  153.634   23.551  119.948   8.2372  115.278   8.9825 4.670685 12.18761 
1 1 1   13  -14   23 o  363.519   13.859  1527.23  115.283   0.0000   0.0000  1527.23  115.283  ?   ?   363.519   13.859 0.000000 13.85907 
1 1 1   13  -14   24 o  419.413   15.406  2037.92  147.878   0.0000   0.0000  2037.92  147.878  ?   ?   419.413   15.406 0.000000 15.40642 
1 1 1   13  -14   25 f  129.104   6.1064  191.786   18.022  197.730   24.964  185.317   26.043  130.878   8.3642  126.609   9.0321 4.268623 12.31011 
1 1 1   13  -14   26 o  444.731   11.285  2282.30  114.961  2339.89  161.456  2223.08  163.726  448.911   15.713  437.314   16.360 11.59744 22.68399 
1 1 1   13  -14   27 o  214.176   7.1468  527.790   35.041  544.268   48.701  510.104   50.455  217.137   9.8090  210.085   10.510 7.051025 14.37613 
1 1 1   13  -14   28 o  381.947   10.082  1683.47   88.203  1766.93  123.742  1597.27  125.758  390.150   13.857  370.581   14.833 19.56836 20.29890 
1 1 1   13  -14   29 o  166.577   6.5576  319.449   24.992  348.439   34.613  287.874   36.124  173.700   8.7204  157.637   10.049 16.06322 13.30487 
1 1 1   13  -14   30 o  107.119   6.0090  132.284   14.697  133.798   20.067  130.533   21.585  107.467   8.2073  106.030   8.9640 1.436653 12.15373 
1 1 1   13  -14   31 o  125.618   8.5530  182.762   24.483  182.762   24.483   0.0000   0.0000  125.618   8.5530  ?   ?  0.000000 8.552955 
1 1 1   13  -14   32 o  147.460   8.8365  251.823   29.734  251.823   29.734   0.0000   0.0000  147.460   8.8365  ?   ?  0.000000 8.836547 
1 1 1   13  -14   33 o   64.280   6.4839   48.025   9.4241   37.750   12.752   60.388   13.989   56.257   10.266   71.821   8.6715 -15.56350 13.43839 
1 1 1   13  -14   34 o   18.590   8.2283  -2.3051   6.9291   0.0000   0.0000  -2.3051   6.9291  ?   ?    18.590   8.2283 0.000000 8.228276 
1 1 1   13  -14   35 o  163.663   6.6138  309.101   24.763  294.742   33.891  325.548   36.271  159.278   9.3225  167.381   9.4916 -8.103226 13.30409 
1 1 1   13  -14   36 o   93.593   10.155  102.892   21.440   0.0000   0.0000  102.892   21.440  ?   ?    93.593   10.155 0.000000 10.15532 
1 1 1   13  -14   37 o  301.698   12.655  1070.74   87.333   0.0000   0.0000  1070.74   87.333  ?   ?   301.698   12.655 0.000000 12.65524 
1 1 1   13  -14   38 o   47.364   8.7914   26.879   9.1944   15.978   10.624   59.411   18.352   36.900   11.407   70.220   11.820 -33.32072 16.42630 
1 1 1   13  -14   39 o  102.216   7.0827  121.662   16.494  119.142   22.042  124.868   24.864  100.467   9.6906  102.545   10.736 -2.078110 14.46247 
1 1 1   13  -14   40 o  200.809   7.4537  469.939   34.253  482.147   47.541  456.759   49.395  201.904   10.305  196.061   11.034 5.843140 15.09830 
1 1 1   13  -14   41 o  108.587   6.9874  137.900   17.301  138.229   23.260  137.493   25.886  107.816   9.5081  107.022   10.694 0.7932053 14.30975 
1 1 1   13  -14   42 o   77.351   7.4564   70.714   13.058   81.655   16.932   54.656   20.513   82.594   9.0930   65.427   14.093 17.16747 16.77187 
1 1 1   13  -14   43 f   58.152   10.908   42.067   14.007   42.067   14.007   0.0000   0.0000   58.152   10.908  ?   ?  0.000000 10.90789 
1 1 1   13  -14   44 o   56.330   8.4623   38.542   10.590   42.576   13.401   31.833   17.282   58.497   10.373   49.207   14.404 9.290813 17.75044 
1 1 1   13  -14   45 o   53.390   8.6696   35.019   10.247   17.667   12.531   70.047   17.804   37.674   12.468   74.843   10.679 -37.16965 16.41602 
1 1 1   13  -14   46 o  103.005   6.9437  126.582   16.301  121.910   21.418  133.012   25.129   99.400   9.5154  102.821   10.823 -3.420288 14.41118 
1 1 1   13  -14   47 o   44.065   14.327   26.499   16.577   0.0000   0.0000   26.499   16.577  ?   ?    44.065   14.327 0.000000 14.32654 
1 1 1   13  -14   48 o   31.535   11.932   10.943   11.825   10.591   20.082   11.129   14.631   35.404   14.800   33.051   13.060 2.353489 19.73861 
1 1 1   13  -14   49 o   33.538   12.314   13.899   12.410   25.515   20.214   6.8737   15.721   42.267   15.681   30.885   13.014 11.38212 20.37776 
1 1 1   13  -14   50 o   50.066   11.920   34.810   13.484   37.321   20.924   33.028   17.633   48.517   16.113   46.720   14.734 1.796951 21.83363 
1 1 1   13  -13    0 o  966.339   22.490 10773.93  498.226 11053.57  703.312 10492.23  705.891  975.255   31.499  949.735   32.469 25.51941 45.23794 
1 1 1   13  -13    1 o  278.504   8.5479  890.670   54.510  867.058   76.215  915.397   77.993  274.529   12.140  282.096   12.088 -7.567627 17.13233 
1 1 1   13  -13    2 o  470.121   11.992  2538.99  129.131  2528.98  181.701  2549.20  183.550  468.672   16.940  470.531   17.045 -1.859222 24.03055 
1 1 1   13  -13    3 o  405.715   10.729  1890.33   99.703  1879.92  140.012  1901.04  142.013  404.215   15.136  406.470   15.268 -2.254608 21.49913 
1 1 1   13  -13    4 o  384.146   10.354  1694.51   91.101  1830.01  127.828  1554.65  129.870  398.933   13.999  367.521   15.449 31.41245 20.84811 
1 1 1   13  -13    5 f  313.485   9.0000  1128.24   64.611  1069.44   90.265  1190.02   92.525  304.931   12.942  321.721   12.569 -16.78992 18.04136 
1 1 1   13  -13    7 o  872.525   28.943  8804.71  578.131   0.0000   0.0000  8804.71  578.131  ?   ?   872.525   28.943 0.000000 28.94347 
1 1 1   13  -13    8 f  314.713   12.890  1138.95   92.803   0.0000   0.0000  1138.95   92.803  ?   ?   314.713   12.890 0.000000 12.89042 
1 1 1   13  -13    9 o  407.878   15.241  1913.79  142.263   0.0000   0.0000  1913.79  142.263  ?   ?   407.878   15.241 0.000000 15.24149 
1 1 1   13  -13   10 o  581.799   14.150  3887.42  188.724  4075.89  265.608  3695.24  268.203  594.900   19.502  566.236   20.697 28.66437 28.43737 
1 1 1   13  -13   11 o  639.793   15.328  4702.94  224.818  4846.75  316.566  4556.60  319.335  648.445   21.325  628.566   22.196 19.87811 30.78010 
1 1 1   13  -13   12 o  302.136   8.6640  1048.02   59.948  1020.30   83.625  1077.33   85.982  297.866   12.273  306.091   12.278 -8.224701 17.36036 
1 1 1   13  -13   13 o  474.050   11.908  2581.48  129.307  2630.60  181.566  2530.92  184.197  478.052   16.593  468.826   17.167 9.225586 23.87549 
1 1 1   13  -13   14 o  294.720   8.5120  997.284   57.449  990.718   80.058  1004.25   82.487  293.509   11.923  295.488   12.204 -1.978485 17.06128 
1 1 1   13  -13   15 o  131.812   6.2600  199.698   18.862  214.362   25.915  183.178   27.505  136.440   8.3249  125.978   9.5963 10.46196 12.70406 
1 1 1   13  -13   16 o  783.095   18.255  7061.98  327.713  6850.01  462.017  7276.62  464.910  768.908   26.250  792.716   25.617 -23.80804 36.67768 
1 1 1   13  -13   17 o  656.222   15.639  4954.92  235.268  5119.50  331.459  4787.82  333.993  665.494   21.756  643.315   22.683 22.17908 31.42943 
1 1 1   13  -13   18 o  675.046   22.690  5276.54  350.630  5276.54  350.630   0.0000   0.0000  675.046   22.690  ?   ?  0.000000 22.68996 
1 1 1   13  -13   19 o  450.136   16.002  2337.25  164.863  2337.25  164.863   0.0000   0.0000  450.136   16.002  ?   ?  0.000000 16.00186 
1 1 1   13  -13   20 o  111.400   6.0421  142.781   15.373  145.057   20.929  140.113   22.654  112.113   8.1999  110.091   9.0561 2.022003 12.21680 
1 1 1   13  -13   21 o  254.221   7.7399  742.597   45.055  730.962   62.760  754.971   64.720  251.917   10.893  256.011   11.054 -4.093140 15.51909 
1 1 1   13  -13   22 o  685.098   16.195  5420.31  254.352  5279.24  358.383  5563.48  361.048  673.080   23.261  691.195   22.817 -18.11548 32.58393 
1 1 1   13  -13   23 o   79.142   6.0794   72.300   10.945   81.978   14.977   61.205   16.035   84.123   7.8571   72.289   9.9392 11.83392 12.66969 
1 1 1   13  -13   24 o  429.884   15.690  2139.70  154.361   0.0000   0.0000  2139.70  154.361  ?   ?   429.884   15.690 0.000000 15.68974 
1 1 1   13  -13   25 o  129.319   8.9641  193.219   26.410   0.0000   0.0000  193.219   26.410  ?   ?   129.319   8.9641 0.000000 8.964107 
1 1 1   13  -13   26 o   97.000   5.8788  108.408   13.011  110.441   17.883  106.121   18.966   97.691   8.0566   95.664   8.7450 2.026398 11.89052 
1 1 1   13  -13   27 o  429.728   10.950  2130.42  107.781  2090.42  151.235  2171.70  153.644  424.274   15.576  432.474   15.522 -8.199768 21.98971 
1 1 1   13  -13   28 o  231.447   7.3849  616.456   39.133  621.685   54.436  610.865   56.295  232.000   10.261  229.889   10.711 2.110580 14.83282 
1 1 1   13  -13   29 o  354.966   9.5616  1453.44   77.735  1503.59  108.836  1401.22  111.067  360.013   13.210  347.276   13.980 12.73764 19.23351 
1 1 1   13  -13   30 o  113.527   6.0361  148.515   15.653  149.275   21.367  147.636   22.995  113.556   8.2645  112.829   8.9640 0.7269287 12.19244 
1 1 1   13  -13   31 o   84.590   8.3896   83.252   16.055   83.252   16.055   0.0000   0.0000   84.590   8.3896  ?   ?  0.000000 8.389630 
1 1 1   13  -13   32 o   17.289   7.5971  -1.5686   5.8063  -1.5686   5.8063   0.0000   0.0000   17.289   7.5971  ?   ?  0.000000 7.597079 
1 1 1   13  -13   34 o  141.725   6.3061  231.586   20.437  216.224   27.981  249.152   29.920  136.513   8.9912  146.588   8.9463 -10.07549 12.68372 
1 1 1   13  -13   35 o  102.193   6.1392  120.630   14.316  119.530   19.566  121.896   21.002  101.369   8.4981  102.275   9.0509 -0.9060669 12.41513 
1 1 1   13  -13   36 o   43.372   11.972   22.619   12.293   0.0000   0.0000   22.619   12.293  ?   ?    43.372   11.972 0.000000 11.97202 
1 1 1   13  -13   37 o   68.070   13.301   56.175   20.011   0.0000   0.0000   56.175   20.011  ?   ?    68.070   13.301 0.000000 13.30079 
1 1 1   13  -13   38 o  281.949   12.372  936.103   79.774   0.0000   0.0000  936.103   79.774  ?   ?   281.949   12.372 0.000000 12.37225 
1 1 1   13  -13   39 o  132.598   6.5215  203.748   19.763  173.971   26.315  242.265   29.930  121.737   9.5047  143.898   9.1198 -22.16097 13.17234 
1 1 1   13  -13   40 o   66.993   8.5213   53.169   12.791   55.640   18.883   51.073   17.388   67.338   12.698   64.604   12.187 2.733986 17.60031 
1 1 1   13  -13   41 o  126.328   7.0162  186.260   20.239  202.581   28.473  169.591   28.774  130.781   9.5632  119.135   10.648 11.64506 14.31195 
1 1 1   13  -13   42 o  131.801   6.8183  203.065   20.531  203.797   27.420  202.130   30.976  131.012   9.1878  129.793   10.500 1.219376 13.95244 
1 1 1   13  -13   43 o   62.169   8.0636   46.259   11.222   60.473   14.291   23.401   18.123   70.875   8.9983   43.934   14.997 26.94108 17.48922 
1 1 1   13  -13   44 o   51.642   11.322   33.697   13.034   33.697   13.034   0.0000   0.0000   51.642   11.322  ?   ?  0.000000 11.32222 
1 1 1   13  -13   45 f   95.711   9.2960  111.454   20.140  111.454   20.140   0.0000   0.0000   95.711   9.2960  ?   ?  0.000000 9.295974 
1 1 1   13  -13   46 o   28.553   10.033   9.2138   8.1364   12.646   9.9017   2.0782   14.277   32.516   11.085   28.456   12.210 4.059622 16.49122 
1 1 1   13  -13   47 o   34.886   11.236   15.391   10.211   5.5709   14.107   26.200   14.799   29.900   12.444   44.066   13.434 -14.16587 18.31166 
1 1 1   13  -13   48 o   31.037   12.693   7.7064   14.337   0.0000   0.0000   7.7064   14.337  ?   ?    31.037   12.693 0.000000 12.69314 
1 1 1   13  -13   49 o   16.507   7.9085 -10.5917   8.5577 -11.9254   18.034 -10.2041   9.7222   25.653   12.049   18.129   8.6138 7.523651 14.81146 
1 1 1   13  -13   50 o   37.346   12.208   19.092   12.029   8.0627   19.654   25.698   15.210   33.203   14.287   42.215   13.723 -9.011841 19.81010 
1 1 1   13  -13   51 o   34.666   12.258   15.971   12.161   13.673   19.406   17.457   15.606   35.315   14.638   36.304   13.714 -0.9888191 20.05837 
1 1 1   13  -12    0 f  897.017   20.943  9266.32  430.663  9393.30  607.808  9138.30  610.299  900.609   29.479  888.120   30.019 12.48969 42.07336 
1 1 1   13  -12    1 o  366.683   10.101  1543.90   84.824  1591.07  119.068  1495.29  120.871  371.948   13.989  360.502   14.656 11.44675 20.26073 
1 1 1   13  -12    2 o  180.931   7.1709  375.997   29.684  394.616   41.431  356.358   42.550  185.205   9.7931  175.912   10.601 9.292938 14.43174 
1 1 1   13  -12    3 o  452.255   11.629  2348.81  120.470  2318.93  169.570  2379.26  171.183  448.940   16.504  454.757   16.447 -5.816437 23.30055 
1 1 1   13  -12    4 o  1151.50   26.470 15290.42  698.731 15757.05  987.267 14822.10  989.044  1165.02   37.013  1129.41   38.256 35.61646 53.23006 
1 1 1   13  -12    5 o  834.528   27.660  8042.81  528.433  8042.81  528.433   0.0000   0.0000  834.528   27.660  ?   ?  0.000000 27.65987 
1 1 1   13  -12    6 f  490.514   12.343  2763.08  138.679  2792.70  195.024  2732.78  197.237  492.692   17.294  487.330   17.684 5.362000 24.73468 
1 1 1   13  -12    7 o  873.757   28.956  8820.54  579.193   0.0000   0.0000  8820.54  579.193  ?   ?   873.757   28.956 0.000000 28.95564 
1 1 1   13  -12    8 o  315.750   12.909  1146.23   93.240   0.0000   0.0000  1146.23   93.240  ?   ?   315.750   12.909 0.000000 12.90854 
1 1 1   13  -12    9 o  717.375   24.157  5933.98  396.701   0.0000   0.0000  5933.98  396.701  ?   ?   717.375   24.157 0.000000 24.15666 
1 1 1   13  -12   10 o  650.064   22.126  4869.39  329.243   0.0000   0.0000  4869.39  329.243  ?   ?   650.064   22.126 0.000000 22.12555 
1 1 1   13  -12   11 o  982.197   22.672 11107.35  510.485 11280.82  720.635 10932.62  723.243  987.184   31.885  971.622   32.516 15.56122 45.54081 
1 1 1   13  -12   12 o  933.660   21.541 10033.92  461.062  9864.46  650.620 10204.87  653.469  923.229   30.784  939.154   30.392 -15.92499 43.25903 
1 1 1   13  -12   13 o  223.204   7.4004  571.971   37.814  580.159   52.518  563.156   54.491  224.634   10.225  221.273   10.775 3.361191 14.85434 
1 1 1   13  -12   14 o  761.539   17.832  6668.67  311.305  6619.50  438.903  6718.44  441.612  757.088   25.324  762.738   25.291 -5.650330 35.79040 
1 1 1   13  -12   15 o  469.310   11.787  2529.95  126.713  2559.06  177.935  2500.00  180.490  471.527   16.486  465.995   16.924 5.531525 23.62645 
1 1 1   13  -12   16 o  137.781   6.3663  218.163   20.054  223.788   27.561  211.834   29.234  139.398   8.6674  135.544   9.4677 3.853851 12.83597 
1 1 1   13  -12   17 o  132.934   6.2901  203.113   19.114  202.813   26.297  203.448   27.831  132.670   8.6945  132.837   9.1960 -0.1669464 12.65546 
1 1 1   13  -12   18 o  631.753   15.102  4590.15  218.715  4697.66  308.064  4480.87  310.571  637.748   21.100  622.685   21.790 15.06354 30.33223 
1 1 1   13  -12   19 o  359.707   13.506  1489.74  111.177  1489.74  111.177   0.0000   0.0000  359.707   13.506  ?   ?  0.000000 13.50635 
1 1 1   13  -12   20 o  333.966   12.810  1284.36   97.890  1284.36   97.890   0.0000   0.0000  333.966   12.810  ?   ?  0.000000 12.80989 
1 1 1   13  -12   21 o  640.185   21.647  4751.64  317.231  4751.64  317.231   0.0000   0.0000  640.185   21.647  ?   ?  0.000000 21.64692 
1 1 1   13  -12   22 o  288.454   8.2854  956.162   54.732  897.325   76.242  1018.72   78.617  279.039   11.946  297.397   11.553 -18.35840 16.61918 
1 1 1   13  -12   23 o  269.797   8.0066  836.615   49.466  844.791   68.901  827.917   71.059  270.773   11.124  267.990   11.594 2.782990 16.06716 
1 1 1   13  -12   24 o  501.580   12.391  2898.10  142.474  2943.78  200.290  2851.31  202.708  504.024   17.360  495.878   17.861 8.145782 24.90777 
1 1 1   13  -12   25 o  295.116   12.126  1005.33   81.864   0.0000   0.0000  1005.33   81.864  ?   ?   295.116   12.126 0.000000 12.12625 
1 1 1   13  -12   26 o  482.494   17.225  2704.25  190.220   0.0000   0.0000  2704.25  190.220  ?   ?   482.494   17.225 0.000000 17.22511 
1 1 1   13  -12   27 o  164.105   6.4570  309.745   24.244  319.254   33.587  299.400   35.032  166.364   8.8383  161.008   9.5338 5.356003 13.00028 
1 1 1   13  -12   28 o   73.819   6.0191   62.987   10.097   71.532   14.023   53.787   14.551   78.482   7.9019   67.674   9.6528 10.80823 12.47460 
1 1 1   13  -12   29 o  164.701   6.5015  312.161   24.499  310.913   33.847  313.534   35.507  164.070   9.0338  164.704   9.4436 -0.6343536 13.06868 
1 1 1   13  -12   30 o  401.202   14.739  1873.19  135.330  1873.19  135.330   0.0000   0.0000  401.202   14.739  ?   ?  0.000000 14.73909 
1 1 1   13  -12   31 o  310.795   8.7279  1114.12   62.123  1080.12   86.704  1150.00   89.054  305.035   12.425  314.782   12.365 -9.746796 17.52926 
1 1 1   13  -12   32 o  118.611   9.0060  163.208   24.305   0.0000   0.0000  163.208   24.305  ?   ?   118.611   9.0060 0.000000 9.005953 
1 1 1   13  -12   33 o   38.924   9.8910   18.185   8.8426   18.185   8.8426   0.0000   0.0000   38.924   9.8910  ?   ?  0.000000 9.891044 
1 1 1   13  -12   34 o  301.950   12.123  1061.04   83.747  1061.04   83.747   0.0000   0.0000  301.950   12.123  ?   ?  0.000000 12.12329 
1 1 1   13  -12   35 o  166.241   6.6001  318.698   25.103  321.619   34.597  315.451   36.479  166.552   9.0959  164.814   9.6976 1.737732 13.29586 
1 1 1   13  -12   36 o   37.840   8.0454   17.158   6.7640   27.143   8.8489   3.1231   10.491   47.783   8.3837   26.642   10.872 21.14175 13.72927 
1 1 1   13  -12   37 o  123.599   6.5916  176.588   18.609  148.210   24.025  219.152   29.423  112.690   9.3850  137.171   9.4139 -24.48161 13.29283 
1 1 1   13  -12   38 o  259.817   11.863  792.196   70.471   0.0000   0.0000  792.196   70.471  ?   ?   259.817   11.863 0.000000 11.86282 
1 1 1   13  -12   39 o  250.231   11.609  737.116   66.413   0.0000   0.0000  737.116   66.413  ?   ?   250.231   11.609 0.000000 11.60911 
1 1 1   13  -12   40 o   70.178   7.8646   57.934   12.435   53.163   15.868   65.527   20.019   66.440   10.788   73.446   12.326 -7.005630 16.37989 
1 1 1   13  -12   41 o   53.037   9.3267   33.942   10.926   27.732   13.747   44.595   18.004   47.290   12.495   59.759   13.466 -12.46902 18.37003 
1 1 1   13  -12   42 o   81.562   9.6379   79.657   17.673   79.657   17.673   0.0000   0.0000   81.562   9.6379  ?   ?  0.000000 9.637900 
1 1 1   13  -12   43 o  157.091   6.9207  289.022   24.862  268.370   33.475  314.429   37.129  149.766   9.8039  161.984   10.048 -12.21860 14.03859 
1 1 1   13  -12   44 o   90.237   7.0231   96.125   14.414   95.863   18.819   96.497   22.419   89.135   9.3486   88.437   11.317 0.6974640 14.67918 
1 1 1   13  -12   45 o   52.322   11.097   34.679   12.897   34.679   12.897   0.0000   0.0000   52.322   11.097  ?   ?  0.000000 11.09663 
1 1 1   13  -12   46 o   28.139   10.766   7.4752   9.6950   7.4752   9.6950   0.0000   0.0000   28.139   10.766  ?   ?  0.000000 10.76648 
1 1 1   13  -12   47 f   46.880   9.3390   27.690   9.6839   30.409   12.053   22.739   16.265   48.395   11.101   41.660   14.208 6.734680 18.03001 
1 1 1   13  -12   48 o   78.453   8.9026   76.091   15.728   73.813   23.656   77.896   21.057   73.032   14.640   76.952   12.355 -3.920433 19.15617 
1 1 1   13  -12   49 o   51.747   14.261   38.169   17.460   0.0000   0.0000   38.169   17.460  ?   ?    51.747   14.261 0.000000 14.26140 
1 1 1   13  -12   50 o   57.284   15.896   50.380   21.608   50.380   21.608   0.0000   0.0000   57.284   15.896  ?   ?  0.000000 15.89563 
1 1 1   13  -12   51 o   21.180   9.8079  -6.2983   11.283   30.585   18.078 -29.8342   14.441   44.914   14.978   18.170   9.0221 26.74436 17.48578 
1 1 1   13  -11    0 o  432.868   15.980  2155.69  158.303  2155.69  158.303   0.0000   0.0000  432.868   15.980  ?   ?  0.000000 15.98020 
1 1 1   13  -11    1 o  871.643   20.373  8739.84  407.097  8893.20  574.626  8585.30  576.825  877.277   28.611  861.786   29.240 15.49127 40.90901 
1 1 1   13  -11    2 o  686.403   16.397  5412.33  258.017  5424.29  363.988  5400.25  365.801  686.023   23.178  684.472   23.347 1.551147 32.89808 
1 1 1   13  -11    3 o  391.114   10.493  1756.15   93.998  1790.34  132.244  1721.25  133.633  394.612   14.644  386.875   15.097 7.736755 21.03225 
1 1 1   13  -11    4 o  380.240   14.474  1662.27  125.935  1662.27  125.935   0.0000   0.0000  380.240   14.474  ?   ?  0.000000 14.47378 
1 1 1   13  -11    5 o  473.428   12.063  2573.52  130.812  2779.63  184.306  2364.29  185.695  491.685   16.374  453.276   17.906 38.40927 24.26379 
1 1 1   13  -11    6 o  723.331   17.115  6010.02  283.802  5999.73  400.453  6020.40  402.266  721.533   24.244  722.765   24.313 -1.231934 34.33528 
1 1 1   13  -11    7 o  336.049   13.461  1298.20  103.491   0.0000   0.0000  1298.20  103.491  ?   ?   336.049   13.461 0.000000 13.46114 
1 1 1   13  -11    8 o  369.933   9.9833  1570.90   84.586  1536.58  118.655  1606.36  120.615  365.593   14.185  373.822   14.100 -8.228577 20.00020 
1 1 1   13  -11    9 o  808.812   26.921  7546.71  498.468   0.0000   0.0000  7546.71  498.468  ?   ?   808.812   26.921 0.000000 26.92129 
1 1 1   13  -11   10 o  790.145   26.335  7201.37  476.358   0.0000   0.0000  7201.37  476.358  ?   ?   790.145   26.335 0.000000 26.33509 
1 1 1   13  -11   11 o  283.177   12.048  921.839   78.033   0.0000   0.0000  921.839   78.033  ?   ?   283.177   12.048 0.000000 12.04805 
1 1 1   13  -11   12 o  697.247   16.471  5584.50  263.270  5492.87  371.072  5677.37  373.580  690.338   23.482  701.887   23.250 -11.54919 33.04449 
1 1 1   13  -11   13 o  847.916   19.658  8267.56  382.112  8045.54  539.003  8491.88  541.782  834.562   28.214  857.567   27.595 -23.00446 39.46474 
1 1 1   13  -11   14 o  451.433   11.428  2340.10  118.167  2300.26  165.865  2381.17  168.389  447.164   16.207  454.974   16.170 -7.810455 22.89442 
1 1 1   13  -11   15 o  532.884   13.020  3260.10  159.048  3176.36  223.623  3345.82  226.257  525.233   18.602  539.112   18.334 -13.87921 26.11813 
1 1 1   13  -11   16 o  562.965   13.645  3639.62  176.098  3606.59  247.743  3673.35  250.356  559.540   19.343  564.697   19.368 -5.156982 27.37292 
1 1 1   13  -11   17 o   77.042   6.2168   68.506   10.887   49.061   14.524   93.440   16.447   64.612   10.139   89.895   8.0664 -25.28349 12.95640 
1 1 1   13  -11   18 o  663.831   15.740  5066.74  239.538  5047.71  337.460  5086.06  340.069  661.187   22.296  663.678   22.384 -2.490234 31.59318 
1 1 1   13  -11   19 o  568.373   13.721  3712.81  178.779  3642.68  251.568  3784.38  254.116  561.867   19.561  572.738   19.382 -10.87054 27.53713 
1 1 1   13  -11   20 o  619.476   20.979  4435.74  297.495  4435.74  297.495   0.0000   0.0000  619.476   20.979  ?   ?  0.000000 20.97894 
1 1 1   13  -11   21 o  913.444   30.214  9742.43  631.819  9742.43  631.819   0.0000   0.0000  913.444   30.214  ?   ?  0.000000 30.21410 
1 1 1   13  -11   22 o  432.557   15.491  2158.84  153.359  2158.84  153.359   0.0000   0.0000  432.557   15.491  ?   ?  0.000000 15.49065 
1 1 1   13  -11   23 o  351.850   9.4711  1423.30   76.324  1467.64  106.781  1376.98  109.135  356.809   13.077  345.483   13.808 11.32562 19.01698 
1 1 1   13  -11   24 o  109.403   5.9993  137.748   14.989  147.363   20.704  127.160   21.727  112.994   8.0454  104.804   9.1345 8.189781 12.17242 
1 1 1   13  -11   25 o  336.662   9.1580  1303.75   70.614  1282.20   98.733  1326.32  101.033  333.278   12.947  338.957   13.027 -5.679596 18.36643 
1 1 1   13  -11   26 o  222.852   7.2355  570.979   36.915  562.121   51.300  580.492   53.163  220.789   10.163  224.349   10.365 -3.559753 14.51575 
1 1 1   13  -11   27 o  332.887   13.098  1281.39   99.756   0.0000   0.0000  1281.39   99.756  ?   ?   332.887   13.098 0.000000 13.09765 
1 1 1   13  -11   28 o  184.207   9.7760  391.777   41.135   0.0000   0.0000  391.777   41.135  ?   ?   184.207   9.7760 0.000000 9.776021 
1 1 1   13  -11   29 o  154.323   8.8289  274.987   31.104  274.987   31.104   0.0000   0.0000  154.323   8.8289  ?   ?  0.000000 8.828921 
1 1 1   13  -11   30 o  263.819   7.9365  801.528   47.945  822.002   66.754  779.712   68.905  266.612   10.945  259.507   11.612 7.105164 15.95729 
1 1 1   13  -11   31 o  303.812   8.6281  1064.15   60.031  1084.13   83.742  1043.04   86.101  305.837   11.967  299.809   12.555 6.028717 17.34501 
1 1 1   13  -11   32 o   81.169   6.0518   76.144   11.180   67.568   15.261   86.077   16.425   76.038   8.9246   86.021   8.4374 -9.982910 12.28157 
1 1 1   13  -11   33 o  176.354   6.6708  358.305   26.920  349.318   37.154  368.237   39.060  173.695   9.3654  178.307   9.5910 -4.611771 13.40512 
1 1 1   13  -11   34 o  126.344   6.1869  184.036   17.865  172.738   24.429  197.024   26.193  122.027   8.7915  130.360   8.8168 -8.332413 12.45096 
1 1 1   13  -11   35 o  207.575   9.9104  499.788   47.023  499.788   47.023   0.0000   0.0000  207.575   9.9104  ?   ?  0.000000 9.910431 
1 1 1   13  -11   36 o  108.872   6.1769  136.871   15.353  135.663   20.838  138.306   22.708  108.037   8.4817  108.964   9.1757 -0.9265823 12.49532 
1 1 1   13  -11   37 o  168.872   6.6941  329.211   25.863  315.151   35.282  345.543   38.025  164.654   9.3860  172.364   9.6620 -7.710068 13.47038 
1 1 1   13  -11   38 o  233.051   7.6285  628.403   40.701  554.650   55.676  713.059   59.649  217.754   11.191  247.236   10.548 -29.48199 15.37866 
1 1 1   13  -11   39 o  200.645   10.634  471.640   48.738   0.0000   0.0000  471.640   48.738  ?   ?   200.645   10.634 0.000000 10.63402 
1 1 1   13  -11   40 o  138.202   10.364  225.051   32.596   0.0000   0.0000  225.051   32.596  ?   ?   138.202   10.364 0.000000 10.36406 
1 1 1   13  -11   41 o  136.877   6.8075  217.887   21.294  207.566   28.491  230.946   32.049  132.712   9.4263  139.755   10.071 -7.043381 13.79417 
1 1 1   13  -11   42 o   50.136   8.7821   30.326   9.7260   14.298   12.882   51.578   14.833   36.072   12.628   65.276   10.250 -29.20481 16.26391 
1 1 1   13  -11   43 o  122.433   6.8093  175.429   19.036  156.137   25.197  201.084   29.057  114.266   9.7109  129.692   9.8468 -15.42634 13.82969 
1 1 1   13  -11   44 o   91.056   6.9845   97.714   14.468   97.035   18.860   98.685   22.554   89.805   9.2951   89.634   11.221 0.1705933 14.57118 
1 1 1   13  -11   45 o   46.695   8.9434   26.848   9.2251   20.080   12.166   36.004   14.150   39.949   12.180   53.114   11.916 -13.16427 17.03925 
1 1 1   13  -11   46 o   75.627   9.5964   70.343   16.263   70.343   16.263   0.0000   0.0000   75.627   9.5964  ?   ?  0.000000 9.596415 
1 1 1   13  -11   47 o   64.805   10.219   52.847   14.680   52.847   14.680   0.0000   0.0000   64.805   10.219  ?   ?  0.000000 10.21949 
1 1 1   13  -11   48 o   25.339   10.681   2.6148   10.597 -11.8433   18.028   10.247   13.098   26.116   12.196   31.990   12.441 -5.873663 17.42174 
1 1 1   13  -11   49 o   60.602   15.486   53.263   21.591   53.263   21.591   0.0000   0.0000   60.602   15.486  ?   ?  0.000000 15.48568 
1 1 1   13  -11   50 o   72.964   12.985   73.406   20.924   0.0000   0.0000   73.406   20.924  ?   ?    72.964   12.985 0.000000 12.98526 
1 1 1   13  -11   51 o   35.070   13.485   15.384   15.262   0.0000   0.0000   15.384   15.262  ?   ?    35.070   13.485 0.000000 13.48547 
1 1 1   13  -10    0 o  430.797   15.954  2134.53  157.284  2134.53  157.284   0.0000   0.0000  430.797   15.954  ?   ?  0.000000 15.95380 
1 1 1   13  -10    1 o  480.388   17.289  2654.64  190.085  2654.64  190.085   0.0000   0.0000  480.388   17.289  ?   ?  0.000000 17.28885 
1 1 1   13  -10    2 o  521.328   18.409  3126.82  219.659  3126.82  219.659   0.0000   0.0000  521.328   18.409  ?   ?  0.000000 18.40864 
1 1 1   13  -10    3 o  893.882   29.529  9224.96  604.278  9224.96  604.278   0.0000   0.0000  893.882   29.529  ?   ?  0.000000 29.52934 
1 1 1   13  -10    4 o  589.801   14.350  3992.99  194.022  3865.78  273.753  4121.38  275.029  579.526   20.639  598.468   20.075 -18.94208 28.79156 
1 1 1   13  -10    5 o  112.708   6.5375  146.137   16.819  154.544   23.460  137.247   24.124  115.743   8.9104  108.954   9.7619 6.788780 13.21699 
1 1 1   13  -10    6 o  540.364   18.988  3359.16  234.852   0.0000   0.0000  3359.16  234.852  ?   ?   540.364   18.988 0.000000 18.98819 
1 1 1   13  -10    7 o  1133.27   26.000 14787.92  675.468 15008.00  954.393 14567.03  956.121  1138.57   36.613  1121.51   37.240 17.06140 52.22408 
1 1 1   13  -10    8 o  1292.23   29.516 19252.84  874.367 19547.42  1235.55 18957.30  1237.54  1297.70   41.586  1277.66   42.310 20.03870 59.32555 
1 1 1   13  -10    9 o  626.737   15.077  4509.33  216.614  4604.88  305.344  4412.52  307.342  632.526   21.087  619.085   21.689 13.44141 30.25051 
1 1 1   13  -10   10 o  963.623   31.679 10728.80  698.861   0.0000   0.0000 10728.80  698.861  ?   ?   963.623   31.679 0.000000 31.67926 
1 1 1   13  -10   11 o  588.346   20.289  3983.92  273.240   0.0000   0.0000  3983.92  273.240  ?   ?   588.346   20.289 0.000000 20.28905 
1 1 1   13  -10   12 o  1093.44   35.744 13846.31  894.787   0.0000   0.0000 13846.31  894.787  ?   ?   1093.44   35.744 0.000000 35.74436 
1 1 1   13  -10   13 o  935.096   30.780 10104.99  658.910   0.0000   0.0000 10104.99  658.910  ?   ?   935.096   30.780 0.000000 30.77959 
1 1 1   13  -10   14 o  431.168   11.081  2134.37  109.434  2216.02  153.650  2050.31  155.901  439.025   15.290  422.195   16.137 16.82986 22.23070 
1 1 1   13  -10   15 f  714.750   16.850  5869.70  276.099  5908.00  389.192  5830.90  391.746  715.848   23.749  711.101   24.066 4.746643 33.81093 
1 1 1   13  -10   16 o  323.433   9.0737  1200.89   67.211  1320.06   94.009  1076.29   96.127  338.919   12.119  305.859   13.745 33.05988 18.32463 
1 1 1   13  -10   17 o  925.805   21.370  9868.81  453.551  9780.50  640.061  9957.88  642.784  919.046   30.422  927.396   30.275 -8.350220 42.91912 
1 1 1   13  -10   18 o  763.972   17.868  6713.23  312.940  6663.20  441.165  6763.90  443.978  759.370   25.378  765.100   25.348 -5.729919 35.86877 
1 1 1   13  -10   19 o  317.321   8.8113  1156.15   64.035  1063.88   89.418  1253.28   91.744  304.079   12.856  330.144   12.143 -26.06500 17.68428 
1 1 1   13  -10   20 o  1048.10   24.150 12695.74  580.261 12878.63  819.271 12511.64  821.961  1050.84   34.054  1035.41   34.678 15.42444 48.60269 
1 1 1   13  -10   21 o  158.714   6.4688  289.414   23.487  313.170   32.306  262.783   34.206  164.970   8.5719  150.963   9.9394 14.00684 13.12512 
1 1 1   13  -10   22 f  650.003   21.923  4894.04  326.202  4894.04  326.202   0.0000   0.0000  650.003   21.923  ?   ?  0.000000 21.92266 
1 1 1   13  -10   23 o  168.250   9.0618  326.022   34.823  326.022   34.823   0.0000   0.0000  168.250   9.0618  ?   ?  0.000000 9.061792 
1 1 1   13  -10   24 o  367.397   9.7429  1552.17   81.986  1541.83  114.708  1562.96  117.224  365.594   13.711  368.059   13.918 -2.465271 19.53720 
1 1 1   13  -10   25 o  237.835   7.5203  650.136   40.951  696.313   56.875  600.428   59.010  245.880   10.112  228.148   11.318 17.73230 15.17718 
1 1 1   13  -10   26 o  281.636   8.2170  912.091   52.995  957.567   73.910  863.973   76.027  288.187   11.209  273.574   12.153 14.61234 16.53267 
1 1 1   13  -10   27 o  240.235   7.5061  663.641   41.287  654.410   57.288  673.617   59.556  238.189   10.518  241.627   10.779 -3.438873 15.06002 
1 1 1   13  -10   29 o  326.784   12.973  1236.12   96.990   0.0000   0.0000  1236.12   96.990  ?   ?   326.784   12.973 0.000000 12.97268 
1 1 1   13  -10   30 o  123.570   6.1295  175.823   17.309  191.418   23.769  158.213   25.257  128.739   8.0946  116.808   9.5146 11.93133 12.49199 
1 1 1   13  -10   31 o  279.947   11.851  907.941   75.882   0.0000   0.0000  907.941   75.882  ?   ?   279.947   11.851 0.000000 11.85085 
1 1 1   13  -10   32 o  207.590   9.8385  498.489   46.687  498.489   46.687   0.0000   0.0000  207.590   9.8385  ?   ?  0.000000 9.838496 
1 1 1   13  -10   33 o  137.070   8.6288  217.471   26.976  217.471   26.976   0.0000   0.0000  137.070   8.6288  ?   ?  0.000000 8.628798 
1 1 1   13  -10   34 o  202.656   7.0003  473.317   32.473  447.649   44.795  501.746   47.143  196.524   9.9756  208.103   9.9104 -11.57874 14.06156 
1 1 1   13  -10   35 o  328.426   9.0762  1246.89   68.269  1169.69   95.169  1328.73   97.988  316.622   13.140  337.695   12.680 -21.07358 18.26052 
1 1 1   13  -10   36 o  225.592   10.298  591.045   53.115  591.045   53.115   0.0000   0.0000  225.592   10.298  ?   ?  0.000000 10.29771 
1 1 1   13  -10   37 f  149.749   9.1649  260.576   31.312  260.576   31.312   0.0000   0.0000  149.749   9.1649  ?   ?  0.000000 9.164925 
1 1 1   13  -10   38 o  191.671   7.0690  424.479   31.007  432.913   42.867  415.224   44.906  192.887   9.7259  188.686   10.422 4.200943 14.25528 
1 1 1   13  -10   39 o   87.053   7.2440   88.187   14.326   72.916   18.541  110.811   22.566   78.385   10.589   96.979   10.308 -18.59481 14.77752 
1 1 1   13  -10   40 o  118.284   9.9895  164.592   26.834   0.0000   0.0000  164.592   26.834  ?   ?   118.284   9.9895 0.000000 9.989450 
1 1 1   13  -10   41 f   61.556   12.245   46.452   16.671   0.0000   0.0000   46.452   16.671  ?   ?    61.556   12.245 0.000000 12.24464 
1 1 1   13  -10   42 o   83.291   7.3131   81.400   13.822   69.853   17.753   99.173   22.025   76.178   10.440   90.856   10.785 -14.67863 15.01038 
1 1 1   13  -10   43 o  125.005   6.7831  182.634   19.365  184.811   25.752  179.799   29.378  124.817   9.0616  122.363   10.577 2.453239 13.92774 
1 1 1   13  -10   44 o   19.093   8.5477  -2.9897   7.6996 -12.7472   9.2251   19.414   13.979   17.027   8.1718   40.059   13.164 -23.03164 15.49419 
1 1 1   13  -10   45 o   90.138   7.0039   96.018   14.359   88.128   18.717  107.306   22.386   85.137   9.7664   93.570   10.624 -8.433266 14.43107 
1 1 1   13  -10   46 o   77.834   7.3399   72.311   12.942   57.171   16.640   95.493   20.590   67.390   11.161   87.891   10.422 -20.50048 15.27057 
1 1 1   13  -10   47 o   34.591   11.452   14.754   10.573   14.754   10.573   0.0000   0.0000   34.591   11.452  ?   ?  0.000000 11.45244 
1 1 1   13  -10   48 o   35.892   14.624   11.669   18.945   11.669   18.945   0.0000   0.0000   35.892   14.624  ?   ?  0.000000 14.62416 
1 1 1   13  -10   49 o   58.598   15.494   49.533   21.128   49.533   21.128   0.0000   0.0000   58.598   15.494  ?   ?  0.000000 15.49402 
1 1 1   13  -10   50 o   34.591   12.044   15.355   11.709   7.7350   19.150   19.903   14.797   33.282   14.207   38.489   13.529 -5.206490 19.61838 
1 1 1   13  -10   51 o   33.967   13.327   13.502   15.138   0.0000   0.0000   13.502   15.138  ?   ?    33.967   13.327 0.000000 13.32671 
1 1 1   13  -10   52 o   29.258   11.292   9.3794   10.728 -14.6698   17.582   23.643   13.540   24.206   11.525   40.759   12.919 -16.55326 17.31211 
1 1 1   13   -9    0 o  201.983   10.590  469.292   48.862  469.292   48.862   0.0000   0.0000  201.983   10.590  ?   ?  0.000000 10.58955 
1 1 1   13   -9    1 o  700.729   23.697  5656.66  380.116  5656.66  380.116   0.0000   0.0000  700.729   23.697  ?   ?  0.000000 23.69695 
1 1 1   13   -9    2 o  949.315   31.264 10409.03  679.448 10409.03  679.448   0.0000   0.0000  949.315   31.264  ?   ?  0.000000 31.26361 
1 1 1   13   -9    3 o  862.785   28.574  8587.47  564.381  8587.47  564.381   0.0000   0.0000  862.785   28.574  ?   ?  0.000000 28.57395 
1 1 1   13   -9    4 o  340.688   9.5800  1332.24   74.746  1345.30  105.158  1318.91  106.265  342.128   13.434  338.731   13.713 3.397003 19.19677 
1 1 1   13   -9    5 o  391.640   14.906  1763.12  133.582   0.0000   0.0000  1763.12  133.582  ?   ?   391.640   14.906 0.000000 14.90578 
1 1 1   13   -9    6 o  288.051   8.6321  952.362   56.937  929.570   79.973  975.789   81.081  284.377   12.296  291.383   12.165 -7.005249 17.29700 
1 1 1   13   -9    7 o  583.053   14.195  3901.55  189.728  3897.40  267.631  3905.75  269.008  582.028   20.088  582.644   20.171 -0.6154785 28.46740 
1 1 1   13   -9    8 o  103.161   6.3719  122.479   14.995  115.595   21.023  129.609   21.395   99.967   9.2795  105.938   8.8919 -5.971001 12.85200 
1 1 1   13   -9    9 o  1060.98   24.339 12951.66  591.973 12640.94  836.233 13263.79  838.122  1045.52   34.939  1071.20   34.174 -25.67871 48.87301 
1 1 1   13   -9   10 o  642.620   15.384  4740.70  226.636  4747.15  319.566  4734.18  321.466  642.203   21.738  641.303   21.898 0.8992310 30.85557 
1 1 1   13   -9   11 o  938.331   21.699 10123.52  466.759 10244.43  659.072 10001.85  661.125  941.996   30.560  930.661   31.031 11.33472 43.55328 
1 1 1   13   -9   12 o  640.021   21.798  4715.78  319.350   0.0000   0.0000  4715.78  319.350  ?   ?   640.021   21.798 0.000000 21.79755 
1 1 1   13   -9   13 o  775.810   25.870  6938.90  459.451   0.0000   0.0000  6938.90  459.451  ?   ?   775.810   25.870 0.000000 25.86979 
1 1 1   13   -9   14 o  881.466   29.108  8970.67  587.383   0.0000   0.0000  8970.67  587.383  ?   ?   881.466   29.108 0.000000 29.10806 
1 1 1   13   -9   15 o  405.552   10.560  1888.11   98.095  1906.82  137.583  1868.76  139.901  407.262   14.761  403.138   15.165 4.123138 21.16269 
1 1 1   13   -9   16 o  852.708   19.814  8361.13  387.324  8447.77  546.478  8273.68  549.048  855.319   27.908  846.354   28.338 8.965820 39.77316 
1 1 1   13   -9   17 o  398.284   10.413  1821.25   94.994  1861.42  133.156  1779.61  135.559  402.352   14.460  393.346   15.061 9.006195 20.87878 
1 1 1   13   -9   18 o  571.296   13.805  3748.00  180.803  3699.05  254.412  3797.95  256.996  566.681   19.613  574.224   19.551 -7.543091 27.69381 
1 1 1   13   -9   19 o  708.604   16.727  5772.88  271.721  5884.75  382.889  5659.38  385.670  714.022   23.423  700.065   24.067 13.95697 33.58398 
1 1 1   13   -9   20 o   53.597   6.9007   33.490   8.2822   34.398   11.228   32.406   12.266   53.972   9.4173   52.194   10.613 1.777901 14.18897 
1 1 1   13   -9   21 o  516.076   12.668  3059.90  149.878  3054.97  210.664  3064.96  213.280  514.762   17.879  515.571   18.073 -0.8096924 25.42243 
1 1 1   13   -9   22 o  271.524   8.0403  846.739   49.992  825.137   69.547  869.834   71.911  267.767   11.355  274.929   11.435 -7.161804 16.11520 
1 1 1   13   -9   23 f  404.400   14.701  1885.28  136.057  1885.28  136.057   0.0000   0.0000  404.400   14.701  ?   ?  0.000000 14.70057 
1 1 1   13   -9   24 o  302.277   11.978  1052.58   82.837  1052.58   82.837   0.0000   0.0000  302.277   11.978  ?   ?  0.000000 11.97785 
1 1 1   13   -9   25 o  165.170   6.4785  313.550   24.483  306.545   33.627  321.452   35.715  163.101   9.0288  166.999   9.3667 -3.897476 13.00980 
1 1 1   13   -9   26 o  131.370   6.1409  198.490   18.443  202.720   25.408  193.779   26.813  132.572   8.4035  129.534   9.0870 3.038742 12.37712 
1 1 1   13   -9   27 o  327.319   12.621  1237.08   94.528  1237.08   94.528   0.0000   0.0000  327.319   12.621  ?   ?  0.000000 12.62134 
1 1 1   13   -9   28 o  251.027   7.7082  724.768   44.306  742.987   61.543  705.167   63.834  253.781   10.602  247.117   11.298 6.663666 15.49337 
1 1 1   13   -9   29 o  188.311   9.8742  409.426   42.477   0.0000   0.0000  409.426   42.477  ?   ?   188.311   9.8742 0.000000 9.874159 
1 1 1   13   -9   30 o  140.102   9.1610  226.933   29.262   0.0000   0.0000  226.933   29.262  ?   ?   140.102   9.1610 0.000000 9.160997 
1 1 1   13   -9   31 o  114.393   6.0294  150.738   15.756  160.059   21.689  140.324   22.926  117.662   8.0902  109.988   9.1760 7.673393 12.23319 
1 1 1   13   -9   32 o  162.662   6.4719  304.623   24.085  298.139   33.079  311.938   35.137  160.583   9.0221  164.213   9.3727 -3.630356 13.00944 
1 1 1   13   -9   33 o  231.826   10.813  622.839   57.309   0.0000   0.0000  622.839   57.309  ?   ?   231.826   10.813 0.000000 10.81341 
1 1 1   13   -9   34 o  205.626   7.0877  487.268   33.360  482.078   45.936  493.061   48.528  204.016   9.8509  206.234   10.297 -2.218048 14.25022 
1 1 1   13   -9   35 o  177.080   6.7289  361.426   27.266  330.271   37.313  397.123   39.941  168.754   9.6859  185.148   9.4414 -16.39377 13.52613 
1 1 1   13   -9   36 o  284.723   11.740  943.700   76.463  943.700   76.463   0.0000   0.0000  284.723   11.740  ?   ?  0.000000 11.73988 
1 1 1   13   -9   37 f  199.498   9.8865  462.385   45.074  462.385   45.074   0.0000   0.0000  199.498   9.8865  ?   ?  0.000000 9.886470 
1 1 1   13   -9   38 o  190.721   9.7700  423.089   42.574  423.089   42.574   0.0000   0.0000  190.721   9.7700  ?   ?  0.000000 9.769965 
1 1 1   13   -9   39 o  177.150   6.9124  362.864   28.018  367.010   38.600  358.248   40.732  177.473   9.5226  175.129   10.190 2.344162 13.94667 
1 1 1   13   -9   40 f   78.166   7.4758   71.373   13.233   69.296   17.020   74.547   21.041   76.459   9.9460   78.782   12.031 -2.323280 15.60998 
1 1 1   13   -9   41 o  164.466   6.9386  313.983   26.102  295.040   35.133  337.322   38.996  158.462   9.7181  169.314   10.093 -10.85225 14.01078 
1 1 1   13   -9   42 o  109.242   10.758  142.533   26.593   0.0000   0.0000  142.533   26.593  ?   ?   109.242   10.758 0.000000 10.75835 
1 1 1   13   -9   43 o   51.114   9.1408   31.659   10.318   20.421   12.930   51.355   17.119   40.927   12.572   64.443   12.030 -23.51636 17.40031 
1 1 1   13   -9   44 o   51.150   8.4986   31.637   9.6156   26.198   12.563   39.330   14.941   45.639   11.890   55.971   12.005 -10.33202 16.89664 
1 1 1   13   -9   45 o  133.817   6.8224  210.485   20.860  207.201   27.771  214.737   31.599  131.394   9.2793  132.984   10.449 -1.589813 13.97451 
1 1 1   13   -9   46 o   49.446   8.9762   30.132   9.8001   29.716   12.327   30.845   16.156   48.249   11.338   48.422   13.854 -0.1736908 17.90219 
1 1 1   13   -9   47 o   43.268   11.372   24.208   11.426   24.208   11.426   0.0000   0.0000   43.268   11.372  ?   ?  0.000000 11.37233 
1 1 1   13   -9   48 o   48.187   15.747   32.426   20.015   32.426   20.015   0.0000   0.0000   48.187   15.747  ?   ?  0.000000 15.74716 
1 1 1   13   -9   49 o   59.580   15.538   50.885   21.439   50.885   21.439   0.0000   0.0000   59.580   15.538  ?   ?  0.000000 15.53779 
1 1 1   13   -9   50 o   27.768   12.025   2.2561   14.098   0.0000   0.0000   2.2561   14.098  ?   ?    27.768   12.025 0.000000 12.02468 
1 1 1   13   -9   51 o   34.640   12.310   15.590   12.276   40.974   18.906  -2.9136   16.142   52.202   15.003   26.864   12.170 25.33778 19.31838 
1 1 1   13   -9   52 o   30.499   12.697   7.8253   14.691   0.0000   0.0000   7.8253   14.691  ?   ?    30.499   12.697 0.000000 12.69676 
1 1 1   13   -8    0 o  1418.31   46.179 23415.83  1499.48 23415.83  1499.48   0.0000   0.0000  1418.31   46.179  ?   ?  0.000000 46.17939 
1 1 1   13   -8    1 o  508.732   18.117  2976.63  210.947  2976.63  210.947   0.0000   0.0000  508.732   18.117  ?   ?  0.000000 18.11668 
1 1 1   13   -8    2 o  223.780   10.918  575.798   55.842  575.798   55.842   0.0000   0.0000  223.780   10.918  ?   ?  0.000000 10.91820 
1 1 1   13   -8    3 o  608.326   20.935  4258.26  291.512  4258.26  291.512   0.0000   0.0000  608.326   20.935  ?   ?  0.000000 20.93478 
1 1 1   13   -8    5 o  1220.98   39.744 17269.33  1110.98 17269.33  1110.98   0.0000   0.0000  1220.98   39.744  ?   ?  0.000000 39.74447 
1 1 1   13   -8    6 o  1120.14   25.687 14439.32  659.621 14345.10  932.262 14533.78  933.429  1113.63   36.567  1120.99   36.371 -7.361084 51.57508 
1 1 1   13   -8    7 o  1525.22   34.695 26858.70  1213.12 27086.91  1715.06 26630.20  1716.17  1525.41   49.109  1512.26   49.570 13.14648 69.77752 
1 1 1   13   -8    8 o  161.055   6.8406  297.935   25.199  297.195   35.253  298.709   36.033  160.690   9.6138  161.087   9.8038 -0.3970337 13.73103 
1 1 1   13   -8    9 o  648.352   15.559  4825.42  231.256  5030.42  326.337  4618.62  327.759  661.183   21.559  633.387   22.609 27.79578 31.24030 
1 1 1   13   -8   10 o  869.378   20.207  8685.26  402.721  8703.05  568.669  8667.35  570.402  868.708   28.594  866.895   28.742 1.812927 40.54297 
1 1 1   13   -8   11 o  631.962   15.133  4584.33  219.243  4449.56  309.122  4720.74  310.999  621.754   21.721  640.503   21.210 -18.74921 30.35884 
1 1 1   13   -8   12 o  448.513   11.448  2309.23  117.616  2301.09  165.425  2317.54  167.258  447.391   16.156  448.979   16.277 -1.587891 22.93378 
1 1 1   13   -8   13 o  1013.22   33.196 11865.48  770.029   0.0000   0.0000 11865.48  770.029  ?   ?   1013.22   33.196 0.000000 33.19650 
1 1 1   13   -8   14 o  1748.16   56.975 35845.87  2280.27   0.0000   0.0000 35845.87  2280.27  ?   ?   1748.16   56.975 0.000000 56.97516 
1 1 1   13   -8   15 o  970.276   31.862 10881.22  707.739   0.0000   0.0000 10881.22  707.739  ?   ?   970.276   31.862 0.000000 31.86163 
1 1 1   13   -8   16 o  578.617   13.988  3843.23  185.549  3834.53  261.161  3852.09  263.670  577.200   19.766  578.504   19.911 -1.304260 28.05656 
1 1 1   13   -8   17 o  513.940   12.637  3031.50  148.885  2946.48  209.303  3118.59  211.831  506.019   18.072  520.639   17.774 -14.62006 25.34797 
1 1 1   13   -8   18 o  586.270   14.117  3946.68  189.738  3890.55  267.022  4003.92  269.656  581.219   20.071  589.650   19.978 -8.430176 28.31849 
1 1 1   13   -8   19 o  855.600   19.903  8423.73  390.376  8619.31  550.703  8226.19  553.457  863.427   27.859  843.271   28.671 20.15570 39.97701 
1 1 1   13   -8   20 o  1231.38   28.241 17533.61  797.215 17957.70  1125.96 17107.31  1128.91  1240.33   39.650  1209.95   40.758 30.37170 56.86250 
1 1 1   13   -8   21 o   66.852   6.3828   51.719   9.6632   34.139   13.091   72.764   14.323   53.553   11.031   79.242   7.9940 -25.68810 13.62292 
1 1 1   13   -8   22 o   76.756   6.1931   68.008   10.805   70.845   14.656   64.629   15.993   78.137   8.3090   74.425   9.5967 3.712349 12.69392 
1 1 1   13   -8   23 o  147.722   6.3363  250.771   21.408  259.812   29.554  240.790   31.051  150.207   8.6191  144.516   9.4241 5.690826 12.77116 
1 1 1   13   -8   24 o   78.797   8.4118   72.087   14.960   72.087   14.960   0.0000   0.0000   78.797   8.4118  ?   ?  0.000000 8.411841 
1 1 1   13   -8   25 o  373.403   13.848  1608.25  118.337  1608.25  118.337   0.0000   0.0000  373.403   13.848  ?   ?  0.000000 13.84824 
1 1 1   13   -8   26 o  451.539   11.370  2347.58  117.601  2303.47  164.874  2393.26  167.789  446.254   16.143  454.886   16.116 -8.632233 22.81039 
1 1 1   13   -8   27 o  329.963   9.0482  1252.44   68.378  1237.79   95.401  1267.91   98.057  327.453   12.733  331.382   12.933 -3.928833 18.14888 
1 1 1   13   -8   28 o  228.754   7.3437  601.701   38.461  583.039   53.215  622.110   55.651  224.822   10.353  232.230   10.480 -7.408356 14.73162 
1 1 1   13   -8   29 o  150.083   9.2731  260.154   31.749   0.0000   0.0000  260.154   31.749  ?   ?   150.083   9.2731 0.000000 9.273136 
1 1 1   13   -8   30 o  468.615   16.904  2556.28  181.299   0.0000   0.0000  2556.28  181.299  ?   ?   468.615   16.904 0.000000 16.90407 
1 1 1   13   -8   31 o   32.024   10.206   11.578   8.4411   0.0000   0.0000   11.578   8.4411  ?   ?    32.024   10.206 0.000000 10.20589 
1 1 1   13   -8   32 o  192.184   6.8732  425.196   30.232  437.372   41.731  411.746   43.858  194.559   9.3841  188.625   10.180 5.934128 13.84564 
1 1 1   13   -8   33 o  336.040   9.1853  1303.34   70.693  1234.83   98.512  1376.07  101.504  325.877   13.214  344.155   12.888 -18.27869 18.45869 
1 1 1   13   -8   34 o  269.288   8.0417  836.301   49.588  795.725   68.735  880.344   71.610  261.837   11.479  275.465   11.364 -13.62839 16.15283 
1 1 1   13   -8   35 o  404.076   14.901  1910.92  137.798  1910.92  137.798   0.0000   0.0000  404.076   14.901  ?   ?  0.000000 14.90130 
1 1 1   13   -8   36 o  221.545   7.3618  566.188   37.337  539.112   51.663  595.792   54.021  215.469   10.491  226.554   10.429 -11.08502 14.79275 
1 1 1   13   -8   37 o  195.405   7.0418  440.611   31.493  435.966   43.472  445.742   45.685  193.761   9.8189  195.824   10.212 -2.063065 14.16673 
1 1 1   13   -8   38 o   72.867   9.9436   62.698   16.177   62.698   16.177   0.0000   0.0000   72.867   9.9436  ?   ?  0.000000 9.943622 
1 1 1   13   -8   39 o  206.851   10.091  498.737   47.705  498.737   47.705   0.0000   0.0000  206.851   10.091  ?   ?  0.000000 10.09074 
1 1 1   13   -8   40 o  225.991   11.042  599.061   57.032   0.0000   0.0000  599.061   57.032  ?   ?   225.991   11.042 0.000000 11.04184 
1 1 1   13   -8   41 o  190.804   7.0956  422.362   30.983  428.302   42.687  415.750   45.040  191.122   9.7753  187.973   10.494 3.149109 14.34136 
1 1 1   13   -8   42 o  164.168   6.9593  313.489   26.132  308.153   35.130  320.098   39.099  161.742   9.5166  164.419   10.427 -2.676102 14.11687 
1 1 1   13   -8   43 o  173.028   10.682  357.251   42.164   0.0000   0.0000  357.251   42.164  ?   ?   173.028   10.682 0.000000 10.68190 
1 1 1   13   -8   44 o   55.273   8.3947   36.744   10.303   38.427   12.929   33.814   17.055   55.884   10.477   51.430   14.064 4.454144 17.53726 
1 1 1   13   -8   45 o   67.676   7.3952   54.446   11.287   57.336   14.962   50.630   17.193   68.587   9.7937   63.337   12.284 5.249660 15.71052 
1 1 1   13   -8   46 o   21.685   9.1136   1.3054   7.6779 -10.5236   9.1935   28.576   13.959   17.679   8.3932   47.010   12.669 -29.33107 15.19665 
1 1 1   13   -8   47 o   25.057   10.064   4.3687   8.8274   4.3687   8.8274   0.0000   0.0000   25.057   10.064  ?   ?  0.000000 10.06385 
1 1 1   13   -8   48 o   64.186   9.9505   51.702   14.168   58.994   21.585   46.182   18.780   65.536   14.727   58.124   14.214 7.411404 20.46757 
1 1 1   13   -8   50 o   94.235   12.039  117.219   25.415  117.219   25.415   0.0000   0.0000   94.235   12.039  ?   ?  0.000000 12.03931 
1 1 1   13   -8   51 o   18.977   8.9049  -8.0221   9.8077 -10.1998   17.034  -6.9421   11.996   25.217   11.802   21.792   10.099 3.424795 15.53261 
1 1 1   13   -8   52 o   47.936   11.748   31.709   12.808   30.241   19.155   32.896   17.225   44.657   15.412   46.921   14.528 -2.264072 21.17976 
1 1 1   13   -7    0 o  1252.56   40.826 18194.32  1170.72 18194.32  1170.72   0.0000   0.0000  1252.56   40.826  ?   ?  0.000000 40.82614 
1 1 1   13   -7    1 o  641.073   21.934  4730.25  321.868  4730.25  321.868   0.0000   0.0000  641.073   21.934  ?   ?  0.000000 21.93365 
1 1 1   13   -7    2 f  631.403   21.641  4588.00  312.780  4588.00  312.780   0.0000   0.0000  631.403   21.641  ?   ?  0.000000 21.64088 
1 1 1   13   -7    4 o  809.267   26.936  7547.35  499.015  7547.35  499.015   0.0000   0.0000  809.267   26.936  ?   ?  0.000000 26.93570 
1 1 1   13   -7    5 o  616.313   21.145  4370.52  298.311  4370.52  298.311   0.0000   0.0000  616.313   21.145  ?   ?  0.000000 21.14520 
1 1 1   13   -7    6 o  2284.91   74.986 61911.36  3922.49 61911.36  3922.49   0.0000   0.0000  2284.91   74.986  ?   ?  0.000000 74.98647 
1 1 1   13   -7    7 o  885.414   29.223  9041.58  592.337  9041.58  592.337   0.0000   0.0000  885.414   29.223  ?   ?  0.000000 29.22259 
1 1 1   13   -7    8 o  1493.91   34.039 25759.29  1165.74 27038.48  1648.08 24478.48  1649.13  1524.98   47.199  1449.81   49.692 75.17273 68.53532 
1 1 1   13   -7    9 o  423.147   11.026  2055.25  106.869  2027.03  150.558  2083.92  151.719  419.926   15.667  425.793   15.569 -5.867737 22.08783 
1 1 1   13   -7   10 o  509.072   12.698  2973.39  148.191  3062.38  208.898  2883.24  210.258  516.095   17.683  500.694   18.349 15.40121 25.48265 
1 1 1   13   -7   11 o  1091.85   25.110 13717.18  628.496 14444.91  888.096 12987.04  889.561  1117.96   34.694  1059.47   36.681 58.49109 50.48966 
1 1 1   13   -7   12 o  771.011   18.073  6827.63  319.434  6749.85  450.844  6906.05  452.658  765.384   25.732  774.229   25.539 -8.845093 36.25368 
1 1 1   13   -7   13 o  1303.51   29.675 19584.75  886.739 19240.60  1253.07 19929.97  1255.01  1287.56   42.511  1310.71   41.821 -23.14697 59.63408 
1 1 1   13   -7   14 o  274.678   8.2535  865.968   51.912  865.507   72.593  866.450   74.265  274.427   11.565  274.560   11.827 -0.1331787 16.54150 
1 1 1   13   -7   15 o  741.077   24.809  6328.40  420.877   0.0000   0.0000  6328.40  420.877  ?   ?   741.077   24.809 0.000000 24.80876 
1 1 1   13   -7   16 o  148.434   9.4006  253.715   31.824   0.0000   0.0000  253.715   31.824  ?   ?   148.434   9.4006 0.000000 9.400565 
1 1 1   13   -7   17 o  1014.00   33.233 11896.94  771.468   0.0000   0.0000 11896.94  771.468  ?   ?   1014.00   33.233 0.000000 33.23285 
1 1 1   13   -7   18 o  1389.68   31.726 22319.04  1010.72 22791.82  1428.01 21844.45  1430.73  1398.06   44.613  1368.10   45.683 29.95813 63.85320 
1 1 1   13   -7   19 o  444.082   11.222  2264.47  114.148  2126.68  160.143  2406.78  162.748  429.920   16.278  457.469   15.541 -27.54843 22.50577 
1 1 1   13   -7   20 o  309.024   8.7431  1096.32   61.876  1098.04   86.379  1094.50   88.677  309.036   12.217  308.509   12.565 0.5266113 17.52492 
1 1 1   13   -7   21 o  688.343   16.222  5447.54  255.985  5296.23  360.500  5601.42  363.555  677.240   23.255  696.600   22.797 -19.35986 32.56477 
1 1 1   13   -7   22 o  301.477   8.5588  1043.66   59.091  997.567   82.350  1092.58   84.842  294.458   12.226  308.203   12.031 -13.74469 17.15297 
1 1 1   13   -7   23 o  683.754   16.167  5381.84  253.415  5350.00  356.918  5414.22  359.866  679.882   22.933  683.940   22.985 -4.057800 32.46874 
1 1 1   13   -7   24 o  618.059   14.790  4397.58  209.555  4394.19  294.854  4401.04  297.880  616.146   20.905  616.569   21.106 -0.4235229 29.70656 
1 1 1   13   -7   25 o  693.613   23.309  5591.66  370.100  5591.66  370.100   0.0000   0.0000  693.613   23.309  ?   ?  0.000000 23.30883 
1 1 1   13   -7   26 o  189.415   9.3817  413.258   40.611  413.258   40.611   0.0000   0.0000  189.415   9.3817  ?   ?  0.000000 9.381745 
1 1 1   13   -7   27 o  117.663   8.3179  159.836   22.292  159.836   22.292   0.0000   0.0000  117.663   8.3179  ?   ?  0.000000 8.317945 
1 1 1   13   -7   28 o  216.846   10.456  542.434   51.823   0.0000   0.0000  542.434   51.823  ?   ?   216.846   10.456 0.000000 10.45568 
1 1 1   13   -7   29 o  351.310   9.4610  1421.10   76.125  1412.38  106.189  1430.31  109.189  349.463   13.279  351.608   13.572 -2.144989 18.98759 
1 1 1   13   -7   30 o  234.798   7.4476  634.232   40.037  623.803   55.414  645.621   57.911  232.450   10.425  236.441   10.712 -3.991470 14.94775 
1 1 1   13   -7   31 o  263.393   11.481  802.397   69.158   0.0000   0.0000  802.397   69.158  ?   ?   263.393   11.481 0.000000 11.48112 
1 1 1   13   -7   32 o  398.843   14.989  1851.55  136.801   0.0000   0.0000  1851.55  136.801  ?   ?   398.843   14.989 0.000000 14.98863 
1 1 1   13   -7   33 o  144.491   6.3282  240.444   20.911  216.308   28.483  268.658   30.796  136.667   9.1439  152.419   8.8518 -15.75250 12.72653 
1 1 1   13   -7   34 o  330.650   9.1079  1262.31   68.972  1207.19   96.007  1321.10   99.152  322.122   13.028  337.065   12.855 -14.94223 18.30276 
1 1 1   13   -7   35 o  136.856   6.4272  215.923   20.108  224.909   27.679  205.882   29.260  139.353   8.7080  133.143   9.6521 6.210098 12.99969 
1 1 1   13   -7   36 o  490.694   12.358  2801.31  138.902  2853.38  194.831  2747.50  198.085  491.759   17.309  482.014   17.958 9.744751 24.94189 
1 1 1   13   -7   37 o   63.727   7.0468   47.356   10.123   46.414   14.006   48.386   14.648   62.527   10.117   63.820   10.367 -1.293163 14.48530 
1 1 1   13   -7   38 o  120.118   6.4035  166.665   17.569  142.805   24.165  193.423   25.590  110.597   9.6269  129.029   8.7022 -18.43199 12.97710 
1 1 1   13   -7   39 o  435.168   16.039  2249.25  159.734  2249.25  159.734   0.0000   0.0000  435.168   16.039  ?   ?  0.000000 16.03926 
1 1 1   13   -7   40 o  138.770   9.1194  224.669   28.850  224.669   28.850   0.0000   0.0000  138.770   9.1194  ?   ?  0.000000 9.119403 
1 1 1   13   -7   41 o  179.521   6.9621  373.580   28.598  382.548   39.344  363.534   41.640  180.792   9.5266  175.893   10.373 4.899200 14.08370 
1 1 1   13   -7   42 o   56.311   7.6612   37.533   9.6336   40.900   13.519   34.060   13.732   58.090   10.540   52.632   11.686 5.458298 15.73654 
1 1 1   13   -7   43 o   45.747   9.4147   25.505   9.5440   29.714   11.863   17.779   16.070   49.117   10.827   40.031   14.097 9.085960 17.77530 
1 1 1   13   -7   44 f   32.791   12.859   8.7097   14.088   0.0000   0.0000   8.7097   14.088  ?   ?    32.791   12.859 0.000000 12.85910 
1 1 1   13   -7   45 o   97.315   6.9830  111.506   15.475  107.583   20.407  116.814   23.738   94.504   9.5504   97.896   10.754 -3.391586 14.38285 
1 1 1   13   -7   46 o   56.172   8.6357   38.376   10.765   30.277   13.740   51.251   17.322   48.538   12.327   63.430   12.357 -14.89163 17.45432 
1 1 1   13   -7   47 o   27.535   9.6452   8.4323   7.5161   13.670   9.0129  -3.5274   13.619   33.351   10.536   25.462   11.386 7.888916 15.51289 
1 1 1   13   -7   48 o   67.638   9.7142   57.000   14.631   83.497   22.133   36.435   19.499   80.224   12.437   51.174   15.382 29.05037 19.78066 
1 1 1   13   -7   49 o   37.841   12.120   18.524   11.893   23.044   18.967   15.596   15.267   42.082   15.258   36.476   13.609 5.605705 20.44550 
1 1 1   13   -7   50 o   39.565   11.926   20.870   11.709   19.714   18.273   21.676   15.252   39.439   14.852   40.213   13.757 -0.7742729 20.24475 
1 1 1   13   -7   51 o   29.597   13.060   1.6748   17.326   1.6748   17.326   0.0000   0.0000   29.597   13.060  ?   ?  0.000000 13.05965 
1 1 1   13   -7   52 o   31.445   11.795   11.747   11.500   14.045   17.809   10.104   15.061   35.210   14.240   31.992   13.038 3.218067 19.30722 
1 1 1   13   -6    0 o  720.744   17.154  5965.10  283.425  6052.93  400.478  5876.98  401.171  724.990   24.130  714.307   24.535 10.68329 34.41253 
1 1 1   13   -6    1 o  589.692   14.433  3990.85  195.113  4058.35  275.473  3922.90  276.392  593.953   20.261  583.901   20.681 10.05225 28.95203 
1 1 1   13   -6    2 o  1210.87   39.511 16979.88  1095.31   0.0000   0.0000 16979.88  1095.31  ?   ?   1210.87   39.511 0.000000 39.51135 
1 1 1   13   -6    3 o  1043.34   34.180 12577.51  816.402 12577.51  816.402   0.0000   0.0000  1043.34   34.180  ?   ?  0.000000 34.17952 
1 1 1   13   -6    4 o  1272.40   41.406 18767.01  1206.17 18767.01  1206.17   0.0000   0.0000  1272.40   41.406  ?   ?  0.000000 41.40614 
1 1 1   13   -6    5 o  976.288   32.076 11005.05  716.906 11005.05  716.906   0.0000   0.0000  976.288   32.076  ?   ?  0.000000 32.07565 
1 1 1   13   -6    6 o  530.175   18.651  3232.74  226.333  3232.74  226.333   0.0000   0.0000  530.175   18.651  ?   ?  0.000000 18.65121 
1 1 1   13   -6    7 o  889.661   29.373  9130.71  598.248  9130.71  598.248   0.0000   0.0000  889.661   29.373  ?   ?  0.000000 29.37334 
1 1 1   13   -6    8 o  1115.02   36.387 14383.21  928.856 14383.21  928.856   0.0000   0.0000  1115.02   36.387  ?   ?  0.000000 36.38712 
1 1 1   13   -6    9 o  195.020   10.196  437.413   45.424  437.413   45.424   0.0000   0.0000  195.020   10.196  ?   ?  0.000000 10.19567 
1 1 1   13   -6   10 o  387.138   10.349  1720.27   91.762  1703.98  129.196  1736.86  130.354  385.031   14.664  388.734   14.654 -3.703186 20.73070 
1 1 1   13   -6   11 o  295.316   8.6976  1000.97   58.818  986.106   82.668  1016.21   83.704  292.914   12.339  297.362   12.306 -4.447845 17.42620 
1 1 1   13   -6   12 o  753.891   17.722  6527.21  306.277  6437.16  432.397  6617.88  433.888  747.504   25.269  757.976   25.004 -10.47180 35.54950 
1 1 1   13   -6   13 o  586.883   14.207  3952.91  191.140  3873.03  269.425  4033.85  271.209  580.194   20.288  592.161   20.007 -11.96716 28.49362 
1 1 1   13   -6   14 o  1194.56   27.275 16433.45  746.908 16280.23  1055.32 16587.23  1057.26  1185.48   38.885  1196.71   38.589 -11.23181 54.78235 
1 1 1   13   -6   15 o  915.661   21.145  9638.47  443.855  9469.15  626.568  9809.02  628.851  905.711   30.220  921.929   29.794 -16.21838 42.43672 
1 1 1   13   -6   16 o  876.390   28.944  8863.67  580.703   0.0000   0.0000  8863.67  580.703  ?   ?   876.390   28.944 0.000000 28.94369 
1 1 1   13   -6   17 o  168.936   9.7114  328.427   37.452   0.0000   0.0000  328.427   37.452  ?   ?   168.936   9.7114 0.000000 9.711422 
1 1 1   13   -6   18 o  649.450   22.050  4858.33  327.807   0.0000   0.0000  4858.33  327.807  ?   ?   649.450   22.050 0.000000 22.04976 
1 1 1   13   -6   19 o  962.118   22.162 10654.23  488.814 10586.00  689.877 10723.01  692.708  956.516   31.505  962.713   31.429 -6.197815 44.50107 
1 1 1   13   -6   20 o  244.226   7.7194  684.744   43.164  726.742   59.968  639.590   62.180  251.456   10.426  235.791   11.538 15.66495 15.55074 
1 1 1   13   -6   21 o  254.850   7.8430  745.649   45.767  753.879   63.540  736.776   65.977  256.069   10.849  253.101   11.400 2.967163 15.73717 
1 1 1   13   -6   22 o  511.665   12.619  3006.74  148.016  3063.59  207.858  2948.25  210.825  515.703   17.608  505.803   18.212 9.900269 25.33186 
1 1 1   13   -6   23 o  920.082   21.332  9768.91  449.953  9921.28  634.793  9615.06  637.878  923.731   30.017  909.073   30.652 14.65771 42.90179 
1 1 1   13   -6   24 o  741.681   17.453  6340.07  296.740  6422.23  418.100  6256.67  421.225  744.087   24.544  734.238   25.062 9.849426 35.07890 
1 1 1   13   -6   25 o  316.361   12.338  1152.75   89.310  1152.75   89.310   0.0000   0.0000  316.361   12.338  ?   ?  0.000000 12.33811 
1 1 1   13   -6   26 o  361.073   9.6418  1499.07   79.738  1496.47  111.348  1501.80  114.241  360.218   13.508  360.806   13.837 -0.5878906 19.33744 
1 1 1   13   -6   28 o  100.325   8.1951  116.409   18.684  116.409   18.684   0.0000   0.0000  100.325   8.1951  ?   ?  0.000000 8.195067 
1 1 1   13   -6   29 o  202.285   6.9692  470.514   32.270  465.502   44.385  476.134   47.001  200.909   9.6652  203.136   10.125 -2.227051 13.99751 
1 1 1   13   -6   30 o  319.381   8.8867  1174.36   65.002  1168.60   90.417  1180.53   93.515  317.929   12.430  319.468   12.795 -1.539032 17.83826 
1 1 1   13   -6   31 o  106.226   6.0014  129.993   14.555  118.136   19.731  144.147   21.558  100.965   8.6066  111.614   8.4891 -10.64904 12.08880 
1 1 1   13   -6   32 o  121.681   6.1558  170.534   17.116  169.198   23.122  172.153   25.457  120.952   8.3908  121.903   9.1769 -0.9509201 12.43471 
1 1 1   13   -6   33 o  218.753   10.609  553.990   53.046   0.0000   0.0000  553.990   53.046  ?   ?   218.753   10.609 0.000000 10.60947 
1 1 1   13   -6   34 o  215.452   7.2513  534.821   35.764  563.818   49.422  502.943   51.819  220.762   9.7899  208.247   10.892 12.51544 14.64527 
1 1 1   13   -6   35 o  292.596   8.5103  988.171   57.023  1022.86   79.326  951.076   82.028  296.788   11.682  285.882   12.547 10.90564 17.14329 
1 1 1   13   -6   36 o  291.326   8.5455  980.184   57.010  1066.97   79.310  887.407   82.005  303.069   11.436  275.810   13.006 27.25943 17.31889 
1 1 1   13   -6   37 o  301.787   8.7044  1052.91   60.157  1080.68   83.589  1023.07   86.642  304.584   11.995  296.014   12.798 8.570313 17.54044 
1 1 1   13   -6   38 o  171.818   6.7931  340.736   26.704  344.851   36.711  336.111   38.916  172.330   9.3273  169.953   10.033 2.376511 13.69894 
1 1 1   13   -6   39 f  258.888   11.168  782.194   66.127  782.194   66.127   0.0000   0.0000  258.888   11.168  ?   ?  0.000000 11.16838 
1 1 1   13   -6   40 o   78.785   9.5668   73.186   16.925   73.186   16.925   0.0000   0.0000   78.785   9.5668  ?   ?  0.000000 9.566801 
1 1 1   13   -6   41 o   83.535   9.3747   82.309   17.643   82.309   17.643   0.0000   0.0000   83.535   9.3747  ?   ?  0.000000 9.374672 
1 1 1   13   -6   42 o  108.547   6.4693  136.893   16.025  127.560   21.950  147.545   23.449  104.016   9.3035  111.951   9.2186 -7.934738 13.09731 
1 1 1   13   -6   43 o   72.544   6.8154   61.688   11.201   58.674   15.373   65.099   16.355   69.893   9.8688   73.661   9.9388 -3.767982 14.00621 
1 1 1   13   -6   44 o   84.946   7.0023   84.742   13.515   81.676   17.394   89.415   21.470   82.619   9.3476   85.745   11.189 -3.126381 14.57978 
1 1 1   13   -6   45 o  102.727   10.808  128.372   25.072   0.0000   0.0000  128.372   25.072  ?   ?   102.727   10.808 0.000000 10.80800 
1 1 1   13   -6   47 o   25.587   9.6080   6.2738   7.6347  -1.9200   9.2332   23.987   13.576   21.533   9.5161   43.044   12.810 -21.51098 15.95806 
1 1 1   13   -6   48 o  117.638   10.935  173.507   29.152   0.0000   0.0000  173.507   29.152  ?   ?   117.638   10.935 0.000000 10.93524 
1 1 1   13   -6   49 o   91.910   8.2328  102.799   17.163  126.477   24.829   81.134   23.750   99.819   11.035   77.638   13.853 22.18044 17.71033 
1 1 1   13   -6   50 o   19.272   9.1182 -10.4952   10.673  -4.4452   16.439 -14.9035   14.033   27.056   12.267   21.497   10.252 5.559187 15.98662 
1 1 1   13   -6   51 o   59.840   10.769   47.066   14.230   56.443   20.121   37.684   20.126   62.735   14.309   49.954   15.740 12.78085 21.27149 
1 1 1   13   -6   52 o   33.098   13.798   10.059   17.385   10.059   17.385   0.0000   0.0000   33.098   13.798  ?   ?  0.000000 13.79811 
1 1 1   13   -5    0 o  137.736   6.8930  218.058   21.696  241.528   30.672  194.557   30.692  144.826   9.2873  129.826   10.399 14.99997 13.94287 
1 1 1   13   -5    1 o  623.576   21.495  4474.71  306.813   0.0000   0.0000  4474.71  306.813  ?   ?   623.576   21.495 0.000000 21.49487 
1 1 1   13   -5    2 o  768.855   18.129  6789.19  319.539  6465.79  451.408  7113.99  452.388  749.043   26.329  785.918   25.142 -36.87524 36.40513 
1 1 1   13   -5    3 o  673.680   16.108  5210.43  248.774  4820.33  351.121  5603.66  352.523  646.934   23.716  697.802   22.065 -50.86804 32.39270 
1 1 1   13   -5    4 o  491.607   12.454  2774.67  140.237  2681.70  197.561  2869.09  199.098  482.875   17.878  499.526   17.413 -16.65097 24.95663 
1 1 1   13   -5    5 o  1089.34   25.147 13657.70  627.985 14669.00  887.331 12642.87  888.880  1126.44   34.402  1044.93   37.166 81.51416 50.64447 
1 1 1   13   -5    6 o  1017.22   33.368 11960.48  777.070 11960.48  777.070   0.0000   0.0000  1017.22   33.368  ?   ?  0.000000 33.36842 
1 1 1   13   -5    7 o  477.519   17.167  2622.21  187.615  2622.21  187.615   0.0000   0.0000  477.519   17.167  ?   ?  0.000000 17.16659 
1 1 1   13   -5    8 o  886.208   29.277  9063.64  593.973  9063.64  593.973   0.0000   0.0000  886.208   29.277  ?   ?  0.000000 29.27710 
1 1 1   13   -5    9 o  108.834   9.1032  136.792   22.504  136.792   22.504   0.0000   0.0000  108.834   9.1032  ?   ?  0.000000 9.103237 
1 1 1   13   -5   10 o  275.329   11.841  871.311   74.564  871.311   74.564   0.0000   0.0000  275.329   11.841  ?   ?  0.000000 11.84110 
1 1 1   13   -5   11 o  392.196   10.428  1765.57   93.675  1678.39  131.880  1854.36  133.082  382.082   15.086  401.688   14.476 -19.60590 20.90785 
1 1 1   13   -5   12 o  1600.80   36.373 29618.72  1334.80 29400.64  1886.97 29837.14  1888.41  1587.27   51.928  1599.21   51.577 -11.94177 73.18977 
1 1 1   13   -5   13 o  402.806   10.599  1862.36   97.787  1813.70  137.610  1912.01  138.984  397.213   15.140  407.870   14.889 -10.65717 21.23448 
1 1 1   13   -5   14 o  628.380   15.037  4532.42  216.618  4306.05  305.418  4761.56  307.279  611.623   21.818  643.311   20.864 -31.68811 30.18768 
1 1 1   13   -5   15 o  446.980   11.403  2293.45  116.751  2259.30  164.218  2328.34  166.019  443.303   16.186  450.040   16.118 -6.736938 22.84267 
1 1 1   13   -5   16 o  984.598   22.659 11149.65  511.444 11063.14  722.119 11236.73  724.469  978.556   32.234  986.247   32.086 -7.691101 45.48123 
1 1 1   13   -5   17 f  931.822   30.664 10028.35  654.129   0.0000   0.0000 10028.35  654.129  ?   ?   931.822   30.664 0.000000 30.66362 
1 1 1   13   -5   18 o  1478.19   48.128 25501.49  1628.71   0.0000   0.0000 25501.49  1628.71  ?   ?   1478.19   48.128 0.000000 48.12772 
1 1 1   13   -5   19 o  1026.42   33.642 12197.81  790.533   0.0000   0.0000 12197.81  790.533  ?   ?   1026.42   33.642 0.000000 33.64210 
1 1 1   13   -5   20 o  1173.29   26.899 15879.91  723.506 16225.89  1021.72 15531.92  1024.67  1181.78   37.762  1155.81   38.727 25.97522 54.09001 
1 1 1   13   -5   21 o  635.085   15.162  4633.72  220.745  4656.36  310.703  4610.65  313.680  635.565   21.355  632.382   21.670 3.183716 30.42391 
1 1 1   13   -5   22 o   98.802   6.1334  112.372   13.824  104.279   18.827  121.839   20.362   94.939   8.7486  102.685   8.7329 -7.746910 12.36130 
1 1 1   13   -5   23 o  224.477   7.3404  578.623   37.723  563.317   52.077  595.519   54.717  221.290   10.294  227.523   10.519 -6.232803 14.71778 
1 1 1   13   -5   24 o  346.295   13.137  1380.48  104.104  1380.48  104.104   0.0000   0.0000  346.295   13.137  ?   ?  0.000000 13.13741 
1 1 1   13   -5   25 o  187.565   6.8517  404.174   29.411  443.358   40.500  360.448   42.783  196.302   9.0238  176.813   10.604 19.48904 13.92352 
1 1 1   13   -5   26 o  667.313   15.857  5135.81  242.573  5133.11  341.333  5138.56  344.793  664.730   22.431  664.997   22.650 -0.2667847 31.87794 
1 1 1   13   -5   27 f  554.500   13.460  3542.94  171.092  3477.18  240.233  3610.62  243.726  547.527   19.169  557.975   19.082 -10.44843 27.04770 
1 1 1   13   -5   28 o  265.052   11.047  809.985   66.979  809.985   66.979   0.0000   0.0000  265.052   11.047  ?   ?  0.000000 11.04739 
1 1 1   13   -5   29 o  109.045   8.2218  137.428   20.401  137.428   20.401   0.0000   0.0000  109.045   8.2218  ?   ?  0.000000 8.221766 
1 1 1   13   -5   30 o  499.049   12.363  2874.22  141.438  2856.03  198.243  2893.08  201.853  495.492   17.480  498.612   17.687 -3.120331 24.86757 
1 1 1   13   -5   31 o  289.428   8.3515  964.344   55.354  931.057   76.640  1000.65   80.035  283.770   11.807  294.182   11.892 -10.41275 16.75792 
1 1 1   13   -5   32 o  311.633   8.7365  1118.96   62.352  1059.25   86.498  1183.55   89.961  302.370   12.506  319.702   12.298 -17.33240 17.53922 
1 1 1   13   -5   33 o  184.140   6.8258  390.387   28.764  396.065   39.675  384.095   41.762  185.114   9.3800  182.178   10.038 2.936356 13.73878 
1 1 1   13   -5   34 o  398.073   15.085  1849.81  137.406   0.0000   0.0000  1849.81  137.406  ?   ?   398.073   15.085 0.000000 15.08451 
1 1 1   13   -5   35 o  250.381   11.378  727.747   65.137   0.0000   0.0000  727.747   65.137  ?   ?   250.381   11.378 0.000000 11.37791 
1 1 1   13   -5   36 o  211.251   7.2348  514.545   34.985  519.620   48.212  508.899   50.845  211.738   9.9603  209.378   10.628 2.360626 14.56569 
1 1 1   13   -5   37 o   84.516   6.5266   82.707   12.547   97.854   17.226   65.590   18.313   91.715   8.2823   74.409   11.072 17.30659 13.82735 
1 1 1   13   -5   38 o   81.613   6.5610   77.208   12.172   80.760   16.678   73.161   17.805   83.104   8.8923   78.819   10.085 4.284950 13.44513 
1 1 1   13   -5   39 o  256.019   11.085  764.468   64.905  764.468   64.905   0.0000   0.0000  256.019   11.085  ?   ?  0.000000 11.08494 
1 1 1   13   -5   40 o   94.830   6.5153  104.228   14.078  104.528   19.355  103.890   20.513   94.488   9.0458   94.062   9.6498 0.4266891 13.22674 
1 1 1   13   -5   41 o  154.539   6.7039  276.544   23.694  282.013   32.452  270.299   34.674  155.391   9.1503  151.838   10.018 3.552933 13.56759 
1 1 1   13   -5   42 o   65.317   10.003   51.106   14.502   51.106   14.502   0.0000   0.0000   65.317   10.003  ?   ?  0.000000 10.00305 
1 1 1   13   -5   43 o  106.807   9.7187  135.403   23.536   0.0000   0.0000  135.403   23.536  ?   ?   106.807   9.7187 0.000000 9.718657 
1 1 1   13   -5   44 o   69.611   6.9259   57.019   10.906   65.330   14.980   47.645   15.909   73.930   9.0254   62.123   11.597 11.80771 14.69535 
1 1 1   13   -5   45 o   49.956   10.873   31.095   12.098   31.095   12.098   0.0000   0.0000   49.956   10.873  ?   ?  0.000000 10.87349 
1 1 1   13   -5   46 o   63.641   12.916   51.796   18.200   0.0000   0.0000   51.796   18.200  ?   ?    63.641   12.916 0.000000 12.91638 
1 1 1   13   -5   47 o   80.821   12.459   83.271   22.342   0.0000   0.0000   83.271   22.342  ?   ?    80.821   12.459 0.000000 12.45870 
1 1 1   13   -5   48 o   36.930   10.097   17.330   8.7917   9.2260   10.853   32.796   14.993   30.207   11.431   49.656   13.016 -19.44862 17.32250 
1 1 1   13   -5   49 f   62.004   10.567   48.951   14.482   57.877   22.816   42.930   18.740   63.994   15.678   55.661   14.533 8.332840 21.37762 
1 1 1   13   -5   50 o   21.620   9.8518  -4.8146   10.771   5.1669   19.186  -9.4084   13.016   32.773   14.109   22.223   10.373 10.54981 17.51164 
1 1 1   13   -5   51 o   39.393   12.516   21.138   12.703   31.211   20.535   14.894   16.168   45.886   15.951   35.582   13.827 10.30421 21.10975 
1 1 1   13   -5   52 f   28.695   11.038   8.8008   10.228   4.1252   14.822   13.051   14.131   28.857   12.412   33.404   12.941 -4.547285 17.93120 
1 1 1   13   -4    0 o  369.613   14.515  1570.31  122.746   0.0000   0.0000  1570.31  122.746  ?   ?   369.613   14.515 0.000000 14.51460 
1 1 1   13   -4    1 o  592.527   14.511  4029.50  197.115  4243.00  278.804  3816.14  278.721  607.334   20.052  575.821   21.151 31.51331 29.14527 
1 1 1   13   -4    2 o  231.907   7.9356  617.417   42.126  599.237   59.484  635.709   59.668  228.268   11.403  235.148   11.100 -6.880417 15.91378 
1 1 1   13   -4    3 o  733.132   17.386  6173.16  292.202  5970.10  412.795  6377.09  413.677  719.765   25.056  744.041   24.286 -24.27631 34.89380 
1 1 1   13   -4    4 o  814.975   19.107  7632.41  356.968  7359.05  504.130  7907.28  505.530  798.684   27.575  828.104   26.664 -29.41992 38.35859 
1 1 1   13   -4    5 o  1525.91   34.765 26921.71  1216.11 26651.74  1719.03 27192.18  1720.65  1510.66   49.706  1526.18   49.244 -15.51563 69.96925 
1 1 1   13   -4    6 o  679.838   16.263  5307.98  253.462  5255.32  357.726  5361.07  359.177  675.391   23.139  682.181   23.000 -6.790344 32.62523 
1 1 1   13   -4    7 o  1105.30   25.389 14070.76  643.325 13701.84  909.178 14440.69  910.420  1087.33   36.526  1116.59   35.613 -29.26282 51.01415 
1 1 1   13   -4    8 o  865.296   28.663  8644.22  567.789  8644.22  567.789   0.0000   0.0000  865.296   28.663  ?   ?  0.000000 28.66308 
1 1 1   13   -4    9 o  126.781   9.2765  185.338   26.774  185.338   26.774   0.0000   0.0000  126.781   9.2765  ?   ?  0.000000 9.276470 
1 1 1   13   -4   10 o  415.825   15.418  1988.05  146.715  1988.05  146.715   0.0000   0.0000  415.825   15.418  ?   ?  0.000000 15.41757 
1 1 1   13   -4   11 o  1530.63   49.794 27344.26  1744.91 27344.26  1744.91   0.0000   0.0000  1530.63   49.794  ?   ?  0.000000 49.79443 
1 1 1   13   -4   12 o  610.892   20.906  4295.02  292.342  4295.02  292.342   0.0000   0.0000  610.892   20.906  ?   ?  0.000000 20.90584 
1 1 1   13   -4   13 o  344.505   9.5424  1362.22   75.289  1335.44  105.873  1389.63  107.087  340.860   13.576  347.725   13.459 -6.865326 19.11720 
1 1 1   13   -4   14 o  425.447   15.717  2080.78  153.029   0.0000   0.0000  2080.78  153.029  ?   ?   425.447   15.717 0.000000 15.71727 
1 1 1   13   -4   15 o  584.928   14.172  3926.70  190.038  3883.85  267.826  3970.15  269.694  581.004   20.139  587.440   20.056 -6.436218 28.42204 
1 1 1   13   -4   16 o  1365.57   31.131 21509.25  974.557 21879.38  1377.20 21138.01  1379.27  1372.39   43.831  1348.56   44.676 23.82446 62.58670 
1 1 1   13   -4   17 o  633.905   15.196  4613.13  220.831  4743.38  311.154  4480.94  313.463  641.975   21.172  623.846   21.953 18.12933 30.49843 
1 1 1   13   -4   18 o  733.597   17.187  6181.63  289.033  5877.13  407.449  6490.07  410.074  714.039   24.930  750.567   23.863 -36.52722 34.50997 
1 1 1   13   -4   19 o  974.518   32.016 10982.94  714.278   0.0000   0.0000 10982.94  714.278  ?   ?   974.518   32.016 0.000000 32.01606 
1 1 1   13   -4   20 o  976.201   32.083 11029.23  717.002   0.0000   0.0000 11029.23  717.002  ?   ?   976.201   32.083 0.000000 32.08278 
1 1 1   13   -4   21 o  623.173   21.295  4475.52  303.774   0.0000   0.0000  4475.52  303.774  ?   ?   623.173   21.295 0.000000 21.29518 
1 1 1   13   -4   22 o  617.339   14.776  4378.66  209.118  4342.42  294.160  4415.68  297.341  613.699   20.939  618.852   20.989 -5.152466 29.64816 
1 1 1   13   -4   23 o  380.285   14.066  1664.05  122.411  1664.05  122.411   0.0000   0.0000  380.285   14.066  ?   ?  0.000000 14.06567 
1 1 1   13   -4   24 o  673.611   16.007  5221.65  247.188  5307.09  347.829  5134.48  351.351  677.449   22.428  666.166   23.042 11.28320 32.15477 
1 1 1   13   -4   25 o  377.211   10.007  1635.22   86.462  1689.22  120.703  1578.31  123.911  382.950   13.772  370.030   14.636 12.92087 20.09676 
1 1 1   13   -4   26 o  141.498   9.3043  230.943   30.013   0.0000   0.0000  230.943   30.013  ?   ?   141.498   9.3043 0.000000 9.304254 
1 1 1   13   -4   27 o  338.447   9.1979  1317.01   71.298  1249.69   99.208  1388.92  102.534  329.138   13.175  347.059   12.910 -17.92148 18.44571 
1 1 1   13   -4   28 o  321.804   8.9465  1191.04   65.936  1198.91   91.640  1182.58   94.943  322.362   12.424  320.062   12.967 2.299896 17.95790 
1 1 1   13   -4   29 o  328.874   12.654  1249.11   95.221  1249.11   95.221   0.0000   0.0000  328.874   12.654  ?   ?  0.000000 12.65356 
1 1 1   13   -4   30 o  252.513   10.750  735.866   62.085  735.866   62.085   0.0000   0.0000  252.513   10.750  ?   ?  0.000000 10.74983 
1 1 1   13   -4   31 o  143.991   6.3287  238.576   20.840  239.777   28.219  237.134   30.908  144.120   8.5799  143.210   9.4676 0.9100800 12.77692 
1 1 1   13   -4   32 o  345.100   9.3931  1372.87   74.242  1364.43  103.291  1381.89  106.784  343.103   13.157  345.188   13.521 -2.084869 18.86535 
1 1 1   13   -4   33 o  271.251   8.1033  847.690   50.332  832.931   69.623  863.848   72.847  268.218   11.349  273.083   11.663 -4.865051 16.27343 
1 1 1   13   -4   34 o  269.366   8.0713  836.399   49.785  804.877   68.828  870.987   72.099  263.490   11.422  274.095   11.500 -10.60544 16.20815 
1 1 1   13   -4   35 o  186.201   10.132  401.882   43.086   0.0000   0.0000  401.882   43.086  ?   ?   186.201   10.132 0.000000 10.13198 
1 1 1   13   -4   36 o  173.321   9.9571  348.489   39.396   0.0000   0.0000  348.489   39.396  ?   ?   173.321   9.9571 0.000000 9.957108 
1 1 1   13   -4   37 o  216.134   7.3283  538.896   36.257  535.824   49.823  542.354   52.863  214.889   10.143  216.047   10.707 -1.158554 14.74806 
1 1 1   13   -4   38 o  219.249   7.4148  554.990   37.214  576.688   51.148  530.585   54.246  222.836   10.038  213.405   11.127 9.431717 14.98576 
1 1 1   13   -4   39 o   90.849   6.6075   95.617   13.667  103.818   18.743   86.306   19.971   94.321   8.7689   85.593   10.391 8.727165 13.59638 
1 1 1   13   -4   40 o   87.459   6.5418   88.717   13.021   77.086   17.813  102.065   19.082   80.864   9.8093   93.379   9.0263 -12.51522 13.33025 
1 1 1   13   -4   41 o  211.958   10.933  527.359   52.942   0.0000   0.0000  527.359   52.942  ?   ?   211.958   10.933 0.000000 10.93257 
1 1 1   13   -4   42 o  109.722   6.4812  139.777   16.230  135.763   22.066  144.507   23.954  107.483   9.0392  110.765   9.5261 -3.282021 13.13215 
1 1 1   13   -4   43 o   90.831   9.0516   97.668   18.597   97.668   18.597   0.0000   0.0000   90.831   9.0516  ?   ?  0.000000 9.051601 
1 1 1   13   -4   44 o  130.180   6.6041  197.673   19.644  212.015   26.663  180.643   29.053  133.981   8.7284  122.856   10.414 11.12481 13.58783 
1 1 1   13   -4   45 f   52.638   7.5395   33.122   8.8385   31.228   12.097   35.290   12.945   50.099   10.848   53.291   10.962 -3.191490 15.42223 
1 1 1   13   -4   46 o   48.371   13.726   30.241   15.924   0.0000   0.0000   30.241   15.924  ?   ?    48.371   13.726 0.000000 13.72610 
1 1 1   13   -4   47 o   87.914   11.520   96.795   22.658   0.0000   0.0000   96.795   22.658  ?   ?    87.914   11.520 0.000000 11.51958 
1 1 1   13   -4   48 f   45.570   14.726   27.733   17.530   0.0000   0.0000   27.733   17.530  ?   ?    45.570   14.726 0.000000 14.72608 
1 1 1   13   -4   49 o   53.863   8.1718   35.653   9.7740   31.510   11.929   44.112   17.047   49.394   10.834   57.275   13.248 -7.880276 17.11348 
1 1 1   13   -4   50 o   42.135   12.001   23.670   12.150   38.379   18.314   12.105   16.239   52.112   14.698   34.588   13.730 17.52411 20.11313 
1 1 1   13   -4   51 o   37.319   11.226   18.519   10.383   28.696   13.907   5.7002   15.608   45.464   12.802   30.430   12.902 15.03483 18.17574 
1 1 1   13   -4   52 o   38.247   10.947   19.712   10.085   19.884   13.483   19.493   15.194   38.085   12.937   37.928   13.670 0.1570168 18.82056 
1 1 1   13   -3    0 o  332.627   9.5913  1269.98   73.060  1229.28  103.151  1310.95  103.494  326.999   13.791  337.733   13.394 -10.73434 19.22490 
1 1 1   13   -3    1 o  991.672   22.965 11311.02  522.070 11112.74  738.320 11509.31  738.317  980.631   32.889  998.135   32.309 -17.50403 46.10416 
1 1 1   13   -3    2 o  499.208   12.660  2861.50  144.767  2856.29  204.802  2866.71  204.662  498.311   17.957  499.225   17.912 -0.9139099 25.36362 
1 1 1   13   -3    3 o  851.407   19.928  8333.22  388.954  8590.64  550.031  8075.74  550.097  862.818   27.844  836.350   28.734 26.46759 40.01202 
1 1 1   13   -3    4 o  557.310   13.758  3565.34  175.775  3345.54  248.231  3786.39  248.936  539.035   20.124  573.638   18.956 -34.60321 27.64575 
1 1 1   13   -3    5 o  236.871   7.9647  644.181   43.188  618.938   60.601  670.233   61.565  231.971   11.431  241.434   11.153 -9.462402 15.97086 
1 1 1   13   -3    6 o  1166.28   26.760 15684.36  715.477 15372.66  1011.02 15997.06  1012.66  1150.40   38.390  1173.84   37.680 -23.43823 53.79237 
1 1 1   13   -3    7 o   79.549   6.5301   73.047   11.804   61.249   16.266   86.170   17.155   72.376   10.077   86.230   8.8017 -13.85406 13.37941 
1 1 1   13   -3    8 o  384.732   14.797  1702.26  130.267   0.0000   0.0000  1702.26  130.267  ?   ?   384.732   14.797 0.000000 14.79749 
1 1 1   13   -3    9 o  759.900   25.453  6661.61  442.771  6661.61  442.771   0.0000   0.0000  759.900   25.453  ?   ?  0.000000 25.45285 
1 1 1   13   -3   10 o  492.149   17.551  2786.60  197.694  2786.60  197.694   0.0000   0.0000  492.149   17.551  ?   ?  0.000000 17.55068 
1 1 1   13   -3   11 o  1036.15   33.956 12426.73  805.468 12426.73  805.468   0.0000   0.0000  1036.15   33.956  ?   ?  0.000000 33.95588 
1 1 1   13   -3   12 o  757.140   25.304  6608.52  438.586  6608.52  438.586   0.0000   0.0000  757.140   25.304  ?   ?  0.000000 25.30407 
1 1 1   13   -3   13 f  936.622   30.794 10131.10  660.288 10131.10  660.288   0.0000   0.0000  936.622   30.794  ?   ?  0.000000 30.79361 
1 1 1   13   -3   14 o  1495.56   34.008 25832.36  1165.95 25541.73  1648.12 26123.54  1649.69  1480.55   48.625  1497.59   48.114 -17.03882 68.40585 
1 1 1   13   -3   15 o  1435.97   32.683 23796.71  1075.89 23849.05  1520.68 23744.26  1522.39  1431.91   46.387  1428.68   46.545 3.223145 65.71276 
1 1 1   13   -3   16 o  329.968   9.2474  1249.66   69.881  1260.24   98.009  1238.72   99.666  331.152   12.935  328.286   13.271 2.865845 18.53190 
1 1 1   13   -3   17 o  558.121   13.607  3574.86  174.100  3527.50  245.132  3623.07  247.312  553.729   19.341  561.198   19.252 -7.469116 27.28911 
1 1 1   13   -3   18 o  571.709   13.931  3751.53  182.583  3936.30  257.029  3563.31  259.411  584.951   19.193  556.385   20.373 28.56598 27.98986 
1 1 1   13   -3   19 o  514.788   12.719  3041.24  150.103  3059.75  210.994  3022.27  213.587  515.741   17.873  512.534   18.207 3.207520 25.51358 
1 1 1   13   -3   20 o  940.288   30.965 10223.82  666.549   0.0000   0.0000 10223.82  666.549  ?   ?   940.288   30.965 0.000000 30.96455 
1 1 1   13   -3   21 o  593.095   20.425  4051.93  277.297   0.0000   0.0000  4051.93  277.297  ?   ?   593.095   20.425 0.000000 20.42537 
1 1 1   13   -3   23 o  314.901   8.8960  1138.62   64.155  1189.66   89.275  1084.11   92.257  321.651   12.129  306.941   13.142 14.70938 17.88346 
1 1 1   13   -3   24 o  177.855   6.7746  363.346   27.571  388.059   37.835  335.364   40.260  183.669   9.0135  170.606   10.342 13.06387 13.71894 
1 1 1   13   -3   25 o  330.301   13.165  1256.41   99.483   0.0000   0.0000  1256.41   99.483  ?   ?   330.301   13.165 0.000000 13.16463 
1 1 1   13   -3   26 o  801.700   18.688  7424.21  343.450  7196.25  483.719  7655.97  487.729  785.624   26.898  810.667   26.279 -25.04254 37.60452 
1 1 1   13   -3   27 o  252.327   7.7710  731.660   44.898  731.549   61.985  731.781   65.121  252.014   10.754  251.990   11.302 0.2406311E-01 15.60042 
1 1 1   13   -3   28 o  556.407   13.559  3569.32  172.945  3596.07  242.661  3541.70  246.547  556.603   19.046  552.205   19.507 4.398010 27.26254 
1 1 1   13   -3   29 o  206.977   7.0833  492.519   33.560  498.993   46.032  485.174   49.030  208.064   9.6774  205.059   10.465 3.005188 14.25348 
1 1 1   13   -3   30 o  368.778   13.735  1573.51  115.916  1573.51  115.916   0.0000   0.0000  368.778   13.735  ?   ?  0.000000 13.73537 
1 1 1   13   -3   31 o  270.659   11.185  846.154   69.248  846.154   69.248   0.0000   0.0000  270.659   11.185  ?   ?  0.000000 11.18460 
1 1 1   13   -3   32 o  523.351   18.293  3200.84  219.132  3200.84  219.132   0.0000   0.0000  523.351   18.293  ?   ?  0.000000 18.29288 
1 1 1   13   -3   33 o  282.134   8.3280  917.202   53.805  946.272   74.438  885.397   77.861  285.929   11.379  276.332   12.322 9.597565 16.77247 
1 1 1   13   -3   34 o   16.999   7.3554  -0.7312   5.2663  -6.5470   7.5064   4.9058   7.3902   17.202   7.9775   24.733   9.4154 -7.531429 12.34057 
1 1 1   13   -3   35 o  241.662   7.6542  673.218   42.351  655.833   58.315  692.621   61.606  237.868   10.722  244.384   11.025 -6.516144 15.37858 
1 1 1   13   -3   36 o  141.960   9.6014  233.913   31.063   0.0000   0.0000  233.913   31.063  ?   ?   141.960   9.6014 0.000000 9.601395 
1 1 1   13   -3   37 o  342.141   13.736  1368.46  107.521   0.0000   0.0000  1368.46  107.521  ?   ?   342.141   13.736 0.000000 13.73636 
1 1 1   13   -3   38 o  151.405   6.5923  264.500   22.826  265.041   31.069  263.866   33.648  151.130   9.0084  150.626   9.7977 0.5045319 13.30959 
1 1 1   13   -3   39 o   77.460   6.7536   69.678   11.873   71.195   16.238   67.936   17.404   77.864   9.2792   75.829   10.276 2.034935 13.84562 
1 1 1   13   -3   40 o  181.990   6.9671  382.866   29.013  391.926   39.625  372.396   42.597  183.488   9.4522  178.539   10.453 4.948608 14.09301 
1 1 1   13   -3   41 o  102.289   6.5516  121.319   15.282  122.365   20.629  120.047   22.752  102.244   8.8894  100.998   9.9558 1.245995 13.34692 
1 1 1   13   -3   42 o   70.930   6.8168   58.777   10.948   53.263   14.972   65.114   16.050   66.720   10.104   74.018   9.6913 -7.297615 14.00074 
1 1 1   13   -3   43 o  157.554   6.8382  288.774   24.640  305.054   33.642  269.935   36.189  161.019   9.1516  150.802   10.534 10.21686 13.95435 
1 1 1   13   -3   44 o  107.245   8.8893  136.215   21.659  136.215   21.659   0.0000   0.0000  107.245   8.8893  ?   ?  0.000000 8.889348 
1 1 1   13   -3   45 o   13.105   6.3888 -11.1392   6.2229 -11.1392   6.2229   0.0000   0.0000   13.105   6.3888  ?   ?  0.000000 6.388848 
1 1 1   13   -3   46 o   66.286   10.767   54.333   15.800   0.0000   0.0000   54.333   15.800  ?   ?    66.286   10.767 0.000000 10.76678 
1 1 1   13   -3   47 o   36.872   9.9484   17.052   8.6018   14.189   10.091   24.659   16.450   34.234   11.181   43.844   14.273 -9.609806 18.13089 
1 1 1   13   -3   48 o   70.977   12.584   65.345   19.727   0.0000   0.0000   65.345   19.727  ?   ?    70.977   12.584 0.000000 12.58438 
1 1 1   13   -3   49 o  195.026   11.781  484.273   52.424   0.0000   0.0000  484.273   52.424  ?   ?   195.026   11.781 0.000000 11.78066 
1 1 1   13   -3   50 o   25.694   9.5269   6.8407   7.4596   7.6964   8.9755   4.9295   13.414   27.520   10.399   28.939   12.096 -1.418896 15.95188 
1 1 1   13   -3   51 o   32.644   10.977   13.485   9.7070   19.191   12.980   6.2450   14.621   37.915   12.693   30.114   12.611 7.800589 17.89282 
1 1 1   13   -3   52 o   20.732   9.1465  -0.8946   8.4947  -1.5959   11.345   0.0002   12.815   23.376   10.427   25.449   11.230 -2.072636 15.32456 
1 1 1   13   -2    0 o  297.312   8.9822  1014.66   61.150  958.784   86.195  1071.28   86.766  288.761   13.055  305.307   12.423 -16.54565 18.02098 
1 1 1   13   -2    1 o  210.153   7.6831  507.111   36.952  458.168   52.041  556.878   52.478  199.511   11.426  220.085   10.431 -20.57420 15.47132 
1 1 1   13   -2    2 o  454.393   11.802  2370.75  122.833  2260.92  173.695  2480.63  173.728  443.303   17.124  464.447   16.342 -21.14444 23.67068 
1 1 1   13   -2    3 o  1040.71   24.037 12473.58  573.461 12936.97  811.152 12010.54  810.841  1057.00   33.518  1018.01   34.796 38.98969 48.31350 
1 1 1   13   -2    4 o   34.981   7.7272   14.587   6.0312   11.194   8.8543   17.524   8.2377   31.945   10.476   38.329   9.4388 -6.384020 14.10086 
1 1 1   13   -2    5 o  543.208   13.487  3387.85  167.952  3290.00  237.219  3486.20  237.821  534.485   19.393  550.277   18.881 -15.79285 27.06557 
1 1 1   13   -2    6 o  1110.14   25.573 14213.19  650.808 14301.24  919.707 14124.88  921.056  1109.60   36.205  1102.62   36.489 6.984619 51.40257 
1 1 1   13   -2    7 o  611.172   14.854  4290.50  208.122  4256.42  293.554  4324.94  295.110  607.731   21.103  612.618   21.045 -4.887329 29.80265 
1 1 1   13   -2    8 o  705.494   16.771  5720.19  271.238  5395.06  382.807  6047.97  384.375  683.699   24.463  724.187   23.183 -40.48712 33.70307 
1 1 1   13   -2    9 o  452.619   11.657  2352.70  120.856  2201.27  170.340  2506.20  171.499  437.316   17.024  466.770   16.051 -29.45389 23.39749 
1 1 1   13   -2   10 o  364.284   9.9864  1523.56   83.318  1488.91  117.441  1558.66  118.222  359.807   14.266  368.171   14.033 -8.363739 20.01122 
1 1 1   13   -2   11 o  858.705   28.462  8518.45  559.505  8518.45  559.505   0.0000   0.0000  858.705   28.462  ?   ?  0.000000 28.46170 
1 1 1   13   -2   12 o  484.502   17.302  2700.39  191.860  2700.39  191.860   0.0000   0.0000  484.502   17.302  ?   ?  0.000000 17.30162 
1 1 1   13   -2   13 o  709.169   23.853  5795.08  387.237  5795.08  387.237   0.0000   0.0000  709.169   23.853  ?   ?  0.000000 23.85317 
1 1 1   13   -2   14 o  1451.53   47.185 24542.33  1568.02 24542.33  1568.02   0.0000   0.0000  1451.53   47.185  ?   ?  0.000000 47.18503 
1 1 1   13   -2   15 o  265.013   11.515  807.232   69.787  807.232   69.787   0.0000   0.0000  265.013   11.515  ?   ?  0.000000 11.51455 
1 1 1   13   -2   16 o  480.943   12.112  2655.48  133.438  2633.38  187.881  2677.98  189.549  478.555   17.154  482.595   17.161 -4.040192 24.26379 
1 1 1   13   -2   17 o  929.536   21.471  9933.85  457.530  9781.23  645.929 10087.54  648.166  920.422   30.655  934.819   30.285 -14.39703 43.09234 
1 1 1   13   -2   18 o  714.432   16.872  5861.92  276.323  5857.76  389.573  5866.14  391.997  713.087   23.865  713.578   23.997 -0.4902344 33.84374 
1 1 1   13   -2   19 o  520.576   12.785  3109.98  152.579  2937.20  214.471  3287.05  217.112  505.237   18.549  534.603   17.740 -29.36560 25.66638 
1 1 1   13   -2   20 f  1113.28   25.532 14279.60  651.605 14397.09  920.019 14161.34  923.005  1114.44   36.059  1105.12   36.483 9.317627 51.29566 
1 1 1   13   -2   22 o   90.858   9.0565   95.638   18.613   0.0000   0.0000   95.638   18.613  ?   ?    90.858   9.0565 0.000000 9.056513 
1 1 1   13   -2   23 o  144.288   9.3790  239.881   30.855   0.0000   0.0000  239.881   30.855  ?   ?   144.288   9.3790 0.000000 9.379029 
1 1 1   13   -2   24 o  712.002   24.030  5863.98  391.664   0.0000   0.0000  5863.98  391.664  ?   ?   712.002   24.030 0.000000 24.03016 
1 1 1   13   -2   25 o   57.831   6.5478   38.854   8.5282   41.338   11.412   35.711   12.834   59.399   8.6334   54.840   10.592 4.558811 13.66504 
1 1 1   13   -2   26 o  211.892   7.2164  515.801   35.003  542.044   48.091  486.237   51.044  217.029   9.6904  205.417   10.878 11.61121 14.56845 
1 1 1   13   -2   27 o  505.232   12.434  2937.58  144.010  2826.72  201.607  3053.08  205.778  494.254   17.822  513.773   17.497 -19.51901 24.97566 
1 1 1   13   -2   28 o  362.386   9.6333  1510.65   79.957  1407.54  111.127  1621.32  115.132  349.108   13.913  374.817   13.421 -25.70886 19.33140 
1 1 1   13   -2   29 o  260.740   7.8832  781.728   47.066  745.574   64.802  822.095   68.473  254.229   11.146  266.970   11.213 -12.74104 15.81037 
1 1 1   13   -2   30 o  466.455   11.700  2509.83  125.012  2444.89  174.705  2577.97  178.959  458.895   16.635  471.250   16.591 -12.35532 23.49427 
1 1 1   13   -2   31 o  308.826   8.7880  1098.08   62.153  1144.56   86.135  1047.58   89.773  314.710   11.961  300.826   13.049 13.88358 17.70101 
1 1 1   13   -2   32 o  616.908   21.199  4472.62  299.353  4472.62  299.353   0.0000   0.0000  616.908   21.199  ?   ?  0.000000 21.19872 
1 1 1   13   -2   33 o  141.101   8.7474  230.168   28.156  230.168   28.156   0.0000   0.0000  141.101   8.7474  ?   ?  0.000000 8.747408 
1 1 1   13   -2   34 o  203.947   7.1413  479.086   33.337  505.739   45.763  448.950   48.662  209.154   9.5698  196.794   10.828 12.35979 14.45092 
1 1 1   13   -2   35 o  268.691   8.1413  832.638   50.089  864.502   69.118  797.394   72.691  273.083   11.064  261.951   12.138 11.13297 16.42346 
1 1 1   13   -2   36 o  145.263   6.5066  243.247   21.612  259.765   29.433  223.920   31.838  149.813   8.6063  138.797   10.075 11.01578 13.25012 
1 1 1   13   -2   37 o  158.637   9.8840  292.255   35.766   0.0000   0.0000  292.255   35.766  ?   ?   158.637   9.8840 0.000000 9.884006 
1 1 1   13   -2   38 o  130.511   9.6150  198.226   28.565   0.0000   0.0000  198.226   28.565  ?   ?   130.511   9.6150 0.000000 9.614955 
1 1 1   13   -2   39 f   38.374   8.9188   17.720   7.6963   17.770   10.761   17.668   11.012   38.727   11.374   38.697   11.543 0.2957916E-01 16.20514 
1 1 1   13   -2   40 o   66.785   6.9584   52.022   10.497   47.218   14.427   57.427   15.302   62.913   10.364   69.640   9.8603 -6.726471 14.30513 
1 1 1   13   -2   41 o  185.466   7.0964  398.280   30.116  419.914   41.196  373.447   44.137  189.696   9.5036  178.383   10.844 11.31276 14.41940 
1 1 1   13   -2   42 f   74.485   7.0763   64.842   11.938   65.425   16.291   64.166   17.545   74.176   9.8214   73.183   10.781 0.9929657 14.58366 
1 1 1   13   -2   43 o   34.637   11.150   13.951   10.056   13.951   10.056   0.0000   0.0000   34.637   11.150  ?   ?  0.000000 11.14998 
1 1 1   13   -2   44 o  108.350   6.5463  136.966   16.184  154.465   21.903  115.919   24.020  114.455   8.4062   98.122   10.860 16.33302 13.73324 
1 1 1   13   -2   46 o   67.673   9.8885   55.947   14.888   55.947   14.888   0.0000   0.0000   67.673   9.8885  ?   ?  0.000000 9.888512 
1 1 1   13   -2   47 o   11.562   5.5934  -7.2176   4.5325  -2.8551   6.5275 -11.2794   6.2984   17.350   7.8106   13.132   6.4073 4.218807 10.10243 
1 1 1   13   -2   48 o   63.484   7.7066   48.676   10.986   34.924   13.731   73.145   18.315   51.899   11.808   76.353   10.762 -24.45448 15.97635 
1 1 1   13   -2   49 o   63.566   13.500   54.214   19.064   0.0000   0.0000   54.214   19.064  ?   ?    63.566   13.500 0.000000 13.49992 
1 1 1   13   -2   50 o   33.764   13.311   11.458   15.166   0.0000   0.0000   11.458   15.166  ?   ?    33.764   13.311 0.000000 13.31122 
1 1 1   13   -2   51 o   58.691   9.2786   43.670   12.069   45.385   14.737   40.176   21.033   58.503   11.398   51.698   16.061 6.805592 19.69459 
1 1 1   13   -2   52 o   32.655   11.110   13.681   9.9443   12.937   11.523   15.851   19.682   32.468   11.875   36.935   14.959 -4.466763 19.09902 
1 1 1   13   -1    0 o  654.442   15.776  4917.96  236.683  4783.76  334.391  5052.69  335.050  644.447   22.670  662.415   22.095 -17.96808 31.65580 
1 1 1   13   -1    1 o  688.575   16.483  5446.11  260.195  5202.70  367.564  5690.61  368.381  671.812   23.904  702.806   22.895 -30.99390 33.09998 
1 1 1   13   -1    2 o  868.274   20.306  8671.57  404.183  8470.40  571.331  8873.11  571.871  856.079   29.155  876.375   28.503 -20.29572 40.77261 
1 1 1   13   -1    3 o  543.748   13.534  3394.62  168.708  3350.67  238.564  3438.59  238.615  539.406   19.324  546.478   19.076 -7.072205 27.15350 
1 1 1   13   -1    4 o  656.564   15.842  4953.15  238.445  4425.78  337.278  5480.12  337.147  619.231   23.804  689.596   21.353 -70.36481 31.97729 
1 1 1   13   -1    5 o  514.403   12.947  3040.11  152.559  2908.80  215.740  3171.45  215.762  502.514   18.761  524.847   17.959 -22.33267 25.97091 
1 1 1   13   -1    6 o  237.404   7.9906  647.178   43.426  652.448   61.261  641.855   61.567  238.160   11.252  236.203   11.404 1.956909 16.02070 
1 1 1   13   -1    7 o  264.894   8.3821  805.693   50.837  762.029   71.378  850.642   72.422  257.356   12.133  271.978   11.642 -14.62131 16.81509 
1 1 1   13   -1    8 o  567.174   13.967  3694.76  181.604  3728.38  256.051  3660.72  257.611  568.845   19.665  563.608   19.970 5.236816 28.02664 
1 1 1   13   -1    9 o  856.474   20.005  8442.31  392.787  8218.15  554.673  8667.79  556.299  842.731   28.753  865.695   28.068 -22.96393 40.18189 
1 1 1   13   -1   10 o  313.576   9.1280  1128.95   65.547  1103.23   92.171  1155.26   93.234  309.713   13.011  316.957   12.858 -7.244141 18.29233 
1 1 1   13   -1   11 o  361.569   9.9355  1500.96   82.275  1446.14  115.903  1556.65  116.812  354.580   14.288  367.936   13.874 -13.35599 19.91553 
1 1 1   13   -1   12 o  111.323   6.4382  142.574   16.360  117.861   22.792  168.844   23.499  100.868   9.9875  121.033   8.5237 -20.16443 13.13028 
1 1 1   13   -1   13 o  545.016   19.022  3418.52  237.303  3418.52  237.303   0.0000   0.0000  545.016   19.022  ?   ?  0.000000 19.02226 
1 1 1   13   -1   14 o  334.828   13.259  1288.67  101.575  1288.67  101.575   0.0000   0.0000  334.828   13.259  ?   ?  0.000000 13.25947 
1 1 1   13   -1   15 o  384.138   14.499  1696.20  127.450  1696.20  127.450   0.0000   0.0000  384.138   14.499  ?   ?  0.000000 14.49881 
1 1 1   13   -1   16 o  451.341   16.298  2342.04  168.356  2342.04  168.356   0.0000   0.0000  451.341   16.298  ?   ?  0.000000 16.29818 
1 1 1   13   -1   17 o  260.167   8.0924  776.924   48.206  762.223   67.373  792.345   69.003  257.509   11.441  262.555   11.492 -5.045471 16.21646 
1 1 1   13   -1   18 o  364.539   9.8791  1525.33   82.482  1553.42  115.646  1496.24  117.675  367.645   13.746  360.769   14.257 6.876251 19.80393 
1 1 1   13   -1   19 o  347.350   9.5612  1384.90   76.062  1439.63  106.488  1327.90  108.680  353.934   13.147  339.841   13.980 14.09244 19.19081 
1 1 1   13   -1   20 o  526.172   18.278  3185.48  220.139  3185.48  220.139   0.0000   0.0000  526.172   18.278  ?   ?  0.000000 18.27806 
1 1 1   13   -1   21 o  1164.19   26.633 15629.66  710.793 15539.69  1003.60 15720.22  1006.84  1156.66   37.900  1163.41   37.801 -6.745850 53.52908 
1 1 1   13   -1   22 o  619.609   14.824  4409.94  210.562  4307.29  296.072  4515.00  299.517  611.317   21.159  625.941   20.903 -14.62396 29.74223 
1 1 1   13   -1   23 o  1065.44   35.039 13204.85  854.657   0.0000   0.0000 13204.85  854.657  ?   ?   1065.44   35.039 0.000000 35.03930 
1 1 1   13   -1   24 o  891.119   29.586  9219.28  603.548   0.0000   0.0000  9219.28  603.548  ?   ?   891.119   29.586 0.000000 29.58556 
1 1 1   13   -1   25 o  556.959   13.546  3566.55  172.958  3543.32  242.630  3590.55  246.620  553.974   19.134  557.618   19.322 -3.644653 27.19277 
1 1 1   13   -1   26 o  411.293   10.712  1944.92  100.916  2033.53  140.842  1851.44  144.669  420.011   14.650  400.556   15.786 19.45471 21.53629 
1 1 1   13   -1   27 o  343.689   9.3227  1357.92   73.385  1278.58  101.834  1443.64  105.846  332.967   13.368  353.885   13.070 -20.91788 18.69556 
1 1 1   13   -1   28 o  398.932   10.360  1831.36   94.667  1756.55  131.789  1911.11  136.073  389.901   14.771  406.750   14.617 -16.84927 20.78064 
1 1 1   13   -1   29 o  204.218   7.0315  479.440   32.869  448.633   44.864  515.139   48.295  197.242   9.9541  211.386   9.9944 -14.14403 14.10574 
1 1 1   13   -1   30 o  442.056   11.309  2253.20  114.509  2307.49  159.744  2195.82  164.229  446.156   15.643  434.936   16.501 11.21942 22.73719 
1 1 1   13   -1   31 o  294.663   8.6092  999.532   58.093  1092.38   80.259  897.357   84.195  307.566   11.403  278.351   13.232 29.21436 17.46757 
1 1 1   13   -1   32 o  459.142   11.662  2435.38  122.649  2486.72  171.232  2381.29  175.761  462.298   16.182  452.034   16.991 10.26309 23.46405 
1 1 1   13   -1   33 o  240.565   10.531  669.156   57.934  669.156   57.934   0.0000   0.0000  240.565   10.531  ?   ?  0.000000 10.53060 
1 1 1   13   -1   34 o  397.969   14.651  1845.36  133.433  1845.36  133.433   0.0000   0.0000  397.969   14.651  ?   ?  0.000000 14.65067 
1 1 1   13   -1   35 o   84.467   6.4063   82.512   12.312   79.641   16.968   85.706   17.893   82.593   9.1131   85.693   9.2552 -3.099785 12.98879 
1 1 1   13   -1   36 f  318.108   9.0841  1169.19   66.178  1270.45   91.661  1058.93   95.645  330.596   12.115  301.114   13.893 29.48203 18.43351 
1 1 1   13   -1   37 o   64.709   6.6132   48.691   9.6724   40.430   13.368   57.769   14.013   58.241   10.394   70.179   8.9106 -11.93721 13.69028 
1 1 1   13   -1   38 o  236.151   11.258  649.340   60.769   0.0000   0.0000  649.340   60.769  ?   ?   236.151   11.258 0.000000 11.25755 
1 1 1   13   -1   39 o  247.855   11.555  717.129   65.473   0.0000   0.0000  717.129   65.473  ?   ?   247.855   11.555 0.000000 11.55481 
1 1 1   13   -1   40 o   37.158   8.8478   16.636   7.4281   23.960   10.949   10.392   10.111   44.481   10.839   31.763   11.182 12.71845 15.57282 
1 1 1   13   -1   41 o  342.570   9.5732  1367.30   75.107  1391.15  103.876  1341.18  108.723  343.030   13.234  336.078   14.143 6.952148 19.36959 
1 1 1   13   -1   42 o  158.828   9.2224  295.359   33.435  295.359   33.435   0.0000   0.0000  158.828   9.2224  ?   ?  0.000000 9.222421 
1 1 1   13   -1   43 o  135.962   6.6370  214.918   20.624  243.946   27.944  180.191   30.565  144.243   8.4884  122.948   10.959 21.29430 13.86190 
1 1 1   13   -1   44 o  129.246   9.9010  198.725   29.112   0.0000   0.0000  198.725   29.112  ?   ?   129.246   9.9010 0.000000 9.901017 
1 1 1   13   -1   45 o   36.054   8.6935   15.946   7.1012   21.737   9.9812   10.011   10.105   41.839   10.441   30.942   11.148 10.89716 15.27374 
1 1 1   13   -1   46 o  107.596   8.8009  138.445   21.519  138.445   21.519   0.0000   0.0000  107.596   8.8009  ?   ?  0.000000 8.800941 
1 1 1   13   -1   47 o  121.882   9.0462  179.126   25.095  179.126   25.095   0.0000   0.0000  121.882   9.0462  ?   ?  0.000000 9.046171 
1 1 1   13   -1   48 o   61.304   7.6396   45.380   10.504   45.294   13.300   45.521   17.126   60.218   9.9837   58.785   13.049 1.433193 16.43001 
1 1 1   13   -1   49 o   45.878   9.3600   26.526   9.5103   19.605   12.957   34.609   14.003   38.990   12.665   51.247   12.112 -12.25684 17.52456 
1 1 1   13   -1   50 o   66.753   8.9395   55.296   13.336   58.914   16.991   49.491   21.523   67.422   11.399   58.713   15.691 8.709221 19.39450 
1 1 1   13   -1   51 o   17.458   8.6558 -27.6520   13.106   0.0000   0.0000 -27.6520   13.106  ?   ?    17.458   8.6558 0.000000 8.655789 
1 1 1   13   -1   52 o   53.434   9.3650   36.701   11.054   32.707   13.283   45.694   19.932   48.774   11.971   55.151   15.253 -6.377338 19.38920 
1 1 1   13    0    0 o  848.966   19.879  8286.50  386.885  8076.88  546.941  8496.43  547.334  836.328   28.570  857.951   27.866 -21.62347 39.90870 
1 1 1   13    0    1 o  839.002   19.680  8095.06  378.520  8170.07  534.973  8019.86  535.643  841.065   27.784  833.221   28.083 7.844055 39.50445 
1 1 1   13    0    2 o  281.152   8.7063  907.556   56.047  932.869   78.934  881.818   79.595  284.832   12.116  276.880   12.573 7.952454 17.46075 
1 1 1   13    0    3 o  1004.88   23.274 11637.34  536.139 11318.77  757.886 11956.46  758.544  987.621   33.523  1015.42   32.629 -27.79468 46.78077 
1 1 1   13    0    4 o  569.070   14.041  3719.73  183.169  3578.85  258.955  3860.81  259.126  557.186   20.307  578.864   19.555 -21.67786 28.19199 
1 1 1   13    0    5 o  591.247   14.488  4016.28  196.371  4055.71  277.822  3976.91  277.599  593.106   20.464  587.277   20.652 5.828796 29.07322 
1 1 1   13    0    6 o  730.024   17.367  6129.77  290.641  6084.41  411.067  6175.12  410.989  725.618   24.748  731.057   24.558 -5.439880 34.86507 
1 1 1   13    0    7 o  468.114   12.029  2517.58  128.982  2487.29  182.164  2548.03  182.655  464.732   17.128  470.400   16.966 -5.668304 24.10820 
1 1 1   13    0    8 o  189.860   7.3276  414.045   31.833  406.182   44.665  422.162   45.381  187.842   10.413  191.516   10.375 -3.673325 14.69950 
1 1 1   13    0    9 o  193.226   7.3586  428.832   32.536  406.828   45.476  451.908   46.570  187.982   10.596  198.178   10.286 -10.19618 14.76701 
1 1 1   13    0   10 o  498.318   12.575  2852.86  143.542  2776.24  202.200  2930.70  203.806  490.983   17.995  504.520   17.649 -13.53653 25.20497 
1 1 1   13    0   11 o  423.745   11.119  2062.08  107.922  2020.78  151.991  2104.09  153.267  419.062   15.850  427.645   15.660 -8.582855 22.28143 
1 1 1   13    0   12 o  341.768   9.6083  1341.03   75.204  1410.43  105.841  1270.27  106.877  350.259   13.205  332.305   14.061 17.95383 19.28994 
1 1 1   13    0   13 o  583.532   14.241  3909.57  190.501  3992.80  268.871  3825.68  269.951  588.900   19.945  576.361   20.464 12.53882 28.57537 
1 1 1   13    0   14 o  774.332   25.836  6915.07  457.984  6915.07  457.984   0.0000   0.0000  774.332   25.836  ?   ?  0.000000 25.83645 
1 1 1   13    0   15 o  576.842   19.922  3829.12  263.045  3829.12  263.045   0.0000   0.0000  576.842   19.922  ?   ?  0.000000 19.92168 
1 1 1   13    0   16 o  141.382   9.2509  230.226   29.818  230.226   29.818   0.0000   0.0000  141.382   9.2509  ?   ?  0.000000 9.250905 
1 1 1   13    0   17 o  629.452   21.419  4560.47  308.625  4560.47  308.625   0.0000   0.0000  629.452   21.419  ?   ?  0.000000 21.41915 
1 1 1   13    0   18 o  373.465   14.131  1603.16  120.767  1603.16  120.767   0.0000   0.0000  373.465   14.131  ?   ?  0.000000 14.13137 
1 1 1   13    0   19 o  636.121   15.199  4645.90  221.640  4471.36  312.127  4823.42  314.783  623.124   21.884  647.304   21.242 -24.18042 30.49820 
1 1 1   13    0   20 o  824.466   27.246  7844.59  514.249  7844.59  514.249   0.0000   0.0000  824.466   27.246  ?   ?  0.000000 27.24575 
1 1 1   13    0   21 f  894.771   20.700  9210.14  424.595  9040.31  598.848  9381.83  602.101  884.336   29.581  901.002   29.189 -16.66644 41.55750 
1 1 1   13    0   22 o  224.689   10.834  580.666   55.641   0.0000   0.0000  580.666   55.641  ?   ?   224.689   10.834 0.000000 10.83415 
1 1 1   13    0   23 f  544.655   13.345  3406.98  166.621  3459.70  233.848  3352.62  237.469  548.026   18.641  539.381   19.236 8.644653 26.78612 
1 1 1   13    0   24 o  535.053   18.807  3300.78  230.327   0.0000   0.0000  3300.78  230.327  ?   ?   535.053   18.807 0.000000 18.80720 
1 1 1   13    0   25 o  389.127   14.768  1744.30  131.500   0.0000   0.0000  1744.30  131.500  ?   ?   389.127   14.768 0.000000 14.76805 
1 1 1   13    0   27 o  137.582   6.3778  217.652   20.061  218.710   27.066  216.361   29.882  137.738   8.6150  136.900   9.5822 0.8381042 12.88551 
1 1 1   13    0   28 o  268.339   8.0779  827.715   49.635  828.821   68.258  826.474   72.306  268.176   11.127  267.703   11.811 0.4723511 16.22694 
1 1 1   13    0   29 o  152.923   6.5429  268.946   22.884  285.284   31.109  249.678   33.783  157.318   8.6593  146.983   10.087 10.33490 13.29432 
1 1 1   13    0   30 o  358.609   9.7191  1480.86   79.826  1534.90  110.743  1422.42  115.169  364.378   13.280  350.499   14.364 13.87878 19.56210 
1 1 1   13    0   31 o  193.798   6.9581  432.020   30.863  426.931   42.076  437.947   45.407  192.348   9.5722  194.731   10.207 -2.383453 13.99338 
1 1 1   13    0   32 o  143.056   6.4321  235.561   21.040  248.713   28.558  219.949   31.116  146.778   8.5241  137.816   9.9151 8.961975 13.07549 
1 1 1   13    0   33 o  126.090   6.2350  183.116   17.967  164.156   24.316  205.912   26.663  119.043   8.9765  133.431   8.7652 -14.38799 12.54617 
1 1 1   13    0   34 o  264.660   11.129  811.278   67.372  811.278   67.372   0.0000   0.0000  264.660   11.129  ?   ?  0.000000 11.12912 
1 1 1   13    0   35 o  191.095   9.5366  422.607   41.645  422.607   41.645   0.0000   0.0000  191.095   9.5366  ?   ?  0.000000 9.536595 
1 1 1   13    0   36 o  207.046   7.2047  494.177   34.144  503.916   46.605  482.892   50.167  208.583   9.7737  203.948   10.768 4.634430 14.54227 
1 1 1   13    0   37 o  374.363   10.104  1623.13   86.635  1683.30  120.144  1557.96  125.045  379.544   13.831  364.511   14.996 15.03357 20.40095 
1 1 1   13    0   38 o  315.095   9.0233  1148.88   65.111  1196.72   89.838  1095.94   94.501  320.323   12.257  305.953   13.507 14.37036 18.23909 
1 1 1   13    0   39 o  185.193   7.0369  396.050   29.821  421.587   40.704  366.464   43.812  190.546   9.3469  177.222   10.836 13.32430 14.31010 
1 1 1   13    0   40 o  209.878   10.859  514.584   52.071   0.0000   0.0000  514.584   52.071  ?   ?   209.878   10.859 0.000000 10.85950 
1 1 1   13    0   41 o  201.303   10.786  474.989   49.594   0.0000   0.0000  474.989   49.594  ?   ?   201.303   10.786 0.000000 10.78622 
1 1 1   13    0   42 o   33.892   8.8026   13.879   6.8995   16.635   10.060   11.432   9.4802   37.292   11.010   32.166   10.848 5.126469 15.45642 
1 1 1   13    0   43 o  136.822   6.6773  217.666   20.880  238.671   28.420  193.027   30.780  142.580   8.7368  127.428   10.634 15.15175 13.76242 
1 1 1   13    0   44 o   53.012   7.5856   33.446   8.9562   39.255   12.862   27.979   12.479   56.753   10.264   47.461   11.575 9.292084 15.46985 
1 1 1   13    0   45 o  118.355   6.5652  163.830   17.743  170.606   24.039  155.721   26.297  119.842   8.8116  113.798   10.188 6.044106 13.47004 
1 1 1   13    0   46 o   29.833   8.7884   10.782   6.4160   11.410   9.8374   10.317   8.4638   31.848   11.042   30.136   10.249 1.712196 15.06598 
1 1 1   13    0   47 o   94.528   6.7432  105.585   14.517   99.714   19.045  113.726   22.426   90.644   9.2967   96.256   10.324 -5.612038 13.89329 
1 1 1   13    0   48 o   37.112   10.379   17.468   9.1729   17.468   9.1729   0.0000   0.0000   37.112   10.379  ?   ?  0.000000 10.37856 
1 1 1   13    0   49 o   66.568   7.6985   53.695   11.532   50.151   15.561   58.013   17.176   62.463   11.282   67.095   11.585 -4.632805 16.17127 
1 1 1   13    0   50 o   25.930   10.237   5.6625   8.9821   14.163   12.377  -3.7963   13.056   34.369   12.343   24.467   11.028 9.901764 16.55189 
1 1 1   13    0   51 o   53.344   9.9600   36.689   11.732   28.132   13.891   57.987   21.914   45.125   12.825   63.104   15.307 -17.97866 19.96947 
1 1 1   13    0   52 o   67.576   15.123   67.236   22.842   0.0000   0.0000   67.236   22.842  ?   ?    67.576   15.123 0.000000 15.12286 
1 1 1   13    1    0 o  729.378   17.351  6113.00  290.126  6137.63  410.223  6088.34  410.379  729.531   24.564  726.572   24.674 2.958618 34.81644 
1 1 1   13    1    1 o  509.568   12.857  2982.68  150.066  2869.42  212.082  3096.23  212.368  499.208   18.564  518.670   17.888 -19.46219 25.77983 
1 1 1   13    1    2 o  1038.49   24.006 12433.18  571.512 12198.81  807.883 12667.97  808.597  1024.99   34.431  1044.78   33.805 -19.78540 48.25201 
1 1 1   13    1    3 o  695.558   16.634  5562.07  265.231  5362.18  374.617  5762.98  375.572  681.426   24.019  706.634   23.216 -25.20746 33.40489 
1 1 1   13    1    4 o  985.977   22.874 11210.34  517.014 10898.54  730.788 11522.79  731.550  968.505   32.963  996.241   32.074 -27.73627 45.99190 
1 1 1   13    1    5 o  1177.01   27.101 16019.77  731.258 15050.89  1034.01 16989.20  1034.30  1134.46   39.821  1206.76   37.433 -72.30188 54.65277 
1 1 1   13    1    6 o  1213.15   27.919 17030.42  776.443 17297.07  1098.15 16763.86  1097.97  1216.30   39.436  1197.01   40.069 19.29285 56.22019 
1 1 1   13    1    7 o  198.572   7.4870  452.920   34.021  477.734   48.171  428.225   48.055  203.759   10.346  192.838   10.915 10.92068 15.03951 
1 1 1   13    1    8 o  322.637   9.3489  1195.42   69.074  1187.35   97.440  1203.58   97.933  321.235   13.260  323.429   13.236 -2.193512 18.73586 
1 1 1   13    1    9 o  220.813   7.7500  559.963   39.170  588.432   54.935  530.522   55.865  226.176   10.625  214.672   11.393 11.50385 15.57813 
1 1 1   13    1   10 o  240.116   7.9768  662.060   43.847  603.015   61.364  723.657   62.676  228.890   11.734  250.860   10.925 -21.96976 16.03221 
1 1 1   13    1   11 o  486.865   12.356  2723.06  137.796  2672.07  194.001  2774.98  195.756  481.727   17.597  490.950   17.421 -9.222961 24.76147 
1 1 1   13    1   12 o  576.773   14.087  3820.40  186.257  3501.39  262.621  4143.25  264.200  551.156   20.823  599.850   19.238 -48.69330 28.34910 
1 1 1   13    1   13 o  789.875   18.571  7172.85  336.277  7170.28  474.844  7175.44  476.295  788.109   26.319  788.378   26.391 -0.2686157 37.27186 
1 1 1   13    1   14 o  1057.16   24.385 12870.18  590.965 13423.69  835.088 12314.91  836.415  1076.79   33.872  1030.83   35.447 45.96460 49.02881 
1 1 1   13    1   15 o  456.004   11.691  2387.37  122.118  2426.66  172.034  2347.47  173.374  459.385   16.362  451.781   16.769 7.604034 23.42896 
1 1 1   13    1   16 o  461.371   16.621  2447.63  175.503  2447.63  175.503   0.0000   0.0000  461.371   16.621  ?   ?  0.000000 16.62056 
1 1 1   13    1   17 o  920.659   30.285  9785.48  638.317  9785.48  638.317   0.0000   0.0000  920.659   30.285  ?   ?  0.000000 30.28518 
1 1 1   13    1   18 o  292.232   12.137  981.536   81.130  981.536   81.130   0.0000   0.0000  292.232   12.137  ?   ?  0.000000 12.13674 
1 1 1   13    1   19 o  922.525   30.314  9829.81  640.222  9829.81  640.222   0.0000   0.0000  922.525   30.314  ?   ?  0.000000 30.31402 
1 1 1   13    1   20 o  366.518   9.8818  1542.06   82.953  1474.19  115.998  1613.10  118.676  358.070   14.159  374.611   13.843 -16.54034 19.80183 
1 1 1   13    1   21 o  1089.23   35.704 13759.74  890.313   0.0000   0.0000 13759.74  890.313  ?   ?   1089.23   35.704 0.000000 35.70365 
1 1 1   13    1   22 o  841.862   19.662  8153.63  379.453  8344.94  534.838  7959.74  538.436  849.757   27.492  829.676   28.351 20.08099 39.49119 
1 1 1   13    1   23 o  1367.43   31.204 21663.58  978.174 21361.14  1381.34 21967.78  1385.36  1349.62   44.708  1369.02   44.200 -19.39807 62.86877 
1 1 1   13    1   24 o  347.698   9.5084  1388.39   75.718  1393.02  105.340  1383.43  108.913  347.965   13.230  346.713   13.730 1.251617 19.06668 
1 1 1   13    1   25 o  520.329   18.421  3124.29  219.384   0.0000   0.0000  3124.29  219.384  ?   ?   520.329   18.421 0.000000 18.42101 
1 1 1   13    1   26 o  143.329   9.6539  236.982   31.535   0.0000   0.0000  236.982   31.535  ?   ?   143.329   9.6539 0.000000 9.653910 
1 1 1   13    1   27 o  418.153   15.609  2019.16  149.364   0.0000   0.0000  2019.16  149.364  ?   ?   418.153   15.609 0.000000 15.60895 
1 1 1   13    1   28 o  124.118   6.3506  177.252   18.010  189.802   24.398  162.230   26.695  128.278   8.3420  118.381   9.9281 9.896881 12.96749 
1 1 1   13    1   29 o   95.440   6.2161  104.991   13.526   96.307   18.219  115.656   20.191   91.114   8.8331   99.917   8.9081 -8.802582 12.54506 
1 1 1   13    1   30 o  271.087   8.0929  845.357   50.237  800.196   68.973  896.388   73.318  263.263   11.456  278.657   11.502 -15.39435 16.23379 
1 1 1   13    1   31 o  147.548   6.5484  250.528   22.094  273.506   29.932  223.019   32.751  153.978   8.5128  138.758   10.371 15.22000 13.41723 
1 1 1   13    1   32 o  118.452   6.1980  161.591   16.772  151.977   22.650  173.261   24.955  114.594   8.6867  122.363   8.9584 -7.769463 12.47848 
1 1 1   13    1   33 o   57.856   6.6750   38.980   8.6910   41.739   11.937   35.868   12.678   59.532   9.0300   54.857   10.463 4.674831 13.82092 
1 1 1   13    1   34 o  241.871   7.7403  674.079   42.863  703.061   58.655  640.866   62.790  246.508   10.403  235.041   11.690 11.46725 15.64856 
1 1 1   13    1   35 o   45.896   10.169   25.288   10.417   25.288   10.417   0.0000   0.0000   45.896   10.169  ?   ?  0.000000 10.16871 
1 1 1   13    1   36 o   66.589   9.4545   52.218   14.027   52.218   14.027   0.0000   0.0000   66.589   9.4545  ?   ?  0.000000 9.454550 
1 1 1   13    1   37 o  182.484   6.9180  383.981   28.888  390.831   39.136  375.781   42.820  183.665   9.3256  179.842   10.431 3.822418 13.99176 
1 1 1   13    1   38 o  296.611   8.7108  1017.51   59.166  1060.87   81.322  968.737   86.242  301.764   11.778  287.788   13.107 13.97598 17.62120 
1 1 1   13    1   39 o  175.954   6.8900  357.467   27.738  372.943   37.521  338.814   41.191  179.234   9.1621  170.445   10.594 8.788467 14.00660 
1 1 1   13    1   40 o  150.396   6.6292  261.371   22.800  256.181   30.707  267.746   34.037  148.372   9.0713  151.494   9.8541 -3.121964 13.39374 
1 1 1   13    1   42 o  180.459   10.540  383.371   43.414   0.0000   0.0000  383.371   43.414  ?   ?   180.459   10.540 0.000000 10.54026 
1 1 1   13    1   43 o   85.248   9.7953   86.496   18.795   0.0000   0.0000   86.496   18.795  ?   ?    85.248   9.7953 0.000000 9.795259 
1 1 1   13    1   44 o   74.325   6.6140   64.720   11.152   73.045   15.118   54.783   16.517   78.457   8.5431   66.981   11.148 11.47591 14.04535 
1 1 1   13    1   45 o   41.762   7.9149   21.126   7.3002   22.796   10.194   19.368   10.459   42.838   10.470   39.535   11.092 3.303570 15.25302 
1 1 1   13    1   46 o   85.300   6.8698   85.802   13.320   74.208   17.112  103.631   21.219   78.173   9.7606   92.331   10.194 -14.15848 14.11369 
1 1 1   13    1   47 o   56.105   7.8813   38.010   9.8577   36.214   12.367   41.141   16.326   53.784   10.406   56.298   12.924 -2.513973 16.59248 
1 1 1   13    1   48 f   79.244   7.5941   75.388   13.627   93.333   18.627   54.723   19.988   87.207   9.4690   64.012   14.011 23.19478 16.91058 
1 1 1   13    1   49 o   30.899   11.584   10.095   11.090   10.095   11.090   0.0000   0.0000   30.899   11.584  ?   ?  0.000000 11.58440 
1 1 1   13    1   50 o   29.917   11.376   9.2462   10.781   9.2462   10.781   0.0000   0.0000   29.917   11.376  ?   ?  0.000000 11.37584 
1 1 1   13    1   51 o   32.560   10.228   13.569   8.5048   5.8040   12.186   20.943   11.875   28.263   11.646   39.444   12.035 -11.18087 16.74740 
1 1 1   13    1   52 o   41.343   10.173   22.619   9.5751   17.042   11.156   38.216   18.657   35.778   11.761   50.586   15.008 -14.80796 19.06717 
1 1 1   13    2    0 o  676.601   16.247  5259.46  252.006  5099.73  356.354  5419.25  356.427  665.015   23.411  685.677   22.707 -20.66211 32.61421 
1 1 1   13    2    1 o  780.810   18.442  7011.31  330.101  6799.50  466.752  7223.28  466.913  767.109   26.582  790.865   25.788 -23.75604 37.03532 
1 1 1   13    2    2 o  644.556   15.573  4774.34  230.111  4456.05  325.283  5093.19  325.569  621.360   22.875  664.631   21.396 -43.27185 31.32167 
1 1 1   13    2    3 o  424.301   11.196  2067.97  108.811  1936.01  153.545  2201.10  154.220  410.022   16.368  437.346   15.406 -27.32434 22.47826 
1 1 1   13    2    4 o  548.463   13.601  3455.78  171.007  3203.34  241.366  3710.21  242.318  526.983   20.016  567.427   18.654 -40.44397 27.36036 
1 1 1   13    2    5 o  235.723   8.0021  638.150   43.179  619.863   60.778  656.787   61.356  232.075   11.459  238.922   11.234 -6.846588 16.04719 
1 1 1   13    2    6 o  264.537   8.4299  803.664   51.056  754.386   72.080  853.284   72.330  256.002   12.318  272.362   11.611 -16.36032 16.92795 
1 1 1   13    2    7 o  299.247   8.9778  1028.41   61.519  978.413   87.026  1078.34   86.976  291.556   13.054  306.169   12.418 -14.61322 18.01653 
1 1 1   13    2    8 o  747.170   17.738  6424.43  303.819  6373.27  429.728  6475.55  429.601  742.250   25.292  748.245   25.081 -5.995422 35.61890 
1 1 1   13    2    9 o  507.880   12.805  2964.45  148.967  2816.28  210.410  3113.35  210.934  494.282   18.602  519.863   17.725 -25.58173 25.69507 
1 1 1   13    2   10 o  250.065   8.1501  718.082   46.659  682.462   65.517  754.740   66.464  243.527   11.770  256.161   11.346 -12.63329 16.34877 
1 1 1   13    2   11 o  537.423   13.391  3317.03  164.974  3459.84  232.468  3172.14  234.157  548.071   18.529  524.623   19.504 23.44836 26.90205 
1 1 1   13    2   12 o  529.784   13.202  3222.74  160.335  3221.07  225.812  3224.43  227.695  528.863   18.655  529.120   18.801 -0.2565918 26.48559 
1 1 1   13    2   13 o  585.928   14.307  3942.40  192.179  3848.11  270.940  4037.86  272.633  577.960   20.482  592.108   20.114 -14.14758 28.70694 
1 1 1   13    2   14 o  154.497   6.8433  274.236   24.177  257.286   33.734  292.137   34.668  149.435   9.9033  159.303   9.5368 -9.867920 13.74865 
1 1 1   13    2   15 o  412.442   10.866  1952.88  102.649  1932.77  144.473  1973.38  145.872  409.987   15.399  414.279   15.386 -4.291077 21.76846 
1 1 1   13    2   16 o  1037.29   23.860 12381.58  567.365 12117.40  801.490 12646.92  803.262  1023.48   34.208  1045.81   33.548 -22.32843 47.91317 
1 1 1   13    2   17 o  734.388   17.421  6194.55  293.292  6628.72  413.891  5756.65  415.668  758.643   23.828  706.643   25.702 51.99927 35.04831 
1 1 1   13    2   18 o  535.499   18.687  3298.78  229.056  3298.78  229.056   0.0000   0.0000  535.499   18.687  ?   ?  0.000000 18.68748 
1 1 1   13    2   19 o  825.232   27.331  7856.52  516.337  7856.52  516.337   0.0000   0.0000  825.232   27.331  ?   ?  0.000000 27.33113 
1 1 1   13    2   21 o  316.683   9.0216  1151.26   65.428  1142.07   91.179  1161.01   93.942  315.188   12.645  317.773   12.923 -2.585846 18.07990 
1 1 1   13    2   22 o  1524.83   34.795 26960.26  1216.29 26959.35  1718.17 26961.16  1722.03  1515.15   49.533  1515.12   49.646 0.3161621E-01 70.13002 
1 1 1   13    2   23 o  518.877   12.823  3091.65  152.531  3079.41  213.846  3104.32  217.626  517.072   18.068  519.128   18.315 -2.055603 25.72780 
1 1 1   13    2   24 o  416.615   10.838  1993.90  103.425  2030.96  144.336  1954.79  148.274  420.046   15.013  411.999   15.728 8.047638 21.74316 
1 1 1   13    2   25 o  732.071   17.174  6172.59  288.221  5927.91  405.343  6422.81  409.907  715.148   24.762  744.669   24.043 -29.52106 34.51415 
1 1 1   13    2   26 o  459.483   11.553  2428.11  121.601  2297.37  169.671  2566.19  174.363  446.126   16.619  471.628   16.151 -25.50226 23.17439 
1 1 1   13    2   27 o  305.224   12.729  1074.04   88.871   0.0000   0.0000  1074.04   88.871  ?   ?   305.224   12.729 0.000000 12.72909 
1 1 1   13    2   28 o  147.268   9.7104  250.374   32.600   0.0000   0.0000  250.374   32.600  ?   ?   147.268   9.7104 0.000000 9.710436 
1 1 1   13    2   29 o  399.981   10.522  1842.28   96.400  1888.47  133.906  1792.58  138.893  404.140   14.477  393.501   15.427 10.63971 21.15568 
1 1 1   13    2   30 o  173.669   6.7632  346.891   26.875  353.031   36.391  339.526   39.858  174.963   9.1043  171.441   10.187 3.521957 13.66283 
1 1 1   13    2   31 o  344.750   9.4523  1369.07   74.633  1374.99  103.132  1362.57  108.140  344.720   13.074  342.979   13.782 1.741150 18.99660 
1 1 1   13    2   32 o   93.809   6.2633  101.529   13.392  100.753   17.720  102.562   20.452   93.208   8.3822   93.874   9.6403 -0.6660080 12.77491 
1 1 1   13    2   33 o  586.441   14.303  3992.36  192.292  3990.44  268.991  3994.38  274.992  582.353   20.179  582.299   20.633 0.5340576E-01 28.86052 
1 1 1   13    2   34 o  156.255   6.5574  281.203   23.437  267.777   31.467  297.930   35.122  152.136   9.0635  160.415   9.5946 -8.279236 13.19866 
1 1 1   13    2   35 o  175.426   6.8584  354.600   27.528  374.675   37.275  330.514   40.829  179.985   9.0632  168.729   10.609 11.25662 13.95342 
1 1 1   13    2   36 o  113.317   6.3779  148.172   16.501  162.805   22.357  130.662   24.456  118.538   8.2794  105.806   10.209 12.73195 13.14443 
1 1 1   13    2   37 o  207.339   9.8696  498.452   46.777  498.452   46.777   0.0000   0.0000  207.339   9.8696  ?   ?  0.000000 9.869563 
1 1 1   13    2   38 o  276.362   11.488  889.417   72.623  889.417   72.623   0.0000   0.0000  276.362   11.488  ?   ?  0.000000 11.48798 
1 1 1   13    2   39 o  168.310   6.8262  327.095   26.284  329.573   35.430  324.062   39.196  168.446   9.2102  166.751   10.304 1.694641 13.82026 
1 1 1   13    2   40 o   74.727   9.4731   65.817   15.864   65.817   15.864   0.0000   0.0000   74.727   9.4731  ?   ?  0.000000 9.473108 
1 1 1   13    2   41 o  152.025   6.7713  267.528   23.539  291.521   31.804  238.462   35.005  158.185   8.8051  142.421   10.802 15.76384 13.93618 
1 1 1   13    2   42 o   67.372   10.414   54.399   15.566   0.0000   0.0000   54.399   15.566  ?   ?    67.372   10.414 0.000000 10.41384 
1 1 1   13    2   43 o   60.075   10.441   43.721   13.857   0.0000   0.0000   43.721   13.857  ?   ?    60.075   10.441 0.000000 10.44090 
1 1 1   13    2   44 o   77.690   6.6915   70.713   11.801   76.880   16.118   63.585   17.327   80.391   8.8946   72.397   10.767 7.993576 13.96591 
1 1 1   13    2   45 o   37.095   9.0451   16.923   7.6215   17.573   9.5749   15.798   12.591   37.739   10.621   36.880   12.502 0.8588371 16.40442 
1 1 1   13    2   46 o   60.964   7.4375   44.329   10.180   41.726   13.161   48.204   16.060   58.140   10.249   61.969   11.735 -3.829071 15.58004 
1 1 1   13    2   47 o   89.781   7.2111   95.729   14.717   97.027   19.938   94.174   21.815   89.037   9.9372   86.981   11.200 2.056053 14.97282 
1 1 1   13    2   48 o   56.714   8.7969   39.566   11.067   34.087   14.884   46.340   16.551   50.841   12.785   59.605   12.512 -8.763477 17.88863 
1 1 1   13    2   49 o   69.736   7.8870   59.024   12.388   68.262   16.831   48.105   18.298   73.739   10.232   59.703   13.666 14.03612 17.07165 
1 1 1   13    2   50 o   35.256   12.412   15.310   12.458   15.310   12.458   0.0000   0.0000   35.256   12.412  ?   ?  0.000000 12.41244 
1 1 1   13    2   51 o   68.342   10.512   60.375   15.942   60.375   15.942   0.0000   0.0000   68.342   10.512  ?   ?  0.000000 10.51182 
1 1 1   13    2   52 o   87.792   7.0381   93.736   14.046   75.891   17.743  123.694   22.989   76.431   10.396   97.753   10.419 -21.32150 14.71847 
1 1 1   13    3    0 o  173.212   7.1727  344.644   28.420  306.561   40.110  383.038   40.273  163.097   10.788  182.471   9.6621 -19.37357 14.48260 
1 1 1   13    3    1 o  846.325   19.841  8242.99  384.949  7677.87  544.328  8808.40  544.473  814.392   29.203  872.910   27.242 -58.51880 39.93696 
1 1 1   13    3    2 o  558.519   13.824  3583.19  177.003  3480.09  250.262  3686.39  250.377  549.443   19.902  565.603   19.338 -16.15979 27.74989 
1 1 1   13    3    3 o  802.127   18.906  7406.67  347.651  7476.68  491.565  7336.62  491.739  803.760   26.715  796.111   26.983 7.649292 37.97086 
1 1 1   13    3    4 o  916.359   21.349  9680.50  448.487  9056.24  633.907 10306.15  634.606  882.856   31.371  942.644   29.403 -59.78870 42.99606 
1 1 1   13    3    5 o  1034.51   23.970 12358.58  568.472 12438.52  803.454 12278.44  804.428  1033.47   33.959  1026.66   34.227 6.807129 48.21515 
1 1 1   13    3    6 o  564.409   13.942  3660.73  180.393  3604.86  254.684  3716.99  255.547  558.996   19.906  567.677   19.667 -8.681030 27.98264 
1 1 1   13    3    7 o  528.763   13.246  3214.14  160.432  3136.47  226.657  3292.13  227.114  521.523   18.990  534.394   18.567 -12.87109 26.55845 
1 1 1   13    3    8 o  567.045   13.999  3694.96  181.977  3552.68  257.351  3837.25  257.358  554.885   20.265  576.849   19.490 -21.96411 28.11625 
1 1 1   13    3    9 o  387.159   10.512  1721.77   93.214  1758.02  131.865  1685.56  131.785  390.818   14.745  382.633   15.053 8.184784 21.07149 
1 1 1   13    3   10 o  306.924   9.0930  1081.79   63.909  1164.02   90.223  998.990   90.539  318.138   12.395  294.594   13.442 23.54324 18.28412 
1 1 1   13    3   11 o  382.961   10.404  1684.31   91.258  1664.69  128.442  1704.32  129.682  380.347   14.759  384.858   14.726 -4.510956 20.84892 
1 1 1   13    3   12 o  352.160   9.8171  1424.01   79.177  1321.26  111.139  1529.90  112.825  338.858   14.339  364.751   13.516 -25.89294 19.70570 
1 1 1   13    3   13 o  828.438   19.388  7893.88  368.209  7640.24  519.631  8149.67  521.829  813.046   27.921  839.935   27.136 -26.88885 38.93523 
1 1 1   13    3   14 o  333.473   9.4685  1276.62   72.310  1205.81  101.407  1349.86  103.140  323.805   13.692  342.675   13.154 -18.86972 18.98660 
1 1 1   13    3   15 o  303.018   8.9151  1054.00   61.862  974.455   86.663  1136.64   88.332  291.097   13.020  314.486   12.276 -23.38867 17.89439 
1 1 1   13    3   16 o  642.447   15.443  4738.81  227.434  4696.66  320.752  4781.43  322.537  638.667   21.940  644.422   21.864 -5.755127 30.97463 
1 1 1   13    3   17 o  1053.54   34.461 12839.12  831.187 12839.12  831.187   0.0000   0.0000  1053.54   34.461  ?   ?  0.000000 34.46136 
1 1 1   13    3   18 o  439.980   11.376  2222.37  114.647  2231.18  161.214  2213.35  163.074  440.517   15.991  438.729   16.242 1.788025 22.79251 
1 1 1   13    3   19 o  665.958   22.519  5108.13  343.292  5108.13  343.292   0.0000   0.0000  665.958   22.519  ?   ?  0.000000 22.51867 
1 1 1   13    3   20 o  504.216   17.748  2924.90  204.829  2924.90  204.829   0.0000   0.0000  504.216   17.748  ?   ?  0.000000 17.74816 
1 1 1   13    3   21 o  100.745   8.7187  117.282   19.938  117.282   19.938   0.0000   0.0000  100.745   8.7187  ?   ?  0.000000 8.718705 
1 1 1   13    3   22 o  572.400   19.657  3774.01  257.557  3774.01  257.557   0.0000   0.0000  572.400   19.657  ?   ?  0.000000 19.65712 
1 1 1   13    3   23 o  505.586   12.550  2935.14  145.456  2880.58  203.772  2991.83  207.697  500.103   17.802  509.680   17.803 -9.576813 25.17702 
1 1 1   13    3   24 o  344.698   9.4697  1364.57   74.759  1320.20  103.810  1412.38  107.751  338.708   13.396  350.348   13.441 -11.63910 18.97644 
1 1 1   13    3   25 o  509.468   12.589  2982.98  147.033  2888.38  205.670  3081.86  210.280  500.325   17.961  516.867   17.773 -16.54163 25.26808 
1 1 1   13    3   26 o  370.794   9.9294  1580.30   84.327  1545.48  117.036  1617.88  121.607  366.187   13.967  374.646   14.185 -8.459076 19.90719 
1 1 1   13    3   27 o  256.645   7.9823  756.937   46.906  767.510   64.413  744.999   68.442  258.145   10.909  254.222   11.776 3.922394 16.05236 
1 1 1   13    3   28 o  288.292   12.385  958.889   81.662   0.0000   0.0000  958.889   81.662  ?   ?   288.292   12.385 0.000000 12.38513 
1 1 1   13    3   29 o  279.622   12.186  902.717   77.928   0.0000   0.0000  902.717   77.928  ?   ?   279.622   12.186 0.000000 12.18616 
1 1 1   13    3   30 o  111.526   9.4902  144.132   24.033   0.0000   0.0000  144.132   24.033  ?   ?   111.526   9.4902 0.000000 9.490243 
1 1 1   13    3   31 o  380.970   10.148  1672.97   88.550  1686.53  122.517  1658.13  128.130  381.544   14.031  378.084   14.812 3.460175 20.40241 
1 1 1   13    3   32 f  270.606   8.1557  843.130   50.536  836.065   69.050  851.279   74.161  268.930   11.225  271.216   11.957 -2.286224 16.40041 
1 1 1   13    3   33 o  538.271   13.276  3358.06  163.823  3332.23  228.608  3385.32  234.881  532.982   18.739  536.970   19.111 -3.988525 26.76580 
1 1 1   13    3   34 o  487.994   12.319  2761.22  137.707  2794.69  191.700  2725.53  197.945  488.334   17.151  481.740   17.955 6.593811 24.83019 
1 1 1   13    3   35 o  177.143   6.8368  361.569   27.712  350.610   37.340  375.006   41.345  174.029   9.3945  179.869   10.067 -5.840286 13.76969 
1 1 1   13    3   36 o  162.221   6.7594  303.376   25.082  326.274   33.774  275.217   37.453  167.913   8.8047  153.817   10.688 14.09677 13.84763 
1 1 1   13    3   37 o  230.590   7.5981  613.534   40.110  606.404   54.268  622.118   59.547  228.589   10.383  231.287   11.265 -2.698288 15.31997 
1 1 1   13    3   38 o  192.727   9.5963  431.076   42.265  431.076   42.265   0.0000   0.0000  192.727   9.5963  ?   ?  0.000000 9.596348 
1 1 1   13    3   39 o  141.829   8.8695  233.700   28.693  233.700   28.693   0.0000   0.0000  141.829   8.8695  ?   ?  0.000000 8.869479 
1 1 1   13    3   40 f  137.726   6.5727  219.272   20.692  213.942   27.814  225.879   30.965  135.536   9.0027  139.089   9.7737 -3.552856 13.28808 
1 1 1   13    3   41 o   28.328   10.039   8.1699   8.1598   0.0000   0.0000   8.1699   8.1598  ?   ?    28.328   10.039 0.000000 10.03893 
1 1 1   13    3   42 o   53.551   7.6404   33.935   9.1139   38.579   12.702   29.008   13.084   56.566   10.169   48.619   11.849 7.947037 15.61454 
1 1 1   13    3   43 o   46.243   10.926   26.297   11.398   0.0000   0.0000   26.297   11.398  ?   ?    46.243   10.926 0.000000 10.92620 
1 1 1   13    3   44 o   60.457   10.484   44.560   14.003   0.0000   0.0000   44.560   14.003  ?   ?    60.457   10.484 0.000000 10.48356 
1 1 1   13    3   45 o   71.841   6.8520   60.813   11.148   50.553   14.224   77.155   17.950   64.453   9.9463   79.863   10.025 -15.40983 14.12197 
1 1 1   13    3   46 o  171.599   7.2235  346.710   28.353  358.231   37.994  332.232   42.592  172.668   9.6367  164.817   11.342 7.850800 14.88297 
1 1 1   13    3   47 o  113.210   6.9587  151.595   17.972  150.443   24.008  153.064   27.107  111.317   9.4988  111.436   10.744 -0.1193466 14.34084 
1 1 1   13    3   48 o   98.218   7.0441  114.872   15.755  119.433   20.486  108.269   24.650   98.925   9.1365   92.233   11.938 6.691864 15.03314 
1 1 1   13    3   49 o   26.739   9.5380   7.8735   7.3769   2.6672   10.013   14.054   10.910   24.903   10.433   33.977   11.635 -9.074501 15.62744 
1 1 1   13    3   50 o   28.743   10.389   9.2510   8.7848   16.663   11.644  -0.5405   13.384   36.136   12.020   26.178   11.517 9.958124 16.64751 
1 1 1   13    3   51 o   60.396   10.000   46.886   13.362   46.886   13.362   0.0000   0.0000   60.396   10.000  ?   ?  0.000000 10.00048 
1 1 1   13    3   52 o   48.100   10.889   30.941   11.727   30.941   11.727   0.0000   0.0000   48.100   10.889  ?   ?  0.000000 10.88911 
1 1 1   13    4    0 o  1042.75   24.086 12531.61  575.763 12484.25  814.287 12578.98  814.216  1037.32   34.290  1041.30   34.155 -3.981567 48.39754 
1 1 1   13    4    1 f  908.547   21.176  9506.11  441.043  9153.42  623.672  9858.92  623.786  888.744   30.657  922.758   29.526 -34.01349 42.56355 
1 1 1   13    4    2 o  164.561   7.0854  311.155   26.667  286.252   37.738  335.992   37.688  157.582   10.507  170.847   9.6620 -13.26501 14.27388 
1 1 1   13    4    3 o  621.492   15.108  4439.80  215.255  4294.96  304.401  4584.67  304.433  609.960   21.804  630.362   21.097 -20.40167 30.33985 
1 1 1   13    4    4 o  347.659   9.8008  1388.22   78.034  1251.66  110.260  1525.25  110.452  329.676   14.626  364.131   13.254 -34.45581 19.73764 
1 1 1   13    4    5 f  693.161   16.594  5527.37  263.685  5413.06  372.631  5642.02  373.185  684.242   23.792  698.694   23.332 -14.45190 33.32315 
1 1 1   13    4    6 o  159.193   7.0373  291.239   25.619  256.923   35.946  326.662   36.521  149.231   10.576  168.448   9.4960 -19.21713 14.21351 
1 1 1   13    4    7 o  461.469   11.918  2447.18  125.979  2393.76  177.733  2501.11  178.592  455.790   17.040  465.953   16.747 -10.16318 23.89168 
1 1 1   13    4    8 o  410.111   10.942  1932.25  102.784  1814.38  145.106  2050.94  145.614  396.874   15.982  422.104   15.072 -25.23032 21.96794 
1 1 1   13    4    9 o   69.545   6.6571   55.976   10.484   42.126   14.636   70.569   15.024   59.620   11.118   77.962   8.5462 -18.34162 14.02275 
1 1 1   13    4   10 o  299.919   8.9923  1032.98   61.756  1030.78   87.354  1035.18   87.319  299.315   12.760  299.956   12.727 -0.6414490 18.02244 
1 1 1   13    4   11 o  248.412   8.1600  708.606   46.406  747.564   65.477  669.289   65.779  254.955   11.230  241.155   11.936 13.79951 16.38840 
1 1 1   13    4   12 o  417.644   11.045  2003.22  105.654  1964.36  148.760  2042.77  150.084  413.155   15.735  421.349   15.565 -8.193939 22.13254 
1 1 1   13    4   13 o  555.004   13.680  3536.81  174.058  3344.98  245.168  3731.77  247.156  538.864   19.881  569.331   18.963 -30.46729 27.47447 
1 1 1   13    4   14 o  811.820   19.076  7576.98  355.007  7631.04  500.909  7522.42  503.209  813.065   26.911  807.183   27.233 5.882141 38.28660 
1 1 1   13    4   15 o  123.541   6.6000  175.496   18.624  155.783   25.889  196.642   26.813  116.125   9.8168  130.630   9.0087 -14.50521 13.32393 
1 1 1   13    4   16 o  433.656   15.926  2162.32  158.056  2162.32  158.056   0.0000   0.0000  433.656   15.926  ?   ?  0.000000 15.92590 
1 1 1   13    4   17 o  778.241   18.285  6958.27  326.212  6821.31  460.152  7096.64  462.525  769.182   26.134  784.636   25.749 -15.45361 36.68760 
1 1 1   13    4   18 o  1067.21   24.541 13110.35  600.395 13046.89  847.938 13174.16  850.240  1061.77   34.884  1066.96   34.808 -5.193848 49.27930 
1 1 1   13    4   19 o  636.820   21.835  4670.31  318.287   0.0000   0.0000  4670.31  318.287  ?   ?   636.820   21.835 0.000000 21.83463 
1 1 1   13    4   20 f  766.680   18.057  6755.11  317.361  6833.64  447.496  6675.65  450.147  769.730   25.395  760.685   25.851 9.045105 36.23796 
1 1 1   13    4   21 o  208.578   10.232  500.320   48.775  500.320   48.775   0.0000   0.0000  208.578   10.232  ?   ?  0.000000 10.23179 
1 1 1   13    4   22 o  1098.19   35.938 14015.92  903.545 14015.92  903.545   0.0000   0.0000  1098.19   35.938  ?   ?  0.000000 35.93834 
1 1 1   13    4   23 o  638.360   21.624  4701.41  315.988  4701.41  315.988   0.0000   0.0000  638.360   21.624  ?   ?  0.000000 21.62386 
1 1 1   13    4   24 o  343.245   9.4426  1353.13   74.230  1279.93  102.980  1432.31  107.096  333.472   13.499  352.819   13.265 -19.34726 18.92530 
1 1 1   13    4   25 o  645.138   15.400  4790.10  227.758  4673.62  319.650  4910.22  324.603  635.538   21.973  651.502   21.764 -15.96393 30.92733 
1 1 1   13    4   26 o   48.153   7.8113   27.294   8.3276   27.675   10.674   26.702   13.311   48.199   9.9891   47.305   12.197 0.8937683 15.76525 
1 1 1   13    4   27 o  160.099   6.6882  294.652   24.493  278.678   32.882  314.561   36.709  155.475   9.2677  165.169   9.7381 -9.693954 13.44324 
1 1 1   13    4   28 o  280.118   8.4112  902.213   53.952  953.578   74.121  844.334   78.681  287.639   11.263  270.422   12.728 17.21646 16.99531 
1 1 1   13    4   29 o  150.375   9.9694  261.275   34.173   0.0000   0.0000  261.275   34.173  ?   ?   150.375   9.9694 0.000000 9.969440 
1 1 1   13    4   30 o  153.020   9.9997  270.680   34.886   0.0000   0.0000  270.680   34.886  ?   ?   153.020   9.9997 0.000000 9.999656 
1 1 1   13    4   31 o   80.013   9.8401   74.823   17.670   0.0000   0.0000   74.823   17.670  ?   ?    80.013   9.8401 0.000000 9.840105 
1 1 1   13    4   32 o   59.077   6.7008   40.614   8.9148   32.131   12.012   51.015   13.301   51.872   10.463   65.961   9.0333 -14.08861 13.82295 
1 1 1   13    4   33 o   90.851   6.3068   95.305   13.054   93.711   17.432   97.338   19.696   89.805   8.5712   91.397   9.5407 -1.592438 12.82539 
1 1 1   13    4   34 f  108.117   6.3171  134.834   15.589  137.718   20.781  131.121   23.575  109.015   8.3795  106.139   9.7997 2.875595 12.89378 
1 1 1   13    4   35 o  267.042   8.1499  822.577   49.833  820.831   67.831  824.625   73.454  266.029   11.147  266.379   12.060 -0.3496094 16.42262 
1 1 1   13    4   36 o  229.825   7.6056  609.231   40.016  620.446   54.239  595.835   59.277  231.347   10.252  226.386   11.459 4.961609 15.37619 
1 1 1   13    4   37 o  306.084   8.8397  1083.03   61.961  1076.80   84.787  1090.18   90.773  304.046   12.189  305.604   12.986 -1.558472 17.81065 
1 1 1   13    4   38 o  193.766   7.1827  433.408   31.850  453.252   42.783  408.737   47.703  197.650   9.4698  187.223   11.165 10.42674 14.64035 
1 1 1   13    4   39 o  120.844   8.5536  169.746   23.543  169.746   23.543   0.0000   0.0000  120.844   8.5536  ?   ?  0.000000 8.553615 
1 1 1   13    4   40 o  141.583   8.9378  233.387   28.862  233.387   28.862   0.0000   0.0000  141.583   8.9378  ?   ?  0.000000 8.937821 
1 1 1   13    4   41 o  118.114   6.4824  161.590   17.485  163.969   23.143  158.426   26.691  118.525   8.5753  116.081   10.131 2.443497 13.27331 
1 1 1   13    4   42 o  109.995   6.6102  140.541   16.591  153.982   21.948  122.620   25.343  114.697   8.4057  101.480   11.073 13.21743 13.90226 
1 1 1   13    4   43 f   42.856   8.1098   22.119   7.6758   8.4764   10.452   38.090   11.309   30.166   11.259   56.328   9.0654 -26.16229 14.45521 
1 1 1   13    4   44 o   64.997   7.4600   49.966   10.914   61.025   13.612   30.053   18.265   71.624   8.4529   48.960   14.923 22.66384 17.15115 
1 1 1   13    4   45 o   41.156   13.561   20.488   14.830   0.0000   0.0000   20.488   14.830  ?   ?    41.156   13.561 0.000000 13.56073 
1 1 1   13    4   46 o   93.938   11.524  109.080   24.298   0.0000   0.0000  109.080   24.298  ?   ?    93.938   11.524 0.000000 11.52406 
1 1 1   13    4   47 o   88.220   7.3145   92.617   14.660   89.898   19.169   96.447   22.754   85.598   9.9540   87.707   11.601 -2.109238 15.28622 
1 1 1   13    4   48 o   23.099   9.5513   2.5692   8.2348   1.9088   10.799   3.4870   12.730   25.315   10.732   27.955   11.741 -2.640081 15.90686 
1 1 1   13    4   49 o   27.190   9.6461   8.2362   7.5356   1.9515   9.8549   17.084   11.693   24.297   10.274   36.717   12.038 -12.42047 15.82673 
1 1 1   13    4   50 o   55.055   8.9524   37.909   10.911   28.889   14.043   51.649   17.332   46.157   12.817   62.177   12.592 -16.02007 17.96725 
1 1 1   13    4   51 o   43.014   9.7004   24.010   9.3365   27.166   11.497   17.897   15.999   45.066   11.182   37.467   13.941 7.598705 17.87146 
1 1 1   13    4   52 o   57.350   8.2174   41.160   10.495   43.856   13.262   36.642   17.169   57.870   10.378   50.084   14.266 7.786091 17.64158 
1 1 1   13    5    0 o  343.564   9.6948  1355.26   76.281  1299.55  108.011  1410.69  107.743  336.104   14.049  350.257   13.443 -14.15268 19.44502 
1 1 1   13    5    1 o  732.645   17.400  6172.33  292.239  6183.00  413.321  6161.65  413.256  731.687   24.677  730.412   24.716 1.274780 34.92582 
1 1 1   13    5    2 o  322.703   9.3465  1195.84   69.070  1165.36   97.615  1226.41   97.746  318.246   13.410  326.519   13.085 -8.273590 18.73613 
1 1 1   13    5    3 o  790.690   18.659  7197.05  338.210  7046.41  478.205  7347.81  478.397  780.148   26.778  796.838   26.225 -16.68988 37.48081 
1 1 1   13    5    4 o  914.066   21.328  9633.58  446.918  9597.84  632.026  9669.33  632.050  909.137   30.368  912.564   30.255 -3.426819 42.86667 
1 1 1   13    5    5 o  260.339   8.3526  778.389   49.785  712.270   70.305  844.889   70.508  248.721   12.369  271.027   11.374 -22.30508 16.80335 
1 1 1   13    5    6 o  324.662   9.4048  1210.63   69.923  1235.88   98.705  1185.20   99.069  327.718   13.165  320.885   13.498 6.832733 18.85496 
1 1 1   13    5    7 o  664.964   16.014  5085.76  244.119  5097.69  344.792  5073.76  345.682  664.222   22.677  662.633   22.790 1.588867 32.15022 
1 1 1   13    5    8 o  124.853   6.7272  179.301   19.183  167.298   26.964  191.603   27.298  120.333   9.8611  128.883   9.3017 -8.549706 13.55597 
1 1 1   13    5    9 o  713.960   17.038  5864.45  278.858  5719.27  394.042  6010.11  394.688  703.268   24.479  721.093   23.909 -17.82489 34.21761 
1 1 1   13    5   10 o  837.969   19.679  8086.17  378.039  7991.21  534.540  8181.19  534.716  830.573   28.114  840.500   27.790 -9.926636 39.53087 
1 1 1   13    5   11 o  433.872   11.391  2162.30  113.197  2151.44  160.044  2173.17  160.124  432.314   16.177  434.503   16.103 -2.189240 22.82605 
1 1 1   13    5   12 o  554.687   13.726  3533.40  174.542  3468.88  246.523  3598.26  247.159  548.706   19.630  558.902   19.319 -10.19604 27.54227 
1 1 1   13    5   13 o  130.027   6.7216  194.391   19.968  193.753   27.863  195.064   28.630  129.618   9.4418  130.039   9.6731 -0.4208832 13.51725 
1 1 1   13    5   14 o  439.112   11.398  2213.99  114.638  1989.12  161.115  2444.57  163.150  415.746   16.940  461.103   15.456 -45.35797 22.93179 
1 1 1   13    5   15 o  553.036   19.321  3519.74  244.575  3519.74  244.575   0.0000   0.0000  553.036   19.321  ?   ?  0.000000 19.32089 
1 1 1   13    5   16 f  1041.48   23.960 12483.43  572.053 12070.35  807.660 12899.28  810.357  1021.30   34.546  1056.12   33.513 -34.81696 48.13061 
1 1 1   13    5   17 o  987.670   22.829 11222.18  516.896 11181.30  729.647 11263.36  732.364  983.533   32.405  987.139   32.407 -3.606140 45.82930 
1 1 1   13    5   18 o  601.748   20.862  4168.47  287.356   0.0000   0.0000  4168.47  287.356  ?   ?   601.748   20.862 0.000000 20.86239 
1 1 1   13    5   19 o  557.853   13.707  3572.16  175.287  3545.73  246.662  3599.12  249.143  555.050   19.415  559.212   19.464 -4.162354 27.49184 
1 1 1   13    5   20 o  401.669   10.635  1852.31   97.845  1805.15  137.134  1901.22  139.648  396.185   15.127  406.617   15.007 -10.43124 21.30800 
1 1 1   13    5   21 o  587.640   14.292  3965.47  192.530  3936.52  270.782  3995.06  273.801  584.604   20.235  588.929   20.311 -4.324829 28.67046 
1 1 1   13    5   22 o  401.737   14.877  1856.67  136.775  1856.67  136.775   0.0000   0.0000  401.737   14.877  ?   ?  0.000000 14.87698 
1 1 1   13    5   23 o  327.684   12.887  1235.11   96.616  1235.11   96.616   0.0000   0.0000  327.684   12.887  ?   ?  0.000000 12.88680 
1 1 1   13    5   24 o  490.858   17.294  2777.02  194.300  2777.02  194.300   0.0000   0.0000  490.858   17.294  ?   ?  0.000000 17.29405 
1 1 1   13    5   25 o  168.678   9.2748  327.616   35.726  327.616   35.726   0.0000   0.0000  168.678   9.2748  ?   ?  0.000000 9.274760 
1 1 1   13    5   26 o   83.547   6.3751   80.546   12.118   67.195   15.644  100.574   19.160   75.946   9.1708   93.146   9.0886 -17.19989 12.91150 
1 1 1   13    5   27 o  313.857   8.9848  1132.51   64.579  1154.59   89.027  1107.98   93.819  316.492   12.294  309.890   13.237 6.602295 18.06522 
1 1 1   13    5   28 o  342.509   9.4316  1349.58   73.985  1323.95  102.076  1377.94  107.387  338.651   13.174  345.420   13.588 -6.768921 18.92541 
1 1 1   13    5   29 o  117.886   6.4569  160.021   17.383  169.672   23.163  147.577   26.302  121.216   8.3872  112.779   10.286 8.437370 13.27219 
1 1 1   13    5   30 f  307.162   8.8322  1086.06   62.128  1098.33   85.187  1072.11   90.805  308.328   12.075  304.419   13.042 3.908539 17.77395 
1 1 1   13    5   31 o  306.206   12.954  1085.61   90.728   0.0000   0.0000  1085.61   90.728  ?   ?   306.206   12.954 0.000000 12.95416 
1 1 1   13    5   32 o  123.501   9.7368  176.845   27.344   0.0000   0.0000  176.845   27.344  ?   ?   123.501   9.7368 0.000000 9.736811 
1 1 1   13    5   33 o   48.582   7.5634   27.794   8.1493   35.266   10.912   18.373   12.254   54.611   9.0319   39.839   12.239 14.77202 15.21072 
1 1 1   13    5   34 o  155.543   6.6447  278.735   23.639  285.140   31.550  270.538   35.692  157.025   8.7997  152.694   10.256 4.331421 13.51372 
1 1 1   13    5   35 o  121.952   6.4190  171.523   17.882  177.026   23.672  164.209   27.291  123.632   8.4022  118.768   10.120 4.864700 13.15335 
1 1 1   13    5   36 o  229.126   7.6928  605.670   40.350  662.490   54.583  537.202   59.917  239.126   9.9789  214.697   12.224 24.42873 15.78012 
1 1 1   13    5   37 o   63.236   6.6624   46.543   9.5133   34.306   12.469   63.585   14.716   53.504   10.541   73.667   8.8936 -20.16268 13.79172 
1 1 1   13    5   38 o  258.152   11.002  775.724   64.961  775.724   64.961   0.0000   0.0000  258.152   11.002  ?   ?  0.000000 11.00209 
1 1 1   13    5   39 o  107.948   6.4300  134.742   15.840  134.296   20.985  135.333   24.149  107.402   8.5946  107.548   9.9063 -0.1460037 13.11490 
1 1 1   13    5   41 o   93.257   8.8020  101.974   18.595  101.974   18.595   0.0000   0.0000   93.257   8.8020  ?   ?  0.000000 8.802017 
1 1 1   13    5   42 o  192.089   9.6852  433.221   42.512  433.221   42.512   0.0000   0.0000  192.089   9.6852  ?   ?  0.000000 9.685203 
1 1 1   13    5   43 o   27.875   9.4814   8.5218   7.2429   4.1278   8.8873   17.212   12.499   25.410   10.134   38.303   12.439 -12.89269 16.04462 
1 1 1   13    5   44 o  150.100   6.8169  263.047   23.395  226.805   30.421  315.516   36.603  138.071   9.6722  162.842   9.8510 -24.77075 13.80561 
1 1 1   13    5   45 o   93.888   7.3357  103.959   15.664  118.165   20.759   85.178   23.868   99.354   9.2195   82.446   13.063 16.90870 15.98913 
1 1 1   13    5   46 o  132.336   10.892  213.996   32.750   0.0000   0.0000  213.996   32.750  ?   ?   132.336   10.892 0.000000 10.89167 
1 1 1   13    5   47 o   46.626   13.825   28.555   15.835   0.0000   0.0000   28.555   15.835  ?   ?    46.626   13.825 0.000000 13.82498 
1 1 1   13    5   48 f   66.102   8.0291   53.016   11.918   56.383   15.384   47.962   18.847   67.043   10.342   59.681   14.016 7.362350 17.41850 
1 1 1   13    5   49 o   67.179   13.225   60.121   19.642   0.0000   0.0000   60.121   19.642  ?   ?    67.179   13.225 0.000000 13.22537 
1 1 1   13    5   50 o   68.751   7.7322   57.644   11.976   56.654   15.143   59.295   19.567   66.722   10.226   66.085   13.376 0.6370010 16.83650 
1 1 1   13    5   51 o   62.387   7.9862   48.167   11.160   54.396   13.856   36.664   18.830   65.390   9.5230   49.885   15.142 15.50536 17.88742 
1 1 1   13    5   52 o   26.972   9.8322   8.2411   7.8905   10.891   9.4950   2.3270   14.185   30.101   10.811   27.658   12.019 2.442844 16.16600 
1 1 1   13    6    0 o  949.666   31.389 10445.89  682.420   0.0000   0.0000 10445.89  682.420  ?   ?   949.666   31.389 0.000000 31.38912 
1 1 1   13    6    1 o  540.994   13.439  3361.09  166.667  3248.13  235.888  3473.69  235.517  530.927   19.414  549.173   18.735 -18.24634 26.97923 
1 1 1   13    6    2 o  759.141   17.963  6630.00  312.605  6593.57  442.147  6666.42  442.035  755.206   25.576  759.409   25.427 -4.202576 36.06455 
1 1 1   13    6    3 o  106.446   6.6112  130.445   16.053  112.698   22.664  148.312   22.741   98.573   10.175  113.355   8.8206 -14.78214 13.46641 
1 1 1   13    6    4 o  489.446   12.456  2753.13  139.643  2764.23  197.428  2742.01  197.541  489.789   17.612  487.802   17.694 1.986877 24.96544 
1 1 1   13    6    5 o  145.408   6.8920  243.049   22.908  244.287   32.317  241.799   32.478  145.572   9.7401  144.817   9.8415 0.7550659 13.84648 
1 1 1   13    6    6 o  114.777   6.6857  151.603   17.515  114.323   24.716  189.212   24.825   99.177   11.059  128.139   8.4991 -28.96173 13.94756 
1 1 1   13    6    7 o  241.333   8.0648  668.896   44.555  644.458   62.827  693.621   63.196  236.622   11.618  245.532   11.257 -8.910431 16.17720 
1 1 1   13    6    8 o  678.205   16.276  5290.38  253.048  5092.10  357.432  5489.63  358.296  663.724   23.528  689.372   22.703 -25.64813 32.69574 
1 1 1   13    6    9 o  708.142   16.871  5768.28  273.885  5152.60  386.769  6387.56  387.897  667.341   25.328  743.766   22.777 -76.42517 34.06277 
1 1 1   13    6   10 o  456.490   11.825  2394.03  123.644  2250.86  174.488  2538.42  175.231  442.039   17.252  469.587   16.303 -27.54800 23.73621 
1 1 1   13    6   11 o  770.519   18.250  6829.59  322.363  7407.96  455.768  6250.60  456.013  800.880   24.854  735.062   27.108 65.81860 36.77756 
1 1 1   13    6   12 o  495.067   12.578  2815.47  142.632  2767.55  201.601  2863.50  201.823  490.272   17.968  498.744   17.680 -8.472168 25.20755 
1 1 1   13    6   13 o  610.813   14.885  4284.87  208.433  4500.92  294.423  4067.80  295.115  625.131   20.573  594.093   21.705 31.03717 29.90598 
1 1 1   13    6   14 o  369.936   14.331  1573.58  121.309  1573.58  121.309   0.0000   0.0000  369.936   14.331  ?   ?  0.000000 14.33136 
1 1 1   13    6   15 o  415.586   10.975  1982.81  104.465  1853.45  146.737  2115.76  148.755  401.423   15.977  429.002   15.149 -27.57846 22.01778 
1 1 1   13    6   16 o  552.106   13.635  3498.54  172.572  3404.42  242.805  3594.62  245.323  543.908   19.505  558.950   19.174 -15.04236 27.35078 
1 1 1   13    6   17 o  454.215   16.770  2372.72  174.318   0.0000   0.0000  2372.72  174.318  ?   ?   454.215   16.770 0.000000 16.76986 
1 1 1   13    6   18 o  170.682   7.0412  334.611   27.491  298.469   37.972  374.426   39.854  160.972   10.345  180.417   9.6714 -19.44438 14.16146 
1 1 1   13    6   19 o  404.161   10.720  1875.31   99.236  1804.82  138.928  1948.76  141.798  396.149   15.327  411.690   15.050 -15.54041 21.48044 
1 1 1   13    6   20 o  256.971   8.1755  758.096   48.100  744.605   66.875  772.555   69.233  254.474   11.493  259.203   11.681 -4.728577 16.38745 
1 1 1   13    6   21 o  620.824   14.971  4427.13  213.073  4323.43  299.732  4533.07  302.956  612.472   21.380  627.207   21.100 -14.73474 30.03899 
1 1 1   13    6   22 o  245.878   7.9528  694.157   44.768  654.430   61.797  738.033   64.944  238.511   11.335  253.330   11.211 -14.81865 15.94204 
1 1 1   13    6   23 o  226.562   7.6595  589.463   39.725  589.548   54.657  589.368   57.837  226.387   10.561  226.304   11.183 0.8335876E-01 15.38139 
1 1 1   13    6   24 o  401.845   14.817  1859.59  136.259  1859.59  136.259   0.0000   0.0000  401.845   14.817  ?   ?  0.000000 14.81670 
1 1 1   13    6   25 o  232.661   10.561  623.053   56.180  623.053   56.180   0.0000   0.0000  232.661   10.561  ?   ?  0.000000 10.56080 
1 1 1   13    6   26 o  235.400   10.557  638.094   56.827  638.094   56.827   0.0000   0.0000  235.400   10.557  ?   ?  0.000000 10.55746 
1 1 1   13    6   27 o  140.401   6.5761  226.721   21.107  209.379   28.215  248.758   31.806  134.682   9.1937  146.824   9.5007 -12.14220 13.22075 
1 1 1   13    6   28 o  324.368   9.1525  1210.38   67.989  1205.11   93.490  1216.29   99.054  323.130   12.645  324.501   13.344 -1.370667 18.38383 
1 1 1   13    6   29 o  526.363   12.890  3196.60  155.544  3007.09  216.729  3397.90  223.366  508.391   18.628  540.701   18.045 -32.31027 25.93500 
1 1 1   13    6   30 o  124.392   6.2899  178.130   17.878  168.166   23.550  191.685   27.467  120.622   8.5723  128.724   9.3721 -8.101990 12.70120 
1 1 1   13    6   31 o  288.704   8.5339  959.783   56.418  966.062   76.955  952.487   82.958  289.079   11.636  286.817   12.648 2.262360 17.18641 
1 1 1   13    6   32 o   25.578   9.9124   4.7538   8.2924   0.0000   0.0000   4.7538   8.2924  ?   ?    25.578   9.9124 0.000000 9.912387 
1 1 1   13    6   33 o   81.381   10.243   77.631   18.687   0.0000   0.0000   77.631   18.687  ?   ?    81.381   10.243 0.000000 10.24287 
1 1 1   13    6   34 o   29.763   11.001   8.0132   9.9325   0.0000   0.0000   8.0132   9.9325  ?   ?    29.763   11.001 0.000000 11.00095 
1 1 1   13    6   35 o  178.283   6.9574  366.376   28.381  382.795   37.808  345.183   42.955  181.884   9.0965  172.326   10.930 9.557724 14.21987 
1 1 1   13    6   36 o  182.611   6.9914  384.516   29.214  390.080   38.997  377.399   44.100  183.512   9.3001  180.185   10.725 3.326431 14.19561 
1 1 1   13    6   37 o  274.449   11.382  876.308   71.458  876.308   71.458   0.0000   0.0000  274.449   11.382  ?   ?  0.000000 11.38235 
1 1 1   13    6   38 o  178.924   6.9186  369.543   28.325  354.211   37.625  389.596   43.031  174.638   9.4331  182.952   10.302 -8.313919 13.96799 
1 1 1   13    6   39 o  287.690   12.864  971.028   84.624   0.0000   0.0000  971.028   84.624  ?   ?   287.690   12.864 0.000000 12.86373 
1 1 1   13    6   40 o  178.268   10.703  372.116   43.538   0.0000   0.0000  372.116   43.538  ?   ?   178.268   10.703 0.000000 10.70282 
1 1 1   13    6   41 o   19.884   8.1981   1.3966   6.0431   3.5305   8.2040  -1.1347   8.9353   24.340   9.7271   22.049   9.5607 2.290829 13.63903 
1 1 1   13    6   42 o  168.330   9.2252  332.424   35.463  332.424   35.463   0.0000   0.0000  168.330   9.2252  ?   ?  0.000000 9.225236 
1 1 1   13    6   43 o   54.980   9.9220   36.681   12.046   36.681   12.046   0.0000   0.0000   54.980   9.9220  ?   ?  0.000000 9.921998 
1 1 1   13    6   44 o  114.305   7.0421  153.049   18.364  152.102   24.226  154.329   28.155  112.995   9.4384  113.074   11.001 -0.7798004E-01 14.49465 
1 1 1   13    6   45 o   67.836   7.9943   54.918   12.194   67.085   16.530   40.395   18.060   74.318   9.9524   55.916   14.095 18.40199 17.25483 
1 1 1   13    6   46 o  133.552   7.0161  210.234   21.405  215.376   27.971  202.966   33.253  133.892   9.1680  128.359   11.420 5.532867 14.64450 
1 1 1   13    6   47 o   73.376   12.659   69.194   20.524   0.0000   0.0000   69.194   20.524  ?   ?    73.376   12.659 0.000000 12.65867 
1 1 1   13    6   48 o   62.293   13.500   51.722   18.721   0.0000   0.0000   51.722   18.721  ?   ?    62.293   13.500 0.000000 13.49990 
1 1 1   13    6   49 o   30.744   10.005   11.552   8.0836   4.6283   10.911   19.974   12.035   26.926   11.050   39.172   12.146 -12.24572 16.41994 
1 1 1   13    6   50 o   84.798   12.548   95.339   23.657   0.0000   0.0000   95.339   23.657  ?   ?    84.798   12.548 0.000000 12.54761 
1 1 1   13    6   51 o   88.894   6.9519   95.673   14.054   85.776   17.827  111.923   22.844   82.175   9.6469   92.723   10.959 -10.54773 14.59983 
1 1 1   13    6   52 o   57.833   8.2635   41.894   10.645   40.913   13.078   43.819   18.321   55.670   10.635   54.739   14.407 0.9310951 17.90734 
1 1 1   13    7    0 o  216.665   10.923  540.048   54.080  540.048   54.080   0.0000   0.0000  216.665   10.923  ?   ?  0.000000 10.92315 
1 1 1   13    7    1 o  259.418   8.2980  772.716   49.285  735.433   69.878  809.621   69.522  252.823   12.092  265.345   11.456 -12.52159 16.65689 
1 1 1   13    7    2 o  286.617   8.7194  943.280   57.224  928.824   81.078  957.629   80.777  284.145   12.477  288.545   12.240 -4.400208 17.47835 
1 1 1   13    7    3 o  477.654   12.195  2621.45  133.428  2632.55  188.771  2610.37  188.621  478.091   17.252  476.061   17.312 2.029449 24.44057 
1 1 1   13    7    4 o  214.542   7.6546  528.641   37.587  471.375   53.121  586.059   53.191  202.300   11.502  225.735   10.306 -23.43564 15.44353 
1 1 1   13    7    5 o  1197.93   27.588 16609.02  757.605 16861.38  1071.35 16356.61  1071.48  1200.64   38.976  1182.14   39.594 18.50476 55.55903 
1 1 1   13    7    6 o  336.147   9.6060  1297.78   73.948  1241.85  104.538  1353.79  104.618  328.451   13.915  343.018   13.330 -14.56772 19.26949 
1 1 1   13    7    7 o  662.432   15.960  5046.24  242.359  5135.07  342.712  4957.36  342.784  666.806   22.452  655.062   22.862 11.74384 32.04266 
1 1 1   13    7    8 o  580.588   14.273  3873.52  189.967  3988.30  268.519  3758.51  268.789  588.086   19.946  570.762   20.576 17.32446 28.65736 
1 1 1   13    7    9 o  176.195   7.2091  356.656   29.057  340.998   40.803  372.767   41.389  172.058   10.393  179.948   10.073 -7.889374 14.47392 
1 1 1   13    7   10 o  410.115   10.925  1931.81  102.626  1703.58  144.633  2163.24  145.643  384.592   16.443  433.661   14.671 -49.06866 22.03637 
1 1 1   13    7   11 o  723.266   17.229  6014.41  285.661  5862.96  403.575  6166.47  404.398  712.526   24.745  730.881   24.169 -18.35553 34.58975 
1 1 1   13    7   12 o  274.358   8.6077  864.240   54.072  825.458   76.285  903.397   76.653  267.873   12.457  280.298   11.957 -12.42468 17.26651 
1 1 1   13    7   13 o  496.277   17.853  2834.37  202.783  2834.37  202.783   0.0000   0.0000  496.277   17.853  ?   ?  0.000000 17.85324 
1 1 1   13    7   14 o  691.488   16.534  5492.46  262.095  5405.71  370.168  5579.67  371.151  684.844   23.613  695.839   23.300 -10.99518 33.17347 
1 1 1   13    7   15 o  400.862   10.732  1844.76   98.537  1822.31  138.576  1867.71  140.141  398.099   15.212  403.036   15.195 -4.937744 21.50127 
1 1 1   13    7   16 o  276.788   12.299  880.824   77.848   0.0000   0.0000  880.824   77.848  ?   ?   276.788   12.299 0.000000 12.29946 
1 1 1   13    7   17 o  456.356   11.760  2391.12  122.927  2296.96  172.579  2488.11  175.140  446.872   16.877  465.159   16.450 -18.28687 23.56753 
1 1 1   13    7   18 o  294.063   8.8261  992.656   59.431  944.825   82.784  1043.53   85.373  286.654   12.629  301.299   12.387 -14.64514 17.68926 
1 1 1   13    7   19 o  490.872   12.433  2767.14  139.794  2727.38  196.034  2808.27  199.406  486.866   17.593  494.039   17.635 -7.172211 24.90989 
1 1 1   13    7   20 o  647.985   15.619  4823.22  232.017  4879.50  326.320  4765.69  329.953  650.713   21.907  642.989   22.419 7.723450 31.34493 
1 1 1   13    7   21 o  267.390   8.3302  820.875   51.000  760.846   70.622  886.300   73.728  257.177   12.012  277.644   11.609 -20.46680 16.70506 
1 1 1   13    7   22 o  435.290   11.291  2176.44  112.572  2119.71  157.413  2235.81  161.051  429.111   16.030  440.730   15.967 -11.61862 22.62509 
1 1 1   13    7   23 o  469.694   11.963  2535.18  128.706  2537.94  180.037  2532.31  184.066  469.374   16.759  468.797   17.156 0.5776672 23.98321 
1 1 1   13    7   24 f  401.772   10.629  1854.94   97.815  1840.10  136.235  1870.74  140.526  399.672   14.895  402.943   15.240 -3.271118 21.31054 
1 1 1   13    7   25 f  159.776   9.2068  294.084   33.580  294.084   33.580   0.0000   0.0000  159.776   9.2068  ?   ?  0.000000 9.206778 
1 1 1   13    7   26 o   64.522   8.6711   48.663   12.501   48.663   12.501   0.0000   0.0000   64.522   8.6711  ?   ?  0.000000 8.671125 
1 1 1   13    7   27 o  158.175   9.0547  288.420   32.696  288.420   32.696   0.0000   0.0000  158.175   9.0547  ?   ?  0.000000 9.054689 
1 1 1   13    7   28 o  462.891   16.487  2482.77  174.670  2482.77  174.670   0.0000   0.0000  462.891   16.487  ?   ?  0.000000 16.48671 
1 1 1   13    7   29 o  128.069   6.5251  188.818   19.094  217.280   25.419  151.960   28.926  137.257   8.1145  114.309   11.181 22.94793 13.81538 
1 1 1   13    7   30 o  163.690   6.7283  308.298   25.194  310.297   33.449  305.677   38.301  163.984   8.9316  162.572   10.330 1.412750 13.65615 
1 1 1   13    7   31 o   57.748   6.5522   38.801   8.5209   36.983   10.665   42.008   14.169   56.058   8.5707   59.452   10.794 -3.393429 13.78256 
1 1 1   13    7   32 o  437.246   11.288  2209.99  113.051  2202.39  156.289  2218.33  163.727  434.788   15.706  436.039   16.409 -1.251129 22.71383 
1 1 1   13    7   33 o  150.366   10.115  262.168   34.665   0.0000   0.0000  262.168   34.665  ?   ?   150.366   10.115 0.000000 10.11537 
1 1 1   13    7   34 o  218.962   11.269  556.489   56.375   0.0000   0.0000  556.489   56.375  ?   ?   218.962   11.269 0.000000 11.26901 
1 1 1   13    7   35 o  288.378   12.769  968.623   84.206   0.0000   0.0000  968.623   84.206  ?   ?   288.378   12.769 0.000000 12.76914 
1 1 1   13    7   36 o  297.330   11.927  1028.58   81.128  1028.58   81.128   0.0000   0.0000  297.330   11.927  ?   ?  0.000000 11.92659 
1 1 1   13    7   37 o  291.712   8.5930  983.833   57.402  949.386   77.838  1024.90   84.989  285.424   11.922  296.320   12.540 -10.89612 17.30281 
1 1 1   13    7   38 o  209.304   11.256  511.228   53.808   0.0000   0.0000  511.228   53.808  ?   ?   209.304   11.256 0.000000 11.25568 
1 1 1   13    7   39 o  162.346   9.0502  306.366   33.549  306.366   33.549   0.0000   0.0000  162.346   9.0502  ?   ?  0.000000 9.050159 
1 1 1   13    7   40 o  293.128   8.6347  997.744   57.960  933.238   78.429  1075.36   86.033  281.696   12.174  302.250   12.443 -20.55487 17.40784 
1 1 1   13    7   41 o  168.407   6.9675  328.812   26.841  332.481   35.407  323.856   41.155  168.641   9.1934  165.783   10.889 2.858170 14.25115 
1 1 1   13    7   42 f   22.141   8.7642   3.2087   6.5988   4.2908   7.7619   0.3877   12.533   24.399   9.5516   26.926   11.494 -2.527542 14.94440 
1 1 1   13    7   43 o   95.797   8.6319  108.471   18.753  108.471   18.753   0.0000   0.0000   95.797   8.6319  ?   ?  0.000000 8.631907 
1 1 1   13    7   44 o   25.038   10.727   0.2705   10.989   0.2705   10.989   0.0000   0.0000   25.038   10.727  ?   ?  0.000000 10.72684 
1 1 1   13    7   45 o  135.140   9.2751  218.469   28.560  218.469   28.560   0.0000   0.0000  135.140   9.2751  ?   ?  0.000000 9.275124 
1 1 1   13    7   46 o   43.176   9.6451   23.242   9.3055   22.478   11.984   24.401   14.768   42.048   11.899   43.688   13.439 -1.639881 17.94972 
1 1 1   13    7   47 o   76.893   7.4014   70.719   12.886   69.665   16.538   72.347   20.558   75.153   9.8348   75.151   12.362 0.1716614E-02 15.79706 
1 1 1   13    7   48 o   62.348   8.0264   47.314   11.206   45.758   14.253   49.834   18.135   59.975   10.762   61.156   13.314 -1.180950 17.11975 
1 1 1   13    7   49 o   57.564   13.839   45.233   18.035   0.0000   0.0000   45.233   18.035  ?   ?    57.564   13.839 0.000000 13.83853 
1 1 1   13    7   50 o   14.836   7.3078 -17.4526   8.8169   0.0000   0.0000 -17.4526   8.8169  ?   ?    14.836   7.3078 0.000000 7.307816 
1 1 1   13    7   51 o   37.294   9.8001   18.211   8.4863   25.241   10.357   3.8539   14.803   43.651   10.483   28.918   12.420 14.73268 16.25282 
1 1 1   13    7   52 o   67.936   7.6377   56.927   11.689   63.598   14.419   44.140   19.964   70.855   9.0859   54.087   15.376 16.76759 17.86011 
1 1 1   13    8    0 o  912.149   30.222  9626.45  631.083  9626.45  631.083   0.0000   0.0000  912.149   30.222  ?   ?  0.000000 30.22188 
1 1 1   13    8    1 o  985.352   32.536 11257.41  733.929 11257.41  733.929   0.0000   0.0000  985.352   32.536  ?   ?  0.000000 32.53564 
1 1 1   13    8    2 o  368.210   10.129  1556.91   85.417  1504.93  121.016  1608.52  120.581  361.640   14.627  373.949   14.091 -12.30984 20.31047 
1 1 1   13    8    3 o  581.258   14.247  3881.53  189.842  3885.90  268.695  3877.17  268.259  580.564   20.220  579.912   20.210 0.6516113 28.58779 
1 1 1   13    8    4 o  544.604   13.509  3406.94  168.654  3349.96  238.613  3463.82  238.413  539.081   19.340  548.231   18.999 -9.149963 27.11029 
1 1 1   13    8    5 o  382.821   10.401  1683.25   91.197  1638.69  128.978  1727.80  128.966  377.304   14.941  387.484   14.544 -10.18027 20.85131 
1 1 1   13    8    6 o  771.755   18.250  6854.70  322.880  6692.52  456.571  7016.96  456.672  760.494   26.228  778.900   25.610 -18.40662 36.65774 
1 1 1   13    8    7 o  651.196   15.723  4875.12  234.721  4699.73  331.910  5050.58  331.982  637.945   22.732  661.528   21.921 -23.58228 31.57970 
1 1 1   13    8    8 o  226.258   7.8700  587.916   40.758  639.245   57.625  536.531   57.657  235.757   10.690  215.865   11.695 19.89195 15.84438 
1 1 1   13    8    9 f  544.163   13.536  3401.08  168.861  3534.49  238.695  3267.42  238.917  553.888   18.826  532.410   19.609 21.47882 27.18283 
1 1 1   13    8   10 o  886.744   20.713  9053.54  421.065  8995.74  595.137  9111.46  595.814  881.400   29.496  887.105   29.338 -5.704773 41.60193 
1 1 1   13    8   11 o  988.086   22.868 11247.58  517.981 10390.49  732.016 12107.09  733.055  946.284   33.799  1022.42   31.313 -76.13892 46.07408 
1 1 1   13    8   12 o  645.210   22.147  4798.07  327.095  4798.07  327.095   0.0000   0.0000  645.210   22.147  ?   ?  0.000000 22.14713 
1 1 1   13    8   13 o  635.461   15.411  4637.60  224.501  4669.24  317.197  4605.85  317.789  636.642   21.766  632.272   21.958 4.369690 30.91774 
1 1 1   13    8   14 o  356.289   9.9746  1457.29   81.390  1413.03  114.756  1502.08  115.453  350.543   14.310  361.465   13.959 -10.92178 19.99097 
1 1 1   13    8   15 o  267.729   12.092  824.148   74.022   0.0000   0.0000  824.148   74.022  ?   ?   267.729   12.092 0.000000 12.09177 
1 1 1   13    8   16 o  229.086   7.8547  602.520   41.189  586.231   57.573  619.598   58.952  225.774   11.158  232.129   11.110 -6.354660 15.74635 
1 1 1   13    8   17 o  445.567   11.575  2279.43  118.130  2260.90  165.951  2298.46  168.193  443.379   16.355  447.044   16.440 -3.665466 23.18958 
1 1 1   13    8   18 o   61.300   6.7151   43.603   9.2822   45.544   12.714   41.387   13.583   62.351   9.1688   59.200   10.387 3.150906 13.85478 
1 1 1   13    8   19 o  688.554   16.438  5446.87  259.462  5335.26  365.206  5560.61  368.689  680.253   23.454  694.533   23.189 -14.27972 32.98200 
1 1 1   13    8   20 o  546.976   13.571  3435.18  170.167  3476.08  238.751  3392.95  242.602  549.448   18.983  542.758   19.530 6.690002 27.23557 
1 1 1   13    8   21 o  254.038   8.2318  741.022   47.876  781.815   66.238  696.398   69.279  260.762   11.106  245.983   12.325 14.77837 16.59051 
1 1 1   13    8   22 o  1089.04   25.026 13697.25  624.786 13286.55  881.295 14112.24  885.884  1067.69   36.058  1100.85   35.148 -33.16235 50.35448 
1 1 1   13    8   23 o  767.322   18.189  6780.88  319.955  6962.64  450.202  6595.39  454.803  775.405   25.361  754.352   26.340 21.05225 36.56467 
1 1 1   13    8   24 o  359.487   9.9129  1484.98   81.615  1521.98  113.299  1445.07  117.666  363.543   13.619  354.110   14.526 9.432953 19.91158 
1 1 1   13    8   25 o  498.126   12.402  2853.76  141.616  2685.15  197.661  3031.60  202.997  481.975   17.921  512.306   17.310 -30.33066 24.91525 
1 1 1   13    8   26 o   99.630   6.4020  114.370   14.545  107.303   19.111  124.099   22.422   96.261   8.7560  103.488   9.5592 -7.227158 12.96319 
1 1 1   13    8   27 o  108.244   8.3764  135.402   20.624  135.402   20.624   0.0000   0.0000  108.244   8.3764  ?   ?  0.000000 8.376430 
1 1 1   13    8   28 o  143.422   8.8565  237.361   28.977  237.361   28.977   0.0000   0.0000  143.422   8.8565  ?   ?  0.000000 8.856526 
1 1 1   13    8   29 o  481.040   17.024  2688.95  187.436  2688.95  187.436   0.0000   0.0000  481.040   17.024  ?   ?  0.000000 17.02388 
1 1 1   13    8   30 o  209.482   7.2217  504.876   34.629  446.239   46.354  578.928   52.092  196.529   10.325  223.943   10.173 -27.41307 14.49490 
1 1 1   13    8   31 o  152.842   6.5916  268.904   23.042  260.508   30.322  280.376   35.445  150.175   8.8470  155.656   9.9860 -5.481598 13.34127 
1 1 1   13    8   32 o  390.390   10.222  1759.82   91.407  1616.21  125.565  1921.74  133.322  372.632   14.728  406.541   14.328 -33.90906 20.54756 
1 1 1   13    8   33 o  212.771   7.3668  521.589   35.879  518.504   47.918  525.526   54.127  211.704   9.9010  212.878   11.130 -1.174500 14.89656 
1 1 1   13    8   34 o  210.545   7.3197  510.946   35.276  496.938   47.038  528.950   53.326  207.150   9.9342  213.505   10.932 -6.355896 14.77117 
1 1 1   13    8   36 o  124.100   10.274  179.521   28.968   0.0000   0.0000  179.521   28.968  ?   ?   124.100   10.274 0.000000 10.27449 
1 1 1   13    8   37 o  214.505   7.4442  531.232   36.551  528.079   48.706  535.297   55.301  213.253   9.9906  214.327   11.295 -1.073563 15.07961 
1 1 1   13    8   38 f  204.450   7.2851  482.885   34.090  458.793   45.240  514.538   51.856  198.600   9.9686  210.085   10.803 -11.48502 14.69996 
1 1 1   13    8   39 o   90.549   6.4791   95.014   13.360   80.405   17.165  117.465   21.280   82.769   9.2019  100.190   9.3738 -17.42115 13.13555 
1 1 1   13    8   40 o   36.962   9.0397   16.503   7.5951   21.099   9.8154   9.6452   11.990   41.714   10.321   32.432   12.068 9.282742 15.87985 
1 1 1   13    8   41 o  125.538   6.6700  182.855   19.127  172.513   24.494  199.013   30.617  121.361   8.8653  129.902   10.367 -8.541191 13.64079 
1 1 1   13    8   42 o   59.686   7.5070   42.071   10.045   29.129   12.292   68.092   17.429   48.666   11.244   75.352   10.364 -26.68615 15.29166 
1 1 1   13    8   43 o   73.493   8.0594   63.934   13.356   82.247   17.904   40.960   20.054   82.963   9.5905   56.664   15.147 26.29885 17.92792 
1 1 1   13    8   44 o   43.089   9.9187   22.944   9.5946   20.279   12.735   26.442   14.592   40.607   12.477   45.821   13.184 -5.214455 18.15211 
1 1 1   13    8   45 o   25.960   10.810   2.6644   10.653   2.6644   10.653   0.0000   0.0000   25.960   10.810  ?   ?  0.000000 10.80992 
1 1 1   13    8   46 o   20.088   9.2320  -6.2581   9.7295  -6.2581   9.7295   0.0000   0.0000   20.088   9.2320  ?   ?  0.000000 9.231992 
1 1 1   13    8   47 o   73.033   7.5879   64.064   12.519   80.442   16.040   38.542   20.024   81.344   8.7387   53.000   15.502 28.34426 17.79543 
1 1 1   13    8   48 o   49.637   8.8561   30.648   9.7077   23.597   12.354   42.031   15.696   42.399   12.109   56.457   12.462 -14.05721 17.37640 
1 1 1   13    8   49 o   60.499   7.6222   44.550   10.337   37.529   12.782   57.822   17.574   53.976   10.708   66.496   11.969 -12.52047 16.05998 
1 1 1   13    8   50 o   23.767   10.501  -1.0464   11.238   0.0000   0.0000  -1.0464   11.238  ?   ?    23.767   10.501 0.000000 10.50114 
1 1 1   13    8   51 o   73.406   13.526   75.221   21.922   0.0000   0.0000   75.221   21.922  ?   ?    73.406   13.526 0.000000 13.52565 
1 1 1   13    9    0 o  1477.70   48.345 25570.69  1635.51 25570.69  1635.51   0.0000   0.0000  1477.70   48.345  ?   ?  0.000000 48.34497 
1 1 1   13    9    1 o  726.346   24.536  6088.35  407.962  6088.35  407.962   0.0000   0.0000  726.346   24.536  ?   ?  0.000000 24.53585 
1 1 1   13    9    2 o  1198.95   27.551 16602.71  757.235 16126.88  1071.21 17077.98  1070.57  1176.17   39.786  1210.98   38.613 -34.80908 55.44276 
1 1 1   13    9    3 o  327.327   9.4079  1230.27   70.522  1152.64   99.944  1307.25   99.523  316.491   13.808  337.167   12.900 -20.67545 18.89649 
1 1 1   13    9    4 o  589.865   14.429  3997.37  195.119  3879.09  276.160  4115.28  275.722  579.986   20.804  597.513   20.158 -17.52716 28.96814 
1 1 1   13    9    5 o  220.856   7.7280  560.158   39.066  530.341   55.372  589.708   55.125  214.651   11.293  226.427   10.650 -11.77583 15.52218 
1 1 1   13    9    6 o  523.161   13.103  3145.27  157.028  2951.71  222.107  3338.70  222.035  506.045   19.181  538.412   18.014 -32.36703 26.31374 
1 1 1   13    9    7 o  537.255   13.381  3315.14  164.799  3196.84  233.094  3433.37  233.030  526.657   19.339  545.921   18.647 -19.26465 26.86520 
1 1 1   13    9    8 o  675.333   16.224  5242.62  251.178  5300.15  355.239  5185.10  355.200  677.689   22.899  670.234   23.153 7.454895 32.56383 
1 1 1   13    9    9 o  278.360   8.6536  889.690   55.154  883.329   77.987  896.055   78.012  277.115   12.307  279.115   12.222 -1.999603 17.34447 
1 1 1   13    9   10 o  1096.69   25.293 13872.03  635.892 13950.02  899.154 13793.99  899.421  1095.79   35.842  1089.55   36.059 6.240479 50.84201 
1 1 1   13    9   11 f  869.411   28.915  8739.09  575.487  8739.09  575.487   0.0000   0.0000  869.411   28.915  ?   ?  0.000000 28.91451 
1 1 1   13    9   12 o  940.854   21.855 10187.36  471.371  9756.86  666.174 10619.00  667.064  918.195   31.696  958.311   30.403 -40.11566 43.91998 
1 1 1   13    9   13 o  257.356   8.3583  760.385   49.246  726.499   69.326  794.903   69.969  251.325   12.068  262.947   11.636 -11.62173 16.76413 
1 1 1   13    9   14 o  653.447   22.447  4918.60  335.748   0.0000   0.0000  4918.60  335.748  ?   ?   653.447   22.447 0.000000 22.44652 
1 1 1   13    9   15 o  708.636   16.912  5768.17  274.732  5635.48  387.993  5901.60  389.069  699.242   24.241  715.659   23.748 -16.41742 33.93513 
1 1 1   13    9   16 o  829.147   19.452  7902.62  369.731  7859.71  522.071  7945.79  523.690  825.244   27.635  829.769   27.569 -4.525330 39.03523 
1 1 1   13    9   17 o  236.499   7.9578  642.146   43.083  599.987   60.147  686.567   61.740  228.381   11.526  244.375   11.049 -15.99409 15.96646 
1 1 1   13    9   18 o  828.792   19.474  7898.31  369.994  8090.27  521.980  7704.46  524.531  837.107   27.237  816.702   28.058 20.40521 39.10332 
1 1 1   13    9   19 o  1092.86   25.169 13767.89  630.564 13673.84  890.206 13862.59  893.305  1085.39   35.826  1092.91   35.702 -7.520142 50.57845 
1 1 1   13    9   20 o  780.421   18.439  7004.79  329.894  7086.90  464.678  6921.34  468.425  783.276   25.914  773.940   26.441 9.335571 37.02225 
1 1 1   13    9   21 o  1091.85   25.231 13763.10  631.535 13919.37  890.885 13605.24  895.383  1093.62   35.582  1080.92   36.185 12.70251 50.74913 
1 1 1   13    9   22 o  313.746   9.1424  1130.49   65.686  1078.42   90.977  1187.20   94.939  306.119   12.994  321.222   12.919 -15.10300 18.32302 
1 1 1   13    9   23 o  386.500   10.411  1716.42   92.164  1659.04  128.109  1777.97  132.692  379.513   14.753  392.900   14.758 -13.38641 20.86767 
1 1 1   13    9   24 o  434.371   11.422  2169.67  113.635  2305.57  158.243  2024.99  163.283  447.185   15.459  418.789   17.043 28.39597 23.01015 
1 1 1   13    9   25 o  111.174   6.4510  142.287   16.370  131.689   21.858  155.824   24.704  106.704   9.0203  116.099   9.3613 -9.395241 13.00003 
1 1 1   13    9   26 o  382.622   10.255  1684.36   89.870  1626.82  124.352  1747.28  130.027  375.325   14.480  388.967   14.608 -13.64188 20.56848 
1 1 1   13    9   27 o  325.622   9.2087  1219.83   68.671  1180.46   94.338  1264.21  100.155  319.750   12.896  330.854   13.232 -11.10413 18.47682 
1 1 1   13    9   28 o  138.247   8.7999  220.626   27.744  220.626   27.744   0.0000   0.0000  138.247   8.7999  ?   ?  0.000000 8.799866 
1 1 1   13    9   29 o   92.802   8.3787   99.830   17.633   99.830   17.633   0.0000   0.0000   92.802   8.3787  ?   ?  0.000000 8.378742 
1 1 1   13    9   30 o  341.768   13.081  1352.56  102.302  1352.56  102.302   0.0000   0.0000  341.768   13.081  ?   ?  0.000000 13.08142 
1 1 1   13    9   31 o  174.754   9.1206  352.689   36.412  352.689   36.412   0.0000   0.0000  174.754   9.1206  ?   ?  0.000000 9.120620 
1 1 1   13    9   32 o  316.109   8.9905  1152.52   65.085  1114.50   88.523  1197.26   96.020  309.952   12.484  321.089   13.072 -11.13614 18.07568 
1 1 1   13    9   33 o  504.334   12.577  2950.75  145.415  2853.08  201.393  3057.14  210.183  492.630   17.863  509.858   18.011 -17.22772 25.36649 
1 1 1   13    9   34 o  139.523   6.5363  224.426   20.848  228.792   27.193  218.200   32.471  140.604   8.4759  136.959   10.420 3.644638 13.43218 
1 1 1   13    9   35 o   85.418   8.4706   84.995   16.369   84.995   16.369   0.0000   0.0000   85.418   8.4706  ?   ?  0.000000 8.470617 
1 1 1   13    9   36 o  244.931   11.991  699.257   67.126   0.0000   0.0000  699.257   67.126  ?   ?   244.931   11.991 0.000000 11.99132 
1 1 1   13    9   37 o  181.464   10.889  383.858   45.090   0.0000   0.0000  383.858   45.090  ?   ?   181.464   10.889 0.000000 10.88900 
1 1 1   13    9   38 o   80.531   10.778   76.718   19.398   0.0000   0.0000   76.718   19.398  ?   ?    80.531   10.778 0.000000 10.77791 
1 1 1   13    9   39 o  256.372   8.1951  761.740   48.102  789.929   64.445  726.280   72.281  260.016   10.835  248.403   12.736 11.61368 16.72125 
1 1 1   13    9   40 o  139.567   6.7706  225.643   21.598  197.382   27.428  271.763   35.039  129.903   9.2714  152.263   10.095 -22.35999 13.70662 
1 1 1   13    9   41 o   35.282   9.2525   15.073   7.5744   19.517   8.9280   3.6584   14.308   40.050   9.8044   30.434   12.588 9.616152 15.95549 
1 1 1   13    9   42 o   69.004   7.7431   56.169   12.038   49.044   15.548   66.831   19.019   63.476   11.088   74.176   11.562 -10.69939 16.01927 
1 1 1   13    9   43 o   93.618   7.3343  102.911   15.615  115.768   20.712   85.981   23.768   98.652   9.2668   83.472   12.831 15.18008 15.82749 
1 1 1   13    9   44 o   32.829   10.400   12.821   8.7757   3.7719   12.195   22.541   12.639   28.194   11.637   42.471   12.285 -14.27659 16.92197 
1 1 1   13    9   45 o   29.807   10.088   10.139   8.1985   2.5718   11.239   18.747   11.986   26.450   11.065   38.920   12.130 -12.46970 16.41868 
1 1 1   13    9   46 o   53.050   8.5986   34.395   10.099   28.127   12.604   45.638   16.880   46.800   11.763   59.382   12.779 -12.58249 17.36886 
1 1 1   13    9   47 o   23.747   9.8919   2.4212   8.9251   2.4212   8.9251   0.0000   0.0000   23.747   9.8919  ?   ?  0.000000 9.891927 
1 1 1   13    9   48 o   35.050   11.393   15.405   10.484   15.405   10.484   0.0000   0.0000   35.050   11.393  ?   ?  0.000000 11.39301 
1 1 1   13    9   49 o   52.891   8.3578   34.644   9.7976   35.824   12.163   32.465   16.535   52.786   10.421   48.405   14.067 4.380737 17.50639 
1 1 1   13    9   50 o   20.936   8.6923   2.1267   6.8587   3.1889   8.3985  -0.0001   11.884   23.381   9.6547   24.854   10.897 -1.473284 14.55845 
1 1 1   13    9   51 f   22.793   9.0397   4.2841   7.0328  -1.1947   8.6976   14.632   11.953   20.830   9.2193   33.957   12.138 -13.12725 15.24217 
1 1 1   13   10    0 o  366.572   14.338  1545.27  120.256  1545.27  120.256   0.0000   0.0000  366.572   14.338  ?   ?  0.000000 14.33790 
1 1 1   13   10    1 o  623.978   21.488  4486.54  306.914  4486.54  306.914   0.0000   0.0000  623.978   21.488  ?   ?  0.000000 21.48801 
1 1 1   13   10    2 o  1348.34   44.152 21243.29  1362.89 21243.29  1362.89   0.0000   0.0000  1348.34   44.152  ?   ?  0.000000 44.15184 
1 1 1   13   10    3 o  949.267   22.044 10378.31  479.719 10156.46  678.761 10599.72  678.089  936.170   31.673  956.633   30.961 -20.46320 44.29177 
1 1 1   13   10    4 o  728.282   17.315  6098.13  289.074  5796.64  409.109  6398.76  408.518  708.395   25.232  744.598   23.964 -36.20313 34.79853 
1 1 1   13   10    5 o  746.529   17.697  6408.80  302.865  6228.81  428.563  6588.37  428.070  734.255   25.499  755.345   24.755 -21.08948 35.53883 
1 1 1   13   10    6 o  942.905   21.919 10241.83  473.785  9949.44  670.229 10533.87  669.836  926.337   31.608  953.497   30.684 -27.15979 44.05190 
1 1 1   13   10    7 o  933.598   21.716 10039.00  464.769  9641.56  657.368 10436.24  657.196  911.981   31.490  949.274   30.238 -37.29285 43.65769 
1 1 1   13   10    8 o  281.385   8.6690  909.090   55.854  931.604   79.119  886.723   78.859  284.622   12.154  277.647   12.421 6.974182 17.37818 
1 1 1   13   10    9 o  525.563   13.184  3173.29  158.717  3054.56  224.517  3291.90  224.403  514.987   19.050  534.739   18.333 -19.75165 26.43877 
1 1 1   13   10   10 o  535.803   13.374  3295.95  164.274  3183.08  232.286  3408.89  232.350  525.738   19.306  544.174   18.653 -18.43567 26.84504 
1 1 1   13   10   11 o  508.972   18.217  2981.49  212.212  2981.49  212.212   0.0000   0.0000  508.972   18.217  ?   ?  0.000000 18.21705 
1 1 1   13   10   12 o  500.775   12.686  2879.99  145.514  2780.89  205.515  2979.63  206.062  491.563   18.269  508.911   17.690 -17.34735 25.43007 
1 1 1   13   10   13 o  512.102   18.351  3017.59  215.085   0.0000   0.0000  3017.59  215.085  ?   ?   512.102   18.351 0.000000 18.35087 
1 1 1   13   10   14 o  588.286   14.447  3973.12  194.838  3923.12  275.182  4023.38  275.905  583.738   20.596  591.185   20.389 -7.446899 28.98085 
1 1 1   13   10   15 o  178.877   7.3371  367.524   30.023  378.808   42.192  355.950   42.731  181.436   10.185  175.824   10.651 5.611023 14.73722 
1 1 1   13   10   16 o  745.089   17.698  6379.02  302.297  6398.27  426.797  6359.64  428.230  744.884   25.029  742.601   25.191 2.283264 35.51168 
1 1 1   13   10   17 o  949.037   22.050 10365.31  479.719 10390.20  677.310 10340.25  679.545  947.768   31.216  945.435   31.397 2.333008 44.27446 
1 1 1   13   10   18 f  517.493   12.983  3076.09  153.897  2986.00  216.455  3168.18  218.851  509.287   18.571  524.654   18.224 -15.36719 26.01889 
1 1 1   13   10   19 o  647.827   15.571  4821.67  231.242  4548.29  325.630  5099.79  328.438  627.977   22.657  665.194   21.567 -37.21771 31.27997 
1 1 1   13   10   20 o  328.352   9.4773  1238.03   71.264  1294.85   99.445  1178.04  102.176  335.553   12.952  319.948   13.964 15.60519 19.04613 
1 1 1   13   10   21 o  1033.94   23.869 12339.21  565.762 12055.15  798.076 12626.17  802.156  1017.67   34.258  1041.81   33.631 -24.13574 48.00664 
1 1 1   13   10   22 o  496.772   12.605  2836.96  143.436  2868.57  200.705  2803.96  205.064  498.849   17.578  493.096   18.172 5.753357 25.28254 
1 1 1   13   10   23 o  342.944   9.7029  1351.38   76.206  1373.02  105.614  1327.88  110.066  345.305   13.367  339.475   14.174 5.830231 19.48317 
1 1 1   13   10   24 o  412.858   10.977  1960.24  103.799  1984.31  144.250  1934.39  149.477  414.761   15.197  409.371   15.959 5.390472 22.03673 
1 1 1   13   10   25 o  369.800   10.062  1572.81   85.217  1492.11  117.763  1661.51  123.469  359.553   14.316  379.462   14.219 -19.90921 20.17708 
1 1 1   13   10   26 o  225.923   7.6607  586.790   39.619  556.380   53.683  623.166   58.713  219.668   10.693  232.464   11.049 -12.79518 15.37564 
1 1 1   13   10   27 o  505.791   12.701  2951.52  147.157  2915.25  204.715  2990.31  211.684  501.086   17.850  507.364   18.229 -6.278534 25.51331 
1 1 1   13   10   28 o  289.611   8.5578  965.215   56.755  893.739   77.274  1048.93   83.628  278.104   12.150  301.329   12.131 -23.22440 17.16937 
1 1 1   13   10   29 o  419.474   10.937  2029.90  105.080  1969.44  145.101  2096.58  152.378  411.880   15.394  424.887   15.671 -13.00751 21.96747 
1 1 1   13   10   30 o  203.583   9.7811  478.611   45.515  478.611   45.515   0.0000   0.0000  203.583   9.7811  ?   ?  0.000000 9.781097 
1 1 1   13   10   31 o  185.354   9.3444  396.921   39.578  396.921   39.578   0.0000   0.0000  185.354   9.3444  ?   ?  0.000000 9.344444 
1 1 1   13   10   32 o  523.632   18.393  3221.78  220.442  3221.78  220.442   0.0000   0.0000  523.632   18.393  ?   ?  0.000000 18.39260 
1 1 1   13   10   33 o  218.422   7.4055  549.853   37.027  518.446   49.282  590.563   56.108  211.562   10.191  225.669   10.878 -14.10728 14.90592 
1 1 1   13   10   34 o   81.266   8.1463   76.888   14.972   76.888   14.972   0.0000   0.0000   81.266   8.1463  ?   ?  0.000000 8.146299 
1 1 1   13   10   35 o  116.369   6.4064  156.294   17.024  161.782   21.962  148.031   26.947  118.153   8.1585  112.565   10.566 5.587181 13.34939 
1 1 1   13   10   36 o  135.055   10.376  212.645   31.880   0.0000   0.0000  212.645   31.880  ?   ?   135.055   10.376 0.000000 10.37629 
1 1 1   13   10   37 f  130.908   6.4779  197.886   19.380  181.598   25.065  222.097   30.559  124.992   8.8037  138.094   9.7151 -13.10178 13.11068 
1 1 1   13   10   38 o  109.485   10.417  140.579   25.830   0.0000   0.0000  140.579   25.830  ?   ?   109.485   10.417 0.000000 10.41679 
1 1 1   13   10   39 o   54.115   13.863   35.890   17.272   0.0000   0.0000   35.890   17.272  ?   ?    54.115   13.863 0.000000 13.86253 
1 1 1   13   10   40 o   80.668   12.319   78.364   22.060   0.0000   0.0000   78.364   22.060  ?   ?    80.668   12.319 0.000000 12.31921 
1 1 1   13   10   41 o   58.399   8.2114   40.463   10.690   44.787   13.370   32.800   17.798   61.069   9.8880   51.437   14.483 9.631893 17.53632 
1 1 1   13   10   42 o   60.023   8.8070   43.092   11.758   45.765   15.358   39.308   18.277   61.118   11.380   55.825   14.238 5.292900 18.22758 
1 1 1   13   10   43 o  120.087   6.9615  168.760   19.082  171.044   24.599  165.309   30.239  120.081   9.0014  116.849   11.435 3.231735 14.55259 
1 1 1   13   10   44 o   92.380   7.3476  100.715   15.432  106.457   19.779   91.780   24.672   94.208   9.2787   85.633   12.974 8.575409 15.95065 
1 1 1   13   10   45 o   63.936   8.1993   49.175   11.741   51.356   14.752   45.407   19.395   64.516   10.322   58.774   14.488 5.742706 17.78915 
1 1 1   13   10   46 o   58.540   8.1259   41.542   10.611   25.829   13.458   67.359   17.252   44.617   12.605   73.614   10.522 -28.99740 16.41915 
1 1 1   13   10   47 o   29.347   11.987   5.9175   12.766   0.0000   0.0000   5.9175   12.766  ?   ?    29.347   11.987 0.000000 11.98699 
1 1 1   13   10   48 o   74.337   7.1308   66.388   12.003   66.410   14.669   66.343   20.881   73.441   8.8937   70.505   13.409 2.935944 16.09043 
1 1 1   13   10   49 o   23.252   9.5223   3.2756   8.0821   3.2756   8.0821   0.0000   0.0000   23.252   9.5223  ?   ?  0.000000 9.522263 
1 1 1   13   10   50 o   19.006   8.4528  -1.6863   7.4003  -1.6863   7.4003   0.0000   0.0000   19.006   8.4528  ?   ?  0.000000 8.452777 
1 1 1   13   10   51 o   39.314   11.118   20.842   10.465   20.842   10.465   0.0000   0.0000   39.314   11.118  ?   ?  0.000000 11.11795 
1 1 1   13   11    0 o  559.634   13.808  3595.55  177.141  3468.97  251.255  3720.65  249.782  548.857   20.002  568.547   19.192 -19.68976 27.72049 
1 1 1   13   11    1 o  905.748   30.017  9485.82  622.406  9485.82  622.406   0.0000   0.0000  905.748   30.017  ?   ?  0.000000 30.01705 
1 1 1   13   11    2 o  558.121   19.570  3587.00  250.001  3587.00  250.001   0.0000   0.0000  558.121   19.570  ?   ?  0.000000 19.56986 
1 1 1   13   11    3 o  1036.29   34.112 12454.15  809.265 12454.15  809.265   0.0000   0.0000  1036.29   34.112  ?   ?  0.000000 34.11169 
1 1 1   13   11    4 o  998.998   23.166 11497.19  530.546 10328.74  750.634 12663.59  749.976  943.286   34.772  1045.82   31.317 -102.5313 46.79589 
1 1 1   13   11    5 o  195.790   7.4005  440.248   33.157  408.858   47.114  471.049   46.670  188.440   10.954  202.372   10.092 -13.93156 14.89370 
1 1 1   13   11    6 f  886.367   20.681  9041.98  420.226  9012.88  594.573  9071.03  594.007  882.627   29.426  885.507   29.302 -2.880615 41.52738 
1 1 1   13   11    7 o  380.811   10.367  1665.13   90.422  1633.49  128.064  1696.59  127.689  376.824   14.854  384.073   14.529 -7.249512 20.77783 
1 1 1   13   11    8 o  1357.24   31.072 21301.57  966.780 20552.80  1367.41 22049.94  1367.05  1326.06   45.047  1374.48   43.440 -48.42529 62.58056 
1 1 1   13   11    9 o  678.984   16.294  5296.71  253.620  4911.61  358.820  5681.17  358.527  652.504   24.029  702.128   22.303 -49.62390 32.78424 
1 1 1   13   11   10 f  494.130   17.825  2809.80  201.584  2809.80  201.584   0.0000   0.0000  494.130   17.825  ?   ?  0.000000 17.82487 
1 1 1   13   11   11 o  460.035   11.909  2430.19  125.485  2431.64  177.464  2428.74  177.463  459.753   16.866  459.478   16.876 0.2752686 23.85983 
1 1 1   13   11   12 o  646.273   22.201  4811.50  328.428   0.0000   0.0000  4811.50  328.428  ?   ?   646.273   22.201 0.000000 22.20093 
1 1 1   13   11   13 o  413.436   11.015  1962.46  104.308  1874.81  147.247  2050.75  147.781  403.722   15.941  422.325   15.289 -18.60324 22.08813 
1 1 1   13   11   14 f  781.408   18.449  7017.26  330.491  6800.81  467.090  7234.25  467.681  767.726   26.580  791.992   25.793 -24.26538 37.03761 
1 1 1   13   11   15 o  883.294   20.631  8973.24  417.765  8558.28  590.476  9389.14  591.143  860.504   29.979  901.677   28.635 -41.17279 41.45691 
1 1 1   13   11   16 o  625.214   15.208  4489.13  217.971  4356.17  307.758  4622.96  308.761  614.872   21.868  633.528   21.290 -18.65649 30.52034 
1 1 1   13   11   17 o  913.066   21.243  9594.02  444.640  9153.01  627.838 10037.79  629.799  889.361   30.841  931.768   29.522 -42.40741 42.69310 
1 1 1   13   11   18 o  462.835   11.918  2460.33  126.348  2313.61  177.451  2611.19  179.942  448.307   17.299  476.395   16.501 -28.08798 23.90709 
1 1 1   13   11   19 o  417.445   11.025  2001.34  105.418  1845.92  147.704  2162.72  150.504  400.437   16.123  433.591   15.165 -33.15460 22.13424 
1 1 1   13   11   20 o  576.551   14.167  3819.21  187.243  3755.61  263.304  3884.27  266.325  570.690   20.158  580.414   20.046 -9.723999 28.42844 
1 1 1   13   11   21 o  389.620   10.518  1743.89   93.857  1672.37  131.124  1819.03  134.404  381.093   15.038  397.508   14.775 -16.41437 21.08204 
1 1 1   13   11   22 o  959.893   22.281 10645.92  490.301 10379.67  691.193 10915.58  695.609  943.317   32.009  967.704   31.398 -24.38733 44.83743 
1 1 1   13   11   23 o  498.188   12.610  2855.61  143.895  2817.36  201.239  2895.62  205.833  493.913   17.802  500.701   17.962 -6.788116 25.28905 
1 1 1   13   11   24 o  182.250   7.2117  381.790   30.071  364.256   40.861  402.508   44.415  177.766   10.068  186.861   10.409 -9.094940 14.48166 
1 1 1   13   11   25 o  438.745   11.478  2216.35  115.348  2240.08  160.186  2190.78  166.236  440.189   15.900  435.121   16.696 5.067688 23.05603 
1 1 1   13   11   26 o  431.111   11.312  2141.10  111.698  2149.77  154.723  2131.66  161.420  430.987   15.686  428.961   16.445 2.025757 22.72685 
1 1 1   13   11   27 o  207.130   7.4433  493.472   35.286  485.176   47.393  503.792   52.857  205.077   10.112  208.852   11.079 -3.774399 15.00026 
1 1 1   13   11   28 o  385.284   10.383  1711.07   91.628  1699.02  125.992  1724.61  133.497  382.943   14.377  385.600   15.131 -2.657135 20.87264 
1 1 1   13   11   29 o  254.589   8.1828  746.234   47.695  791.022   64.376  691.734   71.014  261.711   10.753  244.329   12.722 17.38165 16.65788 
1 1 1   13   11   30 o  361.369   9.8842  1506.31   81.806  1477.65  111.875  1539.24  119.926  356.878   13.700  364.023   14.399 -7.144562 19.87538 
1 1 1   13   11   31 f  167.456   6.7830  322.924   25.985  303.279   34.139  349.980   40.065  161.946   9.2339  173.864   10.095 -11.91785 13.68143 
1 1 1   13   11   32 o  263.912   11.055  807.021   66.737  807.021   66.737   0.0000   0.0000  263.912   11.055  ?   ?  0.000000 11.05526 
1 1 1   13   11   33 o   80.364   8.2315   75.213   14.951   75.213   14.951   0.0000   0.0000   80.364   8.2315  ?   ?  0.000000 8.231515 
1 1 1   13   11   34 f  413.880   15.132  2007.22  143.327  2007.22  143.327   0.0000   0.0000  413.880   15.132  ?   ?  0.000000 15.13165 
1 1 1   13   11   35 o  186.636   11.043  405.441   47.037   0.0000   0.0000  405.441   47.037  ?   ?   186.636   11.043 0.000000 11.04319 
1 1 1   13   11   36 o  229.578   7.6319  608.674   40.111  583.584   53.219  641.668   61.030  224.077   10.389  234.667   11.379 -10.59027 15.40756 
1 1 1   13   11   37 o  300.121   12.017  1052.76   82.513  1052.76   82.513   0.0000   0.0000  300.121   12.017  ?   ?  0.000000 12.01733 
1 1 1   13   11   38 o  129.822   6.5702  194.841   19.490  193.684   25.226  196.553   30.699  129.050   8.5756  129.566   10.424 -0.5157623 13.49782 
1 1 1   13   11   39 o   71.684   7.0826   59.963   11.487   54.574   14.129   70.472   19.730   67.899   9.3227   76.748   11.574 -8.849380 14.86136 
1 1 1   13   11   40 o  127.200   11.307  191.765   32.627   0.0000   0.0000  191.765   32.627  ?   ?   127.200   11.307 0.000000 11.30655 
1 1 1   13   11   42 o   83.630   7.3626   82.161   13.971   91.278   17.600   66.627   22.974   87.718   8.8742   72.828   14.271 14.89011 16.80528 
1 1 1   13   11   43 o  138.133   6.9789  223.391   22.028  215.921   28.207  235.067   35.267  134.772   9.1847  139.507   11.119 -4.735352 14.42221 
1 1 1   13   11   44 o   78.719   7.4765   73.463   13.330   81.379   17.137   61.337   21.212   82.191   9.2561   69.160   13.862 13.03046 16.66825 
1 1 1   13   11   45 o   35.827   9.6436   15.988   8.0943   12.630   9.9964   22.382   13.793   32.877   11.139   42.009   12.999 -9.132412 17.11906 
1 1 1   13   11   46 o   45.111   9.3580   25.424   9.3599   24.887   11.838   26.320   15.288   43.938   11.588   44.799   13.653 -0.8612404 17.90783 
1 1 1   13   11   47 o   41.835   9.7579   22.231   9.1858   21.217   11.247   24.261   15.921   40.440   11.555   42.891   14.046 -2.450554 18.18852 
1 1 1   13   11   48 o   11.293   5.4603  -6.7146   4.3036  -3.3310   4.6464 -27.1408   11.416   13.778   6.3493   15.879   7.9072 -2.101397 10.14086 
1 1 1   13   11   49 o   52.785   8.3571   34.668   9.7763   35.107   11.672   33.636   17.893   52.224   10.115   48.571   14.764 3.653568 17.89677 
1 1 1   13   11   50 o   25.603   9.9344   6.2555   8.3372   6.2555   8.3372   0.0000   0.0000   25.603   9.9344  ?   ?  0.000000 9.934412 
1 1 1   13   11   51 o   25.695   9.9569   6.4332   8.3664   6.4332   8.3664   0.0000   0.0000   25.695   9.9569  ?   ?  0.000000 9.956869 
1 1 1   13   12    0 o  320.680   9.2755  1180.55   68.117  1156.26   97.117  1204.07   95.565  317.093   13.390  323.631   12.907 -6.537872 18.59802 
1 1 1   13   12    1 o  237.867   7.9540  649.612   43.312  628.630   61.859  669.790   60.663  233.770   11.579  241.361   10.993 -7.590607 15.96582 
1 1 1   13   12    2 o  573.196   20.021  3783.38  262.680  3783.38  262.680   0.0000   0.0000  573.196   20.021  ?   ?  0.000000 20.02126 
1 1 1   13   12    3 o  435.517   16.143  2181.97  160.889  2181.97  160.889   0.0000   0.0000  435.517   16.143  ?   ?  0.000000 16.14257 
1 1 1   13   12    4 o  857.537   28.530  8498.45  560.069  8498.45  560.069   0.0000   0.0000  857.537   28.530  ?   ?  0.000000 28.52953 
1 1 1   13   12    5 o  1306.23   29.922 19712.51  895.998 19152.26  1267.55 20272.02  1266.72  1281.38   43.213  1319.01   41.946 -37.62317 60.22252 
1 1 1   13   12    6 o  564.088   13.902  3653.46  179.775  3591.03  254.624  3715.51  253.857  558.395   19.923  568.056   19.523 -9.660950 27.89393 
1 1 1   13   12    7 o  146.378   6.8778  246.240   23.015  240.552   32.742  251.795   32.357  144.464   9.9472  147.844   9.5990 -3.380463 13.82343 
1 1 1   13   12    8 o  637.869   15.423  4673.15  225.526  4542.88  319.165  4803.06  318.719  627.847   22.210  645.697   21.562 -17.84924 30.95482 
1 1 1   13   12    9 o  517.653   18.447  3084.05  218.563  3084.05  218.563   0.0000   0.0000  517.653   18.447  ?   ?  0.000000 18.44735 
1 1 1   13   12   10 o  387.403   10.520  1723.08   93.339  1676.53  132.219  1769.32  131.785  381.794   15.137  392.271   14.681 -10.47726 21.08644 
1 1 1   13   12   11 o  241.758   11.456  672.127   63.311   0.0000   0.0000  672.127   63.311  ?   ?   241.758   11.456 0.000000 11.45615 
1 1 1   13   12   12 o  398.069   10.747  1819.27   97.978  1779.56  138.598  1858.94  138.525  393.356   15.400  402.075   15.055 -8.719604 21.53631 
1 1 1   13   12   13 o  982.615   22.772 11112.67  512.952 10645.54  725.184 11580.42  725.664  959.021   33.035  1000.68   31.673 -41.65906 45.76531 
1 1 1   13   12   14 o  503.981   12.767  2917.09  147.381  2813.93  208.138  3020.83  208.719  494.456   18.394  512.402   17.796 -17.94556 25.59357 
1 1 1   13   12   15 o  326.922   9.4938  1227.02   71.076  1189.09  100.273  1265.33  100.763  321.546   13.634  331.740   13.276 -10.19437 19.03034 
1 1 1   13   12   16 o  1023.96   23.706 12078.16  556.457 11988.28  786.690 12168.15  787.208  1016.99   33.790  1024.68   33.558 -7.686890 47.62239 
1 1 1   13   12   17 o  857.539   20.098  8461.37  395.103  8272.20  558.176  8651.33  559.346  845.711   28.833  865.052   28.244 -19.34052 40.36125 
1 1 1   13   12   18 o  440.272   11.535  2226.41  116.317  2130.19  163.477  2325.08  165.538  430.166   16.609  449.498   16.091 -19.33255 23.12486 
1 1 1   13   12   19 o  500.850   12.714  2882.53  145.866  2875.87  204.860  2889.38  207.742  499.655   17.914  500.800   18.125 -1.144562 25.48376 
1 1 1   13   12   20 o  464.459   12.006  2478.96  127.730  2500.21  179.111  2456.97  182.203  465.882   16.798  461.770   17.242 4.112488 24.07218 
1 1 1   13   12   21 o  273.453   8.5608  858.902   53.599  839.366   74.424  879.953   77.257  270.042   12.053  276.490   12.219 -6.448669 17.16289 
1 1 1   13   12   22 o  108.854   6.6401  136.433   16.491  139.734   22.494  132.598   24.248  109.964   9.0018  106.993   10.002 2.970779 13.45630 
1 1 1   13   12   23 o  689.245   16.500  5478.67  260.710  5348.53  366.408  5612.11  371.033  678.457   23.594  695.102   23.317 -16.64435 33.17211 
1 1 1   13   12   24 o  421.775   11.124  2047.29  107.462  1999.73  149.620  2097.96  154.442  416.010   15.717  426.093   15.839 -10.08255 22.31337 
1 1 1   13   12   25 o  626.410   15.266  4531.19  219.218  4554.41  307.104  4507.07  313.022  625.412   21.452  621.903   21.991 3.509216 30.72079 
1 1 1   13   12   26 o  340.814   9.6346  1337.06   75.199  1329.06  103.437  1346.03  109.519  339.135   13.331  341.148   14.034 -2.012817 19.35598 
1 1 1   13   12   27 o  444.557   11.533  2279.73  117.432  2238.14  162.444  2325.26  169.959  439.141   16.164  447.467   16.597 -8.326965 23.16756 
1 1 1   13   12   28 o  361.812   10.042  1509.02   83.211  1542.49  114.034  1470.91  121.695  364.934   13.655  355.988   14.945 8.945892 20.24396 
1 1 1   13   12   29 o  173.278   7.0514  345.657   27.952  359.130   37.053  327.864   42.580  176.365   9.1963  168.204   11.105 8.161575 14.41837 
1 1 1   13   12   30 o  208.394   7.4669  500.130   35.614  514.333   47.346  481.623   54.048  210.979   9.8161  203.813   11.616 7.165573 15.20798 
1 1 1   13   12   31 o  247.489   7.8735  705.847   44.614  653.851   59.560  772.320   67.342  237.586   10.965  258.148   11.408 -20.56143 15.82288 
1 1 1   13   12   32 o   99.173   8.0065  114.034   18.048  114.034   18.048   0.0000   0.0000   99.173   8.0065  ?   ?  0.000000 8.006472 
1 1 1   13   12   33 o  356.092   9.7746  1466.67   79.716  1422.64  108.241  1518.84  117.841  349.255   13.545  360.540   14.286 -11.28510 19.68629 
1 1 1   13   12   35 o   76.905   8.2610   69.041   14.336   69.041   14.336   0.0000   0.0000   76.905   8.2610  ?   ?  0.000000 8.260987 
1 1 1   13   12   36 o  238.609   10.480  662.177   57.185  662.177   57.185   0.0000   0.0000  238.609   10.480  ?   ?  0.000000 10.47984 
1 1 1   13   12   37 o   56.816   6.9118   37.771   8.8176   45.324   10.868   23.221   15.083   62.161   7.7978   44.371   13.569 17.79088 15.64974 
1 1 1   13   12   38 o  142.264   6.6471  234.042   21.618  208.801   27.489  274.960   35.000  133.852   9.0110  153.406   10.007 -19.55374 13.46622 
1 1 1   13   12   39 o  208.064   7.3949  501.766   35.216  465.729   45.937  553.134   54.844  199.493   10.077  217.004   11.061 -17.51033 14.96321 
1 1 1   13   12   40 o   74.490   7.3111   64.964   12.324   74.696   15.291   46.922   20.819   79.647   8.5062   61.287   14.953 18.36031 17.20301 
1 1 1   13   12   41 o  129.642   6.8731  195.758   20.354  184.683   25.928  213.541   32.856  125.163   9.0985  133.900   10.795 -8.737190 14.11795 
1 1 1   13   12   42 o  100.812   11.674  123.291   26.481   0.0000   0.0000  123.291   26.481  ?   ?   100.812   11.674 0.000000 11.67396 
1 1 1   13   12   43 o   37.010   13.335   14.921   14.459   0.0000   0.0000   14.921   14.459  ?   ?    37.010   13.335 0.000000 13.33508 
1 1 1   13   12   44 o   66.114   7.7353   52.197   11.502   53.385   14.401   50.102   19.118   66.103   9.7993   62.275   13.759 3.827717 16.89152 
1 1 1   13   12   45 o   82.380   7.2172   80.687   13.492   87.113   16.838   69.160   22.552   84.913   8.7765   72.747   14.031 12.16581 16.54993 
1 1 1   13   12   46 o   17.569   7.9376  -3.1264   6.8123   6.3127   8.2622 -23.1682   12.039   26.080   9.9488   17.494   8.6021 8.586216 13.15200 
1 1 1   13   12   47 o   56.609   14.263   43.882   18.498   0.0000   0.0000   43.882   18.498  ?   ?    56.609   14.263 0.000000 14.26286 
1 1 1   13   12   48 o   55.684   7.7851   37.943   9.6667   35.758   11.428   43.438   18.122   53.120   9.7437   56.056   14.114 -2.935463 17.15038 
1 1 1   13   12   49 o   19.187   8.3761  -0.5100   6.9564  -0.5100   6.9564   0.0000   0.0000   19.187   8.3761  ?   ?  0.000000 8.376136 
1 1 1   13   12   50 o   24.817   9.6622   5.7627   7.9074   5.7627   7.9074   0.0000   0.0000   24.817   9.6622  ?   ?  0.000000 9.662228 
1 1 1   13   13    0 o  298.744   8.8898  1024.57   60.815  1022.07   87.057  1026.96   84.990  298.133   12.767  298.871   12.432 -0.7386780 17.82005 
1 1 1   13   13    1 o  1220.60   28.097 17190.63  786.209 15992.71  1112.86 18384.28  1110.88  1172.05   41.484  1258.03   38.565 -85.98572 56.64068 
1 1 1   13   13    2 o  788.573   18.620  7148.45  336.603  6685.40  476.866  7608.26  475.195  760.843   27.385  812.106   25.556 -51.26367 37.45755 
1 1 1   13   13    3 f  678.695   23.122  5309.65  359.228  5309.65  359.228   0.0000   0.0000  678.695   23.122  ?   ?  0.000000 23.12228 
1 1 1   13   13    4 o  538.251   19.015  3335.05  234.259  3335.05  234.259   0.0000   0.0000  538.251   19.015  ?   ?  0.000000 19.01495 
1 1 1   13   13    5 o  609.427   21.070  4278.15  293.918  4278.15  293.918   0.0000   0.0000  609.427   21.070  ?   ?  0.000000 21.06971 
1 1 1   13   13    6 o  807.381   18.994  7494.58  351.561  7108.47  497.649  7879.26  496.718  784.485   27.715  826.291   26.256 -41.80585 38.17758 
1 1 1   13   13    7 o  140.960   6.8488  228.377   22.065  214.065   31.367  242.398   31.045  136.227   10.116  145.066   9.3858 -8.839218 13.79975 
1 1 1   13   13    8 o  705.165   23.924  5733.08  386.186  5733.08  386.186   0.0000   0.0000  705.165   23.924  ?   ?  0.000000 23.92413 
1 1 1   13   13    9 o  628.778   15.241  4540.28  219.689  4420.92  310.922  4659.28  310.454  619.450   21.930  636.038   21.322 -16.58771 30.58659 
1 1 1   13   13   10 o  398.282   15.161  1824.25  138.174   0.0000   0.0000  1824.25  138.174  ?   ?   398.282   15.161 0.000000 15.16105 
1 1 1   13   13   11 o  879.322   20.532  8892.91  413.884  9056.47  585.685  8729.75  584.955  885.438   28.893  869.183   29.399 16.25476 41.22029 
1 1 1   13   13   12 o  802.828   18.922  7409.45  348.251  7230.80  492.842  7587.62  492.161  791.398   27.206  810.857   26.512 -19.45868 37.98757 
1 1 1   13   13   13 o  390.633   10.616  1752.01   94.974  1751.45  134.457  1752.57  134.172  390.239   15.058  390.368   15.021 -0.1285706 21.26909 
1 1 1   13   13   14 o  315.260   9.2993  1141.06   67.134  1200.91   94.830  1080.93   95.054  323.199   12.825  306.546   13.560 16.65302 18.66371 
1 1 1   13   13   15 o  490.027   12.509  2758.09  140.411  2675.21  198.216  2841.57  198.929  482.069   17.968  496.906   17.491 -14.83780 25.07497 
1 1 1   13   13   16 o  768.387   18.208  6789.15  320.734  6699.19  453.271  6879.37  453.903  761.585   26.000  771.840   25.689 -10.25500 36.55029 
1 1 1   13   13   17 o   79.923   6.9251   73.803   12.563   76.752   17.522   70.684   18.022   81.228   9.5948   77.802   10.362 3.426056 14.12207 
1 1 1   13   13   18 o  676.878   16.303  5267.62  252.969  5310.37  357.145  5224.58  358.362  678.213   23.004  672.649   23.275 5.564270 32.72491 
1 1 1   13   13   19 o  156.251   7.1173  280.606   25.427  275.637   35.432  285.881   36.510  154.647   10.049  157.496   10.167 -2.849442 14.29464 
1 1 1   13   13   20 o  455.746   11.876  2387.34  123.966  2453.09  173.790  2319.23  176.881  461.403   16.457  448.505   17.235 12.89734 23.83032 
1 1 1   13   13   21 o  790.618   18.664  7208.73  338.273  7017.67  476.418  7402.97  480.387  777.124   26.782  798.396   26.282 -21.27173 37.52417 
1 1 1   13   13   22 o  773.539   18.366  6907.91  325.676  6912.30  458.413  6903.44  462.767  770.615   25.986  769.998   26.255 0.6163330 36.94046 
1 1 1   13   13   23 o  140.150   6.8636  225.950   21.985  240.424   29.942  209.021   32.382  144.391   9.0919  134.433   10.593 9.958221 13.95986 
1 1 1   13   13   24 o  591.443   14.507  4035.14  196.689  3968.86  275.712  4103.83  280.676  584.330   20.615  594.185   20.637 -9.855469 29.16930 
1 1 1   13   13   25 o  363.954   10.030  1524.89   83.601  1444.08  115.767  1612.95  120.856  353.377   14.320  373.539   14.139 -20.16174 20.12408 
1 1 1   13   13   26 o  271.800   8.4394  850.047   52.521  806.722   71.772  899.995   77.063  264.272   11.877  279.125   12.072 -14.85379 16.93513 
1 1 1   13   13   27 o   45.650   7.0749   24.504   7.1645   26.590   9.2261   21.336   11.371   47.323   8.8292   42.316   11.447 5.006512 14.45667 
1 1 1   13   13   28 o  193.812   7.3802  432.400   32.731  473.612   43.773  380.139   49.293  202.583   9.4516  181.055   11.943 21.52835 15.23049 
1 1 1   13   13   29 o  228.587   7.6948  601.662   40.265  566.797   53.794  646.082   60.720  221.395   10.630  236.287   11.242 -14.89226 15.47191 
1 1 1   13   13   30 o   99.938   8.3048  115.791   18.855  115.791   18.855   0.0000   0.0000   99.938   8.3048  ?   ?  0.000000 8.304787 
1 1 1   13   13   31 o  402.508   14.826  1890.18  136.571  1890.18  136.571   0.0000   0.0000  402.508   14.826  ?   ?  0.000000 14.82613 
1 1 1   13   13   32 o  170.601   6.8403  335.449   26.698  312.426   34.716  368.771   41.766  164.251   9.2574  178.292   10.262 -14.04141 13.82043 
1 1 1   13   13   33 o  117.091   10.301  159.874   27.369   0.0000   0.0000  159.874   27.369  ?   ?   117.091   10.301 0.000000 10.30104 
1 1 1   13   13   34 o  187.952   9.3604  409.423   40.204  409.423   40.204   0.0000   0.0000  187.952   9.3604  ?   ?  0.000000 9.360360 
1 1 1   13   13   35 o  173.809   6.9253  348.635   27.539  331.269   35.676  374.239   43.318  168.967   9.2455  179.293   10.586 -10.32608 14.05527 
1 1 1   13   13   36 o  219.381   10.042  559.676   50.372  559.676   50.372   0.0000   0.0000  219.381   10.042  ?   ?  0.000000 10.04250 
1 1 1   13   13   37 o   67.011   8.2370   52.708   12.388   52.708   12.388   0.0000   0.0000   67.011   8.2370  ?   ?  0.000000 8.236988 
1 1 1   13   13   38 o  106.990   8.1682  133.393   19.883  133.393   19.883   0.0000   0.0000  106.990   8.1682  ?   ?  0.000000 8.168174 
1 1 1   13   13   39 o   41.137   9.9491   20.552   9.2787   23.870   12.040   15.698   14.561   44.246   11.695   38.307   13.424 5.938908 17.80406 
1 1 1   13   13   40 o   57.712   8.0924   39.508   10.413   33.282   13.364   49.126   16.611   52.082   11.501   63.443   11.857 -11.36097 16.51850 
1 1 1   13   13   41 o  150.004   9.1194  265.422   31.211  265.422   31.211   0.0000   0.0000  150.004   9.1194  ?   ?  0.000000 9.119405 
1 1 1   13   13   42 o  101.866   6.9730  121.614   16.185  122.906   20.629  119.543   26.105  101.700   8.9390   99.054   11.723 2.646027 14.74242 
1 1 1   13   13   43 o   74.757   7.4987   66.249   12.678   76.664   16.026   48.834   20.723   79.960   8.8933   61.231   14.906 18.72926 17.35713 
1 1 1   13   13   44 f   62.250   13.425   50.044   18.594   0.0000   0.0000   50.044   18.594  ?   ?    62.250   13.425 0.000000 13.42509 
1 1 1   13   13   45 o   43.466   13.367   24.466   14.612   0.0000   0.0000   24.466   14.612  ?   ?    43.466   13.367 0.000000 13.36684 
1 1 1   13   13   46 o   99.532   6.8916  117.894   15.628  114.722   19.440  123.686   26.274   97.047   8.8350   98.559   11.867 -1.511711 14.79492 
1 1 1   13   13   47 o   58.962   7.6038   42.241   10.039   35.802   12.039   56.933   18.186   53.007   10.279   65.776   12.517 -12.76956 16.19687 
1 1 1   13   13   48 o   49.731   8.2558   30.693   9.0823   27.707   10.798   37.916   16.792   46.221   10.438   52.316   13.804 -6.095348 17.30618 
1 1 1   13   13   49 o   12.213   5.9252  -8.3001   5.1790  -8.3001   5.1790   0.0000   0.0000   12.213   5.9252  ?   ?  0.000000 5.925222 
1 1 1   13   14    0 o  709.441   16.959  5783.85  275.810  5455.66  391.528  6107.15  388.597  687.561   24.881  727.799   23.321 -40.23816 34.10194 
1 1 1   13   14    1 o  448.298   11.604  2307.82  119.159  2281.76  169.767  2333.13  167.292  445.321   16.659  450.356   16.230 -5.034912 23.25829 
1 1 1   13   14    2 o  445.787   11.569  2282.00  118.133  2241.05  168.044  2322.00  166.104  441.335   16.639  449.295   16.153 -7.959778 23.19030 
1 1 1   13   14    3 o   57.189   10.441   38.699   13.184   38.699   13.184   0.0000   0.0000   57.189   10.441  ?   ?  0.000000 10.44058 
1 1 1   13   14    4 o  611.376   21.148  4305.73  295.957  4305.73  295.957   0.0000   0.0000  611.376   21.148  ?   ?  0.000000 21.14833 
1 1 1   13   14    5 f  1041.55   34.264 12571.22  817.000 12571.22  817.000   0.0000   0.0000  1041.55   34.264  ?   ?  0.000000 34.26359 
1 1 1   13   14    6 o  967.809   22.448 10781.71  498.032 10478.12  704.862 11084.38  703.786  951.385   32.365  978.832   31.405 -27.44641 45.09743 
1 1 1   13   14    7 o  407.413   15.431  1909.08  143.860  1909.08  143.860   0.0000   0.0000  407.413   15.431  ?   ?  0.000000 15.43095 
1 1 1   13   14    8 f  381.314   10.384  1669.35   90.689  1660.22  128.723  1678.34  127.788  379.948   14.807  382.034   14.618 -2.086182 20.80708 
1 1 1   13   14    9 o  499.989   17.905  2876.73  204.898   0.0000   0.0000  2876.73  204.898  ?   ?   499.989   17.905 0.000000 17.90528 
1 1 1   13   14   10 o  914.169   21.284  9615.53  446.043  9661.02  631.122  9570.12  630.477  914.097   30.159  909.752   30.273 4.344788 42.73180 
1 1 1   13   14   11 o  770.129   18.221  6817.49  321.685  6483.94  455.151  7150.39  454.713  749.408   26.535  787.292   25.227 -37.88434 36.61308 
1 1 1   13   14   12 o  458.252   11.876  2411.59  124.650  2419.13  176.628  2404.10  175.939  458.531   16.832  457.104   16.819 1.426422 23.79430 
1 1 1   13   14   13 o  238.674   8.0874  654.085   44.186  648.357   62.798  659.701   62.184  237.409   11.573  239.497   11.358 -2.088257 16.21594 
1 1 1   13   14   14 o  355.411   9.9983  1450.38   81.381  1378.32  115.170  1522.25  115.011  346.121   14.547  363.837   13.814 -17.71661 20.06122 
1 1 1   13   14   15 o  728.386   17.353  6099.42  289.759  5746.27  409.617  6453.15  409.947  705.343   25.374  747.827   23.943 -42.48358 34.88730 
1 1 1   13   14   16 o  372.825   10.312  1596.25   88.050  1454.69  124.196  1739.30  124.851  355.480   15.276  388.882   14.028 -33.40225 20.73955 
1 1 1   13   14   17 o  263.434   8.5298  796.958   51.444  774.402   72.497  819.836   73.012  259.413   12.225  266.953   11.961 -7.539459 17.10320 
1 1 1   13   14   18 o  146.619   7.1534  247.154   23.971  233.715   33.597  261.090   34.212  142.319   10.369  150.499   9.9723 -8.180130 14.38611 
1 1 1   13   14   19 o  104.840   6.8883  126.616   16.463  115.599   23.082  138.026   23.490   99.828   10.230  109.255   9.4720 -9.426819 13.94207 
1 1 1   13   14   20 o  674.210   16.311  5234.08  252.096  5497.79  355.166  4966.33  357.884  689.212   22.509  654.614   23.888 34.59790 32.82262 
1 1 1   13   14   21 f  1004.71   23.444 11701.74  539.975 11795.56  761.764 11607.00  765.529  1002.58   33.189  994.215   33.636 8.366638 47.25401 
1 1 1   13   14   22 o  230.177   7.9505  608.959   41.889  580.020   57.786  641.005   60.810  224.318   11.273  235.843   11.280 -11.52533 15.94777 
1 1 1   13   14   23 o  703.207   16.918  5715.50  272.735  5738.65  383.238  5691.74  388.220  701.368   23.870  698.277   24.289 3.090942 34.05515 
1 1 1   13   14   24 o  123.346   6.7510  175.180   19.017  194.589   25.716  151.759   28.249  129.839   8.6897  114.320   10.911 15.51865 13.94889 
1 1 1   13   14   25 o  502.957   17.964  2939.90  206.793  2939.90  206.793   0.0000   0.0000  502.957   17.964  ?   ?  0.000000 17.96404 
1 1 1   13   14   26 o  139.646   6.7679  224.508   21.602  216.511   28.977  234.511   32.409  136.861   9.2909  142.372   9.9932 -5.510880 13.64492 
1 1 1   13   14   27 o  165.840   7.0304  316.596   26.668  324.531   35.638  306.499   40.201  167.643   9.3096  162.686   10.841 4.956955 14.28975 
1 1 1   13   14   28 f  371.420   10.049  1591.37   85.484  1462.63  117.356  1736.89  124.770  354.854   14.457  386.868   14.092 -32.01410 20.18862 
1 1 1   13   14   29 o  190.439   7.1598  417.634   31.202  378.765   41.401  468.738   47.472  180.934   10.021  201.285   10.322 -20.35004 14.38615 
1 1 1   13   14   30 o  244.332   10.760  691.291   60.118  691.291   60.118   0.0000   0.0000  244.332   10.760  ?   ?  0.000000 10.75952 
1 1 1   13   14   31 o  273.327   8.4250  862.046   52.727  851.273   70.587  875.645   79.307  270.868   11.393  274.343   12.644 -3.474976 17.01989 
1 1 1   13   14   32 o  335.817   9.5430  1304.14   73.392  1312.40   99.061  1294.09  109.273  335.661   12.898  332.672   14.362 2.989258 19.30342 
1 1 1   13   14   34 o  216.264   7.6605  540.049   37.919  576.069   49.688  489.821   58.676  222.869   9.7490  204.668   12.566 18.20116 15.90456 
1 1 1   13   14   35 o  463.477   12.185  2506.58  129.355  2596.73  177.034  2403.32  189.470  468.296   16.516  448.716   18.459 19.58044 24.76918 
1 1 1   13   14   36 o  138.058   6.6291  220.230   20.919  180.650   26.134  290.814   34.900  124.517   9.2209  158.028   9.6802 -33.51119 13.36901 
1 1 1   13   14   37 f  133.554   6.6669  206.301   20.347  199.712   25.530  217.774   33.689  131.019   8.5466  136.233   10.877 -5.214890 13.83328 
1 1 1   13   14   38 o   42.752   12.043   22.089   12.305   22.089   12.305   0.0000   0.0000   42.752   12.043  ?   ?  0.000000 12.04347 
1 1 1   13   14   39 f   98.871   8.8176  114.805   19.776  114.805   19.776   0.0000   0.0000   98.871   8.8176  ?   ?  0.000000 8.817598 
1 1 1   13   14   40 o   98.739   8.8606  114.995   19.843  114.995   19.843   0.0000   0.0000   98.739   8.8606  ?   ?  0.000000 8.860583 
1 1 1   13   14   41 o   94.920   6.9860  105.488   15.095  117.644   19.154   85.564   24.521   99.798   8.4517   83.126   13.317 16.67191 15.77288 
1 1 1   13   14   42 f   82.865   7.1992   80.902   13.540   86.959   17.306   71.342   21.742   85.309   8.9838   75.500   13.033 9.808495 15.82925 
1 1 1   13   14   43 o   67.127   7.2763   53.510   11.018   48.271   13.574   63.629   18.866   62.864   9.7333   71.356   11.956 -8.491798 15.41657 
1 1 1   13   14   44 o   37.646   10.858   17.768   9.8864   17.768   9.8864   0.0000   0.0000   37.646   10.858  ?   ?  0.000000 10.85841 
1 1 1   13   14   45 o   72.459   7.4231   62.912   12.156   68.931   15.168   52.102   20.327   75.152   8.9815   62.262   14.511 12.89005 17.06553 
1 1 1   13   14   46 o   29.449   11.604   7.6275   11.521   0.0000   0.0000   7.6275   11.521  ?   ?    29.449   11.604 0.000000 11.60429 
1 1 1   13   14   47 o   40.387   13.680   21.303   15.076   0.0000   0.0000   21.303   15.076  ?   ?    40.387   13.680 0.000000 13.67985 
1 1 1   13   14   49 o   45.063   10.387   26.792   10.510   26.792   10.510   0.0000   0.0000   45.063   10.387  ?   ?  0.000000 10.38668 
1 1 1   13   15    0 o  736.638   17.428  6237.98  294.304  6347.40  417.954  6130.38  414.484  741.594   24.619  728.746   24.847 12.84821 34.97771 
1 1 1   13   15    1 o  325.387   9.3612  1215.58   69.756  1184.01   99.896  1245.61   97.448  320.833   13.613  329.142   12.940 -8.308990 18.78198 
1 1 1   13   15    2 o  1002.23   23.149 11569.69  531.865 11727.75  753.650 11412.86  750.701  1006.09   32.720  992.373   33.045 13.71899 46.50298 
1 1 1   13   15    3 f  193.537   7.3686  430.165   32.633  390.487   46.966  467.200   45.375  184.132   11.179  201.563   9.8496 -17.43123 14.89929 
1 1 1   13   15    4 o  775.459   26.064  6941.97  462.675  6941.97  462.675   0.0000   0.0000  775.459   26.064  ?   ?  0.000000 26.06370 
1 1 1   13   15    5 o  815.618   27.276  7683.47  509.285  7683.47  509.285   0.0000   0.0000  815.618   27.276  ?   ?  0.000000 27.27635 
1 1 1   13   15    6 o  1316.62   43.084 20214.08  1298.66 20214.08  1298.66   0.0000   0.0000  1316.62   43.084  ?   ?  0.000000 43.08420 
1 1 1   13   15    7 o  452.700   11.714  2353.44  121.463  2367.62  172.281  2339.42  171.273  453.638   16.594  450.924   16.597 2.713226 23.46981 
1 1 1   13   15    8 o  588.943   14.426  3983.00  194.767  3840.99  275.974  4123.91  274.913  577.397   20.884  598.427   20.068 -21.02924 28.96296 
1 1 1   13   15    9 o  801.999   26.808  7427.59  492.190   0.0000   0.0000  7427.59  492.190  ?   ?   801.999   26.808 0.000000 26.80838 
1 1 1   13   15   10 o  504.351   12.751  2921.77  147.308  2923.78  208.796  2919.78  207.858  503.989   18.101  503.651   18.032 0.3378601 25.54994 
1 1 1   13   15   11 f  456.298   11.820  2391.19  123.542  2427.76  175.074  2354.92  174.357  459.337   16.654  452.365   16.843 6.972565 23.68590 
1 1 1   13   15   12 o  697.241   16.681  5587.01  266.629  5713.30  377.410  5461.17  376.732  703.795   23.425  687.980   23.923 15.81458 33.48184 
1 1 1   13   15   13 o  731.283   17.436  6148.10  292.294  5856.06  413.717  6439.15  413.016  712.069   25.385  746.983   24.151 -34.91437 35.03786 
1 1 1   13   15   14 o  872.653   20.460  8766.55  409.295  8334.55  579.187  9197.48  578.474  848.315   29.829  891.643   28.336 -43.32733 41.14273 
1 1 1   13   15   15 o  175.691   7.3412  354.638   29.502  341.882   41.733  367.381   41.712  172.271   10.619  178.634   10.229 -6.362930 14.74414 
1 1 1   13   15   16 o  820.297   19.330  7747.46  363.490  7779.48  513.973  7715.43  514.133  819.699   27.390  816.277   27.514 3.422424 38.82360 
1 1 1   13   15   17 o  167.089   7.3042  320.848   27.911  308.740   39.423  333.016   39.520  163.660   10.564  170.030   10.186 -6.370056 14.67482 
1 1 1   13   15   18 o  408.884   11.023  1921.19  103.231  1888.53  145.732  1954.07  146.250  404.859   15.732  411.863   15.517 -7.004639 22.09714 
1 1 1   13   15   19 o  715.649   17.162  5900.20  281.558  5963.78  397.597  5836.24  398.773  717.310   24.214  709.478   24.555 7.831909 34.48561 
1 1 1   13   15   20 o  589.437   14.526  3999.56  196.279  3992.96  276.525  4006.26  278.649  587.334   20.569  588.279   20.694 -0.9440918 29.17800 
1 1 1   13   15   21 o  249.697   8.2659  716.623   47.250  682.457   65.650  753.343   68.059  243.312   11.805  255.684   11.642 -12.37126 16.57991 
1 1 1   13   15   22 o  199.084   7.5829  455.702   34.545  479.033   47.715  430.004   50.077  203.872   10.242  193.001   11.369 10.87064 15.30189 
1 1 1   13   15   23 o  319.760   9.3962  1176.42   68.803  1197.26   95.476  1153.90   99.237  322.037   12.959  316.004   13.732 6.033081 18.88105 
1 1 1   13   15   24 o  342.468   9.8282  1350.42   77.080  1427.03  106.774  1267.04  111.389  351.411   13.278  330.783   14.726 20.62845 19.82835 
1 1 1   13   15   25 o   34.741   7.6842   14.415   5.9574   13.715   7.8546   15.363   9.1408   34.082   9.6298   36.150   10.445 -2.067829 14.20689 
1 1 1   13   15   26 o  173.462   7.1378  346.333   28.323  317.358   38.189  381.753   42.223  165.675   10.103  181.754   10.174 -16.07852 14.33829 
1 1 1   13   15   27 o  146.193   6.8362  246.133   22.847  245.960   30.485  246.355   34.511  145.868   9.1627  145.811   10.393 0.5764771E-01 13.85498 
1 1 1   13   15   28 o   77.622   6.3884   69.697   11.267   69.840   14.705   69.494   17.534   77.441   8.4185   76.967   10.187 0.4749527 13.21570 
1 1 1   13   15   29 o  146.945   6.6937  248.783   22.489  228.171   29.572  277.054   34.634  140.375   9.2409  154.647   9.8198 -14.27216 13.48420 
1 1 1   13   15   30 o  132.463   8.6832  203.152   26.222  203.152   26.222   0.0000   0.0000  132.463   8.6832  ?   ?  0.000000 8.683221 
1 1 1   13   15   31 o  277.872   8.5306  891.422   54.276  891.167   72.799  891.740   81.441  277.027   11.488  276.660   12.876 0.3671265 17.25626 
1 1 1   13   15   32 o  128.673   10.511  192.989   30.735   0.0000   0.0000  192.989   30.735  ?   ?   128.673   10.511 0.000000 10.51090 
1 1 1   13   15   33 o   50.716   6.9600   30.173   7.8788   43.345   9.9750   8.3249   12.847   60.903   7.2891   32.326   12.387 28.57752 14.37279 
1 1 1   13   15   34 o  291.830   8.7803  985.443   58.674  991.675   78.197  977.414   88.757  291.686   11.718  288.823   13.442 2.863068 17.83269 
1 1 1   13   15   35 o  138.184   6.5866  220.551   20.805  201.500   26.380  251.901   33.840  131.667   8.7899  146.975   10.105 -15.30702 13.39302 
1 1 1   13   15   36 o  152.638   6.7930  269.282   23.710  263.492   30.188  278.604   38.305  150.566   8.7842  154.272   10.901 -3.706589 13.99999 
1 1 1   13   15   37 o   80.916   7.1660   76.257   13.155   84.066   16.925   64.338   20.909   84.654   8.8519   72.910   12.986 11.74447 15.71607 
1 1 1   13   15   38 o  112.519   6.7908  146.945   17.435  119.646   21.926  193.890   28.752  100.830   9.6013  128.492   9.8357 -27.66235 13.74509 
1 1 1   13   15   39 o   77.413   7.4276   70.219   13.020   74.358   16.283   62.881   21.681   79.256   9.1283   71.383   13.748 7.873253 16.50235 
1 1 1   13   15   40 o  200.674   7.5755  470.214   34.787  456.774   44.812  490.596   55.184  196.460   9.9827  202.256   11.955 -5.796722 15.57505 
1 1 1   13   15   41 o   72.183   9.4074   62.553   15.197   62.553   15.197   0.0000   0.0000   72.183   9.4074  ?   ?  0.000000 9.407373 
1 1 1   13   15   42 o   64.870   9.7111   51.148   13.998   51.148   13.998   0.0000   0.0000   64.870   9.7111  ?   ?  0.000000 9.711075 
1 1 1   13   15   43 o   78.581   8.4460   74.074   14.976   74.074   14.976   0.0000   0.0000   78.581   8.4460  ?   ?  0.000000 8.445966 
1 1 1   13   15   44 o   77.698   6.8794   71.662   12.127   59.584   14.544   99.217   21.968   69.789   9.3237   89.365   10.952 -19.57629 14.38303 
1 1 1   13   15   45 o   22.740   9.9765  -1.1476   9.9777   0.0000   0.0000  -1.1476   9.9777  ?   ?    22.740   9.9765 0.000000 9.976452 
1 1 1   13   15   46 o   29.083   8.9713   10.394   6.5759   11.295   7.8911   8.3451   11.896   30.436   9.8837   30.118   11.815 0.3180485 15.40365 
1 1 1   13   15   47 o   47.586   9.9130   28.972   10.462   28.972   10.462   0.0000   0.0000   47.586   9.9130  ?   ?  0.000000 9.913042 
1 1 1   13   16    0 o  448.388   16.297  2313.98  167.239   0.0000   0.0000  2313.98  167.239  ?   ?   448.388   16.297 0.000000 16.29699 
1 1 1   13   16    1 o  872.002   20.329  8752.44  406.372  8872.91  576.515  8633.47  572.895  875.689   28.757  863.718   28.975 11.97070 40.82314 
1 1 1   13   16    2 o  732.760   17.495  6173.18  293.879  5726.71  417.226  6612.79  414.007  704.030   25.895  757.042   23.885 -53.01257 35.22896 
1 1 1   13   16    3 o  384.111   10.433  1694.19   91.786  1606.15  131.086  1778.86  128.561  373.594   15.338  393.298   14.283 -19.70486 20.95859 
1 1 1   13   16    4 o  938.557   21.881 10143.29  470.784  9660.11  667.147 10622.54  664.439  913.039   31.923  958.005   30.292 -44.96564 44.00798 
1 1 1   13   16    5 o  507.457   18.215  2964.75  211.556  2964.75  211.556   0.0000   0.0000  507.457   18.215  ?   ?  0.000000 18.21511 
1 1 1   13   16    6 o  548.242   19.358  3461.67  242.911  3461.67  242.911   0.0000   0.0000  548.242   19.358  ?   ?  0.000000 19.35789 
1 1 1   13   16    7 o  546.622   19.300  3441.18  241.474  3441.18  241.474   0.0000   0.0000  546.622   19.300  ?   ?  0.000000 19.30042 
1 1 1   13   16    8 o  248.449   11.475  709.921   65.182   0.0000   0.0000  709.921   65.182  ?   ?   248.449   11.475 0.000000 11.47543 
1 1 1   13   16    9 o  537.688   13.397  3319.56  165.132  3271.57  234.076  3367.12  232.992  532.960   19.190  540.746   18.824 -7.785767 26.88111 
1 1 1   13   16   10 o  473.835   12.176  2578.94  132.146  2462.55  187.453  2693.92  186.316  462.459   17.714  483.831   16.824 -21.37210 24.43015 
1 1 1   13   16   11 o  1210.91   27.862 16939.27  773.434 16327.04  1094.37 17550.21  1093.23  1183.09   40.410  1227.43   38.901 -44.33923 56.09143 
1 1 1   13   16   12 o  254.174   8.3270  741.844   48.454  673.162   68.742  809.665   68.309  241.826   12.442  265.364   11.255 -23.53809 16.77679 
1 1 1   13   16   13 o   56.547   7.5867   37.331   9.5868   19.923   13.301   56.148   13.830   41.648   12.743   69.393   8.8979 -27.74549 15.54226 
1 1 1   13   16   14 o  667.499   16.125  5122.58  246.746  4828.38  349.356  5415.43  348.549  646.505   23.612  685.026   22.225 -38.52100 32.42593 
1 1 1   13   16   15 o  266.848   8.5828  817.804   52.436  836.672   74.464  799.247   73.850  269.656   12.077  263.528   12.258 6.127991 17.20749 
1 1 1   13   16   16 o  350.818   9.9576  1413.76   80.001  1415.95  113.207  1411.57  113.072  350.707   14.110  350.163   14.115 0.5434265 19.95769 
1 1 1   13   16   17 o  862.703   20.273  8584.96  400.940  8542.11  566.934  8627.83  567.096  857.301   28.888  861.653   28.750 -4.352356 40.75631 
1 1 1   13   16   18 o  763.343   18.165  6717.83  317.874  6663.77  449.383  6771.96  449.699  757.575   25.914  763.779   25.720 -6.204041 36.51107 
1 1 1   13   16   19 f  538.693   13.549  3340.94  167.185  3361.95  236.186  3319.85  236.686  539.208   19.138  535.777   19.302 3.430786 27.18108 
1 1 1   13   16   20 o  662.474   16.043  5062.02  243.642  4833.11  343.735  5293.15  345.394  644.693   23.296  675.096   22.349 -30.40289 32.28268 
1 1 1   13   16   21 o  261.381   8.4733  785.516   50.705  748.127   70.580  825.394   72.892  254.661   12.125  267.546   11.914 -12.88408 16.99872 
1 1 1   13   16   22 o  350.888   9.9641  1417.00   80.070  1452.43  111.661  1379.50  114.878  354.603   13.762  345.417   14.540 9.186096 20.02023 
1 1 1   13   16   23 o   89.716   6.7194   92.932   13.719   97.557   18.524   87.313   20.418   91.688   8.9259   86.469   10.516 5.219551 13.79354 
1 1 1   13   16   24 o   66.499   6.6633   51.290   10.021   45.013   13.499   58.997   14.957   61.780   9.8625   70.995   9.4228 -9.214619 13.64029 
1 1 1   13   16   25 o   46.180   7.0414   25.060   7.2188   18.031   9.6075   34.174   10.940   38.914   10.520   53.746   9.2102 -14.83113 13.98216 
1 1 1   13   16   26 f  279.951   8.7574  902.898   56.133  942.120   76.920  858.213   82.102  285.392   11.782  272.045   13.204 13.34717 17.69678 
1 1 1   13   16   27 o  230.658   7.9900  612.869   42.185  652.176   57.077  565.547   62.626  237.526   10.508  220.775   12.424 16.75075 16.27199 
1 1 1   13   16   28 o  172.295   7.0867  341.983   27.931  328.378   37.076  359.836   42.473  168.464   9.6406  176.213   10.563 -7.749054 14.30068 
1 1 1   13   16   29 o  166.738   9.2982  321.727   35.400  321.727   35.400   0.0000   0.0000  166.738   9.2982  ?   ?  0.000000 9.298162 
1 1 1   13   16   30 o  188.102   7.3079  407.992   31.453  430.627   41.565  377.665   48.112  192.880   9.4288  180.110   11.716 12.77013 15.03876 
1 1 1   13   16   31 o  156.116   10.748  283.624   38.230   0.0000   0.0000  283.624   38.230  ?   ?   156.116   10.748 0.000000 10.74766 
1 1 1   13   16   32 o  140.558   6.5366  227.904   21.005  210.229   27.053  254.733   33.330  134.626   8.8142  148.037   9.8777 -13.41083 13.23850 
1 1 1   13   16   33 o  232.739   7.8044  625.648   41.581  623.582   54.775  628.458   63.878  231.690   10.339  232.046   12.049 -0.3564758 15.87704 
1 1 1   13   16   34 o  186.753   9.3268  404.901   39.804  404.901   39.804   0.0000   0.0000  186.753   9.3268  ?   ?  0.000000 9.326806 
1 1 1   13   16   35 f   77.443   6.4442   69.597   11.337   72.172   14.088   64.867   19.097   78.632   7.9236   73.700   11.693 4.931816 14.12483 
1 1 1   13   16   36 o   36.546   7.6986   16.018   6.2459   16.439   7.4759   15.046   11.366   36.922   8.9308   36.426   11.864 0.4958801 14.84974 
1 1 1   13   16   37 o   55.892   8.0575   36.939   10.026   47.472   13.170   22.422   15.462   63.209   9.3725   43.674   13.800 19.53506 16.68218 
1 1 1   13   16   38 o   20.243   8.6196   0.0938   7.0181   19.634   9.4503 -23.9334   10.479   40.170   10.235   15.758   7.7999 24.41193 12.86812 
1 1 1   13   16   39 o  155.637   7.0800  281.976   25.195  293.155   32.284  264.561   40.294  157.980   8.9508  148.665   11.923 9.315582 14.90899 
1 1 1   13   16   40 o   39.611   8.7838   19.133   7.7672   13.321   10.351   26.621   11.750   34.073   11.333   46.355   11.186 -12.28243 15.92401 
1 1 1   13   16   41 o  153.139   9.0760  278.452   31.720  278.452   31.720   0.0000   0.0000  153.139   9.0760  ?   ?  0.000000 9.075965 
1 1 1   13   16   42 o   78.581   6.8511   72.844   12.218   67.672   14.860   83.640   21.469   75.029   8.8068   82.151   11.733 -7.122726 14.67035 
1 1 1   13   16   43 o   94.173   8.3858  106.280   17.915  106.280   17.915   0.0000   0.0000   94.173   8.3858  ?   ?  0.000000 8.385842 
1 1 1   13   16   44 o   29.405   9.7340   10.207   7.6382   10.207   7.6382   0.0000   0.0000   29.405   9.7340  ?   ?  0.000000 9.733963 
1 1 1   13   16   45 o   39.173   9.8417   19.535   8.8257   19.535   8.8257   0.0000   0.0000   39.173   9.8417  ?   ?  0.000000 9.841708 
1 1 1   13   16   46 o   32.364   9.9042   13.144   8.0344   13.144   8.0344   0.0000   0.0000   32.364   9.9042  ?   ?  0.000000 9.904232 
1 1 1   13   16   47 o   37.976   10.816   18.854   9.8692   18.854   9.8692   0.0000   0.0000   37.976   10.816  ?   ?  0.000000 10.81605 
1 1 1   13   17    0 o  977.431   32.176 11094.88  719.984 11094.88  719.984   0.0000   0.0000  977.431   32.176  ?   ?  0.000000 32.17584 
1 1 1   13   17    2 o   95.105   7.2136  104.329   15.610   93.039   23.920  112.704   20.601   89.227   11.998   98.686   9.2127 -9.458313 15.12697 
1 1 1   13   17    3 o  111.215   6.8336  142.380   17.338  115.443   24.927  167.627   24.133   99.679   11.097  120.562   8.7921 -20.88300 14.15755 
1 1 1   13   17    4 o  162.409   10.231  303.868   37.899  303.868   37.899   0.0000   0.0000  162.409   10.231  ?   ?  0.000000 10.23115 
1 1 1   13   17    5 o  359.088   10.003  1480.68   82.260  1376.28  117.522  1580.96  115.181  345.796   14.860  370.783   13.574 -24.98657 20.12604 
1 1 1   13   17    6 o  250.114   11.743  719.648   67.141  719.648   67.141   0.0000   0.0000  250.114   11.743  ?   ?  0.000000 11.74268 
1 1 1   13   17    8 o  174.629   10.323  351.156   41.140  351.156   41.140   0.0000   0.0000  174.629   10.323  ?   ?  0.000000 10.32271 
1 1 1   13   17    9 o  207.514   7.6249  494.561   36.211  444.323   51.585  543.364   50.843  196.412   11.507  217.365   10.232 -20.95308 15.39843 
1 1 1   13   17   10 o  428.249   11.303  2106.54  110.871  2018.09  157.426  2193.59  156.173  418.661   16.435  436.604   15.629 -17.94208 22.67926 
1 1 1   13   17   11 o  467.047   12.068  2506.07  129.102  2389.75  183.120  2621.03  182.042  455.476   17.571  477.153   16.668 -21.67725 24.21869 
1 1 1   13   17   12 o  229.583   7.9633  605.334   41.848  578.674   59.508  631.419   58.861  224.210   11.617  234.281   10.990 -10.07109 15.99199 
1 1 1   13   17   13 o  230.237   7.9978  608.826   42.149  558.777   59.810  658.203   59.407  220.278   11.888  239.209   10.862 -18.93137 16.10288 
1 1 1   13   17   14 o  402.556   10.870  1861.79  100.221  1871.66  142.172  1852.03  141.300  403.152   15.412  401.030   15.398 2.121490 21.78586 
1 1 1   13   17   15 o  788.448   18.676  7161.94  337.572  7208.66  477.915  7115.42  476.884  788.564   26.475  783.402   26.592 5.161377 37.52425 
1 1 1   13   17   16 o  988.881   23.034 11305.63  522.175 11623.43  738.779 10988.36  738.156  998.049   32.332  969.878   33.249 28.17041 46.37733 
1 1 1   13   17   17 o  603.354   14.822  4189.59  205.017  4256.31  289.907  4122.83  289.970  606.585   20.879  596.896   21.225 9.688965 29.77320 
1 1 1   13   17   18 o  125.849   7.0397  182.298   20.229  184.104   28.529  180.471   28.687  126.213   9.9404  124.937   10.102 1.276001 14.17259 
1 1 1   13   17   19 o  485.314   12.505  2712.02  139.008  2730.42  196.448  2693.58  196.728  485.863   17.667  482.533   17.815 3.330200 25.08966 
1 1 1   13   17   20 o  534.461   13.495  3293.45  165.213  3373.47  233.293  3212.93  234.001  539.413   18.895  526.233   19.431 13.17957 27.10312 
1 1 1   13   17   21 o   93.765   6.9481  101.486   14.829  115.755   20.696   86.431   21.258   99.942   9.1339   85.967   11.041 13.97493 14.32966 
1 1 1   13   17   22 o  146.210   9.8148  247.020   32.706  247.020   32.706   0.0000   0.0000  146.210   9.8148  ?   ?  0.000000 9.814814 
1 1 1   13   17   23 f  388.971   15.377  1754.41  136.843   0.0000   0.0000  1754.41  136.843  ?   ?   388.971   15.377 0.000000 15.37672 
1 1 1   13   17   24 o  243.387   12.003  685.323   66.764   0.0000   0.0000  685.323   66.764  ?   ?   243.387   12.003 0.000000 12.00298 
1 1 1   13   17   25 o  157.026   10.570  285.581   37.828   0.0000   0.0000  285.581   37.828  ?   ?   157.026   10.570 0.000000 10.57017 
1 1 1   13   17   26 o  340.183   14.247  1344.59  110.857   0.0000   0.0000  1344.59  110.857  ?   ?   340.183   14.247 0.000000 14.24668 
1 1 1   13   17   27 o   87.898   10.083   90.293   19.951   0.0000   0.0000   90.293   19.951  ?   ?    87.898   10.083 0.000000 10.08345 
1 1 1   13   17   29 o  377.221   15.369  1665.51  132.625   0.0000   0.0000  1665.51  132.625  ?   ?   377.221   15.369 0.000000 15.36880 
1 1 1   13   17   30 o  296.372   13.439  1025.32   91.068   0.0000   0.0000  1025.32   91.068  ?   ?   296.372   13.439 0.000000 13.43885 
1 1 1   13   17   31 o  114.123   6.5274  150.397   17.006  157.438   21.877  139.645   27.033  116.523   8.2430  109.206   10.946 7.316467 13.70223 
1 1 1   13   17   32 o  147.159   6.7020  249.909   22.550  245.012   28.996  257.403   35.871  145.363   8.7417  148.613   10.599 -3.250351 13.73854 
1 1 1   13   17   33 o  106.503   6.3729  131.085   15.488  130.893   19.671  131.399   25.125  106.150   8.1456  105.899   10.487 0.2511597 13.27872 
1 1 1   13   17   34 o  123.206   6.5916  175.466   18.550  171.403   23.161  182.734   30.979  121.455   8.3695  124.843   10.935 -3.388344 13.77013 
1 1 1   13   17   35 o  133.851   6.5813  207.118   20.132  178.213   25.114  259.093   33.677  123.680   8.9175  148.988   9.9165 -25.30728 13.33643 
1 1 1   13   17   36 o  198.143   7.5806  455.015   34.370  493.143   44.598  399.248   53.936  205.659   9.4850  183.664   12.892 21.99449 16.00525 
1 1 1   13   17   37 o  103.305   6.8593  124.001   16.152  140.402   20.687   98.387   25.853  109.624   8.2933   90.362   12.841 19.26193 15.28648 
1 1 1   13   17   38 o   54.744   7.5305   35.453   9.2005   31.951   11.862   40.740   14.576   51.239   10.453   57.770   11.411 -6.530689 15.47538 
1 1 1   13   17   39 o   89.355   6.9536   93.400   14.132  105.775   18.043   73.762   22.729   94.704   8.3979   77.231   13.319 17.47218 15.74540 
1 1 1   13   17   40 o  115.646   6.8175  156.388   17.994  162.236   22.870  146.885   29.153  117.131   8.5767  109.957   11.747 7.174286 14.54498 
1 1 1   13   17   41 o   66.612   7.1826   52.554   10.795   59.445   13.566   40.660   17.823   70.432   8.5791   56.207   13.909 14.22444 16.34161 
1 1 1   13   17   42 o   76.905   6.7424   69.845   11.767   75.825   14.547   58.529   20.011   79.660   8.0776   67.515   13.402 12.14518 15.64822 
1 1 1   13   17   43 o   33.880   8.5145   14.240   6.6044   14.789   8.2371   13.252   11.051   34.460   9.9027   33.743   11.703 0.7175255 15.33085 
1 1 1   13   17   44 o   39.420   7.8180   19.144   6.8155   13.855   8.3071   30.034   11.921   33.328   10.045   48.365   11.001 -15.03732 14.89674 
1 1 1   13   17   45 o   55.086   7.3111   36.777   9.0047   35.190   10.745   40.522   16.505   53.079   9.1613   54.848   13.272 -1.769001 16.12683 
1 1 1   13   17   46 o   38.336   10.477   19.037   9.4680   19.037   9.4680   0.0000   0.0000   38.336   10.477  ?   ?  0.000000 10.47687 
1 1 1   13   17   47 o   29.378   10.255   10.296   8.4925   10.296   8.4925   0.0000   0.0000   29.378   10.255  ?   ?  0.000000 10.25526 
1 1 1   13   18    0 o  415.508   15.249  1987.73  145.007  1987.73  145.007   0.0000   0.0000  415.508   15.249  ?   ?  0.000000 15.24926 
1 1 1   13   18    1 o  197.041   10.029  446.745   45.152  446.745   45.152   0.0000   0.0000  197.041   10.029  ?   ?  0.000000 10.02881 
1 1 1   13   18    2 o  416.796   15.319  1999.65  146.122  1999.65  146.122   0.0000   0.0000  416.796   15.319  ?   ?  0.000000 15.31904 
1 1 1   13   18    3 o   87.918   11.694   90.301   22.986   90.301   22.986   0.0000   0.0000   87.918   11.694  ?   ?  0.000000 11.69439 
1 1 1   13   18    4 o  1128.98   26.202 14728.41  678.130 13744.03  960.819 15705.44  957.232  1084.80   38.698  1161.15   36.004 -76.34900 52.85701 
1 1 1   13   18    5 o  366.130   10.166  1539.56   85.242  1379.45  121.932  1692.63  119.216  346.090   15.407  383.625   13.577 -37.53540 20.53582 
1 1 1   13   18    6 o  727.060   24.493  6108.35  407.649   0.0000   0.0000  6108.35  407.649  ?   ?   727.060   24.493 0.000000 24.49275 
1 1 1   13   18    7 o  406.245   15.511  1899.75  144.192  1899.75  144.192   0.0000   0.0000  406.245   15.511  ?   ?  0.000000 15.51141 
1 1 1   13   18    8 o  359.080   14.294  1483.85  117.425  1483.85  117.425   0.0000   0.0000  359.080   14.294  ?   ?  0.000000 14.29355 
1 1 1   13   18    9 o  517.116   18.530  3081.80  219.315  3081.80  219.315   0.0000   0.0000  517.116   18.530  ?   ?  0.000000 18.53035 
1 1 1   13   18   10 o  370.555   10.301  1577.20   87.419  1369.60  123.943  1782.72  123.319  344.781   15.723  393.673   13.685 -48.89240 20.84433 
1 1 1   13   18   11 o  212.627   7.8724  519.340   38.307  444.345   53.991  595.360   54.358  196.336   12.054  227.504   10.451 -31.16776 15.95320 
1 1 1   13   18   12 o  244.927   8.2213  689.026   46.096  629.671   65.549  747.098   64.836  233.817   12.272  254.842   11.125 -21.02486 16.56383 
1 1 1   13   18   13 o  707.130   16.945  5755.76  274.696  5684.75  389.003  5826.39  387.957  700.800   24.250  709.591   23.883 -8.790466 34.03654 
1 1 1   13   18   14 o  335.829   9.6908  1295.74   74.529  1292.01  105.861  1299.40  104.944  334.944   13.817  335.920   13.656 -0.9760437 19.42645 
1 1 1   13   18   15 o  259.053   8.4826  771.011   50.307  762.900   71.644  778.899   70.657  257.366   12.178  260.087   11.882 -2.720276 17.01398 
1 1 1   13   18   16 o  593.991   14.636  4061.36  199.293  4133.18  282.408  3990.11  281.280  597.622   20.645  587.097   20.933 10.52570 29.40023 
1 1 1   13   18   17 o   87.959   10.154   90.063   20.099   0.0000   0.0000   90.063   20.099  ?   ?    87.959   10.154 0.000000 10.15372 
1 1 1   13   18   18 o  238.016   8.2037  651.263   44.696  671.915   63.138  630.518   63.280  241.435   11.440  233.814   11.844 7.621033 16.46718 
1 1 1   13   18   19 o  609.209   14.998  4282.60  209.459  4301.60  295.997  4263.54  296.444  608.158   21.264  605.405   21.393 2.752930 30.16336 
1 1 1   13   18   20 o   45.991   8.1580   25.023   8.2861   1.3019   11.647   49.337   11.791   26.893   11.258   65.039   8.0823 -38.14522 13.85918 
1 1 1   13   18   21 o  307.664   9.2854  1089.57   65.415  1081.88   91.937  1097.45   93.095  305.930   13.140  308.114   13.211 -2.183319 18.63258 
1 1 1   13   18   22 o  326.819   13.763  1236.45  102.886   0.0000   0.0000  1236.45  102.886  ?   ?   326.819   13.763 0.000000 13.76328 
1 1 1   13   18   23 o  263.854   12.384  805.646   74.697   0.0000   0.0000  805.646   74.697  ?   ?   263.854   12.384 0.000000 12.38387 
1 1 1   13   18   24 o  343.039   14.262  1365.85  111.909   0.0000   0.0000  1365.85  111.909  ?   ?   343.039   14.262 0.000000 14.26169 
1 1 1   13   18   25 o  185.069   11.018  396.760   46.532   0.0000   0.0000  396.760   46.532  ?   ?   185.069   11.018 0.000000 11.01769 
1 1 1   13   18   26 o  167.890   10.825  326.860   41.439   0.0000   0.0000  326.860   41.439  ?   ?   167.890   10.825 0.000000 10.82454 
1 1 1   13   18   28 o  274.557   12.865  877.500   80.749   0.0000   0.0000  877.500   80.749  ?   ?   274.557   12.865 0.000000 12.86522 
1 1 1   13   18   29 f  267.728   12.755  835.387   78.057   0.0000   0.0000  835.387   78.057  ?   ?   267.728   12.755 0.000000 12.75478 
1 1 1   13   18   30 o  111.530   10.351  145.261   26.163   0.0000   0.0000  145.261   26.163  ?   ?   111.530   10.351 0.000000 10.35102 
1 1 1   13   18   31 o  120.737   10.477  170.230   28.712   0.0000   0.0000  170.230   28.712  ?   ?   120.737   10.477 0.000000 10.47729 
1 1 1   13   18   32 f   26.012   9.4112   6.5013   7.2108   0.0000   0.0000   6.5013   7.2108  ?   ?    26.012   9.4112 0.000000 9.411236 
1 1 1   13   18   33 o  215.883   12.059  545.550   59.443   0.0000   0.0000  545.550   59.443  ?   ?   215.883   12.059 0.000000 12.05900 
1 1 1   13   18   34 o  149.908   11.226  263.501   38.298   0.0000   0.0000  263.501   38.298  ?   ?   149.908   11.226 0.000000 11.22580 
1 1 1   13   18   35 o  232.247   8.0697  625.336   42.899  673.315   56.041  557.429   66.671  240.199   10.201  217.064   13.465 23.13545 16.89221 
1 1 1   13   18   36 o   32.105   9.3051   12.258   7.2439   12.014   9.0485   12.693   12.088   32.541   10.585   34.770   12.228 -2.229885 16.17297 
1 1 1   13   18   37 o   56.546   7.8449   37.835   9.8956   37.917   12.197   37.676   16.927   56.137   9.8361   55.153   13.499 0.9842873 16.70258 
1 1 1   13   18   38 o  124.156   6.8509  179.519   19.423  183.681   24.368  172.267   32.165  125.047   8.5522  119.746   11.873 5.300385 14.63261 
1 1 1   13   18   39 o   31.467   9.3571   11.868   7.2455   6.5751   8.9324   22.050   12.389   27.323   10.363   42.260   12.145 -14.93646 15.96515 
1 1 1   13   18   40 o   75.089   6.9837   66.430   11.884   60.708   14.705   77.204   20.178   71.028   9.2502   79.331   11.424 -8.302940 14.69951 
1 1 1   13   18   41 o  136.669   6.8493  219.377   21.391  218.109   26.730  221.637   35.672  135.305   8.6631  134.346   11.699 0.9586792 14.55745 
1 1 1   13   18   42 o   72.323   6.6585   61.893   10.916   58.761   13.461   67.909   18.654   69.733   8.6027   73.699   11.410 -3.966812 14.28933 
1 1 1   13   18   43 f   58.872   6.9048   41.454   9.1420   37.265   11.200   49.817   15.826   54.901   9.2255   62.563   11.457 -7.661827 14.70925 
1 1 1   13   18   44 o   30.432   8.3250   11.530   5.9747   12.355   7.3102   9.8693   10.369   31.501   9.4065   30.355   11.236 1.145470 14.65399 
1 1 1   13   18   45 o   80.142   8.6661   78.860   15.668   78.860   15.668   0.0000   0.0000   80.142   8.6661  ?   ?  0.000000 8.666135 
1 1 1   13   18   46 o   60.039   9.3850   45.399   12.494   45.399   12.494   0.0000   0.0000   60.039   9.3850  ?   ?  0.000000 9.384983 
1 1 1   13   19    0 o  848.354   19.804  8300.24  385.155  8300.24  385.155   0.0000   0.0000  848.354   19.804  ?   ?  0.000000 19.80430 
1 1 1   13   19    1 o  363.789   13.849  1523.49  115.281  1523.49  115.281   0.0000   0.0000  363.789   13.849  ?   ?  0.000000 13.84851 
1 1 1   13   19    2 o  249.044   11.071  713.578   63.046  713.578   63.046   0.0000   0.0000  249.044   11.071  ?   ?  0.000000 11.07060 
1 1 1   13   19    3 o  238.510   7.8686  653.326   42.964  653.326   42.964   0.0000   0.0000  238.510   7.8686  ?   ?  0.000000 7.868620 
1 1 1   13   19    4 o  669.120   15.926  5149.75  244.291  5149.75  244.291   0.0000   0.0000  669.120   15.926  ?   ?  0.000000 15.92595 
1 1 1   13   19    6 o  644.513   15.760  4777.43  232.859  4137.22  330.933  5405.25  327.715  597.938   24.193  684.368   20.913 -86.42957 31.97867 
1 1 1   13   19    7 o  403.387   10.838  1869.48  100.134  1764.92  143.039  1969.97  140.226  391.394   15.976  413.684   14.810 -22.29047 21.78439 
1 1 1   13   19    8 o  232.108   11.459  620.144   60.786  620.144   60.786   0.0000   0.0000  232.108   11.459  ?   ?  0.000000 11.45926 
1 1 1   13   19    9 o  597.070   20.863  4116.55  285.117  4116.55  285.117   0.0000   0.0000  597.070   20.863  ?   ?  0.000000 20.86251 
1 1 1   13   19   10 o  255.518   11.913  751.554   69.590  751.554   69.590   0.0000   0.0000  255.518   11.913  ?   ?  0.000000 11.91301 
1 1 1   13   19   11 o  421.118   11.273  2038.16  108.729  1692.64  154.384  2378.21  153.156  382.960   17.633  454.505   14.719 -71.54492 22.96841 
1 1 1   13   19   12 o  434.331   11.464  2168.46  114.046  2123.78  162.075  2212.27  160.506  429.172   16.504  438.110   16.008 -8.938446 22.99236 
1 1 1   13   19   13 o  528.476   13.312  3213.33  161.144  3151.85  228.597  3274.06  227.194  522.346   19.123  532.492   18.640 -10.14563 26.70464 
1 1 1   13   19   14 o  234.651   11.566  634.294   62.024  634.294   62.024   0.0000   0.0000  234.651   11.566  ?   ?  0.000000 11.56585 
1 1 1   13   19   15 o  119.552   7.0746  164.576   19.302  141.762   27.539  186.607   27.062  110.521   11.016  127.131   9.3511 -16.60971 14.44970 
1 1 1   13   19   16 o  565.724   14.086  3686.35  182.676  3732.48  258.917  3640.64  257.771  567.531   19.932  560.446   20.096 7.084656 28.30403 
1 1 1   13   19   17 o  228.176   8.0824  598.607   42.211  632.226   60.110  565.899   59.289  234.178   11.230  221.464   11.720 12.71312 16.23146 
1 1 1   13   19   18 o  535.231   13.513  3304.57  165.672  3301.24  234.452  3307.89  234.139  533.241   19.211  533.794   19.165 -0.5531006 27.13562 
1 1 1   13   19   19 o  101.415   6.9659  118.647   16.097  127.144   22.710  110.069   22.818  104.719   9.5656   97.260   10.395 7.459053 14.12651 
1 1 1   13   19   20 o  643.924   15.770  4799.80  232.785  4760.13  328.943  4839.59  329.472  637.629   22.539  643.027   22.385 -5.398254 31.76621 
1 1 1   13   19   21 o  284.763   8.9520  933.688   58.366  922.210   82.159  945.383   82.931  282.355   12.726  285.896   12.685 -3.540619 17.96803 
1 1 1   13   19   22 o  120.096   10.116  167.314   27.593   0.0000   0.0000  167.314   27.593  ?   ?   120.096   10.116 0.000000 10.11634 
1 1 1   13   19   23 o   28.694   10.283   8.0178   8.5854   0.0000   0.0000   8.0178   8.5854  ?   ?    28.694   10.283 0.000000 10.28341 
1 1 1   13   19   24 o  342.169   14.276  1360.53  111.735   0.0000   0.0000  1360.53  111.735  ?   ?   342.169   14.276 0.000000 14.27587 
1 1 1   13   19   25 o  297.582   13.247  1028.57   90.144   0.0000   0.0000  1028.57   90.144  ?   ?   297.582   13.247 0.000000 13.24712 
1 1 1   13   19   27 o  204.089   11.454  483.971   53.375   0.0000   0.0000  483.971   53.375  ?   ?   204.089   11.454 0.000000 11.45430 
1 1 1   13   19   28 o  120.364   10.467  168.913   28.594   0.0000   0.0000  168.913   28.594  ?   ?   120.364   10.467 0.000000 10.46674 
1 1 1   13   19   29 o  156.179   10.880  284.118   38.711   0.0000   0.0000  284.118   38.711  ?   ?   156.179   10.880 0.000000 10.88016 
1 1 1   13   19   30 o   85.029   10.653   85.112   20.310   0.0000   0.0000   85.112   20.310  ?   ?    85.029   10.653 0.000000 10.65260 
1 1 1   13   19   31 o  190.943   11.496  425.528   50.088   0.0000   0.0000  425.528   50.088  ?   ?   190.943   11.496 0.000000 11.49589 
1 1 1   13   19   32 o  226.778   12.253  602.003   63.464   0.0000   0.0000  602.003   63.464  ?   ?   226.778   12.253 0.000000 12.25309 
1 1 1   13   19   33 o  166.583   11.419  325.220   43.343   0.0000   0.0000  325.220   43.343  ?   ?   166.583   11.419 0.000000 11.41879 
1 1 1   13   19   34 o  251.246   12.843  743.316   73.724   0.0000   0.0000  743.316   73.724  ?   ?   251.246   12.843 0.000000 12.84257 
1 1 1   13   19   35 o   88.565   11.700   93.558   23.173   0.0000   0.0000   93.558   23.173  ?   ?    88.565   11.700 0.000000 11.69972 
1 1 1   13   19   36 o   51.010   12.931   32.038   15.139   0.0000   0.0000   32.038   15.139  ?   ?    51.010   12.931 0.000000 12.93124 
1 1 1   13   19   37 o   59.601   12.796   43.908   16.961   0.0000   0.0000   43.908   16.961  ?   ?    59.601   12.796 0.000000 12.79605 
1 1 1   13   19   38 o   55.146   12.558   37.925   15.520   0.0000   0.0000   37.925   15.520  ?   ?    55.146   12.558 0.000000 12.55838 
1 1 1   13   19   39 o   46.710   12.763   27.417   14.052   0.0000   0.0000   27.417   14.052  ?   ?    46.710   12.763 0.000000 12.76265 
1 1 1   13   19   40 o   51.771   7.5797   32.116   8.7293   36.319   10.720   23.844   15.039   54.721   8.8472   43.641   13.585 11.07982 16.21182 
1 1 1   13   19   41 o  104.071   6.6615  127.484   15.809  129.491   19.460  123.590   27.114  104.189   8.2136   99.542   12.132 4.647316 14.65098 
1 1 1   13   19   42 o   71.504   12.811   65.812   20.228   0.0000   0.0000   65.812   20.228  ?   ?    71.504   12.811 0.000000 12.81110 
1 1 1   13   19   43 o   72.678   6.7458   62.958   11.111   56.573   13.346   77.374   20.055   67.975   8.7687   77.974   11.570 -9.998924 14.51717 
1 1 1   13   19   44 o   84.931   8.5366   88.173   16.396   88.173   16.396   0.0000   0.0000   84.931   8.5366  ?   ?  0.000000 8.536643 
1 1 1   13   19   45 o   28.766   9.9573   9.6990   7.9978   9.6990   7.9978   0.0000   0.0000   28.766   9.9573  ?   ?  0.000000 9.957308 
1 1 1   13   20    0 o  593.125   14.208  4047.71  193.184  4047.71  193.184   0.0000   0.0000  593.125   14.208  ?   ?  0.000000 14.20779 
1 1 1   13   20    1 o  401.351   10.465  1851.22   96.208  1851.22   96.208   0.0000   0.0000  401.351   10.465  ?   ?  0.000000 10.46545 
1 1 1   13   20    2 o  425.847   15.515  2089.91  151.210  2089.91  151.210   0.0000   0.0000  425.847   15.515  ?   ?  0.000000 15.51507 
1 1 1   13   20    3 o  121.823   8.9174  171.241   24.731  171.241   24.731   0.0000   0.0000  121.823   8.9174  ?   ?  0.000000 8.917392 
1 1 1   13   20    5 o  386.020   10.238  1712.09   90.518  1712.09   90.518   0.0000   0.0000  386.020   10.238  ?   ?  0.000000 10.23787 
1 1 1   13   20    6 f  584.955   14.553  3935.47  195.146  3935.47  195.146   0.0000   0.0000  584.955   14.553  ?   ?  0.000000 14.55252 
1 1 1   13   20    7 o   53.130   11.147   33.640   13.143   33.640   13.143   0.0000   0.0000   53.130   11.147  ?   ?  0.000000 11.14700 
1 1 1   13   20    8 o   67.792   8.1273   53.490   12.379   52.442   15.751   55.184   20.022   66.754   10.650   68.124   13.298 -1.370148 17.03688 
1 1 1   13   20    9 o  542.146   19.329  3394.82  239.850  3394.82  239.850   0.0000   0.0000  542.146   19.329  ?   ?  0.000000 19.32943 
1 1 1   13   20   10 o  189.444   10.749  413.535   46.490  413.535   46.490   0.0000   0.0000  189.444   10.749  ?   ?  0.000000 10.74885 
1 1 1   13   20   11 o   48.731   12.955   28.266   14.720   28.266   14.720   0.0000   0.0000   48.731   12.955  ?   ?  0.000000 12.95476 
1 1 1   13   20   12 o  329.602   9.6351  1248.64   72.724  1101.73  103.398  1392.46  102.305  309.015   14.638  347.724   12.856 -38.70892 19.48182 
1 1 1   13   20   13 o  371.422   10.306  1586.21   87.664  1591.13  124.988  1581.45  122.987  371.399   14.709  370.296   14.516 1.102814 20.66587 
1 1 1   13   20   14 o   24.428   9.9194   2.6572   8.6810   2.6572   8.6810   0.0000   0.0000   24.428   9.9194  ?   ?  0.000000 9.919428 
1 1 1   13   20   15 o  129.502   7.0816  193.068   20.944  208.987   29.911  177.756   29.335  134.502   9.7674  123.913   10.423 10.58817 14.28458 
1 1 1   13   20   16 o  202.300   7.7588  470.641   35.915  474.696   51.201  466.713   50.393  202.830   11.053  201.122   10.971 1.707809 15.57385 
1 1 1   13   20   17 o  170.979   7.4448  336.347   29.111  325.625   41.530  346.703   40.816  167.868   10.850  173.302   10.320 -5.434113 14.97452 
1 1 1   13   20   18 o  305.661   9.2807  1075.35   64.956  1129.05   92.207  1022.46   91.519  312.613   12.894  297.358   13.460 15.25522 18.63984 
1 1 1   13   20   19 o  541.996   13.694  3395.68  170.009  3522.01  240.409  3269.31  240.448  549.821   19.103  529.364   19.849 20.45734 27.54791 
1 1 1   13   20   20 o  249.733   8.4261  718.011   48.170  719.074   68.010  716.940   68.237  249.371   11.931  248.989   11.990 0.3818359 16.91501 
1 1 1   13   20   21 o   92.090   7.0082   98.009   14.684  117.996   20.796   78.135   20.737  100.845   9.0929   81.520   11.408 19.32505 14.58876 
1 1 1   13   20   22 o  143.876   10.347  239.902   33.901   0.0000   0.0000  239.902   33.901  ?   ?   143.876   10.347 0.000000 10.34749 
1 1 1   13   20   23 o  351.412   14.496  1435.86  116.530   0.0000   0.0000  1435.86  116.530  ?   ?   351.412   14.496 0.000000 14.49626 
1 1 1   13   20   24 o  146.777   10.500  249.977   35.097   0.0000   0.0000  249.977   35.097  ?   ?   146.777   10.500 0.000000 10.50008 
1 1 1   13   20   26 o   56.790   11.139   38.605   13.983   0.0000   0.0000   38.605   13.983  ?   ?    56.790   11.139 0.000000 11.13863 
1 1 1   13   20   27 o  121.532   10.466  172.192   28.874   0.0000   0.0000  172.192   28.874  ?   ?   121.532   10.466 0.000000 10.46575 
1 1 1   13   20   28 o  275.336   8.5813  876.025   54.098  780.825   73.426  989.064   80.011  258.779   12.413  291.473   12.000 -32.69397 17.26538 
1 1 1   13   20   29 o   51.589   8.7195   31.576   9.9449   31.576   9.9449   0.0000   0.0000   51.589   8.7195  ?   ?  0.000000 8.719456 
1 1 1   13   20   30 o  198.654   7.3381  455.664   33.360  393.823   43.897  540.209   51.327  183.956   10.452  215.549   10.418 -31.59328 14.75758 
1 1 1   13   20   31 o  101.976   6.4936  120.286   15.102   94.396   18.942  165.445   25.017   89.806   9.3370  119.180   9.2284 -29.37380 13.12793 
1 1 1   13   20   32 o   51.553   6.8551   31.185   7.9010   27.650   9.2871   40.446   15.033   48.146   8.7361   57.868   11.734 -9.722809 14.62905 
1 1 1   13   20   33 o  205.971   7.6636  491.164   36.123  520.423   46.826  448.162   56.767  211.403   9.6881  195.006   12.769 16.39696 16.02805 
1 1 1   13   20   34 o  100.076   6.6501  116.162   15.170  103.982   18.911  138.148   25.407   94.218   8.8595  108.329   10.357 -14.11190 13.62921 
1 1 1   13   20   35 o  181.456   7.2765  381.997   30.207  379.927   38.566  385.282   48.587  180.255   9.3651  180.485   11.808 -0.2298737 15.07088 
1 1 1   13   20   36 o   32.437   9.1512   12.640   7.0989   15.486   8.7533   7.1710   12.134   35.836   10.179   30.647   11.958 5.189592 15.70424 
1 1 1   13   20   37 o   85.439   6.9149   85.387   13.428   98.331   16.611   60.974   22.812   91.426   8.0061   69.575   14.760 21.85097 16.79166 
1 1 1   13   20   38 o   22.509   8.5135   4.3947   6.0186   11.283   7.3047 -10.1680   10.621   30.809   9.4467   19.824   9.2909 10.98481 13.24989 
1 1 1   13   20   39 o   22.677   8.4746   4.7067   5.9250   7.4337   7.3863  -0.2150   9.9229   26.722   9.5427   23.528   10.138 3.193302 13.92279 
1 1 1   13   20   41 o   46.844   12.882   28.453   14.264   0.0000   0.0000   28.453   14.264  ?   ?    46.844   12.882 0.000000 12.88237 
1 1 1   13   20   42 o   53.607   13.270   38.071   16.219   0.0000   0.0000   38.071   16.219  ?   ?    53.607   13.270 0.000000 13.26954 
1 1 1   13   20   43 o   21.084   9.1082   0.0003   8.0495   0.0000   0.0000   0.0003   8.0495  ?   ?    21.084   9.1082 0.000000 9.108199 
1 1 1   13   21    0 o  105.809   7.0051  129.034   16.896  129.034   16.896   0.0000   0.0000  105.809   7.0051  ?   ?  0.000000 7.005102 
1 1 1   13   21    1 o  276.105   8.7390  876.158   55.245  876.158   55.245   0.0000   0.0000  276.105   8.7390  ?   ?  0.000000 8.739025 
1 1 1   13   21    2 o  274.576   8.5844  866.346   53.968  866.346   53.968   0.0000   0.0000  274.576   8.5844  ?   ?  0.000000 8.584361 
1 1 1   13   21    4 o  290.702   11.988  973.062   79.722  973.062   79.722   0.0000   0.0000  290.702   11.988  ?   ?  0.000000 11.98847 
1 1 1   13   21    5 o  452.170   11.731  2351.49  121.494  2351.49  121.494   0.0000   0.0000  452.170   11.731  ?   ?  0.000000 11.73063 
1 1 1   13   21    6 o  447.736   11.421  2305.24  117.134  2305.24  117.134   0.0000   0.0000  447.736   11.421  ?   ?  0.000000 11.42132 
1 1 1   13   21    7 f  406.637   10.784  1901.08  100.437  1901.08  100.437   0.0000   0.0000  406.637   10.784  ?   ?  0.000000 10.78378 
1 1 1   13   21    8 o  426.229   11.259  2089.24  109.912  2089.24  109.912   0.0000   0.0000  426.229   11.259  ?   ?  0.000000 11.25857 
1 1 1   13   21    9 o  665.836   23.028  5145.14  350.967  5145.14  350.967   0.0000   0.0000  665.836   23.028  ?   ?  0.000000 23.02792 
1 1 1   13   21   10 o  290.159   12.792  970.451   84.882  970.451   84.882   0.0000   0.0000  290.159   12.792  ?   ?  0.000000 12.79229 
1 1 1   13   21   11 o  511.868   18.538  3031.90  217.169  3031.90  217.169   0.0000   0.0000  511.868   18.538  ?   ?  0.000000 18.53778 
1 1 1   13   21   12 o  233.086   8.2054  624.589   43.776  540.440   62.195  707.206   61.626  216.333   12.596  247.776   10.876 -31.44304 16.64133 
1 1 1   13   21   13 o  195.804   7.7956  440.899   34.922  364.878   49.397  516.860   49.377  177.632   12.205  211.796   10.200 -34.16397 15.90567 
1 1 1   13   21   14 f  341.096   9.8039  1338.63   76.582  1305.54  109.450  1370.36  107.191  336.148   14.235  344.526   13.599 -8.377258 19.68671 
1 1 1   13   21   15 o  394.265   10.767  1790.01   97.222  1766.16  138.501  1813.17  136.505  390.663   15.496  395.938   15.067 -5.275574 21.61305 
1 1 1   13   21   16 o  218.396   7.9415  548.702   39.694  534.680   56.769  562.115   55.523  215.145   11.552  220.687   11.010 -5.542358 15.95839 
1 1 1   13   21   17 o  220.856   8.0056  561.282   40.465  557.622   57.854  564.786   56.619  219.676   11.528  221.135   11.205 -1.459213 16.07684 
1 1 1   13   21   18 o  387.292   10.727  1729.39   95.152  1685.59  135.090  1772.52  134.046  381.142   15.493  391.014   14.982 -9.872223 21.55223 
1 1 1   13   21   19 f  175.289   7.5018  353.797   30.076  376.309   42.729  331.693   42.340  180.426   10.374  169.268   10.970 11.15874 15.09900 
1 1 1   13   21   20 o  135.173   7.1599  210.592   22.108  206.756   31.186  214.467   31.345  133.544   10.266  136.047   10.123 -2.502243 14.41711 
1 1 1   13   21   21 f  164.732   7.4133  312.662   27.924  294.735   39.321  330.901   39.662  159.454   10.821  169.084   10.281 -9.629272 14.92612 
1 1 1   13   21   22 o  292.476   13.075  992.906   87.446   0.0000   0.0000  992.906   87.446  ?   ?   292.476   13.075 0.000000 13.07526 
1 1 1   13   21   23 o  325.172   13.882  1229.95  103.246   0.0000   0.0000  1229.95  103.246  ?   ?   325.172   13.882 0.000000 13.88232 
1 1 1   13   21   25 o  191.823   11.224  427.583   49.141   0.0000   0.0000  427.583   49.141  ?   ?   191.823   11.224 0.000000 11.22396 
1 1 1   13   21   26 o   92.325   10.404   99.876   21.638   0.0000   0.0000   99.876   21.638  ?   ?    92.325   10.404 0.000000 10.40435 
1 1 1   13   21   27 o   44.226   7.3026   23.125   7.1456   17.095   9.1710   32.441   11.400   37.811   10.302   52.107   9.9051 -14.29605 14.29142 
1 1 1   13   21   28 o   74.862   6.6832   65.047   11.349   62.149   14.716   69.300   17.828   72.782   9.0123   76.640   10.417 -3.857742 13.77412 
1 1 1   13   21   29 o  206.459   7.5836  492.391   35.832  439.569   47.639  561.204   54.374  194.289   10.738  219.569   10.836 -25.28053 15.25498 
1 1 1   13   21   30 o   94.962   6.6198  104.410   14.321   83.398   17.900  141.777   23.870   84.338   9.4189  110.208   9.5420 -25.87029 13.40765 
1 1 1   13   21   31 o  140.921   6.8547  229.585   22.078  225.979   28.181  235.316   35.525  139.407   8.8639  141.728   11.021 -2.321350 14.14288 
1 1 1   13   21   32 o   68.665   7.8089   55.211   12.074   78.907   15.668   20.570   18.944   82.121   8.4429   43.812   15.315 38.30867 17.48834 
1 1 1   13   21   33 o   63.179   7.3194   46.756   10.405   53.726   13.162   35.141   16.991   67.507   8.7076   53.540   13.767 13.96730 16.28959 
1 1 1   13   21   34 o  106.890   8.4105  133.529   20.443  133.529   20.443   0.0000   0.0000  106.890   8.4105  ?   ?  0.000000 8.410457 
1 1 1   13   21   35 o  140.346   6.8356  228.723   21.926  230.565   27.618  225.582   36.061  140.379   8.6238  137.758   11.524 2.620941 14.39368 
1 1 1   13   21   36 o   63.625   7.0754   47.603   10.146   51.334   12.499   40.396   17.372   65.752   8.4898   56.858   13.526 8.893906 15.96931 
1 1 1   13   21   37 o   34.755   11.938   13.536   11.488   0.0000   0.0000   13.536   11.488  ?   ?    34.755   11.938 0.000000 11.93778 
1 1 1   13   21   38 o   73.765   12.295   67.567   20.060   0.0000   0.0000   67.567   20.060  ?   ?    73.765   12.295 0.000000 12.29521 
1 1 1   13   21   39 o   50.464   8.6524   30.970   9.6495   30.970   9.6495   0.0000   0.0000   50.464   8.6524  ?   ?  0.000000 8.652431 
1 1 1   13   21   40 o   61.169   8.2228   45.159   11.239   45.159   11.239   0.0000   0.0000   61.169   8.2228  ?   ?  0.000000 8.222826 
1 1 1   13   21   41 o   68.011   8.1337   55.918   12.430   55.918   12.430   0.0000   0.0000   68.011   8.1337  ?   ?  0.000000 8.133660 
1 1 1   13   21   42 o   53.278   8.9859   35.218   10.585   35.218   10.585   0.0000   0.0000   53.278   8.9859  ?   ?  0.000000 8.985906 
1 1 1   13   21   43 o   25.313   9.0185   7.0286   6.5932   7.0286   6.5932   0.0000   0.0000   25.313   9.0185  ?   ?  0.000000 9.018487 
1 1 1   13   22    0 o  259.645   8.3628  775.140   49.712  775.140   49.712   0.0000   0.0000  259.645   8.3628  ?   ?  0.000000 8.362755 
1 1 1   13   22    1 f  124.622   6.7528  178.766   19.220  178.766   19.220   0.0000   0.0000  124.622   6.7528  ?   ?  0.000000 6.752768 
1 1 1   13   22    3 o  354.283   9.6900  1443.30   78.626  1443.30   78.626   0.0000   0.0000  354.283   9.6900  ?   ?  0.000000 9.690013 
1 1 1   13   22    4 o  224.923   10.462  582.743   53.796  582.743   53.796   0.0000   0.0000  224.923   10.462  ?   ?  0.000000 10.46192 
1 1 1   13   22    5 o  361.156   13.765  1504.37  113.753  1504.37  113.753   0.0000   0.0000  361.156   13.765  ?   ?  0.000000 13.76457 
1 1 1   13   22    6 o  473.183   12.184  2577.77  132.053  2577.77  132.053   0.0000   0.0000  473.183   12.184  ?   ?  0.000000 12.18378 
1 1 1   13   22    7 o  113.993   6.8230  149.655   17.748  149.655   17.748   0.0000   0.0000  113.993   6.8230  ?   ?  0.000000 6.822953 
1 1 1   13   22    8 f  461.729   12.071  2454.77  127.661  2454.77  127.661   0.0000   0.0000  461.729   12.071  ?   ?  0.000000 12.07107 
1 1 1   13   22    9 o  362.047   9.9808  1507.70   82.759  1507.70   82.759   0.0000   0.0000  362.047   9.9808  ?   ?  0.000000 9.980800 
1 1 1   13   22   10 o  443.228   11.793  2262.42  119.719  2262.42  119.719   0.0000   0.0000  443.228   11.793  ?   ?  0.000000 11.79300 
1 1 1   13   22   11 o  210.504   11.335  511.371   54.496  511.371   54.496   0.0000   0.0000  210.504   11.335  ?   ?  0.000000 11.33465 
1 1 1   13   22   12 o  119.651   10.434  165.916   28.333  165.916   28.333   0.0000   0.0000  119.651   10.434  ?   ?  0.000000 10.43358 
1 1 1   13   22   13 o  132.262   10.260  202.448   30.866  202.448   30.866   0.0000   0.0000  132.262   10.260  ?   ?  0.000000 10.26017 
1 1 1   13   22   14 o  438.692   11.730  2218.93  117.855  1865.96  167.775  2562.77  165.591  400.542   18.320  470.507   15.373 -69.96466 23.91561 
1 1 1   13   22   15 o  278.092   8.8027  890.123   56.048  845.216   80.395  932.588   78.178  270.310   13.012  284.151   12.029 -13.84137 17.72013 
1 1 1   13   22   16 o  155.062   7.2334  276.836   25.642  276.791   36.982  276.878   35.584  154.669   10.492  154.749   10.086 -0.7926941E-01 14.55354 
1 1 1   13   22   17 o  135.813   7.1275  212.517   22.113  212.666   32.017  212.381   30.579  135.470   10.389  135.444   9.9170 0.2609253E-01 14.36218 
1 1 1   13   22   18 o  159.745   7.3268  293.926   26.760  286.777   38.505  300.605   37.217  157.345   10.739  161.203   10.122 -3.857758 14.75759 
1 1 1   13   22   19 o  180.675   7.5482  376.017   31.195  358.045   44.610  393.214   43.638  175.783   11.127  184.373   10.366 -8.590317 15.20778 
1 1 1   13   22   20 o  301.279   9.2429  1046.79   63.762  1037.89   90.446  1055.58   89.904  299.043   13.226  301.639   13.032 -2.596313 18.56787 
1 1 1   13   22   21 o  414.663   11.263  1988.62  106.971  2025.75  151.254  1951.47  151.304  416.701   15.863  408.836   16.176 7.864166 22.65561 
1 1 1   13   22   22 o  257.224   12.290  768.130   72.261   0.0000   0.0000  768.130   72.261  ?   ?   257.224   12.290 0.000000 12.28992 
1 1 1   13   22   24 o  304.881   13.498  1083.99   94.108   0.0000   0.0000  1083.99   94.108  ?   ?   304.881   13.498 0.000000 13.49826 
1 1 1   13   22   25 f   70.066   10.684   58.126   16.619   0.0000   0.0000   58.126   16.619  ?   ?    70.066   10.684 0.000000 10.68405 
1 1 1   13   22   26 f  193.473   7.5811  432.183   33.559  380.626   45.617  493.001   49.545  180.794   11.059  205.986   10.527 -25.19243 15.26855 
1 1 1   13   22   27 o  134.536   6.9505  209.090   21.364  183.107   28.467  242.595   32.325  125.335   9.9903  144.409   9.8229 -19.07421 14.01052 
1 1 1   13   22   28 o   37.673   7.5983   16.956   6.3355   10.875   7.9795   27.329   10.421   30.986   9.9280   47.708   9.8547 -16.72163 13.98857 
1 1 1   13   22   29 o   84.663   6.8712   83.168   13.221   62.178   16.471  121.198   22.170   72.512   10.189  101.816   9.6122 -29.30424 14.00770 
1 1 1   13   22   30 o  152.081   6.9348  267.357   24.114  217.267   31.009  343.979   38.353  136.419   9.9848  171.869   9.7745 -35.45056 13.97269 
1 1 1   13   22   31 o  237.904   8.1604  655.894   44.440  668.660   58.626  638.650   68.135  239.273   10.715  232.904   12.811 6.369446 16.70118 
1 1 1   13   22   32 o   88.644   9.0893   92.185   18.209   92.185   18.209   0.0000   0.0000   88.644   9.0893  ?   ?  0.000000 9.089328 
1 1 1   13   22   33 o   84.301   8.5056   83.374   16.213   83.374   16.213   0.0000   0.0000   84.301   8.5056  ?   ?  0.000000 8.505641 
1 1 1   13   22   34 o   83.990   8.2918   82.851   15.757   82.851   15.757   0.0000   0.0000   83.990   8.2918  ?   ?  0.000000 8.291829 
1 1 1   13   22   36 o   66.674   8.5354   52.947   12.747   52.947   12.747   0.0000   0.0000   66.674   8.5354  ?   ?  0.000000 8.535392 
1 1 1   13   22   37 o  138.612   6.9301  224.805   21.951  234.474   27.310  207.154   36.899  140.855   8.4970  130.089   12.528 10.76675 15.13741 
1 1 1   13   22   38 o   24.763   8.4388   6.7689   5.7379   6.7689   5.7379   0.0000   0.0000   24.763   8.4388  ?   ?  0.000000 8.438774 
1 1 1   13   22   39 o   40.381   8.6115   20.093   7.7283   20.093   7.7283   0.0000   0.0000   40.381   8.6115  ?   ?  0.000000 8.611475 
1 1 1   13   22   40 o   73.808   12.503   69.671   20.400   0.0000   0.0000   69.671   20.400  ?   ?    73.808   12.503 0.000000 12.50289 
1 1 1   13   22   41 o   46.492   12.683   28.510   13.890   0.0000   0.0000   28.510   13.890  ?   ?    46.492   12.683 0.000000 12.68294 
1 1 1   13   22   42 o   13.115   6.0091  -2.6659   4.0795  -2.6659   4.0795   0.0000   0.0000   13.115   6.0091  ?   ?  0.000000 6.009147 
1 1 1   13   23    0 o  470.204   12.180  2550.03  131.183  2550.03  131.183   0.0000   0.0000  470.204   12.180  ?   ?  0.000000 12.18029 
1 1 1   13   23    2 o   93.943   6.9988  101.887   14.964  101.887   14.964   0.0000   0.0000   93.943   6.9988  ?   ?  0.000000 6.998806 
1 1 1   13   23    3 o  146.319   6.7914  246.303   22.718  246.303   22.718   0.0000   0.0000  146.319   6.7914  ?   ?  0.000000 6.791418 
1 1 1   13   23    4 o  360.903   9.8684  1498.84   81.570  1498.84   81.570   0.0000   0.0000  360.903   9.8684  ?   ?  0.000000 9.868414 
1 1 1   13   23    5 f  105.366   8.6700  128.421   20.757  128.421   20.757   0.0000   0.0000  105.366   8.6700  ?   ?  0.000000 8.669982 
1 1 1   13   23    6 o  195.712   9.8661  441.540   44.123  441.540   44.123   0.0000   0.0000  195.712   9.8661  ?   ?  0.000000 9.866135 
1 1 1   13   23    7 o  260.716   8.3634  781.720   49.921  781.720   49.921   0.0000   0.0000  260.716   8.3634  ?   ?  0.000000 8.363367 
1 1 1   13   23    8 o  716.622   17.138  5944.81  281.540  5944.81  281.540   0.0000   0.0000  716.622   17.138  ?   ?  0.000000 17.13762 
1 1 1   13   23    9 f  283.001   8.7423  921.323   56.649  921.323   56.649   0.0000   0.0000  283.001   8.7423  ?   ?  0.000000 8.742281 
1 1 1   13   23   10 o  240.308   8.2287  664.320   45.264  664.320   45.264   0.0000   0.0000  240.308   8.2287  ?   ?  0.000000 8.228706 
1 1 1   13   23   11 o  462.375   12.228  2466.22  129.501  2466.22  129.501   0.0000   0.0000  462.375   12.228  ?   ?  0.000000 12.22813 
1 1 1   13   23   12 f  267.797   12.464  828.921   76.307  828.921   76.307   0.0000   0.0000  267.797   12.464  ?   ?  0.000000 12.46393 
1 1 1   13   23   13 o  351.586   14.408  1431.82  115.884  1431.82  115.884   0.0000   0.0000  351.586   14.408  ?   ?  0.000000 14.40830 
1 1 1   13   23   14 o  235.541   11.790  641.534   63.460  641.534   63.460   0.0000   0.0000  235.541   11.790  ?   ?  0.000000 11.79005 
1 1 1   13   23   15 o  262.633   12.372  798.259   74.279  798.259   74.279   0.0000   0.0000  262.633   12.372  ?   ?  0.000000 12.37193 
1 1 1   13   23   16 o  224.483   11.620  583.213   59.597  583.213   59.597   0.0000   0.0000  224.483   11.620  ?   ?  0.000000 11.62050 
1 1 1   13   23   17 o  363.890   14.763  1538.80  122.901  1538.80  122.901   0.0000   0.0000  363.890   14.763  ?   ?  0.000000 14.76348 
1 1 1   13   23   18 o  220.288   8.0121  559.107   40.394  564.390   58.055  554.149   56.239  220.725   11.513  218.760   11.252 1.965073 16.09841 
1 1 1   13   23   19 o  221.914   8.0791  567.575   41.032  529.959   58.854  603.152   57.236  213.697   12.063  228.254   10.970 -14.55739 16.30518 
1 1 1   13   23   20 o  300.159   13.252  1047.12   90.960  1047.12   90.960   0.0000   0.0000  300.159   13.252  ?   ?  0.000000 13.25169 
1 1 1   13   23   21 o   73.757   7.1244   63.165   11.896   64.530   16.997   61.854   16.657   74.052   10.290   72.468   10.318 1.584923 14.57153 
1 1 1   13   23   23 o  112.009   10.111  146.249   25.684   0.0000   0.0000  146.249   25.684  ?   ?   112.009   10.111 0.000000 10.11124 
1 1 1   13   23   24 o  248.660   12.177  720.500   69.204   0.0000   0.0000  720.500   69.204  ?   ?   248.660   12.177 0.000000 12.17722 
1 1 1   13   23   25 f  197.920   11.291  456.329   51.018   0.0000   0.0000  456.329   51.018  ?   ?   197.920   11.291 0.000000 11.29119 
1 1 1   13   23   26 o  185.952   7.5184  399.447   31.983  357.550   43.660  447.972   46.986  175.142   10.929  196.239   10.483 -21.09711 15.14317 
1 1 1   13   23   27 o  153.435   7.1311  272.020   25.015  235.451   33.675  317.038   37.363  142.061   10.413  165.080   9.9188 -23.01816 14.38077 
1 1 1   13   23   28 o  229.467   7.9590  609.018   41.804  460.093   56.148  794.254   62.620  198.087   12.427  261.255   10.477 -63.16808 16.25428 
1 1 1   13   23   29 o   23.321   7.6651   6.0127   4.7393   6.4891   5.1529   3.3973   12.073   24.249   7.9936   28.396   11.635 -4.147686 14.11604 
1 1 1   13   23   30 o  166.052   9.5751  321.409   36.294  321.409   36.294   0.0000   0.0000  166.052   9.5751  ?   ?  0.000000 9.575068 
1 1 1   13   23   31 o  171.874   9.5281  344.577   37.395  344.577   37.395   0.0000   0.0000  171.874   9.5281  ?   ?  0.000000 9.528131 
1 1 1   13   23   32 o  152.537   9.1116  271.765   31.717  271.765   31.717   0.0000   0.0000  152.537   9.1116  ?   ?  0.000000 9.111632 
1 1 1   13   23   33 o   66.806   12.552   54.463   18.518   0.0000   0.0000   54.463   18.518  ?   ?    66.806   12.552 0.000000 12.55238 
1 1 1   13   23   34 o   21.011   9.1402  -1.1959   8.2217   0.0000   0.0000  -1.1959   8.2217  ?   ?    21.011   9.1402 0.000000 9.140169 
1 1 1   13   23   35 o   21.845   8.0190   4.5099   5.2624   6.7876   6.2365  -1.1214   9.8062   25.279   8.7905   23.004   9.9948 2.275520 13.31050 
1 1 1   13   23   36 o   39.708   12.346   19.190   12.425   0.0000   0.0000   19.190   12.425  ?   ?    39.708   12.346 0.000000 12.34566 
1 1 1   13   23   37 o   39.427   12.141   19.152   12.050   0.0000   0.0000   19.152   12.050  ?   ?    39.427   12.141 0.000000 12.14143 
1 1 1   13   24    1 o  362.036   9.9759  1510.15   82.716  1510.15   82.716   0.0000   0.0000  362.036   9.9759  ?   ?  0.000000 9.975896 
1 1 1   13   24    2 o  480.700   12.153  2667.12  133.815  2667.12  133.815   0.0000   0.0000  480.700   12.153  ?   ?  0.000000 12.15287 
1 1 1   13   24    3 o   97.648   6.8891  110.052   15.322  110.052   15.322   0.0000   0.0000   97.648   6.8891  ?   ?  0.000000 6.889051 
1 1 1   13   24    4 o  370.466   10.158  1581.01   86.187  1581.01   86.187   0.0000   0.0000  370.466   10.158  ?   ?  0.000000 10.15786 
1 1 1   13   24    5 f   99.959   6.7494  115.262   15.376  115.262   15.376   0.0000   0.0000   99.959   6.7494  ?   ?  0.000000 6.749426 
1 1 1   13   24    6 o  304.090   12.242  1068.13   85.169  1068.13   85.169   0.0000   0.0000  304.090   12.242  ?   ?  0.000000 12.24239 
1 1 1   13   24    7 o  226.211   10.661  590.585   55.128  590.585   55.128   0.0000   0.0000  226.211   10.661  ?   ?  0.000000 10.66061 
1 1 1   13   24    8 o  287.776   8.9408  953.359   58.912  953.359   58.912   0.0000   0.0000  287.776   8.9408  ?   ?  0.000000 8.940770 
1 1 1   13   24    9 o  170.302   7.4574  333.872   29.044  333.872   29.044   0.0000   0.0000  170.302   7.4574  ?   ?  0.000000 7.457421 
1 1 1   13   24   10 o   85.866   7.3819   85.339   14.390   85.339   14.390   0.0000   0.0000   85.866   7.3819  ?   ?  0.000000 7.381858 
1 1 1   13   24   11 o  150.617   7.2826  261.278   25.071  261.278   25.071   0.0000   0.0000  150.617   7.2826  ?   ?  0.000000 7.282648 
1 1 1   13   24   12 o  260.431   8.4805  780.981   50.563  780.981   50.563   0.0000   0.0000  260.431   8.4805  ?   ?  0.000000 8.480545 
1 1 1   13   24   13 o  286.528   12.918  950.996   84.631  950.996   84.631   0.0000   0.0000  286.528   12.918  ?   ?  0.000000 12.91760 
1 1 1   13   24   14 o   65.895   11.458   51.547   16.680   51.547   16.680   0.0000   0.0000   65.895   11.458  ?   ?  0.000000 11.45783 
1 1 1   13   24   15 o  151.656   10.605  266.608   36.638  266.608   36.638   0.0000   0.0000  151.656   10.605  ?   ?  0.000000 10.60508 
1 1 1   13   24   16 o   69.962   7.9003   57.027   12.450   57.027   12.450   0.0000   0.0000   69.962   7.9003  ?   ?  0.000000 7.900321 
1 1 1   13   24   17 o  307.674   9.1293  1091.88   64.320  1091.88   64.320   0.0000   0.0000  307.674   9.1293  ?   ?  0.000000 9.129272 
1 1 1   13   24   18 o  166.014   7.1449  317.594   27.128  317.594   27.128   0.0000   0.0000  166.014   7.1449  ?   ?  0.000000 7.144859 
1 1 1   13   24   19 o  249.404   8.2348  717.274   47.018  717.274   47.018   0.0000   0.0000  249.404   8.2348  ?   ?  0.000000 8.234819 
1 1 1   13   24   20 o  154.998   10.658  279.113   37.641  279.113   37.641   0.0000   0.0000  154.998   10.658  ?   ?  0.000000 10.65829 
1 1 1   13   24   21 o  318.663   13.725  1184.87  100.025  1184.87  100.025   0.0000   0.0000  318.663   13.725  ?   ?  0.000000 13.72455 
1 1 1   13   24   22 o  151.663   10.454  267.535   36.124  267.535   36.124   0.0000   0.0000  151.663   10.454  ?   ?  0.000000 10.45398 
1 1 1   13   24   25 o  225.089   11.325  590.617   58.247  590.617   58.247   0.0000   0.0000  225.089   11.325  ?   ?  0.000000 11.32454 
1 1 1   13   24   26 o   56.749   7.1659   37.719   9.1151   35.670   12.305   40.211   13.569   54.592   10.208   57.968   10.601 -3.375698 14.71653 
1 1 1   13   24   27 o  219.296   7.8894  556.302   39.597  423.544   53.964  711.155   58.282  189.973   12.460  247.211   10.307 -57.23802 16.17047 
1 1 1   13   24   28 o   21.001   7.6017   4.2148   4.7053   3.3157   5.2364   7.9852   10.723   20.626   7.9074   30.281   11.383 -9.654793 13.86007 
1 1 1   13   24   29 o  224.720   10.860  590.490   55.779  590.490   55.779   0.0000   0.0000  224.720   10.860  ?   ?  0.000000 10.85973 
1 1 1   13   24   30 o  176.602   9.8040  364.162   39.536  364.162   39.536   0.0000   0.0000  176.602   9.8040  ?   ?  0.000000 9.804034 
1 1 1   13   24   31 o   64.265   7.4294   48.444   10.744   56.788   13.751   35.366   17.215   69.344   8.8514   53.594   13.897 15.75096 16.47655 
1 1 1   13   24   32 o   62.880   7.2761   46.427   10.295   47.925   13.312   44.197   16.239   63.403   9.4469   60.133   12.198 3.270660 15.42810 
1 1 1   13   24   34 o   81.149   8.0731   77.704   14.819   77.704   14.819   0.0000   0.0000   81.149   8.0731  ?   ?  0.000000 8.073101 
1 1 1   13   25    0 o  223.484   11.814  578.589   60.309  578.589   60.309   0.0000   0.0000  223.484   11.814  ?   ?  0.000000 11.81350 
1 1 1   13   25    1 o  180.778   7.1837  376.237   29.712  376.237   29.712   0.0000   0.0000  180.778   7.1837  ?   ?  0.000000 7.183736 
1 1 1   13   25    2 o  273.991   8.4760  864.575   53.175  864.575   53.175   0.0000   0.0000  273.991   8.4760  ?   ?  0.000000 8.476010 
1 1 1   13   25    3 o  254.683   8.1370  746.783   47.447  746.783   47.447   0.0000   0.0000  254.683   8.1370  ?   ?  0.000000 8.136983 
1 1 1   13   25    4 o  181.146   7.2152  377.712   29.902  377.712   29.902   0.0000   0.0000  181.146   7.2152  ?   ?  0.000000 7.215192 
1 1 1   13   25    5 f  104.316   6.9540  125.586   16.535  125.586   16.535   0.0000   0.0000  104.316   6.9540  ?   ?  0.000000 6.954035 
1 1 1   13   25    6 o   48.814   9.9071   28.434   10.707   28.434   10.707   0.0000   0.0000   48.814   9.9071  ?   ?  0.000000 9.907119 
1 1 1   13   25    7 o  211.458   10.332  516.525   49.935  516.525   49.935   0.0000   0.0000  211.458   10.332  ?   ?  0.000000 10.33240 
1 1 1   13   25    8 o  190.148   9.9724  417.692   43.318  417.692   43.318   0.0000   0.0000  190.148   9.9724  ?   ?  0.000000 9.972354 
1 1 1   13   25    9 o  369.990   10.256  1579.03   86.908  1579.03   86.908   0.0000   0.0000  369.990   10.256  ?   ?  0.000000 10.25622 
1 1 1   13   25   10 o  224.128   8.0910  578.582   41.504  578.582   41.504   0.0000   0.0000  224.128   8.0910  ?   ?  0.000000 8.090997 
1 1 1   13   25   11 o  485.946   12.779  2733.46  142.238  2733.46  142.238   0.0000   0.0000  485.946   12.779  ?   ?  0.000000 12.77930 
1 1 1   13   25   12 o   58.604   8.2618   40.293   10.792   40.293   10.792   0.0000   0.0000   58.604   8.2618  ?   ?  0.000000 8.261849 
1 1 1   13   25   13 o  241.076   8.1603  669.629   45.033  669.629   45.033   0.0000   0.0000  241.076   8.1603  ?   ?  0.000000 8.160347 
1 1 1   13   25   14 o   48.310   12.536   28.024   14.002   28.024   14.002   0.0000   0.0000   48.310   12.536  ?   ?  0.000000 12.53604 
1 1 1   13   25   15 o  315.398   13.669  1156.65   98.599  1156.65   98.599   0.0000   0.0000  315.398   13.669  ?   ?  0.000000 13.66926 
1 1 1   13   25   16 o   92.219   6.8386   98.332   14.355   98.332   14.355   0.0000   0.0000   92.219   6.8386  ?   ?  0.000000 6.838628 
1 1 1   13   25   17 o  191.655   7.6942  423.550   33.737  423.550   33.737   0.0000   0.0000  191.655   7.6942  ?   ?  0.000000 7.694243 
1 1 1   13   25   18 o   43.702   7.6489   22.628   7.3841   22.628   7.3841   0.0000   0.0000   43.702   7.6489  ?   ?  0.000000 7.648942 
1 1 1   13   25   19 o  138.173   6.8818  220.254   21.730  220.254   21.730   0.0000   0.0000  138.173   6.8818  ?   ?  0.000000 6.881752 
1 1 1   13   25   20 o  184.709   7.3773  393.628   31.175  393.628   31.175   0.0000   0.0000  184.709   7.3773  ?   ?  0.000000 7.377275 
1 1 1   13   25   21 o  158.491   9.3911  291.399   33.968  291.399   33.968   0.0000   0.0000  158.491   9.3911  ?   ?  0.000000 9.391062 
1 1 1   13   25   22 o  125.322   6.7666  181.405   19.368  181.405   19.368   0.0000   0.0000  125.322   6.7666  ?   ?  0.000000 6.766555 
1 1 1   13   25   25 o  204.988   7.4643  485.595   35.018  485.595   35.018   0.0000   0.0000  204.988   7.4643  ?   ?  0.000000 7.464279 
1 1 1   13   25   26 o  282.135   8.6467  922.214   55.859  922.214   55.859   0.0000   0.0000  282.135   8.6467  ?   ?  0.000000 8.646672 
1 1 1   13   25   27 o  101.354   6.3357  118.872   14.647  118.872   14.647   0.0000   0.0000  101.354   6.3357  ?   ?  0.000000 6.335744 
1 1 1   13   25   28 o   59.946   6.3773   41.909   8.6295   41.909   8.6295   0.0000   0.0000   59.946   6.3773  ?   ?  0.000000 6.377283 
1 1 1   13   25   29 o  114.332   9.4365  153.040   24.513  153.040   24.513   0.0000   0.0000  114.332   9.4365  ?   ?  0.000000 9.436541 
1 1 1   13   25   30 o  167.494   6.8055  324.908   26.077  324.908   26.077   0.0000   0.0000  167.494   6.8055  ?   ?  0.000000 6.805461 
1 1 1   13   25   31 o   72.617   9.0227   62.397   14.697   62.397   14.697   0.0000   0.0000   72.617   9.0227  ?   ?  0.000000 9.022747 
1 1 1   13   25   32 o  104.498   8.5723  128.315   20.355  128.315   20.355   0.0000   0.0000  104.498   8.5723  ?   ?  0.000000 8.572285 
1 1 1   13   26    0 o  137.970   10.995  221.341   34.490  221.341   34.490   0.0000   0.0000  137.970   10.995  ?   ?  0.000000 10.99536 
1 1 1   13   26    1 o  235.160   12.056  641.539   64.777  641.539   64.777   0.0000   0.0000  235.160   12.056  ?   ?  0.000000 12.05618 
1 1 1   13   26    2 o  199.279   7.4149  457.412   33.815  457.412   33.815   0.0000   0.0000  199.279   7.4149  ?   ?  0.000000 7.414889 
1 1 1   13   26    3 o   95.687   7.1111  105.854   15.487  105.854   15.487   0.0000   0.0000   95.687   7.1111  ?   ?  0.000000 7.111053 
1 1 1   13   26    4 o  259.343   8.3085  774.997   49.333  774.997   49.333   0.0000   0.0000  259.343   8.3085  ?   ?  0.000000 8.308460 
1 1 1   13   26    5 o  258.927   8.4023  772.583   49.808  772.583   49.808   0.0000   0.0000  258.927   8.4023  ?   ?  0.000000 8.402339 
1 1 1   13   26    6 o  181.272   7.5724  378.616   31.398  378.616   31.398   0.0000   0.0000  181.272   7.5724  ?   ?  0.000000 7.572364 
1 1 1   13   26    7 o  211.904   7.8346  517.334   37.994  517.334   37.994   0.0000   0.0000  211.904   7.8346  ?   ?  0.000000 7.834644 
1 1 1   13   26    8 o  419.188   15.415  2046.55  147.877  2046.55  147.877   0.0000   0.0000  419.188   15.415  ?   ?  0.000000 15.41462 
1 1 1   13   26    9 o  131.106   9.3026  199.082   27.778  199.082   27.778   0.0000   0.0000  131.106   9.3026  ?   ?  0.000000 9.302641 
1 1 1   13   26   10 f  340.832   9.8686  1341.06   77.026  1341.06   77.026   0.0000   0.0000  340.832   9.8686  ?   ?  0.000000 9.868595 
1 1 1   13   26   11 o  302.715   9.2740  1057.39   64.282  1057.39   64.282   0.0000   0.0000  302.715   9.2740  ?   ?  0.000000 9.273992 
1 1 1   13   26   12 o  128.343   7.1098  190.039   20.837  190.039   20.837   0.0000   0.0000  128.343   7.1098  ?   ?  0.000000 7.109836 
1 1 1   13   26   13 o  274.326   8.7626  868.189   55.035  868.189   55.035   0.0000   0.0000  274.326   8.7626  ?   ?  0.000000 8.762554 
1 1 1   13   26   14 o  363.696   10.492  1529.77   87.382  1529.77   87.382   0.0000   0.0000  363.696   10.492  ?   ?  0.000000 10.49157 
1 1 1   13   26   15 o   95.746   10.715  107.296   23.115  107.296   23.115   0.0000   0.0000   95.746   10.715  ?   ?  0.000000 10.71480 
1 1 1   13   26   16 o  214.875   11.635  536.534   57.101  536.534   57.101   0.0000   0.0000  214.875   11.635  ?   ?  0.000000 11.63533 
1 1 1   13   26   17 o  249.602   8.4392  719.312   48.220  719.312   48.220   0.0000   0.0000  249.602   8.4392  ?   ?  0.000000 8.439243 
1 1 1   13   26   18 o  149.793   6.9483  258.884   23.795  258.884   23.795   0.0000   0.0000  149.793   6.9483  ?   ?  0.000000 6.948346 
1 1 1   13   26   19 o  124.544   6.6546  179.070   18.931  179.070   18.931   0.0000   0.0000  124.544   6.6546  ?   ?  0.000000 6.654629 
1 1 1   13   26   20 o  168.762   7.1350  328.774   27.542  328.774   27.542   0.0000   0.0000  168.762   7.1350  ?   ?  0.000000 7.135025 
1 1 1   13   26   21 o  184.082   7.2162  391.245   30.393  391.245   30.393   0.0000   0.0000  184.082   7.2162  ?   ?  0.000000 7.216232 
1 1 1   13   26   23 o  167.952   9.4394  327.877   36.197  327.877   36.197   0.0000   0.0000  167.952   9.4394  ?   ?  0.000000 9.439365 
1 1 1   13   26   25 o   92.786   6.4997   99.731   13.738   99.731   13.738   0.0000   0.0000   92.786   6.4997  ?   ?  0.000000 6.499706 
1 1 1   13   26   26 o  106.185   6.3659  130.468   15.425  130.468   15.425   0.0000   0.0000  106.185   6.3659  ?   ?  0.000000 6.365868 
1 1 1   13   26   27 o   67.016   9.4135   53.182   14.064   53.182   14.064   0.0000   0.0000   67.016   9.4135  ?   ?  0.000000 9.413542 
1 1 1   13   26   28 o  117.975   9.7192  163.157   26.053  163.157   26.053   0.0000   0.0000  117.975   9.7192  ?   ?  0.000000 9.719196 
1 1 1   13   26   29 o  102.909   6.3656  122.798   14.944  122.798   14.944   0.0000   0.0000  102.909   6.3656  ?   ?  0.000000 6.365559 
1 1 1   13   26   31 o   80.097   8.8267   75.859   15.939   75.859   15.939   0.0000   0.0000   80.097   8.8267  ?   ?  0.000000 8.826715 
1 1 1   13   27    0 o   40.249   9.8266   19.455   8.9866   19.455   8.9866   0.0000   0.0000   40.249   9.8266  ?   ?  0.000000 9.826583 
1 1 1   13   27    1 o  155.758   11.067  282.110   39.261  282.110   39.261   0.0000   0.0000  155.758   11.067  ?   ?  0.000000 11.06746 
1 1 1   13   27    2 o  187.028   11.376  406.345   48.543  406.345   48.543   0.0000   0.0000  187.028   11.376  ?   ?  0.000000 11.37574 
1 1 1   13   27    3 o  226.867   7.7232  593.253   40.108  593.253   40.108   0.0000   0.0000  226.867   7.7232  ?   ?  0.000000 7.723216 
1 1 1   13   27    4 o  187.821   7.3682  406.586   31.664  406.586   31.664   0.0000   0.0000  187.821   7.3682  ?   ?  0.000000 7.368165 
1 1 1   13   27    5 o  235.852   8.1681  641.469   44.096  641.469   44.096   0.0000   0.0000  235.852   8.1681  ?   ?  0.000000 8.168105 
1 1 1   13   27    6 o   48.950   11.569   28.836   12.776   28.836   12.776   0.0000   0.0000   48.950   11.569  ?   ?  0.000000 11.56918 
1 1 1   13   27    7 o  253.921   8.6533  743.943   50.297  743.943   50.297   0.0000   0.0000  253.921   8.6533  ?   ?  0.000000 8.653285 
1 1 1   13   27    8 o  143.829   7.2794  238.647   23.924  238.647   23.924   0.0000   0.0000  143.829   7.2794  ?   ?  0.000000 7.279438 
1 1 1   13   27    9 o  128.958   9.2173  192.792   27.069  192.792   27.069   0.0000   0.0000  128.958   9.2173  ?   ?  0.000000 9.217315 
1 1 1   13   27   10 o  153.093   9.3521  271.420   32.665  271.420   32.665   0.0000   0.0000  153.093   9.3521  ?   ?  0.000000 9.352099 
1 1 1   13   27   11 o  198.578   7.4991  454.611   34.077  454.611   34.077   0.0000   0.0000  198.578   7.4991  ?   ?  0.000000 7.499072 
1 1 1   13   27   12 o   45.925   9.5624   25.247   9.7397   25.247   9.7397   0.0000   0.0000   45.925   9.5624  ?   ?  0.000000 9.562441 
1 1 1   13   27   13 o   90.804   7.3032   95.531   15.075   95.531   15.075   0.0000   0.0000   90.804   7.3032  ?   ?  0.000000 7.303250 
1 1 1   13   27   14 o  234.715   8.0556  635.716   43.280  635.716   43.280   0.0000   0.0000  234.715   8.0556  ?   ?  0.000000 8.055557 
1 1 1   13   27   15 o  278.574   8.9098  896.798   56.826  896.798   56.826   0.0000   0.0000  278.574   8.9098  ?   ?  0.000000 8.909758 
1 1 1   13   27   16 o  391.864   15.778  1804.84  141.450  1804.84  141.450   0.0000   0.0000  391.864   15.778  ?   ?  0.000000 15.77819 
1 1 1   13   27   17 o  171.441   11.082  342.439   43.322  342.439   43.322   0.0000   0.0000  171.441   11.082  ?   ?  0.000000 11.08212 
1 1 1   13   27   18 o  340.975   9.9757  1347.89   77.893  1347.89   77.893   0.0000   0.0000  340.975   9.9757  ?   ?  0.000000 9.975725 
1 1 1   13   27   19 o   13.414   5.9276  -1.1621   3.5820  -1.1621   3.5820   0.0000   0.0000   13.414   5.9276  ?   ?  0.000000 5.927592 
1 1 1   13   27   20 o  179.174   7.1566  370.784   29.336  370.784   29.336   0.0000   0.0000  179.174   7.1566  ?   ?  0.000000 7.156574 
1 1 1   13   27   22 o  207.204   7.5246  496.363   35.683  496.363   35.683   0.0000   0.0000  207.204   7.5246  ?   ?  0.000000 7.524565 
1 1 1   13   27   23 o   67.474   6.5900   52.980   10.064   52.980   10.064   0.0000   0.0000   67.474   6.5900  ?   ?  0.000000 6.589954 
1 1 1   13   27   24 o  219.145   10.282  559.994   51.512  559.994   51.512   0.0000   0.0000  219.145   10.282  ?   ?  0.000000 10.28241 
1 1 1   13   27   26 o  115.804   6.3564  155.210   16.810  155.210   16.810   0.0000   0.0000  115.804   6.3564  ?   ?  0.000000 6.356411 
1 1 1   13   27   27 o  266.782   8.3028  826.568   50.717  826.568   50.717   0.0000   0.0000  266.782   8.3028  ?   ?  0.000000 8.302802 
1 1 1   13   27   28 o   30.108   10.773   9.1514   9.4181   9.1514   9.4181   0.0000   0.0000   30.108   10.773  ?   ?  0.000000 10.77288 
1 1 1   13   27   29 o   98.044   8.4694  112.764   18.849  112.764   18.849   0.0000   0.0000   98.044   8.4694  ?   ?  0.000000 8.469427 
1 1 1   13   27   30 o   56.753   9.9907   38.917   12.524   38.917   12.524   0.0000   0.0000   56.753   9.9907  ?   ?  0.000000 9.990702 
1 1 1   13   27   31 o   85.639   8.6639   86.832   16.775   86.832   16.775   0.0000   0.0000   85.639   8.6639  ?   ?  0.000000 8.663936 
1 1 1   13   27   32 o   42.479   9.0337   22.061   8.5262   22.061   8.5262   0.0000   0.0000   42.479   9.0337  ?   ?  0.000000 9.033742 
1 1 1   13   28    0 o  161.198   7.0804  299.808   26.101  299.808   26.101   0.0000   0.0000  161.198   7.0804  ?   ?  0.000000 7.080442 
1 1 1   13   28    1 o   94.874   7.0254  104.196   15.172  104.196   15.172   0.0000   0.0000   94.874   7.0254  ?   ?  0.000000 7.025443 
1 1 1   13   28    2 o  305.304   13.663  1088.17   95.384  1088.17   95.384   0.0000   0.0000  305.304   13.663  ?   ?  0.000000 13.66299 
1 1 1   13   28    3 o  338.600   14.483  1340.48  112.158  1340.48  112.158   0.0000   0.0000  338.600   14.483  ?   ?  0.000000 14.48260 
1 1 1   13   28    4 o   95.140   7.7974  104.982   16.857  104.982   16.857   0.0000   0.0000   95.140   7.7974  ?   ?  0.000000 7.797361 
1 1 1   13   28    5 o   55.144   10.325   36.288   12.573   36.288   12.573   0.0000   0.0000   55.144   10.325  ?   ?  0.000000 10.32495 
1 1 1   13   28    6 o  118.912   7.5395  163.505   20.447  163.505   20.447   0.0000   0.0000  118.912   7.5395  ?   ?  0.000000 7.539476 
1 1 1   13   28    7 o  140.936   7.6174  229.459   24.519  229.459   24.519   0.0000   0.0000  140.936   7.6174  ?   ?  0.000000 7.617393 
1 1 1   13   28    8 o  199.423   7.7195  458.861   35.224  458.861   35.224   0.0000   0.0000  199.423   7.7195  ?   ?  0.000000 7.719467 
1 1 1   13   28    9 o  271.033   8.6022  848.260   53.380  848.260   53.380   0.0000   0.0000  271.033   8.6022  ?   ?  0.000000 8.602166 
1 1 1   13   28   10 o  270.024   11.507  847.003   71.066  847.003   71.066   0.0000   0.0000  270.024   11.507  ?   ?  0.000000 11.50691 
1 1 1   13   28   11 o   45.852   12.918   25.128   14.155   25.128   14.155   0.0000   0.0000   45.852   12.918  ?   ?  0.000000 12.91759 
1 1 1   13   28   12 o  180.449   7.4831  375.830   30.888  375.830   30.888   0.0000   0.0000  180.449   7.4831  ?   ?  0.000000 7.483138 
1 1 1   13   28   13 o  216.739   7.8710  542.411   39.043  542.411   39.043   0.0000   0.0000  216.739   7.8710  ?   ?  0.000000 7.870979 
1 1 1   13   28   14 o  148.222   7.0753  253.677   23.972  253.677   23.972   0.0000   0.0000  148.222   7.0753  ?   ?  0.000000 7.075307 
1 1 1   13   28   15 f  212.740   7.8379  522.840   38.160  522.840   38.160   0.0000   0.0000  212.740   7.8379  ?   ?  0.000000 7.837949 
1 1 1   13   28   16 o   80.338   11.529   76.523   20.625   76.523   20.625   0.0000   0.0000   80.338   11.529  ?   ?  0.000000 11.52896 
1 1 1   13   28   17 o  144.463   10.791  243.746   35.477  243.746   35.477   0.0000   0.0000  144.463   10.791  ?   ?  0.000000 10.79051 
1 1 1   13   28   18 o   99.846   10.727  117.138   24.170  117.138   24.170   0.0000   0.0000   99.846   10.727  ?   ?  0.000000 10.72749 
1 1 1   13   28   19 o  163.817   9.3884  312.014   35.110  312.014   35.110   0.0000   0.0000  163.817   9.3884  ?   ?  0.000000 9.388354 
1 1 1   13   28   21 o  151.552   6.7494  265.421   23.390  265.421   23.390   0.0000   0.0000  151.552   6.7494  ?   ?  0.000000 6.749433 
1 1 1   13   28   22 o   90.142   6.4868   94.172   13.315   94.172   13.315   0.0000   0.0000   90.142   6.4868  ?   ?  0.000000 6.486767 
1 1 1   13   28   23 o   32.719   7.8582   12.878   5.8200   12.878   5.8200   0.0000   0.0000   32.719   7.8582  ?   ?  0.000000 7.858246 
1 1 1   13   28   24 o   90.990   8.1805   96.677   16.882   96.677   16.882   0.0000   0.0000   90.990   8.1805  ?   ?  0.000000 8.180503 
1 1 1   13   28   25 o  221.581   10.248  574.282   51.915  574.282   51.915   0.0000   0.0000  221.581   10.248  ?   ?  0.000000 10.24805 
1 1 1   13   28   26 o  281.840   8.6836  924.135   56.038  924.135   56.038   0.0000   0.0000  281.840   8.6836  ?   ?  0.000000 8.683595 
1 1 1   13   28   27 o   87.211   10.623   90.461   20.801   90.461   20.801   0.0000   0.0000   87.211   10.623  ?   ?  0.000000 10.62341 
1 1 1   13   28   28 o   65.794   6.9581   50.726   10.336   50.726   10.336   0.0000   0.0000   65.794   6.9581  ?   ?  0.000000 6.958075 
1 1 1   13   28   29 o  152.641   10.008  275.460   34.826  275.460   34.826   0.0000   0.0000  152.641   10.008  ?   ?  0.000000 10.00764 
1 1 1   13   28   30 o   50.729   10.122   31.452   11.359   31.452   11.359   0.0000   0.0000   50.729   10.122  ?   ?  0.000000 10.12213 
1 1 1   13   29    0 o   26.939   9.1429   7.7745   6.7345   7.7745   6.7345   0.0000   0.0000   26.939   9.1429  ?   ?  0.000000 9.142867 
1 1 1   13   29    1 o   64.894   7.5965   49.217   11.087   49.217   11.087   0.0000   0.0000   64.894   7.5965  ?   ?  0.000000 7.596514 
1 1 1   13   29    2 o  234.548   8.0995  635.610   43.485  635.610   43.485   0.0000   0.0000  234.548   8.0995  ?   ?  0.000000 8.099492 
1 1 1   13   29    3 o  186.605   12.022  406.607   51.154  406.607   51.154   0.0000   0.0000  186.605   12.022  ?   ?  0.000000 12.02199 
1 1 1   13   29    4 o  263.575   12.974  811.640   78.155  811.640   78.155   0.0000   0.0000  263.575   12.974  ?   ?  0.000000 12.97441 
1 1 1   13   29    5 o  151.790   7.4519  266.187   25.851  266.187   25.851   0.0000   0.0000  151.790   7.4519  ?   ?  0.000000 7.451914 
1 1 1   13   29    6 o  124.351   7.4011  178.831   21.003  178.831   21.003   0.0000   0.0000  124.351   7.4011  ?   ?  0.000000 7.401116 
1 1 1   13   29    7 o  257.976   8.4034  769.042   49.631  769.042   49.631   0.0000   0.0000  257.976   8.4034  ?   ?  0.000000 8.403358 
1 1 1   13   29    8 o  169.828   7.5169  333.126   29.192  333.126   29.192   0.0000   0.0000  169.828   7.5169  ?   ?  0.000000 7.516865 
1 1 1   13   29    9 o  234.525   8.2898  635.698   44.499  635.698   44.499   0.0000   0.0000  234.525   8.2898  ?   ?  0.000000 8.289810 
1 1 1   13   29   10 o  111.344   7.3691  143.532   18.704  143.532   18.704   0.0000   0.0000  111.344   7.3691  ?   ?  0.000000 7.369145 
1 1 1   13   29   11 o  147.029   9.2145  251.018   30.902  251.018   30.902   0.0000   0.0000  147.029   9.2145  ?   ?  0.000000 9.214527 
1 1 1   13   29   12 o   70.786   10.051   59.195   15.852   59.195   15.852   0.0000   0.0000   70.786   10.051  ?   ?  0.000000 10.05091 
1 1 1   13   29   13 o   49.832   10.139   29.816   11.188   29.816   11.188   0.0000   0.0000   49.832   10.139  ?   ?  0.000000 10.13921 
1 1 1   13   29   14 o  224.931   7.9004  584.935   40.675  584.935   40.675   0.0000   0.0000  224.931   7.9004  ?   ?  0.000000 7.900382 
1 1 1   13   29   15 o   40.876   9.9961   20.151   9.2879   20.151   9.2879   0.0000   0.0000   40.876   9.9961  ?   ?  0.000000 9.996119 
1 1 1   13   29   16 o   85.571   7.0436   85.021   13.695   85.021   13.695   0.0000   0.0000   85.571   7.0436  ?   ?  0.000000 7.043586 
1 1 1   13   29   17 o  155.436   11.063  282.741   39.162  282.741   39.162   0.0000   0.0000  155.436   11.063  ?   ?  0.000000 11.06270 
1 1 1   13   29   18 o  236.464   12.330  655.901   66.607  655.901   66.607   0.0000   0.0000  236.464   12.330  ?   ?  0.000000 12.32985 
1 1 1   13   29   20 o  107.956   6.8643  135.034   16.900  135.034   16.900   0.0000   0.0000  107.956   6.8643  ?   ?  0.000000 6.864310 
1 1 1   13   29   21 o   60.725   6.7962   43.085   9.2988   43.085   9.2988   0.0000   0.0000   60.725   6.7962  ?   ?  0.000000 6.796211 
1 1 1   13   29   22 o  114.957   6.5315  153.004   17.142  153.004   17.142   0.0000   0.0000  114.957   6.5315  ?   ?  0.000000 6.531501 
1 1 1   13   29   23 o   19.447   7.2942   3.2526   4.3976   3.2526   4.3976   0.0000   0.0000   19.447   7.2942  ?   ?  0.000000 7.294170 
1 1 1   13   29   24 o   29.882   8.9740   10.493   6.6392   10.493   6.6392   0.0000   0.0000   29.882   8.9740  ?   ?  0.000000 8.973971 
1 1 1   13   29   25 o  183.957   9.5539  395.885   40.152  395.885   40.152   0.0000   0.0000  183.957   9.5539  ?   ?  0.000000 9.553929 
1 1 1   13   29   26 o  153.428   6.8694  273.193   24.100  273.193   24.100   0.0000   0.0000  153.428   6.8694  ?   ?  0.000000 6.869365 
1 1 1   13   29   27 o   97.781   10.504  113.789   23.178  113.789   23.178   0.0000   0.0000   97.781   10.504  ?   ?  0.000000 10.50432 
1 1 1   13   29   28 o  238.776   11.885  681.538   64.849  681.538   64.849   0.0000   0.0000  238.776   11.885  ?   ?  0.000000 11.88455 
1 1 1   13   29   29 o  100.697   9.6899  120.861   22.093  120.861   22.093   0.0000   0.0000  100.697   9.6899  ?   ?  0.000000 9.689933 
1 1 1   13   29   30 o   53.710   6.1605   33.976   7.4481   33.976   7.4481   0.0000   0.0000   53.710   6.1605  ?   ?  0.000000 6.160525 
1 1 1   13   30    0 o  207.231   7.5535  496.564   35.824  496.564   35.824   0.0000   0.0000  207.231   7.5535  ?   ?  0.000000 7.553492 
1 1 1   13   30    1 o  136.511   7.2437  215.623   22.588  215.623   22.588   0.0000   0.0000  136.511   7.2437  ?   ?  0.000000 7.243700 
1 1 1   13   30    2 o  192.860   7.6736  430.134   33.859  430.134   33.859   0.0000   0.0000  192.860   7.6736  ?   ?  0.000000 7.673649 
1 1 1   13   30    3 o  108.751   7.4764  137.121   18.526  137.121   18.526   0.0000   0.0000  108.751   7.4764  ?   ?  0.000000 7.476411 
1 1 1   13   30    4 o   37.832   15.180   8.5393   20.062   8.5393   20.062   0.0000   0.0000   37.832   15.180  ?   ?  0.000000 15.17955 
1 1 1   13   30    5 o   65.991   15.965   53.424   23.887   53.424   23.887   0.0000   0.0000   65.991   15.965  ?   ?  0.000000 15.96512 
1 1 1   13   30    6 o  211.245   7.9890  516.123   38.619  516.123   38.619   0.0000   0.0000  211.245   7.9890  ?   ?  0.000000 7.989029 
1 1 1   13   30    7 f  141.220   7.5871  230.819   24.472  230.819   24.472   0.0000   0.0000  141.220   7.5871  ?   ?  0.000000 7.587072 
1 1 1   13   30    8 o  163.443   7.5394  308.940   28.173  308.940   28.173   0.0000   0.0000  163.443   7.5394  ?   ?  0.000000 7.539406 
1 1 1   13   30    9 o  112.456   7.6605  146.652   19.631  146.652   19.631   0.0000   0.0000  112.456   7.6605  ?   ?  0.000000 7.660472 
1 1 1   13   30   10 o  253.804   8.4915  745.764   49.337  745.764   49.337   0.0000   0.0000  253.804   8.4915  ?   ?  0.000000 8.491499 
1 1 1   13   30   11 o  197.217   7.6283  449.772   34.423  449.772   34.423   0.0000   0.0000  197.217   7.6283  ?   ?  0.000000 7.628298 
1 1 1   13   30   12 o  192.924   9.9074  433.141   43.671  433.141   43.671   0.0000   0.0000  192.924   9.9074  ?   ?  0.000000 9.907406 
1 1 1   13   30   13 o  296.495   12.139  1028.94   82.335  1028.94   82.335   0.0000   0.0000  296.495   12.139  ?   ?  0.000000 12.13908 
1 1 1   13   30   14 o  151.370   7.2766  265.122   25.176  265.122   25.176   0.0000   0.0000  151.370   7.2766  ?   ?  0.000000 7.276565 
1 1 1   13   30   15 o  252.019   8.4513  736.066   48.758  736.066   48.758   0.0000   0.0000  252.019   8.4513  ?   ?  0.000000 8.451324 
1 1 1   13   30   16 f  172.999   7.3600  346.334   29.123  346.334   29.123   0.0000   0.0000  172.999   7.3600  ?   ?  0.000000 7.360044 
1 1 1   13   30   17 o   76.855   7.4526   68.881   12.966   68.881   12.966   0.0000   0.0000   76.855   7.4526  ?   ?  0.000000 7.452641 
1 1 1   13   30   19 o  116.205   11.023  159.072   29.013  159.072   29.013   0.0000   0.0000  116.205   11.023  ?   ?  0.000000 11.02282 
1 1 1   13   30   20 o   26.496   9.6972   6.6229   7.6866   6.6229   7.6866   0.0000   0.0000   26.496   9.6972  ?   ?  0.000000 9.697184 
1 1 1   13   30   21 o   80.683   6.5421   75.657   11.997   75.657   11.997   0.0000   0.0000   80.683   6.5421  ?   ?  0.000000 6.542144 
1 1 1   13   30   22 o   79.996   6.4071   74.376   11.652   74.376   11.652   0.0000   0.0000   79.996   6.4071  ?   ?  0.000000 6.407102 
1 1 1   13   30   23 o  138.744   6.7041  223.096   21.260  223.096   21.260   0.0000   0.0000  138.744   6.7041  ?   ?  0.000000 6.704140 
1 1 1   13   30   24 o   89.762   7.1815   93.947   14.654   93.947   14.654   0.0000   0.0000   89.762   7.1815  ?   ?  0.000000 7.181457 
1 1 1   13   30   25 o  161.377   9.1436  305.379   33.688  305.379   33.688   0.0000   0.0000  161.377   9.1436  ?   ?  0.000000 9.143635 
1 1 1   13   30   26 o   33.596   9.5490   13.599   7.7003   13.599   7.7003   0.0000   0.0000   33.596   9.5490  ?   ?  0.000000 9.549024 
1 1 1   13   30   27 o  134.244   6.5943  209.803   20.232  209.803   20.232   0.0000   0.0000  134.244   6.5943  ?   ?  0.000000 6.594279 
1 1 1   13   30   28 o   23.430   8.1605   5.8100   5.3758   5.8100   5.3758   0.0000   0.0000   23.430   8.1605  ?   ?  0.000000 8.160524 
1 1 1   13   31    0 o  183.708   9.5193  393.221   39.953  393.221   39.953   0.0000   0.0000  183.708   9.5193  ?   ?  0.000000 9.519291 
1 1 1   13   31    1 o  122.195   7.7917  173.387   21.713  173.387   21.713   0.0000   0.0000  122.195   7.7917  ?   ?  0.000000 7.791676 
1 1 1   13   31    2 o  342.363   9.9188  1364.04   77.765  1364.04   77.765   0.0000   0.0000  342.363   9.9188  ?   ?  0.000000 9.918766 
1 1 1   13   31    3 o   96.247   7.6806  107.746   16.806  107.746   16.806   0.0000   0.0000   96.247   7.6806  ?   ?  0.000000 7.680585 
1 1 1   13   31    4 o  112.344   7.5618  146.489   19.361  146.489   19.361   0.0000   0.0000  112.344   7.5618  ?   ?  0.000000 7.561808 
1 1 1   13   31    5 o  121.485   12.704  174.772   34.858  174.772   34.858   0.0000   0.0000  121.485   12.704  ?   ?  0.000000 12.70414 
1 1 1   13   31    6 o  241.240   12.905  684.518   71.107  684.518   71.107   0.0000   0.0000  241.240   12.905  ?   ?  0.000000 12.90466 
1 1 1   13   31    7 o  165.655   7.5588  317.715   28.629  317.715   28.629   0.0000   0.0000  165.655   7.5588  ?   ?  0.000000 7.558796 
1 1 1   13   31    8 o  107.910   7.6684  135.240   18.846  135.240   18.846   0.0000   0.0000  107.910   7.6684  ?   ?  0.000000 7.668361 
1 1 1   13   31    9 o  146.264   7.3139  247.679   24.446  247.679   24.446   0.0000   0.0000  146.264   7.3139  ?   ?  0.000000 7.313929 
1 1 1   13   31   10 o  152.341   7.4343  268.747   25.885  268.747   25.885   0.0000   0.0000  152.341   7.4343  ?   ?  0.000000 7.434314 
1 1 1   13   31   11 o  128.689   7.2315  191.860   21.248  191.860   21.248   0.0000   0.0000  128.689   7.2315  ?   ?  0.000000 7.231455 
1 1 1   13   31   12 o  160.040   7.4529  296.612   27.268  296.612   27.268   0.0000   0.0000  160.040   7.4529  ?   ?  0.000000 7.452879 
1 1 1   13   31   13 o   94.245   9.5617  104.221   20.372  104.221   20.372   0.0000   0.0000   94.245   9.5617  ?   ?  0.000000 9.561669 
1 1 1   13   31   14 o   94.058   9.4593  103.788   20.120  103.788   20.120   0.0000   0.0000   94.058   9.4593  ?   ?  0.000000 9.459322 
1 1 1   13   31   15 o  199.422   7.7198  460.760   35.225  460.760   35.225   0.0000   0.0000  199.422   7.7198  ?   ?  0.000000 7.719778 
1 1 1   13   31   16 o  278.380   9.0456  900.783   57.650  900.783   57.650   0.0000   0.0000  278.380   9.0456  ?   ?  0.000000 9.045558 
1 1 1   13   31   18 o  110.287   7.0912  141.187   17.834  141.187   17.834   0.0000   0.0000  110.287   7.0912  ?   ?  0.000000 7.091246 
1 1 1   13   31   19 o   27.507   10.712   5.5944   9.7219   5.5944   9.7219   0.0000   0.0000   27.507   10.712  ?   ?  0.000000 10.71245 
1 1 1   13   31   20 o   90.164   11.155   96.734   22.566   96.734   22.566   0.0000   0.0000   90.164   11.155  ?   ?  0.000000 11.15524 
1 1 1   13   31   21 o   88.218   7.0664   90.654   14.171   90.654   14.171   0.0000   0.0000   88.218   7.0664  ?   ?  0.000000 7.066385 
1 1 1   13   31   22 o  180.800   7.1524  379.320   29.587  379.320   29.587   0.0000   0.0000  180.800   7.1524  ?   ?  0.000000 7.152443 
1 1 1   13   31   23 o  174.917   7.3583  355.762   29.440  355.762   29.440   0.0000   0.0000  174.917   7.3583  ?   ?  0.000000 7.358298 
1 1 1   13   31   24 o   50.742   8.2745   30.765   9.2939   30.765   9.2939   0.0000   0.0000   50.742   8.2745  ?   ?  0.000000 8.274549 
1 1 1   13   31   25 o   49.363   9.7207   29.623   10.608   29.623   10.608   0.0000   0.0000   49.363   9.7207  ?   ?  0.000000 9.720658 
1 1 1   13   31   26 o   28.692   8.7924   9.7187   6.3291   9.7187   6.3291   0.0000   0.0000   28.692   8.7924  ?   ?  0.000000 8.792403 
1 1 1   13   31   27 o   42.470   7.8243   21.781   7.3372   21.781   7.3372   0.0000   0.0000   42.470   7.8243  ?   ?  0.000000 7.824293 
1 1 1   13   31   28 o   41.753   7.5877   21.073   6.9953   21.073   6.9953   0.0000   0.0000   41.753   7.5877  ?   ?  0.000000 7.587720 
1 1 1   13   31   29 o   29.615   10.272   9.7578   8.5132   9.7578   8.5132   0.0000   0.0000   29.615   10.272  ?   ?  0.000000 10.27202 
1 1 1   13   32    0 o  155.531   7.7753  280.890   27.635  280.890   27.635   0.0000   0.0000  155.531   7.7753  ?   ?  0.000000 7.775293 
1 1 1   13   32    1 o  110.391   9.8038  143.044   24.552  143.044   24.552   0.0000   0.0000  110.391   9.8038  ?   ?  0.000000 9.803761 
1 1 1   13   32    2 o  105.526   10.348  131.114   24.710  131.114   24.710   0.0000   0.0000  105.526   10.348  ?   ?  0.000000 10.34754 
1 1 1   13   32    3 o  117.883   7.4911  161.396   20.139  161.396   20.139   0.0000   0.0000  117.883   7.4911  ?   ?  0.000000 7.491059 
1 1 1   13   32    4 o  106.740   7.7325  132.542   18.793  132.542   18.793   0.0000   0.0000  106.740   7.7325  ?   ?  0.000000 7.732495 
1 1 1   13   32    5 o  143.456   7.4683  238.653   24.476  238.653   24.476   0.0000   0.0000  143.456   7.4683  ?   ?  0.000000 7.468326 
1 1 1   13   32    6 f  137.794   12.477  224.775   38.986  224.775   38.986   0.0000   0.0000  137.794   12.477  ?   ?  0.000000 12.47696 
1 1 1   13   32    7 o   85.915   13.679   89.094   26.038   89.094   26.038   0.0000   0.0000   85.915   13.679  ?   ?  0.000000 13.67853 
1 1 1   13   32    8 o  113.419   7.4940  149.415   19.376  149.415   19.376   0.0000   0.0000  113.419   7.4940  ?   ?  0.000000 7.494020 
1 1 1   13   32    9 o  251.312   8.3734  732.946   48.173  732.946   48.173   0.0000   0.0000  251.312   8.3734  ?   ?  0.000000 8.373364 
1 1 1   13   32   10 o   75.043   8.8627   66.247   14.953   66.247   14.953   0.0000   0.0000   75.043   8.8627  ?   ?  0.000000 8.862681 
1 1 1   13   32   11 f   75.518   8.7743   67.050   14.908   67.050   14.908   0.0000   0.0000   75.518   8.7743  ?   ?  0.000000 8.774310 
1 1 1   13   32   12 o   58.904   9.9274   41.472   12.929   41.472   12.929   0.0000   0.0000   58.904   9.9274  ?   ?  0.000000 9.927423 
1 1 1   13   32   13 o   48.704   11.114   28.823   12.134   28.823   12.134   0.0000   0.0000   48.704   11.114  ?   ?  0.000000 11.11418 
1 1 1   13   32   14 o   63.686   11.092   48.754   15.605   48.754   15.605   0.0000   0.0000   63.686   11.092  ?   ?  0.000000 11.09162 
1 1 1   13   32   15 o  107.740   9.1907  135.973   22.483  135.973   22.483   0.0000   0.0000  107.740   9.1907  ?   ?  0.000000 9.190732 
1 1 1   13   32   17 o  173.734   7.4822  350.282   29.730  350.282   29.730   0.0000   0.0000  173.734   7.4822  ?   ?  0.000000 7.482225 
1 1 1   13   32   18 o   46.380   9.9787   26.073   10.295   26.073   10.295   0.0000   0.0000   46.380   9.9787  ?   ?  0.000000 9.978700 
1 1 1   13   32   19 o   90.897   7.1882   96.300   14.857   96.300   14.857   0.0000   0.0000   90.897   7.1882  ?   ?  0.000000 7.188248 
1 1 1   13   32   20 o   38.301   12.452   16.934   12.524   16.934   12.524   0.0000   0.0000   38.301   12.452  ?   ?  0.000000 12.45227 
1 1 1   13   32   21 o   92.407   6.9343   99.523   14.582   99.523   14.582   0.0000   0.0000   92.407   6.9343  ?   ?  0.000000 6.934309 
1 1 1   13   32   22 o  174.582   7.2369  354.669   28.901  354.669   28.901   0.0000   0.0000  174.582   7.2369  ?   ?  0.000000 7.236910 
1 1 1   13   32   23 o   95.851   6.8831  107.251   15.024  107.251   15.024   0.0000   0.0000   95.851   6.8831  ?   ?  0.000000 6.883061 
1 1 1   13   32   24 o   37.507   9.1088   17.192   7.7529   17.192   7.7529   0.0000   0.0000   37.507   9.1088  ?   ?  0.000000 9.108774 
1 1 1   13   32   25 o   86.196   8.2843   88.012   16.168   88.012   16.168   0.0000   0.0000   86.196   8.2843  ?   ?  0.000000 8.284283 
1 1 1   13   32   26 o   76.306   6.7609   68.501   11.704   68.501   11.704   0.0000   0.0000   76.306   6.7609  ?   ?  0.000000 6.760892 
1 1 1   13   32   27 o   39.651   8.0115   19.178   7.0314   19.178   7.0314   0.0000   0.0000   39.651   8.0115  ?   ?  0.000000 8.011488 
1 1 1   13   32   28 o   56.110   9.1089   38.475   11.315   38.475   11.315   0.0000   0.0000   56.110   9.1089  ?   ?  0.000000 9.108881 
1 1 1   13   32   29 o   24.539   9.5439   4.9571   7.7086   4.9571   7.7086   0.0000   0.0000   24.539   9.5439  ?   ?  0.000000 9.543904 
1 1 1   13   33    0 o   55.164   11.804   37.132   14.476   37.132   14.476   0.0000   0.0000   55.164   11.804  ?   ?  0.000000 11.80368 
1 1 1   13   33    1 o  198.880   8.0144  459.756   36.465  459.756   36.465   0.0000   0.0000  198.880   8.0144  ?   ?  0.000000 8.014432 
1 1 1   13   33    2 o  110.673   9.8629  144.069   24.761  144.069   24.761   0.0000   0.0000  110.673   9.8629  ?   ?  0.000000 9.862910 
1 1 1   13   33    3 o   45.220   13.620   24.556   15.276   24.556   15.276   0.0000   0.0000   45.220   13.620  ?   ?  0.000000 13.61968 
1 1 1   13   33    4 o   66.813   9.6198   53.052   14.310   53.052   14.310   0.0000   0.0000   66.813   9.6198  ?   ?  0.000000 9.619836 
1 1 1   13   33    5 o   72.575   9.2982   62.280   15.115   62.280   15.115   0.0000   0.0000   72.575   9.2982  ?   ?  0.000000 9.298182 
1 1 1   13   33    6 o  116.551   7.6394  158.019   20.299  158.019   20.299   0.0000   0.0000  116.551   7.6394  ?   ?  0.000000 7.639386 
1 1 1   13   33    7 o  250.600   8.4465  729.983   48.455  729.983   48.455   0.0000   0.0000  250.600   8.4465  ?   ?  0.000000 8.446512 
1 1 1   13   33    8 o  212.208   12.998  533.816   62.931  533.816   62.931   0.0000   0.0000  212.208   12.998  ?   ?  0.000000 12.99840 
1 1 1   13   33    9 o   74.407   8.5953   65.128   14.392   65.128   14.392   0.0000   0.0000   74.407   8.5953  ?   ?  0.000000 8.595318 
1 1 1   13   33   10 o   35.376   11.749   14.039   11.126   14.039   11.126   0.0000   0.0000   35.376   11.749  ?   ?  0.000000 11.74942 
1 1 1   13   33   11 o   64.687   9.3384   49.686   13.448   49.686   13.448   0.0000   0.0000   64.687   9.3384  ?   ?  0.000000 9.338423 
1 1 1   13   33   12 o  152.553   7.5486  270.264   26.317  270.264   26.317   0.0000   0.0000  152.553   7.5486  ?   ?  0.000000 7.548580 
1 1 1   13   33   13 o  181.860   7.6051  383.959   31.636  383.959   31.636   0.0000   0.0000  181.860   7.6051  ?   ?  0.000000 7.605071 
1 1 1   13   33   14 o  185.211   7.5526  398.273   32.000  398.273   32.000   0.0000   0.0000  185.211   7.5526  ?   ?  0.000000 7.552577 
1 1 1   13   33   16 o  130.630   7.1897  198.333   21.447  198.333   21.447   0.0000   0.0000  130.630   7.1897  ?   ?  0.000000 7.189656 
1 1 1   13   33   17 o   97.450   7.2203  110.681   16.015  110.681   16.015   0.0000   0.0000   97.450   7.2203  ?   ?  0.000000 7.220335 
1 1 1   13   33   18 o  127.705   7.1684  189.698   20.902  189.698   20.902   0.0000   0.0000  127.705   7.1684  ?   ?  0.000000 7.168380 
1 1 1   13   33   19 o   29.440   9.7933   9.6849   7.7292   9.6849   7.7292   0.0000   0.0000   29.440   9.7933  ?   ?  0.000000 9.793305 
1 1 1   13   33   20 o  133.648   11.479  213.294   34.829  213.294   34.829   0.0000   0.0000  133.648   11.479  ?   ?  0.000000 11.47895 
1 1 1   13   33   21 o  151.853   12.647  278.102   43.626  278.102   43.626   0.0000   0.0000  151.853   12.647  ?   ?  0.000000 12.64670 
1 1 1   13   33   22 o   26.546   10.123   6.0113   8.5533   6.0113   8.5533   0.0000   0.0000   26.546   10.123  ?   ?  0.000000 10.12350 
1 1 1   13   33   23 o  115.044   6.9566  154.851   18.261  154.851   18.261   0.0000   0.0000  115.044   6.9566  ?   ?  0.000000 6.956591 
1 1 1   13   33   24 f  114.160   6.7320  152.596   17.540  152.596   17.540   0.0000   0.0000  114.160   6.7320  ?   ?  0.000000 6.732027 
1 1 1   13   33   25 o  108.202   6.7484  137.472   16.656  137.472   16.656   0.0000   0.0000  108.202   6.7484  ?   ?  0.000000 6.748395 
1 1 1   13   33   27 o   25.438   9.4479   6.3034   7.3421   6.3034   7.3421   0.0000   0.0000   25.438   9.4479  ?   ?  0.000000 9.447916 
1 1 1   13   33   28 o   60.940   8.8072   45.403   11.947   45.403   11.947   0.0000   0.0000   60.940   8.8072  ?   ?  0.000000 8.807204 
1 1 1   13   34    0 o  156.053   7.8193  283.691   27.884  283.691   27.884   0.0000   0.0000  156.053   7.8193  ?   ?  0.000000 7.819293 
1 1 1   13   34    1 o   46.428   12.676   26.424   13.868   26.424   13.868   0.0000   0.0000   46.428   12.676  ?   ?  0.000000 12.67632 
1 1 1   13   34    2 o  182.166   7.8987  386.215   32.907  386.215   32.907   0.0000   0.0000  182.166   7.8987  ?   ?  0.000000 7.898679 
1 1 1   13   34    3 o  129.454   9.6132  196.886   28.325  196.886   28.325   0.0000   0.0000  129.454   9.6132  ?   ?  0.000000 9.613199 
1 1 1   13   34    4 o   68.608   11.775   56.953   17.852   56.953   17.852   0.0000   0.0000   68.608   11.775  ?   ?  0.000000 11.77455 
1 1 1   13   34    5 o   92.614   8.4743  100.585   17.793  100.585   17.793   0.0000   0.0000   92.614   8.4743  ?   ?  0.000000 8.474327 
1 1 1   13   34    6 o   32.868   11.892   10.775   11.513   10.775   11.513   0.0000   0.0000   32.868   11.892  ?   ?  0.000000 11.89180 
1 1 1   13   34    7 o  189.967   7.7222  419.436   33.559  419.436   33.559   0.0000   0.0000  189.967   7.7222  ?   ?  0.000000 7.722176 
1 1 1   13   34    8 o   94.425   8.4227  104.489   18.041  104.489   18.041   0.0000   0.0000   94.425   8.4227  ?   ?  0.000000 8.422689 
1 1 1   13   34    9 o   56.305   18.247   38.382   26.903   38.382   26.903   0.0000   0.0000   56.305   18.247  ?   ?  0.000000 18.24680 
1 1 1   13   34   10 o   39.278   16.195   7.4136   23.584   7.4136   23.584   0.0000   0.0000   39.278   16.195  ?   ?  0.000000 16.19495 
1 1 1   13   34   11 o  221.062   8.1465  568.884   41.213  568.884   41.213   0.0000   0.0000  221.062   8.1465  ?   ?  0.000000 8.146461 
1 1 1   13   34   12 o  124.490   7.6198  180.550   21.642  180.550   21.642   0.0000   0.0000  124.490   7.6198  ?   ?  0.000000 7.619818 
1 1 1   13   34   13 f   85.958   8.2137   86.728   15.989   86.728   15.989   0.0000   0.0000   85.958   8.2137  ?   ?  0.000000 8.213742 
1 1 1   13   34   14 o   82.281   15.668   84.301   28.476   84.301   28.476   0.0000   0.0000   82.281   15.668  ?   ?  0.000000 15.66841 
1 1 1   13   34   15 o   74.617   10.133   66.464   16.886   66.464   16.886   0.0000   0.0000   74.617   10.133  ?   ?  0.000000 10.13329 
1 1 1   13   34   16 o  105.902   9.1193  132.079   21.924  132.079   21.924   0.0000   0.0000  105.902   9.1193  ?   ?  0.000000 9.119279 
1 1 1   13   34   17 o  137.554   7.2611  220.456   22.816  220.456   22.816   0.0000   0.0000  137.554   7.2611  ?   ?  0.000000 7.261113 
1 1 1   13   34   18 o   45.941   9.8306   25.742   10.040   25.742   10.040   0.0000   0.0000   45.941   9.8306  ?   ?  0.000000 9.830588 
1 1 1   13   34   19 o  133.159   7.3339  207.117   22.301  207.117   22.301   0.0000   0.0000  133.159   7.3339  ?   ?  0.000000 7.333920 
1 1 1   13   34   20 o  159.554   7.4696  297.754   27.246  297.754   27.246   0.0000   0.0000  159.554   7.4696  ?   ?  0.000000 7.469580 
1 1 1   13   34   21 o   50.018   16.240   31.227   21.305   31.227   21.305   0.0000   0.0000   50.018   16.240  ?   ?  0.000000 16.24001 
1 1 1   13   34   22 o  153.933   7.2036  277.836   25.350  277.836   25.350   0.0000   0.0000  153.933   7.2036  ?   ?  0.000000 7.203553 
1 1 1   13   34   23 o   39.875   9.2290   19.634   8.2692   19.634   8.2692   0.0000   0.0000   39.875   9.2290  ?   ?  0.000000 9.229015 
1 1 1   13   34   24 o  102.414   6.8445  123.556   15.977  123.556   15.977   0.0000   0.0000  102.414   6.8445  ?   ?  0.000000 6.844502 
1 1 1   13   34   25 o   24.654   8.9558   6.1781   6.5386   6.1781   6.5386   0.0000   0.0000   24.654   8.9558  ?   ?  0.000000 8.955825 
1 1 1   13   34   26 o  111.593   8.5615  149.901   21.735  149.901   21.735   0.0000   0.0000  111.593   8.5615  ?   ?  0.000000 8.561531 
1 1 1   13   34   27 o   58.104   7.1837   40.578   9.3652   40.578   9.3652   0.0000   0.0000   58.104   7.1837  ?   ?  0.000000 7.183728 
1 1 1   13   34   28 o   38.421   11.951   18.977   11.642   18.977   11.642   0.0000   0.0000   38.421   11.951  ?   ?  0.000000 11.95139 
1 1 1   13   34   29 o   48.818   11.715   31.398   12.944   31.398   12.944   0.0000   0.0000   48.818   11.715  ?   ?  0.000000 11.71531 
1 1 1   13   35    0 o   61.962   11.100   46.683   15.188   46.683   15.188   0.0000   0.0000   61.962   11.100  ?   ?  0.000000 11.10037 
1 1 1   13   35    1 f  111.118   8.0382  144.603   20.337  144.603   20.337   0.0000   0.0000  111.118   8.0382  ?   ?  0.000000 8.038175 
1 1 1   13   35    2 o   47.048   12.507   27.304   13.720   27.304   13.720   0.0000   0.0000   47.048   12.507  ?   ?  0.000000 12.50688 
1 1 1   13   35    3 o   86.796   9.0587   89.007   17.759   89.007   17.759   0.0000   0.0000   86.796   9.0587  ?   ?  0.000000 9.058691 
1 1 1   13   35    4 o  277.198   11.879  912.830   75.311  912.830   75.311   0.0000   0.0000  277.198   11.879  ?   ?  0.000000 11.87898 
1 1 1   13   35    5 o  131.050   9.5797  202.258   28.581  202.258   28.581   0.0000   0.0000  131.050   9.5797  ?   ?  0.000000 9.579687 
1 1 1   13   35    6 o   29.596   11.574   6.5523   11.388   6.5523   11.388   0.0000   0.0000   29.596   11.574  ?   ?  0.000000 11.57430 
1 1 1   13   35    7 o   78.414   8.6409   72.571   15.276   72.571   15.276   0.0000   0.0000   78.414   8.6409  ?   ?  0.000000 8.640937 
1 1 1   13   35    8 o   30.905   11.528   8.8385   10.954   8.8385   10.954   0.0000   0.0000   30.905   11.528  ?   ?  0.000000 11.52820 
1 1 1   13   35    9 o  135.594   7.7959  214.580   24.131  214.580   24.131   0.0000   0.0000  135.594   7.7959  ?   ?  0.000000 7.795927 
1 1 1   13   35   10 o  156.269   13.409  294.291   47.572  294.291   47.572   0.0000   0.0000  156.269   13.409  ?   ?  0.000000 13.40902 
1 1 1   13   35   11 o  149.333   13.427  269.032   45.477  269.032   45.477   0.0000   0.0000  149.333   13.427  ?   ?  0.000000 13.42741 
1 1 1   13   35   12 o  176.979   9.7573  368.751   39.434  368.751   39.434   0.0000   0.0000  176.979   9.7573  ?   ?  0.000000 9.757306 
1 1 1   13   35   13 o  147.598   13.115  262.663   43.915  262.663   43.915   0.0000   0.0000  147.598   13.115  ?   ?  0.000000 13.11528 
1 1 1   13   35   14 o  104.427   7.9043  127.809   18.782  127.809   18.782   0.0000   0.0000  104.427   7.9043  ?   ?  0.000000 7.904319 
1 1 1   13   35   15 o   85.859   8.0138   86.765   15.591   86.765   15.591   0.0000   0.0000   85.859   8.0138  ?   ?  0.000000 8.013805 
1 1 1   13   35   17 o  107.715   9.0161  137.356   22.060  137.356   22.060   0.0000   0.0000  107.715   9.0161  ?   ?  0.000000 9.016131 
1 1 1   13   35   18 o   89.229   7.6481   93.760   15.494   93.760   15.494   0.0000   0.0000   89.229   7.6481  ?   ?  0.000000 7.648091 
1 1 1   13   35   19 o   58.141   8.9037   40.738   11.490   40.738   11.490   0.0000   0.0000   58.141   8.9037  ?   ?  0.000000 8.903718 
1 1 1   13   35   20 o   77.003   7.9256   70.415   13.791   70.415   13.791   0.0000   0.0000   77.003   7.9256  ?   ?  0.000000 7.925570 
1 1 1   13   35   21 o   21.840   10.583 -24.9830   16.393 -24.9830   16.393   0.0000   0.0000   21.840   10.583  ?   ?  0.000000 10.58269 
1 1 1   13   35   22 o  139.484   12.698  242.846   40.159  242.846   40.159   0.0000   0.0000  139.484   12.698  ?   ?  0.000000 12.69803 
1 1 1   13   35   23 o   81.949   7.3471   79.861   13.656   79.861   13.656   0.0000   0.0000   81.949   7.3471  ?   ?  0.000000 7.347150 
1 1 1   13   35   24 o   18.370   8.1513  -1.9264   6.8426  -1.9264   6.8426   0.0000   0.0000   18.370   8.1513  ?   ?  0.000000 8.151343 
1 1 1   13   35   25 o  110.785   6.9500  145.762   17.562  145.762   17.562   0.0000   0.0000  110.785   6.9500  ?   ?  0.000000 6.949985 
1 1 1   13   35   26 o   63.398   9.0560   49.628   12.788   49.628   12.788   0.0000   0.0000   63.398   9.0560  ?   ?  0.000000 9.056037 
1 1 1   13   35   27 o   49.614   9.5349   31.077   10.451   31.077   10.451   0.0000   0.0000   49.614   9.5349  ?   ?  0.000000 9.534910 
1 1 1   13   35   29 o   13.074   6.2341  -6.3762   5.1846  -6.3762   5.1846   0.0000   0.0000   13.074   6.2341  ?   ?  0.000000 6.234095 
1 1 1   13   36    0 o  115.124   8.1225  155.733   21.299  155.733   21.299   0.0000   0.0000  115.124   8.1225  ?   ?  0.000000 8.122492 
1 1 1   13   36    1 o   59.584   11.345   43.526   14.930   43.526   14.930   0.0000   0.0000   59.584   11.345  ?   ?  0.000000 11.34451 
1 1 1   13   36    2 o  145.896   7.9403  249.236   26.457  249.236   26.457   0.0000   0.0000  145.896   7.9403  ?   ?  0.000000 7.940324 
1 1 1   13   36    3 f  157.121   7.8351  288.715   28.132  288.715   28.132   0.0000   0.0000  157.121   7.8351  ?   ?  0.000000 7.835080 
1 1 1   13   36    4 o   54.130   11.684   36.133   14.073   36.133   14.073   0.0000   0.0000   54.130   11.684  ?   ?  0.000000 11.68419 
1 1 1   13   36    6 o  104.063   9.6743  128.419   22.815  128.419   22.815   0.0000   0.0000  104.063   9.6743  ?   ?  0.000000 9.674323 
1 1 1   13   36    7 o  103.256   14.678  131.695   33.767  131.695   33.767   0.0000   0.0000  103.256   14.678  ?   ?  0.000000 14.67819 
1 1 1   13   36    8 o  170.981   7.9604  341.806   31.116  341.806   31.116   0.0000   0.0000  170.981   7.9604  ?   ?  0.000000 7.960434 
1 1 1   13   36    9 o  136.226   9.3883  219.030   29.139  219.030   29.139   0.0000   0.0000  136.226   9.3883  ?   ?  0.000000 9.388253 
1 1 1   13   36   10 o   69.465   9.8835   57.915   15.295   57.915   15.295   0.0000   0.0000   69.465   9.8835  ?   ?  0.000000 9.883472 
1 1 1   13   36   12 f  156.233   13.386  297.273   47.480  297.273   47.480   0.0000   0.0000  156.233   13.386  ?   ?  0.000000 13.38559 
1 1 1   13   36   13 o   93.549   7.9926  103.089   16.977  103.089   16.977   0.0000   0.0000   93.549   7.9926  ?   ?  0.000000 7.992597 
1 1 1   13   36   14 o   87.663   8.2478   90.851   16.380   90.851   16.380   0.0000   0.0000   87.663   8.2478  ?   ?  0.000000 8.247751 
1 1 1   13   36   15 o  105.967   7.6565  132.051   18.474  132.051   18.474   0.0000   0.0000  105.967   7.6565  ?   ?  0.000000 7.656476 
1 1 1   13   36   16 o   71.114   8.6610   60.424   13.829   60.424   13.829   0.0000   0.0000   71.114   8.6610  ?   ?  0.000000 8.660998 
1 1 1   13   36   17 o  109.156   9.2078  142.234   22.826  142.234   22.826   0.0000   0.0000  109.156   9.2078  ?   ?  0.000000 9.207767 
1 1 1   13   36   18 f   94.753   9.2349  107.707   19.805  107.707   19.805   0.0000   0.0000   94.753   9.2349  ?   ?  0.000000 9.234852 
1 1 1   13   36   19 o   46.769   10.223   27.264   10.654   27.264   10.654   0.0000   0.0000   46.769   10.223  ?   ?  0.000000 10.22286 
1 1 1   13   36   20 o   58.185   8.7388   41.158   11.296   41.158   11.296   0.0000   0.0000   58.185   8.7388  ?   ?  0.000000 8.738845 
1 1 1   13   36   21 o  127.433   7.1996  192.258   20.947  192.258   20.947   0.0000   0.0000  127.433   7.1996  ?   ?  0.000000 7.199641 
1 1 1   13   36   22 o   26.992   12.329  -7.7309   17.002  -7.7309   17.002   0.0000   0.0000   26.992   12.329  ?   ?  0.000000 12.32948 
1 1 1   13   36   23 o   20.584   8.6959   1.0130   7.0482   1.0130   7.0482   0.0000   0.0000   20.584   8.6959  ?   ?  0.000000 8.695896 
1 1 1   13   36   24 o   70.795   7.7288   60.590   12.340   60.590   12.340   0.0000   0.0000   70.795   7.7288  ?   ?  0.000000 7.728758 
1 1 1   13   36   25 o   23.597   8.9300   5.2794   6.6241   5.2794   6.6241   0.0000   0.0000   23.597   8.9300  ?   ?  0.000000 8.930037 
1 1 1   13   36   26 o   18.764   8.2470  -1.0454   6.8455  -1.0454   6.8455   0.0000   0.0000   18.764   8.2470  ?   ?  0.000000 8.246983 
1 1 1   13   36   27 f   38.333   8.9230   18.761   7.6938   18.761   7.6938   0.0000   0.0000   38.333   8.9230  ?   ?  0.000000 8.923042 
1 1 1   13   36   28 o   29.310   8.5784   10.864   6.1300   10.864   6.1300   0.0000   0.0000   29.310   8.5784  ?   ?  0.000000 8.578374 
1 1 1   13   36   29 o   24.709   9.7209   5.5100   8.0733   5.5100   8.0733   0.0000   0.0000   24.709   9.7209  ?   ?  0.000000 9.720871 
1 1 1   13   37    0 o  127.426   14.389  202.690   41.299  202.690   41.299   0.0000   0.0000  127.426   14.389  ?   ?  0.000000 14.38918 
1 1 1   13   37    1 o   48.462   12.986   29.594   14.718   29.594   14.718   0.0000   0.0000   48.462   12.986  ?   ?  0.000000 12.98593 
1 1 1   13   37    2 o   31.494   12.228   8.2462   12.639   8.2462   12.639   0.0000   0.0000   31.494   12.228  ?   ?  0.000000 12.22844 
1 1 1   13   37    3 o   80.631   9.9537   78.171   18.009   78.171   18.009   0.0000   0.0000   80.631   9.9537  ?   ?  0.000000 9.953707 
1 1 1   13   37    4 o  130.774   7.9064  201.011   23.592  201.011   23.592   0.0000   0.0000  130.774   7.9064  ?   ?  0.000000 7.906402 
1 1 1   13   37    5 o   93.943   8.8294  104.743   18.792  104.743   18.792   0.0000   0.0000   93.943   8.8294  ?   ?  0.000000 8.829436 
1 1 1   13   37    6 o  129.808   9.9016  200.781   29.242  200.781   29.242   0.0000   0.0000  129.808   9.9016  ?   ?  0.000000 9.901556 
1 1 1   13   37    7 o  132.433   9.4750  208.316   28.576  208.316   28.576   0.0000   0.0000  132.433   9.4750  ?   ?  0.000000 9.475019 
1 1 1   13   37    8 o  149.979   7.8375  264.109   26.853  264.109   26.853   0.0000   0.0000  149.979   7.8375  ?   ?  0.000000 7.837532 
1 1 1   13   37    9 o  166.773   7.6253  326.090   29.076  326.090   29.076   0.0000   0.0000  166.773   7.6253  ?   ?  0.000000 7.625283 
1 1 1   13   37   10 o  108.812   9.3673  140.999   23.139  140.999   23.139   0.0000   0.0000  108.812   9.3673  ?   ?  0.000000 9.367275 
1 1 1   13   37   11 o   95.547   16.288  117.336   34.398  117.336   34.398   0.0000   0.0000   95.547   16.288  ?   ?  0.000000 16.28786 
1 1 1   13   37   12 o   61.375   18.315   50.206   27.720   50.206   27.720   0.0000   0.0000   61.375   18.315  ?   ?  0.000000 18.31493 
1 1 1   13   37   13 o   24.191   10.412  -0.1057   10.444  -0.1057   10.444   0.0000   0.0000   24.191   10.412  ?   ?  0.000000 10.41213 
1 1 1   13   37   14 o  150.806   7.6504  267.940   26.362  267.940   26.362   0.0000   0.0000  150.806   7.6504  ?   ?  0.000000 7.650384 
1 1 1   13   37   15 o   63.595   9.1673   49.013   12.979   49.013   12.979   0.0000   0.0000   63.595   9.1673  ?   ?  0.000000 9.167268 
1 1 1   13   37   16 o   55.229   10.449   37.875   12.745   37.875   12.745   0.0000   0.0000   55.229   10.449  ?   ?  0.000000 10.44935 
1 1 1   13   37   17 o   46.809   11.090   27.728   11.717   27.728   11.717   0.0000   0.0000   46.809   11.090  ?   ?  0.000000 11.09022 
1 1 1   13   37   18 o   79.344   9.3897   76.685   16.748   76.685   16.748   0.0000   0.0000   79.344   9.3897  ?   ?  0.000000 9.389691 
1 1 1   13   37   19 o   67.657   8.0044   55.184   12.175   55.184   12.175   0.0000   0.0000   67.657   8.0044  ?   ?  0.000000 8.004358 
1 1 1   13   37   20 o  133.719   7.3192  212.733   22.351  212.733   22.351   0.0000   0.0000  133.719   7.3192  ?   ?  0.000000 7.319169 
1 1 1   13   37   21 o   51.915   9.3875   33.647   10.761   33.647   10.761   0.0000   0.0000   51.915   9.3875  ?   ?  0.000000 9.387454 
1 1 1   13   37   22 o   42.317   10.027   22.884   9.5772   22.884   9.5772   0.0000   0.0000   42.317   10.027  ?   ?  0.000000 10.02710 
1 1 1   13   37   23 o   43.419   14.432   25.464   16.785   25.464   16.785   0.0000   0.0000   43.419   14.432  ?   ?  0.000000 14.43158 
1 1 1   13   37   24 o   18.793   8.0869   0.1222   6.2975   0.1222   6.2975   0.0000   0.0000   18.793   8.0869  ?   ?  0.000000 8.086882 
1 1 1   13   37   25 o   23.251   9.0340   4.7898   6.9016   4.7898   6.9016   0.0000   0.0000   23.251   9.0340  ?   ?  0.000000 9.034039 
1 1 1   13   37   26 o   22.178   9.9058  -2.0893   10.276  -2.0893   10.276   0.0000   0.0000   22.178   9.9058  ?   ?  0.000000 9.905811 
1 1 1   13   37   27 o   22.595   8.5907   4.9782   6.1476   4.9782   6.1476   0.0000   0.0000   22.595   8.5907  ?   ?  0.000000 8.590698 
1 1 1   13   37   28 o   24.909   10.253   4.3932   9.4322   4.3932   9.4322   0.0000   0.0000   24.909   10.253  ?   ?  0.000000 10.25319 
1 1 1   13   38    0 f   48.042   18.266   26.371   27.791   26.371   27.791   0.0000   0.0000   48.042   18.266  ?   ?  0.000000 18.26557 
1 1 1   13   38    1 o   37.937   16.296   4.3418   25.487   4.3418   25.487   0.0000   0.0000   37.937   16.296  ?   ?  0.000000 16.29591 
1 1 1   13   38    2 o  105.130   10.103  133.579   24.048  133.579   24.048   0.0000   0.0000  105.130   10.103  ?   ?  0.000000 10.10259 
1 1 1   13   38    3 o  101.068   8.6878  121.815   19.934  121.815   19.934   0.0000   0.0000  101.068   8.6878  ?   ?  0.000000 8.687775 
1 1 1   13   38    4 o   38.490   13.287   17.238   14.237   17.238   14.237   0.0000   0.0000   38.490   13.287  ?   ?  0.000000 13.28707 
1 1 1   13   38    5 o   76.451   9.2050   70.356   15.808   70.356   15.808   0.0000   0.0000   76.451   9.2050  ?   ?  0.000000 9.204976 
1 1 1   13   38    6 o   99.292   8.1767  117.033   18.447  117.033   18.447   0.0000   0.0000   99.292   8.1767  ?   ?  0.000000 8.176689 
1 1 1   13   38    7 o   33.677   13.168   9.7052   14.737   9.7052   14.737   0.0000   0.0000   33.677   13.168  ?   ?  0.000000 13.16781 
1 1 1   13   38    8 o   50.801   12.674   32.873   14.710   32.873   14.710   0.0000   0.0000   50.801   12.674  ?   ?  0.000000 12.67372 
1 1 1   13   38    9 o   81.528   10.140   80.808   18.543   80.808   18.543   0.0000   0.0000   81.528   10.140  ?   ?  0.000000 10.14002 
1 1 1   13   38   10 o  113.601   15.415  166.401   39.109  166.401   39.109   0.0000   0.0000  113.601   15.415  ?   ?  0.000000 15.41483 
1 1 1   13   38   11 o   68.807   9.9410   57.867   15.227   57.867   15.227   0.0000   0.0000   68.807   9.9410  ?   ?  0.000000 9.941010 
1 1 1   13   38   12 o  146.615   9.3520  258.257   31.269  258.257   31.269   0.0000   0.0000  146.615   9.3520  ?   ?  0.000000 9.352040 
1 1 1   13   38   13 o   99.849   15.586  130.926   34.512  130.926   34.512   0.0000   0.0000   99.849   15.586  ?   ?  0.000000 15.58642 
1 1 1   13   38   14 o   38.156   12.119   18.097   11.910   18.097   11.910   0.0000   0.0000   38.156   12.119  ?   ?  0.000000 12.11878 
1 1 1   13   38   15 o   58.548   9.7592   42.442   12.638   42.442   12.638   0.0000   0.0000   58.548   9.7592  ?   ?  0.000000 9.759176 
1 1 1   13   38   16 o   30.866   11.108   10.478   10.029   10.478   10.029   0.0000   0.0000   30.866   11.108  ?   ?  0.000000 11.10799 
1 1 1   13   38   17 o  117.479   7.6642  164.995   20.528  164.995   20.528   0.0000   0.0000  117.479   7.6642  ?   ?  0.000000 7.664154 
1 1 1   13   38   18 o   22.923   9.5478   2.2190   8.3136   2.2190   8.3136   0.0000   0.0000   22.923   9.5478  ?   ?  0.000000 9.547798 
1 1 1   13   38   19 o   28.223   10.861   7.5549   9.9043   7.5549   9.9043   0.0000   0.0000   28.223   10.861  ?   ?  0.000000 10.86081 
1 1 1   13   38   20 o   29.101   10.283   9.6893   8.5565   9.6893   8.5565   0.0000   0.0000   29.101   10.283  ?   ?  0.000000 10.28312 
1 1 1   13   38   21 o   79.622   7.7375   77.025   13.945   77.025   13.945   0.0000   0.0000   79.622   7.7375  ?   ?  0.000000 7.737474 
1 1 1   13   38   22 o   19.942   8.3007   1.6867   6.2775   1.6867   6.2775   0.0000   0.0000   19.942   8.3007  ?   ?  0.000000 8.300693 
1 1 1   13   38   23 o   51.613   15.755   39.498   20.348   39.498   20.348   0.0000   0.0000   51.613   15.755  ?   ?  0.000000 15.75528 
1 1 1   13   38   24 o   67.545   7.6934   56.171   11.701   56.171   11.701   0.0000   0.0000   67.545   7.6934  ?   ?  0.000000 7.693381 
1 1 1   13   38   25 o   33.388   9.7139   14.568   7.8809   14.568   7.8809   0.0000   0.0000   33.388   9.7139  ?   ?  0.000000 9.713935 
1 1 1   13   38   26 o   54.981   7.7716   37.781   9.5225   37.781   9.5225   0.0000   0.0000   54.981   7.7716  ?   ?  0.000000 7.771582 
1 1 1   13   38   27 o   29.279   9.9557   10.851   7.9855   10.851   7.9855   0.0000   0.0000   29.279   9.9557  ?   ?  0.000000 9.955662 
1 1 1   13   38   28 o   24.876   8.5028   7.4783   5.8262   7.4783   5.8262   0.0000   0.0000   24.876   8.5028  ?   ?  0.000000 8.502847 
1 1 1   13   39    0 o   69.350   10.544   59.975   16.236   59.975   16.236   0.0000   0.0000   69.350   10.544  ?   ?  0.000000 10.54436 
1 1 1   13   39    1 o  106.360   8.5046  136.087   20.564  136.087   20.564   0.0000   0.0000  106.360   8.5046  ?   ?  0.000000 8.504605 
1 1 1   13   39    2 o   54.767   18.751   41.682   28.335   41.682   28.335   0.0000   0.0000   54.767   18.751  ?   ?  0.000000 18.75055 
1 1 1   13   39    3 o   40.361   12.542   20.615   12.824   20.615   12.824   0.0000   0.0000   40.361   12.542  ?   ?  0.000000 12.54158 
1 1 1   13   39    4 o   35.832   12.827   14.634   13.354   14.634   13.354   0.0000   0.0000   35.832   12.827  ?   ?  0.000000 12.82703 
1 1 1   13   39    5 o   83.645   8.7032   84.440   16.445   84.440   16.445   0.0000   0.0000   83.645   8.7032  ?   ?  0.000000 8.703187 
1 1 1   13   39    6 o  115.940   8.0130  160.411   21.166  160.411   21.166   0.0000   0.0000  115.940   8.0130  ?   ?  0.000000 8.012976 
1 1 1   13   39    7 o   28.065   11.169   5.9795   10.772   5.9795   10.772   0.0000   0.0000   28.065   11.169  ?   ?  0.000000 11.16897 
1 1 1   13   39    9 o   78.377   10.238   75.840   17.956   75.840   17.956   0.0000   0.0000   78.377   10.238  ?   ?  0.000000 10.23825 
1 1 1   13   39   10 o   45.778   12.107   27.123   12.899   27.123   12.899   0.0000   0.0000   45.778   12.107  ?   ?  0.000000 12.10729 
1 1 1   13   39   11 o   94.564   8.3289  107.759   17.871  107.759   17.871   0.0000   0.0000   94.564   8.3289  ?   ?  0.000000 8.328863 
1 1 1   13   39   12 o   48.255   11.503   30.049   12.544   30.049   12.544   0.0000   0.0000   48.255   11.503  ?   ?  0.000000 11.50269 
1 1 1   13   39   13 o   21.813   9.6418  -1.8353   9.4837  -1.8353   9.4837   0.0000   0.0000   21.813   9.6418  ?   ?  0.000000 9.641839 
1 1 1   13   39   15 o   59.341   9.7737   44.115   12.833   44.115   12.833   0.0000   0.0000   59.341   9.7737  ?   ?  0.000000 9.773747 
1 1 1   13   39   16 o  139.928   7.7012  235.531   24.608  235.531   24.608   0.0000   0.0000  139.928   7.7012  ?   ?  0.000000 7.701168 
1 1 1   13   39   17 o   94.077   8.0360  107.547   17.165  107.547   17.165   0.0000   0.0000   94.077   8.0360  ?   ?  0.000000 8.035980 
1 1 1   13   39   18 o   43.453   10.856   24.715   10.782   24.715   10.782   0.0000   0.0000   43.453   10.856  ?   ?  0.000000 10.85577 
1 1 1   13   39   19 o   17.484   8.1662  -6.6636   8.0893  -6.6636   8.0893   0.0000   0.0000   17.484   8.1662  ?   ?  0.000000 8.166208 
1 1 1   13   39   20 o   57.696   10.365   43.047   13.206   43.047   13.206   0.0000   0.0000   57.696   10.365  ?   ?  0.000000 10.36530 
1 1 1   13   39   21 o   14.322   6.8149  -7.1182   6.1310  -7.1182   6.1310   0.0000   0.0000   14.322   6.8149  ?   ?  0.000000 6.814923 
1 1 1   13   39   22 o   27.836   10.156   8.8691   8.4207   8.8691   8.4207   0.0000   0.0000   27.836   10.156  ?   ?  0.000000 10.15563 
1 1 1   13   39   23 o   48.787   9.2573   30.774   9.9749   30.774   9.9749   0.0000   0.0000   48.787   9.2573  ?   ?  0.000000 9.257280 
1 1 1   13   39   24 o   51.752   15.094   41.294   19.008   41.294   19.008   0.0000   0.0000   51.752   15.094  ?   ?  0.000000 15.09423 
1 1 1   13   39   25 o   15.072   7.0433  -4.9334   6.0302  -4.9334   6.0302   0.0000   0.0000   15.072   7.0433  ?   ?  0.000000 7.043349 
1 1 1   13   39   26 o   54.478   7.9143   37.549   9.5951   37.549   9.5951   0.0000   0.0000   54.478   7.9143  ?   ?  0.000000 7.914346 
1 1 1   13   39   27 o   23.178   9.2467   4.7320   7.4007   4.7320   7.4007   0.0000   0.0000   23.178   9.2467  ?   ?  0.000000 9.246720 
1 1 1   13   40    0 o   42.654   14.426   24.315   16.765   24.315   16.765   0.0000   0.0000   42.654   14.426  ?   ?  0.000000 14.42617 
1 1 1   13   40    1 o   50.056   13.582   34.086   15.980   34.086   15.980   0.0000   0.0000   50.056   13.582  ?   ?  0.000000 13.58233 
1 1 1   13   40    2 o   61.406   11.217   48.498   15.208   48.498   15.208   0.0000   0.0000   61.406   11.217  ?   ?  0.000000 11.21663 
1 1 1   13   40    3 o   33.016   14.841  -2.6582   23.468  -2.6582   23.468   0.0000   0.0000   33.016   14.841  ?   ?  0.000000 14.84092 
1 1 1   13   40    4 o   55.928   19.674   47.414   31.295   47.414   31.295   0.0000   0.0000   55.928   19.674  ?   ?  0.000000 19.67425 
1 1 1   13   40    5 o   41.346   12.107   22.360   12.207   22.360   12.207   0.0000   0.0000   41.346   12.107  ?   ?  0.000000 12.10652 
1 1 1   13   40    6 o   37.079   12.335   17.320   12.262   17.320   12.262   0.0000   0.0000   37.079   12.335  ?   ?  0.000000 12.33494 
1 1 1   13   40    8 o   69.885   9.8325   60.977   15.317   60.977   15.317   0.0000   0.0000   69.885   9.8325  ?   ?  0.000000 9.832541 
1 1 1   13   40    9 o   49.755   13.091   33.258   15.131   33.258   15.131   0.0000   0.0000   49.755   13.091  ?   ?  0.000000 13.09123 
1 1 1   13   40   10 f   43.420   12.319   24.962   12.827   24.962   12.827   0.0000   0.0000   43.420   12.319  ?   ?  0.000000 12.31854 
1 1 1   13   40   11 o   41.269   11.958   22.413   11.965   22.413   11.965   0.0000   0.0000   41.269   11.958  ?   ?  0.000000 11.95788 
1 1 1   13   40   12 o   77.294   8.8439   73.671   15.389   73.671   15.389   0.0000   0.0000   77.294   8.8439  ?   ?  0.000000 8.843875 
1 1 1   13   40   13 o   40.506   11.583   21.638   11.296   21.638   11.296   0.0000   0.0000   40.506   11.583  ?   ?  0.000000 11.58293 
1 1 1   13   40   14 o   25.460   12.049 -15.6028   18.661 -15.6028   18.661   0.0000   0.0000   25.460   12.049  ?   ?  0.000000 12.04933 
1 1 1   13   40   15 o   62.151   18.611   61.202   28.585   61.202   28.585   0.0000   0.0000   62.151   18.611  ?   ?  0.000000 18.61079 
1 1 1   13   40   16 o   73.935   8.5055   67.737   14.154   67.737   14.154   0.0000   0.0000   73.935   8.5055  ?   ?  0.000000 8.505464 
1 1 1   13   40   17 o   33.912   10.793   14.870   9.4428   14.870   9.4428   0.0000   0.0000   33.912   10.793  ?   ?  0.000000 10.79305 
1 1 1   13   40   18 o   56.306   9.4449   40.535   11.760   40.535   11.760   0.0000   0.0000   56.306   9.4449  ?   ?  0.000000 9.444893 
1 1 1   13   40   19 o   20.522   8.8748   0.3462   7.6581   0.3462   7.6581   0.0000   0.0000   20.522   8.8748  ?   ?  0.000000 8.874773 
1 1 1   13   40   20 o   43.508   11.311   25.881   11.384   25.881   11.384   0.0000   0.0000   43.508   11.311  ?   ?  0.000000 11.31056 
1 1 1   13   40   21 o   18.858   8.3174  -0.8575   7.0201  -0.8575   7.0201   0.0000   0.0000   18.858   8.3174  ?   ?  0.000000 8.317422 
1 1 1   13   40   22 o   61.825   8.4575   48.610   11.673   48.610   11.673   0.0000   0.0000   61.825   8.4575  ?   ?  0.000000 8.457507 
1 1 1   13   40   23 o   41.463   10.948   23.835   10.558   23.835   10.558   0.0000   0.0000   41.463   10.948  ?   ?  0.000000 10.94753 
1 1 1   13   40   24 o   14.488   7.1599 -17.3714   8.7039 -17.3714   8.7039   0.0000   0.0000   14.488   7.1599  ?   ?  0.000000 7.159925 
1 1 1   13   40   25 o   19.648   8.6239  -0.1906   7.4629  -0.1906   7.4629   0.0000   0.0000   19.648   8.6239  ?   ?  0.000000 8.623932 
1 1 1   13   40   26 o   19.074   8.0381   1.5789   5.9982   1.5789   5.9982   0.0000   0.0000   19.074   8.0381  ?   ?  0.000000 8.038079 
1 1 1   13   41    0 o   36.813   13.865   16.893   15.925   16.893   15.925   0.0000   0.0000   36.813   13.865  ?   ?  0.000000 13.86512 
1 1 1   13   41    1 o   52.649   13.816   39.145   16.881   39.145   16.881   0.0000   0.0000   52.649   13.816  ?   ?  0.000000 13.81552 
1 1 1   13   41    2 o   67.555   10.733   59.111   16.066   59.111   16.066   0.0000   0.0000   67.555   10.733  ?   ?  0.000000 10.73289 
1 1 1   13   41    3 o   27.850   11.362   5.8745   11.452   5.8745   11.452   0.0000   0.0000   27.850   11.362  ?   ?  0.000000 11.36155 
1 1 1   13   41    4 o   30.151   14.227 -15.8655   25.661 -15.8655   25.661   0.0000   0.0000   30.151   14.227  ?   ?  0.000000 14.22703 
1 1 1   13   41    5 o   40.989   16.585   19.851   24.168   19.851   24.168   0.0000   0.0000   40.989   16.585  ?   ?  0.000000 16.58497 
1 1 1   13   41    7 o   70.236   10.014   62.770   15.668   62.770   15.668   0.0000   0.0000   70.236   10.014  ?   ?  0.000000 10.01421 
1 1 1   13   41    8 o   76.101   8.8855   72.125   15.210   72.125   15.210   0.0000   0.0000   76.101   8.8855  ?   ?  0.000000 8.885521 
1 1 1   13   41    9 o   60.176   9.8174   46.213   13.077   46.213   13.077   0.0000   0.0000   60.176   9.8174  ?   ?  0.000000 9.817445 
1 1 1   13   41   10 o   60.675   11.994   49.284   16.091   49.284   16.091   0.0000   0.0000   60.675   11.994  ?   ?  0.000000 11.99370 
1 1 1   13   41   11 o   39.191   12.882   20.729   13.386   20.729   13.386   0.0000   0.0000   39.191   12.882  ?   ?  0.000000 12.88210 
1 1 1   13   41   12 o   45.072   11.526   27.398   11.955   27.398   11.955   0.0000   0.0000   45.072   11.526  ?   ?  0.000000 11.52608 
1 1 1   13   41   13 o   27.100   10.789   6.5483   10.054   6.5483   10.054   0.0000   0.0000   27.100   10.789  ?   ?  0.000000 10.78861 
1 1 1   13   41   14 o   15.407   7.4746 -12.5418   8.2422 -12.5418   8.2422   0.0000   0.0000   15.407   7.4746  ?   ?  0.000000 7.474628 
1 1 1   13   41   15 o   25.957   12.167 -10.7636   18.221 -10.7636   18.221   0.0000   0.0000   25.957   12.167  ?   ?  0.000000 12.16658 
1 1 1   13   41   16 o   25.513   11.989 -11.1076   17.884 -11.1076   17.884   0.0000   0.0000   25.513   11.989  ?   ?  0.000000 11.98856 
1 1 1   13   41   17 o   77.465   8.6113   75.750   15.034   75.750   15.034   0.0000   0.0000   77.465   8.6113  ?   ?  0.000000 8.611257 
1 1 1   13   41   18 o   42.428   10.424   24.339   10.065   24.339   10.065   0.0000   0.0000   42.428   10.424  ?   ?  0.000000 10.42441 
1 1 1   13   41   19 o   47.372   9.9488   29.946   10.460   29.946   10.460   0.0000   0.0000   47.372   9.9488  ?   ?  0.000000 9.948771 
1 1 1   13   41   20 o   21.771   9.3721   1.3511   8.4650   1.3511   8.4650   0.0000   0.0000   21.771   9.3721  ?   ?  0.000000 9.372066 
1 1 1   13   41   21 o   26.585   10.470   7.3432   9.3751   7.3432   9.3751   0.0000   0.0000   26.585   10.470  ?   ?  0.000000 10.47031 
1 1 1   13   41   22 o   43.011   10.619   25.721   10.406   25.721   10.406   0.0000   0.0000   43.011   10.619  ?   ?  0.000000 10.61872 
1 1 1   13   41   23 o   34.634   11.269   16.869   10.255   16.869   10.255   0.0000   0.0000   34.634   11.269  ?   ?  0.000000 11.26883 
1 1 1   13   41   24 o   18.504   8.8574 -11.0274   10.683 -11.0274   10.683   0.0000   0.0000   18.504   8.8574  ?   ?  0.000000 8.857429 
1 1 1   13   41   25 o   32.328   9.9859   14.446   8.1442   14.446   8.1442   0.0000   0.0000   32.328   9.9859  ?   ?  0.000000 9.985943 
1 1 1   13   42    0 o   27.692   12.571  -2.2075   17.332  -2.2075   17.332   0.0000   0.0000   27.692   12.571  ?   ?  0.000000 12.57109 
1 1 1   13   42    1 o   33.216   13.454   11.964   15.924   11.964   15.924   0.0000   0.0000   33.216   13.454  ?   ?  0.000000 13.45412 
1 1 1   13   42    2 o   27.333   11.600   4.3269   12.638   4.3269   12.638   0.0000   0.0000   27.333   11.600  ?   ?  0.000000 11.59991 
1 1 1   13   42    3 o   48.329   12.019   32.452   13.260   32.452   13.260   0.0000   0.0000   48.329   12.019  ?   ?  0.000000 12.01851 
1 1 1   13   42    4 o   16.593   8.1111 -16.9584   10.231 -16.9584   10.231   0.0000   0.0000   16.593   8.1111  ?   ?  0.000000 8.111141 
1 1 1   13   42    5 o   32.780   14.359   5.7424   20.595   5.7424   20.595   0.0000   0.0000   32.780   14.359  ?   ?  0.000000 14.35863 
1 1 1   13   42    7 o   19.952   9.2935  -7.0343   10.362  -7.0343   10.362   0.0000   0.0000   19.952   9.2935  ?   ?  0.000000 9.293543 
1 1 1   13   42    8 o   54.238   10.500   38.994   12.583   38.994   12.583   0.0000   0.0000   54.238   10.500  ?   ?  0.000000 10.49958 
1 1 1   13   42    9 o   51.262   11.485   35.868   13.161   35.868   13.161   0.0000   0.0000   51.262   11.485  ?   ?  0.000000 11.48492 
1 1 1   13   42   10 o   26.958   10.994   6.0011   10.717   6.0011   10.717   0.0000   0.0000   26.958   10.994  ?   ?  0.000000 10.99366 
1 1 1   13   42   11 o   57.385   12.072   45.558   15.377   45.558   15.377   0.0000   0.0000   57.385   12.072  ?   ?  0.000000 12.07201 
1 1 1   13   42   12 o   30.887   11.880   10.987   11.846   10.987   11.846   0.0000   0.0000   30.887   11.880  ?   ?  0.000000 11.87988 
1 1 1   13   42   13 o   46.861   10.483   29.596   10.980   29.596   10.980   0.0000   0.0000   46.861   10.483  ?   ?  0.000000 10.48350 
1 1 1   13   42   14 o   15.587   7.5487 -11.8900   8.3106 -11.8900   8.3106   0.0000   0.0000   15.587   7.5487  ?   ?  0.000000 7.548710 
1 1 1   13   42   15 o   79.558   8.4192   80.338   15.122   80.338   15.122   0.0000   0.0000   79.558   8.4192  ?   ?  0.000000 8.419172 
1 1 1   13   42   16 o   43.565   17.300   32.091   25.790   32.091   25.790   0.0000   0.0000   43.565   17.300  ?   ?  0.000000 17.30004 
1 1 1   13   42   17 o   65.795   19.438   82.540   31.348   82.540   31.348   0.0000   0.0000   65.795   19.438  ?   ?  0.000000 19.43752 
1 1 1   13   42   18 o   29.277   10.582   10.929   9.1146   10.929   9.1146   0.0000   0.0000   29.277   10.582  ?   ?  0.000000 10.58249 
1 1 1   13   42   19 o   35.746   10.764   17.956   9.5421   17.956   9.5421   0.0000   0.0000   35.746   10.764  ?   ?  0.000000 10.76371 
1 1 1   13   42   20 o   16.729   7.9975  -9.3080   8.6488  -9.3080   8.6488   0.0000   0.0000   16.729   7.9975  ?   ?  0.000000 7.997465 
1 1 1   13   42   21 o   30.251   11.597   11.631   11.263   11.631   11.263   0.0000   0.0000   30.251   11.597  ?   ?  0.000000 11.59720 
1 1 1   13   42   22 o   32.276   11.261   14.564   10.239   14.564   10.239   0.0000   0.0000   32.276   11.261  ?   ?  0.000000 11.26110 
1 1 1   13   42   23 o   17.746   8.2757  -5.2312   8.2556  -5.2312   8.2556   0.0000   0.0000   17.746   8.2757  ?   ?  0.000000 8.275667 
1 1 1   13   42   24 o   35.180   10.478   17.891   9.0795   17.891   9.0795   0.0000   0.0000   35.180   10.478  ?   ?  0.000000 10.47784 
1 1 1   13   43    0 o   28.533   12.285   5.7515   14.550   5.7515   14.550   0.0000   0.0000   28.533   12.285  ?   ?  0.000000 12.28521 
1 1 1   13   43    1 o   33.316   13.478   13.743   15.960   13.743   15.960   0.0000   0.0000   33.316   13.478  ?   ?  0.000000 13.47849 
1 1 1   13   43    2 o   26.357   11.718   1.0979   14.206   1.0979   14.206   0.0000   0.0000   26.357   11.718  ?   ?  0.000000 11.71759 
1 1 1   13   43    3 o   32.262   13.143   11.896   15.298   11.896   15.298   0.0000   0.0000   32.262   13.143  ?   ?  0.000000 13.14285 
1 1 1   13   43    4 o   34.746   15.448   9.8551   24.696   9.8551   24.696   0.0000   0.0000   34.746   15.448  ?   ?  0.000000 15.44813 
1 1 1   13   43    5 o   30.100   11.605   10.740   11.324   10.740   11.324   0.0000   0.0000   30.100   11.605  ?   ?  0.000000 11.60520 
1 1 1   13   43    6 o   30.696   14.036  -0.0002   22.107  -0.0002   22.107   0.0000   0.0000   30.696   14.036  ?   ?  0.000000 14.03556 
1 1 1   13   43    7 o   57.858   18.915   63.191   28.875   63.191   28.875   0.0000   0.0000   57.858   18.915  ?   ?  0.000000 18.91462 
1 1 1   13   43    8 o   24.002   10.187   3.0763   9.7475   3.0763   9.7475   0.0000   0.0000   24.002   10.187  ?   ?  0.000000 10.18694 
1 1 1   13   43    9 o   49.443   11.573   34.517   12.885   34.517   12.885   0.0000   0.0000   49.443   11.573  ?   ?  0.000000 11.57330 
1 1 1   13   43   10 o   51.140   11.524   36.889   13.186   36.889   13.186   0.0000   0.0000   51.140   11.524  ?   ?  0.000000 11.52445 
1 1 1   13   43   11 o   50.423   11.205   35.618   12.617   35.618   12.617   0.0000   0.0000   50.423   11.205  ?   ?  0.000000 11.20544 
1 1 1   13   43   12 o   41.749   12.558   25.876   12.993   25.876   12.993   0.0000   0.0000   41.749   12.558  ?   ?  0.000000 12.55751 
1 1 1   13   43   13 o   38.898   12.321   22.301   12.318   22.301   12.318   0.0000   0.0000   38.898   12.321  ?   ?  0.000000 12.32102 
1 1 1   13   43   14 f   33.329   11.266   15.536   10.224   15.536   10.224   0.0000   0.0000   33.329   11.266  ?   ?  0.000000 11.26557 
1 1 1   13   43   15 f   39.011   16.590   24.544   25.938   24.544   25.938   0.0000   0.0000   39.011   16.590  ?   ?  0.000000 16.58953 
1 1 1   13   43   16 o   50.776   12.214   38.187   14.044   38.187   14.044   0.0000   0.0000   50.776   12.214  ?   ?  0.000000 12.21444 
1 1 1   13   43   17 o   27.909   13.355 -11.4577   24.251 -11.4577   24.251   0.0000   0.0000   27.909   13.355  ?   ?  0.000000 13.35535 
1 1 1   13   43   18 o   10.940   5.5012 -17.5113   6.1842 -17.5113   6.1842   0.0000   0.0000   10.940   5.5012  ?   ?  0.000000 5.501222 
1 1 1   13   43   19 o   48.324   10.919   33.383   11.810   33.383   11.810   0.0000   0.0000   48.324   10.919  ?   ?  0.000000 10.91885 
1 1 1   13   43   20 o   27.065   10.691   8.4672   9.7999   8.4672   9.7999   0.0000   0.0000   27.065   10.691  ?   ?  0.000000 10.69079 
1 1 1   13   43   21 o   22.195   9.5842   2.2404   8.9059   2.2404   8.9059   0.0000   0.0000   22.195   9.5842  ?   ?  0.000000 9.584191 
1 1 1   13   43   22 o   26.547   11.105   7.1013   11.317   7.1013   11.317   0.0000   0.0000   26.547   11.105  ?   ?  0.000000 11.10465 
1 1 1   13   43   23 f   23.081   9.7726   4.0334   8.9352   4.0334   8.9352   0.0000   0.0000   23.081   9.7726  ?   ?  0.000000 9.772650 
1 1 1   13   44    0 o   28.770   12.460   7.4948   15.140   7.4948   15.140   0.0000   0.0000   28.770   12.460  ?   ?  0.000000 12.45990 
1 1 1   13   44    1 o   40.530   13.360   26.592   14.394   26.592   14.394   0.0000   0.0000   40.530   13.360  ?   ?  0.000000 13.36010 
1 1 1   13   44    2 o   30.620   13.188   9.7174   16.779   9.7174   16.779   0.0000   0.0000   30.620   13.188  ?   ?  0.000000 13.18838 
1 1 1   13   44    4 o   59.928   11.827   52.399   15.671   52.399   15.671   0.0000   0.0000   59.928   11.827  ?   ?  0.000000 11.82738 
1 1 1   13   44    5 o   50.627   11.752   37.631   13.377   37.631   13.377   0.0000   0.0000   50.627   11.752  ?   ?  0.000000 11.75240 
1 1 1   13   44    6 o   40.805   11.837   24.846   11.717   24.846   11.717   0.0000   0.0000   40.805   11.837  ?   ?  0.000000 11.83666 
1 1 1   13   44    7 o   22.766   11.118 -21.8710   19.077 -21.8710   19.077   0.0000   0.0000   22.766   11.118  ?   ?  0.000000 11.11759 
1 1 1   13   44    8 o   45.521   18.425   44.575   29.838   44.575   29.838   0.0000   0.0000   45.521   18.425  ?   ?  0.000000 18.42470 
1 1 1   13   44    9 o   35.924   12.179   19.306   11.950   19.306   11.950   0.0000   0.0000   35.924   12.179  ?   ?  0.000000 12.17931 
1 1 1   13   44   10 o   38.565   12.165   22.564   12.019   22.564   12.019   0.0000   0.0000   38.565   12.165  ?   ?  0.000000 12.16470 
1 1 1   13   44   11 o   46.035   11.304   30.961   11.840   30.961   11.840   0.0000   0.0000   46.035   11.304  ?   ?  0.000000 11.30358 
1 1 1   13   44   12 o   32.523   11.694   15.188   11.113   15.188   11.113   0.0000   0.0000   32.523   11.694  ?   ?  0.000000 11.69450 
1 1 1   13   44   13 o   32.073   11.925   14.638   11.702   14.638   11.702   0.0000   0.0000   32.073   11.925  ?   ?  0.000000 11.92483 
1 1 1   13   44   14 o   42.985   12.109   28.279   12.439   28.279   12.439   0.0000   0.0000   42.985   12.109  ?   ?  0.000000 12.10892 
1 1 1   13   44   15 o   17.365   8.2380  -7.6565   8.8232  -7.6565   8.8232   0.0000   0.0000   17.365   8.2380  ?   ?  0.000000 8.237970 
1 1 1   13   44   16 o   17.103   8.0754  -6.6822   8.2914  -6.6822   8.2914   0.0000   0.0000   17.103   8.0754  ?   ?  0.000000 8.075418 
1 1 1   13   44   17 o   15.942   7.5820  -7.2617   7.5678  -7.2617   7.5678   0.0000   0.0000   15.942   7.5820  ?   ?  0.000000 7.582000 
1 1 1   13   44   18 o   27.006   13.004 -11.1198   23.815 -11.1198   23.815   0.0000   0.0000   27.006   13.004  ?   ?  0.000000 13.00411 
1 1 1   13   44   19 o   27.021   11.051   8.3470   10.867   8.3470   10.867   0.0000   0.0000   27.021   11.051  ?   ?  0.000000 11.05087 
1 1 1   13   44   20 o   22.525   9.6723   3.2349   8.9726   3.2349   8.9726   0.0000   0.0000   22.525   9.6723  ?   ?  0.000000 9.672267 
1 1 1   13   44   21 o   20.377   9.0488   0.4719   8.4481   0.4719   8.4481   0.0000   0.0000   20.377   9.0488  ?   ?  0.000000 9.048796 
1 1 1   13   44   22 o   21.367   9.4403   1.3880   9.0808   1.3880   9.0808   0.0000   0.0000   21.367   9.4403  ?   ?  0.000000 9.440269 
1 1 1   13   45    0 o   26.437   11.738   5.1474   14.208   5.1474   14.208   0.0000   0.0000   26.437   11.738  ?   ?  0.000000 11.73754 
1 1 1   13   45    1 o   26.671   11.866   5.0338   14.597   5.0338   14.597   0.0000   0.0000   26.671   11.866  ?   ?  0.000000 11.86621 
1 1 1   13   45    2 o   31.232   12.470   14.461   13.472   14.461   13.472   0.0000   0.0000   31.232   12.470  ?   ?  0.000000 12.47030 
1 1 1   13   45    3 o   27.710   12.429   5.2654   16.365   5.2654   16.365   0.0000   0.0000   27.710   12.429  ?   ?  0.000000 12.42946 
1 1 1   13   45    4 o   39.748   14.726   29.259   17.817   29.259   17.817   0.0000   0.0000   39.748   14.726  ?   ?  0.000000 14.72627 
1 1 1   13   45    5 o   31.859   12.593   15.090   13.607   15.090   13.607   0.0000   0.0000   31.859   12.593  ?   ?  0.000000 12.59328 
1 1 1   13   45    6 o   20.582   9.5996  -4.8682   11.114  -4.8682   11.114   0.0000   0.0000   20.582   9.5996  ?   ?  0.000000 9.599576 
1 1 1   13   45    7 o   30.792   11.325   13.751   10.504   13.751   10.504   0.0000   0.0000   30.792   11.325  ?   ?  0.000000 11.32492 
1 1 1   13   45    8 o   33.460   15.488   13.157   28.092   13.157   28.092   0.0000   0.0000   33.460   15.488  ?   ?  0.000000 15.48765 
1 1 1   13   45    9 o   36.990   16.513   26.079   28.517   26.079   28.517   0.0000   0.0000   36.990   16.513  ?   ?  0.000000 16.51284 
1 1 1   13   45   10 o   55.936   10.397   44.811   12.842   44.811   12.842   0.0000   0.0000   55.936   10.397  ?   ?  0.000000 10.39731 
1 1 1   13   45   11 o   34.334   11.849   18.218   11.323   18.218   11.323   0.0000   0.0000   34.334   11.849  ?   ?  0.000000 11.84939 
1 1 1   13   45   12 o   38.850   11.273   22.948   10.626   22.948   10.626   0.0000   0.0000   38.850   11.273  ?   ?  0.000000 11.27277 
1 1 1   13   45   13 o   21.202   9.4066   0.5399   9.1086   0.5399   9.1086   0.0000   0.0000   21.202   9.4066  ?   ?  0.000000 9.406617 
1 1 1   13   45   14 o   31.893   11.654   15.238   11.096   15.238   11.096   0.0000   0.0000   31.893   11.654  ?   ?  0.000000 11.65413 
1 1 1   13   45   15 o   28.145   10.740   10.724   9.6301   10.724   9.6301   0.0000   0.0000   28.145   10.740  ?   ?  0.000000 10.73981 
1 1 1   13   45   16 o   26.462   11.193   7.2554   11.701   7.2554   11.701   0.0000   0.0000   26.462   11.193  ?   ?  0.000000 11.19296 
1 1 1   13   45   17 o   21.923   9.8466   0.5215   10.307   0.5215   10.307   0.0000   0.0000   21.923   9.8466  ?   ?  0.000000 9.846557 
1 1 1   13   45   19 o   43.640   18.167   54.987   30.077   54.987   30.077   0.0000   0.0000   43.640   18.167  ?   ?  0.000000 18.16732 
1 1 1   13   45   20 f   20.194   9.2584  -1.6865   9.7057  -1.6865   9.7057   0.0000   0.0000   20.194   9.2584  ?   ?  0.000000 9.258413 
1 1 1   13   46    1 o   20.608   9.8901  -9.0903   13.511  -9.0903   13.511   0.0000   0.0000   20.608   9.8901  ?   ?  0.000000 9.890061 
1 1 1   13   46    2 o   38.693   13.108   26.935   13.842   26.935   13.842   0.0000   0.0000   38.693   13.108  ?   ?  0.000000 13.10790 
1 1 1   13   46    3 o   21.021   10.029  -7.8712   13.457  -7.8712   13.457   0.0000   0.0000   21.021   10.029  ?   ?  0.000000 10.02908 
1 1 1   13   46    4 o   26.187   11.612   5.6757   13.863   5.6757   13.863   0.0000   0.0000   26.187   11.612  ?   ?  0.000000 11.61208 
1 1 1   13   46    5 o   21.762   10.189  -4.0981   12.717  -4.0981   12.717   0.0000   0.0000   21.762   10.189  ?   ?  0.000000 10.18862 
1 1 1   13   46    6 o   33.049   12.420   17.993   12.764   17.993   12.764   0.0000   0.0000   33.049   12.420  ?   ?  0.000000 12.42033 
1 1 1   13   46    7 o   36.828   12.123   22.400   11.853   22.400   11.853   0.0000   0.0000   36.828   12.123  ?   ?  0.000000 12.12271 
1 1 1   13   46    8 o   27.328   11.244   9.3860   11.337   9.3860   11.337   0.0000   0.0000   27.328   11.244  ?   ?  0.000000 11.24396 
1 1 1   13   46    9 o   38.062   17.010   36.024   30.345   36.024   30.345   0.0000   0.0000   38.062   17.010  ?   ?  0.000000 17.00990 
1 1 1   13   46   10 o   34.793   15.895   23.767   28.272   23.767   28.272   0.0000   0.0000   34.793   15.895  ?   ?  0.000000 15.89505 
1 1 1   13   46   11 o   18.622   8.7225  -4.8665   9.3394  -4.8665   9.3394   0.0000   0.0000   18.622   8.7225  ?   ?  0.000000 8.722544 
1 1 1   13   46   12 o   32.216   11.458   16.424   10.638   16.424   10.638   0.0000   0.0000   32.216   11.458  ?   ?  0.000000 11.45804 
1 1 1   13   46   13 o   16.173   7.7890  -9.0714   8.5531  -9.0714   8.5531   0.0000   0.0000   16.173   7.7890  ?   ?  0.000000 7.789031 
1 1 1   13   46   14 o   25.678   10.359   8.3689   9.3983   8.3689   9.3983   0.0000   0.0000   25.678   10.359  ?   ?  0.000000 10.35928 
1 1 1   13   46   15 o   31.058   12.389   15.942   13.283   15.942   13.283   0.0000   0.0000   31.058   12.389  ?   ?  0.000000 12.38860 
1 1 1   13   46   16 o   29.377   11.502   13.437   11.256   13.437   11.256   0.0000   0.0000   29.377   11.502  ?   ?  0.000000 11.50168 
1 1 1   13   46   17 o   25.844   11.068   7.7353   11.689   7.7353   11.689   0.0000   0.0000   25.844   11.068  ?   ?  0.000000 11.06756 
1 1 1   13   46   18 o   19.139   8.9018  -3.1622   9.4527  -3.1622   9.4527   0.0000   0.0000   19.139   8.9018  ?   ?  0.000000 8.901772 
1 1 1   13   46   19 o   28.758   13.754   4.9745   25.637   4.9745   25.637   0.0000   0.0000   28.758   13.754  ?   ?  0.000000 13.75351 
1 1 1   13   47    0 o   24.305   12.050 -15.1629   25.374 -15.1629   25.374   0.0000   0.0000   24.305   12.050  ?   ?  0.000000 12.04959 
1 1 1   13   47    1 o   27.971   11.969   12.097   13.651   12.097   13.651   0.0000   0.0000   27.971   11.969  ?   ?  0.000000 11.96897 
1 1 1   13   47    2 o   29.229   12.185   14.249   13.558   14.249   13.558   0.0000   0.0000   29.229   12.185  ?   ?  0.000000 12.18514 
1 1 1   13   47    3 o   23.657   10.782   2.5845   12.909   2.5845   12.909   0.0000   0.0000   23.657   10.782  ?   ?  0.000000 10.78209 
1 1 1   13   47    4 o   47.133   13.159   40.490   14.759   40.490   14.759   0.0000   0.0000   47.133   13.159  ?   ?  0.000000 13.15876 
1 1 1   13   47    5 o   31.109   14.890   16.518   30.181   16.518   30.181   0.0000   0.0000   31.109   14.890  ?   ?  0.000000 14.89006 
1 1 1   13   47    7 o   23.653   10.482   4.1550   11.280   4.1550   11.280   0.0000   0.0000   23.653   10.482  ?   ?  0.000000 10.48247 
1 1 1   13   47    8 o   19.004   8.8030  -2.5036   9.1001  -2.5036   9.1001   0.0000   0.0000   19.004   8.8030  ?   ?  0.000000 8.803004 
1 1 1   13   47    9 o   33.049   11.944   19.179   11.611   19.179   11.611   0.0000   0.0000   33.049   11.944  ?   ?  0.000000 11.94444 
1 1 1   13   47   10 o   42.848   18.520   68.834   33.312   68.834   33.312   0.0000   0.0000   42.848   18.520  ?   ?  0.000000 18.51958 
1 1 1   13   47   11 o   33.773   15.758   30.886   29.998   30.886   29.998   0.0000   0.0000   33.773   15.758  ?   ?  0.000000 15.75815 
1 1 1   13   47   12 o   30.149   11.402   15.216   10.795   15.216   10.795   0.0000   0.0000   30.149   11.402  ?   ?  0.000000 11.40202 
1 1 1   13   47   13 o   22.563   10.354   0.9886   12.173   0.9886   12.173   0.0000   0.0000   22.563   10.354  ?   ?  0.000000 10.35365 
1 1 1   13   47   14 o   37.470   12.818   26.673   13.241   26.673   13.241   0.0000   0.0000   37.470   12.818  ?   ?  0.000000 12.81824 
1 1 1   13   47   15 o   29.843   11.690   15.139   11.631   15.139   11.631   0.0000   0.0000   29.843   11.690  ?   ?  0.000000 11.68955 
1 1 1   13   47   16 o   24.019   10.965   3.0812   13.421   3.0812   13.421   0.0000   0.0000   24.019   10.965  ?   ?  0.000000 10.96488 
1 1 1   13   47   17 o   26.993   11.370   10.341   11.993   10.341   11.993   0.0000   0.0000   26.993   11.370  ?   ?  0.000000 11.37013 
1 1 1   13   48    0 o   16.810   8.3303 -16.0688   12.079 -16.0688   12.079   0.0000   0.0000   16.810   8.3303  ?   ?  0.000000 8.330313 
1 1 1   13   48    1 o   22.483   11.273 -19.7511   25.042 -19.7511   25.042   0.0000   0.0000   22.483   11.273  ?   ?  0.000000 11.27271 
1 1 1   13   48    2 o   21.744   10.913 -23.5456   23.747 -23.5456   23.747   0.0000   0.0000   21.744   10.913  ?   ?  0.000000 10.91277 
1 1 1   13   48    3 o   25.632   11.219   9.7741   12.552   9.7741   12.552   0.0000   0.0000   25.632   11.219  ?   ?  0.000000 11.21922 
1 1 1   13   48    4 o   16.943   8.1798  -7.9584   9.5698  -7.9584   9.5698   0.0000   0.0000   16.943   8.1798  ?   ?  0.000000 8.179755 
1 1 1   13   48    5 o   24.757   11.070   7.3699   12.874   7.3699   12.874   0.0000   0.0000   24.757   11.070  ?   ?  0.000000 11.07039 
1 1 1   13   48    6 o   19.003   8.8383  -1.8014   9.3173  -1.8014   9.3173   0.0000   0.0000   19.003   8.8383  ?   ?  0.000000 8.838326 
1 1 1   13   48    7 f   27.516   11.271   12.796   11.325   12.796   11.325   0.0000   0.0000   27.516   11.271  ?   ?  0.000000 11.27055 
1 1 1   13   48    8 o   28.677   11.585   14.678   11.771   14.678   11.771   0.0000   0.0000   28.677   11.585  ?   ?  0.000000 11.58472 
1 1 1   13   48    9 o   23.302   10.083   6.1301   9.8980   6.1301   9.8980   0.0000   0.0000   23.302   10.083  ?   ?  0.000000 10.08315 
1 1 1   13   48   10 o   33.730   12.092   21.827   11.872   21.827   11.872   0.0000   0.0000   33.730   12.092  ?   ?  0.000000 12.09198 
1 1 1   13   48   11 o   37.924   17.246   61.377   32.799   61.377   32.799   0.0000   0.0000   37.924   17.246  ?   ?  0.000000 17.24614 
1 1 1   13   48   12 o   34.018   15.799   39.352   29.604   39.352   29.604   0.0000   0.0000   34.018   15.799  ?   ?  0.000000 15.79888 
1 1 1   13   48   13 o   25.343   11.096   8.1906   12.286   8.1906   12.286   0.0000   0.0000   25.343   11.096  ?   ?  0.000000 11.09593 
1 1 1   13   48   14 o   27.825   11.869   12.672   13.348   12.672   13.348   0.0000   0.0000   27.825   11.869  ?   ?  0.000000 11.86883 
1 1 1   13   49    0 o   26.756   11.678   14.980   13.518   14.980   13.518   0.0000   0.0000   26.756   11.678  ?   ?  0.000000 11.67835 
1 1 1   13   49    1 o   16.655   8.2291 -13.3315   11.477 -13.3315   11.477   0.0000   0.0000   16.655   8.2291  ?   ?  0.000000 8.229053 
1 1 1   13   49    2 o   23.547   11.626  -2.0638   22.769  -2.0638   22.769   0.0000   0.0000   23.547   11.626  ?   ?  0.000000 11.62646 
1 1 1   13   49    3 o   22.145   10.978  -9.2332   21.041  -9.2332   21.041   0.0000   0.0000   22.145   10.978  ?   ?  0.000000 10.97751 
1 1 1   13   49    4 o   25.441   10.915   10.959   11.407   10.959   11.407   0.0000   0.0000   25.441   10.915  ?   ?  0.000000 10.91467 
1 1 1   13   49    5 o   20.828   9.6570   1.1289   10.991   1.1289   10.991   0.0000   0.0000   20.828   9.6570  ?   ?  0.000000 9.656956 
1 1 1   13   49    6 o   30.709   11.736   18.948   11.512   18.948   11.512   0.0000   0.0000   30.709   11.736  ?   ?  0.000000 11.73641 
1 1 1   13   49    7 o   25.306   10.558   10.279   10.191   10.279   10.191   0.0000   0.0000   25.306   10.558  ?   ?  0.000000 10.55809 
1 1 1   13   49    8 o   24.399   10.792   7.9800   11.901   7.9800   11.901   0.0000   0.0000   24.399   10.792  ?   ?  0.000000 10.79225 
1 1 1   13   49    9 o   30.182   14.606   29.063   30.969   29.063   30.969   0.0000   0.0000   30.182   14.606  ?   ?  0.000000 14.60599 
1 1 1   14  -42   10 o   24.079   9.9234   3.4435   8.8491  -3.3380   11.226   14.573   14.381   22.720   10.234   35.139   13.188 -12.41855 16.69344 
1 1 1   14  -42   11 o   26.693   11.739   0.0000   13.890   0.0000   0.0000   0.0000   13.890  ?   ?    26.693   11.739 0.000000 11.73892 
1 1 1   14  -42   12 o   41.316   14.343   23.294   16.599   0.0000   0.0000   23.294   16.599  ?   ?    41.316   14.343 0.000000 14.34263 
1 1 1   14  -42   13 o   44.306   11.473   26.321   11.744   32.071   16.290   20.097   16.948   47.584   14.000   39.195   14.390 8.388905 20.07668 
1 1 1   14  -42   14 o   34.234   13.495   12.714   15.588   12.714   15.588   0.0000   0.0000   34.234   13.495  ?   ?  0.000000 13.49531 
1 1 1   14  -41    2 o   45.474   10.607   26.719   10.854   31.566   14.168   19.835   16.887   48.578   12.613   39.761   14.400 8.816925 19.14252 
1 1 1   14  -41    3 o   22.915   9.8634   0.5759   9.3735   0.8839   11.613  -0.0001   15.879   25.351   10.946   28.589   12.563 -3.237833 16.66231 
1 1 1   14  -41    4 f   72.146   9.0676   64.467   14.667   58.760   19.173   72.516   22.771   66.301   13.079   73.018   14.114 -6.716972 19.24277 
1 1 1   14  -41    5 o   54.502   9.8539   37.662   11.859   38.115   15.658   37.053   18.160   53.128   12.971   51.445   14.678 1.683403 19.58828 
1 1 1   14  -41    6 o   25.676   10.269   5.1256   9.1520   16.258   12.876  -6.2399   13.010   36.120   12.626   23.444   10.738 12.67631 16.57483 
1 1 1   14  -41    7 o   64.798   12.251   55.483   17.532   55.483   17.532   0.0000   0.0000   64.798   12.251  ?   ?  0.000000 12.25110 
1 1 1   14  -41    8 o   35.927   13.485   15.112   15.035   15.112   15.035   0.0000   0.0000   35.927   13.485  ?   ?  0.000000 13.48464 
1 1 1   14  -41    9 o   14.074   6.9103 -14.6632   7.6810 -17.9812   10.272 -10.4554   11.568   16.560   8.1020   20.339   9.5836 -3.779570 12.54939 
1 1 1   14  -41   10 o   17.758   8.2739  -6.4975   8.2216  -9.2833   10.684  -2.4522   12.874   19.736   9.2713   24.803   11.082 -5.067381 14.44900 
1 1 1   14  -41   11 o   47.171   11.205   29.360   11.936   40.657   16.549   17.112   17.231   54.363   13.373   37.760   14.376 16.60297 19.63424 
1 1 1   14  -41   12 o   61.601   9.5434   47.959   13.041   31.051   17.910   67.042   19.027   46.785   14.861   71.203   12.089 -24.41732 19.15704 
1 1 1   14  -41   14 o   51.499   14.544   37.951   17.921   0.0000   0.0000   37.951   17.921  ?   ?    51.499   14.544 0.000000 14.54406 
1 1 1   14  -41   15 o   27.926   10.953   7.3620   10.223  -8.6418   14.884   21.656   14.067   24.134   11.206   39.975   13.209 -15.84144 17.32197 
1 1 1   14  -41   16 o   37.619   13.973   18.034   16.060   0.0000   0.0000   18.034   16.060  ?   ?    37.619   13.973 0.000000 13.97296 
1 1 1   14  -41   17 o   56.973   9.9361   41.825   12.506   22.389   17.955   60.134   17.427   40.575   14.826   67.197   11.740 -26.62133 18.91116 
1 1 1   14  -41   18 o   29.674   10.751   10.312   9.4138   13.722   15.786   8.4293   11.727   34.748   13.616   29.503   11.682 5.245131 17.94060 
1 1 1   14  -41   19 o   33.882   13.514   12.337   15.804   12.337   15.804   0.0000   0.0000   33.882   13.514  ?   ?  0.000000 13.51372 
1 1 1   14  -41   20 o   22.825   10.369  -3.9756   11.820  -3.9756   11.820   0.0000   0.0000   22.825   10.369  ?   ?  0.000000 10.36946 
1 1 1   14  -41   21 o   17.511   8.6612 -25.5226   12.835 -25.5226   12.835   0.0000   0.0000   17.511   8.6612  ?   ?  0.000000 8.661197 
1 1 1   14  -40    0 o   42.930   11.433   24.037   11.452   23.006   14.788   25.583   18.102   41.819   13.526   43.868   14.988 -2.048813 20.18880 
1 1 1   14  -40    1 o   21.192   9.5266  -3.3172   9.6724   13.502   12.369 -29.7871   15.517   34.076   12.326   19.626   9.6728 14.44995 15.66860 
1 1 1   14  -40    2 o   38.777   14.458   17.899   17.226   0.0000   0.0000   17.899   17.226  ?   ?    38.777   14.458 0.000000 14.45809 
1 1 1   14  -40    3 o   32.965   13.146   9.8250   14.954   0.0000   0.0000   9.8250   14.954  ?   ?    32.965   13.146 0.000000 13.14628 
1 1 1   14  -40    4 o   28.773   10.742   8.5888   9.5155   9.0773   12.497   7.9147   14.679   31.033   12.128   31.713   12.891 -0.6806202 17.69951 
1 1 1   14  -40    5 o   42.174   11.467   23.203   11.376   34.845   15.877   10.920   16.309   50.808   13.430   34.338   13.717 16.47044 19.19697 
1 1 1   14  -40    6 o   44.357   11.110   25.558   11.272   34.228   16.235   17.489   15.661   50.227   13.716   38.044   13.854 12.18236 19.49580 
1 1 1   14  -40    7 o   42.511   10.988   23.437   10.786   28.291   14.216   16.853   16.558   46.012   12.939   37.922   14.168 8.090408 19.18727 
1 1 1   14  -40    8 o   36.824   11.849   17.254   11.357   23.599   15.955   10.740   16.168   42.289   14.071   34.141   13.652 8.147995 19.60483 
1 1 1   14  -40    9 o   79.397   11.790   81.173   20.809   81.173   20.809   0.0000   0.0000   79.397   11.790  ?   ?  0.000000 11.78978 
1 1 1   14  -40   11 o   36.646   11.692   17.168   11.076   11.374   15.589   23.074   15.740   34.111   13.481   41.789   13.977 -7.678482 19.41856 
1 1 1   14  -40   12 o   31.348   13.294   5.0400   16.580   5.0400   16.580   0.0000   0.0000   31.348   13.294  ?   ?  0.000000 13.29437 
1 1 1   14  -40   13 o   30.682   11.395   10.273   10.681   23.997   15.082  -3.5356   15.127   42.316   13.658   26.486   11.910 15.83025 18.12091 
1 1 1   14  -40   14 o   53.670   14.466   40.275   18.199   0.0000   0.0000   40.275   18.199  ?   ?    53.670   14.466 0.000000 14.46590 
1 1 1   14  -40   15 o   24.723   11.171  -4.0808   13.493   0.0000   0.0000  -4.0808   13.493  ?   ?    24.723   11.171 0.000000 11.17059 
1 1 1   14  -40   16 o   30.199   10.928   10.446   9.7240   10.376   15.455   10.492   12.511   33.156   13.316   31.667   12.201 1.489162 18.06083 
1 1 1   14  -40   17 o   32.801   10.848   13.529   9.4870  -3.8008   15.498   23.915   11.998   26.490   11.970   42.229   11.891 -15.73961 16.87222 
1 1 1   14  -40   18 o   62.040   13.820   53.607   19.151   53.607   19.151   0.0000   0.0000   62.040   13.820  ?   ?  0.000000 13.81970 
1 1 1   14  -40   19 o   51.493   10.284   34.474   11.715   22.182   17.202   45.106   15.999   40.509   14.551   57.607   12.476 -17.09809 19.16775 
1 1 1   14  -40   20 o   34.157   11.602   14.984   10.844   40.326   16.266  -5.2920   14.550   53.656   13.293   24.928   11.394 28.72810 17.50757 
1 1 1   14  -40   21 o   26.721   11.953  -1.4686   15.020  -1.4686   15.020   0.0000   0.0000   26.721   11.953  ?   ?  0.000000 11.95259 
1 1 1   14  -40   22 o   42.505   13.563   25.650   14.904   25.650   14.904   0.0000   0.0000   42.505   13.563  ?   ?  0.000000 13.56306 
1 1 1   14  -39    0 o   60.294   9.6174   45.218   12.847   41.621   16.642   50.525   20.210   56.007   13.182   60.960   14.645 -4.952465 19.70422 
1 1 1   14  -39    1 o   22.151   9.7512  -1.4739   9.6057  -0.8149   12.584  -2.3940   14.869   25.619   11.223   27.012   11.999 -1.392851 16.42974 
1 1 1   14  -39    2 o   54.167   10.436   37.079   12.489   25.498   16.289   53.596   19.453   44.059   14.191   63.494   13.763 -19.43546 19.76875 
1 1 1   14  -39    3 o   31.910   12.803   8.2667   14.272   0.0000   0.0000   8.2667   14.272  ?   ?    31.910   12.803 0.000000 12.80327 
1 1 1   14  -39    6 o   47.706   10.579   28.908   11.266   35.387   14.955   20.408   17.129   51.996   12.665   40.821   14.537 11.17511 19.28046 
1 1 1   14  -39    7 o   45.429   10.734   26.320   11.000   30.932   14.659   20.377   16.640   48.501   12.944   40.671   14.343 7.829464 19.31992 
1 1 1   14  -39    8 o   91.817   8.2111  101.550   17.101  129.433   23.988   72.738   24.385  102.336   10.368   73.569   14.969 28.76694 18.20874 
1 1 1   14  -39    9 o   25.881   10.438   4.5648   9.5398 -14.8295   13.771   22.460   13.228   21.571   10.250   41.687   12.699 -20.11557 16.31946 
1 1 1   14  -39   10 o   41.811   13.895   22.412   15.560   22.412   15.560   0.0000   0.0000   41.811   13.895  ?   ?  0.000000 13.89491 
1 1 1   14  -39   11 o   83.018   11.545   87.226   21.378   87.226   21.378   0.0000   0.0000   83.018   11.545  ?   ?  0.000000 11.54506 
1 1 1   14  -39   12 o   68.699   9.0323   57.910   13.881   47.289   19.342   69.188   19.931   59.138   14.403   73.290   12.298 -14.15193 18.93933 
1 1 1   14  -39   13 o  103.533   11.485  135.349   26.801   0.0000   0.0000  135.349   26.801  ?   ?   103.533   11.485 0.000000 11.48515 
1 1 1   14  -39   14 o   48.234   10.917   29.912   11.789   10.871   16.871   48.086   16.482   34.761   13.929   60.749   12.258 -25.98798 18.55506 
1 1 1   14  -39   15 o   46.592   11.078   28.078   11.658   21.453   16.628   34.483   16.349   41.018   14.348   50.504   13.753 -9.485554 19.87455 
1 1 1   14  -39   16 o   33.082   13.112   10.176   14.789   0.0000   0.0000   10.176   14.789  ?   ?    33.082   13.112 0.000000 13.11222 
1 1 1   14  -39   17 o  113.645   7.3945  154.988   19.160  147.889   26.777  162.436   27.427  108.188   10.947  113.699   10.646 -5.510712 15.27028 
1 1 1   14  -39   18 o   42.279   11.431   23.470   11.343   26.635   17.103   20.984   15.156   44.264   14.562   40.143   13.714 4.121174 20.00329 
1 1 1   14  -39   19 o   24.195   11.121  -7.0652   14.125  -7.0652   14.125   0.0000   0.0000   24.195   11.121  ?   ?  0.000000 11.12104 
1 1 1   14  -39   20 o   15.924   7.7243 -13.5473   8.7927   7.1220   14.051 -26.8493   11.272   30.498   12.530   15.719   7.8321 14.77891 14.77624 
1 1 1   14  -39   21 o   24.782   10.372   3.0732   9.8810   3.3507   15.220   2.8710   12.991   29.250   12.579   27.339   11.687 1.911390 17.17000 
1 1 1   14  -39   22 o   66.243   13.542   60.805   19.869   60.805   19.869   0.0000   0.0000   66.243   13.542  ?   ?  0.000000 13.54153 
1 1 1   14  -39   23 o   27.920   11.793   4.3790   12.959   4.3790   12.959   0.0000   0.0000   27.920   11.793  ?   ?  0.000000 11.79282 
1 1 1   14  -39   24 o   58.044   14.481   49.058   19.204   49.058   19.204   0.0000   0.0000   58.044   14.481  ?   ?  0.000000 14.48065 
1 1 1   14  -38    0 f   46.789   13.488   28.631   15.258   28.631   15.258   0.0000   0.0000   46.789   13.488  ?   ?  0.000000 13.48765 
1 1 1   14  -38    1 o   93.764   7.8957  105.080   16.814  119.933   22.021   84.312   26.039   99.143   9.8175   80.000   14.741 19.14346 17.71131 
1 1 1   14  -38    2 o   38.109   11.636   18.202   11.098  -1.1980   14.658   44.262   16.989   27.572   12.095   58.405   13.021 -30.83226 17.77166 
1 1 1   14  -38    3 o   63.126   9.1336   48.669   12.834   43.499   17.486   54.706   18.896   57.702   13.466   65.063   13.122 -7.361622 18.80202 
1 1 1   14  -38    4 o   55.700   13.990   40.903   17.837   0.0000   0.0000   40.903   17.837  ?   ?    55.700   13.990 0.000000 13.99003 
1 1 1   14  -38    5 o  106.480   11.550  141.081   27.742   0.0000   0.0000  141.081   27.742  ?   ?   106.480   11.550 0.000000 11.54979 
1 1 1   14  -38    6 o   47.712   14.246   29.888   16.768   0.0000   0.0000   29.888   16.768  ?   ?    47.712   14.246 0.000000 14.24589 
1 1 1   14  -38    7 o   96.954   7.4266  111.775   16.381   98.609   20.862  132.947   26.454   89.527   10.355  103.427   11.343 -13.90036 15.35900 
1 1 1   14  -38    8 o   58.838   9.5793   42.698   12.477   51.161   17.059   32.965   18.295   63.264   12.205   49.788   14.884 13.47568 19.24814 
1 1 1   14  -38    9 o   50.585   13.907   33.811   16.625   33.811   16.625   0.0000   0.0000   50.585   13.907  ?   ?  0.000000 13.90662 
1 1 1   14  -38   10 o   53.571   13.726   37.908   16.932   37.908   16.932   0.0000   0.0000   53.571   13.726  ?   ?  0.000000 13.72639 
1 1 1   14  -38   11 o   45.273   10.366   25.913   10.526   13.307   15.754   36.079   14.147   35.946   13.732   52.945   11.941 -16.99917 18.19752 
1 1 1   14  -38   13 f   65.255   13.194   55.602   19.058   55.602   19.058   0.0000   0.0000   65.255   13.194  ?   ?  0.000000 13.19375 
1 1 1   14  -38   14 o   65.590   9.0096   52.696   13.189   28.687   18.635   76.797   18.670   46.510   15.194   78.466   10.654 -31.95613 18.55749 
1 1 1   14  -38   15 o   38.598   11.763   18.970   11.348   37.372   16.297   1.6448   15.812   53.060   13.397   29.616   12.780 23.44451 18.51518 
1 1 1   14  -38   16 o   84.436   8.0637   85.995   15.419   87.469   21.664   84.483   21.951   82.985   11.713   81.240   12.160 1.744896 16.88363 
1 1 1   14  -38   17 o   67.685   12.330   59.334   18.427   0.0000   0.0000   59.334   18.427  ?   ?    67.685   12.330 0.000000 12.33019 
1 1 1   14  -38   18 f   54.020   13.468   39.102   16.620   0.0000   0.0000   39.102   16.620  ?   ?    54.020   13.468 0.000000 13.46792 
1 1 1   14  -38   19 o   34.042   11.515   14.139   10.681   30.355   16.407   2.2107   14.072   47.351   14.081   28.309   12.134 19.04226 18.58728 
1 1 1   14  -38   20 o   71.965   8.3457   63.234   13.513   77.927   20.629   52.191   17.885   77.668   11.970   62.757   12.864 14.91068 17.57196 
1 1 1   14  -38   21 o   35.875   10.982   16.471   9.8768   8.8893   13.744   24.568   14.203   31.573   12.599   42.859   13.178 -11.28615 18.23205 
1 1 1   14  -38   22 o   75.866   8.4102   70.631   14.381   77.869   20.853   64.065   19.861   77.080   12.207   69.224   12.992 7.856476 17.82738 
1 1 1   14  -38   23 o   87.124   7.7315   92.279   15.282  102.832   22.767   83.626   20.616   89.180   11.396   80.217   11.543 8.963051 16.22066 
1 1 1   14  -38   24 o   41.098   13.417   23.053   14.531   23.053   14.531   0.0000   0.0000   41.098   13.417  ?   ?  0.000000 13.41675 
1 1 1   14  -38   25 o   71.355   13.360   70.259   21.051   70.259   21.051   0.0000   0.0000   71.355   13.360  ?   ?  0.000000 13.35976 
1 1 1   14  -37    0 o   87.934   9.7912   94.044   19.403   94.044   19.403   0.0000   0.0000   87.934   9.7912  ?   ?  0.000000 9.791159 
1 1 1   14  -37    1 o   64.780   10.986   52.268   15.733   52.268   15.733   0.0000   0.0000   64.780   10.986  ?   ?  0.000000 10.98631 
1 1 1   14  -37    2 o   34.397   10.935   14.346   9.6956   0.7756   13.047   31.084   14.490   27.136   11.658   49.125   12.755 -21.98883 17.28001 
1 1 1   14  -37    3 o   42.524   9.8788   22.572   9.4458   19.563   14.324   24.887   12.565   39.993   13.333   44.197   12.065 -4.204662 17.98151 
1 1 1   14  -37    4 o   77.879   7.7714   72.318   13.689   73.796   17.978   70.278   21.119   77.551   10.372   74.400   12.846 3.151154 16.51099 
1 1 1   14  -37    5 o   82.731   7.9030   81.623   14.807   57.705   19.144  117.234   23.359   67.258   12.885   97.893   10.577 -30.63509 16.67019 
1 1 1   14  -37    6 o   68.795   13.167   60.556   20.009   0.0000   0.0000   60.556   20.009  ?   ?    68.795   13.167 0.000000 13.16690 
1 1 1   14  -37    7 o   76.620   12.578   74.150   21.327   0.0000   0.0000   74.150   21.327  ?   ?    76.620   12.578 0.000000 12.57789 
1 1 1   14  -37    8 o   33.821   11.340   13.461   10.360   13.461   10.360   0.0000   0.0000   33.821   11.340  ?   ?  0.000000 11.33984 
1 1 1   14  -37    9 o   49.167   9.1329   29.713   9.9152   27.964   12.312   32.939   16.724   46.929   11.529   50.261   13.998 -3.331875 18.13479 
1 1 1   14  -37   10 o   59.602   9.6592   43.616   12.746   45.605   17.743   41.496   18.323   59.370   13.360   56.240   14.209 3.129765 19.50377 
1 1 1   14  -37   11 o   82.647   11.966   85.526   22.012   0.0000   0.0000   85.526   22.012  ?   ?    82.647   11.966 0.000000 11.96564 
1 1 1   14  -37   12 o   51.357   10.462   33.005   11.898   27.813   16.874   38.140   16.779   46.354   14.383   54.067   13.563 -7.712845 19.76941 
1 1 1   14  -37   13 o  108.304   10.447  143.607   25.616  143.607   25.616   0.0000   0.0000  108.304   10.447  ?   ?  0.000000 10.44675 
1 1 1   14  -37   14 o   55.221   14.112   40.269   17.930   40.269   17.930   0.0000   0.0000   55.221   14.112  ?   ?  0.000000 14.11229 
1 1 1   14  -37   15 o   20.011   9.2004  -6.2405   9.6771   8.6393   14.197 -19.1528   13.225   32.287   12.831   19.863   9.5959 12.42441 16.02255 
1 1 1   14  -37   16 o   37.267   11.597   17.368   10.961   3.4990   16.324   28.754   14.790   31.021   13.175   46.893   13.202 -15.87140 18.65138 
1 1 1   14  -37   17 o   87.580   7.8638   91.954   15.620   94.411   22.388   89.622   21.805   86.645   11.559   84.379   11.577 2.265518 16.36010 
1 1 1   14  -37   18 o   52.438   13.326   36.379   16.051   0.0000   0.0000   36.379   16.051  ?   ?    52.438   13.326 0.000000 13.32646 
1 1 1   14  -37   19 o   53.336   12.223   37.063   14.625   0.0000   0.0000   37.063   14.625  ?   ?    53.336   12.223 0.000000 12.22306 
1 1 1   14  -37   20 o   47.546   13.631   30.230   15.624   0.0000   0.0000   30.230   15.624  ?   ?    47.546   13.631 0.000000 13.63063 
1 1 1   14  -37   21 o   24.987   10.264   3.5746   9.4282 -19.2013   15.218   17.763   12.011   21.737   10.448   37.459   12.196 -15.72252 16.05968 
1 1 1   14  -37   22 o   43.926   10.560   24.827   10.502   26.299   14.742   23.311   14.964   44.380   13.382   42.074   13.606 2.306023 19.08436 
1 1 1   14  -37   23 o   68.356   8.8663   57.611   13.567   64.263   19.966   51.906   18.491   69.665   12.980   62.192   13.368 7.472950 18.63248 
1 1 1   14  -37   24 f   68.327   8.8056   57.670   13.472   64.395   19.731   51.797   18.440   69.652   12.830   61.931   13.380 7.720528 18.53713 
1 1 1   14  -37   25 o   33.657   13.455   10.913   15.702   10.913   15.702   0.0000   0.0000   33.657   13.455  ?   ?  0.000000 13.45500 
1 1 1   14  -37   26 o   26.814   12.013  -2.3948   15.235  -2.3948   15.235   0.0000   0.0000   26.814   12.013  ?   ?  0.000000 12.01269 
1 1 1   14  -37   27 o   46.593   14.824   31.429   17.815   31.429   17.815   0.0000   0.0000   46.593   14.824  ?   ?  0.000000 14.82434 
1 1 1   14  -36    0 o   37.249   11.001   17.168   10.042   7.7677   12.533   34.024   16.784   30.844   12.119   51.269   13.924 -20.42488 18.45880 
1 1 1   14  -36    1 o  148.742   9.6161  265.470   32.614  265.470   32.614   0.0000   0.0000  148.742   9.6161  ?   ?  0.000000 9.616105 
1 1 1   14  -36    2 o   53.987   11.438   36.553   13.715   36.553   13.715   0.0000   0.0000   53.987   11.438  ?   ?  0.000000 11.43795 
1 1 1   14  -36    4 o   37.416   9.4626   17.307   8.1204  -4.2198   12.407   33.439   10.741   24.248   10.853   52.326   9.2944 -28.07783 14.28924 
1 1 1   14  -36    5 o   55.635   8.2750   37.257   10.233   32.114   12.614   47.155   17.500   50.673   11.161   60.963   12.924 -10.29003 17.07613 
1 1 1   14  -36    6 o   86.538   7.0961   88.267   13.954   99.508   17.775   70.212   22.527   91.354   8.5881   74.351   13.722 17.00378 16.18792 
1 1 1   14  -36    8 f   51.049   14.100   33.527   17.046   0.0000   0.0000   33.527   17.046  ?   ?    51.049   14.100 0.000000 14.10008 
1 1 1   14  -36    9 o   53.928   8.6475   35.192   10.329   26.414   12.772   51.789   17.562   45.747   12.023   64.196   12.382 -18.44881 17.25940 
1 1 1   14  -36   10 o   50.922   14.271   33.424   17.325   0.0000   0.0000   33.424   17.325  ?   ?    50.922   14.271 0.000000 14.27132 
1 1 1   14  -36   11 o  132.104   7.2269  205.269   21.803  187.225   29.891  225.783   31.871  124.344   10.587  136.852   10.233 -12.50848 14.72392 
1 1 1   14  -36   12 o   31.554   10.909   11.166   9.5989   6.1570   15.070   14.586   12.451   31.832   13.016   35.740   12.421 -3.908169 17.99140 
1 1 1   14  -36   13 o  105.535   7.3272  131.437   17.617  143.657   24.963  119.313   24.865  108.984   10.107   98.666   11.190 10.31791 15.07892 
1 1 1   14  -36   14 o   39.505   11.652   19.474   11.273   23.802   16.279   15.487   15.626   43.654   14.197   37.711   13.822 5.943111 19.81447 
1 1 1   14  -36   15 o   43.177   14.306   23.168   16.497   23.168   16.497   0.0000   0.0000   43.177   14.306  ?   ?  0.000000 14.30573 
1 1 1   14  -36   16 o  117.551   10.421  168.279   27.793  168.279   27.793   0.0000   0.0000  117.551   10.421  ?   ?  0.000000 10.42127 
1 1 1   14  -36   17 o   27.108   10.378   6.5693   9.0117   9.4320   15.772   5.1817   10.981   33.916   13.509   27.781   11.201 6.134087 17.54881 
1 1 1   14  -36   18 f   62.389   9.0652   47.470   12.586   73.971   19.514   28.593   16.470   76.955   11.406   46.855   14.148 30.09993 18.17357 
1 1 1   14  -36   19 o   34.034   11.576   13.679   10.796   22.355   16.593   7.3100   14.217   42.271   14.351   31.527   12.733 10.74337 19.18577 
1 1 1   14  -36   20 o   70.006   12.115   62.479   18.740   0.0000   0.0000   62.479   18.740  ?   ?    70.006   12.115 0.000000 12.11533 
1 1 1   14  -36   21 o   28.883   11.948   4.7138   12.894   0.0000   0.0000   4.7138   12.894  ?   ?    28.883   11.948 0.000000 11.94813 
1 1 1   14  -36   22 o   80.184   8.0976   77.640   14.681   77.118   21.456   78.100   20.132   77.327   12.532   78.474   11.535 -1.146248 17.03233 
1 1 1   14  -36   23 o   23.656   9.8282   2.5624   8.7770   1.3661   12.504   3.7244   12.323   26.589   11.418   27.713   11.590 -1.123997 16.26904 
1 1 1   14  -36   24 o   27.530   10.359   7.5854   8.8841   26.673   13.505  -6.9777   11.796   44.857   12.610   22.015   10.135 22.84184 16.17837 
1 1 1   14  -36   25 f   32.696   10.455   13.289   8.8529  -3.2512   13.427   26.010   11.775   25.156   11.273   44.574   11.460 -19.41800 16.07542 
1 1 1   14  -36   26 o   46.959   13.523   30.023   15.345   30.023   15.345   0.0000   0.0000   46.959   13.523  ?   ?  0.000000 13.52285 
1 1 1   14  -36   27 o   35.123   11.677   15.637   10.989   15.637   10.989   0.0000   0.0000   35.123   11.677  ?   ?  0.000000 11.67717 
1 1 1   14  -36   28 o   28.278   11.020   7.6580   10.293   7.6580   10.293   0.0000   0.0000   28.278   11.020  ?   ?  0.000000 11.01974 
1 1 1   14  -35    0 o   95.520   7.2902  107.422   15.843   91.949   20.077  132.958   25.792   87.204   10.238  104.713   10.904 -17.50967 14.95709 
1 1 1   14  -35    1 o   72.789   7.6136   62.750   12.517   74.057   17.330   50.421   18.097   78.338   9.8687   63.283   12.912 15.05481 16.25182 
1 1 1   14  -35    2 o   94.007   9.4808  105.749   20.153  105.749   20.153   0.0000   0.0000   94.007   9.4808  ?   ?  0.000000 9.480797 
1 1 1   14  -35    3 f   33.231   11.234   12.573   10.167   12.573   10.167   0.0000   0.0000   33.231   11.234  ?   ?  0.000000 11.23416 
1 1 1   14  -35    4 o   80.033   9.5673   76.858   17.206   76.858   17.206   0.0000   0.0000   80.033   9.5673  ?   ?  0.000000 9.567329 
1 1 1   14  -35    5 o   16.440   7.2889  -1.7540   5.4600  -2.6344   7.1381  -0.5126   8.4765   18.534   8.2686   21.666   9.3532 -3.132311 12.48404 
1 1 1   14  -35    6 o   0.0000   0.0000 -20.1228   3.5439 -20.1228   3.5439   0.0000   0.0000   0.0000   0.0000  ?   ?  0.000000 0.000000 
1 1 1   14  -35    7 o  156.363   7.0409  285.825   25.174  263.864   33.242  315.352   38.545  148.869   9.7951  162.415   10.407 -13.54686 14.29169 
1 1 1   14  -35    8 o   34.039   13.288   9.6422   14.988   0.0000   0.0000   9.6422   14.988  ?   ?    34.039   13.288 0.000000 13.28830 
1 1 1   14  -35    9 o  121.386   10.891  177.426   29.984   0.0000   0.0000  177.426   29.984  ?   ?   121.386   10.891 0.000000 10.89071 
1 1 1   14  -35   10 o   58.098   8.2374   40.379   10.664   40.871   13.283   39.488   17.885   57.783   10.411   55.668   14.024 2.115074 17.46555 
1 1 1   14  -35   11 o   80.432   7.0857   76.095   12.932   69.769   16.932   84.949   20.032   76.049   9.9508   83.732   10.679 -7.682365 14.59626 
1 1 1   14  -35   12 o   79.019   7.4371   73.681   13.314   67.983   17.133   82.367   21.153   74.921   10.243   82.022   11.571 -7.101089 15.45346 
1 1 1   14  -35   13 o   78.050   7.7300   72.097   13.649   83.917   18.130   56.632   20.738   83.570   9.6399   66.730   14.004 16.84045 17.00107 
1 1 1   14  -35   14 f   80.745   8.2538   77.495   15.063   87.111   21.175   67.643   21.433   84.453   11.214   73.384   13.227 11.06989 17.34081 
1 1 1   14  -35   15 o   23.564   10.203  -0.6223   10.147   1.6431   15.056  -2.5072   13.734   29.603   12.616   26.431   11.646 3.172153 17.16958 
1 1 1   14  -35   16 f   59.508   14.130   45.597   18.987   45.597   18.987   0.0000   0.0000   59.508   14.130  ?   ?  0.000000 14.13015 
1 1 1   14  -35   17 o   99.479   10.816  120.491   24.270  120.491   24.270   0.0000   0.0000   99.479   10.816  ?   ?  0.000000 10.81640 
1 1 1   14  -35   18 o   61.853   8.7701   46.212   12.087   51.099   16.773   40.933   17.434   63.848   11.897   56.338   13.645 7.509911 18.10328 
1 1 1   14  -35   19 o   34.568   11.441   14.171   10.552   3.8369   16.497   21.327   13.727   31.629   13.330   41.337   12.995 -9.707867 18.61593 
1 1 1   14  -35   20 o   31.041   10.756   10.872   9.3336   9.0387   16.415   11.748   11.346   34.150   13.721   32.836   11.815 1.314186 18.10703 
1 1 1   14  -35   21 o   48.084   13.428   30.079   15.367   0.0000   0.0000   30.079   15.367  ?   ?    48.084   13.428 0.000000 13.42840 
1 1 1   14  -35   22 o   54.655   13.251   39.051   16.428   0.0000   0.0000   39.051   16.428  ?   ?    54.655   13.251 0.000000 13.25068 
1 1 1   14  -35   23 o   64.289   10.762   51.826   15.300   0.0000   0.0000   51.826   15.300  ?   ?    64.289   10.762 0.000000 10.76161 
1 1 1   14  -35   24 o   53.667   9.1921   35.666   10.902   40.488   18.161   32.950   13.632   54.821   14.303   50.375   11.980 4.446053 18.65752 
1 1 1   14  -35   25 o   15.642   7.3245  -6.0862   6.5770  -7.2730   15.145  -5.8104   7.3014   25.331   11.596   16.882   7.8422 8.449152 13.99844 
1 1 1   14  -35   26 o   38.324   10.226   18.788   9.1511   33.992   12.974   3.7369   12.909   51.204   11.351   28.139   11.821 23.06516 16.38866 
1 1 1   14  -35   27 o   56.741   8.4936   39.698   10.709   39.458   14.985   39.948   15.309   54.642   12.264   54.882   12.455 -0.2395477 17.47961 
1 1 1   14  -35   28 o   28.771   11.597   6.5682   11.766   6.5682   11.766   0.0000   0.0000   28.771   11.597  ?   ?  0.000000 11.59664 
1 1 1   14  -35   29 o   49.343   11.620   32.244   12.926   32.244   12.926   0.0000   0.0000   49.343   11.620  ?   ?  0.000000 11.62020 
1 1 1   14  -34    0 o   70.408   7.4265   58.493   11.807   56.643   15.661   60.928   17.969   68.389   10.310   70.542   11.508 -2.152794 15.45088 
1 1 1   14  -34    1 o   43.502   9.6416   23.186   9.3625   19.304   13.197   27.121   13.284   40.106   12.759   46.643   12.264 -6.537289 17.69713 
1 1 1   14  -34    2 o  130.715   6.8619  199.368   20.490  208.376   27.325  187.796   30.972  132.798   9.0294  125.184   10.901 7.614723 14.15493 
1 1 1   14  -34    3 o   92.413   6.8451   99.870   14.399   99.456   19.168  100.406   21.813   91.476   9.2682   91.424   10.604 0.5215454E-01 14.08366 
1 1 1   14  -34    4 o  135.096   9.1504  215.579   28.171  215.579   28.171   0.0000   0.0000  135.096   9.1504  ?   ?  0.000000 9.150353 
1 1 1   14  -34    5 o   78.021   9.2454   72.521   16.215   72.521   16.215   0.0000   0.0000   78.021   9.2454  ?   ?  0.000000 9.245425 
1 1 1   14  -34    6 o  133.809   6.8374  208.679   20.904  219.905   28.168  194.917   31.188  136.535   9.0504  127.766   10.748 8.769653 14.05079 
1 1 1   14  -34    7 o  116.757   10.254  162.370   27.168   0.0000   0.0000  162.370   27.168  ?   ?   116.757   10.254 0.000000 10.25439 
1 1 1   14  -34    8 o   64.931   7.7063   49.849   11.247   55.777   14.066   39.338   18.729   68.311   9.2171   55.788   14.510 12.52295 17.18994 
1 1 1   14  -34    9 o   41.655   9.7517   21.253   9.1468   17.836   11.096   28.501   16.159   38.424   11.615   47.862   13.905 -9.437851 18.11780 
1 1 1   14  -34   10 o   18.973   9.1469 -17.6727   11.867   0.0000   0.0000 -17.6727   11.867  ?   ?    18.973   9.1469 0.000000 9.146922 
1 1 1   14  -34   11 o  123.178   10.785  181.479   30.149   0.0000   0.0000  181.479   30.149  ?   ?   123.178   10.785 0.000000 10.78534 
1 1 1   14  -34   12 o   34.920   10.254   14.731   8.7466   12.861   10.638   18.633   15.367   33.825   11.491   40.330   13.808 -6.505367 17.96421 
1 1 1   14  -34   13 o  115.855   6.8649  156.748   18.151  140.397   23.796  179.497   28.068  108.637   9.6555  122.747   10.063 -14.11002 13.94612 
1 1 1   14  -34   14 o  116.281   6.9187  158.010   18.360  134.149   24.224  190.221   28.144  105.949   10.095  126.458   9.7843 -20.50873 14.05865 
1 1 1   14  -34   15 o  108.332   6.9317  137.292   17.124  102.952   22.500  184.560   26.398   92.357   10.833  124.716   9.3002 -32.35970 14.27748 
1 1 1   14  -34   16 o   98.485   7.3875  113.952   16.557  120.103   23.004  107.341   23.850  100.062   10.170   94.064   11.285 5.997955 15.19139 
1 1 1   14  -34   17 o  126.950   7.1963  188.889   20.857  199.646   29.493  178.126   29.500  129.209   10.036  121.670   10.685 7.538429 14.65888 
1 1 1   14  -34   18 o   43.240   14.756   22.262   17.544   22.262   17.544   0.0000   0.0000   43.240   14.756  ?   ?  0.000000 14.75561 
1 1 1   14  -34   19 o   91.758   7.6521   99.479   15.950   94.924   22.958  103.730   22.175   87.917   11.680   92.456   10.657 -4.538750 15.81114 
1 1 1   14  -34   20 o   39.024   11.521   18.854   11.016   23.548   16.933   15.410   14.505   43.784   14.493   37.303   13.367 6.481300 19.71579 
1 1 1   14  -34   21 o   69.380   8.0954   57.530   12.634   49.698   19.665   63.036   16.487   61.984   14.151   71.800   10.312 -9.816505 17.50993 
1 1 1   14  -34   22 o  136.901   7.0932  220.667   22.185  229.576   31.773  212.191   30.991  137.783   10.130  132.324   10.298 5.458420 14.44499 
1 1 1   14  -34   23 o   22.882   10.038  -1.5151   10.100   0.0000   0.0000  -1.5151   10.100  ?   ?    22.882   10.038 0.000000 10.03818 
1 1 1   14  -34   24 f   30.780   10.995   10.380   9.8064   14.521   16.590   8.1564   12.158   37.238   14.123   30.625   11.964 6.612925 18.50973 
1 1 1   14  -34   25 o   27.652   9.7192   8.4330   7.6362   12.010   10.075   3.6055   11.705   32.244   11.175   27.303   11.347 4.941690 15.92623 
1 1 1   14  -34   26 o   19.010   8.2636  -0.6055   6.7101   10.343   8.7609 -16.1421   10.436   30.045   10.420   17.407   8.4367 12.63797 13.40760 
1 1 1   14  -34   27 o   17.932   7.8571  -0.9877   6.1709 -20.9155   10.515   9.4818   7.6214   16.226   7.9903   28.569   9.7259 -12.34272 12.58721 
1 1 1   14  -34   28 o   54.015   8.8319   36.150   10.559   42.299   14.849   29.862   15.016   57.035   11.748   47.157   13.312 9.877934 17.75436 
1 1 1   14  -34   29 o   56.353   12.111   41.844   15.179   41.844   15.179   0.0000   0.0000   56.353   12.111  ?   ?  0.000000 12.11084 
1 1 1   14  -34   31 o   51.321   12.592   35.659   14.702   35.659   14.702   0.0000   0.0000   51.321   12.592  ?   ?  0.000000 12.59231 
1 1 1   14  -33    0 o  124.995   7.1743  182.325   20.471  202.920   27.842  158.090   30.203  131.105   9.3247  114.686   11.649 16.41844 14.92176 
1 1 1   14  -33    1 o   34.878   9.2554   14.783   7.5219   11.597   9.4200   20.388   12.495   32.166   10.813   41.009   12.310 -8.843193 16.38498 
1 1 1   14  -33    2 o   65.760   7.0507   50.792   10.463   38.588   13.714   67.791   16.186   56.196   11.039   75.405   9.5792 -19.20901 14.61611 
1 1 1   14  -33    3 o  125.336   6.6942  182.714   19.164  167.754   25.411  202.446   29.184  119.246   9.3708  130.895   9.7968 -11.64895 13.55695 
1 1 1   14  -33    4 o   56.731   10.146   38.931   12.710   38.931   12.710   0.0000   0.0000   56.731   10.146  ?   ?  0.000000 10.14571 
1 1 1   14  -33    5 o  128.476   9.0665  194.068   26.532  194.068   26.532   0.0000   0.0000  128.476   9.0665  ?   ?  0.000000 9.066504 
1 1 1   14  -33    7 o   40.413   9.0232   19.827   8.1479   22.379   10.701   16.305   12.569   42.749   10.890   37.715   12.487 5.034298 16.56853 
1 1 1   14  -33    8 o   66.439   7.2078   51.828   10.803   52.104   14.386   51.472   16.357   65.969   9.8108   65.110   11.372 0.8592377 15.01943 
1 1 1   14  -33    9 o   63.983   7.8946   48.342   11.334   44.501   14.131   55.270   18.978   60.664   10.544   67.070   12.810 -6.405838 16.59138 
1 1 1   14  -33   10 o   77.670   7.6084   70.800   13.374   63.106   17.118   82.853   21.425   72.473   10.618   82.905   11.589 -10.43182 15.71799 
1 1 1   14  -33   11 o   89.341   11.716   96.136   23.418   0.0000   0.0000   96.136   23.418  ?   ?    89.341   11.716 0.000000 11.71591 
1 1 1   14  -33   12 o   78.106   12.335   74.247   21.355   0.0000   0.0000   74.247   21.355  ?   ?    78.106   12.335 0.000000 12.33544 
1 1 1   14  -33   13 o   57.109   8.4369   38.864   10.713   44.868   13.321   27.866   18.029   61.064   9.8507   47.795   14.873 13.26903 17.83950 
1 1 1   14  -33   14 o  105.345   6.9191  129.412   16.617  127.356   21.734  132.305   25.781  103.816   9.2281  105.244   10.841 -1.427765 14.23635 
1 1 1   14  -33   15 o  170.937   7.0989  340.303   27.758  336.476   37.560  344.907   41.204  168.798   9.7478  170.455   10.597 -1.656906 14.39840 
1 1 1   14  -33   16 o   66.204   7.9613   51.877   11.841   46.167   15.366   60.225   18.578   61.427   11.329   70.140   11.984 -8.713135 16.49159 
1 1 1   14  -33   17 o   84.751   7.2066   84.238   13.869   86.072   18.415   81.835   21.082   84.939   9.6266   82.116   11.515 2.823273 15.00918 
1 1 1   14  -33   18 o   54.336   9.2749   35.685   11.139   10.867   15.314   63.567   16.231   35.105   13.506   72.670   10.009 -37.56457 16.81037 
1 1 1   14  -33   19 o   59.899   14.092   45.538   19.025   45.538   19.025   0.0000   0.0000   59.899   14.092  ?   ?  0.000000 14.09229 
1 1 1   14  -33   20 o   34.545   13.829   8.6268   16.613   8.6268   16.613   0.0000   0.0000   34.545   13.829  ?   ?  0.000000 13.82948 
1 1 1   14  -33   21 o   79.675   7.8843   75.196   14.212   84.270   21.501   68.155   18.940   82.910   11.632   74.500   11.456 8.410370 16.32617 
1 1 1   14  -33   22 o   41.414   11.172   21.390   10.849   44.053   17.720   7.8012   13.721   58.775   13.444   31.876   12.632 26.89932 18.44713 
1 1 1   14  -33   23 o   25.467   9.2570   6.5098   6.9873   7.6333   9.9412   5.4128   9.8228   28.833   10.933   27.056   10.698 1.777077 15.29667 
1 1 1   14  -33   24 o   37.145   11.607   16.898   10.967   0.0000   0.0000   16.898   10.967  ?   ?    37.145   11.607 0.000000 11.60675 
1 1 1   14  -33   25 f   57.300   11.191   41.193   14.172   0.0000   0.0000   41.193   14.172  ?   ?    57.300   11.191 0.000000 11.19067 
1 1 1   14  -33   26 o   33.577   10.196   13.857   8.5364   2.2010   12.240   24.895   11.911   27.069   11.449   44.159   11.614 -17.08927 16.30791 
1 1 1   14  -33   27 f   37.931   9.7820   18.087   8.5611   10.242   11.389   28.280   12.981   31.509   11.755   46.786   12.035 -15.27706 16.82283 
1 1 1   14  -33   28 o   40.047   9.5495   20.200   8.6431   20.722   13.002   19.787   11.570   40.232   12.647   39.346   11.853 0.8861275 17.33351 
1 1 1   14  -33   29 o  102.821   10.295  131.376   23.940   0.0000   0.0000  131.376   23.940  ?   ?   102.821   10.295 0.000000 10.29466 
1 1 1   14  -33   30 o   52.869   8.4954   34.515   9.9476   42.424   13.340   24.608   14.930   57.760   10.460   42.996   13.558 14.76314 17.12337 
1 1 1   14  -33   31 o   31.611   12.140   10.265   12.357   10.265   12.357   0.0000   0.0000   31.611   12.140  ?   ?  0.000000 12.13998 
1 1 1   14  -33   32 o   32.288   12.236   11.330   12.447   11.330   12.447   0.0000   0.0000   32.288   12.236  ?   ?  0.000000 12.23608 
1 1 1   14  -32    0 f   42.184   8.7149   21.506   8.1487   22.242   10.298   20.274   13.327   42.654   10.583   41.209   12.782 1.444233 16.59408 
1 1 1   14  -32    1 o   77.130   7.0050   69.513   12.251   83.958   15.820   47.870   19.364   84.533   8.2693   62.103   13.944 22.42996 16.21128 
1 1 1   14  -32    2 o  199.269   7.4235  461.409   33.852  462.237   45.505  460.383   50.657  198.337   10.041  197.327   11.245 1.010544 15.07540 
1 1 1   14  -32    3 o   68.074   9.9633   55.337   15.088   55.337   15.088   0.0000   0.0000   68.074   9.9633  ?   ?  0.000000 9.963268 
1 1 1   14  -32    4 o  110.105   6.6444  140.772   16.693  132.258   22.117  152.041   25.446  106.085   9.1850  113.587   9.8701 -7.502075 13.48264 
1 1 1   14  -32    5 o   45.735   12.558   25.565   13.566   0.0000   0.0000   25.565   13.566  ?   ?    45.735   12.558 0.000000 12.55752 
1 1 1   14  -32    6 o  159.040   9.4920  296.333   34.449  296.333   34.449   0.0000   0.0000  159.040   9.4920  ?   ?  0.000000 9.492000 
1 1 1   14  -32    7 o  112.585   9.0147  148.604   23.072  148.604   23.072   0.0000   0.0000  112.585   9.0147  ?   ?  0.000000 9.014686 
1 1 1   14  -32    8 o   98.068   9.0931  113.003   20.210  113.003   20.210   0.0000   0.0000   98.068   9.0931  ?   ?  0.000000 9.093090 
1 1 1   14  -32    9 o  146.954   6.7909  250.381   22.815  252.963   30.780  247.232   33.990  147.026   9.1780  144.962   10.295 2.063828 13.79225 
1 1 1   14  -32   10 o  104.946   6.6556  127.889   15.930  139.850   21.610  113.654   23.574  109.281   8.6978   97.897   10.677 11.38417 13.77148 
1 1 1   14  -32   11 o  104.018   6.9623  125.815   16.506  114.962   21.263  142.275   26.185   98.791   9.5060  109.676   10.544 -10.88532 14.19675 
1 1 1   14  -32   12 o   96.406   11.464  110.906   24.841   0.0000   0.0000  110.906   24.841  ?   ?    96.406   11.464 0.000000 11.46441 
1 1 1   14  -32   13 o   61.756   13.975   47.249   19.322   0.0000   0.0000   47.249   19.322  ?   ?    61.756   13.975 0.000000 13.97537 
1 1 1   14  -32   14 o   90.541   6.9614   95.536   14.338   95.841   18.145   95.030   23.396   90.224   8.8879   88.975   11.758 1.248978 14.73925 
1 1 1   14  -32   15 o   55.463   8.3938   36.608   10.339   34.704   12.412   40.924   18.687   53.466   10.501   57.304   14.278 -3.837578 17.72401 
1 1 1   14  -32   16 o  123.209   6.6013  176.357   18.577  163.685   25.068  191.793   27.668  117.890   9.3523  127.604   9.5271 -9.713493 13.35028 
1 1 1   14  -32   17 o  204.049   7.3721  484.552   34.428  440.375   47.167  534.924   50.366  192.899   10.708  212.868   10.352 -19.96877 14.89417 
1 1 1   14  -32   18 o   31.647   10.565   11.262   8.9945   16.507   11.571   3.2548   14.298   37.463   11.950   30.098   12.528 7.364914 17.31320 
1 1 1   14  -32   19 o   59.614   8.4045   42.321   11.167   40.110   14.661   45.377   17.236   57.123   11.592   60.472   12.831 -3.348618 17.29218 
1 1 1   14  -32   20 o  116.177   9.7107  160.140   25.626  160.140   25.626   0.0000   0.0000  116.177   9.7107  ?   ?  0.000000 9.710669 
1 1 1   14  -32   22 o  128.987   6.5920  194.092   19.428  208.777   26.934  178.167   28.049  132.855   8.8948  122.131   10.109 10.72421 13.46508 
1 1 1   14  -32   23 o  131.447   6.7860  202.005   20.379  212.769   28.316  190.439   29.353  133.786   9.2904  126.051   10.246 7.734978 13.83099 
1 1 1   14  -32   24 f   51.765   9.0422   32.560   10.340   45.720   14.620   19.387   14.626   60.920   10.867   40.327   13.473 20.59345 17.30946 
1 1 1   14  -32   25 o   32.703   12.125   10.782   12.082   0.0000   0.0000   10.782   12.082  ?   ?    32.703   12.125 0.000000 12.12460 
1 1 1   14  -32   26 o   77.609   10.671   73.880   18.483   0.0000   0.0000   73.880   18.483  ?   ?    77.609   10.671 0.000000 10.67098 
1 1 1   14  -32   27 o   54.875   8.4258   36.503   10.261   50.145   15.207   25.101   13.903   63.518   10.832   44.321   12.904 19.19640 16.84807 
1 1 1   14  -32   28 o   37.680   12.585   17.291   12.761   0.0000   0.0000   17.291   12.761  ?   ?    37.680   12.585 0.000000 12.58464 
1 1 1   14  -32   29 o   83.518   7.2479   83.113   13.740   91.126   19.227   74.751   19.641   86.108   9.9215   77.039   11.470 9.068604 15.16598 
1 1 1   14  -32   30 o   35.498   9.3791   15.848   7.7456   8.5915   10.991   23.007   10.917   29.896   11.457   42.290   11.117 -12.39480 15.96402 
1 1 1   14  -32   31 o   22.734   9.6850   1.0613   8.8682   0.0000   0.0000   1.0613   8.8682  ?   ?    22.734   9.6850 0.000000 9.685028 
1 1 1   14  -32   32 o   62.957   10.625   50.513   14.790   50.513   14.790   0.0000   0.0000   62.957   10.625  ?   ?  0.000000 10.62535 
1 1 1   14  -32   33 o   41.849   13.015   23.457   13.808   23.457   13.808   0.0000   0.0000   41.849   13.015  ?   ?  0.000000 13.01538 
1 1 1   14  -31    0 o  103.290   10.505  126.195   24.530   0.0000   0.0000  126.195   24.530  ?   ?   103.290   10.505 0.000000 10.50533 
1 1 1   14  -31    1 o   75.997   6.8968   67.339   11.885   64.601   15.486   71.261   18.538   73.898   9.3501   77.305   10.751 -3.407494 14.24836 
1 1 1   14  -31    2 o   35.795   9.5198   15.455   7.9466   12.602   10.655   19.032   11.929   33.901   11.500   39.991   12.034 -6.089977 16.64516 
1 1 1   14  -31    3 o  167.814   7.0198  326.163   26.946  312.760   35.924  343.402   40.743  163.581   9.6223  171.147   10.434 -7.566238 14.19360 
1 1 1   14  -31    4 o   61.617   11.691   45.912   15.910   0.0000   0.0000   45.912   15.910  ?   ?    61.617   11.691 0.000000 11.69078 
1 1 1   14  -31    5 o   98.951   6.7124  113.580   15.136  127.227   20.144   95.884   22.939  104.396   8.4902   89.823   11.396 14.57301 14.21126 
1 1 1   14  -31    6 o  261.259   8.2395  791.845   49.286  785.610   67.510  798.961   72.121  258.816   11.406  260.639   12.104 -1.823700 16.63127 
1 1 1   14  -31    7 o  205.718   7.4250  490.031   34.959  493.477   47.476  485.951   51.667  205.561   10.106  203.591   11.112 1.970154 15.02039 
1 1 1   14  -31    8 o   97.049   9.0475  110.286   19.897  110.286   19.897   0.0000   0.0000   97.049   9.0475  ?   ?  0.000000 9.047475 
1 1 1   14  -31    9 o  172.708   9.5579  347.943   37.694  347.943   37.694   0.0000   0.0000  172.708   9.5579  ?   ?  0.000000 9.557920 
1 1 1   14  -31   10 o  177.689   7.0101  365.342   28.499  373.098   39.027  356.480   41.714  178.852   9.5532  174.507   10.476 4.345093 14.17752 
1 1 1   14  -31   11 o  166.571   6.9042  321.063   26.307  321.404   35.907  320.668   38.652  165.970   9.4768  165.537   10.235 0.4324036 13.94890 
1 1 1   14  -31   12 o   60.276   8.4760   42.940   11.389   38.044   14.118   52.062   19.272   56.043   11.378   65.320   13.322 -9.277443 17.51958 
1 1 1   14  -31   13 o  137.877   6.8480  220.192   21.577  191.867   28.601  257.606   32.871  127.957   9.8256  148.405   9.7154 -20.44790 13.81782 
1 1 1   14  -31   15 o   98.972   11.169  116.231   24.899   0.0000   0.0000  116.231   24.899  ?   ?    98.972   11.169 0.000000 11.16908 
1 1 1   14  -31   16 o   97.067   6.7328  109.463   14.889  101.406   20.097  119.267   22.168   92.762   9.5887  100.636   9.7301 -7.874908 13.66081 
1 1 1   14  -31   17 o   93.710   6.9754  102.208   14.877   89.277   19.609  119.748   22.838   86.818   10.037  100.709   10.025 -13.89066 14.18622 
1 1 1   14  -31   18 o  124.885   6.8103  181.104   19.424  158.926   26.198  208.178   28.945  116.103   9.9386  133.120   9.5483 -17.01780 13.78206 
1 1 1   14  -31   19 o  134.279   6.7431  209.389   20.691  217.266   28.340  200.398   30.278  136.061   9.1389  130.266   10.221 5.794708 13.71077 
1 1 1   14  -31   20 o   74.482   7.4288   65.084   12.515   69.026   17.061   60.491   18.416   76.038   10.032   70.563   11.801 5.474770 15.48878 
1 1 1   14  -31   21 o   54.816   8.5341   35.901   10.375   46.396   15.347   27.067   14.081   61.695   11.266   46.789   12.772 14.90626 17.03078 
1 1 1   14  -31   22 o  132.951   9.2098  208.533   27.897  208.533   27.897   0.0000   0.0000  132.951   9.2098  ?   ?  0.000000 9.209819 
1 1 1   14  -31   23 o  119.019   9.5175  167.934   25.752  167.934   25.752   0.0000   0.0000  119.019   9.5175  ?   ?  0.000000 9.517526 
1 1 1   14  -31   24 o   87.176   9.4300   90.693   18.546   90.693   18.546   0.0000   0.0000   87.176   9.4300  ?   ?  0.000000 9.430000 
1 1 1   14  -31   25 o   64.241   7.9529   49.097   11.462   53.566   16.076   44.475   16.348   66.123   10.991   59.646   12.362 6.476662 16.54157 
1 1 1   14  -31   26 o   82.269   7.2475   79.798   13.529   86.143   18.872   73.089   19.405   84.511   9.9301   77.198   11.300 7.313347 15.04299 
1 1 1   14  -31   27 o   99.706   10.076  120.112   22.716   0.0000   0.0000  120.112   22.716  ?   ?    99.706   10.076 0.000000 10.07634 
1 1 1   14  -31   28 o   28.318   10.203   8.3839   8.4649   6.0522   12.376   10.434   11.603   29.605   11.907   32.053   11.883 -2.448666 16.82191 
1 1 1   14  -31   29 o   54.522   8.1781   35.964   9.9067   30.643   14.778   40.307   13.351   48.694   12.997   56.847   10.636 -8.152737 16.79365 
1 1 1   14  -31   30 o   65.672   10.472   53.644   15.237   53.644   15.237   0.0000   0.0000   65.672   10.472  ?   ?  0.000000 10.47248 
1 1 1   14  -31   31 o   79.127   7.4611   74.928   13.374   93.398   18.688   55.536   19.149   87.342   9.4856   65.104   13.281 22.23746 16.32031 
1 1 1   14  -31   32 o   82.410   7.0401   81.113   13.173   90.053   17.936   70.645   19.410   85.636   9.2847   74.265   11.795 11.37120 15.01078 
1 1 1   14  -31   33 o   61.098   12.090   48.831   16.335   48.831   16.335   0.0000   0.0000   61.098   12.090  ?   ?  0.000000 12.09050 
1 1 1   14  -31   34 o   15.607   7.6845 -19.1302   9.7153 -19.1302   9.7153   0.0000   0.0000   15.607   7.6845  ?   ?  0.000000 7.684493 
1 1 1   14  -30    1 o  216.610   11.539  550.200   57.090   0.0000   0.0000  550.200   57.090  ?   ?   216.610   11.539 0.000000 11.53861 
1 1 1   14  -30    2 o  107.358   10.605  135.514   25.759   0.0000   0.0000  135.514   25.759  ?   ?   107.358   10.605 0.000000 10.60473 
1 1 1   14  -30    3 o   88.948   10.490   93.298   20.979   0.0000   0.0000   93.298   20.979  ?   ?    88.948   10.490 0.000000 10.48994 
1 1 1   14  -30    4 f  109.374   6.8003  138.505   16.966  157.801   22.816  114.633   25.376  116.438   8.6084   98.502   11.451 17.93599 14.32587 
1 1 1   14  -30    5 o  254.990   8.1541  752.613   47.604  768.478   65.059  734.332   69.838  256.612   11.086  250.363   12.205 6.249420 16.48785 
1 1 1   14  -30    6 o  106.653   10.238  133.328   24.725   0.0000   0.0000  133.328   24.725  ?   ?   106.653   10.238 0.000000 10.23839 
1 1 1   14  -30    7 o  305.377   8.9447  1080.89   62.551  1096.07   86.121  1063.95   91.001  306.013   12.302  301.007   13.220 5.005951 18.05811 
1 1 1   14  -30    8 o  177.509   7.0543  364.050   28.649  367.949   38.865  359.410   42.397  177.872   9.5664  175.506   10.587 2.365768 14.26876 
1 1 1   14  -30    9 o  264.613   11.392  817.482   68.943  817.482   68.943   0.0000   0.0000  264.613   11.392  ?   ?  0.000000 11.39196 
1 1 1   14  -30   10 o  121.664   9.0133  172.369   24.960  172.369   24.960   0.0000   0.0000  121.664   9.0133  ?   ?  0.000000 9.013254 
1 1 1   14  -30   11 o   58.147   7.6373   39.707   9.9345   36.659   13.668   43.121   14.465   55.140   11.195   59.972   10.924 -4.832489 15.64186 
1 1 1   14  -30   12 f  129.413   6.5605  193.567   19.400  191.995   26.667  195.335   28.274  128.391   9.1195  129.398   9.5999 -1.007324 13.24097 
1 1 1   14  -30   13 o  147.367   6.8891  251.099   23.209  243.311   30.892  261.192   35.167  144.524   9.3746  149.512   10.324 -4.988205 13.94498 
1 1 1   14  -30   14 o  161.612   10.544  305.373   38.849   0.0000   0.0000  305.373   38.849  ?   ?   161.612   10.544 0.000000 10.54357 
1 1 1   14  -30   15 o  230.404   11.403  621.696   60.041   0.0000   0.0000  621.696   60.041  ?   ?   230.404   11.403 0.000000 11.40275 
1 1 1   14  -30   16 o   83.226   10.586   82.003   19.741   0.0000   0.0000   82.003   19.741  ?   ?    83.226   10.586 0.000000 10.58613 
1 1 1   14  -30   17 o  138.899   6.6358  223.241   21.069  213.369   28.435  235.256   31.372  135.189   9.2306  141.851   9.7058 -6.661148 13.39427 
1 1 1   14  -30   18 o   84.936   6.9984   83.947   13.506   94.423   18.144   70.930   20.225   89.712   8.9415   76.899   11.853 12.81252 14.84740 
1 1 1   14  -30   19 o  174.141   6.9717  351.297   27.775  338.184   38.254  365.919   40.395  169.959   9.8605  176.756   10.010 -6.797577 14.05088 
1 1 1   14  -30   20 o   60.897   8.5031   43.918   11.547   60.950   16.259   26.585   16.402   71.501   10.209   46.907   14.109 24.59410 17.41555 
1 1 1   14  -30   21 o   61.959   8.0366   45.332   11.146   65.516   16.442   28.167   15.162   74.200   9.9138   47.915   13.323 26.28508 16.60646 
1 1 1   14  -30   22 o  120.869   6.8048  169.822   18.779  163.130   26.118  176.986   27.020  117.587   9.7775  122.537   9.6977 -4.950165 13.77119 
1 1 1   14  -30   23 o   65.016   11.754   51.578   16.874   51.578   16.874   0.0000   0.0000   65.016   11.754  ?   ?  0.000000 11.75397 
1 1 1   14  -30   24 o  103.228   9.7510  126.475   22.802  126.475   22.802   0.0000   0.0000  103.228   9.7510  ?   ?  0.000000 9.750997 
1 1 1   14  -30   25 o   30.379   10.364   10.191   8.6552   27.635   13.388  -2.3339   11.345   47.142   12.271   24.156   10.617 22.98664 16.22620 
1 1 1   14  -30   26 o   99.762   10.088  119.103   22.754   0.0000   0.0000  119.103   22.754  ?   ?    99.762   10.088 0.000000 10.08772 
1 1 1   14  -30   27 o   90.227   6.8363   95.471   14.035  115.390   19.142   72.312   20.640   98.644   8.5491   76.532   12.171 22.11170 14.87386 
1 1 1   14  -30   28 o  150.449   9.8692  270.915   33.850   0.0000   0.0000  270.915   33.850  ?   ?   150.449   9.8692 0.000000 9.869150 
1 1 1   14  -30   29 o  102.108   10.083  126.091   23.295   0.0000   0.0000  126.091   23.295  ?   ?   102.108   10.083 0.000000 10.08321 
1 1 1   14  -30   30 o   25.966   10.057   5.6238   8.5319   5.2154   12.327   5.9993   11.820   29.009   11.805   29.081   11.657 -0.7202339E-01 16.59099 
1 1 1   14  -30   31 o   53.114   8.9558   34.570   10.517   35.672   15.027   33.513   14.724   52.548   12.631   50.905   12.668 1.642635 17.88958 
1 1 1   14  -30   32 o   62.265   11.863   49.537   16.316   49.537   16.316   0.0000   0.0000   62.265   11.863  ?   ?  0.000000 11.86348 
1 1 1   14  -30   33 o   36.345   9.9174   16.704   8.4914   19.900   11.318   12.589   12.844   39.371   11.692   33.823   12.508 5.548580 17.12148 
1 1 1   14  -30   34 o   46.439   13.103   28.874   14.552   28.874   14.552   0.0000   0.0000   46.439   13.103  ?   ?  0.000000 13.10258 
1 1 1   14  -30   35 o   43.211   13.101   25.080   14.101   25.080   14.101   0.0000   0.0000   43.211   13.101  ?   ?  0.000000 13.10068 
1 1 1   14  -30   36 o   58.939   11.140   45.177   14.501   45.177   14.501   0.0000   0.0000   58.939   11.140  ?   ?  0.000000 11.14036 
1 1 1   14  -29    0 o  230.825   7.8465  616.247   41.460  623.127   55.877  607.820   61.840  231.271   10.567  227.924   11.876 3.347015 15.89707 
1 1 1   14  -29    1 o   71.616   7.0663   59.710   11.450   65.163   15.072   52.268   17.608   74.505   9.0068   65.955   12.091 8.549904 15.07727 
1 1 1   14  -29    2 o   48.465   12.302   28.447   13.689   0.0000   0.0000   28.447   13.689  ?   ?    48.465   12.302 0.000000 12.30206 
1 1 1   14  -29    3 o  243.753   11.863  693.564   66.092   0.0000   0.0000  693.564   66.092  ?   ?   243.753   11.863 0.000000 11.86329 
1 1 1   14  -29    4 o  119.223   6.6147  164.221   18.008  152.031   23.887  180.270   27.409  114.268   9.1965  124.391   9.6881 -10.12240 13.35790 
1 1 1   14  -29    5 o   74.083   7.0076   63.802   11.760   59.996   15.561   68.871   17.956   71.333   9.7724   76.357   10.539 -5.023811 14.37240 
1 1 1   14  -29    6 o  252.176   8.0275  734.728   46.348  719.593   63.317  752.199   68.028  248.654   11.136  254.033   11.713 -5.378799 16.16175 
1 1 1   14  -29    7 f  112.180   6.6126  145.415   16.930  136.345   22.586  157.046   25.577  108.198   9.1930  116.077   9.7002 -7.879105 13.36432 
1 1 1   14  -29    8 o  214.504   7.4580  531.154   36.618  513.376   49.897  551.905   53.906  210.181   10.388  217.816   10.830 -7.634933 15.00644 
1 1 1   14  -29    9 o  250.010   7.9569  721.998   45.546  706.280   62.449  739.859   66.570  246.381   11.085  252.021   11.553 -5.640060 16.01106 
1 1 1   14  -29   10 o  231.007   7.6776  616.216   40.602  630.008   55.815  600.715   59.172  232.844   10.483  227.072   11.404 5.772339 15.49020 
1 1 1   14  -29   11 f  192.822   9.8578  431.772   43.430  431.772   43.430   0.0000   0.0000  192.822   9.8578  ?   ?  0.000000 9.857803 
1 1 1   14  -29   13 o   70.576   6.8656   57.934   10.968   50.572   15.524   65.272   15.498   65.166   10.767   74.540   9.2691 -9.374763 14.20744 
1 1 1   14  -29   14 o  212.238   7.4042  520.293   35.969  554.911   49.684  482.166   52.142  218.530   9.9436  203.286   11.232 15.24452 15.00142 
1 1 1   14  -29   15 f  378.094   9.5636  1658.14   82.827  423.080  114.645  3006.66  119.795  181.717   28.454  508.854   10.269 -327.1366 30.25007 
1 1 1   14  -29   16 o  115.589   6.5696  154.486   17.337  128.496   23.095  188.038   26.240  104.808   9.7230  127.096   9.0657 -22.28849 13.29372 
1 1 1   14  -29   17 o  154.388   10.034  278.049   35.321   0.0000   0.0000  278.049   35.321  ?   ?   154.388   10.034 0.000000 10.03404 
1 1 1   14  -29   18 o  143.696   9.9433  241.099   32.553   0.0000   0.0000  241.099   32.553  ?   ?   143.696   9.9433 0.000000 9.943308 
1 1 1   14  -29   19 o  160.505   6.7227  297.819   24.681  246.267   33.340  360.330   36.713  145.132   10.083  175.968   9.1322 -30.83606 13.60411 
1 1 1   14  -29   20 o  256.256   7.9112  761.033   46.419  636.972   64.072  898.084   67.343  232.720   12.051  277.198   10.617 -44.47765 16.06058 
1 1 1   14  -29   21 o  145.803   6.8238  246.186   22.745  255.492   31.635  236.227   32.726  147.876   9.3802  141.945   10.123 5.930252 13.80117 
1 1 1   14  -29   22 o   25.933   11.218  -1.1506   12.244  -1.1506   12.244   0.0000   0.0000   25.933   11.218  ?   ?  0.000000 11.21830 
1 1 1   14  -29   23 o   26.510   9.9143   6.2772   8.1121   12.420   12.867   2.2252   10.451   34.960   12.582   25.877   10.735 9.082909 16.53937 
1 1 1   14  -29   24 o  158.028   9.6578  293.470   34.820  293.470   34.820   0.0000   0.0000  158.028   9.6578  ?   ?  0.000000 9.657815 
1 1 1   14  -29   26 o  108.188   6.7791  136.446   16.729  160.319   23.789  113.092   23.529  116.602   8.9685   97.199   10.738 19.40293 13.99092 
1 1 1   14  -29   27 o   85.671   7.1808   86.069   13.973   86.496   19.567   85.624   19.961   84.912   10.260   84.372   10.550 0.5403214 14.71621 
1 1 1   14  -29   28 o   59.630   8.1177   42.405   10.809   54.145   16.087   32.744   14.594   66.590   10.916   51.085   12.553 15.50471 16.63541 
1 1 1   14  -29   29 o   48.614   12.807   29.859   14.469   0.0000   0.0000   29.859   14.469  ?   ?    48.614   12.807 0.000000 12.80705 
1 1 1   14  -29   30 o  100.400   9.7549  121.282   22.169   0.0000   0.0000  121.282   22.169  ?   ?   100.400   9.7549 0.000000 9.754928 
1 1 1   14  -29   31 o   57.156   8.1632   39.340   10.393   43.620   15.415   35.775   14.071   58.843   11.838   53.170   11.847 5.673412 16.74815 
1 1 1   14  -29   32 o   38.688   9.9015   18.717   8.8174   32.838   13.453   8.0812   11.675   50.766   11.786   30.299   11.756 20.46688 16.64709 
1 1 1   14  -29   33 o   40.089   9.2001   20.060   8.2756   25.304   11.748   14.896   11.659   44.443   11.458   35.318   12.029 9.125122 16.61295 
1 1 1   14  -29   34 o   27.166   9.8094   7.8768   7.8291  -3.1507   10.456   21.950   11.812   22.291   9.9716   41.243   11.860 -18.95246 15.49524 
1 1 1   14  -29   35 o   30.045   10.566   10.359   9.0258   21.905   12.799  -1.0638   12.730   40.945   12.495   25.540   11.235 15.40493 16.80295 
1 1 1   14  -29   36 o   78.032   10.681   77.266   18.605   77.266   18.605   0.0000   0.0000   78.032   10.681  ?   ?  0.000000 10.68071 
1 1 1   14  -29   37 o   54.494   12.498   39.866   15.280   39.866   15.280   0.0000   0.0000   54.494   12.498  ?   ?  0.000000 12.49820 
1 1 1   14  -28    0 o  137.569   8.9420  219.673   28.048  219.673   28.048   0.0000   0.0000  137.569   8.9420  ?   ?  0.000000 8.942037 
1 1 1   14  -28    1 o   93.443   10.474  102.423   22.051   0.0000   0.0000  102.423   22.051  ?   ?    93.443   10.474 0.000000 10.47400 
1 1 1   14  -28    2 o  266.223   8.3198  818.654   50.714  817.915   69.003  819.523   74.785  265.223   11.375  265.153   12.337 0.6967163E-01 16.78107 
1 1 1   14  -28    4 o   88.158   10.502   91.226   20.807   0.0000   0.0000   91.226   20.807  ?   ?    88.158   10.502 0.000000 10.50200 
1 1 1   14  -28    5 o  180.395   7.0542  375.296   29.116  378.800   39.246  371.007   43.423  180.791   9.5028  178.666   10.650 2.125336 14.27334 
1 1 1   14  -28    6 o   78.939   6.7841   72.252   12.158   62.647   15.947   85.582   18.787   72.975   9.7785   85.493   9.7606 -12.51771 13.81620 
1 1 1   14  -28    7 o  321.640   9.1907  1196.04   67.698  1212.15   93.425  1178.21   98.234  322.570   12.659  317.656   13.521 4.913971 18.52161 
1 1 1   14  -28    8 o  231.362   7.6800  617.593   40.677  606.460   55.568  630.446   59.707  228.579   10.634  232.903   11.216 -4.323502 15.45529 
1 1 1   14  -28    9 o  378.472   10.153  1658.92   88.012  1610.68  122.182  1710.95  126.887  371.005   14.393  382.335   14.503 -11.32996 20.43286 
1 1 1   14  -28   10 o  394.791   10.488  1806.39   94.833  1794.88  131.912  1818.69  136.431  391.445   14.726  393.796   15.141 -2.350586 21.12122 
1 1 1   14  -28   11 o  157.986   6.7840  287.882   24.513  295.711   33.432  278.780   36.048  159.718   9.1693  154.852   10.212 4.865646 13.72421 
1 1 1   14  -28   12 o  163.864   9.3602  311.402   35.015  311.402   35.015   0.0000   0.0000  163.864   9.3602  ?   ?  0.000000 9.360238 
1 1 1   14  -28   13 o  148.506   9.1880  255.866   31.127  255.866   31.127   0.0000   0.0000  148.506   9.1880  ?   ?  0.000000 9.188008 
1 1 1   14  -28   14 f   73.373   6.7528   62.512   11.231   61.297   15.097   64.019   16.807   72.225   9.3360   73.662   10.229 -1.437492 13.84875 
1 1 1   14  -28   15 o   90.490   6.5816   94.776   13.560  106.992   19.081   82.313   19.274   95.835   8.7826   83.677   10.262 12.15894 13.50722 
1 1 1   14  -28   16 o   82.376   7.0204   78.753   13.131   87.158   17.591   68.175   19.734   86.365   9.0179   75.708   11.751 10.65771 14.81247 
1 1 1   14  -28   17 o  218.266   7.4455  550.089   37.200  579.821   51.563  517.815   53.721  223.416   10.094  210.793   11.157 12.62271 15.04505 
1 1 1   14  -28   18 o  258.281   11.694  778.471   69.062   0.0000   0.0000  778.471   69.062  ?   ?   258.281   11.694 0.000000 11.69435 
1 1 1   14  -28   19 o  278.234   12.155  905.501   77.344   0.0000   0.0000  905.501   77.344  ?   ?   278.234   12.155 0.000000 12.15531 
1 1 1   14  -28   20 o   18.608   7.9686  -0.2797   6.0597  -3.2798   6.9858   8.8378   12.178   18.070   8.1119   32.074   12.115 -14.00346 14.57988 
1 1 1   14  -28   21 o  224.932   10.405  590.211   53.506  590.211   53.506   0.0000   0.0000  224.932   10.405  ?   ?  0.000000 10.40477 
1 1 1   14  -28   22 o   36.809   10.838   16.084   9.7600   15.382   13.996   16.749   13.617   37.931   13.170   38.780   13.001 -0.8497658 18.50599 
1 1 1   14  -28   23 o  148.572   6.6692  255.435   22.657  262.400   31.488  247.958   32.626  149.952   9.2042  145.568   9.8347 4.384186 13.46992 
1 1 1   14  -28   24 o   79.864   10.026   75.585   17.952   0.0000   0.0000   75.585   17.952  ?   ?    79.864   10.026 0.000000 10.02551 
1 1 1   14  -28   25 o   63.238   12.040   48.669   16.817   48.669   16.817   0.0000   0.0000   63.238   12.040  ?   ?  0.000000 12.03988 
1 1 1   14  -28   26 o  105.133   9.7417  130.545   23.212  130.545   23.212   0.0000   0.0000  105.133   9.7417  ?   ?  0.000000 9.741716 
1 1 1   14  -28   27 o   54.126   12.828   36.363   15.673   36.363   15.673   0.0000   0.0000   54.126   12.828  ?   ?  0.000000 12.82843 
1 1 1   14  -28   28 o   66.781   7.6012   52.630   11.430   55.883   15.464   48.713   16.970   68.091   10.222   62.852   12.218 5.239491 15.92999 
1 1 1   14  -28   29 o   85.457   7.2064   85.711   13.986   86.603   19.582   84.782   19.984   84.907   10.269   83.862   10.633 1.045151 14.78213 
1 1 1   14  -28   30 o  158.345   9.9623  299.044   35.980   0.0000   0.0000  299.044   35.980  ?   ?   158.345   9.9623 0.000000 9.962337 
1 1 1   14  -28   31 o   20.482   9.1279  -2.9178   8.6746   0.0000   0.0000  -2.9178   8.6746  ?   ?    20.482   9.1279 0.000000 9.127877 
1 1 1   14  -28   32 o   55.260   8.4421   36.900   10.356   51.114   15.420   25.221   13.977   64.299   10.847   44.590   12.926 19.70873 16.87372 
1 1 1   14  -28   33 o   79.915   7.0700   75.633   12.819   73.631   18.505   77.480   17.774   77.275   10.736   79.682   9.9463 -2.407837 14.63500 
1 1 1   14  -28   34 o   55.775   8.2355   37.755   10.214   40.660   15.149   35.335   13.830   56.302   12.097   52.539   11.775 3.763630 16.88175 
1 1 1   14  -28   35 o   91.263   6.9133   98.967   14.356  124.187   19.533   69.338   21.172  101.421   8.4787   72.978   13.138 28.44268 15.63650 
1 1 1   14  -28   36 o   69.999   7.1788   58.822   11.357   59.121   15.864   58.509   16.265   68.545   10.424   67.970   10.799 0.5749664 15.00930 
1 1 1   14  -28   37 o  116.914   9.4410  168.824   25.089  168.824   25.089   0.0000   0.0000  116.914   9.4410  ?   ?  0.000000 9.440952 
1 1 1   14  -28   38 o   91.386   9.6344  104.317   19.880  104.317   19.880   0.0000   0.0000   91.386   9.6344  ?   ?  0.000000 9.634384 
1 1 1   14  -27    0 o  138.665   10.333  223.686   32.609   0.0000   0.0000  223.686   32.609  ?   ?   138.665   10.333 0.000000 10.33257 
1 1 1   14  -27    1 o   22.468   8.5459   4.0639   6.0850   3.4489   7.5631   5.1927   10.247   23.654   9.3765   27.867   10.955 -4.213167 14.41979 
1 1 1   14  -27    2 o  188.453   7.1815  409.471   30.968  393.675   41.450  429.428   46.592  184.300   9.8464  192.342   10.608 -8.042831 14.47322 
1 1 1   14  -27    3 o  242.366   7.8249  677.504   43.419  611.078   59.017  755.882   64.106  229.394   11.257  255.264   10.981 -25.86946 15.72560 
1 1 1   14  -27    4 o  178.915   10.595  371.608   43.260   0.0000   0.0000  371.608   43.260  ?   ?   178.915   10.595 0.000000 10.59476 
1 1 1   14  -27    5 o  182.993   10.610  388.656   44.320   0.0000   0.0000  388.656   44.320  ?   ?   182.993   10.610 0.000000 10.61039 
1 1 1   14  -27    6 o  128.017   10.026  190.524   29.188   0.0000   0.0000  190.524   29.188  ?   ?   128.017   10.026 0.000000 10.02564 
1 1 1   14  -27    7 o  271.615   8.2109  851.052   51.067  767.380   69.946  946.564   74.731  256.992   11.905  285.623   11.436 -28.63104 16.50813 
1 1 1   14  -27    8 o  268.466   8.2798  831.547   50.897  860.665   69.917  798.721   74.234  272.395   11.221  262.050   12.392 10.34509 16.71746 
1 1 1   14  -27    9 o  419.135   10.881  2034.59  104.458  1935.83  145.347  2140.09  150.225  406.609   15.622  427.708   15.346 -21.09863 21.89875 
1 1 1   14  -27   10 o  396.128   10.473  1816.27   95.018  1777.20  132.165  1858.06  136.702  389.953   14.811  398.646   14.985 -8.693146 21.06973 
1 1 1   14  -27   11 o  225.666   11.081  591.138   57.149   0.0000   0.0000  591.138   57.149  ?   ?   225.666   11.081 0.000000 11.08092 
1 1 1   14  -27   12 o  107.682   6.5059  133.874   15.985  131.558   21.787  136.574   23.526  106.389   9.0181  108.319   9.5727 -1.929977 13.15147 
1 1 1   14  -27   13 o  227.932   10.477  602.476   54.601  602.476   54.601   0.0000   0.0000  227.932   10.477  ?   ?  0.000000 10.47748 
1 1 1   14  -27   14 o   90.721   9.2191   96.017   18.907   96.017   18.907   0.0000   0.0000   90.721   9.2191  ?   ?  0.000000 9.219103 
1 1 1   14  -27   15 o  245.649   10.880  700.623   61.117  700.623   61.117   0.0000   0.0000  245.649   10.880  ?   ?  0.000000 10.88001 
1 1 1   14  -27   16 o  101.674   6.4993  119.454   15.069  135.897   21.179  102.593   21.446  108.164   8.6122   93.610   10.156 14.55384 13.31622 
1 1 1   14  -27   17 o  246.900   7.7390  703.629   43.749  662.490   60.521  748.655   63.315  238.687   11.091  253.824   10.907 -15.13666 15.55512 
1 1 1   14  -27   18 o  262.840   8.0041  797.915   48.172  736.207   66.717  865.125   69.628  251.405   11.607  272.732   11.160 -21.32660 16.10216 
1 1 1   14  -27   19 o  222.554   10.919  576.437   55.540   0.0000   0.0000  576.437   55.540  ?   ?   222.554   10.919 0.000000 10.91938 
1 1 1   14  -27   21 o  137.506   6.4524  218.289   20.283  222.426   27.617  213.445   29.885  138.395   8.7497  135.360   9.6950 3.035370 13.05946 
1 1 1   14  -27   22 o  138.300   6.5420  220.952   20.682  174.540   27.740  279.051   31.036  122.210   9.9884  155.008   8.7697 -32.79829 13.29189 
1 1 1   14  -27   23 o  314.274   12.996  1161.30   93.428   0.0000   0.0000  1161.30   93.428  ?   ?   314.274   12.996 0.000000 12.99598 
1 1 1   14  -27   24 o  223.062   7.4653  575.885   38.121  549.407   53.066  604.119   54.798  216.760   10.712  227.391   10.541 -10.63084 15.02869 
1 1 1   14  -27   25 o  136.793   6.5973  216.578   20.627  220.314   28.636  212.548   29.739  137.365   9.1456  134.760   9.6911 2.604904 13.32514 
1 1 1   14  -27   26 o  123.334   6.7183  176.375   18.923  201.592   26.872  151.568   26.652  131.311   8.9810  113.384   10.369 17.92758 13.71728 
1 1 1   14  -27   27 o   37.278   13.078   14.873   13.822   14.873   13.822   0.0000   0.0000   37.278   13.078  ?   ?  0.000000 13.07817 
1 1 1   14  -27   28 o   24.519   10.898  -3.9675   12.282  -3.9675   12.282   0.0000   0.0000   24.519   10.898  ?   ?  0.000000 10.89806 
1 1 1   14  -27   29 o  159.851   9.7220  301.697   35.458  301.697   35.458   0.0000   0.0000  159.851   9.7220  ?   ?  0.000000 9.722012 
1 1 1   14  -27   30 o  118.942   6.7267  164.986   18.267  177.856   25.862  152.173   25.804  122.586   9.2718  113.018   10.065 9.567474 13.68453 
1 1 1   14  -27   31 o   59.163   8.1405   41.776   10.749   54.197   15.941   31.421   14.555   66.647   10.803   50.006   12.680 16.64061 16.65834 
1 1 1   14  -27   33 o   92.993   6.8982  101.776   14.601  110.308   20.906   93.651   20.400   95.671   9.6647   87.775   10.336 7.896294 14.15087 
1 1 1   14  -27   34 o   92.202   6.9388  100.343   14.559  119.322   20.857   82.308   20.331   99.519   9.2480   81.591   11.162 17.92725 14.49556 
1 1 1   14  -27   35 o   34.237   10.419   14.460   8.9083   8.3669   12.738   20.292   12.463   31.157   12.225   40.079   12.348 -8.922058 17.37593 
1 1 1   14  -27   36 o  130.416   6.7929  201.285   20.239  214.076   28.449  188.179   28.798  132.618   9.4189  123.641   10.252 8.977005 13.92220 
1 1 1   14  -27   37 o   98.384   6.9896  115.414   15.662  123.819   21.806  106.458   22.509  100.248   9.6061   92.009   10.882 8.238724 14.51518 
1 1 1   14  -27   38 f   27.398   11.409   4.1420   11.867   4.1420   11.867   0.0000   0.0000   27.398   11.409  ?   ?  0.000000 11.40913 
1 1 1   14  -27   39 o   44.365   12.768   26.614   13.683   26.614   13.683   0.0000   0.0000   44.365   12.768  ?   ?  0.000000 12.76770 
1 1 1   14  -26    0 o  245.465   10.927  698.585   61.334  698.585   61.334   0.0000   0.0000  245.465   10.927  ?   ?  0.000000 10.92700 
1 1 1   14  -26    1 o  162.363   6.8920  303.824   25.594  273.107   33.981  344.093   38.908  153.497   9.7067  172.329   9.8903 -18.83278 13.85777 
1 1 1   14  -26    2 o  398.286   10.581  1835.02   96.525  1785.78  133.570  1888.84  139.647  391.141   14.924  402.162   15.174 -11.02130 21.28327 
1 1 1   14  -26    3 o   59.170   7.3397   40.902   9.7426   52.619   12.668   23.936   15.243   67.059   8.4258   45.182   13.604 21.87770 16.00225 
1 1 1   14  -26    4 o  183.933   7.0777  389.786   29.788  371.433   40.230  412.060   44.320  179.111   9.8355  188.593   10.290 -9.482147 14.23462 
1 1 1   14  -26    5 o  121.550   6.5449  170.366   18.170  163.461   24.140  179.391   27.597  118.742   8.9337  124.294   9.7638 -5.551773 13.23415 
1 1 1   14  -26    6 o  169.946   10.395  334.872   40.306   0.0000   0.0000  334.872   40.306  ?   ?   169.946   10.395 0.000000 10.39538 
1 1 1   14  -26    7 o  313.689   13.172  1144.05   94.511   0.0000   0.0000  1144.05   94.511  ?   ?   313.689   13.172 0.000000 13.17198 
1 1 1   14  -26    8 o  244.564   7.8287  689.325   43.835  659.048   59.875  724.297   64.350  238.496   10.981  249.979   11.258 -11.48346 15.72643 
1 1 1   14  -26    9 o   38.350   9.3143   17.641   8.1063   10.269   10.409   29.004   12.922   31.994   11.338   49.088   11.658 -17.09417 16.26226 
1 1 1   14  -26   10 o  130.096   6.5596  195.105   19.500  187.745   26.138  204.345   29.284  127.286   9.0159  132.713   9.6923 -5.426987 13.23738 
1 1 1   14  -26   11 o  158.846   6.7332  290.716   24.463  291.726   33.236  289.522   36.137  158.773   9.1704  158.024   10.027 0.7495728 13.58819 
1 1 1   14  -26   12 o  163.067   6.7641  306.377   25.231  299.201   34.372  314.762   37.154  160.759   9.3673  164.810   9.8792 -4.050781 13.61413 
1 1 1   14  -26   13 o  180.100   10.131  375.925   41.660   0.0000   0.0000  375.925   41.660  ?   ?   180.100   10.131 0.000000 10.13128 
1 1 1   14  -26   14 o  161.505   6.7506  300.594   24.938  332.228   34.486  265.917   36.106  169.479   8.9075  151.295   10.475 18.18417 13.75010 
1 1 1   14  -26   15 o  400.212   14.846  1871.86  135.969  1871.86  135.969   0.0000   0.0000  400.212   14.846  ?   ?  0.000000 14.84582 
1 1 1   14  -26   16 o  153.988   8.9977  274.587   31.624  274.587   31.624   0.0000   0.0000  153.988   8.9977  ?   ?  0.000000 8.997684 
1 1 1   14  -26   17 o   22.627   8.1133   4.9808   5.3450   11.673   7.1408  -3.5465   8.0603   31.535   9.2666   19.563   8.7528 11.97261 12.74687 
1 1 1   14  -26   18 o  207.429   7.1707  496.112   34.047  499.509   47.054  492.379   49.325  207.583   9.9166  205.958   10.481 1.625046 14.42916 
1 1 1   14  -26   20 o   66.077   7.0585   50.865   10.527   39.639   13.365   69.210   17.085   57.613   10.506   76.697   9.9516 -19.08372 14.47113 
1 1 1   14  -26   21 o  121.430   9.7704  171.827   26.969   0.0000   0.0000  171.827   26.969  ?   ?   121.430   9.7704 0.000000 9.770427 
1 1 1   14  -26   22 o   19.914   9.0690  -5.7242   9.1109   0.0000   0.0000  -5.7242   9.1109  ?   ?    19.914   9.0690 0.000000 9.068983 
1 1 1   14  -26   23 o  128.502   6.4920  190.709   19.062  171.820   25.476  214.738   28.734  121.477   9.2170  135.865   9.2812 -14.38799 13.08024 
1 1 1   14  -26   24 o   39.559   9.8095   18.875   8.8519   18.328   11.431   19.693   13.991   39.383   11.763   41.300   13.137 -1.917160 17.63360 
1 1 1   14  -26   25 o   52.813   8.8334   33.176   10.317   23.885   15.636   40.341   13.731   44.959   13.827   57.961   10.729 -13.00254 17.50162 
1 1 1   14  -26   26 o  158.626   6.8768  291.120   24.947  273.064   34.686  310.470   35.908  152.837   9.9541  163.102   9.6465 -10.26564 13.86140 
1 1 1   14  -26   27 o  147.192   6.8552  250.951   23.068  289.065   32.257  211.059   33.001  157.430   8.9752  133.885   10.845 23.54492 14.07720 
1 1 1   14  -26   28 o  129.731   9.5432  197.470   28.183  197.470   28.183   0.0000   0.0000  129.731   9.5432  ?   ?  0.000000 9.543210 
1 1 1   14  -26   29 o  209.729   10.418  518.031   49.934  518.031   49.934   0.0000   0.0000  209.729   10.418  ?   ?  0.000000 10.41841 
1 1 1   14  -26   30 o  108.977   6.7327  138.280   16.738  133.975   23.750  142.529   23.593  106.320   9.8563  109.826   9.4629 -3.505135 13.66354 
1 1 1   14  -26   31 o   94.145   6.9437  103.622   14.881  118.889   21.289   89.036   20.808  100.102   9.3864   86.021   10.789 14.08098 14.30029 
1 1 1   14  -26   32 o   29.080   10.198   9.0372   8.4032   19.763   13.042   1.4232   10.988   40.407   12.661   25.756   10.868 14.65104 16.68611 
1 1 1   14  -26   34 o  102.852   6.7104  124.174   15.736  122.669   21.399  125.945   23.219  101.129   9.3358  102.129   10.047 -1.000008 13.71500 
1 1 1   14  -26   35 o   39.327   9.8649   19.288   8.8774  -0.4325   11.839   44.618   13.417   25.370   11.003   60.181   10.082 -34.81058 14.92328 
1 1 1   14  -26   36 o   31.637   9.8881   12.133   7.9593   39.961   11.415 -14.1999   11.104   57.146   9.0115   18.863   9.0296 38.28221 12.75700 
1 1 1   14  -26   37 o   21.269   9.0911   0.4862   7.8599  -1.3376   11.531   2.0688   10.742   24.375   10.708   25.426   10.738 -1.050995 15.16490 
1 1 1   14  -26   38 o   48.846   8.8409   29.646   9.5355   22.181   14.136   35.878   12.917   41.251   13.214   52.851   11.019 -11.59940 17.20516 
1 1 1   14  -26   39 o   20.996   9.6689  -6.4332   10.748  -6.4332   10.748   0.0000   0.0000   20.996   9.6689  ?   ?  0.000000 9.668890 
1 1 1   14  -26   40 o   50.881   12.639   34.978   14.676   34.978   14.676   0.0000   0.0000   50.881   12.639  ?   ?  0.000000 12.63920 
1 1 1   14  -25    0 o   92.189   8.7630   98.816   18.297   98.816   18.297   0.0000   0.0000   92.189   8.7630  ?   ?  0.000000 8.763047 
1 1 1   14  -25    1 o   48.357   10.805   28.077   11.676   28.077   11.676   0.0000   0.0000   48.357   10.805  ?   ?  0.000000 10.80516 
1 1 1   14  -25    2 o  281.414   8.5437  913.067   55.054  923.875   75.373  900.706   80.606  282.366   11.669  278.532   12.657 3.834717 17.21539 
1 1 1   14  -25    3 o   32.193   9.0952   12.257   7.0071   15.669   8.9144   6.7393   11.335   36.363   10.253   30.028   11.602 6.335819 15.48364 
1 1 1   14  -25    4 o   57.133   7.3683   38.166   9.4262   45.702   12.277   27.344   14.712   62.373   8.8329   47.807   13.058 14.56653 15.76484 
1 1 1   14  -25    5 o  250.294   7.9106  721.785   45.333  659.186   61.826  794.575   66.669  238.527   11.339  261.978   11.126 -23.45128 15.88604 
1 1 1   14  -25    6 o  226.774   7.5497  592.353   39.194  543.193   53.389  649.813   57.720  216.590   10.787  236.970   10.652 -20.37996 15.15989 
1 1 1   14  -25    7 o   59.558   11.458   42.372   15.076   0.0000   0.0000   42.372   15.076  ?   ?    59.558   11.458 0.000000 11.45811 
1 1 1   14  -25    8 o  308.197   12.972  1102.94   91.444   0.0000   0.0000  1102.94   91.444  ?   ?   308.197   12.972 0.000000 12.97173 
1 1 1   14  -25    9 o  133.835   6.6077  206.413   20.210  212.207   27.390  199.488   29.943  135.418   8.8719  131.101   10.039 4.317200 13.39782 
1 1 1   14  -25   10 o  280.962   8.3880  909.980   53.966  922.387   74.511  896.292   78.266  282.161   11.544  277.930   12.315 4.230988 16.87907 
1 1 1   14  -25   11 o  265.772   8.1253  814.093   49.446  817.816   68.194  809.966   71.801  265.722   11.220  264.275   11.882 1.447083 16.34235 
1 1 1   14  -25   12 o  209.233   7.2130  504.233   34.546  485.365   47.356  525.695   50.506  204.795   10.118  213.103   10.369 -8.308197 14.48807 
1 1 1   14  -25   13 o  116.022   6.3545  155.204   16.837  165.651   23.107  143.378   24.583  119.611   8.4819  111.044   9.7562 8.567390 12.92777 
1 1 1   14  -25   14 o  127.134   6.4044  186.291   18.605  183.908   25.706  188.912   26.963  125.984   8.9590  127.646   9.2777 -1.661659 12.89724 
1 1 1   14  -25   15 o  126.763   6.2527  185.172   18.114  191.954   24.838  177.467   26.475  128.789   8.4595  123.668   9.4092 5.121300 12.65293 
1 1 1   14  -25   16 o  226.861   10.328  595.981   53.571  595.981   53.571   0.0000   0.0000  226.861   10.328  ?   ?  0.000000 10.32796 
1 1 1   14  -25   17 o  194.039   9.6543  435.819   42.810  435.819   42.810   0.0000   0.0000  194.039   9.6543  ?   ?  0.000000 9.654315 
1 1 1   14  -25   18 o  259.851   11.097  783.208   65.953  783.208   65.953   0.0000   0.0000  259.851   11.097  ?   ?  0.000000 11.09720 
1 1 1   14  -25   19 o  235.457   7.5628  639.266   40.769  634.270   56.521  644.686   58.863  233.873   10.569  235.697   10.924 -1.824051 15.20000 
1 1 1   14  -25   20 o  103.719   6.4616  124.248   15.287   96.978   20.038  162.226   23.647   91.084   9.7478  118.235   8.7872 -27.15049 13.12381 
1 1 1   14  -25   21 o   77.933   10.009   71.400   17.469   0.0000   0.0000   71.400   17.469  ?   ?    77.933   10.009 0.000000 10.00858 
1 1 1   14  -25   22 o  121.101   9.7892  170.807   26.945   0.0000   0.0000  170.807   26.945  ?   ?   121.101   9.7892 0.000000 9.789209 
1 1 1   14  -25   23 o  172.566   10.062  346.232   39.631   0.0000   0.0000  346.232   39.631  ?   ?   172.566   10.062 0.000000 10.06171 
1 1 1   14  -25   24 o  178.863   6.8530  369.213   28.047  325.631   38.245  419.928   41.256  167.296   10.018  190.191   9.4924 -22.89456 13.80097 
1 1 1   14  -25   25 o  361.868   9.7204  1519.43   80.564  1333.82  112.484  1714.94  115.443  336.445   14.619  382.528   13.184 -46.08295 19.68591 
1 1 1   14  -25   26 o  271.805   8.2777  855.457   51.518  895.323   72.012  813.663   73.734  276.840   11.371  263.497   12.240 13.34293 16.70682 
1 1 1   14  -25   27 o  261.922   8.0572  794.801   48.321  754.516   67.189  837.960   69.545  253.754   11.581  267.551   11.364 -13.79626 16.22538 
1 1 1   14  -25   28 o  173.245   6.8796  347.309   27.268  366.032   37.927  327.274   39.232  177.154   9.3723  167.188   10.286 9.966095 13.91556 
1 1 1   14  -25   29 o   37.488   10.917   16.817   9.9495   22.411   14.232   11.470   13.915   43.310   13.168   34.997   13.005 8.312458 18.50736 
1 1 1   14  -25   30 o  147.998   9.6027  257.200   32.404  257.200   32.404   0.0000   0.0000  147.998   9.6027  ?   ?  0.000000 9.602654 
1 1 1   14  -25   31 f   52.336   8.9987   32.898   10.407   44.966   15.629   23.283   13.950   60.650   11.664   43.734   12.978 16.91620 17.44959 
1 1 1   14  -25   32 f   99.787   6.8409  116.244   15.554  126.434   22.207  106.432   21.793  103.250   9.4883   94.399   10.234 8.850883 13.95555 
1 1 1   14  -25   33 o   36.472   10.107   16.259   8.7421   10.252   11.604   24.142   13.294   32.239   11.895   44.109   12.550 -11.87007 17.29142 
1 1 1   14  -25   34 o   49.015   13.037   30.388   14.903   0.0000   0.0000   30.388   14.903  ?   ?    49.015   13.037 0.000000 13.03741 
1 1 1   14  -25   35 o   84.532   10.554   87.033   20.008   0.0000   0.0000   87.033   20.008  ?   ?    84.532   10.554 0.000000 10.55417 
1 1 1   14  -25   36 o   86.662   6.9980   88.727   13.785  108.282   19.753   70.162   19.246   94.813   9.2034   75.072   11.553 19.74173 14.77095 
1 1 1   14  -25   37 o   91.077   7.0563   98.303   14.618   98.605   20.257   97.975   21.115   89.765   10.014   89.184   10.531 0.5808868 14.53207 
1 1 1   14  -25   38 o   60.404   7.8876   44.150   10.662   50.749   14.245   35.747   16.075   63.845   10.066   51.928   13.411 11.91689 16.76834 
1 1 1   14  -25   39 o   21.202   8.6284   2.5939   6.5856 -14.9206   11.079   12.165   8.1896   18.476   8.8896   31.480   10.055 -13.00425 13.42117 
1 1 1   14  -25   40 o   93.395   10.106  109.275   21.293  109.275   21.293   0.0000   0.0000   93.395   10.106  ?   ?  0.000000 10.10585 
1 1 1   14  -25   41 f   18.125   8.6501 -11.6533   10.027 -11.6533   10.027   0.0000   0.0000   18.125   8.6501  ?   ?  0.000000 8.650120 
1 1 1   14  -24    0 o  156.990   6.8613  283.894   24.634  276.205   32.989  293.584   37.035  154.517   9.3569  159.186   10.202 -4.669312 13.84348 
1 1 1   14  -24    1 o  213.748   10.227  528.362   49.970  528.362   49.970   0.0000   0.0000  213.748   10.227  ?   ?  0.000000 10.22740 
1 1 1   14  -24    2 o  209.041   10.123  505.272   48.367  505.272   48.367   0.0000   0.0000  209.041   10.123  ?   ?  0.000000 10.12314 
1 1 1   14  -24    3 o   43.621   10.514   22.837   10.390   22.837   10.390   0.0000   0.0000   43.621   10.514  ?   ?  0.000000 10.51439 
1 1 1   14  -24    4 o  135.534   6.5967  211.615   20.435  197.065   27.327  230.074   30.778  130.462   9.1958  140.959   9.5817 -10.49681 13.28052 
1 1 1   14  -24    5 o  253.025   7.9659  737.398   46.148  698.386   63.131  782.165   67.628  245.640   11.241  259.955   11.376 -14.31497 15.99262 
1 1 1   14  -24    6 o  209.957   7.4372  507.610   35.740  553.036   48.827  455.185   52.455  218.807   9.7588  198.136   11.599 20.67119 15.15831 
1 1 1   14  -24    7 o   90.920   6.3913   95.454   13.236   88.631   17.872  103.742   19.699   87.254   9.0671   94.450   9.2151 -7.196548 12.92791 
1 1 1   14  -24    8 o   95.220   9.9112  105.660   21.319   0.0000   0.0000  105.660   21.319  ?   ?    95.220   9.9112 0.000000 9.911208 
1 1 1   14  -24    9 o  130.996   9.7842  198.931   29.170   0.0000   0.0000  198.931   29.170  ?   ?   130.996   9.7842 0.000000 9.784233 
1 1 1   14  -24   10 o   88.212   10.027   90.882   19.917   0.0000   0.0000   90.882   19.917  ?   ?    88.212   10.027 0.000000 10.02682 
1 1 1   14  -24   11 o  205.238   7.2582  485.024   34.096  544.070   46.955  419.159   49.592  217.053   9.4593  190.112   11.432 26.94092 14.83785 
1 1 1   14  -24   12 o   91.351   6.3142   96.351   13.142   86.672   18.022  107.340   19.204   86.233   9.2616   96.135   8.8120 -9.902481 12.78388 
1 1 1   14  -24   13 o  138.012   6.4593  219.398   20.380  249.200   28.080  186.226   29.625  146.876   8.3743  126.615   10.295 20.26051 13.27085 
1 1 1   14  -24   14 o   81.996   6.1526   77.692   11.481   61.074   15.465   98.095   17.136   72.153   9.5866   91.940   8.2168 -19.78725 12.62615 
1 1 1   14  -24   15 o  144.891   6.4065  241.781   21.227  263.363   29.135  217.365   30.990  150.976   8.4518  136.889   9.9430 14.08661 13.04978 
1 1 1   14  -24   16 o  208.198   7.1637  499.244   34.140  522.428   47.178  473.757   49.466  212.561   9.7075  202.202   10.710 10.35921 14.45450 
1 1 1   14  -24   17 o  262.349   11.126  797.505   66.761  797.505   66.761   0.0000   0.0000  262.349   11.126  ?   ?  0.000000 11.12576 
1 1 1   14  -24   18 o   86.559   8.4539   87.156   16.562   87.156   16.562   0.0000   0.0000   86.559   8.4539  ?   ?  0.000000 8.453930 
1 1 1   14  -24   19 o  230.066   10.366  613.053   54.531  613.053   54.531   0.0000   0.0000  230.066   10.366  ?   ?  0.000000 10.36601 
1 1 1   14  -24   20 o  244.603   11.154  694.179   62.381   0.0000   0.0000  694.179   62.381  ?   ?   244.603   11.154 0.000000 11.15409 
1 1 1   14  -24   21 o  260.546   7.9580  783.054   47.476  813.777   66.098  750.311   68.236  264.883   10.909  254.086   11.747 10.79622 16.03052 
1 1 1   14  -24   22 o  173.953   6.7811  348.817   26.990  315.844   36.783  387.274   39.725  165.001   9.7681  182.820   9.5112 -17.81895 13.63375 
1 1 1   14  -24   23 o  231.328   10.983  621.862   58.078   0.0000   0.0000  621.862   58.078  ?   ?   231.328   10.983 0.000000 10.98320 
1 1 1   14  -24   24 o  172.469   9.8877  345.491   38.930   0.0000   0.0000  345.491   38.930  ?   ?   172.469   9.8877 0.000000 9.887732 
1 1 1   14  -24   25 o  164.694   6.6434  312.937   25.031  278.976   34.304  351.608   36.606  154.900   9.7093  174.084   9.2053 -19.18462 13.37939 
1 1 1   14  -24   26 o   74.730   6.4069   64.788   10.870   64.622   14.149   65.026   16.980   74.304   8.4570   74.183   10.259 0.1205368 13.29544 
1 1 1   14  -24   27 o  160.558   6.8341  297.781   25.097  312.763   35.337  282.534   35.649  163.988   9.4397  155.685   10.042 8.303284 13.78226 
1 1 1   14  -24   28 o   45.333   10.346   24.852   10.513   22.395   15.072   27.181   14.673   43.678   13.600   47.375   13.081 -3.697605 18.86954 
1 1 1   14  -24   29 o   69.320   7.2844   56.148   11.403   54.914   15.965   57.432   16.292   67.834   10.615   69.414   10.572 -1.580589 14.98115 
1 1 1   14  -24   30 o  118.710   6.8259  163.446   18.497  166.821   25.865  159.913   26.463  119.276   9.5389  116.637   9.9933 2.639175 13.81509 
1 1 1   14  -24   31 o   75.251   11.057   67.901   18.506   67.901   18.506   0.0000   0.0000   75.251   11.057  ?   ?  0.000000 11.05724 
1 1 1   14  -24   32 o   72.314   10.213   62.610   16.459   62.610   16.459   0.0000   0.0000   72.314   10.213  ?   ?  0.000000 10.21254 
1 1 1   14  -24   33 o  196.136   10.220  455.575   45.792  455.575   45.792   0.0000   0.0000  196.136   10.220  ?   ?  0.000000 10.21955 
1 1 1   14  -24   34 o  154.312   6.9122  277.845   24.390  290.633   33.797  263.946   35.234  156.642   9.4558  148.749   10.398 7.892456 14.05449 
1 1 1   14  -24   35 o  157.703   9.9968  297.145   35.955   0.0000   0.0000  297.145   35.955  ?   ?   157.703   9.9968 0.000000 9.996825 
1 1 1   14  -24   36 o   93.084   10.257  104.993   21.525   0.0000   0.0000  104.993   21.525  ?   ?    93.084   10.257 0.000000 10.25688 
1 1 1   14  -24   37 o   64.521   7.7122   49.776   11.182   54.265   16.372   45.851   15.308   65.991   11.223   60.442   11.467 5.549042 16.04578 
1 1 1   14  -24   38 o   54.321   8.7586   36.079   10.536   20.572   14.826   51.899   14.975   40.657   13.565   64.611   10.468 -23.95446 17.13420 
1 1 1   14  -24   39 o   32.421   9.9724   12.972   8.1324   2.6687   10.793   26.502   12.369   25.815   10.825   45.215   11.807 -19.40028 16.01814 
1 1 1   14  -24   40 o   49.798   12.706   32.990   14.550   32.990   14.550   0.0000   0.0000   49.798   12.706  ?   ?  0.000000 12.70556 
1 1 1   14  -24   41 o   49.169   8.8138   30.224   9.5697   19.740   14.149   39.063   12.992   39.040   13.252   55.097   10.671 -16.05739 17.01489 
1 1 1   14  -24   42 o   37.339   11.710   18.216   11.153   18.216   11.153   0.0000   0.0000   37.339   11.710  ?   ?  0.000000 11.71011 
1 1 1   14  -23    0 o   88.958   6.4963   91.417   13.157   79.273   17.553  106.987   19.875   82.410   9.4628   95.943   9.1471 -13.53362 13.16110 
1 1 1   14  -23    1 o  413.955   10.977  1979.38  104.080  2049.15  144.530  1904.23  150.005  419.783   15.043  404.175   16.223 15.60794 22.12394 
1 1 1   14  -23    2 o  325.360   12.856  1226.80   95.701  1226.80   95.701   0.0000   0.0000  325.360   12.856  ?   ?  0.000000 12.85612 
1 1 1   14  -23    3 o  167.760   9.3663  325.182   35.878  325.182   35.878   0.0000   0.0000  167.760   9.3663  ?   ?  0.000000 9.366307 
1 1 1   14  -23    4 o  272.541   11.494  859.171   71.649  859.171   71.649   0.0000   0.0000  272.541   11.494  ?   ?  0.000000 11.49352 
1 1 1   14  -23    5 o  343.012   9.4748  1356.34   74.433  1291.77  102.945  1427.08  107.746  333.764   13.482  350.853   13.421 -17.08932 19.02338 
1 1 1   14  -23    6 o  324.063   9.1154  1210.19   67.651  1148.51   93.461  1278.07   98.049  314.824   12.978  332.156   12.901 -17.33188 18.29922 
1 1 1   14  -23    7 o  124.788   6.4732  179.379   18.455  164.563   24.777  197.838   27.657  119.203   9.1367  130.744   9.2881 -11.54028 13.02870 
1 1 1   14  -23    8 o   37.715   8.8836   17.032   7.5534   13.138   9.8025   22.724   11.851   34.212   11.008   43.610   11.638 -9.397640 16.01919 
1 1 1   14  -23    9 o  274.469   8.2669  867.508   51.956  848.746   71.556  888.429   75.562  270.884   11.549  277.073   11.924 -6.189575 16.60048 
1 1 1   14  -23   10 o  248.446   11.445  714.132   65.010   0.0000   0.0000  714.132   65.010  ?   ?   248.446   11.445 0.000000 11.44503 
1 1 1   14  -23   11 o  127.350   9.4285  187.832   27.331   0.0000   0.0000  187.832   27.331  ?   ?   127.350   9.4285 0.000000 9.428540 
1 1 1   14  -23   12 o  119.522   6.3503  164.585   17.337  174.152   23.763  153.695   25.352  122.717   8.4992  115.084   9.6997 7.633171 12.89659 
1 1 1   14  -23   13 o  125.805   6.2322  182.272   17.918  146.881   24.230  224.982   26.618  112.509   9.4824  139.566   8.3577 -27.05611 12.63995 
1 1 1   14  -23   14 o  262.225   7.9228  791.881   47.572  715.412   65.717  876.069   68.954  248.560   11.565  275.248   10.950 -26.68857 15.92613 
1 1 1   14  -23   15 o  158.403   6.5374  288.861   23.688  295.912   32.438  280.806   34.674  160.038   8.8765  155.756   9.7599 4.281967 13.19271 
1 1 1   14  -23   16 o  255.081   10.932  752.908   63.777  752.908   63.777   0.0000   0.0000  255.081   10.932  ?   ?  0.000000 10.93195 
1 1 1   14  -23   17 o  241.414   7.6455  671.316   42.259  691.250   58.543  649.628   61.063  244.456   10.471  236.794   11.281 7.662064 15.39178 
1 1 1   14  -23   18 o  185.882   6.8426  397.871   29.108  407.951   40.124  386.673   42.292  187.855   9.3464  182.741   10.135 5.114548 13.78689 
1 1 1   14  -23   20 o  157.830   9.0008  288.205   32.431  288.205   32.431   0.0000   0.0000  157.830   9.0008  ?   ?  0.000000 9.000812 
1 1 1   14  -23   21 o  273.885   8.1245  865.070   50.955  824.484   70.965  908.264   73.209  266.522   11.643  279.820   11.437 -13.29782 16.32041 
1 1 1   14  -23   22 o  157.509   6.4991  285.842   23.417  283.213   32.291  288.757   34.008  156.404   9.0447  157.863   9.4403 -1.458710 13.07387 
1 1 1   14  -23   23 o  219.141   7.2825  553.592   36.534  508.603   50.441  603.239   52.987  209.378   10.543  228.167   10.156 -18.78831 14.63857 
1 1 1   14  -23   24 o  130.755   6.4573  197.202   19.296  169.476   25.847  232.112   29.002  120.743   9.4122  141.494   8.9876 -20.75116 13.01407 
1 1 1   14  -23   25 o  184.292   10.177  394.466   42.830   0.0000   0.0000  394.466   42.830  ?   ?   184.292   10.177 0.000000 10.17730 
1 1 1   14  -23   26 o   54.537   7.6870   34.970   9.3443   34.276   11.648   36.224   15.652   53.586   9.8445   54.675   12.727 -1.089077 16.09003 
1 1 1   14  -23   27 o  108.206   6.4113  135.314   15.832  113.708   20.725  165.595   24.535   98.688   9.2692  119.299   9.0385 -20.61083 12.94653 
1 1 1   14  -23   28 o   69.605   7.5492   56.569   11.853   44.260   17.539   66.918   16.082   60.388   13.051   75.408   9.5145 -15.01993 16.15068 
1 1 1   14  -23   29 o  136.176   6.8319  214.473   21.260  230.158   29.639  197.852   30.511  140.569   9.2490  130.025   10.321 10.54497 13.85853 
1 1 1   14  -23   30 o  185.045   7.0855  396.168   30.001  411.902   42.093  379.922   42.772  187.898   9.8060  180.240   10.396 7.658142 14.29085 
1 1 1   14  -23   31 o  197.416   7.2254  451.523   32.645  474.146   45.751  428.059   46.594  201.361   9.9419  191.006   10.684 10.35492 14.59384 
1 1 1   14  -23   33 o  211.149   10.452  526.031   50.436  526.031   50.436   0.0000   0.0000  211.149   10.452  ?   ?  0.000000 10.45205 
1 1 1   14  -23   34 o  111.980   6.5660  146.025   16.782  130.417   23.149  163.314   24.363  104.806   9.7465  117.619   9.1066 -12.81318 13.33879 
1 1 1   14  -23   35 o   45.335   10.026   25.244   10.143   39.961   14.317   10.413   14.373   56.915   11.371   34.186   13.102 22.72860 17.34829 
1 1 1   14  -23   36 o   48.687   12.841   29.949   14.536   0.0000   0.0000   29.949   14.536  ?   ?    48.687   12.841 0.000000 12.84141 
1 1 1   14  -23   37 o   16.808   8.1014 -13.7027   9.2978   0.0000   0.0000 -13.7027   9.2978  ?   ?    16.808   8.1014 0.000000 8.101405 
1 1 1   14  -23   38 o  108.882   6.7068  139.509   16.659  145.003   23.494  133.951   23.627  109.649   9.4382  105.087   9.9251 4.562660 13.69630 
1 1 1   14  -23   39 o   73.578   7.2258   64.513   12.031   63.434   16.112   65.874   18.088   71.708   10.079   72.495   11.248 -0.7870407 15.10329 
1 1 1   14  -23   40 o   41.152   10.073   21.496   9.4241   2.6683   13.261   40.708   13.395   28.007   11.884   56.699   10.698 -28.69214 15.98978 
1 1 1   14  -23   41 o   56.143   8.5955   38.889   10.711   29.381   14.889   49.088   15.420   46.746   13.276   61.760   11.308 -15.01365 17.43900 
1 1 1   14  -23   42 o   34.444   12.414   14.188   12.531   0.0000   0.0000   14.188   12.531  ?   ?    34.444   12.414 0.000000 12.41365 
1 1 1   14  -23   43 o   37.781   12.539   18.685   12.673   18.685   12.673   0.0000   0.0000   37.781   12.539  ?   ?  0.000000 12.53931 
1 1 1   14  -23   44 o   56.822   10.989   42.629   13.796   42.629   13.796   0.0000   0.0000   56.822   10.989  ?   ?  0.000000 10.98882 
1 1 1   14  -22    0 o  341.000   13.951  1349.18  108.828   0.0000   0.0000  1349.18  108.828  ?   ?   341.000   13.951 0.000000 13.95096 
1 1 1   14  -22    1 o  481.905   12.300  2685.08  135.767  2747.73  189.444  2618.92  194.671  485.580   17.045  473.618   17.962 11.96204 24.76233 
1 1 1   14  -22    2 o  344.127   9.5143  1364.80   74.986  1258.61  103.570  1481.79  108.708  329.479   13.742  357.676   13.281 -28.19702 19.11109 
1 1 1   14  -22    3 o  153.131   6.8074  269.937   23.837  247.667   32.101  297.311   35.590  146.341   9.6221  160.381   9.7258 -14.03999 13.68120 
1 1 1   14  -22    4 o  192.028   9.7866  425.761   42.940  425.761   42.940   0.0000   0.0000  192.028   9.7866  ?   ?  0.000000 9.786629 
1 1 1   14  -22    5 o  235.024   10.630  637.918   57.125  637.918   57.125   0.0000   0.0000  235.024   10.630  ?   ?  0.000000 10.63019 
1 1 1   14  -22    6 o  328.632   9.2673  1244.05   69.748  1264.35   96.573  1221.91  100.841  330.576   12.767  324.775   13.574 5.801422 18.63508 
1 1 1   14  -22    7 o  344.020   9.5046  1363.50   74.886  1352.87  103.836  1375.02  108.102  341.849   13.275  344.526   13.715 -2.676453 19.08712 
1 1 1   14  -22    8 o  446.952   11.448  2305.73  117.200  2289.33  163.584  2323.03  167.996  443.858   16.103  446.995   16.422 -3.137634 23.00031 
1 1 1   14  -22    9 f  428.974   11.148  2123.39  109.540  2211.77  152.866  2030.12  157.044  436.542   15.299  417.811   16.428 18.73169 22.44860 
1 1 1   14  -22   10 o  216.190   7.3915  537.781   36.579  573.635   50.340  497.673   53.242  222.961   9.8734  207.431   11.239 15.53012 14.95955 
1 1 1   14  -22   11 o  299.994   12.581  1041.47   86.330   0.0000   0.0000  1041.47   86.330  ?   ?   299.994   12.581 0.000000 12.58103 
1 1 1   14  -22   12 o  157.886   9.6615  288.142   34.802   0.0000   0.0000  288.142   34.802  ?   ?   157.886   9.6615 0.000000 9.661510 
1 1 1   14  -22   13 o  420.733   15.702  2057.83  151.182   0.0000   0.0000  2057.83  151.182  ?   ?   420.733   15.702 0.000000 15.70202 
1 1 1   14  -22   14 o  299.953   8.6370  1036.25   59.329  1059.28   82.372  1011.43   85.524  302.622   11.897  295.522   12.653 7.099762 17.36774 
1 1 1   14  -22   15 o  266.950   11.188  823.909   68.314  823.909   68.314   0.0000   0.0000  266.950   11.188  ?   ?  0.000000 11.18777 
1 1 1   14  -22   16 o   97.771   6.0891  110.226   13.580  109.768   18.414  110.772   20.107   97.313   8.3345   97.659   9.0857 -0.3453140 12.32936 
1 1 1   14  -22   17 o   71.394   6.2390   59.004   10.109   65.522   13.734   51.300   14.933   75.025   8.1143   65.934   10.209 9.091637 13.04097 
1 1 1   14  -22   18 o   89.029   9.1007   92.265   18.313   0.0000   0.0000   92.265   18.313  ?   ?    89.029   9.1007 0.000000 9.100722 
1 1 1   14  -22   19 o  130.388   6.2644  195.824   18.670  212.956   25.617  176.415   27.266  135.749   8.2711  123.299   9.7251 12.44980 12.76669 
1 1 1   14  -22   20 o  291.832   11.827  987.270   78.959  987.270   78.959   0.0000   0.0000  291.832   11.827  ?   ?  0.000000 11.82686 
1 1 1   14  -22   22 o   67.068   6.3656   52.180   9.6699   58.676   13.174   44.590   14.239   70.890   8.2609   61.268   10.516 9.621933 13.37300 
1 1 1   14  -22   23 f  136.441   9.2150  215.802   28.654   0.0000   0.0000  215.802   28.654  ?   ?   136.441   9.2150 0.000000 9.215014 
1 1 1   14  -22   24 f   82.856   6.5949   79.473   12.423   62.989   16.079  103.889   19.569   73.193   9.8310   94.435   9.1538 -21.24210 13.43286 
1 1 1   14  -22   25 o  116.259   6.3189  155.936   16.778  151.551   22.658  161.259   24.963  114.270   8.7154  117.792   9.3203 -3.521538 12.76033 
1 1 1   14  -22   26 o  226.743   10.797  597.234   55.961   0.0000   0.0000  597.234   55.961  ?   ?   226.743   10.797 0.000000 10.79693 
1 1 1   14  -22   27 o  221.415   10.818  570.121   54.743   0.0000   0.0000  570.121   54.743  ?   ?   221.415   10.818 0.000000 10.81783 
1 1 1   14  -22   28 o  275.717   8.1919  878.822   51.721  790.041   71.683  975.236   74.700  260.113   12.054  289.374   11.282 -29.26114 16.51033 
1 1 1   14  -22   29 o  357.310   9.6913  1481.32   79.309  1459.22  110.953  1504.40  113.407  352.477   13.758  357.841   13.851 -5.363892 19.52218 
1 1 1   14  -22   30 o   97.074   6.8704  109.242   15.190   92.004   20.593  129.815   22.497   88.368   10.362  105.381   9.4115 -17.01255 13.99829 
1 1 1   14  -22   31 o   74.482   7.8159   64.878   13.147   64.925   18.585   64.830   18.600   73.717   11.362   73.657   11.382 0.5993652E-01 16.08245 
1 1 1   14  -22   32 o  109.086   6.7153  138.005   16.712  144.892   22.769  129.963   24.605  111.279   9.0024  104.998   10.357 6.280334 13.72253 
1 1 1   14  -22   33 o  223.502   10.646  587.446   54.392  587.446   54.392   0.0000   0.0000  223.502   10.646  ?   ?  0.000000 10.64642 
1 1 1   14  -22   34 o   63.769   11.858   49.630   16.697   49.630   16.697   0.0000   0.0000   63.769   11.858  ?   ?  0.000000 11.85811 
1 1 1   14  -22   35 o  189.636   7.1539  419.004   31.044  421.647   43.301  416.208   44.531  188.759   10.043  187.315   10.411 1.443588 14.46561 
1 1 1   14  -22   36 o   71.921   7.7210   61.140   12.531   71.942   17.508   49.797   17.942   77.300   10.123   63.167   12.829 14.13259 16.34199 
1 1 1   14  -22   37 o   83.726   7.1815   82.562   13.651   67.769   19.005   98.327   19.620   74.209   11.547   90.521   9.6009 -16.31237 15.01716 
1 1 1   14  -22   38 o   26.111   10.993   1.9642   11.202   0.0000   0.0000   1.9642   11.202  ?   ?    26.111   10.993 0.000000 10.99298 
1 1 1   14  -22   39 o  138.314   9.6802  231.018   30.500  231.018   30.500   0.0000   0.0000  138.314   9.6802  ?   ?  0.000000 9.680227 
1 1 1   14  -22   40 o   24.458   9.3253   5.3760   7.2567   1.7502   11.615   7.6976   9.2940   26.149   11.110   28.133   10.593 -1.984797 15.35041 
1 1 1   14  -22   41 o   94.174   10.015  109.692   21.289   0.0000   0.0000  109.692   21.289  ?   ?    94.174   10.015 0.000000 10.01464 
1 1 1   14  -22   42 o   48.821   8.9506   29.788   9.6483   30.762   14.403   28.996   12.995   47.892   12.852   46.824   12.040 1.067883 17.61034 
1 1 1   14  -22   43 o   44.801   9.2262   25.442   9.1599   21.652   13.616   28.575   12.380   40.371   12.972   46.432   11.651 -6.060829 17.43637 
1 1 1   14  -22   44 o   98.248   9.9676  121.984   22.140  121.984   22.140   0.0000   0.0000   98.248   9.9676  ?   ?  0.000000 9.967613 
1 1 1   14  -22   45 f   38.245   12.662   19.907   12.924   19.907   12.924   0.0000   0.0000   38.245   12.662  ?   ?  0.000000 12.66160 
1 1 1   14  -21    0 o   69.081   6.7533   55.342   10.558   44.379   14.188   68.946   15.806   61.212   10.488   76.865   9.1493 -15.65228 13.91805 
1 1 1   14  -21    1 o  239.975   7.8663  662.725   43.216  640.852   59.283  687.532   63.133  235.524   11.010  243.915   11.322 -8.390976 15.79250 
1 1 1   14  -21    2 o  325.203   9.1647  1217.85   68.256  1090.43   94.323  1357.91   98.896  306.877   13.440  342.715   12.609 -35.83829 18.42917 
1 1 1   14  -21    3 o  174.946   6.9509  352.122   27.821  306.153   37.741  406.832   41.173  162.743   10.167  187.769   9.5970 -25.02559 13.98100 
1 1 1   14  -21    4 o  270.915   8.2682  844.547   51.290  800.705   70.556  893.679   74.692  263.261   11.720  278.150   11.740 -14.88907 16.58897 
1 1 1   14  -21    5 o  158.249   9.2302  289.055   33.340  289.055   33.340   0.0000   0.0000  158.249   9.2302  ?   ?  0.000000 9.230209 
1 1 1   14  -21    6 o  237.758   10.716  652.369   58.258  652.369   58.258   0.0000   0.0000  237.758   10.716  ?   ?  0.000000 10.71611 
1 1 1   14  -21    7 o  237.115   10.686  648.807   57.939  648.807   57.939   0.0000   0.0000  237.115   10.686  ?   ?  0.000000 10.68645 
1 1 1   14  -21    8 o  261.628   8.0906  787.464   48.467  805.802   66.918  767.230   70.291  264.241   11.072  257.686   11.931 6.555542 16.27686 
1 1 1   14  -21    9 o  305.594   8.8219  1074.80   61.738  1111.82   85.596  1034.65   89.132  310.274   12.057  299.106   13.030 11.16818 17.75265 
1 1 1   14  -21   10 o  186.423   6.9580  399.721   29.684  401.752   40.749  397.424   43.328  186.615   9.5570  185.518   10.228 1.097229 13.99785 
1 1 1   14  -21   11 o  250.855   7.8344  723.898   44.998  716.495   62.065  732.101   65.334  249.151   10.893  251.781   11.348 -2.629898 15.73023 
1 1 1   14  -21   12 o  216.212   7.2905  537.688   36.084  525.147   49.608  551.777   52.583  213.323   10.173  218.626   10.523 -5.303162 14.63629 
1 1 1   14  -21   13 o  119.505   9.2732  165.308   25.206   0.0000   0.0000  165.308   25.206  ?   ?   119.505   9.2732 0.000000 9.273186 
1 1 1   14  -21   15 o   64.313   6.2486   47.945   9.0965   58.506   12.498   36.047   13.265   70.913   7.8175   54.968   10.912 15.94555 13.42333 
1 1 1   14  -21   16 o  172.644   6.7003  342.936   26.468  377.509   36.418  304.231   38.533  180.911   8.8077  162.140   10.422 18.77101 13.64533 
1 1 1   14  -21   17 o  260.772   11.492  786.458   68.529   0.0000   0.0000  786.458   68.529  ?   ?   260.772   11.492 0.000000 11.49160 
1 1 1   14  -21   18 o  158.272   6.4862  288.290   23.484  303.680   32.396  271.248   34.092  162.188   8.7456  153.116   9.7633 9.071899 13.10750 
1 1 1   14  -21   19 o  320.180   8.9650  1181.56   65.738  1230.03   91.698  1130.31   94.291  325.902   12.296  312.146   13.207 13.75601 18.04448 
1 1 1   14  -21   20 o  162.778   6.5403  305.017   24.356  329.662   33.692  278.037   35.251  168.962   8.7279  154.945   9.9772 14.01692 13.25595 
1 1 1   14  -21   21 o  238.833   7.5648  656.967   41.366  670.769   57.492  642.152   59.563  240.814   10.439  235.479   11.065 5.334717 15.21193 
1 1 1   14  -21   22 o  172.229   9.1643  342.967   36.053  342.967   36.053   0.0000   0.0000  172.229   9.1643  ?   ?  0.000000 9.164342 
1 1 1   14  -21   23 o  197.875   9.6940  453.004   43.840  453.004   43.840   0.0000   0.0000  197.875   9.6940  ?   ?  0.000000 9.693963 
1 1 1   14  -21   24 o  243.528   7.6354  683.579   42.574  670.143   59.248  697.924   61.217  240.457   10.776  245.366   10.911 -4.909149 15.33466 
1 1 1   14  -21   25 o   48.864   6.8196   27.999   7.4314   27.946   10.420   28.054   10.602   48.337   9.7400   48.411   9.8876 -0.7402420E-01 13.87920 
1 1 1   14  -21   26 o  154.320   6.4946  274.462   22.925  256.148   31.246  295.813   33.737  148.656   9.2142  159.785   9.2499 -11.12900 13.05612 
1 1 1   14  -21   27 o  374.798   14.415  1644.22  123.624   0.0000   0.0000  1644.22  123.624  ?   ?   374.798   14.415 0.000000 14.41507 
1 1 1   14  -21   28 o   68.620   11.609   56.166   17.611   0.0000   0.0000   56.166   17.611  ?   ?    68.620   11.609 0.000000 11.60880 
1 1 1   14  -21   29 o  154.184   6.6401  274.347   23.415  264.786   31.683  285.855   34.758  150.997   9.1965  156.794   9.7177 -5.796997 13.37945 
1 1 1   14  -21   30 f   86.538   6.6265   86.795   13.046   72.095   16.638  110.258   21.020   78.333   9.4563   97.082   9.5693 -18.74883 13.45335 
1 1 1   14  -21   31 o  112.268   6.7853  145.893   17.382  165.622   24.881  127.087   24.292  119.187   9.1771  104.062   10.319 15.12523 13.80918 
1 1 1   14  -21   32 o  152.645   6.7748  269.509   23.648  270.415   33.304  268.586   33.585  152.217   9.5928  151.666   9.7106 0.5509491 13.64979 
1 1 1   14  -21   33 f  154.124   6.6925  274.973   23.590  271.463   32.685  278.789   34.080  152.411   9.4004  154.373   9.6788 -1.961990 13.49252 
1 1 1   14  -21   34 o   64.083   11.818   49.870   16.722   49.870   16.722   0.0000   0.0000   64.083   11.818  ?   ?  0.000000 11.81781 
1 1 1   14  -21   35 o  135.860   9.5257  217.415   29.480  217.415   29.480   0.0000   0.0000  135.860   9.5257  ?   ?  0.000000 9.525720 
1 1 1   14  -21   36 o  147.563   6.7017  253.474   22.611  252.317   31.261  254.744   32.746  146.160   9.3792  146.669   9.7952 -0.5089722 13.56156 
1 1 1   14  -21   37 o   59.597   8.5165   42.512   11.305   52.688   15.995   32.357   15.980   65.640   11.020   50.635   13.515 15.00427 17.43820 
1 1 1   14  -21   38 o   67.599   10.254   55.694   15.392   55.694   15.392   0.0000   0.0000   67.599   10.254  ?   ?  0.000000 10.25374 
1 1 1   14  -21   39 o  101.035   10.197  123.820   23.294   0.0000   0.0000  123.820   23.294  ?   ?   101.035   10.197 0.000000 10.19662 
1 1 1   14  -21   40 o  111.504   10.190  151.565   25.760   0.0000   0.0000  151.565   25.760  ?   ?   111.504   10.190 0.000000 10.19022 
1 1 1   14  -21   41 o   49.965   8.6548   30.701   9.5544   28.904   12.695   33.049   14.511   47.316   11.756   50.301   12.609 -2.984837 17.23922 
1 1 1   14  -21   42 o   66.212   7.8763   53.137   11.721   49.003   16.262   57.607   16.909   61.475   11.970   67.121   11.396 -5.645473 16.52752 
1 1 1   14  -21   43 o  111.327   6.9273  148.122   17.592  151.303   24.109  144.499   25.727  110.474   9.6152  107.076   10.621 3.398048 14.32663 
1 1 1   14  -21   44 o   38.119   11.095   18.999   10.279   11.526   13.156   30.715   16.472   32.735   12.538   46.983   14.141 -14.24718 18.89848 
1 1 1   14  -21   45 o  115.577   9.7399  168.408   25.566  168.408   25.566   0.0000   0.0000  115.577   9.7399  ?   ?  0.000000 9.739915 
1 1 1   14  -21   46 o   23.352   10.043   1.4233   9.7030   1.4233   9.7030   0.0000   0.0000   23.352   10.043  ?   ?  0.000000 10.04321 
1 1 1   14  -20    0 o  441.405   11.496  2247.56  116.227  2300.75  162.186  2191.40  166.645  445.313   15.913  434.297   16.770 11.01578 23.11793 
1 1 1   14  -20    1 o  591.295   14.409  4042.05  195.316  3917.58  273.913  4170.81  278.584  579.166   20.664  597.774   20.359 -18.60834 29.00811 
1 1 1   14  -20    2 o  346.024   9.7001  1378.61   76.869  1459.12  106.765  1291.97  110.764  355.332   13.129  334.028   14.499 21.30389 19.56050 
1 1 1   14  -20    3 o  428.450   11.102  2115.60  108.951  2015.11  151.846  2222.23  156.415  416.947   15.916  437.973   15.604 -21.02582 22.28852 
1 1 1   14  -20    4 f  300.106   8.7011  1036.18   59.799  909.154   82.598  1176.09   86.687  280.456   12.881  319.248   11.865 -38.79166 17.51342 
1 1 1   14  -20    5 o  370.804   10.050  1583.14   85.353  1600.28  118.684  1564.78  122.837  372.036   13.940  367.727   14.600 4.309143 20.18689 
1 1 1   14  -20    6 o  584.170   20.176  3975.29  269.789  3975.29  269.789   0.0000   0.0000  584.170   20.176  ?   ?  0.000000 20.17616 
1 1 1   14  -20    7 o  112.318   8.8049  145.898   22.490  145.898   22.490   0.0000   0.0000  112.318   8.8049  ?   ?  0.000000 8.804873 
1 1 1   14  -20    8 f  751.307   25.410  6631.67  437.013  6631.67  437.013   0.0000   0.0000  751.307   25.410  ?   ?  0.000000 25.40988 
1 1 1   14  -20    9 o  707.393   17.014  5797.57  275.910  6216.68  388.156  5369.53  392.269  728.798   23.263  675.951   25.359 52.84729 34.41288 
1 1 1   14  -20   10 o  100.417   6.2303  116.193   14.271  128.519   19.303  101.332   21.195  105.456   8.0454   93.311   10.068 12.14498 12.88739 
1 1 1   14  -20   11 o   59.485   6.3851   41.087   8.5710   37.897   11.232   45.534   13.261   56.733   8.9312   62.199   9.6099 -5.465721 13.11931 
1 1 1   14  -20   12 o  212.014   7.2441  516.878   35.157  530.478   48.428  501.725   51.119  214.497   9.8751  208.478   10.732 6.019333 14.58415 
1 1 1   14  -20   13 f  126.474   8.5795  184.722   24.728  184.722   24.728   0.0000   0.0000  126.474   8.5795  ?   ?  0.000000 8.579530 
1 1 1   14  -20   14 o  199.337   10.302  458.652   46.916   0.0000   0.0000  458.652   46.916  ?   ?   199.337   10.302 0.000000 10.30170 
1 1 1   14  -20   16 o  315.306   12.796  1149.68   92.297   0.0000   0.0000  1149.68   92.297  ?   ?   315.306   12.796 0.000000 12.79554 
1 1 1   14  -20   17 o  436.749   11.175  2200.54  111.800  2246.93  156.634  2152.37  159.625  440.015   15.553  430.418   16.206 9.597290 22.46183 
1 1 1   14  -20   18 o  169.895   6.6286  332.068   25.767  347.223   35.494  315.182   37.466  173.476   8.9555  165.125   9.9435 8.350830 13.38190 
1 1 1   14  -20   19 o   87.522   9.0717   89.116   17.938   0.0000   0.0000   89.116   17.938  ?   ?    87.522   9.0717 0.000000 9.071691 
1 1 1   14  -20   20 o  274.191   8.1418  865.708   51.120  887.851   71.111  842.025   73.541  277.112   11.217  269.702   11.924 7.410248 16.37076 
1 1 1   14  -20   21 o  243.502   7.6207  682.656   42.487  671.707   58.959  694.483   61.281  241.022   10.697  245.034   10.937 -4.011993 15.29869 
1 1 1   14  -20   22 o  192.206   6.8861  425.280   30.293  444.163   41.958  404.721   43.780  196.079   9.3615  187.001   10.252 9.077881 13.88297 
1 1 1   14  -20   24 o   86.235   8.4479   86.491   16.487   86.491   16.487   0.0000   0.0000   86.235   8.4479  ?   ?  0.000000 8.447923 
1 1 1   14  -20   25 o  100.534   6.0510  116.595   13.881  114.351   19.216  119.044   20.073   99.242   8.5290  101.241   8.7343 -1.999428 12.20786 
1 1 1   14  -20   26 o  170.270   6.5933  333.999   25.687  311.146   35.598  358.825   37.104  163.876   9.5165  176.078   9.2242 -12.20149 13.25330 
1 1 1   14  -20   27 o  224.821   7.3708  582.719   37.937  544.101   52.527  624.830   54.851  216.559   10.613  232.175   10.331 -15.61604 14.81106 
1 1 1   14  -20   29 o  149.955   9.8252  261.368   33.590   0.0000   0.0000  261.368   33.590  ?   ?   149.955   9.8252 0.000000 9.825232 
1 1 1   14  -20   30 o  193.822   6.9890  433.522   31.003  425.234   42.726  442.739   45.057  191.343   9.7728  195.164   10.105 -3.820862 14.05783 
1 1 1   14  -20   31 o   90.905   6.3971   95.658   13.246   78.327   17.725  117.577   19.934   81.652   9.6562  100.442   8.7444 -18.79030 13.02711 
1 1 1   14  -20   32 o  161.775   6.9183  302.475   25.598  333.864   35.601  268.875   36.833  169.453   9.1990  151.632   10.664 17.82106 14.08342 
1 1 1   14  -20   33 o  100.597   6.9805  117.434   15.998  116.013   22.316  118.937   22.947   99.363   9.9296  100.580   10.088 -1.217049 14.15505 
1 1 1   14  -20   34 o  278.217   8.3267  899.271   53.048  867.684   73.922  932.808   76.170  271.389   11.911  281.457   11.832 -10.06769 16.78846 
1 1 1   14  -20   35 o  148.015   6.8021  254.171   23.019  298.742   32.301  208.178   32.812  159.849   8.8492  132.653   10.886 27.19655 14.02875 
1 1 1   14  -20   36 o  115.474   9.5572  157.480   25.073  157.480   25.073   0.0000   0.0000  115.474   9.5572  ?   ?  0.000000 9.557247 
1 1 1   14  -20   37 o   99.178   9.7392  117.083   21.858  117.083   21.858   0.0000   0.0000   99.178   9.7392  ?   ?  0.000000 9.739170 
1 1 1   14  -20   38 o   32.671   11.597   11.436   10.892   11.436   10.892   0.0000   0.0000   32.671   11.597  ?   ?  0.000000 11.59668 
1 1 1   14  -20   39 o  124.341   6.8316  181.250   19.398  189.609   26.851  172.125   28.055  125.973   9.3650  119.460   10.346 6.512230 13.95516 
1 1 1   14  -20   40 o  125.175   10.081  189.629   28.683   0.0000   0.0000  189.629   28.683  ?   ?   125.175   10.081 0.000000 10.08058 
1 1 1   14  -20   41 o  110.918   6.5937  144.978   16.690  140.056   22.891  150.565   24.388  107.531   9.3797  111.345   9.6497 -3.814621 13.45721 
1 1 1   14  -20   42 o   45.706   9.7126   26.265   9.8626   22.368   13.735   30.412   14.170   41.610   12.987   48.133   12.671 -6.523251 18.14457 
1 1 1   14  -20   43 o   22.946   9.7180   1.4719   8.8391   0.4463   11.131   3.2224   14.543   24.731   10.697   29.146   12.409 -4.414597 16.38348 
1 1 1   14  -20   44 o   95.998   7.1085  110.643   15.533  111.405   20.047  109.498   24.570   94.804   9.3455   91.885   11.947 2.918495 15.16778 
1 1 1   14  -20   45 o   64.821   8.2576   51.829   11.993   48.007   15.220   58.086   19.476   60.515   11.389   65.156   13.484 -4.641136 17.64996 
1 1 1   14  -20   46 o   45.993   12.155   29.039   13.007   29.039   13.007   0.0000   0.0000   45.993   12.155  ?   ?  0.000000 12.15472 
1 1 1   14  -20   47 o   23.232   9.4900   3.7996   8.0024   3.7996   8.0024   0.0000   0.0000   23.232   9.4900  ?   ?  0.000000 9.490034 
1 1 1   14  -19    0 o  405.382   10.833  1893.37  100.586  1984.36  140.375  1797.34  144.203  414.099   14.811  393.759   16.009 20.33942 21.80921 
1 1 1   14  -19    1 o  156.206   6.8915  280.711   24.617  283.946   33.524  276.925   36.266  156.863   9.3652  154.797   10.278 2.065887 13.90475 
1 1 1   14  -19    2 f  476.994   12.115  2623.22  132.364  2583.52  185.184  2664.68  189.265  471.991   17.143  479.321   17.253 -7.329742 24.32166 
1 1 1   14  -19    3 o  140.606   6.6852  227.471   21.487  208.763   29.151  249.725   31.795  134.411   9.5224  147.071   9.4808 -12.66096 13.43735 
1 1 1   14  -19    4 o  352.475   9.7197  1429.72   78.463  1414.48  108.991  1446.12  113.048  349.923   13.613  353.748   13.968 -3.824951 19.50391 
1 1 1   14  -19    5 o  167.676   6.8844  323.318   26.407  303.521   35.985  346.416   38.871  162.182   9.7236  173.290   9.8250 -11.10835 13.82312 
1 1 1   14  -19    6 o  287.619   8.5175  951.320   56.098  908.829   77.705  997.573   81.072  280.644   12.106  294.060   12.052 -13.41541 17.08255 
1 1 1   14  -19    7 o  809.939   19.011  7608.73  352.986  7393.51  497.126  7827.58  501.296  792.967   27.388  816.356   26.823 -23.38837 38.33517 
1 1 1   14  -19    8 o   57.563   9.9142   39.180   12.611   39.180   12.611   0.0000   0.0000   57.563   9.9142  ?   ?  0.000000 9.914226 
1 1 1   14  -19    9 o  207.528   9.9844  496.410   47.361  496.410   47.361   0.0000   0.0000  207.528   9.9844  ?   ?  0.000000 9.984425 
1 1 1   14  -19   10 o  183.524   9.5017  388.250   39.839  388.250   39.839   0.0000   0.0000  183.524   9.5017  ?   ?  0.000000 9.501708 
1 1 1   14  -19   11 o  386.693   10.264  1721.29   90.911  1776.21  126.903  1663.38  130.299  392.074   14.142  379.206   15.019 12.86874 20.62906 
1 1 1   14  -19   12 o  250.750   7.8270  722.928   44.937  715.839   62.130  730.705   65.073  249.154   10.904  251.676   11.308 -2.522141 15.70855 
1 1 1   14  -19   13 o  358.205   9.6840  1476.72   79.449  1485.60  110.756  1467.31  114.030  358.598   13.497  356.278   13.989 2.320740 19.43837 
1 1 1   14  -19   14 o  294.375   8.5225  996.764   57.453  998.205   79.763  995.211   82.824  294.108   11.855  293.584   12.334 0.5236206 17.10710 
1 1 1   14  -19   15 o  437.691   16.080  2220.48  161.070   0.0000   0.0000  2220.48  161.070  ?   ?   437.691   16.080 0.000000 16.08006 
1 1 1   14  -19   16 o  134.592   9.2678  209.323   28.421   0.0000   0.0000  209.323   28.421  ?   ?   134.592   9.2678 0.000000 9.267761 
1 1 1   14  -19   17 o  331.173   13.157  1268.13   99.689   0.0000   0.0000  1268.13   99.689  ?   ?   331.173   13.157 0.000000 13.15703 
1 1 1   14  -19   18 o  294.695   8.4971  999.412   57.344  1032.57   79.891  964.169   82.360  299.026   11.677  288.784   12.470 10.24213 17.08368 
1 1 1   14  -19   19 o  274.784   8.1387  868.871   51.211  876.265   71.222  860.956   73.688  275.453   11.303  272.940   11.805 2.513824 16.34348 
1 1 1   14  -19   20 o  357.209   9.6091  1470.30   78.616  1498.32  109.898  1440.94  112.506  359.723   13.350  352.595   13.946 7.128479 19.30594 
1 1 1   14  -19   21 f  250.777   7.7202  723.825   44.330  709.958   61.508  738.813   63.947  247.862   10.851  252.819   11.060 -4.956497 15.49445 
1 1 1   14  -19   22 o  169.145   9.1207  330.452   35.235  330.452   35.235   0.0000   0.0000  169.145   9.1207  ?   ?  0.000000 9.120728 
1 1 1   14  -19   23 o  290.479   8.4067  972.189   55.922  1005.54   78.082  937.065   80.128  294.746   11.578  284.332   12.322 10.41330 16.90860 
1 1 1   14  -19   24 o  318.134   12.489  1173.97   90.904  1173.97   90.904   0.0000   0.0000  318.134   12.489  ?   ?  0.000000 12.48870 
1 1 1   14  -19   25 o  148.096   8.8356  253.687   29.861  253.687   29.861   0.0000   0.0000  148.096   8.8356  ?   ?  0.000000 8.835645 
1 1 1   14  -19   26 f  223.732   10.589  579.949   54.154   0.0000   0.0000  579.949   54.154  ?   ?   223.732   10.589 0.000000 10.58850 
1 1 1   14  -19   27 o  206.834   7.0860  492.952   33.549  497.982   46.657  487.567   48.276  207.384   9.8420  205.100   10.301 2.283615 14.24658 
1 1 1   14  -19   28 o  204.782   7.1221  483.375   33.384  450.103   45.883  520.802   48.664  197.016   10.194  211.997   10.042 -14.98105 14.30908 
1 1 1   14  -19   29 o  114.461   6.4192  151.219   16.776  163.421   22.224  135.057   25.578  118.750   8.2145  107.495   10.514 11.25484 13.34226 
1 1 1   14  -19   30 o  234.801   10.981  641.065   58.941   0.0000   0.0000  641.065   58.941  ?   ?   234.801   10.981 0.000000 10.98051 
1 1 1   14  -19   31 o  140.136   6.4184  226.613   20.565  194.104   27.952  264.972   30.363  129.134   9.5090  151.132   8.8018 -21.99849 12.95732 
1 1 1   14  -19   32 o  130.275   8.7359  197.218   25.939  197.218   25.939   0.0000   0.0000  130.275   8.7359  ?   ?  0.000000 8.735930 
1 1 1   14  -19   33 o  198.207   7.2249  454.154   32.773  439.558   45.566  469.796   47.173  194.151   10.274  200.731   10.286 -6.580414 14.53806 
1 1 1   14  -19   34 o  220.278   7.5235  561.881   37.936  562.585   52.781  561.128   54.562  219.355   10.527  218.913   10.907 0.4425354 15.15817 
1 1 1   14  -19   35 o  225.696   7.5934  590.890   39.232  617.578   54.770  562.766   56.224  229.542   10.436  218.704   11.252 10.83757 15.34631 
1 1 1   14  -19   36 o  143.110   9.2583  240.255   30.211  240.255   30.211   0.0000   0.0000  143.110   9.2583  ?   ?  0.000000 9.258278 
1 1 1   14  -19   37 o   76.925   9.8525   70.662   16.976   70.662   16.976   0.0000   0.0000   76.925   9.8525  ?   ?  0.000000 9.852467 
1 1 1   14  -19   38 o   61.056   8.3401   44.441   11.369   42.937   15.784   46.063   16.388   58.851   12.104   60.990   12.148 -2.139046 17.14869 
1 1 1   14  -19   39 o   88.523   10.522   94.750   20.935   0.0000   0.0000   94.750   20.935  ?   ?    88.523   10.522 0.000000 10.52188 
1 1 1   14  -19   40 o   92.884   6.8718  101.486   14.529  109.483   20.580   93.542   20.513   95.399   9.5381   87.724   10.403 7.675720 14.11345 
1 1 1   14  -19   41 o   96.633   9.8999  113.428   21.621   0.0000   0.0000  113.428   21.621  ?   ?    96.633   9.8999 0.000000 9.899924 
1 1 1   14  -19   42 o   75.849   11.415   72.293   19.234   0.0000   0.0000   72.293   19.234  ?   ?    75.849   11.415 0.000000 11.41526 
1 1 1   14  -19   43 o   29.563   10.387   9.9174   8.7201   2.6369   12.026   17.990   12.663   26.874   11.356   37.850   12.533 -10.97602 16.91297 
1 1 1   14  -19   44 o   27.630   10.557   7.4051   9.3120   7.6031   11.620   7.0498   15.569   29.411   11.634   31.736   13.129 -2.324553 17.54145 
1 1 1   14  -19   45 o   42.458   10.102   23.272   9.6895   30.510   12.047   10.009   16.307   48.258   11.118   33.519   13.601 14.73911 17.56706 
1 1 1   14  -19   46 o   22.863   8.9221   4.5231   6.7549   10.171   8.1383  -7.9844   12.111   29.128   10.046   21.707   10.089 7.420809 14.23798 
1 1 1   14  -19   47 o   46.296   11.997   29.549   12.836   29.549   12.836   0.0000   0.0000   46.296   11.997  ?   ?  0.000000 11.99723 
1 1 1   14  -19   48 o   37.655   15.422   17.595   21.201   17.595   21.201   0.0000   0.0000   37.655   15.422  ?   ?  0.000000 15.42177 
1 1 1   14  -18    0 o  244.956   8.0272  690.020   45.016  709.463   62.197  668.630   65.236  248.040   10.965  240.658   11.861 7.382843 16.15321 
1 1 1   14  -18    1 o  146.363   6.8032  246.450   22.764  273.833   31.133  214.988   33.371  154.113   8.8494  136.273   10.770 17.84042 13.93904 
1 1 1   14  -18    2 o  237.606   7.8678  649.102   42.797  657.303   59.140  640.085   62.009  238.779   10.832  235.536   11.519 3.243790 15.81223 
1 1 1   14  -18    3 o  100.151   6.5821  115.618   15.028  117.623   20.435  113.257   22.179  100.784   8.9371   98.759   9.9309 2.024559 13.36017 
1 1 1   14  -18    4 o  356.981   9.7864  1465.98   80.012  1414.29  111.364  1521.12  115.033  349.980   13.908  362.988   13.849 -13.00790 19.62752 
1 1 1   14  -18    5 o  154.746   6.7267  275.359   23.806  255.566   32.664  297.782   34.767  148.809   9.6266  160.693   9.4800 -11.88348 13.51077 
1 1 1   14  -18    6 o  591.219   14.537  4030.93  197.027  4390.19  276.749  3661.69  280.568  615.161   19.650  560.943   21.860 54.21729 29.39342 
1 1 1   14  -18    7 o  422.643   11.030  2055.96  106.780  2133.43  149.263  1974.76  152.819  429.750   15.175  413.223   16.163 16.52759 22.17038 
1 1 1   14  -18    8 o  242.348   7.7724  675.052   43.125  666.826   59.566  684.112   62.516  240.554   10.829  243.611   11.224 -3.056549 15.59695 
1 1 1   14  -18    9 o  282.543   11.690  920.160   75.552  920.160   75.552   0.0000   0.0000  282.543   11.690  ?   ?  0.000000 11.68964 
1 1 1   14  -18   10 o  231.241   10.470  616.104   55.356  616.104   55.356   0.0000   0.0000  231.241   10.470  ?   ?  0.000000 10.46964 
1 1 1   14  -18   11 o  101.557   8.3565  119.258   19.283  119.258   19.283   0.0000   0.0000  101.557   8.3565  ?   ?  0.000000 8.356479 
1 1 1   14  -18   12 o  555.887   19.216  3585.57  244.509  3585.57  244.509   0.0000   0.0000  555.887   19.216  ?   ?  0.000000 19.21597 
1 1 1   14  -18   13 o   96.086   6.1740  106.388   13.528   93.501   18.328  121.811   20.050   89.754   9.0301  102.612   8.6027 -12.85805 12.47195 
1 1 1   14  -18   14 o  568.759   19.870  3759.64  258.674   0.0000   0.0000  3759.64  258.674  ?   ?   568.759   19.870 0.000000 19.86983 
1 1 1   14  -18   15 o  315.506   8.9206  1144.97   64.456  1215.24   89.771  1070.21   92.604  324.586   12.086  304.367   13.304 20.21930 17.97383 
1 1 1   14  -18   16 o  266.115   7.9742  814.278   48.592  756.959   67.385  876.372   70.136  256.125   11.506  275.684   11.120 -19.55804 16.00160 
1 1 1   14  -18   17 o  207.282   10.302  495.644   48.802   0.0000   0.0000  495.644   48.802  ?   ?   207.282   10.302 0.000000 10.30248 
1 1 1   14  -18   18 o   68.287   9.1033   54.563   13.896   0.0000   0.0000   54.563   13.896  ?   ?    68.287   9.1033 0.000000 9.103282 
1 1 1   14  -18   19 o   88.648   5.9900   90.620   12.101   83.465   16.646   98.640   17.624   84.760   8.6899   92.250   8.4265 -7.489799 12.10456 
1 1 1   14  -18   20 f  166.421   6.5416  318.547   24.908  325.737   34.249  310.474   36.291  168.047   8.9223  163.956   9.6986 4.090866 13.17843 
1 1 1   14  -18   21 o  108.541   6.1022  135.701   15.123  152.895   20.724  116.119   22.116  115.057   7.9053   99.956   9.7767 15.10104 12.57293 
1 1 1   14  -18   22 o  101.417   6.0658  118.536   14.038  126.430   19.198  109.464   20.579  104.542   8.0733   97.062   9.3647 7.480209 12.36432 
1 1 1   14  -18   23 o  225.806   7.3219  586.806   37.852  577.249   52.480  597.169   54.647  223.522   10.269  227.311   10.515 -3.788666 14.69792 
1 1 1   14  -18   24 o  161.415   6.4728  299.879   23.903  299.006   33.089  300.833   34.567  160.869   9.0084  161.306   9.3885 -0.4372253 13.01138 
1 1 1   14  -18   25 o  355.225   9.5998  1456.20   78.103  1529.21  109.329  1380.10  111.614  362.959   13.161  344.441   14.166 18.51764 19.33606 
1 1 1   14  -18   26 f  186.028   9.4525  400.197   40.179  400.197   40.179   0.0000   0.0000  186.028   9.4525  ?   ?  0.000000 9.452462 
1 1 1   14  -18   27 f   43.656   9.2970   22.818   9.0189   22.818   9.0189   0.0000   0.0000   43.656   9.2970  ?   ?  0.000000 9.297014 
1 1 1   14  -18   28 o  200.154   6.9938  461.600   32.041  451.589   44.433  472.446   46.248  197.464   9.8467  201.947   10.021 -4.482697 14.04922 
1 1 1   14  -18   29 o  198.849   7.0538  455.765   32.104  435.142   44.053  479.124   46.883  193.755   9.9513  203.304   10.091 -9.548950 14.17230 
1 1 1   14  -18   30 o  210.608   7.2044  511.500   34.732  451.250   47.695  579.522   50.678  197.096   10.595  223.604   9.9111 -26.50839 14.50797 
1 1 1   14  -18   31 o   62.079   11.061   46.027   15.164   0.0000   0.0000   46.027   15.164  ?   ?    62.079   11.061 0.000000 11.06133 
1 1 1   14  -18   32 o  283.528   12.173  938.748   78.936   0.0000   0.0000  938.748   78.936  ?   ?   283.528   12.173 0.000000 12.17283 
1 1 1   14  -18   33 o  188.759   6.9715  411.436   30.115  372.007   41.134  456.986   44.211  178.745   10.079  198.261   9.7574 -19.51582 14.02852 
1 1 1   14  -18   34 o  116.948   6.7007  158.284   17.889  147.975   25.303  168.586   25.295  112.412   9.9205  120.198   9.2510 -7.785744 13.56462 
1 1 1   14  -18   35 o  144.324   6.7441  241.070   22.251  249.915   31.198  231.911   31.746  146.313   9.3501  140.767   9.9008 5.546188 13.61804 
1 1 1   14  -18   36 o  180.998   7.0928  379.814   29.373  410.074   40.752  347.095   42.375  187.240   9.5253  171.718   10.819 15.52185 14.41498 
1 1 1   14  -18   37 o  157.523   6.8155  288.095   24.553  288.423   34.284  287.749   35.181  156.640   9.5934  156.345   9.8661 0.2955627 13.76131 
1 1 1   14  -18   39 o   43.775   12.942   23.698   13.894   23.698   13.894   0.0000   0.0000   43.775   12.942  ?   ?  0.000000 12.94236 
1 1 1   14  -18   40 o   80.380   7.0148   76.071   12.797   69.579   18.230   82.377   17.967   75.475   10.848   82.729   9.6548 -7.254105 14.52188 
1 1 1   14  -18   41 o  181.549   7.1679  387.546   29.774  422.879   41.337  349.456   42.920  187.775   9.6351  169.419   11.112 18.35574 14.70774 
1 1 1   14  -18   42 o   42.028   13.141   22.381   14.056   0.0000   0.0000   22.381   14.056  ?   ?    42.028   13.141 0.000000 13.14108 
1 1 1   14  -18   44 o   72.048   7.4778   62.537   12.172   56.840   15.201   72.715   20.318   67.310   10.168   74.933   12.251 -7.622818 15.92073 
1 1 1   14  -18   45 o   31.168   9.8264   12.070   7.8434   15.270   9.1620   3.2907   15.175   34.624   10.573   29.494   12.620 5.129452 16.46351 
1 1 1   14  -18   46 f   30.515   10.057   11.466   8.1571   13.229   10.685   9.0040   12.628   32.927   11.503   30.748   12.139 2.179668 16.72313 
1 1 1   14  -18   47 o   73.314   7.7124   66.013   12.768   65.753   16.283   66.429   20.574   71.444   10.234   69.188   13.456 2.255241 16.90553 
1 1 1   14  -18   48 o   55.850   15.600   47.911   20.738   47.911   20.738   0.0000   0.0000   55.850   15.600  ?   ?  0.000000 15.60019 
1 1 1   14  -18   49 o   28.853   13.213  -3.3329   19.692  -3.3329   19.692   0.0000   0.0000   28.853   13.213  ?   ?  0.000000 13.21314 
1 1 1   14  -17    0 o  271.395   12.229  849.790   75.886   0.0000   0.0000  849.790   75.886  ?   ?   271.395   12.229 0.000000 12.22872 
1 1 1   14  -17    1 o  330.706   9.4149  1257.82   71.304  1266.56   99.393  1248.56  102.352  331.331   13.112  328.883   13.605 2.447968 18.89452 
1 1 1   14  -17    2 o  428.747   11.248  2115.89  110.454  2228.21  154.582  1998.73  157.882  439.197   15.377  415.666   16.602 23.53012 22.62918 
1 1 1   14  -17    3 o  387.065   10.375  1723.45   91.981  1703.67  128.441  1744.26  131.785  384.160   14.611  388.677   14.818 -4.516479 20.80972 
1 1 1   14  -17    4 o  436.757   11.367  2195.31  113.714  2298.25  159.157  2087.96  162.527  446.105   15.587  424.939   16.717 21.16623 22.85597 
1 1 1   14  -17    5 o  494.936   12.514  2820.74  141.868  2970.77  198.929  2665.46  202.378  506.928   17.143  479.820   18.433 27.10788 25.17228 
1 1 1   14  -17    6 o  730.140   17.273  6155.91  289.116  6022.25  406.960  6292.11  410.812  718.993   24.727  735.092   24.412 -16.09918 34.74743 
1 1 1   14  -17    7 f  180.156   6.9480  373.013   28.641  354.927   39.308  393.483   41.818  175.489   9.8100  184.794   9.9075 -9.304733 13.94257 
1 1 1   14  -17    8 o  399.810   10.587  1838.51   96.945  1944.89  135.527  1727.04  138.731  410.628   14.420  386.692   15.682 23.93588 21.30400 
1 1 1   14  -17    9 o  210.052   7.2803  507.000   35.004  482.065   48.248  534.708   50.861  204.552   10.323  215.458   10.327 -10.90598 14.60169 
1 1 1   14  -17   10 o  338.713   9.3272  1318.86   72.355  1247.81  100.787  1394.41  103.936  328.943   13.394  347.809   13.059 -18.86639 18.70600 
1 1 1   14  -17   11 o  311.293   12.360  1116.77   88.028  1116.77   88.028   0.0000   0.0000  311.293   12.360  ?   ?  0.000000 12.35987 
1 1 1   14  -17   12 o  347.761   13.286  1394.59  105.722  1394.59  105.722   0.0000   0.0000  347.761   13.286  ?   ?  0.000000 13.28574 
1 1 1   14  -17   14 o  424.762   10.964  2076.41  106.673  2133.04  149.305  2017.35  152.461  429.730   15.180  417.733   15.950 11.99805 22.01872 
1 1 1   14  -17   15 o  364.136   9.7412  1525.16   81.243  1475.54  113.404  1577.48  116.446  357.516   13.863  369.695   13.764 -12.17941 19.53521 
1 1 1   14  -17   16 o  420.708   10.840  2037.51  104.460  2043.59  146.198  2031.16  149.310  420.468   15.192  419.098   15.568 1.370270 21.75230 
1 1 1   14  -17   17 o  386.754   10.166  1721.52   90.053  1725.89  125.972  1716.96  128.783  386.488   14.242  385.408   14.602 1.080475 20.39794 
1 1 1   14  -17   18 o  236.652   10.888  645.948   58.909   0.0000   0.0000  645.948   58.909  ?   ?   236.652   10.888 0.000000 10.88783 
1 1 1   14  -17   19 o  129.116   9.0404  192.603   26.590   0.0000   0.0000  192.603   26.590  ?   ?   129.116   9.0404 0.000000 9.040394 
1 1 1   14  -17   20 o  151.471   6.3761  263.874   22.091  257.578   30.271  271.048   32.312  149.409   8.8778  153.238   9.2409 -3.829147 12.81445 
1 1 1   14  -17   21 f  164.096   6.5284  309.697   24.510  332.267   33.886  284.936   35.494  169.760   8.7368  157.029   9.9104 12.73090 13.21171 
1 1 1   14  -17   22 o  179.715   6.6969  371.474   27.542  400.078   38.048  339.986   39.920  186.273   8.9361  171.518   10.199 14.75578 13.55987 
1 1 1   14  -17   23 o  356.219   9.6826  1462.29   78.996  1679.43  110.586  1236.03  112.885  381.056   12.677  326.195   15.137 54.86145 19.74435 
1 1 1   14  -17   24 o  303.833   8.6078  1063.26   59.895  1057.70   83.548  1069.13   85.909  302.333   12.079  303.898   12.357 -1.564667 17.28001 
1 1 1   14  -17   25 o   55.607   6.4040   35.996   8.0146   29.604   11.177   42.761   11.498   49.778   10.140   60.356   8.5493 -10.57777 13.26281 
1 1 1   14  -17   26 o  219.025   7.2355  552.337   36.280  551.850   50.276  552.867   52.405  218.472   10.065  218.593   10.488 -0.1209106 14.53684 
1 1 1   14  -17   27 o  229.875   10.344  611.498   54.371  611.498   54.371   0.0000   0.0000  229.875   10.344  ?   ?  0.000000 10.34412 
1 1 1   14  -17   28 o   34.234   10.048   13.763   8.3997   13.763   8.3997   0.0000   0.0000   34.234   10.048  ?   ?  0.000000 10.04787 
1 1 1   14  -17   29 f  284.376   8.3325  933.059   54.262  989.388   75.725  873.613   77.793  292.037   11.333  274.061   12.414 17.97604 16.80901 
1 1 1   14  -17   30 o   63.948   6.4943   47.526   9.3886   44.509   12.740   51.112   13.890   61.397   9.3459   65.861   9.4714 -4.463959 13.30617 
1 1 1   14  -17   31 o  106.987   6.3950  132.178   15.613  138.730   20.631  123.397   23.884  109.347   8.2920  102.741   10.279 6.605995 13.20638 
1 1 1   14  -17   32 o  222.015   10.747  573.145   54.536   0.0000   0.0000  573.145   54.536  ?   ?   222.015   10.747 0.000000 10.74711 
1 1 1   14  -17   33 o  152.916   9.6961  272.041   33.815   0.0000   0.0000  272.041   33.815  ?   ?   152.916   9.6961 0.000000 9.696071 
1 1 1   14  -17   34 o  110.045   6.2776  139.956   15.771  120.824   20.992  164.747   23.896  101.738   9.0964  118.977   8.8242 -17.23918 12.67320 
1 1 1   14  -17   35 o  194.520   9.7434  440.938   43.310  440.938   43.310   0.0000   0.0000  194.520   9.7434  ?   ?  0.000000 9.743440 
1 1 1   14  -17   36 o  131.770   6.7572  201.125   20.344  192.932   28.153  210.079   29.431  128.355   9.6380  133.964   9.6480 -5.608475 13.63725 
1 1 1   14  -17   37 o   71.877   10.447   61.741   16.711   0.0000   0.0000   61.741   16.711  ?   ?    71.877   10.447 0.000000 10.44747 
1 1 1   14  -17   38 o   44.780   10.296   24.510   10.348   38.967   14.405   9.0944   14.875   56.404   11.530   33.944   13.242 22.46067 17.55784 
1 1 1   14  -17   39 o   85.362   10.093   87.229   19.370   87.229   19.370   0.0000   0.0000   85.362   10.093  ?   ?  0.000000 10.09349 
1 1 1   14  -17   40 o  158.634   9.6875  299.340   35.062  299.340   35.062   0.0000   0.0000  158.634   9.6875  ?   ?  0.000000 9.687525 
1 1 1   14  -17   41 o   92.293   7.1007  100.304   14.908  102.536   20.466   97.781   21.759   92.223   9.8321   89.583   10.814 2.639519 14.61552 
1 1 1   14  -17   42 o   78.618   7.3690   73.359   13.126   76.923   17.853   69.167   19.365   79.405   10.031   74.429   11.738 4.975838 15.44036 
1 1 1   14  -17   43 o   40.957   14.239   20.560   16.364   0.0000   0.0000   20.560   16.364  ?   ?    40.957   14.239 0.000000 14.23935 
1 1 1   14  -17   44 o   26.989   11.866  -1.0546   14.184   0.0000   0.0000  -1.0546   14.184  ?   ?    26.989   11.866 0.000000 11.86606 
1 1 1   14  -17   45 f   63.669   8.1558   49.535   11.631   42.071   14.778   61.685   18.854   56.791   11.739   68.598   12.448 -11.80737 17.11002 
1 1 1   14  -17   46 o   21.933   9.0188   2.6180   7.2879   3.6001   9.3660   1.1108   11.603   24.777   10.210   25.392   10.952 -0.6145897 14.97298 
1 1 1   14  -17   47 o   51.426   9.3041   33.601   10.565   30.164   13.125   39.927   17.806   47.222   12.078   52.990   14.320 -5.768032 18.73340 
1 1 1   14  -17   48 o   29.486   10.869   10.072   9.6847   10.205   14.364   9.9609   13.114   31.888   12.827   31.115   12.343 0.7732010 17.80098 
1 1 1   14  -17   49 o   28.299   13.013  -4.7043   19.372  -4.7043   19.372   0.0000   0.0000   28.299   13.013  ?   ?  0.000000 13.01345 
1 1 1   14  -16    0 o  463.864   17.120  2488.90  181.737   0.0000   0.0000  2488.90  181.737  ?   ?   463.864   17.120 0.000000 17.11980 
1 1 1   14  -16    1 o  170.081   10.370  333.704   40.240   0.0000   0.0000  333.704   40.240  ?   ?   170.081   10.370 0.000000 10.36985 
1 1 1   14  -16    2 o  421.679   15.878  2053.38  153.212   0.0000   0.0000  2053.38  153.212  ?   ?   421.679   15.878 0.000000 15.87774 
1 1 1   14  -16    3 o  372.413   10.112  1594.63   86.250  1565.82  120.676  1624.71  123.320  368.460   14.314  375.328   14.359 -6.868317 20.27482 
1 1 1   14  -16    4 o  381.521   10.280  1673.53   89.833  1696.72  125.554  1649.21  128.585  383.611   14.302  378.106   14.864 5.505219 20.62715 
1 1 1   14  -16    5 o  687.386   16.407  5447.24  258.545  5442.96  363.886  5451.60  367.416  684.766   23.214  685.232   23.424 -0.4658203 32.97847 
1 1 1   14  -16    6 o  510.246   12.740  2994.37  149.022  3044.21  209.108  2942.95  212.429  513.344   17.796  504.589   18.395 8.755096 25.59450 
1 1 1   14  -16    7 o  436.635   11.264  2192.47  112.659  2194.20  157.759  2190.66  160.937  436.116   15.806  435.705   16.140 0.4118042 22.59050 
1 1 1   14  -16    8 o  901.963   20.911  9408.94  432.371  8990.52  609.635  9832.43  613.310  876.851   30.374  917.722   29.189 -40.87067 42.12585 
1 1 1   14  -16    9 o   37.258   8.1059   16.553   6.7261   9.7470   9.0373   25.005   10.071   30.672   10.586   45.784   9.8849 -15.11235 14.48373 
1 1 1   14  -16   10 o  328.672   12.849  1244.37   96.630  1244.37   96.630   0.0000   0.0000  328.672   12.849  ?   ?  0.000000 12.84949 
1 1 1   14  -16   11 o  195.391   7.0808  438.645   31.664  444.078   43.654  432.613   45.998  196.394   9.7263  193.774   10.393 2.620026 14.23422 
1 1 1   14  -16   13 o  292.641   11.873  986.395   79.485  986.395   79.485   0.0000   0.0000  292.641   11.873  ?   ?  0.000000 11.87279 
1 1 1   14  -16   14 o  203.906   9.8640  478.799   45.972  478.799   45.972   0.0000   0.0000  203.906   9.8640  ?   ?  0.000000 9.864017 
1 1 1   14  -16   15 o   29.569   7.7379   10.405   5.3050   10.387   7.1045   10.427   7.9755   30.146   9.3293   30.649   9.9352 -0.5027294 13.62879 
1 1 1   14  -16   16 o  184.517   6.8469  391.281   28.912  414.191   39.761  365.578   42.115  189.657   9.1723  178.032   10.364 11.62485 13.83985 
1 1 1   14  -16   17 o  515.651   12.676  3061.92  149.846  2976.75  210.444  3149.52  213.417  506.887   18.140  521.487   17.878 -14.59958 25.46923 
1 1 1   14  -16   18 o  650.911   15.517  4892.52  231.535  4821.59  325.922  4964.79  328.979  643.359   22.131  652.911   22.011 -9.551453 31.21338 
1 1 1   14  -16   19 o  195.547   10.091  440.941   45.082   0.0000   0.0000  440.941   45.082  ?   ?   195.547   10.091 0.000000 10.09087 
1 1 1   14  -16   20 o  257.724   11.347  766.320   66.877   0.0000   0.0000  766.320   66.877  ?   ?   257.724   11.347 0.000000 11.34722 
1 1 1   14  -16   21 o  158.821   9.3850  291.116   34.017   0.0000   0.0000  291.116   34.017  ?   ?   158.821   9.3850 0.000000 9.384981 
1 1 1   14  -16   22 o  246.592   7.6578  699.362   43.237  708.663   60.125  689.401   62.221  247.844   10.607  244.365   11.136 3.479004 15.37924 
1 1 1   14  -16   23 o  201.685   6.9829  467.828   32.237  474.441   44.671  460.641   46.568  202.800   9.6362  199.744   10.204 3.055832 14.03458 
1 1 1   14  -16   24 o  216.164   7.2107  537.544   35.682  574.494   49.510  497.609   51.471  223.158   9.7012  207.484   10.859 15.67397 14.56142 
1 1 1   14  -16   25 f  164.627   6.5386  311.856   24.628  339.448   34.028  281.504   35.689  171.523   8.6823  155.973   10.034 15.54944 13.26919 
1 1 1   14  -16   26 o  120.844   6.0946  168.182   16.829  166.205   22.989  170.464   24.704  119.872   8.4193  121.336   8.9442 -1.464363 12.28343 
1 1 1   14  -16   27 o   36.321   7.9178   15.771   6.4062   16.537   8.6104   14.821   9.5876   37.217   9.9145   35.709   10.797 1.508823 14.65888 
1 1 1   14  -16   28 o  200.517   9.7282  465.046   44.585  465.046   44.585   0.0000   0.0000  200.517   9.7282  ?   ?  0.000000 9.728223 
1 1 1   14  -16   29 o  219.544   10.137  558.029   50.880  558.029   50.880   0.0000   0.0000  219.544   10.137  ?   ?  0.000000 10.13685 
1 1 1   14  -16   30 o  227.643   7.4020  597.334   38.576  631.645   53.621  560.522   55.540  233.554   10.038  219.744   11.061 13.80980 14.93694 
1 1 1   14  -16   31 o  175.295   6.6850  354.130   26.815  321.110   36.972  390.778   38.949  166.394   9.7350  183.707   9.2786 -17.31273 13.44851 
1 1 1   14  -16   32 o   21.647   8.3558   3.4984   5.8753   6.4159   6.7297  -5.8530   12.048   25.510   9.1089   23.617   10.623 1.893393 13.99375 
1 1 1   14  -16   33 o  139.016   9.8101  224.897   31.063   0.0000   0.0000  224.897   31.063  ?   ?   139.016   9.8101 0.000000 9.810060 
1 1 1   14  -16   35 o  134.308   6.5032  208.410   19.963  206.344   26.737  211.013   30.011  133.202   8.8053  134.477   9.8024 -1.275665 13.17646 
1 1 1   14  -16   36 o  152.922   9.7464  273.120   33.990   0.0000   0.0000  273.120   33.990  ?   ?   152.922   9.7464 0.000000 9.746368 
1 1 1   14  -16   37 o  175.618   7.0255  357.331   28.227  368.503   39.073  345.137   40.823  177.520   9.6375  171.490   10.433 6.029160 14.20347 
1 1 1   14  -16   38 o   50.123   8.9437   30.156   9.8997   34.109   14.665   26.846   13.419   52.637   12.364   46.753   12.341 5.884350 17.46967 
1 1 1   14  -16   39 o  118.998   6.7961  164.914   18.462  160.694   25.444  169.607   26.831  116.549   9.6083  119.657   9.8691 -3.107544 13.77382 
1 1 1   14  -16   40 o  172.338   9.8160  352.347   38.620  352.347   38.620   0.0000   0.0000  172.338   9.8160  ?   ?  0.000000 9.815983 
1 1 1   14  -16   41 o  117.588   9.0919  164.543   24.318  164.543   24.318   0.0000   0.0000  117.588   9.0919  ?   ?  0.000000 9.091876 
1 1 1   14  -16   42 o   80.340   7.6560   76.624   13.930   67.036   18.426   89.414   21.281   73.636   11.274   85.297   11.150 -11.66029 15.85623 
1 1 1   14  -16   43 o   22.433   9.3827   1.6511   8.0782  -6.2897   9.7755   18.752   14.346   20.155   9.2594   39.319   13.344 -19.16447 16.24197 
1 1 1   14  -16   44 o   93.346   11.366  109.232   23.821   0.0000   0.0000  109.232   23.821  ?   ?    93.346   11.366 0.000000 11.36571 
1 1 1   14  -16   45 o   65.375   12.170   55.538   17.569   0.0000   0.0000   55.538   17.569  ?   ?    65.375   12.170 0.000000 12.17032 
1 1 1   14  -16   46 o   72.570   7.7500   63.950   12.694   58.587   16.232   72.394   20.367   67.700   10.824   74.270   12.399 -6.570610 16.45855 
1 1 1   14  -16   47 o   68.491   7.8330   57.350   12.078   57.275   15.346   57.472   19.577   66.980   10.326   64.772   13.618 2.208229 17.08967 
1 1 1   14  -16   48 o   32.617   10.482   13.669   8.8893   9.6164   10.837   22.005   15.543   29.834   11.391   40.040   13.880 -10.20570 17.95555 
1 1 1   14  -16   49 o   26.765   10.958   5.6646   10.700   7.8985   19.952   4.7629   12.676   33.273   14.357   27.653   11.671 5.620514 18.50202 
1 1 1   14  -16   50 o   34.113   14.568   10.363   20.150   10.363   20.150   0.0000   0.0000   34.113   14.568  ?   ?  0.000000 14.56789 
1 1 1   14  -15    0 o  690.368   23.729  5540.49  374.980   0.0000   0.0000  5540.49  374.980  ?   ?   690.368   23.729 0.000000 23.72875 
1 1 1   14  -15    1 o  448.990   16.650  2327.74  171.081   0.0000   0.0000  2327.74  171.081  ?   ?   448.990   16.650 0.000000 16.65024 
1 1 1   14  -15    2 o  296.864   12.705  1015.33   86.262   0.0000   0.0000  1015.33   86.262  ?   ?   296.864   12.705 0.000000 12.70475 
1 1 1   14  -15    3 o  254.334   11.715  744.989   68.119   0.0000   0.0000  744.989   68.119  ?   ?   254.334   11.715 0.000000 11.71473 
1 1 1   14  -15    4 o  210.647   7.5325  509.791   36.316  592.078   50.492  421.609   52.270  226.869   9.7311  191.160   11.988 35.70979 15.44042 
1 1 1   14  -15    5 o  291.179   8.6409  973.981   57.615  939.825   80.170  1010.47   82.856  285.698   12.269  296.263   12.226 -10.56583 17.32075 
1 1 1   14  -15    6 o  452.992   11.598  2359.13  120.341  2348.74  168.686  2369.90  171.732  451.330   16.331  453.324   16.553 -1.993713 23.25260 
1 1 1   14  -15    7 o  653.802   15.675  4920.29  234.939  4957.10  330.664  4882.75  333.867  654.532   22.069  649.491   22.457 5.040894 31.48580 
1 1 1   14  -15    8 o  555.118   13.555  3543.22  172.496  3407.47  242.381  3682.53  245.544  543.131   19.498  564.763   18.992 -21.63208 27.21951 
1 1 1   14  -15    9 o  536.893   18.667  3327.66  229.400  3327.66  229.400   0.0000   0.0000  536.893   18.667  ?   ?  0.000000 18.66674 
1 1 1   14  -15   10 o  172.740   6.8329  342.836   27.005  364.636   37.320  318.876   39.125  177.993   9.1770  166.322   10.312 11.67204 13.80426 
1 1 1   14  -15   11 o  646.646   22.129  4840.23  327.563   0.0000   0.0000  4840.23  327.563  ?   ?   646.646   22.129 0.000000 22.12941 
1 1 1   14  -15   12 o  316.938   8.9632  1154.00   65.058  1159.13   90.619  1148.54   93.458  317.305   12.482  315.798   12.937 1.506439 17.97688 
1 1 1   14  -15   13 o  647.782   15.410  4831.82  228.834  4618.76  322.053  5049.09  325.211  631.389   22.285  660.420   21.509 -29.03101 30.97211 
1 1 1   14  -15   14 o  248.925   10.819  713.266   61.590  713.266   61.590   0.0000   0.0000  248.925   10.819  ?   ?  0.000000 10.81879 
1 1 1   14  -15   15 o  630.111   21.391  4601.24  308.551  4601.24  308.551   0.0000   0.0000  630.111   21.391  ?   ?  0.000000 21.39148 
1 1 1   14  -15   16 o  107.195   8.4853  132.750   20.682  132.750   20.682   0.0000   0.0000  107.195   8.4853  ?   ?  0.000000 8.485319 
1 1 1   14  -15   17 o  590.303   14.235  4014.32  192.633  3961.33  270.865  4068.55  274.010  584.551   20.244  592.431   20.205 -7.879639 28.60168 
1 1 1   14  -15   18 o  220.476   7.2910  558.586   36.800  558.186   51.062  559.020   53.084  220.137   10.145  220.259   10.544 -0.1218872 14.63215 
1 1 1   14  -15   19 o  206.002   7.0761  487.710   33.367  483.335   46.136  492.508   48.316  204.820   9.8546  206.719   10.227 -1.898376 14.20261 
1 1 1   14  -15   20 o  126.592   6.1695  184.346   17.850  191.647   24.607  176.236   25.933  128.891   8.3732  123.488   9.2275 5.402924 12.46026 
1 1 1   14  -15   21 o  113.744   9.0260  149.642   23.343   0.0000   0.0000  149.642   23.343  ?   ?   113.744   9.0260 0.000000 9.026045 
1 1 1   14  -15   22 o  451.595   16.370  2364.40  169.195   0.0000   0.0000  2364.40  169.195  ?   ?   451.595   16.370 0.000000 16.37040 
1 1 1   14  -15   23 o  203.741   7.0131  477.328   32.707  487.996   45.327  465.738   47.242  205.718   9.6381  200.876   10.293 4.842300 14.10115 
1 1 1   14  -15   24 o  220.571   7.2705  559.575   36.713  591.846   50.977  524.800   52.917  226.532   9.8398  213.141   10.866 13.39107 14.65910 
1 1 1   14  -15   25 o  140.971   6.2803  228.672   20.245  241.801   27.879  214.025   29.446  144.749   8.4383  136.021   9.5031 8.728195 12.70875 
1 1 1   14  -15   26 o  620.850   15.006  4471.99  213.577  4648.79  300.724  4292.05  303.379  629.151   20.879  603.736   21.956 25.41559 30.29909 
1 1 1   14  -15   27 o  148.761   6.3021  254.716   21.443  250.192   29.547  259.751   31.168  147.140   8.7998  149.891   9.1138 -2.750916 12.66878 
1 1 1   14  -15   28 o  280.677   8.2395  907.818   52.959  941.318   73.853  872.359   75.982  285.146   11.321  274.286   12.114 10.85922 16.58007 
1 1 1   14  -15   29 o  302.351   12.087  1060.58   83.611  1060.58   83.611   0.0000   0.0000  302.351   12.087  ?   ?  0.000000 12.08734 
1 1 1   14  -15   30 o  361.505   13.676  1522.11  113.136  1522.11  113.136   0.0000   0.0000  361.505   13.676  ?   ?  0.000000 13.67635 
1 1 1   14  -15   31 o  313.895   8.8778  1137.86   63.819  1210.78   89.141  1061.17   91.409  322.795   12.068  301.741   13.247 21.05435 17.91950 
1 1 1   14  -15   32 o   47.946   10.146   27.587   10.804   0.0000   0.0000   27.587   10.804  ?   ?    47.946   10.146 0.000000 10.14600 
1 1 1   14  -15   33 o  170.889   9.2351  338.563   36.044  338.563   36.044   0.0000   0.0000  170.889   9.2351  ?   ?  0.000000 9.235055 
1 1 1   14  -15   34 o  410.013   15.507  1981.62  145.492   0.0000   0.0000  1981.62  145.492  ?   ?   410.013   15.507 0.000000 15.50690 
1 1 1   14  -15   35 o  129.550   9.5348  195.562   28.119   0.0000   0.0000  195.562   28.119  ?   ?   129.550   9.5348 0.000000 9.534789 
1 1 1   14  -15   36 o   72.318   6.7764   60.857   11.103   67.341   14.123   50.365   17.966   75.846   8.2560   64.513   12.601 11.33327 15.06435 
1 1 1   14  -15   37 o   97.160   6.4488  109.427   14.282   98.939   18.456  125.084   22.550   91.892   8.8713  103.234   9.6398 -11.34173 13.10061 
1 1 1   14  -15   38 o   79.410   7.4408   73.708   13.388   80.772   18.568   66.059   19.320   82.544   10.017   74.047   11.776 8.496185 15.45999 
1 1 1   14  -15   39 o  162.897   6.8904  308.270   25.673  263.783   35.271  358.397   37.440  149.392   10.363  174.691   9.3834 -25.29979 13.98008 
1 1 1   14  -15   40 o   89.173   7.1401   93.121   14.474   95.601   18.609   89.323   23.030   89.754   9.1732   85.679   12.058 4.075035 15.15072 
1 1 1   14  -15   41 o   59.017   11.795   43.216   15.400   43.216   15.400   0.0000   0.0000   59.017   11.795  ?   ?  0.000000 11.79513 
1 1 1   14  -15   42 o  172.434   10.112  356.770   39.796  356.770   39.796   0.0000   0.0000  172.434   10.112  ?   ?  0.000000 10.11186 
1 1 1   14  -15   43 o   84.197   7.2520   83.961   13.861   72.208   17.916  101.486   21.878   76.710   10.460   91.011   10.690 -14.30114 14.95618 
1 1 1   14  -15   44 o   39.510   9.8011   19.607   8.8342   16.410   11.544   24.125   13.723   36.578   11.960   43.273   12.880 -6.694839 17.57652 
1 1 1   14  -15   45 o   90.548   11.632  103.865   23.588   0.0000   0.0000  103.865   23.588  ?   ?    90.548   11.632 0.000000 11.63209 
1 1 1   14  -15   46 o   56.568   14.170   43.880   18.334   0.0000   0.0000   43.880   18.334  ?   ?    56.568   14.170 0.000000 14.16950 
1 1 1   14  -15   47 o   36.724   10.309   17.403   9.0324   20.020   11.091   12.250   15.565   39.063   11.567   34.423   13.511 4.640289 17.78608 
1 1 1   14  -15   48 o   20.746   8.9517   0.3181   7.7570  -2.7114   9.1571   8.0159   14.597   20.684   9.2862   31.164   12.783 -10.47941 15.80030 
1 1 1   14  -15   49 o   0.0000   0.0000   48.170 54298.25   48.170 54298.25   0.0000   0.0000   0.0000   0.0000  ?   ?  0.000000 0.000000 
1 1 1   14  -15   50 o   33.837   12.204   14.840   12.114  -0.0000   19.860   23.633   15.288   30.143   13.592   40.518   13.775 -10.37535 19.35178 
1 1 1   14  -14    0 o  669.489   16.126  5164.02  247.498  5183.97  348.570  5143.73  351.477  668.705   22.771  666.007   23.055 2.697876 32.40516 
1 1 1   14  -14    1 o  110.395   6.6938  140.318   16.861  136.771   23.460  144.107   24.248  108.732   9.5074  111.626   9.5681 -2.893341 13.48852 
1 1 1   14  -14    2 o  391.359   15.041  1764.97  134.692   0.0000   0.0000  1764.97  134.692  ?   ?   391.359   15.041 0.000000 15.04103 
1 1 1   14  -14    3 o  279.344   12.253  898.319   78.276   0.0000   0.0000  898.319   78.276  ?   ?   279.344   12.253 0.000000 12.25324 
1 1 1   14  -14    4 o  475.700   17.263  2609.04  187.940   0.0000   0.0000  2609.04  187.940  ?   ?   475.700   17.263 0.000000 17.26269 
1 1 1   14  -14    5 o  652.201   22.364  4917.18  333.879   0.0000   0.0000  4917.18  333.879  ?   ?   652.201   22.364 0.000000 22.36410 
1 1 1   14  -14    6 o  304.450   8.8956  1064.54   62.019  1091.83   86.549  1035.73   88.915  308.060   12.280  299.963   12.961 8.097168 17.85455 
1 1 1   14  -14    7 o  377.167   10.103  1634.05   87.278  1539.70  122.038  1732.82  124.869  365.677   14.587  388.027   14.061 -22.34979 20.26064 
1 1 1   14  -14    8 o  745.496   24.948  6432.15  425.762  6432.15  425.762   0.0000   0.0000  745.496   24.948  ?   ?  0.000000 24.94793 
1 1 1   14  -14    9 o  1045.69   24.214 12635.58  580.463 13092.35  819.383 12175.42  822.423  1059.87   33.767  1021.32   35.179 38.54785 48.76219 
1 1 1   14  -14   10 o  153.244   9.7244  270.616   33.986   0.0000   0.0000  270.616   33.986  ?   ?   153.244   9.7244 0.000000 9.724370 
1 1 1   14  -14   11 o  200.626   7.1942  462.302   33.034  508.164   45.789  412.518   47.706  210.202   9.5269  189.220   11.046 20.98199 14.58669 
1 1 1   14  -14   12 o  497.860   12.364  2847.66  141.118  2776.16  198.103  2921.33  201.072  490.671   17.640  503.385   17.451 -12.71326 24.81341 
1 1 1   14  -14   13 f  615.955   14.835  4364.02  209.474  4449.66  294.736  4276.61  297.771  620.596   20.746  608.244   21.389 12.35217 29.79713 
1 1 1   14  -14   14 o  595.205   14.357  4074.93  195.892  4053.37  275.553  4096.96  278.538  592.251   20.326  595.404   20.437 -3.153015 28.82366 
1 1 1   14  -14   15 o  301.617   12.087  1047.19   83.402  1047.19   83.402   0.0000   0.0000  301.617   12.087  ?   ?  0.000000 12.08651 
1 1 1   14  -14   16 o  641.960   21.732  4772.92  319.355  4772.92  319.355   0.0000   0.0000  641.960   21.732  ?   ?  0.000000 21.73165 
1 1 1   14  -14   17 o  243.642   10.654  683.360   59.361  683.360   59.361   0.0000   0.0000  243.642   10.654  ?   ?  0.000000 10.65369 
1 1 1   14  -14   18 f  336.796   9.2664  1303.77   71.476  1343.98   99.777  1261.39  102.442  341.536   12.766  330.752   13.539 10.78391 18.60874 
1 1 1   14  -14   19 o  531.658   12.960  3253.89  157.962  3078.98  221.956  3433.39  224.855  515.615   18.809  544.743   18.031 -29.12769 26.05552 
1 1 1   14  -14   20 o  253.927   7.7920  741.034   45.304  738.221   62.923  744.062   65.283  253.128   10.869  254.084   11.236 -0.9566193 15.63235 
1 1 1   14  -14   21 o  332.834   9.1669  1274.03   69.877  1329.15   97.650  1216.19  100.035  339.468   12.570  324.549   13.475 14.91852 18.42727 
1 1 1   14  -14   22 o  224.753   10.625  582.513   54.591   0.0000   0.0000  582.513   54.591  ?   ?   224.753   10.625 0.000000 10.62541 
1 1 1   14  -14   23 o  425.974   15.650  2101.75  152.565   0.0000   0.0000  2101.75  152.565  ?   ?   425.974   15.650 0.000000 15.64994 
1 1 1   14  -14   24 o  450.676   11.403  2342.04  117.719  2360.83  165.096  2322.60  167.900  451.189   15.987  447.381   16.399 3.808258 22.90191 
1 1 1   14  -14   25 o  313.762   8.7936  1133.21   63.189  1139.74   88.135  1126.30   90.643  314.041   12.266  312.089   12.696 1.951965 17.65325 
1 1 1   14  -14   26 o  243.306   7.6196  681.132   42.447  717.893   59.010  641.715   61.105  249.398   10.344  235.602   11.347 13.79614 15.35388 
1 1 1   14  -14   27 o  191.882   6.8335  423.640   30.011  435.553   41.536  410.626   43.410  194.245   9.3553  188.483   10.083 5.762497 13.75476 
1 1 1   14  -14   28 o   32.161   7.4769   12.374   5.4077   10.140   7.2264   15.217   8.1525   29.888   9.4331   35.751   9.7018 -5.862270 13.53179 
1 1 1   14  -14   29 o  240.529   10.543  669.394   57.994  669.394   57.994   0.0000   0.0000  240.529   10.543  ?   ?  0.000000 10.54320 
1 1 1   14  -14   30 o  321.481   12.585  1200.34   92.570  1200.34   92.570   0.0000   0.0000  321.481   12.585  ?   ?  0.000000 12.58510 
1 1 1   14  -14   31 o  293.016   11.865  996.912   79.535  996.912   79.535   0.0000   0.0000  293.016   11.865  ?   ?  0.000000 11.86491 
1 1 1   14  -14   32 o   73.364   8.3462   62.853   13.788   62.853   13.788   0.0000   0.0000   73.364   8.3462  ?   ?  0.000000 8.346157 
1 1 1   14  -14   33 o  432.123   11.119  2166.80  110.056  2168.80  154.276  2164.74  157.046  429.736   15.687  429.131   15.992 0.6050110 22.40109 
1 1 1   14  -14   34 o  365.342   9.7889  1546.38   81.911  1447.83  114.254  1650.59  117.492  351.432   14.211  375.578   13.669 -24.14630 19.71790 
1 1 1   14  -14   35 o  106.829   9.9644  133.451   24.121   0.0000   0.0000  133.451   24.121  ?   ?   106.829   9.9644 0.000000 9.964433 
1 1 1   14  -14   36 o   52.874   11.739   33.859   13.858   0.0000   0.0000   33.859   13.858  ?   ?    52.874   11.739 0.000000 11.73913 
1 1 1   14  -14   37 o   69.850   6.7795   56.837   10.719   50.894   13.335   67.690   18.020   65.615   9.1111   75.472   10.716 -9.856987 14.06590 
1 1 1   14  -14   38 o  205.644   7.1595  489.847   33.700  425.460   46.231  562.851   49.228  190.426   10.633  219.467   9.8095 -29.04106 14.46643 
1 1 1   14  -14   39 o  134.864   6.8953  211.227   21.247  197.608   28.565  228.096   31.790  129.610   9.6837  139.172   10.032 -9.562210 13.94296 
1 1 1   14  -14   40 o  208.617   7.4724  507.162   35.679  494.812   48.830  521.307   52.258  204.465   10.452  209.584   10.914 -5.118881 15.11203 
1 1 1   14  -14   41 o  138.003   7.1337  222.537   22.492  225.254   30.949  219.495   32.744  137.660   9.8727  135.500   10.626 2.159790 14.50468 
1 1 1   14  -14   42 f   42.920   10.744   22.910   10.545   9.5465   13.641   42.757   16.624   32.973   12.731   58.206   12.807 -25.23292 18.05801 
1 1 1   14  -14   43 o   55.817   12.033   39.376   14.943   39.376   14.943   0.0000   0.0000   55.817   12.033  ?   ?  0.000000 12.03290 
1 1 1   14  -14   44 o   28.825   10.095   9.1830   8.2336   19.052   9.9566 -12.1622   14.643   38.919   10.787   23.441   10.961 15.47787 15.37839 
1 1 1   14  -14   45 o   38.912   10.288   19.194   9.3157   19.431   11.515   18.747   15.849   39.066   11.837   39.375   13.987 -0.3085823 18.32392 
1 1 1   14  -14   46 o   28.248   12.115   2.1411   14.047   0.0000   0.0000   2.1411   14.047  ?   ?    28.248   12.115 0.000000 12.11539 
1 1 1   14  -14   47 o   31.187   12.836   7.1559   14.781   0.0000   0.0000   7.1559   14.781  ?   ?    31.187   12.836 0.000000 12.83593 
1 1 1   14  -14   48 o   29.847   10.305   10.667   8.5643   12.040   10.494   7.9279   14.819   31.831   11.374   31.387   12.878 0.4440861 17.18178 
1 1 1   14  -14   49 o   52.974   11.201   37.483   13.177   48.908   19.239   27.389   18.084   58.075   14.497   43.551   14.977 14.52336 20.84444 
1 1 1   14  -14   50 o   20.412   9.5290  -7.5782   10.992  -0.4596   18.600 -11.3984   13.626   29.314   13.191   21.775   10.303 7.538435 16.73782 
1 1 1   14  -14   51 o   41.749   12.909   24.963   13.605   53.107   21.102   4.9427   17.798   58.669   15.471   30.773   13.416 27.89591 20.47847 
1 1 1   14  -13    0 o  322.062   9.3436  1191.64   68.911  1117.53   96.202  1269.73   98.759  311.481   13.505  332.109   12.997 -20.62750 18.74288 
1 1 1   14  -13    1 o  467.936   12.032  2517.04  128.959  2553.04  181.208  2480.10  183.565  470.631   16.823  463.776   17.296 6.854523 24.12785 
1 1 1   14  -13    2 o  868.255   20.254  8691.29  403.137  8315.53  568.957  9070.15  571.295  846.090   29.378  884.137   28.223 -38.04718 40.73806 
1 1 1   14  -13    3 o  804.128   26.982  7491.25  496.696   0.0000   0.0000  7491.25  496.696  ?   ?   804.128   26.982 0.000000 26.98247 
1 1 1   14  -13    4 o  260.335   11.806  779.789   70.272   0.0000   0.0000  779.789   70.272  ?   ?   260.335   11.806 0.000000 11.80551 
1 1 1   14  -13    5 o  311.126   12.936  1113.66   92.061   0.0000   0.0000  1113.66   92.061  ?   ?   311.126   12.936 0.000000 12.93560 
1 1 1   14  -13    6 o  292.656   12.491  985.268   83.610   0.0000   0.0000  985.268   83.610  ?   ?   292.656   12.491 0.000000 12.49106 
1 1 1   14  -13    7 o  355.839   13.715  1456.61  111.670  1456.61  111.670   0.0000   0.0000  355.839   13.715  ?   ?  0.000000 13.71512 
1 1 1   14  -13    8 o  944.142   21.857 10272.56  473.079 10199.59  667.587 10346.17  670.494  937.713   31.099  944.466   31.010 -6.752380 43.91724 
1 1 1   14  -13    9 o  718.276   24.254  5959.69  398.798   0.0000   0.0000  5959.69  398.798  ?   ?   718.276   24.254 0.000000 24.25415 
1 1 1   14  -13   10 o  569.122   13.951  3720.95  182.018  4000.31  256.099  3435.78  258.747  589.236   18.984  545.756   20.719 43.48047 28.10098 
1 1 1   14  -13   11 f  250.218   7.8729  718.878   45.104  664.598   62.710  777.051   64.920  240.338   11.415  259.958   10.918 -19.61925 15.79548 
1 1 1   14  -13   12 o  296.255   8.6294  1007.78   58.544  1017.41   81.596  997.568   84.045  297.426   11.992  294.464   12.479 2.961395 17.30660 
1 1 1   14  -13   13 o  321.248   9.0445  1185.10   66.542  1202.80   92.910  1166.47   95.345  323.364   12.557  318.386   13.091 4.977814 18.14007 
1 1 1   14  -13   14 o  590.597   14.234  4009.36  192.709  3911.37  271.112  4109.42  273.975  582.133   20.347  596.764   20.055 -14.63147 28.56923 
1 1 1   14  -13   15 o  789.498   18.469  7181.25  334.264  7131.59  471.239  7231.54  474.218  784.294   26.247  789.783   26.229 -5.488708 37.10560 
1 1 1   14  -13   16 o   51.102   9.7573   30.983   11.014   30.983   11.014   0.0000   0.0000   51.102   9.7573  ?   ?  0.000000 9.757314 
1 1 1   14  -13   17 o  214.156   10.057  527.808   49.236  527.808   49.236   0.0000   0.0000  214.156   10.057  ?   ?  0.000000 10.05711 
1 1 1   14  -13   18 o  272.054   11.327  852.005   70.487  852.005   70.487   0.0000   0.0000  272.054   11.327  ?   ?  0.000000 11.32680 
1 1 1   14  -13   19 o  379.105   14.066  1656.87  122.031  1656.87  122.031   0.0000   0.0000  379.105   14.066  ?   ?  0.000000 14.06583 
1 1 1   14  -13   20 f  132.395   6.2413  201.555   18.890  202.580   25.810  200.373   27.720  132.549   8.5394  131.756   9.2361 0.7934723 12.57884 
1 1 1   14  -13   21 o  287.945   8.3428  952.981   55.013  935.554   76.599  971.546   79.059  284.912   11.753  290.329   11.904 -5.417511 16.72815 
1 1 1   14  -13   22 o   91.238   5.9563   95.924   12.390   96.038   16.909   95.793   18.207   91.077   8.1856   90.882   8.8512 0.1945267 12.05603 
1 1 1   14  -13   23 o  339.035   13.291  1327.42  103.102   0.0000   0.0000  1327.42  103.102  ?   ?   339.035   13.291 0.000000 13.29130 
1 1 1   14  -13   24 o  456.479   16.507  2415.97  172.453   0.0000   0.0000  2415.97  172.453  ?   ?   456.479   16.507 0.000000 16.50696 
1 1 1   14  -13   25 o  230.054   7.3729  608.630   38.834  597.393   53.835  620.821   56.071  227.556   10.347  231.952   10.573 -4.395416 14.79339 
1 1 1   14  -13   26 o  242.214   7.5814  674.871   42.045  669.255   58.315  680.951   60.676  240.794   10.590  242.838   10.927 -2.044678 15.21699 
1 1 1   14  -13   27 o  351.288   9.5129  1421.90   76.538  1499.44  107.022  1340.71  109.503  359.942   12.991  340.044   14.078 19.89786 19.15611 
1 1 1   14  -13   28 o  135.333   6.2051  210.827   19.200  218.944   26.505  201.866   27.850  137.676   8.4384  132.070   9.2572 5.606277 12.52607 
1 1 1   14  -13   29 o   93.032   6.0497   99.850   12.832  101.432   17.532   98.023   18.833   93.510   8.2633   91.800   9.0673 1.710709 12.26776 
1 1 1   14  -13   30 o  140.959   6.3115  228.836   20.343  245.476   27.978  210.169   29.633  145.743   8.4096  134.630   9.6658 11.11270 12.81205 
1 1 1   14  -13   31 o  199.317   9.7015  459.711   44.195  459.711   44.195   0.0000   0.0000  199.317   9.7015  ?   ?  0.000000 9.701505 
1 1 1   14  -13   32 o  220.253   10.155  562.002   51.137  562.002   51.137   0.0000   0.0000  220.253   10.155  ?   ?  0.000000 10.15516 
1 1 1   14  -13   33 o  173.927   9.2132  350.341   36.604  350.341   36.604   0.0000   0.0000  173.927   9.2132  ?   ?  0.000000 9.213181 
1 1 1   14  -13   34 o  155.746   9.5428  281.559   33.908   0.0000   0.0000  281.559   33.908  ?   ?   155.746   9.5428 0.000000 9.542828 
1 1 1   14  -13   35 o  115.007   6.3934  152.753   16.790  151.294   22.250  154.683   25.586  114.114   8.5681  115.160   9.7841 -1.046165 13.00542 
1 1 1   14  -13   36 o   65.362   7.0076   49.819   10.336   48.300   13.010   52.420   17.021   63.963   9.1314   66.148   11.650 -2.184879 14.80238 
1 1 1   14  -13   37 o  139.418   9.9548  226.999   31.607   0.0000   0.0000  226.999   31.607  ?   ?   139.418   9.9548 0.000000 9.954816 
1 1 1   14  -13   38 o  106.552   6.7498  131.634   16.403  104.791   20.822  175.538   26.629   94.390   9.7634  122.467   9.5606 -28.07735 13.66492 
1 1 1   14  -13   39 o   21.097   7.9616   3.7701   5.2570   4.3943   5.5990  -0.8766   15.276   22.165   8.2470   29.108   12.561 -6.943195 15.02626 
1 1 1   14  -13   40 o  123.117   7.0631  176.464   19.851  191.335   27.989  161.411   28.159  127.384   9.6566  116.582   10.654 10.80257 14.37912 
1 1 1   14  -13   41 o  130.029   6.8116  197.073   20.233  185.752   27.704  210.015   29.621  125.148   9.7330  133.093   9.7765 -7.944893 13.79531 
1 1 1   14  -13   42 o   96.639   7.3216  109.734   16.100  125.141   22.769   94.330   22.767  102.270   9.8327   87.944   11.574 14.32609 15.18654 
1 1 1   14  -13   43 o   76.118   7.8610   68.854   13.520   71.074   19.298   66.715   18.947   75.914   11.445   73.418   11.646 2.495956 16.32794 
1 1 1   14  -13   44 o   19.366   8.7978  -4.4835   8.5080  -4.4835   8.5080   0.0000   0.0000   19.366   8.7978  ?   ?  0.000000 8.797783 
1 1 1   14  -13   45 o   51.630   9.0970   32.883   10.374   32.856   13.030   32.929   17.144   50.675   11.483   49.790   14.280 0.8848457 18.32405 
1 1 1   14  -13   46 o   86.974   9.0123   92.466   17.709   92.466   17.709   0.0000   0.0000   86.974   9.0123  ?   ?  0.000000 9.012331 
1 1 1   14  -13   47 o   47.550   9.2922   28.482   9.7658   38.500   12.044   9.2548   16.685   55.181   9.8841   33.534   13.701 21.64790 16.89440 
1 1 1   14  -13   48 o   26.785   11.283   3.3618   11.811   0.0000   0.0000   3.3618   11.811  ?   ?    26.785   11.283 0.000000 11.28307 
1 1 1   14  -13   49 o   49.547   10.649   32.295   11.735   24.132   16.104   41.536   17.135   41.674   14.139   54.214   13.764 -12.54004 19.73198 
1 1 1   14  -13   50 o   33.231   12.382   13.565   12.630   39.918   19.917  -4.1596   16.334   51.019   15.590   26.558   12.113 24.46132 19.74307 
1 1 1   14  -12    0 o  438.972   11.530  2214.31  115.925  2331.12  162.782  2094.11  165.129  449.918   15.807  426.252   16.933 23.66531 23.16402 
1 1 1   14  -12    1 o  584.106   14.339  3920.81  192.005  3963.15  270.341  3877.71  272.748  586.174   20.148  579.740   20.555 6.434753 28.78278 
1 1 1   14  -12    2 o  618.836   15.027  4401.07  213.175  4432.64  300.435  4369.06  302.525  619.896   21.172  615.373   21.478 4.523193 30.15902 
1 1 1   14  -12    3 o  455.265   11.731  2380.87  122.329  2392.92  172.145  2368.57  173.866  455.938   16.497  453.579   16.750 2.358582 23.50973 
1 1 1   14  -12    4 o  290.040   8.7173  965.868   57.896  968.450   81.186  963.196   82.586  290.191   12.231  289.382   12.478 0.8092041 17.47325 
1 1 1   14  -12    5 o  654.646   22.387  4942.56  335.473   0.0000   0.0000  4942.56  335.473  ?   ?   654.646   22.387 0.000000 22.38676 
1 1 1   14  -12    7 o  499.216   17.856  2868.94  204.021   0.0000   0.0000  2868.94  204.021  ?   ?   499.216   17.856 0.000000 17.85614 
1 1 1   14  -12    8 o  654.055   22.327  4932.40  334.270   0.0000   0.0000  4932.40  334.270  ?   ?   654.055   22.327 0.000000 22.32654 
1 1 1   14  -12    9 o  938.580   21.675 10143.03  466.366  9802.67  658.252 10486.06  660.837  919.955   31.258  951.805   30.325 -31.85046 43.55061 
1 1 1   14  -12   10 o  744.109   17.561  6365.70  299.563  6507.91  422.327  6221.70  424.978  750.903   24.567  734.036   25.293 16.86786 35.25999 
1 1 1   14  -12   11 o  307.024   8.8402  1082.21   62.156  1090.75   86.831  1073.25   89.013  308.001   12.323  305.484   12.739 2.517548 17.72332 
1 1 1   14  -12   12 o  305.564   8.8181  1071.98   61.706  1117.12   86.186  1024.50   88.385  311.718   12.084  298.427   12.950 13.29178 17.71225 
1 1 1   14  -12   13 o  233.210   7.5855  624.443   40.500  575.986   56.180  676.875   58.438  223.751   10.986  242.633   10.531 -18.88193 15.21853 
1 1 1   14  -12   14 o  394.118   10.391  1783.88   93.797  1842.77  131.404  1722.70  133.931  400.228   14.345  386.871   15.131 13.35724 20.84986 
1 1 1   14  -12   15 o  124.036   6.3487  176.897   17.992  199.879   24.897  151.773   26.031  131.737   8.2860  114.563   10.012 17.17377 12.99613 
1 1 1   14  -12   16 o  186.768   6.9111  400.637   29.539  402.962   40.734  398.057   42.900  187.141   9.5261  185.951   10.102 1.189865 13.88490 
1 1 1   14  -12   17 o  465.595   11.694  2491.50  124.715  2417.47  174.996  2567.92  177.785  457.975   16.696  472.067   16.453 -14.09155 23.44090 
1 1 1   14  -12   18 o  527.160   18.271  3207.21  220.466  3207.21  220.466   0.0000   0.0000  527.160   18.271  ?   ?  0.000000 18.27082 
1 1 1   14  -12   19 o  293.707   11.849  993.034   79.617  993.034   79.617   0.0000   0.0000  293.707   11.849  ?   ?  0.000000 11.84905 
1 1 1   14  -12   20 o  411.342   10.644  1945.46  100.283  1974.25  140.521  1915.59  143.160  413.775   14.838  407.487   15.353 6.287262 21.35133 
1 1 1   14  -12   21 o  459.784   11.551  2432.51  121.657  2368.95  170.674  2498.15  173.458  452.832   16.469  465.070   16.295 -12.23764 23.16750 
1 1 1   14  -12   22 o  254.918   7.8030  746.789   45.546  766.110   63.288  726.033   65.597  257.904   10.728  250.972   11.431 6.931976 15.67692 
1 1 1   14  -12   23 o  415.644   10.735  1988.53  102.204  2060.82  143.213  1913.50  145.901  422.344   14.815  406.755   15.676 15.58850 21.56883 
1 1 1   14  -12   24 o  580.382   20.149  3919.18  267.676   0.0000   0.0000  3919.18  267.676  ?   ?   580.382   20.149 0.000000 20.14911 
1 1 1   14  -12   25 o   30.844   10.441   10.146   8.7814   0.0000   0.0000   10.146   8.7814  ?   ?    30.844   10.441 0.000000 10.44055 
1 1 1   14  -12   26 o   45.612   9.8450   24.864   9.9920   0.0000   0.0000   24.864   9.9920  ?   ?    45.612   9.8450 0.000000 9.844963 
1 1 1   14  -12   27 f  293.454   8.4416  991.164   56.730  1001.91   78.967  979.700   81.553  294.481   11.721  291.087   12.249 3.393890 16.95310 
1 1 1   14  -12   28 o  432.592   11.061  2159.93  109.601  2194.24  153.651  2124.39  156.382  434.594   15.447  427.408   15.989 7.186035 22.23166 
1 1 1   14  -12   29 o  276.420   8.1417  879.965   51.536  879.946   71.632  879.984   74.202  275.803   11.354  275.716   11.767 0.8712769E-01 16.35121 
1 1 1   14  -12   30 o  136.901   6.2312  215.811   19.505  222.090   26.886  208.836   28.339  138.614   8.5019  134.291   9.2620 4.323166 12.57248 
1 1 1   14  -12   31 f  209.925   7.1112  507.551   34.173  489.894   47.258  526.902   49.473  205.743   10.050  213.372   10.143 -7.628540 14.27897 
1 1 1   14  -12   32 o  157.298   6.4730  285.028   23.292  271.526   32.014  300.211   33.949  153.133   9.1615  161.033   9.2350 -7.899963 13.00843 
1 1 1   14  -12   34 o   41.824   10.096   21.045   9.5693   21.045   9.5693   0.0000   0.0000   41.824   10.096  ?   ?  0.000000 10.09633 
1 1 1   14  -12   35 o  116.954   6.2132  157.851   16.598  169.812   22.666  144.020   24.374  121.020   8.2188  111.148   9.6620 9.871918 12.68474 
1 1 1   14  -12   36 o   94.145   6.3993  102.546   13.729   90.385   17.718  120.816   21.718   87.953   8.9104  101.715   9.4210 -13.76211 12.96729 
1 1 1   14  -12   37 o  148.460   6.6014  254.559   22.411  217.173   29.978  301.927   33.743  136.496   9.6423  161.167   9.1709 -24.67088 13.30709 
1 1 1   14  -12   38 o  155.771   10.471  284.060   37.176   0.0000   0.0000  284.060   37.176  ?   ?   155.771   10.471 0.000000 10.47142 
1 1 1   14  -12   39 o  174.679   7.0332  353.501   28.106  327.944   37.999  384.373   41.764  167.341   9.9503  181.155   10.097 -13.81453 14.17564 
1 1 1   14  -12   40 o   62.804   7.9133   46.546   11.141   33.773   14.855   62.962   16.842   52.344   12.544   72.538   10.427 -20.19333 16.31174 
1 1 1   14  -12   41 o   91.348   7.7859   97.956   16.149  114.777   22.127   78.782   23.624   98.233   9.9633   79.991   13.353 18.24265 16.66053 
1 1 1   14  -12   42 o   74.265   7.9342   65.247   13.299   62.272   17.561   69.246   20.363   71.506   11.071   75.013   12.265 -3.506989 16.52234 
1 1 1   14  -12   43 o   74.306   8.2847   65.795   13.873   68.714   19.073   62.516   20.214   74.703   11.506   70.549   12.977 4.153687 17.34342 
1 1 1   14  -12   44 o   47.201   9.1130   27.360   9.5037   33.684   12.383   18.295   14.825   51.937   10.755   39.322   13.559 12.61466 17.30651 
1 1 1   14  -12   45 o  100.229   9.2426  121.586   20.998  121.586   20.998   0.0000   0.0000  100.229   9.2426  ?   ?  0.000000 9.242558 
1 1 1   14  -12   46 o   64.146   7.8464   49.724   11.298   58.064   14.246   35.584   18.549   68.721   9.2798   51.193   14.905 17.52877 17.55800 
1 1 1   14  -12   47 o   16.344   7.5437  -4.6772   6.5960   3.4112   7.6777 -27.4705   12.888   23.060   9.3415   17.442   8.6363 5.618223 12.72201 
1 1 1   14  -12   48 o   39.861   14.031   20.521   15.919   0.0000   0.0000   20.521   15.919  ?   ?    39.861   14.031 0.000000 14.03110 
1 1 1   14  -12   49 o   25.724   11.459  -1.7136   13.655   0.0000   0.0000  -1.7136   13.655  ?   ?    25.724   11.459 0.000000 11.45893 
1 1 1   14  -12   50 o   55.657   11.730   41.982   14.494   70.285   22.096   20.605   19.203   70.095   14.237   39.361   15.129 30.73374 20.77445 
1 1 1   14  -12   51 o   23.241   10.155   0.4281   10.244   13.172   18.923  -4.8550   12.184   35.076   14.489   22.676   10.388 12.39919 17.82784 
1 1 1   14  -11    0 o  444.503   11.601  2269.78  118.114  2268.95  166.002  2270.63  168.094  443.938   16.339  444.078   16.541 -0.1401672 23.25006 
1 1 1   14  -11    1 o  508.450   12.834  2970.25  149.478  2987.27  210.220  2952.85  212.589  509.320   18.033  506.332   18.345 2.988251 25.72427 
1 1 1   14  -11    2 f  590.536   14.452  4005.47  195.652  4046.10  275.621  3964.21  277.779  592.587   20.319  586.495   20.693 6.091797 29.00091 
1 1 1   14  -11    3 o  360.007   9.9469  1488.06   82.012  1414.48  115.150  1563.81  116.835  350.660   14.355  368.779   13.845 -18.11832 19.94319 
1 1 1   14  -11    4 o  602.276   14.631  4165.74  202.002  4104.54  284.858  4227.65  286.496  596.886   20.850  605.810   20.659 -8.924011 29.35190 
1 1 1   14  -11    5 o  957.979   31.549 10621.32  691.900 10621.32  691.900   0.0000   0.0000  957.979   31.549  ?   ?  0.000000 31.54869 
1 1 1   14  -11    6 o  419.438   15.659  2023.53  150.300   0.0000   0.0000  2023.53  150.300  ?   ?   419.438   15.659 0.000000 15.65871 
1 1 1   14  -11    7 o  1204.67   39.406 16868.63  1086.78   0.0000   0.0000 16868.63  1086.78  ?   ?   1204.67   39.406 0.000000 39.40580 
1 1 1   14  -11    8 f  737.832   24.828  6279.20  419.354   0.0000   0.0000  6279.20  419.354  ?   ?   737.832   24.828 0.000000 24.82805 
1 1 1   14  -11    9 o  945.707   31.198 10346.43  675.449   0.0000   0.0000 10346.43  675.449  ?   ?   945.707   31.198 0.000000 31.19835 
1 1 1   14  -11   10 o  274.878   8.3640  867.379   52.644  904.829   73.547  828.032   75.387  280.572   11.459  268.322   12.288 12.25031 16.80200 
1 1 1   14  -11   11 o  300.985   8.7390  1039.96   60.234  1024.26   84.077  1056.51   86.337  298.479   12.314  303.140   12.450 -4.661560 17.51122 
1 1 1   14  -11   12 o  883.614   20.439  8983.34  414.015  8605.04  584.199  9365.05  586.821  862.530   29.589  900.153   28.473 -37.62274 41.06384 
1 1 1   14  -11   13 o  690.579   16.284  5480.08  257.797  5127.71  363.252  5837.64  365.922  666.640   23.808  711.599   22.459 -44.95850 32.72956 
1 1 1   14  -11   14 o  718.206   16.912  5929.31  278.440  5772.50  392.449  6088.25  395.111  707.177   24.244  726.381   23.760 -19.20435 33.94523 
1 1 1   14  -11   15 o  420.470   10.882  2030.38  104.804  2067.20  146.921  1992.23  149.543  423.888   15.144  416.061   15.707 7.826874 21.81835 
1 1 1   14  -11   16 o  304.365   8.7149  1063.64   60.745  1066.63   84.698  1060.47   87.167  304.549   12.156  303.635   12.550 0.9143066 17.47190 
1 1 1   14  -11   17 o  741.865   17.435  6332.93  296.508  6306.34  417.899  6359.89  420.768  738.458   24.721  741.573   24.786 -3.114624 35.00624 
1 1 1   14  -11   18 o  774.576   18.098  6909.36  321.367  6726.94  453.002  7094.19  455.976  761.964   25.972  782.677   25.447 -20.71204 36.36052 
1 1 1   14  -11   19 o  280.254   11.533  903.747   73.939  903.747   73.939   0.0000   0.0000  280.254   11.533  ?   ?  0.000000 11.53319 
1 1 1   14  -11   20 o  379.353   14.069  1657.87  122.142  1657.87  122.142   0.0000   0.0000  379.353   14.069  ?   ?  0.000000 14.06938 
1 1 1   14  -11   21 o  151.982   8.9005  266.114   30.875  266.114   30.875   0.0000   0.0000  151.982   8.9005  ?   ?  0.000000 8.900501 
1 1 1   14  -11   22 o  488.961   12.177  2750.30  136.497  2825.52  191.671  2672.91  194.430  494.490   16.933  480.762   17.671 13.72858 24.47479 
1 1 1   14  -11   23 o  610.318   14.686  4294.99  205.476  4377.51  289.147  4210.80  292.048  614.076   20.569  602.022   21.194 12.05377 29.53440 
1 1 1   14  -11   24 o  442.654   11.247  2256.26  114.042  2287.82  159.888  2223.57  162.709  444.780   15.706  438.353   16.220 6.426636 22.57739 
1 1 1   14  -11   25 f  318.783   8.8790  1168.94   64.824  1163.97   90.379  1174.20   93.028  317.566   12.439  318.905   12.751 -1.339142 17.81291 
1 1 1   14  -11   26 o  339.078   13.310  1329.06  103.260   0.0000   0.0000  1329.06  103.260  ?   ?   339.078   13.310 0.000000 13.31001 
1 1 1   14  -11   27 o  189.765   9.9611  415.673   43.181   0.0000   0.0000  415.673   43.181  ?   ?   189.765   9.9611 0.000000 9.961073 
1 1 1   14  -11   28 o  166.204   6.5284  317.767   24.826  329.227   34.063  304.783   36.257  168.933   8.8263  162.400   9.7843 6.533005 13.17706 
1 1 1   14  -11   29 f  350.686   9.4940  1417.55   76.255  1467.36  106.564  1365.28  109.164  355.911   13.083  343.055   13.910 12.85583 19.09573 
1 1 1   14  -11   30 o  384.012   14.238  1713.59  125.123  1713.59  125.123   0.0000   0.0000  384.012   14.238  ?   ?  0.000000 14.23792 
1 1 1   14  -11   31 o  219.438   7.2426  554.533   36.384  533.884   50.314  577.168   52.677  214.804   10.247  223.347   10.316 -8.542404 14.54042 
1 1 1   14  -11   32 o  215.318   10.498  537.101   51.665   0.0000   0.0000  537.101   51.665  ?   ?   215.318   10.498 0.000000 10.49850 
1 1 1   14  -11   33 o   70.888   6.1430   58.209   9.8844   61.523   13.620   54.522   14.368   72.585   8.3361   68.080   9.4614 4.505302 12.60985 
1 1 1   14  -11   34 f  339.478   13.105  1343.23  101.794  1343.23  101.794   0.0000   0.0000  339.478   13.105  ?   ?  0.000000 13.10466 
1 1 1   14  -11   35 o  221.332   10.196  568.447   51.595  568.447   51.595   0.0000   0.0000  221.332   10.196  ?   ?  0.000000 10.19605 
1 1 1   14  -11   36 o  147.932   6.4423  252.463   21.795  252.403   29.826  252.531   31.927  147.493   8.8621  147.398   9.4991 0.9469604E-01 12.99115 
1 1 1   14  -11   37 o  124.942   6.3401  180.280   18.100  167.027   24.425  196.422   26.957  119.795   8.9590  129.930   9.1079 -10.13543 12.77567 
1 1 1   14  -11   38 o  221.287   7.4761  566.416   37.871  512.086   51.407  630.898   56.004  209.375   10.746  232.536   10.533 -23.16078 15.04742 
1 1 1   14  -11   39 o  293.024   12.720  1013.15   85.239   0.0000   0.0000  1013.15   85.239  ?   ?   293.024   12.720 0.000000 12.71958 
1 1 1   14  -11   40 o   72.020   11.644   62.552   18.569   0.0000   0.0000   62.552   18.569  ?   ?    72.020   11.644 0.000000 11.64416 
1 1 1   14  -11   41 o   49.106   8.7459   28.987   9.4845   33.876   11.398   17.979   17.103   52.930   9.7524   40.832   14.527 12.09840 17.49729 
1 1 1   14  -11   42 o  110.312   7.2229  142.377   18.165  152.234   24.925  131.210   26.529  113.181   9.6998  104.368   11.266 8.812576 14.86660 
1 1 1   14  -11   43 o   99.116   7.1327  115.356   16.098  106.545   22.577  124.470   22.961   93.857   10.683  101.858   9.9606 -8.001183 14.60596 
1 1 1   14  -11   44 o  188.173   7.1971  416.019   30.989  345.126   41.660  503.846   46.369  168.778   10.824  204.921   9.8999 -36.14273 14.66871 
1 1 1   14  -11   45 o   71.770   7.5517   61.439   12.239   68.487   15.636   50.289   19.665   75.105   9.2785   61.969   14.154 13.13537 16.92422 
1 1 1   14  -11   46 o   19.077   8.6602  -4.1130   8.2260  -4.1130   8.2260   0.0000   0.0000   19.077   8.6602  ?   ?  0.000000 8.660193 
1 1 1   14  -11   47 f   59.591   8.2979   43.440   11.029   46.635   13.826   37.852   18.286   60.816   10.283   52.500   14.643 8.315964 17.89340 
1 1 1   14  -11   48 o   66.463   7.8363   53.782   11.710   54.730   14.767   52.175   19.221   65.839   10.106   61.842   13.898 3.996700 17.18381 
1 1 1   14  -11   49 o   73.576   7.6114   65.911   12.653   62.607   16.062   71.313   20.540   70.051   10.310   73.013   12.735 -2.961777 16.38500 
1 1 1   14  -11   51 o   67.877   9.5270   59.276   14.417   36.757   21.513   77.633   19.424   48.256   16.341   76.040   11.502 -27.78464 19.98325 
1 1 1   14  -10    0 o  326.902   9.4786  1227.02   70.958  1287.37   99.594  1164.80  101.123  334.604   13.009  318.177   13.897 16.42679 19.03570 
1 1 1   14  -10    1 o  272.911   8.5607  855.123   53.493  855.786   74.882  854.432   76.442  272.800   12.003  272.564   12.265 0.2356262 17.16150 
1 1 1   14  -10    2 o  760.748   17.980  6652.15  313.565  6543.41  442.323  6762.00  444.580  752.988   25.662  765.535   25.368 -12.54669 36.08412 
1 1 1   14  -10    3 o  863.968   20.193  8584.59  399.951  8673.58  564.607  8494.98  566.629  866.549   28.461  857.477   28.867 9.072205 40.53751 
1 1 1   14  -10    4 f  1053.50   34.544 12854.98  833.131 12854.98  833.131   0.0000   0.0000  1053.50   34.544  ?   ?  0.000000 34.54363 
1 1 1   14  -10    5 o  424.528   11.101  2069.14  107.941  1958.34  151.979  2181.91  153.333  412.619   16.098  435.632   15.378 -23.01349 22.26265 
1 1 1   14  -10    6 o   89.871   6.5134   93.094   13.328   85.829   18.354  101.200   19.386   85.986   9.4677   93.486   9.1634 -7.500145 13.17597 
1 1 1   14  -10    7 o  193.016   10.378  428.606   45.754   0.0000   0.0000  428.606   45.754  ?   ?   193.016   10.378 0.000000 10.37844 
1 1 1   14  -10    8 o  205.795   10.636  487.147   50.009   0.0000   0.0000  487.147   50.009  ?   ?   205.795   10.636 0.000000 10.63630 
1 1 1   14  -10    9 o  618.740   21.263  4408.26  301.154   0.0000   0.0000  4408.26  301.154  ?   ?   618.740   21.263 0.000000 21.26313 
1 1 1   14  -10   10 f  1644.48   53.682 31710.86  2021.04   0.0000   0.0000 31710.86  2021.04  ?   ?   1644.48   53.682 0.000000 53.68214 
1 1 1   14  -10   11 o  532.093   18.717  3258.10  227.953   0.0000   0.0000  3258.10  227.953  ?   ?   532.093   18.717 0.000000 18.71696 
1 1 1   14  -10   12 o  246.289   7.8761  696.338   44.412  723.520   61.878  667.459   63.781  250.892   10.784  240.904   11.583 9.988785 15.82574 
1 1 1   14  -10   13 o  697.794   16.502  5593.92  263.970  5496.38  372.095  5692.74  374.538  690.472   23.542  702.756   23.280 -12.28400 33.10906 
1 1 1   14  -10   14 o  826.953   19.217  7864.13  364.307  7582.04  513.903  8149.10  516.524  810.096   27.713  840.076   26.855 -29.98047 38.59052 
1 1 1   14  -10   15 o  359.665   9.7161  1485.14   80.037  1451.19  112.001  1520.57  114.416  355.234   13.779  363.641   13.750 -8.407196 19.46614 
1 1 1   14  -10   16 f  239.773   7.6502  660.039   41.997  611.868   58.224  712.279   60.634  230.638   11.044  248.912   10.651 -18.27385 15.34318 
1 1 1   14  -10   17 o  874.843   20.341  8812.82  407.954  8977.69  575.537  8646.34  578.341  880.593   28.548  863.961   29.243 16.63251 40.86700 
1 1 1   14  -10   18 o  1014.57   23.345 11877.73  542.969 11725.73  766.408 12030.90  769.348  1004.05   33.343  1017.18   33.037 -13.12988 46.93847 
1 1 1   14  -10   19 o  1209.99   27.731 16961.96  769.205 16790.84  1086.32 17134.03  1089.33  1196.63   39.655  1209.01   39.356 -12.38354 55.86945 
1 1 1   14  -10   20 o  443.771   15.857  2269.31  161.060  2269.31  161.060   0.0000   0.0000  443.771   15.857  ?   ?  0.000000 15.85728 
1 1 1   14  -10   21 o  713.860   23.912  5910.00  390.757  5910.00  390.757   0.0000   0.0000  713.860   23.912  ?   ?  0.000000 23.91153 
1 1 1   14  -10   22 o  951.622   31.537 10613.51  687.039 10613.51  687.039   0.0000   0.0000  951.622   31.537  ?   ?  0.000000 31.53680 
1 1 1   14  -10   23 o  312.823   8.7884  1124.71   62.962  1123.57   87.747  1125.91   90.396  312.265   12.282  312.542   12.643 -0.2766113 17.62603 
1 1 1   14  -10   24 f  378.009   10.001  1643.65   86.585  1689.04  121.121  1596.20  123.823  382.586   13.833  371.774   14.557 10.81238 20.08084 
1 1 1   14  -10   25 o  344.131   9.3659  1362.27   73.819  1404.39  103.094  1317.94  105.747  348.862   12.913  337.799   13.684 11.06265 18.81488 
1 1 1   14  -10   26 o  257.980   7.8177  765.251   46.181  739.108   64.117  793.435   66.572  253.128   11.076  262.280   11.097 -9.151886 15.67884 
1 1 1   14  -10   27 o  455.019   16.503  2402.72  171.857   0.0000   0.0000  2402.72  171.857  ?   ?   455.019   16.503 0.000000 16.50284 
1 1 1   14  -10   28 o  290.876   12.123  977.933   80.658   0.0000   0.0000  977.933   80.658  ?   ?   290.876   12.123 0.000000 12.12257 
1 1 1   14  -10   29 f  138.179   8.5301  220.484   26.889  220.484   26.889   0.0000   0.0000  138.179   8.5301  ?   ?  0.000000 8.530086 
1 1 1   14  -10   30 o  169.496   6.5542  330.603   25.419  314.190   34.967  348.996   37.017  164.895   9.2877  173.811   9.3243 -8.915314 13.16069 
1 1 1   14  -10   31 o  441.884   16.222  2279.15  164.048   0.0000   0.0000  2279.15  164.048  ?   ?   441.884   16.222 0.000000 16.22192 
1 1 1   14  -10   32 o   91.463   8.3087   97.147   17.231   97.147   17.231   0.0000   0.0000   91.463   8.3087  ?   ?  0.000000 8.308679 
1 1 1   14  -10   33 o  226.796   7.3674  592.741   38.254  562.727   52.875  625.704   55.412  220.363   10.497  232.409   10.427 -12.04614 14.79554 
1 1 1   14  -10   34 o  255.941   7.8553  755.567   46.035  750.025   63.803  761.584   66.487  254.246   10.973  256.092   11.353 -1.846146 15.78915 
1 1 1   14  -10   35 o  342.866   13.205  1371.58  103.601  1371.58  103.601   0.0000   0.0000  342.866   13.205  ?   ?  0.000000 13.20540 
1 1 1   14  -10   36 o  120.976   8.5228  169.853   23.485  169.853   23.485   0.0000   0.0000  120.976   8.5228  ?   ?  0.000000 8.522805 
1 1 1   14  -10   37 o  145.201   6.4729  243.348   21.492  241.649   29.162  245.369   31.797  144.257   8.8609  145.205   9.6064 -0.9473419 13.06898 
1 1 1   14  -10   38 o   87.280   6.6068   88.319   13.121  106.542   18.515   69.935   18.597   95.577   8.5404   76.785   10.868 18.79185 13.82232 
1 1 1   14  -10   39 o   77.761   7.5153   70.569   13.230   81.430   16.895   53.351   21.273   83.285   8.9915   65.921   14.474 17.36334 17.03945 
1 1 1   14  -10   40 o  146.168   10.416  251.238   34.673   0.0000   0.0000  251.238   34.673  ?   ?   146.168   10.416 0.000000 10.41579 
1 1 1   14  -10   41 o   96.922   11.226  112.271   24.481   0.0000   0.0000  112.271   24.481  ?   ?    96.922   11.226 0.000000 11.22563 
1 1 1   14  -10   42 o   87.855   6.9884   90.308   13.959  104.662   18.668   72.105   21.023   94.102   8.7541   76.735   12.372 17.36710 15.15551 
1 1 1   14  -10   43 o  134.583   7.0412  211.863   21.648  199.581   29.454  226.293   31.926  129.294   10.015  137.622   10.192 -8.327789 14.28906 
1 1 1   14  -10   44 o   67.465   8.3247   54.454   12.602   45.768   16.773   65.712   19.096   60.221   12.557   72.783   11.852 -12.56170 17.26740 
1 1 1   14  -10   45 o   25.859   9.8053   6.0741   7.9957   6.3417   9.6076   5.4711   14.421   27.467   10.663   30.828   12.683 -3.361616 16.56926 
1 1 1   14  -10   46 o   23.429   10.703  -6.6614   12.819   0.0000   0.0000  -6.6614   12.819  ?   ?    23.429   10.703 0.000000 10.70334 
1 1 1   14  -10   47 o   87.079   9.3500   93.118   18.373   93.118   18.373   0.0000   0.0000   87.079   9.3500  ?   ?  0.000000 9.350001 
1 1 1   14  -10   48 o   77.257   7.4536   72.003   13.037   46.349   16.568  113.711   21.126   59.106   12.612   95.649   9.7718 -36.54311 15.95488 
1 1 1   14  -10   49 o   52.912   10.931   36.434   12.820   36.434   12.820   0.0000   0.0000   52.912   10.931  ?   ?  0.000000 10.93118 
1 1 1   14  -10   50 o   78.186   9.2366   76.986   16.236   89.296   23.967   66.546   22.072   80.533   13.457   68.331   14.538 12.20117 19.80980 
1 1 1   14  -10   51 o   40.113   14.199   22.688   16.320   0.0000   0.0000   22.688   16.320  ?   ?    40.113   14.199 0.000000 14.19896 
1 1 1   14  -10   52 o   36.605   11.653   18.240   11.007   16.598   18.739   19.105   13.601   36.710   14.691   37.310   12.981 -0.6001892 19.60412 
1 1 1   14   -9    0 o  674.914   16.209  5233.09  250.781  5219.77  353.930  5246.52  355.390  672.893   22.978  674.611   23.014 -1.717896 32.52105 
1 1 1   14   -9    1 o   51.533   7.4945   31.092   8.5945   38.394   12.327   24.184   11.989   57.053   9.7761   45.058   11.553 11.99552 15.13456 
1 1 1   14   -9    2 o  532.268   13.246  3251.76  161.632  3072.20  227.596  3434.46  229.582  516.621   19.251  546.372   18.356 -29.75092 26.59943 
1 1 1   14   -9    3 o  729.497   24.554  6133.84  410.035  6133.84  410.035   0.0000   0.0000  729.497   24.554  ?   ?  0.000000 24.55374 
1 1 1   14   -9    4 o  187.820   7.2973  405.109   31.360  380.776   43.785  430.739   44.937  181.886   10.546  193.515   10.165 -11.62888 14.64754 
1 1 1   14   -9    5 o  849.152   19.807  8287.74  385.579  8031.11  544.561  8545.76  546.025  834.193   28.518  860.699   27.709 -26.50562 39.76298 
1 1 1   14   -9    6 o  568.212   19.823  3715.31  257.817   0.0000   0.0000  3715.31  257.817  ?   ?   568.212   19.823 0.000000 19.82294 
1 1 1   14   -9    7 o  1003.68   23.161 11589.52  532.898 11624.47  752.911 11554.43  754.353  1002.81   32.795  999.743   32.960 3.070679 46.49570 
1 1 1   14   -9    8 o  415.522   10.917  1982.04  103.900  2028.58  146.271  1934.65  147.612  420.080   15.214  410.185   15.727 9.895050 21.88172 
1 1 1   14   -9    9 o  607.042   14.715  4230.19  204.780  4388.22  288.850  4070.51  290.361  617.512   20.433  594.604   21.336 22.90784 29.54196 
1 1 1   14   -9   10 o  976.539   32.114 11021.61  717.948   0.0000   0.0000 11021.61  717.948  ?   ?   976.539   32.114 0.000000 32.11408 
1 1 1   14   -9   11 o  448.623   16.384  2314.42  168.217   0.0000   0.0000  2314.42  168.217  ?   ?   448.623   16.384 0.000000 16.38396 
1 1 1   14   -9   12 o  532.584   18.719  3263.59  228.193   0.0000   0.0000  3263.59  228.193  ?   ?   532.584   18.719 0.000000 18.71931 
1 1 1   14   -9   13 o  781.024   18.350  7009.88  328.552  7286.39  463.550  6730.74  465.743  794.937   25.470  763.778   26.641 31.15881 36.85695 
1 1 1   14   -9   14 o  596.717   14.467  4088.20  197.896  4324.53  278.750  3848.04  280.998  612.952   19.864  577.982   21.244 34.96985 29.08375 
1 1 1   14   -9   15 o  641.269   15.299  4722.90  224.909  4620.75  316.823  4826.68  319.332  633.273   21.856  647.292   21.550 -14.01965 30.69374 
1 1 1   14   -9   16 o  200.292   7.1638  460.632   32.840  484.448   45.543  434.835   47.399  205.267   9.7059  194.380   10.678 10.88777 14.42999 
1 1 1   14   -9   17 o  137.092   6.4469  215.987   20.204  210.495   27.803  222.133   29.411  135.160   9.0249  138.842   9.2938 -3.681381 12.95472 
1 1 1   14   -9   18 o  580.641   14.041  3872.66  186.900  3873.55  262.967  3871.76  265.688  579.763   19.815  579.596   20.026 0.1669312 28.17232 
1 1 1   14   -9   19 f  518.294   12.776  3085.19  151.798  3131.91  213.309  3037.26  216.066  521.408   17.872  513.384   18.389 8.024048 25.64271 
1 1 1   14   -9   20 o  767.191   18.056  6777.17  317.560  7050.67  447.597  6499.97  450.615  780.495   25.048  748.994   26.285 31.50073 36.30850 
1 1 1   14   -9   21 o  285.614   8.3494  936.897   54.610  940.625   76.044  932.928   78.472  285.916   11.626  284.701   12.051 1.214844 16.74470 
1 1 1   14   -9   22 o  378.451   14.030  1650.10  121.508  1650.10  121.508   0.0000   0.0000  378.451   14.030  ?   ?  0.000000 14.02966 
1 1 1   14   -9   23 o  285.566   11.621  939.066   75.915  939.066   75.915   0.0000   0.0000  285.566   11.621  ?   ?  0.000000 11.62069 
1 1 1   14   -9   24 o  116.757   6.1165  156.834   16.314  167.988   22.156  143.625   24.111  120.693   8.0539  111.404   9.5326 9.288963 12.47944 
1 1 1   14   -9   25 o   89.585   6.0737   92.512   12.400   94.449   16.836   90.217   18.332   90.312   8.2217   88.130   9.2092 2.182121 12.34532 
1 1 1   14   -9   26 o  386.916   14.254  1730.03  126.216  1730.03  126.216   0.0000   0.0000  386.916   14.254  ?   ?  0.000000 14.25412 
1 1 1   14   -9   27 o  368.801   9.8218  1565.90   82.965  1588.59  115.865  1542.02  118.853  370.710   13.657  365.098   14.228 5.612701 19.72166 
1 1 1   14   -9   29 o  341.234   13.410  1348.19  104.699   0.0000   0.0000  1348.19  104.699  ?   ?   341.234   13.410 0.000000 13.41026 
1 1 1   14   -9   30 o  212.219   7.1387  518.224   34.680  518.968   47.897  517.404   50.281  211.998   9.8826  211.594   10.398 0.4036560 14.34493 
1 1 1   14   -9   31 o  169.920   6.5871  332.324   25.610  336.019   35.045  328.090   37.518  170.559   8.9948  168.414   9.7594 2.145065 13.27220 
1 1 1   14   -9   32 o   98.097   6.0456  110.997   13.529   94.532   18.303  130.832   20.088   90.125   8.9780  106.263   8.3125 -16.13834 12.23534 
1 1 1   14   -9   33 o   22.086   7.8518   4.8218   4.9952   4.4600   6.5779   5.3148   7.6774   23.428   8.8913   25.395   9.6130 -1.967094 13.09446 
1 1 1   14   -9   34 o  195.403   6.9515  439.987   31.090  449.213   42.900  429.782   45.119  196.989   9.5281  192.519   10.260 4.469894 14.00210 
1 1 1   14   -9   35 o  111.155   6.0991  142.522   15.482  138.365   20.894  147.584   23.055  109.202   8.4109  112.706   8.9979 -3.504234 12.31691 
1 1 1   14   -9   36 o  196.066   9.6682  445.832   43.322  445.832   43.322   0.0000   0.0000  196.066   9.6682  ?   ?  0.000000 9.668170 
1 1 1   14   -9   37 o  136.922   9.0114  217.792   28.128  217.792   28.128   0.0000   0.0000  136.922   9.0114  ?   ?  0.000000 9.011445 
1 1 1   14   -9   38 o   69.768   7.0690   56.711   11.150   65.912   15.484   46.799   16.070   74.883   9.2137   62.398   11.663 12.48571 14.86353 
1 1 1   14   -9   39 o  194.514   7.0656  437.521   31.454  432.536   43.126  443.187   45.976  192.623   9.7985  194.805   10.332 -2.181747 14.23948 
1 1 1   14   -9   40 o   83.604   7.2475   81.468   13.753   83.746   17.700   77.996   21.849   84.329   9.3107   80.575   12.211 3.753593 15.35551 
1 1 1   14   -9   41 o  146.783   10.468  254.238   34.992   0.0000   0.0000  254.238   34.992  ?   ?   146.783   10.468 0.000000 10.46767 
1 1 1   14   -9   42 f   48.713   14.680   29.315   17.744   0.0000   0.0000   29.315   17.744  ?   ?    48.713   14.680 0.000000 14.68020 
1 1 1   14   -9   43 o  174.206   7.0685  354.296   28.170  327.731   37.888  387.133   42.124  166.029   10.001  180.346   10.231 -14.31688 14.30685 
1 1 1   14   -9   44 o   89.684   7.4719   94.910   15.222   85.411   20.696  106.106   22.468   83.633   11.066   93.533   10.669 -9.900223 15.37184 
1 1 1   14   -9   45 o   88.856   7.0665   93.227   14.276   79.136   18.371  114.708   22.681   80.554   10.175   97.084   10.351 -16.52962 14.51415 
1 1 1   14   -9   46 o   50.657   9.0431   31.590   10.116   29.478   12.548   35.510   17.099   48.024   11.541   51.858   14.041 -3.833839 18.17569 
1 1 1   14   -9   47 f   77.772   7.3744   72.440   12.991   68.060   16.544   79.482   20.978   74.069   9.9986   78.910   11.972 -4.841217 15.59822 
1 1 1   14   -9   48 o  116.253   9.4470  166.453   24.960  166.453   24.960   0.0000   0.0000  116.253   9.4470  ?   ?  0.000000 9.447008 
1 1 1   14   -9   49 o   44.939   11.426   26.612   11.795   26.612   11.795   0.0000   0.0000   44.939   11.426  ?   ?  0.000000 11.42580 
1 1 1   14   -9   50 o  107.082   11.567  149.809   27.945   0.0000   0.0000  149.809   27.945  ?   ?   107.082   11.567 0.000000 11.56722 
1 1 1   14   -9   51 o   33.675   12.210   14.265   12.145   2.1811   21.228   20.146   14.809   31.995   14.267   38.419   13.532 -6.424870 19.66416 
1 1 1   14   -9   52 o   28.751   12.257   4.8953   14.222   0.0000   0.0000   4.8953   14.222  ?   ?    28.751   12.257 0.000000 12.25703 
1 1 1   14   -8    0 o  941.771   21.891 10204.44  472.609 10319.60  667.722 10088.83  669.020  944.831   30.869  934.089   31.287 10.74261 43.95214 
1 1 1   14   -8    1 o  1262.87   28.906 18393.34  836.842 18205.71  1182.70 18581.46  1184.24  1251.78   41.271  1264.80   40.897 -13.01819 58.10211 
1 1 1   14   -8    2 o  644.047   22.036  4776.35  324.865  4776.35  324.865   0.0000   0.0000  644.047   22.036  ?   ?  0.000000 22.03566 
1 1 1   14   -8    3 o  428.653   11.283  2109.40  110.782  2159.80  155.848  2057.93  157.502  433.432   15.711  423.027   16.272 10.40527 22.61849 
1 1 1   14   -8    4 o  1084.28   24.991 13531.98  621.196 13932.43  877.623 13129.92  879.386  1097.49   34.927  1065.06   36.069 32.43140 50.20842 
1 1 1   14   -8    5 o  912.264   30.176  9606.54  630.212   0.0000   0.0000  9606.54  630.212  ?   ?   912.264   30.176 0.000000 30.17626 
1 1 1   14   -8    6 o  1316.38   30.107 19979.62  908.542 20919.07  1284.24 19038.30  1285.51  1342.71   41.773  1280.07   43.872 62.64478 60.57785 
1 1 1   14   -8    7 o  192.322   7.2635  424.714   31.966  402.907   44.810  447.311   45.615  187.126   10.488  197.222   10.123 -10.09657 14.57631 
1 1 1   14   -8    8 o  206.023   7.4125  487.320   34.952  489.402   49.031  485.169   49.838  206.299   10.401  205.388   10.621 0.9107208 14.86569 
1 1 1   14   -8    9 o  507.245   12.680  2952.29  147.450  2996.11  207.869  2907.91  209.190  510.428   17.792  502.814   18.178 7.614532 25.43609 
1 1 1   14   -8   10 o  558.054   13.681  3574.02  175.021  3552.08  246.768  3596.24  248.273  555.655   19.402  559.103   19.400 -3.448242 27.43716 
1 1 1   14   -8   11 o  378.297   14.511  1645.07  125.607   0.0000   0.0000  1645.07  125.607  ?   ?   378.297   14.511 0.000000 14.51072 
1 1 1   14   -8   12 o  1153.13   37.647 15405.99  993.856   0.0000   0.0000 15405.99  993.856  ?   ?   1153.13   37.647 0.000000 37.64696 
1 1 1   14   -8   13 o  178.758   10.054  367.689   41.037   0.0000   0.0000  367.689   41.037  ?   ?   178.758   10.054 0.000000 10.05450 
1 1 1   14   -8   14 o  639.222   21.796  4705.36  318.933   0.0000   0.0000  4705.36  318.933  ?   ?   639.222   21.796 0.000000 21.79640 
1 1 1   14   -8   15 o  621.907   14.918  4440.87  212.685  4413.08  299.618  4469.10  301.960  619.064   21.143  622.981   21.174 -3.917297 29.92293 
1 1 1   14   -8   16 o  724.896   17.039  6037.56  283.158  5839.12  399.171  6238.56  401.735  711.560   24.507  735.639   23.853 -24.07916 34.19936 
1 1 1   14   -8   17 o  221.394   7.4296  562.734   37.654  559.500   52.308  566.213   54.247  220.587   10.373  221.887   10.696 -1.300095 14.90003 
1 1 1   14   -8   18 o  491.179   12.221  2769.39  137.607  2758.30  193.313  2780.78  195.924  489.540   17.253  491.513   17.416 -1.973419 24.51441 
1 1 1   14   -8   19 o  734.416   17.246  6202.24  290.355  6090.51  409.197  6315.54  412.066  726.155   24.617  739.526   24.339 -13.37103 34.61773 
1 1 1   14   -8   20 o  448.800   11.405  2313.92  117.244  2357.75  164.486  2268.65  167.162  452.562   15.879  443.846   16.457 8.715607 22.86892 
1 1 1   14   -8   21 o  433.580   11.090  2160.00  110.136  2179.19  154.307  2140.07  157.246  435.006   15.498  431.020   15.942 3.985596 22.23356 
1 1 1   14   -8   22 o  357.953   9.6232  1472.03   78.895  1459.87  110.207  1484.81  112.995  356.073   13.526  359.079   13.752 -3.006104 19.28914 
1 1 1   14   -8   23 o  121.573   8.5456  170.494   23.665  170.494   23.665   0.0000   0.0000  121.573   8.5456  ?   ?  0.000000 8.545562 
1 1 1   14   -8   24 o  162.678   8.9833  304.835   33.371  304.835   33.371   0.0000   0.0000  162.678   8.9833  ?   ?  0.000000 8.983315 
1 1 1   14   -8   25 o  222.016   7.3275  566.427   37.243  603.702   51.565  525.777   53.848  228.984   9.8461  213.536   11.038 15.44754 14.79111 
1 1 1   14   -8   26 o  464.573   11.720  2486.16  124.717  2574.78  174.855  2394.38  177.938  471.734   16.193  454.641   17.103 17.09332 23.55264 
1 1 1   14   -8   27 o  618.594   21.107  4461.31  298.877  4461.31  298.877   0.0000   0.0000  618.594   21.107  ?   ?  0.000000 21.10688 
1 1 1   14   -8   28 o  337.286   9.2102  1309.45   71.148  1282.39   99.099  1338.24  102.209  333.087   13.003  340.246   13.128 -7.159576 18.47797 
1 1 1   14   -8   29 o  421.935   15.609  2065.97  150.723   0.0000   0.0000  2065.97  150.723  ?   ?   421.935   15.609 0.000000 15.60939 
1 1 1   14   -8   30 f  235.784   10.930  642.449   58.918   0.0000   0.0000  642.449   58.918  ?   ?   235.784   10.930 0.000000 10.92986 
1 1 1   14   -8   31 o  149.718   6.3693  258.003   21.811  253.396   29.788  263.327   32.023  148.090   8.8143  150.906   9.3019 -2.816574 12.81475 
1 1 1   14   -8   32 o  146.142   6.3484  245.914   21.218  244.969   28.971  247.009   31.162  145.570   8.7214  146.084   9.3542 -0.5144348 12.78921 
1 1 1   14   -8   33 f  366.283   9.8100  1549.83   82.299  1549.42  114.746  1550.26  118.102  364.878   13.743  364.812   14.149 0.6564331E-01 19.72412 
1 1 1   14   -8   34 o  301.885   8.6083  1051.75   59.513  1005.83   82.591  1101.34   85.832  294.183   12.274  307.887   12.185 -13.70340 17.29475 
1 1 1   14   -8   35 o  105.846   6.1813  129.285   14.933  127.256   20.017  131.832   22.426  104.709   8.4096  106.444   9.2832 -1.735771 12.52594 
1 1 1   14   -8   36 o  117.905   6.3704  160.435   17.155  170.016   23.796  150.067   24.754  121.049   8.6317  113.517   9.6021 7.532181 12.91149 
1 1 1   14   -8   37 o  106.996   6.4289  132.284   15.696  135.546   21.541  128.591   22.918  107.943   8.7809  104.959   9.6323 2.983772 13.03400 
1 1 1   14   -8   38 o   47.031   11.448   26.774   12.225   26.774   12.225   0.0000   0.0000   47.031   11.448  ?   ?  0.000000 11.44837 
1 1 1   14   -8   39 o  191.448   7.0651  423.677   30.955  449.708   42.723  394.911   44.912  196.589   9.5081  183.821   10.704 12.76791 14.31715 
1 1 1   14   -8   40 o  137.294   6.5769  218.146   20.640  209.722   28.302  227.715   30.166  133.976   9.2721  139.570   9.4843 -5.593979 13.26360 
1 1 1   14   -8   41 o  184.773   7.1349  396.118   30.165  384.250   40.703  410.579   44.930  180.993   9.8469  186.804   10.535 -5.810577 14.42016 
1 1 1   14   -8   42 o   45.526   14.412   24.966   16.857   0.0000   0.0000   24.966   16.857  ?   ?    45.526   14.412 0.000000 14.41221 
1 1 1   14   -8   43 o   82.092   11.868   82.174   21.688   0.0000   0.0000   82.174   21.688  ?   ?    82.092   11.868 0.000000 11.86848 
1 1 1   14   -8   44 o   81.959   7.1852   79.115   13.363   88.814   17.193   64.315   21.239   86.313   8.8129   71.456   13.459 14.85706 16.08785 
1 1 1   14   -8   45 o  123.300   6.8340  178.559   19.241  189.350   25.298  163.747   29.638  125.992   8.8142  115.664   11.322 10.32767 14.34880 
1 1 1   14   -8   46 o  120.499   6.8188  171.189   18.759  146.560   24.590  205.483   29.016  109.798   9.8746  130.190   9.7939 -20.39165 13.90780 
1 1 1   14   -8   47 o   29.510   9.9861   10.146   8.0336   13.239   9.6383   3.1084   14.540   33.100   10.933   29.340   12.447 3.760309 16.56678 
1 1 1   14   -8   48 o   33.307   11.250   13.490   10.195   13.490   10.195   0.0000   0.0000   33.307   11.250  ?   ?  0.000000 11.24969 
1 1 1   14   -8   49 o   39.482   11.548   20.390   11.112   20.390   11.112   0.0000   0.0000   39.482   11.548  ?   ?  0.000000 11.54845 
1 1 1   14   -8   50 o   72.138   14.236   72.366   22.706   72.366   22.706   0.0000   0.0000   72.138   14.236  ?   ?  0.000000 14.23578 
1 1 1   14   -8   51 o   46.137   12.007   29.252   12.820   33.101   19.794   26.471   16.826   46.922   15.673   42.938   14.452 3.984100 21.31947 
1 1 1   14   -8   52 o   42.279   12.234   24.975   12.531   22.252   19.226   26.987   16.523   39.958   15.192   42.958   14.319 -2.999107 20.87709 
1 1 1   14   -7    0 o  905.476   29.971  9468.82  621.274  9468.82  621.274   0.0000   0.0000  905.476   29.971  ?   ?  0.000000 29.97135 
1 1 1   14   -7    1 o  880.083   29.171  8939.80  587.717  8939.80  587.717   0.0000   0.0000  880.083   29.171  ?   ?  0.000000 29.17066 
1 1 1   14   -7    2 o  653.500   22.313  4916.97  333.780  4916.97  333.780   0.0000   0.0000  653.500   22.313  ?   ?  0.000000 22.31274 
1 1 1   14   -7    3 o  700.716   16.676  5638.11  267.877  5249.78  377.953  6030.09  379.724  675.018   24.465  723.729   22.916 -48.71069 33.52126 
1 1 1   14   -7    4 o  285.094   12.480  934.333   81.370   0.0000   0.0000  934.333   81.370  ?   ?   285.094   12.480 0.000000 12.48047 
1 1 1   14   -7    5 f  809.047   18.979  7519.58  352.004  7405.53  496.997  7634.38  498.625  801.504   27.088  813.862   26.762 -12.35864 38.07807 
1 1 1   14   -7    6 o  427.168   11.195  2094.60  109.533  2130.41  154.314  2058.24  155.499  430.509   15.662  423.112   16.061 7.396606 22.43313 
1 1 1   14   -7    7 o  398.627   10.616  1823.95   96.931  1776.28  136.583  1872.32  137.584  393.088   15.185  403.612   14.895 -10.52347 21.27122 
1 1 1   14   -7    8 o  563.785   13.826  3647.63  178.699  3633.44  252.170  3661.94  253.270  562.013   19.603  564.215   19.611 -2.201843 27.72826 
1 1 1   14   -7    9 o  381.531   10.277  1670.82   89.807  1654.96  126.515  1686.93  127.503  379.449   14.571  383.104   14.544 -3.655243 20.58786 
1 1 1   14   -7   10 o  880.114   20.479  8902.09  413.186  9073.11  583.644  8730.26  585.025  886.938   28.743  869.880   29.379 17.05768 41.10093 
1 1 1   14   -7   11 o  856.992   19.965  8439.74  392.227  8490.17  553.923  8389.04  555.467  858.007   28.200  852.830   28.451 5.177246 40.05909 
1 1 1   14   -7   12 o  669.560   16.018  5147.27  245.870  5485.55  346.969  4806.08  348.460  690.359   21.952  645.933   23.572 44.42566 32.21050 
1 1 1   14   -7   13 o  600.519   20.680  4150.31  284.268   0.0000   0.0000  4150.31  284.268  ?   ?   600.519   20.680 0.000000 20.68002 
1 1 1   14   -7   14 o  469.804   16.936  2538.23  182.104   0.0000   0.0000  2538.23  182.104  ?   ?   469.804   16.936 0.000000 16.93613 
1 1 1   14   -7   15 o  707.872   23.843  5773.77  386.356   0.0000   0.0000  5773.77  386.356  ?   ?   707.872   23.843 0.000000 23.84266 
1 1 1   14   -7   16 o  495.482   12.309  2817.27  139.819  2702.63  196.552  2934.72  198.938  484.672   17.720  505.133   17.205 -20.46069 24.69811 
1 1 1   14   -7   17 o  541.985   13.255  3371.87  164.696  3315.54  231.667  3429.43  234.184  536.714   18.858  545.880   18.742 -9.165100 26.58702 
1 1 1   14   -7   18 o  517.930   12.741  3079.24  151.279  2965.49  212.624  3195.84  215.282  507.556   18.304  526.979   17.846 -19.42264 25.56389 
1 1 1   14   -7   19 o  289.558   8.4534  962.538   56.053  942.095   78.188  984.154   80.401  286.240   11.942  292.565   12.013 -6.325165 16.93879 
1 1 1   14   -7   20 o  597.480   14.437  4101.27  197.748  4246.70  278.264  3952.88  281.074  607.009   20.024  585.452   20.977 21.55750 28.99976 
1 1 1   14   -7   21 o  238.769   7.6234  654.618   41.674  659.324   57.878  649.550   60.056  239.433   10.571  237.611   11.056 1.822571 15.29588 
1 1 1   14   -7   22 o  243.866   7.6690  682.943   42.820  666.889   59.250  700.498   61.955  240.759   10.762  246.744   10.980 -5.985519 15.37521 
1 1 1   14   -7   23 o  234.890   7.5355  633.707   40.524  639.916   55.993  626.877   58.723  235.823   10.383  233.347   11.009 2.476196 15.13251 
1 1 1   14   -7   24 o  545.970   18.820  3446.68  235.205  3446.68  235.205   0.0000   0.0000  545.970   18.820  ?   ?  0.000000 18.82037 
1 1 1   14   -7   25 o  531.804   18.413  3273.25  224.134  3273.25  224.134   0.0000   0.0000  531.804   18.413  ?   ?  0.000000 18.41253 
1 1 1   14   -7   26 o   97.912   8.3149  110.897   18.487  110.897   18.487   0.0000   0.0000   97.912   8.3149  ?   ?  0.000000 8.314923 
1 1 1   14   -7   27 o  260.852   7.8991  782.291   47.182  770.545   65.337  795.091   68.205  258.510   11.051  262.560   11.358 -4.049286 15.84704 
1 1 1   14   -7   28 o  321.239   8.9595  1187.43   65.916  1212.48   91.693  1160.64   94.823  324.049   12.366  316.898   13.081 7.151154 18.00053 
1 1 1   14   -7   29 o  265.444   11.587  813.883   70.339   0.0000   0.0000  813.883   70.339  ?   ?   265.444   11.587 0.000000 11.58710 
1 1 1   14   -7   30 o  474.303   11.910  2598.03  129.398  2618.23  181.255  2577.03  184.789  474.439   16.691  470.492   17.161 3.947021 23.93970 
1 1 1   14   -7   31 o  149.138   9.3608  257.177   31.842   0.0000   0.0000  257.177   31.842  ?   ?   149.138   9.3608 0.000000 9.360760 
1 1 1   14   -7   32 o  213.873   10.529  529.231   51.467   0.0000   0.0000  529.231   51.467  ?   ?   213.873   10.529 0.000000 10.52949 
1 1 1   14   -7   33 o  212.583   7.1744  520.488   34.913  491.962   47.868  552.912   51.033  206.167   10.159  218.584   10.213 -12.41615 14.40522 
1 1 1   14   -7   34 o  317.214   8.8966  1161.50   64.632  1125.77   89.680  1200.12   93.231  311.201   12.597  321.299   12.683 -10.09796 17.87516 
1 1 1   14   -7   35 o  349.408   9.5605  1411.49   76.507  1447.44  106.542  1373.22  109.934  352.466   13.209  342.950   14.013 9.516327 19.25698 
1 1 1   14   -7   36 o  288.335   8.4331  960.125   55.683  921.682   77.122  1001.99   80.479  281.426   11.981  293.448   11.989 -12.02176 16.94942 
1 1 1   14   -7   37 o  122.878   6.4523  174.303   18.112  179.955   24.712  167.743   26.622  124.503   8.7133  119.985   9.7629 4.517738 13.08578 
1 1 1   14   -7   38 o   39.524   9.1780   18.804   8.1561   22.733   11.390   14.668   11.684   43.407   11.328   36.325   12.040 7.082829 16.53118 
1 1 1   14   -7   39 o  138.997   9.0235  224.796   28.597  224.796   28.597   0.0000   0.0000  138.997   9.0235  ?   ?  0.000000 9.023511 
1 1 1   14   -7   41 o  188.379   7.0844  411.409   30.539  424.672   41.899  396.377   44.607  190.492   9.6257  183.600   10.644 6.892899 14.35078 
1 1 1   14   -7   42 o  204.132   7.3772  484.761   34.466  473.620   46.666  498.133   51.123  200.437   10.189  205.159   10.909 -4.721588 14.92750 
1 1 1   14   -7   43 o  118.096   10.649  166.675   28.520   0.0000   0.0000  166.675   28.520  ?   ?   118.096   10.649 0.000000 10.64861 
1 1 1   14   -7   44 o   65.142   13.171   53.359   18.992   0.0000   0.0000   53.359   18.992  ?   ?    65.142   13.171 0.000000 13.17096 
1 1 1   14   -7   45 o   62.777   7.9222   47.109   11.148   46.718   14.037   47.776   18.344   61.680   10.289   61.099   13.461 0.5811691 16.94303 
1 1 1   14   -7   46 o   57.211   8.2471   39.564   10.504   41.619   13.085   35.837   17.616   57.957   10.222   52.237   14.297 5.719620 17.57554 
1 1 1   14   -7   47 o   98.160   9.0861  116.990   20.214  116.990   20.214   0.0000   0.0000   98.160   9.0861  ?   ?  0.000000 9.086052 
1 1 1   14   -7   48 o   48.119   9.1949   28.955   9.7732   14.084   12.072   57.236   16.648   34.496   12.212   66.973   11.241 -32.47726 16.59812 
1 1 1   14   -7   49 o   94.728   11.758  115.446   24.985   0.0000   0.0000  115.446   24.985  ?   ?    94.728   11.758 0.000000 11.75775 
1 1 1   14   -7   50 o   29.975   13.656  -5.0016   20.681  -5.0016   20.681   0.0000   0.0000   29.975   13.656  ?   ?  0.000000 13.65602 
1 1 1   14   -7   51 o   28.794   12.850  -0.4238   17.256  -0.4238   17.256   0.0000   0.0000   28.794   12.850  ?   ?  0.000000 12.85028 
1 1 1   14   -7   52 o   48.666   11.916   32.695   13.185   33.971   19.952   31.707   17.569   47.032   15.737   46.113   14.727 0.9185486 21.55279 
1 1 1   14   -6    0 o  824.300   27.498  7837.05  518.885  7837.05  518.885   0.0000   0.0000  824.300   27.498  ?   ?  0.000000 27.49757 
1 1 1   14   -6    1 o  302.604   12.762  1052.57   88.329  1052.57   88.329   0.0000   0.0000  302.604   12.762  ?   ?  0.000000 12.76158 
1 1 1   14   -6    2 o  166.064   10.016  317.448   37.953  317.448   37.953   0.0000   0.0000  166.064   10.016  ?   ?  0.000000 10.01609 
1 1 1   14   -6    4 o  576.299   20.036  3820.76  264.294  3820.76  264.294   0.0000   0.0000  576.299   20.036  ?   ?  0.000000 20.03559 
1 1 1   14   -6    5 o  1031.57   23.819 12239.32  563.285 12458.43  795.759 12019.26  797.456  1038.50   33.469  1019.85   34.157 18.65198 47.82150 
1 1 1   14   -6    6 o  824.663   19.323  7812.67  365.292  7838.89  515.859  7786.29  517.346  824.675   27.324  821.871   27.497 2.803955 38.76492 
1 1 1   14   -6    7 o  439.858   11.415  2220.88  115.009  2156.86  162.079  2285.81  163.221  433.131   16.353  445.937   15.992 -12.80634 22.87268 
1 1 1   14   -6    8 o  582.214   14.200  3890.11  189.527  3810.36  267.475  3970.53  268.591  575.494   20.306  587.515   19.971 -12.02118 28.48128 
1 1 1   14   -6    9 o  287.806   8.6539  950.732   57.032  962.060   80.219  939.156   81.097  289.330   12.121  285.841   12.406 3.489166 17.34433 
1 1 1   14   -6   10 o  274.426   8.3966  864.393   52.761  816.852   74.159  913.125   75.081  266.557   12.168  281.891   11.644 -15.33420 16.84151 
1 1 1   14   -6   11 f  480.643   12.151  2652.10  133.782  2617.93  188.555  2686.74  189.844  477.156   17.266  483.404   17.158 -6.247253 24.34194 
1 1 1   14   -6   12 o  793.434   18.608  7231.68  338.462  7335.54  477.900  7127.15  479.418  797.839   26.164  786.336   26.634 11.50250 37.33548 
1 1 1   14   -6   13 o  493.971   12.403  2801.41  140.336  2840.08  197.714  2762.14  199.226  496.986   17.380  490.076   17.762 6.910706 24.85128 
1 1 1   14   -6   14 o  1377.98   44.823 22078.42  1414.06   0.0000   0.0000 22078.42  1414.06  ?   ?   1377.98   44.823 0.000000 44.82326 
1 1 1   14   -6   15 o  496.483   17.676  2835.07  200.861   0.0000   0.0000  2835.07  200.861  ?   ?   496.483   17.676 0.000000 17.67605 
1 1 1   14   -6   16 o  404.682   15.132  1882.89  140.134   0.0000   0.0000  1882.89  140.134  ?   ?   404.682   15.132 0.000000 15.13200 
1 1 1   14   -6   17 o  658.971   15.684  4986.84  236.924  4928.34  333.839  5046.20  336.296  654.086   22.297  661.885   22.195 -7.798462 31.46039 
1 1 1   14   -6   18 f  1483.23   33.735 25455.58  1147.06 25017.39  1620.84 25895.25  1623.56  1462.39   48.414  1488.33   47.646 -25.93311 67.92742 
1 1 1   14   -6   19 o  328.887   9.1753  1241.75   69.110  1251.17   96.555  1231.86   98.962  329.893   12.792  327.301   13.217 2.592560 18.39301 
1 1 1   14   -6   20 o  270.209   8.1517  838.219   50.437  844.281   70.173  831.740   72.543  270.986   11.321  268.927   11.796 2.058899 16.34929 
1 1 1   14   -6   21 o  594.458   14.329  4060.22  195.275  4059.75  274.676  4060.70  277.670  593.383   20.222  593.414   20.442 -0.3155518E-01 28.75402 
1 1 1   14   -6   22 o  804.190   18.776  7448.46  346.151  7419.45  487.925  7477.86  491.153  800.260   26.634  803.384   26.705 -3.124023 37.71633 
1 1 1   14   -6   23 o  703.019   16.586  5690.57  267.309  5596.36  376.325  5786.51  379.762  695.176   23.648  706.956   23.465 -11.77997 33.31452 
1 1 1   14   -6   24 o  502.225   12.403  2899.89  142.795  2835.34  200.247  2966.66  203.682  495.528   17.656  506.909   17.554 -11.38089 24.89746 
1 1 1   14   -6   25 o  367.879   13.743  1560.25  115.699  1560.25  115.699   0.0000   0.0000  367.879   13.743  ?   ?  0.000000 13.74326 
1 1 1   14   -6   26 o  319.201   12.442  1174.61   90.867  1174.61   90.867   0.0000   0.0000  319.201   12.442  ?   ?  0.000000 12.44158 
1 1 1   14   -6   27 o  336.870   12.899  1309.57   99.430  1309.57   99.430   0.0000   0.0000  336.870   12.899  ?   ?  0.000000 12.89911 
1 1 1   14   -6   28 o  533.770   18.826  3312.26  230.005   0.0000   0.0000  3312.26  230.005  ?   ?   533.770   18.826 0.000000 18.82625 
1 1 1   14   -6   29 o  337.691   9.2295  1312.74   71.382  1287.87   99.283  1339.35  102.702  333.769   13.001  340.342   13.188 -6.573395 18.51878 
1 1 1   14   -6   30 o  180.257   6.6996  373.735   27.637  360.671   37.883  388.598   40.407  176.776   9.3818  183.476   9.6405 -6.700638 13.45205 
1 1 1   14   -6   31 o  214.934   7.2068  531.562   35.460  535.693   48.729  526.913   51.697  215.403   9.8947  213.514   10.595 1.889359 14.49679 
1 1 1   14   -6   32 o  261.162   11.551  789.660   68.984   0.0000   0.0000  789.660   68.984  ?   ?   261.162   11.551 0.000000 11.55092 
1 1 1   14   -6   33 o  149.711   9.5986  259.583   32.769   0.0000   0.0000  259.583   32.769  ?   ?   149.711   9.5986 0.000000 9.598601 
1 1 1   14   -6   34 o  290.424   8.4594  972.941   56.261  980.696   77.827  964.452   81.426  290.746   11.700  288.125   12.356 2.620667 17.01714 
1 1 1   14   -6   35 o  281.307   8.3650  913.223   53.885  957.804   74.608  864.612   77.907  287.287   11.351  272.571   12.501 14.71646 16.88567 
1 1 1   14   -6   36 o  249.118   7.8862  716.113   44.981  782.906   62.125  642.516   65.212  259.844   10.450  234.870   12.153 24.97453 16.02831 
1 1 1   14   -6   37 o  116.264   6.4064  156.056   17.009  153.700   23.170  158.810   25.048  115.005   8.8566  116.807   9.4344 -1.801552 12.94012 
1 1 1   14   -6   38 o   76.345   6.7983   67.691   11.774   75.332   16.202   59.140   17.139   80.209   8.9644   70.541   10.953 9.667854 14.15415 
1 1 1   14   -6   39 o  371.231   10.014  1601.41   85.144  1585.60  118.435  1618.33  122.491  366.949   14.105  370.479   14.450 -3.529419 20.19331 
1 1 1   14   -6   40 o   25.915   10.591   2.9532   9.9718   2.9532   9.9718   0.0000   0.0000   25.915   10.591  ?   ?  0.000000 10.59071 
1 1 1   14   -6   41 o   81.403   9.4462   78.225   17.301   78.225   17.301   0.0000   0.0000   81.403   9.4462  ?   ?  0.000000 9.446227 
1 1 1   14   -6   42 o  111.935   6.5957  145.592   16.850  161.476   23.001  127.195   24.754  117.358   8.6092  103.471   10.585 13.88731 13.64385 
1 1 1   14   -6   43 o   53.144   8.8491   33.951   10.402   31.782   12.833   38.107   17.760   50.760   11.317   55.030   14.036 -4.270809 18.03001 
1 1 1   14   -6   44 o   27.699   11.928  -0.0007   13.720   0.0000   0.0000  -0.0007   13.720  ?   ?    27.699   11.928 0.000000 11.92803 
1 1 1   14   -6   45 f   46.210   14.066   27.022   16.234   0.0000   0.0000   27.022   16.234  ?   ?    46.210   14.066 0.000000 14.06635 
1 1 1   14   -6   46 o   55.813   8.3264   37.682   10.328   46.975   12.876   20.915   17.296   62.053   9.3407   41.766   14.631 20.28751 17.35866 
1 1 1   14   -6   47 o   63.314   8.0760   48.443   11.455   55.010   14.632   38.042   18.413   66.739   9.8599   53.265   14.632 13.47375 17.64438 
1 1 1   14   -6   48 o   51.261   14.075   35.573   17.043   0.0000   0.0000   35.573   17.043  ?   ?    51.261   14.075 0.000000 14.07548 
1 1 1   14   -6   49 o   39.734   9.7510   20.170   8.8147   22.992   10.715   14.264   15.502   42.037   10.996   35.811   13.636 6.226303 17.51682 
1 1 1   14   -6   50 o   59.099   11.185   45.514   14.599   67.724   22.788   30.054   19.013   69.578   14.745   46.156   15.360 23.42190 21.29210 
1 1 1   14   -6   51 o   41.943   15.990   24.195   21.333   24.195   21.333   0.0000   0.0000   41.943   15.990  ?   ?  0.000000 15.98961 
1 1 1   14   -6   52 o   73.234   13.845   76.245   22.393   76.245   22.393   0.0000   0.0000   73.234   13.845  ?   ?  0.000000 13.84543 
1 1 1   14   -5    0 o  696.085   23.662  5580.52  377.035  5580.52  377.035   0.0000   0.0000  696.085   23.662  ?   ?  0.000000 23.66202 
1 1 1   14   -5    1 o  695.276   23.607  5566.76  375.722  5566.76  375.722   0.0000   0.0000  695.276   23.607  ?   ?  0.000000 23.60695 
1 1 1   14   -5    3 o  700.187   23.696  5645.01  379.800  5645.01  379.800   0.0000   0.0000  700.187   23.696  ?   ?  0.000000 23.69560 
1 1 1   14   -5    4 o  1172.93   38.263 15924.82  1027.47 15924.82  1027.47   0.0000   0.0000  1172.93   38.263  ?   ?  0.000000 38.26317 
1 1 1   14   -5    5 o  493.775   17.679  2803.49  199.796  2803.49  199.796   0.0000   0.0000  493.775   17.679  ?   ?  0.000000 17.67904 
1 1 1   14   -5    6 o  353.132   13.901  1433.25  112.312  1433.25  112.312   0.0000   0.0000  353.132   13.901  ?   ?  0.000000 13.90075 
1 1 1   14   -5    7 o  296.293   8.8550  1007.64   60.079  965.228   84.393  1051.22   85.548  289.767   12.736  302.448   12.364 -12.68069 17.75037 
1 1 1   14   -5    8 o  368.927   10.093  1562.23   85.281  1535.78  120.085  1589.14  121.133  365.530   14.359  371.845   14.237 -6.314972 20.22002 
1 1 1   14   -5    9 o  428.076   11.168  2103.47  109.501  2058.45  154.415  2149.01  155.303  423.147   15.947  432.388   15.694 -9.240967 22.37405 
1 1 1   14   -5   10 o  736.509   17.409  6229.20  293.941  6255.69  415.138  6202.56  416.255  736.987   24.606  733.822   24.780 3.164307 34.92114 
1 1 1   14   -5   11 o  282.428   8.5437  915.540   55.252  942.898   77.749  887.627   78.535  286.443   11.866  277.875   12.359 8.568542 17.13347 
1 1 1   14   -5   12 o  464.766   11.845  2479.68  126.100  2496.58  177.714  2462.54  178.959  466.004   16.662  462.793   16.897 3.211456 23.73015 
1 1 1   14   -5   13 o  277.538   8.4454  884.117   53.670  944.716   75.378  821.805   76.436  286.740   11.490  267.339   12.507 19.40045 16.98369 
1 1 1   14   -5   14 o  133.769   6.5048  205.648   19.888  190.224   27.683  222.099   28.590  128.439   9.4686  138.871   9.0294 -10.43138 13.08377 
1 1 1   14   -5   15 o  961.373   22.155 10628.59  488.283 10318.74  689.528 10940.27  691.548  945.079   31.872  973.353   31.032 -28.27386 44.48358 
1 1 1   14   -5   16 o  995.379   32.675 11453.28  744.582   0.0000   0.0000 11453.28  744.582  ?   ?   995.379   32.675 0.000000 32.67489 
1 1 1   14   -5   17 o  1231.56   40.156 17610.44  1132.22   0.0000   0.0000 17610.44  1132.22  ?   ?   1231.56   40.156 0.000000 40.15647 
1 1 1   14   -5   18 o  968.986   31.865 10859.80  706.863   0.0000   0.0000 10859.80  706.863  ?   ?   968.986   31.865 0.000000 31.86467 
1 1 1   14   -5   19 o  1091.48   25.105 13729.19  628.155 14097.80  886.982 13358.31  889.716  1102.65   35.135  1072.92   36.225 29.72668 50.46473 
1 1 1   14   -5   20 o  618.550   14.811  4394.72  210.020  4286.41  295.586  4505.14  298.459  609.851   21.175  625.286   20.850 -15.43555 29.71726 
1 1 1   14   -5   21 o  386.824   10.199  1718.24   90.360  1687.60  126.411  1750.25  129.211  383.009   14.423  390.058   14.475 -7.049072 20.43411 
1 1 1   14   -5   22 o  490.538   12.215  2763.26  137.357  2773.75  192.746  2752.44  195.795  490.727   17.160  488.788   17.502 1.938416 24.51076 
1 1 1   14   -5   23 f  619.575   14.828  4414.50  210.615  4338.03  296.195  4492.72  299.544  612.799   21.116  623.672   20.981 -10.87329 29.76709 
1 1 1   14   -5   24 o  521.823   12.774  3130.41  152.804  2991.26  214.363  3274.15  217.874  508.960   18.403  532.624   17.869 -23.66379 25.65077 
1 1 1   14   -5   25 o  274.419   8.1826  865.203   51.419  888.653   71.316  839.815   74.204  277.833   11.220  269.990   12.019 7.843353 16.44228 
1 1 1   14   -5   26 o  327.268   9.0506  1231.20   67.836  1190.40   94.304  1274.95   97.653  321.326   12.828  332.558   12.833 -11.23297 18.14524 
1 1 1   14   -5   28 o  139.325   8.5538  223.906   27.189  223.906   27.189   0.0000   0.0000  139.325   8.5538  ?   ?  0.000000 8.553805 
1 1 1   14   -5   29 o  514.000   12.685  3047.97  149.464  3032.01  209.456  3064.53  213.346  510.711   17.918  513.349   18.158 -2.638245 25.50988 
1 1 1   14   -5   30 o  230.301   7.4281  610.096   39.166  602.712   53.882  618.368   57.030  228.528   10.312  231.410   10.780 -2.882584 14.91759 
1 1 1   14   -5   31 o  343.980   9.3969  1363.34   74.030  1396.29  102.938  1328.05  106.544  347.304   12.952  338.484   13.759 8.819427 18.89616 
1 1 1   14   -5   32 o   59.030   6.1851   40.466   8.2457   43.440   11.196   36.941   12.189   60.895   8.2307   55.792   9.8926 5.102772 12.86884 
1 1 1   14   -5   33 o  203.915   10.419  481.289   48.544   0.0000   0.0000  481.289   48.544  ?   ?   203.915   10.419 0.000000 10.41902 
1 1 1   14   -5   34 o  201.025   10.421  468.202   47.862   0.0000   0.0000  468.202   47.862  ?   ?   201.025   10.421 0.000000 10.42144 
1 1 1   14   -5   35 o  321.169   12.604  1199.69   92.621  1199.69   92.621   0.0000   0.0000  321.169   12.604  ?   ?  0.000000 12.60432 
1 1 1   14   -5   36 o  115.591   6.3879  154.178   16.861  159.827   22.969  147.576   24.830  117.385   8.5951  112.581   9.7158 4.803322 12.97200 
1 1 1   14   -5   37 o  206.206   7.2344  490.530   34.145  508.714   46.817  469.866   49.908  209.448   9.7775  200.997   10.872 8.451202 14.62169 
1 1 1   14   -5   38 o   60.825   7.1967   43.240   9.8409   35.816   13.412   51.899   14.484   54.563   11.101   66.232   9.8377 -11.66946 14.83272 
1 1 1   14   -5   39 o  208.144   7.3036  500.554   34.796  518.588   47.653  479.957   50.927  211.180   9.8705  202.793   10.996 8.386581 14.77605 
1 1 1   14   -5   40 o  101.114   6.5381  118.433   15.074  125.144   20.436  110.425   22.324  103.545   8.6892   96.879   10.205 6.666534 13.40328 
1 1 1   14   -5   41 o   49.036   11.377   29.305   12.541   29.305   12.541   0.0000   0.0000   49.036   11.377  ?   ?  0.000000 11.37709 
1 1 1   14   -5   42 o  110.842   8.9184  144.267   22.470  144.267   22.470   0.0000   0.0000  110.842   8.9184  ?   ?  0.000000 8.918354 
1 1 1   14   -5   43 o  147.444   10.071  257.571   33.838   0.0000   0.0000  257.571   33.838  ?   ?   147.444   10.071 0.000000 10.07149 
1 1 1   14   -5   44 o  149.483   6.8561  260.848   23.432  240.709   31.044  287.512   35.721  142.366   9.5677  155.350   10.085 -12.98404 13.90133 
1 1 1   14   -5   45 o   78.235   7.2062   72.248   12.779   70.181   16.231   75.619   20.727   76.304   9.4831   78.185   11.942 -1.880783 15.24954 
1 1 1   14   -5   47 o   70.840   7.4645   60.011   11.940   53.700   14.994   70.949   19.741   65.775   10.280   74.896   11.895 -9.121811 15.72139 
1 1 1   14   -5   48 o   89.659   7.1261   95.939   14.526   86.845   18.865  109.185   22.767   83.682   10.034   93.376   10.837 -9.693085 14.76884 
1 1 1   14   -5   49 o   50.811   14.161   35.444   17.109   0.0000   0.0000   35.444   17.109  ?   ?    50.811   14.161 0.000000 14.16109 
1 1 1   14   -5   50 o   38.668   12.208   19.643   12.102   29.891   18.811   12.408   15.807   46.162   15.275   34.580   13.603 11.58203 20.45416 
1 1 1   14   -5   51 o   74.021   8.7824   68.480   14.613   44.758   21.223   89.863   20.150   54.528   15.963   83.234   10.816 -28.70663 19.28159 
1 1 1   14   -5   52 o   36.746   13.275   17.933   14.340   17.933   14.340   0.0000   0.0000   36.746   13.275  ?   ?  0.000000 13.27473 
1 1 1   14   -4    0 o  137.271   9.9024  217.244   30.952  217.244   30.952   0.0000   0.0000  137.271   9.9024  ?   ?  0.000000 9.902369 
1 1 1   14   -4    2 f  1260.88   41.098 18428.90  1186.35 18428.90  1186.35   0.0000   0.0000  1260.88   41.098  ?   ?  0.000000 41.09800 
1 1 1   14   -4    3 o  828.565   27.592  7914.10  523.365  7914.10  523.365   0.0000   0.0000  828.565   27.592  ?   ?  0.000000 27.59216 
1 1 1   14   -4    4 o  681.945   23.150  5353.99  361.383  5353.99  361.383   0.0000   0.0000  681.945   23.150  ?   ?  0.000000 23.14989 
1 1 1   14   -4    5 o  338.758   13.566  1318.97  105.137  1318.97  105.137   0.0000   0.0000  338.758   13.566  ?   ?  0.000000 13.56586 
1 1 1   14   -4    6 o  755.550   25.330  6576.88  438.107  6576.88  438.107   0.0000   0.0000  755.550   25.330  ?   ?  0.000000 25.32981 
1 1 1   14   -4    7 o  411.229   15.404  1943.99  144.963  1943.99  144.963   0.0000   0.0000  411.229   15.404  ?   ?  0.000000 15.40431 
1 1 1   14   -4    8 o  944.413   31.095 10297.09  672.292 10297.09  672.292   0.0000   0.0000  944.413   31.095  ?   ?  0.000000 31.09490 
1 1 1   14   -4    9 o  460.633   11.811  2435.84  124.616  2368.52  175.693  2504.00  176.780  453.848   16.916  466.696   16.550 -12.84778 23.66543 
1 1 1   14   -4   10 o  379.431   10.255  1652.49   89.122  1638.99  125.605  1666.18  126.474  377.610   14.537  380.736   14.517 -3.126282 20.54425 
1 1 1   14   -4   11 o  252.979   8.0937  734.616   46.879  770.274   65.932  698.159   66.667  258.893   11.135  246.407   11.837 12.48531 16.25104 
1 1 1   14   -4   12 o  1195.45   27.361 16457.09  749.816 16652.67  1059.80 16261.08  1061.00  1199.17   38.602  1184.81   39.117 14.35986 54.95678 
1 1 1   14   -4   13 o  328.669   9.3048  1239.85   70.037  1232.40   98.453  1247.49   99.654  327.460   13.142  329.456   13.221 -1.996216 18.64169 
1 1 1   14   -4   14 f  732.959   24.537  6188.19  411.708  6188.19  411.708   0.0000   0.0000  732.959   24.537  ?   ?  0.000000 24.53712 
1 1 1   14   -4   15 o  424.032   11.039  2063.98  107.217  2118.79  150.901  2008.09  152.365  429.339   15.357  417.912   15.933 11.42673 22.12880 
1 1 1   14   -4   16 o  1193.90   27.262 16420.49  746.148 16084.34  1054.16 16758.00  1056.28  1177.87   39.094  1202.56   38.364 -24.68896 54.77355 
1 1 1   14   -4   17 o  546.959   19.122  3442.19  239.400   0.0000   0.0000  3442.19  239.400  ?   ?   546.959   19.122 0.000000 19.12222 
1 1 1   14   -4   18 o  604.482   20.779  4206.91  287.516   0.0000   0.0000  4206.91  287.516  ?   ?   604.482   20.779 0.000000 20.77904 
1 1 1   14   -4   19 o  418.673   15.516  2015.89  148.666   0.0000   0.0000  2015.89  148.666  ?   ?   418.673   15.516 0.000000 15.51632 
1 1 1   14   -4   20 o  771.274   18.043  6838.54  319.011  6703.96  449.699  6974.88  452.615  762.056   25.779  777.391   25.432 -15.33521 36.21209 
1 1 1   14   -4   21 o  966.841   22.341 10769.26  495.163 10881.74  698.664 10655.76  701.881  968.960   31.495  958.671   31.982 10.28912 44.88615 
1 1 1   14   -4   22 o  633.465   15.105  4611.83  219.347  4470.72  308.538  4756.02  311.895  622.454   21.655  642.115   21.217 -19.66095 30.31718 
1 1 1   14   -4   23 o  326.976   9.0722  1227.80   67.937  1166.81   94.623  1292.70   97.602  318.419   12.990  335.211   12.724 -16.79105 18.18368 
1 1 1   14   -4   24 o  214.446   10.044  529.164   49.239  529.164   49.239   0.0000   0.0000  214.446   10.044  ?   ?  0.000000 10.04394 
1 1 1   14   -4   25 o   73.491   6.2687   62.406   10.460   59.679   14.052   65.796   15.666   71.571   8.7457   75.129   9.2942 -3.558136 12.76206 
1 1 1   14   -4   26 o  302.906   12.532  1057.53   86.835   0.0000   0.0000  1057.53   86.835  ?   ?   302.906   12.532 0.000000 12.53218 
1 1 1   14   -4   27 o  273.452   11.309  861.737   70.739  861.737   70.739   0.0000   0.0000  273.452   11.309  ?   ?  0.000000 11.30876 
1 1 1   14   -4   28 o  116.129   8.2610  155.714   21.849  155.714   21.849   0.0000   0.0000  116.129   8.2610  ?   ?  0.000000 8.261046 
1 1 1   14   -4   29 o   63.036   8.4848   46.490   11.950   46.490   11.950   0.0000   0.0000   63.036   8.4848  ?   ?  0.000000 8.484789 
1 1 1   14   -4   30 o  160.865   6.5397  297.666   24.066  316.546   32.801  275.652   35.419  165.682   8.6662  154.408   10.061 11.27452 13.27883 
1 1 1   14   -4   31 o  156.119   6.4684  280.431   23.100  287.421   31.386  272.169   34.121  157.817   8.7091  153.426   9.7517 4.391708 13.07454 
1 1 1   14   -4   32 o   83.358   6.0322   80.227   11.449   74.829   15.338   87.021   17.206   80.193   8.4708   86.501   8.7993 -6.307556 12.21404 
1 1 1   14   -4   33 o  374.470   10.029  1619.00   86.015  1682.32  119.732  1551.47  123.649  380.529   13.748  365.018   14.807 15.51059 20.20559 
1 1 1   14   -4   34 o  112.093   9.0934  145.833   23.167   0.0000   0.0000  145.833   23.167  ?   ?   112.093   9.0934 0.000000 9.093424 
1 1 1   14   -4   35 o   75.797   9.4021   67.319   15.987   0.0000   0.0000   67.319   15.987  ?   ?    75.797   9.4021 0.000000 9.402128 
1 1 1   14   -4   36 o  147.648   6.5730  251.329   22.192  281.569   30.359  216.629   32.521  156.000   8.5216  136.419   10.479 19.58087 13.50665 
1 1 1   14   -4   37 o  198.903   7.1421  456.330   32.513  474.215   44.519  435.885   47.597  202.257   9.6291  193.617   10.766 8.640076 14.44389 
1 1 1   14   -4   38 o  144.247   6.5666  240.124   21.657  243.475   29.411  236.156   32.010  144.844   8.9004  142.441   9.8638 2.402969 13.28576 
1 1 1   14   -4   39 o   43.629   8.7009   22.788   8.3970   33.280   11.467   10.657   12.330   52.742   9.8460   33.529   12.280 19.21370 15.73995 
1 1 1   14   -4   40 o   67.056   7.0520   52.478   10.678   61.483   14.523   41.880   15.755   72.281   8.9561   58.789   12.094 13.49210 15.04940 
1 1 1   14   -4   41 o  162.672   6.8361  306.361   25.436  328.920   34.632  279.940   37.481  167.954   9.0279  154.382   10.656 13.57193 13.96593 
1 1 1   14   -4   42 o   14.118   6.8786 -12.8919   7.1830 -12.8919   7.1830   0.0000   0.0000   14.118   6.8786  ?   ?  0.000000 6.878563 
1 1 1   14   -4   43 o  110.314   8.9340  143.472   22.400  143.472   22.400   0.0000   0.0000  110.314   8.9340  ?   ?  0.000000 8.934012 
1 1 1   14   -4   44 o   25.652   9.0364   6.8876   6.6036   7.3171   9.2518   6.4416   9.4284   28.203   10.580   27.648   10.608 0.5557804 14.98160 
1 1 1   14   -4   45 o   64.836   9.7932   51.056   14.103   51.056   14.103   0.0000   0.0000   64.836   9.7932  ?   ?  0.000000 9.793169 
1 1 1   14   -4   46 o   99.481   6.8329  116.522   15.488  108.605   19.932  128.586   24.605   94.976   9.2727  102.684   10.605 -7.708069 14.08730 
1 1 1   14   -4   47 f  110.203   10.991  150.134   27.398   0.0000   0.0000  150.134   27.398  ?   ?   110.203   10.991 0.000000 10.99118 
1 1 1   14   -4   48 f   51.041   9.1080   32.342   10.266   15.697   12.879   61.356   17.003   36.139   12.628   69.691   11.008 -33.55281 16.75224 
1 1 1   14   -4   49 o   45.616   9.7031   26.400   9.8345   13.270   11.698   58.041   18.160   33.612   12.009   66.592   12.351 -32.98043 17.22629 
1 1 1   14   -4   50 f   77.292   8.5042   73.413   14.820   52.842   21.493   92.058   20.462   60.922   15.388   85.047   10.734 -24.12497 18.76138 
1 1 1   14   -4   51 o   79.821   8.7058   79.315   15.672   58.979   21.933  100.533   22.403   63.687   15.229   87.606   11.427 -23.91885 19.03920 
1 1 1   14   -4   52 o   0.0000   0.0000 -45.7421   10.574   0.0000   0.0000 -45.7421   10.574  ?   ?    0.0000   0.0000 0.000000 0.000000 
1 1 1   14   -3    1 o  1000.95   32.950 11572.91  755.037 11572.91  755.037   0.0000   0.0000  1000.95   32.950  ?   ?  0.000000 32.94963 
1 1 1   14   -3    2 o  460.342   16.902  2436.55  178.064  2436.55  178.064   0.0000   0.0000  460.342   16.902  ?   ?  0.000000 16.90186 
1 1 1   14   -3    3 o  1298.64   42.315 19566.96  1258.07 19566.96  1258.07   0.0000   0.0000  1298.64   42.315  ?   ?  0.000000 42.31520 
1 1 1   14   -3    4 o  751.664   25.271  6509.88  434.842  6509.88  434.842   0.0000   0.0000  751.664   25.271  ?   ?  0.000000 25.27126 
1 1 1   14   -3    5 o  390.143   14.899  1749.75  133.008  1749.75  133.008   0.0000   0.0000  390.143   14.899  ?   ?  0.000000 14.89882 
1 1 1   14   -3    6 o   89.440   9.3271   92.741   18.843   92.741   18.843   0.0000   0.0000   89.440   9.3271  ?   ?  0.000000 9.327148 
1 1 1   14   -3    7 o  110.460   9.3264  140.932   23.396  140.932   23.396   0.0000   0.0000  110.460   9.3264  ?   ?  0.000000 9.326426 
1 1 1   14   -3    8 f  425.195   15.774  2078.60  153.490  2078.60  153.490   0.0000   0.0000  425.195   15.774  ?   ?  0.000000 15.77420 
1 1 1   14   -3    9 o  1134.14   37.052 14895.51  962.037 14895.51  962.037   0.0000   0.0000  1134.14   37.052  ?   ?  0.000000 37.05170 
1 1 1   14   -3   10 o  783.525   26.147  7076.52  468.990  7076.52  468.990   0.0000   0.0000  783.525   26.147  ?   ?  0.000000 26.14689 
1 1 1   14   -3   11 o  382.060   10.285  1675.51   90.000  1520.58  126.769  1832.95  127.796  363.631   15.241  399.391   13.979 -35.75980 20.68137 
1 1 1   14   -3   12 o  404.565   10.703  1878.74   99.176  1846.83  139.745  1911.13  140.773  400.814   15.237  407.753   15.086 -6.938843 21.44144 
1 1 1   14   -3   13 o  926.019   21.428  9857.54  454.888  9525.61  642.658 10190.82  643.963  908.360   30.907  939.783   29.929 -31.42316 43.02283 
1 1 1   14   -3   14 f  488.954   12.321  2744.72  137.997  2775.71  194.484  2713.30  195.837  491.330   17.294  485.739   17.616 5.590271 24.68613 
1 1 1   14   -3   15 o  1088.91   24.956 13645.52  622.975 13226.65  880.147 14066.06  881.894  1069.19   35.960  1102.92   34.924 -33.73145 50.12790 
1 1 1   14   -3   16 o  1161.22   26.580 15528.57  707.559 15479.92  999.719 15577.39  1001.56  1156.06   37.773  1159.71   37.723 -3.653809 53.38393 
1 1 1   14   -3   17 o  1087.24   24.938 13608.03  621.564 13504.36  877.916 13712.23  880.136  1080.14   35.503  1088.49   35.318 -8.344971 50.07838 
1 1 1   14   -3   18 o  684.019   23.152  5390.23  362.522   0.0000   0.0000  5390.23  362.522  ?   ?   684.019   23.152 0.000000 23.15228 
1 1 1   14   -3   19 o  657.684   22.366  4983.26  336.727   0.0000   0.0000  4983.26  336.727  ?   ?   657.684   22.366 0.000000 22.36630 
1 1 1   14   -3   20 o  1072.70   35.165 13344.54  863.578   0.0000   0.0000 13344.54  863.578  ?   ?   1072.70   35.165 0.000000 35.16498 
1 1 1   14   -3   21 o  941.962   21.722 10217.10  469.071  9983.21  661.815 10453.18  664.929  928.373   31.141  950.178   30.566 -21.80420 43.63511 
1 1 1   14   -3   22 f  463.569   11.686  2468.48  124.091  2416.86  173.932  2521.99  177.095  458.193   16.586  468.072   16.530 -9.879150 23.41682 
1 1 1   14   -3   23 o  292.789   11.880  986.022   79.575  986.022   79.575   0.0000   0.0000  292.789   11.880  ?   ?  0.000000 11.88020 
1 1 1   14   -3   24 o  442.445   11.229  2249.75  113.801  2149.43  159.230  2354.48  162.703  431.855   16.112  452.069   15.724 -20.21432 22.51287 
1 1 1   14   -3   25 o  380.443   14.510  1668.19  126.314   0.0000   0.0000  1668.19  126.314  ?   ?   380.443   14.510 0.000000 14.50980 
1 1 1   14   -3   26 o  464.786   11.698  2485.65  124.546  2452.22  174.238  2520.56  178.093  460.771   16.522  467.127   16.657 -6.355652 23.46161 
1 1 1   14   -3   27 o  218.420   7.3014  548.255   36.508  544.735   50.137  552.227   53.264  217.460   10.085  218.892   10.647 -1.431778 14.66463 
1 1 1   14   -3   28 o  460.343   11.618  2441.31  122.505  2420.39  171.188  2463.28  175.385  457.235   16.358  461.201   16.615 -3.966156 23.31660 
1 1 1   14   -3   29 o  153.551   8.8030  271.934   30.858  271.934   30.858   0.0000   0.0000  153.551   8.8030  ?   ?  0.000000 8.803023 
1 1 1   14   -3   30 o  105.572   8.2195  128.896   19.736  128.896   19.736   0.0000   0.0000  105.572   8.2195  ?   ?  0.000000 8.219503 
1 1 1   14   -3   31 o  191.551   9.4493  423.415   41.366  423.415   41.366   0.0000   0.0000  191.551   9.4493  ?   ?  0.000000 9.449314 
1 1 1   14   -3   32 o  228.939   7.4707  603.269   39.156  611.972   53.822  593.484   57.070  230.172   10.226  226.519   11.023 3.652618 15.03586 
1 1 1   14   -3   33 o  164.099   6.6648  310.044   25.020  334.980   34.205  281.348   36.693  170.308   8.7908  155.804   10.332 14.50433 13.56542 
1 1 1   14   -3   34 o  186.492   6.9184  400.578   29.527  415.079   40.402  383.953   43.258  189.473   9.3301  182.017   10.411 7.456024 13.97966 
1 1 1   14   -3   35 o  230.056   11.024  613.937   57.972   0.0000   0.0000  613.937   57.972  ?   ?   230.056   11.024 0.000000 11.02426 
1 1 1   14   -3   36 o  124.621   9.3970  180.392   26.648   0.0000   0.0000  180.392   26.648  ?   ?   124.621   9.3970 0.000000 9.397026 
1 1 1   14   -3   37 o   91.197   6.4171   96.178   13.330  104.881   18.297   86.333   19.460   94.954   8.4952   85.793   10.087 9.160957 13.18783 
1 1 1   14   -3   38 o  198.034   7.1673  452.618   32.484  491.990   44.456  407.512   47.583  205.969   9.4402  186.971   11.152 18.99815 14.61129 
1 1 1   14   -3   39 o  219.549   7.4680  556.928   37.532  588.841   51.458  520.654   54.862  225.057   9.9988  211.157   11.376 13.89972 15.14530 
1 1 1   14   -3   40 o  227.919   7.5793  600.997   39.546  611.896   54.164  588.554   57.874  229.070   10.341  224.282   11.292 4.788528 15.31189 
1 1 1   14   -3   41 o   86.314   6.7088   86.568   13.171  111.341   18.151   59.021   19.140   97.663   8.1825   69.867   12.405 27.79507 14.86020 
1 1 1   14   -3   42 o  247.482   7.9935  712.463   45.291  764.448   62.113  653.440   66.183  254.928   10.652  234.626   12.348 20.30228 16.30766 
1 1 1   14   -3   43 o   21.521   9.5519  -3.0003   9.4020  -3.0003   9.4020   0.0000   0.0000   21.521   9.5519  ?   ?  0.000000 9.551948 
1 1 1   14   -3   44 o  145.684   9.1267  250.889   30.327  250.889   30.327   0.0000   0.0000  145.684   9.1267  ?   ?  0.000000 9.126656 
1 1 1   14   -3   45 o   49.858   7.7298   29.813   8.5492   36.091   11.905   23.130   12.284   54.283   9.9331   43.008   12.004 11.27499 15.58105 
1 1 1   14   -3   46 o   0.0000   0.0000 -21.9536   2.1917   0.0000   0.0000 -21.9536   2.1917  ?   ?    0.0000   0.0000 0.000000 0.000000 
1 1 1   14   -3   47 o   59.452   7.9220   42.617   10.529   38.967   13.046   49.435   17.830   55.770   10.591   61.818   12.994 -6.048481 16.76408 
1 1 1   14   -3   48 o   29.333   12.201   4.6966   13.548   0.0000   0.0000   4.6966   13.548  ?   ?    29.333   12.201 0.000000 12.20075 
1 1 1   14   -3   49 o  102.916   7.1319  126.671   16.722  100.877   20.795  173.882   28.133   89.796   10.287  117.911   10.518 -28.11568 14.71249 
1 1 1   14   -3   50 o  117.085   7.0367  164.219   18.800  142.552   23.539  202.388   31.242  107.009   9.7009  126.364   10.891 -19.35442 14.58499 
1 1 1   14   -3   51 o   60.609   10.502   47.622   14.063   33.362   17.581   72.964   23.436   48.141   14.635   71.646   14.760 -23.50513 20.78564 
1 1 1   14   -3   52 o   19.950   9.1265  -4.4509   9.3628   10.119   10.745 -50.4054   19.083   30.029   11.371   19.131   9.6257 10.89743 14.89833 
1 1 1   14   -3   53 o   23.838   10.338   1.0593   10.450  -4.9399   12.217   17.419   20.175   22.733   10.409   37.688   15.187 -14.95498 18.41212 
1 1 1   14   -2    0 o  459.783   16.866  2430.67  177.473  2430.67  177.473   0.0000   0.0000  459.783   16.866  ?   ?  0.000000 16.86620 
1 1 1   14   -2    1 o  846.456   28.184  8262.26  546.134  8262.26  546.134   0.0000   0.0000  846.456   28.184  ?   ?  0.000000 28.18395 
1 1 1   14   -2    2 o  1158.98   37.903 15553.90  1005.69 15553.90  1005.69   0.0000   0.0000  1158.98   37.903  ?   ?  0.000000 37.90289 
1 1 1   14   -2    3 o  462.243   16.949  2457.03  179.295  2457.03  179.295   0.0000   0.0000  462.243   16.949  ?   ?  0.000000 16.94862 
1 1 1   14   -2    4 f  848.312   28.236  8302.55  548.344  8302.55  548.344   0.0000   0.0000  848.312   28.236  ?   ?  0.000000 28.23605 
1 1 1   14   -2    5 o  286.365   12.391  942.735   81.153  942.735   81.153   0.0000   0.0000  286.365   12.391  ?   ?  0.000000 12.39119 
1 1 1   14   -2    6 o  561.031   19.621  3622.30  251.968  3622.30  251.968   0.0000   0.0000  561.031   19.621  ?   ?  0.000000 19.62132 
1 1 1   14   -2    7 o  1568.34   51.139 28766.48  1836.15 28766.48  1836.15   0.0000   0.0000  1568.34   51.139  ?   ?  0.000000 51.13869 
1 1 1   14   -2    8 o  1581.31   51.565 29255.01  1866.76 29255.01  1866.76   0.0000   0.0000  1581.31   51.565  ?   ?  0.000000 51.56477 
1 1 1   14   -2    9 o  362.850   14.131  1513.61  117.319  1513.61  117.319   0.0000   0.0000  362.850   14.131  ?   ?  0.000000 14.13095 
1 1 1   14   -2   10 o  1499.29   48.831 26232.82  1676.09 26232.82  1676.09   0.0000   0.0000  1499.29   48.831  ?   ?  0.000000 48.83056 
1 1 1   14   -2   11 o  634.476   21.681  4634.67  314.886  4634.67  314.886   0.0000   0.0000  634.476   21.681  ?   ?  0.000000 21.68091 
1 1 1   14   -2   12 o  161.736   9.7263  301.109   35.896  301.109   35.896   0.0000   0.0000  161.736   9.7263  ?   ?  0.000000 9.726324 
1 1 1   14   -2   13 o  362.058   9.9271  1504.63   82.317  1519.93  115.878  1489.05  116.956  363.651   13.926  359.913   14.203 3.737946 19.89108 
1 1 1   14   -2   14 o  157.031   6.8140  283.259   24.471  265.805   34.230  301.505   34.998  151.913   9.8826  161.863   9.4731 -9.949310 13.68964 
1 1 1   14   -2   15 o  1178.56   26.919 15995.31  727.278 15349.18  1027.68 16643.57  1029.38  1150.93   39.007  1199.02   37.496 -48.08606 54.10596 
1 1 1   14   -2   16 o  169.722   6.9102  330.826   26.830  306.151   37.412  356.955   38.498  163.067   10.057  176.158   9.5690 -13.09105 13.88183 
1 1 1   14   -2   17 o  808.450   18.875  7509.83  349.809  7285.44  493.715  7736.03  495.699  794.796   27.137  819.160   26.431 -24.36444 37.88168 
1 1 1   14   -2   18 o  486.088   12.198  2712.92  135.818  2648.63  190.964  2778.73  193.207  479.866   17.388  491.546   17.172 -11.67987 24.43826 
1 1 1   14   -2   19 o  258.205   11.588  766.513   68.419   0.0000   0.0000  766.513   68.419  ?   ?   258.205   11.588 0.000000 11.58839 
1 1 1   14   -2   20 o  515.600   18.241  3059.45  215.267   0.0000   0.0000  3059.45  215.267  ?   ?   515.600   18.241 0.000000 18.24107 
1 1 1   14   -2   21 o  775.525   25.935  6944.90  460.434   0.0000   0.0000  6944.90  460.434  ?   ?   775.525   25.935 0.000000 25.93482 
1 1 1   14   -2   23 o  298.100   8.6136  1020.36   58.801  992.202   81.709  1050.62   84.687  293.694   12.162  302.223   12.249 -8.528961 17.26123 
1 1 1   14   -2   24 o  507.879   12.611  2963.66  146.829  3034.04  205.898  2890.83  209.444  513.007   17.533  500.613   18.281 12.39380 25.33006 
1 1 1   14   -2   25 o  559.026   13.568  3594.31  173.885  3476.00  243.941  3716.52  247.927  548.431   19.434  567.190   19.095 -18.75854 27.24472 
1 1 1   14   -2   26 o  416.696   10.776  1996.80  102.851  1989.10  143.563  2004.92  147.419  415.236   15.107  416.823   15.455 -1.587341 21.61156 
1 1 1   14   -2   27 o  272.432   8.1819  853.025   51.041  879.018   70.490  824.376   74.005  276.238   11.154  267.380   12.105 8.857941 16.46036 
1 1 1   14   -2   28 o  214.641   7.2429  529.561   35.588  514.608   48.742  546.634   52.082  211.304   10.091  217.751   10.464 -6.446548 14.53738 
1 1 1   14   -2   29 o  189.995   6.8868  415.034   29.946  397.014   40.768  436.149   44.132  185.545   9.6174  194.460   9.9326 -8.915436 13.82573 
1 1 1   14   -2   30 f  272.272   8.1502  852.881   50.814  860.271   69.968  844.634   73.917  273.001   11.204  270.374   11.955 2.627533 16.38440 
1 1 1   14   -2   31 o  446.954   15.994  2320.76  163.615  2320.76  163.615   0.0000   0.0000  446.954   15.994  ?   ?  0.000000 15.99423 
1 1 1   14   -2   32 o  368.002   13.773  1570.47  115.990  1570.47  115.990   0.0000   0.0000  368.002   13.773  ?   ?  0.000000 13.77329 
1 1 1   14   -2   33 o  106.621   6.2535  131.071   15.218  138.852   20.710  121.939   22.436  109.514   8.3114  102.393   9.6730 7.120934 12.75327 
1 1 1   14   -2   34 o  205.688   7.1681  487.311   33.748  492.230   46.091  481.626   49.550  206.295   9.7738  203.887   10.638 2.408600 14.44627 
1 1 1   14   -2   35 o  209.046   7.2480  503.595   34.682  529.846   47.459  473.509   50.807  213.985   9.6998  201.984   11.014 12.00130 14.67650 
1 1 1   14   -2   36 o  161.058   6.6375  298.974   24.454  297.957   33.283  300.168   36.050  160.397   9.0887  160.855   9.8230 -0.4579163 13.38264 
1 1 1   14   -2   37 o  243.561   11.414  689.885   63.554   0.0000   0.0000  689.885   63.554  ?   ?   243.561   11.414 0.000000 11.41420 
1 1 1   14   -2   38 o   99.503   9.4694  115.584   21.340   0.0000   0.0000  115.584   21.340  ?   ?    99.503   9.4694 0.000000 9.469387 
1 1 1   14   -2   39 o  150.025   6.6245  259.866   22.727  273.608   30.881  243.628   33.568  153.528   8.8111  144.529   10.197 8.998901 13.47647 
1 1 1   14   -2   40 o  176.517   6.9261  360.104   27.973  382.015   38.053  334.345   41.260  181.259   9.1878  169.108   10.698 12.15074 14.10180 
1 1 1   14   -2   41 o   36.367   8.9798   15.970   7.4411   22.926   10.901   9.9004   10.182   43.449   10.950   31.340   11.203 12.10893 15.66556 
1 1 1   14   -2   42 o  123.267   6.5013  176.205   18.307  181.935   24.877  169.436   27.037  124.681   8.7591  119.950   9.9212 4.731667 13.23456 
1 1 1   14   -2   43 o  100.409   6.5875  117.392   15.080  145.413   20.570   84.836   22.172  111.374   8.1121   83.723   11.886 27.65105 14.39007 
1 1 1   14   -2   44 o  112.389   6.4801  147.240   16.625  151.492   22.500  142.127   24.673  113.245   8.7342  109.181   9.9674 4.064445 13.25275 
1 1 1   14   -2   45 o   29.320   10.537   8.9371   9.0216   8.9371   9.0216   0.0000   0.0000   29.320   10.537  ?   ?  0.000000 10.53732 
1 1 1   14   -2   46 o   99.470   6.6271  116.251   15.026  123.674   20.551  107.725   22.024  101.632   8.9108   94.088   10.384 7.543816 13.68281 
1 1 1   14   -2   47 o  101.992   6.6039  122.642   15.358  142.198   20.737   98.889   22.855  108.965   8.3657   89.076   11.457 19.88845 14.18623 
1 1 1   14   -2   48 o   39.230   9.3996   19.364   8.3426   22.533   10.079   12.468   14.868   42.039   10.492   34.804   13.329 7.235378 16.96295 
1 1 1   14   -2   49 o  128.529   11.876  210.854   34.597   0.0000 